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 nid01055 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.078676 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppprod2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE prod1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 50000000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 62.95 0 0 Info: PERIODIC CELL BASIS 2 0 66.3919 0 Info: PERIODIC CELL BASIS 3 0 0 74.3024 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: VELOCITY FILE prod1.vel 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 prod2.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 40930000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME prod2.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME prod2 Info: RESTART FILENAME prod2 Info: RESTART FREQUENCY 5000 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: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -4.62804e-05 -4.62804e-05 2.44576e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE 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 1396367044 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil3.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: BINARY COORDINATES prod1.coor Info: FIRST TIMESTEP 40925000 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: 1.46719 Info: TIME FOR READING PDB FILE: 0.133693 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 1.00962 g/cm^3 Info: ATOM DENSITY = 0.104033 atoms/A^3 Info: ***************************** Info: Reading from binary file prod1.coor Info: Info: Entering startup at 1.8016 s, 3313.92 MB of memory in use Info: Startup phase 0 took 0.00104785 s, 3313.92 MB of memory in use Info: Startup phase 1 took 0.20539 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.00046587 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000206947 s, 3322.04 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file prod1.vel Info: REMOVING COM VELOCITY -0.0196335 -0.0727271 0.0110909 Info: LARGEST PATCH (70) HAS 429 ATOMS Info: Startup phase 4 took 0.0438411 s, 3327.09 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 0.00728202 s, 3327.09 MB of memory in use Info: Startup phase 6 took 0.00585485 s, 3327.09 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0111592 s, 3327.09 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 0.00911403 s, 3327.09 MB of memory in use Info: Startup phase 9 took 0.000241995 s, 3327.09 MB of memory in use Info: Startup phase 10 took 7.39098e-05 s, 3327.09 MB of memory in use Info: Finished startup at 2.08628 s, 3327.09 MB of memory in use Info: useSync: 1 useProxySync: 0 PRESSURE: 40925000 288.398 159.373 256.438 159.373 309.05 -627.407 256.438 -627.407 370.376 GPRESSURE: 40925000 395.511 165.631 185.66 112.847 174.429 -566.807 208.509 -552.722 451.332 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40925000 1831.3710 10440.4100 6832.6992 82.0425 -67893.9387 -599.5679 0.0000 0.0000 21915.3277 -27391.6562 309.6966 -49306.9839 -27216.6840 309.6966 322.6081 340.4241 310537.2293 322.6081 340.4241 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 2.20426 LDB: ============== END OF LOAD BALANCING =============== 2.20455 LDB: =============== DONE WITH MIGRATION ================ 2.2055 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.60963 LDB: Largest compute 806 load 0.096441 is 41.4% of average load 0.233054 LDB: Average compute 0.009663 is 4.1% of average load 0.233054 LDB: Partitioning computes with target load 0.023305 LDB: Partitioning compute 159 with load 0.056041 by 3 LDB: Partitioning compute 1818 with load 0.086813 by 4 LDB: Partitioning compute 1822 with load 0.027403 by 2 LDB: Partitioning compute 1832 with load 0.029244 by 2 LDB: Partitioning compute 103 with load 0.043964 by 2 LDB: Partitioning compute 586 with load 0.067724 by 3 LDB: Partitioning compute 600 with load 0.028482 by 2 LDB: Partitioning compute 139 with load 0.057602 by 3 LDB: Partitioning compute 1378 with load 0.068753 by 3 LDB: Partitioning compute 1392 with load 0.027012 by 2 LDB: Partitioning compute 116 with load 0.065872 by 3 LDB: Partitioning compute 872 with load 0.092213 by 4 LDB: Partitioning compute 876 with load 0.026299 by 2 LDB: Partitioning compute 886 with load 0.029133 by 2 LDB: Partitioning compute 107 with load 0.055327 by 3 LDB: Partitioning compute 674 with load 0.092437 by 4 LDB: Partitioning compute 678 with load 0.026726 by 2 LDB: Partitioning compute 688 with load 0.026959 by 2 LDB: Partitioning compute 128 with load 0.045461 by 2 LDB: Partitioning compute 1136 with load 0.072833 by 4 LDB: Partitioning compute 1150 with load 0.027365 by 2 LDB: Partitioning compute 102 with load 0.051869 by 3 LDB: Partitioning compute 564 with load 0.075775 by 4 LDB: Partitioning compute 578 with load 0.032001 by 2 LDB: Partitioning compute 87 with load 0.051223 by 3 LDB: Partitioning compute 234 with load 0.073835 by 4 LDB: Partitioning compute 248 with load 0.026163 by 2 LDB: Partitioning compute 123 with load 0.052376 by 3 LDB: Partitioning compute 1026 with load 0.080007 by 4 LDB: Partitioning compute 1030 with load 0.024390 by 2 LDB: Partitioning compute 1040 with load 0.024779 by 2 LDB: Partitioning compute 112 with load 0.053616 by 3 LDB: Partitioning compute 784 with load 0.081161 by 4 LDB: Partitioning compute 798 with load 0.024911 by 2 LDB: Partitioning compute 167 with load 0.050837 by 3 LDB: Partitioning compute 1994 with load 0.075152 by 4 LDB: Partitioning compute 2008 with load 0.028098 by 2 LDB: Partitioning compute 144 with load 0.042934 by 2 LDB: Partitioning compute 1488 with load 0.065442 by 3 LDB: Partitioning compute 1502 with load 0.027588 by 2 LDB: Partitioning compute 163 with load 0.049510 by 3 LDB: Partitioning compute 1906 with load 0.077591 by 4 LDB: Partitioning compute 1920 with load 0.023735 by 2 LDB: Partitioning compute 165 with load 0.056001 by 3 LDB: Partitioning compute 1950 with load 0.088027 by 4 LDB: Partitioning compute 1954 with load 0.028903 by 2 LDB: Partitioning compute 1964 with load 0.030791 by 2 LDB: Partitioning compute 98 with load 0.047486 by 3 LDB: Partitioning compute 476 with load 0.070047 by 4 LDB: Partitioning compute 490 with load 0.026570 by 2 LDB: Partitioning compute 89 with load 0.046857 by 3 LDB: Partitioning compute 278 with load 0.066995 by 3 LDB: Partitioning compute 292 with load 0.025765 by 2 LDB: Partitioning compute 150 with load 0.053101 by 3 LDB: Partitioning compute 1620 with load 0.076790 by 4 LDB: Partitioning compute 1624 with load 0.023448 by 2 LDB: Partitioning compute 1634 with load 0.029594 by 2 LDB: Partitioning compute 152 with load 0.056663 by 3 LDB: Partitioning compute 1664 with load 0.084143 by 4 LDB: Partitioning compute 1668 with load 0.023692 by 2 LDB: Partitioning compute 1678 with load 0.032752 by 2 LDB: Partitioning compute 110 with load 0.046897 by 3 LDB: Partitioning compute 740 with load 0.077382 by 4 LDB: Partitioning compute 96 with load 0.046628 by 3 LDB: Partitioning compute 432 with load 0.069898 by 3 LDB: Partitioning compute 446 with load 0.027761 by 2 LDB: Partitioning compute 90 with load 0.045388 by 2 LDB: Partitioning compute 300 with load 0.065852 by 3 LDB: Partitioning compute 314 with load 0.029683 by 2 LDB: Partitioning compute 131 with load 0.033643 by 2 LDB: Partitioning compute 1202 with load 0.051754 by 3 LDB: Partitioning compute 1216 with load 0.025559 by 2 LDB: Partitioning compute 120 with load 0.051999 by 3 LDB: Partitioning compute 960 with load 0.085284 by 4 LDB: Partitioning compute 964 with load 0.026206 by 2 LDB: Partitioning compute 974 with load 0.029061 by 2 LDB: Partitioning compute 108 with load 0.058577 by 3 LDB: Partitioning compute 696 with load 0.094595 by 5 LDB: Partitioning compute 700 with load 0.023331 by 2 LDB: Partitioning compute 710 with load 0.032853 by 2 LDB: Partitioning compute 136 with load 0.055024 by 3 LDB: Partitioning compute 1312 with load 0.071374 by 4 LDB: Partitioning compute 1326 with load 0.030386 by 2 LDB: Partitioning compute 129 with load 0.053865 by 3 LDB: Partitioning compute 1158 with load 0.080032 by 4 LDB: Partitioning compute 1172 with load 0.029992 by 2 LDB: Partitioning compute 157 with load 0.057835 by 3 LDB: Partitioning compute 1774 with load 0.082971 by 4 LDB: Partitioning compute 1778 with load 0.023741 by 2 LDB: Partitioning compute 1788 with load 0.027222 by 2 LDB: Partitioning compute 93 with load 0.050064 by 3 LDB: Partitioning compute 366 with load 0.071446 by 4 LDB: Partitioning compute 380 with load 0.027927 by 2 LDB: Partitioning compute 101 with load 0.049971 by 3 LDB: Partitioning compute 542 with load 0.074752 by 4 LDB: Partitioning compute 556 with load 0.027993 by 2 LDB: Partitioning compute 117 with load 0.052229 by 3 LDB: Partitioning compute 894 with load 0.078108 by 4 LDB: Partitioning compute 898 with load 0.023449 by 2 LDB: Partitioning compute 908 with load 0.027254 by 2 LDB: Partitioning compute 122 with load 0.057838 by 3 LDB: Partitioning compute 1004 with load 0.088562 by 4 LDB: Partitioning compute 1008 with load 0.026219 by 2 LDB: Partitioning compute 1018 with load 0.029076 by 2 LDB: Partitioning compute 114 with load 0.056244 by 3 LDB: Partitioning compute 828 with load 0.081676 by 4 LDB: Partitioning compute 842 with load 0.032413 by 2 LDB: Partitioning compute 143 with load 0.044476 by 2 LDB: Partitioning compute 1466 with load 0.062786 by 3 LDB: Partitioning compute 1480 with load 0.026996 by 2 LDB: Partitioning compute 100 with load 0.040005 by 2 LDB: Partitioning compute 520 with load 0.064817 by 3 LDB: Partitioning compute 534 with load 0.026092 by 2 LDB: Partitioning compute 164 with load 0.057304 by 3 LDB: Partitioning compute 1928 with load 0.088109 by 4 LDB: Partitioning compute 1932 with load 0.024790 by 2 LDB: Partitioning compute 1942 with load 0.032502 by 2 LDB: Partitioning compute 166 with load 0.060157 by 3 LDB: Partitioning compute 1972 with load 0.080101 by 4 LDB: Partitioning compute 1976 with load 0.024035 by 2 LDB: Partitioning compute 1986 with load 0.024701 by 2 LDB: Partitioning compute 88 with load 0.055548 by 3 LDB: Partitioning compute 256 with load 0.078867 by 4 LDB: Partitioning compute 260 with load 0.026181 by 2 LDB: Partitioning compute 270 with load 0.032400 by 2 LDB: Partitioning compute 141 with load 0.046893 by 3 LDB: Partitioning compute 1422 with load 0.078058 by 4 LDB: Partitioning compute 1436 with load 0.024503 by 2 LDB: Partitioning compute 109 with load 0.057519 by 3 LDB: Partitioning compute 718 with load 0.072498 by 4 LDB: Partitioning compute 722 with load 0.024924 by 2 LDB: Partitioning compute 732 with load 0.027588 by 2 LDB: Partitioning compute 162 with load 0.053535 by 3 LDB: Partitioning compute 1884 with load 0.076888 by 4 LDB: Partitioning compute 1898 with load 0.025798 by 2 LDB: Partitioning compute 130 with load 0.044447 by 2 LDB: Partitioning compute 1180 with load 0.054563 by 3 LDB: Partitioning compute 1194 with load 0.025091 by 2 LDB: Partitioning compute 121 with load 0.054986 by 3 LDB: Partitioning compute 982 with load 0.088149 by 4 LDB: Partitioning compute 986 with load 0.027014 by 2 LDB: Partitioning compute 996 with load 0.029296 by 2 LDB: Partitioning compute 151 with load 0.053689 by 3 LDB: Partitioning compute 1642 with load 0.075762 by 4 LDB: Partitioning compute 1656 with load 0.031199 by 2 LDB: Partitioning compute 149 with load 0.056026 by 3 LDB: Partitioning compute 1598 with load 0.089645 by 4 LDB: Partitioning compute 1612 with load 0.029173 by 2 LDB: Partitioning compute 95 with load 0.055721 by 3 LDB: Partitioning compute 410 with load 0.076381 by 4 LDB: Partitioning compute 424 with load 0.034187 by 2 LDB: Partitioning compute 115 with load 0.052183 by 3 LDB: Partitioning compute 850 with load 0.081849 by 4 LDB: Partitioning compute 854 with load 0.023765 by 2 LDB: Partitioning compute 864 with load 0.028862 by 2 LDB: Partitioning compute 137 with load 0.045128 by 2 LDB: Partitioning compute 1334 with load 0.062814 by 3 LDB: Partitioning compute 1348 with load 0.025123 by 2 LDB: Partitioning compute 156 with load 0.048608 by 3 LDB: Partitioning compute 1752 with load 0.077354 by 4 LDB: Partitioning compute 1766 with load 0.026060 by 2 LDB: Partitioning compute 158 with load 0.058751 by 3 LDB: Partitioning compute 1796 with load 0.092277 by 4 LDB: Partitioning compute 1800 with load 0.026159 by 2 LDB: Partitioning compute 1810 with load 0.033432 by 2 LDB: Partitioning compute 84 with load 0.052364 by 3 LDB: Partitioning compute 168 with load 0.076492 by 4 LDB: Partitioning compute 182 with load 0.032869 by 2 LDB: Partitioning compute 94 with load 0.044020 by 2 LDB: Partitioning compute 388 with load 0.066177 by 3 LDB: Partitioning compute 402 with load 0.025323 by 2 LDB: Partitioning compute 111 with load 0.059338 by 3 LDB: Partitioning compute 762 with load 0.079448 by 4 LDB: Partitioning compute 766 with load 0.024856 by 2 LDB: Partitioning compute 776 with load 0.026236 by 2 LDB: Partitioning compute 142 with load 0.048471 by 3 LDB: Partitioning compute 1444 with load 0.068704 by 3 LDB: Partitioning compute 1458 with load 0.026652 by 2 LDB: Partitioning compute 138 with load 0.044612 by 2 LDB: Partitioning compute 1356 with load 0.075303 by 4 LDB: Partitioning compute 1370 with load 0.027864 by 2 LDB: Partitioning compute 135 with load 0.050923 by 3 LDB: Partitioning compute 1290 with load 0.071710 by 4 LDB: Partitioning compute 1304 with load 0.028776 by 2 LDB: Partitioning compute 86 with load 0.050997 by 3 LDB: Partitioning compute 212 with load 0.080015 by 4 LDB: Partitioning compute 226 with load 0.029347 by 2 LDB: Partitioning compute 133 with load 0.048525 by 3 LDB: Partitioning compute 1246 with load 0.075380 by 4 LDB: Partitioning compute 1250 with load 0.023669 by 2 LDB: Partitioning compute 1260 with load 0.031367 by 2 LDB: Partitioning compute 126 with load 0.049505 by 3 LDB: Partitioning compute 1092 with load 0.065806 by 3 LDB: Partitioning compute 1106 with load 0.028738 by 2 LDB: Partitioning compute 134 with load 0.045695 by 2 LDB: Partitioning compute 1268 with load 0.069761 by 3 LDB: Partitioning compute 1282 with load 0.029443 by 2 LDB: Partitioning compute 105 with load 0.056697 by 3 LDB: Partitioning compute 630 with load 0.093246 by 5 LDB: Partitioning compute 634 with load 0.027141 by 2 LDB: Partitioning compute 644 with load 0.028974 by 2 LDB: Partitioning compute 118 with load 0.056015 by 3 LDB: Partitioning compute 916 with load 0.078695 by 4 LDB: Partitioning compute 930 with load 0.032586 by 2 LDB: Partitioning compute 140 with load 0.045346 by 2 LDB: Partitioning compute 1400 with load 0.062418 by 3 LDB: Partitioning compute 1414 with load 0.024740 by 2 LDB: Partitioning compute 125 with load 0.049420 by 3 LDB: Partitioning compute 1070 with load 0.074456 by 4 LDB: Partitioning compute 1084 with load 0.029748 by 2 LDB: Partitioning compute 154 with load 0.063438 by 3 LDB: Partitioning compute 1708 with load 0.095265 by 5 LDB: Partitioning compute 1712 with load 0.025402 by 2 LDB: Partitioning compute 1722 with load 0.029810 by 2 LDB: Partitioning compute 146 with load 0.051949 by 3 LDB: Partitioning compute 1532 with load 0.065890 by 3 LDB: Partitioning compute 1546 with load 0.027534 by 2 LDB: Partitioning compute 148 with load 0.053493 by 3 LDB: Partitioning compute 1576 with load 0.077420 by 4 LDB: Partitioning compute 1580 with load 0.025566 by 2 LDB: Partitioning compute 1590 with load 0.025403 by 2 LDB: Partitioning compute 127 with load 0.044223 by 2 LDB: Partitioning compute 1114 with load 0.064460 by 3 LDB: Partitioning compute 1128 with load 0.029349 by 2 LDB: Partitioning compute 132 with load 0.046577 by 2 LDB: Partitioning compute 1224 with load 0.072015 by 4 LDB: Partitioning compute 1228 with load 0.024015 by 2 LDB: Partitioning compute 1238 with load 0.027388 by 2 LDB: Partitioning compute 145 with load 0.048429 by 3 LDB: Partitioning compute 1510 with load 0.077996 by 4 LDB: Partitioning compute 1524 with load 0.032180 by 2 LDB: Partitioning compute 160 with load 0.058949 by 3 LDB: Partitioning compute 1840 with load 0.090812 by 4 LDB: Partitioning compute 1854 with load 0.031924 by 2 LDB: Partitioning compute 104 with load 0.055269 by 3 LDB: Partitioning compute 608 with load 0.077057 by 4 LDB: Partitioning compute 622 with load 0.027361 by 2 LDB: Partitioning compute 97 with load 0.044279 by 2 LDB: Partitioning compute 454 with load 0.059951 by 3 LDB: Partitioning compute 468 with load 0.023349 by 2 LDB: Partitioning compute 124 with load 0.063547 by 3 LDB: Partitioning compute 1048 with load 0.087595 by 4 LDB: Partitioning compute 1052 with load 0.024908 by 2 LDB: Partitioning compute 1062 with load 0.029913 by 2 LDB: Partitioning compute 99 with load 0.047312 by 3 LDB: Partitioning compute 498 with load 0.060891 by 3 LDB: Partitioning compute 512 with load 0.026060 by 2 LDB: Partitioning compute 147 with load 0.052634 by 3 LDB: Partitioning compute 1554 with load 0.081632 by 4 LDB: Partitioning compute 1558 with load 0.025990 by 2 LDB: Partitioning compute 1568 with load 0.027072 by 2 LDB: Partitioning compute 91 with load 0.045754 by 2 LDB: Partitioning compute 322 with load 0.071297 by 4 LDB: Partitioning compute 326 with load 0.023480 by 2 LDB: Partitioning compute 336 with load 0.030805 by 2 LDB: Partitioning compute 153 with load 0.052830 by 3 LDB: Partitioning compute 1686 with load 0.079559 by 4 LDB: Partitioning compute 1690 with load 0.025716 by 2 LDB: Partitioning compute 1700 with load 0.028888 by 2 LDB: Partitioning compute 106 with load 0.058253 by 3 LDB: Partitioning compute 652 with load 0.080008 by 4 LDB: Partitioning compute 656 with load 0.025068 by 2 LDB: Partitioning compute 666 with load 0.025394 by 2 LDB: Partitioning compute 119 with load 0.052984 by 3 LDB: Partitioning compute 938 with load 0.071857 by 4 LDB: Partitioning compute 113 with load 0.060314 by 3 LDB: Partitioning compute 806 with load 0.096441 by 5 LDB: Partitioning compute 810 with load 0.023562 by 2 LDB: Partitioning compute 820 with load 0.029789 by 2 LDB: Partitioning compute 155 with load 0.058188 by 3 LDB: Partitioning compute 1730 with load 0.077329 by 4 LDB: Partitioning compute 1734 with load 0.025129 by 2 LDB: Partitioning compute 1744 with load 0.025312 by 2 LDB: Partitioning compute 92 with load 0.051291 by 3 LDB: Partitioning compute 344 with load 0.071108 by 4 LDB: Partitioning compute 348 with load 0.024031 by 2 LDB: Partitioning compute 358 with load 0.030034 by 2 LDB: Partitioning compute 161 with load 0.055242 by 3 LDB: Partitioning compute 1862 with load 0.080859 by 4 LDB: Partitioning compute 1866 with load 0.024784 by 2 LDB: Partitioning compute 1876 with load 0.030017 by 2 LDB: Partitioning compute 85 with load 0.051264 by 3 LDB: Partitioning compute 190 with load 0.076557 by 4 LDB: Partitioning compute 204 with load 0.031110 by 2 LDB: Increased migratable compute count from 2352 to 2855 LDB: Largest unpartitionable compute is 0.014298 LDB: ============== END OF LOAD BALANCING =============== 2.6143 LDB: =============== DONE WITH MIGRATION ================ 2.62008 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0126574 s/step 0.073249 days/ns 3327.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.72182 LDB: ============== END OF LOAD BALANCING =============== 2.72196 LDB: =============== DONE WITH MIGRATION ================ 2.72304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3.12289 LDB: Largest compute 3141 load 0.024686 is 10.6% of average load 0.232495 LDB: Average compute 0.007925 is 3.4% of average load 0.232495 LDB: TIME 3.12511 LOAD: AVG 0.232495 MAX 0.39699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.09 MB LDB: TIME 3.1345 LOAD: AVG 0.232495 MAX 0.278287 PROXIES: TOTAL 1022 MAXPE 19 MAXPATCH 16 TorusLB MEM: 3327.09 MB LDB: ============== END OF LOAD BALANCING =============== 3.14201 LDB: =============== DONE WITH MIGRATION ================ 3.14739 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124467 s/step 0.0720297 days/ns 3339.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.53002 LDB: Largest compute 3028 load 0.034533 is 11.6% of average load 0.298194 LDB: Average compute 0.010332 is 3.5% of average load 0.298194 LDB: TIME 3.53221 LOAD: AVG 0.298194 MAX 0.37832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.09 MB LDB: TIME 3.53341 LOAD: AVG 0.298194 MAX 0.37832 PROXIES: TOTAL 1022 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3351.09 MB LDB: TIME 3.57938 LOAD: AVG 0.298194 MAX 0.314544 PROXIES: TOTAL 1165 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: ============== END OF LOAD BALANCING =============== 3.5847 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.58885 Info: Initial time: 128 CPUs 0.00959638 s/step 0.0555346 days/ns 3351.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.96861 LDB: Largest compute 3028 load 0.035465 is 11.7% of average load 0.301933 LDB: Average compute 0.010378 is 3.4% of average load 0.301933 LDB: TIME 3.97159 LOAD: AVG 0.301933 MAX 0.355016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.09 MB LDB: TIME 3.973 LOAD: AVG 0.301933 MAX 0.355016 PROXIES: TOTAL 1165 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: TIME 3.98795 LOAD: AVG 0.301933 MAX 0.318487 PROXIES: TOTAL 1152 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: ============== END OF LOAD BALANCING =============== 3.99051 LDB: =============== DONE WITH MIGRATION ================ 3.9937 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00935983 s/step 0.0541657 days/ns 3351.09 MB memory Info: Benchmark time: 128 CPUs 0.00855525 s/step 0.0495096 days/ns 3351.09 MB memory Info: Benchmark time: 128 CPUs 0.0088817 s/step 0.0513987 days/ns 3351.09 MB memory PRESSURE: 40925500 -48.6469 -193.025 -63.1765 -193.025 42.8118 -178.554 -63.1765 -178.554 74.9205 GPRESSURE: 40925500 -13.8103 -152.402 -202.143 -157.553 12.069 -195.353 -264.906 -72.2343 130.095 PRESSAVG: 40925500 -40.447 -76.8948 -30.4197 -76.8948 23.9036 -18.8228 -30.4197 -18.8228 -0.34028 GPRESSAVG: 40925500 -40.6919 -77.4694 -32.3605 -76.1185 25.5716 -18.122 -31.277 -17.1201 -0.51475 TIMING: 40925500 CPU: 4.87593, 0.00966045/step Wall: 4.87593, 0.00966045/step, 24.3511 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40925500 1828.4209 10369.3397 6860.9172 76.5267 -67826.9131 -586.5959 0.0000 0.0000 21797.8258 -27480.4787 308.0361 -49278.3045 -27303.2279 310.4126 23.0285 42.7847 310518.3807 -5.6279 -5.2117 PRESSURE: 40926000 74.2859 -108.393 120.252 -108.393 89.7278 -60.399 120.252 -60.399 327.924 GPRESSURE: 40926000 100.786 -129.86 34.5331 -46.7038 34.6752 103.591 144.43 59.0386 333.543 PRESSAVG: 40926000 -50.5079 -8.51304 -98.754 -8.51304 23.3401 40.6292 -98.754 40.6292 2.22103 GPRESSAVG: 40926000 -49.5424 -8.46674 -96.9757 -9.30769 24.3215 40.4203 -98.726 40.723 0.0686116 TIMING: 40926000 CPU: 9.27738, 0.0088029/step Wall: 9.27738, 0.00880289/step, 22.1882 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40926000 1844.6549 10403.6543 6851.0358 92.0321 -67693.9354 -694.7977 0.0000 0.0000 21996.7609 -27200.5951 310.8473 -49197.3560 -27023.6070 310.0882 163.9794 156.3347 310603.0343 -8.3156 -8.3841 PRESSURE: 40926500 -311.24 -549.359 74.9067 -549.359 58.2072 -15.1194 74.9067 -15.1194 48.9772 GPRESSURE: 40926500 -318.332 -325.479 80.8573 -641.565 94.4522 54.0354 -193.939 -60.8592 19.1378 PRESSAVG: 40926500 -31.4968 38.2804 -47.8717 38.2804 14.168 -0.728824 -47.8717 -0.728824 -12.1821 GPRESSAVG: 40926500 -31.6062 41.1128 -46.5422 40.1073 13.2801 1.08331 -49.2209 1.18008 -12.9086 TIMING: 40926500 CPU: 13.6594, 0.00876394/step Wall: 13.6594, 0.00876394/step, 22.0888 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40926500 1898.6004 10568.3131 6840.3540 86.2083 -67783.7471 -546.8808 0.0000 0.0000 21947.1623 -26989.9897 310.1464 -48937.1520 -26828.3567 311.4096 -68.0186 -68.2473 310795.9788 -9.8370 -10.4116 LDB: ============= START OF LOAD BALANCING ============== 17.6562 LDB: ============== END OF LOAD BALANCING =============== 17.6564 LDB: =============== DONE WITH MIGRATION ================ 17.6574 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.004 LDB: Largest compute 140 load 0.037984 is 12.8% of average load 0.296676 LDB: Average compute 0.010125 is 3.4% of average load 0.296676 LDB: TIME 18.007 LOAD: AVG 0.296676 MAX 0.333732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.09 MB LDB: TIME 18.0084 LOAD: AVG 0.296676 MAX 0.333732 PROXIES: TOTAL 1152 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: TIME 18.0153 LOAD: AVG 0.296676 MAX 0.312896 PROXIES: TOTAL 1148 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: ============== END OF LOAD BALANCING =============== 18.0187 LDB: =============== DONE WITH MIGRATION ================ 18.0229 Info: useSync: 1 useProxySync: 0 PRESSURE: 40927000 -111.581 3.07219 175.155 3.07219 -160.086 -16.5948 175.155 -16.5948 765.852 GPRESSURE: 40927000 23.4986 -88.9556 28.8083 6.89056 -76.4229 -111.377 183.251 81.6582 604.708 PRESSAVG: 40927000 -56.8644 -2.59295 -52.9805 -2.59295 15.8939 60.9904 -52.9805 60.9904 -14.9243 GPRESSAVG: 40927000 -56.8633 -1.0239 -53.5954 -5.79765 17.0984 60.4438 -51.7181 60.9844 -15.5158 TIMING: 40927000 CPU: 18.0749, 0.00883104/step Wall: 18.0749, 0.00883104/step, 22.2567 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40927000 1814.5097 10373.0553 6863.1050 80.2692 -67664.5618 -697.0048 0.0000 0.0000 21845.7406 -27384.8868 308.7132 -49230.6274 -27210.1182 310.1070 164.7282 183.9278 310382.4630 -18.6316 -18.4269 PRESSURE: 40927500 -126.462 283.741 -261.674 283.741 646.249 131.836 -261.674 131.836 797.724 GPRESSURE: 40927500 5.55734 337.432 -158.628 494.127 633.391 157.942 -445.047 240.214 722.71 PRESSAVG: 40927500 -4.32823 3.75254 -20.9704 3.75254 -47.2312 10.0811 -20.9704 10.0811 -1.61889 GPRESSAVG: 40927500 -3.56928 5.5702 -20.182 2.99556 -48.0478 10.915 -20.8092 10.645 -0.123019 TIMING: 40927500 CPU: 22.4167, 0.00868359/step Wall: 22.4167, 0.00868359/step, 21.8839 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40927500 1842.1734 10295.7809 6820.4868 79.5575 -67671.7229 -653.4884 0.0000 0.0000 21896.9057 -27390.3069 309.4362 -49287.2126 -27216.0890 309.2589 439.1702 453.8861 310918.4981 -17.7261 -17.2467 PRESSURE: 40928000 778.764 68.341 43.7713 68.341 75.0205 -160.26 43.7713 -160.26 -182.427 GPRESSURE: 40928000 827.788 58.6354 57.4393 -86.3777 128.301 -119.633 140.233 -0.501941 -233.385 PRESSAVG: 40928000 4.40083 32.7652 23.9733 32.7652 30.3423 5.31574 23.9733 5.31574 35.5462 GPRESSAVG: 40928000 2.7668 31.3792 23.1201 33.4501 30.7831 5.65454 24.0349 6.12614 34.5595 TIMING: 40928000 CPU: 26.7314, 0.00862953/step Wall: 26.7314, 0.00862953/step, 21.7464 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40928000 1820.3006 10370.7551 6866.7888 85.9430 -67984.0203 -525.4644 0.0000 0.0000 21752.7209 -27612.9762 307.3987 -49365.6970 -27449.9073 308.1963 223.7858 240.9015 310898.1652 23.4298 22.7031 LDB: ============= START OF LOAD BALANCING ============== 31.5617 LDB: ============== END OF LOAD BALANCING =============== 31.5626 LDB: =============== DONE WITH MIGRATION ================ 31.5636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.9058 LDB: Largest compute 140 load 0.037905 is 12.8% of average load 0.297215 LDB: Average compute 0.010128 is 3.4% of average load 0.297215 LDB: TIME 31.9082 LOAD: AVG 0.297215 MAX 0.334327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.09 MB LDB: TIME 31.9109 LOAD: AVG 0.297215 MAX 0.334327 PROXIES: TOTAL 1148 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: TIME 31.9178 LOAD: AVG 0.297215 MAX 0.313442 PROXIES: TOTAL 1144 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: ============== END OF LOAD BALANCING =============== 31.9201 LDB: =============== DONE WITH MIGRATION ================ 31.9228 Info: useSync: 1 useProxySync: 0 PRESSURE: 40928500 32.2678 -180.06 -146.142 -180.06 -125.832 464.923 -146.142 464.923 36.4277 GPRESSURE: 40928500 -110.992 -222.306 -131.183 -163.916 5.24027 333.274 -84.9117 295.693 94.6377 PRESSAVG: 40928500 39.3447 -49.0782 0.568921 -49.0782 -7.47174 33.3811 0.568921 33.3811 -28.5801 GPRESSAVG: 40928500 38.3338 -49.6866 1.69623 -48.9752 -7.35771 31.6494 -0.0152147 32.9771 -26.535 TIMING: 40928500 CPU: 31.0824, 0.00870197/step Wall: 31.0824, 0.00870197/step, 21.9278 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40928500 1814.2838 10419.3220 6828.6267 85.3648 -67575.0823 -688.2448 0.0000 0.0000 21802.9754 -27312.7544 308.1089 -49115.7298 -27147.9549 308.6599 -19.0455 -3.7046 311154.6536 1.0976 1.4804 PRESSURE: 40929000 -858.518 -267.456 -146.284 -267.456 -1069.1 -578.793 -146.284 -578.793 82.7965 GPRESSURE: 40929000 -664.933 -432.124 -136.869 -100.462 -1038.83 -527.691 -134.328 -595.633 -76.1529 PRESSAVG: 40929000 38.7579 -60.9952 13.5879 -60.9952 -7.04417 -8.36576 13.5879 -8.36576 -7.8635 GPRESSAVG: 40929000 38.3141 -61.2764 13.0948 -63.1707 -7.95808 -7.56064 13.2794 -6.79588 -8.5975 TIMING: 40929000 CPU: 35.4291, 0.00869345/step Wall: 35.4291, 0.00869345/step, 21.9051 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40929000 1893.2633 10353.1322 6862.6834 81.9895 -67701.1472 -744.2617 0.0000 0.0000 22001.3294 -27253.0111 310.9119 -49254.3405 -27084.8832 310.3975 -614.9415 -593.3067 311511.4832 7.9501 7.2528 PRESSURE: 40929500 372.262 455.994 559.747 455.994 -472.129 -173.787 559.747 -173.787 -62.1279 GPRESSURE: 40929500 401.391 328.928 405.291 464.031 -365.453 -84.0839 382.298 -308.682 -114.593 PRESSAVG: 40929500 12.2416 -21.3538 32.867 -21.3538 -17.5589 -24.9976 32.867 -24.9976 -0.198571 GPRESSAVG: 40929500 12.1383 -19.9123 33.8637 -20.8233 -16.2322 -24.8121 34.9648 -26.7792 0.230375 TIMING: 40929500 CPU: 39.7588, 0.00865928/step Wall: 39.7588, 0.00865928/step, 21.8178 hours remaining, 3351.089844 MB of memory in use. ENERGY: 40929500 1790.4285 10330.8455 6885.4619 75.5102 -67782.5389 -589.8038 0.0000 0.0000 21837.2961 -27452.8004 308.5939 -49290.0965 -27284.0696 309.3490 -53.9981 -26.2179 312292.6148 -1.8386 -1.2879 LDB: ============= START OF LOAD BALANCING ============== 45.4576 LDB: ============== END OF LOAD BALANCING =============== 45.4577 LDB: =============== DONE WITH MIGRATION ================ 45.4599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.7992 LDB: Largest compute 140 load 0.037063 is 12.6% of average load 0.294899 LDB: Average compute 0.010102 is 3.4% of average load 0.294899 LDB: TIME 45.8015 LOAD: AVG 0.294899 MAX 0.328757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.09 MB LDB: TIME 45.8039 LOAD: AVG 0.294899 MAX 0.328757 PROXIES: TOTAL 1144 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: TIME 45.8106 LOAD: AVG 0.294899 MAX 0.311059 PROXIES: TOTAL 1137 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3351.09 MB LDB: ============== END OF LOAD BALANCING =============== 45.8126 LDB: =============== DONE WITH MIGRATION ================ 45.8151 Info: useSync: 1 useProxySync: 0 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 40930000 WRITING COORDINATES TO RESTART FILE AT STEP 40930000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40930000) takes 0.017 seconds, 3519.809 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40930000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=40930000) takes 0.002 seconds, 3519.809 MB of memory in use PRESSURE: 40930000 547.799 -493.693 -24.0904 -493.693 740.266 221.719 -24.0904 221.719 336.037 GPRESSURE: 40930000 475.739 -503.154 -66.829 -415.044 890.217 189.253 -13.165 200.487 287.468 PRESSAVG: 40930000 15.6063 -27.4307 -19.1939 -27.4307 -19.1445 -33.2056 -19.1939 -33.2056 6.93228 GPRESSAVG: 40930000 15.6435 -27.0972 -20.4508 -26.8205 -17.742 -34.5874 -17.5965 -32.0945 6.39786 TIMING: 40930000 CPU: 44.1103, 0.008703/step Wall: 44.1103, 0.00870301/step, 21.9267 hours remaining, 3519.808594 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: 40930000 1878.6704 10340.8206 6819.3035 78.9358 -68119.2960 -247.8503 0.0000 0.0000 21869.6012 -27379.8149 309.0504 -49249.4161 -27201.4087 309.4115 541.3671 551.1415 311432.0073 1.1313 1.4331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40930000 PRESSURE: 40930500 74.518 -45.6551 123.444 -45.6551 39.1067 502.603 123.444 502.603 175.843 GPRESSURE: 40930500 209.59 -216.559 -36.5199 -181.949 49.9065 526.993 224.283 259.036 75.0362 PRESSAVG: 40930500 -65.6494 11.6017 -25.2164 11.6017 74.5734 -11.9192 -25.2164 -11.9192 -11.4138 GPRESSAVG: 40930500 -65.3992 11.041 -25.0306 12.6571 73.533 -11.5718 -24.0743 -13.1064 -9.81184 TIMING: 40930500 CPU: 48.3858, 0.00855096/step Wall: 48.3858, 0.00855095/step, 21.5425 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40930500 1857.2999 10341.7093 6915.2288 85.7497 -67777.3173 -698.8977 0.0000 0.0000 22138.3138 -27137.9136 312.8477 -49276.2273 -26971.6080 309.9093 96.4891 111.5110 309501.6957 -0.8299 -0.5594 PRESSURE: 40931000 36.255 43.9778 -100.5 43.9778 -473.921 95.3487 -100.5 95.3487 -36.8267 GPRESSURE: 40931000 112.161 9.60291 -86.1457 80.9121 -341.188 126.467 76.1011 52.9324 -198.827 PRESSAVG: 40931000 -38.4581 -11.7711 -1.86787 -11.7711 71.1419 6.7801 -1.86787 6.7801 -28.4493 GPRESSAVG: 40931000 -37.2119 -11.775 -1.60883 -10.9699 69.4885 6.27179 -2.31416 7.81097 -29.2262 TIMING: 40931000 CPU: 52.6567, 0.00854193/step Wall: 52.6567, 0.00854193/step, 21.5186 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40931000 1890.1944 10413.6494 6842.8255 89.9816 -67919.4785 -607.1381 0.0000 0.0000 22062.9982 -27226.9675 311.7834 -49289.9658 -27056.1872 311.6278 -158.1641 -142.6181 310291.2130 1.4115 1.0168 PRESSURE: 40931500 -660.544 -552.36 162.681 -552.36 -320.317 -142.363 162.681 -142.363 548.638 GPRESSURE: 40931500 -744.639 -412.868 69.8407 -469.606 -177.346 -177.013 308.387 -311.091 505.269 PRESSAVG: 40931500 -51.3726 21.9481 -5.67662 21.9481 3.46521 31.5439 -5.67662 31.5439 52.8298 GPRESSAVG: 40931500 -51.2839 23.1699 -4.46002 22.1484 3.48212 32.0905 -7.58228 32.5406 52.6853 TIMING: 40931500 CPU: 56.9432, 0.00857294/step Wall: 56.9432, 0.00857293/step, 21.5955 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40931500 1857.1003 10418.0877 6916.5750 76.7670 -67796.1700 -579.0261 0.0000 0.0000 21707.7714 -27398.8947 306.7635 -49106.6660 -27226.8249 310.2122 -144.0744 -138.9051 310948.1589 1.6408 1.6278 LDB: ============= START OF LOAD BALANCING ============== 59.1789 LDB: ============== END OF LOAD BALANCING =============== 59.1791 LDB: =============== DONE WITH MIGRATION ================ 59.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.5286 LDB: Largest compute 3058 load 0.038029 is 12.6% of average load 0.301723 LDB: Average compute 0.010173 is 3.4% of average load 0.301723 LDB: TIME 59.5317 LOAD: AVG 0.301723 MAX 0.336145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3519.81 MB LDB: TIME 59.5333 LOAD: AVG 0.301723 MAX 0.336145 PROXIES: TOTAL 1137 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3519.81 MB LDB: TIME 59.5385 LOAD: AVG 0.301723 MAX 0.31799 PROXIES: TOTAL 1138 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3519.81 MB LDB: ============== END OF LOAD BALANCING =============== 59.5426 LDB: =============== DONE WITH MIGRATION ================ 59.5469 Info: useSync: 1 useProxySync: 0 PRESSURE: 40932000 -260.399 -307.287 -41.3374 -307.287 -742.889 -294.186 -41.3374 -294.186 -172.604 GPRESSURE: 40932000 -271.552 -217.721 35.5328 -222.972 -749.426 -251.122 -22.6509 -141.275 -99.746 PRESSAVG: 40932000 42.8578 -34.7729 -34.6019 -34.7729 -19.4237 24.6811 -34.6019 24.6811 -17.0622 GPRESSAVG: 40932000 43.3793 -32.0505 -33.4289 -34.8875 -19.254 24.3816 -35.1291 28.2208 -16.6404 TIMING: 40932000 CPU: 61.2847, 0.00868301/step Wall: 61.2847, 0.00868301/step, 21.8715 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40932000 1896.5831 10397.8811 6919.6242 91.8437 -67977.6217 -818.2695 0.0000 0.0000 21965.5479 -27524.4111 310.4062 -49489.9590 -27357.1158 308.7355 -391.9638 -373.5747 310050.2732 2.1240 2.4949 PRESSURE: 40932500 -25.6226 -90.0927 -195.857 -90.0927 -434.601 -35.1379 -195.857 -35.1379 -457.975 GPRESSURE: 40932500 -23.7004 94.5122 -118.139 -163.478 -299.734 -263.205 22.5767 -22.1596 -534.069 PRESSAVG: 40932500 19.3984 59.4836 -12.6988 59.4836 -52.5147 85.4337 -12.6988 85.4337 -0.850384 GPRESSAVG: 40932500 17.361 58.2789 -11.2878 58.9593 -50.98 85.4482 -13.0452 83.3709 -0.726518 TIMING: 40932500 CPU: 65.6244, 0.00867946/step Wall: 65.6244, 0.00867946/step, 21.8614 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40932500 1896.4268 10220.1791 6880.6866 77.4470 -67866.8806 -589.9192 0.0000 0.0000 21876.3616 -27505.6987 309.1459 -49382.0603 -27328.6395 309.2981 -306.0662 -285.8342 309663.7120 -11.3222 -11.4485 PRESSURE: 40933000 -472.232 -221.626 56.5791 -221.626 -101.039 331.547 56.5791 331.547 -128.701 GPRESSURE: 40933000 -448.397 -139.036 -39.1952 -196.884 -182.561 196.014 -47.8115 287.238 -75.6578 PRESSAVG: 40933000 -32.9172 3.24692 -107 3.24692 -23.492 32.3658 -107 32.3658 18.9931 GPRESSAVG: 40933000 -33.2512 1.52312 -106.092 3.1786 -23.5126 31.8965 -110.87 34.633 18.8829 TIMING: 40933000 CPU: 69.9741, 0.0086994/step Wall: 69.9741, 0.00869941/step, 21.9104 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40933000 1836.5043 10462.7070 6863.3821 79.7774 -68056.5531 -576.2598 0.0000 0.0000 21974.9013 -27415.5408 310.5384 -49390.4421 -27239.7496 310.5711 -233.9903 -235.5388 311080.3265 -12.4720 -12.6270 LDB: ============= START OF LOAD BALANCING ============== 73.0812 LDB: ============== END OF LOAD BALANCING =============== 73.0826 LDB: =============== DONE WITH MIGRATION ================ 73.0836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73.4433 LDB: Largest compute 952 load 0.038468 is 12.6% of average load 0.305522 LDB: Average compute 0.010167 is 3.3% of average load 0.305522 LDB: TIME 73.4457 LOAD: AVG 0.305522 MAX 0.344597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3519.81 MB LDB: TIME 73.4484 LOAD: AVG 0.305522 MAX 0.344597 PROXIES: TOTAL 1138 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3519.81 MB LDB: TIME 73.4553 LOAD: AVG 0.305522 MAX 0.322222 PROXIES: TOTAL 1136 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3519.81 MB LDB: ============== END OF LOAD BALANCING =============== 73.4576 LDB: =============== DONE WITH MIGRATION ================ 73.4601 Info: useSync: 1 useProxySync: 0 PRESSURE: 40933500 -33.7799 -87.5046 -102.904 -87.5046 -9.04595 148.28 -102.904 148.28 90.2181 GPRESSURE: 40933500 -11.9933 -32.5217 37.2689 -45.1688 127.288 173.207 -111.404 296.348 -10.163 PRESSAVG: 40933500 -99.0818 -13.4088 -7.50727 -13.4088 71.5264 12.7301 -7.50727 12.7301 24.8692 GPRESSAVG: 40933500 -100.618 -15.1672 -9.82655 -14.2547 69.5889 13.5064 -8.31783 12.8109 23.7921 TIMING: 40933500 CPU: 74.3483, 0.00874828/step Wall: 74.3483, 0.00874828/step, 22.0323 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40933500 1903.9181 10309.6450 6869.0683 85.3972 -67762.7295 -714.5534 0.0000 0.0000 22038.8562 -27270.3981 311.4422 -49309.2543 -27087.2681 310.6471 15.7974 35.0440 311170.1379 -0.8954 -2.4122 PRESSURE: 40934000 -379.838 214.818 40.3678 214.818 -173.154 138.06 40.3678 138.06 123.871 GPRESSURE: 40934000 -231.136 236.878 -18.6912 165.805 -110.252 43.3384 57.3291 292.911 13.1201 PRESSAVG: 40934000 -12.3117 17.6963 38.7856 17.6963 -18.0944 -33.7431 38.7856 -33.7431 26.2791 GPRESSAVG: 40934000 -10.1037 20.833 40.0884 17.535 -18.9121 -32.3866 38.9156 -31.6747 23.9543 TIMING: 40934000 CPU: 78.6352, 0.00857392/step Wall: 78.6352, 0.00857392/step, 21.592 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40934000 1805.0782 10376.5283 6852.1445 86.1866 -67740.1331 -564.6906 0.0000 0.0000 21833.0387 -27351.8473 308.5337 -49184.8861 -27173.3552 310.2718 -143.0401 -109.4226 311285.3754 -1.3756 -1.6872 PRESSURE: 40934500 -293.168 -202.578 -234.121 -202.578 -312.361 226.78 -234.121 226.78 471.575 GPRESSURE: 40934500 -302.968 -211.97 12.5889 -215.712 -81.8178 306.646 -217.814 104.97 306.192 PRESSAVG: 40934500 -14.6989 21.1549 -74.6974 21.1549 0.66821 -17.1203 -74.6974 -17.1203 12.706 GPRESSAVG: 40934500 -13.3881 21.4601 -75.3981 19.9454 -0.114619 -16.2673 -72.9013 -18.761 13.0388 TIMING: 40934500 CPU: 82.999, 0.00872763/step Wall: 82.999, 0.00872763/step, 21.9779 hours remaining, 3519.808594 MB of memory in use. ENERGY: 40934500 1904.2492 10323.8740 6880.7323 71.0267 -67920.3933 -503.7664 0.0000 0.0000 21783.0806 -27461.1969 307.8277 -49244.2775 -27293.4562 309.4937 -44.6514 -26.1981 310251.0521 -0.4416 -0.1546 LDB: ============= START OF LOAD BALANCING ============== 86.9589 LDB: ============== END OF LOAD BALANCING =============== 86.959 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86.961 LDB: ============= START OF LOAD BALANCING ============== 87.3229 LDB: Largest compute 2942 load 0.037342 is 12.2% of average load 0.305286 LDB: Average compute 0.010230 is 3.4% of average load 0.305286 LDB: TIME 87.3254 LOAD: AVG 0.305286 MAX 0.33759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3519.81 MB LDB: TIME 87.3279 LOAD: AVG 0.305286 MAX 0.33759 PROXIES: TOTAL 1136 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3519.81 MB LDB: TIME 87.3325 LOAD: AVG 0.305286 MAX 0.321853 PROXIES: TOTAL 1138 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3519.81 MB LDB: ============== END OF LOAD BALANCING =============== 87.3348 LDB: =============== DONE WITH MIGRATION ================ 87.3373 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40935000 WRITING COORDINATES TO RESTART FILE AT STEP 40935000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40935000) takes 0.004 seconds, 3568.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40935000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=40935000) takes 0.002 seconds, 3568.215 MB of memory in use PRESSURE: 40935000 326.575 -140.939 211.625 -140.939 119.857 34.3066 211.625 34.3066 520.234 GPRESSURE: 40935000 390.524 -36.016 163.932 -98.1226 146.741 -13.3614 238.4 -134.103 426.85 PRESSAVG: 40935000 32.0711 16.1671 -60.745 16.1671 -11.1527 -19.7787 -60.745 -19.7787 29.3257 GPRESSAVG: 40935000 32.0697 16.6042 -61.3063 20.065 -9.6919 -18.2332 -61.5965 -19.9711 28.33 TIMING: 40935000 CPU: 87.3732, 0.00874823/step Wall: 87.3732, 0.00874823/step, 22.0285 hours remaining, 3568.214844 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: 40935000 1903.7459 10385.6967 6846.0217 95.3820 -68096.0212 -406.8651 0.0000 0.0000 21872.7067 -27399.3332 309.0943 -49272.0399 -27225.4961 309.7353 322.2221 321.3715 310096.5625 16.7480 16.9026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40935000 PRESSURE: 40935500 272.441 108.086 143.297 108.086 522.268 302.142 143.297 302.142 279.036 GPRESSURE: 40935500 333.882 -115.535 247.968 120.726 555.191 306.352 -124.085 243.882 312.617 PRESSAVG: 40935500 21.2592 -53.7099 -31.1374 -53.7099 1.19451 20.712 -31.1374 20.712 1.01184 GPRESSAVG: 40935500 22.2224 -54.6506 -28.3764 -57.3226 -0.634835 18.0388 -30.934 19.8155 2.21806 TIMING: 40935500 CPU: 91.7176, 0.00868894/step Wall: 91.7176, 0.00868894/step, 21.878 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40935500 1867.9867 10332.9156 6864.1338 82.6657 -67964.8662 -441.1422 0.0000 0.0000 22112.2528 -27146.0539 312.4794 -49258.3067 -26972.6130 310.7017 357.9151 400.5630 310928.1055 7.8218 7.9352 PRESSURE: 40936000 387.282 19.1553 -222.492 19.1553 85.9733 -36.8996 -222.492 -36.8996 -155.237 GPRESSURE: 40936000 258.975 201.551 -111.211 82.9945 82.8307 -33.5399 -374.444 -284.426 25.3001 PRESSAVG: 40936000 43.306 -14.118 -21.4661 -14.118 -55.9663 24.0754 -21.4661 24.0754 -16.6579 GPRESSAVG: 40936000 42.9918 -10.7931 -21.0193 -13.8304 -55.105 26.0192 -21.5407 23.8247 -16.6729 TIMING: 40936000 CPU: 96.0132, 0.0085912/step Wall: 96.0132, 0.0085912/step, 21.6307 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40936000 1868.3052 10393.4914 6851.8792 84.9395 -68011.5983 -374.4878 0.0000 0.0000 22060.3187 -27127.1521 311.7455 -49187.4708 -26947.3900 310.3368 106.0063 122.3685 310513.0650 -9.7727 -9.5954 LDB: ============= START OF LOAD BALANCING ============== 100.849 LDB: ============== END OF LOAD BALANCING =============== 100.849 LDB: =============== DONE WITH MIGRATION ================ 100.851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101.189 LDB: Largest compute 454 load 0.037122 is 12.5% of average load 0.296134 LDB: Average compute 0.010117 is 3.4% of average load 0.296134 LDB: TIME 101.192 LOAD: AVG 0.296134 MAX 0.331909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3568.21 MB LDB: TIME 101.195 LOAD: AVG 0.296134 MAX 0.331909 PROXIES: TOTAL 1138 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3568.21 MB LDB: TIME 101.199 LOAD: AVG 0.296134 MAX 0.312361 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3568.21 MB LDB: ============== END OF LOAD BALANCING =============== 101.201 LDB: =============== DONE WITH MIGRATION ================ 101.204 Info: useSync: 1 useProxySync: 0 PRESSURE: 40936500 -358.36 -160.857 97.281 -160.857 -569.305 134.018 97.281 134.018 -443.632 GPRESSURE: 40936500 -272.755 -129.565 110.114 -6.10346 -566.95 335.534 83.0903 -67.642 -415.973 PRESSAVG: 40936500 -98.9844 -29.2334 -48.1197 -29.2334 17.8187 21.9067 -48.1197 21.9067 -25.6674 GPRESSAVG: 40936500 -98.0128 -30.4623 -49.2681 -32.3129 18.6671 22.1187 -46.6144 22.2579 -26.076 TIMING: 40936500 CPU: 100.331, 0.00863648/step Wall: 100.331, 0.00863648/step, 21.7435 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40936500 1931.3267 10333.7817 6864.2230 86.9209 -67854.3112 -604.4952 0.0000 0.0000 22074.9314 -27167.6227 311.9520 -49242.5541 -26980.9387 310.6219 -457.0988 -418.5593 311449.7392 -35.6110 -35.1406 PRESSURE: 40937000 -504.871 -105.68 -30.7603 -105.68 -371.625 256.944 -30.7603 256.944 -550.174 GPRESSURE: 40937000 -395.622 -249.22 -122.922 -144.945 -469.771 -44.7335 -21.0408 263.51 -521.856 PRESSAVG: 40937000 -25.342 -5.6201 -28.1089 -5.6201 30.4823 52.4073 -28.1089 52.4073 17.5385 GPRESSAVG: 40937000 -23.3927 -5.49954 -28.2418 -5.11519 31.3269 51.5056 -28.1948 52.5476 17.9026 TIMING: 40937000 CPU: 104.628, 0.00859353/step Wall: 104.628, 0.00859353/step, 21.6342 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40937000 1886.9374 10353.8643 6829.2462 84.7047 -67801.8053 -648.6214 0.0000 0.0000 21835.0480 -27460.6262 308.5621 -49295.6742 -27290.3132 310.0220 -475.5564 -462.4162 311284.6726 7.5596 8.6123 PRESSURE: 40937500 -616.4 -233.351 -364.497 -233.351 112.384 -238.864 -364.497 -238.864 322.767 GPRESSURE: 40937500 -444.572 -315.72 -260.306 -375.106 91.8842 -89.5993 -392.917 16.3587 293.129 PRESSAVG: 40937500 -64.4869 31.093 -19.6449 31.093 53.8119 56.5896 -19.6449 56.5896 8.5964 GPRESSAVG: 40937500 -65.1604 31.9686 -20.2946 28.4755 54.3998 55.7826 -20.1665 57.5665 8.95275 TIMING: 40937500 CPU: 108.932, 0.00860683/step Wall: 108.932, 0.00860683/step, 21.6665 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40937500 1920.6605 10337.4811 6877.9318 89.6920 -67842.0949 -702.0448 0.0000 0.0000 22049.1662 -27269.2082 311.5879 -49318.3744 -27108.4338 309.8609 -60.4166 -19.8531 310754.2081 -0.6929 -0.6026 LDB: ============= START OF LOAD BALANCING ============== 114.62 LDB: ============== END OF LOAD BALANCING =============== 114.62 LDB: =============== DONE WITH MIGRATION ================ 114.621 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.966 LDB: Largest compute 2942 load 0.039254 is 13.2% of average load 0.297007 LDB: Average compute 0.010151 is 3.4% of average load 0.297007 LDB: TIME 114.968 LOAD: AVG 0.297007 MAX 0.328988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3568.21 MB LDB: TIME 114.971 LOAD: AVG 0.297007 MAX 0.328988 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3568.21 MB LDB: TIME 114.978 LOAD: AVG 0.297007 MAX 0.313259 PROXIES: TOTAL 1131 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3568.21 MB LDB: ============== END OF LOAD BALANCING =============== 114.98 LDB: =============== DONE WITH MIGRATION ================ 114.983 Info: useSync: 1 useProxySync: 0 PRESSURE: 40938000 -308.327 39.8566 -18.8972 39.8566 156.636 201.705 -18.8972 201.705 -327.577 GPRESSURE: 40938000 -258.87 -181.15 -286.482 -17.8436 85.2361 286.373 -20.1013 275.998 -273.016 PRESSAVG: 40938000 -1.77501 13.2326 -13.5403 13.2326 30.3607 9.28546 -13.5403 9.28546 20.4628 GPRESSAVG: 40938000 -1.97352 15.8348 -15.0712 12.0148 30.1728 9.35522 -11.6647 11.0264 22.3225 TIMING: 40938000 CPU: 113.26, 0.00865634/step Wall: 113.26, 0.00865634/step, 21.7899 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40938000 1900.5364 10341.3481 6884.7126 80.4509 -67852.3358 -541.3542 0.0000 0.0000 21961.8140 -27224.8280 310.3535 -49186.6421 -27055.0200 310.6739 -159.7560 -148.8834 310411.0624 16.3495 16.8406 PRESSURE: 40938500 302.633 34.8376 -64.7121 34.8376 -503.351 -113.427 -64.7121 -113.427 267.979 GPRESSURE: 40938500 298.882 -80.1729 -14.9726 170.592 -471.899 51.9034 -34.7716 -148.079 281.067 PRESSAVG: 40938500 17.3972 41.327 -55.9998 41.327 56.523 100.075 -55.9998 100.075 -6.53 GPRESSAVG: 40938500 18.9122 41.088 -56.9083 42.9532 55.4098 102.741 -55.8939 98.4892 -6.05712 TIMING: 40938500 CPU: 117.567, 0.00861364/step Wall: 117.567, 0.00861364/step, 21.6812 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40938500 1879.5359 10236.7919 6897.5380 99.1531 -67965.7308 -535.7356 0.0000 0.0000 22171.4661 -27216.9814 313.3162 -49388.4475 -27040.3167 310.1736 22.4202 36.0166 311237.1879 22.4634 22.7550 PRESSURE: 40939000 125.032 -174.689 -2.58701 -174.689 -397.933 200.316 -2.58701 200.316 -118.068 GPRESSURE: 40939000 153.546 -61.0088 -52.871 -93.1826 -296.515 195.717 -69.3942 152.348 -151.518 PRESSAVG: 40939000 8.75756 -30.2485 -95.3752 -30.2485 7.42367 28.4337 -95.3752 28.4337 2.73254 GPRESSAVG: 40939000 7.56876 -26.9966 -95.4475 -29.4246 8.53461 29.587 -96.6187 26.1335 3.36093 TIMING: 40939000 CPU: 121.897, 0.00866016/step Wall: 121.897, 0.00866016/step, 21.7971 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40939000 1853.3844 10356.6595 6909.8794 88.1049 -67778.7216 -487.4230 0.0000 0.0000 21980.4860 -27077.6304 310.6173 -49058.1164 -26913.4664 310.2098 -130.3228 -98.1624 311578.6153 6.3046 6.4881 PRESSURE: 40939500 -161.141 -204.938 -297.2 -204.938 672.401 183.109 -297.2 183.109 -176.933 GPRESSURE: 40939500 -36.441 -216.157 -363.777 -189.049 496.687 138.319 -355.442 561.649 -85.0666 PRESSAVG: 40939500 -84.1391 -49.2644 -69.196 -49.2644 14.7701 53.5757 -69.196 53.5757 -2.86426 GPRESSAVG: 40939500 -84.3614 -50.8942 -68.0971 -48.9934 15.2404 49.187 -71.4355 57.167 -2.12761 TIMING: 40939500 CPU: 126.26, 0.00872702/step Wall: 126.26, 0.00872702/step, 21.9642 hours remaining, 3568.214844 MB of memory in use. ENERGY: 40939500 1832.4614 10294.3155 6882.3493 86.5891 -67669.5400 -610.0045 0.0000 0.0000 21925.1416 -27258.6877 309.8352 -49183.8292 -27093.2489 310.6031 111.4421 125.0597 310798.2623 -24.0778 -23.7495 LDB: ============= START OF LOAD BALANCING ============== 128.496 LDB: ============== END OF LOAD BALANCING =============== 128.496 LDB: =============== DONE WITH MIGRATION ================ 128.497 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 128.835 LDB: Largest compute 754 load 0.038675 is 13.0% of average load 0.297139 LDB: Average compute 0.010159 is 3.4% of average load 0.297139 LDB: TIME 128.837 LOAD: AVG 0.297139 MAX 0.324458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3568.21 MB LDB: TIME 128.84 LOAD: AVG 0.297139 MAX 0.324458 PROXIES: TOTAL 1131 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3568.21 MB LDB: TIME 128.843 LOAD: AVG 0.297139 MAX 0.313421 PROXIES: TOTAL 1131 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3568.21 MB LDB: ============== END OF LOAD BALANCING =============== 128.845 LDB: =============== DONE WITH MIGRATION ================ 128.847 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40940000 WRITING COORDINATES TO RESTART FILE AT STEP 40940000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40940000) takes 0.155 seconds, 3604.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40940000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=40940000) takes 0.003 seconds, 3604.215 MB of memory in use PRESSURE: 40940000 117.179 62.909 41.9655 62.909 320.438 64.8428 41.9655 64.8428 57.5706 GPRESSURE: 40940000 119.416 48.5882 -15.813 -190.125 337.687 50.1769 -94.8888 6.34848 55.8981 PRESSAVG: 40940000 7.68316 -6.35862 -31.5807 -6.35862 18.858 12.9426 -31.5807 12.9426 26.9095 GPRESSAVG: 40940000 6.35815 -5.10423 -31.0714 -7.22528 19.5078 14.5435 -32.8536 8.46686 26.3404 TIMING: 40940000 CPU: 130.704, 0.00888813/step Wall: 130.704, 0.00888813/step, 22.3685 hours remaining, 3604.214844 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: 40940000 1853.8605 10366.4871 6861.4903 88.0709 -67907.0904 -528.6919 0.0000 0.0000 21995.5138 -27270.3597 310.8297 -49265.8735 -27095.3988 310.0647 165.0627 171.0002 310409.6518 17.8169 17.4021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40940000 PRESSURE: 40940500 6.19751 121.506 -145.361 121.506 85.6365 173.848 -145.361 173.848 90.6949 GPRESSURE: 40940500 87.8139 -76.981 -17.4095 100.504 184.249 162.711 -410.735 91.3036 -2.40808 PRESSAVG: 40940500 -18.2929 -8.27166 -32.664 -8.27166 9.21411 40.2458 -32.664 40.2458 -5.43505 GPRESSAVG: 40940500 -18.2107 -9.30153 -32.0131 -6.54622 10.7252 39.4872 -34.7122 40.9076 -5.58932 TIMING: 40940500 CPU: 135.035, 0.00866054/step Wall: 135.035, 0.00866054/step, 21.7945 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40940500 1878.8689 10269.7802 6869.7887 96.7962 -67717.2682 -543.5598 0.0000 0.0000 21967.5414 -27178.0526 310.4344 -49145.5940 -27002.6276 309.8678 60.8429 89.8849 311367.2248 -4.8379 -4.3583 PRESSURE: 40941000 -191.851 -31.3486 -227.122 -31.3486 -415.929 247.233 -227.122 247.233 -125.984 GPRESSURE: 40941000 -278.273 -96.909 -403.714 60.4995 -230.906 118.567 -145.482 352.269 -196.07 PRESSAVG: 40941000 -73.8468 23.8832 59.0943 23.8832 37.2136 18.8167 59.0943 18.8167 -26.0132 GPRESSAVG: 40941000 -75.2646 25.1258 58.2962 22.4362 36.4889 19.6448 61.5127 17.5243 -24.5641 TIMING: 40941000 CPU: 139.346, 0.00862326/step Wall: 139.346, 0.00862326/step, 21.6995 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40941000 1884.9064 10401.7631 6826.4234 86.0029 -67779.9886 -557.4977 0.0000 0.0000 21899.9455 -27238.4450 309.4792 -49138.3905 -27062.1065 310.6339 -244.5883 -235.0830 312383.2652 -20.8821 -21.1133 LDB: ============= START OF LOAD BALANCING ============== 142.47 LDB: ============== END OF LOAD BALANCING =============== 142.47 LDB: =============== DONE WITH MIGRATION ================ 142.471 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 142.813 LDB: Largest compute 127 load 0.037614 is 12.7% of average load 0.295661 LDB: Average compute 0.010109 is 3.4% of average load 0.295661 LDB: TIME 142.816 LOAD: AVG 0.295661 MAX 0.324243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3604.21 MB LDB: TIME 142.818 LOAD: AVG 0.295661 MAX 0.324243 PROXIES: TOTAL 1131 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3604.21 MB LDB: TIME 142.822 LOAD: AVG 0.295661 MAX 0.311517 PROXIES: TOTAL 1130 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3604.21 MB LDB: ============== END OF LOAD BALANCING =============== 142.824 LDB: =============== DONE WITH MIGRATION ================ 142.826 Info: useSync: 1 useProxySync: 0 PRESSURE: 40941500 53.746 199.334 -240.685 199.334 -150.87 125.121 -240.685 125.121 4.02125 GPRESSURE: 40941500 -143.988 278.682 -409.395 254.218 79.3834 136.333 -79.7576 115.715 -23.2702 PRESSAVG: 40941500 -75.3824 5.87987 32.2678 5.87987 62.6968 40.7441 32.2678 40.7441 19.0087 GPRESSAVG: 40941500 -76.1708 5.43089 31.4554 4.00186 64.6189 41.3984 33.1205 43.8776 18.4392 TIMING: 40941500 CPU: 143.71, 0.00872695/step Wall: 143.71, 0.00872695/step, 21.9592 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40941500 1822.2811 10263.3899 6856.9170 73.4443 -67515.6919 -646.8184 0.0000 0.0000 21984.6460 -27161.8319 310.6761 -49146.4780 -26992.4902 310.1737 -31.0344 -29.2915 311582.9286 2.1077 2.2957 PRESSURE: 40942000 -95.3621 -530.482 -230.255 -530.482 83.3032 116.389 -230.255 116.389 -248.212 GPRESSURE: 40942000 -77.8878 -401.873 -167.911 -522.683 231.658 47.6441 -473.176 143.999 -305.678 PRESSAVG: 40942000 18.1576 -6.96878 -17.7004 -6.96878 60.9382 66.0982 -17.7004 66.0982 -7.27544 GPRESSAVG: 40942000 19.6565 -7.82486 -15.8013 -4.84969 60.4585 63.5809 -19.2334 63.762 -6.72212 TIMING: 40942000 CPU: 148.036, 0.00865261/step Wall: 148.036, 0.00865261/step, 21.7709 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40942000 1851.3201 10483.3525 6897.3576 89.9094 -67697.3834 -571.5795 0.0000 0.0000 21824.5274 -27122.4959 308.4134 -48947.0233 -26947.3040 311.1322 -86.7570 -50.6360 311835.0125 23.9401 24.4643 PRESSURE: 40942500 -41.1844 -54.0965 26.1027 -54.0965 -2.86841 43.1534 26.1027 43.1534 58.2584 GPRESSURE: 40942500 -15.3625 -19.8006 66.1751 -99.3269 2.49322 10.8004 53.7966 84.7851 84.7271 PRESSAVG: 40942500 -29.2725 -29.6905 -28.9552 -29.6905 -8.40873 14.5825 -28.9552 14.5825 -16.1333 GPRESSAVG: 40942500 -29.3324 -26.1025 -28.4609 -29.6451 -7.86385 14.6332 -30.2699 15.506 -15.4497 TIMING: 40942500 CPU: 152.384, 0.00869599/step Wall: 152.384, 0.00869599/step, 21.8789 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40942500 1870.2133 10153.6200 6885.4729 95.8284 -67601.4281 -507.6368 0.0000 0.0000 21816.4766 -27287.4536 308.2996 -49103.9302 -27104.0369 310.0752 4.7352 23.9526 312148.5146 -17.9382 -17.5487 LDB: ============= START OF LOAD BALANCING ============== 156.345 LDB: ============== END OF LOAD BALANCING =============== 156.345 LDB: =============== DONE WITH MIGRATION ================ 156.347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 156.698 LDB: Largest compute 90 load 0.037383 is 12.6% of average load 0.296804 LDB: Average compute 0.010146 is 3.4% of average load 0.296804 LDB: TIME 156.7 LOAD: AVG 0.296804 MAX 0.332229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3604.21 MB LDB: TIME 156.703 LOAD: AVG 0.296804 MAX 0.332229 PROXIES: TOTAL 1130 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3604.21 MB LDB: TIME 156.71 LOAD: AVG 0.296804 MAX 0.312984 PROXIES: TOTAL 1131 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3604.21 MB LDB: ============== END OF LOAD BALANCING =============== 156.712 LDB: =============== DONE WITH MIGRATION ================ 156.715 Info: useSync: 1 useProxySync: 0 PRESSURE: 40943000 68.2562 -38.4956 66.6738 -38.4956 296.82 451.628 66.6738 451.628 -290.239 GPRESSURE: 40943000 -82.5907 69.665 121.625 -1.59592 352.106 261.448 -19.5815 248.805 -232.108 PRESSAVG: 40943000 7.47527 39.2359 -32.3953 39.2359 -22.5668 13.2843 -32.3953 13.2843 29.3267 GPRESSAVG: 40943000 4.64583 37.9305 -31.5712 39.3508 -22.0777 14.4911 -33.3239 11.7792 30.1345 TIMING: 40943000 CPU: 156.701, 0.00863415/step Wall: 156.701, 0.00863415/step, 21.7221 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40943000 1888.0886 10487.0442 6812.4584 91.5388 -67906.5289 -451.3365 0.0000 0.0000 21936.9350 -27141.8004 310.0019 -49078.7354 -26972.2276 310.3665 24.9456 12.4691 312320.7712 4.7450 4.2342 PRESSURE: 40943500 -27.8271 -314.341 -75.4051 -314.341 149.243 305.672 -75.4051 305.672 -132.3 GPRESSURE: 40943500 81.9043 -203.493 -176.817 -99.5398 201.507 169.41 -20.7934 157.589 -254.902 PRESSAVG: 40943500 8.21067 -0.264866 -8.67767 -0.264866 -17.9488 21.7788 -8.67767 21.7788 12.384 GPRESSAVG: 40943500 8.89872 -1.40252 -10.7458 0.270428 -17.8093 22.3901 -6.68067 22.3686 13.7109 TIMING: 40943500 CPU: 160.975, 0.0085489/step Wall: 160.975, 0.0085489/step, 21.5064 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40943500 1856.3107 10354.1823 6825.2495 86.2519 -67776.1183 -465.3012 0.0000 0.0000 22031.8101 -27087.6150 311.3426 -49119.4251 -26915.7430 310.8270 -3.6280 9.5034 311394.8964 0.8819 1.6001 PRESSURE: 40944000 167.086 3.12166 -253.836 3.12166 413.706 -71.6696 -253.836 -71.6696 45.3903 GPRESSURE: 40944000 158.334 98.4658 -156.491 102.761 504.505 -15.4281 -326.646 83.0337 105.259 PRESSAVG: 40944000 -3.74111 21.8716 -53.0268 21.8716 28.6153 11.2529 -53.0268 11.2529 -6.029 GPRESSAVG: 40944000 -2.67082 22.7993 -52.003 19.7622 27.7755 12.8879 -52.4876 11.81 -7.10486 TIMING: 40944000 CPU: 165.283, 0.00861434/step Wall: 165.283, 0.00861434/step, 21.6698 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40944000 1879.5221 10298.3614 6865.3633 93.6402 -67634.8641 -532.1534 0.0000 0.0000 22146.2302 -26883.9004 312.9596 -49030.1306 -26706.5412 311.1594 208.7276 256.0327 311733.9664 6.2817 5.9999 LDB: ============= START OF LOAD BALANCING ============== 170.1 LDB: ============== END OF LOAD BALANCING =============== 170.1 LDB: =============== DONE WITH MIGRATION ================ 170.101 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 170.445 LDB: Largest compute 952 load 0.038353 is 12.9% of average load 0.297108 LDB: Average compute 0.010129 is 3.4% of average load 0.297108 LDB: TIME 170.449 LOAD: AVG 0.297108 MAX 0.329226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3604.21 MB LDB: TIME 170.451 LOAD: AVG 0.297108 MAX 0.329226 PROXIES: TOTAL 1131 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3604.21 MB LDB: TIME 170.455 LOAD: AVG 0.297108 MAX 0.313382 PROXIES: TOTAL 1130 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3604.21 MB LDB: ============== END OF LOAD BALANCING =============== 170.457 LDB: =============== DONE WITH MIGRATION ================ 170.459 Info: useSync: 1 useProxySync: 0 PRESSURE: 40944500 276.97 -39.1749 70.5097 -39.1749 -322.981 168.952 70.5097 168.952 210.309 GPRESSURE: 40944500 281.341 83.5113 122.4 -24.6306 -365.097 -34.9762 -99.3086 172.735 332.02 PRESSAVG: 40944500 -34.9924 -18.2699 59.4613 -18.2699 38.717 13.5097 59.4613 13.5097 4.73378 GPRESSAVG: 40944500 -35.2041 -18.9794 60.2668 -17.6851 39.0454 12.052 60.3762 14.1467 6.98881 TIMING: 40944500 CPU: 169.606, 0.0086471/step Wall: 169.606, 0.0086471/step, 21.7511 hours remaining, 3604.214844 MB of memory in use. ENERGY: 40944500 1874.7940 10325.1507 6839.4865 102.7705 -67652.8030 -401.9396 0.0000 0.0000 21917.3365 -26995.2043 309.7249 -48912.5408 -26820.2971 311.1652 54.7661 82.7546 312174.4774 2.8194 3.6100 PRESSURE: 40945000 -211.129 -24.8675 -14.2452 -24.8675 -321.278 157.754 -14.2452 157.754 -241.268 GPRESSURE: 40945000 -268.482 38.983 -145.503 53.6934 -234.916 144.254 142.512 284.803 -246.137 PRESSAVG: 40945000 -9.6279 13.915 26.2267 13.915 62.7738 24.7702 26.2267 24.7702 27.0426 GPRESSAVG: 40945000 -8.99736 14.4713 27.0574 13.2777 61.8497 26.6022 24.965 23.2849 26.6613 TIMING: 40945000 CPU: 173.904, 0.00859535/step Wall: 173.904, 0.00859535/step, 21.6197 hours remaining, 3610.214844 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: 40945000 1903.9380 10326.6869 6898.6455 79.5499 -67739.6687 -720.2951 0.0000 0.0000 21925.4021 -27325.7413 309.8389 -49251.1434 -27146.9614 310.7557 -257.8916 -249.8450 311714.4765 26.7295 26.5046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40945000 WRITING COORDINATES TO DCD FILE AT STEP 40945000 WRITING COORDINATES TO RESTART FILE AT STEP 40945000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40945000) takes 0.004 seconds, 3610.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40945000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=40945000) takes 0.003 seconds, 3610.215 MB of memory in use PRESSURE: 40945500 -83.6918 -81.8887 -340.643 -81.8887 454.878 -175.217 -340.643 -175.217 330.243 GPRESSURE: 40945500 22.5817 -25.3565 -268.888 68.6638 454.739 -24.0552 -243.709 20.736 269.309 PRESSAVG: 40945500 -70.052 -23.1925 -39.85 -23.1925 69.9816 66.0386 -39.85 66.0386 -12.3818 GPRESSAVG: 40945500 -72.6594 -23.6843 -40.0326 -24.0307 70.08 63.383 -38.2426 65.9768 -11.0025 TIMING: 40945500 CPU: 178.244, 0.00868082/step Wall: 178.244, 0.00868082/step, 21.8335 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40945500 1770.8452 10302.9716 6908.9168 92.4242 -67681.5088 -639.2512 0.0000 0.0000 21900.1234 -27345.4788 309.4817 -49245.6022 -27173.9235 309.9236 233.8096 248.8768 309807.8917 -4.1507 -4.5273 LDB: ============= START OF LOAD BALANCING ============== 183.887 LDB: ============== END OF LOAD BALANCING =============== 183.887 LDB: =============== DONE WITH MIGRATION ================ 183.888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 184.234 LDB: Largest compute 3186 load 0.039652 is 13.3% of average load 0.297465 LDB: Average compute 0.010172 is 3.4% of average load 0.297465 LDB: TIME 184.236 LOAD: AVG 0.297465 MAX 0.323682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.21 MB LDB: TIME 184.239 LOAD: AVG 0.297465 MAX 0.323682 PROXIES: TOTAL 1130 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3610.21 MB LDB: TIME 184.244 LOAD: AVG 0.297465 MAX 0.31376 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: ============== END OF LOAD BALANCING =============== 184.247 LDB: =============== DONE WITH MIGRATION ================ 184.249 Info: useSync: 1 useProxySync: 0 PRESSURE: 40946000 -218.15 -153.421 154.442 -153.421 -301.752 19.512 154.442 19.512 -269.747 GPRESSURE: 40946000 -50.9344 -344.603 76.0746 42.9096 -293.153 0.387787 -14.824 181.762 -342.684 PRESSAVG: 40946000 -32.8464 -10.4304 -0.116029 -10.4304 6.36095 21.0435 -0.116029 21.0435 1.82687 GPRESSAVG: 40946000 -31.1685 -8.90657 0.766482 -8.00978 5.95252 21.0676 -0.49593 22.5441 1.19762 TIMING: 40946000 CPU: 182.52, 0.00855122/step Wall: 182.52, 0.00855123/step, 21.5063 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40946000 1839.7970 10367.6788 6858.5687 86.9703 -67777.7944 -688.8156 0.0000 0.0000 21907.3086 -27406.2867 309.5832 -49313.5953 -27230.4200 309.1709 -263.2159 -228.9237 310907.7098 -8.2195 -8.0061 PRESSURE: 40946500 -740.015 9.55871 566.042 9.55871 63.6835 114.365 566.042 114.365 18.5591 GPRESSURE: 40946500 -763.485 -122.477 356.548 -91.7166 31.3361 206.497 326.129 158.982 141.317 PRESSAVG: 40946500 -29.1917 -30.6215 -24.3769 -30.6215 49.2673 -29.55 -24.3769 -29.55 27.5326 GPRESSAVG: 40946500 -30.3573 -31.64 -24.1417 -28.4979 47.0961 -30.9572 -26.6731 -30.821 28.2489 TIMING: 40946500 CPU: 186.801, 0.00856154/step Wall: 186.801, 0.00856154/step, 21.5311 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40946500 1866.1868 10320.7402 6746.8462 87.0310 -67504.1560 -692.5147 0.0000 0.0000 21795.7333 -27380.1333 308.0065 -49175.8665 -27218.5355 308.6952 -219.2576 -196.9440 312097.5707 15.8694 14.9959 PRESSURE: 40947000 765.304 248.897 42.3148 248.897 87.7098 111.413 42.3148 111.413 37.909 GPRESSURE: 40947000 923.441 64.2338 -4.52264 300.13 125.151 110.87 105.549 105.379 -25.1184 PRESSAVG: 40947000 23.313 9.25111 70.5606 9.25111 42.8029 34.2292 70.5606 34.2292 5.39291 GPRESSAVG: 40947000 24.3324 10.3391 70.5496 6.54767 43.0674 33.4147 71.1802 34.9321 3.7035 TIMING: 40947000 CPU: 191.081, 0.00855999/step Wall: 191.081, 0.00856/step, 21.526 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40947000 1860.6644 10390.6516 6852.6335 71.5539 -67811.3873 -631.6473 0.0000 0.0000 21921.2848 -27346.2464 309.7807 -49267.5312 -27171.9728 310.0757 296.9744 341.1578 310558.1527 23.8363 23.7011 PRESSURE: 40947500 370.022 -192.322 -70.6053 -192.322 -5.05289 67.7799 -70.6053 67.7799 -626.899 GPRESSURE: 40947500 427.905 -259.25 -39.1527 -178.852 95.7595 125.377 104.381 175.953 -655.662 PRESSAVG: 40947500 10.1899 -37.5005 71.0238 -37.5005 -42.1499 27.1076 71.0238 27.1076 -7.28817 GPRESSAVG: 40947500 10.5416 -38.3421 70.8004 -36.3079 -41.8718 26.5589 69.8049 26.6712 -6.16982 TIMING: 40947500 CPU: 195.381, 0.00860036/step Wall: 195.381, 0.00860036/step, 21.6263 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40947500 1832.9771 10328.6059 6778.2106 78.5502 -67618.0112 -646.1304 0.0000 0.0000 21951.2979 -27294.4998 310.2049 -49245.7977 -27117.9803 310.0878 -87.3100 -43.9994 311824.9558 -13.0827 -12.5000 LDB: ============= START OF LOAD BALANCING ============== 197.619 LDB: ============== END OF LOAD BALANCING =============== 197.619 LDB: =============== DONE WITH MIGRATION ================ 197.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 197.957 LDB: Largest compute 3186 load 0.035260 is 11.9% of average load 0.297077 LDB: Average compute 0.010131 is 3.4% of average load 0.297077 LDB: TIME 197.961 LOAD: AVG 0.297077 MAX 0.330842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.21 MB LDB: TIME 197.963 LOAD: AVG 0.297077 MAX 0.330842 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: TIME 197.968 LOAD: AVG 0.297077 MAX 0.313304 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: ============== END OF LOAD BALANCING =============== 197.971 LDB: =============== DONE WITH MIGRATION ================ 197.973 Info: useSync: 1 useProxySync: 0 PRESSURE: 40948000 -127.246 -106.052 -162.117 -106.052 -320.393 91.9272 -162.117 91.9272 -69.6278 GPRESSURE: 40948000 -79.5152 -174.374 -136.002 183.951 -325.159 75.542 -255.344 175.08 -23.3273 PRESSAVG: 40948000 -9.54481 -32.0672 51.5869 -32.0672 -13.9094 25.3848 51.5869 25.3848 -24.4525 GPRESSAVG: 40948000 -8.48455 -30.8178 52.4619 -32.1845 -12.7573 24.6269 52.811 24.1009 -24.0792 TIMING: 40948000 CPU: 199.681, 0.00860054/step Wall: 199.681, 0.00860054/step, 21.6256 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40948000 1907.8743 10401.1762 6908.2718 79.0508 -67648.8010 -618.3685 0.0000 0.0000 21896.2333 -27074.5631 309.4267 -48970.7964 -26911.4858 310.1269 -172.4221 -142.6673 311393.6839 -15.9689 -15.1070 PRESSURE: 40948500 213.342 -419.809 247.335 -419.809 -114.235 118.229 247.335 118.229 -379.415 GPRESSURE: 40948500 116.5 -392.164 315.509 -212.011 -76.2794 91.4028 2.71805 50.118 -257.622 PRESSAVG: 40948500 -48.08 1.63177 10.5553 1.63177 51.6965 65.635 10.5553 65.635 -3.72032 GPRESSAVG: 40948500 -48.4444 0.213783 10.8355 3.3164 53.3909 64.9284 9.73665 63.5172 -2.16087 TIMING: 40948500 CPU: 203.95, 0.00853727/step Wall: 203.95, 0.00853727/step, 21.4653 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40948500 1852.4526 10410.2618 6837.2740 86.3077 -67710.9710 -658.5083 0.0000 0.0000 22040.5949 -27142.5884 311.4668 -49183.1833 -26974.0298 311.2960 -93.4362 -72.4670 310227.0910 -0.0346 0.9285 PRESSURE: 40949000 -728.547 49.2955 -226.822 49.2955 -668.63 -412.221 -226.822 -412.221 -452.588 GPRESSURE: 40949000 -676.19 33.895 -191.485 39.3694 -593.538 -488.683 81.5885 -187.204 -501.464 PRESSAVG: 40949000 46.323 -57.6165 -2.54427 -57.6165 -18.0953 31.6834 -2.54427 31.6834 -18.4969 GPRESSAVG: 40949000 47.2156 -56.5513 -3.56629 -59.1534 -19.4857 29.7983 1.39233 32.6948 -18.8971 TIMING: 40949000 CPU: 208.212, 0.00852367/step Wall: 208.212, 0.00852367/step, 21.4299 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40949000 1876.2641 10478.9716 6868.5427 83.8568 -67705.6755 -654.3027 0.0000 0.0000 21930.0382 -27122.3049 309.9044 -49052.3431 -26953.4498 311.1664 -616.5883 -590.3971 312234.4741 3.2436 2.9442 LDB: ============= START OF LOAD BALANCING ============== 211.297 LDB: ============== END OF LOAD BALANCING =============== 211.298 LDB: =============== DONE WITH MIGRATION ================ 211.299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 211.663 LDB: Largest compute 952 load 0.036931 is 12.1% of average load 0.306282 LDB: Average compute 0.010175 is 3.3% of average load 0.306282 LDB: TIME 211.667 LOAD: AVG 0.306282 MAX 0.339372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.21 MB LDB: TIME 211.668 LOAD: AVG 0.306282 MAX 0.339372 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: TIME 211.675 LOAD: AVG 0.306282 MAX 0.323055 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: ============== END OF LOAD BALANCING =============== 211.677 LDB: =============== DONE WITH MIGRATION ================ 211.679 Info: useSync: 1 useProxySync: 0 PRESSURE: 40949500 467.718 162.722 264.244 162.722 -81.6092 -27.3749 264.244 -27.3749 480.6 GPRESSURE: 40949500 628.789 47.2333 316.363 328.575 -25.4224 82.3171 84.8307 -293.237 362.355 PRESSAVG: 40949500 20.5261 -82.969 -35.2197 -82.969 17.4353 14.5199 -35.2197 14.5199 -26.0013 GPRESSAVG: 40949500 21.472 -81.8224 -35.1841 -82.9199 17.074 16.5827 -36.4661 13.679 -26.7994 TIMING: 40949500 CPU: 212.555, 0.00868701/step Wall: 212.555, 0.00868701/step, 21.8394 hours remaining, 3610.214844 MB of memory in use. ENERGY: 40949500 1877.5939 10244.9326 6889.3540 79.0398 -67529.2619 -630.7049 0.0000 0.0000 21937.8685 -27131.1782 310.0151 -49069.0466 -26953.0453 310.8178 288.9030 321.9075 310242.7205 3.9867 3.9155 WRITING COORDINATES TO DCD FILE AT STEP 40950000 WRITING COORDINATES TO RESTART FILE AT STEP 40950000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40950000) takes 0.004 seconds, 3652.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40950000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=40950000) takes 0.003 seconds, 3652.215 MB of memory in use PRESSURE: 40950000 -477.991 94.1978 -262.74 94.1978 -204.152 160.302 -262.74 160.302 46.2411 GPRESSURE: 40950000 -459.531 188.833 -232.887 165.708 11.0975 99.3706 -79.6735 34.8131 -119.047 PRESSAVG: 40950000 13.3131 -27.1855 -19.6775 -27.1855 -58.2771 18.0343 -19.6775 18.0343 20.3908 GPRESSAVG: 40950000 14.2696 -27.243 -19.5175 -27.0855 -57.8029 18.0897 -19.7466 18.1155 19.0174 TIMING: 40950000 CPU: 216.935, 0.00875902/step Wall: 216.935, 0.00875902/step, 22.0192 hours remaining, 3652.214844 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: 40950000 1893.7353 10405.7292 6868.9714 80.4349 -67555.8295 -920.1393 0.0000 0.0000 22138.8268 -27088.2713 312.8549 -49227.0981 -26914.5568 311.6722 -211.9672 -189.1601 310919.8080 -8.1911 -8.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40950000 PRESSURE: 40950500 331.994 -123.822 56.754 -123.822 733.745 72.4797 56.754 72.4797 842.497 GPRESSURE: 40950500 333.458 -130.647 -58.3322 -204.415 730.194 170.081 196.25 128.468 831.605 PRESSAVG: 40950500 21.6762 8.75825 30.5961 8.75825 41.453 19.9591 30.5961 19.9591 20.7035 GPRESSAVG: 40950500 20.8517 9.1975 30.3596 7.01676 38.7396 22.8529 28.002 20.9394 20.1888 TIMING: 40950500 CPU: 221.333, 0.00879639/step Wall: 221.333, 0.00879639/step, 22.1119 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40950500 1868.2789 10338.8718 6800.8056 89.0342 -67978.0820 -481.4547 0.0000 0.0000 22143.1512 -27219.3949 312.9161 -49362.5461 -27049.5140 310.1895 636.0788 631.7524 311076.8057 27.9442 26.5934 LDB: ============= START OF LOAD BALANCING ============== 225.331 LDB: ============== END OF LOAD BALANCING =============== 225.331 LDB: =============== DONE WITH MIGRATION ================ 225.332 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 225.678 LDB: Largest compute 952 load 0.039503 is 13.3% of average load 0.296133 LDB: Average compute 0.010156 is 3.4% of average load 0.296133 LDB: TIME 225.681 LOAD: AVG 0.296133 MAX 0.330505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.21 MB LDB: TIME 225.683 LOAD: AVG 0.296133 MAX 0.330505 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3652.21 MB LDB: TIME 225.687 LOAD: AVG 0.296133 MAX 0.312301 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3652.21 MB LDB: ============== END OF LOAD BALANCING =============== 225.689 LDB: =============== DONE WITH MIGRATION ================ 225.692 Info: useSync: 1 useProxySync: 0 PRESSURE: 40951000 -447.101 -175.076 -42.0846 -175.076 17.1636 261.804 -42.0846 261.804 -107.766 GPRESSURE: 40951000 -420.426 37.6149 -136.386 -61.6025 163.227 357.084 -105.363 374.156 -227.428 PRESSAVG: 40951000 -22.2426 -74.0799 -18.043 -74.0799 36.4637 46.8515 -18.043 46.8515 24.3518 GPRESSAVG: 40951000 -22.8131 -73.112 -18.6248 -74.4171 37.4448 47.6303 -19.4942 46.3472 24.4056 TIMING: 40951000 CPU: 225.693, 0.00872138/step Wall: 225.693, 0.00872138/step, 21.9222 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40951000 1878.2432 10361.8169 6861.7909 87.1268 -67662.5004 -666.2472 0.0000 0.0000 22028.7383 -27111.0314 311.2992 -49139.7697 -26937.1798 310.8271 -179.2346 -161.5421 310854.2042 12.8576 13.0124 PRESSURE: 40951500 -134.78 -45.3077 68.423 -45.3077 -231.76 3.67337 68.423 3.67337 -190.016 GPRESSURE: 40951500 -156.347 -256.335 108.006 14.595 -101.118 -100.817 -67.6045 161.583 -164.174 PRESSAVG: 40951500 -81.7661 -45.9572 33.2169 -45.9572 43.4203 8.32775 33.2169 8.32775 0.950256 GPRESSAVG: 40951500 -81.3246 -47.3134 33.0255 -46.9235 43.5623 7.22521 30.3855 8.19053 1.38867 TIMING: 40951500 CPU: 230.033, 0.0086792/step Wall: 230.033, 0.0086792/step, 21.8149 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40951500 1840.2546 10313.1019 6795.4230 79.7401 -67773.3157 -698.6759 0.0000 0.0000 21934.4623 -27509.0097 309.9670 -49443.4720 -27331.9965 309.7525 -185.5187 -140.5463 311173.1447 -12.4652 -12.1245 PRESSURE: 40952000 299.283 28.6231 253.132 28.6231 -450.368 -39.6205 253.132 -39.6205 208.313 GPRESSURE: 40952000 318.039 292.576 46.4216 -78.7021 -398.136 29.2228 295.001 -152.774 218.655 PRESSAVG: 40952000 26.7909 -49.2507 43.4939 -49.2507 14.5651 -43.0003 43.4939 -43.0003 23.442 GPRESSAVG: 40952000 24.9818 -49.3104 41.9466 -49.0611 14.1085 -42.6602 46.1638 -42.9271 25.4597 TIMING: 40952000 CPU: 234.334, 0.00860148/step Wall: 234.334, 0.00860148/step, 21.6184 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40952000 1903.5337 10408.1937 6856.7186 90.6773 -67557.9119 -828.0170 0.0000 0.0000 22127.0101 -26999.7954 312.6880 -49126.8055 -26826.5891 310.9234 19.0760 46.1860 310054.7176 21.5993 21.5167 LDB: ============= START OF LOAD BALANCING ============== 239.192 LDB: ============== END OF LOAD BALANCING =============== 239.192 LDB: =============== DONE WITH MIGRATION ================ 239.193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 239.531 LDB: Largest compute 952 load 0.036402 is 12.2% of average load 0.298094 LDB: Average compute 0.010161 is 3.4% of average load 0.298094 LDB: TIME 239.533 LOAD: AVG 0.298094 MAX 0.327637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.21 MB LDB: TIME 239.536 LOAD: AVG 0.298094 MAX 0.327637 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3652.21 MB LDB: TIME 239.54 LOAD: AVG 0.298094 MAX 0.314419 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3652.21 MB LDB: ============== END OF LOAD BALANCING =============== 239.542 LDB: =============== DONE WITH MIGRATION ================ 239.544 Info: useSync: 1 useProxySync: 0 PRESSURE: 40952500 -135.706 -750.983 175.819 -750.983 130.581 -256.915 175.819 -256.915 -5.06022 GPRESSURE: 40952500 -59.8457 -511.749 67.3424 -663.202 116.46 -412.772 85.992 -66.2328 -1.8898 PRESSAVG: 40952500 -30.0547 -40.7946 7.16247 -40.7946 5.68717 -8.89741 7.16247 -8.89741 0.285733 GPRESSAVG: 40952500 -28.7819 -41.4923 7.40544 -40.1667 5.46536 -8.11195 5.43805 -6.98258 0.259682 TIMING: 40952500 CPU: 238.671, 0.00867486/step Wall: 238.671, 0.00867486/step, 21.8016 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40952500 1885.0924 10464.0957 6827.8464 70.9754 -67717.3231 -600.3499 0.0000 0.0000 21976.6796 -27092.9835 310.5636 -49069.6631 -26918.6189 311.4096 -3.3952 18.2416 312460.5135 -8.0273 -7.6856 PRESSURE: 40953000 180.175 -417.115 -280.624 -417.115 389.823 -168.754 -280.624 -168.754 68.9495 GPRESSURE: 40953000 33.7822 -281.469 -207.775 -490.977 503.351 -136.475 -170.425 66.658 122.47 PRESSAVG: 40953000 12.1263 -64.3012 -54.5372 -64.3012 -21.0394 34.7128 -54.5372 34.7128 38.1367 GPRESSAVG: 40953000 9.64272 -63.664 -53.4054 -63.6023 -21.3748 33.6639 -56.2232 35.7027 37.3734 TIMING: 40953000 CPU: 242.978, 0.00861303/step Wall: 242.978, 0.00861303/step, 21.645 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40953000 1808.0865 10303.0207 6879.7778 90.2220 -67686.8126 -485.8097 0.0000 0.0000 22078.6603 -27012.8550 312.0047 -49091.5153 -26846.4064 310.3862 212.9824 219.8676 311669.9623 9.7412 8.5471 PRESSURE: 40953500 660.242 271.779 104.531 271.779 -217.006 516.69 104.531 516.69 158.888 GPRESSURE: 40953500 465.602 147.034 228.911 223.714 32.9447 462.509 290.676 304.614 181.334 PRESSAVG: 40953500 -21.869 -18.0909 -11.0922 -18.0909 28.8319 -37.9825 -11.0922 -37.9825 4.14172 GPRESSAVG: 40953500 -19.8697 -18.4558 -12.9438 -17.7026 29.8445 -39.2271 -10.0787 -38.9988 2.36 TIMING: 40953500 CPU: 247.298, 0.00863976/step Wall: 247.298, 0.00863976/step, 21.711 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40953500 1858.1585 10384.6960 6846.1732 79.2662 -67838.2908 -512.0213 0.0000 0.0000 22012.8133 -27169.2051 311.0742 -49182.0184 -26993.4175 311.1376 200.7080 226.6268 309967.0642 3.7015 4.1116 LDB: ============= START OF LOAD BALANCING ============== 253.015 LDB: ============== END OF LOAD BALANCING =============== 253.015 LDB: =============== DONE WITH MIGRATION ================ 253.016 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 253.361 LDB: Largest compute 952 load 0.037533 is 12.6% of average load 0.297787 LDB: Average compute 0.010152 is 3.4% of average load 0.297787 LDB: TIME 253.364 LOAD: AVG 0.297787 MAX 0.32557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.21 MB LDB: TIME 253.366 LOAD: AVG 0.297787 MAX 0.32557 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3652.21 MB LDB: TIME 253.369 LOAD: AVG 0.297787 MAX 0.313926 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3652.21 MB LDB: ============== END OF LOAD BALANCING =============== 253.372 LDB: =============== DONE WITH MIGRATION ================ 253.373 Info: useSync: 1 useProxySync: 0 PRESSURE: 40954000 166.817 196.733 124.6 196.733 94.2513 92.2793 124.6 92.2794 199.998 GPRESSURE: 40954000 27.2367 -36.9228 107.056 311.304 130.838 54.2769 237.22 55.7709 318.072 PRESSAVG: 40954000 18.209 40.3539 -31.0472 40.3539 -20.3033 -43.6343 -31.0472 -43.6343 5.86337 GPRESSAVG: 40954000 19.8049 40.465 -31.338 42.5808 -21.6857 -43.8987 -30.8743 -43.1369 6.21576 TIMING: 40954000 CPU: 251.659, 0.00872186/step Wall: 251.659, 0.00872186/step, 21.9161 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40954000 1861.3683 10391.1711 6879.0174 73.2243 -67879.7652 -538.9248 0.0000 0.0000 22043.5772 -27170.3316 311.5089 -49213.9088 -26992.5114 310.5545 153.6887 158.7157 311661.9817 1.2564 1.4450 PRESSURE: 40954500 130.697 22.1179 -120.472 22.1179 59.6413 -44.8741 -120.472 -44.8741 -282.962 GPRESSURE: 40954500 96.8155 -188.64 -237.667 -31.8638 174.083 -76.5696 -1.36484 71.8317 -344.934 PRESSAVG: 40954500 62.9004 10.1866 42.7724 10.1866 3.31688 -11.9201 42.7724 -11.9201 -22.8341 GPRESSAVG: 40954500 63.7061 10.9404 43.0375 8.55061 2.70811 -11.7382 42.7319 -12.2008 -23.4562 TIMING: 40954500 CPU: 255.973, 0.00862872/step Wall: 255.973, 0.00862872/step, 21.6809 hours remaining, 3652.214844 MB of memory in use. ENERGY: 40954500 1925.1442 10397.7901 6822.0655 87.7972 -67699.0327 -738.8509 0.0000 0.0000 21762.9466 -27442.1401 307.5432 -49205.0866 -27281.7684 310.2731 -30.8746 -24.6785 309909.4325 14.4611 14.3193 WRITING COORDINATES TO DCD FILE AT STEP 40955000 WRITING COORDINATES TO RESTART FILE AT STEP 40955000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40955000) takes 0.004 seconds, 3676.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40955000 -123.241 165.066 516.327 165.066 -166.133 -16.408 516.327 -16.408 -14.2661 GPRESSURE: 40955000 -60.2937 161.29 457.78 214.4 -210.166 -238.287 547.723 -85.3583 -7.81019 PRESSAVG: 40955000 10.9456 66.6822 -9.01906 66.6822 -3.32211 -54.2999 -9.01906 -54.2999 29.4144 GPRESSAVG: 40955000 11.0684 67.3587 -8.7543 68.3036 -2.09311 -55.6964 -10.6028 -52.7814 28.3773 TIMING: 40955000 CPU: 260.252, 0.0085573/step Wall: 260.252, 0.0085573/step, 21.5002 hours remaining, 3676.214844 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: 40955000 1770.3251 10329.0885 6855.5610 85.6613 -67700.3413 -736.7087 0.0000 0.0000 22017.9133 -27378.5009 311.1463 -49396.4142 -27197.7707 310.0091 -101.2133 -92.7568 312086.9792 12.3460 12.4508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40955000 PRESSURE: 40955500 -296.615 35.834 336.881 35.834 552.636 -141.575 336.881 -141.575 -430.206 GPRESSURE: 40955500 -308.99 -79.0171 244.871 93.9445 485.455 -143.055 311.108 69.9214 -251.526 PRESSAVG: 40955500 -47.6546 -5.94141 10.5495 -5.94141 48.1406 55.1147 10.5495 55.1147 4.92339 GPRESSAVG: 40955500 -49.2933 -6.70611 12.9202 -7.61924 48.1356 56.7685 10.7252 55.1045 6.32269 TIMING: 40955500 CPU: 264.638, 0.00877224/step Wall: 264.638, 0.00877224/step, 22.039 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40955500 1864.4230 10468.6189 6852.2172 84.4612 -67921.1875 -667.0983 0.0000 0.0000 21835.7546 -27482.8109 308.5721 -49318.5655 -27314.0615 309.6482 -58.0619 -25.0200 309672.1056 1.8031 1.7217 LDB: ============= START OF LOAD BALANCING ============== 266.882 LDB: ============== END OF LOAD BALANCING =============== 266.882 LDB: =============== DONE WITH MIGRATION ================ 266.883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 267.227 LDB: Largest compute 952 load 0.039394 is 13.2% of average load 0.298704 LDB: Average compute 0.010206 is 3.4% of average load 0.298704 LDB: TIME 267.229 LOAD: AVG 0.298704 MAX 0.33589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.21 MB LDB: TIME 267.232 LOAD: AVG 0.298704 MAX 0.33589 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3676.21 MB LDB: TIME 267.236 LOAD: AVG 0.298704 MAX 0.315074 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3676.21 MB LDB: ============== END OF LOAD BALANCING =============== 267.239 LDB: =============== DONE WITH MIGRATION ================ 267.241 Info: useSync: 1 useProxySync: 0 PRESSURE: 40956000 -440.258 -271.402 -64.9728 -271.402 401.759 -42.971 -64.9728 -42.971 -358.704 GPRESSURE: 40956000 -391.315 -280.518 -185.445 -222.499 381.176 9.79272 -36.1308 -25.8749 -258.702 PRESSAVG: 40956000 -12.8803 -25.4741 4.13289 -25.4741 86.1371 63.9872 4.13289 63.9872 28.8005 GPRESSAVG: 40956000 -11.1165 -26.6426 3.91225 -22.1509 85.2929 63.6683 4.80027 62.2229 28.1199 TIMING: 40956000 CPU: 268.99, 0.00870369/step Wall: 268.99, 0.00870369/step, 21.8656 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40956000 1851.0947 10448.9774 6830.7470 80.4716 -68082.3397 -472.8416 0.0000 0.0000 21893.0825 -27450.8080 309.3822 -49343.8905 -27278.0138 309.5419 -132.4009 -89.6137 310243.9805 34.0191 34.0988 PRESSURE: 40956500 -409.974 71.5734 -93.7284 71.5734 -295.326 -27.8663 -93.7284 -27.8663 -320.22 GPRESSURE: 40956500 -289.552 -4.24643 76.6082 4.24029 -299.88 24.4695 434.042 -94.5164 -363.995 PRESSAVG: 40956500 32.6532 -60.8689 87.0838 -60.8689 24.1521 65.7782 87.0838 65.7782 -31.2855 GPRESSAVG: 40956500 31.1015 -62.2948 87.6438 -61.9293 24.7881 64.6888 85.8461 67.6806 -29.424 TIMING: 40956500 CPU: 273.307, 0.00863568/step Wall: 273.307, 0.00863568/step, 21.6936 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40956500 1893.8552 10466.0553 6884.1424 89.3304 -67699.2268 -495.7499 0.0000 0.0000 21924.0625 -26937.5309 309.8200 -48861.5934 -26765.9653 310.3289 -341.8402 -317.8088 311807.8200 8.5066 8.8218 PRESSURE: 40957000 49.0884 464.448 481.15 464.448 10.7411 134.773 481.15 134.773 -886.388 GPRESSURE: 40957000 -45.5002 237.019 476.182 454.132 104.389 206.653 442.109 212.696 -865.2 PRESSAVG: 40957000 28.2942 -16.1825 62.8056 -16.1825 -4.69323 5.05862 62.8056 5.05862 0.24359 GPRESSAVG: 40957000 31.7116 -17.7979 62.8579 -13.9826 -5.79668 7.37239 60.635 2.68286 0.260314 TIMING: 40957000 CPU: 277.64, 0.00866484/step Wall: 277.64, 0.00866484/step, 21.7656 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40957000 1882.1280 10393.8851 6824.6517 78.6522 -67632.7329 -662.8978 0.0000 0.0000 21917.3712 -27198.9423 309.7254 -49116.3135 -27019.6179 310.7251 -275.5194 -268.7704 312080.1687 7.9482 8.7251 LDB: ============= START OF LOAD BALANCING ============== 280.756 LDB: ============== END OF LOAD BALANCING =============== 280.756 LDB: =============== DONE WITH MIGRATION ================ 280.757 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 281.104 LDB: Largest compute 952 load 0.037719 is 12.6% of average load 0.298497 LDB: Average compute 0.010182 is 3.4% of average load 0.298497 LDB: TIME 281.107 LOAD: AVG 0.298497 MAX 0.336741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.21 MB LDB: TIME 281.109 LOAD: AVG 0.298497 MAX 0.336741 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3676.21 MB LDB: TIME 281.115 LOAD: AVG 0.298497 MAX 0.314534 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3676.21 MB LDB: ============== END OF LOAD BALANCING =============== 281.117 LDB: =============== DONE WITH MIGRATION ================ 281.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 40957500 -197.856 103.588 333.947 103.588 -189.823 428.239 333.947 428.239 136.872 GPRESSURE: 40957500 -73.5944 150.384 161.673 194.726 -198.603 307.441 226.291 324.226 71.0372 PRESSAVG: 40957500 21.1764 27.5292 39.3811 27.5292 38.6819 -16.1247 39.3811 -16.1247 -12.9303 GPRESSAVG: 40957500 21.2258 26.9963 39.8693 26.9421 39.5749 -16.7195 40.5392 -13.6645 -11.9576 TIMING: 40957500 CPU: 281.991, 0.00870243/step Wall: 281.991, 0.00870243/step, 21.8588 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40957500 1871.2130 10321.8582 6888.7476 85.2948 -67494.4944 -770.4113 0.0000 0.0000 22016.0572 -27081.7349 311.1200 -49097.7921 -26903.0769 310.5490 -83.6022 -67.0534 310063.0453 15.6427 16.2810 PRESSURE: 40958000 589.785 -34.7502 67.5162 -34.7502 308.653 -126.357 67.5162 -126.357 734.144 GPRESSURE: 40958000 443.133 -23.3541 57.0158 -49.0549 497.216 -51.0991 -37.8723 -110.887 763.77 PRESSAVG: 40958000 18.2632 16.4362 26.3358 16.4362 -4.66517 -40.6735 26.3358 -40.6735 14.9898 GPRESSAVG: 40958000 17.7237 16.3074 26.9232 16.256 -6.42181 -42.4817 25.4933 -40.5158 13.2892 TIMING: 40958000 CPU: 286.267, 0.0085529/step Wall: 286.267, 0.0085529/step, 21.482 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40958000 1892.7410 10393.4373 6826.0861 86.1958 -68019.2236 -387.5276 0.0000 0.0000 22081.5731 -27126.7179 312.0459 -49208.2910 -26942.7243 311.3932 544.1940 568.0397 311577.1059 9.5293 8.1970 PRESSURE: 40958500 283.92 -292.369 23.1402 -292.369 390.205 -549.742 23.1402 -549.742 29.342 GPRESSURE: 40958500 218.248 -212.001 -173.103 -357.26 417.999 -596.492 -32.1605 -333.604 64.0513 PRESSAVG: 40958500 1.80925 8.63653 -19.6309 8.63653 37.6442 -29.9552 -19.6309 -29.9552 -2.01153 GPRESSAVG: 40958500 -0.0566002 8.42606 -20.8458 9.92256 38.2027 -30.1343 -18.9846 -29.6472 -0.0462081 TIMING: 40958500 CPU: 290.624, 0.00871233/step Wall: 290.624, 0.00871233/step, 21.8813 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40958500 1872.5201 10425.1338 6861.3271 85.4523 -67809.6830 -622.5418 0.0000 0.0000 21978.1079 -27209.6836 310.5837 -49187.7914 -27032.0215 311.3001 234.4889 233.4328 312035.1075 12.4806 12.7000 LDB: ============= START OF LOAD BALANCING ============== 294.589 LDB: ============== END OF LOAD BALANCING =============== 294.589 LDB: =============== DONE WITH MIGRATION ================ 294.591 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 294.946 LDB: Largest compute 127 load 0.042595 is 14.1% of average load 0.301544 LDB: Average compute 0.010119 is 3.4% of average load 0.301544 LDB: TIME 294.949 LOAD: AVG 0.301544 MAX 0.334508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.21 MB LDB: TIME 294.951 LOAD: AVG 0.301544 MAX 0.334508 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3676.21 MB LDB: TIME 294.958 LOAD: AVG 0.301544 MAX 0.318023 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3676.21 MB LDB: ============== END OF LOAD BALANCING =============== 294.961 LDB: =============== DONE WITH MIGRATION ================ 294.963 Info: useSync: 1 useProxySync: 0 PRESSURE: 40959000 594.835 -169.389 160.527 -169.389 612.985 254.868 160.527 254.868 144.874 GPRESSURE: 40959000 547.608 -91.6252 128.354 -242.148 630.761 217.389 302.402 302.649 222.477 PRESSAVG: 40959000 -22.7287 4.84314 37.0721 4.84314 19.6477 10.3935 37.0721 10.3935 -11.7038 GPRESSAVG: 40959000 -22.9397 3.16285 37.0615 4.80286 19.8509 12.1602 37.7394 9.25162 -10.1238 TIMING: 40959000 CPU: 294.966, 0.00868387/step Wall: 294.966, 0.00868387/step, 21.8086 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40959000 1821.4252 10338.2024 6854.1667 90.1656 -67816.1089 -472.8453 0.0000 0.0000 22034.4275 -27150.5668 311.3796 -49184.9943 -26981.4981 309.5107 450.8979 466.9485 311656.6086 -4.9283 -4.4042 PRESSURE: 40959500 -1101.81 -166.752 256.979 -166.752 106.685 56.9485 256.979 56.9485 -169.33 GPRESSURE: 40959500 -884.062 12.9729 105.68 -143.872 -26.2777 -106.688 212.484 -73.4 -139.376 PRESSAVG: 40959500 -30.5864 26.0258 98.563 26.0258 6.26854 -18.5035 98.563 -18.5035 -0.848756 GPRESSAVG: 40959500 -28.6803 25.2533 98.0034 23.5501 6.23714 -21.9831 99.7252 -18.3742 -1.44467 TIMING: 40959500 CPU: 299.28, 0.00862821/step Wall: 299.28, 0.00862821/step, 21.6676 hours remaining, 3676.214844 MB of memory in use. ENERGY: 40959500 1900.1985 10239.4914 6904.1689 95.2393 -67579.3323 -888.6476 0.0000 0.0000 21991.6969 -27337.1848 310.7758 -49328.8816 -27164.4350 309.8666 -388.1521 -349.9052 311205.6998 -8.3889 -7.9626 WRITING COORDINATES TO DCD FILE AT STEP 40960000 WRITING COORDINATES TO RESTART FILE AT STEP 40960000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40960000) takes 0.004 seconds, 3682.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40960000 -287.855 386.081 177.272 386.081 266.361 51.6465 177.272 51.6465 24.0224 GPRESSURE: 40960000 -156.044 451.436 125.043 373.188 177.11 21.3176 53.0871 -236.816 36.6013 PRESSAVG: 40960000 -109.687 -59.5332 25.1278 -59.5332 75.5961 -11.4906 25.1278 -11.4906 -4.96717 GPRESSAVG: 40960000 -110.526 -58.2443 26.381 -61.4925 74.1644 -11.4018 22.4887 -12.2645 -5.21691 TIMING: 40960000 CPU: 303.707, 0.00885525/step Wall: 303.707, 0.00885525/step, 22.2365 hours remaining, 3682.347656 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: 40960000 1848.3712 10430.7392 6869.8417 90.0601 -67721.1338 -658.2885 0.0000 0.0000 21932.3432 -27208.0670 309.9370 -49140.4102 -27047.7976 309.8259 0.8427 19.2226 310280.4097 -13.0193 -13.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40960000 LDB: ============= START OF LOAD BALANCING ============== 308.624 LDB: ============== END OF LOAD BALANCING =============== 308.624 LDB: =============== DONE WITH MIGRATION ================ 308.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 308.977 LDB: Largest compute 754 load 0.038783 is 13.0% of average load 0.297958 LDB: Average compute 0.010215 is 3.4% of average load 0.297958 LDB: TIME 308.98 LOAD: AVG 0.297958 MAX 0.346477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.35 MB LDB: TIME 308.982 LOAD: AVG 0.297958 MAX 0.346477 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3682.35 MB LDB: TIME 308.986 LOAD: AVG 0.297958 MAX 0.314095 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3682.35 MB LDB: ============== END OF LOAD BALANCING =============== 308.989 LDB: =============== DONE WITH MIGRATION ================ 308.992 Info: useSync: 1 useProxySync: 0 PRESSURE: 40960500 121.986 -202.593 -22.7011 -202.593 470.258 -178.548 -22.7011 -178.548 401.34 GPRESSURE: 40960500 381.239 -137.89 -24.8611 -245.247 244.671 60.2603 -300.636 -289.501 416.021 PRESSAVG: 40960500 14.2472 -9.80572 0.708425 -9.80572 -16.5793 33.6543 0.708425 33.6543 15.4502 GPRESSAVG: 40960500 15.3473 -10.4982 -0.697791 -10.2783 -15.8014 32.9058 2.41658 34.9404 15.292 TIMING: 40960500 CPU: 308.156, 0.00889681/step Wall: 308.156, 0.00889681/step, 22.3397 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40960500 1848.0064 10378.7462 6879.9092 90.1728 -68061.1739 -542.8078 0.0000 0.0000 21725.7876 -27681.3594 307.0181 -49407.1470 -27525.8334 310.0954 331.1950 347.3104 309233.5414 4.3727 4.9460 PRESSURE: 40961000 -69.9967 -439.972 105.833 -439.972 -274.483 -224.335 105.833 -224.335 -753.396 GPRESSURE: 40961000 -13.2537 -468.738 132.782 -466.749 -301.92 -228.971 -110.74 -131.584 -701.521 PRESSAVG: 40961000 24.4202 -9.74443 36.4531 -9.74443 -11.9167 28.6343 36.4531 28.6343 -5.67917 GPRESSAVG: 40961000 23.8094 -10.4821 38.7725 -10.7052 -11.7875 26.5082 35.2795 24.8695 -5.49991 TIMING: 40961000 CPU: 312.441, 0.00856963/step Wall: 312.441, 0.00856963/step, 21.5169 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40961000 1916.0488 10317.5631 6835.5431 77.8790 -68208.7476 -471.0518 0.0000 0.0000 21930.6825 -27602.0829 309.9135 -49532.7654 -27437.5935 308.0807 -365.9586 -338.8982 311806.3184 2.2748 2.1740 PRESSURE: 40961500 -222.929 82.135 264.745 82.135 -402.78 -714.978 264.745 -714.978 439.167 GPRESSURE: 40961500 -113.707 -47.1729 276.173 10.3694 -238.413 -579.25 195.027 -485.647 242.664 PRESSAVG: 40961500 -59.269 19.5347 -21.8568 19.5347 49.8125 -16.5904 -21.8568 -16.5904 -1.58248 GPRESSAVG: 40961500 -59.312 20.0904 -23.9184 20.021 50.4969 -18.5091 -20.0102 -16.8183 -1.57487 TIMING: 40961500 CPU: 316.736, 0.00859075/step Wall: 316.736, 0.00859075/step, 21.5687 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40961500 1819.8193 10336.9934 6858.0599 93.5316 -68165.5938 -498.5578 0.0000 0.0000 22044.2528 -27511.4945 311.5185 -49555.7474 -27327.1437 308.8773 -62.1807 -36.4852 310882.4138 -3.6796 -3.4633 LDB: ============= START OF LOAD BALANCING ============== 322.435 LDB: ============== END OF LOAD BALANCING =============== 322.436 LDB: =============== DONE WITH MIGRATION ================ 322.437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 322.78 LDB: Largest compute 127 load 0.041033 is 13.8% of average load 0.296981 LDB: Average compute 0.010164 is 3.4% of average load 0.296981 LDB: TIME 322.783 LOAD: AVG 0.296981 MAX 0.327904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.35 MB LDB: TIME 322.785 LOAD: AVG 0.296981 MAX 0.327904 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3682.35 MB LDB: TIME 322.787 LOAD: AVG 0.296981 MAX 0.313172 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3682.35 MB LDB: ============== END OF LOAD BALANCING =============== 322.79 LDB: =============== DONE WITH MIGRATION ================ 322.792 Info: useSync: 1 useProxySync: 0 PRESSURE: 40962000 -79.4646 137.017 -426.869 137.017 -200.122 -68.919 -426.869 -68.919 759.848 GPRESSURE: 40962000 91.9025 80.336 -243.848 201.505 -17.1337 -93.2798 -421.636 81.8956 574.22 PRESSAVG: 40962000 -35.1499 -38.3644 -14.5445 -38.3644 60.0317 -79.0906 -14.5445 -79.0906 24.6858 GPRESSAVG: 40962000 -33.8972 -37.9064 -14.1805 -37.1254 60.0905 -78.0418 -15.985 -78.1401 21.7486 TIMING: 40962000 CPU: 321.064, 0.00865577/step Wall: 321.064, 0.00865577/step, 21.7308 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40962000 1801.0564 10377.1320 6827.8614 87.1913 -67889.4582 -535.3065 0.0000 0.0000 21875.4742 -27456.0495 309.1334 -49331.5236 -27286.8857 310.0935 160.0872 216.3297 311148.8339 16.5225 15.9806 PRESSURE: 40962500 -473.728 -330.274 72.4507 -330.274 -39.6039 88.1726 72.4507 88.1726 -172.257 GPRESSURE: 40962500 -492.671 -328.248 207.506 -240.77 66.5493 67.3186 146.182 -29.1639 -174.845 PRESSAVG: 40962500 49.0581 -56.3544 -36.1417 -56.3544 16.8315 -6.94118 -36.1417 -6.94118 7.22821 GPRESSAVG: 40962500 49.7063 -55.5836 -37.0981 -57.0594 16.0066 -5.83749 -36.2381 -8.03813 7.62671 TIMING: 40962500 CPU: 325.35, 0.00857308/step Wall: 325.35, 0.00857308/step, 21.522 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40962500 1856.7006 10330.4204 6882.5818 83.2865 -67784.7721 -628.3886 0.0000 0.0000 21845.8505 -27414.3209 308.7147 -49260.1715 -27236.7854 308.4581 -228.5297 -200.3223 310628.7039 24.3726 24.4465 PRESSURE: 40963000 363.571 -139.345 311.401 -139.345 -558.361 463.088 311.401 463.088 372.729 GPRESSURE: 40963000 300.315 -117.317 314.79 -14.2429 -421.252 449.7 274.95 234.879 310.41 PRESSAVG: 40963000 -35.932 31.8536 16.8253 31.8536 -2.26739 -47.3106 16.8253 -47.3106 -42.9035 GPRESSAVG: 40963000 -36.9277 31.841 17.696 32.1825 -0.135978 -44.5285 17.5545 -47.3236 -43.7804 TIMING: 40963000 CPU: 329.672, 0.00864384/step Wall: 329.672, 0.00864384/step, 21.6984 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40963000 1837.3147 10394.7544 6868.1751 84.0132 -67985.7828 -567.5540 0.0000 0.0000 21873.3552 -27495.7241 309.1034 -49369.0793 -27321.9882 309.2303 59.3131 63.1577 310958.0726 -27.0343 -26.9480 PRESSURE: 40963500 69.38 -163.573 189.252 -163.573 -208.969 -50.8065 189.252 -50.8065 -178.383 GPRESSURE: 40963500 66.0073 -204.928 108.695 -214.62 -57.7766 -52.6051 173.693 -89.3179 -222.209 PRESSAVG: 40963500 76.6879 -40.1568 12.5969 -40.1568 -52.4431 -33.3809 12.5969 -33.3809 9.13464 GPRESSAVG: 40963500 78.2573 -40.8907 11.1665 -38.7617 -52.5353 -32.9989 11.4799 -34.1075 9.75694 TIMING: 40963500 CPU: 333.999, 0.00865428/step Wall: 333.999, 0.00865428/step, 21.7235 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40963500 1877.6192 10289.6981 6862.4516 80.4171 -67695.5939 -683.0180 0.0000 0.0000 22068.2648 -27200.1611 311.8578 -49268.4259 -27025.6791 310.0143 -105.9907 -71.3262 311097.3845 11.1265 11.8263 LDB: ============= START OF LOAD BALANCING ============== 336.236 LDB: ============== END OF LOAD BALANCING =============== 336.236 LDB: =============== DONE WITH MIGRATION ================ 336.237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 336.572 LDB: Largest compute 952 load 0.038490 is 13.0% of average load 0.297083 LDB: Average compute 0.010145 is 3.4% of average load 0.297083 LDB: TIME 336.575 LOAD: AVG 0.297083 MAX 0.322789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.35 MB LDB: TIME 336.577 LOAD: AVG 0.297083 MAX 0.322789 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3682.35 MB LDB: TIME 336.582 LOAD: AVG 0.297083 MAX 0.31328 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3682.35 MB LDB: ============== END OF LOAD BALANCING =============== 336.584 LDB: =============== DONE WITH MIGRATION ================ 336.587 Info: useSync: 1 useProxySync: 0 PRESSURE: 40964000 -42.4054 -116.481 281.549 -116.481 158.458 102.393 281.549 102.393 -517.465 GPRESSURE: 40964000 27.2078 -158.901 172.135 -68.0709 132.792 136.542 33.4288 179.393 -516.089 PRESSAVG: 40964000 -1.6824 39.3578 79.7951 39.3578 -26.7269 -31.4925 79.7951 -31.4925 -30.8663 GPRESSAVG: 40964000 -3.90004 38.6982 81.2306 40.2216 -26.7794 -30.6139 80.1971 -30.7852 -30.8554 TIMING: 40964000 CPU: 338.264, 0.00852908/step Wall: 338.264, 0.00852908/step, 21.408 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40964000 1902.0989 10393.3959 6832.9843 94.7801 -67868.3014 -540.5344 0.0000 0.0000 22013.5376 -27172.0391 311.0844 -49185.5767 -27005.9571 310.4261 -133.8041 -118.6964 311470.4065 -19.7585 -20.5116 PRESSURE: 40964500 -54.2733 -305.799 247.535 -305.799 108.924 -445.131 247.535 -445.131 -115.737 GPRESSURE: 40964500 10.1404 -153.78 350.087 -299.27 116.889 -338.231 127.092 -433.623 -179.231 PRESSAVG: 40964500 22.0528 -3.6594 4.64148 -3.6594 -80.1088 -28.739 4.64148 -28.739 37.3037 GPRESSAVG: 40964500 21.8553 -4.29287 2.48677 -4.61805 -79.4475 -28.6599 5.23779 -29.0577 37.793 TIMING: 40964500 CPU: 342.567, 0.00860571/step Wall: 342.567, 0.00860571/step, 21.5991 hours remaining, 3682.347656 MB of memory in use. ENERGY: 40964500 1901.7365 10327.9566 6880.6828 93.2771 -67987.6047 -402.1266 0.0000 0.0000 21837.0082 -27349.0701 308.5898 -49186.0783 -27171.8129 310.7610 -20.3620 -17.4003 311920.2924 -6.9174 -6.5997 WRITING COORDINATES TO DCD FILE AT STEP 40965000 WRITING COORDINATES TO RESTART FILE AT STEP 40965000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40965000) takes 0.004 seconds, 3688.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40965000 419.903 -414.265 322.162 -414.265 308.816 -83.5453 322.162 -83.5453 225.426 GPRESSURE: 40965000 433.989 -365.925 236.476 -450.719 278.646 -321.695 214.09 -52.76 290.28 PRESSAVG: 40965000 52.0171 -19.0296 74.2208 -19.0296 -46.0744 -36.2022 74.2208 -36.2022 7.93343 GPRESSAVG: 40965000 52.0465 -18.2315 76.9849 -20.4017 -46.1946 -38.4849 72.0521 -35.2094 7.56042 TIMING: 40965000 CPU: 346.869, 0.00860358/step Wall: 346.869, 0.00860358/step, 21.5926 hours remaining, 3688.347656 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: 40965000 1849.1865 10455.6233 6853.2866 82.9090 -67880.9453 -579.9961 0.0000 0.0000 22120.5930 -27099.3430 312.5973 -49219.9360 -26920.8596 310.3857 318.0484 334.3047 310870.7300 4.6254 4.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40965000 LDB: ============= START OF LOAD BALANCING ============== 349.977 LDB: ============== END OF LOAD BALANCING =============== 349.977 LDB: =============== DONE WITH MIGRATION ================ 349.978 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 350.319 LDB: Largest compute 952 load 0.039866 is 13.4% of average load 0.296553 LDB: Average compute 0.010155 is 3.4% of average load 0.296553 LDB: TIME 350.322 LOAD: AVG 0.296553 MAX 0.334202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.35 MB LDB: TIME 350.324 LOAD: AVG 0.296553 MAX 0.334202 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3688.35 MB LDB: TIME 350.328 LOAD: AVG 0.296553 MAX 0.312523 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3688.35 MB LDB: ============== END OF LOAD BALANCING =============== 350.33 LDB: =============== DONE WITH MIGRATION ================ 350.332 Info: useSync: 1 useProxySync: 0 PRESSURE: 40965500 -361.288 426.644 -89.1963 426.644 -1.73603 22.2368 -89.1963 22.2368 520.2 GPRESSURE: 40965500 -419.127 364.992 -153.414 311.575 114.482 -75.6216 -90.3737 -130.499 591.758 PRESSAVG: 40965500 58.1041 -55.541 19.4432 -55.541 -34.7845 14.7282 19.4432 14.7282 -21.2415 GPRESSAVG: 40965500 58.5287 -56.4662 18.9074 -55.011 -36.2304 16.4314 19.5503 13.3709 -22.3862 TIMING: 40965500 CPU: 351.191, 0.00864431/step Wall: 351.191, 0.00864431/step, 21.6936 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40965500 1863.0465 10350.9442 6882.6581 74.4331 -68098.1313 -319.6181 0.0000 0.0000 21925.0061 -27321.6614 309.8333 -49246.6676 -27143.2470 310.7003 52.3921 95.7040 311323.5132 0.6927 -0.0293 PRESSURE: 40966000 725.754 5.08281 -468.728 5.08281 -650.545 537.84 -468.728 537.84 -378.761 GPRESSURE: 40966000 511.449 -22.8076 -437.614 101.278 -510.287 359.11 -327.711 306.822 -283.82 PRESSAVG: 40966000 58.9409 29.4099 -34.992 29.4099 -36.3558 22.838 -34.992 22.838 25.346 GPRESSAVG: 40966000 57.861 31.0924 -34.214 29.9938 -36.5721 20.8949 -32.6238 23.84 25.2445 TIMING: 40966000 CPU: 355.51, 0.0086386/step Wall: 355.51, 0.0086386/step, 21.6781 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40966000 1847.2394 10295.0899 6912.4383 80.7470 -67624.0021 -696.4281 0.0000 0.0000 21985.4188 -27199.4970 310.6871 -49184.9157 -27029.9816 310.1686 -101.1839 -94.2193 311917.1969 15.9770 15.5111 PRESSURE: 40966500 -161.739 92.0079 222.709 92.0079 362.763 287.204 222.709 287.204 137.668 GPRESSURE: 40966500 -75.9733 -33.9168 340.61 139.656 419.523 208.884 305.799 269.046 60.2335 PRESSAVG: 40966500 47.2082 -1.66447 58.0021 -1.66447 -91.8745 5.96027 58.0021 5.96027 -9.18169 GPRESSAVG: 40966500 47.177 -3.87691 56.0838 -0.741979 -92.2169 5.99402 57.2144 5.10137 -7.76095 TIMING: 40966500 CPU: 359.81, 0.0086005/step Wall: 359.81, 0.0086005/step, 21.5813 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40966500 1791.3813 10339.1038 6889.7037 75.8560 -68037.3941 -412.3881 0.0000 0.0000 22015.0337 -27338.7037 311.1056 -49353.7373 -27158.0021 310.9285 112.8973 134.5944 310878.8149 -17.9493 -17.6003 LDB: ============= START OF LOAD BALANCING ============== 363.744 LDB: ============== END OF LOAD BALANCING =============== 363.744 LDB: =============== DONE WITH MIGRATION ================ 363.745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 364.08 LDB: Largest compute 140 load 0.038680 is 13.1% of average load 0.295550 LDB: Average compute 0.010124 is 3.4% of average load 0.295550 LDB: TIME 364.084 LOAD: AVG 0.29555 MAX 0.327533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.35 MB LDB: TIME 364.085 LOAD: AVG 0.29555 MAX 0.327533 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3688.35 MB LDB: TIME 364.09 LOAD: AVG 0.29555 MAX 0.311606 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.35 MB LDB: ============== END OF LOAD BALANCING =============== 364.092 LDB: =============== DONE WITH MIGRATION ================ 364.095 Info: useSync: 1 useProxySync: 0 PRESSURE: 40967000 -336.267 -67.3807 -61.3741 -67.3807 -393.492 8.5784 -61.3741 8.5784 665.439 GPRESSURE: 40967000 -113.632 15.3395 -228.052 -0.0300054 -420.278 49.8849 -153.585 56.1348 514.245 PRESSAVG: 40967000 56.1701 -22.5791 29.1115 -22.5791 -35.4373 59.1436 29.1115 59.1436 -45.3172 GPRESSAVG: 40967000 56.3478 -21.982 29.8193 -24.4225 -35.6039 57.8101 29.1778 58.2208 -44.7373 TIMING: 40967000 CPU: 364.062, 0.00850306/step Wall: 364.062, 0.00850306/step, 21.3356 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40967000 1828.0542 10342.5260 6867.9415 80.8547 -67861.5772 -668.5861 0.0000 0.0000 21903.7946 -27506.9923 309.5336 -49410.7869 -27331.9368 309.4720 -21.4401 -6.5552 311902.8544 -8.1948 -7.9978 PRESSURE: 40967500 184.369 119.597 -199.853 119.597 426.672 64.9531 -199.853 64.9531 184.753 GPRESSURE: 40967500 119.983 48.4544 -47.1007 282.251 505.544 82.1451 -160.147 106.207 198.148 PRESSAVG: 40967500 66.6442 -53.6525 75.2192 -53.6525 -135.771 -23.2562 75.2192 -23.2562 -5.82268 GPRESSAVG: 40967500 67.6448 -51.1484 76.9708 -52.4294 -136.276 -22.6247 73.3242 -21.6103 -7.55249 TIMING: 40967500 CPU: 368.386, 0.00864887/step Wall: 368.386, 0.00864887/step, 21.7003 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40967500 1793.6270 10390.8284 6883.7700 79.7009 -68104.4720 -351.6801 0.0000 0.0000 21982.7815 -27325.4443 310.6498 -49308.2258 -27159.8086 308.4491 265.2647 274.5581 312387.5848 -24.9832 -25.3945 PRESSURE: 40968000 58.442 -86.5332 227.25 -86.5332 689.795 505.259 227.25 505.259 30.0966 GPRESSURE: 40968000 117.151 37.7891 145.866 -139.181 706.912 395.021 169.39 613.907 71.236 PRESSAVG: 40968000 -4.24972 6.14044 17.6627 6.14044 30.3569 -7.60482 17.6627 -7.60482 15.2277 GPRESSAVG: 40968000 -5.50262 5.76638 14.8068 4.22365 30.6132 -7.17111 17.5173 -7.49073 14.6765 TIMING: 40968000 CPU: 372.731, 0.0086892/step Wall: 372.731, 0.0086892/step, 21.8002 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40968000 1869.0428 10416.8922 6882.7134 91.1051 -67763.5827 -802.9421 0.0000 0.0000 21906.6970 -27400.0743 309.5746 -49306.7713 -27221.3784 310.2153 259.4447 298.4329 310336.3252 13.7783 13.2624 LDB: ============= START OF LOAD BALANCING ============== 377.565 LDB: ============== END OF LOAD BALANCING =============== 377.565 LDB: =============== DONE WITH MIGRATION ================ 377.567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 377.928 LDB: Largest compute 952 load 0.039575 is 13.0% of average load 0.304672 LDB: Average compute 0.010181 is 3.3% of average load 0.304672 LDB: TIME 377.931 LOAD: AVG 0.304672 MAX 0.34134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.35 MB LDB: TIME 377.933 LOAD: AVG 0.304672 MAX 0.34134 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.35 MB LDB: TIME 377.939 LOAD: AVG 0.304672 MAX 0.32114 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.35 MB LDB: ============== END OF LOAD BALANCING =============== 377.942 LDB: =============== DONE WITH MIGRATION ================ 377.945 Info: useSync: 1 useProxySync: 0 PRESSURE: 40968500 -179.344 250.104 407.255 250.104 26.7985 460.721 407.255 460.721 60.0135 GPRESSURE: 40968500 -97.7644 195.888 355.203 73.2149 -78.6858 214.333 341.342 342.662 125.854 PRESSAVG: 40968500 12.6732 -0.586054 30.8385 -0.586054 22.223 12.3275 30.8385 12.3275 3.25142 GPRESSAVG: 40968500 11.2659 -1.86753 30.3141 1.96094 21.8693 12.3233 31.1364 12.4547 4.21459 TIMING: 40968500 CPU: 377.078, 0.00869471/step Wall: 377.078, 0.00869471/step, 21.8129 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40968500 1856.6008 10366.9612 6920.1879 83.3194 -67845.8917 -476.4010 0.0000 0.0000 22052.8835 -27042.3399 311.6404 -49095.2234 -26868.5309 311.3626 -30.8442 -16.8655 311208.4282 12.7159 12.4499 PRESSURE: 40969000 -396.802 -161.572 272.436 -161.572 -698.501 -10.4255 272.436 -10.4255 -587.127 GPRESSURE: 40969000 -328.39 -127.062 253.86 -163.152 -683.574 -14.6689 91.5588 107.811 -564.977 PRESSAVG: 40969000 -7.2193 55.4573 56.814 55.4573 -1.37965 -9.92654 56.814 -9.92654 20.8431 GPRESSAVG: 40969000 -7.43183 55.0149 57.6512 55.038 -0.393573 -13.7894 57.4765 -8.26163 19.792 TIMING: 40969000 CPU: 381.379, 0.00860225/step Wall: 381.379, 0.00860225/step, 21.5797 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40969000 1863.2534 10287.4120 6887.6980 81.8081 -67804.4199 -703.9954 0.0000 0.0000 21877.0652 -27511.1785 309.1559 -49388.2438 -27331.8511 310.8399 -560.8101 -525.6470 309965.3961 4.0814 3.9889 PRESSURE: 40969500 -99.706 -86.3748 124.582 -86.3748 -204.173 -89.1308 124.582 -89.1308 -104.544 GPRESSURE: 40969500 -80.9079 -99.9514 214.076 -70.3666 -214.769 -57.4016 254.7 139.015 -122.189 PRESSAVG: 40969500 -1.09968 28.51 -15.5179 28.51 -28.1561 49.7854 -15.5179 49.7854 13.3965 GPRESSAVG: 40969500 -1.82779 28.0232 -15.9136 30.0147 -28.3808 50.9472 -15.0808 48.3889 13.6958 TIMING: 40969500 CPU: 385.684, 0.00860954/step Wall: 385.684, 0.00860954/step, 21.5968 hours remaining, 3688.347656 MB of memory in use. ENERGY: 40969500 1912.9480 10393.7829 6794.0973 79.4015 -67649.5263 -765.8527 0.0000 0.0000 21850.8117 -27384.3375 308.7849 -49235.1492 -27215.4188 310.0347 -136.1411 -139.2887 310638.3062 -5.2864 -5.5042 LDB: ============= START OF LOAD BALANCING ============== 391.353 LDB: ============== END OF LOAD BALANCING =============== 391.353 LDB: =============== DONE WITH MIGRATION ================ 391.355 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 391.694 LDB: Largest compute 2954 load 0.039083 is 13.2% of average load 0.295417 LDB: Average compute 0.010149 is 3.4% of average load 0.295417 LDB: TIME 391.696 LOAD: AVG 0.295417 MAX 0.333176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.35 MB LDB: TIME 391.699 LOAD: AVG 0.295417 MAX 0.333176 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.35 MB LDB: TIME 391.703 LOAD: AVG 0.295417 MAX 0.311143 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3688.35 MB LDB: ============== END OF LOAD BALANCING =============== 391.706 LDB: =============== DONE WITH MIGRATION ================ 391.708 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40970000 WRITING COORDINATES TO RESTART FILE AT STEP 40970000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40970000) takes 0.004 seconds, 3700.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40970000 77.1427 113.253 -208.92 113.253 -230.185 238.187 -208.92 238.187 -84.8178 GPRESSURE: 40970000 55.4509 43.8205 -244.542 26.2073 -242.978 146.308 -94.2897 266.941 -47.0574 PRESSAVG: 40970000 2.42816 8.54388 9.73873 8.54388 -0.781803 31.8565 9.73873 31.8565 -11.0106 GPRESSAVG: 40970000 1.16977 7.62558 12.2528 8.83355 -1.10142 32.0227 9.19693 31.0835 -10.1899 TIMING: 40970000 CPU: 390.012, 0.00865513/step Wall: 390.012, 0.00865513/step, 21.71 hours remaining, 3700.347656 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: 40970000 1869.2104 10346.9913 6804.5529 70.6052 -67844.5971 -644.4100 0.0000 0.0000 21886.5715 -27511.0759 309.2902 -49397.6474 -27339.6852 309.9806 -79.2865 -78.1948 310118.0073 -3.1214 -3.3738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40970000 PRESSURE: 40970500 60.269 -91.8123 -497.43 -91.8123 220.49 345.744 -497.43 345.744 565.207 GPRESSURE: 40970500 309.378 -108.585 -582.065 -27.4804 -31.4224 323.085 -349.223 137.199 618.357 PRESSAVG: 40970500 65.5697 18.3499 -20.5948 18.3499 -16.0548 -66.5405 -20.5948 -66.5405 -5.11477 GPRESSAVG: 40970500 65.5552 17.5531 -21.7473 18.5734 -16.4342 -66.4246 -20.784 -62.5835 -3.48191 TIMING: 40970500 CPU: 394.328, 0.00863352/step Wall: 394.328, 0.00863351/step, 21.6545 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40970500 1770.3456 10411.4946 6843.7734 80.2346 -67719.7460 -663.2783 0.0000 0.0000 22009.5537 -27267.6223 311.0281 -49277.1760 -27093.0373 309.2700 281.9886 298.7709 310077.9596 14.8000 15.2130 PRESSURE: 40971000 225.876 -193.587 -68.9448 -193.587 -70.8864 -251.363 -68.9448 -251.363 -706.058 GPRESSURE: 40971000 182.145 -46.7444 -28.8413 -284.446 -10.0646 -438.608 41.4446 104.95 -634.982 PRESSAVG: 40971000 47.5 55.577 -6.00945 55.577 -60.2747 -15.8236 -6.00945 -15.8236 -10.5311 GPRESSAVG: 40971000 45.894 59.8655 -4.42077 55.5285 -61.257 -15.9045 -6.4996 -15.1006 -12.0511 TIMING: 40971000 CPU: 398.639, 0.00862129/step Wall: 398.639, 0.00862129/step, 21.6227 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40971000 1838.9400 10386.5711 6838.0673 81.6679 -67724.5336 -635.5751 0.0000 0.0000 22054.3370 -27160.5255 311.6610 -49214.8625 -26986.2468 311.0161 -183.6894 -154.3008 311421.1172 -7.7686 -9.1380 PRESSURE: 40971500 -436.902 5.5714 -177.145 5.5714 -469.414 -61.1756 -177.145 -61.1756 -672.896 GPRESSURE: 40971500 -415.132 -25.7199 -215.517 143.137 -329.06 -119.145 -366.787 -66.6342 -740.186 PRESSAVG: 40971500 65.5564 -13.8503 -7.58908 -13.8503 -57.3452 33.6721 -7.58908 33.6721 -16.6047 GPRESSAVG: 40971500 65.461 -15.1599 -9.32086 -14.1659 -56.9623 31.7952 -7.13379 33.991 -15.1065 TIMING: 40971500 CPU: 402.947, 0.00861541/step Wall: 402.947, 0.00861541/step, 21.6067 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40971500 1911.0259 10417.8307 6885.6644 80.4317 -67699.7852 -758.9052 0.0000 0.0000 22044.3976 -27119.3402 311.5205 -49163.7378 -26950.1106 311.4340 -526.4037 -494.7928 310678.8498 -2.7978 -2.2026 LDB: ============= START OF LOAD BALANCING ============== 405.181 LDB: ============== END OF LOAD BALANCING =============== 405.181 LDB: =============== DONE WITH MIGRATION ================ 405.183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 405.527 LDB: Largest compute 1400 load 0.036843 is 12.3% of average load 0.299757 LDB: Average compute 0.010208 is 3.4% of average load 0.299757 LDB: TIME 405.531 LOAD: AVG 0.299757 MAX 0.323936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.35 MB LDB: TIME 405.533 LOAD: AVG 0.299757 MAX 0.323936 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.35 MB LDB: TIME 405.537 LOAD: AVG 0.299757 MAX 0.316191 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.35 MB LDB: ============== END OF LOAD BALANCING =============== 405.54 LDB: =============== DONE WITH MIGRATION ================ 405.543 Info: useSync: 1 useProxySync: 0 PRESSURE: 40972000 67.0555 315.918 83.077 315.918 -68.1981 -242.469 83.077 -242.469 -236.668 GPRESSURE: 40972000 87.8074 42.4747 343.474 178.782 -155.568 -185.67 -63.9225 -472.604 -136.005 PRESSAVG: 40972000 65.3396 -14.46 -51.2864 -14.46 -84.8472 17.0278 -51.2864 17.0278 1.33448 GPRESSAVG: 40972000 64.3647 -16.6229 -49.1933 -12.1355 -86.9205 18.6993 -52.5505 14.4066 1.92882 TIMING: 40972000 CPU: 407.293, 0.0086915/step Wall: 407.293, 0.0086915/step, 21.7963 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40972000 1865.9131 10456.3658 6907.9825 77.4952 -67902.4365 -544.0852 0.0000 0.0000 22092.0540 -27046.7111 312.1940 -49138.7651 -26882.7407 311.7468 -79.2703 -67.9220 311277.0065 -6.0577 -6.8757 PRESSURE: 40972500 -264.528 -445.889 -29.5465 -445.889 -451.599 -111.187 -29.5465 -111.187 -918.973 GPRESSURE: 40972500 -276.968 -388.861 -42.3201 -340.966 -465.727 -182.603 64.0293 -351.995 -850.505 PRESSAVG: 40972500 90.5171 -31.0962 -108.13 -31.0962 -95.9948 -9.18167 -108.13 -9.18167 -22.6426 GPRESSAVG: 40972500 89.7869 -29.2813 -108.076 -33.7659 -97.4254 -9.49057 -109.998 -8.66943 -23.22 TIMING: 40972500 CPU: 411.637, 0.00868839/step Wall: 411.637, 0.00868839/step, 21.7873 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40972500 1912.4446 10389.8925 6860.0963 85.1302 -67597.9574 -667.4794 0.0000 0.0000 22115.4185 -26902.4546 312.5241 -49017.8731 -26724.4046 312.3011 -545.0333 -531.0665 312803.4732 -9.3734 -10.2862 PRESSURE: 40973000 265.749 -43.1198 -242.194 -43.1198 -247.863 211.095 -242.194 211.095 -406.935 GPRESSURE: 40973000 342.241 90.6373 -296.888 -177.947 -314.353 251.348 -285.038 -56.0574 -414.334 PRESSAVG: 40973000 60.4272 -0.296944 -15.8597 -0.296944 -14.0874 -2.26607 -15.8597 -2.26607 21.36 GPRESSAVG: 40973000 60.678 -1.86641 -17.1186 0.164063 -15.0497 -1.98188 -13.3106 -4.47818 21.107 TIMING: 40973000 CPU: 415.925, 0.00857681/step Wall: 415.925, 0.00857681/step, 21.5063 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40973000 1818.9974 10491.1137 6892.8593 89.8210 -67881.2206 -531.9783 0.0000 0.0000 21982.9234 -27137.4841 310.6518 -49120.4075 -26969.6544 311.3757 -129.6831 -128.8154 311829.6100 22.5666 22.2451 LDB: ============= START OF LOAD BALANCING ============== 419 LDB: ============== END OF LOAD BALANCING =============== 419.001 LDB: =============== DONE WITH MIGRATION ================ 419.002 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 419.343 LDB: Largest compute 138 load 0.038110 is 12.8% of average load 0.297093 LDB: Average compute 0.010166 is 3.4% of average load 0.297093 LDB: TIME 419.345 LOAD: AVG 0.297093 MAX 0.331235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.35 MB LDB: TIME 419.348 LOAD: AVG 0.297093 MAX 0.331235 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.35 MB LDB: TIME 419.351 LOAD: AVG 0.297093 MAX 0.313355 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.35 MB LDB: ============== END OF LOAD BALANCING =============== 419.354 LDB: =============== DONE WITH MIGRATION ================ 419.356 Info: useSync: 1 useProxySync: 0 PRESSURE: 40973500 -495.459 434.263 240.822 434.263 -521.488 -124.062 240.822 -124.062 -894.33 GPRESSURE: 40973500 -569.75 442.792 336.984 475.176 -482.252 -4.98538 111.239 84.7858 -778.273 PRESSAVG: 40973500 77.0426 20.2008 -32.301 20.2008 -34.6787 7.76342 -32.301 7.76342 -7.27325 GPRESSAVG: 40973500 77.2529 21.743 -33.8042 21.4395 -32.9851 7.29981 -32.283 7.11314 -8.33423 TIMING: 40973500 CPU: 420.241, 0.00863276/step Wall: 420.241, 0.00863276/step, 21.6454 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40973500 1876.9155 10391.4402 6825.0210 83.5053 -67618.8690 -712.7186 0.0000 0.0000 22109.6226 -27045.0830 312.4422 -49154.7057 -26875.0514 310.6602 -637.0923 -610.0917 312714.8058 11.6969 11.9778 PRESSURE: 40974000 -21.8582 -102.081 -137.693 -102.081 59.1887 276.866 -137.693 276.866 217.973 GPRESSURE: 40974000 47.2807 -234.414 19.8411 58.1005 -62.4653 309.657 -48.8364 201.394 329.839 PRESSAVG: 40974000 56.0581 -26.7456 81.6332 -26.7456 -39.1113 22.5241 81.6332 22.5241 11.2772 GPRESSAVG: 40974000 55.1266 -27.5396 82.8285 -25.2143 -40.8899 21.5065 80.6354 22.2319 13.0304 TIMING: 40974000 CPU: 424.568, 0.0086533/step Wall: 424.568, 0.0086533/step, 21.6957 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40974000 1886.5702 10411.9337 6845.4196 89.3707 -67723.2656 -494.3077 0.0000 0.0000 21964.7510 -27019.5282 310.3950 -48984.2792 -26846.7408 311.2424 85.1012 104.8848 310790.5122 9.4080 9.0890 PRESSURE: 40974500 -276.937 -19.522 452.647 -19.522 113.222 446.004 452.647 446.004 22.7928 GPRESSURE: 40974500 -97.1677 2.27879 444.667 -118.764 -12.2314 544.352 203.941 355.476 -57.1585 PRESSAVG: 40974500 48.1793 8.34215 32.6656 8.34215 -101.165 -15.1297 32.6656 -15.1297 47.9763 GPRESSAVG: 40974500 46.8492 9.53029 31.6451 8.06881 -99.4726 -13.6331 32.1679 -14.4556 46.9744 TIMING: 40974500 CPU: 428.882, 0.00862827/step Wall: 428.882, 0.00862827/step, 21.6318 hours remaining, 3700.347656 MB of memory in use. ENERGY: 40974500 1883.1855 10198.6110 6793.7422 86.3059 -67484.3874 -719.1825 0.0000 0.0000 22025.0034 -27216.7218 311.2464 -49241.7252 -27032.4806 310.5916 -46.9742 -55.5192 310429.3114 -1.6699 -1.8830 LDB: ============= START OF LOAD BALANCING ============== 432.852 LDB: ============== END OF LOAD BALANCING =============== 432.852 LDB: =============== DONE WITH MIGRATION ================ 432.853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 433.205 LDB: Largest compute 1268 load 0.037017 is 12.3% of average load 0.301247 LDB: Average compute 0.010170 is 3.4% of average load 0.301247 LDB: TIME 433.209 LOAD: AVG 0.301247 MAX 0.331513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.35 MB LDB: TIME 433.211 LOAD: AVG 0.301247 MAX 0.331513 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.35 MB LDB: TIME 433.215 LOAD: AVG 0.301247 MAX 0.317763 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.35 MB LDB: ============== END OF LOAD BALANCING =============== 433.217 LDB: =============== DONE WITH MIGRATION ================ 433.22 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40975000 WRITING COORDINATES TO RESTART FILE AT STEP 40975000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40975000) takes 0.004 seconds, 3706.480 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40975000 -268.591 259.703 300.469 259.703 169.631 -6.90058 300.469 -6.90058 1230.5 GPRESSURE: 40975000 -164.864 262.022 345.753 88.4539 210.365 114.008 183.203 87.0324 1099.84 PRESSAVG: 40975000 7.65116 42.5606 18.6323 42.5606 -1.6733 49.5156 18.6323 49.5156 10.6726 GPRESSAVG: 40975000 5.18551 41.9327 17.9727 41.6161 -3.04968 49.2737 17.6549 51.1852 10.9548 TIMING: 40975000 CPU: 433.22, 0.0086763/step Wall: 433.22, 0.0086763/step, 21.751 hours remaining, 3706.480469 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: 40975000 1842.7457 10238.9999 6820.6875 83.6247 -67979.2719 -569.7757 0.0000 0.0000 21846.8471 -27716.1426 308.7288 -49562.9897 -27547.7563 309.3095 377.1794 381.7809 309906.4583 5.5501 4.3635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40975000 PRESSURE: 40975500 213.176 259.446 -310.201 259.446 377.1 44.2279 -310.201 44.2279 651.706 GPRESSURE: 40975500 175.63 249.156 -403.795 313.948 412.861 63.3017 -197.659 299.863 669.127 PRESSAVG: 40975500 6.58063 10.2024 -53.9966 10.2024 11.2384 -26.1658 -53.9966 -26.1658 -4.98198 GPRESSAVG: 40975500 4.85706 9.4136 -56.1824 8.91454 11.5465 -25.0463 -53.6779 -27.264 -6.29708 TIMING: 40975500 CPU: 437.525, 0.00860898/step Wall: 437.525, 0.00860899/step, 21.5811 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40975500 1856.9784 10294.4728 6866.9191 71.7039 -67648.0824 -583.5740 0.0000 0.0000 21717.2022 -27424.3800 306.8968 -49141.5822 -27248.4842 308.4679 413.9942 419.2063 311179.1075 4.2790 3.3688 PRESSURE: 40976000 -74.2877 -322.197 -156.509 -322.197 202.801 -273.445 -156.509 -273.445 676.752 GPRESSURE: 40976000 107.926 -87.3438 25.2189 -257.719 136.932 -308.435 -187.792 10.6344 640.792 PRESSAVG: 40976000 -22.7075 -6.95827 38.1078 -6.95827 58.6519 21.5891 38.1078 21.5891 35.3792 GPRESSAVG: 40976000 -22.8066 -4.80021 38.4225 -6.64058 60.5471 20.3476 37.4502 22.1799 34.6851 TIMING: 40976000 CPU: 441.794, 0.00853841/step Wall: 441.794, 0.00853841/step, 21.4029 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40976000 1873.8766 10352.3406 6833.1822 76.5720 -67773.1089 -615.5341 0.0000 0.0000 22014.0308 -27238.6407 311.0914 -49252.6715 -27069.4982 310.3106 268.4218 295.2166 310341.1799 23.7746 24.1419 LDB: ============= START OF LOAD BALANCING ============== 446.652 LDB: ============== END OF LOAD BALANCING =============== 446.652 LDB: =============== DONE WITH MIGRATION ================ 446.653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 447.012 LDB: Largest compute 1378 load 0.038745 is 12.7% of average load 0.306112 LDB: Average compute 0.010247 is 3.3% of average load 0.306112 LDB: TIME 447.015 LOAD: AVG 0.306112 MAX 0.333863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.48 MB LDB: TIME 447.017 LOAD: AVG 0.306112 MAX 0.333863 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: TIME 447.023 LOAD: AVG 0.306112 MAX 0.322623 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: ============== END OF LOAD BALANCING =============== 447.027 LDB: =============== DONE WITH MIGRATION ================ 447.029 Info: useSync: 1 useProxySync: 0 PRESSURE: 40976500 -213.106 242.467 -404.262 242.467 -598.741 475.976 -404.262 475.976 -349.675 GPRESSURE: 40976500 -175.966 425.264 -418.744 171.138 -360.419 422.361 -528.873 152.324 -515.002 PRESSAVG: 40976500 37.676 56.8324 27.7276 56.8324 -96.759 -4.21891 27.7276 -4.21891 -17.3635 GPRESSAVG: 40976500 37.9166 58.9158 28.5983 56.7799 -97.765 -1.85654 26.0946 -4.02154 -17.6584 TIMING: 40976500 CPU: 446.163, 0.00873853/step Wall: 446.163, 0.00873853/step, 21.9034 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40976500 1839.3149 10367.0150 6826.5955 81.7590 -67588.1410 -792.8832 0.0000 0.0000 21885.9781 -27380.3617 309.2818 -49266.3398 -27211.5616 310.5165 -387.1742 -350.4624 310350.5019 -25.4822 -25.8356 PRESSURE: 40977000 682.981 21.3638 -399.514 21.3638 446.101 -416.447 -399.514 -416.447 262.794 GPRESSURE: 40977000 779.691 86.2824 -491.128 -108.762 354.505 -407.383 -433.007 -444.899 330.895 PRESSAVG: 40977000 88.3935 35.2147 20.9556 35.2147 -77.6508 -12.9442 20.9556 -12.9442 -42.1107 GPRESSAVG: 40977000 92.3497 32.8068 19.9087 35.9349 -79.6007 -10.8074 23.9188 -13.131 -42.2745 TIMING: 40977000 CPU: 450.471, 0.00861446/step Wall: 450.471, 0.00861446/step, 21.5912 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40977000 1822.4651 10427.0206 6859.8514 78.7417 -67683.2975 -902.8239 0.0000 0.0000 21873.6370 -27524.4056 309.1074 -49398.0426 -27352.0878 308.7895 463.9584 488.3638 309817.8426 -10.4560 -9.8418 PRESSURE: 40977500 277.637 -201.097 20.0281 -201.097 181.28 -233.538 20.0281 -233.538 271.51 GPRESSURE: 40977500 378.946 -76.6066 -175.841 -203.255 145.224 -170.167 201.77 -1.78878 256.763 PRESSAVG: 40977500 4.02832 3.20936 28.4525 3.20936 -17.6585 -13.9581 28.4525 -13.9581 35.408 GPRESSAVG: 40977500 2.67505 3.70647 30.1423 3.09882 -19.2996 -14.2775 26.3804 -13.7152 34.7139 TIMING: 40977500 CPU: 454.777, 0.00861269/step Wall: 454.777, 0.00861269/step, 21.5856 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40977500 1919.6916 10392.2134 6850.5088 80.3643 -67905.8400 -494.4131 0.0000 0.0000 21967.6088 -27189.8663 310.4354 -49157.4751 -27023.7361 309.5760 243.4758 260.3111 310607.2047 7.2593 6.0298 LDB: ============= START OF LOAD BALANCING ============== 460.437 LDB: ============== END OF LOAD BALANCING =============== 460.437 LDB: =============== DONE WITH MIGRATION ================ 460.439 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 460.795 LDB: Largest compute 952 load 0.039675 is 13.0% of average load 0.304296 LDB: Average compute 0.010209 is 3.4% of average load 0.304296 LDB: TIME 460.797 LOAD: AVG 0.304296 MAX 0.334894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.48 MB LDB: TIME 460.8 LOAD: AVG 0.304296 MAX 0.334894 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: TIME 460.804 LOAD: AVG 0.304296 MAX 0.320922 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: ============== END OF LOAD BALANCING =============== 460.807 LDB: =============== DONE WITH MIGRATION ================ 460.809 Info: useSync: 1 useProxySync: 0 PRESSURE: 40978000 533.759 246.846 -318.599 246.846 -409.962 45.8678 -318.599 45.8678 413.565 GPRESSURE: 40978000 229.493 284.179 -264.727 131.082 -244.502 192.348 -200.641 -7.88406 551.54 PRESSAVG: 40978000 11.6656 -14.6142 39.4283 -14.6142 -22.3193 -9.20713 39.4283 -9.20713 -3.13276 GPRESSAVG: 40978000 11.9932 -16.416 39.7637 -13.742 -21.6999 -8.974 37.6947 -11.5753 -4.33815 TIMING: 40978000 CPU: 459.083, 0.00861168/step Wall: 459.083, 0.00861168/step, 21.5818 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40978000 1849.2563 10365.5253 6845.1293 92.3179 -67540.1988 -702.0232 0.0000 0.0000 21928.4092 -27161.5839 309.8814 -49089.9931 -26991.6018 310.0848 179.1207 178.8438 311236.2255 -4.5955 -4.6816 PRESSURE: 40978500 -516.379 293.006 -308.424 293.006 179.57 133.828 -308.424 133.828 -22.1955 GPRESSURE: 40978500 -541.771 302.653 -407.057 152.941 191.943 95.4384 -157.242 95.5193 70.3939 PRESSAVG: 40978500 -11.9282 -49.2403 -35.2382 -49.2403 42.7787 -20.998 -35.2382 -20.998 14.908 GPRESSAVG: 40978500 -11.3088 -48.0838 -36.1654 -48.8181 41.843 -22.3284 -34.2837 -23.4251 14.6275 TIMING: 40978500 CPU: 463.42, 0.00867412/step Wall: 463.42, 0.00867412/step, 21.7371 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40978500 1887.2304 10403.7648 6890.5036 76.3071 -67726.9268 -694.2399 0.0000 0.0000 21973.4597 -27189.9012 310.5181 -49163.3608 -27020.9976 310.6135 -119.6682 -93.1447 309325.9106 15.2528 15.0539 PRESSURE: 40979000 -35.0533 262.204 172.107 262.204 140.769 -72.7742 172.107 -72.7742 -77.1167 GPRESSURE: 40979000 33.6625 354.708 174.159 247.75 70.5359 -65.6169 57.2029 -27.9885 -12.6079 PRESSAVG: 40979000 -49.934 -27.9366 11.2208 -27.9366 48.961 -58.3988 11.2208 -58.3988 -19.2773 GPRESSAVG: 40979000 -51.6691 -27.9962 10.7104 -29.8021 47.2002 -59.8391 10.4528 -56.2752 -19.5959 TIMING: 40979000 CPU: 467.715, 0.00859024/step Wall: 467.715, 0.00859024/step, 21.5257 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40979000 1888.1791 10352.6444 6851.6433 87.1114 -67652.7653 -621.3214 0.0000 0.0000 21851.9263 -27242.5822 308.8006 -49094.5085 -27067.0787 310.1233 9.5330 30.5301 311624.4662 -6.7501 -8.0216 PRESSURE: 40979500 -755.06 -154.925 -190.049 -154.925 107.282 173.673 -190.049 173.673 -659.458 GPRESSURE: 40979500 -707.112 -35.4964 -227.447 -399.976 0.242102 87.1071 -280.105 53.2492 -576.238 PRESSAVG: 40979500 -18.6919 4.19896 25.01 4.19896 34.8165 14.7997 25.01 14.7997 17.1042 GPRESSAVG: 40979500 -16.8844 4.21298 23.4882 4.89104 34.7171 14.3555 24.0153 15.0748 17.3816 TIMING: 40979500 CPU: 472.037, 0.00864461/step Wall: 472.037, 0.00864461/step, 21.6608 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40979500 1856.5229 10355.5506 6863.7491 84.8112 -67867.6433 -706.1081 0.0000 0.0000 22007.4307 -27405.6869 310.9981 -49413.1176 -27239.4964 310.2899 -435.7453 -427.7026 310468.1992 11.0763 11.7381 LDB: ============= START OF LOAD BALANCING ============== 474.273 LDB: ============== END OF LOAD BALANCING =============== 474.273 LDB: =============== DONE WITH MIGRATION ================ 474.275 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 474.618 LDB: Largest compute 952 load 0.037845 is 12.7% of average load 0.297098 LDB: Average compute 0.010192 is 3.4% of average load 0.297098 LDB: TIME 474.62 LOAD: AVG 0.297098 MAX 0.328841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.48 MB LDB: TIME 474.623 LOAD: AVG 0.297098 MAX 0.328841 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: TIME 474.627 LOAD: AVG 0.297098 MAX 0.313051 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: ============== END OF LOAD BALANCING =============== 474.629 LDB: =============== DONE WITH MIGRATION ================ 474.632 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40980000 WRITING COORDINATES TO RESTART FILE AT STEP 40980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40980000 -57.1753 275.836 266.193 275.836 -93.4972 73.1234 266.193 73.1234 -524.643 GPRESSURE: 40980000 -22.3037 253.596 260.946 365.153 -80.4511 26.0624 305.664 2.72325 -523.416 PRESSAVG: 40980000 -67.0602 43.6507 -7.98912 43.6507 41.9669 22.6611 -7.98912 22.6611 4.3648 GPRESSAVG: 40980000 -65.1288 42.5808 -9.80304 45.5161 41.6588 23.9982 -9.87822 22.0672 3.78323 TIMING: 40980000 CPU: 476.367, 0.00865906/step Wall: 476.367, 0.00865906/step, 21.6957 hours remaining, 3706.480469 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: 40980000 1831.3320 10397.8072 6900.2022 90.0192 -67710.0462 -836.6760 0.0000 0.0000 22023.5621 -27303.7995 311.2261 -49327.3616 -27128.9437 310.1147 -225.1051 -208.7237 309969.9036 -6.9095 -6.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40980000 PRESSURE: 40980500 -306.708 123.583 -20.2273 123.583 242.938 -252.274 -20.2273 -252.274 307.699 GPRESSURE: 40980500 -244.811 200.267 -12.9163 206.176 227.308 -249.246 41.1646 -323.279 311.118 PRESSAVG: 40980500 -7.93895 20.5128 1.54373 20.5128 52.7922 -40.3192 1.54374 -40.3192 23.3473 GPRESSAVG: 40980500 -7.61671 21.6443 1.56278 20.5378 51.468 -38.4667 1.6893 -38.3986 24.1091 TIMING: 40980500 CPU: 480.712, 0.00868996/step Wall: 480.712, 0.00868996/step, 21.772 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40980500 1836.3922 10421.6346 6862.9202 78.4112 -67825.1661 -667.1642 0.0000 0.0000 21996.9287 -27296.0433 310.8497 -49292.9721 -27128.0318 310.4795 81.3097 97.8716 309838.9420 22.7335 22.6535 PRESSURE: 40981000 305.178 -104.654 -93.2386 -104.654 -214.099 -73.8114 -93.2386 -73.8114 220.48 GPRESSURE: 40981000 358.227 -44.5893 -102.373 -40.046 -259.58 -178.671 -48.2492 -33.2653 208.384 PRESSAVG: 40981000 27.577 3.67863 -38.0367 3.67863 -51.6595 -31.6898 -38.0367 -31.6898 15.716 GPRESSAVG: 40981000 28.4792 1.48182 -38.5251 3.70973 -50.3176 -32.968 -38.7353 -32.6679 14.9232 TIMING: 40981000 CPU: 485, 0.00857693/step Wall: 485, 0.00857693/step, 21.4876 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40981000 1882.5972 10332.2247 6874.6054 89.3718 -67751.9537 -573.2067 0.0000 0.0000 22049.2416 -27097.1197 311.5890 -49146.3613 -26926.6177 310.8261 103.8530 102.3435 310578.2579 -2.7888 -2.3051 LDB: ============= START OF LOAD BALANCING ============== 488.106 LDB: ============== END OF LOAD BALANCING =============== 488.106 LDB: =============== DONE WITH MIGRATION ================ 488.107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 488.457 LDB: Largest compute 952 load 0.039236 is 13.1% of average load 0.300642 LDB: Average compute 0.010178 is 3.4% of average load 0.300642 LDB: TIME 488.46 LOAD: AVG 0.300642 MAX 0.330504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.48 MB LDB: TIME 488.463 LOAD: AVG 0.300642 MAX 0.330504 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: TIME 488.465 LOAD: AVG 0.300642 MAX 0.316942 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: ============== END OF LOAD BALANCING =============== 488.468 LDB: =============== DONE WITH MIGRATION ================ 488.471 Info: useSync: 1 useProxySync: 0 PRESSURE: 40981500 -336.082 618.756 202.541 618.756 20.625 94.6914 202.541 94.6914 -555.49 GPRESSURE: 40981500 -325.129 680.786 260.162 366.767 -72.4647 -120.694 122.055 66.6194 -437.507 PRESSAVG: 40981500 84.4461 7.19707 19.8968 7.19707 -94.718 -30.2173 19.8968 -30.2173 -12.129 GPRESSAVG: 40981500 83.9819 7.84149 20.1679 6.21774 -93.06 -30.751 20.523 -27.72 -12.2479 TIMING: 40981500 CPU: 489.309, 0.00861718/step Wall: 489.309, 0.00861718/step, 21.5872 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40981500 1865.6889 10395.1667 6853.0689 82.3213 -68064.5812 -484.8187 0.0000 0.0000 21922.6681 -27430.4860 309.8003 -49353.1541 -27260.1047 310.0213 -290.3156 -278.3670 310744.0836 -7.4670 -7.1087 PRESSURE: 40982000 239.831 310.849 20.0619 310.849 -301.393 -83.625 20.0619 -83.625 287.459 GPRESSURE: 40982000 188.832 373.364 174.91 393.843 -239.505 -125.114 -125.122 -89.5231 320.445 PRESSAVG: 40982000 76.4629 -2.55877 -59.5929 -2.55877 -123.506 -28.1285 -59.5929 -28.1285 26.1002 GPRESSAVG: 40982000 76.3381 -3.79669 -59.1395 -4.11724 -123.454 -27.9652 -60.1115 -28.5941 24.6264 TIMING: 40982000 CPU: 493.556, 0.00849344/step Wall: 493.556, 0.00849344/step, 21.2761 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40982000 1866.0101 10367.7850 6832.6317 84.1576 -67487.8122 -734.2270 0.0000 0.0000 22083.0267 -26988.4280 312.0664 -49071.4546 -26834.0090 310.1853 75.2990 89.9237 310330.3918 -6.9808 -7.4966 PRESSURE: 40982500 29.9737 -158.323 -184.11 -158.323 95.6632 52.105 -184.11 52.105 166.415 GPRESSURE: 40982500 71.8493 -182.345 -128.15 -172.055 63.8133 -77.3899 -287.38 -79.3539 273.614 PRESSAVG: 40982500 87.3946 8.62407 -2.29171 8.62407 -100.833 -16.8566 -2.29171 -16.8566 12.888 GPRESSAVG: 40982500 86.5743 8.05385 -1.28133 8.26504 -101.921 -17.1793 0.0981786 -16.7117 13.7785 TIMING: 40982500 CPU: 497.879, 0.00864636/step Wall: 497.879, 0.00864636/step, 21.6579 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40982500 1869.1308 10413.4412 6858.9534 85.6933 -67750.0643 -637.9367 0.0000 0.0000 21908.1609 -27252.6215 309.5953 -49160.7824 -27080.5475 310.9911 97.3506 136.4257 310274.7460 -0.1835 -0.5228 LDB: ============= START OF LOAD BALANCING ============== 501.833 LDB: ============== END OF LOAD BALANCING =============== 501.833 LDB: =============== DONE WITH MIGRATION ================ 501.835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 502.182 LDB: Largest compute 2951 load 0.037447 is 12.4% of average load 0.301376 LDB: Average compute 0.010189 is 3.4% of average load 0.301376 LDB: TIME 502.184 LOAD: AVG 0.301376 MAX 0.328735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.48 MB LDB: TIME 502.187 LOAD: AVG 0.301376 MAX 0.328735 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.48 MB LDB: TIME 502.189 LOAD: AVG 0.301376 MAX 0.31756 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.48 MB LDB: ============== END OF LOAD BALANCING =============== 502.192 LDB: =============== DONE WITH MIGRATION ================ 502.195 Info: useSync: 1 useProxySync: 0 PRESSURE: 40983000 251.891 -117.488 109.534 -117.488 -579.969 96.2414 109.534 96.2414 -558.608 GPRESSURE: 40983000 190.75 -189.54 203.282 -300.294 -506.494 -4.96688 -135.671 97.2737 -553.619 PRESSAVG: 40983000 130.632 32.0742 7.1284 32.0742 -120.323 10.0076 7.1284 10.0076 1.14305 GPRESSAVG: 40983000 132.2 29.3309 7.28029 31.394 -121.23 11.3327 7.59806 10.8478 1.49087 TIMING: 40983000 CPU: 502.218, 0.00867797/step Wall: 502.218, 0.00867798/step, 21.7359 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40983000 1860.9080 10345.0950 6885.9711 76.9284 -67699.5032 -802.0074 0.0000 0.0000 21883.4592 -27449.1490 309.2462 -49332.6082 -27275.2281 310.1662 -295.5619 -289.7878 310280.1434 3.8173 4.1535 PRESSURE: 40983500 256.341 173.827 -150.079 173.827 -163.434 101.682 -150.079 101.682 -393.766 GPRESSURE: 40983500 307.544 230.38 -29.5954 337.147 -186.132 89.4977 -176.267 129.345 -358.475 PRESSAVG: 40983500 50.8667 28.3425 27.2903 28.3425 -66.4798 19.292 27.2903 19.292 7.13428 GPRESSAVG: 40983500 52.5333 29.9219 27.1327 28.1568 -68.9465 20.1722 27.5241 18.6105 6.48406 TIMING: 40983500 CPU: 506.556, 0.00867699/step Wall: 506.556, 0.00867699/step, 21.7322 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40983500 1850.2939 10386.9552 6901.9614 82.5454 -67723.2903 -682.4538 0.0000 0.0000 21777.6623 -27406.3258 307.7511 -49183.9881 -27236.6330 309.2508 -100.2863 -79.0208 310450.5617 -2.8263 -3.3097 PRESSURE: 40984000 -699.023 -59.9247 -263.972 -59.9247 228.89 -131.405 -263.972 -131.405 -289.973 GPRESSURE: 40984000 -574.704 -113.906 -278.028 46.5896 208.255 -174.555 -343.919 -63.0199 -395.509 PRESSAVG: 40984000 -26.0769 49.9645 49.8815 49.9645 19.818 20.6911 49.8815 20.6911 11.191 GPRESSAVG: 40984000 -26.9192 50.0174 46.2578 49.5676 19.9803 20.3493 49.2201 20.9958 10.0837 TIMING: 40984000 CPU: 510.901, 0.00868994/step Wall: 510.901, 0.00868994/step, 21.7635 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40984000 1847.1474 10323.5171 6920.3608 74.1042 -67361.2151 -834.6281 0.0000 0.0000 21832.3931 -27198.3205 308.5246 -49030.7136 -27016.2926 309.7766 -253.3684 -253.9860 311344.6330 1.6440 1.0483 LDB: ============= START OF LOAD BALANCING ============== 515.754 LDB: ============== END OF LOAD BALANCING =============== 515.754 LDB: =============== DONE WITH MIGRATION ================ 515.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 516.099 LDB: Largest compute 952 load 0.037374 is 12.6% of average load 0.297375 LDB: Average compute 0.010189 is 3.4% of average load 0.297375 LDB: TIME 516.102 LOAD: AVG 0.297375 MAX 0.326773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.48 MB LDB: TIME 516.104 LOAD: AVG 0.297375 MAX 0.326773 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.48 MB LDB: TIME 516.109 LOAD: AVG 0.297375 MAX 0.313607 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.48 MB LDB: ============== END OF LOAD BALANCING =============== 516.112 LDB: =============== DONE WITH MIGRATION ================ 516.115 Info: useSync: 1 useProxySync: 0 PRESSURE: 40984500 603.674 125.237 78.9185 125.237 -239.317 53.5127 78.9185 53.5127 4.08033 GPRESSURE: 40984500 632.742 89.8413 -119.221 -59.0855 -294.137 141.421 56.418 3.71083 7.97743 PRESSAVG: 40984500 -46.7842 -17.7965 -34.4932 -17.7965 48.9515 -68.8397 -34.4932 -68.8397 -29.6231 GPRESSAVG: 40984500 -46.4098 -19.0177 -33.3313 -18.2548 48.7771 -69.1754 -34.2341 -68.3292 -30.1914 TIMING: 40984500 CPU: 515.244, 0.00868619/step Wall: 515.244, 0.00868619/step, 21.7529 hours remaining, 3706.480469 MB of memory in use. ENERGY: 40984500 1823.0561 10400.8388 6867.6213 75.7348 -67751.0713 -708.4321 0.0000 0.0000 21904.9004 -27387.3520 309.5492 -49292.2524 -27218.5520 310.1663 122.8123 115.5276 310470.5359 -9.1519 -9.2747 PRESSURE: 40985000 399.101 338.15 471.55 338.15 -437.554 -335.987 471.55 -335.987 -277.371 GPRESSURE: 40985000 306.431 76.1734 366.791 294.939 -382.222 -418.6 454.652 -122.518 -133.852 PRESSAVG: 40985000 66.0914 54.7125 46.1744 54.7125 -30.8029 -76.524 46.1744 -76.524 -45.8386 GPRESSAVG: 40985000 66.4567 56.611 44.7706 56.2932 -29.8463 -76.6523 48.4891 -74.1432 -44.8851 TIMING: 40985000 CPU: 519.553, 0.00861797/step Wall: 519.553, 0.00861797/step, 21.5808 hours remaining, 3712.480469 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: 40985000 1887.5754 10300.0075 6833.4169 81.5229 -67632.4949 -753.9199 0.0000 0.0000 21678.2848 -27605.6074 306.3468 -49283.8921 -27432.0137 308.7782 -105.2747 -69.8813 310702.6087 -3.5167 -2.7582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40985000 WRITING COORDINATES TO DCD FILE AT STEP 40985000 WRITING COORDINATES TO RESTART FILE AT STEP 40985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40985500 133.087 350.983 105.288 350.983 -224.619 -423.25 105.288 -423.25 478.959 GPRESSURE: 40985500 -42.1508 452.035 104.456 230.006 -107.003 -342.623 172.056 -483.667 616.624 PRESSAVG: 40985500 64.3981 29.0869 6.23987 29.0869 19.5835 -118.457 6.23987 -118.457 -5.65122 GPRESSAVG: 40985500 65.0682 30.4963 5.64054 27.1488 20.0637 -117.325 6.99301 -120.114 -6.63632 TIMING: 40985500 CPU: 523.916, 0.00872461/step Wall: 523.916, 0.00872461/step, 21.8467 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40985500 1862.2574 10430.0541 6861.3662 85.4652 -68017.0024 -650.3885 0.0000 0.0000 21951.8230 -27476.4249 310.2123 -49428.2479 -27309.0045 309.8876 129.1424 155.8234 308652.6390 26.1102 26.1652 LDB: ============= START OF LOAD BALANCING ============== 529.626 LDB: ============== END OF LOAD BALANCING =============== 529.626 LDB: =============== DONE WITH MIGRATION ================ 529.627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 529.966 LDB: Largest compute 144 load 0.039722 is 13.3% of average load 0.297750 LDB: Average compute 0.010233 is 3.4% of average load 0.297750 LDB: TIME 529.968 LOAD: AVG 0.29775 MAX 0.326057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.48 MB LDB: TIME 529.971 LOAD: AVG 0.29775 MAX 0.326057 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3712.48 MB LDB: TIME 529.975 LOAD: AVG 0.29775 MAX 0.313936 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3712.48 MB LDB: ============== END OF LOAD BALANCING =============== 529.977 LDB: =============== DONE WITH MIGRATION ================ 529.979 Info: useSync: 1 useProxySync: 0 PRESSURE: 40986000 -324.971 449.015 -12.4979 449.015 383.348 -161.731 -12.4979 -161.731 -253.839 GPRESSURE: 40986000 -240.815 416.635 92.27 322.54 386.727 -256.303 -142.919 -287.481 -288.292 PRESSAVG: 40986000 22.4572 36.4696 -25.5203 36.4696 -7.62868 -89.9063 -25.5203 -89.9063 6.66907 GPRESSAVG: 40986000 21.8621 34.9383 -24.1532 36.2332 -8.17467 -91.2348 -22.8344 -92.1112 6.24948 TIMING: 40986000 CPU: 528.254, 0.00867716/step Wall: 528.254, 0.00867716/step, 21.7266 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40986000 1837.8693 10330.8554 6845.4554 75.9085 -67800.4371 -738.0352 0.0000 0.0000 21807.7593 -27640.6244 308.1765 -49448.3837 -27469.0700 309.1405 -65.1537 -47.4603 309390.3614 7.1659 6.6457 PRESSURE: 40986500 -347.282 153.599 -223.018 153.599 246.454 -6.84728 -223.018 -6.84728 -262.327 GPRESSURE: 40986500 -187.674 96.6306 -20.0175 138.592 188.27 -134.252 -38.7895 -167.037 -306.305 PRESSAVG: 40986500 -30.1718 -65.3145 -57.2619 -65.3145 39.163 -68.2827 -57.2619 -68.2827 -11.5884 GPRESSAVG: 40986500 -29.6943 -65.1451 -59.1336 -66.5694 40.014 -70.373 -54.8905 -67.4195 -12.2556 TIMING: 40986500 CPU: 532.566, 0.0086242/step Wall: 532.566, 0.0086242/step, 21.5928 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40986500 1861.2318 10260.9986 6904.9053 92.9669 -67705.4438 -744.0721 0.0000 0.0000 21898.0758 -27431.3375 309.4528 -49329.4133 -27261.1920 308.3976 -121.0519 -101.9031 310335.2378 -0.8658 -0.6453 PRESSURE: 40987000 -574.03 237.657 -138.787 237.657 -606.457 -281.612 -138.787 -281.612 55.502 GPRESSURE: 40987000 -484.227 97.0858 46.46 299.687 -484.021 -138.66 -126.313 -246.261 -34.3424 PRESSAVG: 40987000 43.712 -21.7432 -8.73721 -21.7432 -35.5462 -66.2892 -8.73721 -66.2892 -8.7177 GPRESSAVG: 40987000 44.9874 -22.6633 -9.96302 -22.8838 -34.8032 -64.7104 -9.50529 -66.2181 -8.21687 TIMING: 40987000 CPU: 536.886, 0.00863947/step Wall: 536.886, 0.00863947/step, 21.6299 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40987000 1864.1354 10235.3128 6837.9218 80.8460 -67751.1888 -682.7186 0.0000 0.0000 21902.4023 -27513.2892 309.5139 -49415.6915 -27340.2247 308.9651 -374.9950 -334.1968 311913.9988 -0.1840 0.6558 PRESSURE: 40987500 50.2428 250.699 -249.256 250.699 -135.3 -87.0973 -249.256 -87.0973 531.065 GPRESSURE: 40987500 158.519 232.068 -134.019 98.7677 -170.05 -79.3601 -168.012 -189.318 470.939 PRESSAVG: 40987500 24.5302 6.79046 -16.5695 6.79046 -23.391 -7.1865 -16.5695 -7.1865 -17.6286 GPRESSAVG: 40987500 24.9178 9.2903 -16.7807 4.61565 -23.7484 -6.96914 -14.4348 -7.84053 -18.0393 TIMING: 40987500 CPU: 541.237, 0.00870237/step Wall: 541.237, 0.00870236/step, 21.7861 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40987500 1816.4032 10063.0785 6909.4539 70.2129 -67817.2504 -530.6075 0.0000 0.0000 21999.2019 -27489.5075 310.8818 -49488.7094 -27303.9550 308.6198 148.6694 153.1356 310389.7572 -5.4965 -5.6233 LDB: ============= START OF LOAD BALANCING ============== 543.476 LDB: ============== END OF LOAD BALANCING =============== 543.476 LDB: =============== DONE WITH MIGRATION ================ 543.477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 543.825 LDB: Largest compute 952 load 0.037844 is 12.7% of average load 0.297831 LDB: Average compute 0.010174 is 3.4% of average load 0.297831 LDB: TIME 543.828 LOAD: AVG 0.297831 MAX 0.326087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.48 MB LDB: TIME 543.831 LOAD: AVG 0.297831 MAX 0.326087 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3712.48 MB LDB: TIME 543.835 LOAD: AVG 0.297831 MAX 0.31408 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3712.48 MB LDB: ============== END OF LOAD BALANCING =============== 543.837 LDB: =============== DONE WITH MIGRATION ================ 543.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 40988000 -238.617 202.008 78.9343 202.008 87.1935 288.098 78.9343 288.098 -63.2351 GPRESSURE: 40988000 -212.706 235.087 129.481 186.426 144.114 346.142 158.913 383.761 -19.5373 PRESSAVG: 40988000 -21.9064 -11.277 -0.52174 -11.277 -2.35674 28.5767 -0.521739 28.5767 10.0962 GPRESSAVG: 40988000 -19.8658 -13.2757 1.05093 -10.9742 -3.20814 29.1628 -0.864895 27.0546 8.0691 TIMING: 40988000 CPU: 545.506, 0.00853716/step Wall: 545.506, 0.00853717/step, 21.3714 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40988000 1883.6247 10344.7831 6835.4748 78.6439 -68065.5389 -580.2918 0.0000 0.0000 21770.9009 -27732.4033 307.6556 -49503.3042 -27562.2027 308.5083 -71.5530 -29.3764 311322.1908 -4.7223 -5.0016 PRESSURE: 40988500 827.928 -271.82 -126.938 -271.82 875.029 -144.738 -126.938 -144.738 -111.125 GPRESSURE: 40988500 733.543 -135.275 51.4527 -277.39 893.194 -56.0125 -352.653 -24.0511 -16.6774 PRESSAVG: 40988500 -5.36821 -7.2687 33.4711 -7.2687 44.0729 39.142 33.4711 39.142 -7.8863 GPRESSAVG: 40988500 -4.38832 -5.54818 30.6336 -7.09644 44.86 39.2558 32.3648 38.257 -6.21584 TIMING: 40988500 CPU: 549.781, 0.00854984/step Wall: 549.781, 0.00854984/step, 21.4019 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40988500 1833.1833 10318.0233 6827.8389 77.8809 -67988.3839 -500.0603 0.0000 0.0000 21836.1965 -27595.3213 308.5783 -49431.5178 -27423.8388 308.3314 530.6108 536.6866 310011.6860 10.2728 11.4186 PRESSURE: 40989000 -313.946 -356.81 -411.332 -356.81 -130.008 41.1543 -411.332 41.1543 17.1048 GPRESSURE: 40989000 -318.903 -199.194 -281.264 -405.072 -84.6241 -53.9382 -451.222 -53.4871 -48.2426 PRESSAVG: 40989000 71.4936 -9.85091 8.79845 -9.85091 -52.3498 28.1692 8.79845 28.1692 -26.9279 GPRESSAVG: 40989000 69.5103 -12.5517 9.07431 -7.92677 -51.1926 28.0427 11.0006 28.2211 -27.7616 TIMING: 40989000 CPU: 554.098, 0.00863488/step Wall: 554.098, 0.00863488/step, 21.6136 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40989000 1829.8905 10343.8229 6880.0698 71.5655 -67652.5550 -943.4356 0.0000 0.0000 21869.0262 -27601.6158 309.0423 -49470.6420 -27428.1592 309.5417 -142.2832 -150.5898 309950.6853 -2.5947 -3.1480 LDB: ============= START OF LOAD BALANCING ============== 557.198 LDB: ============== END OF LOAD BALANCING =============== 557.199 LDB: =============== DONE WITH MIGRATION ================ 557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 557.561 LDB: Largest compute 754 load 0.040026 is 13.1% of average load 0.306054 LDB: Average compute 0.010234 is 3.3% of average load 0.306054 LDB: TIME 557.564 LOAD: AVG 0.306054 MAX 0.340603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.48 MB LDB: TIME 557.567 LOAD: AVG 0.306054 MAX 0.340603 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3712.48 MB LDB: TIME 557.571 LOAD: AVG 0.306054 MAX 0.322743 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3712.48 MB LDB: ============== END OF LOAD BALANCING =============== 557.573 LDB: =============== DONE WITH MIGRATION ================ 557.576 Info: useSync: 1 useProxySync: 0 PRESSURE: 40989500 157.74 -147.771 134.341 -147.771 245.202 112.326 134.341 112.326 160.37 GPRESSURE: 40989500 173.968 -220.917 1.48694 153.165 288.887 9.2122 129.945 264.922 123.025 PRESSAVG: 40989500 -16.9187 -78.5604 -38.7059 -78.5604 6.15677 42.2272 -38.7059 42.2272 17.5263 GPRESSAVG: 40989500 -17.1677 -77.9295 -38.2493 -78.4257 5.47767 42.3734 -38.6004 43.3665 17.7232 TIMING: 40989500 CPU: 558.422, 0.00864862/step Wall: 558.422, 0.00864862/step, 21.6468 hours remaining, 3712.480469 MB of memory in use. ENERGY: 40989500 1884.9145 10358.0151 6882.6336 96.4500 -67817.7199 -686.2395 0.0000 0.0000 22153.9055 -27128.0407 313.0680 -49281.9463 -26959.8805 310.4580 187.7706 195.2932 309563.6611 2.2548 2.0110 PRESSURE: 40990000 168.986 -448.259 142.906 -448.259 208.693 99.3271 142.906 99.3271 430.655 GPRESSURE: 40990000 113.052 -525.804 -141.522 -275.777 228.769 152.173 193.952 -8.2738 527.711 PRESSAVG: 40990000 41.8186 -21.033 -58.8585 -21.033 -25.0683 22.2938 -58.8585 22.2938 2.3899 GPRESSAVG: 40990000 42.5566 -21.6657 -58.9794 -22.0346 -23.9551 23.4093 -59.3736 21.1792 1.50071 TIMING: 40990000 CPU: 562.737, 0.00862873/step Wall: 562.737, 0.00862873/step, 21.5958 hours remaining, 3718.480469 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: 40990000 1878.2337 10317.2507 6879.8899 87.5118 -67837.6670 -677.5748 0.0000 0.0000 22284.8953 -27067.4604 314.9191 -49352.3557 -26894.0300 311.4886 269.4448 289.8442 308742.7280 6.3801 6.7008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40990000 WRITING COORDINATES TO DCD FILE AT STEP 40990000 WRITING COORDINATES TO RESTART FILE AT STEP 40990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40990500 666.449 101.604 -70.8803 101.604 238.178 267.303 -70.8803 267.303 176.222 GPRESSURE: 40990500 687.198 77.7809 34.9027 52.6565 355.937 343.457 266.174 98.4366 79.9354 PRESSAVG: 40990500 38.9815 -9.29896 -74.1092 -9.29896 -50.366 28.931 -74.1092 28.931 4.19068 GPRESSAVG: 40990500 39.2439 -9.13326 -74.3254 -8.13613 -49.3456 27.6848 -74.0654 30.5344 5.88855 TIMING: 40990500 CPU: 567.066, 0.00865924/step Wall: 567.066, 0.00865924/step, 21.6709 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40990500 1909.1388 10198.3895 6894.9774 79.3479 -67986.7604 -467.1777 0.0000 0.0000 21934.6343 -27437.4502 309.9694 -49372.0846 -27261.9234 310.6596 360.2829 374.3567 310947.5188 -2.3979 -1.4044 LDB: ============= START OF LOAD BALANCING ============== 571.023 LDB: ============== END OF LOAD BALANCING =============== 571.024 LDB: =============== DONE WITH MIGRATION ================ 571.025 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 571.379 LDB: Largest compute 138 load 0.037553 is 12.3% of average load 0.304400 LDB: Average compute 0.010200 is 3.4% of average load 0.304400 LDB: TIME 571.383 LOAD: AVG 0.3044 MAX 0.339637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.48 MB LDB: TIME 571.385 LOAD: AVG 0.3044 MAX 0.339637 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: TIME 571.39 LOAD: AVG 0.3044 MAX 0.321064 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: ============== END OF LOAD BALANCING =============== 571.392 LDB: =============== DONE WITH MIGRATION ================ 571.395 Info: useSync: 1 useProxySync: 0 PRESSURE: 40991000 295.969 353.97 365.86 353.97 -17.4861 539.208 365.86 539.208 245.262 GPRESSURE: 40991000 312.059 459.619 75.1653 347.209 195.305 185.248 362.295 453.367 105.798 PRESSAVG: 40991000 45.7976 -51.3796 1.8552 -51.3796 -27.0982 -29.8497 1.8552 -29.8497 29.1242 GPRESSAVG: 40991000 45.3113 -50.228 -0.156407 -53.8112 -24.4954 -32.2571 4.20672 -30.0843 29.0037 TIMING: 40991000 CPU: 571.361, 0.00858848/step Wall: 571.361, 0.00858848/step, 21.4927 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40991000 1864.2575 10368.3460 6878.6523 83.3877 -68057.2218 -550.5366 0.0000 0.0000 21847.5859 -27565.5291 308.7393 -49413.1150 -27393.0627 309.0454 174.5816 204.3873 310282.9672 15.9412 16.6065 PRESSURE: 40991500 -632.348 -378.854 345.711 -378.854 -18.207 0.579645 345.711 0.579645 -505.321 GPRESSURE: 40991500 -596.177 -309.988 293.82 -285.891 -21.3134 -102 298.01 46.0191 -502.256 PRESSAVG: 40991500 -34.257 -41.695 30.6516 -41.695 43.0596 13.2649 30.6516 13.2649 -10.3822 GPRESSAVG: 40991500 -34.3112 -42.3543 30.1562 -41.7179 43.2919 12.9488 31.8558 14.7331 -8.22978 TIMING: 40991500 CPU: 575.644, 0.00856763/step Wall: 575.644, 0.00856763/step, 21.4393 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40991500 1868.5930 10327.1349 6843.7970 98.1696 -67710.6158 -717.8156 0.0000 0.0000 21758.1027 -27532.6343 307.4747 -49290.7369 -27361.5421 308.1844 -385.2919 -373.2487 312609.3808 -0.5265 0.2503 PRESSURE: 40992000 -474.333 -137.876 -267.096 -137.876 102.046 -212.285 -267.096 -212.285 -396.845 GPRESSURE: 40992000 -570.694 -177.333 -157.347 -245.407 265.521 -109.873 -29.9101 -283.4 -350.282 PRESSAVG: 40992000 -50.427 -57.4205 -24.4725 -57.4205 43.8636 53.4218 -24.4725 53.4218 2.334 GPRESSAVG: 40992000 -50.1451 -59.1053 -23.9785 -55.566 43.1687 53.3589 -22.9297 47.9716 2.74401 TIMING: 40992000 CPU: 579.977, 0.00866586/step Wall: 579.977, 0.00866586/step, 21.6839 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40992000 1887.7709 10325.3272 6891.1167 80.1887 -67682.6951 -700.4686 0.0000 0.0000 21929.0432 -27269.7171 309.8904 -49198.7602 -27096.5220 310.0842 -256.3772 -218.4853 310755.8710 -1.4098 -1.4108 LDB: ============= START OF LOAD BALANCING ============== 584.798 LDB: ============== END OF LOAD BALANCING =============== 584.798 LDB: =============== DONE WITH MIGRATION ================ 584.799 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 585.14 LDB: Largest compute 754 load 0.037321 is 12.5% of average load 0.298579 LDB: Average compute 0.010173 is 3.4% of average load 0.298579 LDB: TIME 585.143 LOAD: AVG 0.298579 MAX 0.328739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.48 MB LDB: TIME 585.145 LOAD: AVG 0.298579 MAX 0.328739 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: TIME 585.147 LOAD: AVG 0.298579 MAX 0.314901 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: ============== END OF LOAD BALANCING =============== 585.15 LDB: =============== DONE WITH MIGRATION ================ 585.152 Info: useSync: 1 useProxySync: 0 PRESSURE: 40992500 -222.823 -123.748 308.164 -123.748 136.053 427.906 308.164 427.906 392.337 GPRESSURE: 40992500 -178.852 -149.397 373.22 -53.6542 154.776 231.113 133.911 556.75 366.032 PRESSAVG: 40992500 -8.68467 -41.1807 -12.4142 -41.1807 -0.519255 12.4076 -12.4142 12.4076 -15.7922 GPRESSAVG: 40992500 -10.0543 -41.1503 -11.47 -41.1293 -0.688791 11.512 -16.8735 11.3018 -16.7579 TIMING: 40992500 CPU: 584.311, 0.00866683/step Wall: 584.311, 0.00866683/step, 21.6851 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40992500 1910.2594 10270.2131 6885.0235 92.0599 -67794.0991 -666.2018 0.0000 0.0000 21830.8235 -27471.9215 308.5024 -49302.7450 -27301.5710 309.7029 101.8556 113.9854 310726.5921 -8.3321 -9.1670 PRESSURE: 40993000 370.12 502.501 -270.593 502.501 457.75 20.3414 -270.593 20.3414 75.1052 GPRESSURE: 40993000 343.741 555.347 -314.318 292.601 533.907 70.0755 -176.973 35.9248 -1.98632 PRESSAVG: 40993000 -27.6019 -40.1651 -23.6143 -40.1651 9.05744 44.8382 -23.6143 44.8382 30.9924 GPRESSAVG: 40993000 -26.2132 -38.0476 -24.3529 -38.4937 5.56784 42.6371 -23.6586 41.5994 30.8039 TIMING: 40993000 CPU: 588.657, 0.00869279/step Wall: 588.657, 0.0086928/step, 21.7489 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40993000 1924.6789 10381.2325 6863.1640 73.8261 -68127.8088 -520.8221 0.0000 0.0000 21991.5780 -27414.1514 310.7741 -49405.7294 -27233.7559 309.2923 300.9919 291.8873 310064.5601 4.1493 3.3862 PRESSURE: 40993500 170.877 -56.5882 216.24 -56.5882 216.266 108.377 216.24 108.377 234.083 GPRESSURE: 40993500 31.9748 -308.555 194.974 -211.198 462.479 92.2851 265.294 48.8183 195.656 PRESSAVG: 40993500 -7.27586 -91.4797 -42.2962 -91.4797 3.21843 52.3697 -42.2962 52.3697 -8.81675 GPRESSAVG: 40993500 -6.02861 -93.5538 -42.2759 -91.6637 4.5388 52.804 -41.1348 52.4849 -8.77617 TIMING: 40993500 CPU: 592.99, 0.00866611/step Wall: 592.99, 0.00866611/step, 21.6809 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40993500 1830.3998 10322.5460 6820.1261 79.9394 -67872.5356 -755.7079 0.0000 0.0000 22020.9852 -27554.2470 311.1897 -49575.2322 -27370.1598 310.0783 207.0755 230.0365 311892.1269 -4.2914 -3.4220 LDB: ============= START OF LOAD BALANCING ============== 598.716 LDB: ============== END OF LOAD BALANCING =============== 598.716 LDB: =============== DONE WITH MIGRATION ================ 598.717 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 599.064 LDB: Largest compute 754 load 0.039511 is 13.3% of average load 0.296771 LDB: Average compute 0.010181 is 3.4% of average load 0.296771 LDB: TIME 599.067 LOAD: AVG 0.296771 MAX 0.328735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.48 MB LDB: TIME 599.069 LOAD: AVG 0.296771 MAX 0.328735 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: TIME 599.073 LOAD: AVG 0.296771 MAX 0.312951 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: ============== END OF LOAD BALANCING =============== 599.076 LDB: =============== DONE WITH MIGRATION ================ 599.078 Info: useSync: 1 useProxySync: 0 PRESSURE: 40994000 -676.309 -53.608 63.5557 -53.608 -201.475 196.493 63.5557 196.493 -151.191 GPRESSURE: 40994000 -695.232 17.9952 32.5669 74.0903 -197.907 154.291 43.7486 103.582 -32.6472 PRESSAVG: 40994000 -56.4118 0.519219 -35.5466 0.519219 -2.7715 31.2649 -35.5466 31.2649 10.154 GPRESSAVG: 40994000 -55.5852 2.48665 -34.0939 1.2647 -4.26728 32.6346 -34.2977 32.9543 11.5122 TIMING: 40994000 CPU: 597.347, 0.0087128/step Wall: 597.347, 0.0087128/step, 21.7965 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40994000 1863.3821 10307.8720 6944.5377 85.1058 -67598.1621 -690.3887 0.0000 0.0000 22044.1006 -27043.5527 311.5163 -49087.6532 -26865.8522 310.3518 -342.9917 -308.5956 312230.6596 -16.3431 -16.1134 PRESSURE: 40994500 -36.5935 -170.174 43.8792 -170.174 19.6411 -155.665 43.8792 -155.665 283.438 GPRESSURE: 40994500 -65.786 -59.2264 5.20112 -215.382 11.3659 -15.6454 24.496 115.21 351.076 PRESSAVG: 40994500 44.1956 28.5479 -51.6451 28.5479 -24.7277 7.53187 -51.6451 7.53187 -12.0471 GPRESSAVG: 40994500 44.3488 26.6262 -53.1712 28.65 -24.0716 7.96066 -48.1201 7.62185 -11.7229 TIMING: 40994500 CPU: 601.623, 0.00855345/step Wall: 601.623, 0.00855345/step, 21.3967 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40994500 1780.8481 10366.8497 6853.0230 79.2936 -67581.2522 -636.5088 0.0000 0.0000 21768.3886 -27369.3581 307.6201 -49137.7467 -27200.1556 310.0288 88.8284 98.8854 312210.8932 2.4736 2.8514 WRITING COORDINATES TO DCD FILE AT STEP 40995000 WRITING COORDINATES TO RESTART FILE AT STEP 40995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40995000 75.1628 206.456 -522.968 206.456 15.1203 29.219 -522.968 29.219 -26.3743 GPRESSURE: 40995000 132.487 263.329 -461.939 134.461 -41.9698 125.125 -601.934 -286.894 -47.8574 PRESSAVG: 40995000 27.7278 -74.616 -11.8072 -74.616 -18.1329 -16.6476 -11.8072 -16.6476 -14.217 GPRESSAVG: 40995000 28.1837 -72.3648 -12.3003 -75.6956 -16.2205 -16.1853 -11.4507 -15.7804 -14.1111 TIMING: 40995000 CPU: 605.92, 0.00859307/step Wall: 605.92, 0.00859307/step, 21.4946 hours remaining, 3718.480469 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: 40995000 1872.3886 10424.2676 6824.3293 78.9905 -67504.5034 -726.8448 0.0000 0.0000 21881.8936 -27149.4785 309.2241 -49031.3722 -26969.2580 310.6918 21.3029 14.2198 312490.7481 -1.5407 -0.7160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40995000 PRESSURE: 40995500 173.619 20.5178 76.419 20.5178 -560.091 -179.685 76.419 -179.685 150.763 GPRESSURE: 40995500 104.376 -51.9291 58.8891 37.5297 -298.031 -365.53 104.056 -64.6596 44.0644 PRESSAVG: 40995500 47.2 -21.9783 -55.0757 -21.9783 13.5199 -30.7784 -55.0757 -30.7784 15.9826 GPRESSAVG: 40995500 48.4007 -22.0806 -54.0162 -20.7363 14.7348 -31.4511 -54.1523 -32.7866 14.535 TIMING: 40995500 CPU: 610.223, 0.00860528/step Wall: 610.223, 0.00860528/step, 21.524 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40995500 1855.2798 10337.7951 6856.7243 77.2988 -67632.4040 -817.3122 0.0000 0.0000 21976.8307 -27345.7874 310.5657 -49322.6181 -27167.5910 310.2291 -78.5697 -49.8636 310676.3162 25.5675 25.8902 LDB: ============= START OF LOAD BALANCING ============== 612.466 LDB: ============== END OF LOAD BALANCING =============== 612.467 LDB: =============== DONE WITH MIGRATION ================ 612.468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 612.82 LDB: Largest compute 754 load 0.041267 is 13.7% of average load 0.302283 LDB: Average compute 0.010220 is 3.4% of average load 0.302283 LDB: TIME 612.823 LOAD: AVG 0.302283 MAX 0.326487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.48 MB LDB: TIME 612.825 LOAD: AVG 0.302283 MAX 0.326487 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: TIME 612.83 LOAD: AVG 0.302283 MAX 0.318772 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: ============== END OF LOAD BALANCING =============== 612.833 LDB: =============== DONE WITH MIGRATION ================ 612.835 Info: useSync: 1 useProxySync: 0 PRESSURE: 40996000 13.3466 185.381 -189.227 185.381 92.5859 10.6292 -189.227 10.6292 554.977 GPRESSURE: 40996000 72.2624 134.202 -309.09 253.657 175.437 52.9886 -49.0963 -22.6539 458.248 PRESSAVG: 40996000 -19.4475 -21.9711 -71.5085 -21.9711 -27.229 -49.8583 -71.5085 -49.8583 -3.90824 GPRESSAVG: 40996000 -19.585 -23.4933 -73.4454 -20.4362 -26.1654 -50.6775 -69.7705 -48.6757 -4.36213 TIMING: 40996000 CPU: 614.555, 0.00866491/step Wall: 614.555, 0.00866491/step, 21.6719 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40996000 1837.4323 10321.2449 6887.1737 86.0455 -67388.9204 -828.2465 0.0000 0.0000 21929.6606 -27155.6099 309.8991 -49085.2705 -26987.2909 310.7329 220.3030 235.3156 310319.6607 -16.8616 -16.7042 PRESSURE: 40996500 342.752 14.3212 155.938 14.3212 259.934 -208.787 155.938 -208.787 -157.721 GPRESSURE: 40996500 356.485 57.6857 65.9884 177.903 267.927 -120.209 163.919 -99.1945 -152.229 PRESSAVG: 40996500 17.6778 -13.994 -48.6208 -13.994 -9.78729 -10.7383 -48.6208 -10.7383 0.704011 GPRESSAVG: 40996500 19.1624 -13.9234 -48.4756 -15.1807 -12.4004 -9.94321 -51.3774 -11.2318 -0.0610226 TIMING: 40996500 CPU: 618.909, 0.00870758/step Wall: 618.909, 0.00870758/step, 21.7774 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40996500 1877.0751 10246.0603 6812.9845 78.7053 -67712.7118 -626.3692 0.0000 0.0000 22094.9926 -27229.2633 312.2355 -49324.2558 -27054.8286 311.0429 148.3218 157.3946 311564.9432 2.8648 2.2336 PRESSURE: 40997000 -298.976 -101.513 -605.733 -101.513 -198.025 173.084 -605.733 173.084 -750.059 GPRESSURE: 40997000 -197.099 -297.575 -538.011 -71.3611 -243.156 228.435 -616.833 -118.478 -718.949 PRESSAVG: 40997000 22.4025 -21.1246 6.8142 -21.1246 -43.8112 -31.2861 6.8142 -31.2861 29.6114 GPRESSAVG: 40997000 19.5158 -21.1039 5.9153 -21.7975 -44.7465 -30.9315 8.95229 -31.9944 28.4223 TIMING: 40997000 CPU: 623.211, 0.00860348/step Wall: 623.211, 0.00860348/step, 21.5159 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40997000 1804.2218 10219.1819 6853.4974 93.1454 -67721.7968 -567.8453 0.0000 0.0000 21921.9547 -27397.6409 309.7902 -49319.5956 -27218.8161 310.0338 -415.6866 -386.4015 312318.0466 2.7342 1.0639 LDB: ============= START OF LOAD BALANCING ============== 626.307 LDB: ============== END OF LOAD BALANCING =============== 626.308 LDB: =============== DONE WITH MIGRATION ================ 626.309 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 626.673 LDB: Largest compute 754 load 0.041584 is 13.6% of average load 0.305782 LDB: Average compute 0.010196 is 3.3% of average load 0.305782 LDB: TIME 626.676 LOAD: AVG 0.305782 MAX 0.346905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.48 MB LDB: TIME 626.679 LOAD: AVG 0.305782 MAX 0.346905 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: TIME 626.683 LOAD: AVG 0.305782 MAX 0.322489 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: ============== END OF LOAD BALANCING =============== 626.686 LDB: =============== DONE WITH MIGRATION ================ 626.688 Info: useSync: 1 useProxySync: 0 PRESSURE: 40997500 492.59 209.862 20.9876 209.862 -47.6035 -180.116 20.9876 -180.116 628.586 GPRESSURE: 40997500 461.578 72.4825 23.1274 57.8888 54.7227 -116.183 41.1887 -193.804 612.356 PRESSAVG: 40997500 89.5891 -24.64 -28.5769 -24.64 -81.4704 -47.8205 -28.5769 -47.8205 21.2034 GPRESSAVG: 40997500 89.439 -23.6717 -28.0496 -27.2221 -81.6835 -48.9005 -29.6594 -45.0428 22.3754 TIMING: 40997500 CPU: 627.548, 0.00867468/step Wall: 627.548, 0.00867468/step, 21.6927 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40997500 1855.0946 10303.6602 6912.5880 90.3810 -67984.4428 -470.1495 0.0000 0.0000 22082.2278 -27210.6406 312.0551 -49292.8685 -27043.3542 310.0779 357.8574 376.2190 311019.4632 9.7740 10.0437 PRESSURE: 40998000 -673.88 -50.9702 -202.192 -50.9702 -427.817 245.208 -202.192 245.208 -750.179 GPRESSURE: 40998000 -720.809 -97.055 -266.02 135.293 -311.9 116.497 -62.843 319.989 -723.021 PRESSAVG: 40998000 6.66322 -69.0153 27.3452 -69.0153 -7.95623 -80.6578 27.3452 -80.6578 -6.21708 GPRESSAVG: 40998000 8.28371 -68.9166 26.1097 -68.8569 -7.41641 -80.6821 29.0113 -79.5301 -6.49254 TIMING: 40998000 CPU: 631.877, 0.00865886/step Wall: 631.877, 0.00865886/step, 21.652 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40998000 1871.2898 10455.9047 6884.7870 80.9186 -67516.9494 -803.0644 0.0000 0.0000 21989.3283 -27037.7855 310.7423 -49027.1138 -26878.3235 311.1117 -617.2920 -585.2432 311544.4084 -2.5034 -1.8751 PRESSURE: 40998500 174.763 179.242 292.389 179.242 27.0651 315.221 292.389 315.221 -300.601 GPRESSURE: 40998500 148.203 224.43 348.99 47.5132 21.2628 368.588 464.129 261.707 -249.086 PRESSAVG: 40998500 29.4317 30.8245 -58.5303 30.8245 74.4824 -11.2722 -58.5303 -11.2722 31.6545 GPRESSAVG: 40998500 31.2687 32.8995 -58.8443 30.753 76.9423 -10.7352 -58.6987 -15.0573 32.1015 TIMING: 40998500 CPU: 636.24, 0.00872613/step Wall: 636.24, 0.00872613/step, 21.819 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40998500 1861.9397 10301.3947 6830.9487 70.6838 -68045.1236 -545.1099 0.0000 0.0000 21942.0071 -27583.2596 310.0736 -49525.2667 -27408.3598 309.7609 -32.9243 -26.5398 309817.0679 45.1896 46.7709 LDB: ============= START OF LOAD BALANCING ============== 640.208 LDB: ============== END OF LOAD BALANCING =============== 640.208 LDB: =============== DONE WITH MIGRATION ================ 640.209 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 640.565 LDB: Largest compute 754 load 0.040213 is 13.1% of average load 0.307026 LDB: Average compute 0.010205 is 3.3% of average load 0.307026 LDB: TIME 640.568 LOAD: AVG 0.307026 MAX 0.338315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.48 MB LDB: TIME 640.571 LOAD: AVG 0.307026 MAX 0.338315 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: TIME 640.575 LOAD: AVG 0.307026 MAX 0.323675 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3718.48 MB LDB: ============== END OF LOAD BALANCING =============== 640.577 LDB: =============== DONE WITH MIGRATION ================ 640.579 Info: useSync: 1 useProxySync: 0 PRESSURE: 40999000 545.885 -100.511 -165.821 -100.511 223.08 39.8903 -165.821 39.8903 -504.501 GPRESSURE: 40999000 522.361 -321.632 -215.763 -190.038 123.828 136.082 -50.5901 3.91155 -314.009 PRESSAVG: 40999000 -19.8216 37.8774 -20.9534 37.8774 47.4231 36.2994 -20.9534 36.2994 -1.02112 GPRESSAVG: 40999000 -19.8141 37.9651 -21.3846 37.0574 47.0347 34.7499 -21.497 37.158 -1.02368 TIMING: 40999000 CPU: 640.576, 0.00867043/step Wall: 640.576, 0.00867043/step, 21.6785 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40999000 1872.9115 10331.3441 6873.6709 78.9785 -68101.6148 -380.4708 0.0000 0.0000 21975.5408 -27349.6398 310.5475 -49325.1806 -27168.8427 310.2674 88.1547 110.7264 311474.0489 8.8601 8.7323 PRESSURE: 40999500 -52.8306 41.9452 21.0041 41.9452 -362.62 28.3827 21.0041 28.3827 -408.032 GPRESSURE: 40999500 -60.1892 -205.142 148.147 126.593 -372.219 -8.75557 -75.3238 7.26735 -355.548 PRESSAVG: 40999500 -85.7052 -23.7859 -47.0321 -23.7859 21.7868 -65.6183 -47.0321 -65.6183 0.52035 GPRESSAVG: 40999500 -86.7407 -23.1475 -47.3288 -20.1848 22.2943 -66.815 -46.763 -65.0799 1.69069 TIMING: 40999500 CPU: 644.865, 0.00857858/step Wall: 644.865, 0.00857858/step, 21.4477 hours remaining, 3718.480469 MB of memory in use. ENERGY: 40999500 1940.9390 10376.3807 6845.2402 79.3211 -67831.5000 -656.9686 0.0000 0.0000 21886.8372 -27359.7504 309.2939 -49246.5876 -27194.0295 309.7507 -274.4943 -262.6522 311519.1606 -21.1327 -20.9186 WRITING COORDINATES TO DCD FILE AT STEP 41000000 WRITING COORDINATES TO RESTART FILE AT STEP 41000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41000000 -244.218 275.567 62.766 275.567 332.425 -84.9767 62.766 -84.9767 357.254 GPRESSURE: 41000000 -199.864 202.87 16.6393 258.212 379.211 -277.787 -125.027 98.0106 270.159 PRESSAVG: 41000000 -11.9026 -46.4014 58.765 -46.4014 60.6755 -91.3991 58.765 -91.3991 23.8121 GPRESSAVG: 41000000 -11.5318 -46.6102 55.5613 -45.0546 62.2104 -92.0744 59.2088 -89.7617 24.1072 TIMING: 41000000 CPU: 649.139, 0.00854747/step Wall: 649.139, 0.00854747/step, 21.3687 hours remaining, 3724.480469 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: 41000000 1877.2793 10401.1947 6942.1262 87.0905 -67610.4061 -653.6596 0.0000 0.0000 21934.4043 -27021.9707 309.9661 -48956.3750 -26858.9690 310.2763 148.4868 149.8354 311048.4650 24.1950 24.9286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000000 LDB: ============= START OF LOAD BALANCING ============== 653.934 LDB: ============== END OF LOAD BALANCING =============== 653.934 LDB: =============== DONE WITH MIGRATION ================ 653.935 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 654.281 LDB: Largest compute 3186 load 0.038312 is 12.8% of average load 0.300489 LDB: Average compute 0.010145 is 3.4% of average load 0.300489 LDB: TIME 654.285 LOAD: AVG 0.300489 MAX 0.326108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.48 MB LDB: TIME 654.287 LOAD: AVG 0.300489 MAX 0.326108 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.48 MB LDB: TIME 654.291 LOAD: AVG 0.300489 MAX 0.316946 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.48 MB LDB: ============== END OF LOAD BALANCING =============== 654.293 LDB: =============== DONE WITH MIGRATION ================ 654.297 Info: useSync: 1 useProxySync: 0 PRESSURE: 41000500 150.467 172.45 72.8746 172.45 70.6309 459.962 72.8746 459.962 446.046 GPRESSURE: 41000500 192.002 41.8144 80.4787 217.489 85.5615 425.433 65.9942 575.165 457.885 PRESSAVG: 41000500 -61.305 -53.495 5.28464 -53.495 45.1021 0.257133 5.28464 0.257133 -6.9103 GPRESSAVG: 41000500 -61.917 -53.463 4.92094 -53.3366 43.3874 1.18462 5.60146 -0.0138126 -6.7673 TIMING: 41000500 CPU: 653.443, 0.00860843/step Wall: 653.443, 0.00860843/step, 21.5199 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41000500 1902.5097 10396.9024 6900.2807 74.6140 -67724.9354 -429.4551 0.0000 0.0000 21874.2656 -27005.8180 309.1163 -48880.0836 -26828.4308 310.7895 222.3811 245.1495 312566.4314 -7.7044 -8.4323 PRESSURE: 41001000 -928.589 -1.89688 21.5844 -1.89688 -286.789 197.941 21.5844 197.941 -489.606 GPRESSURE: 41001000 -717.84 128.691 20.5628 120.166 -429.632 156.771 166.345 397.211 -529.539 PRESSAVG: 41001000 -25.9295 26.1331 -51.3732 26.1331 -25.5258 39.4547 -51.3732 39.4547 -11.8909 GPRESSAVG: 41001000 -25.8581 27.647 -51.4928 28.8396 -24.7858 39.7054 -50.8395 39.3894 -13.1741 TIMING: 41001000 CPU: 657.773, 0.00865987/step Wall: 657.773, 0.00865987/step, 21.6473 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41001000 1936.1411 10398.5212 6851.6480 93.1365 -67535.3928 -759.5430 0.0000 0.0000 21917.0243 -27098.4646 309.7205 -49015.4889 -26924.2331 310.3048 -568.3278 -559.0037 312325.8006 -21.1154 -21.2727 PRESSURE: 41001500 -296.854 24.2269 -286.799 24.2269 -304.005 -153.824 -286.799 -153.824 103.059 GPRESSURE: 41001500 -215.157 68.6623 -465.152 -186.817 -200.2 -215.536 -227.23 -120.336 111.723 PRESSAVG: 41001500 12.6087 -12.3818 -76.3124 -12.3818 -38.8164 -26.5338 -76.3124 -26.5338 -3.46051 GPRESSAVG: 41001500 12.2406 -10.5256 -75.7083 -16.5077 -41.7588 -25.1117 -73.8621 -28.0213 -1.35224 TIMING: 41001500 CPU: 662.099, 0.00865217/step Wall: 662.099, 0.00865217/step, 21.6268 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41001500 1846.1358 10395.2265 6847.4703 75.1134 -67667.3455 -809.7755 0.0000 0.0000 21944.7437 -27368.4312 310.1123 -49313.1749 -27197.9750 309.7533 -165.9332 -101.2111 311269.5363 -9.8894 -10.2901 LDB: ============= START OF LOAD BALANCING ============== 667.801 LDB: ============== END OF LOAD BALANCING =============== 667.801 LDB: =============== DONE WITH MIGRATION ================ 667.802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 668.142 LDB: Largest compute 2954 load 0.039303 is 13.2% of average load 0.296815 LDB: Average compute 0.010160 is 3.4% of average load 0.296815 LDB: TIME 668.145 LOAD: AVG 0.296815 MAX 0.33562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.48 MB LDB: TIME 668.148 LOAD: AVG 0.296815 MAX 0.33562 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.48 MB LDB: TIME 668.152 LOAD: AVG 0.296815 MAX 0.313064 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.48 MB LDB: ============== END OF LOAD BALANCING =============== 668.155 LDB: =============== DONE WITH MIGRATION ================ 668.157 Info: useSync: 1 useProxySync: 0 PRESSURE: 41002000 -91.9599 -228.394 285.875 -228.394 -405.304 63.7004 285.875 63.7004 -565.112 GPRESSURE: 41002000 -130.607 -19.5111 300.915 -263.197 -295.617 25.5648 183.309 72.9437 -531.199 PRESSAVG: 41002000 8.14095 -68.1355 -21.6606 -68.1355 -13.2278 10.2177 -21.6606 10.2177 -3.74252 GPRESSAVG: 41002000 8.12502 -68.4799 -21.0364 -67.9914 -10.5332 9.04981 -20.1305 8.28209 -4.93178 TIMING: 41002000 CPU: 666.428, 0.00865753/step Wall: 666.428, 0.00865753/step, 21.639 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41002000 1809.0728 10384.4017 6829.6547 88.0842 -67673.8563 -693.4670 0.0000 0.0000 21822.1574 -27433.9526 308.3799 -49256.1099 -27262.3445 310.0000 -354.1254 -319.1410 312827.5903 -2.9431 -2.4467 PRESSURE: 41002500 -75.4227 -149.497 -461.196 -149.497 -363.766 188.06 -461.196 188.06 246.943 GPRESSURE: 41002500 -73.1953 -149.57 -388.972 77.6486 -247.391 202.294 -304.271 -16.8403 176.455 PRESSAVG: 41002500 -6.69567 54.7539 -13.1631 54.7539 -6.31786 -15.5585 -13.1631 -15.5585 3.48377 GPRESSAVG: 41002500 -6.06327 52.5412 -11.4495 55.2077 -6.96949 -13.3477 -13.6189 -15.1851 4.67989 TIMING: 41002500 CPU: 670.689, 0.00852286/step Wall: 670.689, 0.00852286/step, 21.3012 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41002500 1885.9830 10234.7493 6841.0184 103.8643 -68015.0531 -751.2994 0.0000 0.0000 21982.3528 -27718.3847 310.6437 -49700.7375 -27551.0117 309.1715 -64.0820 -48.0437 309303.7384 -3.1766 -2.7843 PRESSURE: 41003000 -223.288 3.39965 -217.532 3.39965 -15.5667 -199.086 -217.532 -199.086 -471.195 GPRESSURE: 41003000 -75.0301 -70.5195 -361.654 15.1561 -81.7637 -138.108 -24.9731 -106.186 -480.29 PRESSAVG: 41003000 2.7456 4.83674 -1.72592 4.83674 27.1422 6.6447 -1.72592 6.6447 -3.01875 GPRESSAVG: 41003000 3.36382 5.86656 -1.42641 5.10623 27.0234 6.7493 -2.20709 8.86838 -4.94289 TIMING: 41003000 CPU: 674.968, 0.00855736/step Wall: 674.968, 0.00855736/step, 21.3863 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41003000 1914.9278 10379.9647 6843.4545 76.5790 -67840.8968 -707.4872 0.0000 0.0000 21699.5014 -27633.9565 306.6466 -49333.4579 -27464.8154 308.1787 -236.6834 -212.3614 310620.8755 8.9563 8.4814 PRESSURE: 41003500 352.239 -548.916 126.765 -548.916 264.744 55.2229 126.765 55.2229 -133.377 GPRESSURE: 41003500 276.248 -400.733 117.578 -527.04 351.35 109.929 87.345 -123.617 -146.15 PRESSAVG: 41003500 40.8806 -17.5676 15.6487 -17.5676 -55.6015 53.932 15.6487 53.932 1.2362 GPRESSAVG: 41003500 40.5323 -17.1756 15.5967 -16.9248 -55.189 53.1998 13.7012 55.0357 2.18151 TIMING: 41003500 CPU: 679.257, 0.00857774/step Wall: 679.257, 0.00857773/step, 21.436 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41003500 1839.0712 10351.2547 6833.4083 94.6894 -67744.4793 -740.1673 0.0000 0.0000 21927.0876 -27439.1354 309.8627 -49366.2230 -27267.6305 308.9055 161.2021 160.4826 309790.2805 -4.4949 -4.1584 LDB: ============= START OF LOAD BALANCING ============== 681.495 LDB: ============== END OF LOAD BALANCING =============== 681.495 LDB: =============== DONE WITH MIGRATION ================ 681.496 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 681.851 LDB: Largest compute 130 load 0.037482 is 12.3% of average load 0.305781 LDB: Average compute 0.010215 is 3.3% of average load 0.305781 LDB: TIME 681.854 LOAD: AVG 0.305781 MAX 0.337871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.48 MB LDB: TIME 681.856 LOAD: AVG 0.305781 MAX 0.337871 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.48 MB LDB: TIME 681.862 LOAD: AVG 0.305781 MAX 0.322272 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.48 MB LDB: ============== END OF LOAD BALANCING =============== 681.864 LDB: =============== DONE WITH MIGRATION ================ 681.867 Info: useSync: 1 useProxySync: 0 PRESSURE: 41004000 -601.892 412.087 -66.6909 412.087 -2.59735 -254.151 -66.6909 -254.151 230.887 GPRESSURE: 41004000 -571.032 537.448 -215.99 455.841 -19.5485 -140.783 77.0227 -85.992 264.686 PRESSAVG: 41004000 -54.9818 22.5895 -13.2567 22.5895 25.187 -7.48356 -13.2567 -7.48356 -23.4291 GPRESSAVG: 41004000 -56.0638 21.7404 -12.9869 21.2976 24.3658 -9.09326 -13.0728 -7.92503 -23.1105 TIMING: 41004000 CPU: 683.586, 0.00865871/step Wall: 683.586, 0.00865871/step, 21.6371 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41004000 1821.6090 10327.5833 6879.4089 82.0747 -67910.0792 -734.1447 0.0000 0.0000 21956.4872 -27577.0609 310.2782 -49533.5481 -27406.8439 309.0408 -124.5341 -108.6315 309501.7981 -17.7413 -18.2695 PRESSURE: 41004500 11.8758 -2.93669 -362.793 -2.93669 -66.0805 -135.587 -362.793 -135.587 -481.276 GPRESSURE: 41004500 -41.5277 136.87 -415.3 87.1062 28.5951 -100.99 -145.824 -193.161 -443.058 PRESSAVG: 41004500 -35.8692 47.9179 -37.1065 47.9179 65.356 -71.1898 -37.1065 -71.1898 -15.0039 GPRESSAVG: 41004500 -35.2074 49.3525 -39.2873 48.8527 67.1042 -72.1073 -35.0202 -71.902 -15.5954 TIMING: 41004500 CPU: 687.951, 0.00873089/step Wall: 687.951, 0.00873089/step, 21.8163 hours remaining, 3724.480469 MB of memory in use. ENERGY: 41004500 1864.3296 10175.2346 6891.2396 75.4651 -67904.7412 -597.1218 0.0000 0.0000 21932.5267 -27563.0674 309.9396 -49495.5941 -27390.0793 308.4155 -178.4936 -151.9968 311160.7759 4.8276 5.4338 WRITING COORDINATES TO DCD FILE AT STEP 41005000 WRITING COORDINATES TO RESTART FILE AT STEP 41005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41005000 391.087 -271.153 110.99 -271.153 321.58 -489.669 110.99 -489.669 383.201 GPRESSURE: 41005000 430.414 -231.416 129.553 -341.245 461.184 -552.528 -164.156 -218.514 333.979 PRESSAVG: 41005000 -41.0694 -70.4484 -22.4062 -70.4484 42.9825 -49.4093 -22.4062 -49.4093 -2.52961 GPRESSAVG: 41005000 -37.8351 -69.0288 -20.1421 -70.5886 41.5469 -49.3147 -25.4855 -49.5348 -3.63199 TIMING: 41005000 CPU: 692.29, 0.00867698/step Wall: 692.29, 0.00867698/step, 21.6804 hours remaining, 3730.480469 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: 41005000 1918.2296 10263.8613 6819.9922 82.5176 -67995.0586 -579.7794 0.0000 0.0000 21998.5447 -27491.6925 310.8725 -49490.2372 -27324.4304 308.9534 365.2895 408.5258 310641.3908 -0.2055 0.0266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41005000 WRITING VELOCITIES TO RESTART FILE AT STEP 41005000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 695.392 LDB: ============== END OF LOAD BALANCING =============== 695.392 LDB: =============== DONE WITH MIGRATION ================ 695.393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 695.748 LDB: Largest compute 132 load 0.038596 is 12.7% of average load 0.304308 LDB: Average compute 0.010206 is 3.4% of average load 0.304308 LDB: TIME 695.752 LOAD: AVG 0.304308 MAX 0.339004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.48 MB LDB: TIME 695.753 LOAD: AVG 0.304308 MAX 0.339004 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: TIME 695.757 LOAD: AVG 0.304308 MAX 0.320847 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: ============== END OF LOAD BALANCING =============== 695.761 LDB: =============== DONE WITH MIGRATION ================ 695.763 Info: useSync: 1 useProxySync: 0 PRESSURE: 41005500 -389.313 -162.262 -52.3919 -162.262 -953.01 404.106 -52.3919 404.106 110.029 GPRESSURE: 41005500 -297.317 -60.3617 -11.3402 -51.7762 -922.278 328.245 -95.7862 245.301 36.9998 PRESSAVG: 41005500 58.9598 -38.1844 -85.5547 -38.1844 -5.774 -65.548 -85.5547 -65.548 31.7197 GPRESSAVG: 41005500 59.9285 -37.4006 -85.736 -37.7864 -6.65248 -65.6866 -84.5088 -65.1573 31.3341 TIMING: 41005500 CPU: 696.622, 0.00866333/step Wall: 696.622, 0.00866333/step, 21.6451 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41005500 1863.7411 10417.1385 6859.6024 77.2851 -67817.5746 -680.2995 0.0000 0.0000 21870.1121 -27409.9950 309.0576 -49280.1071 -27239.7262 309.9820 -410.7644 -394.1984 310691.6969 28.3019 28.2034 PRESSURE: 41006000 -523.525 257.736 -391.383 257.736 -337.025 -152.591 -391.383 -152.591 -161.966 GPRESSURE: 41006000 -540.938 27.7878 -476.883 135.084 -340.107 9.37174 -115.935 -128.843 -53.2829 PRESSAVG: 41006000 -18.1716 26.7798 -71.1999 26.7798 39.996 -22.6692 -71.1999 -22.6692 9.20808 GPRESSAVG: 41006000 -16.8509 24.2634 -71.5119 25.0892 41.6378 -22.8014 -72.2003 -21.5579 8.66839 TIMING: 41006000 CPU: 700.927, 0.00861063/step Wall: 700.927, 0.00861063/step, 21.5122 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41006000 1877.6539 10245.9063 6871.9805 71.8175 -67780.6986 -628.9595 0.0000 0.0000 22027.2010 -27315.0990 311.2775 -49342.3000 -27144.8505 310.2369 -340.8384 -311.4427 311591.6071 10.3442 11.1518 PRESSURE: 41006500 -154.885 378.65 -42.8205 378.65 -192.923 -116.909 -42.8205 -116.909 -162.938 GPRESSURE: 41006500 -201.219 303.014 114.943 335.24 -139.3 -165.759 -109.315 10.3987 -114.006 PRESSAVG: 41006500 -17.9847 -27.5723 8.20595 -27.5723 -34.0482 -40.7562 8.20595 -40.7562 -2.7153 GPRESSAVG: 41006500 -19.111 -27.401 6.57377 -28.743 -33.5904 -38.4037 8.33894 -39.9164 -3.52273 TIMING: 41006500 CPU: 705.297, 0.00873978/step Wall: 705.297, 0.00873978/step, 21.8337 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41006500 1906.7114 10204.6217 6878.8647 77.7962 -67658.9341 -764.5380 0.0000 0.0000 21969.8370 -27385.6411 310.4669 -49355.4781 -27209.8919 310.0010 -170.2485 -151.5085 309741.6015 -18.2494 -18.7414 LDB: ============= START OF LOAD BALANCING ============== 709.276 LDB: ============== END OF LOAD BALANCING =============== 709.276 LDB: =============== DONE WITH MIGRATION ================ 709.277 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 709.641 LDB: Largest compute 3186 load 0.042611 is 13.9% of average load 0.307092 LDB: Average compute 0.010209 is 3.3% of average load 0.307092 LDB: TIME 709.644 LOAD: AVG 0.307092 MAX 0.341424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.48 MB LDB: TIME 709.646 LOAD: AVG 0.307092 MAX 0.341424 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: TIME 709.653 LOAD: AVG 0.307092 MAX 0.323781 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: ============== END OF LOAD BALANCING =============== 709.657 LDB: =============== DONE WITH MIGRATION ================ 709.659 Info: useSync: 1 useProxySync: 0 PRESSURE: 41007000 -301.356 10.4116 -195.567 10.4116 -271.643 71.9421 -195.567 71.9421 74.8228 GPRESSURE: 41007000 -153.335 86.1124 -204.896 -148.599 -328.843 69.0747 -124.636 -42.7055 39.8812 PRESSAVG: 41007000 -37.1587 -16.2107 21.0389 -16.2107 -91.5381 -42.2814 21.0389 -42.2814 16.1197 GPRESSAVG: 41007000 -38.2248 -15.225 19.6764 -16.444 -92.7493 -40.2524 22.5695 -43.2336 15.3766 TIMING: 41007000 CPU: 709.668, 0.00874316/step Wall: 709.668, 0.00874316/step, 21.8409 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41007000 1905.8882 10379.3643 6838.5088 79.3627 -67760.2718 -739.2441 0.0000 0.0000 21968.5890 -27327.8028 310.4492 -49296.3918 -27173.8741 310.1483 -166.0587 -147.4323 310554.9819 -37.5257 -38.5325 PRESSURE: 41007500 199.926 260.588 140.444 260.588 -577.646 -254.246 140.444 -254.246 261.728 GPRESSURE: 41007500 44.0283 383.05 -45.5086 235.782 -449.272 -316.212 54.0713 -72.7936 342.343 PRESSAVG: 41007500 41.511 30.6675 -15.7708 30.6675 -38.321 -65.8138 -15.7708 -65.8138 16.2008 GPRESSAVG: 41007500 41.8358 29.6096 -14.9603 32.7685 -39.7497 -68.254 -16.496 -63.8478 17.1627 TIMING: 41007500 CPU: 714.023, 0.00871002/step Wall: 714.023, 0.00871002/step, 21.7569 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41007500 1841.9772 10198.4351 6880.6129 82.1906 -67930.6859 -610.6839 0.0000 0.0000 22039.1063 -27499.0478 311.4457 -49538.1540 -27324.1332 308.7962 -38.6642 -20.9670 310062.9072 6.4636 6.4163 PRESSURE: 41008000 276.637 179.4 -249.781 179.4 -348.471 109.527 -249.781 109.527 -496.086 GPRESSURE: 41008000 96.4784 109.74 -174.236 253.69 -180.044 89.3452 -99.393 -59.1994 -492.727 PRESSAVG: 41008000 32.8394 -4.57846 -48.181 -4.57846 -9.618 36.0929 -48.181 36.0929 -10.6829 GPRESSAVG: 41008000 31.9726 -5.70931 -47.147 -4.63924 -10.068 39.7048 -48.3708 33.1777 -9.56292 TIMING: 41008000 CPU: 718.39, 0.00873247/step Wall: 718.39, 0.00873248/step, 21.8118 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41008000 1877.2611 10501.9194 6856.7357 89.8153 -68029.2196 -707.3015 0.0000 0.0000 21887.4877 -27523.3019 309.3031 -49410.7896 -27347.0548 310.9225 -189.3068 -192.0975 309271.3802 4.1795 4.1139 LDB: ============= START OF LOAD BALANCING ============== 723.243 LDB: ============== END OF LOAD BALANCING =============== 723.244 LDB: =============== DONE WITH MIGRATION ================ 723.245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 723.587 LDB: Largest compute 586 load 0.037196 is 12.5% of average load 0.297781 LDB: Average compute 0.010203 is 3.4% of average load 0.297781 LDB: TIME 723.59 LOAD: AVG 0.297781 MAX 0.32883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.48 MB LDB: TIME 723.592 LOAD: AVG 0.297781 MAX 0.32883 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: TIME 723.597 LOAD: AVG 0.297781 MAX 0.314071 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: ============== END OF LOAD BALANCING =============== 723.6 LDB: =============== DONE WITH MIGRATION ================ 723.601 Info: useSync: 1 useProxySync: 0 PRESSURE: 41008500 -263.764 -5.62141 -256.13 -5.62141 -476.385 -225.525 -256.13 -225.525 114.953 GPRESSURE: 41008500 -221.01 -21.7631 -255.618 96.2355 -419.467 -70.826 -236.627 1.17845 111.952 PRESSAVG: 41008500 57.9843 66.9528 -39.5076 66.9528 -69.4845 30.1274 -39.5076 30.1274 -17.0289 GPRESSAVG: 41008500 57.8948 67.5262 -38.9678 66.3854 -70.0353 28.3184 -40.5364 33.5084 -18.7919 TIMING: 41008500 CPU: 722.737, 0.00869529/step Wall: 722.737, 0.00869529/step, 21.7177 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41008500 1838.1819 10344.1433 6912.0965 84.3186 -68154.7241 -496.4998 0.0000 0.0000 21839.1346 -27633.3492 308.6198 -49472.4837 -27464.5015 308.6752 -208.3988 -176.1749 311285.9086 -9.5097 -10.3108 PRESSURE: 41009000 -490.41 -124.638 310.208 -124.638 567.54 -57.112 310.208 -57.112 -32.4405 GPRESSURE: 41009000 -522.96 -71.4462 94.763 -359.288 455.707 -144.563 372.462 -138.726 137.683 PRESSAVG: 41009000 15.9063 50.3031 -55.6558 50.3031 -91.5346 51.7328 -55.6558 51.7328 6.32048 GPRESSAVG: 41009000 12.6067 51.0336 -55.6269 50.0925 -90.0322 50.2746 -55.1519 50.9058 6.59101 TIMING: 41009000 CPU: 726.996, 0.00851781/step Wall: 726.996, 0.00851781/step, 21.2732 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41009000 1871.4288 10353.2696 6912.1052 77.3831 -68059.3021 -463.3519 0.0000 0.0000 22027.6696 -27280.7977 311.2841 -49308.4673 -27113.5291 309.4474 14.8967 23.4769 310145.1717 -23.1026 -23.6115 PRESSURE: 41009500 -495.858 236.203 -143.071 236.203 -408.527 -399.984 -143.071 -399.984 -213.734 GPRESSURE: 41009500 -385.102 211.009 18.9548 -159.146 -475.16 -362.438 5.80579 -396.27 -233.167 PRESSAVG: 41009500 20.2175 -10.4517 -28.5517 -10.4517 -48.4543 64.6718 -28.5517 64.6718 14.1353 GPRESSAVG: 41009500 21.0068 -10.238 -27.6853 -10.4058 -47.8327 63.9303 -27.0437 64.0923 12.6321 TIMING: 41009500 CPU: 731.328, 0.00866311/step Wall: 731.328, 0.00866311/step, 21.6349 hours remaining, 3730.480469 MB of memory in use. ENERGY: 41009500 1875.8820 10475.3677 6899.8029 82.1262 -67868.3571 -681.1688 0.0000 0.0000 21882.0962 -27334.2509 309.2270 -49216.3471 -27170.1664 310.6884 -372.7061 -364.4763 311569.8692 -4.7005 -4.7313 LDB: ============= START OF LOAD BALANCING ============== 737.022 LDB: ============== END OF LOAD BALANCING =============== 737.022 LDB: =============== DONE WITH MIGRATION ================ 737.023 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 737.363 LDB: Largest compute 140 load 0.039375 is 13.3% of average load 0.296504 LDB: Average compute 0.010186 is 3.4% of average load 0.296504 LDB: TIME 737.367 LOAD: AVG 0.296504 MAX 0.329982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.48 MB LDB: TIME 737.369 LOAD: AVG 0.296504 MAX 0.329982 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: TIME 737.375 LOAD: AVG 0.296504 MAX 0.312749 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3730.48 MB LDB: ============== END OF LOAD BALANCING =============== 737.377 LDB: =============== DONE WITH MIGRATION ================ 737.379 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41010000 WRITING COORDINATES TO RESTART FILE AT STEP 41010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41010000 -267.858 -29.1811 110.994 -29.1811 -169.254 -144.658 110.994 -144.658 -199.152 GPRESSURE: 41010000 -250.583 -41.4017 106.684 -136.668 -223.907 -178.843 226.568 -45.0477 -156.561 PRESSAVG: 41010000 68.8235 -74.1739 -35.2335 -74.1739 -78.6286 8.3687 -35.2335 8.3687 17.7046 GPRESSAVG: 41010000 68.2896 -74.7367 -35.4833 -72.8656 -77.6965 9.76766 -35.6133 9.43541 17.0745 TIMING: 41010000 CPU: 735.665, 0.00867455/step Wall: 735.665, 0.00867455/step, 21.6623 hours remaining, 3736.480469 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: 41010000 1943.1990 10406.1391 6861.0284 85.7251 -68321.1978 -437.8680 0.0000 0.0000 21969.4571 -27493.5170 310.4615 -49462.9741 -27330.4317 310.7805 -212.0880 -210.3502 311597.7939 2.6332 2.5559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41010000 PRESSURE: 41010500 -215.081 -111.098 594.303 -111.098 -92.1668 -135.649 594.303 -135.649 352.903 GPRESSURE: 41010500 -181.295 -175.8 488.313 -95.8434 113.476 -281.787 604.165 120.849 230.431 PRESSAVG: 41010500 50.3401 -53.7619 37.3069 -53.7619 -87.9472 10.9689 37.3069 10.9689 1.0903 GPRESSAVG: 41010500 49.5597 -54.8619 35.3052 -54.8391 -88.2876 9.59638 36.9462 9.70703 1.2543 TIMING: 41010500 CPU: 739.951, 0.00857146/step Wall: 739.951, 0.00857146/step, 21.4037 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41010500 1838.3321 10398.4670 6882.9113 81.0536 -68118.8733 -542.3099 0.0000 0.0000 22011.1042 -27449.3149 311.0500 -49460.4191 -27268.1377 310.1786 15.2185 54.2037 310399.9700 -12.1722 -12.4912 PRESSURE: 41011000 -54.0604 93.6703 -97.9305 93.6703 23.3462 287.237 -97.9305 287.237 145.983 GPRESSURE: 41011000 34.2902 294.863 -321.116 -45.8666 -55.315 212.445 -227.68 298.997 137.642 PRESSAVG: 41011000 68.5786 -48.4605 -20.5434 -48.4605 -74.9148 -14.8736 -20.5434 -14.8736 22.8269 GPRESSAVG: 41011000 67.3185 -48.1103 -20.8897 -49.427 -73.3308 -14.3842 -22.2883 -15.8389 21.7144 TIMING: 41011000 CPU: 744.274, 0.00864592/step Wall: 744.274, 0.00864593/step, 21.5884 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41011000 1896.4178 10360.3869 6908.0008 72.0055 -67980.5904 -533.8714 0.0000 0.0000 21852.1536 -27425.4972 308.8038 -49277.6508 -27260.9863 309.8390 38.4230 38.8723 309903.4770 5.4969 5.2340 PRESSURE: 41011500 -157.407 172.564 117.066 172.564 -90.7985 561.42 117.066 561.42 59.101 GPRESSURE: 41011500 -218.367 320.075 211.903 171.873 -31.5861 621.803 74.556 489.026 109.187 PRESSAVG: 41011500 8.64408 -23.6132 -34.2627 -23.6132 -47.0434 -41.3423 -34.2627 -41.3423 46.728 GPRESSAVG: 41011500 8.97743 -21.5974 -33.4467 -21.5467 -46.6492 -40.2734 -34.5743 -40.7717 47.4422 TIMING: 41011500 CPU: 748.586, 0.00862451/step Wall: 748.586, 0.00862451/step, 21.5337 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41011500 1878.8204 10286.1975 6860.4673 72.6653 -68072.2583 -492.6401 0.0000 0.0000 22103.1093 -27363.6387 312.3502 -49466.7480 -27189.5461 310.9588 -63.0350 -46.9220 310711.7009 2.7762 3.2568 LDB: ============= START OF LOAD BALANCING ============== 750.82 LDB: ============== END OF LOAD BALANCING =============== 750.82 LDB: =============== DONE WITH MIGRATION ================ 750.821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 751.161 LDB: Largest compute 952 load 0.035633 is 12.0% of average load 0.296283 LDB: Average compute 0.010173 is 3.4% of average load 0.296283 LDB: TIME 751.164 LOAD: AVG 0.296283 MAX 0.325821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.48 MB LDB: TIME 751.166 LOAD: AVG 0.296283 MAX 0.325821 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: TIME 751.17 LOAD: AVG 0.296283 MAX 0.312528 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: ============== END OF LOAD BALANCING =============== 751.172 LDB: =============== DONE WITH MIGRATION ================ 751.175 Info: useSync: 1 useProxySync: 0 PRESSURE: 41012000 30.7953 346.856 80.6412 346.856 -8.84749 26.8783 80.6412 26.8783 256.803 GPRESSURE: 41012000 131.583 156.509 241.666 108.733 25.5143 19.446 -16.931 108.012 188.303 PRESSAVG: 41012000 -20.7813 52.8009 30.2335 52.8009 30.2396 -6.65938 30.2335 -6.65938 27.0307 GPRESSAVG: 41012000 -19.4752 54.0512 31.3258 50.9794 30.7948 -6.43405 33.3439 -5.84456 27.4792 TIMING: 41012000 CPU: 752.857, 0.00854133/step Wall: 752.857, 0.00854133/step, 21.3248 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41012000 1847.4041 10414.3136 6888.5552 82.5780 -68031.3331 -485.3822 0.0000 0.0000 21923.5054 -27360.3590 309.8121 -49283.8644 -27189.1013 310.0758 92.9169 115.1333 310187.2959 12.1630 12.9329 PRESSURE: 41012500 576.333 -10.9561 60.2911 -10.9561 412.316 265.013 60.2911 265.013 470.984 GPRESSURE: 41012500 660.115 -135.8 121.42 -205.239 336.153 173.485 4.73865 352.64 547.415 PRESSAVG: 41012500 55.1224 35.5426 -49.4208 35.5426 -16.4437 18.614 -49.4208 18.614 -3.2856 GPRESSAVG: 41012500 54.4616 35.6571 -51.4851 38.4866 -13.9829 20.2356 -51.6375 18.957 -2.10221 TIMING: 41012500 CPU: 757.167, 0.00862129/step Wall: 757.167, 0.00862129/step, 21.5233 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41012500 1856.4746 10357.7150 6879.6699 105.3944 -68337.0839 -247.6544 0.0000 0.0000 22159.8593 -27225.6252 313.1522 -49385.4844 -27057.6965 310.7535 486.5444 514.5610 311220.9810 11.7977 12.7922 PRESSURE: 41013000 -109.806 -181.122 -530.044 -181.122 -228.215 -168.237 -530.044 -168.237 -30.4267 GPRESSURE: 41013000 25.7623 -205.287 -682.227 -132.841 -232.206 -175.724 -568.287 -110.291 -93.4394 PRESSAVG: 41013000 76.6533 -27.9269 -30.6982 -27.9269 -39.967 -0.724293 -30.6982 -0.724293 -0.587852 GPRESSAVG: 41013000 78.6021 -28.644 -31.0135 -29.0777 -41.6737 -2.30318 -31.2094 -0.60906 1.21788 TIMING: 41013000 CPU: 761.494, 0.00865383/step Wall: 761.494, 0.00865383/step, 21.6033 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41013000 1897.6450 10348.6038 6840.8651 74.9783 -68290.4038 -250.0308 0.0000 0.0000 21997.6941 -27380.6482 310.8605 -49378.3423 -27204.4788 309.8508 -122.8160 -99.9610 311079.1383 12.0328 12.7154 LDB: ============= START OF LOAD BALANCING ============== 764.596 LDB: ============== END OF LOAD BALANCING =============== 764.596 LDB: =============== DONE WITH MIGRATION ================ 764.597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 764.934 LDB: Largest compute 3258 load 0.039024 is 13.2% of average load 0.295968 LDB: Average compute 0.010178 is 3.4% of average load 0.295968 LDB: TIME 764.937 LOAD: AVG 0.295968 MAX 0.319909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.48 MB LDB: TIME 764.939 LOAD: AVG 0.295968 MAX 0.319909 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: TIME 764.943 LOAD: AVG 0.295968 MAX 0.312181 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: ============== END OF LOAD BALANCING =============== 764.945 LDB: =============== DONE WITH MIGRATION ================ 764.948 Info: useSync: 1 useProxySync: 0 PRESSURE: 41013500 307.864 258.686 -227.512 258.686 -104.812 60.6642 -227.512 60.6642 415.522 GPRESSURE: 41013500 315.9 144.004 -307.912 350.724 -61.4808 72.1649 -283.758 6.60688 340.13 PRESSAVG: 41013500 64.9539 20.1665 -19.9 20.1665 -33.8552 -76.2881 -19.9 -76.2881 46.2451 GPRESSAVG: 41013500 65.0957 22.4941 -20.8528 18.779 -33.6941 -77.0645 -20.7001 -77.2228 46.0832 TIMING: 41013500 CPU: 765.805, 0.00862183/step Wall: 765.805, 0.00862183/step, 21.5222 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41013500 1858.1741 10490.6102 6893.0061 80.2292 -68003.5943 -450.1800 0.0000 0.0000 21827.7624 -27303.9923 308.4591 -49131.7547 -27128.2034 309.7009 206.1912 198.1831 311707.0449 25.7813 25.8282 PRESSURE: 41014000 263.457 126.957 -300.139 126.957 -333.276 -321.313 -300.139 -321.313 61.8366 GPRESSURE: 41014000 81.3097 343.25 -44.8959 6.94086 -102.481 -189.636 -278.033 -419.145 82.1031 PRESSAVG: 41014000 3.25032 72.6299 23.1296 72.6299 -37.8955 38.7796 23.1296 38.7796 -20.1215 GPRESSAVG: 41014000 2.79695 71.8201 24.6625 71.236 -36.6791 37.9756 21.885 39.3499 -20.7668 TIMING: 41014000 CPU: 770.103, 0.00859661/step Wall: 770.103, 0.00859661/step, 21.4581 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41014000 1787.9370 10353.9915 6864.8720 86.3455 -67960.4842 -437.7476 0.0000 0.0000 22161.7340 -27143.3517 313.1787 -49305.0858 -26962.6550 309.8161 -2.6608 20.3108 312053.4730 -18.2556 -18.2163 PRESSURE: 41014500 544.979 40.5962 -229.816 40.5962 -76.719 -155.773 -229.816 -155.773 113.318 GPRESSURE: 41014500 639.822 -38.2293 -182.585 301.38 -97.501 -196.733 -373.556 -170.471 103.403 PRESSAVG: 41014500 50.5938 -21.9049 -11.3144 -21.9049 -38.5922 -12.4424 -11.3144 -12.4424 -8.87514 GPRESSAVG: 41014500 50.1544 -22.3789 -12.5161 -19.6952 -41.9319 -13.0889 -11.1409 -14.4256 -7.88829 TIMING: 41014500 CPU: 774.431, 0.00865442/step Wall: 774.431, 0.00865442/step, 21.6012 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41014500 1875.5234 10325.4327 6918.7457 85.2601 -68048.5270 -464.6132 0.0000 0.0000 22016.0238 -27292.1546 311.1195 -49308.1784 -27118.6643 309.8699 193.8592 215.2414 311613.1970 1.0422 0.1114 LDB: ============= START OF LOAD BALANCING ============== 778.377 LDB: ============== END OF LOAD BALANCING =============== 778.377 LDB: =============== DONE WITH MIGRATION ================ 778.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 778.725 LDB: Largest compute 754 load 0.038307 is 12.9% of average load 0.297582 LDB: Average compute 0.010168 is 3.4% of average load 0.297582 LDB: TIME 778.729 LOAD: AVG 0.297582 MAX 0.33406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.48 MB LDB: TIME 778.731 LOAD: AVG 0.297582 MAX 0.33406 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: TIME 778.736 LOAD: AVG 0.297582 MAX 0.313743 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: ============== END OF LOAD BALANCING =============== 778.739 LDB: =============== DONE WITH MIGRATION ================ 778.74 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41015000 WRITING COORDINATES TO RESTART FILE AT STEP 41015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41015000 -717.65 374.225 182.025 374.225 -184.996 263.461 182.025 263.461 -335.594 GPRESSURE: 41015000 -833.109 281.631 126.421 206.124 -116.777 238.708 33.4974 205.62 -255.756 PRESSAVG: 41015000 59.6414 -17.885 -3.64102 -17.885 -37.5954 22.0626 -3.64102 22.0626 20.4259 GPRESSAVG: 41015000 60.1106 -17.7218 -1.97324 -18.4023 -34.7197 21.6254 -5.83539 24.1742 19.6829 TIMING: 41015000 CPU: 778.742, 0.00862347/step Wall: 778.742, 0.00862347/step, 21.5227 hours remaining, 3736.480469 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: 41015000 1878.3468 10340.3266 6869.2813 77.6590 -67976.2065 -528.0519 0.0000 0.0000 22014.3078 -27324.3370 311.0953 -49338.6448 -27151.1447 310.5009 -412.7467 -401.8809 310838.3847 14.1573 15.0246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41015000 PRESSURE: 41015500 -791.016 585.371 71.6653 585.371 -188.905 -632.86 71.6653 -632.86 -79.3592 GPRESSURE: 41015500 -714.373 546.574 44.7796 412.411 -267.245 -455.914 60.9893 -298.952 -45.2238 PRESSAVG: 41015500 21.5008 -34.5699 -6.49457 -34.5699 -18.8566 -7.26919 -6.49457 -7.26919 1.43778 GPRESSAVG: 41015500 21.1155 -33.5646 -6.26064 -37.2752 -17.6694 -6.08229 -5.70481 -6.62368 0.299985 TIMING: 41015500 CPU: 783.088, 0.00869045/step Wall: 783.088, 0.00869045/step, 21.6887 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41015500 1871.2452 10384.6937 6822.1096 90.1630 -67846.4311 -689.5743 0.0000 0.0000 21939.3085 -27428.4854 310.0354 -49367.7939 -27264.5424 309.8090 -353.0933 -342.2805 310556.8029 1.3607 1.2487 PRESSURE: 41016000 -198.146 15.6349 -194.756 15.6349 -494.293 -5.2617 -194.756 -5.2617 10.755 GPRESSURE: 41016000 -187.848 -7.28574 14.6714 20.6541 -238.928 33.6712 -141.034 279.213 -155.668 PRESSAVG: 41016000 -68.0903 -34.4752 17.245 -34.4752 47.2286 -26.1301 17.245 -26.1301 -24.5164 GPRESSAVG: 41016000 -66.8623 -35.081 18.4618 -31.9968 45.5851 -28.6082 19.0595 -25.5022 -25.1189 TIMING: 41016000 CPU: 787.398, 0.00862173/step Wall: 787.398, 0.00862173/step, 21.516 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41016000 1872.3042 10313.2744 6885.6224 85.7094 -67535.7432 -747.9861 0.0000 0.0000 22072.9390 -27053.8799 311.9238 -49126.8188 -26875.6654 310.1751 -227.2280 -194.1481 312357.1699 -15.1260 -15.4654 LDB: ============= START OF LOAD BALANCING ============== 792.233 LDB: ============== END OF LOAD BALANCING =============== 792.233 LDB: =============== DONE WITH MIGRATION ================ 792.234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 792.581 LDB: Largest compute 2942 load 0.038924 is 12.9% of average load 0.301315 LDB: Average compute 0.010196 is 3.4% of average load 0.301315 LDB: TIME 792.584 LOAD: AVG 0.301315 MAX 0.326524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.48 MB LDB: TIME 792.587 LOAD: AVG 0.301315 MAX 0.326524 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: TIME 792.591 LOAD: AVG 0.301315 MAX 0.317691 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: ============== END OF LOAD BALANCING =============== 792.593 LDB: =============== DONE WITH MIGRATION ================ 792.596 Info: useSync: 1 useProxySync: 0 PRESSURE: 41016500 -245.021 182.791 -82.7857 182.791 190.474 147.493 -82.7857 147.493 -136.505 GPRESSURE: 41016500 -153.332 65.156 -119.141 -122.934 270.784 0.566295 -210.2 209.48 -209.457 PRESSAVG: 41016500 31.9664 -8.67985 26.7467 -8.67985 26.911 23.5702 26.7467 23.5702 7.47278 GPRESSAVG: 41016500 30.9675 -6.25728 26.5175 -10.4507 27.3091 21.1718 25.4565 23.5965 8.20354 TIMING: 41016500 CPU: 791.722, 0.00864768/step Wall: 791.722, 0.00864768/step, 21.5796 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41016500 1871.4884 10465.1090 6869.5401 84.5826 -67655.5600 -666.3300 0.0000 0.0000 21799.8362 -27231.3337 308.0645 -49031.1698 -27061.0778 311.6636 -63.6839 -30.6688 312432.2002 22.1167 22.1601 PRESSURE: 41017000 585.937 -76.9768 113.723 -76.9768 443.138 159.681 113.723 159.681 419.399 GPRESSURE: 41017000 785.977 74.2744 58.6705 -162.957 353.193 -17.8644 91.4852 189.408 271.626 PRESSAVG: 41017000 -32.8471 67.676 6.07899 67.676 22.6164 15.3654 6.07899 15.3654 5.59824 GPRESSAVG: 41017000 -32.8087 65.9333 6.67719 67.1406 23.1256 15.2908 5.20947 16.2044 4.62232 TIMING: 41017000 CPU: 796.031, 0.00861825/step Wall: 796.031, 0.00861825/step, 21.5049 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41017000 1868.7264 10392.5462 6895.7418 90.0404 -67613.0119 -582.4283 0.0000 0.0000 21898.3691 -27050.0163 309.4569 -48948.3854 -26883.0702 310.1511 482.8248 470.2653 312187.4182 -1.5442 -1.6869 PRESSURE: 41017500 370.06 175.537 105.344 175.537 199.459 50.1564 105.344 50.1564 -386.974 GPRESSURE: 41017500 325.588 201.541 96.9647 -27.5237 273.831 -29.5835 144.596 38.3926 -432.279 PRESSAVG: 41017500 -29.4338 47.4024 6.76725 47.4024 30.4762 78.0662 6.76725 78.0662 -17.6646 GPRESSAVG: 41017500 -32.0151 47.0538 6.77325 48.3059 32.4649 76.9178 6.29422 80.1064 -17.8464 TIMING: 41017500 CPU: 800.357, 0.00865182/step Wall: 800.357, 0.00865181/step, 21.5875 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41017500 1839.2175 10377.3512 6807.7707 84.6008 -67673.2563 -621.6065 0.0000 0.0000 21907.2502 -27278.6725 309.5824 -49185.9226 -27105.0458 311.4969 60.8484 55.7135 312179.7068 -5.5408 -5.7988 LDB: ============= START OF LOAD BALANCING ============== 805.994 LDB: ============== END OF LOAD BALANCING =============== 805.995 LDB: =============== DONE WITH MIGRATION ================ 805.995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 806.345 LDB: Largest compute 952 load 0.038591 is 12.8% of average load 0.302277 LDB: Average compute 0.010160 is 3.4% of average load 0.302277 LDB: TIME 806.348 LOAD: AVG 0.302277 MAX 0.329937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.48 MB LDB: TIME 806.351 LOAD: AVG 0.302277 MAX 0.329937 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: TIME 806.356 LOAD: AVG 0.302277 MAX 0.318222 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: ============== END OF LOAD BALANCING =============== 806.359 LDB: =============== DONE WITH MIGRATION ================ 806.361 Info: useSync: 1 useProxySync: 0 PRESSURE: 41018000 645.723 -45.3611 -501.743 -45.3611 -431.433 199.48 -501.743 199.48 168.535 GPRESSURE: 41018000 724.385 -25.2647 -444.188 -19.9035 -343.739 195.75 -257.194 309.719 59.0667 PRESSAVG: 41018000 -20.4296 -13.5241 3.75181 -13.5241 18.1805 2.27631 3.75181 2.27631 -6.63658 GPRESSAVG: 41018000 -19.0713 -12.4299 5.6859 -13.064 18.7243 4.08106 2.8511 3.54181 -7.4243 TIMING: 41018000 CPU: 804.636, 0.00855798/step Wall: 804.636, 0.00855798/step, 21.3522 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41018000 1893.4078 10262.0824 6881.4899 82.4823 -67770.7804 -493.9987 0.0000 0.0000 21915.5128 -27229.8037 309.6992 -49145.3166 -27062.1739 310.0484 127.6087 146.5709 312272.0226 -2.9619 -2.5904 PRESSURE: 41018500 -7.40321 304.683 -233.45 304.683 140.843 116.4 -233.45 116.4 -130.086 GPRESSURE: 41018500 109.942 365.296 -181.331 229.363 115.281 140.838 -118.607 195.153 -191.536 PRESSAVG: 41018500 -88.0478 -30.4656 32.9784 -30.4656 105.875 -11.8483 32.9784 -11.8483 37.3405 GPRESSAVG: 41018500 -87.2383 -32.5323 31.7659 -31.2947 104.582 -11.424 33.4862 -13.8468 36.2945 TIMING: 41018500 CPU: 808.957, 0.00864123/step Wall: 808.957, 0.00864123/step, 21.5587 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41018500 1891.3551 10398.8829 6877.5609 82.4339 -67985.0944 -406.0817 0.0000 0.0000 21860.3338 -27280.6094 308.9194 -49140.9433 -27105.6514 310.3838 1.1181 11.2289 311932.7295 18.3892 17.8793 PRESSURE: 41019000 -67.1263 82.0386 -271.699 82.0386 385.877 -304.738 -271.699 -304.738 199.694 GPRESSURE: 41019000 43.2405 28.7153 -304.566 131.059 250.298 -101.221 -264.812 -234.163 289.573 PRESSAVG: 41019000 -57.7889 -24.8595 -50.7225 -24.8595 51.2258 62.9352 -50.7225 62.9352 -19.0594 GPRESSAVG: 41019000 -58.9034 -24.2945 -50.259 -24.3316 52.803 62.5821 -51.4202 63.7309 -17.6924 TIMING: 41019000 CPU: 813.322, 0.00873018/step Wall: 813.322, 0.00873018/step, 21.7794 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41019000 1845.9959 10476.4955 6827.1011 82.3590 -68032.5147 -490.0202 0.0000 0.0000 22029.7864 -27260.7970 311.3140 -49290.5834 -27094.7228 309.3806 172.8150 194.3704 310764.7855 -8.5408 -7.9309 PRESSURE: 41019500 162.62 316.094 -18.823 316.094 -162.427 -95.1204 -18.823 -95.1204 -196.414 GPRESSURE: 41019500 66.4051 220.956 90.8072 284.372 -175.114 -102.269 -257.348 -56.2405 -74.6482 PRESSAVG: 41019500 -51.2086 -9.98695 -30.2722 -9.98695 39.6003 44.7465 -30.2722 44.7465 -6.50466 GPRESSAVG: 41019500 -50.2346 -9.57583 -29.1834 -8.50622 38.9696 47.6507 -30.511 45.9403 -7.05333 TIMING: 41019500 CPU: 817.702, 0.00876065/step Wall: 817.702, 0.00876065/step, 21.8542 hours remaining, 3736.480469 MB of memory in use. ENERGY: 41019500 1891.0062 10358.8656 6835.5893 79.1010 -67979.5441 -499.8250 0.0000 0.0000 21902.7498 -27412.0572 309.5188 -49314.8070 -27239.5268 310.1154 -65.4068 -61.1190 311165.2720 -6.0377 -6.1061 LDB: ============= START OF LOAD BALANCING ============== 819.949 LDB: ============== END OF LOAD BALANCING =============== 819.949 LDB: =============== DONE WITH MIGRATION ================ 819.951 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 820.297 LDB: Largest compute 300 load 0.038648 is 13.1% of average load 0.295996 LDB: Average compute 0.010136 is 3.4% of average load 0.295996 LDB: TIME 820.3 LOAD: AVG 0.295996 MAX 0.328061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.48 MB LDB: TIME 820.303 LOAD: AVG 0.295996 MAX 0.328061 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: TIME 820.308 LOAD: AVG 0.295996 MAX 0.312063 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.48 MB LDB: ============== END OF LOAD BALANCING =============== 820.311 LDB: =============== DONE WITH MIGRATION ================ 820.313 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41020000 WRITING COORDINATES TO RESTART FILE AT STEP 41020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41020000 -12.2808 -179.441 -188.531 -179.441 275.231 -7.93335 -188.531 -7.93335 252.885 GPRESSURE: 41020000 167.861 -185.16 -28.638 -126.089 244.006 -22.245 -181.124 105.271 137.471 PRESSAVG: 41020000 -45.2843 36.7925 15.5955 36.7925 25.1622 57.5134 15.5955 57.5134 -1.30442 GPRESSAVG: 41020000 -43.7703 37.0848 14.991 38.9345 23.6737 57.3214 15.3957 57.8285 -1.75645 TIMING: 41020000 CPU: 822.048, 0.00869098/step Wall: 822.048, 0.00869098/step, 21.6792 hours remaining, 3742.480469 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: 41020000 1889.8413 10378.8602 6835.3963 74.1057 -67865.8263 -559.2111 0.0000 0.0000 21899.3065 -27347.5273 309.4702 -49246.8338 -27170.6232 309.8085 171.9451 183.1127 312088.4713 -7.1422 -7.2843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41020000 PRESSURE: 41020500 -375.622 67.6436 317.764 67.6436 537.409 -109.057 317.764 -109.057 565.515 GPRESSURE: 41020500 -377.593 216.122 209.682 168.92 540.656 -93.3122 147.262 -148.242 599.461 PRESSAVG: 41020500 -74.2581 45.0444 12.2367 45.0444 34.2801 16.9228 12.2367 16.9228 -9.0743 GPRESSAVG: 41020500 -73.1826 44.1223 8.83723 44.618 33.3119 16.0102 14.2601 18.4442 -8.74382 TIMING: 41020500 CPU: 826.309, 0.00852148/step Wall: 826.309, 0.00852148/step, 21.2552 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41020500 1849.3922 10415.7139 6905.5431 72.3402 -67950.5557 -510.2908 0.0000 0.0000 21843.8117 -27374.0454 308.6859 -49217.8571 -27209.3392 309.1619 242.4341 254.1745 311657.3993 -16.3508 -16.2048 PRESSURE: 41021000 -505.383 256.167 -180.58 256.167 -396.287 -72.1422 -180.58 -72.1422 -661.34 GPRESSURE: 41021000 -501.516 203.385 -77.701 279.471 -204.047 -68.8135 22.6991 -43.5789 -710.834 PRESSAVG: 41021000 -15.0289 13.2889 -6.56325 13.2889 11.3944 20.3569 -6.56325 20.3569 17.366 GPRESSAVG: 41021000 -16.315 12.9082 -4.4223 13.1098 11.8613 21.6863 -7.92174 19.6834 17.2673 TIMING: 41021000 CPU: 830.56, 0.00850293/step Wall: 830.56, 0.00850293/step, 21.2077 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41021000 1945.7405 10333.9970 6819.8372 74.8786 -67590.7604 -692.4519 0.0000 0.0000 22080.6191 -27028.1400 312.0324 -49108.7591 -26857.0792 311.1746 -521.0032 -472.1322 311908.6749 4.5772 4.2712 LDB: ============= START OF LOAD BALANCING ============== 833.653 LDB: ============== END OF LOAD BALANCING =============== 833.653 LDB: =============== DONE WITH MIGRATION ================ 833.655 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 834.016 LDB: Largest compute 754 load 0.038074 is 12.4% of average load 0.306223 LDB: Average compute 0.010189 is 3.3% of average load 0.306223 LDB: TIME 834.019 LOAD: AVG 0.306223 MAX 0.339798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.48 MB LDB: TIME 834.021 LOAD: AVG 0.306223 MAX 0.339798 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3742.48 MB LDB: TIME 834.025 LOAD: AVG 0.306223 MAX 0.322892 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3742.48 MB LDB: ============== END OF LOAD BALANCING =============== 834.028 LDB: =============== DONE WITH MIGRATION ================ 834.031 Info: useSync: 1 useProxySync: 0 PRESSURE: 41021500 340.386 237.791 -62.5594 237.791 -756.125 228.567 -62.5594 228.567 211.03 GPRESSURE: 41021500 241.713 195.936 -44.1291 316.6 -680.839 272.624 -119.656 235.813 241.619 PRESSAVG: 41021500 -30.2079 58.1966 18.0428 58.1966 6.12265 39.5795 18.0428 39.5795 -19.5067 GPRESSAVG: 41021500 -28.6888 57.3069 17.8404 58.2512 6.58722 40.0312 18.0662 38.3087 -19.6281 TIMING: 41021500 CPU: 834.865, 0.00860935/step Wall: 834.865, 0.00860935/step, 21.472 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41021500 1858.8730 10348.9030 6903.2175 82.9085 -67571.4605 -620.8184 0.0000 0.0000 22070.5716 -26927.8053 311.8904 -48998.3769 -26753.1692 311.2767 -68.2365 -65.8359 312873.0403 -14.5306 -13.9099 PRESSURE: 41022000 303.102 -135.907 283.664 -135.907 -31.2461 -197.719 283.664 -197.719 117.79 GPRESSURE: 41022000 296.293 -373.859 194.276 -218.289 120.749 -209.203 139.256 -186.789 63.0504 PRESSAVG: 41022000 46.8167 -59.9616 -32.4077 -59.9616 -91.1426 21.2366 -32.4077 21.2366 -25.5266 GPRESSAVG: 41022000 46.8769 -59.1993 -32.3239 -59.2622 -92.4136 20.4801 -34.0353 20.7894 -25.1607 TIMING: 41022000 CPU: 839.158, 0.0085858/step Wall: 839.158, 0.0085858/step, 21.412 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41022000 1856.7314 10397.2048 6881.9760 95.6091 -67769.2795 -483.2649 0.0000 0.0000 22043.2747 -26977.7484 311.5046 -49021.0231 -26810.1668 310.9718 129.8819 160.0308 310672.3197 -23.2842 -23.5658 PRESSURE: 41022500 469.88 24.7417 -241.377 24.7417 42.2254 -414.055 -241.377 -414.055 1122.83 GPRESSURE: 41022500 400.093 4.61323 -88.1358 -131.048 276.922 -349.997 -230.816 -166.562 1018.56 PRESSAVG: 41022500 17.459 25.9019 -7.35194 25.9019 2.0817 67.3891 -7.35194 67.3891 -3.3361 GPRESSAVG: 41022500 18.716 27.0461 -6.44501 27.2691 -1.12668 67.2779 -6.36705 68.282 -3.11988 TIMING: 41022500 CPU: 843.493, 0.00867031/step Wall: 843.493, 0.00867031/step, 21.6216 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41022500 1878.8656 10319.2480 6896.8274 98.1400 -67702.5165 -530.8690 0.0000 0.0000 22088.1176 -26952.1869 312.1383 -49040.3045 -26783.2783 311.3026 544.9790 565.1920 310977.5773 5.4015 4.8231 LDB: ============= START OF LOAD BALANCING ============== 847.471 LDB: ============== END OF LOAD BALANCING =============== 847.471 LDB: =============== DONE WITH MIGRATION ================ 847.472 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 847.815 LDB: Largest compute 754 load 0.036419 is 12.3% of average load 0.295896 LDB: Average compute 0.010152 is 3.4% of average load 0.295896 LDB: TIME 847.817 LOAD: AVG 0.295896 MAX 0.329548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.48 MB LDB: TIME 847.82 LOAD: AVG 0.295896 MAX 0.329548 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3742.48 MB LDB: TIME 847.825 LOAD: AVG 0.295896 MAX 0.312025 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3742.48 MB LDB: ============== END OF LOAD BALANCING =============== 847.827 LDB: =============== DONE WITH MIGRATION ================ 847.829 Info: useSync: 1 useProxySync: 0 PRESSURE: 41023000 286.957 127.595 14.5943 127.595 109.463 30.3881 14.5943 30.3881 385.165 GPRESSURE: 41023000 217.219 121.051 -25.3882 36.9314 276.039 127.065 144.988 159.189 371.99 PRESSAVG: 41023000 16.479 39.9725 3.25984 39.9725 61.3573 17.0981 3.25984 17.0981 -26.0946 GPRESSAVG: 41023000 16.8128 39.122 4.48404 39.7132 61.5099 17.2292 3.99551 17.7406 -26.1664 TIMING: 41023000 CPU: 847.834, 0.00868286/step Wall: 847.834, 0.00868286/step, 21.6517 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41023000 1839.1281 10277.1618 6814.9788 71.2118 -67510.9006 -644.4333 0.0000 0.0000 21894.4783 -27258.3752 309.4019 -49152.8535 -27076.9806 310.4468 260.5282 288.4158 312078.4258 17.2472 17.3854 PRESSURE: 41023500 159.047 -255.305 102.918 -255.305 68.061 458.548 102.918 458.548 746.373 GPRESSURE: 41023500 177.069 -236.179 354.645 -135.537 -9.01056 504.237 164.101 403.139 804.15 PRESSAVG: 41023500 75.7595 -0.989709 -19.118 -0.989709 -28.6869 39.428 -19.118 39.428 -21.1844 GPRESSAVG: 41023500 77.2509 -2.76579 -20.9696 1.03621 -29.1966 38.4011 -19.2555 38.3091 -20.042 TIMING: 41023500 CPU: 852.124, 0.00857875/step Wall: 852.124, 0.00857875/step, 21.3909 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41023500 1865.4654 10319.1758 6886.0331 88.7973 -67946.4853 -453.0426 0.0000 0.0000 21815.5118 -27424.5444 308.2860 -49240.0563 -27262.0157 309.7414 324.4937 324.0695 311111.1902 8.6294 9.3374 PRESSURE: 41024000 738.937 -63.9943 18.3829 -63.9943 529.943 -422.36 18.3829 -422.36 352.526 GPRESSURE: 41024000 760.604 -23.6603 -59.1809 -12.125 515.126 -377.297 81.2873 -330.469 422.798 PRESSAVG: 41024000 91.0312 -2.68968 15.3725 -2.68968 -84.7716 28.7477 15.3725 28.7477 27.1908 GPRESSAVG: 41024000 90.5737 -3.56171 17.4497 -1.78603 -82.57 27.6237 15.1942 29.7822 24.8105 TIMING: 41024000 CPU: 856.406, 0.00856549/step Wall: 856.406, 0.00856549/step, 21.3566 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41024000 1799.5982 10253.1218 6844.7877 91.4262 -67601.0392 -572.9044 0.0000 0.0000 21791.6995 -27393.3102 307.9495 -49185.0097 -27213.9315 309.6668 540.4685 566.1759 311526.4310 11.1501 10.9381 LDB: ============= START OF LOAD BALANCING ============== 861.244 LDB: ============== END OF LOAD BALANCING =============== 861.244 LDB: =============== DONE WITH MIGRATION ================ 861.245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 861.582 LDB: Largest compute 754 load 0.041769 is 14.1% of average load 0.295551 LDB: Average compute 0.010138 is 3.4% of average load 0.295551 LDB: TIME 861.585 LOAD: AVG 0.295551 MAX 0.321329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.48 MB LDB: TIME 861.587 LOAD: AVG 0.295551 MAX 0.321329 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3742.48 MB LDB: TIME 861.591 LOAD: AVG 0.295551 MAX 0.311677 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3742.48 MB LDB: ============== END OF LOAD BALANCING =============== 861.594 LDB: =============== DONE WITH MIGRATION ================ 861.596 Info: useSync: 1 useProxySync: 0 PRESSURE: 41024500 427.277 -130.553 -32.4422 -130.553 -17.146 268.561 -32.4422 268.561 318 GPRESSURE: 41024500 442.435 -128.035 24.9331 -59.3108 5.10445 206.21 -97.1297 253.731 322.118 PRESSAVG: 41024500 93.0014 7.58732 9.0914 7.58732 -119.763 -26.9178 9.0914 -26.9178 2.98033 GPRESSAVG: 41024500 94.5576 8.36918 7.96617 6.26728 -121.699 -26.7432 9.43546 -27.2505 2.88146 TIMING: 41024500 CPU: 860.709, 0.00860481/step Wall: 860.709, 0.00860481/step, 21.4535 hours remaining, 3742.480469 MB of memory in use. ENERGY: 41024500 1850.7911 10271.8746 6840.7369 81.0048 -67896.9582 -486.4675 0.0000 0.0000 21979.4554 -27359.5628 310.6028 -49339.0182 -27196.3705 308.6484 242.7103 256.5524 312643.5573 -7.9271 -8.0865 WRITING COORDINATES TO DCD FILE AT STEP 41025000 WRITING COORDINATES TO RESTART FILE AT STEP 41025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41025000 195.211 -301.394 -117 -301.394 512.611 -104.079 -117 -104.079 814.04 GPRESSURE: 41025000 429.577 -214.752 -106.105 -176.95 267.659 -94.4531 -361.668 20.93 874.673 PRESSAVG: 41025000 65.6574 4.47942 -1.78747 4.47942 -32.0269 -40.4684 -1.78747 -40.4684 13.2179 GPRESSAVG: 41025000 64.781 4.97182 -2.74879 5.70288 -33.7705 -40.5196 -0.0270115 -39.7416 14.475 TIMING: 41025000 CPU: 864.989, 0.00856023/step Wall: 864.989, 0.00856023/step, 21.3411 hours remaining, 3748.480469 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: 41025000 1904.2975 10291.9800 6883.5249 79.7823 -67960.6848 -546.5438 0.0000 0.0000 21971.1364 -27376.5075 310.4852 -49347.6439 -27206.2130 309.4683 507.2871 523.9696 309187.4205 15.6161 15.1618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41025000 PRESSURE: 41025500 332.157 351.74 359.891 351.74 214.516 109.403 359.891 109.403 29.1443 GPRESSURE: 41025500 93.5044 428.326 334.086 375.904 360.051 156.513 123.018 101.843 203.714 PRESSAVG: 41025500 33.3544 0.994876 42.8333 0.994876 -23.2456 -50.6516 42.8333 -50.6516 13.043 GPRESSAVG: 41025500 35.0681 2.42609 45.5125 -1.89906 -24.6039 -49.6483 42.1838 -51.8766 16.2343 TIMING: 41025500 CPU: 869.309, 0.00863949/step Wall: 869.309, 0.00863949/step, 21.5375 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41025500 1838.0743 10473.1484 6877.4574 80.3497 -67830.4792 -571.2115 0.0000 0.0000 21869.8896 -27262.7712 309.0545 -49132.6608 -27090.9493 310.1329 191.9389 219.0898 311311.6070 7.7173 8.8995 LDB: ============= START OF LOAD BALANCING ============== 874.987 LDB: ============== END OF LOAD BALANCING =============== 874.988 LDB: =============== DONE WITH MIGRATION ================ 874.989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 875.337 LDB: Largest compute 754 load 0.038514 is 12.8% of average load 0.299771 LDB: Average compute 0.010180 is 3.4% of average load 0.299771 LDB: TIME 875.34 LOAD: AVG 0.299771 MAX 0.322048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.48 MB LDB: TIME 875.343 LOAD: AVG 0.299771 MAX 0.322048 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: TIME 875.347 LOAD: AVG 0.299771 MAX 0.316156 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: ============== END OF LOAD BALANCING =============== 875.349 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 875.352 PRESSURE: 41026000 18.4743 -93.6702 166.081 -93.6702 355.094 64.0574 166.081 64.0574 -149.034 GPRESSURE: 41026000 171.261 -208.339 176.287 63.0498 157.439 54.049 93.2122 21.6862 -42.6967 PRESSAVG: 41026000 53.3655 1.42935 2.54159 1.42935 -42.6582 55.1375 2.54159 55.1375 39.7739 GPRESSAVG: 41026000 55.2327 -1.49768 2.44243 0.547857 -43.5674 55.6644 -0.244241 51.6261 36.8359 TIMING: 41026000 CPU: 873.63, 0.0086435/step Wall: 873.63, 0.0086435/step, 21.5463 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41026000 1862.8265 10517.2391 6844.2354 88.3929 -67855.4774 -497.7786 0.0000 0.0000 21840.2722 -27200.2898 308.6359 -49040.5621 -27039.5883 310.8711 74.8446 95.3345 309862.8030 16.8271 16.1671 PRESSURE: 41026500 138.43 -583.533 480.176 -583.533 -148.46 -76.3948 480.176 -76.3948 33.7425 GPRESSURE: 41026500 166.598 -607.249 352.403 -556.99 -111.359 -196.354 396.078 -40.793 -16.8101 PRESSAVG: 41026500 -66.0073 -9.01114 -9.25022 -9.01114 -34.7723 -51.4446 -9.25022 -51.4446 -31.2325 GPRESSAVG: 41026500 -66.2888 -9.57887 -9.13007 -7.84081 -35.8763 -53.5565 -7.39513 -49.0376 -30.4152 TIMING: 41026500 CPU: 877.937, 0.00861281/step Wall: 877.937, 0.00861281/step, 21.4686 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41026500 1888.1545 10283.0582 6885.1510 79.0721 -67884.1755 -564.5288 0.0000 0.0000 22009.4734 -27303.7950 311.0270 -49313.2684 -27126.1313 310.1032 7.9039 12.8097 311264.8369 -44.0041 -44.1934 PRESSURE: 41027000 -5.84006 165.173 165.34 165.173 -191.695 274.028 165.34 274.028 281.652 GPRESSURE: 41027000 104.876 275.607 50.643 116.479 -145.472 286.489 109.478 203.201 151.011 PRESSAVG: 41027000 3.56889 -58.6779 40.0861 -58.6779 -45.5205 6.62174 40.0861 6.62174 -21.3513 GPRESSAVG: 41027000 5.28494 -61.0522 38.9851 -60.708 -46.3758 6.0102 41.3453 7.40933 -20.1647 TIMING: 41027000 CPU: 882.209, 0.0085439/step Wall: 882.209, 0.0085439/step, 21.2957 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41027000 1883.2882 10267.5716 6886.3028 74.8680 -67772.7356 -568.8934 0.0000 0.0000 22042.5626 -27187.0358 311.4946 -49229.5985 -27012.3109 310.8942 28.0390 36.8048 310244.3942 -21.1010 -20.4185 PRESSURE: 41027500 -191.701 -179.083 133.639 -179.083 -189.712 -367.487 133.639 -367.487 -325.609 GPRESSURE: 41027500 -138.991 -216.101 71.5718 -150.598 -90.716 -203.695 78.8857 -493.486 -401.32 PRESSAVG: 41027500 54.6488 -5.28482 -42.8294 -5.28482 -42.5943 7.03951 -42.8294 7.03951 -3.79102 GPRESSAVG: 41027500 55.5091 -4.71433 -43.4703 -4.44149 -41.0758 8.29345 -41.2476 7.27758 -4.37073 TIMING: 41027500 CPU: 886.513, 0.00860823/step Wall: 886.513, 0.00860823/step, 21.4548 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41027500 1906.9918 10254.5266 6886.2533 79.9648 -67442.8825 -833.7605 0.0000 0.0000 21883.9085 -27264.9980 309.2526 -49148.9065 -27097.0348 310.0472 -235.6741 -210.3425 311914.0927 2.7545 3.3542 LDB: ============= START OF LOAD BALANCING ============== 888.753 LDB: ============== END OF LOAD BALANCING =============== 888.753 LDB: =============== DONE WITH MIGRATION ================ 888.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 889.111 LDB: Largest compute 1074 load 0.036807 is 12.2% of average load 0.301275 LDB: Average compute 0.010197 is 3.4% of average load 0.301275 LDB: TIME 889.115 LOAD: AVG 0.301275 MAX 0.339293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.48 MB LDB: TIME 889.117 LOAD: AVG 0.301275 MAX 0.339293 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: TIME 889.12 LOAD: AVG 0.301275 MAX 0.317772 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: ============== END OF LOAD BALANCING =============== 889.123 LDB: =============== DONE WITH MIGRATION ================ 889.125 Info: useSync: 1 useProxySync: 0 PRESSURE: 41028000 294.154 -135.844 -90.5851 -135.844 -221.928 -166.298 -90.5851 -166.298 -437.179 GPRESSURE: 41028000 175.346 -3.16268 -107.146 -53.6362 -184.395 -48.6203 51.0906 42.116 -266.56 PRESSAVG: 41028000 39.254 -70.5665 0.346278 -70.5665 -33.2049 26.7193 0.346279 26.7193 -25.5802 GPRESSAVG: 41028000 37.7314 -69.2605 0.360777 -72.7929 -33.5883 25.8233 -1.96003 27.7358 -24.0068 TIMING: 41028000 CPU: 890.86, 0.0086946/step Wall: 890.86, 0.0086946/step, 21.6689 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41028000 1942.8731 10282.2217 6868.4341 74.0224 -67885.3712 -634.1521 0.0000 0.0000 21942.4522 -27409.5198 310.0799 -49351.9720 -27237.5865 310.2501 -121.6507 -91.8698 310508.3372 -6.5104 -6.6212 PRESSURE: 41028500 150.722 -256.999 253.537 -256.999 -50.0945 -27.5412 253.537 -27.5412 -592.423 GPRESSURE: 41028500 85.2942 -311.408 285.959 -92.4175 18.0523 67.7746 188.936 -95.8778 -535.509 PRESSAVG: 41028500 33.2777 -46.7031 -28.4264 -46.7031 -64.1419 -15.3588 -28.4264 -15.3588 -24.1051 GPRESSAVG: 41028500 35.2584 -47.3293 -27.6314 -45.5455 -62.8663 -12.8718 -26.9727 -16.4253 -25.0768 TIMING: 41028500 CPU: 895.174, 0.00862806/step Wall: 895.174, 0.00862806/step, 21.5018 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41028500 1828.3100 10517.1316 6905.5447 73.0274 -67826.8747 -654.2539 0.0000 0.0000 21836.8894 -27320.2255 308.5881 -49157.1149 -27153.3967 309.3715 -163.9320 -144.0543 310991.6123 -18.3231 -17.5616 PRESSURE: 41029000 79.5344 27.5527 -76.2488 27.5527 42.2651 480.122 -76.2488 480.122 -456.993 GPRESSURE: 41029000 0.625068 -63.5393 -382.978 -62.3668 205.263 341.008 -63.4369 239.791 -455.144 PRESSAVG: 41029000 88.0405 71.0379 -4.65046 71.0379 -56.5944 6.71331 -4.65046 6.71331 -16.7429 GPRESSAVG: 41029000 87.6449 70.2892 -6.01869 71.4631 -55.33 8.10598 -6.2012 5.89953 -16.057 TIMING: 41029000 CPU: 899.458, 0.00856736/step Wall: 899.458, 0.00856736/step, 21.3494 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41029000 1894.6421 10489.6562 6864.8093 86.0567 -67611.1306 -801.5822 0.0000 0.0000 21923.7609 -27153.7874 309.8157 -49077.5484 -26980.1466 310.4103 -111.7311 -83.0852 310545.1160 4.9011 5.4193 LDB: ============= START OF LOAD BALANCING ============== 902.573 LDB: ============== END OF LOAD BALANCING =============== 902.573 LDB: =============== DONE WITH MIGRATION ================ 902.575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 902.911 LDB: Largest compute 2960 load 0.037482 is 12.6% of average load 0.297344 LDB: Average compute 0.010178 is 3.4% of average load 0.297344 LDB: TIME 902.913 LOAD: AVG 0.297344 MAX 0.331194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.48 MB LDB: TIME 902.916 LOAD: AVG 0.297344 MAX 0.331194 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: TIME 902.919 LOAD: AVG 0.297344 MAX 0.313396 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: ============== END OF LOAD BALANCING =============== 902.921 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 902.924 PRESSURE: 41029500 -197.129 -196.519 93.6433 -196.519 -486.44 -3.20959 93.6433 -3.20959 99.8082 GPRESSURE: 41029500 -211.53 -263.756 105.158 -247.443 -374.203 -159.941 42.7509 -186.312 -27.3739 PRESSAVG: 41029500 57.5784 49.6242 -30.959 49.6242 -78.6315 55.9488 -30.959 55.9488 8.89742 GPRESSAVG: 41029500 55.3821 50.0805 -29.8769 50.6676 -77.206 55.9333 -31.8539 57.9526 9.62887 TIMING: 41029500 CPU: 903.76, 0.00860443/step Wall: 903.76, 0.00860443/step, 21.4406 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41029500 1849.0688 10343.4198 6776.7889 97.8535 -67874.0546 -515.5663 0.0000 0.0000 22086.3673 -27236.1225 312.1136 -49322.4898 -27056.4829 311.1366 -194.5871 -204.3691 310702.7178 -4.0519 -4.0650 WRITING COORDINATES TO DCD FILE AT STEP 41030000 WRITING COORDINATES TO RESTART FILE AT STEP 41030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41030000 -438.659 93.844 60.4067 93.844 -672.347 -161.031 60.4067 -161.031 -604.803 GPRESSURE: 41030000 -420.88 -69.8195 -75.9612 184.976 -677.704 -164.559 -15.3454 -104.832 -567.239 PRESSAVG: 41030000 23.5453 90.2776 -23.1036 90.2776 1.84137 -39.3175 -23.1036 -39.3175 -8.06204 GPRESSAVG: 41030000 21.8712 88.791 -21.8554 89.2797 1.60818 -39.2827 -22.5819 -39.3394 -5.98881 TIMING: 41030000 CPU: 908.083, 0.00864635/step Wall: 908.083, 0.00864635/step, 21.5438 hours remaining, 3748.480469 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: 41030000 1895.2887 10433.9035 6884.9024 78.9394 -67752.0851 -661.6912 0.0000 0.0000 21952.7560 -27167.9863 310.2255 -49120.7422 -26990.9814 311.4820 -571.9365 -555.2743 310347.6210 5.7749 5.8302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41030000 PRESSURE: 41030500 -230.689 137.031 286.578 137.031 -182.851 -149.735 286.578 -149.735 -1583.69 GPRESSURE: 41030500 -132.424 237.94 196.573 80.6285 -283.807 -64.5357 460.081 -175.288 -1536.31 PRESSAVG: 41030500 1.50811 -29.9031 5.39086 -29.9031 12.9718 -12.8255 5.39086 -12.8255 10.5442 GPRESSAVG: 41030500 2.26673 -28.7833 7.7116 -30.9984 12.2641 -12.8116 6.19542 -11.4626 9.27933 TIMING: 41030500 CPU: 912.397, 0.00862861/step Wall: 912.397, 0.00862861/step, 21.4984 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41030500 1937.8745 10335.6253 6909.3614 105.5196 -67545.1533 -729.8619 0.0000 0.0000 21821.3861 -27165.2482 308.3690 -48986.6344 -26996.7134 311.4324 -665.7445 -650.8477 310995.2361 8.3414 7.9367 LDB: ============= START OF LOAD BALANCING ============== 916.376 LDB: ============== END OF LOAD BALANCING =============== 916.376 LDB: =============== DONE WITH MIGRATION ================ 916.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 916.723 LDB: Largest compute 134 load 0.038913 is 13.0% of average load 0.299637 LDB: Average compute 0.010178 is 3.4% of average load 0.299637 LDB: TIME 916.726 LOAD: AVG 0.299637 MAX 0.322041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.48 MB LDB: TIME 916.728 LOAD: AVG 0.299637 MAX 0.322041 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: TIME 916.731 LOAD: AVG 0.299637 MAX 0.315778 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: ============== END OF LOAD BALANCING =============== 916.733 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 916.736 PRESSURE: 41031000 88.9195 95.9819 118.887 95.9819 262.597 -347.123 118.887 -347.123 301.418 GPRESSURE: 41031000 123.242 41.6535 -71.321 222.333 198.34 -220.296 282.933 -495.335 416.706 PRESSAVG: 41031000 28.977 24.5584 4.87874 24.5584 -8.92754 2.54857 4.87874 2.54857 -7.02212 GPRESSAVG: 41031000 29.1074 22.9596 5.76973 25.5691 -8.43091 6.48403 4.98965 2.78952 -8.55358 TIMING: 41031000 CPU: 916.73, 0.00866469/step Wall: 916.73, 0.00866469/step, 21.5871 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41031000 1849.3890 10318.8432 6859.8221 90.0204 -67796.8275 -581.0536 0.0000 0.0000 21929.7441 -27330.0623 309.9003 -49259.8064 -27161.7439 310.8251 217.6448 246.0959 310898.1445 4.3425 4.0410 PRESSURE: 41031500 181.991 -175.149 68.6449 -175.149 -196.989 -233.245 68.6449 -233.245 65.8563 GPRESSURE: 41031500 294.705 -229.57 93.9591 -199.085 -175.207 -426.304 108.4 -46.8445 50.759 PRESSAVG: 41031500 89.2783 4.36438 17.08 4.36438 -91.2969 28.198 17.08 28.198 -7.07804 GPRESSAVG: 41031500 88.7436 4.78006 16.2793 4.50987 -90.3465 27.0709 17.904 29.3357 -6.24754 TIMING: 41031500 CPU: 921, 0.00854055/step Wall: 921, 0.00854055/step, 21.2766 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41031500 1871.8322 10400.9095 6896.6841 75.5996 -67626.5747 -669.0593 0.0000 0.0000 21901.1718 -27149.4368 309.4965 -49050.6085 -26983.1070 310.4395 16.9530 56.7521 311754.5056 -3.0322 -2.6168 PRESSURE: 41032000 -104.267 -42.8462 266.765 -42.8462 33.7284 280.186 266.765 280.186 -370.629 GPRESSURE: 41032000 -63.9862 -160.316 60.486 -28.0129 53.739 372.527 494.022 473.594 -295.318 PRESSAVG: 41032000 26.8709 -13.5263 -18.2193 -13.5263 -51.0824 30.2009 -18.2193 30.2009 -20.7847 GPRESSAVG: 41032000 26.8415 -15.7151 -17.1375 -14.3226 -52.5126 28.7381 -15.2152 29.7262 -18.5072 TIMING: 41032000 CPU: 925.265, 0.00852899/step Wall: 925.265, 0.00852899/step, 21.2467 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41032000 1915.1510 10139.2074 6860.9914 88.8747 -67688.8982 -561.6449 0.0000 0.0000 21945.7045 -27300.6141 310.1258 -49246.3186 -27121.7294 310.7016 -147.0557 -101.8551 311445.9372 -14.9987 -14.7261 LDB: ============= START OF LOAD BALANCING ============== 930.086 LDB: ============== END OF LOAD BALANCING =============== 930.087 LDB: =============== DONE WITH MIGRATION ================ 930.088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 930.448 LDB: Largest compute 94 load 0.038652 is 12.6% of average load 0.307129 LDB: Average compute 0.010214 is 3.3% of average load 0.307129 LDB: TIME 930.451 LOAD: AVG 0.307129 MAX 0.34197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.48 MB LDB: TIME 930.453 LOAD: AVG 0.307129 MAX 0.34197 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: TIME 930.458 LOAD: AVG 0.307129 MAX 0.323849 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: ============== END OF LOAD BALANCING =============== 930.46 LDB: =============== DONE WITH MIGRATION ================ 930.463 Info: useSync: 1 useProxySync: 0 PRESSURE: 41032500 -324.061 89.5886 -36.0206 89.5886 -256.927 -394.388 -36.0206 -394.388 20.8521 GPRESSURE: 41032500 -243.458 -86.9287 -11.9289 -16.2438 -169.049 -402.571 -148.498 -149.524 -100.584 PRESSAVG: 41032500 76.8053 48.4337 -1.26145 48.4337 -12.5968 -58.4508 -1.26145 -58.4508 22.887 GPRESSAVG: 41032500 79.1503 47.8895 -1.49916 49.4538 -9.94589 -59.1168 -1.00541 -59.2435 21.3711 TIMING: 41032500 CPU: 929.58, 0.00863163/step Wall: 929.58, 0.00863162/step, 21.5011 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41032500 1861.9342 10335.9465 6841.8138 82.7217 -67707.4074 -636.6637 0.0000 0.0000 22276.9510 -26944.7041 314.8068 -49221.6551 -26766.5694 311.3093 -186.7121 -171.0303 310736.9522 29.0318 30.1918 PRESSURE: 41033000 581.839 -11.9496 181.981 -11.9496 4.05203 444.802 181.981 444.802 587.937 GPRESSURE: 41033000 652.072 -257.709 60.9771 64.9063 32.5809 501.726 233.041 236.243 488.227 PRESSAVG: 41033000 104.346 2.57401 40.8016 2.57401 -25.8813 11.4796 40.8016 11.4796 -39.3138 GPRESSAVG: 41033000 105.2 3.33011 39.4703 0.266779 -24.9591 11.87 40.5316 11.2531 -39.0819 TIMING: 41033000 CPU: 933.84, 0.00851939/step Wall: 933.84, 0.00851939/step, 21.2204 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41033000 1844.6601 10473.8964 6922.7959 80.4691 -67829.9079 -558.8469 0.0000 0.0000 21979.3578 -27087.5753 310.6014 -49066.9332 -26911.7112 312.0160 391.2758 390.9599 311086.2022 13.0504 13.7196 PRESSURE: 41033500 -788.649 -11.1019 116.872 -11.1019 47.0967 -151.418 116.872 -151.418 14.0423 GPRESSURE: 41033500 -653.268 124.89 159.425 88.9769 -54.2224 -121.948 173.222 169.85 95.8565 PRESSAVG: 41033500 86.5846 15.5303 -47.8012 15.5303 -73.7056 -30.6233 -47.8012 -30.6233 -12.2071 GPRESSAVG: 41033500 86.0962 18.8536 -47.8101 14.5949 -71.7195 -30.9531 -47.1657 -28.8125 -13.1881 TIMING: 41033500 CPU: 938.13, 0.0085791/step Wall: 938.13, 0.0085791/step, 21.3679 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41033500 1903.0017 10409.1668 6881.0003 80.9205 -67431.3882 -878.0878 0.0000 0.0000 22024.7140 -27010.6725 311.2424 -49035.3866 -26834.4667 311.3965 -242.5035 -203.8780 311053.0046 0.2240 0.3962 LDB: ============= START OF LOAD BALANCING ============== 943.838 LDB: ============== END OF LOAD BALANCING =============== 943.838 LDB: =============== DONE WITH MIGRATION ================ 943.839 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 944.194 LDB: Largest compute 3186 load 0.040840 is 13.4% of average load 0.304667 LDB: Average compute 0.010205 is 3.3% of average load 0.304667 LDB: TIME 944.197 LOAD: AVG 0.304667 MAX 0.334893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.48 MB LDB: TIME 944.199 LOAD: AVG 0.304667 MAX 0.334893 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: TIME 944.203 LOAD: AVG 0.304667 MAX 0.32114 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.48 MB LDB: ============== END OF LOAD BALANCING =============== 944.205 LDB: =============== DONE WITH MIGRATION ================ 944.208 Info: useSync: 1 useProxySync: 0 PRESSURE: 41034000 -652.406 207.008 -343.562 207.008 -137.153 211.4 -343.562 211.4 546.141 GPRESSURE: 41034000 -567.267 119.503 -230.326 232.55 -135.956 96.305 -101.002 212.192 485.851 PRESSAVG: 41034000 55.6524 -45.6077 -17.0008 -45.6077 -19.5775 22.2303 -17.0008 22.2303 5.312 GPRESSAVG: 41034000 57.6202 -44.199 -17.4659 -43.6766 -20.7661 23.5785 -19.3161 23.2648 6.38807 TIMING: 41034000 CPU: 942.495, 0.00873168/step Wall: 942.495, 0.00873168/step, 21.7467 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41034000 1884.4440 10357.2762 6881.3557 73.9942 -67833.0264 -514.7301 0.0000 0.0000 21999.5365 -27151.1500 310.8866 -49150.6865 -26977.0298 310.8881 -81.1390 -72.4574 312264.6464 13.7956 14.4141 PRESSURE: 41034500 -63.0248 -193.731 -91.6109 -193.731 133.575 246.525 -91.6109 246.525 -835.618 GPRESSURE: 41034500 -10.89 -390.43 -19.8545 -195.808 150.571 236.146 21.2583 47.5421 -789.124 PRESSAVG: 41034500 38.953 -5.26685 -37.3162 -5.26685 -24.1977 0.836551 -37.3162 0.836551 -33.3685 GPRESSAVG: 41034500 39.2853 -5.84545 -37.64 -5.68366 -24.3816 1.19926 -38.9059 -1.47224 -32.8517 TIMING: 41034500 CPU: 946.772, 0.00855213/step Wall: 946.772, 0.00855213/step, 21.2984 hours remaining, 3748.480469 MB of memory in use. ENERGY: 41034500 1848.1121 10295.9004 6856.8068 88.2056 -67457.0397 -792.9341 0.0000 0.0000 21993.5935 -27167.3553 310.8026 -49160.9488 -26991.1700 311.0713 -255.0224 -216.4809 311551.1329 -6.2044 -5.9827 WRITING COORDINATES TO DCD FILE AT STEP 41035000 WRITING COORDINATES TO RESTART FILE AT STEP 41035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41035000 311.724 -120.707 -131.826 -120.707 318.301 27.0219 -131.826 27.0219 469.157 GPRESSURE: 41035000 540.297 -156.276 30.6524 -56.4063 215.816 202.905 -360.101 131.919 445.965 PRESSAVG: 41035000 62.9358 -22.2198 -31.6334 -22.2198 -50.577 32.5246 -31.6334 32.5246 -18.1751 GPRESSAVG: 41035000 62.6245 -20.5729 -33.1327 -21.8698 -52.2858 35.088 -31.5993 33.1968 -20.5423 TIMING: 41035000 CPU: 951.088, 0.00863271/step Wall: 951.088, 0.00863271/step, 21.4979 hours remaining, 3748.609375 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: 41035000 1873.5168 10478.9647 6867.6039 88.9503 -67841.7873 -528.7027 0.0000 0.0000 21844.6637 -27216.7907 308.6980 -49061.4545 -27047.0817 310.9425 366.3941 400.6924 310601.7946 -1.9388 -3.4012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41035000 PRESSURE: 41035500 -888.337 -62.9477 -256.421 -62.9477 -264.796 -429.227 -256.421 -429.227 -385.268 GPRESSURE: 41035500 -721.68 -132.246 -262.516 -79.8466 -276.951 -297.594 -200.735 -163.196 -489.649 PRESSAVG: 41035500 0.244568 12.4503 18.3865 12.4503 3.26245 66.3861 18.3865 66.3861 11.2355 GPRESSAVG: 41035500 1.36665 10.9542 18.0781 15.4182 5.23539 65.4702 17.3565 66.0666 11.5004 TIMING: 41035500 CPU: 955.372, 0.0085677/step Wall: 955.372, 0.0085677/step, 21.3348 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41035500 1886.2822 10234.8342 6823.3845 73.8483 -67379.8375 -718.6621 0.0000 0.0000 21986.1348 -27094.0155 310.6972 -49080.1503 -26926.6526 310.4850 -512.8003 -496.0933 313019.0291 4.9142 6.0342 LDB: ============= START OF LOAD BALANCING ============== 957.604 LDB: ============== END OF LOAD BALANCING =============== 957.605 LDB: =============== DONE WITH MIGRATION ================ 957.606 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 957.945 LDB: Largest compute 952 load 0.036919 is 12.4% of average load 0.296567 LDB: Average compute 0.010157 is 3.4% of average load 0.296567 LDB: TIME 957.948 LOAD: AVG 0.296567 MAX 0.327168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 957.95 LOAD: AVG 0.296567 MAX 0.327168 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: TIME 957.954 LOAD: AVG 0.296567 MAX 0.3126 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 957.957 LDB: =============== DONE WITH MIGRATION ================ 957.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41036000 84.8827 230.716 -89.9692 230.716 169.908 -94.878 -89.9692 -94.878 -92.6615 GPRESSURE: 41036000 48.2988 268.057 -96.8494 169.593 167.966 -55.7686 -31.9595 -41.3351 -10.9859 PRESSAVG: 41036000 -23.2701 -31.4395 2.83275 -31.4395 -6.00844 8.31917 2.83275 8.31917 -2.90077 GPRESSAVG: 41036000 -25.5418 -29.252 2.94217 -31.4673 -7.07562 9.47486 3.07863 9.03056 -1.63931 TIMING: 41036000 CPU: 959.62, 0.00849691/step Wall: 959.62, 0.00849691/step, 21.1573 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41036000 1883.9169 10356.7442 6895.2109 76.5592 -67390.3374 -803.8831 0.0000 0.0000 21898.6780 -27083.1113 309.4613 -48981.7893 -26916.1172 310.2472 54.0432 68.4262 310727.3105 -10.7264 -11.4189 PRESSURE: 41036500 -935.692 113.136 84.4227 113.136 -860.139 40.0024 84.4227 40.0024 -215.769 GPRESSURE: 41036500 -966.153 32.6238 -23.5016 157.057 -776.163 -35.3075 105.541 -138.357 -247.254 PRESSAVG: 41036500 80.8571 4.38912 -61.1653 4.38912 -45.2006 39.2345 -61.1653 39.2345 2.76755 GPRESSAVG: 41036500 79.9589 4.62259 -59.9539 3.97014 -44.508 37.8948 -61.9023 36.1416 1.64177 TIMING: 41036500 CPU: 963.91, 0.00857919/step Wall: 963.91, 0.00857918/step, 21.361 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41036500 1872.3073 10162.4639 6860.8503 72.3008 -67365.3569 -806.9463 0.0000 0.0000 21932.8793 -27271.5016 309.9446 -49204.3809 -27095.9353 310.6916 -670.5331 -663.1902 312424.2543 12.8080 12.3642 PRESSURE: 41037000 -778.528 71.5319 -361.484 71.5319 -180.665 212.876 -361.484 212.876 -284.53 GPRESSURE: 41037000 -577.088 170.243 -331.606 -41.3587 -345.324 196.202 -286.473 -149.923 -243.796 PRESSAVG: 41037000 20.2414 28.3343 -50.471 28.3343 -13.8362 24.712 -50.471 24.712 -4.85922 GPRESSAVG: 41037000 20.0831 26.5075 -51.7277 30.1709 -13.1334 24.777 -51.5498 24.5134 -2.31141 TIMING: 41037000 CPU: 968.187, 0.00855522/step Wall: 968.187, 0.00855522/step, 21.3001 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41037000 1849.6894 10370.6968 6857.2719 77.5454 -67652.8160 -688.4429 0.0000 0.0000 21919.7772 -27266.2781 309.7594 -49186.0553 -27098.4047 309.9541 -414.5742 -388.7361 311250.0853 0.5153 1.5461 LDB: ============= START OF LOAD BALANCING ============== 971.294 LDB: ============== END OF LOAD BALANCING =============== 971.295 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 971.296 LDB: ============= START OF LOAD BALANCING ============== 971.648 LDB: Largest compute 754 load 0.043482 is 14.4% of average load 0.301328 LDB: Average compute 0.010207 is 3.4% of average load 0.301328 LDB: TIME 971.651 LOAD: AVG 0.301328 MAX 0.336102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 971.653 LOAD: AVG 0.301328 MAX 0.336102 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: TIME 971.656 LOAD: AVG 0.301328 MAX 0.317728 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 971.659 LDB: =============== DONE WITH MIGRATION ================ 971.661 Info: useSync: 1 useProxySync: 0 PRESSURE: 41037500 189.147 -25.5563 -314.389 -25.5563 364.656 -145.835 -314.389 -145.835 -163.136 GPRESSURE: 41037500 193.74 86.0099 -273.763 107.073 293.385 -212.826 -378.774 -338.929 -117.513 PRESSAVG: 41037500 30.9433 1.08996 -42.6967 1.08996 -33.4296 -10.6445 -42.6967 -10.6445 4.08816 GPRESSAVG: 41037500 27.7324 0.368092 -44.0717 1.21302 -33.9484 -10.1552 -40.8037 -9.38724 4.50418 TIMING: 41037500 CPU: 972.511, 0.00864782/step Wall: 972.511, 0.00864782/step, 21.5295 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41037500 1778.7986 10200.5175 6918.3470 81.7058 -67994.1809 -538.3549 0.0000 0.0000 21895.8623 -27657.3047 309.4215 -49553.1670 -27487.3401 308.9387 130.2223 123.2042 311297.0274 0.5340 -0.5706 PRESSURE: 41038000 -162.449 -106.706 66.0258 -106.706 138.959 -117.773 66.0258 -117.773 67.7048 GPRESSURE: 41038000 -331.462 -205.019 126.383 -28.3726 240.669 110.754 75.9502 -86.9606 208.706 PRESSAVG: 41038000 47.1314 13.429 -12.4477 13.429 -31.6646 -48.3378 -12.4477 -48.3378 -21.2845 GPRESSAVG: 41038000 47.7646 13.4759 -13.4549 14.0997 -33.5153 -47.5513 -12.3522 -48.6971 -18.667 TIMING: 41038000 CPU: 976.861, 0.00869836/step Wall: 976.861, 0.00869836/step, 21.6541 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41038000 1858.9412 10445.9840 6883.5200 84.2620 -67850.5884 -531.3051 0.0000 0.0000 21994.7986 -27114.3877 310.8196 -49109.1863 -26952.9429 310.2256 14.7384 39.3040 310766.6552 -1.9392 -1.4726 PRESSURE: 41038500 343.565 343.712 125.365 343.712 116.296 -414.592 125.365 -414.592 -446.457 GPRESSURE: 41038500 342.886 334.06 94.8199 369.739 179.81 -505.634 30.1172 -412.155 -440.214 PRESSAVG: 41038500 39.0912 29.818 -2.69255 29.818 -42.6735 -4.64511 -2.69255 -4.64511 -20.2405 GPRESSAVG: 41038500 40.9856 28.8988 -1.90691 26.9418 -41.5061 -4.6009 -3.92688 -6.79114 -19.2325 TIMING: 41038500 CPU: 981.166, 0.00861188/step Wall: 981.166, 0.00861188/step, 21.4376 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41038500 1816.2709 10289.7838 6870.1741 76.7050 -67855.2972 -589.9622 0.0000 0.0000 21886.0932 -27506.2323 309.2834 -49392.3255 -27328.6345 309.4181 4.4680 27.4940 309803.7212 -7.9409 -6.5843 LDB: ============= START OF LOAD BALANCING ============== 985.123 LDB: ============== END OF LOAD BALANCING =============== 985.123 LDB: =============== DONE WITH MIGRATION ================ 985.124 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 985.471 LDB: Largest compute 754 load 0.037778 is 12.8% of average load 0.295813 LDB: Average compute 0.010151 is 3.4% of average load 0.295813 LDB: TIME 985.475 LOAD: AVG 0.295813 MAX 0.334091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 985.477 LOAD: AVG 0.295813 MAX 0.334091 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: TIME 985.483 LOAD: AVG 0.295813 MAX 0.311989 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 985.485 LDB: =============== DONE WITH MIGRATION ================ 985.487 Info: useSync: 1 useProxySync: 0 PRESSURE: 41039000 797.962 569.116 382.803 569.116 -275.206 -73.3669 382.803 -73.3669 -256.075 GPRESSURE: 41039000 637.076 441.14 303.54 399.849 -56.8965 -63.3813 418.088 -224.291 -268.127 PRESSAVG: 41039000 32.2033 -11.5421 -12.353 -11.5421 -77.0447 -22.7228 -12.353 -22.7228 30.4888 GPRESSAVG: 41039000 30.4159 -12.3081 -14.5242 -12.4728 -77.0532 -24.4434 -13.8051 -21.6282 29.8901 TIMING: 41039000 CPU: 985.483, 0.00863314/step Wall: 985.483, 0.00863314/step, 21.4893 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41039000 1928.7828 10386.3475 6861.3744 87.1880 -68019.7413 -516.0814 0.0000 0.0000 22050.1619 -27221.9681 311.6020 -49272.1300 -27053.1268 309.3999 88.8936 104.0176 310177.0283 -4.7842 -5.5824 PRESSURE: 41039500 -281.901 366.592 48.2612 366.592 94.9424 -159.623 48.2612 -159.623 -828.692 GPRESSURE: 41039500 -130.615 334.795 -62.3854 168.795 16.129 -283.633 65.9039 -158.027 -874.171 PRESSAVG: 41039500 64.0288 34.0188 -3.36474 34.0188 -1.44203 -46.0787 -3.36474 -46.0787 -1.87635 GPRESSAVG: 41039500 64.2606 33.0149 -3.391 33.2961 -0.952422 -45.397 -3.31602 -45.1305 -2.41939 TIMING: 41039500 CPU: 989.752, 0.00853808/step Wall: 989.752, 0.00853808/step, 21.2515 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41039500 1883.6360 10423.7959 6964.0168 78.1210 -67667.7035 -656.2085 0.0000 0.0000 21878.1096 -27096.2327 309.1706 -48974.3423 -26920.3592 310.9353 -338.5502 -329.5523 311185.2565 20.2368 20.2962 PRESSURE: 41040000 -92.3354 -225.37 133.014 -225.37 -377.947 -97.5279 133.014 -97.5279 -148.537 GPRESSURE: 41040000 -77.7921 -67.8442 120.014 -180.558 -363.377 -171.532 -9.09686 -42.6692 -74.8822 PRESSAVG: 41040000 11.8107 41.2574 -40.7811 41.2574 -28.941 -11.5013 -40.7811 -11.5013 19.3811 GPRESSAVG: 41040000 11.3041 40.1808 -38.6386 40.6642 -28.4185 -12.4435 -41.756 -9.99431 20.2988 TIMING: 41040000 CPU: 994.073, 0.00864231/step Wall: 994.073, 0.0086423/step, 21.5097 hours remaining, 3748.609375 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: 41040000 1902.4588 10355.8432 6806.9065 80.8781 -67819.8537 -632.2387 0.0000 0.0000 21971.8953 -27334.1106 310.4959 -49306.0059 -27169.4852 310.0320 -206.2728 -172.0170 310416.1097 0.7502 1.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41040000 WRITING COORDINATES TO DCD FILE AT STEP 41040000 WRITING COORDINATES TO RESTART FILE AT STEP 41040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 998.943 LDB: ============== END OF LOAD BALANCING =============== 998.943 LDB: =============== DONE WITH MIGRATION ================ 998.944 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 999.291 LDB: Largest compute 952 load 0.038613 is 12.9% of average load 0.298810 LDB: Average compute 0.010185 is 3.4% of average load 0.298810 LDB: TIME 999.294 LOAD: AVG 0.29881 MAX 0.329947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 999.296 LOAD: AVG 0.29881 MAX 0.329947 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: TIME 999.301 LOAD: AVG 0.29881 MAX 0.314914 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 999.304 LDB: =============== DONE WITH MIGRATION ================ 999.305 Info: useSync: 1 useProxySync: 0 PRESSURE: 41040500 -10.4683 369.838 -88.1327 369.838 53.9526 222.434 -88.1327 222.434 413.354 GPRESSURE: 41040500 -83.0058 221.976 -187.865 490.84 48.8008 39.596 -81.5511 5.14269 509.281 PRESSAVG: 41040500 21.585 6.84787 -56.8565 6.84787 5.56464 10.3047 -56.8565 10.3047 44.8892 GPRESSAVG: 41040500 21.5846 5.21005 -59.5891 7.67576 7.89627 10.8256 -56.1947 8.5794 42.6237 TIMING: 41040500 CPU: 998.417, 0.00868676/step Wall: 998.417, 0.00868676/step, 21.6192 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41040500 1921.6646 10420.3793 6895.5910 86.7689 -67894.2261 -464.3868 0.0000 0.0000 21859.4315 -27174.7775 308.9067 -49034.2090 -26997.5844 310.7116 152.2793 158.3587 310464.0620 24.0129 24.0349 PRESSURE: 41041000 296.979 214.919 -139.788 214.919 -76.9672 -320.089 -139.788 -320.089 -16.3919 GPRESSURE: 41041000 284.79 -92.6214 -201.378 203.614 -24.562 -374.817 -217.716 -374.529 -22.917 PRESSAVG: 41041000 -29.5615 48.5504 -46.9273 48.5504 -9.58123 26.2915 -46.9273 26.2915 -33.9045 GPRESSAVG: 41041000 -30.0135 48.3068 -47.7947 47.9518 -10.0006 26.4498 -46.4856 28.115 -31.1932 TIMING: 41041000 CPU: 1002.71, 0.00858314/step Wall: 1002.71, 0.00858314/step, 21.3601 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41041000 1870.0865 10450.6360 6850.5585 86.9745 -67802.8234 -584.3053 0.0000 0.0000 21918.1629 -27210.7104 309.7366 -49128.8732 -27043.0520 310.4330 67.8734 79.1037 311669.2740 -24.3491 -23.7358 PRESSURE: 41041500 142.126 -59.0269 1.15616 -59.0269 -98.4869 -263.974 1.15616 -263.974 -165.09 GPRESSURE: 41041500 56.5208 -14.4958 -74.5425 -37.5637 -17.7949 -120.599 -212.115 -342.38 -202.185 PRESSAVG: 41041500 8.3449 21.0781 -29.7406 21.0781 0.307015 -39.1853 -29.7406 -39.1853 0.45125 GPRESSAVG: 41041500 9.84731 20.6482 -27.6602 20.1417 -1.0933 -37.3367 -30.7535 -36.3689 0.110473 TIMING: 41041500 CPU: 1006.97, 0.00853072/step Wall: 1006.97, 0.00853072/step, 21.2285 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41041500 1888.2499 10520.3398 6855.1193 78.3072 -67668.2002 -807.8158 0.0000 0.0000 22202.9823 -26931.0175 313.7616 -49133.9999 -26754.9049 310.7969 -40.4837 -54.4862 311373.7108 3.0344 2.9548 LDB: ============= START OF LOAD BALANCING ============== 1012.61 LDB: ============== END OF LOAD BALANCING =============== 1012.61 LDB: =============== DONE WITH MIGRATION ================ 1012.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1012.97 LDB: Largest compute 952 load 0.041280 is 13.5% of average load 0.305661 LDB: Average compute 0.010183 is 3.3% of average load 0.305661 LDB: TIME 1012.97 LOAD: AVG 0.305661 MAX 0.335821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 1012.98 LOAD: AVG 0.305661 MAX 0.335821 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: TIME 1012.98 LOAD: AVG 0.305661 MAX 0.322409 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 1012.99 LDB: =============== DONE WITH MIGRATION ================ 1012.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41042000 534.878 -146.567 -185.557 -146.567 -22.9263 179.372 -185.557 179.372 248.913 GPRESSURE: 41042000 502.351 -96.8137 -164.639 -149.38 91.6782 260.493 -234.069 -0.337344 241.621 PRESSAVG: 41042000 -97.7361 21.076 2.3018 21.076 6.67128 -22.012 2.3018 -22.012 11.9555 GPRESSAVG: 41042000 -100.434 20.3567 1.11786 21.4956 6.47998 -21.7317 0.943354 -22.9198 11.6146 TIMING: 41042000 CPU: 1011.26, 0.00857762/step Wall: 1011.26, 0.00857762/step, 21.344 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41042000 1820.3101 10149.5317 6795.4270 86.2969 -67586.9496 -691.9152 0.0000 0.0000 22043.0349 -27384.2643 311.5013 -49427.2992 -27214.2738 310.4557 253.6214 278.5501 311155.7490 -26.3698 -27.4463 PRESSURE: 41042500 382.301 27.4472 270.438 27.4472 393.22 58.3523 270.438 58.3523 -264.95 GPRESSURE: 41042500 418.488 100.287 74.269 -6.67533 399.228 0.277657 298.242 -100.835 -227.493 PRESSAVG: 41042500 32.0864 -45.9849 -11.3133 -45.9849 -56.7493 -43.2342 -11.3133 -43.2342 -8.00158 GPRESSAVG: 41042500 31.9614 -46.2963 -14.3113 -45.1599 -55.5961 -42.7635 -11.111 -44.9892 -7.64577 TIMING: 41042500 CPU: 1015.56, 0.00858831/step Wall: 1015.56, 0.00858831/step, 21.3694 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41042500 1874.6131 10318.7991 6836.1596 94.9273 -67833.0652 -590.4874 0.0000 0.0000 21975.8720 -27323.1815 310.5521 -49299.0535 -27157.8788 309.7499 170.1901 196.7411 310014.6567 -10.8881 -10.4268 PRESSURE: 41043000 -123.4 -85.5442 209.388 -85.5442 -175.554 207.93 209.388 207.93 -455.977 GPRESSURE: 41043000 -95.0187 46.4214 283.431 -93.2989 -290.577 66.2159 229.28 172.685 -317.347 PRESSAVG: 41043000 1.11137 10.0562 3.84735 10.0562 -29.0004 -33.2398 3.84735 -33.2398 26.3293 GPRESSAVG: 41043000 1.38624 9.5823 4.17811 8.84978 -28.9362 -33.6096 4.03329 -33.1969 27.0266 TIMING: 41043000 CPU: 1019.85, 0.0085831/step Wall: 1019.85, 0.0085831/step, 21.3552 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41043000 1908.9190 10333.9924 6850.0839 87.2203 -67966.5300 -521.2088 0.0000 0.0000 21987.1783 -27320.3449 310.7119 -49307.5232 -27148.2652 310.4725 -251.6437 -234.3144 311014.7968 -0.5199 -0.1744 PRESSURE: 41043500 351.086 -15.2762 -152.079 -15.2762 -398.386 194.816 -152.079 194.816 -89.6083 GPRESSURE: 41043500 86.7341 -13.426 -94.8552 11.7068 -93.5614 53.6556 -87.5812 258.135 -107.19 PRESSAVG: 41043500 36.3043 35.9189 -64.2775 35.9189 3.34145 -9.4812 -64.2775 -9.4812 0.101088 GPRESSAVG: 41043500 35.7876 33.3947 -63.6141 35.6971 3.08313 -9.12363 -63.9916 -9.13171 0.56222 TIMING: 41043500 CPU: 1024.15, 0.00861089/step Wall: 1024.15, 0.00861089/step, 21.4232 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41043500 1878.8072 10397.6766 6747.4976 77.3138 -67811.1715 -610.8049 0.0000 0.0000 21980.6635 -27340.0178 310.6199 -49320.6813 -27169.0992 310.1313 -45.6363 -38.0057 309947.4791 13.2489 13.1443 LDB: ============= START OF LOAD BALANCING ============== 1026.39 LDB: ============== END OF LOAD BALANCING =============== 1026.39 LDB: =============== DONE WITH MIGRATION ================ 1026.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1026.75 LDB: Largest compute 952 load 0.039877 is 13.1% of average load 0.303891 LDB: Average compute 0.010195 is 3.4% of average load 0.303891 LDB: TIME 1026.76 LOAD: AVG 0.303891 MAX 0.337675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 1026.76 LOAD: AVG 0.303891 MAX 0.337675 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: TIME 1026.76 LOAD: AVG 0.303891 MAX 0.32054 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 1026.77 LDB: =============== DONE WITH MIGRATION ================ 1026.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41044000 -430.995 -19.9205 114.491 -19.9205 -175.082 -40.6135 114.491 -40.6135 265.507 GPRESSURE: 41044000 -310.014 -17.465 93.6372 -131.716 -228.774 25.3363 140.04 -71.4295 236.121 PRESSAVG: 41044000 36.0244 53.1045 38.9321 53.1045 -43.3729 51.0051 38.9321 51.0051 -0.479163 GPRESSAVG: 41044000 36.9932 53.7899 37.3855 54.2397 -43.2854 50.2425 38.9339 49.6062 -1.47019 TIMING: 41044000 CPU: 1028.46, 0.0086084/step Wall: 1028.46, 0.0086084/step, 21.4158 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41044000 1918.9234 10343.0095 6812.0665 81.0410 -67596.2283 -661.7829 0.0000 0.0000 22111.2564 -26991.7143 312.4653 -49102.9708 -26818.8287 310.9299 -113.5233 -100.8888 310750.1786 -2.6092 -2.5875 PRESSURE: 41044500 -299.117 -241.664 -122.108 -241.664 95.2754 61.477 -122.108 61.477 -82.8236 GPRESSURE: 41044500 -286.801 -247.174 -126.8 -199.033 110.661 -65.8834 -118.687 -71.7643 -34.1469 PRESSAVG: 41044500 6.37858 -80.0738 47.2538 -80.0738 43.0925 47.0891 47.2538 47.0891 -4.44922 GPRESSAVG: 41044500 4.73068 -79.6915 48.747 -82.199 43.7249 46.6896 46.8645 48.9941 -3.49154 TIMING: 41044500 CPU: 1032.72, 0.00853419/step Wall: 1032.72, 0.00853419/step, 21.23 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41044500 1831.9140 10346.5069 6856.2423 76.1929 -67772.1176 -547.9152 0.0000 0.0000 22151.2930 -27057.8837 313.0311 -49209.1767 -26895.1906 312.0112 -95.5551 -70.0956 311680.2085 15.0073 14.9880 WRITING COORDINATES TO DCD FILE AT STEP 41045000 WRITING COORDINATES TO RESTART FILE AT STEP 41045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41045000 140.251 -38.5164 63.7862 -38.5164 -291.8 48.6324 63.7862 48.6324 -57.8227 GPRESSURE: 41045000 274.682 -111.951 -64.6664 -113.341 -237.943 -82.5261 462.706 1.40755 -185.462 PRESSAVG: 41045000 20.2024 -13.7194 -46.1781 -13.7194 16.1457 45.1736 -46.1781 45.1736 7.57798 GPRESSAVG: 41045000 18.6605 -14.8169 -46.5893 -13.0067 18.2533 45.8302 -46.0839 43.0335 8.61723 TIMING: 41045000 CPU: 1037, 0.00855693/step Wall: 1037, 0.00855693/step, 21.2854 hours remaining, 3748.609375 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: 41045000 1864.7133 10232.3744 6871.9423 85.1647 -67998.8169 -446.5662 0.0000 0.0000 22088.4843 -27302.7041 312.1435 -49391.1884 -27114.2960 311.3639 -69.7904 -49.5744 310794.8556 14.6420 15.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41045000 LDB: ============= START OF LOAD BALANCING ============== 1040.09 LDB: ============== END OF LOAD BALANCING =============== 1040.09 LDB: =============== DONE WITH MIGRATION ================ 1040.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1040.44 LDB: Largest compute 754 load 0.037287 is 12.3% of average load 0.303903 LDB: Average compute 0.010181 is 3.3% of average load 0.303903 LDB: TIME 1040.45 LOAD: AVG 0.303903 MAX 0.331861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 1040.45 LOAD: AVG 0.303903 MAX 0.331861 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: TIME 1040.45 LOAD: AVG 0.303903 MAX 0.320456 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 1040.46 LDB: =============== DONE WITH MIGRATION ================ 1040.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41045500 -186.926 108.228 218.635 108.228 -253.551 125.568 218.635 125.568 -156.939 GPRESSURE: 41045500 -233.227 71.7232 198.041 7.22899 -241.783 47.6881 58.5662 126.542 43.4087 PRESSAVG: 41045500 47.965 5.44666 47.1218 5.44666 -19.2335 24.4641 47.1218 24.4641 8.15703 GPRESSAVG: 41045500 47.9649 2.49053 46.5762 3.99102 -19.7021 24.0157 45.9205 25.7161 9.21734 TIMING: 41045500 CPU: 1041.29, 0.00858115/step Wall: 1041.29, 0.00858116/step, 21.3444 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41045500 1831.4092 10512.0646 6790.1466 88.0637 -67605.4586 -849.2230 0.0000 0.0000 22082.6542 -27150.3433 312.0611 -49232.9975 -26983.8020 310.7371 -199.1387 -143.8673 310966.4614 12.2962 12.4934 PRESSURE: 41046000 -201.707 246.7 122.051 246.7 397.068 -522.259 122.051 -522.259 207.57 GPRESSURE: 41046000 -42.3021 303.698 65.0865 299.808 383.659 -395.56 195.923 -490.424 191.421 PRESSAVG: 41046000 -2.72011 -56.6271 21.1294 -56.6271 -50.5061 43.9986 21.1294 43.9986 -17.0804 GPRESSAVG: 41046000 -1.42703 -57.4543 23.105 -56.7503 -51.1475 45.0261 18.8314 43.4508 -18.3385 TIMING: 41046000 CPU: 1045.59, 0.00858311/step Wall: 1045.59, 0.0085831/step, 21.3481 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41046000 1866.5144 10295.4180 6872.5013 80.3893 -67691.2941 -672.7613 0.0000 0.0000 22006.0703 -27243.1622 310.9789 -49249.2325 -27069.6814 310.5277 134.3103 177.5927 310854.4965 -23.4356 -23.6377 PRESSURE: 41046500 -277.228 54.2712 63.8506 54.2712 -499.796 -193.255 63.8506 -193.255 214.818 GPRESSURE: 41046500 -40.8214 105.265 144.291 -12.6391 -512.17 61.728 98.019 -278.441 17.2332 PRESSAVG: 41046500 -37.4906 17.1862 -32.8373 17.1862 35.7957 -17.2769 -32.8373 -17.2769 -2.78142 GPRESSAVG: 41046500 -38.2911 17.2243 -30.893 18.9995 37.5888 -17.5242 -30.9567 -15.4906 -4.32577 TIMING: 41046500 CPU: 1049.9, 0.00861997/step Wall: 1049.9, 0.00861997/step, 21.4386 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41046500 1861.1333 10371.2107 6823.8367 72.3963 -67797.8624 -506.4023 0.0000 0.0000 22178.9382 -26996.7494 313.4218 -49175.6877 -26819.7218 310.5419 -187.4022 -178.5861 310160.6409 -1.4921 -1.6760 LDB: ============= START OF LOAD BALANCING ============== 1053.85 LDB: ============== END OF LOAD BALANCING =============== 1053.85 LDB: =============== DONE WITH MIGRATION ================ 1053.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1054.19 LDB: Largest compute 2942 load 0.038665 is 13.0% of average load 0.297279 LDB: Average compute 0.010175 is 3.4% of average load 0.297279 LDB: TIME 1054.19 LOAD: AVG 0.297279 MAX 0.324738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 1054.2 LOAD: AVG 0.297279 MAX 0.324738 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: TIME 1054.2 LOAD: AVG 0.297279 MAX 0.313509 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 1054.2 LDB: =============== DONE WITH MIGRATION ================ 1054.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41047000 -232.477 264.633 -94.8072 264.633 -152.601 101.304 -94.8072 101.304 -88.5425 GPRESSURE: 41047000 -111.115 22.6348 -126.434 147.882 15.9916 106.85 -75.2022 120.063 -238.936 PRESSAVG: 41047000 50.4893 45.1389 8.64677 45.1389 -25.095 2.25696 8.64677 2.25696 14.5049 GPRESSAVG: 41047000 51.1776 44.0832 7.99309 48.3895 -25.9864 0.901962 7.94248 3.73356 13.3459 TIMING: 41047000 CPU: 1054.18, 0.00856451/step Wall: 1054.18, 0.00856451/step, 21.2995 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41047000 1906.8844 10355.6816 6790.2665 85.0955 -67731.3820 -564.3184 0.0000 0.0000 21791.3786 -27366.3937 307.9450 -49157.7723 -27197.3092 311.1863 -157.8734 -111.3530 310808.2961 13.2997 12.8457 PRESSURE: 41047500 125.542 19.4292 -216.264 19.4292 103.787 -141.832 -216.264 -141.832 254.251 GPRESSURE: 41047500 248.98 15.5662 -53.7556 106.462 171.992 -294.084 -307.038 55.1256 152.998 PRESSAVG: 41047500 -1.65404 24.3833 37.748 24.3833 -46.2818 -48.0654 37.748 -48.0654 10.8863 GPRESSAVG: 41047500 -0.559712 24.2845 39.2151 22.7843 -46.9899 -48.1981 35.7065 -48.6934 11.3259 TIMING: 41047500 CPU: 1058.46, 0.0085621/step Wall: 1058.46, 0.0085621/step, 21.2923 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41047500 1922.6190 10315.4943 6824.3728 84.7835 -67672.6738 -473.9079 0.0000 0.0000 22060.5426 -26938.7694 311.7487 -48999.3120 -26770.8486 310.3133 161.1932 191.3233 312375.6740 -12.3498 -12.0746 PRESSURE: 41048000 456.091 114.702 419.932 114.702 -305.457 -413.292 419.932 -413.292 601.699 GPRESSURE: 41048000 265.015 283.586 466.438 -4.65564 -144.204 -267.438 293.156 -433.128 683.559 PRESSAVG: 41048000 43.6846 -1.18263 51.9569 -1.18263 -114.784 8.72171 51.9569 8.72171 -12.3039 GPRESSAVG: 41048000 45.8462 -0.925826 51.1314 -1.03492 -114.933 10.7985 49.847 6.68999 -10.5623 TIMING: 41048000 CPU: 1062.72, 0.00852253/step Wall: 1062.72, 0.00852253/step, 21.1927 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41048000 1835.6684 10380.6359 6871.1873 86.3338 -67869.3011 -514.4887 0.0000 0.0000 22011.8962 -27198.0684 311.0612 -49209.9645 -27020.2717 311.6076 250.7777 268.1234 310539.5161 -27.8011 -26.5498 LDB: ============= START OF LOAD BALANCING ============== 1067.54 LDB: ============== END OF LOAD BALANCING =============== 1067.54 LDB: =============== DONE WITH MIGRATION ================ 1067.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1067.9 LDB: Largest compute 952 load 0.040069 is 13.2% of average load 0.303644 LDB: Average compute 0.010206 is 3.4% of average load 0.303644 LDB: TIME 1067.91 LOAD: AVG 0.303644 MAX 0.339803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 1067.91 LOAD: AVG 0.303644 MAX 0.339803 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.61 MB LDB: TIME 1067.91 LOAD: AVG 0.303644 MAX 0.320266 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 1067.92 LDB: =============== DONE WITH MIGRATION ================ 1067.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41048500 -487.941 27.6531 -283.541 27.6531 -8.02058 -125.366 -283.541 -125.366 756.954 GPRESSURE: 41048500 -392.248 -83.8024 -32.6787 -84.9043 -16.5633 -198.549 -95.7218 -296.232 783.342 PRESSAVG: 41048500 83.2621 -12.0959 57.1931 -12.0959 -66.8959 23.6691 57.1931 23.6691 -13.4565 GPRESSAVG: 41048500 84.3569 -14.2518 58.119 -13.2948 -67.4327 21.7963 55.1249 22.9514 -12.3011 TIMING: 41048500 CPU: 1067.03, 0.00862083/step Wall: 1067.03, 0.00862083/step, 21.4359 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41048500 1883.1182 10431.2513 6834.4989 81.9391 -67679.9439 -707.2508 0.0000 0.0000 21685.4817 -27470.9055 306.4485 -49156.3872 -27304.3492 309.8234 86.9974 124.8435 310910.6187 0.9699 1.5410 PRESSURE: 41049000 -115.905 -113.747 446.543 -113.747 561.047 142.735 446.543 142.735 -93.6502 GPRESSURE: 41049000 72.8197 80.2675 399.824 9.06816 464.328 98.8582 616.74 137.881 -141.442 PRESSAVG: 41049000 -45.4347 -21.4092 57.9713 -21.4092 75.6254 6.16205 57.9713 6.16205 -7.73891 GPRESSAVG: 41049000 -45.3026 -20.8439 59.2026 -20.0509 74.5668 6.84146 59.5444 4.61271 -6.88095 TIMING: 41049000 CPU: 1071.28, 0.00849762/step Wall: 1071.28, 0.00849762/step, 21.1284 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41049000 1845.3672 10406.5609 6807.0685 76.4884 -67668.5288 -640.2056 0.0000 0.0000 22026.8729 -27146.3765 311.2729 -49173.2494 -26964.5261 310.5648 117.1638 131.9017 311431.3934 7.4839 7.4611 PRESSURE: 41049500 215.686 88.2979 233.525 88.2979 285.631 -116.881 233.525 -116.881 15.2123 GPRESSURE: 41049500 301.572 -123.425 317.118 105.64 262.281 -88.1857 210.702 -103.117 -41.8426 PRESSAVG: 41049500 18.0639 -45.7161 54.8596 -45.7161 -21.5568 -45.5851 54.8596 -45.5851 -16.7429 GPRESSAVG: 41049500 18.6962 -48.2933 54.7728 -44.0047 -21.0737 -46.4411 58.2473 -45.5355 -16.5084 TIMING: 41049500 CPU: 1075.57, 0.00858456/step Wall: 1075.57, 0.00858456/step, 21.3434 hours remaining, 3748.609375 MB of memory in use. ENERGY: 41049500 1875.8371 10390.4846 6855.3198 82.7338 -67490.9484 -713.9328 0.0000 0.0000 22003.2800 -26997.2257 310.9395 -49000.5057 -26823.8729 311.5644 172.1764 174.0035 310169.9090 -6.7453 -6.2953 LDB: ============= START OF LOAD BALANCING ============== 1081.24 LDB: ============== END OF LOAD BALANCING =============== 1081.24 LDB: =============== DONE WITH MIGRATION ================ 1081.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1081.59 LDB: Largest compute 952 load 0.039102 is 12.8% of average load 0.305778 LDB: Average compute 0.010248 is 3.4% of average load 0.305778 LDB: TIME 1081.6 LOAD: AVG 0.305778 MAX 0.329785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.61 MB LDB: TIME 1081.6 LOAD: AVG 0.305778 MAX 0.329785 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: TIME 1081.6 LOAD: AVG 0.305778 MAX 0.322471 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3748.61 MB LDB: ============== END OF LOAD BALANCING =============== 1081.61 LDB: =============== DONE WITH MIGRATION ================ 1081.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41050000 WRITING COORDINATES TO RESTART FILE AT STEP 41050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41050000 -227.037 276.043 -165.154 276.043 394.378 -63.0545 -165.154 -63.0545 57.0107 GPRESSURE: 41050000 -168.802 253.569 -95.0486 266.737 351.681 40.1329 -201.118 13.6496 50.485 PRESSAVG: 41050000 101.137 -9.97712 62.4498 -9.97712 -55.5575 -22.5837 62.4498 -22.5837 26.9267 GPRESSAVG: 41050000 101.448 -10.2498 62.2579 -10.9291 -55.1244 -23.6062 59.831 -23.0806 27.1758 TIMING: 41050000 CPU: 1079.9, 0.00864788/step Wall: 1079.9, 0.00864788/step, 21.4996 hours remaining, 3754.609375 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: 41050000 1878.5068 10369.4851 6862.3449 76.3956 -67747.4823 -548.8232 0.0000 0.0000 21924.5820 -27184.9911 309.8273 -49109.5731 -27013.3187 311.7576 74.7841 77.7880 311128.8123 24.1686 24.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41050000 PRESSURE: 41050500 -430.45 32.1725 144.812 32.1725 -10.558 239.787 144.812 239.787 -777.377 GPRESSURE: 41050500 -331.674 233.305 251.621 148.462 -92.6448 163.858 330.821 149.979 -777.764 PRESSAVG: 41050500 45.5412 -25.6201 55.0277 -25.6201 2.06238 36.6264 55.0277 36.6264 16.8505 GPRESSAVG: 41050500 45.6902 -27.1422 55.6758 -26.0687 1.83543 37.3616 55.5482 36.5711 17.3654 TIMING: 41050500 CPU: 1084.18, 0.00856248/step Wall: 1084.18, 0.00856248/step, 21.2861 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41050500 1891.4615 10346.4648 6875.3142 78.9484 -67380.4994 -874.9742 0.0000 0.0000 22010.1999 -27053.0848 311.0372 -49063.2847 -26892.8153 310.1747 -406.1283 -400.6945 311262.9209 21.4847 21.6303 PRESSURE: 41051000 -6.32826 -179.49 -250.134 -179.49 566.276 177.074 -250.134 177.074 -857.123 GPRESSURE: 41051000 85.8442 -94.9905 -304.405 -41.5998 483.031 137.637 -49.4402 37.1229 -717.475 PRESSAVG: 41051000 46.2048 7.72928 57.4632 7.72928 -136.89 -38.8654 57.4632 -38.8654 -2.36725 GPRESSAVG: 41051000 45.3166 7.79339 57.2925 9.0562 -136.085 -38.0219 59.9269 -38.5816 -3.13805 TIMING: 41051000 CPU: 1088.44, 0.00851933/step Wall: 1088.44, 0.00851933/step, 21.1776 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41051000 1889.4939 10444.1105 6833.6645 85.7467 -67956.0120 -507.1989 0.0000 0.0000 21763.9488 -27446.2467 307.5573 -49210.1954 -27276.7749 310.0201 -99.0587 -49.5334 310554.0226 -31.0176 -31.3022 PRESSURE: 41051500 399.158 -58.494 -77.3767 -58.494 392.843 -216.201 -77.3767 -216.201 295.53 GPRESSURE: 41051500 572.514 -147.481 -215.42 115 368.733 -216.485 -69.6647 -93.9097 233.225 PRESSAVG: 41051500 10.4115 25.359 52.1076 25.359 -32.3486 -0.885357 52.1076 -0.885357 23.3255 GPRESSAVG: 41051500 9.5817 24.5668 51.8462 25.5218 -31.9301 -1.11323 50.2048 -0.743531 22.7943 TIMING: 41051500 CPU: 1092.72, 0.00857723/step Wall: 1092.72, 0.00857723/step, 21.3204 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41051500 1847.8776 10402.8689 6821.0912 72.5058 -67923.0242 -466.0022 0.0000 0.0000 22132.6868 -27111.9960 312.7682 -49244.6828 -26942.2965 309.8379 362.5105 391.4907 310387.8273 0.4628 0.1486 LDB: ============= START OF LOAD BALANCING ============== 1094.96 LDB: ============== END OF LOAD BALANCING =============== 1094.96 LDB: =============== DONE WITH MIGRATION ================ 1094.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1095.3 LDB: Largest compute 754 load 0.041964 is 14.1% of average load 0.297705 LDB: Average compute 0.010211 is 3.4% of average load 0.297705 LDB: TIME 1095.3 LOAD: AVG 0.297705 MAX 0.319467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1095.3 LOAD: AVG 0.297705 MAX 0.319467 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1095.3 LOAD: AVG 0.297705 MAX 0.314026 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1095.31 LDB: =============== DONE WITH MIGRATION ================ 1095.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41052000 141.753 -38.7859 -370.631 -38.7859 -22.8887 260.368 -370.631 260.368 -666.136 GPRESSURE: 41052000 209.851 -20.22 -266.787 47.9215 -95.0275 228.078 -334.318 194.39 -607.001 PRESSAVG: 41052000 -72.6538 13.6197 44.8785 13.6197 -17.1581 -23.0205 44.8785 -23.0205 -26.9959 GPRESSAVG: 41052000 -73.4948 15.7564 44.5079 10.225 -17.2766 -24.0658 48.3849 -23.6443 -25.9082 TIMING: 41052000 CPU: 1097, 0.00855194/step Wall: 1097, 0.00855194/step, 21.2563 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41052000 1875.3648 10273.4042 6819.4833 78.5141 -67807.8522 -479.4397 0.0000 0.0000 22112.3014 -27128.2241 312.4801 -49240.5254 -26950.8065 311.5852 -182.4240 -164.0591 311095.8840 -38.9359 -38.8932 PRESSURE: 41052500 48.7899 35.3601 607.61 35.3601 -50.7044 135.088 607.61 135.088 419.218 GPRESSURE: 41052500 -38.3408 -106.878 468.548 177.58 115.144 67.4505 361.344 65.7497 389.459 PRESSAVG: 41052500 -79.0919 48.7844 -2.97437 48.7844 68.6035 58.3111 -2.97437 58.3111 -0.55719 GPRESSAVG: 41052500 -77.8053 50.2285 -3.04686 49.76 67.7552 57.1556 -1.73201 57.4394 -1.17001 TIMING: 41052500 CPU: 1101.26, 0.00852557/step Wall: 1101.26, 0.00852557/step, 21.1896 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41052500 1863.0977 10285.8636 6817.1294 88.3993 -67743.9169 -511.9498 0.0000 0.0000 22000.6212 -27200.7556 310.9019 -49201.3768 -27020.9089 310.4228 139.1012 155.4206 312509.7115 -3.6819 -3.7400 PRESSURE: 41053000 -675.878 374.32 124.505 374.32 -68.6412 -255.845 124.505 -255.845 -157.378 GPRESSURE: 41053000 -690.941 194.455 267.954 105.698 -133.807 -2.5929 259.973 -215.827 -79.3951 PRESSAVG: 41053000 -16.2533 11.2188 46.6445 11.2188 71.2405 8.5871 46.6445 8.5871 19.6542 GPRESSAVG: 41053000 -16.5184 8.84451 44.353 11.8349 71.1365 6.30738 44.0416 9.65122 18.3522 TIMING: 41053000 CPU: 1105.54, 0.00855755/step Wall: 1105.54, 0.00855755/step, 21.2679 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41053000 1904.2419 10312.3337 6853.0146 84.5418 -67653.4431 -751.5040 0.0000 0.0000 22047.7380 -27203.0771 311.5677 -49250.8151 -27026.7074 311.1083 -300.6322 -301.3811 311002.9069 24.8805 24.3234 LDB: ============= START OF LOAD BALANCING ============== 1108.63 LDB: ============== END OF LOAD BALANCING =============== 1108.63 LDB: =============== DONE WITH MIGRATION ================ 1108.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1108.98 LDB: Largest compute 952 load 0.040476 is 13.3% of average load 0.303506 LDB: Average compute 0.010228 is 3.4% of average load 0.303506 LDB: TIME 1108.99 LOAD: AVG 0.303506 MAX 0.33115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1108.99 LOAD: AVG 0.303506 MAX 0.33115 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1108.99 LOAD: AVG 0.303506 MAX 0.320116 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1109 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1109 PRESSURE: 41053500 -160.526 -394.332 509.763 -394.332 -383.41 -347.487 509.763 -347.487 -386.029 GPRESSURE: 41053500 -60.6188 -112.887 390.8 -303.281 -367.742 -380.287 488.312 -40.9671 -455.83 PRESSAVG: 41053500 -7.5019 -11.2918 -9.46063 -11.2918 -25.2233 -18.9644 -9.46063 -18.9644 -13.3599 GPRESSAVG: 41053500 -7.96881 -8.02415 -8.12088 -12.166 -24.425 -19.3606 -10.812 -19.0103 -15.0105 TIMING: 41053500 CPU: 1109.84, 0.00859905/step Wall: 1109.84, 0.00859905/step, 21.3698 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41053500 1810.9767 10407.9070 6848.4677 84.0118 -67588.8706 -663.1904 0.0000 0.0000 21896.3940 -27204.3039 309.4290 -49100.6979 -27031.2111 309.6498 -309.9883 -294.7305 311323.0624 -15.3617 -15.8014 PRESSURE: 41054000 94.8286 165.099 108.903 165.099 474.124 -334.587 108.903 -334.587 418.808 GPRESSURE: 41054000 188.002 82.7529 -3.71523 102.214 582.731 -372.423 -112.552 -374.763 310.772 PRESSAVG: 41054000 -9.55773 10.8652 -7.33354 10.8652 12.6995 35.8166 -7.33354 35.8166 -8.2722 GPRESSAVG: 41054000 -10.5258 10.9066 -8.72644 11.5237 10.9885 34.8891 -7.11552 34.8131 -9.10083 TIMING: 41054000 CPU: 1114.08, 0.0084679/step Wall: 1114.08, 0.0084679/step, 21.0427 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41054000 1800.5359 10231.0314 6906.7198 85.9623 -67926.7874 -382.2137 0.0000 0.0000 22015.2045 -27269.5471 311.1080 -49284.7516 -27094.4588 310.8548 329.2537 360.5014 310860.9545 -1.7102 -2.8794 PRESSURE: 41054500 340.584 352.963 369.97 352.963 421.51 50.9986 369.97 50.9986 353.451 GPRESSURE: 41054500 391.61 385.841 271.677 182.912 555.869 -35.4247 195.399 -21.2448 278.524 PRESSAVG: 41054500 13.4084 42.2854 -14.528 42.2854 33.205 -50.493 -14.528 -50.493 3.20582 GPRESSAVG: 41054500 13.0309 41.7455 -13.5581 43.5289 33.3771 -50.8972 -13.9017 -49.9719 3.92555 TIMING: 41054500 CPU: 1118.33, 0.00851334/step Wall: 1118.33, 0.00851334/step, 21.1545 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41054500 1858.4791 10341.8034 6869.7471 82.5446 -68025.2981 -377.2892 0.0000 0.0000 21999.3972 -27250.6161 310.8846 -49250.0133 -27086.7909 309.8172 371.8484 408.6679 310098.4202 16.6064 16.7779 LDB: ============= START OF LOAD BALANCING ============== 1122.28 LDB: ============== END OF LOAD BALANCING =============== 1122.28 LDB: =============== DONE WITH MIGRATION ================ 1122.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1122.62 LDB: Largest compute 952 load 0.040905 is 13.7% of average load 0.298367 LDB: Average compute 0.010231 is 3.4% of average load 0.298367 LDB: TIME 1122.62 LOAD: AVG 0.298367 MAX 0.319373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1122.62 LOAD: AVG 0.298367 MAX 0.319373 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1122.63 LOAD: AVG 0.298367 MAX 0.314617 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1122.63 LDB: =============== DONE WITH MIGRATION ================ 1122.63 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41055000 WRITING COORDINATES TO RESTART FILE AT STEP 41055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41055000 119.084 -449.072 175.604 -449.072 -23.8074 510.429 175.604 510.429 41.2615 GPRESSURE: 41055000 203.943 -290.884 -15.7341 -453.576 34.4156 539.36 -21.9179 398.834 2.36387 PRESSAVG: 41055000 11.0499 66.5586 34.9581 66.5586 13.4261 14.8933 34.9581 14.8933 1.86153 GPRESSAVG: 41055000 10.542 67.5323 33.8605 67.0002 13.3891 14.2585 36.3829 15.1982 3.40477 TIMING: 41055000 CPU: 1122.62, 0.00857152/step Wall: 1122.62, 0.00857152/step, 21.2979 hours remaining, 3754.609375 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: 41055000 1923.7897 10266.3047 6934.1561 77.9562 -67889.6931 -534.3217 0.0000 0.0000 21808.4856 -27413.3224 308.1867 -49221.8080 -27238.9356 309.6488 45.5127 80.2407 311089.8155 8.7792 9.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41055000 PRESSURE: 41055500 69.3191 116.514 439.466 116.514 629.395 -130.827 439.466 -130.827 121.488 GPRESSURE: 41055500 97.9893 29.4742 454.663 116.017 636.559 -187.042 219.826 19.2204 143.434 PRESSAVG: 41055500 31.4004 -26.2719 -3.05941 -26.2719 -3.26166 -46.7314 -3.05941 -46.7314 39.326 GPRESSAVG: 41055500 31.0374 -27.5243 -2.98611 -25.9387 -3.3593 -47.6322 -4.50083 -46.3029 38.0038 TIMING: 41055500 CPU: 1126.89, 0.0085379/step Wall: 1126.89, 0.0085379/step, 21.2131 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41055500 1861.1319 10231.0162 6885.4729 80.1946 -67895.4702 -423.4851 0.0000 0.0000 21815.4362 -27445.7035 308.2849 -49261.1397 -27283.1580 309.4703 273.4006 292.6606 311149.1231 22.4882 21.8939 PRESSURE: 41056000 -261.181 185.543 -234.655 185.543 -30.0222 89.5421 -234.655 89.5421 351.406 GPRESSURE: 41056000 -435.032 148.169 -130.666 142.683 34.7999 -61.7488 -304.805 32.3118 511.609 PRESSAVG: 41056000 38.021 50.9125 1.65244 50.9125 -26.9591 -31.6818 1.65244 -31.6818 29.6119 GPRESSAVG: 41056000 39.3318 51.7658 1.36568 51.4029 -26.6295 -31.2703 -0.126427 -33.3452 27.64 TIMING: 41056000 CPU: 1131.18, 0.0085795/step Wall: 1131.18, 0.0085795/step, 21.3153 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41056000 1875.7287 10224.3013 6899.9072 83.3188 -67969.3629 -528.2104 0.0000 0.0000 21831.0573 -27583.2601 308.5057 -49414.3174 -27399.8439 308.9952 20.0678 37.1258 311187.3818 13.5579 13.4474 LDB: ============= START OF LOAD BALANCING ============== 1135.97 LDB: ============== END OF LOAD BALANCING =============== 1135.97 LDB: =============== DONE WITH MIGRATION ================ 1135.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1136.31 LDB: Largest compute 952 load 0.040953 is 13.8% of average load 0.296073 LDB: Average compute 0.010153 is 3.4% of average load 0.296073 LDB: TIME 1136.31 LOAD: AVG 0.296073 MAX 0.321185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1136.31 LOAD: AVG 0.296073 MAX 0.321185 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1136.32 LOAD: AVG 0.296073 MAX 0.312224 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1136.32 LDB: =============== DONE WITH MIGRATION ================ 1136.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41056500 138.104 -54.1479 -298.666 -54.1479 91.8114 -289.51 -298.666 -289.51 375.459 GPRESSURE: 41056500 120.57 273.75 -195.647 5.35693 319.535 -321.149 -194.952 -419.008 275.179 PRESSAVG: 41056500 11.4482 44.0309 -36.8636 44.0309 -12.6752 -73.6422 -36.8636 -73.6422 3.43564 GPRESSAVG: 41056500 10.6109 44.4099 -39.144 44.2223 -13.6159 -73.7396 -36.4862 -72.6499 3.22202 TIMING: 41056500 CPU: 1135.46, 0.0085617/step Wall: 1135.46, 0.0085617/step, 21.2699 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41056500 1866.8801 10343.1297 6875.0339 84.9560 -67845.7702 -575.9715 0.0000 0.0000 21951.4294 -27300.3126 310.2067 -49251.7420 -27127.9760 308.5902 201.7915 238.4281 311449.7402 0.7362 0.0723 PRESSURE: 41057000 75.1337 -155.513 226.334 -155.513 238.809 -372.774 226.334 -372.774 258.796 GPRESSURE: 41057000 76.4194 57.6803 203.876 -152.964 318.851 -361.264 -124.072 -411.962 260.629 PRESSAVG: 41057000 27.8098 -30.0421 -36.9061 -30.0421 -11.2215 6.69704 -36.9061 6.69704 12.9959 GPRESSAVG: 41057000 29.2913 -31.3873 -36.2134 -30.6358 -12.9366 7.55123 -36.0654 4.88411 13.6849 TIMING: 41057000 CPU: 1139.7, 0.00848892/step Wall: 1139.7, 0.00848892/step, 21.0879 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41057000 1824.0359 10374.8381 6856.1373 92.6608 -67880.3525 -483.9382 0.0000 0.0000 21974.4959 -27242.1227 310.5327 -49216.6186 -27073.9465 310.9205 190.9129 218.6330 310289.9111 9.8614 10.0132 PRESSURE: 41057500 -502.905 339.686 10.8409 339.686 -85.5761 -290.263 10.8409 -290.263 -194.47 GPRESSURE: 41057500 -388.115 336.619 20.3949 345.252 -237.845 -332.5 219.296 -266.135 -134.328 PRESSAVG: 41057500 -45.9191 -0.511738 8.16899 -0.511738 -4.3966 6.35829 8.16899 6.35829 26.1813 GPRESSAVG: 41057500 -45.7277 -2.61419 7.58438 0.534981 -4.56762 5.23943 7.35592 7.51517 24.9219 TIMING: 41057500 CPU: 1143.99, 0.00856784/step Wall: 1143.99, 0.00856784/step, 21.2828 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41057500 1896.3611 10530.8661 6854.1899 76.4159 -67828.0007 -492.8762 0.0000 0.0000 21874.8786 -27088.1653 309.1250 -48963.0439 -26919.4151 310.5202 -260.9839 -253.4295 311857.7658 -8.0448 -8.4578 LDB: ============= START OF LOAD BALANCING ============== 1149.67 LDB: ============== END OF LOAD BALANCING =============== 1149.67 LDB: =============== DONE WITH MIGRATION ================ 1149.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1150 LDB: Largest compute 1092 load 0.038258 is 12.9% of average load 0.296529 LDB: Average compute 0.010208 is 3.4% of average load 0.296529 LDB: TIME 1150.01 LOAD: AVG 0.296529 MAX 0.317176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1150.01 LOAD: AVG 0.296529 MAX 0.317176 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1150.01 LOAD: AVG 0.296529 MAX 0.31259 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1150.02 LDB: =============== DONE WITH MIGRATION ================ 1150.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41058000 -287.208 -198.942 -357.77 -198.942 480.316 361.994 -357.77 361.994 81.8931 GPRESSURE: 41058000 -412.978 -111.645 -180.23 -287.546 581.811 265.204 -188.669 334.841 138.026 PRESSAVG: 41058000 -45.634 -10.638 32.4921 -10.638 57.6259 14.5596 32.4921 14.5596 15.5878 GPRESSAVG: 41058000 -45.452 -11.4457 33.0263 -9.32059 56.262 13.3062 31.5394 14.7724 16.931 TIMING: 41058000 CPU: 1148.29, 0.00860818/step Wall: 1148.29, 0.00860818/step, 21.3818 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41058000 1834.5743 10421.6432 6859.2530 79.3990 -67545.2262 -685.0273 0.0000 0.0000 21918.2956 -27117.0884 309.7385 -49035.3840 -26942.6505 311.1787 91.6671 102.2864 310130.9616 9.1932 9.2470 PRESSURE: 41058500 56.6862 -215.138 -1.87754 -215.138 209.936 525.93 -1.87754 525.93 -54.8635 GPRESSURE: 41058500 118.945 -108.835 -8.94264 -203.02 181.117 560.594 42.2739 547.525 -29.5644 PRESSAVG: 41058500 -85.7378 -2.65909 -19.4219 -2.65909 38.7914 30.4071 -19.4219 30.4071 -26.3096 GPRESSAVG: 41058500 -85.7004 -6.07437 -19.4003 -4.38214 38.4204 29.48 -17.3948 31.6258 -25.9512 TIMING: 41058500 CPU: 1152.6, 0.00862813/step Wall: 1152.6, 0.00862813/step, 21.4301 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41058500 1941.2611 10342.7907 6833.5427 102.0189 -67375.1496 -807.5870 0.0000 0.0000 21966.4781 -26996.6450 310.4194 -48963.1231 -26820.2272 312.2027 70.5864 90.1659 310402.9127 -24.4187 -24.4104 PRESSURE: 41059000 90.9759 277.86 -199.934 277.86 545.869 -82.713 -199.934 -82.713 398.49 GPRESSURE: 41059000 115.852 368.779 -221.663 300.559 404.249 14.0806 44.2607 -15.3063 488.147 PRESSAVG: 41059000 15.5957 -9.26813 0.638321 -9.26813 9.96348 35.8349 0.638321 35.8349 30.4207 GPRESSAVG: 41059000 14.4219 -6.07019 -0.282799 -11.4964 10.1391 37.2566 0.422356 36.8813 28.5354 TIMING: 41059000 CPU: 1156.92, 0.00862791/step Wall: 1156.92, 0.00862791/step, 21.4284 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41059000 1849.7809 10363.6940 6844.7958 82.3329 -67625.7764 -569.2573 0.0000 0.0000 21818.1074 -27236.3226 308.3227 -49054.4300 -27060.5349 310.6722 345.1117 336.0826 311643.8934 18.6600 17.6988 PRESSURE: 41059500 -315.177 331.35 -69.3021 331.35 248.76 224.422 -69.3021 224.422 388.635 GPRESSURE: 41059500 -320.654 246.385 -306.648 78.5938 336.056 152.292 -208.585 155.4 405.683 PRESSAVG: 41059500 -57.3673 67.5537 -4.38683 67.5537 48.5998 77.1318 -4.38683 77.1318 0.0602533 GPRESSAVG: 41059500 -56.8158 64.2438 -5.11661 69.0532 49.4314 75.4279 -6.49444 77.4136 -1.18629 TIMING: 41059500 CPU: 1161.24, 0.00864761/step Wall: 1161.24, 0.0086476/step, 21.4761 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41059500 1824.2082 10424.6897 6821.1680 85.0533 -67947.4389 -578.0810 0.0000 0.0000 22063.7291 -27306.6717 311.7937 -49370.4008 -27128.8621 309.5628 107.4059 140.3615 311904.9305 -2.9024 -2.8569 LDB: ============= START OF LOAD BALANCING ============== 1163.48 LDB: ============== END OF LOAD BALANCING =============== 1163.48 LDB: =============== DONE WITH MIGRATION ================ 1163.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1163.83 LDB: Largest compute 952 load 0.039225 is 13.2% of average load 0.296329 LDB: Average compute 0.010159 is 3.4% of average load 0.296329 LDB: TIME 1163.83 LOAD: AVG 0.296329 MAX 0.32381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1163.83 LOAD: AVG 0.296329 MAX 0.32381 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1163.84 LOAD: AVG 0.296329 MAX 0.312191 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1163.84 LDB: =============== DONE WITH MIGRATION ================ 1163.84 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41060000 WRITING COORDINATES TO RESTART FILE AT STEP 41060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41060000 194.298 512.879 315.862 512.879 262.701 -360.65 315.862 -360.65 -129.007 GPRESSURE: 41060000 314.899 71.6654 216.925 536.161 205.448 -271.535 386.84 -377.77 -152.777 PRESSAVG: 41060000 -73.0664 -2.31601 28.1068 -2.31601 18.491 -26.705 28.1068 -26.705 -7.18443 GPRESSAVG: 41060000 -73.3796 -2.95798 29.904 -2.79773 19.3426 -25.68 28.702 -26.2901 -5.9096 TIMING: 41060000 CPU: 1165.51, 0.00854106/step Wall: 1165.51, 0.00854106/step, 21.2103 hours remaining, 3754.609375 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: 41060000 1864.9377 10365.6536 6859.9250 86.2511 -67613.4865 -567.3792 0.0000 0.0000 21808.6850 -27195.4132 308.1895 -49004.0982 -27028.1268 309.4619 109.3309 122.5233 311693.1119 -20.5866 -19.9822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41060000 PRESSURE: 41060500 775.188 -5.80062 -221.273 -5.80062 -340.191 -45.9009 -221.273 -45.9009 349.437 GPRESSURE: 41060500 821.096 15.865 -284.728 15.5272 -407.138 -116.225 -83.0887 -16.3391 415.846 PRESSAVG: 41060500 -73.3216 29.0088 92.6197 29.0088 -29.3566 -12.2462 92.6197 -12.2462 -2.40453 GPRESSAVG: 41060500 -71.846 31.7203 92.4176 29.5783 -29.3238 -12.8142 92.1027 -12.9929 -3.92541 TIMING: 41060500 CPU: 1169.79, 0.00854999/step Wall: 1169.79, 0.00854999/step, 21.2313 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41060500 1847.9476 10410.2897 6817.9275 86.6271 -67988.3672 -431.4493 0.0000 0.0000 22022.1504 -27234.8743 311.2061 -49257.0247 -27069.3322 309.4903 261.4778 276.6015 311401.1405 -35.0276 -35.0317 PRESSURE: 41061000 -407.354 -150.509 27.0366 -150.509 -70.863 -105.633 27.0366 -105.633 -615.723 GPRESSURE: 41061000 -352.924 -228.007 -153.942 -78.0027 -96.666 -165.507 181.125 -153.475 -590.79 PRESSAVG: 41061000 75.7182 -29.6952 104.72 -29.6952 45.2675 5.43138 104.72 5.43138 7.33493 GPRESSAVG: 41061000 75.5782 -30.7894 104.441 -30.8088 44.0453 6.68103 103.994 6.48639 9.41383 TIMING: 41061000 CPU: 1174.07, 0.00857312/step Wall: 1174.07, 0.00857312/step, 21.2875 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41061000 1846.6576 10408.7259 6911.6684 86.0410 -67524.1102 -733.7414 0.0000 0.0000 21899.2007 -27105.5580 309.4687 -49004.7587 -26934.9965 311.6013 -364.6466 -346.7931 310378.9356 42.7735 43.0124 LDB: ============= START OF LOAD BALANCING ============== 1177.18 LDB: ============== END OF LOAD BALANCING =============== 1177.18 LDB: =============== DONE WITH MIGRATION ================ 1177.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1177.52 LDB: Largest compute 134 load 0.038631 is 13.0% of average load 0.296625 LDB: Average compute 0.010195 is 3.4% of average load 0.296625 LDB: TIME 1177.52 LOAD: AVG 0.296625 MAX 0.324098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1177.52 LOAD: AVG 0.296625 MAX 0.324098 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1177.53 LOAD: AVG 0.296625 MAX 0.312886 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1177.53 LDB: =============== DONE WITH MIGRATION ================ 1177.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41061500 -179.898 106.213 178.114 106.213 -361.691 207.984 178.114 207.984 -9.76908 GPRESSURE: 41061500 -346.047 227.031 88.9927 186.858 -205.218 250.238 294.872 244.406 78.9311 PRESSAVG: 41061500 21.1922 8.82992 -11.7859 8.82992 -7.61322 17.2528 -11.7859 17.2528 15.1723 GPRESSAVG: 41061500 21.156 9.61906 -12.9035 9.53899 -7.2427 14.898 -11.5532 16.644 11.8129 TIMING: 41061500 CPU: 1178.4, 0.00864575/step Wall: 1178.4, 0.00864575/step, 21.4667 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41061500 1880.1101 10347.4516 6803.5845 70.2809 -67574.0553 -737.7302 0.0000 0.0000 21861.1200 -27349.2385 308.9305 -49210.3585 -27173.1849 310.1380 -183.7860 -157.4446 311515.4124 9.5837 8.5754 PRESSURE: 41062000 445.226 14.446 -134.632 14.446 297.386 597.938 -134.632 597.938 -544.664 GPRESSURE: 41062000 457.499 -191.477 -20.9496 -66.9304 263.345 410.483 -322.36 497.884 -457.974 PRESSAVG: 41062000 47.8619 15.7008 60.6397 15.7008 21.6488 20.7735 60.6397 20.7735 6.43649 GPRESSAVG: 41062000 47.8431 15.6626 61.5596 14.3255 22.7694 22.7133 60.9545 21.6648 6.73356 TIMING: 41062000 CPU: 1182.68, 0.00856873/step Wall: 1182.68, 0.00856873/step, 21.2743 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41062000 1913.9751 10304.9797 6859.7703 86.6774 -67576.2597 -769.7677 0.0000 0.0000 21802.3732 -27378.2517 308.1003 -49180.6249 -27207.2541 310.1343 65.9825 87.6234 310255.0886 25.3157 25.7820 PRESSURE: 41062500 171.295 -48.4523 117.712 -48.4523 -141.943 13.1717 117.712 13.1717 -238.872 GPRESSURE: 41062500 274.149 -40.7306 28.8208 -146.244 -207.65 -23.821 208.717 -159.02 -197.651 PRESSAVG: 41062500 -0.725004 -37.7537 68.2004 -37.7537 -20.1322 3.72527 68.2004 3.72527 -19.0554 GPRESSAVG: 41062500 -0.550468 -37.3901 67.4712 -37.595 -22.1555 5.63402 69.1216 4.84408 -18.6703 TIMING: 41062500 CPU: 1187.01, 0.0086573/step Wall: 1187.01, 0.0086573/step, 21.493 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41062500 1838.0126 10403.3434 6848.0059 90.0734 -67565.8543 -795.2990 0.0000 0.0000 22045.4861 -27136.2319 311.5359 -49181.7180 -26970.6672 310.1002 -69.8399 -43.7173 312281.7276 -13.3042 -13.7921 LDB: ============= START OF LOAD BALANCING ============== 1190.95 LDB: ============== END OF LOAD BALANCING =============== 1190.95 LDB: =============== DONE WITH MIGRATION ================ 1190.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1191.3 LDB: Largest compute 3244 load 0.039119 is 13.1% of average load 0.297627 LDB: Average compute 0.010189 is 3.4% of average load 0.297627 LDB: TIME 1191.3 LOAD: AVG 0.297627 MAX 0.324856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1191.3 LOAD: AVG 0.297627 MAX 0.324856 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1191.3 LOAD: AVG 0.297627 MAX 0.313823 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1191.31 LDB: =============== DONE WITH MIGRATION ================ 1191.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41063000 -396.36 13.2176 -104.666 13.2176 -88.8411 -206.488 -104.666 -206.488 326.073 GPRESSURE: 41063000 -439.05 9.14053 -40.0946 -112.391 -15.9927 -78.5741 -178.661 -220.892 424.084 PRESSAVG: 41063000 9.89772 6.16371 61.0456 6.16371 -39.4768 -20.7249 61.0456 -20.7249 -1.98586 GPRESSAVG: 41063000 9.3725 6.07339 62.9022 2.42949 -40.5185 -18.5672 61.1556 -20.8582 -1.93188 TIMING: 41063000 CPU: 1191.3, 0.00857797/step Wall: 1191.3, 0.00857797/step, 21.2948 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41063000 1853.2381 10415.9870 6834.4776 82.2921 -67580.1560 -594.1585 0.0000 0.0000 22070.3039 -26918.0158 311.8866 -48988.3197 -26739.5668 311.9342 -53.0428 -10.3197 311566.3342 -10.5216 -11.0260 PRESSURE: 41063500 539.817 35.8205 113.508 35.8205 254.401 161.121 113.508 161.121 -32.9237 GPRESSURE: 41063500 594.028 190.836 262.535 23.8814 225.843 252.527 51.0669 93.9438 -18.065 PRESSAVG: 41063500 37.3264 20.4056 -7.4914 20.4056 -57.5553 5.22752 -7.4914 5.22752 13.093 GPRESSAVG: 41063500 35.1163 21.451 -7.60014 21.3735 -59.4529 3.84901 -8.81926 6.13918 12.6923 TIMING: 41063500 CPU: 1195.61, 0.00861489/step Wall: 1195.61, 0.00861489/step, 21.3853 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41063500 1928.3063 10308.2054 6827.5730 83.9869 -67576.2869 -669.7006 0.0000 0.0000 21946.7439 -27151.1719 310.1405 -49097.9159 -26981.7709 311.0897 253.7649 267.2685 311400.7995 -2.3786 -3.8814 PRESSURE: 41064000 619.061 -428.881 291.658 -428.881 302.353 -35.7388 291.658 -35.7388 -186.681 GPRESSURE: 41064000 595.926 -48.6253 324.885 -420.901 398.045 105.214 287.027 48.1091 -145.192 PRESSAVG: 41064000 -9.19497 35.6524 94.3527 35.6524 -2.8938 47.7415 94.3527 47.7415 26.8077 GPRESSAVG: 41064000 -10.9981 34.0192 92.0799 36.3757 -2.65856 45.8269 94.3561 49.312 25.5456 TIMING: 41064000 CPU: 1199.92, 0.0086229/step Wall: 1199.92, 0.0086229/step, 21.404 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41064000 1830.5824 10216.8799 6840.3658 79.1905 -67713.8375 -513.3260 0.0000 0.0000 21850.2502 -27409.8946 308.7769 -49260.1449 -27234.9637 309.1925 244.9110 282.9261 311356.5877 4.9063 3.9630 LDB: ============= START OF LOAD BALANCING ============== 1204.73 LDB: ============== END OF LOAD BALANCING =============== 1204.73 LDB: =============== DONE WITH MIGRATION ================ 1204.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1205.07 LDB: Largest compute 754 load 0.037446 is 12.6% of average load 0.296829 LDB: Average compute 0.010187 is 3.4% of average load 0.296829 LDB: TIME 1205.07 LOAD: AVG 0.296829 MAX 0.322424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1205.07 LOAD: AVG 0.296829 MAX 0.322424 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1205.08 LOAD: AVG 0.296829 MAX 0.312706 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1205.08 LDB: =============== DONE WITH MIGRATION ================ 1205.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41064500 40.3479 -128.897 134.715 -128.897 61.2475 222.756 134.715 222.756 279.725 GPRESSURE: 41064500 58.5824 -10.3729 161.211 -180.94 153.347 137.595 -20.0261 311.714 317.085 PRESSAVG: 41064500 -5.84221 -37.5763 53.9198 -37.5763 -32.215 25.3979 53.9198 25.3979 -25.3448 GPRESSAVG: 41064500 -5.90068 -35.4991 56.2122 -35.6245 -32.2975 25.9003 53.4274 27.5374 -23.6807 TIMING: 41064500 CPU: 1204.22, 0.00859915/step Wall: 1204.22, 0.00859915/step, 21.3438 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41064500 1863.3959 10429.8938 6817.4790 83.3253 -67692.1644 -739.2366 0.0000 0.0000 21909.9240 -27327.3830 309.6202 -49237.3069 -27160.4166 308.5499 127.1066 176.3382 310985.6030 -21.1340 -20.6263 PRESSURE: 41065000 -729.988 -462.05 -25.1115 -462.05 -3.83735 75.4941 -25.1115 75.4941 263.987 GPRESSURE: 41065000 -743.409 -400.321 -114.499 -324.625 67.0322 190.988 -6.43935 111.789 220.592 PRESSAVG: 41065000 -22.2814 -22.5886 11.5474 -22.5886 26.9831 -44.9719 11.5474 -44.9719 -4.70969 GPRESSAVG: 41065000 -21.4475 -25.8902 10.8114 -23.9881 27.5816 -41.6385 11.1631 -44.8826 -5.07711 TIMING: 41065000 CPU: 1208.53, 0.00862877/step Wall: 1208.53, 0.00862877/step, 21.4161 hours remaining, 3754.609375 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: 41065000 1904.6338 10293.8688 6797.5886 88.7183 -67579.8937 -624.7000 0.0000 0.0000 22027.6970 -27092.0871 311.2845 -49119.7841 -26930.2838 310.5950 -156.6130 -151.9283 311284.0694 -0.0027 0.3523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41065000 WRITING COORDINATES TO DCD FILE AT STEP 41065000 WRITING COORDINATES TO RESTART FILE AT STEP 41065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41065500 1142.51 -5.56305 20.8223 -5.56305 768.533 25.6403 20.8223 25.6403 252.638 GPRESSURE: 41065500 1087.96 -131.215 -114.065 264.043 641.784 -121.826 286.441 179.438 428.065 PRESSAVG: 41065500 -28.9426 -93.5501 79.8243 -93.5501 -3.51391 -108.058 79.8243 -108.058 -66.6323 GPRESSAVG: 41065500 -29.6923 -93.4672 80.8487 -92.2232 -1.35524 -108.115 80.4667 -105.884 -66.0925 TIMING: 41065500 CPU: 1212.83, 0.00859579/step Wall: 1212.83, 0.00859579/step, 21.3331 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41065500 1817.6213 10464.4523 6819.6297 106.5639 -67737.3639 -480.7021 0.0000 0.0000 21962.2229 -27047.5758 310.3593 -49009.7987 -26876.4349 310.7969 721.2267 719.2685 311415.9769 -33.0296 -32.3800 LDB: ============= START OF LOAD BALANCING ============== 1218.47 LDB: ============== END OF LOAD BALANCING =============== 1218.47 LDB: =============== DONE WITH MIGRATION ================ 1218.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1218.81 LDB: Largest compute 754 load 0.041919 is 14.1% of average load 0.297028 LDB: Average compute 0.010205 is 3.4% of average load 0.297028 LDB: TIME 1218.81 LOAD: AVG 0.297028 MAX 0.321576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1218.81 LOAD: AVG 0.297028 MAX 0.321576 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1218.81 LOAD: AVG 0.297028 MAX 0.313296 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1218.82 LDB: =============== DONE WITH MIGRATION ================ 1218.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41066000 -59.5795 -146.256 -164.208 -146.256 -31.6843 186.018 -164.208 186.018 -22.2851 GPRESSURE: 41066000 -71.9654 -52.469 -247.509 -218.417 -50.8244 112.498 -212.368 92.8338 53.5498 PRESSAVG: 41066000 -41.7312 -34.4266 28.0049 -34.4266 70.0299 20.9207 28.0049 20.9207 -20.1064 GPRESSAVG: 41066000 -41.0789 -35.0159 26.7982 -34.4671 67.6155 20.016 26.2569 18.892 -16.5359 TIMING: 41066000 CPU: 1217.09, 0.00852817/step Wall: 1217.09, 0.00852817/step, 21.1641 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41066000 1873.4753 10430.1387 6826.5930 82.9835 -67768.4248 -612.9073 0.0000 0.0000 21986.8920 -27181.2495 310.7079 -49168.1416 -27009.8223 311.0994 -37.8496 -23.0800 311091.7605 2.7308 3.3336 PRESSURE: 41066500 -85.3036 -211.126 -85.4979 -211.126 -298.129 -65.2105 -85.4979 -65.2105 -299.762 GPRESSURE: 41066500 -81.819 -202.1 23.0378 -166.028 -222.365 95.4131 -164.521 -120.681 -361.789 PRESSAVG: 41066500 -33.6866 25.3609 9.06413 25.3609 44.8495 15.2804 9.06413 15.2804 0.363989 GPRESSAVG: 41066500 -34.2329 25.5836 8.55525 22.2266 46.0714 15.181 9.06197 14.253 0.10336 TIMING: 41066500 CPU: 1221.4, 0.00861033/step Wall: 1221.4, 0.00861033/step, 21.3668 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41066500 1893.9976 10489.2205 6808.1670 94.7442 -67682.0249 -661.1096 0.0000 0.0000 21836.6600 -27220.3453 308.5849 -49057.0053 -27058.9213 310.7994 -227.7316 -221.9912 311959.9976 3.8423 3.9806 PRESSURE: 41067000 -20.7578 170.92 126.896 170.92 894.222 171.139 126.896 171.139 1136.45 GPRESSURE: 41067000 128.029 79.3544 46.4657 62.4378 856.901 332.243 -11.1757 314.236 1076.45 PRESSAVG: 41067000 -38.2755 -35.0696 -13.1264 -35.0696 9.19014 -5.72602 -13.1264 -5.72602 -43.6464 GPRESSAVG: 41067000 -36.1587 -33.548 -13.8854 -35.9475 10.9374 -5.68681 -13.0986 -6.41993 -45.0934 TIMING: 41067000 CPU: 1225.73, 0.00866357/step Wall: 1225.73, 0.00866357/step, 21.4977 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41067000 1894.5947 10272.3888 6832.9589 83.8416 -67611.0988 -415.7310 0.0000 0.0000 21978.1789 -26964.8670 310.5847 -48943.0458 -26790.4981 311.0623 669.9721 687.1283 311031.8591 -24.2439 -23.4382 PRESSURE: 41067500 48.2858 -75.0846 168.897 -75.0846 542.763 -288.359 168.897 -288.359 519.152 GPRESSURE: 41067500 74.5053 -3.73648 40.4086 -73.8245 660.801 -201.835 34.0366 -42.2891 405.346 PRESSAVG: 41067500 -29.3958 55.1219 -22.0786 55.1219 5.44271 34.6303 -22.0786 34.6303 -12.3188 GPRESSAVG: 41067500 -30.5876 54.519 -21.2612 54.5181 5.77274 33.9518 -22.6273 36.526 -10.9315 TIMING: 41067500 CPU: 1230.03, 0.00859825/step Wall: 1230.03, 0.00859825/step, 21.3344 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41067500 1857.3104 10333.4778 6834.1776 76.2374 -67817.1664 -498.9492 0.0000 0.0000 22135.6656 -27079.2467 312.8103 -49214.9124 -26909.3300 311.5739 370.0667 380.2174 311202.8318 -12.0906 -11.9155 LDB: ============= START OF LOAD BALANCING ============== 1232.27 LDB: ============== END OF LOAD BALANCING =============== 1232.27 LDB: =============== DONE WITH MIGRATION ================ 1232.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1232.62 LDB: Largest compute 754 load 0.041269 is 13.6% of average load 0.303379 LDB: Average compute 0.010174 is 3.4% of average load 0.303379 LDB: TIME 1232.63 LOAD: AVG 0.303379 MAX 0.340189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1232.63 LOAD: AVG 0.303379 MAX 0.340189 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1232.63 LOAD: AVG 0.303379 MAX 0.320012 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1232.63 LDB: =============== DONE WITH MIGRATION ================ 1232.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41068000 -89.4463 103.398 257.65 103.398 4.31809 40.9434 257.65 40.9434 155.263 GPRESSURE: 41068000 2.55458 176.99 111.414 -139.394 -143.05 -2.96769 239.365 -23.1407 234.646 PRESSAVG: 41068000 1.76175 75.1554 -3.04084 75.1554 -68.2976 -18.6302 -3.04084 -18.6302 14.8764 GPRESSAVG: 41068000 2.26515 75.9792 -3.12319 75.0784 -66.4594 -19.4897 -0.612517 -20.3025 16.5513 TIMING: 41068000 CPU: 1234.36, 0.00866229/step Wall: 1234.36, 0.00866229/step, 21.4921 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41068000 1840.1562 10309.8486 6837.9748 68.1409 -67776.6760 -635.8535 0.0000 0.0000 21934.4095 -27421.9995 309.9662 -49356.4090 -27243.3397 309.8434 23.3781 31.3836 310463.4133 -17.2198 -15.8810 PRESSURE: 41068500 -47.5729 -226.451 0.685827 -226.451 809.299 73.186 0.685827 73.186 717.854 GPRESSURE: 41068500 291.939 -234.203 -120.597 -178.935 695.025 -170.248 77.1518 -15.9263 632.095 PRESSAVG: 41068500 -56.4086 95.1625 5.58567 95.1625 60.1539 -34.1359 5.58567 -34.1359 -24.415 GPRESSAVG: 41068500 -54.2927 93.1175 5.50188 95.545 58.6562 -35.4764 2.97181 -34.5362 -24.9068 TIMING: 41068500 CPU: 1238.64, 0.00854848/step Wall: 1238.64, 0.00854848/step, 21.2085 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41068500 1814.9622 10356.5781 6835.3560 86.6688 -67824.5915 -509.3481 0.0000 0.0000 22017.3174 -27223.0570 311.1378 -49240.3744 -27050.5324 308.9198 493.1934 539.6862 310229.4438 -6.8899 -6.8478 PRESSURE: 41069000 188.661 171.549 -192.479 171.549 219.261 -367.379 -192.479 -367.379 214.431 GPRESSURE: 41069000 110.225 268.421 -201.024 41.1209 432.361 -424.168 -69.5499 -519.63 206.971 PRESSAVG: 41069000 -0.450246 -39.8511 34.761 -39.8511 50.933 0.248092 34.761 0.248093 1.65517 GPRESSAVG: 41069000 -0.183586 -38.8938 36.1598 -38.9252 51.4915 0.293061 35.8996 -0.630926 0.917412 TIMING: 41069000 CPU: 1242.89, 0.00850048/step Wall: 1242.89, 0.00850048/step, 21.0883 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41069000 1889.4463 10420.0285 6859.5186 101.6994 -67726.9254 -554.3595 0.0000 0.0000 21794.2649 -27216.3273 307.9858 -49010.5922 -27051.4169 310.4260 207.4511 249.8524 310782.7236 17.3793 17.4084 LDB: ============= START OF LOAD BALANCING ============== 1245.98 LDB: ============== END OF LOAD BALANCING =============== 1245.98 LDB: =============== DONE WITH MIGRATION ================ 1245.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1246.33 LDB: Largest compute 2954 load 0.036432 is 12.3% of average load 0.296868 LDB: Average compute 0.010197 is 3.4% of average load 0.296868 LDB: TIME 1246.33 LOAD: AVG 0.296868 MAX 0.32638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1246.33 LOAD: AVG 0.296868 MAX 0.32638 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1246.33 LOAD: AVG 0.296868 MAX 0.312693 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1246.34 LDB: =============== DONE WITH MIGRATION ================ 1246.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41069500 -123.236 126.068 339.766 126.068 -173.497 -197.034 339.766 -197.034 -414.618 GPRESSURE: 41069500 -134.773 181.648 168.252 65.9406 -82.8459 7.95741 283.671 -131.766 -386.434 PRESSAVG: 41069500 22.9077 -9.67888 77.0747 -9.67888 23.4801 -36.0079 77.0747 -36.0079 -34.9229 GPRESSAVG: 41069500 22.2428 -9.66771 75.6591 -10.8204 23.7894 -37.4009 77.8464 -34.4171 -34.9931 TIMING: 41069500 CPU: 1247.2, 0.00862369/step Wall: 1247.2, 0.00862369/step, 21.3927 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41069500 1853.2489 10367.5734 6860.2996 78.0509 -68056.1054 -577.5198 0.0000 0.0000 21992.4069 -27482.0454 310.7858 -49474.4524 -27307.8918 309.2070 -237.1174 -201.3509 311321.4579 3.8216 3.6797 WRITING COORDINATES TO DCD FILE AT STEP 41070000 WRITING COORDINATES TO RESTART FILE AT STEP 41070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41070000 -90.2745 -41.674 -131.772 -41.674 -551.237 138.348 -131.772 138.348 404.569 GPRESSURE: 41070000 -153.714 -70.3968 -98.2822 -91.3017 -484.108 231.049 -157.575 130.146 495.515 PRESSAVG: 41070000 -4.63197 -30.6347 74.2681 -30.6347 39.9645 50.9281 74.2681 50.9281 21.6733 GPRESSAVG: 41070000 -5.04581 -31.0997 73.748 -31.1386 39.9049 50.7657 73.096 52.176 22.0076 TIMING: 41070000 CPU: 1251.47, 0.00854983/step Wall: 1251.47, 0.00854983/step, 21.2083 hours remaining, 3754.609375 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: 41070000 1886.9333 10375.2014 6817.6647 88.6384 -67613.1115 -645.0570 0.0000 0.0000 21790.0768 -27299.6539 307.9266 -49089.7307 -27132.4176 309.6501 -78.9808 -47.4356 311274.8467 19.0019 18.9556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41070000 PRESSURE: 41070500 78.1439 111.851 379.037 111.851 21.1279 -121.264 379.037 -121.264 -39.5524 GPRESSURE: 41070500 164.472 232.912 112.798 -7.6515 108.506 79.8871 499.143 -63.178 -145.083 PRESSAVG: 41070500 -53.3372 -36.5056 4.17552 -36.5056 36.6377 21.6068 4.17552 21.6068 72.3921 GPRESSAVG: 41070500 -53.9644 -35.1165 4.29781 -37.0962 37.4148 24.3108 3.2787 20.2605 72.701 TIMING: 41070500 CPU: 1255.75, 0.00855314/step Wall: 1255.75, 0.00855314/step, 21.2154 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41070500 1818.4848 10469.5939 6826.5926 88.6510 -67580.7873 -783.1775 0.0000 0.0000 22084.4777 -27076.1649 312.0869 -49160.6426 -26903.5146 310.1061 19.9064 42.6316 310834.0189 18.5642 18.7172 LDB: ============= START OF LOAD BALANCING ============== 1259.69 LDB: ============== END OF LOAD BALANCING =============== 1259.69 LDB: =============== DONE WITH MIGRATION ================ 1259.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1260.03 LDB: Largest compute 144 load 0.038909 is 13.0% of average load 0.300039 LDB: Average compute 0.010204 is 3.4% of average load 0.300039 LDB: TIME 1260.03 LOAD: AVG 0.300039 MAX 0.323354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1260.04 LOAD: AVG 0.300039 MAX 0.323354 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1260.04 LOAD: AVG 0.300039 MAX 0.315998 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1260.04 LDB: =============== DONE WITH MIGRATION ================ 1260.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41071000 77.0815 64.2769 -93.8313 64.2769 18.851 258.202 -93.8313 258.202 -161.534 GPRESSURE: 41071000 99.8672 -110.922 11.0498 316.645 19.0578 289.127 170.572 193.467 -143.135 PRESSAVG: 41071000 13.9522 23.3722 86.6678 23.3722 -9.35305 40.4815 86.6678 40.4815 -5.52635 GPRESSAVG: 41071000 13.2347 21.9437 86.2404 24.7968 -9.12569 40.6633 89.1493 41.1662 -7.09714 TIMING: 41071000 CPU: 1260.05, 0.00859976/step Wall: 1260.05, 0.00859976/step, 21.3298 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41071000 1906.8998 10494.9461 6804.9819 84.3642 -67783.4936 -635.6016 0.0000 0.0000 21933.3148 -27194.5884 309.9507 -49127.9032 -27022.9771 311.6647 -21.8670 -8.0699 310291.2051 -0.3091 -0.9960 PRESSURE: 41071500 -1092.06 13.9267 81.3504 13.9267 -759.923 -99.3132 81.3504 -99.3132 -128.031 GPRESSURE: 41071500 -934.289 -22.1819 160.657 -120.49 -712.761 -124.036 65.5712 -40.1437 -249.745 PRESSAVG: 41071500 -46.9516 -26.4142 12.7875 -26.4142 9.5637 -36.3127 12.7875 -36.3127 -10.7241 GPRESSAVG: 41071500 -46.6088 -26.1189 12.1985 -26.7014 7.65142 -35.126 10.9423 -37.1222 -9.59842 TIMING: 41071500 CPU: 1264.29, 0.0084743/step Wall: 1264.29, 0.0084743/step, 21.0174 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41071500 1933.0021 10481.5673 6816.8664 72.8467 -67679.6091 -769.6272 0.0000 0.0000 22075.1169 -27069.8369 311.9546 -49144.9537 -26899.7105 310.6256 -660.0030 -632.2649 309972.0311 -16.0373 -16.1853 PRESSURE: 41072000 -266.654 449.2 -79.9397 449.2 -353.221 251.796 -79.9397 251.796 -298.902 GPRESSURE: 41072000 -347.889 395.73 -146.031 294.511 -326.747 396.647 7.10376 300.931 -175.031 PRESSAVG: 41072000 -33.1331 1.96565 63.5809 1.96565 40.7825 13.6927 63.5809 13.6927 3.24919 GPRESSAVG: 41072000 -34.2691 3.75182 63.6717 -0.698937 40.7912 12.4808 62.031 12.9511 1.21503 TIMING: 41072000 CPU: 1268.54, 0.00851475/step Wall: 1268.54, 0.00851475/step, 21.1166 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41072000 1881.7602 10401.7837 6870.2730 92.1301 -67568.3707 -813.8509 0.0000 0.0000 21984.8599 -27151.4147 310.6792 -49136.2747 -26980.6831 311.0750 -306.2590 -283.2222 310489.7474 3.6329 2.5791 LDB: ============= START OF LOAD BALANCING ============== 1273.38 LDB: ============== END OF LOAD BALANCING =============== 1273.38 LDB: =============== DONE WITH MIGRATION ================ 1273.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1273.72 LDB: Largest compute 754 load 0.036024 is 12.1% of average load 0.297430 LDB: Average compute 0.010230 is 3.4% of average load 0.297430 LDB: TIME 1273.72 LOAD: AVG 0.29743 MAX 0.328353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1273.72 LOAD: AVG 0.29743 MAX 0.328353 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1273.73 LOAD: AVG 0.29743 MAX 0.313704 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1273.73 LDB: =============== DONE WITH MIGRATION ================ 1273.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41072500 123.821 -24.5901 -192.295 -24.5901 65.5582 -123.503 -192.295 -123.503 -302.718 GPRESSURE: 41072500 370.749 -95.1752 -39.7253 -8.67206 -26.5946 32.1288 -209.353 -145.232 -307.829 PRESSAVG: 41072500 35.9878 -27.1758 7.27195 -27.1758 46.0951 28.4796 7.27195 28.4796 30.6987 GPRESSAVG: 41072500 35.6919 -26.5947 7.16354 -28.1908 46.1632 30.4242 7.49376 27.2743 30.5061 TIMING: 41072500 CPU: 1272.88, 0.00866791/step Wall: 1272.88, 0.00866791/step, 21.4952 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41072500 1822.8117 10329.0125 6902.9217 94.2889 -67554.2705 -814.6358 0.0000 0.0000 21891.1744 -27328.6971 309.3552 -49219.8715 -27162.2153 310.6325 -37.7795 12.1085 311178.1026 37.5938 37.4537 PRESSURE: 41073000 -113.641 -185.662 352.218 -185.662 230.711 18.4062 352.218 18.4062 -184.369 GPRESSURE: 41073000 -158.32 -358.37 253.902 -150.856 329.411 -59.506 393.63 17.2857 -210.444 PRESSAVG: 41073000 -73.7968 -49.1689 92.184 -49.1689 33.5867 32.9941 92.184 32.9941 -37.6693 GPRESSAVG: 41073000 -74.3101 -49.9976 94.2414 -47.458 33.6804 32.5961 91.3748 34.6049 -36.4964 TIMING: 41073000 CPU: 1277.16, 0.00855646/step Wall: 1277.16, 0.00855646/step, 21.2176 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41073000 1905.6785 10383.6359 6913.6625 87.1450 -67864.2301 -598.2941 0.0000 0.0000 21942.9341 -27229.4684 310.0867 -49172.4024 -27063.3925 309.4610 -22.4330 -13.1177 309445.2571 -25.9598 -25.7087 PRESSURE: 41073500 -101.704 -111.819 -38.5289 -111.819 45.3253 85.1826 -38.5289 85.1826 272.673 GPRESSURE: 41073500 -119.839 29.1036 41.2711 -230.212 -14.5796 86.7716 158.558 -134.346 424.138 PRESSAVG: 41073500 21.3747 -43.2944 76.7303 -43.2944 -48.6835 61.8332 76.7303 61.8332 36.6372 GPRESSAVG: 41073500 22.4329 -44.4481 76.4633 -44.5355 -47.8227 61.9649 80.3307 60.4298 36.6022 TIMING: 41073500 CPU: 1281.45, 0.00858027/step Wall: 1281.45, 0.00858027/step, 21.2755 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41073500 1832.2595 10301.9911 6845.0662 73.1451 -67856.9682 -503.8134 0.0000 0.0000 22016.1536 -27292.1660 311.1214 -49308.3196 -27120.6015 309.8857 72.0980 96.5731 311267.5634 3.1095 3.7374 LDB: ============= START OF LOAD BALANCING ============== 1287.12 LDB: ============== END OF LOAD BALANCING =============== 1287.12 LDB: =============== DONE WITH MIGRATION ================ 1287.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1287.48 LDB: Largest compute 754 load 0.040315 is 13.1% of average load 0.306956 LDB: Average compute 0.010247 is 3.3% of average load 0.306956 LDB: TIME 1287.49 LOAD: AVG 0.306956 MAX 0.338496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1287.49 LOAD: AVG 0.306956 MAX 0.338496 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1287.49 LOAD: AVG 0.306956 MAX 0.323653 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1287.5 LDB: =============== DONE WITH MIGRATION ================ 1287.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41074000 -232.463 184.261 88.903 184.261 892.045 -18.002 88.903 -18.002 672.261 GPRESSURE: 41074000 -168.294 -1.73103 166.203 211.139 899.505 -54.0912 114.39 10.5427 634.482 PRESSAVG: 41074000 -27.85 -63.658 41.8845 -63.658 2.99696 10.0011 41.8845 10.0011 -4.58066 GPRESSAVG: 41074000 -29.3292 -61.575 40.8126 -66.1013 3.17451 9.9579 41.002 9.40396 -5.94802 TIMING: 41074000 CPU: 1285.78, 0.00866436/step Wall: 1285.78, 0.00866436/step, 21.4828 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41074000 1840.2824 10332.8468 6795.4894 79.3353 -67649.2827 -639.4868 0.0000 0.0000 22013.8110 -27227.0047 311.0883 -49240.8157 -27056.1672 310.6128 443.9474 455.2308 309563.9146 -9.8112 -10.7009 PRESSURE: 41074500 298.172 0.465103 266.775 0.465103 156.136 -16.5016 266.775 -16.5016 681.006 GPRESSURE: 41074500 325.355 51.3541 125.863 -1.1379 253.723 4.049 89.4015 -13.3117 636.049 PRESSAVG: 41074500 38.7514 -22.214 -5.39448 -22.214 -63.1172 -18.6031 -5.39448 -18.6031 8.11196 GPRESSAVG: 41074500 39.9131 -24.6683 -5.72361 -21.8394 -64.2389 -18.6926 -7.53273 -18.4815 6.78121 TIMING: 41074500 CPU: 1290.04, 0.00852291/step Wall: 1290.04, 0.00852291/step, 21.1309 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41074500 1831.0763 10368.7487 6885.9745 88.4295 -67601.3052 -811.0793 0.0000 0.0000 21935.7188 -27302.4367 309.9847 -49238.1555 -27126.2131 310.1519 378.4378 405.0423 309569.6089 -5.4179 -5.8482 WRITING COORDINATES TO DCD FILE AT STEP 41075000 WRITING COORDINATES TO RESTART FILE AT STEP 41075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41075000 219.866 181.297 481.605 181.297 217.842 -98.5297 481.605 -98.5297 -307.595 GPRESSURE: 41075000 269.93 76.6747 523.702 86.7662 245.911 -114.926 502.276 -151.77 -358.512 PRESSAVG: 41075000 64.7255 -34.6135 48.8383 -34.6135 -5.30071 9.46202 48.8383 9.46202 3.49802 GPRESSAVG: 41075000 64.0902 -32.4343 50.2845 -33.4518 -4.12843 6.60606 48.5525 9.42861 3.05128 TIMING: 41075000 CPU: 1294.31, 0.00853219/step Wall: 1294.31, 0.00853219/step, 21.1527 hours remaining, 3754.609375 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: 41075000 1873.4906 10218.8880 6869.1131 84.1254 -67890.9139 -598.9407 0.0000 0.0000 21929.1196 -27515.1180 309.8915 -49444.2375 -27340.7121 308.9840 43.3711 52.4429 310670.4643 20.9743 21.0043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41075000 PRESSURE: 41075500 40.4549 -167.442 36.009 -167.442 444.383 -123.814 36.009 -123.814 281.037 GPRESSURE: 41075500 133.767 -77.1944 -23.1271 -62.1641 333.456 -164.687 -59.3597 16.444 358.025 PRESSAVG: 41075500 67.7132 -17.081 5.74678 -17.081 34.8676 1.16193 5.74678 1.16193 5.02539 GPRESSAVG: 41075500 67.4331 -15.334 3.27825 -16.4627 33.2404 1.81298 5.27691 -0.507313 6.75724 TIMING: 41075500 CPU: 1298.68, 0.00875101/step Wall: 1298.68, 0.00875101/step, 21.694 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41075500 1866.9353 10295.7755 6884.6078 91.7530 -68029.9859 -594.3600 0.0000 0.0000 22000.0236 -27485.2507 310.8934 -49485.2743 -27314.2076 308.5276 255.2915 275.0826 309458.8227 35.8687 35.8102 LDB: ============= START OF LOAD BALANCING ============== 1300.91 LDB: ============== END OF LOAD BALANCING =============== 1300.91 LDB: =============== DONE WITH MIGRATION ================ 1300.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1301.26 LDB: Largest compute 754 load 0.042051 is 14.2% of average load 0.296635 LDB: Average compute 0.010198 is 3.4% of average load 0.296635 LDB: TIME 1301.26 LOAD: AVG 0.296635 MAX 0.32705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1301.26 LOAD: AVG 0.296635 MAX 0.32705 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1301.27 LOAD: AVG 0.296635 MAX 0.312878 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1301.27 LDB: =============== DONE WITH MIGRATION ================ 1301.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41076000 -274.435 219.468 -297.721 219.468 54.0494 -318.462 -297.721 -318.462 -185.62 GPRESSURE: 41076000 -290.737 114.553 -201.484 108.048 79.9056 -68.0638 -19.4191 -245.813 -147.717 PRESSAVG: 41076000 24.1479 42.8157 22.0536 42.8157 -33.3198 64.437 22.0536 64.437 13.1576 GPRESSAVG: 41076000 20.6082 43.2044 24.919 43.4967 -34.0419 65.0494 22.1955 63.7037 13.9128 TIMING: 41076000 CPU: 1302.98, 0.00860662/step Wall: 1302.98, 0.00860662/step, 21.3349 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41076000 1806.5605 10338.6809 6875.9084 70.8599 -67702.2375 -672.0188 0.0000 0.0000 21777.8688 -27504.3779 307.7541 -49282.2468 -27333.9594 307.8157 -135.3352 -119.5161 312335.0390 1.3286 0.1597 PRESSURE: 41076500 169.959 -268.285 -372.663 -268.285 394.573 -344.667 -372.663 -344.667 608.462 GPRESSURE: 41076500 295.409 -194.458 -429.076 -322.137 385.76 -540.42 -109.286 -151.411 536.467 PRESSAVG: 41076500 -116.886 -46.2476 72.6217 -46.2476 48.5283 5.71178 72.6217 5.71178 -13.2627 GPRESSAVG: 41076500 -116.077 -46.2777 72.5566 -46.6197 49.9282 4.43847 70.3648 6.73731 -15.0022 TIMING: 41076500 CPU: 1307.27, 0.00857309/step Wall: 1307.27, 0.00857309/step, 21.2505 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41076500 1883.7089 10300.3342 6868.5841 87.0598 -67789.8782 -498.3097 0.0000 0.0000 22010.4307 -27138.0702 311.0405 -49148.5009 -26956.2569 309.3753 390.9983 405.8790 311904.4743 -27.2068 -27.0504 PRESSURE: 41077000 -526.63 177.302 96.0009 177.302 -536.679 -212.165 96.0009 -212.165 -111.333 GPRESSURE: 41077000 -566.187 168.275 13.5628 253.222 -425.884 -240.386 -12.867 -112.005 -172.108 PRESSAVG: 41077000 -10.0294 -2.13606 102.43 -2.13606 -15.5409 -18.8354 102.43 -18.8354 3.76682 GPRESSAVG: 41077000 -12.0401 -3.89293 102.987 -5.37571 -14.6734 -18.7025 103.651 -21.6914 5.67441 TIMING: 41077000 CPU: 1311.58, 0.0086151/step Wall: 1311.58, 0.0086151/step, 21.3535 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41077000 1834.6432 10382.3586 6875.3615 82.4303 -67635.0644 -747.1029 0.0000 0.0000 21738.6486 -27468.7251 307.1998 -49207.3737 -27301.4824 309.7718 -391.5472 -388.0598 312002.5239 -7.2678 -7.0130 LDB: ============= START OF LOAD BALANCING ============== 1314.66 LDB: ============== END OF LOAD BALANCING =============== 1314.66 LDB: =============== DONE WITH MIGRATION ================ 1314.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1315 LDB: Largest compute 754 load 0.041064 is 13.9% of average load 0.296082 LDB: Average compute 0.010160 is 3.4% of average load 0.296082 LDB: TIME 1315.01 LOAD: AVG 0.296082 MAX 0.319981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1315.01 LOAD: AVG 0.296082 MAX 0.319981 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1315.01 LOAD: AVG 0.296082 MAX 0.312232 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1315.01 LDB: =============== DONE WITH MIGRATION ================ 1315.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41077500 87.5217 70.2263 -30.0614 70.2263 -455.101 -165.77 -30.0614 -165.77 -383.699 GPRESSURE: 41077500 34.9537 181.866 198.725 77.2858 -453.363 -145.136 -26.7256 -120.886 -311.804 PRESSAVG: 41077500 -17.2533 -43.4326 6.95174 -43.4326 1.37051 13.4686 6.95174 13.4686 1.89493 GPRESSAVG: 41077500 -18.05 -42.8885 6.95898 -43.8679 -0.540109 13.7 5.93998 14.3438 3.20219 TIMING: 41077500 CPU: 1315.85, 0.00854957/step Wall: 1315.85, 0.00854957/step, 21.1899 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41077500 1851.1950 10272.4673 6885.8083 91.9510 -67815.1158 -705.8467 0.0000 0.0000 21960.5642 -27458.9767 310.3358 -49419.5409 -27279.8945 309.3338 -250.4258 -243.4045 310959.5212 -4.6626 -5.1293 PRESSURE: 41078000 -25.4835 -436.605 114.323 -436.605 -349.016 212.023 114.323 212.023 -790.651 GPRESSURE: 41078000 -110.731 -388.679 115.976 -162.343 -296.754 257.933 95.8066 87.6783 -664.159 PRESSAVG: 41078000 85.4056 5.38924 30.9165 5.38924 -33.1103 51.6432 30.9165 51.6432 -17.254 GPRESSAVG: 41078000 84.061 5.70984 30.2681 7.1407 -30.8529 53.6311 29.4665 48.7316 -19.1535 TIMING: 41078000 CPU: 1320.14, 0.00857718/step Wall: 1320.14, 0.00857718/step, 21.2571 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41078000 1867.1044 10379.1475 6823.2977 79.8158 -67735.5115 -572.6674 0.0000 0.0000 21938.5444 -27220.2691 310.0246 -49158.8135 -27036.7139 309.1601 -388.3835 -357.2147 312269.6407 11.6804 11.3515 PRESSURE: 41078500 286.366 -217.468 44.35 -217.468 234.366 376.869 44.35 376.869 9.08981 GPRESSURE: 41078500 394.269 -185.873 -13.9433 -85.4305 281.464 436.224 99.3937 283.06 -124.437 PRESSAVG: 41078500 -15.3487 -27.9812 41.4379 -27.9812 8.6282 20.8234 41.4379 20.8234 -0.0635122 GPRESSAVG: 41078500 -13.9752 -28.1729 41.0969 -28.5073 9.5188 18.7048 43.1261 23.2323 -0.278103 TIMING: 41078500 CPU: 1324.44, 0.00859689/step Wall: 1324.44, 0.00859689/step, 21.3048 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41078500 1867.0481 10339.0686 6886.2147 87.9736 -67667.3097 -691.0280 0.0000 0.0000 22069.0290 -27109.0038 311.8686 -49178.0328 -26936.4879 310.4424 176.6074 183.7653 310603.5297 -2.2613 -1.5782 LDB: ============= START OF LOAD BALANCING ============== 1328.41 LDB: ============== END OF LOAD BALANCING =============== 1328.41 LDB: =============== DONE WITH MIGRATION ================ 1328.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1328.75 LDB: Largest compute 3187 load 0.036001 is 12.1% of average load 0.296477 LDB: Average compute 0.010202 is 3.4% of average load 0.296477 LDB: TIME 1328.75 LOAD: AVG 0.296477 MAX 0.324858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1328.75 LOAD: AVG 0.296477 MAX 0.324858 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1328.76 LOAD: AVG 0.296477 MAX 0.312573 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1328.76 LDB: =============== DONE WITH MIGRATION ================ 1328.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41079000 -13.0914 261.864 -259.34 261.864 45.5829 35.5739 -259.34 35.5739 -6.41881 GPRESSURE: 41079000 42.0463 341.433 -200.368 114.709 -109.283 64.7036 -13.4597 41.5829 139.516 PRESSAVG: 41079000 -29.891 -33.2259 51.9868 -33.2259 11.1136 24.9385 51.9868 24.9385 0.185215 GPRESSAVG: 41079000 -29.2341 -33.8122 52.3635 -32.9906 10.6978 25.4162 52.1882 23.8758 -0.348522 TIMING: 41079000 CPU: 1328.76, 0.00863721/step Wall: 1328.76, 0.00863721/step, 21.4035 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41079000 1877.1628 10502.5450 6790.1729 73.9913 -67695.9663 -448.9057 0.0000 0.0000 21887.6925 -27013.3076 309.3060 -48901.0001 -26854.4992 311.4271 8.6909 24.0930 310126.2672 -6.1974 -6.2949 PRESSURE: 41079500 -358.945 -167.61 -130.548 -167.61 -735.547 -52.2156 -130.548 -52.2156 13.0607 GPRESSURE: 41079500 -376.58 -241.947 -230.239 -215.791 -551.662 34.2457 65.0715 41.5562 -100.04 PRESSAVG: 41079500 28.0257 -53.5177 -11.4952 -53.5177 55.8814 -19.0145 -11.4952 -19.0145 -13.3831 GPRESSAVG: 41079500 27.4492 -53.012 -12.2321 -51.5901 56.7084 -17.454 -12.23 -19.9905 -13.8673 TIMING: 41079500 CPU: 1333.03, 0.00855095/step Wall: 1333.03, 0.00855095/step, 21.1885 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41079500 1886.3211 10584.5984 6846.6427 86.0723 -67659.0304 -737.5032 0.0000 0.0000 22132.1153 -26860.7839 312.7601 -48992.8991 -26677.9823 312.4368 -360.4768 -342.7607 311590.8916 23.5080 23.4301 WRITING COORDINATES TO DCD FILE AT STEP 41080000 WRITING COORDINATES TO RESTART FILE AT STEP 41080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41080000 302.821 -284.213 -24.4145 -284.213 1.48388 41.5044 -24.4145 41.5044 202.74 GPRESSURE: 41080000 339.205 -403.699 -47.0274 -409.863 150.575 61.3878 88.5209 31.0996 62.195 PRESSAVG: 41080000 -25.15 -34.5248 33.4673 -34.5248 -32.424 -36.2943 33.4673 -36.2943 32.7653 GPRESSAVG: 41080000 -23.2096 -32.6161 32.9811 -33.7 -34.0377 -38.3021 35.8758 -34.9741 32.7147 TIMING: 41080000 CPU: 1337.36, 0.00864294/step Wall: 1337.36, 0.00864295/step, 21.4153 hours remaining, 3754.609375 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: 41080000 1844.1994 10334.3809 6897.5937 75.2273 -67360.4103 -686.1090 0.0000 0.0000 21871.2566 -27023.8614 309.0738 -48895.1180 -26859.6876 310.6001 169.0149 183.9919 311459.6750 -8.2696 -8.1775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41080000 LDB: ============= START OF LOAD BALANCING ============== 1342.16 LDB: ============== END OF LOAD BALANCING =============== 1342.16 LDB: =============== DONE WITH MIGRATION ================ 1342.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1342.49 LDB: Largest compute 754 load 0.038752 is 13.1% of average load 0.296708 LDB: Average compute 0.010188 is 3.4% of average load 0.296708 LDB: TIME 1342.5 LOAD: AVG 0.296708 MAX 0.3254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1342.5 LOAD: AVG 0.296708 MAX 0.3254 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1342.5 LOAD: AVG 0.296708 MAX 0.312824 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1342.51 LDB: =============== DONE WITH MIGRATION ================ 1342.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41080500 239.197 -117.78 34.8479 -117.78 -95.9878 -137.32 34.8479 -137.32 -185.575 GPRESSURE: 41080500 255.419 -287.677 -79.7374 -68.2546 -21.8854 71.2784 117.728 -129.238 -239.743 PRESSAVG: 41080500 65.5481 -28.0813 -6.22529 -28.0813 -32.5309 -2.27907 -6.22529 -2.27907 19.4749 GPRESSAVG: 41080500 64.2196 -29.601 -5.95651 -28.2792 -30.0345 -3.56588 -6.52927 -5.25083 18.5618 TIMING: 41080500 CPU: 1341.63, 0.00854243/step Wall: 1341.63, 0.00854243/step, 21.1651 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41080500 1861.3405 10384.4265 6854.0984 72.8829 -67746.2225 -610.2411 0.0000 0.0000 22016.7508 -27166.9644 311.1298 -49183.7152 -26997.5064 310.5295 -14.1218 -2.0698 310623.1040 17.4974 17.5823 PRESSURE: 41081000 -284.871 28.4933 50.3198 28.4933 133.125 -106.973 50.3198 -106.973 -196.019 GPRESSURE: 41081000 -176.97 59.0338 -21.132 125.795 51.9051 34.1826 159.37 52.8282 -87.5259 PRESSAVG: 41081000 61.3211 -31.6269 -56.1285 -31.6269 -66.3361 18.8493 -56.1285 18.8493 -13.5529 GPRESSAVG: 41081000 60.3869 -31.8404 -53.0616 -31.7483 -67.7356 19.5929 -56.2754 21.4924 -12.0837 TIMING: 41081000 CPU: 1345.94, 0.00863403/step Wall: 1345.94, 0.00863402/step, 21.3908 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41081000 1876.2854 10351.3487 6873.4273 70.9099 -67480.7661 -722.2019 0.0000 0.0000 21746.8711 -27284.1256 307.3160 -49030.9967 -27126.1932 309.8426 -115.9219 -70.8636 311362.6689 -6.1893 -6.4775 PRESSURE: 41081500 -93.2398 38.7327 300.336 38.7327 -707.893 -220.865 300.336 -220.865 137.15 GPRESSURE: 41081500 -39.0209 32.0798 344.545 46.6082 -626.293 -363.767 308.242 -176.733 75.1212 PRESSAVG: 41081500 -10.517 -40.4156 11.8604 -40.4156 -9.63759 -43.7292 11.8604 -43.7292 -16.2989 GPRESSAVG: 41081500 -8.8743 -40.9096 11.5093 -40.3321 -9.09085 -43.7102 11.3729 -44.1733 -16.7852 TIMING: 41081500 CPU: 1350.26, 0.00862656/step Wall: 1350.26, 0.00862656/step, 21.3711 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41081500 1890.7383 10363.2785 6871.4984 96.6149 -67779.2271 -660.2731 0.0000 0.0000 21987.9067 -27229.4634 310.7222 -49217.3701 -27062.0376 309.7330 -221.3276 -196.7308 311146.3809 -12.1512 -11.5834 LDB: ============= START OF LOAD BALANCING ============== 1355.99 LDB: ============== END OF LOAD BALANCING =============== 1355.99 LDB: =============== DONE WITH MIGRATION ================ 1355.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1356.33 LDB: Largest compute 754 load 0.039637 is 13.3% of average load 0.297190 LDB: Average compute 0.010189 is 3.4% of average load 0.297190 LDB: TIME 1356.34 LOAD: AVG 0.29719 MAX 0.320544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1356.34 LOAD: AVG 0.29719 MAX 0.320544 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1356.34 LOAD: AVG 0.29719 MAX 0.313481 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1356.34 LDB: =============== DONE WITH MIGRATION ================ 1356.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 41082000 109.171 37.4427 210.415 37.4427 704.559 -68.4443 210.415 -68.4443 271.194 GPRESSURE: 41082000 256.538 22.4501 202.112 -45.5057 659.74 -29.4805 193.367 119.553 296.063 PRESSAVG: 41082000 7.62359 -59.4989 52.3797 -59.4989 -70.9571 -3.00096 52.3797 -3.00096 -9.77943 GPRESSAVG: 41082000 6.70493 -61.5305 53.5721 -59.8712 -68.276 -2.23949 51.0098 -0.380494 -8.67866 TIMING: 41082000 CPU: 1354.63, 0.00875318/step Wall: 1354.63, 0.00875318/step, 21.6836 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41082000 1801.1948 10364.5151 6829.5884 71.8589 -67833.0690 -522.9440 0.0000 0.0000 22062.6747 -27226.1811 311.7788 -49288.8558 -27060.0105 310.1214 361.6414 404.1138 310025.0782 -24.3710 -23.4166 PRESSURE: 41082500 391.879 -162.557 160.42 -162.557 53.45 -113.426 160.42 -113.426 578.303 GPRESSURE: 41082500 361.105 -97.0633 233.585 -198.217 215.172 -45.4984 94.6915 -139.24 502.3 PRESSAVG: 41082500 3.57999 -59.7982 2.89998 -59.7982 -15.159 -18.5255 2.89998 -18.5255 -17.9335 GPRESSAVG: 41082500 3.56584 -59.0432 2.77666 -57.9816 -18.3405 -18.4424 1.30721 -21.3226 -18.6422 TIMING: 41082500 CPU: 1358.98, 0.00868741/step Wall: 1358.98, 0.00868741/step, 21.5194 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41082500 1863.0615 10358.2707 6839.9155 77.2434 -67655.1099 -585.5572 0.0000 0.0000 21960.3532 -27141.8228 310.3328 -49102.1760 -26971.1502 309.6360 341.2107 359.5257 310424.9657 -9.8375 -11.1389 PRESSURE: 41083000 170.627 119.084 -277.751 119.084 -163.525 218.653 -277.751 218.653 243.524 GPRESSURE: 41083000 217.715 145.696 -303.857 25.5109 -118.424 153.393 -127.275 212.754 253.485 PRESSAVG: 41083000 2.31426 -38.6659 38.7049 -38.6659 -63.6556 10.1918 38.7049 10.1918 -3.11923 GPRESSAVG: 41083000 0.948176 -37.9812 37.0681 -37.4458 -64.2495 8.61696 38.7384 11.5335 -1.53305 TIMING: 41083000 CPU: 1363.29, 0.00862221/step Wall: 1363.29, 0.00862221/step, 21.3567 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41083000 1845.5182 10310.5333 6824.6966 85.4117 -67716.0205 -496.1778 0.0000 0.0000 21898.7446 -27247.2939 309.4622 -49146.0385 -27079.5701 309.7691 83.5419 117.5920 311907.6271 -21.4869 -21.6115 PRESSURE: 41083500 13.9877 78.7142 -42.7898 78.7142 -349.615 238.672 -42.7898 238.672 -818.459 GPRESSURE: 41083500 47.2487 98.0589 -168.651 107.969 -299.363 128.69 -130.117 304.811 -856.616 PRESSAVG: 41083500 18.3898 -44.9265 74.4317 -44.9265 -19.6265 -42.2541 74.4317 -42.2541 -25.7178 GPRESSAVG: 41083500 18.7415 -43.9456 74.8007 -45.3289 -20.728 -41.0545 73.5771 -40.9134 -26.3504 TIMING: 41083500 CPU: 1367.55, 0.00852732/step Wall: 1367.55, 0.00852732/step, 21.1205 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41083500 1935.0635 10374.9368 6809.0825 82.1451 -67772.6030 -583.6683 0.0000 0.0000 21892.9235 -27262.1199 309.3800 -49155.0433 -27096.2312 310.5218 -384.6954 -369.5769 311520.1304 -8.9848 -9.4457 LDB: ============= START OF LOAD BALANCING ============== 1369.79 LDB: ============== END OF LOAD BALANCING =============== 1369.79 LDB: =============== DONE WITH MIGRATION ================ 1369.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1370.13 LDB: Largest compute 952 load 0.038476 is 13.0% of average load 0.295295 LDB: Average compute 0.010163 is 3.4% of average load 0.295295 LDB: TIME 1370.13 LOAD: AVG 0.295295 MAX 0.323113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1370.13 LOAD: AVG 0.295295 MAX 0.323113 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1370.13 LOAD: AVG 0.295295 MAX 0.311141 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1370.14 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1370.14 PRESSURE: 41084000 -135.251 -244.345 -330.735 -244.345 -11.4662 105.017 -330.735 105.017 -69.3997 GPRESSURE: 41084000 -71.2206 -69.4761 -200.625 -185.524 168.63 213.903 -378.475 7.68087 -120.993 PRESSAVG: 41084000 32.4485 30.1648 -41.6942 30.1648 -55.7142 13.5176 -41.6942 13.5176 -8.80201 GPRESSAVG: 41084000 33.8508 31.914 -40.7758 32.8228 -56.6319 13.9719 -42.0821 14.0728 -8.45563 TIMING: 41084000 CPU: 1371.83, 0.00855595/step Wall: 1371.83, 0.00855595/step, 21.1902 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41084000 1918.6085 10323.5633 6919.8266 82.8568 -67610.8069 -754.5336 0.0000 0.0000 21975.3453 -27145.1400 310.5447 -49120.4853 -26965.8495 310.6973 -72.0390 -7.8614 311140.1282 -10.6892 -10.4122 PRESSURE: 41084500 289.782 60.0894 67.2928 60.0894 -341.784 150.202 67.2928 150.202 -296.137 GPRESSURE: 41084500 120.535 90.6358 23.9322 87.9375 -167.65 187.608 196.864 222.94 -261.236 PRESSAVG: 41084500 -17.0996 -55.3763 3.41999 -55.3763 14.3648 8.45979 3.41999 8.45979 -0.607288 GPRESSAVG: 41084500 -17.7609 -56.1856 1.70579 -56.7711 14.6693 8.93405 2.27206 7.92789 -1.85671 TIMING: 41084500 CPU: 1376.1, 0.00854775/step Wall: 1376.1, 0.00854775/step, 21.1687 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41084500 1933.4482 10270.1024 6898.5501 80.5022 -67725.4554 -554.0580 0.0000 0.0000 21913.1219 -27183.7886 309.6654 -49096.9105 -27022.6759 310.3800 -116.0464 -102.7837 311823.2797 -1.1141 -1.6495 WRITING COORDINATES TO DCD FILE AT STEP 41085000 WRITING COORDINATES TO RESTART FILE AT STEP 41085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41085000 157.023 -241.932 215.647 -241.932 -312.702 542.675 215.647 542.675 -362.127 GPRESSURE: 41085000 224.559 -334.236 26.3559 -234.812 -220.187 667.347 312.203 541.137 -369.309 PRESSAVG: 41085000 58.022 -107.119 40.7146 -107.119 38.5284 7.00988 40.7146 7.00988 -0.989074 GPRESSAVG: 41085000 58.3891 -106.548 42.6467 -106.912 37.4011 8.57224 41.0355 6.47737 0.216604 TIMING: 41085000 CPU: 1380.41, 0.00861222/step Wall: 1380.41, 0.00861222/step, 21.3272 hours remaining, 3754.609375 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: 41085000 1896.5994 10305.7316 6928.3174 102.3822 -67886.5107 -464.3745 0.0000 0.0000 22032.6657 -27085.1890 311.3547 -49117.8547 -26909.2986 311.3640 -172.6019 -121.6457 311044.7018 31.8538 32.0023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41085000 LDB: ============= START OF LOAD BALANCING ============== 1383.5 LDB: ============== END OF LOAD BALANCING =============== 1383.5 LDB: =============== DONE WITH MIGRATION ================ 1383.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1383.85 LDB: Largest compute 134 load 0.042371 is 14.3% of average load 0.296912 LDB: Average compute 0.010172 is 3.4% of average load 0.296912 LDB: TIME 1383.85 LOAD: AVG 0.296912 MAX 0.324243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1383.85 LOAD: AVG 0.296912 MAX 0.324243 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1383.86 LOAD: AVG 0.296912 MAX 0.313086 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1383.86 LDB: =============== DONE WITH MIGRATION ================ 1383.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41085500 -487.942 37.1805 5.34129 37.1805 -17.7695 -152.17 5.34129 -152.17 -688.36 GPRESSURE: 41085500 -410.559 7.87951 -54.5311 -35.1309 25.806 -179.915 42.9111 -313.362 -697.096 PRESSAVG: 41085500 -16.1307 -106.369 20.2855 -106.369 -24.914 11.882 20.2855 11.882 -25.5799 GPRESSAVG: 41085500 -13.7166 -107.812 19.3296 -105.629 -23.135 9.84073 20.2178 10.5814 -25.9178 TIMING: 41085500 CPU: 1384.71, 0.00860281/step Wall: 1384.71, 0.00860281/step, 21.3027 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41085500 1822.5025 10428.6382 6861.8218 81.3366 -67378.0932 -871.3849 0.0000 0.0000 22023.9973 -27031.1817 311.2322 -49055.1790 -26853.8102 311.2879 -398.0240 -360.6165 312497.6521 -22.2082 -20.9231 PRESSURE: 41086000 -26.1165 -48.4885 -4.65727 -48.4885 553.628 -40.0043 -4.65727 -40.0043 201.642 GPRESSURE: 41086000 199.624 -171.301 -43.5545 63.0412 478.794 -54.138 -28.5496 101.71 91.3925 PRESSAVG: 41086000 -0.713447 -39.5114 1.33463 -39.5114 14.7463 -42.263 1.33463 -42.263 11.3037 GPRESSAVG: 41086000 -1.10929 -39.5681 0.0224193 -39.4948 14.0633 -41.3556 -0.536625 -40.8461 11.6395 TIMING: 41086000 CPU: 1389.02, 0.00862659/step Wall: 1389.02, 0.00862659/step, 21.3604 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41086000 1878.6242 10489.0613 6923.8168 81.2134 -67872.9877 -420.5378 0.0000 0.0000 21857.1863 -27063.6235 308.8749 -48920.8099 -26898.1817 311.2243 243.0509 256.6038 310630.0707 8.4455 8.1978 PRESSURE: 41086500 245.299 -180.002 140.646 -180.002 -59.2662 199.567 140.646 199.567 -102.531 GPRESSURE: 41086500 324.628 -144.947 96.0828 -190.945 9.07837 155.173 79.6829 160.936 -149.052 PRESSAVG: 41086500 19.2453 -78.4273 19.0752 -78.4273 -6.51551 90.8123 19.0752 90.8123 -16.5506 GPRESSAVG: 41086500 19.7737 -79.2503 19.4416 -79.1028 -8.21305 92.6412 20.6481 87.1823 -18.4491 TIMING: 41086500 CPU: 1393.36, 0.00867962/step Wall: 1393.36, 0.00867962/step, 21.4905 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41086500 1891.4047 10407.6724 6950.9836 79.0186 -67559.5108 -742.7225 0.0000 0.0000 21949.8900 -27023.2639 310.1850 -48973.1539 -26847.6197 312.0844 27.8337 61.5514 310443.9248 -1.2736 -2.2962 LDB: ============= START OF LOAD BALANCING ============== 1397.34 LDB: ============== END OF LOAD BALANCING =============== 1397.34 LDB: =============== DONE WITH MIGRATION ================ 1397.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1397.69 LDB: Largest compute 952 load 0.038932 is 13.0% of average load 0.298427 LDB: Average compute 0.010258 is 3.4% of average load 0.298427 LDB: TIME 1397.69 LOAD: AVG 0.298427 MAX 0.325392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1397.69 LOAD: AVG 0.298427 MAX 0.325392 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1397.7 LOAD: AVG 0.298427 MAX 0.314642 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1397.7 LDB: =============== DONE WITH MIGRATION ================ 1397.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41087000 360.143 -164.022 -14.6728 -164.022 38.3868 13.1719 -14.6728 13.1719 -364.497 GPRESSURE: 41087000 430.588 -111.24 -111.992 -82.6526 -4.48761 21.1027 342.687 -141.751 -399.298 PRESSAVG: 41087000 83.4607 -30.9311 -43.6886 -30.9311 -71.3289 84.835 -43.6886 84.835 49.2012 GPRESSAVG: 41087000 82.3584 -28.9465 -41.9181 -30.5342 -70.4869 83.1467 -43.6502 84.069 49.0168 TIMING: 41087000 CPU: 1397.69, 0.00864869/step Wall: 1397.69, 0.00864869/step, 21.4127 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41087000 1882.8730 10485.5573 6934.4058 95.7198 -67673.7846 -779.2178 0.0000 0.0000 22010.7309 -27043.7156 311.0448 -49054.4465 -26874.3022 311.1913 11.3442 8.9339 310404.8424 20.4443 20.2961 PRESSURE: 41087500 374.312 -57.2387 109.8 -57.2387 -147.662 283.181 109.8 283.181 329.722 GPRESSURE: 41087500 592.565 90.1694 183.495 -102.259 -114.087 217.178 -40.3623 159.144 96.1549 PRESSAVG: 41087500 61.5001 -35.1279 6.10101 -35.1279 -73.9265 0.815948 6.10101 0.815948 -32.7854 GPRESSAVG: 41087500 62.1568 -34.4438 7.31223 -33.6059 -72.9752 1.56735 4.2118 0.676593 -32.3309 TIMING: 41087500 CPU: 1401.98, 0.00859084/step Wall: 1401.98, 0.00859084/step, 21.2683 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41087500 1869.2510 10261.9537 6863.3232 86.3113 -67836.9275 -540.5630 0.0000 0.0000 22035.7487 -27260.9026 311.3983 -49296.6513 -27090.5055 310.7786 185.4577 191.5442 310694.6183 -15.0706 -14.3831 PRESSURE: 41088000 -259.978 -162.525 -386.425 -162.525 -343.242 -304.588 -386.425 -304.588 -308.461 GPRESSURE: 41088000 -187.942 -327.239 -280.725 -205.305 -349.044 -247.605 -321.143 -286.11 -355.679 PRESSAVG: 41088000 78.2489 -23.8711 29.7392 -23.8711 -59.1363 -10.6904 29.7392 -10.6904 -30.3976 GPRESSAVG: 41088000 77.9518 -26.3399 29.4852 -23.7283 -61.2997 -9.66116 31.8529 -11.6927 -30.8478 TIMING: 41088000 CPU: 1406.29, 0.00861432/step Wall: 1406.29, 0.00861432/step, 21.3252 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41088000 1881.8458 10418.2100 6855.5768 82.8780 -67731.6138 -778.9935 0.0000 0.0000 22037.6150 -27234.4818 311.4247 -49272.0968 -27060.8671 309.4747 -303.8936 -297.5549 311156.6632 -3.7617 -4.7319 LDB: ============= START OF LOAD BALANCING ============== 1411.09 LDB: ============== END OF LOAD BALANCING =============== 1411.09 LDB: =============== DONE WITH MIGRATION ================ 1411.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1411.44 LDB: Largest compute 143 load 0.041058 is 13.8% of average load 0.297823 LDB: Average compute 0.010174 is 3.4% of average load 0.297823 LDB: TIME 1411.44 LOAD: AVG 0.297823 MAX 0.323236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1411.44 LOAD: AVG 0.297823 MAX 0.323236 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1411.45 LOAD: AVG 0.297823 MAX 0.313938 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1411.45 LDB: =============== DONE WITH MIGRATION ================ 1411.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 41088500 -158.716 -94.9843 27.1759 -94.9843 -157.12 182.504 27.1759 182.504 108.014 GPRESSURE: 41088500 -184.788 32.7118 -49.3593 -108.178 -53.7173 230.952 70.7856 44.4512 112.414 PRESSAVG: 41088500 -22.0251 -38.1874 1.30566 -38.1874 -21.2789 -10.0955 1.30566 -10.0955 -37.6123 GPRESSAVG: 41088500 -23.947 -36.6955 0.935839 -38.7767 -21.781 -9.05119 -1.0199 -10.5836 -38.9772 TIMING: 41088500 CPU: 1410.59, 0.00859024/step Wall: 1410.59, 0.00859025/step, 21.2644 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41088500 1883.2539 10497.8261 6832.8201 79.7614 -67629.1016 -734.6711 0.0000 0.0000 22090.5914 -26979.5199 312.1733 -49070.1113 -26806.2308 311.5528 -69.2740 -42.0304 310866.1247 -26.9721 -28.2350 PRESSURE: 41089000 -204.681 -138.356 -153.718 -138.356 302.112 -25.2425 -153.718 -25.2425 432.04 GPRESSURE: 41089000 -183.67 -106.199 -73.6893 -77.6875 208.267 22.8689 -169.949 -155.207 509.389 PRESSAVG: 41089000 70.6919 -1.8823 42.4351 -1.8823 -61.236 -16.2962 42.4351 -16.2962 4.519 GPRESSAVG: 41089000 71.1982 -3.01748 43.233 -0.245305 -61.1999 -15.8307 42.1109 -14.7126 5.54409 TIMING: 41089000 CPU: 1414.86, 0.00855163/step Wall: 1414.86, 0.00855163/step, 21.1677 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41089000 1865.5135 10375.3877 6877.4322 92.7863 -67757.9086 -620.1473 0.0000 0.0000 21893.4942 -27273.4420 309.3880 -49166.9362 -27107.2730 310.9705 176.4904 177.9952 311169.1639 4.6583 5.1808 PRESSURE: 41089500 -152.99 266.15 139.043 266.15 -261.772 418.895 139.043 418.895 626.21 GPRESSURE: 41089500 -161.028 164.532 65.8254 278.348 -27.967 387.67 349.334 288.628 526.509 PRESSAVG: 41089500 36.9566 -6.06144 -69.1451 -6.06144 4.32692 61.2073 -69.1451 61.2073 -23.1374 GPRESSAVG: 41089500 38.2914 -5.59987 -67.312 -5.95083 3.62159 60.7768 -68.3064 60.4633 -23.4856 TIMING: 41089500 CPU: 1419.12, 0.00850678/step Wall: 1419.12, 0.00850678/step, 21.0555 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41089500 1819.4129 10454.0777 6852.5879 73.4632 -68165.5947 -365.1519 0.0000 0.0000 22166.7984 -27164.4064 313.2502 -49331.2049 -26992.4712 310.2742 70.4828 112.5047 310308.9883 6.0487 6.1425 LDB: ============= START OF LOAD BALANCING ============== 1424.8 LDB: ============== END OF LOAD BALANCING =============== 1424.8 LDB: =============== DONE WITH MIGRATION ================ 1424.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1425.14 LDB: Largest compute 143 load 0.039998 is 13.4% of average load 0.298144 LDB: Average compute 0.010198 is 3.4% of average load 0.298144 LDB: TIME 1425.14 LOAD: AVG 0.298144 MAX 0.323205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1425.14 LOAD: AVG 0.298144 MAX 0.323205 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1425.15 LOAD: AVG 0.298144 MAX 0.314096 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1425.15 LDB: =============== DONE WITH MIGRATION ================ 1425.15 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41090000 WRITING COORDINATES TO RESTART FILE AT STEP 41090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41090000 -26.919 -326.743 -124.725 -326.743 63.7608 2.33756 -124.725 2.33756 337.129 GPRESSURE: 41090000 64.5285 -322.691 -159.706 -170.578 113.086 126.963 -163.097 -162.896 233.683 PRESSAVG: 41090000 4.99802 -35.4717 13.0064 -35.4717 -12.9294 -22.7662 13.0064 -22.7662 -4.98958 GPRESSAVG: 41090000 4.1878 -34.6348 13.1131 -36.0248 -14.6442 -21.5136 12.8856 -24.0102 -3.1685 TIMING: 41090000 CPU: 1423.44, 0.0086413/step Wall: 1423.44, 0.0086413/step, 21.3872 hours remaining, 3754.609375 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: 41090000 1817.3068 10443.6467 6889.0840 95.5772 -67865.7804 -562.9857 0.0000 0.0000 21944.3053 -27238.8461 310.1061 -49183.1514 -27068.5914 311.0393 124.6570 137.0993 311269.8768 -4.3070 -4.5416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41090000 PRESSURE: 41090500 9.51447 -317.975 71.0681 -317.975 -23.9403 -232.697 71.0681 -232.697 -7.9334 GPRESSURE: 41090500 119.718 -216.266 -86.3342 -316.223 -85.4437 -227.545 203.853 -324.61 -63.0614 PRESSAVG: 41090500 9.47961 4.98317 10.0322 4.98317 44.7893 -20.2003 10.0322 -20.2003 -16.8687 GPRESSAVG: 41090500 8.90841 3.89796 10.4482 6.37107 47.8921 -18.7831 11.337 -20.9916 -17.1924 TIMING: 41090500 CPU: 1427.76, 0.00864978/step Wall: 1427.76, 0.00864978/step, 21.407 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41090500 1960.8772 10301.2347 6884.3303 76.1145 -67739.9854 -573.6904 0.0000 0.0000 22014.7817 -27076.3374 311.1020 -49091.1191 -26905.2976 311.3862 -7.4531 -9.5957 310562.1457 12.4667 13.2027 PRESSURE: 41091000 180.347 50.2096 144.616 50.2096 -37.0169 220.146 144.616 220.146 389.88 GPRESSURE: 41091000 260.495 56.8847 224.426 -64.2241 -92.7144 186.578 217.068 43.4126 401.4 PRESSAVG: 41091000 -13.2326 10.1345 -15.6427 10.1345 -19.4906 -43.4374 -15.6427 -43.4374 10.6088 GPRESSAVG: 41091000 -13.4589 12.3245 -16.4599 9.41735 -20.1274 -42.5021 -19.6174 -41.466 10.8105 TIMING: 41091000 CPU: 1432.05, 0.00857323/step Wall: 1432.05, 0.00857323/step, 21.2164 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41091000 1877.4738 10316.5183 6877.1268 89.1099 -67739.0568 -649.8291 0.0000 0.0000 22050.2628 -27178.3943 311.6034 -49228.6571 -27003.8311 310.8068 177.7368 189.7272 311527.7232 -7.3715 -7.5919 PRESSURE: 41091500 721.423 -82.389 348.361 -82.389 267.652 74.7145 348.361 74.7145 624.007 GPRESSURE: 41091500 729.684 -82.1698 521.688 -241.158 391.581 33.6848 255.051 41.6536 582.123 PRESSAVG: 41091500 17.4555 49.4173 -17.6239 49.4173 70.31 0.949762 -17.6239 0.949762 24.9542 GPRESSAVG: 41091500 16.853 47.9508 -17.84 49.3827 71.25 -2.60825 -14.9351 1.25286 24.8323 TIMING: 41091500 CPU: 1436.33, 0.0085636/step Wall: 1436.33, 0.0085636/step, 21.1914 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41091500 1783.5521 10411.1895 6864.5004 85.5191 -67717.6868 -464.4589 0.0000 0.0000 22033.2800 -27004.1046 311.3634 -49037.3846 -26835.7565 310.9430 537.6943 567.7961 308931.3288 37.5732 37.6451 LDB: ============= START OF LOAD BALANCING ============== 1438.57 LDB: ============== END OF LOAD BALANCING =============== 1438.57 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1438.57 LDB: ============= START OF LOAD BALANCING ============== 1438.91 LDB: Largest compute 754 load 0.038292 is 12.9% of average load 0.296826 LDB: Average compute 0.010197 is 3.4% of average load 0.296826 LDB: TIME 1438.91 LOAD: AVG 0.296826 MAX 0.330071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1438.91 LOAD: AVG 0.296826 MAX 0.330071 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1438.91 LOAD: AVG 0.296826 MAX 0.313088 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1438.92 LDB: =============== DONE WITH MIGRATION ================ 1438.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41092000 48.6207 143.144 -28.3063 143.144 -654.145 317.82 -28.3063 317.82 362.876 GPRESSURE: 41092000 138.915 205.421 -126.044 73.5047 -667.871 437.862 42.8304 418.443 325.913 PRESSAVG: 41092000 -1.73959 62.8418 33.3829 62.8418 -35.2895 9.35369 33.3829 9.35369 15.279 GPRESSAVG: 41092000 -1.94165 62.4132 33.5846 62.1217 -36.0159 11.2443 30.9265 7.645 15.2158 TIMING: 41092000 CPU: 1440.63, 0.00860376/step Wall: 1440.63, 0.00860376/step, 21.2895 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41092000 1864.3107 10225.5831 6856.4243 84.6788 -67766.5264 -506.7786 0.0000 0.0000 22024.3688 -27217.9391 311.2375 -49242.3080 -27043.1147 310.8811 -80.8828 -67.6810 311934.0789 -7.2500 -7.5806 PRESSURE: 41092500 -789.273 -131.154 -160.697 -131.154 -112.192 -18.1716 -160.697 -18.1716 -637.677 GPRESSURE: 41092500 -638.045 -65.5242 -80.9756 59.3699 -149.49 105.962 -139.98 -74.8726 -701.546 PRESSAVG: 41092500 9.92167 6.76444 -42.8448 6.76444 -23.1215 79.8193 -42.8448 79.8193 29.8127 GPRESSAVG: 41092500 9.03798 8.32226 -42.465 7.51388 -23.0517 80.7197 -41.8888 80.6283 29.4042 TIMING: 41092500 CPU: 1444.86, 0.00846443/step Wall: 1444.86, 0.00846443/step, 20.9436 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41092500 1871.4675 10436.2486 6852.1453 90.7139 -67749.2655 -501.5449 0.0000 0.0000 22044.1350 -26956.1001 311.5168 -49000.2351 -26780.5533 310.4019 -513.0476 -496.3603 312535.4269 5.5376 5.1302 PRESSURE: 41093000 162.548 12.9981 -217.422 12.9981 -17.0308 -359.196 -217.422 -359.196 -118.962 GPRESSURE: 41093000 12.3088 -117.496 -157.576 185.577 66.4032 -324.977 -188.519 -416.339 60.0449 PRESSAVG: 41093000 26.8558 -64.391 -25.9549 -64.391 -7.97874 75.707 -25.9549 75.707 29.4449 GPRESSAVG: 41093000 26.7261 -65.586 -23.1782 -65.7332 -6.80041 74.6408 -25.4858 76.4057 30.7827 TIMING: 41093000 CPU: 1449.16, 0.00860066/step Wall: 1449.16, 0.00860066/step, 21.2795 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41093000 1902.8059 10571.8225 6814.2787 99.5795 -67846.6333 -464.7891 0.0000 0.0000 21893.6576 -27029.2780 309.3903 -48922.9357 -26859.8224 311.0776 8.8519 46.2523 311103.7536 16.1073 16.9028 LDB: ============= START OF LOAD BALANCING ============== 1452.25 LDB: ============== END OF LOAD BALANCING =============== 1452.25 LDB: =============== DONE WITH MIGRATION ================ 1452.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1452.59 LDB: Largest compute 3244 load 0.038881 is 13.1% of average load 0.296558 LDB: Average compute 0.010152 is 3.4% of average load 0.296558 LDB: TIME 1452.59 LOAD: AVG 0.296558 MAX 0.324338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1452.6 LOAD: AVG 0.296558 MAX 0.324338 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1452.6 LOAD: AVG 0.296558 MAX 0.312718 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1452.6 LDB: =============== DONE WITH MIGRATION ================ 1452.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41093500 262.231 -100.694 -49.83 -100.694 -67.254 80.7611 -49.83 80.7611 195.796 GPRESSURE: 41093500 161.845 19.5535 36.4432 -153.62 61.5324 56.6253 -168.06 15.0288 316.385 PRESSAVG: 41093500 -6.82412 -77.0069 -15.251 -77.0069 -22.8677 4.14425 -15.251 4.14425 3.01695 GPRESSAVG: 41093500 -7.48021 -76.4679 -16.5138 -76.767 -21.8881 3.48033 -14.9063 3.5603 3.28909 TIMING: 41093500 CPU: 1453.47, 0.0086026/step Wall: 1453.47, 0.0086026/step, 21.2831 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41093500 1814.7370 10446.1170 6863.8421 96.4083 -67899.2145 -417.3781 0.0000 0.0000 21840.8805 -27254.6077 308.6445 -49095.4882 -27077.2939 311.3344 130.2579 179.9208 310994.3064 -8.8916 -8.6931 PRESSURE: 41094000 -340.106 -267.182 174.173 -267.182 -640.703 -96.6136 174.173 -96.6136 -27.8611 GPRESSURE: 41094000 -338.836 -157.638 218.655 -235.704 -487.912 -225.817 13.5121 158.064 -52.6677 PRESSAVG: 41094000 60.8707 -56.337 33.575 -56.337 -12.5142 -1.19936 33.575 -1.19936 -15.247 GPRESSAVG: 41094000 60.1008 -56.9134 33.4637 -52.7495 -15.3387 -0.447361 32.927 0.647414 -14.2922 TIMING: 41094000 CPU: 1457.75, 0.00857549/step Wall: 1457.75, 0.00857549/step, 21.2148 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41094000 1847.3718 10270.3625 6854.5849 81.3449 -67413.3280 -765.3894 0.0000 0.0000 22032.6866 -27092.3667 311.3550 -49125.0534 -26922.2145 310.2175 -336.2234 -293.1384 311994.9985 11.0365 10.1566 PRESSURE: 41094500 111.856 11.4457 80.7185 11.4457 -209.859 260.016 80.7185 260.016 -163.361 GPRESSURE: 41094500 -18.0654 123.262 90.768 39.9426 -143.216 152.783 11.4265 152.534 -66.5917 PRESSAVG: 41094500 -20.464 -60.97 63.1393 -60.97 16.6249 -17.33 63.1393 -17.33 31.9619 GPRESSAVG: 41094500 -22.2291 -61.1534 64.2877 -62.7746 16.596 -17.8114 63.6622 -20.312 29.092 TIMING: 41094500 CPU: 1462.09, 0.00866415/step Wall: 1462.09, 0.00866415/step, 21.4329 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41094500 1847.2430 10369.2738 6804.9887 78.7116 -67815.2382 -599.3782 0.0000 0.0000 21924.8175 -27389.5817 309.8307 -49314.3992 -27225.1872 309.5940 -87.1216 -75.9576 311703.2626 9.3743 7.8196 LDB: ============= START OF LOAD BALANCING ============== 1466.04 LDB: ============== END OF LOAD BALANCING =============== 1466.04 LDB: =============== DONE WITH MIGRATION ================ 1466.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1466.4 LDB: Largest compute 2936 load 0.039952 is 13.1% of average load 0.304071 LDB: Average compute 0.010174 is 3.3% of average load 0.304071 LDB: TIME 1466.4 LOAD: AVG 0.304071 MAX 0.333407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1466.4 LOAD: AVG 0.304071 MAX 0.333407 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1466.41 LOAD: AVG 0.304071 MAX 0.320508 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1466.41 LDB: =============== DONE WITH MIGRATION ================ 1466.41 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41095000 WRITING COORDINATES TO RESTART FILE AT STEP 41095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41095000 -191.774 -57.3985 -145.77 -57.3985 128.158 -46.3606 -145.77 -46.3606 26.6612 GPRESSURE: 41095000 -187.38 -52.8621 -166.341 37.9773 176.034 -126.769 48.4705 -86.3808 103.574 PRESSAVG: 41095000 45.1536 -61.1602 -24.1405 -61.1602 -57.2962 73.8368 -24.1405 73.8368 21.6257 GPRESSAVG: 41095000 46.9256 -60.1243 -25.6893 -60.2675 -59.2503 73.4689 -22.4841 73.5037 22.7594 TIMING: 41095000 CPU: 1466.44, 0.00869994/step Wall: 1466.44, 0.00869994/step, 21.5203 hours remaining, 3754.609375 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: 41095000 1846.8893 10306.8307 6872.7402 94.8200 -67972.6076 -516.7677 0.0000 0.0000 21846.0672 -27522.0278 308.7178 -49368.0951 -27348.3446 309.0046 -12.3183 30.7425 311812.8468 3.1610 3.4782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41095000 PRESSURE: 41095500 -328.755 129.98 -94.782 129.98 -640.476 22.0419 -94.782 22.0419 -142.939 GPRESSURE: 41095500 -325.509 138.77 -193.516 92.6791 -553.69 111.159 -125.882 -62.9817 -160.98 PRESSAVG: 41095500 -17.7509 3.56459 -22.7973 3.56459 -17.79 63.5518 -22.7973 63.5518 24.9326 GPRESSAVG: 41095500 -16.3167 3.15603 -20.2285 4.96223 -16.492 61.3818 -25.0954 64.0705 23.3638 TIMING: 41095500 CPU: 1470.68, 0.00848819/step Wall: 1470.68, 0.00848818/step, 20.9953 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41095500 1854.2160 10353.3848 6884.9049 88.8448 -67693.8609 -683.3673 0.0000 0.0000 22001.6858 -27194.1919 310.9169 -49195.8777 -27021.8584 309.6083 -370.7234 -346.7264 311706.1059 -3.5361 -3.1483 PRESSURE: 41096000 343.819 -334.504 -175.369 -334.504 755.367 -64.6577 -175.369 -64.6577 829.228 GPRESSURE: 41096000 482.846 -240.988 -247.56 -434.396 748.598 -107.186 -120.384 -161.811 748.265 PRESSAVG: 41096000 21.424 -45.2858 -14.8063 -45.2858 -10.7304 -20.3173 -14.8063 -20.3173 12.7658 GPRESSAVG: 41096000 21.1556 -44.5343 -14.9114 -46.3802 -9.05227 -19.194 -14.0077 -21.3634 12.103 TIMING: 41096000 CPU: 1475.02, 0.00868309/step Wall: 1475.02, 0.00868309/step, 21.4762 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41096000 1826.2701 10407.2307 6842.2375 89.3555 -67881.0943 -301.4951 0.0000 0.0000 21919.1254 -27098.3703 309.7502 -49017.4956 -26927.4272 310.2913 642.8045 659.9029 311698.9789 7.8198 8.0688 LDB: ============= START OF LOAD BALANCING ============== 1479.83 LDB: ============== END OF LOAD BALANCING =============== 1479.83 LDB: =============== DONE WITH MIGRATION ================ 1479.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1480.18 LDB: Largest compute 754 load 0.040069 is 13.4% of average load 0.299605 LDB: Average compute 0.010168 is 3.4% of average load 0.299605 LDB: TIME 1480.18 LOAD: AVG 0.299605 MAX 0.326109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1480.19 LOAD: AVG 0.299605 MAX 0.326109 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1480.19 LOAD: AVG 0.299605 MAX 0.315985 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1480.19 LDB: =============== DONE WITH MIGRATION ================ 1480.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41096500 -186.687 -371.392 195.562 -371.392 481.469 156.784 195.562 156.784 403.709 GPRESSURE: 41096500 -265.036 -166.979 -14.8731 -474.436 588.844 1.56931 223.313 43.3148 460.644 PRESSAVG: 41096500 28.9029 -56.4851 35.6959 -56.4851 -16.3824 31.9817 35.6959 31.9817 -15.3791 GPRESSAVG: 41096500 28.2146 -56.8397 34.1307 -58.0572 -17.9007 32.0201 35.6616 31.345 -14.7409 TIMING: 41096500 CPU: 1479.34, 0.0086364/step Wall: 1479.34, 0.0086364/step, 21.3595 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41096500 1886.4872 10360.2403 6817.5872 75.3750 -67709.2455 -473.0059 0.0000 0.0000 21852.6176 -27189.9441 308.8104 -49042.5617 -27011.9589 310.4088 232.8305 261.4839 310772.2508 -0.9528 -1.4757 PRESSURE: 41097000 -57.506 -465.971 -394.207 -465.971 -320.993 -145.649 -394.207 -145.649 56.9853 GPRESSURE: 41097000 32.2763 -460.392 -355.181 -392.399 -440.555 -87.5644 -369.38 -287.807 54.0858 PRESSAVG: 41097000 10.5232 -13.365 -109.809 -13.365 14.8695 -4.60771 -109.809 -4.60771 18.6188 GPRESSAVG: 41097000 10.4694 -12.2821 -109.23 -12.3303 13.801 -4.78292 -109.697 -3.3622 18.4145 TIMING: 41097000 CPU: 1483.62, 0.00855565/step Wall: 1483.62, 0.00855565/step, 21.1586 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41097000 1839.8211 10344.9056 6775.8569 74.1022 -68101.3840 -326.0617 0.0000 0.0000 21872.7282 -27520.0318 309.0946 -49392.7600 -27348.1496 309.4419 -107.1714 -118.0643 311666.0193 14.6705 14.2283 PRESSURE: 41097500 -272.969 -49.5636 -48.6265 -49.5636 -875.476 -134.225 -48.6265 -134.225 -96.6984 GPRESSURE: 41097500 -289.24 172.669 -34.59 38.8429 -808.309 -92.6649 -11.5115 -147.71 -104.866 PRESSAVG: 41097500 16.6735 -50.48 32.9978 -50.48 -18.5385 60.2432 32.9978 60.2432 3.93059 GPRESSAVG: 41097500 15.6968 -47.2769 32.4409 -52.7596 -17.632 60.6147 33.4815 60.6175 3.3812 TIMING: 41097500 CPU: 1487.93, 0.00862625/step Wall: 1487.93, 0.00862625/step, 21.332 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41097500 1890.2317 10388.4423 6900.2349 81.6617 -67899.5709 -601.4867 0.0000 0.0000 21799.0625 -27441.4246 308.0536 -49240.4871 -27271.8724 309.2810 -415.0476 -400.8051 310942.1408 0.6885 0.4820 LDB: ============= START OF LOAD BALANCING ============== 1493.61 LDB: ============== END OF LOAD BALANCING =============== 1493.61 LDB: =============== DONE WITH MIGRATION ================ 1493.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1493.97 LDB: Largest compute 754 load 0.039517 is 13.0% of average load 0.304665 LDB: Average compute 0.010236 is 3.4% of average load 0.304665 LDB: TIME 1493.97 LOAD: AVG 0.304665 MAX 0.3292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1493.97 LOAD: AVG 0.304665 MAX 0.3292 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1493.97 LOAD: AVG 0.304665 MAX 0.321218 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1493.98 LDB: =============== DONE WITH MIGRATION ================ 1493.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41098000 533.653 -198.79 214.664 -198.79 -257.173 -82.9531 214.664 -82.9531 -415.225 GPRESSURE: 41098000 372.052 -186.747 285.409 -195.005 -147.786 -98.37 200.969 -160.991 -301.267 PRESSAVG: 41098000 93.6499 -60.6766 68.7293 -60.6766 -62.99 67.0364 68.7293 67.0364 -9.96746 GPRESSAVG: 41098000 94.547 -61.2405 67.6133 -59.0037 -63.8877 67.455 69.5335 67.6001 -9.72269 TIMING: 41098000 CPU: 1492.28, 0.00869251/step Wall: 1492.28, 0.00869251/step, 21.4946 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41098000 1944.8150 10391.4023 6895.4372 82.7632 -68021.4357 -596.1917 0.0000 0.0000 22045.2227 -27257.9870 311.5322 -49303.2097 -27092.3938 310.0030 -46.2482 -25.6669 310063.1438 6.8975 6.9789 PRESSURE: 41098500 153.587 8.33174 -102.103 8.33174 2.05617 11.9715 -102.103 11.9715 56.171 GPRESSURE: 41098500 124.107 155.382 -31.1282 -258.322 20.9299 5.77787 -312.419 -88.5474 27.8083 PRESSAVG: 41098500 25.1803 -23.615 29.2578 -23.615 -2.01531 96.6836 29.2578 96.6836 -13.2412 GPRESSAVG: 41098500 25.0341 -21.6874 29.0046 -24.4013 -2.4236 96.7813 29.5223 95.2274 -13.3557 TIMING: 41098500 CPU: 1496.52, 0.00847752/step Wall: 1496.52, 0.00847752/step, 20.9618 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41098500 1885.0309 10486.5308 6831.3998 84.4924 -68038.2325 -378.0052 0.0000 0.0000 21873.3536 -27255.4302 309.1034 -49128.7838 -27085.7596 310.2846 70.6047 57.6151 311294.9045 3.3079 3.0850 PRESSURE: 41099000 234.299 162.135 126.133 162.135 -285.319 -253.38 126.133 -253.38 -122.998 GPRESSURE: 41099000 37.7423 58.2044 94.6617 147.313 -271.811 -185.952 166.285 -251.282 89.7334 PRESSAVG: 41099000 15.6335 -10.0671 -5.6151 -10.0671 -27.5682 27.3357 -5.6151 27.3357 12.1861 GPRESSAVG: 41099000 14.5221 -13.2633 -7.54829 -7.63648 -26.1899 27.5049 -4.77597 26.2163 10.857 TIMING: 41099000 CPU: 1500.83, 0.00862094/step Wall: 1500.83, 0.00862094/step, 21.3153 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41099000 1863.3095 10370.7303 6927.8445 84.8056 -68159.6436 -371.2973 0.0000 0.0000 22089.1013 -27195.1497 312.1522 -49284.2510 -27025.9641 310.5283 -58.0061 -48.1118 311242.1022 0.0838 -0.2703 PRESSURE: 41099500 321.808 -189.561 114.741 -189.561 158.676 214.366 114.741 214.366 58.6918 GPRESSURE: 41099500 368.246 -336.927 150.249 -179.711 26.9654 270.334 196.108 282.656 115.592 PRESSAVG: 41099500 1.9791 -4.06169 1.5437 -4.06169 -47.2255 6.92179 1.5437 6.92179 -13.4189 GPRESSAVG: 41099500 1.903 -1.90983 2.86421 -2.29732 -45.2535 6.4887 0.586623 7.80283 -13.6029 TIMING: 41099500 CPU: 1505.14, 0.00863007/step Wall: 1505.14, 0.00863007/step, 21.3367 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41099500 1927.2528 10481.8790 6898.2367 86.5871 -67905.0664 -502.0472 0.0000 0.0000 21838.0767 -27175.0813 308.6049 -49013.1579 -27009.5969 310.9468 179.7251 170.2676 311011.1199 -19.5551 -18.9845 LDB: ============= START OF LOAD BALANCING ============== 1507.37 LDB: ============== END OF LOAD BALANCING =============== 1507.38 LDB: =============== DONE WITH MIGRATION ================ 1507.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1507.72 LDB: Largest compute 138 load 0.037661 is 12.7% of average load 0.296121 LDB: Average compute 0.010206 is 3.4% of average load 0.296121 LDB: TIME 1507.72 LOAD: AVG 0.296121 MAX 0.319692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1507.72 LOAD: AVG 0.296121 MAX 0.319692 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1507.73 LOAD: AVG 0.296121 MAX 0.312024 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1507.73 LDB: =============== DONE WITH MIGRATION ================ 1507.73 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41100000 WRITING COORDINATES TO RESTART FILE AT STEP 41100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100000 -200.421 294.942 319.121 294.942 38.6455 -169.744 319.121 -169.744 -569.502 GPRESSURE: 41100000 -196.099 392.313 295.022 124.744 46.0155 -382.944 160.903 -164.985 -587.926 PRESSAVG: 41100000 -3.71222 20.9762 -18.7484 20.9762 -27.0348 -51.7755 -18.7484 -51.7755 -18.7315 GPRESSAVG: 41100000 -0.40672 19.7207 -19.8477 23.1582 -27.6286 -51.5636 -21.1293 -53.6104 -19.9266 TIMING: 41100000 CPU: 1509.47, 0.00866364/step Wall: 1509.47, 0.00866365/step, 21.4185 hours remaining, 3754.609375 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: 41100000 1835.5785 10315.3184 6868.2415 83.8345 -67662.1960 -647.0468 0.0000 0.0000 21927.5758 -27278.6940 309.8696 -49206.2698 -27107.3359 309.9935 -243.7592 -246.0029 311020.4982 -16.4929 -15.9873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41100000 PRESSURE: 41100500 -426.721 -141.826 116.805 -141.826 39.0466 598.935 116.805 598.935 277.964 GPRESSURE: 41100500 -458.255 -119.06 97.0974 -53.6172 77.2672 549.951 -77.4891 316.233 272.475 PRESSAVG: 41100500 45.5094 -35.189 13.5351 -35.189 -79.4428 -26.1976 13.5351 -26.1976 -14.1434 GPRESSAVG: 41100500 47.4078 -35.3799 12.7996 -34.4453 -77.8753 -28.9465 13.5394 -23.6047 -14.4768 TIMING: 41100500 CPU: 1513.78, 0.00861288/step Wall: 1513.78, 0.00861287/step, 21.2917 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41100500 1879.2389 10486.3057 6848.0572 90.0396 -67912.1396 -557.3059 0.0000 0.0000 21868.0870 -27297.7171 309.0290 -49165.8041 -27131.0034 309.1924 -36.5702 -36.1708 311123.9516 -16.0256 -14.9814 PRESSURE: 41101000 -137.923 108.035 169.343 108.035 283.998 287.858 169.343 287.858 63.304 GPRESSURE: 41101000 -142.538 3.279 78.9378 -6.41199 255.048 96.8845 340.067 236.315 157.278 PRESSAVG: 41101000 92.4151 -25.615 -54.2359 -25.615 -59.059 -13.6889 -54.2359 -13.6889 -18.407 GPRESSAVG: 41101000 92.6395 -25.2584 -54.5163 -25.2011 -60.1728 -12.06 -53.4495 -14.8 -15.404 TIMING: 41101000 CPU: 1518.09, 0.00862332/step Wall: 1518.09, 0.00862332/step, 21.3164 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41101000 1829.4031 10387.4153 6850.9675 87.6672 -67807.4727 -667.3986 0.0000 0.0000 21970.2426 -27349.1756 310.4726 -49319.4182 -27181.9312 308.8755 69.7932 89.9293 309928.0706 4.9830 5.6875 LDB: ============= START OF LOAD BALANCING ============== 1521.17 LDB: ============== END OF LOAD BALANCING =============== 1521.17 LDB: =============== DONE WITH MIGRATION ================ 1521.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1521.52 LDB: Largest compute 754 load 0.039668 is 13.4% of average load 0.296231 LDB: Average compute 0.010230 is 3.5% of average load 0.296231 LDB: TIME 1521.52 LOAD: AVG 0.296231 MAX 0.327345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1521.52 LOAD: AVG 0.296231 MAX 0.327345 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1521.52 LOAD: AVG 0.296231 MAX 0.312306 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1521.53 LDB: =============== DONE WITH MIGRATION ================ 1521.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41101500 356.992 -28.1883 -186.158 -28.1883 -276.998 66.8229 -186.158 66.8229 -429.218 GPRESSURE: 41101500 277.403 30.75 -226.484 158.426 -308.432 -132.636 -177.693 14.9236 -287.263 PRESSAVG: 41101500 22.2495 -80.7389 -69.1819 -80.7389 -40.3298 -27.6622 -69.1819 -27.6622 13.7396 GPRESSAVG: 41101500 22.3641 -79.832 -69.1223 -79.0979 -38.1718 -26.3997 -68.7804 -27.3374 13.6076 TIMING: 41101500 CPU: 1522.32, 0.00845949/step Wall: 1522.32, 0.0084595/step, 20.9102 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41101500 1884.9416 10341.7646 6817.5125 74.1430 -67914.6943 -456.5111 0.0000 0.0000 21797.5032 -27455.3404 308.0315 -49252.8436 -27297.6946 308.0008 -116.4082 -106.0977 310977.5629 -1.4469 -0.7333 PRESSURE: 41102000 305.161 663.647 -235.309 663.647 236.132 -5.60721 -235.309 -5.60721 -91.8037 GPRESSURE: 41102000 175.112 540.571 -130.542 542.453 327.982 -34.9786 -189.347 0.8258 -7.71689 PRESSAVG: 41102000 19.2555 -34.2358 -25.2256 -34.2358 -76.0628 5.22937 -25.2256 5.22937 47.7564 GPRESSAVG: 41102000 20.5181 -36.9569 -25.6629 -35.1194 -79.243 4.23767 -25.231 6.62786 47.9564 TIMING: 41102000 CPU: 1526.55, 0.0084558/step Wall: 1526.55, 0.0084558/step, 20.8999 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41102000 1845.1065 10309.9045 6829.0452 70.5853 -67571.4633 -583.9115 0.0000 0.0000 22093.3775 -27007.3559 312.2127 -49100.7333 -26831.0436 310.1694 149.8298 165.1256 312901.2606 -3.0170 -3.5895 PRESSURE: 41102500 -58.4795 166.092 271.329 166.092 -459.499 568.111 271.329 568.111 -641.751 GPRESSURE: 41102500 -200.011 297.885 101.277 260.028 -149.946 762.113 319.172 480.256 -728.443 PRESSAVG: 41102500 23.4812 41.6895 -42.8276 41.6895 5.78221 -11.5742 -42.8276 -11.5742 0.645832 GPRESSAVG: 41102500 23.5236 44.2339 -43.5871 44.3606 8.31169 -10.5551 -43.4015 -12.6384 1.10934 TIMING: 41102500 CPU: 1530.77, 0.00843488/step Wall: 1530.77, 0.00843488/step, 20.847 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41102500 1917.8797 10477.3009 6824.5788 83.3377 -67881.5321 -559.9505 0.0000 0.0000 22108.3772 -27030.0084 312.4246 -49138.3856 -26860.1894 310.9821 -386.5765 -359.4669 312055.7587 9.9698 10.9815 LDB: ============= START OF LOAD BALANCING ============== 1534.7 LDB: ============== END OF LOAD BALANCING =============== 1534.7 LDB: =============== DONE WITH MIGRATION ================ 1534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1535.04 LDB: Largest compute 754 load 0.040092 is 13.5% of average load 0.296140 LDB: Average compute 0.010176 is 3.4% of average load 0.296140 LDB: TIME 1535.04 LOAD: AVG 0.29614 MAX 0.328463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1535.04 LOAD: AVG 0.29614 MAX 0.328463 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1535.04 LOAD: AVG 0.29614 MAX 0.312142 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1535.05 LDB: =============== DONE WITH MIGRATION ================ 1535.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41103000 52.2696 -240.615 -152.195 -240.615 474.158 85.9055 -152.195 85.9055 192.169 GPRESSURE: 41103000 229.261 -257.608 -132.727 -287.554 510.255 1.59897 -16.8549 34.358 41.1166 PRESSAVG: 41103000 9.79825 -1.73955 -15.0608 -1.73955 -33.878 48.27 -15.0608 48.27 -3.30316 GPRESSAVG: 41103000 11.9432 -2.65708 -14.8385 -2.87465 -35.3713 47.3028 -15.9972 49.5201 -4.08246 TIMING: 41103000 CPU: 1535.01, 0.00849235/step Wall: 1535.01, 0.00849235/step, 20.9879 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41103000 1825.9621 10418.2347 6874.4101 80.7189 -67848.2426 -458.1835 0.0000 0.0000 21878.3092 -27228.7911 309.1734 -49107.1003 -27055.5381 310.3902 239.5320 260.2107 310169.1674 -9.1276 -9.1702 PRESSURE: 41103500 -190.207 76.5063 82.665 76.5063 37.192 483.506 82.665 483.506 -448.899 GPRESSURE: 41103500 -180.956 219.198 66.6892 82.7591 -40.5496 454.231 -141.821 577.467 -303.174 PRESSAVG: 41103500 90.6657 -16.6595 -11.1536 -16.6595 -51.9484 60.5126 -11.1536 60.5126 2.72238 GPRESSAVG: 41103500 91.2275 -18.4287 -12.385 -15.4394 -51.8895 60.5723 -10.1238 60.8245 3.1478 TIMING: 41103500 CPU: 1539.26, 0.0084863/step Wall: 1539.26, 0.0084863/step, 20.9718 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41103500 1858.2686 10426.7735 6846.0668 87.3152 -67517.5054 -709.3939 0.0000 0.0000 21952.2250 -27056.2501 310.2180 -49008.4750 -26876.6212 311.0038 -200.6381 -174.8932 312020.7618 13.8132 14.1619 PRESSURE: 41104000 128.458 246.275 -303.836 246.275 110.073 403.927 -303.836 403.927 -1201.47 GPRESSURE: 41104000 2.07708 470.27 -44.4706 88.3228 138.659 204.507 -199.331 320.376 -1059.56 PRESSAVG: 41104000 73.0721 42.2824 -21.4251 42.2824 -118.838 39.3558 -21.4251 39.3558 13.4863 GPRESSAVG: 41104000 72.7166 42.1178 -19.4568 41.191 -119.003 37.6587 -23.4322 41.1937 14.1881 TIMING: 41104000 CPU: 1543.51, 0.00851764/step Wall: 1543.51, 0.00851764/step, 21.048 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41104000 1909.3757 10408.0663 6897.4038 83.5623 -67448.0423 -819.0578 0.0000 0.0000 21809.9959 -27158.6962 308.2081 -48968.6921 -27004.2429 310.4189 -320.9785 -306.2739 312109.3880 -10.7599 -10.6994 LDB: ============= START OF LOAD BALANCING ============== 1548.28 LDB: ============== END OF LOAD BALANCING =============== 1548.28 LDB: =============== DONE WITH MIGRATION ================ 1548.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1548.62 LDB: Largest compute 2936 load 0.040648 is 13.8% of average load 0.295407 LDB: Average compute 0.010166 is 3.4% of average load 0.295407 LDB: TIME 1548.62 LOAD: AVG 0.295407 MAX 0.323745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.61 MB LDB: TIME 1548.62 LOAD: AVG 0.295407 MAX 0.323745 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: TIME 1548.63 LOAD: AVG 0.295407 MAX 0.311444 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.61 MB LDB: ============== END OF LOAD BALANCING =============== 1548.63 LDB: =============== DONE WITH MIGRATION ================ 1548.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41104500 -404.335 -350.127 -113.344 -350.127 292.547 -28.64 -113.344 -28.64 448.846 GPRESSURE: 41104500 -309.094 -377.86 -193.199 -268.823 235.612 -119.115 -133.231 193.677 437.556 PRESSAVG: 41104500 88.8975 13.2511 -16.5751 13.2511 -46.4216 -6.53397 -16.5751 -6.53397 -5.30466 GPRESSAVG: 41104500 88.915 11.5869 -16.7506 14.6967 -46.434 -4.18283 -14.2503 -6.5084 -6.02516 TIMING: 41104500 CPU: 1547.77, 0.00851018/step Wall: 1547.77, 0.00851018/step, 21.0284 hours remaining, 3754.609375 MB of memory in use. ENERGY: 41104500 1799.2698 10332.4841 6865.1325 78.9946 -67727.8093 -569.2282 0.0000 0.0000 21932.5770 -27288.5795 309.9403 -49221.1565 -27119.9576 310.1443 112.3527 121.3582 311448.5405 12.3904 12.1520 WRITING COORDINATES TO DCD FILE AT STEP 41105000 WRITING COORDINATES TO RESTART FILE AT STEP 41105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41105000 475.806 -117.751 553.668 -117.751 481.658 249.47 553.668 249.47 -924.767 GPRESSURE: 41105000 696.233 -236.332 360.428 -133.204 232.647 204.357 342.457 136.244 -895.181 PRESSAVG: 41105000 31.5426 46.2154 -46.6969 46.2154 26.6667 -25.5754 -46.6969 -25.5754 -12.1703 GPRESSAVG: 41105000 32.7478 44.5389 -46.5984 44.1924 25.204 -27.4483 -47.0312 -25.5806 -11.4123 TIMING: 41105000 CPU: 1552.05, 0.00856817/step Wall: 1552.05, 0.00856817/step, 21.1705 hours remaining, 3760.609375 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: 41105000 1893.9303 10372.2628 6833.1841 79.5444 -67682.5451 -654.3665 0.0000 0.0000 21922.9827 -27235.0072 309.8047 -49157.9899 -27067.6060 309.6794 10.8990 11.2330 312032.3960 15.3463 15.5131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41105000 PRESSURE: 41105500 80.568 369.487 -20.6478 369.487 -299.21 49.5298 -20.6478 49.5298 -547.475 GPRESSURE: 41105500 146.316 390.362 -79.7522 482.498 -322.899 54.7459 -5.28754 76.8017 -566.807 PRESSAVG: 41105500 25.216 26.0845 -21.1331 26.0845 -5.07182 -14.1784 -21.1331 -14.1784 -31.9853 GPRESSAVG: 41105500 23.8529 26.384 -21.2922 26.9128 -2.81688 -12.0202 -18.2323 -12.484 -32.3999 TIMING: 41105500 CPU: 1556.32, 0.00853308/step Wall: 1556.32, 0.00853308/step, 21.0826 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41105500 1890.0630 10336.1190 6862.3823 81.5808 -67719.2784 -621.5610 0.0000 0.0000 21877.7384 -27292.9559 309.1654 -49170.6943 -27125.4254 309.4460 -255.3723 -247.7964 311651.5047 -3.9470 -3.7879 LDB: ============= START OF LOAD BALANCING ============== 1561.98 LDB: ============== END OF LOAD BALANCING =============== 1561.98 LDB: =============== DONE WITH MIGRATION ================ 1561.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1562.32 LDB: Largest compute 144 load 0.036672 is 12.4% of average load 0.296264 LDB: Average compute 0.010192 is 3.4% of average load 0.296264 LDB: TIME 1562.32 LOAD: AVG 0.296264 MAX 0.325849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1562.32 LOAD: AVG 0.296264 MAX 0.325849 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1562.33 LOAD: AVG 0.296264 MAX 0.312401 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1562.33 LDB: =============== DONE WITH MIGRATION ================ 1562.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41106000 411.81 -343.741 431.024 -343.741 -52.536 89.6993 431.024 89.6993 21.6785 GPRESSURE: 41106000 380.139 -217.565 292.548 -232.051 12.9525 -6.30062 523.781 159.395 58.2138 PRESSAVG: 41106000 6.02883 35.1882 27.0655 35.1882 -12.2286 35.9316 27.0655 35.9316 -2.92184 GPRESSAVG: 41106000 6.88591 35.584 26.0069 37.6546 -12.8193 36.3448 26.1015 35.3964 -1.3934 TIMING: 41106000 CPU: 1560.6, 0.00856242/step Wall: 1560.6, 0.00856242/step, 21.1539 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41106000 1807.6430 10358.1777 6917.4928 93.7077 -67767.4192 -505.6954 0.0000 0.0000 21757.9937 -27338.0998 307.4732 -49096.0935 -27166.2057 309.6971 126.9843 150.4352 310561.6834 -3.0405 -2.4423 PRESSURE: 41106500 703.065 -251.985 -331.507 -251.985 380.83 -151.16 -331.507 -151.16 -47.1026 GPRESSURE: 41106500 717.56 -50.6507 -319.253 -153.546 397.326 18.4965 -235.831 60.6453 -71.899 PRESSAVG: 41106500 36.965 5.50394 1.16786 5.50394 3.34001 70.1506 1.16786 70.1506 -31.6387 GPRESSAVG: 41106500 37.0272 7.69614 2.79604 5.18435 2.98492 70.0268 3.01977 71.8465 -30.5424 TIMING: 41106500 CPU: 1564.86, 0.00851827/step Wall: 1564.86, 0.00851827/step, 21.0437 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41106500 1820.1543 10325.8908 6877.2135 92.2119 -67923.3494 -411.0792 0.0000 0.0000 21970.6215 -27248.3365 310.4779 -49218.9581 -27082.6238 309.3988 345.5975 347.6622 309271.8468 2.8888 3.1566 PRESSURE: 41107000 -0.0365438 -110.322 150.821 -110.322 -246.985 107.506 150.821 107.506 -200.133 GPRESSURE: 41107000 -30.6868 -126.854 53.4996 -178.963 -297.308 -11.5137 -137.414 -30.9288 -63.3704 PRESSAVG: 41107000 57.311 -25.9728 -57.9718 -25.9728 -85.2974 -20.625 -57.9718 -20.625 11.7878 GPRESSAVG: 41107000 56.7147 -24.9199 -58.1731 -24.9893 -85.4763 -22.2322 -55.9563 -21.1631 12.4009 TIMING: 41107000 CPU: 1569.15, 0.00857872/step Wall: 1569.15, 0.00857872/step, 21.1918 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41107000 1809.5385 10360.3809 6867.2966 78.8439 -67491.2406 -692.8193 0.0000 0.0000 22033.8958 -27034.1044 311.3721 -49068.0001 -26855.5285 310.5893 -149.0517 -130.4550 311427.1822 -5.3995 -5.4536 PRESSURE: 41107500 -303.985 295.356 -268.543 295.356 -385.388 119.945 -268.543 119.945 -117.951 GPRESSURE: 41107500 -83.7484 203.667 -351.584 181.76 -337.019 135.524 -223.745 254.582 -270.942 PRESSAVG: 41107500 15.3359 9.06927 -24.2353 9.06927 8.41515 -23.8265 -24.2353 -23.8265 17.8634 GPRESSAVG: 41107500 16.4906 7.47233 -23.3792 7.50469 9.11795 -24.3532 -26.1828 -26.9341 18.3747 TIMING: 41107500 CPU: 1573.4, 0.00850571/step Wall: 1573.4, 0.00850571/step, 21.0103 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41107500 1925.8920 10322.9927 6819.2875 68.5469 -67558.0919 -636.5316 0.0000 0.0000 21829.5109 -27228.3936 308.4838 -49057.9045 -27052.9356 310.5702 -269.1079 -230.5700 311680.0722 13.8715 14.6611 LDB: ============= START OF LOAD BALANCING ============== 1575.64 LDB: ============== END OF LOAD BALANCING =============== 1575.64 LDB: =============== DONE WITH MIGRATION ================ 1575.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1575.97 LDB: Largest compute 2942 load 0.039787 is 13.5% of average load 0.295563 LDB: Average compute 0.010152 is 3.4% of average load 0.295563 LDB: TIME 1575.98 LOAD: AVG 0.295563 MAX 0.318913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1575.98 LOAD: AVG 0.295563 MAX 0.318913 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1575.98 LOAD: AVG 0.295563 MAX 0.311738 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1575.98 LDB: =============== DONE WITH MIGRATION ================ 1575.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41108000 113.559 362.112 -458.392 362.112 -60.6945 90.6381 -458.392 90.6381 443.352 GPRESSURE: 41108000 204.439 348.413 -463.799 287.36 -108.758 139.225 -201.452 199.595 473.397 PRESSAVG: 41108000 21.1543 16.5144 -6.99781 16.5144 -23.4047 -0.571958 -6.99781 -0.571958 15.2192 GPRESSAVG: 41108000 21.1634 17.1387 -7.34207 16.9054 -23.0952 -0.918414 -7.467 -1.02072 16.3765 TIMING: 41108000 CPU: 1577.66, 0.00852524/step Wall: 1577.66, 0.00852525/step, 21.0574 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41108000 1838.5360 10314.5840 6873.9176 100.9408 -67590.2171 -724.6036 0.0000 0.0000 22009.9191 -27176.9231 311.0333 -49186.8423 -27013.7345 310.0832 165.4056 189.6928 311107.6579 4.3229 4.8149 PRESSURE: 41108500 746.475 -169.489 -89.3712 -169.489 -204.749 -248.732 -89.3712 -248.732 -452.66 GPRESSURE: 41108500 484.465 -240.394 69.2003 -132.414 78.7338 -137.813 -148.163 -167.456 -444.484 PRESSAVG: 41108500 -42.4483 8.78206 19.7474 8.78206 47.375 71.8805 19.7474 71.8805 0.61651 GPRESSAVG: 41108500 -42.1474 7.81363 20.4895 10.2192 45.698 73.2354 20.1793 72.3341 2.77684 TIMING: 41108500 CPU: 1581.91, 0.00849785/step Wall: 1581.91, 0.00849785/step, 20.9885 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41108500 1939.5052 10409.9344 6857.3955 91.3622 -67477.1991 -794.6726 0.0000 0.0000 21875.9559 -27097.7184 309.1402 -48973.6743 -26924.6098 311.1325 29.6885 39.5718 311874.8110 1.8477 2.1092 PRESSURE: 41109000 -82.8056 -8.67545 -143.45 -8.67545 17.4702 234.852 -143.45 234.852 -545.416 GPRESSURE: 41109000 -174.355 75.7418 -91.6967 7.44478 68.0478 130.584 -33.192 284.071 -448.164 PRESSAVG: 41109000 -51.5457 -45.856 -18.4722 -45.856 31.9786 40.1464 -18.4722 40.1464 13.8533 GPRESSAVG: 41109000 -49.8181 -43.728 -19.6105 -45.6107 32.3708 37.7707 -15.2598 40.5699 13.713 TIMING: 41109000 CPU: 1586.16, 0.00849964/step Wall: 1586.16, 0.00849964/step, 20.9917 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41109000 1898.2959 10421.3205 6826.9626 97.6426 -67438.9555 -813.8305 0.0000 0.0000 21992.8615 -27015.7029 310.7922 -49008.5644 -26838.5414 310.3263 -203.5838 -184.8239 311166.3112 -1.9046 -1.2448 LDB: ============= START OF LOAD BALANCING ============== 1589.26 LDB: ============== END OF LOAD BALANCING =============== 1589.26 LDB: =============== DONE WITH MIGRATION ================ 1589.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1589.6 LDB: Largest compute 754 load 0.039023 is 13.2% of average load 0.296339 LDB: Average compute 0.010188 is 3.4% of average load 0.296339 LDB: TIME 1589.6 LOAD: AVG 0.296339 MAX 0.32255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1589.6 LOAD: AVG 0.296339 MAX 0.32255 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1589.61 LOAD: AVG 0.296339 MAX 0.312587 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1589.61 LDB: =============== DONE WITH MIGRATION ================ 1589.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41109500 -14.2249 -114.927 -231.689 -114.927 693.822 336.782 -231.689 336.782 95.8818 GPRESSURE: 41109500 -10.8924 -157.611 -89.3425 32.9538 601.195 396.156 -157.618 452.707 158.794 PRESSAVG: 41109500 55.8886 -51.9971 3.7776 -51.9971 8.28323 26.4985 3.7776 26.4985 -26.4071 GPRESSAVG: 41109500 56.7386 -51.3822 2.31713 -50.7509 8.87766 26.512 1.72881 26.8942 -24.376 TIMING: 41109500 CPU: 1590.43, 0.00852576/step Wall: 1590.43, 0.00852576/step, 21.0551 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41109500 1879.5021 10423.4039 6828.9476 94.2061 -67618.1236 -629.2742 0.0000 0.0000 22045.0895 -26976.2486 311.5303 -49021.3381 -26801.4888 311.4732 258.4928 249.6989 310062.1784 12.5882 13.7468 WRITING COORDINATES TO DCD FILE AT STEP 41110000 WRITING COORDINATES TO RESTART FILE AT STEP 41110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41110000 448.871 -397.578 50.423 -397.578 166.546 186.171 50.423 186.171 -214.671 GPRESSURE: 41110000 324.166 -343.36 142.048 -290.754 252.963 -36.9278 60.5468 91.7049 -192.309 PRESSAVG: 41110000 36.582 62.3038 -20.0823 62.3038 -49.8124 9.49493 -20.0823 9.49493 -1.83865 GPRESSAVG: 41110000 37.7601 63.3479 -19.5832 59.2732 -49.0226 9.82161 -20.8296 8.35975 -1.38042 TIMING: 41110000 CPU: 1594.74, 0.00863278/step Wall: 1594.74, 0.00863278/step, 21.3182 hours remaining, 3760.609375 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: 41110000 1857.1005 10453.7616 6872.7023 86.6427 -67601.1529 -585.4028 0.0000 0.0000 21819.9067 -27096.4418 308.3481 -48916.3486 -26925.7019 310.2649 133.5820 128.2732 310683.6662 -5.0230 -4.2143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41110000 PRESSURE: 41110500 164.943 15.7667 -62.3479 15.7667 495.29 257.956 -62.3479 257.956 -161.175 GPRESSURE: 41110500 206.933 60.9478 -155.206 -26.1568 476.564 194.221 -255.236 240.866 -120.702 PRESSAVG: 41110500 53.0942 54.8813 66.0298 54.8813 -50.3231 -16.5019 66.0298 -16.5019 -10.2292 GPRESSAVG: 41110500 50.7134 52.8348 64.244 54.2711 -49.5319 -17.2213 66.4461 -17.7966 -8.48442 TIMING: 41110500 CPU: 1598.97, 0.00846186/step Wall: 1598.97, 0.00846186/step, 20.8949 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41110500 1922.8194 10362.1694 6841.3532 74.1936 -67787.8466 -500.0734 0.0000 0.0000 21802.6659 -27284.7185 308.1045 -49087.3844 -27121.8285 310.0357 166.3525 187.5985 310787.0550 -2.4860 -2.4343 LDB: ============= START OF LOAD BALANCING ============== 1602.9 LDB: ============== END OF LOAD BALANCING =============== 1602.9 LDB: =============== DONE WITH MIGRATION ================ 1602.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1603.25 LDB: Largest compute 2942 load 0.039505 is 13.1% of average load 0.301079 LDB: Average compute 0.010207 is 3.4% of average load 0.301079 LDB: TIME 1603.25 LOAD: AVG 0.301079 MAX 0.330761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1603.26 LOAD: AVG 0.301079 MAX 0.330761 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1603.26 LOAD: AVG 0.301079 MAX 0.317552 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1603.26 LDB: =============== DONE WITH MIGRATION ================ 1603.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41111000 -368.107 148.501 221.979 148.501 -259.661 13.4253 221.979 13.4253 356.735 GPRESSURE: 41111000 -259.422 65.9218 138.116 196.925 -263.788 165.509 153.267 -32.7591 325.15 PRESSAVG: 41111000 20.3329 40.7553 -8.02664 40.7553 18.9058 8.90418 -8.02664 8.90418 -6.9918 GPRESSAVG: 41111000 17.5835 38.8804 -6.45597 41.2419 19.5976 8.07353 -8.30541 11.0312 -7.77755 TIMING: 41111000 CPU: 1603.26, 0.00857818/step Wall: 1603.26, 0.00857818/step, 21.181 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41111000 1863.3769 10305.1572 6842.2020 88.2968 -67554.8576 -688.7495 0.0000 0.0000 21952.1191 -27192.4551 310.2165 -49144.5742 -27019.9251 309.7216 -90.3440 -66.0199 312008.5118 10.7490 9.8012 PRESSURE: 41111500 70.3517 -14.5763 297.766 -14.5763 -284.485 -144.865 297.766 -144.865 387.342 GPRESSURE: 41111500 76.8566 -3.0792 185.388 88.6207 -246.577 80.5443 279.525 -163.736 353.908 PRESSAVG: 41111500 -86.6131 -6.31914 16.6854 -6.31914 21.3019 16.4361 16.6854 16.4361 -4.31921 GPRESSAVG: 41111500 -85.045 -8.71257 17.4158 -6.09221 20.3542 17.4918 15.8949 19.7931 -4.60968 TIMING: 41111500 CPU: 1607.51, 0.0085011/step Wall: 1607.51, 0.0085011/step, 20.9895 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41111500 1838.2733 10386.5393 6842.0462 77.0866 -67712.5475 -486.6720 0.0000 0.0000 21985.9018 -27069.3723 310.6939 -49055.2740 -26892.5091 310.0115 57.7361 61.3959 311585.6330 -23.2101 -23.1001 PRESSURE: 41112000 224.351 -200.119 -219.796 -200.119 -155.442 -26.1157 -219.796 -26.1157 -246.931 GPRESSURE: 41112000 239.714 -340.966 -100.96 -216.164 -162.048 -94.018 -507.266 89.9768 -137.407 PRESSAVG: 41112000 25.978 2.24728 -54.2995 2.24728 5.11315 -3.26679 -54.2995 -3.26679 4.92509 GPRESSAVG: 41112000 26.2782 3.53432 -52.8762 1.73227 4.90435 -2.40417 -56.1581 -4.88025 5.9869 TIMING: 41112000 CPU: 1611.75, 0.00846481/step Wall: 1611.75, 0.00846481/step, 20.8987 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41112000 1909.5165 10433.0161 6883.3400 73.7297 -67638.7092 -640.1476 0.0000 0.0000 22124.5256 -26854.7288 312.6528 -48979.2544 -26681.1872 311.9680 -59.3405 -19.9136 312605.8275 12.0054 12.3898 LDB: ============= START OF LOAD BALANCING ============== 1616.55 LDB: ============== END OF LOAD BALANCING =============== 1616.55 LDB: =============== DONE WITH MIGRATION ================ 1616.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1616.89 LDB: Largest compute 2960 load 0.038013 is 12.8% of average load 0.296034 LDB: Average compute 0.010153 is 3.4% of average load 0.296034 LDB: TIME 1616.89 LOAD: AVG 0.296034 MAX 0.317991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1616.9 LOAD: AVG 0.296034 MAX 0.317991 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1616.9 LOAD: AVG 0.296034 MAX 0.312071 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1616.9 LDB: =============== DONE WITH MIGRATION ================ 1616.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41112500 -303.729 192.732 -23.3582 192.732 125.774 -201.282 -23.3582 -201.282 364.568 GPRESSURE: 41112500 -238.386 66.5798 19.7944 138.492 196.277 -206.121 169.964 -174.225 252.116 PRESSAVG: 41112500 -11.8382 11.2273 -21.0086 11.2273 12.2837 -22.0745 -21.0086 -22.0745 -25.4997 GPRESSAVG: 41112500 -12.4252 9.19556 -22.3038 9.30975 12.9864 -20.5687 -22.6665 -19.8876 -25.9683 TIMING: 41112500 CPU: 1616, 0.00851701/step Wall: 1616, 0.00851701/step, 21.0264 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41112500 1890.4622 10489.7565 6875.3917 87.5990 -67519.3710 -584.1684 0.0000 0.0000 22048.6986 -26711.6314 311.5813 -48760.3300 -26542.7277 311.5733 62.2045 70.0023 313073.1570 -8.3514 -8.4690 PRESSURE: 41113000 -167.371 -18.0205 -57.8667 -18.0205 199.738 -295.238 -57.8667 -295.238 326.309 GPRESSURE: 41113000 -110.406 205.379 53.4844 -185.347 260.939 -84.6692 -67.5204 -283.241 198.638 PRESSAVG: 41113000 -0.304968 13.5419 7.38878 13.5419 42.1701 -33.724 7.38878 -33.724 10.3394 GPRESSAVG: 41113000 1.47488 14.1421 7.45258 14.291 40.211 -33.5428 6.29927 -35.0243 9.66669 TIMING: 41113000 CPU: 1620.26, 0.00851735/step Wall: 1620.26, 0.00851735/step, 21.026 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41113000 1867.9020 10418.7885 6815.2920 85.2736 -67420.6330 -468.8497 0.0000 0.0000 22069.9437 -26632.2829 311.8815 -48702.2266 -26467.5739 312.7615 119.5587 116.3904 312262.3372 17.4015 17.1175 PRESSURE: 41113500 -109.887 96.0886 -34.3984 96.0886 -0.340928 -331.163 -34.3984 -331.163 -384.519 GPRESSURE: 41113500 -84.6035 -12.6552 15.5519 -39.1862 60.9242 -104.139 -112.973 -184.629 -323.062 PRESSAVG: 41113500 1.71324 69.8848 -28.2735 69.8848 36.5166 -0.306198 -28.2735 -0.306198 -28.8985 GPRESSAVG: 41113500 0.950303 67.8987 -27.9362 71.8898 35.9643 0.112378 -26.5348 0.615555 -29.8634 TIMING: 41113500 CPU: 1624.5, 0.00846404/step Wall: 1624.5, 0.00846404/step, 20.8933 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41113500 1856.8115 10434.5673 6843.8945 89.4662 -67536.4935 -609.2956 0.0000 0.0000 21846.8313 -27074.2183 308.7286 -48921.0496 -26908.1420 311.9821 -164.9158 -115.5804 312725.6368 3.1104 2.3504 LDB: ============= START OF LOAD BALANCING ============== 1630.13 LDB: ============== END OF LOAD BALANCING =============== 1630.13 LDB: =============== DONE WITH MIGRATION ================ 1630.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1630.48 LDB: Largest compute 754 load 0.041797 is 13.8% of average load 0.303102 LDB: Average compute 0.010170 is 3.4% of average load 0.303102 LDB: TIME 1630.49 LOAD: AVG 0.303102 MAX 0.338159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1630.49 LOAD: AVG 0.303102 MAX 0.338159 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1630.49 LOAD: AVG 0.303102 MAX 0.319716 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1630.5 LDB: =============== DONE WITH MIGRATION ================ 1630.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41114000 -64.5569 68.0363 -351.689 68.0363 -413.209 235.652 -351.689 235.652 -371.84 GPRESSURE: 41114000 -107.212 160.32 -396.594 180.228 -418.093 283.481 -271.249 83.7782 -267.742 PRESSAVG: 41114000 -17.9902 65.8353 -66.8297 65.8353 38.0753 -23.5289 -66.8297 -23.5289 7.37374 GPRESSAVG: 41114000 -14.2777 67.4528 -67.2706 65.8868 37.5971 -24.9262 -66.9803 -22.3857 6.22249 TIMING: 41114000 CPU: 1628.77, 0.00855596/step Wall: 1628.77, 0.00855596/step, 21.119 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41114000 1950.8799 10455.6263 6802.6756 94.0959 -67754.4710 -526.8786 0.0000 0.0000 21898.3935 -27079.6784 309.4573 -48978.0719 -26906.3174 310.7423 -283.2021 -264.3489 312487.7762 9.1530 9.8473 PRESSURE: 41114500 171.989 -186.254 226.225 -186.254 -54.7523 281.575 226.225 281.575 569.8 GPRESSURE: 41114500 182.42 -355.577 152.756 -297.439 85.0423 68.4095 200.069 174.005 421.058 PRESSAVG: 41114500 -20.2782 8.72316 -36.0174 8.72316 -9.36003 37.5911 -36.0174 37.5911 17.697 GPRESSAVG: 41114500 -19.6055 7.50322 -37.2967 9.53317 -10.0171 39.9257 -37.2929 34.9594 17.4525 TIMING: 41114500 CPU: 1633.04, 0.00853286/step Wall: 1633.04, 0.00853286/step, 21.0608 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41114500 1800.4951 10438.7283 6806.1483 83.6275 -67898.8617 -612.6694 0.0000 0.0000 21965.5523 -27416.9797 310.4063 -49382.5320 -27238.4300 309.7201 229.0122 229.5069 312738.9321 -3.9804 -4.0567 WRITING COORDINATES TO DCD FILE AT STEP 41115000 WRITING COORDINATES TO RESTART FILE AT STEP 41115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41115000 313.204 -233.356 -124.189 -233.356 689.44 124.855 -124.189 124.855 206.035 GPRESSURE: 41115000 352.673 -359.415 -99.6311 -244.504 641.623 107.794 -62.4584 -60.5044 350.087 PRESSAVG: 41115000 -61.1968 1.18084 -12.8536 1.18084 33.3187 64.583 -12.8536 64.583 -19.3026 GPRESSAVG: 41115000 -62.8591 2.74265 -11.9536 1.7191 32.9867 63.7038 -13.8526 63.6258 -19.1549 TIMING: 41115000 CPU: 1637.31, 0.00854565/step Wall: 1637.31, 0.00854565/step, 21.0911 hours remaining, 3760.609375 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: 41115000 1918.3402 10462.9297 6809.7258 87.9042 -67555.5982 -720.5318 0.0000 0.0000 22055.7810 -26941.4490 311.6814 -48997.2300 -26765.0635 310.1484 402.8930 448.1278 311246.9944 -15.7269 -16.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41115000 PRESSURE: 41115500 95.8345 -197.159 378.863 -197.159 -367.532 129.031 378.863 129.031 -269.937 GPRESSURE: 41115500 109.167 -241.844 270.147 -44.0275 -235.568 0.63388 467.433 43.1197 -364.703 PRESSAVG: 41115500 -45.6467 13.9305 -51.5361 13.9305 37.6491 19.2672 -51.5361 19.2672 2.51832 GPRESSAVG: 41115500 -47.4493 15.6763 -54.1258 13.5234 35.0942 19.3544 -50.8227 20.3038 2.71042 TIMING: 41115500 CPU: 1641.59, 0.00854548/step Wall: 1641.59, 0.00854548/step, 21.0895 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41115500 1870.3537 10336.5242 6813.3056 84.4629 -67795.3709 -358.8871 0.0000 0.0000 22117.4427 -26932.1688 312.5528 -49049.6115 -26765.0405 311.5226 -180.5448 -163.7018 312977.5774 -1.8264 -3.2149 LDB: ============= START OF LOAD BALANCING ============== 1643.83 LDB: ============== END OF LOAD BALANCING =============== 1643.83 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1643.83 LDB: ============= START OF LOAD BALANCING ============== 1644.18 LDB: Largest compute 754 load 0.041036 is 13.6% of average load 0.302239 LDB: Average compute 0.010170 is 3.4% of average load 0.302239 LDB: TIME 1644.18 LOAD: AVG 0.302239 MAX 0.342631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1644.18 LOAD: AVG 0.302239 MAX 0.342631 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1644.19 LOAD: AVG 0.302239 MAX 0.318553 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1644.19 LDB: =============== DONE WITH MIGRATION ================ 1644.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41116000 -252.805 188.15 -348.327 188.15 87.6972 331.231 -348.327 331.231 -138.805 GPRESSURE: 41116000 -157.8 13.7215 -168.414 167.932 -9.44999 249.255 -105.9 61.5458 -90.5147 PRESSAVG: 41116000 54.8472 22.97 -9.40771 22.97 -43.8153 22.3134 -9.40771 22.3134 -34.3645 GPRESSAVG: 41116000 55.6736 23.9504 -8.93259 19.6609 -43.5125 20.8276 -9.61802 23.3379 -34.6352 TIMING: 41116000 CPU: 1645.86, 0.00854066/step Wall: 1645.86, 0.00854066/step, 21.0765 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41116000 1873.5459 10459.2294 6910.1785 84.4793 -67932.4114 -500.6099 0.0000 0.0000 21877.9953 -27227.5930 309.1690 -49105.5882 -27058.3871 310.9265 -101.3044 -85.9214 311023.5165 -7.7776 -7.4914 PRESSURE: 41116500 -209.567 72.1003 159.87 72.1003 -682.582 -240.881 159.87 -240.881 386.264 GPRESSURE: 41116500 -0.99546 97.1958 106.131 269.5 -803.114 -323.597 210.433 -100.308 343.816 PRESSAVG: 41116500 -36.9906 36.6719 51.4167 36.6719 78.8843 116.653 51.4167 116.653 -2.69899 GPRESSAVG: 41116500 -36.7267 35.9919 49.6321 36.7305 78.3541 116.322 52.0866 116.74 -2.30361 TIMING: 41116500 CPU: 1650.07, 0.00843728/step Wall: 1650.07, 0.00843728/step, 20.8202 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41116500 1901.7354 10430.7507 6870.2404 78.3341 -67732.0873 -594.3834 0.0000 0.0000 21994.6863 -27050.7237 310.8180 -49045.4100 -26879.7167 310.2631 -168.6285 -153.4311 311437.9511 13.0649 13.1079 PRESSURE: 41117000 668.745 116.179 261.827 116.179 234.993 -564.942 261.827 -564.942 -86.4816 GPRESSURE: 41117000 578.621 191.298 298.528 -140.465 383.876 -516.13 229.226 -590.671 -70.6346 PRESSAVG: 41117000 -33.0744 48.1458 -53.0241 48.1458 22.7157 -24.3789 -53.0241 -24.3789 -26.8333 GPRESSAVG: 41117000 -34.8473 47.1101 -53.4432 47.6134 26.9983 -23.1411 -54.4618 -25.722 -26.4755 TIMING: 41117000 CPU: 1654.32, 0.00848513/step Wall: 1654.32, 0.00848513/step, 20.9371 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41117000 1904.0082 10409.1168 6867.4883 76.7623 -67669.0450 -526.3326 0.0000 0.0000 21976.3392 -26961.6629 310.5587 -48938.0020 -26784.6690 311.2183 272.4187 297.2877 313209.4298 -12.3974 -11.4415 LDB: ============= START OF LOAD BALANCING ============== 1657.38 LDB: ============== END OF LOAD BALANCING =============== 1657.38 LDB: =============== DONE WITH MIGRATION ================ 1657.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1657.72 LDB: Largest compute 754 load 0.038639 is 13.0% of average load 0.296589 LDB: Average compute 0.010120 is 3.4% of average load 0.296589 LDB: TIME 1657.72 LOAD: AVG 0.296589 MAX 0.32799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1657.72 LOAD: AVG 0.296589 MAX 0.32799 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1657.73 LOAD: AVG 0.296589 MAX 0.312585 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1657.73 LDB: =============== DONE WITH MIGRATION ================ 1657.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41117500 -841.479 -341.958 -46.2909 -341.958 145.353 -248.479 -46.2909 -248.479 -849.552 GPRESSURE: 41117500 -704.377 -297.522 -144.781 -357.308 131 -323.296 -28.5039 -382.513 -893.556 PRESSAVG: 41117500 -106.613 18.4052 67.742 18.4052 78.775 -20.0396 67.742 -20.0396 1.94381 GPRESSAVG: 41117500 -104.403 20.0245 67.6971 19.6851 76.8793 -21.5801 67.3082 -18.4722 4.00973 TIMING: 41117500 CPU: 1658.58, 0.00853288/step Wall: 1658.58, 0.00853288/step, 21.0537 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41117500 1893.4656 10343.5474 6855.3797 70.8864 -67505.8667 -658.9713 0.0000 0.0000 21900.8660 -27100.6929 309.4922 -49001.5589 -26927.9076 311.0663 -515.2264 -488.9778 312119.4046 -8.6315 -7.8380 PRESSURE: 41118000 -787.187 269.725 -202.638 269.725 2.49137 67.1619 -202.638 67.1619 -537.357 GPRESSURE: 41118000 -599.989 18.5771 -213.828 95.8553 -73.1811 133.544 -57.8146 77.8639 -527.53 PRESSAVG: 41118000 -86.0041 -5.1839 13.3754 -5.1839 78.9183 -5.0923 13.3754 -5.0923 -16.9137 GPRESSAVG: 41118000 -86.654 -8.4739 13.5485 -6.87693 79.974 -3.27413 13.8867 -6.88531 -16.5849 TIMING: 41118000 CPU: 1662.86, 0.00855457/step Wall: 1662.86, 0.00855457/step, 21.106 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41118000 1886.2853 10459.9341 6857.8165 97.2503 -67664.0211 -619.9213 0.0000 0.0000 22094.0086 -26888.6476 312.2216 -48982.6561 -26707.2296 311.0743 -440.6842 -400.2336 311297.6842 -7.9998 -7.7550 PRESSURE: 41118500 468.646 115.032 -25.7758 115.032 -361.461 200.962 -25.7758 200.962 46.6077 GPRESSURE: 41118500 472.47 -11.6633 2.66529 -120.605 -374.158 308.281 -159.863 299.587 77.5981 PRESSAVG: 41118500 -1.55289 25.8595 -11.2244 25.8595 -13.1168 16.4321 -11.2244 16.4321 16.9805 GPRESSAVG: 41118500 -1.87617 24.8365 -10.5784 24.1279 -12.1278 16.6229 -11.4827 17.7363 17.3789 TIMING: 41118500 CPU: 1667.13, 0.00854104/step Wall: 1667.13, 0.00854104/step, 21.0715 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41118500 1903.8910 10413.4390 6857.1906 83.4293 -68155.0187 -443.0241 0.0000 0.0000 21938.7257 -27401.3673 310.0272 -49340.0930 -27242.9924 310.7219 51.2642 58.6367 309911.3548 0.7703 1.1250 LDB: ============= START OF LOAD BALANCING ============== 1671.1 LDB: ============== END OF LOAD BALANCING =============== 1671.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1671.1 LDB: ============= START OF LOAD BALANCING ============== 1671.45 LDB: Largest compute 754 load 0.042631 is 14.3% of average load 0.297393 LDB: Average compute 0.010184 is 3.4% of average load 0.297393 LDB: TIME 1671.45 LOAD: AVG 0.297393 MAX 0.338704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1671.45 LOAD: AVG 0.297393 MAX 0.338704 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1671.45 LOAD: AVG 0.297393 MAX 0.313561 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1671.46 LDB: =============== DONE WITH MIGRATION ================ 1671.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41119000 -115.448 171.55 -5.72307 171.55 -210.65 139.867 -5.72307 139.867 54.8361 GPRESSURE: 41119000 -19.129 120.016 -5.6906 112.083 -216.605 173.588 83.8541 -16.1961 31.7337 PRESSAVG: 41119000 38.0862 23.2786 -5.61325 23.2786 -36.0284 -30.288 -5.61325 -30.288 25.3304 GPRESSAVG: 41119000 38.6097 24.0126 -6.87201 24.2802 -38.3152 -31.038 -4.70816 -31.1736 25.1193 TIMING: 41119000 CPU: 1671.42, 0.00858548/step Wall: 1671.42, 0.00858548/step, 21.1799 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41119000 1902.1690 10344.7224 6899.3115 83.0736 -67780.5122 -537.6218 0.0000 0.0000 21870.1587 -27218.6988 309.0583 -49088.8575 -27048.3775 309.7440 -90.4204 -68.0001 312210.6813 9.1294 8.4713 PRESSURE: 41119500 652 219.353 -243.632 219.353 -17.9011 166.289 -243.632 166.289 104.064 GPRESSURE: 41119500 448.677 255.727 -264.174 214.511 11.004 305.863 -329.667 27.9629 338.168 PRESSAVG: 41119500 1.15809 41.326 26.7294 41.326 26.3684 34.4057 26.7294 34.4057 -22.4117 GPRESSAVG: 41119500 1.76842 42.7097 26.5687 43.3871 26.6532 35.1011 25.1616 33.6029 -21.6861 TIMING: 41119500 CPU: 1675.65, 0.00844934/step Wall: 1675.65, 0.00844934/step, 20.8429 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41119500 1870.2530 10319.6279 6849.6178 74.3577 -67768.6160 -473.9110 0.0000 0.0000 21932.6821 -27195.9886 309.9418 -49128.6707 -27026.5664 310.6410 246.0544 265.9498 311752.8203 1.7050 2.2452 WRITING COORDINATES TO DCD FILE AT STEP 41120000 WRITING COORDINATES TO RESTART FILE AT STEP 41120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41120000 -359.117 -76.047 -26.6266 -76.047 -340.493 -208.732 -26.6266 -208.732 -347.044 GPRESSURE: 41120000 -243.306 -100.157 -10.4664 86.533 -317.767 -240.189 -43.5991 115.68 -323.359 PRESSAVG: 41120000 -2.27372 29.6787 18.9813 29.6787 -15.0527 38.3341 18.9813 38.3341 -18.7538 GPRESSAVG: 41120000 -1.85689 29.6012 17.5451 29.0074 -15.8242 37.8405 19.9768 38.9865 -17.8566 TIMING: 41120000 CPU: 1679.93, 0.00857356/step Wall: 1679.93, 0.00857356/step, 21.1481 hours remaining, 3760.609375 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: 41120000 1889.0444 10343.4920 6846.6307 74.1222 -67529.3458 -657.6076 0.0000 0.0000 21978.2393 -27055.4250 310.5856 -49033.6642 -26882.0766 310.3187 -348.8845 -294.8108 313510.7344 -12.0267 -11.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41120000 LDB: ============= START OF LOAD BALANCING ============== 1684.72 LDB: ============== END OF LOAD BALANCING =============== 1684.72 LDB: =============== DONE WITH MIGRATION ================ 1684.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1685.08 LDB: Largest compute 754 load 0.039487 is 13.0% of average load 0.304319 LDB: Average compute 0.010180 is 3.3% of average load 0.304319 LDB: TIME 1685.08 LOAD: AVG 0.304319 MAX 0.342924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1685.09 LOAD: AVG 0.304319 MAX 0.342924 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1685.09 LOAD: AVG 0.304319 MAX 0.320798 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1685.1 LDB: =============== DONE WITH MIGRATION ================ 1685.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41120500 276.602 -8.97296 95.9825 -8.97296 132.344 32.5333 95.9825 32.5333 566.447 GPRESSURE: 41120500 270.191 -178.761 67.8321 70.4972 198.775 -59.1514 309.87 -193.608 553.118 PRESSAVG: 41120500 70.3078 48.2669 25.5192 48.2669 -26.4992 16.1035 25.5192 16.1035 12.8919 GPRESSAVG: 41120500 71.3704 46.9416 26.734 49.0051 -28.5161 16.554 25.4552 15.0627 12.1071 TIMING: 41120500 CPU: 1684.22, 0.00856054/step Wall: 1684.22, 0.00856053/step, 21.1148 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41120500 1869.5607 10494.0548 6911.6866 84.0912 -67689.5218 -426.3724 0.0000 0.0000 22060.9182 -26695.5827 311.7540 -48756.5009 -26526.1292 311.7779 325.1309 340.6946 311444.6254 18.9002 18.3205 PRESSURE: 41121000 190.337 -264.943 -58.6013 -264.943 58.5527 -69.3627 -58.6013 -69.3627 -273.287 GPRESSURE: 41121000 244.258 -499.801 -93.8672 -219.848 106.968 57.9532 25.6529 -53.478 -339.954 PRESSAVG: 41121000 22.9076 -2.46473 2.66324 -2.46473 -55.9545 4.14869 2.66324 4.14869 -0.784219 GPRESSAVG: 41121000 23.9642 -1.34913 3.13784 -4.72831 -56.2835 2.41344 3.61682 4.49864 -1.26761 TIMING: 41121000 CPU: 1688.48, 0.0085238/step Wall: 1688.48, 0.0085238/step, 21.023 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41121000 1791.5203 10380.5688 6865.8911 82.0541 -67499.6052 -534.5924 0.0000 0.0000 21968.9502 -26945.2131 310.4543 -48914.1633 -26772.8808 312.3594 -8.1325 3.7571 311838.2588 -11.2770 -11.1957 PRESSURE: 41121500 -435.638 284.789 81.5022 284.789 -228.343 -24.4661 81.5022 -24.4661 609.158 GPRESSURE: 41121500 -274.443 282.687 31.2994 179.052 -265.617 71.5343 -211.761 -42.2487 503.491 PRESSAVG: 41121500 -2.45562 36.2948 -6.71874 36.2948 -7.36322 28.1855 -6.71874 28.1855 -3.43546 GPRESSAVG: 41121500 -3.27509 34.469 -5.86151 36.3098 -7.27959 27.73 -6.29958 28.5757 -2.82948 TIMING: 41121500 CPU: 1692.77, 0.00858465/step Wall: 1692.77, 0.00858465/step, 21.1719 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41121500 1855.5191 10284.0003 6846.9301 76.9196 -67521.7163 -738.4469 0.0000 0.0000 21976.6471 -27220.1471 310.5631 -49196.7942 -27036.3659 310.5428 -18.2743 -12.1894 312630.8001 -4.4181 -4.4614 LDB: ============= START OF LOAD BALANCING ============== 1698.45 LDB: ============== END OF LOAD BALANCING =============== 1698.45 LDB: =============== DONE WITH MIGRATION ================ 1698.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1698.81 LDB: Largest compute 754 load 0.038450 is 12.7% of average load 0.303519 LDB: Average compute 0.010161 is 3.3% of average load 0.303519 LDB: TIME 1698.81 LOAD: AVG 0.303519 MAX 0.336079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1698.81 LOAD: AVG 0.303519 MAX 0.336079 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1698.82 LOAD: AVG 0.303519 MAX 0.320111 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1698.82 LDB: =============== DONE WITH MIGRATION ================ 1698.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41122000 308.197 -189.81 -136.981 -189.81 -371.6 -53.0706 -136.981 -53.0706 39.221 GPRESSURE: 41122000 329.504 -117.537 -109.081 -102.226 -396.985 -151.065 -106.731 61.9917 15.2825 PRESSAVG: 41122000 75.7357 56.7171 -52.8266 56.7171 -36.7893 4.05737 -52.8266 4.05737 17.873 GPRESSAVG: 41122000 73.8955 57.6605 -51.9226 58.9641 -37.6233 6.14736 -53.514 4.78806 17.4887 TIMING: 41122000 CPU: 1697.1, 0.00865713/step Wall: 1697.1, 0.00865713/step, 21.3494 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41122000 1837.4641 10423.5486 6807.8497 93.5900 -67481.9755 -675.8327 0.0000 0.0000 21852.7952 -27142.5605 308.8129 -48995.3557 -26971.7940 309.7984 -8.0608 -17.3994 311738.7927 18.9398 17.9203 PRESSURE: 41122500 528.513 -285.154 321.08 -285.154 -172.385 158.263 321.08 158.263 -100.903 GPRESSURE: 41122500 556.965 -185.383 332.631 -108.065 -138.087 486.057 465.647 -122.705 -63.8132 PRESSAVG: 41122500 55.2259 37.2584 -88.8825 37.2584 -58.4571 -8.29385 -88.8825 -8.29385 -22.5979 GPRESSAVG: 41122500 54.0362 36.4388 -87.9573 35.4617 -57.6029 -8.615 -90.6331 -8.78501 -21.6508 TIMING: 41122500 CPU: 1701.31, 0.00842025/step Wall: 1701.31, 0.00842025/step, 20.7641 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41122500 1918.7124 10419.6323 6821.5396 91.2684 -67615.9456 -698.6905 0.0000 0.0000 22134.4429 -26929.0405 312.7930 -49063.4834 -26761.9114 311.0402 85.0750 118.3551 311543.3399 -8.6097 -8.4058 PRESSURE: 41123000 -244.071 118.813 -73.5422 118.813 -0.345094 -195.912 -73.5422 -195.912 -388.17 GPRESSURE: 41123000 -194.666 53.6509 -150.989 1.65483 -26.4407 -134.981 -76.7122 -199.164 -277.672 PRESSAVG: 41123000 43.259 27.6299 38.6352 27.6299 -17.7607 51.1398 38.6352 51.1398 -3.98122 GPRESSAVG: 41123000 40.92 26.3636 38.7363 27.7504 -17.0219 50.3931 39.4243 52.2217 -5.44305 TIMING: 41123000 CPU: 1705.6, 0.00857436/step Wall: 1705.6, 0.00857436/step, 21.1429 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41123000 1872.2559 10429.1058 6898.5571 88.3467 -67532.9156 -678.7665 0.0000 0.0000 22024.6392 -26898.7774 311.2413 -48923.4166 -26727.6145 311.0936 -210.8622 -166.2597 311924.3776 7.1723 6.1517 PRESSURE: 41123500 258.836 -59.8695 201.932 -59.8695 -87.7065 -80.9405 201.932 -80.9405 -15.5646 GPRESSURE: 41123500 414.462 72.7396 142.585 -129.539 -83.6297 -98.8351 124.397 68.9495 -188.948 PRESSAVG: 41123500 21.3499 -19.0532 -7.16223 -19.0532 3.32932 -20.781 -7.16223 -20.781 27.1682 GPRESSAVG: 41123500 23.1704 -18.7246 -6.90626 -19.6316 1.21902 -21.908 -5.41728 -19.2708 26.4996 TIMING: 41123500 CPU: 1709.87, 0.00854632/step Wall: 1709.87, 0.00854632/step, 21.0726 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41123500 1881.7148 10391.9940 6908.2048 87.3661 -67645.0053 -485.6368 0.0000 0.0000 21936.5419 -26924.8204 309.9964 -48861.3623 -26751.8500 311.6259 51.8551 47.2946 311153.6838 17.2825 16.9630 LDB: ============= START OF LOAD BALANCING ============== 1712.11 LDB: ============== END OF LOAD BALANCING =============== 1712.11 LDB: =============== DONE WITH MIGRATION ================ 1712.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1712.45 LDB: Largest compute 952 load 0.038517 is 13.0% of average load 0.296779 LDB: Average compute 0.010176 is 3.4% of average load 0.296779 LDB: TIME 1712.45 LOAD: AVG 0.296779 MAX 0.323895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1712.45 LOAD: AVG 0.296779 MAX 0.323895 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1712.45 LOAD: AVG 0.296779 MAX 0.312919 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1712.46 LDB: =============== DONE WITH MIGRATION ================ 1712.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41124000 -423.2 27.47 -330.018 27.47 -157.582 126.868 -330.018 126.868 -152.128 GPRESSURE: 41124000 -296.936 190.283 -328.883 94.6743 -132.061 171.305 -407.138 -96.5023 -261.392 PRESSAVG: 41124000 -27.7396 23.0455 -21.6368 23.0455 12.3462 35.0218 -21.6368 35.0218 12.6303 GPRESSAVG: 41124000 -28.618 23.5896 -20.4803 22.4938 13.1246 37.0908 -25.5928 33.0852 13.9671 TIMING: 41124000 CPU: 1714.15, 0.00855636/step Wall: 1714.15, 0.00855636/step, 21.0962 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41124000 1883.1939 10490.1664 6818.5459 82.4809 -67397.6808 -687.7749 0.0000 0.0000 22043.6348 -26767.4338 311.5097 -48811.0686 -26603.2117 311.9135 -244.3033 -230.1296 311265.9459 -0.9210 -0.5088 PRESSURE: 41124500 665.79 -203.314 62.8276 -203.314 583.004 -137.494 62.8276 -137.494 301.579 GPRESSURE: 41124500 557.872 -106.102 163.653 -363.283 503.307 -259.374 -30.4122 4.41697 544.063 PRESSAVG: 41124500 -43.056 -11.5343 -4.76051 -11.5343 11.5408 20.6159 -4.76051 20.6159 -11.679 GPRESSAVG: 41124500 -43.573 -10.4804 -2.34301 -13.9201 9.35653 19.2695 -4.67522 22.3613 -11.7476 TIMING: 41124500 CPU: 1718.42, 0.00853687/step Wall: 1718.42, 0.00853687/step, 21.0469 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41124500 1887.2411 10279.6253 6782.9608 84.8658 -67678.2585 -572.8601 0.0000 0.0000 21988.2880 -27228.1376 310.7276 -49216.4256 -27059.4874 310.9790 516.7912 535.0807 310557.9771 -14.3981 -15.3213 WRITING COORDINATES TO DCD FILE AT STEP 41125000 WRITING COORDINATES TO RESTART FILE AT STEP 41125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41125000 84.4561 25.5501 -234.293 25.5501 14.6061 92.5689 -234.293 92.5689 -233.064 GPRESSURE: 41125000 74.2045 49.3941 -189.485 94.7426 33.6396 106.917 -162.607 -92.9678 -189.176 PRESSAVG: 41125000 -62.7746 -23.2731 -20.4649 -23.2731 90.8012 44.1305 -20.4649 44.1305 -11.3315 GPRESSAVG: 41125000 -61.673 -22.3132 -17.6806 -22.9248 91.4558 44.4837 -21.9574 43.237 -11.1018 TIMING: 41125000 CPU: 1722.73, 0.00862741/step Wall: 1722.73, 0.00862741/step, 21.269 hours remaining, 3760.609375 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: 41125000 1839.8275 10234.0364 6775.8502 76.5635 -67700.7837 -594.2729 0.0000 0.0000 21862.8658 -27505.9132 308.9552 -49368.7790 -27338.8352 308.3871 -44.6672 -27.1105 311112.0651 5.5650 6.2270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41125000 LDB: ============= START OF LOAD BALANCING ============== 1725.84 LDB: ============== END OF LOAD BALANCING =============== 1725.84 LDB: =============== DONE WITH MIGRATION ================ 1725.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1726.18 LDB: Largest compute 952 load 0.040373 is 13.6% of average load 0.296006 LDB: Average compute 0.010166 is 3.4% of average load 0.296006 LDB: TIME 1726.19 LOAD: AVG 0.296006 MAX 0.323342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1726.19 LOAD: AVG 0.296006 MAX 0.323342 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1726.19 LOAD: AVG 0.296006 MAX 0.312231 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1726.2 LDB: =============== DONE WITH MIGRATION ================ 1726.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41125500 -334.798 172.576 -179.36 172.576 -121.07 118.32 -179.36 118.32 34.7097 GPRESSURE: 41125500 -251.303 54.3994 -218.556 257.521 -17.3937 -56.0101 -300.936 97.714 -97.2058 PRESSAVG: 41125500 -17.8173 -61.8497 36.5574 -61.8497 42.979 30.5951 36.5574 30.5951 0.474619 GPRESSAVG: 41125500 -16.6479 -62.2135 35.1175 -62.1066 43.0954 31.9991 37.0665 30.4903 -1.2782 TIMING: 41125500 CPU: 1727.02, 0.00858134/step Wall: 1727.02, 0.00858134/step, 21.1542 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41125500 1824.7471 10282.2455 6825.7726 93.3232 -67899.4378 -575.4196 0.0000 0.0000 21934.3774 -27514.3917 309.9658 -49448.7691 -27348.3369 307.7539 -140.3858 -121.9675 310129.5200 8.5454 8.3898 PRESSURE: 41126000 -358.513 22.9349 92.6972 22.9349 160.829 -154.488 92.6972 -154.488 -848.173 GPRESSURE: 41126000 -409.706 237.339 84.8632 138.87 235.916 -290.168 296.189 -156.48 -850.363 PRESSAVG: 41126000 -34.8596 -4.14774 -12.6368 -4.14774 77.405 39.6246 -12.6368 39.6246 9.12768 GPRESSAVG: 41126000 -35.9869 -3.52761 -14.1411 -3.77491 76.2857 39.6869 -13.8497 39.677 11.6302 TIMING: 41126000 CPU: 1731.33, 0.00861824/step Wall: 1731.33, 0.00861824/step, 21.244 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41126000 1899.1974 10378.8453 6836.4251 82.4565 -68127.5631 -470.7854 0.0000 0.0000 22015.3064 -27386.1178 311.1094 -49401.4242 -27220.5548 308.7091 -348.6190 -341.3847 310147.7760 17.2244 17.3097 PRESSURE: 41126500 528.875 -58.3216 -235.827 -58.3216 85.8013 140.076 -235.827 140.076 -369.248 GPRESSURE: 41126500 325.68 -309.818 -327.605 23.4826 148.648 3.20729 -88.6587 161.592 -209.017 PRESSAVG: 41126500 -1.21628 44.986 -35.6092 44.986 -3.21994 1.27747 -35.6092 1.27747 9.77741 GPRESSAVG: 41126500 -1.91611 43.9701 -34.6116 42.8243 -2.91563 0.428556 -34.1098 2.31223 9.46661 TIMING: 41126500 CPU: 1735.6, 0.00854608/step Wall: 1735.6, 0.00854608/step, 21.0649 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41126500 1865.7148 10212.6356 6880.7951 73.7861 -68253.7673 -409.9773 0.0000 0.0000 21885.9726 -27744.8404 309.2817 -49630.8130 -27569.0573 308.6951 81.8095 88.4367 311184.5691 1.7804 1.5450 LDB: ============= START OF LOAD BALANCING ============== 1739.55 LDB: ============== END OF LOAD BALANCING =============== 1739.55 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1739.55 LDB: ============= START OF LOAD BALANCING ============== 1739.89 LDB: Largest compute 754 load 0.035887 is 12.1% of average load 0.295992 LDB: Average compute 0.010169 is 3.4% of average load 0.295992 LDB: TIME 1739.89 LOAD: AVG 0.295992 MAX 0.321383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1739.89 LOAD: AVG 0.295992 MAX 0.321383 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1739.9 LOAD: AVG 0.295992 MAX 0.31202 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1739.9 LDB: =============== DONE WITH MIGRATION ================ 1739.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41127000 -13.94 40.5407 -22.9964 40.5407 354.853 -229.234 -22.9964 -229.234 375.285 GPRESSURE: 41127000 -12.45 -127.818 -225.629 -51.2609 332.751 -214.248 -28.1217 -319.056 399.996 PRESSAVG: 41127000 32.6918 6.05136 -31.9431 6.05136 -5.35473 4.3518 -31.9431 4.3518 6.34774 GPRESSAVG: 41127000 32.9349 7.22251 -32.0848 6.64298 -7.12986 4.0594 -31.4546 4.06844 8.45548 TIMING: 41127000 CPU: 1739.87, 0.00854398/step Wall: 1739.87, 0.00854398/step, 21.0585 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41127000 1835.6219 10341.3363 6824.4841 95.6753 -67823.6451 -617.5087 0.0000 0.0000 21837.0373 -27506.9987 308.5902 -49344.0360 -27340.2733 307.4525 238.7325 240.0989 310818.4060 11.2283 11.4202 PRESSURE: 41127500 -56.7106 5.94756 187.488 5.94756 378.492 -375.638 187.488 -375.638 21.4671 GPRESSURE: 41127500 10.2462 58.0643 194.792 -22.7603 384.158 -213.048 121.346 -363.232 -12.3966 PRESSAVG: 41127500 2.33614 54.098 23.833 54.098 49.7344 32.3342 23.833 32.3342 1.99465 GPRESSAVG: 41127500 2.77619 55.2939 24.202 55.5531 49.2002 32.8802 25.2408 31.7828 1.74998 TIMING: 41127500 CPU: 1744.16, 0.0085674/step Wall: 1744.16, 0.0085674/step, 21.1151 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41127500 1813.4751 10377.7832 6816.9226 84.7312 -67932.8111 -598.1024 0.0000 0.0000 21940.0352 -27497.9661 310.0457 -49438.0014 -27319.5896 308.9255 114.4160 127.3359 310076.9421 18.0217 17.9088 PRESSURE: 41128000 -503.9 184.817 -327.451 184.817 90.8424 -358.872 -327.451 -358.872 -170.614 GPRESSURE: 41128000 -401.67 215.753 -266.568 164.815 175.961 -413.259 -247.514 -134.177 -277.946 PRESSAVG: 41128000 -41.4613 -21.4127 -44.09 -21.4127 20.1301 19.1506 -44.09 19.1506 -19.1008 GPRESSAVG: 41128000 -40.1435 -21.2934 -43.4283 -22.9267 19.7485 18.7162 -45.8487 18.6247 -19.2896 TIMING: 41128000 CPU: 1748.45, 0.00857579/step Wall: 1748.45, 0.00857579/step, 21.1346 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41128000 1857.9964 10311.2893 6811.0220 86.0416 -67586.6484 -725.4542 0.0000 0.0000 21741.3196 -27504.4337 307.2376 -49245.7533 -27333.2241 308.4322 -194.5570 -167.8849 312185.4203 -13.4773 -13.2282 LDB: ============= START OF LOAD BALANCING ============== 1753.24 LDB: ============== END OF LOAD BALANCING =============== 1753.24 LDB: =============== DONE WITH MIGRATION ================ 1753.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1753.58 LDB: Largest compute 2936 load 0.039970 is 13.5% of average load 0.296200 LDB: Average compute 0.010190 is 3.4% of average load 0.296200 LDB: TIME 1753.58 LOAD: AVG 0.2962 MAX 0.323601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1753.58 LOAD: AVG 0.2962 MAX 0.323601 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1753.59 LOAD: AVG 0.2962 MAX 0.312386 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1753.59 LDB: =============== DONE WITH MIGRATION ================ 1753.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 41128500 632.246 445.264 280.08 445.264 364.711 325.236 280.08 325.236 182.029 GPRESSURE: 41128500 479.276 325.125 397.899 231.736 388.577 244.349 139.847 42.9655 389.304 PRESSAVG: 41128500 25.6489 13.0315 64.309 13.0315 26.5133 7.82693 64.309 7.82693 3.72844 GPRESSAVG: 41128500 23.3549 14.2466 64.8265 11.6843 27.6233 10.3606 63.2742 9.76256 3.44757 TIMING: 41128500 CPU: 1752.73, 0.00856658/step Wall: 1752.73, 0.00856658/step, 21.1107 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41128500 1837.0386 10315.1747 6887.7739 87.1065 -67717.1647 -528.5915 0.0000 0.0000 21702.8382 -27415.8244 306.6938 -49118.6626 -27250.7237 307.8464 392.9951 419.0520 310920.4878 18.6302 18.1419 PRESSURE: 41129000 220.92 -170.847 175.24 -170.847 552.932 -24.3382 175.24 -24.3382 549.863 GPRESSURE: 41129000 279.905 21.1039 -59.3792 -17.3817 626.464 -2.1717 69.7677 47.8819 442.226 PRESSAVG: 41129000 97.4458 -41.7688 -1.73446 -41.7688 -38.9196 -15.7821 -1.73446 -15.7821 -28.9082 GPRESSAVG: 41129000 98.6862 -42.7823 -1.9248 -40.0332 -41.7159 -15.2702 -3.3821 -16.4531 -27.3796 TIMING: 41129000 CPU: 1756.98, 0.00851057/step Wall: 1756.98, 0.00851057/step, 20.9715 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41129000 1807.4691 10283.5479 6821.4754 75.2712 -67997.7019 -346.8209 0.0000 0.0000 21961.0867 -27395.6726 310.3432 -49356.7593 -27224.5881 308.8002 441.2387 449.5317 311073.8565 9.8727 9.8636 PRESSURE: 41129500 -553.623 -39.8573 -29.206 -39.8573 -119.538 -284.856 -29.206 -284.856 -317.434 GPRESSURE: 41129500 -494.787 27.9229 106.378 -219.309 32.126 -171.768 -32.8667 -187.982 -474.29 PRESSAVG: 41129500 33.0992 12.5339 33.1168 12.5339 -34.4813 26.8881 33.1168 26.8881 17.6844 GPRESSAVG: 41129500 32.7986 12.3117 33.1242 13.1907 -34.1604 24.7157 33.7861 25.8313 17.3786 TIMING: 41129500 CPU: 1761.24, 0.00851784/step Wall: 1761.24, 0.00851784/step, 20.9882 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41129500 1903.7070 10350.7198 6819.1796 73.0679 -67976.1210 -551.4875 0.0000 0.0000 21909.5708 -27471.3635 309.6152 -49380.9342 -27289.5004 308.8780 -330.1986 -312.3170 311722.3062 5.4341 5.3389 LDB: ============= START OF LOAD BALANCING ============== 1766.89 LDB: ============== END OF LOAD BALANCING =============== 1766.89 LDB: =============== DONE WITH MIGRATION ================ 1766.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1767.23 LDB: Largest compute 952 load 0.038227 is 12.9% of average load 0.297298 LDB: Average compute 0.010202 is 3.4% of average load 0.297298 LDB: TIME 1767.23 LOAD: AVG 0.297298 MAX 0.326829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1767.23 LOAD: AVG 0.297298 MAX 0.326829 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1767.23 LOAD: AVG 0.297298 MAX 0.313526 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1767.24 LDB: =============== DONE WITH MIGRATION ================ 1767.24 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41130000 WRITING COORDINATES TO RESTART FILE AT STEP 41130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41130000 176.818 54.1908 -294.127 54.1908 -397.324 293.734 -294.127 293.734 623.679 GPRESSURE: 41130000 204.06 -124.396 -135.873 78.6289 -284.333 484.866 -160.503 -61.8006 509.051 PRESSAVG: 41130000 2.36238 -11.1913 20.0559 -11.1913 -3.45797 59.8832 20.0559 59.8832 0.175599 GPRESSAVG: 41130000 0.986894 -10.7267 22.2395 -10.6916 -2.45571 59.2228 19.1061 58.8456 -0.88581 TIMING: 41130000 CPU: 1765.53, 0.00857125/step Wall: 1765.53, 0.00857125/step, 21.1186 hours remaining, 3760.609375 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: 41130000 1878.1048 10310.9388 6805.2918 76.9617 -67858.6549 -626.4984 0.0000 0.0000 21897.1821 -27516.6740 309.4401 -49413.8561 -27344.6860 308.5833 134.3910 142.9259 310774.2696 -0.3067 -0.7849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41130000 PRESSURE: 41130500 -504.641 -57.396 331.084 -57.396 138.474 97.269 331.084 97.269 -210.903 GPRESSURE: 41130500 -336.427 -25.3589 317.991 -153.338 45.7693 79.5165 143.06 124.259 -211.557 PRESSAVG: 41130500 11.8952 2.21503 64.377 2.21503 4.08646 -36.0708 64.377 -36.0708 11.1291 GPRESSAVG: 41130500 10.7794 3.46535 63.0182 4.13131 4.17909 -36.1332 67.134 -37.5956 10.4127 TIMING: 41130500 CPU: 1769.8, 0.00854405/step Wall: 1769.8, 0.00854405/step, 21.0504 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41130500 1869.9117 10300.0048 6835.3717 84.1103 -67996.8284 -571.9691 0.0000 0.0000 21942.7061 -27536.6930 310.0835 -49479.3990 -27372.9136 307.7478 -192.3567 -167.4048 310808.6048 9.0369 8.4570 PRESSURE: 41131000 -267.201 100.375 23.7066 100.375 331.78 148.038 23.7066 148.038 58.5332 GPRESSURE: 41131000 -261.842 -263.273 58.364 -29.2219 210.521 75.5777 -154.949 129.175 258.978 PRESSAVG: 41131000 63.8716 2.47141 2.8673 2.47141 -14.7137 60.6743 2.8673 60.6743 -9.49585 GPRESSAVG: 41131000 62.6467 2.82486 2.45171 1.41468 -14.4541 59.7505 1.61114 63.6796 -10.4038 TIMING: 41131000 CPU: 1774.05, 0.00849565/step Wall: 1774.05, 0.00849565/step, 20.93 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41131000 1841.4215 10369.4133 6852.2300 81.0725 -67567.9174 -654.5249 0.0000 0.0000 21778.4479 -27299.8571 307.7622 -49078.3049 -27126.1147 309.8765 41.0376 69.2190 311766.5337 13.2207 12.5963 PRESSURE: 41131500 37.7985 99.739 -135.613 99.739 -393.872 27.06 -135.613 27.06 -136.593 GPRESSURE: 41131500 67.9333 158.09 -160.81 27.1726 -364.778 228.942 4.39834 -147.079 -201.903 PRESSAVG: 41131500 61.3818 26.5832 0.839918 26.5832 -1.6782 5.07566 0.839918 5.07566 10.5279 GPRESSAVG: 41131500 60.9942 27.5157 -0.470891 26.6286 -1.33826 3.75409 -1.11883 5.72823 11.1144 TIMING: 41131500 CPU: 1778.27, 0.00844784/step Wall: 1778.27, 0.00844784/step, 20.811 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41131500 1857.7130 10344.1085 6813.9233 78.4253 -67710.7673 -615.4499 0.0000 0.0000 21945.2495 -27286.7977 310.1194 -49232.0472 -27111.1792 309.8518 -164.2221 -166.2493 311037.4328 23.4105 23.5901 LDB: ============= START OF LOAD BALANCING ============== 1780.51 LDB: ============== END OF LOAD BALANCING =============== 1780.51 LDB: =============== DONE WITH MIGRATION ================ 1780.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1780.85 LDB: Largest compute 754 load 0.039891 is 13.4% of average load 0.296885 LDB: Average compute 0.010215 is 3.4% of average load 0.296885 LDB: TIME 1780.85 LOAD: AVG 0.296885 MAX 0.321271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1780.85 LOAD: AVG 0.296885 MAX 0.321271 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1780.85 LOAD: AVG 0.296885 MAX 0.312962 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1780.86 LDB: =============== DONE WITH MIGRATION ================ 1780.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41132000 -584.958 -114.451 265.735 -114.451 -74.4958 88.1611 265.735 88.1611 -37.7153 GPRESSURE: 41132000 -542.257 -66.9316 194.91 -168.726 -135.178 194.208 335.897 -53.875 21.3559 PRESSAVG: 41132000 -46.0463 -8.9738 1.32016 -8.9738 78.0668 -58.688 1.32016 -58.688 22.9223 GPRESSAVG: 41132000 -46.9425 -10.9597 3.24403 -4.93804 76.0801 -55.4681 2.21028 -57.4382 24.552 TIMING: 41132000 CPU: 1782.54, 0.0085409/step Wall: 1782.54, 0.0085409/step, 21.0391 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41132000 1905.1490 10380.3411 6808.3387 85.1083 -67966.9305 -552.8568 0.0000 0.0000 21966.6085 -27374.2417 310.4212 -49340.8502 -27214.8924 309.3139 -232.3896 -218.6933 311024.0396 18.3143 17.8965 PRESSURE: 41132500 544.922 95.1596 -286.636 95.1596 31.6898 -147.277 -286.636 -147.277 -55.8802 GPRESSURE: 41132500 605.415 169.497 -59.9542 72.2077 -25.4943 -157.896 -118.789 -285.43 -27.9364 PRESSAVG: 41132500 20.0671 7.44113 60.2848 7.44113 -30.601 34.4444 60.2848 34.4444 5.7714 GPRESSAVG: 41132500 22.1673 6.92901 60.8755 7.59543 -30.7597 34.8345 58.797 33.5508 2.84744 TIMING: 41132500 CPU: 1786.81, 0.00852962/step Wall: 1786.81, 0.00852962/step, 21.0101 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41132500 1798.7671 10398.4306 6830.7106 81.2006 -68033.7799 -396.8102 0.0000 0.0000 21839.9712 -27481.5100 308.6317 -49321.4812 -27313.1459 308.9387 173.5771 183.9949 310542.5857 -1.5875 -1.9150 PRESSURE: 41133000 -897.829 392.225 165.724 392.225 -514.09 32.8127 165.724 32.8127 -886.385 GPRESSURE: 41133000 -738.02 403.679 196.595 490.161 -711.893 70.9364 116.712 118.441 -832.86 PRESSAVG: 41133000 40.9127 1.43438 104.997 1.43438 33.0264 75.6279 104.997 75.6279 10.9675 GPRESSAVG: 41133000 41.4185 -1.22671 107.186 2.68954 33.5948 76.1508 106.547 73.6073 11.2227 TIMING: 41133000 CPU: 1791.09, 0.00856201/step Wall: 1791.09, 0.00856201/step, 21.0887 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41133000 1912.1038 10523.4448 6828.5750 88.1552 -67657.1893 -816.7600 0.0000 0.0000 21879.2259 -27242.4446 309.1864 -49121.6705 -27074.0002 309.5339 -766.1009 -760.9245 312307.6734 28.3022 28.7453 LDB: ============= START OF LOAD BALANCING ============== 1794.17 LDB: ============== END OF LOAD BALANCING =============== 1794.17 LDB: =============== DONE WITH MIGRATION ================ 1794.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1794.52 LDB: Largest compute 952 load 0.042530 is 14.2% of average load 0.300558 LDB: Average compute 0.010206 is 3.4% of average load 0.300558 LDB: TIME 1794.52 LOAD: AVG 0.300558 MAX 0.329505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1794.53 LOAD: AVG 0.300558 MAX 0.329505 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1794.53 LOAD: AVG 0.300558 MAX 0.316964 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1794.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1794.54 PRESSURE: 41133500 273.803 -382.145 13.887 -382.145 -44.0388 -197.386 13.887 -197.386 -382.241 GPRESSURE: 41133500 379.883 -153.78 170.381 -284.096 -20.9703 -177.622 -83.5154 -55.5761 -396.602 PRESSAVG: 41133500 -22.8494 -37.0438 49.5551 -37.0438 19.4894 34.5073 49.5551 34.5073 27.6516 GPRESSAVG: 41133500 -22.6656 -34.9471 50.8629 -37.2463 16.5687 35.0137 48.3311 34.7442 28.4517 TIMING: 41133500 CPU: 1795.38, 0.00858456/step Wall: 1795.38, 0.00858456/step, 21.1431 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41133500 1879.9456 10449.7317 6838.7295 80.5425 -67767.5040 -599.2198 0.0000 0.0000 21810.8478 -27306.9268 308.2201 -49117.7745 -27143.1609 310.4293 -50.8257 -12.5631 311155.0049 8.0972 7.4516 PRESSURE: 41134000 251.861 -121.923 -341.33 -121.923 -672.241 -810.874 -341.33 -810.874 354.743 GPRESSURE: 41134000 284.616 -159.37 -235.472 -231.235 -567.005 -850.187 -179.978 -717.041 283.158 PRESSAVG: 41134000 -62.9513 -52.088 46.1999 -52.088 1.98617 2.33267 46.1999 2.33267 10.3722 GPRESSAVG: 41134000 -63.8467 -53.9903 45.0391 -52.3359 2.22815 3.07559 46.5319 2.48115 9.54705 TIMING: 41134000 CPU: 1799.66, 0.0085661/step Wall: 1799.66, 0.0085661/step, 21.0964 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41134000 1922.8665 10246.8645 6890.5688 83.2908 -67703.7910 -713.4340 0.0000 0.0000 22013.3082 -27260.3262 311.0812 -49273.6344 -27089.0677 309.7225 -21.8791 0.2561 311004.9745 -16.8643 -17.3572 PRESSURE: 41134500 -227.592 -216.896 35.45 -216.896 -181.466 401.831 35.45 401.831 -200.111 GPRESSURE: 41134500 -315.166 -268.014 -170.429 -296.373 -62.0517 364.501 71.886 442.84 -174.866 PRESSAVG: 41134500 -26.6438 -16.0915 59.9092 -16.0915 9.57756 23.3233 59.9092 23.3233 13.0993 GPRESSAVG: 41134500 -27.5529 -18.1881 58.142 -14.8734 8.88902 23.031 61.73 26.0122 12.5583 TIMING: 41134500 CPU: 1803.89, 0.0084458/step Wall: 1803.89, 0.0084458/step, 20.799 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41134500 1908.7906 10251.5331 6806.5413 102.8808 -67897.2165 -408.6492 0.0000 0.0000 21862.3769 -27373.7428 308.9483 -49236.1198 -27210.5738 309.4933 -203.0561 -184.0279 310475.7306 -1.3223 -2.0352 LDB: ============= START OF LOAD BALANCING ============== 1807.83 LDB: ============== END OF LOAD BALANCING =============== 1807.83 LDB: =============== DONE WITH MIGRATION ================ 1807.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1808.17 LDB: Largest compute 2936 load 0.041025 is 13.8% of average load 0.297583 LDB: Average compute 0.010223 is 3.4% of average load 0.297583 LDB: TIME 1808.17 LOAD: AVG 0.297583 MAX 0.320555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1808.17 LOAD: AVG 0.297583 MAX 0.320555 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1808.17 LOAD: AVG 0.297583 MAX 0.313796 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1808.18 LDB: =============== DONE WITH MIGRATION ================ 1808.18 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41135000 WRITING COORDINATES TO RESTART FILE AT STEP 41135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41135000 -60.0398 334.398 153.907 334.398 -591.665 -333.451 153.907 -333.451 -289.976 GPRESSURE: 41135000 -88.4121 417.694 9.87719 201.044 -584.48 -328.758 244.018 -466.321 -170.066 PRESSAVG: 41135000 -50.8601 2.5774 58.9486 2.5774 55.7651 -14.9254 58.9486 -14.9254 -4.42751 GPRESSAVG: 41135000 -50.4208 1.41701 59.3555 5.48957 55.2159 -13.7469 58.3821 -14.4791 -0.740662 TIMING: 41135000 CPU: 1808.17, 0.00857227/step Wall: 1808.17, 0.00857227/step, 21.1092 hours remaining, 3760.609375 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: 41135000 1846.3334 10348.0683 6848.1204 80.8774 -67601.2087 -673.6685 0.0000 0.0000 21984.6391 -27166.8386 310.6760 -49151.4777 -27002.3229 310.5552 -313.8935 -280.9862 310762.9841 0.1592 1.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41135000 PRESSURE: 41135500 206.218 406.351 -306.382 406.351 654.627 -149.771 -306.382 -149.771 -169.239 GPRESSURE: 41135500 375.879 324.637 -307.402 326.966 585.955 -147.35 -188.803 -92.6654 -239.507 PRESSAVG: 41135500 -15.1324 -47.3377 29.2101 -47.3377 -2.49146 -12.3694 29.2101 -12.3694 -17.7263 GPRESSAVG: 41135500 -15.9523 -48.3239 29.8706 -48.1073 -2.40821 -12.5931 28.0703 -15.3576 -19.0113 TIMING: 41135500 CPU: 1812.45, 0.00854465/step Wall: 1812.45, 0.00854465/step, 21.04 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41135500 1890.6860 10295.8627 6811.6273 82.8745 -67484.0753 -736.1596 0.0000 0.0000 22124.8091 -27014.3754 312.6568 -49139.1845 -26839.8888 310.9198 230.5353 240.7756 311224.1675 -11.7834 -12.4573 PRESSURE: 41136000 143.966 -44.8427 -27.2577 -44.8427 63.9696 -211.52 -27.2577 -211.52 263.072 GPRESSURE: 41136000 410.207 16.9111 -0.159886 59.0146 33.7936 -86.7519 -75.2246 -37.9521 109.131 PRESSAVG: 41136000 -34.384 -53.4698 -7.87185 -53.4698 45.4598 -3.07363 -7.87185 -3.07363 5.11962 GPRESSAVG: 41136000 -34.6526 -54.2048 -9.73018 -53.876 47.3126 -2.95941 -7.397 -1.351 3.46123 TIMING: 41136000 CPU: 1816.77, 0.00864619/step Wall: 1816.77, 0.00864619/step, 21.2888 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41136000 1873.2907 10312.1320 6860.4218 82.0125 -67702.4646 -494.4436 0.0000 0.0000 21842.4712 -27226.5800 308.6670 -49069.0511 -27050.4449 310.2488 157.0027 184.3770 311874.7282 5.3985 5.3737 LDB: ============= START OF LOAD BALANCING ============== 1821.56 LDB: ============== END OF LOAD BALANCING =============== 1821.56 LDB: =============== DONE WITH MIGRATION ================ 1821.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1821.9 LDB: Largest compute 754 load 0.041703 is 14.1% of average load 0.296365 LDB: Average compute 0.010199 is 3.4% of average load 0.296365 LDB: TIME 1821.9 LOAD: AVG 0.296365 MAX 0.326815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1821.9 LOAD: AVG 0.296365 MAX 0.326815 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1821.91 LOAD: AVG 0.296365 MAX 0.312344 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1821.91 LDB: =============== DONE WITH MIGRATION ================ 1821.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41136500 333.32 -557.437 122.953 -557.437 -442.073 -39.1546 122.953 -39.1546 303.84 GPRESSURE: 41136500 360.027 -520.663 229.882 -555.532 -392.466 -25.5019 98.5016 6.70871 222.584 PRESSAVG: 41136500 52.6916 -26.9677 -21.5546 -26.9677 43.4734 -29.9269 -21.5546 -29.9269 -10.0108 GPRESSAVG: 41136500 52.1488 -26.9338 -20.4625 -25.8059 42.7331 -29.2442 -22.7713 -30.4055 -10.9972 TIMING: 41136500 CPU: 1821.05, 0.00856063/step Wall: 1821.05, 0.00856063/step, 21.077 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41136500 1847.7562 10440.1814 6834.8304 87.5077 -67756.8728 -508.5847 0.0000 0.0000 22110.1120 -26945.0697 312.4492 -49055.1818 -26776.4629 310.8199 65.0288 63.3817 310483.8340 28.7181 27.9616 PRESSURE: 41137000 208.332 -29.2482 -178.327 -29.2482 280.39 187.188 -178.327 187.188 563.247 GPRESSURE: 41137000 309.688 -138.803 -303.749 -157.472 228.681 257.595 -234.368 184.052 513.434 PRESSAVG: 41137000 60.6002 -63.4814 -3.56436 -63.4814 -67.7066 -5.24677 -3.56436 -5.24677 18.228 GPRESSAVG: 41137000 61.2755 -60.9242 -3.01049 -63.6365 -69.2914 -4.43143 -2.22636 -6.80846 17.6976 TIMING: 41137000 CPU: 1825.3, 0.00851137/step Wall: 1825.3, 0.00851137/step, 20.9545 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41137000 1822.0890 10382.4340 6883.2300 87.7938 -67667.7815 -578.1349 0.0000 0.0000 21869.7884 -27200.5812 309.0530 -49070.3695 -27031.8947 310.2154 350.6566 350.6012 311268.1659 3.7072 3.2272 PRESSURE: 41137500 -116.415 -270.041 188.479 -270.041 84.5363 -163.869 188.479 -163.869 199.325 GPRESSURE: 41137500 -74.6491 -212.319 163.858 -133.425 56.6063 -194.907 -0.470655 -91.743 264.516 PRESSAVG: 41137500 4.79451 -27.1331 -30.039 -27.1331 -31.4794 37.4336 -30.039 37.4336 14.9297 GPRESSAVG: 41137500 7.44064 -30.3211 -28.5175 -27.7778 -32.4197 38.2922 -29.9567 39.1271 14.0292 TIMING: 41137500 CPU: 1829.51, 0.0084037/step Wall: 1829.51, 0.0084037/step, 20.6883 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41137500 1827.0079 10439.6247 6863.1409 79.2069 -67696.6045 -639.7420 0.0000 0.0000 21985.2187 -27142.1474 310.6842 -49127.3661 -26964.2621 311.2652 55.8153 82.1576 310780.4019 -3.9184 -3.6500 LDB: ============= START OF LOAD BALANCING ============== 1835.16 LDB: ============== END OF LOAD BALANCING =============== 1835.16 LDB: =============== DONE WITH MIGRATION ================ 1835.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1835.5 LDB: Largest compute 754 load 0.039617 is 13.4% of average load 0.295906 LDB: Average compute 0.010181 is 3.4% of average load 0.295906 LDB: TIME 1835.5 LOAD: AVG 0.295906 MAX 0.323592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1835.5 LOAD: AVG 0.295906 MAX 0.323592 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1835.51 LOAD: AVG 0.295906 MAX 0.311997 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1835.51 LDB: =============== DONE WITH MIGRATION ================ 1835.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41138000 -467.325 -30.3637 -137.095 -30.3637 544.654 152.84 -137.095 152.84 123.883 GPRESSURE: 41138000 -452.009 -28.5526 -40.0273 -94.1565 533.141 66.646 37.68 154.598 171.283 PRESSAVG: 41138000 -86.8032 -64.8061 -1.51211 -64.8061 21.4907 -71.468 -1.51211 -71.468 7.91896 GPRESSAVG: 41138000 -86.4263 -62.1199 -3.39177 -63.9964 20.9292 -70.4667 0.640684 -70.721 7.07217 TIMING: 41138000 CPU: 1833.78, 0.00855681/step Wall: 1833.78, 0.00855681/step, 21.064 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41138000 1885.1943 10411.3088 6872.4615 80.7770 -67964.2759 -495.6168 0.0000 0.0000 21835.9030 -27374.2481 308.5742 -49210.1511 -27210.0346 310.1366 67.0707 84.1381 310715.2650 -19.1312 -19.4750 PRESSURE: 41138500 -182.549 -159.584 -100.429 -159.584 -225.09 -58.4784 -100.429 -58.4784 -675.938 GPRESSURE: 41138500 -131.822 -105.96 204.311 -74.6972 -311.421 -156.234 58.7054 -178.089 -592.502 PRESSAVG: 41138500 25.2587 -79.8861 -44.805 -79.8861 18.7036 -24.0778 -44.805 -24.0778 24.502 GPRESSAVG: 41138500 27.7174 -79.7842 -44.034 -81.753 17.3499 -25.583 -45.2876 -25.117 22.0479 TIMING: 41138500 CPU: 1838.11, 0.00864564/step Wall: 1838.11, 0.00864565/step, 21.2815 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41138500 1863.1472 10437.7283 6860.3062 96.8602 -67449.0598 -646.6297 0.0000 0.0000 21872.2354 -26965.4121 309.0876 -48837.6476 -26796.0290 310.5698 -361.1922 -345.2483 312556.4864 22.8214 22.3717 PRESSURE: 41139000 -49.0098 -50.5989 190.15 -50.5989 -293.154 147.725 190.15 147.725 597.06 GPRESSURE: 41139000 57.1558 -71.5886 155.831 86.112 -360.472 7.69623 -2.97708 17.486 642.933 PRESSAVG: 41139000 -73.5035 -25.0601 -20.4279 -25.0601 49.4399 -35.7042 -20.4279 -35.7042 2.70867 GPRESSAVG: 41139000 -73.4963 -27.7595 -20.6703 -22.9308 50.1519 -34.3788 -18.8766 -34.4248 3.4385 TIMING: 41139000 CPU: 1842.43, 0.00865137/step Wall: 1842.43, 0.00865137/step, 21.2944 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41139000 1783.7209 10487.0318 6909.0261 93.0654 -67852.7127 -470.1703 0.0000 0.0000 22088.9969 -26961.0419 312.1508 -49050.0388 -26791.8152 310.9377 84.9654 113.2056 311983.7752 -7.1183 -6.6353 PRESSURE: 41139500 -567.835 -409.406 275.058 -409.406 -515.776 196.702 275.058 196.702 -180.035 GPRESSURE: 41139500 -475.449 -402.116 193.091 -323.578 -459.304 241.024 305.048 97.1362 -278.826 PRESSAVG: 41139500 -104.188 -33.8671 35.6095 -33.8671 97.6688 -10.7216 35.6095 -10.7216 0.220452 GPRESSAVG: 41139500 -103.881 -29.8225 36.6587 -34.3871 97.0478 -11.116 36.0347 -9.06606 0.8123 TIMING: 41139500 CPU: 1846.77, 0.00866959/step Wall: 1846.77, 0.00866959/step, 21.338 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41139500 1900.4734 10396.9791 6824.5401 78.8980 -67740.1689 -580.4321 0.0000 0.0000 21778.5311 -27341.1792 307.7634 -49119.7103 -27175.7892 310.7875 -421.2155 -404.5263 311505.2623 -2.0997 -2.0071 LDB: ============= START OF LOAD BALANCING ============== 1849.01 LDB: ============== END OF LOAD BALANCING =============== 1849.01 LDB: =============== DONE WITH MIGRATION ================ 1849.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1849.37 LDB: Largest compute 754 load 0.039531 is 13.1% of average load 0.301977 LDB: Average compute 0.010188 is 3.4% of average load 0.301977 LDB: TIME 1849.37 LOAD: AVG 0.301977 MAX 0.337784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1849.37 LOAD: AVG 0.301977 MAX 0.337784 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1849.38 LOAD: AVG 0.301977 MAX 0.318048 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1849.38 LDB: =============== DONE WITH MIGRATION ================ 1849.38 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41140000 WRITING COORDINATES TO RESTART FILE AT STEP 41140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41140000 53.5783 -11.0221 -43.4008 -11.0221 239.305 271.547 -43.4008 271.547 -214.814 GPRESSURE: 41140000 79.3722 -144.11 88.1058 105.72 116.024 178.925 -105.721 285.557 -131.36 PRESSAVG: 41140000 35.3581 -24.2275 -34.659 -24.2275 1.82849 23.497 -34.659 23.497 -23.0652 GPRESSAVG: 41140000 36.5629 -23.3905 -32.8342 -26.0697 1.30111 25.8023 -34.2822 25.2963 -20.7283 TIMING: 41140000 CPU: 1851.07, 0.00860209/step Wall: 1851.07, 0.00860208/step, 21.1707 hours remaining, 3760.609375 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: 41140000 1854.3767 10337.7785 6837.0956 80.6399 -68085.0182 -533.6471 0.0000 0.0000 21955.1333 -27553.6412 310.2591 -49508.7745 -27384.3735 308.6558 26.0232 21.3454 311164.2554 4.7071 5.7119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41140000 PRESSURE: 41140500 263.788 35.981 280.238 35.981 121.891 351.438 280.238 351.438 -237.973 GPRESSURE: 41140500 103.092 -37.9784 351.584 -57.9772 334.16 310.262 297.714 319.982 -259.568 PRESSAVG: 41140500 -20.1677 -32.9651 -14.8774 -32.9651 1.56983 26.3619 -14.8774 26.3619 4.40343 GPRESSAVG: 41140500 -19.9729 -31.4532 -16.1161 -32.7413 1.07953 27.9385 -12.5567 25.7777 4.88667 TIMING: 41140500 CPU: 1855.33, 0.0085263/step Wall: 1855.33, 0.0085263/step, 20.983 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41140500 1856.6282 10369.7371 6853.4816 85.4961 -67874.2874 -598.7151 0.0000 0.0000 21912.6277 -27395.0318 309.6584 -49307.6595 -27228.1723 309.1948 49.2352 59.2282 311753.3519 -4.7315 -4.6689 PRESSURE: 41141000 -203.907 58.7183 -312.009 58.7183 -269.956 -48.6544 -312.009 -48.6544 569.34 GPRESSURE: 41141000 -295.378 -144.563 -183.277 -150.255 -150.425 -36.1128 -224.238 58.2079 585.336 PRESSAVG: 41141000 -13.3423 -30.7475 -13.4195 -30.7475 22.9492 6.78271 -13.4195 6.78271 29.1403 GPRESSAVG: 41141000 -12.7045 -32.527 -13.2934 -30.4082 22.5137 4.81537 -14.073 6.83005 30.7586 TIMING: 41141000 CPU: 1859.61, 0.00856337/step Wall: 1859.61, 0.00856337/step, 21.073 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41141000 1828.2401 10408.3044 6895.2366 78.5400 -67917.1447 -615.7573 0.0000 0.0000 21884.3384 -27438.2425 309.2586 -49322.5809 -27259.8105 308.6555 31.8258 46.5112 311387.4006 12.9157 13.5226 LDB: ============= START OF LOAD BALANCING ============== 1862.69 LDB: ============== END OF LOAD BALANCING =============== 1862.69 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1862.7 LDB: ============= START OF LOAD BALANCING ============== 1863.05 LDB: Largest compute 754 load 0.040490 is 13.3% of average load 0.304647 LDB: Average compute 0.010196 is 3.3% of average load 0.304647 LDB: TIME 1863.06 LOAD: AVG 0.304647 MAX 0.329549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1863.06 LOAD: AVG 0.304647 MAX 0.329549 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1863.06 LOAD: AVG 0.304647 MAX 0.321247 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1863.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1863.07 PRESSURE: 41141500 -385.675 97.6602 29.6333 97.6602 -47.014 113.032 29.6333 113.032 -138.078 GPRESSURE: 41141500 -270.437 132.403 177.256 -70.9071 -189.611 -37.3524 -58.3055 114.382 -54.2059 PRESSAVG: 41141500 -28.8182 -20.2765 -6.46274 -20.2765 -26.2892 2.664 -6.46274 2.664 -19.4 GPRESSAVG: 41141500 -27.6197 -16.6213 -6.06142 -19.7846 -27.7909 2.66243 -6.03791 2.58008 -19.0119 TIMING: 41141500 CPU: 1863.89, 0.00854289/step Wall: 1863.89, 0.00854289/step, 21.0214 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41141500 1857.1008 10249.0352 6913.5681 82.1042 -67779.4676 -645.1338 0.0000 0.0000 21848.0338 -27474.7593 308.7456 -49322.7931 -27308.7214 308.9243 -190.2555 -171.4179 312832.4745 -24.8358 -24.8075 PRESSURE: 41142000 -62.1752 -442.941 -402.783 -442.941 -480.37 126.846 -402.783 126.846 -237.658 GPRESSURE: 41142000 -221.175 -387.527 -403.525 -269.945 -458.538 49.8196 -372.209 -20.0501 -92.6943 PRESSAVG: 41142000 -31.1774 -80.8887 -27.3594 -80.8887 -1.3094 24.9928 -27.3594 24.9928 -2.90039 GPRESSAVG: 41142000 -31.5121 -79.816 -30.6977 -79.56 -0.371132 24.4379 -27.1242 23.8463 -4.16164 TIMING: 41142000 CPU: 1868.14, 0.00850314/step Wall: 1868.14, 0.00850314/step, 20.9224 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41142000 1893.8020 10436.9787 6872.8597 91.1253 -67779.7268 -477.8655 0.0000 0.0000 21791.6770 -27171.1495 307.9492 -48962.8265 -27002.2301 309.2457 -260.0675 -257.4692 312898.8265 -11.7957 -12.0150 PRESSURE: 41142500 -176.324 258.487 17.4558 258.487 419.858 489.653 17.4558 489.653 459.914 GPRESSURE: 41142500 -36.8775 263.589 -34.9834 267.81 373.909 436.409 -73.8152 396.301 454.457 PRESSAVG: 41142500 -17.9847 -33.6667 3.1711 -33.6667 1.97823 -75.4083 3.1711 -75.4083 -21.8088 GPRESSAVG: 41142500 -16.7555 -35.7984 3.30415 -32.4659 1.67817 -75.5974 -0.294079 -74.6449 -21.039 TIMING: 41142500 CPU: 1872.42, 0.00856629/step Wall: 1872.42, 0.00856629/step, 21.0766 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41142500 1893.6290 10338.7132 6860.0686 80.8239 -67698.8912 -449.5393 0.0000 0.0000 21768.4878 -27206.7078 307.6215 -48975.1957 -27029.9622 310.5074 234.4826 263.8295 311830.0636 -12.6051 -12.0388 LDB: ============= START OF LOAD BALANCING ============== 1876.37 LDB: ============== END OF LOAD BALANCING =============== 1876.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1876.37 LDB: ============= START OF LOAD BALANCING ============== 1876.72 LDB: Largest compute 754 load 0.042314 is 13.9% of average load 0.304403 LDB: Average compute 0.010187 is 3.3% of average load 0.304403 LDB: TIME 1876.72 LOAD: AVG 0.304403 MAX 0.337341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1876.73 LOAD: AVG 0.304403 MAX 0.337341 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1876.73 LOAD: AVG 0.304403 MAX 0.32084 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1876.73 LDB: =============== DONE WITH MIGRATION ================ 1876.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 41143000 726.767 -282.43 196.691 -282.43 250.282 -7.2906 196.691 -7.2906 847.179 GPRESSURE: 41143000 893.661 -30.3826 195.765 -341.52 323.14 -26.8024 347.604 -74.5859 657.294 PRESSAVG: 41143000 31.8642 -51.5781 -49.5114 -51.5781 -58.6946 14.9064 -49.5114 14.9064 17.264 GPRESSAVG: 41143000 31.1398 -49.7674 -48.2556 -52.4661 -56.635 14.679 -47.9224 15.192 17.9655 TIMING: 41143000 CPU: 1876.69, 0.00853892/step Wall: 1876.69, 0.00853893/step, 21.0081 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41143000 1894.1245 10396.0063 6842.4294 76.3585 -67923.2532 -335.9560 0.0000 0.0000 22114.1450 -26936.1456 312.5061 -49050.2906 -26767.1027 311.0086 608.0762 624.6985 311539.3517 -3.1888 -2.5099 PRESSURE: 41143500 680.397 238.032 87.6946 238.032 28.559 -282.992 87.6946 -282.992 -168.296 GPRESSURE: 41143500 709.705 109.004 84.218 99.1942 103.599 -160.805 45.0186 -336.443 -188.231 PRESSAVG: 41143500 64.9435 -46.1524 30.481 -46.1524 -71.6552 -31.984 30.481 -31.984 18.7894 GPRESSAVG: 41143500 62.9266 -48.8118 32.2111 -46.329 -72.6658 -30.633 30.7095 -31.3985 19.0869 TIMING: 41143500 CPU: 1880.9, 0.00841852/step Wall: 1880.9, 0.00841852/step, 20.7107 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41143500 1852.9242 10588.9202 6874.0421 80.8005 -67664.1321 -620.9387 0.0000 0.0000 21932.1403 -26956.2435 309.9341 -48888.3838 -26778.6317 311.8311 180.2200 208.3576 312716.8201 4.0259 3.1159 PRESSURE: 41144000 31.5471 -173.382 73.1862 -173.382 619.923 -17.2087 73.1862 -17.2087 -412.451 GPRESSURE: 41144000 57.0257 -230.519 -115.339 -140.497 642.52 115.254 -25.2865 120.457 -349.509 PRESSAVG: 41144000 -60.5779 -28.4098 -4.01206 -28.4098 51.1019 -7.43872 -4.01206 -7.43872 -18.8273 GPRESSAVG: 41144000 -61.4518 -26.1684 -3.49387 -30.0141 49.1241 -8.17487 -6.26119 -5.53592 -17.0869 TIMING: 41144000 CPU: 1885.12, 0.00844962/step Wall: 1885.12, 0.00844962/step, 20.7861 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41144000 1837.2837 10359.2168 6865.2414 79.0996 -67808.5024 -429.0518 0.0000 0.0000 22026.7866 -27069.9261 311.2716 -49096.7127 -26895.3989 311.0664 79.6731 116.6790 313591.4845 -9.4344 -9.8049 LDB: ============= START OF LOAD BALANCING ============== 1889.9 LDB: ============== END OF LOAD BALANCING =============== 1889.9 LDB: =============== DONE WITH MIGRATION ================ 1889.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1890.24 LDB: Largest compute 754 load 0.041193 is 13.9% of average load 0.296144 LDB: Average compute 0.010178 is 3.4% of average load 0.296144 LDB: TIME 1890.24 LOAD: AVG 0.296144 MAX 0.325232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1890.25 LOAD: AVG 0.296144 MAX 0.325232 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1890.25 LOAD: AVG 0.296144 MAX 0.312354 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1890.25 LDB: =============== DONE WITH MIGRATION ================ 1890.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41144500 -70.8531 -160.594 -87.788 -160.594 -278.738 -29.3648 -87.788 -29.3648 95.5132 GPRESSURE: 41144500 -46.3895 -255.243 -237.761 91.7717 -221.475 -33.4133 133.383 110.815 62.4242 PRESSAVG: 41144500 -39.8233 -7.57648 8.06783 -7.57648 40.7216 -48.2722 8.06783 -48.2722 -4.12618 GPRESSAVG: 41144500 -38.8507 -8.34719 8.83762 -5.71514 41.8826 -48.0974 9.10654 -49.148 -3.52699 TIMING: 41144500 CPU: 1889.38, 0.00851051/step Wall: 1889.38, 0.00851051/step, 20.9347 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41144500 1846.3070 10388.4670 6878.3403 85.6714 -67600.1059 -647.5263 0.0000 0.0000 22025.1345 -27023.7120 311.2483 -49048.8465 -26848.4633 310.8945 -84.6927 -68.4803 312385.5031 -1.0760 -0.1650 WRITING COORDINATES TO DCD FILE AT STEP 41145000 WRITING COORDINATES TO RESTART FILE AT STEP 41145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41145000 -729.011 -188.535 -28.9735 -188.535 -211.927 62.8046 -28.9735 62.8046 -656.326 GPRESSURE: 41145000 -585.945 -267.978 -212.509 111.512 -223.846 200.969 -57.7844 -32.1577 -671.552 PRESSAVG: 41145000 -48.6365 8.68186 -40.1411 8.68186 27.3932 -48.5091 -40.1411 -48.5091 -12.6115 GPRESSAVG: 41145000 -47.1152 8.66103 -40.0355 8.95959 25.2901 -50.6497 -40.587 -46.6457 -14.4387 TIMING: 41145000 CPU: 1893.62, 0.00848975/step Wall: 1893.62, 0.00848975/step, 20.8824 hours remaining, 3760.609375 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: 41145000 1910.3082 10343.7407 6839.8665 103.5919 -67232.5080 -817.6304 0.0000 0.0000 22097.3495 -26755.2817 312.2688 -48852.6312 -26579.6105 311.3909 -532.4214 -493.7814 312815.5937 -11.2849 -12.0880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41145000 PRESSURE: 41145500 118.242 116.552 60.8394 116.552 50.0456 -307.788 60.8394 -307.788 -670.786 GPRESSURE: 41145500 149.995 151.677 19.8227 29.8744 -27.7848 -264.123 198.852 -309.526 -629.135 PRESSAVG: 41145500 -69.2489 -27.0001 56.5364 -27.0001 132.137 -58.0695 56.5364 -58.0695 2.84062 GPRESSAVG: 41145500 -69.1822 -28.0167 56.2126 -25.0976 131.261 -56.8897 57.519 -59.9865 4.62846 TIMING: 41145500 CPU: 1897.87, 0.00849473/step Wall: 1897.87, 0.00849473/step, 20.8935 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41145500 1927.5177 10319.2191 6847.4977 92.7362 -67577.8307 -663.3723 0.0000 0.0000 21889.3917 -27164.8406 309.3300 -49054.2323 -26988.4133 311.1872 -167.4994 -168.9751 312413.6964 21.9094 22.2357 LDB: ============= START OF LOAD BALANCING ============== 1903.49 LDB: ============== END OF LOAD BALANCING =============== 1903.49 LDB: =============== DONE WITH MIGRATION ================ 1903.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1903.82 LDB: Largest compute 754 load 0.038923 is 13.2% of average load 0.295738 LDB: Average compute 0.010170 is 3.4% of average load 0.295738 LDB: TIME 1903.82 LOAD: AVG 0.295738 MAX 0.317875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1903.83 LOAD: AVG 0.295738 MAX 0.317875 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1903.83 LOAD: AVG 0.295738 MAX 0.311806 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1903.83 LDB: =============== DONE WITH MIGRATION ================ 1903.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41146000 -280.187 86.3611 69.7974 86.3611 -65.4522 242.436 69.7974 242.436 97.3651 GPRESSURE: 41146000 -60.6103 31.9817 55.2715 112.798 -43.5977 161.648 322.599 198.462 -30.5673 PRESSAVG: 41146000 -19.7774 -2.43177 2.43875 -2.43177 38.9907 -27.013 2.43875 -27.013 0.704398 GPRESSAVG: 41146000 -19.5875 0.582265 1.80506 -4.57481 39.0368 -27.0738 3.6543 -27.1838 0.313825 TIMING: 41146000 CPU: 1902.11, 0.00846975/step Wall: 1902.11, 0.00846975/step, 20.8309 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41146000 1840.6630 10273.7820 6863.5114 77.9846 -67767.2561 -646.0348 0.0000 0.0000 21885.7947 -27471.5552 309.2792 -49357.3499 -27302.0471 308.9316 -82.7580 -44.9251 310802.8191 6.6392 6.5877 PRESSURE: 41146500 -187.678 -613.463 296.847 -613.463 -300.951 129.203 296.847 129.203 -11.9255 GPRESSURE: 41146500 -195.46 -509.061 234.816 -359.37 -241.979 91.2526 380.859 9.63203 40.7163 PRESSAVG: 41146500 11.9444 -26.224 15.3079 -26.224 71.6108 -2.67511 15.3079 -2.67511 7.29512 GPRESSAVG: 41146500 12.5698 -26.6514 13.3975 -24.8577 71.0279 -2.58946 15.8651 -1.16314 6.48694 TIMING: 41146500 CPU: 1906.34, 0.00846748/step Wall: 1906.34, 0.00846747/step, 20.8241 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41146500 1874.4974 10333.3398 6844.2126 77.7738 -67551.1636 -729.0288 0.0000 0.0000 21950.2447 -27200.1240 310.1900 -49150.3687 -27024.4810 308.7627 -166.8517 -132.2410 311312.2007 30.2835 30.0282 PRESSURE: 41147000 -330.538 90.5477 544.923 90.5477 42.8747 318.576 544.923 318.576 -454.243 GPRESSURE: 41147000 -154.806 31.4555 459.588 139.157 -96.4789 312.149 495.661 257.757 -362.703 PRESSAVG: 41147000 12.7411 -40.7988 62.8832 -40.7988 -28.4989 48.6715 62.8832 48.6715 18.5912 GPRESSAVG: 41147000 12.9111 -39.3868 63.0388 -39.053 -27.3845 47.8656 61.107 48.0246 20.1692 TIMING: 41147000 CPU: 1910.66, 0.00863667/step Wall: 1910.66, 0.00863667/step, 21.239 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41147000 1839.4046 10311.0214 6932.1595 88.8958 -68018.4611 -515.3727 0.0000 0.0000 22028.7307 -27333.6218 311.2991 -49362.3524 -27168.1554 309.8272 -247.3021 -204.6628 311668.8009 0.9445 1.8986 PRESSURE: 41147500 240.237 -30.1032 -207.667 -30.1032 364.091 319.409 -207.667 319.409 -111.337 GPRESSURE: 41147500 105.286 -81.9755 -151.879 -36.5492 318.871 482.165 -325.755 276.506 99.3749 PRESSAVG: 41147500 -28.1139 -20.4789 -44.0586 -20.4789 27.8929 -7.61693 -44.0586 -7.61693 21.9791 GPRESSAVG: 41147500 -29.3386 -20.1512 -44.6345 -22.0189 29.6847 -8.04318 -42.701 -3.88358 22.0997 TIMING: 41147500 CPU: 1914.89, 0.00846872/step Wall: 1914.89, 0.00846872/step, 20.8248 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41147500 1884.6527 10427.4125 6901.7882 90.7134 -67448.8707 -675.2427 0.0000 0.0000 21765.5292 -27054.0175 307.5797 -48819.5467 -26898.5614 309.4526 164.3304 174.5105 312675.4086 7.2527 7.4819 LDB: ============= START OF LOAD BALANCING ============== 1917.12 LDB: ============== END OF LOAD BALANCING =============== 1917.12 LDB: =============== DONE WITH MIGRATION ================ 1917.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1917.47 LDB: Largest compute 754 load 0.041555 is 13.9% of average load 0.298703 LDB: Average compute 0.010162 is 3.4% of average load 0.298703 LDB: TIME 1917.47 LOAD: AVG 0.298703 MAX 0.324681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1917.47 LOAD: AVG 0.298703 MAX 0.324681 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1917.47 LOAD: AVG 0.298703 MAX 0.314961 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1917.48 LDB: =============== DONE WITH MIGRATION ================ 1917.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 41148000 -72.796 -18.7133 -227.854 -18.7133 98.5685 -435.484 -227.854 -435.484 6.75147 GPRESSURE: 41148000 -3.73655 -64.7406 -153.601 -8.63356 84.4059 -301.962 -208.283 -305.375 21.0391 PRESSAVG: 41148000 -24.5914 -20.3128 -21.0362 -20.3128 38.3187 31.7663 -21.0362 31.7663 21.3362 GPRESSAVG: 41148000 -22.6566 -21.1826 -19.1353 -19.7774 38.9693 32.114 -24.7564 31.9759 20.8735 TIMING: 41148000 CPU: 1919.18, 0.00857836/step Wall: 1919.18, 0.00857836/step, 21.0932 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41148000 1827.1135 10377.8240 6877.1542 74.9986 -67758.2299 -693.6133 0.0000 0.0000 21959.4710 -27335.2820 310.3204 -49294.7530 -27169.3363 310.1062 10.8413 33.9028 310679.6805 11.6879 12.3954 PRESSURE: 41148500 -43.1198 250.235 221.774 250.235 -409.686 -311.132 221.774 -311.132 -216.591 GPRESSURE: 41148500 -27.8683 194.11 360.698 262.228 -386.122 -298.494 81.9359 -271.797 -201.819 PRESSAVG: 41148500 9.00404 -72.7332 8.37428 -72.7332 17.0853 -75.1509 8.37428 -75.1509 -13.4967 GPRESSAVG: 41148500 7.8009 -73.7319 8.61706 -74.7787 20.0582 -75.1108 8.77286 -76.0867 -11.063 TIMING: 41148500 CPU: 1923.49, 0.00861544/step Wall: 1923.49, 0.00861544/step, 21.1832 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41148500 1891.0329 10287.2603 6845.5182 87.6089 -67956.7841 -460.5828 0.0000 0.0000 21802.6655 -27503.2811 308.1045 -49305.9466 -27341.2136 307.5575 -223.1323 -205.2698 311386.0250 4.1976 5.5987 PRESSURE: 41149000 -228.858 -288.491 354.575 -288.491 329.412 -69.5487 354.575 -69.5487 217.68 GPRESSURE: 41149000 -168.596 -229.129 383.769 -210.694 357.868 -149.065 302.889 -120.223 70.5492 PRESSAVG: 41149000 -33.875 -79.2754 32.4663 -79.2754 -6.92311 -33.9568 32.4663 -33.9568 -4.95962 GPRESSAVG: 41149000 -33.6775 -76.7753 34.3908 -79.5176 -7.54696 -34.557 32.4136 -33.6996 -3.57482 TIMING: 41149000 CPU: 1927.81, 0.00863652/step Wall: 1927.81, 0.00863652/step, 21.2338 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41149000 1800.1801 10421.8310 6900.7184 92.5144 -67906.0091 -542.0439 0.0000 0.0000 22066.5312 -27166.2779 311.8333 -49232.8091 -26988.8126 309.4869 106.0778 86.6071 312222.5934 -15.2526 -14.9331 LDB: ============= START OF LOAD BALANCING ============== 1930.88 LDB: ============== END OF LOAD BALANCING =============== 1930.88 LDB: =============== DONE WITH MIGRATION ================ 1930.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1931.23 LDB: Largest compute 754 load 0.042382 is 14.3% of average load 0.296989 LDB: Average compute 0.010181 is 3.4% of average load 0.296989 LDB: TIME 1931.24 LOAD: AVG 0.296989 MAX 0.328327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1931.24 LOAD: AVG 0.296989 MAX 0.328327 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1931.24 LOAD: AVG 0.296989 MAX 0.313222 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1931.25 LDB: =============== DONE WITH MIGRATION ================ 1931.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 41149500 133.376 -89.0837 -337.993 -89.0837 -11.0162 -129.332 -337.993 -129.332 392.194 GPRESSURE: 41149500 241.264 -0.57177 -450.198 -105.248 -38.6342 -311.035 -298.05 32.1077 420.959 PRESSAVG: 41149500 -62.7104 -50.3643 -10.7429 -50.3643 104.916 17.739 -10.7429 17.739 7.68839 GPRESSAVG: 41149500 -60.0273 -49.0668 -9.93517 -49.4397 105.751 16.0232 -10.4513 15.989 6.80256 TIMING: 41149500 CPU: 1932.07, 0.00852111/step Wall: 1932.07, 0.00852111/step, 20.9489 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41149500 1830.0975 10389.7811 6897.0372 87.2573 -67639.9507 -582.4848 0.0000 0.0000 21921.4777 -27096.7846 309.7835 -49018.2623 -26923.1814 310.1624 171.5179 207.8632 311359.8853 16.6312 17.5088 WRITING COORDINATES TO DCD FILE AT STEP 41150000 WRITING COORDINATES TO RESTART FILE AT STEP 41150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41150000 299.931 -4.80925 233.324 -4.80925 529.679 98.1546 233.324 98.1546 -23.1004 GPRESSURE: 41150000 353.149 -182.208 193.396 235.752 562.499 42.6855 308.03 14.3151 -64.4703 PRESSAVG: 41150000 -27.7716 21.3342 5.99857 21.3342 -23.7748 4.12419 5.99857 4.12419 -10.9661 GPRESSAVG: 41150000 -28.0985 20.542 4.46594 21.2544 -21.7808 3.97611 6.50207 5.68459 -9.96345 TIMING: 41150000 CPU: 1936.32, 0.00850892/step Wall: 1936.32, 0.00850892/step, 20.9178 hours remaining, 3760.609375 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: 41150000 1871.7314 10296.6612 6886.6580 85.3180 -67708.8908 -516.8627 0.0000 0.0000 21931.4964 -27153.8885 309.9251 -49085.3849 -26977.3672 309.9866 268.8368 283.7259 311861.2531 -20.8375 -19.9476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41150000 PRESSURE: 41150500 -581.58 350.831 122.694 350.831 625.421 271.749 122.694 271.749 -572.444 GPRESSURE: 41150500 -421.428 276.21 125.412 378.062 468.799 293.114 210.538 103.304 -538.438 PRESSAVG: 41150500 -13.4933 13.0464 21.5905 13.0464 -43.7799 -11.4343 21.5905 -11.4343 19.1214 GPRESSAVG: 41150500 -14.3395 12.2854 20.6277 13.3498 -43.6675 -10.4201 24.0658 -9.21665 17.918 TIMING: 41150500 CPU: 1940.58, 0.00850732/step Wall: 1940.58, 0.00850732/step, 20.9126 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41150500 1965.6456 10503.7933 6878.6567 81.2155 -67783.6104 -477.3168 0.0000 0.0000 21968.0053 -26863.6107 310.4410 -48831.6161 -26698.6433 310.8978 -176.2009 -163.6886 312746.5379 -12.7173 -13.3630 LDB: ============= START OF LOAD BALANCING ============== 1944.51 LDB: ============== END OF LOAD BALANCING =============== 1944.51 LDB: =============== DONE WITH MIGRATION ================ 1944.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1944.86 LDB: Largest compute 754 load 0.040691 is 13.5% of average load 0.301967 LDB: Average compute 0.010197 is 3.4% of average load 0.301967 LDB: TIME 1944.86 LOAD: AVG 0.301967 MAX 0.329773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1944.86 LOAD: AVG 0.301967 MAX 0.329773 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1944.87 LOAD: AVG 0.301967 MAX 0.318373 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1944.87 LDB: =============== DONE WITH MIGRATION ================ 1944.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41151000 -171.056 277.931 -158.216 277.931 -227.63 -121.191 -158.216 -121.191 -256.77 GPRESSURE: 41151000 -210.622 193.365 -35.7748 378.568 -119.459 -147.068 -48.6617 -233.918 -354.588 PRESSAVG: 41151000 76.3649 -2.71835 -36.5119 -2.71835 -49.2819 -14.056 -36.5119 -14.056 6.10581 GPRESSAVG: 41151000 76.1925 -2.81678 -35.7358 -4.87599 -50.0019 -13.4583 -34.7482 -12.5853 6.11939 TIMING: 41151000 CPU: 1944.87, 0.0085915/step Wall: 1944.87, 0.0085915/step, 21.1184 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41151000 1888.2555 10397.5486 6890.4509 73.5011 -67638.0109 -631.8828 0.0000 0.0000 21984.7159 -27035.4218 310.6771 -49020.1377 -26869.1147 310.7910 -218.4856 -228.2228 310299.6818 11.0629 10.7700 PRESSURE: 41151500 67.7887 85.0804 57.3802 85.0804 168.51 -100.055 57.3802 -100.055 -456.775 GPRESSURE: 41151500 26.1749 392.134 71.9155 -87.8457 80.6366 -126.693 -55.2421 58.8857 -273.087 PRESSAVG: 41151500 -3.97749 37.2682 -30.2256 37.2682 26.7477 -5.13096 -30.2256 -5.13096 29.1538 GPRESSAVG: 41151500 -2.99601 37.7221 -29.3743 39.4138 26.056 -5.16807 -30.4105 -9.18767 28.9476 TIMING: 41151500 CPU: 1949.13, 0.00851548/step Wall: 1949.13, 0.00851547/step, 20.9303 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41151500 1843.6096 10428.4111 6908.3118 88.5106 -67689.5161 -798.7995 0.0000 0.0000 22036.7594 -27182.7130 311.4126 -49219.4724 -27006.2549 310.0004 -73.4921 -55.4251 311175.3567 17.3080 17.3359 PRESSURE: 41152000 -10.0418 0.455157 -394.215 0.455157 -626.201 -20.3394 -394.215 -20.3394 -180.331 GPRESSURE: 41152000 -260.038 -5.24739 -426.33 48.2424 -360.423 -36.0732 -149.334 -76.6276 -234.261 PRESSAVG: 41152000 14.5255 31.8921 -40.467 31.8921 56.8496 -10.2575 -40.467 -10.2575 38.815 GPRESSAVG: 41152000 12.744 31.603 -39.8532 30.3273 55.9367 -10.1184 -39.5747 -8.96116 39.0318 TIMING: 41152000 CPU: 1953.34, 0.00842656/step Wall: 1953.34, 0.00842656/step, 20.7106 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41152000 1873.9791 10393.0943 6856.5382 89.0987 -67509.5828 -711.1040 0.0000 0.0000 21927.7307 -27080.2458 309.8718 -49007.9764 -26918.9209 310.3345 -272.1913 -284.9075 311239.9430 36.7300 35.9042 LDB: ============= START OF LOAD BALANCING ============== 1958.12 LDB: ============== END OF LOAD BALANCING =============== 1958.12 LDB: =============== DONE WITH MIGRATION ================ 1958.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1958.46 LDB: Largest compute 754 load 0.040406 is 13.7% of average load 0.295049 LDB: Average compute 0.010163 is 3.4% of average load 0.295049 LDB: TIME 1958.46 LOAD: AVG 0.295049 MAX 0.321933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1958.46 LOAD: AVG 0.295049 MAX 0.321933 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1958.46 LOAD: AVG 0.295049 MAX 0.310995 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1958.47 LDB: =============== DONE WITH MIGRATION ================ 1958.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41152500 -125.854 -94.5562 155.424 -94.5562 75.5535 -185.529 155.424 -185.529 3.00394 GPRESSURE: 41152500 -100.107 -148.634 45.5876 -63.6805 184.744 -42.0064 -1.90508 -159.019 -107.464 PRESSAVG: 41152500 50.3549 26.9465 -43.2307 26.9465 -12.9586 -35.5934 -43.2307 -35.5934 32.6444 GPRESSAVG: 41152500 51.845 23.7889 -45.0146 25.5357 -13.797 -35.2131 -44.0527 -32.5629 30.2128 TIMING: 41152500 CPU: 1957.6, 0.00852431/step Wall: 1957.6, 0.00852431/step, 20.9497 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41152500 1836.2156 10314.3149 6817.7510 95.5012 -67644.1787 -684.3453 0.0000 0.0000 21963.2962 -27301.4451 310.3744 -49264.7413 -27120.7851 310.1485 -15.7655 -7.6091 311699.0571 23.3469 22.7536 PRESSURE: 41153000 -21.803 -62.8304 -92.3079 -62.8304 -405.454 -227.717 -92.3079 -227.717 27.0826 GPRESSURE: 41153000 131.973 -18.6743 166.264 32.231 -510.878 -156.299 -34.3462 36.0575 70.6828 PRESSAVG: 41153000 51.9923 16.9901 -13.415 16.9901 -23.357 -60.2017 -13.415 -60.2017 37.0816 GPRESSAVG: 41153000 52.479 18.0884 -14.4039 17.6394 -24.8868 -61.9854 -15.8702 -60.6896 37.7706 TIMING: 41153000 CPU: 1961.88, 0.00855386/step Wall: 1961.88, 0.00855386/step, 21.0211 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41153000 1864.9871 10380.2533 6826.1056 94.1540 -67456.9317 -783.8897 0.0000 0.0000 21796.4272 -27278.8942 308.0163 -49075.3214 -27100.1604 309.2785 -133.3915 -102.7407 311254.5435 21.9056 21.7876 PRESSURE: 41153500 64.8253 36.3343 -78.2184 36.3343 542.692 -237.789 -78.2184 -237.789 187.981 GPRESSURE: 41153500 119.29 10.7858 17.3751 -68.935 673.753 -174.753 107.085 -288.037 64.4684 PRESSAVG: 41153500 11.2453 35.7595 -79.1722 35.7595 18.5652 -39.157 -79.1722 -39.157 5.69165 GPRESSAVG: 41153500 12.521 36.9356 -80.6833 33.5371 17.7113 -39.294 -75.6443 -36.9711 4.59872 TIMING: 41153500 CPU: 1966.18, 0.0085927/step Wall: 1966.18, 0.0085927/step, 21.1154 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41153500 1851.4901 10416.1591 6853.8779 91.4349 -67744.0021 -506.5036 0.0000 0.0000 22070.5916 -26966.9520 311.8907 -49037.5436 -26799.7044 311.5333 265.1664 285.8370 310733.6184 11.8341 11.6104 LDB: ============= START OF LOAD BALANCING ============== 1971.84 LDB: ============== END OF LOAD BALANCING =============== 1971.84 LDB: =============== DONE WITH MIGRATION ================ 1971.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1972.2 LDB: Largest compute 754 load 0.040202 is 13.2% of average load 0.304581 LDB: Average compute 0.010194 is 3.3% of average load 0.304581 LDB: TIME 1972.2 LOAD: AVG 0.304581 MAX 0.332669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1972.2 LOAD: AVG 0.304581 MAX 0.332669 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1972.21 LOAD: AVG 0.304581 MAX 0.321071 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1972.21 LDB: =============== DONE WITH MIGRATION ================ 1972.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41154000 -218.31 -243.231 -2.89345 -243.231 -528.732 316.747 -2.89345 316.747 -767.369 GPRESSURE: 41154000 -255.849 -484.748 -165.063 -238.881 -355.689 263.484 126.781 461.654 -874.426 PRESSAVG: 41154000 12.4727 66.85 -21.1604 66.85 41.6754 -29.9549 -21.1604 -29.9549 -3.24674 GPRESSAVG: 41154000 14.2621 68.0704 -19.9501 66.2989 39.6261 -31.2604 -23.0484 -29.7412 -3.35555 TIMING: 41154000 CPU: 1970.48, 0.00861155/step Wall: 1970.48, 0.00861155/step, 21.1605 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41154000 1901.2245 10358.9038 6872.4144 70.1255 -67771.8602 -667.5584 0.0000 0.0000 21930.8913 -27305.8590 309.9165 -49236.7504 -27136.7816 310.4936 -504.8037 -495.3213 311021.0924 16.9671 16.8442 PRESSURE: 41154500 -123.041 -64.0403 -128.119 -64.0403 -355.259 234.503 -128.119 234.503 -53.4173 GPRESSURE: 41154500 11.6281 -28.1147 -36.5613 129.897 -321.927 341.056 72.0511 332.675 -130.291 PRESSAVG: 41154500 34.5217 -5.5882 -5.84887 -5.5882 -20.6344 -22.2539 -5.84887 -22.2539 27.661 GPRESSAVG: 41154500 32.371 -4.42684 -6.32816 -2.26006 -18.8339 -22.5149 -4.51129 -23.1647 27.5556 TIMING: 41154500 CPU: 1974.73, 0.00848983/step Wall: 1974.73, 0.00848983/step, 20.8602 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41154500 1804.2662 10377.8441 6870.7618 86.7516 -67591.8693 -787.4652 0.0000 0.0000 21998.2862 -27241.4246 310.8689 -49239.7108 -27074.7457 310.0069 -177.2393 -146.8632 311158.5264 13.8494 13.6976 WRITING COORDINATES TO DCD FILE AT STEP 41155000 WRITING COORDINATES TO RESTART FILE AT STEP 41155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41155000 -357.757 -65.4338 -40.4613 -65.4338 -391.207 -289.686 -40.4613 -289.686 387.337 GPRESSURE: 41155000 -368.792 104.995 61.8496 -307.519 -219.465 -189.163 -0.185511 -237.649 306.559 PRESSAVG: 41155000 0.223254 76.7794 19.581 76.7794 -20.1993 2.35669 19.581 2.35669 3.13695 GPRESSAVG: 41155000 1.94076 76.3752 20.4493 75.0928 -22.1605 2.88527 19.1305 1.76655 3.79092 TIMING: 41155000 CPU: 1979.07, 0.00868829/step Wall: 1979.07, 0.00868828/step, 21.3466 hours remaining, 3760.609375 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: 41155000 1865.8239 10386.4069 6861.1452 84.6718 -67641.6389 -687.0479 0.0000 0.0000 21747.6716 -27382.9674 307.3273 -49130.6391 -27211.2920 309.6027 -120.5421 -93.8995 312713.2624 -5.6130 -5.4763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41155000 PRESSURE: 41155500 -142.543 169.915 -51.879 169.915 -132.263 -431.051 -51.879 -431.051 -1127.16 GPRESSURE: 41155500 -178.6 -47.5303 -199.508 124.057 -95.5334 -366.475 -68.0822 -456.298 -1054.29 PRESSAVG: 41155500 31.8899 7.51226 21.4062 7.51226 -11.8942 -68.9157 21.4062 -68.9157 -7.89575 GPRESSAVG: 41155500 32.4082 5.97764 21.2588 8.11223 -10.5223 -69.8512 23.373 -68.5746 -8.36206 TIMING: 41155500 CPU: 1983.36, 0.00857294/step Wall: 1983.36, 0.00857294/step, 21.062 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41155500 1877.5005 10282.6641 6900.4241 86.3955 -67880.9373 -652.6598 0.0000 0.0000 21828.2313 -27558.3816 308.4658 -49386.6129 -27382.1610 307.6479 -467.3209 -442.8089 310417.6577 4.0333 4.5079 LDB: ============= START OF LOAD BALANCING ============== 1985.6 LDB: ============== END OF LOAD BALANCING =============== 1985.6 LDB: =============== DONE WITH MIGRATION ================ 1985.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1985.94 LDB: Largest compute 3204 load 0.038123 is 12.7% of average load 0.299169 LDB: Average compute 0.010203 is 3.4% of average load 0.299169 LDB: TIME 1985.94 LOAD: AVG 0.299169 MAX 0.326078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1985.94 LOAD: AVG 0.299169 MAX 0.326078 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1985.95 LOAD: AVG 0.299169 MAX 0.315568 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1985.95 LDB: =============== DONE WITH MIGRATION ================ 1985.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41156000 -498.174 56.5945 -337.375 56.5945 401.817 376.628 -337.375 376.628 -53.0675 GPRESSURE: 41156000 -391.253 -108.826 -441.854 104.395 332.031 442.608 -334.989 490.055 79.0843 PRESSAVG: 41156000 19.3078 0.1728 3.2426 0.1728 -5.59126 -3.62019 3.2426 -3.62019 9.01455 GPRESSAVG: 41156000 19.5019 1.63381 3.29546 0.952294 -5.42366 -3.83407 2.7642 -3.49005 9.61655 TIMING: 41156000 CPU: 1987.63, 0.0085326/step Wall: 1987.63, 0.0085326/step, 20.9618 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41156000 1896.3700 10337.8825 6892.9354 77.8570 -67488.2879 -732.9412 0.0000 0.0000 21956.8408 -27059.3434 310.2832 -49016.1842 -26877.5462 310.2936 -49.8081 6.6208 311327.3030 7.5770 7.8983 PRESSURE: 41156500 296.978 569.094 -338.085 569.094 304.161 159.06 -338.085 159.06 298.331 GPRESSURE: 41156500 322.694 392.711 -211.474 319.737 227.357 222.281 -363.773 138.235 382.669 PRESSAVG: 41156500 37.563 14.396 13.8345 14.396 -36.3131 -64.488 13.8345 -64.488 23.9566 GPRESSAVG: 41156500 37.2487 15.146 13.2027 13.3281 -36.4319 -64.047 13.9405 -61.7189 24.8176 TIMING: 41156500 CPU: 1991.91, 0.00856366/step Wall: 1991.91, 0.00856366/step, 21.0369 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41156500 1864.0725 10431.4817 6831.7165 78.9089 -67679.9710 -603.9932 0.0000 0.0000 22019.0562 -27058.7285 311.1624 -49077.7847 -26889.6201 311.0031 299.8233 310.9068 310560.1456 8.4022 8.5448 PRESSURE: 41157000 -133.159 264.662 -208.438 264.662 105.693 -139.663 -208.438 -139.663 -189.82 GPRESSURE: 41157000 -250.636 254.215 -104.408 215.659 37.0437 -148.212 -311.443 8.72837 -25.7842 PRESSAVG: 41157000 85.9003 -39.8706 13.3284 -39.8706 -39.3963 23.1279 13.3284 23.1279 29.4349 GPRESSAVG: 41157000 85.271 -39.2693 13.6064 -39.0645 -41.098 24.0271 10.6755 22.7429 29.7888 TIMING: 41157000 CPU: 1996.19, 0.00856597/step Wall: 1996.19, 0.00856596/step, 21.0413 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41157000 1929.5559 10397.9312 6875.3923 85.4282 -67771.5192 -717.9744 0.0000 0.0000 21956.5579 -27244.6282 310.2792 -49201.1861 -27072.5874 310.8994 -72.4288 -79.7920 309109.5734 25.3129 24.6539 LDB: ============= START OF LOAD BALANCING ============== 1999.27 LDB: ============== END OF LOAD BALANCING =============== 1999.27 LDB: =============== DONE WITH MIGRATION ================ 1999.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1999.6 LDB: Largest compute 754 load 0.039982 is 13.4% of average load 0.297504 LDB: Average compute 0.010229 is 3.4% of average load 0.297504 LDB: TIME 1999.61 LOAD: AVG 0.297504 MAX 0.327174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 1999.61 LOAD: AVG 0.297504 MAX 0.327174 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 1999.61 LOAD: AVG 0.297504 MAX 0.313513 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 1999.62 LDB: =============== DONE WITH MIGRATION ================ 1999.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41157500 48.1488 -288.908 434.356 -288.908 121.347 171.135 434.356 171.135 -200.265 GPRESSURE: 41157500 176.434 -214.424 447.63 -247.252 22.7436 176.468 526.356 82.3169 -246.774 PRESSAVG: 41157500 51.8171 -65.3019 -30.8676 -65.3019 -25.4494 17.284 -30.8676 17.284 -2.14088 GPRESSAVG: 41157500 51.1104 -64.6957 -33.5582 -65.9712 -26.6152 19.6769 -30.3493 14.9672 -3.59876 TIMING: 41157500 CPU: 2000.47, 0.00856171/step Wall: 2000.47, 0.00856171/step, 21.0297 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41157500 1909.6116 10446.2915 6817.3786 71.9514 -67516.3808 -681.5953 0.0000 0.0000 21784.9976 -27167.7455 307.8548 -48952.7431 -27009.8476 310.4667 -10.2563 -15.8655 311004.9222 8.0756 6.9655 PRESSURE: 41158000 -332.505 -224.719 -228.443 -224.719 239.561 -194.287 -228.443 -194.287 -36.1022 GPRESSURE: 41158000 -374.449 -280.779 -94.9764 -392.476 279.176 -431.153 -239.116 -21.4596 -4.25845 PRESSAVG: 41158000 -16.8379 -10.4898 -12.7772 -10.4898 -28.2367 19.137 -12.7772 19.137 -3.93022 GPRESSAVG: 41158000 -18.5358 -10.6076 -10.0302 -12.7863 -28.021 17.1252 -11.909 20.7286 -3.93107 TIMING: 41158000 CPU: 2004.7, 0.00846529/step Wall: 2004.7, 0.00846529/step, 20.7917 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41158000 1840.3811 10440.1103 6863.9207 97.3995 -67974.0360 -530.5700 0.0000 0.0000 21787.3553 -27475.4391 307.8881 -49262.7945 -27301.2685 309.5626 -43.0153 -33.1773 309626.1221 -16.3349 -16.8293 PRESSURE: 41158500 232.738 50.0073 -14.8597 50.0073 -55.6982 182.521 -14.8597 182.521 -519.377 GPRESSURE: 41158500 158.478 82.685 22.5146 8.58869 -1.75582 409.632 -60.1242 171.265 -370.562 PRESSAVG: 41158500 64.9368 -38.8948 -74.5069 -38.8948 46.3483 44.905 -74.5069 44.905 26.3258 GPRESSAVG: 41158500 64.4468 -39.4947 -73.4429 -40.2537 46.2651 46.5014 -74.2498 43.8098 28.7101 TIMING: 41158500 CPU: 2008.95, 0.00848949/step Wall: 2008.95, 0.00848949/step, 20.85 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41158500 1910.7467 10312.1544 6871.0294 80.0726 -67705.0469 -694.1340 0.0000 0.0000 22166.2432 -27058.9346 313.2424 -49225.1777 -26888.1130 310.7526 -114.1125 -71.2801 310834.9939 45.8703 46.4740 LDB: ============= START OF LOAD BALANCING ============== 2012.87 LDB: ============== END OF LOAD BALANCING =============== 2012.87 LDB: =============== DONE WITH MIGRATION ================ 2012.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2013.21 LDB: Largest compute 754 load 0.037872 is 12.8% of average load 0.296644 LDB: Average compute 0.010198 is 3.4% of average load 0.296644 LDB: TIME 2013.21 LOAD: AVG 0.296644 MAX 0.323197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2013.21 LOAD: AVG 0.296644 MAX 0.323197 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2013.22 LOAD: AVG 0.296644 MAX 0.312883 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2013.22 LDB: =============== DONE WITH MIGRATION ================ 2013.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41159000 371.574 -14.9734 -172.938 -14.9734 409.874 -312.553 -172.938 -312.553 43.9851 GPRESSURE: 41159000 379.13 56.299 -205.759 -108.341 442.967 -254.249 158.636 -154.699 56.6324 PRESSAVG: 41159000 -17.8334 -0.753642 -24.3912 -0.753642 22.4698 6.9786 -24.3912 6.9786 4.75157 GPRESSAVG: 41159000 -15.6968 -1.82162 -24.3284 -3.14201 21.9348 6.12226 -24.3448 8.08408 5.84562 TIMING: 41159000 CPU: 2013.17, 0.00843771/step Wall: 2013.17, 0.00843771/step, 20.7216 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41159000 1843.3701 10353.2098 6848.6595 91.5081 -67680.6247 -589.0812 0.0000 0.0000 21954.3839 -27178.5744 310.2485 -49132.9583 -27008.7913 310.8696 275.1442 292.9097 310003.0235 3.1293 4.0279 PRESSURE: 41159500 535.147 -244.712 -132.598 -244.712 -39.4841 108.725 -132.598 108.725 180.557 GPRESSURE: 41159500 536.029 -139.916 -102.709 -203.176 -51.789 -11.1443 -67.868 121.018 197.508 PRESSAVG: 41159500 -9.34812 29.5177 -38.6621 29.5177 -20.5387 1.77571 -38.6621 1.77571 6.93509 GPRESSAVG: 41159500 -8.07088 29.5105 -37.7739 30.1476 -20.3247 3.08117 -38.2413 0.387527 5.06412 TIMING: 41159500 CPU: 2017.35, 0.00837229/step Wall: 2017.35, 0.00837229/step, 20.5598 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41159500 1794.5382 10411.2998 6820.8901 85.4475 -67421.8584 -751.5758 0.0000 0.0000 22216.8181 -26844.4405 313.9571 -49061.2586 -26657.3198 311.2903 225.4068 227.2494 310638.0875 -7.6506 -7.7772 WRITING COORDINATES TO DCD FILE AT STEP 41160000 WRITING COORDINATES TO RESTART FILE AT STEP 41160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41160000 -233.896 -144.538 194.045 -144.538 -194.912 -143.855 194.045 -143.855 206.444 GPRESSURE: 41160000 -149.231 23.7947 229.199 -121.375 2.21047 -268.844 204.119 -321.741 4.40927 PRESSAVG: 41160000 -7.11749 2.501 -14.8979 2.501 3.48221 -9.75424 -14.8979 -9.75424 14.7625 GPRESSAVG: 41160000 -6.21448 3.10423 -16.8766 -0.165501 3.49969 -10.3079 -16.9809 -11.0139 14.0114 TIMING: 41160000 CPU: 2021.59, 0.0084752/step Wall: 2021.59, 0.0084752/step, 20.8113 hours remaining, 3760.609375 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: 41160000 1887.6703 10425.4686 6850.4565 80.5724 -67607.0508 -582.6740 0.0000 0.0000 21990.4424 -26955.1146 310.7580 -48945.5570 -26796.5738 311.3077 -74.1213 -47.5371 311248.8013 3.7091 3.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41160000 LDB: ============= START OF LOAD BALANCING ============== 2026.36 LDB: ============== END OF LOAD BALANCING =============== 2026.36 LDB: =============== DONE WITH MIGRATION ================ 2026.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2026.7 LDB: Largest compute 754 load 0.039558 is 13.3% of average load 0.296385 LDB: Average compute 0.010213 is 3.4% of average load 0.296385 LDB: TIME 2026.7 LOAD: AVG 0.296385 MAX 0.32236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2026.71 LOAD: AVG 0.296385 MAX 0.32236 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2026.71 LOAD: AVG 0.296385 MAX 0.312545 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2026.71 LDB: =============== DONE WITH MIGRATION ================ 2026.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41160500 333.397 -99.3098 30.261 -99.3098 313.577 -286.132 30.261 -286.132 -340.323 GPRESSURE: 41160500 336.005 95.3712 45.9562 -177.648 269.663 -238.915 83.7671 -245.532 -264.211 PRESSAVG: 41160500 81.1853 -31.3951 26.0627 -31.3951 -59.7752 -30.099 26.0627 -30.099 10.6148 GPRESSAVG: 41160500 81.2413 -31.4011 23.6842 -29.4876 -61.5996 -30.3437 26.7288 -28.0019 10.3414 TIMING: 41160500 CPU: 2025.83, 0.00846728/step Wall: 2025.83, 0.00846729/step, 20.7907 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41160500 1814.3144 10389.8463 6922.1981 85.8185 -67794.1709 -590.2182 0.0000 0.0000 22111.1193 -27061.0924 312.4634 -49172.2117 -26893.0536 311.9453 102.2170 113.8194 310083.9370 10.6750 9.9944 PRESSURE: 41161000 151.287 136.153 -275.028 136.153 -14.4276 0.293315 -275.028 0.293315 188.511 GPRESSURE: 41161000 236.292 144.527 -277.31 -26.8592 70.675 224.369 -88.1042 -145.838 156.788 PRESSAVG: 41161000 54.5038 32.1011 14.7595 32.1011 34.3866 -47.665 14.7595 -47.665 13.6734 GPRESSAVG: 41161000 53.4872 32.9059 14.8022 31.501 34.0978 -47.303 14.4605 -49.0708 13.0521 TIMING: 41161000 CPU: 2030.01, 0.00837536/step Wall: 2030.01, 0.00837536/step, 20.5638 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41161000 1908.8041 10352.3462 6913.3441 77.5603 -67856.0799 -576.7885 0.0000 0.0000 22054.4989 -27126.3148 311.6633 -49180.8137 -26959.1123 311.7193 108.4569 154.5850 310526.5335 34.1880 33.5457 PRESSURE: 41161500 -174.533 -540.773 78.9156 -540.773 -111.422 141.275 78.9156 141.275 104.795 GPRESSURE: 41161500 -158.678 -286.654 52.6857 -717.496 -57.2471 191.625 -51.1281 -93.7373 53.1756 PRESSAVG: 41161500 -19.1617 -43.289 -61.9931 -43.289 33.7524 27.2695 -61.9931 27.2695 29.5017 GPRESSAVG: 41161500 -19.3297 -38.459 -62.9474 -43.2978 31.9835 25.6066 -59.7521 29.143 30.1534 TIMING: 41161500 CPU: 2034.22, 0.00841954/step Wall: 2034.22, 0.00841954/step, 20.6711 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41161500 1909.4754 10311.8866 6855.5314 82.2627 -67779.5487 -567.6548 0.0000 0.0000 22019.6880 -27168.3594 311.1713 -49188.0474 -26995.9119 310.6062 -60.3867 -54.2498 310752.9550 14.6975 14.2691 LDB: ============= START OF LOAD BALANCING ============== 2039.83 LDB: ============== END OF LOAD BALANCING =============== 2039.83 LDB: =============== DONE WITH MIGRATION ================ 2039.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2040.17 LDB: Largest compute 952 load 0.040802 is 13.7% of average load 0.296817 LDB: Average compute 0.010186 is 3.4% of average load 0.296817 LDB: TIME 2040.17 LOAD: AVG 0.296817 MAX 0.327492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2040.18 LOAD: AVG 0.296817 MAX 0.327492 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2040.18 LOAD: AVG 0.296817 MAX 0.312906 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2040.18 LDB: =============== DONE WITH MIGRATION ================ 2040.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41162000 127.238 153.099 -400.296 153.099 -93.184 244.611 -400.296 244.611 947.315 GPRESSURE: 41162000 208.664 151.468 -480.825 74.2002 -96.4883 116.951 -630.718 274.231 866.783 PRESSAVG: 41162000 -6.04405 -48.6272 -61.0723 -48.6272 -7.76497 -11.5005 -61.0723 -11.5005 -0.868732 GPRESSAVG: 41162000 -6.81227 -51.0032 -60.5516 -46.2699 -9.21348 -11.8105 -60.6234 -13.0492 -2.11725 TIMING: 41162000 CPU: 2038.45, 0.0084634/step Wall: 2038.45, 0.0084634/step, 20.7777 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41162000 1840.7225 10381.0177 6868.3758 82.3908 -68122.1774 -334.4223 0.0000 0.0000 21810.1691 -27473.9240 308.2105 -49284.0930 -27301.8334 310.2512 327.1232 326.3194 310600.1584 -4.8926 -6.0477 PRESSURE: 41162500 -95.5941 -68.0946 45.6298 -68.0946 -114.592 -115.302 45.6298 -115.302 418.178 GPRESSURE: 41162500 -46.9569 114.46 70.0093 -180.13 21.6513 -72.9741 55.0769 -21.5674 274.006 PRESSAVG: 41162500 61.8905 47.0125 43.5629 47.0125 -81.1198 5.62999 43.5629 5.62999 13.0461 GPRESSAVG: 41162500 61.3984 49.7848 45.6535 47.9418 -79.6449 6.14737 43.6186 4.5404 14.0493 TIMING: 41162500 CPU: 2042.63, 0.00836094/step Wall: 2042.63, 0.00836093/step, 20.5249 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41162500 1864.0363 10432.4743 6820.0740 83.8920 -67728.3948 -551.6127 0.0000 0.0000 21744.8611 -27334.6698 307.2876 -49079.5309 -27159.6507 308.5465 69.3307 82.9000 312633.3304 -2.0611 -1.3991 PRESSURE: 41163000 209.248 193.262 47.7512 193.262 -339.381 62.14 47.7512 62.14 -455.469 GPRESSURE: 41163000 208.626 56.3247 -144.977 32.9655 -201.59 -90.6378 109.656 45.6267 -596.533 PRESSAVG: 41163000 64.3469 19.9895 -0.323895 19.9895 -53.2894 -51.1415 -0.323895 -51.1415 6.58328 GPRESSAVG: 41163000 64.4704 19.8495 -1.80976 19.6607 -53.1895 -51.8518 -1.04381 -51.1061 7.20522 TIMING: 41163000 CPU: 2046.88, 0.0084914/step Wall: 2046.88, 0.0084914/step, 20.844 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41163000 1847.3662 10467.1371 6845.0719 86.0172 -67602.8460 -718.6433 0.0000 0.0000 21822.8809 -27253.0160 308.3901 -49075.8969 -27094.0977 310.0682 -195.2005 -196.4988 311228.9472 5.8803 6.1620 PRESSURE: 41163500 197.895 -25.299 -30.0146 -25.299 637.528 -482.781 -30.0146 -482.781 228.736 GPRESSURE: 41163500 292.898 45.1416 -195.243 256.505 574.157 -703.561 214.17 -241.313 238.402 PRESSAVG: 41163500 35.1797 -69.8391 2.22137 -69.8391 27.5104 1.18957 2.22137 1.18957 21.107 GPRESSAVG: 41163500 35.7253 -69.9575 2.53298 -68.8171 25.035 -0.547057 2.65085 1.81049 21.7417 TIMING: 41163500 CPU: 2051.1, 0.00844484/step Wall: 2051.1, 0.00844484/step, 20.7286 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41163500 1848.1112 10345.4549 6896.8925 89.0526 -67957.3743 -468.7163 0.0000 0.0000 21891.9379 -27354.6418 309.3660 -49246.5796 -27185.4035 308.9897 354.7200 368.4859 310234.3750 27.9324 27.5006 LDB: ============= START OF LOAD BALANCING ============== 2053.34 LDB: ============== END OF LOAD BALANCING =============== 2053.34 LDB: =============== DONE WITH MIGRATION ================ 2053.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2053.68 LDB: Largest compute 754 load 0.043382 is 14.6% of average load 0.296685 LDB: Average compute 0.010203 is 3.4% of average load 0.296685 LDB: TIME 2053.68 LOAD: AVG 0.296685 MAX 0.328384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2053.68 LOAD: AVG 0.296685 MAX 0.328384 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2053.69 LOAD: AVG 0.296685 MAX 0.31242 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2053.69 LDB: =============== DONE WITH MIGRATION ================ 2053.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41164000 163.878 -176.736 -545.173 -176.736 -214.085 -66.2766 -545.173 -66.2766 159.091 GPRESSURE: 41164000 80.3765 -203.065 -476.515 -106.69 -183.578 -158.148 -321.273 11.9634 211.679 PRESSAVG: 41164000 5.4584 -35.0127 22.9558 -35.0127 -10.991 4.62873 22.9558 4.62873 10.9734 GPRESSAVG: 41164000 4.67762 -35.4651 24.232 -35.7217 -9.20251 6.52951 21.6947 3.79165 9.8796 TIMING: 41164000 CPU: 2055.34, 0.00847701/step Wall: 2055.34, 0.00847701/step, 20.8063 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41164000 1893.4960 10380.8609 6889.2564 74.1194 -67926.4979 -496.2970 0.0000 0.0000 21886.8056 -27298.2565 309.2935 -49185.0621 -27130.8654 309.8639 36.2947 36.1590 310645.1666 1.8136 1.7849 PRESSURE: 41164500 148.416 -85.4353 339.314 -85.4353 -204.775 -12.3821 339.314 -12.3821 20.5283 GPRESSURE: 41164500 208.884 34.8846 319.369 7.05903 -303.222 27.6945 219.202 -25.183 126.351 PRESSAVG: 41164500 63.6387 -30.9792 4.73007 -30.9792 -63.2369 43.0328 4.73007 43.0328 5.63965 GPRESSAVG: 41164500 63.3844 -31.5425 5.21 -29.0945 -62.9303 43.2381 4.85211 43.4465 5.16146 TIMING: 41164500 CPU: 2059.56, 0.0084303/step Wall: 2059.56, 0.0084303/step, 20.6905 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41164500 1846.4904 10421.2763 6840.5751 77.7230 -67821.4667 -788.4598 0.0000 0.0000 22014.0626 -27409.7991 311.0918 -49423.8618 -27237.2025 309.9374 -11.9436 10.6712 309560.5818 2.0138 1.8718 WRITING COORDINATES TO DCD FILE AT STEP 41165000 WRITING COORDINATES TO RESTART FILE AT STEP 41165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41165000 224.6 131.569 -29.3686 131.569 -363.2 402.818 -29.3686 402.818 489.424 GPRESSURE: 41165000 235.769 304.004 -115.005 -46.5137 -249.35 392.23 107.281 434.446 432.393 PRESSAVG: 41165000 62.3139 -0.803395 40.7681 -0.803395 -42.6252 19.315 40.7681 19.315 27.918 GPRESSAVG: 41165000 61.2736 -3.24944 41.1924 -2.28707 -42.9349 19.7507 41.5676 19.5143 28.6265 TIMING: 41165000 CPU: 2063.81, 0.00850083/step Wall: 2063.81, 0.00850083/step, 20.8624 hours remaining, 3760.609375 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: 41165000 1845.5942 10516.7232 6843.1983 82.0218 -68054.4150 -304.6354 0.0000 0.0000 21893.0342 -27178.4787 309.3815 -49071.5129 -27002.8674 310.3412 116.9414 139.6041 309574.2874 15.8689 15.6551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41165000 LDB: ============= START OF LOAD BALANCING ============== 2066.9 LDB: ============== END OF LOAD BALANCING =============== 2066.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2066.9 LDB: ============= START OF LOAD BALANCING ============== 2067.24 LDB: Largest compute 754 load 0.038966 is 13.1% of average load 0.297631 LDB: Average compute 0.010239 is 3.4% of average load 0.297631 LDB: TIME 2067.25 LOAD: AVG 0.297631 MAX 0.328024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2067.25 LOAD: AVG 0.297631 MAX 0.328024 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2067.25 LOAD: AVG 0.297631 MAX 0.313928 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2067.26 LDB: =============== DONE WITH MIGRATION ================ 2067.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41165500 -423.866 220.216 -14.8597 220.216 -274.738 -87.5598 -14.8597 -87.5598 363.802 GPRESSURE: 41165500 -295.028 181.243 -14.843 229.916 -238.307 -149.786 61.4514 -199.171 322.692 PRESSAVG: 41165500 40.8371 44.6462 -11.2555 44.6462 -34.4215 7.35795 -11.2555 7.35795 7.33187 GPRESSAVG: 41165500 39.5852 46.6248 -12.8372 43.5593 -34.8007 6.58413 -8.54369 7.25363 7.83392 TIMING: 41165500 CPU: 2068.05, 0.0084824/step Wall: 2068.05, 0.0084824/step, 20.816 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41165500 1891.1942 10514.0583 6832.8872 72.4896 -67695.5197 -742.9901 0.0000 0.0000 21897.2303 -27230.6503 309.4408 -49127.8805 -27060.1978 311.0073 -111.6009 -70.2143 310574.3423 4.5825 4.2061 PRESSURE: 41166000 48.785 -603.565 2.06657 -603.565 -455.65 304.901 2.06657 304.901 -136.058 GPRESSURE: 41166000 94.8179 -551.566 41.6342 -698.493 -366.094 234.706 -203.808 223.306 -176.719 PRESSAVG: 41166000 26.96 -40.7315 19.2569 -40.7315 -30.5877 66.5128 19.2569 66.5128 -20.3208 GPRESSAVG: 41166000 26.5821 -39.3823 19.7617 -39.1176 -31.5048 66.0557 20.4831 66.5657 -21.4516 TIMING: 41166000 CPU: 2072.25, 0.00839955/step Wall: 2072.25, 0.00839955/step, 20.6116 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41166000 1868.6826 10376.8226 6922.4244 94.7780 -67898.0841 -531.1716 0.0000 0.0000 21985.0650 -27181.4829 310.6821 -49166.5480 -27012.1476 310.5215 -180.9744 -149.3315 311199.0558 -7.9828 -8.7914 PRESSURE: 41166500 373.63 300.967 -86.258 300.967 354.271 -195.225 -86.258 -195.225 -515.83 GPRESSURE: 41166500 368.686 184.976 -165.953 210.752 386.85 -84.5295 89.5915 -344.596 -478.704 PRESSAVG: 41166500 23.0784 6.16103 21.0507 6.16103 41.2263 -41.5988 21.0507 -41.5988 6.10035 GPRESSAVG: 41166500 22.5589 2.42759 20.9314 5.88635 40.6501 -42.0735 19.6258 -40.8833 5.93008 TIMING: 41166500 CPU: 2076.45, 0.00840018/step Wall: 2076.45, 0.00840018/step, 20.6119 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41166500 1842.2562 10285.9053 6917.0045 72.3690 -67638.2063 -803.6544 0.0000 0.0000 22004.1952 -27320.1306 310.9524 -49324.3258 -27134.3584 309.6341 70.6904 92.2777 310981.7833 23.4684 23.0463 LDB: ============= START OF LOAD BALANCING ============== 2080.37 LDB: ============== END OF LOAD BALANCING =============== 2080.37 LDB: =============== DONE WITH MIGRATION ================ 2080.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2080.71 LDB: Largest compute 754 load 0.041734 is 14.1% of average load 0.296868 LDB: Average compute 0.010222 is 3.4% of average load 0.296868 LDB: TIME 2080.71 LOAD: AVG 0.296868 MAX 0.325003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2080.72 LOAD: AVG 0.296868 MAX 0.325003 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2080.72 LOAD: AVG 0.296868 MAX 0.312994 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2080.72 LDB: =============== DONE WITH MIGRATION ================ 2080.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41167000 -257.916 -143.039 -228.969 -143.039 73.94 -194.113 -228.969 -194.113 -587.801 GPRESSURE: 41167000 -252.32 -77.3838 -310.493 -4.6087 21.1839 -86.27 -83.949 -314.613 -444.904 PRESSAVG: 41167000 -17.3507 3.94528 -14.1903 3.94528 3.16611 -75.032 -14.1903 -75.032 -8.96696 GPRESSAVG: 41167000 -17.6008 3.38652 -12.7121 4.9381 3.29473 -75.0902 -11.8411 -72.3653 -9.70212 TIMING: 41167000 CPU: 2080.66, 0.00842023/step Wall: 2080.66, 0.00842023/step, 20.66 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41167000 1896.0955 10400.1605 6860.6997 80.7796 -67601.7256 -876.3813 0.0000 0.0000 21925.1651 -27315.2066 309.8356 -49240.3716 -27154.5986 309.3370 -257.2590 -225.3468 311156.3534 -7.7172 -8.0027 PRESSURE: 41167500 112.37 109.264 -247.342 109.264 -526.027 -250.457 -247.342 -250.457 677.565 GPRESSURE: 41167500 177.28 173.443 -261.62 15.3935 -454.817 -424.378 -36.5683 -313.144 595.776 PRESSAVG: 41167500 51.9219 -32.3098 -24.9319 -32.3098 25.2524 -52.0865 -24.9319 -52.0865 7.05554 GPRESSAVG: 41167500 53.0633 -31.6095 -24.4182 -30.184 26.566 -51.5162 -25.7688 -52.9354 8.40732 TIMING: 41167500 CPU: 2084.86, 0.00839631/step Wall: 2084.86, 0.00839631/step, 20.6001 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41167500 1854.7339 10329.2596 6815.9599 71.6451 -67886.7979 -633.3858 0.0000 0.0000 21985.3445 -27463.2406 310.6860 -49448.5852 -27290.4434 310.2763 87.9695 106.0797 310570.6358 28.0766 29.3456 PRESSURE: 41168000 -218.381 -27.2797 210.759 -27.2797 648.68 98.8786 210.759 98.8786 -245.136 GPRESSURE: 41168000 -219.127 -129.907 225.839 67.417 534.649 172.563 134.612 150.529 -41.367 PRESSAVG: 41168000 13.7304 -51.5939 22.5469 -51.5939 10.1798 -75.8292 22.5469 -75.8292 -4.94425 GPRESSAVG: 41168000 13.8972 -53.7288 22.5262 -51.2579 11.2288 -78.5686 21.8133 -75.7065 -3.13336 TIMING: 41168000 CPU: 2089.04, 0.008368/step Wall: 2089.04, 0.008368/step, 20.5295 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41168000 1883.3696 10255.2864 6828.5049 86.4082 -67595.3913 -767.1701 0.0000 0.0000 22094.7146 -27214.2777 312.2316 -49308.9923 -27035.4206 309.9545 61.7210 91.3852 310710.8895 6.3220 7.3309 LDB: ============= START OF LOAD BALANCING ============== 2093.77 LDB: ============== END OF LOAD BALANCING =============== 2093.77 LDB: =============== DONE WITH MIGRATION ================ 2093.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2094.1 LDB: Largest compute 754 load 0.040469 is 13.7% of average load 0.295729 LDB: Average compute 0.010184 is 3.4% of average load 0.295729 LDB: TIME 2094.1 LOAD: AVG 0.295729 MAX 0.319259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2094.11 LOAD: AVG 0.295729 MAX 0.319259 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2094.11 LOAD: AVG 0.295729 MAX 0.311823 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2094.11 LDB: =============== DONE WITH MIGRATION ================ 2094.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41168500 292.158 -444.112 396.574 -444.112 267.917 -221.492 396.574 -221.492 791.667 GPRESSURE: 41168500 380.315 -408.399 498.835 -361.104 370.353 -240.841 307.188 -129.93 720.433 PRESSAVG: 41168500 5.08715 -2.23435 -35.3746 -2.23435 -25.3625 37.8797 -35.3746 37.8797 -13.8174 GPRESSAVG: 41168500 4.9188 -1.70201 -35.0562 -3.35343 -28.431 38.9337 -36.8233 35.9705 -14.2074 TIMING: 41168500 CPU: 2093.22, 0.0083527/step Wall: 2093.22, 0.0083527/step, 20.4908 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41168500 1814.7560 10314.6563 6860.1728 87.7742 -67686.7247 -682.8775 0.0000 0.0000 22204.6313 -27087.6116 313.7849 -49292.2430 -26916.5739 311.9059 450.5805 490.3674 311828.5484 -11.3642 -12.5732 PRESSURE: 41169000 566.46 1.63337 -197.795 1.63337 326.159 -34.6139 -197.795 -34.6139 127.081 GPRESSURE: 41169000 604.127 -104.481 -243.179 -251.266 403.224 -131.046 126.983 -75.8776 10.3889 PRESSAVG: 41169000 -94.7317 -44.4212 -5.10406 -44.4212 15.6009 -9.96434 -5.10406 -9.96434 -11.5092 GPRESSAVG: 41169000 -93.4933 -43.722 -4.6998 -44.6632 14.086 -10.5115 -4.65625 -10.1167 -11.3944 TIMING: 41169000 CPU: 2097.38, 0.00833152/step Wall: 2097.38, 0.00833152/step, 20.4377 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41169000 1859.9915 10460.1403 6932.6683 77.3535 -67808.9660 -544.8074 0.0000 0.0000 22072.8095 -26950.8103 311.9220 -49023.6198 -26772.4694 311.1137 339.9000 339.2466 310773.7149 -30.2133 -30.2672 PRESSURE: 41169500 341.42 250.688 -237.838 250.688 845.792 157.234 -237.838 157.234 400.198 GPRESSURE: 41169500 520.848 131.845 -111.584 229.84 747.903 182.262 -206.518 267.613 441.359 PRESSAVG: 41169500 -10.6158 19.1068 53.4229 19.1068 21.6269 3.8596 53.4229 3.8596 21.745 GPRESSAVG: 41169500 -10.5756 19.2608 52.1641 16.872 21.5866 4.63291 51.7192 5.40412 21.9666 TIMING: 41169500 CPU: 2101.57, 0.00837124/step Wall: 2101.57, 0.00837124/step, 20.5339 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41169500 1882.0512 10397.2932 6932.7487 74.7529 -67889.2683 -465.7740 0.0000 0.0000 22116.5712 -26951.6251 312.5404 -49068.1963 -26777.2323 311.9324 529.1368 570.0368 309067.0678 10.9187 10.9925 LDB: ============= START OF LOAD BALANCING ============== 2107.14 LDB: ============== END OF LOAD BALANCING =============== 2107.14 LDB: =============== DONE WITH MIGRATION ================ 2107.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2107.47 LDB: Largest compute 788 load 0.037035 is 12.5% of average load 0.296471 LDB: Average compute 0.010200 is 3.4% of average load 0.296471 LDB: TIME 2107.48 LOAD: AVG 0.296471 MAX 0.32248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2107.48 LOAD: AVG 0.296471 MAX 0.32248 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2107.48 LOAD: AVG 0.296471 MAX 0.3122 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2107.48 LDB: =============== DONE WITH MIGRATION ================ 2107.48 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41170000 WRITING COORDINATES TO RESTART FILE AT STEP 41170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41170000 -192.483 229.693 292.969 229.693 442.335 70.8907 292.969 70.8907 278.32 GPRESSURE: 41170000 -136.105 234.427 205.982 240.154 362.912 93.3057 447.287 69.7944 377.594 PRESSAVG: 41170000 -15.6197 48.4132 -11.2209 48.4132 24.3899 4.28479 -11.2209 4.28479 27.8018 GPRESSAVG: 41170000 -16.0956 47.2626 -10.1051 49.0341 24.2344 5.16798 -10.5623 4.15545 28.343 TIMING: 41170000 CPU: 2105.76, 0.00839375/step Wall: 2105.76, 0.00839375/step, 20.588 hours remaining, 3760.609375 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: 41170000 1905.2943 10383.5403 6895.3713 78.6400 -67770.5965 -641.4797 0.0000 0.0000 22116.4180 -27032.8122 312.5383 -49149.2303 -26862.6134 312.0586 176.0571 201.4672 309885.3126 12.1906 12.1606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41170000 PRESSURE: 41170500 454.018 -118.489 -510.877 -118.489 -170.915 276.903 -510.877 276.903 -327.596 GPRESSURE: 41170500 356.816 -245.46 -339.429 -102.987 -23.7814 138.977 -422.487 216.469 -334.732 PRESSAVG: 41170500 -5.85157 65.7861 53.4806 65.7861 -35.4685 -52.74 53.4806 -52.74 -10.9596 GPRESSAVG: 41170500 -3.09393 63.6728 51.6979 66.4513 -35.5692 -54.1068 51.6878 -51.1241 -10.7055 TIMING: 41170500 CPU: 2109.96, 0.00839204/step Wall: 2109.96, 0.00839204/step, 20.5826 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41170500 1823.4554 10373.7595 6868.9452 77.6292 -67781.9990 -663.9578 0.0000 0.0000 21990.4738 -27311.6937 310.7585 -49302.1676 -27137.6212 311.4575 -14.8308 -0.5658 310187.8162 -17.4266 -16.4562 PRESSURE: 41171000 -474.401 194.207 93.7508 194.207 498.729 -206.036 93.7508 -206.036 309.427 GPRESSURE: 41171000 -305.7 129.844 190.394 148.632 435.1 -366.893 163.367 -143.921 306.843 PRESSAVG: 41171000 -41.4613 23.2059 0.933749 23.2059 6.36727 -15.8972 0.933749 -15.8972 -4.74243 GPRESSAVG: 41171000 -41.5599 23.2445 1.0452 24.338 6.06579 -17.0321 1.64392 -14.989 -4.85842 TIMING: 41171000 CPU: 2114.12, 0.00832579/step Wall: 2114.12, 0.00832579/step, 20.419 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41171000 1881.6948 10166.9347 6797.5789 82.5778 -67706.2696 -609.5189 0.0000 0.0000 22031.3705 -27355.6317 311.3364 -49387.0022 -27174.7252 309.8269 111.2516 145.4140 311294.2122 -13.2788 -13.4509 PRESSURE: 41171500 -330.723 -71.4312 -71.553 -71.4312 -295.499 -124.32 -71.553 -124.32 429.476 GPRESSURE: 41171500 -400.742 -158.099 -46.743 -124.223 -119.345 -27.2789 -75.9288 -28.8915 332.804 PRESSAVG: 41171500 18.2099 60.3601 44.4578 60.3601 -9.01331 -13.9818 44.4578 -13.9818 -1.5663 GPRESSAVG: 41171500 15.9672 59.6326 46.7213 58.1994 -8.64243 -14.5781 45.1998 -15.7222 -0.786288 TIMING: 41171500 CPU: 2118.3, 0.0083553/step Wall: 2118.3, 0.0083553/step, 20.4902 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41171500 1903.1224 10371.2838 6882.8969 84.4817 -67816.0289 -575.3755 0.0000 0.0000 21840.8965 -27308.7230 308.6447 -49149.6196 -27141.5129 310.3257 -65.5822 -62.4275 310169.3077 2.5434 2.1795 LDB: ============= START OF LOAD BALANCING ============== 2120.54 LDB: ============== END OF LOAD BALANCING =============== 2120.54 LDB: =============== DONE WITH MIGRATION ================ 2120.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2120.87 LDB: Largest compute 2940 load 0.039491 is 13.3% of average load 0.296492 LDB: Average compute 0.010207 is 3.4% of average load 0.296492 LDB: TIME 2120.87 LOAD: AVG 0.296492 MAX 0.323344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2120.88 LOAD: AVG 0.296492 MAX 0.323344 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2120.88 LOAD: AVG 0.296492 MAX 0.312151 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2120.88 LDB: =============== DONE WITH MIGRATION ================ 2120.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41172000 -738.351 -221.784 235.851 -221.784 639.373 131.46 235.851 131.46 473.325 GPRESSURE: 41172000 -842.463 -47.9617 356.18 -99.1535 671.923 -63.9425 393.367 100.621 592.792 PRESSAVG: 41172000 47.8995 -12.0276 7.82978 -12.0276 -3.60884 36.0465 7.82978 36.0465 -16.5524 GPRESSAVG: 41172000 48.2863 -11.7339 9.75123 -10.9524 -3.67596 34.7044 6.92917 39.6987 -15.969 TIMING: 41172000 CPU: 2122.49, 0.0083867/step Wall: 2122.49, 0.0083867/step, 20.5661 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41172000 1865.0085 10387.5327 6830.6184 73.2234 -67714.6727 -653.9267 0.0000 0.0000 21914.1510 -27298.0655 309.6799 -49212.2165 -27129.6790 309.8386 124.7825 140.7507 310722.4065 9.2461 9.5471 PRESSURE: 41172500 659.634 80.1396 -176.45 80.1396 -348.313 494.486 -176.45 494.486 288.014 GPRESSURE: 41172500 682.962 127.182 -266.811 -11.0492 -294.459 594.294 -228.732 506.348 248.824 PRESSAVG: 41172500 -19.769 14.0979 7.84307 14.0979 -9.60668 21.8857 7.84307 21.8857 19.121 GPRESSAVG: 41172500 -19.2852 17.0984 5.83666 14.0998 -7.82632 22.6798 9.09834 20.6236 18.6631 TIMING: 41172500 CPU: 2126.67, 0.00835968/step Wall: 2126.67, 0.00835968/step, 20.4986 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41172500 1871.5351 10376.6138 6851.4950 81.5635 -67620.6963 -589.9963 0.0000 0.0000 21899.6970 -27129.7881 309.4757 -49029.4851 -26951.6639 310.7349 199.7784 212.4424 311151.6182 -3.4182 -2.8162 PRESSURE: 41173000 377.457 135.053 68.6776 135.053 563.497 250.504 68.6776 250.504 458.026 GPRESSURE: 41173000 450.766 258.902 -0.264515 118.401 483.732 176.064 14.7122 291.27 531.546 PRESSAVG: 41173000 32.5203 34.7581 -41.4711 34.7581 -40.1955 72.2116 -41.4711 72.2116 17.8552 GPRESSAVG: 41173000 33.1106 33.9553 -40.9009 36.4596 -39.5062 71.2656 -42.9853 70.6574 16.9391 TIMING: 41173000 CPU: 2130.86, 0.00837083/step Wall: 2130.86, 0.00837083/step, 20.5248 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41173000 1920.0694 10324.1956 6829.3840 91.6168 -67739.4450 -530.3964 0.0000 0.0000 22005.2307 -27099.3449 310.9670 -49104.5756 -26928.2269 309.8599 466.3269 488.6814 311309.9732 3.3933 3.5145 LDB: ============= START OF LOAD BALANCING ============== 2133.92 LDB: ============== END OF LOAD BALANCING =============== 2133.92 LDB: =============== DONE WITH MIGRATION ================ 2133.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2134.26 LDB: Largest compute 754 load 0.040674 is 13.7% of average load 0.297202 LDB: Average compute 0.010182 is 3.4% of average load 0.297202 LDB: TIME 2134.26 LOAD: AVG 0.297202 MAX 0.319683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2134.26 LOAD: AVG 0.297202 MAX 0.319683 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2134.26 LOAD: AVG 0.297202 MAX 0.313493 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2134.27 LDB: =============== DONE WITH MIGRATION ================ 2134.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41173500 -15.6806 93.567 -47.4925 93.567 -521.615 -96.9447 -47.4925 -96.9447 -126.062 GPRESSURE: 41173500 9.6185 130.894 76.78 140.918 -508.46 -54.4216 -27.6607 -198.642 -101.076 PRESSAVG: 41173500 29.307 60.6986 -64.024 60.6986 46.2849 15.5724 -64.024 15.5724 4.20217 GPRESSAVG: 41173500 29.4844 59.67 -64.7435 59.5715 46.2874 17.1302 -63.002 16.5834 4.83321 TIMING: 41173500 CPU: 2135.04, 0.00836191/step Wall: 2135.04, 0.0083619/step, 20.5018 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41173500 1872.6645 10347.5931 6818.1606 80.4999 -67655.2872 -556.3724 0.0000 0.0000 21801.0631 -27291.6784 308.0818 -49092.7415 -27112.5528 310.4318 -221.1192 -199.9725 312354.5542 26.5980 26.8684 PRESSURE: 41174000 -103.267 -14.4472 246.542 -14.4472 -863.623 265.602 246.542 265.602 -106.523 GPRESSURE: 41174000 -49.6686 -69.2917 14.9066 198.796 -800.765 333.291 407.943 91.5778 -227.886 PRESSAVG: 41174000 11.7491 31.1847 -57.2269 31.1847 33.4472 74.3999 -57.2269 74.3999 -6.87608 GPRESSAVG: 41174000 13.5624 33.2519 -55.6581 30.7459 32.5621 73.4468 -58.334 75.0996 -6.50776 TIMING: 41174000 CPU: 2139.23, 0.00836906/step Wall: 2139.23, 0.00836906/step, 20.5182 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41174000 1835.1950 10318.3258 6901.6396 81.4581 -67823.3705 -676.8455 0.0000 0.0000 22209.0167 -27154.5808 313.8468 -49363.5975 -26983.7502 310.1489 -357.8043 -359.4399 311121.6323 12.7734 13.2056 PRESSURE: 41174500 192.733 -438.894 444.045 -438.894 -414.57 -219.35 444.045 -219.35 -201.845 GPRESSURE: 41174500 10.1899 -343.935 490.762 -409.914 -196.468 -155.6 345.573 -12.6766 -163.148 PRESSAVG: 41174500 -29.0445 1.17855 34.0123 1.17855 30.0726 59.367 34.0123 59.367 9.30776 GPRESSAVG: 41174500 -30.503 1.19489 34.1708 -1.52673 30.356 62.139 34.8458 61.2519 9.77875 TIMING: 41174500 CPU: 2143.44, 0.0084351/step Wall: 2143.44, 0.0084351/step, 20.6789 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41174500 1784.7438 10343.8561 6864.1104 86.7402 -67736.0134 -658.8279 0.0000 0.0000 21966.4173 -27348.9734 310.4185 -49315.3908 -27180.5809 309.6993 -141.2277 -116.4752 311369.8468 3.4453 3.2106 LDB: ============= START OF LOAD BALANCING ============== 2147.37 LDB: ============== END OF LOAD BALANCING =============== 2147.37 LDB: =============== DONE WITH MIGRATION ================ 2147.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2147.71 LDB: Largest compute 754 load 0.039128 is 13.2% of average load 0.296160 LDB: Average compute 0.010188 is 3.4% of average load 0.296160 LDB: TIME 2147.71 LOAD: AVG 0.29616 MAX 0.317074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2147.71 LOAD: AVG 0.29616 MAX 0.317074 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2147.71 LOAD: AVG 0.29616 MAX 0.312123 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2147.72 LDB: =============== DONE WITH MIGRATION ================ 2147.72 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41175000 WRITING COORDINATES TO RESTART FILE AT STEP 41175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41175000 130.934 104.46 -308.892 104.46 -184.539 -462.565 -308.892 -462.565 130.8 GPRESSURE: 41175000 212.749 258.564 -247.441 47.4334 -290.313 -135.752 -313.773 -303.425 129.854 PRESSAVG: 41175000 -6.00064 42.5652 -47.615 42.5652 -13.0562 -4.27333 -47.615 -4.27333 25.3425 GPRESSAVG: 41175000 -5.938 42.0402 -46.9868 41.5448 -14.4905 -3.25738 -47.9845 -2.21972 23.5122 TIMING: 41175000 CPU: 2147.69, 0.0084902/step Wall: 2147.69, 0.0084902/step, 20.8128 hours remaining, 3760.609375 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: 41175000 1869.5455 10377.6555 6830.2676 75.5726 -67351.5469 -691.8935 0.0000 0.0000 22004.2542 -26886.1451 310.9532 -48890.3994 -26716.7084 310.2027 25.7318 17.4301 312239.2499 2.0952 1.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41175000 PRESSURE: 41175500 217.436 -231.051 24.6362 -231.051 830.374 -104.535 24.6362 -104.535 143.61 GPRESSURE: 41175500 411.852 -340.525 61.683 -14.4693 612.826 -124.021 -115.802 -56.3754 243.742 PRESSAVG: 41175500 -31.295 42.8813 -7.37313 42.8813 -13.0649 2.28796 -7.37313 2.28796 20.6899 GPRESSAVG: 41175500 -31.24 44.2349 -6.87851 42.2372 -12.4138 -0.570179 -9.10712 2.53594 20.9846 TIMING: 41175500 CPU: 2151.96, 0.00854811/step Wall: 2151.96, 0.00854811/step, 20.9536 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41175500 1846.1684 10388.3331 6878.5298 79.6015 -67667.6071 -666.3124 0.0000 0.0000 21939.9115 -27201.3754 310.0440 -49141.2869 -27029.1405 310.5395 397.1399 422.8065 311034.3195 -7.8900 -7.5564 PRESSURE: 41176000 -168.461 -158.515 -98.065 -158.515 -870.72 51.1513 -98.065 51.1513 217.276 GPRESSURE: 41176000 -183.818 -115.685 -282.012 -131.844 -809.775 123.451 -216.325 94.1372 218.941 PRESSAVG: 41176000 -22.9257 9.92521 14.2522 9.92521 0.433247 -2.61224 14.2522 -2.61224 1.96818 GPRESSAVG: 41176000 -22.9616 9.94291 14.4837 9.53923 2.2022 -0.0412952 13.5715 -2.93366 2.9338 TIMING: 41176000 CPU: 2156.16, 0.00839692/step Wall: 2156.16, 0.00839692/step, 20.5818 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41176000 1945.9906 10329.7690 6817.8544 77.2097 -67546.1695 -747.8936 0.0000 0.0000 21976.4155 -27146.8239 310.5598 -49123.2394 -26972.0079 310.2921 -273.9685 -258.2171 310423.2138 -6.8414 -5.9419 LDB: ============= START OF LOAD BALANCING ============== 2160.92 LDB: ============== END OF LOAD BALANCING =============== 2160.92 LDB: =============== DONE WITH MIGRATION ================ 2160.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2161.26 LDB: Largest compute 754 load 0.040492 is 13.6% of average load 0.297390 LDB: Average compute 0.010231 is 3.4% of average load 0.297390 LDB: TIME 2161.26 LOAD: AVG 0.29739 MAX 0.322994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2161.26 LOAD: AVG 0.29739 MAX 0.322994 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2161.26 LOAD: AVG 0.29739 MAX 0.313627 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2161.27 LDB: =============== DONE WITH MIGRATION ================ 2161.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41176500 -386.687 -165.976 72.71 -165.976 22.1692 255.888 72.71 255.888 -63.5595 GPRESSURE: 41176500 -408.505 -219.34 -22.2838 -332.109 -13.0172 361.495 -94.0412 130.3 46.8075 PRESSAVG: 41176500 -19.7031 17.8498 30.4125 17.8498 29.2782 -39.8798 30.4125 -39.8798 -0.607445 GPRESSAVG: 41176500 -20.6234 19.5336 30.1333 16.2583 28.7036 -39.2369 30.9047 -39.5595 -0.296668 TIMING: 41176500 CPU: 2160.37, 0.00842192/step Wall: 2160.37, 0.00842192/step, 20.6419 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41176500 1888.3667 10240.1812 6877.4684 80.3784 -67857.5323 -603.2970 0.0000 0.0000 21863.3043 -27511.1304 308.9614 -49374.4347 -27341.7885 309.2877 -142.6926 -124.9050 310909.4813 2.9892 2.5945 PRESSURE: 41177000 31.2939 3.0024 131.913 3.0024 341.023 134.049 131.913 134.049 -346.185 GPRESSURE: 41177000 57.5136 38.4169 -17.542 76.5217 323.415 284.941 -11.417 116.129 -279.966 PRESSAVG: 41177000 36.8134 37.9977 43.7485 37.9977 28.5229 45.4465 43.7485 45.4465 10.6435 GPRESSAVG: 41177000 34.6202 36.8823 43.4544 38.7324 28.2744 45.5972 43.1151 46.6993 11.5631 TIMING: 41177000 CPU: 2164.56, 0.00836693/step Wall: 2164.56, 0.00836693/step, 20.5059 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41177000 1847.4484 10451.2985 6812.6814 80.5850 -67759.7815 -683.1857 0.0000 0.0000 21785.9250 -27465.0289 307.8679 -49250.9539 -27299.5262 308.8237 8.7109 33.6540 311109.5921 25.3266 24.8192 PRESSURE: 41177500 -870.554 -354.962 0.535299 -354.962 -139.179 -37.7402 0.535299 -37.7402 -181.03 GPRESSURE: 41177500 -713.239 -93.2749 -34.3399 -374.638 -89.5701 -50.4527 151.627 -117.605 -394.873 PRESSAVG: 41177500 -56.4354 -7.87188 46.5515 -7.87188 17.6019 -15.6583 46.5515 -15.6583 -1.8347 GPRESSAVG: 41177500 -56.324 -7.78676 45.9928 -8.88466 16.6729 -16.3257 45.4836 -16.6166 -0.170628 TIMING: 41177500 CPU: 2168.8, 0.008496/step Wall: 2168.8, 0.008496/step, 20.8211 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41177500 1845.7302 10332.7699 6847.2631 73.8896 -67545.7047 -743.3063 0.0000 0.0000 21985.3229 -27204.0354 310.6857 -49189.3583 -27016.7401 309.8455 -396.9211 -399.2272 312009.4980 -13.5560 -13.2739 LDB: ============= START OF LOAD BALANCING ============== 2174.43 LDB: ============== END OF LOAD BALANCING =============== 2174.43 LDB: =============== DONE WITH MIGRATION ================ 2174.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2174.79 LDB: Largest compute 754 load 0.040588 is 13.4% of average load 0.302331 LDB: Average compute 0.010213 is 3.4% of average load 0.302331 LDB: TIME 2174.79 LOAD: AVG 0.302331 MAX 0.331433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2174.79 LOAD: AVG 0.302331 MAX 0.331433 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2174.79 LOAD: AVG 0.302331 MAX 0.318873 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2174.8 LDB: =============== DONE WITH MIGRATION ================ 2174.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41178000 -300.101 97.419 476.354 97.419 359.808 -27.114 476.354 -27.114 49.8943 GPRESSURE: 41178000 -337.362 236.517 292.697 -75.2351 485.667 8.15531 469.733 84.1734 8.03521 PRESSAVG: 41178000 -21.4146 -15.4546 35.0133 -15.4546 -7.24563 -9.34455 35.0133 -9.34455 28.1545 GPRESSAVG: 41178000 -20.3264 -16.3915 38.6317 -15.0986 -6.63958 -10.2306 33.6833 -11.8649 27.9745 TIMING: 41178000 CPU: 2173.07, 0.00853327/step Wall: 2173.07, 0.00853327/step, 20.9113 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41178000 1911.3097 10290.1854 6881.7535 83.5350 -67923.4023 -441.9192 0.0000 0.0000 22205.9316 -26992.6063 313.8032 -49198.5379 -26821.6676 311.2192 36.5338 52.1132 310934.3852 -0.1686 0.3361 PRESSURE: 41178500 69.9939 48.2414 54.761 48.2414 -266.122 4.54051 54.761 4.54051 -276.171 GPRESSURE: 41178500 94.0619 -75.5114 -29.1267 37.1916 -278.625 -8.48331 102.29 136.946 -235.393 PRESSAVG: 41178500 -8.23265 8.40321 5.43695 8.40321 20.617 -21.327 5.43695 -21.327 11.0052 GPRESSAVG: 41178500 -8.71684 10.2179 4.82886 8.49062 21.4273 -23.7441 5.72786 -20.6495 11.3527 TIMING: 41178500 CPU: 2177.33, 0.00851902/step Wall: 2177.33, 0.00851902/step, 20.8752 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41178500 1875.4511 10428.7676 6857.6097 75.9260 -67980.6634 -584.3876 0.0000 0.0000 21926.8478 -27400.4487 309.8594 -49327.2965 -27227.0222 310.8541 -157.4331 -139.9856 310530.7259 7.7965 8.0211 PRESSURE: 41179000 -135.306 -183.728 -75.4275 -183.728 -454.657 -11.3166 -75.4275 -11.3166 403.156 GPRESSURE: 41179000 -83.8834 -132.273 -126.142 -33.1757 -339.086 153.492 -95.8485 38.9819 343.544 PRESSAVG: 41179000 -7.95011 111.544 -20.1689 111.544 26.1057 -4.60271 -20.1689 -4.60271 -42.3486 GPRESSAVG: 41179000 -6.8733 111.062 -19.5491 110.064 25.5521 -4.75302 -19.8241 -4.98269 -43.2623 TIMING: 41179000 CPU: 2181.61, 0.00856703/step Wall: 2181.61, 0.00856703/step, 20.9916 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41179000 1869.1301 10428.1565 6872.9065 89.0401 -67697.4874 -687.2801 0.0000 0.0000 21984.2441 -27141.2902 310.6705 -49125.5344 -26969.2461 310.5449 -62.2691 -26.4752 310334.7181 -8.0644 -8.1945 PRESSURE: 41179500 613.084 426.645 -50.4235 426.645 705.289 -26.1711 -50.4235 -26.1711 -20.3624 GPRESSURE: 41179500 461.669 276.861 -151.067 304.761 745.966 32.7593 57.9857 -82.1671 170.032 PRESSAVG: 41179500 27.818 56.0062 -43.8226 56.0062 -12.0512 2.41667 -43.8226 2.41667 11.7866 GPRESSAVG: 41179500 27.6071 57.8602 -45.5492 55.9687 -11.792 4.89956 -42.8294 1.96008 12.5189 TIMING: 41179500 CPU: 2185.93, 0.00863403/step Wall: 2185.93, 0.00863403/step, 21.1546 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41179500 1886.9127 10266.1125 6839.6317 73.6525 -67873.5077 -468.6366 0.0000 0.0000 21828.3512 -27447.4836 308.4675 -49275.8348 -27287.2970 310.4821 432.6700 459.2221 309727.2322 9.1845 9.4447 LDB: ============= START OF LOAD BALANCING ============== 2188.16 LDB: ============== END OF LOAD BALANCING =============== 2188.16 LDB: =============== DONE WITH MIGRATION ================ 2188.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2188.51 LDB: Largest compute 134 load 0.041515 is 14.0% of average load 0.297462 LDB: Average compute 0.010241 is 3.4% of average load 0.297462 LDB: TIME 2188.51 LOAD: AVG 0.297462 MAX 0.325563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2188.51 LOAD: AVG 0.297462 MAX 0.325563 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2188.52 LOAD: AVG 0.297462 MAX 0.313632 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2188.52 LDB: =============== DONE WITH MIGRATION ================ 2188.52 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41180000 WRITING COORDINATES TO RESTART FILE AT STEP 41180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41180000 -65.4775 -491.8 96.6067 -491.8 204.751 -100.729 96.6067 -100.729 -222.021 GPRESSURE: 41180000 107.39 -423.432 210.884 -305.545 108.439 -87.5706 94.6483 -83.1398 -281.554 PRESSAVG: 41180000 -5.80136 56.1118 -4.35978 56.1118 21.7344 83.5848 -4.35978 83.5848 -12.1903 GPRESSAVG: 41180000 -4.87377 51.9262 -5.88055 57.2835 22.8759 82.2883 -4.87039 82.8788 -11.9903 TIMING: 41180000 CPU: 2190.17, 0.00848318/step Wall: 2190.17, 0.00848317/step, 20.7838 hours remaining, 3760.609375 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: 41180000 1868.0309 10350.6838 6805.3985 93.4448 -67530.0498 -950.8095 0.0000 0.0000 21990.1801 -27373.1212 310.7543 -49363.3013 -27201.8537 309.1904 -27.5825 -21.9081 310632.0295 1.2476 2.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41180000 PRESSURE: 41180500 -39.9745 -321.813 -165.185 -321.813 -267.667 -320.81 -165.185 -320.81 473.212 GPRESSURE: 41180500 15.0235 -74.306 -262.767 -184.405 -190.288 -415.567 -165.634 10.9037 422.04 PRESSAVG: 41180500 -21.184 32.9809 -104.361 32.9809 42.0886 15.3472 -104.361 15.3472 -23.2445 GPRESSAVG: 41180500 -20.929 34.5431 -104.52 33.4488 41.8926 13.4648 -103.542 15.4648 -24.2089 TIMING: 41180500 CPU: 2194.43, 0.00852494/step Wall: 2194.43, 0.00852494/step, 20.8849 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41180500 1822.7509 10443.5122 6851.4112 85.3647 -67593.3420 -722.3442 0.0000 0.0000 21994.7317 -27117.9155 310.8187 -49112.6472 -26946.8359 309.7777 55.1901 82.2587 310602.4334 -0.7800 -1.0818 PRESSURE: 41181000 170.713 339.666 -480.98 339.666 -269.753 -194.616 -480.98 -194.616 -205.685 GPRESSURE: 41181000 261.549 399.443 -429.64 202.9 -211.964 -198.914 -192.917 -162.101 -269.449 PRESSAVG: 41181000 -24.2085 50.3132 -57.8801 50.3132 51.9769 -1.89893 -57.8801 -1.89893 -5.8919 GPRESSAVG: 41181000 -23.3816 49.8462 -54.7218 50.1192 51.3711 -0.509797 -56.9202 -1.5421 -5.14407 TIMING: 41181000 CPU: 2198.71, 0.00855451/step Wall: 2198.71, 0.00855451/step, 20.9562 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41181000 1892.5827 10386.8083 6841.7073 80.4423 -67716.7355 -565.8017 0.0000 0.0000 21874.1320 -27206.8648 309.1144 -49080.9967 -27034.1199 310.9850 -101.5750 -73.2881 310334.5482 7.2922 7.6151 LDB: ============= START OF LOAD BALANCING ============== 2201.81 LDB: ============== END OF LOAD BALANCING =============== 2201.81 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2201.81 LDB: ============= START OF LOAD BALANCING ============== 2202.15 LDB: Largest compute 2945 load 0.039915 is 13.4% of average load 0.297013 LDB: Average compute 0.010217 is 3.4% of average load 0.297013 LDB: TIME 2202.15 LOAD: AVG 0.297013 MAX 0.31865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2202.15 LOAD: AVG 0.297013 MAX 0.31865 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2202.16 LOAD: AVG 0.297013 MAX 0.313265 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2202.16 LDB: =============== DONE WITH MIGRATION ================ 2202.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41181500 301.02 152.789 -82.9779 152.789 -151.587 -396.744 -82.9779 -396.744 -167.364 GPRESSURE: 41181500 366.008 150.49 -201.572 311.592 -111.924 -126.038 40.2627 -396.075 -201.769 PRESSAVG: 41181500 -17.0941 27.5264 -53.861 27.5264 11.9636 -17.0813 -53.861 -17.0813 3.52884 GPRESSAVG: 41181500 -18.6524 25.1256 -54.2042 27.9764 12.1243 -17.7716 -54.4031 -17.2726 3.91061 TIMING: 41181500 CPU: 2203.01, 0.00859916/step Wall: 2203.01, 0.00859916/step, 21.0644 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41181500 1892.4306 10420.8548 6811.8663 78.2520 -67808.3825 -575.9507 0.0000 0.0000 21782.8186 -27398.1109 307.8240 -49180.9295 -27241.9286 309.5608 -5.9770 17.4385 309294.2241 -0.5339 -0.8725 PRESSURE: 41182000 265.313 -412.261 26.5098 -412.261 -344.447 215.118 26.5098 215.118 -388.062 GPRESSURE: 41182000 330.47 -328.293 166.557 -368.768 -300.389 295.899 231.779 254.383 -495.004 PRESSAVG: 41182000 4.98214 29.6049 -25.0916 29.6049 23.6877 -14.0119 -25.0916 -14.0119 -30.579 GPRESSAVG: 41182000 5.3331 28.1565 -24.3392 29.3555 22.2004 -13.8684 -24.2945 -13.6274 -28.5938 TIMING: 41182000 CPU: 2207.26, 0.00850587/step Wall: 2207.26, 0.00850587/step, 20.8347 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41182000 1884.4869 10417.1432 6874.6926 81.7753 -67903.6176 -717.0729 0.0000 0.0000 21970.3624 -27392.2301 310.4743 -49362.5925 -27216.9115 309.8741 -155.7318 -154.9744 310172.0002 -0.6364 -0.3534 PRESSURE: 41182500 -151.384 382.982 -120.599 382.982 -202.765 89.4632 -120.599 89.4632 -310.197 GPRESSURE: 41182500 -150.397 485.937 -227.284 460.86 -138.033 -107.059 36.5513 70.4212 -366.305 PRESSAVG: 41182500 7.64476 43.8396 -50.7982 43.8396 17.1714 15.7026 -50.7982 15.7026 -23.554 GPRESSAVG: 41182500 9.33334 44.4688 -53.0333 41.591 18.3541 15.676 -50.5929 17.3006 -24.1473 TIMING: 41182500 CPU: 2211.56, 0.00858459/step Wall: 2211.56, 0.0085846/step, 21.0263 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41182500 1849.2259 10439.5220 6829.8401 85.2932 -67917.4633 -642.1696 0.0000 0.0000 22085.8209 -27269.9309 312.1059 -49355.7518 -27093.9942 310.7386 -221.4489 -218.2449 310915.4093 0.4207 1.1801 LDB: ============= START OF LOAD BALANCING ============== 2215.52 LDB: ============== END OF LOAD BALANCING =============== 2215.52 LDB: =============== DONE WITH MIGRATION ================ 2215.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2215.86 LDB: Largest compute 754 load 0.041234 is 13.9% of average load 0.296060 LDB: Average compute 0.010187 is 3.4% of average load 0.296060 LDB: TIME 2215.86 LOAD: AVG 0.29606 MAX 0.319905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2215.86 LOAD: AVG 0.29606 MAX 0.319905 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2215.87 LOAD: AVG 0.29606 MAX 0.312188 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2215.87 LDB: =============== DONE WITH MIGRATION ================ 2215.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41183000 109.028 74.5756 -127.099 74.5756 -597.063 -152.774 -127.099 -152.774 -148.087 GPRESSURE: 41183000 -181.802 107.259 -107.151 221.052 -401.317 -67.1193 -260.864 -138.111 -7.98617 PRESSAVG: 41183000 -79.4714 9.10747 20.7223 9.10747 39.5224 -6.52544 20.7223 -6.52544 -17.3886 GPRESSAVG: 41183000 -82.6874 8.19464 23.2839 10.478 41.9968 -7.01626 21.2098 -5.94669 -17.1822 TIMING: 41183000 CPU: 2215.81, 0.0085063/step Wall: 2215.81, 0.0085063/step, 20.8333 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41183000 1872.5395 10390.6903 6859.7504 93.6018 -67809.5474 -568.8367 0.0000 0.0000 22112.4130 -27049.3891 312.4817 -49161.8020 -26873.7220 311.5319 -212.0408 -197.0349 311177.2558 -19.1125 -19.2909 PRESSURE: 41183500 200.032 167.214 -290.499 167.214 -189.507 9.7959 -290.499 9.7959 -586.177 GPRESSURE: 41183500 241.751 137.991 -377.253 174.15 -108.9 89.7484 -433.537 173.478 -627.676 PRESSAVG: 41183500 -79.4908 17.1856 18.1062 17.1856 90.6539 29.2092 18.1062 29.2092 3.35301 GPRESSAVG: 41183500 -80.7455 16.0402 18.8128 16.2239 91.5177 29.3102 19.2302 30.5037 3.7672 TIMING: 41183500 CPU: 2220.04, 0.00846214/step Wall: 2220.04, 0.00846214/step, 20.724 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41183500 1861.9600 10414.2681 6867.1115 91.3629 -67904.8299 -656.4275 0.0000 0.0000 21913.0812 -27413.4736 309.6648 -49326.5548 -27241.2673 310.5404 -191.8840 -164.9415 310256.5570 4.8387 4.8464 PRESSURE: 41184000 -428.502 344.934 -7.17268 344.934 -65.7138 -57.872 -7.17268 -57.872 -113.402 GPRESSURE: 41184000 -368.2 208.755 105.955 281.596 -80.4561 -164.019 -72.8864 59.8135 -77.2496 PRESSAVG: 41184000 -30.8174 -16.8545 21.6074 -16.8545 24.2437 -1.38938 21.6074 -1.38938 -34.4887 GPRESSAVG: 41184000 -30.2268 -17.8845 22.0706 -14.3121 27.4976 -2.73491 19.703 -3.67588 -35.1514 TIMING: 41184000 CPU: 2224.33, 0.00857272/step Wall: 2224.33, 0.00857272/step, 20.9936 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41184000 1891.9408 10403.8570 6852.4527 74.3743 -67615.4782 -741.1480 0.0000 0.0000 21862.1467 -27271.8547 308.9450 -49134.0014 -27099.7738 310.4037 -202.5393 -175.3017 310229.2665 -13.6875 -12.6269 LDB: ============= START OF LOAD BALANCING ============== 2229.1 LDB: ============== END OF LOAD BALANCING =============== 2229.1 LDB: =============== DONE WITH MIGRATION ================ 2229.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2229.44 LDB: Largest compute 138 load 0.038700 is 13.0% of average load 0.297087 LDB: Average compute 0.010212 is 3.4% of average load 0.297087 LDB: TIME 2229.44 LOAD: AVG 0.297087 MAX 0.326008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2229.44 LOAD: AVG 0.297087 MAX 0.326008 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2229.44 LOAD: AVG 0.297087 MAX 0.312905 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2229.45 LDB: =============== DONE WITH MIGRATION ================ 2229.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 41184500 -311.211 -46.7148 494.302 -46.7148 -225.582 -564.417 494.302 -564.417 -886.067 GPRESSURE: 41184500 -338.885 25.3204 395.867 -293.36 -202.395 -471.475 391.361 -400.667 -877.746 PRESSAVG: 41184500 -32.2167 10.6192 1.2188 10.6192 19.5185 -21.0888 1.2188 -21.0888 2.26897 GPRESSAVG: 41184500 -31.7143 9.39443 -1.87863 9.34192 19.1714 -21.7484 0.450078 -20.2381 2.5008 TIMING: 41184500 CPU: 2228.58, 0.00849815/step Wall: 2228.58, 0.00849815/step, 20.8098 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41184500 1865.4802 10434.6568 6824.7895 80.6527 -67838.2977 -655.6843 0.0000 0.0000 21790.1996 -27498.2032 307.9283 -49288.4028 -27331.8550 310.2638 -474.2865 -473.0083 311168.0979 -3.4764 -3.3474 WRITING COORDINATES TO DCD FILE AT STEP 41185000 WRITING COORDINATES TO RESTART FILE AT STEP 41185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41185000 91.519 -277.447 181.273 -277.447 257.409 -90.3912 181.273 -90.3912 426.664 GPRESSURE: 41185000 270.565 -299.16 298.209 -384.286 341.848 12.0698 40.3551 9.48911 260.446 PRESSAVG: 41185000 -51.7936 13.3572 78.1069 13.3572 55.0347 33.6425 78.1069 33.6425 -4.18658 GPRESSAVG: 41185000 -51.1736 14.6953 78.3149 12.2143 53.2089 33.511 76.4653 33.724 -4.64586 TIMING: 41185000 CPU: 2232.82, 0.00848214/step Wall: 2232.82, 0.00848214/step, 20.7695 hours remaining, 3760.609375 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: 41185000 1828.0550 10431.0151 6796.3553 97.8930 -67644.2382 -545.5991 0.0000 0.0000 22037.9055 -26998.6136 311.4288 -49036.5190 -26826.5219 310.4164 258.5305 290.9527 311113.4338 -0.3152 -0.8702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41185000 PRESSURE: 41185500 577.222 -51.8821 -114.946 -51.8821 -59.6827 132.528 -114.946 132.528 240.831 GPRESSURE: 41185500 664.278 -441.896 -249.069 -44.1981 57.1989 -81.734 127.33 34.7546 91.8824 PRESSAVG: 41185500 -49.0921 78.7342 9.258 78.7342 44.5942 57.2668 9.258 57.2668 -0.239374 GPRESSAVG: 41185500 -49.5436 74.3922 8.00924 79.985 44.7898 56.3973 9.81227 57.7875 1.75672 TIMING: 41185500 CPU: 2237.06, 0.00849166/step Wall: 2237.06, 0.00849166/step, 20.7916 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41185500 1800.3980 10247.4354 6818.3949 75.9296 -67905.8461 -464.5636 0.0000 0.0000 22184.9236 -27243.3282 313.5064 -49428.2518 -27065.6482 310.9593 252.7901 271.1197 312005.4218 -1.5791 -0.9990 LDB: ============= START OF LOAD BALANCING ============== 2242.67 LDB: ============== END OF LOAD BALANCING =============== 2242.67 LDB: =============== DONE WITH MIGRATION ================ 2242.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2243.01 LDB: Largest compute 754 load 0.042415 is 14.3% of average load 0.296903 LDB: Average compute 0.010195 is 3.4% of average load 0.296903 LDB: TIME 2243.01 LOAD: AVG 0.296903 MAX 0.330023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2243.01 LOAD: AVG 0.296903 MAX 0.330023 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2243.02 LOAD: AVG 0.296903 MAX 0.31318 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2243.02 LDB: =============== DONE WITH MIGRATION ================ 2243.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41186000 -150.783 80.9319 266.957 80.9319 -231.259 314.269 266.957 314.269 61.5206 GPRESSURE: 41186000 -141.385 126.701 169.329 46.7671 -47.5184 261.159 255.423 192.656 -74.526 PRESSAVG: 41186000 -61.6665 42.1346 13.5271 42.1346 40.6761 4.7912 13.5271 4.7912 8.4263 GPRESSAVG: 41186000 -61.8332 42.7931 13.8595 43.5876 40.7117 4.11731 13.5335 2.29606 10.373 TIMING: 41186000 CPU: 2241.29, 0.00844797/step Wall: 2241.29, 0.00844797/step, 20.6834 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41186000 1887.0292 10219.4033 6799.7273 79.1132 -67580.9635 -760.8420 0.0000 0.0000 21920.4283 -27436.1043 309.7686 -49356.5325 -27259.9050 309.9904 -106.8407 -87.8098 311596.8815 -4.1880 -3.5828 PRESSURE: 41186500 304.675 -141.605 273.836 -141.605 446.846 -434.432 273.836 -434.432 -405.289 GPRESSURE: 41186500 296.4 -213.411 363.184 -72.6138 433.302 -371.67 274.708 -263.467 -287.315 PRESSAVG: 41186500 -36.1474 -19.7394 10.3108 -19.7394 45.7849 -67.7088 10.3108 -67.7088 30.3667 GPRESSAVG: 41186500 -36.5181 -20.3645 8.72077 -17.7003 45.8609 -68.8115 10.0441 -68.4809 30.5867 TIMING: 41186500 CPU: 2245.53, 0.00849409/step Wall: 2245.53, 0.00849409/step, 20.7952 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41186500 1866.3850 10292.5893 6829.9514 96.9338 -67978.1352 -531.8768 0.0000 0.0000 21910.0706 -27514.0818 309.6223 -49424.1524 -27341.6788 308.9903 115.4106 147.4623 310639.9633 13.3347 13.3098 PRESSURE: 41187000 560.932 191.046 -70.5571 191.046 133.178 127.531 -70.5571 127.531 14.7016 GPRESSURE: 41187000 523.131 -8.06845 -28.0208 157.917 126.514 141.45 -166.649 49.944 84.7109 PRESSAVG: 41187000 -27.8844 20.82 -35.2726 20.82 89.5356 57.5012 -35.2726 57.5012 1.24448 GPRESSAVG: 41187000 -26.8079 18.6777 -35.1325 19.4972 91.3691 58.8478 -35.6444 56.1453 -0.471986 TIMING: 41187000 CPU: 2249.76, 0.00845584/step Wall: 2249.76, 0.00845584/step, 20.7004 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41187000 1849.3425 10320.0466 6789.4333 83.4893 -68338.9827 -238.8765 0.0000 0.0000 21913.6365 -27621.9110 309.6727 -49535.5475 -27447.4061 308.3326 236.2705 244.7852 310638.8152 20.9652 21.3631 PRESSURE: 41187500 -457.134 239.135 173.339 239.135 201.525 276.11 173.339 276.11 264.443 GPRESSURE: 41187500 -512.407 190.925 119.789 -17.0456 294.424 278.567 -55.518 225.458 314.358 PRESSAVG: 41187500 -59.4032 7.93768 -12.3025 7.93768 42.6724 -4.54607 -12.3025 -4.54607 23.5753 GPRESSAVG: 41187500 -61.0514 6.52423 -14.5843 9.06038 39.5695 -5.06711 -12.1262 -4.80854 21.7483 TIMING: 41187500 CPU: 2253.98, 0.00843907/step Wall: 2253.98, 0.00843907/step, 20.6581 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41187500 1869.5050 10251.7124 6790.7752 85.9081 -67929.2274 -650.2398 0.0000 0.0000 21795.3928 -27786.1737 308.0017 -49581.5665 -27605.6126 308.6332 2.9444 32.1248 311227.9624 2.2815 0.0888 LDB: ============= START OF LOAD BALANCING ============== 2256.21 LDB: ============== END OF LOAD BALANCING =============== 2256.21 LDB: =============== DONE WITH MIGRATION ================ 2256.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2256.55 LDB: Largest compute 754 load 0.039319 is 13.3% of average load 0.295259 LDB: Average compute 0.010166 is 3.4% of average load 0.295259 LDB: TIME 2256.55 LOAD: AVG 0.295259 MAX 0.324248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2256.55 LOAD: AVG 0.295259 MAX 0.324248 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2256.55 LOAD: AVG 0.295259 MAX 0.311336 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2256.56 LDB: =============== DONE WITH MIGRATION ================ 2256.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41188000 289.646 4.38722 138.93 4.38722 148.382 -212.97 138.93 -212.97 829.916 GPRESSURE: 41188000 231.538 -56.4447 196.12 1.87787 291.439 -215.475 351.501 -240.68 824.226 PRESSAVG: 41188000 -4.86768 52.6946 -48.0423 52.6946 0.421611 7.43368 -48.0423 7.43368 -16.3312 GPRESSAVG: 41188000 -2.20867 55.7446 -48.2555 52.7383 0.790935 8.35775 -48.5623 6.87158 -17.2456 TIMING: 41188000 CPU: 2258.23, 0.00849943/step Wall: 2258.23, 0.00849943/step, 20.8047 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41188000 1819.9577 10334.7788 6813.3607 84.4198 -67852.9892 -725.1509 0.0000 0.0000 21901.4379 -27624.1852 309.5003 -49525.6231 -27456.2506 308.2072 422.6478 449.0680 310805.7870 -6.9258 -6.2211 PRESSURE: 41188500 -261.338 226.029 -140.153 226.029 -584.284 454.153 -140.153 454.153 -315.659 GPRESSURE: 41188500 -344.145 258.978 -280.855 101.733 -475.823 334.75 -77.1996 234.023 -300.374 PRESSAVG: 41188500 -46.1135 78.4741 -0.577041 78.4741 -20.9384 31.9076 -0.577041 31.9076 -16.4832 GPRESSAVG: 41188500 -46.3005 79.0438 -2.04489 78.3096 -22.0751 30.2067 -1.61833 31.4871 -16.8641 TIMING: 41188500 CPU: 2262.51, 0.0085492/step Wall: 2262.51, 0.0085492/step, 20.9254 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41188500 1903.9493 10300.7296 6739.5534 83.3012 -67606.3837 -671.6390 0.0000 0.0000 21792.8113 -27457.6779 307.9652 -49250.4892 -27294.5838 309.3566 -387.0939 -373.4471 312131.9601 -27.8450 -28.4132 PRESSURE: 41189000 -80.3577 -135.329 -60.3977 -135.329 -392.496 -281.562 -60.3977 -281.562 439.348 GPRESSURE: 41189000 -167.902 -165.904 14.5085 -486.309 -261.41 -197.048 3.0525 -364.983 404.894 PRESSAVG: 41189000 -87.8384 45.1475 5.46735 45.1475 26.4968 -59.0455 5.46735 -59.0455 -5.09847 GPRESSAVG: 41189000 -89.6165 46.2704 7.49937 45.5626 26.2619 -58.0324 2.46784 -60.7226 -2.73372 TIMING: 41189000 CPU: 2266.74, 0.00846915/step Wall: 2266.74, 0.00846915/step, 20.7282 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41189000 1880.8833 10380.1171 6806.0068 91.6660 -67970.5613 -681.4948 0.0000 0.0000 21807.0527 -27686.3303 308.1665 -49493.3830 -27524.3036 308.5803 -11.1684 -8.1394 309132.5434 -22.1467 -22.0294 LDB: ============= START OF LOAD BALANCING ============== 2269.84 LDB: ============== END OF LOAD BALANCING =============== 2269.84 LDB: =============== DONE WITH MIGRATION ================ 2269.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2270.18 LDB: Largest compute 130 load 0.038782 is 13.0% of average load 0.297396 LDB: Average compute 0.010231 is 3.4% of average load 0.297396 LDB: TIME 2270.18 LOAD: AVG 0.297396 MAX 0.323951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2270.19 LOAD: AVG 0.297396 MAX 0.323951 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2270.19 LOAD: AVG 0.297396 MAX 0.313535 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2270.19 LDB: =============== DONE WITH MIGRATION ================ 2270.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41189500 -296.905 195.333 15.4189 195.333 -11.5902 277.038 15.4189 277.038 -72.9157 GPRESSURE: 41189500 -308.716 281.727 -219.96 -5.25808 91.1416 265.838 12.9754 331.347 -64.9932 PRESSAVG: 41189500 -30.2694 -9.55011 -36.7231 -9.55012 17.9938 -39.3476 -36.7231 -39.3476 -4.33331 GPRESSAVG: 41189500 -29.9685 -8.2531 -38.2543 -9.79514 17.6778 -39.6203 -36.6625 -39.7491 -5.45051 TIMING: 41189500 CPU: 2271.03, 0.00858793/step Wall: 2271.03, 0.00858792/step, 21.0178 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41189500 1810.7373 10466.0402 6853.4415 78.1918 -67772.5181 -706.7397 0.0000 0.0000 21981.3877 -27289.4593 310.6301 -49270.8470 -27113.7906 310.4444 -127.1371 -94.1893 311074.0899 -5.5363 -5.9138 WRITING COORDINATES TO DCD FILE AT STEP 41190000 WRITING COORDINATES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41190000 -130.021 44.5082 172.66 44.5082 -35.6194 2.93751 172.66 2.93751 -315.075 GPRESSURE: 41190000 -207.001 -33.7784 24.3203 -219.39 34.5562 -82.0038 -47.0868 235.049 -277.101 PRESSAVG: 41190000 -38.4485 47.787 -9.81694 47.787 42.7347 26.8744 -9.81694 26.8744 27.2795 GPRESSAVG: 41190000 -37.3956 46.7203 -9.33989 48.5189 45.6987 25.0017 -6.39576 28.227 26.3355 TIMING: 41190000 CPU: 2275.3, 0.0085349/step Wall: 2275.3, 0.00853491/step, 20.8868 hours remaining, 3760.609375 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: 41190000 1903.6704 10282.9803 6800.9949 79.2365 -67713.7156 -545.9843 0.0000 0.0000 22144.4236 -27048.3941 312.9340 -49192.8177 -26869.2631 311.6288 -160.2385 -149.8486 310175.8602 10.5219 11.5462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41190000 PRESSURE: 41190500 -15.9016 -159.068 290.894 -159.068 997.574 -71.8569 290.894 -71.8569 1035.32 GPRESSURE: 41190500 -65.4563 -74.0533 202.062 -150.7 1180.84 -152.058 241.592 -133.507 907.318 PRESSAVG: 41190500 4.63084 -61.7473 -27.0045 -61.7473 63.9166 -13.9578 -27.0045 -13.9578 18.5627 GPRESSAVG: 41190500 4.13182 -60.6621 -26.2634 -61.088 64.505 -13.2075 -26.6199 -15.4209 16.5152 TIMING: 41190500 CPU: 2279.58, 0.00856153/step Wall: 2279.58, 0.00856153/step, 20.9508 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41190500 1896.0908 10303.9988 6782.8364 80.0145 -68081.5495 -513.2488 0.0000 0.0000 22156.6264 -27375.2315 313.1065 -49531.8579 -27207.8100 311.2990 672.3318 674.2350 307710.7882 29.0367 28.3840 LDB: ============= START OF LOAD BALANCING ============== 2283.53 LDB: ============== END OF LOAD BALANCING =============== 2283.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2283.54 LDB: ============= START OF LOAD BALANCING ============== 2283.88 LDB: Largest compute 754 load 0.041033 is 13.8% of average load 0.298292 LDB: Average compute 0.010216 is 3.4% of average load 0.298292 LDB: TIME 2283.88 LOAD: AVG 0.298292 MAX 0.331964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2283.88 LOAD: AVG 0.298292 MAX 0.331964 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2283.89 LOAD: AVG 0.298292 MAX 0.314589 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2283.89 LDB: =============== DONE WITH MIGRATION ================ 2283.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 41191000 14.0812 -47.1619 -111.748 -47.1619 -280.32 310.816 -111.748 310.816 144.379 GPRESSURE: 41191000 -86.325 -49.6121 -83.7299 23.7441 -139.843 324.534 -121.783 401.424 96.5967 PRESSAVG: 41191000 -54.5561 -36.3566 -70.7318 -36.3566 50.0363 -34.7708 -70.7318 -34.7708 6.10359 GPRESSAVG: 41191000 -55.2593 -36.0156 -73.3909 -36.5737 50.8646 -35.8538 -71.2547 -35.12 7.30503 TIMING: 41191000 CPU: 2283.86, 0.00855643/step Wall: 2283.86, 0.00855643/step, 20.9371 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41191000 1883.7031 10255.4960 6797.1040 81.7014 -67709.5742 -713.3043 0.0000 0.0000 22081.3122 -27323.5618 312.0422 -49404.8740 -27151.6916 309.7774 -40.6196 -43.1904 310334.7734 0.5280 0.9701 PRESSURE: 41191500 518.651 77.2079 104.679 77.2079 -115.553 -291.318 104.679 -291.318 -391.735 GPRESSURE: 41191500 434.225 37.4256 56.2112 -120.293 -43.3442 -374.896 20.4218 -104.455 -322.12 PRESSAVG: 41191500 15.0916 16.564 -21.7945 16.564 10.3194 28.0659 -21.7945 28.0659 -0.512263 GPRESSAVG: 41191500 17.0297 16.6328 -21.584 18.8835 10.1569 29.0703 -21.5241 28.1443 -0.00992911 TIMING: 41191500 CPU: 2288.15, 0.00858654/step Wall: 2288.15, 0.00858654/step, 21.0096 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41191500 1835.8462 10376.7664 6860.4825 84.7066 -67796.4582 -694.8314 0.0000 0.0000 21772.4523 -27561.0355 307.6775 -49333.4879 -27395.6164 309.5340 3.7874 22.9205 310488.8617 8.2996 9.0589 PRESSURE: 41192000 32.2563 14.3715 -220.736 14.3715 -429.845 -400.852 -220.736 -400.852 169.793 GPRESSURE: 41192000 153.778 -47.4947 -71.2694 222.229 -342.632 -685.674 -130.359 -505.23 98.0933 PRESSAVG: 41192000 -11.2159 -23.7066 19.2294 -23.7066 61.9167 -11.9026 19.2294 -11.9026 -29.691 GPRESSAVG: 41192000 -11.7977 -23.1764 20.2225 -21.6487 63.9084 -9.87707 19.7124 -12.2058 -29.8113 TIMING: 41192000 CPU: 2292.39, 0.00846984/step Wall: 2292.39, 0.00846984/step, 20.7229 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41192000 1854.2508 10390.7210 6831.9067 90.6288 -67909.2628 -619.9600 0.0000 0.0000 21956.5402 -27405.1753 310.2790 -49361.7155 -27233.8937 309.3148 -75.9321 -30.2535 310441.0209 7.0033 7.4331 LDB: ============= START OF LOAD BALANCING ============== 2297.17 LDB: ============== END OF LOAD BALANCING =============== 2297.17 LDB: =============== DONE WITH MIGRATION ================ 2297.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2297.51 LDB: Largest compute 94 load 0.036333 is 12.3% of average load 0.296375 LDB: Average compute 0.010203 is 3.4% of average load 0.296375 LDB: TIME 2297.51 LOAD: AVG 0.296375 MAX 0.322091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2297.51 LOAD: AVG 0.296375 MAX 0.322091 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2297.52 LOAD: AVG 0.296375 MAX 0.312284 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2297.52 LDB: =============== DONE WITH MIGRATION ================ 2297.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41192500 -292.598 44.9013 -151.926 44.9013 -53.5318 -219.323 -151.926 -219.323 -611.739 GPRESSURE: 41192500 -201.014 -17.2463 -226.716 19.6266 -153.735 -268.768 -255.43 -240.471 -540.237 PRESSAVG: 41192500 10.5054 -32.2752 -13.9104 -32.2752 -13.033 -43.7909 -13.9104 -43.7909 2.30067 GPRESSAVG: 41192500 11.3825 -32.3809 -17.4681 -32.7863 -14.2217 -44.0373 -12.948 -43.3556 1.39544 TIMING: 41192500 CPU: 2296.66, 0.00853948/step Wall: 2296.66, 0.00853948/step, 20.8921 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41192500 1912.8026 10379.0269 6801.9501 78.7162 -67929.3907 -699.7181 0.0000 0.0000 22202.7170 -27253.8960 313.7578 -49456.6130 -27079.8940 311.4357 -319.2897 -298.3286 310790.3772 -0.0756 -0.4813 PRESSURE: 41193000 1.52306 59.6065 -38.958 59.6065 351.294 -717.439 -38.958 -717.439 35.0171 GPRESSURE: 41193000 127.942 74.1565 -336.114 -9.79921 253.589 -764.854 -110.871 -486.626 130.287 PRESSAVG: 41193000 -3.64691 -30.4544 26.0918 -30.4544 25.2543 -2.95366 26.0918 -2.95366 -14.898 GPRESSAVG: 41193000 -3.64133 -30.3016 26.3846 -29.6041 24.4642 -0.17871 25.8368 -2.28561 -14.639 TIMING: 41193000 CPU: 2300.91, 0.0084972/step Wall: 2300.91, 0.0084972/step, 20.7875 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41193000 1833.9266 10372.1478 6798.6174 100.7603 -67741.0981 -687.7283 0.0000 0.0000 22078.3187 -27245.0556 311.9999 -49323.3743 -27069.3211 310.7434 129.2780 170.6062 311063.9278 2.2365 2.0613 PRESSURE: 41193500 232.239 167.995 136.583 167.995 -314.85 138.121 136.583 138.121 -273.052 GPRESSURE: 41193500 294.727 59.5206 59.124 227.791 -186.39 218.477 123.358 202.574 -425.282 PRESSAVG: 41193500 2.31784 -3.67596 67.4566 -3.67596 -12.8788 -48.7616 67.4566 -48.7616 13.3047 GPRESSAVG: 41193500 3.41507 -3.17545 66.0102 -5.42482 -14.5741 -49.7629 65.681 -47.4107 12.2847 TIMING: 41193500 CPU: 2305.18, 0.00854358/step Wall: 2305.18, 0.00854358/step, 20.8997 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41193500 1904.6433 10347.3363 6755.8275 85.3264 -67825.0207 -752.3437 0.0000 0.0000 21963.2771 -27520.9538 310.3742 -49484.2309 -27347.3661 310.3378 -118.5543 -105.6483 309008.4722 0.9146 0.3752 LDB: ============= START OF LOAD BALANCING ============== 2310.81 LDB: ============== END OF LOAD BALANCING =============== 2310.81 LDB: =============== DONE WITH MIGRATION ================ 2310.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2311.15 LDB: Largest compute 754 load 0.040678 is 13.5% of average load 0.300531 LDB: Average compute 0.010198 is 3.4% of average load 0.300531 LDB: TIME 2311.16 LOAD: AVG 0.300531 MAX 0.329849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2311.16 LOAD: AVG 0.300531 MAX 0.329849 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2311.16 LOAD: AVG 0.300531 MAX 0.316693 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2311.16 LDB: =============== DONE WITH MIGRATION ================ 2311.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41194000 248.909 246.312 -144.199 246.312 144.113 399.166 -144.199 399.166 -467.42 GPRESSURE: 41194000 200.721 51.6759 -126.318 172.959 117.788 372.686 47.865 268.977 -347.918 PRESSAVG: 41194000 27.1371 44.2306 -12.1276 44.2306 -13.6138 28.2884 -12.1276 28.2884 28.7897 GPRESSAVG: 41194000 26.3446 46.0906 -8.67498 41.184 -15.5041 29.0545 -12.6293 27.719 28.0699 TIMING: 41194000 CPU: 2309.46, 0.00855951/step Wall: 2309.46, 0.00855952/step, 20.9375 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41194000 1892.1107 10279.2289 6792.6115 84.6479 -67903.2795 -580.6084 0.0000 0.0000 21851.5059 -27583.7831 308.7947 -49435.2889 -27410.8761 309.7170 -24.7993 -9.8029 311070.0231 14.1043 12.9701 PRESSURE: 41194500 -50.6592 28.1142 178.875 28.1142 301.164 -155.196 178.875 -155.196 76.0439 GPRESSURE: 41194500 137.985 -33.4321 199.497 25.3676 374.036 -201.706 185.414 -0.115576 -25.8951 PRESSAVG: 41194500 -35.9803 -51.3994 28.1694 -51.3994 45.2879 25.4169 28.1694 25.4169 -15.6686 GPRESSAVG: 41194500 -35.9093 -51.2971 28.326 -50.5209 46.2562 24.3 29.5711 25.4136 -15.7133 TIMING: 41194500 CPU: 2313.69, 0.00847018/step Wall: 2313.69, 0.00847018/step, 20.7178 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41194500 1893.8311 10301.6266 6754.5476 71.8961 -67873.1223 -495.1180 0.0000 0.0000 21893.7828 -27452.5561 309.3921 -49346.3389 -27284.0785 308.9469 108.8495 162.0419 310467.7822 -2.1203 -1.7888 PRESSURE: 41195000 636.055 17.6058 92.3919 17.6058 671.225 -250.8 92.3919 -250.8 -62.7463 GPRESSURE: 41195000 860.473 -108.093 108.992 -38.5419 539.169 -15.3039 0.158747 -292.418 -172.086 PRESSAVG: 41195000 34.1651 3.70865 36.6424 3.70865 -30.8844 81.6174 36.6424 81.6174 2.5819 GPRESSAVG: 41195000 32.5298 5.97695 37.9861 1.96725 -31.0027 81.5583 36.1824 81.9749 3.32948 TIMING: 41195000 CPU: 2317.91, 0.00843502/step Wall: 2317.91, 0.00843502/step, 20.6306 hours remaining, 3760.609375 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: 41195000 1841.9797 10323.0992 6769.9806 83.5764 -67723.0978 -672.8507 0.0000 0.0000 21904.7813 -27472.5313 309.5475 -49377.3127 -27292.6603 308.4330 414.8445 409.1852 310294.5857 1.9542 1.6189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41195000 WRITING COORDINATES TO DCD FILE AT STEP 41195000 WRITING COORDINATES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41195500 624.657 -54.3067 263.815 -54.3067 536.065 290.907 263.815 290.907 144.383 GPRESSURE: 41195500 766.814 -137.3 81.7171 -144.037 370.238 400.992 297.275 263.116 136.351 PRESSAVG: 41195500 1.75845 36.6446 53.5282 36.6446 -1.57371 3.55355 53.5282 3.55355 -32.9009 GPRESSAVG: 41195500 -0.433386 35.22 51.2771 38.0447 -2.9862 3.01153 53.5801 2.45311 -32.9669 TIMING: 41195500 CPU: 2322.15, 0.00848615/step Wall: 2322.15, 0.00848615/step, 20.7545 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41195500 1858.2829 10467.5173 6784.1740 76.5435 -67601.1897 -703.1075 0.0000 0.0000 21864.1561 -27253.6232 308.9734 -49117.7793 -27081.8074 309.5277 435.0352 424.4678 310931.9272 -10.9054 -12.1288 LDB: ============= START OF LOAD BALANCING ============== 2324.39 LDB: ============== END OF LOAD BALANCING =============== 2324.39 LDB: =============== DONE WITH MIGRATION ================ 2324.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2324.72 LDB: Largest compute 131 load 0.038418 is 13.0% of average load 0.296027 LDB: Average compute 0.010199 is 3.4% of average load 0.296027 LDB: TIME 2324.72 LOAD: AVG 0.296027 MAX 0.315768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2324.73 LOAD: AVG 0.296027 MAX 0.315768 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2324.73 LOAD: AVG 0.296027 MAX 0.311998 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2324.73 LDB: =============== DONE WITH MIGRATION ================ 2324.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41196000 -287.69 -73.0904 -567.714 -73.0904 468.661 131.24 -567.714 131.24 107.677 GPRESSURE: 41196000 -190.259 -72.7085 -678.106 -239.619 532.087 -2.2646 -418.493 159.407 -26.8947 PRESSAVG: 41196000 57.9041 -12.6733 -7.89688 -12.6733 -56.2671 -20.2701 -7.89688 -20.2701 -34.4975 GPRESSAVG: 41196000 56.4865 -13.1299 -6.21197 -13.6241 -54.9076 -20.1578 -6.88479 -20.0153 -34.9519 TIMING: 41196000 CPU: 2326.39, 0.0084775/step Wall: 2326.39, 0.0084775/step, 20.7322 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41196000 1879.7616 10427.7691 6849.3681 81.1794 -67860.1847 -644.8685 0.0000 0.0000 22147.8349 -27119.1402 312.9822 -49266.9751 -26942.3424 310.7873 96.2156 104.9776 309823.1303 -10.9535 -11.1244 PRESSURE: 41196500 406.788 472.3 -14.7736 472.3 68.8608 171.544 -14.7736 171.544 328.63 GPRESSURE: 41196500 403.475 341.651 -15.7222 436.489 26.1692 29.1061 -16.2445 -37.4913 373.885 PRESSAVG: 41196500 3.6493 50.6494 -42.5555 50.6494 28.164 3.13955 -42.5555 3.13955 11.1824 GPRESSAVG: 41196500 3.81619 51.0608 -41.0567 51.0077 28.0331 2.68838 -41.7558 1.61044 11.1294 TIMING: 41196500 CPU: 2330.62, 0.00846397/step Wall: 2330.62, 0.00846397/step, 20.6979 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41196500 1847.5607 10337.7529 6769.3724 84.7210 -67857.8565 -522.5103 0.0000 0.0000 22014.8631 -27326.0966 311.1031 -49340.9597 -27144.3501 310.6642 268.0929 267.8433 310621.5583 14.3319 14.3262 PRESSURE: 41197000 412.53 147.86 -185.464 147.86 448.779 -98.7236 -185.464 -98.7236 674.569 GPRESSURE: 41197000 486.995 271.363 -293.976 170.336 554.717 -22.1349 134.92 51.4524 618.613 PRESSAVG: 41197000 -36.8925 10.4281 39.4599 10.4281 43.2004 7.17979 39.4599 7.17979 33.8569 GPRESSAVG: 41197000 -38.8555 10.6001 36.9269 11.6836 44.3069 8.61351 39.8275 7.72988 34.3784 TIMING: 41197000 CPU: 2334.89, 0.00853039/step Wall: 2334.89, 0.0085304/step, 20.8592 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41197000 1851.8501 10430.9171 6772.9389 75.2643 -67952.7502 -591.7441 0.0000 0.0000 21947.6394 -27465.8844 310.1532 -49413.5239 -27290.0979 309.4588 511.9593 553.4417 311286.5190 13.3882 13.2766 LDB: ============= START OF LOAD BALANCING ============== 2337.96 LDB: ============== END OF LOAD BALANCING =============== 2337.96 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2337.96 LDB: ============= START OF LOAD BALANCING ============== 2338.31 LDB: Largest compute 138 load 0.037986 is 12.4% of average load 0.306003 LDB: Average compute 0.010242 is 3.3% of average load 0.306003 LDB: TIME 2338.31 LOAD: AVG 0.306003 MAX 0.334676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2338.32 LOAD: AVG 0.306003 MAX 0.334676 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2338.32 LOAD: AVG 0.306003 MAX 0.322771 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2338.32 LDB: =============== DONE WITH MIGRATION ================ 2338.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41197500 205.02 -253.765 -653.326 -253.765 151.931 -121.792 -653.326 -121.792 256.212 GPRESSURE: 41197500 238.999 -8.53345 -574.531 -190.077 253.746 -40.0649 -631.634 -183.947 172.552 PRESSAVG: 41197500 21.5873 21.1619 45.81 21.1619 -45.1913 -50.6235 45.81 -50.6235 12.5108 GPRESSAVG: 41197500 21.6645 20.9634 44.8701 20.2181 -45.5441 -50.6708 43.5119 -51.4154 10.0135 TIMING: 41197500 CPU: 2339.13, 0.00849014/step Wall: 2339.13, 0.00849014/step, 20.7596 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41197500 1877.7424 10432.0874 6743.6988 91.9094 -67721.3439 -570.3198 0.0000 0.0000 21893.5522 -27252.6735 309.3888 -49146.2258 -27084.0152 310.1982 204.3875 221.7658 311282.2112 -3.6978 -4.6220 PRESSURE: 41198000 716.223 234.315 -183.062 234.315 -68.0253 5.32512 -183.062 5.32512 392.595 GPRESSURE: 41198000 877.375 270.166 -196.676 264.423 -109.087 46.2499 -193.37 19.4549 310.738 PRESSAVG: 41198000 -15.0783 46.4738 19.6067 46.4738 20.9108 -47.4788 19.6067 -47.4788 -29.1864 GPRESSAVG: 41198000 -12.3922 47.7174 19.6456 43.9414 21.1182 -48.8882 17.8695 -47.2472 -30.354 TIMING: 41198000 CPU: 2343.33, 0.0083949/step Wall: 2343.33, 0.0083949/step, 20.5255 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41198000 1889.4605 10428.4891 6895.2210 79.2190 -67722.3225 -534.4662 0.0000 0.0000 21958.4088 -27005.9904 310.3054 -48964.3992 -26828.1178 310.8751 346.9310 359.6754 311205.2441 -7.7846 -7.2094 PRESSURE: 41198500 519.362 438.357 -144.916 438.357 -400.719 -118.645 -144.916 -118.645 -731.918 GPRESSURE: 41198500 495.758 367.737 -190.091 351.424 -267.58 -162.134 88.7214 -12.2456 -856.993 PRESSAVG: 41198500 -11.933 6.28244 -8.27008 6.28244 -11.48 -38.9712 -8.27008 -38.9712 7.9414 GPRESSAVG: 41198500 -10.9364 4.33501 -9.99163 6.25271 -10.7352 -36.9783 -5.94573 -36.8944 8.25278 TIMING: 41198500 CPU: 2347.58, 0.00849201/step Wall: 2347.58, 0.00849201/step, 20.7618 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41198500 1866.1533 10383.5071 6822.8408 81.1712 -67656.0454 -545.5795 0.0000 0.0000 21956.3074 -27091.6452 310.2757 -49047.9526 -26924.0106 311.0731 -204.4251 -209.6051 311811.1108 -5.1572 -4.4730 LDB: ============= START OF LOAD BALANCING ============== 2351.5 LDB: ============== END OF LOAD BALANCING =============== 2351.5 LDB: =============== DONE WITH MIGRATION ================ 2351.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2351.83 LDB: Largest compute 138 load 0.038658 is 13.0% of average load 0.297145 LDB: Average compute 0.010202 is 3.4% of average load 0.297145 LDB: TIME 2351.84 LOAD: AVG 0.297145 MAX 0.319234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2351.84 LOAD: AVG 0.297145 MAX 0.319234 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2351.84 LOAD: AVG 0.297145 MAX 0.313392 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2351.84 LDB: =============== DONE WITH MIGRATION ================ 2351.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41199000 -669.37 67.6949 214.218 67.6949 -83.9829 149.184 214.218 149.184 -399.338 GPRESSURE: 41199000 -614.885 56.3163 157.612 19.663 -105.949 316.841 88.9662 -34.8635 -407.33 PRESSAVG: 41199000 -14.9822 12.1527 -3.03207 12.1527 70.6894 29.862 -3.03207 29.862 0.582754 GPRESSAVG: 41199000 -13.4737 13.712 -1.87232 10.5454 68.9107 27.9971 -5.88851 29.5254 1.50966 TIMING: 41199000 CPU: 2351.82, 0.00848896/step Wall: 2351.82, 0.00848896/step, 20.7531 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41199000 1875.9862 10409.0991 6761.6592 81.7830 -67608.6369 -657.7792 0.0000 0.0000 22023.2404 -27114.6482 311.2215 -49137.8886 -26937.2686 311.0115 -384.2304 -376.0549 311460.7466 18.7633 18.9822 PRESSURE: 41199500 555.551 -42.2458 -355.799 -42.2458 16.9224 -20.5203 -355.799 -20.5203 86.7897 GPRESSURE: 41199500 533.762 -8.90399 -61.9616 -70.4186 50.8005 59.2777 -356.304 -80.7284 108.664 PRESSAVG: 41199500 -0.895817 20.8976 7.37507 20.8976 28.5784 -15.0899 7.37507 -15.0899 -29.5018 GPRESSAVG: 41199500 -1.25531 20.5362 7.08096 19.892 27.669 -14.4376 8.26124 -15.9881 -28.9962 TIMING: 41199500 CPU: 2356.09, 0.00852733/step Wall: 2356.09, 0.00852734/step, 20.8458 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41199500 1851.6788 10309.9412 6772.5052 87.4231 -67484.2807 -757.6727 0.0000 0.0000 21913.7085 -27306.6967 309.6737 -49220.4052 -27135.5232 310.6476 219.7542 231.0754 312519.5291 -0.6064 -0.8609 WRITING COORDINATES TO DCD FILE AT STEP 41200000 WRITING COORDINATES TO RESTART FILE AT STEP 41200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41200000 56.9618 236.286 -343.591 236.286 252.356 99.2142 -343.591 99.2142 -443.878 GPRESSURE: 41200000 145.971 191.066 -476.523 264.482 194.287 43.0348 -304.542 229.38 -428.82 PRESSAVG: 41200000 -24.7081 -2.70796 -27.5176 -2.70796 23.7571 16.4048 -27.5176 16.4048 -29.7069 GPRESSAVG: 41200000 -27.056 -3.89896 -27.4413 -3.45228 22.6472 16.2355 -27.6747 18.9184 -30.3397 TIMING: 41200000 CPU: 2360.35, 0.00853125/step Wall: 2360.35, 0.00853125/step, 20.8542 hours remaining, 3760.609375 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: 41200000 1829.4286 10335.4713 6778.4127 90.4948 -67623.5812 -700.2549 0.0000 0.0000 22031.4306 -27258.5980 311.3373 -49290.0286 -27086.2614 309.7768 -44.8536 -29.5207 311481.1750 -10.2193 -11.5828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41200000 LDB: ============= START OF LOAD BALANCING ============== 2365.16 LDB: ============== END OF LOAD BALANCING =============== 2365.16 LDB: =============== DONE WITH MIGRATION ================ 2365.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2365.51 LDB: Largest compute 2960 load 0.040378 is 13.5% of average load 0.299336 LDB: Average compute 0.010206 is 3.4% of average load 0.299336 LDB: TIME 2365.51 LOAD: AVG 0.299336 MAX 0.324903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2365.52 LOAD: AVG 0.299336 MAX 0.324903 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2365.52 LOAD: AVG 0.299336 MAX 0.315517 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2365.52 LDB: =============== DONE WITH MIGRATION ================ 2365.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41200500 -591.647 122.571 -48.6993 122.571 -158.712 -409.725 -48.6993 -409.725 260.376 GPRESSURE: 41200500 -590.685 42.5278 108.473 21.0797 -179.174 -555.497 60.799 -135.592 330.266 PRESSAVG: 41200500 42.6817 -9.42917 -43.3469 -9.42917 -43.0803 83.0436 -43.3469 83.0436 -1.22274 GPRESSAVG: 41200500 42.1389 -9.92406 -43.3149 -12.0125 -44.9338 84.1683 -43.2098 84.2886 0.236312 TIMING: 41200500 CPU: 2364.63, 0.00856341/step Wall: 2364.63, 0.00856341/step, 20.9316 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41200500 1851.9751 10336.2723 6841.9150 80.5437 -67549.6415 -817.8881 0.0000 0.0000 21973.0734 -27283.7499 310.5126 -49256.8234 -27111.7862 310.3754 -163.3276 -146.5310 312634.2561 -0.5405 -0.8529 PRESSURE: 41201000 313.112 -57.8622 350.679 -57.8622 -278.642 -390.258 350.679 -390.258 -250.204 GPRESSURE: 41201000 278.447 -75.1798 215.271 128.747 -319.967 -314.106 130.128 -314.853 -206.388 PRESSAVG: 41201000 -11.4458 -4.42786 -73.6667 -4.42786 -15.041 27.6967 -73.6667 27.6967 -21.3627 GPRESSAVG: 41201000 -13.3222 -4.01436 -74.1832 -6.23541 -13.3946 27.12 -71.987 27.7242 -19.9665 TIMING: 41201000 CPU: 2368.87, 0.00848216/step Wall: 2368.87, 0.00848216/step, 20.7318 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41201000 1842.8138 10222.0406 6842.3795 91.1950 -67752.2103 -672.4777 0.0000 0.0000 21988.9563 -27437.3026 310.7370 -49426.2590 -27253.9862 309.9566 -71.9113 -82.6358 311331.4238 -15.9498 -15.5611 PRESSURE: 41201500 -488.211 -51.9439 -5.01841 -51.9439 -907.343 -56.3012 -5.01841 -56.3012 -349.227 GPRESSURE: 41201500 -654.129 -88.8121 -108.321 159.358 -672.702 -171.675 101.587 181.427 -343.128 PRESSAVG: 41201500 -42.5008 49.5404 7.51955 49.5404 30.0722 26.0725 7.51955 26.0725 3.61416 GPRESSAVG: 41201500 -42.2593 48.4141 6.29642 52.8218 30.2604 24.2391 8.80483 25.306 3.28887 TIMING: 41201500 CPU: 2373.13, 0.00851129/step Wall: 2373.13, 0.00851129/step, 20.8018 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41201500 1843.3271 10288.9905 6770.9928 78.6033 -67516.7268 -928.0309 0.0000 0.0000 21662.8187 -27800.0253 306.1282 -49462.8439 -27637.1533 309.3944 -581.5939 -556.6532 309222.1589 -2.9381 -2.9033 LDB: ============= START OF LOAD BALANCING ============== 2378.76 LDB: ============== END OF LOAD BALANCING =============== 2378.76 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2378.76 LDB: ============= START OF LOAD BALANCING ============== 2379.11 LDB: Largest compute 131 load 0.039666 is 13.2% of average load 0.300721 LDB: Average compute 0.010224 is 3.4% of average load 0.300721 LDB: TIME 2379.11 LOAD: AVG 0.300721 MAX 0.33298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2379.11 LOAD: AVG 0.300721 MAX 0.33298 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2379.12 LOAD: AVG 0.300721 MAX 0.316948 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2379.12 LDB: =============== DONE WITH MIGRATION ================ 2379.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41202000 509.583 -93.5454 231.503 -93.5454 410.859 36.4435 231.503 36.4435 303.417 GPRESSURE: 41202000 727.177 -69.3651 390.573 -35.4653 258.49 48.1288 442.397 182.473 276.99 PRESSAVG: 41202000 -28.5543 64.8538 -16.4083 64.8538 28.2713 39.8573 -16.4083 39.8573 -30.7871 GPRESSAVG: 41202000 -30.0253 64.0915 -16.517 66.5404 28.1876 41.5293 -15.2658 38.8385 -31.4792 TIMING: 41202000 CPU: 2377.4, 0.00854855/step Wall: 2377.4, 0.00854855/step, 20.8917 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41202000 1807.3791 10278.8376 6768.2409 90.1796 -67934.6388 -601.1432 0.0000 0.0000 22013.2340 -27577.9109 311.0801 -49591.1449 -27414.9115 307.8819 407.9527 420.8857 309081.2153 -10.3567 -11.1056 PRESSURE: 41202500 -433.041 139.779 -189.415 139.779 -321.345 -0.950493 -189.415 -0.950493 -187.452 GPRESSURE: 41202500 -499.053 107.418 -22.5421 269.948 -177.961 25.568 -144.851 -35.2066 -188.936 PRESSAVG: 41202500 47.8258 -27.8931 9.19745 -27.8931 -38.6455 -6.62394 9.19745 -6.62394 28.5846 GPRESSAVG: 41202500 46.7692 -28.9715 8.46203 -26.4794 -37.499 -6.57337 8.15248 -6.84569 29.2844 TIMING: 41202500 CPU: 2381.66, 0.00851691/step Wall: 2381.66, 0.00851691/step, 20.8132 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41202500 1889.7724 10388.3239 6805.7098 91.6185 -67456.3480 -952.6814 0.0000 0.0000 21966.4709 -27267.1340 310.4193 -49233.6050 -27106.9287 309.1382 -313.9457 -288.6497 310348.6279 12.5883 12.8515 PRESSURE: 41203000 92.8402 275.1 -189.635 275.1 -323.165 -22.9379 -189.635 -22.9379 -1139.47 GPRESSURE: 41203000 123.367 330.15 -256.705 260.793 -327.806 -184.67 -175.837 -88.7079 -1130.74 PRESSAVG: 41203000 12.3681 -19.1742 16.6649 -19.1742 -56.8971 34.4242 16.6649 34.4242 13.088 GPRESSAVG: 41203000 11.5046 -18.1331 18.3845 -20.499 -57.1946 33.7744 15.4547 33.2052 14.2719 TIMING: 41203000 CPU: 2385.93, 0.00853404/step Wall: 2385.93, 0.00853404/step, 20.8539 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41203000 1922.7370 10368.6254 6781.1195 84.3419 -67667.9642 -717.3577 0.0000 0.0000 21990.8373 -27237.6608 310.7636 -49228.4980 -27061.5508 311.0088 -456.5966 -445.0588 310154.9843 -10.4803 -10.4727 PRESSURE: 41203500 -52.3288 375.892 221.042 375.892 110.177 -122.176 221.042 -122.176 218.045 GPRESSURE: 41203500 -76.61 257.238 290.507 209.535 176.728 -131.496 -8.44943 -37.8037 244.737 PRESSAVG: 41203500 11.021 61.4848 19.3747 61.4848 -19.3366 28.5162 19.3747 28.5162 1.74374 GPRESSAVG: 41203500 10.7271 64.9643 18.6481 62.4971 -19.4188 27.6818 19.2009 30.1832 3.72036 TIMING: 41203500 CPU: 2390.16, 0.00846195/step Wall: 2390.16, 0.00846195/step, 20.6765 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41203500 1948.8902 10402.0791 6852.2965 84.8508 -67876.8163 -649.3770 0.0000 0.0000 22200.6711 -27037.4054 313.7289 -49238.0766 -26862.2112 311.8504 91.9646 114.9516 311100.2291 -2.1906 -1.6571 LDB: ============= START OF LOAD BALANCING ============== 2392.39 LDB: ============== END OF LOAD BALANCING =============== 2392.39 LDB: =============== DONE WITH MIGRATION ================ 2392.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2392.75 LDB: Largest compute 131 load 0.037148 is 12.1% of average load 0.306517 LDB: Average compute 0.010238 is 3.3% of average load 0.306517 LDB: TIME 2392.75 LOAD: AVG 0.306517 MAX 0.340974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.61 MB LDB: TIME 2392.76 LOAD: AVG 0.306517 MAX 0.340974 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: TIME 2392.76 LOAD: AVG 0.306517 MAX 0.323179 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.61 MB LDB: ============== END OF LOAD BALANCING =============== 2392.76 LDB: =============== DONE WITH MIGRATION ================ 2392.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41204000 477.79 747.834 -82.3443 747.834 402.249 451.447 -82.3443 451.447 -474.103 GPRESSURE: 41204000 574.713 577.757 -64.9949 685.97 359.109 315.045 -77.9956 533.815 -479.211 PRESSAVG: 41204000 57.091 10.5227 11.3874 10.5227 -16.7038 26.403 11.3874 26.403 4.83456 GPRESSAVG: 41204000 58.5909 10.0807 12.0115 11.8862 -15.6624 25.7981 13.7817 24.0499 2.64748 TIMING: 41204000 CPU: 2394.41, 0.00849046/step Wall: 2394.41, 0.00849046/step, 20.745 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41204000 1916.7050 10293.6340 6807.9370 76.9536 -67820.5627 -598.5905 0.0000 0.0000 21965.0522 -27358.8712 310.3992 -49323.9235 -27185.1961 310.9049 135.3119 151.5371 310445.7443 15.0739 15.1920 PRESSURE: 41204500 93.1312 538.578 345.148 538.578 1057.75 -346.549 345.148 -346.549 597.781 GPRESSURE: 41204500 216.268 457.439 217.789 135.785 1078.99 -105.846 395.286 -409.517 559.023 PRESSAVG: 41204500 15.5131 27.704 72.511 27.704 17.1514 -5.54069 72.511 -5.54069 -5.29132 GPRESSAVG: 41204500 15.4937 31.0314 70.6879 26.4489 17.939 -6.77514 70.7641 -4.34145 -5.9793 TIMING: 41204500 CPU: 2398.69, 0.00856229/step Wall: 2398.69, 0.00856229/step, 20.9193 hours remaining, 3760.609375 MB of memory in use. ENERGY: 41204500 1831.2910 10390.9235 6856.7810 81.0703 -68207.4849 -282.6086 0.0000 0.0000 22130.0371 -27199.9906 312.7307 -49330.0278 -27024.4179 310.6207 582.8879 618.0953 310320.7100 9.1244 9.1511 WRITING COORDINATES TO DCD FILE AT STEP 41205000 WRITING COORDINATES TO RESTART FILE AT STEP 41205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41205000 46.2636 -195.296 39.4857 -195.296 229.457 253.167 39.4857 253.167 126.459 GPRESSURE: 41205000 40.8358 -300.567 -9.88004 -85.621 229.32 332.77 39.0865 -144.07 147.718 PRESSAVG: 41205000 17.9049 -12.9853 -74.294 -12.9853 46.7993 -13.3521 -74.294 -13.3521 21.5525 GPRESSAVG: 41205000 18.8553 -13.911 -72.9911 -12.3208 46.9492 -14.6417 -74.5527 -14.3534 22.1683 TIMING: 41205000 CPU: 2403.01, 0.00864501/step Wall: 2403.01, 0.00864501/step, 21.1202 hours remaining, 3766.609375 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: 41205000 1872.1333 10443.2317 6839.0026 69.6211 -67881.6531 -584.0986 0.0000 0.0000 21849.8743 -27391.8887 308.7716 -49241.7631 -27223.2582 310.4118 134.0598 139.2913 309865.2487 28.7522 29.3243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41205000 LDB: ============= START OF LOAD BALANCING ============== 2406.13 LDB: ============== END OF LOAD BALANCING =============== 2406.13 LDB: =============== DONE WITH MIGRATION ================ 2406.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2406.48 LDB: Largest compute 2950 load 0.036669 is 12.4% of average load 0.296870 LDB: Average compute 0.010225 is 3.4% of average load 0.296870 LDB: TIME 2406.48 LOAD: AVG 0.29687 MAX 0.34012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.61 MB LDB: TIME 2406.49 LOAD: AVG 0.29687 MAX 0.34012 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: TIME 2406.49 LOAD: AVG 0.29687 MAX 0.313012 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: ============== END OF LOAD BALANCING =============== 2406.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2406.5 PRESSURE: 41205500 -409.012 260.652 -48.5772 260.652 -513.5 -51.6664 -48.5772 -51.6664 -292.374 GPRESSURE: 41205500 -523.54 251.02 67.957 183.251 -385.429 79.6151 -245.378 -1.05418 -218.622 PRESSAVG: 41205500 17.7771 -22.5276 9.25992 -22.5276 -25.1239 81.2753 9.25992 81.2753 10.412 GPRESSAVG: 41205500 20.7685 -19.5306 8.49033 -22.3906 -25.4727 78.1383 11.1389 81.902 10.3742 TIMING: 41205500 CPU: 2407.32, 0.00861971/step Wall: 2407.32, 0.00861971/step, 21.0572 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41205500 1887.9528 10390.5326 6812.0589 68.3487 -67806.4464 -592.7893 0.0000 0.0000 21975.5446 -27264.7982 310.5475 -49240.3428 -27091.9732 310.6859 -404.9621 -375.8634 310330.5304 1.0217 1.8900 PRESSURE: 41206000 -216.654 -87.4908 -233.904 -87.4908 -435.232 284.945 -233.904 284.945 -705.591 GPRESSURE: 41206000 -192.106 -197.258 -113.282 -96.6919 -396.635 517.863 -119.588 184.246 -703.239 PRESSAVG: 41206000 -63.4484 10.0253 4.42981 10.0253 27.3235 43.9367 4.42981 43.9367 -5.41637 GPRESSAVG: 41206000 -63.9945 9.08383 5.78298 11.0329 29.312 45.0648 4.47324 45.5331 -5.12461 TIMING: 41206000 CPU: 2411.57, 0.0085061/step Wall: 2411.57, 0.0085061/step, 20.7785 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41206000 1892.4527 10340.7320 6790.6629 88.6371 -67938.4821 -694.7667 0.0000 0.0000 22200.5243 -27320.2398 313.7268 -49520.7641 -27151.1524 310.5817 -452.4924 -430.6599 310162.8465 -13.8471 -13.2690 PRESSURE: 41206500 68.0785 647.882 233.984 647.882 24.344 -6.44844 233.984 -6.44844 159.651 GPRESSURE: 41206500 166.005 619.719 281.127 703.613 6.44987 -12.6976 73.6317 -101.051 152.949 PRESSAVG: 41206500 38.6631 28.2093 18.2658 28.2093 -9.97456 -28.4898 18.2658 -28.4898 3.23239 GPRESSAVG: 41206500 38.5137 29.8101 18.4 25.7249 -11.0223 -27.715 18.1218 -29.3086 3.7034 TIMING: 41206500 CPU: 2415.84, 0.00852428/step Wall: 2415.84, 0.00852428/step, 20.8217 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41206500 1875.5375 10389.3117 6785.4602 73.9787 -68057.9442 -366.3341 0.0000 0.0000 21813.1662 -27486.8241 308.2529 -49299.9903 -27324.4351 311.0396 84.0244 108.4679 310154.7122 10.6403 10.3983 LDB: ============= START OF LOAD BALANCING ============== 2419.78 LDB: ============== END OF LOAD BALANCING =============== 2419.78 LDB: =============== DONE WITH MIGRATION ================ 2419.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2420.12 LDB: Largest compute 952 load 0.038226 is 12.9% of average load 0.296764 LDB: Average compute 0.010225 is 3.4% of average load 0.296764 LDB: TIME 2420.12 LOAD: AVG 0.296764 MAX 0.324288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.61 MB LDB: TIME 2420.13 LOAD: AVG 0.296764 MAX 0.324288 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: TIME 2420.13 LOAD: AVG 0.296764 MAX 0.313013 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: ============== END OF LOAD BALANCING =============== 2420.13 LDB: =============== DONE WITH MIGRATION ================ 2420.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41207000 -337.517 -104.158 -352.673 -104.158 282.336 -580.15 -352.673 -580.15 58.4253 GPRESSURE: 41207000 -305.077 -357.427 -388.999 48.9352 224.457 -642.588 -324.967 -651.107 102.874 PRESSAVG: 41207000 48.3513 37.6632 8.73314 37.6632 -24.8212 -45.6248 8.73314 -45.6248 4.85451 GPRESSAVG: 41207000 48.146 36.7982 9.8244 38.2035 -24.5114 -46.0399 11.7472 -45.9873 5.45929 TIMING: 41207000 CPU: 2420.1, 0.00853026/step Wall: 2420.1, 0.00853026/step, 20.8352 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41207000 1868.5397 10278.4962 6796.5717 70.4588 -67817.7226 -730.4464 0.0000 0.0000 21962.2695 -27571.8331 310.3599 -49534.1026 -27402.5683 310.0695 1.0813 7.4181 310015.2680 9.4615 9.6980 PRESSURE: 41207500 -8.03478 186.187 -333.973 186.187 -325.12 394.974 -333.973 394.974 -149.93 GPRESSURE: 41207500 -87.3736 295.614 -118.838 283.67 -141.394 371.587 -210.261 175.642 -172.249 PRESSAVG: 41207500 -16.8283 -40.1589 42.0585 -40.1589 25.8566 -45.5505 42.0585 -45.5505 24.6428 GPRESSAVG: 41207500 -16.1415 -40.6995 41.112 -42.8297 26.3169 -48.419 42.2912 -45.8107 24.2161 TIMING: 41207500 CPU: 2424.4, 0.00858967/step Wall: 2424.4, 0.00858967/step, 20.9791 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41207500 1874.4655 10309.1811 6838.6613 83.9480 -67909.8996 -613.0164 0.0000 0.0000 21922.7820 -27493.8781 309.8019 -49416.6602 -27313.6982 310.6453 -161.0284 -133.6722 310841.8644 11.2237 11.4638 PRESSURE: 41208000 44.4788 476.067 -353.214 476.067 -424.966 248.729 -353.214 248.729 391.793 GPRESSURE: 41208000 120.433 290.987 -193.943 492.918 -433.753 139.852 -446.596 204.544 323.581 PRESSAVG: 41208000 -20.3716 17.8077 29.9854 17.8077 -8.27981 -42.1239 29.9854 -42.1239 -7.4476 GPRESSAVG: 41208000 -19.935 15.5257 31.4083 17.3994 -8.16647 -41.41 27.5618 -43.3219 -9.31524 TIMING: 41208000 CPU: 2428.65, 0.00851882/step Wall: 2428.65, 0.00851882/step, 20.8049 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41208000 1886.7080 10463.8503 6817.9178 88.5564 -67892.6833 -516.4795 0.0000 0.0000 21779.1833 -27372.9471 307.7726 -49152.1303 -27196.3652 310.4132 3.7685 3.4205 311199.8733 -12.0330 -12.4722 LDB: ============= START OF LOAD BALANCING ============== 2433.45 LDB: ============== END OF LOAD BALANCING =============== 2433.45 LDB: =============== DONE WITH MIGRATION ================ 2433.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2433.81 LDB: Largest compute 134 load 0.037666 is 12.5% of average load 0.301986 LDB: Average compute 0.010200 is 3.4% of average load 0.301986 LDB: TIME 2433.81 LOAD: AVG 0.301986 MAX 0.328521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.61 MB LDB: TIME 2433.81 LOAD: AVG 0.301986 MAX 0.328521 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: TIME 2433.82 LOAD: AVG 0.301986 MAX 0.318087 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: ============== END OF LOAD BALANCING =============== 2433.82 LDB: =============== DONE WITH MIGRATION ================ 2433.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41208500 -84.6753 258.796 63.9008 258.796 -40.2741 247.92 63.9008 247.92 -55.782 GPRESSURE: 41208500 -215.836 133.968 58.5796 -23.8824 -120.151 124.125 91.8802 252.383 217.742 PRESSAVG: 41208500 13.9737 19.8817 -3.15583 19.8817 -5.75918 -22.3855 -3.15583 -22.3855 -7.50518 GPRESSAVG: 41208500 14.0546 20.2323 -2.15553 18.9608 -5.62618 -21.872 -5.42019 -21.8465 -7.65392 TIMING: 41208500 CPU: 2432.93, 0.00854596/step Wall: 2432.93, 0.00854596/step, 20.87 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41208500 1797.6485 10283.4823 6795.1478 78.4609 -67523.8671 -739.4236 0.0000 0.0000 21997.3387 -27311.2125 310.8555 -49308.5512 -27140.9914 309.8254 -60.2438 -39.4151 312373.7828 0.2365 0.2582 PRESSURE: 41209000 748.246 -81.998 336.328 -81.998 83.342 -151.175 336.328 -151.175 -361.098 GPRESSURE: 41209000 583.551 -147.107 263.357 -302.917 125.133 -122.13 118.003 -84.9262 -226.244 PRESSAVG: 41209000 52.8203 -7.32219 77.3705 -7.32219 -36.4079 -54.6153 77.3705 -54.6153 4.65929 GPRESSAVG: 41209000 51.5364 -5.30457 76.3165 -4.80315 -35.2947 -55.4479 79.7312 -52.8716 3.49819 TIMING: 41209000 CPU: 2437.19, 0.00852005/step Wall: 2437.19, 0.00852005/step, 20.8055 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41209000 1841.5564 10396.3700 6813.1634 80.6415 -67760.8696 -558.3053 0.0000 0.0000 21991.9801 -27195.4636 310.7798 -49187.4436 -27028.8088 309.6533 156.8301 160.8133 310888.1764 7.0239 6.5800 PRESSURE: 41209500 147.522 209.374 51.5015 209.374 495.099 222.002 51.5015 222.002 510.964 GPRESSURE: 41209500 194.825 278.741 -93.1333 316.995 515.628 190.786 183.626 -3.41588 534.618 PRESSAVG: 41209500 -20.5674 47.9043 7.41219 47.9043 -12.1324 6.32655 7.41219 6.32655 14.1654 GPRESSAVG: 41209500 -20.5806 46.3591 9.12729 48.0427 -13.3386 7.8063 7.31403 4.60821 14.1795 TIMING: 41209500 CPU: 2441.49, 0.00860872/step Wall: 2441.49, 0.00860872/step, 21.0208 hours remaining, 3766.609375 MB of memory in use. ENERGY: 41209500 1831.9474 10237.4644 6837.1971 93.5676 -67656.0113 -566.0866 0.0000 0.0000 21924.2973 -27297.6241 309.8233 -49221.9214 -27130.0654 310.2239 384.5286 415.0235 312597.7102 -6.1781 -6.5799 LDB: ============= START OF LOAD BALANCING ============== 2447.12 LDB: ============== END OF LOAD BALANCING =============== 2447.12 LDB: =============== DONE WITH MIGRATION ================ 2447.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2447.46 LDB: Largest compute 137 load 0.038596 is 13.0% of average load 0.297938 LDB: Average compute 0.010175 is 3.4% of average load 0.297938 LDB: TIME 2447.46 LOAD: AVG 0.297938 MAX 0.322747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.61 MB LDB: TIME 2447.47 LOAD: AVG 0.297938 MAX 0.322747 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: TIME 2447.47 LOAD: AVG 0.297938 MAX 0.314142 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.61 MB LDB: ============== END OF LOAD BALANCING =============== 2447.47 LDB: =============== DONE WITH MIGRATION ================ 2447.47 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41210000 WRITING COORDINATES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41210000 -315.122 424.135 -144.184 424.135 84.6429 -510.516 -144.184 -510.516 280.962 GPRESSURE: 41210000 -274.401 328.654 -290.85 178.587 158 -513.427 -195.037 -382.752 219.724 PRESSAVG: 41210000 -20.305 -53.7519 -11.798 -53.7519 -15.7956 -59.4891 -11.798 -59.4891 -1.34093 GPRESSAVG: 41210000 -19.639 -54.0696 -12.8302 -54.5065 -15.6584 -59.7357 -11.7413 -59.7958 -0.316838 TIMING: 41210000 CPU: 2445.78, 0.00857275/step Wall: 2445.78, 0.00857275/step, 20.9318 hours remaining, 3772.609375 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: 41210000 1850.9227 10217.5727 6834.4682 91.4408 -67736.8995 -575.5164 0.0000 0.0000 21981.5482 -27336.4633 310.6324 -49318.0115 -27161.3733 309.9606 16.8276 34.4411 312039.2725 -12.4805 -11.8714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41210000 PRESSURE: 41210500 -323.072 100.289 -148.249 100.289 356.955 268.03 -148.249 268.03 88.8506 GPRESSURE: 41210500 -297.37 -215.423 -369.056 258.769 497.132 395.613 -88.2943 283.604 -27.4047 PRESSAVG: 41210500 8.49793 5.72173 9.32869 5.72173 -41.4624 -94.6924 9.32869 -94.6924 -4.68584 GPRESSAVG: 41210500 8.83383 6.14508 8.86045 5.1067 -42.8905 -96.2213 7.09532 -93.4632 -5.40649 TIMING: 41210500 CPU: 2450.03, 0.00850353/step Wall: 2450.03, 0.00850353/step, 20.7616 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41210500 1830.5754 10312.3035 6835.6210 84.5939 -67698.5972 -671.8795 0.0000 0.0000 21871.7835 -27435.5995 309.0812 -49307.3830 -27261.4129 309.3695 40.9113 57.4525 311237.4283 -12.5501 -13.1544 PRESSURE: 41211000 -179.484 330.928 492.918 330.928 -279.511 -62.5436 492.918 -62.5436 271.849 GPRESSURE: 41211000 -122.471 204.331 477.839 229.544 -253.817 2.00703 445.9 -163.276 163.483 PRESSAVG: 41211000 -33.8483 -45.0187 -15.2664 -45.0187 46.4771 -51.0205 -15.2664 -51.0205 -1.38561 GPRESSAVG: 41211000 -35.3566 -45.1236 -16.6156 -46.043 49.1811 -50.8486 -15.4259 -52.7083 -2.45553 TIMING: 41211000 CPU: 2454.32, 0.00857274/step Wall: 2454.32, 0.00857274/step, 20.9294 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41211000 1870.6301 10410.1360 6779.4554 89.9910 -67772.2880 -665.6114 0.0000 0.0000 22163.6404 -27124.0465 313.2056 -49287.6869 -26948.3060 310.5220 -62.3818 -70.9351 309810.5612 3.7477 3.7897 PRESSURE: 41211500 240.609 191.684 -28.5914 191.684 -119.594 267.668 -28.5914 267.668 46.2095 GPRESSURE: 41211500 158.101 -20.5985 150.509 107.463 -83.1358 139.705 -13.2749 279.158 137.86 PRESSAVG: 41211500 -52.6393 -67.0048 0.353165 -67.0048 45.6367 -28.2964 0.353165 -28.2964 -13.9431 GPRESSAVG: 41211500 -51.5365 -67.038 2.42202 -66.4859 46.6559 -29.6079 -0.25934 -28.8371 -12.3882 TIMING: 41211500 CPU: 2458.6, 0.00856105/step Wall: 2458.6, 0.00856105/step, 20.8997 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41211500 1882.6014 10360.3218 6784.7276 78.6017 -67820.2635 -479.1691 0.0000 0.0000 21983.9805 -27209.1996 310.6667 -49193.1801 -27048.1397 311.1161 55.7417 70.9415 310417.9867 -6.9819 -5.7562 LDB: ============= START OF LOAD BALANCING ============== 2460.83 LDB: ============== END OF LOAD BALANCING =============== 2460.83 LDB: =============== DONE WITH MIGRATION ================ 2460.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2461.18 LDB: Largest compute 137 load 0.040851 is 13.5% of average load 0.302734 LDB: Average compute 0.010210 is 3.4% of average load 0.302734 LDB: TIME 2461.19 LOAD: AVG 0.302734 MAX 0.328855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.61 MB LDB: TIME 2461.19 LOAD: AVG 0.302734 MAX 0.328855 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3772.61 MB LDB: TIME 2461.19 LOAD: AVG 0.302734 MAX 0.319074 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3772.61 MB LDB: ============== END OF LOAD BALANCING =============== 2461.2 LDB: =============== DONE WITH MIGRATION ================ 2461.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41212000 88.7053 -255.342 53.9095 -255.342 32.8055 -334.087 53.9095 -334.087 -132.424 GPRESSURE: 41212000 63.1098 -334.136 22.7131 -15.1784 16.3149 -233.34 271.549 -185.033 -135.591 PRESSAVG: 41212000 33.6422 -14.7559 36.026 -14.7559 -12.6396 -102.244 36.026 -102.244 -23.594 GPRESSAVG: 41212000 33.2802 -15.0523 35.3391 -15.5299 -10.3805 -101.938 35.4421 -103.979 -22.2292 TIMING: 41212000 CPU: 2462.9, 0.00859706/step Wall: 2462.9, 0.00859707/step, 20.9864 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41212000 1892.7867 10463.6609 6879.3637 81.4235 -67994.5429 -426.1566 0.0000 0.0000 22035.1263 -27068.3385 311.3895 -49103.4648 -26895.8872 310.7939 -3.6376 -18.7223 311164.2471 -0.8638 0.2235 PRESSURE: 41212500 268.07 -205.88 -326.616 -205.88 -124.29 25.1721 -326.616 25.1721 349.167 GPRESSURE: 41212500 502.481 -157.061 -273.204 -224.623 -122.503 32.5528 -249.533 82.995 252.069 PRESSAVG: 41212500 2.95799 -33.1962 -26.2203 -33.1962 34.468 -33.2762 -26.2203 -33.2762 -2.66879 GPRESSAVG: 41212500 4.35657 -32.9605 -26.1254 -34.6152 33.1482 -33.0656 -24.3505 -34.2644 -3.20406 TIMING: 41212500 CPU: 2467.14, 0.00849659/step Wall: 2467.14, 0.00849659/step, 20.7399 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41212500 1862.1383 10524.1214 6876.8822 81.9665 -67454.9235 -790.8228 0.0000 0.0000 22049.4304 -26851.2074 311.5916 -48900.6378 -26683.4470 312.3458 164.3155 210.6822 311931.1648 11.5857 11.4336 PRESSURE: 41213000 -303.319 196.141 353.773 196.141 -581.937 158.349 353.773 158.349 -640.249 GPRESSURE: 41213000 -262.208 274.159 374.785 193.197 -496.017 152.947 415.738 72.4004 -748.233 PRESSAVG: 41213000 -5.39275 -38.7699 -59.1343 -38.7699 40.2341 -12.4502 -59.1343 -12.4502 6.50968 GPRESSAVG: 41213000 -4.11829 -40.065 -59.4978 -38.134 40.6485 -11.993 -59.2094 -11.5799 6.53763 TIMING: 41213000 CPU: 2471.37, 0.00844732/step Wall: 2471.37, 0.00844732/step, 20.6185 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41213000 1875.3100 10207.4487 6868.4824 85.8888 -67707.7910 -752.4999 0.0000 0.0000 21947.1178 -27476.0432 310.1458 -49423.1610 -27301.8117 310.8591 -508.5017 -502.1529 311565.0916 13.7837 14.3560 LDB: ============= START OF LOAD BALANCING ============== 2474.45 LDB: ============== END OF LOAD BALANCING =============== 2474.45 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2474.45 LDB: ============= START OF LOAD BALANCING ============== 2474.79 LDB: Largest compute 754 load 0.042423 is 14.3% of average load 0.296751 LDB: Average compute 0.010205 is 3.4% of average load 0.296751 LDB: TIME 2474.79 LOAD: AVG 0.296751 MAX 0.327716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.61 MB LDB: TIME 2474.79 LOAD: AVG 0.296751 MAX 0.327716 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3772.61 MB LDB: TIME 2474.79 LOAD: AVG 0.296751 MAX 0.312034 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3772.61 MB LDB: ============== END OF LOAD BALANCING =============== 2474.8 LDB: =============== DONE WITH MIGRATION ================ 2474.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41213500 -17.7126 -19.7808 -138.363 -19.7808 310.659 -74.8274 -138.363 -74.8274 -31.1467 GPRESSURE: 41213500 135.98 97.2961 -38.4648 -89.0154 241.665 -73.8759 234.49 -198.775 -43.7435 PRESSAVG: 41213500 -18.3579 -8.51258 -61.8061 -8.51258 17.2632 -11.8986 -61.8061 -11.8986 6.18747 GPRESSAVG: 41213500 -18.172 -8.62873 -62.218 -12.8678 17.1762 -9.62503 -62.096 -11.6693 5.50079 TIMING: 41213500 CPU: 2475.65, 0.00857003/step Wall: 2475.65, 0.00857003/step, 20.9168 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41213500 1861.2326 10338.6775 6888.3630 91.5185 -67697.8185 -814.5605 0.0000 0.0000 21951.6382 -27380.9491 310.2097 -49332.5873 -27205.7624 309.7432 87.2665 111.3005 309257.0462 1.6976 1.5017 PRESSURE: 41214000 -436.521 -16.468 -317.439 -16.468 315.652 317.485 -317.439 317.485 130.254 GPRESSURE: 41214000 -335.043 33.626 -318.51 -125.888 367.011 202.103 -336.367 235.033 60.2555 PRESSAVG: 41214000 -12.939 -19.7781 -23.4612 -19.7781 -0.00798858 -3.26853 -23.4612 -3.26853 6.13954 GPRESSAVG: 41214000 -11.5932 -21.0757 -23.7099 -18.4411 1.21842 -4.81893 -24.6549 -2.96337 5.7867 TIMING: 41214000 CPU: 2479.89, 0.00847075/step Wall: 2479.89, 0.00847074/step, 20.6733 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41214000 1881.6986 10337.9696 6828.8972 78.4204 -67656.9670 -604.3347 0.0000 0.0000 22226.1259 -26908.1899 314.0886 -49134.3159 -26724.6021 311.2951 3.1286 30.7414 310734.6099 -2.2691 -1.5293 PRESSURE: 41214500 17.9275 -0.49107 57.7495 -0.49107 -0.572972 149.102 57.7495 149.102 -162.498 GPRESSURE: 41214500 20.1996 97.0276 -46.175 -176.121 103.81 -1.79856 -50.6177 317.852 -171.243 PRESSAVG: 41214500 -55.1161 -20.4583 0.86736 -20.4583 71.3872 53.779 0.86736 53.779 -2.28433 GPRESSAVG: 41214500 -56.7174 -20.3047 2.4055 -20.4844 73.2483 56.9677 1.18309 54.3851 -2.37711 TIMING: 41214500 CPU: 2484.1, 0.00842954/step Wall: 2484.1, 0.00842955/step, 20.5716 hours remaining, 3772.609375 MB of memory in use. ENERGY: 41214500 1890.8873 10418.3075 6822.1237 73.6508 -67676.2798 -581.9826 0.0000 0.0000 21876.1005 -27177.1926 309.1422 -49053.2931 -27009.3815 311.8500 -48.3813 -15.7445 311782.9053 4.6622 4.7179 LDB: ============= START OF LOAD BALANCING ============== 2488.04 LDB: ============== END OF LOAD BALANCING =============== 2488.04 LDB: =============== DONE WITH MIGRATION ================ 2488.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2488.38 LDB: Largest compute 1400 load 0.037898 is 12.5% of average load 0.303010 LDB: Average compute 0.010215 is 3.4% of average load 0.303010 LDB: TIME 2488.39 LOAD: AVG 0.30301 MAX 0.330101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.61 MB LDB: TIME 2488.39 LOAD: AVG 0.30301 MAX 0.330101 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3772.61 MB LDB: TIME 2488.39 LOAD: AVG 0.30301 MAX 0.319523 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3772.61 MB LDB: ============== END OF LOAD BALANCING =============== 2488.4 LDB: =============== DONE WITH MIGRATION ================ 2488.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41215000 WRITING COORDINATES TO RESTART FILE AT STEP 41215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41215000 -286.424 114.142 -249.176 114.142 -118.234 241.862 -249.176 241.862 -84.3714 GPRESSURE: 41215000 -100.165 233.833 -136.113 220.119 -257.475 112.194 -97.789 278.561 -76.1521 PRESSAVG: 41215000 -11.8216 -16.1824 16.1287 -16.1824 31.4539 -28.7759 16.1287 -28.7759 23.1482 GPRESSAVG: 41215000 -11.2005 -16.1759 16.3083 -18.3911 31.2101 -28.4877 16.7839 -29.7561 23.7053 TIMING: 41215000 CPU: 2488.38, 0.00854759/step Wall: 2488.38, 0.00854759/step, 20.8585 hours remaining, 3778.609375 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: 41215000 1908.5703 10431.7479 6809.2157 74.6876 -67887.5871 -556.7015 0.0000 0.0000 22158.9882 -27061.0788 313.1399 -49220.0670 -26886.6168 311.4087 -163.0100 -144.5972 311498.1045 14.2602 14.5716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41215000 PRESSURE: 41215500 -314.145 -9.69282 -112.904 -9.69282 -72.1093 6.46339 -112.904 6.46339 -273.449 GPRESSURE: 41215500 -250.123 8.56718 -156.991 -14.5385 -63.3686 -12.2482 -286.802 32.4792 -231.061 PRESSAVG: 41215500 1.49593 -42.7301 -83.1019 -42.7301 3.72124 28.0562 -83.1019 28.0562 -17.3175 GPRESSAVG: 41215500 2.63251 -41.2209 -81.8776 -41.1508 4.75777 29.0816 -84.2752 26.496 -17.838 TIMING: 41215500 CPU: 2492.63, 0.00849852/step Wall: 2492.63, 0.00849852/step, 20.7376 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41215500 1857.0985 10429.2301 6848.8907 79.2418 -67645.6713 -688.6038 0.0000 0.0000 21949.7488 -27170.0652 310.1830 -49119.8140 -27001.2886 311.1488 -219.9010 -181.5177 311795.6038 -4.0335 -3.4826 PRESSURE: 41216000 406.534 449.725 -70.7567 449.725 117.975 -224.2 -70.7567 -224.2 727.853 GPRESSURE: 41216000 360.023 380.887 -225.81 362.744 272.64 -209.095 -116.497 -281.752 612.936 PRESSAVG: 41216000 -17.8478 -0.0907021 14.4127 -0.0907021 14.1662 -14.0854 14.4127 -14.0854 -6.44532 GPRESSAVG: 41216000 -17.0749 -0.28796 12.6609 -1.04523 14.6822 -15.5039 15.3169 -12.0139 -5.15151 TIMING: 41216000 CPU: 2496.81, 0.00837197/step Wall: 2496.81, 0.00837197/step, 20.4276 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41216000 1878.3719 10315.7060 6863.2414 74.1420 -67755.6736 -471.1001 0.0000 0.0000 21751.5176 -27343.7949 307.3817 -49095.3125 -27172.0148 310.0665 417.4543 415.1997 310395.5662 -3.3756 -2.5147 LDB: ============= START OF LOAD BALANCING ============== 2501.61 LDB: ============== END OF LOAD BALANCING =============== 2501.61 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2501.61 LDB: ============= START OF LOAD BALANCING ============== 2501.95 LDB: Largest compute 143 load 0.035987 is 12.2% of average load 0.296057 LDB: Average compute 0.010182 is 3.4% of average load 0.296057 LDB: TIME 2501.95 LOAD: AVG 0.296057 MAX 0.32338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2501.95 LOAD: AVG 0.296057 MAX 0.32338 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2501.96 LOAD: AVG 0.296057 MAX 0.311804 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2501.96 LDB: =============== DONE WITH MIGRATION ================ 2501.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41216500 18.7557 -148.422 74.1677 -148.422 30.5136 180.945 74.1677 180.945 212.951 GPRESSURE: 41216500 53.2782 -219.224 82.0309 -202.477 117.144 256.238 -140.549 107.81 195.451 PRESSAVG: 41216500 2.20432 -12.8408 -10.8923 -12.8408 4.28831 -46.0568 -10.8923 -46.0568 -1.61852 GPRESSAVG: 41216500 3.37399 -12.3591 -9.62159 -10.1614 3.8645 -44.3204 -10.895 -47.5698 -1.69285 TIMING: 41216500 CPU: 2501.09, 0.00855418/step Wall: 2501.09, 0.00855418/step, 20.871 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41216500 1877.3700 10344.0667 6831.4467 72.5722 -67639.1072 -588.5497 0.0000 0.0000 22029.8871 -27072.3142 311.3155 -49102.2014 -26891.1543 311.5557 87.4069 121.9578 311430.1886 1.6247 1.8485 PRESSURE: 41217000 -133.372 -201.721 -293.829 -201.721 -464.724 58.0598 -293.829 58.0598 -854.893 GPRESSURE: 41217000 -140.53 -178.095 -278.283 -98.0888 -434.133 201.117 -31.9535 182.827 -808.721 PRESSAVG: 41217000 -22.0254 -5.52941 -13.6656 -5.52941 10.7137 -26.6162 -13.6656 -26.6162 -3.78179 GPRESSAVG: 41217000 -21.4418 -4.56434 -13.23 -6.12142 9.89252 -26.8988 -14.679 -27.2047 -3.46283 TIMING: 41217000 CPU: 2505.39, 0.00861144/step Wall: 2505.39, 0.00861144/step, 21.0095 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41217000 1902.2384 10281.2592 6886.9318 97.7000 -67831.9010 -590.8289 0.0000 0.0000 21880.1813 -27374.4192 309.1999 -49254.6006 -27192.1642 310.7295 -484.3297 -461.1281 311917.7748 -5.0311 -5.0041 PRESSURE: 41217500 -210.252 161.48 -500.088 161.48 -944.437 -118.707 -500.088 -118.707 -459.651 GPRESSURE: 41217500 -106.389 -32.325 -506.334 216.423 -814.82 26.2473 -284.547 -184.507 -651.66 PRESSAVG: 41217500 41.9408 -13.3106 27.4675 -13.3106 -17.998 -32.5802 27.4675 -32.5802 -14.1459 GPRESSAVG: 41217500 41.8665 -13.003 23.7608 -15.3213 -18.0926 -33.5031 27.9256 -32.8767 -16.2489 TIMING: 41217500 CPU: 2509.69, 0.00859525/step Wall: 2509.69, 0.00859525/step, 20.9688 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41217500 1923.4500 10473.0308 6855.0569 78.7208 -67920.4936 -605.1342 0.0000 0.0000 21911.7274 -27283.6418 309.6457 -49195.3692 -27115.1059 310.1037 -538.1134 -524.2900 312394.7499 3.2656 2.5083 LDB: ============= START OF LOAD BALANCING ============== 2515.37 LDB: ============== END OF LOAD BALANCING =============== 2515.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2515.37 LDB: ============= START OF LOAD BALANCING ============== 2515.72 LDB: Largest compute 94 load 0.039172 is 13.2% of average load 0.296898 LDB: Average compute 0.010235 is 3.4% of average load 0.296898 LDB: TIME 2515.72 LOAD: AVG 0.296898 MAX 0.32557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2515.72 LOAD: AVG 0.296898 MAX 0.32557 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2515.73 LOAD: AVG 0.296898 MAX 0.312939 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2515.73 LDB: =============== DONE WITH MIGRATION ================ 2515.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41218000 -204.179 247.484 -417.945 247.484 -34.1704 -2.65843 -417.945 -2.65843 457.867 GPRESSURE: 41218000 -299.459 226.993 -337.955 180.057 62.0574 63.8676 -195.75 -84.97 473.172 PRESSAVG: 41218000 72.6887 -26.9197 -31.5451 -26.9197 -29.4463 32.8409 -31.5451 32.8409 30.1116 GPRESSAVG: 41218000 71.9878 -26.6502 -31.3139 -26.8137 -26.0533 31.5241 -33.7779 34.3195 30.0218 TIMING: 41218000 CPU: 2514.02, 0.00865891/step Wall: 2514.02, 0.00865891/step, 21.1229 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41218000 1876.6914 10472.0968 6785.4189 83.7597 -67896.3499 -679.9840 0.0000 0.0000 21874.2814 -27484.0858 309.1165 -49358.3672 -27314.4711 309.6553 73.1724 78.5903 309792.5082 24.4513 25.3188 PRESSURE: 41218500 -368.286 180.321 272.069 180.321 -164.466 -487.624 272.069 -487.624 -732.917 GPRESSURE: 41218500 -384.736 183.574 181.102 183.553 -173.975 -650.332 267.163 -266.75 -626.66 PRESSAVG: 41218500 116.043 -8.61374 0.0579067 -8.61374 -49.288 -41.7818 0.0579067 -41.7818 -3.59194 GPRESSAVG: 41218500 115.431 -10.173 1.4643 -5.09021 -51.4709 -39.9813 -0.271331 -41.78 -3.49693 TIMING: 41218500 CPU: 2518.25, 0.0084613/step Wall: 2518.25, 0.0084613/step, 20.6397 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41218500 1911.5416 10394.8531 6821.5646 88.7042 -67913.6468 -726.6782 0.0000 0.0000 22030.6671 -27392.9944 311.3265 -49423.6615 -27223.0739 309.3217 -421.8896 -395.1232 310841.6347 21.0543 20.1543 PRESSURE: 41219000 342.608 -54.6631 -172.177 -54.6631 126.89 -233.366 -172.177 -233.366 829.708 GPRESSURE: 41219000 409.316 186.091 -166.574 -139.481 27.1302 -236.165 -67.021 -265.561 892.692 PRESSAVG: 41219000 33.8376 -55.6439 -65.8669 -55.6439 -21.406 38.4958 -65.8669 38.4958 15.5669 GPRESSAVG: 41219000 33.9258 -54.5898 -66.4877 -56.3426 -21.3677 38.003 -66.773 36.6373 14.6645 TIMING: 41219000 CPU: 2522.48, 0.00844855/step Wall: 2522.48, 0.00844855/step, 20.6074 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41219000 1860.8430 10298.1960 6832.4027 82.1177 -67681.1697 -561.9019 0.0000 0.0000 22053.6055 -27115.9067 311.6506 -49169.5122 -26934.6924 310.7675 433.0687 443.0459 312411.0288 9.3328 9.0742 PRESSURE: 41219500 42.3537 -249.251 71.1397 -249.251 -72.143 313.285 71.1397 313.285 249.284 GPRESSURE: 41219500 -29.3993 -401.547 -26.5511 -154.622 -22.082 227.079 -52.2369 282.163 350.817 PRESSAVG: 41219500 21.8075 -37.9506 -44.2705 -37.9506 -47.0567 5.14848 -44.2705 5.14848 -31.4571 GPRESSAVG: 41219500 23.167 -37.0771 -44.0667 -37.6311 -45.6381 5.54495 -43.6726 5.5755 -32.7394 TIMING: 41219500 CPU: 2526.74, 0.00851975/step Wall: 2526.74, 0.00851975/step, 20.7799 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41219500 1867.3889 10446.3413 6812.6335 82.6740 -67822.3987 -716.1419 0.0000 0.0000 21870.7719 -27458.7311 309.0669 -49329.5030 -27288.2468 309.2375 73.1648 99.7786 310801.0175 -18.9021 -18.4035 LDB: ============= START OF LOAD BALANCING ============== 2528.97 LDB: ============== END OF LOAD BALANCING =============== 2528.97 LDB: =============== DONE WITH MIGRATION ================ 2528.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2529.31 LDB: Largest compute 754 load 0.038614 is 13.0% of average load 0.297164 LDB: Average compute 0.010215 is 3.4% of average load 0.297164 LDB: TIME 2529.31 LOAD: AVG 0.297164 MAX 0.326908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2529.31 LOAD: AVG 0.297164 MAX 0.326908 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2529.31 LOAD: AVG 0.297164 MAX 0.313144 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2529.32 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2529.32 WRITING COORDINATES TO DCD FILE AT STEP 41220000 WRITING COORDINATES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41220000 -874.027 -94.5147 -96.5099 -94.5147 -31.0188 -11.9446 -96.5099 -11.9446 -807.721 GPRESSURE: 41220000 -707.514 -76.687 -247.816 -149.785 -190.972 100.16 -39.1874 5.80868 -795.534 PRESSAVG: 41220000 3.18678 19.8678 -24.6464 19.8678 13.571 21.3912 -24.6464 21.3912 -4.18986 GPRESSAVG: 41220000 2.53097 21.3114 -23.1188 19.6679 12.1369 23.8949 -23.8357 21.6262 -4.51209 TIMING: 41220000 CPU: 2530.99, 0.00850799/step Wall: 2530.99, 0.00850799/step, 20.75 hours remaining, 3778.609375 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: 41220000 1925.9691 10291.8813 6869.1484 79.8052 -67650.1425 -763.8135 0.0000 0.0000 21800.2821 -27446.8698 308.0708 -49247.1520 -27278.3404 309.0037 -570.9223 -564.6735 311041.1352 4.1893 3.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41220000 PRESSURE: 41220500 293.275 -148.495 -206.949 -148.495 263.347 -447.272 -206.949 -447.272 539.574 GPRESSURE: 41220500 298.66 -195.803 -107.17 -25.2066 277.55 -440.798 -299.642 -489.148 523.137 PRESSAVG: 41220500 34.7973 -72.0257 3.8002 -72.0257 11.8192 -64.2937 3.8002 -64.2937 25.769 GPRESSAVG: 41220500 34.6133 -73.3649 3.29659 -71.1082 12.6724 -63.5749 2.43666 -62.1347 25.3457 TIMING: 41220500 CPU: 2535.25, 0.00851477/step Wall: 2535.25, 0.00851477/step, 20.7654 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41220500 1865.4999 10463.9177 6873.6236 85.2897 -68190.8450 -498.5645 0.0000 0.0000 21875.1623 -27525.9162 309.1290 -49401.0785 -27359.9987 308.8421 365.3988 366.4490 310335.8902 24.1285 24.2105 PRESSURE: 41221000 -80.6669 -258.698 19.6001 -258.698 110.497 404.933 19.6001 404.933 188.804 GPRESSURE: 41221000 -20.7667 -255.242 141.894 -265.399 119.721 267.138 107.916 333.426 156.897 PRESSAVG: 41221000 -24.9139 -73.1909 -18.7927 -73.1909 0.18049 -11.947 -18.7927 -11.947 -21.2204 GPRESSAVG: 41221000 -24.6186 -71.4906 -19.434 -73.7753 -1.49676 -14.5876 -17.7452 -11.0222 -22.1498 TIMING: 41221000 CPU: 2539.54, 0.00858279/step Wall: 2539.54, 0.00858279/step, 20.9301 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41221000 1868.7763 10433.2553 6859.0999 82.0738 -67998.4147 -489.0120 0.0000 0.0000 22107.2717 -27136.9497 312.4090 -49244.2214 -26970.4539 310.0939 72.8777 85.2836 311598.2733 -15.3179 -16.0884 LDB: ============= START OF LOAD BALANCING ============== 2542.62 LDB: ============== END OF LOAD BALANCING =============== 2542.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2542.62 LDB: ============= START OF LOAD BALANCING ============== 2542.96 LDB: Largest compute 1074 load 0.037395 is 12.6% of average load 0.296015 LDB: Average compute 0.010164 is 3.4% of average load 0.296015 LDB: TIME 2542.96 LOAD: AVG 0.296015 MAX 0.324003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2542.96 LOAD: AVG 0.296015 MAX 0.324003 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2542.96 LOAD: AVG 0.296015 MAX 0.311949 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2542.97 LDB: =============== DONE WITH MIGRATION ================ 2542.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41221500 -322.681 108.088 -268.527 108.088 -338.138 -181.201 -268.527 -181.201 61.8039 GPRESSURE: 41221500 -195.452 33.1803 -189.892 121.36 -286.263 98.8913 -211.275 -5.57414 -13.0619 PRESSAVG: 41221500 13.5792 -100.647 -28.6862 -100.647 -7.22242 -5.75259 -28.6862 -5.75259 8.47232 GPRESSAVG: 41221500 14.3145 -99.9169 -29.4324 -101.966 -4.5072 -4.30956 -30.0695 -5.6911 8.34492 TIMING: 41221500 CPU: 2543.81, 0.00854806/step Wall: 2543.81, 0.00854805/step, 20.8442 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41221500 1875.9476 10248.4307 6871.1992 75.5124 -67615.0368 -639.9166 0.0000 0.0000 21977.2094 -27206.6541 310.5710 -49183.8635 -27038.3358 310.2893 -199.6716 -164.9254 311915.9721 4.9430 6.0507 PRESSURE: 41222000 -41.1243 403.722 -155.043 403.722 233.751 -78.1553 -155.043 -78.1553 257.528 GPRESSURE: 41222000 -4.3329 284.893 -170.18 128.78 324.617 -139.561 -217.374 -27.949 178.588 PRESSAVG: 41222000 -3.33132 -41.8433 -17.8254 -41.8433 34.0967 6.29497 -17.8254 6.29497 4.06407 GPRESSAVG: 41222000 -2.86801 -40.9167 -17.0973 -42.5106 34.7083 7.66724 -17.0471 4.7882 5.18405 TIMING: 41222000 CPU: 2548.06, 0.00848803/step Wall: 2548.06, 0.00848803/step, 20.6967 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41222000 1833.2545 10317.6011 6843.7580 82.6719 -67685.3748 -507.3559 0.0000 0.0000 22004.0173 -27111.4279 310.9499 -49115.4452 -26944.3729 311.1997 150.0514 166.2908 311326.4721 11.6098 12.3414 PRESSURE: 41222500 -301.995 293.894 105.212 293.894 -382.788 114.407 105.212 114.407 -678.513 GPRESSURE: 41222500 -378.578 179.785 94.4154 -14.2014 -334.464 69.7251 -21.1042 72.8306 -697.799 PRESSAVG: 41222500 -9.17553 -15.0669 -66.0759 -15.0669 22.8044 -53.5059 -66.0759 -53.5059 -20.5175 GPRESSAVG: 41222500 -9.64359 -14.0161 -66.4325 -15.2179 22.7393 -54.2907 -63.9291 -53.6508 -20.0873 TIMING: 41222500 CPU: 2552.32, 0.00852084/step Wall: 2552.32, 0.00852084/step, 20.7755 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41222500 1850.0791 10342.9530 6897.6454 75.3529 -67372.8977 -886.1667 0.0000 0.0000 21960.2691 -27132.7649 310.3317 -49093.0340 -26957.0800 311.1423 -454.4321 -470.2801 312073.6915 -2.2962 -2.3305 LDB: ============= START OF LOAD BALANCING ============== 2556.25 LDB: ============== END OF LOAD BALANCING =============== 2556.25 LDB: =============== DONE WITH MIGRATION ================ 2556.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2556.59 LDB: Largest compute 134 load 0.039668 is 13.4% of average load 0.296676 LDB: Average compute 0.010201 is 3.4% of average load 0.296676 LDB: TIME 2556.59 LOAD: AVG 0.296676 MAX 0.321786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2556.6 LOAD: AVG 0.296676 MAX 0.321786 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2556.6 LOAD: AVG 0.296676 MAX 0.312752 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2556.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2556.6 PRESSURE: 41223000 -388.527 258.884 41.0881 258.884 -382.251 -306.025 41.0881 -306.025 -195.085 GPRESSURE: 41223000 -423.905 157.736 97.4936 169.461 -351.27 -132.704 98.5317 -462.898 -149.538 PRESSAVG: 41223000 8.00937 9.91253 -7.67197 9.91253 9.29723 -54.3111 -7.67197 -54.3111 20.0062 GPRESSAVG: 41223000 7.45664 8.55606 -6.48872 11.334 9.97086 -52.8359 -8.28961 -54.7319 20.0884 TIMING: 41223000 CPU: 2556.59, 0.00854136/step Wall: 2556.59, 0.00854135/step, 20.8243 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41223000 1885.0180 10414.0196 6794.4383 86.3014 -67465.4042 -786.7389 0.0000 0.0000 21854.5995 -27217.7662 308.8384 -49072.3657 -27048.1927 310.9551 -321.9544 -308.2376 311260.8907 12.4376 12.5053 PRESSURE: 41223500 -15.7978 -51.5651 -217.698 -51.5651 -437.911 -533.018 -217.698 -533.018 -91.352 GPRESSURE: 41223500 -37.0606 -90.1139 -301.632 -189.522 -332.567 -496.109 -332.433 -434.151 -52.1467 PRESSAVG: 41223500 -17.4874 -22.221 -17.6285 -22.221 1.42925 -23.5102 -17.6285 -23.5102 -19.3944 GPRESSAVG: 41223500 -16.1788 -21.1231 -16.6493 -22.8399 3.61572 -23.9532 -17.94 -22.0661 -18.6872 TIMING: 41223500 CPU: 2560.87, 0.00855911/step Wall: 2560.87, 0.00855911/step, 20.8664 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41223500 1848.3412 10306.2890 6812.6508 75.6055 -67456.3266 -775.4205 0.0000 0.0000 21584.7252 -27604.1353 305.0247 -49188.8605 -27433.1757 309.3171 -181.6870 -140.5914 310941.2971 -11.8175 -10.4168 PRESSURE: 41224000 274.856 370.361 517.209 370.361 -369.353 -387.469 517.209 -387.469 -336.409 GPRESSURE: 41224000 335.339 81.7166 370.304 570.057 -296.37 -305.287 498.746 -369.621 -402.22 PRESSAVG: 41224000 3.58599 -50.236 16.1985 -50.236 0.0102086 -13.1903 16.1985 -13.1903 -5.53217 GPRESSAVG: 41224000 2.49398 -53.2232 16.6453 -47.5387 -1.07635 -14.6926 16.3729 -11.2964 -5.81627 TIMING: 41224000 CPU: 2565.12, 0.00850734/step Wall: 2565.12, 0.00850734/step, 20.739 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41224000 1817.8379 10224.4601 6788.0682 81.9379 -67828.0815 -496.6208 0.0000 0.0000 21706.7694 -27705.6288 306.7493 -49412.3982 -27521.6860 308.8669 -143.6354 -121.0839 309523.0745 -0.6453 -1.4662 LDB: ============= START OF LOAD BALANCING ============== 2569.92 LDB: ============== END OF LOAD BALANCING =============== 2569.92 LDB: =============== DONE WITH MIGRATION ================ 2569.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2570.27 LDB: Largest compute 952 load 0.037838 is 12.4% of average load 0.304194 LDB: Average compute 0.010244 is 3.4% of average load 0.304194 LDB: TIME 2570.28 LOAD: AVG 0.304194 MAX 0.332571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2570.28 LOAD: AVG 0.304194 MAX 0.332571 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2570.28 LOAD: AVG 0.304194 MAX 0.320523 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2570.28 LDB: =============== DONE WITH MIGRATION ================ 2570.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41224500 400.262 99.5987 -378.998 99.5987 886.888 -373.086 -378.998 -373.086 -45.5681 GPRESSURE: 41224500 663.296 32.0236 -226.588 -160.818 842.786 -321.663 -208.786 -252.641 -126.329 PRESSAVG: 41224500 41.5742 11.6297 -17.8203 11.6297 -40.0149 -4.16309 -17.8203 -4.16309 28.9483 GPRESSAVG: 41224500 42.0363 11.2242 -15.7287 10.5853 -38.7303 -4.51954 -18.7058 -5.40682 27.7495 TIMING: 41224500 CPU: 2569.41, 0.00857755/step Wall: 2569.41, 0.00857755/step, 20.909 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41224500 1792.7743 10385.0178 6785.8811 84.4278 -67959.5089 -587.3294 0.0000 0.0000 21855.7673 -27642.9700 308.8549 -49498.7373 -27475.7561 307.6162 413.8604 459.9179 311216.9925 10.1692 10.3518 WRITING COORDINATES TO DCD FILE AT STEP 41225000 WRITING COORDINATES TO RESTART FILE AT STEP 41225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41225000 -255.558 15.2084 31.2713 15.2084 -607.332 170.044 31.2713 170.044 133.111 GPRESSURE: 41225000 -149.17 240.033 -58.3238 241.018 -570.512 232.978 -37.6124 -62.4843 -28.349 PRESSAVG: 41225000 -30.2361 -20.9427 16.1412 -20.9427 6.28076 -47.8241 16.1412 -47.8241 -14.961 GPRESSAVG: 41225000 -31.8036 -20.5455 17.1022 -21.073 5.73667 -48.3564 16.2205 -48.0844 -13.8768 TIMING: 41225000 CPU: 2573.64, 0.00845153/step Wall: 2573.64, 0.00845153/step, 20.6006 hours remaining, 3778.609375 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: 41225000 1886.3467 10406.5181 6817.4865 93.9464 -68154.3160 -638.0788 0.0000 0.0000 21873.1005 -27714.9965 309.0998 -49588.0970 -27548.2091 308.6287 -243.2599 -249.3438 310784.2211 -12.9721 -13.3146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41225000 PRESSURE: 41225500 -352.24 158.338 -135.091 158.338 -74.8059 -179.349 -135.091 -179.349 -469.322 GPRESSURE: 41225500 -469.881 38.4378 -53.6058 -75.2036 118.081 -214.545 115.602 -88.4525 -463.634 PRESSAVG: 41225500 -21.9358 -4.40858 -15.9671 -4.40858 20.1474 -43.1137 -15.9671 -43.1137 -17.4586 GPRESSAVG: 41225500 -20.7815 -5.5872 -15.6745 -4.53784 19.1272 -43.6987 -15.9471 -40.4282 -17.8608 TIMING: 41225500 CPU: 2577.9, 0.00853061/step Wall: 2577.9, 0.00853061/step, 20.7922 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41225500 1892.8140 10262.8142 6814.1518 80.8331 -68062.0000 -485.4322 0.0000 0.0000 21880.8558 -27615.9633 309.2094 -49496.8191 -27438.6930 308.3995 -298.7894 -271.8114 310234.3921 -6.4157 -6.5050 LDB: ============= START OF LOAD BALANCING ============== 2583.58 LDB: ============== END OF LOAD BALANCING =============== 2583.58 LDB: =============== DONE WITH MIGRATION ================ 2583.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2583.93 LDB: Largest compute 2937 load 0.040035 is 13.2% of average load 0.303257 LDB: Average compute 0.010230 is 3.4% of average load 0.303257 LDB: TIME 2583.93 LOAD: AVG 0.303257 MAX 0.332797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2583.94 LOAD: AVG 0.303257 MAX 0.332797 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2583.94 LOAD: AVG 0.303257 MAX 0.319872 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2583.94 LDB: =============== DONE WITH MIGRATION ================ 2583.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41226000 364.868 99.413 44.9314 99.413 143.045 182.817 44.9314 182.817 237.269 GPRESSURE: 41226000 212.005 -108.072 22.8962 137.413 267.304 20.4312 191.523 410.608 363.019 PRESSAVG: 41226000 23.9857 -57.2968 22.2245 -57.2968 20.5689 5.69011 22.2245 5.69011 26.8122 GPRESSAVG: 41226000 23.2745 -57.9717 22.7797 -55.3708 20.2493 5.81581 20.7085 5.07869 27.5702 TIMING: 41226000 CPU: 2582.24, 0.00866759/step Wall: 2582.24, 0.00866759/step, 21.1248 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41226000 1815.8898 10479.5458 6826.3449 72.1700 -67843.2341 -635.1300 0.0000 0.0000 21856.5454 -27427.8681 308.8659 -49284.4135 -27266.9296 308.6795 248.3940 280.7760 310133.3959 23.7889 23.6980 PRESSURE: 41226500 -294.629 -39.9713 221.649 -39.9713 -451.076 -176.723 221.649 -176.723 -420.611 GPRESSURE: 41226500 -427.423 -73.8774 144.184 -88.4472 -384.985 -234.799 167.217 18.3134 -273.216 PRESSAVG: 41226500 47.7978 -41.6078 26.6753 -41.6078 14.6198 -9.95181 26.6753 -9.95181 -6.95617 GPRESSAVG: 41226500 48.8212 -42.7746 25.6861 -44.0368 12.5586 -9.98383 26.9454 -9.95691 -6.25324 TIMING: 41226500 CPU: 2586.5, 0.0085237/step Wall: 2586.5, 0.0085237/step, 20.773 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41226500 1826.0099 10391.2387 6832.3920 103.0006 -67435.2574 -1100.0265 0.0000 0.0000 21969.0920 -27413.5507 310.4563 -49382.6427 -27241.2259 310.6188 -388.7719 -361.8748 310781.6815 18.4871 18.3755 PRESSURE: 41227000 560.734 -49.5214 -181.654 -49.5214 264.53 -513.158 -181.654 -513.158 284.533 GPRESSURE: 41227000 469.262 -292.881 -152.937 -18.0831 348.309 -437.161 -127.248 -451.223 340.388 PRESSAVG: 41227000 35.5955 -19.562 28.803 -19.562 15.8068 -50.0839 28.803 -50.0839 2.93759 GPRESSAVG: 41227000 34.6708 -17.2939 27.6864 -21.4943 17.2193 -50.1659 27.2256 -50.9056 4.53506 TIMING: 41227000 CPU: 2590.78, 0.00857337/step Wall: 2590.78, 0.00857338/step, 20.8928 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41227000 1859.8241 10411.6303 6869.8515 93.6177 -67712.8365 -688.3155 0.0000 0.0000 21756.2242 -27410.0042 307.4482 -49166.2285 -27245.8825 310.1465 369.9325 385.9865 309099.2146 18.1133 18.8084 PRESSURE: 41227500 167.449 322.96 -92.8163 322.96 442.857 106.029 -92.8163 106.029 274.854 GPRESSURE: 41227500 131.492 209.203 -28.492 223.413 491.427 223.416 -312.295 9.63636 315.193 PRESSAVG: 41227500 -17.0268 4.4002 55.2709 4.4002 9.89537 -76.4685 55.2709 -76.4685 29.4305 GPRESSAVG: 41227500 -17.3237 8.18393 54.0351 2.46876 9.78128 -76.573 52.4842 -76.3442 28.8352 TIMING: 41227500 CPU: 2595.04, 0.00851996/step Wall: 2595.04, 0.00851996/step, 20.7615 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41227500 1852.5020 10265.5051 6808.1163 77.9235 -67822.7705 -525.6475 0.0000 0.0000 21860.3025 -27484.0687 308.9190 -49344.3712 -27305.8734 309.0005 295.0532 312.7040 309963.1575 7.4330 7.0976 LDB: ============= START OF LOAD BALANCING ============== 2597.28 LDB: ============== END OF LOAD BALANCING =============== 2597.28 LDB: =============== DONE WITH MIGRATION ================ 2597.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2597.62 LDB: Largest compute 754 load 0.038226 is 12.9% of average load 0.296181 LDB: Average compute 0.010232 is 3.5% of average load 0.296181 LDB: TIME 2597.62 LOAD: AVG 0.296181 MAX 0.323963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2597.62 LOAD: AVG 0.296181 MAX 0.323963 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2597.63 LOAD: AVG 0.296181 MAX 0.312286 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2597.63 LDB: =============== DONE WITH MIGRATION ================ 2597.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41228000 550.357 352.946 158.777 352.946 249.096 198.346 158.777 198.346 372.424 GPRESSURE: 41228000 501.536 439.355 210.546 330.939 340.894 170.618 12.8748 -91.7053 382.288 PRESSAVG: 41228000 -2.84814 -37.5546 89.1839 -37.5546 -44.9892 -38.0224 89.1839 -38.0224 13.042 GPRESSAVG: 41228000 -1.19365 -36.628 90.7128 -37.6434 -44.7608 -36.7524 88.3555 -37.986 12.2428 TIMING: 41228000 CPU: 2599.29, 0.00848694/step Wall: 2599.29, 0.00848694/step, 20.6798 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41228000 1864.5905 10329.4531 6895.9839 87.1658 -68183.5079 -493.4855 0.0000 0.0000 21810.8333 -27688.9667 308.2199 -49499.8000 -27521.3740 309.0609 390.6253 408.2395 309284.7110 -11.5984 -11.2372 PRESSURE: 41228500 366.487 98.9581 189.046 98.9581 -131.739 -11.1982 189.046 -11.1982 268.705 GPRESSURE: 41228500 383.771 -72.8082 204.49 94.953 -4.07679 55.1056 20.374 39.2246 149.24 PRESSAVG: 41228500 42.7121 28.0603 -5.8452 28.0603 -27.2983 -38.1308 -5.8452 -38.1308 -22.1713 GPRESSAVG: 41228500 43.4853 26.9486 -5.09816 29.4985 -26.8196 -37.4252 -4.47476 -39.4744 -20.9783 TIMING: 41228500 CPU: 2603.5, 0.0084346/step Wall: 2603.5, 0.0084346/step, 20.5511 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41228500 1890.0992 10273.8366 6879.3166 70.6522 -68174.3855 -445.8086 0.0000 0.0000 21839.7278 -27666.5618 308.6282 -49506.2896 -27498.4068 307.7016 167.8177 176.3115 310906.2056 -2.2525 -1.4375 PRESSURE: 41229000 -558.93 119.922 -9.18906 119.922 -270.261 -444.897 -9.18906 -444.897 -127.579 GPRESSURE: 41229000 -625.193 140.667 60.3915 45.9279 -92.3008 -427.265 -52.4423 -501.166 -189.688 PRESSAVG: 41229000 -10.055 -6.33575 35.725 -6.33575 -27.8675 -21.9806 35.725 -21.9806 -22.0552 GPRESSAVG: 41229000 -10.795 -5.51216 37.0796 -6.43422 -26.9424 -24.8151 35.0016 -20.8685 -23.199 TIMING: 41229000 CPU: 2607.75, 0.00849405/step Wall: 2607.75, 0.00849405/step, 20.6948 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41229000 1870.1573 10422.5647 6851.0336 84.5816 -67618.5871 -789.1505 0.0000 0.0000 21888.1778 -27291.2227 309.3129 -49179.4005 -27121.7647 309.3160 -318.9232 -302.3942 311552.0871 -19.9926 -20.3121 LDB: ============= START OF LOAD BALANCING ============== 2610.86 LDB: ============== END OF LOAD BALANCING =============== 2610.86 LDB: =============== DONE WITH MIGRATION ================ 2610.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2611.2 LDB: Largest compute 754 load 0.039975 is 13.5% of average load 0.297001 LDB: Average compute 0.010227 is 3.4% of average load 0.297001 LDB: TIME 2611.2 LOAD: AVG 0.297001 MAX 0.328603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2611.21 LOAD: AVG 0.297001 MAX 0.328603 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2611.21 LOAD: AVG 0.297001 MAX 0.313064 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2611.21 LDB: =============== DONE WITH MIGRATION ================ 2611.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41229500 57.4211 603.726 96.9684 603.726 -245.679 92.4743 96.9684 92.4743 235.194 GPRESSURE: 41229500 48.0958 625.829 -36.9165 421.224 -165.858 23.1679 132.58 19.7075 149.356 PRESSAVG: 41229500 -1.07112 11.0027 -2.11177 11.0027 -31.1745 -46.6333 -2.11177 -46.6333 -24.6081 GPRESSAVG: 41229500 -0.731047 8.46818 -3.38116 10.5712 -30.028 -46.4639 0.281377 -46.0393 -24.6577 TIMING: 41229500 CPU: 2612.02, 0.00854623/step Wall: 2612.02, 0.00854623/step, 20.8208 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41229500 1833.2178 10386.9596 6895.3449 90.1318 -67750.2386 -746.5167 0.0000 0.0000 22131.5077 -27159.5934 312.7515 -49291.1011 -26988.0371 310.8575 15.6451 10.5316 310609.2345 -18.9512 -18.4723 WRITING COORDINATES TO DCD FILE AT STEP 41230000 WRITING COORDINATES TO RESTART FILE AT STEP 41230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41230000 -624.698 85.736 458.279 85.736 -414.742 338.029 458.279 338.029 -386.624 GPRESSURE: 41230000 -672.799 175.481 429.861 22.4496 -322.862 282.363 595.755 89.355 -385.604 PRESSAVG: 41230000 -3.48317 -46.1437 43.8492 -46.1437 28.6835 -35.3957 43.8492 -35.3957 43.5652 GPRESSAVG: 41230000 -4.15657 -44.3467 42.5445 -45.2283 29.3899 -36.5112 42.504 -35.3298 42.7964 TIMING: 41230000 CPU: 2616.33, 0.00860609/step Wall: 2616.33, 0.00860609/step, 20.9654 hours remaining, 3778.609375 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: 41230000 1879.1633 10316.4930 6895.3763 80.3539 -67621.2405 -834.1551 0.0000 0.0000 21938.6451 -27345.3641 310.0261 -49284.0092 -27171.9081 309.8550 -475.3545 -460.4215 310344.7590 22.9219 22.6766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41230000 PRESSURE: 41230500 -123.613 149.324 425.092 149.324 262.059 115.386 425.092 115.386 296.224 GPRESSURE: 41230500 -181.115 115.559 416.636 34.7162 297.584 97.4191 286.407 -5.97939 384.588 PRESSAVG: 41230500 28.2312 1.24397 34.0893 1.24397 -72.7924 -26.461 34.0893 -26.461 -7.95808 GPRESSAVG: 41230500 28.0486 1.14942 35.5294 2.30199 -72.9368 -27.8148 32.9339 -25.2112 -8.06466 TIMING: 41230500 CPU: 2620.6, 0.00855401/step Wall: 2620.6, 0.00855401/step, 20.8373 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41230500 1907.9157 10341.2291 6859.1729 83.1116 -67708.4672 -736.2005 0.0000 0.0000 22023.5683 -27229.6700 311.2262 -49253.2383 -27061.1116 310.0205 144.8900 167.0192 310048.9529 -17.5064 -17.6509 LDB: ============= START OF LOAD BALANCING ============== 2624.56 LDB: ============== END OF LOAD BALANCING =============== 2624.56 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2624.56 LDB: ============= START OF LOAD BALANCING ============== 2624.91 LDB: Largest compute 143 load 0.037414 is 12.6% of average load 0.297958 LDB: Average compute 0.010254 is 3.4% of average load 0.297958 LDB: TIME 2624.91 LOAD: AVG 0.297958 MAX 0.329033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2624.91 LOAD: AVG 0.297958 MAX 0.329033 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2624.91 LOAD: AVG 0.297958 MAX 0.314261 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2624.92 LDB: =============== DONE WITH MIGRATION ================ 2624.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41231000 313.736 -106.773 170.876 -106.773 43.9854 -82.4697 170.876 -82.4697 453.079 GPRESSURE: 41231000 310.586 -98.8592 258.708 36.528 188.463 -86.1709 30.4487 77.2719 473.778 PRESSAVG: 41231000 -18.1602 -0.680514 -30.2891 -0.680514 13.5652 10.9612 -30.2891 10.9612 -2.14665 GPRESSAVG: 41231000 -16.4257 -0.921608 -29.8621 -1.62713 12.1609 13.9703 -29.6596 11.5633 -1.46793 TIMING: 41231000 CPU: 2624.91, 0.00860464/step Wall: 2624.91, 0.00860464/step, 20.9595 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41231000 1852.7308 10327.2982 6868.2208 73.9868 -67915.8381 -478.9429 0.0000 0.0000 22009.6196 -27262.9247 311.0290 -49272.5443 -27082.5681 310.9553 270.2667 324.2758 309318.8555 -2.2472 -1.9109 PRESSURE: 41231500 -127.696 -255.559 -197.585 -255.559 -854.345 -192.639 -197.585 -192.639 -994.016 GPRESSURE: 41231500 -340.64 -381.13 -90.7068 -349.06 -580.658 -253.427 46.3178 106.558 -1011.43 PRESSAVG: 41231500 84.7879 19.6445 -15.3437 19.6445 -31.1563 -10.7902 -15.3437 -10.7902 13.378 GPRESSAVG: 41231500 83.1055 19.4392 -16.5932 21.0143 -30.7808 -10.7879 -15.159 -11.5875 13.3182 TIMING: 41231500 CPU: 2629.13, 0.00844327/step Wall: 2629.13, 0.00844327/step, 20.5652 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41231500 1913.6013 10389.4624 6874.8367 85.4630 -67942.1459 -523.8687 0.0000 0.0000 21999.2362 -27203.4151 310.8823 -49202.6513 -27031.1656 310.7599 -658.6858 -644.2441 310616.1363 22.3366 21.8810 PRESSURE: 41232000 -354.161 -274.077 26.3006 -274.077 -651.826 -224.564 26.3006 -224.564 -526.536 GPRESSURE: 41232000 -416.726 -193.011 -198.299 -382.2 -616.493 -218.191 -210.778 -269.709 -451.338 PRESSAVG: 41232000 66.1642 18.9609 7.63462 18.9609 13.5917 33.1179 7.63462 33.1179 17.8036 GPRESSAVG: 41232000 68.4224 21.6968 8.62318 19.9532 15.1369 32.9182 5.63565 32.2525 17.3449 TIMING: 41232000 CPU: 2633.39, 0.00851369/step Wall: 2633.39, 0.00851369/step, 20.7356 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41232000 1896.2888 10390.3220 6857.7436 77.1777 -67705.8832 -791.3809 0.0000 0.0000 21809.2103 -27466.5217 308.1970 -49275.7320 -27297.5482 310.2682 -510.8408 -494.8524 311228.5162 32.5198 33.6347 LDB: ============= START OF LOAD BALANCING ============== 2638.18 LDB: ============== END OF LOAD BALANCING =============== 2638.18 LDB: =============== DONE WITH MIGRATION ================ 2638.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2638.52 LDB: Largest compute 143 load 0.040295 is 13.6% of average load 0.296586 LDB: Average compute 0.010196 is 3.4% of average load 0.296586 LDB: TIME 2638.52 LOAD: AVG 0.296586 MAX 0.322814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2638.52 LOAD: AVG 0.296586 MAX 0.322814 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2638.53 LOAD: AVG 0.296586 MAX 0.312386 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2638.53 LDB: =============== DONE WITH MIGRATION ================ 2638.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41232500 330.614 -611.847 375.299 -611.847 73.8399 64.4654 375.299 64.4654 284.302 GPRESSURE: 41232500 484.851 -538.861 287.732 -282.038 241.006 -49.3688 128.42 153.618 71.8004 PRESSAVG: 41232500 60.0111 -7.59844 17.1503 -7.59844 11.1819 -34.5209 17.1503 -34.5209 -1.1045 GPRESSAVG: 41232500 59.3078 -7.02755 19.1963 -5.24017 11.5445 -34.3927 16.1701 -35.9379 -1.89262 TIMING: 41232500 CPU: 2637.64, 0.00850689/step Wall: 2637.64, 0.00850688/step, 20.7178 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41232500 1899.4127 10430.6380 6924.2012 87.3522 -68111.9217 -496.5684 0.0000 0.0000 21757.1266 -27509.7595 307.4609 -49266.8861 -27345.2062 309.8869 229.5854 265.8859 308954.4278 23.3629 22.9866 PRESSURE: 41233000 253.215 82.7556 -228.981 82.7556 -321.926 315.186 -228.981 315.186 500.318 GPRESSURE: 41233000 370.204 -8.43406 -228.177 220.525 -340.438 194.17 -112.379 166.073 475.133 PRESSAVG: 41233000 123.539 -51.3255 6.49219 -51.3255 -37.3041 4.83088 6.4922 4.83088 -34.9033 GPRESSAVG: 41233000 124.651 -51.9247 5.58158 -51.6299 -37.945 3.12728 7.62282 5.44302 -34.5936 TIMING: 41233000 CPU: 2641.91, 0.00853314/step Wall: 2641.91, 0.00853314/step, 20.7806 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41233000 1877.2091 10454.4174 6905.0813 73.5578 -67962.4009 -494.4385 0.0000 0.0000 22046.2031 -27100.3707 311.5460 -49146.5738 -26923.6705 310.5138 143.8691 168.2994 310667.1643 17.1105 17.3707 PRESSURE: 41233500 28.403 -68.7434 174.699 -68.7434 156.073 196.354 174.699 196.354 186.278 GPRESSURE: 41233500 83.0971 118.002 30.6075 62.9755 118.618 21.2485 127.174 360.663 243.066 PRESSAVG: 41233500 152.858 -34.5722 -20.3402 -34.5722 -124.541 40.3982 -20.3402 40.3982 -2.78747 GPRESSAVG: 41233500 152.602 -35.3772 -19.208 -33.5346 -124.937 42.2977 -21.1 42.0415 -1.13989 TIMING: 41233500 CPU: 2646.21, 0.00860122/step Wall: 2646.21, 0.00860122/step, 20.9452 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41233500 1878.0058 10300.0462 6819.5118 84.2216 -67909.7098 -524.0520 0.0000 0.0000 22115.2694 -27236.7070 312.5220 -49351.9764 -27066.4161 310.2942 123.5846 148.2606 310225.7239 8.5100 8.8418 LDB: ============= START OF LOAD BALANCING ============== 2651.84 LDB: ============== END OF LOAD BALANCING =============== 2651.84 LDB: =============== DONE WITH MIGRATION ================ 2651.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2652.18 LDB: Largest compute 143 load 0.039840 is 13.4% of average load 0.296794 LDB: Average compute 0.010198 is 3.4% of average load 0.296794 LDB: TIME 2652.18 LOAD: AVG 0.296794 MAX 0.323532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2652.18 LOAD: AVG 0.296794 MAX 0.323532 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2652.18 LOAD: AVG 0.296794 MAX 0.313033 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2652.19 LDB: =============== DONE WITH MIGRATION ================ 2652.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41234000 1133.62 33.6297 -744.612 33.6297 29.0197 -11.3258 -744.612 -11.3258 695.694 GPRESSURE: 41234000 1030.43 29.6536 -558.51 104.827 122.551 91.1105 -563.604 46.9795 827.903 PRESSAVG: 41234000 53.1599 -52.7532 -69.0545 -52.7532 -125.245 -9.60173 -69.0545 -9.60173 -17.7971 GPRESSAVG: 41234000 54.21 -53.3486 -69.4466 -53.0624 -123.868 -7.70095 -67.9539 -11.57 -18.0791 TIMING: 41234000 CPU: 2650.46, 0.00850572/step Wall: 2650.46, 0.00850572/step, 20.7114 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41234000 1828.5751 10225.7588 6848.8577 81.1315 -67804.4954 -456.6108 0.0000 0.0000 21874.1692 -27402.6137 309.1149 -49276.7830 -27231.9439 309.7361 619.4450 660.2959 310484.9311 -29.9606 -29.2455 PRESSURE: 41234500 -320.997 -17.9111 -31.0488 -17.9111 -317.406 320.241 -31.0488 320.241 -428.534 GPRESSURE: 41234500 -314.544 -101.691 201.575 27.5943 -490.381 427.275 -189.447 174.118 -229.215 PRESSAVG: 41234500 37.8819 -2.92238 -29.0916 -2.92238 6.16508 -46.8074 -29.0916 -46.8074 22.0705 GPRESSAVG: 41234500 38.0984 -4.16601 -28.5699 -2.89492 5.93441 -45.6589 -30.6587 -45.9869 20.86 TIMING: 41234500 CPU: 2654.69, 0.00846279/step Wall: 2654.69, 0.00846279/step, 20.6057 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41234500 1937.1726 10389.7621 6866.7139 94.2533 -67733.2556 -735.3970 0.0000 0.0000 21921.6730 -27259.0776 309.7862 -49180.7507 -27087.7282 309.3970 -355.6458 -344.7134 310799.9246 22.0392 21.6309 WRITING COORDINATES TO DCD FILE AT STEP 41235000 WRITING COORDINATES TO RESTART FILE AT STEP 41235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41235000 -118.385 -436.283 -1.30311 -436.283 -764.656 -527.418 -1.30311 -527.418 658.264 GPRESSURE: 41235000 -194.879 -704.306 -65.3406 -456.218 -609.524 -715.158 174.471 -444.164 644.312 PRESSAVG: 41235000 -4.70609 -1.3623 -19.8714 -1.3623 -32.7412 -46.9808 -19.8714 -46.9808 -23.0943 GPRESSAVG: 41235000 -5.0299 0.104905 -20.029 -1.33616 -33.2888 -45.9859 -21.4497 -46.2814 -21.1656 TIMING: 41235000 CPU: 2658.95, 0.00852393/step Wall: 2658.95, 0.00852393/step, 20.7534 hours remaining, 3778.609375 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: 41235000 1919.2462 10293.3190 6805.2663 84.2100 -67629.7830 -747.1005 0.0000 0.0000 22022.8300 -27252.0122 311.2157 -49274.8421 -27084.7296 310.6698 -74.9258 -53.3637 309607.5282 -20.1805 -19.8281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41235000 PRESSURE: 41235500 266.186 -291.369 -217.809 -291.369 149.283 -29.9287 -217.809 -29.9287 89.811 GPRESSURE: 41235500 253.803 -272.819 -327.163 -257.104 237.5 25.2681 -227.868 34.3578 50.2541 PRESSAVG: 41235500 46.1606 7.51854 101.586 7.51854 22.2215 -20.8292 101.586 -20.8292 40.5996 GPRESSAVG: 41235500 46.1106 9.23693 103.065 8.14094 23.334 -20.4565 98.9664 -19.3573 39.5341 TIMING: 41235500 CPU: 2663.24, 0.00857747/step Wall: 2663.24, 0.00857747/step, 20.8826 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41235500 1908.2112 10462.5119 6835.2588 82.9067 -67753.5611 -662.5982 0.0000 0.0000 21932.1329 -27195.1377 309.9340 -49127.2706 -27034.8175 311.4904 168.4268 180.5193 310213.2984 36.3272 36.3262 LDB: ============= START OF LOAD BALANCING ============== 2665.48 LDB: ============== END OF LOAD BALANCING =============== 2665.48 LDB: =============== DONE WITH MIGRATION ================ 2665.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2665.82 LDB: Largest compute 754 load 0.040914 is 13.6% of average load 0.301161 LDB: Average compute 0.010223 is 3.4% of average load 0.301161 LDB: TIME 2665.83 LOAD: AVG 0.301161 MAX 0.336841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2665.83 LOAD: AVG 0.301161 MAX 0.336841 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2665.83 LOAD: AVG 0.301161 MAX 0.317595 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2665.83 LDB: =============== DONE WITH MIGRATION ================ 2665.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41236000 278.028 -106.041 275.262 -106.041 -469.125 -62.113 275.262 -62.113 -82.2473 GPRESSURE: 41236000 186.884 36.9025 193.953 -176.693 -371.523 -133.356 441.066 -98.1473 -68.2824 PRESSAVG: 41236000 -11.4993 33.7772 -31.8309 33.7772 -33.9458 -36.3321 -31.8309 -36.3321 12.6291 GPRESSAVG: 41236000 -9.42952 33.0673 -34.284 34.6304 -33.3613 -35.0903 -32.0578 -37.2184 12.0757 TIMING: 41236000 CPU: 2667.52, 0.00856685/step Wall: 2667.52, 0.00856685/step, 20.8555 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41236000 1876.9152 10364.2641 6868.0862 83.2338 -67818.2465 -529.8661 0.0000 0.0000 21841.2789 -27314.3343 308.6501 -49155.6132 -27138.3488 311.2158 -91.1147 -84.3070 309643.3952 -10.9387 -10.2384 PRESSURE: 41236500 -514.769 147.255 -221.258 147.255 -636.438 117.496 -221.258 117.496 100.006 GPRESSURE: 41236500 -402.516 196.538 -304.724 -56.0286 -600.75 94.9249 -48.1284 292.389 -9.30437 PRESSAVG: 41236500 -5.07158 35.0869 -33.2719 35.0869 -70.644 -8.49155 -33.2719 -8.49155 -2.67315 GPRESSAVG: 41236500 -4.39668 33.473 -34.0096 37.9623 -70.9872 -9.73407 -33.0433 -7.96552 -2.11633 TIMING: 41236500 CPU: 2671.82, 0.00859498/step Wall: 2671.82, 0.00859498/step, 20.9228 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41236500 1867.2499 10373.4061 6858.0637 89.4438 -67786.4392 -728.8347 0.0000 0.0000 22186.1342 -27140.9763 313.5235 -49327.1105 -26962.9619 310.0791 -350.4002 -337.5236 310849.7295 -26.1296 -25.8334 PRESSURE: 41237000 709.924 -138.405 -14.691 -138.405 697.063 -85.6634 -14.691 -85.6634 774.561 GPRESSURE: 41237000 635.831 -240.935 -193.361 -168.437 742.417 -91.4202 75.278 -168.343 781.824 PRESSAVG: 41237000 26.858 36.1028 -25.2629 36.1028 -0.00885351 -56.5494 -25.2629 -56.5494 -33.9388 GPRESSAVG: 41237000 26.0967 34.4543 -26.0732 34.5676 -0.331242 -57.1129 -24.265 -53.8362 -33.346 TIMING: 41237000 CPU: 2676.11, 0.00857157/step Wall: 2676.11, 0.00857157/step, 20.8646 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41237000 1803.2054 10467.1169 6868.9578 85.2758 -67868.0516 -633.4258 0.0000 0.0000 22074.6029 -27202.3186 311.9474 -49276.9215 -27030.9626 311.0599 727.1828 720.0238 309922.3217 -2.3632 -2.5269 LDB: ============= START OF LOAD BALANCING ============== 2679.19 LDB: ============== END OF LOAD BALANCING =============== 2679.19 LDB: =============== DONE WITH MIGRATION ================ 2679.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2679.52 LDB: Largest compute 754 load 0.040355 is 13.6% of average load 0.296380 LDB: Average compute 0.010211 is 3.4% of average load 0.296380 LDB: TIME 2679.52 LOAD: AVG 0.29638 MAX 0.326107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2679.53 LOAD: AVG 0.29638 MAX 0.326107 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2679.53 LOAD: AVG 0.29638 MAX 0.312352 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2679.53 LDB: =============== DONE WITH MIGRATION ================ 2679.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41237500 -88.1505 -195.553 282.826 -195.553 -366.809 382.572 282.826 382.572 -88.2082 GPRESSURE: 41237500 -87.1359 -155.037 284.274 -246.563 -361.251 288.278 269.462 158.469 -42.2785 PRESSAVG: 41237500 29.8056 -28.9865 63.4721 -28.9865 -6.15335 -29.112 63.4721 -29.112 -14.3144 GPRESSAVG: 41237500 30.6281 -28.2976 62.9625 -28.8184 -6.02872 -30.3327 63.556 -29.1202 -14.5959 TIMING: 41237500 CPU: 2680.38, 0.00853995/step Wall: 2680.38, 0.00853995/step, 20.7865 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41237500 1852.5059 10417.8156 6821.8875 86.1735 -67781.3352 -695.5463 0.0000 0.0000 21980.3249 -27318.1741 310.6151 -49298.4990 -27148.0853 310.9800 -181.0559 -163.5551 310826.4562 3.1126 3.3345 PRESSURE: 41238000 213.299 355.179 -382.157 355.179 93.4755 218.95 -382.157 218.95 -154.312 GPRESSURE: 41238000 290.265 214.139 -349.59 88.3192 59.2867 53.1766 -461.183 235.183 -129.854 PRESSAVG: 41238000 44.9772 -63.6903 11.9229 -63.6903 -8.90984 -12.4105 11.9229 -12.4105 -15.3921 GPRESSAVG: 41238000 43.4308 -63.9799 10.4417 -63.8768 -9.82144 -13.6979 12.0841 -14.0321 -15.1696 TIMING: 41238000 CPU: 2684.67, 0.00858229/step Wall: 2684.67, 0.00858229/step, 20.8883 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41238000 1889.6969 10385.8390 6847.0688 84.0450 -67718.7559 -621.3507 0.0000 0.0000 22125.7259 -27007.7310 312.6698 -49133.4570 -26833.2272 310.7651 50.8207 73.2325 310864.4875 6.8917 6.1466 PRESSURE: 41238500 -136.336 17.7686 -375.379 17.7686 -798.565 -115.194 -375.379 -115.194 -93.8524 GPRESSURE: 41238500 5.57524 105.807 -389.463 46.1617 -758.931 -116.85 -479.472 24.0945 -206.479 PRESSAVG: 41238500 55.7939 -54.961 -51.0732 -54.961 -51.294 52.165 -51.0732 52.165 6.61332 GPRESSAVG: 41238500 55.48 -51.9601 -50.8257 -54.3999 -48.8915 52.6732 -50.2931 52.3894 4.87928 TIMING: 41238500 CPU: 2688.97, 0.00860153/step Wall: 2688.97, 0.00860153/step, 20.934 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41238500 1895.1176 10425.6169 6819.2655 82.1823 -67607.1794 -717.4162 0.0000 0.0000 21871.4544 -27230.9589 309.0766 -49102.4133 -27054.2751 311.6358 -342.9178 -319.9449 310160.8091 3.7044 3.8226 LDB: ============= START OF LOAD BALANCING ============== 2692.94 LDB: ============== END OF LOAD BALANCING =============== 2692.94 LDB: =============== DONE WITH MIGRATION ================ 2692.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2693.28 LDB: Largest compute 143 load 0.039345 is 13.2% of average load 0.297077 LDB: Average compute 0.010216 is 3.4% of average load 0.297077 LDB: TIME 2693.28 LOAD: AVG 0.297077 MAX 0.324821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2693.29 LOAD: AVG 0.297077 MAX 0.324821 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2693.29 LOAD: AVG 0.297077 MAX 0.313332 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2693.29 LDB: =============== DONE WITH MIGRATION ================ 2693.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41239000 -339.627 -232.989 33.1053 -232.989 306.724 -71.4523 33.1053 -71.4523 753.477 GPRESSURE: 41239000 -281.974 -135.871 145.77 -200.201 364.429 45.4617 118.238 -42.3193 731.637 PRESSAVG: 41239000 0.481258 -25.5916 -7.08336 -25.5916 -23.0642 -3.56593 -7.08336 -3.56593 15.1147 GPRESSAVG: 41239000 -1.49925 -26.8519 -8.38514 -25.7112 -26.007 -3.18047 -5.83588 -5.28147 16.4753 TIMING: 41239000 CPU: 2693.27, 0.00860263/step Wall: 2693.27, 0.00860263/step, 20.9355 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41239000 1920.3382 10455.8143 6813.4159 88.9147 -67837.9121 -559.6763 0.0000 0.0000 21767.1695 -27351.9357 307.6029 -49119.1052 -27187.7214 311.6833 240.1913 271.3644 309659.0639 -2.4894 -3.6770 PRESSURE: 41239500 -6.94194 172.443 -29.7301 172.443 -309.231 -183.438 -29.7301 -183.438 45.4574 GPRESSURE: 41239500 233.962 148.144 -142.846 -29.62 -346.765 -399.172 155.595 -272.016 -16.8388 PRESSAVG: 41239500 89.1887 -89.4113 -75.7082 -89.4113 3.10531 -12.624 -75.7082 -12.624 -13.8264 GPRESSAVG: 41239500 90.2962 -88.6259 -76.6099 -93.0317 2.71114 -14.6164 -75.8927 -11.4705 -14.9249 TIMING: 41239500 CPU: 2697.52, 0.00849773/step Wall: 2697.52, 0.00849773/step, 20.679 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41239500 1839.0306 10345.0794 6813.8196 99.8247 -67497.4419 -894.1077 0.0000 0.0000 21749.3501 -27544.4452 307.3510 -49293.7953 -27377.0339 310.3180 -90.2384 -43.2140 311234.0420 26.1559 26.0275 WRITING COORDINATES TO DCD FILE AT STEP 41240000 WRITING COORDINATES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41240000 358.305 363.495 21.9587 363.495 126.228 252.814 21.9587 252.814 58.6778 GPRESSURE: 41240000 284.665 217.712 -47.4124 408.577 163.218 90.4485 31.6621 237.265 43.1883 PRESSAVG: 41240000 -7.74107 -20.3892 -38.7173 -20.3892 6.86534 9.63085 -38.7173 9.63085 -11.4596 GPRESSAVG: 41240000 -9.70181 -21.8566 -37.9919 -19.0514 6.96647 12.728 -40.2127 9.16056 -11.2528 TIMING: 41240000 CPU: 2701.82, 0.00859371/step Wall: 2701.82, 0.00859371/step, 20.9114 hours remaining, 3778.609375 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: 41240000 1854.2127 10283.0099 6853.7017 85.0683 -67906.7648 -535.5870 0.0000 0.0000 21738.7459 -27627.6132 307.2012 -49366.3591 -27454.5418 308.9487 181.0702 163.6907 310635.7892 -4.1118 -4.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41240000 LDB: ============= START OF LOAD BALANCING ============== 2706.61 LDB: ============== END OF LOAD BALANCING =============== 2706.61 LDB: =============== DONE WITH MIGRATION ================ 2706.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2706.96 LDB: Largest compute 140 load 0.041339 is 13.8% of average load 0.300340 LDB: Average compute 0.010219 is 3.4% of average load 0.300340 LDB: TIME 2706.96 LOAD: AVG 0.30034 MAX 0.338951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2706.96 LOAD: AVG 0.30034 MAX 0.338951 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2706.97 LOAD: AVG 0.30034 MAX 0.316631 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2706.97 LDB: =============== DONE WITH MIGRATION ================ 2706.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41240500 -366.085 -109.567 -305.786 -109.567 -275.448 227.758 -305.786 227.758 -72.9386 GPRESSURE: 41240500 -319.812 -87.3031 -169.637 -266.324 -216.465 100.237 -221.956 156 -139.926 PRESSAVG: 41240500 19.1988 37.5642 -30.5743 37.5642 -55.1844 -20.7667 -30.5743 -20.7667 -9.58368 GPRESSAVG: 41240500 21.1884 37.3306 -31.8334 37.7382 -56.1951 -21.3571 -30.3661 -23.1219 -10.109 TIMING: 41240500 CPU: 2706.08, 0.00851789/step Wall: 2706.08, 0.00851789/step, 20.7257 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41240500 1872.1845 10408.3896 6894.2394 80.6314 -67664.5261 -791.1379 0.0000 0.0000 21862.1327 -27338.0865 308.9448 -49200.2192 -27168.2029 309.7944 -238.1569 -225.4010 310786.4235 -15.1898 -15.0385 PRESSURE: 41241000 -162.756 144.039 609.816 144.039 -143.001 -403.608 609.816 -403.608 -114.308 GPRESSURE: 41241000 -183.108 184.772 584.136 201.316 -105.523 -388.878 425.216 -343.066 -43.6104 PRESSAVG: 41241000 -11.7107 -1.41789 -2.92323 -1.41789 11.1348 10.8591 -2.92323 10.8591 25.0194 GPRESSAVG: 41241000 -13.2861 -3.06339 -3.39799 -1.41386 10.6347 9.46376 -5.76639 11.3877 25.0396 TIMING: 41241000 CPU: 2710.37, 0.00859604/step Wall: 2710.37, 0.00859604/step, 20.9146 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41241000 1896.0008 10204.8686 6839.2177 80.7675 -67793.7748 -602.2945 0.0000 0.0000 21909.0244 -27466.1904 309.6075 -49375.2148 -27287.8400 309.3931 -140.0217 -110.7472 312323.5893 8.1478 7.4627 PRESSURE: 41241500 -599.809 301.102 76.3595 301.102 -373.645 -161.214 76.3595 -161.214 -395.682 GPRESSURE: 41241500 -487.932 337.028 132.082 376.259 -384.762 -237.731 -72.7824 -137.034 -434.873 PRESSAVG: 41241500 74.507 56.4407 -3.67339 56.4407 3.80011 -4.30739 -3.67339 -4.30739 34.2881 GPRESSAVG: 41241500 75.1865 56.7485 -3.54979 54.4164 3.07332 -4.12766 -1.45475 -2.82708 34.2764 TIMING: 41241500 CPU: 2714.68, 0.00861106/step Wall: 2714.68, 0.00861106/step, 20.95 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41241500 1897.3391 10408.9946 6841.2752 80.0342 -67815.1965 -486.9898 0.0000 0.0000 21824.5916 -27249.9516 308.4143 -49074.5432 -27084.9593 309.8079 -456.3783 -435.8557 310988.5685 37.5317 37.5121 LDB: ============= START OF LOAD BALANCING ============== 2720.38 LDB: ============== END OF LOAD BALANCING =============== 2720.38 LDB: =============== DONE WITH MIGRATION ================ 2720.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2720.72 LDB: Largest compute 952 load 0.038657 is 13.1% of average load 0.295942 LDB: Average compute 0.010178 is 3.4% of average load 0.295942 LDB: TIME 2720.72 LOAD: AVG 0.295942 MAX 0.327095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2720.72 LOAD: AVG 0.295942 MAX 0.327095 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2720.72 LOAD: AVG 0.295942 MAX 0.312156 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2720.73 LDB: =============== DONE WITH MIGRATION ================ 2720.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41242000 -403.899 280.155 -365.824 280.155 18.5511 -32.2688 -365.824 -32.2688 124.31 GPRESSURE: 41242000 -436.005 232.096 -301.827 133.23 156.795 -1.98041 -385.465 -45.1156 92.903 PRESSAVG: 41242000 -21.4591 70.3147 -18.1647 70.3147 -9.79819 -72.3536 -18.1647 -72.3536 -24.2368 GPRESSAVG: 41242000 -22.4431 69.4618 -19.2727 68.1741 -10.6299 -71.0964 -18.7708 -74.4443 -23.3753 TIMING: 41242000 CPU: 2719, 0.00864403/step Wall: 2719, 0.00864403/step, 21.029 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41242000 1935.9695 10260.9896 6821.0331 82.5357 -68151.6561 -470.5513 0.0000 0.0000 21938.1090 -27583.5705 310.0185 -49521.6795 -27407.9925 309.0975 -87.0125 -62.1023 311489.9230 -18.4980 -18.8161 PRESSURE: 41242500 -184.128 -702.726 -138.176 -702.726 -715.713 37.0141 -138.176 37.0141 -73.0606 GPRESSURE: 41242500 -171.076 -495.868 -8.08371 -538.125 -581.705 6.38207 -85.1813 194.433 -160.099 PRESSAVG: 41242500 46.6029 23.2589 -14.515 23.2589 -36.2435 -40.3801 -14.515 -40.3801 16.9017 GPRESSAVG: 41242500 46.9525 23.1624 -13.2605 22.9017 -36.3051 -40.5727 -14.2108 -38.1523 17.4159 TIMING: 41242500 CPU: 2723.3, 0.00859948/step Wall: 2723.3, 0.00859948/step, 20.9194 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41242500 1838.0153 10465.0381 6855.6124 94.8787 -67714.9000 -823.4214 0.0000 0.0000 21809.6689 -27475.1081 308.2034 -49284.7770 -27293.2383 309.4861 -324.3004 -304.2934 311917.1633 9.0870 9.3544 PRESSURE: 41243000 -64.7561 -178.738 151.331 -178.738 -562.751 -4.21952 151.331 -4.21952 -630.878 GPRESSURE: 41243000 -120.601 -21.356 178.095 -90.014 -432.219 223.622 205.402 -196.863 -633.715 PRESSAVG: 41243000 5.85133 5.89656 -33.5087 5.89656 -20.531 -47.5225 -33.5087 -47.5225 0.898743 GPRESSAVG: 41243000 6.15492 6.83883 -34.4868 6.08613 -22.57 -48.0238 -34.6135 -48.2889 1.28073 TIMING: 41243000 CPU: 2727.54, 0.00847963/step Wall: 2727.54, 0.00847962/step, 20.6267 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41243000 1900.0994 10302.4643 6850.9941 90.2601 -68215.3537 -444.7527 0.0000 0.0000 22041.2050 -27475.0835 311.4754 -49516.2885 -27300.4665 310.3944 -419.4618 -395.5117 311541.8562 -4.5936 -5.0448 PRESSURE: 41243500 -87.5005 -325.517 89.5185 -325.517 298.964 -292.003 89.5185 -292.003 -156.732 GPRESSURE: 41243500 -123.067 -529.142 -47.1811 -335.577 249.597 -145.821 -18.1072 -292.909 -58.2666 PRESSAVG: 41243500 -32.3307 -48.1527 -1.66813 -48.1527 22.6938 -66.9892 -1.66813 -66.9892 -13.9268 GPRESSAVG: 41243500 -34.1392 -50.3984 -2.12347 -48.9233 22.3864 -67.1769 -0.240818 -66.0723 -14.0591 TIMING: 41243500 CPU: 2731.81, 0.00854315/step Wall: 2731.81, 0.00854315/step, 20.78 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41243500 1816.1719 10234.3631 6797.5294 81.5134 -68008.7325 -514.0038 0.0000 0.0000 21882.9469 -27710.2116 309.2390 -49593.1585 -27546.7830 309.1599 18.2437 22.7543 310416.8474 -7.8546 -8.6040 LDB: ============= START OF LOAD BALANCING ============== 2734.06 LDB: ============== END OF LOAD BALANCING =============== 2734.06 LDB: =============== DONE WITH MIGRATION ================ 2734.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2734.4 LDB: Largest compute 754 load 0.039877 is 13.4% of average load 0.297221 LDB: Average compute 0.010199 is 3.4% of average load 0.297221 LDB: TIME 2734.4 LOAD: AVG 0.297221 MAX 0.331188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2734.4 LOAD: AVG 0.297221 MAX 0.331188 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2734.41 LOAD: AVG 0.297221 MAX 0.313263 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2734.41 LDB: =============== DONE WITH MIGRATION ================ 2734.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41244000 -964.385 -164.928 -105.377 -164.928 -513.845 -333.274 -105.377 -333.274 -69.7494 GPRESSURE: 41244000 -844.961 9.64552 -215.033 -12.2964 -453.631 -364.882 -146.721 -541.849 -145.192 PRESSAVG: 41244000 78.9937 -11.2812 5.98351 -11.2812 11.0622 -24.9643 5.98351 -24.9643 21.6203 GPRESSAVG: 41244000 79.8951 -10.0985 6.55911 -11.712 10.9838 -24.6625 5.99307 -24.3618 22.3506 TIMING: 41244000 CPU: 2736.11, 0.00859187/step Wall: 2736.11, 0.00859187/step, 20.8973 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41244000 1872.6950 10265.6962 6903.5618 83.6772 -67555.8327 -747.0584 0.0000 0.0000 21851.7775 -27325.4833 308.7985 -49177.2608 -27154.5527 307.9169 -515.9931 -481.2613 310282.2414 37.2254 37.7432 PRESSURE: 41244500 275.981 87.5427 89.3395 87.5427 -615.292 90.4323 89.3395 90.4323 16.1972 GPRESSURE: 41244500 23.3637 26.7261 -84.7166 46.5019 -495.317 191.77 243.924 24.5957 235.466 PRESSAVG: 41244500 31.3366 1.51744 30.8633 1.51744 41.9269 -5.9007 30.8633 -5.9007 20.651 GPRESSAVG: 41244500 31.097 0.0463868 30.6765 2.59166 42.297 -4.90053 32.0653 -4.71239 22.4384 TIMING: 41244500 CPU: 2740.41, 0.00860228/step Wall: 2740.41, 0.00860228/step, 20.9215 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41244500 1875.2852 10338.6457 6822.1134 78.4386 -67467.5117 -925.9597 0.0000 0.0000 22171.4101 -27107.5784 313.3154 -49278.9885 -26936.8450 310.3992 -107.7045 -78.8290 309760.7058 31.3048 31.9441 WRITING COORDINATES TO DCD FILE AT STEP 41245000 WRITING COORDINATES TO RESTART FILE AT STEP 41245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41245000 34.4161 56.6385 18.673 56.6385 252.825 326.516 18.673 326.516 -400.573 GPRESSURE: 41245000 122.421 149.926 133.995 -26.6602 289.417 409.24 -48.4591 544.41 -424.728 PRESSAVG: 41245000 -36.1896 -22.7611 -8.00885 -22.7611 2.03556 25.9428 -8.00885 25.9428 -0.455535 GPRESSAVG: 41245000 -35.6246 -23.0353 -5.2866 -22.4726 2.39358 28.31 -7.9317 25.521 -2.92544 TIMING: 41245000 CPU: 2744.73, 0.00864267/step Wall: 2744.73, 0.00864267/step, 21.0185 hours remaining, 3778.609375 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: 41245000 1897.0993 10488.7611 6834.9653 74.2578 -67423.3067 -667.1806 0.0000 0.0000 21996.8012 -26798.6027 310.8479 -48795.4039 -26624.5667 311.6346 -37.7771 -4.2967 310576.1889 -11.5365 -12.0522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41245000 LDB: ============= START OF LOAD BALANCING ============== 2747.81 LDB: ============== END OF LOAD BALANCING =============== 2747.81 LDB: =============== DONE WITH MIGRATION ================ 2747.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2748.15 LDB: Largest compute 2954 load 0.038847 is 13.1% of average load 0.297659 LDB: Average compute 0.010225 is 3.4% of average load 0.297659 LDB: TIME 2748.16 LOAD: AVG 0.297659 MAX 0.325763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2748.16 LOAD: AVG 0.297659 MAX 0.325763 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2748.16 LOAD: AVG 0.297659 MAX 0.313763 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2748.17 LDB: =============== DONE WITH MIGRATION ================ 2748.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41245500 473.806 183.696 257.127 183.696 810.644 -430.265 257.127 -430.265 735.297 GPRESSURE: 41245500 539.795 29.1945 8.47518 160.677 771.753 -337.357 333.691 -366.702 742.87 PRESSAVG: 41245500 -13.6168 -44.2322 -8.80742 -44.2322 -5.31784 -7.47014 -8.80742 -7.47014 0.599749 GPRESSAVG: 41245500 -14.7284 -43.127 -9.87588 -45.2939 -6.2073 -8.05939 -8.8227 -7.99015 1.41338 TIMING: 41245500 CPU: 2749, 0.0085473/step Wall: 2749, 0.0085473/step, 20.7854 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41245500 1843.7300 10272.0272 6872.8175 101.7185 -67612.3761 -661.8827 0.0000 0.0000 22082.3147 -27101.6511 312.0563 -49183.9657 -26916.9699 311.8959 673.2488 684.8060 309854.7390 -6.1116 -6.5074 PRESSURE: 41246000 -44.6559 -250.829 86.6696 -250.829 93.648 -140.056 86.6696 -140.056 767.35 GPRESSURE: 41246000 81.6698 -452.334 149.86 -158.553 35.5366 -88.3847 161.969 -189.96 801.465 PRESSAVG: 41246000 48.731 5.9517 15.677 5.9517 14.0807 20.1528 15.677 20.1528 14.7344 GPRESSAVG: 41246000 50.4871 2.84441 13.533 3.66339 13.5326 20.9604 15.6211 19.4527 14.8002 TIMING: 41246000 CPU: 2753.25, 0.00848691/step Wall: 2753.25, 0.00848691/step, 20.6373 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41246000 1861.7130 10493.0249 6877.2509 89.9404 -67725.6260 -608.9444 0.0000 0.0000 22144.8936 -26867.7476 312.9407 -49012.6412 -26696.3410 311.0604 272.1142 306.2236 309926.1290 25.8487 26.2733 PRESSURE: 41246500 590.84 -54.1467 19.0194 -54.1467 -58.2414 171.992 19.0194 171.992 563.452 GPRESSURE: 41246500 537.564 -179.515 59.493 7.98462 -24.1538 175.3 1.97206 9.18748 642.908 PRESSAVG: 41246500 3.28342 -77.7001 55.3346 -77.7001 9.50783 -1.40217 55.3346 -1.40217 11.6358 GPRESSAVG: 41246500 3.17199 -75.3008 56.5102 -77.3619 9.41934 0.0485283 52.8611 -2.99056 11.3761 TIMING: 41246500 CPU: 2757.53, 0.00857335/step Wall: 2757.53, 0.00857335/step, 20.8463 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41246500 1798.9837 10280.7960 6802.2180 84.6162 -67884.6254 -466.8122 0.0000 0.0000 21962.9297 -27421.8939 310.3692 -49384.8236 -27247.2191 311.0113 365.3504 385.4394 311628.7416 8.1423 7.9892 LDB: ============= START OF LOAD BALANCING ============== 2761.51 LDB: ============== END OF LOAD BALANCING =============== 2761.51 LDB: =============== DONE WITH MIGRATION ================ 2761.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2761.85 LDB: Largest compute 952 load 0.041201 is 13.9% of average load 0.297041 LDB: Average compute 0.010214 is 3.4% of average load 0.297041 LDB: TIME 2761.85 LOAD: AVG 0.297041 MAX 0.325284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2761.85 LOAD: AVG 0.297041 MAX 0.325284 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2761.86 LOAD: AVG 0.297041 MAX 0.31296 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2761.86 LDB: =============== DONE WITH MIGRATION ================ 2761.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41247000 311.904 37.7524 326.985 37.7524 334.295 406.34 326.985 406.34 -139.89 GPRESSURE: 41247000 366.956 -21.0786 288.781 -53.8741 186.969 544.822 50.969 342.015 18.112 PRESSAVG: 41247000 76.9569 -52.0465 3.80222 -52.0465 -57.6401 36.7725 3.80222 36.7725 -14.9538 GPRESSAVG: 41247000 76.3562 -55.0988 8.14734 -51.9856 -58.779 35.3015 2.81259 37.088 -15.3428 TIMING: 41247000 CPU: 2761.84, 0.00860918/step Wall: 2761.84, 0.00860918/step, 20.9323 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41247000 1867.8881 10421.4688 6894.4577 77.6838 -68105.3265 -549.7577 0.0000 0.0000 22119.0367 -27274.5491 312.5753 -49393.5858 -27105.3401 310.7648 168.7697 190.6790 310573.7790 1.4544 0.7448 PRESSURE: 41247500 329.038 182.581 76.5408 182.581 -606.327 174.049 76.5408 174.049 821.771 GPRESSURE: 41247500 344.353 190.001 141.922 195.713 -535.046 211.786 257.802 147.566 786.872 PRESSAVG: 41247500 0.376887 -68.6675 11.2639 -68.6675 -45.0468 -50.7052 11.2639 -50.7052 -22.6496 GPRESSAVG: 41247500 0.50243 -67.4481 9.03747 -70.2063 -44.0964 -48.9812 10.8858 -50.3282 -22.6237 TIMING: 41247500 CPU: 2766.11, 0.00854071/step Wall: 2766.11, 0.00854071/step, 20.7646 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41247500 1869.7206 10271.8443 6823.5635 77.3044 -68059.2400 -502.8122 0.0000 0.0000 22080.9932 -27438.6262 312.0377 -49519.6194 -27258.7524 311.0913 181.4942 198.7261 310258.1261 -22.4399 -22.0725 PRESSURE: 41248000 425.347 -279.99 -380.427 -279.99 66.1866 -240.976 -380.427 -240.976 -22.9591 GPRESSURE: 41248000 417.501 -353.043 -179.915 -144.217 155.824 -309.623 -222.8 -132.522 -93.0008 PRESSAVG: 41248000 61.1653 -26.8709 -30.1519 -26.8709 -19.5665 -5.60606 -30.1519 -5.60606 13.2347 GPRESSAVG: 41248000 60.6146 -28.1615 -28.5395 -25.3282 -19.6217 -7.96404 -30.9035 -3.05721 12.7193 TIMING: 41248000 CPU: 2770.34, 0.00846875/step Wall: 2770.34, 0.00846875/step, 20.5885 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41248000 1891.9919 10528.0222 6831.2552 84.4037 -67855.5683 -526.7555 0.0000 0.0000 22102.8465 -26943.8043 312.3465 -49046.6508 -26763.8847 311.3076 156.1915 160.1081 311419.6895 18.2778 17.9041 LDB: ============= START OF LOAD BALANCING ============== 2775.12 LDB: ============== END OF LOAD BALANCING =============== 2775.12 LDB: =============== DONE WITH MIGRATION ================ 2775.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2775.47 LDB: Largest compute 952 load 0.042308 is 13.9% of average load 0.303619 LDB: Average compute 0.010209 is 3.4% of average load 0.303619 LDB: TIME 2775.47 LOAD: AVG 0.303619 MAX 0.331094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2775.48 LOAD: AVG 0.303619 MAX 0.331094 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2775.48 LOAD: AVG 0.303619 MAX 0.320019 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2775.48 LDB: =============== DONE WITH MIGRATION ================ 2775.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 41248500 557.239 71.9058 298.022 71.9058 -34.2416 419.644 298.022 419.644 2.73267 GPRESSURE: 41248500 603.543 -250.388 208.482 -7.97327 -137.01 186.345 265.876 378.594 118.494 PRESSAVG: 41248500 78.7176 -4.8598 -18.1605 -4.8598 -45.6889 -9.54703 -18.1605 -9.54703 29.8444 GPRESSAVG: 41248500 78.5365 -6.73643 -21.3578 -2.70386 -46.1408 -8.20421 -18.0806 -11.2081 30.6407 TIMING: 41248500 CPU: 2774.61, 0.0085293/step Wall: 2774.61, 0.0085293/step, 20.7345 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41248500 1906.2575 10303.8886 6794.3646 85.7221 -67456.1072 -740.3509 0.0000 0.0000 21825.0191 -27281.2062 308.4204 -49106.2253 -27109.3879 312.0264 175.2432 195.0090 310039.6284 20.9577 21.0121 PRESSURE: 41249000 -116.998 123.234 294.715 123.234 -86.6082 -474.018 294.715 -474.018 -503.197 GPRESSURE: 41249000 -232.587 220.218 348.653 174.421 68.7911 -250.519 254.699 -199.008 -530.753 PRESSAVG: 41249000 24.4734 14.9207 -3.24004 14.9207 -19.2589 40.7121 -3.24004 40.7121 -19.2217 GPRESSAVG: 41249000 24.7051 14.9684 -4.29164 15.1692 -20.178 40.1281 -3.09363 39.7813 -20.1258 TIMING: 41249000 CPU: 2778.81, 0.00841295/step Wall: 2778.81, 0.00841295/step, 20.4505 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41249000 1860.3460 10484.9812 6826.4202 83.0723 -67592.1008 -737.1526 0.0000 0.0000 21855.8009 -27218.6328 308.8554 -49074.4337 -27045.7132 311.0885 -235.6011 -231.5164 310859.1792 -4.6691 -5.1996 PRESSURE: 41249500 423.335 -354.714 -77.1173 -354.714 752.33 -119.227 -77.1173 -119.227 189.149 GPRESSURE: 41249500 425.699 -302.074 63.1523 -458.198 810.645 -40.8998 -32.8717 -241.721 214.755 PRESSAVG: 41249500 4.68505 -22.1148 -21.2591 -22.1148 -1.7673 9.34198 -21.2591 9.34198 -3.19989 GPRESSAVG: 41249500 6.24892 -20.9415 -18.0283 -21.6221 -1.42896 8.79584 -21.7887 10.0552 -1.82758 TIMING: 41249500 CPU: 2783.05, 0.00846975/step Wall: 2783.05, 0.00846975/step, 20.5874 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41249500 1907.4066 10424.9255 6838.4860 82.4692 -68046.0547 -479.1433 0.0000 0.0000 21752.3207 -27519.5900 307.3930 -49271.9107 -27339.1589 309.2316 454.9381 483.6996 310006.9717 -0.0940 0.9975 LDB: ============= START OF LOAD BALANCING ============== 2788.69 LDB: ============== END OF LOAD BALANCING =============== 2788.69 LDB: =============== DONE WITH MIGRATION ================ 2788.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2789.03 LDB: Largest compute 952 load 0.041995 is 14.2% of average load 0.296399 LDB: Average compute 0.010200 is 3.4% of average load 0.296399 LDB: TIME 2789.03 LOAD: AVG 0.296399 MAX 0.320989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2789.04 LOAD: AVG 0.296399 MAX 0.320989 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2789.04 LOAD: AVG 0.296399 MAX 0.312292 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2789.04 LDB: =============== DONE WITH MIGRATION ================ 2789.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41250000 -4.11086 -356.051 -374.783 -356.051 -30.7134 -142.156 -374.783 -142.156 -544.974 GPRESSURE: 41250000 81.8916 -378.072 -413.194 -503.134 -92.0288 -247.465 -365.343 -254.582 -545.009 PRESSAVG: 41250000 -30.0406 -20.4271 -79.3469 -20.4271 2.4787 -23.8055 -79.3469 -23.8055 -21.6554 GPRESSAVG: 41250000 -27.9021 -22.7455 -81.9032 -18.9122 4.16215 -22.6843 -78.6793 -24.7798 -21.7683 TIMING: 41250000 CPU: 2787.32, 0.00853621/step Wall: 2787.32, 0.00853621/step, 20.7477 hours remaining, 3778.609375 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: 41250000 1826.8906 10232.6325 6873.2861 76.0413 -67569.5324 -711.6018 0.0000 0.0000 21797.5881 -27474.6957 308.0327 -49272.2837 -27299.3738 308.8485 -193.2662 -185.0486 311337.1643 -16.4058 -15.1694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41250000 WRITING COORDINATES TO DCD FILE AT STEP 41250000 WRITING COORDINATES TO RESTART FILE AT STEP 41250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41250500 -309.104 -199.158 45.4601 -199.158 52.1704 -73.3251 45.4601 -73.3251 -795.96 GPRESSURE: 41250500 -327.317 -326.95 82.6106 -278.727 187.435 57.5853 55.4653 -122.543 -824.691 PRESSAVG: 41250500 3.96664 19.4403 -29.4647 19.4403 29.2286 -87.8174 -29.4647 -87.8174 -8.30508 GPRESSAVG: 41250500 5.16291 19.5137 -29.0335 20.0429 28.4815 -88.8622 -28.7182 -85.1968 -7.11851 TIMING: 41250500 CPU: 2791.61, 0.00858975/step Wall: 2791.61, 0.00858975/step, 20.8767 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41250500 1871.8255 10246.9031 6790.7688 84.2566 -67824.4863 -729.0756 0.0000 0.0000 22056.3626 -27503.4452 311.6896 -49559.8078 -27327.7885 309.7297 -350.9646 -321.5244 310411.4657 8.2967 8.8420 PRESSURE: 41251000 230.81 -154.172 -225.381 -154.172 -171.633 -185.503 -225.381 -185.503 -194.582 GPRESSURE: 41251000 88.8982 -36.5179 -186.549 -119.591 -46.5605 -76.0351 -214.711 -161.11 -167.914 PRESSAVG: 41251000 -39.0779 51.4236 -114.576 51.4236 -24.7105 -39.9242 -114.576 -39.9242 20.4429 GPRESSAVG: 41251000 -38.9578 54.5508 -113.651 49.9045 -24.3574 -40.321 -115.886 -39.5862 21.1878 TIMING: 41251000 CPU: 2795.87, 0.00850863/step Wall: 2795.87, 0.00850863/step, 20.6783 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41251000 1841.4426 10300.3602 6830.7581 68.0006 -67763.2795 -660.1920 0.0000 0.0000 21734.2914 -27648.6185 307.1382 -49382.9100 -27475.1315 307.8493 -45.1351 -41.8589 310537.3284 -14.4485 -14.0425 PRESSURE: 41251500 -500.828 374.475 42.3355 374.475 -604.898 364.727 42.3355 364.727 536.463 GPRESSURE: 41251500 -515.128 227.731 -38.643 363.701 -353.879 233.059 55.754 125.546 343.095 PRESSAVG: 41251500 -2.1055 -2.0567 -24.5041 -2.0567 -89.4632 -30.9007 -24.5041 -30.9007 14.917 GPRESSAVG: 41251500 -3.45921 -4.67089 -26.4983 -2.26315 -88.2161 -31.3079 -23.2262 -30.6894 15.4068 TIMING: 41251500 CPU: 2800.13, 0.00852137/step Wall: 2800.13, 0.00852137/step, 20.7081 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41251500 1916.4000 10407.4021 6820.2376 83.9867 -68099.6756 -612.0665 0.0000 0.0000 21842.2767 -27641.4390 308.6642 -49483.7157 -27479.4133 309.0485 -189.7542 -175.3041 311706.4956 -25.5506 -25.4228 LDB: ============= START OF LOAD BALANCING ============== 2802.36 LDB: ============== END OF LOAD BALANCING =============== 2802.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2802.36 LDB: ============= START OF LOAD BALANCING ============== 2802.7 LDB: Largest compute 952 load 0.040906 is 13.8% of average load 0.296517 LDB: Average compute 0.010195 is 3.4% of average load 0.296517 LDB: TIME 2802.7 LOAD: AVG 0.296517 MAX 0.320185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2802.71 LOAD: AVG 0.296517 MAX 0.320185 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2802.71 LOAD: AVG 0.296517 MAX 0.312645 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2802.71 LDB: =============== DONE WITH MIGRATION ================ 2802.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41252000 238.981 -31.8787 -64.3184 -31.8787 147.829 -13.9905 -64.3184 -13.9905 62.4087 GPRESSURE: 41252000 313.962 54.109 -18.6405 -165.019 146.552 -58.6321 -78.3668 -52.1469 1.83776 PRESSAVG: 41252000 66.7658 -41.0647 -20.518 -41.0647 -43.7249 15.9333 -20.518 15.9333 26.6426 GPRESSAVG: 41252000 67.2386 -39.4505 -18.6035 -40.4526 -42.3186 16.4941 -22.0557 15.4733 26.012 TIMING: 41252000 CPU: 2804.36, 0.00847039/step Wall: 2804.36, 0.00847039/step, 20.583 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41252000 1847.1942 10440.6763 6858.9643 72.8162 -67897.8861 -589.9147 0.0000 0.0000 21899.2987 -27368.8511 309.4700 -49268.1498 -27195.7496 309.1078 149.7395 154.1170 310252.8422 16.5612 16.9773 PRESSURE: 41252500 150.52 -301.971 273.648 -301.971 197.848 -11.3151 273.648 -11.3151 -367.297 GPRESSURE: 41252500 182.747 -160.632 173.044 -41.6997 57.3905 -116.044 177.034 10.43 -204.316 PRESSAVG: 41252500 38.8187 -51.0943 18.5189 -51.0943 -16.7837 -43.5628 18.5189 -43.5628 21.173 GPRESSAVG: 41252500 41.0472 -53.141 17.2041 -50.4418 -17.0485 -44.0445 18.6783 -41.2881 19.2667 TIMING: 41252500 CPU: 2808.6, 0.00848036/step Wall: 2808.6, 0.00848036/step, 20.6061 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41252500 1894.2911 10363.5960 6854.8826 84.9159 -67904.8597 -601.1962 0.0000 0.0000 21795.3433 -27513.0269 308.0010 -49308.3702 -27339.9462 309.3876 -6.3095 11.9408 310160.5292 14.4026 14.4218 PRESSURE: 41253000 -529.127 -108.442 20.3473 -108.442 -358.095 -354.92 20.3473 -354.92 -678.176 GPRESSURE: 41253000 -285.452 -192.473 135.991 129.038 -351.668 -268.537 -35.7824 -300.113 -922.566 PRESSAVG: 41253000 18.7608 7.93084 -25.0637 7.93084 -88.3343 -106.16 -25.0637 -106.16 -8.55373 GPRESSAVG: 41253000 19.86 5.30053 -22.782 10.742 -88.1919 -104.524 -23.5351 -102.592 -8.02468 TIMING: 41253000 CPU: 2812.87, 0.00853748/step Wall: 2812.87, 0.00853748/step, 20.7437 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41253000 1819.0593 10316.9985 6865.7334 69.8667 -67743.7509 -772.2898 0.0000 0.0000 21806.1528 -27638.2299 308.1538 -49444.3828 -27464.0500 308.6555 -521.7995 -519.8955 310490.0038 -26.0424 -25.4522 LDB: ============= START OF LOAD BALANCING ============== 2815.98 LDB: ============== END OF LOAD BALANCING =============== 2815.98 LDB: =============== DONE WITH MIGRATION ================ 2815.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2816.32 LDB: Largest compute 952 load 0.038333 is 12.9% of average load 0.297242 LDB: Average compute 0.010242 is 3.4% of average load 0.297242 LDB: TIME 2816.32 LOAD: AVG 0.297242 MAX 0.323054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2816.32 LOAD: AVG 0.297242 MAX 0.323054 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2816.33 LOAD: AVG 0.297242 MAX 0.313209 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2816.33 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2816.33 PRESSURE: 41253500 76.0476 176.166 -418.224 176.166 -111.122 154.586 -418.224 154.586 -125.529 GPRESSURE: 41253500 213.509 19.8091 -314.892 90.4568 -166.401 301.269 -343.187 58.8976 -150.963 PRESSAVG: 41253500 76.7951 -1.34147 73.3485 -1.34147 -42.6972 -20.3677 73.3485 -20.3677 4.51209 GPRESSAVG: 41253500 77.036 -2.49825 73.3995 -0.12433 -43.9668 -20.2261 73.3358 -20.8422 6.04318 TIMING: 41253500 CPU: 2817.15, 0.00856411/step Wall: 2817.15, 0.00856411/step, 20.8072 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41253500 1864.7381 10364.9157 6853.4433 77.0081 -67933.3205 -614.3443 0.0000 0.0000 22085.7346 -27301.8249 312.1047 -49387.5595 -27133.1753 308.9206 -53.5346 -34.6183 309949.9133 12.8700 13.0375 PRESSURE: 41254000 -89.1034 371.451 -298.778 371.451 -390.146 185.143 -298.778 185.143 132.954 GPRESSURE: 41254000 122.681 331.968 -273.33 141.041 -367.383 195.658 -303.395 -23.6083 43.3341 PRESSAVG: 41254000 6.88098 19.3398 -81.0427 19.3398 -92.9424 -16.1287 -81.0427 -16.1287 -17.0532 GPRESSAVG: 41254000 6.1243 20.0314 -83.5826 19.9449 -91.833 -18.0212 -78.8996 -13.1335 -16.8885 TIMING: 41254000 CPU: 2821.38, 0.00845394/step Wall: 2821.38, 0.00845394/step, 20.5384 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41254000 1860.6774 10404.7251 6854.7720 81.7050 -67308.1661 -801.8017 0.0000 0.0000 21854.7006 -27053.3878 308.8398 -48908.0883 -26880.5341 310.4907 -115.4318 -67.1226 311054.1901 -34.3715 -34.1991 PRESSURE: 41254500 -169.553 74.874 -401.968 74.874 66.4121 -32.7575 -401.968 -32.7575 -568.028 GPRESSURE: 41254500 -98.8516 287.762 -348.677 83.7451 75.6003 25.7963 -395.881 35.7293 -554.487 PRESSAVG: 41254500 0.950626 -2.23831 15.9488 -2.23831 14.0371 -9.52443 15.9488 -9.52443 1.31967 GPRESSAVG: 41254500 -0.953931 -1.83953 18.0767 -0.188663 11.1768 -9.32798 15.3767 -8.04397 1.85241 TIMING: 41254500 CPU: 2825.61, 0.00845502/step Wall: 2825.61, 0.00845502/step, 20.5398 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41254500 1865.1106 10137.2260 6865.9618 88.2857 -67459.7805 -634.3389 0.0000 0.0000 21951.1149 -27186.4204 310.2023 -49137.5353 -27015.6841 309.5182 -223.7229 -192.5794 311501.1047 5.4358 4.0251 LDB: ============= START OF LOAD BALANCING ============== 2829.55 LDB: ============== END OF LOAD BALANCING =============== 2829.55 LDB: =============== DONE WITH MIGRATION ================ 2829.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2829.89 LDB: Largest compute 952 load 0.040163 is 13.6% of average load 0.295742 LDB: Average compute 0.010176 is 3.4% of average load 0.295742 LDB: TIME 2829.89 LOAD: AVG 0.295742 MAX 0.320212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2829.9 LOAD: AVG 0.295742 MAX 0.320212 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2829.9 LOAD: AVG 0.295742 MAX 0.311538 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2829.9 LDB: =============== DONE WITH MIGRATION ================ 2829.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41255000 WRITING COORDINATES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41255000 252.533 159.187 -172.173 159.187 203.621 -365.57 -172.173 -365.57 -65.0039 GPRESSURE: 41255000 154.109 210.424 -287.539 208.822 186.63 -349.546 -92.9655 -298.416 45.0827 PRESSAVG: 41255000 -60.9381 -6.84306 -29.515 -6.84306 10.5976 -58.5183 -29.515 -58.5183 13.1044 GPRESSAVG: 41255000 -59.853 -7.33316 -29.5746 -9.18865 9.52619 -58.5163 -30.0033 -59.8296 12.3203 TIMING: 41255000 CPU: 2829.86, 0.0085126/step Wall: 2829.86, 0.0085126/step, 20.6785 hours remaining, 3778.609375 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: 41255000 1858.9598 10288.2230 6893.1517 93.4348 -67515.5432 -732.5092 0.0000 0.0000 22030.1154 -27084.1677 311.3187 -49114.2831 -26910.2256 309.7842 130.3832 128.6072 311688.0306 -12.4120 -12.6688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41255000 PRESSURE: 41255500 -310.867 -102.627 -37.0206 -102.627 -75.6896 5.70609 -37.0206 5.70609 -632.95 GPRESSURE: 41255500 -294.173 -21.9585 55.9171 -184.18 -66.0078 19.7635 9.51436 85.8232 -679.771 PRESSAVG: 41255500 35.9033 -23.0467 -21.3872 -23.0467 -61.6876 -97.0717 -21.3872 -97.0717 0.164591 GPRESSAVG: 41255500 37.3875 -20.9818 -23.5341 -22.0257 -61.5879 -96.7113 -19.8008 -94.7085 -0.226213 TIMING: 41255500 CPU: 2834.16, 0.00859047/step Wall: 2834.16, 0.00859047/step, 20.8665 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41255500 1900.0061 10507.4620 6819.2235 83.5075 -67439.0657 -948.2500 0.0000 0.0000 22028.7876 -27048.3290 311.2999 -49077.1166 -26871.3821 311.0446 -339.8355 -346.6509 310984.8895 -8.5399 -8.1422 PRESSURE: 41256000 -438.15 233.016 -336.421 233.016 -999.386 -117.984 -336.421 -117.984 -174.64 GPRESSURE: 41256000 -536.165 73.4584 -202.79 180.448 -998.333 61.9957 -243.593 -150.349 -78.794 PRESSAVG: 41256000 70.2115 -47.157 -47.2777 -47.157 -49.6711 -37.3692 -47.2777 -37.3692 9.09494 GPRESSAVG: 41256000 71.5858 -47.3892 -44.0478 -46.7643 -49.3072 -35.227 -46.4314 -39.019 6.29893 TIMING: 41256000 CPU: 2838.42, 0.00852109/step Wall: 2838.42, 0.00852109/step, 20.6968 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41256000 1896.3715 10352.3638 6874.9854 82.8257 -67618.4283 -750.6678 0.0000 0.0000 22092.8313 -27069.7183 312.2050 -49162.5496 -26902.0802 311.1086 -537.3920 -537.7641 310771.1754 9.8784 9.5259 LDB: ============= START OF LOAD BALANCING ============== 2843.21 LDB: ============== END OF LOAD BALANCING =============== 2843.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2843.22 LDB: ============= START OF LOAD BALANCING ============== 2843.55 LDB: Largest compute 952 load 0.041557 is 14.0% of average load 0.297371 LDB: Average compute 0.010226 is 3.4% of average load 0.297371 LDB: TIME 2843.55 LOAD: AVG 0.297371 MAX 0.322221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2843.55 LOAD: AVG 0.297371 MAX 0.322221 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2843.56 LOAD: AVG 0.297371 MAX 0.313652 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2843.56 LDB: =============== DONE WITH MIGRATION ================ 2843.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41256500 -177.163 -94.3811 346.32 -94.3811 -308.834 -519.494 346.32 -519.494 -471.426 GPRESSURE: 41256500 -321.399 73.2843 366.558 27.9691 -272.007 -472.926 365.522 -300.68 -393.6 PRESSAVG: 41256500 -32.5674 -40.318 41.0033 -40.318 -22.6697 -47.9578 41.0033 -47.9578 -10.2863 GPRESSAVG: 41256500 -31.2895 -36.5144 39.5117 -38.3576 -25.5142 -49.6836 41.2651 -44.4199 -9.20567 TIMING: 41256500 CPU: 2842.69, 0.00853715/step Wall: 2842.69, 0.00853714/step, 20.7346 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41256500 1875.9606 10519.5499 6832.7678 82.4796 -67189.7089 -929.1673 0.0000 0.0000 22074.2155 -26733.9029 311.9419 -48808.1184 -26561.8191 311.9944 -319.1412 -329.0017 311311.2917 -21.8411 -22.0031 PRESSURE: 41257000 328.985 -410.887 181.007 -410.887 681.462 25.9865 181.007 25.9865 216.404 GPRESSURE: 41257000 444.56 -477.099 164.812 -313.666 595.038 -62.0918 163.925 158.764 238.737 PRESSAVG: 41257000 -8.96526 -52.991 -7.054 -52.991 48.7495 13.0289 -7.054 13.0289 15.099 GPRESSAVG: 41257000 -7.65674 -54.0679 -7.58705 -53.4251 48.0974 13.7517 -6.9458 11.6273 13.1132 TIMING: 41257000 CPU: 2846.95, 0.00851949/step Wall: 2846.95, 0.0085195/step, 20.6905 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41257000 1797.4918 10313.7141 6847.0109 88.8862 -67727.9754 -533.5695 0.0000 0.0000 21800.6485 -27413.7934 308.0760 -49214.4419 -27237.8450 310.2440 408.9502 426.1117 310566.0101 18.2944 17.8513 PRESSURE: 41257500 -241.117 230.446 103.357 230.446 -25.9309 -54.6083 103.357 -54.6083 75.3884 GPRESSURE: 41257500 -264.551 226.869 180.492 48.7519 -13.7175 -73.8626 -88.8119 -240.157 123.372 PRESSAVG: 41257500 -17.1466 -48.3591 -61.127 -48.3591 36.2863 -81.5989 -61.127 -81.5989 7.06338 GPRESSAVG: 41257500 -18.4862 -48.2578 -57.724 -44.8826 36.876 -81.5751 -61.3626 -82.5544 6.82388 TIMING: 41257500 CPU: 2851.24, 0.00859023/step Wall: 2851.24, 0.00859022/step, 20.8611 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41257500 1822.3421 10159.8426 6877.4218 87.9901 -67728.1072 -661.3563 0.0000 0.0000 21937.6499 -27504.2170 310.0120 -49441.8668 -27328.1431 308.7812 -63.8865 -51.6321 310694.6879 8.7344 8.4046 LDB: ============= START OF LOAD BALANCING ============== 2856.88 LDB: ============== END OF LOAD BALANCING =============== 2856.88 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2856.88 LDB: ============= START OF LOAD BALANCING ============== 2857.22 LDB: Largest compute 952 load 0.039873 is 13.4% of average load 0.296773 LDB: Average compute 0.010191 is 3.4% of average load 0.296773 LDB: TIME 2857.23 LOAD: AVG 0.296773 MAX 0.333431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2857.23 LOAD: AVG 0.296773 MAX 0.333431 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2857.23 LOAD: AVG 0.296773 MAX 0.312946 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2857.23 LDB: =============== DONE WITH MIGRATION ================ 2857.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41258000 -102.956 201.47 179.44 201.47 80.5588 -258.282 179.44 -258.282 310.98 GPRESSURE: 41258000 -52.7943 340.335 193.663 99.5718 134.776 -368.442 174.131 -260.814 181.573 PRESSAVG: 41258000 29.4158 -59.0892 -84.8089 -59.0892 -57.0909 -43.1274 -84.8089 -43.1274 -3.59155 GPRESSAVG: 41258000 28.6128 -57.8007 -87.6652 -61.3016 -59.6846 -44.6608 -83.6365 -42.5682 -3.48338 TIMING: 41258000 CPU: 2855.51, 0.00852966/step Wall: 2855.51, 0.00852966/step, 20.7129 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41258000 1873.4796 10345.0136 6831.5365 81.2963 -67458.4231 -893.6989 0.0000 0.0000 21968.7598 -27252.0362 310.4516 -49220.7960 -27069.9707 308.4908 96.1944 87.8514 311433.5081 -10.4222 -11.5184 PRESSURE: 41258500 -253.194 74.431 -315.821 74.431 -391.259 -26.1056 -315.821 -26.1056 -728.713 GPRESSURE: 41258500 -259.824 3.03038 -392.743 10.0743 -257.333 -87.2115 -262.208 48.5681 -843.845 PRESSAVG: 41258500 71.2841 -90.533 -75.7223 -90.533 -37.8448 -13.909 -75.7223 -13.909 -5.22143 GPRESSAVG: 41258500 69.7327 -89.6282 -74.7906 -89.6525 -37.6419 -14.6 -75.6695 -14.1606 -7.23334 TIMING: 41258500 CPU: 2859.81, 0.00860241/step Wall: 2859.81, 0.00860241/step, 20.8883 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41258500 1915.7719 10331.1628 6860.2623 88.4463 -67480.7743 -761.1857 0.0000 0.0000 21991.2587 -27055.0580 310.7696 -49046.3168 -26885.9188 310.3524 -457.7223 -453.6675 311632.0973 9.4060 8.2858 PRESSURE: 41259000 -564.957 -105.271 -300.512 -105.271 79.9207 151.824 -300.512 151.824 -461.353 GPRESSURE: 41259000 -525.566 -64.9556 -332.864 -178.462 198.419 80.4559 -103.137 174.484 -552.316 PRESSAVG: 41259000 11.8349 -23.3635 -93.0461 -23.3635 13.5045 -68.5515 -93.0461 -68.5515 -1.84309 GPRESSAVG: 41259000 13.9217 -24.9123 -92.7915 -23.6407 14.7287 -72.3186 -93.8957 -71.7421 -2.77765 TIMING: 41259000 CPU: 2864.11, 0.00859477/step Wall: 2864.11, 0.00859477/step, 20.8686 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41259000 1875.1311 10278.1926 6878.0212 79.9810 -67508.2390 -886.1607 0.0000 0.0000 21883.0379 -27400.0360 309.2403 -49283.0738 -27221.7910 310.1283 -315.4632 -293.1545 310587.8876 7.8321 8.6243 PRESSURE: 41259500 641.87 -145.555 233.55 -145.555 -27.1236 72.8406 233.55 72.8406 669.916 GPRESSURE: 41259500 533.261 -81.9634 269.631 -325.507 96.4358 -5.37668 111.142 43.6819 620.773 PRESSAVG: 41259500 49.5758 -41.0095 -42.1787 -41.0095 -29.1069 30.6952 -42.1787 30.6952 24.0799 GPRESSAVG: 41259500 48.5484 -42.1736 -41.7731 -43.7273 -28.5006 32.8264 -43.1501 32.4924 25.4611 TIMING: 41259500 CPU: 2868.4, 0.00858644/step Wall: 2868.4, 0.00858644/step, 20.8472 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41259500 1836.6743 10331.3864 6845.1785 78.3147 -68086.1711 -389.8706 0.0000 0.0000 21930.2719 -27454.2159 309.9077 -49384.4878 -27289.5165 309.6947 428.2206 416.8230 310239.7127 14.8496 15.1696 LDB: ============= START OF LOAD BALANCING ============== 2870.64 LDB: ============== END OF LOAD BALANCING =============== 2870.64 LDB: =============== DONE WITH MIGRATION ================ 2870.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2870.98 LDB: Largest compute 952 load 0.040194 is 13.6% of average load 0.296567 LDB: Average compute 0.010226 is 3.4% of average load 0.296567 LDB: TIME 2870.98 LOAD: AVG 0.296567 MAX 0.323839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2870.98 LOAD: AVG 0.296567 MAX 0.323839 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2870.99 LOAD: AVG 0.296567 MAX 0.312826 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2870.99 LDB: =============== DONE WITH MIGRATION ================ 2870.99 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41260000 WRITING COORDINATES TO RESTART FILE AT STEP 41260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41260000 -204.441 -209.318 -139.55 -209.318 -283.814 134.418 -139.55 134.418 168.579 GPRESSURE: 41260000 -47.0254 -194.609 -52.1697 -123.898 -331.516 149.89 -176.288 -68.9102 137.357 PRESSAVG: 41260000 29.2682 -101.54 -20.7591 -101.54 -22.0115 -2.2199 -20.7591 -2.2199 29.306 GPRESSAVG: 41260000 31.8567 -99.9782 -22.5402 -103.331 -21.3971 -0.904642 -21.9565 -3.06198 30.8497 TIMING: 41260000 CPU: 2872.71, 0.00861133/step Wall: 2872.71, 0.00861133/step, 20.9064 hours remaining, 3778.609375 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: 41260000 1843.1739 10404.2219 6900.9232 82.3610 -67609.8608 -630.6024 0.0000 0.0000 21856.8745 -27152.9087 308.8705 -49009.7833 -26983.0808 309.6288 -106.5586 -80.3948 311933.6168 12.1876 13.7697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41260000 PRESSURE: 41260500 -566.176 268.881 30.3923 268.881 297.966 57.1349 30.3923 57.1349 468.549 GPRESSURE: 41260500 -425.089 60.2298 -72.5112 285.886 82.8299 266.333 108.506 -210.23 599.253 PRESSAVG: 41260500 -10.4645 -49.538 -38.3161 -49.538 43.7037 -24.1608 -38.3161 -24.1608 -10.7963 GPRESSAVG: 41260500 -10.8434 -51.85 -37.9083 -48.0261 43.7861 -24.1916 -35.1532 -24.2436 -11.956 TIMING: 41260500 CPU: 2876.96, 0.00851192/step Wall: 2876.96, 0.00851192/step, 20.6639 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41260500 1834.5387 10338.8592 6947.5959 85.1563 -67660.6633 -842.3571 0.0000 0.0000 21889.9318 -27406.9385 309.3377 -49296.8703 -27227.2699 310.7520 66.7796 85.6646 309719.8191 7.4810 6.9956 PRESSURE: 41261000 294.153 69.9451 -416.69 69.9451 -80.7897 65.7582 -416.69 65.7582 624.065 GPRESSURE: 41261000 298.583 171.51 -402.168 196.433 70.3343 2.27512 -506.052 2.55499 511.59 PRESSAVG: 41261000 -5.99526 -32.384 -23.5286 -32.384 62.6627 -46.1705 -23.5286 -46.1705 0.337981 GPRESSAVG: 41261000 -6.95668 -31.0055 -22.5992 -31.8509 62.2228 -48.4196 -24.335 -46.9531 0.180334 TIMING: 41261000 CPU: 2881.18, 0.00844154/step Wall: 2881.18, 0.00844154/step, 20.4918 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41261000 1812.2001 10409.3037 6885.7587 81.6946 -68097.7116 -381.2731 0.0000 0.0000 21855.5696 -27434.4579 308.8521 -49290.0276 -27261.8265 309.8008 279.1429 293.5024 308856.9645 19.0018 18.4821 LDB: ============= START OF LOAD BALANCING ============== 2884.29 LDB: ============== END OF LOAD BALANCING =============== 2884.29 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2884.29 LDB: ============= START OF LOAD BALANCING ============== 2884.62 LDB: Largest compute 952 load 0.039678 is 13.4% of average load 0.296691 LDB: Average compute 0.010205 is 3.4% of average load 0.296691 LDB: TIME 2884.62 LOAD: AVG 0.296691 MAX 0.325445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2884.63 LOAD: AVG 0.296691 MAX 0.325445 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2884.63 LOAD: AVG 0.296691 MAX 0.31292 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2884.63 LDB: =============== DONE WITH MIGRATION ================ 2884.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41261500 -143.762 -330.773 523.374 -330.773 -541.539 215.134 523.374 215.134 -451.683 GPRESSURE: 41261500 -182.382 -333.526 305.302 -378.269 -441.439 323.584 519.434 277.39 -417.136 PRESSAVG: 41261500 43.854 -53.547 18.4764 -53.547 -58.5987 -37.4076 18.4764 -37.4076 26.5157 GPRESSAVG: 41261500 42.4883 -54.893 19.3015 -52.8242 -57.6337 -36.0175 19.5578 -38.5258 27.6112 TIMING: 41261500 CPU: 2885.49, 0.00862126/step Wall: 2885.49, 0.00862127/step, 20.9269 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41261500 1884.7283 10340.7106 6843.1154 89.9734 -67646.7045 -808.0334 0.0000 0.0000 21799.3057 -27496.9045 308.0570 -49296.2102 -27321.1556 309.5594 -378.9945 -346.9859 310549.4668 3.9237 4.1552 PRESSURE: 41262000 2.40269 -194.215 -343.117 -194.215 345.365 -222.485 -343.117 -222.485 -416.521 GPRESSURE: 41262000 -7.85349 -251.471 -447.248 32.3448 250.675 -4.63042 -318.744 -267.528 -246.123 PRESSAVG: 41262000 28.336 -46.0894 -13.6217 -46.0894 -0.463265 -21.7555 -13.6217 -21.7555 -15.1697 GPRESSAVG: 41262000 29.1634 -45.1764 -13.8653 -45.3056 -0.587717 -20.0382 -14.9117 -23.8303 -16.3359 TIMING: 41262000 CPU: 2889.75, 0.00851064/step Wall: 2889.75, 0.00851064/step, 20.6572 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41262000 1849.1648 10212.1405 6846.9133 84.6825 -67603.0567 -841.2716 0.0000 0.0000 21977.4770 -27473.9503 310.5748 -49451.4273 -27283.6415 309.0005 -22.9175 -1.1006 309561.9048 4.2343 4.0799 PRESSURE: 41262500 385.701 -232.719 -307.235 -232.719 -199.991 238.6 -307.235 238.6 -936.896 GPRESSURE: 41262500 368.589 -312.599 -339.587 -400.156 -264.596 208.95 -266.91 465.707 -746.045 PRESSAVG: 41262500 72.3431 -16.9836 20.7471 -16.9836 -15.7694 14.125 20.7471 14.125 8.02703 GPRESSAVG: 41262500 72.6702 -18.6647 21.0732 -19.3828 -13.6659 13.2706 20.102 14.8217 9.49141 TIMING: 41262500 CPU: 2894, 0.00850865/step Wall: 2894, 0.00850865/step, 20.6512 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41262500 1920.9562 10309.3424 6883.6286 83.2816 -67901.7472 -574.2739 0.0000 0.0000 21872.2340 -27406.5783 309.0876 -49278.8123 -27231.8992 309.7642 -250.3956 -214.0173 310051.5184 21.5336 22.8319 LDB: ============= START OF LOAD BALANCING ============== 2897.94 LDB: ============== END OF LOAD BALANCING =============== 2897.94 LDB: =============== DONE WITH MIGRATION ================ 2897.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2898.28 LDB: Largest compute 2954 load 0.039474 is 13.3% of average load 0.296859 LDB: Average compute 0.010210 is 3.4% of average load 0.296859 LDB: TIME 2898.28 LOAD: AVG 0.296859 MAX 0.322516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2898.29 LOAD: AVG 0.296859 MAX 0.322516 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2898.29 LOAD: AVG 0.296859 MAX 0.313099 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2898.29 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2898.3 PRESSURE: 41263000 -34.2629 -73.1521 100.712 -73.1521 -9.33456 -276.189 100.712 -276.189 269.469 GPRESSURE: 41263000 -29.2882 -89.3206 41.998 34.0705 55.1234 -134.799 239.001 -178.799 243.033 PRESSAVG: 41263000 69.6234 -0.0978311 7.9584 -0.097831 -62.6799 -63.2484 7.9584 -63.2484 5.12483 GPRESSAVG: 41263000 70.1329 -1.28722 12.6051 0.871292 -61.2318 -64.0109 7.46615 -64.364 4.48093 TIMING: 41263000 CPU: 2898.26, 0.00852179/step Wall: 2898.26, 0.00852179/step, 20.6819 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41263000 1818.5636 10315.6318 6885.5201 80.4972 -67661.4521 -783.3246 0.0000 0.0000 22148.0011 -27196.5628 312.9846 -49344.5639 -27020.4960 309.6103 75.2905 89.6227 309830.2184 4.0228 4.4607 PRESSURE: 41263500 86.642 77.1643 84.7804 77.1643 -737.739 -143.767 84.7804 -143.767 -323.502 GPRESSURE: 41263500 136.905 79.2063 75.6457 -96.649 -711.073 -82.2794 111.838 31.6835 -336.021 PRESSAVG: 41263500 -15.495 -1.46169 16.5872 -1.46169 -25.5816 -52.3875 16.5872 -52.3875 16.3934 GPRESSAVG: 41263500 -15.9274 -2.05463 15.4003 -2.64821 -25.9722 -52.9042 17.1989 -54.1223 16.3671 TIMING: 41263500 CPU: 2902.52, 0.00850627/step Wall: 2902.52, 0.00850628/step, 20.6431 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41263500 1905.3832 10402.9594 6795.0479 71.6539 -67602.1515 -814.8094 0.0000 0.0000 22066.2367 -27175.6797 311.8291 -49241.9164 -27007.9866 311.3923 -324.8664 -303.3966 311763.8813 -8.2277 -8.5108 PRESSURE: 41264000 -253.242 158.998 150.744 158.998 -199.883 257.542 150.744 257.542 87.1944 GPRESSURE: 41264000 -342.358 175.063 305.643 117.607 -89.4217 218.685 127.256 353.483 146.393 PRESSAVG: 41264000 -6.02679 -27.1545 76.2534 -27.1545 -9.89849 -24.704 76.2534 -24.704 4.45605 GPRESSAVG: 41264000 -6.43811 -29.9292 75.0578 -27.3778 -9.09411 -24.6676 77.1992 -22.5642 5.11838 TIMING: 41264000 CPU: 2906.75, 0.00846245/step Wall: 2906.75, 0.00846245/step, 20.5356 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41264000 1882.1814 10398.5820 6818.1457 78.8281 -67802.2277 -648.2627 0.0000 0.0000 21791.1004 -27481.6528 307.9410 -49272.7531 -27316.0890 310.2644 -121.9766 -95.1291 310655.9825 -3.8231 -3.4713 LDB: ============= START OF LOAD BALANCING ============== 2911.54 LDB: ============== END OF LOAD BALANCING =============== 2911.54 LDB: =============== DONE WITH MIGRATION ================ 2911.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2911.88 LDB: Largest compute 1444 load 0.038366 is 12.9% of average load 0.298031 LDB: Average compute 0.010216 is 3.4% of average load 0.298031 LDB: TIME 2911.89 LOAD: AVG 0.298031 MAX 0.320409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2911.89 LOAD: AVG 0.298031 MAX 0.320409 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2911.89 LOAD: AVG 0.298031 MAX 0.313916 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2911.89 LDB: =============== DONE WITH MIGRATION ================ 2911.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41264500 423.66 -26.377 34.7553 -26.377 81.6751 76.2014 34.7553 76.2014 971.172 GPRESSURE: 41264500 344.388 29.1333 206.115 8.09093 175.992 -27.4293 -78.0172 169.954 943.841 PRESSAVG: 41264500 59.9232 27.1878 34.9248 27.1878 37.3019 21.8757 34.9248 21.8757 -12.2974 GPRESSAVG: 41264500 61.0549 28.2308 34.7044 26.5037 37.1168 20.8753 33.9682 20.9067 -13.0776 TIMING: 41264500 CPU: 2911.03, 0.0085557/step Wall: 2911.03, 0.0085557/step, 20.7606 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41264500 1856.6465 10564.8505 6845.4892 79.5156 -68090.9057 -492.6659 0.0000 0.0000 21940.4325 -27296.6372 310.0513 -49237.0697 -27137.0247 309.8828 492.1690 488.0739 310639.7161 28.3092 28.3647 WRITING COORDINATES TO DCD FILE AT STEP 41265000 WRITING COORDINATES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41265000 -688.913 -183.19 79.6275 -183.19 -412.561 -21.1891 79.6275 -21.1891 186.326 GPRESSURE: 41265000 -593.039 -392.552 26.6757 -169.724 -403.381 -180.118 152.68 -39.1752 163.24 PRESSAVG: 41265000 -29.5603 19.7151 -39.7845 19.7151 -34.7188 -29.3524 -39.7845 -29.3524 -9.57624 GPRESSAVG: 41265000 -28.471 16.899 -39.6695 20.4465 -35.5598 -26.206 -41.4192 -29.3553 -10.9082 TIMING: 41265000 CPU: 2915.31, 0.00856143/step Wall: 2915.31, 0.00856143/step, 20.7734 hours remaining, 3778.609375 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: 41265000 1905.1236 10354.2694 6844.6725 85.7582 -68015.5244 -491.5284 0.0000 0.0000 22062.0070 -27255.2222 311.7694 -49317.2291 -27081.6272 310.3031 -305.0492 -277.7268 311834.8300 -24.6184 -24.9797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41265000 PRESSURE: 41265500 69.8279 -462.105 -115.433 -462.105 -248.778 9.03128 -115.433 9.03128 111.904 GPRESSURE: 41265500 26.1273 -358.615 -36.5855 -253.28 -159.378 40.7374 -67.4045 -167.1 176.172 PRESSAVG: 41265500 20.6417 -69.2361 -45.3959 -69.2361 -4.51276 -30.0453 -45.3959 -30.0453 -10.26 GPRESSAVG: 41265500 20.3421 -69.6809 -44.8913 -69.6084 -3.71829 -30.8523 -45.6614 -30.3779 -8.04247 TIMING: 41265500 CPU: 2919.55, 0.00849487/step Wall: 2919.55, 0.00849487/step, 20.6107 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41265500 1812.2522 10416.2857 6878.6556 84.2075 -68193.2107 -534.4518 0.0000 0.0000 21989.4219 -27546.8397 310.7436 -49536.2616 -27370.2750 310.3945 -22.3486 14.3069 310981.5234 1.9563 2.8604 LDB: ============= START OF LOAD BALANCING ============== 2925.19 LDB: ============== END OF LOAD BALANCING =============== 2925.19 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2925.19 LDB: ============= START OF LOAD BALANCING ============== 2925.53 LDB: Largest compute 1444 load 0.035305 is 11.9% of average load 0.296760 LDB: Average compute 0.010197 is 3.4% of average load 0.296760 LDB: TIME 2925.53 LOAD: AVG 0.29676 MAX 0.31909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2925.53 LOAD: AVG 0.29676 MAX 0.31909 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2925.54 LOAD: AVG 0.29676 MAX 0.312032 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2925.54 LDB: =============== DONE WITH MIGRATION ================ 2925.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41266000 -1070.11 46.4696 -407.084 46.4696 -582.289 334.754 -407.084 334.754 -886.589 GPRESSURE: 41266000 -1012.42 105.93 -373.191 -13.8494 -607.851 347.812 -438.836 322.184 -830.386 PRESSAVG: 41266000 -23.955 -62.161 16.2053 -62.161 -18.3155 -28.285 16.2053 -28.285 -26.556 GPRESSAVG: 41266000 -23.8955 -62.1811 16.329 -58.7334 -18.3865 -28.6593 15.4138 -27.526 -25.5233 TIMING: 41266000 CPU: 2923.81, 0.00851371/step Wall: 2923.81, 0.00851371/step, 20.6552 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41266000 1908.9617 10414.5478 6878.8064 79.3433 -67590.4042 -864.3184 0.0000 0.0000 21775.0899 -27397.9734 307.7148 -49173.0634 -27223.3722 309.8429 -846.3278 -816.8845 312094.2392 -22.9422 -22.6018 PRESSURE: 41266500 -385.606 -453.889 133.174 -453.889 -662.478 -265.737 133.174 -265.737 -600.964 GPRESSURE: 41266500 -246.533 -403.129 31.479 -332.303 -687.6 -300.843 -68.8018 -201.716 -648.509 PRESSAVG: 41266500 41.5986 -60.1434 -64.0823 -60.1434 -20.4236 22.4637 -64.0823 22.4637 -10.5266 GPRESSAVG: 41266500 42.2528 -59.4805 -63.8917 -57.7447 -22.8143 21.2329 -66.2052 24.5683 -10.438 TIMING: 41266500 CPU: 2928.08, 0.008545/step Wall: 2928.08, 0.008545/step, 20.7299 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41266500 1831.5331 10322.4193 6826.1369 87.4189 -67874.6720 -637.2799 0.0000 0.0000 22106.9844 -27337.4592 312.4050 -49444.4436 -27169.5596 310.3240 -549.6828 -527.5476 310965.8508 3.5494 3.0001 PRESSURE: 41267000 128.898 -161.679 -280.498 -161.679 90.7028 373.602 -280.498 373.602 -45.5011 GPRESSURE: 41267000 279.22 -150.669 -381.735 -100.489 76.8487 420.882 -94.3515 345.863 -73.9163 PRESSAVG: 41267000 22.4676 -63.6176 39.8422 -63.6176 10.9405 -5.67458 39.8422 -5.67458 -6.21495 GPRESSAVG: 41267000 21.0563 -65.4115 39.6846 -65.9647 11.3787 -5.81618 42.2099 -6.42695 -8.24157 TIMING: 41267000 CPU: 2932.39, 0.00860509/step Wall: 2932.39, 0.00860509/step, 20.8745 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41267000 1823.6978 10235.0232 6872.0851 87.6540 -67712.8765 -614.8476 0.0000 0.0000 21871.3235 -27437.9404 309.0747 -49309.2639 -27268.0026 309.0438 58.0331 94.0508 311461.2089 9.0644 8.0645 PRESSURE: 41267500 -67.1823 42.0097 37.845 42.0097 -61.6864 288.537 37.845 288.537 533.163 GPRESSURE: 41267500 12.4877 -48.1976 4.59144 148.754 44.1558 210.041 -170.677 164.292 351.559 PRESSAVG: 41267500 29.9928 -29.4858 11.7311 -29.4858 -9.40769 8.0341 11.7311 8.0341 19.4838 GPRESSAVG: 41267500 32.346 -27.4795 10.7064 -30.993 -8.13178 10.1829 11.6911 6.84114 20.7966 TIMING: 41267500 CPU: 2936.76, 0.00875271/step Wall: 2936.76, 0.00875271/step, 21.2314 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41267500 1914.8745 10328.3848 6854.5549 95.2262 -67767.2081 -680.0095 0.0000 0.0000 21868.1059 -27386.0713 309.0292 -49254.1771 -27215.0331 309.4246 134.7647 136.0674 310172.8906 13.3563 15.0036 LDB: ============= START OF LOAD BALANCING ============== 2939 LDB: ============== END OF LOAD BALANCING =============== 2939 LDB: =============== DONE WITH MIGRATION ================ 2939 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2939.35 LDB: Largest compute 754 load 0.035703 is 12.0% of average load 0.296744 LDB: Average compute 0.010227 is 3.4% of average load 0.296744 LDB: TIME 2939.35 LOAD: AVG 0.296744 MAX 0.333418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2939.35 LOAD: AVG 0.296744 MAX 0.333418 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2939.36 LOAD: AVG 0.296744 MAX 0.312618 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2939.36 LDB: =============== DONE WITH MIGRATION ================ 2939.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 41268000 -30.4347 168.058 221.471 168.058 110.926 267.554 221.471 267.554 -65.024 GPRESSURE: 41268000 -83.3779 184.878 65.5522 125.609 129.858 357.347 180.667 66.3877 -66.0803 PRESSAVG: 41268000 104.004 -78.3701 -31.423 -78.3701 -94.9012 -19.2233 -31.423 -19.2233 -7.92874 GPRESSAVG: 41268000 102.9 -77.152 -31.6938 -76.5059 -92.9133 -18.0889 -30.453 -17.9447 -6.56622 TIMING: 41268000 CPU: 2941.05, 0.00857095/step Wall: 2941.05, 0.00857095/step, 20.7893 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41268000 1865.3251 10377.7828 6845.1439 76.8874 -67750.6196 -696.7247 0.0000 0.0000 21927.3213 -27354.8837 309.8660 -49282.2050 -27184.6922 309.0861 5.1556 -6.5334 311186.4008 0.3914 1.1403 PRESSURE: 41268500 494.882 164.881 251.066 164.881 408.768 304.91 251.066 304.91 -520.437 GPRESSURE: 41268500 463.28 130.93 198.678 172.279 413.31 336.322 52.4442 192.257 -418.039 PRESSAVG: 41268500 102.078 -60.3981 32.0289 -60.3981 -62.867 15.6859 32.0289 15.6859 -20.4975 GPRESSAVG: 41268500 101.382 -60.7561 32.6947 -61.4353 -61.7995 15.2367 31.908 16.3075 -20.2151 TIMING: 41268500 CPU: 2945.29, 0.00847713/step Wall: 2945.29, 0.00847713/step, 20.5606 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41268500 1875.8326 10385.8373 6819.2594 76.6665 -67721.4640 -569.9242 0.0000 0.0000 21895.5408 -27238.2517 309.4169 -49133.7925 -27064.1495 309.8880 127.7378 152.8505 311130.7270 6.2379 6.4557 PRESSURE: 41269000 38.397 228.01 -108.241 228.01 -511.446 -421.296 -108.241 -421.296 -177.471 GPRESSURE: 41269000 7.25032 138.106 -91.1751 -27.8286 -381.67 -379.061 -74.7247 -304.361 -128.35 PRESSAVG: 41269000 11.7835 -73.8198 21.4943 -73.8198 -4.49559 -36.4113 21.4943 -36.4113 24.8803 GPRESSAVG: 41269000 12.4789 -72.707 22.4866 -75.6332 -3.42453 -37.0294 20.9648 -35.4144 25.7202 TIMING: 41269000 CPU: 2949.56, 0.00855595/step Wall: 2949.56, 0.00855595/step, 20.7506 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41269000 1923.8303 10286.6417 6825.0547 78.1220 -67412.3013 -776.0520 0.0000 0.0000 22238.2820 -26836.4224 314.2604 -49074.7045 -26670.8038 311.0831 -216.8402 -167.5899 311034.2836 10.7227 11.5915 LDB: ============= START OF LOAD BALANCING ============== 2952.66 LDB: ============== END OF LOAD BALANCING =============== 2952.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2952.66 LDB: ============= START OF LOAD BALANCING ============== 2953 LDB: Largest compute 952 load 0.041413 is 13.8% of average load 0.299145 LDB: Average compute 0.010167 is 3.4% of average load 0.299145 LDB: TIME 2953 LOAD: AVG 0.299145 MAX 0.32461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2953.01 LOAD: AVG 0.299145 MAX 0.32461 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2953.01 LOAD: AVG 0.299145 MAX 0.315331 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2953.01 LDB: =============== DONE WITH MIGRATION ================ 2953.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41269500 39.2423 -276.872 436.532 -276.872 -170.801 -99.1478 436.532 -99.1478 366.92 GPRESSURE: 41269500 256.197 -224.668 343.933 -226.7 -85.217 -10.6787 184.372 -3.44153 142.512 PRESSAVG: 41269500 6.51047 -29.7614 -21.2112 -29.7614 27.2883 66.3438 -21.2112 66.3438 13.9784 GPRESSAVG: 41269500 7.11947 -32.7763 -19.8632 -28.4769 27.5039 67.2657 -21.8771 65.3212 13.5599 TIMING: 41269500 CPU: 2953.83, 0.00853603/step Wall: 2953.83, 0.00853602/step, 20.701 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41269500 1855.9609 10350.2472 6862.5386 95.2798 -67758.9037 -435.5896 0.0000 0.0000 22145.8536 -26884.6130 312.9542 -49030.4667 -26708.2402 312.4542 78.4535 104.4974 311874.7157 15.9257 16.0611 WRITING COORDINATES TO DCD FILE AT STEP 41270000 WRITING COORDINATES TO RESTART FILE AT STEP 41270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41270000 -55.9862 100.17 -100.727 100.17 121.111 259.837 -100.727 259.837 -610.019 GPRESSURE: 41270000 82.192 128.127 -43.8224 61.0464 -57.2772 478.491 97.1972 156.253 -475.075 PRESSAVG: 41270000 40.7013 -5.47848 28.8117 -5.47848 -41.4038 -10.3922 28.8117 -10.3922 -4.02728 GPRESSAVG: 41270000 39.2402 -4.09846 31.5004 -6.56179 -39.9363 -10.6137 27.2453 -9.37099 -3.1542 TIMING: 41270000 CPU: 2958.06, 0.00846123/step Wall: 2958.06, 0.00846123/step, 20.5185 hours remaining, 3778.609375 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: 41270000 1875.7893 10386.2241 6878.0589 97.9239 -67762.7465 -623.2332 0.0000 0.0000 21910.4573 -27237.5262 309.6277 -49147.9835 -27069.9342 311.6912 -181.6315 -150.0533 312060.4152 -1.5766 -1.2834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41270000 PRESSURE: 41270500 -746.734 363.309 95.9151 363.309 -670.238 79.4681 95.9151 79.4681 464.886 GPRESSURE: 41270500 -715.127 326.953 33.0362 250.423 -631.848 -63.8063 114.629 134.08 492.3 PRESSAVG: 41270500 48.7066 37.0985 20.9067 37.0985 -19.3213 -63.0803 20.9067 -63.0803 17.7719 GPRESSAVG: 41270500 48.9152 37.4625 20.8219 35.7835 -20.1267 -64.9039 21.9875 -62.4798 17.1913 TIMING: 41270500 CPU: 2962.33, 0.008533/step Wall: 2962.33, 0.008533/step, 20.6913 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41270500 1877.6127 10258.5772 6786.6512 88.0343 -67754.7971 -765.5010 0.0000 0.0000 22016.1607 -27493.2619 311.1215 -49509.4226 -27318.8805 310.0337 -317.3621 -284.8916 310017.4449 15.7191 15.3266 LDB: ============= START OF LOAD BALANCING ============== 2966.27 LDB: ============== END OF LOAD BALANCING =============== 2966.27 LDB: =============== DONE WITH MIGRATION ================ 2966.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2966.61 LDB: Largest compute 754 load 0.037684 is 12.7% of average load 0.297007 LDB: Average compute 0.010228 is 3.4% of average load 0.297007 LDB: TIME 2966.61 LOAD: AVG 0.297007 MAX 0.323329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2966.61 LOAD: AVG 0.297007 MAX 0.323329 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2966.62 LOAD: AVG 0.297007 MAX 0.313002 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2966.62 LDB: =============== DONE WITH MIGRATION ================ 2966.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41271000 428.771 50.025 -21.3846 50.025 -49.1255 -32.1643 -21.3846 -32.1643 790.25 GPRESSURE: 41271000 341.654 20.0939 -167.377 -159.734 75.9435 80.937 40.0069 84.9045 795.252 PRESSAVG: 41271000 30.2131 -63.0296 29.8371 -63.0296 -48.54 -28.6697 29.8371 -28.6697 7.87908 GPRESSAVG: 41271000 30.4546 -60.4453 31.1648 -63.1639 -49.6316 -29.6814 30.8241 -26.4461 10.47 TIMING: 41271000 CPU: 2966.59, 0.00852685/step Wall: 2966.59, 0.00852685/step, 20.6752 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41271000 1904.0360 10297.8689 6841.6910 82.8072 -68007.2204 -399.9536 0.0000 0.0000 21704.5279 -27576.2430 306.7176 -49280.7708 -27417.3842 308.4607 389.9653 404.2831 309574.5974 -3.4826 -2.9023 PRESSURE: 41271500 31.8792 -262.733 -236.633 -262.733 91.6738 52.5891 -236.633 52.5891 1090.46 GPRESSURE: 41271500 -33.3726 -201.451 -346.356 -204.686 274.129 36.5147 -72.2608 -102.527 1066.72 PRESSAVG: 41271500 20.8533 -21.69 1.02486 -21.69 -28.0128 71.6716 1.02486 71.6716 10.8854 GPRESSAVG: 41271500 20.9633 -20.1734 -0.0397702 -20.5211 -27.618 70.6412 1.02512 71.3819 10.3121 TIMING: 41271500 CPU: 2970.84, 0.0085008/step Wall: 2970.84, 0.0085008/step, 20.6109 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41271500 1870.9489 10368.9253 6842.6177 98.2131 -68017.3183 -314.2448 0.0000 0.0000 21823.2783 -27327.5798 308.3958 -49150.8581 -27147.8752 308.9753 404.6710 435.8267 312040.5050 1.2420 1.2191 PRESSURE: 41272000 421.365 428.444 204.64 428.444 458.117 5.69437 204.64 5.69437 766.003 GPRESSURE: 41272000 451.875 411.972 261.094 383.715 554.25 -80.3155 415.578 122.185 742.385 PRESSAVG: 41272000 -28.8104 14.5789 -8.34677 14.5789 20.9174 30.1585 -8.34677 30.1585 -21.5466 GPRESSAVG: 41272000 -28.5079 15.951 -7.78388 16.2518 21.3918 30.2947 -8.84271 28.8474 -21.9026 TIMING: 41272000 CPU: 2975.13, 0.00856991/step Wall: 2975.13, 0.00856991/step, 20.7773 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41272000 1846.7665 10210.9318 6844.7999 84.5449 -68055.2630 -335.8207 0.0000 0.0000 21864.5430 -27539.4976 308.9789 -49404.0406 -27374.0398 308.7537 548.4950 582.8368 312243.1410 -9.8132 -9.6729 LDB: ============= START OF LOAD BALANCING ============== 2979.92 LDB: ============== END OF LOAD BALANCING =============== 2979.92 LDB: =============== DONE WITH MIGRATION ================ 2979.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2980.26 LDB: Largest compute 2937 load 0.040552 is 13.7% of average load 0.295217 LDB: Average compute 0.010141 is 3.4% of average load 0.295217 LDB: TIME 2980.26 LOAD: AVG 0.295217 MAX 0.319482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2980.26 LOAD: AVG 0.295217 MAX 0.319482 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2980.27 LOAD: AVG 0.295217 MAX 0.311104 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2980.27 LDB: =============== DONE WITH MIGRATION ================ 2980.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41272500 -11.1084 -68.6179 -225.558 -68.6179 -243.511 -189.245 -225.558 -189.245 -105.6 GPRESSURE: 41272500 31.9397 76.9333 -116.912 -153.561 -298.911 -17.9889 -191.774 -328.067 15.7045 PRESSAVG: 41272500 -67.0226 16.4343 58.3833 16.4343 68.5425 -25.8781 58.3833 -25.8781 26.7815 GPRESSAVG: 41272500 -67.2425 16.4531 58.4682 15.9326 68.9108 -25.2932 56.1292 -24.1784 26.7808 TIMING: 41272500 CPU: 2979.41, 0.00855472/step Wall: 2979.41, 0.00855472/step, 20.7393 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41272500 1912.4993 10240.9178 6880.6539 89.9364 -67759.0765 -607.9881 0.0000 0.0000 21980.2573 -27262.7999 310.6141 -49243.0572 -27088.2242 309.1446 -120.0731 -83.7556 312122.4596 9.4338 9.4830 PRESSURE: 41273000 -162.132 45.0873 102.521 45.0873 312.682 0.875372 102.521 0.875372 449.412 GPRESSURE: 41273000 -56.2799 112.104 -81.0171 77.7118 296.584 106.223 -27.6418 -6.5556 381.897 PRESSAVG: 41273000 -8.8435 -19.4525 -11.9671 -19.4525 -15.4813 7.86926 -11.9671 7.86926 38.7601 GPRESSAVG: 41273000 -7.88044 -21.0576 -12.1991 -21.8273 -14.3516 8.13865 -13.3505 9.49255 38.6796 TIMING: 41273000 CPU: 2983.61, 0.00840799/step Wall: 2983.61, 0.00840799/step, 20.3824 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41273000 1953.5141 10389.5617 6905.7928 73.8435 -68042.0354 -376.0050 0.0000 0.0000 22022.6705 -27072.6577 311.2135 -49095.3283 -26902.7222 310.4186 199.9876 207.4004 311835.9555 4.8117 5.4825 PRESSURE: 41273500 671.679 106.426 73.8895 106.426 321.451 35.6487 73.8895 35.6487 -79.6777 GPRESSURE: 41273500 528.307 81.9647 180.468 100.095 416.211 -85.8994 272.991 -20.0467 -54.1787 PRESSAVG: 41273500 -17.0969 -34.6094 42.4586 -34.6094 -9.44743 -23.6732 42.4586 -23.6732 -17.1597 GPRESSAVG: 41273500 -16.42 -35.7473 42.3154 -32.2941 -10.3502 -23.6717 41.6243 -22.4033 -17.417 TIMING: 41273500 CPU: 2987.86, 0.0084971/step Wall: 2987.86, 0.0084971/step, 20.5972 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41273500 1881.1889 10457.5852 6822.0107 90.4589 -67796.3481 -517.7285 0.0000 0.0000 22048.0379 -27014.7950 311.5720 -49062.8329 -26841.5041 310.3131 304.4840 296.7800 312013.6659 -14.5680 -14.7291 LDB: ============= START OF LOAD BALANCING ============== 2993.51 LDB: ============== END OF LOAD BALANCING =============== 2993.51 LDB: =============== DONE WITH MIGRATION ================ 2993.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2993.85 LDB: Largest compute 754 load 0.040155 is 13.5% of average load 0.296365 LDB: Average compute 0.010187 is 3.4% of average load 0.296365 LDB: TIME 2993.85 LOAD: AVG 0.296365 MAX 0.323605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 2993.86 LOAD: AVG 0.296365 MAX 0.323605 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 2993.86 LOAD: AVG 0.296365 MAX 0.312417 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 2993.86 LDB: =============== DONE WITH MIGRATION ================ 2993.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41274000 -136.582 -168.805 -311.868 -168.805 132.889 175.765 -311.868 175.765 342.487 GPRESSURE: 41274000 -1.28496 -76.3106 -96.3263 -138.697 33.455 202.152 -173.1 126.162 371.928 PRESSAVG: 41274000 -21.7854 31.289 78.327 31.289 4.63397 5.8461 78.327 5.8461 -20.4693 GPRESSAVG: 41274000 -21.7584 31.5356 78.8591 29.0961 4.58046 6.47025 79.6166 6.77655 -20.2267 TIMING: 41274000 CPU: 2992.13, 0.00855201/step Wall: 2992.13, 0.00855201/step, 20.7291 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41274000 1858.0536 10369.4336 6835.3388 85.2456 -67674.4797 -518.3021 0.0000 0.0000 21880.0780 -27164.6322 309.1984 -49044.7102 -26995.8948 310.7990 112.9311 134.6994 311692.9089 -12.5403 -12.4682 PRESSURE: 41274500 207.311 35.9555 -156.641 35.9555 -509.08 -143.363 -156.641 -143.363 215.618 GPRESSURE: 41274500 222.053 85.6757 -228.355 -41.6241 -441.125 -115.28 -92.5718 -98.2393 281.476 PRESSAVG: 41274500 76.0748 20.2129 6.13042 20.2129 -83.0892 -41.3288 6.13042 -41.3288 32.9045 GPRESSAVG: 41274500 77.4335 21.8999 5.19821 21.5158 -82.5589 -41.6284 6.66659 -41.3044 31.8278 TIMING: 41274500 CPU: 2996.37, 0.00847703/step Wall: 2996.37, 0.00847703/step, 20.5462 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41274500 1913.7478 10223.1631 6894.2337 80.7347 -67555.3405 -592.1940 0.0000 0.0000 21998.1064 -27037.5488 310.8663 -49035.6552 -26854.2409 310.6287 -28.7169 20.8009 312036.2408 8.6300 8.9008 WRITING COORDINATES TO DCD FILE AT STEP 41275000 WRITING COORDINATES TO RESTART FILE AT STEP 41275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41275000 -22.166 51.5628 442.393 51.5628 233.532 -231.833 442.393 -231.833 102.528 GPRESSURE: 41275000 -58.0475 -8.97453 292.027 -94.8691 415.72 -317.846 489.373 -117.696 -6.2527 PRESSAVG: 41275000 -17.9548 -2.03514 -15.001 -2.03514 67.5109 24.9365 -15.001 24.9365 28.7446 GPRESSAVG: 41275000 -16.3794 -2.77623 -14.6817 -2.31783 67.0127 28.3607 -14.6839 24.6015 29.282 TIMING: 41275000 CPU: 3000.71, 0.00868049/step Wall: 3000.71, 0.00868049/step, 21.0381 hours remaining, 3778.609375 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: 41275000 1870.2082 10373.8771 6903.9242 88.1354 -67649.9984 -466.5805 0.0000 0.0000 22069.8726 -26810.5613 311.8805 -48880.4339 -26645.7475 311.0869 104.6311 117.1400 312432.8244 26.1002 26.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41275000 PRESSURE: 41275500 176.805 184.437 252.911 184.437 674.816 373.929 252.911 373.929 -212.006 GPRESSURE: 41275500 429.696 264.778 191.787 -13.1062 434.765 511.516 364.41 291.621 -115.046 PRESSAVG: 41275500 3.9976 12.0355 109.351 12.0355 4.27654 81.6303 109.351 81.6303 -2.91863 GPRESSAVG: 41275500 4.46043 12.2412 109.152 9.13459 4.30096 80.5785 109.193 82.011 -3.14578 TIMING: 41275500 CPU: 3004.98, 0.00853411/step Wall: 3004.98, 0.00853411/step, 20.6822 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41275500 1876.4659 10377.3986 6846.8843 94.3211 -67449.5971 -699.3381 0.0000 0.0000 21957.1399 -26996.7253 310.2874 -48953.8652 -26820.0629 310.9176 213.2050 249.8049 311431.7076 1.7852 1.8719 LDB: ============= START OF LOAD BALANCING ============== 3007.21 LDB: ============== END OF LOAD BALANCING =============== 3007.21 LDB: =============== DONE WITH MIGRATION ================ 3007.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3007.55 LDB: Largest compute 952 load 0.040811 is 13.8% of average load 0.295858 LDB: Average compute 0.010170 is 3.4% of average load 0.295858 LDB: TIME 3007.55 LOAD: AVG 0.295858 MAX 0.322773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3007.56 LOAD: AVG 0.295858 MAX 0.322773 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3007.56 LOAD: AVG 0.295858 MAX 0.31169 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3007.56 LDB: =============== DONE WITH MIGRATION ================ 3007.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41276000 -112.148 -176.316 -48.9212 -176.316 -676.883 67.183 -48.9212 67.183 -201.73 GPRESSURE: 41276000 -248.005 -155.988 -4.83724 -112.866 -478.681 135.576 -294.395 27.0656 -160.313 PRESSAVG: 41276000 35.3503 -61.7347 -21.1988 -61.7347 -28.0897 83.11 -21.1988 83.11 -18.7037 GPRESSAVG: 41276000 34.9611 -62.9831 -21.3501 -61.8404 -25.8477 81.3857 -23.2678 84.0427 -17.5177 TIMING: 41276000 CPU: 3009.23, 0.00849092/step Wall: 3009.23, 0.00849092/step, 20.5763 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41276000 1929.2356 10507.1494 6870.0523 81.9220 -67466.1133 -847.5029 0.0000 0.0000 21936.9791 -26988.2777 310.0025 -48925.2568 -26820.7050 310.6545 -330.2535 -295.6663 310886.9944 -3.8144 -2.8014 PRESSURE: 41276500 -229.637 -215.655 -440.66 -215.655 212.549 -100.664 -440.66 -100.664 -759.89 GPRESSURE: 41276500 -187.362 -168.755 -367.522 46.239 74.7269 -39.8536 -556.266 -256.304 -565.906 PRESSAVG: 41276500 41.4049 -27.2384 76.2412 -27.2384 -41.4888 33.2222 76.2412 33.2222 27.4213 GPRESSAVG: 41276500 42.0004 -27.3297 76.6355 -26.1296 -43.4128 35.9152 78.2824 33.6444 27.048 TIMING: 41276500 CPU: 3013.47, 0.00848286/step Wall: 3013.47, 0.00848286/step, 20.5556 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41276500 1829.6673 10250.0492 6852.4094 75.7341 -67791.6775 -701.8773 0.0000 0.0000 22058.2931 -27427.4018 311.7169 -49485.6948 -27250.4975 309.9082 -258.9926 -226.1806 311744.7241 9.1125 8.5452 PRESSURE: 41277000 -457.379 -83.3041 79.7208 -83.3041 -501.796 265.202 79.7208 265.202 -377.994 GPRESSURE: 41277000 -551.251 -52.4923 -87.9857 -110.707 -419.796 160.629 -152.805 -110.574 -328.013 PRESSAVG: 41277000 8.36428 -53.3016 -2.62394 -53.3016 -44.7295 -13.9227 -2.62393 -13.9227 15.2146 GPRESSAVG: 41277000 10.3259 -54.3644 -3.72979 -54.2907 -45.1956 -14.1299 -3.08743 -15.4644 12.9491 TIMING: 41277000 CPU: 3017.71, 0.00848171/step Wall: 3017.71, 0.00848171/step, 20.5517 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41277000 1906.6020 10467.6275 6911.1561 85.6834 -67982.0874 -559.2379 0.0000 0.0000 21702.6283 -27467.6280 306.6908 -49170.2562 -27293.8207 308.2897 -445.7228 -433.0200 310942.7557 -7.0502 -7.3069 LDB: ============= START OF LOAD BALANCING ============== 3020.81 LDB: ============== END OF LOAD BALANCING =============== 3020.81 LDB: =============== DONE WITH MIGRATION ================ 3020.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3021.14 LDB: Largest compute 952 load 0.040560 is 13.7% of average load 0.296202 LDB: Average compute 0.010184 is 3.4% of average load 0.296202 LDB: TIME 3021.15 LOAD: AVG 0.296202 MAX 0.319765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3021.15 LOAD: AVG 0.296202 MAX 0.319765 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3021.15 LOAD: AVG 0.296202 MAX 0.3124 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3021.15 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3021.16 PRESSURE: 41277500 -60.4671 -366.983 -191.606 -366.983 105.982 534.346 -191.606 534.346 421 GPRESSURE: 41277500 -53.1293 -275.07 -260.221 -308.861 127.259 517.943 2.81288 382.428 437.794 PRESSAVG: 41277500 7.14507 -28.5385 -23.3113 -28.5385 29.9571 66.6541 -23.3113 66.6541 -35.4313 GPRESSAVG: 41277500 8.59158 -26.8995 -23.0715 -26.6315 27.2493 67.0124 -20.5096 67.7241 -35.3164 TIMING: 41277500 CPU: 3021.97, 0.00853207/step Wall: 3021.97, 0.00853207/step, 20.6725 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41277500 1852.0231 10245.6363 6894.8807 83.4574 -67393.7729 -760.6880 0.0000 0.0000 21970.2675 -27108.1958 310.4729 -49078.4634 -26930.4423 310.3527 155.5049 170.6414 311153.7984 0.5570 0.1748 PRESSURE: 41278000 -335.833 197.577 163.548 197.577 139.886 -276.125 163.548 -276.125 -236.826 GPRESSURE: 41278000 -255.213 226.137 304.111 172.961 167.994 -300.974 137.344 -236.83 -270.109 PRESSAVG: 41278000 -13.1848 -60.4056 31.7246 -60.4056 13.5809 -24.2868 31.7246 -24.2868 28.6883 GPRESSAVG: 41278000 -10.3997 -60.0103 31.422 -62.1508 15.6862 -24.1347 30.3036 -20.9083 27.4367 TIMING: 41278000 CPU: 3026.28, 0.00861658/step Wall: 3026.28, 0.00861658/step, 20.8761 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41278000 1867.6977 10236.2698 6824.0032 92.6229 -67657.8433 -559.4626 0.0000 0.0000 21940.8244 -27255.8879 310.0569 -49196.7123 -27075.9054 311.1531 -144.2573 -119.1094 312095.3388 9.6948 10.9077 PRESSURE: 41278500 -414.6 -249.861 -221.759 -249.861 -565.752 -226.867 -221.759 -226.867 -82.3312 GPRESSURE: 41278500 -413.193 -221.757 -175.043 -102.783 -519.353 -353.583 -202.75 -62.3307 -29.9754 PRESSAVG: 41278500 13.3112 8.42964 14.492 8.42964 29.2089 -9.52621 14.492 -9.52621 20.0218 GPRESSAVG: 41278500 12.4592 8.07141 13.5742 8.48489 29.3225 -10.3043 17.3545 -10.1768 19.537 TIMING: 41278500 CPU: 3030.54, 0.00852019/step Wall: 3030.54, 0.00852019/step, 20.6414 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41278500 1894.2436 10350.5552 6828.5044 84.0427 -67500.1513 -727.3409 0.0000 0.0000 21999.2313 -27070.9151 310.8822 -49070.1463 -26905.1664 310.4122 -354.2279 -320.8404 311611.5714 20.8473 20.4396 LDB: ============= START OF LOAD BALANCING ============== 3034.46 LDB: ============== END OF LOAD BALANCING =============== 3034.46 LDB: =============== DONE WITH MIGRATION ================ 3034.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3034.8 LDB: Largest compute 754 load 0.043070 is 14.6% of average load 0.295379 LDB: Average compute 0.010145 is 3.4% of average load 0.295379 LDB: TIME 3034.8 LOAD: AVG 0.295379 MAX 0.329699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3034.81 LOAD: AVG 0.295379 MAX 0.329699 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3034.81 LOAD: AVG 0.295379 MAX 0.311548 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3034.81 LDB: =============== DONE WITH MIGRATION ================ 3034.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41279000 -343.48 -231.947 275.64 -231.947 33.1902 -96.6239 275.64 -96.6239 625.159 GPRESSURE: 41279000 -385.735 -171.261 241.394 -210.665 124.361 -100.932 269.857 -234.153 624.585 PRESSAVG: 41279000 32.3805 11.0449 42.4018 11.0449 -14.6778 19.0767 42.4018 19.0767 -16.6804 GPRESSAVG: 41279000 29.49 9.75577 40.7443 13.7985 -12.8063 19.6387 42.8225 20.6715 -15.3086 TIMING: 41279000 CPU: 3034.76, 0.00843101/step Wall: 3034.76, 0.00843101/step, 20.4241 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41279000 1910.1862 10330.1969 6815.3698 88.0242 -67631.7007 -508.7295 0.0000 0.0000 22005.7237 -26990.9293 310.9740 -48996.6530 -26822.0438 311.0922 104.9563 121.0703 311740.2226 0.3407 0.4584 PRESSURE: 41279500 330.14 129.933 261.167 129.933 -327.707 42.3234 261.167 42.3234 230.211 GPRESSURE: 41279500 238.059 209.705 188.925 202.445 -220.806 90.4867 351.296 -75.2494 249.5 PRESSAVG: 41279500 13.799 -66.2914 58.7517 -66.2914 19.4998 31.5838 58.7517 31.5838 0.214707 GPRESSAVG: 41279500 16.2133 -67.2352 61.142 -66.4155 17.625 28.2315 59.1137 30.8081 -1.74327 TIMING: 41279500 CPU: 3038.98, 0.00844419/step Wall: 3038.98, 0.0084442/step, 20.4549 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41279500 1834.1387 10285.5164 6853.1553 71.4231 -67511.5747 -612.4661 0.0000 0.0000 21932.3237 -27147.4836 309.9367 -49079.8072 -26985.3813 309.8658 77.5483 88.9176 313008.3287 11.1712 10.6984 WRITING COORDINATES TO DCD FILE AT STEP 41280000 WRITING COORDINATES TO RESTART FILE AT STEP 41280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41280000 -99.2802 336.829 -249.071 336.829 -223.871 87.3614 -249.071 87.3614 242.154 GPRESSURE: 41280000 -10.3413 270.133 -258.192 94.2088 -202.225 109.078 -152.396 40.3619 194.775 PRESSAVG: 41280000 -22.5558 26.5271 17.9279 26.5271 -78.434 43.0466 17.9279 43.0466 8.0483 GPRESSAVG: 41280000 -24.0908 27.8283 16.1863 23.3323 -77.889 42.0791 19.2182 44.5226 8.26403 TIMING: 41280000 CPU: 3043.24, 0.008528/step Wall: 3043.24, 0.008528/step, 20.6567 hours remaining, 3778.609375 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: 41280000 1866.5667 10353.1843 6818.7332 79.0732 -67694.3034 -629.1712 0.0000 0.0000 21878.3092 -27327.6080 309.1734 -49205.9171 -27152.1173 309.3015 -26.9992 -5.9304 311620.7835 -30.9805 -31.2386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41280000 LDB: ============= START OF LOAD BALANCING ============== 3048.05 LDB: ============== END OF LOAD BALANCING =============== 3048.05 LDB: =============== DONE WITH MIGRATION ================ 3048.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3048.38 LDB: Largest compute 2937 load 0.038652 is 13.1% of average load 0.295334 LDB: Average compute 0.010137 is 3.4% of average load 0.295334 LDB: TIME 3048.38 LOAD: AVG 0.295334 MAX 0.322755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3048.39 LOAD: AVG 0.295334 MAX 0.322755 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3048.39 LOAD: AVG 0.295334 MAX 0.311511 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3048.39 LDB: =============== DONE WITH MIGRATION ================ 3048.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41280500 -954.583 166.271 -83.5391 166.271 111.833 180.976 -83.5391 180.976 -194.285 GPRESSURE: 41280500 -924.601 -14.3686 0.275491 244.526 117.742 278.228 -54.1399 71.8872 -151.032 PRESSAVG: 41280500 -14.0873 40.9025 61.8811 40.9025 -39.2608 8.6532 61.8811 8.6532 -11.5624 GPRESSAVG: 41280500 -13.8306 40.5001 65.0509 43.1654 -38.1 7.8905 61.425 6.45354 -11.7537 TIMING: 41280500 CPU: 3047.52, 0.00854858/step Wall: 3047.52, 0.00854858/step, 20.7054 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41280500 1872.2328 10283.4155 6824.5210 80.2362 -67753.7636 -573.8372 0.0000 0.0000 21900.1307 -27367.0646 309.4818 -49267.1953 -27195.3816 309.1790 -345.6782 -319.2971 311462.7205 -21.6368 -21.2281 PRESSURE: 41281000 -287.796 -246.796 -262.704 -246.796 318.941 -43.4155 -262.704 -43.4155 -171.675 GPRESSURE: 41281000 -196.201 -198.454 -242.44 -396.467 258.585 -103.701 -126.891 -34.2929 -165.142 PRESSAVG: 41281000 43.4017 35.4505 58.6589 35.4505 -5.75002 24.4383 58.6589 24.4383 -7.60378 GPRESSAVG: 41281000 44.9374 34.8279 57.8148 34.7211 -6.59096 25.6131 57.0047 25.7238 -5.91362 TIMING: 41281000 CPU: 3051.75, 0.00846347/step Wall: 3051.75, 0.00846347/step, 20.4981 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41281000 1864.4758 10407.4146 6849.5676 81.6100 -67910.0353 -514.1304 0.0000 0.0000 21848.0329 -27373.0648 308.7456 -49221.0977 -27207.6469 309.5118 -46.8433 -34.2528 311318.4821 10.0160 10.8109 PRESSURE: 41281500 -218.145 16.4217 236.949 16.4217 -15.3963 410.997 236.949 410.997 -18.3288 GPRESSURE: 41281500 -89.4369 74.3438 235.566 -205.619 -10.3228 342.872 280.302 397.781 -129.587 PRESSAVG: 41281500 80.5296 63.2134 75.2406 63.2134 -12.9447 39.0268 75.2406 39.0268 28.4189 GPRESSAVG: 41281500 82.273 65.3154 74.108 63.3032 -14.7748 37.6029 75.4688 38.7788 30.4183 TIMING: 41281500 CPU: 3056, 0.00850082/step Wall: 3056, 0.00850082/step, 20.5873 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41281500 1901.5298 10267.5533 6865.5756 80.5663 -67715.9624 -420.1616 0.0000 0.0000 21941.2822 -27079.6168 310.0633 -49020.8990 -26911.8788 309.1258 -83.9567 -76.4490 312540.6443 32.0013 32.6389 LDB: ============= START OF LOAD BALANCING ============== 3061.6 LDB: ============== END OF LOAD BALANCING =============== 3061.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3061.6 LDB: ============= START OF LOAD BALANCING ============== 3061.94 LDB: Largest compute 952 load 0.040052 is 13.6% of average load 0.295138 LDB: Average compute 0.010133 is 3.4% of average load 0.295138 LDB: TIME 3061.94 LOAD: AVG 0.295138 MAX 0.318982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3061.94 LOAD: AVG 0.295138 MAX 0.318982 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3061.95 LOAD: AVG 0.295138 MAX 0.310966 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3061.95 LDB: =============== DONE WITH MIGRATION ================ 3061.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41282000 327.652 -282.702 273.924 -282.702 -644.552 -163.601 273.924 -163.601 -441.207 GPRESSURE: 41282000 225.609 -183.967 398.145 -206.034 -694.026 -52.8581 62.6246 -53.1495 -293.309 PRESSAVG: 41282000 -14.0182 15.0995 3.63648 15.0995 20.2205 49.8916 3.63648 49.8916 -43.7498 GPRESSAVG: 41282000 -13.9309 13.4948 4.80398 15.2022 19.971 50.1759 4.46425 49.8755 -42.9546 TIMING: 41282000 CPU: 3060.22, 0.00843999/step Wall: 3060.22, 0.00843999/step, 20.4388 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41282000 1867.3866 10406.7279 6843.7039 80.3429 -67742.7554 -451.3767 0.0000 0.0000 21889.0554 -27106.9155 309.3253 -48995.9709 -26946.2096 309.3961 -252.7025 -253.9085 313499.7834 -12.5159 -12.3048 PRESSURE: 41282500 -738.59 390.628 -108.538 390.628 -423.836 -1.46806 -108.538 -1.46806 -227.309 GPRESSURE: 41282500 -593.173 370.691 -33.0696 108.172 -451.104 33.0125 -340.747 -86.6175 -305.293 PRESSAVG: 41282500 26.1806 -0.899071 70.0068 -0.899071 -1.51932 -1.20206 70.0068 -1.20206 -9.12923 GPRESSAVG: 41282500 26.386 -1.95512 70.0761 1.26355 -2.62325 -0.890635 68.3128 -2.41013 -10.0716 TIMING: 41282500 CPU: 3064.44, 0.00844295/step Wall: 3064.44, 0.00844295/step, 20.4448 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41282500 1873.1044 10433.0103 6804.0803 76.6116 -67690.3673 -655.2040 0.0000 0.0000 22153.2024 -27005.5624 313.0581 -49158.7648 -26836.8982 310.3916 -463.2449 -449.8567 312033.3357 5.1773 4.5637 PRESSURE: 41283000 -67.4403 160.656 231.293 160.656 278.108 295.794 231.293 295.794 -700.844 GPRESSURE: 41283000 -130.849 108.396 295.147 75.9535 226.122 184.675 323.932 93.6966 -553.407 PRESSAVG: 41283000 -25.7076 9.75768 -13.4147 9.75768 20.68 16.6537 -13.4147 16.6537 -3.01903 GPRESSAVG: 41283000 -25.2302 8.41939 -15.9524 8.50002 22.3434 13.5353 -12.445 17.9991 -4.51284 TIMING: 41283000 CPU: 3068.68, 0.00847231/step Wall: 3068.68, 0.00847231/step, 20.5148 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41283000 1882.6428 10472.8735 6818.0496 73.7977 -67632.1015 -489.7739 0.0000 0.0000 21891.9745 -26982.5373 309.3665 -48874.5118 -26810.2221 310.9636 -163.3920 -152.7112 312779.0405 -2.6822 -2.4665 PRESSURE: 41283500 711.37 93.6926 129.829 93.6926 -314.544 -90.0025 129.829 -90.0025 -76.1756 GPRESSURE: 41283500 821.902 99.9849 109.31 141.483 -252.294 -193.316 60.0875 103.66 -163.788 PRESSAVG: 41283500 52.3314 9.85 -31.3204 9.85 -40.5657 -21.2029 -31.3204 -21.2029 -11.04 GPRESSAVG: 41283500 52.4716 11.9747 -30.5708 12.344 -41.4801 -20.9555 -31.913 -19.9816 -10.9323 TIMING: 41283500 CPU: 3072.91, 0.00846724/step Wall: 3072.91, 0.00846724/step, 20.5013 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41283500 1876.3424 10377.1693 6882.7307 83.0615 -67777.1285 -562.5064 0.0000 0.0000 22073.5359 -27046.7952 311.9323 -49120.3310 -26872.1820 310.9729 106.8836 135.2734 312174.0732 0.2419 0.0198 LDB: ============= START OF LOAD BALANCING ============== 3075.15 LDB: ============== END OF LOAD BALANCING =============== 3075.15 LDB: =============== DONE WITH MIGRATION ================ 3075.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3075.48 LDB: Largest compute 952 load 0.037165 is 12.6% of average load 0.295998 LDB: Average compute 0.010183 is 3.4% of average load 0.295998 LDB: TIME 3075.48 LOAD: AVG 0.295998 MAX 0.323008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3075.48 LOAD: AVG 0.295998 MAX 0.323008 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3075.49 LOAD: AVG 0.295998 MAX 0.312142 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3075.49 LDB: =============== DONE WITH MIGRATION ================ 3075.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41284000 -172.038 -156.943 383.95 -156.943 -416.887 437.619 383.95 437.619 170.813 GPRESSURE: 41284000 -256.821 -219.035 390.075 -71.5729 -146.703 293.542 477.441 479.317 57.5329 PRESSAVG: 41284000 83.5783 33.8888 -3.63944 33.8888 -56.7886 6.50794 -3.63944 6.50794 -2.67684 GPRESSAVG: 41284000 81.6644 31.9982 -5.18451 32.0417 -55.7213 6.03238 -3.23098 6.13139 -1.48941 TIMING: 41284000 CPU: 3077.16, 0.00849969/step Wall: 3077.16, 0.00849969/step, 20.5787 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41284000 1847.1733 10221.5251 6876.1212 70.9412 -67614.7749 -533.6456 0.0000 0.0000 22013.4201 -27119.2396 311.0828 -49132.6597 -26936.1087 311.2782 -139.3705 -115.3302 312456.8837 8.0376 8.1512 PRESSURE: 41284500 188.019 63.1259 2.67447 63.1259 264.153 -52.9954 2.67447 -52.9954 -564.057 GPRESSURE: 41284500 272.13 105.284 -87.9064 -91.5556 60.3766 -82.8532 -47.8497 -41.8457 -413.416 PRESSAVG: 41284500 55.6989 26.0107 23.1203 26.0107 -66.3958 29.1168 23.1203 29.1168 3.37625 GPRESSAVG: 41284500 59.3059 24.7567 23.7324 27.3769 -68.3726 29.2909 24.7701 28.563 4.04088 TIMING: 41284500 CPU: 3081.4, 0.00847583/step Wall: 3081.4, 0.00847583/step, 20.5198 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41284500 1888.5759 10510.0526 6854.1412 89.5716 -67480.0051 -739.9371 0.0000 0.0000 21854.3159 -27023.2849 308.8344 -48877.6007 -26866.0353 310.2639 -37.2949 -26.9700 311967.6415 -2.4402 -1.6753 WRITING COORDINATES TO DCD FILE AT STEP 41285000 WRITING COORDINATES TO RESTART FILE AT STEP 41285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41285000 -59.8332 -240.844 -151.701 -240.844 -532.685 99.2809 -151.701 99.2809 -578.21 GPRESSURE: 41285000 19.6911 -100.998 -152.103 -429.735 -476.321 148.097 -81.1005 241.337 -581.087 PRESSAVG: 41285000 24.8363 50.8636 -12.2675 50.8636 -46.7686 20.9945 -12.2675 20.9945 18.9538 GPRESSAVG: 41285000 23.0641 50.932 -11.1079 50.0548 -46.6602 19.8267 -10.0538 22.7006 20.2411 TIMING: 41285000 CPU: 3085.71, 0.00861712/step Wall: 3085.71, 0.00861712/step, 20.8606 hours remaining, 3778.609375 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: 41285000 1938.0574 10351.1111 6900.5335 84.7866 -67586.4796 -650.0198 0.0000 0.0000 22075.0893 -26886.9214 311.9542 -48962.0107 -26719.5306 311.7505 -390.2427 -345.9058 311218.2157 -0.9929 -1.1183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41285000 LDB: ============= START OF LOAD BALANCING ============== 3088.79 LDB: ============== END OF LOAD BALANCING =============== 3088.79 LDB: =============== DONE WITH MIGRATION ================ 3088.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3089.14 LDB: Largest compute 140 load 0.038900 is 12.8% of average load 0.303182 LDB: Average compute 0.010194 is 3.4% of average load 0.303182 LDB: TIME 3089.14 LOAD: AVG 0.303182 MAX 0.333272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3089.14 LOAD: AVG 0.303182 MAX 0.333272 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3089.15 LOAD: AVG 0.303182 MAX 0.319338 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3089.15 LDB: =============== DONE WITH MIGRATION ================ 3089.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 41285500 716.77 301.968 134.349 301.968 436.37 -165.278 134.349 -165.278 -101.865 GPRESSURE: 41285500 632.724 320.395 59.1589 260.861 556.908 -108.482 17.8721 -57.3806 -51.6627 PRESSAVG: 41285500 12.0791 47.3475 36.4799 47.3475 -31.4626 -64.7447 36.4799 -64.7447 -40.1279 GPRESSAVG: 41285500 12.2628 46.9776 35.2035 47.111 -30.4019 -65.1892 34.7857 -64.6103 -39.5721 TIMING: 41285500 CPU: 3089.98, 0.00854901/step Wall: 3089.98, 0.00854901/step, 20.6945 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41285500 1834.2913 10337.2791 6853.2766 85.6352 -67664.7249 -614.1027 0.0000 0.0000 22121.9378 -27046.4075 312.6163 -49168.3453 -26859.9306 310.9457 350.4253 379.3233 312905.7118 -19.8371 -19.2371 PRESSURE: 41286000 218.842 -156.283 223.303 -156.283 580.299 -519.583 223.303 -519.583 -335.275 GPRESSURE: 41286000 349.575 -72.3901 225.259 -37.2109 346.425 -492.564 279.381 -347.508 -243.064 PRESSAVG: 41286000 26.4052 72.8323 29.3124 72.8323 14.0104 -35.5084 29.3124 -35.5084 10.482 GPRESSAVG: 41286000 24.3824 74.5647 29.8384 70.728 16.3579 -36.366 31.0316 -35.4841 8.05629 TIMING: 41286000 CPU: 3094.25, 0.00853654/step Wall: 3094.25, 0.00853654/step, 20.6632 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41286000 1905.6661 10403.7737 6797.5923 83.0519 -67908.1177 -296.6540 0.0000 0.0000 21958.2177 -27056.4699 310.3027 -49014.6876 -26890.0409 310.3877 154.6221 150.9784 311290.2890 16.9659 16.2655 PRESSURE: 41286500 -516.706 20.7995 52.3654 20.7995 -45.3789 209.795 52.3654 209.795 162.363 GPRESSURE: 41286500 -267.749 -3.04942 25.4075 -116.953 -216.785 98.4595 13.724 254.94 161.046 PRESSAVG: 41286500 -12.9644 -36.6613 -31.4075 -36.6613 5.56191 4.61573 -31.4075 4.61573 12.2098 GPRESSAVG: 41286500 -12.0969 -35.2307 -31.2277 -36.6422 3.84354 5.56921 -30.5075 4.56174 13.159 TIMING: 41286500 CPU: 3098.53, 0.00855953/step Wall: 3098.53, 0.00855953/step, 20.7176 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41286500 1830.5097 10263.2961 6838.1546 94.2652 -67544.1612 -508.3253 0.0000 0.0000 21928.4829 -27097.7781 309.8825 -49026.2610 -26928.1504 310.0614 -133.2408 -107.8292 312601.6609 1.6024 1.6352 LDB: ============= START OF LOAD BALANCING ============== 3102.47 LDB: ============== END OF LOAD BALANCING =============== 3102.47 LDB: =============== DONE WITH MIGRATION ================ 3102.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3102.81 LDB: Largest compute 754 load 0.037662 is 12.7% of average load 0.295549 LDB: Average compute 0.010156 is 3.4% of average load 0.295549 LDB: TIME 3102.81 LOAD: AVG 0.295549 MAX 0.328231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3102.82 LOAD: AVG 0.295549 MAX 0.328231 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3102.82 LOAD: AVG 0.295549 MAX 0.311753 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3102.82 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3102.82 PRESSURE: 41287000 132.827 -311.786 -35.8589 -311.786 -590.149 -63.0588 -35.8589 -63.0588 -8.34248 GPRESSURE: 41287000 91.5749 -288.671 7.84511 -254.571 -435.28 37.7661 -204.181 77.4421 35.273 PRESSAVG: 41287000 -4.45533 -25.1324 18.4019 -25.1324 -73.2021 -13.9153 18.4019 -13.9153 4.01346 GPRESSAVG: 41287000 -4.1236 -23.0695 18.5147 -25.1191 -71.9705 -13.2515 17.3162 -14.2555 2.95203 TIMING: 41287000 CPU: 3102.81, 0.00855185/step Wall: 3102.81, 0.00855185/step, 20.6979 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41287000 1850.5557 10350.6870 6853.4369 74.5994 -67698.0428 -659.5696 0.0000 0.0000 22094.3347 -27133.9988 312.2262 -49228.3334 -26966.5259 310.2327 -155.2217 -102.8107 311589.2295 -24.5480 -24.3807 PRESSURE: 41287500 14.8119 121.402 -249.778 121.402 474.993 -50.8598 -249.778 -50.8598 -426.021 GPRESSURE: 41287500 48.4987 82.8239 -240.29 16.9151 423.271 121.748 -70.9261 -146.982 -301.419 PRESSAVG: 41287500 41.2072 -8.23406 16.5355 -8.23406 0.0389149 -9.8242 16.5355 -9.8242 29.4563 GPRESSAVG: 41287500 42.1514 -9.28472 14.2766 -9.28293 0.53111 -7.17356 18.89 -10.1466 28.3575 TIMING: 41287500 CPU: 3107.06, 0.00850127/step Wall: 3107.06, 0.00850127/step, 20.5742 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41287500 1871.2341 10424.6455 6897.4016 85.9740 -67589.6139 -638.7914 0.0000 0.0000 21721.6128 -27227.5373 306.9591 -48949.1501 -27059.2094 311.8532 21.2611 56.7835 311749.0114 23.5674 23.6800 PRESSURE: 41288000 -108.897 132.118 -212.645 132.118 -102.135 281.134 -212.645 281.134 -221.411 GPRESSURE: 41288000 -70.5248 288.236 -106.705 -228.815 -87.8329 349.023 -26.8042 281.081 -194.469 PRESSAVG: 41288000 24.0439 -48.2033 -40.4218 -48.2033 -4.22333 -24.3493 -40.4218 -24.3493 -18.8741 GPRESSAVG: 41288000 26.0249 -48.1518 -37.83 -45.0232 -5.60325 -26.1746 -41.0814 -23.8208 -18.5616 TIMING: 41288000 CPU: 3111.32, 0.00852051/step Wall: 3111.32, 0.00852051/step, 20.6196 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41288000 1934.8456 10344.7030 6854.2384 85.3852 -67778.4124 -486.3402 0.0000 0.0000 21884.8557 -27160.7246 309.2659 -49045.5803 -26984.4364 310.5704 -144.1475 -117.6090 311420.0118 0.3155 0.6200 LDB: ============= START OF LOAD BALANCING ============== 3116.12 LDB: ============== END OF LOAD BALANCING =============== 3116.12 LDB: =============== DONE WITH MIGRATION ================ 3116.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3116.47 LDB: Largest compute 754 load 0.043330 is 14.5% of average load 0.299186 LDB: Average compute 0.010231 is 3.4% of average load 0.299186 LDB: TIME 3116.47 LOAD: AVG 0.299186 MAX 0.322158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3116.47 LOAD: AVG 0.299186 MAX 0.322158 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3116.47 LOAD: AVG 0.299186 MAX 0.315517 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3116.48 LDB: =============== DONE WITH MIGRATION ================ 3116.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 41288500 616.812 116.456 51.0177 116.456 103.675 -26.6671 51.0177 -26.6671 543.699 GPRESSURE: 41288500 510.749 108.52 -25.0197 209.322 163.359 12.3228 156.488 -118.427 650.528 PRESSAVG: 41288500 69.8142 -9.85961 -65.7607 -9.85961 -56.1953 7.35924 -65.7607 7.35924 -5.81549 GPRESSAVG: 41288500 70.0975 -10.6607 -66.2081 -8.48247 -53.3978 7.92914 -66.5226 6.64551 -5.87892 TIMING: 41288500 CPU: 3115.58, 0.00852352/step Wall: 3115.58, 0.00852352/step, 20.6257 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41288500 1811.2262 10374.6381 6844.1290 81.4030 -67877.5387 -402.6346 0.0000 0.0000 21836.8302 -27331.9468 308.5873 -49168.7770 -27158.8261 310.3848 421.3954 441.5453 311624.7150 2.6011 3.6069 PRESSURE: 41289000 -337.533 94.5912 20.0815 94.5912 -126.172 150.563 20.0815 150.563 -626.483 GPRESSURE: 41289000 -157.821 486.603 -15.499 -112.378 -43.285 133.299 23.2078 160.979 -793.347 PRESSAVG: 41289000 18.541 51.1612 -9.83494 51.1612 -73.6064 -61.0619 -9.83494 -61.0619 2.6598 GPRESSAVG: 41289000 19.3986 52.5328 -10.6321 49.3831 -76.7321 -62.6469 -10.1889 -58.7034 2.81305 TIMING: 41289000 CPU: 3119.83, 0.00850752/step Wall: 3119.83, 0.00850751/step, 20.5858 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41289000 1886.4937 10347.1718 6815.9103 74.1092 -67612.1966 -729.6044 0.0000 0.0000 22104.9968 -27113.1192 312.3769 -49218.1160 -26933.6102 310.4433 -363.3963 -331.4844 311112.5453 -17.4685 -18.1735 PRESSURE: 41289500 -149.982 253.5 -241.38 253.5 -393.831 -45.9578 -241.38 -45.9578 214.911 GPRESSURE: 41289500 -99.0062 207.261 -30.946 287.531 -392.618 -78.0365 -179.768 45.3617 196.422 PRESSAVG: 41289500 21.0622 -36.7091 11.3173 -36.7091 14.4694 52.3673 11.3173 52.3673 0.362353 GPRESSAVG: 41289500 19.9785 -38.9559 12.7857 -39.4157 12.9919 51.3746 9.54642 50.4984 0.577795 TIMING: 41289500 CPU: 3124.13, 0.00859772/step Wall: 3124.13, 0.00859773/step, 20.8029 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41289500 1814.3635 10366.9954 6810.9911 81.0125 -67895.8863 -670.5195 0.0000 0.0000 21950.0226 -27543.0207 310.1869 -49493.0433 -27366.4923 310.3511 -109.6339 -98.4009 312032.1512 11.9646 11.1827 LDB: ============= START OF LOAD BALANCING ============== 3129.79 LDB: ============== END OF LOAD BALANCING =============== 3129.79 LDB: =============== DONE WITH MIGRATION ================ 3129.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3130.13 LDB: Largest compute 138 load 0.039614 is 13.4% of average load 0.296518 LDB: Average compute 0.010202 is 3.4% of average load 0.296518 LDB: TIME 3130.13 LOAD: AVG 0.296518 MAX 0.322863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3130.14 LOAD: AVG 0.296518 MAX 0.322863 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3130.14 LOAD: AVG 0.296518 MAX 0.312729 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3130.14 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3130.14 PRESSURE: 41290000 385.9 172.312 116.473 172.312 161.149 -511.636 116.473 -511.636 79.2583 GPRESSURE: 41290000 305.698 91.5505 203.349 215.693 111.446 -701.775 153.454 -251.524 271.983 PRESSAVG: 41290000 32.4256 15.83 0.752165 15.83 -25.0562 -37.5127 0.752165 -37.5127 2.05674 GPRESSAVG: 41290000 31.2805 15.0547 1.2063 19.2144 -23.6558 -40.3517 1.09746 -35.8497 2.63454 TIMING: 41290000 CPU: 3128.42, 0.00857401/step Wall: 3128.42, 0.00857401/step, 20.7443 hours remaining, 3778.609375 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: 41290000 1857.1069 10415.7872 6864.2213 74.7503 -67798.5102 -565.7950 0.0000 0.0000 21972.4067 -27180.0328 310.5032 -49152.4395 -27006.7920 309.4169 208.7691 229.7093 310588.8083 3.1420 3.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41290000 WRITING COORDINATES TO DCD FILE AT STEP 41290000 WRITING COORDINATES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41290500 -239.976 287.357 -404.044 287.357 -678.198 -441.761 -404.044 -441.761 17.5137 GPRESSURE: 41290500 -194.544 305.99 -352.056 336.209 -584.866 -337.752 -177.382 -196.032 -72.6029 PRESSAVG: 41290500 22.6959 12.9868 -28.5254 12.9868 0.942433 4.6719 -28.5254 4.6719 32.4818 GPRESSAVG: 41290500 21.8109 15.7807 -29.1157 10.6735 0.512327 5.20854 -27.6065 4.54446 33.8657 TIMING: 41290500 CPU: 3132.74, 0.00864907/step Wall: 3132.74, 0.00864907/step, 20.9247 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41290500 1812.9844 10359.5507 6821.1381 85.0711 -67641.3623 -798.2217 0.0000 0.0000 21887.7761 -27473.0637 309.3072 -49360.8398 -27301.0836 310.2188 -300.2199 -284.0040 310580.0938 18.7067 18.7296 PRESSURE: 41291000 181.497 38.5932 56.1498 38.5932 551.363 -155.951 56.1498 -155.951 -193.397 GPRESSURE: 41291000 93.7521 8.11901 182.929 -235.943 643.312 -24.4941 5.20158 -227.403 -173.764 PRESSAVG: 41291000 38.8827 -25.7575 -7.07712 -25.7575 -8.78297 -33.5843 -7.07712 -33.5843 16.2281 GPRESSAVG: 41291000 38.9052 -26.5898 -6.10098 -25.2296 -5.29209 -33.939 -10.3853 -30.9761 16.4057 TIMING: 41291000 CPU: 3137, 0.00850709/step Wall: 3137, 0.00850709/step, 20.5801 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41291000 1864.7399 10269.0204 6829.1520 79.4252 -67659.7120 -719.4838 0.0000 0.0000 22014.4951 -27322.3632 311.0979 -49336.8583 -27149.9929 309.7453 179.8210 187.7667 310355.4203 15.4426 16.6730 PRESSURE: 41291500 357.366 -62.6398 -369.87 -62.6398 127.199 349.456 -369.87 349.456 -67.2362 GPRESSURE: 41291500 279.669 -151.956 -346.452 -83.0235 189.977 331.061 -44.9809 201.246 26.5503 PRESSAVG: 41291500 9.9741 -0.971249 -60.1157 -0.971249 -24.5364 -62.99 -60.1157 -62.99 20.4373 GPRESSAVG: 41291500 7.40705 -2.12664 -59.1372 -1.56253 -24.4108 -61.5209 -58.6442 -63.5396 19.9453 TIMING: 41291500 CPU: 3141.28, 0.00856788/step Wall: 3141.28, 0.00856788/step, 20.7259 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41291500 1900.9272 10459.3850 6868.5841 80.4357 -67918.0417 -499.4209 0.0000 0.0000 21986.3315 -27121.7991 310.7000 -49108.1306 -26946.3517 309.9092 139.1095 165.3984 310907.1713 1.9584 0.9805 LDB: ============= START OF LOAD BALANCING ============== 3143.52 LDB: ============== END OF LOAD BALANCING =============== 3143.52 LDB: =============== DONE WITH MIGRATION ================ 3143.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3143.87 LDB: Largest compute 952 load 0.040101 is 13.2% of average load 0.302674 LDB: Average compute 0.010183 is 3.4% of average load 0.302674 LDB: TIME 3143.87 LOAD: AVG 0.302674 MAX 0.329028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3143.87 LOAD: AVG 0.302674 MAX 0.329028 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3143.87 LOAD: AVG 0.302674 MAX 0.319125 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3143.88 LDB: =============== DONE WITH MIGRATION ================ 3143.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41292000 -340.377 254.735 -196.355 254.735 -524.457 244.204 -196.355 244.204 85.596 GPRESSURE: 41292000 -341.25 233.101 -157.683 156.742 -385.09 163.812 -271.324 256.911 -53.5165 PRESSAVG: 41292000 21.5676 -12.5142 -20.5426 -12.5142 4.30098 -5.46474 -20.5426 -5.46474 -28.3967 GPRESSAVG: 41292000 22.6184 -13.1338 -20.4548 -12.3403 5.00954 -6.05445 -21.4702 -7.78016 -29.8813 TIMING: 41292000 CPU: 3145.55, 0.00854197/step Wall: 3145.55, 0.00854197/step, 20.6621 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41292000 1881.1043 10482.2098 6855.9852 88.5159 -67860.3568 -522.4001 0.0000 0.0000 21909.5430 -27165.3988 309.6148 -49074.9417 -26993.1444 311.0825 -259.7460 -259.9521 311579.3980 -0.8427 -0.7511 PRESSURE: 41292500 -209.099 7.53582 -196.259 7.53582 1018.13 94.8642 -196.259 94.8642 301.968 GPRESSURE: 41292500 37.5433 -24.3282 -113.061 -134.655 851.495 123.236 -44.2564 -118.339 333.208 PRESSAVG: 41292500 -6.17907 -20.6627 63.749 -20.6627 22.433 -19.1078 63.749 -19.1078 15.0193 GPRESSAVG: 41292500 -6.33431 -22.5225 62.9131 -21.0653 20.9564 -19.7787 64.6379 -17.9313 15.5569 TIMING: 41292500 CPU: 3149.84, 0.00857837/step Wall: 3149.84, 0.00857837/step, 20.7489 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41292500 1897.4610 10266.7734 6821.7812 81.5451 -67808.7403 -487.6960 0.0000 0.0000 21895.6434 -27333.2322 309.4184 -49228.8756 -27157.5246 309.4776 370.3345 407.4154 310576.5222 10.4244 10.0597 PRESSURE: 41293000 15.0621 43.4003 236.359 43.4003 -697.829 197.485 236.359 197.485 -160.486 GPRESSURE: 41293000 86.1643 -34.3045 244.349 51.8866 -532.267 212.952 76.1924 78.2798 -349.458 PRESSAVG: 41293000 -6.22639 -26.7938 56.3329 -26.7938 -6.62027 -21.5077 56.3329 -21.5077 -15.4345 GPRESSAVG: 41293000 -4.70391 -22.7124 56.7684 -27.0265 -7.00786 -22.3717 53.2498 -20.7946 -14.3517 TIMING: 41293000 CPU: 3154.16, 0.00862938/step Wall: 3154.16, 0.00862939/step, 20.8711 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41293000 1891.7463 10238.7079 6849.2339 89.5209 -67494.3564 -673.9702 0.0000 0.0000 22108.1664 -26990.9512 312.4217 -49099.1175 -26814.0916 310.2386 -281.0843 -265.1870 313440.0689 -9.4270 -8.6878 LDB: ============= START OF LOAD BALANCING ============== 3157.24 LDB: ============== END OF LOAD BALANCING =============== 3157.24 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3157.25 LDB: ============= START OF LOAD BALANCING ============== 3157.59 LDB: Largest compute 138 load 0.040126 is 13.6% of average load 0.295178 LDB: Average compute 0.010132 is 3.4% of average load 0.295178 LDB: TIME 3157.59 LOAD: AVG 0.295178 MAX 0.321851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3157.59 LOAD: AVG 0.295178 MAX 0.321851 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3157.6 LOAD: AVG 0.295178 MAX 0.311303 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3157.6 LDB: =============== DONE WITH MIGRATION ================ 3157.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41293500 220.625 -31.5831 44.2662 -31.5831 185.581 -324.162 44.2662 -324.162 5.78098 GPRESSURE: 41293500 164.671 -117.833 54.5186 -108.912 76.6646 -343.962 58.0852 -366.37 194.162 PRESSAVG: 41293500 30.9372 -59.0989 60.6563 -59.0989 9.0389 -40.7691 60.6563 -40.7691 22.2 GPRESSAVG: 41293500 28.1652 -59.7686 61.5424 -58.0702 8.86492 -38.485 60.8036 -39.8674 22.683 TIMING: 41293500 CPU: 3158.41, 0.00850636/step Wall: 3158.41, 0.00850636/step, 20.5724 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41293500 1881.5972 10429.4475 6904.1664 82.6281 -67612.4601 -571.6348 0.0000 0.0000 22120.7023 -26765.5534 312.5988 -48886.2557 -26601.1573 312.3846 137.3292 145.1657 312507.4025 20.7254 19.9044 PRESSURE: 41294000 343.804 9.07794 -110.563 9.07794 -46.4612 -259.061 -110.563 -259.061 510.74 GPRESSURE: 41294000 315.344 181.811 -111.544 83.5384 44.5409 -136.746 -96.347 -354.671 464.098 PRESSAVG: 41294000 26.3944 -33.958 18.4615 -33.958 24.7189 -88.6489 18.4615 -88.6489 1.58554 GPRESSAVG: 41294000 26.5468 -33.8815 17.9326 -33.6245 24.5958 -88.1929 19.1525 -88.239 1.80434 TIMING: 41294000 CPU: 3162.66, 0.00849263/step Wall: 3162.66, 0.00849263/step, 20.538 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41294000 1820.2712 10434.5627 6870.3929 75.5359 -67980.1546 -385.5280 0.0000 0.0000 21891.9086 -27273.0113 309.3656 -49164.9200 -27102.2293 311.2986 269.3608 274.6610 310561.9401 17.5663 17.6490 PRESSURE: 41294500 -410.038 -225.158 92.861 -225.158 296.691 349.791 92.861 349.791 -42.0589 GPRESSURE: 41294500 -323.13 -18.7052 -36.7025 -341.12 118.124 275.442 161.229 318.664 67.9943 PRESSAVG: 41294500 23.2605 34.5702 44.0522 34.5702 -20.8007 -7.36969 44.0522 -7.36969 -9.0857 GPRESSAVG: 41294500 23.6747 33.6342 46.3136 33.8542 -20.2803 -7.46812 45.0032 -6.72945 -10.9434 TIMING: 41294500 CPU: 3166.93, 0.00854297/step Wall: 3166.93, 0.00854297/step, 20.6586 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41294500 1871.5970 10231.0671 6901.3199 75.9753 -67675.2527 -605.1809 0.0000 0.0000 21795.4937 -27404.9806 308.0031 -49200.4743 -27226.2136 309.1859 -51.8018 -45.6706 313295.7515 -2.2086 -2.5163 LDB: ============= START OF LOAD BALANCING ============== 3170.86 LDB: ============== END OF LOAD BALANCING =============== 3170.86 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3170.86 LDB: ============= START OF LOAD BALANCING ============== 3171.19 LDB: Largest compute 952 load 0.045764 is 15.6% of average load 0.294180 LDB: Average compute 0.010125 is 3.4% of average load 0.294180 LDB: TIME 3171.2 LOAD: AVG 0.29418 MAX 0.321756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3171.2 LOAD: AVG 0.29418 MAX 0.321756 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3171.2 LOAD: AVG 0.29418 MAX 0.309977 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3171.2 LDB: =============== DONE WITH MIGRATION ================ 3171.21 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41295000 WRITING COORDINATES TO RESTART FILE AT STEP 41295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41295000 -101.761 350.195 54.1817 350.195 -132.035 -392.066 54.1817 -392.066 -623.594 GPRESSURE: 41295000 -125.023 383 -111.692 190.622 -205.753 -414.496 196.782 -377.289 -463.764 PRESSAVG: 41295000 86.1293 68.7632 25.6533 68.7632 -81.6688 -58.9459 25.6533 -58.9459 -18.0082 GPRESSAVG: 41295000 84.8581 70.6281 25.0209 65.4825 -82.845 -56.6085 25.1339 -59.0258 -20.1959 TIMING: 41295000 CPU: 3171.19, 0.00852153/step Wall: 3171.19, 0.00852153/step, 20.6055 hours remaining, 3778.609375 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: 41295000 1853.3162 10337.9205 6849.0170 88.3687 -67717.8459 -536.8354 0.0000 0.0000 21887.4709 -27238.5882 309.3029 -49126.0590 -27071.0590 310.1161 -285.7967 -264.8466 312294.6041 -4.5159 -6.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41295000 PRESSURE: 41295500 630.58 426.563 52.7024 426.563 -630.152 35.1664 52.7024 35.1664 417.034 GPRESSURE: 41295500 312.462 291.863 152.635 344.032 -435.75 -113.284 10.7157 18.4812 498.729 PRESSAVG: 41295500 64.0209 26.567 59.7188 26.567 -38.742 -43.3392 59.7188 -43.3392 0.348289 GPRESSAVG: 41295500 64.1754 27.2641 59.5471 29.1414 -39.9328 -41.9982 59.0625 -43.3672 0.907812 TIMING: 41295500 CPU: 3175.56, 0.00874498/step Wall: 3175.56, 0.00874498/step, 21.1446 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41295500 1847.7031 10400.3534 6811.0210 84.8706 -67594.2536 -708.2782 0.0000 0.0000 21755.0759 -27403.5078 307.4320 -49158.5837 -27234.1760 309.8388 139.1539 125.1472 311924.8235 8.5424 8.3835 PRESSURE: 41296000 -777.459 -117.935 73.181 -117.935 -894.102 54.4834 73.181 54.4834 55.8699 GPRESSURE: 41296000 -785.79 -181.835 32.159 -40.4131 -824.247 84.477 -125.026 171.413 5.78602 PRESSAVG: 41296000 102.097 50.5786 45.3219 50.5786 -74.8485 -28.2386 45.3219 -28.2386 21.9507 GPRESSAVG: 41296000 102.86 50.4124 45.6895 49.664 -73.436 -28.5494 49.8919 -28.356 20.9777 TIMING: 41296000 CPU: 3179.85, 0.00857303/step Wall: 3179.85, 0.00857303/step, 20.7277 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41296000 1888.6474 10229.9712 6899.9924 73.5835 -67621.8457 -645.2211 0.0000 0.0000 21955.9179 -27218.9543 310.2702 -49174.8723 -27048.7895 310.0761 -538.5635 -534.7502 312321.4076 16.3998 16.8007 LDB: ============= START OF LOAD BALANCING ============== 3184.66 LDB: ============== END OF LOAD BALANCING =============== 3184.66 LDB: =============== DONE WITH MIGRATION ================ 3184.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3185 LDB: Largest compute 952 load 0.041775 is 14.1% of average load 0.296083 LDB: Average compute 0.010205 is 3.4% of average load 0.296083 LDB: TIME 3185 LOAD: AVG 0.296083 MAX 0.325297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3185 LOAD: AVG 0.296083 MAX 0.325297 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3185.01 LOAD: AVG 0.296083 MAX 0.311878 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3185.01 LDB: =============== DONE WITH MIGRATION ================ 3185.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41296500 72.4766 288.235 -11.2555 288.235 -437.586 110.417 -11.2555 110.417 -247.537 GPRESSURE: 41296500 54.3826 217.526 -50.975 352.066 -463.909 163.381 179.958 22.2944 -229.391 PRESSAVG: 41296500 45.1321 34.4497 34.5165 34.4497 -29.754 8.22466 34.5165 8.22466 12.7741 GPRESSAVG: 41296500 45.3007 36.041 36.1189 34.5572 -29.9817 7.68043 33.4784 7.23748 13.1256 TIMING: 41296500 CPU: 3184.11, 0.00853185/step Wall: 3184.11, 0.00853185/step, 20.6269 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41296500 1901.6538 10464.7102 6878.9618 78.0448 -67371.3053 -787.3944 0.0000 0.0000 21921.8479 -26913.4812 309.7887 -48835.3291 -26749.5799 311.1373 -204.2153 -212.9726 311849.7475 9.3840 9.4815 PRESSURE: 41297000 -181.173 -5.44471 10.4173 -5.44471 190.727 -263.899 10.4173 -263.899 -276.568 GPRESSURE: 41297000 -204.211 -112.852 160.395 -25.9204 258.756 -320.106 -122.3 -70.059 -278.782 PRESSAVG: 41297000 24.3555 56.126 57.4566 56.126 -36.4547 4.35073 57.4566 4.35073 -8.43988 GPRESSAVG: 41297000 22.693 55.2054 54.9498 56.2795 -37.9872 4.51095 57.9923 5.79306 -7.98702 TIMING: 41297000 CPU: 3188.36, 0.00850132/step Wall: 3188.36, 0.00850132/step, 20.552 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41297000 1847.3017 10243.0697 6869.9144 100.6849 -67829.1834 -564.1585 0.0000 0.0000 21869.8133 -27462.5579 309.0534 -49332.3712 -27284.3905 310.6650 -89.0046 -74.7454 310853.5074 -6.8464 -7.7604 PRESSURE: 41297500 -184.652 -151.451 72.9966 -151.451 511.267 -87.5017 72.9966 -87.5017 429.63 GPRESSURE: 41297500 -41.8402 -173.964 51.2115 -88.6684 417.111 -108.496 144.59 56.3595 417.184 PRESSAVG: 41297500 -18.8589 40.1298 34.7653 40.1298 -11.8736 18.3908 34.7653 18.3908 1.85177 GPRESSAVG: 41297500 -16.9875 45.2759 35.5091 39.3197 -12.1458 16.232 37.0676 18.1625 -0.217883 TIMING: 41297500 CPU: 3192.63, 0.00854221/step Wall: 3192.63, 0.00854221/step, 20.6496 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41297500 1838.1618 10273.2046 6831.7680 79.4372 -67960.5657 -402.7243 0.0000 0.0000 21809.3807 -27531.3377 308.1994 -49340.7184 -27352.0113 309.8516 252.0817 264.1516 311327.2594 -9.6269 -9.7837 LDB: ============= START OF LOAD BALANCING ============== 3198.27 LDB: ============== END OF LOAD BALANCING =============== 3198.27 LDB: =============== DONE WITH MIGRATION ================ 3198.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3198.62 LDB: Largest compute 754 load 0.040486 is 13.3% of average load 0.304409 LDB: Average compute 0.010202 is 3.4% of average load 0.304409 LDB: TIME 3198.62 LOAD: AVG 0.304409 MAX 0.33212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3198.62 LOAD: AVG 0.304409 MAX 0.33212 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3198.63 LOAD: AVG 0.304409 MAX 0.320941 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3198.63 LDB: =============== DONE WITH MIGRATION ================ 3198.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41298000 67.9734 1.52696 -105.187 1.52696 -101.418 396.798 -105.187 396.798 284.756 GPRESSURE: 41298000 115.103 -234.564 -68.1529 -1.82085 -98.9148 135.783 -59.2673 289.576 302.966 PRESSAVG: 41298000 30.5699 -14.5139 18.2665 -14.5139 13.6186 89.5503 18.2665 89.5503 31.1837 GPRESSAVG: 41298000 30.692 -15.2852 18.8538 -13.0907 11.9732 89.4457 20.8599 87.8383 31.717 TIMING: 41298000 CPU: 3196.9, 0.00853109/step Wall: 3196.9, 0.00853109/step, 20.6215 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41298000 1891.2434 10360.8687 6854.5846 91.5587 -67712.4266 -568.0161 0.0000 0.0000 21970.2391 -27111.9483 310.4725 -49082.1873 -26928.0959 309.8971 83.7706 106.3847 311847.3966 25.1241 24.7941 PRESSURE: 41298500 478.21 287.888 29.5572 287.888 -555.641 49.9933 29.5572 49.9933 175.437 GPRESSURE: 41298500 495.473 333.344 60.9228 50.2274 -408.949 158.749 -1.69168 -36.1739 83.4107 PRESSAVG: 41298500 61.1204 14.3885 50.1237 14.3885 -37.0105 1.57701 50.1237 1.57701 44.5733 GPRESSAVG: 41298500 60.4115 15.8152 49.6343 13.9306 -36.4352 4.40073 49.3394 -0.40359 45.3294 TIMING: 41298500 CPU: 3201.14, 0.00847991/step Wall: 3201.14, 0.00847991/step, 20.4967 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41298500 1813.2612 10314.7140 6912.9085 77.7237 -67997.8503 -409.0887 0.0000 0.0000 21810.5406 -27477.7910 308.2158 -49288.3316 -27306.1811 309.9062 32.6684 56.6449 309969.1207 22.8944 23.1019 PRESSURE: 41299000 -123.233 -22.2613 -73.37 -22.2613 -18.7554 -447.73 -73.37 -447.73 -62.5134 GPRESSURE: 41299000 -118.691 94.314 168.465 27.849 53.4315 -446.31 -23.884 -232.612 -154.379 PRESSAVG: 41299000 67.8829 7.68623 43.5311 7.68623 -54.4202 16.3842 43.5311 16.3842 30.4897 GPRESSAVG: 41299000 69.4611 7.76337 43.7316 7.55389 -53.7456 13.8652 42.4481 15.7623 28.8023 TIMING: 41299000 CPU: 3205.4, 0.008527/step Wall: 3205.4, 0.008527/step, 20.6093 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41299000 1824.0309 10190.5759 6907.2566 78.1273 -67553.6014 -854.7379 0.0000 0.0000 21914.6707 -27493.6778 309.6873 -49408.3485 -27318.1672 308.6264 -68.1672 -73.2126 311231.9299 14.6508 14.8393 PRESSURE: 41299500 495.02 181.255 -223.547 181.255 355.96 -26.5329 -223.547 -26.5329 -160.907 GPRESSURE: 41299500 388.067 231.899 -87.9985 70.9221 289.635 36.0007 -163.64 68.0379 77.8859 PRESSAVG: 41299500 41.2046 -35.5393 48.2157 -35.5393 -105.221 8.88255 48.2157 8.88255 -13.0433 GPRESSAVG: 41299500 41.1195 -36.0801 47.5325 -34.1203 -105.75 10.3164 49.5423 9.72095 -11.5007 TIMING: 41299500 CPU: 3209.66, 0.00851707/step Wall: 3209.66, 0.00851707/step, 20.5841 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41299500 1868.4171 10304.4083 6858.5584 86.0961 -67904.3034 -418.2492 0.0000 0.0000 21977.6692 -27227.4035 310.5775 -49205.0727 -27063.9586 309.2718 230.0243 251.8625 310897.3104 -25.6866 -25.3770 LDB: ============= START OF LOAD BALANCING ============== 3211.9 LDB: ============== END OF LOAD BALANCING =============== 3211.9 LDB: =============== DONE WITH MIGRATION ================ 3211.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3212.24 LDB: Largest compute 754 load 0.040936 is 13.8% of average load 0.296065 LDB: Average compute 0.010175 is 3.4% of average load 0.296065 LDB: TIME 3212.24 LOAD: AVG 0.296065 MAX 0.327626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3212.25 LOAD: AVG 0.296065 MAX 0.327626 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3212.25 LOAD: AVG 0.296065 MAX 0.311894 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3212.25 LDB: =============== DONE WITH MIGRATION ================ 3212.26 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41300000 WRITING COORDINATES TO RESTART FILE AT STEP 41300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41300000 -133.392 -60.5569 -5.65084 -60.5569 295.898 -311.133 -5.65084 -311.133 -356.946 GPRESSURE: 41300000 -172.238 -124.704 40.0382 26.256 296.568 -109.476 95.5227 -160.024 -253.161 PRESSAVG: 41300000 45.1297 49.3836 9.81663 49.3836 -38.2709 -6.71766 9.81663 -6.71766 14.9043 GPRESSAVG: 41300000 46.622 51.1649 9.78154 49.8548 -38.7099 -6.7163 8.93985 -5.22727 15.552 TIMING: 41300000 CPU: 3213.91, 0.00850568/step Wall: 3213.91, 0.00850568/step, 20.5554 hours remaining, 3778.609375 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: 41300000 1835.5361 10444.1114 6880.1542 86.3588 -67490.9290 -761.3260 0.0000 0.0000 21994.2722 -27011.8222 310.8122 -49006.0944 -26841.7528 310.7429 -64.8131 -42.9440 311423.9399 7.2544 7.8214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41300000 PRESSURE: 41300500 21.3806 -238.86 19.1744 -238.86 40.5224 43.3065 19.1744 43.3065 -179.042 GPRESSURE: 41300500 47.9033 -106.697 28.9682 -36.3556 108.33 -66.4998 -132.943 38.2315 -208.288 PRESSAVG: 41300500 -34.6309 3.60861 26.8992 3.60861 -47.6812 10.3557 26.8992 10.3557 -5.73601 GPRESSAVG: 41300500 -31.8132 4.58871 27.1664 2.04922 -46.0922 8.8967 28.0572 12.0376 -4.1833 TIMING: 41300500 CPU: 3218.21, 0.00858535/step Wall: 3218.21, 0.00858535/step, 20.7467 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41300500 1833.0807 10348.6958 6855.6333 90.8888 -67501.9248 -698.1738 0.0000 0.0000 22104.9249 -26966.8751 312.3759 -49071.8000 -26793.4185 311.0707 -39.0463 -17.3517 312094.0933 -29.3494 -27.3629 PRESSURE: 41301000 142.074 241.842 301.496 241.842 303.779 -152.069 301.496 -152.069 48.6737 GPRESSURE: 41301000 258.931 449.254 280.783 220.09 203.783 4.15806 193.631 -292.844 54.3271 PRESSAVG: 41301000 -6.58736 -24.5412 23.3796 -24.5412 -2.26717 9.81777 23.3796 9.81777 32.4952 GPRESSAVG: 41301000 -2.76432 -25.1477 22.27 -24.0451 -3.48759 11.4625 24.7155 9.73662 31.0101 TIMING: 41301000 CPU: 3222.5, 0.00858138/step Wall: 3222.5, 0.00858138/step, 20.736 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41301000 1827.9189 10377.5574 6862.4125 86.2903 -67724.1122 -535.6657 0.0000 0.0000 22005.2159 -27100.3831 310.9668 -49105.5989 -26930.1850 311.2739 164.8425 172.3471 310569.6599 7.8802 8.2527 LDB: ============= START OF LOAD BALANCING ============== 3225.61 LDB: ============== END OF LOAD BALANCING =============== 3225.61 LDB: =============== DONE WITH MIGRATION ================ 3225.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3225.95 LDB: Largest compute 1114 load 0.038613 is 13.0% of average load 0.296075 LDB: Average compute 0.010198 is 3.4% of average load 0.296075 LDB: TIME 3225.96 LOAD: AVG 0.296075 MAX 0.326601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3225.96 LOAD: AVG 0.296075 MAX 0.326601 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3225.96 LOAD: AVG 0.296075 MAX 0.31228 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3225.96 LDB: =============== DONE WITH MIGRATION ================ 3225.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41301500 401.899 -180.839 464.047 -180.839 63.315 251.33 464.047 251.33 378.102 GPRESSURE: 41301500 412.496 -208.175 238.678 -55.0892 12.7833 -104.828 296.436 178.85 505.236 PRESSAVG: 41301500 32.9164 5.11015 -48.5716 5.11015 51.7472 71.2269 -48.5716 71.2269 19.5761 GPRESSAVG: 41301500 31.7752 3.51398 -47.9425 4.86444 53.1036 67.6987 -51.0339 71.9938 20.8911 TIMING: 41301500 CPU: 3226.8, 0.00859854/step Wall: 3226.8, 0.00859854/step, 20.7762 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41301500 1866.8491 10352.3059 6893.2199 78.8552 -67840.8701 -447.4466 0.0000 0.0000 22111.1303 -26985.9563 312.4635 -49097.0867 -26810.9739 311.3707 281.1055 310.1715 311038.7875 34.7466 35.2566 PRESSURE: 41302000 189.072 584.385 67.9408 584.385 410.471 -23.9195 67.9408 -23.9195 369.83 GPRESSURE: 41302000 214.354 613.949 88.9843 504.105 398.735 -121.405 11.0369 88.4899 279.147 PRESSAVG: 41302000 0.0482115 -13.93 25.0639 -13.93 -50.6995 44.2284 25.0639 44.2284 17.6716 GPRESSAVG: 41302000 2.23609 -10.0059 24.1602 -15.3674 -50.3527 43.6208 24.573 46.2993 17.6403 TIMING: 41302000 CPU: 3231.09, 0.00858215/step Wall: 3231.09, 0.00858215/step, 20.7354 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41302000 1827.7477 10348.1470 6846.7707 73.0775 -68008.2390 -564.9436 0.0000 0.0000 22080.7425 -27396.6972 312.0341 -49477.4396 -27228.1805 310.2259 323.1242 297.4119 310189.6918 -10.9932 -10.1587 PRESSURE: 41302500 421.334 -435.648 -62.2226 -435.648 -319.685 -52.1646 -62.2226 -52.1646 -102.78 GPRESSURE: 41302500 124.013 -325.191 59.7442 -230.684 -41.3876 -55.485 115.425 -95.4785 0.962456 PRESSAVG: 41302500 41.9953 -22.846 -10.2371 -22.846 -61.4076 4.65104 -10.2371 4.65104 23.321 GPRESSAVG: 41302500 43.426 -23.4697 -7.27866 -21.1259 -60.5238 3.84283 -12.3416 1.46213 24.8433 TIMING: 41302500 CPU: 3235.33, 0.00847739/step Wall: 3235.33, 0.00847739/step, 20.4811 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41302500 1893.5438 10301.0649 6885.8863 94.8992 -67773.8403 -594.0874 0.0000 0.0000 21920.9333 -27271.6003 309.7758 -49192.5336 -27106.3022 308.6634 -0.3772 27.8624 310456.0860 1.3029 2.5818 LDB: ============= START OF LOAD BALANCING ============== 3239.25 LDB: ============== END OF LOAD BALANCING =============== 3239.25 LDB: =============== DONE WITH MIGRATION ================ 3239.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3239.6 LDB: Largest compute 952 load 0.037655 is 12.5% of average load 0.300281 LDB: Average compute 0.010183 is 3.4% of average load 0.300281 LDB: TIME 3239.6 LOAD: AVG 0.300281 MAX 0.324993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3239.6 LOAD: AVG 0.300281 MAX 0.324993 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3239.61 LOAD: AVG 0.300281 MAX 0.316402 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3239.61 LDB: =============== DONE WITH MIGRATION ================ 3239.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41303000 581.302 -309.473 83.2489 -309.473 253.436 -101.542 83.2489 -101.542 685.979 GPRESSURE: 41303000 496.731 -371.36 147.153 -442.343 291.778 91.1881 30.336 -238.448 739.163 PRESSAVG: 41303000 -24.0933 16.3583 -10.5498 16.3583 -11.0054 -9.85981 -10.5498 -9.85981 -9.29577 GPRESSAVG: 41303000 -24.4851 15.8838 -10.5419 14.9923 -12.5273 -11.7958 -10.7674 -9.60726 -11.0416 TIMING: 41303000 CPU: 3239.59, 0.0085353/step Wall: 3239.59, 0.0085353/step, 20.6199 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41303000 1798.7703 10335.8967 6889.9665 80.5651 -67658.2950 -489.6030 0.0000 0.0000 21966.0385 -27076.6609 310.4132 -49042.6994 -26893.4541 309.4834 506.9058 509.2238 311608.7974 -14.7981 -16.0180 PRESSURE: 41303500 -368.152 -197.622 11.3568 -197.622 -279.283 -45.3477 11.3568 -45.3477 -14.1607 GPRESSURE: 41303500 -134.957 -16.8796 77.7447 -387.561 -285.876 118.925 53.5538 -113.532 -139.529 PRESSAVG: 41303500 26.6805 -26.316 -3.05343 -26.316 -26.1294 31.9199 -3.05343 31.9199 4.80359 GPRESSAVG: 41303500 25.3737 -25.455 -1.03564 -28.0822 -28.5684 31.3112 -5.42433 31.9985 5.19451 TIMING: 41303500 CPU: 3243.84, 0.0084818/step Wall: 3243.84, 0.00848179/step, 20.4894 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41303500 1904.2141 10430.2125 6872.7771 85.7420 -67619.0240 -611.4181 0.0000 0.0000 21873.8103 -27063.6861 309.1099 -48937.4964 -26909.2601 311.6336 -220.5320 -186.7875 311309.6563 1.7849 0.6666 PRESSURE: 41304000 -324.062 472.306 100.591 472.306 -36.7257 -250.32 100.591 -250.32 -825.564 GPRESSURE: 41304000 -293.123 427.296 99.5874 439.435 39.3866 -128.046 96.8942 -356.639 -856.124 PRESSAVG: 41304000 18.6468 9.03893 -36.1535 9.03893 38.5703 -31.6216 -36.1535 -31.6216 -62.7185 GPRESSAVG: 41304000 20.4992 11.0888 -37.9005 8.62541 38.4467 -32.5417 -36.8025 -33.9621 -61.7332 TIMING: 41304000 CPU: 3248.09, 0.00850771/step Wall: 3248.09, 0.00850771/step, 20.5508 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41304000 1920.9258 10340.2950 6850.6477 93.0933 -67650.1174 -711.5245 0.0000 0.0000 22006.5372 -27150.1428 310.9855 -49156.6800 -26978.7786 310.4741 -395.4504 -369.9535 311809.1183 -1.8338 -0.9291 LDB: ============= START OF LOAD BALANCING ============== 3252.89 LDB: ============== END OF LOAD BALANCING =============== 3252.89 LDB: =============== DONE WITH MIGRATION ================ 3252.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3253.23 LDB: Largest compute 952 load 0.038329 is 12.9% of average load 0.298137 LDB: Average compute 0.010221 is 3.4% of average load 0.298137 LDB: TIME 3253.23 LOAD: AVG 0.298137 MAX 0.318933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3253.23 LOAD: AVG 0.298137 MAX 0.318933 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3253.23 LOAD: AVG 0.298137 MAX 0.314463 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3253.24 LDB: =============== DONE WITH MIGRATION ================ 3253.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41304500 -66.9787 421.981 277.028 421.981 -331.501 308.566 277.028 308.566 13.7934 GPRESSURE: 41304500 -15.6471 456.463 126.583 296.503 -275.289 308.912 191.964 322.993 -9.82324 PRESSAVG: 41304500 21.1396 -20.4552 -19.9913 -20.4552 -23.6052 11.9517 -19.9913 11.9517 5.77688 GPRESSAVG: 41304500 21.6004 -22.3016 -19.4574 -17.7144 -22.3999 10.091 -20.0126 10.5543 6.14349 TIMING: 41304500 CPU: 3252.38, 0.00859079/step Wall: 3252.38, 0.00859079/step, 20.7503 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41304500 1889.2108 10406.3808 6902.8684 86.9173 -67938.5398 -607.0596 0.0000 0.0000 21984.7657 -27275.4565 310.6778 -49260.2222 -27101.3039 309.5986 -128.2287 -100.2530 310803.1192 1.1038 1.7814 WRITING COORDINATES TO DCD FILE AT STEP 41305000 WRITING COORDINATES TO RESTART FILE AT STEP 41305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41305000 204.382 151.383 440.292 151.383 277.661 -61.7282 440.292 -61.7282 -57.3855 GPRESSURE: 41305000 179.818 264.064 422.295 164.662 248.305 33.5647 426.262 59.2185 75.4597 PRESSAVG: 41305000 -23.2785 43.6984 14.8988 43.6984 39.5941 57.1689 14.8988 57.1689 11.1121 GPRESSAVG: 41305000 -24.4493 41.8394 14.3026 41.0212 39.9843 60.0542 16.7804 58.4041 12.1049 TIMING: 41305000 CPU: 3256.69, 0.00860823/step Wall: 3256.69, 0.00860823/step, 20.7913 hours remaining, 3778.609375 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: 41305000 1826.4548 10197.5705 6842.5316 86.0411 -67763.4974 -613.5782 0.0000 0.0000 22083.5444 -27340.9331 312.0737 -49424.4776 -27163.9857 309.9717 141.5525 167.8608 312973.0897 9.1426 9.2133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41305000 PRESSURE: 41305500 -345.92 -179.48 -291.981 -179.48 203.001 166.161 -291.981 166.161 -526.216 GPRESSURE: 41305500 -194.978 -205.095 -287.498 -3.91449 127.447 143.609 -38.737 -31.0047 -532.749 PRESSAVG: 41305500 14.6917 -42.0717 -60.8329 -42.0717 -16.9415 -5.51274 -60.8329 -5.51274 -15.9214 GPRESSAVG: 41305500 14.9869 -40.2679 -59.3161 -41.2058 -16.2738 -7.38637 -63.227 -5.40035 -15.9086 TIMING: 41305500 CPU: 3260.96, 0.00854979/step Wall: 3260.96, 0.00854979/step, 20.6489 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41305500 1859.3546 10421.7822 6872.0552 92.7531 -67981.3074 -431.3989 0.0000 0.0000 21803.6366 -27363.1246 308.1182 -49166.7612 -27188.6282 309.4943 -223.0448 -200.0931 312135.8885 -6.0571 -5.7318 LDB: ============= START OF LOAD BALANCING ============== 3266.62 LDB: ============== END OF LOAD BALANCING =============== 3266.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3266.62 LDB: ============= START OF LOAD BALANCING ============== 3266.97 LDB: Largest compute 128 load 0.039303 is 13.1% of average load 0.300304 LDB: Average compute 0.010153 is 3.4% of average load 0.300304 LDB: TIME 3266.97 LOAD: AVG 0.300304 MAX 0.323848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3266.97 LOAD: AVG 0.300304 MAX 0.323848 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3266.98 LOAD: AVG 0.300304 MAX 0.316639 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3266.98 LDB: =============== DONE WITH MIGRATION ================ 3266.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41306000 229.768 -289.886 182.87 -289.886 379.008 158.235 182.87 158.235 392.447 GPRESSURE: 41306000 374.897 -406.62 142.198 -121.697 386.286 77.0985 258.815 284.782 323.53 PRESSAVG: 41306000 -23.3655 6.44109 3.37236 6.44109 24.1071 31.8967 3.37236 31.8967 11.6513 GPRESSAVG: 41306000 -26.0781 5.26379 2.6762 6.75423 23.5991 32.9412 6.3712 31.6938 10.3001 TIMING: 41306000 CPU: 3265.25, 0.0085755/step Wall: 3265.25, 0.0085755/step, 20.7098 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41306000 1904.4042 10333.5161 6846.8247 89.8913 -67830.5564 -523.1110 0.0000 0.0000 22021.8277 -27157.2033 311.2016 -49179.0311 -26985.0915 309.6080 333.7409 361.5708 312660.5738 4.1310 2.6070 PRESSURE: 41306500 -580.269 -462.666 76.3565 -462.666 -85.2943 -105.011 76.3565 -105.011 105.479 GPRESSURE: 41306500 -452.101 -419.227 -139.195 -303.871 -50.297 -95.598 6.28442 -209.195 -25.0931 PRESSAVG: 41306500 -60.4019 -12.3748 26.9233 -12.3748 91.761 41.2508 26.9233 41.2508 -6.13488 GPRESSAVG: 41306500 -61.8293 -11.5101 27.0515 -11.6612 93.0401 41.5744 25.6287 41.655 -6.16004 TIMING: 41306500 CPU: 3269.53, 0.00856607/step Wall: 3269.53, 0.00856607/step, 20.6859 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41306500 1855.0992 10533.5286 6901.2219 81.8906 -67619.6071 -729.1511 0.0000 0.0000 21899.0415 -27077.9763 309.4664 -48977.0178 -26909.2585 310.6217 -186.6950 -175.8305 312548.1718 8.4081 8.3502 PRESSURE: 41307000 -81.7689 -157.972 -133.326 -157.972 -96.9319 254.295 -133.326 254.295 429.312 GPRESSURE: 41307000 35.8342 58.3656 -25.2907 87.5632 -72.5627 305.561 -347.8 104.007 323.769 PRESSAVG: 41307000 38.2382 70.3654 -1.23097 70.3654 -15.3488 -38.2989 -1.23097 -38.2989 -4.22441 GPRESSAVG: 41307000 37.1918 69.6764 -1.76835 71.3838 -16.1313 -38.0765 -1.59938 -40.3119 -2.88427 TIMING: 41307000 CPU: 3273.85, 0.0086299/step Wall: 3273.85, 0.0086299/step, 20.8388 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41307000 1870.2617 10381.1332 6869.5560 72.3492 -67840.3717 -524.2212 0.0000 0.0000 22184.4650 -26986.8277 313.4999 -49171.2927 -26817.2250 310.6935 83.5370 95.6801 311004.6386 6.2216 6.0588 PRESSURE: 41307500 -502.178 357.733 192.337 357.733 27.4824 161.995 192.337 161.995 -224.576 GPRESSURE: 41307500 -451.438 292.995 98.3115 402.057 44.5702 100.09 292.361 263.69 -180.259 PRESSAVG: 41307500 42.5332 67.1158 -17.0812 67.1158 -42.6545 -42.3961 -17.0812 -42.3961 3.8392 GPRESSAVG: 41307500 40.5545 68.4683 -16.4197 66.0461 -41.2809 -42.9395 -16.2208 -38.6202 3.83038 TIMING: 41307500 CPU: 3278.1, 0.00849676/step Wall: 3278.1, 0.00849675/step, 20.5161 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41307500 1937.1835 10288.7696 6856.7649 79.4539 -67870.1893 -531.0624 0.0000 0.0000 21909.4836 -27329.5961 309.6140 -49239.0797 -27169.2929 310.1338 -233.0905 -195.7088 312209.3956 1.2393 1.0347 LDB: ============= START OF LOAD BALANCING ============== 3280.34 LDB: ============== END OF LOAD BALANCING =============== 3280.34 LDB: =============== DONE WITH MIGRATION ================ 3280.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3280.68 LDB: Largest compute 2937 load 0.040199 is 13.6% of average load 0.296251 LDB: Average compute 0.010161 is 3.4% of average load 0.296251 LDB: TIME 3280.69 LOAD: AVG 0.296251 MAX 0.331776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3280.69 LOAD: AVG 0.296251 MAX 0.331776 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3280.69 LOAD: AVG 0.296251 MAX 0.312373 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3280.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3280.7 PRESSURE: 41308000 5.55224 383.549 86.7647 383.549 -42.6679 255.986 86.7647 255.986 -505.391 GPRESSURE: 41308000 39.2989 322.097 209.258 216.637 13.5467 100.693 70.1092 171.352 -516.526 PRESSAVG: 41308000 5.43209 45.5072 -44.1667 45.5072 31.8019 12.0711 -44.1667 12.0711 14.7638 GPRESSAVG: 41308000 5.79365 45.0325 -42.1442 44.4914 30.8008 13.2234 -44.4043 9.12321 14.9238 TIMING: 41308000 CPU: 3282.39, 0.0085928/step Wall: 3282.39, 0.0085928/step, 20.7468 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41308000 1882.7030 10290.5006 6842.4351 84.7131 -67649.9729 -562.9502 0.0000 0.0000 21825.6467 -27286.9247 308.4292 -49112.5713 -27112.6349 309.6322 -180.8354 -154.5601 312418.2451 17.3326 17.1727 PRESSURE: 41308500 460.426 -244.416 180.682 -244.416 -30.8429 83.9741 180.682 83.9741 99.0082 GPRESSURE: 41308500 352.377 -255.873 214.14 -115.057 55.9311 -193.984 111.473 133.227 235.225 PRESSAVG: 41308500 11.777 -11.4715 -18.0142 -11.4715 -31.0085 -40.7293 -18.0142 -40.7293 -44.0674 GPRESSAVG: 41308500 10.2709 -12.6076 -19.5681 -7.68378 -31.0798 -40.9544 -18.0614 -39.549 -42.8137 TIMING: 41308500 CPU: 3286.66, 0.00853771/step Wall: 3286.66, 0.0085377/step, 20.6126 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41308500 1820.7663 10283.9031 6842.2994 76.4506 -67564.4986 -555.5017 0.0000 0.0000 22047.4592 -27049.1216 311.5638 -49096.5809 -26871.8844 310.3108 176.1970 214.5111 313316.1393 -21.0996 -21.2076 PRESSURE: 41309000 -794.221 144.499 115.674 144.499 -143.978 -292.779 115.674 -292.779 -326.486 GPRESSURE: 41309000 -735.825 44.2583 10.7733 -54.7256 -190.145 -154.489 -29.6997 -201.506 -306.22 PRESSAVG: 41309000 106.596 -47.9901 -56.49 -47.9901 -45.0795 35.8814 -56.49 35.8814 -6.05702 GPRESSAVG: 41309000 107.302 -47.7634 -56.9868 -49.9108 -45.8764 38.2226 -56.9639 34.5969 -5.85576 TIMING: 41309000 CPU: 3290.97, 0.00862036/step Wall: 3290.97, 0.00862036/step, 20.811 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41309000 1843.2589 10276.5692 6866.7445 72.8983 -67295.4670 -807.0777 0.0000 0.0000 21647.3768 -27395.6971 305.9100 -49043.0739 -27217.5164 310.0445 -421.5616 -410.7299 312941.2391 18.4866 18.5232 LDB: ============= START OF LOAD BALANCING ============== 3294.08 LDB: ============== END OF LOAD BALANCING =============== 3294.08 LDB: =============== DONE WITH MIGRATION ================ 3294.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3294.42 LDB: Largest compute 754 load 0.039345 is 13.3% of average load 0.295661 LDB: Average compute 0.010133 is 3.4% of average load 0.295661 LDB: TIME 3294.42 LOAD: AVG 0.295661 MAX 0.32229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3294.43 LOAD: AVG 0.295661 MAX 0.32229 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3294.43 LOAD: AVG 0.295661 MAX 0.311714 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3294.43 LDB: =============== DONE WITH MIGRATION ================ 3294.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 41309500 205.683 113.771 260.128 113.771 -1.44823 639.696 260.128 639.696 198.624 GPRESSURE: 41309500 371.528 121.994 268.567 41.3154 -172.747 788.616 200.379 494.29 249.335 PRESSAVG: 41309500 23.2205 -20.8223 -85.1024 -20.8223 -27.8775 68.4015 -85.1024 68.4015 1.83256 GPRESSAVG: 41309500 23.1405 -19.7447 -85.4378 -23.3201 -26.6935 66.6341 -84.3688 66.7634 0.154202 TIMING: 41309500 CPU: 3295.29, 0.00863392/step Wall: 3295.29, 0.00863393/step, 20.8425 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41309500 1893.6532 10245.5878 6912.4469 82.9050 -67644.5178 -513.8616 0.0000 0.0000 21742.1164 -27281.6701 307.2488 -49023.7865 -27113.0379 309.7208 134.2864 149.3723 312401.6001 -0.9415 -1.1329 WRITING COORDINATES TO DCD FILE AT STEP 41310000 WRITING COORDINATES TO RESTART FILE AT STEP 41310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41310000 -477.782 394.266 -650.671 394.266 -195.204 347.297 -650.671 347.297 -278.205 GPRESSURE: 41310000 -299.038 237.637 -462.123 178.471 -336.275 144.839 -640.419 320.972 -268.034 PRESSAVG: 41310000 45.6111 -48.597 -23.9195 -48.597 -13.3867 -26.5935 -23.9195 -26.5935 -11.1035 GPRESSAVG: 41310000 43.6523 -47.8293 -24.4558 -50.4289 -14.4972 -27.9357 -26.1498 -26.9247 -10.2923 TIMING: 41310000 CPU: 3299.59, 0.00860396/step Wall: 3299.59, 0.00860396/step, 20.769 hours remaining, 3778.609375 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: 41310000 1896.3307 10290.7232 6889.5463 105.4353 -67668.4891 -672.0403 0.0000 0.0000 22109.8732 -27048.6207 312.4458 -49158.4939 -26870.9129 309.9244 -317.0638 -301.1158 311719.4756 7.0403 6.2876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41310000 PRESSURE: 41310500 244.794 -177.958 176.488 -177.958 444.91 333.616 176.488 333.616 -128.29 GPRESSURE: 41310500 295.95 -167.322 263.511 -305.83 388.479 172.111 189.044 428.699 -105.942 PRESSAVG: 41310500 36.848 -11.2167 -2.74323 -11.2167 -78.5246 39.4418 -2.74323 39.4418 5.2941 GPRESSAVG: 41310500 39.1157 -11.8405 -2.59024 -9.93634 -77.991 39.6214 -2.35611 38.7764 5.62666 TIMING: 41310500 CPU: 3303.9, 0.00861501/step Wall: 3303.9, 0.00861501/step, 20.7945 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41310500 1863.7223 10374.7680 6906.4558 85.9452 -67827.2360 -659.6424 0.0000 0.0000 22045.8700 -27210.1172 311.5413 -49255.9872 -27040.5952 310.3732 187.1379 192.8287 311261.3373 -12.1275 -11.0829 LDB: ============= START OF LOAD BALANCING ============== 3307.85 LDB: ============== END OF LOAD BALANCING =============== 3307.85 LDB: =============== DONE WITH MIGRATION ================ 3307.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3308.19 LDB: Largest compute 952 load 0.035833 is 12.1% of average load 0.295591 LDB: Average compute 0.010167 is 3.4% of average load 0.295591 LDB: TIME 3308.2 LOAD: AVG 0.295591 MAX 0.31904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3308.2 LOAD: AVG 0.295591 MAX 0.31904 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3308.2 LOAD: AVG 0.295591 MAX 0.311774 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3308.2 LDB: =============== DONE WITH MIGRATION ================ 3308.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41311000 -128.759 -426.882 270.828 -426.882 -631.53 -90.0016 270.828 -90.0016 -473.675 GPRESSURE: 41311000 -217.897 -275.406 161.55 -237.53 -480.637 -25.6956 81.5357 112.505 -537.556 PRESSAVG: 41311000 81.2776 10.9917 15.2722 10.9917 -73.4007 -7.51873 15.2722 -7.51873 -1.2876 GPRESSAVG: 41311000 80.9137 11.3993 16.4247 10.4468 -72.3949 -8.57356 15.9258 -6.15868 -0.227293 TIMING: 41311000 CPU: 3308.18, 0.00855443/step Wall: 3308.18, 0.00855443/step, 20.6471 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41311000 1873.3626 10298.9616 6837.1273 87.4896 -68108.0458 -346.8294 0.0000 0.0000 22058.9898 -27298.9443 311.7267 -49357.9341 -27123.6307 309.9885 -411.3212 -412.0304 311672.0448 2.1965 2.7638 PRESSURE: 41311500 -142.167 113.838 -326.759 113.838 -595.244 378.838 -326.759 378.838 -312.56 GPRESSURE: 41311500 -148.538 162.903 -262.647 60.9627 -519.057 102.545 -289.712 417.857 -319.214 PRESSAVG: 41311500 21.9857 -37.2433 -15.5134 -37.2433 -36.2813 -34.7528 -15.5134 -34.7528 5.80145 GPRESSAVG: 41311500 22.2025 -38.2054 -14.6074 -36.7836 -34.4666 -34.044 -13.0536 -37.0325 5.45532 TIMING: 41311500 CPU: 3312.43, 0.00851416/step Wall: 3312.43, 0.00851416/step, 20.5487 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41311500 1907.9285 10238.8928 6866.4730 84.6426 -67778.8149 -576.5219 0.0000 0.0000 22031.0548 -27226.3451 311.3320 -49257.3999 -27050.6454 309.3812 -349.9900 -328.9363 311854.5281 -2.8314 -2.2696 PRESSURE: 41312000 165.967 193.546 9.63905 193.546 -263.289 29.3457 9.63905 29.3457 36.9195 GPRESSURE: 41312000 241.522 154.257 177.892 -19.1551 -240.989 63.9534 -49.1027 87.1506 27.7158 PRESSAVG: 41312000 81.1386 -36.1774 -51.9439 -36.1774 -26.8474 42.5952 -51.9439 42.5952 -19.5134 GPRESSAVG: 41312000 82.2488 -32.602 -51.4597 -37.3676 -25.74 44.1277 -53.1942 44.0153 -19.8107 TIMING: 41312000 CPU: 3316.68, 0.00849279/step Wall: 3316.68, 0.00849279/step, 20.4959 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41312000 1835.3957 10450.3274 6855.2623 70.2931 -67721.5568 -584.1588 0.0000 0.0000 21932.6793 -27161.7579 309.9418 -49094.4372 -26992.7932 310.2161 -20.1340 9.4161 310432.3307 11.5926 12.2327 LDB: ============= START OF LOAD BALANCING ============== 3321.49 LDB: ============== END OF LOAD BALANCING =============== 3321.49 LDB: =============== DONE WITH MIGRATION ================ 3321.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3321.83 LDB: Largest compute 128 load 0.039745 is 13.4% of average load 0.296831 LDB: Average compute 0.010235 is 3.4% of average load 0.296831 LDB: TIME 3321.84 LOAD: AVG 0.296831 MAX 0.31966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3321.84 LOAD: AVG 0.296831 MAX 0.31966 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3321.84 LOAD: AVG 0.296831 MAX 0.313096 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3321.84 LDB: =============== DONE WITH MIGRATION ================ 3321.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41312500 51.7022 -79.1168 169.213 -79.1168 -472.812 244.038 169.213 244.038 -35.8468 GPRESSURE: 41312500 69.1995 -106.274 147.127 -125.615 -433.065 189.418 50.4056 -6.12216 -51.5264 PRESSAVG: 41312500 8.23206 22.2957 -10.9588 22.2957 -12.9751 14.999 -10.9588 14.999 10.7558 GPRESSAVG: 41312500 10.6399 22.9808 -12.0978 21.4419 -15.9123 16.9409 -13.0327 13.7733 10.201 TIMING: 41312500 CPU: 3320.99, 0.0086173/step Wall: 3320.99, 0.00861729/step, 20.7952 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41312500 1845.1088 10427.3955 6855.7432 80.5592 -67845.6673 -649.8284 0.0000 0.0000 22043.5960 -27243.0929 311.5092 -49286.6888 -27066.5165 310.4609 -152.3189 -138.4641 309803.7571 2.0042 1.6429 PRESSURE: 41313000 124.478 -267.781 382.844 -267.781 216.298 -613.185 382.844 -613.185 -92.9125 GPRESSURE: 41313000 106.357 -312.596 146.901 -193.772 304.907 -518.844 471.93 -403.034 -71.6667 PRESSAVG: 41313000 46.2926 17.7793 -39.2088 17.7793 -45.5176 21.1182 -39.2088 21.1182 16.7692 GPRESSAVG: 41313000 46.0201 16.6556 -37.9884 19.6084 -43.2368 18.5623 -42.5512 22.7122 18.1909 TIMING: 41313000 CPU: 3325.26, 0.00854251/step Wall: 3325.26, 0.00854251/step, 20.6136 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41313000 1867.2424 10377.0596 6823.5482 91.1878 -67844.5111 -578.1774 0.0000 0.0000 22056.3250 -27207.3256 311.6891 -49263.6506 -27033.6129 309.5354 82.6212 113.1991 310376.0021 5.8481 6.9914 PRESSURE: 41313500 -834.79 -106.056 -433.722 -106.056 -613.793 -140.392 -433.722 -140.392 -514.458 GPRESSURE: 41313500 -969.242 -104.301 -244.292 -104.603 -503.92 -108.397 -394.052 -265.582 -452.639 PRESSAVG: 41313500 18.628 8.76662 -13.7992 8.76662 -33.5025 24.679 -13.7992 24.679 -12.0258 GPRESSAVG: 41313500 18.7468 9.33511 -15.9633 6.54739 -34.5465 25.4052 -13.2307 22.5933 -13.5186 TIMING: 41313500 CPU: 3329.53, 0.00852991/step Wall: 3329.53, 0.00852991/step, 20.582 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41313500 1914.4080 10250.2623 6837.4353 94.8151 -67872.8963 -599.8835 0.0000 0.0000 21936.5989 -27439.2602 309.9972 -49375.8591 -27260.4483 309.2811 -654.3468 -641.9338 311067.7056 -8.9668 -9.7728 LDB: ============= START OF LOAD BALANCING ============== 3335.18 LDB: ============== END OF LOAD BALANCING =============== 3335.18 LDB: =============== DONE WITH MIGRATION ================ 3335.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3335.52 LDB: Largest compute 128 load 0.039165 is 13.2% of average load 0.296273 LDB: Average compute 0.010185 is 3.4% of average load 0.296273 LDB: TIME 3335.52 LOAD: AVG 0.296273 MAX 0.324594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3335.52 LOAD: AVG 0.296273 MAX 0.324594 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3335.53 LOAD: AVG 0.296273 MAX 0.312479 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3335.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3335.53 PRESSURE: 41314000 -21.1877 75.1497 264.896 75.1497 255.11 464.446 264.896 464.446 511.059 GPRESSURE: 41314000 4.98658 16.7555 93.4591 79.6032 262.421 432.425 153.07 310.73 535.021 PRESSAVG: 41314000 15.1748 -34.7084 -3.41968 -34.7084 -58.7655 3.77902 -3.41968 3.77902 -9.89705 GPRESSAVG: 41314000 14.646 -36.3191 -4.91768 -34.8737 -60.093 6.04716 -4.49966 4.92812 -9.1596 TIMING: 41314000 CPU: 3333.81, 0.00856501/step Wall: 3333.81, 0.00856501/step, 20.6655 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41314000 1835.9524 10452.4381 6874.7184 90.4280 -67993.1156 -473.3565 0.0000 0.0000 21890.7261 -27322.2091 309.3489 -49212.9352 -27157.1802 309.8055 248.3269 267.4760 310526.3520 -17.8293 -18.2022 PRESSURE: 41314500 467.931 11.3771 124.546 11.3771 -205.043 -51.8917 124.546 -51.8917 287.522 GPRESSURE: 41314500 376.533 -78.1421 -59.0435 -72.1555 -139.755 73.0879 10.0856 -91.843 362.615 PRESSAVG: 41314500 11.7137 30.7786 39.0629 30.7786 -42.0996 12.7879 39.0629 12.7879 9.57894 GPRESSAVG: 41314500 9.84879 30.6728 39.0889 30.2035 -40.0625 11.8169 37.1729 15.3404 9.73236 TIMING: 41314500 CPU: 3338.05, 0.00847745/step Wall: 3338.05, 0.00847744/step, 20.453 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41314500 1835.1796 10448.7409 6841.5310 73.0354 -67933.8444 -503.9789 0.0000 0.0000 21861.7455 -27377.5909 308.9394 -49239.3365 -27208.8362 309.4687 183.4701 199.7978 311436.6660 -6.9357 -6.8271 WRITING COORDINATES TO DCD FILE AT STEP 41315000 WRITING COORDINATES TO RESTART FILE AT STEP 41315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41315000 176.404 55.1139 68.2803 55.1139 -17.1741 -314.159 68.2803 -314.159 -367.331 GPRESSURE: 41315000 57.3978 127.79 -95.1171 -48.209 -29.5203 -372.475 189.041 -186.518 -217.696 PRESSAVG: 41315000 54.008 22.6751 -8.79959 22.6751 -18.2827 16.0251 -8.79959 16.0251 3.44358 GPRESSAVG: 41315000 55.8303 23.8069 -8.95663 22.0279 -19.8539 15.2102 -6.75242 16.7771 3.34964 TIMING: 41315000 CPU: 3342.37, 0.00863958/step Wall: 3342.37, 0.00863958/step, 20.843 hours remaining, 3778.609375 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: 41315000 1874.8765 10374.7224 6828.3264 89.1977 -67752.9755 -669.7503 0.0000 0.0000 21881.8543 -27373.7485 309.2235 -49255.6028 -27195.5841 309.7505 -69.3668 -63.2729 312103.0577 13.0563 13.1087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41315000 PRESSURE: 41315500 497.916 286.396 -183.913 286.396 480.576 16.8682 -183.913 16.8682 224.031 GPRESSURE: 41315500 440.144 328.914 -316.708 -55.3419 347.115 190.094 -118.226 15.9242 356.277 PRESSAVG: 41315500 36.1662 -32.8163 -31.5305 -32.8163 -62.7828 1.14986 -31.5305 1.14986 2.73668 GPRESSAVG: 41315500 33.1225 -32.9135 -30.4888 -33.6773 -62.0949 2.12387 -31.2828 1.61351 2.75283 TIMING: 41315500 CPU: 3346.63, 0.00852334/step Wall: 3346.63, 0.00852334/step, 20.5614 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41315500 1867.1429 10317.9876 6849.2303 80.5944 -67820.7941 -555.3508 0.0000 0.0000 21942.2428 -27318.9470 310.0769 -49261.1898 -27145.4312 309.3971 400.8410 381.1787 311171.0841 -7.9600 -8.7399 LDB: ============= START OF LOAD BALANCING ============== 3348.86 LDB: ============== END OF LOAD BALANCING =============== 3348.86 LDB: =============== DONE WITH MIGRATION ================ 3348.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3349.2 LDB: Largest compute 952 load 0.039204 is 13.2% of average load 0.296962 LDB: Average compute 0.010179 is 3.4% of average load 0.296962 LDB: TIME 3349.2 LOAD: AVG 0.296962 MAX 0.322821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3349.21 LOAD: AVG 0.296962 MAX 0.322821 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3349.21 LOAD: AVG 0.296962 MAX 0.31318 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3349.21 LDB: =============== DONE WITH MIGRATION ================ 3349.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41316000 -768.328 -88.943 29.5259 -88.943 344.486 -302.442 29.5259 -302.442 248.257 GPRESSURE: 41316000 -546.807 -151.536 39.5033 90.4534 280.285 -202.007 132.2 -139.599 168.258 PRESSAVG: 41316000 32.9261 -37.9761 -25.3747 -37.9761 4.60323 -56.0904 -25.3747 -56.0904 8.23151 GPRESSAVG: 41316000 33.6757 -40.3082 -25.7435 -35.7418 4.81472 -58.3709 -26.0789 -57.5029 7.18809 TIMING: 41316000 CPU: 3350.9, 0.00855176/step Wall: 3350.9, 0.00855176/step, 20.6287 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41316000 1951.7974 10247.7584 6889.3289 86.2019 -67770.5225 -679.8628 0.0000 0.0000 21785.0675 -27490.2312 307.8558 -49275.2987 -27315.4902 309.9301 -58.5282 -32.7547 310678.8106 15.2536 15.2262 PRESSURE: 41316500 493.158 -98.0121 164.091 -98.0121 -93.2082 -215.515 164.091 -215.515 358.948 GPRESSURE: 41316500 408.293 -76.692 227.693 35.1257 -26.7393 -423.705 124.919 -41.6744 459.588 PRESSAVG: 41316500 53.7402 -2.6664 -67.8141 -2.6664 -84.271 -33.1267 -67.8141 -33.1267 -19.3532 GPRESSAVG: 41316500 53.7152 -4.51171 -67.1389 -2.48236 -84.6255 -32.6146 -69.6514 -30.3963 -18.9631 TIMING: 41316500 CPU: 3355.19, 0.0085666/step Wall: 3355.19, 0.0085666/step, 20.6634 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41316500 1777.3026 10375.7478 6895.3667 76.6511 -67713.6673 -739.0837 0.0000 0.0000 21976.4837 -27351.1992 310.5608 -49327.6829 -27181.2685 309.0472 252.9661 280.3805 310305.2884 -16.6280 -16.6245 PRESSURE: 41317000 -548.774 -324.543 131.716 -324.543 -180.486 177.034 131.716 177.034 380.927 GPRESSURE: 41317000 -417.561 -342.74 83.7511 -365.66 -226.22 32.792 -103.78 58.1666 388.152 PRESSAVG: 41317000 -46.9837 -52.7403 28.6763 -52.7403 26.8914 4.09761 28.6763 4.09761 44.6685 GPRESSAVG: 41317000 -45.5439 -51.7264 27.101 -52.7494 26.9888 3.75727 30.2229 3.27477 45.3439 TIMING: 41317000 CPU: 3359.48, 0.00858076/step Wall: 3359.48, 0.00858076/step, 20.6963 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41317000 1857.3464 10359.8024 6876.8565 67.2526 -67814.1853 -704.3616 0.0000 0.0000 21999.4506 -27357.8383 310.8853 -49357.2889 -27179.0454 309.8344 -116.1110 -85.2098 311188.2927 8.1921 8.9296 LDB: ============= START OF LOAD BALANCING ============== 3362.57 LDB: ============== END OF LOAD BALANCING =============== 3362.57 LDB: =============== DONE WITH MIGRATION ================ 3362.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3362.91 LDB: Largest compute 952 load 0.038671 is 13.0% of average load 0.296557 LDB: Average compute 0.010186 is 3.4% of average load 0.296557 LDB: TIME 3362.91 LOAD: AVG 0.296557 MAX 0.322877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3362.91 LOAD: AVG 0.296557 MAX 0.322877 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3362.92 LOAD: AVG 0.296557 MAX 0.311993 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3362.92 LDB: =============== DONE WITH MIGRATION ================ 3362.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41317500 -347.419 109.896 208.077 109.896 194.748 -177.61 208.077 -177.61 -211.358 GPRESSURE: 41317500 -233.081 288.242 250.737 -81.7068 214.417 -108.136 144.407 -188.652 -246.291 PRESSAVG: 41317500 -17.1458 -6.84076 32.3213 -6.84076 -12.6321 6.93879 32.3213 6.93879 18.6132 GPRESSAVG: 41317500 -18.4463 -7.96364 33.3097 -5.60446 -13.2924 6.71529 32.5946 7.85827 19.763 TIMING: 41317500 CPU: 3363.77, 0.00857541/step Wall: 3363.77, 0.00857541/step, 20.6822 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41317500 1905.3278 10390.1359 6874.0091 81.5412 -68012.6426 -451.6596 0.0000 0.0000 21926.8950 -27286.3931 309.8600 -49213.2881 -27114.7706 309.4801 -121.3431 -88.3181 310555.9120 -3.7216 -3.9919 PRESSURE: 41318000 -491.698 -229.186 146.971 -229.186 -220.194 208.809 146.971 208.809 -4.95398 GPRESSURE: 41318000 -419.932 -164.53 44.0636 -131.906 -232.586 181.158 166.866 57.4839 34.4732 PRESSAVG: 41318000 28.0387 64.5651 12.1385 64.5651 59.0653 28.3277 12.1385 28.3277 -34.9536 GPRESSAVG: 41318000 29.2634 65.5811 9.39214 64.0752 59.5093 29.3585 12.9968 28.3593 -36.1476 TIMING: 41318000 CPU: 3368.08, 0.00862076/step Wall: 3368.08, 0.00862076/step, 20.7904 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41318000 1906.8854 10475.7128 6899.7240 87.7830 -67919.5142 -520.5365 0.0000 0.0000 21936.7490 -27133.1966 309.9993 -49069.9456 -26961.3248 310.4751 -238.9484 -206.0149 312360.7164 17.3835 17.5417 PRESSURE: 41318500 278.303 -65.9622 -3.1981 -65.9622 -112.17 184.462 -3.1981 184.462 1007.35 GPRESSURE: 41318500 280.022 19.5459 -85.1864 -90.5296 -59.6477 339.982 104.206 32.864 1020.37 PRESSAVG: 41318500 46.6331 17.3157 -50.015 17.3157 5.87454 4.65075 -50.015 4.65075 -7.60245 GPRESSAVG: 41318500 45.8135 16.5826 -49.7268 16.1692 3.47115 4.08904 -50.8812 3.87967 -7.35877 TIMING: 41318500 CPU: 3372.37, 0.00857975/step Wall: 3372.37, 0.00857975/step, 20.6903 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41318500 1846.1610 10456.8823 6875.4361 84.8782 -67687.6158 -684.6049 0.0000 0.0000 22054.8461 -27054.0169 311.6682 -49108.8630 -26873.4084 312.4018 391.1612 413.5804 311584.2170 14.9684 13.9753 LDB: ============= START OF LOAD BALANCING ============== 3376.32 LDB: ============== END OF LOAD BALANCING =============== 3376.32 LDB: =============== DONE WITH MIGRATION ================ 3376.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3376.68 LDB: Largest compute 952 load 0.040087 is 13.2% of average load 0.304795 LDB: Average compute 0.010201 is 3.3% of average load 0.304795 LDB: TIME 3376.69 LOAD: AVG 0.304795 MAX 0.334758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3376.69 LOAD: AVG 0.304795 MAX 0.334758 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3376.69 LOAD: AVG 0.304795 MAX 0.321396 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3376.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3376.7 PRESSURE: 41319000 470.514 24.4747 -428.123 24.4747 -101.295 -153.243 -428.123 -153.243 91.544 GPRESSURE: 41319000 441.228 -45.0811 -409.228 85.7647 -12.4037 -262.772 -547.98 -35.7386 221.99 PRESSAVG: 41319000 28.0432 -7.18453 47.6928 -7.18453 -50.253 5.95627 47.6928 5.95627 -20.589 GPRESSAVG: 41319000 27.9971 -10.2196 48.3608 -5.0105 -49.3467 4.85214 46.6656 7.10439 -20.5927 TIMING: 41319000 CPU: 3376.69, 0.00864853/step Wall: 3376.69, 0.00864853/step, 20.855 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41319000 1859.8477 10448.7860 6894.1271 88.4729 -67835.7620 -428.9189 0.0000 0.0000 21913.8425 -27059.6047 309.6756 -48973.4472 -26891.7538 310.7584 153.5877 216.9382 311790.6918 -14.2663 -13.9808 PRESSURE: 41319500 -388.12 268.001 -33.8889 268.001 -646.788 -112.744 -33.8889 -112.744 79.5025 GPRESSURE: 41319500 -273.141 184.536 -194.306 187.399 -490.147 -146.105 -20.1138 -318.779 -108.284 PRESSAVG: 41319500 41.117 -36.9884 -18.5722 -36.9884 -38.1386 -2.9661 -18.5722 -2.9661 -43.0141 GPRESSAVG: 41319500 41.7782 -36.4262 -18.6975 -37.8921 -39.3214 -1.18095 -19.2169 -4.87585 -42.3125 TIMING: 41319500 CPU: 3380.98, 0.00857085/step Wall: 3380.98, 0.00857085/step, 20.6665 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41319500 1901.1005 10407.4473 6919.9486 85.3366 -67772.5441 -787.7053 0.0000 0.0000 21849.3310 -27397.0855 308.7639 -49246.4164 -27222.1791 309.9283 -318.4683 -290.5239 311855.3668 -13.3452 -13.2852 WRITING COORDINATES TO DCD FILE AT STEP 41320000 WRITING COORDINATES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41320000 -425.72 -169.01 -22.0011 -169.01 627.046 16.2151 -22.0011 16.2151 -20.956 GPRESSURE: 41320000 -238.696 -65.9347 -27.9834 -100.002 483.988 13.9211 -72.1856 195.063 23.0433 PRESSAVG: 41320000 1.53531 -53.3629 7.50173 -53.3629 6.52665 43.0706 7.50173 43.0706 -25.5104 GPRESSAVG: 41320000 2.18888 -53.8735 7.40534 -53.7396 5.4022 44.6571 10.8416 42.1797 -22.6985 TIMING: 41320000 CPU: 3385.27, 0.00859088/step Wall: 3385.27, 0.00859088/step, 20.7136 hours remaining, 3778.609375 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: 41320000 1848.8983 10444.0995 6879.7518 94.3543 -67759.7871 -614.3546 0.0000 0.0000 21788.0560 -27318.9819 307.8980 -49107.0379 -27149.3801 308.3994 60.1231 89.4452 312334.6704 -5.8162 -5.0358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41320000 LDB: ============= START OF LOAD BALANCING ============== 3390.03 LDB: ============== END OF LOAD BALANCING =============== 3390.03 LDB: =============== DONE WITH MIGRATION ================ 3390.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3390.38 LDB: Largest compute 138 load 0.038485 is 12.9% of average load 0.298896 LDB: Average compute 0.010172 is 3.4% of average load 0.298896 LDB: TIME 3390.38 LOAD: AVG 0.298896 MAX 0.327197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3390.39 LOAD: AVG 0.298896 MAX 0.327197 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3390.39 LOAD: AVG 0.298896 MAX 0.315209 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3390.39 LDB: =============== DONE WITH MIGRATION ================ 3390.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 41320500 -664.634 -198.377 -35.2955 -198.377 -562.155 84.8328 -35.2955 84.8328 -301.845 GPRESSURE: 41320500 -728.371 50.5916 -52.61 -46.2886 -537.215 -18.8766 -167.975 317.792 -268.473 PRESSAVG: 41320500 -24.3259 -27.4327 -18.9338 -27.4327 46.4501 47.3489 -18.9338 47.3489 -2.54485 GPRESSAVG: 41320500 -25.7678 -27.1741 -19.3552 -25.4844 47.0802 47.0381 -18.0155 47.9784 -1.97253 TIMING: 41320500 CPU: 3389.53, 0.00851471/step Wall: 3389.53, 0.00851471/step, 20.5287 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41320500 1841.1033 10407.7020 6874.0793 88.3025 -67535.1526 -836.0424 0.0000 0.0000 22002.7754 -27157.2325 310.9323 -49160.0079 -26987.4018 309.6267 -509.5446 -511.3532 311690.7168 6.5264 6.4466 PRESSURE: 41321000 44.8192 -124.024 -204.436 -124.024 -109.131 383.64 -204.436 383.64 -67.6522 GPRESSURE: 41321000 195.957 148.319 -206.163 -62.7791 -152.165 443.892 -227.971 407.306 -64.4104 PRESSAVG: 41321000 26.1627 -57.2496 -58.5362 -57.2496 -32.7308 17.3148 -58.5362 17.3148 10.0829 GPRESSAVG: 41321000 25.4826 -57.5233 -58.074 -58.0074 -30.5414 17.8526 -57.5683 15.0241 9.06758 TIMING: 41321000 CPU: 3393.82, 0.00857575/step Wall: 3393.82, 0.00857575/step, 20.6747 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41321000 1868.0103 10405.5446 6869.0888 73.1400 -67546.4589 -626.1833 0.0000 0.0000 22038.0046 -26918.8539 311.4302 -48956.8585 -26756.2168 311.0368 -43.9882 -6.8729 310555.3509 1.1716 1.3363 PRESSURE: 41321500 -90.6685 -407.906 349.492 -407.906 -220.856 -132.401 349.492 -132.401 -444.968 GPRESSURE: 41321500 -74.5695 -414.939 454.773 -229.417 -273.593 -318.694 201.55 -18.8287 -364.779 PRESSAVG: 41321500 49.6857 8.94955 -4.91551 8.94955 -10.3204 19.2171 -4.91551 19.2171 10.932 GPRESSAVG: 41321500 49.4547 8.63146 -5.34427 8.0808 -11.9368 19.3972 -7.10678 17.278 11.8861 TIMING: 41321500 CPU: 3398.1, 0.00857194/step Wall: 3398.1, 0.00857194/step, 20.6643 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41321500 1843.9467 10321.8181 6881.6341 88.9707 -67506.4581 -638.1322 0.0000 0.0000 21877.8425 -27130.3783 309.1668 -49008.2207 -26965.9487 309.9614 -252.1641 -237.6469 311703.0503 16.7657 16.4680 LDB: ============= START OF LOAD BALANCING ============== 3403.75 LDB: ============== END OF LOAD BALANCING =============== 3403.75 LDB: =============== DONE WITH MIGRATION ================ 3403.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3404.1 LDB: Largest compute 134 load 0.038930 is 12.8% of average load 0.303437 LDB: Average compute 0.010164 is 3.3% of average load 0.303437 LDB: TIME 3404.1 LOAD: AVG 0.303437 MAX 0.328085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3404.1 LOAD: AVG 0.303437 MAX 0.328085 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3404.11 LOAD: AVG 0.303437 MAX 0.319749 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3404.11 LDB: =============== DONE WITH MIGRATION ================ 3404.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41322000 -88.6398 -67.3672 183.841 -67.3672 48.7346 515.244 183.841 515.244 410.287 GPRESSURE: 41322000 -144.416 126.65 329.068 75.7562 132.358 431.61 69.841 429.322 376.982 PRESSAVG: 41322000 -6.27029 1.56961 -13.0246 1.56961 -18.8581 -29.875 -13.0246 -29.875 -15.9982 GPRESSAVG: 41322000 -8.21335 4.22731 -13.5816 1.81407 -17.16 -31.2197 -14.6996 -29.9681 -14.8023 TIMING: 41322000 CPU: 3402.4, 0.00859519/step Wall: 3402.4, 0.00859519/step, 20.7192 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41322000 1900.0218 10422.6488 6880.9617 100.8753 -67808.4018 -615.4549 0.0000 0.0000 22279.8929 -26839.4562 314.8484 -49119.3490 -26660.9898 311.3046 123.4607 121.6414 311580.7702 -13.7089 -13.3919 PRESSURE: 41322500 923.857 -454.499 1.53203 -454.499 117.128 88.9411 1.53203 88.9411 237.974 GPRESSURE: 41322500 847.732 -505.534 -3.27656 -490.787 294.185 99.7428 163.437 54.3576 195.336 PRESSAVG: 41322500 33.8198 -24.8244 39.7092 -24.8244 42.6616 -2.2521 39.7092 -2.2521 -3.86706 GPRESSAVG: 41322500 33.6784 -26.3579 39.1086 -23.5569 41.8211 -2.76414 41.0292 -2.8431 -4.10661 TIMING: 41322500 CPU: 3406.65, 0.0084956/step Wall: 3406.65, 0.0084956/step, 20.4779 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41322500 1892.8474 10433.1278 6876.5312 91.6490 -67648.3226 -632.0118 0.0000 0.0000 22084.6144 -26901.5646 312.0888 -48986.1790 -26737.5386 312.6206 426.3196 445.7510 311847.4763 24.2048 23.7976 PRESSURE: 41323000 535.992 -350.609 -365.275 -350.609 -326.734 229.031 -365.275 229.031 -557.857 GPRESSURE: 41323000 430.337 -156.882 -171.95 -122.911 -192.187 274.83 -401.554 230.509 -606.107 PRESSAVG: 41323000 22.2015 1.29077 -80.326 1.29077 -17.2502 41.4666 -80.326 41.4666 -15.4317 GPRESSAVG: 41323000 21.724 3.07686 -79.3149 2.99612 -19.4448 39.5971 -80.6616 41.0087 -15.462 TIMING: 41323000 CPU: 3410.89, 0.00848602/step Wall: 3410.89, 0.00848602/step, 20.4537 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41323000 1841.4096 10414.6641 6861.0636 84.9912 -67967.9970 -598.4364 0.0000 0.0000 22000.2545 -27364.0504 310.8967 -49364.3048 -27179.7821 310.7377 -116.1998 -122.6523 309999.1412 -3.4935 -4.3942 PRESSURE: 41323500 -154.883 -314.928 -160.685 -314.928 487.186 -96.704 -160.685 -96.704 292.217 GPRESSURE: 41323500 -140.242 -92.4151 -44.0626 -207.63 380.952 -23.7447 -291.117 -52.8024 520.157 PRESSAVG: 41323500 45.1316 -26.8079 -11.9036 -26.8079 -48.5301 74.9835 -11.9036 74.9835 -1.39771 GPRESSAVG: 41323500 45.6195 -23.1474 -11.9944 -27.6344 -50.9117 76.0328 -14.0417 77.4002 -0.35706 TIMING: 41323500 CPU: 3415.12, 0.00844963/step Wall: 3415.12, 0.00844963/step, 20.3648 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41323500 1837.3200 10428.6236 6878.5121 92.5747 -67782.8843 -642.0859 0.0000 0.0000 22030.3239 -27157.6160 311.3216 -49187.9399 -26979.5386 310.1225 208.1730 253.6221 310501.9186 -1.5988 -1.8831 LDB: ============= START OF LOAD BALANCING ============== 3417.35 LDB: ============== END OF LOAD BALANCING =============== 3417.35 LDB: =============== DONE WITH MIGRATION ================ 3417.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3417.68 LDB: Largest compute 127 load 0.039920 is 13.4% of average load 0.298102 LDB: Average compute 0.010240 is 3.4% of average load 0.298102 LDB: TIME 3417.69 LOAD: AVG 0.298102 MAX 0.328132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3417.69 LOAD: AVG 0.298102 MAX 0.328132 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3417.69 LOAD: AVG 0.298102 MAX 0.314351 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3417.69 LDB: =============== DONE WITH MIGRATION ================ 3417.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41324000 71.0223 -164.859 -213.502 -164.859 -45.3915 -274.276 -213.502 -274.276 -62.5345 GPRESSURE: 41324000 172.961 -151.516 -292.702 -269.607 -78.6459 -95.0793 -170.888 -512.328 -60.5204 PRESSAVG: 41324000 90.3949 10.9739 -57.7351 10.9739 2.32394 58.3517 -57.7351 58.3517 -5.49751 GPRESSAVG: 41324000 89.8741 10.568 -58.6002 9.99674 1.59019 58.2976 -58.3877 59.0228 -4.58599 TIMING: 41324000 CPU: 3419.42, 0.00860986/step Wall: 3419.42, 0.00860986/step, 20.7498 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41324000 1869.5542 10400.6228 6914.7325 83.1467 -67725.7870 -806.0190 0.0000 0.0000 21941.0772 -27322.6727 310.0604 -49263.7499 -27150.1125 309.9446 -12.3012 11.2648 309916.0562 29.0738 28.9594 PRESSURE: 41324500 -898.667 -113.994 -299.712 -113.994 -760.575 33.9273 -299.712 33.9273 -269.081 GPRESSURE: 41324500 -894.763 -33.5205 -300.084 50.1729 -786.704 42.095 -325.547 196.61 -144.681 PRESSAVG: 41324500 2.48648 40.2143 -26.2836 40.2143 -15.6215 42.3704 -26.2836 42.3704 17.5415 GPRESSAVG: 41324500 4.01583 40.4322 -27.0022 40.5629 -16.2 44.9602 -26.9181 44.0007 16.6999 TIMING: 41324500 CPU: 3423.74, 0.00864092/step Wall: 3423.74, 0.00864092/step, 20.8234 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41324500 1837.9523 10361.7079 6883.8666 88.5867 -67635.8010 -755.1455 0.0000 0.0000 21954.0345 -27264.7985 310.2435 -49218.8331 -27091.8779 309.9283 -642.7745 -608.7160 310289.6082 1.4688 1.5052 WRITING COORDINATES TO DCD FILE AT STEP 41325000 WRITING COORDINATES TO RESTART FILE AT STEP 41325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41325000 311.765 15.4753 104.938 15.4753 397.127 -200.733 104.938 -200.733 -538.49 GPRESSURE: 41325000 222.963 14.999 156.818 126.64 466.401 -136.459 -161.967 -87.2896 -449.414 PRESSAVG: 41325000 -3.875 53.1365 -88.1057 53.1365 24.4647 9.63547 -88.1057 9.63547 4.28528 GPRESSAVG: 41325000 -1.34667 51.9026 -86.2648 52.7944 26.1134 10.1668 -90.2473 9.22572 3.18843 TIMING: 41325000 CPU: 3428.04, 0.00859573/step Wall: 3428.04, 0.00859574/step, 20.7133 hours remaining, 3778.609375 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: 41325000 1781.0792 10300.4565 6841.2873 86.4340 -67904.3825 -401.6983 0.0000 0.0000 21834.3502 -27462.4737 308.5522 -49296.8239 -27292.1742 308.9475 56.8008 79.9833 310716.7181 8.2917 9.3184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41325000 LDB: ============= START OF LOAD BALANCING ============== 3431.14 LDB: ============== END OF LOAD BALANCING =============== 3431.14 LDB: =============== DONE WITH MIGRATION ================ 3431.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3431.48 LDB: Largest compute 127 load 0.040697 is 13.7% of average load 0.297101 LDB: Average compute 0.010219 is 3.4% of average load 0.297101 LDB: TIME 3431.49 LOAD: AVG 0.297101 MAX 0.32473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3431.49 LOAD: AVG 0.297101 MAX 0.32473 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3431.49 LOAD: AVG 0.297101 MAX 0.312969 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3431.49 LDB: =============== DONE WITH MIGRATION ================ 3431.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41325500 14.2592 -243.96 8.64396 -243.96 -466.642 -231.377 8.64396 -231.377 150.519 GPRESSURE: 41325500 17.9361 -97.6348 -60.2913 -208.9 -357.275 -247.833 152.604 -14.1428 72.6312 PRESSAVG: 41325500 11.5733 46.1102 -96.9871 46.1102 62.1047 -14.619 -96.9871 -14.619 14.8886 GPRESSAVG: 41325500 10.6543 44.3395 -97.4245 48.0435 63.0603 -15.8918 -96.5578 -13.2529 15.5709 TIMING: 41325500 CPU: 3432.34, 0.00860239/step Wall: 3432.34, 0.00860239/step, 20.7282 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41325500 1858.7354 10513.1651 6923.0497 93.4244 -67618.9924 -680.8119 0.0000 0.0000 21980.3081 -26931.1218 310.6148 -48911.4298 -26760.8725 310.2494 -100.6213 -88.9027 311312.4831 29.5222 29.7618 PRESSURE: 41326000 -444.203 303.608 39.275 303.608 -212.722 -278.074 39.275 -278.074 -125.305 GPRESSURE: 41326000 -525.741 286.725 19.0902 42.4722 -196.552 -195.353 15.2098 -320.539 22.8622 PRESSAVG: 41326000 -32.1298 -31.0329 14.1185 -31.0329 27.6869 -10.8097 14.1185 -10.8097 -0.250045 GPRESSAVG: 41326000 -31.3147 -29.271 14.8164 -31.3311 27.0798 -12.4573 12.9002 -11.0518 -1.30964 TIMING: 41326000 CPU: 3436.61, 0.00854632/step Wall: 3436.61, 0.00854632/step, 20.5919 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41326000 1859.6712 10360.8834 6875.3906 82.5529 -67709.1533 -617.2299 0.0000 0.0000 21943.4881 -27204.3971 310.0945 -49147.8852 -27030.7696 311.0639 -260.7438 -233.1436 312590.2285 -1.5643 -1.8482 PRESSURE: 41326500 -148.73 445.144 43.5837 445.144 -169.713 -116.222 43.5837 -116.222 244.006 GPRESSURE: 41326500 -106.539 181.868 115.59 340.659 -160.759 -72.7686 80.4861 -227.377 213.351 PRESSAVG: 41326500 -53.1839 6.72522 -17.5636 6.72522 26.3051 -14.9563 -17.5636 -14.9563 10.1896 GPRESSAVG: 41326500 -53.1034 4.33162 -16.9687 7.35662 28.1296 -13.9137 -16.8272 -17.0282 10.7897 TIMING: 41326500 CPU: 3440.87, 0.00852443/step Wall: 3440.87, 0.00852443/step, 20.538 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41326500 1822.0875 10406.4008 6832.6485 81.4604 -67919.4966 -460.5325 0.0000 0.0000 21844.3572 -27393.0747 308.6936 -49237.4320 -27228.4649 309.6657 -24.8120 -17.9824 311192.9086 -5.5631 -4.7280 LDB: ============= START OF LOAD BALANCING ============== 3444.85 LDB: ============== END OF LOAD BALANCING =============== 3444.85 LDB: =============== DONE WITH MIGRATION ================ 3444.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3445.2 LDB: Largest compute 952 load 0.039984 is 13.4% of average load 0.298813 LDB: Average compute 0.010209 is 3.4% of average load 0.298813 LDB: TIME 3445.2 LOAD: AVG 0.298813 MAX 0.325869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3445.2 LOAD: AVG 0.298813 MAX 0.325869 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3445.21 LOAD: AVG 0.298813 MAX 0.314806 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3445.21 LDB: =============== DONE WITH MIGRATION ================ 3445.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41327000 -86.3851 -267.109 -66.919 -267.109 13.562 63.829 -66.919 63.829 442.818 GPRESSURE: 41327000 -33.569 -281.022 -30.292 -132.215 38.3469 -58.9845 -16.5158 24.2699 404.911 PRESSAVG: 41327000 -10.8688 -47.9915 -46.8914 -47.9915 74.4879 -34.7362 -46.8914 -34.7362 34.4563 GPRESSAVG: 41327000 -11.1571 -46.5147 -46.8784 -45.3817 73.9867 -36.1586 -47.3272 -33.1098 33.5572 TIMING: 41327000 CPU: 3445.21, 0.00867831/step Wall: 3445.21, 0.00867831/step, 20.9075 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41327000 1942.3413 10450.5805 6860.5372 67.3875 -67744.3714 -590.3535 0.0000 0.0000 21800.3259 -27213.5524 308.0714 -49013.8783 -27049.3206 310.3774 123.3318 136.5628 310820.5516 32.6918 32.1289 PRESSURE: 41327500 -779.302 53.0999 13.7362 53.0999 -140.159 -55.2832 13.7362 -55.2832 -221.224 GPRESSURE: 41327500 -815.969 -168.288 85.4419 246.879 -95.8732 -87.4398 -20.3107 -38.299 -209.099 PRESSAVG: 41327500 24.347 1.82583 -39.8747 1.82583 -30.7295 71.585 -39.8747 71.585 24.9389 GPRESSAVG: 41327500 23.5513 2.54853 -40.6069 2.08563 -31.2425 70.6055 -41.7418 72.6281 23.8124 TIMING: 41327500 CPU: 3449.53, 0.00862582/step Wall: 3449.53, 0.00862583/step, 20.7799 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41327500 1860.9758 10321.6307 6873.9154 86.6605 -67422.0554 -880.8814 0.0000 0.0000 21911.1168 -27248.6376 309.6371 -49159.7545 -27072.3587 309.9427 -380.2285 -373.6473 311201.3002 6.1855 5.3737 PRESSURE: 41328000 -104.286 -156.622 -204.454 -156.622 215.889 135.839 -204.454 135.839 -195.832 GPRESSURE: 41328000 -100.283 -19.2782 -404.773 -133.383 453.641 215.88 -326.158 214.412 -383.819 PRESSAVG: 41328000 -53.1624 66.093 -35.5629 66.093 52.8817 -4.47047 -35.5629 -4.47047 22.5654 GPRESSAVG: 41328000 -53.6756 66.1571 -34.1297 66.3933 53.1329 -2.82797 -37.4998 -6.12019 21.5255 TIMING: 41328000 CPU: 3453.84, 0.00862895/step Wall: 3453.84, 0.00862895/step, 20.7862 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41328000 1899.1423 10374.1979 6849.4922 88.1503 -67819.6530 -492.3685 0.0000 0.0000 22004.6543 -27096.3845 310.9589 -49101.0388 -26918.6535 310.1209 -28.0761 -10.1538 310006.3684 7.4282 6.9943 LDB: ============= START OF LOAD BALANCING ============== 3458.66 LDB: ============== END OF LOAD BALANCING =============== 3458.66 LDB: =============== DONE WITH MIGRATION ================ 3458.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3459 LDB: Largest compute 952 load 0.038911 is 13.1% of average load 0.297441 LDB: Average compute 0.010198 is 3.4% of average load 0.297441 LDB: TIME 3459.01 LOAD: AVG 0.297441 MAX 0.329133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3459.01 LOAD: AVG 0.297441 MAX 0.329133 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3459.01 LOAD: AVG 0.297441 MAX 0.313286 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3459.01 LDB: =============== DONE WITH MIGRATION ================ 3459.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41328500 222.099 -127.517 -401.079 -127.517 128.653 1.73006 -401.079 1.73006 -738.941 GPRESSURE: 41328500 298.54 -15.1304 -422.244 -1.07783 104.821 20.0475 -146.446 -29.5961 -746.162 PRESSAVG: 41328500 8.45443 -19.6385 6.14375 -19.6385 -16.0025 -7.13724 6.14375 -7.13724 -28.8087 GPRESSAVG: 41328500 8.12384 -20.807 6.86353 -21.5469 -16.0383 -7.53267 6.90651 -7.30524 -28.1704 TIMING: 41328500 CPU: 3458.17, 0.00864871/step Wall: 3458.17, 0.0086487/step, 20.8326 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41328500 1864.8201 10396.1397 6859.9404 87.9371 -67600.6414 -731.9398 0.0000 0.0000 21994.3976 -27129.3464 310.8139 -49123.7440 -26949.8146 310.2072 -129.3962 -114.2669 310981.5855 -12.1189 -12.0283 PRESSURE: 41329000 149.346 -366.877 58.6171 -366.877 -193.229 -276.198 58.6171 -276.198 -17.9651 GPRESSURE: 41329000 135.405 -246.896 214.779 -198.287 -185.587 -87.8563 1.87836 -390.961 -3.1364 PRESSAVG: 41329000 40.588 11.5942 3.47284 11.5942 32.3804 14.5941 3.47284 14.5941 -29.2804 GPRESSAVG: 41329000 41.1996 14.5236 2.85924 11.3662 33.4037 15.0243 2.27567 14.637 -30.3296 TIMING: 41329000 CPU: 3462.39, 0.00844059/step Wall: 3462.39, 0.00844059/step, 20.3301 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41329000 1885.3192 10437.3692 6895.7874 92.4848 -67996.9404 -547.7875 0.0000 0.0000 21959.3330 -27274.4342 310.3184 -49233.7672 -27107.2518 310.5784 -20.6159 -17.7727 310638.1056 14.5627 14.7579 PRESSURE: 41329500 569.109 242.393 440.455 242.393 154.59 28.7 440.455 28.7 571.638 GPRESSURE: 41329500 644.964 124.915 443.199 65.1997 182.098 138.786 426.119 -59.7928 644.458 PRESSAVG: 41329500 -9.57699 -30.1081 -31.6619 -30.1081 4.07304 -4.91145 -31.6619 -4.91145 -1.35511 GPRESSAVG: 41329500 -9.42641 -31.0978 -31.1614 -31.7197 3.77524 -5.5508 -31.5894 -5.89767 1.351 TIMING: 41329500 CPU: 3466.65, 0.00851961/step Wall: 3466.65, 0.00851961/step, 20.5192 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41329500 1874.1073 10481.2744 6867.1514 83.1102 -67802.3846 -691.9425 0.0000 0.0000 22036.2590 -27152.4249 311.4055 -49188.6838 -26980.5641 310.5980 431.7790 490.5064 309367.5613 -2.2864 -1.4334 LDB: ============= START OF LOAD BALANCING ============== 3472.3 LDB: ============== END OF LOAD BALANCING =============== 3472.3 LDB: =============== DONE WITH MIGRATION ================ 3472.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3472.64 LDB: Largest compute 952 load 0.040555 is 13.7% of average load 0.296800 LDB: Average compute 0.010194 is 3.4% of average load 0.296800 LDB: TIME 3472.64 LOAD: AVG 0.2968 MAX 0.324495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3472.65 LOAD: AVG 0.2968 MAX 0.324495 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3472.65 LOAD: AVG 0.2968 MAX 0.312937 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3472.65 LDB: =============== DONE WITH MIGRATION ================ 3472.66 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41330000 WRITING COORDINATES TO RESTART FILE AT STEP 41330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41330000 -95.227 -21.6377 78.9545 -21.6377 -622.508 -471.815 78.9545 -471.815 -600.852 GPRESSURE: 41330000 -106.507 -112.992 64.5383 230.003 -640.083 -369.787 -151.799 -458.018 -481.796 PRESSAVG: 41330000 -16.8681 46.7272 -44.5786 46.7272 31.0818 28.387 -44.5786 28.387 -6.35161 GPRESSAVG: 41330000 -15.8454 46.5669 -45.1439 45.1844 31.235 29.232 -47.8315 27.9705 -6.87051 TIMING: 41330000 CPU: 3470.94, 0.00858941/step Wall: 3470.94, 0.00858941/step, 20.6862 hours remaining, 3778.609375 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: 41330000 1905.4053 10549.9244 6863.7901 96.2074 -67819.1482 -664.5820 0.0000 0.0000 22066.5801 -27001.8231 311.8340 -49068.4031 -26837.0480 310.7634 -439.5290 -409.4622 311176.5765 2.6207 2.8397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41330000 PRESSURE: 41330500 -57.7659 148.574 201.957 148.574 207.115 106.451 201.957 106.451 5.84302 GPRESSURE: 41330500 -99.5865 73.872 101.027 78.2687 365.458 -1.71959 497.665 54.4098 -23.8571 PRESSAVG: 41330500 -8.197 -34.2048 -3.14179 -34.2048 -34.6582 1.44566 -3.14179 1.44566 -5.12337 GPRESSAVG: 41330500 -10.8073 -33.9672 -1.65341 -34.0527 -34.0854 2.62303 0.532584 3.23123 -5.08949 TIMING: 41330500 CPU: 3475.23, 0.00858088/step Wall: 3475.23, 0.00858088/step, 20.6644 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41330500 1975.5369 10510.8661 6859.5607 79.8357 -67464.6354 -824.5227 0.0000 0.0000 21947.1090 -26916.2497 310.1457 -48863.3588 -26753.6956 312.4952 51.7306 80.6716 310109.5027 -15.9929 -16.6608 PRESSURE: 41331000 -499.67 -24.7649 91.6123 -24.7649 -163.456 138.52 91.6123 138.52 532.509 GPRESSURE: 41331000 -373.969 -234.124 108.901 -180.242 -215.394 277.254 143.765 5.8731 507.916 PRESSAVG: 41331000 -37.0792 -5.73683 15.5467 -5.73683 31.7966 63.6282 15.5467 63.6282 8.04121 GPRESSAVG: 41331000 -36.2717 -4.77301 15.5158 -5.30533 32.0015 64.8119 14.6688 63.6501 7.42535 TIMING: 41331000 CPU: 3479.55, 0.00864249/step Wall: 3479.55, 0.00864249/step, 20.8116 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41331000 1935.1828 10392.0436 6849.8859 83.0718 -67526.1833 -677.3476 0.0000 0.0000 22102.2022 -26841.1444 312.3374 -48943.3466 -26673.4085 311.5063 -43.5390 -27.1491 311569.4239 0.9196 1.0517 PRESSURE: 41331500 234.529 -6.99579 112.788 -6.99579 -110.41 -56.8793 112.788 -56.8793 -83.3338 GPRESSURE: 41331500 143.599 58.379 -78.265 49.6259 -68.7247 12.1363 71.6283 -118.22 37.3345 PRESSAVG: 41331500 36.2766 -40.502 44.21 -40.502 -36.8493 84.3243 44.21 84.3243 21.4993 GPRESSAVG: 41331500 37.2678 -43.7326 43.011 -38.7806 -35.8205 82.6407 45.736 84.4711 21.6589 TIMING: 41331500 CPU: 3483.86, 0.00861787/step Wall: 3483.86, 0.00861787/step, 20.7511 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41331500 1947.7919 10394.8789 6851.1431 72.6594 -67634.9118 -624.8072 0.0000 0.0000 22100.8279 -26892.4178 312.3180 -48993.2457 -26717.8264 311.3486 13.5952 37.4029 310546.3194 6.9755 7.7020 LDB: ============= START OF LOAD BALANCING ============== 3486.1 LDB: ============== END OF LOAD BALANCING =============== 3486.1 LDB: =============== DONE WITH MIGRATION ================ 3486.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3486.44 LDB: Largest compute 952 load 0.040582 is 13.6% of average load 0.297489 LDB: Average compute 0.010212 is 3.4% of average load 0.297489 LDB: TIME 3486.45 LOAD: AVG 0.297489 MAX 0.328417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3486.45 LOAD: AVG 0.297489 MAX 0.328417 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3486.45 LOAD: AVG 0.297489 MAX 0.313713 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3486.45 LDB: =============== DONE WITH MIGRATION ================ 3486.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41332000 712.068 160.069 54.3408 160.069 476.96 -15.3734 54.3408 -15.3734 184.49 GPRESSURE: 41332000 921.531 147.08 6.08042 71.1453 327.55 -166.822 130.397 123.891 217.321 PRESSAVG: 41332000 3.3644 -47.8139 31.6495 -47.8139 -15.7942 87.5722 31.6495 87.5722 -7.07513 GPRESSAVG: 41332000 5.64411 -46.0748 31.9114 -50.5215 -14.9989 86.5616 30.6227 89.5482 -7.85362 TIMING: 41332000 CPU: 3488.16, 0.00860169/step Wall: 3488.16, 0.00860169/step, 20.7109 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41332000 1856.7727 10349.4347 6847.0727 80.8718 -67946.4533 -261.8101 0.0000 0.0000 22091.7885 -26982.3230 312.1902 -49074.1115 -26817.7963 311.1689 457.8393 488.8007 312025.0559 -6.5016 -5.7361 PRESSURE: 41332500 293.227 -78.6638 230.926 -78.6638 38.0553 -69.111 230.926 -69.111 594.477 GPRESSURE: 41332500 355.944 -7.0227 421.564 -74.4206 131.926 100.472 263.743 -23.5951 493.116 PRESSAVG: 41332500 112.724 -22.9279 9.54724 -22.9279 -119.37 96.6617 9.54724 96.6617 23.558 GPRESSAVG: 41332500 110.647 -24.6691 10.055 -21.4993 -118.404 97.2221 11.0229 96.6131 23.1591 TIMING: 41332500 CPU: 3492.41, 0.00850155/step Wall: 3492.41, 0.00850156/step, 20.4687 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41332500 1833.1543 10222.2499 6927.6305 89.3696 -67685.9289 -424.7231 0.0000 0.0000 22042.0833 -26996.1643 311.4878 -49038.2476 -26820.4041 311.2835 308.5867 326.9956 311039.3071 5.6372 5.1341 PRESSURE: 41333000 444.562 430.63 -595.876 430.63 484.189 -418.047 -595.876 -418.047 804.175 GPRESSURE: 41333000 581.82 159.416 -510.496 517.601 419.169 -206.599 -562.306 -348.602 788.588 PRESSAVG: 41333000 -45.7249 -15.7703 3.15245 -15.7703 30.3329 62.4133 3.15245 62.4133 -6.39192 GPRESSAVG: 41333000 -47.8805 -16.753 2.51623 -15.7666 31.0621 62.6698 1.9617 59.9145 -7.71686 TIMING: 41333000 CPU: 3496.72, 0.00862138/step Wall: 3496.72, 0.00862138/step, 20.756 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41333000 1865.6263 10411.0606 6860.0985 83.5241 -67745.8835 -668.2415 0.0000 0.0000 22083.0908 -27110.7249 312.0673 -49193.8156 -26925.1665 311.0312 577.6420 596.5257 309589.8016 -7.2613 -8.1784 LDB: ============= START OF LOAD BALANCING ============== 3499.81 LDB: ============== END OF LOAD BALANCING =============== 3499.81 LDB: =============== DONE WITH MIGRATION ================ 3499.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3500.15 LDB: Largest compute 2942 load 0.038652 is 13.0% of average load 0.297306 LDB: Average compute 0.010198 is 3.4% of average load 0.297306 LDB: TIME 3500.16 LOAD: AVG 0.297306 MAX 0.32419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3500.16 LOAD: AVG 0.297306 MAX 0.32419 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3500.16 LOAD: AVG 0.297306 MAX 0.313549 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3500.17 LDB: =============== DONE WITH MIGRATION ================ 3500.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41333500 -444.864 -232.45 328.412 -232.45 -485.258 -6.26849 328.412 -6.26849 397.428 GPRESSURE: 41333500 -235.643 -230.282 405.315 -67.9617 -411.578 84.5369 409.386 169.372 211.984 PRESSAVG: 41333500 1.22958 -50.5391 -50.7311 -50.5391 60.7623 64.1889 -50.7311 64.1889 -66.4316 GPRESSAVG: 41333500 0.78645 -47.1653 -49.9726 -50.3659 61.7165 63.5661 -49.8334 63.9081 -65.6431 TIMING: 41333500 CPU: 3501.02, 0.00858421/step Wall: 3501.02, 0.00858421/step, 20.6653 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41333500 1919.3701 10342.0045 6926.0138 75.7076 -67506.9532 -762.5333 0.0000 0.0000 21940.1439 -27066.2466 310.0473 -49006.3905 -26888.0714 310.6777 -177.5648 -145.0791 312160.0805 -1.4799 -1.0467 PRESSURE: 41334000 -262.178 1.113 -284.731 1.113 156.124 149.831 -284.731 149.831 58.0992 GPRESSURE: 41334000 -284.313 -151.929 -162.661 -4.1632 158.432 359.656 -341.854 118.686 196.864 PRESSAVG: 41334000 -30.8346 -51.0787 -113.022 -51.0787 33.3776 14.2901 -113.022 14.2901 12.7826 GPRESSAVG: 41334000 -31.3424 -50.3314 -113.581 -49.0515 32.4638 15.0543 -112.938 12.594 13.9034 TIMING: 41334000 CPU: 3505.27, 0.00851208/step Wall: 3505.27, 0.00851208/step, 20.4905 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41334000 1868.8679 10407.6104 6901.4570 82.4360 -67823.3876 -558.0122 0.0000 0.0000 21689.7050 -27431.3235 306.5082 -49121.0285 -27265.4662 309.6595 -15.9848 23.6613 311278.8432 5.1085 5.0083 PRESSURE: 41334500 387.909 67.0448 -108.811 67.0448 85.8807 -168.658 -108.811 -168.658 150.395 GPRESSURE: 41334500 398.991 -22.1832 -29.6477 126.883 119.067 -14.2866 -114.062 -57.9389 265.913 PRESSAVG: 41334500 -39.6043 -4.47367 -37.3128 -4.47367 52.4075 20.2054 -37.3128 20.2054 -16.5115 GPRESSAVG: 41334500 -38.6584 -6.76753 -36.4075 -2.85009 51.324 20.8301 -37.3442 20.5129 -15.3297 TIMING: 41334500 CPU: 3509.53, 0.008521/step Wall: 3509.53, 0.008521/step, 20.5108 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41334500 1844.8111 10371.0629 6821.3474 87.9009 -67932.8109 -492.7357 0.0000 0.0000 21990.3534 -27310.0710 310.7568 -49300.4244 -27142.1198 309.6154 208.0615 261.3239 310581.1512 -1.2361 -0.8880 LDB: ============= START OF LOAD BALANCING ============== 3513.48 LDB: ============== END OF LOAD BALANCING =============== 3513.48 LDB: =============== DONE WITH MIGRATION ================ 3513.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3513.82 LDB: Largest compute 952 load 0.044701 is 15.0% of average load 0.297593 LDB: Average compute 0.010212 is 3.4% of average load 0.297593 LDB: TIME 3513.82 LOAD: AVG 0.297593 MAX 0.330033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3513.82 LOAD: AVG 0.297593 MAX 0.330033 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3513.83 LOAD: AVG 0.297593 MAX 0.313347 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3513.83 LDB: =============== DONE WITH MIGRATION ================ 3513.83 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41335000 WRITING COORDINATES TO RESTART FILE AT STEP 41335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41335000 -91.3602 157.72 144.288 157.72 62.5018 166.615 144.288 166.615 -430.483 GPRESSURE: 41335000 -79.3851 231.336 265.472 145.244 75.1287 342.545 113.412 192.289 -422.843 PRESSAVG: 41335000 41.5122 -53.2308 -57.2897 -53.2308 -24.0382 -1.08454 -57.2897 -1.08454 12.047 GPRESSAVG: 41335000 41.0922 -50.0886 -57.0567 -54.6628 -23.6917 -1.70394 -55.7613 -0.326916 12.8568 TIMING: 41335000 CPU: 3513.81, 0.00854615/step Wall: 3513.81, 0.00854615/step, 20.5701 hours remaining, 3778.609375 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: 41335000 1911.8839 10378.7652 6845.4527 90.0977 -67684.2070 -573.7851 0.0000 0.0000 22168.1948 -26863.5978 313.2700 -49031.7926 -26693.0056 311.1698 -153.1138 -142.3666 310714.5329 9.8403 10.0858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41335000 PRESSURE: 41335500 161.89 146.22 -76.5145 146.22 437.536 203.431 -76.5145 203.431 -699.411 GPRESSURE: 41335500 198.107 -166.02 -40.7275 65.6705 379.194 139.325 -68.6688 147.352 -619.815 PRESSAVG: 41335500 -6.42115 -71.4173 -23.8569 -71.4173 17.6339 -10.2304 -23.8569 -10.2304 -12.0429 GPRESSAVG: 41335500 -5.45312 -71.0372 -23.156 -70.6576 18.5358 -8.14066 -24.2864 -11.4054 -12.5361 TIMING: 41335500 CPU: 3518.11, 0.00861159/step Wall: 3518.11, 0.00861159/step, 20.7264 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41335500 1843.3380 10284.4535 6830.6402 76.8245 -67901.4467 -530.1892 0.0000 0.0000 22111.1374 -27285.2423 312.4636 -49396.3797 -27107.7572 310.6075 -33.3283 -14.1714 312112.2577 -0.2767 0.1822 PRESSURE: 41336000 346.164 -31.4188 8.09755 -31.4188 -241.082 -204.274 8.09755 -204.274 -222.111 GPRESSURE: 41336000 187.877 -110.601 43.6255 -51.8604 -212.034 -192.202 -10.018 7.18811 -63.1249 PRESSAVG: 41336000 21.5279 42.1896 -47.0453 42.1896 -17.2642 16.6177 -47.0453 16.6177 1.67066 GPRESSAVG: 41336000 22.1121 41.9161 -48.4659 42.2818 -17.4341 16.6293 -46.9034 18.422 2.02589 TIMING: 41336000 CPU: 3522.43, 0.00862978/step Wall: 3522.43, 0.00862978/step, 20.769 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41336000 1865.2018 10443.7992 6869.7198 77.0013 -67583.8163 -715.2820 0.0000 0.0000 21843.4579 -27199.9184 308.6809 -49043.3763 -27027.9862 310.1596 -39.0100 -29.0940 311141.7696 1.9781 2.2346 LDB: ============= START OF LOAD BALANCING ============== 3527.21 LDB: ============== END OF LOAD BALANCING =============== 3527.21 LDB: =============== DONE WITH MIGRATION ================ 3527.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3527.55 LDB: Largest compute 952 load 0.039894 is 13.5% of average load 0.296601 LDB: Average compute 0.010168 is 3.4% of average load 0.296601 LDB: TIME 3527.55 LOAD: AVG 0.296601 MAX 0.316917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3527.56 LOAD: AVG 0.296601 MAX 0.316917 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3527.56 LOAD: AVG 0.296601 MAX 0.312842 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3527.56 LDB: =============== DONE WITH MIGRATION ================ 3527.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41336500 684.557 232.962 206.677 232.962 161.906 -117.654 206.677 -117.654 358.978 GPRESSURE: 41336500 757.452 140.726 222.3 -60.6369 154.716 -60.7171 139.199 -147.021 348.94 PRESSAVG: 41336500 72.3567 17.743 -39.5989 17.743 -78.3825 -56.2795 -39.5989 -56.2795 3.92373 GPRESSAVG: 41336500 72.7644 18.0591 -38.9153 17.5316 -80.4196 -55.0852 -39.2435 -56.0593 6.76259 TIMING: 41336500 CPU: 3526.71, 0.00857128/step Wall: 3526.71, 0.00857128/step, 20.627 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41336500 1878.0369 10385.5335 6908.0741 87.9790 -67968.0538 -372.8608 0.0000 0.0000 21803.7039 -27277.5872 308.1191 -49081.2911 -27109.2509 310.4998 401.8134 420.3697 311618.0582 -0.7007 -0.2975 PRESSURE: 41337000 369.089 29.2851 372.24 29.2851 -163.298 92.2824 372.24 92.2824 275.483 GPRESSURE: 41337000 304.016 -35.1969 120.338 -48.0595 -27.8753 214.47 404.32 15.8978 304.758 PRESSAVG: 41337000 105.268 -19.8931 10.5169 -19.8931 -88.9537 11.6038 10.5169 11.6038 26.0364 GPRESSAVG: 41337000 105.475 -19.8866 9.96227 -16.77 -89.1627 12.4349 9.58834 10.3984 26.3634 TIMING: 41337000 CPU: 3530.96, 0.00850531/step Wall: 3530.96, 0.00850531/step, 20.4671 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41337000 1878.0793 10500.8261 6848.6291 78.8659 -67859.7004 -554.1538 0.0000 0.0000 21762.9602 -27344.4937 307.5434 -49107.4539 -27177.5594 309.4461 160.4249 193.6328 310431.7862 14.1170 14.2252 PRESSURE: 41337500 -391.934 138.728 -30.0518 138.728 168.476 309.871 -30.0518 309.871 -380.728 GPRESSURE: 41337500 -294.527 115.731 -119.882 16.6007 156.639 323.374 45.6466 238.121 -378.795 PRESSAVG: 41337500 3.73297 -4.95996 -4.33126 -4.95996 26.705 6.68556 -4.33126 6.68556 10.1675 GPRESSAVG: 41337500 4.72217 -2.45459 -4.01901 -6.34314 26.5324 6.30461 -3.89808 5.66585 9.96902 TIMING: 41337500 CPU: 3535.25, 0.0085769/step Wall: 3535.25, 0.0085769/step, 20.6382 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41337500 1858.9088 10339.9488 6871.7691 77.6395 -67919.5283 -579.4712 0.0000 0.0000 21948.9551 -27401.7781 310.1718 -49350.7333 -27227.4462 309.4619 -201.3951 -172.2278 311086.6207 13.5351 13.7412 LDB: ============= START OF LOAD BALANCING ============== 3540.91 LDB: ============== END OF LOAD BALANCING =============== 3540.91 LDB: =============== DONE WITH MIGRATION ================ 3540.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3541.25 LDB: Largest compute 952 load 0.039010 is 13.2% of average load 0.296387 LDB: Average compute 0.010185 is 3.4% of average load 0.296387 LDB: TIME 3541.25 LOAD: AVG 0.296387 MAX 0.316924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3541.26 LOAD: AVG 0.296387 MAX 0.316924 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3541.26 LOAD: AVG 0.296387 MAX 0.312572 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3541.26 LDB: =============== DONE WITH MIGRATION ================ 3541.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41338000 143.467 21.9467 12.5391 21.9467 -44.7263 177.463 12.5391 177.463 768.465 GPRESSURE: 41338000 73.1408 24.9495 -31.0393 -138.106 177.843 201.684 45.5688 182.522 777.661 PRESSAVG: 41338000 32.0687 -7.76483 -27.2924 -7.76483 -54.7199 4.89416 -27.2924 4.89416 29.8685 GPRESSAVG: 41338000 33.4125 -11.3039 -27.7867 -6.40003 -55.4412 7.48338 -29.0849 2.52663 29.5721 TIMING: 41338000 CPU: 3539.55, 0.00859056/step Wall: 3539.55, 0.00859056/step, 20.6699 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41338000 1798.3075 10363.4732 6869.4563 83.3000 -68036.3342 -409.4147 0.0000 0.0000 21757.0291 -27574.1829 307.4596 -49331.2120 -27400.5952 308.7795 289.0683 342.8816 311129.1351 2.4058 2.5145 PRESSURE: 41338500 -133.183 199.96 -13.8364 199.96 284.146 119.449 -13.8364 119.449 23.2103 GPRESSURE: 41338500 -77.8748 395.004 -62.5838 438.071 142.509 67.1394 -212.967 -67.8552 248.438 PRESSAVG: 41338500 0.295674 30.9347 36.4047 30.9347 -6.62527 78.8783 36.4047 78.8783 -6.17117 GPRESSAVG: 41338500 -0.654922 34.1583 36.4925 28.8201 -8.91216 76.7334 37.9648 81.9167 -3.5991 TIMING: 41338500 CPU: 3543.86, 0.00862209/step Wall: 3543.86, 0.00862209/step, 20.7445 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41338500 1824.3031 10272.7496 6920.0060 81.2680 -67678.6684 -652.9746 0.0000 0.0000 21839.8428 -27393.4737 308.6298 -49233.3164 -27220.0864 308.3585 58.0578 104.3572 311844.4647 -4.1669 -4.3887 PRESSURE: 41339000 487.552 159.55 -41.2864 159.55 -85.3767 -119.058 -41.2864 -119.058 142.276 GPRESSURE: 41339000 325.603 76.7739 -155.984 221.355 148.142 -45.777 14.0299 -91.1501 154.216 PRESSAVG: 41339000 31.1471 65.3899 -39.543 65.3899 -50.9429 -6.36089 -39.543 -6.36089 0.44918 GPRESSAVG: 41339000 30.7632 64.0906 -40.1434 66.0484 -48.6429 -5.0561 -39.2959 -6.26341 -2.59836 TIMING: 41339000 CPU: 3548.14, 0.00856212/step Wall: 3548.14, 0.00856212/step, 20.599 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41339000 1868.5240 10266.5575 6874.9041 83.3489 -67865.4705 -297.6295 0.0000 0.0000 21740.0015 -27329.7640 307.2189 -49069.7655 -27155.1362 308.8734 181.4839 209.3207 312536.3809 -6.4489 -6.8260 PRESSURE: 41339500 149.976 709.063 -49.0687 709.063 426.226 239.269 -49.0687 239.269 -206.775 GPRESSURE: 41339500 4.63671 520.639 -132.045 719.78 518.824 133.223 -67.3664 267.987 -45.5508 PRESSAVG: 41339500 39.3718 49.6939 -67.3015 49.6939 -0.943307 -3.07477 -67.3015 -3.07477 -12.6636 GPRESSAVG: 41339500 40.4856 48.5753 -68.1676 48.6121 -3.08562 -1.74451 -68.3855 -3.05646 -9.01798 TIMING: 41339500 CPU: 3552.42, 0.00856116/step Wall: 3552.42, 0.00856116/step, 20.5955 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41339500 1856.9250 10345.3066 6910.2203 90.6961 -67697.3866 -523.9690 0.0000 0.0000 22046.5769 -26971.6307 311.5513 -49018.2076 -26793.3378 309.5317 123.1424 159.3031 311635.5936 8.5883 9.4607 LDB: ============= START OF LOAD BALANCING ============== 3554.65 LDB: ============== END OF LOAD BALANCING =============== 3554.65 LDB: =============== DONE WITH MIGRATION ================ 3554.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3554.99 LDB: Largest compute 952 load 0.037529 is 12.6% of average load 0.296798 LDB: Average compute 0.010185 is 3.4% of average load 0.296798 LDB: TIME 3555 LOAD: AVG 0.296798 MAX 0.325012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3555 LOAD: AVG 0.296798 MAX 0.325012 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3555 LOAD: AVG 0.296798 MAX 0.313045 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3555.01 LDB: =============== DONE WITH MIGRATION ================ 3555.01 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41340000 WRITING COORDINATES TO RESTART FILE AT STEP 41340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41340000 319.876 121.47 -126.815 121.47 -339.481 -76.3934 -126.815 -76.3934 -81.1288 GPRESSURE: 41340000 203.9 -19.7381 -233.477 216.35 -443.824 -103.332 -112.348 -147.161 143.433 PRESSAVG: 41340000 28.577 -61.0709 -71.4758 -61.0709 -66.3373 -51.8354 -71.4758 -51.8354 5.46444 GPRESSAVG: 41340000 29.9242 -59.9799 -71.7479 -60.7334 -67.0701 -51.7979 -70.9261 -52.2306 5.13199 TIMING: 41340000 CPU: 3556.72, 0.00859884/step Wall: 3556.72, 0.00859885/step, 20.685 hours remaining, 3778.609375 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: 41340000 1897.4594 10467.9913 6919.9609 94.0788 -67886.3275 -352.1042 0.0000 0.0000 21884.1198 -26974.8214 309.2555 -48858.9413 -26804.7907 312.3019 -33.5778 -32.1634 312893.6162 -10.7653 -10.6713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41340000 PRESSURE: 41340500 -444.709 -77.1424 62.0328 -77.1424 147.79 -181.084 62.0328 -181.084 -641.969 GPRESSURE: 41340500 -375.517 -85.3735 102.859 -181.456 268.318 -292.26 -165.314 -37.8181 -725.282 PRESSAVG: 41340500 69.1319 27.0313 -42.2607 27.0313 1.23701 -52.0604 -42.2607 -52.0604 8.35239 GPRESSAVG: 41340500 69.8111 26.2272 -41.3232 26.8456 1.91808 -50.5981 -41.2544 -53.551 9.45094 TIMING: 41340500 CPU: 3561.05, 0.00865828/step Wall: 3561.05, 0.00865828/step, 20.8268 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41340500 1862.4694 10532.0901 6825.9808 98.9608 -67755.4557 -604.4361 0.0000 0.0000 21879.3125 -27161.0783 309.1876 -49040.3907 -26992.7213 311.2702 -312.9630 -277.4936 311243.5417 26.2404 27.0601 PRESSURE: 41341000 250.32 30.9797 490.065 30.9797 244.734 -121.073 490.065 -121.073 -31.8046 GPRESSURE: 41341000 193.633 -134.466 501.213 36.358 164.079 -80.8185 330.798 -85.1949 54.0232 PRESSAVG: 41341000 53.92 17.9705 15.0521 17.9705 -45.2027 1.34001 15.0521 1.34001 -2.34103 GPRESSAVG: 41341000 53.8962 18.8934 13.1228 16.1566 -45.8195 2.64289 15.3688 2.57133 -0.964266 TIMING: 41341000 CPU: 3565.26, 0.00842775/step Wall: 3565.26, 0.00842775/step, 20.2711 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41341000 1859.4294 10409.5564 6865.4680 77.9048 -67632.5434 -580.7934 0.0000 0.0000 21927.6536 -27073.3247 309.8707 -49000.9783 -26904.5655 312.2983 154.4166 137.2450 312424.5162 2.1254 2.3708 LDB: ============= START OF LOAD BALANCING ============== 3568.34 LDB: ============== END OF LOAD BALANCING =============== 3568.34 LDB: =============== DONE WITH MIGRATION ================ 3568.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3568.68 LDB: Largest compute 2937 load 0.039792 is 13.4% of average load 0.296232 LDB: Average compute 0.010174 is 3.4% of average load 0.296232 LDB: TIME 3568.68 LOAD: AVG 0.296232 MAX 0.321402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3568.69 LOAD: AVG 0.296232 MAX 0.321402 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3568.69 LOAD: AVG 0.296232 MAX 0.312444 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3568.69 LDB: =============== DONE WITH MIGRATION ================ 3568.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41341500 316.623 -283.465 -59.4268 -283.465 657.088 261.571 -59.4268 261.571 -2.76868 GPRESSURE: 41341500 271.93 -474.485 33.4769 -397.645 638.433 345.361 -63.0676 286.029 60.9455 PRESSAVG: 41341500 -11.9697 -28.2672 29.0548 -28.2672 -10.1591 -94.5608 29.0548 -94.5608 -16.7102 GPRESSAVG: 41341500 -10.3255 -31.4299 31.0819 -27.9674 -10.0117 -93.9173 28.3873 -94.3735 -18.0451 TIMING: 41341500 CPU: 3569.52, 0.00850629/step Wall: 3569.52, 0.00850629/step, 20.4588 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41341500 1886.3865 10501.8880 6820.0472 76.4769 -67728.3027 -533.8753 0.0000 0.0000 22002.1870 -26975.1923 310.9240 -48977.3794 -26797.6194 311.9297 323.6474 323.7697 311871.1273 -12.9464 -12.7941 PRESSURE: 41342000 -633.877 176.133 374.957 176.133 -83.2734 -59.4116 374.957 -59.4116 -403.056 GPRESSURE: 41342000 -498.293 204.546 370.553 224.3 -6.73743 -156.563 494.427 66.0658 -479.45 PRESSAVG: 41342000 -6.02112 -0.641669 1.70242 -0.641669 -36.1763 53.6174 1.70242 53.6174 16.7931 GPRESSAVG: 41342000 -5.2263 1.49315 2.24195 0.852165 -36.5165 52.4358 1.24077 55.0221 16.7556 TIMING: 41342000 CPU: 3573.76, 0.00849414/step Wall: 3573.76, 0.00849414/step, 20.4284 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41342000 1909.6684 10322.7280 6853.6175 72.6742 -67660.9151 -745.6954 0.0000 0.0000 22089.0299 -27158.8925 312.1512 -49247.9224 -26984.0274 311.6057 -373.4021 -328.1602 310871.2331 -8.4681 -8.3291 PRESSURE: 41342500 -253.07 -108.644 -99.7325 -108.644 -684.683 197.82 -99.7325 197.82 290.811 GPRESSURE: 41342500 -101.191 -223.049 128.635 69.4121 -684.425 142.043 -357.174 202.281 298.45 PRESSAVG: 41342500 -44.6843 12.5771 -47.9297 12.5771 -15.211 47.1465 -47.9297 47.1465 -16.0169 GPRESSAVG: 41342500 -46.0986 11.249 -48.386 10.9809 -16.0556 46.8423 -50.1898 44.5373 -16.4537 TIMING: 41342500 CPU: 3578.02, 0.00850855/step Wall: 3578.02, 0.00850855/step, 20.4619 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41342500 1939.6252 10461.8753 6842.5978 73.4124 -67716.9254 -695.3788 0.0000 0.0000 21920.4850 -27174.3087 309.7694 -49094.7936 -27001.7138 310.8210 -215.6474 -162.3885 309917.6479 -25.3041 -26.2026 LDB: ============= START OF LOAD BALANCING ============== 3581.97 LDB: ============== END OF LOAD BALANCING =============== 3581.97 LDB: =============== DONE WITH MIGRATION ================ 3581.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3582.33 LDB: Largest compute 132 load 0.040077 is 13.2% of average load 0.304656 LDB: Average compute 0.010241 is 3.4% of average load 0.304656 LDB: TIME 3582.33 LOAD: AVG 0.304656 MAX 0.335659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3582.33 LOAD: AVG 0.304656 MAX 0.335659 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3582.33 LOAD: AVG 0.304656 MAX 0.321328 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3582.34 LDB: =============== DONE WITH MIGRATION ================ 3582.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41343000 290.877 160.045 -138.672 160.045 -179.356 63.7523 -138.672 63.7523 -146.219 GPRESSURE: 41343000 384.619 -95.9611 -102.547 204.215 -189.579 -31.6125 -260.709 142.793 -138.905 PRESSAVG: 41343000 49.4519 7.00639 -45.355 7.00639 0.879996 -11.7033 -45.355 -11.7033 31.4418 GPRESSAVG: 41343000 49.4584 8.17628 -45.6576 6.89217 -0.3187 -12.6094 -44.7315 -11.2688 34.1728 TIMING: 41343000 CPU: 3582.32, 0.00860474/step Wall: 3582.32, 0.00860475/step, 20.692 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41343000 1869.1037 10379.0201 6821.0092 84.7681 -67822.5072 -599.1651 0.0000 0.0000 21998.7369 -27269.0343 310.8753 -49267.7712 -27097.9048 310.7757 -11.5659 18.7117 309871.8771 27.2579 27.7708 PRESSURE: 41343500 -629.419 -151.396 -330.125 -151.396 -38.9352 312.562 -330.125 312.562 -226.404 GPRESSURE: 41343500 -517.589 -284.371 -299.336 -125.726 -46.5283 389.755 -374.395 37.5172 -377.071 PRESSAVG: 41343500 41.9951 -36.4885 -1.86232 -36.4885 -36.7262 52.5468 -1.86232 52.5468 -16.8081 GPRESSAVG: 41343500 41.6535 -35.3671 -3.28157 -37.7881 -35.7846 53.7984 -2.62527 52.1573 -17.1423 TIMING: 41343500 CPU: 3586.61, 0.00857153/step Wall: 3586.61, 0.00857153/step, 20.611 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41343500 1870.4844 10317.7623 6859.4773 79.9207 -67701.3682 -701.8075 0.0000 0.0000 22028.3242 -27247.2068 311.2934 -49275.5310 -27076.4803 310.4503 -298.2530 -313.7293 309955.2001 -3.8464 -3.7578 PRESSURE: 41344000 -367.365 -120.597 -71.2393 -120.597 -698.686 -213.668 -71.2393 -213.668 252.354 GPRESSURE: 41344000 -425.81 -63.5516 -22.9228 -283.143 -683.637 -102.967 -110.358 170.15 321.069 PRESSAVG: 41344000 3.97085 -51.719 19.8516 -51.719 -33.0284 44.117 19.8516 44.117 -29.5629 GPRESSAVG: 41344000 3.79457 -50.6629 17.7586 -52.0534 -32.327 42.3272 19.6893 43.3909 -30.0863 TIMING: 41344000 CPU: 3590.85, 0.00848463/step Wall: 3590.85, 0.00848463/step, 20.4008 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41344000 1850.9310 10455.0633 6834.4935 79.9597 -67606.2570 -814.4623 0.0000 0.0000 21739.2208 -27461.0509 307.2079 -49200.2717 -27286.3579 309.5612 -271.2323 -262.7926 312379.2196 -19.5401 -19.5396 LDB: ============= START OF LOAD BALANCING ============== 3595.64 LDB: ============== END OF LOAD BALANCING =============== 3595.64 LDB: =============== DONE WITH MIGRATION ================ 3595.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3595.99 LDB: Largest compute 952 load 0.038085 is 12.7% of average load 0.298809 LDB: Average compute 0.010198 is 3.4% of average load 0.298809 LDB: TIME 3595.99 LOAD: AVG 0.298809 MAX 0.325275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3595.99 LOAD: AVG 0.298809 MAX 0.325275 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3596 LOAD: AVG 0.298809 MAX 0.315178 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3596 LDB: =============== DONE WITH MIGRATION ================ 3596 Info: useSync: 1 useProxySync: 0 PRESSURE: 41344500 77.8268 -68.2005 44.0076 -68.2005 267.578 -177.227 44.0076 -177.227 189.984 GPRESSURE: 41344500 166.118 -156.784 91.158 140.758 317.593 -204.811 9.41051 -80.5868 108.433 PRESSAVG: 41344500 5.18851 11.6834 -17.7501 11.6834 0.0463409 4.34086 -17.7501 4.34086 9.52466 GPRESSAVG: 41344500 3.78993 9.63475 -15.9304 12.5225 0.464874 3.63501 -18.559 3.14724 9.55094 TIMING: 41344500 CPU: 3595.14, 0.0085751/step Wall: 3595.14, 0.00857509/step, 20.6171 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41344500 1818.5177 10399.4768 6836.4431 104.6509 -67837.9424 -490.0667 0.0000 0.0000 21840.0199 -27328.9008 308.6323 -49168.9207 -27166.5854 308.9041 178.4629 197.3813 310429.0812 4.9198 4.6019 WRITING COORDINATES TO DCD FILE AT STEP 41345000 WRITING COORDINATES TO RESTART FILE AT STEP 41345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41345000 271.058 319.349 277.087 319.349 573.147 -521.803 277.087 -521.803 185.688 GPRESSURE: 41345000 252.067 69.433 251.057 164.145 507.926 -388.844 212 -469.61 274.665 PRESSAVG: 41345000 -10.6665 -22.5449 4.95725 -22.5449 -35.9831 -12.0817 4.95725 -12.0817 -30.4511 GPRESSAVG: 41345000 -9.32926 -23.0359 5.29599 -23.5677 -37.3618 -13.8497 2.77821 -8.27213 -28.1818 TIMING: 41345000 CPU: 3599.4, 0.00852619/step Wall: 3599.4, 0.00852619/step, 20.4984 hours remaining, 3778.609375 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: 41345000 1845.3259 10411.7709 6837.8613 72.6703 -67639.4306 -571.9153 0.0000 0.0000 22012.0000 -27031.7174 311.0627 -49043.7174 -26859.6035 310.7146 343.2977 344.8860 311852.1131 -25.7002 -24.9576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41345000 PRESSURE: 41345500 693.274 -203.74 44.8357 -203.74 280.973 43.2693 44.8357 43.2693 351.875 GPRESSURE: 41345500 648.481 -134.485 -52.7931 -160.234 262.152 104.42 30.9111 74.7506 472.763 PRESSAVG: 41345500 54.2714 -35.073 59.4127 -35.073 -13.8077 21.9479 59.4127 21.9479 45.04 GPRESSAVG: 41345500 55.4035 -32.35 59.0484 -35.9923 -11.2082 22.4785 60.4436 23.6927 43.2008 TIMING: 41345500 CPU: 3603.67, 0.00854392/step Wall: 3603.67, 0.00854392/step, 20.5398 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41345500 1831.0484 10301.0419 6830.5443 76.1885 -67915.9797 -519.1975 0.0000 0.0000 22059.8451 -27336.5089 311.7388 -49396.3540 -27165.2335 311.5391 442.0408 461.1319 311754.4229 28.5012 29.1320 LDB: ============= START OF LOAD BALANCING ============== 3609.32 LDB: ============== END OF LOAD BALANCING =============== 3609.32 LDB: =============== DONE WITH MIGRATION ================ 3609.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3609.65 LDB: Largest compute 2942 load 0.039346 is 13.2% of average load 0.297941 LDB: Average compute 0.010187 is 3.4% of average load 0.297941 LDB: TIME 3609.66 LOAD: AVG 0.297941 MAX 0.324311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3609.66 LOAD: AVG 0.297941 MAX 0.324311 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3609.66 LOAD: AVG 0.297941 MAX 0.313981 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3609.66 LDB: =============== DONE WITH MIGRATION ================ 3609.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41346000 348.507 237.609 -280.784 237.609 419.983 48.5007 -280.784 48.5007 -268.974 GPRESSURE: 41346000 470.54 60.7185 -165.113 190.192 363.591 159.543 -231.204 117.164 -316.825 PRESSAVG: 41346000 18.6969 -15.8525 9.34723 -15.8525 42.3541 14.0948 9.34723 14.0948 42.0267 GPRESSAVG: 41346000 17.6269 -16.9861 6.09122 -14.2982 42.2765 15.1309 11.0833 15.1264 41.6304 TIMING: 41346000 CPU: 3607.93, 0.0085284/step Wall: 3607.93, 0.0085284/step, 20.5013 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41346000 1855.3149 10467.7613 6829.4603 82.3276 -68095.7626 -399.1657 0.0000 0.0000 21871.4110 -27388.6532 309.0760 -49260.0642 -27220.9390 309.7324 166.5051 172.4350 310178.6963 34.3593 33.8446 PRESSURE: 41346500 -78.5571 230.703 -242.79 230.703 -719.341 -92.8442 -242.79 -92.8442 760.918 GPRESSURE: 41346500 -264.448 351.804 -287.219 169.191 -465.605 -182.443 -240.671 -15.4471 731.842 PRESSAVG: 41346500 18.8111 -15.1592 -29.19 -15.1592 -16.9149 -49.3175 -29.19 -49.3175 7.61724 GPRESSAVG: 41346500 19.5101 -13.6956 -31.1407 -15.0607 -17.2694 -48.7041 -27.0502 -50.7686 7.07448 TIMING: 41346500 CPU: 3612.22, 0.00857098/step Wall: 3612.22, 0.00857098/step, 20.6025 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41346500 1892.7861 10400.2794 6832.8878 87.6876 -67972.4730 -628.2505 0.0000 0.0000 21985.6198 -27401.4629 310.6899 -49387.0826 -27234.7767 309.3484 -12.3266 0.5963 310334.9305 3.1711 3.1051 PRESSURE: 41347000 391.16 -230.225 268.569 -230.225 424.028 -507.717 268.569 -507.717 1123.02 GPRESSURE: 41347000 602.182 -221.078 177.921 -9.68096 216.687 -339.903 228.325 -353.998 1144.22 PRESSAVG: 41347000 -51.6265 18.2371 -8.55473 18.2371 17.093 -8.09877 -8.55473 -8.09877 -20.106 GPRESSAVG: 41347000 -52.2754 20.0679 -8.81466 18.1791 15.5626 -9.33845 -10.171 -5.92365 -20.5415 TIMING: 41347000 CPU: 3616.48, 0.00851219/step Wall: 3616.48, 0.00851219/step, 20.46 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41347000 1811.6763 10253.7983 6898.3478 75.1559 -67980.0847 -449.4677 0.0000 0.0000 21670.0128 -27720.5613 306.2299 -49390.5741 -27547.7442 308.7946 646.0694 654.3643 311090.8255 -18.2132 -19.0848 PRESSURE: 41347500 28.7856 149.111 135.421 149.111 -45.3694 176.86 135.421 176.86 297.839 GPRESSURE: 41347500 67.7216 95.2809 147.232 91.7962 -19.9726 80.6049 240.76 47.6319 278.418 PRESSAVG: 41347500 54.6773 59.5213 -77.8273 59.5213 -24.4398 -29.1729 -77.8273 -29.1729 -7.76095 GPRESSAVG: 41347500 55.0717 55.66 -77.3109 56.6749 -23.4075 -29.0204 -78.785 -31.531 -8.24921 TIMING: 41347500 CPU: 3620.79, 0.00862341/step Wall: 3620.79, 0.00862341/step, 20.7261 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41347500 1834.7388 10246.9668 6838.9134 84.4488 -67751.3651 -516.0447 0.0000 0.0000 21811.3431 -27450.9988 308.2271 -49262.3419 -27279.5622 308.7845 93.7518 108.7222 311610.8162 7.4922 7.8050 LDB: ============= START OF LOAD BALANCING ============== 3623.03 LDB: ============== END OF LOAD BALANCING =============== 3623.03 LDB: =============== DONE WITH MIGRATION ================ 3623.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3623.39 LDB: Largest compute 952 load 0.042224 is 13.9% of average load 0.304816 LDB: Average compute 0.010222 is 3.4% of average load 0.304816 LDB: TIME 3623.39 LOAD: AVG 0.304816 MAX 0.332968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3623.39 LOAD: AVG 0.304816 MAX 0.332968 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3623.4 LOAD: AVG 0.304816 MAX 0.321522 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3623.4 LDB: =============== DONE WITH MIGRATION ================ 3623.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41348000 50.378 36.1364 -0.566901 36.1364 591.659 -60.2364 -0.566901 -60.2364 195.685 GPRESSURE: 41348000 57.3685 48.5872 72.0187 72.0473 659.533 -42.3864 40.2499 63.2256 121.821 PRESSAVG: 41348000 -71.6971 50.8307 -32.7876 50.8307 62.1499 6.54461 -32.7876 6.54461 19.4788 GPRESSAVG: 41348000 -71.8915 52.1826 -31.0108 52.2482 62.2238 8.69588 -34.8109 5.18549 20.0241 TIMING: 41348000 CPU: 3625.11, 0.00863565/step Wall: 3625.11, 0.00863565/step, 20.7543 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41348000 1807.4164 10276.6149 6905.2127 74.6834 -67618.8849 -623.5257 0.0000 0.0000 21929.8052 -27248.6779 309.9012 -49178.4831 -27073.3899 309.8532 279.2405 279.5741 310865.5732 3.3105 3.4521 PRESSURE: 41348500 117.289 -26.4697 -295.091 -26.4697 -84.4684 12.5086 -295.091 12.5086 568.98 GPRESSURE: 41348500 255.921 21.0899 -350.498 -13.2044 -160.716 -25.5025 -352.846 14.1223 533.751 PRESSAVG: 41348500 3.25163 -14.9626 -12.6942 -14.9626 23.0825 43.6954 -12.6942 43.6954 18.0566 GPRESSAVG: 41348500 1.99417 -14.4612 -13.6319 -15.3728 24.2888 43.4553 -12.0709 43.1338 18.8478 TIMING: 41348500 CPU: 3629.39, 0.00857108/step Wall: 3629.39, 0.00857107/step, 20.598 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41348500 1836.1882 10241.3453 6899.7486 92.5826 -67708.0204 -576.6007 0.0000 0.0000 21958.1286 -27256.6279 310.3014 -49214.7564 -27078.7252 309.6215 200.6001 209.6521 311258.6586 14.7969 15.0436 PRESSURE: 41349000 -362.169 532.665 145.781 532.665 224.812 -295.802 145.781 -295.802 390.73 GPRESSURE: 41349000 -346.079 401.744 -34.3361 312.287 212.035 -116.069 130.508 -216.224 480.73 PRESSAVG: 41349000 -31.003 64.3304 -24.4607 64.3304 -14.979 -64.4751 -24.4607 -64.4751 -13.4232 GPRESSAVG: 41349000 -32.285 62.3455 -23.6156 62.9541 -14.6863 -65.1721 -23.3725 -64.2424 -12.7639 TIMING: 41349000 CPU: 3633.7, 0.00861856/step Wall: 3633.7, 0.00861856/step, 20.7109 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41349000 1835.9519 10272.5087 6872.1937 84.0567 -67778.7907 -510.0616 0.0000 0.0000 21924.6170 -27299.5243 309.8278 -49224.1413 -27136.4909 309.1313 84.4578 115.5620 311491.9129 -19.8017 -19.9117 LDB: ============= START OF LOAD BALANCING ============== 3636.81 LDB: ============== END OF LOAD BALANCING =============== 3636.81 LDB: =============== DONE WITH MIGRATION ================ 3636.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3637.16 LDB: Largest compute 952 load 0.042091 is 13.9% of average load 0.302950 LDB: Average compute 0.010182 is 3.4% of average load 0.302950 LDB: TIME 3637.17 LOAD: AVG 0.30295 MAX 0.330522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3637.17 LOAD: AVG 0.30295 MAX 0.330522 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3637.17 LOAD: AVG 0.30295 MAX 0.318842 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3637.18 LDB: =============== DONE WITH MIGRATION ================ 3637.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41349500 -841.54 127.669 -63.5656 127.669 -213.532 39.1851 -63.5656 39.1851 420.223 GPRESSURE: 41349500 -937.133 124.284 25.5162 77.9401 -208.778 87.7354 -251.643 -34.2926 562.307 PRESSAVG: 41349500 -51.493 30.0344 61.4745 30.0344 58.3732 -48.9207 61.4745 -48.9207 8.80701 GPRESSAVG: 41349500 -49.768 31.3692 59.9162 29.1572 58.5497 -48.9206 63.0538 -47.7936 8.29861 TIMING: 41349500 CPU: 3638.01, 0.00861436/step Wall: 3638.01, 0.00861436/step, 20.6996 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41349500 1890.3265 10373.6609 6904.0257 76.0024 -67920.7788 -475.1489 0.0000 0.0000 22009.5690 -27142.3431 311.0283 -49151.9121 -26978.0559 309.8911 -211.6164 -194.5348 310811.4332 5.2290 5.6934 WRITING COORDINATES TO DCD FILE AT STEP 41350000 WRITING COORDINATES TO RESTART FILE AT STEP 41350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41350000 -70.463 -218.952 -11.3739 -218.952 499.544 -78.5698 -11.3739 -78.5698 -395.622 GPRESSURE: 41350000 -47.1349 -251.146 -200.072 -1.79911 499.366 -59.6427 -25.1007 -275.977 -353.595 PRESSAVG: 41350000 -45.1047 28.417 -7.46526 28.417 16.8854 17.9726 -7.46526 17.9726 -2.98544 GPRESSAVG: 41350000 -44.8259 27.8769 -8.04855 29.921 19.0877 18.9536 -7.41649 17.1557 -3.06433 TIMING: 41350000 CPU: 3642.3, 0.00858598/step Wall: 3642.3, 0.00858598/step, 20.6302 hours remaining, 3778.609375 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: 41350000 1866.2086 10343.2665 6889.8330 77.7518 -67831.4934 -590.6817 0.0000 0.0000 21937.9916 -27307.1236 310.0168 -49245.1152 -27135.0452 310.6499 11.1532 32.8785 310471.2417 -10.4016 -9.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41350000 PRESSURE: 41350500 -268.82 -186.738 -228.747 -186.738 -76.3904 -126.129 -228.747 -126.129 40.0879 GPRESSURE: 41350500 -168.084 -134.877 -296.858 -260.019 -92.2994 -203.081 -199.776 -65.9812 -0.442348 PRESSAVG: 41350500 17.7712 36.6934 15.5009 36.6934 -78.6033 -10.2958 15.5009 -10.2958 -7.19055 GPRESSAVG: 41350500 18.8648 35.1929 15.8797 35.5766 -78.4691 -10.843 13.8074 -8.7971 -8.77424 TIMING: 41350500 CPU: 3646.65, 0.00869279/step Wall: 3646.65, 0.00869279/step, 20.8856 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41350500 1864.0540 10421.5418 6912.7646 90.1057 -67425.2320 -886.8389 0.0000 0.0000 22001.0054 -27022.5995 310.9073 -49023.6049 -26853.5480 309.9063 -101.7076 -86.9418 310993.8078 -22.6742 -22.7928 LDB: ============= START OF LOAD BALANCING ============== 3650.59 LDB: ============== END OF LOAD BALANCING =============== 3650.59 LDB: =============== DONE WITH MIGRATION ================ 3650.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3650.94 LDB: Largest compute 952 load 0.038028 is 12.5% of average load 0.303522 LDB: Average compute 0.010241 is 3.4% of average load 0.303522 LDB: TIME 3650.95 LOAD: AVG 0.303522 MAX 0.337206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3650.95 LOAD: AVG 0.303522 MAX 0.337206 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3650.95 LOAD: AVG 0.303522 MAX 0.319732 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3650.96 LDB: =============== DONE WITH MIGRATION ================ 3650.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41351000 30.444 197.826 194.834 197.826 731.153 -38.9151 194.834 -38.9151 -278.84 GPRESSURE: 41351000 69.5438 358.624 179.067 -108.559 713.578 63.8491 169.685 -5.86086 -236.404 PRESSAVG: 41351000 8.67737 -29.4467 32.3564 -29.4467 -11.2503 -65.3932 32.3564 -65.3932 -15.3467 GPRESSAVG: 41351000 5.44425 -31.0424 32.4956 -29.157 -9.36049 -66.5735 34.816 -66.7376 -12.673 TIMING: 41351000 CPU: 3650.94, 0.00858684/step Wall: 3650.94, 0.00858684/step, 20.6299 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41351000 1803.0528 10450.7529 6910.3145 85.0537 -67729.2726 -620.3864 0.0000 0.0000 22077.2750 -27023.2101 311.9851 -49100.4851 -26855.2967 311.5660 160.9188 182.2395 310670.9949 -5.9732 -5.5297 PRESSURE: 41351500 444.313 177.811 -147.531 177.811 996.318 10.1848 -147.531 10.1848 373.178 GPRESSURE: 41351500 514.435 178.727 130.586 146.417 922.299 35.9772 -127.716 69.2079 462.408 PRESSAVG: 41351500 50.1458 -17.6898 40.8731 -17.6898 -98.1101 -6.89334 40.8731 -6.89334 35.1751 GPRESSAVG: 41351500 49.7673 -15.5718 40.6721 -17.9431 -96.1125 -7.47818 40.8961 -8.15349 33.9606 TIMING: 41351500 CPU: 3655.21, 0.00854669/step Wall: 3655.21, 0.00854669/step, 20.5322 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41351500 1880.7246 10465.3498 6847.2526 96.9717 -67681.7138 -555.6257 0.0000 0.0000 21870.9154 -27076.1254 309.0689 -48947.0408 -26906.0380 312.1449 604.6030 633.0476 311462.0837 -4.2630 -4.1282 PRESSURE: 41352000 54.0489 21.3856 -72.747 21.3856 553.035 -16.5025 -72.747 -16.5025 433.68 GPRESSURE: 41352000 145.386 -88.5267 23.8541 -53.8676 453.418 -160.799 36.4949 -237.232 487.561 PRESSAVG: 41352000 -42.9238 40.3169 62.0011 40.3169 15.1151 -42.193 62.0011 -42.193 12.5484 GPRESSAVG: 41352000 -41.7629 38.0445 62.0262 39.1813 14.3731 -40.6307 62.8962 -43.4072 12.8416 TIMING: 41352000 CPU: 3659.46, 0.00849899/step Wall: 3659.46, 0.00849899/step, 20.4165 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41352000 1852.7641 10361.0920 6861.9039 83.0203 -68020.5132 -335.6330 0.0000 0.0000 22027.9075 -27169.4584 311.2875 -49197.3659 -26995.7401 311.2568 346.9214 362.1216 311447.9051 -5.0868 -4.8494 LDB: ============= START OF LOAD BALANCING ============== 3664.28 LDB: ============== END OF LOAD BALANCING =============== 3664.28 LDB: =============== DONE WITH MIGRATION ================ 3664.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3664.62 LDB: Largest compute 952 load 0.038420 is 13.0% of average load 0.295601 LDB: Average compute 0.010188 is 3.4% of average load 0.295601 LDB: TIME 3664.62 LOAD: AVG 0.295601 MAX 0.333338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3664.62 LOAD: AVG 0.295601 MAX 0.333338 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3664.62 LOAD: AVG 0.295601 MAX 0.311808 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3664.63 LDB: =============== DONE WITH MIGRATION ================ 3664.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41352500 358.314 -168.62 -481.637 -168.62 -326.33 -113.068 -481.637 -113.068 297.198 GPRESSURE: 41352500 281.406 -211.75 -205.286 -71.7752 -246.849 -359.979 -210.673 -5.9968 408.305 PRESSAVG: 41352500 -8.99866 -65.4001 41.4226 -65.4001 -6.36295 30.4145 41.4226 30.4145 -26.1221 GPRESSAVG: 41352500 -9.29648 -65.2651 41.8713 -65.093 -6.22003 31.3944 41.2117 31.2671 -25.2794 TIMING: 41352500 CPU: 3663.76, 0.00859668/step Wall: 3663.76, 0.00859668/step, 20.6499 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41352500 1832.1757 10538.3227 6839.2191 79.3409 -67828.8886 -632.4228 0.0000 0.0000 21872.8853 -27299.3677 309.0968 -49172.2530 -27121.5326 310.1768 109.7272 147.6207 310703.6022 -13.8279 -13.5986 PRESSURE: 41353000 -57.7175 -136.577 -83.233 -136.577 329.777 -447.954 -83.233 -447.954 171.818 GPRESSURE: 41353000 -0.850111 -105.335 -121.5 -52.5908 232.681 -358.995 115.455 -342.676 301.487 PRESSAVG: 41353000 81.2141 -0.0673323 78.5568 -0.0673323 -78.076 -14.3032 78.5568 -14.3032 -5.12011 GPRESSAVG: 41353000 82.5327 -0.0228209 78.2248 -0.165975 -79.5103 -15.1762 77.4458 -14.41 -4.07296 TIMING: 41353000 CPU: 3668.02, 0.00851034/step Wall: 3668.02, 0.00851034/step, 20.4414 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41353000 1845.7173 10481.7355 6820.3648 83.1871 -67598.2891 -726.6253 0.0000 0.0000 21773.0969 -27320.8128 307.6866 -49093.9097 -27147.7186 310.2338 147.9591 177.7725 311813.5032 -0.6606 -0.3502 PRESSURE: 41353500 270.853 763.031 -145.085 763.031 485.472 -102.183 -145.085 -102.183 92.4027 GPRESSURE: 41353500 361.616 749.015 -149.306 622.696 397.07 -181.671 -368.878 -268.686 237.32 PRESSAVG: 41353500 101.497 7.62976 47.6295 7.62976 -58.0178 -30.9404 47.6295 -30.9404 17.6445 GPRESSAVG: 41353500 99.8509 6.43631 46.8635 6.95157 -56.2024 -30.0714 45.8085 -31.7233 19.5946 TIMING: 41353500 CPU: 3672.32, 0.00859709/step Wall: 3672.32, 0.00859709/step, 20.6485 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41353500 1921.4092 10355.4092 6882.2720 91.6242 -67850.0875 -552.4262 0.0000 0.0000 22006.2838 -27145.5152 310.9819 -49151.7990 -26963.5621 310.5170 282.9093 332.0020 311467.5240 20.3745 21.0810 LDB: ============= START OF LOAD BALANCING ============== 3677.96 LDB: ============== END OF LOAD BALANCING =============== 3677.96 LDB: =============== DONE WITH MIGRATION ================ 3677.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3678.3 LDB: Largest compute 130 load 0.038607 is 13.0% of average load 0.296534 LDB: Average compute 0.010166 is 3.4% of average load 0.296534 LDB: TIME 3678.31 LOAD: AVG 0.296534 MAX 0.327205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3678.31 LOAD: AVG 0.296534 MAX 0.327205 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3678.31 LOAD: AVG 0.296534 MAX 0.312524 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3678.32 LDB: =============== DONE WITH MIGRATION ================ 3678.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41354000 200.047 -339.696 -84.8074 -339.696 -326.043 -173.762 -84.8074 -173.762 -372.824 GPRESSURE: 41354000 48.74 -343.125 89.8461 -409.489 -181.895 -174.575 -186.31 -41.1974 -391.218 PRESSAVG: 41354000 2.31708 -41.9386 -19.9185 -41.9386 -50.5358 14.4427 -19.9185 14.4427 -18.1293 GPRESSAVG: 41354000 2.6914 -42.402 -19.3108 -40.242 -50.0487 13.2094 -17.0195 15.2597 -19.8299 TIMING: 41354000 CPU: 3676.59, 0.00854222/step Wall: 3676.59, 0.00854222/step, 20.5156 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41354000 1883.2092 10338.4267 6836.7106 78.2734 -67434.3467 -799.1510 0.0000 0.0000 21819.0379 -27277.8399 308.3358 -49096.8778 -27105.8816 310.2634 -166.2734 -174.7907 312609.3991 -22.1160 -22.3957 PRESSURE: 41354500 418.388 -164.275 -154.103 -164.275 43.8323 -190.861 -154.103 -190.861 323.346 GPRESSURE: 41354500 408.917 -117.527 -200.013 -172.31 113.447 57.5428 -48.607 -286.345 290.438 PRESSAVG: 41354500 15.294 -21.0952 23.6761 -21.0952 -78.32 -62.3538 23.6761 -62.3538 -24.91 GPRESSAVG: 41354500 13.1945 -22.5583 24.4378 -20.249 -78.153 -59.604 22.8588 -61.817 -24.7098 TIMING: 41354500 CPU: 3680.86, 0.00855438/step Wall: 3680.86, 0.00855438/step, 20.5436 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41354500 1894.4040 10366.2039 6821.4259 96.5858 -67918.5067 -436.3152 0.0000 0.0000 22190.5528 -26985.6494 313.5859 -49176.2023 -26818.0210 311.0307 261.8556 270.9339 311074.0425 -29.3120 -29.8895 WRITING COORDINATES TO DCD FILE AT STEP 41355000 WRITING COORDINATES TO RESTART FILE AT STEP 41355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41355000 256.548 -52.9794 -77.2407 -52.9794 307.025 184.614 -77.2407 184.614 -243.981 GPRESSURE: 41355000 369.871 -19.5647 -81.9345 67.2992 258.713 178.832 167.725 -33.8399 -241.111 PRESSAVG: 41355000 -23.7002 -10.3288 18.0099 -10.3288 6.54876 -5.3027 18.0099 -5.3027 -12.2277 GPRESSAVG: 41355000 -25.1547 -9.31972 18.004 -9.87581 7.86369 -7.56895 16.7293 -4.02803 -10.6778 TIMING: 41355000 CPU: 3685.32, 0.00890896/step Wall: 3685.32, 0.00890896/step, 21.3939 hours remaining, 3778.609375 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: 41355000 1857.1850 10353.6549 6832.5281 86.8416 -67955.6179 -509.3250 0.0000 0.0000 22135.2955 -27199.4377 312.8050 -49334.7332 -27028.5329 311.3645 106.5308 129.1576 310082.5422 -9.7930 -9.3229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41355000 PRESSURE: 41355500 154.739 -143.577 -126.634 -143.577 13.7152 5.31041 -126.634 5.31041 462.35 GPRESSURE: 41355500 154.998 -201.379 -223.988 -179.29 49.7694 -142.131 -126.882 22.1108 481.318 PRESSAVG: 41355500 1.45505 -25.0697 -12.5547 -25.0697 -8.26696 -5.23288 -12.5547 -5.23288 10.0312 GPRESSAVG: 41355500 2.1044 -25.4653 -11.9838 -24.8844 -10.1534 -6.54868 -10.8935 -5.46972 11.5345 TIMING: 41355500 CPU: 3689.64, 0.00863508/step Wall: 3689.64, 0.00863508/step, 20.735 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41355500 1872.1565 10281.9044 6877.4689 95.4176 -67964.7338 -481.3470 0.0000 0.0000 21897.3916 -27421.7418 309.4431 -49319.1334 -27239.1414 309.5862 210.2682 228.6951 311223.3473 1.0731 1.1618 LDB: ============= START OF LOAD BALANCING ============== 3691.87 LDB: ============== END OF LOAD BALANCING =============== 3691.87 LDB: =============== DONE WITH MIGRATION ================ 3691.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3692.22 LDB: Largest compute 952 load 0.038470 is 13.0% of average load 0.296936 LDB: Average compute 0.010159 is 3.4% of average load 0.296936 LDB: TIME 3692.22 LOAD: AVG 0.296936 MAX 0.323617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3692.22 LOAD: AVG 0.296936 MAX 0.323617 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3692.23 LOAD: AVG 0.296936 MAX 0.313203 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3692.23 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3692.23 PRESSURE: 41356000 -66.574 28.1059 -43.5865 28.1059 456.04 277.953 -43.5865 277.953 378.888 GPRESSURE: 41356000 133.37 21.6452 -150.179 93.9097 216.314 370.721 -142.292 310.034 482.48 PRESSAVG: 41356000 25.1446 -13.451 61.284 -13.451 -48.7644 16.2907 61.284 16.2907 7.2452 GPRESSAVG: 41356000 24.6677 -12.7176 60.7177 -12.1669 -49.4164 18.1251 64.8396 16.007 8.06298 TIMING: 41356000 CPU: 3693.85, 0.00843566/step Wall: 3693.85, 0.00843565/step, 20.2549 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41356000 1894.0570 10403.1479 6922.6095 77.8490 -67601.7329 -540.9108 0.0000 0.0000 21995.9533 -26849.0269 310.8359 -48844.9802 -26686.3402 310.4262 256.1181 277.3880 310722.5821 -5.4582 -5.5619 PRESSURE: 41356500 205.717 -346.426 137.221 -346.426 86.9997 -221.584 137.221 -221.584 354.516 GPRESSURE: 41356500 194.563 -74.4566 -112.153 -345.162 229.074 -183.465 113.783 -284.029 288.69 PRESSAVG: 41356500 -2.13739 41.0038 19.2903 41.0038 22.0238 65.8183 19.2903 65.8183 6.06122 GPRESSAVG: 41356500 -2.29821 42.0206 23.7551 40.9785 23.812 64.5051 14.8529 63.17 5.61523 TIMING: 41356500 CPU: 3698.09, 0.00846799/step Wall: 3698.09, 0.00846799/step, 20.3314 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41356500 1804.6164 10359.2697 6876.8802 79.5284 -67618.9775 -580.8537 0.0000 0.0000 22118.1184 -26961.4183 312.5623 -49079.5366 -26786.4332 311.9751 215.7444 237.4427 310104.2475 8.6492 9.0430 PRESSURE: 41357000 -402.93 126.683 -6.89376 126.683 377.887 -34.9741 -6.89376 -34.9741 16.3919 GPRESSURE: 41357000 -271.671 -19.4461 34.1008 -43.5429 386.001 -118.551 -129.943 -18.6602 -8.73722 PRESSAVG: 41357000 -22.1454 -46.0951 47.9393 -46.0951 -0.298598 34.784 47.9393 34.784 17.4529 GPRESSAVG: 41357000 -21.4893 -47.5678 47.8333 -47.6722 -1.61014 36.2467 49.8862 35.1159 16.0276 TIMING: 41357000 CPU: 3702.34, 0.00850955/step Wall: 3702.34, 0.00850955/step, 20.43 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41357000 1876.6939 10491.4989 6857.7248 76.9881 -67552.2339 -787.3938 0.0000 0.0000 21886.9264 -27149.7956 309.2952 -49036.7220 -26983.6482 312.4655 -2.8839 35.1976 310819.5625 -1.6637 -2.3573 LDB: ============= START OF LOAD BALANCING ============== 3705.44 LDB: ============== END OF LOAD BALANCING =============== 3705.44 LDB: =============== DONE WITH MIGRATION ================ 3705.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3705.78 LDB: Largest compute 3190 load 0.039972 is 13.4% of average load 0.297435 LDB: Average compute 0.010227 is 3.4% of average load 0.297435 LDB: TIME 3705.78 LOAD: AVG 0.297435 MAX 0.321815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3705.79 LOAD: AVG 0.297435 MAX 0.321815 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3705.79 LOAD: AVG 0.297435 MAX 0.313673 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3705.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3705.79 PRESSURE: 41357500 -225.641 101.006 -89.265 101.006 137.945 625.266 -89.265 625.266 204.043 GPRESSURE: 41357500 -352.329 226.212 -129.624 188.56 287.283 563.805 -286.486 477.619 194.667 PRESSAVG: 41357500 -20.0566 -1.65169 44.8911 -1.65169 7.28083 47.2096 44.8911 47.2096 2.38976 GPRESSAVG: 41357500 -21.7142 0.484743 47.0933 -0.000157714 6.30382 47.9147 45.9355 45.7241 3.25159 TIMING: 41357500 CPU: 3706.66, 0.00863475/step Wall: 3706.66, 0.00863475/step, 20.7294 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41357500 1872.6218 10413.1462 6863.0152 96.6295 -67619.4299 -644.3296 0.0000 0.0000 22205.9135 -26812.4332 313.8030 -49018.3467 -26648.3120 311.6807 38.7822 43.2073 311631.8177 -3.4620 -4.0529 PRESSURE: 41358000 19.885 -188.163 -86.3322 -188.163 276.88 -8.72634 -86.3322 -8.72634 347.589 GPRESSURE: 41358000 24.1019 -225.912 -55.3791 -125.876 338.131 -20.2013 -4.42859 -159.355 304.738 PRESSAVG: 41358000 2.87008 -22.1596 22.5374 -22.1596 32.8289 66.1884 22.5374 66.1884 -9.55021 GPRESSAVG: 41358000 1.27993 -21.2594 21.5921 -24.0508 32.2566 64.6092 22.1466 67.899 -9.26843 TIMING: 41358000 CPU: 3710.95, 0.008582/step Wall: 3710.95, 0.008582/step, 20.6016 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41358000 1793.7382 10387.3609 6918.9621 78.6102 -67259.2061 -763.8799 0.0000 0.0000 22024.4579 -26819.9567 311.2387 -48844.4146 -26639.5952 312.4050 214.7847 222.3239 311075.9700 8.7163 8.0894 PRESSURE: 41358500 -176.169 -15.6727 225.57 -15.6727 -444.229 26.8816 225.57 26.8816 -515.136 GPRESSURE: 41358500 -72.5072 -76.8067 290.373 -15.3275 -538.054 -108.965 -108.121 10.8779 -500.46 PRESSAVG: 41358500 21.892 -20.5577 91.475 -20.5577 52.6541 54.6144 91.475 54.6144 -6.14876 GPRESSAVG: 41358500 22.8188 -22.4651 91.3611 -20.7306 51.5711 52.878 92.7369 54.3943 -6.31402 TIMING: 41358500 CPU: 3715.26, 0.00861126/step Wall: 3715.26, 0.00861126/step, 20.6706 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41358500 1888.8212 10438.8927 6843.7981 82.3446 -67564.0834 -811.7061 0.0000 0.0000 21832.9776 -27288.9554 308.5328 -49121.9330 -27121.2713 310.8252 -378.5112 -370.3405 311254.1679 22.7991 22.6920 LDB: ============= START OF LOAD BALANCING ============== 3719.23 LDB: ============== END OF LOAD BALANCING =============== 3719.23 LDB: =============== DONE WITH MIGRATION ================ 3719.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3719.56 LDB: Largest compute 952 load 0.039371 is 13.3% of average load 0.296299 LDB: Average compute 0.010186 is 3.4% of average load 0.296299 LDB: TIME 3719.57 LOAD: AVG 0.296299 MAX 0.319076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3719.57 LOAD: AVG 0.296299 MAX 0.319076 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3719.57 LOAD: AVG 0.296299 MAX 0.311788 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3719.57 LDB: =============== DONE WITH MIGRATION ================ 3719.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41359000 -1090.57 214.681 -433.09 214.681 213.422 448.537 -433.09 448.537 -363.379 GPRESSURE: 41359000 -955.295 133.176 -399.183 322.464 248.444 548.106 -350.099 264.524 -494.056 PRESSAVG: 41359000 -8.33468 -31.4187 19.4123 -31.4187 -32.0802 -18.3734 19.4123 -18.3734 -0.805003 GPRESSAVG: 41359000 -10.1226 -30.4281 20.1405 -30.0775 -30.6696 -19.6215 19.295 -17.9795 0.0702483 TIMING: 41359000 CPU: 3719.53, 0.00854948/step Wall: 3719.53, 0.00854948/step, 20.5211 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41359000 1887.7840 10249.1396 6813.4884 104.1987 -67910.2434 -547.8450 0.0000 0.0000 21796.2925 -27607.1852 308.0144 -49403.4777 -27441.4899 309.6428 -413.5097 -400.3022 310450.8446 -13.7399 -13.5740 PRESSURE: 41359500 83.8232 195.997 -8.68079 195.997 590.162 -147.006 -8.68079 -147.006 232.243 GPRESSURE: 41359500 138.54 212.366 -36.8727 76.8874 547.646 0.252571 96.0656 25.1871 274.817 PRESSAVG: 41359500 -18.016 12.616 41.9918 12.616 25.2383 7.15121 41.9918 7.15121 16.5263 GPRESSAVG: 41359500 -17.4967 12.654 41.0738 10.8224 25.1224 5.63186 42.4347 7.33404 18.2936 TIMING: 41359500 CPU: 3723.85, 0.00864348/step Wall: 3723.85, 0.00864348/step, 20.7456 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41359500 1878.8504 10337.0213 6779.7664 75.9170 -67578.6527 -667.5482 0.0000 0.0000 22025.1351 -27149.5106 311.2483 -49174.6457 -26972.1790 309.4011 302.0761 320.3344 310750.3646 7.9162 8.6398 WRITING COORDINATES TO DCD FILE AT STEP 41360000 WRITING COORDINATES TO RESTART FILE AT STEP 41360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41360000 415.682 405.852 7.7267 405.852 367.58 -191.783 7.7267 -191.783 -43.3494 GPRESSURE: 41360000 328.123 245.106 -23.0405 413.07 295.035 -175.914 25.2787 -73.8797 103.2 PRESSAVG: 41360000 13.7728 2.52682 44.6073 2.52682 -75.2698 18.3028 44.6073 18.3028 24.9461 GPRESSAVG: 41360000 13.3432 1.91449 44.8611 2.87978 -73.9115 18.7311 45.9346 17.1907 25.1107 TIMING: 41360000 CPU: 3728.19, 0.00866423/step Wall: 3728.19, 0.00866423/step, 20.7941 hours remaining, 3778.609375 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: 41360000 1841.4632 10312.1673 6806.1223 74.0263 -67881.5988 -522.4142 0.0000 0.0000 21877.7199 -27492.5140 309.1651 -49370.2339 -27318.6095 310.0731 246.6374 242.1194 311033.6784 -12.1836 -11.8192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41360000 LDB: ============= START OF LOAD BALANCING ============== 3732.99 LDB: ============== END OF LOAD BALANCING =============== 3732.99 LDB: =============== DONE WITH MIGRATION ================ 3732.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3733.34 LDB: Largest compute 952 load 0.039773 is 13.3% of average load 0.298695 LDB: Average compute 0.010230 is 3.4% of average load 0.298695 LDB: TIME 3733.34 LOAD: AVG 0.298695 MAX 0.325547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3733.34 LOAD: AVG 0.298695 MAX 0.325547 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3733.34 LOAD: AVG 0.298695 MAX 0.315029 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3733.35 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3733.35 PRESSURE: 41360500 -33.47 225.748 -352.408 225.748 224.617 126.384 -352.408 126.384 -400.392 GPRESSURE: 41360500 -0.504777 134.183 -286.073 332.439 152.034 238.171 -196.167 -44.2369 -291.568 PRESSAVG: 41360500 -7.22243 -61.2691 119.06 -61.2691 24.9174 -39.6973 119.06 -39.6973 11.9596 GPRESSAVG: 41360500 -5.28843 -61.1629 117.212 -59.8088 22.6097 -39.7542 116.668 -40.7685 10.9798 TIMING: 41360500 CPU: 3732.49, 0.00861588/step Wall: 3732.49, 0.00861588/step, 20.6769 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41360500 1868.9309 10283.8917 6886.0493 87.2115 -67879.6114 -481.1651 0.0000 0.0000 21943.6898 -27291.0033 310.0974 -49234.6931 -27111.4630 309.5874 -69.7483 -46.6794 311352.0177 9.8849 9.4337 PRESSURE: 41361000 -386.381 102.475 265.712 102.475 -219.358 -11.5022 265.712 -11.5022 246.387 GPRESSURE: 41361000 -279.115 238.173 152.002 20.8247 -241.399 38.8286 176.003 -201.238 297.211 PRESSAVG: 41361000 41.3676 20.1089 -1.60735 20.1089 -31.2945 2.4035 -1.60735 2.4035 5.63494 GPRESSAVG: 41361000 40.7476 19.9695 -2.24558 22.0256 -28.8851 0.385299 0.567028 2.23111 5.22374 TIMING: 41361000 CPU: 3736.77, 0.00854813/step Wall: 3736.77, 0.00854813/step, 20.5131 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41361000 1864.3304 10444.0403 6874.5799 81.4096 -68055.6793 -397.1052 0.0000 0.0000 22008.2365 -27180.1879 311.0095 -49188.4244 -27013.5767 309.5320 -119.7841 -74.4343 311322.8400 5.2360 5.6954 PRESSURE: 41361500 -126.656 47.2344 -9.08217 47.2344 -188.642 57.7122 -9.08217 57.7122 27.9474 GPRESSURE: 41361500 6.6919 128.867 29.5101 -56.2074 -129.528 -185.87 -46.1042 140.901 -118.007 PRESSAVG: 41361500 -13.0309 -27.0675 17.8156 -27.0675 -43.8467 -21.4103 17.8156 -21.4103 -34.8304 GPRESSAVG: 41361500 -10.6659 -25.3636 17.844 -28.1204 -43.6476 -19.902 18.4118 -17.6338 -35.0617 TIMING: 41361500 CPU: 3741.01, 0.00849084/step Wall: 3741.01, 0.00849084/step, 20.3745 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41361500 1840.7345 10375.5786 6897.7254 71.1748 -67523.7791 -646.0515 0.0000 0.0000 22023.4507 -26961.1666 311.2245 -48984.6173 -26793.9123 311.1087 -95.7836 -80.2810 311992.6887 -30.5693 -29.7917 LDB: ============= START OF LOAD BALANCING ============== 3746.66 LDB: ============== END OF LOAD BALANCING =============== 3746.66 LDB: =============== DONE WITH MIGRATION ================ 3746.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3747 LDB: Largest compute 952 load 0.039712 is 13.4% of average load 0.296500 LDB: Average compute 0.010199 is 3.4% of average load 0.296500 LDB: TIME 3747.01 LOAD: AVG 0.2965 MAX 0.320523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3747.01 LOAD: AVG 0.2965 MAX 0.320523 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3747.01 LOAD: AVG 0.2965 MAX 0.312009 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3747.01 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3747.01 PRESSURE: 41362000 0.0718169 -9.52188 415.941 -9.52188 695.309 -13.1011 415.941 -13.1011 623.853 GPRESSURE: 41362000 88.9758 5.7241 336.617 -93.7686 655.799 124.115 317.606 -61.1607 629.089 PRESSAVG: 41362000 -2.69501 30.4777 126.415 30.4777 -37.2807 17.3489 126.415 17.3489 -6.38997 GPRESSAVG: 41362000 -2.34853 30.965 125.089 31.399 -36.2631 17.4937 124.989 15.4414 -6.29794 TIMING: 41362000 CPU: 3745.3, 0.00857602/step Wall: 3745.3, 0.00857602/step, 20.5777 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41362000 1922.6832 10377.7141 6838.4874 83.5676 -67898.2589 -373.1781 0.0000 0.0000 21844.4385 -27204.5462 308.6948 -49048.9847 -27046.8068 311.2401 439.7444 457.9544 310224.1488 -15.4552 -14.9698 PRESSURE: 41362500 -409.27 352.693 -191.611 352.693 286.796 283.125 -191.611 283.125 454.083 GPRESSURE: 41362500 -112.458 283.64 -223.978 393.907 204.049 368.501 -129.249 183.807 286.374 PRESSAVG: 41362500 50.1579 35.4405 50.3727 35.4405 -12.4603 56.22 50.3727 56.22 -9.45434 GPRESSAVG: 41362500 51.6407 34.6745 50.9511 35.6934 -10.7132 56.195 49.7407 56.9028 -12.0032 TIMING: 41362500 CPU: 3749.61, 0.00862159/step Wall: 3749.61, 0.00862159/step, 20.6858 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41362500 1836.5454 10379.7493 6892.6243 90.7080 -67751.9756 -583.4651 0.0000 0.0000 22106.6016 -27029.2120 312.3995 -49135.8136 -26860.9100 311.4198 110.5361 125.9883 311104.3464 9.4144 9.6414 PRESSURE: 41363000 -707.854 113.133 -45.3968 113.133 325.143 297.284 -45.3968 297.284 -499.537 GPRESSURE: 41363000 -590.822 51.3255 -67.856 -175.699 154.648 482.793 -53.3631 79.756 -349.254 PRESSAVG: 41363000 52.9524 -59.1015 -1.72567 -59.1015 -49.1319 34.4517 -1.72567 34.4517 -5.27499 GPRESSAVG: 41363000 53.1005 -58.956 -0.36496 -59.4787 -50.2707 35.2731 -0.958323 32.8288 -3.97647 TIMING: 41363000 CPU: 3753.9, 0.00857263/step Wall: 3753.9, 0.00857263/step, 20.5672 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41363000 1838.3849 10245.3414 6893.1522 71.0721 -67886.9298 -492.7495 0.0000 0.0000 22040.9242 -27290.8045 311.4714 -49331.7287 -27114.3304 310.4221 -294.0828 -261.8092 311365.4724 -0.4848 -0.3822 PRESSURE: 41363500 315.883 -192.597 -50.5799 -192.597 -492.249 -121.945 -50.5799 -121.945 -23.1848 GPRESSURE: 41363500 366.945 -122.781 -62.9531 -185.186 -382.301 -93.4944 -91.2914 -109.149 -134.456 PRESSAVG: 41363500 19.5154 -42.1496 8.04876 -42.1496 -42.5513 -50.4989 8.04876 -50.4989 -4.11791 GPRESSAVG: 41363500 18.8576 -43.1601 8.62017 -42.2202 -43.323 -49.0613 8.68217 -48.8476 -3.73946 TIMING: 41363500 CPU: 3758.2, 0.00859848/step Wall: 3758.2, 0.00859848/step, 20.628 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41363500 1842.9437 10274.6721 6899.3640 71.3160 -67660.5820 -562.2272 0.0000 0.0000 21908.8843 -27225.6290 309.6055 -49134.5133 -27056.2788 309.5548 -66.5168 -49.9372 311746.3375 -9.0513 -9.4016 LDB: ============= START OF LOAD BALANCING ============== 3760.43 LDB: ============== END OF LOAD BALANCING =============== 3760.43 LDB: =============== DONE WITH MIGRATION ================ 3760.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3760.78 LDB: Largest compute 132 load 0.039369 is 13.2% of average load 0.298739 LDB: Average compute 0.010199 is 3.4% of average load 0.298739 LDB: TIME 3760.78 LOAD: AVG 0.298739 MAX 0.322704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3760.79 LOAD: AVG 0.298739 MAX 0.322704 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3760.79 LOAD: AVG 0.298739 MAX 0.315005 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3760.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3760.79 PRESSURE: 41364000 -38.9837 108.865 -56.839 108.865 -210.511 -309.252 -56.839 -309.252 -327.652 GPRESSURE: 41364000 101.86 327.368 80.5615 143.457 -223.682 -211.369 81.562 -101.747 -435.599 PRESSAVG: 41364000 28.2077 2.71135 -15.2277 2.71135 -62.5957 47.6536 -15.2277 47.6536 6.08224 GPRESSAVG: 41364000 29.1547 4.18407 -13.7452 2.36554 -65.4057 50.0362 -15.7435 47.4439 6.3344 TIMING: 41364000 CPU: 3762.51, 0.00861686/step Wall: 3762.51, 0.00861686/step, 20.6709 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41364000 1873.3724 10350.0926 6895.9729 88.0407 -67495.7363 -784.5887 0.0000 0.0000 21929.5762 -27143.2702 309.8979 -49072.8463 -26974.3015 309.9222 -192.3823 -185.8070 311417.8981 -9.4352 -9.9722 PRESSURE: 41364500 167.673 218.285 27.6015 218.285 234.908 -303.862 27.6015 -303.862 -68.3974 GPRESSURE: 41364500 67.9693 -56.8102 219.047 77.4322 336.322 -168.636 13.8308 -119.35 45.6796 PRESSAVG: 41364500 45.3838 -27.5363 -15.7239 -27.5363 -34.366 -31.5993 -15.7239 -31.5993 16.92 GPRESSAVG: 41364500 44.5174 -28.5792 -16.0325 -26.7598 -34.5868 -34.0027 -14.7675 -30.91 18.7456 TIMING: 41364500 CPU: 3766.79, 0.00857529/step Wall: 3766.79, 0.00857529/step, 20.57 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41364500 1921.0072 10402.6358 6885.1924 83.8949 -67674.7072 -627.5270 0.0000 0.0000 21944.4359 -27065.0680 310.1079 -49009.5039 -26895.8170 310.9055 111.3943 149.9902 311225.2626 9.3126 9.5587 WRITING COORDINATES TO DCD FILE AT STEP 41365000 WRITING COORDINATES TO RESTART FILE AT STEP 41365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41365000 555.865 440.614 -306.558 440.614 428.977 278.966 -306.558 278.966 877.41 GPRESSURE: 41365000 479.299 547.898 -21.6224 518.442 575.019 320.624 -190.38 173.476 890.096 PRESSAVG: 41365000 75.8193 14.3095 -0.657241 14.3095 -63.262 29.785 -0.657241 29.785 10.6503 GPRESSAVG: 41365000 76.3817 13.7942 -0.602297 13.2214 -61.7181 31.6375 0.469999 27.7567 9.25741 TIMING: 41365000 CPU: 3771.12, 0.00865046/step Wall: 3771.12, 0.00865046/step, 20.7491 hours remaining, 3778.609375 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: 41365000 1910.6347 10202.3475 6951.1584 82.6793 -67612.2757 -604.7921 0.0000 0.0000 21836.4028 -27233.8450 308.5812 -49070.2478 -27062.5938 310.3247 620.7508 648.1379 311139.7406 7.7359 7.9737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41365000 LDB: ============= START OF LOAD BALANCING ============== 3774.21 LDB: ============== END OF LOAD BALANCING =============== 3774.21 LDB: =============== DONE WITH MIGRATION ================ 3774.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3774.55 LDB: Largest compute 2945 load 0.039202 is 13.2% of average load 0.296671 LDB: Average compute 0.010157 is 3.4% of average load 0.296671 LDB: TIME 3774.56 LOAD: AVG 0.296671 MAX 0.323829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3774.56 LOAD: AVG 0.296671 MAX 0.323829 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3774.56 LOAD: AVG 0.296671 MAX 0.31286 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3774.56 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3774.57 PRESSURE: 41365500 -91.7488 -257.823 89.9273 -257.823 -606.288 382.564 89.9273 382.564 387.72 GPRESSURE: 41365500 -27.9705 -145.822 -83.3017 -141.51 -689.177 323.318 56.3204 289.606 412.033 PRESSAVG: 41365500 63.0477 40.1593 -38.1717 40.1593 -74.8387 25.4574 -38.1717 25.4574 -25.2614 GPRESSAVG: 41365500 63.0185 40.5514 -38.2565 39.8422 -74.1485 22.3288 -37.814 23.7118 -24.1459 TIMING: 41365500 CPU: 3775.42, 0.00859485/step Wall: 3775.42, 0.00859485/step, 20.6145 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41365500 1874.4634 10364.0351 6846.1619 79.9732 -67465.5015 -798.6513 0.0000 0.0000 21942.0591 -27157.4601 310.0743 -49099.5192 -26982.2177 309.1124 -103.4389 -101.7049 311683.1308 -12.3508 -11.7586 PRESSURE: 41366000 -302.517 198.139 -278.198 198.139 -254.834 -142.717 -278.198 -142.717 230.759 GPRESSURE: 41366000 -372.285 274.627 -337.532 176.071 -83.9201 -221.6 -290.341 -108.883 172.665 PRESSAVG: 41366000 29.4899 -24.7328 33.0498 -24.7328 -95.6185 -43.7945 33.0498 -43.7945 -2.55179 GPRESSAVG: 41366000 29.7738 -26.4002 33.4624 -25.2047 -95.8242 -43.07 35.467 -44.4845 -4.31062 TIMING: 41366000 CPU: 3779.67, 0.00851456/step Wall: 3779.67, 0.00851456/step, 20.4207 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41366000 1810.5946 10297.0554 6875.0119 82.0390 -67742.9354 -601.2147 0.0000 0.0000 22103.8615 -27175.5876 312.3608 -49279.4491 -26999.7287 310.8496 -108.8641 -94.5134 311326.1914 -22.8935 -23.4537 PRESSURE: 41366500 -130.301 -292.297 47.9133 -292.297 -434.434 174.909 47.9133 174.909 539.977 GPRESSURE: 41366500 -119.587 -161.177 0.931619 -295.089 -344.434 145.544 106.779 261.336 480.334 PRESSAVG: 41366500 48.2604 -72.7531 2.06143 -72.7531 -92.5157 -48.2245 2.06143 -48.2245 2.36098 GPRESSAVG: 41366500 48.581 -73.0613 2.56834 -72.7572 -93.4725 -48.5083 0.556651 -48.5799 2.79308 TIMING: 41366500 CPU: 3783.95, 0.00855614/step Wall: 3783.95, 0.00855614/step, 20.5193 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41366500 1864.0892 10364.7864 6887.3157 86.7818 -67445.7938 -728.1443 0.0000 0.0000 21803.8973 -27167.0677 308.1219 -48970.9651 -26992.4214 310.9103 -8.2529 5.4380 313185.9042 -13.9648 -14.0328 LDB: ============= START OF LOAD BALANCING ============== 3787.9 LDB: ============== END OF LOAD BALANCING =============== 3787.9 LDB: =============== DONE WITH MIGRATION ================ 3787.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3788.26 LDB: Largest compute 952 load 0.042958 is 14.1% of average load 0.304134 LDB: Average compute 0.010181 is 3.3% of average load 0.304134 LDB: TIME 3788.26 LOAD: AVG 0.304134 MAX 0.336282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3788.26 LOAD: AVG 0.304134 MAX 0.336282 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3788.27 LOAD: AVG 0.304134 MAX 0.320595 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3788.27 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3788.28 PRESSURE: 41367000 127.401 -63.2294 260.632 -63.2294 -161.414 -26.6564 260.632 -26.6564 -232.061 GPRESSURE: 41367000 136.314 -100.286 295.443 -77.1433 -204.162 -30.9285 132.144 -207.049 -161.223 PRESSAVG: 41367000 64.8285 -10.8234 -16.0823 -10.8234 -50.3574 31.0511 -16.0823 31.0511 -2.59325 GPRESSAVG: 41367000 64.2634 -12.2714 -15.5799 -9.68612 -50.2413 32.4263 -13.9653 33.0943 -3.34436 TIMING: 41367000 CPU: 3788.25, 0.00859892/step Wall: 3788.25, 0.00859892/step, 20.6207 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41367000 1879.8351 10391.6321 6887.0841 93.9691 -67717.1482 -710.1959 0.0000 0.0000 22273.8810 -26900.9428 314.7635 -49174.8238 -26712.1565 311.1417 -88.6915 -76.3569 311703.2181 3.9593 3.5592 PRESSURE: 41367500 -182.101 -321.715 43.6575 -321.715 77.8332 -132.625 43.6575 -132.625 433.638 GPRESSURE: 41367500 -138.918 -188.98 -16.2689 -187.204 302.261 -75.9682 48.8447 -156.509 180.356 PRESSAVG: 41367500 -19.3603 -68.5959 51.8205 -68.5959 -36.3516 1.93628 51.8205 1.93628 4.41784 GPRESSAVG: 41367500 -19.926 -67.4613 51.7647 -68.9921 -36.6996 1.77189 51.7961 3.32813 4.32848 TIMING: 41367500 CPU: 3792.56, 0.00861194/step Wall: 3792.56, 0.00861194/step, 20.6507 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41367500 1910.8243 10249.6678 6868.5127 83.7895 -67497.6049 -642.4021 0.0000 0.0000 21888.3445 -27138.8682 309.3152 -49027.2126 -26966.2763 311.2393 109.7899 114.5663 312172.2470 -17.0980 -17.4324 PRESSURE: 41368000 181.535 203.549 -247.285 203.549 -29.116 -341.027 -247.285 -341.027 313.17 GPRESSURE: 41368000 132.911 100.817 -185.763 168.569 114.024 -308.318 -255.079 -417.588 295.236 PRESSAVG: 41368000 49.2923 -15.941 32.7194 -15.941 -39.7781 -10.1729 32.7194 -10.1729 -9.94811 GPRESSAVG: 41368000 50.261 -15.8343 33.7612 -14.9374 -41.1117 -8.8808 29.8628 -9.21873 -11.0624 TIMING: 41368000 CPU: 3796.82, 0.00852375/step Wall: 3796.82, 0.00852375/step, 20.4381 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41368000 1917.2600 10227.8167 6888.8374 85.2988 -67854.7399 -456.5751 0.0000 0.0000 21915.4238 -27276.6784 309.6979 -49192.1022 -27103.1232 309.4941 155.1963 180.7236 311813.5528 -0.1446 -0.6377 LDB: ============= START OF LOAD BALANCING ============== 3801.62 LDB: ============== END OF LOAD BALANCING =============== 3801.62 LDB: =============== DONE WITH MIGRATION ================ 3801.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3801.96 LDB: Largest compute 2936 load 0.037750 is 12.8% of average load 0.295651 LDB: Average compute 0.010167 is 3.4% of average load 0.295651 LDB: TIME 3801.97 LOAD: AVG 0.295651 MAX 0.334664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3801.97 LOAD: AVG 0.295651 MAX 0.334664 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3801.97 LOAD: AVG 0.295651 MAX 0.31171 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3801.97 LDB: =============== DONE WITH MIGRATION ================ 3801.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41368500 -362.427 110.629 64.0739 110.629 -480.604 -208.986 64.0739 -208.986 -450.309 GPRESSURE: 41368500 -243.244 67.3529 138.389 8.87179 -590.422 -321.038 261.942 -166.871 -407.705 PRESSAVG: 41368500 68.0149 2.83816 26.4091 2.83816 -51.8212 -16.9879 26.4091 -16.9879 5.51708 GPRESSAVG: 41368500 66.8325 2.47441 25.786 2.47346 -52.3184 -17.7377 26.4324 -16.3833 6.21847 TIMING: 41368500 CPU: 3801.11, 0.00859082/step Wall: 3801.11, 0.00859082/step, 20.5977 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41368500 1868.1808 10274.8447 6882.4152 90.4906 -67669.6419 -727.0926 0.0000 0.0000 21784.7394 -27496.0637 307.8512 -49280.8031 -27323.1331 309.2909 -431.1134 -413.7904 312608.2026 7.2369 6.9109 PRESSURE: 41369000 203.762 -9.54274 -88.7301 -9.54274 -330.286 -194.989 -88.7301 -194.989 422.239 GPRESSURE: 41369000 61.5563 -168.979 -39.868 122.862 -106.705 -32.0876 61.0927 -200.664 449.36 PRESSAVG: 41369000 62.214 -10.5891 -25.2116 -10.5891 -70.951 -1.18663 -25.2116 -1.18663 -6.16421 GPRESSAVG: 41369000 62.876 -11.0133 -26.5049 -10.548 -69.4375 -0.117929 -26.1062 -0.0268367 -4.88669 TIMING: 41369000 CPU: 3805.34, 0.00845526/step Wall: 3805.34, 0.00845526/step, 20.2715 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41369000 1868.1974 10138.7192 6832.0333 80.3675 -67943.3215 -561.9675 0.0000 0.0000 22077.3483 -27508.6233 311.9862 -49585.9716 -27339.2737 308.8481 98.5718 134.7369 310549.6643 -4.9671 -3.8161 PRESSURE: 41369500 -144.456 46.9217 -146.305 46.9217 -241.16 277.105 -146.305 277.105 -149.777 GPRESSURE: 41369500 -190.329 163.449 -202.834 -46.9469 -72.1879 195.126 -180.056 87.5766 -232.556 PRESSAVG: 41369500 50.1827 26.2831 34.4339 26.2831 -87.8909 -35.3954 34.4339 -35.3954 31.6854 GPRESSAVG: 41369500 50.3969 26.9208 35.7853 27.0146 -88.5427 -36.6772 36.2381 -35.0908 31.8229 TIMING: 41369500 CPU: 3809.6, 0.00850757/step Wall: 3809.6, 0.00850757/step, 20.3957 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41369500 1816.4390 10362.9980 6856.1675 81.2547 -67826.7065 -696.4730 0.0000 0.0000 21876.8701 -27529.4502 309.1531 -49406.3203 -27360.2325 309.0588 -178.4646 -165.0244 310548.9308 -2.0076 -2.1076 LDB: ============= START OF LOAD BALANCING ============== 3815.26 LDB: ============== END OF LOAD BALANCING =============== 3815.26 LDB: =============== DONE WITH MIGRATION ================ 3815.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3815.6 LDB: Largest compute 2942 load 0.039788 is 13.4% of average load 0.296201 LDB: Average compute 0.010189 is 3.4% of average load 0.296201 LDB: TIME 3815.6 LOAD: AVG 0.296201 MAX 0.322681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3815.6 LOAD: AVG 0.296201 MAX 0.322681 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3815.61 LOAD: AVG 0.296201 MAX 0.312059 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3815.61 LDB: =============== DONE WITH MIGRATION ================ 3815.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41370000 WRITING COORDINATES TO RESTART FILE AT STEP 41370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41370000 -33.2005 320.633 319.848 320.633 433.553 -388.908 319.848 -388.908 -153.876 GPRESSURE: 41370000 82.2457 241.344 387.653 199.05 409.677 -482.002 274.711 -327.661 -146.075 PRESSAVG: 41370000 9.58332 8.79541 -5.3417 8.79541 -7.50245 -26.3792 -5.3417 -26.3792 12.8132 GPRESSAVG: 41370000 11.9418 9.41567 -4.22345 8.375 -9.55415 -26.6708 -5.2873 -26.9766 13.048 TIMING: 41370000 CPU: 3813.91, 0.00862592/step Wall: 3813.91, 0.00862592/step, 20.6782 hours remaining, 3778.609375 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: 41370000 1867.2768 10301.4389 6886.4659 85.6094 -67824.7728 -584.4791 0.0000 0.0000 21885.0357 -27383.4253 309.2685 -49268.4610 -27223.6681 309.2378 82.1590 115.2825 311373.2164 4.9647 5.1452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41370000 PRESSURE: 41370500 -570.506 -137.765 -128.515 -137.765 -804.404 -92.1804 -128.515 -92.1804 0.581117 GPRESSURE: 41370500 -275.735 -228.438 -224.208 -203.63 -854.218 -126.977 -91.0842 257.075 -229.768 PRESSAVG: 41370500 64.0245 6.25854 -37.4535 6.25854 -104.324 -41.4556 -37.4535 -41.4556 -22.2216 GPRESSAVG: 41370500 61.0522 5.20318 -38.3897 5.70043 -103.688 -40.4257 -36.1656 -38.6842 -23.1676 TIMING: 41370500 CPU: 3818.17, 0.00852325/step Wall: 3818.17, 0.00852325/step, 20.4309 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41370500 1858.5912 10308.5076 6862.0055 92.9534 -67473.9303 -660.1816 0.0000 0.0000 21764.6716 -27247.3826 307.5676 -49012.0542 -27077.8950 309.7501 -458.1096 -453.2404 312619.9066 -20.8405 -21.9344 PRESSURE: 41371000 -313.082 173.806 -65.1129 173.806 41.8996 -52.4782 -65.1129 -52.4782 -28.9932 GPRESSURE: 41371000 -344.685 351.984 -209.555 5.17864 50.9002 -96.5821 -11.5718 -45.3845 56.6923 PRESSAVG: 41371000 -43.2379 66.1474 -21.6599 66.1474 -33.3027 -21.7363 -21.6599 -21.7363 5.53321 GPRESSAVG: 41371000 -43.1969 65.7072 -20.9794 67.9615 -32.7463 -21.4978 -22.2664 -24.0975 5.06458 TIMING: 41371000 CPU: 3822.4, 0.00846318/step Wall: 3822.4, 0.00846318/step, 20.2858 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41371000 1874.4770 10273.4897 6861.0259 83.8083 -67645.8419 -609.6300 0.0000 0.0000 22020.3691 -27142.3019 311.1810 -49162.6711 -26967.6357 309.8070 -100.0584 -79.0309 312974.3097 -23.6691 -23.6262 PRESSURE: 41371500 297.77 79.525 -489.017 79.525 -123.941 -145.055 -489.017 -145.055 -294.794 GPRESSURE: 41371500 420.667 7.53336 -519.349 -147.308 -53.9847 -9.09935 -290.85 -161.228 -493.736 PRESSAVG: 41371500 101.609 12.0126 28.7096 12.0126 -49.0195 -32.6472 28.7096 -32.6472 7.72895 GPRESSAVG: 41371500 101.364 14.5617 29.6964 12.038 -47.8997 -32.2899 27.8989 -29.1184 6.86231 TIMING: 41371500 CPU: 3826.65, 0.00850673/step Wall: 3826.65, 0.00850673/step, 20.389 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41371500 1843.8939 10356.1215 6921.3380 86.1750 -67819.7000 -563.6490 0.0000 0.0000 21887.0112 -27288.8094 309.2964 -49175.8206 -27129.7521 309.8627 -40.3217 -42.3513 311206.9349 20.1061 20.1087 LDB: ============= START OF LOAD BALANCING ============== 3828.89 LDB: ============== END OF LOAD BALANCING =============== 3828.89 LDB: =============== DONE WITH MIGRATION ================ 3828.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3829.23 LDB: Largest compute 128 load 0.038989 is 13.2% of average load 0.296174 LDB: Average compute 0.010172 is 3.4% of average load 0.296174 LDB: TIME 3829.23 LOAD: AVG 0.296174 MAX 0.321327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3829.24 LOAD: AVG 0.296174 MAX 0.321327 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3829.24 LOAD: AVG 0.296174 MAX 0.311802 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3829.24 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3829.24 PRESSURE: 41372000 43.8265 256.905 -278.376 256.905 758.013 -111.898 -278.376 -111.898 -556.17 GPRESSURE: 41372000 -32.2711 120.943 -272.841 258.55 783.757 -126.913 -199.459 20.7197 -434.934 PRESSAVG: 41372000 2.21562 3.34233 -55.6475 3.34233 17.6848 36.0169 -55.6475 36.0169 -17.9403 GPRESSAVG: 41372000 4.23978 1.76544 -56.3236 3.69447 17.3604 35.8485 -58.05 36.2639 -16.2142 TIMING: 41372000 CPU: 3830.91, 0.00852005/step Wall: 3830.91, 0.00852005/step, 20.4197 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41372000 1921.9760 10316.0803 6893.3381 81.7896 -67814.2803 -445.2405 0.0000 0.0000 21875.6299 -27170.7069 309.1356 -49046.3368 -27008.8439 309.7215 81.8899 105.5172 311250.5598 0.6534 1.7953 PRESSURE: 41372500 -255.985 116.608 -393.683 116.608 -299.177 341.61 -393.683 341.61 -62.5865 GPRESSURE: 41372500 -291.223 191.47 -445.105 208.33 -168.099 497.609 -247.267 371.624 -150.775 PRESSAVG: 41372500 31.5719 68.6981 9.18717 68.6981 0.41699 9.71242 9.18717 9.71242 -25.6475 GPRESSAVG: 41372500 31.8319 69.4762 10.7634 69.7577 3.18271 11.941 10.6921 8.30163 -25.1681 TIMING: 41372500 CPU: 3835.19, 0.00854791/step Wall: 3835.19, 0.00854791/step, 20.4853 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41372500 1853.2346 10218.8661 6898.5562 86.2387 -67373.9638 -787.1334 0.0000 0.0000 21900.6198 -27203.5818 309.4887 -49104.2017 -27022.0084 310.5908 -205.9161 -203.3655 311242.9886 2.1138 3.2822 PRESSURE: 41373000 387.362 -371.539 179.743 -371.539 -43.3628 134.993 179.743 134.993 477.007 GPRESSURE: 41373000 357.683 -393.053 250.613 -106.003 15.5716 -23.0265 28.5777 320.48 496.776 PRESSAVG: 41373000 28.5843 23.4309 -46.0487 23.4309 -32.9043 28.2663 -46.0487 28.2663 -5.07716 GPRESSAVG: 41373000 30.8858 23.3605 -47.9945 22.3077 -33.6851 27.3546 -43.2143 31.3302 -6.11537 TIMING: 41373000 CPU: 3839.46, 0.00853926/step Wall: 3839.46, 0.00853926/step, 20.4634 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41373000 1846.4771 10283.6834 6897.9941 89.8463 -67632.1136 -616.3450 0.0000 0.0000 21925.8952 -27204.5625 309.8459 -49130.4577 -27027.0467 310.0313 273.6688 290.0101 311724.8886 -3.1324 -2.9716 LDB: ============= START OF LOAD BALANCING ============== 3842.55 LDB: ============== END OF LOAD BALANCING =============== 3842.55 LDB: =============== DONE WITH MIGRATION ================ 3842.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3842.9 LDB: Largest compute 2945 load 0.039516 is 13.0% of average load 0.303822 LDB: Average compute 0.010251 is 3.4% of average load 0.303822 LDB: TIME 3842.91 LOAD: AVG 0.303822 MAX 0.333335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3842.91 LOAD: AVG 0.303822 MAX 0.333335 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3842.91 LOAD: AVG 0.303822 MAX 0.320237 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3842.91 LDB: =============== DONE WITH MIGRATION ================ 3842.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41373500 -272.79 -26.3941 -211.824 -26.3941 -504.448 163.663 -211.824 163.663 -23.1322 GPRESSURE: 41373500 -87.6566 69.7383 -390.106 -139.854 -518.922 323.554 -369.282 -70.5424 -128.438 PRESSAVG: 41373500 81.4011 72.4876 16.7147 72.4876 -54.2854 26.3795 16.7147 26.3795 20.0907 GPRESSAVG: 41373500 81.2095 73.8472 18.712 73.3917 -53.5622 24.5496 16.7106 26.5067 18.7759 TIMING: 41373500 CPU: 3843.75, 0.00859208/step Wall: 3843.75, 0.00859208/step, 20.5888 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41373500 1888.2978 10495.9474 6920.7671 83.0324 -67654.7375 -707.5923 0.0000 0.0000 21844.4091 -27129.8760 308.6944 -48974.2851 -26955.3201 310.6917 -266.7903 -245.0058 309794.9631 15.7355 15.4744 PRESSURE: 41374000 -156.109 23.1955 62.3094 23.1955 231.374 307.945 62.3094 307.945 -258.382 GPRESSURE: 41374000 -336.677 197.06 63.8847 124.758 262.886 134.82 5.70695 378.388 -133.81 PRESSAVG: 41374000 -2.2724 39.7415 35.2761 39.7415 -39.3665 -34.1977 35.2761 -34.1977 -14.1373 GPRESSAVG: 41374000 -2.1932 40.6715 34.8269 40.3854 -38.3007 -35.4119 33.102 -32.2371 -12.868 TIMING: 41374000 CPU: 3848.01, 0.00851955/step Wall: 3848.01, 0.00851955/step, 20.4138 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41374000 1902.3543 10399.3288 6910.5201 79.6620 -67589.3405 -694.4212 0.0000 0.0000 22220.0461 -26771.8504 314.0027 -48991.8965 -26591.8190 311.7639 -61.0389 -69.2004 311463.8560 -18.5921 -17.7873 PRESSURE: 41374500 108.295 -265.148 -259.168 -265.148 -733.304 -7.38032 -259.168 -7.38032 -181.59 GPRESSURE: 41374500 168.035 -145.305 -475.459 -339.094 -725.562 -16.0159 -81.2238 106.321 -181.863 PRESSAVG: 41374500 59.7296 -46.5078 -44.5821 -46.5078 -19.7817 -17.1881 -44.5821 -17.1881 23.9883 GPRESSAVG: 41374500 60.8379 -45.6159 -45.5887 -45.0767 -19.4988 -17.6115 -43.9059 -17.6727 23.0307 TIMING: 41374500 CPU: 3852.3, 0.00857485/step Wall: 3852.3, 0.00857485/step, 20.5451 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41374500 1944.5844 10452.4101 6894.7427 82.6743 -67513.1838 -833.7456 0.0000 0.0000 21998.5867 -26973.9312 310.8731 -48972.5179 -26802.0230 312.5136 -268.8664 -246.4634 310764.3602 21.3121 21.4566 LDB: ============= START OF LOAD BALANCING ============== 3856.25 LDB: ============== END OF LOAD BALANCING =============== 3856.25 LDB: =============== DONE WITH MIGRATION ================ 3856.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3856.59 LDB: Largest compute 754 load 0.037700 is 12.7% of average load 0.297562 LDB: Average compute 0.010197 is 3.4% of average load 0.297562 LDB: TIME 3856.6 LOAD: AVG 0.297562 MAX 0.332783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3856.6 LOAD: AVG 0.297562 MAX 0.332783 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3856.6 LOAD: AVG 0.297562 MAX 0.313862 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3856.6 LDB: =============== DONE WITH MIGRATION ================ 3856.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41375000 WRITING COORDINATES TO RESTART FILE AT STEP 41375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41375000 440.203 -125.394 482.147 -125.394 -256.107 -185.435 482.147 -185.435 -388.751 GPRESSURE: 41375000 330.638 -80.579 351.738 43.7078 -113.656 -114.136 369.398 -331.272 -413.286 PRESSAVG: 41375000 25.8047 6.89662 26.6977 6.89662 -82.7009 -17.1542 26.6977 -17.1542 -12.8265 GPRESSAVG: 41375000 26.8864 6.60417 28.1534 6.97801 -83.3395 -17.2417 28.0241 -17.9699 -10.9762 TIMING: 41375000 CPU: 3856.59, 0.0085787/step Wall: 3856.59, 0.0085787/step, 20.5531 hours remaining, 3778.609375 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: 41375000 1861.8954 10310.2914 6928.6049 93.7618 -67663.5934 -707.8481 0.0000 0.0000 22027.8161 -27149.0720 311.2862 -49176.8880 -26986.9275 311.1847 -68.2187 -65.4348 311847.4142 -23.2409 -22.4764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41375000 PRESSURE: 41375500 -172.216 243.4 -89.8241 243.4 -15.0831 -72.1725 -89.8241 -72.1725 372.62 GPRESSURE: 41375500 -111.705 188.586 -158.893 285.083 -114.369 -99.1451 20.0531 -81.8537 486.41 PRESSAVG: 41375500 71.9713 -11.5111 6.04256 -11.5111 -97.6394 5.14124 6.04256 5.14124 -47.9697 GPRESSAVG: 41375500 72.9414 -10.3258 4.72807 -9.7364 -97.4329 3.62446 7.26531 4.52425 -46.4802 TIMING: 41375500 CPU: 3860.86, 0.00853536/step Wall: 3860.86, 0.00853536/step, 20.4481 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41375500 1884.5474 10417.3377 6852.0911 76.4527 -67676.8600 -590.3528 0.0000 0.0000 21926.3176 -27110.4662 309.8519 -49036.7838 -26940.9624 310.1745 61.7735 86.7786 312215.0630 -24.5459 -23.6572 PRESSURE: 41376000 79.2124 186.935 -220.235 186.935 222.676 52.7091 -220.235 52.7091 -228.584 GPRESSURE: 41376000 109.12 194.039 -331.241 270.677 353.585 7.83096 20.7828 -152.905 -310.954 PRESSAVG: 41376000 -15.1698 76.5353 -64.4173 76.5353 15.0604 -76.488 -64.4173 -76.488 -27.9311 GPRESSAVG: 41376000 -15.1354 77.0437 -63.2236 74.8977 16.3373 -75.7094 -62.3848 -75.7344 -28.5417 TIMING: 41376000 CPU: 3865.12, 0.00852358/step Wall: 3865.12, 0.00852358/step, 20.4187 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41376000 1867.5001 10338.3582 6802.3273 81.4271 -67728.8203 -408.8998 0.0000 0.0000 21774.6888 -27273.4187 307.7091 -49048.1074 -27108.5886 309.8514 24.4350 50.5834 312636.0106 -9.3468 -9.1133 LDB: ============= START OF LOAD BALANCING ============== 3869.9 LDB: ============== END OF LOAD BALANCING =============== 3869.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3869.91 LDB: ============= START OF LOAD BALANCING ============== 3870.25 LDB: Largest compute 754 load 0.039321 is 13.0% of average load 0.301711 LDB: Average compute 0.010225 is 3.4% of average load 0.301711 LDB: TIME 3870.26 LOAD: AVG 0.301711 MAX 0.326444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3870.26 LOAD: AVG 0.301711 MAX 0.326444 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3870.26 LOAD: AVG 0.301711 MAX 0.318139 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3870.26 LDB: =============== DONE WITH MIGRATION ================ 3870.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41376500 479.316 216.601 321.431 216.601 34.2705 95.0721 321.431 95.0721 -116.31 GPRESSURE: 41376500 636.991 -60.8359 279.552 137.399 -17.5003 26.902 475.203 10.6603 -148.528 PRESSAVG: 41376500 36.9876 1.2237 -66.5954 1.2237 39.0433 -74.1218 -66.5954 -74.1218 -5.72724 GPRESSAVG: 41376500 39.1023 3.22189 -65.8296 0.979261 38.0186 -74.8221 -67.0658 -74.2879 -6.03066 TIMING: 41376500 CPU: 3869.4, 0.00856402/step Wall: 3869.4, 0.00856402/step, 20.5144 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41376500 1845.4151 10393.8759 6837.1898 92.6046 -67742.9104 -654.8456 0.0000 0.0000 21957.8564 -27270.8142 310.2976 -49228.6705 -27102.6034 309.9136 132.4255 156.9874 310428.4263 23.4345 23.6967 PRESSURE: 41377000 -250.117 47.0931 -52.016 47.0931 58.0479 -90.6292 -52.016 -90.6292 554.344 GPRESSURE: 41377000 -184.651 -17.458 -126.941 -79.3364 184.045 38.1105 -214.396 -177.646 471.034 PRESSAVG: 41377000 -12.1546 79.998 -11.1449 79.998 38.7138 66.7621 -11.1449 66.7621 0.840819 GPRESSAVG: 41377000 -10.6593 76.6154 -11.4892 81.3887 39.2377 66.0582 -14.1338 67.356 1.59292 TIMING: 41377000 CPU: 3873.66, 0.00851671/step Wall: 3873.66, 0.00851671/step, 20.3999 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41377000 1872.0214 10282.9587 6879.3477 89.7624 -67584.2273 -773.7706 0.0000 0.0000 22003.5268 -27230.3810 310.9429 -49233.9078 -27055.1552 310.2394 120.7581 156.8096 311590.8867 9.1333 10.0571 PRESSURE: 41377500 -37.9061 104.332 280.257 104.332 -188.07 145.817 280.257 145.817 -83.3234 GPRESSURE: 41377500 -89.9248 1.15649 320.742 140.03 -64.6473 200.203 268.546 95.6099 -79.6796 PRESSAVG: 41377500 31.7246 -13.4282 4.90339 -13.4282 -43.3462 -24.3606 4.90339 -24.3606 17.2054 GPRESSAVG: 41377500 30.2022 -11.4904 5.22126 -12.9638 -41.649 -25.4738 6.3057 -24.9815 17.4844 TIMING: 41377500 CPU: 3877.93, 0.00853246/step Wall: 3877.93, 0.00853246/step, 20.4364 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41377500 1822.2556 10350.7222 6864.7940 89.8404 -67270.0065 -749.8504 0.0000 0.0000 21799.7289 -27092.5157 308.0630 -48892.2446 -26912.3708 311.1289 -103.0997 -78.0839 313459.7030 1.8613 2.0125 LDB: ============= START OF LOAD BALANCING ============== 3883.57 LDB: ============== END OF LOAD BALANCING =============== 3883.57 LDB: =============== DONE WITH MIGRATION ================ 3883.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3883.91 LDB: Largest compute 1114 load 0.038411 is 13.0% of average load 0.295403 LDB: Average compute 0.010176 is 3.4% of average load 0.295403 LDB: TIME 3883.92 LOAD: AVG 0.295403 MAX 0.320905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3883.92 LOAD: AVG 0.295403 MAX 0.320905 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3883.92 LOAD: AVG 0.295403 MAX 0.31156 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3883.92 LDB: =============== DONE WITH MIGRATION ================ 3883.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 41378000 48.7836 230.954 -733.417 230.954 -4.20063 -248.007 -733.417 -248.007 -48.2755 GPRESSURE: 41378000 -31.5787 358.425 -655.496 30.5655 11.2299 -118.672 -884.879 68.0588 121.076 PRESSAVG: 41378000 0.25391 20.5321 35.6166 20.5321 -14.1665 -1.09008 35.6166 -1.09008 5.30645 GPRESSAVG: 41378000 -0.411157 19.6253 35.8551 20.2851 -14.1936 -2.92635 34.7593 -1.55358 7.67049 TIMING: 41378000 CPU: 3882.2, 0.0085559/step Wall: 3882.2, 0.0085559/step, 20.4914 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41378000 1851.5238 10338.1149 6850.1675 84.6622 -67687.1651 -572.8048 0.0000 0.0000 21855.1665 -27280.3350 308.8464 -49135.5015 -27120.2913 310.8670 -1.2308 33.5757 311126.9249 -2.8687 -2.3114 PRESSURE: 41378500 55.4019 161.757 -125.607 161.757 -326.658 -253.404 -125.607 -253.404 -216.301 GPRESSURE: 41378500 28.0478 -116.134 -107.665 154.366 -350.129 -194.802 -313.26 -104.917 -118.212 PRESSAVG: 41378500 71.5729 31.6723 -22.273 31.6723 -33.6763 34.1951 -22.273 34.1951 20.4025 GPRESSAVG: 41378500 71.1321 29.6494 -21.2329 31.6481 -32.8572 33.1736 -19.7431 36.3773 19.8878 TIMING: 41378500 CPU: 3886.5, 0.00858532/step Wall: 3886.5, 0.00858532/step, 20.5606 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41378500 1846.2579 10256.4692 6751.1606 75.1370 -67386.6725 -814.3301 0.0000 0.0000 21799.0442 -27472.9336 308.0533 -49271.9779 -27303.9239 309.4733 -162.5191 -146.7647 312180.7585 19.4330 19.3875 PRESSURE: 41379000 -374.561 -178.676 339.982 -178.676 571.56 -298.705 339.982 -298.705 836.377 GPRESSURE: 41379000 -147.96 -155.782 300.597 115.676 514.31 -331.324 281.509 -204.421 726.269 PRESSAVG: 41379000 42.406 -3.33545 -37.7456 -3.33545 -102.439 -40.8198 -37.7456 -40.8198 10.4229 GPRESSAVG: 41379000 45.2147 -2.98838 -36.3607 -1.81958 -102.811 -38.2735 -37.2916 -43.5958 8.6184 TIMING: 41379000 CPU: 3890.73, 0.00847023/step Wall: 3890.73, 0.00847023/step, 20.2839 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41379000 1801.0514 10307.2641 6832.1253 76.0502 -67933.9209 -330.4988 0.0000 0.0000 22049.3486 -27198.5800 311.5905 -49247.9286 -27024.9638 309.0419 344.4585 364.2066 311618.6452 -16.5366 -16.3260 PRESSURE: 41379500 -513.662 -175.859 -202.861 -175.859 -187.912 507.297 -202.861 507.297 270.823 GPRESSURE: 41379500 -439.225 -419.617 -7.68726 8.84669 -103.796 406.339 -228.783 496.831 258.537 PRESSAVG: 41379500 24.8273 -15.3368 -41.2353 -15.3368 -1.20825 17.7125 -41.2353 17.7125 8.40442 GPRESSAVG: 41379500 23.6034 -17.1875 -42.3648 -17.0164 -0.799621 18.0431 -42.2836 19.531 9.01064 TIMING: 41379500 CPU: 3895.01, 0.00854738/step Wall: 3895.01, 0.00854738/step, 20.4674 hours remaining, 3778.609375 MB of memory in use. ENERGY: 41379500 1894.3365 10396.5813 6846.8444 79.9372 -67798.3318 -638.4387 0.0000 0.0000 21730.2823 -27488.7888 307.0816 -49219.0711 -27320.1861 309.2475 -143.5836 -94.8280 310214.0952 10.6745 10.6048 LDB: ============= START OF LOAD BALANCING ============== 3897.24 LDB: ============== END OF LOAD BALANCING =============== 3897.24 LDB: =============== DONE WITH MIGRATION ================ 3897.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3897.58 LDB: Largest compute 754 load 0.040721 is 13.7% of average load 0.296385 LDB: Average compute 0.010211 is 3.4% of average load 0.296385 LDB: TIME 3897.58 LOAD: AVG 0.296385 MAX 0.324162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.61 MB LDB: TIME 3897.58 LOAD: AVG 0.296385 MAX 0.324162 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: TIME 3897.59 LOAD: AVG 0.296385 MAX 0.312585 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.61 MB LDB: ============== END OF LOAD BALANCING =============== 3897.59 LDB: =============== DONE WITH MIGRATION ================ 3897.59 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41380000 WRITING COORDINATES TO RESTART FILE AT STEP 41380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41380000 377.186 -153.317 -429.301 -153.317 -72.2565 245.913 -429.301 245.913 213.257 GPRESSURE: 41380000 418.337 -37.7187 -404.165 -41.0104 -102.742 211.301 -301.49 253.106 259.56 PRESSAVG: 41380000 -54.2091 8.83542 -5.50984 8.83542 -11.9675 60.9663 -5.50984 60.9663 -10.738 GPRESSAVG: 41380000 -54.8851 10.2581 -5.54941 9.95014 -11.923 62.6207 -2.26237 60.6553 -12.6127 TIMING: 41380000 CPU: 3899.29, 0.0085637/step Wall: 3899.29, 0.0085637/step, 20.5053 hours remaining, 3784.609375 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: 41380000 1894.5045 10451.1761 6827.4928 89.5731 -67924.3341 -622.5341 0.0000 0.0000 21935.5031 -27348.6185 309.9817 -49284.1216 -27178.8417 310.1828 172.7287 191.7183 310455.9158 -25.6382 -26.4736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41380000 PRESSURE: 41380500 59.7902 -21.3335 264.398 -21.3335 408.886 120.338 264.398 120.338 -597.701 GPRESSURE: 41380500 -12.7548 -113.23 156.967 39.1315 431.947 110.469 179.043 80.8059 -445.378 PRESSAVG: 41380500 55.9028 18.2421 -91.8255 18.2421 13.5393 0.869382 -91.8255 0.869382 25.149 GPRESSAVG: 41380500 55.1552 18.3853 -91.1869 18.0966 12.7034 0.149716 -94.2431 -0.143929 25.4313 TIMING: 41380500 CPU: 3903.56, 0.00854243/step Wall: 3903.56, 0.00854243/step, 20.4532 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41380500 1886.7204 10432.0424 6921.4870 72.8007 -67807.7564 -501.8235 0.0000 0.0000 21885.3257 -27111.2037 309.2726 -48996.5294 -26934.5398 311.1662 -43.0083 -8.7286 311500.2113 31.5304 31.0966 PRESSURE: 41381000 -408.019 -41.4782 59.4022 -41.4782 -240.91 -239.553 59.4022 -239.553 205.394 GPRESSURE: 41381000 -330.364 -12.1367 167.54 -129.733 -317.927 -407.241 41.4862 -236.767 257.508 PRESSAVG: 41381000 29.1123 1.48835 -3.23404 1.48835 -42.0278 -31.9895 -3.23404 -31.9895 33.2483 GPRESSAVG: 41381000 29.6761 2.7192 -5.49746 3.69095 -41.8714 -30.3375 -2.40401 -32.2905 33.9124 TIMING: 41381000 CPU: 3907.84, 0.00856644/step Wall: 3907.84, 0.00856644/step, 20.5095 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41381000 1798.1148 10275.5281 6853.6594 95.5529 -67822.4537 -501.0602 0.0000 0.0000 21973.2902 -27327.3685 310.5157 -49300.6587 -27160.5962 309.8078 -147.8450 -130.2613 309782.1335 6.7776 7.2390 LDB: ============= START OF LOAD BALANCING ============== 3910.94 LDB: ============== END OF LOAD BALANCING =============== 3910.94 LDB: =============== DONE WITH MIGRATION ================ 3910.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3911.3 LDB: Largest compute 388 load 0.038276 is 12.5% of average load 0.305387 LDB: Average compute 0.010193 is 3.3% of average load 0.305387 LDB: TIME 3911.3 LOAD: AVG 0.305387 MAX 0.33571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3911.31 LOAD: AVG 0.305387 MAX 0.33571 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3911.31 LOAD: AVG 0.305387 MAX 0.322007 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3911.31 LDB: =============== DONE WITH MIGRATION ================ 3911.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41381500 -501.797 372.918 182.613 372.918 -67.4842 38.9949 182.613 38.9949 -288.798 GPRESSURE: 41381500 -514.188 246.899 259.3 258.697 12.3331 -115.917 209.554 45.3965 -316.037 PRESSAVG: 41381500 12.8856 -4.69734 -9.63945 -4.69734 -86.3516 1.93621 -9.63945 1.93621 18.0459 GPRESSAVG: 41381500 11.7384 -4.73801 -8.91434 -4.61416 -85.9044 0.0027834 -10.5176 2.52829 18.2055 TIMING: 41381500 CPU: 3912.17, 0.0086566/step Wall: 3912.17, 0.0086566/step, 20.7241 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41381500 1896.3489 10349.3985 6860.6336 77.9008 -67858.7739 -610.3649 0.0000 0.0000 21969.8193 -27315.0377 310.4666 -49284.8571 -27138.8061 309.4720 -286.0263 -272.6308 310356.4493 -18.4733 -18.6535 PRESSURE: 41382000 89.2862 39.9345 300.126 39.9345 106.502 -101.834 300.126 -101.834 -128.333 GPRESSURE: 41382000 245.361 64.4273 180.822 216.626 187.683 -160.126 407.4 -119.944 -310.661 PRESSAVG: 41382000 9.97895 50.8828 -42.2599 50.8828 19.6566 28.3208 -42.2599 28.3208 11.7112 GPRESSAVG: 41382000 10.5655 49.5946 -41.785 51.765 20.7057 28.1537 -39.7589 25.179 11.6717 TIMING: 41382000 CPU: 3916.46, 0.00858528/step Wall: 3916.46, 0.00858528/step, 20.5522 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41382000 1822.8538 10371.4737 6886.9684 76.9259 -67803.3171 -531.1255 0.0000 0.0000 22049.7734 -27126.4474 311.5965 -49176.2208 -26956.3716 310.6479 22.4853 40.7944 312314.0170 13.7822 14.3143 PRESSURE: 41382500 -322.003 167.361 174.147 167.361 447.939 -5.463 174.147 -5.463 -531.884 GPRESSURE: 41382500 -327.711 310.185 29.6086 47.3957 447.273 -86.8964 182.484 -5.6311 -505.654 PRESSAVG: 41382500 -65.0872 -12.9051 -43.867 -12.9051 -8.53067 23.2753 -43.867 23.2753 -1.29261 GPRESSAVG: 41382500 -66.8873 -13.2039 -44.0009 -13.6663 -10.6384 20.4846 -44.6918 23.2297 0.29219 TIMING: 41382500 CPU: 3920.77, 0.00860333/step Wall: 3920.77, 0.00860333/step, 20.5942 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41382500 1839.1555 10396.5663 6805.3551 87.7364 -67724.7342 -668.9505 0.0000 0.0000 22018.1510 -27246.7204 311.1496 -49264.8714 -27078.6752 310.3544 -135.3161 -128.6974 312653.6330 -24.9702 -25.7445 LDB: ============= START OF LOAD BALANCING ============== 3924.69 LDB: ============== END OF LOAD BALANCING =============== 3924.69 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3924.69 LDB: ============= START OF LOAD BALANCING ============== 3925.04 LDB: Largest compute 138 load 0.038877 is 13.0% of average load 0.298993 LDB: Average compute 0.010180 is 3.4% of average load 0.298993 LDB: TIME 3925.04 LOAD: AVG 0.298993 MAX 0.327662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3925.04 LOAD: AVG 0.298993 MAX 0.327662 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3925.04 LOAD: AVG 0.298993 MAX 0.315253 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3925.05 LDB: =============== DONE WITH MIGRATION ================ 3925.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41383000 -891.371 55.0263 -411.184 55.0263 -121.798 73.6969 -411.184 73.6969 -821.72 GPRESSURE: 41383000 -911.159 144.602 -613.052 57.4863 -72.593 181.247 -181.223 20.6856 -771.672 PRESSAVG: 41383000 -42.6955 33.4549 -46.1455 33.4549 23.9185 -6.18771 -46.1455 -6.18771 5.80803 GPRESSAVG: 41383000 -41.9561 33.1479 -46.7734 33.4116 24.5279 -4.40898 -43.6002 -7.43866 4.0983 TIMING: 41383000 CPU: 3925.03, 0.00853726/step Wall: 3925.03, 0.00853726/step, 20.4349 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41383000 1868.0585 10372.5546 6845.2506 84.8767 -67853.3470 -563.1053 0.0000 0.0000 21986.2451 -27259.4668 310.6987 -49245.7119 -27078.7688 310.9498 -611.6299 -585.1414 312118.1746 -4.3230 -4.4433 PRESSURE: 41383500 -39.9046 -273.329 131.719 -273.329 -620.022 -173.325 131.719 -173.325 208.169 GPRESSURE: 41383500 -95.1397 -303.432 78.9096 -36.1176 -526.577 -71.6974 292.099 -171.993 148.489 PRESSAVG: 41383500 -65.0224 85.296 9.06093 85.296 27.1806 1.8214 9.06093 1.8214 6.60512 GPRESSAVG: 41383500 -64.3223 87.6687 11.094 86.6321 27.2729 0.633524 6.33965 4.27046 5.27742 TIMING: 41383500 CPU: 3929.34, 0.00861609/step Wall: 3929.34, 0.00861609/step, 20.6224 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41383500 1853.7673 10333.5083 6835.8862 83.8830 -67860.7355 -539.9810 0.0000 0.0000 21967.2825 -27326.3893 310.4308 -49293.6717 -27155.4796 309.7931 -150.5858 -157.7427 311581.6380 -10.4122 -10.5907 PRESSURE: 41384000 613.305 -112.089 235.666 -112.089 -237.505 333.381 235.666 333.381 444.885 GPRESSURE: 41384000 667.498 -171.156 129.797 -60.2704 -373.284 281.201 65.44 140.993 541.061 PRESSAVG: 41384000 23.8548 25.5213 -26.4775 25.5213 -26.259 24.4163 -26.4775 24.4163 -15.6387 GPRESSAVG: 41384000 23.4511 25.2695 -28.5424 25.413 -27.4178 25.3612 -27.244 23.7796 -14.0551 TIMING: 41384000 CPU: 3933.63, 0.00858398/step Wall: 3933.63, 0.00858398/step, 20.5443 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41384000 1850.8382 10313.7369 6911.6082 81.8115 -67776.8935 -656.3719 0.0000 0.0000 22172.3468 -27102.9239 313.3286 -49275.2707 -26931.9648 310.5256 273.5617 278.4250 311371.4722 -6.0143 -6.0073 LDB: ============= START OF LOAD BALANCING ============== 3938.43 LDB: ============== END OF LOAD BALANCING =============== 3938.44 LDB: =============== DONE WITH MIGRATION ================ 3938.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3938.79 LDB: Largest compute 952 load 0.039717 is 13.0% of average load 0.305406 LDB: Average compute 0.010214 is 3.3% of average load 0.305406 LDB: TIME 3938.8 LOAD: AVG 0.305406 MAX 0.334873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3938.8 LOAD: AVG 0.305406 MAX 0.334873 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3938.8 LOAD: AVG 0.305406 MAX 0.322146 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3938.8 LDB: =============== DONE WITH MIGRATION ================ 3938.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41384500 -390.734 146.668 386.836 146.668 -23.1917 -308.517 386.836 -308.517 -82.1899 GPRESSURE: 41384500 -277.629 172.083 433.895 296.963 -63.0876 -258.403 316.169 -214.092 -165.85 PRESSAVG: 41384500 -16.8691 48.2227 10.6113 48.2227 -2.78277 -49.6671 10.6113 -49.6671 8.39694 GPRESSAVG: 41384500 -15.8777 49.5762 13.1394 47.8775 -4.22583 -49.9807 12.1172 -48.4074 8.22016 TIMING: 41384500 CPU: 3937.94, 0.00861113/step Wall: 3937.94, 0.00861113/step, 20.6081 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41384500 1870.6950 10378.4681 6886.6879 75.2530 -67711.5051 -518.9090 0.0000 0.0000 21921.0379 -27098.2721 309.7773 -49019.3100 -26929.5059 311.1800 -165.3718 -168.8552 311681.4480 -3.7516 -3.9611 WRITING COORDINATES TO DCD FILE AT STEP 41385000 WRITING COORDINATES TO RESTART FILE AT STEP 41385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41385000 -84.4945 298.237 -520.65 298.237 -797.109 20.0362 -520.65 20.0362 94.22 GPRESSURE: 41385000 -141.251 292.509 -391.072 306.5 -624.811 -97.3097 -560.054 -27.6019 23.3088 PRESSAVG: 41385000 40.8852 35.2983 -13.5625 35.2983 -31.3704 -12.6238 -13.5625 -12.6238 28.1053 GPRESSAVG: 41385000 41.3292 33.3936 -13.3647 37.4153 -32.62 -10.0012 -16.2944 -10.7974 28.6068 TIMING: 41385000 CPU: 3942.24, 0.00859796/step Wall: 3942.24, 0.00859796/step, 20.5754 hours remaining, 3784.609375 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: 41385000 1930.7228 10375.7226 6801.3849 86.3099 -67845.6059 -597.1451 0.0000 0.0000 22019.8250 -27228.7857 311.1733 -49248.6107 -27046.5215 310.7222 -262.4611 -247.5844 311011.6734 12.5401 12.4387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41385000 PRESSURE: 41385500 -234.16 79.2985 322.702 79.2985 87.5954 35.215 322.702 35.215 230.973 GPRESSURE: 41385500 -189.772 143.062 275.319 -53.4254 56.6504 -20.8795 297.737 38.4457 254.832 PRESSAVG: 41385500 -12.0651 69.3149 -6.42725 69.3149 -7.69019 -35.2363 -6.42725 -35.2363 -1.39093 GPRESSAVG: 41385500 -13.2778 68.6281 -7.33526 68.918 -5.69559 -35.9666 -5.41551 -36.0536 -0.983435 TIMING: 41385500 CPU: 3946.49, 0.00850734/step Wall: 3946.49, 0.00850734/step, 20.3573 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41385500 1822.0324 10371.1238 6870.7185 85.6354 -67833.4502 -674.2245 0.0000 0.0000 21994.1789 -27363.9858 310.8108 -49358.1647 -27184.4550 310.8632 28.1361 40.5703 311765.4738 -7.0487 -6.6523 LDB: ============= START OF LOAD BALANCING ============== 3952.14 LDB: ============== END OF LOAD BALANCING =============== 3952.14 LDB: =============== DONE WITH MIGRATION ================ 3952.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3952.49 LDB: Largest compute 952 load 0.040126 is 13.4% of average load 0.298842 LDB: Average compute 0.010208 is 3.4% of average load 0.298842 LDB: TIME 3952.49 LOAD: AVG 0.298842 MAX 0.326987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3952.49 LOAD: AVG 0.298842 MAX 0.326987 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3952.5 LOAD: AVG 0.298842 MAX 0.315102 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3952.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3952.5 PRESSURE: 41386000 103.141 304.278 -179.461 304.278 -176.322 -242.87 -179.461 -242.87 -150.679 GPRESSURE: 41386000 67.89 440.68 -133.445 258.498 42.5531 -170.161 -353.823 -121.819 -280.623 PRESSAVG: 41386000 134.937 117.689 31.0058 117.689 -92.451 -40.203 31.0058 -40.203 -0.520535 GPRESSAVG: 41386000 135.357 115.73 33.031 118.582 -92.8655 -40.2621 32.7824 -41.1763 -0.228667 TIMING: 41386000 CPU: 3950.79, 0.00859191/step Wall: 3950.79, 0.00859191/step, 20.5585 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41386000 1896.8098 10232.6266 6852.5685 95.6664 -67855.7512 -637.5041 0.0000 0.0000 21780.9149 -27634.6689 307.7971 -49415.5839 -27473.8287 308.7246 -74.6197 -56.7267 310786.3075 13.9886 14.0875 PRESSURE: 41386500 -487.249 300.39 -289.354 300.39 -88.0856 8.20102 -289.354 8.20102 -363.246 GPRESSURE: 41386500 -423.814 224.98 -374.958 230.812 -80.1038 70.2978 -166.923 -51.6489 -441.854 PRESSAVG: 41386500 70.1232 77.0455 -33.1441 77.0455 5.58816 5.15071 -33.1441 5.15071 38.1378 GPRESSAVG: 41386500 71.8739 77.789 -34.4832 77.078 4.53476 5.72117 -33.7134 4.0895 37.593 TIMING: 41386500 CPU: 3955.05, 0.00851919/step Wall: 3955.05, 0.00851919/step, 20.3833 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41386500 1857.5895 10382.0085 6864.2505 81.5262 -67912.5735 -684.1648 0.0000 0.0000 21890.1903 -27521.1732 309.3413 -49411.3636 -27349.8522 308.5275 -312.8601 -315.2573 310923.1871 37.9497 38.0006 PRESSURE: 41387000 -200.516 -204.916 321.097 -204.916 -280.78 -190.966 321.097 -190.966 -305.698 GPRESSURE: 41387000 -295.679 -209.219 389.43 -252.082 3.98944 -192.394 203.847 -160.675 -442.694 PRESSAVG: 41387000 33.5341 -24.4655 -8.55696 -24.4655 -10.3562 44.3567 -8.55696 44.3567 45.5018 GPRESSAVG: 41387000 34.5603 -22.8604 -9.34416 -23.5879 -7.22073 42.6842 -10.0812 46.1066 45.7845 TIMING: 41387000 CPU: 3959.32, 0.0085455/step Wall: 3959.32, 0.00854551/step, 20.4451 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41387000 1911.1166 10430.3122 6834.2642 78.5903 -67625.4636 -717.4202 0.0000 0.0000 21758.0758 -27330.5248 307.4744 -49088.6006 -27160.0790 309.6396 -262.3314 -244.7946 312103.5180 22.8932 24.3747 PRESSURE: 41387500 136.09 -710.23 -135.745 -710.23 209.952 279.624 -135.745 279.624 -227.105 GPRESSURE: 41387500 188.794 -464.668 -11.7624 -648.82 98.6665 396.468 -101.898 277.296 -60.9038 PRESSAVG: 41387500 58.985 -33.7809 -8.69688 -33.7809 -21.8025 -20.1828 -8.69688 -20.1828 10.7795 GPRESSAVG: 41387500 59.5769 -36.2267 -8.95374 -34.7327 -20.8524 -20.2749 -8.70549 -23.1168 11.1847 TIMING: 41387500 CPU: 3963.6, 0.00856051/step Wall: 3963.6, 0.00856051/step, 20.4798 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41387500 1877.3218 10271.6950 6868.2965 71.8837 -67801.7930 -493.1458 0.0000 0.0000 21787.1281 -27418.6135 307.8849 -49205.7417 -27246.4809 309.7893 39.6455 75.5189 310781.0963 15.9873 16.6364 LDB: ============= START OF LOAD BALANCING ============== 3965.84 LDB: ============== END OF LOAD BALANCING =============== 3965.84 LDB: =============== DONE WITH MIGRATION ================ 3965.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3966.18 LDB: Largest compute 138 load 0.041485 is 13.9% of average load 0.297651 LDB: Average compute 0.010188 is 3.4% of average load 0.297651 LDB: TIME 3966.18 LOAD: AVG 0.297651 MAX 0.318818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3966.19 LOAD: AVG 0.297651 MAX 0.318818 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3966.19 LOAD: AVG 0.297651 MAX 0.313811 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3966.19 LDB: =============== DONE WITH MIGRATION ================ 3966.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41388000 -100.841 497.64 -353.657 497.64 -379.275 235.676 -353.657 235.676 -264.563 GPRESSURE: 41388000 -228.435 621.517 -326.526 454.598 -373.575 230.455 -333.396 298.498 -143.455 PRESSAVG: 41388000 -4.68312 47.9573 -12.29 47.9573 -17.7999 30.3636 -12.29 30.3636 -17.3105 GPRESSAVG: 41388000 -5.4693 48.9583 -14.9383 47.4368 -16.2324 30.1652 -11.5118 29.8539 -16.6237 TIMING: 41388000 CPU: 3967.89, 0.00858816/step Wall: 3967.89, 0.00858816/step, 20.5448 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41388000 1851.3602 10333.9345 6889.1909 81.0758 -67759.8460 -625.7747 0.0000 0.0000 21864.1192 -27365.9400 308.9729 -49230.0592 -27191.2077 309.5120 -248.2266 -248.4885 312445.8138 -13.2645 -12.7751 PRESSURE: 41388500 -298.201 -65.8031 186.39 -65.8031 150.692 -52.5298 186.39 -52.5298 514.239 GPRESSURE: 41388500 -139.918 19.2948 151.293 -133.677 181.347 105.363 184.677 114.246 409.463 PRESSAVG: 41388500 28.1666 -62.5789 -2.87097 -62.5789 5.5277 -13.5499 -2.87097 -13.5499 10.9618 GPRESSAVG: 41388500 30.2083 -60.3665 -0.622989 -62.1926 3.85221 -16.6163 -1.63435 -14.2314 10.0356 TIMING: 41388500 CPU: 3972.15, 0.00850724/step Wall: 3972.15, 0.00850723/step, 20.35 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41388500 1864.2133 10220.8170 6799.5663 78.3789 -67971.4275 -472.7854 0.0000 0.0000 21782.9856 -27698.2518 307.8264 -49481.2375 -27531.4726 309.1631 122.2431 150.2975 309905.4064 14.8854 14.6987 PRESSURE: 41389000 -353.758 168.312 -56.4862 168.312 318.467 -378.667 -56.4862 -378.667 -24.057 GPRESSURE: 41389000 -289.211 169.001 -110.475 5.52892 289.04 -283.413 3.89564 -354.264 -59.7232 PRESSAVG: 41389000 -13.6842 -11.228 -59.3426 -11.228 40.6762 -69.9401 -59.3426 -69.9401 -3.71742 GPRESSAVG: 41389000 -14.2615 -10.4129 -58.7309 -12.6003 39.8541 -70.2695 -60.7515 -68.4089 -3.6789 TIMING: 41389000 CPU: 3976.44, 0.00857716/step Wall: 3976.44, 0.00857716/step, 20.5161 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41389000 1871.7824 10200.3417 6840.2242 77.8828 -67856.4880 -583.8150 0.0000 0.0000 21912.7599 -27537.3119 309.6603 -49450.0718 -27370.4554 309.0370 -19.7827 -19.9648 311356.4889 7.7582 7.3046 LDB: ============= START OF LOAD BALANCING ============== 3979.53 LDB: ============== END OF LOAD BALANCING =============== 3979.53 LDB: =============== DONE WITH MIGRATION ================ 3979.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3979.88 LDB: Largest compute 138 load 0.037751 is 12.4% of average load 0.303762 LDB: Average compute 0.010210 is 3.4% of average load 0.303762 LDB: TIME 3979.88 LOAD: AVG 0.303762 MAX 0.335411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3979.89 LOAD: AVG 0.303762 MAX 0.335411 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3979.89 LOAD: AVG 0.303762 MAX 0.320337 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3979.89 LDB: =============== DONE WITH MIGRATION ================ 3979.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41389500 -128.554 154.492 316.036 154.492 -308.698 -226.611 316.036 -226.611 -282.048 GPRESSURE: 41389500 -134.187 339.574 340.761 40.355 -272.69 -119.07 131.697 -106.974 -153.677 PRESSAVG: 41389500 -20.4564 58.8838 -5.79489 58.8838 -9.15761 -28.9816 -5.79489 -28.9816 28.1275 GPRESSAVG: 41389500 -22.5311 58.668 -6.06228 56.272 -6.2011 -26.7186 -5.81303 -29.8899 27.6723 TIMING: 41389500 CPU: 3980.74, 0.00859793/step Wall: 3980.74, 0.00859793/step, 20.5646 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41389500 1853.2380 10245.2655 6851.8803 85.1861 -67564.7269 -822.1999 0.0000 0.0000 21889.5717 -27461.7852 309.3326 -49351.3569 -27285.0992 308.5706 -239.7666 -186.8512 311426.4157 -0.4955 -0.3533 PRESSURE: 41390000 -179.824 -337.549 -13.4043 -337.549 43.3044 239.711 -13.4043 239.711 141.505 GPRESSURE: 41390000 -121.987 -326.348 175.768 -284.836 84.0621 217.936 219.552 -75.211 109.564 PRESSAVG: 41390000 -61.9286 17.7437 -1.53278 17.7437 89.0462 -30.5909 -1.53278 -30.5909 22.0244 GPRESSAVG: 41390000 -62.4169 18.8091 -1.94394 17.3382 87.3369 -29.6913 -0.482888 -29.0773 22.1681 TIMING: 41390000 CPU: 3985, 0.00853416/step Wall: 3985, 0.00853416/step, 20.4109 hours remaining, 3784.609375 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: 41390000 1825.2945 10284.8917 6835.6755 81.6027 -67341.9878 -767.6040 0.0000 0.0000 21839.6945 -27242.4328 308.6278 -49082.1274 -27070.0918 309.6769 1.6619 23.8795 312142.7939 16.3807 15.6960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41390000 WRITING COORDINATES TO DCD FILE AT STEP 41390000 WRITING COORDINATES TO RESTART FILE AT STEP 41390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41390500 -72.166 -421.933 3.95883 -421.933 -168.678 325.029 3.95883 325.029 310.426 GPRESSURE: 41390500 -28.7799 -398.798 47.9903 -161.322 -69.8811 306.536 -47.0635 341.614 227.122 PRESSAVG: 41390500 -8.32055 -30.4917 -10.9926 -30.4917 43.9826 1.90352 -10.9926 1.90352 9.27668 GPRESSAVG: 41390500 -7.81281 -30.5092 -11.978 -33.0224 44.3122 1.58231 -11.7049 0.458917 10.6189 TIMING: 41390500 CPU: 3989.3, 0.00860258/step Wall: 3989.3, 0.00860258/step, 20.5733 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41390500 1867.9766 10324.6145 6869.2325 95.1234 -67781.9471 -410.0095 0.0000 0.0000 21989.3382 -27045.6714 310.7424 -49035.0096 -26867.6184 310.0324 23.1940 42.8202 311565.8440 14.9796 15.7061 LDB: ============= START OF LOAD BALANCING ============== 3993.23 LDB: ============== END OF LOAD BALANCING =============== 3993.23 LDB: =============== DONE WITH MIGRATION ================ 3993.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3993.59 LDB: Largest compute 131 load 0.040202 is 13.2% of average load 0.304152 LDB: Average compute 0.010204 is 3.4% of average load 0.304152 LDB: TIME 3993.59 LOAD: AVG 0.304152 MAX 0.328157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 3993.6 LOAD: AVG 0.304152 MAX 0.328157 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 3993.6 LOAD: AVG 0.304152 MAX 0.320681 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 3993.6 LDB: =============== DONE WITH MIGRATION ================ 3993.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41391000 -402.48 -259.468 168.908 -259.468 -179.377 198.269 168.908 198.269 26.1879 GPRESSURE: 41391000 -510.34 47.6028 131.915 -211.41 25.1821 213.718 -86.5936 227.414 19.3054 PRESSAVG: 41391000 -25.1402 63.9052 -13.0624 63.9052 -1.61698 -12.1404 -13.0624 -12.1404 -13.0678 GPRESSAVG: 41391000 -26.441 65.2034 -13.9818 63.6296 -1.13204 -11.6595 -12.4369 -9.99052 -13.6326 TIMING: 41391000 CPU: 3993.6, 0.0085923/step Wall: 3993.6, 0.0085923/step, 20.5475 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41391000 1859.8110 10499.9802 6836.2307 78.2960 -67693.5322 -518.0963 0.0000 0.0000 21981.6873 -26955.6234 310.6343 -48937.3107 -26779.8802 311.4099 -185.2231 -155.2843 312218.3549 -13.2750 -13.7352 PRESSURE: 41391500 -207.633 24.8641 -15.4561 24.8641 358.78 1.26078 -15.4561 1.26078 174.642 GPRESSURE: 41391500 -87.3936 42.6227 -46.599 -1.34066 257.501 27.4708 64.7835 23.0679 193.652 PRESSAVG: 41391500 -1.36844 50.0768 -12.0456 50.0768 -21.3112 -48.2606 -12.0456 -48.2606 14.6646 GPRESSAVG: 41391500 0.323321 48.6694 -12.7674 52.2241 -20.8442 -49.0539 -10.2616 -48.7712 12.5298 TIMING: 41391500 CPU: 3997.87, 0.0085405/step Wall: 3997.87, 0.0085405/step, 20.4225 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41391500 1835.8650 10427.6471 6841.0928 78.0521 -67783.6533 -475.0443 0.0000 0.0000 22028.7882 -27047.2524 311.2999 -49076.0405 -26876.1354 311.3386 108.5961 121.2530 311724.2835 -2.6717 -2.6637 PRESSURE: 41392000 8.93594 -228.771 252.412 -228.771 -109.038 157.839 252.412 157.839 -132.498 GPRESSURE: 41392000 -75.2759 -117.256 230.059 -209.541 -46.7171 151.877 94.0565 -17.3501 -34.5201 PRESSAVG: 41392000 10.5124 67.9408 57.8899 67.9408 13.8327 20.0358 57.8899 20.0358 -17.9981 GPRESSAVG: 41392000 9.61646 69.1104 59.6625 68.324 13.6582 19.5991 56.6948 20.8657 -19.927 TIMING: 41392000 CPU: 4002.14, 0.0085285/step Wall: 4002.14, 0.0085285/step, 20.3926 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41392000 1864.0700 10348.6394 6853.4810 86.5734 -67762.5535 -656.7771 0.0000 0.0000 21897.6882 -27368.8786 309.4473 -49266.5668 -27188.3112 310.5348 -77.5334 -52.1711 312852.3295 2.1157 1.1159 LDB: ============= START OF LOAD BALANCING ============== 4006.95 LDB: ============== END OF LOAD BALANCING =============== 4006.95 LDB: =============== DONE WITH MIGRATION ================ 4006.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4007.29 LDB: Largest compute 2951 load 0.039821 is 13.5% of average load 0.295719 LDB: Average compute 0.010166 is 3.4% of average load 0.295719 LDB: TIME 4007.29 LOAD: AVG 0.295719 MAX 0.324147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4007.29 LOAD: AVG 0.295719 MAX 0.324147 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4007.29 LOAD: AVG 0.295719 MAX 0.311465 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4007.3 LDB: =============== DONE WITH MIGRATION ================ 4007.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41392500 159.469 -120.103 -51.824 -120.103 -46.6698 -9.3486 -51.824 -9.3486 91.9241 GPRESSURE: 41392500 69.8473 -59.6152 -197.992 -184.053 15.5085 -115.455 -231.449 5.43934 128.7 PRESSAVG: 41392500 -8.92314 -19.8113 -42.293 -19.8113 -5.66692 -57.0359 -42.293 -57.0359 -3.17793 GPRESSAVG: 41392500 -9.71168 -20.3908 -40.0802 -19.584 -5.13557 -55.626 -40.793 -56.6496 -2.54138 TIMING: 41392500 CPU: 4006.43, 0.0085985/step Wall: 4006.43, 0.0085985/step, 20.5588 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41392500 1882.9033 10480.2933 6843.8774 86.8300 -68013.4941 -468.6133 0.0000 0.0000 22039.2844 -27148.9190 311.4483 -49188.2034 -26966.0100 310.3021 68.2412 71.3520 311266.4449 -5.9227 -5.7962 PRESSURE: 41393000 2.34876 403.384 15.7442 403.384 -231.608 140.519 15.7442 140.519 489.682 GPRESSURE: 41393000 68.002 409.894 -61.2276 420.317 -277.751 108.895 12.2635 49.0473 485.779 PRESSAVG: 41393000 31.6803 -15.6938 -6.9485 -15.6938 9.53246 18.8122 -6.9485 18.8122 5.13822 GPRESSAVG: 41393000 30.7198 -13.2076 -4.33643 -17.6595 10.4576 17.4638 -6.40534 18.9199 4.24696 TIMING: 41393000 CPU: 4010.68, 0.00849988/step Wall: 4010.68, 0.00849988/step, 20.3218 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41393000 1933.7730 10310.5813 6889.5563 82.0278 -67710.3744 -612.0139 0.0000 0.0000 22068.1530 -27038.2968 311.8562 -49106.4497 -26862.3053 311.5836 86.8075 92.0102 311888.8748 15.4503 15.1414 PRESSURE: 41393500 509.44 158.621 -201.629 158.621 -365.915 51.5318 -201.629 51.5318 -328.012 GPRESSURE: 41393500 455.668 167.461 -197.63 338.41 -285.076 -13.6006 1.34867 179.881 -337.508 PRESSAVG: 41393500 37.171 21.5252 -15.4051 21.5252 -68.7388 -6.89911 -15.4051 -6.89911 2.98087 GPRESSAVG: 41393500 37.3841 22.2676 -16.7799 22.4472 -69.4703 -7.75533 -15.1241 -3.87897 3.0987 TIMING: 41393500 CPU: 4014.96, 0.00854736/step Wall: 4014.96, 0.00854735/step, 20.4341 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41393500 1818.3692 10469.2445 6891.2992 71.3334 -67948.5443 -369.0883 0.0000 0.0000 21926.9562 -27140.4302 309.8609 -49067.3864 -26963.5224 310.1255 -61.4956 -55.6388 312629.0611 -9.5290 -9.6625 LDB: ============= START OF LOAD BALANCING ============== 4020.62 LDB: ============== END OF LOAD BALANCING =============== 4020.62 LDB: =============== DONE WITH MIGRATION ================ 4020.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4020.97 LDB: Largest compute 754 load 0.039412 is 13.0% of average load 0.302228 LDB: Average compute 0.010193 is 3.4% of average load 0.302228 LDB: TIME 4020.97 LOAD: AVG 0.302228 MAX 0.331586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4020.97 LOAD: AVG 0.302228 MAX 0.331586 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4020.98 LOAD: AVG 0.302228 MAX 0.318484 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4020.98 LDB: =============== DONE WITH MIGRATION ================ 4020.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41394000 -121.614 -149.009 30.3709 -149.009 -265.455 244.476 30.3709 244.476 71.2775 GPRESSURE: 41394000 -137.763 -368.355 157.158 -217.733 -221.711 239.187 259.486 270.563 22.5682 PRESSAVG: 41394000 40.1609 18.3847 -11.8457 18.3847 -62.6463 -8.41151 -11.8457 -8.41151 -17.0187 GPRESSAVG: 41394000 43.5717 18.6627 -12.1623 19.2073 -63.1689 -7.46652 -12.0345 -9.50484 -16.9434 TIMING: 41394000 CPU: 4019.26, 0.00859795/step Wall: 4019.26, 0.00859795/step, 20.5539 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41394000 1840.2813 10386.7605 6892.7991 85.9703 -67764.3808 -613.3510 0.0000 0.0000 21910.6439 -27261.2766 309.6304 -49171.9205 -27082.5117 310.6128 -105.2637 -112.3018 311532.3939 -13.1680 -12.1802 PRESSURE: 41394500 -254.609 142.664 -21.5326 142.664 558.631 -340.295 -21.5326 -340.295 -791.418 GPRESSURE: 41394500 -347.98 -16.2204 -57.5418 20.129 556.634 -181.439 -57.1886 -243.526 -717.885 PRESSAVG: 41394500 65.7446 34.177 17.3317 34.177 -24.6187 29.0723 17.3317 29.0723 9.8256 GPRESSAVG: 41394500 64.0081 28.7791 17.2588 35.9917 -26.1711 29.4295 15.6582 28.6542 10.1794 TIMING: 41394500 CPU: 4023.51, 0.00850791/step Wall: 4023.51, 0.00850791/step, 20.3375 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41394500 1908.2065 10389.9327 6836.2364 80.7083 -67605.4279 -843.7715 0.0000 0.0000 21945.3688 -27288.7467 310.1211 -49234.1156 -27118.4214 309.7822 -162.4655 -169.7437 311841.0474 16.9838 16.0055 WRITING COORDINATES TO DCD FILE AT STEP 41395000 WRITING COORDINATES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41395000 149.515 -126.107 48.344 -126.107 -107.476 233.684 48.344 233.684 -383.55 GPRESSURE: 41395000 73.4871 -135.605 -37.841 -47.2642 -20.5578 231.347 29.9432 143.731 -327.05 PRESSAVG: 41395000 66.6134 12.0396 -45.5833 12.0396 -51.632 -25.3422 -45.5833 -25.3422 -17.1151 GPRESSAVG: 41395000 68.0207 14.3063 -43.9041 9.48338 -54.2714 -25.1028 -44.6795 -24.093 -18.002 TIMING: 41395000 CPU: 4027.86, 0.00869241/step Wall: 4027.86, 0.00869241/step, 20.7773 hours remaining, 3784.609375 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: 41395000 1856.2895 10363.3525 6911.3960 80.2484 -67807.7340 -610.4679 0.0000 0.0000 21948.3100 -27258.6055 310.1627 -49206.9156 -27089.8163 310.7075 -113.8372 -91.3736 310847.7267 -0.7112 -1.4176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41395000 PRESSURE: 41395500 65.1415 -351.643 -232.18 -351.643 -309.241 -506.098 -232.18 -506.098 -597.539 GPRESSURE: 41395500 63.8353 -369.692 -354.363 -470.336 -268.677 -407.718 -116.034 -455.292 -543.018 PRESSAVG: 41395500 3.13375 26.9628 40.7291 26.9628 33.6331 -34.0767 40.7291 -34.0767 -21.1512 GPRESSAVG: 41395500 4.39447 26.6418 40.958 27.2282 32.3635 -33.1048 38.1304 -34.9714 -20.7868 TIMING: 41395500 CPU: 4032.18, 0.00865212/step Wall: 4032.18, 0.00865212/step, 20.6798 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41395500 1897.6291 10308.7658 6834.6506 84.6071 -67625.3627 -527.8679 0.0000 0.0000 21755.9413 -27271.6369 307.4442 -49027.5781 -27101.3040 309.4184 -280.5461 -249.2865 311369.2417 5.2052 5.3237 LDB: ============= START OF LOAD BALANCING ============== 4034.42 LDB: ============== END OF LOAD BALANCING =============== 4034.42 LDB: =============== DONE WITH MIGRATION ================ 4034.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4034.78 LDB: Largest compute 2950 load 0.041878 is 13.7% of average load 0.305898 LDB: Average compute 0.010194 is 3.3% of average load 0.305898 LDB: TIME 4034.79 LOAD: AVG 0.305898 MAX 0.333223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4034.79 LOAD: AVG 0.305898 MAX 0.333223 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4034.79 LOAD: AVG 0.305898 MAX 0.322576 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4034.8 LDB: =============== DONE WITH MIGRATION ================ 4034.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41396000 -234.395 452.647 -50.4783 452.647 37.9323 184.876 -50.4783 184.876 -509.854 GPRESSURE: 41396000 -176.987 355.766 -13.5664 529.617 11.0182 125.322 -4.72822 102.645 -474.576 PRESSAVG: 41396000 4.05043 77.804 72.249 77.804 -63.4085 -44.9732 72.249 -44.9732 28.637 GPRESSAVG: 41396000 7.14926 77.4422 72.4181 77.1443 -62.6675 -46.0697 74.0931 -43.6767 27.425 TIMING: 41396000 CPU: 4036.5, 0.00863936/step Wall: 4036.5, 0.00863936/step, 20.6481 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41396000 1891.9350 10306.5861 6816.9255 97.9962 -67686.9924 -730.6061 0.0000 0.0000 22021.9814 -27282.1744 311.2037 -49304.1558 -27117.7406 310.2904 -235.4387 -213.5150 312442.3996 -10.2404 -9.3644 PRESSURE: 41396500 -324.237 161.071 -219.433 161.071 167.089 9.58633 -219.433 9.58633 233.534 GPRESSURE: 41396500 -240.183 33.0963 -201.501 226.117 156.544 -38.8386 -110.941 9.15027 212.134 PRESSAVG: 41396500 9.6188 32.0721 3.65751 32.0721 21.9872 26.7858 3.65751 26.7858 -46.7427 GPRESSAVG: 41396500 9.97258 33.3247 3.50165 30.7276 20.6101 28.4065 4.10773 28.1537 -46.2464 TIMING: 41396500 CPU: 4040.77, 0.00854191/step Wall: 4040.77, 0.00854191/step, 20.414 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41396500 1856.9995 10386.3852 6859.6992 85.8173 -67593.6411 -815.4846 0.0000 0.0000 21823.7660 -27396.4585 308.4027 -49220.2245 -27225.9406 310.1617 25.4619 42.8317 311514.2893 -5.0456 -5.2212 PRESSURE: 41397000 -133.733 -37.4262 2.0302 -37.4262 -219.775 302.263 2.0302 302.263 -204.292 GPRESSURE: 41397000 -250.471 65.4215 126.162 -109.985 -62.79 389.674 -163.63 183.817 -236.282 PRESSAVG: 41397000 -29.2384 30.7479 40.1973 30.7479 -43.7501 -4.73306 40.1973 -4.73306 17.5655 GPRESSAVG: 41397000 -28.1117 33.9349 37.1575 30.7511 -43.3973 -5.16554 41.3297 -5.14429 16.6165 TIMING: 41397000 CPU: 4045.06, 0.00857674/step Wall: 4045.06, 0.00857674/step, 20.496 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41397000 1908.1779 10412.1591 6802.1837 71.9516 -67872.6235 -545.8354 0.0000 0.0000 21916.7691 -27307.2175 309.7169 -49223.9866 -27148.4021 309.8387 -185.9331 -183.1811 312270.1183 -18.4743 -18.2975 LDB: ============= START OF LOAD BALANCING ============== 4048.18 LDB: ============== END OF LOAD BALANCING =============== 4048.18 LDB: =============== DONE WITH MIGRATION ================ 4048.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4048.53 LDB: Largest compute 952 load 0.039716 is 13.4% of average load 0.296411 LDB: Average compute 0.010162 is 3.4% of average load 0.296411 LDB: TIME 4048.53 LOAD: AVG 0.296411 MAX 0.320781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4048.53 LOAD: AVG 0.296411 MAX 0.320781 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4048.53 LOAD: AVG 0.296411 MAX 0.312458 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4048.54 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4048.54 PRESSURE: 41397500 448.366 -143.947 -150.861 -143.947 -801.793 96.2752 -150.861 96.2752 -53.0998 GPRESSURE: 41397500 325.853 -112.582 -131.283 -33.383 -681.643 256.833 -316.412 -29.402 70.3136 PRESSAVG: 41397500 18.112 27.3446 -1.5611 27.3446 -21.8023 16.8415 -1.5611 16.8415 6.8346 GPRESSAVG: 41397500 17.5835 26.6536 0.249024 26.3242 -21.4592 18.2282 -2.07404 15.7041 6.09783 TIMING: 41397500 CPU: 4049.33, 0.00853468/step Wall: 4049.33, 0.00853468/step, 20.3943 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41397500 1929.3944 10427.5152 6838.8923 88.4937 -67711.1700 -601.0013 0.0000 0.0000 21839.6443 -27188.2314 308.6270 -49027.8756 -27012.5560 310.1958 -135.5091 -95.1589 310983.4777 1.0481 0.7407 PRESSURE: 41398000 200.578 -43.1622 273.258 -43.1622 -871.064 119.495 273.258 119.495 -44.8962 GPRESSURE: 41398000 189.168 -207.573 389.004 9.48008 -601.075 18.8233 210.002 49.5214 -216.546 PRESSAVG: 41398000 0.158832 -20.7667 25.5114 -20.7667 14.1507 57.3891 25.5114 57.3891 26.5971 GPRESSAVG: 41398000 1.14331 -21.2102 23.3784 -19.5864 13.571 54.9682 26.5092 60.4131 28.3076 TIMING: 41398000 CPU: 4053.59, 0.0085246/step Wall: 4053.59, 0.0085246/step, 20.369 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41398000 1913.6602 10335.0191 6847.8237 78.4952 -67690.3288 -661.5716 0.0000 0.0000 22100.1789 -27076.7233 312.3088 -49176.9022 -26897.3876 310.5624 -238.4608 -209.4843 312039.5232 13.6355 14.3406 PRESSURE: 41398500 170.828 78.7525 300.339 78.7525 -652.133 24.3428 300.339 24.3428 329.655 GPRESSURE: 41398500 84.9754 33.3893 93.0791 200.647 -511.34 -29.5881 416.977 63.1752 346.469 PRESSAVG: 41398500 29.7339 19.7014 6.65642 19.7014 -9.31809 73.5566 6.65642 73.5566 1.82693 GPRESSAVG: 41398500 31.9144 17.1124 7.0527 18.4861 -8.62363 73.9119 5.73644 74.8943 2.434 TIMING: 41398500 CPU: 4057.83, 0.00848526/step Wall: 4057.83, 0.00848526/step, 20.2739 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41398500 1889.1879 10370.1561 6875.9867 81.3841 -67636.3027 -564.1508 0.0000 0.0000 22027.8351 -26955.9036 311.2865 -48983.7387 -26783.3697 311.4934 -50.5502 -26.6317 311476.1601 7.4142 8.5749 LDB: ============= START OF LOAD BALANCING ============== 4061.75 LDB: ============== END OF LOAD BALANCING =============== 4061.75 LDB: =============== DONE WITH MIGRATION ================ 4061.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4062.11 LDB: Largest compute 2951 load 0.041112 is 13.5% of average load 0.304398 LDB: Average compute 0.010182 is 3.3% of average load 0.304398 LDB: TIME 4062.11 LOAD: AVG 0.304398 MAX 0.347808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4062.12 LOAD: AVG 0.304398 MAX 0.347808 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4062.12 LOAD: AVG 0.304398 MAX 0.321048 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4062.12 LDB: =============== DONE WITH MIGRATION ================ 4062.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 41399000 45.1692 445.829 -131.243 445.829 -430.973 6.98024 -131.243 6.98024 -220.151 GPRESSURE: 41399000 50.2758 358.511 35.4576 308.368 -289.961 122.223 -121.416 -42.704 -236.505 PRESSAVG: 41399000 93.5986 10.3326 -20.6767 10.3326 -67.9091 68.4613 -20.6767 68.4613 10.727 GPRESSAVG: 41399000 94.8683 11.5401 -20.1105 10.8333 -67.4096 69.3186 -20.7798 68.3528 10.7926 TIMING: 41399000 CPU: 4062.12, 0.00856354/step Wall: 4062.12, 0.00856354/step, 20.4597 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41399000 1910.6905 10263.6633 6861.3104 82.9217 -67694.6254 -577.0608 0.0000 0.0000 21884.7061 -27268.3941 309.2638 -49153.1002 -27093.0493 310.6407 -201.9848 -158.7302 311839.3790 12.1388 12.7505 PRESSURE: 41399500 -295.491 -233.707 -0.117942 -233.707 -324.531 359.166 -0.117942 359.166 230.958 GPRESSURE: 41399500 -386.031 -253.761 -65.9118 -267.034 -213.193 342.624 173.275 235.403 224.682 PRESSAVG: 41399500 0.903773 2.25694 91.0839 2.25694 27.8281 -39.0412 91.0839 -39.0412 25.1187 GPRESSAVG: 41399500 2.20667 5.87735 88.499 1.192 26.3748 -37.0446 88.3678 -39.8124 26.8917 TIMING: 41399500 CPU: 4066.41, 0.00859129/step Wall: 4066.41, 0.00859129/step, 20.5248 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41399500 1879.8943 10344.4463 6853.0852 92.0917 -68003.7473 -526.3423 0.0000 0.0000 21803.4190 -27557.1531 308.1151 -49360.5721 -27386.4651 309.7657 -129.6881 -124.8475 311128.3725 17.9502 18.4911 WRITING COORDINATES TO DCD FILE AT STEP 41400000 WRITING COORDINATES TO RESTART FILE AT STEP 41400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41400000 107.62 280.97 -201.955 280.97 -165.447 191.497 -201.955 191.497 62.3949 GPRESSURE: 41400000 226.449 323.991 -145.167 174.048 -253.873 204.292 -292.362 124.704 48.7366 PRESSAVG: 41400000 36.2611 27.78 37.812 27.78 -32.3889 -5.04904 37.812 -5.04904 27.1801 GPRESSAVG: 41400000 36.306 26.1268 36.9328 26.6039 -30.6734 -6.97513 38.2733 -3.27071 26.0306 TIMING: 41400000 CPU: 4070.73, 0.0086274/step Wall: 4070.73, 0.0086274/step, 20.6099 hours remaining, 3784.609375 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: 41400000 1876.9399 10254.6097 6852.6040 90.4530 -68016.2077 -400.2472 0.0000 0.0000 21840.2221 -27501.6263 308.6352 -49341.8484 -27324.0836 308.5953 1.5227 7.1041 312016.8748 10.3508 10.5544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41400000 LDB: ============= START OF LOAD BALANCING ============== 4075.56 LDB: ============== END OF LOAD BALANCING =============== 4075.56 LDB: =============== DONE WITH MIGRATION ================ 4075.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4075.91 LDB: Largest compute 2951 load 0.040657 is 13.7% of average load 0.297125 LDB: Average compute 0.010212 is 3.4% of average load 0.297125 LDB: TIME 4075.91 LOAD: AVG 0.297125 MAX 0.331219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4075.91 LOAD: AVG 0.297125 MAX 0.331219 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4075.91 LOAD: AVG 0.297125 MAX 0.313282 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4075.92 LDB: =============== DONE WITH MIGRATION ================ 4075.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41400500 386.579 98.7067 -229.364 98.7067 198.09 -61.8943 -229.364 -61.8943 58.0778 GPRESSURE: 41400500 302.678 64.8038 -234.632 -48.939 243.023 -56.2049 -216.777 -42.2038 147.848 PRESSAVG: 41400500 8.90754 49.0262 43.3265 49.0262 -48.1833 46.2183 43.3265 46.2183 5.43116 GPRESSAVG: 41400500 9.47734 46.7229 43.3936 50.3223 -48.4748 45.533 40.0182 46.1353 7.93649 TIMING: 41400500 CPU: 4075.04, 0.00863091/step Wall: 4075.04, 0.00863091/step, 20.6171 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41400500 1887.9461 10337.8027 6911.6774 85.4289 -67790.6398 -618.8685 0.0000 0.0000 21770.9631 -27415.6900 307.6565 -49186.6532 -27249.3775 309.2510 214.2490 231.1830 310933.8832 -11.2815 -10.3537 PRESSURE: 41401000 -329.343 -143.975 -448.746 -143.975 -296.027 90.9006 -448.746 90.9006 96.6382 GPRESSURE: 41401000 -285.752 -176.093 -447.302 -89.0643 -221.249 -44.914 -523.701 133.594 64.2323 PRESSAVG: 41401000 9.68836 -54.4641 -19.6659 -54.4641 6.8328 -13.6239 -19.6659 -13.6239 4.07961 GPRESSAVG: 41401000 10.733 -53.6082 -20.2829 -56.5245 6.63217 -13.1594 -17.5237 -11.7611 3.67626 TIMING: 41401000 CPU: 4079.33, 0.00856934/step Wall: 4079.33, 0.00856934/step, 20.4688 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41401000 1916.5127 10425.9247 6811.5579 82.1196 -67670.3124 -575.1554 0.0000 0.0000 21786.4453 -27222.9075 307.8753 -49009.3528 -27043.6801 310.0112 -176.2439 -147.5895 313045.7291 6.8669 7.0138 PRESSURE: 41401500 -45.2216 -209.683 -348.438 -209.683 77.1339 380.752 -348.438 380.752 1056.3 GPRESSURE: 41401500 36.6661 -110.26 -460.394 18.379 51.9016 285.52 -494.581 519.698 1091.66 PRESSAVG: 41401500 17.4969 -9.76947 -66.9391 -9.76947 43.9371 65.2049 -66.9391 65.2049 -4.27429 GPRESSAVG: 41401500 18.8662 -9.32176 -66.958 -9.1482 45.554 63.6075 -65.439 64.689 -3.92988 TIMING: 41401500 CPU: 4083.59, 0.00852577/step Wall: 4083.59, 0.00852577/step, 20.3636 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41401500 1887.0433 10367.3150 6818.6532 76.4585 -67844.6304 -636.1300 0.0000 0.0000 21879.9926 -27451.2978 309.1972 -49331.2904 -27279.4184 310.6446 362.7388 393.4109 310561.7054 19.0532 20.1634 LDB: ============= START OF LOAD BALANCING ============== 4089.25 LDB: ============== END OF LOAD BALANCING =============== 4089.25 LDB: =============== DONE WITH MIGRATION ================ 4089.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4089.59 LDB: Largest compute 952 load 0.042627 is 14.3% of average load 0.297932 LDB: Average compute 0.010223 is 3.4% of average load 0.297932 LDB: TIME 4089.59 LOAD: AVG 0.297932 MAX 0.326621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4089.59 LOAD: AVG 0.297932 MAX 0.326621 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4089.6 LOAD: AVG 0.297932 MAX 0.314149 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4089.6 LDB: =============== DONE WITH MIGRATION ================ 4089.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41402000 407.886 188.872 150.998 188.872 -401.656 -77.2447 150.998 -77.2447 189.722 GPRESSURE: 41402000 487.149 -196.277 107.696 149.895 -321.081 -127.859 77.7867 -11.9229 125.437 PRESSAVG: 41402000 -37.1376 -11.7971 -41.9769 -11.7971 62.4338 -40.97 -41.9769 -40.97 5.04884 GPRESSAVG: 41402000 -35.7591 -11.5171 -41.6645 -11.1568 62.832 -39.7536 -41.156 -42.7246 4.31966 TIMING: 41402000 CPU: 4087.88, 0.00857779/step Wall: 4087.88, 0.00857779/step, 20.4866 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41402000 1886.9135 10286.7551 6817.6349 70.2258 -67637.2267 -661.1650 0.0000 0.0000 21723.4854 -27513.3771 306.9855 -49236.8624 -27350.7076 308.9133 65.3173 97.1685 310723.6715 10.1150 10.4642 PRESSURE: 41402500 -188.294 263.404 -288.019 263.404 -462.086 24.2068 -288.019 24.2068 -37.3029 GPRESSURE: 41402500 -84.8651 403.502 -255.703 186.156 -427.9 -89.1364 -105.854 43.5654 -140.26 PRESSAVG: 41402500 -47.4896 -31.5071 -43.4786 -31.5071 45.6068 48.3749 -43.4786 48.3749 19.4129 GPRESSAVG: 41402500 -47.7162 -33.095 -45.1567 -31.9062 47.3463 47.6785 -41.0625 48.1855 19.2361 TIMING: 41402500 CPU: 4092.14, 0.0085264/step Wall: 4092.14, 0.00852641/step, 20.3627 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41402500 1923.7166 10325.0705 6876.4532 78.6996 -67925.9712 -603.3584 0.0000 0.0000 21825.5484 -27499.8413 308.4278 -49325.3897 -27330.3883 308.7184 -229.2279 -217.6752 311045.7993 5.8434 6.2888 PRESSURE: 41403000 337.74 281.718 -78.7716 281.718 778.946 306.425 -78.7716 306.425 -132.849 GPRESSURE: 41403000 160.03 342.465 -75.1875 193.339 733.841 226.055 -45.4371 -9.66249 117.241 PRESSAVG: 41403000 38.8756 -12.3699 -37.5884 -12.3699 -7.97262 15.9394 -37.5884 15.9394 -10.7407 GPRESSAVG: 41403000 39.7446 -8.87149 -38.2059 -13.7671 -8.28516 15.1639 -36.7219 15.2346 -11.512 TIMING: 41403000 CPU: 4096.43, 0.00857496/step Wall: 4096.43, 0.00857496/step, 20.4775 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41403000 1839.6004 10342.6407 6857.5278 85.0579 -67810.8071 -473.4538 0.0000 0.0000 22147.3236 -27012.1104 312.9750 -49159.4340 -26847.7346 309.9729 327.9454 337.0374 311997.4855 6.7208 6.6492 PRESSURE: 41403500 -219.22 71.7563 -556.05 71.7563 -207 244.698 -556.05 244.698 224.949 GPRESSURE: 41403500 -99.2411 1.92785 -458.121 116.502 -222.052 237.153 -407.951 332.391 158.299 PRESSAVG: 41403500 3.58569 10.5749 8.64332 10.5749 -66.1384 34.9319 8.64332 34.9319 8.2202 GPRESSAVG: 41403500 3.68388 9.04947 9.10248 9.98738 -66.3373 35.9917 9.39447 36.5552 7.11338 TIMING: 41403500 CPU: 4100.65, 0.00845199/step Wall: 4100.65, 0.00845199/step, 20.1826 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41403500 1908.3193 10430.2158 6888.7632 84.2449 -67670.8059 -700.4556 0.0000 0.0000 22166.8984 -26892.8199 313.2516 -49059.7183 -26729.1873 311.9071 -67.0906 -54.3313 310644.5846 -18.1108 -18.5133 LDB: ============= START OF LOAD BALANCING ============== 4102.89 LDB: ============== END OF LOAD BALANCING =============== 4102.89 LDB: =============== DONE WITH MIGRATION ================ 4102.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4103.23 LDB: Largest compute 2942 load 0.036620 is 12.3% of average load 0.297078 LDB: Average compute 0.010213 is 3.4% of average load 0.297078 LDB: TIME 4103.23 LOAD: AVG 0.297078 MAX 0.325548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4103.24 LOAD: AVG 0.297078 MAX 0.325548 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4103.24 LOAD: AVG 0.297078 MAX 0.312915 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4103.24 LDB: =============== DONE WITH MIGRATION ================ 4103.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41404000 -42.9782 183.195 266.3 183.195 177.088 -85.9165 266.3 -85.9165 -231.688 GPRESSURE: 41404000 -61.12 75.0045 101.997 -34.6937 117.354 -191.611 171.491 5.78656 -139.79 PRESSAVG: 41404000 28.1498 -56.9059 18.9269 -56.9059 -3.64163 28.7214 18.9269 28.7214 18.3778 GPRESSAVG: 41404000 27.6146 -57.7794 19.8181 -57.5325 -3.51955 27.9221 19.1122 27.0538 18.2183 TIMING: 41404000 CPU: 4104.95, 0.00858809/step Wall: 4104.95, 0.00858809/step, 20.5064 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41404000 1833.2004 10331.7755 6889.0023 92.4761 -67864.5311 -459.1070 0.0000 0.0000 22163.8475 -27013.3364 313.2085 -49177.1839 -26839.9651 312.2841 -32.5260 -27.8520 311096.6928 14.2953 14.1044 PRESSURE: 41404500 141.896 95.232 663.547 95.232 -297.181 -294.328 663.547 -294.328 -110.079 GPRESSURE: 41404500 203.549 -3.96651 499.642 -3.60567 -179.795 -427.856 602.14 -147.448 -249.344 PRESSAVG: 41404500 -52.1583 -23.409 8.29615 -23.409 -32.1541 24.1916 8.29615 24.1916 10.8191 GPRESSAVG: 41404500 -52.4577 -22.6842 7.98369 -21.5372 -30.8802 25.2434 7.93553 23.8538 9.32016 TIMING: 41404500 CPU: 4109.23, 0.00856962/step Wall: 4109.23, 0.00856962/step, 20.4612 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41404500 1856.0814 10345.8604 6863.6929 96.2402 -67586.2043 -752.0426 0.0000 0.0000 21996.5489 -27179.8231 310.8443 -49176.3720 -27007.1469 310.1079 -88.4550 -75.1967 311056.7917 -24.4977 -24.6726 WRITING COORDINATES TO DCD FILE AT STEP 41405000 WRITING COORDINATES TO RESTART FILE AT STEP 41405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41405000 8.54809 -176.198 186.549 -176.198 -15.0392 -285.82 186.549 -285.82 -291.582 GPRESSURE: 41405000 168.158 -118.804 107.112 -144.016 -112.052 -226.991 109.873 -273.883 -249.049 PRESSAVG: 41405000 -16.4904 23.5086 74.2858 23.5086 4.96085 -39.8346 74.2858 -39.8346 -12.0252 GPRESSAVG: 41405000 -15.2643 22.9015 73.7966 24.5185 6.5509 -39.5431 74.0167 -39.1961 -12.435 TIMING: 41405000 CPU: 4113.52, 0.00857954/step Wall: 4113.52, 0.00857954/step, 20.4837 hours remaining, 3784.609375 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: 41405000 1895.2778 10313.8747 6806.9332 84.8249 -67966.8743 -520.0492 0.0000 0.0000 21970.9630 -27415.0500 310.4828 -49386.0130 -27243.0569 310.7455 -99.3576 -64.3143 311633.0405 -7.8516 -7.0495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41405000 LDB: ============= START OF LOAD BALANCING ============== 4116.63 LDB: ============== END OF LOAD BALANCING =============== 4116.63 LDB: =============== DONE WITH MIGRATION ================ 4116.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4116.97 LDB: Largest compute 952 load 0.038849 is 13.1% of average load 0.296418 LDB: Average compute 0.010168 is 3.4% of average load 0.296418 LDB: TIME 4116.97 LOAD: AVG 0.296418 MAX 0.323647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4116.97 LOAD: AVG 0.296418 MAX 0.323647 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4116.98 LOAD: AVG 0.296418 MAX 0.312653 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4116.98 LDB: =============== DONE WITH MIGRATION ================ 4116.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41405500 -849.6 -110.674 -213.763 -110.674 166.525 -194.76 -213.763 -194.76 -438.13 GPRESSURE: 41405500 -868.881 -87.1444 -261.534 -247.542 274.43 20.2145 -269.521 -242.669 -431.757 PRESSAVG: 41405500 -27.394 -0.022515 2.77433 -0.022515 2.99695 11.9134 2.77433 11.9134 -27.9163 GPRESSAVG: 41405500 -28.4603 -0.0104689 1.84423 -3.98438 2.02603 10.2332 -0.205253 12.9641 -29.1421 TIMING: 41405500 CPU: 4117.81, 0.0085777/step Wall: 4117.81, 0.00857771/step, 20.4781 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41405500 1873.9175 10285.4143 6759.3982 83.7283 -67751.7483 -679.8599 0.0000 0.0000 21852.3400 -27576.8099 308.8065 -49429.1499 -27414.4177 309.5840 -373.7350 -342.0692 311758.0387 -17.4378 -18.5255 PRESSURE: 41406000 -47.6701 -235.451 -117.092 -235.451 -195.893 84.9282 -117.092 84.9282 -203.862 GPRESSURE: 41406000 -40.3632 -122.211 -80.3054 -405.919 -16.0669 174.636 -102.492 -43.2721 -396.775 PRESSAVG: 41406000 -88.2362 -38.1967 48.6836 -38.1967 54.9396 -25.4607 48.6836 -25.4607 3.7322 GPRESSAVG: 41406000 -87.6019 -38.9831 46.5526 -38.6037 56.1088 -27.5696 47.2393 -24.5586 3.81495 TIMING: 41406000 CPU: 4122.06, 0.00850655/step Wall: 4122.06, 0.00850655/step, 20.307 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41406000 1876.0766 10426.8612 6847.3826 77.9717 -67797.8834 -655.8499 0.0000 0.0000 21875.0449 -27350.3963 309.1273 -49225.4412 -27184.6389 308.7280 -149.1419 -151.0684 312304.2988 -9.8548 -9.2261 PRESSURE: 41406500 -49.1525 121.912 214.458 121.912 265.249 157.318 214.458 157.318 -652.504 GPRESSURE: 41406500 -6.24464 204.113 260.096 72.4262 245.775 120.954 154.977 192.878 -586.075 PRESSAVG: 41406500 -50.9999 -11.2946 -9.66595 -11.2946 19.8925 -36.9545 -9.66595 -36.9545 19.756 GPRESSAVG: 41406500 -50.4773 -9.55021 -11.0854 -11.8617 18.5239 -34.9841 -7.92928 -36.1076 19.2385 TIMING: 41406500 CPU: 4126.32, 0.00850772/step Wall: 4126.32, 0.00850771/step, 20.3086 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41406500 1835.9202 10337.6586 6780.6157 77.7290 -67784.6398 -754.8731 0.0000 0.0000 22005.1106 -27502.4787 310.9653 -49507.5893 -27321.1134 310.0136 -145.4693 -115.5150 309994.2778 -3.7838 -4.2383 LDB: ============= START OF LOAD BALANCING ============== 4130.28 LDB: ============== END OF LOAD BALANCING =============== 4130.28 LDB: =============== DONE WITH MIGRATION ================ 4130.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4130.63 LDB: Largest compute 952 load 0.038920 is 13.1% of average load 0.298024 LDB: Average compute 0.010181 is 3.4% of average load 0.298024 LDB: TIME 4130.63 LOAD: AVG 0.298024 MAX 0.318116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4130.63 LOAD: AVG 0.298024 MAX 0.318116 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4130.63 LOAD: AVG 0.298024 MAX 0.314158 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4130.63 LDB: =============== DONE WITH MIGRATION ================ 4130.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41407000 -298.702 25.6394 -120.97 25.6394 18.3298 -343.036 -120.97 -343.036 512.287 GPRESSURE: 41407000 -460.789 86.3865 13.0939 82.8321 189.345 -413.282 -236.097 -291.53 553.813 PRESSAVG: 41407000 -30.8949 -6.27114 -13.461 -6.27114 22.4826 -37.5101 -13.461 -37.5101 22.8992 GPRESSAVG: 41407000 -31.0387 -9.03587 -11.8538 -6.46314 21.7893 -39.7854 -14.7774 -35.1971 23.7433 TIMING: 41407000 CPU: 4130.63, 0.00862449/step Wall: 4130.63, 0.0086245/step, 20.5862 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41407000 1869.7241 10270.1678 6840.9955 84.6938 -67687.0522 -665.5304 0.0000 0.0000 21992.6889 -27294.3126 310.7898 -49287.0015 -27119.9609 309.1573 77.3050 94.1232 311008.7017 4.8290 4.8313 PRESSURE: 41407500 -564.699 -185.956 -159.882 -185.956 -668.255 230.056 -159.882 230.056 -415.663 GPRESSURE: 41407500 -513.888 -282.064 -83.7366 -129.97 -582.724 193.391 -20.8039 337.638 -431.384 PRESSAVG: 41407500 41.5328 -36.3122 25.5942 -36.3122 13.8861 -53.0191 25.5942 -53.0191 24.2656 GPRESSAVG: 41407500 41.2448 -35.2451 25.0077 -36.4078 15.258 -54.3163 26.9925 -54.2574 23.2655 TIMING: 41407500 CPU: 4134.91, 0.00856356/step Wall: 4134.91, 0.00856356/step, 20.4395 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41407500 1947.8861 10304.3637 6827.0852 73.1210 -67756.2511 -669.1782 0.0000 0.0000 21909.6847 -27363.2886 309.6168 -49272.9733 -27185.9460 310.4300 -549.5388 -509.3320 311354.1051 26.5615 26.5894 PRESSURE: 41408000 -314.529 60.6079 6.10724 60.6079 -169.474 -133.159 6.10724 -133.159 -17.34 GPRESSURE: 41408000 -262.161 -136.496 -49.883 55.9653 -151.016 -152.402 -173.409 -264.66 18.8737 PRESSAVG: 41408000 3.21934 -3.4372 48.8556 -3.4372 -32.735 -3.63958 48.8556 -3.63958 -6.20701 GPRESSAVG: 41408000 1.87055 -3.10986 49.6046 -1.13029 -32.094 -2.89049 51.239 -4.86914 -5.36886 TIMING: 41408000 CPU: 4139.25, 0.00868338/step Wall: 4139.25, 0.00868338/step, 20.7243 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41408000 1846.8797 10405.1847 6827.5540 78.6640 -67709.0224 -687.3413 0.0000 0.0000 22035.2180 -27202.8633 311.3908 -49238.0813 -27015.7089 310.2521 -167.1144 -131.4342 312246.3952 -11.9076 -11.8641 LDB: ============= START OF LOAD BALANCING ============== 4144.05 LDB: ============== END OF LOAD BALANCING =============== 4144.05 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4144.05 LDB: ============= START OF LOAD BALANCING ============== 4144.39 LDB: Largest compute 952 load 0.040847 is 13.8% of average load 0.296844 LDB: Average compute 0.010192 is 3.4% of average load 0.296844 LDB: TIME 4144.4 LOAD: AVG 0.296844 MAX 0.326366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4144.4 LOAD: AVG 0.296844 MAX 0.326366 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4144.4 LOAD: AVG 0.296844 MAX 0.312925 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4144.4 LDB: =============== DONE WITH MIGRATION ================ 4144.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41408500 329.751 -8.7216 45.7172 -8.7216 -325.667 165.294 45.7172 165.294 -425.197 GPRESSURE: 41408500 292.948 119.68 -83.5629 -158.307 -368.516 153.356 -46.1705 150.251 -305.554 PRESSAVG: 41408500 33.683 69.318 41.7001 69.318 1.63994 10.3407 41.7001 10.3407 -8.86438 GPRESSAVG: 41408500 32.5141 70.0108 41.1184 67.9561 2.55701 11.0613 41.727 10.1822 -9.74125 TIMING: 41408500 CPU: 4143.54, 0.0085766/step Wall: 4143.54, 0.0085766/step, 20.4683 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41408500 1885.9932 10332.4141 6818.2482 83.3868 -67947.5458 -431.9874 0.0000 0.0000 22183.5795 -27075.9113 313.4874 -49259.4908 -26908.5701 310.9660 -140.3707 -127.0407 311805.5123 8.8195 8.4433 PRESSURE: 41409000 -703.207 33.619 -61.5779 33.619 -885.668 200.441 -61.5779 200.441 -255.336 GPRESSURE: 41409000 -597.455 105.014 -171.322 -57.102 -949.793 186.628 -54.2612 170.49 -273.226 PRESSAVG: 41409000 50.0924 35.2115 5.95191 35.2115 2.18352 47.4216 5.95191 47.4216 1.77761 GPRESSAVG: 41409000 50.4577 35.3198 8.45655 32.0772 3.1044 49.5583 3.8568 46.2948 1.08519 TIMING: 41409000 CPU: 4147.81, 0.00853213/step Wall: 4147.81, 0.00853213/step, 20.361 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41409000 1935.5451 10393.1238 6904.9834 73.9927 -67512.3230 -774.1650 0.0000 0.0000 22229.3597 -26749.4832 314.1343 -48978.8429 -26562.0413 313.0147 -614.7372 -606.8245 312485.0556 18.0179 18.2158 PRESSURE: 41409500 -12.3744 -97.591 239.473 -97.591 -20.0076 -67.4275 239.473 -67.4275 -768.866 GPRESSURE: 41409500 -16.8211 -298.232 308.016 -146.778 -168.43 -141.705 361.677 -134.024 -552.797 PRESSAVG: 41409500 14.4879 6.01898 -52.9396 6.01898 -11.0269 24.3705 -52.9396 24.3705 -25.9599 GPRESSAVG: 41409500 15.0494 4.86238 -53.7573 6.08375 -11.983 22.9174 -51.5111 26.7035 -26.4022 TIMING: 41409500 CPU: 4152.03, 0.00844636/step Wall: 4152.03, 0.00844636/step, 20.1551 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41409500 1873.7792 10472.5600 6810.9054 93.1228 -67447.1089 -718.0595 0.0000 0.0000 22039.9041 -26874.8969 311.4570 -48914.8009 -26709.0708 313.5749 -267.0825 -246.0158 312354.3504 -7.4997 -7.7786 LDB: ============= START OF LOAD BALANCING ============== 4157.69 LDB: ============== END OF LOAD BALANCING =============== 4157.69 LDB: =============== DONE WITH MIGRATION ================ 4157.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4158.02 LDB: Largest compute 952 load 0.040038 is 13.6% of average load 0.295456 LDB: Average compute 0.010166 is 3.4% of average load 0.295456 LDB: TIME 4158.02 LOAD: AVG 0.295456 MAX 0.317111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4158.03 LOAD: AVG 0.295456 MAX 0.317111 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4158.03 LOAD: AVG 0.295456 MAX 0.311576 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4158.03 LDB: =============== DONE WITH MIGRATION ================ 4158.03 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41410000 WRITING COORDINATES TO RESTART FILE AT STEP 41410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41410000 231.477 309.758 75.7766 309.758 -467.04 320.031 75.7766 320.031 30.9093 GPRESSURE: 41410000 189.143 282.622 80.0117 334.41 -482.881 285.997 112.032 341.405 78.9143 PRESSAVG: 41410000 -61.7744 10.5343 119.17 10.5343 0.16487 -9.51598 119.17 -9.51598 -26.7309 GPRESSAVG: 41410000 -62.3542 12.9206 119.618 11.0713 1.57258 -7.60274 118.36 -8.98483 -26.0399 TIMING: 41410000 CPU: 4156.32, 0.00856914/step Wall: 4156.32, 0.00856914/step, 20.4469 hours remaining, 3784.609375 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: 41410000 1875.0001 10371.9050 6797.3907 89.1147 -67890.7374 -472.6420 0.0000 0.0000 22078.4189 -27151.5499 312.0013 -49229.9689 -26971.4812 310.9577 -68.2177 -71.6078 311669.5133 -29.4468 -28.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41410000 PRESSURE: 41410500 285.839 -134.198 297.097 -134.198 -566.198 10.0378 297.097 10.0378 98.6736 GPRESSURE: 41410500 209.091 -199.784 97.7395 -339.717 -577.888 -182.823 425.496 -251.593 145.469 PRESSAVG: 41410500 61.5256 35.7954 41.984 35.7954 -74.8681 -11.1223 41.984 -11.1223 28.4861 GPRESSAVG: 41410500 63.1167 33.3431 41.9454 35.727 -73.9064 -13.6102 41.6865 -10.5454 29.1946 TIMING: 41410500 CPU: 4160.63, 0.00863546/step Wall: 4160.63, 0.00863546/step, 20.604 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41410500 1877.3253 10372.9944 6840.8997 89.1236 -67514.7667 -756.5346 0.0000 0.0000 21938.8002 -27152.1581 310.0283 -49090.9583 -26984.6310 310.5134 -60.5618 -74.4425 312396.9603 5.0478 6.1349 PRESSURE: 41411000 178.037 -195.26 -144.118 -195.26 755.83 147.456 -144.118 147.456 -567.801 GPRESSURE: 41411000 320.431 -148.4 -147.803 -44.8219 600.28 49.9292 -164.791 45.7752 -533.065 PRESSAVG: 41411000 97.8825 11.6946 -1.82431 11.6946 -80.1605 -30.7902 -1.82431 -30.7902 -4.98251 GPRESSAVG: 41411000 99.3632 11.6248 -3.5552 10.4244 -81.7997 -30.6477 -3.42849 -30.7533 -4.44092 TIMING: 41411000 CPU: 4164.91, 0.00854634/step Wall: 4164.91, 0.00854634/step, 20.3901 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41411000 1929.7285 10350.8066 6822.4323 80.1273 -67813.2588 -470.5325 0.0000 0.0000 22093.4114 -27007.2852 312.2132 -49100.6966 -26829.8534 310.7472 122.0219 129.2152 311303.8073 4.2465 4.3742 PRESSURE: 41411500 126.853 -191.036 -36.6842 -191.036 -186.558 25.9825 -36.6842 25.9825 -530.001 GPRESSURE: 41411500 -46.4307 26.3908 -181.649 -285.162 -93.0149 35.3672 39.539 -62.4723 -471.641 PRESSAVG: 41411500 84.026 -16.5165 -16.02 -16.5165 -78.1544 1.44721 -16.02 1.44721 -18.4998 GPRESSAVG: 41411500 82.5179 -12.0006 -15.3942 -17.6669 -75.9044 0.214905 -15.7186 -0.192994 -18.9221 TIMING: 41411500 CPU: 4169.23, 0.00864764/step Wall: 4169.23, 0.00864764/step, 20.6306 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41411500 1886.5689 10339.5373 6940.7035 87.5466 -67748.0161 -719.8602 0.0000 0.0000 22120.9995 -27092.5205 312.6030 -49213.5200 -26917.7864 311.6899 -196.5688 -203.6955 311060.7671 -4.2094 -4.1029 LDB: ============= START OF LOAD BALANCING ============== 4171.48 LDB: ============== END OF LOAD BALANCING =============== 4171.48 LDB: =============== DONE WITH MIGRATION ================ 4171.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4171.83 LDB: Largest compute 952 load 0.041125 is 13.6% of average load 0.302244 LDB: Average compute 0.010214 is 3.4% of average load 0.302244 LDB: TIME 4171.84 LOAD: AVG 0.302244 MAX 0.335976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4171.84 LOAD: AVG 0.302244 MAX 0.335976 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4171.84 LOAD: AVG 0.302244 MAX 0.318712 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4171.85 LDB: =============== DONE WITH MIGRATION ================ 4171.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41412000 170.851 -247.747 -47.8974 -247.747 66.514 -415.502 -47.8974 -415.502 221.35 GPRESSURE: 41412000 72.9778 -110.066 130.895 -253.741 70.4452 -551.822 -228.947 -202.455 322.643 PRESSAVG: 41412000 72.2515 48.1957 29.9329 48.1957 -72.4132 15.5521 29.9329 15.5521 20.8401 GPRESSAVG: 41412000 71.5068 46.8862 29.6172 49.9326 -74.9644 13.8653 29.3966 16.8133 22.9715 TIMING: 41412000 CPU: 4173.54, 0.00860856/step Wall: 4173.54, 0.00860856/step, 20.5362 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41412000 1820.4897 10311.6554 6873.3764 78.2908 -67812.3065 -636.6925 0.0000 0.0000 22156.1272 -27209.0594 313.0994 -49365.1866 -27035.4366 310.6722 152.9049 155.3554 311907.4376 6.8928 6.5047 PRESSURE: 41412500 46.6668 124.973 -96.1682 124.973 45.1044 117.302 -96.1682 117.302 -802.869 GPRESSURE: 41412500 -0.537168 67.5096 -263.586 102.853 -16.4712 109.055 84.9347 83.7196 -618.623 PRESSAVG: 41412500 109.49 -29.8443 -6.10945 -29.8443 -37.9422 16.3538 -6.10945 16.3538 -21.193 GPRESSAVG: 41412500 108.297 -28.8008 -6.30221 -31.57 -38.0731 17.6892 -6.68335 15.8001 -22.6277 TIMING: 41412500 CPU: 4177.77, 0.0084765/step Wall: 4177.77, 0.0084765/step, 20.22 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41412500 1905.9950 10463.5511 6833.5057 90.4823 -67837.2384 -652.2731 0.0000 0.0000 22027.6728 -27168.3045 311.2842 -49195.9773 -26997.2057 310.8206 -237.0325 -211.8772 310768.5133 16.7849 15.8656 PRESSURE: 41413000 -301.154 -170.049 140.005 -170.049 58.8209 -201.949 140.005 -201.949 -655.881 GPRESSURE: 41413000 -59.8304 18.7889 322.704 -250.722 -84.2048 -179.593 71.7822 10.6021 -629.108 PRESSAVG: 41413000 4.08062 -2.87165 38.4485 -2.87165 -49.288 40.0485 38.4485 40.0485 -12.0895 GPRESSAVG: 41413000 3.30176 -2.82794 40.2268 -2.05935 -50.38 37.8437 39.1444 40.0783 -12.0325 TIMING: 41413000 CPU: 4182.07, 0.00859962/step Wall: 4182.07, 0.00859962/step, 20.5125 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41413000 1875.5747 10292.5829 6898.6666 72.8262 -67895.8114 -539.3876 0.0000 0.0000 22133.9538 -27161.5948 312.7861 -49295.5486 -26988.2286 310.4652 -299.4045 -257.7146 310418.9289 -19.0990 -19.7036 LDB: ============= START OF LOAD BALANCING ============== 4185.16 LDB: ============== END OF LOAD BALANCING =============== 4185.16 LDB: =============== DONE WITH MIGRATION ================ 4185.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4185.51 LDB: Largest compute 952 load 0.040329 is 13.3% of average load 0.302751 LDB: Average compute 0.010227 is 3.4% of average load 0.302751 LDB: TIME 4185.52 LOAD: AVG 0.302751 MAX 0.330448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4185.52 LOAD: AVG 0.302751 MAX 0.330448 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4185.52 LOAD: AVG 0.302751 MAX 0.319245 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4185.52 LDB: =============== DONE WITH MIGRATION ================ 4185.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41413500 -56.0177 -324.84 49.4147 -324.84 -116.712 269.898 49.4147 269.898 267.813 GPRESSURE: 41413500 85.3534 -381.533 -86.6714 -2.14759 -166.277 181.688 134.351 297.849 231.8 PRESSAVG: 41413500 67.0904 -18.6582 51.4061 -18.6582 -103.867 44.3945 51.4061 44.3945 -16.462 GPRESSAVG: 41413500 69.7603 -16.3852 51.3666 -18.5533 -103.996 43.5866 51.8911 45.2818 -17.554 TIMING: 41413500 CPU: 4186.36, 0.00858183/step Wall: 4186.36, 0.00858183/step, 20.4688 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41413500 1913.7937 10530.3643 6898.2624 80.7015 -67670.0423 -636.9500 0.0000 0.0000 22245.1598 -26638.7106 314.3576 -48883.8704 -26470.4714 312.1091 31.6944 50.2923 311833.2580 -17.7463 -17.2634 PRESSURE: 41414000 42.5846 382.252 256.706 382.252 39.4893 -52.3963 256.706 -52.3963 495.127 GPRESSURE: 41414000 132.241 397.945 296.023 385.726 60.3517 -116.612 266.988 -139.987 390.756 PRESSAVG: 41414000 29.0837 10.1854 64.6129 10.1854 -17.5051 72.3955 64.6129 72.3955 6.27653 GPRESSAVG: 41414000 28.7433 9.65391 66.1199 11.8245 -17.295 72.5194 64.0147 72.4193 5.13872 TIMING: 41414000 CPU: 4190.65, 0.00857193/step Wall: 4190.65, 0.00857193/step, 20.444 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41414000 1811.8547 10310.7441 6882.6219 78.1238 -67627.5840 -576.3134 0.0000 0.0000 22296.5573 -26823.9956 315.0839 -49120.5529 -26644.5733 312.7440 192.4004 194.4496 311151.1218 5.9517 5.5290 PRESSURE: 41414500 289.347 85.2258 528.859 85.2258 -259.83 32.5503 528.859 32.5503 341.918 GPRESSURE: 41414500 208.547 95.837 682.036 53.3066 -138.15 3.05496 462.441 29.261 372.66 PRESSAVG: 41414500 69.5816 13.523 -36.5793 13.523 -20.2026 15.4947 -36.5793 15.4947 6.47033 GPRESSAVG: 41414500 69.1421 16.0935 -37.409 11.9207 -21.0414 15.3167 -36.9491 15.942 8.77586 TIMING: 41414500 CPU: 4194.94, 0.00857674/step Wall: 4194.94, 0.00857674/step, 20.4543 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41414500 1882.7487 10465.0385 6850.7778 100.9662 -67721.0191 -534.8001 0.0000 0.0000 21782.5461 -27173.7419 307.8202 -48956.2880 -27000.4107 310.0843 123.8120 147.6860 312012.1877 18.6164 18.9589 LDB: ============= START OF LOAD BALANCING ============== 4198.86 LDB: ============== END OF LOAD BALANCING =============== 4198.86 LDB: =============== DONE WITH MIGRATION ================ 4198.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4199.22 LDB: Largest compute 754 load 0.040359 is 13.3% of average load 0.302759 LDB: Average compute 0.010171 is 3.4% of average load 0.302759 LDB: TIME 4199.22 LOAD: AVG 0.302759 MAX 0.330707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4199.23 LOAD: AVG 0.302759 MAX 0.330707 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4199.23 LOAD: AVG 0.302759 MAX 0.31897 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4199.23 LDB: =============== DONE WITH MIGRATION ================ 4199.23 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41415000 WRITING COORDINATES TO RESTART FILE AT STEP 41415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41415000 101.309 -154.116 252.761 -154.116 283.088 -164.916 252.761 -164.916 1034.84 GPRESSURE: 41415000 174.056 -146.06 139.243 -59.2608 329.078 -105.15 295.228 -70.0158 950.124 PRESSAVG: 41415000 67.0977 9.9979 18.2442 9.9979 -66.3691 15.2068 18.2442 15.2068 7.43488 GPRESSAVG: 41415000 67.5289 10.489 19.4798 10.9979 -67.4441 16.2231 17.4273 14.1555 8.22474 TIMING: 41415000 CPU: 4199.22, 0.00855935/step Wall: 4199.22, 0.00855935/step, 20.4117 hours remaining, 3784.609375 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: 41415000 1868.7539 10316.2432 6871.8544 84.3905 -67846.4243 -425.7902 0.0000 0.0000 22009.7845 -27121.1879 311.0314 -49130.9724 -26938.8925 311.1947 473.0789 484.4195 311672.7967 2.7211 2.7699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41415000 PRESSURE: 41415500 8.43844 -238.49 285.476 -238.49 -501.829 -263.101 285.476 -263.101 -36.1773 GPRESSURE: 41415500 31.4842 -157.68 294.172 31.1882 -373.465 -123.795 141.275 -124.669 -114.403 PRESSAVG: 41415500 57.0971 21.296 -1.21713 21.296 -47.9204 -5.32482 -1.21713 -5.32482 18.8027 GPRESSAVG: 41415500 54.3236 23.4425 -2.0158 20.9673 -48.2823 -4.68298 -2.88684 -3.54606 18.0758 TIMING: 41415500 CPU: 4203.49, 0.00854842/step Wall: 4203.49, 0.00854842/step, 20.3844 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41415500 1913.8621 10265.8142 6834.0438 101.6742 -67903.6487 -475.5803 0.0000 0.0000 21704.9357 -27558.8991 306.7234 -49263.8348 -27395.4958 309.5868 -176.5225 -152.1280 312508.4326 9.3265 8.0390 PRESSURE: 41416000 -70.5118 367.482 -149.802 367.482 82.4254 -41.8752 -149.802 -41.8752 -272.285 GPRESSURE: 41416000 9.88394 449.474 -190.215 277.053 55.1829 79.8702 -219.187 -10.9035 -284.744 PRESSAVG: 41416000 -32.6511 70.9848 11.5472 70.9848 -13.0656 -4.86667 11.5472 -4.86667 7.37539 GPRESSAVG: 41416000 -31.3371 70.5638 12.6234 72.6655 -15.5551 -4.95007 12.8574 -6.31182 6.1806 TIMING: 41416000 CPU: 4207.8, 0.00861074/step Wall: 4207.8, 0.00861074/step, 20.5318 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41416000 1892.1557 10364.7372 6887.8149 86.7685 -67954.2744 -396.7426 0.0000 0.0000 21815.5242 -27304.0166 308.2862 -49119.5407 -27129.9275 308.6067 -86.7905 -73.2256 310686.4844 -12.7805 -13.5705 LDB: ============= START OF LOAD BALANCING ============== 4212.59 LDB: ============== END OF LOAD BALANCING =============== 4212.59 LDB: =============== DONE WITH MIGRATION ================ 4212.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4212.92 LDB: Largest compute 2936 load 0.042376 is 14.3% of average load 0.295803 LDB: Average compute 0.010165 is 3.4% of average load 0.295803 LDB: TIME 4212.93 LOAD: AVG 0.295803 MAX 0.322441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4212.93 LOAD: AVG 0.295803 MAX 0.322441 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4212.93 LOAD: AVG 0.295803 MAX 0.311109 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4212.93 LDB: =============== DONE WITH MIGRATION ================ 4212.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41416500 27.731 -155.235 -69.8228 -155.235 168.015 -404.3 -69.8228 -404.3 -129.937 GPRESSURE: 41416500 259.202 -90.1555 -84.0217 38.1819 40.8851 -409.191 -157.776 -444.687 -100.128 PRESSAVG: 41416500 3.35204 -1.34621 -72.3626 -1.34621 -35.1673 -22.2294 -72.3626 -22.2294 -20.0508 GPRESSAVG: 41416500 3.27683 -2.91799 -73.873 -2.60054 -34.0931 -23.5336 -70.7362 -22.2009 -20.3235 TIMING: 41416500 CPU: 4212.07, 0.00854043/step Wall: 4212.07, 0.00854043/step, 20.363 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41416500 1844.7637 10234.2410 6842.1839 77.9372 -67824.4176 -476.4227 0.0000 0.0000 22010.6878 -27291.0266 311.0441 -49301.7144 -27119.3471 310.4704 21.9362 66.6530 311102.5016 -17.2887 -17.0466 PRESSURE: 41417000 277.484 -272.205 -91.8626 -272.205 -455.08 -108.327 -91.8626 -108.327 220.179 GPRESSURE: 41417000 289.376 -290.844 -177.265 -273.436 -319.215 -162.89 -95.8923 -80.7829 155.683 PRESSAVG: 41417000 79.1024 -9.44665 -57.3125 -9.44665 -101.637 12.5478 -57.3125 12.5478 25.2434 GPRESSAVG: 41417000 78.933 -9.10134 -58.6576 -11.8664 -103.628 12.4571 -56.7822 13.9499 24.7999 TIMING: 41417000 CPU: 4216.34, 0.00855162/step Wall: 4216.34, 0.00855162/step, 20.3885 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41417000 1879.7039 10283.8965 6799.5315 84.1267 -68014.6332 -393.3823 0.0000 0.0000 21991.3870 -27369.3699 310.7714 -49360.7569 -27188.1535 309.7249 14.1944 41.9477 311823.6212 0.9029 0.0349 PRESSURE: 41417500 -128.344 19.3601 29.2012 19.3601 -71.8789 63.0918 29.2012 63.0918 -461.167 GPRESSURE: 41417500 8.51674 48.7854 84.4876 -42.6566 -27.773 25.8685 109.644 237.266 -527.286 PRESSAVG: 41417500 107.131 -8.98327 -32.2614 -8.98327 -65.4698 7.21022 -32.2614 7.21022 -6.90084 GPRESSAVG: 41417500 107.046 -8.83498 -32.1203 -10.8833 -64.4156 7.09731 -33.727 6.74602 -6.52804 TIMING: 41417500 CPU: 4220.63, 0.00857233/step Wall: 4220.63, 0.00857233/step, 20.4367 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41417500 1836.0093 10410.8856 6876.9530 80.5836 -68079.7224 -589.8872 0.0000 0.0000 21761.0491 -27704.1290 307.5164 -49465.1781 -27527.8630 309.2148 -220.4632 -182.1806 311226.3746 11.5866 12.0342 LDB: ============= START OF LOAD BALANCING ============== 4226.25 LDB: ============== END OF LOAD BALANCING =============== 4226.25 LDB: =============== DONE WITH MIGRATION ================ 4226.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4226.59 LDB: Largest compute 140 load 0.041331 is 13.8% of average load 0.298476 LDB: Average compute 0.010247 is 3.4% of average load 0.298476 LDB: TIME 4226.59 LOAD: AVG 0.298476 MAX 0.323771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4226.6 LOAD: AVG 0.298476 MAX 0.323771 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4226.6 LOAD: AVG 0.298476 MAX 0.314742 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4226.6 LDB: =============== DONE WITH MIGRATION ================ 4226.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41418000 125.523 3.68925 -272.062 3.68925 -180.04 -5.00847 -272.062 -5.00847 294.151 GPRESSURE: 41418000 214.956 -68.5464 -289.294 -141.99 -107.689 -49.485 -179.584 -1.70837 283.679 PRESSAVG: 41418000 133.894 -36.3221 -22.7869 -36.3221 -54.1517 -12.6142 -22.7869 -12.6142 -33.1877 GPRESSAVG: 41418000 133.708 -38.087 -24.1136 -34.5176 -52.877 -10.2128 -21.7735 -9.70489 -32.7924 TIMING: 41418000 CPU: 4224.87, 0.00848738/step Wall: 4224.87, 0.00848738/step, 20.233 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41418000 1853.6657 10320.0798 6821.7589 84.7776 -68032.7803 -651.3892 0.0000 0.0000 21929.5121 -27674.3754 309.8970 -49603.8874 -27503.0058 308.7689 79.8780 130.3156 310195.0256 15.5183 16.0128 PRESSURE: 41418500 618.279 -174.275 -251.251 -174.275 314.356 -58.1164 -251.251 -58.1164 571.992 GPRESSURE: 41418500 578.689 -52.1193 -120.133 -4.78636 416.737 -112.386 -249.384 -36.4384 534.02 PRESSAVG: 41418500 50.2706 -9.63861 -54.7068 -9.63861 -35.7674 -78.4286 -54.7068 -78.4286 -14.8042 GPRESSAVG: 41418500 51.5843 -8.2952 -53.2084 -10.5611 -35.0282 -76.5347 -55.1499 -79.6258 -15.007 TIMING: 41418500 CPU: 4229.16, 0.00856519/step Wall: 4229.16, 0.00856519/step, 20.4173 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41418500 1858.9659 10233.9139 6842.2781 89.3930 -67856.9635 -597.5418 0.0000 0.0000 21841.4617 -27588.4927 308.6527 -49429.9544 -27428.5192 308.1020 501.5421 509.8153 310315.3796 -0.1003 0.5164 PRESSURE: 41419000 217.61 -159.694 188.51 -159.694 -1094.1 -117.708 188.51 -117.708 -278.877 GPRESSURE: 41419000 159.553 -356.81 66.0338 -134.688 -1057.22 -242.547 222.006 22.0642 -221.009 PRESSAVG: 41419000 71.4019 -33.1029 27.7704 -33.1029 -82.1362 0.525595 27.7704 0.525595 29.7829 GPRESSAVG: 41419000 69.4019 -32.4245 29.4868 -31.8298 -82.5303 -0.109821 31.2364 3.79208 30.0874 TIMING: 41419000 CPU: 4233.42, 0.00853686/step Wall: 4233.42, 0.00853686/step, 20.3486 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41419000 1926.3305 10320.1342 6882.0064 86.3346 -67758.0661 -617.8300 0.0000 0.0000 21843.0790 -27318.0114 308.6756 -49161.0904 -27158.8720 310.1370 -385.1241 -372.8928 311526.7813 6.3495 5.6530 PRESSURE: 41419500 544.133 -347.92 -156.389 -347.92 113.329 -148.277 -156.389 -148.277 381.748 GPRESSURE: 41419500 588.213 -275.037 -132.697 -419.811 62.6233 -65.2898 -308.336 -239.849 422.696 PRESSAVG: 41419500 95.5333 9.32612 -102.412 9.32612 -59.4549 9.44235 -102.412 9.44235 -0.427927 GPRESSAVG: 41419500 98.1991 8.67767 -102.59 8.43019 -60.1943 9.53675 -102.682 9.03437 -2.13685 TIMING: 41419500 CPU: 4237.68, 0.00851837/step Wall: 4237.68, 0.00851837/step, 20.3033 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41419500 1869.5280 10354.2662 6912.4078 101.7093 -67832.2054 -565.6111 0.0000 0.0000 21966.3837 -27193.5215 310.4181 -49159.9053 -27019.7440 310.9626 346.4034 357.8441 310089.3474 11.8835 11.9560 LDB: ============= START OF LOAD BALANCING ============== 4239.92 LDB: ============== END OF LOAD BALANCING =============== 4239.92 LDB: =============== DONE WITH MIGRATION ================ 4239.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4240.28 LDB: Largest compute 140 load 0.039722 is 13.0% of average load 0.305048 LDB: Average compute 0.010223 is 3.4% of average load 0.305048 LDB: TIME 4240.28 LOAD: AVG 0.305048 MAX 0.339386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4240.28 LOAD: AVG 0.305048 MAX 0.339386 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4240.28 LOAD: AVG 0.305048 MAX 0.3217 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4240.29 LDB: =============== DONE WITH MIGRATION ================ 4240.29 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41420000 WRITING COORDINATES TO RESTART FILE AT STEP 41420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41420000 -88.8027 280.339 215.883 280.339 451.888 -299.869 215.883 -299.869 -612.869 GPRESSURE: 41420000 -64.4802 216.388 185.333 300.963 471.724 -366.031 213.342 -317.927 -517.587 PRESSAVG: 41420000 53.6734 40.3111 -18.2542 40.3111 -46.518 36.5208 -18.2542 36.5208 16.4429 GPRESSAVG: 41420000 55.1681 40.9498 -19.4214 39.6278 -45.5434 36.0863 -17.8986 37.8247 17.3528 TIMING: 41420000 CPU: 4241.97, 0.00857115/step Wall: 4241.97, 0.00857115/step, 20.4279 hours remaining, 3784.609375 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: 41420000 1819.1416 10312.5859 6866.6942 75.7882 -67884.6760 -493.1817 0.0000 0.0000 21892.4213 -27411.2265 309.3729 -49303.6478 -27238.2601 309.7359 -83.2611 -36.7812 310914.5605 7.8661 8.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41420000 PRESSURE: 41420500 465.157 -86.5145 37.5713 -86.5145 514.897 -123.181 37.5713 -123.181 436.03 GPRESSURE: 41420500 594.638 79.136 -266.995 -231.7 374.768 109.184 74.7608 -28.06 516.974 PRESSAVG: 41420500 7.01709 -8.57902 -53.3903 -8.57902 -10.9765 -36.6299 -53.3903 -36.6299 39.3581 GPRESSAVG: 41420500 8.21693 -8.43657 -54.1726 -6.23386 -10.6406 -36.7302 -55.9662 -35.8081 38.6973 TIMING: 41420500 CPU: 4246.24, 0.00854872/step Wall: 4246.24, 0.00854872/step, 20.3733 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41420500 1904.5816 10424.2692 6795.9506 88.2607 -68096.0089 -389.0498 0.0000 0.0000 22131.9509 -27140.0457 312.7578 -49271.9966 -26972.6686 309.8654 472.0282 495.4603 311234.3726 11.7995 12.0912 PRESSURE: 41421000 -304.293 323.733 -56.5468 323.733 338.774 95.8156 -56.5468 95.8156 218.266 GPRESSURE: 41421000 -179.342 141.366 90.076 340.695 336.956 24.9509 -282.874 316.12 125.904 PRESSAVG: 41421000 -32.9882 9.62349 -54.6802 9.62349 11.3905 -27.6633 -54.6802 -27.6633 3.19755 GPRESSAVG: 41421000 -32.5397 10.0716 -55.8811 10.1056 12.1791 -27.5952 -56.257 -28.479 3.04233 TIMING: 41421000 CPU: 4250.49, 0.00849592/step Wall: 4250.49, 0.00849592/step, 20.2463 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41421000 1836.2336 10370.6016 6852.1828 82.9079 -67814.2005 -633.7213 0.0000 0.0000 21867.9095 -27438.0863 309.0265 -49305.9959 -27267.4692 309.8599 84.2491 94.5061 310119.5733 -6.1334 -5.7728 LDB: ============= START OF LOAD BALANCING ============== 4253.57 LDB: ============== END OF LOAD BALANCING =============== 4253.57 LDB: =============== DONE WITH MIGRATION ================ 4253.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4253.92 LDB: Largest compute 2954 load 0.038009 is 12.7% of average load 0.298785 LDB: Average compute 0.010235 is 3.4% of average load 0.298785 LDB: TIME 4253.92 LOAD: AVG 0.298785 MAX 0.327049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4253.92 LOAD: AVG 0.298785 MAX 0.327049 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4253.92 LOAD: AVG 0.298785 MAX 0.314961 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4253.93 LDB: =============== DONE WITH MIGRATION ================ 4253.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 41421500 -158.06 225.493 100.357 225.493 -423.563 -55.0325 100.357 -55.0325 284.214 GPRESSURE: 41421500 16.1763 200.361 53.1013 232.979 -271.962 -22.2082 338.533 -112.693 38.7856 PRESSAVG: 41421500 54.4578 -11.6925 -3.17546 -11.6925 -73.2181 2.36986 -3.17546 2.36986 -11.0794 GPRESSAVG: 41421500 54.4138 -10.384 -4.59959 -11.357 -75.3741 2.72872 -2.17202 2.46363 -11.1684 TIMING: 41421500 CPU: 4254.79, 0.00860266/step Wall: 4254.79, 0.00860266/step, 20.4994 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41421500 1849.4340 10464.2333 6860.2724 78.0359 -67622.6759 -793.8274 0.0000 0.0000 22053.0912 -27111.4365 311.6434 -49164.5277 -26940.8064 310.8516 -99.1361 -72.3335 312152.5926 -9.9466 -10.7096 PRESSURE: 41422000 68.6653 98.1442 -103.96 98.1442 -51.4012 -13.6784 -103.96 -13.6784 -87.3289 GPRESSURE: 41422000 73.7398 -114.012 28.5443 -14.5975 43.1307 -155.984 52.2934 78.632 -114.042 PRESSAVG: 41422000 -5.36994 28.539 -29.5566 28.539 -70.5692 -32.4981 -29.5566 -32.4981 2.91774 GPRESSAVG: 41422000 -6.08725 29.7561 -28.8541 29.0105 -70.3388 -31.5546 -29.8584 -33.3477 2.64917 TIMING: 41422000 CPU: 4259.09, 0.00859042/step Wall: 4259.09, 0.00859042/step, 20.4691 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41422000 1886.9822 10393.1635 6877.8844 92.1253 -68101.0916 -366.2792 0.0000 0.0000 22142.4956 -27074.7198 312.9068 -49217.2154 -26899.6892 310.8682 -23.3549 0.9427 311100.6377 -24.3405 -24.5923 PRESSURE: 41422500 -485.593 -104.11 165.133 -104.11 249.484 35.5179 165.133 35.5179 337.683 GPRESSURE: 41422500 -349.228 -176.041 67.4745 -120.98 162.823 163.553 135.38 107.767 345.519 PRESSAVG: 41422500 72.3622 54.2544 59.7923 54.2544 -1.9592 23.1077 59.7923 23.1077 42.7222 GPRESSAVG: 41422500 72.7364 52.3686 59.8991 52.4393 -2.2652 24.3612 57.7013 24.3889 42.4737 TIMING: 41422500 CPU: 4263.42, 0.00865601/step Wall: 4263.42, 0.00865601/step, 20.6241 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41422500 1926.8699 10421.7013 6863.6009 80.4041 -68212.9440 -257.8231 0.0000 0.0000 22042.3768 -27135.8141 311.4920 -49178.1910 -26968.9441 311.4916 33.8582 53.0376 310162.1253 37.7084 37.6483 LDB: ============= START OF LOAD BALANCING ============== 4267.36 LDB: ============== END OF LOAD BALANCING =============== 4267.36 LDB: =============== DONE WITH MIGRATION ================ 4267.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4267.72 LDB: Largest compute 2950 load 0.038683 is 12.8% of average load 0.301489 LDB: Average compute 0.010233 is 3.4% of average load 0.301489 LDB: TIME 4267.72 LOAD: AVG 0.301489 MAX 0.326136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4267.72 LOAD: AVG 0.301489 MAX 0.326136 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4267.73 LOAD: AVG 0.301489 MAX 0.317852 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4267.73 LDB: =============== DONE WITH MIGRATION ================ 4267.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41423000 118.805 76.372 -205.311 76.372 -167.456 333.934 -205.311 333.934 490.433 GPRESSURE: 41423000 249.258 116.102 -264.038 82.4763 -155.306 417.449 -315.588 261.697 445.58 PRESSAVG: 41423000 11.1456 67.3815 12.3083 67.3815 -25.5919 5.67007 12.3083 5.67007 0.655977 GPRESSAVG: 41423000 10.7285 68.9346 13.4786 68.0948 -25.3106 5.31626 11.1086 5.32214 1.98682 TIMING: 41423000 CPU: 4267.75, 0.00866086/step Wall: 4267.75, 0.00866086/step, 20.6345 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41423000 1869.5472 10404.7781 6859.7974 77.5561 -67912.1983 -565.6649 0.0000 0.0000 21834.5271 -27431.6573 308.5547 -49266.1845 -27261.0476 310.9653 147.2607 179.8439 310830.5917 -4.5968 -4.1984 PRESSURE: 41423500 49.4357 -43.2407 -200.758 -43.2407 -294.237 65.5475 -200.758 65.5475 -81.4108 GPRESSURE: 41423500 113.188 -53.5673 -118.579 23.756 -162.447 78.2825 -220.818 8.4668 -195.856 PRESSAVG: 41423500 59.2962 -11.9216 -24.5828 -11.9216 -5.78223 11.0736 -24.5828 11.0736 -1.84354 GPRESSAVG: 41423500 60.5573 -10.9575 -26.5048 -10.3102 -4.73123 12.1032 -24.603 10.3665 -2.6918 TIMING: 41423500 CPU: 4272.02, 0.00855061/step Wall: 4272.02, 0.00855061/step, 20.3706 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41423500 1810.1142 10405.7760 6883.8081 86.1560 -67771.1135 -565.6210 0.0000 0.0000 21983.7984 -27167.0817 310.6642 -49150.8801 -26997.7550 310.1323 -108.7372 -81.7054 311480.8708 17.2235 17.7114 PRESSURE: 41424000 -118.45 -146.963 103.317 -146.963 -161.578 -135.641 103.317 -135.641 58.092 GPRESSURE: 41424000 -188.449 -117.58 46.2365 -181.894 10.3323 -239.991 1.28826 -175.022 25.2848 PRESSAVG: 41424000 18.5973 46.5887 -21.9676 46.5887 -30.313 12.8576 -21.9676 12.8576 7.93272 GPRESSAVG: 41424000 17.7011 46.3959 -24.0514 45.2215 -30.323 11.5229 -22.6838 13.8168 6.35646 TIMING: 41424000 CPU: 4276.3, 0.00855252/step Wall: 4276.3, 0.00855252/step, 20.374 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41424000 1907.3497 10365.2845 6844.1533 75.5540 -67570.4242 -586.3834 0.0000 0.0000 21800.3543 -27164.1118 308.0718 -48964.4661 -26991.3715 310.8758 -73.9787 -50.9438 311908.4663 -1.2610 -2.0885 LDB: ============= START OF LOAD BALANCING ============== 4281.1 LDB: ============== END OF LOAD BALANCING =============== 4281.1 LDB: =============== DONE WITH MIGRATION ================ 4281.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4281.44 LDB: Largest compute 952 load 0.038122 is 12.9% of average load 0.295953 LDB: Average compute 0.010160 is 3.4% of average load 0.295953 LDB: TIME 4281.45 LOAD: AVG 0.295953 MAX 0.335001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4281.45 LOAD: AVG 0.295953 MAX 0.335001 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4281.45 LOAD: AVG 0.295953 MAX 0.311999 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4281.46 LDB: =============== DONE WITH MIGRATION ================ 4281.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41424500 -129.648 -9.60607 117.886 -9.60607 566.899 -3.13521 117.886 -3.13521 251.39 GPRESSURE: 41424500 -38.1385 -33.9124 364.415 -52.4261 489.279 -142.573 111.247 -33.4507 262.316 PRESSAVG: 41424500 -31.2509 66.3746 54.2141 66.3746 46.6348 -14.4285 54.2141 -14.4285 11.3967 GPRESSAVG: 41424500 -31.6594 66.1896 54.8361 67.3339 45.4074 -16.4873 53.4403 -12.7799 11.2805 TIMING: 41424500 CPU: 4280.6, 0.00859323/step Wall: 4280.6, 0.00859323/step, 20.4698 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41424500 1855.8600 10255.5234 6813.7473 68.9465 -67518.5363 -694.7114 0.0000 0.0000 21899.1564 -27320.0142 309.4680 -49219.1706 -27144.4428 310.1875 229.5471 237.8188 311746.2322 8.9269 8.3428 WRITING COORDINATES TO DCD FILE AT STEP 41425000 WRITING COORDINATES TO RESTART FILE AT STEP 41425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41425000 -338.19 166.653 -212.909 166.653 143.617 298.844 -212.909 298.844 -38.4484 GPRESSURE: 41425000 -316.102 139.1 -301.369 216.455 35.6364 253.395 44.5677 396.308 46.9648 PRESSAVG: 41425000 48.8083 80.1526 -48.0398 80.1526 -34.7068 18.6796 -48.0398 18.6796 -12.4111 GPRESSAVG: 41425000 47.6837 81.3086 -49.0049 83.6449 -37.9507 19.5184 -46.9296 18.7059 -10.5474 TIMING: 41425000 CPU: 4284.87, 0.00855852/step Wall: 4284.87, 0.00855852/step, 20.3859 hours remaining, 3784.609375 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: 41425000 1896.1005 10219.2801 6829.4775 94.6554 -67703.4184 -482.3975 0.0000 0.0000 21993.9285 -27152.3738 310.8073 -49146.3022 -26981.4400 310.3518 -77.6738 -77.8337 312157.0313 0.5635 -0.2715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41425000 PRESSURE: 41425500 172.82 129.324 -242.504 129.324 461.55 -166.277 -242.504 -166.277 452.371 GPRESSURE: 41425500 157.808 22.3258 -39.9221 270.393 470.203 -97.6669 -184.618 -249.61 514.313 PRESSAVG: 41425500 -0.851322 67.6032 23.9059 67.6032 18.3591 38.3066 23.9059 38.3066 17.941 GPRESSAVG: 41425500 -1.05472 67.8589 23.6723 68.7268 19.098 39.1132 24.0596 40.0749 18.3375 TIMING: 41425500 CPU: 4289.22, 0.00869798/step Wall: 4289.22, 0.00869798/step, 20.7169 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41425500 1846.6256 10471.0581 6871.3857 77.5877 -67770.6663 -575.6637 0.0000 0.0000 22070.8006 -27008.8724 311.8936 -49079.6729 -26846.5437 311.0277 362.2468 380.7745 310277.4361 11.8163 12.1269 LDB: ============= START OF LOAD BALANCING ============== 4294.95 LDB: ============== END OF LOAD BALANCING =============== 4294.95 LDB: =============== DONE WITH MIGRATION ================ 4294.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4295.3 LDB: Largest compute 952 load 0.041239 is 13.7% of average load 0.300763 LDB: Average compute 0.010224 is 3.4% of average load 0.300763 LDB: TIME 4295.3 LOAD: AVG 0.300763 MAX 0.326096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4295.3 LOAD: AVG 0.300763 MAX 0.326096 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4295.31 LOAD: AVG 0.300763 MAX 0.317166 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4295.31 LDB: =============== DONE WITH MIGRATION ================ 4295.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41426000 484.367 -204.785 288.263 -204.785 -603.984 75.8644 288.263 75.8644 -26.2236 GPRESSURE: 41426000 601.038 -188.871 206.828 -187.003 -645.33 109.323 393.469 -26.4211 -99.9619 PRESSAVG: 41426000 -30.402 -27.1637 47.1589 -27.1637 55.6842 41.5239 47.1589 41.5239 -3.72264 GPRESSAVG: 41426000 -30.0425 -26.9632 48.834 -27.9488 55.5932 41.6446 49.1268 42.3178 -4.27378 TIMING: 41426000 CPU: 4293.58, 0.00871573/step Wall: 4293.58, 0.00871573/step, 20.758 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41426000 1905.2227 10323.7649 6871.9597 96.0467 -67742.3542 -570.2514 0.0000 0.0000 21876.6764 -27238.9352 309.1504 -49115.6116 -27072.7339 310.8692 -48.6138 -48.0846 311526.8587 7.1865 7.0923 PRESSURE: 41426500 -132.749 0.859269 644.807 0.859269 -32.9345 -23.7266 644.807 -23.7266 -224.641 GPRESSURE: 41426500 -294.399 -67.7139 590.406 -45.9683 -26.0112 26.5743 263.299 -165.06 -26.5346 PRESSAVG: 41426500 8.79842 63.532 56.8708 63.532 12.6791 18.9038 56.8708 18.9038 -14.7739 GPRESSAVG: 41426500 6.46217 63.0233 58.9595 62.5322 12.3159 18.8151 56.808 16.4997 -13.658 TIMING: 41426500 CPU: 4297.85, 0.00853451/step Wall: 4297.85, 0.0085345/step, 20.3252 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41426500 1869.5204 10303.2932 6865.2092 81.9688 -67749.6447 -713.7893 0.0000 0.0000 21882.1922 -27461.2503 309.2283 -49343.4425 -27289.5603 310.2238 -130.1082 -115.6481 310706.1744 2.2345 1.7067 PRESSURE: 41427000 149.57 -6.3789 353.154 -6.3789 -319.462 -43.2043 353.154 -43.2043 -269.629 GPRESSURE: 41427000 141.33 196.329 254.411 -105.346 -246.572 -108.199 127.896 -213.777 -320.75 PRESSAVG: 41427000 18.044 24.0648 -22.6494 24.0648 21.5591 -33.1692 -22.6494 -33.1692 18.5394 GPRESSAVG: 41427000 19.2117 25.4702 -21.7851 24.2764 21.579 -34.0395 -23.3184 -30.9708 17.598 TIMING: 41427000 CPU: 4302.11, 0.00852174/step Wall: 4302.11, 0.00852174/step, 20.2936 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41427000 1887.4175 10258.0382 6847.2189 87.9498 -67779.9133 -629.8126 0.0000 0.0000 21863.2525 -27465.8491 308.9607 -49329.1016 -27296.8310 310.0526 -146.5069 -141.9977 311144.6967 19.3808 19.4629 PRESSURE: 41427500 208.808 23.6215 -237.282 23.6215 -780.432 -270.141 -237.282 -270.141 -579.662 GPRESSURE: 41427500 175.354 42.822 -3.79287 57.1053 -730.71 -284.171 -124.296 21.4467 -564.376 PRESSAVG: 41427500 66.3836 60.2516 -31.6844 60.2516 -47.501 58.8322 -31.6844 58.8322 -15.124 GPRESSAVG: 41427500 64.0952 61.3024 -31.5857 60.0529 -49.1404 59.4511 -29.6728 58.1463 -14.3309 TIMING: 41427500 CPU: 4306.4, 0.00858916/step Wall: 4306.4, 0.00858916/step, 20.4529 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41427500 1888.7208 10359.8506 6865.1756 86.4619 -67861.7591 -689.4831 0.0000 0.0000 22015.2142 -27335.8190 311.1081 -49351.0332 -27155.1377 310.6981 -383.7620 -373.2441 310797.3426 1.2529 0.2080 LDB: ============= START OF LOAD BALANCING ============== 4308.64 LDB: ============== END OF LOAD BALANCING =============== 4308.64 LDB: =============== DONE WITH MIGRATION ================ 4308.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4308.98 LDB: Largest compute 952 load 0.040644 is 13.7% of average load 0.296812 LDB: Average compute 0.010193 is 3.4% of average load 0.296812 LDB: TIME 4308.98 LOAD: AVG 0.296812 MAX 0.325752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4308.99 LOAD: AVG 0.296812 MAX 0.325752 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4308.99 LOAD: AVG 0.296812 MAX 0.313072 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4308.99 LDB: =============== DONE WITH MIGRATION ================ 4309 Info: useSync: 1 useProxySync: 0 PRESSURE: 41428000 108.33 -241.585 40.3651 -241.585 -106.721 116.514 40.3651 116.514 -253.903 GPRESSURE: 41428000 125.692 -504.183 36.0791 -202.978 -107.309 225.461 130.517 178.242 -222.527 PRESSAVG: 41428000 28.4504 -11.5389 -44.8341 -11.5389 -39.7056 -16.5244 -44.8341 -16.5244 23.2879 GPRESSAVG: 41428000 28.2885 -11.3288 -44.1123 -12.767 -40.7399 -17.9979 -44.9206 -14.6989 24.8865 TIMING: 41428000 CPU: 4310.72, 0.00862646/step Wall: 4310.72, 0.00862646/step, 20.5406 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41428000 1871.0464 10353.0229 6818.1923 80.7836 -67413.2569 -974.6465 0.0000 0.0000 22062.4529 -27202.4053 311.7757 -49264.8582 -27027.0743 310.3020 -84.0979 -68.0481 312699.1787 4.0109 4.1451 PRESSURE: 41428500 -382.637 94.6945 -277.87 94.6945 -452.695 -22.7237 -277.87 -22.7237 -541.48 GPRESSURE: 41428500 -336.558 235.162 -156.332 20.9013 -459.875 -197.854 -371.691 -33.1662 -476.336 PRESSAVG: 41428500 -13.9105 -41.9409 10.0319 -41.9409 33.2052 3.60372 10.0319 3.60372 6.02838 GPRESSAVG: 41428500 -11.7778 -41.4019 9.46503 -42.9762 32.0449 4.82253 10.5319 3.32066 5.08328 TIMING: 41428500 CPU: 4315.06, 0.00868656/step Wall: 4315.06, 0.00868656/step, 20.6825 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41428500 1870.2983 10314.9400 6882.8640 80.5073 -67382.1542 -847.8802 0.0000 0.0000 21871.6614 -27209.7633 309.0795 -49081.4247 -27036.1505 309.9606 -458.9374 -424.2564 311274.7018 8.4410 8.4501 PRESSURE: 41429000 190.748 236.227 -280.754 236.227 63.8653 13.6884 -280.754 13.6884 24 GPRESSURE: 41429000 123.117 267.815 -370.298 287.582 186.131 -233.34 -194.061 28.7962 80.9017 PRESSAVG: 41429000 -22.6409 41.8302 40.4896 41.8302 23.8874 -49.7409 40.4896 -49.7409 -7.56953 GPRESSAVG: 41429000 -22.2561 42.0931 40.0285 39.7594 25.2079 -51.6161 39.0682 -51.1737 -6.79807 TIMING: 41429000 CPU: 4319.37, 0.00860963/step Wall: 4319.37, 0.00860963/step, 20.4981 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41429000 1839.0591 10461.2347 6863.1794 82.7259 -67796.0077 -636.7659 0.0000 0.0000 22056.0607 -27130.5139 311.6853 -49186.5745 -26954.9085 311.1887 92.8710 130.0499 310391.8520 -2.1077 -1.2821 LDB: ============= START OF LOAD BALANCING ============== 4322.45 LDB: ============== END OF LOAD BALANCING =============== 4322.45 LDB: =============== DONE WITH MIGRATION ================ 4322.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4322.8 LDB: Largest compute 952 load 0.038265 is 12.7% of average load 0.300896 LDB: Average compute 0.010215 is 3.4% of average load 0.300896 LDB: TIME 4322.8 LOAD: AVG 0.300896 MAX 0.327984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4322.8 LOAD: AVG 0.300896 MAX 0.327984 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4322.81 LOAD: AVG 0.300896 MAX 0.317 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4322.81 LDB: =============== DONE WITH MIGRATION ================ 4322.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41429500 -92.3314 89.9854 170.256 89.9854 -511.627 -38.2758 170.256 -38.2758 442.394 GPRESSURE: 41429500 -110.964 76.9684 22.5514 167.584 -387.472 40.6816 215.069 -109.681 461.024 PRESSAVG: 41429500 -68.791 41.3674 -2.02025 41.3674 62.7355 38.5286 -2.02025 38.5286 -14.1299 GPRESSAVG: 41429500 -69.584 42.3278 -1.0906 40.0793 61.9434 39.335 -1.16277 37.9637 -15.7547 TIMING: 41429500 CPU: 4323.65, 0.00857307/step Wall: 4323.65, 0.00857307/step, 20.4099 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41429500 1908.0898 10317.3708 6840.0145 80.5570 -67752.5866 -728.0082 0.0000 0.0000 22129.3300 -27205.2327 312.7207 -49334.5627 -27024.9769 311.5822 -53.8548 -12.4706 311044.4821 -6.7285 -7.7984 WRITING COORDINATES TO DCD FILE AT STEP 41430000 WRITING COORDINATES TO RESTART FILE AT STEP 41430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41430000 -75.0533 451.426 -153.416 451.426 -172.727 -32.1974 -153.416 -32.1974 353.774 GPRESSURE: 41430000 -131.793 387.038 -92.4997 392.694 -287.978 -76.4329 -169.269 -123.623 497.415 PRESSAVG: 41430000 20.585 46.3086 -22.6013 46.3086 -2.51211 44.2109 -22.6013 44.2109 25.9981 GPRESSAVG: 41430000 21.1826 45.4468 -22.39 47.5961 -3.74725 44.8474 -23.0002 44.9799 26.6716 TIMING: 41430000 CPU: 4327.91, 0.00851077/step Wall: 4327.91, 0.00851078/step, 20.2604 hours remaining, 3784.609375 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: 41430000 1860.7158 10292.5199 6890.0987 83.2903 -67816.4537 -686.4271 0.0000 0.0000 21862.5603 -27513.6957 308.9509 -49376.2561 -27348.4185 310.4012 35.3313 25.8813 310925.3479 14.6903 14.7023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41430000 PRESSURE: 41430500 -28.9849 -152.279 425.125 -152.279 -290.775 569.894 425.125 569.894 20.0696 GPRESSURE: 41430500 -65.4713 -263.082 295.519 -163.054 -255.434 402.571 314.015 444.163 120.343 PRESSAVG: 41430500 7.62608 73.3552 6.85789 73.3552 5.12316 16.9 6.85789 16.9 36.7558 GPRESSAVG: 41430500 8.30921 73.7825 7.0858 75.0654 4.51579 18.0959 7.31952 17.6353 37.2538 TIMING: 41430500 CPU: 4332.21, 0.00859775/step Wall: 4332.21, 0.00859775/step, 20.4662 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41430500 1880.8271 10369.6794 6869.3214 85.4112 -67705.3823 -621.6944 0.0000 0.0000 21894.1615 -27227.6761 309.3975 -49121.8375 -27059.8486 311.0607 -99.8968 -66.8541 311838.9719 16.5017 16.6929 LDB: ============= START OF LOAD BALANCING ============== 4336.18 LDB: ============== END OF LOAD BALANCING =============== 4336.18 LDB: =============== DONE WITH MIGRATION ================ 4336.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4336.52 LDB: Largest compute 952 load 0.039759 is 13.4% of average load 0.296114 LDB: Average compute 0.010154 is 3.4% of average load 0.296114 LDB: TIME 4336.52 LOAD: AVG 0.296114 MAX 0.329879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4336.52 LOAD: AVG 0.296114 MAX 0.329879 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4336.53 LOAD: AVG 0.296114 MAX 0.312035 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4336.53 LDB: =============== DONE WITH MIGRATION ================ 4336.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41431000 -106.599 -18.3289 55.6027 -18.3289 447.324 -130.946 55.6027 -130.946 -662.499 GPRESSURE: 41431000 42.2501 -268.516 169.144 58.2437 370.855 -131.831 299.231 -324.043 -609.946 PRESSAVG: 41431000 -74.3735 59.0896 48.7179 59.0896 9.68723 32.2829 48.7179 32.2829 21.2111 GPRESSAVG: 41431000 -75.5077 58.6004 47.3741 57.0815 11.8728 32.4694 48.1243 30.5848 19.9982 TIMING: 41431000 CPU: 4336.54, 0.00866302/step Wall: 4336.54, 0.00866302/step, 20.6204 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41431000 1868.6873 10229.5719 6803.3628 84.6227 -67722.2127 -722.5826 0.0000 0.0000 22183.0254 -27275.5252 313.4795 -49458.5505 -27096.5011 310.7804 -107.2579 -65.6135 310353.3390 -14.4917 -14.5456 PRESSURE: 41431500 -266.791 -73.0815 -384.553 -73.0815 -220.803 273.603 -384.553 273.603 126.855 GPRESSURE: 41431500 -119.352 -76.9696 -427.491 24.714 -215.532 275.671 -481.481 115.097 34.428 PRESSAVG: 41431500 -100.755 58.8696 34.703 58.8696 91.1147 -49.6071 34.703 -49.6071 -22.2938 GPRESSAVG: 41431500 -101.129 56.8358 35.7593 59.5384 91.1115 -49.7853 33.518 -49.272 -22.2526 TIMING: 41431500 CPU: 4340.84, 0.00859573/step Wall: 4340.84, 0.00859573/step, 20.459 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41431500 1865.3962 10267.9314 6878.1840 72.1269 -67467.3881 -738.0112 0.0000 0.0000 21809.6140 -27312.1468 308.2027 -49121.7607 -27136.9277 309.7574 -120.2464 -100.1522 313460.7498 -10.6447 -10.7566 PRESSURE: 41432000 275.638 -60.1836 -97.8661 -60.1836 453.058 -38.2195 -97.8661 -38.2195 -446.548 GPRESSURE: 41432000 169.415 61.7657 52.6039 -106.122 497.465 -180.179 -63.9741 -8.18654 -342.938 PRESSAVG: 41432000 1.51512 32.9009 -16.3128 32.9009 18.2961 24.8184 -16.3128 24.8184 -13.4958 GPRESSAVG: 41432000 0.0576849 31.9905 -15.4711 34.0317 17.4525 24.2655 -17.1858 26.5451 -12.0757 TIMING: 41432000 CPU: 4345.1, 0.00852734/step Wall: 4345.1, 0.00852734/step, 20.2951 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41432000 1915.6413 10288.9396 6839.3450 89.1657 -67694.9981 -587.4040 0.0000 0.0000 22194.8193 -26954.4912 313.6462 -49149.3105 -26781.6763 310.7609 94.0494 107.9805 310819.5718 2.1052 1.8115 LDB: ============= START OF LOAD BALANCING ============== 4349.92 LDB: ============== END OF LOAD BALANCING =============== 4349.93 LDB: =============== DONE WITH MIGRATION ================ 4349.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4350.28 LDB: Largest compute 754 load 0.037123 is 12.1% of average load 0.306947 LDB: Average compute 0.010197 is 3.3% of average load 0.306947 LDB: TIME 4350.28 LOAD: AVG 0.306947 MAX 0.339701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4350.29 LOAD: AVG 0.306947 MAX 0.339701 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4350.29 LOAD: AVG 0.306947 MAX 0.323686 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4350.3 LDB: =============== DONE WITH MIGRATION ================ 4350.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41432500 92.0412 202.768 -13.1592 202.768 17.4522 127.991 -13.1592 127.991 84.0785 GPRESSURE: 41432500 177.942 18.5651 -111.958 232.214 27.6998 18.5033 -8.35596 76.9438 20.3655 PRESSAVG: 41432500 -76.1898 90.555 30.0816 90.555 87.035 81.6838 30.0816 81.6838 9.85152 GPRESSAVG: 41432500 -76.1585 92.9763 32.792 88.8006 88.3145 82.6126 28.4097 80.7153 8.07671 TIMING: 41432500 CPU: 4349.41, 0.00861911/step Wall: 4349.41, 0.00861911/step, 20.5123 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41432500 1862.9029 10528.6087 6814.7421 73.3608 -67856.6367 -506.7600 0.0000 0.0000 22083.2492 -27000.5330 312.0695 -49083.7823 -26837.2204 311.3564 64.5240 75.3359 312412.5987 6.8989 6.7442 PRESSURE: 41433000 70.1392 208.106 60.6588 208.106 501.301 -593.986 60.6588 -593.986 -266.398 GPRESSURE: 41433000 65.0609 174.689 -155.684 225.793 531.58 -287.273 241.186 -505.732 -226.163 PRESSAVG: 41433000 27.4761 77.6267 -21.4466 77.6267 22.2535 74.7656 -21.4466 74.7656 1.00111 GPRESSAVG: 41433000 25.828 77.8977 -23.9075 78.0438 21.9585 74.505 -19.9881 76.6803 -0.729849 TIMING: 41433000 CPU: 4353.61, 0.00841186/step Wall: 4353.61, 0.00841186/step, 20.0179 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41433000 1895.2908 10415.8896 6868.6558 69.1734 -67721.9195 -651.3084 0.0000 0.0000 22044.5979 -27079.6205 311.5233 -49124.2184 -26901.7544 311.0364 101.6808 123.4925 311260.5221 16.9102 15.6855 PRESSURE: 41433500 -191.583 272.218 -299.951 272.218 -18.5641 -26.6056 -299.951 -26.6056 399.954 GPRESSURE: 41433500 -6.86365 467.956 -302.128 186.958 11.1902 -80.695 -282.418 -63.3909 246.986 PRESSAVG: 41433500 -21.264 43.3335 -74.8587 43.3335 52.4065 17.3393 -74.8587 17.3393 -8.80466 GPRESSAVG: 41433500 -21.157 43.6775 -72.8178 42.6986 52.4354 17.6137 -74.5761 14.7091 -8.46785 TIMING: 41433500 CPU: 4357.88, 0.0085303/step Wall: 4357.88, 0.0085303/step, 20.2986 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41433500 1858.2405 10314.0472 6865.1736 76.6777 -68065.5879 -492.9820 0.0000 0.0000 21899.4545 -27544.9763 309.4722 -49444.4309 -27378.9544 310.5968 63.2692 83.7709 311761.2294 7.4459 7.6035 LDB: ============= START OF LOAD BALANCING ============== 4363.53 LDB: ============== END OF LOAD BALANCING =============== 4363.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4363.53 LDB: ============= START OF LOAD BALANCING ============== 4363.87 LDB: Largest compute 1888 load 0.036166 is 12.2% of average load 0.296872 LDB: Average compute 0.010178 is 3.4% of average load 0.296872 LDB: TIME 4363.87 LOAD: AVG 0.296872 MAX 0.317763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4363.87 LOAD: AVG 0.296872 MAX 0.317763 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4363.87 LOAD: AVG 0.296872 MAX 0.313112 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4363.88 LDB: =============== DONE WITH MIGRATION ================ 4363.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41434000 -326.57 -346.999 -121.983 -346.999 -251.204 -468.462 -121.983 -468.462 56.4123 GPRESSURE: 41434000 -172.142 -218.203 -176.066 -226.529 -249.45 -396.441 -71.01 -547.27 -82.2939 PRESSAVG: 41434000 -0.357913 -42.1197 -24.7739 -42.1197 27.1686 -14.2308 -24.7739 -14.2308 1.59395 GPRESSAVG: 41434000 0.421172 -43.2671 -24.4261 -43.1737 26.9137 -15.2839 -26.6514 -13.6893 0.93816 TIMING: 41434000 CPU: 4362.17, 0.00857914/step Wall: 4362.17, 0.00857914/step, 20.4136 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41434000 1808.6569 10295.3057 6874.3068 86.0595 -67768.6494 -601.2198 0.0000 0.0000 21902.2232 -27403.3172 309.5114 -49305.5403 -27230.0237 310.0858 -173.7872 -167.9622 311460.7600 9.4682 9.4243 PRESSURE: 41434500 106.789 -143.878 -209.098 -143.878 110.69 -273.538 -209.098 -273.538 -120.368 GPRESSURE: 41434500 246.746 62.2554 -267.446 -216.191 12.5644 -184.673 -18.5882 -374.339 -125.403 PRESSAVG: 41434500 -96.5141 31.3327 -46.71 31.3327 81.3749 -35.4698 -46.71 -35.4698 30.0894 GPRESSAVG: 41434500 -96.4806 32.6541 -46.4191 29.7615 82.0688 -33.8609 -46.688 -37.0577 30.2917 TIMING: 41434500 CPU: 4366.44, 0.00853729/step Wall: 4366.44, 0.00853729/step, 20.3128 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41434500 1846.7170 10278.2437 6875.2386 88.1949 -67700.5407 -554.4584 0.0000 0.0000 22147.5651 -27019.0397 312.9784 -49166.6048 -26842.4458 310.8020 32.3706 44.6356 311828.8127 4.9834 5.2933 WRITING COORDINATES TO DCD FILE AT STEP 41435000 WRITING COORDINATES TO RESTART FILE AT STEP 41435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41435000 -627.328 -14.0833 -87.4377 -14.0833 -113.037 153.014 -87.4377 153.014 -179.068 GPRESSURE: 41435000 -392.478 -92.0935 -81.6895 5.99311 -153.287 138.175 -377.378 81.8194 -288.411 PRESSAVG: 41435000 -69.8776 56.8186 13.6625 56.8186 62.2463 29.3769 13.6625 29.3769 8.67258 GPRESSAVG: 41435000 -70.476 57.6214 14.212 57.0307 61.1604 27.4827 16.2681 28.6235 7.31228 TIMING: 41435000 CPU: 4370.71, 0.00855348/step Wall: 4370.71, 0.00855348/step, 20.3501 hours remaining, 3784.609375 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: 41435000 1903.0297 10288.2210 6805.3188 81.6014 -67543.3793 -678.2721 0.0000 0.0000 22034.3671 -27109.1133 311.3788 -49143.4804 -26937.5762 311.3275 -306.4778 -278.0586 312374.2239 0.3471 -0.6678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41435000 PRESSURE: 41435500 -578.447 374.211 320.198 374.211 -452.415 135.322 320.198 135.322 501.35 GPRESSURE: 41435500 -441.022 379.438 309.32 21.8933 -419.141 249.813 424.303 59.4824 454.498 PRESSAVG: 41435500 -27.5136 23.1054 44.7227 23.1054 60.855 -30.9517 44.7227 -30.9517 19.2799 GPRESSAVG: 41435500 -28.8185 23.1888 45.0724 20.0913 62.8712 -28.0833 42.5915 -32.1283 19.011 TIMING: 41435500 CPU: 4374.98, 0.0085338/step Wall: 4374.98, 0.0085338/step, 20.3021 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41435500 1874.0092 10252.3507 6861.2555 87.2853 -67698.6357 -642.8081 0.0000 0.0000 22033.5193 -27233.0238 311.3668 -49266.5431 -27054.7532 310.5503 -176.5040 -135.2219 310412.7033 17.5405 17.6879 LDB: ============= START OF LOAD BALANCING ============== 4377.22 LDB: ============== END OF LOAD BALANCING =============== 4377.22 LDB: =============== DONE WITH MIGRATION ================ 4377.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4377.56 LDB: Largest compute 952 load 0.038410 is 12.9% of average load 0.297083 LDB: Average compute 0.010221 is 3.4% of average load 0.297083 LDB: TIME 4377.56 LOAD: AVG 0.297083 MAX 0.325121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4377.56 LOAD: AVG 0.297083 MAX 0.325121 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4377.57 LOAD: AVG 0.297083 MAX 0.313098 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4377.57 LDB: =============== DONE WITH MIGRATION ================ 4377.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41436000 198.48 32.8229 99.1096 32.8229 261.89 116.102 99.1096 116.102 -292.451 GPRESSURE: 41436000 208.899 -129.954 281.975 280.398 317.262 139.238 -57.3031 87.9379 -324.734 PRESSAVG: 41436000 8.9177 22.1551 29.381 22.1551 -1.61649 -21.6464 29.381 -21.6464 -3.8213 GPRESSAVG: 41436000 8.04936 23.5992 30.3659 23.337 -0.892382 -24.3559 29.3191 -20.276 -1.72047 TIMING: 41436000 CPU: 4379.24, 0.00850781/step Wall: 4379.24, 0.00850781/step, 20.2391 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41436000 1859.6114 10278.8239 6806.4611 81.1239 -68011.3036 -520.0522 0.0000 0.0000 22088.5499 -27416.7857 312.1445 -49505.3356 -27234.1343 310.6107 55.9729 67.1426 310222.5549 1.1600 1.8122 PRESSURE: 41436500 7.97583 301.953 229.565 301.953 -376.293 68.9261 229.565 68.9261 364.361 GPRESSURE: 41436500 22.2569 80.1783 72.1707 86.3505 -264.749 203.63 208.457 191.474 321.797 PRESSAVG: 41436500 58.1655 15.0488 19.2859 15.0488 -22.1006 2.43035 19.2859 2.43035 -15.7253 GPRESSAVG: 41436500 57.098 12.6612 17.9048 14.9831 -22.0581 3.01744 18.7182 2.99851 -15.427 TIMING: 41436500 CPU: 4383.57, 0.00867851/step Wall: 4383.57, 0.00867851/step, 20.644 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41436500 1844.0281 10361.6058 6891.5261 72.7394 -67761.3155 -533.2082 0.0000 0.0000 21870.6963 -27253.9279 309.0659 -49124.6242 -27080.2994 310.3648 -1.3187 26.4349 310872.5619 6.7799 6.5376 PRESSURE: 41437000 -315.513 74.0897 520.298 74.0897 398.054 -119.735 520.298 -119.735 682.223 GPRESSURE: 41437000 -60.8143 180.133 383.787 116.774 281.787 -131.737 584.123 -281.891 618.634 PRESSAVG: 41437000 13.2509 -24.6598 52.8733 -24.6598 -72.3093 -41.9975 52.8733 -41.9975 -21.0342 GPRESSAVG: 41437000 14.1733 -24.5633 51.9333 -25.8929 -74.2766 -40.5847 54.3015 -42.4525 -22.9362 TIMING: 41437000 CPU: 4387.91, 0.00867304/step Wall: 4387.91, 0.00867304/step, 20.6298 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41437000 1866.2543 10359.9961 6887.4263 72.9816 -67877.5609 -566.5742 0.0000 0.0000 21894.1895 -27363.2874 309.3978 -49257.4769 -27184.8121 310.8263 254.9212 279.8689 311410.0863 -26.6976 -27.6798 LDB: ============= START OF LOAD BALANCING ============== 4391.01 LDB: ============== END OF LOAD BALANCING =============== 4391.01 LDB: =============== DONE WITH MIGRATION ================ 4391.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4391.35 LDB: Largest compute 952 load 0.038395 is 12.9% of average load 0.296812 LDB: Average compute 0.010212 is 3.4% of average load 0.296812 LDB: TIME 4391.35 LOAD: AVG 0.296812 MAX 0.325085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4391.36 LOAD: AVG 0.296812 MAX 0.325085 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4391.36 LOAD: AVG 0.296812 MAX 0.312968 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4391.36 LDB: =============== DONE WITH MIGRATION ================ 4391.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 41437500 -185.8 349.605 74.3039 349.605 664.615 -194.571 74.3039 -194.571 567.026 GPRESSURE: 41437500 -122.527 230.842 -8.45116 241.656 703.245 89.5331 256.196 -67.359 509.709 PRESSAVG: 41437500 24.5956 21.3797 54.0773 21.3797 -20.0909 5.31225 54.0773 5.31225 20.2731 GPRESSAVG: 41437500 25.1712 21.3008 55.4161 23.6423 -19.7884 6.11881 53.4877 4.927 20.0884 TIMING: 41437500 CPU: 4392.22, 0.00862198/step Wall: 4392.22, 0.00862198/step, 20.5071 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41437500 1903.0567 10449.0107 6824.9783 68.4176 -67942.0987 -654.1601 0.0000 0.0000 21757.2607 -27593.5347 307.4628 -49350.7955 -27426.4081 309.4608 348.6134 363.4760 310069.7759 8.2593 8.4904 PRESSURE: 41438000 78.882 -103.863 101.571 -103.863 413.76 513.107 101.571 513.107 204.377 GPRESSURE: 41438000 182.061 -44.6192 124.716 -211.533 268.086 548.442 6.84208 460.821 275.893 PRESSAVG: 41438000 42.059 21.4925 -10.4492 21.4925 -36.1808 36.2625 -10.4492 36.2625 19.9827 GPRESSAVG: 41438000 40.5827 21.9323 -9.81954 20.0467 -35.2009 34.9122 -9.07264 37.8863 20.2545 TIMING: 41438000 CPU: 4396.54, 0.00862752/step Wall: 4396.54, 0.00862752/step, 20.5191 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41438000 1843.3616 10388.0002 6801.1082 86.1711 -68246.0011 -431.0856 0.0000 0.0000 21941.6174 -27616.8281 310.0681 -49558.4455 -27456.4768 309.4965 232.3395 242.0135 310962.0393 8.6203 8.5454 PRESSURE: 41438500 -138.218 -175.028 -515.272 -175.028 201.23 14.8453 -515.272 14.8453 122.743 GPRESSURE: 41438500 -185.932 -47.7365 -238.286 11.2574 192.748 -24.7485 -435.258 14.4942 209.264 PRESSAVG: 41438500 114.344 -49.6365 -24.7585 -49.6365 -50.8063 -13.2392 -24.7585 -13.2392 9.69726 GPRESSAVG: 41438500 113.688 -49.5555 -25.6904 -49.9014 -50.3267 -13.7879 -24.1512 -13.1602 10.2081 TIMING: 41438500 CPU: 4400.83, 0.00858834/step Wall: 4400.83, 0.00858834/step, 20.4247 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41438500 1828.9496 10272.2908 6905.0402 76.3860 -67702.1614 -776.2940 0.0000 0.0000 21800.6265 -27595.1623 308.0757 -49395.7888 -27420.5616 309.4007 61.9182 72.0269 310585.4858 24.4118 24.5232 LDB: ============= START OF LOAD BALANCING ============== 4404.78 LDB: ============== END OF LOAD BALANCING =============== 4404.78 LDB: =============== DONE WITH MIGRATION ================ 4404.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4405.12 LDB: Largest compute 754 load 0.036984 is 12.5% of average load 0.296850 LDB: Average compute 0.010213 is 3.4% of average load 0.296850 LDB: TIME 4405.13 LOAD: AVG 0.29685 MAX 0.325607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4405.13 LOAD: AVG 0.29685 MAX 0.325607 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4405.13 LOAD: AVG 0.29685 MAX 0.312798 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4405.14 LDB: =============== DONE WITH MIGRATION ================ 4405.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41439000 -30.1727 177.018 227.537 177.018 -470.151 241.831 227.537 241.831 160.763 GPRESSURE: 41439000 -37.9277 96.2438 225.696 31.4007 -476.253 126.9 223.063 147.961 346.781 PRESSAVG: 41439000 24.7565 -6.9868 43.7379 -6.9868 -47.5011 -7.78943 43.7379 -7.78943 10.1561 GPRESSAVG: 41439000 24.7227 -9.43566 43.1617 -6.46115 -47.9714 -8.0956 45.5791 -5.88261 9.93132 TIMING: 41439000 CPU: 4405.1, 0.00853221/step Wall: 4405.1, 0.00853221/step, 20.2901 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41439000 1941.5320 10428.9149 6888.7693 76.9439 -67675.0501 -676.2724 0.0000 0.0000 21933.0462 -27082.1164 309.9470 -49015.1626 -26908.0354 309.7866 -113.1871 -55.7997 311289.7958 -4.1962 -4.4391 PRESSURE: 41439500 -203.655 -437.66 -380.54 -437.66 180.537 -90.2615 -380.54 -90.2615 -96.1282 GPRESSURE: 41439500 -148.435 -360.696 -426.312 -568.998 199.278 123.046 -249.621 93.7578 -197.331 PRESSAVG: 41439500 14.0393 -61.6859 -16.002 -61.6859 -39.3833 -17.715 -16.002 -17.715 6.62911 GPRESSAVG: 41439500 15.9994 -60.7824 -17.1186 -62.3754 -40.2941 -18.6419 -15.4859 -18.6166 6.85869 TIMING: 41439500 CPU: 4409.35, 0.00850914/step Wall: 4409.35, 0.00850914/step, 20.234 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41439500 1851.1717 10347.2876 6861.6997 83.4578 -68076.5968 -505.6553 0.0000 0.0000 21987.6730 -27450.9623 310.7189 -49438.6352 -27283.0898 311.1457 -39.7486 -48.8291 310522.4348 -6.2383 -5.8120 WRITING COORDINATES TO DCD FILE AT STEP 41440000 WRITING COORDINATES TO RESTART FILE AT STEP 41440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41440000 108.218 11.8896 -110.266 11.8896 157.006 -48.0829 -110.266 -48.0829 12.4503 GPRESSURE: 41440000 122.268 -292.949 -125.311 138.871 197.928 -5.81228 -130.99 -229.254 83.2094 PRESSAVG: 41440000 -59.7552 3.41507 12.8105 3.41507 55.4872 52.8256 12.8105 52.8256 -5.52324 GPRESSAVG: 41440000 -59.0407 1.19276 12.4843 4.22575 54.4797 52.4322 14.1689 52.8685 -5.71457 TIMING: 41440000 CPU: 4413.71, 0.0087151/step Wall: 4413.71, 0.0087151/step, 20.7226 hours remaining, 3784.609375 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: 41440000 1814.3065 10351.5493 6837.5834 83.8438 -67887.2207 -669.9672 0.0000 0.0000 21944.7631 -27525.1418 310.1125 -49469.9049 -27350.7184 308.8364 92.5581 134.4686 309544.0069 -3.2637 -3.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41440000 LDB: ============= START OF LOAD BALANCING ============== 4418.52 LDB: ============== END OF LOAD BALANCING =============== 4418.52 LDB: =============== DONE WITH MIGRATION ================ 4418.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4418.86 LDB: Largest compute 754 load 0.038207 is 12.8% of average load 0.297434 LDB: Average compute 0.010177 is 3.4% of average load 0.297434 LDB: TIME 4418.86 LOAD: AVG 0.297434 MAX 0.323476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4418.87 LOAD: AVG 0.297434 MAX 0.323476 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4418.87 LOAD: AVG 0.297434 MAX 0.313668 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4418.87 LDB: =============== DONE WITH MIGRATION ================ 4418.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41440500 542.321 52.236 -25.6523 52.236 86.4301 360.896 -25.6523 360.896 160.594 GPRESSURE: 41440500 543.445 -252.471 -58.9588 -127.741 201.907 464.194 -117.642 186.369 85.9388 PRESSAVG: 41440500 -64.0214 -43.121 -4.85965 -43.121 51.3982 -4.75177 -4.85965 -4.75177 4.64704 GPRESSAVG: 41440500 -65.6174 -43.3408 -4.66174 -43.0878 51.9724 -4.86092 -3.80548 -0.67995 3.94603 TIMING: 41440500 CPU: 4418.03, 0.0086368/step Wall: 4418.03, 0.0086368/step, 20.5352 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41440500 1882.0229 10263.5906 6813.2451 74.4294 -67857.4198 -500.3536 0.0000 0.0000 21892.1439 -27432.3414 309.3689 -49324.4854 -27256.6863 309.4404 263.1151 277.0970 310882.1534 -2.6587 -3.2330 PRESSURE: 41441000 673.768 -472.249 -284.266 -472.249 15.9649 -118.779 -284.266 -118.779 549.508 GPRESSURE: 41441000 773.659 -361.36 -174.131 -266.067 -50.7042 -5.85025 -280.875 -100.929 542.926 PRESSAVG: 41441000 68.3671 -16.5874 -5.73954 -16.5874 35.1965 66.1697 -5.73954 66.1697 -17.265 GPRESSAVG: 41441000 67.4811 -16.4887 -2.43098 -16.7192 35.0831 67.6392 -8.16762 65.6747 -17.9983 TIMING: 41441000 CPU: 4422.34, 0.00861944/step Wall: 4422.34, 0.00861944/step, 20.4927 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41441000 1832.4566 10362.4513 6816.4247 81.8745 -68056.0202 -499.7620 0.0000 0.0000 22122.5238 -27340.0512 312.6246 -49462.5751 -27164.3201 310.2375 413.0803 421.9604 310420.9201 28.7662 28.1886 PRESSURE: 41441500 -750.441 -180.422 -147.082 -180.422 -284.568 -124.273 -147.082 -124.273 -254.687 GPRESSURE: 41441500 -707.042 -121.028 -6.03653 -144.349 -241.41 -80.8286 -188.713 -182.826 -159.665 PRESSAVG: 41441500 5.16962 -59.4272 33.4913 -59.4272 -101.413 -52.8841 33.4913 -52.8841 16.9144 GPRESSAVG: 41441500 5.5129 -58.5327 34.3701 -61.7696 -102.078 -53.2209 33.5728 -53.8048 16.88 TIMING: 41441500 CPU: 4426.64, 0.00860734/step Wall: 4426.64, 0.00860734/step, 20.4628 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41441500 1902.0756 10283.0567 6873.2012 78.7361 -67625.4794 -755.2919 0.0000 0.0000 21798.0274 -27445.6743 308.0389 -49243.7017 -27269.6146 309.9515 -429.8988 -369.3720 311394.7388 -26.4429 -26.5616 LDB: ============= START OF LOAD BALANCING ============== 4432.29 LDB: ============== END OF LOAD BALANCING =============== 4432.29 LDB: =============== DONE WITH MIGRATION ================ 4432.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4432.64 LDB: Largest compute 952 load 0.039082 is 13.2% of average load 0.296150 LDB: Average compute 0.010156 is 3.4% of average load 0.296150 LDB: TIME 4432.64 LOAD: AVG 0.29615 MAX 0.323655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4432.64 LOAD: AVG 0.29615 MAX 0.323655 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4432.65 LOAD: AVG 0.29615 MAX 0.31226 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4432.65 LDB: =============== DONE WITH MIGRATION ================ 4432.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41442000 534.97 -311.106 169.151 -311.106 -898.525 246.116 169.151 246.116 82.7467 GPRESSURE: 41442000 417.559 -226.26 174.436 -309.241 -797.696 156.149 23.906 171.853 137.762 PRESSAVG: 41442000 59.0781 -21.6513 16.3321 -21.6513 -57.1966 13.7855 16.3321 13.7855 7.75932 GPRESSAVG: 41442000 59.4285 -22.2497 15.6675 -21.1387 -56.4964 13.5551 18.6637 15.5782 8.15188 TIMING: 41442000 CPU: 4430.92, 0.00856222/step Wall: 4430.92, 0.00856222/step, 20.3543 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41442000 1828.6679 10331.3008 6848.5744 77.1725 -67817.7167 -589.0922 0.0000 0.0000 21848.5152 -27472.5782 308.7524 -49321.0933 -27310.0973 309.7599 -93.6026 -80.7915 311649.9138 3.2136 3.6947 PRESSURE: 41442500 -307.14 -6.34986 -133.593 -6.34986 -187.696 455.169 -133.593 455.169 469.036 GPRESSURE: 41442500 -182.594 -19.692 32.0402 -15.4762 -155.167 433.949 -61.7014 587.857 364.006 PRESSAVG: 41442500 39.4723 34.9126 14.5315 34.9126 19.9119 20.0926 14.5315 20.0926 21.4118 GPRESSAVG: 41442500 39.7816 33.2529 15.5535 37.2504 20.2097 19.5265 15.0506 21.224 21.2056 TIMING: 41442500 CPU: 4435.19, 0.00853769/step Wall: 4435.19, 0.00853769/step, 20.2948 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41442500 1851.5592 10332.7736 6918.1665 76.4740 -67906.2971 -449.5358 0.0000 0.0000 21927.8473 -27249.0124 309.8735 -49176.8597 -27084.9900 310.4312 -8.6001 8.7484 311043.9288 26.9320 27.0656 PRESSURE: 41443000 -310.966 -202.474 -133.448 -202.474 -331.424 -231.811 -133.448 -231.811 179.268 GPRESSURE: 41443000 -219.228 -349.921 24.9386 -56.697 -335 -221.364 -144.337 -283.988 76.804 PRESSAVG: 41443000 15.2475 -3.25184 42.5762 -3.25184 -2.93935 -58.8599 42.5762 -58.8599 15.5377 GPRESSAVG: 41443000 15.134 -2.96235 40.4453 -2.51676 -3.18479 -58.734 42.5449 -61.1629 15.2185 TIMING: 41443000 CPU: 4439.49, 0.00860449/step Wall: 4439.49, 0.00860449/step, 20.4524 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41443000 1865.9987 10275.8682 6896.6851 86.8954 -67471.6300 -699.6755 0.0000 0.0000 21934.4743 -27111.3838 309.9671 -49045.8581 -26941.9317 310.7607 -154.3741 -159.1414 310584.6300 9.2820 9.0559 PRESSURE: 41443500 -484.647 -132.517 269.051 -132.517 -350.658 18.0979 269.051 18.0979 -854.463 GPRESSURE: 41443500 -547.558 -143.51 185.967 9.16793 -263.22 35.1469 201.319 -8.97655 -821.786 PRESSAVG: 41443500 35.618 39.4978 16.6661 39.4978 -12.0739 9.4211 16.6661 9.4211 10.1023 GPRESSAVG: 41443500 35.2207 38.9889 17.3323 39.4307 -13.8646 9.2418 16.3959 8.5763 10.4049 TIMING: 41443500 CPU: 4443.8, 0.00860934/step Wall: 4443.8, 0.00860934/step, 20.4627 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41443500 1835.3189 10363.2727 6845.6368 85.8498 -67688.4942 -748.4104 0.0000 0.0000 22150.1597 -27156.6666 313.0151 -49306.8263 -26979.8594 310.8661 -563.2558 -544.1878 310820.8458 11.2155 10.5870 LDB: ============= START OF LOAD BALANCING ============== 4446.03 LDB: ============== END OF LOAD BALANCING =============== 4446.03 LDB: =============== DONE WITH MIGRATION ================ 4446.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4446.37 LDB: Largest compute 754 load 0.037100 is 12.5% of average load 0.296899 LDB: Average compute 0.010223 is 3.4% of average load 0.296899 LDB: TIME 4446.37 LOAD: AVG 0.296899 MAX 0.330441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4446.37 LOAD: AVG 0.296899 MAX 0.330441 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4446.37 LOAD: AVG 0.296899 MAX 0.31293 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4446.38 LDB: =============== DONE WITH MIGRATION ================ 4446.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41444000 182.088 -409.046 399.785 -409.046 305.744 253.078 399.785 253.078 -237.148 GPRESSURE: 41444000 264.117 -135.551 508.247 -487.82 267.467 219.777 394.332 152.671 -219.646 PRESSAVG: 41444000 -26.6697 5.53957 19.8694 5.53957 26.7607 -9.42043 19.8694 -9.42043 -6.17839 GPRESSAVG: 41444000 -27.196 7.79096 20.7787 5.35412 28.0067 -8.64763 19.1215 -6.69339 -8.50065 TIMING: 41444000 CPU: 4448.08, 0.00857332/step Wall: 4448.08, 0.00857333/step, 20.3759 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41444000 1884.4349 10421.0792 6894.1541 81.9725 -67861.6201 -565.5188 0.0000 0.0000 21956.7891 -27188.7090 310.2825 -49145.4982 -27009.5834 311.1204 83.5613 103.9792 310099.1947 -2.0291 -2.5633 PRESSURE: 41444500 1085.53 15.528 344.873 15.528 150.204 -0.599787 344.873 -0.599787 292.958 GPRESSURE: 41444500 886.914 -1.7936 270.936 -108.535 240.865 -15.1997 253.566 -6.96926 423.205 PRESSAVG: 41444500 58.2598 50.6997 13.7252 50.6997 -29.0011 7.59162 13.7252 7.59162 13.4549 GPRESSAVG: 41444500 59.5343 49.7975 15.7561 50.4894 -29.2829 7.06721 13.6933 8.47434 13.3172 TIMING: 41444500 CPU: 4452.37, 0.00857738/step Wall: 4452.37, 0.00857737/step, 20.3844 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41444500 1849.8630 10511.8556 6898.1596 81.4092 -68011.5243 -385.2771 0.0000 0.0000 22098.0997 -26957.4143 312.2794 -49055.5140 -26793.2251 311.9906 509.5624 516.9949 310937.3777 14.2379 14.5229 WRITING COORDINATES TO DCD FILE AT STEP 41445000 WRITING COORDINATES TO RESTART FILE AT STEP 41445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41445000 523.711 273.479 -60.0547 273.479 395.812 -238.46 -60.0547 -238.46 269.389 GPRESSURE: 41445000 471.136 426.995 37.7303 386.43 630.991 -234.043 -30.1736 -107.029 192.955 PRESSAVG: 41445000 -31.9425 51.2686 -11.8209 51.2686 2.46131 90.8458 -11.8209 90.8458 9.08818 GPRESSAVG: 41445000 -30.9395 49.4515 -12.8443 53.0326 3.75181 89.916 -10.4771 91.4715 6.87853 TIMING: 41445000 CPU: 4456.66, 0.00856913/step Wall: 4456.66, 0.00856913/step, 20.3636 hours remaining, 3784.609375 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: 41445000 1879.4874 10389.9603 6912.9445 89.8237 -68097.2039 -465.1270 0.0000 0.0000 22078.4661 -27211.6488 312.0020 -49290.1150 -27034.1262 310.6565 396.3041 431.6939 310726.0739 -6.7977 -6.7697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41445000 LDB: ============= START OF LOAD BALANCING ============== 4459.77 LDB: ============== END OF LOAD BALANCING =============== 4459.77 LDB: =============== DONE WITH MIGRATION ================ 4459.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4460.11 LDB: Largest compute 952 load 0.039242 is 13.2% of average load 0.296358 LDB: Average compute 0.010199 is 3.4% of average load 0.296358 LDB: TIME 4460.12 LOAD: AVG 0.296358 MAX 0.33059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4460.12 LOAD: AVG 0.296358 MAX 0.33059 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4460.12 LOAD: AVG 0.296358 MAX 0.312322 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4460.13 LDB: =============== DONE WITH MIGRATION ================ 4460.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 41445500 -17.0615 -165.184 108.14 -165.184 198.089 221.822 108.14 221.822 -56.8404 GPRESSURE: 41445500 136.819 -129.785 -108.787 -109.053 229.574 54.5408 260.218 228.19 -165.537 PRESSAVG: 41445500 2.14317 36.1897 50.4338 36.1897 -33.2885 -14.407 50.4338 -14.407 -35.7874 GPRESSAVG: 41445500 2.16261 35.4333 48.3393 34.7562 -35.6253 -14.2089 52.4995 -15.3882 -34.246 TIMING: 41445500 CPU: 4460.93, 0.00854033/step Wall: 4460.93, 0.00854033/step, 20.294 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41445500 1884.6192 10210.3508 6874.8819 77.9192 -68053.5473 -561.1916 0.0000 0.0000 21671.6183 -27895.3495 306.2526 -49566.9678 -27722.9500 308.9666 41.3958 66.9522 310728.8594 -22.3109 -22.5696 PRESSURE: 41446000 -368.129 -21.5069 -99.8553 -21.5069 -772.859 -29.5944 -99.8553 -29.5944 -42.1225 GPRESSURE: 41446000 -454.201 -52.1 75.2326 -271.811 -756.452 10.822 -34.5051 53.2308 122.607 PRESSAVG: 41446000 24.8991 -17.8002 -31.363 -17.8002 -68.6707 -41.0848 -31.363 -41.0848 7.51167 GPRESSAVG: 41446000 23.7306 -15.0811 -30.9924 -20.6883 -68.0138 -41.0908 -31.5509 -42.0591 7.11293 TIMING: 41446000 CPU: 4465.24, 0.00863162/step Wall: 4465.24, 0.00863162/step, 20.5097 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41446000 1848.1282 10372.8752 6883.8217 85.4560 -67587.9835 -827.2337 0.0000 0.0000 21842.6306 -27382.3055 308.6692 -49224.9361 -27208.1965 307.5845 -394.3704 -362.6819 312740.4080 -12.0866 -12.3901 PRESSURE: 41446500 -74.7619 -215.357 68.8718 -215.357 433.722 187.892 68.8718 187.892 78.5117 GPRESSURE: 41446500 -165.305 -20.9336 -3.9476 -364.542 396.961 72.9981 306.806 132.856 273.496 PRESSAVG: 41446500 17.0595 32.3964 84.0694 32.3964 -50.8103 9.93648 84.0694 9.93648 22.3071 GPRESSAVG: 41446500 18.0637 31.411 84.9692 33.1187 -51.3711 11.4044 85.5603 9.50762 24.9716 TIMING: 41446500 CPU: 4469.54, 0.00859423/step Wall: 4469.54, 0.00859423/step, 20.4196 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41446500 1829.0576 10282.4402 6876.7808 92.5819 -67967.9028 -520.5749 0.0000 0.0000 22019.5453 -27388.0720 311.1693 -49407.6172 -27217.1258 309.2360 145.8241 168.3841 310702.8884 -3.8146 -2.7786 LDB: ============= START OF LOAD BALANCING ============== 4473.49 LDB: ============== END OF LOAD BALANCING =============== 4473.49 LDB: =============== DONE WITH MIGRATION ================ 4473.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4473.84 LDB: Largest compute 140 load 0.037725 is 12.7% of average load 0.297073 LDB: Average compute 0.010189 is 3.4% of average load 0.297073 LDB: TIME 4473.84 LOAD: AVG 0.297073 MAX 0.328612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4473.84 LOAD: AVG 0.297073 MAX 0.328612 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4473.85 LOAD: AVG 0.297073 MAX 0.313278 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4473.85 LDB: =============== DONE WITH MIGRATION ================ 4473.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41447000 540.766 45.6019 -228.085 45.6019 35.25 522.726 -228.085 522.726 508.488 GPRESSURE: 41447000 544.058 33.003 -129.367 248.245 78.4254 392.816 -259.136 322.004 539.461 PRESSAVG: 41447000 -2.05185 5.85931 -4.36979 5.85931 -24.9493 47.4823 -4.36979 47.4823 17.1322 GPRESSAVG: 41447000 -0.89956 5.26883 -5.97568 6.73527 -25.4848 43.9281 -5.1547 45.692 15.694 TIMING: 41447000 CPU: 4473.82, 0.00856305/step Wall: 4473.82, 0.00856305/step, 20.3444 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41447000 1831.4469 10325.1836 6863.2907 74.7778 -67746.9979 -647.1637 0.0000 0.0000 22014.0619 -27285.4008 311.0918 -49299.4626 -27105.6920 310.2681 361.5016 387.3148 311878.8255 -3.2896 -3.5635 PRESSURE: 41447500 157.459 38.7105 -398.609 38.7105 236.331 -380.343 -398.609 -380.343 300.392 GPRESSURE: 41447500 324.024 81.8136 -241.259 -50.6454 162.587 -456.299 -335.844 -414.223 276.286 PRESSAVG: 41447500 24.2096 -2.09457 33.1663 -2.09457 10.0502 -40.5132 33.1663 -40.5132 2.32843 GPRESSAVG: 41447500 25.4145 -1.34661 33.1679 -3.40042 10.1505 -38.686 32.0816 -39.2733 2.77983 TIMING: 41447500 CPU: 4478.11, 0.00858188/step Wall: 4478.11, 0.00858188/step, 20.3879 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41447500 1858.6614 10323.3390 6865.3608 81.0131 -67729.2524 -592.0793 0.0000 0.0000 21983.2385 -27209.7187 310.6562 -49192.9572 -27036.4811 309.8313 231.3937 254.2989 311570.2649 12.1961 12.7816 PRESSURE: 41448000 -203.887 -258.113 -38.7229 -258.113 -291.481 250.883 -38.7229 250.883 -320.119 GPRESSURE: 41448000 -305.075 -395.168 -229.52 -345.077 -138.216 166.792 -7.18592 377.132 -273.985 PRESSAVG: 41448000 59.4673 -28.0324 53.0197 -28.0324 -81.7362 -22.7248 53.0197 -22.7248 15.309 GPRESSAVG: 41448000 61.9441 -25.234 51.9893 -30.3694 -81.3025 -20.8666 54.0308 -22.62 13.9154 TIMING: 41448000 CPU: 4482.37, 0.00851532/step Wall: 4482.37, 0.00851532/step, 20.2286 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41448000 1860.7650 10300.3564 6912.7650 79.3904 -67680.7921 -630.6210 0.0000 0.0000 22063.8860 -27094.2504 311.7959 -49158.1363 -26913.8583 310.3667 -271.8289 -239.0923 311799.3604 -2.3199 -1.8143 LDB: ============= START OF LOAD BALANCING ============== 4487.15 LDB: ============== END OF LOAD BALANCING =============== 4487.15 LDB: =============== DONE WITH MIGRATION ================ 4487.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4487.51 LDB: Largest compute 2936 load 0.037743 is 12.3% of average load 0.306475 LDB: Average compute 0.010196 is 3.3% of average load 0.306475 LDB: TIME 4487.51 LOAD: AVG 0.306475 MAX 0.334143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4487.52 LOAD: AVG 0.306475 MAX 0.334143 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4487.52 LOAD: AVG 0.306475 MAX 0.323106 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4487.52 LDB: =============== DONE WITH MIGRATION ================ 4487.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41448500 237.129 -239.472 117.077 -239.472 -90.4991 279.54 117.077 279.54 -362.49 GPRESSURE: 41448500 180.845 -253.582 83.2308 -121.338 109.126 196.899 7.71353 393.601 -424.459 PRESSAVG: 41448500 -34.8092 -56.8075 0.150581 -56.8075 13.8133 42.5715 0.150581 42.5715 -10.853 GPRESSAVG: 41448500 -35.2194 -58.2144 0.0141132 -55.8516 12.2718 41.6656 -0.763702 43.9456 -11.2971 TIMING: 41448500 CPU: 4486.65, 0.00855523/step Wall: 4486.65, 0.00855523/step, 20.3222 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41448500 1902.5457 10334.4621 6879.3375 84.5419 -67790.9553 -510.2254 0.0000 0.0000 22050.4027 -27049.8908 311.6054 -49100.2935 -26873.5205 311.2681 -71.9536 -44.8291 310333.3870 -10.6163 -11.4149 PRESSURE: 41449000 -102.216 -162.745 -41.0719 -162.745 160.081 -309.021 -41.0719 -309.021 171.426 GPRESSURE: 41449000 -18.7556 -136.353 -216.594 -166.006 180.879 -341.915 -143.073 -243.593 117.144 PRESSAVG: 41449000 6.19178 33.3561 -20.1523 33.3561 31.7943 -38.3726 -20.1523 -38.3726 0.953972 GPRESSAVG: 41449000 6.95141 32.026 -20.4659 35.4167 33.0184 -36.6515 -18.4819 -38.6658 1.02949 TIMING: 41449000 CPU: 4490.96, 0.00862915/step Wall: 4490.96, 0.00862915/step, 20.4966 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41449000 1891.0602 10346.1629 6861.8199 79.9978 -67673.0342 -679.6928 0.0000 0.0000 21924.1236 -27249.5626 309.8209 -49173.6862 -27077.1909 310.4907 76.4302 93.0889 310192.0123 12.9800 13.6664 PRESSURE: 41449500 -199.588 -34.0118 21.9255 -34.0118 286.621 -16.92 21.9255 -16.92 -161.049 GPRESSURE: 41449500 -265.457 -202.895 -251.278 -9.24102 391.498 -122.511 29.4749 104.604 -126.509 PRESSAVG: 41449500 10.9588 -1.95136 14.6581 -1.95136 59.8268 -5.24424 14.6581 -5.24424 9.16542 GPRESSAVG: 41449500 10.4294 -5.21842 14.5653 -2.52823 59.8478 -4.37692 17.296 -6.25536 11.3695 TIMING: 41449500 CPU: 4495.28, 0.00863024/step Wall: 4495.28, 0.00863024/step, 20.498 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41449500 1862.5384 10373.7761 6874.0948 77.4810 -67958.9836 -556.1325 0.0000 0.0000 21747.5774 -27579.6485 307.3260 -49327.2259 -27413.9433 310.1715 -24.6720 -0.1558 310569.0829 26.6503 27.2156 LDB: ============= START OF LOAD BALANCING ============== 4500.97 LDB: ============== END OF LOAD BALANCING =============== 4500.97 LDB: =============== DONE WITH MIGRATION ================ 4500.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4501.31 LDB: Largest compute 754 load 0.038663 is 13.1% of average load 0.295909 LDB: Average compute 0.010215 is 3.5% of average load 0.295909 LDB: TIME 4501.32 LOAD: AVG 0.295909 MAX 0.325359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4501.32 LOAD: AVG 0.295909 MAX 0.325359 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4501.32 LOAD: AVG 0.295909 MAX 0.311701 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4501.32 LDB: =============== DONE WITH MIGRATION ================ 4501.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41450000 -267.155 25.7933 31.0324 25.7933 243.313 163.213 31.0324 163.213 -39.787 GPRESSURE: 41450000 8.96915 134.856 22.0183 -123.896 55.509 314.553 -110.015 132.49 -46.5712 PRESSAVG: 41450000 -25.798 63.3861 -46.7918 63.3861 32.3809 12.6597 -46.7918 12.6597 -27.8335 GPRESSAVG: 41450000 -26.2237 65.288 -44.3387 63.1923 33.9421 12.8986 -48.035 13.5748 -29.2169 TIMING: 41450000 CPU: 4499.6, 0.00864512/step Wall: 4499.6, 0.00864512/step, 20.5322 hours remaining, 3784.609375 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: 41450000 1864.1857 10415.4210 6907.3361 80.1491 -67861.0340 -680.7503 0.0000 0.0000 21782.5997 -27492.0926 307.8209 -49274.6923 -27322.4687 309.6915 -21.2097 5.9690 311001.0827 -7.0835 -7.1661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41450000 WRITING COORDINATES TO DCD FILE AT STEP 41450000 WRITING COORDINATES TO RESTART FILE AT STEP 41450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41450500 346.897 39.8251 -66.4194 39.8251 328.024 25.559 -66.4194 25.559 -333.109 GPRESSURE: 41450500 329.529 75.9332 -41.8208 91.3142 208.597 -130.393 -231.083 41.8738 -88.9382 PRESSAVG: 41450500 44.125 -29.14 53.0538 -29.14 -6.54102 7.96959 53.0538 7.96959 3.80031 GPRESSAVG: 41450500 44.4439 -28.9867 52.1843 -31.0955 -7.24292 6.88558 53.8446 8.39425 4.06067 TIMING: 41450500 CPU: 4503.87, 0.00854268/step Wall: 4503.87, 0.00854268/step, 20.2877 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41450500 1865.7283 10371.0536 6857.1949 80.8206 -67843.6778 -699.4587 0.0000 0.0000 22058.5997 -27309.7393 311.7212 -49368.3391 -27129.2933 310.5613 113.9375 149.7293 311069.8187 13.7948 13.7539 PRESSURE: 41451000 -291.45 83.7301 -194.997 83.7301 299.821 -86.0503 -194.997 -86.0503 108.588 GPRESSURE: 41451000 -266.023 159.625 -102.565 -8.68233 281.948 -183.789 -316.47 -17.3819 150.953 PRESSAVG: 41451000 41.2415 23.3852 43.0478 23.3852 -5.33385 37.7103 43.0478 37.7103 -25.5296 GPRESSAVG: 41451000 41.7264 22.9829 41.3873 23.696 -3.91184 37.74 44.3038 36.8098 -26.8332 TIMING: 41451000 CPU: 4508.14, 0.00853589/step Wall: 4508.14, 0.00853589/step, 20.2704 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41451000 1848.9129 10452.8842 6843.6437 77.6474 -67865.4279 -668.8048 0.0000 0.0000 22019.7137 -27291.4308 311.1717 -49311.1445 -27128.1469 309.3681 38.9865 55.6260 310057.0690 3.4593 3.6605 PRESSURE: 41451500 -161.629 -139.375 -199.47 -139.375 346.339 -342.042 -199.47 -342.042 -493.003 GPRESSURE: 41451500 -222.898 -95.3209 -215.155 -60.2955 363.178 -361.152 -45.459 -471.604 -356.908 PRESSAVG: 41451500 -41.7135 27.2951 7.44352 27.2951 12.6168 -18.3002 7.44352 -18.3002 9.18405 GPRESSAVG: 41451500 -41.7314 25.3769 7.10758 28.6331 11.0066 -17.7657 6.22243 -18.5753 8.89141 TIMING: 41451500 CPU: 4512.42, 0.00856039/step Wall: 4512.42, 0.00856039/step, 20.3274 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41451500 1920.5357 10370.1752 6884.2881 90.1750 -67940.0762 -595.3991 0.0000 0.0000 22008.4250 -27261.8763 311.0122 -49270.3012 -27098.6535 310.0503 -102.7642 -72.2094 309865.6017 -6.6376 -7.2778 LDB: ============= START OF LOAD BALANCING ============== 4514.66 LDB: ============== END OF LOAD BALANCING =============== 4514.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4514.66 LDB: ============= START OF LOAD BALANCING ============== 4515.02 LDB: Largest compute 138 load 0.040205 is 13.2% of average load 0.304624 LDB: Average compute 0.010236 is 3.4% of average load 0.304624 LDB: TIME 4515.02 LOAD: AVG 0.304624 MAX 0.334421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4515.02 LOAD: AVG 0.304624 MAX 0.334421 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4515.03 LOAD: AVG 0.304624 MAX 0.321269 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4515.03 LDB: =============== DONE WITH MIGRATION ================ 4515.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41452000 161.143 -92.1877 -35.2357 -92.1877 -449.07 252.596 -35.2357 252.596 460.525 GPRESSURE: 41452000 142.078 5.56478 -245.693 45.668 -451.866 179.465 -217.936 320.414 527.483 PRESSAVG: 41452000 65.6319 75.6012 28.7479 75.6012 -97.7113 -31.51 28.7479 -31.51 5.37684 GPRESSAVG: 41452000 66.4353 76.7642 26.7708 76.2459 -99.5086 -29.8279 30.5617 -33.988 5.0007 TIMING: 41452000 CPU: 4516.71, 0.00859028/step Wall: 4516.71, 0.00859028/step, 20.3971 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41452000 1850.6643 10373.6770 6870.0306 86.6870 -67712.5424 -634.3396 0.0000 0.0000 21888.5248 -27277.2983 309.3178 -49165.8230 -27094.6280 310.3052 57.5327 72.5650 309766.9455 -8.9009 -9.3575 PRESSURE: 41452500 383.444 -220.164 22.1814 -220.164 58.3839 -266.01 22.1814 -266.01 127.573 GPRESSURE: 41452500 542.106 -143.763 75.7022 29.3327 26.1916 -116.98 111.527 -72.9611 65.6907 PRESSAVG: 41452500 115.735 0.940806 -28.6277 0.940806 -73.8178 -36.2147 -28.6277 -36.2147 7.35494 GPRESSAVG: 41452500 114.78 1.55404 -27.5244 0.908719 -72.054 -36.263 -27.6862 -36.7698 7.65964 TIMING: 41452500 CPU: 4521, 0.00857635/step Wall: 4521, 0.00857635/step, 20.3629 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41452500 1848.3742 10299.0070 6861.0836 86.1444 -67805.1819 -734.5053 0.0000 0.0000 21819.0374 -27626.0406 308.3358 -49445.0779 -27446.9637 309.4468 189.8001 211.3296 311025.2374 16.4240 16.7953 PRESSURE: 41453000 859.467 243.312 368.173 243.312 137.721 173.966 368.173 173.966 740.339 GPRESSURE: 41453000 875.977 103.331 289.719 79.4617 108.164 192.806 339.779 -22.7575 808.835 PRESSAVG: 41453000 87.9158 62.2452 49.0085 62.2452 -78.2749 -49.7814 49.0085 -49.7814 -3.07671 GPRESSAVG: 41453000 89.4328 61.5666 49.6481 63.7186 -79.9481 -49.4694 46.5476 -53.0697 -3.96411 TIMING: 41453000 CPU: 4525.3, 0.00859835/step Wall: 4525.3, 0.00859835/step, 20.4139 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41453000 1867.6317 10269.0969 6901.3236 79.1545 -67860.3801 -494.5145 0.0000 0.0000 21753.2629 -27484.4250 307.4063 -49237.6879 -27316.0096 308.2505 579.1758 597.6586 310782.0647 2.1880 1.8402 LDB: ============= START OF LOAD BALANCING ============== 4528.4 LDB: ============== END OF LOAD BALANCING =============== 4528.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4528.4 LDB: ============= START OF LOAD BALANCING ============== 4528.75 LDB: Largest compute 2936 load 0.037199 is 12.2% of average load 0.305268 LDB: Average compute 0.010217 is 3.3% of average load 0.305268 LDB: TIME 4528.76 LOAD: AVG 0.305268 MAX 0.333688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4528.76 LOAD: AVG 0.305268 MAX 0.333688 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4528.76 LOAD: AVG 0.305268 MAX 0.321927 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4528.76 LDB: =============== DONE WITH MIGRATION ================ 4528.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41453500 -125.281 -185.635 -150.426 -185.635 52.723 -321.075 -150.426 -321.075 475.525 GPRESSURE: 41453500 26.8858 -48.8955 -89.5234 53.383 177.685 -262.213 -358.262 -248.686 270.234 PRESSAVG: 41453500 27.3866 60.8449 -11.2883 60.8449 59.8141 -39.1098 -11.2883 -39.1098 14.3199 GPRESSAVG: 41453500 29.4664 63.8185 -10.3053 59.366 59.7855 -41.1327 -11.808 -37.1595 11.7346 TIMING: 41453500 CPU: 4529.61, 0.00861937/step Wall: 4529.61, 0.00861937/step, 20.4626 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41453500 1867.3823 10297.2871 6929.1371 80.1892 -67809.2525 -599.8521 0.0000 0.0000 21960.7410 -27274.3680 310.3383 -49235.1090 -27103.8725 309.4929 134.3223 158.2686 309480.8403 33.8402 33.6622 PRESSURE: 41454000 379.045 61.0621 -417.379 61.0621 -350.078 -165.356 -417.379 -165.356 65.5401 GPRESSURE: 41454000 246.06 72.2108 -375.815 -30.2852 -175.859 -181.696 -232.505 -228.434 54.5061 PRESSAVG: 41454000 62.7378 15.2338 -43.6434 15.2338 -9.37288 1.10205 -43.6434 1.10205 15.8469 GPRESSAVG: 41454000 62.0742 13.786 -44.5807 14.497 -7.77176 -0.0654452 -42.5235 0.894536 15.4651 TIMING: 41454000 CPU: 4533.87, 0.00850868/step Wall: 4533.87, 0.00850868/step, 20.1987 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41454000 1862.4598 10367.6308 6947.3038 79.5511 -67862.1191 -481.7612 0.0000 0.0000 22050.7845 -27036.1503 311.6108 -49086.9348 -26869.8810 311.1280 31.5023 41.5690 311562.2730 23.0706 23.2558 PRESSURE: 41454500 -456.129 -70.2434 11.4382 -70.2434 -30.3686 254.201 11.4382 254.201 457.651 GPRESSURE: 41454500 -161.702 -36.1589 67.287 -317.856 -252.142 123.13 117.647 64.9955 481.908 PRESSAVG: 41454500 82.7414 -26.8001 30.7463 -26.8001 9.56613 -46.5279 30.7463 -46.5279 4.06748 GPRESSAVG: 41454500 83.3946 -26.4942 30.4062 -26.7726 9.54405 -47.3944 28.6857 -47.5886 2.59996 TIMING: 41454500 CPU: 4538.17, 0.00861045/step Wall: 4538.17, 0.00861045/step, 20.4391 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41454500 1893.0286 10297.4834 6887.9808 73.8273 -67635.9706 -480.1594 0.0000 0.0000 21871.4660 -27092.3438 309.0767 -48963.8098 -26915.9910 310.8364 -9.6155 22.6878 312070.8959 32.1250 31.8462 LDB: ============= START OF LOAD BALANCING ============== 4542.09 LDB: ============== END OF LOAD BALANCING =============== 4542.09 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4542.09 LDB: ============= START OF LOAD BALANCING ============== 4542.44 LDB: Largest compute 952 load 0.041792 is 13.8% of average load 0.302566 LDB: Average compute 0.010192 is 3.4% of average load 0.302566 LDB: TIME 4542.44 LOAD: AVG 0.302566 MAX 0.338536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4542.45 LOAD: AVG 0.302566 MAX 0.338536 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4542.45 LOAD: AVG 0.302566 MAX 0.319015 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4542.45 LDB: =============== DONE WITH MIGRATION ================ 4542.45 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41455000 WRITING COORDINATES TO RESTART FILE AT STEP 41455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41455000 87.1583 351.757 -186.368 351.757 -283.166 39.3996 -186.368 39.3996 -393.553 GPRESSURE: 41455000 2.05307 347.958 -278.56 351.089 -246.004 -97.9052 -179.535 39.9361 -310.714 PRESSAVG: 41455000 45.0465 37.797 50.2869 37.797 -30.5162 -12.3988 50.2869 -12.3988 28.1682 GPRESSAVG: 41455000 44.3434 40.5864 51.0319 37.546 -32.0144 -10.3661 52.421 -11.8728 30.9791 TIMING: 41455000 CPU: 4542.46, 0.00858494/step Wall: 4542.46, 0.00858494/step, 20.3773 hours remaining, 3784.609375 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: 41455000 1826.8886 10210.6513 6897.7287 72.4851 -67370.6397 -802.4537 0.0000 0.0000 22067.1842 -27098.1555 311.8425 -49165.3397 -26917.6609 310.8483 -196.5202 -184.8882 311513.7257 14.2329 14.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41455000 PRESSURE: 41455500 -284.168 301.526 -240.496 301.526 336.683 186.688 -240.496 186.688 70.5572 GPRESSURE: 41455500 -203.958 332.051 -198.04 352.583 211.065 85.6492 -246.8 226.364 208.521 PRESSAVG: 41455500 81.0863 14.1862 8.97744 14.1862 -18.2304 -1.09666 8.97744 -1.09666 -14.9438 GPRESSAVG: 41455500 81.7827 17.1341 9.2969 15.4951 -17.8813 -1.22069 9.85606 -1.39678 -16.0154 TIMING: 41455500 CPU: 4546.75, 0.00856751/step Wall: 4546.75, 0.00856751/step, 20.3348 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41455500 1876.0388 10505.3619 6876.8015 87.3628 -67494.8344 -676.5612 0.0000 0.0000 21969.9416 -26855.8889 310.4683 -48825.8306 -26690.1441 311.0505 41.0239 71.8759 311659.7791 15.9707 15.9620 PRESSURE: 41456000 -46.1589 258.4 133.473 258.4 481.226 -166.855 133.473 -166.855 527.498 GPRESSURE: 41456000 -94.8792 41.3473 229.123 125.678 519.351 -170.775 167.765 -286.097 561.032 PRESSAVG: 41456000 -13.5342 58.6128 8.7327 58.6128 45.1794 -14.2899 8.7327 -14.2899 -0.483599 GPRESSAVG: 41456000 -15.2323 57.3381 9.98597 56.5439 47.6866 -16.0164 8.8537 -14.6286 -0.516762 TIMING: 41456000 CPU: 4551.02, 0.00854147/step Wall: 4551.02, 0.00854147/step, 20.2717 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41456000 1845.2811 10226.8181 6878.5568 77.7907 -67715.1892 -538.0123 0.0000 0.0000 21948.4706 -27276.2843 310.1649 -49224.7549 -27094.5025 310.7135 320.8552 328.5013 312127.3495 10.3872 10.6459 LDB: ============= START OF LOAD BALANCING ============== 4555.84 LDB: ============== END OF LOAD BALANCING =============== 4555.84 LDB: =============== DONE WITH MIGRATION ================ 4555.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4556.18 LDB: Largest compute 2950 load 0.039005 is 13.2% of average load 0.295689 LDB: Average compute 0.010159 is 3.4% of average load 0.295689 LDB: TIME 4556.19 LOAD: AVG 0.295689 MAX 0.321683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4556.19 LOAD: AVG 0.295689 MAX 0.321683 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4556.19 LOAD: AVG 0.295689 MAX 0.31151 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4556.2 LDB: =============== DONE WITH MIGRATION ================ 4556.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41456500 82.6905 10.7047 -100.086 10.7047 -250.504 176.824 -100.086 176.824 167.038 GPRESSURE: 41456500 102.612 -196.017 -218.542 -155.368 -214.821 35.2464 -130.718 66.1286 59.9259 PRESSAVG: 41456500 37.2105 33.8068 14.7338 33.8068 -8.18827 -4.46005 14.7338 -4.46005 10.4491 GPRESSAVG: 41456500 39.1274 30.5107 11.0939 34.2368 -8.30803 -3.4897 16.3136 -6.03704 9.22434 TIMING: 41456500 CPU: 4555.32, 0.00860446/step Wall: 4555.32, 0.00860447/step, 20.4201 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41456500 1849.4416 10442.0341 6904.6107 86.7588 -67756.5865 -594.2002 0.0000 0.0000 21929.4236 -27138.5179 309.8958 -49067.9415 -26962.4314 309.3198 -0.2583 -17.4277 311628.8138 13.1571 13.3479 PRESSURE: 41457000 -173.908 81.2083 25.4943 81.2083 -380.889 -78.6821 25.4943 -78.6821 -33.8154 GPRESSURE: 41457000 -151.095 130.457 -38.9412 150.281 -313.049 -83.3301 -52.4431 -97.5105 -44.6421 PRESSAVG: 41457000 -25.8538 73.1055 30.5459 73.1055 0.803047 6.86153 30.5459 6.86153 -30.054 GPRESSAVG: 41457000 -27.2127 73.7116 31.0696 73.0099 -0.325153 5.74715 31.6876 7.51081 -29.5323 TIMING: 41457000 CPU: 4559.58, 0.00851099/step Wall: 4559.58, 0.00851099/step, 20.1971 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41457000 1922.6347 10382.9790 6833.4919 77.5413 -67765.6332 -581.1952 0.0000 0.0000 21963.0588 -27167.1227 310.3711 -49130.1814 -26996.3269 311.0283 -196.2040 -169.5956 312544.5292 -18.3683 -19.0234 PRESSURE: 41457500 796.189 -103.161 -144.78 -103.161 -12.4063 -65.1071 -144.78 -65.1071 -239.061 GPRESSURE: 41457500 899.177 -114.186 -18.0476 -4.82556 -28.2339 17.2652 -115.755 -108.93 -212.126 PRESSAVG: 41457500 -22.0516 57.6009 -19.1992 57.6009 43.2982 -36.9263 -19.1992 -36.9263 -6.16674 GPRESSAVG: 41457500 -21.6556 58.2508 -19.0651 56.8011 42.3372 -37.4254 -18.7604 -38.5597 -5.2609 TIMING: 41457500 CPU: 4563.86, 0.00857451/step Wall: 4563.86, 0.00857451/step, 20.3466 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41457500 1908.8598 10495.6291 6866.7882 90.0735 -67912.8191 -371.7624 0.0000 0.0000 21670.7237 -27252.5072 306.2399 -48923.2310 -27091.6359 310.2563 181.5741 219.6057 312488.4769 5.0266 5.1402 LDB: ============= START OF LOAD BALANCING ============== 4569.5 LDB: ============== END OF LOAD BALANCING =============== 4569.5 LDB: =============== DONE WITH MIGRATION ================ 4569.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4569.84 LDB: Largest compute 952 load 0.038664 is 13.1% of average load 0.296264 LDB: Average compute 0.010159 is 3.4% of average load 0.296264 LDB: TIME 4569.85 LOAD: AVG 0.296264 MAX 0.323356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4569.85 LOAD: AVG 0.296264 MAX 0.323356 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4569.85 LOAD: AVG 0.296264 MAX 0.312213 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4569.85 LDB: =============== DONE WITH MIGRATION ================ 4569.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41458000 -57.1802 -58.6931 51.8526 -58.6931 430.176 -440.653 51.8526 -440.653 366.85 GPRESSURE: 41458000 96.5254 70.0928 -54.838 29.7263 340.071 -461.11 87.4284 -158.813 317.156 PRESSAVG: 41458000 15.9465 7.82943 -42.621 7.82943 -1.87114 -2.44641 -42.621 -2.44641 -8.07311 GPRESSAVG: 41458000 12.9932 7.02703 -43.3781 10.7196 -1.98745 -2.29449 -42.0456 -1.29476 -7.09866 TIMING: 41458000 CPU: 4568.13, 0.00853562/step Wall: 4568.13, 0.00853563/step, 20.2531 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41458000 1837.9915 10361.8379 6815.1807 81.5125 -67928.3004 -444.5205 0.0000 0.0000 22051.5978 -27224.7004 311.6223 -49276.2982 -27051.6384 310.8263 246.6151 251.2508 312606.7273 2.0008 1.3024 PRESSURE: 41458500 59.7749 -217.194 32.0203 -217.194 48.0528 -230.975 32.0203 -230.975 567.474 GPRESSURE: 41458500 -59.4541 -218.768 90.6531 13.9657 230.378 -226.315 -7.20488 -158.906 567.158 PRESSAVG: 41458500 56.2581 75.6314 10.2823 75.6314 5.23101 -34.2206 10.2823 -34.2206 -10.9584 GPRESSAVG: 41458500 54.9828 71.2863 9.88745 73.8432 6.40092 -34.6538 9.28852 -34.385 -9.59742 TIMING: 41458500 CPU: 4572.38, 0.00850235/step Wall: 4572.38, 0.00850235/step, 20.173 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41458500 1852.5298 10427.0036 6860.5359 89.6585 -67972.2092 -612.9082 0.0000 0.0000 22100.9312 -27254.4583 312.3194 -49355.3895 -27083.4719 310.9519 225.1006 246.0273 311049.4418 16.8435 17.2621 PRESSURE: 41459000 -25.2127 159.772 128.787 159.772 850.867 195.669 128.787 195.669 222.088 GPRESSURE: 41459000 -75.6733 260.512 -20.1656 197.827 884.437 -64.654 72.6911 173.317 296.893 PRESSAVG: 41459000 -25.8402 23.8719 -38.3755 23.8719 8.29496 -26.6971 -38.3755 -26.6971 -27.8958 GPRESSAVG: 41459000 -26.0829 23.9617 -39.0987 25.2769 9.31697 -27.447 -37.2483 -27.562 -29.8475 TIMING: 41459000 CPU: 4576.66, 0.00856398/step Wall: 4576.66, 0.00856398/step, 20.318 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41459000 1828.4292 10419.8734 6905.3046 75.7832 -68105.8618 -478.2261 0.0000 0.0000 21921.2174 -27433.4800 309.7798 -49354.6974 -27266.9782 310.0613 349.2474 368.5522 311354.1484 -15.1470 -15.5378 PRESSURE: 41459500 -98.6777 64.8149 -146.834 64.8149 340.443 97.2554 -146.834 97.2554 -565.594 GPRESSURE: 41459500 -160.387 -123.195 -130.357 108.079 496.814 94.5795 4.96342 247.376 -584.877 PRESSAVG: 41459500 18.415 -5.90663 70.9072 -5.90663 -54.6264 18.1738 70.9072 18.1738 13.4391 GPRESSAVG: 41459500 18.5973 -3.42748 72.7639 -8.09051 -55.3247 17.3809 71.6222 18.2472 15.4312 TIMING: 41459500 CPU: 4580.96, 0.00858861/step Wall: 4580.96, 0.00858861/step, 20.3753 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41459500 1934.6167 10414.9342 6813.7280 74.0999 -68119.0142 -462.6583 0.0000 0.0000 22001.8470 -27342.4467 310.9192 -49344.2937 -27176.1639 310.1150 -107.9426 -82.8165 311402.4989 -7.5908 -7.0987 LDB: ============= START OF LOAD BALANCING ============== 4583.19 LDB: ============== END OF LOAD BALANCING =============== 4583.19 LDB: =============== DONE WITH MIGRATION ================ 4583.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4583.53 LDB: Largest compute 952 load 0.038013 is 12.8% of average load 0.297236 LDB: Average compute 0.010189 is 3.4% of average load 0.297236 LDB: TIME 4583.53 LOAD: AVG 0.297236 MAX 0.3204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4583.53 LOAD: AVG 0.297236 MAX 0.3204 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4583.54 LOAD: AVG 0.297236 MAX 0.313504 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4583.54 LDB: =============== DONE WITH MIGRATION ================ 4583.54 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41460000 WRITING COORDINATES TO RESTART FILE AT STEP 41460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41460000 -95.9937 -75.6526 -52.7587 -75.6526 -533.167 -36.9237 -52.7587 -36.9237 -503.095 GPRESSURE: 41460000 -84.2393 21.382 -69.9198 -105.49 -517.058 78.1441 -16.6038 -217.063 -487.322 PRESSAVG: 41460000 23.6297 -57.6448 -28.4484 -57.6448 -14.3982 -43.8458 -28.4484 -43.8458 21.9862 GPRESSAVG: 41460000 24.2621 -56.5139 -27.7228 -57.4796 -13.6282 -41.4168 -30.094 -42.476 22.8722 TIMING: 41460000 CPU: 4585.21, 0.0085058/step Wall: 4585.21, 0.0085058/step, 20.1776 hours remaining, 3784.609375 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: 41460000 1890.1817 10401.1167 6910.1912 84.8965 -67861.6126 -568.0988 0.0000 0.0000 21851.0990 -27292.2264 308.7889 -49143.3255 -27114.0879 310.1953 -377.4185 -362.8729 310887.1260 10.4059 11.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41460000 PRESSURE: 41460500 176.287 207.778 -198.929 207.778 -443.143 -49.9992 -198.929 -49.9992 -1108.81 GPRESSURE: 41460500 141.118 -40.5199 -248.039 -69.4781 -322.093 48.7113 -203.951 -27.3101 -1054.95 PRESSAVG: 41460500 -39.2068 4.99288 2.84502 4.99288 -19.8243 -46.7172 2.84502 -46.7172 0.591378 GPRESSAVG: 41460500 -38.6794 3.62055 1.94286 5.60092 -21.2284 -46.5905 4.38067 -47.0221 -1.07499 TIMING: 41460500 CPU: 4589.5, 0.00858098/step Wall: 4589.5, 0.00858098/step, 20.3548 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41460500 1873.2800 10462.7068 6898.6804 83.8527 -67694.9005 -665.7135 0.0000 0.0000 22073.2196 -26968.8747 311.9278 -49042.0942 -26793.0371 310.6130 -458.5549 -411.9742 311993.6769 -19.4799 -20.3276 PRESSURE: 41461000 280.156 273.528 -247.365 273.528 108.931 58.009 -247.365 58.009 515.897 GPRESSURE: 41461000 334.615 181.183 -177.845 259.617 1.03359 111.694 -149.929 -63.9917 608.567 PRESSAVG: 41461000 9.4838 -15.3162 -11.7899 -15.3162 3.72453 -95.0957 -11.7899 -95.0957 -6.59502 GPRESSAVG: 41461000 8.94309 -16.2033 -10.1174 -13.1027 1.96526 -98.0892 -12.4678 -93.9518 -5.22547 TIMING: 41461000 CPU: 4593.77, 0.00853335/step Wall: 4593.77, 0.00853335/step, 20.2406 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41461000 1900.4765 10306.0841 6885.9600 80.6734 -67990.2862 -396.3771 0.0000 0.0000 22033.9795 -27179.4898 311.3733 -49213.4694 -27007.4020 311.4076 301.6615 314.7387 311553.2195 2.2044 1.8943 LDB: ============= START OF LOAD BALANCING ============== 4596.86 LDB: ============== END OF LOAD BALANCING =============== 4596.86 LDB: =============== DONE WITH MIGRATION ================ 4596.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4597.21 LDB: Largest compute 140 load 0.039596 is 13.3% of average load 0.298806 LDB: Average compute 0.010184 is 3.4% of average load 0.298806 LDB: TIME 4597.21 LOAD: AVG 0.298806 MAX 0.324683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4597.21 LOAD: AVG 0.298806 MAX 0.324683 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4597.21 LOAD: AVG 0.298806 MAX 0.315189 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4597.22 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4597.22 PRESSURE: 41461500 366.743 217.681 200.661 217.681 -175.643 -411.963 200.661 -411.963 -45.3192 GPRESSURE: 41461500 415.636 275.383 261.767 171.039 -238.555 -637.412 151.066 -190.057 15.6992 PRESSAVG: 41461500 28.4081 -15.9288 -33.1215 -15.9288 -65.3557 -78.4741 -33.1215 -78.4741 -37.3757 GPRESSAVG: 41461500 27.8504 -16.6164 -31.0398 -15.1335 -63.9312 -78.0754 -35.2917 -77.8728 -37.0433 TIMING: 41461500 CPU: 4598.04, 0.00853495/step Wall: 4598.04, 0.00853495/step, 20.2432 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41461500 1838.3182 10357.0403 6901.2614 77.3341 -67654.0248 -730.9717 0.0000 0.0000 21972.9767 -27238.0658 310.5112 -49211.0425 -27068.6324 310.8790 48.5938 64.2600 311136.4666 -24.7744 -24.3747 PRESSURE: 41462000 -112.414 -125.725 -238.995 -125.725 -491.039 106.915 -238.995 106.915 133.101 GPRESSURE: 41462000 -301.878 -29.52 -246.769 -116.323 -433.932 330.518 -168.279 194.75 287.383 PRESSAVG: 41462000 38.203 49.9268 21.5348 49.9268 -43.4164 -78.8443 21.5348 -78.8443 -0.681074 GPRESSAVG: 41462000 36.0952 50.9029 19.0269 50.3717 -42.9141 -77.035 21.8986 -81.4351 -1.38037 TIMING: 41462000 CPU: 4602.33, 0.00858707/step Wall: 4602.33, 0.00858707/step, 20.3657 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41462000 1877.9881 10449.7498 6869.0801 77.3073 -67916.9173 -558.0689 0.0000 0.0000 21818.3100 -27382.5509 308.3256 -49200.8609 -27214.5865 309.3962 -156.7840 -149.4757 312675.5814 -1.9648 -2.7331 PRESSURE: 41462500 -87.8425 -155.546 155.916 -155.546 -369.605 386.704 155.916 386.704 1083.05 GPRESSURE: 41462500 -91.0561 -290.876 227.836 -3.12881 -301.309 303.076 160.718 283.449 1001.77 PRESSAVG: 41462500 30.2629 -18.4329 -25.9239 -18.4329 -69.4228 26.9667 -25.9239 26.9667 24.8804 GPRESSAVG: 41462500 31.3775 -18.3182 -26.5302 -18.8432 -69.1436 27.8754 -24.498 27.7723 23.7623 TIMING: 41462500 CPU: 4606.63, 0.00860181/step Wall: 4606.63, 0.00860181/step, 20.3994 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41462500 1888.4374 10515.9457 6867.9651 84.5011 -68025.6149 -513.7170 0.0000 0.0000 21647.7491 -27534.7335 305.9153 -49182.4826 -27370.0471 309.6786 208.5357 203.1346 311420.3245 -4.7598 -4.6679 LDB: ============= START OF LOAD BALANCING ============== 4610.56 LDB: ============== END OF LOAD BALANCING =============== 4610.56 LDB: =============== DONE WITH MIGRATION ================ 4610.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4610.9 LDB: Largest compute 140 load 0.039970 is 13.4% of average load 0.297293 LDB: Average compute 0.010235 is 3.4% of average load 0.297293 LDB: TIME 4610.91 LOAD: AVG 0.297293 MAX 0.318165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4610.91 LOAD: AVG 0.297293 MAX 0.318165 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4610.91 LOAD: AVG 0.297293 MAX 0.313244 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4610.91 LDB: =============== DONE WITH MIGRATION ================ 4610.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41463000 -923.696 -274.665 -78.7864 -274.665 -275.007 -129.099 -78.7864 -129.099 -1137 GPRESSURE: 41463000 -789.523 -275.824 -3.96733 -363.812 -344.569 -235.038 -151.863 -150.981 -1151.58 PRESSAVG: 41463000 -84.3118 -35.9011 69.189 -35.9011 46.6408 -21.6123 69.189 -21.6123 1.20422 GPRESSAVG: 41463000 -85.3299 -34.9628 68.4176 -35.8487 44.8349 -21.1056 70.2731 -21.5448 0.458433 TIMING: 41463000 CPU: 4610.91, 0.00855798/step Wall: 4610.91, 0.00855798/step, 20.2943 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41463000 1876.3578 10378.1312 6890.7706 85.6184 -67814.5852 -705.3158 0.0000 0.0000 21839.0058 -27450.0172 308.6180 -49289.0230 -27274.9380 309.1634 -778.5675 -761.8892 311551.6016 -12.1556 -13.3456 PRESSURE: 41463500 -62.4708 -153.258 -90.2024 -153.258 -473.277 -301.221 -90.2024 -301.221 659.359 GPRESSURE: 41463500 -61.6535 -66.273 -98.8082 -146.179 -332.795 -184.131 -56.748 -267.523 579.939 PRESSAVG: 41463500 -18.9855 15.5361 -25.4199 15.5361 -3.48359 -48.1453 -25.4199 -48.1453 33.1711 GPRESSAVG: 41463500 -19.1505 17.4577 -25.5035 15.4501 -1.21371 -46.5018 -25.8098 -48.0435 32.6685 TIMING: 41463500 CPU: 4615.21, 0.00859264/step Wall: 4615.21, 0.00859264/step, 20.3753 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41463500 1871.5641 10255.9150 6884.3439 84.4047 -68113.4084 -405.2782 0.0000 0.0000 21883.6731 -27538.7859 309.2492 -49422.4589 -27367.6989 309.8889 41.2038 61.8302 310634.1467 3.5674 4.1015 PRESSURE: 41464000 50.5931 334.355 -92.8969 334.355 -651.168 92.3808 -92.8969 92.3808 -556.151 GPRESSURE: 41464000 40.8477 342.104 -117.833 226.363 -653.053 100.836 19.1994 29.8561 -560.948 PRESSAVG: 41464000 25.4495 59.8638 21.4488 59.8638 28.606 -10.1802 21.4488 -10.1802 4.53986 GPRESSAVG: 41464000 23.7354 58.9709 20.1474 61.2068 30.2806 -9.95822 21.6374 -12.1633 5.7513 TIMING: 41464000 CPU: 4619.51, 0.00860837/step Wall: 4619.51, 0.00860837/step, 20.4114 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41464000 1908.3744 10305.2804 6883.1116 78.8583 -68075.5690 -679.4481 0.0000 0.0000 21830.6046 -27748.7878 308.4993 -49579.3924 -27576.4710 308.1599 -385.5755 -391.0512 310628.6425 19.5318 19.9224 LDB: ============= START OF LOAD BALANCING ============== 4624.34 LDB: ============== END OF LOAD BALANCING =============== 4624.34 LDB: =============== DONE WITH MIGRATION ================ 4624.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4624.68 LDB: Largest compute 2950 load 0.038828 is 13.1% of average load 0.296400 LDB: Average compute 0.010180 is 3.4% of average load 0.296400 LDB: TIME 4624.68 LOAD: AVG 0.2964 MAX 0.327399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4624.68 LOAD: AVG 0.2964 MAX 0.327399 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4624.68 LOAD: AVG 0.2964 MAX 0.312427 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4624.69 LDB: =============== DONE WITH MIGRATION ================ 4624.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41464500 -60.1764 261.34 385.521 261.34 -274.564 -45.3389 385.521 -45.3389 333.683 GPRESSURE: 41464500 18.186 235.376 259.275 274.282 -175.563 -69.2106 401.056 139.136 225.806 PRESSAVG: 41464500 20.32 33.9824 -30.1842 33.9824 -26.9179 -16.4406 -30.1842 -16.4406 -7.31656 GPRESSAVG: 41464500 21.945 32.5942 -32.8754 34.5152 -28.3333 -17.6359 -30.9502 -17.5288 -7.26651 TIMING: 41464500 CPU: 4623.81, 0.00860676/step Wall: 4623.81, 0.00860676/step, 20.4064 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41464500 1872.0146 10341.8393 6864.7069 94.6269 -68261.0527 -294.4979 0.0000 0.0000 21712.3310 -27670.0318 306.8279 -49382.3628 -27489.4076 308.6719 -0.3526 22.8098 311574.9257 -4.6382 -4.5516 WRITING COORDINATES TO DCD FILE AT STEP 41465000 WRITING COORDINATES TO RESTART FILE AT STEP 41465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41465000 661.994 369.814 -17.0428 369.814 -4.36811 146.92 -17.0428 146.92 192.031 GPRESSURE: 41465000 655.948 139.331 79.5981 161.528 11.7178 241.874 98.1068 25.106 195.802 PRESSAVG: 41465000 -34.6717 76.7216 -13.4878 76.7216 23.0907 -49.0145 -13.4878 -49.0145 -2.31111 GPRESSAVG: 41465000 -35.8809 77.5796 -13.6732 76.8875 23.5943 -48.54 -14.6899 -47.4108 -3.57551 TIMING: 41465000 CPU: 4628.14, 0.00864775/step Wall: 4628.14, 0.00864775/step, 20.5024 hours remaining, 3784.609375 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: 41465000 1836.2309 10402.1523 6884.0825 78.1977 -68026.9883 -449.9795 0.0000 0.0000 21826.6770 -27449.6274 308.4438 -49276.3044 -27284.7532 308.9035 283.2191 287.8224 310595.0169 -4.6307 -5.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41465000 PRESSURE: 41465500 -242.025 238.926 109.165 238.926 -17.7999 -328.189 109.165 -328.189 -247.955 GPRESSURE: 41465500 -125.49 83.1177 -11.053 379.728 -78.9869 -254.415 249.033 -151.976 -311.794 PRESSAVG: 41465500 -63.211 73.5078 57.2899 73.5078 30.5525 -35.9667 57.2899 -35.9667 -7.18875 GPRESSAVG: 41465500 -62.4515 73.4883 56.825 73.6296 32.6171 -35.5009 60.3652 -34.3399 -8.84837 TIMING: 41465500 CPU: 4632.43, 0.0085948/step Wall: 4632.43, 0.0085948/step, 20.3756 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41465500 1863.4925 10455.0415 6878.7385 77.8662 -67646.6476 -729.5689 0.0000 0.0000 21793.8221 -27307.2556 307.9795 -49101.0777 -27140.4854 310.3849 -169.2602 -172.0906 311863.2443 -13.2824 -12.8942 LDB: ============= START OF LOAD BALANCING ============== 4638.05 LDB: ============== END OF LOAD BALANCING =============== 4638.05 LDB: =============== DONE WITH MIGRATION ================ 4638.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4638.38 LDB: Largest compute 138 load 0.039529 is 13.3% of average load 0.296825 LDB: Average compute 0.010186 is 3.4% of average load 0.296825 LDB: TIME 4638.39 LOAD: AVG 0.296825 MAX 0.319394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4638.39 LOAD: AVG 0.296825 MAX 0.319394 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4638.39 LOAD: AVG 0.296825 MAX 0.313087 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4638.39 LDB: =============== DONE WITH MIGRATION ================ 4638.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41466000 -244.569 -453.605 140.021 -453.605 -245.114 116.612 140.021 116.612 -624.07 GPRESSURE: 41466000 -215.821 -556.566 67.5188 -226.649 -285.79 7.52274 118.417 355.748 -584.51 PRESSAVG: 41466000 -32.355 63.5783 -41.1459 63.5783 5.06027 -9.55581 -41.1459 -9.55581 21.8986 GPRESSAVG: 41466000 -32.8884 62.8162 -43.6508 64.7736 3.24223 -10.866 -41.2127 -9.61201 22.0866 TIMING: 41466000 CPU: 4636.67, 0.008465/step Wall: 4636.67, 0.008465/step, 20.0668 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41466000 1854.1749 10504.9754 6900.7172 100.8427 -67994.8143 -488.8558 0.0000 0.0000 21973.5845 -27149.3754 310.5198 -49122.9598 -26977.6437 309.7599 -371.2510 -362.0402 311440.0606 -1.7987 -2.5198 PRESSURE: 41466500 -358.756 -241.083 -365.918 -241.083 -356.39 84.707 -365.918 84.707 -498.249 GPRESSURE: 41466500 -275.595 -286.826 -130.589 -217.153 -307.664 38.3006 -369.504 -48.943 -602.015 PRESSAVG: 41466500 -19.6949 40.6295 42.1017 40.6295 49.768 13.783 42.1017 13.783 -19.9395 GPRESSAVG: 41466500 -21.8322 40.2167 41.5384 39.5265 50.2135 13.1381 42.5013 14.8383 -19.9938 TIMING: 41466500 CPU: 4640.9, 0.00846003/step Wall: 4640.9, 0.00846003/step, 20.0538 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41466500 1864.0943 10496.0885 6917.7211 79.6763 -67922.3014 -495.9486 0.0000 0.0000 21922.3226 -27138.3473 309.7954 -49060.6699 -26969.5004 311.4111 -404.4648 -395.0914 312854.3469 3.3779 2.7958 PRESSURE: 41467000 449.059 291.755 164.064 291.755 -808.122 246.12 164.064 246.12 -86.696 GPRESSURE: 41467000 356.686 238.478 177.88 280.418 -669.729 350.336 126.233 178.778 -136.251 PRESSAVG: 41467000 -42.2309 49.4448 17.0625 49.4448 -16.3953 -0.436886 17.0625 -0.436886 -13.6548 GPRESSAVG: 41467000 -41.2209 48.3603 15.4203 49.8109 -16.6874 3.14232 16.4874 -3.71831 -12.9469 TIMING: 41467000 CPU: 4645.18, 0.00857141/step Wall: 4645.18, 0.00857141/step, 20.3166 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41467000 1872.2120 10320.4672 6916.5234 83.2909 -67733.6302 -681.9609 0.0000 0.0000 22034.1540 -27188.9435 311.3758 -49223.0975 -27003.1502 310.9449 -148.5863 -149.7645 312164.1710 -24.0936 -23.6184 PRESSURE: 41467500 -114.801 -119.184 90.34 -119.184 61.7927 128.796 90.34 128.796 645.5 GPRESSURE: 41467500 60.6817 -63.5992 227.912 -263.763 -144.009 193.255 142.478 298.692 780.348 PRESSAVG: 41467500 26.5086 1.58013 -3.48305 1.58013 -52.8168 -12.7819 -3.48305 -12.7819 14.3655 GPRESSAVG: 41467500 26.6848 2.67048 -2.27496 2.3319 -51.7381 -14.2463 -2.39832 -10.7407 13.7427 TIMING: 41467500 CPU: 4649.49, 0.00862343/step Wall: 4649.49, 0.00862343/step, 20.4387 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41467500 1857.1541 10312.5576 6859.9512 71.1662 -67975.7737 -584.0648 0.0000 0.0000 22121.8222 -27337.1874 312.6146 -49459.0095 -27159.0069 309.6253 197.4973 232.3403 310439.1729 -3.9809 -3.7702 LDB: ============= START OF LOAD BALANCING ============== 4651.74 LDB: ============== END OF LOAD BALANCING =============== 4651.74 LDB: =============== DONE WITH MIGRATION ================ 4651.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4652.08 LDB: Largest compute 952 load 0.043824 is 14.7% of average load 0.297323 LDB: Average compute 0.010192 is 3.4% of average load 0.297323 LDB: TIME 4652.08 LOAD: AVG 0.297323 MAX 0.318713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4652.08 LOAD: AVG 0.297323 MAX 0.318713 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4652.08 LOAD: AVG 0.297323 MAX 0.313576 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4652.08 LDB: =============== DONE WITH MIGRATION ================ 4652.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 41468000 -248.681 380.312 38.376 380.312 -357.548 44.8161 38.376 44.8161 -128.24 GPRESSURE: 41468000 -316.046 481.568 52.034 509.26 -239.541 32.0543 237.019 -47.745 -148.819 PRESSAVG: 41468000 125.701 14.1674 -5.71693 14.1674 -71.9075 -0.946129 -5.71693 -0.946129 -4.38659 GPRESSAVG: 41468000 127.676 16.4287 -5.90934 12.6466 -72.417 0.731092 -8.20434 -2.58147 -5.39939 TIMING: 41468000 CPU: 4653.81, 0.00862416/step Wall: 4653.81, 0.00862416/step, 20.4392 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41468000 1868.6503 10452.3426 6881.3929 74.8675 -68044.0408 -505.9054 0.0000 0.0000 21929.0926 -27343.6004 309.8911 -49272.6931 -27169.4339 310.7152 -244.8234 -234.8019 312080.6609 16.4688 16.6200 PRESSURE: 41468500 362.063 67.6091 -422.771 67.6091 6.05439 -235.132 -422.771 -235.132 -346.69 GPRESSURE: 41468500 323.085 8.83762 -248.927 3.55199 -43.1639 -122.712 -369.507 -343.612 -273.24 PRESSAVG: 41468500 13.4904 -17.1168 -39.4544 -17.1168 -74.7889 0.827911 -39.4544 0.827911 -21.2997 GPRESSAVG: 41468500 11.2012 -18.4804 -41.07 -16.2761 -74.0089 -0.596728 -37.8044 0.352782 -21.0144 TIMING: 41468500 CPU: 4658.09, 0.00857628/step Wall: 4658.09, 0.00857628/step, 20.3246 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41468500 1842.6416 10260.8700 6911.3484 88.3278 -67975.0316 -519.4915 0.0000 0.0000 21816.0274 -27575.3078 308.2933 -49391.3352 -27389.7774 308.9590 7.1423 2.2271 312244.4509 -27.5327 -27.9407 PRESSURE: 41469000 28.4212 -22.1786 174.407 -22.1786 -87.6871 194.335 174.407 194.335 381.782 GPRESSURE: 41469000 158.113 -92.4011 381.766 73.1827 -36.7137 390.037 206.6 371.049 261.985 PRESSAVG: 41469000 -25.7571 -24.5746 4.39581 -24.5746 38.3877 -2.94784 4.39581 -2.94784 -3.10978 GPRESSAVG: 41469000 -26.6325 -24.6437 3.54408 -23.4919 38.8652 -2.5026 4.91927 -4.13266 -4.49925 TIMING: 41469000 CPU: 4662.36, 0.00852811/step Wall: 4662.36, 0.00852811/step, 20.2092 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41469000 1833.9836 10317.8697 6842.8886 82.6032 -67733.1357 -480.1182 0.0000 0.0000 21762.5083 -27373.4006 307.5370 -49135.9088 -27208.9171 308.5546 107.5052 127.7949 311961.8926 3.1736 2.5778 LDB: ============= START OF LOAD BALANCING ============== 4665.46 LDB: ============== END OF LOAD BALANCING =============== 4665.47 LDB: =============== DONE WITH MIGRATION ================ 4665.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4665.82 LDB: Largest compute 137 load 0.039116 is 13.0% of average load 0.300921 LDB: Average compute 0.010179 is 3.4% of average load 0.300921 LDB: TIME 4665.82 LOAD: AVG 0.300921 MAX 0.328819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4665.82 LOAD: AVG 0.300921 MAX 0.328819 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4665.82 LOAD: AVG 0.300921 MAX 0.317133 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4665.83 LDB: =============== DONE WITH MIGRATION ================ 4665.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 41469500 460.778 473.876 64.3881 473.876 -54.3133 -260.297 64.3881 -260.297 212.127 GPRESSURE: 41469500 312.361 151.604 57.0002 315.768 132.974 -220.288 -14.2951 -395.595 115.965 PRESSAVG: 41469500 52.3336 -9.45286 -29.373 -9.45286 -32.7705 -25.6571 -29.373 -25.6571 16.5233 GPRESSAVG: 41469500 53.1104 -8.91359 -28.9393 -9.95202 -32.9719 -24.5067 -29.8079 -25.3852 16.2324 TIMING: 41469500 CPU: 4666.69, 0.00867059/step Wall: 4666.69, 0.00867059/step, 20.5457 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41469500 1853.8494 10272.5522 6851.7531 95.4565 -67788.8580 -656.6310 0.0000 0.0000 21712.8831 -27658.9947 306.8357 -49371.8778 -27498.1990 308.4526 206.1973 187.0998 310872.9336 12.0288 12.1236 WRITING COORDINATES TO DCD FILE AT STEP 41470000 WRITING COORDINATES TO RESTART FILE AT STEP 41470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41470000 202.424 151.637 140.54 151.637 213.858 -377.142 140.54 -377.142 58.4419 GPRESSURE: 41470000 254.025 54.6369 292.769 73.6326 281.024 -474.996 213.922 -231.806 36.8903 PRESSAVG: 41470000 0.0920789 42.8782 25.3691 42.8782 -10.3746 0.3512 25.3691 0.3512 0.441823 GPRESSAVG: 41470000 -2.10826 43.4664 25.9408 43.1614 -9.18728 -1.17687 26.1017 2.61233 -0.0777725 TIMING: 41470000 CPU: 4671.03, 0.00867582/step Wall: 4671.03, 0.00867582/step, 20.5569 hours remaining, 3784.609375 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: 41470000 1834.6863 10253.3263 6904.4603 94.9672 -68013.6125 -373.0911 0.0000 0.0000 21881.5554 -27417.7081 309.2193 -49299.2635 -27250.1152 308.6375 158.2414 190.6465 311403.9796 -3.2802 -3.7911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41470000 PRESSURE: 41470500 295.974 -173.788 -115.675 -173.788 -404.894 60.2052 -115.675 60.2052 -445.419 GPRESSURE: 41470500 236.8 -299.048 -155.135 -65.1889 -402.484 178.168 -76.8557 -201.266 -388.533 PRESSAVG: 41470500 78.3076 -13.4304 -6.16395 -13.4304 -52.3593 35.9438 -6.16395 35.9438 17.3925 GPRESSAVG: 41470500 80.7148 -12.011 -7.97988 -12.3297 -52.5869 37.6903 -4.87181 36.8517 17.9717 TIMING: 41470500 CPU: 4675.34, 0.00862458/step Wall: 4675.34, 0.00862458/step, 20.4343 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41470500 1884.3209 10338.1340 6832.7316 89.4232 -67903.4104 -568.0407 0.0000 0.0000 21983.8430 -27342.9983 310.6648 -49326.8413 -27165.5505 309.0248 -184.7795 -184.7391 312244.1133 14.4469 15.3665 LDB: ============= START OF LOAD BALANCING ============== 4679.3 LDB: ============== END OF LOAD BALANCING =============== 4679.3 LDB: =============== DONE WITH MIGRATION ================ 4679.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4679.64 LDB: Largest compute 137 load 0.040649 is 13.7% of average load 0.295787 LDB: Average compute 0.010183 is 3.4% of average load 0.295787 LDB: TIME 4679.64 LOAD: AVG 0.295787 MAX 0.323722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4679.64 LOAD: AVG 0.295787 MAX 0.323722 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4679.64 LOAD: AVG 0.295787 MAX 0.311893 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4679.65 LDB: =============== DONE WITH MIGRATION ================ 4679.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41471000 175.058 260.817 155.956 260.817 10.3762 257.531 155.956 257.531 79.4668 GPRESSURE: 41471000 275.265 210.135 124.554 -34.841 -18.7309 144.633 254.065 66.2686 38.2893 PRESSAVG: 41471000 -22.7875 -57.3019 -39.9615 -57.3019 45.889 8.80331 -39.9615 8.80331 5.3661 GPRESSAVG: 41471000 -22.8057 -59.4412 -40.0583 -57.8067 47.8531 8.23308 -41.6401 9.15197 5.0782 TIMING: 41471000 CPU: 4679.64, 0.00859558/step Wall: 4679.64, 0.00859558/step, 20.3644 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41471000 1885.5999 10354.2737 6852.4217 81.2730 -67944.1097 -527.9991 0.0000 0.0000 21990.5481 -27307.9924 310.7595 -49298.5405 -27135.7614 310.7410 88.3003 98.2744 310544.6637 9.4892 10.0419 PRESSURE: 41471500 -443.745 158.724 158.897 158.724 -370.428 -224.178 158.897 -224.178 -171.197 GPRESSURE: 41471500 -471.34 70.4297 198.099 85.3595 -414.465 -217.475 283.487 -199.583 -96.4709 PRESSAVG: 41471500 51.7519 -49.9363 16.7666 -49.9363 -35.0226 6.10112 16.7666 6.10112 -26.8048 GPRESSAVG: 41471500 50.9 -50.1654 16.875 -50.403 -34.0877 5.52379 16.3952 4.58623 -24.5828 TIMING: 41471500 CPU: 4683.88, 0.00848543/step Wall: 4683.88, 0.00848543/step, 20.1022 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41471500 1858.5721 10406.5244 6882.1732 79.3680 -67711.5176 -554.3102 0.0000 0.0000 21899.5211 -27139.6690 309.4732 -49039.1901 -26973.3444 310.3272 -328.4566 -327.4252 312723.3028 -3.3585 -2.5902 PRESSURE: 41472000 -684.735 56.77 -248.042 56.77 -825.402 85.552 -248.042 85.552 -261.8 GPRESSURE: 41472000 -586.38 301.671 -216.524 226.964 -765.759 33.5701 -194.6 -29.7223 -341.349 PRESSAVG: 41472000 19.1376 -14.0516 26.5273 -14.0516 -48.7849 -5.06867 26.5273 -5.06867 -15.2229 GPRESSAVG: 41472000 19.5171 -13.5775 25.9573 -14.3243 -50.6608 -4.4259 27.5558 -5.43451 -14.6409 TIMING: 41472000 CPU: 4688.14, 0.00851372/step Wall: 4688.14, 0.00851372/step, 20.1681 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41472000 1903.4984 10300.1506 6867.9478 110.3755 -67647.1098 -688.1198 0.0000 0.0000 21838.5022 -27314.7551 308.6109 -49153.2573 -27135.7411 309.9909 -590.6456 -564.4960 312803.0171 -14.9567 -15.2615 LDB: ============= START OF LOAD BALANCING ============== 4692.95 LDB: ============== END OF LOAD BALANCING =============== 4692.95 LDB: =============== DONE WITH MIGRATION ================ 4692.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4693.29 LDB: Largest compute 2937 load 0.038514 is 13.0% of average load 0.295499 LDB: Average compute 0.010167 is 3.4% of average load 0.295499 LDB: TIME 4693.29 LOAD: AVG 0.295499 MAX 0.32471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4693.3 LOAD: AVG 0.295499 MAX 0.32471 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4693.3 LOAD: AVG 0.295499 MAX 0.311451 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4693.3 LDB: =============== DONE WITH MIGRATION ================ 4693.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41472500 132.46 -289.669 -366.006 -289.669 -467.899 116.393 -366.006 116.393 -213.827 GPRESSURE: 41472500 96.4949 -265.964 -372.675 -276.843 -369.178 211.601 -303.756 -62.1332 -230.675 PRESSAVG: 41472500 17.6753 6.3999 16.1965 6.3999 33.9207 16.3224 16.1965 16.3224 24.6158 GPRESSAVG: 41472500 17.3682 6.54981 14.8708 6.64387 35.9135 16.1816 15.7157 15.3968 24.7561 TIMING: 41472500 CPU: 4692.45, 0.00862479/step Wall: 4692.45, 0.00862479/step, 20.43 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41472500 1884.8094 10341.2499 6893.5172 81.5789 -67754.6802 -627.3049 0.0000 0.0000 21831.1176 -27349.7121 308.5065 -49180.8297 -27183.5351 310.5270 -183.0886 -167.7861 311789.6003 25.4039 26.0126 PRESSURE: 41473000 260.619 -48.082 -43.5358 -48.082 602.627 -91.838 -43.5358 -91.838 533.466 GPRESSURE: 41473000 255.898 71.6685 -90.5938 -54.3097 760.212 -111.043 28.7133 -13.8551 472.332 PRESSAVG: 41473000 -31.6303 -26.3452 0.556466 -26.3452 14.6037 23.3147 0.556466 23.3147 12.0121 GPRESSAVG: 41473000 -30.9218 -24.4708 1.43939 -25.9894 12.985 22.1104 -0.33423 23.9475 12.0207 TIMING: 41473000 CPU: 4696.79, 0.00866662/step Wall: 4696.79, 0.00866662/step, 20.5278 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41473000 1897.9412 10343.8635 6849.9018 76.1634 -67944.8643 -422.4501 0.0000 0.0000 22094.2306 -27105.2138 312.2247 -49199.4444 -26929.3831 310.0704 465.5707 496.1475 311768.3602 -1.6715 -1.9721 PRESSURE: 41473500 334.054 -131.838 43.2267 -131.838 -296.825 -116.884 43.2267 -116.884 -557.8 GPRESSURE: 41473500 228.281 -59.9633 78.2421 -62.9332 -137.486 -110.921 2.40979 -73.0775 -512.668 PRESSAVG: 41473500 -21.5964 -60.8046 -9.5314 -60.8046 11.6069 46.2798 -9.5314 46.2798 -9.35925 GPRESSAVG: 41473500 -20.3066 -58.9115 -9.64785 -59.5287 12.9123 46.3891 -9.46685 46.2475 -11.6073 TIMING: 41473500 CPU: 4701.08, 0.00858683/step Wall: 4701.08, 0.00858682/step, 20.3377 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41473500 1823.3764 10341.8791 6879.1557 79.3913 -67498.0387 -628.2146 0.0000 0.0000 21773.9588 -27228.4918 307.6988 -49002.4507 -27062.3280 310.0861 -173.5236 -140.6242 311747.7768 -6.4496 -6.3338 LDB: ============= START OF LOAD BALANCING ============== 4706.76 LDB: ============== END OF LOAD BALANCING =============== 4706.76 LDB: =============== DONE WITH MIGRATION ================ 4706.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4707.12 LDB: Largest compute 127 load 0.037857 is 12.5% of average load 0.303486 LDB: Average compute 0.010162 is 3.3% of average load 0.303486 LDB: TIME 4707.12 LOAD: AVG 0.303486 MAX 0.341686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4707.12 LOAD: AVG 0.303486 MAX 0.341686 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4707.13 LOAD: AVG 0.303486 MAX 0.320011 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4707.13 LDB: =============== DONE WITH MIGRATION ================ 4707.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41474000 -384.211 82.9985 -341.42 82.9985 298.699 196.318 -341.42 196.318 -141.447 GPRESSURE: 41474000 -279.031 61.4959 -538.321 133.797 294.201 404.572 -214.151 -21.743 -188.884 PRESSAVG: 41474000 36.2633 -28.477 -6.01717 -28.477 -48.0545 62.3123 -6.01717 62.3123 1.35538 GPRESSAVG: 41474000 35.2706 -30.3786 -7.06535 -25.8205 -47.8128 63.2137 -7.12898 60.089 2.15199 TIMING: 41474000 CPU: 4705.42, 0.00867667/step Wall: 4705.42, 0.00867667/step, 20.5493 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41474000 1889.2708 10125.2094 6890.0518 97.0871 -67959.0403 -451.4187 0.0000 0.0000 21950.2993 -27458.5406 310.1908 -49408.8399 -27284.2661 308.5210 -75.6529 -57.9047 312634.6007 -3.4786 -3.4634 PRESSURE: 41474500 -370.647 46.2939 102.598 46.2939 76.5995 -26.3321 102.598 -26.3321 -0.594753 GPRESSURE: 41474500 -299.356 16.6221 -28.7927 127.4 35.1255 -78.6867 -25.9474 -24.3815 -5.80761 PRESSAVG: 41474500 -16.5641 6.22759 -11.545 6.22759 -4.63555 83.6158 -11.545 83.6158 -11.8423 GPRESSAVG: 41474500 -16.5733 4.77791 -11.4746 5.45451 -2.19544 84.1836 -10.9042 85.709 -12.5691 TIMING: 41474500 CPU: 4709.71, 0.00858912/step Wall: 4709.71, 0.00858912/step, 20.3407 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41474500 1851.4035 10239.1777 6879.2058 88.2474 -67608.5294 -599.1084 0.0000 0.0000 21943.5327 -27206.0707 310.0951 -49149.6034 -27027.4736 309.3017 -98.2140 -90.0128 311353.2425 -11.0140 -10.4459 PRESSURE: 41475000 237.538 -356.691 -262.965 -356.691 -26.5466 -83.4252 -262.965 -83.4252 201.121 GPRESSURE: 41475000 323.21 -229.668 -387.124 -368.912 114.971 -173.667 -95.2005 -16.4626 95.0882 PRESSAVG: 41475000 -52.3752 -14.7674 20.4206 -14.7674 5.03082 -51.9586 20.4206 -51.9586 -16.0442 GPRESSAVG: 41475000 -49.726 -10.4078 19.5053 -17.007 4.31175 -54.8103 20.2423 -52.8582 -17.9151 TIMING: 41475000 CPU: 4714.01, 0.00858973/step Wall: 4714.01, 0.00858973/step, 20.341 hours remaining, 3784.609375 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: 41475000 1828.0925 10222.4455 6857.2929 87.4536 -67740.4173 -507.3452 0.0000 0.0000 21862.4946 -27389.9833 308.9500 -49252.4780 -27211.8218 309.3150 137.3709 177.7567 313114.6622 -21.1295 -21.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41475000 WRITING COORDINATES TO DCD FILE AT STEP 41475000 WRITING COORDINATES TO RESTART FILE AT STEP 41475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41475500 -291.986 -219.803 -48.3486 -219.803 -445.382 -362.759 -48.3486 -362.759 -169.217 GPRESSURE: 41475500 -133.912 -115.486 -160.761 -130.78 -613.063 -379.13 56.173 -423.482 -54.7055 PRESSAVG: 41475500 22.767 -2.53752 -9.56561 -2.53752 -24.4373 -80.8712 -9.56561 -80.8712 -0.846058 GPRESSAVG: 41475500 20.7521 -7.1207 -5.6658 0.218713 -24.2023 -81.2144 -12.2127 -79.2517 -0.0266235 TIMING: 41475500 CPU: 4718.32, 0.008618/step Wall: 4718.32, 0.00861801/step, 20.4067 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41475500 1893.1584 10363.2054 6884.4222 70.9318 -67678.8062 -632.6045 0.0000 0.0000 22005.4018 -27094.2911 310.9694 -49099.6929 -26922.6670 309.0430 -302.1950 -267.2269 313149.4653 -0.8388 -1.1589 LDB: ============= START OF LOAD BALANCING ============== 4720.55 LDB: ============== END OF LOAD BALANCING =============== 4720.55 LDB: =============== DONE WITH MIGRATION ================ 4720.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4720.89 LDB: Largest compute 1488 load 0.039299 is 13.3% of average load 0.294881 LDB: Average compute 0.010152 is 3.4% of average load 0.294881 LDB: TIME 4720.9 LOAD: AVG 0.294881 MAX 0.324072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4720.9 LOAD: AVG 0.294881 MAX 0.324072 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4720.9 LOAD: AVG 0.294881 MAX 0.311041 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4720.91 LDB: =============== DONE WITH MIGRATION ================ 4720.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41476000 42.5327 -3.84716 270.111 -3.84716 714.842 38.4875 270.111 38.4875 -118.107 GPRESSURE: 41476000 134.638 -87.515 302.761 -5.12196 630.168 -24.4015 127.612 -73.2815 -100.981 PRESSAVG: 41476000 -35.3053 25.2884 -21.2104 25.2884 -43.2861 6.7804 -21.2104 6.7804 16.4922 GPRESSAVG: 41476000 -35.1659 27.0006 -21.2518 24.4246 -41.3185 6.296 -20.5635 6.45847 15.1779 TIMING: 41476000 CPU: 4722.63, 0.00861506/step Wall: 4722.63, 0.00861506/step, 20.3986 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41476000 1842.2302 10362.5401 6833.9378 93.0897 -67595.0109 -520.8958 0.0000 0.0000 22070.4927 -26913.6163 311.8893 -48984.1090 -26740.1209 310.9233 213.0891 221.2750 311688.3972 -20.6998 -20.4355 PRESSURE: 41476500 -205.312 -464.881 455.093 -464.881 514.787 -442.714 455.093 -442.714 82.3236 GPRESSURE: 41476500 -300.865 -355.368 313.631 -605.445 593.712 -356.728 401.582 -359.92 148.92 PRESSAVG: 41476500 -16.6722 10.0221 20.168 10.0221 -33.6638 -11.209 20.168 -11.209 -19.5215 GPRESSAVG: 41476500 -18.6278 9.65979 20.6976 9.31053 -34.0203 -10.4347 20.9995 -10.5628 -20.0284 TIMING: 41476500 CPU: 4726.92, 0.00859219/step Wall: 4726.92, 0.00859219/step, 20.3432 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41476500 1926.9187 10512.6421 6887.0555 77.3235 -67822.0235 -509.1685 0.0000 0.0000 21889.2864 -27037.9659 309.3286 -48927.2523 -26871.4583 311.8785 130.5996 147.2559 310893.7215 -23.2858 -24.2255 PRESSURE: 41477000 -159.176 288.442 -192.058 288.442 237.666 151.382 -192.058 151.382 302.349 GPRESSURE: 41477000 24.1996 212.518 -40.2313 299.236 228.241 176.676 -369.574 123.246 213.195 PRESSAVG: 41477000 42.8607 46.0704 -3.60702 46.0704 -44.9648 -15.8716 -3.60702 -15.8716 4.27386 GPRESSAVG: 41477000 44.0617 47.0935 -4.81768 43.4987 -43.4728 -16.3301 -3.43327 -14.1507 5.57825 TIMING: 41477000 CPU: 4731.2, 0.00855298/step Wall: 4731.2, 0.00855298/step, 20.2492 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41477000 1854.1164 10396.0429 6840.9528 83.3364 -67860.4800 -540.6280 0.0000 0.0000 22001.2444 -27225.4152 310.9107 -49226.6596 -27050.1902 311.4529 126.9464 155.2120 311474.7394 0.7232 2.0557 LDB: ============= START OF LOAD BALANCING ============== 4734.28 LDB: ============== END OF LOAD BALANCING =============== 4734.28 LDB: =============== DONE WITH MIGRATION ================ 4734.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4734.63 LDB: Largest compute 2960 load 0.042836 is 14.2% of average load 0.302112 LDB: Average compute 0.010241 is 3.4% of average load 0.302112 LDB: TIME 4734.64 LOAD: AVG 0.302112 MAX 0.33288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4734.64 LOAD: AVG 0.302112 MAX 0.33288 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4734.64 LOAD: AVG 0.302112 MAX 0.318676 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4734.65 LDB: =============== DONE WITH MIGRATION ================ 4734.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41477500 206.681 -157.892 -66.7068 -157.892 -99.9286 1.02753 -66.7068 1.02753 310.802 GPRESSURE: 41477500 251.562 -60.7481 -102.592 2.50156 -116.977 167.652 -210.297 139.919 315.842 PRESSAVG: 41477500 -18.5771 2.44554 -27.8584 2.44554 10.9332 -56.3135 -27.8584 -56.3135 3.96502 GPRESSAVG: 41477500 -19.7082 1.21081 -26.7188 4.55449 12.3951 -54.1231 -28.1436 -56.8184 3.98445 TIMING: 41477500 CPU: 4735.48, 0.00856154/step Wall: 4735.48, 0.00856154/step, 20.2683 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41477500 1924.6323 10341.5505 6856.4589 67.8926 -68066.5338 -452.0736 0.0000 0.0000 21780.4962 -27547.5769 307.7912 -49328.0731 -27372.8386 309.0785 139.1848 150.1424 311194.0217 -1.2263 -1.1095 PRESSURE: 41478000 -315.723 -99.4894 131.666 -99.4894 -509.663 83.2236 131.666 83.2236 68.4375 GPRESSURE: 41478000 -420.637 27.4846 231.977 -76.6473 -288.556 136.004 8.81337 13.2523 24.2106 PRESSAVG: 41478000 -34.6996 33.1115 2.63275 33.1115 41.8122 -44.7043 2.63275 -44.7043 1.55487 GPRESSAVG: 41478000 -33.6855 33.3648 2.36488 34.6047 45.5326 -44.5349 1.4265 -47.264 1.63708 TIMING: 41478000 CPU: 4739.75, 0.00854946/step Wall: 4739.75, 0.00854946/step, 20.2385 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41478000 1899.5231 10343.0081 6909.6878 85.1281 -67929.0795 -537.1918 0.0000 0.0000 22012.2793 -27216.6448 311.0666 -49228.9242 -27048.1532 309.9997 -252.3160 -228.3275 310881.4452 2.8891 4.4947 PRESSURE: 41478500 -431.285 218.976 -657.011 218.976 148.092 -203.875 -657.011 -203.875 -694.984 GPRESSURE: 41478500 -331.744 124.895 -560.957 280.198 15.9006 -79.9789 -822.579 -418.847 -651.916 PRESSAVG: 41478500 -68.1888 16.8269 11.8214 16.8269 49.29 -6.58269 11.8214 -6.58269 -13.0866 GPRESSAVG: 41478500 -67.8721 16.1282 12.4067 14.1401 48.8605 -6.15264 11.1619 -6.94491 -11.0029 TIMING: 41478500 CPU: 4744.04, 0.00858073/step Wall: 4744.04, 0.00858073/step, 20.3113 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41478500 1955.6620 10420.7938 6883.6058 91.2683 -67952.3686 -485.2842 0.0000 0.0000 21765.6197 -27320.7031 307.5810 -49086.3229 -27153.3923 310.3864 -326.0592 -322.5866 312441.5911 -10.6618 -10.0048 LDB: ============= START OF LOAD BALANCING ============== 4747.98 LDB: ============== END OF LOAD BALANCING =============== 4747.98 LDB: =============== DONE WITH MIGRATION ================ 4747.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4748.32 LDB: Largest compute 144 load 0.038946 is 13.0% of average load 0.298772 LDB: Average compute 0.010215 is 3.4% of average load 0.298772 LDB: TIME 4748.33 LOAD: AVG 0.298772 MAX 0.325879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4748.33 LOAD: AVG 0.298772 MAX 0.325879 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4748.33 LOAD: AVG 0.298772 MAX 0.314673 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4748.33 LDB: =============== DONE WITH MIGRATION ================ 4748.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41479000 -237.583 -150.978 71.5032 -150.978 -324.93 -81.6916 71.5032 -81.6916 -473.429 GPRESSURE: 41479000 -171.221 23.365 148.275 70.3688 -253.929 -97.331 77.3929 45.5858 -593.07 PRESSAVG: 41479000 -77.6812 50.6477 25.6402 50.6477 90.5798 -48.4071 25.6402 -48.4071 -1.61869 GPRESSAVG: 41479000 -78.209 48.8466 26.7722 50.9321 91.2375 -48.3654 23.6519 -48.9622 -0.425943 TIMING: 41479000 CPU: 4748.34, 0.00859074/step Wall: 4748.34, 0.00859074/step, 20.3338 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41479000 1917.0628 10282.9992 6871.7319 101.9676 -67856.6623 -642.2317 0.0000 0.0000 21786.5742 -27538.5583 307.8771 -49325.1325 -27369.6603 308.5048 -345.3138 -339.4067 312040.6721 3.7600 4.2009 PRESSURE: 41479500 -261.836 212.48 232.567 212.48 -74.6705 31.1359 232.567 31.1359 -728.599 GPRESSURE: 41479500 -391.245 -2.91181 240.673 151.068 -45.4652 7.40985 108.932 109.98 -573.873 PRESSAVG: 41479500 1.9323 85.0454 24.6942 85.0454 56.2499 -54.9064 24.6942 -54.9064 2.30468 GPRESSAVG: 41479500 1.76202 85.0246 23.331 82.5218 56.3738 -55.0223 28.681 -54.5917 3.00403 TIMING: 41479500 CPU: 4752.61, 0.00853807/step Wall: 4752.61, 0.00853807/step, 20.2079 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41479500 1868.6774 10489.6996 6894.5433 94.5591 -67805.5119 -593.5254 0.0000 0.0000 21785.9300 -27265.6280 307.8680 -49051.5580 -27104.9941 308.8113 -355.0351 -336.8613 309724.3693 20.1623 20.3799 WRITING COORDINATES TO DCD FILE AT STEP 41480000 WRITING COORDINATES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41480000 3.28726 33.9715 102.393 33.9715 -286.689 149.561 102.393 149.561 -212.666 GPRESSURE: 41480000 -89.3923 32.9841 -71.2596 87.6185 -228.591 157.245 154.799 238.247 -164.32 PRESSAVG: 41480000 -17.347 8.9885 -8.95337 8.9885 -0.215872 -3.2951 -8.95337 -3.2951 -17.8331 GPRESSAVG: 41480000 -17.8826 9.56398 -7.79605 7.93468 -0.934268 -4.65435 -12.5443 -2.6002 -15.2176 TIMING: 41480000 CPU: 4756.9, 0.00859307/step Wall: 4756.9, 0.00859307/step, 20.3369 hours remaining, 3784.609375 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: 41480000 1880.1490 10355.1374 6927.9544 76.3271 -67912.4406 -490.7177 0.0000 0.0000 22072.5595 -27091.0309 311.9185 -49163.5904 -26921.6992 309.8940 -165.3561 -160.7678 310610.2782 -11.7986 -11.3448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41480000 LDB: ============= START OF LOAD BALANCING ============== 4761.71 LDB: ============== END OF LOAD BALANCING =============== 4761.71 LDB: =============== DONE WITH MIGRATION ================ 4761.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4762.05 LDB: Largest compute 3237 load 0.039150 is 13.2% of average load 0.297158 LDB: Average compute 0.010228 is 3.4% of average load 0.297158 LDB: TIME 4762.06 LOAD: AVG 0.297158 MAX 0.329546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4762.06 LOAD: AVG 0.297158 MAX 0.329546 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4762.06 LOAD: AVG 0.297158 MAX 0.313216 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4762.06 LDB: =============== DONE WITH MIGRATION ================ 4762.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 41480500 319.18 -179.095 -221.695 -179.095 324.806 -380.609 -221.695 -380.609 -265.354 GPRESSURE: 41480500 330.547 -144.661 -223.274 -74.1876 372.124 -361.884 -298.641 -207.224 -209.766 PRESSAVG: 41480500 -50.6791 39.4768 -36.3 39.4768 15.8451 66.181 -36.3 66.181 6.74897 GPRESSAVG: 41480500 -49.8381 37.3861 -35.0231 39.5569 17.5219 66.6359 -36.7263 67.8014 6.65911 TIMING: 41480500 CPU: 4761.18, 0.00854568/step Wall: 4761.18, 0.00854568/step, 20.2236 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41480500 1820.5442 10406.0110 6856.1400 80.5172 -67512.5394 -628.8311 0.0000 0.0000 22047.2857 -26930.8724 311.5613 -48978.1581 -26757.6988 311.4359 126.2107 164.3018 311496.1088 -9.3617 -8.5524 PRESSURE: 41481000 -157.323 -94.1451 -102.832 -94.1451 -14.3209 654.625 -102.832 654.625 470.435 GPRESSURE: 41481000 -93.8874 -0.644901 -27.7797 -30.36 0.247469 779.137 -168.492 342.664 420.411 PRESSAVG: 41481000 -40.2607 21.9112 -9.68727 21.9112 9.0083 -47.809 -9.68727 -47.809 4.74562 GPRESSAVG: 41481000 -40.9499 24.8191 -8.24752 19.6035 10.4111 -45.4465 -11.6088 -47.8416 5.32203 TIMING: 41481000 CPU: 4765.47, 0.00858816/step Wall: 4765.47, 0.00858816/step, 20.3229 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41481000 1872.1956 10334.2357 6838.2940 79.1041 -67516.0721 -630.6231 0.0000 0.0000 21924.5213 -27098.3443 309.8265 -49022.8657 -26932.8295 311.4403 99.5972 108.9238 312676.7430 -8.8356 -8.4056 PRESSURE: 41481500 -637.356 150.396 268.826 150.396 123.794 -242.885 268.826 -242.885 36.3757 GPRESSURE: 41481500 -693.587 151.702 250.247 20.4994 118.352 -353.804 34.5083 -122.941 120.747 PRESSAVG: 41481500 -0.51841 39.5326 -48.7748 39.5326 14.5458 22.5594 -48.7748 22.5594 -27.5219 GPRESSAVG: 41481500 1.24995 37.696 -51.5072 40.4896 14.1412 22.7427 -48.3689 21.9643 -26.8137 TIMING: 41481500 CPU: 4769.8, 0.00866542/step Wall: 4769.8, 0.00866542/step, 20.5046 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41481500 1910.6347 10482.8257 6914.2075 87.2910 -68060.1329 -452.6719 0.0000 0.0000 21964.7293 -27153.1166 310.3947 -49117.8459 -26976.6441 310.3583 -159.0623 -151.4963 312082.1996 -4.4982 -3.8075 LDB: ============= START OF LOAD BALANCING ============== 4775.51 LDB: ============== END OF LOAD BALANCING =============== 4775.51 LDB: =============== DONE WITH MIGRATION ================ 4775.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4775.85 LDB: Largest compute 2960 load 0.041425 is 14.0% of average load 0.295279 LDB: Average compute 0.010147 is 3.4% of average load 0.295279 LDB: TIME 4775.85 LOAD: AVG 0.295279 MAX 0.322953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4775.85 LOAD: AVG 0.295279 MAX 0.322953 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4775.86 LOAD: AVG 0.295279 MAX 0.311048 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4775.86 LDB: =============== DONE WITH MIGRATION ================ 4775.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41482000 -140.465 237.329 -235.707 237.329 286.049 386.563 -235.707 386.563 88.9914 GPRESSURE: 41482000 -136.404 34.4597 -63.6375 330.401 246.417 317.035 -319.022 165.371 108.282 PRESSAVG: 41482000 -14.1745 -62.7998 -36.8722 -62.7998 -31.8111 11.4227 -36.8722 11.4227 10.3254 GPRESSAVG: 41482000 -13.8404 -64.1522 -37.31 -62.0204 -30.2862 12.2667 -38.4251 12.4188 11.4621 TIMING: 41482000 CPU: 4774.14, 0.00867625/step Wall: 4774.14, 0.00867625/step, 20.529 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41482000 1868.2293 10395.9588 6858.4226 85.0539 -67795.9755 -477.9495 0.0000 0.0000 22021.9665 -27044.2939 311.2035 -49066.2604 -26875.3060 310.4778 78.1918 72.7652 312752.1881 -11.8867 -10.8882 PRESSURE: 41482500 125.087 -57.0413 310.225 -57.0413 -17.3546 -566.796 310.225 -566.796 320.741 GPRESSURE: 41482500 207.864 -112.255 317.034 -58.2224 -1.5266 -584.064 241.336 -570.662 246.341 PRESSAVG: 41482500 -44.2549 49.2062 37.7856 49.2062 2.55489 -9.03726 37.7856 -9.03726 29.2627 GPRESSAVG: 41482500 -44.8905 50.4119 38.2432 47.2255 0.786463 -10.4392 37.7181 -8.23384 29.4758 TIMING: 41482500 CPU: 4778.42, 0.00854764/step Wall: 4778.42, 0.00854763/step, 20.2235 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41482500 1854.9878 10343.8886 6861.8269 69.5372 -67643.6991 -642.2324 0.0000 0.0000 22064.7667 -27090.9243 311.8084 -49155.6910 -26927.8769 311.1448 142.8246 150.8927 311842.6708 -4.1458 -4.8761 PRESSURE: 41483000 181.581 -440.04 125.153 -440.04 680.703 -218.182 125.153 -218.182 651.613 GPRESSURE: 41483000 229.323 -423.937 178.45 -380.01 651.618 -150.841 205.636 -119.936 671.102 PRESSAVG: 41483000 9.31614 -88.2084 -2.42258 -88.2084 -6.74664 -55.265 -2.42258 -55.265 -0.936764 GPRESSAVG: 41483000 9.33301 -87.5637 0.813097 -86.6048 -6.06256 -56.0259 -4.29444 -54.9469 -1.54497 TIMING: 41483000 CPU: 4782.73, 0.0086344/step Wall: 4782.73, 0.0086344/step, 20.4275 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41483000 1891.6798 10409.7524 6888.4896 94.8012 -68019.6949 -441.5934 0.0000 0.0000 21971.6365 -27204.9288 310.4923 -49176.5653 -27034.7855 311.4994 504.6326 517.3477 311341.0597 0.5442 0.5752 PRESSURE: 41483500 411.846 -219.024 -134.532 -219.024 -301.344 246.626 -134.532 246.626 -291.964 GPRESSURE: 41483500 288.65 -214.919 -80.9921 -122.302 -190.507 213.62 -224.114 293.199 -238.27 PRESSAVG: 41483500 14.1423 -18.4524 60.0278 -18.4524 16.2505 -20.6514 60.0278 -20.6514 -0.258819 GPRESSAVG: 41483500 13.6542 -16.545 59.7973 -18.7558 16.894 -19.3473 58.1848 -20.3274 0.304065 TIMING: 41483500 CPU: 4786.96, 0.00845061/step Wall: 4786.96, 0.00845061/step, 19.9916 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41483500 1887.7520 10240.2074 6941.1300 86.4274 -67821.6083 -689.4997 0.0000 0.0000 22168.8397 -27186.7516 313.2791 -49355.5912 -27011.3988 311.0015 -60.4871 -46.7091 310956.7342 10.0447 10.2841 LDB: ============= START OF LOAD BALANCING ============== 4789.2 LDB: ============== END OF LOAD BALANCING =============== 4789.2 LDB: =============== DONE WITH MIGRATION ================ 4789.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4789.54 LDB: Largest compute 754 load 0.041225 is 13.7% of average load 0.300241 LDB: Average compute 0.010235 is 3.4% of average load 0.300241 LDB: TIME 4789.55 LOAD: AVG 0.300241 MAX 0.324212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4789.55 LOAD: AVG 0.300241 MAX 0.324212 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4789.55 LOAD: AVG 0.300241 MAX 0.316696 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4789.55 LDB: =============== DONE WITH MIGRATION ================ 4789.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41484000 704.839 -96.502 -118.179 -96.502 69.9469 -18.4898 -118.179 -18.4898 -322.498 GPRESSURE: 41484000 729.129 -101.598 -47.9184 -103.676 27.5072 -38.9851 -217.75 13.2137 -186.657 PRESSAVG: 41484000 -31.9998 14.8628 24.9878 14.8628 -1.24864 -85.5572 24.9878 -85.5572 8.29965 GPRESSAVG: 41484000 -33.8047 14.8136 23.588 14.1385 -1.49054 -86.3629 26.7759 -84.127 7.55849 TIMING: 41484000 CPU: 4791.24, 0.00856859/step Wall: 4791.24, 0.00856859/step, 20.2695 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41484000 1842.4050 10362.2703 6874.1466 92.5834 -67682.4281 -631.0105 0.0000 0.0000 21921.2507 -27220.7826 309.7803 -49142.0333 -27045.3964 309.8442 150.7626 189.9929 311542.9910 -8.3163 -9.2456 PRESSURE: 41484500 127.637 -440.158 71.0765 -440.158 -462.6 538.064 71.0765 538.064 525.037 GPRESSURE: 41484500 181.154 -399.522 -76.4365 -124.892 -375.305 377.271 255.795 566.079 471.355 PRESSAVG: 41484500 55.434 18.5022 -38.6116 18.5022 35.9372 -18.7933 -38.6116 -18.7933 27.2932 GPRESSAVG: 41484500 56.702 17.8918 -38.4936 21.577 37.0769 -18.7686 -38.6643 -16.9993 26.687 TIMING: 41484500 CPU: 4795.51, 0.00854032/step Wall: 4795.51, 0.00854033/step, 20.2014 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41484500 1893.3331 10420.0693 6904.5227 71.1309 -67934.5612 -659.6319 0.0000 0.0000 21930.7063 -27374.4307 309.9139 -49305.1370 -27206.5859 310.9610 63.3580 92.4011 310506.1358 39.5548 40.1553 WRITING COORDINATES TO DCD FILE AT STEP 41485000 WRITING COORDINATES TO RESTART FILE AT STEP 41485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41485000 -141.718 -125.222 182.621 -125.222 -191.641 -513.159 182.621 -513.159 71.5906 GPRESSURE: 41485000 13.1405 -209.977 163.703 -12.6653 -364.493 -546.674 297.446 -344.812 129.48 PRESSAVG: 41485000 -56.989 21.1521 0.836807 21.1521 55.0354 -16.66 0.836807 -16.66 -6.76136 GPRESSAVG: 41485000 -57.3808 21.323 1.72591 20.4347 54.5114 -15.5436 1.54568 -17.3296 -5.2613 TIMING: 41485000 CPU: 4799.76, 0.00849523/step Wall: 4799.76, 0.00849523/step, 20.0936 hours remaining, 3784.609375 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: 41485000 1900.3214 10367.8980 6878.8419 76.5144 -67870.6660 -526.6812 0.0000 0.0000 21908.9083 -27264.8633 309.6058 -49173.7716 -27090.7955 310.8486 -87.2561 -73.9577 312297.2788 -2.9050 -2.7102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41485000 LDB: ============= START OF LOAD BALANCING ============== 4802.87 LDB: ============== END OF LOAD BALANCING =============== 4802.87 LDB: =============== DONE WITH MIGRATION ================ 4802.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4803.21 LDB: Largest compute 140 load 0.039855 is 13.5% of average load 0.296166 LDB: Average compute 0.010164 is 3.4% of average load 0.296166 LDB: TIME 4803.21 LOAD: AVG 0.296166 MAX 0.321244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4803.21 LOAD: AVG 0.296166 MAX 0.321244 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4803.22 LOAD: AVG 0.296166 MAX 0.312376 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4803.22 LDB: =============== DONE WITH MIGRATION ================ 4803.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41485500 354.336 312.749 114.135 312.749 -21.7404 154.692 114.135 154.692 -298.527 GPRESSURE: 41485500 299.346 248.493 151.33 383.717 -24.1546 209.916 146.216 74.9405 -205.034 PRESSAVG: 41485500 -55.6144 -26.0737 48.2009 -26.0737 39.615 13.8014 48.2009 13.8014 12.6668 GPRESSAVG: 41485500 -56.468 -26.5033 47.4827 -26.9326 39.783 12.9174 46.4471 14.3568 10.6312 TIMING: 41485500 CPU: 4804.04, 0.00855471/step Wall: 4804.04, 0.00855471/step, 20.2331 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41485500 1860.3557 10310.8184 6881.0225 87.9836 -67570.7514 -625.5911 0.0000 0.0000 22163.5628 -26892.5996 313.2045 -49056.1624 -26721.1654 311.6621 11.3562 23.3858 311728.8357 -1.1109 -2.0179 PRESSURE: 41486000 -449.293 -427.956 469.863 -427.956 596.332 -68.4876 469.863 -68.4876 639.77 GPRESSURE: 41486000 -292.389 -362.097 406.779 -340.279 500.437 -44.9623 402.621 -52.5337 624.598 PRESSAVG: 41486000 6.14613 15.5169 80.0697 15.5169 -17.702 68.6482 80.0697 68.6482 41.932 GPRESSAVG: 41486000 7.80148 17.5421 78.8762 14.2792 -17.1684 70.4961 78.7015 67.4619 39.952 TIMING: 41486000 CPU: 4808.35, 0.00862798/step Wall: 4808.35, 0.00862798/step, 20.4052 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41486000 1860.5048 10422.6658 6830.8904 93.9808 -67703.2241 -631.6481 0.0000 0.0000 22115.7283 -27011.1021 312.5285 -49126.8304 -26836.9898 311.9827 262.2696 277.5487 310876.9437 10.1254 10.1950 PRESSURE: 41486500 103.725 -243.247 72.0765 -243.247 -513.38 378.484 72.0765 378.484 -342.318 GPRESSURE: 41486500 -55.77 -145.101 108.235 -284.719 -271.411 227.071 174.654 369.36 -309.422 PRESSAVG: 41486500 3.69577 -44.6446 36.1244 -44.6446 -12.0905 33.2647 36.1244 33.2647 8.48624 GPRESSAVG: 41486500 4.01085 -45.0398 36.4284 -45.8237 -11.866 33.2397 37.1178 33.565 9.53942 TIMING: 41486500 CPU: 4812.61, 0.00851918/step Wall: 4812.61, 0.00851918/step, 20.1467 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41486500 1875.3154 10415.4467 6858.6004 77.6782 -67641.9220 -581.4990 0.0000 0.0000 21884.5005 -27111.8799 309.2609 -48996.3804 -26943.4135 311.5970 -250.6573 -212.2010 310673.0891 0.0305 0.5614 LDB: ============= START OF LOAD BALANCING ============== 4816.53 LDB: ============== END OF LOAD BALANCING =============== 4816.54 LDB: =============== DONE WITH MIGRATION ================ 4816.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4816.89 LDB: Largest compute 3237 load 0.039279 is 12.8% of average load 0.307393 LDB: Average compute 0.010245 is 3.3% of average load 0.307393 LDB: TIME 4816.89 LOAD: AVG 0.307393 MAX 0.335596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4816.89 LOAD: AVG 0.307393 MAX 0.335596 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4816.9 LOAD: AVG 0.307393 MAX 0.324101 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4816.9 LDB: =============== DONE WITH MIGRATION ================ 4816.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41487000 -647.535 -327.189 224.423 -327.189 -10.8232 -220.433 224.423 -220.433 -19.6746 GPRESSURE: 41487000 -600.083 -197.366 255.607 -65.9929 -73.0123 -226.046 128.023 -68.73 25.427 PRESSAVG: 41487000 37.7209 -44.0754 36.2871 -44.0754 -60.3648 -30.156 36.2871 -30.156 18.5734 GPRESSAVG: 41487000 36.8347 -42.7648 35.4629 -44.7945 -59.0035 -28.6188 36.5687 -31.5576 17.7001 TIMING: 41487000 CPU: 4816.9, 0.00857883/step Wall: 4816.9, 0.00857883/step, 20.2866 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41487000 1927.9056 10375.0778 6960.4359 88.6405 -67731.3969 -620.9424 0.0000 0.0000 21961.7680 -27038.5115 310.3528 -49000.2795 -26866.2076 311.1551 -226.0109 -215.8895 310842.9967 -1.3568 -1.4895 PRESSURE: 41487500 -573.447 97.5676 -54.827 97.5676 -181.794 6.63655 -54.827 6.63655 69.8625 GPRESSURE: 41487500 -446.985 107.437 -104.022 76.3417 -188.228 -62.482 -145.559 5.11453 14.1973 PRESSAVG: 41487500 13.91 -7.16492 24.0204 -7.16492 -8.37423 43.266 24.0204 43.266 8.82684 GPRESSAVG: 41487500 13.8863 -7.20703 24.7844 -9.36386 -8.52493 43.0859 22.4832 42.2698 8.66815 TIMING: 41487500 CPU: 4821.17, 0.00854044/step Wall: 4821.17, 0.00854044/step, 20.1946 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41487500 1846.3437 10352.4452 6853.2305 74.5356 -67560.3860 -825.4017 0.0000 0.0000 21909.1415 -27350.0913 309.6091 -49259.2327 -27162.5778 310.7326 -228.4597 -207.0051 310500.6790 4.7875 4.6765 PRESSURE: 41488000 113.582 241.51 38.2494 241.51 -578.897 147.107 38.2494 147.107 172.877 GPRESSURE: 41488000 -4.65365 49.6628 39.8615 288.443 -333.052 215.911 -59.9721 430.36 102.385 PRESSAVG: 41488000 59.3627 4.66985 17.4167 4.66985 8.6175 22.471 17.4167 22.471 13.9923 GPRESSAVG: 41488000 59.2619 3.01583 17.281 4.80245 7.96299 20.3304 20.2379 23.9825 14.0649 TIMING: 41488000 CPU: 4825.46, 0.0085754/step Wall: 4825.46, 0.0085754/step, 20.2761 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41488000 1880.0881 10476.6392 6852.7345 82.7036 -67723.3882 -590.0554 0.0000 0.0000 21870.5586 -27150.7195 309.0639 -49021.2780 -26983.7467 310.4999 -97.4793 -78.4402 310679.0416 27.3242 27.0966 LDB: ============= START OF LOAD BALANCING ============== 4830.3 LDB: ============== END OF LOAD BALANCING =============== 4830.3 LDB: =============== DONE WITH MIGRATION ================ 4830.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4830.64 LDB: Largest compute 140 load 0.038847 is 13.1% of average load 0.297628 LDB: Average compute 0.010229 is 3.4% of average load 0.297628 LDB: TIME 4830.64 LOAD: AVG 0.297628 MAX 0.321223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4830.65 LOAD: AVG 0.297628 MAX 0.321223 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4830.65 LOAD: AVG 0.297628 MAX 0.31387 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4830.65 LDB: =============== DONE WITH MIGRATION ================ 4830.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41488500 -519.799 56.4387 223.244 56.4387 68.4366 130.778 223.244 130.778 -50.0108 GPRESSURE: 41488500 -436.479 41.2482 172.281 83.5687 169.583 157.893 150.451 52.7886 -151.361 PRESSAVG: 41488500 -13.5605 -20.2773 43.2143 -20.2773 25.312 17.4649 43.2143 17.4649 1.28974 GPRESSAVG: 41488500 -14.4701 -21.5726 44.1428 -19.9163 25.726 16.5333 41.336 18.9655 1.41805 TIMING: 41488500 CPU: 4829.79, 0.00866019/step Wall: 4829.79, 0.00866019/step, 20.4753 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41488500 1884.8006 10224.8485 6825.3092 82.3322 -67603.1661 -740.3745 0.0000 0.0000 21919.6824 -27406.5677 309.7581 -49326.2501 -27233.2737 310.7979 -167.1243 -139.4190 310521.7638 4.3471 4.2246 PRESSURE: 41489000 -474.609 -180.777 40.7611 -180.777 -463.773 -363.154 40.7611 -363.154 -124.05 GPRESSURE: 41489000 -390.519 -331.891 27.7965 -161.75 -461.372 -446.816 -25.4361 -421.234 -219.029 PRESSAVG: 41489000 -116.291 -65.3108 62.1937 -65.3108 96.4565 -7.07114 62.1937 -7.07114 -31.1826 GPRESSAVG: 41489000 -117.236 -64.8252 61.8938 -66.6826 96.4693 -5.46232 61.3095 -9.30332 -31.8062 TIMING: 41489000 CPU: 4834.05, 0.00852143/step Wall: 4834.05, 0.00852143/step, 20.1461 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41489000 1925.2696 10346.6311 6855.3788 84.4640 -67500.5987 -853.4454 0.0000 0.0000 21876.4420 -27265.8587 309.1470 -49142.3006 -27090.5998 310.6169 -354.1443 -356.9732 310676.1579 -17.0057 -17.5242 PRESSURE: 41489500 4.05584 -88.1978 -300.844 -88.1978 218.395 -398.712 -300.844 -398.712 362.897 GPRESSURE: 41489500 90.3515 27.4426 -90.6098 -230.951 220.759 -259.121 -435.965 -377.39 328.617 PRESSAVG: 41489500 -26.4934 -86.9795 -12.179 -86.9795 24.538 -38.4487 -12.179 -38.4487 24.0613 GPRESSAVG: 41489500 -25.2314 -86.5144 -12.458 -86.3504 22.8846 -36.3442 -8.7528 -35.8833 24.1101 TIMING: 41489500 CPU: 4838.29, 0.00848946/step Wall: 4838.29, 0.00848946/step, 20.0693 hours remaining, 3784.609375 MB of memory in use. ENERGY: 41489500 1879.1094 10368.6744 6930.5718 78.4607 -67726.6936 -695.4014 0.0000 0.0000 21937.4481 -27227.8307 310.0092 -49165.2787 -27051.5183 310.3741 195.1161 213.2426 309567.9510 7.3687 7.2544 LDB: ============= START OF LOAD BALANCING ============== 4843.93 LDB: ============== END OF LOAD BALANCING =============== 4843.93 LDB: =============== DONE WITH MIGRATION ================ 4843.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4844.27 LDB: Largest compute 130 load 0.037271 is 12.5% of average load 0.297675 LDB: Average compute 0.010240 is 3.4% of average load 0.297675 LDB: TIME 4844.28 LOAD: AVG 0.297675 MAX 0.329746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.61 MB LDB: TIME 4844.28 LOAD: AVG 0.297675 MAX 0.329746 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: TIME 4844.28 LOAD: AVG 0.297675 MAX 0.313925 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.61 MB LDB: ============== END OF LOAD BALANCING =============== 4844.28 LDB: =============== DONE WITH MIGRATION ================ 4844.29 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41490000 WRITING COORDINATES TO RESTART FILE AT STEP 41490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41490000 96.0072 -65.4969 -139.424 -65.4969 -599.161 321.08 -139.424 321.08 473.153 GPRESSURE: 41490000 176.5 -139.36 -159.454 -0.602035 -549.743 371.834 30.0951 81.8248 290.928 PRESSAVG: 41490000 -22.2485 -42.4019 79.9719 -42.4019 -38.0539 27.1438 79.9719 27.1438 6.7371 GPRESSAVG: 41490000 -23.5392 -43.3343 77.2494 -41.2947 -39.7544 24.387 78.6389 25.9007 6.0093 TIMING: 41490000 CPU: 4842.57, 0.00855266/step Wall: 4842.57, 0.00855265/step, 20.2175 hours remaining, 3784.742188 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: 41490000 1795.5094 10231.8000 6849.4960 83.5343 -67805.5428 -604.3512 0.0000 0.0000 22128.1349 -27321.4194 312.7038 -49449.5543 -27129.8145 310.3667 -10.0004 -27.4383 309986.1241 -17.8551 -19.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41490000 PRESSURE: 41490500 212.788 -39.8904 365.952 -39.8904 -432.462 112.317 365.952 112.317 -92.8653 GPRESSURE: 41490500 257.504 -78.9688 253.646 -195.023 -567.186 65.2872 590.077 49.3073 73.8006 PRESSAVG: 41490500 0.9067 -58.9449 -74.3358 -58.9449 21.0071 17.1896 -74.3358 17.1896 -10.6168 GPRESSAVG: 41490500 2.87632 -62.9305 -73.1202 -58.3312 19.2199 16.4851 -75.2787 17.1208 -10.4312 TIMING: 41490500 CPU: 4846.83, 0.0085116/step Wall: 4846.83, 0.0085116/step, 20.1193 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41490500 1852.8081 10288.4368 6907.0516 77.9130 -67756.3880 -581.8843 0.0000 0.0000 21748.8133 -27463.2496 307.3435 -49212.0629 -27289.4170 308.8726 -104.1797 -78.6270 310400.5892 3.7657 3.8884 PRESSURE: 41491000 130.682 -196.843 517.658 -196.843 -225.404 189.701 517.658 189.701 -331.28 GPRESSURE: 41491000 258.744 -80.8767 424.786 -206.39 -237.043 276.758 328.161 239.908 -414.199 PRESSAVG: 41491000 -24.0859 -41.3115 29.6661 -41.3115 42.0368 -6.4985 29.6661 -6.4985 -15.7914 GPRESSAVG: 41491000 -24.2528 -40.5831 30.3477 -41.2788 41.5256 -7.44186 29.8311 -5.14764 -14.6434 TIMING: 41491000 CPU: 4851.11, 0.00857579/step Wall: 4851.11, 0.00857579/step, 20.2698 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41491000 1870.0365 10403.5457 6915.7728 74.3004 -67938.3845 -646.6328 0.0000 0.0000 22006.1390 -27315.2229 310.9799 -49321.3618 -27147.5657 309.7140 -142.0007 -130.8326 309290.3789 0.7198 0.8765 PRESSURE: 41491500 -636.664 -7.3688 -326.288 -7.3688 27.4255 106.49 -326.288 106.49 131.277 GPRESSURE: 41491500 -385.003 -23.8367 -493.412 29.0824 -106.875 56.2704 -76.839 41.4632 116.095 PRESSAVG: 41491500 -58.8132 -40.2207 -25.5192 -40.2207 92.5115 59.9693 -25.5192 59.9693 1.16911 GPRESSAVG: 41491500 -58.0598 -39.1026 -24.5065 -39.6182 92.447 60.032 -23.6003 59.6597 0.654956 TIMING: 41491500 CPU: 4855.41, 0.00859682/step Wall: 4855.41, 0.00859682/step, 20.3184 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41491500 1875.7893 10402.9147 6896.7158 94.8752 -67589.4769 -825.4517 0.0000 0.0000 21920.0971 -27224.5365 309.7640 -49144.6336 -27058.6936 310.9201 -159.3204 -125.2611 310729.5220 11.6225 11.6807 LDB: ============= START OF LOAD BALANCING ============== 4857.65 LDB: ============== END OF LOAD BALANCING =============== 4857.65 LDB: =============== DONE WITH MIGRATION ================ 4857.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4857.99 LDB: Largest compute 137 load 0.038770 is 13.0% of average load 0.298661 LDB: Average compute 0.010227 is 3.4% of average load 0.298661 LDB: TIME 4857.99 LOAD: AVG 0.298661 MAX 0.323182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.74 MB LDB: TIME 4858 LOAD: AVG 0.298661 MAX 0.323182 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: TIME 4858 LOAD: AVG 0.298661 MAX 0.314947 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: ============== END OF LOAD BALANCING =============== 4858 LDB: =============== DONE WITH MIGRATION ================ 4858 Info: useSync: 1 useProxySync: 0 PRESSURE: 41492000 -193.14 274.152 -146.912 274.152 -597.423 120.586 -146.912 120.586 365.372 GPRESSURE: 41492000 -84.041 314.716 -71.7494 176.42 -646.161 152.839 -227.275 15.4385 241.749 PRESSAVG: 41492000 -40.9708 -11.4542 -56.1024 -11.4542 68.1326 17.9628 -56.1024 17.9628 -6.06241 GPRESSAVG: 41492000 -42.8094 -11.9185 -57.3349 -12.1245 69.0988 19.2951 -60.6087 19.6004 -5.16711 TIMING: 41492000 CPU: 4859.7, 0.00857823/step Wall: 4859.7, 0.00857823/step, 20.2732 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41492000 1836.5763 10304.5958 6841.1923 87.7834 -67641.9848 -786.8810 0.0000 0.0000 22087.4815 -27271.2365 312.1294 -49358.7180 -27092.8525 310.9898 -141.7302 -162.8176 309684.1257 7.0331 7.0408 PRESSURE: 41492500 -98.1443 205.145 276.146 205.145 -487.61 262.107 276.146 262.107 -35.0076 GPRESSURE: 41492500 52.0412 164.122 248.202 189.317 -573.139 165.218 124.285 213.48 -106.841 PRESSAVG: 41492500 -48.2683 29.1173 -18.1648 29.1173 42.9698 -105.331 -18.1648 -105.331 -11.9514 GPRESSAVG: 41492500 -48.3658 31.114 -19.0154 30.739 42.5711 -105.96 -16.2837 -107.107 -13.4567 TIMING: 41492500 CPU: 4863.94, 0.00847876/step Wall: 4863.94, 0.00847875/step, 20.0369 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41492500 1890.3614 10378.2032 6874.7413 79.1324 -67621.3385 -777.2836 0.0000 0.0000 21944.6945 -27231.4894 310.1116 -49176.1839 -27059.0196 310.3411 -206.9207 -209.3131 310665.5683 -5.7500 -6.4171 PRESSURE: 41493000 37.0955 354.216 -405.194 354.216 136.652 183.922 -405.194 183.922 -257.346 GPRESSURE: 41493000 86.4251 165.419 -369.178 507.725 79.1837 61.4644 -272.724 224.236 -187.086 PRESSAVG: 41493000 9.40704 -4.67299 -51.2853 -4.67299 -36.136 18.3274 -51.2853 18.3274 0.00370377 GPRESSAVG: 41493000 8.92545 -4.8831 -51.3419 -3.22637 -37.0806 18.6383 -50.9795 17.866 0.749206 TIMING: 41493000 CPU: 4868.24, 0.00859925/step Wall: 4868.24, 0.00859925/step, 20.3205 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41493000 1870.6507 10362.3712 6884.9488 81.4686 -67732.4843 -688.9430 0.0000 0.0000 22036.8296 -27185.1584 311.4136 -49221.9879 -27008.1681 310.6858 -27.8662 -7.1592 309274.8265 -8.9084 -9.1353 LDB: ============= START OF LOAD BALANCING ============== 4871.34 LDB: ============== END OF LOAD BALANCING =============== 4871.34 LDB: =============== DONE WITH MIGRATION ================ 4871.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4871.69 LDB: Largest compute 3228 load 0.038294 is 12.9% of average load 0.296997 LDB: Average compute 0.010238 is 3.4% of average load 0.296997 LDB: TIME 4871.69 LOAD: AVG 0.296997 MAX 0.322362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.74 MB LDB: TIME 4871.69 LOAD: AVG 0.296997 MAX 0.322362 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: TIME 4871.69 LOAD: AVG 0.296997 MAX 0.313052 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: ============== END OF LOAD BALANCING =============== 4871.7 LDB: =============== DONE WITH MIGRATION ================ 4871.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41493500 77.6814 -299.67 -40.3134 -299.67 -134.17 31.0549 -40.3134 31.0549 -82.4117 GPRESSURE: 41493500 78.8427 -399.448 -66.6361 -312.614 -171.487 178.719 -138.471 -126.72 -22.6715 PRESSAVG: 41493500 38.6754 -20.9638 31.6995 -20.9638 2.3932 -27.7294 31.6995 -27.7294 -7.70847 GPRESSAVG: 41493500 40.3063 -20.4429 29.9682 -22.2571 1.47757 -28.0563 32.4301 -27.4539 -8.50742 TIMING: 41493500 CPU: 4872.55, 0.00862194/step Wall: 4872.55, 0.00862194/step, 20.3729 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41493500 1838.0128 10428.0973 6858.1214 93.9255 -67904.3497 -655.1744 0.0000 0.0000 21938.1901 -27403.1770 310.0196 -49341.3671 -27233.8269 310.7108 -46.3000 -38.4386 309312.8811 11.1200 11.0922 PRESSURE: 41494000 -43.8976 188.647 58.6182 188.647 315.243 120.452 58.6182 120.452 8.17628 GPRESSURE: 41494000 -14.6726 370.581 105.835 203.812 408.182 179.758 107.83 208.46 -97.087 PRESSAVG: 41494000 15.8207 -114.005 -41.5514 -114.005 4.90324 -25.8239 -41.5514 -25.8239 26.8278 GPRESSAVG: 41494000 17.6667 -116.404 -40.029 -114.369 5.7654 -25.8522 -41.1411 -26.4319 26.4414 TIMING: 41494000 CPU: 4876.82, 0.00853506/step Wall: 4876.82, 0.00853505/step, 20.1664 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41494000 1898.9352 10412.3845 6836.8995 89.4260 -68078.7813 -563.0317 0.0000 0.0000 22055.7995 -27348.3683 311.6816 -49404.1678 -27182.1344 309.2523 93.1738 98.8074 308786.9671 15.8506 16.6245 PRESSURE: 41494500 156.652 168.379 136.209 168.379 -233.698 238.371 136.209 238.371 80.6977 GPRESSURE: 41494500 96.7758 101.906 110.568 182.429 -80.1048 281.833 132.585 254.566 38.2254 PRESSAVG: 41494500 -1.56348 -9.92965 -51.6522 -9.92965 -8.65386 -22.8475 -51.6522 -22.8475 8.33635 GPRESSAVG: 41494500 0.136269 -9.7235 -51.1561 -10.0592 -9.35994 -23.0837 -48.7682 -19.4328 7.48586 TIMING: 41494500 CPU: 4881.12, 0.00860393/step Wall: 4881.12, 0.00860393/step, 20.328 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41494500 1841.7159 10291.6133 6916.5415 90.2997 -67592.5935 -777.4096 0.0000 0.0000 21873.3663 -27356.4662 309.1036 -49229.8325 -27183.2987 310.0957 1.2174 18.2988 311146.1343 -0.6270 -0.5793 LDB: ============= START OF LOAD BALANCING ============== 4885.05 LDB: ============== END OF LOAD BALANCING =============== 4885.05 LDB: =============== DONE WITH MIGRATION ================ 4885.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4885.4 LDB: Largest compute 137 load 0.040662 is 13.4% of average load 0.302388 LDB: Average compute 0.010253 is 3.4% of average load 0.302388 LDB: TIME 4885.4 LOAD: AVG 0.302388 MAX 0.334879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.74 MB LDB: TIME 4885.41 LOAD: AVG 0.302388 MAX 0.334879 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: TIME 4885.41 LOAD: AVG 0.302388 MAX 0.318799 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: ============== END OF LOAD BALANCING =============== 4885.41 LDB: =============== DONE WITH MIGRATION ================ 4885.41 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41495000 WRITING COORDINATES TO RESTART FILE AT STEP 41495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41495000 536.096 -74.2079 358.683 -74.2079 -496.303 175.355 358.683 175.355 80.1574 GPRESSURE: 41495000 408.761 29.0253 318.179 40.6214 -278.939 154.679 278.061 130.16 20.7651 PRESSAVG: 41495000 32.1288 35.5503 -33.6776 35.5503 30.0004 -17.3635 -33.6776 -17.3635 35.3754 GPRESSAVG: 41495000 30.3574 33.8391 -33.6779 34.7062 31.3347 -18.5472 -34.7216 -17.7314 33.3176 TIMING: 41495000 CPU: 4885.4, 0.0085649/step Wall: 4885.4, 0.0085649/step, 20.2346 hours remaining, 3784.742188 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: 41495000 1851.3615 10460.5789 6867.6368 72.8732 -67821.8879 -706.1543 0.0000 0.0000 21878.3617 -27397.2301 309.1742 -49275.5918 -27233.1643 310.6223 39.9834 50.1954 311358.7642 32.5015 31.6699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41495000 PRESSURE: 41495500 -270.012 214.33 -161.708 214.33 -115.066 99.8784 -161.708 99.8784 -319.359 GPRESSURE: 41495500 -252.129 441.844 -79.8031 79.9177 -70.3154 166.106 -225.841 159.115 -427.419 PRESSAVG: 41495500 0.566927 -38.1567 -15.5152 -38.1567 -8.21008 -43.4227 -15.5152 -43.4227 -6.29434 GPRESSAVG: 41495500 1.79441 -35.8852 -13.5166 -38.6298 -9.444 -42.5345 -15.4529 -41.3186 -6.89305 TIMING: 41495500 CPU: 4889.65, 0.00849215/step Wall: 4889.65, 0.00849215/step, 20.0615 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41495500 1870.7368 10274.9364 6888.6679 87.6256 -67760.6604 -851.0590 0.0000 0.0000 21969.7306 -27520.0221 310.4654 -49489.7527 -27353.5029 308.5635 -234.8125 -249.9542 310943.2562 -4.6458 -4.8475 PRESSURE: 41496000 36.2843 21.3566 191.754 21.3566 19.0077 83.0692 191.754 83.0692 2.68181 GPRESSURE: 41496000 142.574 347.263 22.6881 245.326 -97.5513 60.0141 300.911 96.1215 31.0376 PRESSAVG: 41496000 4.02695 -59.1405 24.7534 -59.1405 42.2708 -38.8168 24.7534 -38.8168 12.0122 GPRESSAVG: 41496000 4.07467 -57.3691 24.7552 -59.1873 42.9564 -39.0969 22.6133 -40.1258 12.332 TIMING: 41496000 CPU: 4893.97, 0.00863622/step Wall: 4893.97, 0.00863622/step, 20.4007 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41496000 1822.4325 10277.1811 6830.9682 88.2190 -67991.0166 -578.6432 0.0000 0.0000 22024.8522 -27526.0068 311.2443 -49550.8590 -27367.3740 308.6366 19.3246 25.3536 310950.7568 19.4367 19.7877 LDB: ============= START OF LOAD BALANCING ============== 4898.75 LDB: ============== END OF LOAD BALANCING =============== 4898.75 LDB: =============== DONE WITH MIGRATION ================ 4898.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4899.09 LDB: Largest compute 137 load 0.039711 is 13.4% of average load 0.297176 LDB: Average compute 0.010231 is 3.4% of average load 0.297176 LDB: TIME 4899.09 LOAD: AVG 0.297176 MAX 0.324893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.74 MB LDB: TIME 4899.1 LOAD: AVG 0.297176 MAX 0.324893 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: TIME 4899.1 LOAD: AVG 0.297176 MAX 0.31336 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: ============== END OF LOAD BALANCING =============== 4899.1 LDB: =============== DONE WITH MIGRATION ================ 4899.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41496500 134.122 96.648 35.3371 96.648 -414.259 -161.646 35.3371 -161.646 102.939 GPRESSURE: 41496500 20.7637 -94.9711 -21.145 36.9787 -387.685 -97.471 64.6612 -232.434 207.826 PRESSAVG: 41496500 53.6861 17.3491 18.4833 17.3491 6.22334 -27.1241 18.4833 -27.1241 -2.24287 GPRESSAVG: 41496500 53.9595 19.6198 15.8643 16.0472 6.12021 -28.4085 19.5545 -27.1814 -1.31234 TIMING: 41496500 CPU: 4898.24, 0.00853411/step Wall: 4898.24, 0.00853411/step, 20.1583 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41496500 1879.9136 10435.5258 6885.2083 84.9199 -67852.5031 -750.5030 0.0000 0.0000 21793.3504 -27524.0880 307.9728 -49317.4384 -27358.2282 310.2047 -59.0658 -53.0318 310282.8189 19.2222 19.5891 PRESSURE: 41497000 -287.692 -303.931 -124.266 -303.931 -451.837 127.631 -124.266 127.631 -632 GPRESSURE: 41497000 -351.887 -146.733 -66.4841 -333.049 -631.618 58.9903 -85.8874 17.9267 -460.907 PRESSAVG: 41497000 -21.4929 9.37786 -2.25612 9.37786 -51.4026 -18.2244 -2.25612 -18.2244 -1.88686 GPRESSAVG: 41497000 -21.4963 9.14757 -1.3128 10.7174 -52.2515 -17.5886 -3.86182 -19.2232 -0.371731 TIMING: 41497000 CPU: 4902.5, 0.00852793/step Wall: 4902.5, 0.00852793/step, 20.1425 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41497000 1908.1124 10250.9185 6895.2784 83.7664 -67524.3666 -797.4033 0.0000 0.0000 21959.4105 -27224.2837 310.3195 -49183.6942 -27048.8444 309.8019 -457.1762 -481.4706 311828.6192 -24.9275 -24.7065 PRESSURE: 41497500 63.4092 222.416 -142.551 222.416 -90.5866 356.618 -142.551 356.618 273.315 GPRESSURE: 41497500 27.6869 202.702 1.03332 137.139 -96.4964 315.773 -130.728 307.477 313.314 PRESSAVG: 41497500 -9.91 24.9893 -30.1351 24.9893 -19.3781 -89.3835 -30.1351 -89.3835 -11.448 GPRESSAVG: 41497500 -8.1842 23.1386 -30.0828 25.8077 -19.195 -90.6156 -30.3896 -91.7906 -11.188 TIMING: 41497500 CPU: 4906.78, 0.00855165/step Wall: 4906.78, 0.00855165/step, 20.1973 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41497500 1856.3535 10267.8167 6886.4079 91.7277 -67948.4392 -508.9960 0.0000 0.0000 21965.7259 -27389.4034 310.4088 -49355.1294 -27212.6893 309.7401 82.0460 81.5016 310913.0493 -13.5787 -12.8557 LDB: ============= START OF LOAD BALANCING ============== 4912.4 LDB: ============== END OF LOAD BALANCING =============== 4912.4 LDB: =============== DONE WITH MIGRATION ================ 4912.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4912.73 LDB: Largest compute 131 load 0.038414 is 12.9% of average load 0.296899 LDB: Average compute 0.010195 is 3.4% of average load 0.296899 LDB: TIME 4912.74 LOAD: AVG 0.296899 MAX 0.320687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.74 MB LDB: TIME 4912.74 LOAD: AVG 0.296899 MAX 0.320687 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: TIME 4912.74 LOAD: AVG 0.296899 MAX 0.313167 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: ============== END OF LOAD BALANCING =============== 4912.74 LDB: =============== DONE WITH MIGRATION ================ 4912.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 41498000 -239.923 347.611 177.256 347.611 -387.862 42.329 177.256 42.329 909.227 GPRESSURE: 41498000 -394.003 424.655 142.862 400.916 -183.457 17.3961 64.0884 41.5215 913.429 PRESSAVG: 41498000 17.9481 17.4175 -16.866 17.4175 12.2965 -42.3142 -16.866 -42.3142 -39.4115 GPRESSAVG: 41498000 18.0301 17.5106 -16.8031 17.6194 12.4916 -42.0422 -16.5141 -42.6718 -38.8698 TIMING: 41498000 CPU: 4911.02, 0.00848971/step Wall: 4911.02, 0.00848971/step, 20.0499 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41498000 1888.7343 10317.8426 6894.1268 87.9139 -67860.0127 -599.7198 0.0000 0.0000 22077.4921 -27193.6229 311.9882 -49271.1150 -27025.9060 310.2242 93.8140 111.9896 310198.0919 -3.0556 -2.7827 PRESSURE: 41498500 543.529 -462.457 -93.3567 -462.457 -22.9285 -250.796 -93.3567 -250.796 105.393 GPRESSURE: 41498500 548.437 -236.898 44.3334 -417.261 33.363 -457.378 -55.6473 -93.1824 89.1125 PRESSAVG: 41498500 41.7065 -3.77723 -25.8797 -3.77723 -56.7506 -105.538 -25.8797 -105.538 -3.65317 GPRESSAVG: 41498500 42.3588 -2.16583 -24.9169 -4.08432 -55.6936 -105.493 -24.6092 -104.819 -5.52077 TIMING: 41498500 CPU: 4915.29, 0.00854679/step Wall: 4915.29, 0.00854679/step, 20.1835 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41498500 1837.9227 10403.2689 6838.0134 82.2280 -68001.7645 -557.8971 0.0000 0.0000 21814.9741 -27583.2546 308.2784 -49398.2286 -27416.1654 309.7057 208.6645 223.6374 311500.6703 -6.2324 -6.2852 PRESSURE: 41499000 -256.763 4.47948 53.1742 4.47948 -100.193 56.2643 53.1742 56.2643 118.358 GPRESSURE: 41499000 -302.43 40.8985 257.78 -361.619 -123.864 -38.6714 40.7225 84.1111 263.287 PRESSAVG: 41499000 47.2399 -40.7593 17.2906 -40.7593 -43.2948 -44.6205 17.2906 -44.6205 3.59442 GPRESSAVG: 41499000 47.7079 -41.0638 17.3125 -42.8487 -43.1283 -47.1547 20.1057 -44.3876 3.18881 TIMING: 41499000 CPU: 4919.59, 0.00860226/step Wall: 4919.59, 0.00860226/step, 20.3133 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41499000 1894.6672 10200.4711 6889.2208 94.8418 -68084.2872 -517.3988 0.0000 0.0000 21933.5449 -27588.9402 309.9540 -49522.4852 -27424.0086 309.0307 -79.5327 -54.3358 310927.2524 2.5132 2.5895 PRESSURE: 41499500 -43.0815 70.4213 -34.2983 70.4213 -709.104 631.689 -34.2983 631.689 -312.165 GPRESSURE: 41499500 -7.37089 -71.9151 -19.3635 125.756 -556.488 535.944 -187.753 351.19 -433.327 PRESSAVG: 41499500 0.299758 -19.983 51.3752 -19.983 -47.7828 41.7806 51.3752 41.7806 3.10199 GPRESSAVG: 41499500 0.924102 -18.4555 50.359 -22.0221 -48.4492 41.822 47.1412 40.4799 1.8759 TIMING: 41499500 CPU: 4923.89, 0.00858568/step Wall: 4923.89, 0.00858568/step, 20.2729 hours remaining, 3784.742188 MB of memory in use. ENERGY: 41499500 1880.4505 10295.5696 6862.0924 82.7819 -67795.0143 -853.4995 0.0000 0.0000 21983.9163 -27543.7031 310.6658 -49527.6194 -27368.8290 308.5446 -354.7834 -332.3954 310837.6047 -14.7937 -15.2164 LDB: ============= START OF LOAD BALANCING ============== 4926.12 LDB: ============== END OF LOAD BALANCING =============== 4926.12 LDB: =============== DONE WITH MIGRATION ================ 4926.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4926.48 LDB: Largest compute 952 load 0.041996 is 13.8% of average load 0.303244 LDB: Average compute 0.010226 is 3.4% of average load 0.303244 LDB: TIME 4926.48 LOAD: AVG 0.303244 MAX 0.337409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.74 MB LDB: TIME 4926.48 LOAD: AVG 0.303244 MAX 0.337409 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: TIME 4926.48 LOAD: AVG 0.303244 MAX 0.319768 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.74 MB LDB: ============== END OF LOAD BALANCING =============== 4926.49 LDB: =============== DONE WITH MIGRATION ================ 4926.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41500000 -253.073 -24.2582 -75.0737 -24.2582 378.299 -8.34902 -75.0737 -8.34902 -458.983 GPRESSURE: 41500000 -214.653 53.8144 109.359 60.3022 256.493 23.7219 -277.182 54.5016 -387.381 PRESSAVG: 41500000 -3.45119 11.7353 -3.6384 11.7353 11.2214 53.2584 -3.6384 53.2584 20.705 GPRESSAVG: 41500000 -3.02198 10.9572 -2.79399 14.1578 9.73655 53.7039 -2.76333 55.1179 21.1181 TIMING: 41500000 CPU: 4928.22, 0.00865619/step Wall: 4928.22, 0.00865619/step, 20.4382 hours remaining, 3790.742188 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: 41500000 1848.8360 10093.0576 6864.8777 85.6036 -68051.4373 -487.2704 0.0000 0.0000 22041.7063 -27604.6265 311.4825 -49646.3328 -27425.2556 310.1809 -111.2526 -115.1805 310245.0254 9.4917 9.2776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500000 WRITING COORDINATES TO DCD FILE AT STEP 41500000 WRITING COORDINATES TO RESTART FILE AT STEP 41500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41500500 -303.955 -235.118 198.756 -235.118 -414.126 -418.422 198.756 -418.422 -121.444 GPRESSURE: 41500500 -191.034 -317.23 -7.41459 -177.759 -422.188 -346.835 72.3585 -508.654 -217.118 PRESSAVG: 41500500 -56.6139 -63.7138 -38.4351 -63.7138 -10.1369 -50.2985 -38.4351 -50.2985 9.54604 GPRESSAVG: 41500500 -56.5363 -63.1693 -39.3656 -64.9644 -11.8343 -49.6874 -37.3237 -52.6147 9.41869 TIMING: 41500500 CPU: 4932.53, 0.00862672/step Wall: 4932.53, 0.00862672/step, 20.3674 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41500500 1844.9905 10246.7371 6866.7936 84.8247 -67716.9615 -670.7887 0.0000 0.0000 21884.0031 -27460.4012 309.2539 -49344.4043 -27283.5274 308.4159 -279.8418 -276.7801 311375.4092 -19.0682 -19.6506 PRESSURE: 41501000 565.989 176.09 -341.975 176.09 226.618 413.988 -341.975 413.988 630.655 GPRESSURE: 41501000 569.663 88.169 -338.551 241.349 204.286 106.702 -282.129 433.892 713.829 PRESSAVG: 41501000 91.8382 -3.46455 -32.0079 -3.46455 -45.4133 -27.3976 -32.0079 -27.3976 -17.3268 GPRESSAVG: 41501000 90.9165 -5.85068 -32.6848 -2.22067 -48.6259 -25.4154 -32.253 -27.589 -16.1037 TIMING: 41501000 CPU: 4936.8, 0.00854597/step Wall: 4936.8, 0.00854597/step, 20.1756 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41501000 1921.9106 10278.4087 6862.8408 88.6801 -68119.7569 -285.2572 0.0000 0.0000 21819.8567 -27433.3171 308.3474 -49253.1739 -27265.0477 309.0965 474.4207 495.9258 310181.5457 9.6993 8.7290 LDB: ============= START OF LOAD BALANCING ============== 4939.88 LDB: ============== END OF LOAD BALANCING =============== 4939.88 LDB: =============== DONE WITH MIGRATION ================ 4939.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4940.23 LDB: Largest compute 127 load 0.038153 is 12.7% of average load 0.300782 LDB: Average compute 0.010240 is 3.4% of average load 0.300782 LDB: TIME 4940.24 LOAD: AVG 0.300782 MAX 0.32581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.74 MB LDB: TIME 4940.24 LOAD: AVG 0.300782 MAX 0.32581 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.74 MB LDB: TIME 4940.24 LOAD: AVG 0.300782 MAX 0.317258 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.74 MB LDB: ============== END OF LOAD BALANCING =============== 4940.24 LDB: =============== DONE WITH MIGRATION ================ 4940.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 41501500 542.422 29.5569 425.529 29.5569 729.558 -116.068 425.529 -116.068 112.794 GPRESSURE: 41501500 711.342 45.6822 397.36 -0.00669828 595.261 11.1023 274.781 -57.8046 197.221 PRESSAVG: 41501500 71.989 2.83049 -42.9251 2.83049 -110.747 -8.03162 -42.9251 -8.03162 34.3023 GPRESSAVG: 41501500 74.2614 3.09798 -44.0389 2.96599 -109.317 -9.21163 -42.0865 -7.85603 33.3878 TIMING: 41501500 CPU: 4941.09, 0.00858136/step Wall: 4941.09, 0.00858136/step, 20.258 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41501500 1857.0605 10257.8160 6767.0892 84.9308 -67597.0687 -585.0470 0.0000 0.0000 21985.3341 -27229.8850 310.6859 -49215.2191 -27060.2480 309.5147 461.5915 501.2745 311126.0845 -1.4851 -0.5560 PRESSURE: 41502000 -241.752 -94.1527 50.1729 -94.1527 -353.177 13.7446 50.1729 13.7446 -201.483 GPRESSURE: 41502000 -364.456 -78.4005 81.3328 -65.9981 -163.44 -78.1143 -202.667 -36.5984 -200.969 PRESSAVG: 41502000 3.29115 -20.0169 -3.56965 -20.0169 -47.2923 12.0281 -3.56965 12.0281 -24.2851 GPRESSAVG: 41502000 2.45856 -22.7623 -2.37335 -17.9901 -44.4064 11.5661 -4.02321 12.0688 -23.7495 TIMING: 41502000 CPU: 4945.35, 0.00851858/step Wall: 4945.35, 0.00851858/step, 20.1086 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41502000 1930.7713 10332.8177 6908.3355 80.0971 -67666.9048 -599.7335 0.0000 0.0000 21790.2267 -27224.3898 307.9287 -49014.6166 -27063.5701 310.6188 -265.4706 -242.9548 311161.0611 -22.7621 -21.8991 PRESSURE: 41502500 -128.212 -45.922 -40.1759 -45.922 -179.485 -161.924 -40.1759 -161.924 224.443 GPRESSURE: 41502500 -200.762 -75.4448 108.635 92.5238 50.1081 32.2939 -30.6598 66.0938 151.303 PRESSAVG: 41502500 2.86327 -34.6886 17.8043 -34.6886 20.067 11.2634 17.8043 11.2634 4.75423 GPRESSAVG: 41502500 1.39428 -32.2636 16.3871 -35.5035 21.1287 12.8643 16.9905 11.0934 5.09039 TIMING: 41502500 CPU: 4949.67, 0.00864555/step Wall: 4949.67, 0.00864555/step, 20.4071 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41502500 1862.9279 10426.9325 6848.2037 88.2035 -67842.3463 -760.8925 0.0000 0.0000 21909.0121 -27467.9591 309.6073 -49376.9712 -27290.6514 309.8526 -27.7515 0.2163 309685.0904 9.2282 9.2045 LDB: ============= START OF LOAD BALANCING ============== 4953.62 LDB: ============== END OF LOAD BALANCING =============== 4953.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4953.62 LDB: ============= START OF LOAD BALANCING ============== 4953.99 LDB: Largest compute 137 load 0.042118 is 13.9% of average load 0.303691 LDB: Average compute 0.010268 is 3.4% of average load 0.303691 LDB: TIME 4953.99 LOAD: AVG 0.303691 MAX 0.336444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.74 MB LDB: TIME 4953.99 LOAD: AVG 0.303691 MAX 0.336444 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.74 MB LDB: TIME 4954 LOAD: AVG 0.303691 MAX 0.320162 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.74 MB LDB: ============== END OF LOAD BALANCING =============== 4954 LDB: =============== DONE WITH MIGRATION ================ 4954 Info: useSync: 1 useProxySync: 0 PRESSURE: 41503000 73.7711 -242.044 3.48636 -242.044 90.2078 -16.7977 3.48636 -16.7977 210.598 GPRESSURE: 41503000 95.8562 -400.674 -3.6035 -195.27 212.572 -113.507 165.154 29.4202 86.0047 PRESSAVG: 41503000 39.4251 7.12712 3.60174 7.12712 -35.8478 55.1647 3.60174 55.1647 5.64419 GPRESSAVG: 41503000 39.4439 7.87583 2.27156 6.3842 -36.6773 53.9244 6.69513 55.5031 6.70487 TIMING: 41503000 CPU: 4954, 0.00864156/step Wall: 4954, 0.00864156/step, 20.3965 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41503000 1870.3573 10221.4910 6902.0987 79.4242 -68113.3883 -492.2794 0.0000 0.0000 21726.0543 -27806.2423 307.0218 -49532.2966 -27648.2433 309.0859 124.8589 131.4776 308940.3874 3.0738 3.1572 PRESSURE: 41503500 -47.053 41.8027 103.107 41.8027 -624.984 -298.222 103.107 -298.222 295.741 GPRESSURE: 41503500 -130.032 307.952 245.712 25.7608 -596.751 -206.421 -215.564 -124.26 470.095 PRESSAVG: 41503500 -3.0037 -14.0548 -36.2265 -14.0548 -7.6581 -32.7152 -36.2265 -32.7152 36.0967 GPRESSAVG: 41503500 -3.1088 -15.4221 -37.06 -14.2358 -8.36521 -31.4365 -34.536 -33.1164 35.2472 TIMING: 41503500 CPU: 4958.27, 0.00855504/step Wall: 4958.27, 0.00855504/step, 20.1911 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41503500 1856.4636 10254.3351 6813.2779 87.0849 -68015.4840 -690.8705 0.0000 0.0000 21889.8991 -27805.2939 309.3372 -49695.1930 -27630.0461 308.2918 -125.4321 -85.5625 309794.6608 8.4783 7.9244 PRESSURE: 41504000 -535.686 -62.9601 94.9015 -62.9601 -124.594 272.316 94.9015 272.316 -249.577 GPRESSURE: 41504000 -556.389 -158.06 16.6227 -192.023 -218.638 177.408 340.777 227.841 -162.001 PRESSAVG: 41504000 81.5698 -6.04973 -62.1266 -6.04973 -68.2774 -68.2476 -62.1266 -68.2476 15.317 GPRESSAVG: 41504000 81.813 -6.45958 -63.5 -4.54987 -68.4076 -69.979 -59.315 -68.7254 15.782 TIMING: 41504000 CPU: 4962.53, 0.00850996/step Wall: 4962.53, 0.00850996/step, 20.0835 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41504000 1848.6502 10403.7086 6903.2681 90.9975 -67741.2662 -719.6443 0.0000 0.0000 21763.1015 -27451.1846 307.5454 -49214.2861 -27280.8812 308.1457 -303.2855 -312.3430 310978.9453 9.5365 9.7291 LDB: ============= START OF LOAD BALANCING ============== 4967.34 LDB: ============== END OF LOAD BALANCING =============== 4967.35 LDB: =============== DONE WITH MIGRATION ================ 4967.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4967.7 LDB: Largest compute 143 load 0.039817 is 13.1% of average load 0.303890 LDB: Average compute 0.010248 is 3.4% of average load 0.303890 LDB: TIME 4967.7 LOAD: AVG 0.30389 MAX 0.327709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.74 MB LDB: TIME 4967.71 LOAD: AVG 0.30389 MAX 0.327709 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.74 MB LDB: TIME 4967.71 LOAD: AVG 0.30389 MAX 0.320269 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.74 MB LDB: ============== END OF LOAD BALANCING =============== 4967.71 LDB: =============== DONE WITH MIGRATION ================ 4967.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41504500 -443.146 196.545 212.099 196.545 -274.343 122.212 212.099 122.212 -487.263 GPRESSURE: 41504500 -390.714 289.101 56.1538 101.223 -242.137 43.9753 135.743 232.951 -534.946 PRESSAVG: 41504500 23.6384 7.02728 -79.847 7.02728 -29.6089 -44.2999 -79.847 -44.2999 -12.8727 GPRESSAVG: 41504500 22.9225 5.90065 -77.3692 7.43893 -26.6315 -42.9469 -81.1418 -45.6756 -12.9593 TIMING: 41504500 CPU: 4966.86, 0.00866071/step Wall: 4966.86, 0.00866071/step, 20.4381 hours remaining, 3790.742188 MB of memory in use. ENERGY: 41504500 1844.1038 10264.5525 6861.0062 84.7358 -67648.4434 -747.9489 0.0000 0.0000 21907.5111 -27434.4829 309.5861 -49341.9941 -27245.3311 309.2536 -401.5840 -389.2658 312641.5680 -6.2811 -5.5561 WRITING COORDINATES TO DCD FILE AT STEP 41505000 WRITING COORDINATES TO RESTART FILE AT STEP 41505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41505000 287.998 -260.201 46.3865 -260.201 794.125 -181.953 46.3865 -181.953 251.807 GPRESSURE: 41505000 243.506 -121.404 205.973 -236.566 756.527 -83.8641 43.6339 -331.127 376.085 PRESSAVG: 41505000 -38.232 34.8587 -25.725 34.8587 -16.3617 -28.6999 -25.725 -28.6999 -2.17481 GPRESSAVG: 41505000 -38.216 33.2537 -26.0691 34.3332 -19.238 -29.3268 -27.4546 -29.4451 -1.13803 TIMING: 41505000 CPU: 4971.18, 0.00864542/step Wall: 4971.18, 0.00864542/step, 20.4008 hours remaining, 3796.742188 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: 41505000 1853.5162 10236.0702 6863.9679 74.5147 -67803.6099 -618.7445 0.0000 0.0000 21981.5099 -27412.7754 310.6318 -49394.2854 -27247.0008 308.6303 444.6434 458.7056 311078.8955 -18.9228 -19.5307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41505000 PRESSURE: 41505500 117.573 -31.999 -150.392 -31.999 278.807 -652.412 -150.392 -652.412 147.845 GPRESSURE: 41505500 186.704 -78.5907 -125.641 -26.0578 118.443 -720.197 -164.373 -765.571 274.999 PRESSAVG: 41505500 43.5998 2.31321 1.06626 2.31321 -16.5217 -48.2546 1.06626 -48.2546 11.6232 GPRESSAVG: 41505500 45.7467 0.994634 2.05843 0.520735 -19.1274 -47.4901 1.0527 -49.7822 11.1438 TIMING: 41505500 CPU: 4975.47, 0.00858722/step Wall: 4975.47, 0.00858722/step, 20.2623 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41505500 1873.8417 10349.6019 6881.5727 76.1531 -67614.2222 -807.1450 0.0000 0.0000 22152.6409 -27087.5569 313.0502 -49240.1978 -26917.6272 310.4981 181.4084 193.3820 310090.1821 12.9004 12.5877 LDB: ============= START OF LOAD BALANCING ============== 4981.19 LDB: ============== END OF LOAD BALANCING =============== 4981.19 LDB: =============== DONE WITH MIGRATION ================ 4981.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4981.54 LDB: Largest compute 1488 load 0.037736 is 12.7% of average load 0.296461 LDB: Average compute 0.010200 is 3.4% of average load 0.296461 LDB: TIME 4981.54 LOAD: AVG 0.296461 MAX 0.33163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 4981.54 LOAD: AVG 0.296461 MAX 0.33163 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 4981.54 LOAD: AVG 0.296461 MAX 0.312365 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 4981.55 LDB: =============== DONE WITH MIGRATION ================ 4981.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 41506000 -90.8645 279.363 45.7261 279.363 -215.337 -169.084 45.7261 -169.084 -142.094 GPRESSURE: 41506000 -113.159 267.557 98.9678 -79.1785 -182.685 -118.067 -20.0261 -64.5953 -123.482 PRESSAVG: 41506000 -9.22309 37.0365 -25.6981 37.0365 -7.13601 -62.0694 -25.6981 -62.0694 3.95916 GPRESSAVG: 41506000 -9.43038 37.2634 -25.9112 36.7353 -4.82162 -64.1602 -24.3706 -62.1134 3.6699 TIMING: 41506000 CPU: 4979.82, 0.00869837/step Wall: 4979.82, 0.00869837/step, 20.5233 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41506000 1890.8084 10341.3389 6830.6004 81.9626 -67506.1462 -803.4512 0.0000 0.0000 22125.0727 -27039.8143 312.6606 -49164.8871 -26861.0086 311.5998 -149.4320 -139.7756 310893.5611 -4.1333 -3.5274 PRESSURE: 41506500 -220.562 -356.993 -45.095 -356.993 -84.7226 -270.24 -45.095 -270.24 238.625 GPRESSURE: 41506500 -109.296 -215.891 -100.77 -243.583 -137.284 -247.392 171.815 -172.311 190.225 PRESSAVG: 41506500 -17.1484 48.873 2.43486 48.873 76.6649 -56.3087 2.43486 -56.3087 39.439 GPRESSAVG: 41506500 -16.0846 50.1133 2.06128 48.8676 76.8793 -56.234 4.67453 -55.6529 39.8257 TIMING: 41506500 CPU: 4984.09, 0.00852718/step Wall: 4984.09, 0.00852718/step, 20.1182 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41506500 1924.0818 10376.7007 6825.1351 80.2850 -67725.3930 -688.2305 0.0000 0.0000 21991.9651 -27215.4559 310.7796 -49207.4209 -27039.6013 310.9214 -22.2197 -18.7851 311337.7610 32.9851 33.5402 PRESSURE: 41507000 -528.859 -75.3652 -205.671 -75.3652 -76.8811 -62.9439 -205.671 -62.9439 -374.673 GPRESSURE: 41507000 -445.128 -58.3836 -206.754 -341.922 -78.1743 -206.416 -423.622 -421.767 -383.84 PRESSAVG: 41507000 -14.1606 49.3989 -4.5547 49.3989 34.9418 75.2676 -4.5547 75.2676 13.8769 GPRESSAVG: 41507000 -13.9575 50.1065 -4.31028 49.0633 34.7812 74.9901 -5.91922 75.3741 15.2516 TIMING: 41507000 CPU: 4988.3, 0.00843409/step Wall: 4988.3, 0.00843409/step, 19.8974 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41507000 1900.2091 10443.5833 6847.7349 73.7538 -67645.5384 -717.3099 0.0000 0.0000 21952.2589 -27145.3083 310.2185 -49097.5672 -26978.6696 310.8810 -326.8042 -302.3808 311086.6186 11.5527 12.0251 PRESSURE: 41507500 216.109 2.74105 47.1431 2.74105 24.7359 43.547 47.1431 43.547 146.394 GPRESSURE: 41507500 361.588 -199.341 108.994 27.0881 8.63861 251.79 246.617 60.7304 77.7453 PRESSAVG: 41507500 -61.8484 37.2229 -24.0475 37.2229 44.8904 -55.1812 -24.0475 -55.1812 -3.53088 GPRESSAVG: 41507500 -61.169 37.4029 -22.7664 35.9286 45.6612 -55.5497 -24.0479 -55.9982 -2.72352 TIMING: 41507500 CPU: 4992.59, 0.00856678/step Wall: 4992.59, 0.00856678/step, 20.2093 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41507500 1822.4182 10459.9342 6893.1295 87.0141 -67741.5038 -554.2608 0.0000 0.0000 21808.6201 -27224.6484 308.1886 -49033.2685 -27060.1036 311.1530 129.0798 149.3240 309314.2623 -6.8296 -6.0771 LDB: ============= START OF LOAD BALANCING ============== 4994.82 LDB: ============== END OF LOAD BALANCING =============== 4994.82 LDB: =============== DONE WITH MIGRATION ================ 4994.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4995.16 LDB: Largest compute 132 load 0.038620 is 13.0% of average load 0.297760 LDB: Average compute 0.010229 is 3.4% of average load 0.297760 LDB: TIME 4995.16 LOAD: AVG 0.29776 MAX 0.322407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 4995.17 LOAD: AVG 0.29776 MAX 0.322407 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 4995.17 LOAD: AVG 0.29776 MAX 0.313977 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 4995.17 LDB: =============== DONE WITH MIGRATION ================ 4995.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41508000 -92.2767 -393.581 247.348 -393.581 -124.019 65.7568 247.348 65.7568 -220.688 GPRESSURE: 41508000 -79.1606 -301.927 293.857 -410.176 -129.632 116.23 96.3985 -65.1464 -175.844 PRESSAVG: 41508000 78.376 -3.37214 -48.3726 -3.37214 -24.9042 9.30335 -48.3726 9.30335 7.6099 GPRESSAVG: 41508000 77.3614 -1.11001 -48.2669 -1.58864 -25.5403 8.63534 -49.3567 9.66546 9.98347 TIMING: 41508000 CPU: 4996.86, 0.00854071/step Wall: 4996.86, 0.00854071/step, 20.1466 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41508000 1894.5426 10348.2848 6843.9430 85.9637 -67683.7102 -676.2022 0.0000 0.0000 22071.4481 -27115.7301 311.9028 -49187.1782 -26944.7138 310.2292 -145.6614 -128.2124 309710.7404 20.3606 20.6015 PRESSURE: 41508500 315.592 -100.317 501.668 -100.317 410.478 253.02 501.668 253.02 -7.68679 GPRESSURE: 41508500 308.156 -137.512 589.45 -86.6281 460.47 348.462 188.295 122.922 12.9524 PRESSAVG: 41508500 -40.4319 -64.2177 -0.196349 -64.2177 93.9111 -86.3699 -0.196349 -86.3699 -47.7825 GPRESSAVG: 41508500 -41.6129 -64.7268 0.38297 -63.223 94.8885 -85.8737 -0.708347 -84.8672 -45.0844 TIMING: 41508500 CPU: 5001.14, 0.00856495/step Wall: 5001.14, 0.00856495/step, 20.2026 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41508500 1931.6296 10418.1103 6825.7111 72.6415 -67791.6305 -668.9273 0.0000 0.0000 21954.7664 -27257.6989 310.2539 -49212.4653 -27080.4983 309.9458 239.4608 260.5260 310528.3259 1.8989 2.7304 PRESSURE: 41509000 -73.1441 162.114 -24.5326 162.114 -60.8628 18.2131 -24.5326 18.2131 -409.893 GPRESSURE: 41509000 -259.121 14.9181 -50.6147 151.744 96.4222 -48.7627 7.60088 45.4764 -390.727 PRESSAVG: 41509000 -106.847 -47.8966 50.9787 -47.8966 46.7371 -43.7152 50.9787 -43.7152 3.54969 GPRESSAVG: 41509000 -106.193 -53.2636 50.2968 -46.2312 47.4072 -43.8228 50.0809 -44.5443 4.26372 TIMING: 41509000 CPU: 5005.4, 0.0085248/step Wall: 5005.4, 0.0085248/step, 20.1067 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41509000 1850.1665 10298.6401 6846.9622 76.4636 -67523.0644 -753.5657 0.0000 0.0000 21851.7751 -27352.6225 308.7985 -49204.3977 -27180.3735 308.8987 -181.3001 -184.4753 311642.7440 -18.8534 -18.1741 LDB: ============= START OF LOAD BALANCING ============== 5008.5 LDB: ============== END OF LOAD BALANCING =============== 5008.5 LDB: =============== DONE WITH MIGRATION ================ 5008.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5008.84 LDB: Largest compute 128 load 0.038002 is 12.8% of average load 0.296705 LDB: Average compute 0.010193 is 3.4% of average load 0.296705 LDB: TIME 5008.84 LOAD: AVG 0.296705 MAX 0.326758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5008.84 LOAD: AVG 0.296705 MAX 0.326758 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5008.85 LOAD: AVG 0.296705 MAX 0.312079 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5008.85 LDB: =============== DONE WITH MIGRATION ================ 5008.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41509500 76.0689 231.927 -287.193 231.927 23.6094 95.4405 -287.193 95.4405 -476.83 GPRESSURE: 41509500 62.8122 241.83 -325.705 116.476 -25.2738 144.523 -76.5992 52.3742 -324.007 PRESSAVG: 41509500 -5.44899 -10.8991 -33.8493 -10.8991 18.3893 -5.77828 -33.8493 -5.77828 -52.5973 GPRESSAVG: 41509500 -5.58396 -11.8298 -34.0991 -11.4087 18.3477 -5.67302 -33.6745 -6.89473 -54.2336 TIMING: 41509500 CPU: 5009.71, 0.00861912/step Wall: 5009.71, 0.00861912/step, 20.3279 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41509500 1900.1065 10322.7295 6866.1973 83.6772 -67741.9640 -625.1785 0.0000 0.0000 21773.6614 -27420.7704 307.6946 -49194.4318 -27248.0133 309.3931 -125.7172 -95.4897 310603.3704 -13.2190 -13.8233 PRESSURE: 41510000 -425.197 167.873 276.528 167.873 -136.203 259.659 276.528 259.659 -147.318 GPRESSURE: 41510000 -303.479 132.135 109.775 68.2278 -195.372 76.18 312.714 253.648 -217.084 PRESSAVG: 41510000 -16.4164 -38.5786 -19.942 -38.5786 -11.1958 -71.1395 -19.942 -71.1395 26.6039 GPRESSAVG: 41510000 -16.4251 -37.7198 -20.1813 -38.5025 -12.111 -71.3253 -20.2539 -71.619 25.8227 TIMING: 41510000 CPU: 5013.96, 0.00850394/step Wall: 5013.96, 0.00850394/step, 20.0551 hours remaining, 3796.742188 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: 41510000 1844.1677 10285.4606 6839.4751 80.9813 -67517.6939 -826.0436 0.0000 0.0000 22077.1087 -27216.5442 311.9828 -49293.6528 -27051.1194 309.5469 -236.2391 -238.6451 311055.9838 -0.3361 -0.9044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41510000 WRITING COORDINATES TO DCD FILE AT STEP 41510000 WRITING COORDINATES TO RESTART FILE AT STEP 41510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41510500 -92.9892 -213.385 193.537 -213.385 46.1401 -124.688 193.537 -124.688 8.33121 GPRESSURE: 41510500 7.23249 -82.4127 108.068 -154.79 -82.1194 -157.832 155.405 -294.191 72.4368 PRESSAVG: 41510500 0.372876 -11.6675 -56.8655 -11.6675 6.5534 -28.8697 -56.8655 -28.8697 -1.68629 GPRESSAVG: 41510500 0.491877 -13.0919 -55.2678 -12.153 7.55619 -28.7618 -58.6946 -29.0965 -0.0787811 TIMING: 41510500 CPU: 5018.26, 0.00858131/step Wall: 5018.26, 0.00858131/step, 20.2364 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41510500 1863.0341 10365.3324 6897.2778 75.2527 -67917.4730 -323.3789 0.0000 0.0000 21928.1099 -27111.8450 309.8772 -49039.9549 -26940.7557 310.6128 -12.8393 -0.8167 311685.3843 1.7467 2.6564 LDB: ============= START OF LOAD BALANCING ============== 5022.19 LDB: ============== END OF LOAD BALANCING =============== 5022.19 LDB: =============== DONE WITH MIGRATION ================ 5022.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5022.54 LDB: Largest compute 128 load 0.041621 is 13.8% of average load 0.301627 LDB: Average compute 0.010208 is 3.4% of average load 0.301627 LDB: TIME 5022.54 LOAD: AVG 0.301627 MAX 0.330117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5022.55 LOAD: AVG 0.301627 MAX 0.330117 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5022.55 LOAD: AVG 0.301627 MAX 0.318165 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5022.55 LDB: =============== DONE WITH MIGRATION ================ 5022.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 41511000 -646.837 -146.012 -17.8264 -146.012 -375.719 -352.977 -17.8264 -352.977 246.078 GPRESSURE: 41511000 -637.129 -85.2592 20.3678 -236.492 -222.728 -301.488 -224.782 -466.097 104.542 PRESSAVG: 41511000 -37.2891 10.2514 -43.0161 10.2514 53.3745 -23.1268 -43.0161 -23.1268 26.4096 GPRESSAVG: 41511000 -37.075 8.45128 -41.5482 13.1416 53.5766 -25.0274 -43.9862 -24.1028 26.5078 TIMING: 41511000 CPU: 5022.52, 0.00853501/step Wall: 5022.52, 0.008535/step, 20.126 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41511000 1914.3818 10357.8558 6877.9723 86.5438 -67808.0897 -567.5494 0.0000 0.0000 22002.6041 -27136.2813 310.9299 -49138.8854 -26970.2487 310.8865 -258.8260 -251.7717 311298.8481 14.1650 14.3365 PRESSURE: 41511500 -142.006 -88.7346 73.1485 -88.7346 136.088 -173.096 73.1485 -173.096 -1084.82 GPRESSURE: 41511500 -222.405 -26.9063 13.6306 -211.155 248.353 -85.5812 -52.2673 -147.785 -994.485 PRESSAVG: 41511500 27.105 54.7716 -13.3149 54.7716 -29.1238 -69.8536 -13.3149 -69.8536 15.1395 GPRESSAVG: 41511500 26.3319 54.3686 -15.1691 54.9708 -27.4547 -68.5823 -14.3167 -70.3371 13.7584 TIMING: 41511500 CPU: 5026.79, 0.00853248/step Wall: 5026.79, 0.00853248/step, 20.1189 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41511500 1898.3936 10380.2000 6882.8295 83.6939 -67490.6349 -834.6698 0.0000 0.0000 22089.8546 -26990.3331 312.1629 -49080.1877 -26808.0586 311.4490 -363.5803 -322.8460 310674.8224 4.3736 4.2119 PRESSURE: 41512000 -744.474 -232.618 -112.834 -232.618 125.38 135.041 -112.834 135.041 -170.88 GPRESSURE: 41512000 -649.951 -214.395 69.1585 -7.79982 168.225 155.936 -168.563 -11.6246 -221.944 PRESSAVG: 41512000 -6.07245 23.5369 -7.51138 23.5369 25.5843 -45.1435 -7.51138 -45.1435 27.4938 GPRESSAVG: 41512000 -6.25563 23.1786 -7.19043 21.5572 26.2111 -45.4495 -6.60711 -44.7713 26.9965 TIMING: 41512000 CPU: 5031.09, 0.00860932/step Wall: 5031.09, 0.00860932/step, 20.2989 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41512000 1889.7938 10491.1690 6831.3089 85.4824 -67586.4547 -591.8579 0.0000 0.0000 22018.7611 -26861.7975 311.1582 -48880.5586 -26688.2947 313.0224 -263.3248 -234.5567 310924.1228 15.6686 15.6507 LDB: ============= START OF LOAD BALANCING ============== 5035.9 LDB: ============== END OF LOAD BALANCING =============== 5035.9 LDB: =============== DONE WITH MIGRATION ================ 5035.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5036.24 LDB: Largest compute 128 load 0.037734 is 12.7% of average load 0.297384 LDB: Average compute 0.010243 is 3.4% of average load 0.297384 LDB: TIME 5036.24 LOAD: AVG 0.297384 MAX 0.319547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5036.24 LOAD: AVG 0.297384 MAX 0.319547 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5036.25 LOAD: AVG 0.297384 MAX 0.313494 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5036.25 LDB: =============== DONE WITH MIGRATION ================ 5036.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 41512500 -72.6796 -103.964 153.618 -103.964 263.64 -188.233 153.618 -188.233 239.714 GPRESSURE: 41512500 126.85 35.5348 40.3888 -46.771 132.673 -336.69 186.726 -90.0966 195.03 PRESSAVG: 41512500 36.1297 -14.49 59.0361 -14.49 22.9528 -3.59605 59.0361 -3.59605 12.8696 GPRESSAVG: 41512500 36.5704 -14.9909 58.0402 -15.3105 23.0843 -4.83617 60.1413 -1.15716 15.0124 TIMING: 41512500 CPU: 5035.39, 0.00859459/step Wall: 5035.39, 0.00859459/step, 20.2629 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41512500 1866.4533 10501.8723 6894.4665 86.1467 -67812.6249 -681.0858 0.0000 0.0000 22076.1199 -27068.6520 311.9688 -49144.7719 -26893.2995 311.7810 143.5582 151.5177 309111.5441 23.9841 24.8890 PRESSURE: 41513000 -291.018 19.1407 147.061 19.1407 138.987 281.067 147.061 281.067 359.407 GPRESSURE: 41513000 -122.989 -47.1021 282.812 47.1743 181.731 179.14 -44.4593 192.285 251.468 PRESSAVG: 41513000 -11.2413 -52.5833 -63.7726 -52.5833 -42.1982 2.26281 -63.7726 2.26281 16.3477 GPRESSAVG: 41513000 -10.0596 -50.7889 -62.8887 -52.9891 -42.134 2.17701 -63.1824 1.69388 16.1815 TIMING: 41513000 CPU: 5039.63, 0.00847793/step Wall: 5039.63, 0.00847792/step, 19.9867 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41513000 1864.5962 10443.4870 6877.3459 85.8783 -67833.9965 -644.4915 0.0000 0.0000 22035.4916 -27171.6889 311.3947 -49207.1806 -26996.8639 310.9109 69.1254 103.4032 309931.4689 -12.3640 -12.0041 PRESSURE: 41513500 94.6856 -90.5436 -268.965 -90.5436 347.515 255.314 -268.965 255.314 569.536 GPRESSURE: 41513500 202.65 -142.335 -271.539 -81.6865 143.061 230.818 -220.302 90.8616 683.1 PRESSAVG: 41513500 30.9686 -40.0726 0.653194 -40.0726 -48.546 23.6508 0.653194 23.6508 28.4247 GPRESSAVG: 41513500 33.1287 -41.7916 0.137545 -40.8363 -48.3977 24.3074 0.864104 23.0535 28.0441 TIMING: 41513500 CPU: 5043.91, 0.00856297/step Wall: 5043.91, 0.00856298/step, 20.186 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41513500 1864.8210 10328.4599 6872.9529 85.9216 -67815.5536 -610.8613 0.0000 0.0000 21816.1189 -27458.1407 308.2946 -49274.2596 -27287.0987 309.4518 337.2455 342.9369 311436.3432 3.6158 4.2584 LDB: ============= START OF LOAD BALANCING ============== 5049.59 LDB: ============== END OF LOAD BALANCING =============== 5049.59 LDB: =============== DONE WITH MIGRATION ================ 5049.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5049.93 LDB: Largest compute 128 load 0.039199 is 13.2% of average load 0.297712 LDB: Average compute 0.010282 is 3.5% of average load 0.297712 LDB: TIME 5049.93 LOAD: AVG 0.297712 MAX 0.325783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5049.93 LOAD: AVG 0.297712 MAX 0.325783 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5049.93 LOAD: AVG 0.297712 MAX 0.313804 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5049.94 LDB: =============== DONE WITH MIGRATION ================ 5049.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41514000 -258.673 -95.2068 95.5552 -95.2068 -588.835 -42.0754 95.5552 -42.0754 -602.895 GPRESSURE: 41514000 -203.724 -237.024 8.11349 -215.886 -574.156 13.0372 120.657 -253.479 -594.014 PRESSAVG: 41514000 85.4986 -67.5375 -30.1494 -67.5375 -58.117 -26.0215 -30.1494 -26.0215 -3.66318 GPRESSAVG: 41514000 85.9919 -67.0445 -32.1243 -69.2705 -57.2346 -25.5076 -28.9752 -25.3137 -2.9635 TIMING: 41514000 CPU: 5048.21, 0.00860001/step Wall: 5048.21, 0.00860001/step, 20.2721 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41514000 1959.7350 10386.2251 6919.9750 84.5951 -67817.1690 -690.5208 0.0000 0.0000 21871.6573 -27285.5022 309.0794 -49157.1595 -27114.0406 309.4946 -483.4674 -457.2980 309916.2766 7.9061 8.5979 PRESSURE: 41514500 -532.41 -384.963 436.623 -384.963 -686.382 -61.104 436.623 -61.104 -744.514 GPRESSURE: 41514500 -492.656 -186.462 199.822 -377.126 -725.59 -148.565 322.049 64.8912 -659.94 PRESSAVG: 41514500 109.684 -18.7571 26.6951 -18.7571 -97.3471 -33.1809 26.6951 -33.1809 22.1214 GPRESSAVG: 41514500 107.424 -17.0734 27.5186 -18.5914 -97.3662 -32.7518 25.9818 -35.2443 23.0948 TIMING: 41514500 CPU: 5052.48, 0.00854246/step Wall: 5052.48, 0.00854247/step, 20.1353 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41514500 1868.5045 10298.5549 6906.5688 93.3739 -67612.9939 -974.5653 0.0000 0.0000 21936.7075 -27483.8494 309.9987 -49420.5570 -27316.8888 310.3172 -654.4352 -626.0621 310225.0446 11.4861 11.0509 WRITING COORDINATES TO DCD FILE AT STEP 41515000 WRITING COORDINATES TO RESTART FILE AT STEP 41515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41515000 130.688 9.5087 164.764 9.5087 -118.02 -201.898 164.764 -201.898 -12.2892 GPRESSURE: 41515000 83.4997 -24.4275 173.392 75.249 -197.515 -212.416 190.796 -11.5045 84.5819 PRESSAVG: 41515000 56.7618 -10.18 -2.40929 -10.18 -37.8867 0.592091 -2.40929 0.592091 23.5185 GPRESSAVG: 41515000 56.3901 -12.1171 -4.14408 -11.3794 -36.9463 0.951353 -0.860155 2.12536 23.2451 TIMING: 41515000 CPU: 5056.78, 0.00860049/step Wall: 5056.78, 0.00860049/step, 20.2709 hours remaining, 3796.742188 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: 41515000 1966.6040 10512.0704 6900.6960 77.3718 -67772.4441 -726.3465 0.0000 0.0000 21962.5750 -27079.4733 310.3642 -49042.0483 -26917.2689 310.1152 0.1263 -9.8111 309867.1011 14.1312 14.2297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41515000 PRESSURE: 41515500 331.934 33.0712 -956.4 33.0712 107.767 -413.298 -956.4 -413.298 -108.944 GPRESSURE: 41515500 307.039 -7.49083 -962.416 -13.5045 300.269 -336.586 -624.58 -399.424 -129.286 PRESSAVG: 41515500 -31.4021 -45.7148 -29.6254 -45.7148 -7.97333 -88.9166 -29.6254 -88.9166 -11.4763 GPRESSAVG: 41515500 -30.8409 -45.0107 -28.7833 -46.6549 -6.83573 -88.1285 -30.1632 -88.321 -10.7344 TIMING: 41515500 CPU: 5061.07, 0.00857057/step Wall: 5061.07, 0.00857057/step, 20.1992 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41515500 1898.3170 10427.4032 6867.3311 78.8498 -67657.4479 -743.5012 0.0000 0.0000 21942.7852 -27186.2628 310.0846 -49129.0480 -27015.6675 311.1112 110.2521 159.3406 310458.1945 -16.9506 -16.1370 LDB: ============= START OF LOAD BALANCING ============== 5063.3 LDB: ============== END OF LOAD BALANCING =============== 5063.3 LDB: =============== DONE WITH MIGRATION ================ 5063.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5063.64 LDB: Largest compute 754 load 0.039093 is 13.1% of average load 0.297451 LDB: Average compute 0.010227 is 3.4% of average load 0.297451 LDB: TIME 5063.65 LOAD: AVG 0.297451 MAX 0.3254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5063.65 LOAD: AVG 0.297451 MAX 0.3254 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5063.65 LOAD: AVG 0.297451 MAX 0.313654 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5063.66 LDB: =============== DONE WITH MIGRATION ================ 5063.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41516000 -485.4 -216.12 -154.864 -216.12 -755.884 -516.227 -154.864 -516.227 -111.744 GPRESSURE: 41516000 -397.09 -80.3348 -242.013 -75.9434 -743.471 -289.381 -341.777 -501.577 -191.746 PRESSAVG: 41516000 24.2079 -99.7075 13.3403 -99.7075 -62.0691 -1.45883 13.3403 -1.45883 -5.23553 GPRESSAVG: 41516000 26.3689 -99.1067 12.8188 -101.541 -61.1009 -0.543253 13.6754 -1.91765 -6.13622 TIMING: 41516000 CPU: 5065.36, 0.00857775/step Wall: 5065.36, 0.00857775/step, 20.2149 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41516000 1863.3987 10460.3331 6890.0947 84.0992 -67505.9467 -985.7738 0.0000 0.0000 21996.6923 -27197.1024 310.8464 -49193.7948 -27031.1370 310.6726 -451.0096 -444.1019 309984.3164 -14.3656 -13.6227 PRESSURE: 41516500 -453.699 -238.271 70.5871 -238.271 371.265 -220.783 70.5871 -220.783 -398.9 GPRESSURE: 41516500 -214.913 -214.906 -2.36933 -217.751 148.395 -257.784 78.5379 -261.759 -341.336 PRESSAVG: 41516500 -9.62354 -27.0511 -37.8358 -27.0511 -7.08486 -127.237 -37.8358 -127.237 35.5749 GPRESSAVG: 41516500 -9.80847 -26.6353 -37.1583 -26.8357 -6.67725 -126.743 -34.7145 -128.318 37.3074 TIMING: 41516500 CPU: 5069.65, 0.00858341/step Wall: 5069.65, 0.00858341/step, 20.227 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41516500 1895.7417 10411.4304 6954.2628 86.0381 -67779.2006 -803.2235 0.0000 0.0000 21810.1505 -27424.8006 308.2102 -49234.9511 -27263.6097 310.2047 -160.4446 -135.9513 309187.6084 6.2888 6.9405 PRESSURE: 41517000 -360.076 71.1515 -402.677 71.1515 -594.044 195.557 -402.677 195.557 -447.359 GPRESSURE: 41517000 -468.049 62.2365 -399.89 133.807 -490.57 207.145 -328.04 107.512 -355.459 PRESSAVG: 41517000 84.9357 -32.4818 47.021 -32.4818 -96.2087 -58.7346 47.021 -58.7346 6.55194 GPRESSAVG: 41517000 82.4747 -31.1053 47.1958 -33.5445 -96.0989 -59.0252 46.3391 -58.9094 8.84926 TIMING: 41517000 CPU: 5073.94, 0.00858522/step Wall: 5073.94, 0.00858522/step, 20.2301 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41517000 1846.1731 10290.0645 6854.5102 87.4978 -67846.1622 -804.0603 0.0000 0.0000 21924.7161 -27647.2607 309.8292 -49571.9768 -27479.6439 308.9640 -467.1597 -438.0260 309669.3899 -1.5737 -1.5916 LDB: ============= START OF LOAD BALANCING ============== 5077.05 LDB: ============== END OF LOAD BALANCING =============== 5077.05 LDB: =============== DONE WITH MIGRATION ================ 5077.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5077.41 LDB: Largest compute 952 load 0.038989 is 13.0% of average load 0.299548 LDB: Average compute 0.010245 is 3.4% of average load 0.299548 LDB: TIME 5077.41 LOAD: AVG 0.299548 MAX 0.336273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5077.41 LOAD: AVG 0.299548 MAX 0.336273 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5077.42 LOAD: AVG 0.299548 MAX 0.315852 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5077.42 LDB: =============== DONE WITH MIGRATION ================ 5077.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 41517500 173.284 10.6185 -463.157 10.6185 -372.273 192.115 -463.157 192.115 871.552 GPRESSURE: 41517500 116.727 22.5531 -232.913 -185.968 -345.587 141.519 -426.478 178.425 970.248 PRESSAVG: 41517500 22.1513 -45.0526 -34.9933 -45.0526 -11.0068 -13.1517 -34.9933 -13.1517 -15.6347 GPRESSAVG: 41517500 22.9399 -44.7878 -34.5185 -46.0333 -10.9178 -11.8635 -34.6538 -14.4819 -17.0252 TIMING: 41517500 CPU: 5078.27, 0.00866683/step Wall: 5078.27, 0.00866683/step, 20.4212 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41517500 1870.3274 10419.8636 6882.7616 70.7754 -67807.2911 -724.8579 0.0000 0.0000 21923.4592 -27364.9618 309.8115 -49288.4210 -27194.2769 308.9264 224.1875 247.1292 309327.5820 -1.4967 -1.6677 PRESSURE: 41518000 -155.365 237.158 50.7306 237.158 -76.221 -277.561 50.7306 -277.561 472.78 GPRESSURE: 41518000 -120.557 204.358 45.1904 208.525 -35.0866 -210.836 116.731 -405.739 497.727 PRESSAVG: 41518000 83.4808 -67.0369 -48.5671 -67.0369 -47.1294 -77.8699 -48.5671 -77.8699 -47.937 GPRESSAVG: 41518000 82.886 -66.1927 -49.608 -67.3362 -49.1979 -77.1956 -48.6096 -77.1192 -48.7819 TIMING: 41518000 CPU: 5082.55, 0.00854698/step Wall: 5082.55, 0.00854698/step, 20.1376 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41518000 1910.7238 10351.6372 6867.3272 78.8559 -67848.7585 -622.3988 0.0000 0.0000 21770.1240 -27492.4892 307.6446 -49262.6132 -27326.8364 308.5138 80.3981 114.0278 310522.9520 -3.8619 -5.0312 PRESSURE: 41518500 239.732 161.679 -190.473 161.679 -251.919 -186.466 -190.473 -186.466 491.134 GPRESSURE: 41518500 377.677 143.376 -419.063 163.812 -174.006 -240.926 -244.549 -342.607 335.065 PRESSAVG: 41518500 -54.4858 24.1927 -2.32046 24.1927 55.4983 -34.1388 -2.32046 -34.1388 6.78821 GPRESSAVG: 41518500 -53.4947 23.1788 -4.73216 23.9679 56.4294 -33.3293 -2.27132 -35.4714 7.58235 TIMING: 41518500 CPU: 5086.82, 0.00854593/step Wall: 5086.82, 0.00854593/step, 20.134 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41518500 1838.0777 10249.5079 6913.6231 89.5165 -67600.0495 -725.5085 0.0000 0.0000 21763.0626 -27471.7702 307.5448 -49234.8328 -27311.3306 307.9120 159.6489 179.5789 310971.9819 2.6002 3.5057 LDB: ============= START OF LOAD BALANCING ============== 5090.75 LDB: ============== END OF LOAD BALANCING =============== 5090.75 LDB: =============== DONE WITH MIGRATION ================ 5090.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5091.09 LDB: Largest compute 128 load 0.042079 is 14.1% of average load 0.298389 LDB: Average compute 0.010247 is 3.4% of average load 0.298389 LDB: TIME 5091.1 LOAD: AVG 0.298389 MAX 0.32627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5091.1 LOAD: AVG 0.298389 MAX 0.32627 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5091.1 LOAD: AVG 0.298389 MAX 0.314458 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5091.1 LDB: =============== DONE WITH MIGRATION ================ 5091.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41519000 -419.669 22.9751 -133.514 22.9751 507.777 70.0048 -133.514 70.0048 -254.903 GPRESSURE: 41519000 -363.931 -18.1052 -222.224 63.0417 519.023 112.104 -168.635 -1.4671 -185.018 PRESSAVG: 41519000 18.4345 15.7164 20.3525 15.7164 10.3191 -9.25918 20.3525 -9.25918 15.0137 GPRESSAVG: 41519000 19.2055 15.4832 22.5756 16.615 9.35382 -8.82502 18.5114 -11.6055 16.4837 TIMING: 41519000 CPU: 5091.09, 0.0085355/step Wall: 5091.09, 0.0085355/step, 20.1082 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41519000 1840.7956 10340.4653 6861.9313 87.0688 -67788.6794 -739.1430 0.0000 0.0000 22049.9271 -27347.6343 311.5987 -49397.5614 -27169.7622 308.8218 -55.5984 -9.9752 310299.7023 14.5891 15.0144 PRESSURE: 41519500 393.628 -186.855 -16.4163 -186.855 -223.055 79.8851 -16.4163 79.8851 -559.55 GPRESSURE: 41519500 370.793 -105.974 110.155 -10.1017 -159.056 148.212 -114.275 177.684 -627.752 PRESSAVG: 41519500 101.669 -40.067 -90.8049 -40.067 -109.641 -27.5902 -90.8049 -27.5902 0.738403 GPRESSAVG: 41519500 100.747 -41.4212 -91.4293 -39.1802 -109.388 -28.4425 -90.6258 -27.8832 1.11315 TIMING: 41519500 CPU: 5095.36, 0.00853819/step Wall: 5095.36, 0.00853819/step, 20.1134 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41519500 1828.2204 10448.0069 6873.8591 89.1809 -67697.7508 -753.4511 0.0000 0.0000 21991.5202 -27220.4144 310.7733 -49211.9346 -27047.3317 310.3682 -129.6587 -138.6719 310955.9387 -2.4112 -2.5095 WRITING COORDINATES TO DCD FILE AT STEP 41520000 WRITING COORDINATES TO RESTART FILE AT STEP 41520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41520000 46.4164 219.564 45.8989 219.564 -157.227 492.61 45.8989 492.61 -11.4756 GPRESSURE: 41520000 159.763 244.951 7.42974 188.689 -275.318 489.14 -53.0577 369.677 95.5755 PRESSAVG: 41520000 68.9267 -15.7418 -30.8251 -15.7418 -26.7888 25.7738 -30.8251 25.7738 19.9422 GPRESSAVG: 41520000 69.0178 -14.3023 -29.8866 -13.6817 -25.0599 26.7856 -32.0484 27.8178 18.3012 TIMING: 41520000 CPU: 5099.64, 0.00856366/step Wall: 5099.64, 0.00856366/step, 20.1722 hours remaining, 3796.742188 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: 41520000 1860.0285 10336.8144 6922.6190 83.8833 -67859.8058 -692.3274 0.0000 0.0000 21830.8688 -27517.9192 308.5030 -49348.7880 -27345.1603 309.7342 -40.7620 -6.6600 310262.8735 20.6933 20.7530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41520000 LDB: ============= START OF LOAD BALANCING ============== 5104.45 LDB: ============== END OF LOAD BALANCING =============== 5104.45 LDB: =============== DONE WITH MIGRATION ================ 5104.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5104.79 LDB: Largest compute 128 load 0.038533 is 12.9% of average load 0.297976 LDB: Average compute 0.010233 is 3.4% of average load 0.297976 LDB: TIME 5104.79 LOAD: AVG 0.297976 MAX 0.320688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5104.79 LOAD: AVG 0.297976 MAX 0.320688 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5104.79 LOAD: AVG 0.297976 MAX 0.314204 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5104.8 LDB: =============== DONE WITH MIGRATION ================ 5104.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41520500 -579.437 225.024 300.866 225.024 -355.37 242.032 300.866 242.032 -417.582 GPRESSURE: 41520500 -620.589 -2.08362 137.449 220.568 -297.244 73.268 284.716 118.228 -428.254 PRESSAVG: 41520500 35.983 41.9731 -53.1867 41.9731 -12.2269 36.3255 -53.1867 36.3255 -16.2794 GPRESSAVG: 41520500 35.9338 41.7315 -54.2355 40.236 -13.5123 36.6947 -53.8312 37.1711 -15.5871 TIMING: 41520500 CPU: 5103.95, 0.00861221/step Wall: 5103.95, 0.00861221/step, 20.2854 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41520500 1881.2538 10262.3673 6868.5431 80.3900 -67698.3803 -795.6397 0.0000 0.0000 21649.8118 -27751.6540 305.9444 -49401.4659 -27578.7326 309.5045 -450.7964 -448.6958 309946.5322 2.4923 2.2782 PRESSURE: 41521000 386.939 165.16 309.725 165.16 9.70134 482.764 309.725 482.764 -25.8859 GPRESSURE: 41521000 364.288 275.21 323.628 188.362 40.9005 353.55 277.008 710.169 98.1456 PRESSAVG: 41521000 17.4689 -29.0626 24.0501 -29.0626 -0.637956 66.3134 24.0501 66.3134 10.6367 GPRESSAVG: 41521000 17.2752 -30.253 25.0953 -29.0982 -2.63564 66.6619 22.0345 66.2353 11.0632 TIMING: 41521000 CPU: 5108.24, 0.00859103/step Wall: 5108.24, 0.00859103/step, 20.2343 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41521000 1869.3741 10404.5894 6822.9151 73.8731 -67886.5271 -544.0480 0.0000 0.0000 21940.1254 -27319.6980 310.0470 -49259.8234 -27156.3776 309.1034 123.5848 167.7780 311492.2477 9.1559 8.5676 PRESSURE: 41521500 182.571 -157.419 -489.642 -157.419 -77.4239 15.0041 -489.642 15.0041 -172.622 GPRESSURE: 41521500 219.795 -124.312 -480.791 -112.596 -5.35412 44.0618 -425.08 117.941 -190.866 PRESSAVG: 41521500 72.8805 14.0671 41.5575 14.0671 -55.2518 35.4828 41.5575 35.4828 36.1977 GPRESSAVG: 41521500 72.1502 14.4845 40.1582 13.5947 -55.2043 35.5323 43.5099 34.9462 37.5282 TIMING: 41521500 CPU: 5112.49, 0.00849986/step Wall: 5112.49, 0.00849986/step, 20.0184 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41521500 1881.0562 10291.3891 6908.9182 75.5611 -67809.3267 -635.7722 0.0000 0.0000 21997.8267 -27290.3475 310.8624 -49288.1743 -27120.3981 309.7465 -22.4916 7.8580 310568.3070 17.9421 18.1580 LDB: ============= START OF LOAD BALANCING ============== 5118.14 LDB: ============== END OF LOAD BALANCING =============== 5118.14 LDB: =============== DONE WITH MIGRATION ================ 5118.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5118.48 LDB: Largest compute 2951 load 0.039732 is 13.4% of average load 0.296928 LDB: Average compute 0.010201 is 3.4% of average load 0.296928 LDB: TIME 5118.48 LOAD: AVG 0.296928 MAX 0.321795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5118.48 LOAD: AVG 0.296928 MAX 0.321795 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5118.48 LOAD: AVG 0.296928 MAX 0.313141 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5118.49 LDB: =============== DONE WITH MIGRATION ================ 5118.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41522000 258.316 19.0846 -255.587 19.0846 25.353 219.623 -255.587 219.623 228.111 GPRESSURE: 41522000 213.919 183.102 -201.358 81.1893 171.587 228.72 -180.799 196.466 129.75 PRESSAVG: 41522000 22.0483 -59.204 -46.1553 -59.204 -2.50904 -30.9105 -46.1553 -30.9105 10.8272 GPRESSAVG: 41522000 19.9663 -59.7048 -43.9305 -58.9774 -1.33427 -29.2735 -47.8731 -34.1603 11.5077 TIMING: 41522000 CPU: 5116.76, 0.00854238/step Wall: 5116.76, 0.00854238/step, 20.1173 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41522000 1854.5988 10457.4392 6889.8979 88.2658 -67631.9254 -720.3604 0.0000 0.0000 22100.3434 -26961.7408 312.3111 -49062.0842 -26789.6413 310.7054 170.5933 171.7519 310853.6847 10.1222 10.0466 PRESSURE: 41522500 -358.654 48.4511 125.852 48.4511 -426.257 91.0631 125.852 91.0631 -407.639 GPRESSURE: 41522500 -311.51 -167.165 218.063 3.0158 -410.042 74.8844 -197.415 54.4957 -478.787 PRESSAVG: 41522500 54.5991 -48.1697 23.6885 -48.1697 -24.8405 -3.30543 23.6885 -3.30543 7.69088 GPRESSAVG: 41522500 54.8002 -48.2615 26.8244 -50.1098 -24.7474 -2.53735 26.0285 -2.07572 7.86576 TIMING: 41522500 CPU: 5121.04, 0.00854642/step Wall: 5121.04, 0.00854642/step, 20.1256 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41522500 1896.4729 10399.4694 6895.1678 87.1802 -67869.3528 -645.1662 0.0000 0.0000 21952.6983 -27283.5305 310.2247 -49236.2288 -27117.7962 310.6702 -397.5167 -400.1128 310909.0582 12.4831 12.6395 PRESSURE: 41523000 109.119 463.281 -408.585 463.281 314.964 -607.699 -408.585 -607.699 -615.056 GPRESSURE: 41523000 -92.0276 318.979 -224.277 425.17 461.843 -487.551 -323.097 -551.394 -451.644 PRESSAVG: 41523000 16.5655 12.5608 -71.3856 12.5608 -27.1925 49.9699 -71.3856 49.9699 18.0593 GPRESSAVG: 41523000 16.0361 12.0972 -71.9175 12.8494 -27.9278 49.9412 -69.8542 51.125 19.5368 TIMING: 41523000 CPU: 5125.33, 0.0085924/step Wall: 5125.33, 0.0085924/step, 20.2327 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41523000 1881.8751 10410.1693 6828.4497 75.3564 -68146.0212 -349.2702 0.0000 0.0000 22109.2825 -27190.1585 312.4374 -49299.4410 -27014.8213 310.7420 -63.6576 -27.2761 309714.4031 2.4774 2.5484 PRESSURE: 41523500 295.251 -54.1626 92.7449 -54.1626 -190.54 322.787 92.7449 322.787 -471.329 GPRESSURE: 41523500 394.577 -56.5455 -156.107 -70.8153 -284.785 258.07 -177.623 214.3 -403.798 PRESSAVG: 41523500 -3.01798 -25.9061 -64.1106 -25.9061 36.1675 -2.9298 -64.1106 -2.9298 -32.0319 GPRESSAVG: 41523500 -2.87889 -25.9038 -63.1022 -25.7285 35.939 -2.70823 -66.5757 -1.27779 -31.5637 TIMING: 41523500 CPU: 5129.62, 0.00858072/step Wall: 5129.62, 0.00858072/step, 20.204 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41523500 1884.7786 10523.1027 6947.6065 77.6006 -67581.6713 -748.2272 0.0000 0.0000 21964.3775 -26932.4326 310.3897 -48896.8101 -26754.4418 311.9785 -122.2060 -98.0020 310298.7819 0.3725 0.4988 LDB: ============= START OF LOAD BALANCING ============== 5131.86 LDB: ============== END OF LOAD BALANCING =============== 5131.86 LDB: =============== DONE WITH MIGRATION ================ 5131.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5132.22 LDB: Largest compute 952 load 0.039629 is 12.9% of average load 0.307159 LDB: Average compute 0.010260 is 3.3% of average load 0.307159 LDB: TIME 5132.22 LOAD: AVG 0.307159 MAX 0.343421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5132.23 LOAD: AVG 0.307159 MAX 0.343421 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5132.23 LOAD: AVG 0.307159 MAX 0.323805 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5132.23 LDB: =============== DONE WITH MIGRATION ================ 5132.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41524000 -295.018 476.227 -224.878 476.227 313.942 105.061 -224.878 105.061 -647.641 GPRESSURE: 41524000 -151.328 373.549 -262.59 504.808 292.103 84.6085 -29.5418 204.637 -675.882 PRESSAVG: 41524000 3.21403 -127.176 -10.8348 -127.176 11.7025 7.23825 -10.8348 7.23825 6.38478 GPRESSAVG: 41524000 4.09912 -125.502 -13.061 -125.373 10.0186 6.56843 -10.9814 8.35475 7.29775 TIMING: 41524000 CPU: 5133.96, 0.00866735/step Wall: 5133.96, 0.00866735/step, 20.4068 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41524000 1946.2246 10429.3830 6924.8039 82.8093 -67859.0233 -687.6134 0.0000 0.0000 21926.5052 -27236.9108 309.8545 -49163.4161 -27065.6334 311.3025 -209.5722 -178.3690 310271.2224 7.1004 7.1385 PRESSURE: 41524500 -339.481 446.282 -50.4085 446.282 -392.061 32.2287 -50.4085 32.2287 -428.746 GPRESSURE: 41524500 -226.62 254.841 -124.908 198.575 -518.895 29.6804 15.0355 -105.965 -281.911 PRESSAVG: 41524500 -36.2071 -38.0152 -14.8644 -38.0152 0.596376 -26.2285 -14.8644 -26.2285 36.5492 GPRESSAVG: 41524500 -36.3851 -38.4522 -16.5762 -39.3705 -0.124977 -25.8239 -15.2421 -25.5441 36.3643 TIMING: 41524500 CPU: 5138.22, 0.00852106/step Wall: 5138.22, 0.00852106/step, 20.0612 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41524500 1931.8510 10422.0516 6831.4779 99.9248 -67967.5430 -573.5834 0.0000 0.0000 22054.3692 -27201.4518 311.6614 -49255.8211 -27026.5194 311.4714 -386.7624 -342.4754 311692.5899 0.3129 -0.0486 WRITING COORDINATES TO DCD FILE AT STEP 41525000 WRITING COORDINATES TO RESTART FILE AT STEP 41525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41525000 -326.187 187.25 170.279 187.25 -472.178 -45.921 170.279 -45.921 -308.4 GPRESSURE: 41525000 -375.943 38.8087 151.263 172.81 -310.097 -38.2804 96.471 14.2696 -370.463 PRESSAVG: 41525000 -27.1667 -23.5265 27.7338 -23.5265 0.536988 54.5044 27.7338 54.5044 -32.3491 GPRESSAVG: 41525000 -25.8977 -23.8002 27.0927 -21.4886 -0.149368 55.9018 25.1286 56.2639 -31.7711 TIMING: 41525000 CPU: 5142.5, 0.00856871/step Wall: 5142.5, 0.00856871/step, 20.1722 hours remaining, 3796.742188 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: 41525000 1922.4266 10306.7518 6844.1348 83.2211 -67772.2465 -617.9345 0.0000 0.0000 22018.9972 -27214.6496 311.1616 -49233.6468 -27036.6373 310.4699 -368.9218 -352.1680 310716.5646 -19.6596 -19.2727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41525000 LDB: ============= START OF LOAD BALANCING ============== 5145.59 LDB: ============== END OF LOAD BALANCING =============== 5145.59 LDB: =============== DONE WITH MIGRATION ================ 5145.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5145.94 LDB: Largest compute 128 load 0.037981 is 12.7% of average load 0.299976 LDB: Average compute 0.010202 is 3.4% of average load 0.299976 LDB: TIME 5145.95 LOAD: AVG 0.299976 MAX 0.327147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5145.95 LOAD: AVG 0.299976 MAX 0.327147 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5145.95 LOAD: AVG 0.299976 MAX 0.316291 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5145.96 LDB: =============== DONE WITH MIGRATION ================ 5145.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41525500 255.249 302.734 381.954 302.734 -151.164 38.4032 381.954 38.4032 17.4871 GPRESSURE: 41525500 197.975 -4.2157 232.969 367.903 -97.0405 71.7997 215.101 -50.1756 48.2137 PRESSAVG: 41525500 -38.8592 -31.8556 36.3587 -31.8556 18.2041 16.7834 36.3587 16.7834 14.6379 GPRESSAVG: 41525500 -40.5609 -33.9824 36.7421 -31.5031 18.2882 16.4599 37.5162 16.0884 14.5555 TIMING: 41525500 CPU: 5146.81, 0.0086226/step Wall: 5146.81, 0.0086226/step, 20.2978 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41525500 1834.1680 10304.4775 6837.6886 80.2341 -67655.2514 -681.7541 0.0000 0.0000 21884.0103 -27396.4269 309.2540 -49280.4372 -27222.1895 310.6323 40.5239 49.7162 311430.4089 -2.0058 -2.5724 PRESSURE: 41526000 -191.422 130.395 22.108 130.395 261.539 -501.772 22.108 -501.772 -294.953 GPRESSURE: 41526000 -210.631 -29.2123 -38.0692 60.5619 333.05 -390.481 118.138 -451.283 -302.473 PRESSAVG: 41526000 -1.46435 -28.4018 -37.2518 -28.4018 2.72094 -69.7821 -37.2518 -69.7821 -6.22026 GPRESSAVG: 41526000 -0.127731 -27.6352 -38.2107 -28.2334 1.50476 -69.2424 -37.8526 -69.1986 -5.76629 TIMING: 41526000 CPU: 5151.09, 0.0085512/step Wall: 5151.09, 0.0085512/step, 20.1286 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41526000 1881.2455 10230.0129 6899.8268 82.4767 -67980.6739 -548.8716 0.0000 0.0000 22200.2314 -27235.7523 313.7227 -49435.9837 -27062.0265 309.6971 -74.9455 -60.0178 311591.1698 -1.6546 -1.4631 PRESSURE: 41526500 382.53 -144.213 368.694 -144.213 69.4217 89.425 368.694 89.425 -103.384 GPRESSURE: 41526500 328.657 -192.655 195.677 -85.9219 141.577 264.054 275.7 -105.947 -5.14512 PRESSAVG: 41526500 -57.4079 -67.0503 13.315 -67.0503 -6.34429 -78.6531 13.315 -78.6531 0.33099 GPRESSAVG: 41526500 -58.5269 -66.4878 12.3153 -66.7315 -6.43269 -79.6189 14.5053 -79.995 1.07199 TIMING: 41526500 CPU: 5155.39, 0.00860481/step Wall: 5155.39, 0.00860481/step, 20.2536 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41526500 1857.9264 10404.3546 6873.5408 77.6965 -67945.1329 -568.7456 0.0000 0.0000 21896.0840 -27404.2762 309.4246 -49300.3601 -27239.2246 309.8468 116.1894 155.0296 311843.3998 -21.1404 -21.2959 LDB: ============= START OF LOAD BALANCING ============== 5159.33 LDB: ============== END OF LOAD BALANCING =============== 5159.33 LDB: =============== DONE WITH MIGRATION ================ 5159.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5159.68 LDB: Largest compute 952 load 0.039109 is 12.8% of average load 0.306032 LDB: Average compute 0.010237 is 3.3% of average load 0.306032 LDB: TIME 5159.68 LOAD: AVG 0.306032 MAX 0.331116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5159.69 LOAD: AVG 0.306032 MAX 0.331116 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5159.69 LOAD: AVG 0.306032 MAX 0.322224 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5159.69 LDB: =============== DONE WITH MIGRATION ================ 5159.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41527000 11.154 93.3885 41.4406 93.3885 544.349 445.292 41.4406 445.292 630.037 GPRESSURE: 41527000 44.1559 145.277 22.8006 -92.3444 683.991 375.873 208.67 378.803 498.591 PRESSAVG: 41527000 -72.2002 -41.1795 -19.5088 -41.1795 81.9311 16.6167 -19.5088 16.6167 12.321 GPRESSAVG: 41527000 -71.04 -42.5098 -17.8599 -43.7227 81.9302 16.2058 -19.5226 18.3433 12.8889 TIMING: 41527000 CPU: 5159.71, 0.00863629/step Wall: 5159.71, 0.00863629/step, 20.3265 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41527000 1860.7640 10302.4700 6833.6420 81.7055 -67795.0415 -638.5745 0.0000 0.0000 21721.3422 -27633.6923 306.9553 -49355.0344 -27464.9659 308.2328 395.1801 408.9126 310387.7722 7.3507 7.9264 PRESSURE: 41527500 -278.312 105.926 -67.6926 105.926 -467.461 35.0584 -67.6926 35.0584 327.299 GPRESSURE: 41527500 -178.821 156.158 -211.275 -31.9632 -458.843 -118.706 -85.2606 127.693 235.009 PRESSAVG: 41527500 -4.96198 -39.135 -15.0176 -39.135 -17.311 37.7545 -15.0176 37.7545 -9.5074 GPRESSAVG: 41527500 -5.73353 -38.3498 -15.8603 -41.5081 -15.2821 41.2451 -14.9926 35.5282 -9.6572 TIMING: 41527500 CPU: 5164, 0.00858727/step Wall: 5164, 0.00858727/step, 20.2099 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41527500 1916.7369 10351.6270 6931.9842 82.8589 -67782.9177 -684.7590 0.0000 0.0000 22035.0979 -27149.3718 311.3891 -49184.4697 -26984.8096 309.8201 -139.4914 -134.2182 312186.3243 -10.5935 -10.2243 PRESSURE: 41528000 -357.451 329.013 82.3444 329.013 -137.162 33.8669 82.3444 33.8669 -170.598 GPRESSURE: 41528000 -301.733 444.201 154.907 251.829 -200.173 69.0406 131.475 53.1866 -12.2245 PRESSAVG: 41528000 -9.83496 -24.2409 -63.0395 -24.2409 -16.4677 31.5506 -63.0395 31.5506 0.56105 GPRESSAVG: 41528000 -10.9694 -22.6825 -61.681 -23.2735 -17.876 30.0225 -65.8129 35.6487 0.655917 TIMING: 41528000 CPU: 5168.28, 0.00855817/step Wall: 5168.28, 0.00855817/step, 20.1402 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41528000 1872.4002 10337.8043 6844.8328 89.8292 -67550.5091 -594.6059 0.0000 0.0000 22077.4321 -26922.8164 311.9873 -49000.2485 -26744.9795 310.9590 -221.7371 -171.3770 312731.2517 -8.5805 -9.3965 LDB: ============= START OF LOAD BALANCING ============== 5173.08 LDB: ============== END OF LOAD BALANCING =============== 5173.08 LDB: =============== DONE WITH MIGRATION ================ 5173.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5173.43 LDB: Largest compute 952 load 0.038724 is 12.7% of average load 0.305282 LDB: Average compute 0.010232 is 3.4% of average load 0.305282 LDB: TIME 5173.44 LOAD: AVG 0.305282 MAX 0.334736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5173.44 LOAD: AVG 0.305282 MAX 0.334736 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5173.44 LOAD: AVG 0.305282 MAX 0.321979 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5173.44 LDB: =============== DONE WITH MIGRATION ================ 5173.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 41528500 -768.703 -53.9445 459.266 -53.9445 -965.856 -273.299 459.266 -273.299 -129.566 GPRESSURE: 41528500 -622.839 12.71 452.248 21.959 -947.155 -313.936 139.998 -400.378 -341.778 PRESSAVG: 41528500 23.094 19.5122 -57.8868 19.5122 46.7081 -12.6872 -57.8868 -12.6872 -1.45918 GPRESSAVG: 41528500 23.0209 19.4274 -58.4328 18.3968 48.4812 -12.7689 -59.1296 -10.5524 -2.33714 TIMING: 41528500 CPU: 5172.57, 0.00857201/step Wall: 5172.57, 0.00857201/step, 20.1716 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41528500 1875.9807 10384.2019 6907.2774 82.2649 -67532.4377 -825.6053 0.0000 0.0000 21923.0709 -27185.2471 309.8060 -49108.3181 -27014.1017 311.2345 -621.3753 -637.2574 310982.9269 22.7810 23.0550 PRESSURE: 41529000 -90.8609 295.926 179.238 295.926 -515.11 -162.959 179.238 -162.959 -130.515 GPRESSURE: 41529000 -11.6698 398.456 70.4664 302.263 -378.825 3.29745 173.502 -157.585 -214.137 PRESSAVG: 41529000 15.4935 -29.7742 -10.4306 -29.7742 0.553263 24.1026 -10.4306 24.1026 -11.8378 GPRESSAVG: 41529000 15.7919 -29.9415 -8.26633 -30.1164 -1.85204 22.276 -11.645 26.0783 -10.8539 TIMING: 41529000 CPU: 5176.9, 0.00866641/step Wall: 5176.9, 0.00866641/step, 20.3925 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41529000 1893.4722 10366.2022 6830.3013 80.7748 -67975.3294 -656.6499 0.0000 0.0000 21807.3028 -27653.9260 308.1700 -49461.2288 -27481.6680 309.5866 -245.4952 -201.5439 309680.5136 1.4030 1.0287 PRESSURE: 41529500 0.408044 274.177 -125.405 274.177 479.45 115.8 -125.405 115.8 -204.019 GPRESSURE: 41529500 2.25371 208.232 -296.412 226.634 421.789 -28.4409 -16.9908 136.332 -111.324 PRESSAVG: 41529500 19.9275 -53.3595 5.75804 -53.3595 43.3409 -12.9867 5.75804 -12.9867 4.2812 GPRESSAVG: 41529500 18.4976 -54.5261 5.9119 -54.0214 43.9821 -15.6836 6.66938 -14.8749 3.11565 TIMING: 41529500 CPU: 5181.19, 0.00857766/step Wall: 5181.19, 0.00857766/step, 20.1825 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41529500 1841.4599 10284.9789 6900.7547 83.1135 -67749.3953 -625.0001 0.0000 0.0000 21823.9278 -27440.1606 308.4049 -49264.0884 -27259.6520 309.3087 91.9464 104.2394 310093.5741 22.5165 21.8651 LDB: ============= START OF LOAD BALANCING ============== 5186.84 LDB: ============== END OF LOAD BALANCING =============== 5186.84 LDB: =============== DONE WITH MIGRATION ================ 5186.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5187.18 LDB: Largest compute 2937 load 0.038270 is 12.9% of average load 0.297087 LDB: Average compute 0.010203 is 3.4% of average load 0.297087 LDB: TIME 5187.18 LOAD: AVG 0.297087 MAX 0.321537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5187.19 LOAD: AVG 0.297087 MAX 0.321537 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5187.19 LOAD: AVG 0.297087 MAX 0.31294 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5187.19 LDB: =============== DONE WITH MIGRATION ================ 5187.19 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41530000 WRITING COORDINATES TO RESTART FILE AT STEP 41530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41530000 -906.248 -51.3355 157.418 -51.3355 -738.925 -68.5436 157.418 -68.5436 -548.54 GPRESSURE: 41530000 -753.293 52.7813 79.8609 49.2502 -825.798 0.411873 86.2017 -216.335 -535.316 PRESSAVG: 41530000 13.5299 -57.2966 -15.546 -57.2966 21.6885 22.3002 -15.546 22.3002 -5.57919 GPRESSAVG: 41530000 15.6073 -57.0263 -16.8784 -55.2042 19.9135 23.3055 -16.3558 22.745 -5.5004 TIMING: 41530000 CPU: 5185.48, 0.00858053/step Wall: 5185.48, 0.00858053/step, 20.1881 hours remaining, 3796.742188 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: 41530000 1952.0610 10420.7770 6820.8185 82.1677 -67574.7471 -918.2564 0.0000 0.0000 21982.4694 -27234.7098 310.6454 -49217.1792 -27065.2425 310.3092 -731.2375 -704.8022 311010.7597 9.8798 10.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41530000 PRESSURE: 41530500 -249.154 229.237 -309.225 229.237 -170.403 286.862 -309.225 286.862 -1037.56 GPRESSURE: 41530500 -368.248 61.2988 -131.068 128.976 -206.176 455.779 -375.933 387.574 -832.095 PRESSAVG: 41530500 -13.358 -62.542 18.782 -62.542 -16.1732 -5.90228 18.782 -5.90228 0.242508 GPRESSAVG: 41530500 -14.479 -62.5798 19.0243 -64.3219 -16.4039 -4.98582 20.146 -3.98482 0.751644 TIMING: 41530500 CPU: 5189.83, 0.0086922/step Wall: 5189.83, 0.0086922/step, 20.4496 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41530500 1924.4680 10348.4680 6849.4818 82.1568 -67516.6871 -815.1581 0.0000 0.0000 22078.4769 -27048.7936 312.0021 -49127.2705 -26875.7825 311.0170 -485.7067 -468.8396 310005.7465 -9.7629 -10.0438 PRESSURE: 41531000 -342.192 -190.204 153.322 -190.204 -240.722 151.721 153.322 151.721 355.161 GPRESSURE: 41531000 -125.971 -159.127 208.593 -74.6414 -326.847 143.211 165.777 166.196 269.038 PRESSAVG: 41531000 38.3041 -18.3872 -23.9985 -18.3872 12.7128 -10.4383 -23.9985 -10.4383 -21.5326 GPRESSAVG: 41531000 38.2772 -20.5456 -22.829 -18.3984 15.1131 -10.3184 -25.4543 -9.74638 -22.1845 TIMING: 41531000 CPU: 5194.15, 0.00865678/step Wall: 5194.15, 0.00865678/step, 20.3651 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41531000 1837.6830 10416.0856 6833.5202 86.5158 -67402.4869 -804.8132 0.0000 0.0000 22039.1806 -26994.3148 311.4468 -49033.4955 -26823.2458 311.4899 -75.9177 -61.2602 310462.4526 9.8281 10.4019 PRESSURE: 41531500 -325.523 199.914 262.177 199.914 -155.025 79.9339 262.177 79.9339 -110.186 GPRESSURE: 41531500 -187.906 45.8589 425.434 306.661 -200.882 192.305 74.0943 -26.7431 -108.975 PRESSAVG: 41531500 12.7102 -0.500387 40.9115 -0.500387 12.9212 12.1423 40.9115 12.1423 -0.337831 GPRESSAVG: 41531500 12.1266 1.26761 38.0472 -0.974048 13.8573 13.2694 42.0843 9.75518 0.638826 TIMING: 41531500 CPU: 5198.5, 0.00868494/step Wall: 5198.5, 0.00868494/step, 20.4301 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41531500 1945.7150 10257.1537 6814.5610 75.3294 -67606.9827 -658.1109 0.0000 0.0000 22134.2121 -27038.1224 312.7897 -49172.3346 -26860.5022 311.7133 -196.9113 -165.9209 309667.8772 8.4312 8.8742 LDB: ============= START OF LOAD BALANCING ============== 5200.74 LDB: ============== END OF LOAD BALANCING =============== 5200.74 LDB: =============== DONE WITH MIGRATION ================ 5200.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5201.09 LDB: Largest compute 952 load 0.037928 is 12.6% of average load 0.300069 LDB: Average compute 0.010221 is 3.4% of average load 0.300069 LDB: TIME 5201.1 LOAD: AVG 0.300069 MAX 0.328089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5201.1 LOAD: AVG 0.300069 MAX 0.328089 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5201.1 LOAD: AVG 0.300069 MAX 0.316443 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5201.11 LDB: =============== DONE WITH MIGRATION ================ 5201.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41532000 127.941 83.7159 194.987 83.7159 331.813 -42.7639 194.987 -42.7639 416.286 GPRESSURE: 41532000 211.372 119.336 346.019 145.278 207.223 -104.65 226.383 75.5851 524.536 PRESSAVG: 41532000 -12.7906 -14.4463 -23.0315 -14.4463 5.79648 67.2206 -23.0315 67.2206 -10.2878 GPRESSAVG: 41532000 -12.6104 -15.3776 -23.6165 -13.5887 4.8634 67.4701 -24.8108 67.133 -10.0792 TIMING: 41532000 CPU: 5202.83, 0.00865781/step Wall: 5202.83, 0.00865781/step, 20.3651 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41532000 1886.1767 10358.9684 6822.4783 80.1313 -67806.1531 -746.9069 0.0000 0.0000 22114.5013 -27290.8039 312.5112 -49405.3053 -27128.8674 311.3980 292.0135 314.3771 308444.0374 -5.7606 -5.9421 PRESSURE: 41532500 -134.351 23.6036 -111.333 23.6036 553.4 52.1692 -111.333 52.1692 647.974 GPRESSURE: 41532500 -128.019 146.245 -157.207 -26.8785 501.569 87.2382 -108.076 17.4338 747.867 PRESSAVG: 41532500 -11.4142 -8.24707 -3.95999 -8.24707 6.90827 -34.6291 -3.95999 -34.6291 12.6985 GPRESSAVG: 41532500 -12.5112 -7.74461 -5.31772 -6.70693 9.49465 -35.1688 -2.32054 -34.5407 12.7311 TIMING: 41532500 CPU: 5207.11, 0.00856293/step Wall: 5207.11, 0.00856293/step, 20.1407 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41532500 1796.6695 10360.2347 6853.2146 81.8378 -67834.5573 -648.1868 0.0000 0.0000 22013.0660 -27377.7215 311.0778 -49390.7875 -27205.2964 311.2854 355.6743 373.8058 310263.2694 2.7309 3.2382 PRESSURE: 41533000 77.0834 56.9824 252.895 56.9824 -787.997 74.7029 252.895 74.7029 -244.063 GPRESSURE: 41533000 28.0776 33.178 484.984 198.214 -640.41 64.3907 168.791 173.711 -245.683 PRESSAVG: 41533000 -19.2208 -13.4376 -38.1636 -13.4376 -23.6289 39.8623 -38.1636 39.8623 19.8747 GPRESSAVG: 41533000 -17.6299 -14.5147 -38.3749 -12.342 -26.1004 40.6432 -37.9401 39.1127 19.019 TIMING: 41533000 CPU: 5211.37, 0.00851758/step Wall: 5211.37, 0.00851758/step, 20.0329 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41533000 1795.0584 10326.0481 6867.2676 93.2454 -67371.9597 -835.1076 0.0000 0.0000 21862.3129 -27263.1350 308.9474 -49125.4479 -27086.4602 309.1878 -318.3256 -286.0054 312345.2997 -7.6583 -8.2371 LDB: ============= START OF LOAD BALANCING ============== 5214.48 LDB: ============== END OF LOAD BALANCING =============== 5214.48 LDB: =============== DONE WITH MIGRATION ================ 5214.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5214.82 LDB: Largest compute 952 load 0.038105 is 12.8% of average load 0.297463 LDB: Average compute 0.010216 is 3.4% of average load 0.297463 LDB: TIME 5214.82 LOAD: AVG 0.297463 MAX 0.324653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5214.83 LOAD: AVG 0.297463 MAX 0.324653 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5214.83 LOAD: AVG 0.297463 MAX 0.31363 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5214.83 LDB: =============== DONE WITH MIGRATION ================ 5214.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 41533500 -282.074 527.435 -95.3621 527.435 82.9616 211.883 -95.3621 211.883 -150.033 GPRESSURE: 41533500 -349.155 503.917 -1.20416 525.219 252.393 364.573 100.62 301.28 -191.571 PRESSAVG: 41533500 -8.70968 9.44599 38.4872 9.44599 -12.0323 -29.3265 38.4872 -29.3265 -3.56913 GPRESSAVG: 41533500 -8.46437 9.3684 38.3677 10.7536 -12.6055 -29.6178 38.2572 -30.0232 -4.29818 TIMING: 41533500 CPU: 5215.63, 0.00853306/step Wall: 5215.63, 0.00853306/step, 20.0681 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41533500 1878.3492 10257.3093 6796.4886 93.0318 -67794.1848 -573.2636 0.0000 0.0000 21984.0143 -27358.2552 310.6672 -49342.2695 -27194.6871 309.5226 -116.3817 -96.1108 312107.7857 -8.1037 -8.4560 PRESSURE: 41534000 439.712 -337.053 -129.084 -337.053 343.948 26.7688 -129.084 26.7688 -321.207 GPRESSURE: 41534000 491.548 -265.62 -121.433 -240.402 444.3 49.5912 -254.414 -25.8274 -329.951 PRESSAVG: 41534000 -41.0081 -31.1902 4.99086 -31.1902 32.2653 33.9205 4.99086 33.9205 14.5277 GPRESSAVG: 41534000 -40.5506 -31.0549 5.8694 -30.7828 33.9105 33.7413 4.68777 33.9238 13.3178 TIMING: 41534000 CPU: 5219.86, 0.00846303/step Wall: 5219.86, 0.00846303/step, 19.9022 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41534000 1855.8549 10329.5415 6835.1005 81.8291 -67663.1612 -511.5796 0.0000 0.0000 21794.6854 -27277.7294 307.9917 -49072.4148 -27117.1182 309.6682 154.1510 201.9654 310608.2246 1.9283 2.2259 PRESSURE: 41534500 83.9816 400.282 -237.612 400.282 -984.308 -446.992 -237.612 -446.992 -376.512 GPRESSURE: 41534500 34.6605 408.668 -298.827 404.238 -895.965 -335.531 -184.531 -255.297 -335.161 PRESSAVG: 41534500 16.976 6.2389 -77.4892 6.2389 2.20121 38.4046 -77.4892 38.4046 14.831 GPRESSAVG: 41534500 16.5094 6.50211 -77.8219 5.55367 1.00605 37.0165 -77.7322 38.2271 13.5764 TIMING: 41534500 CPU: 5224.08, 0.00842821/step Wall: 5224.08, 0.00842821/step, 19.8192 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41534500 1903.3755 10346.7331 6898.4284 72.1428 -67525.4127 -842.5999 0.0000 0.0000 21910.1666 -27237.1662 309.6236 -49147.3328 -27060.7455 310.4625 -425.6130 -398.8218 311059.3952 11.3361 10.3639 LDB: ============= START OF LOAD BALANCING ============== 5228 LDB: ============== END OF LOAD BALANCING =============== 5228 LDB: =============== DONE WITH MIGRATION ================ 5228 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5228.34 LDB: Largest compute 2951 load 0.038841 is 13.1% of average load 0.297614 LDB: Average compute 0.010191 is 3.4% of average load 0.297614 LDB: TIME 5228.35 LOAD: AVG 0.297614 MAX 0.329549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5228.35 LOAD: AVG 0.297614 MAX 0.329549 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5228.35 LOAD: AVG 0.297614 MAX 0.313676 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5228.36 LDB: =============== DONE WITH MIGRATION ================ 5228.36 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41535000 WRITING COORDINATES TO RESTART FILE AT STEP 41535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41535000 -301.883 104.484 88.0739 104.484 569.907 132.703 88.0739 132.703 430.203 GPRESSURE: 41535000 -165.038 87.8801 -56.4531 -18.0282 515.04 87.7979 73.8968 -179.594 462.579 PRESSAVG: 41535000 12.7503 19.6388 -39.9423 19.6388 61.7137 77.4165 -39.9423 77.4165 -13.302 GPRESSAVG: 41535000 14.2608 21.1291 -42.475 18.1805 60.8884 79.2631 -38.2651 77.2905 -12.196 TIMING: 41535000 CPU: 5228.31, 0.00846191/step Wall: 5228.31, 0.00846191/step, 19.8972 hours remaining, 3796.742188 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: 41535000 1842.2240 10284.3158 6822.1841 83.6381 -67540.8327 -650.9950 0.0000 0.0000 21894.1500 -27265.3156 309.3973 -49159.4656 -27093.7618 311.0880 232.7425 270.8605 311883.8112 20.3873 20.9844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41535000 PRESSURE: 41535500 437.318 -33.322 -335.795 -33.322 393.075 -257.714 -335.795 -257.714 830.043 GPRESSURE: 41535500 453.668 -321.211 -336.371 -116.801 405.477 -191.092 -339.881 -361.853 855.172 PRESSAVG: 41535500 6.57684 15.5415 -15.5898 15.5415 -9.2416 -7.18005 -15.5898 -7.18005 -0.307386 GPRESSAVG: 41535500 5.36014 13.9647 -14.86 15.6895 -7.65655 -6.91205 -16.3101 -6.26261 -0.125057 TIMING: 41535500 CPU: 5232.5, 0.00838079/step Wall: 5232.5, 0.00838079/step, 19.7053 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41535500 1813.5603 10217.8425 6859.2416 77.9730 -67884.3615 -542.9817 0.0000 0.0000 22010.6566 -27448.0693 311.0437 -49458.7259 -27272.4977 309.2648 553.4784 571.4387 310171.8688 -0.9907 -0.8072 PRESSURE: 41536000 -594.48 291.266 -223.129 291.266 183.02 -235.496 -223.129 -235.496 141.733 GPRESSURE: 41536000 -389.014 369.409 -159.485 102.279 116.449 -256.081 -204.191 45.4901 137.003 PRESSAVG: 41536000 -86.6042 15.1792 -23.6899 15.1792 64.564 64.8342 -23.6899 64.8342 2.36886 GPRESSAVG: 41536000 -87.8192 16.977 -24.8093 13.8222 65.1542 62.9272 -23.2195 65.4818 3.00695 TIMING: 41536000 CPU: 5236.67, 0.00834968/step Wall: 5236.67, 0.00834968/step, 19.631 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41536000 1927.1332 10288.1646 6836.0243 76.7431 -67736.1974 -626.6251 0.0000 0.0000 21802.3058 -27432.4515 308.0994 -49234.7573 -27257.4371 308.8008 -89.9090 -45.1871 310438.8991 -6.5571 -6.5527 LDB: ============= START OF LOAD BALANCING ============== 5241.42 LDB: ============== END OF LOAD BALANCING =============== 5241.42 LDB: =============== DONE WITH MIGRATION ================ 5241.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5241.76 LDB: Largest compute 144 load 0.038327 is 12.9% of average load 0.296442 LDB: Average compute 0.010231 is 3.5% of average load 0.296442 LDB: TIME 5241.76 LOAD: AVG 0.296442 MAX 0.322983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5241.76 LOAD: AVG 0.296442 MAX 0.322983 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5241.76 LOAD: AVG 0.296442 MAX 0.312647 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5241.77 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5241.77 PRESSURE: 41536500 2.96676 -5.171 102.123 -5.171 -342.8 -9.95854 102.123 -9.95854 530.892 GPRESSURE: 41536500 55.9274 97.9559 76.5213 -33.5378 -226.47 49.4884 110.916 -56.9511 300.689 PRESSAVG: 41536500 -6.0925 -50.1325 40.4573 -50.1325 -37.6917 17.8248 40.4573 17.8248 35.5613 GPRESSAVG: 41536500 -4.64496 -51.3054 39.5995 -49.7002 -37.4606 15.8654 42.6138 18.3515 34.7744 TIMING: 41536500 CPU: 5240.88, 0.00841069/step Wall: 5240.88, 0.00841069/step, 19.7733 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41536500 1843.4984 10442.5803 6842.5280 75.2003 -67715.9369 -724.9121 0.0000 0.0000 21609.6324 -27627.4096 305.3766 -49237.0420 -27462.1217 308.6773 63.6860 43.3821 311321.9950 -2.7410 -2.4437 PRESSURE: 41537000 -668.45 -23.4629 183.792 -23.4629 -431.247 -84.9791 183.792 -84.9791 7.67162 GPRESSURE: 41537000 -469.433 -8.68217 415.096 -65.9738 -387.859 -169.469 -119.498 -266.487 -106.671 PRESSAVG: 41537000 12.767 -27.8191 27.0984 -27.8191 -38.6263 46.6583 27.0984 46.6583 57.1846 GPRESSAVG: 41537000 13.3497 -29.8789 27.9065 -26.9892 -39.7729 48.5767 25.9802 45.4497 57.1617 TIMING: 41537000 CPU: 5245.08, 0.00840931/step Wall: 5245.08, 0.00840931/step, 19.7689 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41537000 1858.4371 10354.5836 6840.5892 94.0431 -67698.5916 -852.6864 0.0000 0.0000 21857.7572 -27545.8679 308.8830 -49403.6251 -27374.5443 309.3119 -364.0085 -321.3211 310780.2623 10.4418 10.2462 PRESSURE: 41537500 -421.057 78.7066 284.122 78.7066 -527.969 29.0408 284.122 29.0408 354.712 GPRESSURE: 41537500 -229.393 16.1202 347.226 270.914 -474.995 68.956 115.952 -152.282 244.832 PRESSAVG: 41537500 -25.5978 3.43081 -20.6712 3.43081 15.9896 43.3665 -20.6712 43.3665 15.5988 GPRESSAVG: 41537500 -26.8111 2.57694 -20.7925 3.62933 16.212 41.0739 -22.435 41.1385 14.2816 TIMING: 41537500 CPU: 5249.27, 0.00837079/step Wall: 5249.27, 0.00837079/step, 19.6772 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41537500 1865.6058 10275.9106 6835.7995 94.9462 -68204.8485 -463.6051 0.0000 0.0000 22072.9788 -27523.2127 311.9244 -49596.1915 -27345.8168 308.7616 -198.1047 -153.1855 310786.8051 1.9968 1.2275 LDB: ============= START OF LOAD BALANCING ============== 5254.85 LDB: ============== END OF LOAD BALANCING =============== 5254.85 LDB: =============== DONE WITH MIGRATION ================ 5254.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5255.19 LDB: Largest compute 2951 load 0.042927 is 14.5% of average load 0.297002 LDB: Average compute 0.010205 is 3.4% of average load 0.297002 LDB: TIME 5255.19 LOAD: AVG 0.297002 MAX 0.321293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5255.19 LOAD: AVG 0.297002 MAX 0.321293 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5255.2 LOAD: AVG 0.297002 MAX 0.313263 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5255.2 LDB: =============== DONE WITH MIGRATION ================ 5255.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41538000 768.474 -91.6868 -187.253 -91.6868 302.153 27.0917 -187.253 27.0917 531.742 GPRESSURE: 41538000 870.451 29.1842 -165.831 -58.8878 264.501 -101.476 -54.2987 144.21 584.696 PRESSAVG: 41538000 -34.3979 -24.8932 77.2559 -24.8932 -12.8301 -12.1175 77.2559 -12.1175 26.7372 GPRESSAVG: 41538000 -34.4511 -21.9841 78.7623 -24.293 -13.7639 -12.4091 79.5888 -10.9354 26.3063 TIMING: 41538000 CPU: 5253.47, 0.00840484/step Wall: 5253.47, 0.00840484/step, 19.756 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41538000 1845.4630 10263.1072 6831.2981 75.1733 -67720.9489 -557.5680 0.0000 0.0000 22075.5509 -27187.9245 311.9608 -49263.4753 -27003.8813 310.7192 534.1228 573.2158 310907.5316 -6.8303 -7.3029 PRESSURE: 41538500 866.7 -286.033 17.9165 -286.033 1074.42 51.5258 17.9165 51.5258 725.514 GPRESSURE: 41538500 698.028 -126.265 -6.4515 -425.729 1089.03 -72.6597 71.9967 20.0732 874.941 PRESSAVG: 41538500 -5.99573 0.0542636 -20.1626 0.0542636 -39.5217 42.8301 -20.1626 42.8301 -40.5431 GPRESSAVG: 41538500 -5.86183 1.79326 -19.0782 0.629877 -40.1837 42.197 -22.7005 40.9737 -41.648 TIMING: 41538500 CPU: 5257.65, 0.00836291/step Wall: 5257.65, 0.00836291/step, 19.6563 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41538500 1834.8198 10366.0427 6861.4196 92.6325 -67993.8763 -418.1436 0.0000 0.0000 21991.2839 -27265.8214 310.7699 -49257.1054 -27086.8670 310.7522 888.8766 887.3318 310862.9860 -28.6868 -29.2312 PRESSURE: 41539000 -205.818 -131.575 12.4789 -131.575 184.756 -214.351 12.4789 -214.351 43.0374 GPRESSURE: 41539000 -183.532 -108.194 -29.0652 -11.37 224.2 -81.781 4.5009 -180.998 65.0577 PRESSAVG: 41539000 -71.4141 11.5094 -58.8012 11.5094 12.0729 -5.89288 -58.8012 -5.89288 10.103 GPRESSAVG: 41539000 -72.1984 9.99242 -58.3201 12.5916 12.0074 -3.57778 -59.8693 -8.9832 10.5541 TIMING: 41539000 CPU: 5261.81, 0.00831535/step Wall: 5261.81, 0.00831534/step, 19.5434 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41539000 1828.7639 10514.0516 6935.1570 80.1172 -67749.3844 -707.8621 0.0000 0.0000 21898.8205 -27200.3363 309.4633 -49099.1567 -27038.6963 310.8030 7.3251 35.2421 311624.5984 -16.4127 -16.5457 PRESSURE: 41539500 163.058 -167.689 356.238 -167.689 -683.307 -543.608 356.238 -543.608 -245.215 GPRESSURE: 41539500 127.703 -134.135 481.126 -162.302 -627.076 -305.496 62.5799 -230 -201.806 PRESSAVG: 41539500 7.55262 -30.1315 20.1217 -30.1315 -11.7098 -66.9956 20.1217 -66.9956 8.06572 GPRESSAVG: 41539500 6.74754 -31.3968 20.2727 -28.7004 -13.1161 -66.812 21.1526 -65.3025 8.37253 TIMING: 41539500 CPU: 5266.01, 0.00839162/step Wall: 5266.01, 0.00839162/step, 19.7215 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41539500 1877.6774 10315.4890 6892.3240 89.8809 -67456.6657 -955.0509 0.0000 0.0000 22145.3591 -27090.9861 312.9473 -49236.3452 -26915.0058 311.5988 -255.1544 -233.7262 311549.9697 1.3029 0.6680 LDB: ============= START OF LOAD BALANCING ============== 5268.24 LDB: ============== END OF LOAD BALANCING =============== 5268.24 LDB: =============== DONE WITH MIGRATION ================ 5268.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5268.57 LDB: Largest compute 144 load 0.042610 is 14.4% of average load 0.295639 LDB: Average compute 0.010166 is 3.4% of average load 0.295639 LDB: TIME 5268.58 LOAD: AVG 0.295639 MAX 0.316518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5268.58 LOAD: AVG 0.295639 MAX 0.316518 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5268.58 LOAD: AVG 0.295639 MAX 0.311442 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5268.58 LDB: =============== DONE WITH MIGRATION ================ 5268.59 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41540000 WRITING COORDINATES TO RESTART FILE AT STEP 41540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41540000 165.529 193.157 -124.798 193.157 -127.901 -30.0995 -124.798 -30.0995 396.975 GPRESSURE: 41540000 181.172 328.822 -3.25846 137.284 -85.0405 68.9041 -66.1059 -148.531 311.291 PRESSAVG: 41540000 7.5382 -2.08316 29.3955 -2.08316 -23.96 -9.57869 29.3955 -9.57869 8.973 GPRESSAVG: 41540000 8.13115 -2.14875 28.9992 -1.87342 -25.3235 -9.31902 29.3926 -10.9144 9.3426 TIMING: 41540000 CPU: 5270.28, 0.00854207/step Wall: 5270.28, 0.00854207/step, 20.0739 hours remaining, 3796.742188 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: 41540000 1860.7297 10445.8143 6891.0419 80.3568 -67749.6767 -545.6346 0.0000 0.0000 21914.3179 -27103.0507 309.6823 -49017.3686 -26933.1296 310.9604 144.8677 135.8075 310298.1591 -2.4829 -2.6166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41540000 PRESSURE: 41540500 -167.418 203.214 128.167 203.214 786.544 380.212 128.167 380.212 -90.2276 GPRESSURE: 41540500 -35.0216 127.216 18.5706 86.1689 739.242 470.89 169.198 323.762 -119.115 PRESSAVG: 41540500 -22.7991 -47.2584 11.5722 -47.2584 -32.2589 -21.4367 11.5722 -21.4367 -8.51904 GPRESSAVG: 41540500 -22.2729 -46.2954 10.1806 -46.0108 -33.3598 -22.5473 10.0113 -19.5591 -7.23619 TIMING: 41540500 CPU: 5274.49, 0.0084272/step Wall: 5274.49, 0.0084272/step, 19.8027 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41540500 1840.2237 10339.2903 6831.1221 87.8678 -67624.4985 -807.0308 0.0000 0.0000 22088.7507 -27244.2747 312.1473 -49333.0254 -27069.4110 310.3160 176.2997 195.0350 311748.2898 -21.1923 -20.9563 PRESSURE: 41541000 199.457 -300.549 -138.791 -300.549 -1.38268 -144.968 -138.791 -144.968 120.856 GPRESSURE: 41541000 251.512 -312.016 -21.8558 -140.902 -91.6029 -135.453 -9.37687 -307.261 213.807 PRESSAVG: 41541000 125.2 26.9216 20.6124 26.9216 -28.6608 58.6733 20.6124 58.6733 0.620873 GPRESSAVG: 41541000 127.449 27.7894 22.4857 26.5541 -28.0837 57.5225 20.007 56.3389 0.105808 TIMING: 41541000 CPU: 5278.73, 0.00847452/step Wall: 5278.73, 0.00847452/step, 19.9128 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41541000 1870.1660 10435.2068 6891.1196 97.0668 -67603.1505 -731.2569 0.0000 0.0000 21840.1448 -27200.7034 308.6341 -49040.8482 -27036.9409 310.3029 106.3102 124.5722 310870.7596 32.3868 33.1572 LDB: ============= START OF LOAD BALANCING ============== 5281.81 LDB: ============== END OF LOAD BALANCING =============== 5281.81 LDB: =============== DONE WITH MIGRATION ================ 5281.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5282.15 LDB: Largest compute 2951 load 0.038438 is 12.9% of average load 0.297176 LDB: Average compute 0.010207 is 3.4% of average load 0.297176 LDB: TIME 5282.15 LOAD: AVG 0.297176 MAX 0.321977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5282.15 LOAD: AVG 0.297176 MAX 0.321977 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5282.15 LOAD: AVG 0.297176 MAX 0.313369 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5282.16 LDB: =============== DONE WITH MIGRATION ================ 5282.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41541500 193.417 128.596 76.5383 128.596 -139.974 -25.3789 76.5383 -25.3789 832.943 GPRESSURE: 41541500 202.234 136.403 24.3545 104.831 -71.216 23.4155 153.428 163.862 749.32 PRESSAVG: 41541500 31.8957 -14.1046 -44.3007 -14.1046 -73.2611 9.52098 -44.3007 9.52098 12.7527 GPRESSAVG: 41541500 31.875 -14.3343 -43.4466 -14.2604 -73.3441 13.146 -45.2194 8.82853 11.7332 TIMING: 41541500 CPU: 5282.94, 0.0084252/step Wall: 5282.94, 0.0084252/step, 19.7957 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41541500 1851.4467 10263.6074 6879.5856 89.3898 -67892.4854 -587.4864 0.0000 0.0000 22006.5154 -27389.4268 310.9852 -49395.9422 -27220.9785 311.2319 295.4622 293.4461 311530.5974 -9.5376 -9.9119 PRESSURE: 41542000 -652.381 -265.004 -46.3396 -265.004 245.502 -107.066 -46.3396 -107.066 300.28 GPRESSURE: 41542000 -378.303 -284.439 32.8432 -240.698 167.585 -30.777 43.1227 -130.938 197.768 PRESSAVG: 41542000 66.1802 0.9447 -42.3479 0.9447 -93.2681 64.7723 -42.3479 64.7723 -14.0832 GPRESSAVG: 41542000 68.232 -0.818743 -43.6945 0.380614 -93.5781 67.5499 -42.7102 63.9495 -14.0637 TIMING: 41542000 CPU: 5287.13, 0.0083755/step Wall: 5287.13, 0.0083755/step, 19.6778 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41542000 1827.6770 10256.1495 6898.0982 95.9278 -67665.1925 -657.6875 0.0000 0.0000 22010.4744 -27234.5532 311.0411 -49245.0276 -27064.7286 310.2693 -35.5329 -4.3167 311452.3178 -13.7237 -13.1366 PRESSURE: 41542500 205.639 277.497 -102.386 277.497 318.791 354.075 -102.386 354.075 288.246 GPRESSURE: 41542500 574.16 333.182 -138.902 175.484 304.581 335.681 -208.041 209.963 -58.9802 PRESSAVG: 41542500 68.4543 18.1455 27.3922 18.1455 -82.6797 25.1468 27.3922 25.1468 -13.6568 GPRESSAVG: 41542500 69.9202 21.0602 24.7959 17.2332 -81.3894 25.6081 27.4386 23.1559 -15.0921 TIMING: 41542500 CPU: 5291.35, 0.00845053/step Wall: 5291.35, 0.00845053/step, 19.8529 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41542500 1875.7146 10272.8754 6890.1475 83.7877 -67524.8346 -741.5154 0.0000 0.0000 22075.6712 -27068.1536 311.9625 -49143.8249 -26891.8791 310.3713 270.8917 273.2535 310204.8918 -9.2940 -8.8538 LDB: ============= START OF LOAD BALANCING ============== 5295.27 LDB: ============== END OF LOAD BALANCING =============== 5295.27 LDB: =============== DONE WITH MIGRATION ================ 5295.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5295.61 LDB: Largest compute 2937 load 0.038305 is 12.8% of average load 0.298232 LDB: Average compute 0.010267 is 3.4% of average load 0.298232 LDB: TIME 5295.61 LOAD: AVG 0.298232 MAX 0.322242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5295.61 LOAD: AVG 0.298232 MAX 0.322242 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5295.61 LOAD: AVG 0.298232 MAX 0.314451 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5295.62 LDB: =============== DONE WITH MIGRATION ================ 5295.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41543000 295.717 -66.1704 80.632 -66.1704 -254.303 13.0153 80.632 13.0153 -422.625 GPRESSURE: 41543000 63.847 -61.9135 -46.4661 -119.012 -63.9537 91.6741 -50.1253 24.7348 -356.412 PRESSAVG: 41543000 17.6792 -44.4989 -38.2712 -44.4989 34.2808 17.6866 -38.2712 17.6866 -15.0673 GPRESSAVG: 41543000 15.6695 -46.5915 -38.3041 -44.6735 36.4167 16.8408 -40.3028 20.2665 -14.212 TIMING: 41543000 CPU: 5295.58, 0.0084425/step Wall: 5295.58, 0.0084425/step, 19.8328 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41543000 1912.0498 10270.8041 6887.7766 91.7695 -67759.1810 -583.6551 0.0000 0.0000 21919.9212 -27260.5149 309.7615 -49180.4361 -27081.9541 311.0161 -127.0702 -118.8397 311188.2719 12.2976 12.6248 PRESSURE: 41543500 419.277 55.2926 400.614 55.2926 519.781 -68.6715 400.614 -68.6715 598.797 GPRESSURE: 41543500 545.389 -192.64 418.931 102.318 448.742 -92.6225 153.37 -180.954 587.164 PRESSAVG: 41543500 -16.7746 -2.17763 24.7124 -2.17763 41.79 1.70567 24.7124 1.70567 12.9589 GPRESSAVG: 41543500 -15.2632 -1.23876 26.5856 -3.85097 40.6911 2.15768 24.4163 1.95651 15.2848 TIMING: 41543500 CPU: 5299.8, 0.00844215/step Wall: 5299.8, 0.00844215/step, 19.8308 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41543500 1792.5970 10264.4584 6890.0967 77.5190 -67661.5560 -725.7586 0.0000 0.0000 22145.0657 -27217.5778 312.9431 -49362.6435 -27038.7134 311.0839 512.6186 527.0986 311300.8158 12.6581 13.5709 PRESSURE: 41544000 903.647 144.184 225.181 144.184 -6.40365 222.618 225.181 222.618 68.8302 GPRESSURE: 41544000 817.376 239.801 266.221 308.084 144.568 55.558 329.118 123.857 6.00472 PRESSAVG: 41544000 -4.40278 -42.1472 -10.1205 -42.1472 18.9487 -33.8705 -10.1205 -33.8705 3.6653 GPRESSAVG: 41544000 -3.98256 -39.3581 -11.069 -42.1444 18.1196 -34.5679 -9.38699 -34.8853 3.87975 TIMING: 41544000 CPU: 5304.01, 0.00842238/step Wall: 5304.01, 0.00842238/step, 19.7832 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41544000 1901.6043 10209.4543 6885.5178 81.4109 -67735.0811 -555.7346 0.0000 0.0000 22095.1995 -27117.6290 312.2384 -49212.8285 -26942.8647 310.5535 322.0244 322.6494 309719.9188 6.0704 6.0056 LDB: ============= START OF LOAD BALANCING ============== 5308.77 LDB: ============== END OF LOAD BALANCING =============== 5308.77 LDB: =============== DONE WITH MIGRATION ================ 5308.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5309.11 LDB: Largest compute 144 load 0.041667 is 14.0% of average load 0.297021 LDB: Average compute 0.010197 is 3.4% of average load 0.297021 LDB: TIME 5309.11 LOAD: AVG 0.297021 MAX 0.322289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5309.11 LOAD: AVG 0.297021 MAX 0.322289 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5309.12 LOAD: AVG 0.297021 MAX 0.313147 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5309.12 LDB: =============== DONE WITH MIGRATION ================ 5309.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41544500 -556.63 101.956 159.872 101.956 -193.894 62.992 159.872 62.992 -725.077 GPRESSURE: 41544500 -464.083 26.5722 123.868 86.0582 -225.318 80.3656 177.391 -67.3474 -711.137 PRESSAVG: 41544500 47.0652 31.229 -30.8818 31.229 -3.60541 25.4134 -30.8818 25.4134 -25.5194 GPRESSAVG: 41544500 45.4335 30.8555 -32.7918 30.6455 -4.00086 24.5815 -30.5721 24.5903 -25.4273 TIMING: 41544500 CPU: 5308.24, 0.00845552/step Wall: 5308.24, 0.00845552/step, 19.8599 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41544500 1950.0155 10240.9908 6874.0703 81.0290 -67588.3263 -578.9403 0.0000 0.0000 21716.8003 -27304.3606 306.8911 -49021.1609 -27143.1996 310.3667 -491.8669 -466.8457 311185.3970 5.9801 5.3351 WRITING COORDINATES TO DCD FILE AT STEP 41545000 WRITING COORDINATES TO RESTART FILE AT STEP 41545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41545000 77.4429 25.2924 -279.58 25.2924 114.541 133.597 -279.58 133.597 -63.7083 GPRESSURE: 41545000 -63.02 -3.38088 -154.445 -25.7347 331.17 96.8926 -164.803 192.442 -93.3126 PRESSAVG: 41545000 -37.4019 -35.9299 -2.23084 -35.9299 -17.093 37.1766 -2.23084 37.1766 9.53493 GPRESSAVG: 41545000 -40.2479 -36.249 -1.36809 -35.0359 -17.228 37.8708 -0.753383 37.8533 9.98019 TIMING: 41545000 CPU: 5312.51, 0.00854329/step Wall: 5312.51, 0.00854329/step, 20.0649 hours remaining, 3796.742188 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: 41545000 1891.0366 10363.4264 6919.4441 77.9086 -67811.8525 -728.8366 0.0000 0.0000 21942.1497 -27346.7237 310.0756 -49288.8735 -27175.0652 310.0280 42.7587 58.2790 311049.9873 -14.9866 -15.8319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41545000 PRESSURE: 41545500 -335.15 -281.629 -366.027 -281.629 243.4 212.536 -366.027 212.536 530.841 GPRESSURE: 41545500 -273.177 -290.816 -272.46 -334.086 275.079 119.551 -304.493 445.341 552.217 PRESSAVG: 41545500 -43.4454 -15.2373 -43.2121 -15.2373 31.7517 8.69483 -43.2121 8.69483 17.9366 GPRESSAVG: 41545500 -43.3248 -14.6047 -41.7637 -15.7059 31.9197 7.01769 -44.044 9.25421 17.2798 TIMING: 41545500 CPU: 5316.77, 0.00851693/step Wall: 5316.77, 0.00851693/step, 20.0018 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41545500 1855.6114 10277.1073 6843.2763 83.8042 -67686.4302 -618.8811 0.0000 0.0000 21757.8016 -27487.7104 307.4705 -49245.5120 -27319.1401 309.7795 146.3638 184.7062 311175.1738 2.0810 1.9582 LDB: ============= START OF LOAD BALANCING ============== 5322.38 LDB: ============== END OF LOAD BALANCING =============== 5322.38 LDB: =============== DONE WITH MIGRATION ================ 5322.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5322.71 LDB: Largest compute 3200 load 0.038492 is 13.0% of average load 0.296992 LDB: Average compute 0.010207 is 3.4% of average load 0.296992 LDB: TIME 5322.72 LOAD: AVG 0.296992 MAX 0.322289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5322.72 LOAD: AVG 0.296992 MAX 0.322289 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5322.72 LOAD: AVG 0.296992 MAX 0.31325 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5322.72 LDB: =============== DONE WITH MIGRATION ================ 5322.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41546000 -338.366 139.898 -113.372 139.898 47.0526 154.2 -113.372 154.2 318.636 GPRESSURE: 41546000 -162.398 153.882 -61.0415 171.483 -8.29296 221.308 -249.897 173.953 237.012 PRESSAVG: 41546000 -29.7422 -61.9571 -3.31259 -61.9571 113.49 13.336 -3.31259 13.336 -11.0038 GPRESSAVG: 41546000 -29.3932 -62.8582 -4.27175 -61.7571 112.392 13.098 -3.93627 12.7641 -9.73789 TIMING: 41546000 CPU: 5321, 0.00846234/step Wall: 5321, 0.00846234/step, 19.8724 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41546000 1885.3664 10287.9068 6839.4878 84.8975 -67826.8877 -635.6788 0.0000 0.0000 21908.4345 -27456.4736 309.5992 -49364.9082 -27293.0394 309.8364 9.1076 22.1069 311336.9195 24.2481 24.4204 PRESSURE: 41546500 -944.45 -58.1444 -455.162 -58.1444 -294.929 156.933 -455.162 156.933 632.37 GPRESSURE: 41546500 -800.534 40.2107 -346.426 -89.3485 -276.678 -17.7268 -419.069 73.4736 612.111 PRESSAVG: 41546500 -31.7629 -62.8861 -9.0782 -62.8861 19.6578 27.4182 -9.0782 27.4182 1.54936 GPRESSAVG: 41546500 -32.1404 -65.1742 -9.51557 -61.879 18.8237 26.3665 -7.76329 27.4925 0.0611938 TIMING: 41546500 CPU: 5325.21, 0.00842531/step Wall: 5325.21, 0.00842531/step, 19.7843 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41546500 1845.1000 10228.0466 6921.8896 82.3507 -67820.4406 -749.7524 0.0000 0.0000 21798.6532 -27694.1529 308.0478 -49492.8061 -27523.9061 308.6291 -202.3362 -155.0335 309705.4659 -3.5186 -4.4185 PRESSURE: 41547000 -654.308 -314.964 -147.687 -314.964 352.483 -226.768 -147.687 -226.768 -656.864 GPRESSURE: 41547000 -573.827 -331.92 -70.6784 -346.633 247.897 -58.7731 -246.52 -266.331 -593.711 PRESSAVG: 41547000 -39.4096 -16.7573 16.2946 -16.7573 53.9803 14.6884 16.2946 14.6884 -1.18747 GPRESSAVG: 41547000 -40.9873 -16.1415 17.3705 -17.7368 53.6531 14.4594 15.2584 15.0686 -1.02006 TIMING: 41547000 CPU: 5329.44, 0.00846463/step Wall: 5329.44, 0.00846463/step, 19.8754 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41547000 1875.5317 10327.8681 6950.1076 83.2491 -67658.5592 -795.6633 0.0000 0.0000 21811.4977 -27405.9684 308.2293 -49217.4661 -27249.1346 309.0143 -319.5629 -306.5469 311472.1929 4.4611 3.8819 PRESSURE: 41547500 59.0565 -331.365 120.693 -331.365 331.821 207.088 120.693 207.088 225.552 GPRESSURE: 41547500 41.6395 -394.186 152.769 -272.617 358.474 193.304 -172.786 233.626 306.832 PRESSAVG: 41547500 7.841 46.6068 15.5316 46.6068 23.658 -13.2016 15.5316 -13.2016 9.80563 GPRESSAVG: 41547500 9.67273 47.0192 18.0694 47.6921 25.1584 -13.6555 13.6936 -12.7021 8.82472 TIMING: 41547500 CPU: 5333.67, 0.00844869/step Wall: 5333.67, 0.00844869/step, 19.8368 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41547500 1831.4636 10209.2041 6878.4833 84.4049 -67964.9487 -512.4038 0.0000 0.0000 22033.8412 -27439.9554 311.3713 -49473.7966 -27268.4500 310.5018 205.4763 235.6487 309906.3683 13.7682 14.5519 LDB: ============= START OF LOAD BALANCING ============== 5335.9 LDB: ============== END OF LOAD BALANCING =============== 5335.9 LDB: =============== DONE WITH MIGRATION ================ 5335.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5336.24 LDB: Largest compute 952 load 0.040584 is 13.7% of average load 0.296775 LDB: Average compute 0.010226 is 3.4% of average load 0.296775 LDB: TIME 5336.24 LOAD: AVG 0.296775 MAX 0.326855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5336.24 LOAD: AVG 0.296775 MAX 0.326855 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5336.24 LOAD: AVG 0.296775 MAX 0.312563 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5336.25 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5336.25 PRESSURE: 41548000 -118.479 -434.515 207.709 -434.515 119.178 200.061 207.709 200.061 351.284 GPRESSURE: 41548000 -85.1547 -303.473 175.634 -241.941 167.5 110.004 -42.0868 142.378 247.183 PRESSAVG: 41548000 -16.8541 -16.8285 50.2996 -16.8285 31.4773 23.2257 50.2996 23.2257 -14.1118 GPRESSAVG: 41548000 -17.6227 -15.9102 49.433 -17.5532 29.7581 21.4458 50.277 23.2614 -12.6608 TIMING: 41548000 CPU: 5337.89, 0.00845057/step Wall: 5337.89, 0.00845057/step, 19.8401 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41548000 1865.6112 10415.0988 6871.3726 90.2556 -67952.2201 -626.3608 0.0000 0.0000 21818.0188 -27518.2238 308.3214 -49336.2426 -27354.4226 309.0372 117.3276 109.8428 309153.9335 0.1705 -0.1751 PRESSURE: 41548500 -117.067 -22.2697 133.571 -22.2697 -142.722 184.88 133.571 184.88 623.045 GPRESSURE: 41548500 -136.51 -146.464 83.8845 73.34 -147.543 330.383 2.00976 11.0448 677.202 PRESSAVG: 41548500 -63.905 2.84883 -19.2841 2.84883 108.134 84.1633 -19.2841 84.1633 23.236 GPRESSAVG: 41548500 -63.6572 1.38855 -19.4128 5.31732 107.021 85.2085 -17.3502 84.6429 22.7415 TIMING: 41548500 CPU: 5342.11, 0.0084332/step Wall: 5342.11, 0.0084332/step, 19.7981 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41548500 1931.6631 10313.2407 6850.4385 90.4828 -67643.2986 -725.2799 0.0000 0.0000 21891.2476 -27291.5057 309.3563 -49182.7533 -27107.9323 309.7796 121.0853 131.0499 310733.6439 22.4883 22.0350 PRESSURE: 41549000 141.23 -33.4268 118.052 -33.4268 -72.1345 519.63 118.052 519.63 -213.68 GPRESSURE: 41549000 143.262 8.20888 95.9813 -267.453 -35.5394 650.725 89.7375 506.222 -249.426 PRESSAVG: 41549000 -26.0848 -17.5576 -7.88847 -17.5576 30.8653 34.5016 -7.88847 34.5016 30.9242 GPRESSAVG: 41549000 -24.865 -17.4695 -8.40544 -19.1801 30.5374 35.5208 -7.00099 31.2907 31.073 TIMING: 41549000 CPU: 5346.32, 0.0084234/step Wall: 5346.32, 0.0084234/step, 19.7739 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41549000 1886.9878 10461.8129 6836.0295 87.7656 -67924.7757 -746.3085 0.0000 0.0000 21949.8527 -27448.6356 310.1845 -49398.4883 -27279.9476 310.2953 -48.1950 -47.2345 309132.2206 11.9015 12.2485 LDB: ============= START OF LOAD BALANCING ============== 5349.39 LDB: ============== END OF LOAD BALANCING =============== 5349.39 LDB: =============== DONE WITH MIGRATION ================ 5349.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5349.73 LDB: Largest compute 2940 load 0.039117 is 13.2% of average load 0.296808 LDB: Average compute 0.010207 is 3.4% of average load 0.296808 LDB: TIME 5349.73 LOAD: AVG 0.296808 MAX 0.323601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5349.74 LOAD: AVG 0.296808 MAX 0.323601 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5349.74 LOAD: AVG 0.296808 MAX 0.312752 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5349.74 LDB: =============== DONE WITH MIGRATION ================ 5349.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 41549500 -492.2 -182.357 -131.829 -182.357 501.884 14.1617 -131.829 14.1617 -10.8043 GPRESSURE: 41549500 -390.662 -209.71 -97.9224 0.703036 492.476 120.289 -199.076 -40.1125 -97.862 PRESSAVG: 41549500 62.6899 -22.4422 -31.5832 -22.4422 -1.08713 24.9391 -31.5832 24.9391 16.519 GPRESSAVG: 41549500 60.7742 -19.5802 -33.7191 -20.1111 -1.05184 24.946 -29.6608 25.5817 17.9566 TIMING: 41549500 CPU: 5350.55, 0.00846807/step Wall: 5350.55, 0.00846807/step, 19.8776 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41549500 1865.1777 10273.3445 6875.0518 74.4342 -67757.6765 -609.9266 0.0000 0.0000 21767.4787 -27512.1163 307.6072 -49279.5949 -27339.1392 309.2315 -0.3733 1.3175 310832.1128 26.0406 25.8930 WRITING COORDINATES TO DCD FILE AT STEP 41550000 WRITING COORDINATES TO RESTART FILE AT STEP 41550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41550000 -740.339 -129.341 -55.1376 -129.341 -281.175 121.856 -55.1376 121.856 -400.778 GPRESSURE: 41550000 -695.416 -98.875 27.3052 -217.101 -158.16 138.666 -109.518 277.746 -518.838 PRESSAVG: 41550000 -1.29346 23.587 49.6595 23.587 -27.4673 36.0443 49.6595 36.0443 -3.29763 GPRESSAVG: 41550000 -0.307226 22.2794 50.4285 24.8249 -26.8025 36.2541 46.1516 38.539 -2.99567 TIMING: 41550000 CPU: 5354.86, 0.00861702/step Wall: 5354.86, 0.00861702/step, 20.2261 hours remaining, 3796.742188 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: 41550000 1905.4458 10349.9978 6863.3574 76.4056 -67374.0082 -850.1356 0.0000 0.0000 21935.9745 -27092.9628 309.9883 -49028.9373 -26915.7939 309.8415 -474.0974 -457.4711 311463.3741 -10.6861 -10.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41550000 PRESSURE: 41550500 -303.668 219.04 170.615 219.04 -6.35212 -156.858 170.615 -156.858 162.644 GPRESSURE: 41550500 -337.83 317.715 86.2859 380.493 64.0392 -372.193 172.383 -377.984 166.418 PRESSAVG: 41550500 -28.3195 -61.7726 18.9606 -61.7726 -3.20732 19.8514 18.9606 19.8514 20.3069 GPRESSAVG: 41550500 -27.3032 -64.642 18.1602 -62.6096 -1.6361 19.6627 16.8233 18.4661 18.1885 TIMING: 41550500 CPU: 5359.07, 0.00841844/step Wall: 5359.07, 0.00841844/step, 19.7588 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41550500 1887.9828 10288.5895 6905.4416 87.4249 -67605.0500 -676.6048 0.0000 0.0000 22093.5174 -27018.6987 312.2147 -49112.2161 -26832.4457 310.7441 -49.1254 -35.7911 311049.2396 -3.7400 -3.5836 LDB: ============= START OF LOAD BALANCING ============== 5363 LDB: ============== END OF LOAD BALANCING =============== 5363 LDB: =============== DONE WITH MIGRATION ================ 5363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5363.34 LDB: Largest compute 144 load 0.036601 is 12.3% of average load 0.296841 LDB: Average compute 0.010229 is 3.4% of average load 0.296841 LDB: TIME 5363.34 LOAD: AVG 0.296841 MAX 0.32237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5363.34 LOAD: AVG 0.296841 MAX 0.32237 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5363.34 LOAD: AVG 0.296841 MAX 0.312973 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5363.35 LDB: =============== DONE WITH MIGRATION ================ 5363.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 41551000 -332.244 91.6914 -176.823 91.6914 -256.805 8.55911 -176.823 8.55911 -28.4364 GPRESSURE: 41551000 -287.27 14.2087 -176.13 150.464 -150.901 -161.741 -201.248 -25.4305 -110.851 PRESSAVG: 41551000 -40.0502 21.6784 -61.7178 21.6784 17.4378 37.646 -61.7178 37.646 -3.70694 GPRESSAVG: 41551000 -39.7833 21.9965 -60.9005 21.5731 18.857 37.0072 -59.8605 39.4061 -1.50433 TIMING: 41551000 CPU: 5363.29, 0.00844282/step Wall: 5363.29, 0.00844282/step, 19.8148 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41551000 1821.8675 10266.9976 6881.4768 93.1968 -67709.0770 -669.2272 0.0000 0.0000 21942.8128 -27371.9528 310.0850 -49314.7656 -27198.0039 310.9821 -205.8287 -183.0071 311582.8317 -8.7731 -7.4769 PRESSURE: 41551500 144.014 6.74697 -1.3493 6.74697 -219.041 -49.3014 -1.3493 -49.3014 -254.715 GPRESSURE: 41551500 223.155 -43.4287 -5.73144 -39.0861 -196.319 -135.183 -54.503 116.424 -282.222 PRESSAVG: 41551500 -29.6548 -46.4397 -35.7006 -46.4397 -38.0527 -2.99503 -35.7006 -2.99503 28.0025 GPRESSAVG: 41551500 -29.0315 -46.9795 -32.878 -46.6296 -38.854 -2.24996 -37.6923 -2.37779 29.7107 TIMING: 41551500 CPU: 5367.48, 0.00838274/step Wall: 5367.48, 0.00838274/step, 19.6727 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41551500 1847.0846 10299.6870 6854.1395 76.5396 -67505.0454 -713.9539 0.0000 0.0000 21785.2973 -27356.2513 307.8590 -49141.5485 -27195.6351 309.5172 -109.9142 -85.1286 311158.7369 -13.2350 -12.7249 PRESSURE: 41552000 -20.6663 -23.3563 -226.426 -23.3563 50.1633 -3.43666 -226.426 -3.43666 94.293 GPRESSURE: 41552000 16.0772 -74.4788 -136.048 -41.1136 71.0273 22.9027 -149.075 -85.4727 107.159 PRESSAVG: 41552000 50.0908 43.6429 59.0302 43.6429 -28.6294 43.7306 59.0302 43.7306 28.3345 GPRESSAVG: 41552000 49.4854 44.2409 56.8263 44.2859 -28.1885 42.6253 59.2604 43.2359 27.0252 TIMING: 41552000 CPU: 5371.69, 0.00841882/step Wall: 5371.69, 0.00841882/step, 19.7562 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41552000 1871.1654 10424.9621 6858.3022 93.0413 -67557.5461 -658.2121 0.0000 0.0000 21920.9586 -27047.3286 309.7761 -48968.2872 -26889.6410 310.8777 41.2633 64.7546 311113.5989 16.5986 16.1074 LDB: ============= START OF LOAD BALANCING ============== 5376.45 LDB: ============== END OF LOAD BALANCING =============== 5376.45 LDB: =============== DONE WITH MIGRATION ================ 5376.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5376.78 LDB: Largest compute 138 load 0.038420 is 13.0% of average load 0.296400 LDB: Average compute 0.010208 is 3.4% of average load 0.296400 LDB: TIME 5376.78 LOAD: AVG 0.2964 MAX 0.32366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5376.79 LOAD: AVG 0.2964 MAX 0.32366 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5376.79 LOAD: AVG 0.2964 MAX 0.31236 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5376.79 LDB: =============== DONE WITH MIGRATION ================ 5376.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41552500 -156.471 -91.0354 201.26 -91.0354 33.5234 6.84668 201.26 6.84668 -310.809 GPRESSURE: 41552500 15.0583 -141.292 216.677 -239.402 -73.8296 -87.9712 247.213 -19.3178 -277.811 PRESSAVG: 41552500 -29.0244 10.7713 29.0786 10.7713 0.222406 -4.48311 29.0786 -4.48311 -42.5972 GPRESSAVG: 41552500 -27.9807 11.1971 28.5728 11.8239 -0.886719 -4.17033 27.646 -4.33912 -42.5452 TIMING: 41552500 CPU: 5375.91, 0.0084336/step Wall: 5375.91, 0.0084336/step, 19.7897 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41552500 1936.1954 10304.1696 6872.7838 76.4459 -67663.6921 -727.6520 0.0000 0.0000 21988.1836 -27213.5658 310.7261 -49201.7494 -27038.9912 310.6488 -144.5857 -112.1941 311014.3879 -23.7997 -23.8042 PRESSURE: 41553000 542.233 -288.568 366.691 -288.568 70.4887 -28.9961 366.691 -28.9961 106.573 GPRESSURE: 41553000 453.039 -389.575 363.062 -432.74 91.8769 -50.4676 589.319 -33.5934 247.95 PRESSAVG: 41553000 8.57491 5.45043 19.0406 5.45043 7.47716 43.8957 19.0406 43.8957 -33.1764 GPRESSAVG: 41553000 7.54042 7.38338 18.5013 4.14122 9.70987 44.3728 19.9271 42.5647 -33.9857 TIMING: 41553000 CPU: 5380.18, 0.00853386/step Wall: 5380.18, 0.00853386/step, 20.0237 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41553000 1898.1740 10371.4459 6824.9815 76.6133 -67822.6295 -420.1703 0.0000 0.0000 21840.7507 -27230.8345 308.6427 -49071.5852 -27077.1779 309.8871 239.7650 264.2886 310580.5578 -5.7081 -5.5785 PRESSURE: 41553500 141.845 -171.47 -289.854 -171.47 -432.053 -132.821 -289.854 -132.821 -580.376 GPRESSURE: 41553500 10.6146 -111.354 -197.35 -29.1885 -290.649 -278.034 -81.605 -117.633 -445.735 PRESSAVG: 41553500 53.5158 -25.0747 -25.1592 -25.0747 -26.5931 51.0154 -25.1592 51.0154 6.12193 GPRESSAVG: 41553500 54.9731 -28.1306 -23.5099 -22.2124 -26.6343 48.938 -25.3795 51.9114 8.07998 TIMING: 41553500 CPU: 5384.45, 0.00854572/step Wall: 5384.45, 0.00854573/step, 20.0504 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41553500 1849.3644 10392.2599 6834.5774 77.5415 -67430.4791 -918.5002 0.0000 0.0000 21851.0592 -27344.1769 308.7884 -49195.2361 -27171.9627 309.5393 -290.1947 -241.9232 311015.4798 11.0149 12.1396 LDB: ============= START OF LOAD BALANCING ============== 5390.15 LDB: ============== END OF LOAD BALANCING =============== 5390.15 LDB: =============== DONE WITH MIGRATION ================ 5390.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5390.5 LDB: Largest compute 952 load 0.039912 is 13.5% of average load 0.296160 LDB: Average compute 0.010206 is 3.4% of average load 0.296160 LDB: TIME 5390.5 LOAD: AVG 0.29616 MAX 0.332929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5390.5 LOAD: AVG 0.29616 MAX 0.332929 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5390.51 LOAD: AVG 0.29616 MAX 0.31235 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5390.51 LDB: =============== DONE WITH MIGRATION ================ 5390.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41554000 990.631 386.453 180.09 386.453 -10.1876 -99.9233 180.09 -99.9233 -41.8802 GPRESSURE: 41554000 867.299 515.058 352.525 363.147 25.9597 -128.706 294.025 -325.223 65.7322 PRESSAVG: 41554000 15.5099 -23.1825 -51.5928 -23.1825 8.98472 10.342 -51.5928 10.342 -18.3411 GPRESSAVG: 41554000 18.1816 -20.2928 -51.6136 -24.4763 8.56706 12.036 -52.1175 9.14572 -19.1278 TIMING: 41554000 CPU: 5388.78, 0.00866609/step Wall: 5388.78, 0.00866609/step, 20.3316 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41554000 1864.1889 10387.0114 6848.0585 80.3027 -67782.7889 -576.8454 0.0000 0.0000 22086.3639 -27093.7090 312.1136 -49180.0729 -26922.9118 310.4571 312.8545 319.6636 310377.2840 2.0512 2.5403 PRESSURE: 41554500 375.543 255.018 178.771 255.018 -518.308 0.00393316 178.771 0.00393316 -703.192 GPRESSURE: 41554500 372.381 157.69 -49.9642 342.406 -498.534 40.2659 267.709 -165.695 -578.275 PRESSAVG: 41554500 46.0439 -95.6535 40.3716 -95.6535 -54.5731 22.1405 40.3716 22.1405 2.25541 GPRESSAVG: 41554500 44.8679 -95.3981 39.4946 -94.1273 -53.9619 21.1946 40.235 22.7649 1.80068 TIMING: 41554500 CPU: 5393.05, 0.00852634/step Wall: 5393.05, 0.00852634/step, 20.0026 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41554500 1802.0302 10373.9727 6830.8702 77.7486 -67465.0897 -625.2240 0.0000 0.0000 22082.6146 -26923.0774 312.0606 -49005.6920 -26750.7263 311.1355 -281.9855 -234.8095 312236.4831 -2.0912 -2.4311 WRITING COORDINATES TO DCD FILE AT STEP 41555000 WRITING COORDINATES TO RESTART FILE AT STEP 41555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41555000 -459.13 -165.453 491.858 -165.453 -469.304 184.431 491.858 184.431 293.564 GPRESSURE: 41555000 -131.494 -31.1668 543.993 -135.906 -463.715 209.777 553.228 278.529 31.0683 PRESSAVG: 41555000 31.9891 -23.2936 25.69 -23.2936 -69.0122 48.927 25.69 48.927 11.637 GPRESSAVG: 41555000 30.9868 -25.1836 27.3699 -22.2063 -68.6253 50.973 23.5032 47.818 10.5815 TIMING: 41555000 CPU: 5397.32, 0.00854621/step Wall: 5397.32, 0.00854621/step, 20.048 hours remaining, 3796.742188 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: 41555000 1790.4050 10382.0240 6905.7003 88.8353 -67751.5447 -552.7962 0.0000 0.0000 21918.7214 -27218.6550 309.7445 -49137.3763 -27049.6244 310.7031 -211.6232 -188.0468 312785.0173 -8.4620 -9.0190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41555000 PRESSURE: 41555500 -41.6596 43.9556 -228.218 43.9556 -51.848 462.763 -228.218 462.763 410.706 GPRESSURE: 41555500 -0.978718 146.734 -280.896 88.9497 72.8019 341.344 -85.0695 532.194 307.852 PRESSAVG: 41555500 58.6281 -13.4316 120.018 -13.4316 -13.1893 61.2858 120.018 61.2858 -1.92158 GPRESSAVG: 41555500 58.1794 -11.4352 119.867 -14.4336 -14.0015 59.711 121.037 63.4299 -0.974961 TIMING: 41555500 CPU: 5401.57, 0.00849997/step Wall: 5401.57, 0.00849997/step, 19.9383 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41555500 1905.9722 10314.2725 6867.2595 77.4157 -67843.4212 -530.3210 0.0000 0.0000 21764.1384 -27444.6838 307.5600 -49208.8223 -27283.2256 309.6248 105.7326 126.5585 312158.5867 14.5058 14.4010 LDB: ============= START OF LOAD BALANCING ============== 5403.81 LDB: ============== END OF LOAD BALANCING =============== 5403.81 LDB: =============== DONE WITH MIGRATION ================ 5403.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5404.15 LDB: Largest compute 952 load 0.038765 is 13.0% of average load 0.298356 LDB: Average compute 0.010210 is 3.4% of average load 0.298356 LDB: TIME 5404.16 LOAD: AVG 0.298356 MAX 0.324283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5404.16 LOAD: AVG 0.298356 MAX 0.324283 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5404.16 LOAD: AVG 0.298356 MAX 0.31443 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5404.16 LDB: =============== DONE WITH MIGRATION ================ 5404.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41556000 291.062 -20.0471 -182.945 -20.0471 -393.173 -9.14356 -182.945 -9.14356 5.72717 GPRESSURE: 41556000 232.925 -64.1166 -193.237 199.132 -236.965 20.0417 4.29803 137.145 -64.1838 PRESSAVG: 41556000 5.80943 -117.728 -29.1677 -117.728 -42.7966 36.6323 -29.1677 36.6323 10.115 GPRESSAVG: 41556000 4.83805 -117.785 -30.5026 -116.797 -42.3032 37.6228 -30.0994 33.7664 10.8061 TIMING: 41556000 CPU: 5405.87, 0.00859505/step Wall: 5405.87, 0.00859505/step, 20.1602 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41556000 1892.5168 10335.4951 6828.6396 77.9934 -67882.1156 -533.9202 0.0000 0.0000 22142.2248 -27139.1661 312.9030 -49281.3909 -26964.7763 310.8177 -32.1280 -22.7413 311347.4008 -8.9574 -8.8863 PRESSURE: 41556500 -166.938 95.4146 21.0009 95.4146 366.244 -25.6047 21.0009 -25.6047 435.551 GPRESSURE: 41556500 -70.2697 119.093 47.1034 87.8503 420.671 -83.9501 -155.549 108.643 430.395 PRESSAVG: 41556500 -93.295 12.2843 46.7244 12.2843 49.307 38.022 46.7244 38.022 11.8028 GPRESSAVG: 41556500 -94.311 12.6098 47.509 13.2939 49.5772 38.5169 45.4623 38.0099 12.6371 TIMING: 41556500 CPU: 5410.11, 0.00848429/step Wall: 5410.11, 0.00848429/step, 19.8992 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41556500 1954.0071 10204.6360 6817.1817 76.4493 -68027.0682 -557.3184 0.0000 0.0000 21971.8880 -27560.2245 310.4958 -49532.1125 -27392.7775 310.1890 211.6187 260.2651 310320.9501 -10.7284 -10.6989 PRESSURE: 41557000 27.2966 -137.044 158.603 -137.044 325.081 538.276 158.603 538.276 254.753 GPRESSURE: 41557000 81.8618 35.3713 42.7525 -82.6988 316.654 498.829 256.383 579.242 284.262 PRESSAVG: 41557000 -55.0581 41.1661 -26.9452 41.1661 18.6624 15.7303 -26.9452 15.7303 3.73621 GPRESSAVG: 41557000 -54.1238 43.3415 -28.6349 39.561 18.7921 15.7848 -27.5241 16.7246 4.51539 TIMING: 41557000 CPU: 5414.37, 0.00852473/step Wall: 5414.37, 0.00852473/step, 19.9929 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41557000 1859.5009 10322.2214 6865.5925 84.4579 -67686.6746 -608.5925 0.0000 0.0000 21892.7183 -27270.7762 309.3771 -49163.4945 -27094.9338 308.7626 202.3769 227.5927 311174.3183 -10.8865 -10.2721 LDB: ============= START OF LOAD BALANCING ============== 5417.47 LDB: ============== END OF LOAD BALANCING =============== 5417.47 LDB: =============== DONE WITH MIGRATION ================ 5417.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5417.8 LDB: Largest compute 131 load 0.038697 is 13.1% of average load 0.295536 LDB: Average compute 0.010178 is 3.4% of average load 0.295536 LDB: TIME 5417.81 LOAD: AVG 0.295536 MAX 0.323733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5417.81 LOAD: AVG 0.295536 MAX 0.323733 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5417.81 LOAD: AVG 0.295536 MAX 0.311668 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5417.81 LDB: =============== DONE WITH MIGRATION ================ 5417.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41557500 324.642 -268.847 336.694 -268.847 -765.277 1.13528 336.694 1.13528 -213.303 GPRESSURE: 41557500 58.7753 -296.119 323.466 -486.459 -559.918 21.9073 205.407 77.6476 -86.9083 PRESSAVG: 41557500 27.2726 -10.4024 -22.2807 -10.4024 -7.55034 26.8756 -22.2807 26.8756 -10.658 GPRESSAVG: 41557500 25.5702 -10.55 -24.255 -9.75231 -5.65935 25.6325 -22.3127 26.793 -10.9509 TIMING: 41557500 CPU: 5418.64, 0.00853251/step Wall: 5418.64, 0.00853251/step, 20.0099 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41557500 1859.9682 10438.3666 6876.8390 81.1269 -67846.0608 -527.2935 0.0000 0.0000 22078.2284 -27038.8252 311.9986 -49117.0536 -26870.6727 311.0319 -217.9795 -196.0170 311432.3500 3.0214 2.9867 PRESSURE: 41558000 -378.34 192.245 27.1328 192.245 -651.366 489.858 27.1328 489.858 -800.01 GPRESSURE: 41558000 -417.926 247.175 35.8822 135.441 -555.884 458.835 22.8513 281.543 -806.386 PRESSAVG: 41558000 49.7729 4.79403 -19.376 4.79403 0.725286 38.7278 -19.376 38.7278 23.6272 GPRESSAVG: 41558000 50.6809 4.18194 -17.6622 3.21368 1.68551 39.1755 -20.2212 38.1277 23.6732 TIMING: 41558000 CPU: 5422.91, 0.00855074/step Wall: 5422.91, 0.00855074/step, 20.0515 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41558000 1893.1618 10281.7373 6886.2549 86.5641 -67840.5116 -616.8013 0.0000 0.0000 21892.7400 -27416.8548 309.3774 -49309.5948 -27256.9639 309.9044 -609.9053 -593.3984 311283.8351 24.7085 25.3465 PRESSURE: 41558500 -682.015 -186.611 -181.116 -186.611 -598.724 -74.2466 -181.116 -74.2466 -334.791 GPRESSURE: 41558500 -722.455 -75.2371 -54.0119 -205.764 -618.22 -66.8135 -252.024 -149.558 -231.246 PRESSAVG: 41558500 14.4815 41.4825 -19.9821 41.4825 -53.6527 27.9331 -19.9821 27.9331 11.6076 GPRESSAVG: 41558500 14.4795 40.0164 -19.5767 42.7172 -53.8396 30.7257 -18.897 28.2057 12.8723 TIMING: 41558500 CPU: 5427.17, 0.00851269/step Wall: 5427.17, 0.00851269/step, 19.9611 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41558500 1865.1829 10318.7986 6879.9775 79.7479 -67408.7845 -819.7641 0.0000 0.0000 21664.9257 -27419.9161 306.1580 -49084.8418 -27254.7411 308.3086 -538.5101 -523.9736 311633.5849 -9.1879 -8.8293 LDB: ============= START OF LOAD BALANCING ============== 5431.13 LDB: ============== END OF LOAD BALANCING =============== 5431.13 LDB: =============== DONE WITH MIGRATION ================ 5431.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5431.49 LDB: Largest compute 754 load 0.037643 is 12.6% of average load 0.299944 LDB: Average compute 0.010196 is 3.4% of average load 0.299944 LDB: TIME 5431.49 LOAD: AVG 0.299944 MAX 0.327548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5431.49 LOAD: AVG 0.299944 MAX 0.327548 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5431.5 LOAD: AVG 0.299944 MAX 0.316325 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5431.5 LDB: =============== DONE WITH MIGRATION ================ 5431.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41559000 407.049 -12.3149 -270.49 -12.3149 162.804 2.62281 -270.49 2.62281 -122.911 GPRESSURE: 41559000 394.785 -203.889 -252.059 -39.6612 214.239 164.366 -335.611 -143.605 -143.667 PRESSAVG: 41559000 53.0934 39.7867 0.426339 39.7867 50.0322 23.3001 0.426339 23.3001 -9.03341 GPRESSAVG: 41559000 52.1232 42.3637 0.217068 40.6128 51.8826 23.9809 2.5046 23.8502 -10.0371 TIMING: 41559000 CPU: 5431.48, 0.00862114/step Wall: 5431.48, 0.00862114/step, 20.2142 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41559000 1869.9484 10439.3038 6848.7808 93.1763 -68000.9822 -483.6573 0.0000 0.0000 22171.1111 -27062.3190 313.3112 -49233.4301 -26889.2069 310.5990 148.9808 155.1189 309877.3867 31.3640 31.3229 PRESSURE: 41559500 -74.1245 133.532 -379.35 133.532 297.814 -260.873 -379.35 -260.873 -232.043 GPRESSURE: 41559500 -28.1153 84.1032 -341.751 20.5633 295.038 -397.657 -316.682 -344.9 -216.313 PRESSAVG: 41559500 20.5118 1.11374 -43.2485 1.11374 -49.3379 -7.49974 -43.2485 -7.49974 22.9209 GPRESSAVG: 41559500 21.5386 -1.33113 -41.8759 -0.142944 -50.2287 -7.05596 -44.1208 -7.09977 24.6755 TIMING: 41559500 CPU: 5435.75, 0.00854477/step Wall: 5435.75, 0.00854477/step, 20.0339 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41559500 1880.4874 10519.8472 6872.2509 79.6611 -67809.1802 -669.0516 0.0000 0.0000 22095.2517 -27030.7336 312.2392 -49125.9853 -26858.9377 312.0461 -2.7846 16.8700 310321.0578 -1.9684 -1.3382 WRITING COORDINATES TO DCD FILE AT STEP 41560000 WRITING COORDINATES TO RESTART FILE AT STEP 41560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41560000 -62.3341 146.254 -3.47228 146.254 219.095 -235.264 -3.47228 -235.264 -312.919 GPRESSURE: 41560000 -192.524 186.472 55.9919 -19.2784 368.18 -185.688 -115.437 -210.945 -227.758 PRESSAVG: 41560000 -0.917173 19.0441 -21.5967 19.0441 21.3466 -67.5718 -21.5967 -67.5718 4.26994 GPRESSAVG: 41560000 -2.32644 20.7916 -21.7699 18.9239 22.2276 -67.5834 -22.9851 -64.6771 4.96385 TIMING: 41560000 CPU: 5440.01, 0.00852553/step Wall: 5440.01, 0.00852552/step, 19.9876 hours remaining, 3796.742188 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: 41560000 1860.5532 10341.9834 6878.1223 66.3218 -67900.5570 -612.2756 0.0000 0.0000 21870.3073 -27495.5445 309.0604 -49365.8518 -27323.8685 311.2757 -52.0529 -17.3675 310303.1496 8.2331 8.2883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41560000 LDB: ============= START OF LOAD BALANCING ============== 5444.83 LDB: ============== END OF LOAD BALANCING =============== 5444.83 LDB: =============== DONE WITH MIGRATION ================ 5444.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5445.17 LDB: Largest compute 2951 load 0.039950 is 13.5% of average load 0.296303 LDB: Average compute 0.010210 is 3.4% of average load 0.296303 LDB: TIME 5445.18 LOAD: AVG 0.296303 MAX 0.321686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5445.18 LOAD: AVG 0.296303 MAX 0.321686 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5445.18 LOAD: AVG 0.296303 MAX 0.312293 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5445.18 LDB: =============== DONE WITH MIGRATION ================ 5445.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41560500 -319.519 230.572 -73.4937 230.572 570.43 290.537 -73.4937 290.537 349.651 GPRESSURE: 41560500 -326.508 390.161 -22.6202 130.782 666.531 212.855 -24.0352 417.604 360.788 PRESSAVG: 41560500 -21.1833 17.8331 -1.1052 17.8331 26.0823 -11.2854 -1.1052 -11.2854 -11.0703 GPRESSAVG: 41560500 -20.9088 16.003 -1.14197 17.7546 25.8131 -10.305 -1.91899 -11.9064 -10.0624 TIMING: 41560500 CPU: 5444.3, 0.00856557/step Wall: 5444.3, 0.00856558/step, 20.0803 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41560500 1878.8566 10382.4247 6828.5362 82.4263 -67523.1978 -770.6651 0.0000 0.0000 21849.6439 -27271.9752 308.7684 -49121.6191 -27101.2919 308.5753 200.1876 233.6037 311671.2393 -2.0571 -1.7193 PRESSURE: 41561000 -492.816 132.316 396.56 132.316 -186.63 167.203 396.56 167.203 -18.6206 GPRESSURE: 41561000 -442.731 78.8565 380.482 -82.5074 -9.80847 114.509 315.685 182.074 -199.907 PRESSAVG: 41561000 35.9456 -66.5242 -30.6047 -66.5242 -23.8822 37.2032 -30.6047 37.2032 -11.3009 GPRESSAVG: 41561000 36.3555 -66.7854 -33.7303 -65.9298 -22.5744 36.7228 -31.7836 38.0862 -12.5362 TIMING: 41561000 CPU: 5448.57, 0.0085364/step Wall: 5448.57, 0.0085364/step, 20.0107 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41561000 1922.0493 10319.4561 6873.6588 73.7234 -67870.0595 -557.2770 0.0000 0.0000 21854.6991 -27383.7498 308.8398 -49238.4489 -27209.0666 310.1466 -232.6888 -217.4822 311145.8273 0.2542 0.4149 PRESSURE: 41561500 -18.96 -206.219 -58.7586 -206.219 41.1428 190.113 -58.7586 190.113 258.006 GPRESSURE: 41561500 -101.246 -233.196 -142.792 -111.124 142.122 137.452 -211.392 85.0739 338.663 PRESSAVG: 41561500 52.9675 -49.4032 -7.88275 -49.4032 -42.0513 5.03414 -7.88275 5.03414 -7.36058 GPRESSAVG: 41561500 53.1248 -51.771 -8.82519 -48.6644 -43.1452 4.50239 -7.24407 4.89003 -6.92916 TIMING: 41561500 CPU: 5452.8, 0.00846007/step Wall: 5452.8, 0.00846007/step, 19.8306 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41561500 1910.7762 10361.3800 6834.4075 75.3118 -68166.7098 -390.1232 0.0000 0.0000 21858.5955 -27516.3620 308.8949 -49374.9575 -27346.8480 309.8304 93.3962 126.5130 312116.9872 1.1852 1.0168 LDB: ============= START OF LOAD BALANCING ============== 5458.45 LDB: ============== END OF LOAD BALANCING =============== 5458.45 LDB: =============== DONE WITH MIGRATION ================ 5458.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5458.8 LDB: Largest compute 952 load 0.038794 is 12.9% of average load 0.300433 LDB: Average compute 0.010206 is 3.4% of average load 0.300433 LDB: TIME 5458.8 LOAD: AVG 0.300433 MAX 0.330044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5458.8 LOAD: AVG 0.300433 MAX 0.330044 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5458.81 LOAD: AVG 0.300433 MAX 0.316787 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5458.81 LDB: =============== DONE WITH MIGRATION ================ 5458.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41562000 -429.941 65.9546 261.608 65.9546 -748.78 -106.939 261.608 -106.939 -420.546 GPRESSURE: 41562000 -424.66 191.775 377.081 -116.909 -802.145 -4.49862 196.111 -71.3869 -308.737 PRESSAVG: 41562000 52.2486 -93.9777 3.34168 -93.9777 -100.834 17.9783 3.34168 17.9783 24.3662 GPRESSAVG: 41562000 53.3972 -92.2905 1.39684 -95.6011 -99.7008 21.3303 5.24779 20.4144 23.6186 TIMING: 41562000 CPU: 5457.08, 0.00857733/step Wall: 5457.08, 0.00857733/step, 20.1043 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41562000 1884.3910 10267.7775 6837.1268 83.2624 -67503.1126 -720.6305 0.0000 0.0000 21959.4086 -27191.7767 310.3195 -49151.1853 -27020.3864 311.0553 -533.0889 -511.8472 311108.4543 -8.0732 -7.5617 PRESSURE: 41562500 -348.647 160.44 -111.111 160.44 228.366 44.9405 -111.111 44.9405 160.642 GPRESSURE: 41562500 -255.896 68.0928 -98.5686 90.1987 302.905 70.8963 -90.9908 -60.2223 62.1267 PRESSAVG: 41562500 52.0008 -21.6709 19.2153 -21.6709 -17.3276 36.0857 19.2153 36.0857 -19.1713 GPRESSAVG: 41562500 51.8652 -22.2222 21.1169 -20.739 -16.8141 33.6474 19.3506 34.2889 -19.6035 TIMING: 41562500 CPU: 5461.37, 0.00856142/step Wall: 5461.37, 0.00856142/step, 20.0658 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41562500 1869.3773 10257.3469 6803.9168 82.9912 -67737.6438 -550.7112 0.0000 0.0000 22036.2558 -27238.4670 311.4055 -49274.7227 -27062.2832 310.5600 13.4538 36.3787 311417.3210 5.1673 5.1492 PRESSURE: 41563000 -26.6895 -524.468 238.118 -524.468 155.826 410.244 238.118 410.244 -302.991 GPRESSURE: 41563000 22.7769 -531.552 233.864 -356.349 88.0941 154.193 153.536 349.972 -268.355 PRESSAVG: 41563000 -14.9703 63.8528 43.2175 63.8528 -5.87573 9.41219 43.2175 9.41219 23.8743 GPRESSAVG: 41563000 -14.5591 63.746 44.2446 64.9891 -7.06404 10.5855 43.2781 8.80499 22.8242 TIMING: 41563000 CPU: 5465.63, 0.00852682/step Wall: 5465.63, 0.00852682/step, 19.9836 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41563000 1882.4186 10333.0759 6827.2872 70.9695 -67848.6362 -492.6391 0.0000 0.0000 22080.0368 -27147.4872 312.0241 -49227.5240 -26971.6568 309.4859 -57.9516 -52.4947 310424.5002 1.0094 0.4004 PRESSURE: 41563500 -497.343 139.231 -414.224 139.231 -692.591 7.06802 -414.224 7.06802 443.12 GPRESSURE: 41563500 -401.058 222.159 -331.257 93.4584 -612.661 -3.76086 -287.927 117.931 340.901 PRESSAVG: 41563500 -1.1733 9.52739 -8.14418 9.52739 35.324 -5.452 -8.14418 -5.452 13.1275 GPRESSAVG: 41563500 -2.66981 8.72424 -7.63613 10.7789 36.5782 -6.91125 -8.71748 -5.00323 13.1667 TIMING: 41563500 CPU: 5469.87, 0.00848143/step Wall: 5469.87, 0.00848143/step, 19.876 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41563500 1936.8545 10326.3865 6855.7976 78.8527 -67561.6040 -729.2681 0.0000 0.0000 21940.6368 -27152.3440 310.0542 -49092.9808 -26981.2950 310.9639 -248.9381 -224.2727 311069.4409 15.7594 15.6917 LDB: ============= START OF LOAD BALANCING ============== 5472.11 LDB: ============== END OF LOAD BALANCING =============== 5472.11 LDB: =============== DONE WITH MIGRATION ================ 5472.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5472.46 LDB: Largest compute 754 load 0.040522 is 13.4% of average load 0.302208 LDB: Average compute 0.010201 is 3.4% of average load 0.302208 LDB: TIME 5472.47 LOAD: AVG 0.302208 MAX 0.330003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5472.47 LOAD: AVG 0.302208 MAX 0.330003 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5472.47 LOAD: AVG 0.302208 MAX 0.318731 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5472.47 LDB: =============== DONE WITH MIGRATION ================ 5472.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 41564000 395.057 95.1787 111.765 95.1787 -306.156 -377.267 111.765 -377.267 295.781 GPRESSURE: 41564000 503.132 263.896 131.096 146.957 -323.51 -371.42 37.921 -388.504 233.963 PRESSAVG: 41564000 -28.5193 79.4887 -23.1379 79.4887 1.34008 -69.2379 -23.1379 -69.2379 -23.0746 GPRESSAVG: 41564000 -29.4998 80.588 -25.3346 76.7486 1.26108 -67.317 -23.5312 -68.0531 -22.7787 TIMING: 41564000 CPU: 5474.14, 0.00854298/step Wall: 5474.14, 0.00854298/step, 20.0191 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41564000 1845.5085 10315.5627 6791.2586 76.2080 -67554.1176 -587.1345 0.0000 0.0000 21931.9706 -27180.7437 309.9318 -49112.7143 -27000.7702 310.5275 128.2273 137.8615 312648.0246 -16.7513 -17.0058 PRESSURE: 41564500 -265.313 -76.3239 -150.628 -76.3239 -64.7217 -221.595 -150.628 -221.595 -103.733 GPRESSURE: 41564500 -134.638 -128.186 -184.243 -92.2582 -145.708 -157.935 -11.7788 -72.6182 -127.245 PRESSAVG: 41564500 -15.2873 20.9062 47.1646 20.9062 60.8371 -33.7032 47.1646 -33.7032 -1.77781 GPRESSAVG: 41564500 -14.9854 19.6807 48.9807 21.2536 60.3925 -34.6064 47.7159 -33.025 -1.62997 TIMING: 41564500 CPU: 5478.36, 0.00842885/step Wall: 5478.36, 0.00842886/step, 19.7504 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41564500 1821.5471 10258.4573 6847.5511 88.6071 -67595.8026 -651.9737 0.0000 0.0000 22029.8105 -27201.8032 311.3144 -49231.6137 -27024.4733 310.8462 -144.5891 -135.8640 311031.8079 14.5907 14.5924 WRITING COORDINATES TO DCD FILE AT STEP 41565000 WRITING COORDINATES TO RESTART FILE AT STEP 41565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41565000 -212.206 -300.77 373.024 -300.77 62.4298 1.43055 373.024 1.43055 765.435 GPRESSURE: 41565000 -88.0424 -434.543 342.024 -108.326 91.0425 -194.211 363.283 -83.88 688.435 PRESSAVG: 41565000 -65.5278 27.9189 -19.1473 27.9189 -16.0987 -2.8589 -19.1473 -2.8589 7.65291 GPRESSAVG: 41565000 -65.4624 24.2915 -18.4212 28.6551 -15.1467 -3.4781 -18.6788 -0.735402 7.12318 TIMING: 41565000 CPU: 5482.68, 0.00865856/step Wall: 5482.68, 0.00865856/step, 20.2875 hours remaining, 3796.742188 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: 41565000 1898.8086 10333.4358 6833.6536 77.8084 -67815.4080 -497.0725 0.0000 0.0000 22203.8220 -26964.9521 313.7734 -49168.7741 -26786.7897 311.0668 205.2195 230.4784 311703.0693 -24.6579 -24.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41565000 LDB: ============= START OF LOAD BALANCING ============== 5485.76 LDB: ============== END OF LOAD BALANCING =============== 5485.76 LDB: =============== DONE WITH MIGRATION ================ 5485.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5486.1 LDB: Largest compute 952 load 0.039255 is 13.3% of average load 0.296057 LDB: Average compute 0.010169 is 3.4% of average load 0.296057 LDB: TIME 5486.1 LOAD: AVG 0.296057 MAX 0.318812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5486.1 LOAD: AVG 0.296057 MAX 0.318812 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5486.1 LOAD: AVG 0.296057 MAX 0.311929 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5486.11 LDB: =============== DONE WITH MIGRATION ================ 5486.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41565500 42.749 108.596 -244.915 108.596 -326.95 74.316 -244.915 74.316 363.216 GPRESSURE: 41565500 162.578 98.9159 -81.0124 280.009 -243.24 243.67 -291.512 168.151 247.981 PRESSAVG: 41565500 31.1856 34.4127 34.5267 34.4127 8.07511 -24.1657 34.5267 -24.1657 20.14 GPRESSAVG: 41565500 31.176 33.2354 33.7191 34.9306 8.33567 -23.6275 35.682 -25.8987 18.0495 TIMING: 41565500 CPU: 5486.94, 0.00851527/step Wall: 5486.94, 0.00851527/step, 19.9506 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41565500 1843.1442 10428.1523 6887.9381 75.8928 -67740.6914 -656.4962 0.0000 0.0000 21785.6852 -27376.3749 307.8645 -49162.0601 -27212.7833 309.6177 26.3383 55.7726 312125.8624 19.8002 19.1870 PRESSURE: 41566000 160.118 -236.927 330.645 -236.927 43.9106 249.778 330.645 249.778 -388.94 GPRESSURE: 41566000 299.583 -201.342 342.376 -79.8123 -56.6417 283.835 310.024 198.78 -383.523 PRESSAVG: 41566000 44.0717 -1.66865 50.3914 -1.66865 -68.2327 -55.9748 50.3914 -55.9748 6.51064 GPRESSAVG: 41566000 42.2668 -4.39868 49.8813 -2.69486 -67.3715 -54.1893 49.9494 -57.6251 6.31322 TIMING: 41566000 CPU: 5491.18, 0.00847306/step Wall: 5491.18, 0.00847306/step, 19.8505 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41566000 1940.8426 10406.5766 6864.5563 92.1723 -67633.0956 -720.9559 0.0000 0.0000 22007.5891 -27042.3146 311.0004 -49049.9037 -26872.4369 310.5060 -61.6370 -46.8607 311253.8259 -5.8835 -6.2638 PRESSURE: 41566500 -105.776 78.0323 26.2543 78.0323 409.936 -104.053 26.2543 -104.053 513.027 GPRESSURE: 41566500 -0.395047 76.6345 -31.0244 -28.8938 226.099 -169.334 23.9436 185.162 534.081 PRESSAVG: 41566500 -1.38724 -6.74601 24.7543 -6.74601 -5.62182 45.4557 24.7543 45.4557 34.9079 GPRESSAVG: 41566500 0.0904636 -6.41065 25.4649 -6.76246 -4.39378 44.9241 25.1739 46.8567 33.8343 TIMING: 41566500 CPU: 5495.43, 0.00850406/step Wall: 5495.43, 0.00850406/step, 19.9219 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41566500 1921.1240 10438.3920 6822.1813 78.7072 -67816.2600 -341.2065 0.0000 0.0000 22145.9153 -26751.1467 312.9551 -48897.0620 -26582.0916 312.4824 272.3957 253.2616 312190.8359 9.2996 9.8437 LDB: ============= START OF LOAD BALANCING ============== 5499.39 LDB: ============== END OF LOAD BALANCING =============== 5499.39 LDB: =============== DONE WITH MIGRATION ================ 5499.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5499.74 LDB: Largest compute 2950 load 0.040240 is 13.2% of average load 0.305815 LDB: Average compute 0.010216 is 3.3% of average load 0.305815 LDB: TIME 5499.75 LOAD: AVG 0.305815 MAX 0.335499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5499.75 LOAD: AVG 0.305815 MAX 0.335499 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5499.75 LOAD: AVG 0.305815 MAX 0.322515 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5499.76 LDB: =============== DONE WITH MIGRATION ================ 5499.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41567000 -637.712 67.8493 231.319 67.8493 -159.777 -216.318 231.319 -216.318 -572.485 GPRESSURE: 41567000 -593.926 -49.9942 182.866 170.179 -90.0088 -264.559 386.821 -267.019 -625.91 PRESSAVG: 41567000 0.763745 39.4021 9.67854 39.4021 21.5527 47.2505 9.67854 47.2505 13.0448 GPRESSAVG: 41567000 0.54505 38.9396 10.2277 40.4935 23.6111 46.9025 9.13209 47.2693 12.4018 TIMING: 41567000 CPU: 5499.73, 0.00860223/step Wall: 5499.73, 0.00860223/step, 20.1507 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41567000 1878.2658 10251.2749 6829.5388 96.3602 -67734.0700 -488.0507 0.0000 0.0000 21909.6407 -27257.0404 309.6162 -49166.6811 -27080.6592 311.8773 -456.6578 -436.6146 311379.2725 11.7871 12.1860 PRESSURE: 41567500 -19.0195 75.347 -386.93 75.347 -33.6298 357.135 -386.93 357.135 138.671 GPRESSURE: 41567500 -30.2011 118.719 -236.487 298.478 -2.1772 513.282 -499.782 199.203 148.841 PRESSAVG: 41567500 -20.6313 36.3276 -7.68839 36.3276 6.85037 0.439733 -7.68839 0.439733 -11.1671 GPRESSAVG: 41567500 -20.8066 36.1354 -6.9057 35.9536 4.71234 1.20338 -9.00119 -0.0466818 -11.5785 TIMING: 41567500 CPU: 5503.99, 0.00850861/step Wall: 5503.99, 0.00850861/step, 19.9302 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41567500 1877.7246 10324.7735 6866.5385 82.2356 -67804.7537 -620.6321 0.0000 0.0000 21915.6505 -27358.4631 309.7011 -49274.1136 -27188.9399 309.8622 28.6740 38.8209 312004.4866 -8.3160 -9.2243 PRESSURE: 41568000 -267.395 -111.477 272.307 -111.477 39.5934 -518.044 272.307 -518.044 291.504 GPRESSURE: 41568000 -227.279 -112.863 268.268 -28.4093 0.0562829 -386.665 556.306 -555.957 334.123 PRESSAVG: 41568000 -61.5239 11.2413 43.7707 11.2413 54.7631 -87.9709 43.7707 -87.9709 15.3134 GPRESSAVG: 41568000 -60.5863 12.7239 42.8653 10.0404 56.0215 -88.08 42.4529 -89.2211 14.3906 TIMING: 41568000 CPU: 5508.28, 0.00858454/step Wall: 5508.28, 0.00858454/step, 20.1069 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41568000 1842.2695 10339.7189 6833.1277 82.8925 -67865.4590 -498.6098 0.0000 0.0000 22012.6729 -27253.3872 311.0722 -49266.0601 -27078.9559 309.4563 21.2342 35.6334 312903.4622 2.8509 3.2753 LDB: ============= START OF LOAD BALANCING ============== 5513.1 LDB: ============== END OF LOAD BALANCING =============== 5513.1 LDB: =============== DONE WITH MIGRATION ================ 5513.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5513.46 LDB: Largest compute 754 load 0.042674 is 14.2% of average load 0.300140 LDB: Average compute 0.010158 is 3.4% of average load 0.300140 LDB: TIME 5513.46 LOAD: AVG 0.30014 MAX 0.331997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5513.46 LOAD: AVG 0.30014 MAX 0.331997 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5513.47 LOAD: AVG 0.30014 MAX 0.316286 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5513.47 LDB: =============== DONE WITH MIGRATION ================ 5513.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41568500 150.283 13.9504 138.831 13.9504 58.8467 58.8575 138.831 58.8575 -338.502 GPRESSURE: 41568500 143.374 -234.284 124.598 123.605 67.013 -73.7347 59.9345 -77.8663 -303.61 PRESSAVG: 41568500 -23.7345 98.1591 -36.8346 98.1591 74.6779 4.8163 -36.8346 4.8163 -37.7698 GPRESSAVG: 41568500 -23.2973 97.2908 -34.9678 98.3791 73.0838 6.66361 -39.6042 5.02812 -37.348 TIMING: 41568500 CPU: 5512.59, 0.00862853/step Wall: 5512.59, 0.00862853/step, 20.2087 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41568500 1918.6866 10441.3440 6786.9987 87.6012 -67862.7540 -500.2497 0.0000 0.0000 21995.8033 -27132.5699 310.8338 -49128.3732 -26959.2022 310.5379 -43.1240 -31.0745 311074.7428 4.3912 4.1462 PRESSURE: 41569000 -502.611 355.69 262.152 355.69 -1005.73 -109.621 262.152 -109.621 -543.591 GPRESSURE: 41569000 -624.109 175.873 354.225 234.263 -857.58 -90.0088 55.9563 -138.494 -570.26 PRESSAVG: 41569000 -40.6195 23.44 -13.439 23.44 85.9734 13.1049 -13.439 13.1049 3.58909 GPRESSAVG: 41569000 -39.7076 26.1759 -12.2947 22.221 86.6298 14.0884 -11.3499 14.8012 4.58729 TIMING: 41569000 CPU: 5516.93, 0.00868331/step Wall: 5516.93, 0.00868331/step, 20.3358 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41569000 1807.4391 10356.8554 6822.8428 87.8091 -67617.6560 -899.1035 0.0000 0.0000 21836.0280 -27605.7850 308.5759 -49441.8130 -27431.6131 310.0300 -683.9787 -683.9832 311797.9406 16.3143 17.1699 PRESSURE: 41569500 -233.711 -177.639 40.0253 -177.639 -290.485 48.8782 40.0253 48.8782 -430.545 GPRESSURE: 41569500 -133.877 -61.4004 -12.7781 -208.503 -372.368 81.1038 -78.2138 -19.4514 -390.418 PRESSAVG: 41569500 -93.3188 28.4837 4.11402 28.4837 85.5327 -0.313812 4.11402 -0.313812 19.7355 GPRESSAVG: 41569500 -91.096 27.8658 3.96742 29.3429 86.3294 -2.07531 3.71908 -0.183815 20.0985 TIMING: 41569500 CPU: 5521.26, 0.00864596/step Wall: 5521.26, 0.00864596/step, 20.2472 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41569500 1860.7070 10410.9197 6826.2399 95.0431 -68026.0177 -522.9336 0.0000 0.0000 21579.3745 -27776.6672 304.9490 -49356.0417 -27609.2689 308.4819 -318.2468 -298.8877 311855.4414 3.9831 5.1106 LDB: ============= START OF LOAD BALANCING ============== 5526.89 LDB: ============== END OF LOAD BALANCING =============== 5526.89 LDB: =============== DONE WITH MIGRATION ================ 5526.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5527.25 LDB: Largest compute 754 load 0.041294 is 13.5% of average load 0.305889 LDB: Average compute 0.010237 is 3.3% of average load 0.305889 LDB: TIME 5527.26 LOAD: AVG 0.305889 MAX 0.336329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5527.26 LOAD: AVG 0.305889 MAX 0.336329 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5527.26 LOAD: AVG 0.305889 MAX 0.322508 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5527.26 LDB: =============== DONE WITH MIGRATION ================ 5527.27 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41570000 WRITING COORDINATES TO RESTART FILE AT STEP 41570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41570000 -824.934 -31.3376 94.8236 -31.3376 157.816 265.179 94.8236 265.179 72.2131 GPRESSURE: 41570000 -618.563 -217.713 233.678 149.151 83.3268 176.713 333.562 189.986 68.032 PRESSAVG: 41570000 -64.6626 42.0692 69.4174 42.0692 53.3483 -22.887 69.4174 -22.887 -1.1845 GPRESSAVG: 41570000 -62.097 42.2115 68.8381 42.8696 54.0091 -22.0319 70.7476 -23.5408 -0.819192 TIMING: 41570000 CPU: 5525.55, 0.00859195/step Wall: 5525.55, 0.00859195/step, 20.1195 hours remaining, 3796.742188 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: 41570000 1877.2819 10381.9239 6850.8261 72.7846 -67874.8930 -606.5818 0.0000 0.0000 21747.8362 -27550.8220 307.3297 -49298.6583 -27369.9065 308.2624 -198.3017 -155.7346 310290.9326 -4.1663 -2.9690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41570000 PRESSURE: 41570500 -233.275 271.706 -169.543 271.706 -49.179 -147.504 -169.543 -147.504 479.864 GPRESSURE: 41570500 -164.431 253.174 -342.93 103.331 148.991 -150.46 -339.692 65.8063 246.986 PRESSAVG: 41570500 -3.1592 37.1898 33.3948 37.1898 48.925 -30.9565 33.3948 -30.9565 2.26449 GPRESSAVG: 41570500 -3.76832 34.2738 34.5931 38.5148 49.8033 -31.1055 31.7506 -31.5695 1.45131 TIMING: 41570500 CPU: 5529.81, 0.00850352/step Wall: 5529.81, 0.00850352/step, 19.9112 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41570500 1872.7727 10427.2520 6814.9912 72.5781 -67910.6224 -542.0791 0.0000 0.0000 21886.9849 -27378.1225 309.2960 -49265.1075 -27208.0265 310.3623 65.8032 77.1821 310182.7318 16.0101 15.8288 PRESSURE: 41571000 -4.26032 410.969 395.023 410.969 -422.625 157.626 395.023 157.626 -176.924 GPRESSURE: 41571000 -25.771 379.994 238.831 275.313 -220.233 113.998 323.877 333.134 -290.779 PRESSAVG: 41571000 -37.5551 49.5668 12.7606 49.5668 -16.6818 1.98262 12.7606 1.98262 3.49977 GPRESSAVG: 41571000 -37.1685 53.1309 12.4873 48.7332 -17.6461 2.57919 12.5053 3.35899 4.51828 TIMING: 41571000 CPU: 5534.07, 0.00852771/step Wall: 5534.07, 0.00852771/step, 19.9667 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41571000 1908.4446 10271.6778 6875.7081 78.1464 -68000.5248 -518.6336 0.0000 0.0000 22055.0069 -27330.1746 311.6704 -49385.1815 -27148.7546 309.7093 -201.2696 -178.9276 310602.5509 -16.9124 -16.7654 PRESSURE: 41571500 -148.826 -192.416 -24.6664 -192.416 567.949 167.252 -24.6664 167.252 -37.9699 GPRESSURE: 41571500 -247.295 -243.826 -13.5417 -128.308 547.432 215.933 -23.6927 18.346 71.362 PRESSAVG: 41571500 -70.6888 5.92571 -11.0264 5.92571 38.1378 -17.0518 -11.0264 -17.0518 6.3971 GPRESSAVG: 41571500 -70.3138 3.77876 -10.2881 5.70096 39.2227 -14.1495 -11.139 -17.2518 7.25693 TIMING: 41571500 CPU: 5538.38, 0.00862991/step Wall: 5538.38, 0.00862991/step, 20.2048 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41571500 1907.6084 10317.0452 6770.2349 67.6033 -67804.7855 -565.5851 0.0000 0.0000 21838.3529 -27469.5260 308.6088 -49307.8789 -27296.3746 309.9625 127.0512 123.8330 311753.6978 -8.7180 -7.9447 LDB: ============= START OF LOAD BALANCING ============== 5540.62 LDB: ============== END OF LOAD BALANCING =============== 5540.62 LDB: =============== DONE WITH MIGRATION ================ 5540.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5540.97 LDB: Largest compute 952 load 0.040525 is 13.6% of average load 0.298939 LDB: Average compute 0.010195 is 3.4% of average load 0.298939 LDB: TIME 5540.97 LOAD: AVG 0.298939 MAX 0.330877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5540.97 LOAD: AVG 0.298939 MAX 0.330877 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5540.98 LOAD: AVG 0.298939 MAX 0.315267 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5540.98 LDB: =============== DONE WITH MIGRATION ================ 5540.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41572000 -441.452 19.3617 65.6824 19.3617 -947.175 342.139 65.6824 342.139 798.515 GPRESSURE: 41572000 -387.764 -18.8367 27.7099 -5.16645 -770.099 392.938 69.6697 275.269 685.957 PRESSAVG: 41572000 5.16997 5.88569 -20.9867 5.88569 59.0551 -21.5217 -20.9867 -21.5217 -3.6563 GPRESSAVG: 41572000 6.70629 5.92796 -20.605 5.79464 58.5784 -21.7372 -20.2129 -20.9498 -5.95587 TIMING: 41572000 CPU: 5542.65, 0.00854111/step Wall: 5542.65, 0.00854111/step, 19.9957 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41572000 1802.0542 10333.4559 6830.5119 84.9914 -67814.1149 -831.2773 0.0000 0.0000 21973.6959 -27620.6828 310.5214 -49594.3787 -27452.9220 309.3376 -196.7040 -157.3022 311637.6270 20.1896 19.7763 PRESSURE: 41572500 23.4881 -111.677 -173.457 -111.677 -116.825 52.4659 -173.457 52.4659 579.823 GPRESSURE: 41572500 66.8435 -92.1779 -140.883 -88.7011 -135.599 -50.4336 -68.5302 173.971 594.561 PRESSAVG: 41572500 14.5445 10.3634 -25.4233 10.3634 -3.4044 -18.6085 -25.4233 -18.6085 31.0166 GPRESSAVG: 41572500 13.2523 8.55628 -26.0234 12.3715 -4.34311 -17.7771 -24.9483 -21.2419 30.8558 TIMING: 41572500 CPU: 5546.94, 0.00856666/step Wall: 5546.94, 0.00856666/step, 20.0543 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41572500 1806.4217 10220.5657 6824.1496 79.2817 -67683.9893 -607.6031 0.0000 0.0000 21937.6627 -27423.5111 310.0122 -49361.1737 -27253.0562 308.8895 162.1618 175.2683 311980.5533 14.0523 13.2550 PRESSURE: 41573000 -40.483 -85.4185 -325.961 -85.4185 -319.359 38.2858 -325.961 38.2858 -495.444 GPRESSURE: 41573000 -187.569 -270.683 -276.319 -151.627 -148.577 -56.6239 -324.93 296.286 -555.785 PRESSAVG: 41573000 35.7325 49.4818 22.5786 49.4818 -59.9966 -0.498669 22.5786 -0.498669 14.9735 GPRESSAVG: 41573000 35.969 49.8638 21.926 49.2965 -60.3653 -3.34513 23.386 2.94737 14.5048 TIMING: 41573000 CPU: 5551.2, 0.00852721/step Wall: 5551.2, 0.00852721/step, 19.9608 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41573000 1868.2479 10306.5831 6836.1209 79.6308 -67588.3843 -694.3356 0.0000 0.0000 21918.8468 -27273.2904 309.7463 -49192.1372 -27098.7898 309.1452 -285.0952 -297.3102 311832.5458 -3.0969 -3.2972 LDB: ============= START OF LOAD BALANCING ============== 5554.28 LDB: ============== END OF LOAD BALANCING =============== 5554.28 LDB: =============== DONE WITH MIGRATION ================ 5554.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5554.62 LDB: Largest compute 952 load 0.041433 is 14.0% of average load 0.295611 LDB: Average compute 0.010184 is 3.4% of average load 0.295611 LDB: TIME 5554.62 LOAD: AVG 0.295611 MAX 0.325383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5554.62 LOAD: AVG 0.295611 MAX 0.325383 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5554.63 LOAD: AVG 0.295611 MAX 0.31124 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5554.63 LDB: =============== DONE WITH MIGRATION ================ 5554.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41573500 176.427 103.391 -2.43264 103.391 -382.959 212.635 -2.43264 212.635 -29.0241 GPRESSURE: 41573500 97.4882 119.038 107.217 35.4064 -298.995 335.486 -45.7576 265.794 55.3912 PRESSAVG: 41573500 21.8446 16.5388 32.416 16.5388 1.16113 -45.6328 32.416 -45.6328 6.05435 GPRESSAVG: 41573500 23.1361 17.0488 30.1429 15.5121 0.9111 -44.8783 32.5629 -46.6303 7.14475 TIMING: 41573500 CPU: 5555.42, 0.00844499/step Wall: 5555.42, 0.00844499/step, 19.7671 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41573500 1829.6634 10273.4366 6841.9283 81.0710 -67561.5636 -735.4552 0.0000 0.0000 21940.0725 -27330.8471 310.0462 -49270.9195 -27160.5496 310.0111 -78.5186 -48.7051 311803.2690 9.6867 10.3973 PRESSURE: 41574000 456.652 221.085 -266.768 221.085 682.891 -122.06 -266.768 -122.06 -96.0652 GPRESSURE: 41574000 504.662 262.512 -258.638 293.004 713.762 193.935 -121.403 -145.357 -91.4037 PRESSAVG: 41574000 30.076 33.0287 -15.9309 33.0287 12.0502 -53.7674 -15.9309 -53.7674 -2.36676 GPRESSAVG: 41574000 30.3294 35.1783 -15.2188 32.9119 11.6246 -55.0381 -16.7934 -54.9595 -2.35082 TIMING: 41574000 CPU: 5559.69, 0.00852789/step Wall: 5559.69, 0.00852789/step, 19.96 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41574000 1838.6133 10271.5806 6884.0561 77.3645 -67732.4609 -650.2071 0.0000 0.0000 22162.1396 -27148.9138 313.1844 -49311.0535 -26983.5560 310.3483 347.8258 375.6734 310394.2939 13.2531 13.2010 PRESSURE: 41574500 -203.755 52.1099 247.991 52.1099 -782.803 207.166 247.991 207.166 -284.65 GPRESSURE: 41574500 -251.87 -59.8424 -92.9165 -123.085 -641.739 198.528 155.889 459.589 -314.911 PRESSAVG: 41574500 28.3913 39.6266 5.34211 39.6266 9.04254 -48.2886 5.34211 -48.2886 -1.68583 GPRESSAVG: 41574500 29.6218 37.9309 4.27821 37.0361 10.1979 -47.2853 1.89482 -46.9636 -1.42128 TIMING: 41574500 CPU: 5563.96, 0.0085394/step Wall: 5563.96, 0.00853939/step, 19.9857 hours remaining, 3796.742188 MB of memory in use. ENERGY: 41574500 1876.2445 10431.1225 6863.8302 76.3975 -67631.7740 -671.9839 0.0000 0.0000 22161.8754 -26894.2879 313.1807 -49056.1633 -26703.8862 311.8385 -423.7361 -402.8403 312348.6196 11.9160 12.7995 LDB: ============= START OF LOAD BALANCING ============== 5567.9 LDB: ============== END OF LOAD BALANCING =============== 5567.9 LDB: =============== DONE WITH MIGRATION ================ 5567.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5568.26 LDB: Largest compute 952 load 0.038321 is 12.6% of average load 0.304098 LDB: Average compute 0.010182 is 3.3% of average load 0.304098 LDB: TIME 5568.26 LOAD: AVG 0.304098 MAX 0.335662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.74 MB LDB: TIME 5568.26 LOAD: AVG 0.304098 MAX 0.335662 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: TIME 5568.27 LOAD: AVG 0.304098 MAX 0.320698 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3796.74 MB LDB: ============== END OF LOAD BALANCING =============== 5568.27 LDB: =============== DONE WITH MIGRATION ================ 5568.27 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41575000 WRITING COORDINATES TO RESTART FILE AT STEP 41575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41575000 146.874 27.8418 -111.43 27.8418 58.463 190.095 -111.43 190.095 410.801 GPRESSURE: 41575000 232.628 162.015 -5.98003 253.854 121.925 197.877 -92.0582 168.766 324.579 PRESSAVG: 41575000 -41.5555 4.17138 -5.23754 4.17138 37.7368 9.69513 -5.23754 9.69513 -10.0426 GPRESSAVG: 41575000 -40.6115 3.75284 -7.07863 4.74506 36.6913 9.7276 -1.3793 10.7865 -10.1578 TIMING: 41575000 CPU: 5568.47, 0.00903323/step Wall: 5568.47, 0.00903323/step, 21.1403 hours remaining, 3802.742188 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: 41575000 1895.3228 10294.7329 6808.8905 82.7711 -67719.3564 -488.2094 0.0000 0.0000 22119.9868 -27005.8616 312.5887 -49125.8484 -26832.6022 312.2899 205.3793 226.3775 311894.5800 -4.6204 -4.6927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41575000 PRESSURE: 41575500 173.453 109.118 80.1742 109.118 -310.73 -68.7151 80.1742 -68.7151 -490.387 GPRESSURE: 41575500 136.835 156.62 196.434 -136.686 -73.9443 -96.8283 42.1406 -231.526 -610.606 PRESSAVG: 41575500 -84.7376 72.3417 -7.19737 72.3417 49.7211 -8.7645 -7.19737 -8.7645 -6.59936 GPRESSAVG: 41575500 -84.1093 72.2933 -6.64211 73.9296 52.6786 -8.89845 -8.68258 -8.23193 -6.18569 TIMING: 41575500 CPU: 5572.73, 0.00851834/step Wall: 5572.73, 0.00851834/step, 19.9341 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41575500 1884.0017 10365.8410 6788.2813 95.7899 -67632.4040 -614.2806 0.0000 0.0000 21974.9478 -27137.8229 310.5391 -49112.7707 -26965.7480 311.2602 -209.2216 -182.5721 312224.6287 -13.8719 -12.5388 PRESSURE: 41576000 42.461 -39.2433 172.568 -39.2433 -662.786 -380.548 172.568 -380.548 -199.669 GPRESSURE: 41576000 -106.828 141.23 143.176 67.6936 -501.892 -438.002 102.16 -186.687 -144.522 PRESSAVG: 41576000 40.3051 64.4011 16.3324 64.4011 -40.7157 -15.6257 16.3324 -15.6257 -9.42583 GPRESSAVG: 41576000 41.1844 61.6579 16.4391 63.1832 -42.8183 -14.1572 17.5692 -14.0579 -9.19813 TIMING: 41576000 CPU: 5576.98, 0.00849131/step Wall: 5576.98, 0.00849131/step, 19.8697 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41576000 1884.0035 10344.3253 6810.8088 95.7247 -67660.3579 -743.3582 0.0000 0.0000 21991.1120 -27277.7417 310.7675 -49268.8537 -27102.8596 311.2534 -273.3313 -251.0804 311603.5614 -3.2788 -3.6107 LDB: ============= START OF LOAD BALANCING ============== 5581.73 LDB: ============== END OF LOAD BALANCING =============== 5581.73 LDB: =============== DONE WITH MIGRATION ================ 5581.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5582.07 LDB: Largest compute 952 load 0.042248 is 14.2% of average load 0.297845 LDB: Average compute 0.010173 is 3.4% of average load 0.297845 LDB: TIME 5582.07 LOAD: AVG 0.297845 MAX 0.325018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5582.08 LOAD: AVG 0.297845 MAX 0.325018 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5582.08 LOAD: AVG 0.297845 MAX 0.313848 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5582.08 LDB: =============== DONE WITH MIGRATION ================ 5582.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41576500 -115.688 -138.246 516.566 -138.246 -509.534 499.059 516.566 499.059 -439.93 GPRESSURE: 41576500 -87.3634 -59.0374 463.901 -163.94 -488.722 408.741 364.786 367.281 -393.053 PRESSAVG: 41576500 44.3062 34.6842 46.2801 34.6842 -53.3502 8.09569 46.2801 8.09569 -18.1311 GPRESSAVG: 41576500 45.236 34.5609 46.6589 31.6205 -53.6094 9.17647 45.9777 6.69888 -18.4976 TIMING: 41576500 CPU: 5581.22, 0.00848588/step Wall: 5581.22, 0.00848588/step, 19.8558 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41576500 1882.5207 10276.7458 6806.5224 96.0014 -67670.6507 -643.7296 0.0000 0.0000 22026.0376 -27226.5524 311.2611 -49252.5901 -27054.0512 310.6198 -355.0507 -323.0461 311925.1190 -9.0584 -8.9570 PRESSURE: 41577000 -145.801 150.062 -311.755 150.062 93.7665 -142.164 -311.755 -142.164 -38.3532 GPRESSURE: 41577000 -109.421 94.721 -286.707 121.993 225.537 85.959 -431.857 -308.579 -110.117 PRESSAVG: 41577000 -6.61044 25.7329 9.11163 25.7329 -31.0757 -1.71266 9.11163 -1.71266 -12.3098 GPRESSAVG: 41577000 -8.47874 25.377 8.74608 27.8636 -29.7849 -2.68209 8.70526 -0.447953 -12.3703 TIMING: 41577000 CPU: 5585.46, 0.00846879/step Wall: 5585.46, 0.00846879/step, 19.8146 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41577000 1854.6580 10211.4817 6817.6156 83.8269 -67694.9629 -632.4872 0.0000 0.0000 22057.0545 -27302.8134 311.6994 -49359.8679 -27125.4526 309.8347 -30.1292 1.9997 312038.9141 -16.6653 -16.8780 PRESSURE: 41577500 -280.417 192.189 -50.6887 192.189 -266.333 471.814 -50.6887 471.814 -414.655 GPRESSURE: 41577500 -275.805 6.25879 -43.3362 82.7704 -223.488 348.661 -101.703 300.906 -488.443 PRESSAVG: 41577500 -42.9426 39.9896 5.58531 39.9896 21.2454 30.2683 5.58531 30.2683 -9.24353 GPRESSAVG: 41577500 -43.0059 40.4056 7.68441 41.3604 21.3718 29.2507 6.24458 28.5913 -8.20099 TIMING: 41577500 CPU: 5589.7, 0.00849683/step Wall: 5589.7, 0.00849683/step, 19.879 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41577500 1924.1866 10507.9898 6857.3964 80.9636 -67554.1440 -790.0402 0.0000 0.0000 22048.5404 -26925.1074 311.5791 -48973.6478 -26757.8475 311.8763 -320.4683 -329.2454 311117.5842 -10.3136 -9.9451 LDB: ============= START OF LOAD BALANCING ============== 5595.35 LDB: ============== END OF LOAD BALANCING =============== 5595.36 LDB: =============== DONE WITH MIGRATION ================ 5595.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5595.7 LDB: Largest compute 754 load 0.039523 is 13.3% of average load 0.297502 LDB: Average compute 0.010173 is 3.4% of average load 0.297502 LDB: TIME 5595.7 LOAD: AVG 0.297502 MAX 0.32698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5595.7 LOAD: AVG 0.297502 MAX 0.32698 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5595.7 LOAD: AVG 0.297502 MAX 0.313659 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5595.71 LDB: =============== DONE WITH MIGRATION ================ 5595.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41578000 -372.84 -235.332 167.208 -235.332 -63.8465 260.261 167.208 260.261 -81.0891 GPRESSURE: 41578000 -342.157 5.67276 234.535 -174.324 -192.736 365.945 173.43 355.096 72.249 PRESSAVG: 41578000 37.4649 56.0074 26.7757 56.0074 -17.2783 21.6078 26.7757 21.6078 -10.868 GPRESSAVG: 41578000 40.3738 56.6981 27.4504 54.5793 -17.4385 23.4746 26.5252 22.4813 -10.7603 TIMING: 41578000 CPU: 5594, 0.00858868/step Wall: 5594, 0.00858868/step, 20.0927 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41578000 1912.7254 10398.1207 6832.3591 74.9317 -67768.4066 -505.8009 0.0000 0.0000 22244.5726 -26811.4981 314.3493 -49056.0707 -26642.2233 312.8454 -172.5918 -154.2147 311456.6533 3.1062 4.0583 PRESSURE: 41578500 360.612 75.005 -10.2993 75.005 105.302 192.896 -10.2993 192.896 -88.211 GPRESSURE: 41578500 278.672 1.76065 -31.2276 73.9044 170.216 175.021 158.453 135.6 -57.5578 PRESSAVG: 41578500 13.7808 -60.0307 16.2996 -60.0307 53.9972 -2.62398 16.2996 -2.62398 -28.3708 GPRESSAVG: 41578500 13.0247 -61.8065 17.3153 -59.1216 54.3989 -1.68615 15.8935 -1.59418 -29.4788 TIMING: 41578500 CPU: 5598.25, 0.00850047/step Wall: 5598.25, 0.00850047/step, 19.8852 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41578500 1871.5323 10327.7024 6813.0690 77.7497 -67787.3415 -504.4393 0.0000 0.0000 22186.9689 -27014.7584 313.5353 -49201.7273 -26838.1588 312.5215 125.9012 130.4436 311249.9042 13.1357 12.6483 PRESSURE: 41579000 123.471 -129.001 83.9329 -129.001 242.144 -30.5511 83.9329 -30.5511 -398.639 GPRESSURE: 41579000 177.281 -24.2443 112.92 -121.759 315.634 -86.5782 49.2592 0.749411 -496.036 PRESSAVG: 41579000 12.4278 -24.9375 -40.5941 -24.9375 -17.5759 26.7109 -40.5941 26.7109 -32.2299 GPRESSAVG: 41579000 12.8481 -24.9353 -39.1744 -26.5684 -19.9863 25.1223 -40.7323 25.2058 -32.5424 TIMING: 41579000 CPU: 5602.49, 0.00848316/step Wall: 5602.49, 0.00848316/step, 19.8435 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41579000 1889.4645 10333.1415 6786.3059 93.4252 -67820.5463 -534.1514 0.0000 0.0000 21924.2376 -27328.1229 309.8225 -49252.3606 -27150.6152 311.1298 -11.0082 -1.0404 311747.1586 -12.4593 -13.2269 PRESSURE: 41579500 -161.428 -228.319 64.9056 -228.319 -399.56 16.3969 64.9056 16.3969 -25.8527 GPRESSURE: 41579500 -359.355 -219.596 37.3683 -150.788 -218.172 -110.478 260.362 191.198 90.6663 PRESSAVG: 41579500 74.0203 1.40396 78.9242 1.40396 -9.4718 65.2951 78.9242 65.2951 18.9965 GPRESSAVG: 41579500 73.0523 0.349851 78.7991 0.551409 -9.57464 65.5564 81.3776 63.6979 19.0044 TIMING: 41579500 CPU: 5606.71, 0.00844336/step Wall: 5606.71, 0.00844336/step, 19.7493 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41579500 1901.6230 10410.3435 6871.6612 73.2932 -67564.7741 -723.2656 0.0000 0.0000 21897.9100 -27133.2087 309.4504 -49031.1187 -26963.5219 310.0520 -195.6136 -162.2868 311452.9337 27.8483 27.4940 LDB: ============= START OF LOAD BALANCING ============== 5608.95 LDB: ============== END OF LOAD BALANCING =============== 5608.95 LDB: =============== DONE WITH MIGRATION ================ 5608.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5609.29 LDB: Largest compute 754 load 0.040184 is 13.6% of average load 0.296491 LDB: Average compute 0.010202 is 3.4% of average load 0.296491 LDB: TIME 5609.29 LOAD: AVG 0.296491 MAX 0.317242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5609.29 LOAD: AVG 0.296491 MAX 0.317242 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5609.29 LOAD: AVG 0.296491 MAX 0.312704 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5609.3 LDB: =============== DONE WITH MIGRATION ================ 5609.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41580000 WRITING COORDINATES TO RESTART FILE AT STEP 41580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41580000 248.679 141.764 71.134 141.764 113.551 282.181 71.134 282.181 -215.8 GPRESSURE: 41580000 81.0462 234.163 71.1873 203.82 223.194 297.233 -72.9593 190.768 -157.926 PRESSAVG: 41580000 -0.683162 26.1237 57.3747 26.1237 18.3849 6.31187 57.3747 6.31187 -14.0836 GPRESSAVG: 41580000 -0.742378 25.2533 56.754 27.135 20.4662 6.70463 57.1248 6.98086 -13.9273 TIMING: 41580000 CPU: 5610.99, 0.00855989/step Wall: 5610.99, 0.00855989/step, 20.0206 hours remaining, 3802.742188 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: 41580000 1819.6381 10364.9929 6791.3203 80.4144 -67643.4861 -529.0727 0.0000 0.0000 21911.4997 -27204.6933 309.6425 -49116.1930 -27028.8294 311.3514 48.8098 48.7714 312533.5797 1.2060 1.9322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41580000 PRESSURE: 41580500 284.374 208.879 20.3434 208.879 386.997 178.264 20.3434 178.264 584.403 GPRESSURE: 41580500 255.94 -164.509 114.422 76.8088 498.309 382.449 -59.9599 120.386 604.001 PRESSAVG: 41580500 -46.5477 8.25125 -56.0469 8.25125 -25.1222 56.165 -56.0469 56.165 -11.2193 GPRESSAVG: 41580500 -46.1999 8.35112 -56.7782 8.78157 -24.0766 55.287 -54.8072 56.1346 -10.8704 TIMING: 41580500 CPU: 5615.27, 0.00855187/step Wall: 5615.27, 0.00855187/step, 20.0007 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41580500 1878.9982 10264.5463 6808.6226 81.8431 -67737.5652 -560.4575 0.0000 0.0000 21967.8937 -27296.1188 310.4394 -49264.0125 -27130.5892 310.0529 418.5914 452.7496 312009.1381 -27.6297 -27.0490 PRESSURE: 41581000 -95.217 -88.0662 -185.949 -88.0662 486.761 75.7592 -185.949 75.7592 314.196 GPRESSURE: 41581000 22.9833 -280.581 -7.92889 -68.2918 440.54 20.4854 -79.2245 -12.8623 377.547 PRESSAVG: 41581000 8.14679 17.3928 28.0525 17.3928 -20.0018 45.3615 28.0525 45.3615 25.306 GPRESSAVG: 41581000 10.8786 19.2041 29.2745 16.2492 -21.5711 46.1368 27.9829 47.3731 24.7506 TIMING: 41581000 CPU: 5619.53, 0.00851911/step Wall: 5619.53, 0.00851911/step, 19.9229 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41581000 1865.2595 10420.2158 6776.6864 89.3882 -67850.2886 -626.7732 0.0000 0.0000 21858.7028 -27466.8092 308.8964 -49325.5120 -27295.1248 310.0790 235.2469 280.3569 311290.3225 4.4837 4.6861 LDB: ============= START OF LOAD BALANCING ============== 5622.61 LDB: ============== END OF LOAD BALANCING =============== 5622.61 LDB: =============== DONE WITH MIGRATION ================ 5622.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5622.96 LDB: Largest compute 754 load 0.043989 is 14.5% of average load 0.303857 LDB: Average compute 0.010214 is 3.4% of average load 0.303857 LDB: TIME 5622.96 LOAD: AVG 0.303857 MAX 0.332711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5622.97 LOAD: AVG 0.303857 MAX 0.332711 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5622.97 LOAD: AVG 0.303857 MAX 0.319837 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5622.97 LDB: =============== DONE WITH MIGRATION ================ 5622.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41581500 -3.51516 121.695 -42.9273 121.695 -237.534 10.0037 -42.9273 10.0037 304.168 GPRESSURE: 41581500 -67.9791 45.1705 -233.471 -39.0472 -232.713 42.9829 -56.7596 -56.6505 413.791 PRESSAVG: 41581500 55.3221 -22.8908 -0.791362 -22.8908 -26.2689 -10.3793 -0.791362 -10.3793 28.3326 GPRESSAVG: 41581500 55.0722 -23.9578 -2.43849 -23.3138 -24.7272 -8.01743 -1.20416 -11.0576 25.7577 TIMING: 41581500 CPU: 5623.79, 0.00852395/step Wall: 5623.79, 0.00852395/step, 19.933 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41581500 1860.1045 10314.2877 6870.3015 89.2306 -68024.0185 -512.7744 0.0000 0.0000 21987.1179 -27415.7508 310.7111 -49402.8687 -27233.5363 309.7347 21.0397 37.6995 311498.9941 19.1286 18.7009 PRESSURE: 41582000 347.407 123.66 395.595 123.66 -399.021 -279.653 395.595 -279.653 -324.47 GPRESSURE: 41582000 393.232 119.334 308.074 12.782 -443.469 -231.712 293.479 -54.4626 -337.478 PRESSAVG: 41582000 -16.6433 -5.20061 8.37208 -5.20061 -11.2397 3.14486 8.37208 3.14486 -27.1685 GPRESSAVG: 41582000 -17.7938 -4.4871 7.95281 -5.56566 -11.9903 2.89695 8.42502 1.78098 -25.9536 TIMING: 41582000 CPU: 5628.05, 0.00851535/step Wall: 5628.05, 0.00851535/step, 19.9117 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41582000 1895.0679 10344.5074 6776.4926 73.8392 -67713.6948 -542.9188 0.0000 0.0000 21709.2374 -27457.4691 306.7842 -49166.7065 -27290.3988 309.1190 -125.3614 -129.2384 311305.6804 -18.3505 -18.5793 PRESSURE: 41582500 -11.0329 178.261 287.488 178.261 -165.202 159.337 287.488 159.337 447.324 GPRESSURE: 41582500 28.9173 71.6563 157.551 132.007 4.65841 193.228 181.841 94.0098 287.377 PRESSAVG: 41582500 -16.6739 -1.85339 72.1702 -1.85339 15.2447 41.0511 72.1702 41.0511 -0.3788 GPRESSAVG: 41582500 -16.1965 -1.63653 72.9038 -0.685994 16.5966 42.0622 71.2919 40.6219 -0.352434 TIMING: 41582500 CPU: 5632.27, 0.00845353/step Wall: 5632.27, 0.00845353/step, 19.766 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41582500 1806.6302 10196.9678 6800.0414 85.7856 -68139.0244 -329.7290 0.0000 0.0000 21890.4289 -27688.8994 309.3447 -49579.3283 -27508.2204 309.7375 90.3631 106.9841 310037.0261 -0.6027 0.0159 LDB: ============= START OF LOAD BALANCING ============== 5636.23 LDB: ============== END OF LOAD BALANCING =============== 5636.23 LDB: =============== DONE WITH MIGRATION ================ 5636.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5636.57 LDB: Largest compute 952 load 0.039923 is 13.3% of average load 0.299205 LDB: Average compute 0.010213 is 3.4% of average load 0.299205 LDB: TIME 5636.58 LOAD: AVG 0.299205 MAX 0.325689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5636.58 LOAD: AVG 0.299205 MAX 0.325689 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5636.58 LOAD: AVG 0.299205 MAX 0.315406 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5636.59 LDB: =============== DONE WITH MIGRATION ================ 5636.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 41583000 -847.886 115.292 273.241 115.292 -172.265 92.0467 273.241 92.0467 -511.024 GPRESSURE: 41583000 -701.629 51.8368 266.629 121.433 -222.937 30.835 140.663 -38.6918 -567.476 PRESSAVG: 41583000 -71.232 -46.9913 -21.8988 -46.9913 36.5012 12.3877 -21.8988 12.3877 -23.6456 GPRESSAVG: 41583000 -70.5243 -45.982 -21.2249 -45.8206 35.279 11.9121 -20.5259 12 -23.111 TIMING: 41583000 CPU: 5636.56, 0.00857678/step Wall: 5636.56, 0.00857678/step, 20.053 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41583000 1874.6057 10291.1743 6831.3661 76.8234 -67855.5002 -610.9801 0.0000 0.0000 21964.9754 -27427.5355 310.3982 -49392.5108 -27248.4735 308.9118 -510.3918 -497.3473 311854.1427 -19.4588 -19.4521 PRESSURE: 41583500 -269.565 -198.481 -92.633 -198.481 -176.498 -12.9782 -92.633 -12.9782 124.029 GPRESSURE: 41583500 -185.503 -215.326 -249.49 156.344 -114.188 -33.0086 -29.4356 123.204 12.3544 PRESSAVG: 41583500 15.0413 23.6447 -25.1575 23.6447 10.0404 4.46874 -25.1575 4.46874 -3.99031 GPRESSAVG: 41583500 16.8444 22.1702 -24.6537 23.1248 7.64294 4.83594 -26.3038 4.98581 -4.74595 TIMING: 41583500 CPU: 5640.82, 0.0085055/step Wall: 5640.82, 0.0085055/step, 19.8852 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41583500 1845.9337 10417.2291 6832.1574 86.1964 -68100.0226 -450.8583 0.0000 0.0000 21950.5807 -27418.7836 310.1947 -49369.3643 -27242.9519 308.7972 -107.3444 -95.7790 312014.4519 7.0305 6.5805 PRESSURE: 41584000 -330.902 -124.947 -166.315 -124.947 -313.099 38.5482 -166.315 38.5482 -598.41 GPRESSURE: 41584000 -273.065 -174.704 -223.452 -175.62 -308.3 29.1821 -271.638 -88.8233 -606.205 PRESSAVG: 41584000 27.699 90.3858 -21.6083 90.3858 -59.6162 23.3749 -21.6083 23.3749 2.31278 GPRESSAVG: 41584000 27.0084 91.7316 -24.1246 89.2282 -58.4492 23.727 -19.4123 22.2834 1.68872 TIMING: 41584000 CPU: 5645.1, 0.00857019/step Wall: 5645.1, 0.00857019/step, 20.0352 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41584000 1875.2265 10324.3640 6793.1642 81.7148 -67946.0216 -582.7277 0.0000 0.0000 21955.2492 -27499.0307 310.2607 -49454.2798 -27326.6050 309.7750 -414.1369 -395.8567 312009.0877 -9.8681 -9.9173 LDB: ============= START OF LOAD BALANCING ============== 5649.88 LDB: ============== END OF LOAD BALANCING =============== 5649.88 LDB: =============== DONE WITH MIGRATION ================ 5649.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5650.22 LDB: Largest compute 754 load 0.040127 is 13.5% of average load 0.296801 LDB: Average compute 0.010151 is 3.4% of average load 0.296801 LDB: TIME 5650.23 LOAD: AVG 0.296801 MAX 0.321597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5650.23 LOAD: AVG 0.296801 MAX 0.321597 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5650.23 LOAD: AVG 0.296801 MAX 0.312521 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5650.23 LDB: =============== DONE WITH MIGRATION ================ 5650.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41584500 -152.501 41.4697 131.056 41.4697 607.117 -174.516 131.056 -174.516 -222.448 GPRESSURE: 41584500 -107.195 -4.4791 98.2061 -85.2851 330.37 -187.076 155.865 -89.3315 80.6324 PRESSAVG: 41584500 -40.9874 39.7601 -11.7252 39.7601 8.26515 29.8918 -11.7252 29.8918 4.09592 GPRESSAVG: 41584500 -40.344 39.6808 -12.4151 39.5357 8.68806 30.3976 -14.4373 29.3238 4.38684 TIMING: 41584500 CPU: 5649.36, 0.00851888/step Wall: 5649.36, 0.00851888/step, 19.9141 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41584500 1885.1381 10397.1731 6768.7311 85.5156 -67735.9206 -595.5490 0.0000 0.0000 21889.9066 -27305.0050 309.3373 -49194.9116 -27138.4375 308.9232 77.3894 101.2692 311469.8164 -9.5421 -9.0897 PRESSURE: 41585000 -179.64 32.894 -421.139 32.894 9.53881 389.454 -421.139 389.454 226.855 GPRESSURE: 41585000 -164.565 183.277 -507.414 59.7937 59.9998 468.939 -318.82 412.754 214.859 PRESSAVG: 41585000 -41.0477 -46.0305 -59.8108 -46.0305 43.6505 -13.7088 -59.8108 -13.7088 -32.5822 GPRESSAVG: 41585000 -41.9251 -43.1167 -58.172 -46.6311 42.5009 -14.1083 -57.5103 -13.3314 -32.8073 TIMING: 41585000 CPU: 5653.62, 0.00852328/step Wall: 5653.62, 0.00852328/step, 19.9232 hours remaining, 3802.742188 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: 41585000 1859.1927 10307.0249 6816.0909 88.1960 -67641.6539 -688.7760 0.0000 0.0000 21934.7120 -27325.2133 309.9705 -49259.9253 -27158.0325 309.8522 18.9180 36.7646 312399.7684 -9.9931 -10.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41585000 WRITING COORDINATES TO DCD FILE AT STEP 41585000 WRITING COORDINATES TO RESTART FILE AT STEP 41585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41585500 264.149 438.711 190.922 438.711 416.396 -135.476 190.922 -135.476 -273.918 GPRESSURE: 41585500 255.881 383.403 137.497 477.993 478.406 -75.2146 136.878 -181.149 -253.06 PRESSAVG: 41585500 -35.4527 9.11647 -53.6936 9.11647 21.6062 -4.77704 -53.6936 -4.77704 13.6684 GPRESSAVG: 41585500 -37.0418 7.82379 -55.5124 9.47852 21.4948 -5.19955 -53.9808 -3.85613 13.3369 TIMING: 41585500 CPU: 5657.89, 0.00854176/step Wall: 5657.89, 0.00854176/step, 19.9652 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41585500 1916.2640 10372.7825 6807.9591 84.9758 -68029.3633 -440.7208 0.0000 0.0000 21964.8468 -27323.2559 310.3963 -49288.1027 -27152.1031 310.2617 135.5424 160.4090 310781.2451 -0.0594 -0.7367 LDB: ============= START OF LOAD BALANCING ============== 5663.56 LDB: ============== END OF LOAD BALANCING =============== 5663.56 LDB: =============== DONE WITH MIGRATION ================ 5663.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5663.9 LDB: Largest compute 140 load 0.040804 is 13.8% of average load 0.295704 LDB: Average compute 0.010198 is 3.4% of average load 0.295704 LDB: TIME 5663.9 LOAD: AVG 0.295704 MAX 0.327036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5663.91 LOAD: AVG 0.295704 MAX 0.327036 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5663.91 LOAD: AVG 0.295704 MAX 0.311735 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5663.91 LDB: =============== DONE WITH MIGRATION ================ 5663.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41586000 -626.734 57.3788 185.602 57.3788 218.143 -52.3563 185.602 -52.3563 312.469 GPRESSURE: 41586000 -469.559 -32.0774 -78.2712 207.851 259.883 65.53 165.256 -40.3587 167.271 PRESSAVG: 41586000 2.52573 30.4112 -97.2289 30.4112 57.5555 37.6456 -97.2289 37.6456 -40.4868 GPRESSAVG: 41586000 2.30559 28.7388 -96.1583 30.3503 59.0276 36.9588 -97.5057 36.8134 -39.7614 TIMING: 41586000 CPU: 5662.19, 0.00859856/step Wall: 5662.19, 0.00859856/step, 20.0968 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41586000 1823.6741 10252.9932 6810.7358 85.3750 -67875.2625 -665.1775 0.0000 0.0000 22052.8945 -27514.7674 311.6406 -49567.6620 -27343.2670 309.1754 -32.0408 -14.1347 310541.5650 6.5315 7.1906 PRESSURE: 41586500 739.368 89.8902 55.9983 89.8902 188.972 -146.31 55.9983 -146.31 -120.341 GPRESSURE: 41586500 738.474 -53.863 152.279 -10.4799 190.522 -49.2964 -21.6651 43.8551 -58.1877 PRESSAVG: 41586500 10.6225 39.1427 -12.8902 39.1427 31.2059 -47.3026 -12.8902 -47.3026 2.40326 GPRESSAVG: 41586500 10.2751 38.9735 -11.4856 39.4539 31.2462 -46.8017 -11.7666 -48.0913 2.64963 TIMING: 41586500 CPU: 5666.49, 0.00859663/step Wall: 5666.49, 0.00859662/step, 20.091 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41586500 1868.2264 10352.8085 6772.9935 87.0953 -68156.7577 -430.2174 0.0000 0.0000 21698.3229 -27807.5286 306.6300 -49505.8515 -27634.9144 308.2787 269.3330 290.2695 309607.2939 14.7439 14.7237 PRESSURE: 41587000 -341.109 218.457 102.008 218.457 215.826 -247.125 102.008 -247.125 505.889 GPRESSURE: 41587000 -343.757 180.45 174.186 403.52 261.515 -311.457 13.812 -298.555 453.461 PRESSAVG: 41587000 79.7043 58.2132 -0.474542 58.2132 -97.043 14.9101 -0.474542 14.9101 30.317 GPRESSAVG: 41587000 80.8769 58.3425 -1.8314 56.0881 -98.6845 14.1056 -2.86739 18.8087 30.3766 TIMING: 41587000 CPU: 5670.74, 0.00850457/step Wall: 5670.74, 0.00850457/step, 19.8747 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41587000 1896.4063 10240.3071 6835.9955 84.6410 -68134.7264 -351.1301 0.0000 0.0000 21776.6271 -27651.8796 307.7365 -49428.5067 -27474.5384 307.9428 126.8687 123.7401 312268.9062 4.3261 4.1897 PRESSURE: 41587500 554.911 113.583 -78.9904 113.583 171.432 185.412 -78.9904 185.412 -352.525 GPRESSURE: 41587500 591.117 -5.80956 -5.65128 55.5492 98.7423 192.84 -53.0086 243.47 -171.913 PRESSAVG: 41587500 -8.93257 36.0292 -85.3927 36.0292 -24.344 -4.36393 -85.3927 -4.36393 -0.35695 GPRESSAVG: 41587500 -12.1771 36.922 -84.9355 36.3526 -24.3594 -2.288 -82.9958 -6.2616 0.425114 TIMING: 41587500 CPU: 5675, 0.00850769/step Wall: 5675, 0.00850769/step, 19.8808 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41587500 1880.1598 10334.2633 6773.2980 82.3672 -67845.9159 -508.9377 0.0000 0.0000 21937.1496 -27347.6156 310.0049 -49284.7652 -27166.8584 308.1720 124.6062 172.6486 311262.9266 -11.2112 -12.0371 LDB: ============= START OF LOAD BALANCING ============== 5677.24 LDB: ============== END OF LOAD BALANCING =============== 5677.24 LDB: =============== DONE WITH MIGRATION ================ 5677.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5677.59 LDB: Largest compute 143 load 0.039093 is 12.9% of average load 0.302487 LDB: Average compute 0.010215 is 3.4% of average load 0.302487 LDB: TIME 5677.59 LOAD: AVG 0.302487 MAX 0.332688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5677.6 LOAD: AVG 0.302487 MAX 0.332688 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5677.6 LOAD: AVG 0.302487 MAX 0.318542 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5677.6 LDB: =============== DONE WITH MIGRATION ================ 5677.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41588000 -98.4639 78.4513 -330.183 78.4513 -51.6392 275.965 -330.183 275.965 -475.937 GPRESSURE: 41588000 16.4543 1.72902 -292.298 5.61837 -105.736 131.343 -194.029 269.803 -526.269 PRESSAVG: 41588000 45.0604 -32.8978 -37.5233 -32.8978 -6.94713 -54.073 -37.5233 -54.073 7.66437 GPRESSAVG: 41588000 46.8377 -35.8474 -37.4082 -31.8862 -8.43855 -56.0863 -40.2034 -51.9968 8.69418 TIMING: 41588000 CPU: 5679.28, 0.00855889/step Wall: 5679.28, 0.00855889/step, 19.9993 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41588000 1887.2485 10365.9821 6850.4554 98.2351 -67765.2529 -587.4351 0.0000 0.0000 22203.9501 -26946.8168 313.7752 -49150.7669 -26767.5933 310.1282 -208.6801 -205.1834 311361.4262 15.2592 15.6978 PRESSURE: 41588500 -509.557 -226.57 236.755 -226.57 -27.9718 -351.355 236.755 -351.355 88.2665 GPRESSURE: 41588500 -447.627 -432.823 46.9332 -35.738 -80.4882 -412.127 188.606 34.413 101.402 PRESSAVG: 41588500 -34.923 -34.6355 -62.6503 -34.6355 59.1393 -23.3388 -62.6503 -23.3388 2.38931 GPRESSAVG: 41588500 -35.1293 -33.0565 -64.0134 -36.9152 58.3543 -22.2962 -63.1962 -21.7569 1.90572 TIMING: 41588500 CPU: 5683.51, 0.00846424/step Wall: 5683.51, 0.00846424/step, 19.7769 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41588500 1918.6465 10344.5348 6853.8642 72.4910 -67621.6782 -631.4141 0.0000 0.0000 22028.9134 -27034.6424 311.3017 -49063.5558 -26861.2723 311.4564 -149.7539 -142.2377 311691.2257 8.8685 8.3769 PRESSURE: 41589000 -52.4168 -68.5075 141.941 -68.5075 932.533 -255.228 141.941 -255.228 500.703 GPRESSURE: 41589000 71.9616 -152.461 204.599 55.7948 704.923 -180.89 238.308 -244.403 607.855 PRESSAVG: 41589000 -31.6758 5.82019 -46.7812 5.82019 17.6974 10.2395 -46.7812 10.2395 31.3191 GPRESSAVG: 41589000 -31.8719 5.53249 -45.2559 6.48228 17.1936 11.8892 -48.3434 8.82852 32.4078 TIMING: 41589000 CPU: 5687.78, 0.00854037/step Wall: 5687.78, 0.00854037/step, 19.9536 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41589000 1814.6690 10437.0517 6847.0410 87.9069 -68009.2173 -365.6621 0.0000 0.0000 22074.0425 -27114.1684 311.9394 -49188.2109 -26943.7944 311.1105 460.2730 461.5797 311716.1828 5.7802 5.9098 LDB: ============= START OF LOAD BALANCING ============== 5690.88 LDB: ============== END OF LOAD BALANCING =============== 5690.88 LDB: =============== DONE WITH MIGRATION ================ 5690.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5691.22 LDB: Largest compute 754 load 0.038031 is 12.9% of average load 0.295224 LDB: Average compute 0.010163 is 3.4% of average load 0.295224 LDB: TIME 5691.22 LOAD: AVG 0.295224 MAX 0.322122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5691.22 LOAD: AVG 0.295224 MAX 0.322122 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5691.22 LOAD: AVG 0.295224 MAX 0.3109 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5691.23 LDB: =============== DONE WITH MIGRATION ================ 5691.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41589500 698.206 -66.4742 305.429 -66.4742 778.875 229.104 305.429 229.104 56.3232 GPRESSURE: 41589500 814.092 -246.286 316.584 11.5689 741.991 221.908 247.687 25.292 28.3019 PRESSAVG: 41589500 -1.61958 11.7544 -30.9459 11.7544 -14.8532 73.437 -30.9459 73.437 23.2176 GPRESSAVG: 41589500 -2.0558 11.3412 -31.0642 14.2869 -13.7112 73.3367 -29.2709 71.1962 23.2328 TIMING: 41589500 CPU: 5692.04, 0.00853126/step Wall: 5692.04, 0.00853126/step, 19.9312 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41589500 1831.4861 10433.2310 6849.5289 82.7441 -67867.5111 -425.1461 0.0000 0.0000 21903.5543 -27192.1128 309.5302 -49095.6671 -27010.4903 310.6537 511.1345 528.1283 311924.3076 2.2483 2.4886 WRITING COORDINATES TO DCD FILE AT STEP 41590000 WRITING COORDINATES TO RESTART FILE AT STEP 41590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41590000 780.013 261.62 -171.452 261.62 -201.391 -331.142 -171.452 -331.142 349.97 GPRESSURE: 41590000 618.311 77.8801 -127.374 253.641 -102.918 -363.921 -104.96 -174.615 426.02 PRESSAVG: 41590000 -33.7065 29.0396 3.92794 29.0396 62.4065 52.3438 3.92794 52.3438 23.8117 GPRESSAVG: 41590000 -32.6571 28.8498 2.47345 29.5932 62.3255 53.7479 3.04601 53.427 23.7409 TIMING: 41590000 CPU: 5696.28, 0.00846621/step Wall: 5696.28, 0.00846621/step, 19.778 hours remaining, 3802.742188 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: 41590000 1853.8545 10419.4478 6828.6092 93.1730 -67735.2213 -449.2012 0.0000 0.0000 22019.1995 -26970.1384 311.1644 -48989.3379 -26814.4525 311.1525 309.5307 313.8041 312212.0164 17.5039 17.8031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41590000 PRESSURE: 41590500 169.105 84.1063 -16.0773 84.1063 316.646 -179.439 -16.0773 -179.439 -176.779 GPRESSURE: 41590500 232.515 136.32 27.8108 -87.8304 132.582 -68.7657 1.81049 -371.337 -11.1803 PRESSAVG: 41590500 -87.5253 -36.4573 -65.4478 -36.4573 44.71 -7.87216 -65.4478 -7.87216 -25.5195 GPRESSAVG: 41590500 -87.0008 -34.2518 -64.4576 -36.5662 46.1648 -7.26541 -68.0542 -9.50623 -27.3888 TIMING: 41590500 CPU: 5700.52, 0.00849093/step Wall: 5700.52, 0.00849093/step, 19.8346 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41590500 1869.5643 10380.8704 6835.6678 81.4547 -67755.4018 -672.1612 0.0000 0.0000 21905.0204 -27354.9854 309.5509 -49260.0059 -27180.2308 311.1064 102.9908 117.9722 312413.4120 -22.7783 -22.7416 LDB: ============= START OF LOAD BALANCING ============== 5704.46 LDB: ============== END OF LOAD BALANCING =============== 5704.46 LDB: =============== DONE WITH MIGRATION ================ 5704.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5704.81 LDB: Largest compute 952 load 0.037117 is 12.3% of average load 0.301117 LDB: Average compute 0.010179 is 3.4% of average load 0.301117 LDB: TIME 5704.81 LOAD: AVG 0.301117 MAX 0.328146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5704.81 LOAD: AVG 0.301117 MAX 0.328146 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5704.82 LOAD: AVG 0.301117 MAX 0.317061 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5704.82 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5704.82 PRESSURE: 41591000 435.604 163.585 180.567 163.585 435.37 -200.021 180.567 -200.021 -10.4104 GPRESSURE: 41591000 400.369 111.077 118.741 -41.8311 531.737 -155.413 155.584 -156.364 -20.7631 PRESSAVG: 41591000 -51.4864 51.0525 40.2763 51.0525 29.047 -6.80414 40.2763 -6.80414 1.80229 GPRESSAVG: 41591000 -52.0463 49.6587 39.768 50.5581 29.0072 -9.00756 40.904 -4.17003 1.58487 TIMING: 41591000 CPU: 5704.79, 0.00852838/step Wall: 5704.79, 0.00852838/step, 19.9209 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41591000 1807.6050 10392.3364 6849.8942 85.1060 -67688.8628 -706.2133 0.0000 0.0000 21872.3233 -27387.8113 309.0888 -49260.1346 -27208.5958 309.7767 286.8545 303.7807 310930.3429 -6.8790 -7.1514 PRESSURE: 41591500 -258.108 285.596 -98.9263 285.596 74.7196 333.956 -98.9263 333.956 225.906 GPRESSURE: 41591500 -211.941 206.132 -205.777 241.654 95.7969 346.369 -183.717 178.84 201.638 PRESSAVG: 41591500 -105.787 11.5669 21.2307 11.5669 53.7604 -66.4305 21.2307 -66.4305 -28.1756 GPRESSAVG: 41591500 -107.066 9.83578 21.457 10.4714 54.1445 -63.4727 18.7834 -65.3873 -28.6085 TIMING: 41591500 CPU: 5709.05, 0.00853102/step Wall: 5709.05, 0.00853102/step, 19.9259 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41591500 1874.3941 10252.7393 6885.8813 95.4152 -68045.6256 -450.3576 0.0000 0.0000 21896.0301 -27491.5232 309.4239 -49387.5533 -27324.3986 308.7061 14.1728 28.4980 311208.1429 -26.7342 -27.1767 PRESSURE: 41592000 542.555 -144.542 55.1583 -144.542 -258.316 -317.108 55.1583 -317.108 -201.388 GPRESSURE: 41592000 497.325 -178.921 34.2143 -236.272 -166.809 -31.799 21.101 -372.396 -252.789 PRESSAVG: 41592000 -34.3022 64.3629 -41.0009 64.3629 -16.2192 -51.0029 -41.0009 -51.0029 18.7398 GPRESSAVG: 41592000 -34.4365 66.0788 -42.4663 66.8475 -17.7063 -52.6425 -41.9919 -49.6693 19.6485 TIMING: 41592000 CPU: 5713.38, 0.0086494/step Wall: 5713.38, 0.0086494/step, 20.2012 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41592000 1880.0227 10344.0609 6813.2055 85.1305 -68027.8871 -422.6047 0.0000 0.0000 22043.0893 -27284.9830 311.5020 -49328.0723 -27116.9017 309.9555 27.6170 25.9091 312296.4374 -10.5939 -10.8314 LDB: ============= START OF LOAD BALANCING ============== 5718.17 LDB: ============== END OF LOAD BALANCING =============== 5718.17 LDB: =============== DONE WITH MIGRATION ================ 5718.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5718.51 LDB: Largest compute 952 load 0.040517 is 13.8% of average load 0.294454 LDB: Average compute 0.010174 is 3.5% of average load 0.294454 LDB: TIME 5718.51 LOAD: AVG 0.294454 MAX 0.336014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5718.52 LOAD: AVG 0.294454 MAX 0.336014 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5718.52 LOAD: AVG 0.294454 MAX 0.310235 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5718.52 LDB: =============== DONE WITH MIGRATION ================ 5718.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41592500 -368.231 -171.087 -241.618 -171.087 -236.702 -255.354 -241.618 -255.354 -121.072 GPRESSURE: 41592500 -169.703 -333.166 -338.135 -347.689 -379.458 -33.6143 -186.937 -197.163 -46.9128 PRESSAVG: 41592500 -80.2274 48.6925 -13.4858 48.6925 35.4155 -75.0296 -13.4858 -75.0296 -8.23788 GPRESSAVG: 41592500 -79.3931 47.6678 -12.0586 47.1743 36.87 -76.4197 -13.3657 -73.0578 -8.79336 TIMING: 41592500 CPU: 5717.66, 0.00857545/step Wall: 5717.66, 0.00857545/step, 20.0273 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41592500 1846.7196 10317.6460 6841.1906 80.7896 -67569.0154 -755.3006 0.0000 0.0000 22063.7680 -27174.2023 311.7942 -49237.9703 -26999.0272 310.5715 -242.0019 -198.6912 311580.6186 -17.6833 -17.1055 PRESSURE: 41593000 459.565 -256.795 -327.347 -256.795 -252.252 272.923 -327.347 272.923 -150.095 GPRESSURE: 41593000 411.499 -78.5169 -278.306 -103.832 -231.343 94.3198 -199.76 131.159 -11.2299 PRESSAVG: 41593000 64.8615 47.8149 4.44289 47.8149 -54.655 -64.9893 4.44289 -64.9893 5.78848 GPRESSAVG: 41593000 65.1485 47.5363 3.88006 45.8635 -55.2449 -68.9403 4.47123 -63.0663 5.23 TIMING: 41593000 CPU: 5721.97, 0.00860188/step Wall: 5721.97, 0.00860189/step, 20.0878 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41593000 1864.7047 10364.9574 6817.0722 68.6347 -67803.2452 -580.4962 0.0000 0.0000 21951.5362 -27316.8362 310.2082 -49268.3724 -27149.2351 310.2565 19.0727 56.3088 311027.3080 5.3317 5.0445 PRESSURE: 41593500 191.172 369.704 120.857 369.704 -403.666 -39.0976 120.857 -39.0976 -104.389 GPRESSURE: 41593500 37.1093 348.112 -87.3619 312.638 -256.992 -97.8131 110.565 27.0838 -35.013 PRESSAVG: 41593500 -31.7491 52.6251 -13.9306 52.6251 57.6069 21.4168 -13.9306 21.4168 27.2222 GPRESSAVG: 41593500 -30.1878 51.6872 -13.1227 50.4145 59.8838 24.7734 -14.4747 18.5869 27.8004 TIMING: 41593500 CPU: 5726.3, 0.00866727/step Wall: 5726.3, 0.00866727/step, 20.2393 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41593500 1867.9375 10189.2445 6776.9829 76.9930 -67759.9782 -618.6245 0.0000 0.0000 21986.8505 -27480.5944 310.7073 -49467.4448 -27303.1549 308.9120 -105.6278 -84.9654 311188.6983 17.6933 19.1654 LDB: ============= START OF LOAD BALANCING ============== 5731.96 LDB: ============== END OF LOAD BALANCING =============== 5731.96 LDB: =============== DONE WITH MIGRATION ================ 5731.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5732.3 LDB: Largest compute 952 load 0.040536 is 13.7% of average load 0.295319 LDB: Average compute 0.010178 is 3.4% of average load 0.295319 LDB: TIME 5732.3 LOAD: AVG 0.295319 MAX 0.323079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5732.3 LOAD: AVG 0.295319 MAX 0.323079 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5732.3 LOAD: AVG 0.295319 MAX 0.31054 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5732.31 LDB: =============== DONE WITH MIGRATION ================ 5732.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41594000 -136.597 200.423 457.877 200.423 -6.31968 533.797 457.877 533.797 734.245 GPRESSURE: 41594000 -184.219 52.3982 555.329 -16.869 94.1384 494.978 488.777 507.325 672.642 PRESSAVG: 41594000 10.4058 43.642 34.2668 43.642 58.5752 -48.0199 34.2668 -48.0199 -22.5578 GPRESSAVG: 41594000 10.2786 42.0884 36.8685 42.6887 58.112 -49.0705 35.1624 -47.3143 -21.6362 TIMING: 41594000 CPU: 5730.58, 0.00855899/step Wall: 5730.58, 0.00855899/step, 19.9852 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41594000 1814.2914 10414.3407 6773.3922 80.0978 -67875.1064 -572.6000 0.0000 0.0000 22072.4760 -27293.1082 311.9173 -49365.5842 -27121.4620 308.8160 197.1093 194.1873 311699.4207 15.4744 15.5848 PRESSURE: 41594500 197.497 -17.0402 -106.399 -17.0402 413.188 -443.899 -106.399 -443.899 156.652 GPRESSURE: 41594500 292.878 84.4996 -137.812 -31.9445 246.215 -373.378 -132.975 -252.929 261.639 PRESSAVG: 41594500 -71.3254 44.5832 -7.06841 44.5832 48.3657 -49.4241 -7.06841 -49.4241 -9.52686 GPRESSAVG: 41594500 -70.6659 46.6395 -8.29833 47.6319 48.0944 -49.0307 -6.78957 -49.6968 -8.78968 TIMING: 41594500 CPU: 5734.86, 0.00855734/step Wall: 5734.86, 0.00855734/step, 19.9802 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41594500 1825.0179 10416.9117 6840.2910 89.3027 -68274.2884 -303.3843 0.0000 0.0000 21939.7327 -27466.4165 310.0414 -49406.1493 -27291.4679 310.0440 255.7791 266.9109 311610.2638 -10.8289 -10.4537 WRITING COORDINATES TO DCD FILE AT STEP 41595000 WRITING COORDINATES TO RESTART FILE AT STEP 41595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41595000 -405.446 526.093 29.8436 526.093 -611.225 -39.3736 29.8436 -39.3736 369.725 GPRESSURE: 41595000 -251.428 458.615 103.742 531.628 -608.717 -12.3385 10.0181 -0.676313 270.328 PRESSAVG: 41595000 -70.9006 7.09269 -30.9505 7.09269 38.1362 1.91393 -30.9505 1.91393 19.7492 GPRESSAVG: 41595000 -71.0617 4.53004 -29.8105 6.66322 38.0202 0.418837 -32.8564 0.896029 20.1591 TIMING: 41595000 CPU: 5739.12, 0.00853145/step Wall: 5739.12, 0.00853145/step, 19.9186 hours remaining, 3802.742188 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: 41595000 1824.1656 10464.6129 6852.3253 84.3999 -67585.0298 -765.1528 0.0000 0.0000 21696.3558 -27428.3232 306.6022 -49124.6790 -27254.0327 309.3846 -215.6484 -196.6057 311564.8042 -4.3384 -4.2942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41595000 PRESSURE: 41595500 -64.7265 -273.313 -117.615 -273.313 10.9263 -439.211 -117.615 -439.211 -73.3533 GPRESSURE: 41595500 -9.93525 -228.226 216.427 -277.601 46.2052 -534.828 -29.5169 -411.376 -49.0674 PRESSAVG: 41595500 -90.0595 15.9785 30.6448 15.9785 77.0235 -40.3171 30.6448 -40.3171 10.2872 GPRESSAVG: 41595500 -89.5659 17.4487 30.8894 14.7027 75.944 -40.7731 31.4899 -37.5833 11.7654 TIMING: 41595500 CPU: 5743.4, 0.0085557/step Wall: 5743.4, 0.0085557/step, 19.974 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41595500 1904.9460 10392.7322 6785.1652 80.2180 -67857.1532 -472.6549 0.0000 0.0000 21820.8677 -27345.8789 308.3617 -49166.7466 -27177.6478 308.6118 -42.3845 -4.2658 312123.0071 -0.9163 -0.6189 LDB: ============= START OF LOAD BALANCING ============== 5745.64 LDB: ============== END OF LOAD BALANCING =============== 5745.64 LDB: =============== DONE WITH MIGRATION ================ 5745.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5745.99 LDB: Largest compute 137 load 0.040101 is 13.4% of average load 0.299277 LDB: Average compute 0.010165 is 3.4% of average load 0.299277 LDB: TIME 5745.99 LOAD: AVG 0.299277 MAX 0.323002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5745.99 LOAD: AVG 0.299277 MAX 0.323002 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5746 LOAD: AVG 0.299277 MAX 0.315082 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5746 LDB: =============== DONE WITH MIGRATION ================ 5746 Info: useSync: 1 useProxySync: 0 PRESSURE: 41596000 -292.283 -39.3303 -7.48703 -39.3303 -179.321 -209.071 -7.48703 -209.071 -122.116 GPRESSURE: 41596000 -313.085 16.442 -95.6904 22.683 -65.5179 -228.704 -209.878 -209.71 -148.046 PRESSAVG: 41596000 -34.6998 80.6054 14.2417 80.6054 72.3577 -38.5713 14.2417 -38.5713 1.13689 GPRESSAVG: 41596000 -35.2018 79.98 14.8513 79.4834 71.5626 -37.8288 11.271 -38.53 0.836264 TIMING: 41596000 CPU: 5747.71, 0.00862163/step Wall: 5747.71, 0.00862163/step, 20.1267 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41596000 1793.2507 10292.1210 6822.0925 76.8573 -67719.8179 -670.4549 0.0000 0.0000 21979.2845 -27426.6668 310.6004 -49405.9513 -27255.4344 309.1905 -197.9064 -175.5498 310537.5718 12.9316 12.3990 PRESSURE: 41596500 9.48687 -369.553 28.144 -369.553 -309.449 -59.2923 28.144 -59.2923 -92.9069 GPRESSURE: 41596500 -62.4765 -273.763 34.8907 -336.377 -220.885 -103.583 102.912 -105.05 -72.41 PRESSAVG: 41596500 -0.349086 62.8518 -30.6165 62.8518 0.829159 -38.7406 -30.6165 -38.7406 16.3885 GPRESSAVG: 41596500 1.38686 62.9749 -32.3171 63.7729 1.65673 -39.9155 -28.2668 -38.9074 17.7047 TIMING: 41596500 CPU: 5752, 0.00857278/step Wall: 5752, 0.00857278/step, 20.0115 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41596500 1866.1365 10299.3383 6829.4822 83.3851 -67863.7294 -582.5185 0.0000 0.0000 21990.1158 -27377.7900 310.7534 -49367.9058 -27206.1265 310.2410 -130.9564 -118.5905 311331.3088 5.6229 6.9161 PRESSURE: 41597000 777.178 -169.797 131.478 -169.797 627.851 -68.5968 131.478 -68.5968 -82.7643 GPRESSURE: 41597000 748.4 -232.562 184.57 -301.462 458.366 15.4678 148.385 -75.9334 156.366 PRESSAVG: 41597000 -94.9134 80.6686 -84.6777 80.6686 20.0288 -43.9373 -84.6777 -43.9373 -23.6086 GPRESSAVG: 41597000 -94.1352 81.14 -84.1123 81.2426 16.8468 -42.5657 -83.4785 -43.6976 -22.5274 TIMING: 41597000 CPU: 5756.21, 0.00842519/step Wall: 5756.21, 0.00842518/step, 19.6658 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41597000 1835.8394 10356.3979 6823.8584 80.4619 -67884.1791 -516.4760 0.0000 0.0000 21954.5252 -27349.5723 310.2505 -49304.0975 -27175.6477 309.3250 440.7550 454.3772 310767.3673 -32.8311 -33.2719 LDB: ============= START OF LOAD BALANCING ============== 5759.29 LDB: ============== END OF LOAD BALANCING =============== 5759.29 LDB: =============== DONE WITH MIGRATION ================ 5759.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5759.65 LDB: Largest compute 388 load 0.037304 is 12.2% of average load 0.306845 LDB: Average compute 0.010234 is 3.3% of average load 0.306845 LDB: TIME 5759.65 LOAD: AVG 0.306845 MAX 0.333537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5759.65 LOAD: AVG 0.306845 MAX 0.333537 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5759.66 LOAD: AVG 0.306845 MAX 0.323334 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5759.66 LDB: =============== DONE WITH MIGRATION ================ 5759.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41597500 721.821 -161.98 85.1917 -161.98 302.734 66.282 85.1917 66.282 -100.302 GPRESSURE: 41597500 628.631 3.22356 37.5647 -34.4708 326.606 39.0458 162.659 35.2073 81.3422 PRESSAVG: 41597500 8.87915 -0.445711 -29.21 -0.445711 -1.88653 20.4758 -29.21 20.4758 22.1514 GPRESSAVG: 41597500 7.21759 -0.195981 -29.1222 -1.14407 -1.67875 19.0552 -26.8407 20.3185 21.8485 TIMING: 41597500 CPU: 5760.5, 0.00858024/step Wall: 5760.5, 0.00858024/step, 20.0265 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41597500 1862.6993 10390.4739 6817.8972 71.8455 -67877.9222 -599.4531 0.0000 0.0000 21814.3510 -27520.1084 308.2696 -49334.4594 -27353.9426 309.8966 308.0843 345.5262 310083.2896 9.7147 9.1291 PRESSURE: 41598000 415.229 413.097 -567.873 413.097 -5.18693 -591.625 -567.873 -591.625 -200.156 GPRESSURE: 41598000 480.545 407.781 -527.701 281.528 80.4587 -437.9 -340.669 -471.648 -350.553 PRESSAVG: 41598000 48.8461 -6.19797 -8.71119 -6.19797 10.2134 16.7098 -8.71119 16.7098 16.4799 GPRESSAVG: 41598000 49.3887 -5.59562 -9.41991 -5.97121 11.4181 15.5659 -10.5571 14.5754 17.8027 TIMING: 41598000 CPU: 5764.8, 0.00860207/step Wall: 5764.8, 0.00860207/step, 20.0763 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41598000 1905.4533 10427.7103 6768.4989 90.6610 -67592.2127 -854.3070 0.0000 0.0000 21841.8526 -27412.3437 308.6582 -49254.1962 -27244.5671 308.8433 69.9619 70.1503 311459.1430 25.1798 26.2032 PRESSURE: 41598500 104.801 507.524 387.914 507.524 -398.777 174.574 387.914 174.574 -351.023 GPRESSURE: 41598500 78.0727 326.189 479.699 587.496 -307.325 129.836 392.851 -137.839 -443.971 PRESSAVG: 41598500 12.9193 12.0966 42.987 12.0966 26.3162 29.4236 42.987 29.4236 -13.6179 GPRESSAVG: 41598500 13.298 9.02871 43.5157 12.4905 25.1599 31.0285 43.8746 28.3811 -14.4498 TIMING: 41598500 CPU: 5769.1, 0.00859116/step Wall: 5769.1, 0.00859116/step, 20.0496 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41598500 1891.8688 10446.6331 6796.0180 78.6256 -67867.5033 -777.3007 0.0000 0.0000 21997.9155 -27433.7430 310.8637 -49431.6585 -27253.9327 309.9129 -215.0000 -224.4075 310056.4036 8.5392 8.0027 LDB: ============= START OF LOAD BALANCING ============== 5773.04 LDB: ============== END OF LOAD BALANCING =============== 5773.04 LDB: =============== DONE WITH MIGRATION ================ 5773.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5773.39 LDB: Largest compute 754 load 0.038427 is 12.7% of average load 0.301638 LDB: Average compute 0.010237 is 3.4% of average load 0.301638 LDB: TIME 5773.39 LOAD: AVG 0.301638 MAX 0.324395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5773.4 LOAD: AVG 0.301638 MAX 0.324395 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5773.4 LOAD: AVG 0.301638 MAX 0.318065 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5773.4 LDB: =============== DONE WITH MIGRATION ================ 5773.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41599000 191.086 -10.5879 -128.39 -10.5879 -342.891 -86.2248 -128.39 -86.2248 220.893 GPRESSURE: 41599000 -54.8073 -153.783 -170.582 72.4026 -174.833 4.81119 -100.262 158.571 317.324 PRESSAVG: 41599000 -50.6523 23.4189 33.1459 23.4189 2.16363 -9.07431 33.1459 -9.07431 1.9091 GPRESSAVG: 41599000 -49.514 25.7083 32.6351 23.1855 2.91459 -8.6956 34.2733 -5.83252 2.45311 TIMING: 41599000 CPU: 5773.39, 0.0085848/step Wall: 5773.39, 0.0085848/step, 20.0336 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41599000 1878.7731 10410.2956 6876.1723 85.5870 -67532.7758 -801.2186 0.0000 0.0000 21891.9884 -27191.1781 309.3667 -49083.1665 -27027.2717 309.6787 23.0293 29.2277 311971.0205 -15.5265 -14.7154 PRESSURE: 41599500 -143.026 -7.76198 -143.6 -7.76198 -198.556 -71.2716 -143.6 -71.2716 163.908 GPRESSURE: 41599500 -188.981 51.0689 -235.098 -38.2214 -139.356 -75.2178 -202.807 -71.1507 128.923 PRESSAVG: 41599500 -83.9325 32.1517 10.0579 32.1517 80.5977 35.2398 10.0579 35.2398 -20.7524 GPRESSAVG: 41599500 -84.4649 30.845 10.2784 34.1556 78.96 33.3287 12.1916 35.6533 -19.1479 TIMING: 41599500 CPU: 5777.64, 0.00849088/step Wall: 5777.64, 0.00849088/step, 19.8132 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41599500 1867.3555 10326.8961 6843.4051 88.2539 -67623.2037 -650.0021 0.0000 0.0000 21775.8404 -27371.4549 307.7254 -49147.2952 -27206.2055 310.0832 -59.2246 -66.4715 311087.6767 -8.0291 -8.2176 WRITING COORDINATES TO DCD FILE AT STEP 41600000 WRITING COORDINATES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600000 -133.132 -183.069 -176.872 -183.069 3.20311 -497.426 -176.872 -497.426 197.156 GPRESSURE: 41600000 -185.15 -98.7929 -95.1112 9.24567 8.504 -499.915 -142.065 -467.113 288.621 PRESSAVG: 41600000 -10.5618 62.6984 64.4392 62.6984 50.4768 -73.9845 64.4392 -73.9845 47.6476 GPRESSAVG: 41600000 -9.36814 64.0311 67.4711 62.1738 50.2573 -75.9823 64.6642 -74.4998 46.2239 TIMING: 41600000 CPU: 5781.87, 0.0084702/step Wall: 5781.87, 0.0084702/step, 19.7638 hours remaining, 3802.742188 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: 41600000 1835.7408 10366.5815 6839.8210 100.9957 -67474.0848 -782.7525 0.0000 0.0000 22105.7106 -27007.9877 312.3870 -49113.6983 -26828.4812 310.4678 22.4090 37.3249 312505.9645 29.1875 29.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41600000 LDB: ============= START OF LOAD BALANCING ============== 5786.64 LDB: ============== END OF LOAD BALANCING =============== 5786.64 LDB: =============== DONE WITH MIGRATION ================ 5786.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5786.98 LDB: Largest compute 143 load 0.042002 is 14.1% of average load 0.298421 LDB: Average compute 0.010205 is 3.4% of average load 0.298421 LDB: TIME 5786.98 LOAD: AVG 0.298421 MAX 0.321318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5786.98 LOAD: AVG 0.298421 MAX 0.321318 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5786.98 LOAD: AVG 0.298421 MAX 0.314692 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5786.98 LDB: =============== DONE WITH MIGRATION ================ 5786.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41600500 519.17 -289.968 -110.06 -289.968 -249.913 -158.009 -110.06 -158.009 -339.417 GPRESSURE: 41600500 352.946 -340.733 -72.6843 -39.5215 -139.833 -278.942 107.785 -150.194 -256.986 PRESSAVG: 41600500 -6.2968 50.7358 18.4424 50.7358 21.5453 -28.3227 18.4424 -28.3227 4.05757 GPRESSAVG: 41600500 -6.64107 51.0254 14.3648 51.9529 24.0259 -28.515 18.3599 -27.4765 5.39088 TIMING: 41600500 CPU: 5786.12, 0.00850119/step Wall: 5786.12, 0.00850119/step, 19.8349 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41600500 1887.9080 10379.1518 6813.8326 90.1992 -67546.2027 -598.7954 0.0000 0.0000 21857.1951 -27116.7113 308.8751 -48973.9064 -26947.9557 310.8899 -23.3865 -14.6243 312855.5772 6.4353 7.5919 PRESSURE: 41601000 359.411 142.641 -49.4094 142.641 -20.1486 -276.784 -49.4094 -276.784 -269.93 GPRESSURE: 41601000 344.918 180.871 19.6934 78.4399 38.6586 -175.981 90.4515 -197.644 -270.476 PRESSAVG: 41601000 -12.1855 -12.1013 33.6917 -12.1013 76.8015 -58.6309 33.6917 -58.6309 -21.0223 GPRESSAVG: 41601000 -13.1023 -10.3505 34.1999 -11.7083 75.5857 -55.8456 32.6618 -59.0443 -21.0453 TIMING: 41601000 CPU: 5790.38, 0.00851345/step Wall: 5790.38, 0.00851345/step, 19.8624 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41601000 1819.0479 10378.0877 6854.6854 79.5179 -67708.8616 -456.3386 0.0000 0.0000 22063.2747 -26970.5867 311.7873 -49033.8614 -26803.2629 311.1938 23.1108 37.7003 313186.1624 14.5312 13.8127 PRESSURE: 41601500 -450.441 -93.6087 -140.971 -93.6087 147.835 -312.2 -140.971 -312.2 441.27 GPRESSURE: 41601500 -473.198 28.1783 -38.4762 235.299 200.382 -405.695 -93.6024 -241.054 433.288 PRESSAVG: 41601500 -58.53 62.0259 40.1623 62.0259 44.6007 -24.7332 40.1623 -24.7332 -19.4159 GPRESSAVG: 41601500 -58.4877 63.6142 41.2911 62.5332 43.522 -27.846 39.3872 -25.003 -18.5601 TIMING: 41601500 CPU: 5794.62, 0.00848601/step Wall: 5794.62, 0.00848601/step, 19.7972 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41601500 1820.5555 10299.8339 6834.5700 95.0224 -67736.5309 -604.8815 0.0000 0.0000 22106.3039 -27185.1267 312.3953 -49291.4306 -27005.7680 311.4633 46.2213 53.4903 311212.0364 -11.1151 -11.1753 LDB: ============= START OF LOAD BALANCING ============== 5800.27 LDB: ============== END OF LOAD BALANCING =============== 5800.27 LDB: =============== DONE WITH MIGRATION ================ 5800.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5800.61 LDB: Largest compute 754 load 0.040063 is 13.4% of average load 0.298220 LDB: Average compute 0.010219 is 3.4% of average load 0.298220 LDB: TIME 5800.62 LOAD: AVG 0.29822 MAX 0.321481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5800.62 LOAD: AVG 0.29822 MAX 0.321481 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5800.62 LOAD: AVG 0.29822 MAX 0.314539 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5800.62 LDB: =============== DONE WITH MIGRATION ================ 5800.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41602000 -909.692 -109.403 114.797 -109.403 -220.811 25.9686 114.797 25.9686 -587.231 GPRESSURE: 41602000 -1064.73 -92.3859 131.169 -63.3855 25.1466 23.666 -71.7019 -125.438 -573.2 PRESSAVG: 41602000 -112.545 10.27 -31.7532 10.27 93.6772 -27.1554 -31.7532 -27.1554 8.02193 GPRESSAVG: 41602000 -112.835 8.51121 -30.3502 9.89924 93.564 -26.5695 -30.536 -24.878 8.57348 TIMING: 41602000 CPU: 5798.9, 0.00855463/step Wall: 5798.9, 0.00855463/step, 19.956 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41602000 1910.2176 10434.8147 6887.5297 85.3067 -67556.2004 -715.4110 0.0000 0.0000 21884.9366 -27068.8060 309.2671 -48953.7427 -26896.9697 311.1681 -572.5782 -537.5943 312126.1087 -3.6153 -3.5659 PRESSURE: 41602500 368.253 -140.242 -451.946 -140.242 292.877 4.23719 -451.946 4.23719 347.346 GPRESSURE: 41602500 267.136 -99.9903 -328.481 -176.399 515.642 199.199 -420.498 117.187 336.402 PRESSAVG: 41602500 -113.567 59.1099 32.2922 59.1099 96.6731 -75.9269 32.2922 -75.9269 18.581 GPRESSAVG: 41602500 -112.414 59.2754 31.0127 58.9299 95.2857 -76.6504 33.1111 -74.3822 19.9411 TIMING: 41602500 CPU: 5803.17, 0.00853936/step Wall: 5803.17, 0.00853936/step, 19.9193 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41602500 1859.0406 10475.8159 6802.2346 90.2934 -67805.0492 -562.3635 0.0000 0.0000 22110.0339 -27029.9943 312.4481 -49140.0282 -26856.3185 311.0785 336.1585 373.0598 309673.5112 0.5625 0.9376 PRESSURE: 41603000 -420.463 54.4986 82.3931 54.4986 -55.4929 377.467 82.3931 377.467 201.398 GPRESSURE: 41603000 -444.576 82.8333 217.631 87.894 -43.3133 460.47 192.56 430.362 253.657 PRESSAVG: 41603000 -117.933 33.5339 -2.58509 33.5339 118.05 25.4869 -2.58509 25.4869 4.21907 GPRESSAVG: 41603000 -118.843 30.7458 -3.36507 32.8656 118.544 24.651 -1.38985 25.0245 2.55177 TIMING: 41603000 CPU: 5807.4, 0.00847458/step Wall: 5807.4, 0.00847458/step, 19.7669 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41603000 1845.3305 10415.1079 6819.0647 76.8249 -67633.7987 -601.1130 0.0000 0.0000 22080.1255 -26998.4582 312.0254 -49078.5837 -26825.2717 311.1941 -91.5192 -78.0774 311743.0316 1.4453 0.7508 PRESSURE: 41603500 -196.316 -172.095 74.9874 -172.095 259.777 179.669 74.9874 179.669 -499.302 GPRESSURE: 41603500 -212.282 -300.139 -26.7683 -154.856 200.672 304.073 19.3358 -18.7673 -430.717 PRESSAVG: 41603500 -72.0354 -36.9243 -48.3545 -36.9243 74.7445 26.2217 -48.3545 26.2217 -23.2116 GPRESSAVG: 41603500 -72.5978 -35.2904 -47.3212 -38.4545 74.9349 25.9124 -48.4506 23.7784 -25.554 TIMING: 41603500 CPU: 5811.71, 0.00861008/step Wall: 5811.71, 0.00861008/step, 20.0818 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41603500 1921.3469 10347.2698 6814.0142 76.2938 -67841.4383 -594.8818 0.0000 0.0000 21974.1433 -27303.2522 310.5277 -49277.3955 -27128.8580 311.4763 -145.2805 -147.4425 310400.1255 -6.8341 -7.7390 LDB: ============= START OF LOAD BALANCING ============== 5813.95 LDB: ============== END OF LOAD BALANCING =============== 5813.95 LDB: =============== DONE WITH MIGRATION ================ 5813.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5814.29 LDB: Largest compute 131 load 0.038291 is 12.9% of average load 0.296958 LDB: Average compute 0.010214 is 3.4% of average load 0.296958 LDB: TIME 5814.3 LOAD: AVG 0.296958 MAX 0.321228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5814.3 LOAD: AVG 0.296958 MAX 0.321228 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5814.3 LOAD: AVG 0.296958 MAX 0.312818 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5814.3 LDB: =============== DONE WITH MIGRATION ================ 5814.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41604000 9.88895 358.955 155.226 358.955 448.045 -36.8455 155.226 -36.8455 510.94 GPRESSURE: 41604000 98.9065 445.914 70.276 383.458 421.563 34.2385 297.387 -165.345 503.905 PRESSAVG: 41604000 -88.8703 5.27985 32.3874 5.27985 65.3615 -39.5532 32.3874 -39.5532 14.9337 GPRESSAVG: 41604000 -86.2423 5.29556 31.5076 9.14048 65.9142 -39.3884 32.9888 -39.7665 13.8638 TIMING: 41604000 CPU: 5815.99, 0.0085639/step Wall: 5815.99, 0.0085639/step, 19.9729 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41604000 1866.9542 10233.0699 6879.6166 85.5215 -68052.3920 -465.5473 0.0000 0.0000 21975.3739 -27477.4031 310.5451 -49452.7770 -27305.4004 309.7727 322.9580 341.4580 310205.0129 -2.8584 -2.1548 PRESSURE: 41604500 -295.829 208.263 -311.653 208.263 -236.712 129.011 -311.653 129.011 -109.962 GPRESSURE: 41604500 -235.063 278.835 -183.672 144.028 -273.54 158.74 -392.139 148.976 -64.3533 PRESSAVG: 41604500 -56.3472 19.2323 18.7848 19.2323 109.304 13.41 18.7848 13.41 0.159945 GPRESSAVG: 41604500 -58.1055 17.9482 17.9557 17.388 109.404 10.3767 19.0357 14.7173 -0.572671 TIMING: 41604500 CPU: 5820.26, 0.00853506/step Wall: 5820.26, 0.00853506/step, 19.9045 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41604500 1917.3158 10226.4237 6880.4377 77.5698 -67989.1875 -766.5824 0.0000 0.0000 22128.6284 -27525.3946 312.7108 -49654.0230 -27349.0646 309.0362 -214.1675 -190.9852 309803.0952 17.7057 16.9085 WRITING COORDINATES TO DCD FILE AT STEP 41605000 WRITING COORDINATES TO RESTART FILE AT STEP 41605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41605000 301.602 187.064 -179.688 187.064 136.444 -302.522 -179.688 -302.522 252.259 GPRESSURE: 41605000 336.982 235.659 -179.027 33.5132 173.352 -255.558 -100.489 -299.383 288.496 PRESSAVG: 41605000 -58.8851 10.7865 16.0914 10.7865 57.0593 -26.8796 16.0914 -26.8796 23.4664 GPRESSAVG: 41605000 -62.2628 7.9518 18.7383 9.20541 60.3384 -25.6104 15.0521 -28.0655 24.3067 TIMING: 41605000 CPU: 5824.55, 0.00858963/step Wall: 5824.55, 0.00858963/step, 20.0305 hours remaining, 3802.742188 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: 41605000 1873.5827 10344.6709 6863.7432 85.6532 -67881.1748 -565.4315 0.0000 0.0000 21949.1766 -27329.7797 310.1749 -49278.9563 -27153.0682 310.6058 230.1017 266.2768 310508.9171 7.2135 7.4608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41605000 LDB: ============= START OF LOAD BALANCING ============== 5827.66 LDB: ============== END OF LOAD BALANCING =============== 5827.66 LDB: =============== DONE WITH MIGRATION ================ 5827.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5828 LDB: Largest compute 754 load 0.041851 is 14.1% of average load 0.296634 LDB: Average compute 0.010195 is 3.4% of average load 0.296634 LDB: TIME 5828 LOAD: AVG 0.296634 MAX 0.317633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5828 LOAD: AVG 0.296634 MAX 0.317633 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5828 LOAD: AVG 0.296634 MAX 0.312834 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5828.01 LDB: =============== DONE WITH MIGRATION ================ 5828.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41605500 -441.276 -176.134 120.614 -176.134 -636.248 48.5067 120.614 48.5067 -466.305 GPRESSURE: 41605500 -473.523 -160.876 55.1439 -120.609 -622.262 -187.158 138.564 -1.41166 -345.974 PRESSAVG: 41605500 -27.6387 28.4489 19.1018 28.4489 16.8305 11.526 19.1018 11.526 -10.9356 GPRESSAVG: 41605500 -27.2128 28.7538 16.9991 27.7632 14.1561 12.0136 18.333 13.4778 -11.4805 TIMING: 41605500 CPU: 5828.83, 0.00855884/step Wall: 5828.83, 0.00855884/step, 19.9576 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41605500 1804.1633 10249.6852 6836.2639 72.4923 -67655.2135 -674.5024 0.0000 0.0000 21754.1445 -27612.9667 307.4188 -49367.1112 -27436.9317 309.1428 -514.6096 -480.5862 311516.2965 -7.2480 -8.1791 PRESSURE: 41606000 -92.8378 -456.16 -57.9844 -456.16 128.762 78.4404 -57.9844 78.4404 373.942 GPRESSURE: 41606000 -30.4481 -195.82 -34.3754 -323.167 143.551 -96.8761 -71.6992 56.1001 319.911 PRESSAVG: 41606000 40.7253 -16.0838 37.0017 -16.0838 -28.9471 23.567 37.0017 23.567 27.1265 GPRESSAVG: 41606000 41.6064 -14.9899 39.1821 -14.2457 -29.5763 23.7733 38.1973 25.9311 27.2119 TIMING: 41606000 CPU: 5833.07, 0.00847989/step Wall: 5833.07, 0.00847989/step, 19.7723 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41606000 1847.7981 10174.5173 6913.6550 93.2580 -68026.8569 -530.5815 0.0000 0.0000 21890.5461 -27637.6640 309.3464 -49528.2101 -27451.6176 308.2823 136.6221 144.3380 311491.4304 12.9682 13.0807 PRESSURE: 41606500 -16.6736 139.852 -191.611 139.852 -847.951 -123.276 -191.611 -123.276 -763.853 GPRESSURE: 41606500 -114.177 132.577 -167.324 36.7175 -807.499 -46.1064 -154.591 -302.493 -655.554 PRESSAVG: 41606500 -30.3052 31.9706 57.2736 31.9706 56.7791 2.20444 57.2736 2.20444 4.5981 GPRESSAVG: 41606500 -30.898 31.4164 57.6778 33.4105 55.8994 1.15343 58.9951 -0.658214 4.26622 TIMING: 41606500 CPU: 5837.38, 0.00862048/step Wall: 5837.38, 0.00862048/step, 20.0989 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41606500 1831.1420 10341.0344 6876.0644 84.7094 -67626.4250 -871.8663 0.0000 0.0000 21806.6241 -27558.7170 308.1604 -49365.3411 -27388.4600 308.7510 -542.8258 -525.7434 311513.4422 10.3573 9.7559 LDB: ============= START OF LOAD BALANCING ============== 5841.33 LDB: ============== END OF LOAD BALANCING =============== 5841.33 LDB: =============== DONE WITH MIGRATION ================ 5841.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5841.68 LDB: Largest compute 138 load 0.039288 is 13.3% of average load 0.294896 LDB: Average compute 0.010162 is 3.4% of average load 0.294896 LDB: TIME 5841.68 LOAD: AVG 0.294896 MAX 0.327034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5841.68 LOAD: AVG 0.294896 MAX 0.327034 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5841.68 LOAD: AVG 0.294896 MAX 0.310861 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5841.69 LDB: =============== DONE WITH MIGRATION ================ 5841.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41607000 -353.44 309.466 -167.254 309.466 -40.2965 244.614 -167.254 244.614 474.631 GPRESSURE: 41607000 -219.983 314.178 -141.257 331.423 -165.126 269.237 -283.69 269.497 489.803 PRESSAVG: 41607000 -53.2636 52.9205 40.1569 52.9205 64.9876 17.1525 40.1569 17.1525 -8.28454 GPRESSAVG: 41607000 -53.5747 51.995 40.1022 54.5361 65.2869 16.1512 39.1704 17.6913 -8.35714 TIMING: 41607000 CPU: 5841.65, 0.00853889/step Wall: 5841.65, 0.00853889/step, 19.9075 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41607000 1868.3434 10359.3785 6817.0877 83.9694 -67610.0411 -652.9772 0.0000 0.0000 21877.0801 -27257.1591 309.1561 -49134.2392 -27086.2464 309.2864 26.9649 34.8983 313185.4612 1.1465 1.1183 PRESSURE: 41607500 -574.749 -135.607 283.949 -135.607 -138.916 324.484 283.949 324.484 -127.181 GPRESSURE: 41607500 -581.498 -168.86 412.571 -142.044 -36.7443 238.434 187.143 285.269 -187.773 PRESSAVG: 41607500 14.9347 82.9213 6.04626 82.9213 26.1166 14.889 6.04626 14.889 6.61534 GPRESSAVG: 41607500 15.2059 81.7149 4.93151 81.3798 23.5481 13.9671 5.88503 15.2746 6.60335 TIMING: 41607500 CPU: 5845.89, 0.00846992/step Wall: 5845.89, 0.00846991/step, 19.7455 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41607500 1889.2655 10317.1262 6851.9938 78.2709 -67482.7156 -716.6037 0.0000 0.0000 21956.6621 -27106.0007 310.2807 -49062.6628 -26943.6956 311.0763 -280.2820 -268.6717 312656.8835 15.8889 15.1191 PRESSURE: 41608000 512.805 323.972 -243.646 323.972 -283.855 -535.554 -243.646 -535.554 -133.072 GPRESSURE: 41608000 540.528 308.198 -291.894 457.377 -172.961 -226.755 -285.279 -497.684 -179.987 PRESSAVG: 41608000 -7.71829 -6.49229 -60.8405 -6.49229 -7.64176 -8.48156 -60.8405 -8.48156 10.5494 GPRESSAVG: 41608000 -8.18992 -6.934 -62.0701 -4.65248 -6.69109 -9.33131 -59.9173 -8.93092 9.92348 TIMING: 41608000 CPU: 5850.16, 0.0085478/step Wall: 5850.16, 0.00854781/step, 19.9259 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41608000 1871.3453 10347.8496 6825.8727 79.4582 -67528.1500 -565.2051 0.0000 0.0000 21879.5240 -27089.3054 309.1906 -48968.8293 -26921.4397 310.5696 31.9594 62.5268 313466.2027 -1.6036 -1.6525 LDB: ============= START OF LOAD BALANCING ============== 5854.95 LDB: ============== END OF LOAD BALANCING =============== 5854.95 LDB: =============== DONE WITH MIGRATION ================ 5854.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5855.29 LDB: Largest compute 754 load 0.038340 is 12.9% of average load 0.296611 LDB: Average compute 0.010148 is 3.4% of average load 0.296611 LDB: TIME 5855.29 LOAD: AVG 0.296611 MAX 0.319973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5855.29 LOAD: AVG 0.296611 MAX 0.319973 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5855.3 LOAD: AVG 0.296611 MAX 0.312577 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5855.3 LDB: =============== DONE WITH MIGRATION ================ 5855.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41608500 292.575 -70.6291 145.465 -70.6291 57.6052 -175.39 145.465 -175.39 -307.236 GPRESSURE: 41608500 361.305 100.033 118.671 2.33987 -126.303 -125.988 120.647 -379.212 -196.763 PRESSAVG: 41608500 29.6618 19.5235 22.3727 19.5235 -15.013 -26.6265 22.3727 -26.6265 16.3706 GPRESSAVG: 41608500 33.5713 19.4873 22.6316 18.4823 -15.3816 -26.625 21.3714 -26.5184 15.8762 TIMING: 41608500 CPU: 5854.43, 0.00854254/step Wall: 5854.43, 0.00854254/step, 19.9124 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41608500 1854.5628 10382.7569 6826.8121 72.5166 -67529.1149 -577.0905 0.0000 0.0000 21964.3651 -27005.1919 310.3895 -48969.5570 -26821.5662 311.5232 14.3144 12.7465 312641.0340 10.3398 11.3553 PRESSURE: 41609000 -697.205 -159.42 -295.403 -159.42 -568.896 79.6712 -295.403 79.6712 -83.4542 GPRESSURE: 41609000 -621.04 136.045 -405.189 -336.092 -545.841 115.8 -330.915 -37.6166 -83.8847 PRESSAVG: 41609000 -55.8803 -2.72841 -35.5111 -2.72841 -2.83394 20.7994 -35.5111 20.7994 -21.7365 GPRESSAVG: 41609000 -56.8345 -3.70937 -36.0892 -3.0455 -2.83243 21.9169 -36.4181 18.9641 -21.0124 TIMING: 41609000 CPU: 5858.67, 0.00846911/step Wall: 5858.67, 0.00846911/step, 19.7401 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41609000 1892.7520 10366.7761 6839.5501 93.4909 -67766.3829 -470.4052 0.0000 0.0000 21940.4379 -27103.7810 310.0514 -49044.2189 -26935.2767 310.5197 -449.8519 -416.9219 312786.6261 -26.8169 -26.8931 PRESSURE: 41609500 -650.402 62.8393 -286.011 62.8393 -305.02 110.001 -286.011 110.001 474.657 GPRESSURE: 41609500 -531.882 94.1413 -202.392 -83.5238 -343.182 153.523 -264.958 -48.0473 409.451 PRESSAVG: 41609500 -57.1706 52.861 -47.5947 52.861 97.4051 -29.7223 -47.5947 -29.7223 43.2029 GPRESSAVG: 41609500 -57.3083 54.3086 -48.1473 54.1342 98.9554 -29.036 -47.6968 -30.6958 43.4269 TIMING: 41609500 CPU: 5862.93, 0.00853126/step Wall: 5862.93, 0.00853126/step, 19.8838 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41609500 1832.1575 10389.0333 6858.0648 73.8903 -67676.9348 -786.8895 0.0000 0.0000 21904.3057 -27406.3727 309.5408 -49310.6784 -27228.1027 310.3629 -160.2551 -155.2041 312282.7039 27.8125 28.3580 LDB: ============= START OF LOAD BALANCING ============== 5868.58 LDB: ============== END OF LOAD BALANCING =============== 5868.58 LDB: =============== DONE WITH MIGRATION ================ 5868.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5868.92 LDB: Largest compute 138 load 0.038847 is 13.2% of average load 0.295312 LDB: Average compute 0.010161 is 3.4% of average load 0.295312 LDB: TIME 5868.92 LOAD: AVG 0.295312 MAX 0.318582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5868.93 LOAD: AVG 0.295312 MAX 0.318582 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5868.93 LOAD: AVG 0.295312 MAX 0.311366 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5868.93 LDB: =============== DONE WITH MIGRATION ================ 5868.93 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41610000 WRITING COORDINATES TO RESTART FILE AT STEP 41610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41610000 -23.1657 136.81 -489.355 136.81 -451.155 -188.362 -489.355 -188.362 -107.382 GPRESSURE: 41610000 -28.6677 -117.638 -493.521 -20.8709 -331.18 -173.228 -399.186 -324.495 -234.94 PRESSAVG: 41610000 -57.9135 -19.5284 -16.2448 -19.5284 46.5005 -27.7931 -16.2448 -27.7931 -24.2569 GPRESSAVG: 41610000 -56.7242 -21.7115 -14.9079 -19.6203 47.9689 -29.1401 -16.5647 -27.268 -24.3978 TIMING: 41610000 CPU: 5867.21, 0.00856228/step Wall: 5867.21, 0.00856228/step, 19.9549 hours remaining, 3802.742188 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: 41610000 1849.8088 10382.5786 6776.3636 79.2599 -67879.6323 -615.5935 0.0000 0.0000 21905.3047 -27501.9101 309.5549 -49407.2148 -27335.0200 309.6325 -193.9009 -198.2627 312478.8622 -11.8900 -11.0511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41610000 PRESSURE: 41610500 -173.558 -60.9092 -362.086 -60.9092 415.519 151.418 -362.086 151.418 381.72 GPRESSURE: 41610500 -259.434 94.8802 -436.83 -169.479 482.98 253.729 -279.607 163.476 448.827 PRESSAVG: 41610500 36.8816 -23.9519 -46.2544 -23.9519 7.21014 -8.32364 -46.2544 -8.32364 -6.75907 GPRESSAVG: 41610500 35.3186 -24.5282 -48.3565 -26.2709 7.54329 -5.70366 -46.9364 -8.01017 -6.23154 TIMING: 41610500 CPU: 5871.48, 0.00853088/step Wall: 5871.48, 0.00853088/step, 19.8805 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41610500 1853.5763 10241.2639 6870.1578 81.6546 -67801.8777 -513.3311 0.0000 0.0000 21782.9750 -27485.5812 307.8262 -49268.5562 -27307.7330 309.4237 207.8936 224.1245 310380.4650 12.4442 12.2101 PRESSURE: 41611000 -217.63 290.268 -232.246 290.268 -57.7626 -10.6697 -232.246 -10.6697 -351.589 GPRESSURE: 41611000 -300.841 185.792 -154.833 384.545 -22.4583 12.3263 -206.304 -85.2548 -197.299 PRESSAVG: 41611000 32.5069 -16.2448 -12.6794 -16.2448 -42.1013 46.8997 -12.6794 46.8997 8.45667 GPRESSAVG: 41611000 31.981 -15.8253 -11.3784 -15.4871 -42.2782 46.9664 -12.0394 46.6152 7.91906 TIMING: 41611000 CPU: 5875.76, 0.00856887/step Wall: 5875.76, 0.00856887/step, 19.9678 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41611000 1870.8089 10283.5157 6840.8435 77.5551 -67532.9809 -752.9541 0.0000 0.0000 21925.5754 -27287.6365 309.8414 -49213.2119 -27113.1520 309.7928 -208.9938 -173.5330 311598.1525 -0.3792 -0.7927 PRESSURE: 41611500 329.05 197.783 -231.935 197.783 596.085 76.2972 -231.935 76.2972 -19.6615 GPRESSURE: 41611500 300.62 145.155 -364.561 45.3881 628.924 75.3744 -256.945 19.7865 22.2592 PRESSAVG: 41611500 33.5624 51.8719 -12.4313 51.8719 27.1876 -10.8623 -12.4313 -10.8623 32.5145 GPRESSAVG: 41611500 32.6047 49.5606 -14.4292 52.6353 27.5747 -11.7766 -13.6975 -8.94754 32.7575 TIMING: 41611500 CPU: 5880.03, 0.00852123/step Wall: 5880.03, 0.00852123/step, 19.8557 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41611500 1866.5881 10435.5108 6819.7617 89.5073 -67752.4828 -634.2372 0.0000 0.0000 21647.9436 -27527.4085 305.9180 -49175.3521 -27371.8981 309.5018 301.8242 317.2678 309809.4976 31.0882 30.9790 LDB: ============= START OF LOAD BALANCING ============== 5882.26 LDB: ============== END OF LOAD BALANCING =============== 5882.26 LDB: =============== DONE WITH MIGRATION ================ 5882.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5882.61 LDB: Largest compute 138 load 0.039362 is 13.3% of average load 0.297045 LDB: Average compute 0.010237 is 3.4% of average load 0.297045 LDB: TIME 5882.61 LOAD: AVG 0.297045 MAX 0.324542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5882.61 LOAD: AVG 0.297045 MAX 0.324542 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5882.61 LOAD: AVG 0.297045 MAX 0.313309 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5882.62 LDB: =============== DONE WITH MIGRATION ================ 5882.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41612000 145.298 249.706 102.987 249.706 190.653 -560.314 102.987 -560.314 448.682 GPRESSURE: 41612000 224.381 230.807 30.6383 337.253 197.828 -612.102 -96.3477 -423.103 425.608 PRESSAVG: 41612000 -48.9254 30.9994 -86.6507 30.9994 36.038 8.42586 -86.6507 8.42586 18.06 GPRESSAVG: 41612000 -49.3745 31.3258 -87.0738 29.1144 37.9905 9.43512 -85.5365 9.2342 18.1999 TIMING: 41612000 CPU: 5884.28, 0.008505/step Wall: 5884.28, 0.008505/step, 19.8166 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41612000 1769.4186 10300.9929 6773.1025 83.2716 -67835.4441 -513.2767 0.0000 0.0000 21969.2723 -27452.6629 310.4589 -49421.9352 -27274.3952 309.4257 261.5446 282.6058 310981.0244 1.7242 2.2720 PRESSURE: 41612500 128.538 -108.222 -407.15 -108.222 -943.875 -157.764 -407.15 -157.764 -933.569 GPRESSURE: 41612500 63.2363 -192.847 -352.276 -79.1581 -845.276 -2.02774 -404.178 -145.778 -969.162 PRESSAVG: 41612500 -41.2182 32.2283 -86.8778 32.2283 61.7226 -67.306 -86.8778 -67.306 3.84778 GPRESSAVG: 41612500 -41.5888 32.7143 -86.9023 34.1915 62.3576 -70.1517 -86.051 -68.6509 2.35988 TIMING: 41612500 CPU: 5888.54, 0.00853329/step Wall: 5888.54, 0.00853329/step, 19.8814 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41612500 1907.0949 10303.9649 6826.1357 85.3802 -67612.0860 -771.9354 0.0000 0.0000 21833.6764 -27427.7694 308.5427 -49261.4458 -27262.7939 310.1250 -582.9686 -583.7338 311244.1613 8.1174 7.7096 PRESSURE: 41613000 -21.298 -332.116 -94.7159 -332.116 208.373 -27.0435 -94.7159 -27.0435 -723.614 GPRESSURE: 41613000 50.2774 -229.553 -59.141 -197.254 291.341 63.5486 -258.756 -31.1277 -744.042 PRESSAVG: 41613000 -12.3416 -6.0307 -14 -6.0307 63.3027 -13.8139 -14 -13.8139 -28.315 GPRESSAVG: 41613000 -12.5069 -2.68893 -13.4194 -8.01462 66.1149 -13.739 -17.1006 -12.6274 -30.1887 TIMING: 41613000 CPU: 5892.83, 0.00856888/step Wall: 5892.83, 0.00856888/step, 19.9631 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41613000 1912.7293 10266.1156 6879.9995 85.3704 -67543.1046 -788.0682 0.0000 0.0000 21821.9900 -27364.9680 308.3776 -49186.9580 -27194.6149 309.4383 -178.8464 -134.1413 312139.5185 7.5487 7.8064 LDB: ============= START OF LOAD BALANCING ============== 5895.94 LDB: ============== END OF LOAD BALANCING =============== 5895.94 LDB: =============== DONE WITH MIGRATION ================ 5895.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5896.28 LDB: Largest compute 138 load 0.039204 is 13.2% of average load 0.296073 LDB: Average compute 0.010199 is 3.4% of average load 0.296073 LDB: TIME 5896.29 LOAD: AVG 0.296073 MAX 0.328378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5896.29 LOAD: AVG 0.296073 MAX 0.328378 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5896.29 LOAD: AVG 0.296073 MAX 0.312171 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5896.29 LDB: =============== DONE WITH MIGRATION ================ 5896.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41613500 662.788 158.59 -90.8415 158.59 189.398 127.992 -90.8415 127.992 431.604 GPRESSURE: 41613500 673.864 253.196 -165.406 1.99752 99.7849 59.0053 -184.447 49.0075 557.679 PRESSAVG: 41613500 20.3925 2.39904 39.5338 2.39904 -23.9581 83.6944 39.5338 83.6944 6.44959 GPRESSAVG: 41613500 20.0287 3.28942 40.6744 1.41206 -22.8044 84.9801 40.5634 82.6036 6.585 TIMING: 41613500 CPU: 5897.12, 0.00857388/step Wall: 5897.12, 0.00857388/step, 19.9736 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41613500 1816.2594 10205.9754 6818.6454 79.7198 -68142.5835 -343.3473 0.0000 0.0000 21874.6312 -27690.6997 309.1215 -49565.3309 -27513.8819 309.0695 427.9299 443.7759 311263.4337 0.9613 1.2698 PRESSURE: 41614000 -29.2239 -185.454 -391.902 -185.454 35.0184 -57.1974 -391.902 -57.1974 595.104 GPRESSURE: 41614000 -14.8379 -47.258 -387.48 -174.591 146.781 -171.405 -332.79 -78.9206 642.129 PRESSAVG: 41614000 36.1327 42.342 -35.7097 42.342 41.091 -70.3568 -35.7097 -70.3568 7.77998 GPRESSAVG: 41614000 36.895 41.7858 -36.3613 41.3192 42.3589 -71.4149 -36.4686 -67.4082 6.55202 TIMING: 41614000 CPU: 5901.36, 0.00848923/step Wall: 5901.36, 0.00848923/step, 19.7752 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41614000 1845.4136 10403.1368 6840.1192 76.2693 -67848.6350 -460.3002 0.0000 0.0000 22028.8654 -27115.1309 311.3010 -49143.9963 -26944.6145 310.1371 200.2996 258.0240 311717.2138 28.3345 28.6020 PRESSURE: 41614500 -90.1488 -134.014 -311.325 -134.014 -42.2534 74.2663 -311.325 74.2663 423.43 GPRESSURE: 41614500 -40.1327 105.297 -425.256 -336.739 124.366 -82.7381 -162.001 145.496 262.861 PRESSAVG: 41614500 -10.3551 0.253993 -36.2239 0.253993 32.3457 46.8647 -36.2239 46.8647 -0.0205319 GPRESSAVG: 41614500 -10.0765 -2.82276 -35.289 -1.62918 33.7501 46.0728 -37.2018 46.2542 -0.285545 TIMING: 41614500 CPU: 5905.61, 0.00849634/step Wall: 5905.61, 0.00849634/step, 19.7906 hours remaining, 3802.742188 MB of memory in use. ENERGY: 41614500 1886.5563 10401.6986 6900.8447 82.6362 -67727.9587 -707.2291 0.0000 0.0000 21991.6894 -27171.7625 310.7757 -49163.4520 -26987.4724 311.3155 97.0093 115.6981 310228.1543 7.3233 7.7960 LDB: ============= START OF LOAD BALANCING ============== 5909.53 LDB: ============== END OF LOAD BALANCING =============== 5909.53 LDB: =============== DONE WITH MIGRATION ================ 5909.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5909.87 LDB: Largest compute 754 load 0.038088 is 12.8% of average load 0.296580 LDB: Average compute 0.010204 is 3.4% of average load 0.296580 LDB: TIME 5909.87 LOAD: AVG 0.29658 MAX 0.320398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.74 MB LDB: TIME 5909.87 LOAD: AVG 0.29658 MAX 0.320398 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: TIME 5909.88 LOAD: AVG 0.29658 MAX 0.312795 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3802.74 MB LDB: ============== END OF LOAD BALANCING =============== 5909.88 LDB: =============== DONE WITH MIGRATION ================ 5909.88 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41615000 WRITING COORDINATES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41615000 -922.667 -162.115 184.001 -162.115 -382.835 296.626 184.001 296.626 -141.715 GPRESSURE: 41615000 -769.805 -103.738 256.169 -192.39 -392.102 454.806 26.7898 343.85 -257.919 PRESSAVG: 41615000 -14.1242 -17.633 22.7667 -17.633 23.233 50.0876 22.7667 50.0876 26.9584 GPRESSAVG: 41615000 -14.179 -17.6156 22.3049 -17.9599 22.2257 51.167 22.6766 52.5253 28.9358 TIMING: 41615000 CPU: 5909.96, 0.00869611/step Wall: 5909.96, 0.00869611/step, 20.2547 hours remaining, 3808.742188 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: 41615000 1893.3623 10387.0681 6880.6675 91.2115 -67789.9329 -790.5981 0.0000 0.0000 22019.2850 -27308.9366 311.1656 -49328.2216 -27133.2832 311.0617 -482.4053 -473.2752 310456.2364 12.0224 12.3275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41615000 PRESSURE: 41615500 259.011 121.872 -135.952 121.872 -169.789 554.196 -135.952 554.196 -228.362 GPRESSURE: 41615500 96.3662 204.914 148.689 33.1004 -116.205 506.985 -123.034 578.135 -96.3506 PRESSAVG: 41615500 83.7186 21.1233 22.1944 21.1233 -128.683 40.3355 22.1944 40.3355 12.7958 GPRESSAVG: 41615500 83.3485 20.9555 23.3783 21.6174 -127.634 41.1564 22.8631 38.8007 12.7878 TIMING: 41615500 CPU: 5914.21, 0.00850467/step Wall: 5914.21, 0.00850467/step, 19.8076 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41615500 1906.0819 10383.7936 6828.1904 73.4131 -67783.5296 -655.0604 0.0000 0.0000 22043.8304 -27203.2805 311.5125 -49247.1110 -27040.3396 309.8495 -46.3799 -38.7297 311536.6567 -10.7229 -10.4993 PRESSURE: 41616000 287.088 175.42 35.9969 175.42 89.3473 -265.973 35.9969 -265.973 530.883 GPRESSURE: 41616000 411.08 70.2976 242.568 256.236 -118.986 -99.9096 -97.5256 -166.613 616.938 PRESSAVG: 41616000 21.2495 39.9821 -42.9641 39.9821 -36.551 81.7724 -42.9641 81.7724 -15.4379 GPRESSAVG: 41616000 20.1153 40.4688 -42.5001 39.3006 -35.7079 83.82 -42.5956 82.6078 -16.4273 TIMING: 41616000 CPU: 5918.5, 0.00858131/step Wall: 5918.5, 0.00858131/step, 19.9849 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41616000 1890.9835 10318.8267 6816.8511 79.7773 -67772.6090 -550.3509 0.0000 0.0000 21937.0846 -27279.4367 310.0040 -49216.5213 -27102.2607 310.8693 302.4394 303.0109 311150.0780 -10.2464 -10.6733 LDB: ============= START OF LOAD BALANCING ============== 5923.29 LDB: ============== END OF LOAD BALANCING =============== 5923.29 LDB: =============== DONE WITH MIGRATION ================ 5923.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5923.62 LDB: Largest compute 754 load 0.039760 is 13.4% of average load 0.296012 LDB: Average compute 0.010185 is 3.4% of average load 0.296012 LDB: TIME 5923.62 LOAD: AVG 0.296012 MAX 0.321524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 5923.63 LOAD: AVG 0.296012 MAX 0.321524 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 5923.63 LOAD: AVG 0.296012 MAX 0.312164 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 5923.63 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5923.63 PRESSURE: 41616500 -508.053 -415.948 -38.3387 -415.948 -392.326 500.473 -38.3387 500.473 -673.816 GPRESSURE: 41616500 -225.809 -280.919 -152.424 -332.233 -539.064 583.313 42.6732 433.953 -750.653 PRESSAVG: 41616500 53.4513 -21.4369 -42.5111 -21.4369 -85.6221 74.0091 -42.5111 74.0091 -10.6844 GPRESSAVG: 41616500 54.7075 -20.5312 -41.598 -21.4905 -86.6883 73.8211 -43.5633 74.1395 -10.1629 TIMING: 41616500 CPU: 5922.76, 0.00851693/step Wall: 5922.76, 0.00851693/step, 19.8338 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41616500 1906.0641 10339.9961 6875.6967 75.2889 -67497.8938 -837.4847 0.0000 0.0000 21877.1908 -27261.1418 309.1576 -49138.3326 -27082.1518 310.1630 -524.7317 -505.1753 310767.9068 -14.2851 -14.0479 PRESSURE: 41617000 -292.8 139.2 319.946 139.2 -222.252 -115.414 319.946 -115.414 478.582 GPRESSURE: 41617000 -209.576 277.816 407.553 113.741 -217.332 -177.789 418.484 -89.6094 444.114 PRESSAVG: 41617000 -0.781458 -53.99 -9.68347 -53.99 -41.1938 90.4289 -9.68347 90.4289 35.3836 GPRESSAVG: 41617000 -0.600959 -54.4056 -10.4503 -54.3253 -41.2492 90.9397 -10.7284 92.7446 34.8865 TIMING: 41617000 CPU: 5927.01, 0.00851156/step Wall: 5927.01, 0.00851156/step, 19.8201 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41617000 1889.4299 10455.3586 6945.2508 90.4044 -67570.8336 -738.2559 0.0000 0.0000 21722.5549 -27206.0910 306.9724 -48928.6459 -27038.2164 309.5664 -12.1568 5.7351 311028.0199 -2.1972 -2.3212 PRESSURE: 41617500 96.5452 160.918 80.4282 160.918 -23.9179 45.0499 80.4282 45.0499 260.237 GPRESSURE: 41617500 202.752 103.528 0.834209 21.1071 -13.468 -62.4944 -123.89 233.398 108.595 PRESSAVG: 41617500 -65.5256 8.9199 40.1976 8.9199 -22.1319 91.9792 40.1976 91.9792 1.4498 GPRESSAVG: 41617500 -65.7104 10.0333 39.147 9.21995 -22.9587 90.7996 40.2537 92.2983 1.75427 TIMING: 41617500 CPU: 5931.25, 0.00847909/step Wall: 5931.25, 0.00847909/step, 19.7433 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41617500 1839.9504 10150.3868 6916.7288 74.7433 -67607.6257 -655.3924 0.0000 0.0000 21900.1245 -27381.0844 309.4817 -49281.2089 -27212.6508 309.7436 110.9547 99.2927 312017.2711 -28.7359 -28.9716 LDB: ============= START OF LOAD BALANCING ============== 5936.87 LDB: ============== END OF LOAD BALANCING =============== 5936.87 LDB: =============== DONE WITH MIGRATION ================ 5936.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5937.21 LDB: Largest compute 754 load 0.039967 is 13.5% of average load 0.295223 LDB: Average compute 0.010168 is 3.4% of average load 0.295223 LDB: TIME 5937.21 LOAD: AVG 0.295223 MAX 0.319072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 5937.21 LOAD: AVG 0.295223 MAX 0.319072 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 5937.21 LOAD: AVG 0.295223 MAX 0.311344 PROXIES: TOTAL 1088 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 5937.22 LDB: =============== DONE WITH MIGRATION ================ 5937.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41618000 120.302 147.478 -86.8669 147.478 188.223 -45.3617 -86.8669 -45.3617 869.805 GPRESSURE: 41618000 142.965 165.875 -224.403 186.463 289.191 35.9453 -103.693 -67.4685 803.595 PRESSAVG: 41618000 -28.6831 -15.7667 5.50272 -15.7667 31.9241 11.7297 5.50272 11.7297 38.2811 GPRESSAVG: 41618000 -27.6575 -16.4149 3.66702 -15.7542 31.7515 12.7901 6.30071 9.90379 36.8631 TIMING: 41618000 CPU: 5935.49, 0.00848262/step Wall: 5935.49, 0.00848262/step, 19.7504 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41618000 1813.8605 10306.7393 6872.0840 71.9857 -68026.7553 -363.3970 0.0000 0.0000 21976.7921 -27348.6909 310.5651 -49325.4829 -27178.0222 309.7364 392.7770 411.9171 312004.0946 13.8407 13.6523 PRESSURE: 41618500 -120.25 314.603 -61.0388 314.603 321.49 172.375 -61.0388 172.375 48.9431 GPRESSURE: 41618500 -37.195 353.039 -177.492 297.079 247.905 310.829 -53.7797 -2.5429 75.8309 PRESSAVG: 41618500 -20.6588 -6.25468 18.4033 -6.25468 53.014 20.2855 18.4033 20.2855 -13.7571 GPRESSAVG: 41618500 -22.2241 -6.96126 20.2416 -2.48482 53.9385 18.7666 16.3475 19.9605 -13.7144 TIMING: 41618500 CPU: 5939.74, 0.00848801/step Wall: 5939.74, 0.00848801/step, 19.7617 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41618500 1850.7450 10454.0265 6896.6334 83.9400 -68121.0222 -418.3216 0.0000 0.0000 21861.8410 -27392.1578 308.9407 -49253.9988 -27229.4716 310.0980 83.3944 95.5138 311052.0902 6.1994 6.0000 PRESSURE: 41619000 -17.7228 -93.9198 -266.412 -93.9198 -70.7964 -73.2133 -266.412 -73.2133 185.09 GPRESSURE: 41619000 2.64502 -14.1096 -108.188 137.276 58.8968 -159.691 -235.749 -49.4923 140.32 PRESSAVG: 41619000 -42.4106 31.4834 -6.57481 31.4834 79.9266 2.08626 -6.57481 2.08626 13.9249 GPRESSAVG: 41619000 -42.4922 31.8122 -7.28805 31.6537 81.0717 4.44928 -6.43663 1.36535 12.5748 TIMING: 41619000 CPU: 5943.99, 0.008505/step Wall: 5943.99, 0.008505/step, 19.8001 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41619000 1865.3997 10298.9388 6877.3393 72.4675 -67644.9846 -722.6422 0.0000 0.0000 21672.5261 -27580.9552 306.2654 -49253.4814 -27409.0744 309.5326 32.1902 67.2872 311291.4321 17.1469 17.0514 PRESSURE: 41619500 -521.316 -28.0351 350.484 -28.0351 -188.761 -364.57 350.484 -364.57 155.103 GPRESSURE: 41619500 -413.533 146.678 261.381 37.3954 -262.223 -324.585 533.377 -336.773 126.924 PRESSAVG: 41619500 -59.1402 23.163 -4.65548 23.163 47.7211 141.171 -4.65548 141.171 -13.1255 GPRESSAVG: 41619500 -59.9635 23.0047 -3.44714 24.8926 50.4122 141.856 -5.24141 141.455 -14.7662 TIMING: 41619500 CPU: 5948.27, 0.00855297/step Wall: 5948.27, 0.00855297/step, 19.9106 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41619500 1873.5660 10296.3880 6840.1449 77.2085 -67691.9440 -642.1436 0.0000 0.0000 22005.2289 -27241.5512 310.9670 -49246.7801 -27057.6644 308.2426 -184.9912 -182.9438 311311.4990 -8.1816 -8.1058 LDB: ============= START OF LOAD BALANCING ============== 5950.51 LDB: ============== END OF LOAD BALANCING =============== 5950.51 LDB: =============== DONE WITH MIGRATION ================ 5950.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5950.86 LDB: Largest compute 754 load 0.038283 is 12.7% of average load 0.301852 LDB: Average compute 0.010212 is 3.4% of average load 0.301852 LDB: TIME 5950.86 LOAD: AVG 0.301852 MAX 0.330961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 5950.86 LOAD: AVG 0.301852 MAX 0.330961 PROXIES: TOTAL 1088 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 5950.87 LOAD: AVG 0.301852 MAX 0.318317 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 5950.87 LDB: =============== DONE WITH MIGRATION ================ 5950.87 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41620000 WRITING COORDINATES TO RESTART FILE AT STEP 41620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41620000 -278.556 -80.0468 -53.1972 -80.0468 123.783 186.869 -53.1972 186.869 -206.774 GPRESSURE: 41620000 -296.327 -186.929 -134.834 3.93223 122.794 169.586 -63.5864 198.142 -183.123 PRESSAVG: 41620000 -49.4584 -3.13173 -20.2925 -3.13173 30.0635 22.2973 -20.2925 22.2973 -15.3023 GPRESSAVG: 41620000 -48.3766 -5.23796 -19.1482 -2.70037 30.0248 21.1193 -21.7581 21.2882 -15.7507 TIMING: 41620000 CPU: 5952.56, 0.00858772/step Wall: 5952.56, 0.00858772/step, 19.9903 hours remaining, 3808.742188 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: 41620000 1878.8518 10477.8144 6876.0355 80.2614 -67656.0054 -673.0750 0.0000 0.0000 21810.2389 -27205.8783 308.2115 -49016.1172 -27036.2340 310.0475 -120.5156 -118.8855 311862.3808 -11.5658 -11.3675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41620000 PRESSURE: 41620500 -228.659 55.4001 304.801 55.4001 254.949 268.268 304.801 268.268 -676.756 GPRESSURE: 41620500 -328.669 -156.456 312.408 -41.9505 218.893 208.116 446.915 294.098 -480.073 PRESSAVG: 41620500 -89.5679 58.3397 -59.3469 58.3397 91.8698 -55.4229 -59.3469 -55.4229 -10.6366 GPRESSAVG: 41620500 -90.6373 59.6611 -62.2021 57.8981 91.9891 -55.3725 -59.6025 -53.9608 -10.386 TIMING: 41620500 CPU: 5956.8, 0.00847156/step Wall: 5956.8, 0.00847156/step, 19.7187 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41620500 1862.9187 10307.9607 6870.8133 72.4834 -67916.4081 -385.7526 0.0000 0.0000 21943.8378 -27244.1468 310.0995 -49187.9846 -27075.1653 309.1701 -216.8221 -196.6167 312470.4085 -2.7782 -3.0114 PRESSURE: 41621000 -360.024 -320.773 147.649 -320.773 -763.647 -60.6832 147.649 -60.6832 -308.672 GPRESSURE: 41621000 -375.726 -123.898 196.952 -20.2339 -681.607 51.0777 -205.016 -261.965 -306.192 PRESSAVG: 41621000 -22.5731 29.0778 -60.5867 29.0778 8.54477 8.28498 -60.5867 8.28498 26.6222 GPRESSAVG: 41621000 -21.8083 28.479 -60.0487 29.5687 10.6873 4.87225 -60.8591 8.58028 24.4205 TIMING: 41621000 CPU: 5961.05, 0.00850802/step Wall: 5961.05, 0.00850802/step, 19.8024 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41621000 1869.5948 10468.9011 6876.9499 78.0313 -67785.9524 -786.2689 0.0000 0.0000 22087.5259 -27191.2183 312.1300 -49278.7443 -27007.1043 310.4901 -477.4475 -454.5084 311107.4614 4.1980 4.4332 LDB: ============= START OF LOAD BALANCING ============== 5964.15 LDB: ============== END OF LOAD BALANCING =============== 5964.15 LDB: =============== DONE WITH MIGRATION ================ 5964.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5964.5 LDB: Largest compute 952 load 0.039515 is 13.0% of average load 0.304685 LDB: Average compute 0.010218 is 3.4% of average load 0.304685 LDB: TIME 5964.5 LOAD: AVG 0.304685 MAX 0.334549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 5964.51 LOAD: AVG 0.304685 MAX 0.334549 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 5964.51 LOAD: AVG 0.304685 MAX 0.321367 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 5964.51 LDB: =============== DONE WITH MIGRATION ================ 5964.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41621500 445.157 242.408 -79.1956 242.408 -30.624 237.971 -79.1956 237.971 -228.784 GPRESSURE: 41621500 470.819 89.118 -161.976 172.618 -51.4335 188.864 -89.9243 500.218 -161.842 PRESSAVG: 41621500 27.4589 18.7779 3.29486 18.7779 41.1098 -12.3139 3.29486 -12.3139 -16.0632 GPRESSAVG: 41621500 28.6207 17.8941 5.30721 18.8042 41.3537 -11.4697 3.4739 -11.6083 -16.992 TIMING: 41621500 CPU: 5965.36, 0.0086201/step Wall: 5965.36, 0.00862009/step, 20.0621 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41621500 1895.6393 10318.7914 6907.5962 79.8719 -67676.5268 -750.9459 0.0000 0.0000 22050.6780 -27174.8959 311.6093 -49225.5738 -27008.2549 309.9754 61.9164 85.8478 310524.9969 17.5019 17.6608 PRESSURE: 41622000 -191.408 -88.3394 20.8101 -88.3394 -4.44039 149.826 20.8101 149.826 -142.917 GPRESSURE: 41622000 55.2861 -76.0827 -14.9826 -5.89803 -164.541 52.1549 8.55403 128.272 -130.815 PRESSAVG: 41622000 -7.74343 68.82 -41.5134 68.82 41.9783 -38.8824 -41.5134 -38.8824 17.4356 GPRESSAVG: 41622000 -6.22205 70.0192 -42.0866 68.0804 41.3606 -41.0875 -42.8033 -40.2398 17.1103 TIMING: 41622000 CPU: 5969.63, 0.0085334/step Wall: 5969.63, 0.0085334/step, 19.8591 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41622000 1893.3466 10406.6796 6858.9162 78.8139 -67534.4130 -749.6143 0.0000 0.0000 21838.9990 -27207.2719 308.6179 -49046.2709 -27045.4881 310.5469 -112.9218 -80.0234 311070.5497 17.2235 17.4163 PRESSURE: 41622500 -51.231 -8.69918 -227.294 -8.69918 -374.999 166.871 -227.294 166.871 -152.367 GPRESSURE: 41622500 7.44745 -34.4372 -229.991 -79.531 -293.628 -81.9988 25.7304 373.033 -163.48 PRESSAVG: 41622500 49.325 52.3804 15.6012 52.3804 -38.5824 1.7719 15.6012 1.7719 -1.54191 GPRESSAVG: 41622500 49.1831 53.6495 13.6905 52.1036 -38.1608 1.3369 14.285 5.38905 -1.39615 TIMING: 41622500 CPU: 5973.92, 0.00857887/step Wall: 5973.92, 0.00857887/step, 19.9637 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41622500 1864.0162 10405.9777 6861.4347 71.8774 -67470.6674 -683.4709 0.0000 0.0000 22022.0551 -26928.7772 311.2048 -48950.8323 -26765.2999 310.6408 -192.8656 -149.8869 313241.8519 3.0669 3.2087 LDB: ============= START OF LOAD BALANCING ============== 5977.85 LDB: ============== END OF LOAD BALANCING =============== 5977.85 LDB: =============== DONE WITH MIGRATION ================ 5977.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5978.2 LDB: Largest compute 138 load 0.041295 is 13.8% of average load 0.298970 LDB: Average compute 0.010134 is 3.4% of average load 0.298970 LDB: TIME 5978.2 LOAD: AVG 0.29897 MAX 0.322188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 5978.21 LOAD: AVG 0.29897 MAX 0.322188 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 5978.21 LOAD: AVG 0.29897 MAX 0.315282 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 5978.21 LDB: =============== DONE WITH MIGRATION ================ 5978.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41623000 9.05829 -59.5365 324.188 -59.5365 464.719 5.88282 324.188 5.88282 121.228 GPRESSURE: 41623000 112.964 131.996 275.515 -56.1641 489.891 35.0843 48.8001 -214.172 28.6218 PRESSAVG: 41623000 -23.754 27.0905 33.0711 27.0905 16.6596 10.069 33.0711 10.069 15.6463 GPRESSAVG: 41623000 -22.6741 28.0516 33.9839 25.7806 15.9782 9.88747 33.898 8.3199 13.8179 TIMING: 41623000 CPU: 5978.2, 0.0085592/step Wall: 5978.2, 0.0085592/step, 19.9168 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41623000 1876.2975 10323.0679 6834.9908 82.4736 -67637.8779 -563.6240 0.0000 0.0000 21960.9747 -27123.6974 310.3416 -49084.6721 -26956.6007 310.6591 198.3349 210.4920 311954.3578 2.8507 2.3740 PRESSURE: 41623500 -379.025 411.149 236.487 411.149 334.566 -177.241 236.487 -177.241 -89.4532 GPRESSURE: 41623500 -249.66 428.443 300.533 337.768 311.678 -159.297 311.772 39.107 -122.024 PRESSAVG: 41623500 25.9804 25.9809 5.30903 25.9809 -3.84694 6.98432 5.30903 6.98432 -22.8504 GPRESSAVG: 41623500 25.4071 25.1327 5.79833 24.4116 -4.34915 9.0348 6.47056 8.03027 -22.8373 TIMING: 41623500 CPU: 5982.46, 0.00852183/step Wall: 5982.46, 0.00852183/step, 19.8286 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41623500 1872.6607 10255.3338 6872.9917 99.3988 -67471.4907 -721.4812 0.0000 0.0000 21933.3465 -27159.2404 309.9512 -49092.5869 -26986.8401 311.4425 -44.6372 -20.0019 311537.4691 -0.2390 -0.5931 PRESSURE: 41624000 -33.9442 -12.0451 70.8928 -12.0451 -75.2244 -407.429 70.8928 -407.429 -531.371 GPRESSURE: 41624000 71.4015 107.818 17.6242 137.884 -83.4841 -245.943 74.7361 -304.895 -545.519 PRESSAVG: 41624000 -30.26 46.504 2.1569 46.504 -7.80304 36.0654 2.1569 36.0654 -3.05318 GPRESSAVG: 41624000 -28.8634 45.8696 2.7305 49.5846 -8.82585 36.0735 3.91726 36.3476 -3.40974 TIMING: 41624000 CPU: 5986.74, 0.00856023/step Wall: 5986.74, 0.00856023/step, 19.9168 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41624000 1959.9813 10312.0153 6852.7347 88.8256 -67774.1512 -395.0620 0.0000 0.0000 21817.6988 -27137.9575 308.3169 -48955.6563 -26970.3740 310.1848 -213.5133 -185.8671 313028.9459 -13.7054 -13.6997 LDB: ============= START OF LOAD BALANCING ============== 5991.54 LDB: ============== END OF LOAD BALANCING =============== 5991.54 LDB: =============== DONE WITH MIGRATION ================ 5991.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5991.9 LDB: Largest compute 754 load 0.042282 is 14.0% of average load 0.301482 LDB: Average compute 0.010138 is 3.4% of average load 0.301482 LDB: TIME 5991.9 LOAD: AVG 0.301482 MAX 0.333003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 5991.9 LOAD: AVG 0.301482 MAX 0.333003 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 5991.91 LOAD: AVG 0.301482 MAX 0.317956 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 5991.91 LDB: =============== DONE WITH MIGRATION ================ 5991.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41624500 -489.052 -77.2548 5.37335 -77.2548 -17.3947 -1.19029 5.37335 -1.19029 -329.54 GPRESSURE: 41624500 -506.872 -311.988 -80.4552 -159.307 -7.10945 -105.15 57.9976 128.207 -289.894 PRESSAVG: 41624500 -13.6677 27.7817 -26.3453 27.7817 16.5248 20.5223 -26.3453 20.5223 26.8022 GPRESSAVG: 41624500 -14.0117 26.8866 -26.7225 25.5306 15.475 16.3174 -24.9347 21.7329 26.4138 TIMING: 41624500 CPU: 5991.05, 0.00862569/step Wall: 5991.05, 0.00862569/step, 20.0679 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41624500 1873.3028 10383.5221 6855.6536 79.8859 -67629.6413 -656.2148 0.0000 0.0000 21679.7357 -27413.7560 306.3673 -49093.4917 -27234.5073 310.0822 -278.6625 -267.9586 312313.9376 9.8865 9.2924 WRITING COORDINATES TO DCD FILE AT STEP 41625000 WRITING COORDINATES TO RESTART FILE AT STEP 41625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41625000 -17.612 4.86994 -129.091 4.86994 -384.348 -655.377 -129.091 -655.377 -218.019 GPRESSURE: 41625000 16.3244 -173.716 -227.969 -230.217 -325.611 -625.808 -86.0045 -542.683 -255.903 PRESSAVG: 41625000 -7.83559 18.9032 -34.609 18.9032 21.8875 33.6582 -34.609 33.6582 20.7128 GPRESSAVG: 41625000 -8.85576 20.0518 -32.6349 18.9481 23.3209 37.2383 -34.2465 32.2336 18.7933 TIMING: 41625000 CPU: 5995.4, 0.00869439/step Wall: 5995.4, 0.00869439/step, 20.2265 hours remaining, 3808.742188 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: 41625000 1869.2814 10330.9147 6851.4726 86.8426 -67810.5179 -666.9371 0.0000 0.0000 21783.3876 -27555.5561 307.8320 -49338.9437 -27389.7703 309.6051 -206.6595 -188.3967 312445.3897 11.5882 11.0861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41625000 PRESSURE: 41625500 -83.442 -193.642 169.829 -193.642 -34.3911 -256.492 169.829 -256.492 -587.049 GPRESSURE: 41625500 38.6737 -111.22 78.2891 -264.566 -36.6165 -294.183 216.108 -77.4103 -676.201 PRESSAVG: 41625500 -27.3532 -60.0194 -13.3362 -60.0194 -7.35189 -9.83913 -13.3362 -9.83913 -23.6802 GPRESSAVG: 41625500 -26.1937 -60.0434 -12.6491 -60.693 -7.95924 -10.7185 -16.6975 -10.9369 -23.9539 TIMING: 41625500 CPU: 5999.75, 0.00870041/step Wall: 5999.75, 0.00870041/step, 20.2393 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41625500 1829.3801 10370.8244 6895.7034 69.8690 -67693.4001 -694.5203 0.0000 0.0000 22025.8151 -27196.3284 311.2579 -49222.1435 -27013.8898 309.7628 -234.9608 -224.7148 312347.2346 -19.4618 -19.3689 LDB: ============= START OF LOAD BALANCING ============== 6005.45 LDB: ============== END OF LOAD BALANCING =============== 6005.45 LDB: =============== DONE WITH MIGRATION ================ 6005.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6005.79 LDB: Largest compute 952 load 0.039770 is 13.5% of average load 0.294303 LDB: Average compute 0.010137 is 3.4% of average load 0.294303 LDB: TIME 6005.8 LOAD: AVG 0.294303 MAX 0.32294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6005.8 LOAD: AVG 0.294303 MAX 0.32294 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6005.8 LOAD: AVG 0.294303 MAX 0.310289 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6005.8 LDB: =============== DONE WITH MIGRATION ================ 6005.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41626000 580.256 104.158 -129.468 104.158 -185.177 -126.906 -129.468 -126.906 -304.088 GPRESSURE: 41626000 489.896 77.3874 -27.9115 285.302 -141.706 -289.993 -82.7221 -83.6727 -197.792 PRESSAVG: 41626000 -45.8735 2.57113 7.34503 2.57113 9.84096 9.35159 7.34503 9.35159 -3.90326 GPRESSAVG: 41626000 -45.2009 1.68398 8.07972 1.26563 9.51691 8.80497 9.8215 7.99839 -3.7111 TIMING: 41626000 CPU: 6004.08, 0.0086645/step Wall: 6004.08, 0.0086645/step, 20.1546 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41626000 1883.1306 10423.6158 6873.2780 76.4999 -67914.8296 -470.8740 0.0000 0.0000 21920.3750 -27208.8044 309.7679 -49129.1793 -27028.6763 310.4644 30.3302 50.1327 312793.1379 -13.3119 -13.1317 PRESSURE: 41626500 110.776 36.6942 -391.073 36.6942 39.0364 -94.7084 -391.073 -94.7084 -503.758 GPRESSURE: 41626500 99.8131 39.4728 -271.215 -143.897 23.9336 -72.7789 -255.203 -41.8029 -518.854 PRESSAVG: 41626500 -24.9845 53.7581 8.79273 53.7581 32.48 14.7981 8.79273 14.7981 19.7783 GPRESSAVG: 41626500 -25.7135 56.3346 7.53813 50.4834 32.4421 11.2406 9.0295 17.0399 20.3819 TIMING: 41626500 CPU: 6008.31, 0.00846564/step Wall: 6008.31, 0.00846564/step, 19.6908 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41626500 1898.2876 10457.5310 6842.8199 93.5890 -67811.0455 -518.7200 0.0000 0.0000 22069.0058 -26968.5321 311.8683 -49037.5379 -26794.0995 310.5805 -117.9817 -131.7023 312408.8967 9.0913 9.0368 PRESSURE: 41627000 -49.6362 -310.451 -21.2869 -310.451 -403.282 -372.583 -21.2869 -372.583 -281.607 GPRESSURE: 41627000 -86.963 -230.728 -56.0143 -270.226 -362.151 -290.166 -43.1594 -625.357 -268.554 PRESSAVG: 41627000 48.5757 14.428 45.2869 14.428 21.5462 -105.187 45.2869 -105.187 7.98424 GPRESSAVG: 41627000 48.6773 13.3408 45.9632 14.8696 20.7686 -103.899 44.7532 -105.873 8.10236 TIMING: 41627000 CPU: 6012.58, 0.00852748/step Wall: 6012.58, 0.00852748/step, 19.8335 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41627000 1925.6170 10394.8957 6793.3827 80.2286 -67574.2541 -671.9985 0.0000 0.0000 22125.2572 -26926.8716 312.6632 -49052.1288 -26747.7393 311.9681 -244.8416 -239.2229 312200.7429 26.0354 25.8494 PRESSURE: 41627500 642.886 -75.5458 130.249 -75.5458 -181.427 24.4275 130.249 24.4275 440.769 GPRESSURE: 41627500 623.215 -72.2253 83.5833 -39.5051 -82.4064 -20.8705 132.602 73.4894 455.17 PRESSAVG: 41627500 -20.163 29.8689 20.2866 29.8689 -1.85659 -35.2416 20.2866 -35.2416 2.7108 GPRESSAVG: 41627500 -18.1423 28.0849 20.469 30.5735 -2.71685 -36.0261 21.6801 -35.2652 0.982583 TIMING: 41627500 CPU: 6016.83, 0.00850069/step Wall: 6016.83, 0.00850069/step, 19.77 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41627500 1867.5171 10288.6613 6851.2113 79.9677 -67898.4775 -454.6028 0.0000 0.0000 22050.0076 -27215.7152 311.5998 -49265.7228 -27047.6907 311.3968 300.7429 331.9930 311520.9072 -6.4363 -6.6255 LDB: ============= START OF LOAD BALANCING ============== 6019.06 LDB: ============== END OF LOAD BALANCING =============== 6019.06 LDB: =============== DONE WITH MIGRATION ================ 6019.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6019.4 LDB: Largest compute 754 load 0.040159 is 13.6% of average load 0.295788 LDB: Average compute 0.010144 is 3.4% of average load 0.295788 LDB: TIME 6019.4 LOAD: AVG 0.295788 MAX 0.326905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6019.4 LOAD: AVG 0.295788 MAX 0.326905 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6019.41 LOAD: AVG 0.295788 MAX 0.311498 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6019.41 LDB: =============== DONE WITH MIGRATION ================ 6019.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41628000 -273.31 -26.1108 194.094 -26.1108 -533.984 44.3555 194.094 44.3555 -150.635 GPRESSURE: 41628000 -205.638 -22.8666 413.172 -23.5645 -504.098 67.3657 110.992 22.8643 -233.643 PRESSAVG: 41628000 -36.3725 23.2898 21.2602 23.2898 -39.2803 26.961 21.2602 26.961 17.5661 GPRESSAVG: 41628000 -36.3914 21.7356 20.1573 22.5219 -39.9676 28.53 21.3508 25.2538 17.951 TIMING: 41628000 CPU: 6021.09, 0.00851829/step Wall: 6021.09, 0.00851829/step, 19.8098 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41628000 1873.0533 10388.7991 6834.1979 90.4938 -67456.2784 -721.0193 0.0000 0.0000 22034.6791 -26956.0746 311.3832 -48990.7537 -26783.4039 311.3782 -319.3099 -314.4596 312143.4529 -19.3622 -19.4693 PRESSURE: 41628500 -436.204 227.359 -145.656 227.359 -437.51 -257.971 -145.656 -257.971 -845.313 GPRESSURE: 41628500 -456.572 280.563 -103.859 273.163 -409.11 -124.194 -61.8769 -221.203 -828.829 PRESSAVG: 41628500 15.3219 45.7885 96.201 45.7885 -7.66649 -1.061 96.201 -1.061 19.9315 GPRESSAVG: 41628500 13.5313 44.8874 96.4112 48.3611 -8.4432 -2.16966 96.4036 0.181744 20.1924 TIMING: 41628500 CPU: 6025.35, 0.00852101/step Wall: 6025.35, 0.00852101/step, 19.8149 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41628500 1893.6729 10443.1571 6854.9600 77.7615 -67649.1418 -649.3903 0.0000 0.0000 21933.8093 -27095.1712 309.9577 -49028.9805 -26926.1528 311.3021 -573.0088 -564.8367 312537.8854 9.1956 8.4268 PRESSURE: 41629000 502.448 307.408 -49.3576 307.408 335.06 80.1058 -49.3576 80.1058 -378.982 GPRESSURE: 41629000 483.181 409.941 174.243 184.491 493.19 124.326 -59.1862 175.04 -421.701 PRESSAVG: 41629000 -1.59681 46.3989 6.85603 46.3989 -2.63934 14.013 6.85603 14.013 17.853 GPRESSAVG: 41629000 1.52074 48.0811 6.8552 43.5925 -4.04322 14.1889 5.69251 12.5246 17.3523 TIMING: 41629000 CPU: 6029.62, 0.0085498/step Wall: 6029.62, 0.0085498/step, 19.8807 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41629000 1816.5721 10290.4375 6875.6369 77.3656 -67841.3289 -428.7802 0.0000 0.0000 21873.0418 -27337.0552 309.0990 -49210.0970 -27172.5451 310.2829 152.8418 184.8903 310931.8346 4.5390 4.9433 LDB: ============= START OF LOAD BALANCING ============== 6032.71 LDB: ============== END OF LOAD BALANCING =============== 6032.71 LDB: =============== DONE WITH MIGRATION ================ 6032.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6033.05 LDB: Largest compute 754 load 0.041675 is 14.0% of average load 0.297029 LDB: Average compute 0.010209 is 3.4% of average load 0.297029 LDB: TIME 6033.05 LOAD: AVG 0.297029 MAX 0.320266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6033.06 LOAD: AVG 0.297029 MAX 0.320266 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6033.06 LOAD: AVG 0.297029 MAX 0.3131 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6033.06 LDB: =============== DONE WITH MIGRATION ================ 6033.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41629500 -100.894 335.621 -264.237 335.621 30.8531 -37.2518 -264.237 -37.2518 356.209 GPRESSURE: 41629500 63.7324 399.596 -321.478 102.549 -19.8446 -32.1006 -286.192 -121.188 280.768 PRESSAVG: 41629500 -18.349 10.6051 -39.3496 10.6051 13.0461 6.88767 -39.3496 6.88767 14.5173 GPRESSAVG: 41629500 -18.0412 11.3937 -39.7079 11.6175 13.1403 7.25825 -40.3964 6.97545 15.3581 TIMING: 41629500 CPU: 6033.89, 0.0085322/step Wall: 6033.89, 0.0085322/step, 19.8386 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41629500 1853.7185 10264.8478 6886.1685 85.8141 -67470.5220 -704.5550 0.0000 0.0000 21878.2490 -27206.2791 309.1726 -49084.5281 -27032.2458 310.2881 95.3892 108.2186 311186.3359 3.0715 3.4857 WRITING COORDINATES TO DCD FILE AT STEP 41630000 WRITING COORDINATES TO RESTART FILE AT STEP 41630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41630000 -364.128 27.8728 232.534 27.8728 -759.463 -364.161 232.534 -364.161 172.576 GPRESSURE: 41630000 -245.383 152.336 171.804 -145.423 -820.178 -321.299 96.0543 -439.999 188.228 PRESSAVG: 41630000 89.8758 68.3543 -48.2104 68.3543 -39.4692 -60.0806 -48.2104 -60.0806 -0.889213 GPRESSAVG: 41630000 92.5689 66.6317 -47.1749 69.9507 -38.9235 -61.253 -50.6892 -58.0677 0.194373 TIMING: 41630000 CPU: 6038.17, 0.00855755/step Wall: 6038.17, 0.00855755/step, 19.8963 hours remaining, 3808.742188 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: 41630000 1899.5130 10300.1731 6874.7046 93.2866 -67798.7453 -431.4996 0.0000 0.0000 21894.6586 -27167.9090 309.4045 -49062.5676 -27002.7755 311.1986 -317.0049 -292.4442 311878.6688 16.5058 17.9466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41630000 PRESSURE: 41630500 -0.827068 -48.8427 -10.7436 -48.8427 -840.489 -331.373 -10.7436 -331.373 -368.079 GPRESSURE: 41630500 -11.4274 -71.4956 -2.88187 191.288 -632.034 -386.485 -150.148 -327.259 -500.27 PRESSAVG: 41630500 83.7993 37.9439 92.545 37.9439 -96.5721 -4.63389 92.545 -4.63389 -7.61404 GPRESSAVG: 41630500 84.347 40.0554 91.8624 39.4003 -94.1467 -5.03096 91.2588 -5.52237 -5.41006 TIMING: 41630500 CPU: 6042.43, 0.00853518/step Wall: 6042.43, 0.00853518/step, 19.8431 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41630500 1907.4940 10378.1560 6832.6726 93.0317 -67977.6711 -417.7771 0.0000 0.0000 22049.4805 -27134.6135 311.5923 -49184.0940 -26971.0386 310.3160 -403.1319 -381.2437 312123.8431 -6.7956 -5.0699 LDB: ============= START OF LOAD BALANCING ============== 6046.39 LDB: ============== END OF LOAD BALANCING =============== 6046.39 LDB: =============== DONE WITH MIGRATION ================ 6046.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6046.74 LDB: Largest compute 754 load 0.040588 is 13.7% of average load 0.296874 LDB: Average compute 0.010177 is 3.4% of average load 0.296874 LDB: TIME 6046.74 LOAD: AVG 0.296874 MAX 0.325358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6046.74 LOAD: AVG 0.296874 MAX 0.325358 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6046.74 LOAD: AVG 0.296874 MAX 0.313002 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6046.75 LDB: =============== DONE WITH MIGRATION ================ 6046.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41631000 57.6384 631.835 -63.6598 631.835 -568.751 338.38 -63.6598 338.38 88.9133 GPRESSURE: 41631000 165.171 374.896 28.3323 584.125 -486.728 338.179 -67.9605 283.996 -42.4175 PRESSAVG: 41631000 -87.5907 40.71 -6.42967 40.71 79.7654 11.655 -6.42967 11.655 14.1121 GPRESSAVG: 41631000 -89.3358 41.4752 -7.35285 39.9499 80.3595 12.4662 -7.46294 10.6068 14.0272 TIMING: 41631000 CPU: 6046.73, 0.00859223/step Wall: 6046.73, 0.00859223/step, 19.9745 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41631000 1844.8130 10512.9670 6875.4453 80.1143 -67852.0368 -639.7719 0.0000 0.0000 22021.8314 -27156.6378 311.2016 -49178.4691 -26984.0891 310.5315 -140.7331 -121.3251 311359.3446 2.0956 1.6837 PRESSURE: 41631500 194.847 -340.11 -74.5734 -340.11 -166.051 -168.909 -74.5734 -168.909 -620.949 GPRESSURE: 41631500 131.521 -190.387 -108.624 -389.884 -106.979 -9.55822 -85.9527 -327.017 -544.963 PRESSAVG: 41631500 -35.697 31.5117 -2.57788 31.5117 20.5897 -1.38996 -2.57788 -1.38996 5.06079 GPRESSAVG: 41631500 -35.7757 31.42 -4.1833 31.9254 21.2085 -2.74269 -0.939262 -1.0013 6.6629 TIMING: 41631500 CPU: 6051.02, 0.00857692/step Wall: 6051.02, 0.00857692/step, 19.9378 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41631500 1841.5017 10384.0319 6874.7611 92.4480 -67834.3081 -480.2657 0.0000 0.0000 22064.2357 -27057.5954 311.8009 -49121.8311 -26878.5625 312.0106 -197.3845 -173.4735 311665.3472 -3.3488 -2.6347 PRESSURE: 41632000 1059.61 342.53 -133.374 342.53 586.589 356.67 -133.374 356.67 304.47 GPRESSURE: 41632000 950.554 469.107 -251.167 478.566 666.341 512.526 -151.225 245.315 412.381 PRESSAVG: 41632000 -26.5801 -3.29336 -11.5966 -3.29336 60.4811 -6.37746 -11.5966 -6.37746 13.0249 GPRESSAVG: 41632000 -25.5628 -3.89652 -10.2117 -3.28213 60.1474 -6.24618 -11.2209 -8.57745 13.0683 TIMING: 41632000 CPU: 6055.3, 0.00856484/step Wall: 6055.3, 0.00856484/step, 19.9085 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41632000 1841.5600 10294.0983 6844.7643 76.8542 -67809.3192 -475.2419 0.0000 0.0000 22116.9961 -27110.2881 312.5464 -49227.2842 -26946.9964 311.1652 650.2241 676.4252 310933.2197 15.6420 15.8843 LDB: ============= START OF LOAD BALANCING ============== 6060.06 LDB: ============== END OF LOAD BALANCING =============== 6060.06 LDB: =============== DONE WITH MIGRATION ================ 6060.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6060.4 LDB: Largest compute 754 load 0.042805 is 14.5% of average load 0.295714 LDB: Average compute 0.010162 is 3.4% of average load 0.295714 LDB: TIME 6060.41 LOAD: AVG 0.295714 MAX 0.324101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6060.41 LOAD: AVG 0.295714 MAX 0.324101 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6060.41 LOAD: AVG 0.295714 MAX 0.311468 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6060.41 LDB: =============== DONE WITH MIGRATION ================ 6060.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 41632500 -296.938 -375.719 -569.354 -375.719 180.752 -127.498 -569.354 -127.498 59.74 GPRESSURE: 41632500 -244.821 -349.42 -456.487 -212.779 168.033 -298.533 -696.202 -32.3915 88.1171 PRESSAVG: 41632500 -1.20677 -17.6259 13.8633 -17.6259 6.49216 -3.26947 13.8633 -3.26947 16.1479 GPRESSAVG: 41632500 -1.54229 -17.3363 13.6465 -14.4642 6.70425 -4.60322 12.3607 -3.89465 15.1966 TIMING: 41632500 CPU: 6059.55, 0.00850373/step Wall: 6059.55, 0.00850373/step, 19.7653 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41632500 1897.4804 10363.0509 6861.3603 79.1832 -67668.9106 -806.4556 0.0000 0.0000 22013.0195 -27261.2719 311.0771 -49274.2914 -27082.2158 309.3120 -18.8153 3.7763 311970.0284 7.1444 6.7862 PRESSURE: 41633000 -261.83 208.958 66.3632 208.958 -932.405 33.4617 66.3632 33.4617 71.6637 GPRESSURE: 41633000 -318.723 125.359 -96.6765 178.048 -807.735 46.3666 60.1129 -37.4153 38.7081 PRESSAVG: 41633000 51.4285 43.2887 -9.13479 43.2887 -60.334 -12.0555 -9.13479 -12.0555 22.8278 GPRESSAVG: 41633000 50.8629 40.8472 -10.0364 41.5796 -60.9083 -12.6468 -7.77791 -11.5265 23.207 TIMING: 41633000 CPU: 6063.83, 0.0085465/step Wall: 6063.83, 0.0085465/step, 19.8635 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41633000 1964.3710 10374.4751 6807.1990 69.7442 -67616.9314 -650.1077 0.0000 0.0000 21957.9646 -27093.2852 310.2991 -49051.2498 -26922.6144 310.1797 -374.1905 -362.5833 312714.5747 4.6408 4.3872 PRESSURE: 41633500 -100.142 36.526 16.0559 36.526 48.4332 -97.8479 16.0559 -97.8479 315.561 GPRESSURE: 41633500 -60.5769 -153.032 54.1229 -5.73223 14.4715 -265.896 -28.3262 -15.5907 329.622 PRESSAVG: 41633500 -3.4407 71.6452 -42.9745 71.6452 -27.4867 -19.9927 -42.9745 -19.9927 -2.26206 GPRESSAVG: 41633500 -2.78679 70.1298 -42.113 71.7842 -26.1898 -18.6057 -39.4929 -19.2715 -3.51618 TIMING: 41633500 CPU: 6068.09, 0.00852672/step Wall: 6068.09, 0.00852672/step, 19.8163 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41633500 1893.3260 10320.2353 6834.9213 74.8048 -67735.8410 -540.5291 0.0000 0.0000 21983.5015 -27169.5812 310.6600 -49153.0827 -27014.0249 310.7172 87.9506 94.5055 313957.7173 -11.0632 -10.8309 LDB: ============= START OF LOAD BALANCING ============== 6073.77 LDB: ============== END OF LOAD BALANCING =============== 6073.77 LDB: =============== DONE WITH MIGRATION ================ 6073.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6074.11 LDB: Largest compute 754 load 0.040822 is 13.8% of average load 0.296520 LDB: Average compute 0.010177 is 3.4% of average load 0.296520 LDB: TIME 6074.12 LOAD: AVG 0.29652 MAX 0.323902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6074.12 LOAD: AVG 0.29652 MAX 0.323902 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6074.12 LOAD: AVG 0.29652 MAX 0.312744 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6074.12 LDB: =============== DONE WITH MIGRATION ================ 6074.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 41634000 -93.0897 -307.656 216.713 -307.656 421.531 -45.734 216.713 -45.734 -383.574 GPRESSURE: 41634000 29.2473 -282.873 244.562 -329.756 279.696 -140.33 224.143 11.6589 -291.833 PRESSAVG: 41634000 -28.8766 11.3882 23.7524 11.3882 1.08615 -20.9412 23.7524 -20.9412 -2.42122 GPRESSAVG: 41634000 -28.8085 13.2396 24.2957 12.2921 1.96993 -21.189 21.6098 -21.362 -1.83818 TIMING: 41634000 CPU: 6072.41, 0.00864767/step Wall: 6072.41, 0.00864767/step, 20.0962 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41634000 1867.4396 10225.7323 6827.5800 84.0411 -67718.1487 -470.5564 0.0000 0.0000 21777.9003 -27406.0118 307.7545 -49183.9121 -27239.8377 309.9174 -18.3776 5.7035 312911.8257 -10.0705 -9.5589 PRESSURE: 41634500 -264.58 -222.617 78.0527 -222.617 -466.476 417.043 78.0527 417.043 509.311 GPRESSURE: 41634500 -118.083 -159.957 72.1707 -186.999 -460.641 279.566 -179.507 417.146 414.193 PRESSAVG: 41634500 21.9642 13.5048 2.08993 13.5048 -32.352 17.3257 2.08993 17.3257 -38.8259 GPRESSAVG: 41634500 20.0138 10.0759 1.62119 14.0146 -32.4253 16.182 3.39733 15.7311 -36.5137 TIMING: 41634500 CPU: 6076.65, 0.00848008/step Wall: 6076.65, 0.00848008/step, 19.7056 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41634500 1880.5804 10385.2123 6802.5619 80.0911 -67877.0598 -506.5406 0.0000 0.0000 22029.5626 -27205.5920 311.3109 -49235.1546 -27031.4395 309.8343 -73.9149 -54.8436 312814.2491 -16.4046 -16.3084 WRITING COORDINATES TO DCD FILE AT STEP 41635000 WRITING COORDINATES TO RESTART FILE AT STEP 41635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41635000 -17.0205 -5.74843 -26.7341 -5.74843 413.878 36.2879 -26.7341 36.2879 -297.715 GPRESSURE: 41635000 62.7735 230.03 -72.5745 -54.5634 303.686 77.8683 57.4965 108.022 -213.61 PRESSAVG: 41635000 48.2216 38.2893 30.0066 38.2893 0.493328 -76.7777 30.0066 -76.7777 1.5334 GPRESSAVG: 41635000 48.6154 39.0144 29.7786 39.7082 -0.0835937 -75.23 32.4491 -75.3164 0.366336 TIMING: 41635000 CPU: 6080.98, 0.00864544/step Wall: 6080.98, 0.00864544/step, 20.0886 hours remaining, 3808.742188 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: 41635000 1863.0956 10514.6017 6901.7144 76.9233 -68037.6685 -398.1341 0.0000 0.0000 21904.1926 -27175.2751 309.5392 -49079.4677 -26994.3357 310.7312 33.0475 50.9499 311954.0334 16.7494 16.2994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41635000 PRESSURE: 41635500 227.809 17.6024 268.278 17.6024 -165.298 287.358 268.278 287.358 -523.807 GPRESSURE: 41635500 229.399 -198.05 162.198 -274.45 -100.325 318.71 114.932 130.256 -479.65 PRESSAVG: 41635500 15.7804 55.3565 4.65102 55.3565 -101.807 -41.0362 4.65102 -41.0362 -0.35908 GPRESSAVG: 41635500 14.6909 54.7411 4.61146 54.1165 -99.971 -42.2712 3.90783 -41.2042 0.309762 TIMING: 41635500 CPU: 6085.22, 0.00849259/step Wall: 6085.22, 0.00849259/step, 19.7323 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41635500 1854.8475 10402.4068 6815.1800 82.8342 -67817.1613 -639.5273 0.0000 0.0000 21808.1904 -27493.2297 308.1825 -49301.4201 -27321.7243 309.4652 -153.7653 -116.8585 311621.5420 -28.7951 -28.3234 LDB: ============= START OF LOAD BALANCING ============== 6087.46 LDB: ============== END OF LOAD BALANCING =============== 6087.46 LDB: =============== DONE WITH MIGRATION ================ 6087.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6087.8 LDB: Largest compute 754 load 0.043667 is 14.7% of average load 0.296973 LDB: Average compute 0.010193 is 3.4% of average load 0.296973 LDB: TIME 6087.81 LOAD: AVG 0.296973 MAX 0.323405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6087.81 LOAD: AVG 0.296973 MAX 0.323405 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6087.81 LOAD: AVG 0.296973 MAX 0.313124 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6087.81 LDB: =============== DONE WITH MIGRATION ================ 6087.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41636000 -45.4931 -238.08 77.2475 -238.08 -370.329 258.268 77.2475 258.268 257.768 GPRESSURE: 41636000 -133.958 -372.43 -53.346 -76.8476 -344.487 256.028 291.603 182.274 263.089 PRESSAVG: 41636000 72.4307 -2.27646 46.9485 -2.27646 -58.0271 5.39966 46.9485 5.39966 -14.5158 GPRESSAVG: 41636000 72.2982 -2.23966 44.6372 -0.0640826 -56.0157 5.98528 46.6751 4.25634 -15.5929 TIMING: 41636000 CPU: 6089.51, 0.00857194/step Wall: 6089.51, 0.00857194/step, 19.9155 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41636000 1852.4375 10262.1738 6852.7988 84.8085 -67994.4575 -491.4692 0.0000 0.0000 21978.1570 -27455.5510 310.5844 -49433.7080 -27274.8655 310.0690 -52.6844 -71.7855 312457.8185 -0.0374 0.2299 PRESSURE: 41636500 250.962 10.9636 386.729 10.9636 -139.687 -328.027 386.729 -328.027 421.325 GPRESSURE: 41636500 367.846 92.9566 430.729 -209.594 -139.682 -189.171 345.493 -256.881 352.97 PRESSAVG: 41636500 50.3963 -3.46418 -25.0326 -3.46418 -43.7186 -3.00292 -25.0326 -3.00292 10.5778 GPRESSAVG: 41636500 48.4898 -3.9403 -24.765 -6.17129 -43.5664 -4.63951 -27.1503 -1.84559 10.4436 TIMING: 41636500 CPU: 6093.78, 0.00853899/step Wall: 6093.78, 0.00853899/step, 19.8377 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41636500 1912.3158 10275.3450 6870.5319 79.6915 -67864.3045 -402.9027 0.0000 0.0000 21993.1739 -27136.1490 310.7966 -49129.3229 -26972.0254 310.0734 177.5334 193.7114 311839.7846 5.7518 5.1223 PRESSURE: 41637000 129.782 229.809 -163.299 229.809 133.023 -233.011 -163.299 -233.011 348.726 GPRESSURE: 41637000 255.699 177.57 -203.047 117.572 171.995 -415.333 -61.0865 -146.976 186.736 PRESSAVG: 41637000 35.2403 10.8739 -58.4006 10.8739 -45.8343 -72.7424 -58.4006 -72.7424 3.62889 GPRESSAVG: 41637000 33.7359 10.372 -58.1543 11.9164 -44.6005 -72.5799 -58.7405 -72.0342 4.09853 TIMING: 41637000 CPU: 6098.06, 0.00856181/step Wall: 6098.06, 0.00856181/step, 19.8896 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41637000 1837.5739 10366.5874 6859.3910 82.0564 -67759.7145 -531.6926 0.0000 0.0000 21895.2721 -27250.5262 309.4131 -49145.7983 -27071.5311 310.6181 203.8435 204.8101 311718.4347 -2.3217 -2.2554 LDB: ============= START OF LOAD BALANCING ============== 6101.15 LDB: ============== END OF LOAD BALANCING =============== 6101.15 LDB: =============== DONE WITH MIGRATION ================ 6101.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6101.5 LDB: Largest compute 138 load 0.039139 is 12.9% of average load 0.302770 LDB: Average compute 0.010198 is 3.4% of average load 0.302770 LDB: TIME 6101.5 LOAD: AVG 0.30277 MAX 0.333673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6101.51 LOAD: AVG 0.30277 MAX 0.333673 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6101.51 LOAD: AVG 0.30277 MAX 0.318869 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6101.51 LDB: =============== DONE WITH MIGRATION ================ 6101.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41637500 -319.633 180.474 19.3245 180.474 477.637 -48.9011 19.3245 -48.9011 222.996 GPRESSURE: 41637500 -203.261 128.574 102.283 263.067 447.501 60.5603 166.156 14.1132 173.541 PRESSAVG: 41637500 56.9026 26.3643 17.7853 26.3643 -11.642 7.83521 17.7853 7.83521 -9.06862 GPRESSAVG: 41637500 56.0582 25.2758 19.2577 28.6026 -12.1872 9.25599 17.2865 5.34364 -9.75899 TIMING: 41637500 CPU: 6102.31, 0.00849653/step Wall: 6102.31, 0.00849653/step, 19.7367 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41637500 1846.7908 10207.4007 6818.2809 86.5362 -67989.2011 -462.3745 0.0000 0.0000 22050.7554 -27441.8116 311.6104 -49492.5670 -27272.4161 310.1417 127.0000 139.2605 312635.3329 12.0640 11.3707 PRESSURE: 41638000 -19.3973 -248.615 -157.393 -248.615 62.8407 255.7 -157.393 255.7 819.449 GPRESSURE: 41638000 -79.4745 -294.012 -16.9103 -253.228 57.6351 254.503 -84.2704 129.181 849.055 PRESSAVG: 41638000 42.1603 13.7902 -25.8772 13.7902 -67.8107 4.27546 -25.8772 4.27546 -10.0173 GPRESSAVG: 41638000 42.1644 15.2338 -26.6916 13.6035 -68.5098 4.82026 -25.4886 6.03758 -9.75328 TIMING: 41638000 CPU: 6106.53, 0.00843686/step Wall: 6106.53, 0.00843686/step, 19.597 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41638000 1855.8940 10315.0878 6839.5152 75.0938 -68022.3868 -446.1604 0.0000 0.0000 21918.8551 -27464.1013 309.7464 -49382.9564 -27288.9902 308.9667 287.6308 275.7384 310029.6791 -11.8892 -12.0329 PRESSURE: 41638500 95.3612 -403.153 261.065 -403.153 -276.618 256.305 261.065 256.305 -152.272 GPRESSURE: 41638500 63.4656 -290.386 315.615 -242.898 -120.762 248.249 350.712 4.68112 -273.639 PRESSAVG: 41638500 59.114 -11.0847 1.81862 -11.0847 -32.5592 -63.4371 1.81862 -63.4371 25.6376 GPRESSAVG: 41638500 58.6614 -10.8875 0.141674 -12.6818 -34.9256 -61.9581 2.13524 -64.7804 24.1752 TIMING: 41638500 CPU: 6110.76, 0.00845936/step Wall: 6110.76, 0.00845936/step, 19.648 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41638500 1866.4235 10398.9620 6850.9547 76.9552 -67637.4710 -765.8447 0.0000 0.0000 22036.7249 -27173.2955 311.4121 -49210.0204 -27004.6992 310.2614 -111.1763 -110.3118 311022.0549 17.3975 15.9703 LDB: ============= START OF LOAD BALANCING ============== 6114.7 LDB: ============== END OF LOAD BALANCING =============== 6114.7 LDB: =============== DONE WITH MIGRATION ================ 6114.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6115.05 LDB: Largest compute 754 load 0.040211 is 13.2% of average load 0.304865 LDB: Average compute 0.010208 is 3.3% of average load 0.304865 LDB: TIME 6115.06 LOAD: AVG 0.304865 MAX 0.332392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6115.06 LOAD: AVG 0.304865 MAX 0.332392 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6115.06 LOAD: AVG 0.304865 MAX 0.321149 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6115.06 LDB: =============== DONE WITH MIGRATION ================ 6115.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 41639000 292.68 -228.961 -88.116 -228.961 144.723 210.909 -88.116 210.909 24.6909 GPRESSURE: 41639000 461.682 -147.164 11.97 -105.751 177.357 149.314 -137.974 161.962 -80.7511 PRESSAVG: 41639000 14.2702 -41.7061 -65.8527 -41.7061 -50.0058 37.646 -65.8527 37.646 12.7584 GPRESSAVG: 41639000 17.581 -40.0927 -66.3339 -39.8765 -49.4035 39.3843 -67.7308 36.9156 12.3477 TIMING: 41639000 CPU: 6115.02, 0.00852927/step Wall: 6115.02, 0.00852927/step, 19.8092 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41639000 1913.9777 10352.7333 6880.4531 71.4804 -67764.3570 -590.0895 0.0000 0.0000 22148.7673 -26987.0347 312.9954 -49135.8019 -26814.2806 310.8482 154.0312 186.0958 311944.8605 -7.6591 -6.4916 PRESSURE: 41639500 460.639 202.957 -24.6839 202.957 740.13 181.42 -24.6839 181.42 -287.289 GPRESSURE: 41639500 351.768 120.457 -10.1078 125.358 859.105 122.696 -162.781 135.353 -179.491 PRESSAVG: 41639500 -17.4513 -48.5642 -18.7471 -48.5642 80.4123 40.0298 -18.7471 40.0298 -18.2024 GPRESSAVG: 41639500 -18.2979 -50.732 -18.6912 -52.2074 80.4692 40.8159 -18.7519 38.7424 -16.9271 TIMING: 41639500 CPU: 6119.32, 0.00860839/step Wall: 6119.32, 0.00860838/step, 19.9918 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41639500 1840.7941 10297.5710 6871.3277 76.5676 -67916.4747 -509.5594 0.0000 0.0000 21902.6333 -27437.1404 309.5172 -49339.7737 -27265.3249 310.9238 304.4935 343.7940 310755.6980 14.9195 15.0814 WRITING COORDINATES TO DCD FILE AT STEP 41640000 WRITING COORDINATES TO RESTART FILE AT STEP 41640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41640000 -242.742 74.0104 201.588 74.0104 -246.391 31.9973 201.588 31.9973 -537.164 GPRESSURE: 41640000 -396.73 64.0503 473.601 128.799 -207.848 40.4986 210.436 -129.112 -376.689 PRESSAVG: 41640000 51.8765 -26.0078 -32.9463 -26.0078 -46.9432 -3.92264 -32.9463 -3.92264 1.04169 GPRESSAVG: 41640000 52.4384 -25.5454 -31.8679 -27.8684 -48.0786 -3.93094 -31.9538 -2.01282 0.387645 TIMING: 41640000 CPU: 6123.58, 0.00851651/step Wall: 6123.58, 0.00851651/step, 19.7772 hours remaining, 3808.742188 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: 41640000 1912.1000 10359.3940 6895.0252 92.8734 -67682.0526 -731.9864 0.0000 0.0000 21788.0880 -27366.5582 307.8985 -49154.6463 -27199.1524 309.7502 -342.0990 -327.0887 309809.1051 1.9916 1.5825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41640000 LDB: ============= START OF LOAD BALANCING ============== 6128.39 LDB: ============== END OF LOAD BALANCING =============== 6128.39 LDB: =============== DONE WITH MIGRATION ================ 6128.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6128.74 LDB: Largest compute 2937 load 0.038566 is 12.8% of average load 0.302151 LDB: Average compute 0.010202 is 3.4% of average load 0.302151 LDB: TIME 6128.74 LOAD: AVG 0.302151 MAX 0.327103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6128.75 LOAD: AVG 0.302151 MAX 0.327103 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6128.75 LOAD: AVG 0.302151 MAX 0.318573 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6128.75 LDB: =============== DONE WITH MIGRATION ================ 6128.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41640500 407.591 15.3211 -93.3314 15.3211 -308.504 -567.545 -93.3314 -567.545 173.346 GPRESSURE: 41640500 540.641 -57.4959 -181.084 77.8886 -510.134 -445.995 -71.0964 -323.918 314.867 PRESSAVG: 41640500 107.951 24.6315 -15.8591 24.6315 -61.4059 9.07474 -15.8591 9.07474 -37.199 GPRESSAVG: 41640500 109.981 26.3218 -16.4372 24.7722 -61.6616 8.80538 -16.7407 8.69759 -37.4517 TIMING: 41640500 CPU: 6127.87, 0.00857853/step Wall: 6127.87, 0.00857853/step, 19.9201 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41640500 1847.7584 10379.6154 6814.2392 82.2251 -67576.1414 -639.3025 0.0000 0.0000 21899.1097 -27192.4961 309.4674 -49091.6058 -27028.5337 310.0919 90.8110 115.1247 313078.7680 3.1153 3.6227 PRESSURE: 41641000 221.855 -155.135 43.7083 -155.135 -433.221 199.129 43.7083 199.129 168.808 GPRESSURE: 41641000 210.857 -29.5905 -76.3967 -252.528 -309.77 248.446 431.759 150.258 115.333 PRESSAVG: 41641000 51.8222 15.8545 -18.5362 15.8545 -63.0215 -1.21668 -18.5362 -1.21668 15.4237 GPRESSAVG: 41641000 51.4974 15.305 -20.733 14.1291 -63.1196 -1.50835 -15.5963 -1.34555 15.1183 TIMING: 41641000 CPU: 6132.12, 0.00849081/step Wall: 6132.12, 0.00849081/step, 19.7152 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41641000 1842.1911 10346.1154 6811.5237 87.2547 -67527.3408 -795.7412 0.0000 0.0000 22052.0726 -27183.9245 311.6290 -49235.9971 -27009.0328 310.7335 -14.1861 5.4733 311496.5832 1.4081 1.1654 PRESSURE: 41641500 179.413 55.731 9.92957 55.731 323.937 224.24 9.92957 224.24 52.0397 GPRESSURE: 41641500 126.603 102.546 118.773 386.247 376.924 400.839 77.8221 42.402 83.4919 PRESSAVG: 41641500 11.4187 -53.0121 -57.3686 -53.0121 2.84661 70.055 -57.3686 70.055 18.0312 GPRESSAVG: 41641500 11.1738 -51.4986 -56.3483 -52.1416 2.48553 71.1334 -59.2191 70.4339 17.7138 TIMING: 41641500 CPU: 6136.35, 0.00846659/step Wall: 6136.35, 0.00846659/step, 19.6578 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41641500 1870.9584 10314.9380 6835.2808 69.9217 -67585.2973 -502.5746 0.0000 0.0000 22012.9113 -26983.8616 311.0756 -48996.7729 -26814.1236 311.7203 185.1300 195.6729 313331.7309 10.7655 10.4577 LDB: ============= START OF LOAD BALANCING ============== 6142.01 LDB: ============== END OF LOAD BALANCING =============== 6142.01 LDB: =============== DONE WITH MIGRATION ================ 6142.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6142.36 LDB: Largest compute 754 load 0.038514 is 12.9% of average load 0.299368 LDB: Average compute 0.010152 is 3.4% of average load 0.299368 LDB: TIME 6142.37 LOAD: AVG 0.299368 MAX 0.326224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6142.37 LOAD: AVG 0.299368 MAX 0.326224 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6142.37 LOAD: AVG 0.299368 MAX 0.315478 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6142.37 LDB: =============== DONE WITH MIGRATION ================ 6142.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41642000 -435.931 -61.2481 66.7094 -61.2481 231.531 -89.3418 66.7094 -89.3418 325.57 GPRESSURE: 41642000 -354.096 69.4928 30.232 -96.9165 280.759 -258.032 23.0783 -311.422 265.01 PRESSAVG: 41642000 47.348 16.9261 -17.1457 16.9261 -2.29581 8.43599 -17.1457 8.43599 -32.6542 GPRESSAVG: 41642000 46.9426 17.7332 -17.9192 16.8323 -2.67138 7.39547 -16.8159 6.48161 -32.0234 TIMING: 41642000 CPU: 6140.66, 0.00862128/step Wall: 6140.66, 0.00862128/step, 20.0157 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41642000 1880.3090 10319.3614 6834.5495 74.4736 -67415.7830 -664.9945 0.0000 0.0000 21918.6602 -27053.4239 309.7437 -48972.0840 -26873.1657 311.3830 40.3903 63.8909 311985.2265 4.1327 4.0826 PRESSURE: 41642500 -602.87 234.94 181.303 234.94 -135.354 8.04049 181.303 8.04049 217.267 GPRESSURE: 41642500 -461.978 267.376 245.908 57.3144 -71.4181 -14.6757 159.807 -110.402 90.224 PRESSAVG: 41642500 71.2752 -36.2827 21.4403 -36.2827 -10.0536 -33.9429 21.4403 -33.9429 -0.485869 GPRESSAVG: 41642500 71.2117 -36.5218 21.457 -36.5747 -10.9296 -35.5749 22.8768 -34.0891 -2.56121 TIMING: 41642500 CPU: 6144.91, 0.00849716/step Wall: 6144.91, 0.00849716/step, 19.7264 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41642500 1895.1484 10407.3213 6837.8930 74.6179 -67628.6858 -661.6820 0.0000 0.0000 21985.0182 -27090.3690 310.6814 -49075.3872 -26925.5837 311.9405 -173.6526 -147.7239 312158.0226 20.2453 19.2403 PRESSURE: 41643000 -91.8891 -338.631 523.423 -338.631 417.8 40.7273 523.423 40.7273 446.757 GPRESSURE: 41643000 -44.7825 -189.246 344.728 -146.127 525.844 152.608 411.084 -39.8307 379.486 PRESSAVG: 41643000 54.422 25.6942 6.32114 25.6942 -24.5548 41.3823 6.32114 41.3823 -9.41126 GPRESSAVG: 41643000 55.512 25.5877 6.8119 26.1484 -23.8221 40.3687 4.64641 44.0729 -9.06044 TIMING: 41643000 CPU: 6149.17, 0.00852411/step Wall: 6149.17, 0.00852411/step, 19.7878 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41643000 1859.4415 10329.3971 6817.8557 82.8551 -67823.2535 -554.0689 0.0000 0.0000 22053.1429 -27234.6302 311.6441 -49287.7731 -27067.6599 310.2171 257.5560 286.8492 311084.5754 6.8186 7.5431 PRESSURE: 41643500 -138.657 -1.41644 9.65743 -1.41644 -731.885 -136.914 9.65743 -136.914 221.929 GPRESSURE: 41643500 -41.4233 -40.6299 90.4088 102.775 -583.438 -134.223 -17.6352 -303.416 93.5326 PRESSAVG: 41643500 60.3219 1.99787 -3.33406 1.99787 -56.217 38.0391 -3.33406 38.0391 15.4689 GPRESSAVG: 41643500 60.5104 3.10043 -4.49353 0.933534 -54.4245 38.4038 -2.00301 38.632 15.2733 TIMING: 41643500 CPU: 6153.43, 0.00851059/step Wall: 6153.43, 0.00851059/step, 19.7552 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41643500 1849.4931 10191.0255 6862.3480 76.4616 -67682.0423 -636.7462 0.0000 0.0000 21933.9463 -27405.5139 309.9597 -49339.4603 -27238.8022 309.1002 -216.2043 -177.1094 312430.4426 6.5246 7.1197 LDB: ============= START OF LOAD BALANCING ============== 6155.66 LDB: ============== END OF LOAD BALANCING =============== 6155.66 LDB: =============== DONE WITH MIGRATION ================ 6155.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6156 LDB: Largest compute 2959 load 0.038923 is 13.1% of average load 0.296575 LDB: Average compute 0.010180 is 3.4% of average load 0.296575 LDB: TIME 6156 LOAD: AVG 0.296575 MAX 0.327273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6156.01 LOAD: AVG 0.296575 MAX 0.327273 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6156.01 LOAD: AVG 0.296575 MAX 0.312554 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6156.01 LDB: =============== DONE WITH MIGRATION ================ 6156.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41644000 -311.709 147.466 -369.646 147.466 -0.808441 -194.471 -369.646 -194.471 102.59 GPRESSURE: 41644000 -229.652 32.561 -261.165 266.431 -77.8715 -103.103 -465.599 -197.639 149.667 PRESSAVG: 41644000 -5.75491 2.34761 53.0271 2.34761 -3.28161 62.749 53.0271 62.749 -6.38081 GPRESSAVG: 41644000 -4.59775 2.01805 53.0357 4.39368 -2.82741 63.2252 53.303 63.6083 -6.41454 TIMING: 41644000 CPU: 6157.69, 0.00852197/step Wall: 6157.69, 0.00852197/step, 19.7804 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41644000 1892.5125 10267.3996 6792.0089 75.4709 -67749.0274 -611.8111 0.0000 0.0000 21953.7300 -27379.7166 310.2392 -49333.4466 -27211.8517 308.4288 -69.9758 -52.6190 311454.8220 -5.1391 -4.6132 PRESSURE: 41644500 -556.908 386.285 -25.4684 386.285 -324.188 -97.7705 -25.4684 -97.7705 -210.653 GPRESSURE: 41644500 -415.23 363.46 23.3893 422.982 -341.79 -71.5442 17.66 -85.3538 -278.667 PRESSAVG: 41644500 -6.5208 -0.513796 -19.8244 -0.513796 -22.5648 15.7851 -19.8244 15.7851 -3.76949 GPRESSAVG: 41644500 -7.82831 1.3385 -22.1358 -2.15262 -21.0167 16.0107 -17.7627 13.7692 -3.17222 TIMING: 41644500 CPU: 6161.92, 0.00845788/step Wall: 6161.92, 0.00845788/step, 19.6305 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41644500 1894.7083 10206.2626 6879.8611 81.6280 -67835.1583 -461.1194 0.0000 0.0000 22037.6826 -27196.1352 311.4256 -49233.8177 -27019.7184 309.4741 -363.9164 -345.2294 311080.9881 -10.9517 -10.6724 WRITING COORDINATES TO DCD FILE AT STEP 41645000 WRITING COORDINATES TO RESTART FILE AT STEP 41645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41645000 -675.467 326.75 53.1751 326.75 60.5448 -228.028 53.1751 -228.028 234.978 GPRESSURE: 41645000 -494.698 418.935 17.2797 352.531 121.819 -275.164 -51.1733 -167.98 151.71 PRESSAVG: 41645000 46.2753 39.415 -6.47043 39.415 -31.7043 25.7802 -6.47043 25.7802 10.1491 GPRESSAVG: 41645000 46.4094 38.9978 -4.27103 40.2204 -31.5485 23.3733 -7.19123 27.2051 10.1994 TIMING: 41645000 CPU: 6166.2, 0.00855679/step Wall: 6166.2, 0.00855679/step, 19.8589 hours remaining, 3808.742188 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: 41645000 1910.5091 10182.5125 6854.5274 87.6176 -67568.1398 -536.1231 0.0000 0.0000 21959.1614 -27109.9349 310.3160 -49069.0964 -26933.9806 310.8249 -126.6481 -73.7231 311961.3788 8.2401 8.3534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41645000 LDB: ============= START OF LOAD BALANCING ============== 6169.3 LDB: ============== END OF LOAD BALANCING =============== 6169.3 LDB: =============== DONE WITH MIGRATION ================ 6169.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6169.64 LDB: Largest compute 754 load 0.037799 is 12.8% of average load 0.296129 LDB: Average compute 0.010184 is 3.4% of average load 0.296129 LDB: TIME 6169.64 LOAD: AVG 0.296129 MAX 0.316646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6169.64 LOAD: AVG 0.296129 MAX 0.316646 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6169.64 LOAD: AVG 0.296129 MAX 0.311967 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6169.65 LDB: =============== DONE WITH MIGRATION ================ 6169.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41645500 631.918 -76.2129 -101.134 -76.2129 404.275 -148.007 -101.134 -148.007 458.773 GPRESSURE: 41645500 598.244 -241.594 53.3615 -160.184 406.699 -117.392 -371.341 -193.147 523.231 PRESSAVG: 41645500 -23.2299 40.3327 -40.6059 40.3327 -25.2121 -44.8036 -40.6059 -44.8036 -8.41915 GPRESSAVG: 41645500 -22.5963 40.7639 -39.8576 39.4994 -25.0556 -44.7315 -40.8772 -47.6912 -8.09859 TIMING: 41645500 CPU: 6170.46, 0.00853641/step Wall: 6170.46, 0.00853641/step, 19.8104 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41645500 1848.5747 10222.8488 6830.4383 81.8641 -67721.4853 -379.2111 0.0000 0.0000 22097.5020 -27019.4685 312.2710 -49116.9705 -26851.2604 310.8890 498.3222 509.3915 310944.7192 -18.9537 -18.5835 PRESSURE: 41646000 61.4133 166.937 -256.246 166.937 -619.302 338.264 -256.246 338.264 295.61 GPRESSURE: 41646000 67.6169 47.0379 -280.266 57.627 -561.795 269.377 -241.552 349.524 293.043 PRESSAVG: 41646000 -13.7757 -8.73959 -45.4501 -8.73959 -32.6669 -28.9932 -45.4501 -28.9932 -5.63784 GPRESSAVG: 41646000 -14.9295 -8.07344 -45.0881 -9.30708 -32.8526 -29.1289 -47.158 -26.3785 -4.06874 TIMING: 41646000 CPU: 6174.71, 0.00849904/step Wall: 6174.71, 0.00849904/step, 19.7225 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41646000 1887.1344 10261.7530 6867.8433 86.5624 -67722.0895 -459.2949 0.0000 0.0000 22191.2607 -26886.8306 313.5959 -49078.0913 -26714.2849 311.3312 -87.4262 -67.0447 311670.0430 -17.3601 -17.2836 PRESSURE: 41646500 -645.905 178.369 69.361 178.369 218.013 124.537 69.361 124.537 933.412 GPRESSURE: 41646500 -599.105 223.189 60.9288 117.995 346.717 104.922 19.3646 59.6407 833.778 PRESSAVG: 41646500 -55.6871 35.0694 -23.1677 35.0694 104.068 36.1552 -23.1677 36.1552 -31.3062 GPRESSAVG: 41646500 -58.4763 37.995 -23.6143 34.2128 105.112 37.4502 -21.1464 34.6629 -31.7291 TIMING: 41646500 CPU: 6178.95, 0.00847464/step Wall: 6178.95, 0.00847464/step, 19.6647 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41646500 1798.0589 10404.0213 6869.2267 78.2194 -67721.3930 -641.2959 0.0000 0.0000 22013.0147 -27200.1479 311.0770 -49213.1626 -27030.2021 311.1557 168.5069 193.7965 310683.7534 5.6916 4.9690 LDB: ============= START OF LOAD BALANCING ============== 6182.89 LDB: ============== END OF LOAD BALANCING =============== 6182.89 LDB: =============== DONE WITH MIGRATION ================ 6182.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6183.23 LDB: Largest compute 143 load 0.038403 is 13.0% of average load 0.296337 LDB: Average compute 0.010188 is 3.4% of average load 0.296337 LDB: TIME 6183.23 LOAD: AVG 0.296337 MAX 0.322564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6183.23 LOAD: AVG 0.296337 MAX 0.322564 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6183.24 LOAD: AVG 0.296337 MAX 0.312403 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6183.24 LDB: =============== DONE WITH MIGRATION ================ 6183.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41647000 -510.213 147.348 97.3851 147.348 -237.325 665.482 97.3851 665.482 76.1316 GPRESSURE: 41647000 -316.258 114.836 -52.2321 227.728 -221.991 532.068 151.316 780.36 -31.4767 PRESSAVG: 41647000 -5.49879 35.168 -23.8727 35.168 -79.5784 -46.1765 -23.8727 -46.1765 -7.09574 GPRESSAVG: 41647000 -5.05399 31.6898 -25.0136 36.0738 -81.1546 -46.5359 -25.3805 -46.1894 -6.26848 TIMING: 41647000 CPU: 6183.19, 0.00847997/step Wall: 6183.19, 0.00847997/step, 19.6759 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41647000 1916.5511 10298.0703 6854.7056 78.2299 -67958.9218 -545.1659 0.0000 0.0000 21937.7391 -27418.7917 310.0133 -49356.5308 -27255.2946 309.7917 -223.8021 -189.9083 311504.1019 -30.7243 -30.8257 PRESSURE: 41647500 -720.805 64.0473 35.0974 64.0473 -345.084 -72.8079 35.0974 -72.8079 -191.222 GPRESSURE: 41647500 -447.351 -42.8889 68.8984 51.682 -275.807 -42.9871 -312.608 -27.9675 -500.476 PRESSAVG: 41647500 5.7197 76.2902 17.4573 76.2902 21.2698 77.855 17.4573 77.855 -15.3406 GPRESSAVG: 41647500 6.38322 75.8336 18.8076 76.3529 21.8313 78.1159 17.2641 79.9075 -16.0488 TIMING: 41647500 CPU: 6187.44, 0.00850697/step Wall: 6187.44, 0.00850697/step, 19.7373 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41647500 1903.0563 10265.1076 6802.0692 81.1744 -67510.6856 -793.0434 0.0000 0.0000 21921.7042 -27330.6172 309.7867 -49252.3214 -27167.0982 310.3883 -419.0371 -407.8780 311718.1037 3.8830 4.0552 PRESSURE: 41648000 480.192 -79.789 -308.123 -79.789 546.821 -11.5669 -308.123 -11.5669 -249.345 GPRESSURE: 41648000 394.305 -100.257 -296.843 -59.5867 573.998 -154.068 -298.731 5.95217 -179.02 PRESSAVG: 41648000 -47.4254 24.784 -38.7482 24.784 -22.3193 14.3451 -38.7482 14.3451 2.93277 GPRESSAVG: 41648000 -50.9879 25.7457 -37.8708 24.9557 -21.5146 14.9648 -38.1891 12.6712 4.06143 TIMING: 41648000 CPU: 6191.75, 0.0086045/step Wall: 6191.75, 0.0086045/step, 19.9624 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41648000 1855.5962 10347.0584 6757.1908 87.2205 -67910.4862 -647.5261 0.0000 0.0000 21989.0270 -27521.9193 310.7380 -49510.9464 -27346.7388 309.8186 259.2230 263.0942 310764.6845 -22.2706 -22.8137 LDB: ============= START OF LOAD BALANCING ============== 6196.52 LDB: ============== END OF LOAD BALANCING =============== 6196.52 LDB: =============== DONE WITH MIGRATION ================ 6196.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6196.87 LDB: Largest compute 754 load 0.039252 is 13.0% of average load 0.302903 LDB: Average compute 0.010223 is 3.4% of average load 0.302903 LDB: TIME 6196.87 LOAD: AVG 0.302903 MAX 0.326292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6196.88 LOAD: AVG 0.302903 MAX 0.326292 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6196.88 LOAD: AVG 0.302903 MAX 0.319134 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6196.88 LDB: =============== DONE WITH MIGRATION ================ 6196.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41648500 237.345 -220.64 -252.111 -220.64 36.9985 -410.082 -252.111 -410.082 -352.099 GPRESSURE: 41648500 321.605 -130.114 -242.106 -273.257 -50.0605 -359.642 -67.8186 -307.561 -377.144 PRESSAVG: 41648500 59.5819 41.5347 -94.2756 41.5347 -47.1895 17.3298 -94.2756 17.3298 39.8076 GPRESSAVG: 41648500 58.3744 41.9409 -93.104 42.0649 -46.2687 17.8067 -92.8645 17.9901 40.0613 TIMING: 41648500 CPU: 6196.02, 0.00854518/step Wall: 6196.02, 0.00854518/step, 19.8236 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41648500 1841.9455 10250.6142 6837.8364 75.2498 -67948.7757 -527.8436 0.0000 0.0000 21747.5207 -27723.4528 307.3252 -49470.9736 -27542.8384 308.7926 -25.9187 -35.1999 311874.8130 17.4000 17.3890 PRESSURE: 41649000 -434.578 41.2786 -129.955 41.2786 -384.746 189.787 -129.955 189.787 625.417 GPRESSURE: 41649000 -464.313 212.856 -135.315 -79.7754 -268.346 79.0076 6.43502 123.377 622.757 PRESSAVG: 41649000 39.498 28.5702 -14.502 28.5702 -57.9929 29.7984 -14.502 29.7984 -9.80258 GPRESSAVG: 41649000 39.5299 29.2103 -15.4443 28.347 -55.7708 29.2698 -11.6626 30.3521 -9.11878 TIMING: 41649000 CPU: 6200.28, 0.00851829/step Wall: 6200.28, 0.00851829/step, 19.7601 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41649000 1831.1174 10355.7456 6832.8802 71.7526 -68015.5300 -504.6520 0.0000 0.0000 21952.9719 -27475.7144 310.2285 -49428.6863 -27296.8777 308.5550 -64.6358 -36.6340 310748.2641 -9.4325 -8.4532 PRESSURE: 41649500 286.228 -211.368 96.6615 -211.368 -323.55 -78.1878 96.6615 -78.1878 -298.357 GPRESSURE: 41649500 146.008 -182.089 36.4917 -262.004 -274.487 37.2847 78.0939 -14.3516 -125.381 PRESSAVG: 41649500 15.4247 57.2022 15.8838 57.2022 -31.7851 -12.7246 15.8838 -12.7246 -13.9274 GPRESSAVG: 41649500 15.904 57.2349 17.6913 58.9884 -32.7952 -13.3519 13.8048 -12.6118 -13.5118 TIMING: 41649500 CPU: 6204.56, 0.00856564/step Wall: 6204.56, 0.00856564/step, 19.8687 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41649500 1877.4310 10359.0616 6854.5102 84.9264 -67856.9026 -631.1858 0.0000 0.0000 21905.4674 -27406.6918 309.5572 -49312.1592 -27235.9668 309.5430 -111.8931 -84.6201 309785.4772 -10.0959 -10.1343 LDB: ============= START OF LOAD BALANCING ============== 6210.21 LDB: ============== END OF LOAD BALANCING =============== 6210.21 LDB: =============== DONE WITH MIGRATION ================ 6210.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6210.55 LDB: Largest compute 754 load 0.040558 is 13.7% of average load 0.296264 LDB: Average compute 0.010189 is 3.4% of average load 0.296264 LDB: TIME 6210.56 LOAD: AVG 0.296264 MAX 0.323128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6210.56 LOAD: AVG 0.296264 MAX 0.323128 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6210.56 LOAD: AVG 0.296264 MAX 0.312468 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6210.57 LDB: =============== DONE WITH MIGRATION ================ 6210.57 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41650000 WRITING COORDINATES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41650000 222.094 44.6734 477.63 44.6734 40.4779 103.841 477.63 103.841 228.693 GPRESSURE: 41650000 149.86 -77.2615 332.063 110.84 -50.2711 39.1406 538.924 108.016 444.253 PRESSAVG: 41650000 39.521 39.9373 83.0716 39.9373 -23.2285 -18.0944 83.0716 -18.0944 4.67732 GPRESSAVG: 41650000 38.6393 37.5799 80.6756 38.6627 -22.5152 -18.7411 85.7802 -19.3451 6.60213 TIMING: 41650000 CPU: 6208.89, 0.008657/step Wall: 6208.89, 0.008657/step, 20.0794 hours remaining, 3808.742188 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: 41650000 1921.0175 10343.4809 6839.6094 80.5665 -67933.4561 -455.1227 0.0000 0.0000 22000.3755 -27203.5289 310.8984 -49203.9045 -27024.2175 310.0939 163.7550 181.2806 312110.2125 6.9899 7.5754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41650000 PRESSURE: 41650500 -188.371 -12.6156 73.0932 -12.6156 -172.842 16.9229 73.0932 16.9229 598.401 GPRESSURE: 41650500 -256.98 -20.59 110.132 197.847 -8.97878 209.332 155.326 0.043528 503.395 PRESSAVG: 41650500 -56.0143 36.6637 22.671 36.6637 29.4049 -64.843 22.671 -64.843 14.3428 GPRESSAVG: 41650500 -55.8471 37.1847 22.7854 34.4891 29.3281 -63.9677 21.4549 -63.4742 12.7297 TIMING: 41650500 CPU: 6213.2, 0.00861981/step Wall: 6213.2, 0.00861981/step, 19.992 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41650500 1864.1225 10400.3460 6813.2467 76.7811 -67985.0057 -500.9129 0.0000 0.0000 22045.2641 -27286.1582 311.5328 -49331.4223 -27112.3520 311.0790 79.0627 79.1454 310891.1032 -4.0889 -4.5964 PRESSURE: 41651000 -455.918 -122.912 293.865 -122.912 -127.484 120.816 293.865 120.816 461.447 GPRESSURE: 41651000 -419.609 -49.3075 295.404 -63.8137 -101.821 -90.57 337.05 15.9746 311.895 PRESSAVG: 41651000 19.7173 106.545 24.8024 106.545 27.1443 2.90841 24.8024 2.90841 -34.9272 GPRESSAVG: 41651000 19.1307 106.494 22.336 108.804 25.6556 2.41307 24.7772 3.13216 -36.6118 TIMING: 41651000 CPU: 6217.49, 0.00858535/step Wall: 6217.49, 0.00858536/step, 19.9109 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41651000 1783.5614 10323.8415 6901.7144 94.0776 -67980.2614 -443.2257 0.0000 0.0000 21895.0868 -27425.2053 309.4105 -49320.2922 -27253.4438 309.7432 -40.6515 -69.8448 311183.8116 3.9782 2.7248 PRESSURE: 41651500 -134.07 -128.396 339.025 -128.396 -34.8371 329.556 339.025 329.556 -80.7159 GPRESSURE: 41651500 64.0227 38.9987 260.448 -52.3896 -92.3011 325.907 528.706 248.434 -121.869 PRESSAVG: 41651500 3.61127 -4.29846 16.7468 -4.29846 55.9188 -13.0373 16.7468 -13.0373 11.0241 GPRESSAVG: 41651500 3.84149 -3.83404 17.8264 -3.42044 55.7786 -11.3822 15.2512 -11.6629 10.7172 TIMING: 41651500 CPU: 6221.79, 0.00860468/step Wall: 6221.79, 0.00860468/step, 19.9545 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41651500 1903.3668 10331.3464 6819.0041 75.8672 -67964.3708 -588.5140 0.0000 0.0000 22166.1496 -27257.1507 313.2411 -49423.3003 -27083.5663 309.3043 -83.2077 -50.0493 310822.4257 23.5180 23.4458 LDB: ============= START OF LOAD BALANCING ============== 6224.03 LDB: ============== END OF LOAD BALANCING =============== 6224.03 LDB: =============== DONE WITH MIGRATION ================ 6224.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6224.37 LDB: Largest compute 754 load 0.041831 is 14.1% of average load 0.296064 LDB: Average compute 0.010175 is 3.4% of average load 0.296064 LDB: TIME 6224.37 LOAD: AVG 0.296064 MAX 0.317164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6224.38 LOAD: AVG 0.296064 MAX 0.317164 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6224.38 LOAD: AVG 0.296064 MAX 0.312074 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6224.38 LDB: =============== DONE WITH MIGRATION ================ 6224.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41652000 133.575 62.8314 -88.6773 62.8314 -62.8498 -144.636 -88.6773 -144.636 176.463 GPRESSURE: 41652000 -30.9015 142.833 -107.959 -43.4105 59.7654 -111.783 -211.911 27.6342 141.67 PRESSAVG: 41652000 -53.3473 43.2157 -2.55111 43.2157 43.8013 -5.42388 -2.55111 -5.42388 33.7716 GPRESSAVG: 41652000 -51.7941 42.0009 -1.31182 46.0129 46.1316 -6.2643 -3.19651 -6.90393 34.214 TIMING: 41652000 CPU: 6226.08, 0.00856196/step Wall: 6226.08, 0.00856195/step, 19.8542 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41652000 1891.0613 10343.1810 6912.5388 84.6967 -67475.9198 -673.4203 0.0000 0.0000 21780.1297 -27137.7326 307.7860 -48917.8622 -26961.4554 310.7905 82.3960 56.8446 312402.2946 8.0752 9.5172 PRESSURE: 41652500 248.314 87.1078 62.2595 87.1078 -290.669 168.352 62.2595 168.352 -290.507 GPRESSURE: 41652500 148.024 -53.5152 53.5731 -9.96581 -198.26 297.609 3.91956 -132.353 -186.337 PRESSAVG: 41652500 -0.0680016 39.2361 48.8845 39.2361 21.2315 65.7561 48.8845 65.7561 -5.43255 GPRESSAVG: 41652500 0.124467 37.9413 48.1168 37.6679 20.4015 64.5794 47.4684 65.618 -4.72778 TIMING: 41652500 CPU: 6230.33, 0.00851776/step Wall: 6230.33, 0.00851776/step, 19.7506 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41652500 1900.3799 10193.6808 6838.3347 86.2732 -67670.3787 -662.8340 0.0000 0.0000 22040.4365 -27274.1078 311.4645 -49314.5442 -27104.0466 310.1627 -110.9541 -78.8576 311625.9247 5.2436 5.2661 PRESSURE: 41653000 115.231 -101.808 -6.14899 -101.808 377.427 -23.701 -6.14899 -23.701 436.436 GPRESSURE: 41653000 176.408 75.4138 18.823 -23.8715 543.444 18.2514 -21.2794 -101.176 291.24 PRESSAVG: 41653000 118.718 42.8523 62.4061 42.8523 -103.386 22.4439 62.4061 22.4439 -3.62047 GPRESSAVG: 41653000 118.273 42.8997 63.6877 43.0755 -101.511 22.7311 63.6343 23.1466 -4.99662 TIMING: 41653000 CPU: 6234.57, 0.00847017/step Wall: 6234.57, 0.00847017/step, 19.639 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41653000 1820.0668 10309.1328 6842.5545 80.2706 -67646.7363 -553.1816 0.0000 0.0000 22069.3666 -27078.5265 311.8734 -49147.8931 -26899.2565 311.1205 309.6982 337.0305 311847.5247 3.9038 3.9219 LDB: ============= START OF LOAD BALANCING ============== 6237.66 LDB: ============== END OF LOAD BALANCING =============== 6237.66 LDB: =============== DONE WITH MIGRATION ================ 6237.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6238 LDB: Largest compute 3189 load 0.040590 is 13.7% of average load 0.295481 LDB: Average compute 0.010159 is 3.4% of average load 0.295481 LDB: TIME 6238 LOAD: AVG 0.295481 MAX 0.319886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6238 LOAD: AVG 0.295481 MAX 0.319886 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6238.01 LOAD: AVG 0.295481 MAX 0.311245 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6238.01 LDB: =============== DONE WITH MIGRATION ================ 6238.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41653500 72.2507 -131.212 191.757 -131.212 22.9874 -37.3723 191.757 -37.3723 -238.77 GPRESSURE: 41653500 150.616 -245.679 163.76 -123.22 -129.009 218.725 138.2 54.2932 -186.132 PRESSAVG: 41653500 45.6227 25.0065 62.1351 25.0065 -21.3617 83.2933 62.1351 83.2933 10.8109 GPRESSAVG: 41653500 46.044 22.6906 60.8574 25.5207 -23.2712 82.1782 60.933 82.9332 10.1504 TIMING: 41653500 CPU: 6238.86, 0.00858596/step Wall: 6238.86, 0.00858596/step, 19.9063 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41653500 1883.9020 10394.1552 6825.0203 79.5961 -67644.0955 -643.6802 0.0000 0.0000 21957.8433 -27147.2588 310.2974 -49105.1020 -26974.6765 311.9749 -47.8440 -54.8415 311624.0525 11.6906 10.9744 PRESSURE: 41654000 -187.937 660.703 88.2209 660.703 76.1368 -35.3214 88.2209 -35.3214 47.8288 GPRESSURE: 41654000 -298.02 734.542 -28.5955 644.091 96.1023 66.4839 -84.9337 9.69844 83.8542 PRESSAVG: 41654000 -29.9582 50.2773 2.99995 50.2773 52.3531 6.87999 2.99995 6.87999 9.39807 GPRESSAVG: 41654000 -31.1343 51.2117 1.46316 48.7251 50.9033 7.31631 2.82741 8.83764 9.53525 TIMING: 41654000 CPU: 6243.13, 0.00853247/step Wall: 6243.13, 0.00853247/step, 19.7811 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41654000 1888.3051 10326.7488 6838.5475 88.3126 -67785.2442 -623.7614 0.0000 0.0000 22009.6383 -27257.4533 311.0293 -49267.0916 -27083.3586 310.5301 -21.3239 -39.3544 310031.3572 10.5977 9.7681 PRESSURE: 41654500 98.697 -69.2244 52.1053 -69.2244 261.995 -142 52.1053 -142 -384.72 GPRESSURE: 41654500 6.37421 -4.44203 31.3353 -68.902 246.037 -170.716 -75.3959 -269.019 -211.43 PRESSAVG: 41654500 -15.2408 76.6608 -40.7384 76.6608 0.746123 5.29986 -40.7384 5.29986 -29.5806 GPRESSAVG: 41654500 -15.2416 76.5108 -40.3743 78.4871 -0.0328258 5.19312 -42.1945 1.62316 -29.1021 TIMING: 41654500 CPU: 6247.41, 0.00855942/step Wall: 6247.41, 0.00855942/step, 19.8424 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41654500 1868.6332 10374.3111 6861.4565 83.2970 -67834.0689 -577.4983 0.0000 0.0000 21986.7761 -27237.0934 310.7062 -49223.8695 -27057.8369 310.2061 -8.0093 13.6604 311217.8702 -14.6918 -14.7922 LDB: ============= START OF LOAD BALANCING ============== 6251.35 LDB: ============== END OF LOAD BALANCING =============== 6251.35 LDB: =============== DONE WITH MIGRATION ================ 6251.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6251.71 LDB: Largest compute 90 load 0.039738 is 13.0% of average load 0.306111 LDB: Average compute 0.010258 is 3.4% of average load 0.306111 LDB: TIME 6251.71 LOAD: AVG 0.306111 MAX 0.336703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6251.71 LOAD: AVG 0.306111 MAX 0.336703 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6251.71 LOAD: AVG 0.306111 MAX 0.322582 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6251.72 LDB: =============== DONE WITH MIGRATION ================ 6251.72 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41655000 WRITING COORDINATES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41655000 61.0113 188.739 5.40813 188.739 -197.851 306.131 5.40813 306.131 315.065 GPRESSURE: 41655000 160.018 298.627 31.3964 152.433 -352.201 199.516 150.36 282.636 412.874 PRESSAVG: 41655000 -11.4418 95.9612 44.4675 95.9612 -29.7478 70.2206 44.4675 70.2206 3.27776 GPRESSAVG: 41655000 -10.8293 95.1392 45.2557 95.4327 -31.6299 68.8509 44.062 70.9967 3.8733 TIMING: 41655000 CPU: 6251.7, 0.00858627/step Wall: 6251.7, 0.00858627/step, 19.9035 hours remaining, 3808.742188 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: 41655000 1842.0556 10378.7148 6840.4277 86.3393 -67833.0414 -528.6712 0.0000 0.0000 21856.3251 -27357.8500 308.8628 -49214.1751 -27184.6815 310.7745 59.4084 73.5637 311318.3134 -12.6373 -12.8620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41655000 PRESSURE: 41655500 -336.579 101.87 187.337 101.87 39.8265 137.086 187.337 137.086 -153.704 GPRESSURE: 41655500 -240.033 86.4391 331.938 129.835 76.6597 258.712 -67.6931 321.774 -267.656 PRESSAVG: 41655500 101.101 85.2886 20.162 85.2886 -34.9045 44.7628 20.162 44.7628 27.7517 GPRESSAVG: 41655500 102.427 87.66 20.6051 82.5175 -35.3476 46.6733 19.6492 45.795 27.4459 TIMING: 41655500 CPU: 6255.97, 0.00853329/step Wall: 6255.97, 0.00853329/step, 19.7795 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41655500 1838.3868 10404.7438 6811.6493 78.9434 -68033.1470 -495.2743 0.0000 0.0000 21855.9500 -27538.7479 308.8575 -49394.6979 -27367.4208 308.9585 -150.1519 -143.6765 310918.8659 31.3160 31.5086 PRESSURE: 41656000 -331.282 -109.627 70.2328 -109.627 -68.0886 212.299 70.2328 212.299 -350.515 GPRESSURE: 41656000 -391.674 155.749 -50.3147 17.9544 -37.8223 167.719 -26.2309 335.391 -369.067 PRESSAVG: 41656000 55.5837 63.343 -44.4273 63.343 -80.2933 12.6467 -44.4273 12.6467 -6.93109 GPRESSAVG: 41656000 54.3652 59.9917 -46.1227 66.0776 -79.7605 12.5246 -45.0068 13.9191 -7.59986 TIMING: 41656000 CPU: 6260.18, 0.00841433/step Wall: 6260.18, 0.00841433/step, 19.5025 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41656000 1886.6357 10338.9028 6845.6845 76.5418 -67778.7460 -605.9711 0.0000 0.0000 21804.6260 -27432.3263 308.1322 -49236.9523 -27265.5468 308.7404 -249.9619 -266.1877 311981.7508 -10.5469 -10.9984 LDB: ============= START OF LOAD BALANCING ============== 6264.95 LDB: ============== END OF LOAD BALANCING =============== 6264.95 LDB: =============== DONE WITH MIGRATION ================ 6264.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6265.29 LDB: Largest compute 952 load 0.037498 is 12.6% of average load 0.297295 LDB: Average compute 0.010168 is 3.4% of average load 0.297295 LDB: TIME 6265.3 LOAD: AVG 0.297295 MAX 0.324669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6265.3 LOAD: AVG 0.297295 MAX 0.324669 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6265.3 LOAD: AVG 0.297295 MAX 0.313519 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6265.3 LDB: =============== DONE WITH MIGRATION ================ 6265.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41656500 261.016 135.537 273.152 135.537 -118.757 168.689 273.152 168.689 -233.888 GPRESSURE: 41656500 327.688 114.38 360.718 -24.0733 -112.527 197.876 180.44 319.921 -251.507 PRESSAVG: 41656500 -21.3017 17.6132 15.3728 17.6132 0.607293 -15.6163 15.3728 -15.6163 29.9379 GPRESSAVG: 41656500 -19.3399 19.1363 15.5312 19.5677 -0.688164 -14.0041 15.5993 -15.3897 30.1298 TIMING: 41656500 CPU: 6264.43, 0.00851135/step Wall: 6264.43, 0.00851135/step, 19.7262 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41656500 1877.2601 10444.8738 6872.6882 76.2098 -67949.0918 -527.3283 0.0000 0.0000 21905.2197 -27300.1685 309.5537 -49205.3882 -27134.9171 310.4067 -30.5433 -12.1150 311791.2900 3.0812 3.3672 PRESSURE: 41657000 -41.1005 -10.0615 -93.6863 -10.0615 -357.785 184.997 -93.6863 184.997 -319.95 GPRESSURE: 41657000 47.5038 72.2334 -144.009 -70.8957 -493.036 135.275 -31.9981 95.4372 -288.777 PRESSAVG: 41657000 -21.7964 34.3816 59.3602 34.3816 -13.099 20.4907 59.3602 20.4907 5.55884 GPRESSAVG: 41657000 -21.5411 33.284 58.457 32.5722 -13.1934 20.6819 61.4938 20.8816 4.19371 TIMING: 41657000 CPU: 6268.68, 0.00849735/step Wall: 6268.68, 0.00849735/step, 19.6926 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41657000 1886.7958 10280.6796 6849.6284 83.3389 -68002.7603 -510.8023 0.0000 0.0000 21811.1976 -27601.9223 308.2250 -49413.1199 -27430.3888 309.8775 -239.6119 -244.7696 310817.5340 -9.7789 -10.1803 PRESSURE: 41657500 -1.74646 -254.473 94.0387 -254.473 -616.913 -23.3586 94.0387 -23.3586 -992.329 GPRESSURE: 41657500 -24.2372 -172.93 73.9104 -157.309 -696.293 55.7251 106.234 102.265 -813.294 PRESSAVG: 41657500 46.7426 92.8742 18.1868 92.8742 -52.5556 53.8647 18.1868 53.8647 22.98 GPRESSAVG: 41657500 47.5985 95.0438 18.9 93.5555 -52.2963 53.9 16.6478 54.0096 22.3465 TIMING: 41657500 CPU: 6272.92, 0.00848028/step Wall: 6272.92, 0.00848028/step, 19.6519 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41657500 1894.1825 10247.5976 6896.3775 81.0522 -68207.1329 -532.8904 0.0000 0.0000 21914.5465 -27706.2670 309.6855 -49620.8136 -27538.4690 308.8312 -536.9962 -511.2748 309923.0081 5.7224 5.8829 LDB: ============= START OF LOAD BALANCING ============== 6278.58 LDB: ============== END OF LOAD BALANCING =============== 6278.58 LDB: =============== DONE WITH MIGRATION ================ 6278.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6278.93 LDB: Largest compute 952 load 0.039077 is 12.9% of average load 0.302374 LDB: Average compute 0.010214 is 3.4% of average load 0.302374 LDB: TIME 6278.93 LOAD: AVG 0.302374 MAX 0.327923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6278.94 LOAD: AVG 0.302374 MAX 0.327923 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6278.94 LOAD: AVG 0.302374 MAX 0.318717 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6278.94 LDB: =============== DONE WITH MIGRATION ================ 6278.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41658000 291.856 632.098 140.462 632.098 -229.721 123.512 140.462 123.512 -48.6896 GPRESSURE: 41658000 233.232 417.187 204.373 369.854 -202.142 277.624 93.4643 -108.742 62.9325 PRESSAVG: 41658000 51.9968 50.6067 45.0801 50.6067 -30.2005 30.9716 45.0801 30.9716 28.0617 GPRESSAVG: 41658000 52.8048 50.0203 46.13 50.6708 -30.894 30.7264 45.4179 30.8756 27.2488 TIMING: 41658000 CPU: 6277.23, 0.00862201/step Wall: 6277.23, 0.00862201/step, 19.9791 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41658000 1819.6530 10274.8383 6815.3177 87.3440 -67544.9241 -700.4605 0.0000 0.0000 22009.7732 -27238.4583 311.0312 -49248.2315 -27063.9765 309.3580 4.4819 31.3408 310073.1602 16.6193 16.3865 PRESSURE: 41658500 -7.36224 -108.5 141.312 -108.5 -254.487 -157.798 141.312 -157.798 -454.021 GPRESSURE: 41658500 -161.682 -76.0758 13.9962 -94.6617 -54.9051 -68.7162 131.038 -51.0048 -512.092 PRESSAVG: 41658500 55.81 -16.4834 15.8413 -16.4834 -42.0689 26.2731 15.8413 26.2731 2.29881 GPRESSAVG: 41658500 54.0857 -16.8872 15.5089 -16.8919 -39.5929 27.5637 13.0847 27.7426 3.06605 TIMING: 41658500 CPU: 6281.48, 0.00850427/step Wall: 6281.48, 0.00850427/step, 19.7051 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41658500 1869.7318 10226.2095 6855.6354 80.4149 -67473.7745 -824.7353 0.0000 0.0000 21956.6820 -27309.8362 310.2810 -49266.5182 -27125.7258 310.0152 -238.6235 -242.8930 309824.1045 5.3466 5.8529 PRESSURE: 41659000 -613.577 -130.427 -174.595 -130.427 -859.429 -25.0346 -174.595 -25.0346 -354.406 GPRESSURE: 41659000 -766.181 30.8126 -175.82 -182.458 -764.733 -19.2519 -110.959 98.0087 -235.455 PRESSAVG: 41659000 20.1441 44.1645 -15.793 44.1645 -21.9003 -9.05744 -15.793 -9.05744 29.2849 GPRESSAVG: 41659000 20.0693 44.0643 -14.2472 44.619 -23.1199 -8.45943 -15.0431 -10.54 29.8994 TIMING: 41659000 CPU: 6285.72, 0.00846656/step Wall: 6285.72, 0.00846656/step, 19.6165 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41659000 1890.5782 10264.7779 6866.6025 81.5926 -67564.5769 -823.7415 0.0000 0.0000 21850.6737 -27434.0935 308.7829 -49284.7672 -27266.6040 309.8493 -609.1375 -588.7901 310647.4860 9.1762 8.9496 PRESSURE: 41659500 -197.192 -107.924 19.5394 -107.924 -274.893 143.897 19.5394 143.897 -128.714 GPRESSURE: 41659500 -273.853 72.2674 125.741 -26.7294 -187.546 231.796 289.987 305.352 -52.6972 PRESSAVG: 41659500 -31.879 86.939 -13.4848 86.939 -7.61603 -22.8529 -13.4848 -22.8529 -13.2974 GPRESSAVG: 41659500 -32.9645 85.4592 -15.5337 88.6359 -8.14091 -22.9035 -11.0926 -23.6908 -12.4129 TIMING: 41659500 CPU: 6289.96, 0.00849016/step Wall: 6289.96, 0.00849016/step, 19.67 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41659500 1877.4341 10154.0554 6866.2113 82.7123 -67472.3394 -936.3133 0.0000 0.0000 21939.4954 -27488.7442 310.0381 -49428.2396 -27312.6347 309.3811 -200.2662 -171.3655 311443.0984 -17.5975 -17.8394 LDB: ============= START OF LOAD BALANCING ============== 6292.19 LDB: ============== END OF LOAD BALANCING =============== 6292.19 LDB: =============== DONE WITH MIGRATION ================ 6292.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6292.54 LDB: Largest compute 952 load 0.040646 is 13.7% of average load 0.297128 LDB: Average compute 0.010197 is 3.4% of average load 0.297128 LDB: TIME 6292.54 LOAD: AVG 0.297128 MAX 0.323917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6292.54 LOAD: AVG 0.297128 MAX 0.323917 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6292.54 LOAD: AVG 0.297128 MAX 0.312988 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6292.54 LDB: =============== DONE WITH MIGRATION ================ 6292.55 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41660000 WRITING COORDINATES TO RESTART FILE AT STEP 41660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41660000 -552.86 -266.887 77.0614 -266.887 -110.558 471.373 77.0614 471.373 1103.35 GPRESSURE: 41660000 -420.838 -118.87 258.538 -105.758 -25.5967 313.926 -24.4367 359.869 926.396 PRESSAVG: 41660000 -57.4152 59.7074 -5.45901 59.7074 -17.8691 72.0161 -5.45901 72.0161 7.49754 GPRESSAVG: 41660000 -57.9809 58.6858 -4.77851 60.0349 -18.2138 72.8908 -6.02078 73.7635 7.45167 TIMING: 41660000 CPU: 6294.26, 0.00860216/step Wall: 6294.26, 0.00860216/step, 19.9283 hours remaining, 3808.742188 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: 41660000 1854.5060 10279.0634 6861.2797 76.2997 -67661.3572 -591.9983 0.0000 0.0000 21903.5878 -27278.6190 309.5307 -49182.2067 -27109.9733 310.6443 146.6455 159.9870 310785.8146 -22.5956 -22.9143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41660000 PRESSURE: 41660500 576.582 -42.831 -48.758 -42.831 102.715 296.301 -48.758 296.301 397.203 GPRESSURE: 41660500 492.113 -132.54 -281.193 83.9743 116.654 274.525 -19.1572 411.474 513.123 PRESSAVG: 41660500 18.1986 -23.077 10.5627 -23.077 -56.554 -3.51812 10.5627 -3.51812 -24.7094 GPRESSAVG: 41660500 16.8679 -23.6398 10.3044 -24.9381 -55.7938 -4.41372 11.8341 -4.50933 -22.1875 TIMING: 41660500 CPU: 6298.58, 0.00862664/step Wall: 6298.58, 0.00862664/step, 19.9838 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41660500 1920.7208 10292.5737 6854.7941 85.1974 -67865.0186 -466.0504 0.0000 0.0000 21909.2774 -27268.5056 309.6111 -49177.7831 -27100.1661 310.1151 358.8334 373.9630 310102.8172 -21.0216 -20.3711 PRESSURE: 41661000 472.976 117.601 209.107 117.601 -6.3911 429.207 209.107 429.207 -399.622 GPRESSURE: 41661000 580.262 155.38 192.21 5.19757 -18.9354 444.818 51.2928 301.737 -359.994 PRESSAVG: 41661000 2.99395 0.243239 72.1226 0.243239 22.3217 -44.3622 72.1226 -44.3622 9.06016 GPRESSAVG: 41661000 3.02943 1.40748 72.252 0.082961 20.0963 -43.9964 71.7215 -45.2384 9.46349 TIMING: 41661000 CPU: 6302.86, 0.0085694/step Wall: 6302.86, 0.0085694/step, 19.8501 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41661000 1885.9220 10307.0436 6917.2841 72.4341 -67885.1893 -625.9979 0.0000 0.0000 21979.4222 -27349.0813 310.6023 -49328.5035 -27176.6967 310.0396 22.3209 67.1108 310931.9848 11.4586 10.8631 LDB: ============= START OF LOAD BALANCING ============== 6305.94 LDB: ============== END OF LOAD BALANCING =============== 6305.94 LDB: =============== DONE WITH MIGRATION ================ 6305.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6306.29 LDB: Largest compute 952 load 0.044086 is 14.5% of average load 0.304293 LDB: Average compute 0.010255 is 3.4% of average load 0.304293 LDB: TIME 6306.3 LOAD: AVG 0.304293 MAX 0.3289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6306.3 LOAD: AVG 0.304293 MAX 0.3289 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6306.3 LOAD: AVG 0.304293 MAX 0.320906 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6306.31 LDB: =============== DONE WITH MIGRATION ================ 6306.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41661500 154.762 -90.8256 173.176 -90.8256 637.773 -136.565 173.176 -136.565 360.189 GPRESSURE: 41661500 188.564 -80.2221 54.7442 -151.206 680.226 76.1244 223.287 -229.297 257.726 PRESSAVG: 41661500 16.1144 68.5083 2.9605 68.5083 -26.0997 23.3668 2.9605 23.3668 -14.4994 GPRESSAVG: 41661500 16.7499 69.4834 3.0377 70.0378 -25.4638 25.1013 4.11616 26.3929 -15.545 TIMING: 41661500 CPU: 6307.13, 0.00853541/step Wall: 6307.13, 0.0085354/step, 19.7701 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41661500 1876.4082 10311.9691 6997.8596 77.8826 -68169.0970 -292.4670 0.0000 0.0000 21939.2149 -27258.2296 310.0341 -49197.4445 -27093.4443 309.9831 384.2410 375.5057 310371.1300 -8.1616 -8.0863 PRESSURE: 41662000 -300.928 196.278 299.464 196.278 496.086 -172.644 299.464 -172.644 261.021 GPRESSURE: 41662000 -169.597 32.0932 172.846 205.321 372.275 -177.187 479.945 -250.764 311.446 PRESSAVG: 41662000 23.3968 46.6317 94.055 46.6317 15.2681 -3.5248 94.055 -3.5248 14.6181 GPRESSAVG: 41662000 23.9071 46.4917 95.2489 48.192 16.1919 -2.90616 92.1977 -1.68847 12.2209 TIMING: 41662000 CPU: 6311.37, 0.00848953/step Wall: 6311.37, 0.00848953/step, 19.6627 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41662000 1872.7437 10168.4230 6909.5614 84.9017 -67737.3231 -654.9388 0.0000 0.0000 21909.4089 -27447.2232 309.6129 -49356.6321 -27269.3172 309.8313 152.0595 171.3746 310638.5180 17.7610 17.4399 PRESSURE: 41662500 -46.2235 82.3612 -525.986 82.3612 -258.361 112.042 -525.986 112.042 414.797 GPRESSURE: 41662500 15.2079 115.639 -461.307 -26.3647 -301.036 130.285 -389.568 31.5858 460.508 PRESSAVG: 41662500 16.4419 26.8017 17.2207 26.8017 -33.3339 -1.23714 17.2207 -1.23714 -12.0625 GPRESSAVG: 41662500 14.7668 24.911 18.7707 27.0348 -32.6076 -1.44789 17.6802 -3.14208 -11.5189 TIMING: 41662500 CPU: 6315.64, 0.0085358/step Wall: 6315.64, 0.0085358/step, 19.7687 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41662500 1859.2267 10416.7473 6844.7195 79.2598 -67652.9585 -644.5386 0.0000 0.0000 21899.0533 -27198.4906 309.4666 -49097.5439 -27031.1735 310.4458 36.7374 58.2266 310070.9025 -9.6515 -9.7866 LDB: ============= START OF LOAD BALANCING ============== 6319.58 LDB: ============== END OF LOAD BALANCING =============== 6319.59 LDB: =============== DONE WITH MIGRATION ================ 6319.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6319.94 LDB: Largest compute 952 load 0.038117 is 12.4% of average load 0.308210 LDB: Average compute 0.010234 is 3.3% of average load 0.308210 LDB: TIME 6319.94 LOAD: AVG 0.30821 MAX 0.336973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6319.95 LOAD: AVG 0.30821 MAX 0.336973 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6319.95 LOAD: AVG 0.30821 MAX 0.324907 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6319.95 LDB: =============== DONE WITH MIGRATION ================ 6319.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41663000 -289.198 54.8865 -94.8414 54.8865 -427.777 110.719 -94.8414 110.719 -181.721 GPRESSURE: 41663000 -371.693 29.5194 -243.121 -58.9721 -377.598 96.6756 -77.2826 -107.214 -102.37 PRESSAVG: 41663000 9.03732 76.416 -5.9057 76.416 -37.234 45.6742 -5.9057 45.6742 15.1017 GPRESSAVG: 41663000 9.21564 77.2549 -7.04904 75.1664 -36.6455 45.8958 -4.88518 44.3595 13.4245 TIMING: 41663000 CPU: 6319.92, 0.0085582/step Wall: 6319.92, 0.0085582/step, 19.8194 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41663000 1852.4219 10398.2248 6927.6062 95.5167 -67763.4464 -751.6646 0.0000 0.0000 21970.5475 -27270.7940 310.4769 -49241.3415 -27101.6551 310.3224 -299.5651 -283.8869 309766.9924 -4.3650 -4.6684 PRESSURE: 41663500 -31.952 479.195 -30.7678 479.195 195.166 -421.236 -30.7678 -421.236 -117.631 GPRESSURE: 41663500 -84.9224 254.897 18.6773 363.268 255.744 -461.059 -56.9161 -259.014 -137.158 PRESSAVG: 41663500 -17.6344 21.1697 -18.5626 21.1697 1.09262 -8.0627 -18.5626 -8.0627 -19.708 GPRESSAVG: 41663500 -17.2887 20.5537 -17.7165 23.1524 -0.75502 -9.99622 -18.5364 -6.3505 -19.442 TIMING: 41663500 CPU: 6324.2, 0.00855429/step Wall: 6324.2, 0.00855429/step, 19.8091 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41663500 1856.3056 10321.2406 6834.4407 80.6526 -67751.1600 -693.6504 0.0000 0.0000 21928.7124 -27423.4585 309.8857 -49352.1709 -27245.1945 310.0372 15.1941 11.2212 310851.9812 -12.0833 -12.4952 PRESSURE: 41664000 -686.626 -79.5409 -381.779 -79.5409 -765.371 -212.143 -381.779 -212.143 175.513 GPRESSURE: 41664000 -560.404 -80.6348 -226.982 -96.9595 -770.894 -363.002 -452.454 35.0621 136.185 PRESSAVG: 41664000 -30.6159 -9.4375 16.8373 -9.4375 9.13481 10.4984 16.8373 10.4984 -20.9649 GPRESSAVG: 41664000 -30.7448 -11.2573 16.9469 -9.49438 9.1569 12.2056 17.1403 8.56595 -21.6312 TIMING: 41664000 CPU: 6328.49, 0.00858171/step Wall: 6328.49, 0.00858171/step, 19.8714 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41664000 1883.3945 10217.9930 6890.3770 80.2832 -67747.1458 -733.3101 0.0000 0.0000 21880.1943 -27528.2138 309.2001 -49408.4082 -27355.0870 309.6515 -425.4945 -398.3711 310648.3451 -14.1487 -14.4064 LDB: ============= START OF LOAD BALANCING ============== 6333.29 LDB: ============== END OF LOAD BALANCING =============== 6333.29 LDB: =============== DONE WITH MIGRATION ================ 6333.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6333.65 LDB: Largest compute 952 load 0.041033 is 13.5% of average load 0.303785 LDB: Average compute 0.010225 is 3.4% of average load 0.303785 LDB: TIME 6333.65 LOAD: AVG 0.303785 MAX 0.33504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6333.65 LOAD: AVG 0.303785 MAX 0.33504 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6333.66 LOAD: AVG 0.303785 MAX 0.320299 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6333.66 LDB: =============== DONE WITH MIGRATION ================ 6333.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41664500 -201.042 -195.339 16.2708 -195.339 -536.729 188.075 16.2708 188.075 -148.479 GPRESSURE: 41664500 -138.274 -270.326 129.668 -113.872 -479.102 161.86 43.4659 50.5487 -182.733 PRESSAVG: 41664500 -6.74796 40.8617 -33.6001 40.8617 -4.92282 -53.78 -33.6001 -53.78 9.50964 GPRESSAVG: 41664500 -7.74242 42.5372 -33.9839 39.0298 -5.4907 -54.6337 -32.0583 -53.4844 10.7585 TIMING: 41664500 CPU: 6332.78, 0.00858441/step Wall: 6332.78, 0.00858441/step, 19.8765 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41664500 1911.5383 10420.8153 6811.3873 74.0890 -67723.2243 -728.0879 0.0000 0.0000 21690.0102 -27543.4721 306.5125 -49233.4824 -27379.7308 308.7774 -295.4167 -266.7033 311755.4540 -0.7204 -0.8249 WRITING COORDINATES TO DCD FILE AT STEP 41665000 WRITING COORDINATES TO RESTART FILE AT STEP 41665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41665000 238.583 -68.5547 403.649 -68.5547 592.889 -442.721 403.649 -442.721 -178.677 GPRESSURE: 41665000 293.059 -94.6472 286.992 -61.322 531.52 -545.308 368.02 -311.714 -198.212 PRESSAVG: 41665000 14.9065 -0.875711 19.8132 -0.875711 -46.9067 -41.978 19.8132 -41.978 13.0803 GPRESSAVG: 41665000 15.965 -0.283888 19.0248 -1.45282 -45.8861 -42.8038 17.7848 -42.8165 14.5277 TIMING: 41665000 CPU: 6337.06, 0.00855249/step Wall: 6337.06, 0.00855248/step, 19.8014 hours remaining, 3808.742188 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: 41665000 1817.8261 10414.7997 6886.3903 74.2608 -67778.4007 -643.7143 0.0000 0.0000 21889.5312 -27339.3070 309.3320 -49228.8382 -27166.1252 308.5109 217.5981 208.7889 310385.4969 -6.3066 -5.1311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41665000 PRESSURE: 41665500 -238.8 -206.009 33.7911 -206.009 124.31 -7.9693 33.7911 -7.9693 -40.9761 GPRESSURE: 41665500 33.515 -296.36 50.5578 -372.903 178.011 -146.708 297.625 80.8821 -223.481 PRESSAVG: 41665500 -24.7063 -42.9008 16.8104 -42.9008 -12.4908 -87.9681 16.8104 -87.9681 29.528 GPRESSAVG: 41665500 -25.8561 -42.8686 17.0842 -42.7747 -12.1881 -89.6981 18.1325 -89.9172 28.9428 TIMING: 41665500 CPU: 6341.34, 0.0085741/step Wall: 6341.34, 0.0085741/step, 19.8502 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41665500 1865.3369 10321.2968 6871.4950 90.4582 -67549.1378 -811.6857 0.0000 0.0000 22008.3056 -27203.9310 311.0105 -49212.2366 -27036.3918 309.8904 -51.8221 -3.9850 310943.0382 -2.5563 -3.0338 LDB: ============= START OF LOAD BALANCING ============== 6347.01 LDB: ============== END OF LOAD BALANCING =============== 6347.01 LDB: =============== DONE WITH MIGRATION ================ 6347.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6347.37 LDB: Largest compute 952 load 0.039784 is 13.1% of average load 0.304180 LDB: Average compute 0.010237 is 3.4% of average load 0.304180 LDB: TIME 6347.37 LOAD: AVG 0.30418 MAX 0.328359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6347.37 LOAD: AVG 0.30418 MAX 0.328359 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6347.37 LOAD: AVG 0.30418 MAX 0.320633 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6347.38 LDB: =============== DONE WITH MIGRATION ================ 6347.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41666000 -241.35 -204.873 -57.2062 -204.873 -147.018 -6.35128 -57.2062 -6.35128 504.438 GPRESSURE: 41666000 -166.841 -142.219 -108.491 -264.753 -115.107 -97.2341 31.4327 120.74 424.481 PRESSAVG: 41666000 -41.8217 -11.3677 44.7252 -11.3677 -9.74054 37.5383 44.7252 37.5383 -1.72965 GPRESSAVG: 41666000 -43.1614 -10.8493 45.1925 -11.2703 -8.73279 35.6909 46.2542 40.1779 -2.13256 TIMING: 41666000 CPU: 6345.66, 0.00864051/step Wall: 6345.66, 0.00864051/step, 20.0028 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41666000 1879.1495 10416.5225 6860.2470 80.4235 -67676.0610 -661.2305 0.0000 0.0000 21931.9330 -27169.0160 309.9312 -49100.9490 -27011.2876 311.7254 38.6900 47.5110 310820.3659 -17.7640 -18.0089 PRESSURE: 41666500 747.68 32.6664 -84.0626 32.6664 -78.7126 -158.976 -84.0626 -158.976 -375.481 GPRESSURE: 41666500 748.561 76.6879 73.1616 58.0006 -91.3619 -163.558 -32.0353 -104.1 -259.691 PRESSAVG: 41666500 0.112543 40.1681 40.1345 40.1681 -5.08865 -4.19488 40.1345 -4.19488 -43.7131 GPRESSAVG: 41666500 -0.870804 40.6921 40.6095 41.067 -7.75045 -0.221988 40.4448 -3.60675 -41.4581 TIMING: 41666500 CPU: 6349.93, 0.00853468/step Wall: 6349.93, 0.00853468/step, 19.7566 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41666500 1866.1378 10418.1794 6889.1635 85.3347 -67666.9352 -646.1676 0.0000 0.0000 22018.7006 -27035.5869 311.1574 -49054.2874 -26868.3647 310.7829 97.8288 132.5027 310545.4436 -16.2297 -16.6931 PRESSURE: 41667000 245.617 278.455 -117.162 278.455 657.255 -384.801 -117.162 -384.801 450.217 GPRESSURE: 41667000 151.03 311.826 -156.041 249.466 737.145 -410.643 -103.772 -165.809 488.097 PRESSAVG: 41667000 -68.0296 24.2883 9.78259 24.2883 19.2679 -10.6609 9.78259 -10.6609 -5.5307 GPRESSAVG: 41667000 -69.0055 25.7602 8.66951 23.9878 19.921 -10.7309 10.1404 -12.946 -6.6596 TIMING: 41667000 CPU: 6354.22, 0.00857238/step Wall: 6354.22, 0.00857238/step, 19.8427 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41667000 1830.4745 10300.1053 6877.3005 78.7816 -67895.3866 -477.8085 0.0000 0.0000 21912.6311 -27373.9021 309.6585 -49286.5332 -27199.1562 310.9072 451.0295 458.7573 310361.4990 -18.0974 -18.5814 PRESSURE: 41667500 82.2462 -137.243 227.789 -137.243 574.329 -93.9582 227.789 -93.9582 666.524 GPRESSURE: 41667500 154.535 -70.6306 91.7923 -2.81022 531.407 -127.325 242.56 -255.497 688.794 PRESSAVG: 41667500 45.8774 -7.39109 81.0708 -7.39109 -4.11328 15.9654 81.0708 15.9654 13.0883 GPRESSAVG: 41667500 47.1335 -6.62391 81.0731 -4.43529 -4.77754 17.3103 80.6697 14.3856 11.4563 TIMING: 41667500 CPU: 6358.5, 0.0085591/step Wall: 6358.5, 0.0085591/step, 19.8108 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41667500 1855.3997 10323.6964 6834.8969 95.3990 -67935.5176 -566.2740 0.0000 0.0000 21974.0439 -27418.3556 310.5263 -49392.3996 -27249.5718 309.8163 441.0330 458.2454 310075.8567 18.2841 17.9374 LDB: ============= START OF LOAD BALANCING ============== 6360.73 LDB: ============== END OF LOAD BALANCING =============== 6360.73 LDB: =============== DONE WITH MIGRATION ================ 6360.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6361.07 LDB: Largest compute 2936 load 0.039328 is 13.3% of average load 0.296345 LDB: Average compute 0.010210 is 3.4% of average load 0.296345 LDB: TIME 6361.07 LOAD: AVG 0.296345 MAX 0.326527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6361.08 LOAD: AVG 0.296345 MAX 0.326527 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6361.08 LOAD: AVG 0.296345 MAX 0.312463 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6361.08 LDB: =============== DONE WITH MIGRATION ================ 6361.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41668000 111.366 275.29 -407.219 275.29 88.628 321.231 -407.219 321.231 592.423 GPRESSURE: 41668000 97.4339 186.757 -318.184 68.7208 72.6707 500.829 -305.84 121.217 655.274 PRESSAVG: 41668000 73.3041 8.47422 15.9032 8.47422 -50.9465 1.34712 15.9032 1.34712 13.2899 GPRESSAVG: 41668000 72.4406 9.40766 16.577 7.46407 -50.9768 0.0833323 14.8931 1.2961 12.6416 TIMING: 41668000 CPU: 6362.74, 0.00848243/step Wall: 6362.74, 0.00848244/step, 19.6321 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41668000 1885.1185 10308.5455 6827.7131 91.2003 -67830.1899 -644.7880 0.0000 0.0000 21752.2362 -27610.1643 307.3918 -49362.4005 -27436.9717 308.9742 264.1392 275.1264 309887.1540 11.8825 11.3685 PRESSURE: 41668500 -6.59441 -436.451 -246.664 -436.451 -102.206 130.103 -246.664 130.103 541.603 GPRESSURE: 41668500 132.513 -175.699 -399.078 -604.078 -105.141 14.3664 -265.784 72.2989 449.039 PRESSAVG: 41668500 58.8236 87.3847 -2.63858 87.3847 -62.2169 35.7238 -2.63858 35.7238 -1.82146 GPRESSAVG: 41668500 57.9535 87.6106 -2.16717 87.7401 -62.4788 38.7435 -1.52572 34.4562 -2.76994 TIMING: 41668500 CPU: 6367.04, 0.0086137/step Wall: 6367.04, 0.0086137/step, 19.9347 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41668500 1902.5261 10249.9595 6845.4486 88.1117 -68070.8051 -483.3402 0.0000 0.0000 21799.2189 -27668.8804 308.0558 -49468.0994 -27491.9084 308.4585 144.2674 158.8036 310067.3018 -1.7383 -2.4318 PRESSURE: 41669000 25.4716 -312.793 -60.7337 -312.793 -350.698 31.4363 -60.7337 31.4363 -454.714 GPRESSURE: 41669000 112.991 -214.117 -117.399 -175.243 -420.279 8.41672 62.3563 -27.4749 -349.934 PRESSAVG: 41669000 83.3778 -0.356907 -20.886 -0.356907 -69.662 -53.2553 -20.886 -53.2553 -15.0646 GPRESSAVG: 41669000 83.4925 1.96676 -22.4864 -0.0596175 -69.0027 -52.4691 -18.7345 -53.9767 -14.698 TIMING: 41669000 CPU: 6371.31, 0.00853611/step Wall: 6371.31, 0.00853611/step, 19.754 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41669000 1846.9011 10273.7704 6858.3598 85.9480 -67958.4135 -601.0419 0.0000 0.0000 21808.0638 -27686.4123 308.1808 -49494.4761 -27510.9938 308.0075 -259.9800 -219.0739 311089.1182 -0.4496 -0.0694 LDB: ============= START OF LOAD BALANCING ============== 6374.42 LDB: ============== END OF LOAD BALANCING =============== 6374.42 LDB: =============== DONE WITH MIGRATION ================ 6374.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6374.75 LDB: Largest compute 138 load 0.038703 is 13.1% of average load 0.296445 LDB: Average compute 0.010225 is 3.4% of average load 0.296445 LDB: TIME 6374.76 LOAD: AVG 0.296445 MAX 0.328299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6374.76 LOAD: AVG 0.296445 MAX 0.328299 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6374.76 LOAD: AVG 0.296445 MAX 0.312661 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6374.76 LDB: =============== DONE WITH MIGRATION ================ 6374.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41669500 -557.774 195.2 -4.053 195.2 -537.032 -29.3492 -4.053 -29.3492 -470.256 GPRESSURE: 41669500 -493.574 96.5642 -14.1115 89.3353 -564.077 -101.809 -26.1554 141.911 -421.643 PRESSAVG: 41669500 76.2735 -62.6386 75.3173 -62.6386 -57.9307 33.4119 75.3173 33.4119 -1.94513 GPRESSAVG: 41669500 75.7082 -62.5071 76.361 -64.4352 -57.5443 30.343 73.6103 34.804 -2.37596 TIMING: 41669500 CPU: 6375.6, 0.00857345/step Wall: 6375.6, 0.00857345/step, 19.8392 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41669500 1882.3600 10310.8024 6900.8596 82.2998 -67600.6254 -715.3939 0.0000 0.0000 21893.4589 -27246.2385 309.3875 -49139.6974 -27078.8100 308.6882 -521.6873 -493.0978 311716.2407 5.4659 5.2627 WRITING COORDINATES TO DCD FILE AT STEP 41670000 WRITING COORDINATES TO RESTART FILE AT STEP 41670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41670000 604.964 272.862 55.6734 272.862 -108.657 -209.942 55.6734 -209.942 -265.526 GPRESSURE: 41670000 450.573 375.306 150.174 251.494 -71.3031 -42.4153 104.397 -34.7854 -133.564 PRESSAVG: 41670000 60.4652 -58.7246 62.4097 -58.7246 -73.6131 -27.5873 62.4097 -27.5873 15.8031 GPRESSAVG: 41670000 57.3104 -57.362 63.2337 -56.1812 -71.8763 -26.9587 61.5969 -27.2789 16.1125 TIMING: 41670000 CPU: 6379.91, 0.00861742/step Wall: 6379.91, 0.00861742/step, 19.9397 hours remaining, 3808.742188 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: 41670000 1868.4298 10219.9460 6859.8693 89.3648 -67540.4989 -725.3835 0.0000 0.0000 21783.8467 -27444.4257 307.8385 -49228.2724 -27277.4028 309.6901 76.9273 81.9020 311198.0288 0.8851 0.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41670000 PRESSURE: 41670500 175.51 -162.934 -178.508 -162.934 447.025 -170.606 -178.508 -170.606 -98.2093 GPRESSURE: 41670500 188.348 -205.242 -263.791 -173.563 351.492 -139.632 -46.2924 -72.0398 86.9785 PRESSAVG: 41670500 123.378 -53.7847 -20.1682 -53.7847 -97.7509 -24.2863 -20.1682 -24.2863 -22.6418 GPRESSAVG: 41670500 124.358 -53.91 -17.7324 -55.2242 -98.9408 -22.8953 -20.4316 -24.7681 -21.4496 TIMING: 41670500 CPU: 6384.16, 0.00849982/step Wall: 6384.16, 0.00849982/step, 19.6665 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41670500 1800.8633 10406.3321 6865.3563 86.0548 -67770.0596 -647.3694 0.0000 0.0000 21991.9352 -27266.8874 310.7791 -49258.8226 -27095.1095 309.9974 174.7752 208.9395 309837.4926 0.9950 1.3224 LDB: ============= START OF LOAD BALANCING ============== 6388.1 LDB: ============== END OF LOAD BALANCING =============== 6388.1 LDB: =============== DONE WITH MIGRATION ================ 6388.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6388.45 LDB: Largest compute 140 load 0.040661 is 13.5% of average load 0.301719 LDB: Average compute 0.010217 is 3.4% of average load 0.301719 LDB: TIME 6388.46 LOAD: AVG 0.301719 MAX 0.327774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6388.46 LOAD: AVG 0.301719 MAX 0.327774 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6388.46 LOAD: AVG 0.301719 MAX 0.317654 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6388.46 LDB: =============== DONE WITH MIGRATION ================ 6388.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41671000 -449.992 174.623 -259.955 174.623 -277.126 -232.51 -259.955 -232.51 310.625 GPRESSURE: 41671000 -163.788 206.521 -112.173 236.979 -410.212 -346.222 -251.538 -308.704 244.239 PRESSAVG: 41671000 67.0616 26.1418 56.6106 26.1418 -49.308 42.0638 56.6106 42.0638 16.0598 GPRESSAVG: 41671000 68.5125 25.5104 56.5255 24.7195 -51.2376 41.6945 56.8588 42.9752 15.0167 TIMING: 41671000 CPU: 6388.44, 0.00856091/step Wall: 6388.44, 0.00856091/step, 19.8066 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41671000 1845.7944 10413.4956 6861.2605 83.3683 -67605.8984 -799.5957 0.0000 0.0000 22121.2862 -27080.2891 312.6071 -49201.5753 -26903.8149 311.4769 -138.8310 -109.9204 312197.2435 11.2711 10.7639 PRESSURE: 41671500 -97.0946 -42.8395 124.39 -42.8395 -226.271 -137.586 124.39 -137.586 -83.6153 GPRESSURE: 41671500 -204.873 -107.326 -7.07314 -74.4932 -213.237 -217.971 25.6973 -278.888 82.8824 PRESSAVG: 41671500 20.0592 26.6033 64.5615 26.6033 -52.3398 13.1365 64.5615 13.1365 6.1173 GPRESSAVG: 41671500 19.9188 27.14 65.8057 28.5414 -51.7086 11.9771 63.8554 13.6483 6.11775 TIMING: 41671500 CPU: 6392.72, 0.0085645/step Wall: 6392.72, 0.0085645/step, 19.8137 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41671500 1912.1126 10369.3029 6841.9637 76.0880 -67789.7601 -572.9795 0.0000 0.0000 21910.3761 -27252.8964 309.6266 -49163.2724 -27073.3729 311.2907 -135.6602 -111.7426 311687.2516 -8.7211 -8.5573 PRESSURE: 41672000 466.702 59.8913 342.39 59.8913 -380.393 101.582 342.39 101.582 567.024 GPRESSURE: 41672000 526.037 -223.422 421.142 -95.8579 -352.385 83.1191 203.271 -90.2119 476.661 PRESSAVG: 41672000 59.1231 -25.3502 44.1923 -25.3502 7.93889 -2.07893 44.1923 -2.07893 -3.76272 GPRESSAVG: 41672000 58.7225 -22.9852 43.4762 -27.0459 6.3401 -3.27622 44.5486 -3.21776 -2.69759 TIMING: 41672000 CPU: 6397.01, 0.00858419/step Wall: 6397.01, 0.0085842/step, 19.8581 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41672000 1867.5927 10194.9317 6944.9313 79.4982 -67663.7617 -606.9996 0.0000 0.0000 21971.2006 -27212.6068 310.4861 -49183.8074 -27046.2794 310.6943 217.7774 216.7710 310071.2869 21.0998 20.7883 LDB: ============= START OF LOAD BALANCING ============== 6401.86 LDB: ============== END OF LOAD BALANCING =============== 6401.86 LDB: =============== DONE WITH MIGRATION ================ 6401.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6402.21 LDB: Largest compute 140 load 0.043363 is 14.6% of average load 0.297047 LDB: Average compute 0.010239 is 3.4% of average load 0.297047 LDB: TIME 6402.21 LOAD: AVG 0.297047 MAX 0.328164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6402.21 LOAD: AVG 0.297047 MAX 0.328164 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6402.21 LOAD: AVG 0.297047 MAX 0.313055 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6402.22 LDB: =============== DONE WITH MIGRATION ================ 6402.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41672500 -183.851 -433.22 -135.527 -433.22 -413.14 -103.474 -135.527 -103.474 322.65 GPRESSURE: 41672500 -86.316 -403.594 -174.601 -340.466 -446.156 -107.64 -163.071 -23.5189 287.495 PRESSAVG: 41672500 -34.0589 -45.0558 52.7335 -45.0558 -7.98032 -36.2862 52.7335 -36.2862 -9.12784 GPRESSAVG: 41672500 -33.53 -46.2295 51.2799 -42.4642 -7.61178 -36.1245 53.0038 -34.2197 -9.94227 TIMING: 41672500 CPU: 6401.36, 0.00869424/step Wall: 6401.36, 0.00869424/step, 20.1115 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41672500 1909.6857 10294.6950 6867.2796 69.4864 -67653.0780 -640.8577 0.0000 0.0000 22041.2333 -27111.5557 311.4758 -49152.7890 -26937.3462 311.1322 -91.4471 -81.6589 311987.7982 -17.0557 -17.0280 PRESSURE: 41673000 84.558 -30.0408 55.8365 -30.0408 -249.494 26.0065 55.8365 26.0065 571.639 GPRESSURE: 41673000 163.704 -94.3953 10.4906 117.284 -133.833 -50.554 75.3327 96.9655 468.953 PRESSAVG: 41673000 18.2521 -29.8691 -4.73289 -29.8691 -57.1698 -0.371922 -4.73289 -0.371922 6.36676 GPRESSAVG: 41673000 18.7423 -28.8637 -5.23085 -29.1962 -54.3934 -0.617636 -4.92851 -1.0798 8.31881 TIMING: 41673000 CPU: 6405.61, 0.008508/step Wall: 6405.61, 0.008508/step, 19.6795 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41673000 1839.0185 10401.1739 6808.3850 86.6483 -67700.0587 -604.7250 0.0000 0.0000 22102.4275 -27067.1304 312.3406 -49169.5579 -26886.9672 311.4167 135.5676 166.2747 310238.6228 -10.8503 -9.1108 PRESSURE: 41673500 -607.465 335.37 373.426 335.37 96.5167 -213.473 373.426 -213.473 -538.87 GPRESSURE: 41673500 -351.467 404.784 284.381 413.179 -50.6654 -320.611 432.707 -525.538 -621.171 PRESSAVG: 41673500 51.9653 -31.0703 36.8455 -31.0703 -39.9059 -10.3719 36.8455 -10.3719 49.9642 GPRESSAVG: 41673500 53.8063 -31.8848 37.8309 -31.9131 -40.2851 -10.7848 36.8704 -10.0354 48.1227 TIMING: 41673500 CPU: 6409.87, 0.00852144/step Wall: 6409.87, 0.00852144/step, 19.7094 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41673500 1865.0682 10331.4078 6871.0484 88.4567 -67816.4586 -611.5107 0.0000 0.0000 21958.1899 -27313.7983 310.3023 -49271.9882 -27133.0745 311.6213 -349.9393 -341.1011 309925.6415 20.6745 20.5480 LDB: ============= START OF LOAD BALANCING ============== 6415.53 LDB: ============== END OF LOAD BALANCING =============== 6415.53 LDB: =============== DONE WITH MIGRATION ================ 6415.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6415.87 LDB: Largest compute 952 load 0.038958 is 13.1% of average load 0.296329 LDB: Average compute 0.010206 is 3.4% of average load 0.296329 LDB: TIME 6415.87 LOAD: AVG 0.296329 MAX 0.322676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6415.88 LOAD: AVG 0.296329 MAX 0.322676 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6415.88 LOAD: AVG 0.296329 MAX 0.312446 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6415.88 LDB: =============== DONE WITH MIGRATION ================ 6415.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41674000 64.9912 -250.008 353.124 -250.008 -594.294 216.177 353.124 216.177 155.275 GPRESSURE: 41674000 122.127 -73.5272 254.182 -268.211 -486.874 209.724 164.679 33.4627 70.0177 PRESSAVG: 41674000 113.021 -72.0089 33.4135 -72.0089 -112.371 8.4048 33.4135 8.4048 -2.84549 GPRESSAVG: 41674000 112.438 -73.6927 34.2435 -73.7489 -109.47 8.53538 33.5923 6.62484 -1.8167 TIMING: 41674000 CPU: 6414.16, 0.00856461/step Wall: 6414.16, 0.00856461/step, 19.808 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41674000 1892.2525 10342.2608 6847.2402 81.3066 -67888.9313 -609.6868 0.0000 0.0000 22003.4540 -27332.1041 310.9419 -49335.5581 -27162.3422 310.6199 -124.6759 -98.2428 311617.7472 -0.7318 0.3838 PRESSURE: 41674500 227.301 -65.7877 -367.892 -65.7877 149.3 100.504 -367.892 100.504 -132.079 GPRESSURE: 41674500 221.108 -101.652 -266.386 49.4262 203.144 137.598 -335.094 128.959 -112.659 PRESSAVG: 41674500 94.5335 -46.8603 -8.1018 -46.8603 -77.608 -91.9985 -8.1018 -91.9985 26.0937 GPRESSAVG: 41674500 94.9997 -47.0088 -8.86204 -46.4506 -77.8868 -94.2643 -6.74509 -90.9428 24.497 TIMING: 41674500 CPU: 6418.43, 0.00853937/step Wall: 6418.43, 0.00853937/step, 19.7485 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41674500 1886.0508 10439.5603 6885.7859 94.4557 -67883.6176 -508.4616 0.0000 0.0000 21925.8455 -27160.3810 309.8452 -49086.2265 -26993.2181 311.1500 81.5074 103.8644 310853.6514 14.3397 13.8700 WRITING COORDINATES TO DCD FILE AT STEP 41675000 WRITING COORDINATES TO RESTART FILE AT STEP 41675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41675000 454.347 447.947 -10.772 447.947 -150.946 -262.304 -10.772 -262.304 -689.036 GPRESSURE: 41675000 393.623 391.1 -109.866 400.495 -28.0247 -465.301 101.429 -19.0374 -674.539 PRESSAVG: 41675000 81.3105 -29.6447 -15.2876 -29.6447 -22.7901 -64.0634 -15.2876 -64.0634 23.2259 GPRESSAVG: 41675000 81.2458 -27.3262 -15.049 -29.7952 -23.0591 -65.9665 -16.9048 -62.7076 24.1459 TIMING: 41675000 CPU: 6422.73, 0.00860462/step Wall: 6422.73, 0.00860462/step, 19.8982 hours remaining, 3808.742188 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: 41675000 1886.9981 10289.2012 6827.5121 83.8976 -67683.8619 -729.4079 0.0000 0.0000 22186.6417 -27139.0191 313.5306 -49325.6608 -26965.6184 311.4403 -128.5448 -102.9800 309627.3129 27.2487 27.4442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41675000 PRESSURE: 41675500 542.427 50.8088 59.6622 50.8088 38.5192 163.82 59.6622 163.82 -365.693 GPRESSURE: 41675500 499.929 161.863 97.8539 -2.6806 147.093 -26.7713 -94.7821 -5.30926 -427.452 PRESSAVG: 41675500 49.2855 15.6366 -41.3232 15.6366 -98.8182 -32.8753 -41.3232 -32.8753 -16.101 GPRESSAVG: 41675500 48.1787 16.6379 -43.1055 13.6578 -98.6369 -31.1402 -41.5929 -34.9116 -14.9918 TIMING: 41675500 CPU: 6427.01, 0.00857037/step Wall: 6427.01, 0.00857037/step, 19.8178 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41675500 1866.9080 10412.5235 6786.5268 86.1842 -67925.1104 -527.9706 0.0000 0.0000 21954.4898 -27346.4487 310.2500 -49300.9385 -27180.9264 311.2093 71.7511 73.1899 310559.0255 -21.8779 -21.8166 LDB: ============= START OF LOAD BALANCING ============== 6429.25 LDB: ============== END OF LOAD BALANCING =============== 6429.25 LDB: =============== DONE WITH MIGRATION ================ 6429.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6429.59 LDB: Largest compute 140 load 0.040646 is 13.7% of average load 0.297546 LDB: Average compute 0.010201 is 3.4% of average load 0.297546 LDB: TIME 6429.59 LOAD: AVG 0.297546 MAX 0.330631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6429.6 LOAD: AVG 0.297546 MAX 0.330631 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6429.6 LOAD: AVG 0.297546 MAX 0.313764 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6429.6 LDB: =============== DONE WITH MIGRATION ================ 6429.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41676000 116.277 144.934 -436.353 144.934 519.196 341.646 -436.353 341.646 199.777 GPRESSURE: 41676000 158.995 150.663 -229.543 226.289 372.327 351.119 -534.887 294.055 324.635 PRESSAVG: 41676000 82.38 3.32434 -69.5534 3.32434 -54.9124 -22.3494 -69.5534 -22.3494 7.58963 GPRESSAVG: 41676000 82.8811 3.69155 -68.5665 3.444 -53.6332 -23.5508 -69.5418 -21.7755 8.69064 TIMING: 41676000 CPU: 6431.3, 0.00857671/step Wall: 6431.3, 0.00857671/step, 19.8313 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41676000 1939.5501 10337.6415 6893.0520 92.0483 -68153.8856 -487.8918 0.0000 0.0000 21987.6952 -27391.7903 310.7192 -49379.4855 -27225.4880 310.9035 278.4167 285.3189 311438.0851 11.6858 12.6462 PRESSURE: 41676500 -408.949 -93.9802 -424.872 -93.9802 -210.282 -46.4979 -424.872 -46.4979 156.738 GPRESSURE: 41676500 -312.259 -72.157 -407.856 127.539 -143.879 -322.93 -465.226 -29.6527 69.9034 PRESSAVG: 41676500 26.5613 -25.4159 -76.2064 -25.4159 41.7235 38.9282 -76.2064 38.9282 30.6004 GPRESSAVG: 41676500 25.9473 -26.6069 -75.2674 -23.8329 40.9112 39.0734 -76.3664 38.5583 29.9967 TIMING: 41676500 CPU: 6435.57, 0.00852776/step Wall: 6435.57, 0.00852776/step, 19.7169 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41676500 1856.9462 10252.8283 6801.4971 77.7320 -67726.5503 -694.9576 0.0000 0.0000 22195.4193 -27237.0850 313.6547 -49432.5043 -27063.2259 310.5914 -154.1644 -128.7449 310621.6650 32.9617 32.2851 PRESSURE: 41677000 138.548 150.906 216.051 150.906 -516.488 364.689 216.051 364.689 -220.855 GPRESSURE: 41677000 222.067 -69.889 274.451 -9.80802 -482.14 365.319 59.1533 199.772 -243.724 PRESSAVG: 41677000 60.2564 11.2167 -52.3562 11.2167 -39.2266 -14.6709 -52.3562 -14.6709 -23.7632 GPRESSAVG: 41677000 58.9644 8.84692 -54.2697 10.3514 -37.4095 -16.3845 -55.7271 -14.5607 -25.1914 TIMING: 41677000 CPU: 6439.9, 0.00866942/step Wall: 6439.9, 0.00866942/step, 20.0432 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41677000 1931.7632 10355.3996 6884.2520 94.6707 -67832.4161 -557.9854 0.0000 0.0000 22074.3155 -27050.0004 311.9433 -49124.3159 -26872.9569 311.1530 -199.5984 -167.9325 310804.2064 -0.9111 -1.2122 LDB: ============= START OF LOAD BALANCING ============== 6442.97 LDB: ============== END OF LOAD BALANCING =============== 6442.97 LDB: =============== DONE WITH MIGRATION ================ 6442.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6443.31 LDB: Largest compute 952 load 0.038568 is 13.0% of average load 0.296304 LDB: Average compute 0.010210 is 3.4% of average load 0.296304 LDB: TIME 6443.31 LOAD: AVG 0.296304 MAX 0.319963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6443.32 LOAD: AVG 0.296304 MAX 0.319963 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6443.32 LOAD: AVG 0.296304 MAX 0.312323 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6443.32 LDB: =============== DONE WITH MIGRATION ================ 6443.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41677500 362.1 32.5298 -370.123 32.5298 180.475 6.308 -370.123 6.308 88.4595 GPRESSURE: 41677500 255.199 86.8036 -230.571 48.7865 296.074 35.4539 -337.234 -124.84 146.484 PRESSAVG: 41677500 29.6546 4.56298 -43.4576 4.56298 -1.1301 50.2502 -43.4576 50.2502 3.45005 GPRESSAVG: 41677500 28.0788 5.03215 -45.4983 3.49658 -1.74805 50.9268 -41.5342 47.1189 1.26241 TIMING: 41677500 CPU: 6444.17, 0.00852831/step Wall: 6444.17, 0.00852832/step, 19.7158 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41677500 1842.9416 10329.0186 6890.5820 92.0830 -67804.2637 -532.7280 0.0000 0.0000 22026.2318 -27156.1348 311.2638 -49182.3666 -26989.3592 311.5926 210.3448 232.5857 310631.3599 10.6582 9.1977 PRESSURE: 41678000 -542.053 -97.6896 -248.718 -97.6896 13.3578 -193.49 -248.718 -193.49 32.185 GPRESSURE: 41678000 -477.767 -201.062 -125.754 -55.309 55.3157 -30.5217 -288.85 -89.7925 -24.9769 PRESSAVG: 41678000 -2.40821 -35.1489 -84.199 -35.1489 -47.5957 33.8996 -84.199 33.8996 -14.3586 GPRESSAVG: 41678000 -2.2746 -37.113 -83.9592 -34.2455 -49.6188 31.3488 -85.3911 35.7604 -14.6191 TIMING: 41678000 CPU: 6448.41, 0.00848635/step Wall: 6448.41, 0.00848635/step, 19.6176 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41678000 1880.8368 10477.9904 6844.1275 88.9443 -68019.3104 -499.6601 0.0000 0.0000 22050.6100 -27176.4613 311.6083 -49227.0713 -27014.5206 311.2872 -165.5035 -149.1429 310438.0820 -21.4542 -22.1708 PRESSURE: 41678500 -103.884 193.025 -107.962 193.025 -6.92564 401.511 -107.962 401.511 -479.033 GPRESSURE: 41678500 -194.331 153.147 -228.036 111.366 106.289 153.429 -2.91089 475.691 -486.971 PRESSAVG: 41678500 -24.7567 -41.8507 -27.834 -41.8507 -3.34083 89.8409 -27.834 89.8409 27.889 GPRESSAVG: 41678500 -26.6507 -40.3208 -29.5917 -41.6205 -3.89586 89.1875 -27.8442 91.1024 28.4311 TIMING: 41678500 CPU: 6452.69, 0.00856241/step Wall: 6452.69, 0.00856241/step, 19.7922 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41678500 1904.0821 10257.2257 6829.1535 78.5657 -67669.5233 -524.7468 0.0000 0.0000 21961.9688 -27163.2744 310.3557 -49125.2432 -26991.3382 311.1814 -196.6141 -191.6710 312250.5311 -0.0695 -0.7051 LDB: ============= START OF LOAD BALANCING ============== 6456.64 LDB: ============== END OF LOAD BALANCING =============== 6456.64 LDB: =============== DONE WITH MIGRATION ================ 6456.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6456.99 LDB: Largest compute 952 load 0.039337 is 13.1% of average load 0.301402 LDB: Average compute 0.010217 is 3.4% of average load 0.301402 LDB: TIME 6456.99 LOAD: AVG 0.301402 MAX 0.328001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6456.99 LOAD: AVG 0.301402 MAX 0.328001 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6457 LOAD: AVG 0.301402 MAX 0.317846 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6457 LDB: =============== DONE WITH MIGRATION ================ 6457 Info: useSync: 1 useProxySync: 0 PRESSURE: 41679000 181.258 185.825 -283.975 185.825 -401.332 -187.299 -283.975 -187.299 -25.9525 GPRESSURE: 41679000 31.2597 269.261 -336.808 283.942 -458.448 -278.582 -193.761 -240.365 232.643 PRESSAVG: 41679000 50.1792 -49.0504 -13.0081 -49.0504 -39.5997 65.4681 -13.0081 65.4681 18.3174 GPRESSAVG: 41679000 48.2524 -49.3992 -11.7884 -49.1716 -37.6485 64.884 -13.2402 69.191 18.1324 TIMING: 41679000 CPU: 6456.98, 0.00857863/step Wall: 6456.98, 0.00857863/step, 19.8286 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41679000 1820.8430 10373.2398 6839.2755 88.1315 -67755.5476 -613.7793 0.0000 0.0000 22124.6586 -27123.1785 312.6547 -49247.8371 -26946.2537 312.0684 -82.0087 -64.8484 310947.5392 9.6323 9.5787 PRESSURE: 41679500 -150.638 384.797 126.783 384.797 273.23 148.121 126.783 148.121 355.295 GPRESSURE: 41679500 -21.941 299.684 183.244 439.016 254.849 191.911 201.791 306.397 303.904 PRESSAVG: 41679500 4.97069 -38.4522 -41.0871 -38.4522 -33.5473 78.3128 -41.0871 78.3128 -9.2404 GPRESSAVG: 41679500 5.37306 -41.2822 -40.4681 -39.674 -34.4393 79.6727 -41.0283 78.4144 -9.54228 TIMING: 41679500 CPU: 6461.21, 0.00845706/step Wall: 6461.21, 0.00845705/step, 19.5464 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41679500 1830.1504 10432.1501 6833.7802 82.1646 -67713.6560 -504.4954 0.0000 0.0000 21928.2734 -27111.6327 309.8795 -49039.9061 -26946.6209 311.0278 159.2954 178.9375 310249.2919 -12.6057 -12.8695 WRITING COORDINATES TO DCD FILE AT STEP 41680000 WRITING COORDINATES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41680000 -285.412 98.4861 538.047 98.4861 -397.944 152.695 538.047 152.695 -149.604 GPRESSURE: 41680000 -67.6695 67.285 566.582 51.4496 -573.292 150.051 607.983 294.333 -183.259 PRESSAVG: 41680000 40.0639 48.094 3.94659 48.094 -35.4263 71.9127 3.94659 71.9127 4.76113 GPRESSAVG: 41680000 41.1559 47.8379 1.48832 47.5382 -34.1647 70.7576 3.8845 72.9766 2.44588 TIMING: 41680000 CPU: 6465.5, 0.00857819/step Wall: 6465.5, 0.00857819/step, 19.8251 hours remaining, 3808.742188 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: 41680000 1881.6374 10485.9752 6832.9879 85.8448 -67896.8169 -638.6018 0.0000 0.0000 21885.3989 -27363.5745 309.2736 -49248.9735 -27195.1011 310.3454 -277.6535 -274.7400 310390.5729 3.1329 3.1457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41680000 LDB: ============= START OF LOAD BALANCING ============== 6470.3 LDB: ============== END OF LOAD BALANCING =============== 6470.3 LDB: =============== DONE WITH MIGRATION ================ 6470.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6470.65 LDB: Largest compute 140 load 0.042135 is 13.7% of average load 0.307366 LDB: Average compute 0.010260 is 3.3% of average load 0.307366 LDB: TIME 6470.66 LOAD: AVG 0.307366 MAX 0.340297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6470.66 LOAD: AVG 0.307366 MAX 0.340297 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6470.66 LOAD: AVG 0.307366 MAX 0.324125 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6470.66 LDB: =============== DONE WITH MIGRATION ================ 6470.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41680500 9.13211 -261.898 -409.853 -261.898 -39.7165 -587.602 -409.853 -587.602 124.237 GPRESSURE: 41680500 84.1032 -89.4508 -388.464 -285.439 -128.442 -472.895 -212.165 -703.533 170.574 PRESSAVG: 41680500 91.9703 45.7065 -12.2758 45.7065 -30.2025 9.31151 -12.2758 9.31151 -19.6762 GPRESSAVG: 41680500 93.1037 46.7973 -11.8795 42.1484 -30.5492 10.1821 -9.92475 9.14714 -20.1011 TIMING: 41680500 CPU: 6469.77, 0.00855267/step Wall: 6469.77, 0.00855267/step, 19.765 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41680500 1882.4137 10353.5546 6828.9363 81.3846 -67793.7998 -598.0172 0.0000 0.0000 21815.8996 -27429.6282 308.2915 -49245.5278 -27249.2384 309.8012 31.2176 42.0784 311183.3210 14.0305 14.1511 PRESSURE: 41681000 336.327 202.338 152.303 202.338 128.969 -144.284 152.303 -144.284 251.653 GPRESSURE: 41681000 495.146 215.761 179.73 292.7 133.133 -172.888 240.77 -82.7077 178.638 PRESSAVG: 41681000 17.9592 36.0263 17.4714 36.0263 -36.4253 -3.73795 17.4714 -3.73795 -9.76043 GPRESSAVG: 41681000 19.3143 32.94 17.6178 35.7902 -36.6622 -7.22862 16.6957 -3.48624 -11.2563 TIMING: 41681000 CPU: 6474.02, 0.00849278/step Wall: 6474.02, 0.00849278/step, 19.6254 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41681000 1872.1356 10280.5791 6771.5864 84.3983 -67902.8027 -588.8548 0.0000 0.0000 22044.4590 -27438.4992 311.5214 -49482.9582 -27265.3786 309.6415 238.9829 268.9727 310711.8478 -9.4088 -9.5347 PRESSURE: 41681500 130.663 141.901 -117.545 141.901 181.682 287.002 -117.545 287.002 84.7211 GPRESSURE: 41681500 190.053 156.586 -165.914 0.982596 242.635 195.305 -201.116 288.264 33.9765 PRESSAVG: 41681500 16.0772 7.34621 99.704 7.34621 -29.3665 17.0158 99.704 17.0158 -2.90914 GPRESSAVG: 41681500 15.2289 10.3161 98.801 5.65639 -28.0082 17.9739 97.8771 19.4472 -2.14481 TIMING: 41681500 CPU: 6478.31, 0.00858536/step Wall: 6478.31, 0.00858536/step, 19.8381 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41681500 1920.9435 10409.1273 6876.5458 82.5865 -67584.9113 -663.0199 0.0000 0.0000 22059.6914 -26899.0368 311.7366 -48958.7282 -26720.0868 311.1368 132.3552 155.5549 310248.9955 -5.3995 -4.9747 LDB: ============= START OF LOAD BALANCING ============== 6483.96 LDB: ============== END OF LOAD BALANCING =============== 6483.96 LDB: =============== DONE WITH MIGRATION ================ 6483.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6484.31 LDB: Largest compute 2937 load 0.039115 is 13.0% of average load 0.300420 LDB: Average compute 0.010189 is 3.4% of average load 0.300420 LDB: TIME 6484.32 LOAD: AVG 0.30042 MAX 0.333435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6484.32 LOAD: AVG 0.30042 MAX 0.333435 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6484.32 LOAD: AVG 0.30042 MAX 0.316655 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6484.32 LDB: =============== DONE WITH MIGRATION ================ 6484.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41682000 -453.463 182.167 46.6499 182.167 -388.391 -256.706 46.6499 -256.706 -848.499 GPRESSURE: 41682000 -353.798 164.336 82.9498 309.382 -396.187 -259.165 99.3994 -336.736 -914.756 PRESSAVG: 41682000 5.03698 47.7181 5.77838 47.7181 19.2026 -84.8714 5.77838 -84.8714 0.43822 GPRESSAVG: 41682000 4.50863 45.2204 7.05207 47.5016 20.4235 -85.086 5.42671 -84.6217 -0.871655 TIMING: 41682000 CPU: 6482.6, 0.00857117/step Wall: 6482.6, 0.00857117/step, 19.8042 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41682000 1919.6308 10393.0614 6829.6474 83.8956 -67860.2667 -634.4034 0.0000 0.0000 21989.5582 -27278.8766 310.7456 -49268.4348 -27105.2622 311.6117 -563.4513 -554.9135 311930.0904 8.2259 8.0201 PRESSURE: 41682500 272.818 154.483 -43.0057 154.483 -280.058 -5.54182 -43.0057 -5.54182 -233.747 GPRESSURE: 41682500 207.418 118.852 -16.4601 -35.5388 -307.145 124.631 -121.615 54.5362 -103.429 PRESSAVG: 41682500 77.2848 13.3633 18.9384 13.3633 -67.5816 -33.409 18.9384 -33.409 11.608 GPRESSAVG: 41682500 77.5064 11.1621 18.0647 12.7465 -67.4405 -33.1441 18.0944 -32.1378 11.8843 TIMING: 41682500 CPU: 6486.82, 0.00845327/step Wall: 6486.82, 0.00845327/step, 19.5306 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41682500 1847.7424 10226.8753 6835.8511 88.8695 -67549.1782 -775.3537 0.0000 0.0000 21831.9304 -27493.2631 308.5180 -49325.1935 -27310.7290 310.6249 -80.3289 -67.7185 310887.5017 7.1038 7.3167 PRESSURE: 41683000 -657.137 -58.9097 -335.184 -58.9097 79.4443 -368.421 -335.184 -368.421 182.246 GPRESSURE: 41683000 -396.495 -48.7622 -238.09 69.8887 -87.0723 -390.377 -186.227 -442.351 181.53 PRESSAVG: 41683000 67.2171 14.412 -12.8099 14.412 -53.4933 -32.3378 -12.8099 -32.3378 13.2196 GPRESSAVG: 41683000 68.8486 14.847 -12.0209 10.9991 -50.6694 -33.2507 -13.4971 -33.4015 13.4686 TIMING: 41683000 CPU: 6491.1, 0.00854493/step Wall: 6491.1, 0.00854493/step, 19.7412 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41683000 1913.1291 10287.5677 6811.4708 68.8869 -67545.6606 -602.2376 0.0000 0.0000 21942.8542 -27123.9895 310.0856 -49066.8437 -26956.3342 310.2364 -131.8155 -100.6790 311684.8019 8.9811 10.5493 PRESSURE: 41683500 -514.515 103.137 334.939 103.137 -449.138 7.36462 334.939 7.36462 -424.353 GPRESSURE: 41683500 -533.586 263.139 20.0031 169.671 -421.739 11.5596 344.514 -3.26078 -398.873 PRESSAVG: 41683500 -33.7169 -29.8832 0.0667106 -29.8832 25.7839 -11.5935 0.0667107 -11.5935 3.98785 GPRESSAVG: 41683500 -34.0637 -30.919 -3.03393 -27.9314 25.9132 -11.3302 0.202772 -11.1605 4.20943 TIMING: 41683500 CPU: 6495.36, 0.00852238/step Wall: 6495.36, 0.00852238/step, 19.6879 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41683500 1910.2757 10332.5193 6820.5143 73.0173 -67616.0168 -673.6585 0.0000 0.0000 21947.6818 -27205.6669 310.1538 -49153.3487 -27030.0631 310.2545 -462.6686 -451.3991 311610.5555 -1.3150 -1.3137 LDB: ============= START OF LOAD BALANCING ============== 6497.59 LDB: ============== END OF LOAD BALANCING =============== 6497.59 LDB: =============== DONE WITH MIGRATION ================ 6497.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6497.94 LDB: Largest compute 952 load 0.039857 is 13.2% of average load 0.300906 LDB: Average compute 0.010205 is 3.4% of average load 0.300906 LDB: TIME 6497.94 LOAD: AVG 0.300906 MAX 0.324154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6497.94 LOAD: AVG 0.300906 MAX 0.324154 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6497.94 LOAD: AVG 0.300906 MAX 0.317255 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6497.95 LDB: =============== DONE WITH MIGRATION ================ 6497.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41684000 917.494 -365.048 463.521 -365.048 75.6428 -103.918 463.521 -103.918 367.162 GPRESSURE: 41684000 1012.7 -247.755 464.729 -405.331 44.9718 -101.985 49.5708 -76.8591 323.855 PRESSAVG: 41684000 -27.3142 3.96153 27.9452 3.96153 17.887 24.3469 27.9452 24.3469 16.8035 GPRESSAVG: 41684000 -26.7583 5.28263 28.2715 3.01405 18.8425 24.3171 26.8647 23.9467 16.618 TIMING: 41684000 CPU: 6499.64, 0.00856129/step Wall: 6499.64, 0.00856129/step, 19.7766 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41684000 1849.6568 10258.8344 6925.2563 74.8839 -67649.1175 -563.2650 0.0000 0.0000 22000.2283 -27103.5228 310.8963 -49103.7511 -26930.7050 310.2225 453.4332 460.5086 312114.4592 2.4588 2.9007 PRESSURE: 41684500 -175.906 -235.066 119.161 -235.066 -72.1334 -168.686 119.161 -168.686 -744.654 GPRESSURE: 41684500 -181.07 -111.616 121.364 -80.4079 -170.145 -72.3192 127.606 -100.811 -580.966 PRESSAVG: 41684500 -6.82351 12.2337 9.13589 12.2337 -9.88343 49.448 9.13589 49.448 -34.782 GPRESSAVG: 41684500 -5.23751 13.7965 9.98681 11.0304 -12.2227 47.7781 11.0223 48.8217 -33.4768 TIMING: 41684500 CPU: 6503.93, 0.00858529/step Wall: 6503.93, 0.00858529/step, 19.8308 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41684500 1829.4174 10284.4858 6883.7581 71.8703 -67923.2785 -590.7746 0.0000 0.0000 21964.1281 -27480.3935 310.3862 -49444.5216 -27304.8721 309.7519 -330.8978 -310.7271 311688.1477 -17.1630 -16.9790 WRITING COORDINATES TO DCD FILE AT STEP 41685000 WRITING COORDINATES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41685000 329.983 258.913 -80.5498 258.913 -1.71459 556.019 -80.5498 556.019 -21.5002 GPRESSURE: 41685000 362.783 140.356 -81.5013 112.282 -14.2804 527.418 -112.526 454.912 23.1008 PRESSAVG: 41685000 13.5403 -32.8253 -20.276 -32.8253 -23.6274 -4.99479 -20.276 -4.99479 6.6427 GPRESSAVG: 41685000 13.1631 -33.6077 -20.543 -32.4951 -23.2222 -6.36577 -21.5195 -5.44301 6.05747 TIMING: 41685000 CPU: 6508.19, 0.008521/step Wall: 6508.19, 0.008521/step, 19.6811 hours remaining, 3808.742188 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: 41685000 1838.5483 10373.7165 6858.4578 71.0003 -67710.1178 -551.3495 0.0000 0.0000 21919.3609 -27200.3836 309.7536 -49119.7445 -27033.8522 309.8098 102.2560 123.8678 311274.6710 -1.1481 -1.3339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41685000 LDB: ============= START OF LOAD BALANCING ============== 6511.26 LDB: ============== END OF LOAD BALANCING =============== 6511.26 LDB: =============== DONE WITH MIGRATION ================ 6511.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6511.6 LDB: Largest compute 754 load 0.042338 is 14.3% of average load 0.296676 LDB: Average compute 0.010198 is 3.4% of average load 0.296676 LDB: TIME 6511.61 LOAD: AVG 0.296676 MAX 0.320106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6511.61 LOAD: AVG 0.296676 MAX 0.320106 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6511.61 LOAD: AVG 0.296676 MAX 0.312635 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6511.61 LDB: =============== DONE WITH MIGRATION ================ 6511.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41685500 133.924 -87.2932 -27.1895 -87.2932 -167.326 402.807 -27.1895 402.807 -127.9 GPRESSURE: 41685500 9.93701 -315.747 -51.1291 -29.9511 52.627 372.455 -2.31611 386.262 -208.355 PRESSAVG: 41685500 -28.2695 -8.13268 46.9016 -8.13268 -4.69339 1.55476 46.9016 1.55476 25.2529 GPRESSAVG: 41685500 -29.0457 -6.60805 46.0389 -6.16853 -1.65584 1.19005 47.3143 1.36045 24.2324 TIMING: 41685500 CPU: 6512.43, 0.00847261/step Wall: 6512.43, 0.00847262/step, 19.5682 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41685500 1872.2358 10234.2816 6919.5186 77.4363 -67960.0104 -417.6070 0.0000 0.0000 21845.4879 -27428.6571 308.7096 -49274.1451 -27258.2969 308.9871 -53.7675 -48.5971 311255.3008 -2.5700 -2.1564 PRESSURE: 41686000 410.039 -83.1572 -126.66 -83.1572 -586.958 -60.488 -126.66 -60.488 152.515 GPRESSURE: 41686000 487.695 17.3971 -74.2719 68.239 -455.865 -28.4515 -116.176 -46.8396 61.325 PRESSAVG: 41686000 -103.409 1.01931 -21.1536 1.01931 55.3351 33.1669 -21.1536 33.1669 -15.2983 GPRESSAVG: 41686000 -104.187 2.77885 -20.3231 2.87104 55.2788 32.6338 -22.9418 32.0374 -14.3863 TIMING: 41686000 CPU: 6516.71, 0.00855506/step Wall: 6516.71, 0.00855506/step, 19.7574 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41686000 1897.1869 10347.4610 6880.1308 83.4889 -67796.9649 -541.2724 0.0000 0.0000 21918.2616 -27211.7081 309.7380 -49129.9698 -27032.9869 309.4962 -8.1344 31.0517 310713.9043 -21.1240 -21.0982 PRESSURE: 41686500 410.119 241.85 75.4172 241.85 152.765 -292.586 75.4172 -292.586 127.676 GPRESSURE: 41686500 336.054 305.817 70.1723 326.197 174.072 -272.983 -64.2611 -93.6131 219.83 PRESSAVG: 41686500 -10.2453 -19.5801 -18.0631 -19.5801 -77.0781 -7.55679 -18.0631 -7.55679 4.23415 GPRESSAVG: 41686500 -10.8751 -20.4809 -16.5025 -20.6183 -79.3907 -4.86717 -14.7892 -8.44609 5.2285 TIMING: 41686500 CPU: 6521, 0.00859684/step Wall: 6521, 0.00859684/step, 19.8527 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41686500 1853.8626 10287.3088 6859.8238 67.9893 -67875.7917 -536.0993 0.0000 0.0000 21929.4855 -27413.4210 309.8966 -49342.9066 -27240.5690 310.3050 230.1867 243.3189 310942.1951 -27.6964 -28.3458 LDB: ============= START OF LOAD BALANCING ============== 6524.96 LDB: ============== END OF LOAD BALANCING =============== 6524.96 LDB: =============== DONE WITH MIGRATION ================ 6524.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6525.31 LDB: Largest compute 952 load 0.037994 is 12.8% of average load 0.296485 LDB: Average compute 0.010215 is 3.4% of average load 0.296485 LDB: TIME 6525.31 LOAD: AVG 0.296485 MAX 0.32548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6525.31 LOAD: AVG 0.296485 MAX 0.32548 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6525.31 LOAD: AVG 0.296485 MAX 0.312519 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6525.32 LDB: =============== DONE WITH MIGRATION ================ 6525.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41687000 337.025 -237.239 312.67 -237.239 85.4651 -31.1782 312.67 -31.1782 -172.731 GPRESSURE: 41687000 285.973 -206.774 224.161 -235.088 115.455 -23.8187 138.544 -81.1309 -46.8771 PRESSAVG: 41687000 -1.2525 -61.0056 -4.49449 -61.0056 56.109 -72.1576 -4.49449 -72.1576 -8.69567 GPRESSAVG: 41687000 -1.13223 -62.0326 -5.39455 -59.4206 56.3573 -72.1091 -6.85523 -69.7273 -10.3072 TIMING: 41687000 CPU: 6525.3, 0.00859456/step Wall: 6525.3, 0.00859456/step, 19.8463 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41687000 1841.1195 10332.5819 6859.3560 78.7642 -67999.0757 -529.7044 0.0000 0.0000 21777.8709 -27639.0876 307.7541 -49416.9585 -27467.8391 309.6221 83.2533 118.1835 310907.4729 15.3870 14.9726 PRESSURE: 41687500 -40.9963 -374.875 289.617 -374.875 127.131 270.682 289.617 270.682 231.482 GPRESSURE: 41687500 183.295 -305.083 312.584 -405.204 27.7103 355.74 315.246 262.573 194.455 PRESSAVG: 41687500 -48.2071 -59.3518 45.0982 -59.3518 -0.241747 12.477 45.0982 12.477 -3.50273 GPRESSAVG: 41687500 -48.1552 -56.6674 45.9971 -58.0439 -0.625007 11.7072 47.7138 12.1584 -3.21597 TIMING: 41687500 CPU: 6529.57, 0.00853053/step Wall: 6529.57, 0.00853054/step, 19.6972 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41687500 1847.8292 10314.5903 6855.2038 78.2888 -67887.4609 -461.7354 0.0000 0.0000 21908.8044 -27344.4798 309.6044 -49253.2842 -27169.0038 308.7222 105.8722 135.1535 311544.8371 -17.3172 -17.3320 PRESSURE: 41688000 -164.954 -99.5359 -309.442 -99.5359 118.018 517.609 -309.442 517.609 -241.172 GPRESSURE: 41688000 -194.147 -117.072 -338.59 55.8765 173.472 368.028 -302.132 312.927 -205.475 PRESSAVG: 41688000 29.36 -42.2164 43.5036 -42.2164 78.0819 46.1055 43.5036 46.1055 24.094 GPRESSAVG: 41688000 28.0912 -41.2697 42.7557 -41.6212 76.8701 46.6786 43.2031 43.879 23.9722 TIMING: 41688000 CPU: 6533.84, 0.00854037/step Wall: 6533.84, 0.00854037/step, 19.7188 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41688000 1917.4053 10445.7024 6890.9937 85.2746 -68003.5302 -508.1266 0.0000 0.0000 22018.5455 -27153.7353 311.1552 -49172.2808 -26989.6781 311.1308 -96.0363 -75.3835 310297.5645 43.8453 42.9778 LDB: ============= START OF LOAD BALANCING ============== 6538.59 LDB: ============== END OF LOAD BALANCING =============== 6538.59 LDB: =============== DONE WITH MIGRATION ================ 6538.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6538.94 LDB: Largest compute 754 load 0.041214 is 13.9% of average load 0.295643 LDB: Average compute 0.010150 is 3.4% of average load 0.295643 LDB: TIME 6538.94 LOAD: AVG 0.295643 MAX 0.325927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6538.94 LOAD: AVG 0.295643 MAX 0.325927 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6538.94 LOAD: AVG 0.295643 MAX 0.311799 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6538.95 LDB: =============== DONE WITH MIGRATION ================ 6538.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41688500 93.9603 227.561 133.646 227.561 -196.884 -600.952 133.646 -600.952 752.597 GPRESSURE: 41688500 285.71 139.936 61.9654 166.889 -242.805 -626.409 -109.293 -568.054 602.52 PRESSAVG: 41688500 10.6938 -66.3024 27.9059 -66.3024 -25.7418 3.2877 27.9059 3.2877 -2.9004 GPRESSAVG: 41688500 10.9248 -67.5179 27.7391 -68.7661 -25.3849 3.35526 28.1746 5.71734 -4.64785 TIMING: 41688500 CPU: 6538.05, 0.00843538/step Wall: 6538.05, 0.00843538/step, 19.4752 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41688500 1810.0192 10280.1111 6873.7569 82.1210 -67781.3809 -583.8668 0.0000 0.0000 22094.9565 -27224.2830 312.2350 -49319.2395 -27046.1400 310.9487 216.5576 215.1417 312322.1757 -5.9828 -6.3693 PRESSURE: 41689000 -284.172 187.874 62.3032 187.874 116.641 -130.485 62.3032 -130.485 -368.792 GPRESSURE: 41689000 -340.91 118.469 6.99159 159.892 124.3 -198.035 212.952 93.6961 -280.297 PRESSAVG: 41689000 -12.1877 -12.3259 59.0043 -12.3259 -23.2846 27.5597 59.0043 27.5597 3.80384 GPRESSAVG: 41689000 -13.774 -15.1898 60.8248 -12.1314 -21.9326 30.0747 55.2687 27.4581 5.77143 TIMING: 41689000 CPU: 6542.32, 0.0085395/step Wall: 6542.32, 0.0085395/step, 19.7144 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41689000 1873.0158 10274.2932 6835.3710 80.6018 -68005.6597 -535.5631 0.0000 0.0000 22077.0180 -27400.9231 311.9815 -49477.9411 -27236.6268 309.9276 -178.7742 -165.6359 311921.8564 -10.5561 -9.9784 PRESSURE: 41689500 128.23 -33.0389 -343.087 -33.0389 22.4883 -425.739 -343.087 -425.739 -337.135 GPRESSURE: 41689500 -123.891 13.2975 -220.342 -104.342 116.875 -445.475 -458.811 -348.544 -201.982 PRESSAVG: 41689500 41.1976 -95.9705 37.8177 -95.9705 -64.1473 -29.2621 37.8177 -29.2621 27.1199 GPRESSAVG: 41689500 40.5371 -96.2916 38.84 -95.7163 -65.8411 -29.3229 36.7299 -28.3546 26.6912 TIMING: 41689500 CPU: 6546.58, 0.00851692/step Wall: 6546.58, 0.00851692/step, 19.6611 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41689500 1883.6650 10377.5357 6815.7396 88.7344 -67774.1517 -550.3862 0.0000 0.0000 21897.1627 -27261.7005 309.4399 -49158.8632 -27080.0370 310.2276 -62.1390 -69.6658 310636.1535 1.3901 0.4624 LDB: ============= START OF LOAD BALANCING ============== 6552.25 LDB: ============== END OF LOAD BALANCING =============== 6552.25 LDB: =============== DONE WITH MIGRATION ================ 6552.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6552.58 LDB: Largest compute 754 load 0.041118 is 13.9% of average load 0.294947 LDB: Average compute 0.010173 is 3.4% of average load 0.294947 LDB: TIME 6552.58 LOAD: AVG 0.294947 MAX 0.318138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6552.59 LOAD: AVG 0.294947 MAX 0.318138 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6552.59 LOAD: AVG 0.294947 MAX 0.310714 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6552.59 LDB: =============== DONE WITH MIGRATION ================ 6552.59 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41690000 WRITING COORDINATES TO RESTART FILE AT STEP 41690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41690000 139.693 58.648 -61.6977 58.648 -40.1908 -0.449769 -61.6977 -0.449769 65.1168 GPRESSURE: 41690000 265.918 44.6199 153.423 3.26521 -42.007 -16.6647 183.385 86.6982 70.8503 PRESSAVG: 41690000 80.1271 -46.4105 5.17477 -46.4105 -30.0971 13.4311 5.17477 13.4311 18.0102 GPRESSAVG: 41690000 80.7315 -45.4509 5.66769 -48.1417 -29.2875 14.8373 5.76411 15.247 18.2861 TIMING: 41690000 CPU: 6550.88, 0.00860247/step Wall: 6550.88, 0.00860247/step, 19.8574 hours remaining, 3808.742188 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: 41690000 1859.2804 10449.5660 6820.0768 96.1282 -67423.0845 -710.9591 0.0000 0.0000 22026.2424 -26882.7497 311.2640 -48908.9921 -26711.6743 309.9314 54.8729 98.2536 311540.7413 22.6801 23.2434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41690000 PRESSURE: 41690500 216.332 -361.234 -121.004 -361.234 353.636 226.996 -121.004 226.996 182.388 GPRESSURE: 41690500 300.565 -269.266 -122.205 -401.369 416.518 165.084 -58.8545 141.185 73.8552 PRESSAVG: 41690500 53.2109 30.3875 -35.3385 30.3875 13.9028 -11.1503 -35.3385 -11.1503 -4.9994 GPRESSAVG: 41690500 54.4194 29.4255 -34.7086 29.9185 14.5943 -11.1673 -36.0901 -10.7927 -4.15688 TIMING: 41690500 CPU: 6555.19, 0.00862041/step Wall: 6555.19, 0.00862041/step, 19.8976 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41690500 1863.0294 10385.4507 6909.3773 77.0975 -67675.7976 -540.5792 0.0000 0.0000 22210.1091 -26771.3128 313.8623 -48981.4219 -26601.4356 312.2351 250.7857 263.6460 311643.1429 20.7047 21.6189 PRESSURE: 41691000 651.771 -131.495 265.506 -131.495 2.63135 298.547 265.506 298.547 273.156 GPRESSURE: 41691000 557.149 -108.928 380.663 -255.979 252.12 224.215 188.103 258.217 212.775 PRESSAVG: 41691000 0.89355 -15.705 -11.7782 -15.705 -12.227 47.6388 -11.7782 47.6388 -32.9683 GPRESSAVG: 41691000 0.301774 -14.5922 -11.9333 -14.8839 -11.4188 49.5413 -12.8484 46.1432 -33.0998 TIMING: 41691000 CPU: 6559.45, 0.00851781/step Wall: 6559.45, 0.00851781/step, 19.6596 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41691000 1902.2304 10370.5268 6868.6585 69.3421 -67673.1183 -566.0353 0.0000 0.0000 22102.8003 -26925.5954 312.3458 -49028.3958 -26755.5846 311.7329 309.1859 340.6815 311357.1603 -14.7672 -14.7389 PRESSURE: 41691500 638.571 -79.6166 142.425 -79.6166 212.57 282.385 142.425 282.385 745.259 GPRESSURE: 41691500 621.582 -62.2916 157.462 -90.1051 206.128 158.476 57.2834 242.787 801.359 PRESSAVG: 41691500 52.4085 -117.781 18.1568 -117.781 -128.668 36.0863 18.1568 36.0863 -25.7966 GPRESSAVG: 41691500 52.2535 -117.442 16.9793 -116.712 -127.385 37.0247 16.1277 35.0968 -25.3717 TIMING: 41691500 CPU: 6563.72, 0.00853615/step Wall: 6563.72, 0.00853615/step, 19.7007 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41691500 1824.1590 10259.2392 6874.8051 70.2346 -67555.8736 -651.4084 0.0000 0.0000 22065.1851 -27113.6591 311.8143 -49178.8442 -26941.2277 311.4158 532.1334 543.0232 310375.1199 -34.0186 -33.5010 LDB: ============= START OF LOAD BALANCING ============== 6565.96 LDB: ============== END OF LOAD BALANCING =============== 6565.96 LDB: =============== DONE WITH MIGRATION ================ 6565.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6566.3 LDB: Largest compute 952 load 0.042121 is 14.2% of average load 0.296461 LDB: Average compute 0.010192 is 3.4% of average load 0.296461 LDB: TIME 6566.3 LOAD: AVG 0.296461 MAX 0.323708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6566.31 LOAD: AVG 0.296461 MAX 0.323708 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6566.31 LOAD: AVG 0.296461 MAX 0.312385 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6566.31 LDB: =============== DONE WITH MIGRATION ================ 6566.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41692000 130.722 317.341 -536.466 317.341 -13.4512 241.193 -536.466 241.193 -80.2008 GPRESSURE: 41692000 65.3757 57.1396 -645.294 489.463 47.7006 396.85 -455.277 31.5779 -88.5324 PRESSAVG: 41692000 66.1505 -113.056 38.3811 -113.056 -4.32285 0.0859597 38.3811 0.0859597 13.1181 GPRESSAVG: 41692000 67.8399 -112.113 40.4368 -115.638 -5.64466 0.0904071 40.851 -1.01701 14.0628 TIMING: 41692000 CPU: 6568, 0.00855126/step Wall: 6568, 0.00855126/step, 19.7344 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41692000 1823.4994 10337.0205 6821.5068 84.9760 -67610.9900 -742.8807 0.0000 0.0000 21964.4370 -27322.4311 310.3905 -49286.8680 -27143.2434 310.4900 12.3566 8.1813 310467.8134 24.9819 25.4193 PRESSURE: 41692500 250.97 -175.615 63.042 -175.615 100.102 387.098 63.042 387.098 -575.765 GPRESSURE: 41692500 257.493 -113.131 50.8747 -187.982 113.351 256.266 162.324 425.206 -557.006 PRESSAVG: 41692500 59.0171 -16.8396 47.056 -16.8396 12.3783 3.48167 47.056 3.48167 7.23725 GPRESSAVG: 41692500 60.1159 -15.7064 47.9948 -15.738 11.9112 4.01007 47.8135 3.52504 6.91061 TIMING: 41692500 CPU: 6572.28, 0.00855697/step Wall: 6572.28, 0.00855697/step, 19.7464 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41692500 1900.0997 10385.7449 6876.2659 82.8694 -67559.9628 -635.1832 0.0000 0.0000 21804.5197 -27145.6464 308.1307 -48950.1661 -26975.5076 310.0214 -74.8977 -62.0538 311621.4512 26.2109 26.3126 PRESSURE: 41693000 -121.911 -447.659 42.8855 -447.659 472.478 165.933 42.8855 165.933 -472.282 GPRESSURE: 41693000 -221.728 -220.671 48.1067 -448.577 399.8 239.747 59.5429 42.0199 -265.025 PRESSAVG: 41693000 -9.47652 -9.07302 25.5042 -9.07302 -28.8229 -28.4298 25.5042 -28.4298 5.5582 GPRESSAVG: 41693000 -9.97783 -6.79576 27.0696 -9.27929 -30.252 -30.0272 22.5709 -27.5465 7.34877 TIMING: 41693000 CPU: 6576.54, 0.00853916/step Wall: 6576.54, 0.00853916/step, 19.7041 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41693000 1889.3445 10426.4149 6892.5616 80.3625 -67905.2411 -420.5957 0.0000 0.0000 21954.4471 -27082.7062 310.2494 -49037.1533 -26919.6918 310.8130 -40.5713 -28.9843 311857.6069 -10.9137 -10.9604 LDB: ============= START OF LOAD BALANCING ============== 6579.62 LDB: ============== END OF LOAD BALANCING =============== 6579.62 LDB: =============== DONE WITH MIGRATION ================ 6579.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6579.96 LDB: Largest compute 952 load 0.040682 is 13.8% of average load 0.295039 LDB: Average compute 0.010148 is 3.4% of average load 0.295039 LDB: TIME 6579.96 LOAD: AVG 0.295039 MAX 0.321879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6579.96 LOAD: AVG 0.295039 MAX 0.321879 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6579.97 LOAD: AVG 0.295039 MAX 0.311112 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6579.97 LDB: =============== DONE WITH MIGRATION ================ 6579.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41693500 -150.961 -139.342 -64.3291 -139.342 218.655 71.2499 -64.3291 71.2499 186.483 GPRESSURE: 41693500 -13.6117 -121.901 -54.6015 -229.974 94.2067 24.133 -152.224 -24.4501 174.97 PRESSAVG: 41693500 38.6045 -30.1785 24.4938 -30.1785 -18.0847 -1.45809 24.4938 -1.45809 9.41556 GPRESSAVG: 41693500 37.8421 -31.5034 23.6061 -29.2698 -19.0951 -0.97273 26.3686 -4.10965 10.1619 TIMING: 41693500 CPU: 6580.82, 0.00854118/step Wall: 6580.82, 0.00854118/step, 19.7076 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41693500 1826.2328 10460.1109 6828.0535 90.2175 -67879.4451 -433.9154 0.0000 0.0000 22031.0892 -27077.6565 311.3324 -49108.7457 -26902.2909 311.5538 84.7255 85.1885 312694.2885 9.9785 9.6363 PRESSURE: 41694000 215.037 -181.009 -26.0622 -181.009 197.632 -173.533 -26.0622 -173.533 -222.626 GPRESSURE: 41694000 287.781 -107.149 -166.431 -280.872 174.274 -144.352 -146.609 -200.074 -195.506 PRESSAVG: 41694000 -30.6772 -25.3937 -10.6968 -25.3937 69.1375 14.6974 -10.6968 14.6974 -10.5486 GPRESSAVG: 41694000 -29.3748 -23.0565 -11.5539 -26.3032 71.7787 12.4487 -10.9007 17.8675 -11.8521 TIMING: 41694000 CPU: 6585.04, 0.00845489/step Wall: 6585.04, 0.00845489/step, 19.5073 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41694000 1879.9939 10314.0041 6848.7317 81.0983 -67707.2770 -631.3504 0.0000 0.0000 21820.7615 -27394.0379 308.3602 -49214.7994 -27233.2892 310.8638 63.3475 88.8495 311443.7577 9.3039 10.1839 PRESSURE: 41694500 314.585 40.0027 262.514 40.0027 69.4885 181.444 262.514 181.444 520.595 GPRESSURE: 41694500 354.297 -13.9883 190.832 -17.1555 109.911 164.745 199.86 222.734 521.721 PRESSAVG: 41694500 33.5425 31.8612 -44.8134 31.8612 -61.5106 -38.1172 -44.8134 -38.1172 2.94245 GPRESSAVG: 41694500 33.8583 29.7372 -46.1324 34.8741 -60.8567 -39.4168 -43.7776 -39.9649 3.39273 TIMING: 41694500 CPU: 6589.29, 0.00849591/step Wall: 6589.29, 0.00849591/step, 19.6008 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41694500 1911.5881 10265.4984 6817.9930 81.3810 -67892.3790 -486.0791 0.0000 0.0000 21740.6154 -27561.3823 307.2276 -49301.9976 -27385.6788 309.0690 301.5561 328.6431 310592.7114 -8.3419 -7.8685 LDB: ============= START OF LOAD BALANCING ============== 6593.23 LDB: ============== END OF LOAD BALANCING =============== 6593.23 LDB: =============== DONE WITH MIGRATION ================ 6593.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6593.56 LDB: Largest compute 754 load 0.038617 is 13.0% of average load 0.296528 LDB: Average compute 0.010196 is 3.4% of average load 0.296528 LDB: TIME 6593.57 LOAD: AVG 0.296528 MAX 0.325131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6593.57 LOAD: AVG 0.296528 MAX 0.325131 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6593.57 LOAD: AVG 0.296528 MAX 0.312616 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6593.57 LDB: =============== DONE WITH MIGRATION ================ 6593.58 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41695000 WRITING COORDINATES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41695000 740.712 193.509 274.539 193.509 -132.218 266.151 274.539 266.151 217.609 GPRESSURE: 41695000 654.795 116.217 189.764 18.4313 20.01 370.323 132.246 237.613 196.509 PRESSAVG: 41695000 50.6943 -110.84 -28.311 -110.84 18.3461 16.8807 -28.311 16.8807 -11.1347 GPRESSAVG: 41695000 53.3283 -110.018 -25.0038 -111.525 19.3297 18.09 -28.303 16.8338 -12.5133 TIMING: 41695000 CPU: 6593.58, 0.00857933/step Wall: 6593.58, 0.00857933/step, 19.792 hours remaining, 3808.742188 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: 41695000 1843.6743 10321.8385 6861.0740 84.1158 -67837.3361 -517.9243 0.0000 0.0000 21664.1421 -27580.4157 306.1469 -49244.5578 -27406.8403 307.8408 275.3678 290.4380 311103.9489 19.3019 20.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41695000 PRESSURE: 41695500 -72.5287 -282.136 36.5013 -282.136 -419.245 87.1188 36.5013 87.1188 -1080.74 GPRESSURE: 41695500 -101.495 -246.124 166.695 -411.388 -411.141 84.6585 100.079 311.281 -1064.36 PRESSAVG: 41695500 28.2044 3.41653 -26.3923 3.41653 21.5237 -2.09004 -26.3923 -2.09004 22.4332 GPRESSAVG: 41695500 28.5862 2.69599 -26.4224 3.38112 19.611 -2.92271 -27.2844 -0.0895798 24.996 TIMING: 41695500 CPU: 6597.87, 0.00857039/step Wall: 6597.87, 0.00857039/step, 19.7702 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41695500 1881.1237 10421.7932 6848.4439 68.9649 -67898.9863 -696.6752 0.0000 0.0000 21869.6287 -27505.7070 309.0508 -49375.3357 -27339.8029 308.8857 -524.1715 -525.6643 311343.5922 24.0538 24.3977 PRESSURE: 41696000 649.526 -199.086 -182.718 -199.086 143.552 519.535 -182.718 519.535 -74.4065 GPRESSURE: 41696000 505.944 -78.2633 -291.223 -152.996 230.768 591.502 -190.275 548.978 25.6702 PRESSAVG: 41696000 -17.9763 -78.3603 25.4083 -78.3603 -51.0122 60.6714 25.4083 60.6714 8.41843 GPRESSAVG: 41696000 -18.3973 -81.1357 25.1548 -78.3458 -49.8563 60.7244 24.5526 58.5317 8.20877 TIMING: 41696000 CPU: 6602.13, 0.00853662/step Wall: 6602.13, 0.00853662/step, 19.6911 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41696000 1893.3583 10326.2250 6862.5049 88.0569 -68160.1417 -503.3150 0.0000 0.0000 21994.8825 -27498.4292 310.8208 -49493.3117 -27323.4283 309.5620 239.5573 254.1275 311037.0620 -20.1900 -20.0149 LDB: ============= START OF LOAD BALANCING ============== 6606.91 LDB: ============== END OF LOAD BALANCING =============== 6606.91 LDB: =============== DONE WITH MIGRATION ================ 6606.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6607.27 LDB: Largest compute 754 load 0.041241 is 13.5% of average load 0.305185 LDB: Average compute 0.010185 is 3.3% of average load 0.305185 LDB: TIME 6607.27 LOAD: AVG 0.305185 MAX 0.345788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6607.27 LOAD: AVG 0.305185 MAX 0.345788 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6607.28 LOAD: AVG 0.305185 MAX 0.321711 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6607.28 LDB: =============== DONE WITH MIGRATION ================ 6607.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 41696500 200.523 -113.106 -304.596 -113.106 -448.56 -18.6873 -304.596 -18.6873 -235.232 GPRESSURE: 41696500 222.128 -81.9724 -218.486 8.37023 -288.056 36.8469 -364.082 -38.3986 -331.304 PRESSAVG: 41696500 -6.15627 -41.2764 2.3496 -41.2764 -7.04053 39.8033 2.3496 39.8033 1.02039 GPRESSAVG: 41696500 -5.13933 -40.0628 1.77947 -41.1004 -6.59946 40.8197 0.906924 39.0477 0.299653 TIMING: 41696500 CPU: 6606.39, 0.00851307/step Wall: 6606.39, 0.00851307/step, 19.6356 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41696500 1871.6868 10377.2664 6807.6018 86.0365 -67723.8055 -727.0022 0.0000 0.0000 21753.7103 -27554.5059 307.4127 -49308.2162 -27388.5752 309.1045 -161.0894 -132.4108 311073.3973 -4.0588 -3.8130 PRESSURE: 41697000 -177.932 27.4333 -323.27 27.4333 -35.0955 291.467 -323.27 291.467 -487.135 GPRESSURE: 41697000 -82.1208 45.046 -66.9495 146.584 -57.9883 248.367 -83.435 118.009 -524.015 PRESSAVG: 41697000 -13.2904 -14.1971 16.6536 -14.1971 -32.058 -50.4148 16.6536 -50.4148 19.3646 GPRESSAVG: 41697000 -14.0583 -14.8772 16.9712 -13.9448 -32.7464 -51.8164 17.6234 -50.8591 19.7673 TIMING: 41697000 CPU: 6610.61, 0.00843439/step Wall: 6610.61, 0.00843439/step, 19.453 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41697000 1894.0071 10308.5717 6836.0486 87.7220 -67495.7004 -623.9387 0.0000 0.0000 21817.3455 -27175.9443 308.3119 -48993.2898 -27010.6224 308.7261 -233.3873 -221.3748 313275.6196 -8.6613 -9.0124 PRESSURE: 41697500 -124.076 12.58 -303.478 12.58 241.203 -119.512 -303.478 -119.512 418.533 GPRESSURE: 41697500 -61.1773 -0.733259 -393.272 -50.03 277.264 -76.1423 -361.621 70.6381 366.974 PRESSAVG: 41697500 34.8614 -18.6391 -62.759 -18.6391 -24.2978 32.5132 -62.759 32.5132 23.751 GPRESSAVG: 41697500 34.389 -19.1514 -62.9729 -18.0696 -22.5267 33.0761 -63.2589 31.4734 22.8788 TIMING: 41697500 CPU: 6614.85, 0.00849415/step Wall: 6614.85, 0.00849415/step, 19.5896 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41697500 1882.1973 10250.5036 6863.7363 76.8471 -67735.1817 -521.5090 0.0000 0.0000 22139.6308 -27043.7757 312.8663 -49183.4065 -26873.8383 309.9233 178.5535 194.3536 311528.0580 11.4382 11.5803 LDB: ============= START OF LOAD BALANCING ============== 6620.5 LDB: ============== END OF LOAD BALANCING =============== 6620.5 LDB: =============== DONE WITH MIGRATION ================ 6620.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6620.85 LDB: Largest compute 754 load 0.039786 is 13.2% of average load 0.302342 LDB: Average compute 0.010246 is 3.4% of average load 0.302342 LDB: TIME 6620.86 LOAD: AVG 0.302342 MAX 0.330088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6620.86 LOAD: AVG 0.302342 MAX 0.330088 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6620.86 LOAD: AVG 0.302342 MAX 0.318882 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6620.87 LDB: =============== DONE WITH MIGRATION ================ 6620.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41698000 318.99 -107.587 -259.431 -107.587 726.603 197.512 -259.431 197.512 138.788 GPRESSURE: 41698000 346.417 -262.637 -176.852 -141.161 613.526 158.379 -319.765 -35.0589 275.027 PRESSAVG: 41698000 74.0583 -13.9207 -22.4011 -13.9207 -69.3083 -16.7968 -22.4011 -16.7968 -8.18804 GPRESSAVG: 41698000 74.1996 -12.9251 -23.4402 -15.8381 -67.4548 -16.9131 -21.576 -15.989 -8.26812 TIMING: 41698000 CPU: 6619.16, 0.00860295/step Wall: 6619.16, 0.00860295/step, 19.8394 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41698000 1884.7864 10351.8981 6846.2630 87.9636 -68051.0323 -466.2862 0.0000 0.0000 21967.7133 -27378.6941 310.4368 -49346.4074 -27214.0978 309.9962 394.7939 411.6569 309584.5684 -1.1460 -0.5078 PRESSURE: 41698500 -381.632 48.9549 412.85 48.9549 -472.05 -411.464 412.85 -411.464 51.2469 GPRESSURE: 41698500 -376.545 34.9642 348.912 -273.035 -328.153 -486.29 322.648 -462.293 -80.7539 PRESSAVG: 41698500 41.9572 7.6201 68.9048 7.6201 -10.1781 3.21938 68.9048 3.21938 -16.8868 GPRESSAVG: 41698500 45.271 7.78255 66.5797 7.85586 -11.3776 2.96373 70.0541 4.21797 -16.7847 TIMING: 41698500 CPU: 6623.41, 0.00850931/step Wall: 6623.41, 0.00850931/step, 19.6222 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41698500 1813.2822 10354.3590 6803.2976 88.1151 -67662.7387 -729.1619 0.0000 0.0000 21964.8442 -27368.0027 310.3963 -49332.8468 -27190.5661 310.7069 -267.4784 -261.8171 310356.6457 4.9641 5.7029 PRESSURE: 41699000 -253.268 -46.2283 193.721 -46.2283 -245.255 153.232 193.721 153.232 -199.134 GPRESSURE: 41699000 -289.953 4.14541 106.231 -92.167 -357.769 111.465 -165.183 118.362 -31.9354 PRESSAVG: 41699000 -28.8718 5.79274 -3.48289 5.79274 -45.3386 12.4293 -3.48289 12.4293 -0.587929 GPRESSAVG: 41699000 -28.5623 5.30702 -3.30189 5.57067 -44.4269 13.3559 -3.54182 13.6928 -0.0875821 TIMING: 41699000 CPU: 6627.69, 0.00856406/step Wall: 6627.69, 0.00856406/step, 19.7473 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41699000 1852.9820 10409.1733 6904.0615 83.4778 -67634.4186 -741.5179 0.0000 0.0000 21985.2326 -27141.0093 310.6844 -49126.2419 -26974.3147 310.0611 -232.5522 -226.5525 310961.8711 -24.9328 -24.3589 PRESSURE: 41699500 198.703 -153.532 175.39 -153.532 400.063 -436.459 175.39 -436.459 33.8782 GPRESSURE: 41699500 237.058 -160.843 234.054 -260.935 304.431 -452.393 98.9989 -407.981 175.454 PRESSAVG: 41699500 23.0043 32.0072 -20.3602 32.0072 -11.1529 -9.18887 -20.3602 -9.18887 -18.1122 GPRESSAVG: 41699500 23.334 34.0666 -19.1399 31.9957 -11.2409 -9.69743 -18.9675 -9.60674 -19.7435 TIMING: 41699500 CPU: 6631.97, 0.0085448/step Wall: 6631.97, 0.0085448/step, 19.7017 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41699500 1849.7315 10367.4649 6848.7757 99.0927 -67856.4286 -509.4111 0.0000 0.0000 22014.4495 -27186.3255 311.0973 -49200.7749 -27016.8740 310.1745 210.8813 238.9811 311743.4463 -2.0869 -2.5501 LDB: ============= START OF LOAD BALANCING ============== 6634.2 LDB: ============== END OF LOAD BALANCING =============== 6634.2 LDB: =============== DONE WITH MIGRATION ================ 6634.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6634.55 LDB: Largest compute 754 load 0.038963 is 12.9% of average load 0.303028 LDB: Average compute 0.010201 is 3.4% of average load 0.303028 LDB: TIME 6634.56 LOAD: AVG 0.303028 MAX 0.331351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6634.56 LOAD: AVG 0.303028 MAX 0.331351 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6634.56 LOAD: AVG 0.303028 MAX 0.319593 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6634.56 LDB: =============== DONE WITH MIGRATION ================ 6634.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41700000 -416.433 -11.2782 187.104 -11.2782 -697.606 234.693 187.104 234.693 219.297 GPRESSURE: 41700000 -591.556 10.9295 147.333 -50.7889 -536.063 356.382 200.81 303.267 309.636 PRESSAVG: 41700000 -5.86613 -15.3851 33.6904 -15.3851 65.6295 40.4515 33.6904 40.4515 35.0723 GPRESSAVG: 41700000 -4.90999 -14.3055 30.6596 -18.324 67.4667 40.371 34.3243 39.9538 35.0355 TIMING: 41700000 CPU: 6636.24, 0.00854125/step Wall: 6636.24, 0.00854125/step, 19.6923 hours remaining, 3808.742188 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: 41700000 1850.6122 10471.5660 6878.8384 89.3535 -67823.7294 -560.0770 0.0000 0.0000 22098.8393 -26994.5970 312.2899 -49093.4363 -26821.1023 311.3500 -298.2475 -272.6611 311367.4764 31.6119 32.5307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41700000 WRITING COORDINATES TO DCD FILE AT STEP 41700000 WRITING COORDINATES TO RESTART FILE AT STEP 41700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41700500 84.6084 155.246 12.1166 155.246 -143.282 -201.621 12.1166 -201.621 325.008 GPRESSURE: 41700500 23.167 227.517 -181.095 199.105 -143.881 -101.576 -97.8466 -124.962 388.807 PRESSAVG: 41700500 -46.142 -12.4884 36.0524 -12.4884 69.7812 80.8085 36.0524 80.8085 -2.89984 GPRESSAVG: 41700500 -45.6802 -12.5691 37.236 -10.9388 67.3236 80.5689 33.3628 78.5571 -1.70691 TIMING: 41700500 CPU: 6640.52, 0.00857014/step Wall: 6640.52, 0.00857014/step, 19.7577 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41700500 1898.4427 10366.9014 6888.5858 80.3098 -67970.4693 -342.8035 0.0000 0.0000 22118.8707 -26960.1624 312.5729 -49079.0331 -26789.1406 311.5815 88.7782 89.3644 312380.6764 6.9131 6.6455 PRESSURE: 41701000 181.591 530.416 -82.0472 530.416 -278.082 -80.2367 -82.0472 -80.2367 33.4349 GPRESSURE: 41701000 221.26 514.839 -278.955 430.771 -144.974 -178.075 -98.3837 41.1928 -12.9617 PRESSAVG: 41701000 -73.0739 -24.2398 6.93552 -24.2398 46.3219 43.9675 6.93552 43.9675 -1.79665 GPRESSAVG: 41701000 -72.9342 -24.0834 7.88512 -24.1662 47.1085 44.9778 8.13987 44.141 -1.4743 TIMING: 41701000 CPU: 6644.78, 0.00852088/step Wall: 6644.78, 0.00852088/step, 19.643 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41701000 1823.4074 10383.7443 6852.8716 78.1302 -67387.6400 -750.1763 0.0000 0.0000 22030.7145 -26968.9483 311.3272 -48999.6629 -26802.3670 311.9254 -21.0187 21.1083 311428.4869 -9.5162 -9.1000 LDB: ============= START OF LOAD BALANCING ============== 6647.87 LDB: ============== END OF LOAD BALANCING =============== 6647.87 LDB: =============== DONE WITH MIGRATION ================ 6647.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6648.22 LDB: Largest compute 754 load 0.038903 is 12.9% of average load 0.302479 LDB: Average compute 0.010217 is 3.4% of average load 0.302479 LDB: TIME 6648.22 LOAD: AVG 0.302479 MAX 0.327879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6648.23 LOAD: AVG 0.302479 MAX 0.327879 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6648.23 LOAD: AVG 0.302479 MAX 0.318993 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6648.23 LDB: =============== DONE WITH MIGRATION ================ 6648.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41701500 776.054 139.842 -74.1495 139.842 -14.9637 -152.73 -74.1495 -152.73 -46.5222 GPRESSURE: 41701500 545.897 245.161 -34.4887 -6.34137 157.506 -60.6804 -340.019 -166.269 55.4705 PRESSAVG: 41701500 -21.8547 74.6574 31.3678 74.6574 -21.4356 50.7526 31.3678 50.7526 -20.2247 GPRESSAVG: 41701500 -24.1813 72.9768 31.5672 74.372 -20.3526 50.8817 30.5486 49.1986 -18.3961 TIMING: 41701500 CPU: 6649.09, 0.0086252/step Wall: 6649.09, 0.0086252/step, 19.8823 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41701500 1889.9876 10513.2261 6849.5498 81.5797 -67607.0463 -571.9483 0.0000 0.0000 21988.4851 -26856.1661 310.7304 -48844.6513 -26678.7185 311.7923 238.1893 252.9578 311584.7794 -21.1717 -20.9767 PRESSURE: 41702000 -393.878 5.23111 145.976 5.23111 865.393 10.8483 145.976 10.8483 333.592 GPRESSURE: 41702000 -336.63 -127.996 238.193 -178.58 862.791 -6.49582 -12.7449 70.5296 338.128 PRESSAVG: 41702000 -5.44817 36.4411 20.4985 36.4411 -2.55852 0.566553 20.4985 0.566553 -1.43743 GPRESSAVG: 41702000 -3.56192 35.8554 19.7485 40.1939 -4.17988 -0.628228 21.5106 1.15636 -1.59216 TIMING: 41702000 CPU: 6653.43, 0.00866698/step Wall: 6653.43, 0.00866698/step, 19.9774 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41702000 1888.0766 10414.8445 6834.5203 86.7340 -67560.6353 -619.1990 0.0000 0.0000 21927.3687 -27028.2903 309.8667 -48955.6589 -26854.8059 311.7444 268.3690 288.0959 312294.9564 -3.1480 -3.1113 PRESSURE: 41702500 354.358 4.80024 100.84 4.80024 -290.711 -363.219 100.84 -363.219 106.818 GPRESSURE: 41702500 497.695 -5.58684 116.076 -14.2876 -348.402 -400.116 55.745 -321.059 100.084 PRESSAVG: 41702500 -13.8535 7.52514 63.8998 7.52514 81.2824 2.01821 63.8998 2.01821 -17.0453 GPRESSAVG: 41702500 -12.337 9.41797 63.8163 5.26555 81.8912 1.63158 65.3328 3.33124 -19.355 TIMING: 41702500 CPU: 6657.76, 0.00866967/step Wall: 6657.76, 0.00866967/step, 19.9824 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41702500 1857.7642 10380.3374 6849.9938 88.4394 -67633.4321 -634.7924 0.0000 0.0000 21885.2681 -27206.4216 309.2718 -49091.6896 -27037.8356 310.3292 56.8218 83.1256 310831.5477 16.7946 16.7331 LDB: ============= START OF LOAD BALANCING ============== 6661.69 LDB: ============== END OF LOAD BALANCING =============== 6661.69 LDB: =============== DONE WITH MIGRATION ================ 6661.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6662.03 LDB: Largest compute 754 load 0.041571 is 14.1% of average load 0.295749 LDB: Average compute 0.010187 is 3.4% of average load 0.295749 LDB: TIME 6662.03 LOAD: AVG 0.295749 MAX 0.320478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6662.03 LOAD: AVG 0.295749 MAX 0.320478 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6662.04 LOAD: AVG 0.295749 MAX 0.311709 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6662.04 LDB: =============== DONE WITH MIGRATION ================ 6662.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41703000 103.595 459.604 -63.3025 459.604 169.519 -15.9577 -63.3025 -15.9577 190.156 GPRESSURE: 41703000 136.526 393.204 132.151 277.376 208.359 -125.364 -42.101 -14.8041 108.935 PRESSAVG: 41703000 -81.2851 21.959 39.7717 21.959 52.6911 46.3736 39.7717 46.3736 4.36199 GPRESSAVG: 41703000 -81.001 20.8141 40.9277 19.8158 52.5494 47.635 38.6655 43.7633 5.77862 TIMING: 41703000 CPU: 6662.02, 0.00850847/step Wall: 6662.02, 0.00850847/step, 19.6097 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41703000 1886.6224 10378.5992 6813.0233 77.9455 -68012.9924 -506.3435 0.0000 0.0000 22032.2326 -27330.9129 311.3486 -49363.1455 -27163.9900 309.5054 154.4234 151.2732 311473.2440 -8.0773 -7.5576 PRESSURE: 41703500 -578.572 -52.6767 -15.5388 -52.6767 -64.444 16.1341 -15.5388 16.1341 169.813 GPRESSURE: 41703500 -771.944 -103.667 -203.794 -36.3196 25.9649 42.2171 -32.9563 59.6405 241.143 PRESSAVG: 41703500 -61.9261 29.2265 103.495 29.2265 24.0981 -7.48413 103.495 -7.48413 10.9776 GPRESSAVG: 41703500 -62.7825 31.4973 100.759 31.15 23.1647 -7.71996 105.152 -6.78363 10.2132 TIMING: 41703500 CPU: 6666.31, 0.00859252/step Wall: 6666.31, 0.00859252/step, 19.8022 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41703500 1889.1408 10340.0826 6845.0173 82.6204 -67780.5335 -565.5081 0.0000 0.0000 21833.3696 -27355.8109 308.5384 -49189.1804 -27191.2795 309.4294 -157.7346 -168.2787 310436.0164 -8.9502 -9.8015 PRESSURE: 41704000 -48.0428 -569.422 -44.8483 -569.422 696.751 -340.312 -44.8483 -340.312 -21.8202 GPRESSURE: 41704000 8.35349 -264.069 -163.059 -537.763 633.11 -260.392 314.584 -185.984 77.5709 PRESSAVG: 41704000 -51.1785 0.948932 8.64655 0.948932 64.8529 -23.3891 8.64655 -23.3891 -2.87684 GPRESSAVG: 41704000 -51.3506 -0.653058 9.99999 -0.804075 65.8077 -21.4173 7.95198 -23.3515 -2.33705 TIMING: 41704000 CPU: 6670.61, 0.00859344/step Wall: 6670.61, 0.00859344/step, 19.8031 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41704000 1895.9563 10258.7974 6851.1004 78.3709 -67856.7849 -510.4316 0.0000 0.0000 22098.6288 -27184.3628 312.2869 -49282.9915 -27009.9873 310.2458 208.9625 239.6781 309772.6579 3.5992 4.0400 LDB: ============= START OF LOAD BALANCING ============== 6675.49 LDB: ============== END OF LOAD BALANCING =============== 6675.49 LDB: =============== DONE WITH MIGRATION ================ 6675.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6675.83 LDB: Largest compute 754 load 0.040023 is 13.5% of average load 0.296387 LDB: Average compute 0.010200 is 3.4% of average load 0.296387 LDB: TIME 6675.83 LOAD: AVG 0.296387 MAX 0.323549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6675.83 LOAD: AVG 0.296387 MAX 0.323549 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6675.83 LOAD: AVG 0.296387 MAX 0.312555 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6675.84 LDB: =============== DONE WITH MIGRATION ================ 6675.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41704500 -167.6 -105.78 -306.663 -105.78 -484.438 -24.0897 -306.663 -24.0897 -235.186 GPRESSURE: 41704500 -152.527 -13.2873 -440.311 -144.34 -450.008 102.394 -423.124 -180.898 -203.149 PRESSAVG: 41704500 -54.0508 -27.3187 7.51881 -27.3187 46.4853 -42.9559 7.51881 -42.9559 5.1334 GPRESSAVG: 41704500 -52.9366 -28.3494 7.60624 -26.9158 47.0684 -42.3172 7.41124 -43.9567 6.72562 TIMING: 41704500 CPU: 6674.97, 0.00871287/step Wall: 6674.97, 0.00871287/step, 20.0771 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41704500 1842.0849 10428.5881 6849.9851 81.4824 -67754.7360 -620.1706 0.0000 0.0000 22007.1623 -27165.6038 310.9943 -49172.7661 -26993.4240 310.6665 -295.7411 -268.5612 310049.5445 -0.8107 0.2858 WRITING COORDINATES TO DCD FILE AT STEP 41705000 WRITING COORDINATES TO RESTART FILE AT STEP 41705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41705000 -30.1551 -202.905 -371.567 -202.905 361.44 57.59 -371.567 57.59 -149.583 GPRESSURE: 41705000 -82.3952 -16.8632 -381.63 -110.584 386.242 -113.315 -658.944 170.242 -79.127 PRESSAVG: 41705000 -100.079 -14.9068 -44.1432 -14.9068 54.6693 -83.2412 -44.1432 -83.2412 8.18412 GPRESSAVG: 41705000 -99.1408 -12.9283 -43.2274 -18.5113 54.5422 -81.9469 -45.2421 -83.3073 8.39762 TIMING: 41705000 CPU: 6679.27, 0.00860329/step Wall: 6679.27, 0.00860329/step, 19.8234 hours remaining, 3808.742188 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: 41705000 1888.8944 10352.6611 6849.1647 77.5189 -67795.8648 -522.6604 0.0000 0.0000 21933.1637 -27217.1222 309.9486 -49150.2860 -27047.9657 310.3791 60.5674 74.9067 311491.9752 -12.4085 -12.0670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41705000 PRESSURE: 41705500 339.744 -357.178 -84.6658 -357.178 609.542 -149.085 -84.6658 -149.085 434.266 GPRESSURE: 41705500 231.409 -500.625 131.821 41.6497 559.211 -134.511 -82.75 -185.49 561.292 PRESSAVG: 41705500 -9.03435 -34.4392 16.8323 -34.4392 45.7735 -38.5846 16.8323 -38.5846 -19.2281 GPRESSAVG: 41705500 -9.42626 -35.4123 16.0613 -32.7106 45.6098 -39.496 17.7306 -37.3919 -18.2282 TIMING: 41705500 CPU: 6683.53, 0.00852855/step Wall: 6683.53, 0.00852855/step, 19.65 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41705500 1864.5936 10417.6062 6891.8786 78.3423 -67871.2329 -509.9050 0.0000 0.0000 22138.5365 -26990.1807 312.8508 -49128.7172 -26817.7682 310.4041 461.1839 450.6372 310098.3965 5.8370 5.9851 LDB: ============= START OF LOAD BALANCING ============== 6689.15 LDB: ============== END OF LOAD BALANCING =============== 6689.15 LDB: =============== DONE WITH MIGRATION ================ 6689.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6689.49 LDB: Largest compute 952 load 0.039594 is 13.4% of average load 0.296439 LDB: Average compute 0.010201 is 3.4% of average load 0.296439 LDB: TIME 6689.49 LOAD: AVG 0.296439 MAX 0.325173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6689.49 LOAD: AVG 0.296439 MAX 0.325173 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6689.5 LOAD: AVG 0.296439 MAX 0.312551 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6689.5 LDB: =============== DONE WITH MIGRATION ================ 6689.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41706000 -193.083 54.9125 -212.768 54.9125 370.241 -42.8565 -212.768 -42.8565 -148.948 GPRESSURE: 41706000 -72.53 70.6091 -136.24 -49.6736 321.334 -123.975 -40.8033 -93.0254 -144.084 PRESSAVG: 41706000 31.6837 -1.47108 20.6793 -1.47108 26.8201 -12.108 20.6793 -12.108 9.03457 GPRESSAVG: 41706000 31.6528 -4.58393 21.3469 -2.22398 26.8739 -12.1914 20.4059 -12.1857 8.19986 TIMING: 41706000 CPU: 6687.78, 0.00849986/step Wall: 6687.78, 0.00849986/step, 19.5827 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41706000 1872.5063 10357.0814 6805.1758 91.5829 -67841.0500 -670.7137 0.0000 0.0000 21944.5720 -27440.8452 310.1098 -49385.4172 -27274.4310 309.6563 9.4033 34.9067 310592.7024 22.5128 22.2422 PRESSURE: 41706500 576.985 194.323 87.6074 194.323 -208.394 -20.251 87.6074 -20.251 219.735 GPRESSURE: 41706500 393.05 141.68 190.224 254.392 -107.082 -92.1369 12.0963 -214.529 316.811 PRESSAVG: 41706500 42.5849 25.3055 41.9142 25.3055 12.0402 -37.153 41.9142 -37.153 -24.144 GPRESSAVG: 41706500 42.6874 25.1016 41.1101 26.9569 10.1607 -36.8774 41.2192 -38.6743 -22.7081 TIMING: 41706500 CPU: 6692.1, 0.00863087/step Wall: 6692.1, 0.00863087/step, 19.8834 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41706500 1863.7217 10234.3371 6894.9953 85.8134 -67992.2427 -463.3799 0.0000 0.0000 21971.8419 -27404.9131 310.4952 -49376.7551 -27227.2937 308.2957 196.1085 200.9262 310020.6980 10.1604 10.0467 PRESSURE: 41707000 49.6402 -12.4855 55.1087 -12.4855 -492.903 -41.6713 55.1087 -41.6713 107.726 GPRESSURE: 41707000 -34.4895 -14.34 -4.97794 107.759 -412.071 6.15829 131.611 210.965 119.499 PRESSAVG: 41707000 -22.017 -23.5338 35.2495 -23.5338 -4.67254 -75.0116 35.2495 -75.0116 11.0151 GPRESSAVG: 41707000 -22.6733 -24.3554 35.2402 -22.852 -3.71263 -75.3622 33.6076 -72.9941 11.5214 TIMING: 41707000 CPU: 6696.35, 0.00849723/step Wall: 6696.35, 0.00849723/step, 19.5743 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41707000 1850.3828 10413.9427 6865.9881 81.2257 -67697.5748 -811.2925 0.0000 0.0000 21869.6331 -27427.6950 309.0508 -49297.3280 -27256.2729 309.0119 -111.8455 -109.0203 310436.3047 -5.2248 -4.9548 PRESSURE: 41707500 715.196 -180.018 16.7534 -180.018 -251.318 -27.0303 16.7534 -27.0303 -168.742 GPRESSURE: 41707500 616.35 -224.473 121.516 -145.367 -176.854 -89.6999 130.482 -40.5181 -33.5081 PRESSAVG: 41707500 57.0029 -13.441 15.1031 -13.441 -56.516 -34.1035 15.1031 -34.1035 26.0808 GPRESSAVG: 41707500 54.6298 -15.3516 14.9368 -14.3334 -55.6503 -33.4067 14.5967 -33.6655 26.1032 TIMING: 41707500 CPU: 6700.62, 0.00854382/step Wall: 6700.62, 0.00854382/step, 19.6804 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41707500 1913.8137 10406.3756 6842.3351 77.6952 -68138.3366 -420.6143 0.0000 0.0000 22070.9711 -27247.7604 311.8960 -49318.7314 -27067.5285 309.6011 98.3786 135.3293 310627.8000 8.8559 8.3609 LDB: ============= START OF LOAD BALANCING ============== 6702.85 LDB: ============== END OF LOAD BALANCING =============== 6702.85 LDB: =============== DONE WITH MIGRATION ================ 6702.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6703.2 LDB: Largest compute 754 load 0.041385 is 13.9% of average load 0.296796 LDB: Average compute 0.010191 is 3.4% of average load 0.296796 LDB: TIME 6703.2 LOAD: AVG 0.296796 MAX 0.324301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6703.2 LOAD: AVG 0.296796 MAX 0.324301 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6703.2 LOAD: AVG 0.296796 MAX 0.312945 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6703.21 LDB: =============== DONE WITH MIGRATION ================ 6703.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41708000 514.473 -456.673 -171.164 -456.673 480.166 -412.279 -171.164 -412.279 -254.043 GPRESSURE: 41708000 462.797 -362.495 -202.233 -331.532 450.183 -532.937 -113.922 -280.095 -121.314 PRESSAVG: 41708000 45.8064 -4.83992 72.388 -4.83992 -36.6096 26.7234 72.388 26.7234 9.45024 GPRESSAVG: 41708000 45.2138 -4.008 73.1281 -3.02025 -35.8114 26.6341 73.3614 26.5447 9.86531 TIMING: 41708000 CPU: 6704.92, 0.00860567/step Wall: 6704.92, 0.00860567/step, 19.8217 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41708000 1889.7438 10362.9659 6861.4328 73.1598 -67882.9714 -533.4644 0.0000 0.0000 21859.7103 -27369.4232 308.9106 -49229.1336 -27193.0968 309.6700 246.8656 263.8886 311021.3672 6.2157 6.4226 PRESSURE: 41708500 286.051 246.898 316.166 246.898 -644.745 -149.781 316.166 -149.781 -228.79 GPRESSURE: 41708500 226.76 277.497 423.306 185.065 -593.207 -58.1126 402.333 -54.78 -128.679 PRESSAVG: 41708500 -34.2018 -33.7405 -16.7589 -33.7405 -2.4992 -5.66991 -16.7589 -5.66991 7.81027 GPRESSAVG: 41708500 -34.6984 -33.1854 -17.9899 -36.0202 -1.798 -6.34925 -15.805 -4.71221 6.67625 TIMING: 41708500 CPU: 6709.25, 0.00866211/step Wall: 6709.25, 0.00866211/step, 19.9505 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41708500 1913.8881 10334.2531 6847.1200 89.5637 -67356.4324 -683.5380 0.0000 0.0000 21921.8362 -26933.3091 309.7885 -48855.1454 -26773.0747 309.8767 -195.8284 -165.0421 313296.9812 -9.6303 -9.9400 PRESSURE: 41709000 318.573 156.852 -231.281 156.852 -245.455 -30.1627 -231.281 -30.1627 -332.327 GPRESSURE: 41709000 351.415 143.212 -326.233 126.647 -218.015 -26.2032 -246.358 142.95 -309.817 PRESSAVG: 41709000 -8.61139 -28.4912 61.4877 -28.4912 -41.6793 -49.302 61.4877 -49.302 33.2447 GPRESSAVG: 41709000 -7.99847 -26.5492 61.5273 -28.2649 -40.019 -48.4307 59.3792 -49.8472 35.1599 TIMING: 41709000 CPU: 6713.48, 0.008447/step Wall: 6713.48, 0.008447/step, 19.4539 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41709000 1859.7549 10402.9416 6897.6909 76.9518 -67747.1893 -570.0994 0.0000 0.0000 21845.0344 -27234.9152 308.7032 -49079.9496 -27061.7474 310.5304 -86.4032 -58.8058 311968.0860 -5.6820 -4.2859 LDB: ============= START OF LOAD BALANCING ============== 6716.57 LDB: ============== END OF LOAD BALANCING =============== 6716.57 LDB: =============== DONE WITH MIGRATION ================ 6716.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6716.91 LDB: Largest compute 754 load 0.038166 is 12.9% of average load 0.295078 LDB: Average compute 0.010167 is 3.4% of average load 0.295078 LDB: TIME 6716.91 LOAD: AVG 0.295078 MAX 0.317912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6716.91 LOAD: AVG 0.295078 MAX 0.317912 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6716.92 LOAD: AVG 0.295078 MAX 0.311231 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6716.92 LDB: =============== DONE WITH MIGRATION ================ 6716.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41709500 238.915 -279.579 350.82 -279.579 219.182 49.5045 350.82 49.5045 552.689 GPRESSURE: 41709500 165.012 -63.3355 269.882 -363.754 186.775 -33.6561 354.373 381.563 609.812 PRESSAVG: 41709500 23.7837 -70.2614 -10.0144 -70.2614 -43.7952 -22.3127 -10.0144 -22.3127 -27.3117 GPRESSAVG: 41709500 23.3317 -67.9625 -8.08879 -71.4015 -43.1287 -22.5847 -9.4983 -21.7767 -27.1832 TIMING: 41709500 CPU: 6717.78, 0.00861026/step Wall: 6717.78, 0.00861026/step, 19.8287 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41709500 1892.8573 10291.3311 6913.7156 81.4183 -68054.1617 -468.0840 0.0000 0.0000 22201.7572 -27141.1663 313.7442 -49342.9235 -26957.8557 309.8678 336.9287 320.5328 310518.3810 -15.7744 -15.6601 WRITING COORDINATES TO DCD FILE AT STEP 41710000 WRITING COORDINATES TO RESTART FILE AT STEP 41710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41710000 -509.012 -129.8 -12.6521 -129.8 -441.822 198.104 -12.6521 198.104 -303.913 GPRESSURE: 41710000 -587.661 -59.0678 48.7841 -75.8004 -396.803 -57.9841 -40.6728 262.674 -268.575 PRESSAVG: 41710000 45.746 -30.4269 -16.4077 -30.4269 29.2775 77.7187 -16.4077 77.7187 7.16146 GPRESSAVG: 41710000 44.8236 -30.7574 -15.856 -32.563 31.6138 78.2763 -17.3577 77.7135 7.62826 TIMING: 41710000 CPU: 6722.06, 0.00856808/step Wall: 6722.06, 0.00856808/step, 19.7304 hours remaining, 3808.742188 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: 41710000 1882.2127 10327.2476 6874.5367 94.0130 -67419.5823 -703.8425 0.0000 0.0000 22084.3234 -26861.0915 312.0847 -48945.4149 -26688.5898 311.4375 -418.2489 -417.6796 311385.1862 27.3950 28.0219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41710000 PRESSURE: 41710500 -487.229 178.884 5.65294 178.884 222.845 -77.7262 5.65294 -77.7262 -68.922 GPRESSURE: 41710500 -474.088 163.188 206.103 180.019 181.078 -85.8175 -181.938 -72.7768 -2.20482 PRESSAVG: 41710500 -33.2817 -27.6737 -15.4441 -27.6737 68.1573 -19.6197 -15.4441 -19.6197 9.79272 GPRESSAVG: 41710500 -33.3022 -28.9564 -13.9643 -28.273 65.2665 -22.4348 -14.3232 -19.2798 10.2059 TIMING: 41710500 CPU: 6726.37, 0.00861614/step Wall: 6726.37, 0.00861614/step, 19.8399 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41710500 1929.8503 10355.8094 6919.5772 69.0412 -67489.3539 -581.4800 0.0000 0.0000 22088.4871 -26708.0687 312.1436 -48796.5558 -26529.2555 311.7939 -111.1021 -98.4049 312108.2244 14.8894 14.0567 LDB: ============= START OF LOAD BALANCING ============== 6730.32 LDB: ============== END OF LOAD BALANCING =============== 6730.32 LDB: =============== DONE WITH MIGRATION ================ 6730.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6730.68 LDB: Largest compute 952 load 0.041266 is 13.5% of average load 0.306606 LDB: Average compute 0.010205 is 3.3% of average load 0.306606 LDB: TIME 6730.69 LOAD: AVG 0.306606 MAX 0.331953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6730.69 LOAD: AVG 0.306606 MAX 0.331953 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6730.69 LOAD: AVG 0.306606 MAX 0.323378 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6730.69 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6730.7 PRESSURE: 41711000 -379.713 -20.3999 -99.2493 -20.3999 -258.284 425.145 -99.2493 425.145 -392.407 GPRESSURE: 41711000 -457.936 -30.7948 -130.709 -61.7973 -45.721 260.802 -174.667 501.482 -490.032 PRESSAVG: 41711000 5.65399 -34.5279 -52.1367 -34.5279 19.8028 36.9245 -52.1367 36.9245 16.5677 GPRESSAVG: 41711000 2.71426 -32.8961 -53.6075 -34.3927 21.1677 37.6145 -51.4155 35.0672 16.5025 TIMING: 41711000 CPU: 6730.66, 0.00858501/step Wall: 6730.66, 0.00858501/step, 19.767 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41711000 1866.5720 10450.0265 6845.4420 89.5410 -67194.2428 -811.9400 0.0000 0.0000 22029.5786 -26725.0226 311.3111 -48754.6013 -26546.8482 312.2779 -343.4680 -331.2296 311930.7866 14.0082 13.4615 PRESSURE: 41711500 -694.003 -388.863 -386.044 -388.863 -163.147 202.615 -386.044 202.615 -37.5176 GPRESSURE: 41711500 -524.974 -440.748 -356.188 -103.863 -181.846 97.8829 -666.754 -21.1074 -128.109 PRESSAVG: 41711500 15.2827 -53.7735 -65.2434 -53.7735 16.0216 44.4296 -65.2434 44.4296 35.4374 GPRESSAVG: 41711500 15.9 -52.5291 -65.2833 -53.5298 15.3816 44.8973 -67.0614 44.3897 36.0337 TIMING: 41711500 CPU: 6734.99, 0.00865512/step Wall: 6734.99, 0.00865512/step, 19.9272 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41711500 1873.2776 10283.9461 6886.5558 97.6031 -67581.0189 -651.3173 0.0000 0.0000 21828.3700 -27262.5836 308.4677 -49090.9536 -27096.2071 310.9785 -298.2227 -278.3099 310587.2332 22.2472 22.4384 PRESSURE: 41712000 430.869 220.327 -285.865 220.327 152.381 310.142 -285.865 310.142 -171.759 GPRESSURE: 41712000 366.39 191.202 -417.349 224.591 163.169 354.059 -244.933 198.117 -78.7012 PRESSAVG: 41712000 -25.9726 22.8353 -43.2411 22.8353 44.8277 -69.6395 -43.2411 -69.6395 7.46012 GPRESSAVG: 41712000 -28.6178 21.8971 -42.8438 24.199 45.4577 -70.8185 -43.1816 -71.4801 6.23092 TIMING: 41712000 CPU: 6739.3, 0.00861704/step Wall: 6739.3, 0.00861704/step, 19.8383 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41712000 1853.7551 10323.2206 6898.4291 82.2619 -67910.8751 -451.8460 0.0000 0.0000 21969.8616 -27235.1928 310.4672 -49205.0544 -27063.0458 309.1754 137.1639 150.2860 310606.5425 8.7718 7.6903 LDB: ============= START OF LOAD BALANCING ============== 6744.09 LDB: ============== END OF LOAD BALANCING =============== 6744.09 LDB: =============== DONE WITH MIGRATION ================ 6744.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6744.44 LDB: Largest compute 952 load 0.042660 is 14.3% of average load 0.297693 LDB: Average compute 0.010167 is 3.4% of average load 0.297693 LDB: TIME 6744.44 LOAD: AVG 0.297693 MAX 0.31962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6744.44 LOAD: AVG 0.297693 MAX 0.31962 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6744.44 LOAD: AVG 0.297693 MAX 0.313864 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6744.45 LDB: =============== DONE WITH MIGRATION ================ 6744.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 41712500 619.669 168.021 267.619 168.021 308.283 -258.799 267.619 -258.799 72.8813 GPRESSURE: 41712500 639.907 98.0193 328.411 63.8614 339.755 -104.577 284.392 -374.861 45.7928 PRESSAVG: 41712500 30.4248 7.05693 -5.3771 7.05693 48.5894 -32.6307 -5.3771 -32.6307 21.574 GPRESSAVG: 41712500 30.055 7.57062 -6.1726 7.7607 49.3057 -32.0097 -4.29348 -31.7777 21.8124 TIMING: 41712500 CPU: 6743.58, 0.00855457/step Wall: 6743.58, 0.00855457/step, 19.6933 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41712500 1820.1381 10355.2013 6913.0341 83.6296 -67829.2889 -530.3987 0.0000 0.0000 22129.3934 -27058.2912 312.7216 -49187.6846 -26881.3932 310.5750 333.6110 341.8183 311234.7587 33.5294 33.7244 PRESSURE: 41713000 -12.063 324.758 -12.8625 324.758 62.1975 205.018 -12.8625 205.018 -160.12 GPRESSURE: 41713000 12.527 237.124 -42.3135 203.133 7.28084 11.351 -178.929 93.3798 -49.3498 PRESSAVG: 41713000 49.602 34.4767 -54.3779 34.4767 -47.8765 -3.31687 -54.3779 -3.31687 24.0256 GPRESSAVG: 41713000 48.9458 35.4747 -55.3557 33.4567 -45.3849 -2.46533 -54.6908 -2.91089 26.3474 TIMING: 41713000 CPU: 6747.83, 0.00849784/step Wall: 6747.83, 0.00849785/step, 19.5616 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41713000 1857.3541 10284.5645 6881.2094 94.9978 -67595.8000 -634.8680 0.0000 0.0000 21838.6731 -27273.8691 308.6133 -49112.5422 -27103.8045 310.1931 -36.6619 -9.8473 311180.6868 8.5837 9.9695 PRESSURE: 41713500 8.00579 -61.5616 -73.2308 -61.5616 367.031 150.532 -73.2308 150.532 270.508 GPRESSURE: 41713500 23.3717 -66.7489 -77.4776 20.1837 428.199 104.487 -165.329 329.001 311.507 PRESSAVG: 41713500 10.5619 26.2209 39.2574 26.2209 -13.3826 10.0471 39.2574 10.0471 -0.719514 GPRESSAVG: 41713500 12.6675 27.7611 37.6713 25.5783 -14.6062 9.43633 37.7382 9.46905 -1.20702 TIMING: 41713500 CPU: 6752.08, 0.00851054/step Wall: 6752.08, 0.00851054/step, 19.5896 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41713500 1887.0977 10380.4578 6835.9649 72.9697 -67660.7877 -552.6002 0.0000 0.0000 21934.0890 -27102.8088 309.9617 -49036.8978 -26931.7843 310.8109 215.1817 254.3592 312749.8228 -1.1801 -1.0486 LDB: ============= START OF LOAD BALANCING ============== 6757.72 LDB: ============== END OF LOAD BALANCING =============== 6757.72 LDB: =============== DONE WITH MIGRATION ================ 6757.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6758.07 LDB: Largest compute 3216 load 0.036304 is 12.1% of average load 0.301130 LDB: Average compute 0.010163 is 3.4% of average load 0.301130 LDB: TIME 6758.08 LOAD: AVG 0.30113 MAX 0.328977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6758.08 LOAD: AVG 0.30113 MAX 0.328977 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6758.08 LOAD: AVG 0.30113 MAX 0.317522 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6758.08 LDB: =============== DONE WITH MIGRATION ================ 6758.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 41714000 -132.396 -66.2158 -403.953 -66.2158 440.632 -119.224 -403.953 -119.224 424.848 GPRESSURE: 41714000 -39.7787 -67.805 -397.392 -151.571 441.538 -3.87478 -456.316 -237.064 321.841 PRESSAVG: 41714000 -26.3604 13.5483 13.2593 13.5483 16.1969 45.1425 13.2593 45.1425 4.59953 GPRESSAVG: 41714000 -27.8551 13.0387 13.4349 13.5406 16.6473 44.9412 13.3023 43.5505 5.92574 TIMING: 41714000 CPU: 6756.37, 0.00858364/step Wall: 6756.37, 0.00858364/step, 19.7567 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41714000 1887.5554 10273.1126 6856.3121 87.2571 -67661.8977 -547.3591 0.0000 0.0000 21930.1231 -27174.8965 309.9056 -49105.0196 -27009.5041 309.9362 244.3613 241.2002 312818.1794 -1.8547 -1.7607 PRESSURE: 41714500 -251.449 -289.114 203.972 -289.114 -238.361 209.027 203.972 209.027 -611.899 GPRESSURE: 41714500 -293.008 -260.486 226.714 -218.42 -324.339 330.735 95.4271 136.841 -374.55 PRESSAVG: 41714500 -18.0385 -43.3507 12.6115 -43.3507 30.1682 -5.83295 12.6115 -5.83295 -35.2499 GPRESSAVG: 41714500 -17.8278 -43.9347 12.7637 -41.7315 28.7554 -6.62639 12.3538 -7.14013 -33.3749 TIMING: 41714500 CPU: 6760.61, 0.00847146/step Wall: 6760.61, 0.00847146/step, 19.4973 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41714500 1906.1906 10443.1865 6853.6372 86.9438 -67571.4266 -466.3082 0.0000 0.0000 21902.3354 -26845.4413 309.5130 -48747.7767 -26680.7897 310.3142 -367.2363 -330.6321 312404.6852 -7.7068 -7.4824 WRITING COORDINATES TO DCD FILE AT STEP 41715000 WRITING COORDINATES TO RESTART FILE AT STEP 41715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41715000 -1052.77 378.317 446.101 378.317 -430.322 -177.452 446.101 -177.452 387.657 GPRESSURE: 41715000 -1018.38 229.714 554.768 236.35 -375.241 -22.6911 365.622 -191.97 388.103 PRESSAVG: 41715000 -20.1639 4.92681 48.9822 4.92681 -13.4592 5.93487 48.9822 5.93487 12.8781 GPRESSAVG: 41715000 -20.0059 5.83182 49.7812 5.91204 -12.214 4.21263 49.3554 4.56504 12.6249 TIMING: 41715000 CPU: 6764.85, 0.0084825/step Wall: 6764.85, 0.0084825/step, 19.5215 hours remaining, 3808.742188 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: 41715000 1859.5355 10279.0607 6878.0626 70.3704 -67781.0965 -582.4355 0.0000 0.0000 22069.0910 -27207.4118 311.8695 -49276.5027 -27034.3406 311.0328 -365.1458 -335.1711 311391.5969 -6.9150 -6.5317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41715000 PRESSURE: 41715500 -409.182 -199.772 78.2568 -199.772 -447.679 178.758 78.2568 178.758 -252.923 GPRESSURE: 41715500 -452.27 -418.807 25.9215 -51.1109 -402.528 79.143 117.904 24.0655 -203.417 PRESSAVG: 41715500 -59.8477 1.84976 106.198 1.84976 49.6072 -21.1218 106.198 -21.1218 26.941 GPRESSAVG: 41715500 -61.2643 4.40569 104.859 0.297271 46.7366 -21.0201 106.13 -22.0444 26.8197 TIMING: 41715500 CPU: 6769.11, 0.00852429/step Wall: 6769.11, 0.00852429/step, 19.6165 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41715500 1869.0046 10372.7288 6841.6177 83.2842 -67795.8618 -454.0003 0.0000 0.0000 21765.4877 -27317.7389 307.5791 -49083.2267 -27154.0996 309.4735 -369.9279 -352.7386 310534.8034 5.5669 4.0973 LDB: ============= START OF LOAD BALANCING ============== 6771.35 LDB: ============== END OF LOAD BALANCING =============== 6771.35 LDB: =============== DONE WITH MIGRATION ================ 6771.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6771.7 LDB: Largest compute 754 load 0.039850 is 13.4% of average load 0.298042 LDB: Average compute 0.010196 is 3.4% of average load 0.298042 LDB: TIME 6771.7 LOAD: AVG 0.298042 MAX 0.330354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6771.7 LOAD: AVG 0.298042 MAX 0.330354 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6771.7 LOAD: AVG 0.298042 MAX 0.314285 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6771.71 LDB: =============== DONE WITH MIGRATION ================ 6771.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41716000 319.038 -153.762 -143.289 -153.762 368.468 52.7235 -143.289 52.7235 180.955 GPRESSURE: 41716000 561.03 -140.15 -138.728 51.3072 258.397 -129.101 94.0482 -62.5661 85.9507 PRESSAVG: 41716000 46.2346 -20.9118 62.565 -20.9118 3.6957 17.0531 62.565 17.0531 -5.08128 GPRESSAVG: 41716000 45.2251 -20.6544 59.9138 -19.143 2.62447 17.0418 63.1571 17.3917 -6.15577 TIMING: 41716000 CPU: 6773.43, 0.00863094/step Wall: 6773.43, 0.00863094/step, 19.8607 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41716000 1879.5003 10274.6935 6814.5857 91.1295 -67809.3519 -528.7926 0.0000 0.0000 22030.3259 -27247.9096 311.3217 -49278.2355 -27081.2899 309.8642 289.4869 301.7927 310849.2360 14.9497 13.8979 PRESSURE: 41716500 315.525 -346.593 366.048 -346.593 685.063 -155.564 366.048 -155.564 198.593 GPRESSURE: 41716500 445.731 -352.63 308.693 -281.625 617.425 -63.0154 369.193 -220.163 232.385 PRESSAVG: 41716500 -4.24452 -29.4847 -23.031 -29.4847 -31.3625 -63.4668 -23.031 -63.4668 -31.222 GPRESSAVG: 41716500 -5.93301 -29.7744 -24.3079 -29.9414 -29.6332 -62.931 -23.5178 -64.9802 -31.4336 TIMING: 41716500 CPU: 6777.72, 0.00857776/step Wall: 6777.72, 0.00857776/step, 19.7372 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41716500 1859.1938 10406.9303 6876.9828 91.9153 -67872.2984 -467.0223 0.0000 0.0000 21940.0271 -27164.2714 310.0456 -49104.2985 -26986.8640 309.3889 399.7272 431.8469 312487.4895 -22.2763 -22.3333 PRESSURE: 41717000 307.079 358.98 18.064 358.98 127.128 -8.75387 18.064 -8.75387 29.5668 GPRESSURE: 41717000 286.577 478.047 163.243 77.7355 147.527 -171.139 -49.0392 -183.597 74.4068 PRESSAVG: 41717000 -42.9057 -33.7189 -35.7223 -33.7189 -6.42954 27.1418 -35.7223 27.1418 22.3603 GPRESSAVG: 41717000 -42.2481 -32.9936 -34.8878 -34.8654 -6.3233 27.7177 -37.1349 25.7746 23.2989 TIMING: 41717000 CPU: 6782, 0.00855762/step Wall: 6782, 0.00855762/step, 19.6897 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41717000 1927.2598 10357.2141 6882.6700 77.6000 -68073.1408 -451.6801 0.0000 0.0000 21940.8391 -27339.2380 310.0571 -49280.0770 -27163.8585 309.6814 154.5914 169.5036 312163.7365 -8.9916 -8.4241 LDB: ============= START OF LOAD BALANCING ============== 6785.1 LDB: ============== END OF LOAD BALANCING =============== 6785.1 LDB: =============== DONE WITH MIGRATION ================ 6785.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6785.44 LDB: Largest compute 2940 load 0.037116 is 12.5% of average load 0.296195 LDB: Average compute 0.010195 is 3.4% of average load 0.296195 LDB: TIME 6785.44 LOAD: AVG 0.296195 MAX 0.331282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6785.45 LOAD: AVG 0.296195 MAX 0.331282 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6785.45 LOAD: AVG 0.296195 MAX 0.312423 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6785.45 LDB: =============== DONE WITH MIGRATION ================ 6785.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41717500 -193.596 364.625 -300.196 364.625 265.526 -168.013 -300.196 -168.013 243.257 GPRESSURE: 41717500 -66.1162 260.542 -332.509 373.373 155.991 -75.6502 -290.234 -84.6585 295.325 PRESSAVG: 41717500 16.9859 -30.991 -0.891461 -30.991 74.0578 -12.1025 -0.891461 -12.1025 -3.94737 GPRESSAVG: 41717500 17.6245 -33.0837 0.130099 -30.744 75.7862 -9.94061 -0.600516 -11.0379 -3.29603 TIMING: 41717500 CPU: 6786.26, 0.0085365/step Wall: 6786.26, 0.0085365/step, 19.6399 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41717500 1866.5650 10320.6531 6800.6879 82.3994 -67973.8757 -577.2649 0.0000 0.0000 22000.4297 -27480.4054 310.8992 -49480.8352 -27310.2040 309.4454 105.0622 128.3997 311218.2629 29.0321 30.0382 PRESSURE: 41718000 -109.19 -220.637 -567.354 -220.637 -121.261 313.086 -567.354 313.086 -317.721 GPRESSURE: 41718000 -14.9525 -26.302 -568.644 -287.681 -126.023 220.052 -299.677 339.481 -347.997 PRESSAVG: 41718000 -73.331 -2.65973 -52.1857 -2.65973 9.97176 -22.2339 -52.1857 -22.2339 -13.0055 GPRESSAVG: 41718000 -72.7465 -4.12915 -52.8824 -2.57836 12.2625 -23.9923 -53.1085 -23.5911 -13.4746 TIMING: 41718000 CPU: 6790.51, 0.00848818/step Wall: 6790.51, 0.00848818/step, 19.5275 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41718000 1855.4876 10421.6466 6898.7682 80.2252 -67582.2846 -695.8021 0.0000 0.0000 21892.1003 -27129.8587 309.3683 -49021.9590 -26968.6334 309.8268 -182.7240 -162.9907 312742.1447 -25.4549 -24.6529 PRESSURE: 41718500 -343.949 -216.953 -254.494 -216.953 -373.187 50.9978 -254.494 50.9978 -62.4029 GPRESSURE: 41718500 -299.57 -189.899 -163.69 -178.601 -327.177 -16.3127 -341.176 179.429 -66.2966 PRESSAVG: 41718500 26.1426 41.5863 -67.9795 41.5863 9.70986 -28.9778 -67.9795 -28.9778 38.5836 GPRESSAVG: 41718500 27.4172 41.3433 -66.25 41.0454 7.77283 -28.7906 -69.9876 -30.0455 38.6473 TIMING: 41718500 CPU: 6794.8, 0.00857439/step Wall: 6794.8, 0.00857439/step, 19.7247 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41718500 1861.6461 10310.3742 6871.0623 80.4216 -67636.1402 -747.3657 0.0000 0.0000 22124.5895 -27135.4121 312.6537 -49260.0017 -26953.6093 310.6396 -259.8462 -231.0142 311158.7820 24.8120 24.6124 LDB: ============= START OF LOAD BALANCING ============== 6798.74 LDB: ============== END OF LOAD BALANCING =============== 6798.74 LDB: =============== DONE WITH MIGRATION ================ 6798.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6799.09 LDB: Largest compute 952 load 0.037752 is 12.6% of average load 0.300596 LDB: Average compute 0.010195 is 3.4% of average load 0.300596 LDB: TIME 6799.09 LOAD: AVG 0.300596 MAX 0.330189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6799.09 LOAD: AVG 0.300596 MAX 0.330189 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6799.09 LOAD: AVG 0.300596 MAX 0.316771 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6799.1 LDB: =============== DONE WITH MIGRATION ================ 6799.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41719000 -120.926 -243.388 -262.985 -243.388 -99.5522 52.1322 -262.985 52.1322 -544.685 GPRESSURE: 41719000 -68.5232 -175.427 -304.465 -306.407 -36.0385 -154.674 -306.682 -38.5113 -635.029 PRESSAVG: 41719000 12.0016 32.9249 -59.2729 32.9249 -11.9658 -2.77965 -59.2729 -2.77965 5.09968 GPRESSAVG: 41719000 10.7101 32.9259 -58.8921 31.0425 -10.2044 0.155686 -59.4049 -1.67932 2.49048 TIMING: 41719000 CPU: 6799.08, 0.00856432/step Wall: 6799.08, 0.00856432/step, 19.7003 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41719000 1885.7423 10403.5007 6848.2029 80.6915 -67644.4075 -729.7225 0.0000 0.0000 21923.7831 -27232.2095 309.8160 -49155.9926 -27060.6936 310.1048 -255.0543 -246.5302 311441.1885 1.7118 0.9987 PRESSURE: 41719500 415.354 13.3969 117.715 13.3969 155.887 156.523 117.715 156.523 789.854 GPRESSURE: 41719500 328.886 -27.878 139.888 201.875 175.788 108.44 -76.7449 64.3818 859.216 PRESSAVG: 41719500 -19.6346 66.8177 -33.6284 66.8177 60.2053 -31.051 -33.6284 -31.051 -18.7854 GPRESSAVG: 41719500 -19.3412 66.1767 -34.7492 66.0758 60.68 -31.1487 -32.1293 -29.2517 -19.275 TIMING: 41719500 CPU: 6803.33, 0.00849962/step Wall: 6803.33, 0.00849962/step, 19.5503 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41719500 1863.5360 10376.9232 6882.5855 97.3267 -67986.3210 -477.3679 0.0000 0.0000 22080.4861 -27162.8313 312.0305 -49243.3174 -26985.8650 310.6071 453.6984 454.6300 310469.3011 7.2618 7.3546 PRESSURE: 41720000 -63.8374 -70.3552 -290.195 -70.3552 528.79 31.0033 -290.195 31.0033 -117.068 GPRESSURE: 41720000 -120.613 -23.524 -250.245 -164.447 655.858 -43.9633 -157.073 -29.2361 -84.2072 PRESSAVG: 41720000 -21.6656 13.1373 1.54016 13.1373 25.5018 -37.8347 1.54016 -37.8347 7.39061 GPRESSAVG: 41720000 -22.1435 12.8298 -0.264171 13.2106 26.1661 -36.3476 3.03946 -37.4699 7.90296 TIMING: 41720000 CPU: 6807.62, 0.00858956/step Wall: 6807.62, 0.00858956/step, 19.756 hours remaining, 3808.742188 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: 41720000 1907.3909 10564.6876 6858.2560 70.9515 -68086.5146 -472.5645 0.0000 0.0000 21816.9035 -27340.8896 308.3057 -49157.7931 -27182.2589 310.1948 115.9615 150.3459 310335.6766 3.7423 3.9752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41720000 WRITING COORDINATES TO DCD FILE AT STEP 41720000 WRITING COORDINATES TO RESTART FILE AT STEP 41720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6812.44 LDB: ============== END OF LOAD BALANCING =============== 6812.44 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6812.44 LDB: ============= START OF LOAD BALANCING ============== 6812.78 LDB: Largest compute 754 load 0.037760 is 12.7% of average load 0.297486 LDB: Average compute 0.010199 is 3.4% of average load 0.297486 LDB: TIME 6812.78 LOAD: AVG 0.297486 MAX 0.319145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6812.78 LOAD: AVG 0.297486 MAX 0.319145 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6812.79 LOAD: AVG 0.297486 MAX 0.31365 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6812.79 LDB: =============== DONE WITH MIGRATION ================ 6812.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41720500 15.7415 150.677 -13.6455 150.677 -76.0378 -165.823 -13.6455 -165.823 -47.5976 GPRESSURE: 41720500 -61.5381 250.668 52.8691 -23.2272 -21.3837 -134.981 44.7123 -70.3695 72.1617 PRESSAVG: 41720500 -3.12498 -11.0304 -2.32192 -11.0304 -39.0618 35.7719 -2.32192 35.7719 -25.7688 GPRESSAVG: 41720500 -5.49438 -10.2202 -3.07131 -12.9335 -37.7424 37.4986 -0.392516 34.8006 -27.2516 TIMING: 41720500 CPU: 6811.93, 0.00861958/step Wall: 6811.93, 0.00861958/step, 19.8238 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41720500 1893.1993 10341.8807 6830.9175 90.9999 -67815.8412 -757.7228 0.0000 0.0000 22039.8650 -27376.7017 311.4565 -49416.5667 -27201.5970 309.6776 -35.9646 -3.5867 311029.2938 -22.6519 -23.4961 PRESSURE: 41721000 -195.85 179.998 -27.5617 179.998 -485.074 -307.99 -27.5617 -307.99 319.249 GPRESSURE: 41721000 -220.521 323.446 -40.0574 157.98 -361.045 -356.71 -117.114 -309.849 281.09 PRESSAVG: 41721000 -68.5066 -8.62665 -40.1615 -8.62665 69.5711 4.20529 -40.1615 4.20529 60.1763 GPRESSAVG: 41721000 -68.9329 -9.13908 -38.7011 -9.38544 70.2417 2.47064 -40.6543 3.0946 58.6157 TIMING: 41721000 CPU: 6816.2, 0.00853348/step Wall: 6816.2, 0.00853348/step, 19.6246 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41721000 1894.3733 10335.6137 6900.5492 85.2817 -68131.9527 -371.8506 0.0000 0.0000 21804.9129 -27483.0724 308.1362 -49287.9854 -27317.9766 309.8613 -120.5583 -100.1585 310502.9215 20.4136 19.9748 PRESSURE: 41721500 230.627 -14.9189 -101.962 -14.9189 -137.981 -98.5984 -101.962 -98.5984 -65.83 GPRESSURE: 41721500 170.663 19.1251 73.0555 -20.2825 -80.4686 -224.239 -102.148 -108.763 -44.8299 PRESSAVG: 41721500 -8.83944 -51.1964 14.0191 -51.1964 3.24451 -18.0354 14.0191 -18.0354 43.9993 GPRESSAVG: 41721500 -9.7558 -51.17 14.8594 -48.9529 5.20993 -16.9113 12.0555 -17.8482 44.105 TIMING: 41721500 CPU: 6820.51, 0.00861842/step Wall: 6820.51, 0.00861842/step, 19.8188 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41721500 1936.8070 10366.4273 6923.8451 88.9687 -67780.6408 -611.2201 0.0000 0.0000 21701.6959 -27374.1169 306.6776 -49075.8128 -27214.3545 309.0112 8.9389 15.1213 311249.1868 12.8014 13.1864 LDB: ============= START OF LOAD BALANCING ============== 6826.19 LDB: ============== END OF LOAD BALANCING =============== 6826.19 LDB: =============== DONE WITH MIGRATION ================ 6826.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6826.53 LDB: Largest compute 952 load 0.039623 is 13.4% of average load 0.295212 LDB: Average compute 0.010179 is 3.4% of average load 0.295212 LDB: TIME 6826.53 LOAD: AVG 0.295212 MAX 0.325514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6826.54 LOAD: AVG 0.295212 MAX 0.325514 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6826.54 LOAD: AVG 0.295212 MAX 0.311084 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6826.54 LDB: =============== DONE WITH MIGRATION ================ 6826.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41722000 -46.2148 -12.4911 292.183 -12.4911 425.437 -530.656 292.183 -530.656 -128.058 GPRESSURE: 41722000 155.019 -130.183 168.719 -135.628 395.167 -593.606 393.97 -440.476 -210.902 PRESSAVG: 41722000 -32.4039 17.4311 18.2094 17.4311 14.8047 -27.4659 18.2094 -27.4659 5.72937 GPRESSAVG: 41722000 -30.9694 15.7436 17.2718 16.7717 14.373 -29.0562 19.4731 -26.2108 6.4603 TIMING: 41722000 CPU: 6824.81, 0.0086128/step Wall: 6824.81, 0.0086128/step, 19.8047 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41722000 1835.9792 10334.5455 6896.1404 81.6478 -67680.1875 -531.9878 0.0000 0.0000 21981.5606 -27082.3017 310.6325 -49063.8623 -26907.1614 310.5057 83.7214 113.0947 311836.5350 -3.9566 -3.3787 PRESSURE: 41722500 555.504 139.768 122.382 139.768 387.314 -1.55699 122.382 -1.55699 -5.8327 GPRESSURE: 41722500 593.91 84.2573 149.967 136.792 328.514 -9.07425 26.7712 -83.8714 115.835 PRESSAVG: 41722500 -41.4071 54.7199 3.7897 54.7199 17.3937 -60.8764 3.7897 -60.8764 11.1317 GPRESSAVG: 41722500 -40.1357 55.1215 4.12222 53.5415 18.7207 -59.813 2.06035 -63.4402 12.2245 TIMING: 41722500 CPU: 6829.05, 0.00846789/step Wall: 6829.05, 0.00846788/step, 19.4703 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41722500 1831.4595 10348.2837 6862.6388 78.5250 -67723.8885 -401.6587 0.0000 0.0000 22352.7393 -26651.9009 315.8778 -49004.6403 -26478.9398 312.0815 312.3284 346.0865 311783.8623 -4.2939 -3.0635 PRESSURE: 41723000 -425.052 -301.843 47.4559 -301.843 -380.085 147.594 47.4559 147.594 -20.4237 GPRESSURE: 41723000 -532.146 -440.507 71.7043 -240.103 -329.683 179.915 69.5228 92.9617 -66.1267 PRESSAVG: 41723000 4.20622 14.0902 3.06747 14.0902 7.40456 48.0778 3.06747 48.0778 -25.6141 GPRESSAVG: 41723000 3.95054 14.3946 1.80829 14.2176 6.80551 49.9864 4.86022 51.1412 -25.8739 TIMING: 41723000 CPU: 6833.33, 0.00855422/step Wall: 6833.33, 0.00855422/step, 19.6676 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41723000 1873.2279 10403.0064 6909.9319 82.9989 -67936.0678 -511.5886 0.0000 0.0000 22187.4369 -26991.0546 313.5419 -49178.4914 -26807.5481 311.8733 -275.1869 -309.3184 311418.4801 -4.6678 -5.0393 PRESSURE: 41723500 -90.7095 311.661 -130.089 311.661 -421.127 -101.568 -130.089 -101.568 120.056 GPRESSURE: 41723500 -111.683 262.449 -123.655 229.176 -197.741 -3.94358 -104.477 -150.643 -24.6205 PRESSAVG: 41723500 -49.6784 56.4202 -49.086 56.4202 3.74501 9.2937 -49.086 9.2937 -19.1258 GPRESSAVG: 41723500 -47.7952 55.1196 -49.4 55.2798 3.25901 7.4641 -48.4199 9.98743 -19.5074 TIMING: 41723500 CPU: 6837.57, 0.00849568/step Wall: 6837.57, 0.00849568/step, 19.5318 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41723500 1862.2329 10503.0180 6861.6346 86.1004 -67612.5961 -755.3158 0.0000 0.0000 22182.9408 -26871.9851 313.4783 -49054.9259 -26696.8230 310.9054 -130.5935 -111.3482 312147.1269 -21.6864 -21.3479 LDB: ============= START OF LOAD BALANCING ============== 6839.8 LDB: ============== END OF LOAD BALANCING =============== 6839.8 LDB: =============== DONE WITH MIGRATION ================ 6839.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6840.14 LDB: Largest compute 754 load 0.040899 is 13.8% of average load 0.296345 LDB: Average compute 0.010177 is 3.4% of average load 0.296345 LDB: TIME 6840.15 LOAD: AVG 0.296345 MAX 0.323339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6840.15 LOAD: AVG 0.296345 MAX 0.323339 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6840.15 LOAD: AVG 0.296345 MAX 0.312077 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6840.15 LDB: =============== DONE WITH MIGRATION ================ 6840.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41724000 366.86 -268.508 24.1846 -268.508 -406.776 376.038 24.1846 376.038 -152.178 GPRESSURE: 41724000 374.357 -351.598 109.597 -354.925 -494.869 367.322 -11.7729 117.26 17.5573 PRESSAVG: 41724000 5.62194 30.0288 -33.6965 30.0288 60.8481 -10.6891 -33.6965 -10.6891 -36.7202 GPRESSAVG: 41724000 3.83239 28.6097 -31.2761 33.2174 58.4262 -11.5128 -34.1961 -10.3037 -36.3269 TIMING: 41724000 CPU: 6841.82, 0.0084875/step Wall: 6841.82, 0.0084875/step, 19.5118 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41724000 1856.1733 10453.1674 6957.1890 77.7741 -67621.4245 -624.2606 0.0000 0.0000 22081.9210 -26819.4603 312.0508 -48901.3812 -26648.6730 312.8700 -64.0314 -34.3184 311406.0193 9.9166 8.6439 PRESSURE: 41724500 -363.017 -286.389 -146.931 -286.389 -166.276 -48.7322 -146.931 -48.7322 660.727 GPRESSURE: 41724500 -222.061 -425.222 -172.766 -415.752 -161.441 89.0064 -140.321 -98.3299 604.579 PRESSAVG: 41724500 24.1129 3.62755 -63.5204 3.62755 -40.2094 -34.694 -63.5204 -34.694 25.3573 GPRESSAVG: 41724500 24.817 3.66152 -63.1009 1.79009 -38.129 -33.9073 -62.9872 -35.6389 24.0298 TIMING: 41724500 CPU: 6846.12, 0.00860749/step Wall: 6846.12, 0.00860749/step, 19.7865 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41724500 1876.0019 10399.4929 6901.6968 78.3629 -67806.6536 -460.3360 0.0000 0.0000 22035.8295 -26975.6055 311.3994 -49011.4351 -26792.9732 311.5731 43.8113 73.6922 311561.3584 3.0869 3.5726 WRITING COORDINATES TO DCD FILE AT STEP 41725000 WRITING COORDINATES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41725000 -219.419 -73.8889 330.386 -73.8889 348.203 -270.715 330.386 -270.715 436.841 GPRESSURE: 41725000 -173.294 -139.777 210.996 71.9241 385.64 -319.79 154.982 -237.259 428.499 PRESSAVG: 41725000 66.3932 -24.5358 -19.2711 -24.5358 -25.1445 -9.1262 -19.2711 -9.1262 23.1846 GPRESSAVG: 41725000 67.1071 -25.102 -19.2596 -23.4257 -24.1411 -11.1668 -18.786 -8.0652 23.0206 TIMING: 41725000 CPU: 6850.43, 0.00862046/step Wall: 6850.43, 0.00862046/step, 19.8151 hours remaining, 3808.742188 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: 41725000 1854.6982 10342.9429 6880.9886 82.2624 -67792.2528 -536.1609 0.0000 0.0000 21886.2459 -27281.2757 309.2856 -49167.5216 -27108.0659 310.0602 188.5413 213.6151 310060.2935 21.4778 21.9955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41725000 LDB: ============= START OF LOAD BALANCING ============== 6853.53 LDB: ============== END OF LOAD BALANCING =============== 6853.53 LDB: =============== DONE WITH MIGRATION ================ 6853.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6853.88 LDB: Largest compute 2950 load 0.038375 is 12.6% of average load 0.305093 LDB: Average compute 0.010226 is 3.4% of average load 0.305093 LDB: TIME 6853.88 LOAD: AVG 0.305093 MAX 0.335896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6853.89 LOAD: AVG 0.305093 MAX 0.335896 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6853.89 LOAD: AVG 0.305093 MAX 0.321769 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6853.89 LDB: =============== DONE WITH MIGRATION ================ 6853.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41725500 -152.538 -6.44803 -79.3096 -6.44803 -493.953 55.7652 -79.3096 55.7652 -113.004 GPRESSURE: 41725500 -50.6165 -121.651 -95.8424 -60.1038 -438.481 -185.582 -145.598 -132.598 -265.535 PRESSAVG: 41725500 99.7949 3.25577 2.73535 3.25577 -67.9261 -1.52127 2.73535 -1.52127 2.33235 GPRESSAVG: 41725500 99.6733 3.43858 2.96941 2.50275 -66.9473 -0.412086 1.11383 -2.35202 3.1834 TIMING: 41725500 CPU: 6854.75, 0.00863205/step Wall: 6854.75, 0.00863205/step, 19.8405 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41725500 1891.5528 10448.0013 6811.0174 88.0333 -67842.2802 -624.1049 0.0000 0.0000 21777.3862 -27450.3941 307.7472 -49227.7803 -27282.9590 309.3598 -253.1648 -251.5441 310963.9825 11.4004 11.9698 PRESSURE: 41726000 -114.728 500.117 130.681 500.117 172.933 -195.093 130.681 -195.093 -365.814 GPRESSURE: 41726000 -284.96 474.463 69.8573 370.641 287.149 -112.953 46.5731 -309.45 -288.517 PRESSAVG: 41726000 105.943 -9.34319 -77.5262 -9.34319 0.19206 -32.4372 -77.5262 -32.4372 12.5708 GPRESSAVG: 41726000 102.873 -8.55724 -76.1478 -10.6485 -1.19647 -34.3089 -75.9841 -32.5121 12.1983 TIMING: 41726000 CPU: 6859.08, 0.00865869/step Wall: 6859.08, 0.00865869/step, 19.9005 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41726000 1857.2278 10327.9191 6908.3006 88.4494 -67742.0491 -675.1197 0.0000 0.0000 21910.4563 -27324.8157 309.6277 -49235.2719 -27149.5548 308.9160 -102.5363 -95.4427 310300.3071 39.5685 37.9583 PRESSURE: 41726500 -323.47 -198.875 97.3657 -198.875 -220.868 -88.5213 97.3657 -88.5213 177.865 GPRESSURE: 41726500 -197.101 -231.928 86.0505 -89.0274 -174.638 -143.217 265.737 48.0318 77.4287 PRESSAVG: 41726500 4.89792 -6.02783 -31.9997 -6.02783 7.65144 -10.3181 -31.9997 -10.3181 28.2074 GPRESSAVG: 41726500 4.70541 -6.28282 -32.2932 -7.16904 5.9642 -9.03661 -31.3785 -10.7108 29.0267 TIMING: 41726500 CPU: 6863.38, 0.00861345/step Wall: 6863.38, 0.00861345/step, 19.7954 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41726500 1914.8377 10367.0589 6852.7992 90.7272 -67581.1457 -735.3795 0.0000 0.0000 21867.2784 -27223.8238 309.0176 -49091.1023 -27046.9931 310.8472 -122.1575 -98.1034 309519.4202 13.5856 13.2321 LDB: ============= START OF LOAD BALANCING ============== 6867.32 LDB: ============== END OF LOAD BALANCING =============== 6867.32 LDB: =============== DONE WITH MIGRATION ================ 6867.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6867.68 LDB: Largest compute 138 load 0.039551 is 13.0% of average load 0.305142 LDB: Average compute 0.010265 is 3.4% of average load 0.305142 LDB: TIME 6867.68 LOAD: AVG 0.305142 MAX 0.339682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6867.68 LOAD: AVG 0.305142 MAX 0.339682 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6867.68 LOAD: AVG 0.305142 MAX 0.321845 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6867.69 LDB: =============== DONE WITH MIGRATION ================ 6867.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41727000 605.189 -8.46995 240.922 -8.46995 -133.979 -176.028 240.922 -176.028 490.136 GPRESSURE: 41727000 497.072 125.621 259.245 27.2799 35.7762 -218.061 226.348 -227.937 398.832 PRESSAVG: 41727000 22.4152 41.3335 -13.3034 41.3335 -2.42771 -18.8221 -13.3034 -18.8221 19.2207 GPRESSAVG: 41727000 22.9179 41.5033 -14.0508 42.3454 -2.82858 -19.5316 -13.1656 -17.9115 17.3308 TIMING: 41727000 CPU: 6867.68, 0.00859349/step Wall: 6867.68, 0.0085935/step, 19.7483 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41727000 1812.2549 10354.6411 6909.4778 91.0073 -67613.1216 -801.9798 0.0000 0.0000 21840.0533 -27407.6670 308.6328 -49247.7203 -27238.9382 310.9833 320.4485 310.5601 310430.2857 13.0694 12.4734 PRESSURE: 41727500 -466.058 62.8827 -912.334 62.8827 -171.77 -127.86 -912.334 -127.86 416.429 GPRESSURE: 41727500 -421.373 102.13 -648.283 24.2447 -129.562 -181.279 -917.771 52.9362 381.336 PRESSAVG: 41727500 23.8155 26.3023 -43.1119 26.3023 7.24212 31.8701 -43.1119 31.8701 0.419558 GPRESSAVG: 41727500 23.2409 27.8886 -42.2071 28.0938 6.00228 34.0015 -41.573 33.062 1.6668 TIMING: 41727500 CPU: 6872.04, 0.00871921/step Wall: 6872.04, 0.00871921/step, 20.036 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41727500 1853.4011 10383.7189 6878.0056 92.8241 -67813.7896 -556.6188 0.0000 0.0000 21955.5247 -27206.9340 310.2646 -49162.4587 -27035.1470 309.8323 -73.7997 -56.5329 310485.7115 10.4924 10.3033 PRESSURE: 41728000 -246.658 268.644 -244.907 268.644 -96.7179 105.567 -244.907 105.567 -365.438 GPRESSURE: 41728000 -245.162 183.489 -191.348 263.149 80.0718 265.369 1.43133 70.5448 -455.19 PRESSAVG: 41728000 -22.0459 36.694 -33.8326 36.694 49.4187 -6.62645 -33.8326 -6.62645 -4.10339 GPRESSAVG: 41728000 -22.154 33.7999 -33.5533 39.1204 47.6472 -5.22265 -33.4805 -6.76461 -3.8827 TIMING: 41728000 CPU: 6876.36, 0.00863701/step Wall: 6876.36, 0.008637/step, 19.8459 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41728000 1903.7346 10363.7776 6882.0100 78.6420 -67614.0780 -512.4960 0.0000 0.0000 21799.8600 -27098.5497 308.0648 -48898.4098 -26927.9284 310.0486 -236.2715 -206.7599 311584.6996 7.7565 7.2035 LDB: ============= START OF LOAD BALANCING ============== 6881.17 LDB: ============== END OF LOAD BALANCING =============== 6881.18 LDB: =============== DONE WITH MIGRATION ================ 6881.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6881.52 LDB: Largest compute 127 load 0.037995 is 12.7% of average load 0.298535 LDB: Average compute 0.010190 is 3.4% of average load 0.298535 LDB: TIME 6881.52 LOAD: AVG 0.298535 MAX 0.32662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6881.53 LOAD: AVG 0.298535 MAX 0.32662 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6881.53 LOAD: AVG 0.298535 MAX 0.31448 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6881.53 LDB: =============== DONE WITH MIGRATION ================ 6881.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41728500 666.604 202.191 -494.891 202.191 -270.774 -129.128 -494.891 -129.128 -484.597 GPRESSURE: 41728500 496.171 278.125 -532.59 364.386 -260.293 -142.789 -401.784 -202.104 -311.164 PRESSAVG: 41728500 22.3095 19.2494 -28.632 19.2494 -62.5009 28.367 -28.632 28.367 15.3818 GPRESSAVG: 41728500 21.2734 21.4549 -29.4728 17.6152 -61.2293 27.2971 -28.4247 27.0778 14.2689 TIMING: 41728500 CPU: 6880.68, 0.00863304/step Wall: 6880.68, 0.00863304/step, 19.8356 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41728500 1908.6117 10412.7392 6859.9901 84.4682 -67894.1375 -536.0186 0.0000 0.0000 22031.0705 -27133.2764 311.3322 -49164.3469 -26960.5877 309.9691 -29.5888 -25.0957 310630.2520 -8.2699 -8.5623 PRESSURE: 41729000 -280.646 -16.2641 -77.5689 -16.2641 -301.539 499.49 -77.5689 499.49 -82.2729 GPRESSURE: 41729000 -189.718 -104.513 -169.887 90.9821 -101.939 408.251 116.606 451.012 -282.928 PRESSAVG: 41729000 -32.7922 69.5478 -5.31544 69.5478 36.5929 146.628 -5.31544 146.628 2.33037 GPRESSAVG: 41729000 -32.119 69.7331 -3.97691 69.2042 37.2059 148.176 -6.9543 148.477 1.41415 TIMING: 41729000 CPU: 6884.94, 0.00852541/step Wall: 6884.94, 0.00852541/step, 19.5871 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41729000 1885.3075 10256.7865 6836.7739 92.6962 -67572.6011 -564.0010 0.0000 0.0000 22092.5441 -26972.4939 312.2009 -49065.0380 -26792.1321 310.9890 -221.4860 -191.5288 312660.3095 2.0437 2.1670 PRESSURE: 41729500 154.108 -11.245 402.28 -11.245 7.91014 -120.06 402.28 -120.06 85.1932 GPRESSURE: 41729500 292.001 -95.4077 385.459 44.1243 -24.8064 -428.426 375.661 53.5188 31.5878 PRESSAVG: 41729500 43.4914 17.0632 -76.8131 17.0632 -29.9405 -43.1898 -76.8131 -43.1898 -26.7008 GPRESSAVG: 41729500 45.3922 16.5489 -79.2726 16.5341 -31.5489 -43.9497 -76.3036 -43.9694 -26.123 TIMING: 41729500 CPU: 6889.19, 0.00850958/step Wall: 6889.19, 0.00850958/step, 19.5496 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41729500 1885.6940 10342.8775 6833.4728 70.1053 -67571.2124 -736.2700 0.0000 0.0000 22173.9850 -27001.3478 313.3518 -49175.3328 -26826.0937 312.3391 82.4038 99.5943 311531.8341 -4.3833 -4.0932 LDB: ============= START OF LOAD BALANCING ============== 6894.85 LDB: ============== END OF LOAD BALANCING =============== 6894.85 LDB: =============== DONE WITH MIGRATION ================ 6894.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6895.19 LDB: Largest compute 952 load 0.037129 is 12.5% of average load 0.296308 LDB: Average compute 0.010187 is 3.4% of average load 0.296308 LDB: TIME 6895.19 LOAD: AVG 0.296308 MAX 0.320831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6895.19 LOAD: AVG 0.296308 MAX 0.320831 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6895.2 LOAD: AVG 0.296308 MAX 0.312434 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6895.2 LDB: =============== DONE WITH MIGRATION ================ 6895.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41730000 WRITING COORDINATES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41730000 -211.294 230.994 -273.785 230.994 -464.089 -8.34534 -273.785 -8.34534 -110.612 GPRESSURE: 41730000 -256.031 248.762 -305.104 138.814 -334.261 -62.9479 -196.695 107.976 -165.182 PRESSAVG: 41730000 -15.2134 70.3383 -30.6814 70.3383 24.5108 43.2451 -30.6814 43.2451 24.9861 GPRESSAVG: 41730000 -17.1408 70.2115 -28.4884 71.243 25.0305 41.7118 -32.2047 43.1046 25.5886 TIMING: 41730000 CPU: 6893.49, 0.00860117/step Wall: 6893.49, 0.00860117/step, 19.7588 hours remaining, 3808.742188 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: 41730000 1898.5397 10429.8985 6831.6242 91.9089 -67742.5932 -604.8641 0.0000 0.0000 21925.9488 -27169.5372 309.8467 -49095.4860 -26998.6104 310.9830 -261.9984 -251.8249 310746.0611 11.4279 11.1594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41730000 PRESSURE: 41730500 -32.892 -241.092 -142.727 -241.092 297.947 -13.5563 -142.727 -13.5563 -442.645 GPRESSURE: 41730500 17.4351 -170.329 -250.04 -281.639 420.009 10.2287 -169.589 -200.28 -543.359 PRESSAVG: 41730500 12.1286 31.9517 -71.3998 31.9517 -14.5995 50.9457 -71.3998 50.9457 -7.16322 GPRESSAVG: 41730500 12.7467 30.7756 -73.2795 34.6822 -15.0772 52.8783 -72.4965 49.8238 -6.97872 TIMING: 41730500 CPU: 6897.75, 0.00851984/step Wall: 6897.75, 0.00851984/step, 19.5708 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41730500 1843.4383 10365.6102 6879.7976 76.0850 -67633.6876 -701.5159 0.0000 0.0000 21974.4035 -27195.8688 310.5314 -49170.2724 -27020.5512 309.6598 -59.1965 -35.3048 311166.8735 -3.2114 -3.1031 PRESSURE: 41731000 -391.842 -133.049 -621.112 -133.049 48.063 751.663 -621.112 751.663 200.111 GPRESSURE: 41731000 -356.16 -106.483 -566.958 -196.888 221.089 724.118 -524.075 465.47 -19.6144 PRESSAVG: 41731000 21.1289 -0.786724 -85.0631 -0.786724 -31.8512 7.53859 -85.0631 7.53859 -8.58404 GPRESSAVG: 41731000 20.8681 0.0811225 -84.3962 1.42344 -32.3187 5.99757 -83.8056 7.57789 -8.68822 TIMING: 41731000 CPU: 6902.04, 0.00858212/step Wall: 6902.04, 0.00858212/step, 19.7127 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41731000 1852.0198 10294.9311 6858.2368 77.3061 -67779.9909 -624.8999 0.0000 0.0000 21836.4329 -27485.9641 308.5817 -49322.3969 -27315.3242 309.6941 -47.8894 -51.5617 310994.6384 -6.4354 -6.7130 PRESSURE: 41731500 132.324 -79.0492 -7.75914 -79.0492 289.721 -158.558 -7.75914 -158.558 -462.521 GPRESSURE: 41731500 48.0597 -179.976 56.5157 1.00931 289.2 -84.9405 22.0793 -135.227 -360.308 PRESSAVG: 41731500 -37.7499 91.7631 -28.5398 91.7631 8.76264 -14.6144 -28.5398 -14.6144 35.2135 GPRESSAVG: 41731500 -37.7986 90.6085 -27.4877 91.6252 8.54266 -16.2261 -28.3119 -13.7677 33.6509 TIMING: 41731500 CPU: 6906.3, 0.00851606/step Wall: 6906.3, 0.00851606/step, 19.5597 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41731500 1955.9667 10281.5142 6911.0512 84.5365 -67928.2929 -506.7928 0.0000 0.0000 21947.6809 -27254.3363 310.1538 -49202.0172 -27086.8996 309.3935 -13.4921 -7.6828 310633.3853 2.0754 1.4650 LDB: ============= START OF LOAD BALANCING ============== 6908.54 LDB: ============== END OF LOAD BALANCING =============== 6908.54 LDB: =============== DONE WITH MIGRATION ================ 6908.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6908.89 LDB: Largest compute 952 load 0.041050 is 13.6% of average load 0.301844 LDB: Average compute 0.010203 is 3.4% of average load 0.301844 LDB: TIME 6908.89 LOAD: AVG 0.301844 MAX 0.334449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6908.89 LOAD: AVG 0.301844 MAX 0.334449 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6908.9 LOAD: AVG 0.301844 MAX 0.318217 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6908.9 LDB: =============== DONE WITH MIGRATION ================ 6908.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41732000 189.631 -162.953 -122.512 -162.953 -104.282 -577.827 -122.512 -577.827 -52.3368 GPRESSURE: 41732000 245.124 -47.9452 -269.958 -100.305 82.9712 -572.303 -172.801 -480.471 -283.791 PRESSAVG: 41732000 20.0834 88.8182 -48.822 88.8182 50.529 2.5718 -48.822 2.5718 6.28074 GPRESSAVG: 41732000 20.0589 87.9953 -49.7905 88.8402 50.1672 1.1456 -48.4643 3.08406 3.93516 TIMING: 41732000 CPU: 6910.58, 0.00855516/step Wall: 6910.58, 0.00855516/step, 19.6484 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41732000 1862.7361 10311.1911 6932.9941 74.0121 -67645.2048 -628.3882 0.0000 0.0000 22017.1471 -27075.5125 311.1354 -49092.6597 -26916.8660 310.9789 11.0042 14.7678 311501.9544 25.6310 24.7204 PRESSURE: 41732500 122.407 193.129 290.435 193.129 -99.6452 -204.177 290.435 -204.177 -342.884 GPRESSURE: 41732500 318.532 40.5399 184.911 175.255 -141.674 -60.6781 127.474 -175.013 -349.421 PRESSAVG: 41732500 -58.7727 5.31308 3.71319 5.31308 14.9703 13.9734 3.71319 13.9734 -13.4799 GPRESSAVG: 41732500 -58.2991 5.18379 3.23047 5.82549 14.9934 14.2178 2.75855 15.4034 -12.6894 TIMING: 41732500 CPU: 6914.84, 0.00851276/step Wall: 6914.84, 0.00851276/step, 19.5498 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41732500 1831.8507 10256.7606 6936.1475 87.4577 -67650.7856 -656.0736 0.0000 0.0000 21799.3171 -27395.3256 308.0572 -49194.6427 -27232.9395 309.7947 -106.7076 -57.5209 311145.6611 -19.0941 -18.6650 PRESSURE: 41733000 -192.81 -169.428 -5.87807 -169.428 -681.493 248.86 -5.87807 248.86 -31.7051 GPRESSURE: 41733000 -116.135 -326.538 -114.852 -125.22 -669.126 124.618 -0.909452 136.991 -7.2169 PRESSAVG: 41733000 -15.0839 14.7256 -5.3126 14.7256 1.29436 41.6853 -5.3126 41.6853 11.3601 GPRESSAVG: 41733000 -14.0993 11.7187 -5.25938 15.3841 2.76599 40.243 -6.31014 39.6952 10.2632 TIMING: 41733000 CPU: 6919.07, 0.00846118/step Wall: 6919.07, 0.00846118/step, 19.4302 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41733000 1856.3212 10467.6538 6850.7607 90.1538 -67512.6109 -896.3802 0.0000 0.0000 21867.7816 -27276.3200 309.0247 -49144.1016 -27110.9665 309.1067 -302.0027 -264.1594 311204.5195 -0.8098 -0.3567 LDB: ============= START OF LOAD BALANCING ============== 6922.16 LDB: ============== END OF LOAD BALANCING =============== 6922.16 LDB: =============== DONE WITH MIGRATION ================ 6922.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6922.5 LDB: Largest compute 3248 load 0.041608 is 14.0% of average load 0.297783 LDB: Average compute 0.010212 is 3.4% of average load 0.297783 LDB: TIME 6922.5 LOAD: AVG 0.297783 MAX 0.327331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6922.5 LOAD: AVG 0.297783 MAX 0.327331 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6922.5 LOAD: AVG 0.297783 MAX 0.314083 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6922.51 LDB: =============== DONE WITH MIGRATION ================ 6922.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41733500 403.489 57.3014 -233.588 57.3014 284.785 419.385 -233.588 419.385 76.7082 GPRESSURE: 41733500 251.235 -10.3668 -376.89 12.2203 378.27 381.463 16.2523 380.474 153.73 PRESSAVG: 41733500 -62.9068 -16.0725 -44.1542 -16.0725 52.9837 70.7965 -44.1542 70.7965 24.6909 GPRESSAVG: 41733500 -65.2676 -15.0599 -42.7562 -15.7868 53.6779 69.234 -42.9037 72.6931 25.7809 TIMING: 41733500 CPU: 6923.35, 0.00856293/step Wall: 6923.35, 0.00856293/step, 19.6626 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41733500 1874.1157 10343.4625 6909.4433 87.0836 -68041.8433 -478.1544 0.0000 0.0000 21955.7160 -27350.1764 310.2673 -49305.8925 -27180.7838 310.4767 254.9940 261.0782 309468.9519 4.9226 4.7304 PRESSURE: 41734000 32.9402 376.427 -377.03 376.427 -132.075 43.5198 -377.03 43.5198 221.233 GPRESSURE: 41734000 242.163 353.856 -275.268 299.353 -145.846 151.84 -310.918 137.509 115.262 PRESSAVG: 41734000 -27.9165 30.4435 -36.7442 30.4435 48.9804 -15.593 -36.7442 -15.593 24.321 GPRESSAVG: 41734000 -26.6239 30.0362 -36.5538 31.1886 46.3609 -16.7357 -37.0998 -14.963 24.007 TIMING: 41734000 CPU: 6927.62, 0.00853915/step Wall: 6927.62, 0.00853915/step, 19.6068 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41734000 1877.4329 10319.3703 6868.0789 80.5541 -67996.8309 -491.3775 0.0000 0.0000 22050.1987 -27292.5736 311.6025 -49342.7723 -27111.4435 309.4403 40.6994 70.5264 310116.0559 15.1283 14.5813 PRESSURE: 41734500 -859.296 -440.856 715.871 -440.856 -227.92 322.506 715.871 322.506 -134.415 GPRESSURE: 41734500 -828.189 -442.835 785.648 -195.119 -271.371 296.331 713.248 444.866 -148.791 PRESSAVG: 41734500 -15.1505 88.5321 75.4904 88.5321 -19.158 109.031 75.4904 109.031 28.0546 GPRESSAVG: 41734500 -15.8754 88.5507 75.4944 88.5136 -19.3793 109.319 75.3555 109.263 28.5776 TIMING: 41734500 CPU: 6931.91, 0.00858153/step Wall: 6931.91, 0.00858153/step, 19.703 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41734500 1863.0951 10291.2127 6865.5557 82.4934 -67796.0067 -580.7263 0.0000 0.0000 21883.1897 -27391.1864 309.2424 -49274.3761 -27217.4720 309.8006 -407.2104 -416.1172 310572.2132 -2.0846 -2.2257 LDB: ============= START OF LOAD BALANCING ============== 6935.86 LDB: ============== END OF LOAD BALANCING =============== 6935.86 LDB: =============== DONE WITH MIGRATION ================ 6935.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6936.21 LDB: Largest compute 2951 load 0.040081 is 13.4% of average load 0.298301 LDB: Average compute 0.010188 is 3.4% of average load 0.298301 LDB: TIME 6936.21 LOAD: AVG 0.298301 MAX 0.325599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6936.22 LOAD: AVG 0.298301 MAX 0.325599 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6936.22 LOAD: AVG 0.298301 MAX 0.314567 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6936.22 LDB: =============== DONE WITH MIGRATION ================ 6936.22 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41735000 WRITING COORDINATES TO RESTART FILE AT STEP 41735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41735000 -520.611 52.9616 21.2296 52.9616 -293.717 -215.554 21.2296 -215.554 80.6747 GPRESSURE: 41735000 -323.899 15.9808 119.427 -21.0182 -283.369 -82.6422 356.117 -186.301 -12.9204 PRESSAVG: 41735000 -48.8977 7.58929 7.11854 7.58929 17.9442 22.5599 7.11854 22.5599 -8.92994 GPRESSAVG: 41735000 -47.9327 7.64026 6.26164 7.89053 16.0721 24.0891 10.5763 21.5066 -8.44382 TIMING: 41735000 CPU: 6936.25, 0.00868044/step Wall: 6936.25, 0.00868044/step, 19.9288 hours remaining, 3808.742188 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: 41735000 1834.7923 10424.4127 6914.5424 81.5374 -67878.2319 -591.7650 0.0000 0.0000 21735.1611 -27479.5510 307.1505 -49214.7121 -27315.0101 309.0987 -244.5511 -206.7297 311356.2790 -13.2945 -13.4348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41735000 PRESSURE: 41735500 -641.935 -127.121 97.2786 -127.121 131.429 163.523 97.2786 163.523 -15.4651 GPRESSURE: 41735500 -558.3 -42.9218 1.25435 -73.0859 73.141 359.825 225.334 -190.226 20.7327 PRESSAVG: 41735500 -31.203 26.1069 -9.12038 26.1069 79.9283 58.2032 -9.12038 58.2032 15.7545 GPRESSAVG: 41735500 -33.0114 28.5904 -6.27674 26.8624 79.712 54.8292 -9.71164 59.6713 15.2229 TIMING: 41735500 CPU: 6940.53, 0.00856309/step Wall: 6940.53, 0.00856309/step, 19.6582 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41735500 1863.2906 10250.6431 6868.3528 72.9611 -67797.0576 -546.0359 0.0000 0.0000 21850.9259 -27436.9200 308.7865 -49287.8459 -27264.7126 309.3272 -175.3238 -154.8089 310991.4572 21.4932 20.6412 PRESSURE: 41736000 370.942 9.35868 334.657 9.35868 -226.898 -279.394 334.657 -279.394 1068.37 GPRESSURE: 41736000 541.897 119.437 400.233 -105.121 -228.278 -376.427 231.266 -258.156 900.068 PRESSAVG: 41736000 -1.32573 58.7114 16.5964 58.7114 21.5408 25.3977 16.5964 25.3977 25.6426 GPRESSAVG: 41736000 -1.27152 58.0064 18.1442 59.0207 21.5326 23.7791 14.8978 25.0203 26.5588 TIMING: 41736000 CPU: 6944.8, 0.00853536/step Wall: 6944.8, 0.00853536/step, 19.5934 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41736000 1830.2954 10199.0109 6914.7350 84.2179 -67686.6953 -615.4953 0.0000 0.0000 21895.1747 -27378.7568 309.4118 -49273.9315 -27202.6893 309.5691 404.1394 404.5625 309796.0810 15.2859 15.6066 LDB: ============= START OF LOAD BALANCING ============== 6949.59 LDB: ============== END OF LOAD BALANCING =============== 6949.59 LDB: =============== DONE WITH MIGRATION ================ 6949.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6949.94 LDB: Largest compute 138 load 0.041345 is 13.9% of average load 0.296599 LDB: Average compute 0.010225 is 3.4% of average load 0.296599 LDB: TIME 6949.94 LOAD: AVG 0.296599 MAX 0.323931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6949.94 LOAD: AVG 0.296599 MAX 0.323931 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6949.94 LOAD: AVG 0.296599 MAX 0.312613 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6949.95 LDB: =============== DONE WITH MIGRATION ================ 6949.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41736500 -14.9876 2.56692 323.199 2.56692 -500.236 -289.955 323.199 -289.955 209.699 GPRESSURE: 41736500 38.4901 158.172 338.968 21.3963 -551.616 -313.774 329.607 -63.3854 162.934 PRESSAVG: 41736500 25.4346 32.0585 28.8655 32.0585 45.4571 26.4635 28.8655 26.4635 -10.2726 GPRESSAVG: 41736500 25.1248 31.4049 28.4045 30.7408 46.651 27.2946 26.9875 23.9121 -10.7096 TIMING: 41736500 CPU: 6949.09, 0.00858846/step Wall: 6949.09, 0.00858846/step, 19.7141 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41736500 1915.5427 10221.4850 6880.5098 92.7527 -68066.0395 -479.8349 0.0000 0.0000 21834.1733 -27601.4111 308.5497 -49435.5844 -27423.5577 309.0484 -101.8417 -116.7305 310114.5131 20.2064 20.3554 PRESSURE: 41737000 -480.456 -207.921 37.277 -207.921 210.071 92.6189 37.277 92.6189 21.6726 GPRESSURE: 41737000 -262.582 -194.345 -36.3239 -155.97 300.115 154.001 -33.1077 245.449 -221.855 PRESSAVG: 41737000 28.5509 5.81504 47.1303 5.81504 -7.93318 34.0117 47.1303 34.0117 12.4563 GPRESSAVG: 41737000 28.4203 4.0157 49.3685 6.71291 -9.18428 33.1647 47.1725 32.604 13.7422 TIMING: 41737000 CPU: 6953.36, 0.00853935/step Wall: 6953.36, 0.00853935/step, 19.6002 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41737000 1767.5879 10369.9696 6889.1245 82.7932 -67970.7897 -597.6222 0.0000 0.0000 22154.1855 -27304.7512 313.0720 -49458.9367 -27119.2976 309.7647 -82.9042 -61.4406 311344.4656 11.0247 10.9928 PRESSURE: 41737500 396.567 -13.8201 -84.9078 -13.8201 377.669 163.549 -84.9078 163.549 118.129 GPRESSURE: 41737500 373.834 19.4293 -117.545 46.3474 388.553 269.779 5.74389 18.23 171.803 PRESSAVG: 41737500 -12.4345 -68.8082 14.4579 -68.8082 37.6296 49.3413 14.4579 49.3413 -33.4738 GPRESSAVG: 41737500 -12.6701 -68.1252 14.5511 -69.6074 36.639 50.2614 15.4949 46.8342 -32.2659 TIMING: 41737500 CPU: 6957.66, 0.00859903/step Wall: 6957.66, 0.00859903/step, 19.736 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41737500 1937.8439 10488.3006 6861.9046 82.7117 -67756.0830 -520.5405 0.0000 0.0000 22017.0936 -26888.7691 311.1347 -48905.8627 -26712.0188 310.9357 297.4550 311.3965 310511.4763 -2.7595 -2.7657 LDB: ============= START OF LOAD BALANCING ============== 6963.3 LDB: ============== END OF LOAD BALANCING =============== 6963.3 LDB: =============== DONE WITH MIGRATION ================ 6963.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6963.64 LDB: Largest compute 952 load 0.039737 is 13.4% of average load 0.296031 LDB: Average compute 0.010208 is 3.4% of average load 0.296031 LDB: TIME 6963.64 LOAD: AVG 0.296031 MAX 0.324889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6963.64 LOAD: AVG 0.296031 MAX 0.324889 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6963.65 LOAD: AVG 0.296031 MAX 0.312187 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6963.65 LDB: =============== DONE WITH MIGRATION ================ 6963.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41738000 -29.3705 -162.694 -327.535 -162.694 -654.773 -239.213 -327.535 -239.213 -674.914 GPRESSURE: 41738000 48.3009 105.725 -425.362 -200.817 -633.12 -279.477 -190.374 -81.9264 -614.431 PRESSAVG: 41738000 -88.3671 -45.2217 22.6713 -45.2217 75.7437 39.4253 22.6713 39.4253 7.73006 GPRESSAVG: 41738000 -89.2723 -45.4892 20.6436 -46.1855 78.3598 37.5327 22.358 38.7399 6.1113 TIMING: 41738000 CPU: 6961.92, 0.00852483/step Wall: 6961.92, 0.00852483/step, 19.5645 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41738000 1900.0625 10233.6944 6923.3375 84.8146 -67393.5999 -935.9510 0.0000 0.0000 22007.9044 -27179.7376 311.0048 -49187.6420 -27011.8285 311.2846 -453.0189 -399.7498 310672.3959 -1.6311 -1.6004 PRESSURE: 41738500 -488.423 158.504 -214.61 158.504 -496.221 91.6715 -214.61 91.6715 410.626 GPRESSURE: 41738500 -400.023 178.91 -90.6506 81.0974 -323.551 21.2521 -199.603 285.482 251.682 PRESSAVG: 41738500 -29.9247 -11.1278 42.08 -11.1278 33.6451 33.3825 42.08 33.3825 1.87451 GPRESSAVG: 41738500 -28.2936 -15.1823 42.6706 -9.24894 34.3291 34.6766 43.1374 32.3601 2.09452 TIMING: 41738500 CPU: 6966.16, 0.00848029/step Wall: 6966.16, 0.00848029/step, 19.4611 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41738500 1862.5888 10425.8569 6876.7478 87.4368 -67547.7460 -831.5252 0.0000 0.0000 22115.4511 -27011.1898 312.5246 -49126.6409 -26827.6542 311.3505 -191.3396 -157.2973 311183.4732 1.8650 2.7100 PRESSURE: 41739000 154.835 -6.27115 -56.2047 -6.27115 57.3786 -207.557 -56.2047 -207.557 -212.07 GPRESSURE: 41739000 112.278 -73.4706 -54.524 -58.2844 90.0217 -197.239 -189.006 -262.659 -153.773 PRESSAVG: 41739000 -17.6929 -22.7695 -35.6364 -22.7695 29.5597 52.8834 -35.6364 52.8834 2.9206 GPRESSAVG: 41739000 -17.2263 -21.1441 -36.0182 -21.5848 28.7421 51.7974 -36.0494 54.9738 2.5576 TIMING: 41739000 CPU: 6970.46, 0.00859061/step Wall: 6970.46, 0.00859061/step, 19.7131 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41739000 1853.8768 10379.7516 6858.6875 83.4402 -67638.0996 -782.9269 0.0000 0.0000 21926.7269 -27318.5435 309.8576 -49245.2705 -27145.8217 311.0660 0.0478 16.1757 311637.1094 4.9291 4.6911 PRESSURE: 41739500 -255.76 51.2823 -101.633 51.2823 -524.802 152.363 -101.633 152.363 -211.56 GPRESSURE: 41739500 -146.436 -69.0179 70.9743 78.0223 -522.571 68.1707 -154.52 215.78 -268.943 PRESSAVG: 41739500 41.036 61.77 53.1543 61.77 -34.2823 37.5182 53.1543 37.5182 -7.35925 GPRESSAVG: 41739500 40.4752 61.4746 54.0155 60.4643 -33.0117 36.7167 53.1775 36.3792 -5.89354 TIMING: 41739500 CPU: 6974.76, 0.00859643/step Wall: 6974.76, 0.00859643/step, 19.7252 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41739500 1892.8326 10380.3084 6821.9086 77.4973 -67768.8447 -817.7368 0.0000 0.0000 21811.2615 -27602.7730 308.2260 -49414.0346 -27435.5710 309.3960 -330.7077 -312.6501 309423.0866 -0.2019 0.5233 LDB: ============= START OF LOAD BALANCING ============== 6977 LDB: ============== END OF LOAD BALANCING =============== 6977 LDB: =============== DONE WITH MIGRATION ================ 6977 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6977.35 LDB: Largest compute 754 load 0.039165 is 13.0% of average load 0.300289 LDB: Average compute 0.010277 is 3.4% of average load 0.300289 LDB: TIME 6977.35 LOAD: AVG 0.300289 MAX 0.344191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6977.36 LOAD: AVG 0.300289 MAX 0.344191 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6977.36 LOAD: AVG 0.300289 MAX 0.316646 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6977.36 LDB: =============== DONE WITH MIGRATION ================ 6977.36 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41740000 WRITING COORDINATES TO RESTART FILE AT STEP 41740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41740000 593.953 28.851 387.429 28.851 -36.6013 -161.229 387.429 -161.229 91.0042 GPRESSURE: 41740000 574.515 -151.712 203.77 133.076 -24.4308 -197.497 450.429 -170.517 127.811 PRESSAVG: 41740000 -30.1208 65.0182 10.7899 65.0182 -17.5681 8.62768 10.7899 8.62768 15.5546 GPRESSAVG: 41740000 -30.6933 65.4112 11.9666 65.908 -18.4449 8.70347 11.0003 9.5806 15.1285 TIMING: 41740000 CPU: 6979.07, 0.00863152/step Wall: 6979.07, 0.00863152/step, 19.8045 hours remaining, 3808.742188 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: 41740000 1816.8217 10484.2552 6833.2713 78.6092 -67847.3799 -678.2415 0.0000 0.0000 21899.3619 -27413.3021 309.4709 -49312.6639 -27245.3135 308.3205 216.1186 225.9651 311606.6067 -10.7114 -11.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41740000 PRESSURE: 41740500 -15.1956 -182.67 63.6439 -182.67 -362.223 -53.3437 63.6439 -53.3437 56.7024 GPRESSURE: 41740500 120.933 14.3319 -19.9023 -130.606 -464.008 -67.5445 -67.5453 -135.785 -15.9217 PRESSAVG: 41740500 19.926 34.7696 20.2508 34.7696 11.0608 -31.9855 20.2508 -31.9855 20.8484 GPRESSAVG: 41740500 20.2952 34.9348 19.1393 35.1921 11.4944 -34.6516 19.4546 -30.4199 18.7479 TIMING: 41740500 CPU: 6983.36, 0.00858286/step Wall: 6983.36, 0.00858286/step, 19.6917 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41740500 1851.7527 10497.2969 6847.7858 90.2625 -67609.3959 -767.3450 0.0000 0.0000 21938.7039 -27150.9391 310.0269 -49089.6430 -26981.6691 310.3732 -106.9056 -119.6657 310299.6789 17.2784 16.8458 PRESSURE: 41741000 205.391 -9.65485 13.851 -9.65485 271.906 325.065 13.851 325.065 -470.807 GPRESSURE: 41741000 134.705 108.059 38.5151 -37.1411 249.416 238.664 14.1536 351.948 -327.883 PRESSAVG: 41741000 12.9274 47.7709 10.7827 47.7709 -23.2554 96.5425 10.7827 96.5425 5.29001 GPRESSAVG: 41741000 12.751 47.1985 8.57642 47.2361 -23.669 96.8252 12.6316 96.1271 6.62014 TIMING: 41741000 CPU: 6987.65, 0.0085735/step Wall: 6987.65, 0.0085735/step, 19.669 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41741000 1928.8406 10453.5228 6895.8199 84.2766 -67949.9990 -441.5983 0.0000 0.0000 21982.6803 -27046.4570 310.6484 -49029.1373 -26880.5706 310.9848 2.1633 18.7459 311111.6403 -1.6793 -1.4326 LDB: ============= START OF LOAD BALANCING ============== 6990.76 LDB: ============== END OF LOAD BALANCING =============== 6990.76 LDB: =============== DONE WITH MIGRATION ================ 6990.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6991.1 LDB: Largest compute 754 load 0.039788 is 13.4% of average load 0.297014 LDB: Average compute 0.010205 is 3.4% of average load 0.297014 LDB: TIME 6991.11 LOAD: AVG 0.297014 MAX 0.324084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 6991.11 LOAD: AVG 0.297014 MAX 0.324084 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 6991.11 LOAD: AVG 0.297014 MAX 0.313156 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 6991.12 LDB: =============== DONE WITH MIGRATION ================ 6991.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41741500 230.751 -441.72 176.654 -441.72 -194.691 -100.697 176.654 -100.697 77.3456 GPRESSURE: 41741500 220.098 -324.444 189.426 -210.908 -41.0732 -136.186 321.859 -131.513 30.8578 PRESSAVG: 41741500 53.0603 31.0324 -12.228 31.0324 -56.156 1.73217 -12.228 1.73217 -24.4545 GPRESSAVG: 41741500 53.1357 33.7295 -13.8446 31.1217 -54.4578 -0.28773 -12.5297 3.88825 -24.6056 TIMING: 41741500 CPU: 6991.91, 0.00851511/step Wall: 6991.91, 0.0085151/step, 19.5339 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41741500 1871.1923 10350.7478 6856.0457 82.6189 -67419.6154 -701.4363 0.0000 0.0000 21713.8177 -27246.6293 306.8489 -48960.4470 -27070.6067 310.1804 37.8020 69.9609 311515.2653 -9.1834 -8.6425 PRESSURE: 41742000 -230.322 -58.8477 196.139 -58.8477 -275.187 119.302 196.139 119.302 21.0076 GPRESSURE: 41742000 -311.082 -109.268 222.459 -134.975 -207.783 48.5192 308.231 -39.8308 73.3757 PRESSAVG: 41742000 36.0588 52.9275 55.7102 52.9275 -31.3046 -18.2323 55.7102 -18.2323 12.4254 GPRESSAVG: 41742000 36.4849 51.0758 54.5587 52.8746 -30.7435 -17.8267 57.5302 -18.5391 14.3666 TIMING: 41742000 CPU: 6996.18, 0.00854636/step Wall: 6996.18, 0.00854637/step, 19.6044 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41742000 1883.5633 10399.4625 6856.4835 84.7852 -67702.5658 -702.5796 0.0000 0.0000 22099.1540 -27081.6969 312.2943 -49180.8509 -26907.4956 311.8550 -161.5002 -148.4963 311382.5973 5.7266 6.7026 PRESSURE: 41742500 468.559 164.224 -379.644 164.224 165.305 -59.615 -379.644 -59.615 -342.552 GPRESSURE: 41742500 461.351 69.711 -247.486 220.168 -79.6631 -92.8192 -241.644 -67.8988 -61.463 PRESSAVG: 41742500 9.26495 2.46153 2.95864 2.46153 -11.755 -3.17652 2.95864 -3.17652 -9.65311 GPRESSAVG: 41742500 12.1264 -0.25479 3.9578 4.52702 -13.4499 -3.05586 1.84106 -4.57964 -9.21063 TIMING: 41742500 CPU: 7000.46, 0.00855042/step Wall: 7000.46, 0.00855042/step, 19.6125 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41742500 1875.0740 10437.3771 6809.7728 81.7874 -67597.1341 -672.5591 0.0000 0.0000 21963.5047 -27102.1771 310.3774 -49065.6818 -26934.5062 311.0440 97.1041 106.7417 311438.1365 -4.0477 -3.5114 LDB: ============= START OF LOAD BALANCING ============== 7004.39 LDB: ============== END OF LOAD BALANCING =============== 7004.4 LDB: =============== DONE WITH MIGRATION ================ 7004.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7004.75 LDB: Largest compute 952 load 0.038633 is 12.8% of average load 0.302509 LDB: Average compute 0.010222 is 3.4% of average load 0.302509 LDB: TIME 7004.75 LOAD: AVG 0.302509 MAX 0.331977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7004.76 LOAD: AVG 0.302509 MAX 0.331977 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7004.76 LOAD: AVG 0.302509 MAX 0.31886 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7004.76 LDB: =============== DONE WITH MIGRATION ================ 7004.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41743000 -96.8879 -159.511 120.67 -159.511 -148.187 4.90843 120.67 4.90843 -202.667 GPRESSURE: 41743000 -34.5143 -333.104 59.8202 -86.2628 -179.265 -30.4675 114.42 5.39188 -203.841 PRESSAVG: 41743000 -31.7707 27.5254 36.4897 27.5254 -14.0571 13.4784 36.4897 13.4784 5.74308 GPRESSAVG: 41743000 -32.5686 29.4563 34.9941 27.0698 -14.8243 12.8242 40.4976 16.4382 4.53394 TIMING: 41743000 CPU: 7004.71, 0.00850841/step Wall: 7004.71, 0.0085084/step, 19.515 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41743000 1877.4757 10409.8345 6900.5753 87.4744 -67592.6260 -576.1523 0.0000 0.0000 21934.7091 -26958.7092 309.9704 -48893.4183 -26795.3521 312.0317 -149.2472 -139.2070 312844.3469 -13.3616 -14.2863 PRESSURE: 41743500 -299.683 -268.959 233.985 -268.959 144.759 -84.0256 233.985 -84.0256 302.904 GPRESSURE: 41743500 -144.3 -121.636 343.847 -316.383 97.0891 -88.8122 63.7206 -47.496 235.638 PRESSAVG: 41743500 19.1981 22.9277 100.582 22.9277 10.2273 -6.53809 100.582 -6.53809 -1.80121 GPRESSAVG: 41743500 18.4134 25.5543 100.524 20.7908 10.486 -5.11999 99.8657 -7.18114 0.0935331 TIMING: 41743500 CPU: 7008.94, 0.00844976/step Wall: 7008.94, 0.00844976/step, 19.3793 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41743500 1879.8667 10375.8471 6893.4757 85.8255 -67668.2909 -645.3521 0.0000 0.0000 21952.7812 -27125.8466 310.2258 -49078.6279 -26954.2780 311.0949 49.3264 62.8092 312648.0960 9.2081 9.6643 PRESSURE: 41744000 83.8392 -41.3154 8.57604 -41.3154 -202.076 -144.46 8.57604 -144.46 411.142 GPRESSURE: 41744000 132.187 32.3527 -136.997 -172.016 -14.9415 -158.072 147.814 167.921 326.404 PRESSAVG: 41744000 30.7377 14.4703 37.6737 14.4703 -58.4731 -2.26491 37.6737 -2.26491 18.4959 GPRESSAVG: 41744000 32.571 12.1856 37.1141 14.2852 -56.4005 -3.5642 37.6057 -3.25007 18.455 TIMING: 41744000 CPU: 7013.18, 0.00848666/step Wall: 7013.18, 0.00848666/step, 19.4627 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41744000 1835.6115 10413.7503 6885.9343 82.3937 -67549.2301 -678.4159 0.0000 0.0000 22151.0856 -26858.8707 313.0282 -49009.9563 -26687.8960 310.8248 97.6349 147.8832 311445.3266 -3.0798 -1.7915 LDB: ============= START OF LOAD BALANCING ============== 7017.96 LDB: ============== END OF LOAD BALANCING =============== 7017.96 LDB: =============== DONE WITH MIGRATION ================ 7017.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7018.3 LDB: Largest compute 952 load 0.037897 is 12.8% of average load 0.296652 LDB: Average compute 0.010167 is 3.4% of average load 0.296652 LDB: TIME 7018.3 LOAD: AVG 0.296652 MAX 0.324074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7018.3 LOAD: AVG 0.296652 MAX 0.324074 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7018.31 LOAD: AVG 0.296652 MAX 0.312827 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7018.31 LDB: =============== DONE WITH MIGRATION ================ 7018.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41744500 -205.848 7.1725 127.587 7.1725 -254.86 -71.2111 127.587 -71.2111 -701.213 GPRESSURE: 41744500 -249.382 17.3792 5.68169 -85.355 -134.109 -190.326 -2.93089 -48.2502 -680.643 PRESSAVG: 41744500 -7.29124 45.256 20.4865 45.256 54.3397 -0.57832 20.4865 -0.57832 -3.868 GPRESSAVG: 41744500 -7.83573 44.9974 17.2376 44.783 53.3769 0.405387 20.319 0.598415 -2.35503 TIMING: 41744500 CPU: 7017.43, 0.00850863/step Wall: 7017.43, 0.00850864/step, 19.512 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41744500 1868.7915 10266.1794 6850.6022 91.3555 -67574.3560 -610.4557 0.0000 0.0000 21936.1716 -27171.7116 309.9911 -49107.8832 -27004.0536 311.9239 -387.3070 -354.7112 310931.5943 14.3935 14.3954 WRITING COORDINATES TO DCD FILE AT STEP 41745000 WRITING COORDINATES TO RESTART FILE AT STEP 41745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41745000 56.8827 90.7946 252.612 90.7946 -248.594 -38.6045 252.612 -38.6045 99.9125 GPRESSURE: 41745000 101.638 -69.2013 97.4898 176.846 -280.842 -167.202 178.552 -73.1659 133.411 PRESSAVG: 41745000 -6.60492 83.2571 6.00593 83.2571 67.0784 7.84808 6.00593 7.84808 -29.1372 GPRESSAVG: 41745000 -6.8758 83.4179 7.86209 83.385 69.0654 9.01887 6.32479 9.68249 -30.4846 TIMING: 41745000 CPU: 7021.72, 0.00857928/step Wall: 7021.72, 0.00857928/step, 19.6728 hours remaining, 3808.742188 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: 41745000 1872.9645 10372.1079 6833.8652 87.8618 -67619.8694 -692.0862 0.0000 0.0000 21896.8404 -27248.3158 309.4353 -49145.1562 -27071.8354 311.0816 -30.5997 -15.2644 310905.4255 10.4454 10.5684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41745000 PRESSURE: 41745500 -620.054 51.109 383.955 51.109 -558.602 12.3703 383.955 12.3703 218.315 GPRESSURE: 41745500 -714.307 -276.162 285.223 -78.0236 -630.88 0.699235 374.587 15.3446 312.134 PRESSAVG: 41745500 25.8468 26.1706 61.9038 26.1706 -27.5288 23.1356 61.9038 23.1356 15.0004 GPRESSAVG: 41745500 24.5571 25.3544 62.6132 26.2825 -27.8059 23.0945 63.9727 21.5616 16.1218 TIMING: 41745500 CPU: 7026, 0.00854539/step Wall: 7026, 0.00854539/step, 19.5939 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41745500 1891.7951 10413.3406 6801.9895 73.5005 -67353.2100 -895.4404 0.0000 0.0000 22190.1380 -26877.8868 313.5800 -49068.0247 -26708.5447 311.7121 -320.1138 -344.3512 312015.9117 4.4395 4.2910 LDB: ============= START OF LOAD BALANCING ============== 7031.66 LDB: ============== END OF LOAD BALANCING =============== 7031.66 LDB: =============== DONE WITH MIGRATION ================ 7031.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7032 LDB: Largest compute 144 load 0.040078 is 13.5% of average load 0.296143 LDB: Average compute 0.010193 is 3.4% of average load 0.296143 LDB: TIME 7032 LOAD: AVG 0.296143 MAX 0.325137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7032 LOAD: AVG 0.296143 MAX 0.325137 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7032.01 LOAD: AVG 0.296143 MAX 0.312014 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7032.01 LDB: =============== DONE WITH MIGRATION ================ 7032.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41746000 102.647 -23.7257 446.413 -23.7257 457.94 -85.9485 446.413 -85.9485 79.8966 GPRESSURE: 41746000 185.434 119.784 353.324 -39.0883 504.815 -58.7417 537.483 -29.9858 53.3011 PRESSAVG: 41746000 -5.06948 44.8138 61.6729 44.8138 14.4858 28.6659 61.6729 28.6659 37.4445 GPRESSAVG: 41746000 -5.77277 45.7119 61.1074 42.2444 14.7969 28.0813 60.9617 29.8989 39.141 TIMING: 41746000 CPU: 7030.29, 0.00857937/step Wall: 7030.29, 0.00857937/step, 19.6706 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41746000 1937.3461 10373.5204 6806.7545 82.1259 -67762.8095 -459.4889 0.0000 0.0000 21902.5038 -27120.0478 309.5153 -49022.5516 -26952.3171 311.5116 213.4946 247.8502 311431.0581 15.6203 16.0551 PRESSURE: 41746500 56.6129 150.184 -193.115 150.184 -138.122 -213.365 -193.115 -213.365 199.25 GPRESSURE: 41746500 18.5304 110.376 -265.175 -23.5992 -56.9685 -232.89 -144.772 -152.311 164.449 PRESSAVG: 41746500 -77.5318 -2.95668 -46.398 -2.95668 53.2048 -25.4138 -46.398 -25.4138 -2.1749 GPRESSAVG: 41746500 -76.5672 -4.88337 -46.6757 -3.69772 52.6983 -27.0251 -45.6119 -23.1145 -3.35666 TIMING: 41746500 CPU: 7034.53, 0.00848564/step Wall: 7034.53, 0.00848563/step, 19.4545 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41746500 1895.1410 10395.0264 6824.2524 94.0088 -67740.1961 -468.8767 0.0000 0.0000 21994.0197 -27006.6246 310.8086 -49000.6442 -26825.0106 311.3004 39.2468 42.0035 311594.3620 -8.8340 -9.0752 PRESSURE: 41747000 -702.353 209.149 -357.31 209.149 -572.904 77.9248 -357.31 77.9248 185.5 GPRESSURE: 41747000 -614.062 141.846 -329.592 287.317 -471.46 103.986 -289.695 75.6518 76.1941 PRESSAVG: 41747000 20.7309 -0.436606 -9.96083 -0.436606 33.1332 -70.1523 -9.96083 -70.1523 6.61009 GPRESSAVG: 41747000 21.1168 0.0306492 -11.2871 -1.21885 33.4846 -70.6967 -9.78127 -68.7794 5.22934 TIMING: 41747000 CPU: 7038.8, 0.00854676/step Wall: 7038.8, 0.00854676/step, 19.5934 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41747000 1898.3410 10327.9643 6798.2145 90.4614 -67565.6750 -620.1782 0.0000 0.0000 22022.2607 -27048.6113 311.2077 -49070.8720 -26870.5119 311.9177 -363.2522 -336.4424 311904.2462 20.1581 19.9436 PRESSURE: 41747500 124.396 -103.665 159.334 -103.665 81.871 -29.6535 159.334 -29.6535 -354.246 GPRESSURE: 41747500 -10.2 -22.7339 138.037 -296.093 87.6973 -16.485 315.832 -140.89 -242.545 PRESSAVG: 41747500 -50.4808 40.5552 33.5362 40.5552 41.6395 -20.7521 33.5362 -20.7521 -17.5597 GPRESSAVG: 41747500 -50.5923 39.99 32.9125 39.2545 42.6264 -19.3268 32.2438 -20.7612 -17.4175 TIMING: 41747500 CPU: 7043.02, 0.00844274/step Wall: 7043.02, 0.00844274/step, 19.3538 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41747500 1879.4951 10366.1860 6844.1968 85.9614 -67909.7735 -511.3318 0.0000 0.0000 22044.3484 -27200.9175 311.5198 -49245.2659 -27029.4977 311.7035 -49.3262 -55.0159 311269.3662 -8.8003 -8.4611 LDB: ============= START OF LOAD BALANCING ============== 7045.26 LDB: ============== END OF LOAD BALANCING =============== 7045.26 LDB: =============== DONE WITH MIGRATION ================ 7045.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7045.59 LDB: Largest compute 754 load 0.036533 is 12.4% of average load 0.295788 LDB: Average compute 0.010176 is 3.4% of average load 0.295788 LDB: TIME 7045.59 LOAD: AVG 0.295788 MAX 0.320147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7045.6 LOAD: AVG 0.295788 MAX 0.320147 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7045.6 LOAD: AVG 0.295788 MAX 0.311877 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7045.6 LDB: =============== DONE WITH MIGRATION ================ 7045.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41748000 294.248 -131.233 -14.4483 -131.233 -104.791 173.849 -14.4483 173.849 585.228 GPRESSURE: 41748000 174.838 -234.118 -133.9 -108.125 60.7595 -130.288 209.676 144.587 569.064 PRESSAVG: 41748000 50.5796 18.7183 -17.0691 18.7183 -46.5001 -40.6688 -17.0691 -40.6688 -5.28524 GPRESSAVG: 41748000 50.0936 18.1181 -17.7789 18.5637 -47.5434 -42.9938 -16.2557 -40.4024 -4.37607 TIMING: 41748000 CPU: 7047.33, 0.00862167/step Wall: 7047.33, 0.00862167/step, 19.7628 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41748000 1837.4818 10325.2705 6782.7611 81.2635 -67912.1893 -546.1405 0.0000 0.0000 22040.4081 -27391.1448 311.4641 -49431.5529 -27208.3559 310.4298 258.2280 268.2205 311867.2935 -0.4019 -0.6086 PRESSURE: 41748500 280.901 76.502 330.279 76.502 110.206 453.328 330.279 453.328 690.071 GPRESSURE: 41748500 467.616 144.042 296.203 -47.2681 89.6401 393.617 356.201 605.566 485.184 PRESSAVG: 41748500 26.4795 79.3593 68.2243 79.3593 -35.0151 22.9684 68.2243 22.9684 -35.4719 GPRESSAVG: 41748500 24.1429 78.262 68.8187 77.7263 -33.6838 22.3783 68.5799 24.6054 -36.6663 TIMING: 41748500 CPU: 7051.59, 0.00851284/step Wall: 7051.59, 0.00851285/step, 19.5122 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41748500 1872.8539 10344.6747 6863.6219 88.3844 -67779.6325 -555.1967 0.0000 0.0000 21801.6311 -27363.6633 308.0899 -49165.2944 -27198.0321 309.7132 360.3926 347.4802 311162.7648 -14.6692 -15.4024 PRESSURE: 41749000 444.533 -105.825 105.501 -105.825 436.886 -221.89 105.501 -221.89 2.39831 GPRESSURE: 41749000 514.393 -10.2986 -15.536 -43.8369 534.492 -6.88176 357.398 -345.499 -109.017 PRESSAVG: 41749000 -78.9229 36.7435 -16.9598 36.7435 27.5364 35.5054 -16.9598 35.5054 -1.36269 GPRESSAVG: 41749000 -77.8568 36.0935 -15.7031 36.8762 26.5418 35.3374 -16.483 36.8021 -1.0046 TIMING: 41749000 CPU: 7055.87, 0.00854916/step Wall: 7055.87, 0.00854916/step, 19.5942 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41749000 1851.5097 10282.0256 6805.9529 79.0553 -67782.6979 -403.0213 0.0000 0.0000 21900.4681 -27266.7076 309.4866 -49167.1757 -27081.2375 309.6381 294.6060 313.2892 312026.8903 -17.5831 -17.4399 LDB: ============= START OF LOAD BALANCING ============== 7058.97 LDB: ============== END OF LOAD BALANCING =============== 7058.97 LDB: =============== DONE WITH MIGRATION ================ 7058.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7059.32 LDB: Largest compute 952 load 0.040138 is 13.5% of average load 0.297103 LDB: Average compute 0.010180 is 3.4% of average load 0.297103 LDB: TIME 7059.32 LOAD: AVG 0.297103 MAX 0.333602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7059.32 LOAD: AVG 0.297103 MAX 0.333602 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7059.32 LOAD: AVG 0.297103 MAX 0.313376 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7059.32 LDB: =============== DONE WITH MIGRATION ================ 7059.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41749500 83.3631 241.404 -380.08 241.404 383.303 -55.2059 -380.08 -55.2059 274.673 GPRESSURE: 41749500 10.3003 275.325 -319.494 237.689 515.281 36.4391 -356.708 -217.056 312.223 PRESSAVG: 41749500 -13.4179 72.8256 18.4073 72.8256 36.1033 -29.0825 18.4073 -29.0825 19.2281 GPRESSAVG: 41749500 -15.1001 69.1857 18.616 74.3089 35.6135 -30.07 20.5073 -27.0523 19.4002 TIMING: 41749500 CPU: 7060.17, 0.00860548/step Wall: 7060.17, 0.00860548/step, 19.7221 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41749500 1836.4342 10374.2491 6786.2782 81.0747 -67817.6840 -447.5928 0.0000 0.0000 21812.7147 -27374.5260 308.2465 -49187.2406 -27205.4280 309.8060 247.1132 279.2684 309677.8356 13.9712 13.3045 WRITING COORDINATES TO DCD FILE AT STEP 41750000 WRITING COORDINATES TO RESTART FILE AT STEP 41750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41750000 183.427 199.539 -35.174 199.539 98.4289 43.6777 -35.174 43.6777 -181.607 GPRESSURE: 41750000 94.218 81.9869 -128.539 327.359 7.52408 54.3561 -201.204 91.3263 78.8456 PRESSAVG: 41750000 -3.20617 69.619 42.4873 69.619 -6.20937 0.00727857 42.4873 0.00727861 6.25236 GPRESSAVG: 41750000 -5.33795 70.4432 41.8029 69.9538 -6.61267 0.801116 42.2717 1.00667 8.51935 TIMING: 41750000 CPU: 7064.44, 0.00855291/step Wall: 7064.44, 0.00855291/step, 19.6004 hours remaining, 3808.742188 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: 41750000 1939.2865 10287.6309 6786.0062 93.0825 -67723.5061 -548.8161 0.0000 0.0000 21976.9545 -27189.3615 310.5674 -49166.3160 -27020.3080 310.2911 33.4163 60.1959 311168.8759 -1.0544 -1.1438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41750000 PRESSURE: 41750500 592.723 108.921 -182.758 108.921 245.101 206.647 -182.758 206.647 946.974 GPRESSURE: 41750500 588.497 -233.091 -345.576 166.75 354.385 149.639 -196.624 -63.1015 826.584 PRESSAVG: 41750500 9.75933 101.718 -13.2503 101.718 39.5546 13.1048 -13.2503 13.1048 6.04271 GPRESSAVG: 41750500 12.5762 101.013 -12.7038 100.623 37.8148 12.8176 -11.0884 11.1559 6.72618 TIMING: 41750500 CPU: 7068.65, 0.00840639/step Wall: 7068.65, 0.00840639/step, 19.2635 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41750500 1829.4756 10332.8298 6804.1993 66.9753 -67787.1183 -478.6101 0.0000 0.0000 21851.0203 -27381.2282 308.7878 -49232.2484 -27217.5301 309.6842 594.9325 589.8219 311521.8039 18.4522 19.0391 LDB: ============= START OF LOAD BALANCING ============== 7072.59 LDB: ============== END OF LOAD BALANCING =============== 7072.59 LDB: =============== DONE WITH MIGRATION ================ 7072.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7072.92 LDB: Largest compute 754 load 0.037063 is 12.5% of average load 0.296693 LDB: Average compute 0.010218 is 3.4% of average load 0.296693 LDB: TIME 7072.93 LOAD: AVG 0.296693 MAX 0.31918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7072.93 LOAD: AVG 0.296693 MAX 0.31918 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7072.93 LOAD: AVG 0.296693 MAX 0.31262 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7072.93 LDB: =============== DONE WITH MIGRATION ================ 7072.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41751000 357.307 245.88 -137.239 245.88 391.539 -194.353 -137.239 -194.353 519.258 GPRESSURE: 41751000 316.822 -78.0843 -147.469 135.185 463.214 5.4904 -66.478 -129.754 508.034 PRESSAVG: 41751000 67.0436 58.863 -7.27914 58.863 56.2553 7.64033 -7.27914 7.64033 19.4738 GPRESSAVG: 41751000 66.1419 60.5904 -8.36825 58.2226 56.2024 8.50132 -9.2968 7.14998 20.9636 TIMING: 41751000 CPU: 7072.91, 0.00852747/step Wall: 7072.91, 0.00852747/step, 19.5398 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41751000 1872.4402 10394.5426 6799.0978 90.5103 -67974.5485 -351.1439 0.0000 0.0000 21898.9888 -27270.1127 309.4657 -49169.1015 -27108.2167 309.1192 422.7011 429.3569 310473.3133 47.5909 47.7693 PRESSURE: 41751500 344.615 -337.391 119.393 -337.391 -453.665 -263.427 119.393 -263.427 -214.201 GPRESSURE: 41751500 353.607 -124.666 143.779 -146.594 -438.765 -195.805 193.132 -368.566 -186.335 PRESSAVG: 41751500 45.5463 64.6056 -21.7583 64.6056 8.39397 31.5133 -21.7583 31.5133 10.7557 GPRESSAVG: 41751500 44.2881 64.6965 -20.9234 65.2013 7.61188 34.4756 -21.5538 30.2841 12.1085 TIMING: 41751500 CPU: 7077.16, 0.00849419/step Wall: 7077.16, 0.00849418/step, 19.4623 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41751500 1924.4059 10292.7103 6836.0280 78.7566 -67523.2935 -802.8798 0.0000 0.0000 22032.9879 -27161.2845 311.3593 -49194.2725 -26993.7518 310.2106 -107.7501 -90.4978 311392.4966 21.5653 21.3362 PRESSURE: 41752000 528.441 310.203 -5.48029 310.203 649.376 -64.7499 -5.48029 -64.7499 -152.721 GPRESSURE: 41752000 437.773 92.4579 0.583741 280.284 636.192 -90.5923 185.356 -94.4446 2.99126 PRESSAVG: 41752000 17.7387 91.9064 -12.9646 91.9064 -33.3082 -12.3756 -12.9646 -12.3756 1.27941 GPRESSAVG: 41752000 18.3983 91.6969 -12.963 93.1737 -33.4201 -12.4497 -12.1733 -11.6064 1.30223 TIMING: 41752000 CPU: 7081.43, 0.00854047/step Wall: 7081.43, 0.00854047/step, 19.5672 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41752000 1908.9208 10446.0343 6867.8442 69.5422 -67647.4811 -438.9927 0.0000 0.0000 21847.4611 -26946.6710 308.7375 -48794.1321 -26782.8801 311.5637 341.6986 358.9855 312095.6404 -4.7633 -4.5732 LDB: ============= START OF LOAD BALANCING ============== 7086.21 LDB: ============== END OF LOAD BALANCING =============== 7086.21 LDB: =============== DONE WITH MIGRATION ================ 7086.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7086.55 LDB: Largest compute 952 load 0.039742 is 13.4% of average load 0.297114 LDB: Average compute 0.010214 is 3.4% of average load 0.297114 LDB: TIME 7086.55 LOAD: AVG 0.297114 MAX 0.3244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7086.56 LOAD: AVG 0.297114 MAX 0.3244 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7086.56 LOAD: AVG 0.297114 MAX 0.313378 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7086.56 LDB: =============== DONE WITH MIGRATION ================ 7086.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41752500 538.792 -257.828 -283.907 -257.828 -206.58 -183.414 -283.907 -183.414 385.847 GPRESSURE: 41752500 439.831 -268.503 -216.502 -224.594 26.412 -9.60537 -408.272 72.7392 265.052 PRESSAVG: 41752500 -6.15332 13.6501 -22.0482 13.6501 70.5084 28.5647 -22.0482 28.5647 34.4729 GPRESSAVG: 41752500 -6.28859 16.5868 -24.0775 12.6481 68.9937 28.3978 -23.5769 27.1783 34.8571 TIMING: 41752500 CPU: 7085.7, 0.00853759/step Wall: 7085.7, 0.0085376/step, 19.5594 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41752500 1781.3820 10396.5923 6823.9881 82.9048 -67690.9712 -519.7039 0.0000 0.0000 22051.0011 -27074.8069 311.6138 -49125.8080 -26909.1071 312.0486 239.3530 243.7648 310325.9145 32.9427 32.5207 PRESSURE: 41753000 -611.231 223.792 194.09 223.792 -329.146 235.226 194.09 235.226 -534 GPRESSURE: 41753000 -566.917 86.3141 271.247 43.4798 -336.163 195.3 374.12 205.229 -483.208 PRESSAVG: 41753000 46.1542 -6.53281 124.054 -6.53281 12.9448 28.706 124.054 28.706 17.2548 GPRESSAVG: 41753000 46.7592 -8.69154 125.895 -6.58194 13.891 27.3988 122.659 28.0751 16.6534 TIMING: 41753000 CPU: 7089.95, 0.00851154/step Wall: 7089.95, 0.00851154/step, 19.4985 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41753000 1863.9915 10281.7948 6817.9382 87.6304 -67322.1773 -863.3809 0.0000 0.0000 21973.0846 -27161.1186 310.5128 -49134.2032 -26988.1091 311.5080 -491.4592 -462.0959 310884.8238 25.4513 25.7679 PRESSURE: 41753500 -207.586 260.753 92.8078 260.753 253.602 179.657 92.8078 179.657 -398.112 GPRESSURE: 41753500 -59.3787 209.463 53.0351 413.544 114.308 -24.3638 287.278 205.17 -335.103 PRESSAVG: 41753500 -43.8548 72.009 -15.1418 72.009 21.1963 26.1265 -15.1418 26.1265 -21.5135 GPRESSAVG: 41753500 -44.387 72.4744 -14.7411 75.4037 20.8537 25.6875 -16.6966 27.7447 -21.1475 TIMING: 41753500 CPU: 7094.19, 0.0084719/step Wall: 7094.19, 0.0084719/step, 19.4065 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41753500 1866.9179 10319.6730 6795.6361 76.1171 -67554.0425 -760.8160 0.0000 0.0000 21978.1432 -27278.3713 310.5842 -49256.5145 -27105.8982 310.2680 -117.3654 -93.3913 310299.4174 -14.7240 -14.8936 LDB: ============= START OF LOAD BALANCING ============== 7099.82 LDB: ============== END OF LOAD BALANCING =============== 7099.82 LDB: =============== DONE WITH MIGRATION ================ 7099.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7100.16 LDB: Largest compute 2951 load 0.039471 is 13.3% of average load 0.296809 LDB: Average compute 0.010211 is 3.4% of average load 0.296809 LDB: TIME 7100.16 LOAD: AVG 0.296809 MAX 0.325632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7100.16 LOAD: AVG 0.296809 MAX 0.325632 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7100.16 LOAD: AVG 0.296809 MAX 0.312993 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7100.16 LDB: =============== DONE WITH MIGRATION ================ 7100.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41754000 478.723 292.241 233.726 292.241 -113.009 -431.767 233.726 -431.767 88.7521 GPRESSURE: 41754000 485.056 212.539 121.217 120.692 -62.1193 -416.801 -18.5326 -562.696 150.036 PRESSAVG: 41754000 -34.3105 49.6529 -17.8673 49.6529 14.3011 -6.12301 -17.8673 -6.12301 -13.415 GPRESSAVG: 41754000 -35.1898 49.7525 -19.0304 49.3633 12.9569 -4.62256 -17.7339 -6.78162 -14.5401 TIMING: 41754000 CPU: 7098.44, 0.00850251/step Wall: 7098.44, 0.00850251/step, 19.4755 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41754000 1867.0903 10301.4094 6839.1966 83.4887 -67815.7018 -499.3794 0.0000 0.0000 22006.3846 -27217.5116 310.9833 -49223.8962 -27045.2858 310.6555 151.4886 190.9908 310349.0786 -11.1415 -12.2577 PRESSURE: 41754500 48.0129 400.667 -43.0274 400.667 54.4234 194.169 -43.0274 194.169 -211.485 GPRESSURE: 41754500 84.5091 212.766 -137.631 330.227 152.9 316.295 -158.343 108.356 -233.739 PRESSAVG: 41754500 -42.3098 66.462 9.83955 66.462 33.2148 -12.03 9.83955 -12.03 -17.8281 GPRESSAVG: 41754500 -41.4755 64.0007 8.17531 68.0623 31.0462 -9.94281 8.5916 -13.9609 -16.621 TIMING: 41754500 CPU: 7102.7, 0.0085168/step Wall: 7102.7, 0.0085168/step, 19.507 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41754500 1916.3981 10340.5821 6806.9413 77.8552 -67924.6366 -563.0604 0.0000 0.0000 21968.3399 -27377.5804 310.4457 -49345.9204 -27208.8846 310.3926 -36.3496 1.2235 310354.3780 -8.9743 -9.0168 WRITING COORDINATES TO DCD FILE AT STEP 41755000 WRITING COORDINATES TO RESTART FILE AT STEP 41755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41755000 914.278 -19.0007 -218.799 -19.0007 331.365 163.599 -218.799 163.599 285.682 GPRESSURE: 41755000 780.766 -14.2957 -220.008 99.6588 521.643 141.899 104.664 59.78 306.588 PRESSAVG: 41755000 -26.2002 37.1223 -14.521 37.1223 -14.8091 -48.0104 -14.521 -48.0104 8.0888 GPRESSAVG: 41755000 -26.1394 36.0272 -16.3458 36.7491 -14.032 -49.3213 -13.8373 -46.6568 8.76289 TIMING: 41755000 CPU: 7106.97, 0.008535/step Wall: 7106.97, 0.008535/step, 19.5475 hours remaining, 3808.742188 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: 41755000 1834.0863 10325.1605 6807.6410 81.9576 -67953.0632 -534.7495 0.0000 0.0000 22182.9324 -27256.0348 313.4782 -49438.9672 -27077.5725 310.5249 510.4419 536.3326 311388.1443 -10.9735 -10.4695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41755000 PRESSURE: 41755500 -35.4729 124.854 488.834 124.854 282.122 -294.316 488.834 -294.316 -304.486 GPRESSURE: 41755500 -106.826 -54.1451 475.313 -21.055 261.268 -367.885 460.531 -521.057 -135.331 PRESSAVG: 41755500 60.3305 -21.3844 8.84696 -21.3844 -14.8836 17.3589 8.84696 17.3589 -22.5438 GPRESSAVG: 41755500 59.9678 -21.3338 9.47379 -21.1196 -14.8479 16.1477 7.5077 16.3379 -24.0542 TIMING: 41755500 CPU: 7111.24, 0.00854918/step Wall: 7111.24, 0.00854918/step, 19.5788 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41755500 1888.4108 10479.2673 6857.5341 74.5763 -67754.8336 -607.0165 0.0000 0.0000 21982.6018 -27079.4597 310.6472 -49062.0615 -26912.9045 311.6394 -19.2789 6.3702 311468.5917 7.6344 7.0219 LDB: ============= START OF LOAD BALANCING ============== 7113.48 LDB: ============== END OF LOAD BALANCING =============== 7113.48 LDB: =============== DONE WITH MIGRATION ================ 7113.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7113.82 LDB: Largest compute 754 load 0.036841 is 12.4% of average load 0.296876 LDB: Average compute 0.010210 is 3.4% of average load 0.296876 LDB: TIME 7113.82 LOAD: AVG 0.296876 MAX 0.322241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7113.83 LOAD: AVG 0.296876 MAX 0.322241 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7113.83 LOAD: AVG 0.296876 MAX 0.313126 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7113.83 LDB: =============== DONE WITH MIGRATION ================ 7113.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 41756000 212.943 419.583 -336.825 419.583 -216.863 267.444 -336.825 267.444 378.373 GPRESSURE: 41756000 190.736 277 -245.422 342.592 -71.4724 197.473 -61.8408 179.38 311.562 PRESSAVG: 41756000 36.5092 -54.6439 26.5191 -54.6439 -22.4058 32.9244 26.5191 32.9244 29.7185 GPRESSAVG: 41756000 37.459 -54.248 25.8269 -53.9587 -22.5739 32.6525 25.0824 33.3238 28.4564 TIMING: 41756000 CPU: 7115.48, 0.00847998/step Wall: 7115.48, 0.00847998/step, 19.4192 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41756000 1827.9206 10470.1345 6857.9092 95.8208 -67752.6813 -668.7650 0.0000 0.0000 21863.8739 -27305.7873 308.9694 -49169.6612 -27145.6907 311.5109 124.8172 143.6086 310039.4464 14.6073 14.4472 PRESSURE: 41756500 284.841 134.706 493.848 134.706 102.348 47.1295 493.848 47.1295 152.727 GPRESSURE: 41756500 292.279 172.54 283.325 -23.9257 166.659 10.8779 435.829 -107.086 148.689 PRESSAVG: 41756500 25.9327 -27.9628 -19.4634 -27.9628 -34.2326 6.47228 -19.4634 6.47228 -2.70319 GPRESSAVG: 41756500 27.0908 -27.6687 -20.4462 -28.2097 -34.6123 8.49292 -20.2091 5.73883 -2.55933 TIMING: 41756500 CPU: 7119.69, 0.00841489/step Wall: 7119.69, 0.00841489/step, 19.2689 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41756500 1854.7962 10347.9855 6880.1375 88.7861 -67886.2954 -635.7798 0.0000 0.0000 21689.2163 -27661.1536 306.5013 -49350.3699 -27492.6378 309.4514 179.9721 202.5424 310119.3853 -3.6677 -3.3603 PRESSURE: 41757000 -475.531 144.446 15.21 144.446 -6.81455 222.846 15.21 222.846 -240.294 GPRESSURE: 41757000 -409.051 100.771 -100.705 211.582 -3.69993 156.128 34.5412 218.606 -252.511 PRESSAVG: 41757000 44.6927 -21.5591 3.38117 -21.5591 -51.1239 0.803535 3.38117 0.803535 14.6733 GPRESSAVG: 41757000 47.0841 -23.143 2.55105 -19.4813 -49.0717 1.70813 2.83835 0.010375 12.967 TIMING: 41757000 CPU: 7123.96, 0.00854908/step Wall: 7123.96, 0.00854907/step, 19.575 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41757000 1819.3028 10344.6401 6829.4065 78.2337 -67740.1928 -895.5069 0.0000 0.0000 21795.3036 -27768.8130 308.0004 -49564.1166 -27613.7813 308.3405 -240.8797 -221.7542 310039.3347 2.7474 3.6598 LDB: ============= START OF LOAD BALANCING ============== 7127.06 LDB: ============== END OF LOAD BALANCING =============== 7127.06 LDB: =============== DONE WITH MIGRATION ================ 7127.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7127.4 LDB: Largest compute 134 load 0.036414 is 12.3% of average load 0.296843 LDB: Average compute 0.010241 is 3.5% of average load 0.296843 LDB: TIME 7127.4 LOAD: AVG 0.296843 MAX 0.320117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7127.4 LOAD: AVG 0.296843 MAX 0.320117 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7127.41 LOAD: AVG 0.296843 MAX 0.312238 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7127.41 LDB: =============== DONE WITH MIGRATION ================ 7127.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41757500 561.118 -40.4185 -190.544 -40.4185 -82.9588 63.9437 -190.544 63.9437 -29.3533 GPRESSURE: 41757500 576.97 -124.779 -191.892 -6.99967 -56.9876 61.454 -144.438 181.505 -99.191 PRESSAVG: 41757500 41.6406 58.8277 19.4605 58.8277 -29.1827 30.689 19.4605 30.689 42.2808 GPRESSAVG: 41757500 41.0306 56.0627 18.8428 57.9635 -27.7768 29.4325 16.576 33.659 43.0909 TIMING: 41757500 CPU: 7128.26, 0.00859198/step Wall: 7128.26, 0.00859198/step, 19.6721 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41757500 1899.1724 10560.8403 6790.8403 89.5963 -68000.2620 -718.9664 0.0000 0.0000 22013.3629 -27365.4162 311.0819 -49378.7791 -27193.6882 309.9758 149.6020 140.2638 309175.3623 18.2462 18.7815 PRESSURE: 41758000 174.033 -292.598 160.918 -292.598 -351.241 226.217 160.918 226.217 240.172 GPRESSURE: 41758000 318.86 -167.971 181.086 -293.53 -213.206 189.155 150.034 311.845 46.4678 PRESSAVG: 41758000 -2.27824 -15.3974 -16.3066 -15.3974 21.7663 31.7857 -16.3066 31.7857 -34.7458 GPRESSAVG: 41758000 -1.38818 -15.5868 -15.9846 -13.2056 21.0161 31.1745 -15.1561 31.6635 -34.3548 TIMING: 41758000 CPU: 7132.53, 0.00854836/step Wall: 7132.53, 0.00854836/step, 19.571 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41758000 1845.6293 10377.8640 6868.4484 82.4808 -68007.0014 -486.0690 0.0000 0.0000 21904.8266 -27413.8212 309.5482 -49318.6478 -27247.7929 310.2263 20.9883 50.7072 310634.6293 -5.0859 -4.9090 PRESSURE: 41758500 27.2627 -40.1508 177.067 -40.1508 44.0143 30.5774 177.067 30.5774 337.757 GPRESSURE: 41758500 188.87 3.62413 238.723 -8.24008 -38.7342 -81.767 143.661 -148.819 267.395 PRESSAVG: 41758500 -66.3853 7.46762 -5.48142 7.46762 122.511 31.0312 -5.48142 31.0312 -13.7837 GPRESSAVG: 41758500 -64.1392 7.75621 -3.57884 6.49056 122.939 30.984 -3.43671 30.2792 -14.6671 TIMING: 41758500 CPU: 7136.82, 0.00856478/step Wall: 7136.82, 0.00856478/step, 19.6074 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41758500 1833.8173 10281.7866 6811.2119 81.6366 -67860.7671 -738.0686 0.0000 0.0000 22093.1808 -27497.2027 312.2099 -49590.3835 -27328.6731 309.6853 136.3447 139.1767 309469.4963 14.1139 14.7110 LDB: ============= START OF LOAD BALANCING ============== 7140.75 LDB: ============== END OF LOAD BALANCING =============== 7140.75 LDB: =============== DONE WITH MIGRATION ================ 7140.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7141.09 LDB: Largest compute 754 load 0.038323 is 12.9% of average load 0.296679 LDB: Average compute 0.010207 is 3.4% of average load 0.296679 LDB: TIME 7141.09 LOAD: AVG 0.296679 MAX 0.322145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7141.09 LOAD: AVG 0.296679 MAX 0.322145 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7141.09 LOAD: AVG 0.296679 MAX 0.312721 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7141.1 LDB: =============== DONE WITH MIGRATION ================ 7141.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41759000 -331.07 -87.3365 31.2193 -87.3365 -286.785 -126.778 31.2193 -126.778 -331.265 GPRESSURE: 41759000 -284.837 -18.3683 -127.726 -183.313 -285.653 -386.42 -43.5224 -146.008 -294.665 PRESSAVG: 41759000 -46.0197 -17.1542 -33.6685 -17.1543 25.0036 66.5688 -33.6685 66.5688 -5.38821 GPRESSAVG: 41759000 -47.5773 -19.2308 -32.7992 -15.6609 24.5392 65.0766 -34.1398 68.124 -4.88983 TIMING: 41759000 CPU: 7141.07, 0.00850576/step Wall: 7141.07, 0.00850576/step, 19.4711 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41759000 1903.2093 10331.5968 6808.6559 74.9988 -67442.7358 -929.7052 0.0000 0.0000 21953.7755 -27300.2046 310.2399 -49253.9801 -27127.2397 310.2152 -316.3735 -288.3852 311991.4236 -8.8014 -9.3093 PRESSURE: 41759500 164.593 133.574 -433.462 133.574 119.447 378.006 -433.462 378.006 111.193 GPRESSURE: 41759500 182.373 45.6925 -562.506 158.506 326.404 322.054 -208.802 364.02 -65.0092 PRESSAVG: 41759500 -28.28 -0.832441 -15.6142 -0.832441 4.90883 42.1977 -15.6142 42.1977 -12.9982 GPRESSAVG: 41759500 -28.4304 -1.60499 -17.1385 -1.56183 7.54693 44.0522 -12.7391 41.823 -12.9239 TIMING: 41759500 CPU: 7145.3, 0.00845308/step Wall: 7145.3, 0.00845308/step, 19.3493 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41759500 1851.9234 10340.1958 6803.4927 78.1479 -67786.6369 -537.0574 0.0000 0.0000 21855.3566 -27394.5779 308.8491 -49249.9345 -27219.5929 310.7969 131.7444 147.9225 310289.5568 -12.1231 -11.2691 WRITING COORDINATES TO DCD FILE AT STEP 41760000 WRITING COORDINATES TO RESTART FILE AT STEP 41760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41760000 345.314 78.1081 -276.529 78.1081 -48.4221 231.898 -276.529 231.898 601.461 GPRESSURE: 41760000 399.398 -36.4818 -323.141 141.555 -98.7697 210.987 -235.572 267.817 612.754 PRESSAVG: 41760000 9.54145 -6.24731 -36.6574 -6.24731 6.54097 34.4559 -36.6574 34.4559 -4.91079 GPRESSAVG: 41760000 9.04586 -6.57618 -38.3722 -5.51425 5.65658 34.2306 -37.794 33.417 -4.80057 TIMING: 41760000 CPU: 7149.51, 0.00842536/step Wall: 7149.51, 0.00842536/step, 19.2847 hours remaining, 3808.742188 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: 41760000 1829.0618 10344.4896 6848.9459 74.6896 -67692.4809 -616.2672 0.0000 0.0000 21913.2608 -27298.3003 309.6674 -49211.5611 -27130.3171 310.1926 299.4511 304.4607 311403.5118 3.7239 3.3006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41760000 LDB: ============= START OF LOAD BALANCING ============== 7154.31 LDB: ============== END OF LOAD BALANCING =============== 7154.31 LDB: =============== DONE WITH MIGRATION ================ 7154.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7154.64 LDB: Largest compute 127 load 0.036181 is 12.2% of average load 0.296386 LDB: Average compute 0.010213 is 3.4% of average load 0.296386 LDB: TIME 7154.65 LOAD: AVG 0.296386 MAX 0.321812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7154.65 LOAD: AVG 0.296386 MAX 0.321812 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7154.65 LOAD: AVG 0.296386 MAX 0.31227 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7154.65 LDB: =============== DONE WITH MIGRATION ================ 7154.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41760500 137.559 172.038 352.516 172.038 -215.723 -84.206 352.516 -84.206 -135.284 GPRESSURE: 41760500 170.686 159.789 366.503 151.863 2.29664 -168.437 329.125 -77.1269 -298.799 PRESSAVG: 41760500 40.5695 -32.345 -66.933 -32.345 -1.41356 28.7681 -66.933 28.7681 11.363 GPRESSAVG: 41760500 39.1506 -32.2837 -66.3172 -34.2789 -2.40638 31.5407 -66.862 28.801 13.3372 TIMING: 41760500 CPU: 7153.79, 0.00856944/step Wall: 7153.79, 0.00856944/step, 19.6133 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41760500 1923.1250 10340.7487 6839.8345 73.3806 -67792.5929 -555.3475 0.0000 0.0000 21988.7220 -27182.1294 310.7337 -49170.8515 -27022.5739 310.9129 -71.1492 -41.9389 310308.6184 16.8397 16.6938 PRESSURE: 41761000 303.83 -58.5043 -271.46 -58.5043 535.436 -11.0592 -271.46 -11.0592 650.493 GPRESSURE: 41761000 186 -98.5368 -152.059 71.3164 581.998 -44.7177 -499.165 174.79 731.944 PRESSAVG: 41761000 -14.2364 -8.99671 -49.7204 -8.99671 36.3037 38.0161 -49.7204 38.0161 17.9943 GPRESSAVG: 41761000 -14.8423 -8.45548 -51.0777 -8.42057 34.5343 36.9993 -49.7464 37.2296 17.295 TIMING: 41761000 CPU: 7158.04, 0.00848587/step Wall: 7158.04, 0.00848587/step, 19.4209 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41761000 1904.2961 10460.7996 6789.8899 88.4897 -67717.9140 -656.4191 0.0000 0.0000 21814.4594 -27316.3984 308.2711 -49130.8578 -27157.5471 310.7793 496.5865 499.9807 311002.0660 13.3538 12.3290 PRESSURE: 41761500 -321.407 113.417 -108.161 113.417 -74.9121 -11.1353 -108.161 -11.1353 238.093 GPRESSURE: 41761500 -283.853 -133.736 -88.3722 160.166 -88.1972 55.3238 -100.314 -34.1727 177.613 PRESSAVG: 41761500 7.94435 -40.3925 -57.4369 -40.3925 84.4847 30.1605 -57.4369 30.1605 31.2142 GPRESSAVG: 41761500 8.65439 -38.9908 -56.6582 -42.693 86.3697 30.6648 -56.4743 29.4235 29.1584 TIMING: 41761500 CPU: 7162.32, 0.00855923/step Wall: 7162.32, 0.00855923/step, 19.5876 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41761500 1845.4650 10273.5044 6820.5845 80.1669 -67848.9852 -650.1516 0.0000 0.0000 21951.7599 -27527.6561 310.2114 -49479.4160 -27347.6806 309.6226 -52.7423 -64.8124 310161.0556 41.2144 41.3942 LDB: ============= START OF LOAD BALANCING ============== 7167.96 LDB: ============== END OF LOAD BALANCING =============== 7167.96 LDB: =============== DONE WITH MIGRATION ================ 7167.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7168.3 LDB: Largest compute 754 load 0.039487 is 13.3% of average load 0.296953 LDB: Average compute 0.010188 is 3.4% of average load 0.296953 LDB: TIME 7168.3 LOAD: AVG 0.296953 MAX 0.3243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7168.3 LOAD: AVG 0.296953 MAX 0.3243 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7168.3 LOAD: AVG 0.296953 MAX 0.313131 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7168.31 LDB: =============== DONE WITH MIGRATION ================ 7168.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41762000 -107.762 -97.755 117.343 -97.755 265.408 -60.1207 117.343 -60.1207 -16.1496 GPRESSURE: 41762000 -119.349 -80.6826 169.859 11.2564 377.271 0.296131 -76.3454 -114.127 -96.6097 PRESSAVG: 41762000 -85.3309 -27.4535 12.7091 -27.4535 11.9152 -36.4145 12.7091 -36.4145 -24.2315 GPRESSAVG: 41762000 -86.937 -27.8011 12.3218 -27.945 12.1608 -38.3844 14.3727 -36.3329 -21.8081 TIMING: 41762000 CPU: 7166.58, 0.00853203/step Wall: 7166.58, 0.00853203/step, 19.5241 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41762000 1826.4151 10380.9399 6802.6717 82.6021 -67716.9306 -614.8241 0.0000 0.0000 21901.8443 -27337.2818 309.5060 -49239.1260 -27165.8021 309.4639 47.1654 53.7706 310628.9704 -32.5491 -32.1948 PRESSURE: 41762500 -144.143 -10.8222 235.9 -10.8222 176.9 -296.951 235.9 -296.951 460.573 GPRESSURE: 41762500 -147.329 -68.9755 33.9036 -45.1542 240.486 -107.355 251.702 -207.17 370.161 PRESSAVG: 41762500 -35.2981 -53.9929 0.071504 -53.9929 50.0998 25.7125 0.0715041 25.7125 20.2344 GPRESSAVG: 41762500 -34.4481 -50.6338 1.79171 -54.1305 50.1067 27.0112 -0.284236 24.1488 21.5641 TIMING: 41762500 CPU: 7170.82, 0.00847886/step Wall: 7170.82, 0.00847886/step, 19.4013 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41762500 1835.6181 10307.8750 6793.1191 90.0121 -67866.7375 -639.5359 0.0000 0.0000 21933.9792 -27545.6700 309.9601 -49479.6492 -27368.2234 309.7437 164.4430 154.4392 309035.8988 11.6787 12.4076 PRESSURE: 41763000 -844.569 6.66065 165.469 6.66065 336.371 -501.391 165.469 -501.391 43.1101 GPRESSURE: 41763000 -815.678 59.9752 204.096 -78.5597 287.44 -408.796 177.801 -510.568 74.7808 PRESSAVG: 41763000 -25.4221 45.3823 42.4464 45.3823 -40.3105 -41.6783 42.4464 -41.6783 -26.5718 GPRESSAVG: 41763000 -24.9902 44.5409 40.9865 46.1706 -41.5136 -40.8067 43.383 -40.2959 -26.7644 TIMING: 41763000 CPU: 7175.09, 0.00852966/step Wall: 7175.09, 0.00852966/step, 19.5163 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41763000 1913.6199 10239.6434 6857.0662 81.5833 -67613.2266 -700.7386 0.0000 0.0000 21977.5831 -27244.4693 310.5763 -49222.0524 -27073.2047 309.6836 -155.0295 -151.1522 310648.1657 -30.7681 -31.0894 PRESSURE: 41763500 -310.747 -42.6901 166.046 -42.6901 266.244 -74.0098 166.046 -74.0098 97.2362 GPRESSURE: 41763500 -307.345 85.1824 242.969 116.743 195.252 -201.726 200.735 152.73 180.013 PRESSAVG: 41763500 11.8715 8.77872 42.6525 8.77872 53.7919 16.6365 42.6525 16.6365 -4.26043 GPRESSAVG: 41763500 10.6209 10.5179 43.7082 10.6446 52.9219 17.1542 43.1297 19.2087 -4.51052 TIMING: 41763500 CPU: 7179.34, 0.00851375/step Wall: 7179.34, 0.00851375/step, 19.4787 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41763500 1916.0478 10337.5353 6810.7755 91.7317 -68080.9575 -488.7111 0.0000 0.0000 22047.4221 -27366.1562 311.5633 -49413.5783 -27182.8591 310.4777 17.5777 22.6402 310729.2481 20.4677 19.6774 LDB: ============= START OF LOAD BALANCING ============== 7181.57 LDB: ============== END OF LOAD BALANCING =============== 7181.57 LDB: =============== DONE WITH MIGRATION ================ 7181.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7181.92 LDB: Largest compute 952 load 0.040065 is 13.5% of average load 0.296926 LDB: Average compute 0.010196 is 3.4% of average load 0.296926 LDB: TIME 7181.92 LOAD: AVG 0.296926 MAX 0.321639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7181.92 LOAD: AVG 0.296926 MAX 0.321639 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7181.93 LOAD: AVG 0.296926 MAX 0.313041 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7181.93 LDB: =============== DONE WITH MIGRATION ================ 7181.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 41764000 -277.557 194.771 -130.563 194.771 -61.745 212.944 -130.563 212.944 -326.3 GPRESSURE: 41764000 -251.7 179.795 -202.544 160.277 -70.2194 71.3809 -133.752 119.109 -311.074 PRESSAVG: 41764000 -13.0335 52.0065 -17.0289 52.0065 -9.02272 21.2919 -17.0289 21.2919 20.2331 GPRESSAVG: 41764000 -12.3435 51.9565 -17.5731 50.9958 -8.80983 21.6139 -16.2511 19.8105 19.5521 TIMING: 41764000 CPU: 7183.61, 0.00853594/step Wall: 7183.61, 0.00853594/step, 19.5283 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41764000 1928.0147 10453.4068 6833.0137 78.6708 -67862.8885 -627.1067 0.0000 0.0000 21849.9183 -27346.9709 308.7722 -49196.8892 -27177.4673 311.1890 -221.8673 -210.9976 309991.7345 -0.6077 -0.5337 PRESSURE: 41764500 187.495 -12.9852 -71.1644 -12.9852 290.635 -128.156 -71.1644 -128.156 205.893 GPRESSURE: 41764500 77.2877 -67.6884 -37.3642 45.1634 417.544 -289.661 126.28 12.0513 260.452 PRESSAVG: 41764500 -15.1913 5.96884 39.8593 5.96884 100.077 -33.5263 39.8593 -33.5263 -2.26868 GPRESSAVG: 41764500 -14.9755 6.239 40.8867 5.8784 101.565 -33.5423 39.1117 -31.7341 -1.08313 TIMING: 41764500 CPU: 7187.89, 0.00856038/step Wall: 7187.89, 0.00856038/step, 19.5831 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41764500 1878.6411 10405.6508 6872.2657 88.5915 -67908.0227 -533.1436 0.0000 0.0000 21923.8773 -27272.1398 309.8174 -49196.0172 -27101.4117 310.8476 228.0077 251.7614 310419.1352 27.5391 28.5023 WRITING COORDINATES TO DCD FILE AT STEP 41765000 WRITING COORDINATES TO RESTART FILE AT STEP 41765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41765000 -519.537 510.928 422.539 510.928 -535.783 -420.38 422.539 -420.38 -98.5746 GPRESSURE: 41765000 -352.368 476.765 326.37 513.143 -595.908 -348.981 359.167 -433.84 -190.022 PRESSAVG: 41765000 40.0326 67.5546 44.3566 67.5546 4.36892 41.3621 44.3566 41.3621 -16.692 GPRESSAVG: 41765000 43.9657 68.4943 43.5498 66.7224 5.10547 39.8055 46.2819 41.8327 -18.672 TIMING: 41765000 CPU: 7192.15, 0.00851424/step Wall: 7192.15, 0.00851424/step, 19.4763 hours remaining, 3808.742188 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: 41765000 1874.8133 10398.8234 6860.2294 91.8848 -67705.0886 -751.6073 0.0000 0.0000 21781.2594 -27449.6856 307.8020 -49230.9449 -27285.1816 310.5515 -384.6316 -379.4327 309771.3205 9.2365 10.1331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41765000 LDB: ============= START OF LOAD BALANCING ============== 7195.23 LDB: ============== END OF LOAD BALANCING =============== 7195.23 LDB: =============== DONE WITH MIGRATION ================ 7195.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7195.57 LDB: Largest compute 952 load 0.040070 is 13.5% of average load 0.296983 LDB: Average compute 0.010226 is 3.4% of average load 0.296983 LDB: TIME 7195.57 LOAD: AVG 0.296983 MAX 0.321052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7195.57 LOAD: AVG 0.296983 MAX 0.321052 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7195.58 LOAD: AVG 0.296983 MAX 0.312569 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7195.58 LDB: =============== DONE WITH MIGRATION ================ 7195.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41765500 -112.071 -77.252 23.6272 -77.252 -227.855 -78.1593 23.6272 -78.1593 -711.103 GPRESSURE: 41765500 16.8949 -150.617 -117.755 36.0551 -301.185 12.7895 -172.921 -57.5846 -741.626 PRESSAVG: 41765500 16.1709 2.18816 -9.54913 2.18816 19.9769 8.55358 -9.54913 8.55358 11.3901 GPRESSAVG: 41765500 17.2651 1.90513 -9.54023 3.03258 20.7298 8.14545 -11.1757 6.376 11.5826 TIMING: 41765500 CPU: 7196.41, 0.00852327/step Wall: 7196.41, 0.00852327/step, 19.4958 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41765500 1851.2567 10306.0896 6902.4086 92.8082 -67479.9211 -822.4195 0.0000 0.0000 21663.6967 -27486.0808 306.1406 -49149.7775 -27313.6045 309.1434 -350.3429 -341.9720 310555.0106 15.8460 16.5258 PRESSURE: 41766000 -535.619 4.51071 325.028 4.51071 -629.008 -22.9377 325.028 -22.9377 -40.3687 GPRESSURE: 41766000 -550.931 -236.494 188.411 83.8412 -408.942 103.954 265.852 -133.892 -100.848 PRESSAVG: 41766000 -17.5085 -71.0257 26.0691 -71.0257 16.2518 43.4495 26.0691 43.4495 22.5164 GPRESSAVG: 41766000 -18.6184 -70.1223 28.582 -70.554 17.7983 44.5023 27.6717 43.3195 21.5021 TIMING: 41766000 CPU: 7200.71, 0.00860046/step Wall: 7200.71, 0.00860046/step, 19.6712 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41766000 1979.3244 10407.6162 6823.8001 92.8365 -68164.9697 -585.4277 0.0000 0.0000 21906.8715 -27539.9487 309.5771 -49446.8202 -27377.7984 308.3419 -401.6652 -353.5734 309446.5583 7.0866 6.8940 PRESSURE: 41766500 -209.718 -111.966 232.182 -111.966 156.872 130.084 232.182 130.084 354.941 GPRESSURE: 41766500 -8.59921 -106.721 347.546 -157.763 61.0622 -123.784 217.214 242.304 251.385 PRESSAVG: 41766500 -28.3014 -19.8147 27.2853 -19.8147 30.9699 37.4462 27.2853 37.4462 -31.2635 GPRESSAVG: 41766500 -28.4462 -20.2747 26.4264 -20.906 29.9658 36.1817 26.9389 38.8562 -30.1624 TIMING: 41766500 CPU: 7204.95, 0.00848713/step Wall: 7204.95, 0.00848713/step, 19.4108 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41766500 1826.1247 10346.2312 6871.1616 88.5672 -67923.6961 -735.3405 0.0000 0.0000 21991.8100 -27535.1419 310.7774 -49526.9519 -27360.6098 309.4767 100.6982 101.2827 309476.8703 -9.5317 -9.5476 LDB: ============= START OF LOAD BALANCING ============== 7208.91 LDB: ============== END OF LOAD BALANCING =============== 7208.91 LDB: =============== DONE WITH MIGRATION ================ 7208.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7209.24 LDB: Largest compute 952 load 0.039524 is 13.3% of average load 0.297156 LDB: Average compute 0.010240 is 3.4% of average load 0.297156 LDB: TIME 7209.25 LOAD: AVG 0.297156 MAX 0.323842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7209.25 LOAD: AVG 0.297156 MAX 0.323842 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7209.25 LOAD: AVG 0.297156 MAX 0.313187 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7209.25 LDB: =============== DONE WITH MIGRATION ================ 7209.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41767000 166.03 -52.5583 127.904 -52.5583 217.089 256.036 127.904 256.036 -206.281 GPRESSURE: 41767000 288.392 -145.961 93.8022 -48.7913 117.738 281.605 -41.1639 127.668 -150.59 PRESSAVG: 41767000 -56.2687 19.0907 48.4517 19.0907 26.058 -0.0151684 48.4517 -0.0151684 -29.4928 GPRESSAVG: 41767000 -56.6198 20.3561 45.8706 19.0847 23.7607 -0.852984 49.1078 -0.283275 -28 TIMING: 41767000 CPU: 7209.24, 0.00856699/step Wall: 7209.24, 0.00856699/step, 19.5922 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41767000 1872.2917 10312.2119 6806.5084 81.3660 -67971.6531 -492.6077 0.0000 0.0000 21780.3316 -27611.5512 307.7889 -49391.8829 -27451.1065 308.7521 58.9460 85.1799 309617.3021 -19.9011 -20.2864 PRESSURE: 41767500 -13.3262 -24.8173 226.033 -24.8173 -45.6876 -337.408 226.033 -337.408 438.559 GPRESSURE: 41767500 -37.474 -0.609143 293.414 26.9522 42.9541 -286.728 247.161 -27.5058 385.557 PRESSAVG: 41767500 2.7105 -10.0188 13.835 -10.0188 4.85567 -35.2869 13.835 -35.2869 -27.5388 GPRESSAVG: 41767500 4.15019 -7.92182 14.6947 -10.6367 6.73903 -35.85 13.7327 -34.3971 -28.2829 TIMING: 41767500 CPU: 7213.53, 0.00859154/step Wall: 7213.53, 0.00859154/step, 19.6472 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41767500 1847.5050 10327.2356 6894.7058 76.8078 -67756.8159 -639.9535 0.0000 0.0000 21953.2738 -27297.2413 310.2328 -49250.5151 -27126.6560 309.9567 126.5151 130.3458 309656.0210 -6.6576 -5.7979 PRESSURE: 41768000 -246.216 110.652 264.176 110.652 343.724 89.529 264.176 89.529 -56.6032 GPRESSURE: 41768000 -153.645 -0.282829 362.309 27.5228 259.454 145.397 234.912 102.509 19.7964 PRESSAVG: 41768000 0.366501 -64.0437 74.9882 -64.0437 13.6712 -27.1546 74.9882 -27.1546 -20.6225 GPRESSAVG: 41768000 1.24629 -64.7386 77.2598 -64.079 13.4463 -24.9265 71.8502 -30.7568 -20.9056 TIMING: 41768000 CPU: 7217.77, 0.00847767/step Wall: 7217.77, 0.00847767/step, 19.3856 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41768000 1847.2225 10396.0268 6831.9062 84.1374 -67709.0299 -680.8621 0.0000 0.0000 21963.1208 -27267.4781 310.3720 -49230.5989 -27088.6330 310.3462 13.6348 41.8685 310919.3044 -2.1949 -2.0710 LDB: ============= START OF LOAD BALANCING ============== 7222.55 LDB: ============== END OF LOAD BALANCING =============== 7222.55 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7222.55 LDB: ============= START OF LOAD BALANCING ============== 7222.89 LDB: Largest compute 1400 load 0.038439 is 13.0% of average load 0.296433 LDB: Average compute 0.010199 is 3.4% of average load 0.296433 LDB: TIME 7222.89 LOAD: AVG 0.296433 MAX 0.32483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7222.9 LOAD: AVG 0.296433 MAX 0.32483 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7222.9 LOAD: AVG 0.296433 MAX 0.312215 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7222.9 LDB: =============== DONE WITH MIGRATION ================ 7222.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41768500 -155.342 -426.658 -48.0122 -426.658 285.099 259.332 -48.0122 259.332 256.854 GPRESSURE: 41768500 -17.7503 -305.138 19.5026 -343.439 246.598 282.818 -112.53 217.726 261.603 PRESSAVG: 41768500 36.1202 -5.66268 13.3414 -5.66268 -8.43172 -22.2099 13.3414 -22.2099 6.10408 GPRESSAVG: 41768500 36.5127 -1.76119 12.7209 -3.55522 -6.651 -24.8678 14.1497 -21.5709 5.25266 TIMING: 41768500 CPU: 7222.04, 0.00852835/step Wall: 7222.04, 0.00852834/step, 19.5003 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41768500 1839.5355 10390.6566 6826.1716 82.3700 -67878.1939 -392.0717 0.0000 0.0000 21924.8604 -27206.6714 309.8313 -49131.5318 -27037.8730 310.5010 128.8703 163.4835 311203.7377 11.2642 11.7048 PRESSURE: 41769000 -583.558 -48.8889 -218.656 -48.8889 247.574 -201.323 -218.656 -201.323 511.572 GPRESSURE: 41769000 -446.393 48.9721 -258.639 -192.99 214.184 -318.015 56.5269 -159.543 477.874 PRESSAVG: 41769000 -65.9663 3.70898 4.32163 3.70898 87.3354 -7.771 4.32163 -7.771 2.27122 GPRESSAVG: 41769000 -67.4188 2.65489 5.61881 3.29917 86.3543 -8.49599 4.62883 -6.8158 3.60698 TIMING: 41769000 CPU: 7226.28, 0.0084843/step Wall: 7226.28, 0.0084843/step, 19.3984 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41769000 1839.4670 10509.0612 6814.7516 75.6134 -67681.5767 -730.8265 0.0000 0.0000 21930.7927 -27242.7173 309.9151 -49173.5100 -27066.7753 310.7292 58.5294 81.8885 310844.8207 7.8801 7.5141 PRESSURE: 41769500 472.831 2.35206 104.647 2.35206 215.059 103.416 104.647 103.416 47.0278 GPRESSURE: 41769500 474.496 -15.0649 122.903 -67.9803 279.137 55.6491 36.1617 -107.325 92.0183 PRESSAVG: 41769500 43.5569 38.5332 3.12937 38.5332 -51.5892 -14.9758 3.12937 -14.9758 -18.4535 GPRESSAVG: 41769500 43.0202 37.6214 5.0873 37.8477 -51.1872 -15.2529 2.07297 -17.2571 -18.9223 TIMING: 41769500 CPU: 7230.54, 0.00851697/step Wall: 7230.54, 0.00851697/step, 19.4719 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41769500 1872.5498 10443.4271 6835.2421 86.1115 -67768.5590 -684.7964 0.0000 0.0000 21964.7351 -27251.2897 310.3948 -49216.0248 -27081.4487 310.2820 244.9727 281.8838 310545.6185 -8.8286 -9.0298 LDB: ============= START OF LOAD BALANCING ============== 7236.18 LDB: ============== END OF LOAD BALANCING =============== 7236.18 LDB: =============== DONE WITH MIGRATION ================ 7236.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7236.53 LDB: Largest compute 2960 load 0.036425 is 12.1% of average load 0.300756 LDB: Average compute 0.010193 is 3.4% of average load 0.300756 LDB: TIME 7236.53 LOAD: AVG 0.300756 MAX 0.327376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7236.53 LOAD: AVG 0.300756 MAX 0.327376 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7236.54 LOAD: AVG 0.300756 MAX 0.316984 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7236.54 LDB: =============== DONE WITH MIGRATION ================ 7236.54 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41770000 WRITING COORDINATES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41770000 -567.75 100.566 -134.982 100.566 -760.88 49.933 -134.982 49.933 -664.664 GPRESSURE: 41770000 -641.32 -59.7589 34.8985 151.995 -747.713 66.1051 -12.7791 19.0181 -610.656 PRESSAVG: 41770000 -46.9751 79.6157 40.4632 79.6157 25.3357 -40.7282 40.4632 -40.7282 -37.9452 GPRESSAVG: 41770000 -47.1707 80.8962 40.8105 79.6873 23.5194 -42.6027 43.0097 -39.9674 -38.1963 TIMING: 41770000 CPU: 7234.83, 0.00859521/step Wall: 7234.83, 0.00859521/step, 19.6496 hours remaining, 3808.742188 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: 41770000 1862.2456 10393.6915 6921.4568 85.7065 -67760.5634 -732.0633 0.0000 0.0000 21934.4762 -27295.0501 309.9672 -49229.5263 -27111.4675 310.9625 -664.4311 -666.5630 312232.0839 -19.8615 -20.6158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41770000 PRESSURE: 41770500 269.291 20.4432 -103.782 20.4432 156.948 -10.85 -103.782 -10.85 115.971 GPRESSURE: 41770500 267.927 -26.3097 -275.751 -64.172 364.569 60.0748 73.3164 148.692 -53.1361 PRESSAVG: 41770500 -31.4007 -13.5862 40.0036 -13.5862 33.4751 -33.7487 40.0036 -33.7487 -8.93821 GPRESSAVG: 41770500 -30.323 -14.3231 40.2422 -12.4635 34.037 -32.8163 41.9881 -31.8769 -10.1293 TIMING: 41770500 CPU: 7239.11, 0.00854567/step Wall: 7239.11, 0.00854567/step, 19.5352 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41770500 1874.0746 10151.2902 6876.9818 78.5192 -67786.3341 -636.5735 0.0000 0.0000 21874.8487 -27567.1929 309.1245 -49442.0417 -27397.3318 309.0474 180.7369 193.1200 311240.8190 -2.2880 -2.1384 PRESSURE: 41771000 -454.532 -9.92127 -120.962 -9.92127 -230.788 -269.916 -120.962 -269.916 -19.6655 GPRESSURE: 41771000 -393.673 60.1408 -402.825 -44.3403 -61.9856 -466.617 72.3747 -244.911 -168.838 PRESSAVG: 41771000 3.65465 -1.41377 8.92869 -1.41377 -80.0352 -18.8679 8.92869 -18.8679 -20.0071 GPRESSAVG: 41771000 3.19796 -3.80726 9.25439 -0.896599 -79.3681 -21.9618 7.32374 -18.3736 -20.1381 TIMING: 41771000 CPU: 7243.37, 0.00853267/step Wall: 7243.37, 0.00853267/step, 19.5043 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41771000 1829.6305 10328.6766 6847.7270 76.0435 -67868.9292 -627.2456 0.0000 0.0000 21735.9321 -27678.1651 307.1614 -49414.0972 -27507.7443 308.5440 -234.9950 -208.1656 311368.6059 -32.1292 -32.1028 PRESSURE: 41771500 117.188 38.1409 -409.892 38.1409 285.919 -191.014 -409.892 -191.014 -184.026 GPRESSURE: 41771500 -32.5963 60.3953 -310.012 -90.9253 287.843 -151.886 -172.422 -102.011 -8.52653 PRESSAVG: 41771500 -31.385 3.14965 48.9504 3.14965 11.598 -14.8874 48.9504 -14.8874 13.4646 GPRESSAVG: 41771500 -31.5026 5.37511 48.2719 2.17944 10.8299 -12.9931 47.8796 -17.6373 12.4398 TIMING: 41771500 CPU: 7247.69, 0.00864449/step Wall: 7247.69, 0.00864449/step, 19.7587 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41771500 1884.9916 10361.7259 6848.0221 84.5080 -68022.4479 -587.7579 0.0000 0.0000 22042.5025 -27388.4557 311.4937 -49430.9581 -27224.7519 309.6582 73.0271 82.2400 309786.3249 -2.1074 -2.7443 LDB: ============= START OF LOAD BALANCING ============== 7249.93 LDB: ============== END OF LOAD BALANCING =============== 7249.93 LDB: =============== DONE WITH MIGRATION ================ 7249.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7250.28 LDB: Largest compute 952 load 0.042381 is 14.0% of average load 0.302080 LDB: Average compute 0.010231 is 3.4% of average load 0.302080 LDB: TIME 7250.29 LOAD: AVG 0.30208 MAX 0.33675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7250.29 LOAD: AVG 0.30208 MAX 0.33675 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7250.29 LOAD: AVG 0.30208 MAX 0.318594 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7250.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7250.3 PRESSURE: 41772000 519.235 250.918 -1.19981 250.918 281.612 -288.92 -1.19981 -288.92 -384.79 GPRESSURE: 41772000 499.336 326.829 39.628 96.5744 329.03 -202.962 -135.837 -179.078 -374.391 PRESSAVG: 41772000 5.99993 26.9508 11.2749 26.9508 -65.2999 -33.9641 11.2749 -33.9641 -13.2572 GPRESSAVG: 41772000 6.14936 24.8057 12.1022 29.6806 -66.2059 -36.0693 11.9641 -33.1626 -13.3054 TIMING: 41772000 CPU: 7251.99, 0.00858879/step Wall: 7251.99, 0.00858879/step, 19.6302 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41772000 1892.1498 10309.4860 6857.9953 87.0497 -68129.2456 -537.0376 0.0000 0.0000 22068.5788 -27451.0237 311.8622 -49519.6025 -27266.3113 309.5411 138.6856 151.3251 309854.3179 -24.1857 -24.4540 PRESSURE: 41772500 420.172 154.781 -107.9 154.781 -105.382 -194.648 -107.9 -194.648 -457.57 GPRESSURE: 41772500 331.513 88.7694 -245.27 278.261 -42.7975 -155.387 -3.72278 -129.521 -432.532 PRESSAVG: 41772500 62.2097 127.745 29.5835 127.745 -53.3164 38.6178 29.5835 38.6178 -12.9845 GPRESSAVG: 41772500 63.085 127.904 26.4972 126.973 -50.1172 39.2006 29.5638 37.7426 -14.1274 TIMING: 41772500 CPU: 7256.27, 0.00855957/step Wall: 7256.27, 0.00855957/step, 19.5622 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41772500 1894.5285 10344.7284 6844.8677 89.1047 -67830.2280 -690.5613 0.0000 0.0000 22008.5876 -27338.9724 311.0145 -49347.5600 -27163.9683 309.3382 -47.5934 -47.9388 310203.4749 -1.3638 -0.3866 PRESSURE: 41773000 175.199 168.33 -263.426 168.33 199.64 91.0354 -263.426 91.0354 237.372 GPRESSURE: 41773000 124.725 176.583 -276.825 157.66 375.924 56.2112 -339.161 268.601 244.659 PRESSAVG: 41773000 20.0001 24.043 -38.1823 24.043 -2.25647 76.1234 -38.1823 76.1234 5.35332 GPRESSAVG: 41773000 18.0713 23.7879 -37.6762 25.2253 -1.26191 76.6831 -39.2393 76.413 7.92355 TIMING: 41773000 CPU: 7260.52, 0.00849947/step Wall: 7260.52, 0.00849947/step, 19.4236 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41773000 1900.5115 10362.3182 6837.5075 86.3127 -67564.8936 -612.9098 0.0000 0.0000 21914.4160 -27076.7375 309.6837 -48991.1535 -26912.9020 310.1152 204.0706 248.4361 310996.3785 7.6990 8.2443 LDB: ============= START OF LOAD BALANCING ============== 7263.6 LDB: ============== END OF LOAD BALANCING =============== 7263.61 LDB: =============== DONE WITH MIGRATION ================ 7263.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7263.96 LDB: Largest compute 952 load 0.039480 is 13.0% of average load 0.303617 LDB: Average compute 0.010219 is 3.4% of average load 0.303617 LDB: TIME 7263.97 LOAD: AVG 0.303617 MAX 0.330887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7263.97 LOAD: AVG 0.303617 MAX 0.330887 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7263.97 LOAD: AVG 0.303617 MAX 0.320061 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7263.97 LDB: =============== DONE WITH MIGRATION ================ 7263.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41773500 589.987 -115.228 251.79 -115.228 540.306 -275.663 251.79 -275.663 -6.79962 GPRESSURE: 41773500 452.464 32.8785 209.829 -182.435 758.931 -365.138 216.004 -306.901 47.3719 PRESSAVG: 41773500 -27.3575 45.9519 30.4847 45.9519 45.34 64.9795 30.4847 64.9795 4.45557 GPRESSAVG: 41773500 -25.7719 44.3834 31.0028 44.9842 44.031 65.5561 31.0055 64.5606 2.65748 TIMING: 41773500 CPU: 7264.84, 0.00864465/step Wall: 7264.84, 0.00864465/step, 19.7542 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41773500 1811.1183 10164.5170 6895.6608 73.0605 -67843.3750 -420.5966 0.0000 0.0000 21951.5189 -27368.0961 310.2080 -49319.6150 -27198.0401 309.8543 374.4976 419.5890 311490.9140 7.4794 6.9722 PRESSURE: 41774000 151.883 683.921 -100.627 683.921 624.187 -360.328 -100.627 -360.328 174.109 GPRESSURE: 41774000 107.854 458.815 -78.6094 437.137 541.287 -283.613 5.51247 -151.114 260.849 PRESSAVG: 41774000 9.51844 121.659 5.69142 121.659 -4.22056 15.4282 5.69142 15.4282 16.3007 GPRESSAVG: 41774000 9.79098 120.986 4.29503 118.931 -3.6556 16.3421 6.38778 13.8417 15.8297 TIMING: 41774000 CPU: 7269.13, 0.00857804/step Wall: 7269.13, 0.00857804/step, 19.6008 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41774000 1877.8381 10298.0434 6859.0199 88.7729 -68004.8117 -380.0856 0.0000 0.0000 21863.0581 -27398.1650 308.9579 -49261.2230 -27221.4245 309.0762 316.7266 303.3300 309671.1702 7.1995 7.3217 PRESSURE: 41774500 125.311 -78.152 235.84 -78.152 242.308 55.4842 235.84 55.4842 -82.8761 GPRESSURE: 41774500 33.8627 -5.04982 246.93 -93.8397 364.189 26.5189 163.736 -10.7724 -84.4871 PRESSAVG: 41774500 -39.8776 44.607 4.60008 44.607 75.4151 -51.1443 4.60008 -51.1443 -18.1278 GPRESSAVG: 41774500 -40.9379 43.591 5.48914 46.2604 75.5314 -52.1806 4.14493 -53.0828 -17.8112 TIMING: 41774500 CPU: 7273.48, 0.00870814/step Wall: 7273.48, 0.00870814/step, 19.8969 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41774500 1890.9686 10395.1197 6921.1445 82.9603 -68007.1651 -541.0712 0.0000 0.0000 21840.5155 -27417.5277 308.6394 -49258.0432 -27247.0694 309.5707 94.9142 104.5217 310170.9876 5.8033 5.5941 LDB: ============= START OF LOAD BALANCING ============== 7277.45 LDB: ============== END OF LOAD BALANCING =============== 7277.45 LDB: =============== DONE WITH MIGRATION ================ 7277.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7277.8 LDB: Largest compute 754 load 0.040919 is 13.5% of average load 0.302326 LDB: Average compute 0.010219 is 3.4% of average load 0.302326 LDB: TIME 7277.81 LOAD: AVG 0.302326 MAX 0.331475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7277.81 LOAD: AVG 0.302326 MAX 0.331475 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7277.81 LOAD: AVG 0.302326 MAX 0.318622 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7277.82 LDB: =============== DONE WITH MIGRATION ================ 7277.82 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41775000 WRITING COORDINATES TO RESTART FILE AT STEP 41775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41775000 -264.224 116.974 165.326 116.974 -247.486 -187.476 165.326 -187.476 470.117 GPRESSURE: 41775000 -184.115 71.3801 156.397 94.0563 -40.7058 -314.544 12.9665 107.465 289.051 PRESSAVG: 41775000 20.6444 63.2322 -62.5648 63.2322 26.1725 -25.441 -62.5648 -25.441 39.0805 GPRESSAVG: 41775000 19.943 65.1829 -63.3121 63.145 25.6324 -25.8606 -64.0804 -25.7268 37.228 TIMING: 41775000 CPU: 7277.83, 0.00869722/step Wall: 7277.83, 0.00869722/step, 19.8707 hours remaining, 3808.742188 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: 41775000 1867.3197 10268.2598 6893.3160 79.4767 -67847.3203 -576.4689 0.0000 0.0000 21501.7420 -27813.6751 303.8520 -49315.4171 -27641.5929 309.2210 -13.8640 21.4101 311354.7431 28.6325 27.6011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41775000 PRESSURE: 41775500 411.632 -255.053 249.61 -255.053 135.195 -142.801 249.61 -142.801 -200.267 GPRESSURE: 41775500 516.258 -156.257 286.855 -277.643 68.5035 -140.445 286.25 -155.987 -221.408 PRESSAVG: 41775500 -7.78367 65.8921 48.1643 65.8921 20.2004 2.53925 48.1643 2.53925 -0.211891 GPRESSAVG: 41775500 -6.4316 66.1372 47.4271 64.3002 20.0636 3.64971 49.4494 4.73839 -1.1171 TIMING: 41775500 CPU: 7282.17, 0.0086751/step Wall: 7282.17, 0.00867509/step, 19.819 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41775500 1927.6365 10306.2720 6868.4356 90.8026 -68048.4371 -671.7761 0.0000 0.0000 21902.3555 -27624.7110 309.5132 -49527.0666 -27454.7913 308.3069 115.5197 121.1179 310577.5905 4.0683 4.1716 PRESSURE: 41776000 -286.239 -296.572 -251.048 -296.572 669.409 121.148 -251.048 121.148 367.769 GPRESSURE: 41776000 -153.74 -261.638 -210.549 -188.912 698.094 163.052 -221.971 177.938 202.29 PRESSAVG: 41776000 -29.7428 39.8268 -10.575 39.8268 47.7665 -20.5251 -10.575 -20.5251 4.19405 GPRESSAVG: 41776000 -28.3357 38.9292 -7.65647 39.8088 47.2106 -19.6776 -10.1995 -22.6177 2.99299 TIMING: 41776000 CPU: 7286.45, 0.00856021/step Wall: 7286.45, 0.00856021/step, 19.5553 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41776000 1885.3691 10506.2482 6791.3486 84.9370 -67864.5435 -622.5104 0.0000 0.0000 21898.2218 -27320.9291 309.4548 -49219.1509 -27150.2146 309.6027 250.3128 248.8815 310427.5803 7.4059 7.2893 LDB: ============= START OF LOAD BALANCING ============== 7291.28 LDB: ============== END OF LOAD BALANCING =============== 7291.28 LDB: =============== DONE WITH MIGRATION ================ 7291.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7291.63 LDB: Largest compute 2889 load 0.040051 is 13.5% of average load 0.297281 LDB: Average compute 0.010231 is 3.4% of average load 0.297281 LDB: TIME 7291.63 LOAD: AVG 0.297281 MAX 0.33424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7291.63 LOAD: AVG 0.297281 MAX 0.33424 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7291.64 LOAD: AVG 0.297281 MAX 0.313321 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7291.64 LDB: =============== DONE WITH MIGRATION ================ 7291.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41776500 108.286 -84.3139 -123.68 -84.3139 339.443 -52.2667 -123.68 -52.2667 858.265 GPRESSURE: 41776500 33.9925 -134.99 -76.1111 -240.483 406.059 -157.047 -96.7527 -27.2634 895.128 PRESSAVG: 41776500 -15.0782 -5.90086 -59.4186 -5.90086 16.7268 22.8975 -59.4186 22.8975 6.96006 GPRESSAVG: 41776500 -15.6579 -5.14122 -59.9444 -6.23733 16.4753 21.1274 -60.0378 22.0009 8.53731 TIMING: 41776500 CPU: 7290.75, 0.00860308/step Wall: 7290.75, 0.00860308/step, 19.6521 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41776500 1811.9678 10332.7809 6845.5627 93.7277 -67843.7091 -661.4298 0.0000 0.0000 21819.3181 -27601.7817 308.3398 -49421.0998 -27431.2763 308.9799 435.3312 445.0599 310303.9452 2.8696 3.1182 PRESSURE: 41777000 125.849 -443.388 273.099 -443.388 153.423 -193.047 273.099 -193.047 186.693 GPRESSURE: 41777000 62.427 -141.481 133.687 -380.317 307.951 -437.921 290.507 -113.577 171.876 PRESSAVG: 41777000 -6.91848 -10.1641 -118.587 -10.1641 -30.8569 -34.6413 -118.587 -34.6413 3.64399 GPRESSAVG: 41777000 -8.38619 -9.70931 -117.57 -11.5189 -30.825 -34.5072 -119.107 -33.9268 4.64172 TIMING: 41777000 CPU: 7294.97, 0.0084428/step Wall: 7294.97, 0.0084428/step, 19.2848 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41777000 1804.7736 10228.3021 6847.6243 82.2038 -67901.2072 -492.1631 0.0000 0.0000 21934.6505 -27495.8160 309.9696 -49430.4665 -27316.2727 308.8675 155.3217 180.7513 310905.8574 -11.3771 -11.5232 PRESSURE: 41777500 331.213 -277.013 178.65 -277.013 254.35 71.2806 178.65 71.2806 -238.21 GPRESSURE: 41777500 290.065 -157.334 -40.9276 -177.616 190.208 163.943 250.699 44.2219 -69.3287 PRESSAVG: 41777500 22.4717 -21.4237 -4.4671 -21.4237 -9.78123 -58.8337 -4.4671 -58.8337 14.4176 GPRESSAVG: 41777500 22.7804 -24.3597 -4.06025 -22.8616 -9.66873 -57.3386 -3.26683 -60.0933 16.7545 TIMING: 41777500 CPU: 7299.23, 0.00850681/step Wall: 7299.23, 0.00850681/step, 19.4298 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41777500 1875.6893 10375.0753 6859.8614 87.2714 -67456.9937 -745.9045 0.0000 0.0000 21899.6879 -27105.3130 309.4755 -49005.0009 -26937.2310 310.1268 115.7846 136.9813 311211.6369 9.0360 9.9554 LDB: ============= START OF LOAD BALANCING ============== 7304.85 LDB: ============== END OF LOAD BALANCING =============== 7304.85 LDB: =============== DONE WITH MIGRATION ================ 7304.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7305.2 LDB: Largest compute 754 load 0.039976 is 13.1% of average load 0.305712 LDB: Average compute 0.010232 is 3.3% of average load 0.305712 LDB: TIME 7305.2 LOAD: AVG 0.305712 MAX 0.336147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7305.2 LOAD: AVG 0.305712 MAX 0.336147 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7305.21 LOAD: AVG 0.305712 MAX 0.321952 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7305.21 LDB: =============== DONE WITH MIGRATION ================ 7305.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41778000 384.283 417.616 194.535 417.616 209.885 -286.85 194.535 -286.85 585.544 GPRESSURE: 41778000 327.11 317.638 2.15237 441.91 432.999 -207.734 198.936 -157.255 501.101 PRESSAVG: 41778000 34.8878 69.5038 -40.8429 69.5038 -55.2302 -15.5856 -40.8429 -15.5856 -6.44748 GPRESSAVG: 41778000 34.3038 69.4714 -40.6273 69.9072 -54.7423 -14.012 -44.2388 -16.6347 -6.60153 TIMING: 41778000 CPU: 7303.49, 0.00853154/step Wall: 7303.49, 0.00853153/step, 19.4851 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41778000 1846.9326 10161.8063 6899.8000 89.3892 -67578.8144 -550.6515 0.0000 0.0000 22096.3671 -27035.1707 312.2549 -49131.5378 -26869.0766 311.4983 393.2371 420.4032 310965.2565 -8.9300 -9.0133 PRESSURE: 41778500 -104.329 -294.815 112.742 -294.815 95.0298 -92.5292 112.742 -92.5292 -693.606 GPRESSURE: 41778500 -160.544 -207.812 45.8595 34.9936 123.694 45.2474 124.154 51.2709 -632.43 PRESSAVG: 41778500 -52.3602 14.646 -38.2116 14.646 -20.0962 -41.9673 -38.2116 -41.9673 12.1045 GPRESSAVG: 41778500 -53.031 14.8982 -39.5871 15.8778 -18.7566 -41.5598 -38.1642 -44.1406 11.3681 TIMING: 41778500 CPU: 7307.73, 0.00846558/step Wall: 7307.73, 0.00846558/step, 19.3333 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41778500 1926.4096 10225.9337 6892.5248 81.6345 -67367.1669 -822.2196 0.0000 0.0000 22082.4737 -26980.4103 312.0586 -49062.8840 -26806.7779 311.4853 -234.3020 -223.0935 311515.3475 -20.1173 -20.1398 PRESSURE: 41779000 -201.321 187.223 -385.575 187.223 825.203 90.4262 -385.575 90.4262 380.874 GPRESSURE: 41779000 -203.354 -96.6128 -224.349 94.6058 805.962 371.507 -228.546 169.795 477.413 PRESSAVG: 41779000 35.4711 50.2159 -9.61185 50.2159 3.70914 -39.4609 -9.61185 -39.4609 1.4887 GPRESSAVG: 41779000 36.6744 50.1903 -9.13698 50.3826 4.96329 -38.64 -9.58236 -41.154 3.35085 TIMING: 41779000 CPU: 7311.94, 0.00842278/step Wall: 7311.94, 0.00842278/step, 19.2344 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41779000 1883.6150 10310.2793 6873.5536 93.1549 -67444.2125 -707.3280 0.0000 0.0000 21951.8272 -27039.1104 310.2124 -48990.9376 -26856.1780 312.0117 334.9186 360.0070 311779.4355 13.5563 14.9962 PRESSURE: 41779500 -138.512 -77.7981 -20.0539 -77.7981 -382.5 -183.541 -20.0539 -183.541 121.087 GPRESSURE: 41779500 -265.134 -55.526 24.645 -236.737 -114.092 -134.07 32.4456 -229.508 69.8224 PRESSAVG: 41779500 8.45225 -16.572 -31.0898 -16.572 43.1887 43.0642 -31.0898 43.0642 32.2745 GPRESSAVG: 41779500 10.7206 -16.5311 -33.1006 -16.9326 42.1388 41.8345 -30.4436 45.1431 31.5954 TIMING: 41779500 CPU: 7316.18, 0.00847883/step Wall: 7316.18, 0.00847883/step, 19.3612 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41779500 1865.9223 10253.0881 6859.7313 85.2076 -67839.5909 -540.9157 0.0000 0.0000 22184.4581 -27132.0992 313.4998 -49316.5573 -26955.2635 311.0840 -133.3082 -103.1344 310656.9071 27.9718 28.1516 LDB: ============= START OF LOAD BALANCING ============== 7318.42 LDB: ============== END OF LOAD BALANCING =============== 7318.42 LDB: =============== DONE WITH MIGRATION ================ 7318.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7318.77 LDB: Largest compute 138 load 0.038274 is 12.7% of average load 0.302211 LDB: Average compute 0.010182 is 3.4% of average load 0.302211 LDB: TIME 7318.77 LOAD: AVG 0.302211 MAX 0.330909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7318.77 LOAD: AVG 0.302211 MAX 0.330909 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7318.77 LOAD: AVG 0.302211 MAX 0.3187 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7318.78 LDB: =============== DONE WITH MIGRATION ================ 7318.78 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41780000 WRITING COORDINATES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41780000 -487.506 -11.6645 137.296 -11.6645 -49.3744 -48.6122 137.296 -48.6122 73.3132 GPRESSURE: 41780000 -428.203 -155.408 113.735 114.034 -136.956 93.8028 15.9751 57.9911 115.994 PRESSAVG: 41780000 -51.1916 -26.7447 -47.3233 -26.7447 32.8482 2.8386 -47.3233 2.8386 -7.09608 GPRESSAVG: 41780000 -53.1343 -26.0204 -47.8774 -26.5213 31.5364 2.57857 -48.1465 3.13117 -8.15113 TIMING: 41780000 CPU: 7320.43, 0.00850528/step Wall: 7320.43, 0.00850528/step, 19.4204 hours remaining, 3808.742188 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: 41780000 1881.4551 10303.4320 6877.9704 96.6532 -67764.8105 -672.6619 0.0000 0.0000 22055.8320 -27222.1298 311.6821 -49277.9618 -27039.1715 311.0925 -154.5225 -149.7217 311506.6333 -8.4798 -9.9164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41780000 PRESSURE: 41780500 450.591 -119.518 404.219 -119.518 -107.1 52.3267 404.219 52.3267 -318.363 GPRESSURE: 41780500 444.749 22.8185 278.854 -76.766 9.74416 309.687 500.356 -164.676 -416.581 PRESSAVG: 41780500 -67.7866 37.1526 -11.5235 37.1526 53.3974 6.72177 -11.5235 6.72177 14.6646 GPRESSAVG: 41780500 -66.0152 37.1686 -11.3703 35.2623 53.8083 7.55457 -10.1701 6.54925 15.6449 TIMING: 41780500 CPU: 7324.7, 0.00855066/step Wall: 7324.7, 0.00855066/step, 19.5228 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41780500 1878.3597 10477.4792 6873.0517 83.2209 -67716.5169 -614.1222 0.0000 0.0000 21812.7897 -27205.7380 308.2475 -49018.5277 -27030.9131 310.6629 8.3761 12.6375 311994.1926 0.0918 1.1460 PRESSURE: 41781000 60.1287 347.366 60.153 347.366 672.962 23.9748 60.153 23.9748 471.116 GPRESSURE: 41781000 313.756 382.821 -92.4868 356.808 571.602 142.111 43.6536 121.929 404.128 PRESSAVG: 41781000 -44.3048 30.9556 -15.3769 30.9556 38.439 8.70002 -15.3769 8.70002 12.2603 GPRESSAVG: 41781000 -44.8827 30.618 -15.3514 30.5733 37.8605 9.32529 -18.2772 6.68443 13.5104 TIMING: 41781000 CPU: 7328.95, 0.00850057/step Wall: 7328.95, 0.00850057/step, 19.4073 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41781000 1855.5248 10356.6413 6826.6399 81.3318 -67977.2211 -529.7679 0.0000 0.0000 21944.4445 -27442.4067 310.1080 -49386.8512 -27273.1685 310.5863 401.4022 429.8286 310697.5927 2.1315 2.1627 LDB: ============= START OF LOAD BALANCING ============== 7332.03 LDB: ============== END OF LOAD BALANCING =============== 7332.03 LDB: =============== DONE WITH MIGRATION ================ 7332.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7332.38 LDB: Largest compute 128 load 0.039335 is 12.9% of average load 0.304527 LDB: Average compute 0.010231 is 3.4% of average load 0.304527 LDB: TIME 7332.39 LOAD: AVG 0.304527 MAX 0.33312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7332.39 LOAD: AVG 0.304527 MAX 0.33312 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7332.39 LOAD: AVG 0.304527 MAX 0.321218 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7332.4 LDB: =============== DONE WITH MIGRATION ================ 7332.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41781500 -177.55 -169.948 -51.5003 -169.948 323.497 132.831 -51.5003 132.831 -188.085 GPRESSURE: 41781500 -24.5802 -171.33 -60.5286 -332.749 193.833 97.0783 -150.005 45.2339 -197.588 PRESSAVG: 41781500 -30.8749 -3.87276 1.83394 -3.87276 91.1056 32.9828 1.83394 32.9828 13.993 GPRESSAVG: 41781500 -30.9709 -3.24472 2.83574 -4.89483 92.0232 30.1417 3.60315 33.2861 12.9449 TIMING: 41781500 CPU: 7333.2, 0.00849679/step Wall: 7333.2, 0.00849679/step, 19.3975 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41781500 1835.6128 10396.8269 6840.7410 80.0894 -67528.4089 -737.3874 0.0000 0.0000 21782.2282 -27330.2979 307.8157 -49112.5261 -27159.9701 309.4032 -14.0460 -9.4452 311620.9970 24.7412 24.6657 PRESSURE: 41782000 327.866 -123.786 161.88 -123.786 569.322 207.883 161.88 207.883 -540.138 GPRESSURE: 41782000 486.634 -108.776 -109.518 -207.886 454.735 198.873 243.792 258.736 -456.832 PRESSAVG: 41782000 -0.675559 11.4511 13.034 11.4511 41.3724 -9.04312 13.034 -9.04312 -6.93241 GPRESSAVG: 41782000 -1.70548 9.72722 13.6792 11.1681 40.0585 -7.29247 11.0323 -9.47391 -6.7177 TIMING: 41782000 CPU: 7337.47, 0.00852897/step Wall: 7337.47, 0.00852897/step, 19.4698 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41782000 1842.1684 10303.9949 6877.0115 80.6934 -67735.7418 -748.0213 0.0000 0.0000 21935.1757 -27444.7192 309.9770 -49379.8949 -27271.0164 309.3478 119.0167 161.5124 310458.1726 11.2548 10.5451 PRESSURE: 41782500 397.945 175.411 -525.635 175.411 305.233 88.8733 -525.635 88.8733 437.033 GPRESSURE: 41782500 441.017 284.49 -608.436 33.2907 349.223 58.0474 -442.145 216.92 401.375 PRESSAVG: 41782500 58.7948 53.9069 1.40232 53.9069 29.68 -5.66637 1.40232 -5.66637 -16.9828 GPRESSAVG: 41782500 60.7344 54.4061 1.75237 56.898 28.8269 -6.62953 2.60098 -3.56042 -18.4199 TIMING: 41782500 CPU: 7341.75, 0.00857117/step Wall: 7341.75, 0.00857117/step, 19.5649 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41782500 1840.2366 10322.0008 6887.6714 85.0931 -68058.4237 -499.3883 0.0000 0.0000 22082.2386 -27340.5717 312.0553 -49422.8102 -27166.8936 309.8336 380.0700 397.2050 309260.1650 23.8307 23.7138 LDB: ============= START OF LOAD BALANCING ============== 7345.7 LDB: ============== END OF LOAD BALANCING =============== 7345.7 LDB: =============== DONE WITH MIGRATION ================ 7345.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7346.05 LDB: Largest compute 754 load 0.038178 is 12.8% of average load 0.297157 LDB: Average compute 0.010216 is 3.4% of average load 0.297157 LDB: TIME 7346.05 LOAD: AVG 0.297157 MAX 0.347078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7346.05 LOAD: AVG 0.297157 MAX 0.347078 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7346.05 LOAD: AVG 0.297157 MAX 0.313141 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7346.06 LDB: =============== DONE WITH MIGRATION ================ 7346.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41783000 -192.37 -5.37887 234.947 -5.37887 -41.1871 95.3786 234.947 95.3786 191.16 GPRESSURE: 41783000 -39.8892 -28.9737 143.979 -132.061 -8.12978 41.7501 485.423 26.035 73.7563 PRESSAVG: 41783000 -13.5324 -59.0477 -12.6064 -59.0477 17.7376 0.703963 -12.6064 0.703963 -1.43616 GPRESSAVG: 41783000 -13.3704 -60.1308 -13.954 -58.9126 16.3297 -0.308207 -11.5439 2.14635 -1.47895 TIMING: 41783000 CPU: 7346.01, 0.00850416/step Wall: 7346.01, 0.00850416/step, 19.4107 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41783000 1838.6279 10338.7626 6945.3246 90.3892 -67649.6180 -706.1540 0.0000 0.0000 21947.9908 -27194.6769 310.1581 -49142.6677 -27037.7994 309.8646 -14.1323 8.5791 310227.6556 0.9230 0.4935 PRESSURE: 41783500 -477.863 -275.73 -277.137 -275.73 -140.727 67.9138 -277.137 67.9138 -55.7674 GPRESSURE: 41783500 -312.336 -344.286 -225.472 -332.027 -109.636 63.3428 -333.796 161.469 -177.513 PRESSAVG: 41783500 38.1902 -19.2887 -38.1267 -19.2887 -8.2158 2.11735 -38.1267 2.11735 -16.1448 GPRESSAVG: 41783500 37.5597 -16.7559 -38.5377 -17.9099 -7.28813 0.76998 -39.0249 2.79482 -14.894 TIMING: 41783500 CPU: 7350.27, 0.00853204/step Wall: 7350.27, 0.00853204/step, 19.4732 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41783500 1891.9052 10418.1696 6850.2004 89.3540 -67597.8385 -763.1005 0.0000 0.0000 21987.3165 -27123.9934 310.7139 -49111.3099 -26958.4132 310.5858 -224.7858 -199.8285 310670.9084 4.6099 5.1259 PRESSURE: 41784000 -128.01 -115.507 -411.561 -115.507 485.223 298.895 -411.561 298.895 -491.925 GPRESSURE: 41784000 -127.872 -174.115 -347.979 -175.051 440.569 447.719 -461.172 158.383 -465.539 PRESSAVG: 41784000 16.87 -72.5332 15.2328 -72.5332 47.4983 -6.51491 15.2328 -6.51491 5.86189 GPRESSAVG: 41784000 16.0407 -72.1851 14.4013 -75.2994 47.1199 -6.67136 13.377 -5.42277 7.01565 TIMING: 41784000 CPU: 7354.51, 0.00847569/step Wall: 7354.51, 0.00847569/step, 19.3434 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41784000 1849.7832 10387.5696 6829.2856 85.8272 -67762.2096 -653.7319 0.0000 0.0000 21981.0186 -27282.4573 310.6249 -49263.4759 -27109.2205 309.8742 -44.9042 -50.9472 310229.3304 23.4101 23.3921 LDB: ============= START OF LOAD BALANCING ============== 7359.29 LDB: ============== END OF LOAD BALANCING =============== 7359.29 LDB: =============== DONE WITH MIGRATION ================ 7359.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7359.64 LDB: Largest compute 754 load 0.043118 is 14.3% of average load 0.301531 LDB: Average compute 0.010221 is 3.4% of average load 0.301531 LDB: TIME 7359.64 LOAD: AVG 0.301531 MAX 0.327019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7359.65 LOAD: AVG 0.301531 MAX 0.327019 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7359.65 LOAD: AVG 0.301531 MAX 0.317938 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7359.65 LDB: =============== DONE WITH MIGRATION ================ 7359.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41784500 -788.879 175.729 232.248 175.729 -430.157 -100.73 232.248 -100.73 -96.6319 GPRESSURE: 41784500 -602.934 162.141 99.3921 115.093 -473.903 102.838 227.307 31.8134 -143.446 PRESSAVG: 41784500 -31.09 21.8322 0.59725 21.8322 -7.20249 -36.4322 0.59725 -36.4322 -26.3332 GPRESSAVG: 41784500 -31.7939 24.6973 1.93112 23.1604 -8.25225 -36.3486 -0.0279689 -38.5099 -26.1063 TIMING: 41784500 CPU: 7358.79, 0.00855679/step Wall: 7358.79, 0.00855679/step, 19.5273 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41784500 1861.6232 10259.2408 6870.2927 83.0817 -67817.7562 -685.6209 0.0000 0.0000 22069.5634 -27359.5754 311.8761 -49429.1387 -27186.6397 309.1763 -438.5557 -406.7611 311178.0354 -21.5419 -22.0508 WRITING COORDINATES TO DCD FILE AT STEP 41785000 WRITING COORDINATES TO RESTART FILE AT STEP 41785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41785000 493.273 129.213 121.634 129.213 -72.347 78.5365 121.634 78.5365 -36.1869 GPRESSURE: 41785000 315.861 60.6976 109.315 34.1392 28.0582 -170.766 18.7813 242.197 187.578 PRESSAVG: 41785000 11.2791 -14.2989 25.6795 -14.2989 40.0284 -71.6932 25.6795 -71.6932 23.5739 GPRESSAVG: 41785000 13.1214 -15.1504 25.0946 -13.0893 40.2308 -73.8829 27.8574 -69.6649 21.7331 TIMING: 41785000 CPU: 7363.16, 0.00874564/step Wall: 7363.16, 0.00874564/step, 19.9571 hours remaining, 3808.742188 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: 41785000 1890.9926 10359.7615 6815.2740 81.2593 -67621.0099 -719.1632 0.0000 0.0000 21952.5936 -27240.2921 310.2232 -49192.8857 -27074.7828 310.2928 128.2462 177.1657 310658.6281 24.9604 25.0284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41785000 PRESSURE: 41785500 -128.457 -592.024 -443.328 -592.024 417.693 214.211 -443.328 214.211 -372.276 GPRESSURE: 41785500 -43.8817 -420.515 -525.22 -420.714 373.826 365.789 -428.283 234.419 -328.191 PRESSAVG: 41785500 26.5839 -13.7547 15.7974 -13.7547 -12.9431 -41.7629 15.7974 -41.7629 -43.2176 GPRESSAVG: 41785500 26.7351 -11.9586 14.381 -11.4773 -12.3642 -39.3438 15.9306 -44.1275 -43.4895 TIMING: 41785500 CPU: 7367.44, 0.00855961/step Wall: 7367.44, 0.00855961/step, 19.5314 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41785500 1914.1287 10364.6852 6854.4132 88.6248 -67801.4978 -687.1231 0.0000 0.0000 21917.0510 -27349.7181 309.7209 -49266.7691 -27175.9677 310.1850 -27.6797 0.5845 310373.5973 -9.8590 -9.7062 LDB: ============= START OF LOAD BALANCING ============== 7373.07 LDB: ============== END OF LOAD BALANCING =============== 7373.07 LDB: =============== DONE WITH MIGRATION ================ 7373.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7373.41 LDB: Largest compute 754 load 0.041334 is 13.9% of average load 0.298191 LDB: Average compute 0.010250 is 3.4% of average load 0.298191 LDB: TIME 7373.42 LOAD: AVG 0.298191 MAX 0.3256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7373.42 LOAD: AVG 0.298191 MAX 0.3256 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7373.42 LOAD: AVG 0.298191 MAX 0.314356 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7373.43 LDB: =============== DONE WITH MIGRATION ================ 7373.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 41786000 -150.285 -32.3663 101.249 -32.3663 181.597 400.339 101.249 400.339 50.6406 GPRESSURE: 41786000 -160.825 183.768 227.602 19.7312 71.1305 311.3 -130.797 423.422 139.584 PRESSAVG: 41786000 22.3219 34.8154 21.9709 34.8154 -42.58 -54.4237 21.9709 -54.4237 -2.97639 GPRESSAVG: 41786000 22.0754 37.296 22.7499 35.3176 -45.8547 -56.1616 21.59 -53.7804 -4.96586 TIMING: 41786000 CPU: 7371.7, 0.00851742/step Wall: 7371.7, 0.00851742/step, 19.4339 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41786000 1859.9243 10208.1193 6855.7520 78.4291 -67571.8376 -756.7991 0.0000 0.0000 21959.6856 -27366.7264 310.3234 -49326.4120 -27188.5315 309.6185 27.3176 16.6298 310914.3425 -7.7448 -9.5817 PRESSURE: 41786500 -551.793 -32.0847 -177.234 -32.0847 -102.557 -222.052 -177.234 -222.052 -306.908 GPRESSURE: 41786500 -400.669 -150.559 -78.5845 -40.2703 -300.217 -310.495 -92.0214 -314.365 -187.225 PRESSAVG: 41786500 -3.92484 22.4387 5.15784 22.4387 -27.3692 28.6071 5.15784 28.6071 -0.993427 GPRESSAVG: 41786500 -3.72379 20.4984 5.2061 22.0571 -26.6719 27.9562 3.7116 29.8751 -1.61844 TIMING: 41786500 CPU: 7375.97, 0.00853617/step Wall: 7375.97, 0.00853617/step, 19.4755 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41786500 1924.2803 10393.6657 6864.7176 83.8332 -67773.5182 -579.0460 0.0000 0.0000 22123.8523 -26962.2151 312.6433 -49086.0674 -26792.6573 311.2772 -320.4191 -296.0371 310692.2405 -10.7625 -10.6714 PRESSURE: 41787000 -413.62 -234.527 214.444 -234.527 -363.639 236.835 214.444 236.835 273.261 GPRESSURE: 41787000 -390.835 -237.607 169.721 -42.7696 -231.417 62.1105 260.971 212.297 215.588 PRESSAVG: 41787000 -36.3008 34.6119 53.1784 34.6119 35.2711 6.94273 53.1784 6.94273 -18.9428 GPRESSAVG: 41787000 -37.4335 33.1199 52.1593 34.6745 37.0784 8.5843 53.1217 5.79914 -19.252 TIMING: 41787000 CPU: 7380.29, 0.00865028/step Wall: 7380.29, 0.00865028/step, 19.7346 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41787000 1911.7029 10387.7695 6810.2562 89.8304 -67293.7100 -913.9753 0.0000 0.0000 22141.5694 -26866.5568 312.8937 -49008.1263 -26691.2450 312.2396 -167.9994 -135.5548 309687.2926 -6.6575 -6.5357 PRESSURE: 41787500 -198.224 74.3128 134.76 74.3128 -193.353 -267.789 134.76 -267.789 -53.0736 GPRESSURE: 41787500 -203.399 -71.786 151.971 211.877 -164.543 -306.439 -36.4714 -196.187 11.1985 PRESSAVG: 41787500 -64.6052 -41.8027 39.446 -41.8027 67.2664 -62.4152 39.446 -62.4152 -15.1376 GPRESSAVG: 41787500 -63.8558 -40.6063 37.7183 -41.2445 66.6234 -61.4177 38.1885 -62.5849 -15.478 TIMING: 41787500 CPU: 7384.55, 0.00852436/step Wall: 7384.55, 0.00852436/step, 19.4462 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41787500 1836.9740 10316.1550 6864.7256 80.5005 -67748.1676 -634.3789 0.0000 0.0000 22155.5096 -27128.6818 313.0907 -49284.1914 -26950.0656 311.1167 -148.2169 -118.9145 309623.8687 -4.1588 -4.2368 LDB: ============= START OF LOAD BALANCING ============== 7386.79 LDB: ============== END OF LOAD BALANCING =============== 7386.79 LDB: =============== DONE WITH MIGRATION ================ 7386.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7387.13 LDB: Largest compute 138 load 0.038403 is 12.9% of average load 0.298132 LDB: Average compute 0.010254 is 3.4% of average load 0.298132 LDB: TIME 7387.13 LOAD: AVG 0.298132 MAX 0.320366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7387.13 LOAD: AVG 0.298132 MAX 0.320366 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7387.14 LOAD: AVG 0.298132 MAX 0.314148 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7387.14 LDB: =============== DONE WITH MIGRATION ================ 7387.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41788000 -506.686 15.2568 -18.4327 15.2568 458.874 289.171 -18.4327 289.171 139.993 GPRESSURE: 41788000 -305.686 -4.08216 150.678 -212.694 346.124 300.15 -23.9388 377.256 92.5039 PRESSAVG: 41788000 2.95964 21.5315 -46.5527 21.5315 0.744786 -65.3297 -46.5527 -65.3297 -4.91743 GPRESSAVG: 41788000 6.35469 20.9562 -46.2604 21.3821 -0.557733 -66.8803 -45.8407 -63.7183 -5.19814 TIMING: 41788000 CPU: 7388.82, 0.00852593/step Wall: 7388.82, 0.00852593/step, 19.4486 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41788000 1826.3536 10338.1660 6895.2579 87.7129 -67703.7095 -759.3519 0.0000 0.0000 21994.0455 -27321.5255 310.8090 -49315.5710 -27147.6625 310.7079 30.7268 44.3139 310577.2591 -0.4043 0.1996 PRESSURE: 41788500 2.07902 278.327 -148.595 278.327 -355.888 357.368 -148.595 357.368 262.646 GPRESSURE: 41788500 -1.78062 242.577 -98.9944 47.1374 -299.201 160.593 -56.3874 363.024 258.981 PRESSAVG: 41788500 27.99 30.9067 -56.6532 30.9067 -21.3078 9.73974 -56.6532 9.73974 -24.3464 GPRESSAVG: 41788500 28.5557 31.6859 -55.2839 30.8227 -22.7893 8.62691 -55.5645 9.46908 -25.5987 TIMING: 41788500 CPU: 7393.07, 0.00850703/step Wall: 7393.07, 0.00850703/step, 19.4043 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41788500 1864.7175 10449.5989 6902.0680 94.2887 -67848.3247 -630.9522 0.0000 0.0000 21799.1164 -27369.4873 308.0543 -49168.6037 -27203.4415 310.6929 -30.3877 -14.0004 310316.2926 -5.8881 -6.6108 PRESSURE: 41789000 -141.249 331.818 -146.127 331.818 -183.167 137.589 -146.127 137.589 180.638 GPRESSURE: 41789000 -261.7 30.1976 -0.563166 273.022 -100.315 50.6944 -21.2803 72.9915 299.947 PRESSAVG: 41789000 30.1596 64.079 20.9702 64.079 -16.5234 -11.7184 20.9702 -11.7184 11.0672 GPRESSAVG: 41789000 28.7519 63.815 22.5618 63.5481 -19.6226 -10.6525 19.9391 -11.862 11.5757 TIMING: 41789000 CPU: 7397.31, 0.00848451/step Wall: 7397.31, 0.00848451/step, 19.3518 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41789000 1838.5290 10468.7759 6829.3673 74.6081 -67765.9831 -618.7115 0.0000 0.0000 21886.4297 -27286.9846 309.2882 -49173.4143 -27117.2271 310.4232 -47.9261 -20.6893 311800.1191 8.2345 6.9017 LDB: ============= START OF LOAD BALANCING ============== 7400.42 LDB: ============== END OF LOAD BALANCING =============== 7400.42 LDB: =============== DONE WITH MIGRATION ================ 7400.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7400.77 LDB: Largest compute 131 load 0.039539 is 13.4% of average load 0.295962 LDB: Average compute 0.010169 is 3.4% of average load 0.295962 LDB: TIME 7400.77 LOAD: AVG 0.295962 MAX 0.327541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7400.77 LOAD: AVG 0.295962 MAX 0.327541 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7400.78 LOAD: AVG 0.295962 MAX 0.312091 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7400.78 LDB: =============== DONE WITH MIGRATION ================ 7400.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41789500 -442.475 -79.401 35.0656 -79.401 85.4806 -219.279 35.0656 -219.279 -136.175 GPRESSURE: 41789500 -458.13 -244.245 -10.0865 -33.7006 110.283 -105.078 -17.4964 -156.171 -118.65 PRESSAVG: 41789500 -34.4978 -14.1766 2.36076 -14.1766 -7.58665 -73.8259 2.36076 -73.8259 -10.8345 GPRESSAVG: 41789500 -34.5076 -13.219 2.44456 -11.5692 -7.26821 -73.5273 0.356468 -73.2068 -11.509 TIMING: 41789500 CPU: 7401.63, 0.00863672/step Wall: 7401.63, 0.00863672/step, 19.6977 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41789500 1874.3232 10402.9094 6867.6116 86.8553 -67458.7831 -903.7308 0.0000 0.0000 21941.8141 -27189.0004 310.0709 -49130.8145 -27010.3623 310.2138 -164.3896 -155.4989 311866.1100 -17.6396 -17.7616 WRITING COORDINATES TO DCD FILE AT STEP 41790000 WRITING COORDINATES TO RESTART FILE AT STEP 41790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41790000 23.7068 -102.891 123.661 -102.891 258.408 52.1732 123.661 52.1732 378.876 GPRESSURE: 41790000 271.615 -201.057 138.5 -91.3899 183.218 42.5228 100.433 -38.7852 255.565 PRESSAVG: 41790000 32.7451 -19.7088 17.7811 -19.7088 -27.8665 -29.1412 17.7811 -29.1412 8.83256 GPRESSAVG: 41790000 32.5112 -18.228 17.9494 -21.5273 -28.0911 -30.452 17.9494 -30.8601 9.26543 TIMING: 41790000 CPU: 7405.92, 0.00856782/step Wall: 7405.92, 0.00856782/step, 19.5394 hours remaining, 3808.742188 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: 41790000 1868.2789 10497.6280 6830.4906 88.0512 -67760.0377 -604.8119 0.0000 0.0000 22051.5993 -27028.8016 311.6223 -49080.4009 -26849.8683 311.2846 220.3301 236.7994 311026.0997 4.5704 4.5618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41790000 PRESSURE: 41790500 -214.519 -3.43126 -141.417 -3.43126 185.236 93.2913 -141.417 93.2913 340.877 GPRESSURE: 41790500 -151.749 -8.32728 -147.539 183.578 206.16 212.757 33.1362 -72.9447 339.079 PRESSAVG: 41790500 13.4338 62.1926 -34.4691 62.1926 -1.16465 84.3853 -34.4691 84.3853 3.75356 GPRESSAVG: 41790500 13.9543 62.7411 -34.0214 62.0091 -0.216767 83.464 -34.3716 83.1518 3.24906 TIMING: 41790500 CPU: 7410.19, 0.00855943/step Wall: 7410.19, 0.00855943/step, 19.5191 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41790500 1848.3919 10295.3224 6892.6347 75.9089 -67791.8341 -630.7172 0.0000 0.0000 22067.5147 -27242.7787 311.8472 -49310.2934 -27073.3985 311.1996 103.8643 131.1633 310322.4805 5.3409 5.6622 LDB: ============= START OF LOAD BALANCING ============== 7414.14 LDB: ============== END OF LOAD BALANCING =============== 7414.14 LDB: =============== DONE WITH MIGRATION ================ 7414.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7414.48 LDB: Largest compute 754 load 0.041631 is 14.0% of average load 0.296514 LDB: Average compute 0.010201 is 3.4% of average load 0.296514 LDB: TIME 7414.48 LOAD: AVG 0.296514 MAX 0.331424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7414.48 LOAD: AVG 0.296514 MAX 0.331424 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7414.48 LOAD: AVG 0.296514 MAX 0.312452 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7414.49 LDB: =============== DONE WITH MIGRATION ================ 7414.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41791000 -506.563 -88.6879 -188.615 -88.6879 -252.492 343.924 -188.615 343.924 211.317 GPRESSURE: 41791000 -481.305 -43.4745 -216.087 -284.945 -147.333 423.911 -143.377 232.685 160.965 PRESSAVG: 41791000 6.01351 -24.1047 -13.8634 -24.1047 28.6904 -3.19332 -13.8634 -3.19332 5.98204 GPRESSAVG: 41791000 5.83818 -25.7424 -13.5884 -24.4773 30.6845 -4.99497 -14.1812 -0.969073 3.56144 TIMING: 41791000 CPU: 7414.46, 0.00852777/step Wall: 7414.46, 0.00852776/step, 19.4457 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41791000 1904.8174 10299.6027 6854.4220 96.1726 -67766.7200 -665.2733 0.0000 0.0000 22022.8356 -27254.1431 311.2158 -49276.9787 -27086.8310 310.6878 -182.5793 -155.8910 310754.4432 13.5620 13.3614 PRESSURE: 41791500 -265.188 -251.693 160.709 -251.693 -72.792 2.20821 160.709 2.20821 -202.751 GPRESSURE: 41791500 -152.774 31.4453 82.8134 -141.244 -33.1267 -67.7933 218.788 -39.9446 -214.186 PRESSAVG: 41791500 -25.4698 -71.8843 37.5158 -71.8843 -33.567 -15.2456 37.5158 -15.2456 -0.67197 GPRESSAVG: 41791500 -23.5251 -71.7492 38.6129 -69.8324 -34.6664 -17.3648 35.3604 -13.3065 -1.58228 TIMING: 41791500 CPU: 7418.74, 0.00855857/step Wall: 7418.74, 0.00855857/step, 19.5147 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41791500 1867.1967 10358.6911 6915.9934 97.8928 -67826.4205 -645.8182 0.0000 0.0000 22010.8481 -27221.6166 311.0464 -49232.4647 -27040.7929 310.6362 -180.2438 -133.3620 310360.1379 -19.9029 -19.9246 PRESSURE: 41792000 -15.0332 -183.318 321.739 -183.318 -226.947 133.622 321.739 133.622 548.448 GPRESSURE: 41792000 98.2628 -91.3387 139.529 -129.728 -89.2101 237.304 321.314 -0.745164 339.112 PRESSAVG: 41792000 19.0188 -53.7159 64.0669 -53.7159 -37.3057 32.6359 64.0669 32.6359 -13.2353 GPRESSAVG: 41792000 19.2664 -54.6607 63.2878 -53.7548 -37.7881 33.0328 64.5222 35.8672 -12.221 TIMING: 41792000 CPU: 7423.02, 0.00855954/step Wall: 7423.02, 0.00855954/step, 19.5158 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41792000 1852.0216 10373.9643 6886.2428 85.6334 -67770.7024 -476.3159 0.0000 0.0000 21749.3784 -27299.7778 307.3514 -49049.1562 -27128.0210 310.0583 102.1558 116.0550 312069.8985 -10.5074 -10.2476 LDB: ============= START OF LOAD BALANCING ============== 7427.84 LDB: ============== END OF LOAD BALANCING =============== 7427.84 LDB: =============== DONE WITH MIGRATION ================ 7427.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7428.18 LDB: Largest compute 754 load 0.041545 is 14.0% of average load 0.295909 LDB: Average compute 0.010194 is 3.4% of average load 0.295909 LDB: TIME 7428.19 LOAD: AVG 0.295909 MAX 0.324442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7428.19 LOAD: AVG 0.295909 MAX 0.324442 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7428.19 LOAD: AVG 0.295909 MAX 0.311632 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7428.19 LDB: =============== DONE WITH MIGRATION ================ 7428.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41792500 -1146.35 -222.272 412.646 -222.272 -8.0135 27.2508 412.646 27.2508 -43.9253 GPRESSURE: 41792500 -1017.68 -133.142 253.515 -267.501 -28.7568 125.515 250.354 2.53755 -118.722 PRESSAVG: 41792500 31.8538 -55.7108 -25.1374 -55.7108 -50.5069 32.5653 -25.1374 32.5653 -23.8305 GPRESSAVG: 41792500 32.9092 -57.0723 -23.2424 -56.9158 -50.5916 32.2253 -26.0982 31.9825 -25.4979 TIMING: 41792500 CPU: 7427.34, 0.00864831/step Wall: 7427.34, 0.00864831/step, 19.717 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41792500 1866.0313 10421.0531 6923.6658 96.0360 -67887.6532 -619.8045 0.0000 0.0000 21785.2585 -27415.4129 307.8585 -49200.6714 -27246.2823 309.4219 -399.4297 -388.3879 311239.5498 -14.1612 -14.3934 PRESSURE: 41793000 -350.57 -532.868 14.9731 -532.868 -26.6915 -306.155 14.9731 -306.155 -210.376 GPRESSURE: 41793000 -474.744 -490.277 66.8378 -386.478 -20.877 -271.42 -106.704 -362.852 -84.8851 PRESSAVG: 41793000 32.991 -18.8013 -1.44384 -18.8013 -5.89643 5.76321 -1.44384 5.76321 -3.34375 GPRESSAVG: 41793000 31.1242 -15.8902 -0.82725 -19.3123 -6.73294 6.5461 -0.673758 7.08933 -4.28127 TIMING: 41793000 CPU: 7431.63, 0.00856642/step Wall: 7431.63, 0.00856642/step, 19.5291 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41793000 1906.2008 10375.4213 6882.4982 85.4615 -67960.4621 -546.0558 0.0000 0.0000 21939.9545 -27316.9817 310.0446 -49256.9362 -27151.9768 309.8432 -195.8793 -193.5021 310819.7048 7.9169 6.7033 PRESSURE: 41793500 544.092 -164.269 130.038 -164.269 -207.432 -18.2151 130.038 -18.2151 -219.946 GPRESSURE: 41793500 365.702 -96.5555 40.1788 46.0724 -137.529 -12.8025 315.543 59.3155 -71.4619 PRESSAVG: 41793500 4.73075 -13.7168 69.6693 -13.7168 -10.4095 -26.603 69.6693 -26.603 -23.3772 GPRESSAVG: 41793500 5.58897 -13.3091 70.3499 -11.4505 -12.6104 -24.5846 68.4839 -27.5181 -24.2309 TIMING: 41793500 CPU: 7435.9, 0.00855798/step Wall: 7435.9, 0.00855798/step, 19.5086 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41793500 1871.3403 10329.1817 6873.1574 79.8406 -68052.6653 -467.8590 0.0000 0.0000 21803.6336 -27563.3706 308.1182 -49367.0043 -27391.6956 309.4882 38.9049 52.2371 311989.7897 -9.6853 -10.4174 LDB: ============= START OF LOAD BALANCING ============== 7441.55 LDB: ============== END OF LOAD BALANCING =============== 7441.55 LDB: =============== DONE WITH MIGRATION ================ 7441.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7441.9 LDB: Largest compute 754 load 0.042465 is 14.3% of average load 0.296898 LDB: Average compute 0.010190 is 3.4% of average load 0.296898 LDB: TIME 7441.9 LOAD: AVG 0.296898 MAX 0.321065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7441.9 LOAD: AVG 0.296898 MAX 0.321065 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7441.91 LOAD: AVG 0.296898 MAX 0.312817 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7441.91 LDB: =============== DONE WITH MIGRATION ================ 7441.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41794000 213.567 171.254 -211.873 171.254 -589.636 252.967 -211.873 252.967 -316.717 GPRESSURE: 41794000 285.943 174.75 -330.179 267.365 -665.272 431.512 -119.024 163.586 -289.709 PRESSAVG: 41794000 78.9283 -27.0635 9.4198 -27.0635 -108.72 -46.4753 9.4198 -46.4753 -5.4658 GPRESSAVG: 41794000 79.6211 -26.2995 11.6712 -29.462 -108.082 -46.6242 8.63171 -45.1443 -4.97625 TIMING: 41794000 CPU: 7440.19, 0.00857959/step Wall: 7440.19, 0.0085796/step, 19.5567 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41794000 1881.0961 10265.1460 6896.9546 85.9424 -67802.9917 -693.6149 0.0000 0.0000 22069.9985 -27297.4689 311.8823 -49367.4674 -27119.6864 309.7178 -230.9285 -223.0127 310455.0555 -11.7524 -11.1456 PRESSURE: 41794500 -406.467 -152.119 -307.248 -152.119 -663.446 -323.502 -307.248 -323.502 -713.467 GPRESSURE: 41794500 -366.143 -80.1967 -336.589 -45.0633 -659.758 -53.5173 -374.974 -289.819 -688.181 PRESSAVG: 41794500 65.845 -2.5487 -64.9819 -2.54871 -80.907 -54.0158 -64.9819 -54.0158 27.8909 GPRESSAVG: 41794500 64.776 -1.94768 -66.1893 0.244403 -78.2273 -53.232 -62.7547 -54.9188 27.4643 TIMING: 41794500 CPU: 7444.45, 0.00850741/step Wall: 7444.45, 0.00850741/step, 19.391 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41794500 1902.1175 10349.1111 6887.3446 92.6913 -67333.9555 -1051.2256 0.0000 0.0000 21921.7910 -27232.1256 309.7879 -49153.9166 -27057.4610 311.4217 -594.4599 -571.3606 311061.8590 4.2763 4.6710 WRITING COORDINATES TO DCD FILE AT STEP 41795000 WRITING COORDINATES TO RESTART FILE AT STEP 41795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41795000 -408.133 119.693 -316.543 119.693 -394.108 3.14768 -316.543 3.14768 -774.481 GPRESSURE: 41795000 -489.6 11.2188 -255.83 91.5139 -297.88 60.5473 -179.138 -39.3471 -801.035 PRESSAVG: 41795000 -9.83936 65.0846 -41.0855 65.0846 -58.2147 -24.8223 -41.0855 -24.8223 41.5084 GPRESSAVG: 41795000 -11.7774 64.0811 -42.2929 63.8016 -59.7164 -26.2548 -41.3723 -23.7117 41.6165 TIMING: 41795000 CPU: 7448.66, 0.00842588/step Wall: 7448.66, 0.00842588/step, 19.204 hours remaining, 3808.742188 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: 41795000 1825.2904 10303.1778 6862.6924 87.0885 -67374.5854 -917.7329 0.0000 0.0000 21967.7203 -27246.3489 310.4369 -49214.0692 -27074.3106 309.7499 -525.5744 -529.5051 311346.5312 -8.8486 -9.9591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41795000 PRESSURE: 41795500 49.8511 -276.485 -117.921 -276.485 53.4825 10.5007 -117.921 10.5007 -227.081 GPRESSURE: 41795500 20.4441 -315.677 -131.967 -200.915 92.5415 -80.7072 -218.854 -21.9964 -173.805 PRESSAVG: 41795500 18.1912 71.8898 -28.6622 71.8898 -3.13855 -45.0668 -28.6622 -45.0668 2.90392 GPRESSAVG: 41795500 16.0323 72.5585 -25.207 72.5884 -1.65983 -45.5777 -29.3188 -44.4781 1.45377 TIMING: 41795500 CPU: 7452.9, 0.00848686/step Wall: 7452.9, 0.00848686/step, 19.3418 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41795500 1866.6221 10388.5108 6868.7678 82.7474 -67774.4145 -580.6030 0.0000 0.0000 22048.2847 -27100.0845 311.5754 -49148.3693 -26915.9074 310.1656 -41.2492 -20.2730 310039.8714 5.9855 5.2754 LDB: ============= START OF LOAD BALANCING ============== 7455.14 LDB: ============== END OF LOAD BALANCING =============== 7455.14 LDB: =============== DONE WITH MIGRATION ================ 7455.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7455.48 LDB: Largest compute 754 load 0.038424 is 12.9% of average load 0.297500 LDB: Average compute 0.010217 is 3.4% of average load 0.297500 LDB: TIME 7455.48 LOAD: AVG 0.2975 MAX 0.333524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7455.48 LOAD: AVG 0.2975 MAX 0.333524 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7455.49 LOAD: AVG 0.2975 MAX 0.313564 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7455.49 LDB: =============== DONE WITH MIGRATION ================ 7455.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41796000 644.652 240.574 62.5015 240.574 150.247 -293.856 62.5015 -293.856 156.827 GPRESSURE: 41796000 645.137 234.16 158.229 349.393 263.906 -437.593 40.463 -69.0716 75.2945 PRESSAVG: 41796000 -12.6489 -19.8875 -23.6354 -19.8875 29.0908 -55.9035 -23.6354 -55.9035 14.084 GPRESSAVG: 41796000 -13.067 -21.2606 -21.571 -17.8837 26.9222 -56.053 -24.2865 -56.938 16.0005 TIMING: 41796000 CPU: 7457.16, 0.0085086/step Wall: 7457.16, 0.0085086/step, 19.3902 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41796000 1905.1192 10366.5683 6863.8142 88.5188 -67908.2449 -575.0080 0.0000 0.0000 22150.6539 -27108.5784 313.0221 -49259.2323 -26942.9667 311.0679 317.2419 328.1124 310305.4821 10.1753 9.9519 PRESSURE: 41796500 -11.5566 -19.0709 -62.8917 -19.0709 -137.017 -22.6303 -62.8917 -22.6303 62.6177 GPRESSURE: 41796500 -184.206 -25.8656 -95.8969 153.321 35.0533 -65.1377 -169.642 205.423 129.386 PRESSAVG: 41796500 46.7966 -36.1475 -15.1291 -36.1475 29.0489 -3.56751 -15.1291 -3.56751 13.2441 GPRESSAVG: 41796500 48.0972 -36.6534 -15.7021 -34.8645 30.4555 -6.25091 -15.7185 -2.05554 14.0891 TIMING: 41796500 CPU: 7461.4, 0.00848408/step Wall: 7461.4, 0.00848408/step, 19.3331 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41796500 1860.6751 10337.3909 6843.2561 72.0352 -67972.3194 -409.2110 0.0000 0.0000 22009.2693 -27258.9038 311.0241 -49268.1731 -27089.9237 310.0982 -28.6519 -6.5889 311861.7802 29.6965 30.8806 PRESSURE: 41797000 -211.568 -147.308 -503.333 -147.308 114.767 -164.864 -503.333 -164.864 -642.503 GPRESSURE: 41797000 -198.537 -310.294 -500.062 -260.33 35.6035 -68.9359 -373.916 -146.479 -536.548 PRESSAVG: 41797000 12.8294 45.036 -7.98402 45.036 37.8344 47.5737 -7.98402 47.5737 30.2541 GPRESSAVG: 41797000 10.6654 43.7581 -8.27961 43.1587 37.3517 48.3219 -5.62205 44.0419 30.9365 TIMING: 41797000 CPU: 7465.64, 0.00848144/step Wall: 7465.64, 0.00848144/step, 19.3259 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41797000 1870.6316 10264.6392 6800.7898 73.4849 -67855.2631 -542.7080 0.0000 0.0000 21868.8486 -27519.5770 309.0397 -49388.4256 -27350.5612 309.3887 -246.4345 -233.1608 311948.6329 26.9727 26.3179 LDB: ============= START OF LOAD BALANCING ============== 7468.71 LDB: ============== END OF LOAD BALANCING =============== 7468.71 LDB: =============== DONE WITH MIGRATION ================ 7468.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7469.06 LDB: Largest compute 754 load 0.041722 is 13.8% of average load 0.302879 LDB: Average compute 0.010216 is 3.4% of average load 0.302879 LDB: TIME 7469.06 LOAD: AVG 0.302879 MAX 0.32908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7469.07 LOAD: AVG 0.302879 MAX 0.32908 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7469.07 LOAD: AVG 0.302879 MAX 0.319451 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7469.07 LDB: =============== DONE WITH MIGRATION ================ 7469.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 41797500 -323.529 -56.1775 250.396 -56.1775 382.716 -281.686 250.396 -281.686 -230.548 GPRESSURE: 41797500 -221.585 -58.0313 156.487 -58.8364 372.284 -296.648 156.652 -93.9201 -250.465 PRESSAVG: 41797500 24.1425 -56.9586 5.78431 -56.9586 -9.50856 -6.26236 5.78431 -6.26236 17.8611 GPRESSAVG: 41797500 25.2601 -56.8535 5.81923 -55.2338 -10.6057 -6.39245 5.66278 -3.77176 16.1905 TIMING: 41797500 CPU: 7469.93, 0.0085742/step Wall: 7469.93, 0.0085742/step, 19.5361 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41797500 1858.2828 10267.9755 6886.7541 94.7862 -67764.2633 -545.2516 0.0000 0.0000 21812.0030 -27389.7134 308.2364 -49201.7163 -27218.6275 308.4583 -57.1204 -33.2553 311272.2880 10.8317 10.2816 PRESSURE: 41798000 181.212 -203.546 -247.443 -203.546 286.918 -6.11255 -247.443 -6.11255 -116.526 GPRESSURE: 41798000 166.673 -90.6997 -152.822 -221.451 263.918 268.714 -108.693 109.326 -77.6016 PRESSAVG: 41798000 -0.451124 -2.19864 -63.9885 -2.19864 9.32144 -112.734 -63.9885 -112.734 24.4945 GPRESSAVG: 41798000 0.222933 -2.13687 -65.5155 -1.56486 9.49941 -112.051 -61.7983 -112.639 24.2251 TIMING: 41798000 CPU: 7474.15, 0.0084487/step Wall: 7474.15, 0.0084487/step, 19.249 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41798000 1861.2520 10403.3301 6892.9608 84.2053 -67706.2762 -614.7524 0.0000 0.0000 21877.5603 -27201.7200 309.1629 -49079.2803 -27033.4242 309.4395 117.2012 117.6632 310219.2938 11.1216 11.3158 PRESSURE: 41798500 -213.564 376.872 45.0502 376.872 109.554 241.181 45.0502 241.181 -329.223 GPRESSURE: 41798500 -222.342 413.991 8.21738 283.616 11.4042 217.686 54.3488 93.8859 -187.093 PRESSAVG: 41798500 -31.3525 13.3088 -40.7652 13.3088 -21.8953 -47.3034 -40.7652 -47.3034 46.135 GPRESSAVG: 41798500 -32.4751 15.1747 -42.3186 13.957 -20.6445 -47.6885 -41.1367 -48.6774 46.8295 TIMING: 41798500 CPU: 7478.4, 0.00849496/step Wall: 7478.4, 0.00849496/step, 19.3532 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41798500 1840.1251 10310.3474 6861.4333 89.4305 -67617.3486 -636.2828 0.0000 0.0000 21857.6602 -27294.6348 308.8816 -49152.2951 -27130.5015 310.7141 -144.4108 -132.6769 311482.2630 -2.3709 -2.0967 LDB: ============= START OF LOAD BALANCING ============== 7482.33 LDB: ============== END OF LOAD BALANCING =============== 7482.33 LDB: =============== DONE WITH MIGRATION ================ 7482.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7482.67 LDB: Largest compute 952 load 0.042799 is 14.5% of average load 0.296067 LDB: Average compute 0.010188 is 3.4% of average load 0.296067 LDB: TIME 7482.67 LOAD: AVG 0.296067 MAX 0.318963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7482.68 LOAD: AVG 0.296067 MAX 0.318963 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7482.68 LOAD: AVG 0.296067 MAX 0.312109 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7482.68 LDB: =============== DONE WITH MIGRATION ================ 7482.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 41799000 -8.29704 58.3697 135.548 58.3697 514.545 304.284 135.548 304.284 -92.6468 GPRESSURE: 41799000 202.142 117.325 8.17864 81.6304 209.827 246.663 107.432 343.334 49.9195 PRESSAVG: 41799000 -33.0917 19.4264 -84.9452 19.4264 11.4274 -91.2384 -84.9452 -91.2384 3.94958 GPRESSAVG: 41799000 -32.1029 19.3 -85.5072 19.4881 13.3338 -92.2157 -86.1385 -88.2677 5.70065 TIMING: 41799000 CPU: 7482.66, 0.00852223/step Wall: 7482.66, 0.00852224/step, 19.4141 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41799000 1872.7852 10324.6820 6902.0984 88.6552 -67631.6537 -507.3102 0.0000 0.0000 21955.4974 -26995.2457 310.2642 -48950.7431 -26826.8532 310.3562 137.8670 153.9627 312789.3503 -5.9049 -4.3562 PRESSURE: 41799500 540.355 -438.176 367.508 -438.176 693.289 94.2805 367.508 94.2805 384.556 GPRESSURE: 41799500 580.69 -285.695 339.08 -286.705 740.086 77.1457 300.28 106.873 257.632 PRESSAVG: 41799500 -25.227 26.0207 2.61118 26.0207 34.7962 -21.1564 2.61118 -21.1564 -19.0308 GPRESSAVG: 41799500 -26.2481 24.8009 3.37685 25.4403 35.665 -22.3986 2.57592 -21.5538 -19.8306 TIMING: 41799500 CPU: 7486.95, 0.0085752/step Wall: 7486.95, 0.0085752/step, 19.5336 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41799500 1843.7752 10368.9647 6907.5336 100.0829 -67908.1000 -346.6892 0.0000 0.0000 21953.8680 -27080.5646 310.2412 -49034.4327 -26901.1630 311.8397 539.4001 526.1359 310103.9859 -3.1538 -3.4713 WRITING COORDINATES TO DCD FILE AT STEP 41800000 WRITING COORDINATES TO RESTART FILE AT STEP 41800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41800000 -232.073 111.459 107.028 111.459 14.3116 147.72 107.028 147.72 491.434 GPRESSURE: 41800000 -224.659 42.3838 114.253 199.631 250.575 178.212 16.6505 155.743 278.869 PRESSAVG: 41800000 61.5655 12.1486 18.7444 12.1486 -61.8974 -42.2218 18.7444 -42.2218 -8.74628 GPRESSAVG: 41800000 61.835 10.7406 17.4209 12.1303 -62.2894 -40.8979 19.541 -41.5034 -10.2409 TIMING: 41800000 CPU: 7491.3, 0.00870135/step Wall: 7491.3, 0.00870135/step, 19.8197 hours remaining, 3808.742188 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: 41800000 1819.0713 10455.3250 6934.9213 100.3768 -67455.3887 -729.2055 0.0000 0.0000 21932.8750 -26942.0248 309.9445 -48874.8998 -26768.9351 311.6407 91.2241 101.5950 311304.5360 -3.0261 -3.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41800000 LDB: ============= START OF LOAD BALANCING ============== 7496.1 LDB: ============== END OF LOAD BALANCING =============== 7496.1 LDB: =============== DONE WITH MIGRATION ================ 7496.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7496.45 LDB: Largest compute 952 load 0.039287 is 13.2% of average load 0.298352 LDB: Average compute 0.010237 is 3.4% of average load 0.298352 LDB: TIME 7496.45 LOAD: AVG 0.298352 MAX 0.324134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7496.45 LOAD: AVG 0.298352 MAX 0.324134 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7496.46 LOAD: AVG 0.298352 MAX 0.314187 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7496.46 LDB: =============== DONE WITH MIGRATION ================ 7496.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41800500 -294.051 276.883 -48.3245 276.883 438.817 146.048 -48.3245 146.048 -232.903 GPRESSURE: 41800500 -114.058 41.5605 -178.349 268.593 312.28 109.331 -99.7267 179.992 -246.69 PRESSAVG: 41800500 38.5467 20.8755 -12.368 20.8755 -0.903938 84.3769 -12.368 84.3769 27.5391 GPRESSAVG: 41800500 38.7868 20.3527 -12.2288 21.2041 -2.7756 86.7042 -12.2017 84.0987 27.4978 TIMING: 41800500 CPU: 7495.59, 0.00858751/step Wall: 7495.59, 0.00858751/step, 19.5592 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41800500 1853.1766 10294.0644 6889.9894 88.2108 -67679.4567 -650.3824 0.0000 0.0000 21792.8055 -27411.5924 307.9651 -49204.3979 -27240.0087 310.0103 -29.3789 -16.1559 311385.7488 21.7273 21.1697 PRESSURE: 41801000 20.5676 106.545 -42.437 106.545 -305.775 -61.4605 -42.437 -61.4605 -387.039 GPRESSURE: 41801000 227.995 117.9 -141.359 173.851 -326.657 -66.3464 22.8791 -214.725 -456.416 PRESSAVG: 41801000 30.0989 4.38012 24.2193 4.38012 -29.9434 25.0451 24.2193 25.0451 -3.07549 GPRESSAVG: 41801000 30.6228 3.79833 25.0577 4.24552 -29.1358 25.7993 24.8688 23.5468 -4.32971 TIMING: 41801000 CPU: 7499.8, 0.00841163/step Wall: 7499.8, 0.00841163/step, 19.1575 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41801000 1877.7268 10357.2115 6871.0472 73.6093 -68034.6246 -521.7192 0.0000 0.0000 21993.6642 -27383.0848 310.8036 -49376.7490 -27208.6364 309.3616 -224.0821 -185.0263 310539.1853 -0.9733 -0.9476 PRESSURE: 41801500 14.1887 -234.324 -77.3637 -234.324 -470.764 177.038 -77.3637 177.038 -339.024 GPRESSURE: 41801500 -9.8709 -75.3817 -209.676 -316.024 -409.44 73.6349 -68.1869 -31.5634 -313.671 PRESSAVG: 41801500 61.0197 27.0331 16.5157 27.0331 -92.805 24.8818 16.5157 24.8818 19.1323 GPRESSAVG: 41801500 61.0315 24.3224 15.9338 27.8823 -93.3677 24.4358 16.8761 27.3392 20.0002 TIMING: 41801500 CPU: 7504.04, 0.00849037/step Wall: 7504.04, 0.00849037/step, 19.3356 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41801500 1855.2510 10279.6566 6893.4154 79.1434 -67842.5908 -487.6093 0.0000 0.0000 21770.5952 -27452.1386 307.6513 -49222.7338 -27286.9558 309.6166 -265.1995 -244.3272 311579.0170 -4.2177 -4.1120 LDB: ============= START OF LOAD BALANCING ============== 7509.69 LDB: ============== END OF LOAD BALANCING =============== 7509.69 LDB: =============== DONE WITH MIGRATION ================ 7509.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7510.03 LDB: Largest compute 952 load 0.040802 is 13.8% of average load 0.296690 LDB: Average compute 0.010203 is 3.4% of average load 0.296690 LDB: TIME 7510.03 LOAD: AVG 0.29669 MAX 0.328616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7510.03 LOAD: AVG 0.29669 MAX 0.328616 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7510.04 LOAD: AVG 0.29669 MAX 0.312613 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7510.04 LDB: =============== DONE WITH MIGRATION ================ 7510.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41802000 -217.656 288.875 -186.533 288.875 492.087 -114.239 -186.533 -114.239 446.519 GPRESSURE: 41802000 -65.4137 345.715 -174.803 305.15 514.055 -130.276 -243.817 -126.647 386.278 PRESSAVG: 41802000 19.7261 25.5493 80.796 25.5493 -9.36737 -0.327539 80.796 -0.327539 -5.63456 GPRESSAVG: 41802000 21.0835 27.7734 81.0108 25.1874 -9.76795 -0.100513 79.7981 -2.45113 -5.63868 TIMING: 41802000 CPU: 7508.31, 0.00853705/step Wall: 7508.31, 0.00853705/step, 19.4408 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41802000 1871.0971 10422.3274 6903.5187 82.2194 -67824.4253 -532.7451 0.0000 0.0000 21969.7887 -27108.2192 310.4662 -49078.0080 -26938.4916 310.3682 240.3164 278.3062 310573.0963 1.5747 1.8923 PRESSURE: 41802500 -548.282 -167.15 -77.178 -167.15 105.481 189.29 -77.178 189.29 114.052 GPRESSURE: 41802500 -549.531 -88.7044 -51.6266 -262.56 128.465 166.153 -78.6073 141.503 178.423 PRESSAVG: 41802500 60.6052 52.4282 44.7833 52.4282 -23.9843 -15.2634 44.7833 -15.2634 2.66099 GPRESSAVG: 41802500 59.4211 53.3597 45.0862 52.8683 -22.9002 -17.095 46.4091 -17.873 2.07734 TIMING: 41802500 CPU: 7512.58, 0.00853388/step Wall: 7512.58, 0.00853389/step, 19.4324 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41802500 1849.6542 10268.9271 6875.8964 81.6452 -68076.4809 -594.2961 0.0000 0.0000 22041.7173 -27552.9368 311.4826 -49594.6541 -27379.6098 309.7058 -109.5832 -80.8811 310244.2697 13.0939 12.8661 PRESSURE: 41803000 125.142 -19.7781 129.642 -19.7781 -439.728 376.13 129.642 376.13 -190.605 GPRESSURE: 41803000 188.959 70.6948 210.295 -135.015 -359.178 339.617 244.125 431.099 -212.021 PRESSAVG: 41803000 -43.7227 -41.3252 18.7547 -41.3252 -0.444225 -47.651 18.7547 -47.651 -14.2034 GPRESSAVG: 41803000 -43.6062 -42.8216 18.8835 -40.2608 -1.58216 -47.5512 16.7752 -44.7504 -13.5475 TIMING: 41803000 CPU: 7516.86, 0.00856514/step Wall: 7516.86, 0.00856514/step, 19.5024 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41803000 1800.2330 10256.1938 6849.9720 91.9535 -68017.0525 -560.2901 0.0000 0.0000 21996.8113 -27582.1791 310.8480 -49578.9904 -27397.9123 308.4309 -168.3969 -127.4132 311025.2474 -19.4568 -19.5786 PRESSURE: 41803500 -291.139 265.883 38.3117 265.883 164.308 372.244 38.3117 372.244 -186.628 GPRESSURE: 41803500 -260.739 307.531 -53.9369 278.703 202.286 266.22 194.334 231.16 -270.782 PRESSAVG: 41803500 74.5184 -26.4584 8.18019 -26.4584 -50.9078 58.7218 8.18019 58.7218 1.91708 GPRESSAVG: 41803500 73.6869 -27.984 9.23427 -27.8373 -50.4688 58.6616 8.04837 58.1291 0.920142 TIMING: 41803500 CPU: 7521.11, 0.00849943/step Wall: 7521.11, 0.00849943/step, 19.3515 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41803500 1898.9416 10423.8829 6872.4081 89.6233 -68151.6187 -503.0217 0.0000 0.0000 21950.3324 -27419.4521 310.1912 -49369.7845 -27246.3902 309.7938 -104.4865 -109.7450 310411.0649 8.5092 8.0461 LDB: ============= START OF LOAD BALANCING ============== 7523.35 LDB: ============== END OF LOAD BALANCING =============== 7523.35 LDB: =============== DONE WITH MIGRATION ================ 7523.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7523.69 LDB: Largest compute 952 load 0.041088 is 13.8% of average load 0.296823 LDB: Average compute 0.010208 is 3.4% of average load 0.296823 LDB: TIME 7523.69 LOAD: AVG 0.296823 MAX 0.325338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7523.69 LOAD: AVG 0.296823 MAX 0.325338 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7523.69 LOAD: AVG 0.296823 MAX 0.312864 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7523.7 LDB: =============== DONE WITH MIGRATION ================ 7523.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41804000 286.928 -36.146 -15.7535 -36.146 147.226 -282.685 -15.7535 -282.685 -225.019 GPRESSURE: 41804000 323.297 -117.992 -163.322 -34.2572 176.129 -324.703 -18.1181 -243.52 -226.384 PRESSAVG: 41804000 70.1867 -82.9915 45.1912 -82.9915 -76.0611 44.0433 45.1912 44.0433 3.73009 GPRESSAVG: 41804000 69.489 -84.9743 45.3538 -81.9763 -75.6021 43.2177 46.1282 44.3268 3.072 TIMING: 41804000 CPU: 7525.33, 0.008439/step Wall: 7525.33, 0.008439/step, 19.2128 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41804000 1873.2271 10385.8969 6858.3398 69.4179 -67854.4039 -602.4436 0.0000 0.0000 22010.2220 -27259.7439 311.0376 -49269.9659 -27092.0398 309.5282 69.7116 91.0139 310117.9783 -0.7148 -1.0137 PRESSURE: 41804500 96.5399 -376.226 251.089 -376.226 -51.9801 -44.458 251.089 -44.458 -16.1073 GPRESSURE: 41804500 132.61 -449.76 247.297 -217.526 71.6352 -72.5725 281.127 -147.618 -143.585 PRESSAVG: 41804500 8.71335 -19.0928 22.818 -19.0928 -2.5691 4.50675 22.818 4.50675 -7.33978 GPRESSAVG: 41804500 7.26998 -20.8123 21.0855 -18.3894 -3.41569 5.40472 22.941 3.6739 -7.24571 TIMING: 41804500 CPU: 7529.57, 0.00848361/step Wall: 7529.57, 0.0084836/step, 19.3132 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41804500 1875.6403 10234.5774 6882.3883 84.2637 -67681.7758 -595.5403 0.0000 0.0000 21810.5737 -27389.8727 308.2162 -49200.4465 -27223.8670 309.3858 9.4842 20.2203 310015.4449 -0.3985 -1.1305 PRESSURE: 41805000 280.368 6.91826 77.8049 6.91826 -422.595 59.7771 77.8049 59.7771 193.234 GPRESSURE: 41805000 259.869 160.21 269.266 -9.76294 -425.641 -50.3795 -82.5923 54.7024 280.695 PRESSAVG: 41805000 26.9904 -56.6169 34.6912 -56.6169 12.4096 12.9491 34.6912 12.9491 -11.1455 GPRESSAVG: 41805000 27.1183 -54.832 33.3571 -57.5425 10.9585 9.90806 34.8606 11.7185 -11.6031 TIMING: 41805000 CPU: 7533.86, 0.00857317/step Wall: 7533.86, 0.00857317/step, 19.5159 hours remaining, 3808.742188 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: 41805000 1878.2722 10414.6958 6828.0482 74.8987 -67933.6753 -626.8016 0.0000 0.0000 22051.3282 -27313.2337 311.6185 -49364.5619 -27151.1600 309.6932 17.0024 38.3077 309123.2491 9.4182 8.8246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41805000 WRITING COORDINATES TO DCD FILE AT STEP 41805000 WRITING COORDINATES TO RESTART FILE AT STEP 41805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41805000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7536.98 LDB: ============== END OF LOAD BALANCING =============== 7536.98 LDB: =============== DONE WITH MIGRATION ================ 7536.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7537.32 LDB: Largest compute 754 load 0.040558 is 13.6% of average load 0.297505 LDB: Average compute 0.010244 is 3.4% of average load 0.297505 LDB: TIME 7537.32 LOAD: AVG 0.297505 MAX 0.322796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7537.32 LOAD: AVG 0.297505 MAX 0.322796 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7537.32 LOAD: AVG 0.297505 MAX 0.313529 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7537.33 LDB: =============== DONE WITH MIGRATION ================ 7537.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41805500 -336.355 24.5556 -53.8587 24.5556 34.0086 320.237 -53.8587 320.237 -145.433 GPRESSURE: 41805500 -329.077 -102.701 20.6932 205.043 53.0135 346.163 -292.175 255.034 -53.4714 PRESSAVG: 41805500 22.635 1.07215 -30.9756 1.07215 -27.9942 13.4628 -30.9756 13.4628 0.450498 GPRESSAVG: 41805500 23.9069 1.65674 -30.353 0.593686 -28.4386 13.9524 -32.0053 13.1068 1.22477 TIMING: 41805500 CPU: 7538.17, 0.00861141/step Wall: 7538.17, 0.00861141/step, 19.6017 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41805500 1822.9747 10337.7599 6815.6120 82.7331 -67909.1982 -605.8684 0.0000 0.0000 22009.5054 -27446.4814 311.0274 -49455.9869 -27271.0802 309.5052 -149.2598 -109.8451 311534.5388 -1.6363 -1.1023 PRESSURE: 41806000 211.227 103.908 340.154 103.908 -263.56 -172.829 340.154 -172.829 134.379 GPRESSURE: 41806000 357.005 -73.5588 184.14 105.277 -372.338 -280.839 294.328 -36.9573 203.426 PRESSAVG: 41806000 -35.3478 -18.8188 2.56727 -18.8188 0.746885 -42.4784 2.56727 -42.4784 -13.859 GPRESSAVG: 41806000 -36.5534 -20.8332 2.77038 -18.676 -0.507869 -43.4442 1.8301 -42.9604 -14.4068 TIMING: 41806000 CPU: 7542.43, 0.00852997/step Wall: 7542.43, 0.00852997/step, 19.4152 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41806000 1867.2978 10429.8226 6861.8640 76.5464 -67877.2124 -473.7586 0.0000 0.0000 21975.1744 -27140.2658 310.5423 -49115.4402 -26967.7512 310.1165 27.3488 62.6976 312661.0474 -16.1533 -17.1560 PRESSURE: 41806500 -452.805 -164.083 159.583 -164.083 -572.888 257.267 159.583 257.267 -789.741 GPRESSURE: 41806500 -222.527 -95.6836 0.169613 29.4018 -692.872 198.905 98.136 355.964 -875.846 PRESSAVG: 41806500 21.8623 -16.6749 23.2363 -16.6749 -57.9773 -96.7728 23.2363 -96.7728 -2.91889 GPRESSAVG: 41806500 23.0821 -16.0268 24.088 -18.1888 -58.1381 -97.4197 23.1336 -95.6752 -3.45694 TIMING: 41806500 CPU: 7546.67, 0.00847233/step Wall: 7546.67, 0.00847233/step, 19.2828 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41806500 1892.2058 10370.6704 6862.0562 83.3873 -67699.1859 -610.7086 0.0000 0.0000 21959.0029 -27142.5719 310.3138 -49101.5748 -26968.7175 311.5935 -605.1447 -597.0817 312058.9731 -13.0113 -12.8376 LDB: ============= START OF LOAD BALANCING ============== 7550.57 LDB: ============== END OF LOAD BALANCING =============== 7550.57 LDB: =============== DONE WITH MIGRATION ================ 7550.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7550.9 LDB: Largest compute 952 load 0.042368 is 14.3% of average load 0.296530 LDB: Average compute 0.010160 is 3.4% of average load 0.296530 LDB: TIME 7550.9 LOAD: AVG 0.29653 MAX 0.329539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7550.91 LOAD: AVG 0.29653 MAX 0.329539 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7550.91 LOAD: AVG 0.29653 MAX 0.312704 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7550.91 LDB: =============== DONE WITH MIGRATION ================ 7550.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41807000 127.337 -183.606 -173.063 -183.606 -133.313 -194.486 -173.063 -194.486 -293.79 GPRESSURE: 41807000 117.364 -308.618 -131.903 47.6384 -102.515 -88.9681 -225.313 -119.579 -210.909 PRESSAVG: 41807000 23.3798 -11.6045 27.6726 -11.6045 6.11229 -28.4201 27.6726 -28.4201 -23.3131 GPRESSAVG: 41807000 23.0523 -12.1987 25.461 -9.69021 5.67348 -25.5618 26.5442 -28.4625 -25.9104 TIMING: 41807000 CPU: 7550.89, 0.00845484/step Wall: 7550.89, 0.00845484/step, 19.2418 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41807000 1867.4292 10274.5417 6820.1520 80.1458 -67894.6412 -473.2249 0.0000 0.0000 21958.2114 -27367.3860 310.3026 -49325.5974 -27193.2351 310.3580 -99.9220 -65.3533 311428.6640 2.0597 0.9385 PRESSURE: 41807500 -443.182 -351.213 8.76687 -351.213 336.189 21.7084 8.76687 21.7084 66.9305 GPRESSURE: 41807500 -264.436 -249.21 86.8573 -386.259 228.22 56.5025 -90.4024 6.57798 -6.84595 PRESSAVG: 41807500 -0.908597 9.94037 -7.44871 9.94037 26.7861 -107.872 -7.44871 -107.872 21.4999 GPRESSAVG: 41807500 -0.707258 9.32597 -7.73479 10.3344 27.1804 -107.895 -5.79545 -106.26 22.6218 TIMING: 41807500 CPU: 7555.16, 0.0085299/step Wall: 7555.16, 0.0085299/step, 19.4115 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41807500 1918.0504 10343.9116 6869.8834 83.2368 -67602.2134 -640.4517 0.0000 0.0000 21804.3823 -27223.2005 308.1287 -49027.5828 -27058.2563 309.7351 -13.3539 -14.3540 310249.9430 15.7925 16.3650 PRESSURE: 41808000 178.056 -338.515 78.5474 -338.515 897.843 -244.933 78.5474 -244.933 619.95 GPRESSURE: 41808000 235.413 -342.262 12.9922 -242.477 940.171 -133.315 -5.20697 -120.283 652.708 PRESSAVG: 41808000 -5.55138 -68.9352 -8.00457 -68.9352 -22.5551 -29.6073 -8.00457 -29.6073 9.22106 GPRESSAVG: 41808000 -5.16465 -67.9208 -7.99569 -68.5477 -22.4942 -28.737 -7.2706 -29.1369 9.11307 TIMING: 41808000 CPU: 7559.43, 0.00853927/step Wall: 7559.43, 0.00853927/step, 19.4316 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41808000 1860.3056 10273.9000 6853.4772 80.2866 -67655.5982 -657.8193 0.0000 0.0000 21698.1571 -27547.2909 306.6276 -49245.4480 -27375.8698 309.9959 565.2832 609.4308 309416.3438 -6.2951 -6.1819 LDB: ============= START OF LOAD BALANCING ============== 7564.25 LDB: ============== END OF LOAD BALANCING =============== 7564.25 LDB: =============== DONE WITH MIGRATION ================ 7564.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7564.59 LDB: Largest compute 2941 load 0.039755 is 13.4% of average load 0.296516 LDB: Average compute 0.010205 is 3.4% of average load 0.296516 LDB: TIME 7564.59 LOAD: AVG 0.296516 MAX 0.320555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7564.59 LOAD: AVG 0.296516 MAX 0.320555 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7564.6 LOAD: AVG 0.296516 MAX 0.312692 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7564.6 LDB: =============== DONE WITH MIGRATION ================ 7564.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41808500 350.336 -136.195 -24.431 -136.195 622.468 65.8066 -24.431 65.8066 -97.1798 GPRESSURE: 41808500 382.826 -94.3658 -74.9239 -69.07 520.269 228.129 7.10489 201.702 9.52496 PRESSAVG: 41808500 0.619522 -57.4642 -25.8115 -57.4642 46.104 -50.4931 -25.8115 -50.4931 -14.8158 GPRESSAVG: 41808500 1.92228 -57.6227 -25.9207 -57.4156 46.7911 -49.53 -22.9295 -50.5636 -13.4393 TIMING: 41808500 CPU: 7563.73, 0.00860992/step Wall: 7563.73, 0.00860992/step, 19.5912 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41808500 1860.8257 10230.0703 6856.4732 76.6279 -67829.7662 -540.5650 0.0000 0.0000 22147.9171 -27198.4169 312.9834 -49346.3340 -27021.9579 309.5805 291.8749 304.2065 310236.6340 10.6359 11.7580 PRESSURE: 41809000 -490.837 -301.008 249.864 -301.008 122.579 44.7493 249.864 44.7493 -43.6501 GPRESSURE: 41809000 -222.655 -375.72 132.71 -250.369 -120.248 -55.946 137.651 80.485 -1.94404 PRESSAVG: 41809000 68.505 -58.1968 -1.34549 -58.1968 -58.2527 36.0224 -1.34549 36.0224 40.2929 GPRESSAVG: 41809000 69.1718 -56.2344 -1.00522 -59.6877 -58.8655 34.7257 -1.81448 37.7356 38.7873 TIMING: 41809000 CPU: 7567.99, 0.00852189/step Wall: 7567.99, 0.00852189/step, 19.3897 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41809000 1902.0916 10356.2769 6836.3731 81.0149 -67444.9159 -715.8264 0.0000 0.0000 22200.2831 -26784.7028 313.7234 -48984.9859 -26615.1419 312.7488 -137.3027 -114.9492 310732.2687 16.8484 16.3645 PRESSURE: 41809500 -382.743 50.9432 25.6632 50.9432 -357.967 -419.802 25.6632 -419.802 -15.7419 GPRESSURE: 41809500 -453.829 -0.595305 94.7464 81.5394 -266.455 -471.021 208.314 -229.613 43.3182 PRESSAVG: 41809500 -28.2864 -130.211 40.5124 -130.211 3.3526 31.2211 40.5124 31.2211 -0.980029 GPRESSAVG: 41809500 -28.8336 -130.649 39.6635 -130.983 3.67917 32.0568 42.4894 32.0211 -1.14274 TIMING: 41809500 CPU: 7572.25, 0.00851186/step Wall: 7572.25, 0.00851186/step, 19.3657 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41809500 1872.3883 10428.3699 6890.7174 88.8981 -67362.3230 -735.7287 0.0000 0.0000 21874.8411 -26942.8369 309.1244 -48817.6779 -26770.6217 312.9381 -252.1507 -225.6554 311990.3755 -8.6380 -8.7657 LDB: ============= START OF LOAD BALANCING ============== 7577.87 LDB: ============== END OF LOAD BALANCING =============== 7577.87 LDB: =============== DONE WITH MIGRATION ================ 7577.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7578.21 LDB: Largest compute 952 load 0.038964 is 13.2% of average load 0.296056 LDB: Average compute 0.010172 is 3.4% of average load 0.296056 LDB: TIME 7578.22 LOAD: AVG 0.296056 MAX 0.321771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7578.22 LOAD: AVG 0.296056 MAX 0.321771 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7578.22 LOAD: AVG 0.296056 MAX 0.312001 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7578.22 LDB: =============== DONE WITH MIGRATION ================ 7578.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41810000 -150.09 -445.502 -368.886 -445.502 -87.0133 16.8611 -368.886 16.8611 -618.02 GPRESSURE: 41810000 -123.253 -464.519 -431.979 -451.822 -176.373 -30.7736 -354.971 163.191 -508.081 PRESSAVG: 41810000 -11.9768 -48.9234 59.6636 -48.9234 14.002 70.3628 59.6636 70.3628 20.842 GPRESSAVG: 41810000 -11.511 -45.8851 60.4545 -46.6888 14.0005 69.6817 58.8076 71.1444 21.5637 TIMING: 41810000 CPU: 7576.5, 0.00850021/step Wall: 7576.5, 0.00850021/step, 19.338 hours remaining, 3808.742188 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: 41810000 1858.0807 10395.4373 6839.2600 72.7327 -67629.3811 -610.9796 0.0000 0.0000 21943.6609 -27131.1891 310.0970 -49074.8500 -26957.7202 310.6921 -285.0410 -269.2359 312047.1109 7.6224 8.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41810000 WRITING COORDINATES TO DCD FILE AT STEP 41810000 WRITING COORDINATES TO RESTART FILE AT STEP 41810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41810500 -351.836 -234.127 -68.666 -234.127 -27.9839 147.2 -68.666 147.2 -37.4686 GPRESSURE: 41810500 -392.305 -271.733 -57.1343 -266.916 0.751125 288.963 -102.705 223.571 53.4524 PRESSAVG: 41810500 19.8871 -24.3621 18.6971 -24.3621 50.2498 9.32736 18.6971 9.32736 -18.685 GPRESSAVG: 41810500 20.2214 -25.6948 21.2152 -24.3344 50.6958 10.4444 17.4291 7.70735 -17.8968 TIMING: 41810500 CPU: 7580.76, 0.0085196/step Wall: 7580.76, 0.0085196/step, 19.3809 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41810500 1900.9174 10357.0506 6857.3291 92.9548 -67622.7032 -700.5177 0.0000 0.0000 22084.4199 -27030.5490 312.0861 -49114.9689 -26865.9353 311.1616 -139.0962 -112.7007 312654.7146 17.1506 17.6735 PRESSURE: 41811000 -260.611 93.3371 -474.103 93.3371 359.658 -123.958 -474.103 -123.958 234.716 GPRESSURE: 41811000 -187.217 160.607 -431.31 225.342 331.313 -84.941 -204.674 -241.149 163.515 PRESSAVG: 41811000 33.6936 28.3081 17.0007 28.3081 -21.2191 -45.4902 17.0007 -45.4902 1.37195 GPRESSAVG: 41811000 33.9322 29.5867 16.9241 27.0137 -21.0188 -44.8084 17.759 -45.4926 1.16365 TIMING: 41811000 CPU: 7585.05, 0.00857741/step Wall: 7585.05, 0.00857742/step, 19.5112 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41811000 1850.5827 10411.4651 6802.6174 83.6339 -67771.6372 -549.3102 0.0000 0.0000 22015.5356 -27157.1127 311.1126 -49172.6483 -26979.2013 311.3923 111.2544 102.5368 311071.7194 4.6155 4.6924 PRESSURE: 41811500 -104.732 55.8904 -162.936 55.8904 -360.424 -147.177 -162.936 -147.177 -614.899 GPRESSURE: 41811500 -190.159 214.795 -114.156 113.899 -277.755 -17.3489 -127.647 72.9432 -529.243 PRESSAVG: 41811500 50.127 -42.0186 38.0581 -42.0186 -19.5711 37.1056 38.0581 37.1056 -16.9331 GPRESSAVG: 41811500 51.5414 -44.0855 38.25 -43.1851 -19.345 37.907 36.9586 36.5316 -16.8049 TIMING: 41811500 CPU: 7589.34, 0.00859073/step Wall: 7589.34, 0.00859073/step, 19.5403 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41811500 1888.2770 10227.7506 6871.9907 89.2564 -67905.2085 -550.8122 0.0000 0.0000 22038.9539 -27339.7921 311.4436 -49378.7460 -27174.0415 309.9033 -360.0186 -332.3855 311413.8739 4.5409 5.1305 LDB: ============= START OF LOAD BALANCING ============== 7591.58 LDB: ============== END OF LOAD BALANCING =============== 7591.58 LDB: =============== DONE WITH MIGRATION ================ 7591.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7591.91 LDB: Largest compute 138 load 0.039513 is 13.4% of average load 0.295567 LDB: Average compute 0.010172 is 3.4% of average load 0.295567 LDB: TIME 7591.91 LOAD: AVG 0.295567 MAX 0.319427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7591.92 LOAD: AVG 0.295567 MAX 0.319427 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7591.92 LOAD: AVG 0.295567 MAX 0.311749 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7591.92 LDB: =============== DONE WITH MIGRATION ================ 7591.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41812000 -606.308 74.8038 282.009 74.8038 455.465 210.405 282.009 210.405 194.573 GPRESSURE: 41812000 -344.195 23.0984 114.742 114.267 382.174 197.098 135.798 67.3192 137.253 PRESSAVG: 41812000 50.5476 -32.6292 34.5216 -32.6292 -27.2576 11.7263 34.5216 11.7263 -10.722 GPRESSAVG: 41812000 53.1996 -31.9924 34.0201 -32.8671 -27.3642 11.7129 32.0017 12.4524 -9.83807 TIMING: 41812000 CPU: 7593.61, 0.00852863/step Wall: 7593.61, 0.00852863/step, 19.3979 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41812000 1880.2698 10285.4910 6830.2094 82.2371 -67909.3446 -537.5172 0.0000 0.0000 22011.0226 -27357.6319 311.0489 -49368.6545 -27181.7122 309.2388 14.5768 58.4106 310679.1419 4.1893 5.3324 PRESSURE: 41812500 -334.045 -173.422 757.742 -173.422 -292.619 237.263 757.742 237.263 -1168.84 GPRESSURE: 41812500 -455.707 -273.393 645.627 -171.026 -358.065 281.656 659.092 354.546 -939.61 PRESSAVG: 41812500 -35.6883 27.2006 23.3292 27.2006 52.8973 20.5924 23.3292 20.5924 -11.8242 GPRESSAVG: 41812500 -35.072 27.0292 24.4495 27.5796 50.3201 19.712 22.3366 21.9167 -9.82198 TIMING: 41812500 CPU: 7597.88, 0.00854203/step Wall: 7597.88, 0.00854202/step, 19.4272 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41812500 1853.8079 10365.5191 6811.8160 76.3493 -67699.1930 -817.8746 0.0000 0.0000 21884.6616 -27524.9136 309.2632 -49409.5753 -27350.1893 309.4984 -598.5010 -584.4607 310759.9317 1.7949 1.8087 PRESSURE: 41813000 -530.601 91.262 -109.55 91.262 -191.248 -269.262 -109.55 -269.262 151.233 GPRESSURE: 41813000 -404.597 -21.2836 -24.9222 -10.5698 -136.424 -383.275 9.4539 -297.311 -11.6229 PRESSAVG: 41813000 -18.5735 -47.2976 -9.26043 -47.2976 29.5993 4.50045 -9.26043 4.50045 -23.0369 GPRESSAVG: 41813000 -18.064 -50.633 -9.67564 -48.2843 28.8381 4.68519 -10.1758 4.81746 -23.7949 TIMING: 41813000 CPU: 7602.14, 0.00852437/step Wall: 7602.14, 0.00852437/step, 19.3858 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41813000 1948.7196 10418.3881 6891.5670 86.0471 -67857.2174 -672.4502 0.0000 0.0000 21964.6264 -27220.3194 310.3932 -49184.9458 -27042.2157 309.7362 -190.2050 -184.2147 310300.3779 -4.0037 -4.3402 LDB: ============= START OF LOAD BALANCING ============== 7605.24 LDB: ============== END OF LOAD BALANCING =============== 7605.24 LDB: =============== DONE WITH MIGRATION ================ 7605.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7605.6 LDB: Largest compute 952 load 0.042312 is 13.9% of average load 0.303865 LDB: Average compute 0.010226 is 3.4% of average load 0.303865 LDB: TIME 7605.6 LOAD: AVG 0.303865 MAX 0.339236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7605.6 LOAD: AVG 0.303865 MAX 0.339236 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7605.61 LOAD: AVG 0.303865 MAX 0.320324 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7605.61 LDB: =============== DONE WITH MIGRATION ================ 7605.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41813500 386.873 -102.217 -293.859 -102.217 -251.926 59.497 -293.859 59.497 28.9607 GPRESSURE: 41813500 529.747 -94.7798 -282.033 114.235 -342.418 47.7487 -291.422 354.066 55.5266 PRESSAVG: 41813500 -30.2769 -60.6718 8.43721 -60.6718 16.3812 48.7958 8.43721 48.7958 -1.52573 GPRESSAVG: 41813500 -30.2555 -60.983 8.34581 -61.1308 16.2145 49.9245 11.1451 49.0256 -0.656675 TIMING: 41813500 CPU: 7606.43, 0.00858409/step Wall: 7606.43, 0.00858409/step, 19.5205 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41813500 1858.7095 10326.7750 6841.5649 88.6777 -68031.9434 -460.1979 0.0000 0.0000 21882.3582 -27494.0560 309.2307 -49376.4143 -27327.2037 309.8037 54.6359 80.9520 310049.9058 -5.1405 -4.8992 PRESSURE: 41814000 -789.554 9.9708 -36.454 9.9708 -146.319 -216.746 -36.454 -216.746 -273.496 GPRESSURE: 41814000 -648.813 14.751 -7.77951 153.21 -152 -117.936 -192.445 -29.6735 -357.549 PRESSAVG: 41814000 -15.1705 4.02452 -56.4529 4.02452 45.0121 66.9069 -56.4529 66.9069 8.04822 GPRESSAVG: 41814000 -14.982 4.11191 -56.3495 4.95591 44.7541 66.0443 -58.5944 68.0083 7.54914 TIMING: 41814000 CPU: 7610.74, 0.00860627/step Wall: 7610.74, 0.00860627/step, 19.5697 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41814000 1858.5762 10328.7518 6855.2837 90.9484 -67634.3082 -794.5104 0.0000 0.0000 21875.3015 -27419.9570 309.1309 -49295.2585 -27238.4962 309.4184 -403.1229 -386.1204 311070.8401 12.6300 12.4404 PRESSURE: 41814500 447.913 -212.374 -47.1095 -212.374 193.327 76.843 -47.1095 76.843 505.756 GPRESSURE: 41814500 590.352 -203.272 74.1328 -276.024 186.322 120.617 -41.6537 158.528 419.072 PRESSAVG: 41814500 -23.0566 25.5249 -36.0071 25.5249 59.417 -75.3766 -36.0071 -75.3766 -0.504367 GPRESSAVG: 41814500 -22.0876 24.8552 -35.3741 26.7012 59.8582 -74.6651 -34.7803 -78.3847 -2.57977 TIMING: 41814500 CPU: 7615.03, 0.00858796/step Wall: 7615.03, 0.00858796/step, 19.5269 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41814500 1870.8776 10290.5365 6838.7612 76.0519 -67974.0235 -587.6070 0.0000 0.0000 21958.7993 -27526.6042 310.3109 -49485.4034 -27354.5676 308.8929 382.3320 398.5819 310182.6558 11.9520 11.7303 LDB: ============= START OF LOAD BALANCING ============== 7618.97 LDB: ============== END OF LOAD BALANCING =============== 7618.97 LDB: =============== DONE WITH MIGRATION ================ 7618.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7619.31 LDB: Largest compute 754 load 0.039862 is 13.4% of average load 0.297806 LDB: Average compute 0.010256 is 3.4% of average load 0.297806 LDB: TIME 7619.32 LOAD: AVG 0.297806 MAX 0.320403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7619.32 LOAD: AVG 0.297806 MAX 0.320403 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7619.32 LOAD: AVG 0.297806 MAX 0.313963 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7619.32 LDB: =============== DONE WITH MIGRATION ================ 7619.33 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41815000 WRITING COORDINATES TO RESTART FILE AT STEP 41815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41815000 187.153 -311.958 -10.2935 -311.958 239.099 -262.869 -10.2935 -262.869 -419.536 GPRESSURE: 41815000 -35.9954 -297.073 162.849 -249.314 418.61 -164.198 9.18185 -111.681 -333.647 PRESSAVG: 41815000 -25.1285 20.0221 -10.6034 20.0221 18.4354 -23.7457 -10.6034 -23.7457 -3.75181 GPRESSAVG: 41815000 -24.9241 21.4007 -9.68241 20.129 18.1634 -24.2885 -10.4868 -23.8621 -3.10608 TIMING: 41815000 CPU: 7619.34, 0.00861697/step Wall: 7619.34, 0.00861697/step, 19.5916 hours remaining, 3808.742188 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: 41815000 1906.8608 10410.2391 6857.3094 84.3382 -68017.5580 -561.4624 0.0000 0.0000 21896.3138 -27423.9592 309.4279 -49320.2730 -27254.6799 309.9531 2.2386 16.3223 310277.5007 -3.4816 -3.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41815000 PRESSURE: 41815500 -759.198 225.915 320.9 225.915 45.1996 -423.504 320.9 -423.504 -84.3656 GPRESSURE: 41815500 -636.977 111.824 340.193 164.618 -2.28874 -368.706 336.353 -403.473 -116.343 PRESSAVG: 41815500 -36.2617 6.07836 6.54641 6.07836 15.1971 43.4288 6.54641 43.4288 -27.1158 GPRESSAVG: 41815500 -36.7467 6.2456 5.09726 7.88472 18.7296 44.3786 7.74014 42.0849 -25.3237 TIMING: 41815500 CPU: 7623.61, 0.00854939/step Wall: 7623.61, 0.00854939/step, 19.4368 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41815500 1823.3222 10306.4515 6855.2642 83.4469 -67806.5371 -760.8995 0.0000 0.0000 21924.1122 -27574.8397 309.8207 -49498.9519 -27405.0913 310.1680 -266.1212 -251.8695 311656.9045 -16.0601 -14.4469 PRESSURE: 41816000 -66.1969 299.668 547.627 299.668 -214.228 -62.5301 547.627 -62.5301 574.149 GPRESSURE: 41816000 -7.20148 189.602 592.668 190.688 -132.284 -25.6917 380.019 -118.517 500.637 PRESSAVG: 41816000 -18.4803 -22.3953 75.7329 -22.3953 65.5568 -10.8643 75.7329 -10.8643 6.16824 GPRESSAVG: 41816000 -19.4253 -23.1955 76.6358 -23.1123 67.5028 -13.0591 74.5649 -9.32346 4.51118 TIMING: 41816000 CPU: 7627.84, 0.0084547/step Wall: 7627.84, 0.0084547/step, 19.2204 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41816000 1850.8166 10481.5161 6893.0693 78.0884 -68010.5716 -630.6602 0.0000 0.0000 22011.8883 -27325.8530 311.0611 -49337.7413 -27154.0930 310.0878 97.9080 120.3837 309656.5626 17.7482 17.5296 LDB: ============= START OF LOAD BALANCING ============== 7632.64 LDB: ============== END OF LOAD BALANCING =============== 7632.64 LDB: =============== DONE WITH MIGRATION ================ 7632.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7633 LDB: Largest compute 952 load 0.041973 is 13.8% of average load 0.303818 LDB: Average compute 0.010225 is 3.4% of average load 0.303818 LDB: TIME 7633 LOAD: AVG 0.303818 MAX 0.338513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7633 LOAD: AVG 0.303818 MAX 0.338513 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7633 LOAD: AVG 0.303818 MAX 0.320247 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7633.01 LDB: =============== DONE WITH MIGRATION ================ 7633.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41816500 -470.066 251.8 -87.8344 251.8 -1045.87 172.143 -87.8344 172.143 -624.533 GPRESSURE: 41816500 -659.906 370.143 -24.8048 145.591 -852.037 202.264 135.374 176.531 -624.354 PRESSAVG: 41816500 -6.19258 1.95103 18.6071 1.95103 -33.3838 -19.0164 18.6071 -19.0164 -34.512 GPRESSAVG: 41816500 -5.94749 0.826051 18.2616 3.25934 -33.9706 -19.3492 17.516 -16.7531 -34.4909 TIMING: 41816500 CPU: 7632.12, 0.00856617/step Wall: 7632.12, 0.00856617/step, 19.4726 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41816500 1927.7030 10325.9100 6815.6175 82.4539 -67697.0856 -808.4175 0.0000 0.0000 22022.8498 -27330.9688 311.2160 -49353.8186 -27169.6017 310.3295 -713.4896 -712.0991 312107.6846 -24.6961 -24.8030 PRESSURE: 41817000 -93.1614 30.3506 164.222 30.3506 267.762 67.6612 164.222 67.6612 415.384 GPRESSURE: 41817000 50.0027 -159.282 88.7699 145.61 397.403 184.727 -4.55745 -191.398 203.516 PRESSAVG: 41817000 -111.804 13.6059 -41.3071 13.6059 42.6747 -22.318 -41.3071 -22.318 22.1543 GPRESSAVG: 41817000 -112.033 11.0174 -43.4198 12.0837 42.9638 -23.634 -41.2851 -21.6866 21.899 TIMING: 41817000 CPU: 7636.39, 0.00852658/step Wall: 7636.39, 0.00852658/step, 19.3814 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41817000 1810.9731 10220.5088 6853.9623 81.6229 -67615.0932 -513.8298 0.0000 0.0000 21842.8108 -27319.0451 308.6718 -49161.8559 -27146.1723 310.7280 196.6614 216.9741 311134.3796 -15.6584 -15.7232 PRESSURE: 41817500 -517.226 226.222 28.9256 226.222 -449.42 -214.946 28.9256 -214.946 -468.305 GPRESSURE: 41817500 -563.92 81.7213 26.6168 -2.21869 -319.125 -114.601 184.085 -413.825 -469.625 PRESSAVG: 41817500 -70.0592 -10.1784 -22.1983 -10.1784 28.4389 -0.161648 -22.1983 -0.161648 -0.773724 GPRESSAVG: 41817500 -68.3223 -10.3608 -21.5931 -10.7444 27.278 -0.752135 -22.3858 -2.22526 -1.3679 TIMING: 41817500 CPU: 7640.69, 0.00859942/step Wall: 7640.69, 0.00859942/step, 19.5458 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41817500 1846.2974 10296.5142 6809.1976 89.5779 -67647.9660 -642.5840 0.0000 0.0000 22023.8614 -27225.1014 311.2303 -49248.9628 -27045.7885 310.2100 -478.3172 -450.8901 310965.9883 -14.1313 -14.1374 LDB: ============= START OF LOAD BALANCING ============== 7646.32 LDB: ============== END OF LOAD BALANCING =============== 7646.32 LDB: =============== DONE WITH MIGRATION ================ 7646.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7646.66 LDB: Largest compute 952 load 0.043327 is 14.5% of average load 0.299223 LDB: Average compute 0.010231 is 3.4% of average load 0.299223 LDB: TIME 7646.66 LOAD: AVG 0.299223 MAX 0.327243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7646.67 LOAD: AVG 0.299223 MAX 0.327243 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7646.67 LOAD: AVG 0.299223 MAX 0.314852 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7646.67 LDB: =============== DONE WITH MIGRATION ================ 7646.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41818000 -0.800475 95.676 -27.7721 95.676 -84.5104 23.6896 -27.7721 23.6896 -650.373 GPRESSURE: 41818000 -63.2908 97.0338 73.211 143.661 -153.633 102.072 -144.568 54.9169 -485.768 PRESSAVG: 41818000 -44.164 33.0605 14.0031 33.0605 36.3125 64.1002 14.0031 64.1002 14.921 GPRESSAVG: 41818000 -44.3895 31.8264 12.277 33.0808 36.4666 61.8028 15.5793 65.9125 15.5783 TIMING: 41818000 CPU: 7644.95, 0.00851926/step Wall: 7644.95, 0.00851926/step, 19.3624 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41818000 1817.8444 10309.2823 6833.0146 88.1755 -67770.8596 -609.1300 0.0000 0.0000 21727.1794 -27604.4935 307.0377 -49331.6729 -27426.2803 309.8269 -245.2278 -234.2304 310207.1847 2.3565 2.5518 PRESSURE: 41818500 50.6536 -140.185 172.413 -140.185 252.541 -146.643 172.413 -146.643 -222.342 GPRESSURE: 41818500 54.0682 46.1615 113.076 -172.848 300.368 -128.064 20.6039 -89.604 -203.978 PRESSAVG: 41818500 -106.895 64.0394 19.3488 64.0394 116.254 51.0579 19.3488 51.0579 27.1867 GPRESSAVG: 41818500 -105.838 64.7696 21.5587 63.4092 114.019 50.0025 19.073 52.9086 27.0656 TIMING: 41818500 CPU: 7649.21, 0.0085292/step Wall: 7649.21, 0.0085292/step, 19.3838 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41818500 1861.2692 10309.9042 6863.6242 90.1794 -67775.7122 -681.0209 0.0000 0.0000 21900.9323 -27430.8238 309.4931 -49331.7561 -27255.5229 309.5334 26.9507 50.1527 310107.9367 12.1819 11.7487 PRESSURE: 41819000 -380.456 -199.015 -41.0515 -199.015 -228.983 274.326 -41.0515 274.326 370.611 GPRESSURE: 41819000 -450.402 -310.986 188.058 -70.9824 -283.987 14.93 -194.881 210.839 507.811 PRESSAVG: 41819000 6.38785 28.1511 -11.6957 28.1511 -27.6027 20.3965 -11.6957 20.3965 22.18 GPRESSAVG: 41819000 4.44596 29.5857 -13.2021 28.3162 -27.2975 19.3773 -11.8754 21.5416 21.7922 TIMING: 41819000 CPU: 7653.47, 0.00850979/step Wall: 7653.47, 0.00850978/step, 19.3385 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41819000 1881.2622 10299.2364 6801.1081 82.0317 -67558.9748 -608.9764 0.0000 0.0000 22209.5926 -26894.7202 313.8550 -49104.3128 -26721.7824 310.6218 -79.6094 -75.5262 310667.7943 0.3217 -0.3531 PRESSURE: 41819500 -196.063 -70.2074 -90.7118 -70.2074 -435.668 -141.65 -90.7118 -141.65 -665.461 GPRESSURE: 41819500 -365.943 -32.2083 -234.151 -160.711 -277.503 -140.058 -324.88 -198.849 -619.188 PRESSAVG: 41819500 10.9231 82.9101 -32.7121 82.9101 5.79219 33.6839 -32.7121 33.6839 31.2635 GPRESSAVG: 41819500 11.808 85.8054 -33.568 82.2438 6.60563 34.7407 -32.7716 34.3601 31.3136 TIMING: 41819500 CPU: 7657.75, 0.00856449/step Wall: 7657.75, 0.00856449/step, 19.4616 hours remaining, 3808.742188 MB of memory in use. ENERGY: 41819500 1891.9753 10442.8226 6866.8391 89.4405 -67557.1698 -815.4754 0.0000 0.0000 21972.6324 -27108.9353 310.5064 -49081.5677 -26935.1528 311.8900 -432.3974 -420.8778 311376.1938 15.9929 16.5757 LDB: ============= START OF LOAD BALANCING ============== 7659.99 LDB: ============== END OF LOAD BALANCING =============== 7659.99 LDB: =============== DONE WITH MIGRATION ================ 7659.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7660.34 LDB: Largest compute 3248 load 0.036545 is 12.1% of average load 0.302509 LDB: Average compute 0.010194 is 3.4% of average load 0.302509 LDB: TIME 7660.34 LOAD: AVG 0.302509 MAX 0.33081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.74 MB LDB: TIME 7660.34 LOAD: AVG 0.302509 MAX 0.33081 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: TIME 7660.34 LOAD: AVG 0.302509 MAX 0.318772 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3808.74 MB LDB: ============== END OF LOAD BALANCING =============== 7660.35 LDB: =============== DONE WITH MIGRATION ================ 7660.35 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41820000 WRITING COORDINATES TO RESTART FILE AT STEP 41820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41820000 -764.792 -203.775 -149.062 -203.775 -1024.38 259.676 -149.062 259.676 -75.903 GPRESSURE: 41820000 -730.607 -321.638 -160.144 -154.179 -826.814 410.798 -132.961 181.144 -292.203 PRESSAVG: 41820000 -92.4806 22.2379 27.7841 22.2379 76.2157 9.0443 27.7841 9.0443 -7.83952 GPRESSAVG: 41820000 -92.0646 23.6787 28.312 21.4103 76.9459 9.5352 27.8008 8.87076 -9.50346 TIMING: 41820000 CPU: 7662.06, 0.00861199/step Wall: 7662.06, 0.00861199/step, 19.5684 hours remaining, 3814.742188 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: 41820000 1863.1016 10343.0026 6792.1366 94.1723 -67914.4746 -669.3123 0.0000 0.0000 22002.2267 -27489.1472 310.9246 -49491.3739 -27309.6619 310.4976 -621.6933 -616.5410 311784.0907 -8.0348 -8.2074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41820000 PRESSURE: 41820500 -607.118 -69.7052 -478.086 -69.7052 -961.719 -19.782 -478.086 -19.782 44.8873 GPRESSURE: 41820500 -646.84 -141.864 -456.184 -56.9368 -795.757 -65.5837 -445.355 75.194 -24.1289 PRESSAVG: 41820500 -52.7632 -35.3204 -19.9011 -35.3204 55.5771 41.3953 -19.9011 41.3953 40.9396 GPRESSAVG: 41820500 -53.6607 -36.4999 -22.5056 -34.4075 57.2068 39.4636 -20.5851 42.7603 41.4086 TIMING: 41820500 CPU: 7666.37, 0.00862896/step Wall: 7666.37, 0.00862896/step, 19.6057 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41820500 1904.2586 10385.4071 6877.0872 85.7822 -67821.6753 -631.2796 0.0000 0.0000 21916.8868 -27283.5330 309.7186 -49200.4198 -27113.0230 309.7151 -507.9830 -488.9087 312354.9139 14.5845 14.9849 PRESSURE: 41821000 -118.793 162.092 -136.913 162.092 -269.96 26.6598 -136.913 26.6598 -520.973 GPRESSURE: 41821000 -53.2233 -36.5814 -64.5514 233.868 -122.702 -176.922 -159.434 52.098 -609.605 PRESSAVG: 41821000 -52.7868 -15.2433 -51.1631 -15.2433 22.4952 13.3829 -51.1631 13.3829 -26.2858 GPRESSAVG: 41821000 -51.5875 -16.8756 -51.6417 -15.0224 23.3933 14.111 -50.8022 15.3798 -26.4292 TIMING: 41821000 CPU: 7670.71, 0.00868129/step Wall: 7670.71, 0.00868129/step, 19.7234 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41821000 1840.5222 10361.6992 6894.7624 86.7072 -67719.0075 -648.9701 0.0000 0.0000 21860.0689 -27324.2178 308.9157 -49184.2867 -27147.8143 310.4913 -303.2421 -261.8433 310738.2267 -18.8592 -18.2078 LDB: ============= START OF LOAD BALANCING ============== 7673.82 LDB: ============== END OF LOAD BALANCING =============== 7673.82 LDB: =============== DONE WITH MIGRATION ================ 7673.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7674.17 LDB: Largest compute 952 load 0.038584 is 13.0% of average load 0.297251 LDB: Average compute 0.010187 is 3.4% of average load 0.297251 LDB: TIME 7674.17 LOAD: AVG 0.297251 MAX 0.334337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7674.18 LOAD: AVG 0.297251 MAX 0.334337 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7674.18 LOAD: AVG 0.297251 MAX 0.313411 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7674.18 LDB: =============== DONE WITH MIGRATION ================ 7674.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41821500 -483.335 -170.95 -204.165 -170.95 -240.131 -229.397 -204.165 -229.397 -388.3 GPRESSURE: 41821500 -407.19 -100.728 -177.499 -220.483 -325.01 -116.527 -69.3292 -309.588 -341.981 PRESSAVG: 41821500 -65.8811 -8.61001 -15.545 -8.61001 13.5199 -5.63946 -15.545 -5.63946 -26.2862 GPRESSAVG: 41821500 -63.9839 -9.75699 -15.3744 -9.89987 11.8763 -4.76308 -17.1875 -6.02535 -26.221 TIMING: 41821500 CPU: 7675.01, 0.00859286/step Wall: 7675.01, 0.00859286/step, 19.5213 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41821500 1899.9217 10353.2953 6893.8569 78.6923 -67826.9462 -594.6102 0.0000 0.0000 21974.6196 -27221.1705 310.5344 -49195.7901 -27050.7513 310.7746 -370.5886 -358.0607 311727.1031 -26.2158 -26.1095 PRESSURE: 41822000 -5.28182 50.088 -35.0466 50.088 126.411 -233.216 -35.0466 -233.216 281.854 GPRESSURE: 41822000 -109.635 50.2827 -123.722 177.118 263.816 -152.299 -49.4366 -130.013 314.439 PRESSAVG: 41822000 -43.5812 -56.4427 -53.3667 -56.4427 60.7816 15.2218 -53.3667 15.2218 14.4136 GPRESSAVG: 41822000 -44.3622 -54.7212 -52.456 -58.2495 61.4817 13.411 -51.0376 15.1908 15.3927 TIMING: 41822000 CPU: 7679.28, 0.00854991/step Wall: 7679.28, 0.00854991/step, 19.4225 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41822000 1814.6285 10356.7324 6854.8689 77.2077 -67914.7092 -650.7891 0.0000 0.0000 22003.0070 -27459.0539 310.9356 -49462.0609 -27279.7338 309.8222 134.3276 156.2065 310423.8943 10.5380 10.8374 PRESSURE: 41822500 -20.6734 -277.71 476.175 -277.71 -151.437 241.327 476.175 241.327 22.7293 GPRESSURE: 41822500 51.5058 -124.755 366.501 -427.814 -115.433 196.828 313.055 173.544 -43.4116 PRESSAVG: 41822500 -27.5608 -16.722 13.5925 -16.722 -24.6021 -1.36751 13.5925 -1.36751 -51.7375 GPRESSAVG: 41822500 -27.1429 -16.9269 13.3556 -16.4154 -25.7591 -1.79631 11.4354 -2.47659 -50.5535 TIMING: 41822500 CPU: 7683.59, 0.00862115/step Wall: 7683.59, 0.00862115/step, 19.5832 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41822500 1840.9643 10265.4122 6878.8141 83.0145 -67925.5995 -562.4171 0.0000 0.0000 21834.3256 -27585.4859 308.5519 -49419.8115 -27420.0784 308.8886 -49.7937 -35.7794 311583.0583 -34.6335 -34.4851 LDB: ============= START OF LOAD BALANCING ============== 7687.54 LDB: ============== END OF LOAD BALANCING =============== 7687.54 LDB: =============== DONE WITH MIGRATION ================ 7687.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7687.89 LDB: Largest compute 754 load 0.043413 is 14.6% of average load 0.297581 LDB: Average compute 0.010216 is 3.4% of average load 0.297581 LDB: TIME 7687.89 LOAD: AVG 0.297581 MAX 0.325166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7687.9 LOAD: AVG 0.297581 MAX 0.325166 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7687.9 LOAD: AVG 0.297581 MAX 0.313667 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7687.9 LDB: =============== DONE WITH MIGRATION ================ 7687.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41823000 -447 -249.756 218.852 -249.756 59.8438 176.08 218.852 176.08 -73.1472 GPRESSURE: 41823000 -322.267 -155.655 208.626 -145.427 175.413 217.203 161.284 20.2598 -234.746 PRESSAVG: 41823000 -15.5016 -18.5466 52.3468 -18.5466 -4.00633 37.1368 52.3468 37.1368 6.67303 GPRESSAVG: 41823000 -14.9578 -18.7245 53.1162 -16.3268 -3.36353 38.3021 53.2301 36.6356 8.23411 TIMING: 41823000 CPU: 7687.88, 0.00857452/step Wall: 7687.88, 0.00857452/step, 19.4761 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41823000 1842.0518 10281.8637 6940.0550 80.2977 -67753.4114 -814.6139 0.0000 0.0000 21984.7528 -27439.0043 310.6776 -49423.7571 -27262.0586 308.7624 -153.4346 -127.1998 309803.8006 -4.2783 -3.3624 PRESSURE: 41823500 67.2431 13.5297 -82.3626 13.5297 -186.829 301.933 -82.3626 301.933 50.166 GPRESSURE: 41823500 117.664 74.6053 -139.196 -130.686 -172.904 216.518 -10.8709 208.001 9.71262 PRESSAVG: 41823500 -1.05122 -3.28369 5.23446 -3.28369 15.8225 -36.649 5.23446 -36.649 -6.4314 GPRESSAVG: 41823500 1.16192 -2.78264 5.60477 -6.04948 16.8272 -39.3852 6.70671 -36.3491 -7.43426 TIMING: 41823500 CPU: 7692.16, 0.00856949/step Wall: 7692.16, 0.00856949/step, 19.4634 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41823500 1846.0040 10242.1160 6885.5651 76.2134 -67900.8635 -555.2557 0.0000 0.0000 21839.7940 -27566.4267 308.6292 -49406.2208 -27399.8502 309.7210 -23.1399 -15.1759 309780.3461 2.7800 3.5183 PRESSURE: 41824000 151.433 464.928 49.9974 464.928 -365.807 160.289 49.9974 160.289 427.955 GPRESSURE: 41824000 179.891 186.528 117.704 539.951 -308.459 200.151 224.135 115.049 422.302 PRESSAVG: 41824000 12.2172 -38.9313 -15.7708 -38.9313 -10.3706 -2.02644 -15.7708 -2.02644 -27.2693 GPRESSAVG: 41824000 12.7921 -37.2542 -16.0902 -35.48 -11.0631 -4.05172 -15.2756 -1.60574 -25.863 TIMING: 41824000 CPU: 7696.46, 0.00858546/step Wall: 7696.46, 0.00858546/step, 19.4985 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41824000 1887.9565 10311.2897 6923.7581 83.6042 -67682.3055 -730.2676 0.0000 0.0000 21622.0497 -27583.9149 305.5521 -49205.9646 -27415.3973 309.1188 71.1937 97.9112 310692.8742 -8.4742 -8.0447 LDB: ============= START OF LOAD BALANCING ============== 7701.27 LDB: ============== END OF LOAD BALANCING =============== 7701.27 LDB: =============== DONE WITH MIGRATION ================ 7701.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7701.62 LDB: Largest compute 952 load 0.039621 is 13.4% of average load 0.295953 LDB: Average compute 0.010185 is 3.4% of average load 0.295953 LDB: TIME 7701.62 LOAD: AVG 0.295953 MAX 0.324722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7701.62 LOAD: AVG 0.295953 MAX 0.324722 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7701.62 LOAD: AVG 0.295953 MAX 0.311901 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7701.63 LDB: =============== DONE WITH MIGRATION ================ 7701.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41824500 -372.637 2.0035 -182.838 2.0035 -316.013 72.2594 -182.838 72.2594 -261.842 GPRESSURE: 41824500 -388.108 -53.1065 -149.413 62.6691 -193.513 174.758 -147.753 105.883 -289.785 PRESSAVG: 41824500 0.970692 -6.54235 -10.7917 -6.54235 -14.3174 -21.0354 -10.7917 -21.0354 -16.8228 GPRESSAVG: 41824500 1.29931 -5.10845 -10.8494 -6.76555 -13.8034 -21.677 -10.4283 -22.3572 -17.1188 TIMING: 41824500 CPU: 7700.74, 0.00855821/step Wall: 7700.74, 0.00855821/step, 19.4355 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41824500 1833.7960 10285.6357 6853.4185 85.7081 -68013.5696 -450.5925 0.0000 0.0000 21909.4635 -27496.1403 309.6137 -49405.6038 -27326.4871 309.0365 -316.8307 -290.4686 311201.2913 -10.0565 -9.8743 WRITING COORDINATES TO DCD FILE AT STEP 41825000 WRITING COORDINATES TO RESTART FILE AT STEP 41825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41825000 -265.611 292.582 -1.92251 292.582 -202.562 64.9647 -1.92251 64.9647 -1104.15 GPRESSURE: 41825000 -245.542 285.648 117.631 343.866 -157.551 -52.4257 -62.3408 133.287 -1124.14 PRESSAVG: 41825000 -1.55155 6.14722 46.1788 6.14722 24.9119 -19.9644 46.1788 -19.9644 -6.94884 GPRESSAVG: 41825000 -3.30097 8.9832 47.8402 7.89783 25.3893 -19.0046 47.1701 -18.7685 -6.13643 TIMING: 41825000 CPU: 7705.04, 0.00860749/step Wall: 7705.04, 0.00860749/step, 19.5462 hours remaining, 3814.742188 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: 41825000 1894.4754 10320.7727 6779.2040 77.5843 -67834.8927 -547.5634 0.0000 0.0000 21930.4819 -27379.9377 309.9107 -49310.4197 -27213.6573 308.7723 -524.1079 -509.0781 311780.0939 5.4705 5.3173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41825000 PRESSURE: 41825500 60.6043 -128.521 10.8898 -128.521 25.8088 68.2694 10.8898 68.2694 255.84 GPRESSURE: 41825500 196.124 -68.3182 -82.4039 149.886 98.1712 66.5339 133.735 -98.6775 78.4913 PRESSAVG: 41825500 -31.1647 -10.8793 54.2651 -10.8793 5.43487 -15.583 54.2651 -15.583 15.0119 GPRESSAVG: 41825500 -32.6793 -10.3365 55.4534 -10.047 7.28591 -15.5999 54.4305 -14.7889 14.4102 TIMING: 41825500 CPU: 7709.34, 0.00860361/step Wall: 7709.34, 0.00860361/step, 19.5362 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41825500 1886.5438 10266.1780 6878.6601 93.5715 -67636.7394 -627.9030 0.0000 0.0000 21871.0408 -27268.6483 309.0707 -49139.6890 -27095.3476 309.4923 114.0842 124.2622 310654.5452 -3.5727 -3.6611 LDB: ============= START OF LOAD BALANCING ============== 7715.02 LDB: ============== END OF LOAD BALANCING =============== 7715.02 LDB: =============== DONE WITH MIGRATION ================ 7715.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7715.36 LDB: Largest compute 754 load 0.040008 is 13.5% of average load 0.297406 LDB: Average compute 0.010230 is 3.4% of average load 0.297406 LDB: TIME 7715.36 LOAD: AVG 0.297406 MAX 0.323469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7715.36 LOAD: AVG 0.297406 MAX 0.323469 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7715.36 LOAD: AVG 0.297406 MAX 0.313574 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7715.37 LDB: =============== DONE WITH MIGRATION ================ 7715.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 41826000 -249.046 -199.69 -122.69 -199.69 8.43337 -58.4339 -122.69 -58.4339 -410.56 GPRESSURE: 41826000 -287.241 -291.153 -127.335 -301.923 8.05389 -88.9624 24.0565 -84.3361 -363.522 PRESSAVG: 41826000 -43.7869 -54.3893 -5.57797 -54.3893 22.6784 -2.92518 -5.57797 -2.92518 -16.3137 GPRESSAVG: 41826000 -43.7477 -56.613 -5.02397 -53.7366 21.4276 -1.95584 -6.53015 -2.61017 -16.0425 TIMING: 41826000 CPU: 7713.64, 0.00859455/step Wall: 7713.64, 0.00859455/step, 19.5144 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41826000 1846.1947 10340.8685 6871.4017 91.1739 -67635.5264 -695.1176 0.0000 0.0000 21910.3610 -27270.6442 309.6264 -49181.0052 -27088.8883 309.9954 -217.0575 -214.2365 311221.9893 -12.4741 -12.7875 PRESSURE: 41826500 692.463 -274 199.562 -274 -677.983 71.3337 199.562 71.3337 -187.694 GPRESSURE: 41826500 677.838 -365.396 116.399 -247.432 -501.879 -60.7429 112.03 -58.696 -239.625 PRESSAVG: 41826500 23.5632 -60.0377 -40.521 -60.0377 -14.2001 -12.9075 -40.521 -12.9075 -0.242369 GPRESSAVG: 41826500 22.7701 -59.2363 -40.0336 -61.4071 -13.7638 -12.0366 -39.267 -11.9705 -0.918377 TIMING: 41826500 CPU: 7717.92, 0.0085548/step Wall: 7717.92, 0.0085548/step, 19.423 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41826500 1875.8267 10414.8954 6892.8952 86.9659 -67900.6820 -553.8175 0.0000 0.0000 22182.4881 -27001.4282 313.4719 -49183.9162 -26836.8178 310.9618 -57.7380 -21.2220 309381.6767 3.0402 2.6960 PRESSURE: 41827000 74.6524 62.8905 -61.7205 62.8905 756.25 124.038 -61.7205 124.038 232.427 GPRESSURE: 41827000 196.825 13.9678 -64.1075 16.6008 811.647 134.723 159.95 26.9302 181.342 PRESSAVG: 41827000 74.6131 -15.1417 33.1598 -15.1417 -64.174 -21.7593 33.1598 -21.7593 15.3048 GPRESSAVG: 41827000 74.8822 -14.0313 34.4018 -16.0799 -66.4303 -22.2769 32.7612 -21.8338 16.7576 TIMING: 41827000 CPU: 7722.15, 0.00847606/step Wall: 7722.15, 0.00847606/step, 19.243 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41827000 1900.0080 10418.6068 6939.6440 71.9258 -67739.8224 -467.9236 0.0000 0.0000 21887.5705 -26989.9909 309.3043 -48877.5614 -26821.0697 311.4508 354.4431 396.6048 310374.7388 8.5813 8.4032 PRESSURE: 41827500 230.065 135.848 -91.75 135.848 242.966 -45.9263 -91.75 -45.9263 -69.4797 GPRESSURE: 41827500 300.636 26.1671 59.9191 -62.9445 287.661 -182.028 -60.6126 -24.4177 -136.185 PRESSAVG: 41827500 -2.15025 -7.13341 -13.9327 -7.13341 -43.4 32.6869 -13.9327 32.6869 -14.3039 GPRESSAVG: 41827500 -3.45842 -5.95426 -12.5191 -5.28791 -43.9815 32.8225 -14.3248 31.1566 -13.7984 TIMING: 41827500 CPU: 7726.36, 0.00840857/step Wall: 7726.36, 0.00840857/step, 19.0886 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41827500 1873.7494 10357.7743 6840.0971 67.8027 -67683.4065 -596.2673 0.0000 0.0000 21939.9908 -27200.2593 310.0451 -49140.2502 -27034.1981 311.3488 134.5171 150.7042 312860.8508 -19.9514 -20.4128 LDB: ============= START OF LOAD BALANCING ============== 7728.59 LDB: ============== END OF LOAD BALANCING =============== 7728.59 LDB: =============== DONE WITH MIGRATION ================ 7728.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7728.93 LDB: Largest compute 754 load 0.041458 is 14.0% of average load 0.295430 LDB: Average compute 0.010153 is 3.4% of average load 0.295430 LDB: TIME 7728.93 LOAD: AVG 0.29543 MAX 0.325453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7728.93 LOAD: AVG 0.29543 MAX 0.325453 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7728.93 LOAD: AVG 0.29543 MAX 0.310772 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7728.94 LDB: =============== DONE WITH MIGRATION ================ 7728.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41828000 593.902 -107.031 366.491 -107.031 -41.2836 120.7 366.491 120.7 -893.744 GPRESSURE: 41828000 552.114 -37.3775 326.774 56.0389 99.6216 61.0321 257.101 165.179 -875.728 PRESSAVG: 41828000 -5.25492 -54.3971 6.10557 -54.3971 -3.70814 6.12511 6.10557 6.12511 -0.708852 GPRESSAVG: 41828000 -6.21487 -53.4941 5.34943 -52.7907 -1.5152 5.45058 3.9199 5.7255 -1.76394 TIMING: 41828000 CPU: 7730.6, 0.00847514/step Wall: 7730.6, 0.00847514/step, 19.2386 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41828000 1848.7475 10363.8176 6873.5391 78.8854 -68003.7530 -456.7881 0.0000 0.0000 22234.4096 -27061.1419 314.2057 -49295.5515 -26886.3594 311.1637 -113.7084 -74.6639 311095.1703 -3.2240 -3.1647 PRESSURE: 41828500 -753.008 -10.4332 -509.793 -10.4332 -561.009 -101.266 -509.793 -101.266 -118.823 GPRESSURE: 41828500 -560.892 17.1155 -603.433 -108.639 -646.604 -152.795 -288.229 -241.154 -137.351 PRESSAVG: 41828500 24.4997 -93.8195 -36.0559 -93.8195 -32.2112 -12.8828 -36.0559 -12.8828 24.452 GPRESSAVG: 41828500 25.467 -93.776 -36.33 -91.8721 -32.2104 -12.0077 -33.2674 -12.4095 24.8073 TIMING: 41828500 CPU: 7734.83, 0.00847766/step Wall: 7734.83, 0.00847766/step, 19.2431 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41828500 1917.1127 10398.9303 6871.0826 84.0460 -67712.4810 -670.7880 0.0000 0.0000 22054.9753 -27057.1221 311.6700 -49112.0975 -26890.0049 310.9417 -477.6136 -448.2823 312169.6863 5.5802 6.0213 PRESSURE: 41829000 -490.43 -213.648 240.001 -213.648 -178.127 -351.708 240.001 -351.708 115.878 GPRESSURE: 41829000 -340.605 -10.7808 104.464 -130.913 -237.332 -325.614 467.808 -273.629 132.714 PRESSAVG: 41829000 8.71051 -86.8886 23.0933 -86.8886 -25.0332 -40.566 23.0933 -40.566 14.4021 GPRESSAVG: 41829000 8.2025 -86.9395 23.1056 -87.3419 -24.924 -41.6149 25.8197 -39.4142 15.9393 TIMING: 41829000 CPU: 7739.08, 0.00848252/step Wall: 7739.08, 0.00848252/step, 19.253 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41829000 1879.9613 10359.2137 6827.7067 74.0446 -67615.7148 -591.4588 0.0000 0.0000 22005.3811 -27060.8662 310.9692 -49066.2473 -26891.2746 310.9145 -184.2263 -148.4077 313073.0142 -0.6402 -0.2607 LDB: ============= START OF LOAD BALANCING ============== 7742.15 LDB: ============== END OF LOAD BALANCING =============== 7742.15 LDB: =============== DONE WITH MIGRATION ================ 7742.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7742.48 LDB: Largest compute 952 load 0.042205 is 14.3% of average load 0.294461 LDB: Average compute 0.010133 is 3.4% of average load 0.294461 LDB: TIME 7742.48 LOAD: AVG 0.294461 MAX 0.313987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7742.49 LOAD: AVG 0.294461 MAX 0.313987 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7742.49 LOAD: AVG 0.294461 MAX 0.310078 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7742.49 LDB: =============== DONE WITH MIGRATION ================ 7742.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41829500 84.6221 -185.084 -207.525 -185.084 -279.426 -511.385 -207.525 -511.385 137.307 GPRESSURE: 41829500 126.914 -195.515 -158.683 -308.954 -302.574 -529.886 -314.672 -511.544 87.7472 PRESSAVG: 41829500 23.7001 -88.9314 26.9529 -88.9314 -37.8698 -80.6771 26.9529 -80.6771 -0.657256 GPRESSAVG: 41829500 22.7499 -89.7182 26.0131 -88.6308 -37.3805 -80.9578 24.3785 -79.7444 -1.35761 TIMING: 41829500 CPU: 7743.29, 0.00843084/step Wall: 7743.29, 0.00843084/step, 19.1345 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41829500 1869.5707 10398.7325 6850.1733 82.7864 -67776.2009 -402.0796 0.0000 0.0000 21957.3579 -27019.6597 310.2905 -48977.0176 -26846.8109 310.6387 -19.1655 -29.3043 312911.1533 -4.9423 -5.3294 WRITING COORDINATES TO DCD FILE AT STEP 41830000 WRITING COORDINATES TO RESTART FILE AT STEP 41830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41830000 -499.502 -75.6386 90.372 -75.6386 -737.253 90.7226 90.372 90.7226 -288.613 GPRESSURE: 41830000 -573.958 -206.274 62.2393 -238.914 -724.284 83.1346 31.5029 -109.872 -195.473 PRESSAVG: 41830000 5.84489 -62.608 0.161846 -62.608 -34.0447 -27.0513 0.161846 -27.0513 -13.8882 GPRESSAVG: 41830000 8.3864 -61.6731 0.786736 -64.7428 -34.5732 -26.1572 0.0520763 -28.4658 -14.6073 TIMING: 41830000 CPU: 7747.54, 0.00848814/step Wall: 7747.54, 0.00848814/step, 19.2634 hours remaining, 3814.742188 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: 41830000 1917.3187 10378.5320 6842.9925 84.4890 -67603.6062 -615.6645 0.0000 0.0000 21846.4639 -27149.4747 308.7234 -48995.9385 -26987.9870 311.5959 -508.4558 -497.9049 312792.1954 -14.0294 -13.5980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41830000 PRESSURE: 41830500 352.713 2.40039 11.7948 2.40039 -708.895 87.7603 11.7948 87.7603 -292.026 GPRESSURE: 41830500 205.256 101.869 89.3174 -40.9256 -480.292 105.757 -34.018 39.4118 -263.948 PRESSAVG: 41830500 67.0002 -50.7448 30.5179 -50.7448 -90.6954 -25.3659 30.5179 -25.3659 -3.36231 GPRESSAVG: 41830500 64.5188 -49.7653 31.4681 -50.4413 -90.0477 -26.7001 30.7194 -24.5436 -3.42186 TIMING: 41830500 CPU: 7751.75, 0.0084364/step Wall: 7751.75, 0.0084364/step, 19.1448 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41830500 1855.4141 10408.3770 6831.8782 93.0206 -67742.2196 -593.6062 0.0000 0.0000 22206.0731 -26941.0628 313.8052 -49147.1359 -26751.2867 311.4352 -216.0692 -179.6614 311760.6276 -9.0192 -9.6502 LDB: ============= START OF LOAD BALANCING ============== 7755.67 LDB: ============== END OF LOAD BALANCING =============== 7755.67 LDB: =============== DONE WITH MIGRATION ================ 7755.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7756 LDB: Largest compute 754 load 0.041189 is 13.8% of average load 0.298634 LDB: Average compute 0.010238 is 3.4% of average load 0.298634 LDB: TIME 7756.01 LOAD: AVG 0.298634 MAX 0.326808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7756.01 LOAD: AVG 0.298634 MAX 0.326808 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7756.01 LOAD: AVG 0.298634 MAX 0.314947 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7756.01 LDB: =============== DONE WITH MIGRATION ================ 7756.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41831000 359.375 256.314 395.566 256.314 187.558 -270.409 395.566 -270.409 7.77417 GPRESSURE: 41831000 345.476 21.31 390.151 277.358 124.517 -78.5124 226.326 -171.117 129.554 PRESSAVG: 41831000 -25.6005 18.4026 -23.0963 18.4026 6.06962 20.9013 -23.0963 20.9013 17.1157 GPRESSAVG: 41831000 -24.9811 19.2133 -22.7453 17.1908 5.75628 19.7956 -21.6472 21.2949 16.5738 TIMING: 41831000 CPU: 7756, 0.00848563/step Wall: 7756, 0.00848563/step, 19.2553 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41831000 1913.0762 10446.4565 6897.3635 68.3778 -68037.3515 -519.7847 0.0000 0.0000 21947.8464 -27284.0159 310.1561 -49231.8623 -27109.5555 311.5901 184.9025 199.8488 310480.6919 -0.8050 -0.8837 PRESSURE: 41831500 -123.907 156.83 135.206 156.83 -655.391 -161.888 135.206 -161.888 16.1384 GPRESSURE: 41831500 37.2563 85.9025 213.642 249.005 -601.688 -92.8633 101.424 -308.036 -77.4284 PRESSAVG: 41831500 -17.1304 -12.3798 -24.9111 -12.3798 14.0313 3.3637 -24.9111 3.3637 -32.5403 GPRESSAVG: 41831500 -16.7146 -14.4634 -22.4235 -11.4256 11.9037 4.43294 -24.1936 0.455082 -32.2686 TIMING: 41831500 CPU: 7760.23, 0.00847637/step Wall: 7760.23, 0.00847637/step, 19.2331 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41831500 1855.2303 10238.9200 6782.0095 83.8534 -67740.8527 -617.9483 0.0000 0.0000 21865.7537 -27533.0340 308.9960 -49398.7877 -27363.1038 310.0997 -254.3866 -213.9535 312018.4632 -11.8798 -12.3598 PRESSURE: 41832000 499.001 91.207 -161.094 91.207 339.301 -146.63 -161.094 -146.63 388.661 GPRESSURE: 41832000 505.088 103.385 -96.8904 170.738 417.034 -94.506 -168.305 -386.165 358.281 PRESSAVG: 41832000 42.668 32.153 24.6599 32.153 -10.1282 -13.4166 24.6599 -13.4166 27.5914 GPRESSAVG: 41832000 43.2012 30.8626 23.0813 32.588 -9.7228 -12.4829 26.4002 -13.299 28.8361 TIMING: 41832000 CPU: 7764.51, 0.00854857/step Wall: 7764.51, 0.00854857/step, 19.3957 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41832000 1823.2455 10325.2432 6845.2300 81.6584 -67829.9222 -732.9050 0.0000 0.0000 21875.0080 -27612.4422 309.1268 -49487.4502 -27442.3858 309.4134 408.9876 426.8008 309588.5572 20.0437 20.7715 LDB: ============= START OF LOAD BALANCING ============== 7769.31 LDB: ============== END OF LOAD BALANCING =============== 7769.31 LDB: =============== DONE WITH MIGRATION ================ 7769.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7769.65 LDB: Largest compute 952 load 0.040593 is 13.7% of average load 0.297160 LDB: Average compute 0.010198 is 3.4% of average load 0.297160 LDB: TIME 7769.65 LOAD: AVG 0.29716 MAX 0.317688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7769.65 LOAD: AVG 0.29716 MAX 0.317688 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7769.65 LOAD: AVG 0.29716 MAX 0.313101 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7769.65 LDB: =============== DONE WITH MIGRATION ================ 7769.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41832500 -118.605 61.1088 -16.4744 61.1088 439.126 -6.43497 -16.4744 -6.43497 -275.543 GPRESSURE: 41832500 -188.38 216.642 -153.121 218.632 360.036 -24.5247 0.0834358 175.608 -166.863 PRESSAVG: 41832500 42.5584 8.46714 14.5667 8.46714 -20.5563 -15.0504 14.5667 -15.0504 19.6448 GPRESSAVG: 41832500 40.6825 7.48495 15.6637 7.7665 -19.6628 -17.0413 13.3902 -15.3521 19.5749 TIMING: 41832500 CPU: 7768.79, 0.00856016/step Wall: 7768.79, 0.00856016/step, 19.4209 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41832500 1838.8662 10310.6173 6835.8863 81.4435 -67906.1873 -602.0930 0.0000 0.0000 21895.4742 -27545.9929 309.4160 -49441.4671 -27373.5989 308.3414 14.9926 1.5975 311441.1929 13.8823 13.5315 PRESSURE: 41833000 139.3 165.142 10.9592 165.142 101.014 -91.1112 10.9592 -91.1112 51.0247 GPRESSURE: 41833000 138.404 23.8428 51.9064 402 73.5496 -176.662 117.962 9.48774 125.452 PRESSAVG: 41833000 -0.108204 83.2812 -44.2063 83.2812 35.314 -5.97759 -44.2063 -5.97759 28.9567 GPRESSAVG: 41833000 -0.155347 83.4524 -45.2489 83.7837 36.6362 -7.32103 -44.7466 -7.99673 27.4103 TIMING: 41833000 CPU: 7773.04, 0.00850556/step Wall: 7773.04, 0.00850556/step, 19.2958 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41833000 1920.5896 10297.6363 6892.3749 71.1089 -67974.9517 -390.9579 0.0000 0.0000 21891.2531 -27292.9467 309.3564 -49184.1999 -27126.9151 309.4917 97.1129 112.4684 311316.4084 21.3875 21.2970 PRESSURE: 41833500 445.852 47.834 122.888 47.834 362.148 49.8269 122.888 49.8269 92.312 GPRESSURE: 41833500 469.034 91.3406 -11.7612 65.4071 166.487 150.93 241.218 221.949 262.03 PRESSAVG: 41833500 -33.9197 -5.07549 -31.7956 -5.07549 24.5576 5.46558 -31.7956 5.46558 -12.5261 GPRESSAVG: 41833500 -34.1024 -4.33301 -31.7316 -5.07172 23.4642 5.45441 -33.7785 6.90675 -9.4484 TIMING: 41833500 CPU: 7777.27, 0.00845936/step Wall: 7777.27, 0.00845936/step, 19.1898 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41833500 1832.3688 10291.0113 6857.0958 69.4012 -67912.9666 -426.6041 0.0000 0.0000 21903.4211 -27386.2727 309.5283 -49289.6938 -27205.0514 309.6583 300.1038 299.1835 311162.5434 -7.2961 -6.6955 LDB: ============= START OF LOAD BALANCING ============== 7782.92 LDB: ============== END OF LOAD BALANCING =============== 7782.92 LDB: =============== DONE WITH MIGRATION ================ 7782.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7783.27 LDB: Largest compute 952 load 0.040833 is 13.5% of average load 0.302965 LDB: Average compute 0.010235 is 3.4% of average load 0.302965 LDB: TIME 7783.27 LOAD: AVG 0.302965 MAX 0.334497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7783.27 LOAD: AVG 0.302965 MAX 0.334497 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7783.28 LOAD: AVG 0.302965 MAX 0.319053 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7783.28 LDB: =============== DONE WITH MIGRATION ================ 7783.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 41834000 184.032 82.8615 -194.215 82.8615 40.1276 -219.753 -194.215 -219.753 -169.852 GPRESSURE: 41834000 -14.1072 175.576 -159.338 294.992 125.493 -195.545 -292.83 -291.71 -21.9248 PRESSAVG: 41834000 18.7896 -6.05236 41.4543 -6.05236 -12.187 -0.826445 41.4543 -0.826445 -16.748 GPRESSAVG: 41834000 22.1126 -6.60301 40.1266 -6.16085 -11.8108 -0.511615 41.4564 -1.98064 -16.4952 TIMING: 41834000 CPU: 7781.55, 0.00856338/step Wall: 7781.55, 0.00856338/step, 19.4246 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41834000 1865.5587 10390.2967 6849.1020 77.3544 -67783.6292 -578.5007 0.0000 0.0000 22091.7428 -27088.0752 312.1896 -49179.8180 -26917.3064 311.4104 18.1026 29.8202 310953.7708 -3.3818 -2.0645 PRESSURE: 41834500 -38.6728 -35.1506 -41.7585 -35.1506 -282.608 337.154 -41.7585 337.154 190.767 GPRESSURE: 41834500 -0.00651679 -276.077 65.3655 50.5216 -286.847 252.732 -114.383 355.165 252.633 PRESSAVG: 41834500 34.4563 74.585 1.3916 74.585 -32.2085 0.39878 1.3916 0.39878 -27.2107 GPRESSAVG: 41834500 33.3689 73.5981 2.3576 75.1954 -32.4244 2.06158 0.649801 -1.44742 -26.5223 TIMING: 41834500 CPU: 7785.78, 0.00846265/step Wall: 7785.78, 0.00846265/step, 19.1949 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41834500 1899.6297 10266.1943 6908.9037 88.4095 -67868.4980 -490.6282 0.0000 0.0000 22019.8378 -27176.1513 311.1734 -49195.9891 -27005.5634 310.8202 -43.5048 -11.4070 312060.2430 -8.3210 -8.5259 WRITING COORDINATES TO DCD FILE AT STEP 41835000 WRITING COORDINATES TO RESTART FILE AT STEP 41835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41835000 -640.827 -171.784 -522.75 -171.784 -169.919 114.465 -522.75 114.465 229.795 GPRESSURE: 41835000 -694.682 85.8713 -555.045 -106.36 -39.6341 -37.8047 -204.848 213.574 253.265 PRESSAVG: 41835000 72.9297 11.1212 12.2075 11.1212 11.9982 1.16996 12.2075 1.16996 -9.39535 GPRESSAVG: 41835000 72.9353 11.5493 12.2664 8.87112 9.08932 1.70463 11.132 1.35576 -8.52102 TIMING: 41835000 CPU: 7790.12, 0.00866935/step Wall: 7790.12, 0.00866935/step, 19.6626 hours remaining, 3814.742188 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: 41835000 1844.2274 10235.0572 6834.2049 80.2393 -67455.0856 -798.0524 0.0000 0.0000 22102.6468 -27156.7624 312.3437 -49259.4091 -26982.0365 311.0659 -193.6504 -160.3504 312669.2893 25.1775 24.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41835000 PRESSURE: 41835500 -70.7192 -297.853 353.879 -297.853 190.402 -434.813 353.879 -434.813 604.499 GPRESSURE: 41835500 -174.558 -255.234 461.692 -334.932 270.212 -401.7 282.764 -291.33 643.036 PRESSAVG: 41835500 25.0307 -36.137 18.865 -36.137 25.3074 14.3048 18.865 14.3048 21.1031 GPRESSAVG: 41835500 25.7027 -37.6105 16.5398 -34.8235 23.5507 12.5018 20.2044 13.7461 20.8309 TIMING: 41835500 CPU: 7794.46, 0.00867361/step Wall: 7794.46, 0.00867361/step, 19.671 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41835500 1840.4464 10409.4150 6824.7551 90.2538 -67763.6368 -544.6774 0.0000 0.0000 22151.6727 -26991.7712 313.0365 -49143.4439 -26819.1627 311.6357 241.3941 246.2299 311478.6567 23.8137 23.3614 LDB: ============= START OF LOAD BALANCING ============== 7796.69 LDB: ============== END OF LOAD BALANCING =============== 7796.69 LDB: =============== DONE WITH MIGRATION ================ 7796.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7797.02 LDB: Largest compute 143 load 0.039603 is 13.4% of average load 0.295406 LDB: Average compute 0.010166 is 3.4% of average load 0.295406 LDB: TIME 7797.03 LOAD: AVG 0.295406 MAX 0.325553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7797.03 LOAD: AVG 0.295406 MAX 0.325553 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7797.03 LOAD: AVG 0.295406 MAX 0.31136 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7797.03 LDB: =============== DONE WITH MIGRATION ================ 7797.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41836000 525.888 -111.472 -187.251 -111.472 -307.498 15.8236 -187.251 15.8236 -261.481 GPRESSURE: 41836000 401.593 -70.1687 -220.436 15.3323 -221.48 -28.4975 -457.415 115.328 -200.296 PRESSAVG: 41836000 6.96383 92.177 27.0361 92.177 0.885513 -49.9482 27.0361 -49.9482 0.263799 GPRESSAVG: 41836000 7.24179 92.2575 27.2426 92.9296 0.820264 -49.9462 25.4493 -48.989 -1.1508 TIMING: 41836000 CPU: 7798.7, 0.0084928/step Wall: 7798.7, 0.0084928/step, 19.2598 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41836000 1917.5941 10366.1027 6853.1458 82.7200 -67717.9479 -521.1634 0.0000 0.0000 22058.0776 -26961.4710 311.7138 -49019.5486 -26785.1779 311.3696 -14.3635 -6.7280 311731.2830 2.7044 2.3038 PRESSURE: 41836500 -189.629 86.6231 118.628 86.6231 159.962 170.277 118.628 170.277 32.744 GPRESSURE: 41836500 23.9135 51.0511 136.065 142.174 24.4639 198.14 41.3667 44.8317 0.764198 PRESSAVG: 41836500 67.8429 29.1692 -7.67311 29.1692 10.9038 7.34316 -7.67311 7.34316 2.4238 GPRESSAVG: 41836500 66.59 28.6748 -9.3929 32.3489 12.5709 8.63697 -7.73902 5.68017 2.05593 TIMING: 41836500 CPU: 7802.96, 0.00850651/step Wall: 7802.96, 0.00850651/step, 19.2897 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41836500 1892.5506 10275.1623 6799.8258 82.0484 -67623.9793 -596.8336 0.0000 0.0000 21959.6468 -27211.5791 310.3229 -49171.2259 -27041.7381 311.0544 1.0258 16.3805 312179.9685 27.0568 27.0723 PRESSURE: 41837000 43.0647 -95.3684 -228.692 -95.3684 317.624 238.137 -228.692 238.137 650.061 GPRESSURE: 41837000 -32.2929 -60.2467 -243.944 -259.242 455.733 129.123 -250.239 176.277 662.518 PRESSAVG: 41837000 19.976 -37.1227 23.2535 -37.1227 -31.4195 42.043 23.2535 42.043 27.823 GPRESSAVG: 41837000 19.6986 -35.0806 23.1105 -36.0407 -30.7975 40.6604 23.2609 41.2101 28.0527 TIMING: 41837000 CPU: 7807.23, 0.00854974/step Wall: 7807.23, 0.00854974/step, 19.3865 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41837000 1892.0507 10265.6293 6788.4157 81.8073 -68175.8664 -224.2635 0.0000 0.0000 22043.9993 -27328.2277 311.5149 -49372.2270 -27149.0383 309.6330 336.9165 361.9861 312566.5464 5.4598 5.6513 LDB: ============= START OF LOAD BALANCING ============== 7810.33 LDB: ============== END OF LOAD BALANCING =============== 7810.33 LDB: =============== DONE WITH MIGRATION ================ 7810.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7810.67 LDB: Largest compute 952 load 0.039333 is 13.2% of average load 0.298643 LDB: Average compute 0.010154 is 3.4% of average load 0.298643 LDB: TIME 7810.67 LOAD: AVG 0.298643 MAX 0.326236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7810.67 LOAD: AVG 0.298643 MAX 0.326236 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7810.68 LOAD: AVG 0.298643 MAX 0.314693 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7810.68 LDB: =============== DONE WITH MIGRATION ================ 7810.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 41837500 47.4391 -108.435 -150.164 -108.435 64.1016 95.9489 -150.164 95.9489 618.655 GPRESSURE: 41837500 214.167 -94.9437 -165.044 -126.563 -29.347 -50.8272 -9.49903 112.03 517.842 PRESSAVG: 41837500 78.9837 -5.97376 0.587432 -5.97376 4.69416 -23.463 0.587432 -23.463 -14.4818 GPRESSAVG: 41837500 81.4111 -5.33889 -0.659797 -7.24507 5.23925 -22.0119 1.35905 -24.1886 -14.704 TIMING: 41837500 CPU: 7811.48, 0.00850552/step Wall: 7811.48, 0.00850552/step, 19.2851 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41837500 1820.3923 10380.1498 6833.3509 72.8517 -67857.6633 -544.5428 0.0000 0.0000 21959.8505 -27335.6110 310.3257 -49295.4615 -27161.2096 308.7649 243.3986 234.2206 311824.1757 23.0654 23.9821 PRESSURE: 41838000 155.591 75.0532 -178.765 75.0532 44.3724 -38.0922 -178.765 -38.0922 470.892 GPRESSURE: 41838000 239.386 163.346 -103.445 51.1958 126.745 117.041 -257.827 113.581 301.042 PRESSAVG: 41838000 6.30547 15.2031 -14.3334 15.2031 -13.5537 8.80221 -14.3334 8.80221 -19.887 GPRESSAVG: 41838000 7.71081 14.9714 -14.6599 13.095 -12.1756 8.17907 -14.8964 10.8178 -20.8009 TIMING: 41838000 CPU: 7815.77, 0.00856435/step Wall: 7815.77, 0.00856435/step, 19.4173 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41838000 1789.4019 10338.8721 6854.3911 87.8790 -67759.4779 -669.7616 0.0000 0.0000 21992.2934 -27366.4019 310.7842 -49358.6953 -27192.1745 308.9853 223.6184 222.3908 310519.3033 -9.0451 -8.4219 PRESSURE: 41838500 460.967 -209.754 24.534 -209.754 622.515 99.6648 24.534 99.6648 66.2795 GPRESSURE: 41838500 638.612 -115.301 40.0252 -143.878 603.112 143.61 -165.414 102.31 -37.4033 PRESSAVG: 41838500 -44.7436 12.7045 32.8977 12.7045 46.6914 -4.48437 32.8977 -4.48437 1.55755 GPRESSAVG: 41838500 -45.815 12.9302 35.0421 14.2082 46.3304 -4.75558 34.0134 -5.27763 1.54134 TIMING: 41838500 CPU: 7820.02, 0.00850911/step Wall: 7820.02, 0.00850911/step, 19.2909 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41838500 1879.8200 10395.2267 6854.7627 87.9931 -67901.2249 -486.9463 0.0000 0.0000 22031.3503 -27139.0183 311.3361 -49170.3686 -26975.6411 309.0846 383.2538 401.4402 310753.6081 1.1685 0.6856 LDB: ============= START OF LOAD BALANCING ============== 7823.95 LDB: ============== END OF LOAD BALANCING =============== 7823.95 LDB: =============== DONE WITH MIGRATION ================ 7823.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7824.29 LDB: Largest compute 130 load 0.040165 is 13.5% of average load 0.297210 LDB: Average compute 0.010224 is 3.4% of average load 0.297210 LDB: TIME 7824.29 LOAD: AVG 0.29721 MAX 0.319662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7824.3 LOAD: AVG 0.29721 MAX 0.319662 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7824.3 LOAD: AVG 0.29721 MAX 0.313427 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7824.3 LDB: =============== DONE WITH MIGRATION ================ 7824.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41839000 201.827 157.509 -225.704 157.509 379.058 -188.758 -225.704 -188.758 68.816 GPRESSURE: 41839000 264.872 148.692 -117.49 198.39 387.346 -116.06 -123.255 -369.551 120.172 PRESSAVG: 41839000 -42.6843 -54.7054 42.5496 -54.7054 48.216 -70.6929 42.5496 -70.6929 14.9378 GPRESSAVG: 41839000 -43.1293 -54.9767 40.8998 -56.408 46.4337 -69.4461 41.7679 -71.2077 15.8838 TIMING: 41839000 CPU: 7824.27, 0.00849183/step Wall: 7824.27, 0.00849183/step, 19.2505 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41839000 1876.0997 10361.5785 6807.8023 81.1138 -67766.6151 -579.9560 0.0000 0.0000 21912.3503 -27307.6265 309.6545 -49219.9768 -27129.9543 310.5068 216.5668 257.4635 310847.7237 6.8232 6.3961 PRESSURE: 41839500 -172.11 74.2817 -237.925 74.2817 -263.391 533.7 -237.925 533.7 -287.637 GPRESSURE: 41839500 -146.729 5.58371 -273.349 -0.925177 -130.589 567.311 -85.744 584.341 -310.818 PRESSAVG: 41839500 41.1847 11.9758 28.5306 11.9758 -6.17388 21.0698 28.5306 21.0698 -5.28912 GPRESSAVG: 41839500 40.9987 11.4282 29.0032 10.6102 -4.45709 20.8087 30.771 23.4409 -6.17406 TIMING: 41839500 CPU: 7828.52, 0.00850357/step Wall: 7828.52, 0.00850357/step, 19.2759 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41839500 1868.2528 10297.7202 6861.4590 93.6856 -67821.8663 -634.5144 0.0000 0.0000 22067.3432 -27267.9198 311.8448 -49335.2631 -27088.2474 310.2926 -241.0462 -196.0452 310571.0557 9.9072 10.1225 PRESSURE: 41840000 -222.981 217.49 153.31 217.49 191.722 -56.2198 153.31 -56.2198 -620.151 GPRESSURE: 41840000 -60.5536 208.696 8.6531 -7.00546 -86.5448 -211.626 109.034 126.613 -480.136 PRESSAVG: 41840000 -15.3728 -29.5561 -22.4179 -29.5561 38.0164 -5.96738 -22.4179 -5.96738 4.34057 GPRESSAVG: 41840000 -17.1387 -28.8367 -23.1131 -28.9002 37.4106 -6.52316 -23.7542 -6.32372 4.98797 TIMING: 41840000 CPU: 7832.82, 0.00861153/step Wall: 7832.82, 0.00861153/step, 19.5195 hours remaining, 3814.742188 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: 41840000 1911.1784 10438.1671 6868.1854 94.3639 -67710.4779 -772.5974 0.0000 0.0000 21791.3426 -27379.8379 307.9445 -49171.1805 -27215.1745 309.2652 -217.1366 -209.0783 311223.2006 8.9947 8.4200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41840000 WRITING COORDINATES TO DCD FILE AT STEP 41840000 WRITING COORDINATES TO RESTART FILE AT STEP 41840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7837.64 LDB: ============== END OF LOAD BALANCING =============== 7837.64 LDB: =============== DONE WITH MIGRATION ================ 7837.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7837.98 LDB: Largest compute 754 load 0.039132 is 13.1% of average load 0.299530 LDB: Average compute 0.010216 is 3.4% of average load 0.299530 LDB: TIME 7837.98 LOAD: AVG 0.29953 MAX 0.323229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7837.99 LOAD: AVG 0.29953 MAX 0.323229 PROXIES: TOTAL 1089 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7837.99 LOAD: AVG 0.29953 MAX 0.315183 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7837.99 LDB: =============== DONE WITH MIGRATION ================ 7837.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41840500 -435.731 64.5172 -58.3384 64.5172 25.1549 -234.133 -58.3384 -234.133 -23.884 GPRESSURE: 41840500 -247.74 134.186 -50.3452 246.785 -23.5594 -277.321 69.6354 -272.792 -174.491 PRESSAVG: 41840500 -74.7768 -6.85628 -11.0316 -6.85628 48.6339 5.84933 -11.0316 5.84933 -8.71966 GPRESSAVG: 41840500 -74.302 -7.23055 -10.0623 -8.09237 47.8483 6.93055 -10.7446 5.00859 -7.08178 TIMING: 41840500 CPU: 7837.13, 0.00860941/step Wall: 7837.13, 0.00860941/step, 19.5135 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41840500 1883.1116 10325.3572 6819.8013 78.0037 -67862.4740 -670.8399 0.0000 0.0000 22178.9114 -27248.1288 313.4214 -49427.0402 -27071.1366 309.7568 -144.8199 -148.5967 311616.2562 -11.6209 -11.1785 PRESSURE: 41841000 297.249 46.0817 -44.5434 46.0817 -209.757 -267.165 -44.5434 -267.165 -574.218 GPRESSURE: 41841000 245.684 30.6977 -109.113 -48.4745 -146.395 -218.549 -15.6007 -148.102 -565.315 PRESSAVG: 41841000 -30.7499 -73.4567 -27.4831 -73.4567 -9.422 68.8646 -27.4831 68.8646 -10.2144 GPRESSAVG: 41841000 -29.9511 -74.8144 -30.865 -74.4546 -8.77222 67.1133 -26.4752 68.8601 -10.7329 TIMING: 41841000 CPU: 7841.4, 0.00855117/step Wall: 7841.4, 0.00855117/step, 19.3803 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41841000 1856.1887 10426.8068 6870.1924 95.7537 -67765.5056 -613.0619 0.0000 0.0000 21924.5388 -27205.0871 309.8267 -49129.6259 -27024.5506 310.4293 -162.2421 -155.3420 311486.5091 -16.7954 -16.4854 PRESSURE: 41841500 242.611 33.3584 200.618 33.3584 -418.762 -206.128 200.618 -206.128 142.676 GPRESSURE: 41841500 290.998 -3.61669 -0.798033 242.71 -414.446 -6.00813 273.462 -321.909 142.968 PRESSAVG: 41841500 10.9426 -43.3628 37.7129 -43.3628 -16.727 -32.7164 37.7129 -32.7164 -3.78382 GPRESSAVG: 41841500 10.2648 -41.5385 35.4154 -44.4253 -17.4293 -32.807 37.7568 -33.6527 -3.17046 TIMING: 41841500 CPU: 7845.69, 0.00856397/step Wall: 7845.69, 0.00856397/step, 19.4081 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41841500 1857.5482 10426.1875 6841.8764 80.0425 -68057.2045 -543.3169 0.0000 0.0000 22012.3543 -27382.5125 311.0677 -49394.8667 -27197.9982 310.6595 -11.1584 6.5064 310659.9163 -3.1894 -3.4450 LDB: ============= START OF LOAD BALANCING ============== 7851.33 LDB: ============== END OF LOAD BALANCING =============== 7851.33 LDB: =============== DONE WITH MIGRATION ================ 7851.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7851.67 LDB: Largest compute 952 load 0.039699 is 13.4% of average load 0.295650 LDB: Average compute 0.010176 is 3.4% of average load 0.295650 LDB: TIME 7851.67 LOAD: AVG 0.29565 MAX 0.317598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7851.67 LOAD: AVG 0.29565 MAX 0.317598 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7851.68 LOAD: AVG 0.29565 MAX 0.311228 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7851.68 LDB: =============== DONE WITH MIGRATION ================ 7851.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 41842000 -259.473 -151.634 218.415 -151.634 256.01 -344.274 218.415 -344.274 353.694 GPRESSURE: 41842000 -198.144 -54.2134 217.494 -86.2811 239.1 -236.046 98.5918 -329.816 393.041 PRESSAVG: 41842000 10.3172 4.73534 72.9661 4.73534 7.04104 9.85145 72.9661 9.85145 3.83269 GPRESSAVG: 41842000 9.75076 3.86916 73.5496 5.04544 6.38496 9.17235 69.4738 12.0322 4.86468 TIMING: 41842000 CPU: 7849.95, 0.00853057/step Wall: 7849.95, 0.00853057/step, 19.3312 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41842000 1876.7197 10350.6071 6878.5604 80.1110 -68107.5582 -416.4403 0.0000 0.0000 21688.4591 -27649.5412 306.4906 -49338.0003 -27480.9208 308.5448 116.7435 144.6657 311448.0807 7.0636 7.0001 PRESSURE: 41842500 -171.284 -295.72 41.7518 -295.72 268.803 82.5854 41.7518 82.5854 -43.3418 GPRESSURE: 41842500 -30.2019 -285.044 -113.407 -383.692 316.192 101.673 98.5322 40.9288 -109.731 PRESSAVG: 41842500 -78.7886 -2.64539 -4.15418 -2.64539 87.923 14.4428 -4.15418 14.4428 -1.32436 GPRESSAVG: 41842500 -77.6612 -2.58762 -5.55402 -3.02339 87.0004 14.1593 -2.45567 12.7178 -1.27587 TIMING: 41842500 CPU: 7854.18, 0.00845055/step Wall: 7854.18, 0.00845055/step, 19.1487 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41842500 1878.1613 10255.2379 6899.5518 91.5051 -68081.9088 -320.5871 0.0000 0.0000 21724.0861 -27553.9538 306.9940 -49278.0399 -27385.1084 308.3852 18.0592 58.7531 312765.7055 2.6034 2.6878 PRESSURE: 41843000 -20.2631 210.648 -168.335 210.648 -369.684 156.009 -168.335 156.009 472.236 GPRESSURE: 41843000 88.1718 59.8598 24.155 149.399 -368.877 174.275 -197.045 211.509 422.743 PRESSAVG: 41843000 -12.5799 -10.6409 29.0481 -10.6409 40.3932 30.7238 29.0481 30.7238 -13.728 GPRESSAVG: 41843000 -13.0426 -10.9904 30.4556 -12.5683 43.0167 31.7747 27.2671 30.2561 -13.4526 TIMING: 41843000 CPU: 7858.43, 0.00850149/step Wall: 7858.43, 0.00850149/step, 19.263 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41843000 1842.9484 10447.3416 6928.0197 83.7074 -67699.6466 -625.2877 0.0000 0.0000 21844.3681 -27178.5491 308.6938 -49022.9172 -27005.7316 309.8589 27.4297 47.3457 312348.3662 4.6951 5.5072 PRESSURE: 41843500 -396.82 -25.7686 -27.1444 -25.7686 -28.335 -240.609 -27.1444 -240.609 -197.809 GPRESSURE: 41843500 -427.955 30.409 20.4711 -61.2106 -50.8695 -281.759 -167.684 -220.187 -53.2676 PRESSAVG: 41843500 54.5011 -20.7622 -0.0135447 -20.7622 -4.41033 15.193 -0.0135447 15.193 -2.42339 GPRESSAVG: 41843500 53.5275 -19.6073 -0.665151 -21.2653 -3.75629 14.1197 1.3027 15.6691 -1.27776 TIMING: 41843500 CPU: 7862.71, 0.0085672/step Wall: 7862.71, 0.0085672/step, 19.4106 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41843500 1868.7705 10350.1884 6933.4752 72.0558 -67729.9140 -662.4426 0.0000 0.0000 21902.5173 -27265.3494 309.5155 -49167.8666 -27089.7687 309.9917 -207.6548 -177.3641 312670.6337 15.8891 16.1645 LDB: ============= START OF LOAD BALANCING ============== 7864.94 LDB: ============== END OF LOAD BALANCING =============== 7864.94 LDB: =============== DONE WITH MIGRATION ================ 7864.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7865.28 LDB: Largest compute 952 load 0.038950 is 13.2% of average load 0.295172 LDB: Average compute 0.010156 is 3.4% of average load 0.295172 LDB: TIME 7865.28 LOAD: AVG 0.295172 MAX 0.318209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.74 MB LDB: TIME 7865.28 LOAD: AVG 0.295172 MAX 0.318209 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: TIME 7865.29 LOAD: AVG 0.295172 MAX 0.311314 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.74 MB LDB: ============== END OF LOAD BALANCING =============== 7865.29 LDB: =============== DONE WITH MIGRATION ================ 7865.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41844000 -427.154 -85.2958 344.629 -85.2958 -353.817 -129.349 344.629 -129.349 -184.231 GPRESSURE: 41844000 -379.034 -101.732 365.691 -28.5362 -404.355 -49.1896 196.355 -21.3642 -171.1 PRESSAVG: 41844000 -4.79122 -43.9987 7.05763 -43.9987 -25.1732 29.132 7.05763 29.132 -11.3934 GPRESSAVG: 41844000 -2.3957 -44.4328 6.26059 -44.9094 -28.3391 30.1319 4.25718 30.0748 -11.4139 TIMING: 41844000 CPU: 7866.97, 0.00852347/step Wall: 7866.97, 0.00852347/step, 19.3104 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41844000 1922.1215 10350.6820 6890.4472 91.1769 -67747.1055 -548.8055 0.0000 0.0000 21966.7809 -27074.7026 310.4237 -49041.4835 -26902.5948 311.3044 -321.7338 -318.1631 311454.3136 -13.7860 -14.0495 PRESSURE: 41844500 48.8993 -450.705 143.575 -450.705 -1079.96 -48.3059 143.575 -48.3059 -126.712 GPRESSURE: 41844500 -150.614 -545.635 316.312 -475.328 -877.91 -43.8794 -91.357 27.2777 -74.0811 PRESSAVG: 41844500 13.9033 -86.3792 35.9119 -86.3792 45.4935 79.813 35.9119 79.813 16.8245 GPRESSAVG: 41844500 12.2993 -87.046 35.6148 -86.6765 45.5765 77.4426 36.5213 78.9164 18.5889 TIMING: 41844500 CPU: 7871.23, 0.00852048/step Wall: 7871.23, 0.00852048/step, 19.3024 hours remaining, 3814.742188 MB of memory in use. ENERGY: 41844500 1843.4457 10323.5624 6887.4014 89.4615 -67627.1501 -758.0712 0.0000 0.0000 21989.0467 -27252.3037 310.7383 -49241.3504 -27078.1690 310.4421 -385.9250 -367.5351 312140.8007 25.4071 25.4883 WRITING COORDINATES TO DCD FILE AT STEP 41845000 WRITING COORDINATES TO RESTART FILE AT STEP 41845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41845000 -16.7097 -174.475 7.31865 -174.475 -206.893 -477.02 7.31865 -477.02 167.164 GPRESSURE: 41845000 -60.2188 -138.334 27.5682 -301.889 -152.804 -319.733 -71.5982 -374.423 187.852 PRESSAVG: 41845000 -36.7891 -34.8501 7.89543 -34.8501 10.823 41.1078 7.89543 41.1078 -24.8543 GPRESSAVG: 41845000 -37.6739 -35.5106 9.25435 -35.5338 12.1715 41.1383 5.17092 42.5514 -24.8394 TIMING: 41845000 CPU: 7875.47, 0.00847123/step Wall: 7875.47, 0.00847124/step, 19.1897 hours remaining, 3814.882812 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: 41845000 1856.1926 10382.3052 6865.7268 87.0745 -68059.5711 -442.0013 0.0000 0.0000 21735.5585 -27574.7150 307.1562 -49310.2734 -27407.1316 309.4816 -18.8131 -8.3902 311851.8984 -16.9401 -16.7806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41845000 LDB: ============= START OF LOAD BALANCING ============== 7878.57 LDB: ============== END OF LOAD BALANCING =============== 7878.57 LDB: =============== DONE WITH MIGRATION ================ 7878.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7878.91 LDB: Largest compute 754 load 0.039650 is 13.4% of average load 0.296590 LDB: Average compute 0.010203 is 3.4% of average load 0.296590 LDB: TIME 7878.91 LOAD: AVG 0.29659 MAX 0.317301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7878.92 LOAD: AVG 0.29659 MAX 0.317301 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7878.92 LOAD: AVG 0.29659 MAX 0.31212 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7878.92 LDB: =============== DONE WITH MIGRATION ================ 7878.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41845500 12.0113 -87.5032 143.797 -87.5032 181.046 265.258 143.797 265.258 -65.5689 GPRESSURE: 41845500 132.687 -150.488 151.033 -44.5011 198.298 343.476 11.8051 15.9099 -153.148 PRESSAVG: 41845500 26.8879 16.3596 56.1829 16.3596 -27.4241 33.2177 56.1829 33.2177 -3.73976 GPRESSAVG: 41845500 25.9686 17.3612 56.465 18.0146 -26.9886 34.6254 56.2705 32.9416 -4.45943 TIMING: 41845500 CPU: 7879.7, 0.00846666/step Wall: 7879.7, 0.00846666/step, 19.1782 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41845500 1891.0128 10191.7499 6774.4856 85.8271 -67807.2950 -462.3755 0.0000 0.0000 21761.6558 -27564.9393 307.5249 -49326.5951 -27385.0866 308.4460 42.4961 59.2789 312228.5303 -1.4254 -1.8265 PRESSURE: 41846000 -1446.92 37.8493 -337.681 37.8493 60.5996 -11.9038 -337.681 -11.9038 -577.641 GPRESSURE: 41846000 -1402.75 -58.6687 -263.208 102.99 249.599 187.851 -385.414 23.2717 -672.728 PRESSAVG: 41846000 -74.457 -21.6265 25.8094 -21.6265 48.8869 44.7227 25.8094 44.7227 -8.06778 GPRESSAVG: 41846000 -73.9477 -21.9062 25.1296 -21.829 47.8543 42.5937 27.6334 45.7141 -10.1872 TIMING: 41846000 CPU: 7883.96, 0.00851931/step Wall: 7883.96, 0.00851931/step, 19.2962 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41846000 1891.6762 10299.1699 6851.4282 83.3210 -67739.6687 -780.9802 0.0000 0.0000 21971.0466 -27424.0070 310.4840 -49395.0536 -27250.6316 308.3421 -654.6550 -608.6266 310988.9236 -11.2126 -12.0935 PRESSURE: 41846500 693.433 -99.6658 235.315 -99.6658 10.4892 -433.409 235.315 -433.409 -1.02026 GPRESSURE: 41846500 608.274 -82.1089 113.935 -111.275 137.223 -357.166 16.3051 -425.373 -55.0615 PRESSAVG: 41846500 -23.0765 -23.4018 8.81006 -23.4018 -4.51793 -2.73158 8.81006 -2.73158 1.42667 GPRESSAVG: 41846500 -23.4386 -25.4036 8.90406 -24.6673 -5.37008 -2.83258 9.01901 -2.75718 2.9427 TIMING: 41846500 CPU: 7888.22, 0.0085203/step Wall: 7888.22, 0.0085203/step, 19.2973 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41846500 1850.8310 10341.4735 6853.6446 74.0498 -68131.5263 -286.2691 0.0000 0.0000 21864.0148 -27433.7816 308.9714 -49297.7964 -27265.5830 309.0018 234.3007 230.1452 311783.1217 -8.7226 -8.6220 LDB: ============= START OF LOAD BALANCING ============== 7892.15 LDB: ============== END OF LOAD BALANCING =============== 7892.15 LDB: =============== DONE WITH MIGRATION ================ 7892.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7892.5 LDB: Largest compute 952 load 0.038668 is 12.7% of average load 0.305054 LDB: Average compute 0.010216 is 3.3% of average load 0.305054 LDB: TIME 7892.5 LOAD: AVG 0.305054 MAX 0.335314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7892.51 LOAD: AVG 0.305054 MAX 0.335314 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7892.51 LOAD: AVG 0.305054 MAX 0.321596 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7892.51 LDB: =============== DONE WITH MIGRATION ================ 7892.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41847000 -311.854 -81.5014 -52.455 -81.5014 -133.673 -49.4714 -52.455 -49.4714 -724.066 GPRESSURE: 41847000 -340.806 -40.9068 -87.1644 -41.6625 -250.085 29.1302 10.3981 133.861 -593.278 PRESSAVG: 41847000 -16.2945 8.45158 3.02083 8.45158 22.7898 1.46361 3.02083 1.46361 22.3314 GPRESSAVG: 41847000 -16.9156 8.86576 4.00802 8.87372 21.8258 1.20563 3.67493 3.6632 22.1065 TIMING: 41847000 CPU: 7892.48, 0.00851748/step Wall: 7892.48, 0.00851748/step, 19.2897 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41847000 1894.1182 10329.6108 6853.0764 90.4062 -68036.0218 -440.6834 0.0000 0.0000 21766.8464 -27542.6473 307.5983 -49309.4937 -27373.6682 308.7975 -389.8644 -394.7232 312727.3094 9.6089 9.0056 PRESSURE: 41847500 478.849 258.535 -11.507 258.535 -297.732 -69.0543 -11.507 -69.0543 2.53864 GPRESSURE: 41847500 460.383 177.307 117.502 180.537 -109.699 -82.0058 4.61385 -17.611 -60.1524 PRESSAVG: 41847500 -101.18 -16.1452 -8.83311 -16.1452 61.7529 -36.9213 -8.83311 -36.9213 9.16803 GPRESSAVG: 41847500 -100.394 -15.2975 -8.96958 -16.2724 62.3823 -35.1827 -11.8637 -37.0006 9.69378 TIMING: 41847500 CPU: 7896.73, 0.00850851/step Wall: 7896.73, 0.00850851/step, 19.2682 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41847500 1828.7715 10427.8258 6903.1339 82.4960 -67890.4933 -619.5506 0.0000 0.0000 21662.1477 -27605.6689 306.1187 -49267.8167 -27433.0753 309.3592 61.2185 96.8442 312463.1906 -10.0862 -9.4392 PRESSURE: 41848000 -282.683 400.539 246.575 400.539 -523.298 -272.179 246.575 -272.179 313.748 GPRESSURE: 41848000 -255.028 279.757 335.337 385.995 -325.725 -371.054 74.8991 -68.5533 92.634 PRESSAVG: 41848000 -29.9491 93.3325 60.1595 93.3325 74.7767 31.4107 60.1595 31.4107 18.0139 GPRESSAVG: 41848000 -30.5986 93.1738 60.4852 92.6886 73.388 31.3608 60.5205 31.4595 16.6427 TIMING: 41848000 CPU: 7901, 0.00853558/step Wall: 7901, 0.00853558/step, 19.3284 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41848000 1819.0417 10364.3870 6837.4158 89.3899 -67606.6772 -757.7938 0.0000 0.0000 21913.9324 -27340.3043 309.6768 -49254.2367 -27172.8032 308.3509 -164.0778 -162.7066 310639.8572 20.9472 19.8107 LDB: ============= START OF LOAD BALANCING ============== 7905.79 LDB: ============== END OF LOAD BALANCING =============== 7905.79 LDB: =============== DONE WITH MIGRATION ================ 7905.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7906.13 LDB: Largest compute 754 load 0.041322 is 14.0% of average load 0.295139 LDB: Average compute 0.010181 is 3.4% of average load 0.295139 LDB: TIME 7906.13 LOAD: AVG 0.295139 MAX 0.32457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7906.13 LOAD: AVG 0.295139 MAX 0.32457 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7906.14 LOAD: AVG 0.295139 MAX 0.310849 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7906.14 LDB: =============== DONE WITH MIGRATION ================ 7906.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41848500 134.801 129.205 8.9491 129.205 -106.328 112.58 8.9491 112.58 -292.643 GPRESSURE: 41848500 -53.0256 -7.04438 45.3348 198.541 86.1222 92.7199 164.617 18.9537 -249.61 PRESSAVG: 41848500 2.25475 -18.0308 29.0391 -18.0308 65.004 26.0669 29.0391 26.0669 -42.178 GPRESSAVG: 41848500 3.26121 -17.8994 28.2475 -17.4214 66.6416 26.2093 30.9262 26.6741 -44.1668 TIMING: 41848500 CPU: 7905.24, 0.00848085/step Wall: 7905.24, 0.00848085/step, 19.2032 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41848500 1885.6093 10373.0469 6883.8154 81.8891 -67904.0099 -504.4887 0.0000 0.0000 21870.4363 -27313.7016 309.0622 -49184.1379 -27147.2736 309.8976 -88.0566 -72.1712 312067.8619 8.3603 8.5787 PRESSURE: 41849000 -420.242 -130.638 9.61162 -130.638 126.83 43.4786 9.61162 43.4786 44.4977 GPRESSURE: 41849000 -268.976 -119.47 -108.132 -271.71 47.6903 214.1 44.8656 108.474 35.1741 PRESSAVG: 41849000 -56.6642 -25.9558 47.3103 -25.9558 74.1952 49.0637 47.3103 49.0637 11.8769 GPRESSAVG: 41849000 -55.4944 -26.4267 47.4401 -27.6809 74.417 49.2593 45.4832 49.0027 11.2759 TIMING: 41849000 CPU: 7909.48, 0.00847892/step Wall: 7909.48, 0.00847892/step, 19.1977 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41849000 1929.0638 10332.9320 6884.7677 76.6647 -67991.2270 -474.3263 0.0000 0.0000 21821.7095 -27420.4157 308.3736 -49242.1252 -27256.6270 309.7663 -82.9712 -62.0371 311894.8417 9.8026 10.0662 PRESSURE: 41849500 192.19 -456.726 -184.989 -456.726 491.34 90.7326 -184.989 90.7326 114.572 GPRESSURE: 41849500 144.059 -405.385 -205.188 -369.564 656.278 -95.5971 -196.324 18.0953 47.6436 PRESSAVG: 41849500 -78.097 29.4477 -27.9679 29.4477 57.1579 -55.5758 -27.9679 -55.5758 -8.03617 GPRESSAVG: 41849500 -80.7447 30.0483 -28.2737 30.3245 57.0858 -55.6987 -29.4742 -54.7757 -7.48488 TIMING: 41849500 CPU: 7913.74, 0.008511/step Wall: 7913.74, 0.008511/step, 19.2691 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41849500 1822.9067 10256.0127 6853.0671 82.0735 -68157.4723 -319.1180 0.0000 0.0000 21937.0329 -27525.4974 310.0033 -49462.5303 -27346.2678 309.3277 266.0342 282.6601 311906.7337 -9.6584 -10.3813 LDB: ============= START OF LOAD BALANCING ============== 7919.4 LDB: ============== END OF LOAD BALANCING =============== 7919.4 LDB: =============== DONE WITH MIGRATION ================ 7919.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7919.74 LDB: Largest compute 754 load 0.041766 is 13.9% of average load 0.300103 LDB: Average compute 0.010200 is 3.4% of average load 0.300103 LDB: TIME 7919.74 LOAD: AVG 0.300103 MAX 0.324487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7919.74 LOAD: AVG 0.300103 MAX 0.324487 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7919.74 LOAD: AVG 0.300103 MAX 0.316553 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7919.75 LDB: =============== DONE WITH MIGRATION ================ 7919.75 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41850000 WRITING COORDINATES TO RESTART FILE AT STEP 41850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41850000 -774.41 60.0927 -94.7747 60.0927 -374.769 -363.916 -94.7747 -363.916 -73.089 GPRESSURE: 41850000 -612.182 85.2617 76.3398 -49.5823 -366.35 -311.43 -278.589 -509.799 -90.2606 PRESSAVG: 41850000 -86.6339 -4.83776 -56.2057 -4.83776 71.9604 -45.667 -56.2057 -45.667 -4.08391 GPRESSAVG: 41850000 -87.4087 -5.91064 -56.7612 -5.77868 71.1606 -45.8575 -55.7098 -44.059 -2.82929 TIMING: 41850000 CPU: 7918.16, 0.00884217/step Wall: 7918.16, 0.00884217/step, 20.0177 hours remaining, 3814.882812 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: 41850000 1855.6909 10248.2666 6885.2652 79.8337 -67877.4310 -657.9170 0.0000 0.0000 21763.9696 -27702.3221 307.5576 -49466.2917 -27532.2675 308.6978 -407.4226 -356.2643 311626.7117 -6.2525 -6.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41850000 PRESSURE: 41850500 -390.629 -180.09 581.937 -180.09 69.4184 11.5966 581.937 11.5966 -466.521 GPRESSURE: 41850500 -424.643 -396.674 551.668 -133.33 177.527 -5.14334 652.562 -127.442 -397.081 PRESSAVG: 41850500 -85.1412 12.9286 -11.2056 12.9286 85.3129 18.8112 -11.2056 18.8112 25.4104 GPRESSAVG: 41850500 -85.2555 13.1231 -10.9692 15.0232 86.7003 17.8637 -10.4155 20.0019 24.5176 TIMING: 41850500 CPU: 7922.44, 0.0085602/step Wall: 7922.44, 0.0085602/step, 19.3782 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41850500 1898.3200 10403.3229 6850.5685 82.6794 -68081.4996 -537.4306 0.0000 0.0000 21727.2389 -27656.8005 307.0386 -49384.0394 -27493.8041 308.6004 -262.5774 -214.7323 309843.8272 8.5274 8.6541 PRESSURE: 41851000 259.484 52.7923 108.033 52.7923 140.089 203.628 108.033 203.628 -774.523 GPRESSURE: 41851000 184.17 -63.3777 -44.7736 256.418 230.617 249.814 116.08 128.171 -722.734 PRESSAVG: 41851000 -163.2 0.352293 -67.9886 0.352293 116.936 20.5139 -67.9886 20.5139 18.774 GPRESSAVG: 41851000 -163.761 1.08796 -67.8296 -0.896955 117.218 22.9528 -67.0845 19.6128 19.6514 TIMING: 41851000 CPU: 7926.69, 0.0084988/step Wall: 7926.69, 0.0084988/step, 19.238 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41851000 1844.8469 10181.3128 6822.5700 83.5954 -67954.8282 -501.5353 0.0000 0.0000 21885.2762 -27638.7622 309.2719 -49524.0384 -27454.9057 308.9497 -124.9837 -102.6492 312032.2789 -9.1633 -8.9639 PRESSURE: 41851500 380.849 187.747 48.4618 187.747 347.149 -84.8979 48.4618 -84.8979 459.972 GPRESSURE: 41851500 627.558 138.953 75.0116 120.258 355.105 -97.1243 39.544 99.0864 263.949 PRESSAVG: 41851500 -17.0113 17.3758 -7.13828 17.3758 27.5626 -5.6196 -7.13828 -5.6196 19.3252 GPRESSAVG: 41851500 -16.273 17.1999 -6.15595 16.2746 27.4035 -5.70499 -7.15492 -3.84916 19.5648 TIMING: 41851500 CPU: 7930.89, 0.00841147/step Wall: 7930.89, 0.00841147/step, 19.0391 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41851500 1811.4098 10449.5861 6884.7173 79.5908 -67916.6675 -510.1957 0.0000 0.0000 21783.7162 -27417.8429 307.8367 -49201.5592 -27242.0979 309.1217 395.9900 415.5373 311456.2307 9.9588 10.2317 LDB: ============= START OF LOAD BALANCING ============== 7933.13 LDB: ============== END OF LOAD BALANCING =============== 7933.13 LDB: =============== DONE WITH MIGRATION ================ 7933.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7933.48 LDB: Largest compute 1444 load 0.038149 is 12.7% of average load 0.300759 LDB: Average compute 0.010199 is 3.4% of average load 0.300759 LDB: TIME 7933.49 LOAD: AVG 0.300759 MAX 0.321516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7933.49 LOAD: AVG 0.300759 MAX 0.321516 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7933.49 LOAD: AVG 0.300759 MAX 0.317072 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7933.5 LDB: =============== DONE WITH MIGRATION ================ 7933.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41852000 -144.344 -138.4 112.602 -138.4 81.6979 62.6275 112.602 62.6275 117.846 GPRESSURE: 41852000 -151.838 33.4528 95.7963 -123.732 100.287 -5.83558 -98.6448 -6.51181 170.116 PRESSAVG: 41852000 -40.7027 -42.283 -0.074103 -42.283 3.85063 -66.7754 -0.0741029 -66.7754 -14.037 GPRESSAVG: 41852000 -41.664 -41.0382 0.898304 -41.7257 4.382 -66.2083 -1.00399 -67.2237 -14.1453 TIMING: 41852000 CPU: 7935.17, 0.00854843/step Wall: 7935.17, 0.00854842/step, 19.3479 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41852000 1904.2891 10321.8089 6813.1378 94.1217 -67789.9843 -403.9692 0.0000 0.0000 21856.6408 -27203.9552 308.8672 -49060.5960 -27037.8272 309.6379 18.3999 39.5216 313253.4681 -16.9630 -17.1425 PRESSURE: 41852500 -163.612 23.5671 -45.4788 23.5671 -145.299 333.165 -45.4788 333.165 -130.835 GPRESSURE: 41852500 -115.304 -4.25915 -156.116 152.163 -187.906 107.435 56.4354 302.788 -141.259 PRESSAVG: 41852500 -88.5495 44.3534 90.2917 44.3534 49.3254 17.2686 90.2917 17.2686 -11.6623 GPRESSAVG: 41852500 -88.6031 42.2924 90.353 44.8467 50.0041 16.494 91.8404 16.0541 -11.5889 TIMING: 41852500 CPU: 7939.4, 0.00846718/step Wall: 7939.4, 0.00846718/step, 19.1629 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41852500 1858.6339 10361.7845 6844.9084 79.4387 -68218.0737 -465.6505 0.0000 0.0000 21978.9350 -27560.0237 310.5954 -49538.9587 -27379.3451 309.9915 -146.5820 -148.1563 310598.8546 -16.9621 -16.7293 PRESSURE: 41853000 66.467 316.464 389.191 316.464 -46.243 102.028 389.191 102.028 -486.573 GPRESSURE: 41853000 88.0785 359.722 428.295 351.708 -47.0726 124.055 430.841 76.886 -493.712 PRESSAVG: 41853000 -17.8783 -14.7337 23.1805 -14.7337 47.4355 -2.42527 23.1805 -2.42527 -10.8923 GPRESSAVG: 41853000 -16.8629 -14.6859 24.1231 -17.8401 46.7925 -5.04082 23.3546 -1.06221 -13.103 TIMING: 41853000 CPU: 7943.64, 0.00847915/step Wall: 7943.64, 0.00847915/step, 19.1888 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41853000 1838.7663 10377.5830 6868.8514 81.7733 -68114.9494 -434.4608 0.0000 0.0000 21920.9752 -27461.4610 309.7764 -49382.4362 -27290.5215 309.9911 -155.4498 -150.9022 311239.8990 6.2216 5.6089 LDB: ============= START OF LOAD BALANCING ============== 7946.74 LDB: ============== END OF LOAD BALANCING =============== 7946.74 LDB: =============== DONE WITH MIGRATION ================ 7946.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7947.07 LDB: Largest compute 952 load 0.037943 is 12.8% of average load 0.296322 LDB: Average compute 0.010177 is 3.4% of average load 0.296322 LDB: TIME 7947.08 LOAD: AVG 0.296322 MAX 0.323002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7947.08 LOAD: AVG 0.296322 MAX 0.323002 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7947.08 LOAD: AVG 0.296322 MAX 0.312322 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7947.08 LDB: =============== DONE WITH MIGRATION ================ 7947.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41853500 -47.0616 176.38 -115.023 176.38 38.4595 -240.037 -115.023 -240.037 381.493 GPRESSURE: 41853500 -55.0406 191.749 -29.4244 -30.3126 171.121 -301.308 -104.256 10.0891 329.551 PRESSAVG: 41853500 -42.0301 2.96095 -56.7968 2.96095 -5.16619 87.0461 -56.7968 87.0461 11.9909 GPRESSAVG: 41853500 -41.9959 2.80407 -57.0391 2.72514 -7.64238 87.2699 -57.533 88.2706 11.4824 TIMING: 41853500 CPU: 7947.9, 0.00850765/step Wall: 7947.9, 0.00850765/step, 19.2521 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41853500 1826.1207 10369.7315 6809.7013 74.4458 -67929.1361 -441.2276 0.0000 0.0000 21868.6416 -27421.7230 309.0368 -49290.3645 -27252.6941 309.0529 124.2970 148.5438 311733.4158 -11.7351 -12.7186 PRESSURE: 41854000 529.476 -124.815 -232.767 -124.815 -61.7414 -174.034 -232.767 -174.034 409.542 GPRESSURE: 41854000 438.013 -59.4746 -22.7665 29.3846 9.40518 -211.895 -185.79 -20.3207 462.897 PRESSAVG: 41854000 64.0267 0.0152081 -54.9533 0.0152081 -0.941933 25.6531 -54.9533 25.6531 8.46241 GPRESSAVG: 41854000 63.9407 0.885033 -53.8923 -1.54129 -1.0756 28.1846 -55.7133 26.5805 7.45731 TIMING: 41854000 CPU: 7952.16, 0.00853346/step Wall: 7952.16, 0.00853346/step, 19.3093 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41854000 1813.5830 10287.9952 6873.4391 79.6376 -67730.7166 -533.7688 0.0000 0.0000 21969.5899 -27240.2405 310.4634 -49209.8305 -27074.8312 309.3615 292.4254 303.4385 310793.8259 23.8491 23.4408 PRESSURE: 41854500 97.8105 311.814 414.668 311.814 -212.807 72.1324 414.668 72.1324 150.668 GPRESSURE: 41854500 56.5453 442.175 214.23 501.481 -180.183 -118.041 369.96 262.21 196.572 PRESSAVG: 41854500 25.5611 7.57147 23.2279 7.57147 45.8611 -18.429 23.2279 -18.429 16.4439 GPRESSAVG: 41854500 25.2596 11.6343 18.9084 8.38038 46.3954 -20.0726 22.242 -17.475 16.421 TIMING: 41854500 CPU: 7956.39, 0.00846041/step Wall: 7956.39, 0.00846041/step, 19.1428 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41854500 1820.3385 10447.5818 6812.9366 83.9253 -67844.5150 -521.8499 0.0000 0.0000 21865.8050 -27335.7777 308.9967 -49201.5828 -27165.9303 310.5127 11.8906 24.3114 312024.3401 29.2887 29.3587 LDB: ============= START OF LOAD BALANCING ============== 7960.31 LDB: ============== END OF LOAD BALANCING =============== 7960.31 LDB: =============== DONE WITH MIGRATION ================ 7960.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7960.67 LDB: Largest compute 754 load 0.040379 is 13.2% of average load 0.306612 LDB: Average compute 0.010218 is 3.3% of average load 0.306612 LDB: TIME 7960.67 LOAD: AVG 0.306612 MAX 0.343251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7960.67 LOAD: AVG 0.306612 MAX 0.343251 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7960.68 LOAD: AVG 0.306612 MAX 0.323407 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7960.68 LDB: =============== DONE WITH MIGRATION ================ 7960.68 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41855000 WRITING COORDINATES TO RESTART FILE AT STEP 41855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41855000 -448.521 -209.346 31.4889 -209.346 -168.228 -53.2771 31.4889 -53.2771 51.1284 GPRESSURE: 41855000 -324.702 -328.593 -58.8318 -156.372 -133.96 -191.197 -85.4315 -157.958 -86.3275 PRESSAVG: 41855000 1.75241 -5.53897 38.9039 -5.53897 -3.36099 -72.1844 38.9039 -72.1844 3.02465 GPRESSAVG: 41855000 2.8897 -6.06724 39.8104 -5.42836 -2.38865 -71.302 39.86 -73.5072 2.69247 TIMING: 41855000 CPU: 7960.68, 0.00857301/step Wall: 7960.68, 0.00857301/step, 19.3964 hours remaining, 3814.882812 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: 41855000 1862.0434 10469.2434 6870.0096 85.4101 -67714.8337 -553.6129 0.0000 0.0000 21843.1252 -27138.6148 308.6762 -48981.7401 -26969.7934 311.1202 -188.5400 -181.6631 311725.2984 0.4720 1.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41855000 PRESSURE: 41855500 295.918 -108.959 6.81269 -108.959 94.502 -14.4748 6.81269 -14.4748 -468.903 GPRESSURE: 41855500 402.87 175.651 -78.3018 -155.291 49.2155 -2.74849 71.5037 158.145 -459.026 PRESSAVG: 41855500 -3.9171 29.5385 -45.7146 29.5385 24.7805 -1.64515 -45.7146 -1.64515 -13.6923 GPRESSAVG: 41855500 -2.56162 30.3405 -43.7716 33.3607 23.3051 -2.32058 -45.335 -0.667318 -12.9441 TIMING: 41855500 CPU: 7964.94, 0.0085148/step Wall: 7964.94, 0.0085148/step, 19.2635 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41855500 1898.4901 10392.4486 6870.8125 81.3059 -67912.2179 -570.0280 0.0000 0.0000 21993.0392 -27246.1496 310.7947 -49239.1888 -27074.5882 310.6079 -26.1611 -2.3133 312556.9408 2.3904 2.5998 PRESSURE: 41856000 -160.315 184.54 172.315 184.54 536.145 -197.039 172.315 -197.039 501.849 GPRESSURE: 41856000 -159.412 245.111 102.352 279.572 606.239 -113.902 239.796 -201.266 529.819 PRESSAVG: 41856000 -8.93083 -40.9767 -37.1416 -40.9767 23.6382 16.9421 -37.1416 16.9421 13.7017 GPRESSAVG: 41856000 -8.52746 -41.4461 -37.1465 -41.1333 22.4894 19.5085 -36.9002 15.7839 15.0385 TIMING: 41856000 CPU: 7969.17, 0.00847574/step Wall: 7969.17, 0.00847574/step, 19.174 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41856000 1923.2306 10282.5732 6900.6635 75.5226 -67810.4852 -459.0621 0.0000 0.0000 21914.4434 -27173.1138 309.6841 -49087.5572 -27002.0083 310.0099 292.5595 325.5488 311734.2917 9.4697 9.6668 LDB: ============= START OF LOAD BALANCING ============== 7973.99 LDB: ============== END OF LOAD BALANCING =============== 7973.99 LDB: =============== DONE WITH MIGRATION ================ 7973.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7974.33 LDB: Largest compute 754 load 0.039581 is 13.3% of average load 0.296736 LDB: Average compute 0.010177 is 3.4% of average load 0.296736 LDB: TIME 7974.33 LOAD: AVG 0.296736 MAX 0.334296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7974.33 LOAD: AVG 0.296736 MAX 0.334296 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7974.33 LOAD: AVG 0.296736 MAX 0.312988 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7974.33 LDB: =============== DONE WITH MIGRATION ================ 7974.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41856500 6.24812 -317.877 140.117 -317.877 6.23136 2.49853 140.117 2.49853 -385.743 GPRESSURE: 41856500 -5.49277 -233.787 124.829 -105.011 90.2653 -59.2836 288.576 -185.842 -398.23 PRESSAVG: 41856500 -11.2519 -20.1219 -54.5562 -20.1219 47.8052 -29.5786 -54.5562 -29.5786 -12.831 GPRESSAVG: 41856500 -9.85954 -22.5687 -54.5726 -20.4564 49.7257 -31.9617 -51.9624 -30.3785 -13.9164 TIMING: 41856500 CPU: 7973.47, 0.0085955/step Wall: 7973.47, 0.0085955/step, 19.4437 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41856500 1850.1683 10401.9521 6886.9209 80.7570 -67714.0180 -572.6689 0.0000 0.0000 21907.6231 -27159.2655 309.5877 -49066.8886 -26983.8398 310.2901 -124.4211 -104.4857 311360.7385 7.9074 8.6499 PRESSURE: 41857000 -808.459 312.091 -45.0077 312.091 -297.199 284.427 -45.0077 284.427 -452.444 GPRESSURE: 41857000 -682.547 179.103 118.643 314.157 -359.098 275.968 -58.6425 88.8789 -450.548 PRESSAVG: 41857000 -51.3767 43.3105 -14.8097 43.3105 57.586 26.8312 -14.8097 26.8312 -14.4189 GPRESSAVG: 41857000 -50.1238 41.5284 -13.7285 43.9282 56.7164 28.1502 -17.1202 25.2484 -14.3528 TIMING: 41857000 CPU: 7977.74, 0.00854101/step Wall: 7977.74, 0.008541/step, 19.3193 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41857000 1901.5777 10621.4221 6836.9784 80.7388 -67811.8624 -566.3142 0.0000 0.0000 21977.8829 -26959.5767 310.5806 -48937.4597 -26789.1800 311.0448 -519.3672 -497.3976 311087.1417 -2.7365 -2.5867 PRESSURE: 41857500 -197.564 273.632 25.0526 273.632 -203.792 -1.59562 25.0526 -1.59562 96.3464 GPRESSURE: 41857500 -222.975 150.989 66.7382 7.47606 -259.696 89.3979 53.9786 28.4593 217.924 PRESSAVG: 41857500 -74.5772 51.266 0.334859 51.266 38.5674 -0.936818 0.334859 -0.936818 -4.90475 GPRESSAVG: 41857500 -76.627 53.2004 -0.438854 51.6013 39.1479 -1.4467 -0.152708 -0.431284 -4.58341 TIMING: 41857500 CPU: 7982, 0.00850817/step Wall: 7982, 0.00850817/step, 19.2438 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41857500 1865.4898 10324.9300 6849.0053 81.9939 -67825.1074 -618.4987 0.0000 0.0000 22008.7364 -27313.4507 311.0166 -49322.1871 -27141.0327 311.3014 -101.6697 -88.2491 311020.6156 -13.6382 -14.0209 LDB: ============= START OF LOAD BALANCING ============== 7987.68 LDB: ============== END OF LOAD BALANCING =============== 7987.68 LDB: =============== DONE WITH MIGRATION ================ 7987.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7988.02 LDB: Largest compute 952 load 0.040184 is 13.6% of average load 0.295695 LDB: Average compute 0.010160 is 3.4% of average load 0.295695 LDB: TIME 7988.03 LOAD: AVG 0.295695 MAX 0.327796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 7988.03 LOAD: AVG 0.295695 MAX 0.327796 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 7988.03 LOAD: AVG 0.295695 MAX 0.311794 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 7988.03 LDB: =============== DONE WITH MIGRATION ================ 7988.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41858000 57.2307 148.44 283.899 148.44 -10.6026 172.419 283.899 172.419 26.5011 GPRESSURE: 41858000 111.965 282.705 254.637 309.123 52.6157 181.149 537.86 107.029 76.5657 PRESSAVG: 41858000 -12.9942 29.6765 -37.0397 29.6765 6.81478 7.24107 -37.0397 7.24107 -6.72874 GPRESSAVG: 41858000 -12.3419 29.5369 -38.5064 31.6918 6.91261 7.50102 -37.3092 5.23695 -5.65595 TIMING: 41858000 CPU: 7986.31, 0.0086281/step Wall: 7986.31, 0.0086281/step, 19.5139 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41858000 1854.6546 10300.2025 6780.8099 86.7923 -67674.2862 -525.3438 0.0000 0.0000 21862.8991 -27314.2717 308.9557 -49177.1708 -27145.7321 309.5875 24.3764 80.3823 312493.5254 -4.3027 -3.6951 PRESSURE: 41858500 -163.116 -165.104 -154.949 -165.104 604.241 -25.1803 -154.949 -25.1803 165.119 GPRESSURE: 41858500 -245.708 -50.7137 -279.851 -390.302 662.215 -171.7 14.5684 -28.6199 253.14 PRESSAVG: 41858500 17.231 -67.9198 -71.2941 -67.9198 7.88767 43.1985 -71.2941 43.1985 3.4029 GPRESSAVG: 41858500 14.6908 -70.981 -70.0557 -69.7041 8.52714 42.9732 -71.9766 42.353 2.93483 TIMING: 41858500 CPU: 7990.55, 0.00847835/step Wall: 7990.55, 0.00847835/step, 19.174 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41858500 1887.9268 10419.6426 6893.6448 83.4789 -67665.5273 -614.1384 0.0000 0.0000 22078.3139 -26916.6587 311.9998 -48994.9726 -26740.2193 310.6300 202.0812 223.2158 310623.6486 9.5072 8.7176 PRESSURE: 41859000 -142.687 -177.68 -44.2094 -177.68 -206.139 13.2506 -44.2094 13.2506 196.027 GPRESSURE: 41859000 -232.329 -191.381 29.699 -97.8233 -120.893 4.43942 22.4118 86.698 251.916 PRESSAVG: 41859000 0.203137 -18.0914 -5.57012 -18.0914 24.6374 -49.8761 -5.57012 -49.8761 4.20829 GPRESSAVG: 41859000 0.244611 -15.1281 -5.47722 -18.9572 24.3052 -49.3758 -7.84855 -50.4428 2.7488 TIMING: 41859000 CPU: 7994.82, 0.00854416/step Wall: 7994.82, 0.00854416/step, 19.3217 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41859000 1888.4835 10441.9583 6864.2087 75.8716 -67751.3901 -668.7967 0.0000 0.0000 21856.9184 -27292.7462 308.8712 -49149.6646 -27115.1603 311.2017 -50.9330 -33.7686 311277.7152 9.6829 9.0995 PRESSURE: 41859500 -158.725 -113.391 41.7984 -113.391 -328.732 141.612 41.7984 141.612 -211.6 GPRESSURE: 41859500 -57.9282 -106.982 168.465 -226.834 -352.884 -60.745 81.9862 131.101 -188.297 PRESSAVG: 41859500 15.2486 -99.313 -0.854148 -99.313 -23.7449 -29.7116 -0.854147 -29.7116 33.4481 GPRESSAVG: 41859500 16.8645 -100.323 -1.69181 -98.7974 -24.1754 -29.044 1.16913 -28.8803 33.5621 TIMING: 41859500 CPU: 7999.08, 0.00850998/step Wall: 7999.08, 0.00850998/step, 19.2432 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41859500 1930.0755 10351.5739 6863.5672 88.0090 -67897.0530 -464.7631 0.0000 0.0000 22033.5245 -27095.0661 311.3669 -49128.5905 -26918.4411 309.9076 -233.0190 -199.7029 312081.1403 8.3173 8.7504 LDB: ============= START OF LOAD BALANCING ============== 8001.31 LDB: ============== END OF LOAD BALANCING =============== 8001.31 LDB: =============== DONE WITH MIGRATION ================ 8001.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8001.65 LDB: Largest compute 754 load 0.040298 is 13.6% of average load 0.296282 LDB: Average compute 0.010181 is 3.4% of average load 0.296282 LDB: TIME 8001.65 LOAD: AVG 0.296282 MAX 0.326329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8001.65 LOAD: AVG 0.296282 MAX 0.326329 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8001.65 LOAD: AVG 0.296282 MAX 0.312287 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8001.66 LDB: =============== DONE WITH MIGRATION ================ 8001.66 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41860000 WRITING COORDINATES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41860000 41.5166 76.5995 142.858 76.5995 140.798 335.831 142.858 335.831 -115.011 GPRESSURE: 41860000 120.948 -11.4166 36.3606 51.5275 156.937 201.131 221.681 236.439 -63.0565 PRESSAVG: 41860000 -0.822402 -75.741 43.6157 -75.741 -5.32279 -46.3593 43.6157 -46.3593 1.09555 GPRESSAVG: 41860000 -1.41118 -74.9622 42.8842 -76.8861 -5.69754 -47.8608 45.3377 -47.114 0.521014 TIMING: 41860000 CPU: 8003.34, 0.00852756/step Wall: 8003.34, 0.00852756/step, 19.2818 hours remaining, 3814.882812 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: 41860000 1888.0184 10523.6159 6879.6544 85.5713 -68170.2155 -333.7500 0.0000 0.0000 22090.6079 -27036.4975 312.1735 -49127.1054 -26873.6013 311.3085 22.4345 71.6097 311444.7783 -1.6832 -2.1959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41860000 PRESSURE: 41860500 -221.657 -40.4997 -402.691 -40.4997 -332.755 -437.666 -402.691 -437.666 215.327 GPRESSURE: 41860500 -146.47 51.9888 -204.69 -90.7666 -300.91 -417.389 -287.225 -340.189 191.908 PRESSAVG: 41860500 43.3116 -55.3725 -30.496 -55.3725 -17.0632 -31.6337 -30.496 -31.6337 -14.6491 GPRESSAVG: 41860500 41.3735 -55.1241 -28.6473 -53.894 -16.5386 -30.6881 -32.3827 -32.6719 -15.7622 TIMING: 41860500 CPU: 8007.56, 0.00844919/step Wall: 8007.56, 0.00844919/step, 19.1034 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41860500 1904.8016 10294.1325 6869.6229 82.0841 -67786.4390 -641.6549 0.0000 0.0000 21980.5690 -27296.8839 310.6185 -49277.4529 -27124.7317 310.7485 -113.0283 -85.1573 311528.8998 3.8664 3.0242 PRESSURE: 41861000 -36.3149 -129.031 81.4694 -129.031 -89.36 -292.109 81.4694 -292.109 -387.982 GPRESSURE: 41861000 -27.471 -126.749 -39.2888 -49.4525 -170.968 -151.55 155.918 -244.355 -281.829 PRESSAVG: 41861000 -18.6914 1.32267 1.91131 1.32267 36.2559 -98.1224 1.91131 -98.1224 11.3491 GPRESSAVG: 41861000 -15.4067 0.705545 1.47678 2.31436 35.281 -98.3376 2.23278 -99.2444 9.37529 TIMING: 41861000 CPU: 8011.81, 0.0084914/step Wall: 8011.81, 0.0084914/step, 19.1976 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41861000 1911.1290 10374.9297 6804.4501 89.2509 -67671.9729 -568.3588 0.0000 0.0000 22048.0060 -27012.5660 311.5715 -49060.5720 -26842.7604 310.5049 -171.2190 -160.0896 313405.1362 9.6379 9.7499 LDB: ============= START OF LOAD BALANCING ============== 8014.9 LDB: ============== END OF LOAD BALANCING =============== 8014.9 LDB: =============== DONE WITH MIGRATION ================ 8014.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8015.25 LDB: Largest compute 143 load 0.041065 is 13.7% of average load 0.299312 LDB: Average compute 0.010158 is 3.4% of average load 0.299312 LDB: TIME 8015.25 LOAD: AVG 0.299312 MAX 0.336876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8015.25 LOAD: AVG 0.299312 MAX 0.336876 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8015.26 LOAD: AVG 0.299312 MAX 0.315675 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8015.26 LDB: =============== DONE WITH MIGRATION ================ 8015.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41861500 369.291 -62.729 74.1599 -62.729 470.9 -29.3069 74.1599 -29.3069 864.168 GPRESSURE: 41861500 476.968 9.79368 89.7314 0.5439 519.366 -150.09 109.715 300.814 695.852 PRESSAVG: 41861500 5.56728 -14.2356 59.8256 -14.2356 42.6662 -44.9137 59.8256 -44.9137 27.5379 GPRESSAVG: 41861500 5.23518 -13.8814 59.0134 -12.8251 44.1753 -44.5522 60.003 -44.8313 26.0966 TIMING: 41861500 CPU: 8016.07, 0.00852089/step Wall: 8016.07, 0.00852089/step, 19.2631 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41861500 1833.6056 10457.4866 6837.8996 81.1488 -68017.8108 -393.0564 0.0000 0.0000 21856.2090 -27344.5176 308.8611 -49200.7265 -27176.0320 310.5386 568.1199 564.0616 311447.0881 25.2571 25.1690 PRESSURE: 41862000 -219.302 220.057 124.945 220.057 272.024 -170.617 124.945 -170.617 -108.777 GPRESSURE: 41862000 -132.611 151.886 118.461 206.803 88.5558 -276.591 -62.5543 -73.882 35.7521 PRESSAVG: 41862000 49.3615 41.1007 45.1741 41.1007 8.05666 -14.2567 45.1741 -14.2567 0.714994 GPRESSAVG: 41862000 49.0817 40.2314 45.1938 39.6436 8.57008 -15.1258 42.4243 -16.3602 2.57392 TIMING: 41862000 CPU: 8020.35, 0.00855258/step Wall: 8020.35, 0.00855258/step, 19.3336 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41862000 1894.5036 10318.3441 6845.8623 84.8527 -67841.8268 -584.2098 0.0000 0.0000 21983.1730 -27299.3008 310.6553 -49282.4738 -27129.4775 309.8537 -18.6849 -2.7678 311847.1937 19.3777 20.0752 PRESSURE: 41862500 -229.891 157.749 85.6036 157.749 -607.293 -222.254 85.6036 -222.254 38.824 GPRESSURE: 41862500 -148.688 249.753 168.165 86.527 -607.401 -217.065 47.1238 -60.484 -16.9101 PRESSAVG: 41862500 32.538 59.6089 83.2536 59.6089 -38.3045 24.0929 83.2536 24.0929 -17.4965 GPRESSAVG: 41862500 31.5467 59.6126 85.2278 59.385 -38.5406 24.7031 83.8986 24.9078 -18.7546 TIMING: 41862500 CPU: 8024.69, 0.00867695/step Wall: 8024.69, 0.00867695/step, 19.6135 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41862500 1934.5188 10342.5178 6835.4088 72.8591 -67646.2176 -705.8374 0.0000 0.0000 21988.9790 -27177.7715 310.7374 -49166.7505 -27011.3871 310.0747 -266.1201 -257.6665 314236.9432 -7.7543 -8.5828 LDB: ============= START OF LOAD BALANCING ============== 8028.64 LDB: ============== END OF LOAD BALANCING =============== 8028.64 LDB: =============== DONE WITH MIGRATION ================ 8028.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8028.98 LDB: Largest compute 754 load 0.040715 is 13.8% of average load 0.295596 LDB: Average compute 0.010178 is 3.4% of average load 0.295596 LDB: TIME 8028.98 LOAD: AVG 0.295596 MAX 0.320464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8028.99 LOAD: AVG 0.295596 MAX 0.320464 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8028.99 LOAD: AVG 0.295596 MAX 0.311548 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8028.99 LDB: =============== DONE WITH MIGRATION ================ 8028.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41863000 -100.97 292.53 -25.8933 292.53 -591.46 -435.867 -25.8933 -435.867 -191.544 GPRESSURE: 41863000 -166.751 194.759 -46.6156 263.235 -470.22 -306.516 -18.9478 -509.993 -149.361 PRESSAVG: 41863000 28.7426 39.9074 -12.6864 39.9074 -22.9866 39.4742 -12.6864 39.4742 3.35872 GPRESSAVG: 41863000 26.6795 39.6116 -15.1601 40.2958 -25.1325 39.5712 -12.5672 39.7791 5.04169 TIMING: 41863000 CPU: 8028.97, 0.00857419/step Wall: 8028.97, 0.00857419/step, 19.3801 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41863000 1929.9311 10289.4712 6895.0492 81.3372 -67579.4091 -621.7445 0.0000 0.0000 22171.0458 -26834.3190 313.3102 -49005.3648 -26655.2337 311.1944 -294.6580 -262.1108 311806.2006 3.0382 2.1962 PRESSURE: 41863500 -179.773 -393.109 301.708 -393.109 -300 137.558 301.708 137.558 -213.336 GPRESSURE: 41863500 -115.329 -552.682 155.663 -290.664 -337.4 107.536 295.157 248.075 -204.098 PRESSAVG: 41863500 24.3824 -52.7759 20.2854 -52.7759 -61.9356 -19.4038 20.2854 -19.4038 -11.9314 GPRESSAVG: 41863500 23.7128 -53.6786 20.2975 -53.1373 -63.18 -19.3488 16.6513 -19.5624 -11.9291 TIMING: 41863500 CPU: 8033.21, 0.00848242/step Wall: 8033.21, 0.00848241/step, 19.1714 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41863500 1870.0151 10367.6344 6832.8612 87.4099 -67586.9499 -666.1794 0.0000 0.0000 21900.5802 -27194.6285 309.4882 -49095.2088 -27023.6126 311.4029 -231.0364 -218.9424 312291.9408 -16.4949 -17.1321 PRESSURE: 41864000 171.23 -263.014 1.92376 -263.014 162.044 196.646 1.92376 196.646 137.525 GPRESSURE: 41864000 277.951 -162.377 102.858 -229.498 58.0995 157.47 -120.671 202.199 174.265 PRESSAVG: 41864000 -21.1051 -31.9393 -57.1398 -31.9393 -23.1272 -13.3629 -57.1398 -13.3629 18.0343 GPRESSAVG: 41864000 -23.3679 -31.4369 -57.6655 -31.4556 -23.3402 -12.998 -57.0553 -11.0058 17.8754 TIMING: 41864000 CPU: 8037.47, 0.00850914/step Wall: 8037.47, 0.00850914/step, 19.2307 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41864000 1890.0419 10478.4239 6853.5249 91.4087 -68089.0024 -485.1849 0.0000 0.0000 21977.7759 -27283.0119 310.5790 -49260.7879 -27118.6646 310.6219 156.9331 170.1051 310577.8832 -8.7327 -9.6109 LDB: ============= START OF LOAD BALANCING ============== 8042.32 LDB: ============== END OF LOAD BALANCING =============== 8042.32 LDB: =============== DONE WITH MIGRATION ================ 8042.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8042.65 LDB: Largest compute 137 load 0.039630 is 13.4% of average load 0.296834 LDB: Average compute 0.010232 is 3.4% of average load 0.296834 LDB: TIME 8042.66 LOAD: AVG 0.296834 MAX 0.330624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8042.66 LOAD: AVG 0.296834 MAX 0.330624 PROXIES: TOTAL 1090 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8042.66 LOAD: AVG 0.296834 MAX 0.312942 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8042.66 LDB: =============== DONE WITH MIGRATION ================ 8042.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41864500 -65.1448 280.666 -138.412 280.666 -519.352 -31.4582 -138.412 -31.4582 -18.7968 GPRESSURE: 41864500 -96.1582 340.42 -330.804 239.526 -451.884 -15.3348 -153.8 8.81859 -98.9758 PRESSAVG: 41864500 73.4601 1.00812 -29.9146 1.00812 -52.0762 -29.9204 -29.9146 -29.9204 45.8079 GPRESSAVG: 41864500 74.0742 -0.817726 -30.347 1.94332 -50.7637 -30.6925 -29.4136 -30.6579 46.1926 TIMING: 41864500 CPU: 8041.79, 0.00863637/step Wall: 8041.79, 0.00863637/step, 19.517 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41864500 1902.2859 10404.3568 6863.8708 85.8762 -67938.1099 -644.5406 0.0000 0.0000 21939.1325 -27387.1282 310.0330 -49326.2607 -27217.4456 309.7529 -201.0979 -215.6728 311510.5816 22.3973 23.1677 WRITING COORDINATES TO DCD FILE AT STEP 41865000 WRITING COORDINATES TO RESTART FILE AT STEP 41865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41865000 462.114 -58.0162 -14.1676 -58.0162 -377.575 128.938 -14.1676 128.938 -85.1482 GPRESSURE: 41865000 526.745 -142.791 29.8633 52.8176 -276.357 84.6246 -200.336 31.2131 -153.002 PRESSAVG: 41865000 44.0937 33.7327 -34.7919 33.7327 -2.66261 -40.8481 -34.7919 -40.8481 -7.6831 GPRESSAVG: 41865000 42.4195 33.8024 -36.203 35.3311 -1.96213 -40.8715 -33.9492 -42.1343 -7.97926 TIMING: 41865000 CPU: 8046.09, 0.00860122/step Wall: 8046.09, 0.00860122/step, 19.4364 hours remaining, 3814.882812 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: 41865000 1918.1228 10364.5200 6843.5297 94.3785 -68074.2325 -546.1929 0.0000 0.0000 21900.9340 -27498.9404 309.4932 -49399.8743 -27330.3778 309.4055 -0.2028 32.4618 310844.2637 11.2493 10.8260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41865000 PRESSURE: 41865500 -318.347 -88.0154 -378.88 -88.0154 -103.89 -552.344 -378.88 -552.344 99.252 GPRESSURE: 41865500 -189.14 -79.3333 -296.426 -67.5823 -176.828 -517.438 -169.807 -557.977 76.5212 PRESSAVG: 41865500 52.8206 60.4464 -17.1663 60.4464 22.8484 -1.38107 -17.1663 -1.38107 -18.0338 GPRESSAVG: 41865500 54.6139 59.9098 -15.8966 62.5602 21.7367 -2.04206 -18.8988 0.763375 -18.1803 TIMING: 41865500 CPU: 8050.43, 0.00867599/step Wall: 8050.43, 0.00867599/step, 19.6041 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41865500 1858.5453 10404.2021 6861.7479 70.5642 -67939.9193 -515.1135 0.0000 0.0000 22018.8522 -27241.1212 311.1595 -49259.9733 -27072.4825 309.8264 -107.6616 -96.4824 312064.6286 19.2117 19.3901 LDB: ============= START OF LOAD BALANCING ============== 8056.1 LDB: ============== END OF LOAD BALANCING =============== 8056.1 LDB: =============== DONE WITH MIGRATION ================ 8056.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8056.45 LDB: Largest compute 754 load 0.041350 is 13.9% of average load 0.297101 LDB: Average compute 0.010205 is 3.4% of average load 0.297101 LDB: TIME 8056.45 LOAD: AVG 0.297101 MAX 0.329392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8056.45 LOAD: AVG 0.297101 MAX 0.329392 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8056.45 LOAD: AVG 0.297101 MAX 0.31315 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8056.46 LDB: =============== DONE WITH MIGRATION ================ 8056.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41866000 225.465 446.853 12.7534 446.853 138.072 252.632 12.7534 252.632 -486.294 GPRESSURE: 41866000 159.838 447.697 38.2391 381.467 141.951 70.0648 -108.341 101.086 -341.121 PRESSAVG: 41866000 -31.769 37.2116 -33.8693 37.2116 -8.34793 -53.6987 -33.8693 -53.6987 13.6094 GPRESSAVG: 41866000 -32.9024 36.7276 -33.4324 36.775 -10.3834 -53.5121 -33.2093 -53.5376 14.3386 TIMING: 41866000 CPU: 8054.73, 0.00861273/step Wall: 8054.73, 0.00861273/step, 19.46 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41866000 1949.0047 10360.2745 6860.3937 85.0396 -67967.6761 -519.2931 0.0000 0.0000 22009.5690 -27222.6877 311.0283 -49232.2568 -27052.5022 311.0620 -40.9190 -13.1108 311229.9308 -8.8359 -9.6491 PRESSURE: 41866500 90.3657 457.588 -6.21236 457.588 179.714 131.364 -6.21236 131.364 189.154 GPRESSURE: 41866500 124.702 366.258 -118.664 318.129 147.325 288.994 -111.645 -67.4275 285.048 PRESSAVG: 41866500 -5.03178 66.8271 -19.3144 66.8271 29.4455 20.3155 -19.3144 20.3155 25.1692 GPRESSAVG: 41866500 -5.10953 66.0585 -17.4193 66.923 30.6354 19.5504 -18.5 22.7854 23.5973 TIMING: 41866500 CPU: 8058.99, 0.00851272/step Wall: 8058.99, 0.00851272/step, 19.2328 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41866500 1872.0128 10556.3778 6823.5701 90.6242 -67712.7073 -672.9320 0.0000 0.0000 21900.8647 -27142.1898 309.4922 -49043.0545 -26973.6762 311.5168 153.0781 185.6915 310493.2217 16.5277 16.3744 PRESSURE: 41867000 12.2556 417.682 161.62 417.682 290.33 -21.7069 161.62 -21.7069 386.881 GPRESSURE: 41867000 -19.3511 283.062 139.791 678.742 393.921 -38.957 112.575 210.707 370.405 PRESSAVG: 41867000 -22.7651 77.8103 -8.88223 77.8103 20.7328 -25.0359 -8.88223 -25.0359 -36.9252 GPRESSAVG: 41867000 -23.0637 78.7913 -9.25346 79.0569 22.0668 -25.6014 -9.98345 -21.4008 -36.3099 TIMING: 41867000 CPU: 8063.31, 0.00863569/step Wall: 8063.31, 0.00863569/step, 19.5095 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41867000 1884.3171 10281.7644 6877.9159 85.4094 -67923.9853 -398.9747 0.0000 0.0000 21977.7325 -27215.8207 310.5784 -49193.5532 -27048.2099 311.2267 229.8224 248.3247 312109.1006 -12.9858 -12.4356 PRESSURE: 41867500 391.287 -147.033 261.951 -147.033 85.414 53.526 261.951 53.526 381.258 GPRESSURE: 41867500 323.88 -79.121 442.192 -83.3874 92.6545 -29.1956 132.181 25.2026 461.004 PRESSAVG: 41867500 -2.71999 14.9409 16.5421 14.9409 41.4468 -6.93793 16.5421 -6.93793 46.8097 GPRESSAVG: 41867500 -2.40626 14.954 18.875 13.938 40.9126 -7.20664 19.8558 -7.91935 46.5687 TIMING: 41867500 CPU: 8067.61, 0.0086054/step Wall: 8067.61, 0.0086054/step, 19.4398 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41867500 1863.2940 10475.2071 6906.9265 86.1760 -67870.4331 -633.8630 0.0000 0.0000 22150.0562 -27022.6364 313.0136 -49172.6926 -26852.8537 311.4657 285.9864 292.5129 310325.3016 28.5122 28.3583 LDB: ============= START OF LOAD BALANCING ============== 8069.84 LDB: ============== END OF LOAD BALANCING =============== 8069.84 LDB: =============== DONE WITH MIGRATION ================ 8069.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8070.19 LDB: Largest compute 754 load 0.039270 is 13.2% of average load 0.297541 LDB: Average compute 0.010224 is 3.4% of average load 0.297541 LDB: TIME 8070.19 LOAD: AVG 0.297541 MAX 0.331722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8070.19 LOAD: AVG 0.297541 MAX 0.331722 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8070.19 LOAD: AVG 0.297541 MAX 0.313828 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8070.2 LDB: =============== DONE WITH MIGRATION ================ 8070.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41868000 414.64 -42.1349 224.72 -42.1349 -90.8137 214.284 224.72 214.284 15.92 GPRESSURE: 41868000 464.182 -169.203 249.748 -39.7019 -4.16323 173.87 242.291 259.814 -84.7991 PRESSAVG: 41868000 59.7887 51.449 20.8471 51.449 -38.1788 20.2259 20.8471 20.2259 -4.34574 GPRESSAVG: 41868000 60.2326 51.1673 23.0018 51.4981 -38.1377 18.4973 23.0262 20.495 -4.15374 TIMING: 41868000 CPU: 8071.89, 0.00856991/step Wall: 8071.89, 0.00856991/step, 19.3585 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41868000 1865.0962 10373.2569 6868.1834 81.7232 -67625.7619 -589.0887 0.0000 0.0000 21969.3990 -27057.1919 310.4607 -49026.5909 -26885.5118 311.6227 113.2486 125.0731 312096.4828 5.7547 5.9804 PRESSURE: 41868500 299.057 83.8721 -33.2621 83.8721 531.121 -307.253 -33.2621 -307.253 90.5437 GPRESSURE: 41868500 319.052 -51.2307 -10.406 34.9582 759.308 -294.77 -45.867 -234.353 -50.6754 PRESSAVG: 41868500 25.7758 -8.21487 7.96264 -8.21487 -22.9194 -62.6134 7.96264 -62.6134 38.1985 GPRESSAVG: 41868500 26.7612 -7.87961 8.02956 -9.85774 -25.2753 -61.0205 8.6125 -64.6439 37.5438 TIMING: 41868500 CPU: 8076.17, 0.00856097/step Wall: 8076.17, 0.00856097/step, 19.3371 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41868500 1929.3315 10285.2746 6840.0805 87.6883 -67643.0455 -546.9630 0.0000 0.0000 22074.7771 -26972.8565 311.9498 -49047.6336 -26784.8106 310.8147 306.9075 342.5616 312304.6938 13.6850 13.0099 PRESSURE: 41869000 -188.488 -127.585 -51.0447 -127.585 156.645 17.1821 -51.0447 17.1821 331.378 GPRESSURE: 41869000 -264.093 -97.7596 131.086 -2.3545 117.327 92.3244 -39.4732 94.431 499.654 PRESSAVG: 41869000 -70.2172 30.7286 1.35343 30.7286 52.9957 -71.1276 1.35343 -71.1276 9.71609 GPRESSAVG: 41869000 -72.6548 30.9385 0.41397 31.4013 54.6147 -72.8672 1.27633 -71.5329 9.89415 TIMING: 41869000 CPU: 8080.41, 0.00847205/step Wall: 8080.41, 0.00847205/step, 19.1351 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41869000 1861.5613 10407.9489 6836.6945 73.1392 -67665.5617 -660.6955 0.0000 0.0000 22078.9773 -27067.9360 312.0092 -49146.9133 -26898.0607 311.1764 99.8449 117.6297 312228.8363 -2.5018 -2.7153 LDB: ============= START OF LOAD BALANCING ============== 8083.49 LDB: ============== END OF LOAD BALANCING =============== 8083.49 LDB: =============== DONE WITH MIGRATION ================ 8083.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8083.84 LDB: Largest compute 754 load 0.039466 is 13.3% of average load 0.296247 LDB: Average compute 0.010185 is 3.4% of average load 0.296247 LDB: TIME 8083.84 LOAD: AVG 0.296247 MAX 0.324332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8083.84 LOAD: AVG 0.296247 MAX 0.324332 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8083.85 LOAD: AVG 0.296247 MAX 0.312453 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8083.85 LDB: =============== DONE WITH MIGRATION ================ 8083.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41869500 -402.544 237.32 268.856 237.32 -153.127 -287.965 268.856 -287.965 -481.85 GPRESSURE: 41869500 -496.689 167.305 272.677 91.7624 -37.5335 -294.26 236.201 -377.095 -465.564 PRESSAVG: 41869500 -44.2335 -29.6112 50.8518 -29.6112 62.4454 -53.2672 50.8518 -53.2672 8.34087 GPRESSAVG: 41869500 -42.2733 -29.6996 50.3456 -29.4595 63.3757 -54.9283 51.6515 -52.5742 7.9881 TIMING: 41869500 CPU: 8084.68, 0.00853378/step Wall: 8084.68, 0.00853378/step, 19.2733 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41869500 1900.8995 10324.4753 6875.6614 75.4277 -67704.1499 -740.8732 0.0000 0.0000 21842.5666 -27425.9926 308.6683 -49268.5592 -27240.8820 310.2529 -345.8405 -333.2622 312176.1016 8.8509 9.6968 WRITING COORDINATES TO DCD FILE AT STEP 41870000 WRITING COORDINATES TO RESTART FILE AT STEP 41870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41870000 -399.706 -262.311 249.4 -262.311 369.903 -412.382 249.4 -412.382 359.333 GPRESSURE: 41870000 -205.641 -116.267 380.869 -259.356 90.2668 -286.855 255.056 -286.677 430.344 PRESSAVG: 41870000 -41.4956 -36.6991 -25.2596 -36.6991 28.1401 32.4507 -25.2596 32.4507 -6.80414 GPRESSAVG: 41870000 -41.1603 -35.7471 -23.2296 -34.6193 27.0413 33.3658 -25.9393 34.7391 -8.82586 TIMING: 41870000 CPU: 8088.96, 0.008575/step Wall: 8088.96, 0.008575/step, 19.3652 hours remaining, 3814.882812 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: 41870000 1852.0762 10436.7668 6860.1090 83.3249 -67698.9067 -517.4699 0.0000 0.0000 21816.7720 -27167.3277 308.3038 -48984.0997 -27008.1715 310.6071 109.8433 104.9897 313679.7950 -6.7199 -7.6483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41870000 PRESSURE: 41870500 -59.4902 141.301 65.6676 141.301 452.541 -227.589 65.6676 -227.589 -158.112 GPRESSURE: 41870500 121.622 63.0306 -9.42628 120.463 309.488 -280.22 94.5536 -281.261 -128.382 PRESSAVG: 41870500 -48.6648 -32.3508 -45.3652 -32.3508 79.0834 13.1084 -45.3652 13.1084 39.3242 GPRESSAVG: 41870500 -47.7721 -31.3549 -47.3909 -32.429 75.7448 14.4283 -43.8036 12.8225 38.0963 TIMING: 41870500 CPU: 8093.24, 0.00854937/step Wall: 8093.24, 0.00854937/step, 19.3061 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41870500 1887.4790 10375.4451 6823.9892 75.1687 -67829.6944 -523.8042 0.0000 0.0000 21962.9770 -27228.4395 310.3699 -49191.4166 -27060.9902 309.8966 78.3130 100.9092 312874.1413 23.2476 22.0230 LDB: ============= START OF LOAD BALANCING ============== 8097.19 LDB: ============== END OF LOAD BALANCING =============== 8097.19 LDB: =============== DONE WITH MIGRATION ================ 8097.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8097.53 LDB: Largest compute 952 load 0.039771 is 13.4% of average load 0.295957 LDB: Average compute 0.010181 is 3.4% of average load 0.295957 LDB: TIME 8097.54 LOAD: AVG 0.295957 MAX 0.336458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8097.54 LOAD: AVG 0.295957 MAX 0.336458 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8097.54 LOAD: AVG 0.295957 MAX 0.311841 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8097.54 LDB: =============== DONE WITH MIGRATION ================ 8097.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41871000 235.123 -42.3473 47.5511 -42.3473 -84.5281 245.652 47.5511 245.652 146.713 GPRESSURE: 41871000 161.029 -33.798 -17.0018 -32.0254 69.4281 166.027 -26.4111 73.5411 193.675 PRESSAVG: 41871000 -20.8031 -3.99238 2.5933 -3.99238 22.9893 6.72861 2.5933 6.72861 15.6303 GPRESSAVG: 41871000 -20.082 -3.92641 3.06429 -3.62988 22.4406 5.74815 0.792081 7.49397 14.2757 TIMING: 41871000 CPU: 8097.54, 0.00859896/step Wall: 8097.54, 0.00859896/step, 19.4169 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41871000 1883.3714 10250.4196 6849.1620 96.9837 -67876.4293 -518.6732 0.0000 0.0000 21958.7257 -27356.4400 310.3098 -49315.1658 -27178.4384 309.7442 99.1026 141.3775 310749.7697 5.9388 5.5448 PRESSURE: 41871500 20.5141 146.011 336.339 146.011 182.982 -102.954 336.339 -102.954 -359.255 GPRESSURE: 41871500 32.1942 154.366 316.627 124.658 223.197 -32.2966 344.687 -144.402 -375.584 PRESSAVG: 41871500 -4.92614 9.20684 -0.819691 9.20684 10.2579 -11.5189 -0.819691 -11.5189 29.128 GPRESSAVG: 41871500 -6.44067 8.79813 0.348587 8.20844 9.11296 -10.2437 -1.30002 -11.0163 29.6829 TIMING: 41871500 CPU: 8101.84, 0.00859332/step Wall: 8101.84, 0.00859332/step, 19.403 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41871500 1809.0280 10466.0602 6885.0583 77.6724 -67701.6809 -612.1988 0.0000 0.0000 21946.8264 -27129.2346 310.1417 -49076.0609 -26970.4869 309.2640 -51.9195 -40.0640 312056.3027 11.4866 10.7851 PRESSURE: 41872000 -75.4435 -545.918 107.715 -545.918 -131.921 27.4088 107.715 27.4088 -258.052 GPRESSURE: 41872000 -143.663 -678.739 168.931 -437.772 28.4397 -5.286 -40.6473 -46.0247 -273.554 PRESSAVG: 41872000 25.2131 -22.5844 24.4684 -22.5844 -18.2082 9.54865 24.4684 9.54865 9.8786 GPRESSAVG: 41872000 25.5749 -20.024 24.9071 -22.6522 -17.5387 7.0734 22.5461 8.78254 9.98002 TIMING: 41872000 CPU: 8106.07, 0.0084718/step Wall: 8106.07, 0.0084718/step, 19.1274 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41872000 1857.7793 10311.2961 6912.1863 100.7381 -67617.6831 -513.1023 0.0000 0.0000 21776.7746 -27172.0111 307.7386 -48948.7857 -27007.2756 310.2784 -155.1386 -129.5925 313841.8432 5.6278 6.0054 LDB: ============= START OF LOAD BALANCING ============== 8110.87 LDB: ============== END OF LOAD BALANCING =============== 8110.87 LDB: =============== DONE WITH MIGRATION ================ 8110.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8111.22 LDB: Largest compute 2945 load 0.039394 is 13.3% of average load 0.296155 LDB: Average compute 0.010203 is 3.4% of average load 0.296155 LDB: TIME 8111.22 LOAD: AVG 0.296155 MAX 0.320841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8111.22 LOAD: AVG 0.296155 MAX 0.320841 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8111.22 LOAD: AVG 0.296155 MAX 0.312333 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8111.23 LDB: =============== DONE WITH MIGRATION ================ 8111.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41872500 483.49 70.8796 100.216 70.8796 -25.0461 -259.828 100.216 -259.828 372.105 GPRESSURE: 41872500 471.705 130.311 268.906 -104.005 21.3102 -310.215 189.283 -171.691 368.985 PRESSAVG: 41872500 15.254 -33.614 15.1032 -33.614 -40.1381 -1.96388 15.1032 -1.96388 -29.0557 GPRESSAVG: 41872500 16.1466 -34.1461 14.3215 -34.5453 -41.1304 -4.55451 17.2209 1.76396 -29.1082 TIMING: 41872500 CPU: 8110.35, 0.00855179/step Wall: 8110.35, 0.00855179/step, 19.3069 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41872500 1865.4793 10184.9552 6940.4633 86.5572 -67869.5517 -514.6623 0.0000 0.0000 21896.2400 -27410.5189 309.4268 -49306.7589 -27240.9827 309.4235 276.8496 287.3334 312808.4870 -17.9799 -18.0307 PRESSURE: 41873000 -121.172 -40.6347 -526.745 -40.6347 249.709 -277.867 -526.745 -277.867 479.501 GPRESSURE: 41873000 -53.0782 -47.7075 -342.096 -259.269 207.278 -412.339 -218.69 -277.545 437.186 PRESSAVG: 41873000 53.2085 -56.1454 -26.2166 -56.1454 -110.836 -6.00661 -26.2166 -6.00661 4.52624 GPRESSAVG: 41873000 51.8214 -56.5854 -26.5179 -54.9131 -108.904 -3.09377 -25.4516 -6.33314 3.32242 TIMING: 41873000 CPU: 8114.62, 0.00853874/step Wall: 8114.62, 0.00853873/step, 19.2762 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41873000 1884.6410 10237.3168 6951.6490 89.4169 -68034.4899 -229.5240 0.0000 0.0000 22098.1810 -27002.8092 312.2806 -49100.9902 -26833.6619 309.8822 202.6791 197.1286 312881.0006 -17.7005 -17.9202 PRESSURE: 41873500 323.157 132.275 -416.213 132.275 556.182 -363.602 -416.213 -363.602 995.649 GPRESSURE: 41873500 420.969 84.2184 -203.719 52.5543 639.291 -267.621 -507.292 -365.76 902.355 PRESSAVG: 41873500 45.6221 -63.9145 -31.5483 -63.9145 -55.2896 -20.3541 -31.5483 -20.3541 4.45286 GPRESSAVG: 41873500 47.4052 -64.8735 -34.5087 -64.3706 -57.2897 -18.2928 -30.5675 -22.1287 4.58224 TIMING: 41873500 CPU: 8118.88, 0.00851809/step Wall: 8118.88, 0.00851809/step, 19.2284 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41873500 1835.2666 10288.2793 6913.6284 87.8023 -67574.6874 -553.4950 0.0000 0.0000 22059.5752 -26943.6306 311.7350 -49003.2058 -26769.5764 311.4711 624.9960 654.2052 312826.6812 -1.7382 -1.7674 LDB: ============= START OF LOAD BALANCING ============== 8124.53 LDB: ============== END OF LOAD BALANCING =============== 8124.53 LDB: =============== DONE WITH MIGRATION ================ 8124.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8124.87 LDB: Largest compute 952 load 0.040659 is 13.8% of average load 0.295202 LDB: Average compute 0.010159 is 3.4% of average load 0.295202 LDB: TIME 8124.87 LOAD: AVG 0.295202 MAX 0.320492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8124.87 LOAD: AVG 0.295202 MAX 0.320492 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8124.88 LOAD: AVG 0.295202 MAX 0.310611 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8124.88 LDB: =============== DONE WITH MIGRATION ================ 8124.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41874000 -437.336 -7.385 -559.476 -7.385 -861.843 -120.829 -559.476 -120.829 -282.045 GPRESSURE: 41874000 -413.205 -51.6422 -439.749 -24.8905 -775.281 -207.526 -257.924 18.9561 -277.84 PRESSAVG: 41874000 2.5805 -74.2724 6.75434 -74.2724 17.9269 38.7426 6.75434 38.7426 -0.00620471 GPRESSAVG: 41874000 1.20411 -73.5091 7.23805 -74.1014 20.5362 36.5349 7.08951 41.2733 0.173374 TIMING: 41874000 CPU: 8123.17, 0.00858772/step Wall: 8123.17, 0.00858772/step, 19.3844 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41874000 1869.5877 10338.5691 6982.7263 101.5742 -67601.9358 -729.6098 0.0000 0.0000 21906.1051 -27132.9832 309.5662 -49039.0883 -26966.9137 311.3673 -527.0746 -488.7754 313456.1292 6.8337 7.3046 PRESSURE: 41874500 315.472 101.721 327.07 101.721 -239.234 82.9762 327.07 82.9762 230.981 GPRESSURE: 41874500 316.015 59.1512 213.998 96.1974 -242.447 80.2243 234.486 180.801 259.112 PRESSAVG: 41874500 15.6927 -62.2224 30.5435 -62.2224 5.68527 17.0909 30.5435 17.0909 -10.8802 GPRESSAVG: 41874500 17.4988 -62.7358 29.7076 -60.1532 5.87253 17.647 30.9713 16.8618 -9.93815 TIMING: 41874500 CPU: 8127.4, 0.0084527/step Wall: 8127.4, 0.0084527/step, 19.0784 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41874500 1828.6887 10407.5230 6886.7289 78.2686 -67577.3382 -586.1840 0.0000 0.0000 21905.6193 -27056.6936 309.5594 -48962.3129 -26888.7922 310.4791 102.4065 110.8934 311018.9243 3.4992 4.4777 WRITING COORDINATES TO DCD FILE AT STEP 41875000 WRITING COORDINATES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41875000 357.686 -24.5453 95.5558 -24.5453 -21.4528 204.22 95.5558 204.22 -239.746 GPRESSURE: 41875000 320.052 34.3196 82.5483 21.6701 18.2832 42.9531 178.225 -83.7661 -243.454 PRESSAVG: 41875000 36.3633 -21.9892 -44.8436 -21.9892 6.48721 16.3477 -44.8436 16.3477 49.646 GPRESSAVG: 41875000 36.3606 -22.3174 -44.7502 -20.5593 6.83412 15.1755 -45.7395 15.6021 48.831 TIMING: 41875000 CPU: 8131.69, 0.00858219/step Wall: 8131.69, 0.00858219/step, 19.3695 hours remaining, 3814.882812 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: 41875000 1891.4380 10333.2716 6889.1567 91.2298 -67518.1949 -718.1118 0.0000 0.0000 21793.5285 -27237.6820 307.9754 -49031.2105 -27069.2906 309.8672 32.1624 31.6269 311054.2662 30.8322 30.6752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41875000 PRESSURE: 41875500 -395.356 -121.012 213.79 -121.012 -572.474 -219.989 213.79 -219.989 -139.777 GPRESSURE: 41875500 -367.656 52.0754 118.484 -151.753 -558.153 -91.0825 118.345 58.5818 -134.72 PRESSAVG: 41875500 -14.6404 -4.62192 19.7144 -4.62192 9.41808 13.7127 19.7144 13.7127 25.2206 GPRESSAVG: 41875500 -14.7901 -4.9308 19.8495 -7.71105 7.9139 14.5732 18.9771 13.1783 27.5249 TIMING: 41875500 CPU: 8135.95, 0.00852725/step Wall: 8135.95, 0.00852725/step, 19.2443 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41875500 1876.0109 10321.1086 6836.6993 97.3523 -67734.8163 -472.3466 0.0000 0.0000 22008.6107 -27067.3810 311.0148 -49075.9916 -26893.3929 311.2142 -369.2025 -353.5097 311792.6975 6.6661 6.8829 LDB: ============= START OF LOAD BALANCING ============== 8138.19 LDB: ============== END OF LOAD BALANCING =============== 8138.19 LDB: =============== DONE WITH MIGRATION ================ 8138.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8138.52 LDB: Largest compute 754 load 0.039999 is 13.5% of average load 0.296422 LDB: Average compute 0.010185 is 3.4% of average load 0.296422 LDB: TIME 8138.52 LOAD: AVG 0.296422 MAX 0.317173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8138.53 LOAD: AVG 0.296422 MAX 0.317173 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8138.53 LOAD: AVG 0.296422 MAX 0.311929 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8138.53 LDB: =============== DONE WITH MIGRATION ================ 8138.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41876000 251.586 -458.018 102.585 -458.018 -560.578 266.628 102.585 266.628 -272.381 GPRESSURE: 41876000 202.77 -344.024 114.829 -385.856 -422.567 290.849 140.105 308.719 -284.434 PRESSAVG: 41876000 131.916 -51.8834 58.5837 -51.8834 -109.08 -25.8783 58.5837 -25.8783 -2.13691 GPRESSAVG: 41876000 132.502 -53.2195 57.7566 -51.1174 -109.956 -24.1015 59.8162 -26.4203 -3.20503 TIMING: 41876000 CPU: 8140.19, 0.00848783/step Wall: 8140.19, 0.00848783/step, 19.1542 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41876000 1869.5357 10484.4386 6860.6276 74.9818 -67495.1427 -636.3963 0.0000 0.0000 22026.4913 -26815.4640 311.2675 -48841.9553 -26643.3079 312.1294 -193.7908 -168.0770 313297.6911 6.8995 6.4470 PRESSURE: 41876500 -975.715 10.9672 316.366 10.9672 222.059 -292.469 316.366 -292.469 -479.869 GPRESSURE: 41876500 -861.288 20.4535 181.308 -141.262 135.615 -201.744 117.542 -209.544 -507.748 PRESSAVG: 41876500 34.6849 16.7538 33.6545 16.7538 -110.457 18.2492 33.6545 18.2492 3.45521 GPRESSAVG: 41876500 35.755 15.1269 33.4791 15.4658 -110.862 16.8655 32.3117 18.1085 4.08939 TIMING: 41876500 CPU: 8144.45, 0.00850126/step Wall: 8144.45, 0.00850126/step, 19.1833 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41876500 1913.5627 10382.3107 6891.5983 78.2408 -67423.7220 -584.8347 0.0000 0.0000 21875.4111 -26867.4332 309.1325 -48742.8443 -26706.6329 311.2027 -411.1747 -411.1404 312314.9347 -24.1055 -23.6727 PRESSURE: 41877000 117.94 -198.175 -124.253 -198.175 601.317 -276.801 -124.253 -276.801 -368.705 GPRESSURE: 41877000 190.575 -324.722 -128.526 -70.6216 518.138 -333.211 -115.152 -296.246 -368.93 PRESSAVG: 41877000 40.3018 -54.2712 -7.53865 -54.2712 -43.2233 63.3959 -7.53865 63.3959 -10.9636 GPRESSAVG: 41877000 39.0309 -56.2572 -7.52902 -53.8495 -44.5642 63.2146 -8.13374 62.9945 -11.2143 TIMING: 41877000 CPU: 8148.69, 0.00849759/step Wall: 8148.69, 0.00849759/step, 19.1739 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41877000 1841.1644 10403.8443 6887.5493 88.5375 -67676.1127 -547.9043 0.0000 0.0000 21932.8913 -27070.0303 309.9448 -49002.9215 -26895.6806 311.4414 116.8505 113.2610 312073.1558 -4.6284 -5.5825 LDB: ============= START OF LOAD BALANCING ============== 8151.76 LDB: ============== END OF LOAD BALANCING =============== 8151.76 LDB: =============== DONE WITH MIGRATION ================ 8151.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8152.1 LDB: Largest compute 952 load 0.040545 is 13.7% of average load 0.296289 LDB: Average compute 0.010164 is 3.4% of average load 0.296289 LDB: TIME 8152.1 LOAD: AVG 0.296289 MAX 0.31816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8152.11 LOAD: AVG 0.296289 MAX 0.31816 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8152.11 LOAD: AVG 0.296289 MAX 0.312532 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8152.11 LDB: =============== DONE WITH MIGRATION ================ 8152.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41877500 536.904 183.057 140.387 183.057 -104.692 252.296 140.387 252.296 298.792 GPRESSURE: 41877500 403.542 246.967 150.41 212.097 46.483 182.657 -35.5232 133.224 313.87 PRESSAVG: 41877500 54.7487 -1.80763 -19.1465 -1.80763 -46.0791 21.196 -19.1465 21.196 -26.4769 GPRESSAVG: 41877500 54.4565 -0.771521 -18.4771 -3.58162 -44.5966 22.3741 -17.7277 19.8434 -25.9239 TIMING: 41877500 CPU: 8152.93, 0.0084747/step Wall: 8152.93, 0.0084747/step, 19.121 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41877500 1867.0560 10309.1359 6864.5296 89.7238 -67514.0966 -702.0318 0.0000 0.0000 21779.5759 -27306.1073 307.7782 -49085.6832 -27146.6480 310.3682 243.6681 254.6316 311716.1306 -5.9358 -5.3546 PRESSURE: 41878000 -322.897 113.061 -217.037 113.061 242.029 93.1821 -217.037 93.1821 -62.0881 GPRESSURE: 41878000 -319.332 -100.311 -128.599 92.7971 168.744 35.9297 -69.1994 54.3727 149.809 PRESSAVG: 41878000 -16.7091 -51.3402 11.8284 -51.3402 2.43117 54.3705 11.8284 54.3705 32.0816 GPRESSAVG: 41878000 -15.8842 -49.4514 11.0935 -52.9689 2.40953 54.3157 12.7177 55.4933 32.7965 TIMING: 41878000 CPU: 8157.15, 0.00843809/step Wall: 8157.15, 0.00843809/step, 19.0373 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41878000 1874.8362 10276.2974 6828.5652 82.5215 -67729.0048 -537.7546 0.0000 0.0000 21924.2462 -27280.2929 309.8226 -49204.5391 -27110.5057 310.1666 -47.6522 -0.2596 311944.5354 5.9346 6.4406 PRESSURE: 41878500 -74.9857 127.608 273.381 127.608 -364.629 22.714 273.381 22.714 210.38 GPRESSURE: 41878500 6.28331 144.073 327.36 155.492 -213.819 -69.2871 417.301 -8.99087 65.069 PRESSAVG: 41878500 -4.73891 -16.8858 17.1011 -16.8858 -23.0731 -23.4061 17.1011 -23.4061 7.11923 GPRESSAVG: 41878500 -3.97885 -16.6348 19.3154 -15.6164 -23.2062 -24.0461 15.1431 -23.1555 7.4875 TIMING: 41878500 CPU: 8161.38, 0.00845212/step Wall: 8161.38, 0.00845212/step, 19.0678 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41878500 1937.6941 10240.3451 6934.7742 70.3554 -67828.6447 -556.6533 0.0000 0.0000 22021.6219 -27180.5072 311.1987 -49202.1292 -27006.4959 309.4759 -76.4115 -47.4889 311162.5918 -6.8976 -6.5659 LDB: ============= START OF LOAD BALANCING ============== 8165.32 LDB: ============== END OF LOAD BALANCING =============== 8165.32 LDB: =============== DONE WITH MIGRATION ================ 8165.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8165.65 LDB: Largest compute 754 load 0.041103 is 13.9% of average load 0.295875 LDB: Average compute 0.010186 is 3.4% of average load 0.295875 LDB: TIME 8165.66 LOAD: AVG 0.295875 MAX 0.320385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8165.66 LOAD: AVG 0.295875 MAX 0.320385 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8165.66 LOAD: AVG 0.295875 MAX 0.311539 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8165.66 LDB: =============== DONE WITH MIGRATION ================ 8165.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41879000 -204.771 -58.21 305.14 -58.21 -70.8998 208.902 305.14 208.902 377.562 GPRESSURE: 41879000 -212.988 -190.514 442.12 -29.7469 -77.1364 372.885 446.96 121.743 415 PRESSAVG: 41879000 21.5938 -21.5264 -24.996 -21.5264 21.9232 -30.557 -24.996 -30.557 7.89615 GPRESSAVG: 41879000 20.5466 -21.4926 -23.9205 -21.6762 22.9562 -29.7578 -25.5606 -30.9704 8.08687 TIMING: 41879000 CPU: 8165.63, 0.00850837/step Wall: 8165.63, 0.00850837/step, 19.1935 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41879000 1900.4155 10357.0625 6882.1504 84.2577 -67836.3700 -390.8281 0.0000 0.0000 21931.3908 -27071.9212 309.9236 -49003.3120 -26901.0366 309.8157 33.9639 41.6251 310766.4640 17.1377 17.1966 PRESSURE: 41879500 227.519 -213.532 205.33 -213.532 609.821 57.4215 205.33 57.4215 362.344 GPRESSURE: 41879500 129.391 -96.3009 101.505 -191.538 762.551 -10.3478 92.2213 18.8026 277.082 PRESSAVG: 41879500 -66.4072 -19.1068 -7.47977 -19.1068 24.5749 27.4964 -7.47977 27.4964 21.6538 GPRESSAVG: 41879500 -66.3253 -20.5087 -7.48294 -18.4527 23.9445 28.2349 -8.14853 26.6699 22.1343 TIMING: 41879500 CPU: 8169.91, 0.00856788/step Wall: 8169.91, 0.00856788/step, 19.3265 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41879500 1873.2242 10334.7299 6833.8701 89.9490 -67904.8091 -591.4158 0.0000 0.0000 21950.5880 -27413.8638 310.1948 -49364.4518 -27239.8880 310.1913 399.8949 389.6747 310343.3964 -6.7261 -6.7488 WRITING COORDINATES TO DCD FILE AT STEP 41880000 WRITING COORDINATES TO RESTART FILE AT STEP 41880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41880000 -47.7601 308.593 10.4251 308.593 692.203 -132.969 10.4251 -132.969 -15.6115 GPRESSURE: 41880000 -19.1922 93.8159 155.098 198.562 676.811 -46.509 179.98 -93.1536 -31.5026 PRESSAVG: 41880000 9.28504 -32.6565 18.4301 -32.6565 70.7923 20.4439 18.4301 20.4439 -6.97064 GPRESSAVG: 41880000 7.88775 -31.2983 17.1679 -32.1651 70.4368 21.5034 20.9585 19.8403 -6.29746 TIMING: 41880000 CPU: 8174.18, 0.00853145/step Wall: 8174.18, 0.00853145/step, 19.2432 hours remaining, 3814.882812 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: 41880000 1887.3525 10305.9825 6871.6151 78.4044 -68244.0314 -296.1424 0.0000 0.0000 21984.0600 -27412.7592 310.6679 -49396.8192 -27243.2814 310.4626 209.6104 208.7055 310211.6676 24.3689 24.0090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41880000 LDB: ============= START OF LOAD BALANCING ============== 8178.95 LDB: ============== END OF LOAD BALANCING =============== 8178.95 LDB: =============== DONE WITH MIGRATION ================ 8178.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8179.29 LDB: Largest compute 754 load 0.040097 is 13.4% of average load 0.298573 LDB: Average compute 0.010208 is 3.4% of average load 0.298573 LDB: TIME 8179.29 LOAD: AVG 0.298573 MAX 0.320356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8179.3 LOAD: AVG 0.298573 MAX 0.320356 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8179.3 LOAD: AVG 0.298573 MAX 0.314743 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8179.3 LDB: =============== DONE WITH MIGRATION ================ 8179.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41880500 -124.911 -501.95 -147.958 -501.95 -83.5606 -244.915 -147.958 -244.915 -322.051 GPRESSURE: 41880500 -9.29126 -364.953 -108.259 -141.349 -113.493 -362.716 -174.573 -170.882 -326.634 PRESSAVG: 41880500 86.3761 -58.7094 -22.13 -58.7094 -68.438 30.805 -22.13 30.805 -18.5182 GPRESSAVG: 41880500 87.4227 -60.0776 -22.1733 -58.9915 -69.2592 30.745 -21.9223 31.2702 -18.7318 TIMING: 41880500 CPU: 8178.43, 0.00850621/step Wall: 8178.43, 0.00850621/step, 19.185 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41880500 1878.5895 10516.6921 6935.1332 92.4737 -68023.4488 -568.0344 0.0000 0.0000 21942.4346 -27226.1601 310.0796 -49168.5947 -27057.0162 309.9084 -176.8406 -149.8063 310457.5338 -0.1934 -0.1894 PRESSURE: 41881000 182.931 -301.198 571.05 -301.198 -301.123 -56.7195 571.05 -56.7195 -530.321 GPRESSURE: 41881000 72.1607 -429.937 540.917 -335.266 -223.446 -69.2562 373.955 178.229 -560.742 PRESSAVG: 41881000 99.8501 -98.5348 7.71988 -98.5348 -92.7405 70.3768 7.71988 70.3768 -7.43503 GPRESSAVG: 41881000 100.491 -96.7551 6.81117 -98.4803 -92.5076 69.1519 7.67251 73.4213 -7.13414 TIMING: 41881000 CPU: 8182.65, 0.00843946/step Wall: 8182.65, 0.00843946/step, 19.0333 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41881000 1904.4418 10399.5100 6937.9174 79.1578 -67852.1620 -604.1200 0.0000 0.0000 21881.8848 -27253.3702 309.2240 -49135.2550 -27078.9724 310.0881 -216.1712 -237.3423 311387.4271 -0.1084 0.2831 PRESSURE: 41881500 578.455 -289.794 -80.0553 -289.794 5.91817 252.734 -80.0553 252.734 449.593 GPRESSURE: 41881500 363.767 -124.639 -32.8302 -174.36 273.463 304.878 -39.7758 327.31 447.058 PRESSAVG: 41881500 122.757 -50.2388 -8.49083 -50.2388 -87.642 43.9901 -8.49083 43.9901 17.8486 GPRESSAVG: 41881500 121.113 -52.7809 -8.27635 -49.7777 -87.2394 45.1059 -8.81846 41.8802 18.9146 TIMING: 41881500 CPU: 8186.9, 0.00850174/step Wall: 8186.9, 0.00850174/step, 19.1726 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41881500 1865.8930 10274.9022 6898.2384 77.6583 -67960.4243 -556.7142 0.0000 0.0000 22064.0385 -27336.4080 311.7981 -49400.4465 -27154.0151 310.3155 344.6554 361.4297 310481.5322 17.6544 17.5961 LDB: ============= START OF LOAD BALANCING ============== 8192.53 LDB: ============== END OF LOAD BALANCING =============== 8192.53 LDB: =============== DONE WITH MIGRATION ================ 8192.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8192.87 LDB: Largest compute 134 load 0.043761 is 14.8% of average load 0.295751 LDB: Average compute 0.010187 is 3.4% of average load 0.295751 LDB: TIME 8192.87 LOAD: AVG 0.295751 MAX 0.315672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8192.87 LOAD: AVG 0.295751 MAX 0.315672 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8192.87 LOAD: AVG 0.295751 MAX 0.311826 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8192.88 LDB: =============== DONE WITH MIGRATION ================ 8192.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41882000 366.649 -19.3781 -171.081 -19.3781 -516.611 -306.197 -171.081 -306.197 -259.879 GPRESSURE: 41882000 84.0522 -87.0004 -158.389 207.243 -330.981 -289.917 -152.829 -123.544 -146.754 PRESSAVG: 41882000 76.5414 4.15274 15.2598 4.15274 -101.193 87.7837 15.2598 87.7837 3.26426 GPRESSAVG: 41882000 75.8046 5.76963 16.8508 3.5926 -99.9806 86.5892 12.0149 90.7789 1.43245 TIMING: 41882000 CPU: 8191.15, 0.00848821/step Wall: 8191.15, 0.00848821/step, 19.1409 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41882000 1889.7229 10347.3396 6925.0130 85.9624 -67669.7329 -657.9043 0.0000 0.0000 21924.9823 -27154.6169 309.8330 -49079.5992 -26986.5644 310.2303 -136.6136 -131.2276 312032.5683 -7.1290 -7.5812 PRESSURE: 41882500 15.0366 243.791 527.216 243.791 -238.97 105.678 527.216 105.678 -175.24 GPRESSURE: 41882500 107.938 121.913 520.517 188.43 -266.708 145.511 630.099 92.9972 -191.379 PRESSAVG: 41882500 31.5664 -41.9287 52.238 -41.9287 -3.68213 55.8819 52.238 55.8819 10.9738 GPRESSAVG: 41882500 30.9564 -41.9974 52.877 -40.5984 -6.38749 56.5346 54.1307 54.8915 11.7749 TIMING: 41882500 CPU: 8195.4, 0.00850055/step Wall: 8195.4, 0.00850055/step, 19.1676 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41882500 1892.9260 10318.5043 6846.3779 79.1891 -67902.7798 -635.5876 0.0000 0.0000 21918.2012 -27483.1690 309.7372 -49401.3702 -27330.6328 309.5307 -133.0580 -116.7162 310295.2843 12.9527 12.1146 PRESSURE: 41883000 -799.212 194.002 93.1742 194.002 -455.777 -387.769 93.1742 -387.769 -236.464 GPRESSURE: 41883000 -770.773 45.8385 18.4312 271.113 -422.743 -493.034 84.8214 -197.226 -248.631 PRESSAVG: 41883000 79.1871 -38.2219 -43.2522 -38.2219 -73.9283 -40.3344 -43.2522 -40.3344 10.9198 GPRESSAVG: 41883000 77.8177 -38.8431 -44.7257 -39.7143 -74.8513 -41.3783 -45.2344 -38.4743 10.4493 TIMING: 41883000 CPU: 8199.66, 0.00851361/step Wall: 8199.66, 0.00851361/step, 19.1958 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41883000 1861.2118 10300.3244 6875.9875 75.3943 -67939.7391 -531.9946 0.0000 0.0000 21939.2149 -27419.6008 310.0341 -49358.8158 -27240.1621 309.3009 -497.1508 -480.7153 311028.7483 5.3928 4.4719 PRESSURE: 41883500 -324.502 -411.291 -149.091 -411.291 -459.589 -202.343 -149.091 -202.343 -260.922 GPRESSURE: 41883500 -233.032 -271.535 -118.576 -422.769 -472.682 -151.476 -66.0019 34.6278 -261.118 PRESSAVG: 41883500 63.1646 -31.4648 -42.2626 -31.4648 -84.842 35.3142 -42.2626 35.3142 -8.11966 GPRESSAVG: 41883500 63.4004 -32.9997 -41.147 -29.826 -86.1055 35.4341 -42.715 35.7045 -6.97766 TIMING: 41883500 CPU: 8203.89, 0.00846957/step Wall: 8203.89, 0.00846957/step, 19.0954 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41883500 1842.3472 10230.1959 6860.9215 94.9251 -68021.5892 -444.6563 0.0000 0.0000 21987.9041 -27449.9517 310.7222 -49437.8557 -27275.0162 309.3790 -348.3379 -322.2776 312952.0744 -9.9323 -9.8942 LDB: ============= START OF LOAD BALANCING ============== 8206.12 LDB: ============== END OF LOAD BALANCING =============== 8206.12 LDB: =============== DONE WITH MIGRATION ================ 8206.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8206.46 LDB: Largest compute 952 load 0.038893 is 13.2% of average load 0.294647 LDB: Average compute 0.010144 is 3.4% of average load 0.294647 LDB: TIME 8206.46 LOAD: AVG 0.294647 MAX 0.320664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.88 MB LDB: TIME 8206.46 LOAD: AVG 0.294647 MAX 0.320664 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: TIME 8206.47 LOAD: AVG 0.294647 MAX 0.310787 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3814.88 MB LDB: ============== END OF LOAD BALANCING =============== 8206.47 LDB: =============== DONE WITH MIGRATION ================ 8206.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41884000 53.6743 -240.201 -182.515 -240.201 415.211 -161.793 -182.515 -161.793 -136.713 GPRESSURE: 41884000 153.287 -144.844 -292.904 -99.9148 375.172 -140.746 -90.5359 -203.438 -189.919 PRESSAVG: 41884000 -7.68164 -109.889 -19.8128 -109.889 -55.4158 0.0428845 -19.8128 0.0428846 -6.86371 GPRESSAVG: 41884000 -6.94057 -111.209 -21.3266 -107.839 -57.7304 0.0230233 -16.6736 0.47093 -6.47695 TIMING: 41884000 CPU: 8208.09, 0.00839271/step Wall: 8208.09, 0.00839271/step, 18.9209 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41884000 1810.5406 10228.9627 6868.1118 86.1377 -68181.7640 -295.5583 0.0000 0.0000 21822.8653 -27660.7042 308.3899 -49483.5695 -27486.5783 308.1626 110.7242 112.8466 311420.1351 -23.3204 -23.7160 PRESSURE: 41884500 113.052 27.9518 -54.7978 27.9518 -69.1323 -234.186 -54.7978 -234.186 593.021 GPRESSURE: 41884500 243.981 -58.7937 99.5392 135.026 -50.1102 -103.633 87.2099 -271.65 488.251 PRESSAVG: 41884500 32.755 -27.9255 35.854 -27.9255 -37.9016 57.6626 35.854 57.6626 -8.45144 GPRESSAVG: 41884500 33.2785 -27.1348 34.3124 -28.9266 -38.5659 59.2766 35.9535 57.546 -9.73326 TIMING: 41884500 CPU: 8212.34, 0.00850169/step Wall: 8212.34, 0.00850169/step, 19.1654 hours remaining, 3814.882812 MB of memory in use. ENERGY: 41884500 1905.9123 10447.3540 6804.3508 81.1627 -67844.6293 -522.5812 0.0000 0.0000 22033.3864 -27095.0444 311.3649 -49128.4308 -26925.3203 309.2661 212.3135 227.3737 311839.0855 -4.5327 -5.0069 WRITING COORDINATES TO DCD FILE AT STEP 41885000 WRITING COORDINATES TO RESTART FILE AT STEP 41885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41885000 96.5767 -7.28295 207.534 -7.28295 -70.9185 -220.84 207.534 -220.84 -37.5506 GPRESSURE: 41885000 214.539 -80.5287 282.057 2.03526 -143.609 -141.523 123.956 -232.845 -35.1891 PRESSAVG: 41885000 -5.6161 -49.4168 77.5435 -49.4168 32.8773 3.59196 77.5435 3.59196 -2.57526 GPRESSAVG: 41885000 -5.33597 -49.8135 77.4863 -50.3473 33.824 1.29757 76.7159 3.40217 -2.40917 TIMING: 41885000 CPU: 8216.6, 0.00851796/step Wall: 8216.6, 0.00851796/step, 19.2009 hours remaining, 3820.882812 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: 41885000 1909.9897 10313.2889 6850.7278 76.6909 -67851.1747 -635.3387 0.0000 0.0000 21774.0703 -27561.7459 307.7004 -49335.8162 -27389.8411 308.9874 -3.9641 11.9137 312531.0188 8.2286 8.6930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41885000 LDB: ============= START OF LOAD BALANCING ============== 8219.7 LDB: ============== END OF LOAD BALANCING =============== 8219.7 LDB: =============== DONE WITH MIGRATION ================ 8219.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8220.04 LDB: Largest compute 952 load 0.040391 is 13.6% of average load 0.296318 LDB: Average compute 0.010187 is 3.4% of average load 0.296318 LDB: TIME 8220.04 LOAD: AVG 0.296318 MAX 0.320328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8220.04 LOAD: AVG 0.296318 MAX 0.320328 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8220.04 LOAD: AVG 0.296318 MAX 0.312305 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8220.05 LDB: =============== DONE WITH MIGRATION ================ 8220.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41885500 -572.429 -87.4185 239.788 -87.4185 -531.991 271.919 239.788 271.919 -223.159 GPRESSURE: 41885500 -574.809 71.8084 184.976 -275.411 -402.63 223.868 221.456 309.569 -322.844 PRESSAVG: 41885500 4.09269 -54.6425 -14.0681 -54.6425 24.0154 41.2261 -14.0681 41.2261 27.5813 GPRESSAVG: 41885500 4.58823 -53.7266 -13.8901 -56.3916 25.1824 44.2756 -13.3272 39.7262 26.6839 TIMING: 41885500 CPU: 8220.87, 0.00854089/step Wall: 8220.87, 0.00854089/step, 19.2514 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41885500 1876.5643 10334.4697 6857.4981 91.9267 -68093.5475 -578.3338 0.0000 0.0000 21827.9517 -27683.4707 308.4618 -49511.4224 -27523.5276 307.8472 -442.5265 -433.4278 310556.7698 18.5631 18.8182 PRESSURE: 41886000 -148.777 159.789 -181.769 159.789 528.543 327.752 -181.769 327.752 -147.508 GPRESSURE: 41886000 -101.38 139.01 -211.361 109.335 422.61 301.673 -407.169 227.521 -5.66474 PRESSAVG: 41886000 -34.5546 -55.5525 -64.1647 -55.5525 41.3805 18.9568 -64.1647 18.9568 7.71096 GPRESSAVG: 41886000 -35.4059 -55.8215 -65.0941 -56.2361 41.9299 18.2101 -62.7834 21.0078 9.18923 TIMING: 41886000 CPU: 8225.15, 0.00856828/step Wall: 8225.15, 0.00856828/step, 19.312 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41886000 1875.2834 10324.6269 6854.9272 89.5220 -67922.5969 -507.4219 0.0000 0.0000 21946.7535 -27338.9058 310.1407 -49285.6594 -27176.0723 307.6626 77.4190 105.1884 310985.6980 4.8456 5.2377 PRESSURE: 41886500 -350.54 141.404 173.776 141.404 -425.512 -270.017 173.776 -270.017 -3.22727 GPRESSURE: 41886500 -207.568 157.237 127.414 163.682 -368.255 -383.237 64.7878 -468.59 -53.7426 PRESSAVG: 41886500 12.0686 -42.2233 -48.8167 -42.2233 -27.922 -9.49539 -48.8167 -9.49539 -12.7314 GPRESSAVG: 41886500 14.687 -42.0781 -50.7162 -41.1031 -28.5824 -8.43998 -49.3402 -9.30235 -14.9974 TIMING: 41886500 CPU: 8229.43, 0.00855833/step Wall: 8229.43, 0.00855833/step, 19.2883 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41886500 1854.0745 10304.3165 6864.6269 84.0379 -67654.9884 -874.1133 0.0000 0.0000 21869.0309 -27553.0150 309.0423 -49422.0459 -27375.4010 309.4431 -259.7597 -209.8553 310208.9412 -9.5283 -9.6310 LDB: ============= START OF LOAD BALANCING ============== 8233.38 LDB: ============== END OF LOAD BALANCING =============== 8233.38 LDB: =============== DONE WITH MIGRATION ================ 8233.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8233.71 LDB: Largest compute 952 load 0.041690 is 14.0% of average load 0.297552 LDB: Average compute 0.010223 is 3.4% of average load 0.297552 LDB: TIME 8233.72 LOAD: AVG 0.297552 MAX 0.320123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8233.72 LOAD: AVG 0.297552 MAX 0.320123 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8233.72 LOAD: AVG 0.297552 MAX 0.3131 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8233.72 LDB: =============== DONE WITH MIGRATION ================ 8233.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41887000 157.456 -244.663 338.368 -244.663 -266.211 8.96925 338.368 8.96925 643.465 GPRESSURE: 41887000 55.4706 -479.782 221.696 -242.895 -42.8463 158.051 182.952 -81.965 608.439 PRESSAVG: 41887000 -61.8825 13.1738 -15.3064 13.1738 33.0213 15.6141 -15.3064 15.6141 3.0703 GPRESSAVG: 41887000 -62.3083 13.3194 -15.5629 11.3317 31.6535 16.3569 -15.1874 14.9982 2.60775 TIMING: 41887000 CPU: 8233.68, 0.00850295/step Wall: 8233.68, 0.00850295/step, 19.1623 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41887000 1837.0671 10363.7817 6841.3234 92.9498 -68009.1856 -486.3411 0.0000 0.0000 21909.5239 -27450.8808 309.6145 -49360.4046 -27266.6307 309.7258 178.2366 207.0210 309669.2805 -8.5970 -9.3490 PRESSURE: 41887500 -529.255 116.108 -74.5505 116.108 -455.752 56.272 -74.5505 56.272 -308.517 GPRESSURE: 41887500 -493.191 -96.7781 -28.9595 200.811 -391.996 230.618 49.9256 -146.384 -342.965 PRESSAVG: 41887500 -26.405 -107.011 -41.0106 -107.011 8.45741 -25.6407 -41.0106 -25.6407 25.3043 GPRESSAVG: 41887500 -27.4309 -107.141 -41.4439 -106.438 9.33733 -25.8123 -38.5134 -24.6366 25.5212 TIMING: 41887500 CPU: 8237.92, 0.00847431/step Wall: 8237.92, 0.00847431/step, 19.0966 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41887500 1876.0643 10456.4899 6863.1679 77.6352 -67523.5423 -844.1161 0.0000 0.0000 21834.7865 -27259.5146 308.5584 -49094.3011 -27086.0922 310.0215 -431.1748 -409.3839 312568.1565 2.4522 2.4759 PRESSURE: 41888000 173.511 39.0405 18.9881 39.0405 -218 358.327 18.9881 358.327 84.7712 GPRESSURE: 41888000 296.985 -52.3313 -17.056 -29.7234 -229.755 354.917 -50.7874 187.171 28.9607 PRESSAVG: 41888000 82.4537 4.11716 3.76847 4.11716 -40.0843 2.11754 3.76847 2.11754 -20.4181 GPRESSAVG: 41888000 81.7724 4.3154 1.45635 3.08134 -38.8986 2.14127 2.22303 -0.107873 -18.3618 TIMING: 41888000 CPU: 8242.16, 0.00849173/step Wall: 8242.16, 0.00849173/step, 19.1347 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41888000 1898.6236 10252.1977 6777.6870 86.2237 -67676.9629 -603.0505 0.0000 0.0000 22212.3411 -27052.9402 313.8938 -49265.2812 -26876.2031 311.2398 13.4274 32.0635 311914.9526 7.3171 8.1707 LDB: ============= START OF LOAD BALANCING ============== 8246.97 LDB: ============== END OF LOAD BALANCING =============== 8246.97 LDB: =============== DONE WITH MIGRATION ================ 8246.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8247.32 LDB: Largest compute 952 load 0.039887 is 13.3% of average load 0.300005 LDB: Average compute 0.010220 is 3.4% of average load 0.300005 LDB: TIME 8247.32 LOAD: AVG 0.300005 MAX 0.325266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8247.32 LOAD: AVG 0.300005 MAX 0.325266 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8247.32 LOAD: AVG 0.300005 MAX 0.316435 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8247.32 LDB: =============== DONE WITH MIGRATION ================ 8247.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41888500 -7.86494 -214.004 -300.42 -214.004 -222.223 -47.4222 -300.42 -47.4222 -423.228 GPRESSURE: 41888500 -89.4502 -140.094 -389.424 -339.763 -206.32 -47.5223 -466.406 -31.9946 -353.295 PRESSAVG: 41888500 0.824656 -27.9743 -40.9493 -27.9743 -37.312 -20.7704 -40.9493 -20.7704 -19.6396 GPRESSAVG: 41888500 1.40882 -25.911 -39.4711 -27.2169 -37.776 -22.3457 -39.0649 -19.735 -19.0299 TIMING: 41888500 CPU: 8246.47, 0.0086191/step Wall: 8246.47, 0.0086191/step, 19.4205 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41888500 1851.3384 10441.7653 6894.5069 88.9852 -68161.1776 -559.5937 0.0000 0.0000 22076.6021 -27367.5735 311.9756 -49444.1756 -27189.7195 311.0058 -217.7721 -216.3552 311181.3434 -18.7090 -18.4657 PRESSURE: 41889000 113.317 -77.3512 -25.3114 -77.3512 -88.7064 114.781 -25.3114 114.781 296.369 GPRESSURE: 41889000 348.222 15.0114 -43.1419 49.6349 -131.26 70.2784 -296.651 70.1842 224.065 PRESSAVG: 41889000 1.41424 9.23746 -38.2722 9.23746 -12.1557 -30.9694 -38.2722 -30.9694 3.84339 GPRESSAVG: 41889000 0.120262 8.51831 -36.3686 8.38935 -12.3487 -31.8615 -40.3746 -32.3462 3.95184 TIMING: 41889000 CPU: 8250.74, 0.00853494/step Wall: 8250.74, 0.00853494/step, 19.2297 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41889000 1849.6355 10421.5042 6957.8269 78.1602 -67932.3374 -707.9661 0.0000 0.0000 21839.2073 -27493.9694 308.6209 -49333.1766 -27322.1186 310.4585 106.9933 147.0092 309191.7933 -2.2993 -2.7589 PRESSURE: 41889500 -890.055 13.5651 -204.117 13.5651 -1018.4 -55.1965 -204.117 -55.1965 -774.373 GPRESSURE: 41889500 -931.143 -73.8879 -70.2754 -111.347 -887.234 -29.4071 -22.803 -121.578 -802.707 PRESSAVG: 41889500 -49.2782 21.1934 -50.012 21.1934 43.2912 59.1311 -50.012 59.1311 -10.8034 GPRESSAVG: 41889500 -49.3322 21.0549 -50.7495 21.6853 43.6784 58.3309 -47.9874 58.8989 -10.5626 TIMING: 41889500 CPU: 8254.99, 0.00850369/step Wall: 8254.99, 0.00850369/step, 19.1581 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41889500 1914.8572 10379.4249 6863.6511 79.1656 -68105.3463 -586.0964 0.0000 0.0000 21970.4286 -27483.9153 310.4752 -49454.3439 -27312.3564 309.7846 -894.2754 -873.6946 310988.2805 -5.5968 -5.4054 LDB: ============= START OF LOAD BALANCING ============== 8260.59 LDB: ============== END OF LOAD BALANCING =============== 8260.59 LDB: =============== DONE WITH MIGRATION ================ 8260.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8260.92 LDB: Largest compute 754 load 0.040557 is 13.7% of average load 0.296682 LDB: Average compute 0.010212 is 3.4% of average load 0.296682 LDB: TIME 8260.93 LOAD: AVG 0.296682 MAX 0.320419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8260.93 LOAD: AVG 0.296682 MAX 0.320419 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8260.93 LOAD: AVG 0.296682 MAX 0.312924 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8260.94 LDB: =============== DONE WITH MIGRATION ================ 8260.94 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41890000 WRITING COORDINATES TO RESTART FILE AT STEP 41890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41890000 -22.4637 -27.2046 -128.224 -27.2046 629.194 -118.529 -128.224 -118.529 -126.208 GPRESSURE: 41890000 105.248 -210.731 -99.6549 8.74481 517.367 -51.2484 -6.98445 84.1342 -106.225 PRESSAVG: 41890000 -11.2107 -51.9255 -3.72871 -51.9255 35.7439 9.62336 -3.72871 9.62336 -19.9778 GPRESSAVG: 41890000 -12.966 -53.8881 -4.23573 -50.0278 34.5217 8.58853 -4.26291 11.8462 -19.2842 TIMING: 41890000 CPU: 8259.22, 0.00845551/step Wall: 8259.22, 0.00845551/step, 19.0484 hours remaining, 3820.882812 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: 41890000 1889.4429 10310.7926 6837.5514 82.1528 -68173.1000 -392.4849 0.0000 0.0000 21763.3163 -27682.3288 307.5484 -49445.6452 -27518.0893 309.1160 160.1740 172.1301 309761.8183 1.5185 0.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41890000 PRESSURE: 41890500 -146.934 253.658 -476.544 253.658 110.833 -20.464 -476.544 -20.464 -515.11 GPRESSURE: 41890500 -48.2785 93.7132 -304.7 26.3383 -82.2848 54.5681 -306.804 56.2352 -379.377 PRESSAVG: 41890500 -13.0765 -16.0554 -32.2601 -16.0554 13.1731 44.6154 -32.2601 44.6154 -34.6531 GPRESSAVG: 41890500 -12.4158 -14.1453 -33.7268 -17.1809 10.9828 43.2872 -30.3433 45.0025 -36.1226 TIMING: 41890500 CPU: 8263.44, 0.00843594/step Wall: 8263.44, 0.00843594/step, 19.0031 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41890500 1839.0295 10346.6999 6906.9589 88.7690 -68046.2923 -514.2181 0.0000 0.0000 21936.0943 -27442.9589 309.9900 -49379.0532 -27270.3086 309.0925 -183.7369 -169.9800 311655.5635 -11.5188 -12.5185 PRESSURE: 41891000 521.242 -20.0832 16.7847 -20.0832 -79.6905 -134.873 16.7847 -134.873 333.374 GPRESSURE: 41891000 539.441 -37.7681 43.508 -109.808 46.527 -156.759 3.52798 -79.0594 241.319 PRESSAVG: 41891000 31.072 -66.4183 29.6336 -66.4183 19.8492 44.7058 29.6336 44.7058 7.60445 GPRESSAVG: 41891000 30.06 -66.9303 29.2824 -67.7239 21.3244 42.7518 30.1512 44.9315 7.31923 TIMING: 41891000 CPU: 8267.71, 0.00854625/step Wall: 8267.71, 0.00854624/step, 19.2504 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41891000 1860.4213 10343.6878 6846.9757 72.3669 -68129.7613 -405.9321 0.0000 0.0000 21813.9675 -27598.2741 308.2642 -49412.2416 -27425.2821 309.4868 258.3084 275.7623 310128.1585 19.5086 19.5679 PRESSURE: 41891500 98.1222 11.9394 72.996 11.9394 218.467 -178.795 72.996 -178.795 249.693 GPRESSURE: 41891500 152.535 -58.8199 28.7938 8.43148 230.056 -128.676 172.601 24.0025 227.499 PRESSAVG: 41891500 28.4764 1.49269 -13.8002 1.49269 22.2575 20.9321 -13.8002 20.9321 27.9963 GPRESSAVG: 41891500 29.0731 0.656495 -14.0216 1.39438 21.4276 21.7688 -13.252 20.8493 27.5149 TIMING: 41891500 CPU: 8271.98, 0.00853363/step Wall: 8271.98, 0.00853363/step, 19.2208 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41891500 1831.2238 10416.1456 6847.1359 74.7937 -68094.0334 -513.4414 0.0000 0.0000 21880.3881 -27557.7878 309.2028 -49438.1759 -27387.0288 309.4218 188.7606 203.3637 309859.6419 26.2434 26.0052 LDB: ============= START OF LOAD BALANCING ============== 8274.21 LDB: ============== END OF LOAD BALANCING =============== 8274.21 LDB: =============== DONE WITH MIGRATION ================ 8274.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8274.55 LDB: Largest compute 138 load 0.040260 is 13.5% of average load 0.297141 LDB: Average compute 0.010227 is 3.4% of average load 0.297141 LDB: TIME 8274.55 LOAD: AVG 0.297141 MAX 0.318207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8274.55 LOAD: AVG 0.297141 MAX 0.318207 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8274.55 LOAD: AVG 0.297141 MAX 0.31339 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8274.55 LDB: =============== DONE WITH MIGRATION ================ 8274.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41892000 138.807 -108.101 356.021 -108.101 93.0372 -368.303 356.021 -368.303 -380.859 GPRESSURE: 41892000 -8.26116 -70.8505 317.849 26.3513 98.037 -525.65 177.932 -242.459 -188 PRESSAVG: 41892000 10.0887 -53.9048 -19.23 -53.9048 60.6852 21.3386 -19.23 21.3386 -26.7896 GPRESSAVG: 41892000 9.0616 -57.0283 -18.2331 -51.8864 62.8084 22.3985 -17.8616 20.372 -27.9593 TIMING: 41892000 CPU: 8276.22, 0.00848899/step Wall: 8276.22, 0.00848899/step, 19.1191 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41892000 1902.1446 10326.2485 6809.4944 82.7848 -68008.3616 -579.6810 0.0000 0.0000 22079.9746 -27387.3958 312.0233 -49467.3705 -27219.5474 309.8623 -49.6714 -32.7413 310330.6094 14.6614 14.6369 PRESSURE: 41892500 -159.791 139.972 -182.997 139.972 385.871 344.361 -182.997 344.361 218.487 GPRESSURE: 41892500 -180.853 55.8805 -74.1769 230.013 337.732 230.937 -345.941 174.76 376.064 PRESSAVG: 41892500 -22.337 -36.5928 6.8919 -36.5928 77.2206 36.3617 6.8919 36.3617 4.52725 GPRESSAVG: 41892500 -21.6276 -35.6146 7.5017 -38.5779 77.9336 36.329 5.85072 35.1157 5.81519 TIMING: 41892500 CPU: 8280.46, 0.00848082/step Wall: 8280.46, 0.00848082/step, 19.0995 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41892500 1899.0505 10417.0268 6870.0673 92.1509 -68061.5364 -411.1739 0.0000 0.0000 21917.7215 -27276.6933 309.7304 -49194.4148 -27103.9387 310.8546 148.1890 177.6475 311401.1777 19.8036 20.7071 PRESSURE: 41893000 -220.773 134.112 -195.723 134.112 63.7757 422.631 -195.723 422.631 -80.8677 GPRESSURE: 41893000 -208.632 168.012 -151.98 95.8018 212.101 336.521 -150.348 190.505 -251.447 PRESSAVG: 41893000 -22.3379 -42.8973 56.2742 -42.8973 11.9752 15.3494 56.2742 15.3494 5.08205 GPRESSAVG: 41893000 -21.9956 -42.7226 58.1068 -41.5993 13.8402 17.6806 55.5578 14.7188 4.98642 TIMING: 41893000 CPU: 8284.69, 0.0084523/step Wall: 8284.69, 0.0084523/step, 19.0341 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41893000 1909.4705 10432.4546 6860.3514 79.5201 -67722.7605 -661.6924 0.0000 0.0000 21969.5180 -27133.1384 310.4624 -49102.6565 -26969.9007 310.4307 -79.2884 -82.6595 311336.0941 -1.7602 -1.0563 LDB: ============= START OF LOAD BALANCING ============== 8287.8 LDB: ============== END OF LOAD BALANCING =============== 8287.8 LDB: =============== DONE WITH MIGRATION ================ 8287.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8288.14 LDB: Largest compute 754 load 0.039936 is 13.5% of average load 0.296180 LDB: Average compute 0.010191 is 3.4% of average load 0.296180 LDB: TIME 8288.15 LOAD: AVG 0.29618 MAX 0.326395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8288.15 LOAD: AVG 0.29618 MAX 0.326395 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8288.15 LOAD: AVG 0.29618 MAX 0.312408 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8288.15 LDB: =============== DONE WITH MIGRATION ================ 8288.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41893500 245.136 -91.4887 -232.943 -91.4887 -20.3129 -77.0452 -232.943 -77.0452 -158.204 GPRESSURE: 41893500 396.339 41.5145 -63.8242 -61.1365 -98.1477 -56.8165 -283.688 -15.8996 -181.7 PRESSAVG: 41893500 -7.77602 -44.0165 -11.5134 -44.0165 -47.264 -6.25339 -11.5134 -6.25339 -25.1677 GPRESSAVG: 41893500 -3.85092 -44.6711 -9.13296 -42.3793 -49.2829 -7.00992 -12.9796 -6.30845 -24.72 TIMING: 41893500 CPU: 8288.95, 0.00851672/step Wall: 8288.95, 0.00851672/step, 19.178 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41893500 1820.2220 10343.4681 6852.3830 85.8231 -67691.5326 -594.3458 0.0000 0.0000 21845.9747 -27338.0076 308.7165 -49183.9822 -27152.7933 310.9976 22.2064 38.8304 312217.1439 -26.7359 -25.9513 PRESSURE: 41894000 -35.3149 49.7366 22.4206 49.7366 311.79 -160.623 22.4206 -160.623 143.083 GPRESSURE: 41894000 -26.4569 -147.505 104.76 -148.442 561.925 -48.1482 150.945 -268.268 -47.6796 PRESSAVG: 41894000 -29.7717 -26.9777 -10.7846 -26.9777 -22.4844 27.625 -10.7846 27.625 12.1539 GPRESSAVG: 41894000 -29.2156 -26.7136 -9.68284 -29.5353 -20.6723 26.9439 -10.946 26.3552 11.8413 TIMING: 41894000 CPU: 8293.19, 0.00848436/step Wall: 8293.19, 0.00848436/step, 19.104 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41894000 1921.8688 10274.5079 6884.6188 87.9854 -67823.2457 -562.8229 0.0000 0.0000 21852.1981 -27364.8896 308.8044 -49217.0877 -27212.0051 309.6693 139.8525 162.5961 312217.0339 -13.3674 -12.6822 PRESSURE: 41894500 614.827 394.927 151.118 394.927 613.682 220.822 151.118 220.822 981.104 GPRESSURE: 41894500 633.719 235.64 258.162 375.748 623.28 206.342 133.298 231.882 1017.6 PRESSAVG: 41894500 -95.3541 26.0953 -6.55381 26.0953 27.363 41.4172 -6.55381 41.4172 -17.8188 GPRESSAVG: 41894500 -95.3773 26.8035 -7.33066 26.5247 30.0286 40.4774 -6.8486 43.8527 -18.828 TIMING: 41894500 CPU: 8297.46, 0.00853057/step Wall: 8297.46, 0.00853057/step, 19.2068 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41894500 1856.1930 10317.8966 6874.2117 83.4675 -68192.3899 -461.6929 0.0000 0.0000 22104.1559 -27418.1581 312.3650 -49522.3139 -27245.9108 309.4064 736.5377 758.2000 308819.4322 -28.6033 -28.0589 LDB: ============= START OF LOAD BALANCING ============== 8301.38 LDB: ============== END OF LOAD BALANCING =============== 8301.38 LDB: =============== DONE WITH MIGRATION ================ 8301.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8301.72 LDB: Largest compute 143 load 0.039561 is 13.3% of average load 0.297588 LDB: Average compute 0.010217 is 3.4% of average load 0.297588 LDB: TIME 8301.72 LOAD: AVG 0.297588 MAX 0.320724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8301.72 LOAD: AVG 0.297588 MAX 0.320724 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8301.73 LOAD: AVG 0.297588 MAX 0.313788 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8301.73 LDB: =============== DONE WITH MIGRATION ================ 8301.73 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41895000 WRITING COORDINATES TO RESTART FILE AT STEP 41895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41895000 -134.368 111.624 52.1121 111.624 72.3384 80.9236 52.1121 80.9236 -76.6896 GPRESSURE: 41895000 97.5663 127.85 -2.22797 180.989 20.7862 52.3707 274.519 -151.382 -155.542 PRESSAVG: 41895000 -33.609 20.2843 8.34846 20.2843 26.9326 33.5179 8.34846 33.5179 -4.75819 GPRESSAVG: 41895000 -32.6139 20.3519 5.17339 19.0731 25.7901 34.624 9.70102 30.5321 -6.13915 TIMING: 41895000 CPU: 8301.7, 0.00849571/step Wall: 8301.7, 0.00849571/step, 19.1272 hours remaining, 3820.882812 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: 41895000 1832.8527 10441.7475 6896.9634 79.8724 -67449.2008 -773.9275 0.0000 0.0000 21850.1380 -27121.5542 308.7753 -48971.6922 -26953.4901 310.1784 -46.2396 -12.3965 311036.1084 -3.8115 -4.3210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41895000 PRESSURE: 41895500 217.684 -154.869 -287.044 -154.869 -391.264 -37.9138 -287.044 -37.9138 -229.585 GPRESSURE: 41895500 142.927 57.1047 -323.206 -181.994 -260.008 -44.0541 -246.741 43.6119 -237.984 PRESSAVG: 41895500 -0.0994632 30.0316 22.0569 30.0316 -8.81771 67.2676 22.0569 67.2676 -24.3657 GPRESSAVG: 41895500 -2.917 30.8735 22.2071 32.1714 -8.84787 66.0564 20.816 68.2331 -23.3466 TIMING: 41895500 CPU: 8305.94, 0.00847009/step Wall: 8305.94, 0.00847009/step, 19.0683 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41895500 1891.5010 10336.4429 6899.0978 83.0964 -67895.5784 -703.6197 0.0000 0.0000 21975.0202 -27414.0397 310.5401 -49389.0599 -27242.0286 309.9903 -134.3881 -118.3549 311223.8325 -11.0943 -11.7038 PRESSURE: 41896000 -487.31 218.883 -432.341 218.883 326.008 -322.858 -432.341 -322.858 -12.7756 GPRESSURE: 41896000 -430.213 143.184 -342.153 -167.348 171.678 -162.167 -343.126 -401.832 79.0984 PRESSAVG: 41896000 -18.4931 42.8202 12.8285 42.8202 37.4049 14.1102 12.8285 14.1102 -32.7284 GPRESSAVG: 41896000 -17.8724 41.5317 14.1636 44.1624 38.4645 15.4243 10.7386 13.6577 -34.4297 TIMING: 41896000 CPU: 8310.15, 0.0084315/step Wall: 8310.15, 0.0084315/step, 18.9802 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41896000 1876.7641 10386.9854 6815.7961 101.3334 -67999.9724 -549.5397 0.0000 0.0000 21835.7857 -27532.8474 308.5725 -49368.6331 -27369.2091 309.3132 -58.0257 -59.8123 312410.4923 -4.6055 -4.6125 LDB: ============= START OF LOAD BALANCING ============== 8314.95 LDB: ============== END OF LOAD BALANCING =============== 8314.95 LDB: =============== DONE WITH MIGRATION ================ 8314.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8315.31 LDB: Largest compute 1646 load 0.037051 is 12.1% of average load 0.305229 LDB: Average compute 0.010224 is 3.3% of average load 0.305229 LDB: TIME 8315.31 LOAD: AVG 0.305229 MAX 0.34238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8315.31 LOAD: AVG 0.305229 MAX 0.34238 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8315.32 LOAD: AVG 0.305229 MAX 0.321862 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8315.32 LDB: =============== DONE WITH MIGRATION ================ 8315.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41896500 121.538 29.2188 49.4672 29.2188 -231.322 -67.0571 49.4672 -67.0571 307.307 GPRESSURE: 41896500 93.3857 51.1533 170.636 239.554 -95.1816 -1.46773 23.0591 -29.1521 243.554 PRESSAVG: 41896500 50.3193 -3.98543 16.1581 -3.98543 -21.8721 -5.49136 16.1581 -5.49136 24.0448 GPRESSAVG: 41896500 50.6361 -2.97368 13.8179 -7.35878 -21.6824 -7.72944 18.3833 -4.93113 24.0013 TIMING: 41896500 CPU: 8314.45, 0.00859407/step Wall: 8314.45, 0.00859407/step, 19.345 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41896500 1845.2806 10372.2337 6859.6734 92.6716 -67904.8010 -611.9013 0.0000 0.0000 21910.4175 -27436.4255 309.6272 -49346.8430 -27266.0382 309.3848 65.8410 80.5860 311256.2752 17.4974 17.6517 PRESSURE: 41897000 -95.9742 -513.753 -430.319 -513.753 156.959 -73.8702 -430.319 -73.8702 -126.32 GPRESSURE: 41897000 -109.139 -422.794 -414.756 -412.251 240.144 -196.604 -381.423 169.121 -136.776 PRESSAVG: 41897000 -27.0836 43.8924 7.50041 43.8924 -0.661312 22.4751 7.50041 22.4751 10.047 GPRESSAVG: 41897000 -27.6281 43.0985 8.69067 48.5092 -0.1762 22.3636 6.28301 24.3762 13.1381 TIMING: 41897000 CPU: 8318.75, 0.00859971/step Wall: 8318.75, 0.00859971/step, 19.3565 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41897000 1815.8811 10250.2925 6857.7068 87.5430 -67672.8638 -706.5603 0.0000 0.0000 21917.9384 -27450.0623 309.7335 -49368.0007 -27271.4247 309.3141 -21.7783 -1.9234 310297.9931 -5.8993 -4.8887 PRESSURE: 41897500 407.222 -485.38 -413.675 -485.38 115.538 468.57 -413.675 468.57 391.126 GPRESSURE: 41897500 573.037 -199.642 -424.671 -364.46 9.54919 380.118 -242.333 449.189 374.711 PRESSAVG: 41897500 15.6674 -14.7918 2.16192 -14.7918 -25.2823 17.648 2.16192 17.648 -22.4515 GPRESSAVG: 41897500 17.5611 -14.6394 2.90621 -15.2272 -26.9099 18.3681 2.99616 16.6788 -23.463 TIMING: 41897500 CPU: 8323.02, 0.00853754/step Wall: 8323.02, 0.00853754/step, 19.2154 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41897500 1805.6178 10359.5287 6844.9711 81.6355 -67489.8072 -785.8079 0.0000 0.0000 21912.2274 -27271.6346 309.6527 -49183.8619 -27107.4898 309.4345 304.6289 319.0991 310923.7511 -10.6888 -10.9373 LDB: ============= START OF LOAD BALANCING ============== 8328.69 LDB: ============== END OF LOAD BALANCING =============== 8328.69 LDB: =============== DONE WITH MIGRATION ================ 8328.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8329.03 LDB: Largest compute 143 load 0.039687 is 13.4% of average load 0.295833 LDB: Average compute 0.010208 is 3.5% of average load 0.295833 LDB: TIME 8329.03 LOAD: AVG 0.295833 MAX 0.319345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8329.04 LOAD: AVG 0.295833 MAX 0.319345 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8329.04 LOAD: AVG 0.295833 MAX 0.311505 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8329.04 LDB: =============== DONE WITH MIGRATION ================ 8329.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41898000 567.257 0.0137725 -242.254 0.0137726 438.705 -264.968 -242.254 -264.968 -251.114 GPRESSURE: 41898000 495.087 -77.0906 -128.309 -168.076 329.366 -267.382 -260.409 -244.713 -129.612 PRESSAVG: 41898000 31.3647 -30.2557 -33.2388 -30.2557 -40.8449 -28.8791 -33.2388 -28.8791 21.3243 GPRESSAVG: 41898000 31.7566 -30.4194 -34.0496 -30.5265 -40.7192 -29.8727 -33.4129 -26.7171 21.4767 TIMING: 41898000 CPU: 8327.32, 0.00860167/step Wall: 8327.32, 0.00860167/step, 19.3585 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41898000 1887.1309 10318.6405 6908.2995 99.3208 -67898.6688 -480.4686 0.0000 0.0000 22083.2722 -27082.4736 312.0699 -49165.7458 -26915.7064 310.1494 251.6161 231.6138 310170.5179 3.9480 4.1714 PRESSURE: 41898500 367.934 -18.1806 91.4533 -18.1806 -67.7994 1.1911 91.4533 1.1911 156.875 GPRESSURE: 41898500 259.98 -237.992 121.08 52.1439 231.779 -15.0895 242.323 -25.5294 107.257 PRESSAVG: 41898500 52.9099 -14.6135 -72.0785 -14.6135 -15.096 76.8101 -72.0785 76.8101 -21.6894 GPRESSAVG: 41898500 52.7918 -14.1812 -70.5007 -12.5235 -14.9672 77.2791 -73.1855 76.9311 -21.0286 TIMING: 41898500 CPU: 8331.58, 0.00851518/step Wall: 8331.58, 0.00851518/step, 19.1627 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41898500 1885.8096 10379.5486 6832.1484 71.1036 -67748.4166 -615.3871 0.0000 0.0000 21818.6359 -27376.5577 308.3302 -49195.1935 -27216.0964 310.3118 152.3364 199.6719 311086.7132 5.3748 5.5987 PRESSURE: 41899000 376.412 -142.601 291.522 -142.601 36.9019 -314.398 291.522 -314.398 -202.983 GPRESSURE: 41899000 410.484 -262.074 175.673 -147.648 48.8089 -332.882 228.044 -167.08 -154.748 PRESSAVG: 41899000 37.4487 31.1806 0.699217 31.1806 -61.4451 47.2506 0.699217 47.2506 50.5114 GPRESSAVG: 41899000 36.8944 33.0073 2.35901 31.3845 -60.5849 49.7381 -0.105 46.3346 48.7958 TIMING: 41899000 CPU: 8335.85, 0.00853304/step Wall: 8335.85, 0.00853304/step, 19.2017 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41899000 1837.6304 10289.0279 6873.4533 73.0494 -67937.4947 -624.1511 0.0000 0.0000 22010.4380 -27478.0467 311.0406 -49488.4848 -27296.7541 309.0252 70.1100 101.5150 310388.6287 8.8383 8.3684 PRESSURE: 41899500 154.294 308.658 -14.1976 308.658 -771.475 -200.418 -14.1976 -200.418 -204.971 GPRESSURE: 41899500 16.6615 263.638 13.5633 -55.1846 -701 -313.766 -51.3742 -241.912 -107.358 PRESSAVG: 41899500 26.9451 9.43088 -56.7262 9.43088 52.1629 -36.4592 -56.7262 -36.4592 -27.1268 GPRESSAVG: 41899500 25.9519 7.88995 -56.98 8.4211 52.7968 -36.9901 -58.2829 -36.7604 -26.0872 TIMING: 41899500 CPU: 8340.16, 0.0086363/step Wall: 8340.16, 0.00863631/step, 19.4329 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41899500 1861.5907 10428.2890 6881.0344 93.7879 -67937.1699 -654.9594 0.0000 0.0000 21649.8938 -27677.5336 305.9456 -49327.4274 -27504.9451 308.9234 -274.0506 -263.8988 310373.7852 17.3271 17.5538 LDB: ============= START OF LOAD BALANCING ============== 8342.4 LDB: ============== END OF LOAD BALANCING =============== 8342.4 LDB: =============== DONE WITH MIGRATION ================ 8342.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8342.74 LDB: Largest compute 143 load 0.037992 is 12.8% of average load 0.297023 LDB: Average compute 0.010236 is 3.4% of average load 0.297023 LDB: TIME 8342.74 LOAD: AVG 0.297023 MAX 0.32528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8342.74 LOAD: AVG 0.297023 MAX 0.32528 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8342.75 LOAD: AVG 0.297023 MAX 0.313001 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8342.75 LDB: =============== DONE WITH MIGRATION ================ 8342.75 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41900000 WRITING COORDINATES TO RESTART FILE AT STEP 41900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41900000 -624.743 0.459443 82.5991 0.459443 146.186 538.043 82.5991 538.043 -215.011 GPRESSURE: 41900000 -650.12 -45.5641 -50.4201 153.097 183.82 422.508 192.786 238.698 -209.693 PRESSAVG: 41900000 -48.8625 -17.794 28.7848 -17.794 -3.96096 -10.5547 28.7848 -10.5547 -1.42551 GPRESSAVG: 41900000 -49.0191 -18.1612 28.1508 -17.3101 -2.99156 -10.1194 31.0108 -12.0918 -0.663443 TIMING: 41900000 CPU: 8344.46, 0.00860067/step Wall: 8344.46, 0.00860067/step, 19.3515 hours remaining, 3820.882812 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: 41900000 1902.8225 10264.2275 6909.4869 92.9293 -67886.0172 -582.9077 0.0000 0.0000 21771.8062 -27527.6525 307.6684 -49299.4586 -27355.4352 309.2473 -231.1891 -225.3309 310693.9121 -18.0830 -17.5580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41900000 PRESSURE: 41900500 -814.157 -127.913 20.1171 -127.913 -174.449 -87.9261 20.1171 -87.9261 215.967 GPRESSURE: 41900500 -785.491 -228.086 91.1441 -163.751 -90.7808 -147.445 106.107 -85.6852 189.865 PRESSAVG: 41900500 26.6331 -10.9988 89.7808 -10.9988 40.3673 28.1796 89.7808 28.1796 4.39236 GPRESSAVG: 41900500 25.9158 -13.5323 91.1895 -8.74667 40.2741 26.0381 89.2882 28.5343 4.42601 TIMING: 41900500 CPU: 8348.76, 0.00859684/step Wall: 8348.76, 0.00859684/step, 19.3417 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41900500 1808.8078 10318.0793 6887.5368 78.9156 -68063.3128 -461.3363 0.0000 0.0000 21989.4831 -27441.8266 310.7445 -49431.3097 -27263.8486 309.5841 -257.5466 -228.8020 310353.6494 23.7976 23.5386 PRESSURE: 41901000 3.6307 86.063 58.7756 86.063 -20.4 14.4189 58.7756 14.4189 209.378 GPRESSURE: 41901000 -72.2832 75.8526 57.9184 -67.0781 -61.5216 112.854 236.786 88.341 323.435 PRESSAVG: 41901000 31.5088 -1.98005 14.6616 -1.98005 -29.8168 -0.788768 14.6616 -0.788768 -15.8781 GPRESSAVG: 41901000 30.7226 -1.4662 11.8805 -4.03676 -28.3548 -0.125192 15.8132 -0.968964 -16.1092 TIMING: 41901000 CPU: 8353.04, 0.00855838/step Wall: 8353.04, 0.00855838/step, 19.254 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41901000 1882.1506 10272.2695 6851.6256 86.1399 -67924.7034 -458.4582 0.0000 0.0000 21932.2792 -27358.6968 309.9361 -49290.9760 -27182.1592 310.3633 64.2028 63.2099 310692.5317 -4.7287 -4.5805 LDB: ============= START OF LOAD BALANCING ============== 8356.15 LDB: ============== END OF LOAD BALANCING =============== 8356.15 LDB: =============== DONE WITH MIGRATION ================ 8356.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8356.5 LDB: Largest compute 754 load 0.038216 is 12.9% of average load 0.296818 LDB: Average compute 0.010231 is 3.4% of average load 0.296818 LDB: TIME 8356.5 LOAD: AVG 0.296818 MAX 0.324812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8356.5 LOAD: AVG 0.296818 MAX 0.324812 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8356.5 LOAD: AVG 0.296818 MAX 0.313087 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8356.51 LDB: =============== DONE WITH MIGRATION ================ 8356.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41901500 -111.465 -17.3676 499.975 -17.3676 -218.19 -74.5584 499.975 -74.5584 282.921 GPRESSURE: 41901500 -129.017 -149.401 494.962 -63.5168 -124.899 -110.066 257.336 -143.989 287.478 PRESSAVG: 41901500 15.9256 -20.887 66.4672 -20.887 -53.0159 -52.5249 66.4672 -52.5249 -3.44587 GPRESSAVG: 41901500 13.9366 -22.4235 66.5158 -20.0707 -49.8091 -51.6095 67.3481 -52.9944 -3.31782 TIMING: 41901500 CPU: 8357.34, 0.00859707/step Wall: 8357.34, 0.00859707/step, 19.3398 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41901500 1894.4256 10392.4905 6822.3933 82.8826 -67827.6944 -661.9403 0.0000 0.0000 21846.6200 -27450.8227 308.7256 -49297.4427 -27268.3288 310.2309 -15.5782 11.1872 311070.7393 -13.5121 -13.0635 PRESSURE: 41902000 -543.188 102.802 -452.39 102.802 -370.358 350.447 -452.39 350.447 150.521 GPRESSURE: 41902000 -524.333 36.6894 -237.247 -55.4456 -349.956 351.004 -332.126 244.002 170.094 PRESSAVG: 41902000 34.1624 -7.99081 -36.4055 -7.99081 35.0763 25.6121 -36.4055 25.6121 40.2744 GPRESSAVG: 41902000 35.2439 -9.17565 -36.4605 -9.74215 34.7808 26.389 -37.6165 26.0114 39.8628 TIMING: 41902000 CPU: 8361.56, 0.00843624/step Wall: 8361.56, 0.00843624/step, 18.9769 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41902000 1860.7935 10384.1957 6868.2748 88.1534 -67614.7353 -735.7346 0.0000 0.0000 22009.4742 -27139.5782 311.0270 -49149.0524 -26971.7433 310.0098 -254.3416 -234.7318 311923.5543 36.5044 36.6291 PRESSURE: 41902500 922.985 -117.469 -501.579 -117.469 386.819 -150.034 -501.579 -150.034 -106.381 GPRESSURE: 41902500 790.434 -14.604 -363.523 -199.172 420.433 -79.0512 -459.678 -120.48 49.4191 PRESSAVG: 41902500 44.2536 66.1093 -33.6163 66.1093 -12.5955 1.23269 -33.6163 1.23269 -15.5084 GPRESSAVG: 41902500 45.381 66.374 -31.9049 67.0657 -12.3313 1.36528 -34.6354 1.85595 -16.2292 TIMING: 41902500 CPU: 8365.81, 0.00850868/step Wall: 8365.81, 0.00850868/step, 19.1386 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41902500 1850.3815 10506.3348 6862.4368 89.9276 -68062.2059 -507.8171 0.0000 0.0000 21946.8432 -27314.0990 310.1419 -49260.9423 -27144.7543 310.9407 401.1412 420.0952 310536.4907 5.3832 5.6068 LDB: ============= START OF LOAD BALANCING ============== 8369.75 LDB: ============== END OF LOAD BALANCING =============== 8369.75 LDB: =============== DONE WITH MIGRATION ================ 8369.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8370.09 LDB: Largest compute 128 load 0.039025 is 13.1% of average load 0.297297 LDB: Average compute 0.010231 is 3.4% of average load 0.297297 LDB: TIME 8370.09 LOAD: AVG 0.297297 MAX 0.329581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8370.1 LOAD: AVG 0.297297 MAX 0.329581 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8370.1 LOAD: AVG 0.297297 MAX 0.313221 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8370.1 LDB: =============== DONE WITH MIGRATION ================ 8370.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41903000 -174.711 101.003 231.546 101.003 327.355 521.09 231.546 521.09 118.216 GPRESSURE: 41903000 -81.0608 16.2836 285.969 64.7215 360.568 442.316 209.531 405.449 48.3928 PRESSAVG: 41903000 12.9642 42.1353 11.3927 42.1353 -5.08889 -13.0286 11.3927 -13.0286 -32.1056 GPRESSAVG: 41903000 12.1855 41.5614 10.4252 43.4202 -4.22704 -13.233 12.2362 -14.8141 -29.3742 TIMING: 41903000 CPU: 8370.08, 0.00853247/step Wall: 8370.08, 0.00853247/step, 19.1909 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41903000 1881.7775 10472.2207 6864.7488 90.4196 -67814.0126 -647.3599 0.0000 0.0000 21956.1734 -27196.0326 310.2738 -49152.2060 -27022.4911 310.9060 90.2868 109.3001 310031.2894 -8.0768 -7.1386 PRESSURE: 41903500 324.548 -258.556 146.066 -258.556 153.93 -573.373 146.066 -573.373 19.4223 GPRESSURE: 41903500 227.801 12.4021 199.03 -246.838 405.215 -442.169 218 -476.085 -37.2597 PRESSAVG: 41903500 -48.7492 53.4498 26.1036 53.4498 28.1075 32.9475 26.1036 32.9475 7.12481 GPRESSAVG: 41903500 -48.8019 54.76 25.4705 53.9745 30.4001 33.5279 24.9899 31.6728 5.67309 TIMING: 41903500 CPU: 8374.33, 0.00849354/step Wall: 8374.33, 0.00849354/step, 19.1022 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41903500 1871.0069 10340.1212 6821.1804 86.5700 -67623.8964 -694.2489 0.0000 0.0000 22171.4278 -27027.8389 313.3156 -49199.2667 -26851.1115 310.8493 165.9668 198.5856 311248.2679 -4.5056 -4.2429 PRESSURE: 41904000 546.535 -156.088 38.685 -156.088 459.188 222.321 38.685 222.321 386.905 GPRESSURE: 41904000 493.771 -53.1107 82.9491 -253.934 459.576 212.909 -97.3031 168.703 524.771 PRESSAVG: 41904000 8.83467 -18.5013 41.0903 -18.5013 48.1313 -31.8762 41.0903 -31.8762 13.8281 GPRESSAVG: 41904000 11.6556 -17.8543 42.0116 -19.0687 48.6545 -31.1365 41.7564 -29.9999 13.7118 TIMING: 41904000 CPU: 8378.6, 0.00855105/step Wall: 8378.6, 0.00855105/step, 19.2304 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41904000 1862.3147 10283.1789 6885.8734 79.4340 -68005.7544 -346.4162 0.0000 0.0000 21910.3893 -27330.9804 309.6268 -49241.3697 -27158.3373 310.5815 464.2094 492.7059 311039.2811 23.5980 24.6740 LDB: ============= START OF LOAD BALANCING ============== 8383.39 LDB: ============== END OF LOAD BALANCING =============== 8383.39 LDB: =============== DONE WITH MIGRATION ================ 8383.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8383.73 LDB: Largest compute 131 load 0.037659 is 12.7% of average load 0.295690 LDB: Average compute 0.010165 is 3.4% of average load 0.295690 LDB: TIME 8383.74 LOAD: AVG 0.29569 MAX 0.324539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8383.74 LOAD: AVG 0.29569 MAX 0.324539 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8383.74 LOAD: AVG 0.29569 MAX 0.311518 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8383.74 LDB: =============== DONE WITH MIGRATION ================ 8383.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 41904500 -427.534 -157.48 399.628 -157.48 -283.009 80.1067 399.628 80.1067 226.762 GPRESSURE: 41904500 -307.531 -130.458 310.113 -163.928 -264.898 256.555 293.215 70.3173 106.869 PRESSAVG: 41904500 -15.7471 -34.2494 57.4601 -34.2494 29.5158 -19.9917 57.4601 -19.9917 14.7389 GPRESSAVG: 41904500 -15.4923 -33.0654 58.2317 -36.1788 31.7156 -19.6709 58.2942 -19.7413 15.9007 TIMING: 41904500 CPU: 8382.88, 0.0085605/step Wall: 8382.88, 0.0085605/step, 19.2504 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41904500 1869.2464 10167.8791 6829.1885 83.9879 -67611.6368 -681.1205 0.0000 0.0000 21986.1178 -27356.3377 310.6969 -49342.4555 -27186.1755 309.5507 -161.2603 -155.1865 311261.9233 9.5025 10.7080 WRITING COORDINATES TO DCD FILE AT STEP 41905000 WRITING COORDINATES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41905000 464.335 -85.1224 -199.133 -85.1224 73.5703 -190.433 -199.133 -190.433 34.2269 GPRESSURE: 41905000 351.504 -122.156 -261.006 7.87945 133.989 -389.878 -231.193 -137.814 134.544 PRESSAVG: 41905000 -0.00700602 13.5971 43.7469 13.5971 -21.1406 22.2905 43.7469 22.2905 -17.8907 GPRESSAVG: 41905000 -0.695801 13.2858 42.6921 13.6233 -18.9009 22.0743 43.8351 22.3585 -18.3986 TIMING: 41905000 CPU: 8387.11, 0.00845537/step Wall: 8387.11, 0.00845537/step, 19.0128 hours remaining, 3820.882812 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: 41905000 1817.5650 10423.5429 6889.7958 87.4026 -67564.8211 -626.3405 0.0000 0.0000 21834.1543 -27138.7009 308.5495 -48972.8553 -26971.8608 310.7876 190.7106 206.6791 311817.3850 -13.0128 -12.6651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41905000 PRESSURE: 41905500 524.511 -290.931 -15.3736 -290.931 -82.7399 -395.884 -15.3736 -395.884 139.809 GPRESSURE: 41905500 478.395 -220.205 130.631 -331.164 -31.3959 -326.389 -105.66 -575.268 194.993 PRESSAVG: 41905500 -10.5883 -58.6394 34.0505 -58.6394 -2.3809 19.1922 34.0505 19.1922 11.1943 GPRESSAVG: 41905500 -10.341 -56.0676 33.2964 -60.8706 -3.79592 20.3371 32.3597 18.8755 11.3293 TIMING: 41905500 CPU: 8391.36, 0.00850189/step Wall: 8391.36, 0.00850189/step, 19.1163 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41905500 1829.7077 10302.2064 6922.1670 97.9611 -67874.3358 -546.1386 0.0000 0.0000 22042.6931 -27225.7391 311.4964 -49268.4321 -27058.1578 310.2909 193.8600 213.9972 311164.9541 -0.5916 -0.9359 LDB: ============= START OF LOAD BALANCING ============== 8397.01 LDB: ============== END OF LOAD BALANCING =============== 8397.01 LDB: =============== DONE WITH MIGRATION ================ 8397.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8397.35 LDB: Largest compute 130 load 0.039029 is 13.1% of average load 0.297726 LDB: Average compute 0.010240 is 3.4% of average load 0.297726 LDB: TIME 8397.36 LOAD: AVG 0.297726 MAX 0.329568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8397.36 LOAD: AVG 0.297726 MAX 0.329568 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8397.36 LOAD: AVG 0.297726 MAX 0.313954 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8397.36 LDB: =============== DONE WITH MIGRATION ================ 8397.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 41906000 113.822 291.052 85.7548 291.052 476.645 291.635 85.7548 291.635 248.833 GPRESSURE: 41906000 183.757 210.229 -156.914 281.23 483.477 290.862 211.07 157.887 211.279 PRESSAVG: 41906000 35.8377 -3.04495 -14.9474 -3.04495 -35.555 36.8887 -14.9474 36.8887 41.4571 GPRESSAVG: 41906000 34.373 -3.71126 -16.2649 -5.58896 -33.6992 35.5531 -14.2639 34.8423 41.3109 TIMING: 41906000 CPU: 8395.64, 0.00855685/step Wall: 8395.64, 0.00855685/step, 19.2387 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41906000 1837.5683 10345.1945 6823.1875 95.0023 -67797.0937 -517.9749 0.0000 0.0000 21994.3365 -27219.7794 310.8131 -49214.1160 -27049.5075 310.3438 279.7667 292.8380 309889.1905 13.9133 13.9949 PRESSURE: 41906500 166.508 84.7549 -42.7374 84.7549 -259.535 -27.4012 -42.7374 -27.4012 134.634 GPRESSURE: 41906500 14.5899 5.30347 -1.40398 87.0357 -201.815 -49.6063 122.396 -260.811 218.486 PRESSAVG: 41906500 -44.8161 38.5046 13.1902 38.5046 4.64027 -11.7292 13.1902 -11.7292 -0.752947 GPRESSAVG: 41906500 -46.2238 38.7574 14.4915 39.199 5.21796 -11.6521 13.5556 -11.5535 -0.371186 TIMING: 41906500 CPU: 8399.9, 0.00852299/step Wall: 8399.9, 0.00852299/step, 19.1613 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41906500 1854.8058 10322.3033 6877.8826 82.0203 -68013.5849 -535.6321 0.0000 0.0000 21968.0724 -27444.1326 310.4419 -49412.2049 -27267.9182 310.3135 13.8689 10.4202 310329.3076 -13.6429 -13.7923 PRESSURE: 41907000 21.3388 -423.375 -244.106 -423.375 -135.057 -319.621 -244.106 -319.621 -178.373 GPRESSURE: 41907000 -83.5387 -147.205 -190.984 -294.374 47.2109 -372.547 -108.445 -230.658 -179.228 PRESSAVG: 41907000 7.80634 -55.1968 -26.7745 -55.1968 -58.9345 -55.344 -26.7745 -55.344 11.0139 GPRESSAVG: 41907000 8.29524 -56.2848 -25.8944 -53.7092 -58.5588 -55.5503 -27.2469 -55.5852 12.154 TIMING: 41907000 CPU: 8404.19, 0.00857289/step Wall: 8404.19, 0.00857289/step, 19.2723 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41907000 1819.4475 10312.5261 6899.8646 83.9289 -67656.0051 -710.2900 0.0000 0.0000 21764.3136 -27486.2142 307.5625 -49250.5278 -27320.5711 309.2256 -97.3636 -71.8518 310987.3785 -13.3714 -12.7032 PRESSURE: 41907500 102.465 -166.237 498.92 -166.237 -556.887 -8.34081 498.92 -8.34081 426.599 GPRESSURE: 41907500 18.7264 -167.557 535.286 -115.215 -416.101 46.9001 227.866 38.4701 403.452 PRESSAVG: 41907500 38.7432 -7.64315 49.9737 -7.64315 -13.8652 5.09847 49.9737 5.09847 25.7988 GPRESSAVG: 41907500 41.0834 -9.32509 49.4578 -7.04452 -13.073 6.40491 49.3279 4.5691 24.5236 TIMING: 41907500 CPU: 8408.44, 0.00849994/step Wall: 8408.44, 0.00849994/step, 19.1072 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41907500 1837.7986 10289.3570 6835.4939 88.6916 -67573.9795 -860.7456 0.0000 0.0000 21975.0411 -27408.3429 310.5404 -49383.3840 -27233.5900 309.2737 -9.2741 2.0256 309980.4933 16.8923 17.5113 LDB: ============= START OF LOAD BALANCING ============== 8410.67 LDB: ============== END OF LOAD BALANCING =============== 8410.67 LDB: =============== DONE WITH MIGRATION ================ 8410.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8411.01 LDB: Largest compute 754 load 0.040825 is 13.7% of average load 0.298178 LDB: Average compute 0.010231 is 3.4% of average load 0.298178 LDB: TIME 8411.01 LOAD: AVG 0.298178 MAX 0.32266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8411.01 LOAD: AVG 0.298178 MAX 0.32266 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8411.02 LOAD: AVG 0.298178 MAX 0.314429 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8411.02 LDB: =============== DONE WITH MIGRATION ================ 8411.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41908000 1229.62 -95.0125 -51.1872 -95.0125 354.888 115.144 -51.1872 115.144 -100.295 GPRESSURE: 41908000 1268.04 -68.5436 -89.0413 -135.737 416.389 112.63 165.109 132.122 -108.188 PRESSAVG: 41908000 10.9845 14.9959 43.4705 14.9959 40.7803 10.9992 43.4705 10.9992 9.73982 GPRESSAVG: 41908000 10.0715 14.8813 44.326 16.9559 41.1192 10.1482 44.3254 11.6719 9.01306 TIMING: 41908000 CPU: 8412.68, 0.00849616/step Wall: 8412.68, 0.00849616/step, 19.0975 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41908000 1858.7960 10354.5857 6817.4991 79.5401 -67846.7437 -659.5211 0.0000 0.0000 22052.3632 -27343.4807 311.6331 -49395.8439 -27168.4882 308.8693 494.7367 525.4137 309583.0810 20.5015 20.0679 PRESSURE: 41908500 1174.27 -68.8747 1.51378 -68.8747 468.634 295.936 1.51378 295.936 -37.9743 GPRESSURE: 41908500 1130.05 51.857 10.6121 -98.9766 532.311 285.153 26.2729 181.675 -55.7156 PRESSAVG: 41908500 38.4308 37.168 -24.8102 37.168 -2.063 -12.861 -24.8102 -12.861 -10.4301 GPRESSAVG: 41908500 37.233 34.8971 -26.4583 34.8089 -2.44507 -11.5718 -25.6119 -14.0398 -12.6403 TIMING: 41908500 CPU: 8416.93, 0.00848365/step Wall: 8416.93, 0.00848365/step, 19.0682 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41908500 1868.2580 10256.6411 6853.3911 82.7601 -68146.0184 -288.4896 0.0000 0.0000 22081.2399 -27292.2179 312.0412 -49373.4578 -27113.1478 310.3570 534.9748 535.5498 310296.1100 8.6459 7.3826 PRESSURE: 41909000 226.316 -373.329 96.1879 -373.329 773.734 172.661 96.1879 172.661 871.792 GPRESSURE: 41909000 268.066 -481.76 24.4891 -133.219 927.922 113.421 -118.653 -110.857 642.005 PRESSAVG: 41909000 -23.1835 -30.2581 -8.34726 -30.2581 27.0286 55.4668 -8.34726 55.4668 -6.34648 GPRESSAVG: 41909000 -22.0496 -28.6619 -8.06657 -28.918 27.141 54.413 -10.1244 56.3523 -6.16367 TIMING: 41909000 CPU: 8421.17, 0.00849704/step Wall: 8421.17, 0.00849704/step, 19.0971 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41909000 1857.4493 10306.7215 6854.1169 91.8688 -67775.7369 -666.1552 0.0000 0.0000 21785.5336 -27546.2021 307.8624 -49331.7357 -27369.7872 310.1870 623.9474 612.6645 309907.8781 -0.8338 -0.3574 LDB: ============= START OF LOAD BALANCING ============== 8424.28 LDB: ============== END OF LOAD BALANCING =============== 8424.28 LDB: =============== DONE WITH MIGRATION ================ 8424.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8424.62 LDB: Largest compute 952 load 0.039771 is 13.4% of average load 0.296328 LDB: Average compute 0.010191 is 3.4% of average load 0.296328 LDB: TIME 8424.62 LOAD: AVG 0.296328 MAX 0.326457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8424.62 LOAD: AVG 0.296328 MAX 0.326457 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8424.62 LOAD: AVG 0.296328 MAX 0.31239 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8424.63 LDB: =============== DONE WITH MIGRATION ================ 8424.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41909500 349.561 -23.569 -81.9384 -23.569 248.026 -48.0491 -81.9384 -48.0491 -386.107 GPRESSURE: 41909500 373.107 147.611 -154.241 120.56 202.191 -19.1125 121.712 -11.3138 -243.322 PRESSAVG: 41909500 -4.71935 -46.857 -26.3875 -46.857 34.6453 49.3037 -26.3875 49.3037 31.4279 GPRESSAVG: 41909500 -3.77712 -48.0723 -28.1296 -47.0649 35.2317 48.1816 -24.6161 51.5754 32.5493 TIMING: 41909500 CPU: 8425.47, 0.00859209/step Wall: 8425.47, 0.00859209/step, 19.3095 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41909500 1871.3514 10225.4166 6867.0627 70.3840 -68027.1833 -541.9522 0.0000 0.0000 21957.4288 -27577.4920 310.2915 -49534.9209 -27407.9688 308.8547 70.4935 110.6586 310747.0870 20.4513 21.3346 WRITING COORDINATES TO DCD FILE AT STEP 41910000 WRITING COORDINATES TO RESTART FILE AT STEP 41910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41910000 -213.387 -338.215 325.836 -338.215 19.7935 256.696 325.836 256.696 -220.564 GPRESSURE: 41910000 -225.514 -177.565 362.621 -238.526 -78.2355 194.688 293.682 111.942 0.783861 PRESSAVG: 41910000 46.6113 11.9536 1.09064 11.9536 45.5071 4.25508 1.09064 4.25508 -5.43963 GPRESSAVG: 41910000 44.574 9.02085 4.09614 10.0789 45.7159 4.6655 0.3034 3.73741 -5.15496 TIMING: 41910000 CPU: 8429.79, 0.00864055/step Wall: 8429.79, 0.00864056/step, 19.4172 hours remaining, 3820.882812 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: 41910000 1835.0821 10261.7144 6949.0370 78.5129 -67668.4533 -850.9270 0.0000 0.0000 21793.5183 -27601.5155 307.9752 -49395.0338 -27433.3897 308.2470 -138.0525 -100.9887 309690.8913 28.8929 28.3783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41910000 PRESSURE: 41910500 11.2846 53.3133 -297.296 53.3133 41.3772 107.407 -297.296 107.407 -396.238 GPRESSURE: 41910500 27.4559 -62.8412 -413.411 86.8386 3.00696 170.72 -49.6644 230.522 -265.589 PRESSAVG: 41910500 69.956 -11.4735 8.79676 -11.4735 -58.654 25.8925 8.79676 25.8925 12.3935 GPRESSAVG: 41910500 69.0922 -13.4221 9.22319 -11.1705 -59.5851 24.8865 9.82377 24.5293 14.0013 TIMING: 41910500 CPU: 8434.07, 0.00855994/step Wall: 8434.07, 0.00855994/step, 19.2349 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41910500 1882.0465 10376.2252 6832.1579 76.7581 -67850.2292 -688.6908 0.0000 0.0000 21929.6725 -27442.0598 309.8993 -49371.7323 -27268.8232 308.8544 -114.5253 -78.3755 310152.1679 7.8985 7.8361 LDB: ============= START OF LOAD BALANCING ============== 8437.99 LDB: ============== END OF LOAD BALANCING =============== 8437.99 LDB: =============== DONE WITH MIGRATION ================ 8437.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8438.33 LDB: Largest compute 952 load 0.039798 is 13.4% of average load 0.296826 LDB: Average compute 0.010223 is 3.4% of average load 0.296826 LDB: TIME 8438.33 LOAD: AVG 0.296826 MAX 0.329143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8438.34 LOAD: AVG 0.296826 MAX 0.329143 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8438.34 LOAD: AVG 0.296826 MAX 0.312938 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8438.34 LDB: =============== DONE WITH MIGRATION ================ 8438.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41911000 285.778 103.199 -77.5093 103.199 -116.663 -125.261 -77.5093 -125.261 428.498 GPRESSURE: 41911000 299.804 357.126 -42.2377 120.691 -89.3179 -225.589 -20.2256 56.7432 486.38 PRESSAVG: 41911000 -6.42571 -46.9684 -27.4885 -46.9684 -50.0643 4.57425 -27.4885 4.57425 -17.9407 GPRESSAVG: 41911000 -4.53825 -47.4977 -26.5546 -47.3588 -51.2306 4.37755 -27.8208 7.16196 -16.7269 TIMING: 41911000 CPU: 8438.32, 0.0084979/step Wall: 8438.32, 0.0084979/step, 19.0943 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41911000 1879.0834 10473.8628 6886.4390 95.8101 -68017.1635 -535.8454 0.0000 0.0000 21842.7982 -27375.0154 308.6716 -49217.8136 -27201.4244 309.7753 199.2045 232.2885 310309.9714 -24.8103 -24.1653 PRESSURE: 41911500 -67.8124 -59.6675 -55.5321 -59.6675 461.3 -132.871 -55.5321 -132.871 791.699 GPRESSURE: 41911500 71.7715 -144.515 -159.549 7.13474 404.336 -63.7954 -41.3843 -198.938 658.584 PRESSAVG: 41911500 11.1955 -56.34 14.0086 -56.34 -7.83874 -24.0449 14.0086 -24.0449 3.95451 GPRESSAVG: 41911500 11.0575 -56.4164 13.3694 -56.681 -7.0739 -20.4605 13.3769 -25.2537 3.79122 TIMING: 41911500 CPU: 8442.57, 0.00850565/step Wall: 8442.57, 0.00850565/step, 19.1105 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41911500 1870.7833 10408.4618 6833.6017 81.6245 -67899.8149 -625.3742 0.0000 0.0000 21824.9793 -27505.7384 308.4198 -49330.7176 -27341.1049 309.9988 395.0620 378.2305 308826.6598 2.4371 2.5916 PRESSURE: 41912000 237.855 -20.9435 33.528 -20.9435 114.793 -313.426 33.528 -313.426 -115.702 GPRESSURE: 41912000 236.242 69.3503 -49.0602 -24.0087 159.661 -212.24 258.964 -142.956 -49.6455 PRESSAVG: 41912000 -35.2902 -47.0568 -50.283 -47.0568 39.7644 -52.7112 -50.283 -52.7112 16.2822 GPRESSAVG: 41912000 -36.1602 -47.3498 -50.1407 -45.8875 40.3288 -53.5887 -48.6985 -49.8862 16.3361 TIMING: 41912000 CPU: 8446.85, 0.00855892/step Wall: 8446.85, 0.00855892/step, 19.229 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41912000 1917.6589 10516.5525 6867.9424 75.0956 -67783.0608 -593.4439 0.0000 0.0000 21898.2980 -27100.9572 309.4559 -48999.2552 -26932.2170 310.3006 78.9821 115.4191 309602.3443 6.9188 6.8349 LDB: ============= START OF LOAD BALANCING ============== 8451.62 LDB: ============== END OF LOAD BALANCING =============== 8451.62 LDB: =============== DONE WITH MIGRATION ================ 8451.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8451.96 LDB: Largest compute 952 load 0.041665 is 14.1% of average load 0.296162 LDB: Average compute 0.010170 is 3.4% of average load 0.296162 LDB: TIME 8451.97 LOAD: AVG 0.296162 MAX 0.325637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8451.97 LOAD: AVG 0.296162 MAX 0.325637 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8451.97 LOAD: AVG 0.296162 MAX 0.312237 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8451.97 LDB: =============== DONE WITH MIGRATION ================ 8451.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41912500 55.2359 36.9705 81.0011 36.9705 -314.285 -355.788 81.0011 -355.788 307.696 GPRESSURE: 41912500 69.3115 150.197 177.299 1.16839 -236.913 -343.744 16.5935 -34.0408 277.737 PRESSAVG: 41912500 39.2942 -28.8068 -0.176407 -28.8068 -8.69196 4.58808 -0.176407 4.58808 -17.3005 GPRESSAVG: 41912500 38.929 -28.5739 -0.547929 -28.2694 -9.78806 3.63519 -1.71117 8.23343 -15.6116 TIMING: 41912500 CPU: 8451.12, 0.00853706/step Wall: 8451.12, 0.00853706/step, 19.1787 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41912500 1912.8577 10358.2922 6863.1005 78.9972 -67608.1448 -682.5010 0.0000 0.0000 22037.5859 -27039.8123 311.4243 -49077.3981 -26871.2375 311.0298 16.2157 36.7119 311771.1547 4.4339 4.5098 PRESSURE: 41913000 -279.502 197.819 -8.7733 197.819 0.89811 272.248 -8.7733 272.248 391.959 GPRESSURE: 41913000 -209.234 378.292 -73.2161 381.228 122.867 234.921 -247.928 379.42 282.901 PRESSAVG: 41913000 -95.1019 -10.1008 -25.497 -10.1008 59.9705 6.62513 -25.497 6.62513 19.2879 GPRESSAVG: 41913000 -94.8513 -8.1839 -27.3418 -10.0702 60.1282 6.72881 -26.6849 2.6617 21.1257 TIMING: 41913000 CPU: 8455.41, 0.00857066/step Wall: 8455.41, 0.00857066/step, 19.253 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41913000 1881.2349 10409.8659 6825.0582 77.8525 -67679.7921 -563.8633 0.0000 0.0000 21945.0200 -27104.6239 310.1162 -49049.6439 -26929.3976 311.8867 37.7850 65.5114 312599.7936 -5.2811 -4.5325 PRESSURE: 41913500 593.967 -417.243 -339.347 -417.243 46.4969 -559.079 -339.347 -559.079 127.713 GPRESSURE: 41913500 558.591 -266.765 -259.499 -341.649 48.9516 -492.781 -177.483 -146.506 261.416 PRESSAVG: 41913500 2.56841 12.2929 -101.881 12.2929 74.196 8.98105 -101.881 8.98105 10.4371 GPRESSAVG: 41913500 1.68637 13.2665 -101.253 10.8265 72.6268 9.03624 -98.5517 8.29262 9.50053 TIMING: 41913500 CPU: 8459.67, 0.00853479/step Wall: 8459.67, 0.00853479/step, 19.1713 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41913500 1931.3715 10441.9029 6844.5618 83.2048 -67763.6370 -394.6558 0.0000 0.0000 21923.6135 -26933.6384 309.8137 -48857.2519 -26768.2310 310.9697 256.0591 289.6528 313001.2504 29.0672 27.9379 LDB: ============= START OF LOAD BALANCING ============== 8465.32 LDB: ============== END OF LOAD BALANCING =============== 8465.32 LDB: =============== DONE WITH MIGRATION ================ 8465.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8465.66 LDB: Largest compute 952 load 0.043355 is 14.7% of average load 0.295041 LDB: Average compute 0.010147 is 3.4% of average load 0.295041 LDB: TIME 8465.66 LOAD: AVG 0.295041 MAX 0.325165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8465.66 LOAD: AVG 0.295041 MAX 0.325165 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8465.67 LOAD: AVG 0.295041 MAX 0.310529 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8465.67 LDB: =============== DONE WITH MIGRATION ================ 8465.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41914000 -458.205 -69.3726 270.815 -69.3726 -23.437 -48.8952 270.815 -48.8952 -488.533 GPRESSURE: 41914000 -282.175 -55.3843 315.201 -128.693 -63.0985 172.624 423.185 -92.6271 -492.525 PRESSAVG: 41914000 -23.9425 15.5975 21.8888 15.5975 -2.12693 0.181573 21.8888 0.181573 5.5638 GPRESSAVG: 41914000 -22.676 15.4061 21.8437 18.9787 -1.7795 -0.495563 20.3459 1.80515 4.6405 TIMING: 41914000 CPU: 8463.94, 0.00854324/step Wall: 8463.94, 0.00854324/step, 19.1891 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41914000 1835.7679 10392.2497 6874.3085 91.5663 -67912.6244 -601.8727 0.0000 0.0000 22120.6726 -27199.9323 312.5984 -49320.6049 -27029.6689 311.5506 -323.3914 -279.2660 311905.6615 -6.8352 -6.6050 PRESSURE: 41914500 -325.45 303.247 -16.3291 303.247 805.839 -279.108 -16.3291 -279.108 -110.483 GPRESSURE: 41914500 -282.759 244.697 -44.3539 82.0267 755.592 -181.363 64.0632 -217.097 -86.7791 PRESSAVG: 41914500 -28.3541 -12.9603 11.3097 -12.9603 3.86257 65.5535 11.3097 65.5535 -0.570479 GPRESSAVG: 41914500 -29.0018 -11.4667 8.57165 -11.6582 4.48484 67.6509 11.9304 65.4439 -1.4846 TIMING: 41914500 CPU: 8468.24, 0.00858733/step Wall: 8468.24, 0.00858733/step, 19.2869 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41914500 1920.7059 10423.6746 6849.0999 77.3972 -67823.2958 -619.7833 0.0000 0.0000 22161.3232 -27010.8783 313.1728 -49172.2015 -26834.1019 312.1397 123.3019 128.6846 310768.7936 -8.3540 -8.6672 WRITING COORDINATES TO DCD FILE AT STEP 41915000 WRITING COORDINATES TO RESTART FILE AT STEP 41915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41915000 -349.047 -7.2964 549.284 -7.2964 -165.161 199.82 549.284 199.82 266.621 GPRESSURE: 41915000 -226.287 256.998 490.517 -9.70344 -134.244 88.352 335.857 276.188 244.298 PRESSAVG: 41915000 -39.7037 24.9895 -98.6332 24.9895 46.974 68.5929 -98.6332 68.5929 5.847 GPRESSAVG: 41915000 -38.8621 26.6266 -98.2479 25.391 47.6994 69.1581 -99.7631 70.4153 7.65744 TIMING: 41915000 CPU: 8472.53, 0.00857728/step Wall: 8472.53, 0.00857728/step, 19.2631 hours remaining, 3820.882812 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: 41915000 1843.2608 10396.3410 6900.6968 96.3384 -67544.0447 -742.4366 0.0000 0.0000 21915.2965 -27134.5479 309.6961 -49049.8443 -26973.1198 311.3069 -82.5291 -38.7442 310885.6550 4.3724 5.4983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41915000 PRESSURE: 41915500 125.426 125.46 -216.111 125.46 -329.057 31.4521 -216.111 31.4521 -179.053 GPRESSURE: 41915500 -54.4113 441.608 -210.469 105.479 -245.588 88.7973 71.3276 194.326 -132.759 PRESSAVG: 41915500 -79.9418 3.80919 -0.970895 3.80919 0.330787 53.7767 -0.970895 53.7767 18.2843 GPRESSAVG: 41915500 -78.4601 5.24573 -1.40575 3.03984 0.98566 52.5325 1.19497 53.9792 16.5639 TIMING: 41915500 CPU: 8476.81, 0.00855984/step Wall: 8476.81, 0.00855984/step, 19.2228 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41915500 1924.4699 10402.1171 6927.2334 68.4998 -67792.6428 -686.6556 0.0000 0.0000 21972.8236 -27184.1546 310.5091 -49156.9782 -27013.7596 310.4354 -127.5611 -144.2527 311270.0177 -20.4422 -20.3035 LDB: ============= START OF LOAD BALANCING ============== 8479.04 LDB: ============== END OF LOAD BALANCING =============== 8479.04 LDB: =============== DONE WITH MIGRATION ================ 8479.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8479.4 LDB: Largest compute 131 load 0.038339 is 12.6% of average load 0.304803 LDB: Average compute 0.010246 is 3.4% of average load 0.304803 LDB: TIME 8479.4 LOAD: AVG 0.304803 MAX 0.32933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8479.4 LOAD: AVG 0.304803 MAX 0.32933 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8479.41 LOAD: AVG 0.304803 MAX 0.321496 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8479.41 LDB: =============== DONE WITH MIGRATION ================ 8479.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41916000 422.203 -96.6691 -156.775 -96.6691 -482.992 466.487 -156.775 466.487 -279.231 GPRESSURE: 41916000 369.385 -97.6346 115.641 -256.188 -406.723 443.726 -136.744 358.643 -275.284 PRESSAVG: 41916000 10.4514 -13.1186 -19.9034 -13.1186 6.84135 -47.9222 -19.9034 -47.9222 -13.8333 GPRESSAVG: 41916000 12.3668 -13.209 -18.7108 -12.6027 4.8166 -47.2503 -20.4194 -47.055 -13.3709 TIMING: 41916000 CPU: 8481.1, 0.00859289/step Wall: 8481.1, 0.00859288/step, 19.2958 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41916000 1924.9904 10380.6546 6879.8979 76.8678 -67920.1842 -625.4937 0.0000 0.0000 22005.9861 -27277.2811 310.9777 -49283.2671 -27110.1959 311.3512 -113.3401 -104.2071 310315.3718 1.1531 1.2709 PRESSURE: 41916500 -273.129 210.133 -69.6265 210.133 -100.975 36.976 -69.6265 36.976 -110.442 GPRESSURE: 41916500 -143.191 291.81 15.0117 459.891 -121.677 17.3511 -153.407 -137.258 -220.327 PRESSAVG: 41916500 -15.4436 52.9687 -45.4391 52.9687 28.2114 5.74923 -45.4391 5.74923 -0.453129 GPRESSAVG: 41916500 -17.5476 51.8898 -45.0401 53.9883 28.4183 5.12561 -44.8599 4.4074 -1.2956 TIMING: 41916500 CPU: 8485.32, 0.00843529/step Wall: 8485.32, 0.00843529/step, 18.9408 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41916500 1848.6524 10448.8419 6888.8241 83.0262 -67499.9083 -665.2422 0.0000 0.0000 22033.9062 -26861.8997 311.3723 -48895.8059 -26687.8033 311.9915 -161.5154 -161.7316 311714.2082 4.1049 3.1917 PRESSURE: 41917000 202.411 -73.6866 -8.14984 -73.6866 -22.96 -204.828 -8.14984 -204.828 491.344 GPRESSURE: 41917000 378.646 -79.7075 -88.4588 94.7097 -73.8029 -128.221 196.256 -226.837 383.331 PRESSAVG: 41917000 -20.1255 19.3556 -39.61 19.3556 33.6949 -16.3589 -39.61 -16.3589 4.79154 GPRESSAVG: 41917000 -18.6154 18.014 -40.3136 21.1127 34.2983 -15.5975 -38.4772 -14.48 4.26623 TIMING: 41917000 CPU: 8489.58, 0.00851476/step Wall: 8489.58, 0.00851476/step, 19.118 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41917000 1857.9472 10488.4878 6871.1705 76.5996 -67654.7103 -574.8377 0.0000 0.0000 21986.3698 -26948.9730 310.7005 -48935.3429 -26781.2431 311.5987 223.5982 229.3912 311298.4723 6.1203 6.6497 LDB: ============= START OF LOAD BALANCING ============== 8492.67 LDB: ============== END OF LOAD BALANCING =============== 8492.67 LDB: =============== DONE WITH MIGRATION ================ 8492.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8493.01 LDB: Largest compute 952 load 0.042072 is 14.1% of average load 0.298482 LDB: Average compute 0.010204 is 3.4% of average load 0.298482 LDB: TIME 8493.02 LOAD: AVG 0.298482 MAX 0.329367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8493.02 LOAD: AVG 0.298482 MAX 0.329367 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8493.02 LOAD: AVG 0.298482 MAX 0.313867 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8493.02 LDB: =============== DONE WITH MIGRATION ================ 8493.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41917500 172.799 -246.188 117.677 -246.188 761.066 218.724 117.677 218.724 742.197 GPRESSURE: 41917500 67.5102 -245.366 -62.6378 -258.079 995.164 268.99 284.856 222.091 694.245 PRESSAVG: 41917500 -48.1745 -3.02457 -45.3723 -3.02457 85.2067 -28.9638 -45.3723 -28.9638 20.6585 GPRESSAVG: 41917500 -50.478 -3.11937 -44.4582 -5.83058 87.3343 -28.6296 -43.3433 -30.1578 20.3382 TIMING: 41917500 CPU: 8493.87, 0.00858598/step Wall: 8493.87, 0.00858598/step, 19.2767 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41917500 1831.3318 10293.1086 6880.1834 80.5805 -67807.6622 -392.5693 0.0000 0.0000 22046.3931 -27068.6342 311.5487 -49115.0273 -26908.5283 311.5146 558.6876 585.6397 311526.0967 19.2302 19.0648 PRESSURE: 41918000 330.751 56.8752 98.7242 56.8752 38.7941 -155.132 98.7242 -155.132 89.8015 GPRESSURE: 41918000 153.716 70.976 122.162 73.2459 -11.4848 -40.6661 67.4521 -344.02 319.266 PRESSAVG: 41918000 -25.6887 -57.1133 36.8668 -57.1133 0.339849 68.9892 36.8668 68.9892 -7.47194 GPRESSAVG: 41918000 -26.3552 -54.5597 36.0681 -54.9618 1.02807 68.1626 38.6226 67.2532 -8.84389 TIMING: 41918000 CPU: 8498.14, 0.00853637/step Wall: 8498.14, 0.00853637/step, 19.1642 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41918000 1905.1983 10408.2476 6924.5116 84.1298 -67839.6498 -590.2042 0.0000 0.0000 22102.1244 -27005.6422 312.3363 -49107.7666 -26830.8951 310.4102 153.1157 153.8324 312268.0288 -10.9403 -11.3903 PRESSURE: 41918500 323.481 385.25 368.817 385.25 -201.633 -86.3115 368.817 -86.3115 228.035 GPRESSURE: 41918500 299.292 464.959 402.085 208.637 -224.192 -154.985 431.994 -133.6 325.937 PRESSAVG: 41918500 14.3876 -12.6711 6.66176 -12.6711 -9.43655 60.3438 6.66176 60.3438 -3.92528 GPRESSAVG: 41918500 15.3566 -15.3098 8.45924 -11.4877 -9.37519 60.5588 5.4666 59.8843 -4.53588 TIMING: 41918500 CPU: 8502.4, 0.00852831/step Wall: 8502.4, 0.00852831/step, 19.1449 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41918500 1852.0356 10562.2596 6846.8676 81.5833 -67579.2345 -716.9254 0.0000 0.0000 22006.7464 -26946.6674 310.9884 -48953.4138 -26781.8047 311.7654 116.6276 133.6790 313101.2693 0.3419 0.4819 LDB: ============= START OF LOAD BALANCING ============== 8506.34 LDB: ============== END OF LOAD BALANCING =============== 8506.34 LDB: =============== DONE WITH MIGRATION ================ 8506.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8506.68 LDB: Largest compute 952 load 0.043481 is 14.6% of average load 0.297886 LDB: Average compute 0.010184 is 3.4% of average load 0.297886 LDB: TIME 8506.68 LOAD: AVG 0.297886 MAX 0.324728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8506.68 LOAD: AVG 0.297886 MAX 0.324728 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8506.68 LOAD: AVG 0.297886 MAX 0.314167 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8506.69 LDB: =============== DONE WITH MIGRATION ================ 8506.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41919000 181.951 -178.532 -159.041 -178.532 -5.81546 150.803 -159.041 150.803 233.644 GPRESSURE: 41919000 115.189 -273.628 -291.708 -17.9778 195.579 93.4237 -306.164 184.594 211.735 PRESSAVG: 41919000 -5.76757 -65.8537 -11.4965 -65.8537 -64.4061 -10.2038 -11.4965 -10.2038 10.0164 GPRESSAVG: 41919000 -6.48746 -66.7235 -10.3246 -66.0482 -64.5176 -9.93254 -11.5952 -8.74977 10.8399 TIMING: 41919000 CPU: 8506.69, 0.00857631/step Wall: 8506.69, 0.00857631/step, 19.2514 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41919000 1843.7272 10319.9765 6873.2197 82.4762 -67774.0939 -492.7427 0.0000 0.0000 22120.8150 -27026.6219 312.6004 -49147.4369 -26853.5724 311.2432 136.5931 174.1680 311564.2949 -20.0524 -20.0551 PRESSURE: 41919500 112.629 161.464 388.752 161.464 -241.548 107.144 388.752 107.144 258.687 GPRESSURE: 41919500 135.695 79.8974 301.101 -7.59199 -159.599 -0.452674 500.502 88.4376 257.836 PRESSAVG: 41919500 48.2174 28.4589 36.1397 28.4589 28.7909 -33.3735 36.1397 -33.3735 7.63672 GPRESSAVG: 41919500 49.1225 27.3103 34.7618 27.3625 29.2126 -33.1304 36.403 -34.6997 8.72218 TIMING: 41919500 CPU: 8510.91, 0.00842676/step Wall: 8510.91, 0.00842676/step, 18.9146 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41919500 1884.9215 10334.4175 6861.8612 79.2797 -67875.7939 -553.9992 0.0000 0.0000 22195.9802 -27073.3330 313.6626 -49269.3132 -26891.2083 311.7070 43.2560 77.9773 310936.0642 28.2150 29.0191 WRITING COORDINATES TO DCD FILE AT STEP 41920000 WRITING COORDINATES TO RESTART FILE AT STEP 41920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41920000 560.183 -190.455 448.966 -190.455 108.832 -121.308 448.966 -121.308 1016.2 GPRESSURE: 41920000 546.383 -249.227 385.174 -2.32573 224.559 -160.152 401.765 -21.6277 987.667 PRESSAVG: 41920000 -104.688 -27.2537 11.9318 -27.2537 -14.4993 -9.44226 11.9318 -9.44226 -0.717167 GPRESSAVG: 41920000 -103.267 -25.5363 12.7429 -30.1511 -13.7444 -9.82669 11.983 -9.59302 0.445776 TIMING: 41920000 CPU: 8515.12, 0.00842304/step Wall: 8515.12, 0.00842304/step, 18.9051 hours remaining, 3820.882812 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: 41920000 1840.0076 10470.7004 6914.0398 80.4937 -67820.1312 -563.3909 0.0000 0.0000 21915.2326 -27163.0480 309.6952 -49078.2806 -26984.4331 311.2403 561.7376 586.2027 311638.0129 -39.9681 -38.8553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41920000 LDB: ============= START OF LOAD BALANCING ============== 8519.86 LDB: ============== END OF LOAD BALANCING =============== 8519.86 LDB: =============== DONE WITH MIGRATION ================ 8519.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8520.19 LDB: Largest compute 2954 load 0.040163 is 13.6% of average load 0.295106 LDB: Average compute 0.010188 is 3.5% of average load 0.295106 LDB: TIME 8520.2 LOAD: AVG 0.295106 MAX 0.322648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8520.2 LOAD: AVG 0.295106 MAX 0.322648 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8520.2 LOAD: AVG 0.295106 MAX 0.311157 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8520.21 LDB: =============== DONE WITH MIGRATION ================ 8520.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41920500 -554.909 141.856 -281.969 141.856 -66.5133 111.914 -281.969 111.914 -585.964 GPRESSURE: 41920500 -498.616 138.331 -405.201 234.347 -110.855 249.058 -398.78 24.7454 -540.859 PRESSAVG: 41920500 -79.7312 -10.4032 -4.36088 -10.4032 76.9747 -48.3776 -4.36088 -48.3776 -34.3147 GPRESSAVG: 41920500 -78.5354 -13.0679 -4.00483 -8.80619 76.3165 -48.7717 -4.4648 -50.0354 -33.5962 TIMING: 41920500 CPU: 8519.32, 0.00839922/step Wall: 8519.32, 0.00839922/step, 18.8504 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41920500 1979.7911 10284.3555 6889.5620 82.5405 -67763.3727 -644.2640 0.0000 0.0000 21954.9049 -27216.4828 310.2558 -49171.3876 -27043.0518 310.6831 -402.4624 -383.4434 312064.6020 -12.3570 -11.9384 PRESSURE: 41921000 443.536 397.64 144.423 397.64 55.256 -369.556 144.423 -369.556 -274.249 GPRESSURE: 41921000 376.709 377.82 22.9864 399.409 218.672 -371.973 258.329 -280.688 -305.88 PRESSAVG: 41921000 -49.883 6.34217 40.2671 6.34217 24.8507 -36.5308 40.2671 -36.5308 2.11065 GPRESSAVG: 41921000 -50.6067 7.97778 40.5031 3.70358 27.177 -36.8257 40.3801 -33.6752 1.68008 TIMING: 41921000 CPU: 8523.53, 0.00842425/step Wall: 8523.53, 0.00842425/step, 18.9054 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41921000 1843.5509 10269.3461 6865.7531 91.7319 -67698.1194 -648.2230 0.0000 0.0000 21938.6017 -27337.3587 310.0255 -49275.9605 -27168.6838 310.7020 74.8475 96.5003 310417.9853 -7.6406 -7.2499 PRESSURE: 41921500 291.877 -76.6569 -27.8924 -76.6569 -203.933 -61.2976 -27.8924 -61.2976 413.115 GPRESSURE: 41921500 283.835 -177.63 5.68749 -144.35 -82.7401 -143.181 12.8331 -33.8833 374.634 PRESSAVG: 41921500 14.7207 -38.4675 27.1656 -38.4675 20.9094 -28.8212 27.1656 -28.8212 11.6938 GPRESSAVG: 41921500 14.2429 -39.4883 28.5915 -38.9459 19.0818 -30.708 27.6564 -32.2396 10.836 TIMING: 41921500 CPU: 8527.76, 0.00847231/step Wall: 8527.76, 0.00847231/step, 19.0121 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41921500 1873.9832 10338.8088 6924.8700 82.8596 -67832.9714 -583.0274 0.0000 0.0000 21919.6643 -27275.8128 309.7578 -49195.4771 -27111.9637 310.0265 167.0195 191.9095 311063.0716 15.7746 14.7203 LDB: ============= START OF LOAD BALANCING ============== 8533.37 LDB: ============== END OF LOAD BALANCING =============== 8533.37 LDB: =============== DONE WITH MIGRATION ================ 8533.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8533.71 LDB: Largest compute 2936 load 0.039814 is 13.4% of average load 0.296821 LDB: Average compute 0.010212 is 3.4% of average load 0.296821 LDB: TIME 8533.71 LOAD: AVG 0.296821 MAX 0.325429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8533.72 LOAD: AVG 0.296821 MAX 0.325429 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8533.72 LOAD: AVG 0.296821 MAX 0.313089 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8533.72 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8533.72 PRESSURE: 41922000 -330.582 -72.1847 233.38 -72.1847 -186.417 -329.067 233.38 -329.067 278.57 GPRESSURE: 41922000 -306.746 -123.07 199.028 -68.19 -154.505 -186.884 322.353 -381.087 268.095 PRESSAVG: 41922000 -66.0856 -47.7199 27.6418 -47.7199 54.1698 15.787 27.6418 15.787 29.3688 GPRESSAVG: 41922000 -64.7465 -48.5737 28.7416 -46.5229 55.7032 16.1829 30.022 17.6759 28.6087 TIMING: 41922000 CPU: 8531.99, 0.00846043/step Wall: 8531.99, 0.00846043/step, 18.9843 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41922000 1890.2713 10343.7948 6859.3614 77.6291 -67859.4861 -653.4167 0.0000 0.0000 22176.0298 -27165.8163 313.3807 -49341.8461 -26994.0335 310.2426 -79.4759 -64.3856 310045.1635 5.8177 6.5218 PRESSURE: 41922500 635.019 111.392 -365.902 111.392 578.773 -214.777 -365.902 -214.777 400.778 GPRESSURE: 41922500 745.141 214.369 -370.589 132.569 625.138 -264.746 -244.004 -79.804 305.004 PRESSAVG: 41922500 -46.3909 -41.814 18.3423 -41.814 75.3719 -44.2884 18.3423 -44.2884 -32.346 GPRESSAVG: 41922500 -46.4167 -43.0789 16.8956 -42.346 74.1283 -41.9725 17.6325 -44.225 -34.1637 TIMING: 41922500 CPU: 8536.21, 0.0084321/step Wall: 8536.21, 0.0084321/step, 18.9195 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41922500 1877.4521 10318.0501 6880.1580 87.9472 -68020.5691 -397.1517 0.0000 0.0000 22065.5440 -27188.5694 311.8193 -49254.1134 -27021.2068 311.2108 538.1901 558.4278 310267.1097 -1.1217 -2.1507 PRESSURE: 41923000 77.988 22.7722 141.654 22.7722 409.853 -30.1085 141.654 -30.1085 190.876 GPRESSURE: 41923000 102.351 8.74651 300.331 113.364 391.292 -4.8375 45.6257 113.657 317.079 PRESSAVG: 41923000 -10.268 -43.581 -16.1605 -43.581 -12.3243 19.0443 -16.1605 19.0443 0.75545 GPRESSAVG: 41923000 -10.824 -43.5414 -16.9578 -44.3233 -14.1067 18.7242 -15.2361 17.227 1.29614 TIMING: 41923000 CPU: 8540.42, 0.00841667/step Wall: 8540.42, 0.00841667/step, 18.8837 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41923000 1851.8480 10430.4693 6842.6733 76.0886 -67830.7345 -520.4682 0.0000 0.0000 21916.6209 -27233.5026 309.7148 -49150.1235 -27059.7582 310.0488 226.2389 270.2408 311967.6312 -7.2790 -7.8782 PRESSURE: 41923500 -358.457 -366.415 61.4499 -366.415 -154.811 -283.696 61.4499 -283.696 -139.973 GPRESSURE: 41923500 -224.544 -184.405 -47.0513 -233.75 -193.838 -324.765 33.7407 -436.308 -203.455 PRESSAVG: 41923500 -52.7699 -73.6666 -17.9436 -73.6666 42.1309 -54.1084 -17.9436 -54.1084 11.2985 GPRESSAVG: 41923500 -53.9713 -73.4007 -19.6962 -73.3563 43.1441 -54.4632 -19.7164 -54.4167 11.2955 TIMING: 41923500 CPU: 8544.63, 0.00842115/step Wall: 8544.63, 0.00842115/step, 18.8926 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41923500 1855.2959 10348.4713 6884.0815 102.9580 -67393.0315 -868.4368 0.0000 0.0000 21848.1778 -27222.4838 308.7476 -49070.6616 -27053.8338 310.3132 -217.7471 -207.2788 311779.7268 0.2198 0.1561 LDB: ============= START OF LOAD BALANCING ============== 8546.86 LDB: ============== END OF LOAD BALANCING =============== 8546.86 LDB: =============== DONE WITH MIGRATION ================ 8546.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8547.2 LDB: Largest compute 144 load 0.037764 is 12.7% of average load 0.296634 LDB: Average compute 0.010193 is 3.4% of average load 0.296634 LDB: TIME 8547.2 LOAD: AVG 0.296634 MAX 0.321696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8547.2 LOAD: AVG 0.296634 MAX 0.321696 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8547.2 LOAD: AVG 0.296634 MAX 0.312744 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8547.21 LDB: =============== DONE WITH MIGRATION ================ 8547.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41924000 99.3727 -48.298 -165.193 -48.298 280.953 -71.2822 -165.193 -71.2822 451.099 GPRESSURE: 41924000 20.1087 51.5263 -163.05 -64.9511 441.875 -23.968 -185 -87.9998 437.219 PRESSAVG: 41924000 -122.699 -20.7882 -53.5454 -20.7882 119.203 -70.3331 -53.5454 -70.3331 0.156689 GPRESSAVG: 41924000 -123.156 -20.1735 -54.6132 -20.9814 119.514 -67.9925 -52.811 -73.2528 -0.10724 TIMING: 41924000 CPU: 8548.82, 0.00838995/step Wall: 8548.82, 0.00838995/step, 18.8214 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41924000 1930.4629 10450.0457 6873.7574 103.5458 -67975.4101 -509.8209 0.0000 0.0000 22099.7241 -27027.6951 312.3024 -49127.4192 -26854.6310 311.1628 277.1416 299.7342 311133.3019 -1.1131 -1.2497 PRESSURE: 41924500 139.705 -123.518 -326.443 -123.518 -283.421 13.2616 -326.443 13.2616 401.634 GPRESSURE: 41924500 266.253 -100.113 -381.329 -213.646 -183.318 -17.9937 -421.31 -127.355 291.083 PRESSAVG: 41924500 -90.8602 -57.6782 3.58727 -57.6782 112.63 16.3347 3.58727 16.3347 40.3641 GPRESSAVG: 41924500 -89.8818 -57.1217 5.43482 -57.7363 110.715 15.9033 0.906741 15.7383 40.7219 TIMING: 41924500 CPU: 8553.03, 0.00840627/step Wall: 8553.03, 0.00840627/step, 18.8569 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41924500 1867.2984 10439.6584 6813.7023 92.9929 -67678.1391 -657.2780 0.0000 0.0000 22156.1535 -26965.6115 313.0998 -49121.7650 -26791.1918 310.9790 85.9728 124.6728 311632.0783 20.7113 20.5183 WRITING COORDINATES TO DCD FILE AT STEP 41925000 WRITING COORDINATES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41925000 -141.248 39.1798 -185.478 39.1798 169.274 -335.129 -185.478 -335.129 -127.618 GPRESSURE: 41925000 -72.606 -124.888 -200.794 -40.647 178.687 -370.024 -256.081 -118.61 -152.378 PRESSAVG: 41925000 -135.761 -34.4383 -24.1954 -34.4383 176.044 57.0155 -24.1954 57.0155 2.63438 GPRESSAVG: 41925000 -136.158 -34.9026 -26.2709 -31.6071 176.565 57.2224 -24.9076 58.3422 1.63729 TIMING: 41925000 CPU: 8557.23, 0.00840842/step Wall: 8557.23, 0.00840842/step, 18.8605 hours remaining, 3820.882812 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: 41925000 1863.8595 10341.7991 6828.3268 83.9975 -67540.7175 -591.6387 0.0000 0.0000 22093.6661 -26920.7072 312.2168 -49014.3733 -26737.0107 311.2738 -33.1976 -15.4322 312732.2252 14.3057 14.0148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41925000 LDB: ============= START OF LOAD BALANCING ============== 8560.3 LDB: ============== END OF LOAD BALANCING =============== 8560.3 LDB: =============== DONE WITH MIGRATION ================ 8560.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8560.64 LDB: Largest compute 131 load 0.039443 is 13.3% of average load 0.296706 LDB: Average compute 0.010206 is 3.4% of average load 0.296706 LDB: TIME 8560.65 LOAD: AVG 0.296706 MAX 0.323055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8560.65 LOAD: AVG 0.296706 MAX 0.323055 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8560.65 LOAD: AVG 0.296706 MAX 0.312748 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8560.65 LDB: =============== DONE WITH MIGRATION ================ 8560.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41925500 478.988 -107.248 -160.168 -107.248 412.975 -202.103 -160.168 -202.103 545.783 GPRESSURE: 41925500 487.197 -183.577 -89.3299 -192.043 422.211 -111.578 -262.775 117.251 573.064 PRESSAVG: 41925500 -43.6498 11.0344 -12.1913 11.0344 52.2695 56.7796 -12.1913 56.7796 -8.59874 GPRESSAVG: 41925500 -43.5966 9.54411 -13.7889 11.4789 53.5481 57.1173 -11.6592 55.3203 -10.2884 TIMING: 41925500 CPU: 8561.43, 0.00838818/step Wall: 8561.43, 0.00838818/step, 18.814 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41925500 1872.9854 10365.7446 6908.5855 81.8057 -67591.3544 -505.9171 0.0000 0.0000 21958.8245 -26909.3258 310.3112 -48868.1503 -26742.2807 311.7140 479.2489 494.1572 312155.8005 0.0070 -0.1123 PRESSURE: 41926000 930.172 -110.814 -45.5236 -110.814 745.574 294.126 -45.5236 294.126 301.575 GPRESSURE: 41926000 826.433 -38.8855 49.7764 -73.1721 815.194 182.735 62.6492 211.596 350.765 PRESSAVG: 41926000 -20.4036 2.88249 23.3741 2.88249 37.0006 -3.31995 23.3741 -3.31995 20.6667 GPRESSAVG: 41926000 -21.5275 2.43029 26.3165 4.38283 37.3528 -2.78122 21.957 -0.452889 20.9277 TIMING: 41926000 CPU: 8565.63, 0.00839954/step Wall: 8565.63, 0.00839954/step, 18.8383 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41926000 1842.7507 10353.1086 6887.3925 79.9519 -67864.1658 -449.3873 0.0000 0.0000 21990.7931 -27159.5563 310.7630 -49150.3494 -26990.7714 310.6833 659.1068 664.1306 310973.4715 12.4212 12.2510 PRESSURE: 41926500 -248.686 168.066 56.5692 168.066 392.085 -255.734 56.5692 -255.734 -294.29 GPRESSURE: 41926500 -132.055 198.576 -78.3938 228.364 316.234 -374.206 107.406 -241.873 -300.723 PRESSAVG: 41926500 -66.6551 10.3851 -3.8408 10.3851 91.8149 46.2932 -3.8408 46.2932 11.0988 GPRESSAVG: 41926500 -66.7492 11.0279 -4.64484 9.56261 90.5634 47.3745 -4.56876 45.6086 9.94261 TIMING: 41926500 CPU: 8569.84, 0.00843024/step Wall: 8569.84, 0.00843024/step, 18.906 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41926500 1898.7591 10373.3310 6811.8054 69.1180 -67527.1687 -687.6643 0.0000 0.0000 22091.1594 -26970.6602 312.1813 -49061.8195 -26793.4102 311.1248 -50.2969 -38.8478 311414.8093 12.0862 11.2523 LDB: ============= START OF LOAD BALANCING ============== 8573.76 LDB: ============== END OF LOAD BALANCING =============== 8573.76 LDB: =============== DONE WITH MIGRATION ================ 8573.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8574.1 LDB: Largest compute 952 load 0.040107 is 13.6% of average load 0.295942 LDB: Average compute 0.010196 is 3.4% of average load 0.295942 LDB: TIME 8574.1 LOAD: AVG 0.295942 MAX 0.322354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8574.11 LOAD: AVG 0.295942 MAX 0.322354 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8574.11 LOAD: AVG 0.295942 MAX 0.311991 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8574.11 LDB: =============== DONE WITH MIGRATION ================ 8574.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41927000 51.0226 25.7905 -291.805 25.7905 -146.281 -223.303 -291.805 -223.303 557.079 GPRESSURE: 41927000 38.6647 -46.363 -94.6616 51.2768 11.674 -166.928 -276.643 -214.027 424.752 PRESSAVG: 41927000 -37.4562 63.3969 -5.76482 63.3969 10.3806 -30.2892 -5.76482 -30.2892 -7.30182 GPRESSAVG: 41927000 -39.1182 62.9187 -5.35999 63.1785 9.446 -30.6403 -5.65351 -28.7931 -6.52308 TIMING: 41927000 CPU: 8574.07, 0.00845703/step Wall: 8574.07, 0.00845703/step, 18.9649 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41927000 1892.1277 10402.3416 6868.7419 75.3906 -67781.0165 -677.4399 0.0000 0.0000 22020.6711 -27199.1835 311.1852 -49219.8546 -27013.8916 311.8424 153.9404 158.3634 311188.5631 -11.4591 -12.0651 PRESSURE: 41927500 708.605 41.6595 -355.759 41.6595 446.069 -467.583 -355.759 -467.583 -256.658 GPRESSURE: 41927500 679.775 -158.595 -182.241 20.142 540.353 -449.697 -263.954 -299.918 -189.246 PRESSAVG: 41927500 -102.099 33.8639 -17.3476 33.8639 106.605 -66.9929 -17.3476 -66.9929 35.9318 GPRESSAVG: 41927500 -104.303 32.9697 -19.2928 34.0994 106.017 -66.7731 -16.5358 -67.5619 36.7112 TIMING: 41927500 CPU: 8578.29, 0.00843412/step Wall: 8578.29, 0.00843412/step, 18.9123 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41927500 1891.6578 10351.2912 6897.0469 69.9682 -68081.4266 -309.5356 0.0000 0.0000 21990.1333 -27190.8648 310.7537 -49180.9980 -27024.0636 310.6738 299.3389 343.6270 310686.2790 13.4794 12.8087 PRESSURE: 41928000 -151.639 10.4599 449.79 10.4599 -120.24 -141.15 449.79 -141.15 -75.3917 GPRESSURE: 41928000 -16.1043 130.92 396.944 85.0568 -126.771 -146.541 300.093 12.3305 -95.7246 PRESSAVG: 41928000 -84.7477 8.53549 6.86193 8.53549 103.493 -22.3204 6.86193 -22.3204 -8.70889 GPRESSAVG: 41928000 -84.1376 11.6009 6.66216 9.0205 100.749 -21.87 3.01749 -23.0021 -8.2528 TIMING: 41928000 CPU: 8582.48, 0.0083899/step Wall: 8582.48, 0.0083899/step, 18.812 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41928000 1868.7152 10408.1067 6872.0972 81.3926 -68166.5195 -489.9922 0.0000 0.0000 22016.9637 -27409.2362 311.1328 -49426.1999 -27239.7969 309.8889 -115.7569 -79.5331 311904.2024 3.3455 2.7862 LDB: ============= START OF LOAD BALANCING ============== 8587.23 LDB: ============== END OF LOAD BALANCING =============== 8587.23 LDB: =============== DONE WITH MIGRATION ================ 8587.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8587.57 LDB: Largest compute 754 load 0.041848 is 14.1% of average load 0.296012 LDB: Average compute 0.010190 is 3.4% of average load 0.296012 LDB: TIME 8587.57 LOAD: AVG 0.296012 MAX 0.327419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8587.58 LOAD: AVG 0.296012 MAX 0.327419 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8587.58 LOAD: AVG 0.296012 MAX 0.312212 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8587.58 LDB: =============== DONE WITH MIGRATION ================ 8587.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41928500 -74.1085 -129.055 319.412 -129.055 -128.464 234.297 319.412 234.297 89.3711 GPRESSURE: 41928500 16.976 -140.758 288.585 -46.2183 -120.164 293.971 261.395 263.748 60.0906 PRESSAVG: 41928500 -50.8187 -23.5752 -4.00967 -23.5752 3.06132 -31.5497 -4.00967 -31.5497 -17.6946 GPRESSAVG: 41928500 -50.9228 -23.2382 -2.9059 -23.3507 3.48673 -33.2728 -3.51314 -30.3127 -16.2982 TIMING: 41928500 CPU: 8586.7, 0.00843807/step Wall: 8586.7, 0.00843807/step, 18.9189 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41928500 1876.1146 10355.5229 6821.6039 84.3331 -68045.4034 -581.9351 0.0000 0.0000 21839.3418 -27650.4222 308.6228 -49489.7640 -27481.3668 309.4502 -37.7337 -14.3657 311709.5300 -21.8173 -21.2447 PRESSURE: 41929000 -214.022 349.384 286.499 349.384 51.1634 -293.733 286.499 -293.733 -160.946 GPRESSURE: 41929000 -229.225 132.245 323.154 302.562 108.376 -184.89 197.417 -186.579 -201.958 PRESSAVG: 41929000 -70.5835 -16.5051 70.0758 -16.5051 108.533 -3.2564 70.0758 -3.2564 0.236344 GPRESSAVG: 41929000 -69.7909 -15.5868 69.2007 -15.7657 108.288 -2.36681 70.1305 -5.1801 0.993538 TIMING: 41929000 CPU: 8590.92, 0.00844485/step Wall: 8590.92, 0.00844485/step, 18.9329 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41929000 1855.8322 10405.2932 6830.1050 86.8269 -67770.1148 -680.1362 0.0000 0.0000 21986.2332 -27285.9606 310.6986 -49272.1938 -27115.4868 309.6788 -107.9347 -107.6023 311161.9356 12.7285 13.1635 PRESSURE: 41929500 -599.487 -185.815 386.153 -185.815 -33.9026 118.578 386.153 118.578 -240.781 GPRESSURE: 41929500 -545.205 -195.377 275.414 -168.633 -50.1527 304.945 483.086 286.248 -279.499 PRESSAVG: 41929500 -49.1611 -91.529 74.2453 -91.529 78.2049 -8.71461 74.2453 -8.71461 -27.3363 GPRESSAVG: 41929500 -50.8042 -92.5173 74.7325 -95.166 79.7818 -5.21349 74.0759 -8.73445 -29.5794 TIMING: 41929500 CPU: 8595.17, 0.00849782/step Wall: 8595.17, 0.00849782/step, 19.0505 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41929500 1923.5169 10449.0710 6837.3958 79.8826 -67903.5948 -775.2990 0.0000 0.0000 21881.7226 -27507.3049 309.2217 -49389.0274 -27341.6342 310.5631 -291.3901 -291.6191 309825.4738 0.5692 -0.2006 LDB: ============= START OF LOAD BALANCING ============== 8600.77 LDB: ============== END OF LOAD BALANCING =============== 8600.77 LDB: =============== DONE WITH MIGRATION ================ 8600.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8601.11 LDB: Largest compute 754 load 0.038451 is 13.0% of average load 0.296803 LDB: Average compute 0.010224 is 3.4% of average load 0.296803 LDB: TIME 8601.12 LOAD: AVG 0.296803 MAX 0.321567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8601.12 LOAD: AVG 0.296803 MAX 0.321567 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8601.12 LOAD: AVG 0.296803 MAX 0.312865 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8601.12 LDB: =============== DONE WITH MIGRATION ================ 8601.13 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41930000 WRITING COORDINATES TO RESTART FILE AT STEP 41930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41930000 -634.27 16.3338 -214.95 16.3338 37.6332 108.076 -214.95 108.076 -255.823 GPRESSURE: 41930000 -454.264 -58.3832 -364.708 146.148 -71.7971 267.059 -122.257 -2.18663 -216.684 PRESSAVG: 41930000 -33.1194 37.8758 0.669987 37.8758 42.3879 66.9218 0.669987 66.9218 -14.9475 GPRESSAVG: 41930000 -32.0817 37.6024 -0.494882 36.4905 41.1912 65.7169 0.789281 67.8888 -15.3117 TIMING: 41930000 CPU: 8599.41, 0.00848108/step Wall: 8599.41, 0.00848108/step, 19.0117 hours remaining, 3820.882812 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: 41930000 1870.2342 10287.9170 6773.4777 84.1063 -68003.0018 -621.2904 0.0000 0.0000 21959.1608 -27649.3963 310.3160 -49608.5571 -27477.0758 309.4668 -284.1532 -247.5820 311573.1981 -1.8930 -2.0674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41930000 PRESSURE: 41930500 -117.422 613.471 220.991 613.471 1.95128 154.435 220.991 154.435 -660.652 GPRESSURE: 41930500 -174.54 507.302 341.064 498.802 136.221 194.53 171.083 100.444 -667.932 PRESSAVG: 41930500 1.15279 -9.14215 -10.5237 -9.14215 0.0855292 -0.613491 -10.5237 -0.613491 23.4558 GPRESSAVG: 41930500 1.29927 -7.3899 -9.40123 -8.75939 1.42791 -0.144537 -10.6733 0.071429 20.3741 TIMING: 41930500 CPU: 8603.61, 0.00839136/step Wall: 8603.61, 0.00839135/step, 18.8095 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41930500 1845.2685 10252.2866 6852.6273 77.1001 -68144.9855 -541.8736 0.0000 0.0000 21881.0711 -27778.5055 309.2125 -49659.5765 -27600.1564 308.5346 -258.7078 -235.4172 311508.3708 8.2314 7.7004 PRESSURE: 41931000 -241.23 464.683 102.24 464.683 -284.99 130.976 102.24 130.976 23.1787 GPRESSURE: 41931000 -315.738 224.42 214.971 350.181 -244.104 57.2825 6.04399 87.0196 57.033 PRESSAVG: 41931000 -22.462 13.5554 -15.6881 13.5554 2.93312 -38.3026 -15.6881 -38.3026 12.2727 GPRESSAVG: 41931000 -21.8193 11.0056 -15.7377 15.1106 2.99171 -36.9971 -15.871 -39.3276 10.1691 TIMING: 41931000 CPU: 8607.83, 0.00843514/step Wall: 8607.83, 0.00843514/step, 18.9064 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41931000 1804.1465 10267.1973 6874.1704 79.1814 -67967.1145 -546.3269 0.0000 0.0000 22012.6374 -27476.1084 311.0717 -49488.7458 -27296.1840 308.2825 -167.6806 -167.6029 311670.8916 -2.4187 -2.8862 PRESSURE: 41931500 -9.06697 -54.3954 -159.218 -54.3954 -22.9004 40.5037 -159.218 40.5037 874.611 GPRESSURE: 41931500 -6.90993 -26.44 -295.905 58.1354 45.7124 -99.5345 -151.295 48.0579 908.994 PRESSAVG: 41931500 -6.80607 38.2529 3.3475 38.2529 -52.8999 -7.47392 3.3475 -7.47392 18.9096 GPRESSAVG: 41931500 -5.97032 39.7489 0.993967 38.9902 -51.2327 -7.74589 3.30952 -7.87819 19.5888 TIMING: 41931500 CPU: 8612.04, 0.00842461/step Wall: 8612.04, 0.00842461/step, 18.8817 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41931500 1894.3725 10395.0527 6876.6193 78.1655 -67887.2010 -538.7331 0.0000 0.0000 21766.8287 -27414.8955 307.5980 -49181.7242 -27249.2556 309.4487 280.8811 315.9320 310576.4693 -13.5988 -12.5381 LDB: ============= START OF LOAD BALANCING ============== 8614.27 LDB: ============== END OF LOAD BALANCING =============== 8614.27 LDB: =============== DONE WITH MIGRATION ================ 8614.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8614.61 LDB: Largest compute 952 load 0.039613 is 13.4% of average load 0.296540 LDB: Average compute 0.010193 is 3.4% of average load 0.296540 LDB: TIME 8614.61 LOAD: AVG 0.29654 MAX 0.325184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8614.62 LOAD: AVG 0.29654 MAX 0.325184 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8614.62 LOAD: AVG 0.29654 MAX 0.312737 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8614.62 LDB: =============== DONE WITH MIGRATION ================ 8614.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41932000 -471.93 -68.3537 -74.0435 -68.3537 -131.032 -5.85227 -74.0435 -5.85227 327.295 GPRESSURE: 41932000 -355.425 -35.9446 16.5537 9.74951 -203.356 -34.0148 9.28976 -11.7011 257.941 PRESSAVG: 41932000 41.1326 12.0787 18.328 12.0787 -58.0388 -80.6619 18.328 -80.6619 -4.69627 GPRESSAVG: 41932000 39.1974 11.7409 17.7741 11.104 -58.4141 -82.4109 18.1474 -82.3615 -3.79974 TIMING: 41932000 CPU: 8616.24, 0.00839985/step Wall: 8616.24, 0.00839985/step, 18.825 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41932000 1936.7235 10386.1407 6861.7303 90.2960 -67909.9623 -610.9283 0.0000 0.0000 21824.4537 -27421.5465 308.4124 -49246.0002 -27252.6282 310.2572 -91.8888 -100.2800 311330.7119 -7.2008 -7.6721 PRESSURE: 41932500 136.996 -233.788 100.226 -233.788 371.344 453.2 100.226 453.2 391.559 GPRESSURE: 41932500 211.317 -145.797 347.089 -182.744 465.312 328.561 -302.607 521.507 323.712 PRESSAVG: 41932500 28.9737 11.7087 -27.6503 11.7087 -4.17427 -127.571 -27.6503 -127.571 -4.63688 GPRESSAVG: 41932500 27.9282 13.3666 -26.6593 12.6405 -2.69218 -128.057 -27.9301 -127.296 -7.63061 TIMING: 41932500 CPU: 8620.44, 0.00841053/step Wall: 8620.44, 0.00841052/step, 18.8478 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41932500 1859.1353 10262.3497 6872.0954 92.8816 -67928.7091 -508.6221 0.0000 0.0000 21903.2186 -27447.6505 309.5254 -49350.8691 -27280.7151 309.7947 299.9666 333.4473 310092.9967 6.7208 5.8685 PRESSURE: 41933000 -84.9389 15.4762 -544.516 15.4762 -692.538 40.2216 -544.516 40.2216 -594.948 GPRESSURE: 41933000 -113.301 -0.994442 -468.255 -147.25 -623.521 -2.42407 -568.11 -140.927 -552.71 PRESSAVG: 41933000 3.32897 59.6398 -58.8053 59.6398 -8.17854 -28.2849 -58.8053 -28.2849 17.838 GPRESSAVG: 41933000 4.99132 58.7143 -57.8347 58.4601 -8.58315 -27.786 -58.3916 -28.0861 19.8725 TIMING: 41933000 CPU: 8624.66, 0.00843005/step Wall: 8624.66, 0.00843005/step, 18.8903 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41933000 1898.1637 10325.7580 6798.5142 89.0106 -67504.8119 -880.7846 0.0000 0.0000 21709.2151 -27564.9350 306.7839 -49274.1500 -27397.5026 308.8917 -457.4749 -429.8438 310698.2999 4.3295 5.4269 LDB: ============= START OF LOAD BALANCING ============== 8627.73 LDB: ============== END OF LOAD BALANCING =============== 8627.74 LDB: =============== DONE WITH MIGRATION ================ 8627.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8628.07 LDB: Largest compute 143 load 0.038526 is 13.0% of average load 0.297494 LDB: Average compute 0.010224 is 3.4% of average load 0.297494 LDB: TIME 8628.08 LOAD: AVG 0.297494 MAX 0.330729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8628.08 LOAD: AVG 0.297494 MAX 0.330729 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8628.08 LOAD: AVG 0.297494 MAX 0.313677 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8628.08 LDB: =============== DONE WITH MIGRATION ================ 8628.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41933500 460.782 -304.411 324.471 -304.411 620.882 -171.914 324.471 -171.914 141.876 GPRESSURE: 41933500 507.691 -277.513 244.01 -253.362 564.731 -344.924 376.778 42.8873 307.274 PRESSAVG: 41933500 21.6224 -21.4768 -30.524 -21.4768 -19.4208 -54.0463 -30.524 -54.0463 -37.3933 GPRESSAVG: 41933500 23.17 -22.3984 -31.8488 -22.2631 -19.4022 -54.4465 -33.1296 -55.608 -38.0482 TIMING: 41933500 CPU: 8628.87, 0.00842464/step Wall: 8628.87, 0.00842464/step, 18.877 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41933500 1882.5638 10275.5829 6855.8489 87.0797 -67906.0593 -579.9232 0.0000 0.0000 21946.0204 -27438.8868 310.1303 -49384.9072 -27272.1366 310.0247 407.8465 459.8986 310651.7072 -11.7306 -11.4268 PRESSURE: 41934000 -385.514 -86.3207 179.885 -86.3207 -636.313 -12.6054 179.885 -12.6054 -185.151 GPRESSURE: 41934000 -396.223 -347.391 150.841 68.6988 -541.877 113.567 135.984 59.3746 -163.563 PRESSAVG: 41934000 30.8233 8.79803 18.7657 8.79803 8.00356 -83.8866 18.7657 -83.8866 -5.37171 GPRESSAVG: 41934000 31.1201 12.0013 18.6854 10.0496 8.45931 -84.9335 17.2433 -83.7101 -3.95975 TIMING: 41934000 CPU: 8633.11, 0.00848854/step Wall: 8633.11, 0.00848854/step, 19.019 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41934000 1818.3181 10360.7589 6873.4078 76.8974 -68127.3311 -573.9632 0.0000 0.0000 21898.7210 -27673.1911 309.4619 -49571.9121 -27505.9409 310.0959 -402.3258 -367.2210 310371.1611 11.1517 11.8732 PRESSURE: 41934500 137.271 -358.538 -365.399 -358.538 401.958 -198.23 -365.399 -198.23 231.36 GPRESSURE: 41934500 119.43 -307.563 -322.889 -306.92 423.175 -325.423 -296.98 -237.126 304.313 PRESSAVG: 41934500 22.0682 -31.6664 -41.8459 -31.6664 -3.62041 -25.3222 -41.8459 -25.3222 10.812 GPRESSAVG: 41934500 21.312 -33.8918 -40.1148 -30.214 -4.50995 -24.2415 -41.4944 -21.5832 10.4389 TIMING: 41934500 CPU: 8637.29, 0.00835957/step Wall: 8637.29, 0.00835957/step, 18.7289 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41934500 1870.5361 10414.5636 6864.4805 80.9194 -68137.9728 -456.7387 0.0000 0.0000 21814.8902 -27549.3217 308.2772 -49364.2119 -27382.1812 309.0209 256.8631 282.3059 310152.9038 9.7533 9.0803 LDB: ============= START OF LOAD BALANCING ============== 8641.21 LDB: ============== END OF LOAD BALANCING =============== 8641.21 LDB: =============== DONE WITH MIGRATION ================ 8641.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8641.54 LDB: Largest compute 140 load 0.038979 is 13.2% of average load 0.295761 LDB: Average compute 0.010194 is 3.4% of average load 0.295761 LDB: TIME 8641.54 LOAD: AVG 0.295761 MAX 0.321422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8641.54 LOAD: AVG 0.295761 MAX 0.321422 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8641.54 LOAD: AVG 0.295761 MAX 0.311706 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8641.55 LDB: =============== DONE WITH MIGRATION ================ 8641.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 41935000 -99.6072 -31.6057 -124.072 -31.6057 -183.281 -88.0848 -124.072 -88.0848 129.26 GPRESSURE: 41935000 -153.344 -126.069 -144.057 -109.339 -225.758 -173.657 -82.2538 206.587 304.506 PRESSAVG: 41935000 -69.3144 -40.6039 -69.3167 -40.6039 16.239 -42.1783 -69.3167 -42.1783 -1.0461 GPRESSAVG: 41935000 -69.675 -39.5429 -70.0092 -41.9487 15.7566 -41.3137 -69.3846 -43.5283 -1.28471 TIMING: 41935000 CPU: 8641.51, 0.00842873/step Wall: 8641.51, 0.00842873/step, 18.8827 hours remaining, 3820.882812 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: 41935000 1876.9196 10331.0660 6857.1172 74.2542 -68015.4145 -641.6217 0.0000 0.0000 21808.0508 -27709.6284 308.1806 -49517.6791 -27535.3106 309.9682 -51.2096 -24.8653 310131.2282 -18.0405 -18.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41935000 WRITING COORDINATES TO DCD FILE AT STEP 41935000 WRITING COORDINATES TO RESTART FILE AT STEP 41935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41935500 -297.073 143.009 23.6761 143.009 -77.9784 -449.233 23.6761 -449.233 952.548 GPRESSURE: 41935500 -271.951 3.50728 240.946 203.546 -30.6478 -374.637 -255.395 -208.926 1001.71 PRESSAVG: 41935500 13.1541 -39.824 10.6683 -39.824 21.2299 -6.92501 10.6683 -6.92501 14.3924 GPRESSAVG: 41935500 12.752 -38.7474 12.7615 -40.6351 21.5049 -6.80031 7.98512 -6.51032 14.1997 TIMING: 41935500 CPU: 8645.73, 0.00843754/step Wall: 8645.73, 0.00843754/step, 18.9013 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41935500 1870.3019 10288.1705 6892.6374 87.8633 -68071.2181 -563.6976 0.0000 0.0000 21796.2516 -27699.6909 308.0138 -49495.9426 -27523.4160 308.6447 192.4987 233.0374 310409.6129 16.2588 16.1522 PRESSURE: 41936000 229.159 5.29947 69.4769 5.29947 -234.045 143.234 69.4769 143.234 -184.956 GPRESSURE: 41936000 95.5141 -127.128 124.405 -44.1451 -262.732 229.558 -55.0614 283.615 3.3834 PRESSAVG: 41936000 -1.80496 7.69669 29.453 7.69669 0.23075 0.264699 29.453 0.264699 7.7016 GPRESSAVG: 41936000 -1.81398 7.70719 29.7201 9.0834 0.595124 1.5046 31.149 -0.473908 6.41278 TIMING: 41936000 CPU: 8649.94, 0.00841973/step Wall: 8649.94, 0.00841973/step, 18.8602 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41936000 1865.8103 10395.0485 6780.7629 96.5763 -67644.5820 -785.8877 0.0000 0.0000 21962.1054 -27330.1663 310.3576 -49292.2717 -27167.4778 310.0481 -63.2806 -54.6115 310267.4838 2.0425 1.7313 LDB: ============= START OF LOAD BALANCING ============== 8654.71 LDB: ============== END OF LOAD BALANCING =============== 8654.71 LDB: =============== DONE WITH MIGRATION ================ 8654.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8655.05 LDB: Largest compute 3248 load 0.037822 is 12.7% of average load 0.297069 LDB: Average compute 0.010232 is 3.4% of average load 0.297069 LDB: TIME 8655.06 LOAD: AVG 0.297069 MAX 0.325388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8655.06 LOAD: AVG 0.297069 MAX 0.325388 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8655.06 LOAD: AVG 0.297069 MAX 0.313335 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8655.06 LDB: =============== DONE WITH MIGRATION ================ 8655.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 41936500 -202.999 173.796 -13.7726 173.796 -157.565 -207.032 -13.7726 -207.032 463.532 GPRESSURE: 41936500 -215.436 -7.84989 24.6778 234.056 -114.758 -46.2269 -129.687 19.2057 479.933 PRESSAVG: 41936500 -76.3199 70.7185 -27.8837 70.7185 72.9806 16.551 -27.8837 16.551 15.2181 GPRESSAVG: 41936500 -75.5048 72.2946 -31.3393 70.9504 70.0624 15.9496 -28.4018 19.4765 15.9591 TIMING: 41936500 CPU: 8654.18, 0.00847773/step Wall: 8654.18, 0.00847773/step, 18.9889 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41936500 1805.6646 10401.5938 6806.8118 80.6437 -67691.3830 -666.9514 0.0000 0.0000 21809.0648 -27454.5557 308.1949 -49263.6205 -27292.7514 310.1859 34.3227 49.9131 310322.2344 3.9596 3.5056 PRESSURE: 41937000 -35.9551 59.186 67.4031 59.186 -137.549 259.947 67.4031 259.947 231.549 GPRESSURE: 41937000 63.4275 1.05069 64.2589 18.0684 -322.725 297.709 152.119 266.739 322.014 PRESSAVG: 41937000 -141.945 22.6211 92.8503 22.6211 63.8583 19.0891 92.8503 19.0891 -18.2148 GPRESSAVG: 41937000 -140.555 21.559 92.3458 25.9824 64.6876 20.1903 92.431 20.5199 -19.3677 TIMING: 41937000 CPU: 8658.38, 0.00839995/step Wall: 8658.38, 0.00839995/step, 18.8136 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41937000 1872.4684 10283.6864 6893.6091 82.7634 -67892.4216 -548.0276 0.0000 0.0000 21837.7336 -27470.1883 308.6000 -49307.9219 -27307.2731 309.6135 19.3484 20.9054 311485.2817 -32.1003 -31.7450 PRESSURE: 41937500 -3.95111 -93.3644 168.984 -93.3644 -428.592 204.418 168.984 204.418 55.0953 GPRESSURE: 41937500 2.69094 -118.368 163.338 -190.309 -301.095 236.991 198.407 176.933 -25.2006 PRESSAVG: 41937500 -76.2169 -26.4865 68.5129 -26.4865 119.162 62.6845 68.5129 62.6845 -18.1562 GPRESSAVG: 41937500 -74.699 -26.5628 69.0881 -24.888 120.103 62.4466 68.8931 66.1804 -18.1814 TIMING: 41937500 CPU: 8662.56, 0.00837674/step Wall: 8662.56, 0.00837674/step, 18.7604 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41937500 1894.6894 10289.0898 6855.4961 73.3834 -67972.5219 -592.0379 0.0000 0.0000 21925.9066 -27525.9945 309.8461 -49451.9012 -27352.7164 308.9623 -125.8161 -107.8681 311416.3223 8.2630 9.0742 LDB: ============= START OF LOAD BALANCING ============== 8668.16 LDB: ============== END OF LOAD BALANCING =============== 8668.16 LDB: =============== DONE WITH MIGRATION ================ 8668.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8668.5 LDB: Largest compute 2950 load 0.038113 is 12.8% of average load 0.296811 LDB: Average compute 0.010197 is 3.4% of average load 0.296811 LDB: TIME 8668.5 LOAD: AVG 0.296811 MAX 0.321274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8668.51 LOAD: AVG 0.296811 MAX 0.321274 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8668.51 LOAD: AVG 0.296811 MAX 0.31299 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8668.51 LDB: =============== DONE WITH MIGRATION ================ 8668.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41938000 333.723 -241.496 8.69361 -241.496 96.7337 13.2369 8.69361 13.2369 69.6872 GPRESSURE: 41938000 249.476 -145.195 84.2067 -207.563 241.545 -29.3961 104.452 -0.461479 31.8897 PRESSAVG: 41938000 -59.3401 11.7983 82.7812 11.7983 41.5749 0.080245 82.7812 0.080245 32.9806 GPRESSAVG: 41938000 -59.3843 15.2924 81.9181 9.63804 43.0964 -0.615781 80.2985 -3.11438 31.8708 TIMING: 41938000 CPU: 8666.78, 0.00843739/step Wall: 8666.78, 0.00843739/step, 18.8951 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41938000 1849.1980 10375.5092 6802.2260 84.8936 -67806.4604 -536.3661 0.0000 0.0000 21814.9497 -27416.0501 308.2781 -49230.9997 -27243.7852 309.3422 166.7145 174.3036 310479.8503 5.0718 5.1943 PRESSURE: 41938500 -308.795 364.539 -74.4269 364.539 -301.756 309.428 -74.4269 309.428 -621.773 GPRESSURE: 41938500 -285.047 225.277 -99.5557 199.638 -342.63 350.512 -83.5097 340.454 -583.488 PRESSAVG: 41938500 -32.0076 -11.2121 49.4087 -11.2121 60.7075 59.1028 49.4087 59.1028 24.753 GPRESSAVG: 41938500 -32.7778 -9.9382 48.8507 -10.7022 60.5808 59.2313 49.5106 59.0091 24.9627 TIMING: 41938500 CPU: 8671.03, 0.00849426/step Wall: 8671.03, 0.00849426/step, 19.0212 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41938500 1877.0483 10332.2356 6887.3544 66.4664 -67925.5467 -747.2980 0.0000 0.0000 21887.8332 -27621.9069 309.3080 -49509.7400 -27458.7687 309.6876 -410.7744 -403.7217 310503.3585 17.8176 17.5886 PRESSURE: 41939000 -417.452 -364.341 -125.844 -364.341 646.221 -69.6397 -125.844 -69.6397 -499.194 GPRESSURE: 41939000 -285.131 -327.512 -297.149 -399.055 416.103 -268.673 137.114 -15.5243 -362.947 PRESSAVG: 41939000 -75.6624 -11.0262 81.1466 -11.0262 32.42 -6.75366 81.1466 -6.75366 -28.4227 GPRESSAVG: 41939000 -76.8076 -11.1014 82.9094 -9.75484 34.7162 -5.31888 81.5282 -7.23049 -29.8138 TIMING: 41939000 CPU: 8675.31, 0.00856238/step Wall: 8675.31, 0.00856238/step, 19.1726 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41939000 1901.5796 10312.4385 6862.3732 69.5748 -67955.8675 -589.3151 0.0000 0.0000 21859.9404 -27539.2762 308.9139 -49399.2165 -27361.8931 308.8311 -90.1419 -77.3249 310983.0326 -23.8884 -23.9684 PRESSURE: 41939500 -57.5962 147.328 -69.0727 147.328 -339.456 71.2299 -69.0727 71.2299 -146.896 GPRESSURE: 41939500 -79.032 255.637 99.0971 289.942 -342.82 77.7536 62.6786 -93.7624 -61.0676 PRESSAVG: 41939500 -55.2114 -4.09273 40.7508 -4.09273 43.1089 -54.094 40.7508 -54.094 9.31422 GPRESSAVG: 41939500 -54.2432 -3.6041 40.6263 -3.42335 43.1815 -53.0685 42.9292 -50.9435 8.22024 TIMING: 41939500 CPU: 8679.58, 0.00854475/step Wall: 8679.58, 0.00854475/step, 19.1319 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41939500 1871.7970 10523.5382 6859.2282 75.5475 -68023.0920 -597.0228 0.0000 0.0000 21795.4729 -27494.5310 308.0028 -49290.0039 -27327.5404 309.4046 -181.3159 -160.9733 311350.6345 -0.9294 -0.9472 LDB: ============= START OF LOAD BALANCING ============== 8681.82 LDB: ============== END OF LOAD BALANCING =============== 8681.82 LDB: =============== DONE WITH MIGRATION ================ 8681.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8682.16 LDB: Largest compute 128 load 0.039005 is 13.2% of average load 0.295722 LDB: Average compute 0.010178 is 3.4% of average load 0.295722 LDB: TIME 8682.16 LOAD: AVG 0.295722 MAX 0.321999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8682.16 LOAD: AVG 0.295722 MAX 0.321999 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8682.16 LOAD: AVG 0.295722 MAX 0.31185 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8682.16 LDB: =============== DONE WITH MIGRATION ================ 8682.17 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41940000 WRITING COORDINATES TO RESTART FILE AT STEP 41940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41940000 -346.912 3.13284 40.2384 3.13284 131.473 -24.2449 40.2384 -24.2449 -493.386 GPRESSURE: 41940000 -373.36 -178.498 -140.445 332.936 125.082 45.772 20.7493 12.4697 -453.124 PRESSAVG: 41940000 -29.084 -7.52974 -24.6248 -7.52974 38.5182 9.96676 -24.6248 9.96676 -5.66503 GPRESSAVG: 41940000 -29.646 -9.62185 -22.7827 -8.19826 39.5412 10.0027 -26.3493 9.01283 -5.80314 TIMING: 41940000 CPU: 8683.88, 0.00859185/step Wall: 8683.88, 0.00859185/step, 19.2362 hours remaining, 3820.882812 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: 41940000 1875.8903 10234.3001 6824.1609 88.6733 -68116.9006 -557.9219 0.0000 0.0000 21976.5677 -27675.2302 310.5620 -49651.7980 -27506.6373 309.6868 -236.2748 -233.8003 310913.2531 1.2564 1.3640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41940000 PRESSURE: 41940500 -289.486 61.7081 44.5995 61.7081 -215.513 120.814 44.5995 120.814 581.113 GPRESSURE: 41940500 -352.247 109.574 64.5543 31.2496 -74.3054 169.491 5.55157 -37.6207 544.984 PRESSAVG: 41940500 17.07 18.2944 -24.8187 18.2944 42.2245 -23.4758 -24.8187 -23.4758 8.14238 GPRESSAVG: 41940500 15.307 18.9599 -23.7606 16.3148 42.2746 -24.2281 -23.7206 -23.604 7.32287 TIMING: 41940500 CPU: 8688.18, 0.00860718/step Wall: 8688.18, 0.00860718/step, 19.2693 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41940500 1865.6425 10273.1227 6867.8732 70.5637 -68132.4715 -453.4808 0.0000 0.0000 21954.0601 -27554.6901 310.2439 -49508.7502 -27385.2332 310.3041 25.3714 39.4773 310255.8277 22.4789 21.6348 PRESSURE: 41941000 208.489 -33.436 -45.464 -33.436 -78.4192 -185.516 -45.464 -185.516 -329.868 GPRESSURE: 41941000 121.922 -84.4315 -56.8969 -94.0394 -140.763 -43.2749 -20.648 -104.174 -204.292 PRESSAVG: 41941000 -51.4504 -7.46362 -2.36922 -7.46362 51.8039 -33.4922 -2.36922 -33.4922 -49.2491 GPRESSAVG: 41941000 -50.1826 -7.46688 -1.82766 -7.0542 52.8989 -34.0306 -3.12079 -34.5564 -48.5974 TIMING: 41941000 CPU: 8692.46, 0.00854748/step Wall: 8692.46, 0.00854748/step, 19.1345 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41941000 1843.4886 10204.7828 6875.3833 79.4615 -68036.5062 -554.2212 0.0000 0.0000 21907.8752 -27679.7360 309.5912 -49587.6111 -27512.1411 308.7723 -66.5996 -74.3777 310215.7495 -16.2986 -15.2937 LDB: ============= START OF LOAD BALANCING ============== 8695.54 LDB: ============== END OF LOAD BALANCING =============== 8695.54 LDB: =============== DONE WITH MIGRATION ================ 8695.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8695.89 LDB: Largest compute 134 load 0.037147 is 12.5% of average load 0.297295 LDB: Average compute 0.010257 is 3.4% of average load 0.297295 LDB: TIME 8695.89 LOAD: AVG 0.297295 MAX 0.327252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8695.9 LOAD: AVG 0.297295 MAX 0.327252 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8695.9 LOAD: AVG 0.297295 MAX 0.313293 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8695.9 LDB: =============== DONE WITH MIGRATION ================ 8695.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41941500 -41.4656 -159.935 106.116 -159.935 587.109 285.8 106.116 285.8 114.755 GPRESSURE: 41941500 176.831 -165.706 103.638 -253.849 501.568 409.84 0.110234 284.086 95.0478 PRESSAVG: 41941500 -159.093 9.45678 17.008 9.45678 168.577 -40.0901 17.008 -40.0901 1.29503 GPRESSAVG: 41941500 -160.2 11.2301 14.9886 11.4454 169.379 -41.6414 16.967 -39.1899 0.746131 TIMING: 41941500 CPU: 8696.79, 0.0086648/step Wall: 8696.79, 0.0086648/step, 19.3959 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41941500 1906.0678 10463.0241 6848.3537 76.5973 -68164.1676 -458.8410 0.0000 0.0000 21901.1648 -27427.8010 309.4964 -49328.9658 -27268.9154 309.1314 220.1329 257.8156 310201.2957 3.5929 3.3085 PRESSURE: 41942000 -548.042 -264.591 -248.003 -264.591 -99.5107 188.743 -248.003 188.743 -67.5191 GPRESSURE: 41942000 -430.565 -252.518 -239.903 -206.038 -43.7712 252.648 -274.281 279.296 -138.492 PRESSAVG: 41942000 -14.186 -48.7391 65.3917 -48.7391 64.6858 31.341 65.3917 31.341 -33.8579 GPRESSAVG: 41942000 -12.0087 -47.5246 66.416 -49.7455 61.4926 30.8825 65.8773 31.5415 -35.2528 TIMING: 41942000 CPU: 8701.11, 0.00863104/step Wall: 8701.11, 0.00863104/step, 19.3191 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41942000 1824.5266 10396.8810 6850.1970 81.8866 -67971.3923 -659.4681 0.0000 0.0000 22017.6036 -27459.7656 311.1419 -49477.3693 -27280.2143 310.8243 -238.3572 -204.2762 312049.8170 5.5473 4.7437 PRESSURE: 41942500 104.236 140.956 -112.984 140.956 30.0318 -16.1911 -112.984 -16.1911 461.497 GPRESSURE: 41942500 129.599 245.425 93.0705 55.4432 146.515 -62.7944 -119.136 -0.595934 337.537 PRESSAVG: 41942500 -63.4766 -27.3912 28.3265 -27.3912 47.4028 1.30948 28.3265 1.30948 3.89837 GPRESSAVG: 41942500 -64.6934 -25.1734 29.4257 -26.6005 48.5113 1.58351 28.0057 1.73508 5.79207 TIMING: 41942500 CPU: 8705.37, 0.00852715/step Wall: 8705.37, 0.00852715/step, 19.0854 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41942500 1843.1380 10394.3791 6850.5135 82.6030 -67796.2189 -619.6544 0.0000 0.0000 21806.3757 -27438.8641 308.1569 -49245.2398 -27265.7513 309.7112 198.5883 204.5501 311512.3407 -4.0585 -3.4633 LDB: ============= START OF LOAD BALANCING ============== 8709.31 LDB: ============== END OF LOAD BALANCING =============== 8709.31 LDB: =============== DONE WITH MIGRATION ================ 8709.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8709.66 LDB: Largest compute 138 load 0.040046 is 13.3% of average load 0.301466 LDB: Average compute 0.010204 is 3.4% of average load 0.301466 LDB: TIME 8709.66 LOAD: AVG 0.301466 MAX 0.327411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8709.66 LOAD: AVG 0.301466 MAX 0.327411 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8709.66 LOAD: AVG 0.301466 MAX 0.317627 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8709.67 LDB: =============== DONE WITH MIGRATION ================ 8709.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41943000 -193.024 5.33648 72.6016 5.33648 -173.501 -228.331 72.6016 -228.331 -244.174 GPRESSURE: 41943000 -126.01 153.441 48.9459 -3.12148 -171.575 -441.475 -72.5323 108.086 -231.985 PRESSAVG: 41943000 -23.9659 16.7853 52.6801 16.7853 44.1162 -7.28727 52.6801 -7.28727 -21.8258 GPRESSAVG: 41943000 -24.3897 15.7146 53.7633 17.22 43.5447 -5.64967 52.9099 -7.04777 -22.783 TIMING: 41943000 CPU: 8709.64, 0.00853853/step Wall: 8709.64, 0.00853853/step, 19.1097 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41943000 1907.7932 10390.6611 6813.1782 81.8964 -67608.4189 -819.1194 0.0000 0.0000 22017.4956 -27216.5138 311.1403 -49234.0094 -27039.3839 310.6602 -203.5662 -176.5237 311806.8781 -0.5585 -1.2093 PRESSURE: 41943500 358.7 -114.191 174.315 -114.191 -119.391 -106.89 174.315 -106.89 -352.9 GPRESSURE: 41943500 318.787 -112.982 327.867 45.4616 -126.299 -244.455 202.853 -142.004 -311.979 PRESSAVG: 41943500 -16.9314 -8.62023 14.8808 -8.62023 21.9344 -18.3463 14.8808 -18.3463 22.0636 GPRESSAVG: 41943500 -15.9938 -9.74451 14.8262 -6.20749 24.7278 -20.0506 15.2098 -18.8483 21.6471 TIMING: 41943500 CPU: 8713.89, 0.00851137/step Wall: 8713.89, 0.00851137/step, 19.0477 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41943500 1842.3654 10379.0214 6823.1529 85.4869 -67630.1985 -684.0649 0.0000 0.0000 21924.9222 -27259.3146 309.8321 -49184.2368 -27082.1197 310.6147 -37.8636 -39.8302 312329.3998 9.0222 10.1270 PRESSURE: 41944000 433.555 -164.876 -59.7013 -164.876 -115.571 -103.803 -59.7013 -103.803 -147.183 GPRESSURE: 41944000 423.416 150.384 -12.1695 -309.751 39.0083 -82.4088 30.0071 -208.385 -303.004 PRESSAVG: 41944000 -15.0655 8.40679 9.23278 8.40679 -15.1165 16.4942 9.23278 16.4942 -29.3446 GPRESSAVG: 41944000 -13.4115 11.5915 8.26698 5.90192 -16.859 16.6748 9.19575 16.4599 -29.8106 TIMING: 41944000 CPU: 8718.11, 0.00843226/step Wall: 8718.11, 0.00843226/step, 18.8695 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41944000 1804.1546 10415.9393 6921.7174 78.1080 -67850.0070 -653.1669 0.0000 0.0000 22187.6146 -27095.6399 313.5444 -49283.2545 -26919.6203 312.0685 56.9338 53.1401 310685.1181 -19.8422 -20.0270 LDB: ============= START OF LOAD BALANCING ============== 8722.9 LDB: ============== END OF LOAD BALANCING =============== 8722.9 LDB: =============== DONE WITH MIGRATION ================ 8722.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8723.25 LDB: Largest compute 138 load 0.041465 is 13.6% of average load 0.304026 LDB: Average compute 0.010195 is 3.4% of average load 0.304026 LDB: TIME 8723.25 LOAD: AVG 0.304026 MAX 0.335312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8723.26 LOAD: AVG 0.304026 MAX 0.335312 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8723.26 LOAD: AVG 0.304026 MAX 0.320336 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8723.26 LDB: =============== DONE WITH MIGRATION ================ 8723.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41944500 -533.107 -18.0865 44.4568 -18.0865 186.372 -322.847 44.4568 -322.847 -147.438 GPRESSURE: 41944500 -410.123 40.787 -14.5852 -2.89606 61.0697 -256.326 223.852 -202.978 -55.5407 PRESSAVG: 41944500 21.6006 -51.8176 -3.35102 -51.8176 9.14282 -78.3046 -3.35102 -78.3046 -9.92407 GPRESSAVG: 41944500 21.5357 -52.7468 -6.28165 -51.2311 9.03137 -76.5261 -2.34677 -81.3649 -8.93093 TIMING: 41944500 CPU: 8722.39, 0.00856458/step Wall: 8722.39, 0.00856458/step, 19.1644 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41944500 1884.9418 10350.5547 6856.3077 75.8622 -67768.2179 -578.5555 0.0000 0.0000 22232.7473 -26946.3596 314.1822 -49179.1069 -26775.9238 312.3372 -164.7243 -134.8647 312168.3015 6.9398 7.2120 WRITING COORDINATES TO DCD FILE AT STEP 41945000 WRITING COORDINATES TO RESTART FILE AT STEP 41945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41945000 162.878 93.0215 -126.263 93.0215 430.745 166.37 -126.263 166.37 -972.082 GPRESSURE: 41945000 235.673 -90.6286 -129.59 325.811 389.143 166.436 -80.4822 252.075 -967.334 PRESSAVG: 41945000 -13.8651 25.4768 -14.399 25.4768 101.578 -46.8707 -14.399 -46.8707 -7.33717 GPRESSAVG: 41945000 -17.4055 23.5829 -14.8836 25.0148 100.96 -50.1433 -17.9426 -46.8901 -7.25192 TIMING: 41945000 CPU: 8726.67, 0.00855212/step Wall: 8726.67, 0.00855212/step, 19.1354 hours remaining, 3820.882812 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: 41945000 1867.9071 10470.9050 6922.9533 77.9398 -68157.9933 -265.0025 0.0000 0.0000 22240.8052 -26842.4856 314.2960 -49083.2907 -26662.9126 311.8919 -126.1528 -114.1727 311948.1337 26.7920 25.4342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41945000 PRESSURE: 41945500 54.6085 -6.27423 227.875 -6.27423 -41.7783 -201.458 227.875 -201.458 790.836 GPRESSURE: 41945500 56.7001 40.4332 189.422 -82.2314 -37.7703 -192.503 53.7207 -120.561 772.996 PRESSAVG: 41945500 -0.000259317 14.8854 -33.7283 14.8854 -28.0951 24.7667 -33.7283 24.7667 5.93687 GPRESSAVG: 41945500 -1.24283 16.7154 -33.1968 13.2704 -29.9273 23.8048 -32.349 25.1205 6.44754 TIMING: 41945500 CPU: 8730.95, 0.00856153/step Wall: 8730.95, 0.00856153/step, 19.1552 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41945500 1936.9676 10360.5606 6877.5120 83.3185 -67993.1438 -435.8978 0.0000 0.0000 22025.6019 -27145.0812 311.2549 -49170.6830 -26969.5808 311.9923 267.8889 263.9754 311158.0528 -7.3861 -8.2409 LDB: ============= START OF LOAD BALANCING ============== 8736.59 LDB: ============== END OF LOAD BALANCING =============== 8736.59 LDB: =============== DONE WITH MIGRATION ================ 8736.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8736.94 LDB: Largest compute 2951 load 0.039535 is 13.0% of average load 0.304238 LDB: Average compute 0.010212 is 3.4% of average load 0.304238 LDB: TIME 8736.95 LOAD: AVG 0.304238 MAX 0.331196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8736.95 LOAD: AVG 0.304238 MAX 0.331196 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8736.95 LOAD: AVG 0.304238 MAX 0.320576 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8736.95 LDB: =============== DONE WITH MIGRATION ================ 8736.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41946000 -224.92 -221.122 115.005 -221.122 -93.8984 -123.056 115.005 -123.056 413.952 GPRESSURE: 41946000 -43.931 -3.07952 -112.873 -261.098 -94.576 22.6947 196.511 -332.984 378.581 PRESSAVG: 41946000 -59.2948 80.1612 -15.962 80.1612 0.807039 -44.0966 -15.962 -44.0966 -26.3217 GPRESSAVG: 41946000 -59.1076 81.0964 -16.8883 81.2946 1.12465 -42.7007 -17.2905 -45.1822 -26.7928 TIMING: 41946000 CPU: 8735.23, 0.00856776/step Wall: 8735.23, 0.00856776/step, 19.168 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41946000 1942.4198 10444.2839 6868.4355 76.8119 -67481.7233 -648.5263 0.0000 0.0000 21936.0904 -26862.2081 309.9900 -48798.2984 -26695.9197 311.6304 31.7111 80.0245 311886.8503 -28.2698 -28.2586 PRESSURE: 41946500 -121.11 547.912 34.2871 547.912 322.668 -45.1602 34.2871 -45.1602 207.34 GPRESSURE: 41946500 -141.142 564.788 -119.448 593.222 239.367 -32.9062 230.91 45.6069 299.486 PRESSAVG: 41946500 -68.8658 15.901 40.2979 15.901 22.1174 -25.9302 40.2979 -25.9302 0.605488 GPRESSAVG: 41946500 -69.671 18.8361 40.1399 16.8452 22.5923 -26.762 39.3487 -24.5411 -0.991017 TIMING: 41946500 CPU: 8739.51, 0.00855453/step Wall: 8739.51, 0.00855453/step, 19.1372 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41946500 1879.0695 10392.7026 6881.0291 80.0493 -67343.3524 -720.1286 0.0000 0.0000 22045.7822 -26784.8483 311.5401 -48830.6305 -26616.1043 312.9500 136.2994 132.5700 312388.2348 -15.3810 -16.0233 PRESSURE: 41947000 654.564 -169.7 299.176 -169.7 -82.4359 -248.005 299.176 -248.005 -301.123 GPRESSURE: 41947000 543.274 46.4944 131.826 -148.057 -31.0407 -134.447 183.208 -86.9829 -131.535 PRESSAVG: 41947000 -33.2482 31.0875 -2.17534 31.0875 25.5119 16.8487 -2.17534 16.8487 10.5086 GPRESSAVG: 41947000 -34.9241 30.891 -2.60146 29.9412 25.1856 16.3448 -1.03294 19.3286 12.2308 TIMING: 41947000 CPU: 8743.76, 0.0084934/step Wall: 8743.76, 0.0084934/step, 18.9993 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41947000 1881.5526 10334.6512 6912.3297 91.5607 -67771.2502 -612.8275 0.0000 0.0000 22002.8679 -27161.1156 310.9336 -49163.9834 -26991.0164 311.9129 90.3350 126.8994 312075.1677 0.9241 0.8308 PRESSURE: 41947500 -523.126 -30.4575 197.537 -30.4575 -640.017 -69.6345 197.537 -69.6345 -460.279 GPRESSURE: 41947500 -448.054 25.6806 267.767 128.926 -647.181 -262.798 206.308 -47.9473 -404.469 PRESSAVG: 41947500 18.4399 69.6585 56.8451 69.6585 -29.966 -79.001 56.8451 -79.001 -9.91888 GPRESSAVG: 41947500 20.0921 70.8371 55.688 68.1946 -29.3233 -77.7581 56.6219 -80.2982 -10.1105 TIMING: 41947500 CPU: 8748.01, 0.00850162/step Wall: 8748.01, 0.00850162/step, 19.0165 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41947500 1873.8578 10368.0526 6895.8289 69.5921 -67698.4713 -625.3154 0.0000 0.0000 21911.2990 -27205.1563 309.6396 -49116.4553 -27032.0389 309.8089 -541.1409 -499.9014 312007.9174 -7.1483 -6.4472 LDB: ============= START OF LOAD BALANCING ============== 8750.24 LDB: ============== END OF LOAD BALANCING =============== 8750.24 LDB: =============== DONE WITH MIGRATION ================ 8750.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8750.59 LDB: Largest compute 130 load 0.038776 is 12.9% of average load 0.300690 LDB: Average compute 0.010190 is 3.4% of average load 0.300690 LDB: TIME 8750.59 LOAD: AVG 0.30069 MAX 0.328721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8750.59 LOAD: AVG 0.30069 MAX 0.328721 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8750.59 LOAD: AVG 0.30069 MAX 0.316849 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8750.6 LDB: =============== DONE WITH MIGRATION ================ 8750.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41948000 -134.692 -350.321 -250.088 -350.321 -278.74 -135.759 -250.088 -135.759 516.001 GPRESSURE: 41948000 -352.898 -205.295 -65.1905 -243.432 123.496 -141.562 -244.149 -313.498 327.621 PRESSAVG: 41948000 -62.5543 45.4987 11.2498 45.4987 16.3785 -1.57739 11.2498 -1.57739 -21.6262 GPRESSAVG: 41948000 -64.1103 45.7569 11.8587 43.0364 16.6406 -1.78606 9.90824 -0.835789 -19.3338 TIMING: 41948000 CPU: 8752.28, 0.00853839/step Wall: 8752.28, 0.00853839/step, 19.0975 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41948000 1864.7425 10369.4272 6854.7659 82.9267 -67925.3995 -562.4964 0.0000 0.0000 22076.5585 -27239.4751 311.9750 -49316.0336 -27070.1016 309.9890 34.1896 32.7398 310272.2333 -22.6007 -22.2678 PRESSURE: 41948500 -3.11286 -247.315 63.4931 -247.315 415.838 100.328 63.4931 100.328 14.8766 GPRESSURE: 41948500 -33.2474 -186.832 93.1253 -224.265 422.628 66.2888 81.3557 166.629 35.5489 PRESSAVG: 41948500 -76.2413 -12.1832 14.0165 -12.1832 62.7941 40.9123 14.0165 40.9123 -31.8751 GPRESSAVG: 41948500 -76.8429 -11.9951 12.1011 -11.6316 61.457 40.9667 13.1542 41.7973 -31.0527 TIMING: 41948500 CPU: 8756.59, 0.0086256/step Wall: 8756.59, 0.0086256/step, 19.2914 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41948500 1815.1488 10319.6025 6898.8414 72.9073 -68047.4901 -576.1877 0.0000 0.0000 22144.2187 -27372.9592 312.9311 -49517.1779 -27202.7019 310.8026 142.5338 141.6431 309342.3590 -15.1074 -15.4795 PRESSURE: 41949000 -71.8274 -118.258 -454.219 -118.258 349.903 75.8579 -454.219 75.8579 111.969 GPRESSURE: 41949000 -72.1485 -146.288 -292.972 -211.687 322.484 87.2573 -140.317 137.726 173.071 PRESSAVG: 41949000 -119.961 45.3934 -25.0886 45.3934 105.165 -54.3237 -25.0886 -54.3237 -7.06159 GPRESSAVG: 41949000 -120.11 44.0959 -26.043 45.693 106.091 -54.1731 -24.5087 -54.0446 -6.39196 TIMING: 41949000 CPU: 8760.92, 0.0086543/step Wall: 8760.92, 0.0086543/step, 19.3544 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41949000 1904.5635 10416.1718 6920.3166 74.1616 -67696.1334 -660.6344 0.0000 0.0000 21947.8251 -27093.7293 310.1558 -49041.5544 -26913.2899 310.6721 130.0150 141.1354 309944.4262 -7.2858 -6.8036 LDB: ============= START OF LOAD BALANCING ============== 8764.03 LDB: ============== END OF LOAD BALANCING =============== 8764.03 LDB: =============== DONE WITH MIGRATION ================ 8764.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8764.38 LDB: Largest compute 134 load 0.036850 is 12.3% of average load 0.298703 LDB: Average compute 0.010252 is 3.4% of average load 0.298703 LDB: TIME 8764.38 LOAD: AVG 0.298703 MAX 0.326192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8764.38 LOAD: AVG 0.298703 MAX 0.326192 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8764.39 LOAD: AVG 0.298703 MAX 0.314836 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8764.39 LDB: =============== DONE WITH MIGRATION ================ 8764.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 41949500 86.8526 451.453 -173.571 451.453 -68.8808 -219.838 -173.571 -219.838 81.3792 GPRESSURE: 41949500 178.57 462.473 -215.16 407.226 -150.179 -44.8168 -118.53 -64.9171 173.48 PRESSAVG: 41949500 -32.6824 38.9076 9.75199 38.9076 92.487 -44.9662 9.75199 -44.9662 5.30418 GPRESSAVG: 41949500 -31.8836 40.9393 10.4551 36.6211 91.8046 -44.0405 9.93428 -47.8215 5.74221 TIMING: 41949500 CPU: 8765.2, 0.00856338/step Wall: 8765.2, 0.00856338/step, 19.1499 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41949500 1883.3962 10321.1809 6904.4103 85.5801 -67913.3295 -534.0677 0.0000 0.0000 22268.2853 -26984.5443 314.6844 -49252.8296 -26808.2643 311.8936 33.1170 67.2904 310264.7484 21.7029 21.8878 WRITING COORDINATES TO DCD FILE AT STEP 41950000 WRITING COORDINATES TO RESTART FILE AT STEP 41950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41950000 -475.707 -164.185 101.075 -164.185 -230.032 34.5449 101.075 34.5449 -462.604 GPRESSURE: 41950000 -339.024 -244.009 151.887 -295.509 -209.225 -40.0898 -26.5785 2.58982 -563.72 PRESSAVG: 41950000 -47.53 31.41 44.1976 31.41 20.0156 -94.8025 44.1976 -94.8025 15.8019 GPRESSAVG: 41950000 -48.0899 31.2755 44.0624 31.772 21.7198 -95.4874 44.7311 -93.584 14.7824 TIMING: 41950000 CPU: 8769.51, 0.00861506/step Wall: 8769.51, 0.00861506/step, 19.2642 hours remaining, 3820.882812 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: 41950000 1896.1788 10175.0574 6904.6553 89.5030 -67685.0075 -682.2085 0.0000 0.0000 22106.4708 -27195.3506 312.3977 -49301.8215 -27020.1993 311.0549 -389.4477 -370.6562 310204.9376 -3.9042 -3.8626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41950000 PRESSURE: 41950500 96.6973 154.958 81.5737 154.958 661.169 -397.764 81.5737 -397.764 506.226 GPRESSURE: 41950500 313.489 73.1286 117.015 116.609 648.816 -380.499 187.077 -452.897 387.453 PRESSAVG: 41950500 -30.0174 34.5281 12.3028 34.5281 -23.1479 -98.7128 12.3028 -98.7128 19.68 GPRESSAVG: 41950500 -29.7775 37.0587 12.9938 32.0894 -22.2146 -99.1244 11.4196 -98.4339 18.1868 TIMING: 41950500 CPU: 8773.76, 0.00850594/step Wall: 8773.76, 0.00850594/step, 19.019 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41950500 1868.9705 10434.5484 6896.0427 74.0699 -67946.5240 -400.0877 0.0000 0.0000 21651.9377 -27421.0425 305.9745 -49072.9802 -27249.8350 310.5260 421.3643 449.9195 310259.7775 -11.1618 -11.2684 LDB: ============= START OF LOAD BALANCING ============== 8777.7 LDB: ============== END OF LOAD BALANCING =============== 8777.7 LDB: =============== DONE WITH MIGRATION ================ 8777.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8778.05 LDB: Largest compute 134 load 0.039721 is 13.0% of average load 0.305526 LDB: Average compute 0.010234 is 3.3% of average load 0.305526 LDB: TIME 8778.05 LOAD: AVG 0.305526 MAX 0.341153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8778.06 LOAD: AVG 0.305526 MAX 0.341153 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8778.06 LOAD: AVG 0.305526 MAX 0.321929 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8778.06 LDB: =============== DONE WITH MIGRATION ================ 8778.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41951000 -107.69 -8.27773 -443.368 -8.27773 -67.2464 -82.3478 -443.368 -82.3478 187.047 GPRESSURE: 41951000 -148.189 125.726 -483.082 -83.0625 -56.6606 -107.904 -519.701 -27.5539 282.244 PRESSAVG: 41951000 -15.7863 25.0518 24.4712 25.0518 37.6399 -24.3793 24.4712 -24.3793 21.5502 GPRESSAVG: 41951000 -14.7482 23.9521 24.5931 25.0724 37.6528 -23.1473 23.2044 -25.341 20.4399 TIMING: 41951000 CPU: 8778.04, 0.00855994/step Wall: 8778.04, 0.00855994/step, 19.1386 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41951000 1913.5639 10340.6620 6871.8740 69.8217 -67697.3831 -672.2773 0.0000 0.0000 21820.9512 -27352.7876 308.3629 -49173.7388 -27186.1833 308.9399 4.0366 25.7982 311310.1972 14.4679 14.4482 PRESSURE: 41951500 -250.903 -104.186 -134.622 -104.186 -613.256 -55.0523 -134.622 -55.0523 267.697 GPRESSURE: 41951500 -227.579 -43.0798 -164.067 -76.2336 -501.781 -74.7036 -162.725 -30.9062 112.853 PRESSAVG: 41951500 -89.5088 20.5411 -43.8295 20.5411 122.996 -5.09683 -43.8295 -5.09683 -28.052 GPRESSAVG: 41951500 -90.0146 19.947 -45.828 21.3089 122.3 -3.98867 -44.0592 -5.4361 -27.8698 TIMING: 41951500 CPU: 8782.28, 0.00848393/step Wall: 8782.28, 0.00848393/step, 18.9675 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41951500 1857.0823 10366.1949 6910.3483 75.8980 -67852.3088 -690.6442 0.0000 0.0000 21900.2678 -27433.1617 309.4837 -49333.4295 -27269.8521 309.7195 -198.8209 -205.5021 311394.2427 1.8118 1.4718 PRESSURE: 41952000 -133.091 160.309 34.1992 160.309 -137.509 92.073 34.1992 92.073 -215.954 GPRESSURE: 41952000 -110.675 -64.762 -73.1888 235.207 -20.0811 59.9254 -231.105 -140.475 -310.537 PRESSAVG: 41952000 -19.4771 -26.9587 1.66103 -26.9587 65.6491 -46.3868 1.66103 -46.3868 -13.2742 GPRESSAVG: 41952000 -18.7696 -27.7835 1.39904 -24.6452 64.8136 -47.0253 1.70468 -46.4336 -11.3438 TIMING: 41952000 CPU: 8786.56, 0.00855384/step Wall: 8786.56, 0.00855385/step, 19.1226 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41952000 1876.1588 10287.5663 6875.1176 78.2804 -67640.4920 -672.2530 0.0000 0.0000 21966.3462 -27229.2757 310.4175 -49195.6219 -27052.3860 309.5931 -162.1851 -147.0980 310580.6384 10.9659 11.5667 LDB: ============= START OF LOAD BALANCING ============== 8791.39 LDB: ============== END OF LOAD BALANCING =============== 8791.39 LDB: =============== DONE WITH MIGRATION ================ 8791.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8791.73 LDB: Largest compute 1646 load 0.037550 is 12.6% of average load 0.298673 LDB: Average compute 0.010250 is 3.4% of average load 0.298673 LDB: TIME 8791.73 LOAD: AVG 0.298673 MAX 0.327908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8791.73 LOAD: AVG 0.298673 MAX 0.327908 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8791.74 LOAD: AVG 0.298673 MAX 0.314647 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8791.74 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8791.74 PRESSURE: 41952500 325.73 380.274 259.461 380.274 -114.158 216.254 259.461 216.254 199.122 GPRESSURE: 41952500 329.861 216.433 351.37 307.818 -64.3378 60.3652 150.737 158.593 217.938 PRESSAVG: 41952500 -25.3929 -21.468 -21.1775 -21.468 -23.2997 -35.4745 -21.1775 -35.4745 25.9713 GPRESSAVG: 41952500 -24.6184 -22.2568 -20.016 -23.6727 -22.5735 -36.1679 -21.2023 -35.976 25.2933 TIMING: 41952500 CPU: 8790.86, 0.00859861/step Wall: 8790.86, 0.00859861/step, 19.2215 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41952500 1856.4416 10392.7449 6846.3840 80.1823 -67731.4586 -625.7508 0.0000 0.0000 21842.3830 -27339.0735 308.6657 -49181.4565 -27166.2196 309.7094 136.8980 161.1537 309491.9170 -7.5738 -7.2995 PRESSURE: 41953000 -6.61483 -436.028 -41.2112 -436.028 -421.554 -378.454 -41.2112 -378.454 -297.218 GPRESSURE: 41953000 97.2785 -401.432 -95.0436 -368.461 -374.761 -282.868 -42.2993 -415.471 -317.581 PRESSAVG: 41953000 61.1641 -78.2185 -3.7734 -78.2185 -14.2556 -114.219 -3.7734 -114.219 -17.1267 GPRESSAVG: 41953000 61.1572 -78.8886 -4.18871 -79.3296 -13.9653 -113.027 -3.3784 -115.015 -17.1405 TIMING: 41953000 CPU: 8795.06, 0.00841282/step Wall: 8795.06, 0.00841282/step, 18.805 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41953000 1854.3812 10547.6046 6842.2761 75.7112 -67793.1636 -706.5431 0.0000 0.0000 21891.9710 -27287.7626 309.3665 -49179.7336 -27112.3372 309.7027 -241.7956 -198.3546 310312.3702 9.9273 10.0171 PRESSURE: 41953500 -289.311 158.797 -229.743 158.797 60.0912 -213.559 -229.743 -213.559 45.7608 GPRESSURE: 41953500 -256.076 142.479 -292.374 -69.4917 39.477 -158.519 -194.172 -232.453 70.7383 PRESSAVG: 41953500 -111.034 -55.2344 -80.3426 -55.2344 47.4126 -38.0966 -80.3426 -38.0966 -25.7919 GPRESSAVG: 41953500 -111.821 -54.3871 -80.1869 -55.5343 48.1412 -39.6165 -79.8718 -35.0831 -26.4476 TIMING: 41953500 CPU: 8799.35, 0.00857408/step Wall: 8799.35, 0.00857408/step, 19.1643 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41953500 1887.1341 10271.1822 6861.9796 88.5448 -67915.2718 -648.3055 0.0000 0.0000 21838.1146 -27616.6219 308.6054 -49454.7365 -27445.1751 309.6979 -61.1530 -48.6202 310497.5778 -29.8044 -30.0426 LDB: ============= START OF LOAD BALANCING ============== 8804.99 LDB: ============== END OF LOAD BALANCING =============== 8804.99 LDB: =============== DONE WITH MIGRATION ================ 8805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8805.34 LDB: Largest compute 138 load 0.036862 is 12.3% of average load 0.298627 LDB: Average compute 0.010186 is 3.4% of average load 0.298627 LDB: TIME 8805.35 LOAD: AVG 0.298627 MAX 0.331178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8805.35 LOAD: AVG 0.298627 MAX 0.331178 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8805.35 LOAD: AVG 0.298627 MAX 0.314769 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8805.35 LDB: =============== DONE WITH MIGRATION ================ 8805.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 41954000 120.908 47.7831 575.642 47.7831 568.896 166.097 575.642 166.097 305.413 GPRESSURE: 41954000 213.718 97.8787 579.256 -51.5195 493.499 65.3853 383.479 -69.7435 377.925 PRESSAVG: 41954000 -1.35424 46.0734 -19.3809 46.0734 -23.8634 37.2753 -19.3809 37.2753 -5.34628 GPRESSAVG: 41954000 -1.23547 46.8424 -20.6663 47.664 -25.0293 35.9962 -22.0437 36.3139 -4.89591 TIMING: 41954000 CPU: 8803.62, 0.00854566/step Wall: 8803.62, 0.00854566/step, 19.0995 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41954000 1851.8971 10331.5298 6821.2938 78.5445 -68018.6425 -357.6202 0.0000 0.0000 21758.2978 -27534.6998 307.4775 -49292.9975 -27366.8106 308.0731 331.7390 361.7141 311744.4980 -10.1880 -10.3869 PRESSURE: 41954500 413.677 523.386 -247.424 523.386 642.967 -171.645 -247.424 -171.645 101.869 GPRESSURE: 41954500 468.621 413.724 -233.739 514.75 529.747 -133.151 -297.615 -356.829 214.936 PRESSAVG: 41954500 -31.1376 18.7076 18.4918 18.7076 23.6796 -27.9539 18.4918 -27.9539 -5.35481 GPRESSAVG: 41954500 -30.6958 18.2351 18.6406 17.2898 22.8973 -28.6465 17.6343 -28.0758 -6.00811 TIMING: 41954500 CPU: 8807.87, 0.00849738/step Wall: 8807.87, 0.00849738/step, 18.9905 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41954500 1851.6752 10263.8320 6878.2197 93.0140 -67699.1988 -535.8024 0.0000 0.0000 21863.9406 -27284.3198 308.9704 -49148.2604 -27119.6248 310.0878 386.1710 404.4346 310000.3990 -4.2709 -4.6022 PRESSURE: 41955000 139.552 41.1038 7.49614 41.1038 291.842 150.897 7.49614 150.897 -454.878 GPRESSURE: 41955000 155.73 -133.165 176.176 201.766 364.928 262.806 -58.92 8.88223 -503.214 PRESSAVG: 41955000 -39.9728 -76.6194 24.789 -76.6194 34.6704 -37.0413 24.789 -37.0413 -18.1989 GPRESSAVG: 41955000 -41.1284 -76.2971 26.417 -74.0684 35.6106 -36.0569 23.1345 -36.8006 -17.9456 TIMING: 41955000 CPU: 8812.14, 0.00853544/step Wall: 8812.14, 0.00853544/step, 19.0743 hours remaining, 3820.882812 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: 41955000 1866.4468 10412.9442 6816.6647 75.1238 -67819.1054 -647.7802 0.0000 0.0000 21957.2068 -27338.4995 310.2884 -49295.7062 -27173.4402 309.9816 -7.8280 5.8144 310107.1682 -7.8338 -7.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41955000 WRITING COORDINATES TO DCD FILE AT STEP 41955000 WRITING COORDINATES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41955500 -587.97 25.8332 -175.911 25.8332 29.6814 -183.059 -175.911 -183.059 56.6185 GPRESSURE: 41955500 -582.24 92.2447 52.7589 -7.39873 91.4589 18.8124 -197.072 -25.5889 11.3864 PRESSAVG: 41955500 -19.7418 -22.3608 1.77796 -22.3608 29.9455 3.80232 1.77796 3.80232 -7.36306 GPRESSAVG: 41955500 -19.7455 -21.6541 -0.427448 -21.93 28.8445 4.33373 3.75403 4.33584 -8.35286 TIMING: 41955500 CPU: 8816.41, 0.00853895/step Wall: 8816.41, 0.00853895/step, 19.081 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41955500 1798.2362 10471.2377 6887.8931 83.4424 -67740.4522 -764.3934 0.0000 0.0000 21978.0387 -27285.9975 310.5828 -49264.0362 -27107.9801 310.2088 -167.2234 -159.7983 310136.6179 0.9469 0.2487 LDB: ============= START OF LOAD BALANCING ============== 8818.65 LDB: ============== END OF LOAD BALANCING =============== 8818.65 LDB: =============== DONE WITH MIGRATION ================ 8818.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8819 LDB: Largest compute 2960 load 0.037529 is 12.6% of average load 0.297863 LDB: Average compute 0.010226 is 3.4% of average load 0.297863 LDB: TIME 8819 LOAD: AVG 0.297863 MAX 0.332692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8819 LOAD: AVG 0.297863 MAX 0.332692 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8819 LOAD: AVG 0.297863 MAX 0.31383 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8819.01 LDB: =============== DONE WITH MIGRATION ================ 8819.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41956000 254.643 177.399 190.415 177.399 290.852 -136.322 190.415 -136.322 -320.942 GPRESSURE: 41956000 392.244 84.2315 251.643 230.651 248.589 -101.943 48.2897 45.1586 -355.043 PRESSAVG: 41956000 -91.0151 -53.3507 28.1983 -53.3507 15.3053 10.3356 28.1983 10.3356 -38.9881 GPRESSAVG: 41956000 -90.4619 -54.7731 26.4819 -51.7308 14.1338 8.64021 28.0712 10.1385 -38.4229 TIMING: 41956000 CPU: 8820.69, 0.00856712/step Wall: 8820.69, 0.00856712/step, 19.1428 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41956000 1906.5539 10417.1053 6842.1619 79.5573 -67861.5666 -508.5864 0.0000 0.0000 21759.4236 -27365.3510 307.4934 -49124.7745 -27203.1209 310.7382 74.8509 95.2633 310915.4426 -38.2326 -38.2503 PRESSURE: 41956500 461.264 3.41631 191.567 3.41631 472.886 -201.95 191.567 -201.95 131.11 GPRESSURE: 41956500 433.989 371.028 145.233 44.538 529.317 -22.9695 138.547 -225.592 185.67 PRESSAVG: 41956500 -6.2198 9.46318 61.2189 9.46318 -0.487154 -48.6852 61.2189 -48.6852 -6.0021 GPRESSAVG: 41956500 -5.83384 10.7842 61.0851 8.40705 1.29723 -48.8236 62.6114 -48.3803 -6.31787 TIMING: 41956500 CPU: 8824.93, 0.00846677/step Wall: 8824.93, 0.00846677/step, 18.9174 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41956500 1833.2682 10386.4851 6877.7864 67.7959 -67694.9275 -486.1229 0.0000 0.0000 21977.9044 -27037.8105 310.5809 -49015.7149 -26863.1173 310.7759 355.0867 382.9920 311760.1811 -4.2364 -3.6182 PRESSURE: 41957000 -507.072 580.969 549.128 580.969 -20.0143 -218.279 549.128 -218.279 177.493 GPRESSURE: 41957000 -403.069 598.982 643.746 427.315 22.5843 -426.469 603.165 -207.381 75.7219 PRESSAVG: 41957000 -79.4916 28.0793 -5.06545 28.0793 124.012 -36.3309 -5.06545 -36.3309 24.0289 GPRESSAVG: 41957000 -81.1698 27.8365 -5.13519 29.2325 121.884 -36.6837 -6.10903 -35.3007 25.102 TIMING: 41957000 CPU: 8829.18, 0.00850048/step Wall: 8829.18, 0.00850048/step, 18.9915 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41957000 1925.5955 10386.7891 6932.4793 83.4372 -67711.1228 -507.5680 0.0000 0.0000 22165.7173 -26724.6724 313.2349 -48890.3896 -26552.6929 312.5036 -116.5308 -101.5877 311709.8507 22.8496 21.9388 LDB: ============= START OF LOAD BALANCING ============== 8832.28 LDB: ============== END OF LOAD BALANCING =============== 8832.28 LDB: =============== DONE WITH MIGRATION ================ 8832.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8832.62 LDB: Largest compute 2951 load 0.039438 is 13.3% of average load 0.296767 LDB: Average compute 0.010207 is 3.4% of average load 0.296767 LDB: TIME 8832.62 LOAD: AVG 0.296767 MAX 0.321238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8832.62 LOAD: AVG 0.296767 MAX 0.321238 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8832.62 LOAD: AVG 0.296767 MAX 0.31273 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8832.63 LDB: =============== DONE WITH MIGRATION ================ 8832.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41957500 52.0349 240.298 -105.252 240.298 246.552 443.724 -105.252 443.724 292.26 GPRESSURE: 41957500 83.3262 187.722 -160.212 182.452 489.353 396.529 15.3966 422.276 86.801 PRESSAVG: 41957500 -19.6288 14.4441 35.6997 14.4441 54.5352 23.2903 35.6997 23.2903 12.4365 GPRESSAVG: 41957500 -19.5485 17.0736 37.0559 11.4407 56.4891 24.7501 35.301 26.842 14.4352 TIMING: 41957500 CPU: 8833.44, 0.00852486/step Wall: 8833.44, 0.00852486/step, 19.0448 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41957500 1887.1043 10371.0891 6872.7543 87.9440 -67917.5871 -572.6417 0.0000 0.0000 22110.4398 -27160.8973 312.4538 -49271.3371 -26992.5269 311.7929 196.9490 219.8268 309535.1055 15.7809 17.1253 PRESSURE: 41958000 -80.4904 288.266 9.84573 288.266 60.019 -238.137 9.84573 -238.137 29.5045 GPRESSURE: 41958000 91.9184 177.088 -86.4316 240.288 18.0294 -158.572 -163.477 -192.595 84.1785 PRESSAVG: 41958000 -40.8355 36.2186 68.8723 36.2186 39.7784 -17.2033 68.8723 -17.2033 13.2887 GPRESSAVG: 41958000 -42.1248 34.3231 67.2219 36.5976 39.6424 -18.4528 70.4475 -14.1361 15.2609 TIMING: 41958000 CPU: 8837.74, 0.00860697/step Wall: 8837.74, 0.00860697/step, 19.227 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41958000 1841.8824 10207.4253 6902.4102 84.3421 -67634.4729 -637.7603 0.0000 0.0000 22036.2243 -27199.9488 311.4050 -49236.1731 -27028.9042 310.8720 3.0110 64.7087 311102.5024 4.0772 4.2595 PRESSURE: 41958500 -155.589 96.6451 -6.94254 96.6451 -49.8902 -96.8441 -6.94254 -96.8441 101.823 GPRESSURE: 41958500 -182.788 -0.0271096 313.678 315.428 -67.2294 -208.769 -261.438 -112.085 240.839 PRESSAVG: 41958500 -20.9802 61.5595 -7.8188 61.5595 -22.7757 62.1733 -7.8188 62.1733 -1.60181 GPRESSAVG: 41958500 -22.6663 60.8616 -5.01005 61.606 -23.4354 67.3415 -8.90646 58.9153 -2.38194 TIMING: 41958500 CPU: 8841.99, 0.00849458/step Wall: 8841.99, 0.00849458/step, 18.9748 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41958500 1872.6559 10227.9034 6833.4382 80.8966 -67873.9802 -608.7038 0.0000 0.0000 21951.3305 -27516.4595 310.2053 -49467.7900 -27348.1278 309.5517 -34.5522 -3.0596 309715.5941 -15.1192 -16.1612 LDB: ============= START OF LOAD BALANCING ============== 8845.92 LDB: ============== END OF LOAD BALANCING =============== 8845.92 LDB: =============== DONE WITH MIGRATION ================ 8845.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8846.29 LDB: Largest compute 952 load 0.036863 is 12.0% of average load 0.308162 LDB: Average compute 0.010287 is 3.3% of average load 0.308162 LDB: TIME 8846.29 LOAD: AVG 0.308162 MAX 0.339211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8846.29 LOAD: AVG 0.308162 MAX 0.339211 PROXIES: TOTAL 1091 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8846.3 LOAD: AVG 0.308162 MAX 0.325044 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8846.3 LDB: =============== DONE WITH MIGRATION ================ 8846.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41959000 -29.678 -23.381 254.085 -23.381 169.753 -361.657 254.085 -361.657 253.588 GPRESSURE: 41959000 39.0563 -55.8485 167.006 116.265 174.094 -444.71 -3.83586 -176.356 272.587 PRESSAVG: 41959000 -37.1768 25.1692 -14.0143 25.1692 12.5065 -2.90401 -14.0143 -2.90401 3.09889 GPRESSAVG: 41959000 -35.432 25.3197 -14.2618 23.324 12.6355 -6.37283 -12.483 0.178666 2.26457 TIMING: 41959000 CPU: 8846.28, 0.00857235/step Wall: 8846.28, 0.00857234/step, 19.1473 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41959000 1883.6425 10194.5896 6857.0407 83.4022 -67823.6044 -690.8365 0.0000 0.0000 21968.0748 -27527.6911 310.4420 -49495.7659 -27350.2002 308.8765 131.2211 161.9123 309400.0005 -7.1904 -6.8440 PRESSURE: 41959500 -173.185 258.727 333.331 258.727 21.5053 448.204 333.331 448.204 329.058 GPRESSURE: 41959500 -59.6294 429.612 507.23 181.737 -78.7995 399.136 319.2 293.327 344.997 PRESSAVG: 41959500 -5.08715 12.0846 69.8556 12.0846 22.0499 14.3478 69.8556 14.3478 18.8939 GPRESSAVG: 41959500 -6.04273 11.547 69.033 11.7865 22.7579 16.5597 67.8454 14.9438 19.366 TIMING: 41959500 CPU: 8850.55, 0.00853792/step Wall: 8850.55, 0.00853792/step, 19.0692 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41959500 1856.4591 10408.6086 6874.0765 81.4711 -67753.7184 -682.2558 0.0000 0.0000 21951.1562 -27264.2027 310.2029 -49215.3589 -27096.9367 310.3553 59.1260 68.8559 309786.9950 11.9522 12.0270 WRITING COORDINATES TO DCD FILE AT STEP 41960000 WRITING COORDINATES TO RESTART FILE AT STEP 41960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41960000 -244.927 193.095 -17.897 193.095 28.0941 588.771 -17.897 588.771 -859.066 GPRESSURE: 41960000 -198.483 142.131 141.838 124.826 -0.0980356 404.722 56.0725 574.776 -808.468 PRESSAVG: 41960000 20.556 -27.2282 3.68264 -27.2282 -7.06924 -44.5283 3.68264 -44.5283 11.3683 GPRESSAVG: 41960000 19.359 -29.9396 3.0393 -27.6545 -6.20257 -43.9717 0.990831 -44.0479 9.6122 TIMING: 41960000 CPU: 8854.82, 0.0085503/step Wall: 8854.82, 0.0085503/step, 19.0957 hours remaining, 3820.882812 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: 41960000 1908.0802 10451.7292 6800.7601 80.3596 -67823.0582 -666.8127 0.0000 0.0000 21855.5255 -27393.4163 308.8515 -49248.9419 -27230.9888 309.4708 -358.6327 -335.6831 310685.5739 8.2850 7.5896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41960000 LDB: ============= START OF LOAD BALANCING ============== 8859.62 LDB: ============== END OF LOAD BALANCING =============== 8859.62 LDB: =============== DONE WITH MIGRATION ================ 8859.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8859.98 LDB: Largest compute 952 load 0.037906 is 12.4% of average load 0.306717 LDB: Average compute 0.010233 is 3.3% of average load 0.306717 LDB: TIME 8859.98 LOAD: AVG 0.306717 MAX 0.343533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8859.99 LOAD: AVG 0.306717 MAX 0.343533 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8859.99 LOAD: AVG 0.306717 MAX 0.323511 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8859.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8860 PRESSURE: 41960500 -379.201 98.7604 249.693 98.7604 729.615 327.076 249.693 327.076 252.537 GPRESSURE: 41960500 -321.347 110.566 227.098 61.6592 479.202 227.986 112.568 -12.4351 429.458 PRESSAVG: 41960500 -24.4872 8.52048 63.791 8.52048 51.2403 -26.8347 63.791 -26.8347 -8.44712 GPRESSAVG: 41960500 -25.798 10.4558 62.2276 6.41725 51.6351 -25.1195 62.1621 -27.8937 -9.06452 TIMING: 41960500 CPU: 8859.13, 0.00861849/step Wall: 8859.13, 0.00861849/step, 19.2468 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41960500 1813.0470 10357.7213 6866.5677 76.8098 -68050.1913 -580.3967 0.0000 0.0000 22098.1469 -27418.2953 312.2801 -49516.4422 -27241.4164 310.1440 200.9839 195.7709 310314.0620 6.1020 5.5909 PRESSURE: 41961000 -552.761 13.8741 -13.0087 13.8741 -148.944 65.4809 -13.0087 65.4809 217.905 GPRESSURE: 41961000 -514.774 99.3278 -85.9135 -51.8129 -119.209 -56.5574 71.8084 118.869 230.181 PRESSAVG: 41961000 29.2087 -3.76317 51.0508 -3.76317 -8.12334 -20.7345 51.0508 -20.7345 16.1057 GPRESSAVG: 41961000 30.1217 -4.63643 51.6093 -4.85819 -9.27909 -21.5081 52.8215 -19.3241 15.3251 TIMING: 41961000 CPU: 8863.45, 0.00865062/step Wall: 8863.45, 0.00865062/step, 19.3173 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41961000 1859.7551 10436.7277 6808.6422 78.4837 -67815.4451 -738.1908 0.0000 0.0000 21822.5920 -27547.4351 308.3861 -49370.0272 -27375.2002 309.8241 -161.2669 -134.6005 309698.0457 12.3970 12.0559 PRESSURE: 41961500 124.789 221.283 -325.841 221.283 243.341 -315.298 -325.841 -315.298 382.639 GPRESSURE: 41961500 89.878 458.34 -329.483 295.253 345.462 -339.484 -374.769 -277.515 303.655 PRESSAVG: 41961500 -7.56538 71.6408 18.9857 71.6408 77.959 -5.17261 18.9857 -5.17261 -19.2202 GPRESSAVG: 41961500 -9.68158 74.1508 20.7248 71.9685 76.9594 -5.31793 18.7165 -4.83019 -20.3191 TIMING: 41961500 CPU: 8867.73, 0.00854754/step Wall: 8867.73, 0.00854754/step, 19.0859 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41961500 1888.5553 10409.8087 6866.4757 83.6570 -68047.2328 -513.1866 0.0000 0.0000 21683.0622 -27628.8605 306.4143 -49311.9227 -27458.6092 309.1227 250.2562 246.3316 309090.7558 17.0578 15.6529 LDB: ============= START OF LOAD BALANCING ============== 8873.36 LDB: ============== END OF LOAD BALANCING =============== 8873.36 LDB: =============== DONE WITH MIGRATION ================ 8873.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8873.71 LDB: Largest compute 143 load 0.040133 is 13.4% of average load 0.299216 LDB: Average compute 0.010287 is 3.4% of average load 0.299216 LDB: TIME 8873.71 LOAD: AVG 0.299216 MAX 0.326432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8873.71 LOAD: AVG 0.299216 MAX 0.326432 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8873.72 LOAD: AVG 0.299216 MAX 0.315432 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8873.72 LDB: =============== DONE WITH MIGRATION ================ 8873.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41962000 16.9476 -93.2452 161.014 -93.2452 -351.533 267.166 161.014 267.166 -28.2761 GPRESSURE: 41962000 48.7052 -53.6936 107.475 -94.8717 -301.497 391.282 -159.231 11.7408 -42.0149 PRESSAVG: 41962000 -7.80388 48.1615 -13.5782 48.1615 -33.6867 -67.4395 -13.5782 -67.4395 53.416 GPRESSAVG: 41962000 -8.00132 46.4619 -14.1685 49.277 -33.1046 -68.4549 -12.6546 -65.0861 54.933 TIMING: 41962000 CPU: 8872, 0.00854235/step Wall: 8872, 0.00854235/step, 19.0732 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41962000 1847.2629 10268.3543 6857.6654 91.1270 -67944.1190 -767.6581 0.0000 0.0000 21674.8338 -27972.5336 306.2980 -49647.3674 -27811.0059 308.6089 -120.9539 -98.2690 310021.8875 3.9751 4.6090 PRESSURE: 41962500 196.614 -131.521 -226.49 -131.521 619.107 -43.7411 -226.49 -43.7411 -471.076 GPRESSURE: 41962500 287.394 117.696 -342.604 -146.129 603.335 -187.535 -458.228 224.387 -453.95 PRESSAVG: 41962500 -116.178 -4.25767 41.5301 -4.25767 121.751 -3.1804 41.5301 -3.1804 -1.92621 GPRESSAVG: 41962500 -115.125 -3.85079 42.3353 -5.7063 120.911 -3.92499 42.1311 -2.57019 -1.07933 TIMING: 41962500 CPU: 8876.31, 0.0086135/step Wall: 8876.31, 0.0086135/step, 19.2308 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41962500 1817.1675 10420.3976 6829.6957 95.2821 -67792.1661 -676.5897 0.0000 0.0000 21944.2406 -27361.9723 310.1051 -49306.2129 -27200.6947 309.7075 114.8815 145.5930 310352.7986 1.2154 1.5690 PRESSURE: 41963000 -18.4517 -252.564 -346.928 -252.564 -539.72 -190.063 -346.928 -190.063 -166.434 GPRESSURE: 41963000 -4.96135 -1.93342 -233.099 -126.153 -359.726 -93.1085 -460.762 -132.285 -363.068 PRESSAVG: 41963000 -95.7649 -39.9427 -17.0107 -39.9427 123.022 -22.4166 -17.0107 -22.4166 9.32751 GPRESSAVG: 41963000 -95.5084 -38.6312 -17.1484 -41.6069 124.973 -22.3003 -16.5092 -24.1173 7.3263 TIMING: 41963000 CPU: 8880.61, 0.00859966/step Wall: 8880.61, 0.00859966/step, 19.1987 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41963000 1879.2546 10285.1345 6915.6957 92.8690 -67338.7015 -940.3875 0.0000 0.0000 21918.8816 -27187.2537 309.7468 -49106.1353 -27021.4488 310.1476 -241.5353 -242.5853 310701.5522 12.1950 12.2638 PRESSURE: 41963500 -294.367 71.9802 488.443 71.9802 -476.902 -149.578 488.443 -149.578 -318.47 GPRESSURE: 41963500 -181.516 48.7447 358.705 -15.1635 -322.135 -249.706 318.437 13.3148 -487.806 PRESSAVG: 41963500 -46.6444 -31.836 5.63045 -31.836 114.98 -30.0446 5.63045 -30.0446 -4.46247 GPRESSAVG: 41963500 -47.4629 -32.3347 6.53937 -32.6758 113.541 -31.5179 6.63094 -30.7843 -5.91851 TIMING: 41963500 CPU: 8884.93, 0.00864856/step Wall: 8884.93, 0.00864856/step, 19.3067 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41963500 1917.4668 10210.0433 6844.1034 87.1342 -67522.2837 -717.3882 0.0000 0.0000 21900.9968 -27279.9275 309.4940 -49180.9242 -27105.6465 310.4536 -363.2463 -330.4857 309369.9992 21.2911 20.0531 LDB: ============= START OF LOAD BALANCING ============== 8887.18 LDB: ============== END OF LOAD BALANCING =============== 8887.18 LDB: =============== DONE WITH MIGRATION ================ 8887.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8887.53 LDB: Largest compute 952 load 0.038942 is 12.8% of average load 0.303316 LDB: Average compute 0.010262 is 3.4% of average load 0.303316 LDB: TIME 8887.54 LOAD: AVG 0.303316 MAX 0.331031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8887.54 LOAD: AVG 0.303316 MAX 0.331031 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8887.54 LOAD: AVG 0.303316 MAX 0.319856 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8887.54 LDB: =============== DONE WITH MIGRATION ================ 8887.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 41964000 235.872 -81.5648 13.2678 -81.5648 242.736 -232.859 13.2678 -232.859 768.259 GPRESSURE: 41964000 205.658 -145.952 137.365 -44.5818 443.404 -159.835 -15.6287 -210.811 638.982 PRESSAVG: 41964000 25.3979 3.47904 19.2365 3.47904 32.3528 -91.766 19.2365 -91.766 42.3691 GPRESSAVG: 41964000 25.0029 7.28203 20.2205 2.58322 31.6348 -91.6795 20.7469 -92.651 42.2618 TIMING: 41964000 CPU: 8889.25, 0.00863705/step Wall: 8889.25, 0.00863705/step, 19.2798 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41964000 1810.7516 10226.7538 6824.4271 96.7283 -67634.3969 -711.3628 0.0000 0.0000 21962.2499 -27424.8490 310.3596 -49387.0989 -27245.3414 310.7799 415.6221 429.3480 308475.5841 33.3732 32.9665 PRESSURE: 41964500 -509.021 -141.088 293.656 -141.088 435.817 -189.746 293.656 -189.746 -92.7138 GPRESSURE: 41964500 -475.88 -151.569 374.407 -176.629 373.735 11.336 285.88 -228.863 -10.5216 PRESSAVG: 41964500 -92.0866 -14.6782 47.0986 -14.6782 82.6449 -53.6861 47.0986 -53.6861 8.02896 GPRESSAVG: 41964500 -93.862 -15.8993 45.5629 -14.4183 82.9056 -55.8593 47.0497 -53.4828 8.20681 TIMING: 41964500 CPU: 8893.47, 0.00843296/step Wall: 8893.47, 0.00843296/step, 18.8231 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41964500 1841.1930 10367.0487 6860.5841 80.7832 -67598.4429 -875.4280 0.0000 0.0000 21948.6457 -27375.6161 310.1674 -49324.2619 -27201.2978 309.6660 -55.3061 -37.5555 310319.2674 -0.4709 -0.9165 WRITING COORDINATES TO DCD FILE AT STEP 41965000 WRITING COORDINATES TO RESTART FILE AT STEP 41965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41965000 -568.363 -354.993 74.8685 -354.993 -42.7208 -74.4898 74.8685 -74.4898 107.435 GPRESSURE: 41965000 -563.472 -331.821 -1.51719 -317.231 108.762 85.4239 -91.5908 -252.503 38.1554 PRESSAVG: 41965000 -15.2902 23.8376 26.1087 23.8376 18.6109 -20.1131 26.1087 -20.1131 10.4546 GPRESSAVG: 41965000 -16.2015 23.0383 26.1608 24.7247 18.977 -19.6234 24.7441 -19.3373 11.0625 TIMING: 41965000 CPU: 8897.86, 0.00878968/step Wall: 8897.86, 0.00878968/step, 19.6181 hours remaining, 3820.882812 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: 41965000 1884.0277 10518.2837 6923.8850 64.9308 -67577.2112 -793.9967 0.0000 0.0000 22108.6050 -26871.4758 312.4279 -48980.0808 -26695.5086 311.7134 -167.8829 -138.8515 310353.0885 4.5918 4.6127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41965000 LDB: ============= START OF LOAD BALANCING ============== 8900.94 LDB: ============== END OF LOAD BALANCING =============== 8900.94 LDB: =============== DONE WITH MIGRATION ================ 8900.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8901.3 LDB: Largest compute 130 load 0.037727 is 12.3% of average load 0.307651 LDB: Average compute 0.010262 is 3.3% of average load 0.307651 LDB: TIME 8901.3 LOAD: AVG 0.307651 MAX 0.3389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8901.3 LOAD: AVG 0.307651 MAX 0.3389 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8901.3 LOAD: AVG 0.307651 MAX 0.324302 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8901.31 LDB: =============== DONE WITH MIGRATION ================ 8901.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41965500 -41.5948 -249.533 60.7491 -249.533 85.0862 -457.019 60.7491 -457.019 -27.4564 GPRESSURE: 41965500 32.1778 -30.8439 77.4777 -159.988 97.5361 -392.663 -102.747 -437.338 7.11511 PRESSAVG: 41965500 -9.28842 -7.75971 9.76306 -7.75971 71.7894 -112.586 9.76306 -112.586 -18.7553 GPRESSAVG: 41965500 -8.95791 -7.63163 8.65929 -6.22689 71.326 -110.266 7.92675 -112.986 -18.1403 TIMING: 41965500 CPU: 8902.17, 0.00862668/step Wall: 8902.17, 0.00862668/step, 19.2531 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41965500 1828.3771 10438.1388 6840.2867 81.7772 -67476.3578 -878.5803 0.0000 0.0000 21660.8742 -27505.4840 306.1008 -49166.3583 -27336.6220 310.7984 5.3450 45.6097 309645.3410 14.5819 14.7426 PRESSURE: 41966000 -165.045 -489.749 73.7145 -489.749 -93.4496 -93.3293 73.7145 -93.3293 -145.854 GPRESSURE: 41966000 -177.22 -269.496 -21.8615 -350.307 -24.0352 -64.245 58.6955 3.15496 -129.119 PRESSAVG: 41966000 -29.3686 -73.1375 5.78411 -73.1375 38.4182 -47.345 5.78411 -47.345 -15.2393 GPRESSAVG: 41966000 -30.583 -73.9848 3.63183 -75.1554 35.295 -46.7932 5.98723 -46.7955 -15.3689 TIMING: 41966000 CPU: 8906.47, 0.0086021/step Wall: 8906.47, 0.0086021/step, 19.197 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41966000 1890.4871 10354.4157 6857.4547 76.4906 -68025.1962 -622.6982 0.0000 0.0000 21978.9455 -27490.1010 310.5956 -49469.0464 -27308.2243 308.3581 -134.7831 -110.1246 309638.8053 -2.0632 -3.5523 PRESSURE: 41966500 -161.411 -85.6614 408.868 -85.6614 273.583 -143.332 408.868 -143.332 -1.42978 GPRESSURE: 41966500 -126.701 132.012 444.908 -8.25304 171.065 140.723 340.952 -84.8363 130.89 PRESSAVG: 41966500 -11.6143 -37.4334 -4.52193 -37.4334 67.1813 41.4802 -4.52193 41.4802 27.2986 GPRESSAVG: 41966500 -11.3226 -34.4308 -5.804 -36.2608 66.5548 40.3838 -3.4519 40.9121 25.4144 TIMING: 41966500 CPU: 8910.76, 0.00856987/step Wall: 8910.76, 0.00856987/step, 19.1239 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41966500 1870.8798 10371.8086 6845.0438 79.8667 -67601.0944 -703.0513 0.0000 0.0000 21929.3628 -27207.1840 309.8949 -49136.5468 -27043.0536 311.1958 36.9144 58.4177 310141.3649 27.6219 26.8822 LDB: ============= START OF LOAD BALANCING ============== 8914.7 LDB: ============== END OF LOAD BALANCING =============== 8914.7 LDB: =============== DONE WITH MIGRATION ================ 8914.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8915.05 LDB: Largest compute 952 load 0.040565 is 13.4% of average load 0.301920 LDB: Average compute 0.010271 is 3.4% of average load 0.301920 LDB: TIME 8915.05 LOAD: AVG 0.30192 MAX 0.33304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8915.05 LOAD: AVG 0.30192 MAX 0.33304 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8915.06 LOAD: AVG 0.30192 MAX 0.318372 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8915.06 LDB: =============== DONE WITH MIGRATION ================ 8915.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41967000 -62.0006 162.075 94.4726 162.075 429.719 -89.9722 94.4726 -89.9722 574.563 GPRESSURE: 41967000 68.2129 73.2523 86.567 152.683 337.929 -72.0005 45.2742 -2.38115 553.174 PRESSAVG: 41967000 -46.4212 -31.1986 -16.9393 -31.1986 35.7561 -7.34502 -16.9393 -7.34502 -48.7054 GPRESSAVG: 41967000 -45.4997 -34.318 -16.5356 -30.3426 36.0509 -8.11853 -18.0726 -6.91394 -49.3397 TIMING: 41967000 CPU: 8915.03, 0.00854924/step Wall: 8915.03, 0.00854924/step, 19.0767 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41967000 1910.2709 10377.7968 6867.6109 83.6658 -67911.0123 -565.4539 0.0000 0.0000 22092.7912 -27144.3306 312.2044 -49237.1218 -26965.4346 311.0316 314.0939 319.7717 309626.9581 -19.7902 -19.5962 PRESSURE: 41967500 456.714 194.145 -19.6287 194.145 0.102667 226.076 -19.6287 226.076 379.143 GPRESSURE: 41967500 482.675 39.3647 -1.16496 222.083 -74.9175 26.452 -87.9793 342.265 491.89 PRESSAVG: 41967500 -16.2415 -2.21712 -24.9424 -2.21712 23.9456 -22.9074 -24.9424 -22.9074 4.0111 GPRESSAVG: 41967500 -16.0505 -2.11645 -23.9103 -4.47222 25.134 -23.563 -24.9163 -22.9408 5.64883 TIMING: 41967500 CPU: 8919.29, 0.00850393/step Wall: 8919.29, 0.00850393/step, 18.9744 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41967500 1854.9029 10301.3478 6884.4888 86.8824 -67597.9371 -812.2229 0.0000 0.0000 21955.0229 -27327.5152 310.2575 -49282.5382 -27144.4241 310.9422 278.6534 299.8825 308844.6839 3.9050 4.9108 PRESSURE: 41968000 515.42 166.061 254.671 166.061 163.122 367.965 254.671 367.965 -179.163 GPRESSURE: 41968000 521.871 198.056 163.722 2.42872 187.07 246.667 95.1978 391.801 -119.972 PRESSAVG: 41968000 26.2054 -14.6823 -51.9127 -14.6823 -13.7203 -54.0504 -51.9127 -54.0504 14.9637 GPRESSAVG: 41968000 27.1434 -14.1493 -53.0197 -14.7123 -12.8468 -52.813 -50.1077 -54.2968 14.528 TIMING: 41968000 CPU: 8923.58, 0.00859524/step Wall: 8923.58, 0.00859524/step, 19.1769 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41968000 1886.9893 10456.0070 6814.0432 82.1333 -67684.5665 -748.7868 0.0000 0.0000 21928.2484 -27265.9321 309.8792 -49194.1805 -27087.5822 310.2659 166.4599 196.3230 309634.4963 9.1496 9.6082 LDB: ============= START OF LOAD BALANCING ============== 8928.39 LDB: ============== END OF LOAD BALANCING =============== 8928.39 LDB: =============== DONE WITH MIGRATION ================ 8928.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8928.74 LDB: Largest compute 94 load 0.038008 is 12.5% of average load 0.304170 LDB: Average compute 0.010272 is 3.4% of average load 0.304170 LDB: TIME 8928.75 LOAD: AVG 0.30417 MAX 0.340617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8928.75 LOAD: AVG 0.30417 MAX 0.340617 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8928.75 LOAD: AVG 0.30417 MAX 0.320746 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8928.75 LDB: =============== DONE WITH MIGRATION ================ 8928.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41968500 41.1169 -659.101 69.7591 -659.101 -399.672 93.093 69.7591 93.093 -439.87 GPRESSURE: 41968500 247.053 -421.094 98.3299 -740 -414.729 214.957 103.747 -55.6755 -590.407 PRESSAVG: 41968500 20.065 -12.7562 -7.73681 -12.7562 3.1765 -18.7788 -7.73681 -18.7788 5.79566 GPRESSAVG: 41968500 19.8205 -14.0992 -5.97524 -12.1488 5.53543 -20.2016 -7.25976 -16.2549 6.90065 TIMING: 41968500 CPU: 8927.89, 0.00860697/step Wall: 8927.89, 0.00860697/step, 19.2019 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41968500 1908.4432 10355.8537 6867.6794 85.8610 -67825.0564 -755.4292 0.0000 0.0000 21939.4167 -27423.2316 310.0370 -49362.6483 -27257.3417 309.9732 -266.1419 -252.6943 308938.9617 9.6790 10.7522 PRESSURE: 41969000 -238.848 -158.455 177.602 -158.455 -43.0671 314.557 177.602 314.557 661.177 GPRESSURE: 41969000 -28.858 -72.955 245.858 -199.163 -0.242475 102.476 180.961 235.109 492.281 PRESSAVG: 41969000 24.6135 -17.666 60.6916 -17.666 -35.028 33.0257 60.6916 33.0257 -7.21818 GPRESSAVG: 41969000 26.0908 -18.1176 60.2129 -17.6755 -35.3209 31.0029 62.2282 33.3373 -6.84428 TIMING: 41969000 CPU: 8932.16, 0.00854035/step Wall: 8932.16, 0.00854035/step, 19.0521 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41969000 1856.5494 10258.3134 6858.1191 80.6487 -67702.7488 -774.6147 0.0000 0.0000 21809.9516 -27613.7814 308.2074 -49423.7330 -27451.8425 308.6172 126.4207 154.3934 310834.0450 -5.8776 -5.3581 PRESSURE: 41969500 26.0626 -561.484 170.007 -561.484 -169.852 -90.8884 170.007 -90.8884 133.094 GPRESSURE: 41969500 148.573 -372.525 174.225 -654.242 -156.663 -103.297 72.8098 -285.051 135.285 PRESSAVG: 41969500 27.1279 -49.0384 1.16038 -49.0384 -63.4197 -5.49865 1.16038 -5.49865 21.5424 GPRESSAVG: 41969500 27.1158 -48.1014 1.12578 -48.067 -63.1602 -4.37903 -1.11093 -5.72409 20.1105 TIMING: 41969500 CPU: 8936.42, 0.00851993/step Wall: 8936.42, 0.00851993/step, 19.0054 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41969500 1812.5425 10346.4383 6821.3263 75.2870 -67751.3976 -736.8549 0.0000 0.0000 21931.6761 -27500.9824 309.9276 -49432.6585 -27335.8387 308.5343 -3.5650 42.3985 310517.6547 -4.9165 -5.3113 LDB: ============= START OF LOAD BALANCING ============== 8942.06 LDB: ============== END OF LOAD BALANCING =============== 8942.06 LDB: =============== DONE WITH MIGRATION ================ 8942.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8942.4 LDB: Largest compute 143 load 0.038137 is 12.8% of average load 0.298626 LDB: Average compute 0.010252 is 3.4% of average load 0.298626 LDB: TIME 8942.4 LOAD: AVG 0.298626 MAX 0.333333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8942.41 LOAD: AVG 0.298626 MAX 0.333333 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8942.41 LOAD: AVG 0.298626 MAX 0.314988 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8942.41 LDB: =============== DONE WITH MIGRATION ================ 8942.41 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41970000 WRITING COORDINATES TO RESTART FILE AT STEP 41970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41970000 -163.873 -147.67 56.8907 -147.67 -274.142 -179.129 56.8907 -179.129 -151.816 GPRESSURE: 41970000 -235.926 -70.1832 43.5054 -336.408 -198.609 -156.742 2.2135 23.267 -116.612 PRESSAVG: 41970000 -56.8539 36.5287 27.4241 36.5287 34.7409 -0.401393 27.4241 -0.401393 10.8009 GPRESSAVG: 41970000 -57.3891 37.8105 26.2149 35.972 36.9682 -1.30528 30.1356 -0.292518 9.95708 TIMING: 41970000 CPU: 8940.72, 0.00861386/step Wall: 8940.72, 0.00861386/step, 19.2137 hours remaining, 3820.882812 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: 41970000 1855.1410 10272.4142 6850.5176 80.5112 -67538.5152 -882.4236 0.0000 0.0000 21951.4157 -27410.9391 310.2065 -49362.3548 -27254.9314 309.9551 -196.6105 -183.7158 309507.2728 -3.7707 -3.4879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41970000 PRESSURE: 41970500 252.201 333.666 377.292 333.666 404.294 335.775 377.292 335.775 35.2547 GPRESSURE: 41970500 283.743 154.937 259.107 152.892 356.107 303.704 370.006 422.721 194.547 PRESSAVG: 41970500 -6.35537 49.0849 19.5016 49.0849 -3.79545 22.3895 19.5016 22.3895 10.756 GPRESSAVG: 41970500 -6.58103 49.361 20.3827 51.9803 -6.89919 20.9637 18.7342 23.3708 11.7851 TIMING: 41970500 CPU: 8944.98, 0.00851269/step Wall: 8944.98, 0.00851269/step, 18.9869 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41970500 1878.4469 10175.1370 6896.6550 85.8391 -67974.9208 -561.6261 0.0000 0.0000 21887.5860 -27612.8830 309.3045 -49500.4690 -27443.5620 309.1658 230.5833 278.1327 308539.2496 0.2017 -0.5650 PRESSURE: 41971000 270.817 -72.0649 -59.832 -72.0649 142.93 214.652 -59.832 214.652 87.8835 GPRESSURE: 41971000 255.192 -173.156 18.7308 -116.528 241.229 386.347 -136.35 323.488 117.017 PRESSAVG: 41971000 22.5556 -38.2077 15.029 -38.2077 -29.0184 54.91 15.029 54.91 -0.76609 GPRESSAVG: 41971000 21.5667 -39.0684 13.9148 -37.146 -29.1545 55.8698 17.4249 55.0346 0.366094 TIMING: 41971000 CPU: 8949.23, 0.00850801/step Wall: 8949.23, 0.008508/step, 18.9752 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41971000 1862.8501 10269.8892 6791.1633 88.3738 -67647.0870 -765.9719 0.0000 0.0000 22121.8583 -27278.9241 312.6151 -49400.7824 -27101.7213 309.6789 167.2104 204.4793 308369.7228 -2.4096 -2.4072 PRESSURE: 41971500 -125.175 487.137 -96.7724 487.137 565.949 149.77 -96.7724 149.77 895.778 GPRESSURE: 41971500 142.65 537.64 -3.26107 355.215 390.223 206.687 -87.3146 224.429 890.663 PRESSAVG: 41971500 7.29508 -37.1545 43.0771 -37.1545 43.3581 -21.1653 43.0771 -21.1653 16.4112 GPRESSAVG: 41971500 8.1414 -34.6902 42.6311 -38.0896 41.9826 -21.2493 44.584 -20.804 14.9179 TIMING: 41971500 CPU: 8953.5, 0.00853577/step Wall: 8953.5, 0.00853577/step, 19.036 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41971500 1829.5751 10267.9635 6839.5465 80.5541 -68162.2417 -587.6921 0.0000 0.0000 21968.5613 -27763.7332 310.4488 -49732.2945 -27585.7222 310.3336 445.5172 474.5119 308990.9360 22.3548 21.6806 LDB: ============= START OF LOAD BALANCING ============== 8955.75 LDB: ============== END OF LOAD BALANCING =============== 8955.75 LDB: =============== DONE WITH MIGRATION ================ 8955.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8956.09 LDB: Largest compute 138 load 0.040581 is 13.5% of average load 0.299869 LDB: Average compute 0.010269 is 3.4% of average load 0.299869 LDB: TIME 8956.1 LOAD: AVG 0.299869 MAX 0.327946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8956.1 LOAD: AVG 0.299869 MAX 0.327946 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8956.1 LOAD: AVG 0.299869 MAX 0.31618 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8956.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8956.1 PRESSURE: 41972000 306.982 448.751 -608.317 448.751 497.691 328.812 -608.317 328.812 -15.3032 GPRESSURE: 41972000 404.859 571.927 -582.707 410.616 462.876 329.195 -528.131 325.993 17.154 PRESSAVG: 41972000 -48.6669 -37.8305 15.8233 -37.8305 41.6891 -4.96057 15.8233 -4.96057 24.2286 GPRESSAVG: 41972000 -47.25 -34.8179 15.7428 -36.9364 42.2073 -4.77458 17.6638 -5.18611 22.2438 TIMING: 41972000 CPU: 8957.79, 0.00858131/step Wall: 8957.79, 0.0085813/step, 19.1363 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41972000 1808.5141 10203.1164 6787.1059 83.6939 -68114.0503 -473.8382 0.0000 0.0000 21764.5411 -27940.9171 307.5657 -49705.4582 -27764.7160 307.4974 263.1233 294.9631 309724.3745 5.7503 5.7337 PRESSURE: 41972500 -352.729 -100.038 -332.767 -100.038 327.771 255.487 -332.767 255.487 -227.771 GPRESSURE: 41972500 -270.224 -262.831 -307.928 -208.491 232.49 276.961 -232.49 86.7172 -253.269 PRESSAVG: 41972500 23.1596 -1.80953 -10.8156 -1.80953 -71.9508 -62.469 -10.8156 -62.469 -33.0927 GPRESSAVG: 41972500 22.3139 -2.79891 -8.09646 -3.17208 -73.4006 -62.2219 -12.946 -62.5013 -33.5345 TIMING: 41972500 CPU: 8962.06, 0.008536/step Wall: 8962.06, 0.008536/step, 19.0341 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41972500 1895.5571 10179.7138 6805.1121 79.1177 -67849.8403 -715.4827 0.0000 0.0000 21815.5961 -27790.2263 308.2872 -49605.8224 -27625.8377 307.4868 -84.2432 -97.0009 309464.9069 -27.2946 -28.2071 PRESSURE: 41973000 -227.285 128.29 -425.136 128.29 -46.3264 140.951 -425.136 140.951 156.756 GPRESSURE: 41973000 -71.4391 209.89 -457.462 -27.7566 -31.1358 135.238 -401.279 93.7798 52.0109 PRESSAVG: 41973000 31.6939 38.8128 -14.02 38.8128 -69.9324 -9.06252 -14.02 -9.06252 17.9892 GPRESSAVG: 41973000 31.9114 40.0898 -13.1875 40.9574 -68.1414 -6.16904 -15.3304 -6.0099 18.9812 TIMING: 41973000 CPU: 8966.35, 0.00857889/step Wall: 8966.35, 0.00857889/step, 19.1285 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41973000 1869.3000 10309.0380 6828.9817 88.9096 -67765.4287 -825.5664 0.0000 0.0000 21765.3684 -27729.3975 307.5774 -49494.7658 -27561.3031 307.7148 -38.9518 -16.8547 309555.6867 -6.7498 -5.7496 LDB: ============= START OF LOAD BALANCING ============== 8969.45 LDB: ============== END OF LOAD BALANCING =============== 8969.45 LDB: =============== DONE WITH MIGRATION ================ 8969.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8969.8 LDB: Largest compute 138 load 0.039291 is 12.9% of average load 0.303972 LDB: Average compute 0.010280 is 3.4% of average load 0.303972 LDB: TIME 8969.81 LOAD: AVG 0.303972 MAX 0.325083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8969.81 LOAD: AVG 0.303972 MAX 0.325083 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8969.81 LOAD: AVG 0.303972 MAX 0.319729 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8969.81 LDB: =============== DONE WITH MIGRATION ================ 8969.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41973500 -448.135 -134.613 -244.079 -134.613 -481.904 -59.1772 -244.079 -59.1772 80.568 GPRESSURE: 41973500 -352.335 -338.764 -455.014 -68.6756 -392.69 -110.931 -6.85691 61.5708 -77.147 PRESSAVG: 41973500 -11.5626 -2.07071 -59.621 -2.07071 -3.79289 7.88733 -59.621 7.88733 -6.21282 GPRESSAVG: 41973500 -11.7185 -3.25307 -59.9673 -3.94092 -4.31904 6.51191 -60.9381 8.53736 -4.37981 TIMING: 41973500 CPU: 8970.63, 0.00855376/step Wall: 8970.63, 0.00855376/step, 19.0713 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41973500 1842.2529 10278.9165 6803.6855 89.1266 -67474.5281 -957.3814 0.0000 0.0000 21754.1837 -27663.7443 307.4194 -49417.9280 -27495.0907 308.1182 -283.1569 -274.0573 309406.8272 -7.1894 -6.8058 PRESSURE: 41974000 -93.7321 -117.29 -0.802653 -117.29 272.392 138.601 -0.802653 138.601 -354.823 GPRESSURE: 41974000 -13.5176 -165.674 -2.26014 -117.378 327.206 159.182 -63.9447 77.3018 -375.856 PRESSAVG: 41974000 6.43804 33.374 -107.677 33.374 -31.1874 -33.2656 -107.677 -33.2656 2.50198 GPRESSAVG: 41974000 6.89553 31.9667 -106.092 34.9734 -32.4448 -32.083 -106.733 -33.1392 2.4184 TIMING: 41974000 CPU: 8974.9, 0.0085418/step Wall: 8974.9, 0.0085418/step, 19.0435 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41974000 1834.3811 10274.9809 6868.2730 72.8828 -67637.9685 -792.1150 0.0000 0.0000 21825.3896 -27554.1762 308.4256 -49379.5658 -27383.2779 308.5437 -58.7211 -20.7227 309611.3377 -7.4158 -7.7103 PRESSURE: 41974500 429.457 -64.2019 24.9893 -64.2019 -50.3322 136.631 24.9893 136.631 -188.798 GPRESSURE: 41974500 360.272 -83.866 141.061 -152.666 26.4424 201.675 -137.016 190.856 -149.251 PRESSAVG: 41974500 -16.7647 -29.5666 -32.8175 -29.5666 50.626 11.8573 -32.8175 11.8573 -5.25647 GPRESSAVG: 41974500 -15.1108 -26.7101 -31.9801 -31.8938 49.3701 12.4569 -33.8379 10.8639 -4.47981 TIMING: 41974500 CPU: 8979.17, 0.00854797/step Wall: 8979.17, 0.00854797/step, 19.056 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41974500 1878.5498 10383.3029 6824.2551 87.1165 -67763.8250 -788.1927 0.0000 0.0000 21819.1029 -27559.6904 308.3368 -49378.7933 -27380.5698 309.2338 63.4422 79.1545 309981.6107 9.5349 9.9265 LDB: ============= START OF LOAD BALANCING ============== 8983.12 LDB: ============== END OF LOAD BALANCING =============== 8983.12 LDB: =============== DONE WITH MIGRATION ================ 8983.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8983.46 LDB: Largest compute 138 load 0.038967 is 12.9% of average load 0.301882 LDB: Average compute 0.010228 is 3.4% of average load 0.301882 LDB: TIME 8983.46 LOAD: AVG 0.301882 MAX 0.324893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8983.46 LOAD: AVG 0.301882 MAX 0.324893 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8983.47 LOAD: AVG 0.301882 MAX 0.318193 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8983.47 LDB: =============== DONE WITH MIGRATION ================ 8983.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41975000 226.283 -32.3313 -80.0035 -32.3313 -110.91 -27.4352 -80.0035 -27.4352 -37.4445 GPRESSURE: 41975000 37.3918 -32.9529 -147.254 -8.98165 -80.7904 -216.915 -58.2473 -48.7175 79.5213 PRESSAVG: 41975000 -25.5649 32.8903 -23.0907 32.8903 43.4442 -23.6833 -23.0907 -23.6833 6.39576 GPRESSAVG: 41975000 -27.2073 31.7598 -25.3422 35.1744 43.0579 -24.9588 -22.031 -24.3201 7.69148 TIMING: 41975000 CPU: 8983.48, 0.00860958/step Wall: 8983.48, 0.00860958/step, 19.1922 hours remaining, 3820.882812 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: 41975000 1834.6803 10392.7387 6847.4302 87.1287 -67707.3783 -800.0413 0.0000 0.0000 21827.4131 -27518.0287 308.4542 -49345.4417 -27342.2863 310.0203 25.9760 12.0409 309994.4674 8.0917 7.8474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41975000 WRITING COORDINATES TO DCD FILE AT STEP 41975000 WRITING COORDINATES TO RESTART FILE AT STEP 41975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41975500 292.966 -218.953 -129.676 -218.953 20.9615 -345.247 -129.676 -345.247 34.065 GPRESSURE: 41975500 372.509 -136.657 -216.838 -195.74 -58.9344 -431.614 -38.815 -389.627 118.45 PRESSAVG: 41975500 29.9801 57.3355 -24.5502 57.3355 -37.375 -9.58048 -24.5502 -9.58048 -7.33526 GPRESSAVG: 41975500 30.0646 58.8824 -23.2433 58.2242 -35.6642 -9.44158 -24.8177 -9.37985 -8.34252 TIMING: 41975500 CPU: 8987.74, 0.00852625/step Wall: 8987.74, 0.00852625/step, 19.0052 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41975500 1854.3329 10382.6228 6776.9534 86.8785 -67792.1953 -552.7851 0.0000 0.0000 21789.2751 -27454.9177 307.9152 -49244.1928 -27289.9487 309.1702 115.9974 144.0083 311818.8594 -4.9101 -4.6474 PRESSURE: 41976000 156.552 311.734 -46.6293 311.734 -113.917 96.3496 -46.6293 96.3496 121.2 GPRESSURE: 41976000 221.571 240.563 82.5983 312.28 -285.727 1.89913 68.7856 141.006 323.088 PRESSAVG: 41976000 -51.1404 72.5408 20.1423 72.5408 -36.6477 -20.6892 20.1423 -20.6892 -45.6924 GPRESSAVG: 41976000 -51.6859 72.2324 21.7679 73.9848 -35.9981 -19.8719 22.036 -21.5262 -45.5495 TIMING: 41976000 CPU: 8992, 0.00850988/step Wall: 8992, 0.00850988/step, 18.9676 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41976000 1866.0954 10453.2593 6880.7704 74.9407 -68014.2526 -568.1566 0.0000 0.0000 21884.3978 -27422.9456 309.2595 -49307.3434 -27245.5243 309.8484 54.6116 86.3105 309348.6657 -44.4935 -44.4112 LDB: ============= START OF LOAD BALANCING ============== 8996.79 LDB: ============== END OF LOAD BALANCING =============== 8996.79 LDB: =============== DONE WITH MIGRATION ================ 8996.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8997.13 LDB: Largest compute 1444 load 0.037410 is 12.6% of average load 0.297466 LDB: Average compute 0.010227 is 3.4% of average load 0.297466 LDB: TIME 8997.13 LOAD: AVG 0.297466 MAX 0.315629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 8997.13 LOAD: AVG 0.297466 MAX 0.315629 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 8997.13 LOAD: AVG 0.297466 MAX 0.31342 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 8997.13 LDB: =============== DONE WITH MIGRATION ================ 8997.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41976500 68.0984 -20.5527 18.6324 -20.5527 260.738 190.652 18.6324 190.652 61.9342 GPRESSURE: 41976500 120.574 104.726 58.5377 -158.87 287.422 263.079 9.2523 327.41 39.3192 PRESSAVG: 41976500 57.3576 22.9873 45.3623 22.9873 -34.3747 23.6158 45.3623 23.6158 23.8502 GPRESSAVG: 41976500 56.7691 24.889 43.5611 20.3397 -34.6354 25.0865 45.228 24.1866 24.0528 TIMING: 41976500 CPU: 8996.26, 0.00853514/step Wall: 8996.26, 0.00853513/step, 19.0227 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41976500 1846.7430 10522.7301 6867.8510 99.7180 -67686.9429 -728.1169 0.0000 0.0000 21865.7775 -27212.2402 308.9963 -49078.0177 -27046.8270 310.8925 130.2568 149.1051 310576.3847 15.6110 15.3955 PRESSURE: 41977000 -299.709 213.108 -13.6326 213.108 -154.922 67.8456 -13.6326 67.8456 77.7233 GPRESSURE: 41977000 -236.797 170.584 -37.0812 161.487 -148.841 -12.135 101.935 10.7374 41.0219 PRESSAVG: 41977000 -29.4423 -1.14231 26.669 -1.14231 17.2691 78.6086 26.669 78.6086 -4.73478 GPRESSAVG: 41977000 -29.3215 -1.3301 26.9185 -2.57786 19.4077 78.2366 26.039 77.0902 -6.46325 TIMING: 41977000 CPU: 9000.54, 0.00854567/step Wall: 9000.54, 0.00854567/step, 19.045 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41977000 1897.4906 10397.6025 6857.2009 90.3049 -67970.5725 -613.1659 0.0000 0.0000 22036.6855 -27304.4541 311.4115 -49341.1397 -27131.0944 310.7047 -125.6358 -114.8721 309889.7254 -5.6360 -5.4590 PRESSURE: 41977500 32.2197 75.373 -79.4178 75.373 170.102 17.0217 -79.4178 17.0217 115.682 GPRESSURE: 41977500 150.215 207.725 -39.1974 -25.9548 188.503 -128.046 91.0322 74.8631 123.011 PRESSAVG: 41977500 -43.9095 28.9872 -38.6929 28.9872 43.3835 27.8011 -38.6929 27.8011 10.1622 GPRESSAVG: 41977500 -43.0665 27.6685 -37.2529 31.9151 42.6818 28.1689 -39.5691 29.117 10.1147 TIMING: 41977500 CPU: 9004.83, 0.00858867/step Wall: 9004.83, 0.00858867/step, 19.1396 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41977500 1854.8847 10436.3618 6840.2650 79.5135 -67762.1145 -644.5105 0.0000 0.0000 22097.3167 -27098.2834 312.2683 -49195.6000 -26932.4859 310.8848 106.0011 153.9100 309655.0792 3.2121 3.2433 LDB: ============= START OF LOAD BALANCING ============== 9010.49 LDB: ============== END OF LOAD BALANCING =============== 9010.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9010.5 LDB: ============= START OF LOAD BALANCING ============== 9010.84 LDB: Largest compute 2959 load 0.042190 is 14.1% of average load 0.299425 LDB: Average compute 0.010243 is 3.4% of average load 0.299425 LDB: TIME 9010.84 LOAD: AVG 0.299425 MAX 0.318273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9010.84 LOAD: AVG 0.299425 MAX 0.318273 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9010.85 LOAD: AVG 0.299425 MAX 0.315805 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9010.85 LDB: =============== DONE WITH MIGRATION ================ 9010.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41978000 -526.137 -117.846 -343.61 -117.846 741.004 -299.452 -343.61 -299.452 246.026 GPRESSURE: 41978000 -355.797 -84.1284 -323.308 99.9046 606.466 -193.264 -433.678 -205.583 280.636 PRESSAVG: 41978000 -15.1483 -24.213 -0.515093 -24.213 37.6819 10.0448 -0.515093 10.0448 4.98235 GPRESSAVG: 41978000 -15.5001 -22.2325 -0.788097 -24.9434 36.2309 10.0799 -0.977883 8.96324 5.37892 TIMING: 41978000 CPU: 9009.12, 0.00858606/step Wall: 9009.12, 0.00858607/step, 19.1326 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41978000 1869.1264 10409.4555 6811.5249 77.7436 -68043.5871 -668.3786 0.0000 0.0000 21975.1032 -27569.0120 310.5413 -49544.1153 -27393.8421 310.8967 153.6309 177.1015 308508.6560 9.1720 8.7032 PRESSURE: 41978500 -325.752 22.5618 278.209 22.5618 465.199 -78.0151 278.209 -78.0151 442.275 GPRESSURE: 41978500 9.72896 102.287 250.939 169.055 361.167 122.162 328.087 -31.5856 338.113 PRESSAVG: 41978500 -54.6658 -34.3811 -45.7438 -34.3811 30.4216 5.42314 -45.7438 5.42314 -8.02656 GPRESSAVG: 41978500 -53.358 -36.0986 -46.5223 -37.0737 32.3937 6.38411 -44.649 5.33325 -9.05048 TIMING: 41978500 CPU: 9013.39, 0.00854214/step Wall: 9013.39, 0.00854214/step, 19.0335 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41978500 1851.1318 10266.2079 6801.3606 92.8257 -67818.9872 -795.4164 0.0000 0.0000 21951.2576 -27651.6200 310.2043 -49602.8776 -27479.2176 310.2766 193.9075 236.3365 308949.2464 -10.7569 -10.0049 PRESSURE: 41979000 49.5619 19.2224 -258.759 19.2224 -69.6246 -323.121 -258.759 -323.121 427.709 GPRESSURE: 41979000 154.798 75.9415 -201.429 -149.81 -22.2547 -282.734 -109.624 -420.116 380.149 PRESSAVG: 41979000 -17.1511 11.3071 3.61054 11.3071 51.1854 37.8955 3.61054 37.8955 -10.0706 GPRESSAVG: 41979000 -17.1454 13.5443 2.7074 12.898 50.7479 37.6306 6.54399 36.8608 -8.87472 TIMING: 41979000 CPU: 9017.67, 0.00854582/step Wall: 9017.67, 0.00854582/step, 19.0406 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41979000 1879.4575 10499.1993 6768.3297 84.2005 -67888.8106 -744.9519 0.0000 0.0000 22037.0396 -27365.5359 311.4165 -49402.5755 -27194.3993 309.9491 135.8821 170.8976 310221.3302 7.9879 8.2426 PRESSURE: 41979500 564.99 35.404 -193.737 35.404 334.065 3.7717 -193.737 3.7717 693.705 GPRESSURE: 41979500 687.521 -53.1547 -175.387 109.067 378.582 -119.071 -438.642 29.3437 572.297 PRESSAVG: 41979500 -33.935 -10.919 22.2302 -10.919 96.666 18.8547 22.2302 18.8547 19.0167 GPRESSAVG: 41979500 -33.4561 -11.3912 20.8252 -14.5418 96.3688 19.6409 23.1604 20.5048 18.8932 TIMING: 41979500 CPU: 9021.9, 0.00846629/step Wall: 9021.9, 0.00846629/step, 18.8622 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41979500 1840.6256 10281.4879 6830.0071 86.5734 -67873.3336 -610.2712 0.0000 0.0000 21958.6655 -27486.2454 310.3090 -49444.9108 -27308.8247 309.2974 530.9199 546.1332 309481.2409 27.2492 27.2686 LDB: ============= START OF LOAD BALANCING ============== 9024.14 LDB: ============== END OF LOAD BALANCING =============== 9024.14 LDB: =============== DONE WITH MIGRATION ================ 9024.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9024.5 LDB: Largest compute 128 load 0.040268 is 13.2% of average load 0.305158 LDB: Average compute 0.010252 is 3.4% of average load 0.305158 LDB: TIME 9024.5 LOAD: AVG 0.305158 MAX 0.333959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9024.5 LOAD: AVG 0.305158 MAX 0.333959 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9024.5 LOAD: AVG 0.305158 MAX 0.321861 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9024.51 LDB: =============== DONE WITH MIGRATION ================ 9024.51 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41980000 WRITING COORDINATES TO RESTART FILE AT STEP 41980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41980000 -271.629 323.614 273.922 323.614 -315.588 13.2984 273.922 13.2984 71.3447 GPRESSURE: 41980000 -365.398 407.028 285.629 106.3 -287.397 -102.106 145.534 101.214 171.275 PRESSAVG: 41980000 -59.3758 -16.5504 18.7975 -16.5504 23.7044 -22.6457 18.7975 -22.6457 26.5754 GPRESSAVG: 41980000 -62.6093 -17.6485 17.5112 -15.9813 24.5958 -21.9575 16.0559 -22.582 25.3208 TIMING: 41980000 CPU: 9026.21, 0.00862417/step Wall: 9026.21, 0.00862417/step, 19.2127 hours remaining, 3820.882812 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: 41980000 1877.0553 10449.5193 6817.7575 77.8485 -67578.8271 -803.6245 0.0000 0.0000 22025.1128 -27135.1581 311.2480 -49160.2709 -26963.6561 310.3262 -171.9576 -160.5066 309990.7507 -3.0320 -4.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41980000 PRESSURE: 41980500 595.955 -139.09 -153.505 -139.09 302.952 -10.7182 -153.505 -10.7182 362.664 GPRESSURE: 41980500 712.318 -250.433 -78.6935 29.2236 198.812 12.7403 -24.2222 -57.012 407.706 PRESSAVG: 41980500 6.69367 -35.2054 -39.6468 -35.2054 -7.04906 35.3993 -39.6468 35.3993 7.11866 GPRESSAVG: 41980500 9.37813 -33.3916 -39.4274 -35.1159 -8.09926 36.5926 -39.2032 35.9474 6.30949 TIMING: 41980500 CPU: 9030.48, 0.0085352/step Wall: 9030.48, 0.0085352/step, 19.0134 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41980500 1818.9023 10258.0721 6835.5729 87.0560 -67853.4521 -718.2598 0.0000 0.0000 22031.2506 -27540.8581 311.3347 -49572.1087 -27372.6107 309.7336 420.5238 439.6122 310054.3692 2.2544 2.5295 PRESSURE: 41981000 -51.8807 66.2106 139.522 66.2106 34.6888 -62.6527 139.522 -62.6527 -199.033 GPRESSURE: 41981000 -195.288 -29.2983 159.817 128.024 -15.5589 -12.7452 -62.8914 -34.9625 9.30061 PRESSAVG: 41981000 -35.4063 34.211 -61.5336 34.211 15.2383 -34.8233 -61.5336 -34.8233 0.492185 GPRESSAVG: 41981000 -34.804 31.3287 -59.7542 34.2864 14.6636 -31.7749 -59.0425 -37.2909 1.75419 TIMING: 41981000 CPU: 9034.78, 0.00859349/step Wall: 9034.78, 0.00859349/step, 19.142 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41981000 1827.2000 10303.4942 6860.9938 82.6514 -67801.9036 -640.6279 0.0000 0.0000 22011.7917 -27356.4003 311.0597 -49368.1921 -27184.4704 309.5001 -72.0750 -67.1822 310785.4149 -6.5586 -6.1287 LDB: ============= START OF LOAD BALANCING ============== 9037.88 LDB: ============== END OF LOAD BALANCING =============== 9037.88 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9037.88 LDB: ============= START OF LOAD BALANCING ============== 9038.23 LDB: Largest compute 138 load 0.041689 is 14.0% of average load 0.297086 LDB: Average compute 0.010224 is 3.4% of average load 0.297086 LDB: TIME 9038.23 LOAD: AVG 0.297086 MAX 0.324441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9038.24 LOAD: AVG 0.297086 MAX 0.324441 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9038.24 LOAD: AVG 0.297086 MAX 0.31281 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9038.24 LDB: =============== DONE WITH MIGRATION ================ 9038.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41981500 -193.181 -56.5861 -93.9392 -56.5861 -68.0298 425.948 -93.9391 425.948 -94.4415 GPRESSURE: 41981500 -0.411621 -187.141 -230.514 189.954 -186.297 218.997 249.093 634.632 -100.68 PRESSAVG: 41981500 3.09159 -14.2468 4.08887 -14.2468 48.1254 -58.0766 4.08887 -58.0766 20.0776 GPRESSAVG: 41981500 3.91287 -12.2006 1.70043 -14.1136 48.0448 -59.38 6.77985 -58.2637 17.5317 TIMING: 41981500 CPU: 9039.08, 0.0086113/step Wall: 9039.08, 0.0086113/step, 19.1805 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41981500 1874.9124 10271.9348 6838.0997 79.6560 -67904.9219 -632.3300 0.0000 0.0000 22046.7273 -27425.9217 311.5534 -49472.6491 -27248.6157 309.6186 -118.5506 -95.7964 309640.0610 23.7649 23.1631 PRESSURE: 41982000 -105.863 425.017 -147.45 425.017 -3.43926 -218.002 -147.45 -218.002 -391.41 GPRESSURE: 41982000 -67.448 235.172 -176.014 263.468 -2.48285 -305.489 -99.4867 -338.228 -368.715 PRESSAVG: 41982000 11.885 -37.764 -17.6583 -37.764 12.4811 -21.9478 -17.6583 -21.9478 -30.4087 GPRESSAVG: 41982000 12.3506 -38.2073 -14.617 -36.2265 12.565 -22.4167 -19.514 -20.9003 -31.6284 TIMING: 41982000 CPU: 9043.41, 0.00866435/step Wall: 9043.41, 0.00866435/step, 19.2974 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41982000 1902.2601 10458.6182 6841.4103 89.2895 -67884.8195 -654.1913 0.0000 0.0000 21703.7387 -27543.6940 306.7065 -49247.4327 -27381.0546 309.2802 -166.9041 -146.2154 310069.9804 -2.0142 -2.2376 PRESSURE: 41982500 -362.367 443.145 -19.2285 443.145 -296.705 -145.554 -19.2285 -145.554 -431.82 GPRESSURE: 41982500 -324.765 184.974 -47.7995 275.105 -267.855 -46.5305 58.9635 205.462 -448.52 PRESSAVG: 41982500 -57.1512 -62.8213 28.5618 -62.8213 24.0134 -65.1016 28.5618 -65.1016 -24.1293 GPRESSAVG: 41982500 -60.1389 -62.1632 29.2836 -61.4247 26.9392 -64.5057 28.6763 -65.2889 -22.4539 TIMING: 41982500 CPU: 9047.65, 0.00847537/step Wall: 9047.65, 0.00847537/step, 18.8754 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41982500 1882.9914 10498.2468 6843.1777 72.4165 -68088.9744 -726.6212 0.0000 0.0000 21920.5988 -27598.1644 309.7710 -49518.7631 -27428.5848 309.1125 -363.6306 -347.0467 309647.9158 -19.0890 -18.5512 LDB: ============= START OF LOAD BALANCING ============== 9051.57 LDB: ============== END OF LOAD BALANCING =============== 9051.57 LDB: =============== DONE WITH MIGRATION ================ 9051.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9051.93 LDB: Largest compute 138 load 0.042246 is 13.8% of average load 0.305622 LDB: Average compute 0.010250 is 3.4% of average load 0.305622 LDB: TIME 9051.93 LOAD: AVG 0.305622 MAX 0.341761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9051.93 LOAD: AVG 0.305622 MAX 0.341761 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9051.94 LOAD: AVG 0.305622 MAX 0.322018 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9051.94 LDB: =============== DONE WITH MIGRATION ================ 9051.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41983000 -748.81 -122.836 35.8909 -122.836 -91.963 65.9412 35.8909 65.9412 -440.565 GPRESSURE: 41983000 -706.767 -125.093 318.134 -94.4596 -165.397 -199.936 -204.567 115.553 -376.074 PRESSAVG: 41983000 4.58888 -94.6741 -45.8316 -94.6741 27.994 -6.38262 -45.8316 -6.38262 -12.6137 GPRESSAVG: 41983000 4.69515 -94.1974 -46.0766 -93.2741 28.8592 -7.21989 -45.8195 -6.02759 -10.1733 TIMING: 41983000 CPU: 9051.93, 0.00855167/step Wall: 9051.93, 0.00855167/step, 19.0441 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41983000 1836.2306 10541.7826 6845.5285 85.4255 -67643.1184 -933.3823 0.0000 0.0000 21869.4226 -27398.1109 309.0479 -49267.5335 -27223.9358 309.6854 -427.1126 -416.0795 309160.9530 6.6564 7.7937 PRESSURE: 41983500 -148.341 89.0989 -193.812 89.0989 154.125 91.7006 -193.812 91.7006 414.509 GPRESSURE: 41983500 -62.3269 -25.4463 -69.1377 46.8983 65.6627 193.589 -268.666 171.496 503.526 PRESSAVG: 41983500 3.90247 -88.0278 -30.8476 -88.0278 -4.41041 -32.3639 -30.8476 -32.3639 19.8724 GPRESSAVG: 41983500 2.88176 -88.8506 -29.4475 -86.6972 -2.43321 -32.4318 -29.8381 -31.6986 17.9439 TIMING: 41983500 CPU: 9056.21, 0.00856425/step Wall: 9056.21, 0.00856425/step, 19.0709 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41983500 1847.4754 10413.9557 6847.8977 92.6010 -67883.6535 -648.0940 0.0000 0.0000 21728.3133 -27601.5043 307.0538 -49329.8177 -27432.8640 309.7907 140.0974 168.9540 309841.6331 6.4548 6.1308 PRESSURE: 41984000 -533.506 -38.3771 -118.426 -38.3771 -165.782 -78.811 -118.426 -78.811 -115.836 GPRESSURE: 41984000 -521.766 -20.1407 -142.505 121.067 -123.272 -159.618 85.3448 -45.1487 -136.944 PRESSAVG: 41984000 9.22188 -52.4876 15.2238 -52.4876 -13.0628 -64.2476 15.2238 -64.2476 17.6395 GPRESSAVG: 41984000 10.4706 -52.2264 12.3966 -53.0686 -12.8384 -65.734 16.9325 -65.0025 16.2896 TIMING: 41984000 CPU: 9060.5, 0.00857794/step Wall: 9060.5, 0.00857794/step, 19.1002 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41984000 1927.6014 10434.7949 6856.6603 92.4018 -67973.3212 -597.1846 0.0000 0.0000 21864.0054 -27395.0421 308.9713 -49259.0475 -27217.7011 309.8316 -271.7080 -260.6605 309325.8661 4.5995 4.6406 LDB: ============= START OF LOAD BALANCING ============== 9065.32 LDB: ============== END OF LOAD BALANCING =============== 9065.32 LDB: =============== DONE WITH MIGRATION ================ 9065.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9065.66 LDB: Largest compute 132 load 0.039449 is 13.3% of average load 0.297334 LDB: Average compute 0.010235 is 3.4% of average load 0.297334 LDB: TIME 9065.66 LOAD: AVG 0.297334 MAX 0.32238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9065.66 LOAD: AVG 0.297334 MAX 0.32238 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9065.66 LOAD: AVG 0.297334 MAX 0.313511 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9065.67 LDB: =============== DONE WITH MIGRATION ================ 9065.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41984500 687.028 -103.492 -386.696 -103.492 224.579 -151.828 -386.696 -151.828 538.319 GPRESSURE: 41984500 750.149 -72.5762 -227.739 2.13477 218.369 -53.6151 -227.51 -183.925 559.448 PRESSAVG: 41984500 25.3066 -62.4498 11.5861 -62.4498 -30.0547 -11.2805 11.5861 -11.2805 4.37818 GPRESSAVG: 41984500 26.5537 -62.0839 11.0176 -64.1091 -30.8335 -11.697 11.2345 -9.07542 5.11572 TIMING: 41984500 CPU: 9064.79, 0.00857978/step Wall: 9064.79, 0.00857978/step, 19.1031 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41984500 1918.1680 10500.1446 6821.1904 86.8556 -67823.9038 -632.0989 0.0000 0.0000 21976.6734 -27152.9706 310.5635 -49129.6440 -26982.9833 311.3685 483.3084 509.3222 310245.8450 -0.1233 0.2786 WRITING COORDINATES TO DCD FILE AT STEP 41985000 WRITING COORDINATES TO RESTART FILE AT STEP 41985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41985000 81.2892 -61.4341 56.5577 -61.4341 206.876 -209.175 56.5577 -209.175 -43.6153 GPRESSURE: 41985000 196.549 1.40832 58.3333 113.787 224.511 49.2461 -56.0699 -123.758 -111.167 PRESSAVG: 41985000 -15.4397 19.3592 -38.3299 19.3592 15.6759 24.3638 -38.3299 24.3638 16.9763 GPRESSAVG: 41985000 -15.0389 19.5365 -38.7308 17.8296 16.826 25.5721 -40.3697 22.6614 16.0513 TIMING: 41985000 CPU: 9069.09, 0.00859914/step Wall: 9069.09, 0.00859914/step, 19.145 hours remaining, 3820.882812 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: 41985000 1775.5855 10366.4041 6827.8192 79.5694 -67661.6094 -651.2011 0.0000 0.0000 21769.9144 -27493.5179 307.6417 -49263.4324 -27333.4861 310.5743 81.5166 103.2977 312014.1028 5.7375 5.9462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41985000 PRESSURE: 41985500 328.84 383.41 5.21057 383.41 -810.868 -620.4 5.21057 -620.4 75.4295 GPRESSURE: 41985500 210.37 434.644 -36.3367 296.497 -590.901 -526.282 -148.762 -770.318 57.2985 PRESSAVG: 41985500 -14.9009 -50.3849 55.0934 -50.3849 10.5226 -30.8194 55.0934 -30.8194 -25.5929 GPRESSAVG: 41985500 -13.464 -50.8775 56.2788 -49.456 10.9395 -30.8979 53.7171 -32.7467 -26.3935 TIMING: 41985500 CPU: 9073.36, 0.00853675/step Wall: 9073.36, 0.00853675/step, 19.0049 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41985500 1826.4211 10356.2075 6833.3816 79.8150 -68042.0225 -772.5031 0.0000 0.0000 21826.2477 -27892.4527 308.4377 -49718.7005 -27723.7002 307.5449 -135.5329 -107.7445 309498.7215 -9.9904 -9.6393 LDB: ============= START OF LOAD BALANCING ============== 9079.08 LDB: ============== END OF LOAD BALANCING =============== 9079.08 LDB: =============== DONE WITH MIGRATION ================ 9079.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9079.43 LDB: Largest compute 1400 load 0.037293 is 12.3% of average load 0.303490 LDB: Average compute 0.010259 is 3.4% of average load 0.303490 LDB: TIME 9079.44 LOAD: AVG 0.30349 MAX 0.333257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9079.44 LOAD: AVG 0.30349 MAX 0.333257 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9079.44 LOAD: AVG 0.30349 MAX 0.320099 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9079.45 LDB: =============== DONE WITH MIGRATION ================ 9079.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 41986000 171.845 228.648 315.062 228.648 -938.446 119.79 315.062 119.79 539.806 GPRESSURE: 41986000 123.584 162.225 275.531 204.295 -779.775 241.794 293.889 -68.1361 471.37 PRESSAVG: 41986000 -29.4721 -8.94123 -36.7746 -8.94123 19.9154 -19.0624 -36.7746 -19.0624 6.1164 GPRESSAVG: 41986000 -29.5592 -9.28524 -37.64 -9.49501 21.0312 -19.2351 -35.2312 -17.6555 7.077 TIMING: 41986000 CPU: 9077.72, 0.00873499/step Wall: 9077.72, 0.00873499/step, 19.4451 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41986000 1895.2261 10329.6066 6813.4484 83.7748 -67843.5060 -748.8445 0.0000 0.0000 21860.5422 -27609.7523 308.9224 -49470.2946 -27430.5595 308.7418 -75.5979 -61.6070 309840.2448 -1.1468 -0.4837 PRESSURE: 41986500 822.759 -5.2329 234.447 -5.2329 88.9505 -119.262 234.447 -119.262 506.988 GPRESSURE: 41986500 682.496 -36.5546 127.296 -29.6869 260.725 -186.67 150.781 24.7493 564.563 PRESSAVG: 41986500 23.6587 42.6713 61.2733 42.6713 9.75659 -9.82748 61.2733 -9.82748 33.0961 GPRESSAVG: 41986500 24.4825 43.3741 62.0533 41.3338 11.4912 -9.735 59.9536 -9.85894 34.0587 TIMING: 41986500 CPU: 9081.99, 0.00853444/step Wall: 9081.99, 0.00853444/step, 18.9974 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41986500 1878.9200 10383.7565 6843.9659 69.1944 -68113.7810 -409.9483 0.0000 0.0000 21981.7298 -27366.1626 310.6349 -49347.8925 -27192.0237 309.2134 472.8992 502.5949 309757.8180 22.1705 23.3441 PRESSURE: 41987000 -131.488 33.8681 77.8918 33.8681 292.497 66.756 77.8918 66.756 -632.467 GPRESSURE: 41987000 -155.913 -75.7844 77.1461 102.641 366.309 114.023 154.632 -38.3741 -495.81 PRESSAVG: 41987000 -76.4149 -20.2617 -15.3088 -20.2617 52.114 -13.6667 -15.3088 -13.6667 11.052 GPRESSAVG: 41987000 -75.6961 -18.8861 -14.5903 -17.9961 50.1535 -13.1704 -16.9089 -12.6508 10.638 TIMING: 41987000 CPU: 9086.27, 0.00856249/step Wall: 9086.27, 0.00856249/step, 19.0587 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41987000 1880.1898 10452.5015 6865.3044 91.5172 -67991.7794 -643.4183 0.0000 0.0000 21911.6979 -27433.9869 309.6453 -49345.6848 -27262.0749 310.8921 -157.1528 -95.1377 309510.8598 -4.4163 -4.9682 PRESSURE: 41987500 938.204 -201.797 -88.3056 -201.797 525.538 160.198 -88.3056 160.198 205.866 GPRESSURE: 41987500 872.369 -114.56 49.1549 -217.952 571.162 57.5254 -16.5435 126.356 324.281 PRESSAVG: 41987500 9.51133 -20.0941 -10.2181 -20.0941 -1.42562 -12.6792 -10.2181 -12.6792 -2.35746 GPRESSAVG: 41987500 13.0367 -20.8444 -7.3564 -21.3531 -0.509933 -14.2224 -11.0282 -14.2311 -2.3065 TIMING: 41987500 CPU: 9090.57, 0.00859622/step Wall: 9090.57, 0.00859622/step, 19.1326 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41987500 1845.0759 10401.4122 6838.3595 81.1608 -68231.7793 -385.1986 0.0000 0.0000 21849.7494 -27601.2200 308.7698 -49450.9694 -27422.5001 309.7809 556.5361 589.2707 309196.4089 1.9094 3.4068 LDB: ============= START OF LOAD BALANCING ============== 9092.81 LDB: ============== END OF LOAD BALANCING =============== 9092.81 LDB: =============== DONE WITH MIGRATION ================ 9092.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9093.16 LDB: Largest compute 143 load 0.040413 is 13.5% of average load 0.300285 LDB: Average compute 0.010263 is 3.4% of average load 0.300285 LDB: TIME 9093.16 LOAD: AVG 0.300285 MAX 0.333946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9093.17 LOAD: AVG 0.300285 MAX 0.333946 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9093.17 LOAD: AVG 0.300285 MAX 0.316722 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9093.17 LDB: =============== DONE WITH MIGRATION ================ 9093.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41988000 184.744 226.577 232.958 226.577 214.397 -247.527 232.958 -247.527 471.388 GPRESSURE: 41988000 111.206 329.768 210.71 159.921 419.213 -10.7912 116.923 -35.3165 389.31 PRESSAVG: 41988000 -30.5778 -66.1666 58.7151 -66.1666 6.60634 -32.8087 58.7151 -32.8087 12.8513 GPRESSAVG: 41988000 -32.4819 -64.4595 58.6319 -64.5023 6.43187 -32.5608 59.0921 -32.8765 13.1696 TIMING: 41988000 CPU: 9094.9, 0.00866311/step Wall: 9094.9, 0.00866311/step, 19.2802 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41988000 1875.3923 10335.5665 6858.5586 73.8651 -67720.8056 -731.4294 0.0000 0.0000 21699.8626 -27608.9898 306.6517 -49308.8524 -27448.7365 309.3714 290.1762 306.5766 310909.4070 -3.7067 -4.2935 PRESSURE: 41988500 72.8137 -11.2558 556.692 -11.2558 439.336 -56.4166 556.692 -56.4166 -193.657 GPRESSURE: 41988500 179.943 137.543 468.867 79.7069 516.466 -264.835 288.032 -237.508 -303.47 PRESSAVG: 41988500 -16.1775 36.6456 40.6932 36.6456 -25.1618 -84.4682 40.6932 -84.4682 -1.63484 GPRESSAVG: 41988500 -16.3357 36.3822 39.7641 34.5113 -22.669 -86.1762 42.3005 -84.1292 -3.25424 TIMING: 41988500 CPU: 9099.19, 0.00856514/step Wall: 9099.19, 0.00856514/step, 19.061 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41988500 1868.9131 10278.1256 6892.9880 87.9917 -68032.4472 -522.4533 0.0000 0.0000 21889.9647 -27536.9175 309.3381 -49426.8821 -27362.8248 309.6724 106.1642 130.9796 310710.5918 -14.3247 -14.0863 PRESSURE: 41989000 896.785 -136.32 -28.3825 -136.32 -447.087 -6.96156 -28.3825 -6.96156 249.012 GPRESSURE: 41989000 880.966 -209.099 75.7091 11.8975 -345.107 255.217 102.228 56.4185 205.245 PRESSAVG: 41989000 4.69154 -18.6025 21.0019 -18.6025 -23.9742 14.1506 21.0019 14.1506 0.879723 GPRESSAVG: 41989000 4.17327 -18.7608 20.7839 -19.0291 -25.3285 12.0603 21.167 14.8371 1.35618 TIMING: 41989000 CPU: 9103.51, 0.00864975/step Wall: 9103.51, 0.00864975/step, 19.2481 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41989000 1884.8749 10336.8141 6829.8109 99.4913 -68015.4229 -427.4165 0.0000 0.0000 21828.0172 -27463.8309 308.4627 -49291.8481 -27293.3974 308.9130 232.9035 247.0350 311858.9020 -6.1343 -6.5997 LDB: ============= START OF LOAD BALANCING ============== 9106.62 LDB: ============== END OF LOAD BALANCING =============== 9106.62 LDB: =============== DONE WITH MIGRATION ================ 9106.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9106.98 LDB: Largest compute 144 load 0.036666 is 12.1% of average load 0.304223 LDB: Average compute 0.010230 is 3.4% of average load 0.304223 LDB: TIME 9106.98 LOAD: AVG 0.304223 MAX 0.332913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9106.98 LOAD: AVG 0.304223 MAX 0.332913 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9106.99 LOAD: AVG 0.304223 MAX 0.320689 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9106.99 LDB: =============== DONE WITH MIGRATION ================ 9107 Info: useSync: 1 useProxySync: 0 PRESSURE: 41989500 575.481 -184.331 -115.017 -184.331 411.624 -35.1182 -115.017 -35.1182 363.161 GPRESSURE: 41989500 726.646 -497.248 -62.4144 -115.023 340.853 -35.1456 37.072 -74.6946 379.8 PRESSAVG: 41989500 125.587 -43.4285 27.5002 -43.4285 -34.1988 13.2503 27.5002 13.2503 18.653 GPRESSAVG: 41989500 124.237 -44.164 27.4349 -45.3546 -33.5371 14.7327 25.7205 13.0816 20.8261 TIMING: 41989500 CPU: 9107.82, 0.00862087/step Wall: 9107.82, 0.00862087/step, 19.1826 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41989500 1854.2243 10350.9378 6849.4243 77.1202 -67989.7511 -433.3705 0.0000 0.0000 21819.5801 -27471.8349 308.3435 -49291.4150 -27313.1056 308.6994 450.0888 482.4329 310709.4927 36.6802 37.1752 WRITING COORDINATES TO DCD FILE AT STEP 41990000 WRITING COORDINATES TO RESTART FILE AT STEP 41990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41990000 271.454 442.683 89.7304 442.683 -204.571 -233.005 89.7304 -233.005 -194.25 GPRESSURE: 41990000 257.896 299.12 192.248 502.759 -352.042 -108.127 26.1746 -322.265 -11.0697 PRESSAVG: 41990000 72.4892 -39.4019 67.8278 -39.4019 -18.4189 -24.9409 67.8278 -24.9409 -8.35947 GPRESSAVG: 41990000 71.8182 -38.8803 67.6496 -38.1338 -16.2952 -26.7844 66.2643 -24.2062 -8.0932 TIMING: 41990000 CPU: 9112.1, 0.00856183/step Wall: 9112.1, 0.00856183/step, 19.0501 hours remaining, 3820.882812 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: 41990000 1812.3260 10449.6404 6897.2386 88.8625 -67366.4572 -920.4200 0.0000 0.0000 21925.7609 -27113.0488 309.8440 -49038.8097 -26943.4938 310.0773 -42.4554 -35.0719 311548.5425 15.2369 15.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41990000 PRESSURE: 41990500 -217.805 -218.643 140.671 -218.643 495.995 -308.827 140.671 -308.827 -232.775 GPRESSURE: 41990500 -226.236 -58.4144 263.97 -189.83 507.5 -224.485 71.4376 -467.795 -160.647 PRESSAVG: 41990500 23.7885 -2.41944 4.91607 -2.41944 -43.1919 41.8825 4.91607 41.8825 15.2965 GPRESSAVG: 41990500 22.7208 0.210113 3.50398 -3.58664 -42.4319 41.6503 5.43899 42.528 15.1459 TIMING: 41990500 CPU: 9116.4, 0.0085882/step Wall: 9116.4, 0.0085882/step, 19.1076 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41990500 1845.8353 10345.9305 6868.1232 88.0876 -67620.3090 -586.0114 0.0000 0.0000 22238.8045 -26819.5392 314.2678 -49058.3438 -26640.7925 312.7543 15.1380 40.2055 310605.7658 -1.3690 -1.5217 LDB: ============= START OF LOAD BALANCING ============== 9120.35 LDB: ============== END OF LOAD BALANCING =============== 9120.35 LDB: =============== DONE WITH MIGRATION ================ 9120.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9120.69 LDB: Largest compute 138 load 0.038527 is 13.0% of average load 0.295659 LDB: Average compute 0.010174 is 3.4% of average load 0.295659 LDB: TIME 9120.7 LOAD: AVG 0.295659 MAX 0.327632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9120.7 LOAD: AVG 0.295659 MAX 0.327632 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9120.7 LOAD: AVG 0.295659 MAX 0.311836 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9120.7 LDB: =============== DONE WITH MIGRATION ================ 9120.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41991000 -145.05 111.023 -500.389 111.023 -155.595 123.9 -500.389 123.9 -393.323 GPRESSURE: 41991000 -307.256 -57.8162 -431.382 -17.3453 -69.8083 72.0193 -254.104 49.7653 -250.454 PRESSAVG: 41991000 8.08092 -5.28534 -23.2812 -5.28534 -47.8351 -6.9627 -23.2812 -6.9627 -0.443985 GPRESSAVG: 41991000 9.75185 -6.5475 -21.1586 -6.61012 -46.9842 -6.31466 -23.5518 -5.81142 -0.995078 TIMING: 41991000 CPU: 9120.68, 0.00857745/step Wall: 9120.68, 0.00857745/step, 19.0824 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41991000 1913.6758 10385.1386 6847.7107 87.9712 -67865.1144 -416.8759 0.0000 0.0000 21922.7434 -27124.7506 309.8014 -49047.4940 -26957.2578 311.7186 -231.3227 -209.1726 311547.4790 -13.3994 -12.7425 PRESSURE: 41991500 99.5263 -126.455 -19.1137 -126.455 661.452 32.0738 -19.1137 32.0738 -440.894 GPRESSURE: 41991500 245.31 -147.219 -185.829 -192.156 522.94 77.0139 103.01 151.452 -399.755 PRESSAVG: 41991500 3.42005 -8.50438 48.8977 -8.50438 -60.0963 -36.339 48.8977 -36.339 -1.07695 GPRESSAVG: 41991500 3.71772 -8.48043 46.3636 -8.78902 -61.2999 -36.3557 46.7591 -37.1458 -0.0321448 TIMING: 41991500 CPU: 9124.92, 0.00848007/step Wall: 9124.92, 0.00848007/step, 18.8646 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41991500 1811.0205 10396.4655 6864.3510 74.2863 -67860.7781 -506.7480 0.0000 0.0000 21999.1115 -27222.2911 310.8806 -49221.4027 -27046.5721 310.9343 106.6949 122.8318 312667.4465 -19.2511 -19.2048 PRESSURE: 41992000 -306.976 -194.674 -109.526 -194.674 -245.336 116.234 -109.526 116.234 345.768 GPRESSURE: 41992000 -167.392 106.071 -153.336 -32.8547 -285.047 240.887 -92.741 86.5094 228.545 PRESSAVG: 41992000 -64.7589 -63.5048 -12.5127 -63.5048 69.8673 -47.6373 -12.5127 -47.6373 -19.5814 GPRESSAVG: 41992000 -66.7426 -60.6423 -10.1429 -63.5949 68.3945 -48.7882 -12.3236 -46.1538 -20.3937 TIMING: 41992000 CPU: 9129.22, 0.00859038/step Wall: 9129.22, 0.00859038/step, 19.1088 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41992000 1869.4569 10389.3487 6878.9332 91.3579 -67844.9418 -620.0448 0.0000 0.0000 21868.2861 -27367.6039 309.0318 -49235.8900 -27204.5712 310.2322 -68.8480 -74.6314 312398.4594 -4.8243 -6.2472 LDB: ============= START OF LOAD BALANCING ============== 9134.08 LDB: ============== END OF LOAD BALANCING =============== 9134.08 LDB: =============== DONE WITH MIGRATION ================ 9134.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9134.43 LDB: Largest compute 143 load 0.040815 is 13.7% of average load 0.297438 LDB: Average compute 0.010202 is 3.4% of average load 0.297438 LDB: TIME 9134.43 LOAD: AVG 0.297438 MAX 0.330498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9134.43 LOAD: AVG 0.297438 MAX 0.330498 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9134.44 LOAD: AVG 0.297438 MAX 0.313548 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9134.44 LDB: =============== DONE WITH MIGRATION ================ 9134.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 41992500 36.6482 -119.91 109.222 -119.91 190.328 245.703 109.222 245.703 20.4267 GPRESSURE: 41992500 -9.09673 -47.1849 20.4853 -62.3999 96.6658 269.033 138.954 197.779 250.542 PRESSAVG: 41992500 62.9683 -37.1915 13.235 -37.1915 4.89682 0.825317 13.235 0.825317 3.77472 GPRESSAVG: 41992500 62.8344 -37.2556 12.8221 -36.448 2.23675 -0.353299 11.1923 -0.0222497 6.00027 TIMING: 41992500 CPU: 9133.56, 0.00867936/step Wall: 9133.56, 0.00867936/step, 19.3056 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41992500 1909.2464 10341.7844 6907.8927 88.0685 -67997.8542 -407.9031 0.0000 0.0000 22127.7258 -27031.0395 312.6981 -49158.7654 -26850.5780 311.0024 82.4677 112.7036 311879.2049 23.8800 23.6905 PRESSURE: 41993000 182.934 171.756 -595.827 171.756 377.989 -7.42384 -595.827 -7.42383 -337.749 GPRESSURE: 41993000 253.183 6.9515 -513.848 78.9433 366.602 -104.14 -657.498 174.841 -274.951 PRESSAVG: 41993000 -27.2934 -29.7478 -77.0466 -29.7478 12.5017 36.4915 -77.0466 36.4915 7.99636 GPRESSAVG: 41993000 -26.791 -27.7268 -78.4287 -31.7888 13.9098 37.1593 -76.8773 37.3702 6.97107 TIMING: 41993000 CPU: 9137.81, 0.00850595/step Wall: 9137.81, 0.00850595/step, 18.9187 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41993000 1880.5520 10395.0531 6871.9874 84.9538 -67844.6058 -576.5813 0.0000 0.0000 21844.1472 -27344.4936 308.6907 -49188.6408 -27178.4330 311.4686 74.3911 114.9449 311316.6375 -2.2651 -1.9700 PRESSURE: 41993500 -402.469 388.291 -72.8007 388.291 -760.386 224.195 -72.8007 224.195 -139.497 GPRESSURE: 41993500 -314.905 435.548 -179.336 410.823 -593.576 223.398 -57.898 148.522 -364.219 PRESSAVG: 41993500 26.5906 -3.21375 -23.1808 -3.21375 -39.8258 14.5918 -23.1808 14.5918 -8.5127 GPRESSAVG: 41993500 26.7516 -5.24003 -24.0963 -2.31218 -40.2854 14.9408 -21.731 11.7353 -8.73944 TIMING: 41993500 CPU: 9142.04, 0.00844681/step Wall: 9142.04, 0.00844681/step, 18.7859 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41993500 1838.5687 10321.8536 6877.2217 94.1927 -67763.0689 -698.8886 0.0000 0.0000 21979.7894 -27350.3313 310.6075 -49330.1208 -27178.9682 309.7777 -434.1172 -424.2334 311247.7590 -7.2493 -7.4244 LDB: ============= START OF LOAD BALANCING ============== 9147.68 LDB: ============== END OF LOAD BALANCING =============== 9147.68 LDB: =============== DONE WITH MIGRATION ================ 9147.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9148.02 LDB: Largest compute 132 load 0.039726 is 13.4% of average load 0.297245 LDB: Average compute 0.010222 is 3.4% of average load 0.297245 LDB: TIME 9148.02 LOAD: AVG 0.297245 MAX 0.321751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9148.03 LOAD: AVG 0.297245 MAX 0.321751 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9148.03 LOAD: AVG 0.297245 MAX 0.313537 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9148.03 LDB: =============== DONE WITH MIGRATION ================ 9148.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41994000 -322.754 196.72 202.919 196.72 -190.285 -201.766 202.919 -201.766 -159.091 GPRESSURE: 41994000 -218.949 164.74 443.822 94.1404 -408.553 -207.219 134.113 -101.266 19.0445 PRESSAVG: 41994000 52.6764 33.5709 -66.3182 33.5709 -6.51213 -26.7579 -66.3182 -26.7579 -26.7912 GPRESSAVG: 41994000 53.3794 34.7608 -65.3733 31.235 -6.40841 -27.4407 -65.207 -25.0596 -26.4251 TIMING: 41994000 CPU: 9146.3, 0.00853794/step Wall: 9146.3, 0.00853794/step, 18.9874 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41994000 1860.6095 10244.2684 6877.9476 89.1499 -67497.6104 -637.2778 0.0000 0.0000 21978.6594 -27084.2534 310.5915 -49062.9127 -26910.8298 310.4801 -224.0436 -202.8190 310853.6597 6.4577 6.8486 PRESSURE: 41994500 358.898 152.654 218.762 152.654 -615.223 86.7926 218.762 86.7926 180.318 GPRESSURE: 41994500 197.655 129.842 216.949 98.4951 -561.416 205.602 122.256 9.14988 308.296 PRESSAVG: 41994500 30.3196 1.48381 -23.2268 1.48381 -20.62 12.2693 -23.2268 12.2693 -3.52665 GPRESSAVG: 41994500 29.0805 3.82597 -22.1716 3.64849 -20.4482 10.0962 -22.5689 14.0027 -6.16413 TIMING: 41994500 CPU: 9150.54, 0.00846236/step Wall: 9150.54, 0.00846236/step, 18.8182 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41994500 1821.2397 10341.0229 6914.3613 77.4762 -67806.1590 -574.1025 0.0000 0.0000 21956.5513 -27269.6101 310.2791 -49226.1614 -27102.7362 309.7148 -25.3360 -18.4884 310606.0046 2.0577 0.8227 WRITING COORDINATES TO DCD FILE AT STEP 41995000 WRITING COORDINATES TO RESTART FILE AT STEP 41995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41995000 4.66344 52.6801 -167.273 52.6801 -550.15 148.997 -167.273 148.997 34.5743 GPRESSURE: 41995000 -45.2019 217.561 -142.09 101.307 -509.137 194.554 -226.638 52.642 90.7716 PRESSAVG: 41995000 8.91162 -30.661 7.05394 -30.661 -40.1574 -3.758 7.05394 -3.758 9.32101 GPRESSAVG: 41995000 9.06122 -28.544 7.19149 -32.1626 -39.4478 -6.25185 6.16042 -4.88233 8.96118 TIMING: 41995000 CPU: 9154.82, 0.00857552/step Wall: 9154.82, 0.00857552/step, 19.0686 hours remaining, 3820.882812 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: 41995000 1860.8095 10316.3139 6813.8302 87.6018 -67927.7989 -582.9717 0.0000 0.0000 21963.4362 -27468.7789 310.3764 -49432.2151 -27301.4014 310.1457 -170.3042 -154.5226 311700.7588 -7.3082 -7.1418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41995000 PRESSURE: 41995500 182.794 -719.243 -39.8554 -719.243 177.364 -660.838 -39.8554 -660.838 104.448 GPRESSURE: 41995500 396.023 -692.63 -99.4234 -369.102 101.579 -461.952 -172.734 -767.745 30.0459 PRESSAVG: 41995500 92.3814 -4.85786 17.735 -4.85786 -95.1638 -29.6464 17.735 -29.6464 -8.24806 GPRESSAVG: 41995500 90.7945 -6.49586 16.8619 -3.10794 -98.2851 -29.2876 16.9147 -28.2439 -7.50212 TIMING: 41995500 CPU: 9159.09, 0.00852943/step Wall: 9159.09, 0.00852943/step, 18.9649 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41995500 1809.9616 10482.7819 6854.3381 84.6548 -67969.4346 -593.1878 0.0000 0.0000 21887.5230 -27443.3630 309.3036 -49330.8859 -27283.0144 309.7381 154.8687 175.8826 311066.8995 -3.6768 -4.9976 LDB: ============= START OF LOAD BALANCING ============== 9161.32 LDB: ============== END OF LOAD BALANCING =============== 9161.32 LDB: =============== DONE WITH MIGRATION ================ 9161.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9161.66 LDB: Largest compute 3186 load 0.037153 is 12.5% of average load 0.298090 LDB: Average compute 0.010220 is 3.4% of average load 0.298090 LDB: TIME 9161.66 LOAD: AVG 0.29809 MAX 0.322196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9161.66 LOAD: AVG 0.29809 MAX 0.322196 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9161.66 LOAD: AVG 0.29809 MAX 0.314323 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9161.67 LDB: =============== DONE WITH MIGRATION ================ 9161.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41996000 -84.4739 -421.545 -82.9213 -421.545 -267.173 -212.139 -82.9213 -212.139 583.95 GPRESSURE: 41996000 -66.3392 -328.817 43.7689 -321.974 -66.1705 -111.919 -170.327 -176.173 417.875 PRESSAVG: 41996000 29.0483 13.9707 11.9771 13.9707 -63.1315 32.9356 11.9771 32.9356 2.0744 GPRESSAVG: 41996000 29.0467 13.6914 11.1959 15.9787 -62.7968 34.8762 15.5564 32.4833 0.876165 TIMING: 41996000 CPU: 9163.35, 0.00853248/step Wall: 9163.35, 0.00853248/step, 18.9705 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41996000 1856.5020 10361.3544 6823.5939 75.5802 -67649.3204 -729.3202 0.0000 0.0000 22013.8360 -27247.7741 311.0886 -49261.6101 -27068.5201 310.5760 77.4342 95.1216 311320.0883 -10.6696 -10.9580 PRESSURE: 41996500 222.157 -109.064 -0.230467 -109.064 834.972 16.6455 -0.230467 16.6455 421.93 GPRESSURE: 41996500 242.909 -136.336 127.484 -43.6932 851.613 101.245 177.741 -27.9401 496.382 PRESSAVG: 41996500 8.48566 -4.5233 5.77478 -4.5233 1.77864 55.8189 5.77478 55.8189 0.644177 GPRESSAVG: 41996500 7.55235 -5.82521 5.54789 -3.344 0.00616391 55.9564 2.66999 54.6505 -0.443034 TIMING: 41996500 CPU: 9167.63, 0.0085468/step Wall: 9167.63, 0.0085468/step, 19.0012 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41996500 1878.1962 10330.0885 6832.4084 97.5532 -68113.7706 -325.3283 0.0000 0.0000 22035.4924 -27265.3601 311.3947 -49300.8525 -27090.1887 310.7948 493.0198 530.3011 309604.0987 3.6362 2.3718 PRESSURE: 41997000 6.58401 9.94484 186.636 9.94484 128.842 68.6426 186.636 68.6426 -289.623 GPRESSURE: 41997000 166.124 -201.271 198.12 163.659 82.0047 -4.95929 155.213 -17.2562 -366.382 PRESSAVG: 41997000 1.57921 13.4101 8.75048 13.4101 -0.602177 -17.4991 8.75048 -17.4991 -14.1358 GPRESSAVG: 41997000 1.5297 15.1023 9.70115 13.5387 -0.76109 -16.6968 7.97133 -17.9358 -13.4959 TIMING: 41997000 CPU: 9171.88, 0.00850373/step Wall: 9171.88, 0.00850373/step, 18.9043 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41997000 1808.6298 10401.1464 6831.9360 101.1294 -67903.2969 -581.6380 0.0000 0.0000 21844.0423 -27498.0510 308.6892 -49342.0933 -27331.2827 309.0926 -51.3989 -39.4177 309313.7611 -4.3863 -4.2424 LDB: ============= START OF LOAD BALANCING ============== 9174.95 LDB: ============== END OF LOAD BALANCING =============== 9174.95 LDB: =============== DONE WITH MIGRATION ================ 9174.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9175.29 LDB: Largest compute 134 load 0.038523 is 13.0% of average load 0.296910 LDB: Average compute 0.010218 is 3.4% of average load 0.296910 LDB: TIME 9175.29 LOAD: AVG 0.29691 MAX 0.321486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9175.3 LOAD: AVG 0.29691 MAX 0.321486 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9175.3 LOAD: AVG 0.29691 MAX 0.313072 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9175.3 LDB: =============== DONE WITH MIGRATION ================ 9175.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41997500 8.79418 1.10262 292.044 1.10262 -309.555 10.9056 292.044 10.9056 223.118 GPRESSURE: 41997500 20.0826 37.073 365.002 49.7242 -260.702 -20.3396 150.023 15.5974 133.781 PRESSAVG: 41997500 -3.13362 -22.7441 -13.0597 -22.7441 54.1823 15.5543 -13.0597 15.5543 -14.6381 GPRESSAVG: 41997500 -3.0918 -23.008 -13.6666 -23.1491 53.7996 14.9107 -11.4714 16.7337 -15.8366 TIMING: 41997500 CPU: 9176.11, 0.008453/step Wall: 9176.11, 0.008453/step, 18.7903 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41997500 1872.5726 10239.1859 6874.0220 84.0851 -67858.4411 -554.0185 0.0000 0.0000 21900.2819 -27442.3120 309.4839 -49342.5940 -27268.7050 309.7922 -25.8810 -35.6130 310772.6685 12.1368 11.6238 PRESSURE: 41998000 153.471 -265.686 -79.6401 -265.686 -136.166 -178.364 -79.6401 -178.364 -88.813 GPRESSURE: 41998000 122.277 -597.432 -57.421 -101.569 -150.544 -331.309 -223.024 -267.441 -1.41278 PRESSAVG: 41998000 82.8667 26.8324 -33.8772 26.8324 -36.6581 -18.7116 -33.8772 -18.7116 8.53301 GPRESSAVG: 41998000 83.8109 25.262 -33.5683 28.4152 -36.7779 -19.7413 -32.7069 -19.2747 8.31118 TIMING: 41998000 CPU: 9180.36, 0.00850831/step Wall: 9180.36, 0.00850831/step, 18.9121 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41998000 1827.7660 10391.6845 6868.1271 76.4652 -67854.7550 -537.2803 0.0000 0.0000 21928.5023 -27299.4903 309.8827 -49227.9926 -27126.1145 310.3280 -23.8360 -9.8933 311081.2296 18.2472 18.4481 PRESSURE: 41998500 -70.576 643.426 -75.7222 643.426 46.0852 -42.0434 -75.7222 -42.0434 -359.272 GPRESSURE: 41998500 -133.289 330.257 -210.394 604.892 89.1229 162.613 92.8465 -154.704 -313.339 PRESSAVG: 41998500 23.3568 37.2166 -39.4855 37.2166 -41.2248 12.5456 -39.4855 12.5456 -15 GPRESSAVG: 41998500 23.546 35.2354 -39.6249 37.1099 -40.877 13.7558 -37.6952 11.9158 -16.3132 TIMING: 41998500 CPU: 9184.62, 0.00851203/step Wall: 9184.62, 0.00851203/step, 18.9192 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41998500 1873.9778 10376.7421 6948.5931 93.4027 -67580.5503 -798.0718 0.0000 0.0000 22055.7147 -27030.1916 311.6804 -49085.9064 -26868.3957 310.8325 -127.9208 -119.1684 311258.0772 -10.9560 -11.2147 LDB: ============= START OF LOAD BALANCING ============== 9188.59 LDB: ============== END OF LOAD BALANCING =============== 9188.59 LDB: =============== DONE WITH MIGRATION ================ 9188.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9188.94 LDB: Largest compute 952 load 0.040235 is 13.3% of average load 0.303030 LDB: Average compute 0.010239 is 3.4% of average load 0.303030 LDB: TIME 9188.94 LOAD: AVG 0.30303 MAX 0.328348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9188.95 LOAD: AVG 0.30303 MAX 0.328348 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9188.95 LOAD: AVG 0.30303 MAX 0.319452 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9188.95 LDB: =============== DONE WITH MIGRATION ================ 9188.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41999000 505.121 223.546 -313.656 223.546 235.341 532.344 -313.656 532.344 -45.2482 GPRESSURE: 41999000 337.404 281.568 -376.919 96.2009 349.064 567.143 -361.981 467.184 55.8134 PRESSAVG: 41999000 -0.644177 49.2981 -38.6455 49.2981 -13.451 44.0539 -38.6455 44.0539 -12.0502 GPRESSAVG: 41999000 -1.32341 51.3864 -39.9172 48.3141 -13.397 45.2411 -41.1002 43.4689 -10.5133 TIMING: 41999000 CPU: 9188.93, 0.00863391/step Wall: 9188.93, 0.00863391/step, 19.1889 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41999000 1864.3796 10447.4293 6890.5736 84.4446 -67761.4987 -575.6684 0.0000 0.0000 21912.7282 -27137.6118 309.6598 -49050.3400 -26973.1482 311.5331 231.7380 247.4274 310077.1598 -8.7151 -8.4112 PRESSURE: 41999500 27.079 25.1479 -438.267 25.1479 200.593 -146.695 -438.267 -146.695 265.222 GPRESSURE: 41999500 86.0532 -145.38 -397.691 -127.886 155.544 -232.309 -510.263 -90.3384 283.624 PRESSAVG: 41999500 105.062 72.1892 -67.606 72.1892 5.60274 -33.5675 -67.606 -33.5675 -10.1824 GPRESSAVG: 41999500 105.218 70.2474 -65.8041 75.115 5.00682 -31.9593 -68.2617 -34.2891 -11.1317 TIMING: 41999500 CPU: 9193.19, 0.00850725/step Wall: 9193.19, 0.00850725/step, 18.9062 hours remaining, 3820.882812 MB of memory in use. ENERGY: 41999500 1902.6942 10351.9837 6802.0593 85.7923 -67935.7865 -668.2068 0.0000 0.0000 22303.9839 -27157.4799 315.1889 -49461.4638 -26978.1481 311.7660 164.2981 175.0737 309954.6654 33.4940 33.0310 WRITING COORDINATES TO DCD FILE AT STEP 42000000 WRITING COORDINATES TO RESTART FILE AT STEP 42000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42000000 -565.101 4.70416 -137.712 4.70416 -343.35 117.791 -137.712 117.791 -14.5693 GPRESSURE: 42000000 -421.379 -77.4044 -21.6677 172.142 -399.797 133.47 -43.7478 325.12 -4.74111 PRESSAVG: 42000000 71.2786 3.36802 -30.6149 3.36802 -78.3225 -32.7129 -30.6149 -32.7129 -3.4954 GPRESSAVG: 42000000 71.319 6.79446 -31.8919 2.65178 -78.6532 -31.2476 -29.9179 -30.7102 -2.75803 TIMING: 42000000 CPU: 9197.48, 0.0085919/step Wall: 9197.48, 0.0085919/step, 19.0931 hours remaining, 3820.882812 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: 42000000 1867.6325 10426.5618 6814.3670 85.1918 -67739.2676 -694.8853 0.0000 0.0000 21887.8428 -27352.5570 309.3082 -49240.3998 -27187.3790 310.6484 -307.6735 -275.3056 311177.2881 -3.5131 -3.3641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000000 LDB: ============= START OF LOAD BALANCING ============== 9202.27 LDB: ============== END OF LOAD BALANCING =============== 9202.27 LDB: =============== DONE WITH MIGRATION ================ 9202.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9202.61 LDB: Largest compute 952 load 0.039123 is 13.2% of average load 0.296776 LDB: Average compute 0.010213 is 3.4% of average load 0.296776 LDB: TIME 9202.62 LOAD: AVG 0.296776 MAX 0.324963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9202.62 LOAD: AVG 0.296776 MAX 0.324963 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9202.62 LOAD: AVG 0.296776 MAX 0.312539 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9202.62 LDB: =============== DONE WITH MIGRATION ================ 9202.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 42000500 -35.7311 126.228 -112.573 126.228 182.327 -41.0995 -112.573 -41.0995 -206.199 GPRESSURE: 42000500 -29.2529 30.115 -51.9635 105.69 249.523 -30.1152 22.5182 -84.2381 -195.938 PRESSAVG: 42000500 35.8069 -11.7843 15.7701 -11.7843 -4.88721 16.4971 15.7701 16.4971 -9.71859 GPRESSAVG: 42000500 37.1456 -11.7526 16.5887 -11.549 -6.30647 16.5425 13.6816 16.3522 -11.5016 TIMING: 42000500 CPU: 9201.76, 0.00855895/step Wall: 9201.76, 0.00855895/step, 19.0187 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42000500 1913.8489 10347.3262 6778.5135 77.7424 -67850.2454 -573.5252 0.0000 0.0000 22118.5317 -27187.8078 312.5681 -49306.3396 -27025.1035 310.9381 -19.8679 8.1106 310705.2382 7.0670 6.4459 PRESSURE: 42001000 -35.2454 -43.283 392.938 -43.283 32.2124 3.6108 392.938 3.6108 372.337 GPRESSURE: 42001000 -5.90141 -260.947 458.049 -163.372 -30.6753 -135.232 291.539 -41.2466 423.349 PRESSAVG: 42001000 -28.6152 -11.2371 14.421 -11.2371 -21.3224 -61.7881 14.421 -61.7881 -11.4951 GPRESSAVG: 42001000 -29.4571 -11.1809 15.0503 -11.4827 -22.0562 -62.6942 11.9417 -63.2371 -9.89582 TIMING: 42001000 CPU: 9206.04, 0.00854765/step Wall: 9206.04, 0.00854765/step, 18.9924 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42001000 1833.3275 10256.7763 6781.0373 77.0236 -67907.7101 -555.7691 0.0000 0.0000 21962.0173 -27553.2971 310.3564 -49515.3145 -27378.3068 310.0213 123.1014 128.9242 311292.9076 -20.4775 -20.4697 PRESSURE: 42001500 42.3457 91.6105 -73.7498 91.6105 -528.514 157.132 -73.7498 157.132 823.805 GPRESSURE: 42001500 -26.2481 163.979 -169.691 95.4285 -377.536 227.131 -113.907 27.2633 813.322 PRESSAVG: 42001500 24.9423 8.5334 10.6474 8.5334 -20.7843 -34.2054 10.6474 -34.2054 2.5733 GPRESSAVG: 42001500 24.0074 7.98787 9.11534 7.41742 -20.8742 -34.1543 10.7286 -32.2863 2.18727 TIMING: 42001500 CPU: 9210.32, 0.00857193/step Wall: 9210.32, 0.00857193/step, 19.0452 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42001500 1863.1616 10488.2194 6857.9804 76.0833 -67673.7631 -648.0614 0.0000 0.0000 21735.9768 -27300.4031 307.1621 -49036.3798 -27142.0777 310.3351 112.5456 136.5128 310687.6114 2.2438 1.7735 LDB: ============= START OF LOAD BALANCING ============== 9215.98 LDB: ============== END OF LOAD BALANCING =============== 9215.98 LDB: =============== DONE WITH MIGRATION ================ 9215.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9216.33 LDB: Largest compute 952 load 0.039713 is 13.1% of average load 0.302738 LDB: Average compute 0.010226 is 3.4% of average load 0.302738 LDB: TIME 9216.33 LOAD: AVG 0.302738 MAX 0.330643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9216.34 LOAD: AVG 0.302738 MAX 0.330643 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9216.34 LOAD: AVG 0.302738 MAX 0.319203 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9216.34 LDB: =============== DONE WITH MIGRATION ================ 9216.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 42002000 248.492 173.305 -339.823 173.305 669.357 -146.319 -339.823 -146.319 721.09 GPRESSURE: 42002000 272.686 189.866 -439.178 66.9831 640.406 -127.256 -482.783 -83.6272 885.656 PRESSAVG: 42002000 45.6753 41.7046 -25.7246 41.7046 -28.0452 -52.8022 -25.7246 -52.8022 32.665 GPRESSAVG: 42002000 45.9516 42.2621 -26.528 42.0846 -29.1865 -53.9125 -26.359 -54.0568 34.0919 TIMING: 42002000 CPU: 9214.63, 0.00862372/step Wall: 9214.63, 0.00862372/step, 19.159 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42002000 1834.6715 10325.9752 6813.9335 87.1992 -67792.9939 -530.4152 0.0000 0.0000 21954.7288 -27306.9008 310.2534 -49261.6297 -27140.4250 309.3458 546.3130 599.5830 310253.1535 16.7650 16.9523 PRESSURE: 42002500 -276.215 34.1124 253.531 34.1124 -797.882 -12.8695 253.531 -12.8695 -423.849 GPRESSURE: 42002500 -271.811 -41.519 473.576 -119.393 -695.301 42.7981 223.473 220.352 -444.81 PRESSAVG: 42002500 111.125 2.91374 -10.9343 2.91374 -27.7753 -20.3286 -10.9343 -20.3286 -20.8268 GPRESSAVG: 42002500 108.962 2.03542 -8.73889 4.45926 -27.9191 -18.6838 -12.7752 -19.7705 -21.1936 TIMING: 42002500 CPU: 9218.9, 0.00852479/step Wall: 9218.9, 0.00852479/step, 18.9381 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42002500 1908.7957 10395.5535 6850.9640 82.0699 -67456.2429 -972.8517 0.0000 0.0000 21997.4748 -27194.2368 310.8574 -49191.7116 -27014.2187 311.5252 -499.3156 -470.6407 311142.9847 20.8410 19.9498 PRESSURE: 42003000 -103.95 182.5 192.056 182.5 349.739 -16.8493 192.056 -16.8493 952.56 GPRESSURE: 42003000 78.1264 26.0683 240.133 114.913 245.436 20.8502 23.5342 -81.6563 959.41 PRESSAVG: 42003000 10.4401 -46.8932 -8.44499 -46.8932 -4.99779 67.4988 -8.44499 67.4988 -12.5231 GPRESSAVG: 42003000 11.1108 -48.2023 -9.21333 -47.8192 -5.90897 67.0436 -7.94279 67.6039 -11.4453 TIMING: 42003000 CPU: 9223.16, 0.00852387/step Wall: 9223.16, 0.00852387/step, 18.9348 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42003000 1839.5594 10497.5481 6832.1103 85.2194 -67978.3156 -507.3863 0.0000 0.0000 21977.6482 -27253.6166 310.5772 -49231.2648 -27095.9977 311.0755 399.4496 427.6574 310485.7769 -2.3603 -2.0812 PRESSURE: 42003500 218.986 -319.79 -10.0289 -319.79 151.56 -250.563 -10.0289 -250.563 474.93 GPRESSURE: 42003500 234.465 -349.954 -62.5454 -358.395 240.07 -215.107 9.63213 -118.985 391.875 PRESSAVG: 42003500 64.0033 -35.2479 14.6369 -35.2479 -51.8799 -9.31311 14.6369 -9.31311 -7.15328 GPRESSAVG: 42003500 66.0647 -33.4889 16.0911 -38.7186 -52.5704 -9.95984 13.9863 -10.1134 -7.96761 TIMING: 42003500 CPU: 9227.41, 0.00850623/step Wall: 9227.41, 0.00850623/step, 18.8945 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42003500 1880.5470 10291.9864 6814.3332 78.7546 -67963.8740 -568.8344 0.0000 0.0000 22227.0317 -27240.0554 314.1014 -49467.0871 -27065.5748 310.0894 281.8251 288.8031 309810.1918 1.6567 1.8422 LDB: ============= START OF LOAD BALANCING ============== 9229.65 LDB: ============== END OF LOAD BALANCING =============== 9229.65 LDB: =============== DONE WITH MIGRATION ================ 9229.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9229.99 LDB: Largest compute 754 load 0.038670 is 13.0% of average load 0.297805 LDB: Average compute 0.010216 is 3.4% of average load 0.297805 LDB: TIME 9229.99 LOAD: AVG 0.297805 MAX 0.323862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9229.99 LOAD: AVG 0.297805 MAX 0.323862 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9229.99 LOAD: AVG 0.297805 MAX 0.313865 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9230 LDB: =============== DONE WITH MIGRATION ================ 9230 Info: useSync: 1 useProxySync: 0 PRESSURE: 42004000 -785.79 -150.513 8.59017 -150.513 -780.729 412.49 8.59017 412.49 -723.833 GPRESSURE: 42004000 -756.024 -95.4156 127.064 249.39 -771.523 494.071 39.4697 472.596 -766.845 PRESSAVG: 42004000 1.96613 -58.4083 -45.6166 -58.4083 -33.6173 21.9134 -45.6166 21.9134 25.4093 GPRESSAVG: 42004000 3.90495 -56.4239 -47.0555 -60.5096 -35.0995 23.4275 -45.7069 23.2941 27.186 TIMING: 42004000 CPU: 9231.68, 0.00853791/step Wall: 9231.68, 0.00853791/step, 18.9636 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42004000 1830.0962 10387.9945 6821.6363 94.0122 -67587.8056 -991.3220 0.0000 0.0000 21937.5914 -27507.7971 310.0112 -49445.3885 -27327.2859 309.7193 -763.4507 -764.7972 310383.5447 -2.0806 -1.3362 PRESSURE: 42004500 7.3282 -165.094 -43.637 -165.094 104.832 438.237 -43.637 438.237 -569.179 GPRESSURE: 42004500 12.6396 -107.674 -103.105 -222.16 73.4266 270.757 22.3477 657.257 -466.978 PRESSAVG: 42004500 -1.22003 45.7557 -39.8392 45.7557 -21.8139 -11.1871 -39.8392 -11.1871 -11.5582 GPRESSAVG: 42004500 -0.223551 42.6642 -40.2996 45.5283 -22.1734 -10.1962 -42.3918 -11.7028 -11.3011 TIMING: 42004500 CPU: 9235.94, 0.00852456/step Wall: 9235.94, 0.00852456/step, 18.9328 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42004500 1795.5262 10271.8459 6819.0327 88.3002 -67738.4665 -573.1296 0.0000 0.0000 21939.2609 -27397.6303 310.0348 -49336.8911 -27224.1760 309.7536 -152.3396 -126.9706 311504.8208 -11.5307 -11.2327 WRITING COORDINATES TO DCD FILE AT STEP 42005000 WRITING COORDINATES TO RESTART FILE AT STEP 42005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42005000 61.6084 -169.244 187.024 -169.244 232.172 -25.4052 187.024 -25.4052 160.774 GPRESSURE: 42005000 -29.7036 -82.0488 120.797 -170.209 278.351 -129.583 -25.8745 123.029 231.549 PRESSAVG: 42005000 -17.72 -62.1453 -12.1342 -62.1453 -8.04071 28.6975 -12.1342 28.6975 2.92435 GPRESSAVG: 42005000 -16.0683 -63.4599 -12.2951 -62.2248 -7.2259 27.9593 -13.5246 26.7979 0.755116 TIMING: 42005000 CPU: 9240.23, 0.00858137/step Wall: 9240.23, 0.00858137/step, 19.0578 hours remaining, 3820.882812 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: 42005000 1810.6349 10355.4358 6827.3069 78.1264 -67702.3128 -506.9070 0.0000 0.0000 21859.5380 -27278.1777 308.9082 -49137.7157 -27097.9286 309.4819 151.5181 160.0655 311883.9791 -7.6121 -7.5130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42005000 LDB: ============= START OF LOAD BALANCING ============== 9243.3 LDB: ============== END OF LOAD BALANCING =============== 9243.3 LDB: =============== DONE WITH MIGRATION ================ 9243.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9243.65 LDB: Largest compute 952 load 0.039239 is 12.9% of average load 0.304777 LDB: Average compute 0.010220 is 3.4% of average load 0.304777 LDB: TIME 9243.66 LOAD: AVG 0.304777 MAX 0.329363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9243.66 LOAD: AVG 0.304777 MAX 0.329363 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9243.66 LOAD: AVG 0.304777 MAX 0.321355 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9243.66 LDB: =============== DONE WITH MIGRATION ================ 9243.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 42005500 -12.934 -347.764 58.7755 -347.764 -21.6427 49.3458 58.7755 49.3458 -433.537 GPRESSURE: 42005500 -187.545 -235.032 104.376 -208.904 -40.5099 3.86929 70.7284 -63.7165 -326.564 PRESSAVG: 42005500 21.6014 76.8282 -12.5773 76.8282 58.8763 -9.68269 -12.5773 -9.68269 8.08254 GPRESSAVG: 42005500 19.883 79.1975 -13.9858 78.5836 59.979 -8.52515 -13.6276 -7.65792 8.08606 TIMING: 42005500 CPU: 9244.49, 0.00851813/step Wall: 9244.49, 0.00851813/step, 18.9162 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42005500 1932.3329 10370.6999 6780.8258 82.0658 -67619.5138 -706.8370 0.0000 0.0000 21915.3836 -27245.0428 309.6974 -49160.4264 -27075.3735 311.1146 -156.0380 -184.8731 311360.1514 29.5201 29.3160 PRESSURE: 42006000 74.4822 529.544 13.4145 529.544 -9.02045 -145.021 13.4145 -145.021 296.35 GPRESSURE: 42006000 166.55 471.538 -74.9523 271.053 -78.6577 -34.2234 11.4685 -142.388 336.277 PRESSAVG: 42006000 -2.44185 11.6 72.1659 11.6 45.331 4.07638 72.1659 4.07638 12.8918 GPRESSAVG: 42006000 -2.41323 13.0013 72.3245 11.7742 44.537 5.0614 72.5441 6.31768 12.2172 TIMING: 42006000 CPU: 9248.76, 0.00853662/step Wall: 9248.76, 0.00853662/step, 18.956 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42006000 1888.4786 10462.6640 6827.6269 89.3789 -67670.8133 -732.7852 0.0000 0.0000 21905.0985 -27230.3515 309.5520 -49135.4501 -27063.0395 310.2923 120.6039 141.3897 309956.9285 18.5937 18.1136 PRESSURE: 42006500 -109.433 283.311 204.546 283.311 -277.985 330.129 204.546 330.129 248.434 GPRESSURE: 42006500 -61.8975 244.01 191.284 256.672 -205.341 469.853 31.2698 189.794 220.169 PRESSAVG: 42006500 3.9759 60.8413 82.324 60.8413 22.0464 43.8189 82.324 43.8189 -16.0016 GPRESSAVG: 42006500 3.15223 60.2577 80.7007 61.9844 23.4368 43.7195 84.1416 42.5122 -18.5422 TIMING: 42006500 CPU: 9252.99, 0.00846808/step Wall: 9252.99, 0.00846808/step, 18.8027 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42006500 1928.1084 10362.9080 6766.8498 92.0062 -67811.2686 -568.7149 0.0000 0.0000 21990.9946 -27239.1165 310.7658 -49230.1111 -27061.9549 311.4627 -46.3281 -15.6896 312447.6549 3.3402 2.6823 LDB: ============= START OF LOAD BALANCING ============== 9256.95 LDB: ============== END OF LOAD BALANCING =============== 9256.95 LDB: =============== DONE WITH MIGRATION ================ 9256.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9257.29 LDB: Largest compute 134 load 0.039747 is 13.4% of average load 0.296160 LDB: Average compute 0.010233 is 3.5% of average load 0.296160 LDB: TIME 9257.29 LOAD: AVG 0.29616 MAX 0.329585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9257.29 LOAD: AVG 0.29616 MAX 0.329585 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9257.29 LOAD: AVG 0.29616 MAX 0.312339 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9257.3 LDB: =============== DONE WITH MIGRATION ================ 9257.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42007000 -135.633 378.123 70.2796 378.123 326.257 -110.592 70.2796 -110.592 291.457 GPRESSURE: 42007000 70.2088 58.9775 -32.8694 290.635 281.778 19.9371 -78.0481 -274.994 151.145 PRESSAVG: 42007000 -8.65701 -73.7497 67.8196 -73.7497 -23.5381 21.2615 67.8196 21.2615 -11.1895 GPRESSAVG: 42007000 -9.21116 -73.1754 67.9849 -74.435 -23.3972 20.8313 65.8368 21.2525 -11.9939 TIMING: 42007000 CPU: 9257.3, 0.00860241/step Wall: 9257.3, 0.00860241/step, 19.0997 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42007000 1878.4039 10405.0329 6830.0693 90.8584 -67704.4631 -654.4538 0.0000 0.0000 21690.1153 -27464.4371 306.5140 -49154.5524 -27299.9084 310.6618 160.6937 167.7106 310443.7869 -14.4615 -14.8674 PRESSURE: 42007500 -84.5643 -169.435 378.744 -169.435 -40.573 -93.6783 378.744 -93.6783 -749.289 GPRESSURE: 42007500 130.713 -63.8273 367.107 -58.5362 -21.4897 -153.478 288.221 -36.6402 -893.979 PRESSAVG: 42007500 29.3931 28.8745 29.6311 28.8745 46.3405 -23.2079 29.6311 -23.2079 -21.3178 GPRESSAVG: 42007500 29.114 27.4828 28.6857 30.8013 47.5726 -21.4959 30.5783 -24.8049 -21.7078 TIMING: 42007500 CPU: 9261.61, 0.00862039/step Wall: 9261.61, 0.00862039/step, 19.1385 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42007500 1876.0651 10351.6680 6820.6105 100.4817 -67654.0945 -660.8119 0.0000 0.0000 21984.3534 -27181.7276 310.6720 -49166.0810 -27009.5589 310.1182 -291.4756 -261.5852 310693.8350 18.1386 18.3263 PRESSURE: 42008000 -231.504 403.6 299.379 403.6 166.012 -41.5595 299.379 -41.5595 -504.309 GPRESSURE: 42008000 -128.891 387.581 165.77 503.078 183.935 -27.8332 230.598 -44.3228 -534.858 PRESSAVG: 42008000 26.0796 -8.08607 33.3141 -8.08607 -25.1982 29.9141 33.3141 29.9141 4.24261 GPRESSAVG: 42008000 27.7738 -7.02418 33.1311 -8.2601 -24.4728 28.0108 32.6025 31.1871 6.84705 TIMING: 42008000 CPU: 9265.9, 0.00858354/step Wall: 9265.9, 0.00858354/step, 19.0555 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42008000 1879.7037 10461.5218 6827.0203 80.3742 -67729.1971 -741.4279 0.0000 0.0000 22028.6531 -27193.3518 311.2980 -49222.0050 -27019.6231 311.2108 -189.9336 -159.9381 311337.3577 1.7080 3.3827 LDB: ============= START OF LOAD BALANCING ============== 9270.7 LDB: ============== END OF LOAD BALANCING =============== 9270.71 LDB: =============== DONE WITH MIGRATION ================ 9270.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9271.06 LDB: Largest compute 1334 load 0.036545 is 12.1% of average load 0.300933 LDB: Average compute 0.010213 is 3.4% of average load 0.300933 LDB: TIME 9271.06 LOAD: AVG 0.300933 MAX 0.330333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9271.06 LOAD: AVG 0.300933 MAX 0.330333 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9271.06 LOAD: AVG 0.300933 MAX 0.317195 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9271.07 LDB: =============== DONE WITH MIGRATION ================ 9271.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 42008500 24.6179 -45.9496 -134.95 -45.9496 48.6342 92.9668 -134.95 92.9668 372.844 GPRESSURE: 42008500 177.49 25.4677 -363.987 51.116 87.6907 156.254 -75.924 -54.4071 271.062 PRESSAVG: 42008500 -50.7268 5.31166 4.12201 5.31166 46.5889 -9.63029 4.12201 -9.63029 9.58407 GPRESSAVG: 42008500 -50.3853 6.93352 3.11613 2.77226 49.0987 -10.2694 5.9014 -8.01476 8.59861 TIMING: 42008500 CPU: 9270.21, 0.00861559/step Wall: 9270.21, 0.00861559/step, 19.1254 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42008500 1835.8196 10352.9816 6783.2567 80.7610 -67634.1248 -684.9718 0.0000 0.0000 22065.7115 -27200.5663 311.8217 -49266.2778 -27027.3481 311.4126 148.6986 178.7475 311167.0309 1.8154 2.4373 PRESSURE: 42009000 -414.086 222.962 -342.665 222.962 -390.101 -12.3364 -342.665 -12.3364 -684.742 GPRESSURE: 42009000 -317.355 318.013 -304.843 131.702 -353.91 -27.1479 -301.285 150.639 -718.81 PRESSAVG: 42009000 1.87652 -9.77362 11.0561 -9.77362 66.2327 -40.5207 11.0561 -40.5207 -29.6942 GPRESSAVG: 42009000 1.51976 -11.021 9.89295 -9.27138 65.3807 -39.8958 10.1649 -41.6104 -28.6044 TIMING: 42009000 CPU: 9274.5, 0.00858358/step Wall: 9274.5, 0.00858358/step, 19.0532 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42009000 1908.7266 10369.2924 6776.4791 86.7654 -67597.9748 -822.8707 0.0000 0.0000 22025.2344 -27254.3475 311.2497 -49279.5819 -27079.0606 311.2156 -496.3097 -463.3584 309889.5314 12.8050 12.7654 PRESSURE: 42009500 -143.203 183.288 -90.9059 183.288 320.127 -179.78 -90.9059 -179.78 -70.1954 GPRESSURE: 42009500 -202.548 324.188 -25.6372 208.664 399.992 -51.6092 -32.2453 -244.528 -81.0107 PRESSAVG: 42009500 4.23071 31.3847 14.9755 31.3847 -3.47783 -7.22447 14.9755 -7.22447 31.6463 GPRESSAVG: 42009500 4.09649 33.1564 16.4511 30.4869 -4.1395 -5.77625 13.9949 -7.44734 31.724 TIMING: 42009500 CPU: 9278.79, 0.00858372/step Wall: 9278.79, 0.00858372/step, 19.0523 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42009500 1827.5274 10402.8986 6777.8403 79.8255 -67813.0703 -836.6638 0.0000 0.0000 21848.1349 -27713.5075 308.7470 -49561.6425 -27539.1134 309.3318 35.5763 38.8113 308813.1642 10.7997 10.5603 LDB: ============= START OF LOAD BALANCING ============== 9284.53 LDB: ============== END OF LOAD BALANCING =============== 9284.53 LDB: =============== DONE WITH MIGRATION ================ 9284.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9284.88 LDB: Largest compute 2950 load 0.037710 is 12.6% of average load 0.298285 LDB: Average compute 0.010241 is 3.4% of average load 0.298285 LDB: TIME 9284.88 LOAD: AVG 0.298285 MAX 0.334316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9284.88 LOAD: AVG 0.298285 MAX 0.334316 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9284.89 LOAD: AVG 0.298285 MAX 0.314371 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9284.89 LDB: =============== DONE WITH MIGRATION ================ 9284.89 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42010000 WRITING COORDINATES TO RESTART FILE AT STEP 42010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42010000 -721.808 68.8484 -121.765 68.8484 -316.22 4.36867 -121.765 4.36867 86.4986 GPRESSURE: 42010000 -750.679 158.023 -300.106 -78.5972 -140.829 72.5145 -140.285 -62.9563 33.3546 PRESSAVG: 42010000 -8.09103 26.2449 31.8312 26.2449 56.6985 -2.20547 31.8312 -2.20547 4.71231 GPRESSAVG: 42010000 -6.83215 25.2083 30.7941 27.5555 56.7708 -2.13003 31.1247 -3.19116 4.97023 TIMING: 42010000 CPU: 9283.19, 0.00879524/step Wall: 9283.19, 0.00879524/step, 19.5205 hours remaining, 3820.882812 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: 42010000 1877.6158 10405.4083 6821.6240 83.1392 -67845.5009 -735.5056 0.0000 0.0000 21974.7388 -27418.4803 310.5361 -49393.2192 -27251.6278 308.8303 -317.1764 -286.0511 309585.9339 17.7733 18.3029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42010000 PRESSURE: 42010500 310.826 287.477 -57.4596 287.477 162.414 293.954 -57.4596 293.954 -538.573 GPRESSURE: 42010500 351.247 161.49 81.4141 302.031 44.3348 160.226 -94.5869 209.613 -451.393 PRESSAVG: 42010500 -33.2816 -3.10879 88.5858 -3.10879 -4.50777 -38.4727 88.5858 -38.4727 -23.9602 GPRESSAVG: 42010500 -33.6705 -3.49672 90.3441 -1.61505 -4.13566 -37.4844 89.1475 -39.4374 -22.105 TIMING: 42010500 CPU: 9287.53, 0.00869365/step Wall: 9287.53, 0.00869365/step, 19.2939 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42010500 1848.7451 10423.4005 6843.9259 81.8433 -67580.1789 -820.0971 0.0000 0.0000 21901.2143 -27301.1469 309.4971 -49202.3612 -27125.5590 310.1596 -21.7777 -18.6038 311011.5454 -20.5832 -19.9704 PRESSURE: 42011000 -113.773 -195.356 177.509 -195.356 -24.1563 373.492 177.509 373.492 154.427 GPRESSURE: 42011000 -124.781 -77.2038 267.693 -199.041 177.929 402.485 232.46 261.541 57.8742 PRESSAVG: 42011000 34.6267 -6.95255 49.405 -6.95255 -40.1056 -17.1715 49.405 -17.1715 34.0045 GPRESSAVG: 42011000 35.3533 -5.84852 48.8568 -6.37376 -38.8745 -17.5466 49.641 -17.1733 32.708 TIMING: 42011000 CPU: 9291.8, 0.00852415/step Wall: 9291.8, 0.00852415/step, 18.9165 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42011000 1803.9696 10357.5324 6816.0867 68.9961 -67469.6481 -852.3219 0.0000 0.0000 21897.5865 -27377.7987 309.4459 -49275.3852 -27210.8384 310.2396 5.4992 37.0071 309495.0045 9.5085 9.7289 PRESSURE: 42011500 -182.37 -124.408 173.074 -124.408 -70.6604 -173.845 173.074 -173.845 -245.067 GPRESSURE: 42011500 -176.824 -260.467 181.156 -23.9956 66.6031 -163.202 16.2891 -171.96 -348.167 PRESSAVG: 42011500 72.6287 -2.25814 12.1516 -2.25814 -86.1718 0.014312 12.1516 0.014312 -26.1138 GPRESSAVG: 42011500 74.9284 -0.426178 11.6165 -4.79725 -83.7765 -1.4529 12.2728 3.4595 -26.2083 TIMING: 42011500 CPU: 9296.1, 0.00861759/step Wall: 9296.1, 0.00861759/step, 19.1227 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42011500 1873.2049 10264.6535 6835.0546 75.5224 -67569.7012 -788.6743 0.0000 0.0000 21943.3849 -27366.5553 310.0931 -49309.9402 -27199.6680 309.8656 -166.0324 -152.7959 311373.9899 -13.2189 -11.6855 LDB: ============= START OF LOAD BALANCING ============== 9298.35 LDB: ============== END OF LOAD BALANCING =============== 9298.35 LDB: =============== DONE WITH MIGRATION ================ 9298.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9298.69 LDB: Largest compute 137 load 0.039890 is 13.5% of average load 0.295620 LDB: Average compute 0.010196 is 3.4% of average load 0.295620 LDB: TIME 9298.69 LOAD: AVG 0.29562 MAX 0.327611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9298.7 LOAD: AVG 0.29562 MAX 0.327611 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9298.7 LOAD: AVG 0.29562 MAX 0.311715 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9298.7 LDB: =============== DONE WITH MIGRATION ================ 9298.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42012000 341.674 200.536 383.668 200.536 -455.73 -198.758 383.668 -198.758 172.307 GPRESSURE: 42012000 189.991 119.991 452.851 -14.4697 -286.772 -242.345 221.992 -231.545 255.605 PRESSAVG: 42012000 2.26999 -24.9114 18.1424 -24.9114 -5.17486 -10.7236 18.1424 -10.7236 27.9704 GPRESSAVG: 42012000 2.30519 -24.6146 18.5266 -25.9548 -2.71452 -11.1969 18.9267 -10.5524 25.2294 TIMING: 42012000 CPU: 9300.38, 0.00854246/step Wall: 9300.38, 0.00854246/step, 18.9548 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42012000 1819.4290 10426.8977 6842.5085 82.3072 -67952.1512 -562.4266 0.0000 0.0000 21943.0490 -27400.3863 310.0883 -49343.4353 -27227.0416 310.1898 19.4169 52.9415 309962.0032 8.3552 8.2734 PRESSURE: 42012500 106.898 -48.2492 -326.874 -48.2492 301.371 -197.278 -326.874 -197.278 273.452 GPRESSURE: 42012500 90.8302 32.1749 -445.679 -76.4003 420.775 -139.375 -421.359 -255.543 181.32 PRESSAVG: 42012500 -2.60068 -34.7651 2.54897 -34.7651 20.4734 -67.2769 2.54897 -67.2769 -7.49062 GPRESSAVG: 42012500 -3.17637 -33.3318 2.20232 -33.4568 18.1236 -67.775 2.1101 -68.9415 -6.06981 TIMING: 42012500 CPU: 9304.64, 0.00852421/step Wall: 9304.64, 0.00852421/step, 18.9131 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42012500 1833.1273 10379.7675 6808.4727 92.8875 -67969.2191 -669.8820 0.0000 0.0000 21939.0989 -27585.7472 310.0325 -49524.8462 -27420.7601 309.1306 227.2406 230.9750 310356.1629 3.4607 2.9592 PRESSURE: 42013000 -10.7627 -482.737 -149.632 -482.737 -75.4308 88.9671 -149.632 88.9671 11.5084 GPRESSURE: 42013000 -21.3163 -379.137 -7.21208 -233.825 -94.2888 55.5058 -242.485 -66.6539 183.307 PRESSAVG: 42013000 -16.1354 -10.0937 4.66341 -10.0937 -56.7278 13.7237 4.66341 13.7237 1.70027 GPRESSAVG: 42013000 -16.0344 -7.67473 6.31085 -10.4532 -53.793 12.5384 3.50656 12.5481 1.79536 TIMING: 42013000 CPU: 9308.96, 0.00865216/step Wall: 9308.96, 0.00865215/step, 19.1958 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42013000 1820.9348 10378.6460 6788.0622 89.2109 -67698.0459 -774.9962 0.0000 0.0000 21940.0888 -27456.0994 310.0465 -49396.1883 -27274.3173 310.0890 -24.8950 22.5673 310572.5167 -23.7210 -22.6773 LDB: ============= START OF LOAD BALANCING ============== 9312.07 LDB: ============== END OF LOAD BALANCING =============== 9312.07 LDB: =============== DONE WITH MIGRATION ================ 9312.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9312.42 LDB: Largest compute 2937 load 0.040003 is 13.3% of average load 0.300641 LDB: Average compute 0.010236 is 3.4% of average load 0.300641 LDB: TIME 9312.43 LOAD: AVG 0.300641 MAX 0.32998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9312.43 LOAD: AVG 0.300641 MAX 0.32998 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9312.43 LOAD: AVG 0.300641 MAX 0.317064 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9312.43 LDB: =============== DONE WITH MIGRATION ================ 9312.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 42013500 -330.22 -181.044 -139.246 -181.044 177.296 293.474 -139.246 293.474 297.3 GPRESSURE: 42013500 -219.281 -143.842 -207.11 -99.6448 98.6435 350.74 -90.6701 284.061 255.388 PRESSAVG: 42013500 6.59178 -4.42192 8.9282 -4.42192 1.82724 -1.11227 8.9282 -1.11227 11.764 GPRESSAVG: 42013500 7.82364 -5.11429 9.10234 -5.52867 1.40842 1.3778 10.6 -1.87918 11.5689 TIMING: 42013500 CPU: 9313.27, 0.00861435/step Wall: 9313.27, 0.00861435/step, 19.1107 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42013500 1827.3370 10314.2556 6863.7195 86.7067 -67894.1922 -736.6017 0.0000 0.0000 22117.8052 -27420.9698 312.5579 -49538.7750 -27238.8740 310.5529 48.1254 44.9166 308980.2343 6.7277 6.9337 PRESSURE: 42014000 58.9458 59.1082 -661.11 59.1082 -347.269 -304.812 -661.11 -304.812 -8.49684 GPRESSURE: 42014000 73.0198 192.493 -448.962 -60.1531 -345.918 -353.338 -774.773 -313.93 41.023 PRESSAVG: 42014000 29.6779 3.92161 -94.0178 3.92161 -31.9329 24.2517 -94.0178 24.2517 0.995601 GPRESSAVG: 42014000 28.5799 2.45554 -94.2284 4.30052 -30.6169 23.5566 -95.4589 23.7731 3.32598 TIMING: 42014000 CPU: 9317.56, 0.0085816/step Wall: 9317.56, 0.0085816/step, 19.0369 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42014000 1881.9092 10339.8539 6788.8754 80.0655 -67954.6402 -716.3761 0.0000 0.0000 21903.9265 -27676.3857 309.5354 -49580.3122 -27501.3005 309.2727 -98.9402 -77.2918 309153.0767 -0.4198 0.4297 PRESSURE: 42014500 -821.266 -191.209 -46.7946 -191.209 336.099 135.314 -46.7946 135.314 -38.6523 GPRESSURE: 42014500 -690.502 -441.34 -71.3724 -54.3194 446.736 182.044 -73.1247 193.285 -292.278 PRESSAVG: 42014500 39.3207 50.7033 -43.0936 50.7033 -9.16134 17.1994 -43.0936 17.1994 -16.4441 GPRESSAVG: 42014500 37.6585 50.7338 -43.8461 49.6991 -7.16349 19.2634 -41.4911 17.4517 -17.8074 TIMING: 42014500 CPU: 9321.84, 0.0085489/step Wall: 9321.84, 0.0085489/step, 18.9631 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42014500 1853.6947 10372.6614 6799.1138 87.6814 -67941.9170 -602.2961 0.0000 0.0000 21871.5081 -27559.5537 309.0773 -49431.0618 -27389.3202 309.3930 -174.6066 -178.6811 309546.6860 4.5717 4.2292 LDB: ============= START OF LOAD BALANCING ============== 9325.79 LDB: ============== END OF LOAD BALANCING =============== 9325.8 LDB: =============== DONE WITH MIGRATION ================ 9325.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9326.14 LDB: Largest compute 952 load 0.039353 is 13.2% of average load 0.297128 LDB: Average compute 0.010206 is 3.4% of average load 0.297128 LDB: TIME 9326.14 LOAD: AVG 0.297128 MAX 0.328808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9326.14 LOAD: AVG 0.297128 MAX 0.328808 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9326.15 LOAD: AVG 0.297128 MAX 0.313396 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9326.15 LDB: =============== DONE WITH MIGRATION ================ 9326.15 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42015000 WRITING COORDINATES TO RESTART FILE AT STEP 42015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42015000 -351.325 31.4768 90.8329 31.4768 -268.28 -378.368 90.8329 -378.368 -52.7165 GPRESSURE: 42015000 -376.882 169.524 -16.1219 -164.693 -217.426 -460.625 159.826 -327.343 47.1019 PRESSAVG: 42015000 -16.221 -49.0052 22.3266 -49.0052 20.6624 3.70692 22.3266 3.70692 3.02781 GPRESSAVG: 42015000 -16.3886 -50.3725 22.3664 -48.3832 18.777 3.41684 21.233 3.74182 3.32216 TIMING: 42015000 CPU: 9326.12, 0.00855965/step Wall: 9326.12, 0.00855965/step, 18.9858 hours remaining, 3820.882812 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: 42015000 1911.1613 10262.5379 6843.7753 68.7982 -68161.4077 -576.5686 0.0000 0.0000 22022.0043 -27629.6994 311.2041 -49651.7037 -27452.8650 310.0827 -224.1070 -182.4019 309286.1054 2.4897 1.9035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42015000 PRESSURE: 42015500 -53.3211 195.748 69.9998 195.748 334.242 143.348 69.9998 143.348 -258.769 GPRESSURE: 42015500 22.6128 25.5789 -43.8044 286.54 300.378 144.109 121.535 284.62 -218.356 PRESSAVG: 42015500 -93.5777 -69.2532 -4.36347 -69.2532 67.9768 66.7086 -4.36347 66.7086 -4.45985 GPRESSAVG: 42015500 -96.7679 -71.9758 -5.5153 -71.5519 67.6968 65.9999 -4.70085 65.4551 -2.9346 TIMING: 42015500 CPU: 9330.4, 0.00856891/step Wall: 9330.4, 0.00856891/step, 19.0051 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42015500 1831.7977 10439.1437 6844.9445 88.8328 -67902.9624 -749.7509 0.0000 0.0000 21757.0800 -27690.9147 307.4603 -49447.9947 -27520.3890 308.7135 7.3839 34.8783 309608.2001 -10.0203 -10.6686 PRESSURE: 42016000 214.304 197.805 274.908 197.805 -280.688 -47.3832 274.908 -47.3832 10.0711 GPRESSURE: 42016000 125.012 214.094 245.169 34.0393 -13.346 -43.7174 248.02 157.661 -82.3334 PRESSAVG: 42016000 -65.5141 36.2867 -17.5728 36.2867 60.0513 -0.964005 -17.5728 -0.964005 9.63867 GPRESSAVG: 42016000 -65.127 38.6276 -17.2519 37.2665 58.9706 1.21991 -18.36 -0.719054 8.74326 TIMING: 42016000 CPU: 9334.71, 0.00862687/step Wall: 9334.71, 0.00862687/step, 19.1325 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42016000 1806.1893 10329.4100 6821.9147 80.0139 -68026.4160 -589.4325 0.0000 0.0000 21940.8591 -27637.4616 310.0574 -49578.3207 -27456.3723 308.5582 -18.7709 9.7775 308385.2282 1.3919 0.8623 LDB: ============= START OF LOAD BALANCING ============== 9339.54 LDB: ============== END OF LOAD BALANCING =============== 9339.54 LDB: =============== DONE WITH MIGRATION ================ 9339.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9339.89 LDB: Largest compute 1334 load 0.040025 is 13.3% of average load 0.300816 LDB: Average compute 0.010269 is 3.4% of average load 0.300816 LDB: TIME 9339.89 LOAD: AVG 0.300816 MAX 0.328883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9339.9 LOAD: AVG 0.300816 MAX 0.328883 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9339.9 LOAD: AVG 0.300816 MAX 0.31688 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9339.9 LDB: =============== DONE WITH MIGRATION ================ 9339.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42016500 -195.201 -222.788 21.4979 -222.788 9.6273 -162.738 21.4979 -162.738 -259.971 GPRESSURE: 42016500 -357.545 -439.631 -96.3077 -128.132 79.0527 -376.137 83.7725 -139.412 -108.974 PRESSAVG: 42016500 -36.3989 -70.6237 15.2407 -70.6237 74.7423 51.1307 15.2407 51.1307 32.6176 GPRESSAVG: 42016500 -36.8969 -71.4857 13.3521 -70.8202 73.1183 51.182 18.195 50.8075 33.8295 TIMING: 42016500 CPU: 9339.04, 0.00865309/step Wall: 9339.04, 0.00865309/step, 19.1894 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42016500 1925.0225 10351.0341 6852.5152 68.2511 -68038.7866 -559.2533 0.0000 0.0000 21870.1368 -27531.0802 309.0579 -49401.2170 -27351.7032 309.9373 -148.5151 -129.1557 308465.5836 23.6537 23.3503 PRESSURE: 42017000 126.742 250.984 -96.9284 250.984 123.755 39.6293 -96.9284 39.6293 -13.3325 GPRESSURE: 42017000 55.4435 233.758 -4.09138 269.243 87.1439 33.8151 -97.065 -14.9435 83.8484 PRESSAVG: 42017000 -75.9309 -0.892072 16.1587 -0.892072 114.134 71.2622 16.1587 71.2622 34.7826 GPRESSAVG: 42017000 -76.7024 -0.600874 18.0111 0.0101463 111.782 69.549 16.5707 72.2041 34.0833 TIMING: 42017000 CPU: 9343.32, 0.00856521/step Wall: 9343.32, 0.00856521/step, 18.9934 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42017000 1869.9398 10347.4967 6868.9715 100.0570 -67864.1531 -692.6892 0.0000 0.0000 21814.4997 -27555.8775 308.2717 -49370.3772 -27395.4442 310.0262 79.0548 75.4786 309305.9129 24.3284 23.0543 PRESSURE: 42017500 -752.002 80.4026 -164.949 80.4026 -304.787 61.8007 -164.949 61.8007 -326.922 GPRESSURE: 42017500 -566.721 -54.8724 -147.409 107.176 -316.104 -34.0302 -87.9138 -25.8816 -458.969 PRESSAVG: 42017500 -49.7206 7.66021 -1.71314 7.66021 -3.27302 -6.35899 -1.71314 -6.35899 -13.8315 GPRESSAVG: 42017500 -48.7149 9.61514 -3.1176 8.77307 -3.29182 -6.40979 -2.32141 -8.61809 -12.4041 TIMING: 42017500 CPU: 9347.63, 0.00860522/step Wall: 9347.63, 0.00860522/step, 19.0809 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42017500 1880.8969 10354.1486 6846.0486 86.2453 -67764.5450 -764.5490 0.0000 0.0000 21705.3541 -27656.4005 306.7293 -49361.7546 -27480.6924 309.1448 -461.2368 -447.2647 310100.6978 -22.2751 -21.4703 LDB: ============= START OF LOAD BALANCING ============== 9353.31 LDB: ============== END OF LOAD BALANCING =============== 9353.31 LDB: =============== DONE WITH MIGRATION ================ 9353.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9353.65 LDB: Largest compute 2960 load 0.037633 is 12.7% of average load 0.296794 LDB: Average compute 0.010214 is 3.4% of average load 0.296794 LDB: TIME 9353.65 LOAD: AVG 0.296794 MAX 0.323253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9353.66 LOAD: AVG 0.296794 MAX 0.323253 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9353.66 LOAD: AVG 0.296794 MAX 0.312682 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9353.66 LDB: =============== DONE WITH MIGRATION ================ 9353.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 42018000 308.782 187.306 -0.222228 187.306 372.813 -103.557 -0.222228 -103.557 -186.136 GPRESSURE: 42018000 271.466 215.485 32.1817 130.9 342.107 144.294 81.5965 -153.678 -77.8784 PRESSAVG: 42018000 -43.9017 -47.9083 60.6488 -47.9083 84.9949 -37.2526 60.6488 -37.2526 9.44108 GPRESSAVG: 42018000 -45.5137 -46.3328 62.2996 -48.1743 86.7924 -35.8595 61.7225 -35.4896 8.23936 TIMING: 42018000 CPU: 9351.94, 0.00862029/step Wall: 9351.94, 0.00862029/step, 19.1131 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42018000 1812.7465 10453.3553 6866.1153 92.4358 -67846.8770 -678.9276 0.0000 0.0000 22028.1566 -27272.9952 311.2910 -49301.1517 -27105.6138 309.7702 165.1531 178.5648 310249.8735 16.8448 16.5060 PRESSURE: 42018500 186.888 111.936 -363.337 111.936 -597.037 -363.575 -363.337 -363.575 12.624 GPRESSURE: 42018500 142.874 -135.563 -332.092 178.754 -540.123 -239.926 -264.151 -413.624 6.27989 PRESSAVG: 42018500 -136.79 20.5984 41.1375 20.5984 80.5231 -13.8725 41.1375 -13.8725 31.7982 GPRESSAVG: 42018500 -136.288 18.0886 41.071 21.9445 78.9501 -14.3333 41.2978 -16.2231 32.2022 TIMING: 42018500 CPU: 9356.21, 0.00854553/step Wall: 9356.21, 0.00854553/step, 18.9462 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42018500 1903.2402 10282.8508 6852.7902 89.7245 -67360.1865 -894.7515 0.0000 0.0000 21972.1101 -27154.2222 310.4990 -49126.3323 -26962.9377 311.1236 -132.5083 -130.3231 310469.2002 -8.1562 -8.3785 PRESSURE: 42019000 234.462 192.039 -67.5056 192.039 38.5811 111.146 -67.5056 111.146 389.403 GPRESSURE: 42019000 184.429 213.95 -22.5209 118.742 46.2227 56.73 153.022 66.9612 445.003 PRESSAVG: 42019000 -50.1633 -32.073 -4.11878 -32.073 59.8219 7.49398 -4.11878 7.49398 -18.815 GPRESSAVG: 42019000 -49.4228 -29.2623 -3.32622 -31.5159 60.3497 8.62642 -3.57324 7.65581 -19.2501 TIMING: 42019000 CPU: 9360.5, 0.00857958/step Wall: 9360.5, 0.00857958/step, 19.0204 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42019000 1821.0119 10306.1950 6815.9329 84.8163 -67725.6389 -783.4896 0.0000 0.0000 22079.2686 -27401.9037 312.0133 -49481.1723 -27219.3614 310.9544 220.8153 225.2179 309664.5290 -3.0522 -2.7744 PRESSURE: 42019500 475.774 -37.0111 -403.038 -37.0111 239.939 372.559 -403.038 372.559 237.842 GPRESSURE: 42019500 400.058 18.0555 -318.545 62.3921 330.193 330.811 -130.449 355.208 244.385 PRESSAVG: 42019500 -49.7308 -17.5913 -30.525 -17.5913 56.8435 -15.3334 -30.525 -15.3334 41.0506 GPRESSAVG: 42019500 -49.1848 -16.4576 -31.0125 -17.3742 56.1191 -16.2866 -32.0773 -15.25 39.9653 TIMING: 42019500 CPU: 9364.76, 0.00853059/step Wall: 9364.76, 0.00853059/step, 18.9107 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42019500 1871.2472 10297.9008 6805.8563 87.5157 -67954.2024 -502.5306 0.0000 0.0000 21955.3693 -27438.8438 310.2624 -49394.2131 -27267.4533 309.8745 317.8517 324.8787 309016.6269 16.0544 15.6332 LDB: ============= START OF LOAD BALANCING ============== 9367 LDB: ============== END OF LOAD BALANCING =============== 9367 LDB: =============== DONE WITH MIGRATION ================ 9367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9367.34 LDB: Largest compute 1092 load 0.040357 is 13.5% of average load 0.298484 LDB: Average compute 0.010212 is 3.4% of average load 0.298484 LDB: TIME 9367.34 LOAD: AVG 0.298484 MAX 0.327698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9367.35 LOAD: AVG 0.298484 MAX 0.327698 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9367.35 LOAD: AVG 0.298484 MAX 0.31448 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9367.35 LDB: =============== DONE WITH MIGRATION ================ 9367.35 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42020000 WRITING COORDINATES TO RESTART FILE AT STEP 42020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42020000 490.807 195.211 -504.378 195.211 -194.689 135.197 -504.378 135.197 217.446 GPRESSURE: 42020000 569.624 150.361 -583.765 103.347 -278.131 1.13552 -394.548 268.504 221.524 PRESSAVG: 42020000 -21.3807 -11.7714 -50.3395 -11.7714 50.2769 10.056 -50.3395 10.056 -8.44693 GPRESSAVG: 42020000 -19.902 -11.5765 -51.9271 -12.5035 50.7229 10.3292 -48.1586 6.94716 -10.1584 TIMING: 42020000 CPU: 9369.08, 0.0086311/step Wall: 9369.08, 0.0086311/step, 19.1323 hours remaining, 3820.882812 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: 42020000 1882.0657 10184.5612 6849.5705 75.3083 -67671.0733 -601.3175 0.0000 0.0000 21912.4910 -27368.3942 309.6565 -49280.8852 -27188.3570 310.0168 171.1878 171.0056 311456.4607 6.8164 6.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42020000 PRESSURE: 42020500 172.245 -43.7049 472.93 -43.7049 171.782 119.891 472.93 119.891 -149.791 GPRESSURE: 42020500 152.442 21.1153 508.214 126.998 236.689 145.353 543.085 81.554 -172.462 PRESSAVG: 42020500 -1.83197 11.7406 12.7257 11.7406 6.44113 -48.0131 12.7257 -48.0131 -35.1064 GPRESSAVG: 42020500 -1.75648 10.9905 12.7841 13.0777 8.56748 -48.4428 13.531 -48.2106 -36.8099 TIMING: 42020500 CPU: 9373.37, 0.00857269/step Wall: 9373.37, 0.00857269/step, 19.0016 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42020500 1923.8467 10323.3861 6814.2533 85.8402 -67783.0324 -625.2969 0.0000 0.0000 21771.1490 -27489.8539 307.6591 -49261.0029 -27314.9286 309.5601 64.7453 72.2230 310259.4015 -10.1658 -9.9996 PRESSURE: 42021000 -677.954 20.3792 367.392 20.3792 -58.6111 32.2709 367.392 32.2709 -80.0709 GPRESSURE: 42021000 -625.501 189.289 320.306 276.206 -35.7204 109.458 454.235 27.1885 -100.38 PRESSAVG: 42021000 -76.8401 53.6897 48.222 53.6897 74.9782 -5.13223 48.222 -5.13223 -8.12602 GPRESSAVG: 42021000 -78.5711 52.983 48.5785 51.5499 75.56 -3.62755 48.7428 -6.17644 -7.55169 TIMING: 42021000 CPU: 9377.64, 0.00854414/step Wall: 9377.64, 0.00854415/step, 18.9372 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42021000 1918.5942 10255.6504 6815.0972 88.7976 -67680.2483 -714.2182 0.0000 0.0000 22090.2664 -27226.0607 312.1687 -49316.3271 -27049.0713 309.9971 -272.2119 -253.8670 310283.3687 -3.3293 -3.5209 LDB: ============= START OF LOAD BALANCING ============== 9380.75 LDB: ============== END OF LOAD BALANCING =============== 9380.75 LDB: =============== DONE WITH MIGRATION ================ 9380.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9381.09 LDB: Largest compute 138 load 0.038672 is 13.0% of average load 0.296851 LDB: Average compute 0.010196 is 3.4% of average load 0.296851 LDB: TIME 9381.09 LOAD: AVG 0.296851 MAX 0.326572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9381.09 LOAD: AVG 0.296851 MAX 0.326572 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9381.09 LOAD: AVG 0.296851 MAX 0.312984 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9381.1 LDB: =============== DONE WITH MIGRATION ================ 9381.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42021500 329.94 -25.9021 75.5712 -25.9021 -51.5924 307.05 75.5712 307.05 539.408 GPRESSURE: 42021500 391.849 -34.9957 -122.556 -191.408 -104.43 306.741 180.647 293.268 603.195 PRESSAVG: 42021500 -28.8514 28.5698 28.4561 28.5698 40.9663 -4.08416 28.4561 -4.08416 -25.6378 GPRESSAVG: 42021500 -30.4941 28.3425 28.5093 27.4445 42.0174 -2.92483 27.9239 -3.38111 -25.5365 TIMING: 42021500 CPU: 9381.94, 0.00860324/step Wall: 9381.94, 0.00860324/step, 19.0669 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42021500 1880.3099 10331.1521 6835.8684 88.7416 -67872.0125 -497.6669 0.0000 0.0000 21955.1995 -27278.4079 310.2600 -49233.6074 -27115.5104 310.3292 272.5854 296.8716 310549.7359 -4.5076 -4.6711 PRESSURE: 42022000 -197.492 -130.25 68.4288 -130.25 42.9916 255.353 68.4288 255.353 -38.8871 GPRESSURE: 42022000 -126.388 -105.654 271.636 10.7918 12.1058 47.511 7.70433 388.415 31.2192 PRESSAVG: 42022000 -68.927 -42.9415 22.3844 -42.9415 66.6938 -3.57037 22.3844 -3.57037 20.7205 GPRESSAVG: 42022000 -67.1133 -42.4417 24.4968 -41.8543 68.1158 -4.51479 24.794 -4.42119 20.4528 TIMING: 42022000 CPU: 9386.26, 0.00864892/step Wall: 9386.26, 0.00864892/step, 19.167 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42022000 1871.3903 10387.3834 6785.0340 81.9606 -67830.0589 -563.2929 0.0000 0.0000 21992.9457 -27274.6378 310.7934 -49267.5835 -27108.6704 310.2488 -64.4625 -27.6877 310625.6727 6.1624 7.1518 PRESSURE: 42022500 -111.135 17.8388 -73.5643 17.8388 -85.354 317.13 -73.5643 317.13 498.021 GPRESSURE: 42022500 -35.3722 68.4733 -113.504 178.786 -34.7241 364.747 -120.712 240.712 376.296 PRESSAVG: 42022500 42.7187 -3.05348 -79.6554 -3.05348 -27.0505 -6.63933 -79.6554 -6.63933 10.9825 GPRESSAVG: 42022500 41.1416 -2.1859 -80.5705 -4.4265 -26.0643 -6.40458 -78.5143 -9.85374 13.6599 TIMING: 42022500 CPU: 9390.56, 0.00859871/step Wall: 9390.56, 0.00859871/step, 19.0545 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42022500 1846.6430 10335.2553 6785.6544 73.2868 -67820.8745 -550.9449 0.0000 0.0000 21958.2167 -27372.7633 310.3026 -49330.9800 -27192.6687 310.0909 100.5105 102.0666 311529.8087 8.8836 9.5791 LDB: ============= START OF LOAD BALANCING ============== 9394.55 LDB: ============== END OF LOAD BALANCING =============== 9394.55 LDB: =============== DONE WITH MIGRATION ================ 9394.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9394.9 LDB: Largest compute 2960 load 0.038389 is 13.0% of average load 0.296177 LDB: Average compute 0.010174 is 3.4% of average load 0.296177 LDB: TIME 9394.9 LOAD: AVG 0.296177 MAX 0.331604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9394.9 LOAD: AVG 0.296177 MAX 0.331604 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9394.91 LOAD: AVG 0.296177 MAX 0.312241 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9394.91 LDB: =============== DONE WITH MIGRATION ================ 9394.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 42023000 185.164 138.562 67.8254 138.562 156.953 269.215 67.8254 269.215 -764.318 GPRESSURE: 42023000 201.563 119.36 40.6906 -48.9474 117.892 236.978 155.153 69.862 -729.873 PRESSAVG: 42023000 -26.2813 -74.4474 -14.3835 -74.4474 1.5309 -3.09814 -14.3835 -3.09814 -18.2556 GPRESSAVG: 42023000 -26.1872 -77.3247 -15.1755 -76.7017 2.60797 -5.14034 -13.8111 -3.49248 -16.5699 TIMING: 42023000 CPU: 9394.88, 0.00863872/step Wall: 9394.88, 0.00863872/step, 19.142 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42023000 1834.4623 10314.0307 6823.7018 79.3630 -67768.2817 -622.2779 0.0000 0.0000 22034.4165 -27304.5851 311.3795 -49339.0017 -27142.1370 309.3007 -140.7334 -136.8062 310666.1343 -14.3353 -13.3830 PRESSURE: 42023500 338.571 320.106 -128.369 320.106 -445.4 -180.572 -128.369 -180.572 -25.7491 GPRESSURE: 42023500 207.486 234.917 -32.3456 113.659 -413.25 -100.423 12.8238 82.2415 115.232 PRESSAVG: 42023500 -38.9761 -0.339474 -57.7836 -0.339474 36.0781 14.3964 -57.7836 14.3964 -19.1546 GPRESSAVG: 42023500 -42.0403 1.14906 -57.0559 -1.1598 36.4534 13.9237 -58.5551 13.9927 -18.5425 TIMING: 42023500 CPU: 9399.16, 0.00856246/step Wall: 9399.16, 0.00856246/step, 18.9718 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42023500 1801.5813 10350.4351 6825.7567 67.9232 -67819.2716 -660.7906 0.0000 0.0000 22037.5374 -27396.8286 311.4236 -49434.3660 -27219.8770 309.0604 -44.1925 -30.1772 312024.6387 -7.3509 -8.0431 PRESSURE: 42024000 159.809 43.1103 34.9958 43.1103 50.446 -273.932 34.9958 -273.932 151.747 GPRESSURE: 42024000 109.954 197.057 123.483 7.69351 91.176 -170.314 -177.05 -134.682 239.053 PRESSAVG: 42024000 -20.1854 -1.14889 14.2385 -1.14889 81.2328 52.7648 14.2385 52.7648 7.71481 GPRESSAVG: 42024000 -19.2647 -4.03329 13.5769 -0.0614879 79.197 52.3692 14.5689 50.5981 9.16261 TIMING: 42024000 CPU: 9403.38, 0.00844045/step Wall: 9403.38, 0.00844045/step, 18.7003 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42024000 1854.9597 10472.1317 6884.1672 86.0143 -67659.1499 -659.2417 0.0000 0.0000 21849.9449 -27171.1739 308.7726 -49021.1188 -26998.2061 309.9523 120.6674 146.7275 311966.7774 22.9208 23.0316 LDB: ============= START OF LOAD BALANCING ============== 9408.14 LDB: ============== END OF LOAD BALANCING =============== 9408.14 LDB: =============== DONE WITH MIGRATION ================ 9408.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9408.47 LDB: Largest compute 144 load 0.042048 is 14.2% of average load 0.295664 LDB: Average compute 0.010141 is 3.4% of average load 0.295664 LDB: TIME 9408.47 LOAD: AVG 0.295664 MAX 0.31734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9408.48 LOAD: AVG 0.295664 MAX 0.31734 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9408.48 LOAD: AVG 0.295664 MAX 0.311801 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9408.48 LDB: =============== DONE WITH MIGRATION ================ 9408.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 42024500 -367.054 -446.429 -486.763 -446.429 -298.426 -90.3253 -486.763 -90.3253 233.003 GPRESSURE: 42024500 -356.085 -342.296 -450.578 -228.203 -324.764 -81.1609 -107.104 165.61 240.382 PRESSAVG: 42024500 -132.982 -38.0845 19.9679 -38.0845 42.0295 -22.5012 19.9679 -22.5012 30.1937 GPRESSAVG: 42024500 -133.693 -36.9933 19.1372 -38.8699 42.1384 -23.2536 19.4346 -22.1658 30.0056 TIMING: 42024500 CPU: 9407.62, 0.00847308/step Wall: 9407.62, 0.00847308/step, 18.7714 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42024500 1859.5297 10275.8648 6887.3679 85.1588 -67692.6779 -619.4727 0.0000 0.0000 21838.4327 -27365.7967 308.6099 -49204.2295 -27201.5794 310.4193 -144.1588 -146.8226 312087.6051 -20.2528 -20.5163 WRITING COORDINATES TO DCD FILE AT STEP 42025000 WRITING COORDINATES TO RESTART FILE AT STEP 42025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42025000 -436.86 -461.546 -286.179 -461.546 108.801 -231.551 -286.179 -231.551 -60.5644 GPRESSURE: 42025000 -399.77 -379.53 -405.978 -368.429 125.578 -294.207 -245.826 -139.892 8.85032 PRESSAVG: 42025000 -13.7977 -68.5569 -12.923 -68.5569 -13.9367 -39.8297 -12.923 -39.8297 -7.47016 GPRESSAVG: 42025000 -14.665 -68.8471 -11.6395 -70.2208 -13.9695 -38.991 -12.1489 -41.1943 -9.8277 TIMING: 42025000 CPU: 9411.92, 0.00859964/step Wall: 9411.92, 0.00859964/step, 19.0506 hours remaining, 3820.882812 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: 42025000 1926.6652 10373.7488 6886.1932 82.8093 -67914.2189 -444.6484 0.0000 0.0000 21852.8045 -27236.6462 308.8130 -49089.4507 -27063.4875 310.6522 -129.5413 -88.4471 312035.5553 -11.7349 -12.8207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42025000 PRESSURE: 42025500 -295.251 -368.636 336.8 -368.636 190.338 344.603 336.8 344.603 262.929 GPRESSURE: 42025500 -209.695 -209.238 177.938 -348.142 130.644 233.915 245.233 521.892 253.357 PRESSAVG: 42025500 -8.19098 -26.8688 -33.6406 -26.8688 11.6287 18.6812 -33.6406 18.6812 -15.232 GPRESSAVG: 42025500 -7.63908 -28.0705 -32.7342 -25.5882 9.83615 18.2942 -33.6945 18.0022 -14.938 TIMING: 42025500 CPU: 9416.2, 0.0085567/step Wall: 9416.2, 0.00855671/step, 18.9543 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42025500 1865.3914 10452.2446 6893.1237 84.3771 -67865.9092 -580.0284 0.0000 0.0000 21968.4529 -27182.3477 310.4473 -49150.8006 -27011.5688 309.4594 52.6722 58.1021 311763.4718 -3.9314 -4.2470 LDB: ============= START OF LOAD BALANCING ============== 9421.91 LDB: ============== END OF LOAD BALANCING =============== 9421.91 LDB: =============== DONE WITH MIGRATION ================ 9421.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9422.27 LDB: Largest compute 138 load 0.037828 is 12.6% of average load 0.301047 LDB: Average compute 0.010203 is 3.4% of average load 0.301047 LDB: TIME 9422.27 LOAD: AVG 0.301047 MAX 0.334983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9422.27 LOAD: AVG 0.301047 MAX 0.334983 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9422.28 LOAD: AVG 0.301047 MAX 0.317343 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9422.28 LDB: =============== DONE WITH MIGRATION ================ 9422.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 42026000 592.181 -116.343 -239.065 -116.343 500.896 -191.269 -239.065 -191.269 174.582 GPRESSURE: 42026000 491.584 -83.3315 -224.664 -242.911 531.415 -85.9008 -262.02 -357.338 226.874 PRESSAVG: 42026000 38.3456 -21.1678 -15.2183 -21.1678 -33.8732 -8.31448 -15.2183 -8.31448 0.775201 GPRESSAVG: 42026000 39.5892 -20.2098 -13.1849 -21.8208 -33.6223 -8.45864 -17.1357 -8.53442 0.536841 TIMING: 42026000 CPU: 9420.57, 0.00873754/step Wall: 9420.57, 0.00873754/step, 19.3537 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42026000 1920.9644 10294.7831 6884.8876 83.2252 -68017.6799 -521.7430 0.0000 0.0000 22023.9321 -27331.6305 311.2313 -49355.5626 -27162.0763 310.1041 422.5531 416.6245 311146.4278 1.7492 2.1679 PRESSURE: 42026500 126.278 -71.5633 -46.4495 -71.5633 -170.647 -131.662 -46.4495 -131.662 683.849 GPRESSURE: 42026500 258.07 -289.238 -54.9882 30.2623 -174.699 -83.5808 -293.302 -166.571 650.838 PRESSAVG: 42026500 21.8133 -0.460673 -95.3283 -0.460673 11.8906 39.2854 -95.3283 39.2854 38.5466 GPRESSAVG: 42026500 21.3593 0.415821 -95.534 -0.116836 13.0479 39.95 -94.9454 39.9808 36.8358 TIMING: 42026500 CPU: 9424.8, 0.00846799/step Wall: 9424.8, 0.00846798/step, 18.7554 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42026500 1883.7250 10306.0838 6839.9798 94.0777 -67787.7937 -726.9544 0.0000 0.0000 21787.2878 -27603.5941 307.8872 -49390.8819 -27443.2207 308.8694 213.1600 244.7362 310675.2186 24.0835 23.7477 PRESSURE: 42027000 167.353 -80.3537 -122.244 -80.3537 650.16 -248.516 -122.244 -248.516 -408.596 GPRESSURE: 42027000 7.70483 -194.552 -56.8354 -89.2443 649.526 -256.243 -246.288 -15.0903 -242.824 PRESSAVG: 42027000 86.6068 14.2304 -10.5069 14.2304 -58.8711 -26.0193 -10.5069 -26.0193 -24.4398 GPRESSAVG: 42027000 84.4863 13.1996 -10.2926 16.1892 -59.7733 -26.4938 -11.1825 -23.8227 -23.3751 TIMING: 42027000 CPU: 9429.03, 0.00845647/step Wall: 9429.03, 0.00845647/step, 18.7287 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42027000 1875.8516 10314.5073 6868.5103 77.4556 -67808.7765 -747.4102 0.0000 0.0000 21991.4259 -27428.4359 310.7719 -49419.8618 -27257.5453 308.8075 136.3059 138.1356 311077.9811 1.0986 0.4460 PRESSURE: 42027500 471.43 -137.984 -12.1749 -137.984 -314.882 473.109 -12.1749 473.109 -128.559 GPRESSURE: 42027500 292.479 -206.069 16.7467 -48.6719 -136.706 502.434 150.858 406.688 -89.2049 PRESSAVG: 42027500 66.054 25.7836 15.6166 25.7836 -84.322 -28.9454 15.6166 -28.9454 10.1316 GPRESSAVG: 42027500 65.42 27.2237 14.7144 24.3056 -84.0763 -30.3283 16.6025 -28.0841 9.52431 TIMING: 42027500 CPU: 9433.29, 0.00851284/step Wall: 9433.29, 0.00851284/step, 18.8524 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42027500 1888.3525 10345.6161 6818.8271 78.5735 -67753.4976 -681.2243 0.0000 0.0000 21898.2090 -27405.1436 309.4546 -49303.3526 -27235.1703 309.3685 9.3296 22.1893 310405.2595 -2.7121 -3.0440 LDB: ============= START OF LOAD BALANCING ============== 9435.52 LDB: ============== END OF LOAD BALANCING =============== 9435.52 LDB: =============== DONE WITH MIGRATION ================ 9435.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9435.86 LDB: Largest compute 138 load 0.037082 is 12.5% of average load 0.296452 LDB: Average compute 0.010199 is 3.4% of average load 0.296452 LDB: TIME 9435.86 LOAD: AVG 0.296452 MAX 0.325844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9435.86 LOAD: AVG 0.296452 MAX 0.325844 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9435.87 LOAD: AVG 0.296452 MAX 0.312493 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9435.87 LDB: =============== DONE WITH MIGRATION ================ 9435.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 42028000 367.14 -50.2698 174.512 -50.2698 -460.605 213.753 174.512 213.753 452.683 GPRESSURE: 42028000 353.406 44.5868 74.3007 -46.8772 -355.899 222.046 303.257 33.0528 391.456 PRESSAVG: 42028000 39.4301 22.3444 21.9503 22.3444 18.1522 3.59012 21.9503 3.59012 22.0172 GPRESSAVG: 42028000 38.3438 21.7536 21.1021 23.6765 18.0422 2.1951 23.9448 5.59741 21.4077 TIMING: 42028000 CPU: 9437.57, 0.00856142/step Wall: 9437.57, 0.00856142/step, 18.9588 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42028000 1877.7662 10427.6480 6836.7728 79.4706 -67970.7585 -512.0740 0.0000 0.0000 21866.4390 -27394.7359 309.0057 -49261.1749 -27221.3675 309.3680 119.7392 129.6544 309952.5138 26.5331 25.9312 PRESSURE: 42028500 -341.642 -48.8588 -52.3671 -48.8588 -737.036 177.528 -52.3671 177.528 412.969 GPRESSURE: 42028500 -400.613 14.6131 -108.16 -44.242 -718.806 55.7728 -213.851 44.33 466.641 PRESSAVG: 42028500 19.6576 -82.9309 -39.6839 -82.9309 -7.39052 -38.4139 -39.6839 -38.4139 8.51588 GPRESSAVG: 42028500 18.5402 -83.318 -40.3309 -82.0915 -6.20056 -39.1492 -42.3992 -37.8456 10.3836 TIMING: 42028500 CPU: 9441.9, 0.00866422/step Wall: 9441.9, 0.00866422/step, 19.1852 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42028500 1869.3416 10402.2489 6929.5027 79.9519 -68153.8518 -538.2220 0.0000 0.0000 21801.4367 -27609.5920 308.0871 -49411.0288 -27438.0891 309.7124 -221.9030 -217.5927 310189.1935 6.9277 7.5744 PRESSURE: 42029000 223.284 236.098 254.041 236.098 188.677 -243.219 254.041 -243.219 488.616 GPRESSURE: 42029000 239.153 213.884 383.563 286.62 149.712 -270.065 109.702 -156.507 521.715 PRESSAVG: 42029000 58.8311 -26.154 15.8951 -26.154 -19.2375 -9.9671 15.8951 -9.9671 8.29167 GPRESSAVG: 42029000 58.6191 -25.7102 17.4158 -24.2449 -19.3265 -10.2905 17.5657 -9.65601 6.7905 TIMING: 42029000 CPU: 9446.26, 0.00872928/step Wall: 9446.26, 0.00872927/step, 19.3281 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42029000 1835.9347 10266.6575 6860.8369 92.7106 -68049.1954 -593.3310 0.0000 0.0000 21837.9316 -27748.4552 308.6028 -49586.3868 -27584.3917 308.1904 300.1923 303.5263 309877.4286 15.9618 15.3610 LDB: ============= START OF LOAD BALANCING ============== 9449.37 LDB: ============== END OF LOAD BALANCING =============== 9449.37 LDB: =============== DONE WITH MIGRATION ================ 9449.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9449.73 LDB: Largest compute 754 load 0.040463 is 13.2% of average load 0.306684 LDB: Average compute 0.010247 is 3.3% of average load 0.306684 LDB: TIME 9449.74 LOAD: AVG 0.306684 MAX 0.338629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9449.74 LOAD: AVG 0.306684 MAX 0.338629 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9449.74 LOAD: AVG 0.306684 MAX 0.323394 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9449.75 LDB: =============== DONE WITH MIGRATION ================ 9449.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42029500 123.611 302.682 -273.487 302.682 479.285 -17.627 -273.487 -17.627 316.489 GPRESSURE: 42029500 212.377 429.164 -215.754 419.366 526.563 42.7997 -229.748 -16.0385 271.505 PRESSAVG: 42029500 11.9731 -27.4273 -39.5117 -27.4273 -47.8933 -29.1159 -39.5117 -29.1159 -17.1888 GPRESSAVG: 42029500 12.4261 -25.0234 -39.6639 -25.7312 -48.3383 -27.543 -39.2046 -29.3474 -16.1622 TIMING: 42029500 CPU: 9450.57, 0.00862186/step Wall: 9450.57, 0.00862186/step, 19.089 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42029500 1900.2943 10353.6387 6793.6233 86.9875 -68174.7070 -390.7886 0.0000 0.0000 21767.1745 -27663.7774 307.6029 -49430.9518 -27497.0120 307.5864 306.4618 336.8150 311237.3602 -17.7030 -17.3581 WRITING COORDINATES TO DCD FILE AT STEP 42030000 WRITING COORDINATES TO RESTART FILE AT STEP 42030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42030000 -124.885 -187.254 -367.777 -187.254 -437.065 -114.447 -367.777 -114.447 -52.0152 GPRESSURE: 42030000 -41.9597 -110.368 -387.604 -100.529 -318.938 -110.783 -382.247 -196.46 -195.122 PRESSAVG: 42030000 -43.7476 -34.343 12.0877 -34.343 -37.0738 18.185 12.0877 18.185 7.9692 GPRESSAVG: 42030000 -43.8537 -34.9709 13.5844 -35.6102 -36.3802 19.697 9.26632 14.9289 6.98361 TIMING: 42030000 CPU: 9454.95, 0.00874716/step Wall: 9454.95, 0.00874716/step, 19.3652 hours remaining, 3820.882812 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: 42030000 1874.8570 10272.2273 6844.7235 76.8571 -67727.9439 -762.7094 0.0000 0.0000 21915.3969 -27506.5915 309.6975 -49421.9884 -27334.4967 308.6554 -204.6553 -185.3399 310436.8037 -24.2841 -24.4167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42030000 PRESSURE: 42030500 9.72895 -2.09239 374.045 -2.09239 -69.7078 -26.7627 374.045 -26.7627 2.3789 GPRESSURE: 42030500 82.4174 -310.977 426.263 61.0148 9.76673 -30.6308 274.375 83.7438 -11.763 PRESSAVG: 42030500 -36.4586 -40.2332 -26.8166 -40.2332 8.79184 48.9471 -26.8166 48.9471 28.0617 GPRESSAVG: 42030500 -36.3296 -40.248 -25.6466 -39.5572 10.904 49.0208 -25.5676 50.3906 27.9952 TIMING: 42030500 CPU: 9459.3, 0.00871256/step Wall: 9459.3, 0.00871257/step, 19.2874 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42030500 1878.9538 10258.1914 6828.7992 77.1683 -67732.7284 -602.1362 0.0000 0.0000 21894.5840 -27397.1678 309.4034 -49291.7518 -27219.5471 308.8956 -19.2000 26.8070 311601.6289 0.1316 0.8565 LDB: ============= START OF LOAD BALANCING ============== 9463.24 LDB: ============== END OF LOAD BALANCING =============== 9463.24 LDB: =============== DONE WITH MIGRATION ================ 9463.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9463.59 LDB: Largest compute 952 load 0.042154 is 13.9% of average load 0.303718 LDB: Average compute 0.010240 is 3.4% of average load 0.303718 LDB: TIME 9463.6 LOAD: AVG 0.303718 MAX 0.333701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9463.6 LOAD: AVG 0.303718 MAX 0.333701 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9463.6 LOAD: AVG 0.303718 MAX 0.320298 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9463.61 LDB: =============== DONE WITH MIGRATION ================ 9463.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 42031000 63.7964 80.0484 -117.658 80.0484 549.471 165.129 -117.658 165.129 -60.1132 GPRESSURE: 42031000 23.8426 -42.6196 -145.355 92.7503 522.341 86.4785 -75.9541 32.1971 18.5898 PRESSAVG: 42031000 8.08161 -22.5472 -17.595 -22.5472 30.0387 5.81841 -17.595 5.81841 -26.3582 GPRESSAVG: 42031000 9.84205 -23.9812 -18.3854 -23.5267 29.7573 5.32753 -19.5722 7.74297 -25.8328 TIMING: 42031000 CPU: 9463.61, 0.0086078/step Wall: 9463.61, 0.0086078/step, 19.0543 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42031000 1834.8851 10369.1806 6861.0137 87.8313 -67636.6011 -618.1441 0.0000 0.0000 21951.7351 -27150.0994 310.2111 -49101.8345 -26974.0854 309.7543 184.3847 188.2577 311413.7374 3.9207 4.5889 PRESSURE: 42031500 -117.579 333.822 22.5276 333.822 -70.3786 -251.254 22.5276 -251.254 -199.807 GPRESSURE: 42031500 -98.3526 304.253 100.668 332.496 -9.47644 -190.486 84.3379 -88.1255 -158.127 PRESSAVG: 42031500 -20.4059 -12.3911 -30.7177 -12.3911 -7.69221 15.441 -30.7177 15.441 -15.1996 GPRESSAVG: 42031500 -22.4665 -10.4637 -29.7055 -10.7213 -4.91256 15.6253 -29.7128 13.345 -13.8103 TIMING: 42031500 CPU: 9467.91, 0.00859813/step Wall: 9467.91, 0.00859813/step, 19.0317 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42031500 1883.4870 10472.2213 6895.4378 86.4435 -67797.0071 -604.2467 0.0000 0.0000 22100.8679 -26962.7965 312.3185 -49063.6643 -26790.9682 310.6629 -129.2549 -88.6522 311153.8191 -14.4326 -13.7298 PRESSURE: 42032000 -510.919 -97.4239 -42.1511 -97.4239 -322.972 -273.577 -42.1511 -273.577 -275.776 GPRESSURE: 42032000 -414.852 -75.3426 -103.384 -47.4944 -256.484 -87.7766 -55.5366 37.14 -376.306 PRESSAVG: 42032000 -46.3166 15.8433 -26.2766 15.8433 4.89816 -37.9744 -26.2766 -37.9744 -16.0653 GPRESSAVG: 42032000 -47.6403 16.338 -28.6609 16.1222 5.35342 -40.373 -27.6857 -35.1455 -16.7331 TIMING: 42032000 CPU: 9472.2, 0.00858052/step Wall: 9472.2, 0.00858052/step, 18.9916 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42032000 1915.2702 10358.9286 6895.9401 83.0743 -67632.7461 -741.4303 0.0000 0.0000 22156.2546 -26964.7085 313.1012 -49120.9631 -26800.6828 311.4271 -369.8890 -349.2139 310375.9892 -19.1612 -19.6733 LDB: ============= START OF LOAD BALANCING ============== 9477.03 LDB: ============== END OF LOAD BALANCING =============== 9477.03 LDB: =============== DONE WITH MIGRATION ================ 9477.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9477.37 LDB: Largest compute 754 load 0.039395 is 13.2% of average load 0.297352 LDB: Average compute 0.010223 is 3.4% of average load 0.297352 LDB: TIME 9477.37 LOAD: AVG 0.297352 MAX 0.326905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9477.38 LOAD: AVG 0.297352 MAX 0.326905 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9477.38 LOAD: AVG 0.297352 MAX 0.313391 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9477.38 LDB: =============== DONE WITH MIGRATION ================ 9477.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 42032500 89.0395 -96.3847 55.2478 -96.3847 -378.04 549.65 55.2478 549.65 406.782 GPRESSURE: 42032500 100.382 -45.2725 3.35068 54.9889 -331.805 448.338 44.1105 157.553 375.039 PRESSAVG: 42032500 11.8455 27.2947 -25.9416 27.2947 -9.45626 -9.02333 -25.9416 -9.02333 -29.2077 GPRESSAVG: 42032500 10.5233 29.3439 -25.9317 27.5786 -8.55322 -5.53799 -28.1223 -10.4581 -28.8349 TIMING: 42032500 CPU: 9476.52, 0.00863545/step Wall: 9476.52, 0.00863545/step, 19.1119 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42032500 1856.6836 10410.3294 6833.5084 71.8379 -67574.2366 -724.1436 0.0000 0.0000 22000.9898 -27125.0311 310.9071 -49126.0209 -26947.5443 311.7532 39.2603 47.8720 310850.3241 -8.9395 -8.9549 PRESSURE: 42033000 -723.196 60.7107 -127.606 60.7107 -452.35 -257.653 -127.606 -257.653 111.959 GPRESSURE: 42033000 -466.432 0.842324 -191.228 -99.461 -495.008 -226.157 -130.976 -373.908 52.8667 PRESSAVG: 42033000 33.3044 -31.8224 -43.0975 -31.8224 21.7071 -27.0455 -43.0975 -27.0455 2.9265 GPRESSAVG: 42033000 33.3437 -34.5055 -42.9679 -32.3439 21.1451 -26.1927 -41.4755 -25.4551 3.33679 TIMING: 42033000 CPU: 9480.75, 0.00847537/step Wall: 9480.75, 0.00847537/step, 18.7565 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42033000 1883.6815 10454.4392 6884.9015 85.6401 -67800.6945 -615.4901 0.0000 0.0000 22120.1875 -26987.3347 312.5915 -49107.5222 -26806.0305 311.7676 -354.5291 -302.8580 310552.4047 19.3127 19.2752 PRESSURE: 42033500 123.14 463.411 11.1394 463.411 237.872 200.415 11.1394 200.415 -166.474 GPRESSURE: 42033500 98.7804 412.801 181.249 445.394 258.02 255.802 -13.2801 87.3478 -114.594 PRESSAVG: 42033500 9.30709 -21.0035 1.54032 -21.0035 83.5233 -21.8762 1.54032 -21.8762 -25.1576 GPRESSAVG: 42033500 9.11248 -22.2721 1.68013 -21.4669 83.23 -23.8878 1.74307 -21.2034 -26.1665 TIMING: 42033500 CPU: 9485.04, 0.00858172/step Wall: 9485.04, 0.00858172/step, 18.9906 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42033500 1875.6550 10301.7506 6827.0037 80.0625 -67886.3168 -514.6206 0.0000 0.0000 21896.9110 -27419.5547 309.4363 -49316.4656 -27249.8094 311.5925 64.8461 80.7356 310663.3765 22.5576 22.0586 LDB: ============= START OF LOAD BALANCING ============== 9490.72 LDB: ============== END OF LOAD BALANCING =============== 9490.72 LDB: =============== DONE WITH MIGRATION ================ 9490.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9491.06 LDB: Largest compute 754 load 0.039196 is 13.2% of average load 0.297111 LDB: Average compute 0.010230 is 3.4% of average load 0.297111 LDB: TIME 9491.06 LOAD: AVG 0.297111 MAX 0.321814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9491.07 LOAD: AVG 0.297111 MAX 0.321814 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9491.07 LOAD: AVG 0.297111 MAX 0.313226 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9491.07 LDB: =============== DONE WITH MIGRATION ================ 9491.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 42034000 -190.515 -35.9158 279.319 -35.9158 971.901 -348.733 279.319 -348.733 -523.824 GPRESSURE: 42034000 -257.025 -155.806 261.286 -18.0079 939.737 -357.083 80.1993 -387.628 -298.389 PRESSAVG: 42034000 -62.5131 43.3927 79.5594 43.3927 59.2531 -32.1268 79.5594 -32.1268 -4.88615 GPRESSAVG: 42034000 -62.8499 44.702 79.7773 43.3557 59.1179 -33.8381 76.7689 -32.1859 -6.18958 TIMING: 42034000 CPU: 9489.35, 0.00860534/step Wall: 9489.35, 0.00860534/step, 19.0417 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42034000 1856.4676 10202.4633 6850.7600 85.1862 -67890.1429 -654.0231 0.0000 0.0000 21896.3323 -27652.9567 309.4281 -49549.2890 -27482.8759 308.8635 85.8541 128.1075 310471.6919 -2.7154 -3.3072 PRESSURE: 42034500 -184.306 -183.269 22.3809 -183.269 396.256 296.36 22.3809 296.36 -160.691 GPRESSURE: 42034500 78.6208 -66.3862 28.4323 -292.586 194.143 155.864 194.942 249.703 -148.331 PRESSAVG: 42034500 -61.5926 5.66244 67.9391 5.66244 19.3432 -25.6288 67.9391 -25.6288 38.2234 GPRESSAVG: 42034500 -61.8342 4.09257 66.2659 7.20907 19.2464 -25.7755 70.5705 -23.8068 39.09 TIMING: 42034500 CPU: 9493.62, 0.00855017/step Wall: 9493.62, 0.00855017/step, 18.9184 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42034500 1870.1049 10412.2133 6841.3185 88.3869 -67917.2326 -553.7187 0.0000 0.0000 21856.3707 -27402.5570 308.8634 -49258.9277 -27228.3909 309.4969 17.0863 41.4774 310701.3908 -1.3420 -1.1660 WRITING COORDINATES TO DCD FILE AT STEP 42035000 WRITING COORDINATES TO RESTART FILE AT STEP 42035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42035000 5.25736 40.8824 -76.2276 40.8824 -86.6633 -302.712 -76.2276 -302.712 0.720881 GPRESSURE: 42035000 62.7898 77.3143 96.4998 15.8682 -227.751 -428.697 15.4621 -360.042 147.179 PRESSAVG: 42035000 -39.9648 -23.9799 2.87551 -23.9799 58.8514 35.7569 2.87551 35.7569 -4.30252 GPRESSAVG: 42035000 -39.1122 -24.2326 4.34935 -23.8974 59.0985 35.9513 3.21989 35.3197 -4.90258 TIMING: 42035000 CPU: 9497.92, 0.00860339/step Wall: 9497.92, 0.00860339/step, 19.035 hours remaining, 3820.882812 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: 42035000 1860.6438 10297.0610 6810.0118 89.6530 -67750.2290 -762.8817 0.0000 0.0000 21984.8998 -27470.8413 310.6797 -49455.7411 -27294.5651 309.4125 -26.8950 -5.9274 310289.8585 4.8614 5.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42035000 PRESSURE: 42035500 -207.568 196.69 627.912 196.69 33.1518 120.981 627.912 120.981 21.9366 GPRESSURE: 42035500 -275.578 142.918 665.631 251.802 1.97646 216.636 413.489 -46.3083 115.455 PRESSAVG: 42035500 -72.3476 -4.83157 -41.8478 -4.83157 -3.26006 -14.9106 -41.8478 -14.9106 -26.3206 GPRESSAVG: 42035500 -73.7257 -1.49642 -42.1611 -5.95194 -2.78112 -15.3642 -43.0676 -14.119 -25.0349 TIMING: 42035500 CPU: 9502.2, 0.00855724/step Wall: 9502.2, 0.00855724/step, 18.9317 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42035500 1924.6866 10439.2981 6862.7194 65.0234 -67629.4726 -701.2888 0.0000 0.0000 21890.5954 -27148.4385 309.3471 -49039.0339 -26985.7608 309.5951 -50.8265 -52.7155 310282.0497 -33.9761 -33.8473 LDB: ============= START OF LOAD BALANCING ============== 9504.44 LDB: ============== END OF LOAD BALANCING =============== 9504.44 LDB: =============== DONE WITH MIGRATION ================ 9504.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9504.78 LDB: Largest compute 754 load 0.039426 is 13.3% of average load 0.296786 LDB: Average compute 0.010213 is 3.4% of average load 0.296786 LDB: TIME 9504.78 LOAD: AVG 0.296786 MAX 0.336288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9504.79 LOAD: AVG 0.296786 MAX 0.336288 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9504.79 LOAD: AVG 0.296786 MAX 0.31294 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9504.79 LDB: =============== DONE WITH MIGRATION ================ 9504.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 42036000 -439.519 -101.964 -299.039 -101.964 85.2116 -263.152 -299.039 -263.152 -514.014 GPRESSURE: 42036000 -276.257 -228.382 -223.129 -156.676 -27.2517 -369.687 -133.47 -116.818 -493.26 PRESSAVG: 42036000 -23.3692 13.454 -15.9523 13.454 47.4922 -10.6093 -15.9523 -10.6093 1.05361 GPRESSAVG: 42036000 -21.8262 13.8077 -15.5628 12.6726 48.4059 -10.1526 -14.3224 -10.9031 0.827578 TIMING: 42036000 CPU: 9506.49, 0.00857538/step Wall: 9506.49, 0.00857538/step, 18.9706 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42036000 1869.2184 10379.8420 6841.2704 88.9373 -67674.9840 -662.0520 0.0000 0.0000 21975.2140 -27182.5539 310.5428 -49157.7680 -27010.7182 310.5951 -289.4406 -265.5895 311904.3182 8.3922 9.1358 PRESSURE: 42036500 12.157 99.2166 0.0275643 99.2166 -751.942 -106.759 0.0275643 -106.759 397.967 GPRESSURE: 42036500 65.3313 -105.708 94.0814 15.3307 -687.711 -368.845 96.2 21.9659 310.665 PRESSAVG: 42036500 -62.0181 9.70764 3.17811 9.70764 78.023 -8.07606 3.17811 -8.07606 4.85808 GPRESSAVG: 42036500 -61.4202 9.33319 3.60142 10.631 78.5454 -9.50634 0.160009 -7.32374 5.69487 TIMING: 42036500 CPU: 9510.76, 0.00854525/step Wall: 9510.76, 0.00854525/step, 18.9028 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42036500 1884.9120 10357.6833 6862.1296 84.4936 -67736.4900 -620.8164 0.0000 0.0000 21851.8994 -27316.1887 308.8002 -49168.0880 -27143.2475 309.6907 -113.9391 -103.9050 311221.6020 6.9543 7.6067 PRESSURE: 42037000 -105.692 306.319 -18.7785 306.319 131.78 -30.814 -18.7785 -30.814 169.427 GPRESSURE: 42037000 15.5771 175.619 27.1892 133.661 145.554 -39.2569 5.95736 -199.987 67.9542 PRESSAVG: 42037000 -46.9193 46.023 -42.3857 46.023 23.7448 -50.8294 -42.3857 -50.8294 -15.2747 GPRESSAVG: 42037000 -46.3501 44.3818 -44.4988 45.1079 23.2951 -50.5243 -44.1108 -52.0391 -13.9825 TIMING: 42037000 CPU: 9515.02, 0.00852359/step Wall: 9515.02, 0.00852359/step, 18.8537 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42037000 1835.0206 10249.4471 6874.6332 91.9418 -67988.3452 -488.4139 0.0000 0.0000 21933.6751 -27492.0413 309.9558 -49425.7164 -27321.7252 309.2573 65.1718 76.3616 310952.2709 -12.8164 -12.3458 LDB: ============= START OF LOAD BALANCING ============== 9518.13 LDB: ============== END OF LOAD BALANCING =============== 9518.13 LDB: =============== DONE WITH MIGRATION ================ 9518.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9518.48 LDB: Largest compute 952 load 0.044013 is 14.8% of average load 0.296593 LDB: Average compute 0.010184 is 3.4% of average load 0.296593 LDB: TIME 9518.48 LOAD: AVG 0.296593 MAX 0.330618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9518.48 LOAD: AVG 0.296593 MAX 0.330618 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9518.48 LOAD: AVG 0.296593 MAX 0.312821 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9518.49 LDB: =============== DONE WITH MIGRATION ================ 9518.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 42037500 -43.6984 -153.642 177.011 -153.642 -7.75357 -7.20522 177.011 -7.20522 -221.643 GPRESSURE: 42037500 -75.259 -71.2564 87.6201 -217.303 -27.6295 76.9438 47.5282 -119.755 -143.489 PRESSAVG: 42037500 -40.749 -22.9825 -80.3346 -22.9825 24.3044 -38.1805 -80.3346 -38.1805 0.669086 GPRESSAVG: 42037500 -39.3465 -23.5905 -79.2647 -23.2286 23.8711 -37.5368 -80.6784 -37.1077 2.10125 TIMING: 42037500 CPU: 9519.31, 0.00857643/step Wall: 9519.31, 0.00857643/step, 18.9694 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42037500 1819.3775 10307.9570 6857.1286 77.9393 -67705.3897 -811.3416 0.0000 0.0000 21671.0507 -27783.2782 306.2446 -49454.3289 -27609.6691 308.0381 -91.0317 -82.1260 311838.4400 -5.2585 -4.4581 PRESSURE: 42038000 -351.7 108.413 129.597 108.413 516.404 -311.352 129.597 -311.352 -0.705319 GPRESSURE: 42038000 -295.236 -3.77132 56.3457 179.127 557.533 -322.233 144.141 -201.471 -59.8145 PRESSAVG: 42038000 -5.14115 30.7018 -16.2471 30.7018 66.4689 -71.0505 -16.2471 -71.0505 -7.4139 GPRESSAVG: 42038000 -4.95433 33.0879 -16.5576 32.119 65.1962 -70.7241 -14.5897 -69.8137 -7.37382 TIMING: 42038000 CPU: 9523.6, 0.00856854/step Wall: 9523.6, 0.00856854/step, 18.9508 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42038000 1860.9278 10311.5338 6815.3543 87.6691 -67814.2481 -716.3166 0.0000 0.0000 22117.2344 -27337.8453 312.5498 -49455.0797 -27162.4997 308.9981 54.6662 67.4943 310880.1295 17.9713 17.6227 PRESSURE: 42038500 -230.232 29.3772 526.809 29.3772 674.389 -328.403 526.809 -328.403 152.042 GPRESSURE: 42038500 -69.8669 110.794 363.898 17.7784 678.769 -305.355 650.562 -346.866 77.7694 PRESSAVG: 42038500 -58.5711 -34.8887 -7.803 -34.8887 80.708 -52.5662 -7.803 -52.5662 31.2659 GPRESSAVG: 42038500 -61.4572 -35.7201 -10.7435 -36.5184 80.5825 -53.8849 -5.54964 -51.8738 30.3049 TIMING: 42038500 CPU: 9527.89, 0.00859415/step Wall: 9527.89, 0.00859415/step, 19.0062 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42038500 1799.3943 10331.2071 6846.6934 72.5854 -67600.8277 -733.6936 0.0000 0.0000 22170.7761 -27113.8651 313.3064 -49284.6412 -26946.1019 310.1976 198.7332 228.8904 310820.7702 17.8009 16.4767 LDB: ============= START OF LOAD BALANCING ============== 9531.81 LDB: ============== END OF LOAD BALANCING =============== 9531.81 LDB: =============== DONE WITH MIGRATION ================ 9531.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9532.15 LDB: Largest compute 952 load 0.042116 is 14.2% of average load 0.296365 LDB: Average compute 0.010222 is 3.4% of average load 0.296365 LDB: TIME 9532.15 LOAD: AVG 0.296365 MAX 0.321919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9532.16 LOAD: AVG 0.296365 MAX 0.321919 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9532.16 LOAD: AVG 0.296365 MAX 0.312491 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9532.16 LDB: =============== DONE WITH MIGRATION ================ 9532.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42039000 508.692 214.472 2.37772 214.472 187.439 -221.757 2.37772 -221.757 16.3727 GPRESSURE: 42039000 374.339 356.408 68.9012 141.08 391.195 -277.575 24.6898 -225.136 8.24469 PRESSAVG: 42039000 -102.232 1.26705 -46.5747 1.26705 101.855 -23.1337 -46.5747 -23.1337 9.38515 GPRESSAVG: 42039000 -103.187 -0.203296 -44.9145 2.21587 104.854 -21.0044 -47.365 -24.419 8.25633 TIMING: 42039000 CPU: 9532.14, 0.00848378/step Wall: 9532.14, 0.00848378/step, 18.7609 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42039000 1869.9372 10272.4502 6841.2020 88.7183 -67772.5451 -474.5316 0.0000 0.0000 21889.8013 -27284.9677 309.3358 -49174.7690 -27120.5598 309.8986 237.5013 257.9265 310767.3843 3.0027 3.3078 PRESSURE: 42039500 108.515 3.52863 61.4936 3.52863 129.807 -50.0729 61.4936 -50.0729 -653.764 GPRESSURE: 42039500 171.389 63.5032 108.163 123.722 120.3 90.4486 65.516 35.9162 -620.082 PRESSAVG: 42039500 -41.5612 60.1209 33.9972 60.1209 5.13967 48.1357 33.9972 48.1357 5.67645 GPRESSAVG: 42039500 -41.8782 58.3313 34.8482 60.819 4.23816 46.9117 34.7036 49.4487 6.34963 TIMING: 42039500 CPU: 9536.4, 0.0085297/step Wall: 9536.4, 0.0085297/step, 18.8613 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42039500 1905.3162 10313.1326 6858.7397 82.9312 -67900.1783 -445.4482 0.0000 0.0000 21894.8319 -27290.6749 309.4069 -49185.5068 -27129.2229 309.1473 -138.4808 -109.4643 310888.9813 -10.2483 -10.4301 WRITING COORDINATES TO DCD FILE AT STEP 42040000 WRITING COORDINATES TO RESTART FILE AT STEP 42040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42040000 -105.52 32.1973 58.4288 32.1973 65.1497 -90.1474 58.4288 -90.1474 183.89 GPRESSURE: 42040000 -13.7492 7.42993 26.7804 -27.3109 105.369 20.9737 166.667 -111.524 146.027 PRESSAVG: 42040000 -11.1951 43.5785 0.682052 43.5785 57.0214 -3.95556 0.682052 -3.95556 -33.1801 GPRESSAVG: 42040000 -9.66454 43.4266 -0.119057 43.7735 55.3351 -4.35441 0.915962 -4.14921 -32.8864 TIMING: 42040000 CPU: 9540.71, 0.00862048/step Wall: 9540.71, 0.00862048/step, 19.0608 hours remaining, 3820.882812 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: 42040000 1897.4706 10425.6585 6855.5660 90.6156 -67699.0693 -584.5981 0.0000 0.0000 21985.2788 -27029.0778 310.6851 -49014.3566 -26865.6616 310.5117 47.8397 79.2154 311456.4301 4.2154 4.2614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42040000 LDB: ============= START OF LOAD BALANCING ============== 9545.51 LDB: ============== END OF LOAD BALANCING =============== 9545.51 LDB: =============== DONE WITH MIGRATION ================ 9545.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9545.85 LDB: Largest compute 128 load 0.038469 is 13.0% of average load 0.296944 LDB: Average compute 0.010203 is 3.4% of average load 0.296944 LDB: TIME 9545.85 LOAD: AVG 0.296944 MAX 0.319757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9545.85 LOAD: AVG 0.296944 MAX 0.319757 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9545.86 LOAD: AVG 0.296944 MAX 0.313078 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9545.86 LDB: =============== DONE WITH MIGRATION ================ 9545.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 42040500 -346.476 -21.306 436.709 -21.306 -450.105 -151.137 436.709 -151.137 -130.1 GPRESSURE: 42040500 -389.859 112.809 198.842 -2.53274 -337.988 24.3045 385.785 -328.475 -95.8511 PRESSAVG: 42040500 -9.71275 14.3082 15.3105 14.3082 17.3058 -17.9843 15.3105 -17.9843 -13.7458 GPRESSAVG: 42040500 -10.6488 13.7428 14.569 14.2981 15.5421 -18.2484 17.3423 -18.5012 -14.1825 TIMING: 42040500 CPU: 9545, 0.00858652/step Wall: 9545, 0.00858652/step, 18.9846 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42040500 1877.0114 10416.2934 6833.0079 80.7780 -67680.0865 -614.5596 0.0000 0.0000 22100.5733 -26986.9821 312.3144 -49087.5554 -26811.4561 312.3479 -308.8941 -274.5660 310897.9081 -2.0509 -3.0964 PRESSURE: 42041000 -685.072 54.9284 -29.3481 54.9284 249.227 -548.103 -29.3481 -548.103 -708.163 GPRESSURE: 42041000 -785.421 -153.677 -25.8479 165.181 352.049 -515.232 -46.6054 -312.894 -706.788 PRESSAVG: 42041000 -60.0178 86.09 16.3839 86.09 26.8034 -17.0687 16.3839 -17.0687 -27.2647 GPRESSAVG: 42041000 -60.0358 88.6228 18.5446 85.8945 24.4773 -16.6308 18.6103 -16.7867 -26.0868 TIMING: 42041000 CPU: 9549.27, 0.00854096/step Wall: 9549.27, 0.00854096/step, 18.8826 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42041000 1881.2943 10570.0115 6824.9734 80.7986 -67647.9327 -703.6634 0.0000 0.0000 21953.8948 -27040.6235 310.2416 -48994.5183 -26875.5765 311.3845 -381.3361 -380.0533 310552.9987 -20.1597 -20.5485 PRESSURE: 42041500 364.372 103.68 -238.088 103.68 150.6 227.759 -238.088 227.759 534.734 GPRESSURE: 42041500 487.572 167.054 -315.274 -58.5354 128.062 91.4228 -154.155 229.586 505.827 PRESSAVG: 42041500 -16.6178 39.5642 10.6806 39.5642 5.38179 -19.1971 10.6806 -19.1971 3.25547 GPRESSAVG: 42041500 -17.5566 41.1722 10.207 40.6019 6.07402 -18.5259 9.85699 -18.5272 3.83169 TIMING: 42041500 CPU: 9553.55, 0.00855789/step Wall: 9553.55, 0.00855789/step, 18.9189 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42041500 1876.0793 10267.2053 6890.4261 98.2642 -67849.3537 -579.7446 0.0000 0.0000 21817.1492 -27479.9741 308.3092 -49297.1233 -27310.0236 309.7962 349.9016 373.8204 311506.2278 -2.6602 -2.5503 LDB: ============= START OF LOAD BALANCING ============== 9559.18 LDB: ============== END OF LOAD BALANCING =============== 9559.18 LDB: =============== DONE WITH MIGRATION ================ 9559.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9559.52 LDB: Largest compute 1910 load 0.037375 is 12.6% of average load 0.297265 LDB: Average compute 0.010213 is 3.4% of average load 0.297265 LDB: TIME 9559.53 LOAD: AVG 0.297265 MAX 0.320559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9559.53 LOAD: AVG 0.297265 MAX 0.320559 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9559.53 LOAD: AVG 0.297265 MAX 0.313523 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9559.53 LDB: =============== DONE WITH MIGRATION ================ 9559.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42042000 609.978 -117.494 60.2822 -117.494 -71.9481 -196.253 60.2822 -196.253 77.5175 GPRESSURE: 42042000 534.689 -275.497 65.684 -77.2744 86.1919 -193.808 48.3638 -64.8505 9.64302 PRESSAVG: 42042000 -16.399 20.3282 43.6511 20.3282 40.6171 14.1954 43.6511 14.1954 15.9581 GPRESSAVG: 42042000 -16.6324 20.198 43.0807 19.9001 39.8722 14.2098 46.461 14.2781 15.7138 TIMING: 42042000 CPU: 9557.82, 0.00852662/step Wall: 9557.82, 0.00852662/step, 18.8486 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42042000 1845.0348 10267.3131 6884.3009 75.6233 -67793.9637 -682.6828 0.0000 0.0000 22095.5867 -27308.7877 312.2439 -49404.3744 -27125.7371 309.6154 205.1823 210.1746 310630.7004 13.3921 12.9845 PRESSURE: 42042500 -584.095 115.867 -226.605 115.867 -460.338 29.7446 -226.605 29.7446 -180.042 GPRESSURE: 42042500 -594.949 14.4772 -148.107 74.7607 -427.688 75.8741 -295.331 -5.64569 -226.356 PRESSAVG: 42042500 -24.9656 -39.3681 -26.509 -39.3681 28.2683 -6.3818 -26.509 -6.3818 -10.9826 GPRESSAVG: 42042500 -24.9662 -37.603 -26.3414 -39.5215 27.6056 -5.92386 -26.5703 -4.56785 -9.19367 TIMING: 42042500 CPU: 9562.1, 0.00855905/step Wall: 9562.1, 0.00855905/step, 18.9191 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42042500 1886.7458 10436.3281 6887.1869 86.5021 -67670.2975 -729.0972 0.0000 0.0000 22064.7868 -27037.8451 311.8086 -49102.6319 -26867.1415 310.7836 -408.1587 -416.3311 312149.9990 -2.5600 -2.1847 PRESSURE: 42043000 467.498 -254.46 -101.7 -254.46 755.54 148.587 -101.7 148.587 543.117 GPRESSURE: 42043000 355.509 -134.471 185.272 -128.653 801.325 78.9995 -213.87 57.2732 628.788 PRESSAVG: 42043000 -17.3623 -13.9889 48.7323 -13.9889 20.712 -14.8109 48.7323 -14.8109 53.0884 GPRESSAVG: 42043000 -16.2311 -14.9143 47.3885 -16.4335 20.6588 -14.9939 48.8419 -13.3276 53.5255 TIMING: 42043000 CPU: 9566.39, 0.00858/step Wall: 9566.39, 0.00858/step, 18.9642 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42043000 1841.7714 10343.2137 6887.4749 75.4296 -68127.7687 -390.0362 0.0000 0.0000 22021.9564 -27347.9590 311.2034 -49369.9154 -27175.5746 311.1990 588.7181 595.2070 309311.3883 18.8127 19.3177 PRESSURE: 42043500 569.908 -24.3231 -363.042 -24.3231 -201.401 29.929 -363.042 29.929 -17.9479 GPRESSURE: 42043500 594.63 142.175 -259.901 30.502 -93.7495 -51.4519 -234.336 -254.335 -25.0842 PRESSAVG: 42043500 -38.8436 43.6736 -85.9573 43.6736 24.9603 -41.8679 -85.9573 -41.8679 -17.9228 GPRESSAVG: 42043500 -40.5656 43.1181 -86.8465 43.6954 26.3625 -42.6397 -85.9541 -42.0983 -18.1668 TIMING: 42043500 CPU: 9570.7, 0.00862184/step Wall: 9570.7, 0.00862184/step, 19.0555 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42043500 1875.3357 10244.6195 6878.1392 84.3785 -67864.4668 -500.9254 0.0000 0.0000 22019.4597 -27263.4596 311.1681 -49282.9193 -27096.1442 309.3645 116.8530 158.5989 310577.4932 -10.6020 -10.7900 LDB: ============= START OF LOAD BALANCING ============== 9572.94 LDB: ============== END OF LOAD BALANCING =============== 9572.94 LDB: =============== DONE WITH MIGRATION ================ 9572.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9573.28 LDB: Largest compute 131 load 0.037787 is 12.6% of average load 0.298779 LDB: Average compute 0.010191 is 3.4% of average load 0.298779 LDB: TIME 9573.29 LOAD: AVG 0.298779 MAX 0.327904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9573.29 LOAD: AVG 0.298779 MAX 0.327904 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9573.29 LOAD: AVG 0.298779 MAX 0.315082 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9573.29 LDB: =============== DONE WITH MIGRATION ================ 9573.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42044000 -73.34 -318.321 77.0205 -318.321 -240.572 68.3809 77.0205 68.3809 255.672 GPRESSURE: 42044000 10.4107 -314.02 -13.4815 -139.57 -157.802 272.42 -86.502 186.438 211.577 PRESSAVG: 42044000 -71.9182 41.0944 -19.3258 41.0944 -20.9211 -67.7247 -19.3258 -67.7247 22.5611 GPRESSAVG: 42044000 -72.893 39.4704 -20.0117 40.0034 -21.3472 -68.481 -20.3839 -64.648 21.6067 TIMING: 42044000 CPU: 9574.97, 0.00854314/step Wall: 9574.97, 0.00854314/step, 18.8803 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42044000 1889.7204 10245.1017 6877.5688 92.4349 -67450.4751 -687.5844 0.0000 0.0000 21842.8862 -27190.3475 308.6729 -49033.2336 -27014.0702 309.6759 -19.4135 21.3954 312629.2859 -23.4261 -24.2111 PRESSURE: 42044500 43.3303 12.34 -304.084 12.34 -362.082 116.978 -304.084 116.978 -3.50489 GPRESSURE: 42044500 32.9433 -52.1679 -419.203 -123.201 -457.634 25.1943 -252.816 136.811 132.803 PRESSAVG: 42044500 -12.4933 10.0073 -62.3067 10.0073 12.384 -43.2602 -62.3067 -43.2602 8.56676 GPRESSAVG: 42044500 -11.3324 9.0717 -62.2364 7.61205 10.5739 -42.8857 -62.8229 -43.379 9.54202 TIMING: 42044500 CPU: 9579.18, 0.00842815/step Wall: 9579.18, 0.00842815/step, 18.625 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42044500 1860.2378 10264.5715 6912.6638 90.7513 -68035.9930 -469.8568 0.0000 0.0000 21845.9056 -27531.7198 308.7155 -49377.6255 -27365.4787 309.3961 -107.4189 -97.2962 310801.5698 2.8191 2.9278 WRITING COORDINATES TO DCD FILE AT STEP 42045000 WRITING COORDINATES TO RESTART FILE AT STEP 42045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42045000 -121.215 -52.9673 8.88707 -52.9673 195.682 -98.1191 8.88707 -98.1191 -262.644 GPRESSURE: 42045000 -221.501 -176.098 -69.5415 34.2949 221.164 -169.785 -102.704 -85.1375 -141.704 PRESSAVG: 42045000 -14.1088 29.7222 -87.2798 29.7222 -20.4867 42.3359 -87.2798 42.3359 -4.76839 GPRESSAVG: 42045000 -15.7452 30.8071 -87.623 30.7546 -20.8349 41.4679 -86.9162 41.0061 -6.35128 TIMING: 42045000 CPU: 9583.49, 0.00861032/step Wall: 9583.49, 0.00861032/step, 19.0264 hours remaining, 3820.882812 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: 42045000 1856.9242 10285.5283 6896.5519 86.3264 -68041.1791 -514.0323 0.0000 0.0000 21902.5245 -27527.3561 309.5156 -49429.8806 -27359.3959 308.5988 -62.7256 -47.3472 310938.0356 -13.1213 -14.3104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42045000 LDB: ============= START OF LOAD BALANCING ============== 9586.59 LDB: ============== END OF LOAD BALANCING =============== 9586.59 LDB: =============== DONE WITH MIGRATION ================ 9586.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9586.94 LDB: Largest compute 952 load 0.038656 is 12.7% of average load 0.304910 LDB: Average compute 0.010193 is 3.3% of average load 0.304910 LDB: TIME 9586.94 LOAD: AVG 0.30491 MAX 0.333987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9586.95 LOAD: AVG 0.30491 MAX 0.333987 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9586.95 LOAD: AVG 0.30491 MAX 0.321593 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9586.96 LDB: =============== DONE WITH MIGRATION ================ 9586.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 42045500 -222.837 290.49 219.308 290.49 -77.3078 427.855 219.308 427.855 -393.115 GPRESSURE: 42045500 -272.458 189.986 288.536 248.679 69.983 424.864 196.54 370.073 -423.823 PRESSAVG: 42045500 -19.1073 -6.20672 -15.433 -6.20672 -10.2218 26.4898 -15.433 26.4898 24.4971 GPRESSAVG: 42045500 -18.8022 -6.9528 -15.627 -5.77118 -11.4765 26.3478 -15.1029 27.9432 23.7361 TIMING: 42045500 CPU: 9587.8, 0.00862239/step Wall: 9587.8, 0.00862239/step, 19.0519 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42045500 1871.6901 10453.8968 6884.1043 76.2782 -67827.0541 -686.2842 0.0000 0.0000 21879.1556 -27348.2134 309.1854 -49227.3689 -27175.9059 310.5911 -231.0865 -208.7662 310818.1358 -1.6107 -2.1809 PRESSURE: 42046000 -371.126 120.972 -171.629 120.972 -70.9207 308.781 -171.629 308.781 -326.954 GPRESSURE: 42046000 -376.149 232.508 -221.351 -90.9129 -40.5873 306.355 -330.876 139.13 -207.051 PRESSAVG: 42046000 1.15638 24.7326 -11.4203 24.7326 50.1812 11.6228 -11.4203 11.6228 -22.1607 GPRESSAVG: 42046000 4.00626 25.9098 -11.7812 24.2608 50.0137 13.69 -11.2539 10.6986 -22.9517 TIMING: 42046000 CPU: 9592.11, 0.00861702/step Wall: 9592.11, 0.00861702/step, 19.0388 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42046000 1907.5588 10362.3599 6852.4584 84.7007 -67682.5739 -838.6825 0.0000 0.0000 21820.1442 -27494.0345 308.3515 -49314.1787 -27313.4457 309.0509 -256.3335 -207.9290 311052.4458 9.7256 10.3561 PRESSURE: 42046500 556.599 138.268 -468.9 138.268 -416.925 -203.865 -468.9 -203.865 408.464 GPRESSURE: 42046500 537.858 150.328 -478.482 167.449 -427.535 -389.714 -396.606 -332.429 483.8 PRESSAVG: 42046500 9.38787 -16.5304 -26.7115 -16.5304 3.03518 -23.6274 -26.7115 -23.6274 -10.9396 GPRESSAVG: 42046500 9.98212 -16.9605 -25.6201 -13.246 4.31689 -22.6551 -28.5189 -23.4169 -10.5089 TIMING: 42046500 CPU: 9596.45, 0.00868011/step Wall: 9596.45, 0.00868011/step, 19.177 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42046500 1888.5132 10355.9339 6895.8175 79.8260 -67884.7714 -646.6887 0.0000 0.0000 21844.2763 -27467.0933 308.6925 -49311.3695 -27291.3523 309.4918 182.7127 198.0411 308805.2748 0.4945 1.2634 LDB: ============= START OF LOAD BALANCING ============== 9600.4 LDB: ============== END OF LOAD BALANCING =============== 9600.4 LDB: =============== DONE WITH MIGRATION ================ 9600.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9600.75 LDB: Largest compute 754 load 0.038529 is 12.9% of average load 0.298852 LDB: Average compute 0.010211 is 3.4% of average load 0.298852 LDB: TIME 9600.75 LOAD: AVG 0.298852 MAX 0.330033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9600.75 LOAD: AVG 0.298852 MAX 0.330033 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9600.75 LOAD: AVG 0.298852 MAX 0.314984 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9600.76 LDB: =============== DONE WITH MIGRATION ================ 9600.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 42047000 -545.023 -94.7242 84.8843 -94.7242 -376.054 -164.957 84.8843 -164.957 -316.756 GPRESSURE: 42047000 -453.371 -97.6765 165.567 -252.062 -503.886 -227.627 49.5113 -80.5759 -227.779 PRESSAVG: 42047000 109.346 7.7966 -60.1017 7.7966 -88.7677 -30.4031 -60.1017 -30.4031 -10.5727 GPRESSAVG: 42047000 110.007 7.12168 -60.7082 4.07082 -90.2844 -29.7638 -58.9004 -31.5632 -10.7762 TIMING: 42047000 CPU: 9600.75, 0.00860958/step Wall: 9600.75, 0.00860958/step, 19.02 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42047000 1798.5714 10324.5328 6832.8937 83.5899 -67568.4738 -798.5948 0.0000 0.0000 21884.9708 -27442.5099 309.2676 -49327.4807 -27268.1553 309.4944 -412.6108 -395.0120 310900.8650 3.3353 2.9821 PRESSURE: 42047500 193.991 35.7305 -262.263 35.7305 -380.903 -123.834 -262.263 -123.834 -135.82 GPRESSURE: 42047500 165.954 189.426 -10.2879 -99.9349 -378.972 -81.4587 -418.961 -128.22 -41.7007 PRESSAVG: 42047500 31.1445 -14.0509 -10.9365 -14.0509 -10.7206 100.605 -10.9365 100.605 17.6988 GPRESSAVG: 42047500 31.713 -14.4796 -11.2261 -11.0604 -10.0729 100.4 -11.6826 101.283 17.575 TIMING: 42047500 CPU: 9605.01, 0.00851831/step Wall: 9605.01, 0.00851832/step, 18.8172 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42047500 1804.7499 10358.8194 6873.4415 93.6647 -67668.4783 -668.2466 0.0000 0.0000 21866.4485 -27339.6009 309.0058 -49206.0494 -27162.1404 309.3008 -107.5775 -84.9063 309707.7259 12.7076 13.0717 PRESSURE: 42048000 -81.2596 -103.458 196.651 -103.458 -209.457 106.348 196.651 106.348 -557.044 GPRESSURE: 42048000 -182.662 105.633 172.456 -94.3112 -111.481 71.1913 240.375 136.019 -586.052 PRESSAVG: 42048000 -16.8885 -8.60953 0.891618 -8.60953 -23.4531 9.01156 0.891618 9.01156 27.4792 GPRESSAVG: 42048000 -17.1364 -7.9116 0.604623 -9.50735 -20.947 10.0274 2.46654 9.83436 28.3793 TIMING: 42048000 CPU: 9609.32, 0.00860846/step Wall: 9609.32, 0.00860846/step, 19.0151 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42048000 1873.2596 10384.8435 6877.0715 91.7965 -67752.8132 -644.6887 0.0000 0.0000 21872.4320 -27298.0987 309.0904 -49170.5307 -27128.6459 310.3428 -282.5869 -293.3984 310488.1646 -4.2875 -3.2347 LDB: ============= START OF LOAD BALANCING ============== 9614.15 LDB: ============== END OF LOAD BALANCING =============== 9614.15 LDB: =============== DONE WITH MIGRATION ================ 9614.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9614.5 LDB: Largest compute 952 load 0.039727 is 13.2% of average load 0.300196 LDB: Average compute 0.010215 is 3.4% of average load 0.300196 LDB: TIME 9614.5 LOAD: AVG 0.300196 MAX 0.332273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9614.5 LOAD: AVG 0.300196 MAX 0.332273 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9614.51 LOAD: AVG 0.300196 MAX 0.316608 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9614.51 LDB: =============== DONE WITH MIGRATION ================ 9614.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 42048500 160.012 -83.5009 88.5674 -83.5009 150.125 16.321 88.5674 16.321 -135.967 GPRESSURE: 42048500 56.1315 66.2307 117.729 -106.225 116.231 63.5389 1.55997 -31.5451 47.0912 PRESSAVG: 42048500 -46.0667 42.3976 -47.9379 42.3976 -12.2211 -3.13585 -47.9379 -3.13585 -21.3962 GPRESSAVG: 42048500 -44.7158 41.9684 -48.4522 42.8887 -11.7394 -3.86596 -51.2162 -2.04219 -18.7491 TIMING: 42048500 CPU: 9613.65, 0.00867477/step Wall: 9613.65, 0.00867477/step, 19.1604 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42048500 1875.3525 10337.8831 6854.5587 81.1166 -67500.7896 -765.9898 0.0000 0.0000 21663.1605 -27454.7080 306.1331 -49117.8685 -27284.7800 310.1818 58.0567 73.1511 312050.6477 -26.5613 -25.0681 PRESSURE: 42049000 113.458 -353.713 609.267 -353.713 26.3302 -324.684 609.267 -324.684 -762.336 GPRESSURE: 42049000 64.753 -104.534 448.718 -296.245 133.155 -128.374 554.58 -301.377 -766.469 PRESSAVG: 42049000 45.0014 -33.6567 5.16313 -33.6567 -6.34077 -44.5058 5.16313 -44.5058 -19.0298 GPRESSAVG: 42049000 46.9871 -33.7342 6.85518 -35.3599 -7.54291 -43.2375 3.46958 -44.6077 -19.5008 TIMING: 42049000 CPU: 9617.95, 0.00858313/step Wall: 9617.95, 0.00858313/step, 18.9568 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42049000 1924.5936 10447.7142 6825.7965 76.3959 -67929.8387 -411.2615 0.0000 0.0000 22104.7907 -26961.8092 312.3740 -49066.5999 -26791.8304 310.5115 -207.5157 -189.5205 310805.3020 6.5436 6.6478 PRESSURE: 42049500 -107.43 219.215 544.476 219.215 -176.63 340.886 544.476 340.886 317.862 GPRESSURE: 42049500 -120.529 234.097 455.069 265.01 -60.2677 241.565 538.981 365.575 314.279 PRESSAVG: 42049500 47.9051 -20.1351 -24.8785 -20.1351 -54.7889 27.2984 -24.8785 27.2984 15.6232 GPRESSAVG: 42049500 45.2357 -20.3556 -25.0328 -18.9851 -53.3267 25.4359 -25.6743 28.4896 15.0175 TIMING: 42049500 CPU: 9622.21, 0.00852079/step Wall: 9622.21, 0.00852079/step, 18.8179 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42049500 1845.1119 10341.9801 6838.3043 90.1315 -67522.6281 -586.9654 0.0000 0.0000 21783.9285 -27210.1371 307.8397 -48994.0656 -27040.5353 311.2158 11.2672 44.4941 311360.3738 2.9131 2.3089 LDB: ============= START OF LOAD BALANCING ============== 9627.87 LDB: ============== END OF LOAD BALANCING =============== 9627.87 LDB: =============== DONE WITH MIGRATION ================ 9627.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9628.2 LDB: Largest compute 1646 load 0.037095 is 12.5% of average load 0.295737 LDB: Average compute 0.010171 is 3.4% of average load 0.295737 LDB: TIME 9628.2 LOAD: AVG 0.295737 MAX 0.322064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9628.21 LOAD: AVG 0.295737 MAX 0.322064 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9628.21 LOAD: AVG 0.295737 MAX 0.311898 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9628.21 LDB: =============== DONE WITH MIGRATION ================ 9628.21 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42050000 WRITING COORDINATES TO RESTART FILE AT STEP 42050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42050000 -249.215 289.546 -182.104 289.546 -58.2786 6.00775 -182.104 6.00775 500.974 GPRESSURE: 42050000 -151.383 247.28 -85.9307 454.359 71.6637 -86.9619 -242.203 176.005 390.737 PRESSAVG: 42050000 2.02977 81.8516 3.77599 81.8516 -13.5692 52.8634 3.77599 52.8634 16.3481 GPRESSAVG: 42050000 2.76379 80.4233 5.00134 79.2824 -14.6048 53.8235 2.54723 51.2068 17.4614 TIMING: 42050000 CPU: 9626.5, 0.00858074/step Wall: 9626.5, 0.00858074/step, 18.9491 hours remaining, 3820.882812 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: 42050000 1825.6789 10200.9421 6863.9871 78.9111 -67557.6665 -706.8441 0.0000 0.0000 21994.5102 -27300.4814 310.8155 -49294.9915 -27117.8424 310.0755 64.4936 103.6727 312218.6455 1.6029 1.8735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42050000 PRESSURE: 42050500 -381.545 -88.3368 214.38 -88.3368 -269.625 -82.4594 214.38 -82.4594 516.971 GPRESSURE: 42050500 -440.358 -71.611 187.214 -139.936 -102.605 -143.677 185.787 -59.8938 494.018 PRESSAVG: 42050500 -55.7181 100.827 -19.5557 100.827 27.112 19.1501 -19.5557 19.1501 -28.3296 GPRESSAVG: 42050500 -56.9141 100.872 -19.1672 102.154 27.1968 17.8048 -18.2494 18.8563 -27.5287 TIMING: 42050500 CPU: 9630.72, 0.00844615/step Wall: 9630.72, 0.00844615/step, 18.6507 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42050500 1882.6878 10349.2246 6882.6500 80.4465 -67558.9189 -638.8883 0.0000 0.0000 21953.2623 -27049.5361 310.2326 -49002.7984 -26884.8760 311.0860 -44.7329 -16.3148 312916.7730 -18.9786 -19.0820 PRESSURE: 42051000 -629.416 -137.139 126.065 -137.139 135.984 135.553 126.065 135.553 77.848 GPRESSURE: 42051000 -635.456 -92.7291 177.056 -163.499 163.158 206.988 276.194 42.3636 62.3602 PRESSAVG: 42051000 10.6403 1.14887 -41.1221 1.14887 -36.2634 28.2356 -41.1221 28.2356 -10.4345 GPRESSAVG: 42051000 10.4371 2.64816 -40.9662 2.53434 -37.0899 27.3764 -41.9948 27.6179 -10.537 TIMING: 42051000 CPU: 9634.99, 0.00854064/step Wall: 9634.99, 0.00854064/step, 18.8582 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42051000 1858.7419 10351.4461 6885.3836 84.8605 -67411.8393 -887.0037 0.0000 0.0000 21891.9541 -27226.4568 309.3663 -49118.4109 -27057.1482 310.8692 -138.5279 -136.6458 310535.3502 -12.0192 -12.3966 PRESSURE: 42051500 86.1025 150.887 -187.272 150.887 -337.74 -151.325 -187.272 -151.325 -345.328 GPRESSURE: 42051500 -51.0764 71.9793 -290.761 148.941 -267.566 -156.137 -252.346 -137.375 -226.197 PRESSAVG: 42051500 -39.7266 -19.7301 -28.6769 -19.7301 3.92072 -82.497 -28.6769 -82.497 28.9083 GPRESSAVG: 42051500 -39.2955 -19.1728 -27.5907 -20.4739 5.06119 -83.268 -25.7578 -81.429 29.2373 TIMING: 42051500 CPU: 9639.26, 0.0085324/step Wall: 9639.26, 0.0085324/step, 18.8388 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42051500 1867.4090 10323.3629 6892.2927 91.6861 -67605.0916 -726.7108 0.0000 0.0000 22024.4084 -27132.6432 311.2380 -49157.0517 -26963.9917 310.7046 -198.9886 -181.6128 311062.6907 -2.2992 -1.6657 LDB: ============= START OF LOAD BALANCING ============== 9641.49 LDB: ============== END OF LOAD BALANCING =============== 9641.49 LDB: =============== DONE WITH MIGRATION ================ 9641.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9641.82 LDB: Largest compute 952 load 0.038279 is 12.9% of average load 0.296767 LDB: Average compute 0.010205 is 3.4% of average load 0.296767 LDB: TIME 9641.82 LOAD: AVG 0.296767 MAX 0.31706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9641.83 LOAD: AVG 0.296767 MAX 0.31706 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9641.83 LOAD: AVG 0.296767 MAX 0.312981 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9641.83 LDB: =============== DONE WITH MIGRATION ================ 9641.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 42052000 131.053 -224.241 -98.077 -224.241 -63.8783 143.132 -98.077 143.132 132.219 GPRESSURE: 42052000 228.56 -164.057 -38.5819 -53.5732 -103.636 84.9098 -25.254 -94.3937 130.904 PRESSAVG: 42052000 61.788 -72.151 -64.6246 -72.151 -4.78732 -93.8617 -64.6246 -93.8617 1.67744 GPRESSAVG: 42052000 60.8933 -72.5098 -63.1222 -69.8026 -6.90757 -92.5933 -64.9963 -95.625 1.20749 TIMING: 42052000 CPU: 9643.55, 0.00858355/step Wall: 9643.55, 0.00858355/step, 18.9506 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42052000 1851.3511 10328.3931 6885.3358 88.7733 -67654.3717 -819.5950 0.0000 0.0000 21885.3462 -27434.7672 309.2729 -49320.1134 -27260.8728 311.5098 66.4645 85.2758 309962.4687 19.5594 18.3977 PRESSURE: 42052500 -830.89 320.634 110.762 320.634 -663.891 -335.318 110.762 -335.318 -399.107 GPRESSURE: 42052500 -659.177 208.618 147.277 296.208 -692.801 -371.953 180.036 -222.226 -469.648 PRESSAVG: 42052500 -35.1644 -44.1511 22.901 -44.1511 -8.40545 -23.7776 22.901 -23.7776 15.3017 GPRESSAVG: 42052500 -32.9118 -46.2795 21.2484 -45.5275 -10.96 -23.1459 22.8387 -23.7064 13.7915 TIMING: 42052500 CPU: 9647.86, 0.00862248/step Wall: 9647.86, 0.00862248/step, 19.0353 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42052500 1872.3041 10261.9793 6824.4611 79.5011 -67649.1900 -738.8039 0.0000 0.0000 21893.3708 -27456.3776 309.3863 -49349.7484 -27278.5525 309.1671 -631.2959 -607.2085 310311.5893 -9.4227 -10.0267 PRESSURE: 42053000 -386.174 -73.6048 -207.346 -73.6048 132.836 69.0716 -207.346 69.0716 -436.4 GPRESSURE: 42053000 -273.662 -107.355 -337.243 11.4498 177.115 52.0083 -172.068 -84.8227 -521.492 PRESSAVG: 42053000 3.22835 -31.7126 -6.73605 -31.7126 21.6243 -3.78752 -6.73605 -3.78752 37.9925 GPRESSAVG: 42053000 3.29661 -34.6179 -8.53322 -29.4734 22.2443 -4.1479 -7.2631 -3.94142 38.2504 TIMING: 42053000 CPU: 9652.17, 0.00861701/step Wall: 9652.17, 0.00861701/step, 19.022 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42053000 1866.6744 10278.9114 6853.6661 78.8005 -67363.3905 -833.4789 0.0000 0.0000 21990.0202 -27128.7968 310.7521 -49118.8170 -26947.4677 311.0846 -229.9124 -206.0127 311012.5965 20.9484 21.2638 LDB: ============= START OF LOAD BALANCING ============== 9655.25 LDB: ============== END OF LOAD BALANCING =============== 9655.25 LDB: =============== DONE WITH MIGRATION ================ 9655.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9655.6 LDB: Largest compute 952 load 0.038330 is 12.9% of average load 0.297813 LDB: Average compute 0.010244 is 3.4% of average load 0.297813 LDB: TIME 9655.6 LOAD: AVG 0.297813 MAX 0.324081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9655.6 LOAD: AVG 0.297813 MAX 0.324081 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9655.61 LOAD: AVG 0.297813 MAX 0.313943 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9655.61 LDB: =============== DONE WITH MIGRATION ================ 9655.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 42053500 -369.828 -32.1515 -151.983 -32.1515 91.5566 -203.174 -151.983 -203.174 -245.235 GPRESSURE: 42053500 -322.085 -111.37 29.5405 11.8707 -66.8655 -294.905 -186.368 -245.525 -77.539 PRESSAVG: 42053500 11.6524 -28.1855 -10.3043 -28.1855 42.8103 57.0384 -10.3043 57.0384 -11.9628 GPRESSAVG: 42053500 13.5149 -27.3961 -9.80227 -31.152 43.6948 58.9498 -11.4978 56.8021 -10.1118 TIMING: 42053500 CPU: 9656.44, 0.00853658/step Wall: 9656.44, 0.00853658/step, 18.8433 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42053500 1888.1666 10351.7839 6845.5751 72.0501 -67561.1985 -790.0556 0.0000 0.0000 22048.8139 -27144.8646 311.5829 -49193.6784 -26962.2388 311.5721 -174.5023 -155.4965 310698.3567 14.1666 15.6993 PRESSURE: 42054000 -278.431 115.266 89.2515 115.266 -133.16 183.889 89.2515 183.889 -90.7209 GPRESSURE: 42054000 -210.229 153.978 14.0541 88.5448 -222.91 104.193 -61.4168 164.091 -53.0296 PRESSAVG: 42054000 12.854 38.5431 28.5165 38.5431 -4.33289 2.23746 28.5165 2.23746 6.59306 GPRESSAVG: 42054000 12.4887 37.8755 28.3333 38.6917 -3.90056 -0.540364 27.5706 2.93972 5.12821 TIMING: 42054000 CPU: 9660.69, 0.00851213/step Wall: 9660.69, 0.00851213/step, 18.7882 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42054000 1833.0456 10310.8237 6778.5773 75.1716 -67627.6117 -594.5807 0.0000 0.0000 21928.5619 -27296.0122 309.8836 -49224.5741 -27127.5268 311.3825 -167.4370 -162.0561 311042.0906 5.0380 4.5721 PRESSURE: 42054500 627.65 -19.0345 -178.534 -19.0345 -621.763 112.597 -178.534 112.597 -778.976 GPRESSURE: 42054500 554.836 -8.17628 -167.165 -155.129 -439.328 206.128 -279.275 36.3243 -789.426 PRESSAVG: 42054500 5.76359 -33.2009 -49.8398 -33.2009 -2.11531 -34.1778 -49.8398 -34.1778 14.1981 GPRESSAVG: 42054500 3.87259 -34.009 -50.4917 -32.1966 -0.869011 -33.2264 -51.1668 -33.9331 16.9043 TIMING: 42054500 CPU: 9664.94, 0.00850267/step Wall: 9664.94, 0.00850267/step, 18.7661 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42054500 1887.6295 10379.7442 6849.8726 75.9534 -67673.2225 -756.0851 0.0000 0.0000 22080.5073 -27155.6006 312.0308 -49236.1079 -26985.4638 310.3664 -257.6964 -224.6393 311445.3673 5.9488 6.6359 LDB: ============= START OF LOAD BALANCING ============== 9668.87 LDB: ============== END OF LOAD BALANCING =============== 9668.87 LDB: =============== DONE WITH MIGRATION ================ 9668.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9669.21 LDB: Largest compute 952 load 0.038892 is 12.9% of average load 0.301682 LDB: Average compute 0.010241 is 3.4% of average load 0.301682 LDB: TIME 9669.22 LOAD: AVG 0.301682 MAX 0.326673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9669.22 LOAD: AVG 0.301682 MAX 0.326673 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9669.22 LOAD: AVG 0.301682 MAX 0.318079 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9669.23 LDB: =============== DONE WITH MIGRATION ================ 9669.23 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42055000 WRITING COORDINATES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42055000 -65.6798 217.883 65.5846 217.883 -2.72516 -68.1322 65.5846 -68.1322 318.317 GPRESSURE: 42055000 78.0904 295.771 40.6055 119.28 -79.4451 -23.9696 199.828 -3.21638 289.051 PRESSAVG: 42055000 -51.4835 -2.98946 12.9124 -2.98946 -44.4831 30.2546 12.9124 30.2546 9.60876 GPRESSAVG: 42055000 -51.5515 -1.54431 11.7523 -2.41199 -45.9654 29.7962 12.7496 33.1156 9.98639 TIMING: 42055000 CPU: 9669.2, 0.00850522/step Wall: 9669.2, 0.00850522/step, 18.7705 hours remaining, 3820.882812 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: 42055000 1870.5948 10350.7800 6806.1442 86.3920 -67763.1092 -630.3881 0.0000 0.0000 22058.5879 -27220.9983 311.7210 -49279.5862 -27040.3386 310.2566 83.3041 95.8989 310394.1259 -28.7860 -29.1768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42055000 PRESSURE: 42055500 224.151 347.152 110.153 347.152 432.637 -388.129 110.153 -388.129 -82.6825 GPRESSURE: 42055500 356.968 368.393 183.21 257.423 435.048 -208.418 188.845 -320.537 -106.655 PRESSAVG: 42055500 -84.2349 -7.41952 -21.6874 -7.41952 -15.0481 12.8285 -21.6874 12.8285 3.56988 GPRESSAVG: 42055500 -83.476 -9.42496 -20.1082 -6.04999 -16.0246 10.8953 -21.0907 14.3715 3.2449 TIMING: 42055500 CPU: 9673.48, 0.00857821/step Wall: 9673.48, 0.00857821/step, 18.9304 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42055500 1874.8183 10415.8384 6846.9074 84.1529 -67991.4912 -403.5224 0.0000 0.0000 21853.7997 -27319.4970 308.8271 -49173.2967 -27148.9108 309.5419 191.3685 228.4536 310830.4316 -31.9044 -32.0852 PRESSURE: 42056000 -679.309 -233.648 209.395 -233.648 -907.524 52.7759 209.395 52.7759 -212.935 GPRESSURE: 42056000 -788.588 -177.787 207.003 -189.091 -661.276 72.2535 267.647 -78.778 -321.606 PRESSAVG: 42056000 -38.4848 0.172295 -4.36518 0.172295 0.611091 14.659 -4.36518 14.659 -21.2258 GPRESSAVG: 42056000 -38.2141 1.69037 -5.18371 -0.616934 1.12864 15.7915 -4.92182 14.1102 -22.2934 TIMING: 42056000 CPU: 9677.75, 0.00853435/step Wall: 9677.75, 0.00853435/step, 18.8325 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42056000 1924.2651 10309.6733 6791.7148 93.8732 -67977.0796 -507.7510 0.0000 0.0000 21941.1682 -27424.1361 310.0617 -49365.3043 -27253.4884 310.4041 -599.9227 -590.4898 312249.9716 -19.6998 -19.7929 LDB: ============= START OF LOAD BALANCING ============== 9682.5 LDB: ============== END OF LOAD BALANCING =============== 9682.5 LDB: =============== DONE WITH MIGRATION ================ 9682.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9682.84 LDB: Largest compute 138 load 0.039211 is 13.2% of average load 0.297616 LDB: Average compute 0.010219 is 3.4% of average load 0.297616 LDB: TIME 9682.84 LOAD: AVG 0.297616 MAX 0.325021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9682.85 LOAD: AVG 0.297616 MAX 0.325021 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9682.85 LOAD: AVG 0.297616 MAX 0.313823 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9682.85 LDB: =============== DONE WITH MIGRATION ================ 9682.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 42056500 -255.336 136.015 112.908 136.015 -195.013 -188.628 112.908 -188.628 -446.718 GPRESSURE: 42056500 -113.567 147.099 47.49 -87.5252 -344.968 -53.1937 13.8246 -203.214 -378.582 PRESSAVG: 42056500 -19.1594 -35.3053 -15.0614 -35.3053 -6.51362 -54.8083 -15.0614 -54.8083 -22.2609 GPRESSAVG: 42056500 -17.4256 -34.1868 -13.343 -36.0545 -6.78176 -57.4021 -15.8326 -55.7477 -22.8265 TIMING: 42056500 CPU: 9681.99, 0.00847328/step Wall: 9681.99, 0.00847328/step, 18.6965 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42056500 1835.0146 10357.9243 6817.6437 80.5077 -67970.5212 -688.5479 0.0000 0.0000 22002.8134 -27565.1653 310.9329 -49567.9788 -27397.1047 309.9960 -299.0226 -279.0391 310542.6188 -15.9780 -15.6780 PRESSURE: 42057000 187.425 89.9309 -267.887 89.9309 570.708 -8.36545 -267.887 -8.36545 164.361 GPRESSURE: 42057000 243.24 177.381 -22.9083 15.1713 478.324 -110.172 -283.036 -173.039 234.689 PRESSAVG: 42057000 20.1367 -30.2 1.49317 -30.2 -36.5961 19.5288 1.49317 19.5288 -3.36873 GPRESSAVG: 42057000 19.7748 -29.4578 1.17493 -29.8993 -35.5614 19.3551 1.08834 17.9454 -1.6093 TIMING: 42057000 CPU: 9686.25, 0.0085163/step Wall: 9686.25, 0.0085163/step, 18.7903 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42057000 1902.7978 10475.4193 6854.6983 92.5283 -67878.8012 -630.7077 0.0000 0.0000 22005.3347 -27178.7304 310.9685 -49184.0651 -27015.2207 309.7574 307.4981 318.7509 309523.5553 -6.6094 -5.7987 PRESSURE: 42057500 -354.839 406.671 -293.118 406.671 712.513 56.916 -293.118 56.916 -44.959 GPRESSURE: 42057500 -244.784 561.033 -216.028 301.223 618.408 52.9434 -135.314 -137.212 -23.4332 PRESSAVG: 42057500 30.1854 -47.3476 -52.5297 -47.3476 11.1585 -85.0693 -52.5297 -85.0693 51.3566 GPRESSAVG: 42057500 29.8837 -48.9085 -52.2052 -48.6816 12.7188 -84.8728 -50.6329 -85.6738 51.422 TIMING: 42057500 CPU: 9690.49, 0.00848285/step Wall: 9690.49, 0.00848285/step, 18.7153 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42057500 1888.0399 10315.8956 6829.1349 91.0526 -67853.8642 -539.7647 0.0000 0.0000 21914.7595 -27354.7464 309.6885 -49269.5058 -27166.1306 311.0737 104.2384 116.7301 310452.4987 30.9002 31.3415 LDB: ============= START OF LOAD BALANCING ============== 9696.15 LDB: ============== END OF LOAD BALANCING =============== 9696.15 LDB: =============== DONE WITH MIGRATION ================ 9696.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9696.5 LDB: Largest compute 754 load 0.037848 is 12.7% of average load 0.298209 LDB: Average compute 0.010223 is 3.4% of average load 0.298209 LDB: TIME 9696.5 LOAD: AVG 0.298209 MAX 0.329561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9696.5 LOAD: AVG 0.298209 MAX 0.329561 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9696.51 LOAD: AVG 0.298209 MAX 0.31446 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9696.51 LDB: =============== DONE WITH MIGRATION ================ 9696.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 42058000 -414.694 -42.3628 319.227 -42.3628 -725.99 -37.7577 319.227 -37.7577 139.654 GPRESSURE: 42058000 -357.135 50.9556 456.789 66.0594 -630.945 -3.15051 177.591 -5.20322 66.4771 PRESSAVG: 42058000 -27.2817 -15.7917 -31.5659 -15.7917 34.3598 -6.60754 -31.5659 -6.60754 -16.2796 GPRESSAVG: 42058000 -26.8215 -15.7034 -30.9049 -15.2293 33.2138 -8.46158 -33.4316 -5.51695 -15.6069 TIMING: 42058000 CPU: 9694.78, 0.00858689/step Wall: 9694.78, 0.00858688/step, 18.9436 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42058000 1850.8410 10308.5831 6794.4652 85.6433 -67580.3633 -764.2146 0.0000 0.0000 22058.4405 -27246.6048 311.7190 -49305.0453 -27069.6935 310.3887 -333.6770 -307.2012 310826.6944 -3.0672 -3.0715 PRESSURE: 42058500 -34.1947 -42.4866 62.0748 -42.4866 -332.619 76.6285 62.0748 76.6285 -154.003 GPRESSURE: 42058500 -3.14711 -118.306 -23.0337 -54.1278 -332.353 41.4717 -9.04247 -32.5263 -157.424 PRESSAVG: 42058500 -21.548 -32.1198 -13.0888 -32.1198 9.21712 6.71592 -13.0888 6.71592 -10.9098 GPRESSAVG: 42058500 -22.794 -30.4073 -14.4689 -30.7951 9.95584 7.44707 -12.2731 6.47699 -10.2208 TIMING: 42058500 CPU: 9699.08, 0.00859654/step Wall: 9699.08, 0.00859654/step, 18.9637 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42058500 1866.2866 10357.9858 6827.6774 86.8131 -67835.5272 -687.3813 0.0000 0.0000 21972.7791 -27411.3665 310.5084 -49384.1456 -27233.6969 309.9607 -173.6057 -164.3080 310903.1539 -7.7469 -7.6863 PRESSURE: 42059000 199.821 -698.26 418.724 -698.26 33.6414 369.537 418.724 369.537 940.759 GPRESSURE: 42059000 155.394 -747.941 271.943 -479.259 216.678 338.953 296.932 305.347 833.803 PRESSAVG: 42059000 -49.9578 -23.4121 33.125 -23.4121 50.3919 5.35326 33.125 5.35326 7.04758 GPRESSAVG: 42059000 -49.6909 -22.02 33.0396 -22.5312 52.3911 4.749 31.8753 5.26119 6.3997 TIMING: 42059000 CPU: 9703.35, 0.00854709/step Wall: 9703.35, 0.00854709/step, 18.8534 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42059000 1882.5304 10370.2477 6879.1675 75.1664 -67751.8875 -802.2111 0.0000 0.0000 21850.0340 -27496.9526 308.7739 -49346.9866 -27325.7817 309.9497 391.4070 401.9585 309319.2530 2.4939 3.0333 PRESSURE: 42059500 -5.81622 -210.575 199.375 -210.575 -94.126 -410.981 199.375 -410.981 236.267 GPRESSURE: 42059500 129.206 -190.04 349.187 -132.32 -128.121 -348.449 325.718 -380.594 246.047 PRESSAVG: 42059500 -29.7656 -26.0964 4.19131 -26.0964 1.49375 13.705 4.19131 13.705 -32.141 GPRESSAVG: 42059500 -27.354 -26.2175 3.36006 -25.9428 0.220948 13.447 4.76402 13.55 -31.504 TIMING: 42059500 CPU: 9707.61, 0.00851947/step Wall: 9707.61, 0.00851947/step, 18.7913 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42059500 1843.9048 10272.7584 6801.1201 74.3988 -67725.6049 -717.5046 0.0000 0.0000 21930.1746 -27520.7527 309.9064 -49450.9274 -27340.1520 308.9807 45.4417 82.3771 310941.3383 -20.1376 -19.5457 LDB: ============= START OF LOAD BALANCING ============== 9709.85 LDB: ============== END OF LOAD BALANCING =============== 9709.85 LDB: =============== DONE WITH MIGRATION ================ 9709.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9710.19 LDB: Largest compute 952 load 0.042348 is 14.3% of average load 0.296493 LDB: Average compute 0.010213 is 3.4% of average load 0.296493 LDB: TIME 9710.19 LOAD: AVG 0.296493 MAX 0.324486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9710.19 LOAD: AVG 0.296493 MAX 0.324486 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9710.19 LOAD: AVG 0.296493 MAX 0.312565 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9710.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9710.2 PRESSURE: 42060000 -218.655 -391.805 -131.86 -391.805 -430.483 282.594 -131.86 282.594 -282.988 GPRESSURE: 42060000 -47.1823 -472.48 -225.759 -403.037 -655.335 320.117 -144.183 168.574 -189.023 PRESSAVG: 42060000 -13.734 8.47642 3.5702 8.47642 -6.17225 39.0226 3.5702 39.0226 17.3442 GPRESSAVG: 42060000 -14.8309 6.47278 1.54527 10.8817 -5.81581 39.3566 1.49811 39.8076 18.678 TIMING: 42060000 CPU: 9711.9, 0.0085676/step Wall: 9711.9, 0.0085676/step, 18.8963 hours remaining, 3820.882812 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: 42060000 1864.4131 10373.9648 6834.3334 81.4307 -67763.3918 -702.0854 0.0000 0.0000 22103.7187 -27207.6165 312.3588 -49311.3352 -27027.0170 309.7965 -310.7084 -297.1801 310963.7607 -0.8540 -0.6562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42060000 WRITING COORDINATES TO DCD FILE AT STEP 42060000 WRITING COORDINATES TO RESTART FILE AT STEP 42060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42060500 165.537 252.525 198.644 252.525 243.599 69.2834 198.644 69.2834 10.0948 GPRESSURE: 42060500 8.3902 49.3667 102.366 153.709 304.291 33.5678 282.433 -57.6863 87.9252 PRESSAVG: 42060500 -22.7332 -52.6626 2.95436 -52.6626 -22.6439 -2.92611 2.95436 -2.92611 -19.5157 GPRESSAVG: 42060500 -23.9142 -53.3796 2.70555 -54.1879 -21.9162 -2.58741 4.38412 -0.101812 -19.8875 TIMING: 42060500 CPU: 9716.18, 0.00856393/step Wall: 9716.18, 0.00856393/step, 18.887 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42060500 1866.8795 10309.5963 6825.0045 81.6932 -67730.6191 -708.1486 0.0000 0.0000 22034.9648 -27320.6293 311.3872 -49355.5941 -27147.9730 310.9675 139.7435 133.5354 310211.6542 -21.6309 -21.9060 PRESSURE: 42061000 402.081 -391.995 -383.563 -391.995 385.758 -142.845 -383.563 -142.845 11.8626 GPRESSURE: 42061000 313.343 -451.483 -373.875 -408.63 562.435 -347.519 -192.538 -77.1081 -51.9854 PRESSAVG: 42061000 -50.6145 -58.3498 27.0114 -58.3498 97.5033 -28.071 27.0114 -28.071 -16.1628 GPRESSAVG: 42061000 -49.7176 -60.0043 26.6581 -58.1162 95.2212 -27.1532 24.4037 -28.2302 -16.4043 TIMING: 42061000 CPU: 9720.47, 0.00858175/step Wall: 9720.47, 0.00858175/step, 18.9251 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42061000 1898.4033 10371.9101 6860.7174 85.3060 -67391.7217 -842.4502 0.0000 0.0000 21985.4393 -27032.3958 310.6873 -49017.8351 -26858.4707 310.7267 266.5673 274.5975 310117.3539 10.2420 9.6998 LDB: ============= START OF LOAD BALANCING ============== 9723.56 LDB: ============== END OF LOAD BALANCING =============== 9723.56 LDB: =============== DONE WITH MIGRATION ================ 9723.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9723.91 LDB: Largest compute 952 load 0.040788 is 13.3% of average load 0.305627 LDB: Average compute 0.010236 is 3.3% of average load 0.305627 LDB: TIME 9723.92 LOAD: AVG 0.305627 MAX 0.337568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9723.92 LOAD: AVG 0.305627 MAX 0.337568 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9723.92 LOAD: AVG 0.305627 MAX 0.322201 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9723.93 LDB: =============== DONE WITH MIGRATION ================ 9723.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 42061500 -87.8758 -419.813 198.173 -419.813 -551.294 -51.9477 198.173 -51.9477 9.76754 GPRESSURE: 42061500 -31.5783 -376.942 129.706 -338.513 -471.26 89.2444 47.9158 -55.8543 -34.0643 PRESSAVG: 42061500 -42.6654 -17.6557 32.0017 -17.6557 26.3975 100.18 32.0017 100.18 -5.09526 GPRESSAVG: 42061500 -41.2492 -15.8221 33.1717 -17.7437 25.5605 101.089 33.7994 100.703 -4.50445 TIMING: 42061500 CPU: 9724.78, 0.00862864/step Wall: 9724.78, 0.00862863/step, 19.0273 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42061500 1872.4987 10361.3246 6842.2842 79.3559 -67583.4922 -712.4208 0.0000 0.0000 22012.6292 -27127.8203 311.0716 -49140.4495 -26954.1824 310.2041 -209.8006 -178.9675 311777.2413 -7.1211 -6.7310 PRESSURE: 42062000 -324.785 191.367 -7.30098 191.367 188.956 175.458 -7.30098 175.458 -274.034 GPRESSURE: 42062000 -369.949 380.54 -255.341 76.8605 279.717 96.3963 123.988 -188.793 -286.864 PRESSAVG: 42062000 -72.5721 12.0888 -66.9033 12.0888 54.4118 62.2692 -66.9033 62.2692 1.76345 GPRESSAVG: 42062000 -73.3348 11.5039 -66.3976 12.475 54.0076 61.5128 -67.9882 60.6727 0.608081 TIMING: 42062000 CPU: 9729.05, 0.00852957/step Wall: 9729.05, 0.00852958/step, 18.8077 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42062000 1825.6005 10338.4405 6861.4119 75.0736 -67759.6037 -578.5970 0.0000 0.0000 21834.9066 -27402.7676 308.5601 -49237.6741 -27235.7626 310.2125 -136.6213 -125.6987 312144.3814 -5.4656 -6.2397 PRESSURE: 42062500 -204.308 -166.3 509.157 -166.3 103.252 16.6333 509.157 16.6333 1085.71 GPRESSURE: 42062500 -26.5575 -188.644 400.701 -202.989 143.792 22.9559 636.593 -208.266 908.681 PRESSAVG: 42062500 -42.688 -30.6988 30.7355 -30.6988 97.7675 -2.03162 30.7355 -2.03162 -7.59697 GPRESSAVG: 42062500 -42.0882 -30.8175 29.2919 -34.3948 95.6594 -0.474677 29.6104 -2.13399 -6.60395 TIMING: 42062500 CPU: 9733.29, 0.00847722/step Wall: 9733.29, 0.00847722/step, 18.6911 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42062500 1822.7460 10369.8621 6915.8178 77.7311 -67948.2713 -571.2306 0.0000 0.0000 21829.5519 -27503.7931 308.4844 -49333.3450 -27323.9760 310.0142 328.2173 341.9721 310076.7476 15.8275 15.6557 LDB: ============= START OF LOAD BALANCING ============== 9737.26 LDB: ============== END OF LOAD BALANCING =============== 9737.26 LDB: =============== DONE WITH MIGRATION ================ 9737.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9737.61 LDB: Largest compute 952 load 0.038372 is 12.7% of average load 0.302282 LDB: Average compute 0.010250 is 3.4% of average load 0.302282 LDB: TIME 9737.62 LOAD: AVG 0.302282 MAX 0.335164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9737.62 LOAD: AVG 0.302282 MAX 0.335164 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9737.62 LOAD: AVG 0.302282 MAX 0.318718 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9737.63 LDB: =============== DONE WITH MIGRATION ================ 9737.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 42063000 -301.781 60.2485 -88.5033 60.2485 353.679 -68.2668 -88.5033 -68.2668 -287.475 GPRESSURE: 42063000 -104.767 -17.4922 7.0375 355.852 313.332 -259.855 -12.0113 -76.4142 -429.827 PRESSAVG: 42063000 -56.9047 -35.6589 -24.4828 -35.6589 89.3052 21.5722 -24.4828 21.5722 7.23767 GPRESSAVG: 42063000 -58.2239 -35.4968 -25.4449 -34.8517 89.4504 21.8068 -23.3645 22.4165 8.35006 TIMING: 42063000 CPU: 9737.59, 0.00861098/step Wall: 9737.59, 0.00861098/step, 18.9848 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42063000 1835.6938 10282.4694 6890.6806 76.7171 -67530.6860 -862.2391 0.0000 0.0000 21946.2534 -27361.1110 310.1336 -49307.3644 -27184.9917 309.5136 -78.5256 -73.7540 310277.3709 13.2127 13.1922 PRESSURE: 42063500 -347.204 -62.2106 -62.3737 -62.2106 -281.146 -331.549 -62.3737 -331.549 -69.9755 GPRESSURE: 42063500 -319.423 -52.8997 64.3409 -178.89 -135.414 -318.247 -47.0539 -404.148 -163.036 PRESSAVG: 42063500 -21.1654 -29.176 85.0168 -29.176 99.6698 -65.1104 85.0168 -65.1104 -2.24448 GPRESSAVG: 42063500 -19.2522 -27.9195 84.2275 -27.3776 99.5754 -67.1985 83.4916 -65.0054 -1.4938 TIMING: 42063500 CPU: 9741.87, 0.00856172/step Wall: 9741.87, 0.00856172/step, 18.875 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42063500 1888.1370 10326.0399 6894.8469 94.5013 -67711.1524 -731.0013 0.0000 0.0000 22080.5022 -27158.1263 312.0307 -49238.6285 -26983.0479 310.1593 -232.7751 -205.9579 309990.4941 25.4200 26.2765 PRESSURE: 42064000 -40.8039 298.488 23.1935 298.488 276.349 14.0126 23.1935 14.0126 -289.979 GPRESSURE: 42064000 68.8058 217.168 -1.37881 -18.7704 247.39 129.809 64.7815 -34.3957 -263.901 PRESSAVG: 42064000 -20.4311 -57.981 -26.4109 -57.981 23.5789 -15.6238 -26.4109 -15.6238 -9.18597 GPRESSAVG: 42064000 -20.8001 -59.7239 -27.3512 -57.0212 25.4751 -14.3303 -26.784 -15.4943 -11.2031 TIMING: 42064000 CPU: 9746.15, 0.00855337/step Wall: 9746.15, 0.00855337/step, 18.8554 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42064000 1833.7674 10244.7022 6875.2476 76.8544 -67672.5583 -719.9469 0.0000 0.0000 22363.9921 -26997.9414 316.0369 -49361.9335 -26824.3138 310.6106 -18.1446 17.4318 312028.5494 -2.0127 -2.1760 LDB: ============= START OF LOAD BALANCING ============== 9750.93 LDB: ============== END OF LOAD BALANCING =============== 9750.93 LDB: =============== DONE WITH MIGRATION ================ 9750.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9751.29 LDB: Largest compute 952 load 0.040038 is 13.1% of average load 0.306691 LDB: Average compute 0.010243 is 3.3% of average load 0.306691 LDB: TIME 9751.29 LOAD: AVG 0.306691 MAX 0.337403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9751.29 LOAD: AVG 0.306691 MAX 0.337403 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9751.3 LOAD: AVG 0.306691 MAX 0.32347 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9751.3 LDB: =============== DONE WITH MIGRATION ================ 9751.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42064500 211.354 -184.023 102.537 -184.023 -320.145 -103.395 102.537 -103.395 150.978 GPRESSURE: 42064500 250.605 -244.004 -52.5594 -136.445 -191.426 85.1873 240.253 -94.3841 111.058 PRESSAVG: 42064500 -69.4648 9.56271 -9.41825 9.56271 92.7947 40.8338 -9.41825 40.8338 -21.9511 GPRESSAVG: 42064500 -70.191 9.68324 -8.12651 8.6857 90.1756 39.5623 -11.8722 40.9552 -21.8925 TIMING: 42064500 CPU: 9750.43, 0.00856172/step Wall: 9750.43, 0.00856172/step, 18.8726 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42064500 1873.5377 10260.9409 6895.5053 80.2165 -67943.4205 -550.4174 0.0000 0.0000 22016.1135 -27367.5241 311.1208 -49383.6376 -27185.5824 310.9797 14.0626 56.7457 309723.2865 0.4596 -0.6360 WRITING COORDINATES TO DCD FILE AT STEP 42065000 WRITING COORDINATES TO RESTART FILE AT STEP 42065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42065000 23.1181 -299.961 -362.249 -299.961 -177.605 -264.687 -362.249 -264.687 326.859 GPRESSURE: 42065000 56.0531 -391.079 -319.842 -239.285 -154.578 -162.547 -578.124 -187.383 333.253 PRESSAVG: 42065000 -32.4805 10.1739 -65.7177 10.1739 -2.40779 18.4402 -65.7177 18.4402 5.40603 GPRESSAVG: 42065000 -33.7633 9.0426 -65.1449 11.2629 -2.99138 17.3581 -66.9839 17.3051 5.98003 TIMING: 42065000 CPU: 9754.73, 0.00858857/step Wall: 9754.73, 0.00858858/step, 18.9307 hours remaining, 3820.882812 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: 42065000 1837.6855 10297.0780 6814.7535 83.4991 -67919.5473 -524.6823 0.0000 0.0000 22063.3328 -27347.8806 311.7881 -49411.2135 -27170.9860 310.5592 57.4575 78.2427 311081.0606 -9.8274 -10.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42065000 PRESSURE: 42065500 433.865 157.003 148.278 157.003 546.459 -108.917 148.278 -108.917 -164.495 GPRESSURE: 42065500 587.612 135.196 202.464 187.863 330.906 27.0506 85.8697 -44.8157 -34.3753 PRESSAVG: 42065500 -17.3294 39.5253 -54.7386 39.5253 13.8061 -19.4065 -54.7386 -19.4065 -3.80412 GPRESSAVG: 42065500 -16.4952 42.5572 -54.9351 39.7296 14.4134 -17.506 -56.0431 -20.6296 -4.88885 TIMING: 42065500 CPU: 9758.96, 0.00847552/step Wall: 9758.96, 0.00847552/step, 18.6803 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42065500 1847.4630 10205.6703 6876.2595 83.4375 -67797.7650 -754.0572 0.0000 0.0000 21931.0542 -27607.9376 309.9188 -49538.9918 -27421.9655 309.0310 271.9429 294.7144 309216.3760 -2.4425 -2.3236 LDB: ============= START OF LOAD BALANCING ============== 9764.62 LDB: ============== END OF LOAD BALANCING =============== 9764.62 LDB: =============== DONE WITH MIGRATION ================ 9764.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9764.97 LDB: Largest compute 952 load 0.041199 is 13.7% of average load 0.299696 LDB: Average compute 0.010245 is 3.4% of average load 0.299696 LDB: TIME 9764.97 LOAD: AVG 0.299696 MAX 0.32575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9764.97 LOAD: AVG 0.299696 MAX 0.32575 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9764.97 LOAD: AVG 0.299696 MAX 0.316102 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9764.98 LDB: =============== DONE WITH MIGRATION ================ 9764.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 42066000 -195.537 -215.918 91.5092 -215.918 585.238 -125.099 91.5092 -125.099 468.828 GPRESSURE: 42066000 -61.6834 -303.943 91.9834 -102.356 429.197 -128.769 -1.03609 -162.31 514.62 PRESSAVG: 42066000 -4.83628 -44.9029 -71.0372 -44.9029 45.6873 33.6394 -71.0372 33.6394 -0.36409 GPRESSAVG: 42066000 -6.66287 -45.3886 -72.5131 -45.4082 44.1696 34.2634 -70.1371 32.1792 0.908644 TIMING: 42066000 CPU: 9763.27, 0.00860628/step Wall: 9763.27, 0.00860628/step, 18.9673 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42066000 1905.7162 10365.1826 6844.8567 87.8108 -67770.4816 -739.9382 0.0000 0.0000 21990.3749 -27316.4786 310.7571 -49306.8536 -27147.5432 309.5234 286.1760 294.0445 309753.3261 13.4956 12.8051 PRESSURE: 42066500 -384.126 441.623 31.4665 441.623 -795.052 -251.108 31.4665 -251.108 29.215 GPRESSURE: 42066500 -412.462 294.63 118.367 503.932 -689.589 -457.087 162.865 -328.995 21.8503 PRESSAVG: 42066500 -25.3554 1.25753 -46.6614 1.25753 9.00288 -5.46901 -46.6614 -5.46901 28.0365 GPRESSAVG: 42066500 -25.4801 5.32667 -45.7046 1.08855 7.78291 -5.98108 -46.1888 -6.46251 28.0336 TIMING: 42066500 CPU: 9767.54, 0.0085541/step Wall: 9767.54, 0.00855411/step, 18.8511 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42066500 1876.8861 10496.7889 6860.3024 91.2601 -67850.6418 -559.2666 0.0000 0.0000 21860.5276 -27224.1434 308.9222 -49084.6710 -27057.0811 310.6166 -383.3209 -360.0668 310606.8676 3.8947 3.4455 PRESSURE: 42067000 133.638 11.6426 -21.722 11.6426 221.228 -118.006 -21.722 -118.006 1.94076 GPRESSURE: 42067000 314.615 -35.5975 64.0991 62.0383 112.68 -157.058 7.8026 -251.821 -56.7508 PRESSAVG: 42067000 0.00374547 -61.1902 16.9939 -61.1902 -17.6713 59.1472 16.9939 59.1472 6.43367 GPRESSAVG: 42067000 -0.0066062 -61.6766 14.9427 -59.8775 -17.6167 58.8691 17.6196 58.5288 6.71869 TIMING: 42067000 CPU: 9771.82, 0.00855624/step Wall: 9771.82, 0.00855624/step, 18.8546 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42067000 1861.2461 10324.6643 6801.0195 73.8427 -67823.7767 -753.0937 0.0000 0.0000 21968.9767 -27547.1212 310.4547 -49516.0979 -27370.1507 310.6222 118.9358 123.5147 309001.0120 -3.7446 -3.6349 PRESSURE: 42067500 -238.366 -187.677 380.89 -187.677 489.429 119.534 380.89 119.534 666.542 GPRESSURE: 42067500 35.1229 -73.5507 464.533 -187.114 360.82 25.959 353.793 -71.6035 555.042 PRESSAVG: 42067500 -55.3985 -52.9389 45.9022 -52.9389 -16.942 -3.7494 45.9022 -3.7494 36.2634 GPRESSAVG: 42067500 -55.7372 -52.4719 46.4813 -53.7305 -16.6279 -4.54408 45.7819 -3.01319 35.3937 TIMING: 42067500 CPU: 9776.15, 0.00864799/step Wall: 9776.15, 0.00864799/step, 19.0556 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42067500 1884.3775 10387.8636 6849.0237 82.4657 -68000.0392 -674.4121 0.0000 0.0000 21800.5153 -27670.2056 308.0741 -49470.7209 -27493.2852 309.8775 305.8683 316.9952 309470.2237 -12.0257 -12.3238 LDB: ============= START OF LOAD BALANCING ============== 9778.38 LDB: ============== END OF LOAD BALANCING =============== 9778.38 LDB: =============== DONE WITH MIGRATION ================ 9778.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9778.73 LDB: Largest compute 952 load 0.038816 is 12.9% of average load 0.299773 LDB: Average compute 0.010266 is 3.4% of average load 0.299773 LDB: TIME 9778.74 LOAD: AVG 0.299773 MAX 0.330456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9778.74 LOAD: AVG 0.299773 MAX 0.330456 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9778.74 LOAD: AVG 0.299773 MAX 0.316024 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9778.75 LDB: =============== DONE WITH MIGRATION ================ 9778.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42068000 100.199 233.816 49.5427 233.816 -91.3329 189.028 49.5427 189.028 -221.398 GPRESSURE: 42068000 111.695 196.769 166.963 193.971 -131.451 361.372 -3.82739 276.478 -140.54 PRESSAVG: 42068000 -56.6365 -36.6703 19.893 -36.6703 -14.6486 31.1644 19.893 31.1644 9.37169 GPRESSAVG: 42068000 -56.4147 -35.3155 21.4051 -34.6756 -14.5468 31.167 21.2897 29.4931 8.6061 TIMING: 42068000 CPU: 9780.45, 0.00861491/step Wall: 9780.45, 0.00861491/step, 18.9815 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42068000 1837.7109 10451.2886 6790.4794 89.2155 -68082.9742 -702.2134 0.0000 0.0000 22076.4256 -27540.0676 311.9731 -49616.4932 -27368.7132 309.4098 -70.8440 -53.4321 308261.7754 -20.6378 -20.7851 PRESSURE: 42068500 -202.807 -20.1072 254.351 -20.1072 56.5699 -12.9685 254.351 -12.9685 20.8495 GPRESSURE: 42068500 -135.176 22.7569 162.415 53.0063 -37.3673 -84.6583 330.032 245.434 98.7793 PRESSAVG: 42068500 -18.1027 -41.6453 -3.36846 -41.6453 27.0656 42.9466 -3.36846 42.9466 27.515 GPRESSAVG: 42068500 -18.7864 -40.8222 -3.62445 -40.0684 27.3508 42.6262 -3.03361 42.1773 26.6855 TIMING: 42068500 CPU: 9784.72, 0.0085395/step Wall: 9784.72, 0.0085395/step, 18.8142 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42068500 1879.7026 10257.9669 6861.5647 83.4970 -68070.0894 -404.7926 0.0000 0.0000 21880.4697 -27511.6811 309.2040 -49392.1508 -27357.5643 309.3648 -41.7957 -24.5879 311793.7857 12.1593 11.7500 PRESSURE: 42069000 -219.728 199.017 305.972 199.017 556 -480.423 305.972 -480.423 247.371 GPRESSURE: 42069000 -306.967 227.501 372.918 108.741 583.128 -393.575 351.583 -427.175 406.39 PRESSAVG: 42069000 -37.8269 51.8313 -14.7693 51.8313 -29.5266 -56.3555 -14.7693 -56.3555 0.545638 GPRESSAVG: 42069000 -35.9735 52.6834 -14.9926 48.4283 -30.7448 -56.7097 -13.6051 -55.5694 0.99677 TIMING: 42069000 CPU: 9788.98, 0.008513/step Wall: 9788.98, 0.008513/step, 18.7546 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42069000 1858.4525 10268.1036 6863.0970 89.0906 -67831.5749 -570.6908 0.0000 0.0000 21957.1352 -27366.3869 310.2874 -49323.5221 -27194.3239 310.5164 194.5475 227.5170 311102.6407 -22.2693 -21.9072 LDB: ============= START OF LOAD BALANCING ============== 9792.06 LDB: ============== END OF LOAD BALANCING =============== 9792.06 LDB: =============== DONE WITH MIGRATION ================ 9792.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9792.41 LDB: Largest compute 952 load 0.041413 is 13.9% of average load 0.297997 LDB: Average compute 0.010234 is 3.4% of average load 0.297997 LDB: TIME 9792.41 LOAD: AVG 0.297997 MAX 0.324771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9792.41 LOAD: AVG 0.297997 MAX 0.324771 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9792.41 LOAD: AVG 0.297997 MAX 0.313671 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9792.42 LDB: =============== DONE WITH MIGRATION ================ 9792.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 42069500 803.689 157.941 -234.207 157.941 109.14 -40.8198 -234.207 -40.8198 754.529 GPRESSURE: 42069500 946.962 160.953 -38.4834 277.84 85.1743 42.0686 -167.11 29.7711 664.945 PRESSAVG: 42069500 -103.279 -37.0826 -27.4673 -37.0826 74.5034 51.5138 -27.4673 51.5138 -10.8646 GPRESSAVG: 42069500 -102.699 -40.1084 -27.0283 -35.2324 73.7446 49.8419 -29.2805 52.7434 -10.1884 TIMING: 42069500 CPU: 9793.28, 0.00860854/step Wall: 9793.28, 0.00860854/step, 18.9639 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42069500 1866.0766 10263.9865 6850.3234 78.1596 -67536.6155 -744.0297 0.0000 0.0000 22109.4538 -27112.6452 312.4399 -49222.0990 -26942.6048 311.4119 555.7861 565.6937 309613.3017 -13.2133 -13.0477 WRITING COORDINATES TO DCD FILE AT STEP 42070000 WRITING COORDINATES TO RESTART FILE AT STEP 42070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42070000 267.437 -28.5005 -78.2086 -28.5005 58.0508 97.2678 -78.2086 97.2678 234.659 GPRESSURE: 42070000 226.487 -21.5343 -119.875 114.093 41.2678 -72.2098 94.4414 73.0267 312.093 PRESSAVG: 42070000 -13.3522 2.59926 30.9013 2.59926 28.2205 23.4234 30.9013 23.4234 -3.42524 GPRESSAVG: 42070000 -12.6486 4.55865 33.2038 4.67529 27.2511 23.9589 30.3143 22.0686 -0.965677 TIMING: 42070000 CPU: 9797.58, 0.0085948/step Wall: 9797.58, 0.0085948/step, 18.9324 hours remaining, 3820.882812 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: 42070000 1858.6965 10351.2002 6840.2371 86.2587 -67406.9842 -733.0542 0.0000 0.0000 22020.1678 -26983.4781 311.1781 -49003.6458 -26809.1713 311.5908 186.7155 193.2826 310824.2657 3.8143 4.5456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42070000 PRESSURE: 42070500 -63.2434 44.4277 -105.059 44.4277 -300.331 17.7047 -105.059 17.7047 178.299 GPRESSURE: 42070500 71.2519 -72.2193 -72.8977 201.013 -409.694 -16.1297 -120.425 4.77828 114.99 PRESSAVG: 42070500 -6.21425 -0.790738 38.6485 -0.790738 -39.9057 18.0493 38.6485 18.0493 3.69032 GPRESSAVG: 42070500 -5.96726 -1.91251 39.987 0.838689 -40.3046 19.8892 41.6124 19.3367 2.45484 TIMING: 42070500 CPU: 9801.88, 0.0086018/step Wall: 9801.88, 0.0086018/step, 18.9467 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42070500 1771.8979 10412.2306 6774.1106 77.3095 -67488.1601 -774.8522 0.0000 0.0000 21943.4564 -27284.0074 310.0941 -49227.4637 -27120.9019 310.5183 -61.7584 -74.4840 309868.9015 -14.1432 -14.6057 LDB: ============= START OF LOAD BALANCING ============== 9805.82 LDB: ============== END OF LOAD BALANCING =============== 9805.82 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9805.82 LDB: ============= START OF LOAD BALANCING ============== 9806.17 LDB: Largest compute 952 load 0.040067 is 13.1% of average load 0.306335 LDB: Average compute 0.010279 is 3.4% of average load 0.306335 LDB: TIME 9806.18 LOAD: AVG 0.306335 MAX 0.330205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9806.18 LOAD: AVG 0.306335 MAX 0.330205 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9806.18 LOAD: AVG 0.306335 MAX 0.32291 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9806.18 LDB: =============== DONE WITH MIGRATION ================ 9806.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 42071000 -248.395 46.2681 -89.8378 46.2681 -536.907 -354.24 -89.8378 -354.24 -35.8863 GPRESSURE: 42071000 -89.7259 180.925 -78.8597 -85.8324 -430.857 -355.404 5.27073 -287.664 -226.147 PRESSAVG: 42071000 37.1895 44.994 73.4936 44.994 -18.0199 -55.7046 73.4936 -55.7046 -9.06201 GPRESSAVG: 42071000 36.5687 45.0019 73.8814 44.5641 -17.8728 -56.8977 72.98 -55.6259 -7.87548 TIMING: 42071000 CPU: 9806.14, 0.00852325/step Wall: 9806.14, 0.00852325/step, 18.7724 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42071000 1854.2998 10348.3850 6853.0452 90.8609 -67664.7271 -644.0515 0.0000 0.0000 21910.2634 -27251.9244 309.6250 -49162.1878 -27084.6135 310.8606 -273.7295 -248.9100 312135.6770 3.3692 3.6068 PRESSURE: 42071500 284.382 -183.304 -16.4545 -183.304 148.816 232.781 -16.4545 232.781 149.65 GPRESSURE: 42071500 305.979 -238.34 -47.5136 -248.896 93.7816 52.1087 -7.99319 9.10403 222.523 PRESSAVG: 42071500 -13.3958 -56.6527 4.23209 -56.6527 46.7282 -10.5636 4.23209 -10.5636 10.2457 GPRESSAVG: 42071500 -12.5714 -56.8579 2.51284 -57.3467 48.0296 -9.28 2.94203 -11.8944 11.0941 TIMING: 42071500 CPU: 9810.4, 0.00851196/step Wall: 9810.4, 0.00851196/step, 18.7464 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42071500 1867.4825 10228.7418 6839.9391 78.6445 -67485.4462 -680.1362 0.0000 0.0000 22026.4405 -27124.3340 311.2668 -49150.7744 -26960.8733 310.4380 194.2829 207.4277 310884.8406 14.5260 15.5174 PRESSURE: 42072000 -28.9491 -167.467 121.809 -167.467 -286.002 -18.6561 121.809 -18.6561 169.514 GPRESSURE: 42072000 90.9441 -95.6175 57.9356 -59.1845 -327.788 37.7259 194.681 -34.1085 152.006 PRESSAVG: 42072000 -23.1026 -2.48891 -7.26955 -2.48891 -3.75479 -7.98519 -7.26955 -7.98519 -0.664258 GPRESSAVG: 42072000 -22.5348 -2.86353 -6.45991 -4.49983 -2.80894 -7.59183 -8.34236 -5.73049 -2.53921 TIMING: 42072000 CPU: 9814.67, 0.00853682/step Wall: 9814.67, 0.00853682/step, 18.8 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42072000 1887.4684 10363.2208 6820.2761 85.2273 -67649.9757 -607.9948 0.0000 0.0000 21867.4172 -27234.3608 309.0195 -49101.7780 -27066.3303 311.0545 -48.4792 -28.2793 311460.3606 -9.1739 -9.2943 LDB: ============= START OF LOAD BALANCING ============== 9819.46 LDB: ============== END OF LOAD BALANCING =============== 9819.46 LDB: =============== DONE WITH MIGRATION ================ 9819.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9819.81 LDB: Largest compute 1910 load 0.040278 is 13.4% of average load 0.301239 LDB: Average compute 0.010231 is 3.4% of average load 0.301239 LDB: TIME 9819.81 LOAD: AVG 0.301239 MAX 0.32632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9819.81 LOAD: AVG 0.301239 MAX 0.32632 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9819.82 LOAD: AVG 0.301239 MAX 0.317692 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9819.82 LDB: =============== DONE WITH MIGRATION ================ 9819.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42072500 263.014 -544.691 -166.951 -544.691 274.549 41.24 -166.951 41.24 -207.426 GPRESSURE: 42072500 306.871 -491.718 -263.057 -651.163 331.148 15.3031 -119.815 -10.9147 -246.216 PRESSAVG: 42072500 -6.37069 -36.5924 -3.32489 -36.5924 38.8489 15.1251 -3.32489 15.1251 -19.2241 GPRESSAVG: 42072500 -7.06277 -38.1287 -3.35493 -34.977 38.6064 14.2283 -2.80641 16.3041 -18.8979 TIMING: 42072500 CPU: 9818.96, 0.0085804/step Wall: 9818.96, 0.0085804/step, 18.8948 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42072500 1864.8512 10352.3848 6860.3059 90.8587 -67510.1399 -801.8004 0.0000 0.0000 21873.5126 -27270.0270 309.1057 -49143.5396 -27101.1919 311.7798 110.0455 130.6013 309974.6580 4.4180 4.2152 PRESSURE: 42073000 144.211 76.5431 -21.6449 76.5431 88.0794 -199.117 -21.6449 -199.117 257.499 GPRESSURE: 42073000 199.914 122.367 19.2026 50.1362 229.293 -361.822 9.74241 -146.853 133.851 PRESSAVG: 42073000 -5.79116 -28.7844 -48.3997 -28.7844 18.4171 -24.1251 -48.3997 -24.1251 -15.1975 GPRESSAVG: 42073000 -5.89788 -27.2333 -50.442 -30.2324 19.7385 -25.4692 -47.1097 -21.7393 -14.0084 TIMING: 42073000 CPU: 9823.28, 0.00864795/step Wall: 9823.28, 0.00864795/step, 19.0423 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42073000 1908.1040 10326.2469 6846.2030 83.8102 -67658.3403 -698.4099 0.0000 0.0000 22123.8942 -27068.4919 312.6439 -49192.3861 -26897.1300 311.3944 163.2634 187.6860 309494.6476 -0.8572 -0.0559 PRESSURE: 42073500 -383.796 -226.062 -45.5445 -226.062 -90.2095 55.7514 -45.5445 55.7514 -936.13 GPRESSURE: 42073500 -456.147 -177.435 61.3029 -173.118 -39.7327 34.6421 106.912 89.9834 -801.656 PRESSAVG: 42073500 -21.5948 -8.48886 -23.3154 -8.48886 41.415 -31.0349 -23.3154 -31.0349 -2.45081 GPRESSAVG: 42073500 -20.4476 -9.43567 -23.195 -6.92949 40.7029 -30.6815 -22.5463 -34.2818 -2.06247 TIMING: 42073500 CPU: 9827.59, 0.00862383/step Wall: 9827.59, 0.00862383/step, 18.988 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42073500 1917.0943 10293.2012 6867.4823 71.5405 -67503.5370 -780.4259 0.0000 0.0000 22012.6018 -27122.0428 311.0712 -49134.6446 -26956.1159 311.9315 -470.0449 -432.5118 311349.2794 5.7898 6.0643 LDB: ============= START OF LOAD BALANCING ============== 9833.24 LDB: ============== END OF LOAD BALANCING =============== 9833.24 LDB: =============== DONE WITH MIGRATION ================ 9833.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9833.59 LDB: Largest compute 952 load 0.038019 is 12.8% of average load 0.297606 LDB: Average compute 0.010233 is 3.4% of average load 0.297606 LDB: TIME 9833.59 LOAD: AVG 0.297606 MAX 0.325329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.88 MB LDB: TIME 9833.6 LOAD: AVG 0.297606 MAX 0.325329 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: TIME 9833.6 LOAD: AVG 0.297606 MAX 0.313889 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3820.88 MB LDB: ============== END OF LOAD BALANCING =============== 9833.6 LDB: =============== DONE WITH MIGRATION ================ 9833.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42074000 35.5906 186.47 78.733 186.47 406.134 -171.845 78.733 -171.845 -11.6971 GPRESSURE: 42074000 138.221 337.945 112.127 290.466 499.624 -146.65 66.6552 -158.112 -115.234 PRESSAVG: 42074000 -59.6842 0.843045 -10.5042 0.843045 54.1315 50.5022 -10.5042 50.5022 33.0979 GPRESSAVG: 42074000 -59.6965 1.81557 -11.4599 -0.53084 54.6064 50.3658 -9.34193 52.2263 35.7428 TIMING: 42074000 CPU: 9831.88, 0.00856411/step Wall: 9831.88, 0.00856411/step, 18.8553 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42074000 1931.9767 10360.8382 6826.2270 94.4727 -67659.6605 -752.9263 0.0000 0.0000 21852.3346 -27346.7376 308.8064 -49199.0722 -27176.1529 310.9645 143.3424 174.2037 310076.5699 9.1817 10.2176 PRESSURE: 42074500 -158.023 94.456 16.8669 94.456 -367.371 198.476 16.8669 198.476 237.647 GPRESSURE: 42074500 -247.236 139.26 -143.617 202.726 -270.684 91.4878 148.172 316.101 278.915 PRESSAVG: 42074500 -9.23243 -44.8472 -75.1836 -44.8472 5.19313 6.16947 -75.1836 6.16947 -4.66937 GPRESSAVG: 42074500 -10.8279 -45.0685 -75.8601 -43.3467 3.90994 6.73897 -76.2475 6.66801 -2.6702 TIMING: 42074500 CPU: 9836.15, 0.00855219/step Wall: 9836.15, 0.00855219/step, 18.8279 hours remaining, 3820.882812 MB of memory in use. ENERGY: 42074500 1859.4879 10421.0467 6862.0208 80.5121 -67743.9491 -689.9395 0.0000 0.0000 21898.4221 -27312.3990 309.4577 -49210.8211 -27129.3568 309.7721 -95.9159 -79.6686 310590.5744 -2.9029 -3.1961 WRITING COORDINATES TO DCD FILE AT STEP 42075000 WRITING COORDINATES TO RESTART FILE AT STEP 42075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42075000 300.761 -226.754 -56.7292 -226.754 -34.3081 -6.44754 -56.7292 -6.44754 448.624 GPRESSURE: 42075000 192.878 -358.016 -147.764 -149.308 31.8446 -133.179 -204.722 -198.973 613.03 PRESSAVG: 42075000 16.4876 -17.8754 64.0048 -17.8754 26.8531 21.4068 64.0048 21.4068 11.4218 GPRESSAVG: 42075000 18.1177 -17.8798 65.6958 -17.2576 25.8665 20.7147 61.9433 18.97 11.4794 TIMING: 42075000 CPU: 9840.44, 0.00856961/step Wall: 9840.44, 0.00856962/step, 18.8651 hours remaining, 3826.882812 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: 42075000 1835.0524 10304.1616 6845.7288 77.5600 -67846.0295 -472.6862 0.0000 0.0000 22047.5897 -27208.6233 311.5656 -49256.2130 -27034.4995 310.0575 238.3590 279.2508 310747.9750 18.2542 18.4879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42075000 PRESSURE: 42075500 -246.197 -17.6999 -440.226 -17.6999 -217.553 -60.5857 -440.226 -60.5857 158.469 GPRESSURE: 42075500 -401.433 -85.5006 -232.871 -36.496 -85.9064 -47.581 -524.096 -131.54 185.49 PRESSAVG: 42075500 -27.7532 24.0597 -11.3241 24.0597 6.12184 16.1194 -11.3241 16.1194 14.0761 GPRESSAVG: 42075500 -26.554 24.8881 -11.0426 23.2476 4.29107 16.3821 -11.3673 15.6048 14.9451 TIMING: 42075500 CPU: 9844.73, 0.0085784/step Wall: 9844.73, 0.0085784/step, 18.8832 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42075500 1876.4876 10199.3255 6885.4494 76.4237 -67791.5111 -652.4603 0.0000 0.0000 21934.7935 -27471.4916 309.9716 -49406.2851 -27303.1280 309.4929 -101.7601 -100.6164 310246.2046 -2.5184 -2.4393 LDB: ============= START OF LOAD BALANCING ============== 9846.96 LDB: ============== END OF LOAD BALANCING =============== 9846.96 LDB: =============== DONE WITH MIGRATION ================ 9846.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9847.3 LDB: Largest compute 952 load 0.040996 is 13.8% of average load 0.297246 LDB: Average compute 0.010233 is 3.4% of average load 0.297246 LDB: TIME 9847.3 LOAD: AVG 0.297246 MAX 0.322722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9847.3 LOAD: AVG 0.297246 MAX 0.322722 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9847.31 LOAD: AVG 0.297246 MAX 0.313502 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9847.31 LDB: =============== DONE WITH MIGRATION ================ 9847.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 42076000 -37.4697 106.88 -60.872 106.88 396.267 31.1228 -60.872 31.1228 190.702 GPRESSURE: 42076000 90.4019 93.433 -22.898 423.696 229.154 55.3236 -78.5813 79.8293 301.227 PRESSAVG: 42076000 46.7873 7.17897 -89.0058 7.17897 -2.87391 -45.4329 -89.0058 -45.4329 -24.1221 GPRESSAVG: 42076000 46.0703 5.72318 -89.8217 8.15512 -5.93088 -43.1334 -90.3155 -42.4979 -23.9246 TIMING: 42076000 CPU: 9849.03, 0.00860977/step Wall: 9849.03, 0.00860977/step, 18.9511 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42076000 1873.9503 10386.9796 6804.3761 80.3876 -68165.4929 -483.1536 0.0000 0.0000 21977.1704 -27525.7825 310.5705 -49502.9529 -27353.6814 310.3493 183.1663 206.9276 310412.0756 6.5971 5.4049 PRESSURE: 42076500 -167.587 53.6993 273.731 53.6993 272.662 -222.527 273.731 -222.527 356.576 GPRESSURE: 42076500 -8.58639 83.2271 338.094 -12.575 61.9776 -191.27 508.916 32.5049 465.534 PRESSAVG: 42076500 -13.0324 -1.03162 -31.2937 -1.03162 20.9609 -13.2595 -31.2937 -13.2595 -3.75748 GPRESSAVG: 42076500 -11.5097 -1.56934 -31.4006 -2.14026 18.1622 -13.2273 -30.2365 -12.7124 -2.36521 TIMING: 42076500 CPU: 9853.33, 0.0085954/step Wall: 9853.33, 0.0085954/step, 18.9182 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42076500 1907.4287 10317.0456 6825.9391 80.7535 -67845.3912 -485.1886 0.0000 0.0000 21753.9088 -27445.5040 307.4155 -49199.4128 -27280.9949 309.5948 153.8840 172.9751 310470.4711 1.3903 1.4291 PRESSURE: 42077000 685.917 26.8888 -115.927 26.8888 -197.479 -331.214 -115.927 -331.214 -159.386 GPRESSURE: 42077000 526.029 88.1328 27.1717 -104.054 -42.3537 -343.917 -183.454 -232.561 -33.6124 PRESSAVG: 42077000 -2.53159 -49.3865 -48.7536 -49.3865 17.4089 17.5154 -48.7536 17.5154 22.4542 GPRESSAVG: 42077000 -0.700401 -50.9235 -48.4342 -50.7776 18.7684 17.4236 -50.7549 19.1791 20.474 TIMING: 42077000 CPU: 9857.65, 0.00863944/step Wall: 9857.65, 0.00863944/step, 19.014 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42077000 1840.3734 10484.5427 6806.9475 65.0420 -67713.6028 -682.8133 0.0000 0.0000 22045.5553 -27153.9553 311.5369 -49199.5106 -26974.6786 310.3112 109.6842 150.0209 310035.6570 12.4439 12.8473 LDB: ============= START OF LOAD BALANCING ============== 9860.76 LDB: ============== END OF LOAD BALANCING =============== 9860.76 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9860.76 LDB: ============= START OF LOAD BALANCING ============== 9861.11 LDB: Largest compute 144 load 0.040782 is 13.7% of average load 0.298415 LDB: Average compute 0.010246 is 3.4% of average load 0.298415 LDB: TIME 9861.11 LOAD: AVG 0.298415 MAX 0.331807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9861.11 LOAD: AVG 0.298415 MAX 0.331807 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9861.12 LOAD: AVG 0.298415 MAX 0.314665 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9861.12 LDB: =============== DONE WITH MIGRATION ================ 9861.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 42077500 313.235 -503.051 361.546 -503.051 148.004 -156.964 361.546 -156.964 854.456 GPRESSURE: 42077500 261.863 -265.094 395.2 -622.556 309.605 -86.6216 202.204 -283.351 856.084 PRESSAVG: 42077500 85.2468 14.3272 -7.07524 14.3272 -19.058 74.4058 -7.07524 74.4058 27.0809 GPRESSAVG: 42077500 84.2973 14.083 -6.1388 16.9758 -18.0873 74.5111 -6.23482 74.2004 28.7395 TIMING: 42077500 CPU: 9861.95, 0.00861271/step Wall: 9861.95, 0.00861271/step, 18.9539 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42077500 1775.3673 10346.3111 6822.4777 84.3374 -67600.1854 -674.7071 0.0000 0.0000 22066.8941 -27179.5048 311.8384 -49246.3989 -27011.4101 311.3836 438.5650 475.8508 309599.3221 31.0899 31.6498 PRESSURE: 42078000 -119.382 67.9274 25.2577 67.9274 -457.448 272.269 25.2577 272.269 -64.7358 GPRESSURE: 42078000 31.5651 76.5286 11.0344 117.023 -486.441 126.602 22.1901 109.411 -173.612 PRESSAVG: 42078000 -63.2839 -12.493 1.4865 -12.493 4.19582 49.0208 1.4865 49.0208 36.0877 GPRESSAVG: 42078000 -63.3387 -12.6259 0.526382 -14.2264 2.79831 49.6666 1.40956 49.2819 37.5175 TIMING: 42078000 CPU: 9866.23, 0.00854608/step Wall: 9866.23, 0.00854608/step, 18.8061 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42078000 1885.0386 10285.7520 6796.7594 64.7136 -67660.0978 -755.7922 0.0000 0.0000 22046.9563 -27336.6702 311.5567 -49383.6264 -27163.9359 310.2690 -213.8552 -209.4961 310349.3962 -7.6668 -7.6743 PRESSURE: 42078500 405.903 -214.825 -22.5198 -214.825 -93.9208 390.975 -22.5198 390.975 -580.841 GPRESSURE: 42078500 405.404 -357.277 -155.436 -94.4122 -53.474 456.966 -118.775 396.864 -474.778 PRESSAVG: 42078500 2.56744 -25.6886 15.132 -25.6886 -17.6785 -2.00324 15.132 -2.00324 25.7045 GPRESSAVG: 42078500 1.27842 -28.4381 13.4892 -25.6102 -17.3679 -0.456846 15.3653 -2.43673 28.4201 TIMING: 42078500 CPU: 9870.51, 0.00857151/step Wall: 9870.51, 0.00857151/step, 18.8609 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42078500 1890.3236 10256.9349 6780.2576 88.4161 -67808.2293 -621.4664 0.0000 0.0000 21766.6761 -27647.0874 307.5959 -49413.7636 -27470.3597 309.4200 -89.6196 -40.9494 310525.4232 3.5312 4.1102 LDB: ============= START OF LOAD BALANCING ============== 9874.46 LDB: ============== END OF LOAD BALANCING =============== 9874.46 LDB: =============== DONE WITH MIGRATION ================ 9874.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9874.8 LDB: Largest compute 952 load 0.037909 is 12.8% of average load 0.297078 LDB: Average compute 0.010208 is 3.4% of average load 0.297078 LDB: TIME 9874.8 LOAD: AVG 0.297078 MAX 0.321772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9874.81 LOAD: AVG 0.297078 MAX 0.321772 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9874.81 LOAD: AVG 0.297078 MAX 0.313067 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9874.81 LDB: =============== DONE WITH MIGRATION ================ 9874.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42079000 -442.684 -302.521 334.572 -302.521 67.1734 148.424 334.572 148.424 -640.922 GPRESSURE: 42079000 -339.33 -181.052 262.002 -316.248 -7.90701 199.303 275.829 293.362 -585.699 PRESSAVG: 42079000 -51.9169 25.1308 -3.50892 25.1308 59.848 -11.1751 -3.50892 -11.1751 20.2267 GPRESSAVG: 42079000 -53.2618 25.0484 -2.20576 27.6158 60.7754 -13.096 -2.70428 -12.6188 20.3699 TIMING: 42079000 CPU: 9874.79, 0.008563/step Wall: 9874.79, 0.008563/step, 18.841 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42079000 1844.2241 10219.4212 6839.1479 87.1568 -67938.1896 -698.1845 0.0000 0.0000 22084.0312 -27562.3930 312.0806 -49646.4242 -27383.1367 308.7542 -338.8110 -310.9785 310056.8702 9.3859 9.2945 PRESSURE: 42079500 -303.63 51.2441 313.173 51.2441 544.438 -178.065 313.173 -178.065 -493.05 GPRESSURE: 42079500 -257.879 -57.8513 430.997 -22.626 317.312 -255.299 179.435 -16.6585 -283.27 PRESSAVG: 42079500 24.6319 -21.5526 40.8954 -21.5526 35.9393 39.5003 40.8954 39.5003 -22.4261 GPRESSAVG: 42079500 23.5165 -23.6801 39.4902 -22.16 34.9041 39.8161 42.0573 36.2901 -21.9224 TIMING: 42079500 CPU: 9879.06, 0.00852671/step Wall: 9879.06, 0.00852671/step, 18.7599 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42079500 1869.9904 10420.0640 6808.2509 85.6829 -67628.6814 -875.2167 0.0000 0.0000 21922.9316 -27396.9783 309.8040 -49319.9099 -27230.7225 308.9403 -84.0805 -74.6123 310330.1361 12.7150 12.1661 WRITING COORDINATES TO DCD FILE AT STEP 42080000 WRITING COORDINATES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42080000 -242.932 81.6894 25.1693 81.6894 -161.012 -148.456 25.1693 -148.456 646.228 GPRESSURE: 42080000 -240.106 155.349 70.5464 123.172 -62.485 -70.5845 120.709 -262.691 647.633 PRESSAVG: 42080000 -60.867 -47.9888 6.77873 -47.9888 76.4266 51.4152 6.77873 51.4152 9.85687 GPRESSAVG: 42080000 -60.6039 -46.3215 8.23539 -47.8615 76.7116 50.3152 5.43172 53.4859 10.3156 TIMING: 42080000 CPU: 9883.34, 0.00856418/step Wall: 9883.34, 0.00856418/step, 18.8412 hours remaining, 3826.882812 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: 42080000 1851.3185 10315.1716 6790.7667 82.6525 -67543.2467 -749.0157 0.0000 0.0000 21923.7607 -27328.5924 309.8157 -49252.3531 -27152.5808 310.7632 80.7615 115.0140 310213.1719 8.4722 8.8078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42080000 LDB: ============= START OF LOAD BALANCING ============== 9888.15 LDB: ============== END OF LOAD BALANCING =============== 9888.15 LDB: =============== DONE WITH MIGRATION ================ 9888.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9888.5 LDB: Largest compute 952 load 0.038792 is 12.7% of average load 0.305668 LDB: Average compute 0.010258 is 3.4% of average load 0.305668 LDB: TIME 9888.5 LOAD: AVG 0.305668 MAX 0.329985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9888.51 LOAD: AVG 0.305668 MAX 0.329985 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9888.51 LOAD: AVG 0.305668 MAX 0.322242 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9888.51 LDB: =============== DONE WITH MIGRATION ================ 9888.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42080500 384.732 -126.569 -315.208 -126.569 716.525 83.2063 -315.208 83.2063 426.379 GPRESSURE: 42080500 435.141 -115.623 -224.905 48.6234 614.364 -24.433 -91.5139 85.8577 462.458 PRESSAVG: 42080500 -8.56651 -32.324 -22.4535 -32.324 37.7339 -12.1118 -22.4535 -12.1118 28.8859 GPRESSAVG: 42080500 -8.8687 -35.4376 -23.4174 -33.1767 34.3528 -12.8836 -22.944 -13.677 30.797 TIMING: 42080500 CPU: 9887.65, 0.00861553/step Wall: 9887.65, 0.00861553/step, 18.953 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42080500 1890.1666 10454.6361 6830.1028 80.0968 -68035.9630 -472.6277 0.0000 0.0000 22188.5920 -27064.9964 313.5582 -49253.5884 -26898.9646 311.9068 509.2119 503.9876 309811.8495 19.3511 18.7603 PRESSURE: 42081000 -175.401 226.464 101.177 226.464 -191.401 -108.892 101.177 -108.892 134.648 GPRESSURE: 42081000 -142.113 204.868 9.26062 139.743 -153.162 89.5492 139.365 -62.4564 105.514 PRESSAVG: 42081000 -0.230693 -14.6365 -57.3196 -14.6365 16.812 36.9255 -57.3196 36.9255 48.046 GPRESSAVG: 42081000 -1.12362 -13.5626 -58.1261 -13.7363 17.9898 36.9635 -57.0525 36.6113 46.6164 TIMING: 42081000 CPU: 9891.94, 0.00858591/step Wall: 9891.94, 0.00858591/step, 18.8866 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42081000 1850.3521 10312.5078 6803.8531 84.3924 -67491.9480 -840.2740 0.0000 0.0000 22188.9123 -27092.2042 313.5627 -49281.1165 -26910.3000 311.6096 -77.3847 -63.2539 311104.1121 21.5424 21.1609 PRESSURE: 42081500 -224.961 176.866 61.1154 176.866 -548.482 96.7553 61.1154 96.7553 -834.886 GPRESSURE: 42081500 -334.246 183.169 47.7742 11.7355 -553.225 84.2854 51.5978 115.781 -686.084 PRESSAVG: 42081500 38.6754 16.623 -32.5434 16.623 -22.9215 30.9459 -32.5434 30.9459 4.28213 GPRESSAVG: 42081500 39.0309 17.0189 -34.8147 16.9541 -23.3857 32.2339 -31.1033 29.2983 4.23602 TIMING: 42081500 CPU: 9896.23, 0.00857158/step Wall: 9896.23, 0.00857158/step, 18.8539 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42081500 1919.8744 10351.6862 6796.1844 78.6706 -67545.4570 -810.4956 0.0000 0.0000 21848.4320 -27361.1049 308.7512 -49209.5369 -27189.9989 310.2381 -536.1096 -524.5181 312000.3464 6.6787 6.6271 LDB: ============= START OF LOAD BALANCING ============== 9901.88 LDB: ============== END OF LOAD BALANCING =============== 9901.88 LDB: =============== DONE WITH MIGRATION ================ 9901.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9902.22 LDB: Largest compute 952 load 0.040483 is 13.7% of average load 0.296499 LDB: Average compute 0.010176 is 3.4% of average load 0.296499 LDB: TIME 9902.22 LOAD: AVG 0.296499 MAX 0.323082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9902.22 LOAD: AVG 0.296499 MAX 0.323082 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9902.23 LOAD: AVG 0.296499 MAX 0.312682 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9902.23 LDB: =============== DONE WITH MIGRATION ================ 9902.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 42082000 -618.316 11.4326 47.3706 11.4326 -1073.79 655.907 47.3706 655.907 391.637 GPRESSURE: 42082000 -555.85 14.7243 50.2206 105.209 -995.224 698.39 223.645 686.069 333.404 PRESSAVG: 42082000 -13.9795 -0.0108803 -10.0402 -0.0108803 3.88112 103.293 -10.0402 103.293 34.3456 GPRESSAVG: 42082000 -12.6323 -0.0593671 -10.5717 -0.215992 2.25949 102.85 -11.0861 105.163 32.9321 TIMING: 42082000 CPU: 9900.5, 0.00854716/step Wall: 9900.5, 0.00854716/step, 18.799 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42082000 1856.4581 10335.3611 6876.4782 79.3994 -67615.6660 -571.4723 0.0000 0.0000 21840.8662 -27198.5752 308.6443 -49039.4414 -27024.2527 310.2029 -433.4901 -405.8899 311886.4220 8.0824 7.5197 PRESSURE: 42082500 -518.802 -448.749 -341.214 -448.749 -544.077 194.628 -341.214 194.628 -773.968 GPRESSURE: 42082500 -620.735 -521.496 -273.199 -323.4 -421.697 -9.4907 -100.02 55.6532 -704.933 PRESSAVG: 42082500 44.9565 -36.537 -12.9176 -36.537 -9.90879 115.593 -12.9176 115.593 44.2636 GPRESSAVG: 42082500 44.8216 -35.7358 -12.3518 -37.1108 -7.62985 115.02 -12.1248 114.661 44.2833 TIMING: 42082500 CPU: 9904.76, 0.0085101/step Wall: 9904.76, 0.0085101/step, 18.7163 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42082500 1948.8603 10282.7916 6822.9254 91.9432 -67535.1545 -807.2137 0.0000 0.0000 21942.5000 -27253.3476 310.0805 -49195.8476 -27096.4844 309.8352 -612.2822 -582.4551 311701.3198 26.4371 27.1583 PRESSURE: 42083000 107.809 -68.7707 -48.2851 -68.7707 124.173 197.258 -48.2851 197.258 -828.102 GPRESSURE: 42083000 -108.968 -23.353 -278.116 -53.1367 153.687 155.52 -181.162 317.237 -613.543 PRESSAVG: 42083000 20.1738 -41.457 -78.6429 -41.457 -66.6678 73.0783 -78.6429 73.0783 25.8985 GPRESSAVG: 42083000 21.2951 -41.9593 -80.2453 -43.7469 -65.6473 72.8913 -81.1811 71.1537 26.722 TIMING: 42083000 CPU: 9908.99, 0.00847292/step Wall: 9908.99, 0.00847292/step, 18.6334 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42083000 1874.7911 10308.4542 6843.7472 90.9161 -67570.3707 -708.3167 0.0000 0.0000 21901.5262 -27259.2525 309.5015 -49160.7787 -27080.3480 310.3824 -198.7065 -189.6077 310972.2766 -6.8652 -5.8767 PRESSURE: 42083500 -55.9258 26.2703 -23.2491 26.2703 737.798 488.042 -23.2491 488.042 113.553 GPRESSURE: 42083500 5.67871 109.98 -70.0207 -301.996 771.347 342.536 60.9411 269.014 141.826 PRESSAVG: 42083500 68.8089 -52.6816 -42.8462 -52.6816 -68.1973 -20.4617 -42.8462 -20.4617 -34.0367 GPRESSAVG: 42083500 68.7739 -52.8754 -43.0028 -51.5157 -68.582 -20.524 -42.1312 -20.4562 -33.3445 TIMING: 42083500 CPU: 9913.29, 0.0085939/step Wall: 9913.29, 0.0085939/step, 18.8982 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42083500 1863.8390 10409.7326 6825.3071 85.1742 -67826.8542 -616.4054 0.0000 0.0000 22029.8783 -27229.3285 311.3153 -49259.2068 -27069.7600 310.4570 265.1417 306.2841 311823.9922 -11.1417 -11.0509 LDB: ============= START OF LOAD BALANCING ============== 9915.52 LDB: ============== END OF LOAD BALANCING =============== 9915.52 LDB: =============== DONE WITH MIGRATION ================ 9915.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9915.86 LDB: Largest compute 952 load 0.041964 is 14.1% of average load 0.296961 LDB: Average compute 0.010198 is 3.4% of average load 0.296961 LDB: TIME 9915.86 LOAD: AVG 0.296961 MAX 0.322587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9915.86 LOAD: AVG 0.296961 MAX 0.322587 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9915.87 LOAD: AVG 0.296961 MAX 0.313065 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9915.87 LDB: =============== DONE WITH MIGRATION ================ 9915.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 42084000 13.4625 -202.305 -120.788 -202.305 -674.312 1.82268 -120.788 1.82268 54.9674 GPRESSURE: 42084000 81.9336 -190.081 -110.513 -316.729 -611.877 38.1556 -81.084 -70.4021 -5.24162 PRESSAVG: 42084000 0.681981 -77.8806 -95.9055 -77.8806 -63.4563 47.8392 -95.9055 47.8392 2.04033 GPRESSAVG: 42084000 1.00477 -79.175 -94.6703 -80.253 -62.1235 47.9798 -97.3432 46.9449 2.07041 TIMING: 42084000 CPU: 9917.58, 0.00857258/step Wall: 9917.58, 0.00857258/step, 18.8502 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42084000 1858.8720 10237.1655 6821.3224 74.9286 -67865.7266 -500.6659 0.0000 0.0000 22030.1293 -27343.9749 311.3189 -49374.1042 -27173.1001 310.3590 -201.9608 -178.3949 311678.2741 -20.2447 -19.6828 PRESSURE: 42084500 -436.974 -253.45 -108.205 -253.45 99.1324 -197.885 -108.205 -197.885 -257.325 GPRESSURE: 42084500 -462.931 -184.421 -2.73108 -198.048 184.814 -148.08 17.5725 -148.328 -210.011 PRESSAVG: 42084500 -11.8231 -120.497 -31.7985 -120.497 -3.37662 28.9988 -31.7985 28.9988 -17.229 GPRESSAVG: 42084500 -9.77489 -121.279 -35.1519 -121.556 -2.37174 31.1658 -34.2149 28.5561 -16.4778 TIMING: 42084500 CPU: 9921.86, 0.00856148/step Wall: 9921.86, 0.00856148/step, 18.8245 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42084500 1897.1493 10309.9631 6783.0882 87.1051 -67498.3847 -789.6563 0.0000 0.0000 22043.2941 -27167.4411 311.5049 -49210.7353 -26993.6824 310.3890 -198.3889 -162.7091 310579.7591 -10.8095 -9.5415 WRITING COORDINATES TO DCD FILE AT STEP 42085000 WRITING COORDINATES TO RESTART FILE AT STEP 42085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42085000 293.574 112.173 291.262 112.173 -324.087 -36.1996 291.262 -36.1996 -82.0561 GPRESSURE: 42085000 387.839 -249.156 271.607 195.363 -319.844 -45.3054 252.443 30.4905 -107.623 PRESSAVG: 42085000 -7.05362 -36.4027 1.65789 -36.4027 25.5772 -0.498732 1.65789 -0.498732 -22.9346 GPRESSAVG: 42085000 -6.48109 -39.606 4.26083 -36.6392 23.5417 -1.16338 2.35263 -2.10772 -22.8023 TIMING: 42085000 CPU: 9926.15, 0.00857917/step Wall: 9926.15, 0.00857917/step, 18.8623 hours remaining, 3826.882812 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: 42085000 1876.0689 10384.4219 6816.0628 76.0600 -67505.1722 -615.0006 0.0000 0.0000 22042.7617 -26924.7975 311.4974 -48967.5592 -26746.1380 311.3682 -37.5232 -13.2094 312285.7127 -1.4703 -1.9139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42085000 LDB: ============= START OF LOAD BALANCING ============== 9929.25 LDB: ============== END OF LOAD BALANCING =============== 9929.25 LDB: =============== DONE WITH MIGRATION ================ 9929.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9929.6 LDB: Largest compute 952 load 0.038709 is 12.9% of average load 0.300238 LDB: Average compute 0.010234 is 3.4% of average load 0.300238 LDB: TIME 9929.61 LOAD: AVG 0.300238 MAX 0.333871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9929.61 LOAD: AVG 0.300238 MAX 0.333871 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9929.61 LOAD: AVG 0.300238 MAX 0.31666 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9929.62 LDB: =============== DONE WITH MIGRATION ================ 9929.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 42085500 26.022 -497.668 266.789 -497.668 -492.359 128.161 266.789 128.161 -189.225 GPRESSURE: 42085500 91.7714 -293.146 188.944 -427.779 -511.335 130.48 175.462 171.395 -133.092 PRESSAVG: 42085500 35.4986 -37.9768 -14.7573 -37.9768 13.5874 8.82434 -14.7573 8.82434 -16.6145 GPRESSAVG: 42085500 35.4932 -38.8255 -16.8176 -37.0361 13.7174 8.07585 -14.4694 9.47443 -15.5898 TIMING: 42085500 CPU: 9930.43, 0.00857839/step Wall: 9930.43, 0.00857839/step, 18.8594 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42085500 1817.1988 10405.1620 6840.3725 76.6425 -67617.0265 -678.9864 0.0000 0.0000 22078.6034 -27078.0338 312.0039 -49156.6372 -26903.7536 311.2809 -218.5209 -184.2183 311949.4240 10.8238 11.2069 PRESSURE: 42086000 -449.675 -65.3096 93.212 -65.3096 -174.19 363.289 93.212 363.289 238.485 GPRESSURE: 42086000 -353.07 -23.9015 27.4896 -125.149 -140.789 297.662 54.0392 215.405 136.423 PRESSAVG: 42086000 41.639 -29.5102 -51.3393 -29.5102 -79.9618 7.81523 -51.3393 7.81523 -9.94634 GPRESSAVG: 42086000 42.5785 -29.1189 -51.899 -27.5191 -79.7434 7.15182 -51.7399 8.07642 -9.88249 TIMING: 42086000 CPU: 9934.66, 0.00844466/step Wall: 9934.66, 0.00844466/step, 18.5642 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42086000 1862.0764 10362.0988 6868.1173 77.7576 -67620.6785 -722.1793 0.0000 0.0000 21972.6196 -27200.1881 310.5062 -49172.8076 -27022.3489 311.8603 -128.4600 -119.1450 311291.5214 -16.0897 -15.6825 PRESSURE: 42086500 -687.247 112.665 357.626 112.665 39.8436 -179.71 357.626 -179.71 -926.568 GPRESSURE: 42086500 -644.484 -46.221 366.793 17.0065 10.6319 -131.635 349.693 -185.421 -901.887 PRESSAVG: 42086500 -10.7982 -25.2632 39.4591 -25.2632 23.0349 7.30265 39.4591 7.30265 -8.96608 GPRESSAVG: 42086500 -7.71917 -25.266 36.8867 -27.093 21.3213 7.48694 41.7478 5.97707 -7.78955 TIMING: 42086500 CPU: 9938.93, 0.00855601/step Wall: 9938.93, 0.00855601/step, 18.8078 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42086500 1852.2135 10324.7464 6884.1995 83.0755 -67302.6190 -838.9695 0.0000 0.0000 21928.3015 -27069.0519 309.8799 -48997.3535 -26892.1161 310.9889 -524.6572 -511.9129 312332.9085 1.0902 1.9375 LDB: ============= START OF LOAD BALANCING ============== 9942.89 LDB: ============== END OF LOAD BALANCING =============== 9942.89 LDB: =============== DONE WITH MIGRATION ================ 9942.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9943.23 LDB: Largest compute 2950 load 0.038458 is 13.0% of average load 0.296609 LDB: Average compute 0.010194 is 3.4% of average load 0.296609 LDB: TIME 9943.23 LOAD: AVG 0.296609 MAX 0.318329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9943.24 LOAD: AVG 0.296609 MAX 0.318329 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9943.24 LOAD: AVG 0.296609 MAX 0.312798 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9943.24 LDB: =============== DONE WITH MIGRATION ================ 9943.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 42087000 725.417 -46.5212 153.625 -46.5212 11.6055 -185.584 153.625 -185.584 356.456 GPRESSURE: 42087000 785.981 20.7658 126.742 18.303 13.4033 -252.274 233.4 -100.058 428.3 PRESSAVG: 42087000 -10.958 4.67304 -41.0911 4.67304 9.55386 -6.30218 -41.0911 -6.30218 -21.7233 GPRESSAVG: 42087000 -11.0263 0.821485 -40.2844 3.66922 8.97606 -7.13193 -40.5064 -5.33045 -21.3853 TIMING: 42087000 CPU: 9943.22, 0.00856259/step Wall: 9943.22, 0.00856259/step, 18.821 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42087000 1809.5122 10389.2892 6811.2092 81.8458 -67386.4734 -812.6079 0.0000 0.0000 21897.8121 -27209.4129 309.4490 -49107.2249 -27042.0938 311.1336 364.4927 409.2282 310159.7581 -7.7091 -7.8119 PRESSURE: 42087500 -107.733 271.458 55.1306 271.458 -147.047 -31.9807 55.1306 -31.9807 -284.584 GPRESSURE: 42087500 -43.0132 197.77 101.502 259.297 -269.382 126.239 -169.095 -222.017 -198.818 PRESSAVG: 42087500 52.5084 -36.3649 -23.8932 -36.3649 -14.8763 25.5027 -23.8932 25.5027 43.561 GPRESSAVG: 42087500 51.0455 -35.7132 -23.5793 -34.7404 -15.1541 22.2919 -25.8229 23.7338 43.4347 TIMING: 42087500 CPU: 9947.49, 0.0085567/step Wall: 9947.49, 0.0085567/step, 18.8069 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42087500 1830.7317 10321.7386 6840.6867 78.2374 -67745.8303 -629.7717 0.0000 0.0000 22145.3165 -27158.8912 312.9466 -49304.2077 -26988.0582 310.9824 -179.7878 -170.4044 311193.0124 27.0644 26.4420 PRESSURE: 42088000 51.5868 -169.024 442.184 -169.024 -60.6812 63.123 442.184 63.123 77.6462 GPRESSURE: 42088000 278.397 -25.8849 432.667 -306.169 -14.8082 -1.65401 293.181 23.7539 -53.6615 PRESSAVG: 42088000 48.1621 7.17901 25.6801 7.17901 37.3768 5.3794 25.6801 5.3794 -15.8734 GPRESSAVG: 42088000 49.4051 5.20682 25.799 5.6231 38.3146 5.28134 24.9862 6.09915 -16.9634 TIMING: 42088000 CPU: 9951.74, 0.00848968/step Wall: 9951.74, 0.00848968/step, 18.6584 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42088000 1858.3237 10336.2185 6848.1339 84.2179 -67956.3130 -437.0563 0.0000 0.0000 22074.1320 -27192.3433 311.9407 -49266.4754 -27030.4543 310.9343 22.8506 69.9757 310867.0595 23.2218 23.5854 LDB: ============= START OF LOAD BALANCING ============== 9956.51 LDB: ============== END OF LOAD BALANCING =============== 9956.51 LDB: =============== DONE WITH MIGRATION ================ 9956.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9956.85 LDB: Largest compute 754 load 0.038527 is 12.8% of average load 0.300742 LDB: Average compute 0.010207 is 3.4% of average load 0.300742 LDB: TIME 9956.86 LOAD: AVG 0.300742 MAX 0.327276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9956.86 LOAD: AVG 0.300742 MAX 0.327276 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9956.86 LOAD: AVG 0.300742 MAX 0.317194 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9956.87 LDB: =============== DONE WITH MIGRATION ================ 9956.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 42088500 269.141 52.2468 -153.412 52.2468 212.083 246.49 -153.412 246.49 -752.965 GPRESSURE: 42088500 265.87 80.516 -276.99 -99.9404 338.433 172.144 -486.071 28.1862 -718.979 PRESSAVG: 42088500 27.3582 -11.7875 -58.106 -11.7875 -36.9951 -44.5466 -58.106 -44.5466 -14.5593 GPRESSAVG: 42088500 27.465 -12.3571 -59.6118 -9.90919 -36.9882 -46.7169 -59.2568 -46.126 -14.6172 TIMING: 42088500 CPU: 9955.99, 0.00849281/step Wall: 9955.99, 0.00849281/step, 18.6641 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42088500 1903.7752 10366.2592 6875.9095 84.1343 -67776.2390 -540.2323 0.0000 0.0000 21905.9866 -27180.4065 309.5646 -49086.3931 -27015.1519 311.1799 -90.5805 -38.2253 310819.6230 -8.0654 -8.0468 PRESSURE: 42089000 -222.629 26.0424 -335.783 26.0424 -404.222 -83.9396 -335.783 -83.9396 -169.534 GPRESSURE: 42089000 -192.322 159.515 -218.372 16.4632 -343.872 -135.59 -287.636 82.4108 -121.775 PRESSAVG: 42089000 -44.9235 -2.44993 -5.74878 -2.44993 39.5298 -2.14202 -5.74878 -2.14202 -27.8922 GPRESSAVG: 42089000 -43.6338 -3.19963 -6.33358 -2.37382 37.7033 -1.99462 -1.65499 -3.97203 -26.2967 TIMING: 42089000 CPU: 9960.21, 0.00844723/step Wall: 9960.21, 0.00844723/step, 18.5628 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42089000 1943.9210 10350.9633 6842.4292 81.5263 -67536.1115 -706.6972 0.0000 0.0000 22028.3381 -26995.6309 311.2936 -49023.9690 -26830.0532 310.3522 -265.4615 -219.3229 311531.1461 -11.0953 -10.7424 PRESSURE: 42089500 -689.934 215.291 427.331 215.291 98.6692 98.8725 427.331 98.8725 -5.31514 GPRESSURE: 42089500 -584.222 208.517 532.068 232.593 119.632 70.07 316.541 121.926 -96.5503 PRESSAVG: 42089500 45.489 -4.47848 -39.0815 -4.47848 -34.5054 -10.3296 -39.0815 -10.3296 -15.3406 GPRESSAVG: 42089500 44.4213 -4.71713 -37.1837 -2.57204 -32.4059 -11.9791 -41.5523 -8.45658 -16.0184 TIMING: 42089500 CPU: 9964.45, 0.00847381/step Wall: 9964.45, 0.00847381/step, 18.62 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42089500 1884.2093 10413.7924 6818.4943 87.2273 -67630.5007 -734.8086 0.0000 0.0000 21939.4025 -27222.1835 310.0368 -49161.5860 -27048.4691 311.2121 -198.8600 -187.0466 311667.8923 -1.4523 -1.3343 LDB: ============= START OF LOAD BALANCING ============== 9970.09 LDB: ============== END OF LOAD BALANCING =============== 9970.09 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9970.09 LDB: ============= START OF LOAD BALANCING ============== 9970.42 LDB: Largest compute 952 load 0.039582 is 13.4% of average load 0.295888 LDB: Average compute 0.010170 is 3.4% of average load 0.295888 LDB: TIME 9970.43 LOAD: AVG 0.295888 MAX 0.320347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9970.43 LOAD: AVG 0.295888 MAX 0.320347 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9970.43 LOAD: AVG 0.295888 MAX 0.31198 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9970.43 LDB: =============== DONE WITH MIGRATION ================ 9970.44 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42090000 WRITING COORDINATES TO RESTART FILE AT STEP 42090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42090000 76.2136 -134.313 146.17 -134.313 -245.977 -187.793 146.17 -187.793 49.9193 GPRESSURE: 42090000 61.627 -86.0225 51.5051 -225.852 -81.6333 -68.5343 65.2867 -145.02 -15.9586 PRESSAVG: 42090000 62.2732 -12.3785 -71.986 -12.3785 -8.26743 2.36263 -71.986 2.36263 -1.76533 GPRESSAVG: 42090000 62.3511 -14.1092 -73.5429 -10.9623 -8.08188 2.10634 -71.6834 2.29017 -0.767124 TIMING: 42090000 CPU: 9968.73, 0.00857054/step Wall: 9968.73, 0.00857054/step, 18.8314 hours remaining, 3826.882812 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: 42090000 1875.5188 10520.3918 6763.4358 83.1804 -67572.6563 -625.0389 0.0000 0.0000 22068.9799 -26886.1885 311.8679 -48955.1684 -26718.6270 311.1477 -39.9480 -11.9883 311732.0809 17.4135 17.8340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42090000 PRESSURE: 42090500 138.422 -193.044 -184.813 -193.044 105.735 220.116 -184.813 220.116 177.183 GPRESSURE: 42090500 84.524 -213.442 -127.795 -249.316 -21.4961 92.3655 -230.491 206.914 362.579 PRESSAVG: 42090500 -17.8716 -43.7055 -17.8742 -43.7055 -40.9822 -0.879508 -17.8742 -0.879508 -10.3661 GPRESSAVG: 42090500 -18.4895 -43.6198 -17.5045 -45.8396 -41.3443 -2.33479 -16.1781 -0.635123 -8.88461 TIMING: 42090500 CPU: 9973.01, 0.0085497/step Wall: 9973.01, 0.0085497/step, 18.7844 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42090500 1810.4475 10341.4645 6776.0732 79.2037 -67492.6372 -791.8171 0.0000 0.0000 21944.6331 -27332.6322 310.1107 -49277.2653 -27163.3144 311.1608 140.4466 141.8691 312010.0593 -23.0733 -22.9061 PRESSURE: 42091000 -116.654 -130.736 -203.498 -130.736 183.648 -155.973 -203.498 -155.973 -25.5505 GPRESSURE: 42091000 81.3154 -19.9518 -314.477 52.2562 -7.4072 -70.518 -88.2225 -77.9409 8.17236 PRESSAVG: 42091000 43.6526 -39.4814 -27.9489 -39.4814 -30.655 33.4327 -27.9489 33.4327 -8.96415 GPRESSAVG: 42091000 44.0076 -38.4021 -29.1707 -39.0566 -30.2366 33.4123 -28.849 33.5173 -8.51709 TIMING: 42091000 CPU: 9977.25, 0.00848814/step Wall: 9977.25, 0.00848814/step, 18.648 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42091000 1874.1884 10283.3164 6775.8504 105.0470 -67883.0680 -485.5860 0.0000 0.0000 22089.4006 -27240.8512 312.1565 -49330.2517 -27062.4107 310.5652 13.8145 27.3602 311978.8875 1.3445 1.7513 PRESSURE: 42091500 -145.765 -120.566 109.677 -120.566 -194.098 -126.395 109.677 -126.395 -470.459 GPRESSURE: 42091500 -259.065 -268.019 62.0738 -144.349 -53.4623 -264.7 175.515 -45.0929 -450.285 PRESSAVG: 42091500 35.684 -27.1546 1.73432 -27.1546 18.5224 65.159 1.73432 65.159 -8.3857 GPRESSAVG: 42091500 36.0863 -28.0011 3.83341 -28.187 19.7404 63.8712 1.6757 66.1169 -7.39896 TIMING: 42091500 CPU: 9981.52, 0.00854655/step Wall: 9981.52, 0.00854655/step, 18.7751 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42091500 1899.1793 10328.7335 6872.2083 89.0995 -67916.9962 -490.1926 0.0000 0.0000 21884.8668 -27333.1014 309.2661 -49217.9682 -27153.6678 310.6395 -270.1074 -254.2707 311557.8136 15.2736 16.1426 LDB: ============= START OF LOAD BALANCING ============== 9983.75 LDB: ============== END OF LOAD BALANCING =============== 9983.75 LDB: =============== DONE WITH MIGRATION ================ 9983.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9984.09 LDB: Largest compute 754 load 0.039961 is 13.4% of average load 0.297386 LDB: Average compute 0.010192 is 3.4% of average load 0.297386 LDB: TIME 9984.1 LOAD: AVG 0.297386 MAX 0.321682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9984.1 LOAD: AVG 0.297386 MAX 0.321682 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9984.1 LOAD: AVG 0.297386 MAX 0.31352 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9984.1 LDB: =============== DONE WITH MIGRATION ================ 9984.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42092000 327.665 104.72 -67.8104 104.72 -767.85 592.827 -67.8104 592.827 -435.717 GPRESSURE: 42092000 375.02 50.1748 67.5652 272.331 -771.172 354.722 -85.3048 526.924 -307.143 PRESSAVG: 42092000 -9.09136 -34.0589 32.9295 -34.0589 -29.7803 40.1661 32.9295 40.1661 -4.29697 GPRESSAVG: 42092000 -10.8374 -33.6333 32.1602 -32.9371 -30.1394 38.1716 33.211 42.3565 -3.42096 TIMING: 42092000 CPU: 9985.74, 0.00842679/step Wall: 9985.74, 0.0084268/step, 18.5109 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42092000 1941.7847 10325.5871 6848.7380 80.8801 -67835.1379 -572.1117 0.0000 0.0000 21895.6602 -27314.5995 309.4186 -49210.2596 -27149.6794 310.8683 -291.9672 -234.4316 310679.6377 -14.3895 -14.7993 PRESSURE: 42092500 63.2765 113.899 509.226 113.899 156.479 8.19783 509.226 8.19783 -20.5835 GPRESSURE: 42092500 -12.587 98.6402 464.907 -91.8092 347.393 58.1293 293.835 108.229 -73.6046 PRESSAVG: 42092500 14.4088 -82.0361 56.4526 -82.0361 12.9713 -23.7302 56.4526 -23.7302 -0.650599 GPRESSAVG: 42092500 16.6849 -78.7507 55.5073 -81.107 13.8732 -21.1841 57.4739 -27.079 -1.09758 TIMING: 42092500 CPU: 9989.99, 0.00850975/step Wall: 9989.99, 0.00850975/step, 18.6919 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42092500 1903.6815 10269.8667 6865.4900 89.1162 -67961.9224 -470.3530 0.0000 0.0000 22171.5959 -27132.5253 313.3180 -49304.1212 -26951.5727 311.4068 66.3907 87.0671 311031.1907 8.9098 9.8201 PRESSURE: 42093000 575.143 -16.6159 467.384 -16.6159 -371.056 -126.806 467.384 -126.806 792.898 GPRESSURE: 42093000 460.378 -64.4623 203.586 -125.988 -249.303 -116.34 364.297 -67.1034 825.477 PRESSAVG: 42093000 34.3885 -30.1802 61.6026 -30.1802 -10.6478 5.74857 61.6026 5.74857 3.60082 GPRESSAVG: 42093000 33.8352 -31.6476 61.7614 -29.6144 -11.8451 5.05808 61.0561 6.88494 4.14543 TIMING: 42093000 CPU: 9994.26, 0.00854124/step Wall: 9994.26, 0.00854124/step, 18.7599 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42093000 1833.0273 10441.2633 6829.7901 95.6814 -67732.5655 -516.8005 0.0000 0.0000 22055.8663 -26993.7376 311.6826 -49049.6040 -26818.4471 311.7646 332.3285 345.5173 310913.5414 9.1139 8.7119 LDB: ============= START OF LOAD BALANCING ============== 9997.35 LDB: ============== END OF LOAD BALANCING =============== 9997.35 LDB: =============== DONE WITH MIGRATION ================ 9997.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9997.7 LDB: Largest compute 127 load 0.038934 is 13.0% of average load 0.298546 LDB: Average compute 0.010214 is 3.4% of average load 0.298546 LDB: TIME 9997.7 LOAD: AVG 0.298546 MAX 0.324829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 9997.7 LOAD: AVG 0.298546 MAX 0.324829 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 9997.71 LOAD: AVG 0.298546 MAX 0.314906 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 9997.71 LDB: =============== DONE WITH MIGRATION ================ 9997.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 42093500 -35.228 477.329 84.5294 477.329 294.075 -204.962 84.5294 -204.962 -57.5195 GPRESSURE: 42093500 -85.1118 498.984 71.0109 285.214 141.507 -248.565 -1.53653 -281.159 66.636 PRESSAVG: 42093500 9.46056 -56.0523 24.1551 -56.0523 -17.3615 -24.648 24.1551 -24.648 -1.96535 GPRESSAVG: 42093500 8.53043 -53.4969 24.3903 -52.9575 -18.5772 -23.5089 24.2908 -22.5931 -0.760339 TIMING: 42093500 CPU: 9998.55, 0.00856875/step Wall: 9998.55, 0.00856875/step, 18.8191 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42093500 1900.7246 10367.8412 6831.0310 83.1404 -67679.2209 -738.4805 0.0000 0.0000 22276.4156 -26958.5485 314.7993 -49234.9641 -26788.7202 312.3086 67.1093 41.0103 309701.2926 -3.2888 -3.6024 PRESSURE: 42094000 -244.534 4.11904 60.889 4.11904 -39.6614 498.275 60.889 498.275 352.216 GPRESSURE: 42094000 -194.934 -183.384 22.2498 127.252 4.32099 442.246 -30.5883 473.148 258.048 PRESSAVG: 42094000 7.10099 50.683 87.9677 50.683 -5.61179 -38.4206 87.9677 -38.4206 1.73152 GPRESSAVG: 42094000 7.95148 48.9321 87.9168 51.1848 -5.384 -39.8929 88.3022 -37.9245 0.847532 TIMING: 42094000 CPU: 10002.8, 0.00850384/step Wall: 10002.8, 0.00850384/step, 18.6754 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42094000 1864.3131 10336.1320 6864.9338 84.0809 -67892.4843 -602.6768 0.0000 0.0000 22031.4260 -27314.2753 311.3372 -49345.7013 -27140.4272 312.0633 22.6735 22.4784 310834.2297 1.0736 1.1383 PRESSURE: 42094500 56.1998 234.192 -105.148 234.192 -799.585 139.227 -105.148 139.227 29.9593 GPRESSURE: 42094500 81.9075 293.504 -142.813 179.395 -778.386 -27.8415 -146.562 31.8417 35.6598 PRESSAVG: 42094500 74.7881 24.3022 88.6292 24.3022 -58.7518 34.7617 88.6292 34.7617 -2.59501 GPRESSAVG: 42094500 75.6809 25.6584 89.3002 23.4364 -59.847 34.6062 90.671 34.103 -4.5295 TIMING: 42094500 CPU: 10007, 0.00849491/step Wall: 10007, 0.0084949/step, 18.6546 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42094500 1886.6798 10320.4481 6861.8530 85.0147 -67793.3654 -727.2021 0.0000 0.0000 21925.3323 -27441.2396 309.8379 -49366.5719 -27272.2553 309.9965 -237.8087 -220.2728 310641.1896 4.4804 3.7682 LDB: ============= START OF LOAD BALANCING ============== 10011 LDB: ============== END OF LOAD BALANCING =============== 10011 LDB: =============== DONE WITH MIGRATION ================ 10011 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10011.3 LDB: Largest compute 1602 load 0.038825 is 13.1% of average load 0.296499 LDB: Average compute 0.010199 is 3.4% of average load 0.296499 LDB: TIME 10011.3 LOAD: AVG 0.296499 MAX 0.317869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10011.3 LOAD: AVG 0.296499 MAX 0.317869 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10011.3 LOAD: AVG 0.296499 MAX 0.312534 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10011.3 LDB: =============== DONE WITH MIGRATION ================ 10011.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42095000 WRITING COORDINATES TO RESTART FILE AT STEP 42095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42095000 94.6205 -185.813 97.9822 -185.813 -508.045 103.964 97.9822 103.964 75.8806 GPRESSURE: 42095000 -0.967184 -285.761 88.8923 -65.5152 -362.323 41.4972 304.032 157.066 44.9581 PRESSAVG: 42095000 52.3213 114.185 4.02209 114.185 10.0406 67.1551 4.02209 67.1551 -10.5243 GPRESSAVG: 42095000 52.9142 112.511 2.48397 114.754 9.42695 66.6688 1.612 66.7239 -11.2745 TIMING: 42095000 CPU: 10011.3, 0.00850616/step Wall: 10011.3, 0.00850616/step, 18.6781 hours remaining, 3826.882812 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: 42095000 1900.1566 10332.2951 6807.0406 86.9752 -67829.0026 -659.5388 0.0000 0.0000 21845.6059 -27516.4680 308.7113 -49362.0739 -27349.6411 309.5893 -112.5147 -106.1108 310325.4432 17.2792 17.0222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42095000 PRESSURE: 42095500 -310.897 6.73687 239.902 6.73687 -177.355 93.9336 239.902 93.9336 -218.619 GPRESSURE: 42095500 -327.987 -14.8871 314.418 -14.9394 42.0154 -23.2117 63.2579 131.949 -388.541 PRESSAVG: 42095500 94.407 38.9865 32.9523 38.9865 -23.1974 10.6147 32.9523 10.6147 -12.6927 GPRESSAVG: 42095500 94.995 39.6889 32.4179 40.5754 -23.4784 9.77226 31.3387 13.802 -11.4486 TIMING: 42095500 CPU: 10015.5, 0.00849969/step Wall: 10015.5, 0.0084997/step, 18.6627 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42095500 1882.0580 10590.8631 6836.3206 86.8795 -67712.4435 -806.5709 0.0000 0.0000 21810.9952 -27311.8981 308.2222 -49122.8933 -27142.9102 309.8858 -235.6236 -224.8377 312218.8844 19.5056 20.0227 PRESSURE: 42096000 229.666 -51.7977 -230.66 -51.7977 902.41 45.9848 -230.66 45.9848 179.274 GPRESSURE: 42096000 241.912 -3.19153 -290.1 -94.6729 871.035 2.11132 -190.799 -39.3271 343.585 PRESSAVG: 42096000 -4.7457 -3.65201 17.0681 -3.65201 -6.71427 6.28137 17.0681 6.28137 -8.79388 GPRESSAVG: 42096000 -4.21069 -3.5973 19.3504 -3.31252 -6.99849 8.81129 18.2771 5.3265 -7.87548 TIMING: 42096000 CPU: 10019.8, 0.00859172/step Wall: 10019.8, 0.00859172/step, 18.8636 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42096000 1831.0914 10280.8618 6833.3286 97.0396 -67850.8942 -450.8704 0.0000 0.0000 22099.8872 -27159.5560 312.3047 -49259.4431 -26986.3157 310.9181 437.1167 485.5108 311123.6511 -6.7513 -6.3616 LDB: ============= START OF LOAD BALANCING ============== 10024.6 LDB: ============== END OF LOAD BALANCING =============== 10024.6 LDB: =============== DONE WITH MIGRATION ================ 10024.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10025 LDB: Largest compute 138 load 0.037241 is 12.5% of average load 0.296828 LDB: Average compute 0.010195 is 3.4% of average load 0.296828 LDB: TIME 10025 LOAD: AVG 0.296828 MAX 0.325899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10025 LOAD: AVG 0.296828 MAX 0.325899 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10025 LOAD: AVG 0.296828 MAX 0.312332 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10025 LDB: =============== DONE WITH MIGRATION ================ 10025 Info: useSync: 1 useProxySync: 0 PRESSURE: 42096500 -22.8426 -23.6355 -116.513 -23.6355 31.9081 305.763 -116.513 305.763 -501.39 GPRESSURE: 42096500 176.766 136.037 -126.19 -235.013 -9.77732 239.2 104.191 145.038 -580.579 PRESSAVG: 42096500 -22.2416 49.8543 22.5925 49.8543 7.6135 31.3956 22.5925 31.3956 -1.36206 GPRESSAVG: 42096500 -23.3711 48.7797 21.3627 51.3145 5.87981 32.8187 23.0698 31.3235 -2.97984 TIMING: 42096500 CPU: 10024.1, 0.00859745/step Wall: 10024.1, 0.00859745/step, 18.875 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42096500 1899.7213 10303.5015 6894.0598 82.5898 -67590.8385 -679.5766 0.0000 0.0000 21969.7157 -27120.8270 310.4651 -49090.5427 -26937.2007 310.5997 -164.1083 -137.8636 312534.6336 -5.3300 -6.8237 PRESSURE: 42097000 783.134 74.3892 -163.011 74.3892 352.859 61.3822 -163.011 61.3822 -524.927 GPRESSURE: 42097000 610.858 136.726 -267.847 117.197 446.402 278.751 112.023 179.156 -380.098 PRESSAVG: 42097000 29.3042 42.0877 -36.2485 42.0877 9.5967 33.1912 -36.2485 33.1912 22.5225 GPRESSAVG: 42097000 29.7852 39.3268 -36.0621 40.5452 10.8439 33.6033 -37.9087 31.3939 20.4041 TIMING: 42097000 CPU: 10028.4, 0.00851852/step Wall: 10028.4, 0.00851852/step, 18.7005 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42097000 1866.9401 10339.7176 6877.8566 83.8649 -67954.4385 -487.8815 0.0000 0.0000 21982.2852 -27291.6555 310.6428 -49273.9407 -27117.9349 310.8690 203.6885 225.7209 311375.1864 20.4745 20.3444 PRESSURE: 42097500 533.341 -119.134 64.4894 -119.134 -186.698 141.273 64.4894 141.273 -19.9152 GPRESSURE: 42097500 463.781 -75.1028 -16.8303 -38.7826 -192.214 297.384 -195.74 42.7919 84.712 PRESSAVG: 42097500 14.1578 2.14714 16.3881 2.14714 13.9853 48.645 16.3881 48.645 10.3471 GPRESSAVG: 42097500 13.1488 4.21708 15.6006 1.61252 16.0691 51.3177 17.2125 48.3411 12.5321 TIMING: 42097500 CPU: 10032.7, 0.00861083/step Wall: 10032.7, 0.00861083/step, 18.902 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42097500 1895.5425 10308.4908 6822.9573 78.2122 -67672.4505 -694.4165 0.0000 0.0000 21977.1351 -27284.5291 310.5700 -49261.6641 -27118.4955 310.6957 108.9095 118.7596 311295.2303 12.8301 13.9167 LDB: ============= START OF LOAD BALANCING ============== 10038.3 LDB: ============== END OF LOAD BALANCING =============== 10038.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10038.3 LDB: ============= START OF LOAD BALANCING ============== 10038.7 LDB: Largest compute 952 load 0.040465 is 13.6% of average load 0.296823 LDB: Average compute 0.010209 is 3.4% of average load 0.296823 LDB: TIME 10038.7 LOAD: AVG 0.296823 MAX 0.325293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10038.7 LOAD: AVG 0.296823 MAX 0.325293 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10038.7 LOAD: AVG 0.296823 MAX 0.312508 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10038.7 LDB: =============== DONE WITH MIGRATION ================ 10038.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42098000 -753.437 254.827 59.2466 254.827 -78.0341 -34.1058 59.2466 -34.1058 -2.60704 GPRESSURE: 42098000 -576.476 367.961 73.5619 226.543 -163.324 57.5027 136.391 -71.7375 -69.6169 PRESSAVG: 42098000 28.517 10.5214 -4.26189 10.5214 -39.2523 64.0155 -4.26189 64.0155 7.41063 GPRESSAVG: 42098000 26.2827 12.4668 -2.07174 9.26497 -41.2113 63.616 -6.05601 64.5764 9.21203 TIMING: 42098000 CPU: 10037, 0.00850145/step Wall: 10037, 0.00850145/step, 18.6607 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42098000 1881.8626 10429.2911 6825.8245 94.4680 -67669.0310 -758.8711 0.0000 0.0000 21971.2595 -27225.1965 310.4870 -49196.4560 -27051.8766 310.8439 -278.0261 -269.8054 310830.4435 -1.1082 -1.9055 PRESSURE: 42098500 535.955 125.674 -171.723 125.674 731.145 -181.967 -171.723 -181.967 199.51 GPRESSURE: 42098500 685.526 303.566 -236.442 179.243 675.851 -51.026 67.8405 -292.484 142.451 PRESSAVG: 42098500 -16.7557 25.9276 42.2277 25.9276 -17.6886 107.588 42.2277 107.588 12.3765 GPRESSAVG: 42098500 -13.9527 26.0784 40.5559 25.2981 -18.2293 107.73 41.1812 106.752 12.4618 TIMING: 42098500 CPU: 10041.2, 0.00843542/step Wall: 10041.2, 0.00843542/step, 18.5146 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42098500 1838.6319 10299.3799 6833.8601 77.9018 -68107.0494 -368.7307 0.0000 0.0000 21980.0294 -27445.9771 310.6109 -49426.0065 -27274.5469 310.0361 488.8702 501.2762 310081.1271 -7.3559 -6.5734 PRESSURE: 42099000 213.087 201.514 274.008 201.514 -15.272 177.308 274.008 177.308 368.861 GPRESSURE: 42099000 270.516 148.142 -1.70394 223.76 160.227 314.14 430.613 -2.99764 208.937 PRESSAVG: 42099000 3.37713 103.51 -12.6244 103.51 -12.4612 32.831 -12.6244 32.831 -15.8568 GPRESSAVG: 42099000 3.96687 102.417 -16.0116 103.683 -12.6505 31.9151 -11.6714 32.8364 -16.8079 TIMING: 42099000 CPU: 10045.4, 0.00851246/step Wall: 10045.4, 0.00851246/step, 18.6825 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42099000 1925.0670 10261.7205 6822.5111 78.5604 -67918.6449 -629.5626 0.0000 0.0000 21915.5391 -27544.8094 309.6995 -49460.3485 -27364.6063 309.6378 188.8922 213.2265 310613.9848 -8.3136 -8.4972 PRESSURE: 42099500 -268.689 -80.0939 -417.415 -80.0939 -274.429 -66.2973 -417.415 -66.2973 138.122 GPRESSURE: 42099500 -326.242 -185.906 -320.845 -60.1168 -135.627 -32.7189 -389.653 -155.068 93.0294 PRESSAVG: 42099500 -10.4301 44.6717 -71.058 44.6717 -18.4032 54.0091 -71.058 54.0091 5.54401 GPRESSAVG: 42099500 -12.1428 44.9949 -70.1588 45.0619 -19.2339 52.5469 -71.9056 54.054 4.00136 TIMING: 42099500 CPU: 10049.7, 0.00848609/step Wall: 10049.7, 0.00848609/step, 18.6234 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42099500 1869.8954 10351.4423 6875.8671 98.3375 -67565.8451 -926.9205 0.0000 0.0000 21860.7282 -27436.4951 308.9250 -49297.2234 -27260.4837 309.0432 -134.9987 -122.9467 311014.5668 -7.7631 -9.1251 LDB: ============= START OF LOAD BALANCING ============== 10051.9 LDB: ============== END OF LOAD BALANCING =============== 10051.9 LDB: =============== DONE WITH MIGRATION ================ 10051.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10052.2 LDB: Largest compute 754 load 0.037357 is 12.6% of average load 0.296637 LDB: Average compute 0.010190 is 3.4% of average load 0.296637 LDB: TIME 10052.3 LOAD: AVG 0.296637 MAX 0.323373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10052.3 LOAD: AVG 0.296637 MAX 0.323373 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10052.3 LOAD: AVG 0.296637 MAX 0.312511 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10052.3 LDB: =============== DONE WITH MIGRATION ================ 10052.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42100000 WRITING COORDINATES TO RESTART FILE AT STEP 42100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100000 236.374 -264.329 -48.3486 -264.329 -346.075 90.5563 -48.3486 90.5563 -88.2159 GPRESSURE: 42100000 240.477 -102.577 -19.9639 -79.4854 -359.61 136.016 -187.881 -218.587 -50.5934 PRESSAVG: 42100000 24.2047 58.6026 -9.95491 58.6026 -39.6559 96.4455 -9.95491 96.4455 3.61076 GPRESSAVG: 42100000 25.055 60.2009 -9.68458 57.8483 -39.9417 96.673 -9.70247 96.6019 4.6821 TIMING: 42100000 CPU: 10054, 0.00857797/step Wall: 10054, 0.00857797/step, 18.8239 hours remaining, 3826.882812 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: 42100000 1872.0792 10406.3756 6892.6923 80.5301 -67820.0970 -690.0774 0.0000 0.0000 22049.7145 -27208.7828 311.5956 -49258.4973 -27041.8635 309.8751 -65.9724 -56.5755 310840.9948 -3.9468 -3.4015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42100000 PRESSURE: 42100500 -175.34 -344.121 207.732 -344.121 11.2041 255.369 207.732 255.369 401.234 GPRESSURE: 42100500 -41.7698 -434.162 248.448 -95.5635 66.8734 52.1274 99.9922 108.748 252.029 PRESSAVG: 42100500 30.9393 -0.834262 36.4128 -0.834262 -22.0998 98.5883 36.4128 98.5883 -5.65777 GPRESSAVG: 42100500 31.3709 -1.11624 35.7997 0.798615 -24.3252 97.0702 37.2527 98.6315 -5.71357 TIMING: 42100500 CPU: 10058.2, 0.00847858/step Wall: 10058.2, 0.00847857/step, 18.6046 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42100500 1799.8885 10408.4963 6834.5238 99.6023 -67515.3104 -637.8992 0.0000 0.0000 22011.2874 -26999.4113 311.0526 -49010.6987 -26823.6867 310.7702 79.0325 92.3775 311489.0761 1.0606 0.4440 PRESSURE: 42101000 -168.59 -184.202 83.2148 -184.202 67.1829 -75.022 83.2148 -75.022 -91.5565 GPRESSURE: 42101000 -50.7081 -421.429 57.5662 -103.51 -55.3852 -155.397 63.8623 -59.1773 -70.836 PRESSAVG: 42101000 47.591 -17.0509 -14.727 -17.0509 -37.7367 1.51603 -14.727 1.51603 30.1812 GPRESSAVG: 42101000 47.391 -19.0421 -14.4282 -15.2924 -40.0525 1.49774 -16.4869 1.07174 28.973 TIMING: 42101000 CPU: 10062.4, 0.00844172/step Wall: 10062.4, 0.00844172/step, 18.5226 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42101000 1826.1724 10338.9626 6872.2618 72.1379 -67570.2115 -733.9487 0.0000 0.0000 22063.3542 -27131.2714 311.7884 -49194.6255 -26948.6568 311.3920 -64.3212 -58.9764 310765.3373 13.3452 12.1038 LDB: ============= START OF LOAD BALANCING ============== 10065.5 LDB: ============== END OF LOAD BALANCING =============== 10065.5 LDB: =============== DONE WITH MIGRATION ================ 10065.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10065.9 LDB: Largest compute 134 load 0.037919 is 12.6% of average load 0.300887 LDB: Average compute 0.010208 is 3.4% of average load 0.300887 LDB: TIME 10065.9 LOAD: AVG 0.300887 MAX 0.325987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10065.9 LOAD: AVG 0.300887 MAX 0.325987 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10065.9 LOAD: AVG 0.300887 MAX 0.317022 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10065.9 LDB: =============== DONE WITH MIGRATION ================ 10065.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42101500 427.09 -352.363 80.0357 -352.363 -121.518 227.193 80.0357 227.193 -23.752 GPRESSURE: 42101500 416.566 -324.587 168.6 -228.284 -145.573 2.37153 33.4246 518.682 21.7943 PRESSAVG: 42101500 85.1822 -28.0129 -31.2961 -28.0129 -6.65311 50.3076 -31.2961 50.3076 -5.04025 GPRESSAVG: 42101500 83.5027 -26.9278 -30.8113 -29.6298 -5.82186 49.2341 -29.0945 50.2032 -3.7186 TIMING: 42101500 CPU: 10066.7, 0.00854741/step Wall: 10066.7, 0.00854741/step, 18.7533 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42101500 1838.6095 10532.2434 6833.9328 87.1501 -67700.5244 -549.6941 0.0000 0.0000 21944.4104 -27013.8722 310.1075 -48958.2826 -26850.9844 311.7366 93.9400 97.5956 310461.3407 24.4963 24.6541 PRESSURE: 42102000 -171.163 264.279 515.349 264.279 272.944 -80.1408 515.349 -80.1408 -376.274 GPRESSURE: 42102000 -57.7452 339.27 484.639 296.997 366.154 -4.28267 439.775 -113.509 -486.803 PRESSAVG: 42102000 -45.0981 -33.6348 -35.3088 -33.6348 35.8916 74.1711 -35.3088 74.1711 20.2437 GPRESSAVG: 42102000 -44.2444 -32.9808 -34.3937 -33.8901 33.668 77.1856 -36.3284 71.9276 20.78 TIMING: 42102000 CPU: 10071, 0.00851827/step Wall: 10071, 0.00851827/step, 18.6881 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42102000 1864.1516 10406.8401 6859.3869 83.7691 -67945.3216 -484.5489 0.0000 0.0000 22067.5477 -27148.1751 311.8477 -49215.7227 -26966.2617 311.6714 -91.4979 -59.4646 310158.3920 3.6791 3.4012 PRESSURE: 42102500 287.968 -91.9839 -312.578 -91.9839 639.582 538.598 -312.578 538.598 166.784 GPRESSURE: 42102500 279.342 -88.1229 -78.9059 -116.979 761.48 634.87 -204.617 535.609 132.508 PRESSAVG: 42102500 70.9225 3.60697 -13.86 3.60697 -60.5743 59.3359 -13.86 59.3359 -24.1429 GPRESSAVG: 42102500 70.3469 2.32708 -13.1553 3.09249 -62.4259 59.5395 -13.3449 59.4844 -24.9791 TIMING: 42102500 CPU: 10075.2, 0.0085246/step Wall: 10075.2, 0.0085246/step, 18.7008 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42102500 1863.6508 10405.5229 6863.4140 70.2693 -68077.5622 -417.5187 0.0000 0.0000 21848.4542 -27443.7698 308.7515 -49292.2240 -27281.3587 310.7652 364.7779 391.1101 310436.4350 -4.5982 -5.6860 LDB: ============= START OF LOAD BALANCING ============== 10079.2 LDB: ============== END OF LOAD BALANCING =============== 10079.2 LDB: =============== DONE WITH MIGRATION ================ 10079.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10079.5 LDB: Largest compute 952 load 0.039176 is 13.2% of average load 0.297226 LDB: Average compute 0.010251 is 3.4% of average load 0.297226 LDB: TIME 10079.5 LOAD: AVG 0.297226 MAX 0.320297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10079.5 LOAD: AVG 0.297226 MAX 0.320297 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10079.5 LOAD: AVG 0.297226 MAX 0.31272 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10079.5 LDB: =============== DONE WITH MIGRATION ================ 10079.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42103000 136.285 29.5671 -356.884 29.5671 -60.2083 -100.85 -356.884 -100.85 -13.1753 GPRESSURE: 42103000 162.38 123.917 -308.126 -0.267438 49.9923 0.612433 -126.756 -15.1711 -28.6498 PRESSAVG: 42103000 -29.4189 -23.8531 -27.166 -23.8531 -1.46858 56.3945 -27.166 56.3945 -2.46034 GPRESSAVG: 42103000 -30.3128 -23.3546 -26.3397 -25.7303 2.08277 56.1895 -26.7594 60.6228 -0.446607 TIMING: 42103000 CPU: 10079.5, 0.00854908/step Wall: 10079.5, 0.00854908/step, 18.7534 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42103000 1893.3139 10347.6676 6879.9703 77.4421 -68000.2665 -595.4720 0.0000 0.0000 22141.2793 -27256.0653 312.8896 -49397.3446 -27083.2119 309.8265 20.9670 61.2408 309193.3473 -11.1159 -9.5589 PRESSURE: 42103500 42.2325 234.157 -175.813 234.157 -636.754 -41.4694 -175.813 -41.4694 -603.415 GPRESSURE: 42103500 66.9614 39.3176 -181.91 -46.2978 -724.027 -11.3723 -215.546 -70.4456 -547.554 PRESSAVG: 42103500 15.2944 1.16481 -36.3056 1.16481 -102.553 11.0958 -36.3056 11.0958 35.8899 GPRESSAVG: 42103500 13.2401 0.857936 -35.8661 0.385482 -104.125 11.2452 -37.5175 10.14 36.8441 TIMING: 42103500 CPU: 10083.8, 0.00860361/step Wall: 10083.8, 0.00860362/step, 18.8718 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42103500 1857.2882 10364.6544 6835.1398 88.0678 -67600.7331 -672.7349 0.0000 0.0000 22004.7356 -27123.5822 310.9600 -49128.3178 -26942.3556 311.3504 -399.3122 -401.5401 311181.1000 -17.1228 -18.0138 PRESSURE: 42104000 -348.541 -260.466 -260.186 -260.466 -300.231 245.362 -260.186 245.362 -163.056 GPRESSURE: 42104000 -508.216 -299.311 -134.814 -246.111 -122.424 304.48 -296.297 230.212 -180.536 PRESSAVG: 42104000 -54.4137 -49.277 29.5395 -49.277 6.74339 -55.0497 29.5395 -55.0497 2.10417 GPRESSAVG: 42104000 -54.2095 -46.8128 28.449 -50.6416 6.34904 -55.3486 31.7895 -54.6527 2.51703 TIMING: 42104000 CPU: 10088, 0.00846816/step Wall: 10088, 0.00846816/step, 18.5735 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42104000 1893.4069 10320.1141 6855.3407 97.8640 -67689.5004 -668.5389 0.0000 0.0000 22066.7496 -27124.5641 311.8364 -49191.3137 -26948.7404 311.7979 -270.6093 -270.3920 310568.8556 -15.1887 -15.1145 LDB: ============= START OF LOAD BALANCING ============== 10092.8 LDB: ============== END OF LOAD BALANCING =============== 10092.8 LDB: =============== DONE WITH MIGRATION ================ 10092.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10093.2 LDB: Largest compute 952 load 0.038532 is 13.0% of average load 0.297155 LDB: Average compute 0.010212 is 3.4% of average load 0.297155 LDB: TIME 10093.2 LOAD: AVG 0.297155 MAX 0.325078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10093.2 LOAD: AVG 0.297155 MAX 0.325078 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10093.2 LOAD: AVG 0.297155 MAX 0.313263 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10093.2 LDB: =============== DONE WITH MIGRATION ================ 10093.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42104500 -239.946 43.2141 -98.361 43.2141 -183.86 -113.428 -98.361 -113.428 -391.269 GPRESSURE: 42104500 -303.325 123.446 -21.7389 67.4849 10.4602 -33.9972 -27.6863 203.476 -474.643 PRESSAVG: 42104500 -34.9765 1.39992 -4.71567 1.39992 9.29499 28.3477 -4.71567 28.3477 14.9798 GPRESSAVG: 42104500 -35.116 -0.883499 -2.82045 3.10425 9.5338 27.9375 -4.39099 27.1134 12.4425 TIMING: 42104500 CPU: 10092.3, 0.00858482/step Wall: 10092.3, 0.00858482/step, 18.8282 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42104500 1811.3420 10346.5056 6800.5549 83.8398 -67989.7639 -464.7437 0.0000 0.0000 21920.1720 -27492.0933 309.7650 -49412.2652 -27322.7179 310.6748 -271.6917 -255.8361 311610.1143 -3.5673 -4.3799 WRITING COORDINATES TO DCD FILE AT STEP 42105000 WRITING COORDINATES TO RESTART FILE AT STEP 42105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42105000 -236.714 -362.023 -80.9226 -362.023 218.354 -47.4672 -80.9226 -47.4672 -41.844 GPRESSURE: 42105000 -173.771 -463.443 -261.476 -77.0451 148.668 -30.4208 -119.786 -175.931 98.3127 PRESSAVG: 42105000 -20.658 -30.3537 -7.79246 -30.3537 76.8526 40.9852 -7.79246 40.9852 25.6386 GPRESSAVG: 42105000 -20.141 -29.0542 -10.1405 -31.6102 75.1819 41.7095 -8.82721 41.6656 26.956 TIMING: 42105000 CPU: 10096.6, 0.00864046/step Wall: 10096.6, 0.00864046/step, 18.949 hours remaining, 3826.882812 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: 42105000 1855.0305 10300.4545 6846.6753 86.2551 -67653.0890 -687.6926 0.0000 0.0000 22011.2173 -27241.1488 311.0516 -49252.3661 -27067.6331 309.7268 -20.0679 24.4032 311660.8903 27.2777 27.3323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42105000 PRESSURE: 42105500 -347.788 298.01 40.1341 298.01 -366.876 48.4133 40.1341 48.4133 -21.0978 GPRESSURE: 42105500 -186.258 158.906 -69.2489 279.243 -427.381 -112.391 138.839 -60.7612 8.16845 PRESSAVG: 42105500 6.71174 -5.87496 -25.0569 -5.87496 14.6508 25.1921 -25.0569 25.1921 20.3314 GPRESSAVG: 42105500 6.49018 -6.21698 -24.3276 -5.80436 14.2031 22.3929 -25.0599 24.9531 19.0171 TIMING: 42105500 CPU: 10100.9, 0.00853452/step Wall: 10100.9, 0.00853452/step, 18.7155 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42105500 1894.3958 10434.6092 6800.1555 82.7430 -67748.9232 -688.5604 0.0000 0.0000 22025.5681 -27200.0119 311.2544 -49225.5800 -27033.2587 310.7390 -245.2539 -201.8237 311670.6290 13.8980 13.2368 LDB: ============= START OF LOAD BALANCING ============== 10106.6 LDB: ============== END OF LOAD BALANCING =============== 10106.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10106.6 LDB: ============= START OF LOAD BALANCING ============== 10106.9 LDB: Largest compute 952 load 0.041261 is 13.8% of average load 0.298013 LDB: Average compute 0.010232 is 3.4% of average load 0.298013 LDB: TIME 10106.9 LOAD: AVG 0.298013 MAX 0.3253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10106.9 LOAD: AVG 0.298013 MAX 0.3253 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10106.9 LOAD: AVG 0.298013 MAX 0.314174 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10106.9 LDB: =============== DONE WITH MIGRATION ================ 10106.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42106000 601.478 248.175 -106.53 248.175 366.312 246.565 -106.53 246.565 -61.0129 GPRESSURE: 42106000 564.283 289.686 -157.248 204.505 407.077 115.508 -61.6864 127.539 52.2036 PRESSAVG: 42106000 18.7849 97.977 25.985 97.977 -1.558 2.87145 25.985 2.87145 17.2002 GPRESSAVG: 42106000 17.0163 100.944 26.3072 97.654 -0.424567 1.50278 25.9317 2.79603 17.6442 TIMING: 42106000 CPU: 10105.2, 0.00856535/step Wall: 10105.2, 0.00856535/step, 18.7819 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42106000 1900.2532 10358.3793 6809.8722 88.9349 -67688.1200 -675.6335 0.0000 0.0000 21744.7262 -27461.5876 307.2857 -49206.3138 -27288.5858 310.2042 302.2589 341.1881 310554.7603 11.4757 11.4120 PRESSURE: 42106500 -129.787 -221.277 311.02 -221.277 -31.0482 236.829 311.02 236.829 50.2466 GPRESSURE: 42106500 -235.418 -256.046 156.971 -238.984 -11.9336 345.378 196.843 141.301 40.3186 PRESSAVG: 42106500 -35.0549 -14.452 -26.1971 -14.452 15.565 2.42472 -26.1971 2.42472 13.6705 GPRESSAVG: 42106500 -35.4459 -13.5797 -26.2681 -15.7698 16.0699 3.13323 -29.4248 2.31037 12.9655 TIMING: 42106500 CPU: 10109.5, 0.00857218/step Wall: 10109.5, 0.00857218/step, 18.7957 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42106500 1868.3445 10469.1133 6809.0915 88.8244 -67483.8230 -795.0064 0.0000 0.0000 21936.6144 -27106.8413 309.9974 -49043.4557 -26937.0351 309.2708 -36.8630 -69.0110 310925.9516 -1.9398 -2.1368 PRESSURE: 42107000 -242.488 -43.6488 -103.096 -43.6488 -188.434 -28.1052 -103.096 -28.1052 -873.498 GPRESSURE: 42107000 -211.259 78.4923 -140.087 58.4416 -246.581 -0.59163 -4.45087 -12.9996 -728.31 PRESSAVG: 42107000 -9.52731 -18.6766 -43.8675 -18.6766 -18.3036 -16.5901 -43.8675 -16.5901 36.5681 GPRESSAVG: 42107000 -9.51355 -18.2379 -43.5627 -19.4004 -17.6343 -17.7914 -42.9585 -16.2574 37.18 TIMING: 42107000 CPU: 10113.7, 0.00842137/step Wall: 10113.7, 0.00842137/step, 18.4639 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42107000 1909.6047 10200.5802 6797.3811 79.3640 -67360.0661 -814.1827 0.0000 0.0000 22065.4311 -27121.8878 311.8177 -49187.3189 -26949.1036 310.8280 -434.8068 -395.3829 311362.9764 2.9124 3.3440 PRESSURE: 42107500 555.45 128.455 -251.599 128.455 409.563 7.97526 -251.599 7.97526 -191.59 GPRESSURE: 42107500 619.957 210.624 -296.184 -6.87194 227.647 26.6517 -241.266 -119.049 -128.346 PRESSAVG: 42107500 17.1205 -16.7392 -87.1739 -16.7392 8.17525 -8.62495 -87.1739 -8.62495 -5.62319 GPRESSAVG: 42107500 15.048 -15.3815 -86.2635 -18.0687 8.99808 -8.72184 -88.5331 -10.2506 -7.93048 TIMING: 42107500 CPU: 10118, 0.00853506/step Wall: 10118, 0.00853506/step, 18.7119 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42107500 1871.6487 10352.3829 6717.6947 82.9252 -67805.1547 -517.7426 0.0000 0.0000 22199.2251 -27099.0206 313.7085 -49298.2457 -26927.3114 310.9628 257.8075 239.7528 309961.5688 6.5575 5.3719 LDB: ============= START OF LOAD BALANCING ============== 10120.2 LDB: ============== END OF LOAD BALANCING =============== 10120.2 LDB: =============== DONE WITH MIGRATION ================ 10120.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10120.5 LDB: Largest compute 952 load 0.039401 is 13.3% of average load 0.297198 LDB: Average compute 0.010253 is 3.4% of average load 0.297198 LDB: TIME 10120.5 LOAD: AVG 0.297198 MAX 0.325661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10120.5 LOAD: AVG 0.297198 MAX 0.325661 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10120.5 LOAD: AVG 0.297198 MAX 0.313396 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10120.5 LDB: =============== DONE WITH MIGRATION ================ 10120.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42108000 -21.5588 -8.09887 -121.538 -8.09887 -572.327 138.492 -121.538 138.492 130.559 GPRESSURE: 42108000 -16.326 99.0556 -137.787 95.4335 -518.582 30.9512 -150.461 95.0131 187.135 PRESSAVG: 42108000 76.2132 -11.1075 -52.774 -11.1075 -62.9157 47.5216 -52.774 47.5216 19.504 GPRESSAVG: 42108000 76.706 -10.4611 -51.9404 -9.64475 -60.0751 47.5869 -51.4149 46.8145 20.334 TIMING: 42108000 CPU: 10122.2, 0.00857228/step Wall: 10122.2, 0.00857228/step, 18.7923 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42108000 1836.4072 10420.6061 6823.0918 78.5934 -67691.0559 -593.8434 0.0000 0.0000 22159.4948 -26966.7059 313.1470 -49126.2007 -26785.8444 311.6636 -154.4421 -115.9245 310382.2952 10.9338 12.3216 PRESSURE: 42108500 503.549 -115.75 175.279 -115.75 -46.5833 -131.182 175.279 -131.182 329.149 GPRESSURE: 42108500 416.316 -303.499 63.413 -329.477 34.5979 -231.394 380.294 -76.7251 401.681 PRESSAVG: 42108500 75.6147 -42.3585 -79.7098 -42.3585 -66.1567 -16.9914 -79.7098 -16.9914 4.02809 GPRESSAVG: 42108500 75.6955 -42.2012 -81.2737 -40.4165 -65.5861 -16.8559 -77.4062 -15.9757 3.57438 TIMING: 42108500 CPU: 10126.5, 0.0085369/step Wall: 10126.5, 0.0085369/step, 18.7136 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42108500 1867.8794 10396.9888 6764.4743 84.1073 -67964.9077 -461.9180 0.0000 0.0000 22078.3844 -27234.9916 312.0008 -49313.3760 -27064.0980 310.8051 262.0383 284.1983 310381.8087 4.4954 4.5612 PRESSURE: 42109000 13.6242 100.494 -350.837 100.494 -98.9486 -116.853 -350.837 -116.853 855.031 GPRESSURE: 42109000 171.576 -128.49 -106.998 -63.4901 -9.80904 48.8247 -219.899 -69.1447 678.354 PRESSAVG: 42109000 -29.4573 -21.6515 -21.8377 -21.6515 -13.6897 42.5471 -21.8377 42.5471 34.5804 GPRESSAVG: 42109000 -28.4948 -22.0943 -19.4938 -20.7066 -11.649 42.6237 -20.8911 41.6871 32.2759 TIMING: 42109000 CPU: 10130.8, 0.00857428/step Wall: 10130.8, 0.00857428/step, 18.7943 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42109000 1841.8735 10365.1441 6873.9251 84.4338 -67749.9410 -576.9933 0.0000 0.0000 21822.3111 -27339.2468 308.3821 -49161.5579 -27166.4897 309.9879 256.5690 280.0403 310735.2813 -2.8555 -2.6226 LDB: ============= START OF LOAD BALANCING ============== 10133.9 LDB: ============== END OF LOAD BALANCING =============== 10133.9 LDB: =============== DONE WITH MIGRATION ================ 10133.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10134.2 LDB: Largest compute 952 load 0.039861 is 13.2% of average load 0.301096 LDB: Average compute 0.010219 is 3.4% of average load 0.301096 LDB: TIME 10134.2 LOAD: AVG 0.301096 MAX 0.327844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10134.2 LOAD: AVG 0.301096 MAX 0.327844 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10134.2 LOAD: AVG 0.301096 MAX 0.317288 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10134.2 LDB: =============== DONE WITH MIGRATION ================ 10134.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42109500 483.944 124.091 203.381 124.091 399.202 -106.263 203.381 -106.263 -75.7511 GPRESSURE: 42109500 556.926 70.8747 124.672 180.953 420.103 -207.783 259.464 -17.6782 -98.2285 PRESSAVG: 42109500 17.3539 -15.2738 -43.7862 -15.2738 -40.2103 -59.4557 -43.7862 -59.4557 37.2872 GPRESSAVG: 42109500 15.6719 -12.9252 -44.7211 -16.1093 -38.6863 -58.9683 -46.4982 -59.9549 37.0673 TIMING: 42109500 CPU: 10135.1, 0.00853828/step Wall: 10135.1, 0.00853828/step, 18.7142 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42109500 1873.5867 10471.9535 6804.6039 91.5060 -68109.9513 -315.2441 0.0000 0.0000 22082.3933 -27101.1521 312.0574 -49183.5454 -26927.9170 310.9078 269.1315 292.9335 309563.0788 4.8103 4.6843 WRITING COORDINATES TO DCD FILE AT STEP 42110000 WRITING COORDINATES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42110000 -337.384 -38.3971 -361.977 -38.3971 -89.7765 68.498 -361.977 68.498 332.801 GPRESSURE: 42110000 -480.809 79.5561 -418.022 -102.386 4.34702 142.463 -276.332 190.803 386.362 PRESSAVG: 42110000 -10.3195 10.2925 22.1548 10.2925 64.9857 -1.60081 22.1548 -1.60081 7.29143 GPRESSAVG: 42110000 -11.7087 8.65555 23.0341 10.4005 64.6429 -1.65624 22.5881 -0.538689 6.60489 TIMING: 42110000 CPU: 10139.3, 0.00848396/step Wall: 10139.3, 0.00848395/step, 18.594 hours remaining, 3826.882812 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: 42110000 1881.9406 10303.8142 6904.5177 100.6090 -68007.3780 -420.2550 0.0000 0.0000 21899.9717 -27336.7798 309.4796 -49236.7515 -27165.8984 311.3924 -31.4534 -30.0334 310086.2581 20.6525 19.8464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42110000 PRESSURE: 42110500 -349.078 509.579 279.081 509.579 257.878 421.618 279.081 421.618 214.81 GPRESSURE: 42110500 -261.167 399.962 79.3649 589.574 409.815 396.082 506.507 216.922 9.61896 PRESSAVG: 42110500 3.25714 23.807 -29.2518 23.807 -48.6362 -5.34463 -29.2518 -5.34463 3.58001 GPRESSAVG: 42110500 5.8626 23.9345 -29.4053 24.1439 -51.4803 -5.32348 -30.2397 -7.3316 3.20617 TIMING: 42110500 CPU: 10143.6, 0.00849113/step Wall: 10143.6, 0.00849113/step, 18.6086 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42110500 1836.8649 10421.6646 6866.5946 79.5807 -67795.5317 -676.0266 0.0000 0.0000 21831.0636 -27435.7899 308.5058 -49266.8535 -27280.6743 310.2786 41.2031 52.7555 311116.1673 -13.9330 -14.1372 LDB: ============= START OF LOAD BALANCING ============== 10147.5 LDB: ============== END OF LOAD BALANCING =============== 10147.5 LDB: =============== DONE WITH MIGRATION ================ 10147.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10147.8 LDB: Largest compute 952 load 0.043651 is 14.7% of average load 0.297557 LDB: Average compute 0.010221 is 3.4% of average load 0.297557 LDB: TIME 10147.8 LOAD: AVG 0.297557 MAX 0.333462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10147.9 LOAD: AVG 0.297557 MAX 0.333462 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10147.9 LOAD: AVG 0.297557 MAX 0.313166 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10147.9 LDB: =============== DONE WITH MIGRATION ================ 10147.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42111000 982.209 8.31326 309.93 8.31326 749.095 -161.617 309.93 -161.617 -44.6633 GPRESSURE: 42111000 927.807 -15.3093 479.744 15.6136 643.779 -201.657 126.595 -120.564 103.46 PRESSAVG: 42111000 -41.7895 -15.2773 -5.38591 -15.2773 -13.5269 -24.4972 -5.38591 -24.4972 -29.1367 GPRESSAVG: 42111000 -40.1598 -15.6652 -4.45614 -16.7813 -11.3764 -25.2081 -6.85193 -23.1014 -29.984 TIMING: 42111000 CPU: 10147.9, 0.00861128/step Wall: 10147.9, 0.00861128/step, 18.8707 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42111000 1886.2543 10368.7032 6840.5728 79.1400 -67895.1281 -473.5536 0.0000 0.0000 21949.8337 -27244.1778 310.1842 -49194.0114 -27072.5929 310.4141 562.2135 558.3485 309543.4700 -28.1511 -27.1734 PRESSURE: 42111500 28.442 -27.9083 134.707 -27.9083 -341.161 323.652 134.707 323.652 -398.369 GPRESSURE: 42111500 8.12418 -187.276 82.5395 -12.7242 -256.113 397.21 95.4961 169.545 -401.515 PRESSAVG: 42111500 -9.46308 -1.94757 33.9007 -1.94757 -32.0835 -7.47579 33.9007 -7.47579 11.9728 GPRESSAVG: 42111500 -9.62071 -2.7149 32.1564 -2.08944 -30.7179 -5.78645 36.4512 -9.77458 11.8361 TIMING: 42111500 CPU: 10152.2, 0.00860305/step Wall: 10152.2, 0.00860305/step, 18.8514 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42111500 1822.8157 10262.2411 6833.5751 82.1253 -67906.7073 -572.4466 0.0000 0.0000 21899.1742 -27579.2225 309.4683 -49478.3967 -27409.3691 309.8685 -237.0296 -216.5012 311339.1863 -9.8579 -9.5008 PRESSURE: 42112000 -157.521 -225.399 308.449 -225.399 -646.381 332.665 308.449 332.665 -248.245 GPRESSURE: 42112000 -191.399 -401.767 57.9908 -165.774 -664.559 333.463 223.949 306.81 -127.204 PRESSAVG: 42112000 24.9637 -47.6248 23.9942 -47.6248 -18.671 -44.5965 23.9942 -44.5965 -28.9367 GPRESSAVG: 42112000 27.028 -46.3266 26.2474 -48.0911 -18.2993 -47.1087 23.4387 -45.6142 -29.0778 TIMING: 42112000 CPU: 10156.5, 0.00862664/step Wall: 10156.5, 0.00862664/step, 18.9019 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42112000 1848.5486 10317.5040 6848.4785 79.8336 -67662.0333 -866.1554 0.0000 0.0000 21867.4252 -27566.3988 309.0196 -49433.8239 -27398.6695 308.6513 -350.7156 -327.7207 309717.7268 -7.5480 -6.7830 LDB: ============= START OF LOAD BALANCING ============== 10161.3 LDB: ============== END OF LOAD BALANCING =============== 10161.3 LDB: =============== DONE WITH MIGRATION ================ 10161.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10161.6 LDB: Largest compute 952 load 0.042031 is 14.1% of average load 0.298388 LDB: Average compute 0.010238 is 3.4% of average load 0.298388 LDB: TIME 10161.6 LOAD: AVG 0.298388 MAX 0.320004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10161.6 LOAD: AVG 0.298388 MAX 0.320004 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10161.6 LOAD: AVG 0.298388 MAX 0.314569 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10161.6 LDB: =============== DONE WITH MIGRATION ================ 10161.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42112500 501.671 -77.3649 44.2872 -77.3649 185.419 -251.806 44.2872 -251.806 244.564 GPRESSURE: 42112500 427.44 52.1673 -2.04674 -50.4508 440.291 -183.744 -18.6593 -180.877 146.779 PRESSAVG: 42112500 -6.2401 29.0026 0.918214 29.0026 -1.45312 11.4686 0.918214 11.4686 23.1267 GPRESSAVG: 42112500 -8.29407 24.6009 1.34306 29.8192 0.180446 13.7507 -1.56792 11.1466 22.4127 TIMING: 42112500 CPU: 10160.8, 0.00862412/step Wall: 10160.8, 0.00862412/step, 18.8952 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42112500 1841.7598 10256.2666 6871.1603 78.9106 -67822.7950 -632.6885 0.0000 0.0000 22226.8385 -27180.5477 314.0987 -49407.3862 -26997.7672 309.6795 310.5517 338.1702 309784.2487 5.1445 4.7664 PRESSURE: 42113000 -526.034 186.374 327.739 186.374 -431.024 -212.016 327.739 -212.016 324.178 GPRESSURE: 42113000 -524.995 399.36 279.588 145.806 -255.013 -197.865 449.995 -90.2482 219.325 PRESSAVG: 42113000 96.3033 33.5497 -13.1389 33.5497 -45.5533 -22.1373 -13.1389 -22.1373 6.44902 GPRESSAVG: 42113000 96.062 36.2205 -12.8674 30.207 -45.8129 -23.1951 -11.512 -22.0014 4.93585 TIMING: 42113000 CPU: 10165.1, 0.008545/step Wall: 10165.1, 0.008545/step, 18.7207 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42113000 1840.6882 10427.0172 6793.1093 80.6847 -67766.3892 -593.6450 0.0000 0.0000 22056.2226 -27162.3122 311.6876 -49218.5348 -26982.2140 311.0663 -210.9599 -186.8944 310893.8849 19.0663 18.3950 PRESSURE: 42113500 -95.8744 -150.9 373.238 -150.9 312.488 15.9333 373.238 15.9333 -761.806 GPRESSURE: 42113500 -144.895 -16.5319 394.367 -129.48 382.076 -24.6813 293.297 -32.852 -687.789 PRESSAVG: 42113500 25.8276 -9.18333 7.44979 -9.18333 19.533 -60.3921 7.44979 -60.3921 1.40865 GPRESSAVG: 42113500 23.8517 -9.86793 5.81382 -8.6016 21.4112 -59.8446 6.67122 -61.8318 4.99042 TIMING: 42113500 CPU: 10169.4, 0.00860769/step Wall: 10169.4, 0.00860768/step, 18.8568 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42113500 1861.7253 10245.1110 6886.2918 77.5087 -67724.7352 -741.9081 0.0000 0.0000 21988.9754 -27407.0312 310.7373 -49396.0065 -27231.5211 311.1052 -181.7310 -150.2026 310277.3755 15.5897 16.7511 LDB: ============= START OF LOAD BALANCING ============== 10175.1 LDB: ============== END OF LOAD BALANCING =============== 10175.1 LDB: =============== DONE WITH MIGRATION ================ 10175.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10175.4 LDB: Largest compute 952 load 0.044300 is 14.9% of average load 0.297303 LDB: Average compute 0.010202 is 3.4% of average load 0.297303 LDB: TIME 10175.4 LOAD: AVG 0.297303 MAX 0.328926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10175.4 LOAD: AVG 0.297303 MAX 0.328926 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10175.4 LOAD: AVG 0.297303 MAX 0.313272 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10175.4 LDB: =============== DONE WITH MIGRATION ================ 10175.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42114000 342.612 -290.139 -561.908 -290.139 -12.9315 -222.675 -561.908 -222.675 1174.41 GPRESSURE: 42114000 429.725 -155.198 -519.745 -198.553 -59.9609 -98.8689 -590.029 -275.048 1214.16 PRESSAVG: 42114000 23.4126 -21.5128 8.71766 -21.5128 -16.5305 -47.9924 8.71766 -47.9924 -22.3922 GPRESSAVG: 42114000 23.3579 -18.8202 8.36093 -22.7572 -18.8928 -49.3075 9.30154 -46.8079 -21.4747 TIMING: 42114000 CPU: 10173.7, 0.00872145/step Wall: 10173.7, 0.00872145/step, 19.1048 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42114000 1909.9594 10415.1696 6830.5126 70.1886 -67884.6162 -531.8368 0.0000 0.0000 21893.3715 -27297.2514 309.3863 -49190.6229 -27129.0616 310.1057 501.3650 527.9755 310531.4319 -5.1700 -5.6699 PRESSURE: 42114500 -82.0887 238.751 -121.273 238.751 473.015 185.143 -121.273 185.143 342.512 GPRESSURE: 42114500 167.37 255.801 -9.85673 229.37 292.267 190.157 -14.7405 214.491 276.572 PRESSAVG: 42114500 60.6885 3.61185 25.7927 3.61185 -32.9532 -57.505 25.7927 -57.505 -1.62738 GPRESSAVG: 42114500 60.4613 1.65949 26.4943 4.5869 -31.768 -55.91 25.8083 -58.2319 -1.92587 TIMING: 42114500 CPU: 10178, 0.00857339/step Wall: 10178, 0.00857338/step, 18.7793 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42114500 1896.6215 10341.0407 6833.3817 89.0455 -67951.8629 -474.6046 0.0000 0.0000 21931.7900 -27334.5881 309.9292 -49266.3782 -27164.4355 310.1852 244.4795 245.4028 311640.0802 8.7026 8.9225 WRITING COORDINATES TO DCD FILE AT STEP 42115000 WRITING COORDINATES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42115000 -109.151 -326.341 101.674 -326.341 -78.7526 339.524 101.674 339.524 -470.46 GPRESSURE: 42115000 20.8794 -245.01 -16.9339 -377.703 -135.425 329.855 -91.8836 117.357 -467.394 PRESSAVG: 42115000 43.9869 36.0063 -6.4765 36.0063 55.5097 47.9287 -6.4765 47.9287 14.8114 GPRESSAVG: 42115000 42.7749 38.4677 -5.72397 35.3073 55.8871 49.2105 -7.64827 47.9352 15.0222 TIMING: 42115000 CPU: 10182.4, 0.00870231/step Wall: 10182.4, 0.00870231/step, 19.0605 hours remaining, 3826.882812 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: 42115000 1901.1331 10251.1188 6828.5439 82.9655 -67956.6067 -637.6755 0.0000 0.0000 22091.2514 -27439.2695 312.1826 -49530.5209 -27264.7915 310.2427 -219.4544 -193.9799 310372.6573 38.1027 37.8948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42115000 PRESSURE: 42115500 -205.832 -284.704 -6.96135 -284.704 375.334 -102.997 -6.96135 -102.997 80.8575 GPRESSURE: 42115500 -172.819 -339.604 -205.321 -115.73 369.074 -59.4653 -133.619 -87.281 160.328 PRESSAVG: 42115500 19.5486 66.0771 -30.8878 66.0771 -1.13472 -48.7399 -30.8878 -48.7399 -13.1805 GPRESSAVG: 42115500 19.176 64.4272 -30.9019 68.5243 -1.6733 -47.9484 -31.0641 -46.7617 -12.521 TIMING: 42115500 CPU: 10186.7, 0.00862627/step Wall: 10186.7, 0.00862626/step, 18.8927 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42115500 1832.9927 10322.9538 6848.0509 85.2730 -67809.4799 -597.9120 0.0000 0.0000 22141.4003 -27176.7213 312.8913 -49318.1216 -26996.6830 309.0578 83.4534 118.8610 310369.5637 1.7445 1.6606 LDB: ============= START OF LOAD BALANCING ============== 10188.9 LDB: ============== END OF LOAD BALANCING =============== 10188.9 LDB: =============== DONE WITH MIGRATION ================ 10188.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10189.3 LDB: Largest compute 952 load 0.039494 is 13.3% of average load 0.297146 LDB: Average compute 0.010239 is 3.4% of average load 0.297146 LDB: TIME 10189.3 LOAD: AVG 0.297146 MAX 0.325528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10189.3 LOAD: AVG 0.297146 MAX 0.325528 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10189.3 LOAD: AVG 0.297146 MAX 0.313173 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10189.3 LDB: =============== DONE WITH MIGRATION ================ 10189.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42116000 702.503 -389.631 326.742 -389.631 48.2682 -437.325 326.742 -437.325 -163.452 GPRESSURE: 42116000 699.475 -121.794 323.605 -207.32 56.0301 -290.5 27.3465 -264.292 -139.002 PRESSAVG: 42116000 60.1708 -19.0633 4.91859 -19.0633 -23.8447 -5.92062 4.91859 -5.92062 -6.05022 GPRESSAVG: 42116000 59.3069 -14.9059 4.21093 -22.0496 -23.4111 -5.47661 5.09522 -4.97414 -5.06418 TIMING: 42116000 CPU: 10190.9, 0.00848314/step Wall: 10190.9, 0.00848314/step, 18.5781 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42116000 1903.9044 10346.3151 6813.6579 78.0248 -67729.5430 -601.0875 0.0000 0.0000 21940.1191 -27248.6092 310.0469 -49188.7283 -27085.7287 311.6274 195.7729 205.5010 309983.6814 10.0920 10.2772 PRESSURE: 42116500 17.3726 -6.30666 83.78 -6.30666 -535.821 -111.486 83.78 -111.486 360.325 GPRESSURE: 42116500 -105.714 117.153 159.262 68.4733 -329.135 -250.136 67.3397 -177.995 305.43 PRESSAVG: 42116500 42.0081 54.9303 37.7403 54.9303 -1.87753 15.8279 37.7403 15.8279 32.2694 GPRESSAVG: 42116500 43.0051 54.9334 38.3578 58.7239 -3.49307 16.8045 36.842 16.0099 32.8289 TIMING: 42116500 CPU: 10195.2, 0.00858305/step Wall: 10195.2, 0.00858306/step, 18.7957 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42116500 1870.1019 10342.0760 6863.8406 87.3001 -68062.7673 -580.7130 0.0000 0.0000 22033.2882 -27446.8736 311.3635 -49480.1618 -27273.5346 310.5379 -52.7081 -43.1399 309947.3736 24.1333 24.1136 PRESSURE: 42117000 -187.978 -245.065 127.447 -245.065 -177.943 -47.2237 127.447 -47.2237 519.719 GPRESSURE: 42117000 -219.429 -143.735 107.369 -7.62693 -2.23896 -68.7582 -45.5939 43.8624 403.815 PRESSAVG: 42117000 -16.6124 6.80624 20.4082 6.80624 -42.237 90.2134 20.4082 90.2134 -5.66894 GPRESSAVG: 42117000 -16.8902 7.83771 20.8308 4.69134 -42.8255 90.4456 19.7275 91.1699 -4.82841 TIMING: 42117000 CPU: 10199.5, 0.00857462/step Wall: 10199.5, 0.00857462/step, 18.776 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42117000 1835.7592 10460.7182 6830.3024 74.1958 -67659.9550 -706.7280 0.0000 0.0000 22028.1570 -27137.5504 311.2910 -49165.7073 -26966.5951 310.5145 51.2661 60.7156 310021.7165 -21.5061 -21.5147 LDB: ============= START OF LOAD BALANCING ============== 10202.6 LDB: ============== END OF LOAD BALANCING =============== 10202.6 LDB: =============== DONE WITH MIGRATION ================ 10202.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10202.9 LDB: Largest compute 952 load 0.043260 is 14.6% of average load 0.297041 LDB: Average compute 0.010225 is 3.4% of average load 0.297041 LDB: TIME 10202.9 LOAD: AVG 0.297041 MAX 0.323573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10202.9 LOAD: AVG 0.297041 MAX 0.323573 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10202.9 LOAD: AVG 0.297041 MAX 0.313324 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10202.9 LDB: =============== DONE WITH MIGRATION ================ 10202.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42117500 -218.28 13.4642 -52.7062 13.4642 362.627 241.112 -52.7062 241.112 -44.7403 GPRESSURE: 42117500 -37.9304 -258.692 -59.4554 19.3821 233.841 193.863 146.649 265.55 -77.5762 PRESSAVG: 42117500 27.1274 49.2356 -15.9337 49.2356 10.2497 28.2835 -15.9337 28.2835 0.589358 GPRESSAVG: 42117500 26.8954 49.2116 -17.1422 48.5631 10.5071 28.4146 -14.1921 26.9342 -1.95842 TIMING: 42117500 CPU: 10203.8, 0.0085614/step Wall: 10203.8, 0.0085614/step, 18.7459 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42117500 1815.0544 10357.4384 6860.4823 79.9627 -67863.3656 -514.7528 0.0000 0.0000 21868.8712 -27396.3094 309.0401 -49265.1806 -27226.8481 310.9317 33.2024 39.4448 309928.8678 12.6555 11.8147 PRESSURE: 42118000 375.649 52.5417 -249.426 52.5417 679.354 56.9534 -249.426 56.9534 185.17 GPRESSURE: 42118000 390.141 25.4746 -348.261 -98.4097 688.722 74.5918 -236.154 88.1818 203.117 PRESSAVG: 42118000 -6.70102 60.1325 49.545 60.1325 9.01729 -9.49167 49.545 -9.49167 -10.7379 GPRESSAVG: 42118000 -8.26286 61.4338 51.7328 59.1791 7.52583 -8.33676 49.7476 -10.0823 -11.718 TIMING: 42118000 CPU: 10208.1, 0.00860129/step Wall: 10208.1, 0.00860129/step, 18.8321 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42118000 1838.6265 10391.7024 6857.2106 85.6497 -67909.0761 -604.0909 0.0000 0.0000 22017.7552 -27322.2226 311.1440 -49339.9778 -27150.0688 309.0493 413.3911 427.3270 309015.5345 -2.8072 -4.1517 PRESSURE: 42118500 371.486 80.4289 -155.487 80.4289 317.795 101.384 -155.487 101.384 702.781 GPRESSURE: 42118500 238.099 4.29196 -333.774 114.463 523.68 179.354 -159.699 -115.938 691.744 PRESSAVG: 42118500 83.7786 74.6669 -33.4853 74.6669 35.6174 -1.14848 -33.4853 -1.14848 14.0876 GPRESSAVG: 42118500 82.4295 73.7272 -31.6097 73.9816 34.9279 -0.0663079 -34.5615 -0.83464 14.2905 TIMING: 42118500 CPU: 10212.4, 0.00861864/step Wall: 10212.4, 0.00861864/step, 18.8688 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42118500 1858.3784 10314.2102 6819.0651 90.6865 -68145.2665 -495.6576 0.0000 0.0000 21772.5699 -27786.0141 307.6792 -49558.5839 -27614.1533 309.1829 464.0207 484.5075 309086.4620 44.4946 43.8826 LDB: ============= START OF LOAD BALANCING ============== 10216.3 LDB: ============== END OF LOAD BALANCING =============== 10216.3 LDB: =============== DONE WITH MIGRATION ================ 10216.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10216.7 LDB: Largest compute 952 load 0.044726 is 15.1% of average load 0.297166 LDB: Average compute 0.010210 is 3.4% of average load 0.297166 LDB: TIME 10216.7 LOAD: AVG 0.297166 MAX 0.318908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10216.7 LOAD: AVG 0.297166 MAX 0.318908 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10216.7 LOAD: AVG 0.297166 MAX 0.313425 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10216.7 LDB: =============== DONE WITH MIGRATION ================ 10216.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42119000 248.358 46.334 239.744 46.334 -524.015 26.3836 239.744 26.3836 434.863 GPRESSURE: 42119000 171.354 131.5 137.712 62.3286 -298.972 -88.0957 -1.7714 161.709 417.284 PRESSAVG: 42119000 19.2504 5.59784 21.8399 5.59784 -14.4231 18.1691 21.8399 18.1691 -3.01523 GPRESSAVG: 42119000 18.2301 6.56951 21.2607 5.89801 -15.7878 17.9551 23.9075 21.2947 -1.97838 TIMING: 42119000 CPU: 10216.6, 0.008487/step Wall: 10216.6, 0.008487/step, 18.5795 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42119000 1864.2838 10279.6696 6787.8706 83.6168 -67876.7880 -634.8594 0.0000 0.0000 22024.3438 -27471.8629 311.2371 -49496.2067 -27299.7271 307.6346 53.0685 96.5555 309562.8695 0.6040 0.1546 PRESSURE: 42119500 -559.212 287.994 73.8815 287.994 -466.966 -189.069 73.8815 -189.069 -86.3128 GPRESSURE: 42119500 -564.276 303.333 -35.7391 345.533 -412.767 -83.1182 -76.1446 -258.331 -104.863 PRESSAVG: 42119500 42.7623 38.6525 -45.6102 38.6525 31.1895 -13.4131 -45.6102 -13.4131 13.7317 GPRESSAVG: 42119500 42.1234 38.834 -43.9588 38.968 29.9261 -13.7808 -43.1369 -15.8259 14.3638 TIMING: 42119500 CPU: 10220.9, 0.00852219/step Wall: 10220.9, 0.00852219/step, 18.6553 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42119500 1868.6567 10408.4841 6780.2704 76.5778 -67595.7763 -836.9012 0.0000 0.0000 22146.7798 -27151.9087 312.9673 -49298.6885 -26973.1329 309.9722 -370.8304 -360.6354 310358.4729 29.2278 28.8044 WRITING COORDINATES TO DCD FILE AT STEP 42120000 WRITING COORDINATES TO RESTART FILE AT STEP 42120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42120000 -387.159 5.52855 119.533 5.52855 283.564 98.9322 119.533 98.9322 251.599 GPRESSURE: 42120000 -76.571 170.894 -39.204 -27.5966 137.912 252.808 287.784 198.632 140.252 PRESSAVG: 42120000 13.5712 56.4588 31.7151 56.4588 -35.4201 -21.4449 31.7151 -21.4449 21.6478 GPRESSAVG: 42120000 15.0358 56.489 30.4954 57.3014 -35.3962 -21.1158 31.0916 -19.6148 19.5766 TIMING: 42120000 CPU: 10225.2, 0.00856426/step Wall: 10225.2, 0.00856426/step, 18.7462 hours remaining, 3826.882812 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: 42120000 1823.9628 10400.9645 6847.2996 93.9253 -67834.9637 -890.6770 0.0000 0.0000 22008.9810 -27550.5075 311.0200 -49559.4885 -27379.3766 309.8159 49.3345 67.1979 309695.7790 -0.0670 -0.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42120000 LDB: ============= START OF LOAD BALANCING ============== 10230 LDB: ============== END OF LOAD BALANCING =============== 10230 LDB: =============== DONE WITH MIGRATION ================ 10230 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10230.3 LDB: Largest compute 952 load 0.048024 is 16.1% of average load 0.298409 LDB: Average compute 0.010263 is 3.4% of average load 0.298409 LDB: TIME 10230.3 LOAD: AVG 0.298409 MAX 0.32413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10230.3 LOAD: AVG 0.298409 MAX 0.32413 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10230.3 LOAD: AVG 0.298409 MAX 0.314593 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10230.3 LDB: =============== DONE WITH MIGRATION ================ 10230.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42120500 -322.313 -309.03 295.189 -309.03 93.1003 9.27616 295.189 9.27616 34.0605 GPRESSURE: 42120500 -304.294 -391.306 124.502 -289.236 176.596 -172.285 287.364 187.012 1.03388 PRESSAVG: 42120500 -51.9353 -5.94071 28.0382 -5.94071 58.6805 -18.952 28.0382 -18.952 40.3472 GPRESSAVG: 42120500 -51.5834 -7.81801 28.5943 -6.55084 59.723 -18.8799 28.8806 -19.8595 38.6245 TIMING: 42120500 CPU: 10229.5, 0.00861659/step Wall: 10229.5, 0.00861659/step, 18.8596 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42120500 1905.9311 10354.7513 6826.3208 73.4249 -68194.1460 -537.4795 0.0000 0.0000 22070.9085 -27500.2890 311.8952 -49571.1975 -27317.5834 310.2243 -65.0508 -42.2212 309562.6119 15.6975 15.5880 PRESSURE: 42121000 393.044 300.511 -213.54 300.511 629.342 -105.672 -213.54 -105.672 -506.976 GPRESSURE: 42121000 427.458 263.133 38.7502 25.7602 620.355 -76.9069 -8.25127 -113.744 -549.828 PRESSAVG: 42121000 -70.1657 -41.4062 38.7919 -41.4062 27.6744 -12.4497 38.7919 -12.4497 3.65938 GPRESSAVG: 42121000 -72.8107 -41.1362 37.0952 -42.6931 25.8524 -11.3161 37.6654 -14.0604 2.79994 TIMING: 42121000 CPU: 10233.8, 0.00854034/step Wall: 10233.8, 0.00854034/step, 18.6915 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42121000 1864.8741 10365.7381 6833.9952 89.8248 -68259.6897 -279.8827 0.0000 0.0000 21905.0380 -27480.1022 309.5512 -49385.1402 -27303.0213 310.4753 171.8037 165.9951 310883.6162 -12.9440 -14.7195 PRESSURE: 42121500 354.697 -296.856 -357.393 -296.856 -307.465 -350.928 -357.393 -350.928 46.6574 GPRESSURE: 42121500 261.621 -165.807 -213.345 -176.608 -300.085 -445.766 -553.525 -235.514 257.435 PRESSAVG: 42121500 -8.98878 -20.7808 18.5592 -20.7808 21.2976 5.80615 18.5592 5.80615 -24.436 GPRESSAVG: 42121500 -11.0112 -20.7807 19.0532 -17.5999 21.1257 5.28152 18.1356 7.13495 -25.5858 TIMING: 42121500 CPU: 10238, 0.00855572/step Wall: 10238, 0.00855572/step, 18.724 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42121500 1889.9010 10453.7136 6824.7832 73.6233 -67985.3891 -460.1100 0.0000 0.0000 21837.2555 -27366.2226 308.5933 -49203.4780 -27210.8109 311.1363 31.2965 72.9904 310171.8838 -4.0424 -5.1571 LDB: ============= START OF LOAD BALANCING ============== 10243.7 LDB: ============== END OF LOAD BALANCING =============== 10243.7 LDB: =============== DONE WITH MIGRATION ================ 10243.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10244.1 LDB: Largest compute 952 load 0.045607 is 14.9% of average load 0.306251 LDB: Average compute 0.010277 is 3.4% of average load 0.306251 LDB: TIME 10244.1 LOAD: AVG 0.306251 MAX 0.340065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10244.1 LOAD: AVG 0.306251 MAX 0.340065 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10244.1 LOAD: AVG 0.306251 MAX 0.322581 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10244.1 LDB: =============== DONE WITH MIGRATION ================ 10244.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42122000 413.675 -22.5345 -151.12 -22.5345 267.995 115.833 -151.12 115.833 321.147 GPRESSURE: 42122000 435.104 -150.708 -197.161 -48.224 241.789 99.2637 -49.3991 120.43 410.84 PRESSAVG: 42122000 -18.4372 -0.338554 30.7411 -0.338554 75.4687 10.8255 30.7411 10.8255 3.79714 GPRESSAVG: 42122000 -17.1983 -1.39477 29.1516 -0.896725 74.8768 8.84431 30.2186 12.6001 2.93734 TIMING: 42122000 CPU: 10242.3, 0.00863093/step Wall: 10242.3, 0.00863093/step, 18.8874 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42122000 1833.8574 10316.0290 6808.6454 92.7333 -67803.6830 -520.5394 0.0000 0.0000 21934.7564 -27338.2007 309.9711 -49272.9572 -27169.8197 309.8560 334.2723 362.5777 309721.2281 20.2762 20.2053 PRESSURE: 42122500 121.872 46.1235 -91.8762 46.1235 270.532 -66.2885 -91.8762 -66.2885 -38.6802 GPRESSURE: 42122500 208.174 74.945 16.8466 -24.0908 301.822 -54.4994 -107.089 -41.232 -88.7681 PRESSAVG: 42122500 4.79601 47.2692 -17.1515 47.2692 -34.2935 -48.5962 -17.1515 -48.5962 -22.5128 GPRESSAVG: 42122500 3.95988 47.6269 -16.4184 46.1424 -34.292 -48.5936 -14.9129 -51.5393 -22.5046 TIMING: 42122500 CPU: 10246.6, 0.00851386/step Wall: 10246.6, 0.00851386/step, 18.63 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42122500 1854.1899 10215.0444 6836.6977 78.7916 -67821.1909 -629.9916 0.0000 0.0000 22013.0913 -27453.3677 311.0781 -49466.4589 -27283.5613 310.1973 117.9079 140.4093 311040.5846 -17.3368 -17.6122 PRESSURE: 42123000 279.952 80.4691 -135.908 80.4691 -88.3208 -109.945 -135.908 -109.945 7.85556 GPRESSURE: 42123000 297.834 89.5358 -76.2117 177.704 -88.5561 -61.8784 -160.005 9.90524 3.99201 PRESSAVG: 42123000 -89.2724 41.0178 -26.2792 41.0178 36.1261 2.66073 -26.2792 2.66073 -34.7611 GPRESSAVG: 42123000 -90.165 40.5279 -29.0092 41.7623 37.6725 2.73704 -27.0871 3.27016 -35.0434 TIMING: 42123000 CPU: 10250.9, 0.00849503/step Wall: 10250.9, 0.00849503/step, 18.5876 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42123000 1918.0260 10291.1110 6801.7731 90.2569 -67828.5629 -669.4607 0.0000 0.0000 21909.9813 -27486.8753 309.6210 -49396.8565 -27318.8833 309.1841 66.4955 71.0901 310684.8413 -29.3025 -29.1787 PRESSURE: 42123500 -150.952 -22.6409 19.0668 -22.6409 762.892 301.902 19.0668 301.902 295.391 GPRESSURE: 42123500 4.69543 -1.66906 -39.1063 -56.4104 708.859 382.582 -13.6909 180.454 185.002 PRESSAVG: 42123500 -49.0874 -45.3083 20.7125 -45.3083 23.9653 33.1624 20.7125 33.1624 0.266311 GPRESSAVG: 42123500 -49.3616 -43.7894 22.3235 -44.8482 23.6614 33.4355 20.743 33.3776 -0.0127873 TIMING: 42123500 CPU: 10255.1, 0.00859445/step Wall: 10255.1, 0.00859445/step, 18.8039 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42123500 1835.0140 10338.7882 6823.4700 77.7300 -67882.7863 -520.8645 0.0000 0.0000 21970.8691 -27357.7794 310.4814 -49328.6486 -27189.0043 309.2568 302.4435 299.5191 311135.0958 -8.2853 -8.5710 LDB: ============= START OF LOAD BALANCING ============== 10257.4 LDB: ============== END OF LOAD BALANCING =============== 10257.4 LDB: =============== DONE WITH MIGRATION ================ 10257.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10257.7 LDB: Largest compute 952 load 0.044361 is 14.9% of average load 0.296825 LDB: Average compute 0.010197 is 3.4% of average load 0.296825 LDB: TIME 10257.7 LOAD: AVG 0.296825 MAX 0.335744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10257.7 LOAD: AVG 0.296825 MAX 0.335744 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10257.7 LOAD: AVG 0.296825 MAX 0.312436 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10257.7 LDB: =============== DONE WITH MIGRATION ================ 10257.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42124000 218.975 30.0584 114.24 30.0584 -98.3317 406.969 114.24 406.969 560.411 GPRESSURE: 42124000 160.257 55.3519 103.128 100.464 38.4615 332.196 217.815 427.316 514.709 PRESSAVG: 42124000 81.8455 -36.4163 14.965 -36.4163 -55.5972 37.5924 14.965 37.5924 6.21014 GPRESSAVG: 42124000 82.4135 -38.2862 15.1088 -37.5041 -56.3256 37.742 13.5752 38.6071 6.17691 TIMING: 42124000 CPU: 10259.5, 0.00861477/step Wall: 10259.5, 0.00861477/step, 18.8472 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42124000 1847.4554 10270.8734 6850.0212 78.6079 -67992.2312 -531.4682 0.0000 0.0000 21971.2559 -27505.4855 310.4869 -49476.7415 -27328.2924 309.1384 227.0182 237.8089 310770.6132 10.8195 10.7549 PRESSURE: 42124500 109.499 -21.7566 11.9502 -21.7566 -203.532 -129.797 11.9502 -129.797 557.545 GPRESSURE: 42124500 117.721 105.568 -38.7749 -145.911 -44.6055 64.9114 -118.129 -134.77 462.675 PRESSAVG: 42124500 15.822 32.355 -33.5021 32.355 25.0404 20.7604 -33.5021 20.7604 14.8521 GPRESSAVG: 42124500 14.6905 32.9388 -31.9731 33.0668 24.9849 21.7768 -32.795 21.775 14.8951 TIMING: 42124500 CPU: 10263.8, 0.008612/step Wall: 10263.8, 0.008612/step, 18.8399 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42124500 1888.6326 10308.4603 6868.1849 81.7755 -68002.6192 -554.6553 0.0000 0.0000 21843.1924 -27567.0289 308.6772 -49410.2212 -27382.5638 309.2266 154.5043 178.5967 310165.6299 18.5715 18.1902 WRITING COORDINATES TO DCD FILE AT STEP 42125000 WRITING COORDINATES TO RESTART FILE AT STEP 42125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42125000 -119.216 -107.361 -75.0949 -107.361 590.172 -120.477 -75.0949 -120.477 175.699 GPRESSURE: 42125000 28.5101 -253.367 -11.9007 -1.00364 570.037 -17.1474 -207.601 -141.317 15.1027 PRESSAVG: 42125000 -13.0024 -1.25915 -26.6421 -1.25915 -5.75196 -31.2315 -26.6421 -31.2315 28.4213 GPRESSAVG: 42125000 -12.7278 -1.83286 -26.7032 0.971623 -5.09461 -33.3876 -26.2594 -30.5935 28.2666 TIMING: 42125000 CPU: 10268.1, 0.00860665/step Wall: 10268.1, 0.00860665/step, 18.827 hours remaining, 3826.882812 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: 42125000 1861.3790 10389.5881 6821.0846 90.3139 -67873.3240 -499.6882 0.0000 0.0000 21926.6344 -27284.0122 309.8563 -49210.6466 -27111.6761 309.5963 215.5516 204.5500 311409.4837 3.2223 3.4814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42125000 LDB: ============= START OF LOAD BALANCING ============== 10271.1 LDB: ============== END OF LOAD BALANCING =============== 10271.1 LDB: =============== DONE WITH MIGRATION ================ 10271.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10271.5 LDB: Largest compute 754 load 0.041319 is 14.0% of average load 0.295977 LDB: Average compute 0.010208 is 3.4% of average load 0.295977 LDB: TIME 10271.5 LOAD: AVG 0.295977 MAX 0.31945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10271.5 LOAD: AVG 0.295977 MAX 0.31945 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10271.5 LOAD: AVG 0.295977 MAX 0.311534 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10271.5 LDB: =============== DONE WITH MIGRATION ================ 10271.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42125500 796.206 -3.57888 -135.313 -3.57888 101.816 -43.7035 -135.313 -43.7035 1334.6 GPRESSURE: 42125500 722.267 -7.94468 -143.84 -11.659 233.636 197.687 -105.037 -83.7054 1278.08 PRESSAVG: 42125500 7.94135 -38.1768 -19.867 -38.1768 7.00509 -36.7238 -19.867 -36.7238 -15.9217 GPRESSAVG: 42125500 7.15613 -36.9642 -18.3966 -37.704 7.49322 -39.7508 -18.5989 -36.4829 -15.1411 TIMING: 42125500 CPU: 10272.3, 0.00851771/step Wall: 10272.3, 0.00851771/step, 18.6313 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42125500 1867.0582 10489.8652 6827.0967 84.6526 -68094.1467 -397.3934 0.0000 0.0000 22011.6295 -27211.2378 311.0575 -49222.8673 -27046.3502 310.3459 744.2080 744.6596 310830.5731 -0.3251 -0.1639 PRESSURE: 42126000 18.0625 -83.8641 -679.133 -83.8641 239.266 -292.391 -679.133 -292.391 -243.543 GPRESSURE: 42126000 14.0215 -120.594 -749.237 211.127 342.793 -100.751 -479.874 -81.5244 -285.07 PRESSAVG: 42126000 23.069 -28.5691 25.7123 -28.5691 -2.36037 -40.9601 25.7123 -40.9601 18.7631 GPRESSAVG: 42126000 25.9804 -27.6713 25.4487 -30.0319 -1.68807 -39.6507 26.1973 -40.4356 19.3105 TIMING: 42126000 CPU: 10276.6, 0.00850991/step Wall: 10276.6, 0.00850991/step, 18.6131 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42126000 1825.5498 10428.5854 6837.0035 93.6696 -67746.6056 -578.8582 0.0000 0.0000 22153.8006 -26986.8549 313.0665 -49140.6554 -26808.5108 311.4184 4.5951 23.9149 311260.0150 13.1572 14.5343 PRESSURE: 42126500 402.975 -261.466 -155.547 -261.466 -490.869 233.67 -155.547 233.67 266.12 GPRESSURE: 42126500 492.109 -66.5679 -73.6102 -355.843 -395.88 190.534 -228.181 378.066 127.782 PRESSAVG: 42126500 90.414 11.9404 -25.9202 11.9404 -54.2288 9.51285 -25.9202 9.51285 -44.7057 GPRESSAVG: 42126500 88.0737 13.4591 -27.7416 14.036 -53.5481 10.0756 -28.1271 9.86189 -44.454 TIMING: 42126500 CPU: 10280.8, 0.0085166/step Wall: 10280.8, 0.0085166/step, 18.6265 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42126500 1833.8492 10502.7925 6828.8870 76.1191 -67705.9668 -593.6392 0.0000 0.0000 21941.4801 -27116.4781 310.0661 -49057.9582 -26948.8746 310.9009 59.4088 74.6706 311655.8594 -2.8402 -3.3095 LDB: ============= START OF LOAD BALANCING ============== 10284.8 LDB: ============== END OF LOAD BALANCING =============== 10284.8 LDB: =============== DONE WITH MIGRATION ================ 10284.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10285.1 LDB: Largest compute 952 load 0.042877 is 14.4% of average load 0.297996 LDB: Average compute 0.010231 is 3.4% of average load 0.297996 LDB: TIME 10285.1 LOAD: AVG 0.297996 MAX 0.31669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10285.1 LOAD: AVG 0.297996 MAX 0.31669 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10285.1 LOAD: AVG 0.297996 MAX 0.314147 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10285.1 LDB: =============== DONE WITH MIGRATION ================ 10285.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42127000 -1072.45 -151.048 -179.9 -151.048 -363.583 -389.632 -179.9 -389.632 122.22 GPRESSURE: 42127000 -1010.48 -193.275 -220.366 -222.528 -389.687 -231.148 -46.3384 -457.719 142.118 PRESSAVG: 42127000 -48.1287 7.61342 -7.10156 7.61342 40.6946 -33.6825 -7.10156 -33.6825 16.4659 GPRESSAVG: 42127000 -48.8325 7.08594 -8.57997 6.15641 38.5514 -31.7092 -5.51505 -33.4728 15.7313 TIMING: 42127000 CPU: 10285.1, 0.00854423/step Wall: 10285.1, 0.00854424/step, 18.6858 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42127000 1832.2011 10299.5805 6847.4304 79.3475 -67332.1717 -851.4765 0.0000 0.0000 21992.9617 -27132.1269 310.7936 -49125.0886 -26948.9934 311.2336 -437.9367 -419.3486 312585.4898 3.0106 1.8167 PRESSURE: 42127500 -38.623 -62.668 273.694 -62.668 263.731 -464.011 273.694 -464.011 -709.635 GPRESSURE: 42127500 -59.4009 -65.6443 255.797 -89.4426 237.887 -352.401 235.948 -499.008 -595.963 PRESSAVG: 42127500 58.3988 31.2758 -50.15 31.2758 12.0774 -58.2424 -50.15 -58.2424 2.26676 GPRESSAVG: 42127500 58.4466 31.2072 -49.7309 32.786 10.3156 -58.5672 -50.9508 -59.8433 3.21939 TIMING: 42127500 CPU: 10289.4, 0.00856596/step Wall: 10289.4, 0.00856596/step, 18.7321 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42127500 1852.8635 10255.3392 6817.9130 91.2001 -67694.4775 -606.0618 0.0000 0.0000 22091.0578 -27192.1657 312.1799 -49283.2235 -27024.8788 310.9130 -161.5092 -139.1591 310837.9245 24.2476 23.9939 PRESSURE: 42128000 235.952 -313.46 -156.758 -313.46 -809.236 299.719 -156.758 299.719 175.254 GPRESSURE: 42128000 209.991 -264.76 111.734 -120.652 -677.843 279.94 -200.434 92.1369 65.3625 PRESSAVG: 42128000 -10.0131 21.8491 34.2219 21.8491 -19.4806 -2.79713 34.2219 -2.79713 -6.66393 GPRESSAVG: 42128000 -8.66585 20.8717 34.5751 22.1132 -19.558 -2.16508 32.6685 -1.66671 -6.11655 TIMING: 42128000 CPU: 10293.7, 0.00857601/step Wall: 10293.7, 0.00857601/step, 18.7529 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42128000 1848.3404 10440.8572 6784.6148 90.7815 -67475.4822 -677.7376 0.0000 0.0000 21852.5725 -27136.0533 308.8097 -48988.6259 -26971.3209 310.5817 -132.6769 -134.1632 311579.2288 -12.0525 -11.4468 LDB: ============= START OF LOAD BALANCING ============== 10298.4 LDB: ============== END OF LOAD BALANCING =============== 10298.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10298.5 LDB: ============= START OF LOAD BALANCING ============== 10298.8 LDB: Largest compute 952 load 0.040277 is 13.6% of average load 0.295930 LDB: Average compute 0.010169 is 3.4% of average load 0.295930 LDB: TIME 10298.8 LOAD: AVG 0.29593 MAX 0.317225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10298.8 LOAD: AVG 0.29593 MAX 0.317225 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10298.8 LOAD: AVG 0.29593 MAX 0.311977 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10298.8 LDB: =============== DONE WITH MIGRATION ================ 10298.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42128500 177.525 148.824 275.553 148.824 176.347 -409.939 275.553 -409.939 680.861 GPRESSURE: 42128500 130.709 67.9756 353.885 -61.3235 206.503 -305.475 403.68 -407.5 690.191 PRESSAVG: 42128500 10.1289 -29.9169 -2.1731 -29.9169 5.77547 -22.3249 -2.1731 -22.3249 0.231759 GPRESSAVG: 42128500 12.3904 -30.1406 -1.23231 -27.8622 4.66958 -21.8334 -1.41733 -22.2571 -0.398661 TIMING: 42128500 CPU: 10297.9, 0.00845285/step Wall: 10297.9, 0.00845285/step, 18.4824 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42128500 1784.4223 10336.5628 6862.4159 80.1713 -67651.1639 -608.9549 0.0000 0.0000 21833.2097 -27363.3368 308.5361 -49196.5465 -27194.3481 310.5398 344.9111 342.4675 312826.3739 5.3787 5.5538 PRESSURE: 42129000 360.143 -89.3173 -16.1097 -89.3173 -594.529 500.57 -16.1097 500.57 268.794 GPRESSURE: 42129000 287.082 -48.2029 16.476 -198.827 -444.122 482.705 106.798 310.035 264.082 PRESSAVG: 42129000 8.57351 1.63453 40.6718 1.63453 30.6559 32.5862 40.6718 32.5862 11.5258 GPRESSAVG: 42129000 8.1875 1.79248 42.1394 0.952214 31.1247 31.7208 39.662 33.5741 12.3322 TIMING: 42129000 CPU: 10302.2, 0.00848894/step Wall: 10302.2, 0.00848894/step, 18.5601 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42129000 1882.8681 10298.7415 6794.0569 78.2009 -67676.1391 -668.3804 0.0000 0.0000 22008.9873 -27281.6647 311.0201 -49290.6520 -27101.2947 309.9806 11.4693 35.6803 311865.0043 16.9184 17.2148 PRESSURE: 42129500 31.7034 -111.402 -35.4739 -111.402 202.534 125.237 -35.4739 125.237 603.458 GPRESSURE: 42129500 159.262 104.763 5.87062 -18.3923 90.0691 19.4376 -56.9742 87.0055 629.747 PRESSAVG: 42129500 -29.2149 47.7095 -48.6924 47.7095 39.9368 70.645 -48.6924 70.645 -13.5776 GPRESSAVG: 42129500 -28.647 46.977 -50.8718 46.2762 40.2142 70.3076 -49.3646 69.0931 -13.61 TIMING: 42129500 CPU: 10306.4, 0.00857544/step Wall: 10306.4, 0.00857543/step, 18.748 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42129500 1883.7424 10385.7971 6751.6659 78.1344 -67684.0457 -527.7753 0.0000 0.0000 21800.2246 -27312.2566 308.0700 -49112.4812 -27138.9625 310.2140 279.2319 293.0262 312221.4715 -0.9519 -0.6809 LDB: ============= START OF LOAD BALANCING ============== 10312.1 LDB: ============== END OF LOAD BALANCING =============== 10312.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10312.1 LDB: ============= START OF LOAD BALANCING ============== 10312.4 LDB: Largest compute 952 load 0.040596 is 13.5% of average load 0.299825 LDB: Average compute 0.010206 is 3.4% of average load 0.299825 LDB: TIME 10312.4 LOAD: AVG 0.299825 MAX 0.321681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10312.4 LOAD: AVG 0.299825 MAX 0.321681 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10312.4 LOAD: AVG 0.299825 MAX 0.316178 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10312.4 LDB: =============== DONE WITH MIGRATION ================ 10312.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42130000 WRITING COORDINATES TO RESTART FILE AT STEP 42130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42130000 -51.8324 127.457 113.179 127.457 66.7237 -629.811 113.179 -629.811 128.467 GPRESSURE: 42130000 55.8905 29.4759 138.023 169.884 83.3247 -600.645 87.9118 -637.839 85.4393 PRESSAVG: 42130000 37.2963 1.05183 -34.6255 1.05183 -54.0052 -14.6603 -34.6255 -14.6603 30.5888 GPRESSAVG: 42130000 36.7949 3.20197 -35.6577 4.06755 -53.9465 -14.8022 -35.9577 -14.0575 29.6747 TIMING: 42130000 CPU: 10310.7, 0.00860074/step Wall: 10310.7, 0.00860074/step, 18.8022 hours remaining, 3826.882812 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: 42130000 1838.9625 10246.2223 6833.2925 74.2432 -67783.0750 -459.3518 0.0000 0.0000 21869.7746 -27379.9315 309.0528 -49249.7062 -27207.0975 309.7918 47.7862 74.8849 311914.1671 4.6267 4.1744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42130000 PRESSURE: 42130500 -395.677 -153.916 -71.1455 -153.916 -162.326 255.877 -71.1455 255.877 -257.854 GPRESSURE: 42130500 -341.329 -73.8205 -250.346 -134.735 -208.457 54.7732 -1.02922 367.531 -246.453 PRESSAVG: 42130500 -3.46184 -39.0656 -56.0593 -39.0656 -1.18771 -63.3423 -56.0593 -63.3423 -18.2992 GPRESSAVG: 42130500 -5.45585 -40.3782 -55.9146 -39.677 -2.28257 -62.8568 -54.799 -61.2795 -18.3018 TIMING: 42130500 CPU: 10315, 0.00852434/step Wall: 10315, 0.00852433/step, 18.634 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42130500 1880.0137 10367.4725 6825.5286 80.6939 -67774.2232 -698.4296 0.0000 0.0000 21905.8353 -27413.1088 309.5624 -49318.9441 -27245.7766 309.2952 -271.9526 -265.4131 312358.8817 -7.6496 -8.6801 PRESSURE: 42131000 239.528 320.221 -114.071 320.221 260.401 415.167 -114.071 415.167 232.758 GPRESSURE: 42131000 235.515 185.359 -17.1805 172.837 363.339 382.147 -94.3927 368.507 187.834 PRESSAVG: 42131000 0.480832 -48.406 1.14825 -48.406 36.2073 14.4841 1.14825 14.4841 10.494 GPRESSAVG: 42131000 0.738307 -49.7045 3.22542 -49.2922 38.9086 11.5474 1.19406 14.7408 11.727 TIMING: 42131000 CPU: 10319.3, 0.00856087/step Wall: 10319.3, 0.00856088/step, 18.7126 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42131000 1842.7139 10387.4903 6787.1154 73.3695 -67831.5218 -482.1893 0.0000 0.0000 21798.0395 -27424.9824 308.0391 -49223.0219 -27269.5924 308.7344 244.2293 262.2294 311801.6914 15.7274 17.1246 PRESSURE: 42131500 -166.081 -247.405 387.274 -247.405 106.658 -220.606 387.274 -220.606 227.957 GPRESSURE: 42131500 -135.291 -476.269 300.738 -142.519 138.939 -297.706 375.69 -309.063 234.918 PRESSAVG: 42131500 -4.7292 -20.1427 -31.9873 -20.1427 43.6233 -31.8728 -31.9873 -31.8728 26.1611 GPRESSAVG: 42131500 -5.84327 -20.8139 -31.9897 -20.385 43.7629 -31.8661 -31.7355 -29.1131 26.4947 TIMING: 42131500 CPU: 10323.6, 0.0085411/step Wall: 10323.6, 0.0085411/step, 18.6682 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42131500 1820.3518 10257.3304 6813.0703 81.5642 -67652.5975 -558.4675 0.0000 0.0000 21892.2358 -27346.5124 309.3702 -49238.7482 -27178.9486 308.9508 56.1779 79.5220 311817.6486 21.6850 21.4715 LDB: ============= START OF LOAD BALANCING ============== 10325.8 LDB: ============== END OF LOAD BALANCING =============== 10325.8 LDB: =============== DONE WITH MIGRATION ================ 10325.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10326.1 LDB: Largest compute 952 load 0.040370 is 13.6% of average load 0.296124 LDB: Average compute 0.010187 is 3.4% of average load 0.296124 LDB: TIME 10326.1 LOAD: AVG 0.296124 MAX 0.322192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10326.1 LOAD: AVG 0.296124 MAX 0.322192 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10326.1 LOAD: AVG 0.296124 MAX 0.312129 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10326.1 LDB: =============== DONE WITH MIGRATION ================ 10326.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42132000 -32.2932 107.329 36.7281 107.329 11.4311 -78.08 36.7281 -78.08 -390.984 GPRESSURE: 42132000 26.3694 191.691 99.9208 240.096 36.5551 29.4232 115.741 -129.356 -409.102 PRESSAVG: 42132000 -18.663 40.1605 -27.8207 40.1605 38.0972 -2.70183 -27.8207 -2.70183 -16.6146 GPRESSAVG: 42132000 -17.8888 39.5477 -27.3188 40.0856 36.1512 -2.92796 -28.9166 -2.30847 -16.5142 TIMING: 42132000 CPU: 10327.8, 0.00859356/step Wall: 10327.8, 0.00859356/step, 18.7817 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42132000 1775.5891 10318.4446 6794.8402 76.8292 -67733.9302 -597.5471 0.0000 0.0000 21997.5505 -27368.2236 310.8585 -49365.7741 -27186.9548 309.1452 -137.2819 -115.3925 311933.2610 0.9399 0.5827 PRESSURE: 42132500 227.662 278.059 -140.013 278.059 -203.979 -238.459 -140.013 -238.459 300.433 GPRESSURE: 42132500 56.9978 286.985 -124.449 166.447 -18.3855 -201.312 -162.942 -133.021 308.086 PRESSAVG: 42132500 -57.9926 40.9659 -10.747 40.9659 11.5115 2.20641 -10.747 2.20641 -11.2588 GPRESSAVG: 42132500 -59.2184 42.2839 -10.3794 41.2847 13.1571 2.72945 -11.7037 2.9515 -11.5607 TIMING: 42132500 CPU: 10332.1, 0.0085803/step Wall: 10332.1, 0.0085803/step, 18.7515 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42132500 1844.3125 10279.2558 6832.6698 81.2743 -67711.4503 -521.2451 0.0000 0.0000 21953.8099 -27241.3732 310.2404 -49195.1831 -27072.5620 309.6592 108.0386 115.5661 312833.5192 -19.2466 -19.2073 PRESSURE: 42133000 89.9307 -76.817 276.576 -76.817 225.032 160.1 276.576 160.1 -325.311 GPRESSURE: 42133000 75.5671 20.6903 124.02 -32.1289 322.31 14.4239 187.498 52.7264 -336.945 PRESSAVG: 42133000 -25.6845 50.9028 10.6231 50.9028 -5.20058 9.66943 10.6231 9.66943 -33.699 GPRESSAVG: 42133000 -24.501 48.173 7.99337 52.0445 -5.80637 9.07427 10.9992 9.56636 -32.1761 TIMING: 42133000 CPU: 10336.4, 0.00852158/step Wall: 10336.4, 0.00852158/step, 18.622 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42133000 1878.4243 10343.1874 6799.8675 82.3408 -67714.6835 -498.9243 0.0000 0.0000 21917.3792 -27192.4086 309.7256 -49109.7877 -27030.4946 310.5005 -3.4495 20.3105 312992.5823 -21.5280 -20.8278 LDB: ============= START OF LOAD BALANCING ============== 10339.5 LDB: ============== END OF LOAD BALANCING =============== 10339.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10339.5 LDB: ============= START OF LOAD BALANCING ============== 10339.8 LDB: Largest compute 754 load 0.040972 is 13.8% of average load 0.296205 LDB: Average compute 0.010156 is 3.4% of average load 0.296205 LDB: TIME 10339.8 LOAD: AVG 0.296205 MAX 0.323262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10339.8 LOAD: AVG 0.296205 MAX 0.323262 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10339.8 LOAD: AVG 0.296205 MAX 0.311774 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10339.9 LDB: =============== DONE WITH MIGRATION ================ 10339.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42133500 182.099 146.422 -256.018 146.422 101.485 394.507 -256.018 394.507 -191.409 GPRESSURE: 42133500 37.1691 79.4032 -410.222 1.80088 155.881 480.344 -219.376 339.853 -110.839 PRESSAVG: 42133500 -26.7469 -28.0069 -74.4797 -28.0069 4.0255 27.6246 -74.4797 27.6246 20.3842 GPRESSAVG: 42133500 -26.8588 -27.8324 -73.4796 -25.454 2.11919 30.3652 -76.2041 28.0375 20.1949 TIMING: 42133500 CPU: 10340.7, 0.00856387/step Wall: 10340.7, 0.00856387/step, 18.7133 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42133500 1858.2391 10395.3196 6734.2154 73.5494 -67508.7738 -617.2742 0.0000 0.0000 21915.3881 -27149.3364 309.6974 -49064.7245 -26978.7734 310.1303 30.7250 27.4035 311594.0533 -0.7791 -1.5149 PRESSURE: 42134000 230.472 -29.5943 -480.27 -29.5943 130.447 -97.4617 -480.27 -97.4617 -337.405 GPRESSURE: 42134000 292.854 19.2557 -458.991 -28.0774 155.133 -140.501 -373.941 -149.811 -285.23 PRESSAVG: 42134000 -57.866 43.1444 -28.842 43.1444 19.4871 -79.914 -28.842 -79.914 -7.75786 GPRESSAVG: 42134000 -56.3474 44.0991 -29.0298 41.3198 21.0501 -83.2166 -27.6547 -78.3198 -7.87271 TIMING: 42134000 CPU: 10344.9, 0.00853562/step Wall: 10344.9, 0.00853562/step, 18.6503 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42134000 1827.4800 10396.6448 6824.6189 80.0180 -67680.6529 -656.9105 0.0000 0.0000 22004.8825 -27203.9192 310.9621 -49208.8017 -27024.8326 310.2996 7.8379 54.2522 309626.1660 -15.3789 -14.3900 PRESSURE: 42134500 -878.42 -128.926 2.78844 -128.926 -628.063 -277.794 2.78844 -277.794 -358.745 GPRESSURE: 42134500 -591.755 -77.5777 -126.096 -172.131 -735.337 -69.9992 -93.3237 -277.262 -455.448 PRESSAVG: 42134500 60.3011 -24.3168 -17.5662 -24.3168 -80.5642 9.16277 -17.5662 9.16277 -15.72 GPRESSAVG: 42134500 60.4204 -23.7576 -18.365 -26.6731 -78.389 7.91382 -18.1784 8.87512 -15.7011 TIMING: 42134500 CPU: 10349.2, 0.00845615/step Wall: 10349.2, 0.00845615/step, 18.4755 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42134500 1867.7787 10384.1121 6835.1283 79.8538 -67429.1764 -764.9061 0.0000 0.0000 21978.6798 -27048.5297 310.5918 -49027.2095 -26868.5832 311.4526 -621.7429 -594.1800 312067.6712 -11.9944 -11.2232 LDB: ============= START OF LOAD BALANCING ============== 10353.1 LDB: ============== END OF LOAD BALANCING =============== 10353.1 LDB: =============== DONE WITH MIGRATION ================ 10353.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10353.5 LDB: Largest compute 952 load 0.042959 is 14.5% of average load 0.296956 LDB: Average compute 0.010190 is 3.4% of average load 0.296956 LDB: TIME 10353.5 LOAD: AVG 0.296956 MAX 0.330747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10353.5 LOAD: AVG 0.296956 MAX 0.330747 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10353.5 LOAD: AVG 0.296956 MAX 0.313178 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10353.5 LDB: =============== DONE WITH MIGRATION ================ 10353.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42135000 WRITING COORDINATES TO RESTART FILE AT STEP 42135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42135000 -349.665 297.723 41.1119 297.723 155.795 280.743 41.1119 280.743 308.943 GPRESSURE: 42135000 -242.397 616.278 -24.204 239.847 147.751 212.34 169.411 421.051 303.677 PRESSAVG: 42135000 29.4678 -0.529447 21.1828 -0.529447 -77.6347 -39.0921 21.1828 -39.0921 -14.6079 GPRESSAVG: 42135000 27.9782 0.929736 17.6097 -0.522599 -78.424 -38.7811 22.5216 -39.7739 -14.7757 TIMING: 42135000 CPU: 10353.4, 0.00854113/step Wall: 10353.4, 0.00854113/step, 18.66 hours remaining, 3826.882812 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: 42135000 1834.0225 10436.0638 6851.2953 79.5095 -67633.1487 -643.9599 0.0000 0.0000 21991.3493 -27084.8682 310.7709 -49076.2175 -26924.6349 311.2279 38.3575 69.6771 312467.5813 -20.9249 -21.7405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42135000 PRESSURE: 42135500 -71.0782 153.771 208.575 153.771 535.305 65.3889 208.575 65.3889 -8.92089 GPRESSURE: 42135500 -43.3835 62.0197 191.896 78.1638 602.555 17.5182 229.384 -113.706 19.6797 PRESSAVG: 42135500 24.3059 7.77062 -18.6897 7.77062 13.2039 -60.8567 -18.6897 -60.8567 -54.2982 GPRESSAVG: 42135500 26.5272 6.69658 -17.2506 9.18777 13.3464 -62.0117 -17.4757 -61.8414 -55.7793 TIMING: 42135500 CPU: 10357.7, 0.00852239/step Wall: 10357.7, 0.00852239/step, 18.6179 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42135500 1872.0813 10392.2229 6832.5139 74.5096 -67838.2094 -509.5976 0.0000 0.0000 21846.7292 -27329.7500 308.7272 -49176.4792 -27166.3748 309.9274 151.7685 192.9505 311055.4674 -5.5961 -5.3019 PRESSURE: 42136000 -53.3279 -256.47 112.575 -256.47 -314.764 50.0816 112.575 50.0816 753.125 GPRESSURE: 42136000 9.89942 -189.426 -113.217 -225.912 -409.733 98.9155 31.7848 207.084 825.454 PRESSAVG: 42136000 23.7968 -29.7587 -89.0412 -29.7587 -43.4827 -20.0753 -89.0412 -20.0753 -9.21461 GPRESSAVG: 42136000 23.0562 -28.5829 -88.2098 -29.3276 -44.4141 -19.3588 -91.3373 -20.4197 -8.81821 TIMING: 42136000 CPU: 10362, 0.00851132/step Wall: 10362, 0.00851132/step, 18.5925 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42136000 1895.0492 10539.8403 6776.0375 79.3713 -67941.1113 -515.0285 0.0000 0.0000 22011.3439 -27154.4977 311.0534 -49165.8415 -26981.9805 309.7850 128.3444 141.8733 310881.3160 -9.6335 -10.0587 LDB: ============= START OF LOAD BALANCING ============== 10366.8 LDB: ============== END OF LOAD BALANCING =============== 10366.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10366.8 LDB: ============= START OF LOAD BALANCING ============== 10367.1 LDB: Largest compute 952 load 0.038266 is 12.9% of average load 0.296819 LDB: Average compute 0.010215 is 3.4% of average load 0.296819 LDB: TIME 10367.1 LOAD: AVG 0.296819 MAX 0.323267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10367.1 LOAD: AVG 0.296819 MAX 0.323267 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10367.1 LOAD: AVG 0.296819 MAX 0.312273 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10367.1 LDB: =============== DONE WITH MIGRATION ================ 10367.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42136500 -602.776 133.401 -369.256 133.401 -518.541 -48.5689 -369.256 -48.5689 43.2117 GPRESSURE: 42136500 -490.147 136.915 -374.04 188.951 -578.569 -17.9839 -241.269 -141.668 107.397 PRESSAVG: 42136500 -32.9484 -10.3199 -33.5869 -10.3199 -4.90771 -36.1577 -33.5869 -36.1577 9.57013 GPRESSAVG: 42136500 -33.2391 -12.7471 -32.7295 -11.4651 -5.74883 -36.7706 -34.6724 -35.7397 9.96124 TIMING: 42136500 CPU: 10366.3, 0.00861784/step Wall: 10366.3, 0.00861784/step, 18.824 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42136500 1915.7713 10256.1348 6832.6402 93.7995 -67768.9263 -616.0887 0.0000 0.0000 21926.3803 -27360.2888 309.8528 -49286.6691 -27181.6235 309.5845 -359.3684 -320.4398 310721.2589 -9.4287 -9.6756 PRESSURE: 42137000 32.8843 -103.854 -178.043 -103.854 66.2247 -353.629 -178.043 -353.629 -16.4855 GPRESSURE: 42137000 54.6422 2.03943 -178.612 -166.626 115.712 -412.727 -41.5263 -322.226 -72.6052 PRESSAVG: 42137000 -10.0086 25.817 -12.4453 25.817 -53.5853 -5.83519 -12.4453 -5.83519 -15.8029 GPRESSAVG: 42137000 -9.91684 27.0291 -13.222 24.4803 -54.1578 -4.52214 -12.2551 -9.07699 -13.226 TIMING: 42137000 CPU: 10370.5, 0.0085081/step Wall: 10370.5, 0.0085081/step, 18.5831 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42137000 1845.5978 10276.8514 6839.4918 87.1164 -67512.2384 -800.9385 0.0000 0.0000 22137.9592 -27126.1604 312.8427 -49264.1196 -26948.1911 309.7450 27.5412 32.5831 310580.5251 -26.4656 -25.7669 PRESSURE: 42137500 188.859 236.066 84.594 236.066 362.67 -229.269 84.594 -229.269 -154.233 GPRESSURE: 42137500 108.408 334.374 63.8256 349.676 392.1 -259.233 164.931 -207.958 -150.328 PRESSAVG: 42137500 52.5322 46.7353 -33.8286 46.7353 -42.4343 -41.1331 -33.8286 -41.1331 -15.8884 GPRESSAVG: 42137500 53.0361 48.1 -34.1675 50.1582 -42.5274 -40.5083 -32.0128 -39.7658 -15.2502 TIMING: 42137500 CPU: 10374.8, 0.00849086/step Wall: 10374.8, 0.00849086/step, 18.5443 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42137500 1838.7608 10266.3643 6853.8739 86.8945 -67463.2853 -606.5044 0.0000 0.0000 21935.1351 -27088.7610 309.9765 -49023.8961 -26917.2965 310.3111 132.4319 116.7264 311352.1591 -1.9302 -1.5805 LDB: ============= START OF LOAD BALANCING ============== 10380.4 LDB: ============== END OF LOAD BALANCING =============== 10380.4 LDB: =============== DONE WITH MIGRATION ================ 10380.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10380.8 LDB: Largest compute 952 load 0.042627 is 14.0% of average load 0.305389 LDB: Average compute 0.010222 is 3.3% of average load 0.305389 LDB: TIME 10380.8 LOAD: AVG 0.305389 MAX 0.337858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10380.8 LOAD: AVG 0.305389 MAX 0.337858 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10380.8 LOAD: AVG 0.305389 MAX 0.322088 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10380.8 LDB: =============== DONE WITH MIGRATION ================ 10380.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42138000 -422.531 68.0316 -235.797 68.0316 97.0929 -188.454 -235.797 -188.454 -397.931 GPRESSURE: 42138000 -590.416 -94.7734 -146.646 49.7728 78.5988 -133.243 -186.463 -311.332 -142.766 PRESSAVG: 42138000 24.9733 61.0824 40.1348 61.0824 2.33096 -12.8564 40.1348 -12.8564 -34.4133 GPRESSAVG: 42138000 25.4199 60.1838 37.7598 61.1255 1.93773 -14.9577 40.659 -13.6421 -35.1028 TIMING: 42138000 CPU: 10379.1, 0.00862445/step Wall: 10379.1, 0.00862445/step, 18.8348 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42138000 1877.5466 10279.2888 6860.1424 82.1538 -67251.8049 -847.1515 0.0000 0.0000 21878.1615 -27121.6632 309.1713 -48999.8247 -26955.8074 310.4768 -241.1233 -218.1943 312204.4659 -2.3697 -2.5817 PRESSURE: 42138500 97.28 136.247 29.582 136.247 164.176 176.632 29.582 176.632 -967.868 GPRESSURE: 42138500 224.622 276.606 131.357 170.764 -44.1822 288.777 326.931 262.141 -762.773 PRESSAVG: 42138500 -21.6879 61.0233 17.2862 61.0233 47.1598 -4.40083 17.2862 -4.40083 26.464 GPRESSAVG: 42138500 -22.5839 60.3895 17.6437 59.4684 46.1736 -4.56241 18.0757 -6.47689 26.596 TIMING: 42138500 CPU: 10383.4, 0.00859587/step Wall: 10383.4, 0.00859587/step, 18.7712 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42138500 1865.6671 10407.2609 6802.4925 83.3711 -67563.1564 -929.0561 0.0000 0.0000 22012.0185 -27321.4023 311.0629 -49333.4208 -27152.7855 309.8396 -235.4709 -194.1109 310122.4086 17.3120 16.7286 PRESSURE: 42139000 479.579 -49.6552 459.462 -49.6552 560.883 41.9015 459.462 41.9015 755.643 GPRESSURE: 42139000 511.192 -5.56765 430.026 -7.19266 439.053 39.2069 435.765 81.6612 798.162 PRESSAVG: 42139000 -107.86 2.24627 69.738 2.24627 40.7933 15.4039 69.738 15.4039 39.517 GPRESSAVG: 42139000 -107.853 4.18726 70.3311 2.46655 41.1281 14.3902 70.4992 17.4091 38.4097 TIMING: 42139000 CPU: 10387.7, 0.00863121/step Wall: 10387.7, 0.00863121/step, 18.8472 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42139000 1845.0032 10408.5112 6828.4591 87.7289 -67678.4977 -740.5540 0.0000 0.0000 21963.9648 -27285.3845 310.3839 -49249.3493 -27108.0006 309.4425 598.7014 582.8026 310042.8249 -9.1832 -9.4383 PRESSURE: 42139500 -131.512 -49.998 -336.554 -49.998 94.5101 -208.338 -336.554 -208.338 261.021 GPRESSURE: 42139500 -88.13 -165.334 -144.474 178.154 202.064 -263.687 -314.391 -147.87 225.251 PRESSAVG: 42139500 -17.3108 46.5758 42.2902 46.5758 29.6297 16.6162 42.2902 16.6162 -11.9787 GPRESSAVG: 42139500 -16.3947 45.9633 42.6203 46.4341 29.1063 18.4798 41.9252 16.5431 -13.6174 TIMING: 42139500 CPU: 10392, 0.00858002/step Wall: 10392, 0.00858002/step, 18.7342 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42139500 1907.6124 10251.9178 6880.9314 93.2543 -67417.7832 -732.9686 0.0000 0.0000 21863.2321 -27153.8038 308.9604 -49017.0359 -26987.5669 310.6629 74.6733 113.0619 311215.2992 0.1134 -0.3019 LDB: ============= START OF LOAD BALANCING ============== 10394.2 LDB: ============== END OF LOAD BALANCING =============== 10394.2 LDB: =============== DONE WITH MIGRATION ================ 10394.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10394.6 LDB: Largest compute 952 load 0.038598 is 13.0% of average load 0.297078 LDB: Average compute 0.010211 is 3.4% of average load 0.297078 LDB: TIME 10394.6 LOAD: AVG 0.297078 MAX 0.326751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10394.6 LOAD: AVG 0.297078 MAX 0.326751 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10394.6 LOAD: AVG 0.297078 MAX 0.313338 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10394.6 LDB: =============== DONE WITH MIGRATION ================ 10394.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42140000 WRITING COORDINATES TO RESTART FILE AT STEP 42140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42140000 27.5929 -473.663 73.1184 -473.663 -351.818 139.625 73.1184 139.625 -1.22711 GPRESSURE: 42140000 49.767 -339.223 227.368 -460.86 -177.812 152.792 137.832 142.018 -32.7555 PRESSAVG: 42140000 -0.675846 58.442 -25.4274 58.442 17.0531 42.7032 -25.4274 42.7032 11.4568 GPRESSAVG: 42140000 -3.1226 58.1234 -26.6702 57.3169 18.0056 43.3717 -24.5072 41.1922 11.4543 TIMING: 42140000 CPU: 10396.4, 0.00880439/step Wall: 10396.4, 0.00880439/step, 19.2229 hours remaining, 3826.882812 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: 42140000 1872.9518 10232.4112 6811.0377 76.2083 -67600.9895 -735.3998 0.0000 0.0000 22236.0923 -27107.6880 314.2294 -49343.7803 -26927.9924 310.7092 -108.4841 -53.6001 311797.1064 9.2780 8.7791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42140000 PRESSURE: 42140500 -232.169 222.387 -49.4034 222.387 100.266 185.365 -49.4034 185.365 -93.8046 GPRESSURE: 42140500 -148.496 114.371 -95.6341 126.956 115.937 77.8348 -34.9577 242.587 -90.821 PRESSAVG: 42140500 56.5765 43.3306 12.2707 43.3306 -2.42358 32.7848 12.2707 32.7848 3.06448 GPRESSAVG: 42140500 54.9098 43.6925 13.7868 43.087 -1.69519 32.395 9.75469 35.0337 3.6846 TIMING: 42140500 CPU: 10400.7, 0.00851887/step Wall: 10400.7, 0.00851887/step, 18.5983 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42140500 1857.8103 10296.5058 6866.1317 74.9728 -67941.7239 -490.2933 0.0000 0.0000 22098.1351 -27238.4615 312.2799 -49336.5966 -27062.3679 311.0285 -75.2361 -41.1268 309897.3093 19.0725 18.9664 PRESSURE: 42141000 285.123 279.693 59.1037 279.693 -362.819 103.295 59.1037 103.295 -627.193 GPRESSURE: 42141000 325.486 155.071 -87.2789 273.901 -365.457 243.812 -46.6895 -16.6418 -557.722 PRESSAVG: 42141000 -9.35843 -4.24105 35.0436 -4.24105 25.8204 63.7707 35.0436 63.7707 15.5649 GPRESSAVG: 42141000 -10.1514 -3.27942 34.1701 -2.84535 24.2907 63.2741 35.2691 63.5691 15.8151 TIMING: 42141000 CPU: 10405, 0.00863525/step Wall: 10405, 0.00863525/step, 18.8512 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42141000 1848.7452 10205.3750 6850.6706 91.3332 -67666.1503 -753.7405 0.0000 0.0000 21853.8391 -27569.9278 308.8276 -49423.7669 -27400.9984 309.8033 -234.9630 -199.2310 311152.5468 10.6756 9.9848 LDB: ============= START OF LOAD BALANCING ============== 10408.1 LDB: ============== END OF LOAD BALANCING =============== 10408.1 LDB: =============== DONE WITH MIGRATION ================ 10408.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10408.4 LDB: Largest compute 144 load 0.043173 is 14.5% of average load 0.297891 LDB: Average compute 0.010237 is 3.4% of average load 0.297891 LDB: TIME 10408.4 LOAD: AVG 0.297891 MAX 0.324784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10408.4 LOAD: AVG 0.297891 MAX 0.324784 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10408.4 LOAD: AVG 0.297891 MAX 0.313821 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10408.4 LDB: =============== DONE WITH MIGRATION ================ 10408.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42141500 606.838 -144.077 103.563 -144.077 177.286 59.4213 103.563 59.4213 -137.995 GPRESSURE: 42141500 523.47 -216.131 -150.128 -188.987 241.478 -188.101 174.603 79.6012 -70.4246 PRESSAVG: 42141500 -55.4108 23.1888 11.1558 23.1888 15.1914 67.6732 11.1558 67.6732 15.9625 GPRESSAVG: 42141500 -56.6408 23.5382 11.6417 22.8539 16.6062 67.6149 10.3857 69.7405 16.5711 TIMING: 42141500 CPU: 10409.3, 0.00862893/step Wall: 10409.3, 0.00862893/step, 18.8362 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42141500 1851.3822 10430.1075 6775.9947 92.2722 -67727.0913 -643.9852 0.0000 0.0000 22015.4722 -27205.8477 311.1118 -49221.3199 -27027.6523 309.6158 215.3763 231.5078 309340.7201 -8.0856 -7.8212 PRESSURE: 42142000 -139.502 -226.724 -240.482 -226.724 245.203 -171.385 -240.482 -171.385 504.69 GPRESSURE: 42142000 48.4395 -151.538 -197.985 -61.8794 185.758 -248.621 -258.526 -90.316 417.569 PRESSAVG: 42142000 -55.6586 31.286 -19.6697 31.286 33.9064 53.5116 -19.6697 53.5116 25.9981 GPRESSAVG: 42142000 -53.3118 30.7773 -19.2428 30.108 34.4812 54.8604 -21.4051 50.528 26.1667 TIMING: 42142000 CPU: 10413.6, 0.00855832/step Wall: 10413.6, 0.00855832/step, 18.6809 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42142000 1847.1137 10510.4386 6820.3167 91.9316 -67604.4875 -748.0676 0.0000 0.0000 22080.8877 -27001.8668 312.0362 -49082.7545 -26825.4568 311.3921 203.4639 217.2553 310496.8176 1.4153 2.4453 PRESSURE: 42142500 652.84 -94.257 78.6906 -94.257 518.551 132.541 78.6906 132.541 -306.277 GPRESSURE: 42142500 479.761 -37.0764 -114.176 -337.473 613.524 70.2887 178.297 89.6676 -121.933 PRESSAVG: 42142500 -24.021 8.22705 -29.4796 8.22705 36.4112 52.2404 -29.4796 52.2404 20.3725 GPRESSAVG: 42142500 -25.5939 8.13779 -29.4933 7.98708 38.9872 50.7999 -28.3385 54.1199 21.1219 TIMING: 42142500 CPU: 10417.9, 0.00858666/step Wall: 10417.9, 0.00858666/step, 18.7416 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42142500 1934.8688 10347.3723 6818.5742 94.1193 -68089.6688 -359.1766 0.0000 0.0000 22048.5765 -27205.3343 311.5796 -49253.9108 -27035.4383 311.1960 288.3711 323.7838 310167.7976 10.9209 11.5051 LDB: ============= START OF LOAD BALANCING ============== 10421.8 LDB: ============== END OF LOAD BALANCING =============== 10421.8 LDB: =============== DONE WITH MIGRATION ================ 10421.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10422.2 LDB: Largest compute 952 load 0.039157 is 13.1% of average load 0.297824 LDB: Average compute 0.010230 is 3.4% of average load 0.297824 LDB: TIME 10422.2 LOAD: AVG 0.297824 MAX 0.321114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10422.2 LOAD: AVG 0.297824 MAX 0.321114 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10422.2 LOAD: AVG 0.297824 MAX 0.313799 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10422.2 LDB: =============== DONE WITH MIGRATION ================ 10422.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42143000 -4.51655 118.961 -270.595 118.961 -81.0025 -578.773 -270.595 -578.773 -748.779 GPRESSURE: 42143000 -122.963 171.127 -280.762 136.199 -42.0948 -377.654 -192.328 -341.293 -620.558 PRESSAVG: 42143000 -15.5548 1.65658 -34.94 1.65658 2.13199 -9.79369 -34.94 -9.79369 -27.4902 GPRESSAVG: 42143000 -15.8449 1.73869 -35.8677 2.90045 0.518116 -11.0069 -34.2638 -12.4254 -28.177 TIMING: 42143000 CPU: 10422.2, 0.00861626/step Wall: 10422.2, 0.00861626/step, 18.805 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42143000 1844.6347 10232.9352 6838.1072 83.6218 -67746.1651 -668.8252 0.0000 0.0000 21905.8790 -27509.8123 309.5630 -49415.6913 -27336.5334 310.0738 -278.0994 -261.8721 310468.6273 -13.6377 -14.5013 PRESSURE: 42143500 -275.598 -221.073 82.815 -221.073 -472.339 358.982 82.815 358.982 -481.03 GPRESSURE: 42143500 -295.74 -189.67 24.0362 -105.297 -389.328 380.298 128.18 342.216 -402.898 PRESSAVG: 42143500 72.0965 1.70314 18.9277 1.70314 -20.9647 62.1483 18.9277 62.1483 -43.8161 GPRESSAVG: 42143500 71.7193 -0.875624 19.1064 3.47554 -20.9609 61.68 18.6593 63.7728 -43.2846 TIMING: 42143500 CPU: 10426.4, 0.00854881/step Wall: 10426.4, 0.00854881/step, 18.6566 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42143500 1828.0539 10283.9589 6842.2445 77.7638 -67512.2924 -824.6909 0.0000 0.0000 22007.8436 -27297.1186 311.0040 -49304.9622 -27119.7465 310.2449 -409.6558 -362.6551 310424.7284 2.4386 2.4913 PRESSURE: 42144000 -345.142 -360.15 299.726 -360.15 80.9238 123.633 299.726 123.633 -238.805 GPRESSURE: 42144000 -82.0764 -263.532 254.638 -365.129 -42.2028 124.865 493.197 248.536 -306.4 PRESSAVG: 42144000 34.1351 17.4231 -39.085 17.4231 -40.1538 -21.6213 -39.085 -21.6213 -16.724 GPRESSAVG: 42144000 36.3889 19.2229 -38.9549 17.9174 -39.9962 -24.3217 -39.1603 -21.7515 -19.3807 TIMING: 42144000 CPU: 10430.7, 0.00858631/step Wall: 10430.7, 0.00858632/step, 18.7372 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42144000 1937.3759 10408.1709 6811.6733 70.0332 -67892.9659 -776.4229 0.0000 0.0000 22046.8071 -27395.3284 311.5546 -49442.1355 -27240.2235 310.1002 -167.6744 -143.5597 309522.2469 -7.5809 -7.6627 LDB: ============= START OF LOAD BALANCING ============== 10435.5 LDB: ============== END OF LOAD BALANCING =============== 10435.5 LDB: =============== DONE WITH MIGRATION ================ 10435.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10435.9 LDB: Largest compute 140 load 0.041263 is 13.9% of average load 0.297573 LDB: Average compute 0.010215 is 3.4% of average load 0.297573 LDB: TIME 10435.9 LOAD: AVG 0.297573 MAX 0.330673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10435.9 LOAD: AVG 0.297573 MAX 0.330673 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10435.9 LOAD: AVG 0.297573 MAX 0.313816 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10435.9 LDB: =============== DONE WITH MIGRATION ================ 10435.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42144500 -325.051 -72.3812 -408.496 -72.3812 13.7663 -142.989 -408.496 -142.989 59.7935 GPRESSURE: 42144500 -250.583 -115.718 -370.558 213.203 -15.2586 -217.192 -659.881 -43.7817 91.1626 PRESSAVG: 42144500 66.581 21.6441 69.1821 21.6441 -56.512 -36.4597 69.1821 -36.4597 13.9967 GPRESSAVG: 42144500 66.9296 22.3028 69.7131 20.0552 -56.5628 -35.5608 69.5692 -36.6231 14.3149 TIMING: 42144500 CPU: 10435.1, 0.00864334/step Wall: 10435.1, 0.00864334/step, 18.8605 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42144500 1870.3848 10380.1463 6812.3981 83.5398 -67795.8769 -550.3863 0.0000 0.0000 22161.2604 -27038.5337 313.1720 -49199.7941 -26873.8941 310.6716 -83.8305 -58.2262 310527.3393 8.0219 8.2272 WRITING COORDINATES TO DCD FILE AT STEP 42145000 WRITING COORDINATES TO RESTART FILE AT STEP 42145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42145000 403.757 -19.1511 118.245 -19.1511 587.667 -22.0856 118.245 -22.0856 153.292 GPRESSURE: 42145000 374.003 -191.812 208.48 -9.40723 477.984 -1.47024 120.822 215.645 272.114 PRESSAVG: 42145000 -0.792619 18.9079 13.6611 18.9079 35.8801 3.66518 13.6611 3.66518 -12.8703 GPRESSAVG: 42145000 -1.9599 18.126 13.466 20.804 35.2115 2.71426 15.9057 4.06255 -10.8385 TIMING: 42145000 CPU: 10439.4, 0.0087562/step Wall: 10439.4, 0.0087562/step, 19.1055 hours remaining, 3826.882812 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: 42145000 1835.3177 10465.8792 6794.8617 83.4451 -67886.4283 -569.1948 0.0000 0.0000 22173.2635 -27102.8560 313.3416 -49276.1195 -26924.2685 311.6009 381.5721 374.7005 311321.2791 7.4057 7.4710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42145000 PRESSURE: 42145500 89.567 -139.055 -78.9412 -139.055 83.6937 200.877 -78.9412 200.877 215.915 GPRESSURE: 42145500 162.41 -316.203 161.976 -139.321 81.0279 77.1776 167.731 -66.4011 312.123 PRESSAVG: 42145500 61.6488 42.2583 -12.6396 42.2583 -26.0679 51.421 -12.6396 51.421 3.6418 GPRESSAVG: 42145500 61.7066 42.2853 -11.9604 42.3181 -26.2049 49.5556 -12.3998 51.2022 4.61962 TIMING: 42145500 CPU: 10443.7, 0.00852686/step Wall: 10443.7, 0.00852686/step, 18.604 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42145500 1896.3135 10562.3571 6836.9912 78.8386 -67912.0864 -630.1137 0.0000 0.0000 21839.0070 -27328.6927 308.6180 -49167.6997 -27167.2106 310.3293 129.7252 185.1867 309652.3008 13.0742 13.3738 LDB: ============= START OF LOAD BALANCING ============== 10449.4 LDB: ============== END OF LOAD BALANCING =============== 10449.4 LDB: =============== DONE WITH MIGRATION ================ 10449.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10449.7 LDB: Largest compute 1466 load 0.041294 is 13.6% of average load 0.303129 LDB: Average compute 0.010279 is 3.4% of average load 0.303129 LDB: TIME 10449.7 LOAD: AVG 0.303129 MAX 0.337697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10449.7 LOAD: AVG 0.303129 MAX 0.337697 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10449.7 LOAD: AVG 0.303129 MAX 0.319594 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10449.7 LDB: =============== DONE WITH MIGRATION ================ 10449.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42146000 -289.036 -108.625 22.0181 -108.625 79.2224 215.337 22.0181 215.337 240.39 GPRESSURE: 42146000 -205.209 -54.8972 -15.4677 -30.6179 87.451 114.41 151.619 149.573 211.102 PRESSAVG: 42146000 56.2758 -16.6406 17.0898 -16.6406 -47.5539 32.5704 17.0898 32.5704 27.9019 GPRESSAVG: 42146000 56.3032 -17.1763 18.9626 -18.5409 -47.0563 34.3114 16.504 32.0783 27.234 TIMING: 42146000 CPU: 10448, 0.0086593/step Wall: 10448, 0.00865929/step, 18.8917 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42146000 1955.3419 10363.3451 6888.1229 74.9817 -67940.9625 -607.2710 0.0000 0.0000 21950.6740 -27315.7678 310.1961 -49266.4419 -27141.5595 311.0729 10.1919 31.1144 309898.5366 12.2080 12.1603 PRESSURE: 42146500 44.2744 232.128 379.731 232.128 386.021 76.6136 379.731 76.6136 161.785 GPRESSURE: 42146500 -79.4872 194.552 347.562 86.625 446.169 20.862 425.472 49.2205 234.079 PRESSAVG: 42146500 6.91834 34.0374 60.3735 34.0374 -46.2007 16.9717 60.3735 16.9717 -30.0037 GPRESSAVG: 42146500 7.36528 31.6289 60.0943 32.8884 -46.7227 15.5919 60.2499 16.1448 -30.0944 TIMING: 42146500 CPU: 10452.3, 0.00846371/step Wall: 10452.3, 0.00846371/step, 18.4638 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42146500 1850.5941 10277.1615 6816.0483 78.7721 -67810.5480 -578.8193 0.0000 0.0000 21879.9711 -27486.8202 309.1969 -49366.7913 -27314.8394 309.3732 197.3603 200.2535 310744.2837 -23.0953 -23.1506 PRESSURE: 42147000 90.239 96.4064 50.5702 96.4064 392.777 32.4887 50.5702 32.4887 -562.943 GPRESSURE: 42147000 164.359 25.28 183.333 296.292 291.685 265.134 79.2306 -32.085 -447.528 PRESSAVG: 42147000 -17.6621 30.6199 -39.4129 30.6199 -24.9765 28.3138 -39.4129 28.3138 47.9446 GPRESSAVG: 42147000 -16.5301 29.8078 -39.5528 30.7543 -25.9591 29.9201 -37.9341 28.0577 48.5205 TIMING: 42147000 CPU: 10456.6, 0.00860693/step Wall: 10456.6, 0.00860693/step, 18.7751 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42147000 1792.4347 10448.8962 6777.7467 84.1423 -67833.5542 -550.7317 0.0000 0.0000 21807.2739 -27473.7921 308.1696 -49281.0661 -27303.9670 309.3763 -26.6422 2.8386 311974.8722 1.7687 2.0104 PRESSURE: 42147500 -34.018 -368.068 -459.93 -368.068 141.797 -246.925 -459.93 -246.925 139.013 GPRESSURE: 42147500 95.0516 -439.472 -348.193 -243.168 123.172 -345.121 -423.191 -196.847 74.3363 PRESSAVG: 42147500 -10.012 -27.7359 36.668 -27.7359 -39.9871 55.7752 36.668 55.7752 0.566957 GPRESSAVG: 42147500 -9.74756 -27.237 40.5753 -29.3649 -40.8781 54.6847 35.6256 57.2894 -0.935914 TIMING: 42147500 CPU: 10460.8, 0.00857782/step Wall: 10460.8, 0.00857782/step, 18.7104 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42147500 1846.8437 10364.3149 6831.9330 85.8285 -67607.3472 -713.9996 0.0000 0.0000 21891.6920 -27300.7348 309.3626 -49192.4268 -27132.5030 309.8874 82.2639 97.5200 311607.1621 -16.4774 -17.1872 LDB: ============= START OF LOAD BALANCING ============== 10463.1 LDB: ============== END OF LOAD BALANCING =============== 10463.1 LDB: =============== DONE WITH MIGRATION ================ 10463.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10463.4 LDB: Largest compute 952 load 0.041934 is 14.1% of average load 0.297182 LDB: Average compute 0.010199 is 3.4% of average load 0.297182 LDB: TIME 10463.4 LOAD: AVG 0.297182 MAX 0.321563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10463.4 LOAD: AVG 0.297182 MAX 0.321563 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10463.4 LOAD: AVG 0.297182 MAX 0.313434 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10463.4 LDB: =============== DONE WITH MIGRATION ================ 10463.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42148000 -693.439 -368.412 -144.208 -368.412 101.931 -232.732 -144.208 -232.732 -113.091 GPRESSURE: 42148000 -490.483 -314.088 43.7245 -358.987 -38.503 -249.933 -227.162 -169.331 -72.2646 PRESSAVG: 42148000 -43.3206 13.2649 -41.5567 13.2649 -1.5307 41.8049 -41.5567 41.8049 -10.1252 GPRESSAVG: 42148000 -43.1688 14.7957 -42.6774 15.8746 -2.42357 42.0015 -39.9822 42.0416 -10.0812 TIMING: 42148000 CPU: 10465.1, 0.0085167/step Wall: 10465.1, 0.0085167/step, 18.5759 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42148000 1905.5927 10304.5619 6843.0667 83.8026 -67799.8314 -559.8862 0.0000 0.0000 21946.9696 -27275.7242 310.1437 -49222.6938 -27106.5184 309.7152 -234.8664 -200.4168 311247.0610 -18.3255 -18.5579 PRESSURE: 42148500 552.915 -7.72779 -150.539 -7.72779 -27.8389 147.232 -150.539 147.232 -439.397 GPRESSURE: 42148500 470.15 139.544 25.7461 -53.2479 -12.5391 17.483 -219.207 375.018 -328.589 PRESSAVG: 42148500 1.37588 -7.86052 -47.3338 -7.86052 -80.2556 18.1114 -47.3338 18.1114 -19.7378 GPRESSAVG: 42148500 0.256047 -8.40119 -47.2171 -8.6759 -78.4617 19.168 -44.7674 17.1452 -19.86 TIMING: 42148500 CPU: 10469.4, 0.00857206/step Wall: 10469.4, 0.00857206/step, 18.6954 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42148500 1834.4181 10233.8003 6900.8397 83.6478 -67871.4155 -506.8268 0.0000 0.0000 22068.8959 -27256.6404 311.8667 -49325.5364 -27076.1547 310.2597 28.5599 43.0071 310153.5207 -32.8725 -32.6885 PRESSURE: 42149000 -376.703 -109.973 -64.523 -109.973 -220.837 -394.438 -64.523 -394.438 -288.428 GPRESSURE: 42149000 -411.248 -145.45 -10.1966 -230.526 -66.8241 -489.365 -61.9725 -260.396 -414.196 PRESSAVG: 42149000 34.6499 -13.4064 2.15693 -13.4064 -17.3351 22.3085 2.15693 22.3085 -9.13811 GPRESSAVG: 42149000 37.0298 -13.6686 4.53798 -13.9456 -17.1639 23.6551 2.93154 22.0405 -9.35731 TIMING: 42149000 CPU: 10473.7, 0.00859157/step Wall: 10473.7, 0.00859157/step, 18.7368 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42149000 1914.5107 10356.4843 6812.6046 79.6464 -67736.0669 -644.6508 0.0000 0.0000 21855.9336 -27361.5381 308.8572 -49217.4717 -27180.9315 310.0619 -295.3226 -297.4226 311158.9467 2.7256 3.5029 LDB: ============= START OF LOAD BALANCING ============== 10476.8 LDB: ============== END OF LOAD BALANCING =============== 10476.8 LDB: =============== DONE WITH MIGRATION ================ 10476.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10477.1 LDB: Largest compute 952 load 0.040937 is 13.8% of average load 0.295844 LDB: Average compute 0.010185 is 3.4% of average load 0.295844 LDB: TIME 10477.1 LOAD: AVG 0.295844 MAX 0.328204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10477.1 LOAD: AVG 0.295844 MAX 0.328204 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10477.1 LOAD: AVG 0.295844 MAX 0.311841 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10477.1 LDB: =============== DONE WITH MIGRATION ================ 10477.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42149500 44.5747 -45.6219 -133.838 -45.6219 -162.053 -237.05 -133.838 -237.05 -368.16 GPRESSURE: 42149500 -17.4406 -44.0398 45.573 3.01745 -129.956 -197.635 -167.436 -252.748 -283.78 PRESSAVG: 42149500 -45.3299 20.4643 -35.8111 20.4643 83.1911 -30.9144 -35.8111 -30.9144 5.3519 GPRESSAVG: 42149500 -45.374 21.5831 -34.4505 19.9189 84.6254 -32.8862 -36.5321 -29.1027 6.68182 TIMING: 42149500 CPU: 10477.9, 0.00847833/step Wall: 10477.9, 0.00847832/step, 18.4886 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42149500 1855.9248 10196.3121 6822.4638 95.0193 -67546.2411 -723.8275 0.0000 0.0000 21902.0499 -27398.2988 309.5089 -49300.3487 -27230.6687 309.6239 -161.8796 -143.7255 311511.1580 14.4044 15.3111 WRITING COORDINATES TO DCD FILE AT STEP 42150000 WRITING COORDINATES TO RESTART FILE AT STEP 42150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42150000 36.8382 -125.363 394.536 -125.363 335.352 179.051 394.536 179.051 62.8747 GPRESSURE: 42150000 121.363 -83.498 240.432 -156.804 381.192 49.7841 554.297 170.104 -39.9219 PRESSAVG: 42150000 54.104 -47.6009 -36.007 -47.6009 2.25224 2.40526 -36.007 2.40526 -5.20096 GPRESSAVG: 42150000 53.2804 -49.3229 -37.5154 -45.5078 1.89924 1.88478 -34.4037 0.723346 -6.62578 TIMING: 42150000 CPU: 10482.2, 0.0086018/step Wall: 10482.2, 0.00860181/step, 18.7567 hours remaining, 3826.882812 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: 42150000 1879.0633 10321.2112 6760.1548 67.3811 -67669.7708 -533.1446 0.0000 0.0000 21958.8650 -27216.2399 310.3118 -49175.1050 -27040.4546 309.5526 145.0216 154.2110 311739.9678 17.0517 16.1846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42150000 PRESSURE: 42150500 7.00034 99.4185 249.839 99.4185 -73.7438 19.8508 249.839 19.8508 64.8721 GPRESSURE: 42150500 -147.282 110.201 201.363 147.597 35.1336 37.1123 245.18 113.949 104.583 PRESSAVG: 42150500 60.0973 -30.0292 5.88112 -30.0292 0.700346 -32.5942 5.88112 -32.5942 0.26975 GPRESSAVG: 42150500 59.3792 -28.8747 6.95172 -28.6147 0.617038 -32.3292 5.30118 -31.7704 1.06862 TIMING: 42150500 CPU: 10486.5, 0.00856087/step Wall: 10486.5, 0.00856086/step, 18.6663 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42150500 1900.0917 10423.5110 6772.2651 92.1816 -67607.4539 -765.9288 0.0000 0.0000 21878.4180 -27306.9154 309.1750 -49185.3334 -27138.1502 309.8683 -0.6238 -2.5216 311161.7736 20.3558 20.3549 LDB: ============= START OF LOAD BALANCING ============== 10490.5 LDB: ============== END OF LOAD BALANCING =============== 10490.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10490.5 LDB: ============= START OF LOAD BALANCING ============== 10490.8 LDB: Largest compute 2960 load 0.042095 is 13.9% of average load 0.302004 LDB: Average compute 0.010241 is 3.4% of average load 0.302004 LDB: TIME 10490.8 LOAD: AVG 0.302004 MAX 0.329346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10490.8 LOAD: AVG 0.302004 MAX 0.329346 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10490.8 LOAD: AVG 0.302004 MAX 0.318413 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10490.8 LDB: =============== DONE WITH MIGRATION ================ 10490.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42151000 48.995 309.158 -454.178 309.158 -448.432 302.512 -454.178 302.512 -11.1327 GPRESSURE: 42151000 -37.9727 330.868 -356.161 311.184 -312.142 416.81 -292.678 343.988 11.6316 PRESSAVG: 42151000 36.7955 -3.15435 34.479 -3.15435 -85.2492 -1.18715 34.479 -1.18715 -23.8923 GPRESSAVG: 42151000 36.7237 -1.9251 35.3784 -4.63386 -84.6237 0.237293 33.244 1.03636 -23.715 TIMING: 42151000 CPU: 10490.8, 0.00866877/step Wall: 10490.8, 0.00866877/step, 18.9003 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42151000 1862.7352 10238.8239 6810.3001 88.9727 -67587.9952 -710.9982 0.0000 0.0000 21904.7578 -27393.4036 309.5472 -49298.1614 -27214.4287 309.8529 -136.8566 -112.8278 311580.2383 -24.1153 -23.8717 PRESSURE: 42151500 -159.245 256.333 -83.4477 256.333 -400.424 128.355 -83.4477 128.355 -772.261 GPRESSURE: 42151500 -162.322 237.298 59.3759 373.357 -326.1 160.183 114.58 242.373 -688.628 PRESSAVG: 42151500 34.9299 14.9545 20.6392 14.9545 -87.8035 3.36206 20.6392 3.36206 18.6921 GPRESSAVG: 42151500 36.5345 14.5628 20.5336 14.3073 -85.9385 1.93399 22.0474 2.29608 16.7937 TIMING: 42151500 CPU: 10495.1, 0.00854404/step Wall: 10495.1, 0.00854404/step, 18.6272 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42151500 1888.6056 10328.0370 6767.7514 76.7378 -67699.1821 -642.8175 0.0000 0.0000 21940.9963 -27339.8714 310.0593 -49280.8677 -27155.8143 309.6176 -443.9769 -392.3501 311307.0116 -11.3938 -10.8701 PRESSURE: 42152000 137.944 -169.77 -31.2617 -169.77 193.568 -22.5799 -31.2617 -22.5799 485.924 GPRESSURE: 42152000 238.327 -175.7 76.0352 -95.425 79.9899 20.3146 -89.1864 -280.504 550.868 PRESSAVG: 42152000 57.195 -20.4382 30.0004 -20.4382 -70.7868 10.5167 30.0004 10.5167 16.4204 GPRESSAVG: 42152000 56.9008 -20.4987 31.1103 -20.471 -69.3486 9.39689 30.3315 8.62656 18.0419 TIMING: 42152000 CPU: 10499.4, 0.00854035/step Wall: 10499.4, 0.00854036/step, 18.618 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42152000 1869.3952 10238.3861 6848.5058 83.2398 -67872.7915 -477.9046 0.0000 0.0000 21940.6110 -27370.5581 310.0539 -49311.1691 -27195.2680 309.7668 272.4788 289.7285 312199.7327 0.9429 1.8647 LDB: ============= START OF LOAD BALANCING ============== 10504.1 LDB: ============== END OF LOAD BALANCING =============== 10504.1 LDB: =============== DONE WITH MIGRATION ================ 10504.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10504.5 LDB: Largest compute 3244 load 0.040832 is 13.4% of average load 0.304320 LDB: Average compute 0.010242 is 3.4% of average load 0.304320 LDB: TIME 10504.5 LOAD: AVG 0.30432 MAX 0.329182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10504.5 LOAD: AVG 0.30432 MAX 0.329182 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10504.5 LOAD: AVG 0.30432 MAX 0.32014 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10504.5 LDB: =============== DONE WITH MIGRATION ================ 10504.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42152500 -54.239 170.302 -201.713 170.302 -352.399 -109.322 -201.713 -109.322 -63.3111 GPRESSURE: 42152500 -97.0895 131.868 -177.6 2.59585 -305.617 -159.242 -163.122 50.6953 -26.2887 PRESSAVG: 42152500 -5.09751 -7.91363 46.0878 -7.91363 19.9457 -6.52742 46.0878 -6.52742 40.0055 GPRESSAVG: 42152500 -4.39421 -7.44751 46.8126 -5.5394 19.9508 -4.42222 45.2388 -6.99203 40.8297 TIMING: 42152500 CPU: 10503.6, 0.00850042/step Wall: 10503.6, 0.00850042/step, 18.5297 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42152500 1855.0607 10450.6324 6842.2005 93.8417 -67932.7190 -474.3583 0.0000 0.0000 21961.1142 -27204.2278 310.3436 -49165.3420 -27031.8145 309.9982 -156.6498 -142.9984 312445.3682 18.2846 18.7954 PRESSURE: 42153000 56.9712 101.955 348.374 101.955 367.471 229.127 348.374 229.127 -123.59 GPRESSURE: 42153000 -4.35897 40.6219 333.445 81.741 168.316 121.649 348.773 391.258 157.543 PRESSAVG: 42153000 -57.7729 53.7409 -19.479 53.7409 50.9576 8.33368 -19.479 8.33368 -17.8929 GPRESSAVG: 42153000 -57.9318 53.3454 -19.4229 54.2406 53.1921 8.78735 -20.8252 8.80118 -17.4771 TIMING: 42153000 CPU: 10507.9, 0.00855951/step Wall: 10507.9, 0.00855951/step, 18.6574 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42153000 1809.8932 10293.9963 6867.9314 64.0936 -67645.2007 -692.7114 0.0000 0.0000 21965.8457 -27336.1519 310.4105 -49301.9976 -27151.8077 309.9979 100.2843 107.1664 311057.7619 -8.2361 -7.4056 PRESSURE: 42153500 -255.454 -190.876 -26.2366 -190.876 15.2909 87.4999 -26.2366 87.4999 126.257 GPRESSURE: 42153500 -121.502 -53.0115 -123.134 -126.368 -58.7805 -123.035 -77.3726 124.928 108.024 PRESSAVG: 42153500 0.141802 -10.2601 31.2996 -10.2601 44.4057 9.57198 31.2996 9.57198 -8.28372 GPRESSAVG: 42153500 2.48699 -9.99349 32.0767 -8.87073 43.7478 9.79694 30.3546 10.2472 -7.9877 TIMING: 42153500 CPU: 10512.2, 0.00859187/step Wall: 10512.2, 0.00859187/step, 18.7267 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42153500 1907.8662 10324.5004 6802.9703 77.1308 -67987.0229 -547.4409 0.0000 0.0000 21929.6610 -27492.3351 309.8991 -49421.9961 -27313.7032 309.6554 -37.9686 -24.0861 310816.3515 12.0879 12.7490 LDB: ============= START OF LOAD BALANCING ============== 10517.9 LDB: ============== END OF LOAD BALANCING =============== 10517.9 LDB: =============== DONE WITH MIGRATION ================ 10517.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10518.2 LDB: Largest compute 127 load 0.040164 is 13.1% of average load 0.305437 LDB: Average compute 0.010232 is 3.3% of average load 0.305437 LDB: TIME 10518.2 LOAD: AVG 0.305437 MAX 0.329935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10518.2 LOAD: AVG 0.305437 MAX 0.329935 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10518.2 LOAD: AVG 0.305437 MAX 0.321783 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10518.2 LDB: =============== DONE WITH MIGRATION ================ 10518.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42154000 291.022 -53.791 -383.937 -53.791 -390.541 200.451 -383.937 200.451 -481.891 GPRESSURE: 42154000 239.738 -9.44677 -362.979 71.6362 -350.236 131.669 -411.031 326.114 -399.842 PRESSAVG: 42154000 -46.613 39.8816 -55.8669 39.8816 74.4005 56.3803 -55.8669 56.3803 28.4437 GPRESSAVG: 42154000 -46.8107 39.6197 -56.0594 39.9798 75.58 57.5672 -56.0498 55.6794 29.8955 TIMING: 42154000 CPU: 10516.5, 0.00860636/step Wall: 10516.5, 0.00860636/step, 18.7571 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42154000 1840.4948 10217.1765 6818.8552 87.0538 -67597.7059 -702.7662 0.0000 0.0000 21800.8051 -27536.0868 308.0782 -49336.8918 -27360.1615 308.9640 -193.8035 -170.1131 311156.7596 18.7437 19.5550 PRESSURE: 42154500 336.177 152.712 161.918 152.712 -120.956 137.868 161.918 137.868 836.158 GPRESSURE: 42154500 278.953 -68.5934 20.8192 -28.2921 40.0901 188.968 178.439 49.7369 764.643 PRESSAVG: 42154500 -31.7983 8.66047 -81.3066 8.66047 11.7268 0.427774 -81.3066 0.427774 -2.26343 GPRESSAVG: 42154500 -29.3269 8.35295 -82.0594 7.24305 11.4217 2.304 -78.0515 2.13686 -2.56835 TIMING: 42154500 CPU: 10520.8, 0.00851283/step Wall: 10520.8, 0.00851283/step, 18.552 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42154500 1847.9550 10371.3141 6781.0558 84.8705 -67882.7775 -600.5307 0.0000 0.0000 21880.8575 -27517.2555 309.2094 -49398.1130 -27343.4564 309.2323 350.4596 361.2287 311075.1639 -7.4450 -6.8245 WRITING COORDINATES TO DCD FILE AT STEP 42155000 WRITING COORDINATES TO RESTART FILE AT STEP 42155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42155000 -642.932 -288.474 33.3104 -288.474 -56.5513 -182.546 33.3104 -182.546 -32.3645 GPRESSURE: 42155000 -537.417 -95.9314 83.1078 -309.518 -156.105 -38.164 -213.825 -116.209 -39.3617 PRESSAVG: 42155000 -12.5018 -20.8747 -51.0035 -20.8747 -29.2007 6.52462 -51.0035 6.52462 8.73926 GPRESSAVG: 42155000 -13.1116 -18.5391 -49.9919 -21.5616 -27.8233 7.09603 -54.5154 8.25776 7.6411 TIMING: 42155000 CPU: 10525, 0.0085442/step Wall: 10525, 0.00854419/step, 18.6192 hours remaining, 3826.882812 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: 42155000 1897.3743 10433.6611 6835.7983 75.2747 -67571.9522 -749.4704 0.0000 0.0000 21798.9420 -27280.3723 308.0519 -49079.3143 -27114.2780 309.2519 -243.9493 -244.2944 310249.9269 -10.9877 -11.0979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42155000 PRESSURE: 42155500 -231.358 -169.645 -46.5748 -169.645 113.725 -202.896 -46.5748 -202.896 259.739 GPRESSURE: 42155500 -276.875 -120.056 -54.4372 -102.172 175.443 -150.661 -99.3352 -98.6975 199.888 PRESSAVG: 42155500 12.6426 6.68827 24.3502 6.68827 0.405986 -27.8143 24.3502 -27.8143 15.0189 GPRESSAVG: 42155500 12.6264 3.87578 23.3315 7.40288 -0.186877 -26.5338 20.818 -27.0959 13.3754 TIMING: 42155500 CPU: 10529.3, 0.00848311/step Wall: 10529.3, 0.00848311/step, 18.4849 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42155500 1833.1155 10390.7539 6830.3729 88.4314 -67639.7154 -708.4169 0.0000 0.0000 21931.3943 -27274.0643 309.9236 -49205.4586 -27096.8314 310.5289 47.3686 32.8186 311740.4030 9.3558 8.6050 LDB: ============= START OF LOAD BALANCING ============== 10531.5 LDB: ============== END OF LOAD BALANCING =============== 10531.5 LDB: =============== DONE WITH MIGRATION ================ 10531.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10531.9 LDB: Largest compute 144 load 0.039951 is 13.2% of average load 0.303638 LDB: Average compute 0.010228 is 3.4% of average load 0.303638 LDB: TIME 10531.9 LOAD: AVG 0.303638 MAX 0.332829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10531.9 LOAD: AVG 0.303638 MAX 0.332829 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10531.9 LOAD: AVG 0.303638 MAX 0.320014 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10531.9 LDB: =============== DONE WITH MIGRATION ================ 10531.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42156000 238.58 284.498 61.0233 284.498 81.6251 -19.5633 61.0233 -19.5633 -520.202 GPRESSURE: 42156000 176.544 222.508 10.574 291.735 199.736 158.391 98.0751 44.5683 -509.546 PRESSAVG: 42156000 -0.989469 -44.4621 -17.63 -44.4621 -84.5274 -23.888 -17.63 -23.888 -12.1196 GPRESSAVG: 42156000 -1.30603 -43.2359 -18.3795 -46.0316 -85.927 -23.5133 -18.7334 -25.4065 -11.4613 TIMING: 42156000 CPU: 10533.6, 0.0085778/step Wall: 10533.6, 0.0085778/step, 18.6901 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42156000 1855.9387 10364.9976 6822.1212 73.4099 -68070.4369 -468.2673 0.0000 0.0000 21772.0028 -27650.2339 307.6712 -49422.2367 -27481.7133 309.4654 -66.6655 -44.4216 309640.1148 -32.5455 -32.8981 PRESSURE: 42156500 205.628 -558.878 -131.809 -558.878 -139.498 -130.852 -131.809 -130.852 -166.042 GPRESSURE: 42156500 108.491 -476.964 -214.607 -379.992 -72.2542 -113.331 -64.4042 -86.5516 -58.8066 PRESSAVG: 42156500 49.763 14.2407 -57.1507 14.2407 -6.79648 27.6343 -57.1507 27.6343 19.3838 GPRESSAVG: 42156500 49.3604 14.1389 -55.856 15.5858 -4.47893 27.6043 -55.5584 27.634 17.9301 TIMING: 42156500 CPU: 10537.9, 0.00858141/step Wall: 10537.9, 0.00858141/step, 18.6968 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42156500 1819.9545 10373.2599 6803.3811 79.5322 -67742.3682 -754.8639 0.0000 0.0000 21937.1508 -27483.9535 310.0050 -49421.1043 -27311.5224 309.0877 -33.3040 -7.5233 309269.1276 20.7834 20.9372 PRESSURE: 42157000 180.273 379.889 -194.608 379.889 -81.6937 7.96212 -194.608 7.96212 97.0498 GPRESSURE: 42157000 302.815 310.824 -149.34 266.453 -103.301 31.9948 -154.046 -88.0633 34.9284 PRESSAVG: 42157000 20.1642 -14.801 -45.0295 -14.801 -33.8021 -5.39806 -45.0295 -5.39806 -2.71489 GPRESSAVG: 42157000 20.3349 -16.2871 -44.4132 -15.0153 -32.9434 -5.69313 -47.2835 -5.0771 -2.06931 TIMING: 42157000 CPU: 10542.2, 0.00858278/step Wall: 10542.2, 0.00858278/step, 18.6985 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42157000 1842.9087 10368.7582 6808.9291 91.2379 -67662.6650 -779.6094 0.0000 0.0000 21937.7586 -27392.6819 310.0135 -49330.4405 -27218.6865 310.1513 65.2098 78.1474 310563.7930 -5.4509 -4.8926 LDB: ============= START OF LOAD BALANCING ============== 10545.3 LDB: ============== END OF LOAD BALANCING =============== 10545.3 LDB: =============== DONE WITH MIGRATION ================ 10545.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10545.6 LDB: Largest compute 952 load 0.040706 is 13.7% of average load 0.297018 LDB: Average compute 0.010242 is 3.4% of average load 0.297018 LDB: TIME 10545.6 LOAD: AVG 0.297018 MAX 0.328572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10545.6 LOAD: AVG 0.297018 MAX 0.328572 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10545.6 LOAD: AVG 0.297018 MAX 0.312154 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10545.6 LDB: =============== DONE WITH MIGRATION ================ 10545.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42157500 -623.89 269.254 252.911 269.254 -551.426 171.876 252.911 171.876 -621.06 GPRESSURE: 42157500 -474.28 251.01 136.283 216.115 -598.945 126.893 225.519 13.3826 -635.262 PRESSAVG: 42157500 28.3844 -21.929 -53.0142 -21.929 17.1911 -10.7433 -53.0142 -10.7433 16.949 GPRESSAVG: 42157500 29.5505 -19.0445 -54.286 -23.986 16.1125 -11.6005 -53.533 -10.7426 16.6626 TIMING: 42157500 CPU: 10546.5, 0.00861346/step Wall: 10546.5, 0.00861346/step, 18.7642 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42157500 1915.7079 10380.9817 6781.8063 84.1831 -67946.7124 -703.3586 0.0000 0.0000 21992.4183 -27494.9736 310.7860 -49487.3920 -27322.5860 310.4095 -598.7919 -569.4957 310886.5117 20.8415 20.7752 PRESSURE: 42158000 96.2548 -134.71 -370.511 -134.71 5.85439 204.939 -370.511 204.939 -608.265 GPRESSURE: 42158000 140.065 -183.782 -274.513 -45.0321 18.6424 195.005 -257.863 316.471 -596.618 PRESSAVG: 42158000 -18.6949 19.6818 51.3431 19.6818 22.8779 4.14718 51.3431 4.14718 -0.915005 GPRESSAVG: 42158000 -17.0727 18.3534 50.7645 20.7789 21.8623 4.09553 52.7742 3.35613 -0.80785 TIMING: 42158000 CPU: 10550.7, 0.00847847/step Wall: 10550.7, 0.00847847/step, 18.4689 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42158000 1846.2165 10344.4093 6780.7509 87.1187 -67675.8997 -828.8081 0.0000 0.0000 21899.1640 -27547.0484 309.4681 -49446.2124 -27377.7854 308.5373 -168.7187 -145.9703 309488.0070 1.0893 1.3272 PRESSURE: 42158500 -298.439 147.605 200.029 147.605 -377.571 60.9872 200.029 60.9872 -580.432 GPRESSURE: 42158500 -218.505 -41.0447 251.898 -32.2193 -379.915 117.231 208.252 242.528 -623.645 PRESSAVG: 42158500 -40.1414 -48.5169 -20.0293 -48.5169 -20.7038 0.212752 -20.0293 0.212752 19.3035 GPRESSAVG: 42158500 -41.569 -48.3766 -22.2237 -48.6881 -18.3366 -0.473588 -18.1548 1.71574 20.036 TIMING: 42158500 CPU: 10555, 0.00857057/step Wall: 10555, 0.00857057/step, 18.6684 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42158500 1913.7331 10218.2038 6800.3654 83.7973 -67687.0256 -710.7012 0.0000 0.0000 21905.5123 -27476.1149 309.5579 -49381.6272 -27302.6793 309.3832 -418.8138 -407.3549 310698.7945 -13.8472 -13.2899 LDB: ============= START OF LOAD BALANCING ============== 10558.9 LDB: ============== END OF LOAD BALANCING =============== 10558.9 LDB: =============== DONE WITH MIGRATION ================ 10558.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10559.3 LDB: Largest compute 952 load 0.040209 is 13.6% of average load 0.296707 LDB: Average compute 0.010212 is 3.4% of average load 0.296707 LDB: TIME 10559.3 LOAD: AVG 0.296707 MAX 0.324591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10559.3 LOAD: AVG 0.296707 MAX 0.324591 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10559.3 LOAD: AVG 0.296707 MAX 0.312799 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10559.3 LDB: =============== DONE WITH MIGRATION ================ 10559.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42159000 317.025 -476.66 -4.53855 -476.66 -211.202 -17.1281 -4.53855 -17.1281 -497.611 GPRESSURE: 42159000 209.715 -407.254 183.225 -521.82 -207.994 39.5381 -7.53412 -12.2186 -348.657 PRESSAVG: 42159000 17.2259 -47.738 -58.0754 -47.738 26.4698 98.3063 -58.0754 98.3063 14.135 GPRESSAVG: 42159000 16.9612 -49.292 -58.2054 -45.5107 27.2426 98.7034 -55.5968 96.6136 13.3309 TIMING: 42159000 CPU: 10559.3, 0.0086137/step Wall: 10559.3, 0.0086137/step, 18.7611 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42159000 1898.6084 10385.1917 6726.2816 89.8533 -68145.3615 -530.3494 0.0000 0.0000 22093.0356 -27482.7402 312.2078 -49575.7759 -27310.1543 309.7215 -130.5959 -115.6452 310786.4942 19.2769 19.1783 PRESSURE: 42159500 -266.9 344.225 280.591 344.225 -433.254 -306.853 280.591 -306.853 639.408 GPRESSURE: 42159500 -346.544 334.464 174.419 314.445 -201.729 -53.6629 334.197 -132.726 542.08 PRESSAVG: 42159500 45.5339 -49.1645 -29.2836 -49.1645 -1.47673 35.4946 -29.2836 35.4946 4.87354 GPRESSAVG: 42159500 45.9077 -48.0572 -31.5007 -50.4225 -3.16965 36.0208 -29.9657 38.7281 6.38645 TIMING: 42159500 CPU: 10563.6, 0.0085783/step Wall: 10563.6, 0.0085783/step, 18.6828 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42159500 1915.9911 10326.7690 6749.7252 89.8019 -67800.9387 -726.0301 0.0000 0.0000 21911.8979 -27532.7838 309.6481 -49444.6817 -27355.5908 310.0427 -20.2484 -2.0644 311349.0555 16.3102 16.3748 WRITING COORDINATES TO DCD FILE AT STEP 42160000 WRITING COORDINATES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42160000 -411.671 -120.48 128.597 -120.48 -356.212 186.601 128.597 186.601 166.712 GPRESSURE: 42160000 -239.892 -177.142 126.161 -274.152 -486.645 67.402 288.091 352.246 115.438 PRESSAVG: 42160000 -31.8985 -8.24276 4.86532 -8.24276 79.1262 67.3831 4.86532 67.3831 -13.8365 GPRESSAVG: 42160000 -31.1 -9.56854 5.97364 -8.8857 78.3395 70.3383 5.9581 68.4925 -14.263 TIMING: 42160000 CPU: 10567.9, 0.00864819/step Wall: 10567.9, 0.00864819/step, 18.8338 hours remaining, 3826.882812 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: 42160000 1884.2270 10477.5442 6778.3282 79.7723 -68066.8972 -470.3948 0.0000 0.0000 21987.8067 -27329.6138 310.7208 -49317.4204 -27164.4112 309.3815 -200.3904 -203.7000 311595.6141 11.1304 10.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42160000 LDB: ============= START OF LOAD BALANCING ============== 10572.7 LDB: ============== END OF LOAD BALANCING =============== 10572.7 LDB: =============== DONE WITH MIGRATION ================ 10572.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10573 LDB: Largest compute 952 load 0.039543 is 13.4% of average load 0.295975 LDB: Average compute 0.010183 is 3.4% of average load 0.295975 LDB: TIME 10573 LOAD: AVG 0.295975 MAX 0.315125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10573 LOAD: AVG 0.295975 MAX 0.315125 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10573 LOAD: AVG 0.295975 MAX 0.312073 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10573 LDB: =============== DONE WITH MIGRATION ================ 10573 Info: useSync: 1 useProxySync: 0 PRESSURE: 42160500 -601.956 -210.526 -76.254 -210.526 580.527 -65.7314 -76.254 -65.7314 172.959 GPRESSURE: 42160500 -508.594 -232.033 -17.8911 -2.41144 662.791 42.1365 -10.8058 21.1783 74.2576 PRESSAVG: 42160500 8.5364 -32.2277 6.6147 -32.2277 13.3248 61.8452 6.6147 61.8452 18.2998 GPRESSAVG: 42160500 6.32528 -30.7993 8.20216 -30.8848 14.4076 61.7972 7.40528 60.663 17.6801 TIMING: 42160500 CPU: 10572.2, 0.00853729/step Wall: 10572.2, 0.00853729/step, 18.5911 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42160500 1873.7969 10335.6388 6832.2835 74.8034 -68067.7852 -354.0036 0.0000 0.0000 22028.6139 -27276.6523 311.2975 -49305.2662 -27108.2251 311.0972 50.5098 76.1515 312250.8760 13.3870 12.8043 PRESSURE: 42161000 -5.64657 -43.747 -143.523 -43.747 -1000.14 -36.9458 -143.523 -36.9458 176.74 GPRESSURE: 42161000 14.7398 77.2885 -131.245 -79.5939 -892.164 101.165 -83.6947 -248.776 88.1587 PRESSAVG: 42161000 -48.3666 -2.59317 -36.8562 -2.59317 -3.72877 96.2065 -36.8562 96.2065 0.881202 GPRESSAVG: 42161000 -49.0228 -2.13676 -35.1349 -3.57287 -5.03569 97.0393 -36.4454 95.5165 1.12891 TIMING: 42161000 CPU: 10576.4, 0.00846135/step Wall: 10576.4, 0.00846135/step, 18.4246 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42161000 1839.0770 10396.9690 6814.0891 79.2894 -67615.8603 -548.7773 0.0000 0.0000 22096.6863 -26938.5268 312.2594 -49035.2132 -26763.2446 312.3918 -276.3478 -263.0886 311599.3667 -17.0714 -17.6432 PRESSURE: 42161500 57.5683 -82.9187 -12.9714 -82.9187 -262.941 -92.6846 -12.9714 -92.6846 -517.417 GPRESSURE: 42161500 69.5946 -82.7198 -69.3229 -87.8959 -275.258 -277.769 152.774 -24.7558 -517.069 PRESSAVG: 42161500 -26.8033 -15.5109 -16.0674 -15.5109 -51.2248 40.4586 -16.0674 40.4586 2.45669 GPRESSAVG: 42161500 -27.6373 -16.7274 -17.0517 -13.6722 -52.1191 39.2694 -16.1565 38.7772 0.909556 TIMING: 42161500 CPU: 10580.7, 0.00860343/step Wall: 10580.7, 0.00860342/step, 18.7328 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42161500 1889.1065 10314.5995 6800.7940 76.9853 -67600.0988 -611.9168 0.0000 0.0000 21835.7933 -27294.7370 308.5726 -49130.5303 -27120.0917 310.4598 -240.9301 -240.9106 312380.0986 -25.1905 -26.2823 LDB: ============= START OF LOAD BALANCING ============== 10586.4 LDB: ============== END OF LOAD BALANCING =============== 10586.4 LDB: =============== DONE WITH MIGRATION ================ 10586.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10586.7 LDB: Largest compute 952 load 0.040626 is 13.7% of average load 0.297404 LDB: Average compute 0.010213 is 3.4% of average load 0.297404 LDB: TIME 10586.7 LOAD: AVG 0.297404 MAX 0.32369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10586.7 LOAD: AVG 0.297404 MAX 0.32369 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10586.8 LOAD: AVG 0.297404 MAX 0.313559 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10586.8 LDB: =============== DONE WITH MIGRATION ================ 10586.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42162000 -66.635 551.054 188.411 551.054 430.688 -98.4066 188.411 -98.4066 118.937 GPRESSURE: 42162000 68.9882 622.613 143.843 636.356 195.976 -197.166 219.567 68.9672 199.88 PRESSAVG: 42162000 53.2425 -7.48412 -35.2887 -7.48412 -12.3779 41.8606 -35.2887 41.8606 -27.3921 GPRESSAVG: 42162000 53.8477 -5.31129 -36.4166 -9.15292 -13.5246 41.0459 -36.1564 42.026 -27.0704 TIMING: 42162000 CPU: 10585, 0.00866015/step Wall: 10585, 0.00866015/step, 18.8551 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42162000 1786.2037 10483.0664 6800.9225 81.9782 -67954.8769 -565.0154 0.0000 0.0000 22014.3911 -27353.3304 311.0965 -49367.7215 -27179.6209 310.4427 160.9965 154.9482 310565.1878 4.4908 4.4175 PRESSURE: 42162500 532.605 -109.675 -69.6426 -109.675 196.873 -360.477 -69.6426 -360.477 244.229 GPRESSURE: 42162500 617.102 -29.1357 -140.879 72.582 305.547 -273.679 -80.3467 -605.811 112.614 PRESSAVG: 42162500 66.818 -17.9053 10.409 -17.9053 -81.1037 -44.5655 10.409 -44.5655 6.78621 GPRESSAVG: 42162500 67.974 -20.9923 10.4007 -17.706 -79.078 -44.2338 9.50771 -47.8126 6.27138 TIMING: 42162500 CPU: 10589.3, 0.00853186/step Wall: 10589.3, 0.00853186/step, 18.5746 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42162500 1825.5181 10303.6452 6781.0351 75.0191 -68015.1549 -378.0383 0.0000 0.0000 21948.8619 -27459.1138 310.1705 -49407.9757 -27292.2605 309.3210 324.5689 345.0876 311193.1875 -2.4998 -1.6108 PRESSURE: 42163000 -222.636 -305.136 -127.112 -305.136 374.886 302.877 -127.112 302.877 5.64593 GPRESSURE: 42163000 -191.551 -206.056 -313.587 -249.357 403.74 326.873 -316.179 329.944 5.96411 PRESSAVG: 42163000 -10.8949 -56.7764 11.8405 -56.7764 9.48512 39.1612 11.8405 39.1612 52.4965 GPRESSAVG: 42163000 -11.0363 -56.0589 12.8752 -57.8398 8.25906 38.2362 10.0802 42.7008 51.6299 TIMING: 42163000 CPU: 10593.6, 0.00851347/step Wall: 10593.6, 0.00851347/step, 18.5334 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42163000 1840.0362 10330.6594 6800.6908 80.9762 -67712.5184 -632.1719 0.0000 0.0000 22105.8008 -27186.5271 312.3882 -49292.3279 -27016.3165 310.0331 52.6320 72.7177 311722.7422 17.0289 16.2842 PRESSURE: 42163500 -796.002 -75.4679 -420.46 -75.4679 -482.071 -122.852 -420.46 -122.852 42.3658 GPRESSURE: 42163500 -652.529 -15.3033 -354.28 -191.988 -473.45 -28.2416 -250.74 -44.7635 -72.7467 PRESSAVG: 42163500 5.7389 -38.0708 33.4409 -38.0708 -29.8858 6.51436 33.4409 6.51436 -6.49597 GPRESSAVG: 42163500 3.78747 -37.9741 33.4814 -39.7959 -29.7108 6.70629 32.9162 5.3458 -5.021 TIMING: 42163500 CPU: 10597.8, 0.00853828/step Wall: 10597.8, 0.00853828/step, 18.5862 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42163500 1879.8204 10369.5018 6796.7204 98.1254 -67673.0344 -481.7000 0.0000 0.0000 21780.0463 -27230.5202 307.7848 -49010.5665 -27059.6710 310.1601 -411.9025 -399.5753 312855.8243 -10.2143 -10.3148 LDB: ============= START OF LOAD BALANCING ============== 10600.1 LDB: ============== END OF LOAD BALANCING =============== 10600.1 LDB: =============== DONE WITH MIGRATION ================ 10600.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10600.4 LDB: Largest compute 952 load 0.043330 is 14.6% of average load 0.295836 LDB: Average compute 0.010144 is 3.4% of average load 0.295836 LDB: TIME 10600.4 LOAD: AVG 0.295836 MAX 0.324424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10600.4 LOAD: AVG 0.295836 MAX 0.324424 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10600.4 LOAD: AVG 0.295836 MAX 0.311996 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10600.4 LDB: =============== DONE WITH MIGRATION ================ 10600.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42164000 -159.897 -352.405 306.714 -352.405 -288.597 17.4022 306.714 17.4022 -466.842 GPRESSURE: 42164000 -134.769 -336.721 206.333 -18.9887 -180.288 -7.38048 129.748 181.719 -528.241 PRESSAVG: 42164000 -7.7301 -18.1997 23.6141 -18.1997 -17.8139 23.4508 23.6141 23.4508 -9.75384 GPRESSAVG: 42164000 -6.68318 -19.7193 23.3042 -18.9539 -19.4289 22.1003 23.8173 25.9055 -10.4479 TIMING: 42164000 CPU: 10602.1, 0.00847762/step Wall: 10602.1, 0.00847762/step, 18.4529 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42164000 1963.5507 10307.5391 6859.8043 72.5740 -67545.6821 -509.8027 0.0000 0.0000 21929.7193 -26922.2974 309.8999 -48852.0168 -26739.2648 310.9019 -305.1120 -281.0993 311815.1180 -11.7660 -12.1867 PRESSURE: 42164500 -281.091 -16.7372 -371.342 -16.7372 -170.205 -156.312 -371.342 -156.312 469.98 GPRESSURE: 42164500 -306.384 -29.6339 -387.041 97.2978 -23.9858 -204.71 -276.16 -192.994 440.479 PRESSAVG: 42164500 24.6769 25.9698 15.2234 25.9698 39.0899 34.3662 15.2234 34.3662 -4.41528 GPRESSAVG: 42164500 23.281 27.051 14.416 26.389 37.5626 34.8743 13.7898 34.4808 -5.31445 TIMING: 42164500 CPU: 10606.3, 0.0085198/step Wall: 10606.3, 0.0085198/step, 18.5436 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42164500 1860.6921 10341.2994 6843.2287 76.5687 -67714.9520 -671.4241 0.0000 0.0000 21932.4741 -27332.1130 309.9389 -49264.5872 -27159.5203 311.7955 6.2279 36.7032 310904.0191 19.7838 18.5097 WRITING COORDINATES TO DCD FILE AT STEP 42165000 WRITING COORDINATES TO RESTART FILE AT STEP 42165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42165000 -533.438 258.414 116.887 258.414 283.407 -141.931 116.887 -141.931 -515.356 GPRESSURE: 42165000 -391.167 371.324 91.1743 -17.3729 171.66 -52.4376 281.079 -84.8566 -516.646 PRESSAVG: 42165000 18.1215 -12.2354 -32.5587 -12.2354 40.083 59.5491 -32.5587 59.5491 8.3174 GPRESSAVG: 42165000 17.3688 -11.9647 -32.1546 -11.6509 39.2756 61.2071 -32.5887 57.7818 10.0992 TIMING: 42165000 CPU: 10610.6, 0.00854321/step Wall: 10610.6, 0.00854321/step, 18.5933 hours remaining, 3826.882812 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: 42165000 1916.3016 10362.5027 6775.9295 87.6714 -67864.1109 -529.3335 0.0000 0.0000 22085.5465 -27165.4928 312.1020 -49251.0393 -26995.4294 310.7805 -255.1288 -245.3844 311733.5997 22.1740 22.2479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42165000 LDB: ============= START OF LOAD BALANCING ============== 10613.7 LDB: ============== END OF LOAD BALANCING =============== 10613.7 LDB: =============== DONE WITH MIGRATION ================ 10613.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10614 LDB: Largest compute 952 load 0.041555 is 14.0% of average load 0.296181 LDB: Average compute 0.010183 is 3.4% of average load 0.296181 LDB: TIME 10614 LOAD: AVG 0.296181 MAX 0.328516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10614 LOAD: AVG 0.296181 MAX 0.328516 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10614 LOAD: AVG 0.296181 MAX 0.312333 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10614 LDB: =============== DONE WITH MIGRATION ================ 10614 Info: useSync: 1 useProxySync: 0 PRESSURE: 42165500 62.3644 217.759 -9.65436 217.759 -472.407 -325.656 -9.65436 -325.656 356.14 GPRESSURE: 42165500 73.9834 169.662 36.6288 90.6522 -448.745 -431.682 -140.847 -305.41 284.599 PRESSAVG: 42165500 -4.13837 -20.8991 -6.96054 -20.8991 -26.2448 -50.5331 -6.96054 -50.5331 -14.3811 GPRESSAVG: 42165500 -3.75811 -21.6058 -5.74216 -20.0932 -25.3366 -49.9158 -7.09915 -51.3066 -16.8121 TIMING: 42165500 CPU: 10614.9, 0.00854825/step Wall: 10614.9, 0.00854825/step, 18.6031 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42165500 1900.1538 10449.5227 6849.3859 75.8458 -67769.9776 -576.8898 0.0000 0.0000 21983.4583 -27088.5008 310.6593 -49071.9591 -26922.3783 310.3514 -17.9673 -30.0544 310454.1987 -14.9214 -15.3022 PRESSURE: 42166000 2.30996 85.0577 39.8157 85.0577 -613.522 -283.806 39.8157 -283.806 253.349 GPRESSURE: 42166000 -31.8229 124.069 53.6915 64.3645 -640.685 -211.494 36.5069 -174.492 363.1 PRESSAVG: 42166000 36.4182 6.4263 -40.7448 6.4263 -35.485 -12.4582 -40.7448 -12.4582 -44.1832 GPRESSAVG: 42166000 37.2167 6.62218 -38.3284 6.06054 -35.1472 -11.9533 -39.5345 -12.405 -43.3119 TIMING: 42166000 CPU: 10619.2, 0.00856876/step Wall: 10619.2, 0.00856876/step, 18.6466 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42166000 1921.6578 10392.2178 6826.7846 95.8486 -67801.6090 -601.2941 0.0000 0.0000 21828.2490 -27338.1453 308.4660 -49166.3943 -27172.3873 310.4107 -119.2877 -103.1362 311012.8523 -14.4166 -13.7475 PRESSURE: 42166500 -630.262 -196.497 -447.683 -196.497 -541.684 -46.4948 -447.683 -46.4948 -453.766 GPRESSURE: 42166500 -693.573 -301.618 -393.113 -226.84 -411.06 24.1108 -353.114 -202.054 -466.639 PRESSAVG: 42166500 -31.0703 -49.8226 -72.627 -49.8226 -1.96009 3.54047 -72.627 3.54047 4.87437 GPRESSAVG: 42166500 -32.0653 -49.7533 -73.7969 -50.0395 -1.19303 2.98486 -71.8117 4.88735 2.98324 TIMING: 42166500 CPU: 10623.4, 0.00855389/step Wall: 10623.4, 0.00855389/step, 18.613 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42166500 1907.6870 10443.8588 6837.3328 93.6039 -67838.2351 -684.9857 0.0000 0.0000 21972.8660 -27267.8722 310.5097 -49240.7382 -27079.8013 311.2874 -541.9040 -523.7570 312013.5665 -9.3853 -10.0917 LDB: ============= START OF LOAD BALANCING ============== 10627.4 LDB: ============== END OF LOAD BALANCING =============== 10627.4 LDB: =============== DONE WITH MIGRATION ================ 10627.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10627.7 LDB: Largest compute 952 load 0.040068 is 13.5% of average load 0.296110 LDB: Average compute 0.010171 is 3.4% of average load 0.296110 LDB: TIME 10627.7 LOAD: AVG 0.29611 MAX 0.320719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10627.7 LOAD: AVG 0.29611 MAX 0.320719 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10627.7 LOAD: AVG 0.29611 MAX 0.311717 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10627.7 LDB: =============== DONE WITH MIGRATION ================ 10627.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42167000 219.586 -76.3541 -180.609 -76.3541 -259.77 -352.276 -180.609 -352.276 190.011 GPRESSURE: 42167000 414.908 -158.866 -147.492 -273.103 -134.158 -333.648 -110.643 -279.702 -24.8717 PRESSAVG: 42167000 41.5969 -27.8977 31.886 -27.8977 -0.873324 -33.0492 31.886 -33.0492 -3.14726 GPRESSAVG: 42167000 38.7489 -30.3461 32.1701 -28.3435 -1.89022 -35.2064 32.1626 -32.3633 -4.67224 TIMING: 42167000 CPU: 10627.7, 0.00850975/step Wall: 10627.7, 0.00850976/step, 18.5158 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42167000 1907.7965 10246.9705 6819.5495 82.7887 -67854.3553 -537.9116 0.0000 0.0000 21937.4050 -27397.7566 310.0085 -49335.1616 -27227.2516 310.0776 49.9424 85.2927 311570.8931 12.5254 10.7288 PRESSURE: 42167500 -127.402 133.785 -135.986 133.785 -190.498 182.442 -135.986 182.442 -52.6673 GPRESSURE: 42167500 -11.6969 65.7826 35.692 283.267 -204.958 203.845 -403.019 30.2192 -82.9794 PRESSAVG: 42167500 -28.6522 -42.7625 16.0983 -42.7625 62.8387 4.90649 16.0983 4.90649 6.57219 GPRESSAVG: 42167500 -27.8501 -42.6023 17.0901 -44.2334 61.8649 4.41549 13.5213 3.14421 6.20063 TIMING: 42167500 CPU: 10632, 0.00857908/step Wall: 10632, 0.00857907/step, 18.6654 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42167500 1903.5943 10347.7332 6819.9197 75.5848 -67816.9272 -581.7724 0.0000 0.0000 21994.8406 -27257.0270 310.8202 -49251.8676 -27093.1431 309.4320 -123.5224 -99.8783 311260.7933 13.5862 13.4051 PRESSURE: 42168000 -275.563 -40.8933 51.3854 -40.8933 155.527 51.1798 51.3854 51.1798 226.735 GPRESSURE: 42168000 -5.78227 37.6949 -13.6617 -26.1123 -36.6977 116.119 -191.29 -3.56765 194.498 PRESSAVG: 42168000 -26.1719 18.5342 61.6021 18.5342 4.07495 79.5766 61.6021 79.5766 -3.82267 GPRESSAVG: 42168000 -25.4701 18.9338 60.5564 16.7294 2.50798 79.5364 61.8827 78.6695 -5.50875 TIMING: 42168000 CPU: 10636.2, 0.00853321/step Wall: 10636.2, 0.00853321/step, 18.5645 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42168000 1848.5988 10293.5352 6826.3435 81.5816 -67406.9331 -661.7098 0.0000 0.0000 22127.5193 -26891.0646 312.6951 -49018.5839 -26711.7304 310.8293 35.5664 50.6727 311804.1705 -8.6399 -9.4903 LDB: ============= START OF LOAD BALANCING ============== 10641 LDB: ============== END OF LOAD BALANCING =============== 10641 LDB: =============== DONE WITH MIGRATION ================ 10641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10641.4 LDB: Largest compute 952 load 0.040196 is 13.2% of average load 0.303662 LDB: Average compute 0.010206 is 3.4% of average load 0.303662 LDB: TIME 10641.4 LOAD: AVG 0.303662 MAX 0.33472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10641.4 LOAD: AVG 0.303662 MAX 0.33472 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10641.4 LOAD: AVG 0.303662 MAX 0.320136 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10641.4 LDB: =============== DONE WITH MIGRATION ================ 10641.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42168500 -178.654 -131.581 24.1139 -131.581 -271.491 -29.6091 24.1139 -29.6091 122.052 GPRESSURE: 42168500 -60.1042 -24.4563 -64.5066 -174.171 -390.497 -166.752 13.4362 -54.1602 154.871 PRESSAVG: 42168500 10.8806 3.42422 4.58474 3.42422 -32.718 -25.5682 4.58474 -25.5682 -19.5139 GPRESSAVG: 42168500 9.9446 4.68954 4.26963 3.35894 -32.8465 -25.2004 4.23633 -25.1767 -19.7959 TIMING: 42168500 CPU: 10640.5, 0.0085487/step Wall: 10640.5, 0.0085487/step, 18.597 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42168500 1792.8584 10415.0508 6816.4458 72.4585 -67659.7594 -742.4245 0.0000 0.0000 21986.5119 -27318.8585 310.7025 -49305.3704 -27147.0140 311.4734 -109.3645 -98.5768 311949.5405 -13.7838 -14.2326 PRESSURE: 42169000 -676.997 -98.3222 60.4852 -98.3222 -201.6 -432.856 60.4852 -432.856 -485.853 GPRESSURE: 42169000 -610.958 14.6478 97.5416 -54.5932 -314.062 -311.447 151.663 -290.921 -374.202 PRESSAVG: 42169000 -33.4664 22.6807 -3.47892 22.6807 13.438 38.7823 -3.47892 38.7823 -38.2311 GPRESSAVG: 42169000 -32.0415 23.9396 -3.07447 22.3193 15.6824 39.0259 -2.94384 40.4946 -38.4762 TIMING: 42169000 CPU: 10644.8, 0.00854918/step Wall: 10644.8, 0.00854918/step, 18.5968 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42169000 1803.7650 10395.8933 6814.0059 76.8399 -67835.3031 -648.5658 0.0000 0.0000 22044.3988 -27348.9660 311.5205 -49393.3648 -27181.1207 309.1942 -454.8163 -433.0742 310546.9264 -19.4198 -18.2784 PRESSURE: 42169500 -621.592 -12.1577 -153.864 -12.1577 177.423 138.729 -153.864 138.729 195.503 GPRESSURE: 42169500 -511.118 -218.34 -106.701 58.3097 165.502 204.46 -72.3826 168.322 120.709 PRESSAVG: 42169500 -0.630306 40.1847 -20.4264 40.1847 16.4428 56.8213 -20.4264 56.8213 0.283051 GPRESSAVG: 42169500 0.0757841 39.736 -21.4868 41.4287 16.9089 58.4695 -19.1787 56.3858 1.75911 TIMING: 42169500 CPU: 10649.1, 0.00865093/step Wall: 10649.1, 0.00865093/step, 18.817 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42169500 1836.7993 10308.8686 6781.0279 103.4507 -67839.8281 -653.7400 0.0000 0.0000 22031.0956 -27432.3258 311.3325 -49463.4214 -27262.7182 309.8040 -82.8886 -74.9689 311745.5322 5.3652 6.2479 LDB: ============= START OF LOAD BALANCING ============== 10654.7 LDB: ============== END OF LOAD BALANCING =============== 10654.7 LDB: =============== DONE WITH MIGRATION ================ 10654.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10655.1 LDB: Largest compute 952 load 0.043151 is 14.1% of average load 0.305663 LDB: Average compute 0.010215 is 3.3% of average load 0.305663 LDB: TIME 10655.1 LOAD: AVG 0.305663 MAX 0.344494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10655.1 LOAD: AVG 0.305663 MAX 0.344494 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10655.1 LOAD: AVG 0.305663 MAX 0.322271 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10655.1 LDB: =============== DONE WITH MIGRATION ================ 10655.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42170000 WRITING COORDINATES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42170000 81.472 -13.6965 488.784 -13.6965 -57.554 169.416 488.784 169.416 -197.542 GPRESSURE: 42170000 -0.256165 40.0966 506.639 13.6838 -46.0205 231.103 286.947 230.016 -115.466 PRESSAVG: 42170000 9.41548 -0.89245 3.04735 -0.89245 30.1256 26.7677 3.04735 26.7677 -1.19766 GPRESSAVG: 42170000 11.2777 0.0394582 1.60705 -2.47631 31.1815 27.2367 1.45688 25.97 -1.55858 TIMING: 42170000 CPU: 10653.4, 0.00858719/step Wall: 10653.4, 0.00858719/step, 18.6771 hours remaining, 3826.882812 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: 42170000 1915.9552 10415.2178 6835.2511 77.9589 -67589.9320 -668.6499 0.0000 0.0000 21838.9354 -27175.2636 308.6170 -49014.1990 -27012.0168 309.7129 -57.8745 -53.9141 311249.0989 12.7811 13.6336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42170000 PRESSURE: 42170500 -653.545 -24.631 229.833 -24.631 -233.677 246.322 229.833 246.322 -503.275 GPRESSURE: 42170500 -532.081 -81.3379 116.35 -239.131 -402.067 320.432 171.231 358.2 -407.29 PRESSAVG: 42170500 -31.1218 12.9833 39.438 12.9833 37.7981 77.4666 39.438 77.4666 -16.5717 GPRESSAVG: 42170500 -29.9889 11.462 40.3419 13.2893 37.3609 75.5694 36.6806 75.2967 -16.0028 TIMING: 42170500 CPU: 10657.7, 0.00853944/step Wall: 10657.7, 0.00853944/step, 18.5721 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42170500 1884.6628 10331.2510 6787.5113 83.9305 -67878.1945 -609.4139 0.0000 0.0000 21994.7432 -27405.5095 310.8188 -49400.2527 -27237.6014 309.9476 -463.4989 -447.1457 310416.4671 -3.2985 -2.8769 PRESSURE: 42171000 -269.095 20.7853 46.4534 20.7853 -280.641 220.368 46.4534 220.368 -165.52 GPRESSURE: 42171000 -212.988 99.5719 -101.485 -81.6974 -419.675 241.308 3.56211 241.44 -81.1443 PRESSAVG: 42171000 20.1039 -31.5976 4.00143 -31.5976 -75.5258 33.2458 4.00143 33.2458 5.214 GPRESSAVG: 42171000 21.9776 -30.7274 4.63304 -30.8809 -74.0638 34.2153 4.6871 33.9566 5.62913 TIMING: 42171000 CPU: 10662, 0.00859827/step Wall: 10662, 0.00859827/step, 18.6989 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42171000 1864.5515 10396.9943 6891.9066 80.1384 -67585.5864 -687.6558 0.0000 0.0000 21710.4770 -27329.1745 306.8017 -49039.6514 -27147.6894 309.1575 -238.4187 -237.9361 312591.0831 -16.7360 -15.4857 PRESSURE: 42171500 157.156 144.885 310.269 144.885 -603.474 -58.2077 310.269 -58.2077 -806.226 GPRESSURE: 42171500 170.984 -31.8178 410.62 112.061 -513.85 -55.697 206.513 291.905 -765.002 PRESSAVG: 42171500 38.4913 54.5005 25.6316 54.5005 -51.9988 36.4655 25.6316 36.4655 -11.5447 GPRESSAVG: 42171500 38.001 54.4844 25.2754 55.591 -50.986 37.1866 23.9045 37.6735 -11.9291 TIMING: 42171500 CPU: 10666.3, 0.00858985/step Wall: 10666.3, 0.00858985/step, 18.6794 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42171500 1887.4802 10409.0289 6819.8013 72.8670 -67334.2075 -959.4560 0.0000 0.0000 22032.7576 -27071.7284 311.3560 -49104.4860 -26895.2713 310.6789 -417.5149 -369.2896 312496.2212 -8.3507 -8.3047 LDB: ============= START OF LOAD BALANCING ============== 10668.5 LDB: ============== END OF LOAD BALANCING =============== 10668.5 LDB: =============== DONE WITH MIGRATION ================ 10668.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10668.9 LDB: Largest compute 754 load 0.039821 is 13.4% of average load 0.296768 LDB: Average compute 0.010185 is 3.4% of average load 0.296768 LDB: TIME 10668.9 LOAD: AVG 0.296768 MAX 0.324252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10668.9 LOAD: AVG 0.296768 MAX 0.324252 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10668.9 LOAD: AVG 0.296768 MAX 0.312979 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10668.9 LDB: =============== DONE WITH MIGRATION ================ 10668.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42172000 82.5426 58.2646 -33.3357 58.2646 -544.78 214.76 -33.3357 214.76 -747.502 GPRESSURE: 42172000 258.248 -46.6612 68.2184 -5.94074 -617.134 273.27 -179.56 182.94 -757.115 PRESSAVG: 42172000 49.8483 16.0012 7.8014 16.0012 -45.1592 25.6467 7.8014 25.6467 -17.2728 GPRESSAVG: 42172000 49.3145 16.2278 7.12126 17.1601 -43.5991 27.1362 8.20693 25.7024 -17.5544 TIMING: 42172000 CPU: 10670.6, 0.00865583/step Wall: 10670.6, 0.00865583/step, 18.8216 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42172000 1875.2001 10329.2022 6863.7150 75.9089 -67683.6928 -602.3000 0.0000 0.0000 22000.8219 -27141.1448 310.9047 -49141.9666 -26966.8262 310.2628 -403.2464 -372.0002 310772.1679 -4.1946 -3.9463 PRESSURE: 42172500 -273.263 -35.8383 -191.696 -35.8383 -757.658 201.059 -191.696 201.059 -305.764 GPRESSURE: 42172500 -344.101 34.8115 -280.562 0.81663 -708.251 57.0878 -117.608 51.1684 -227.328 PRESSAVG: 42172500 13.2854 -16.9524 39.1251 -16.9524 -10.1868 27.0453 39.1251 27.0453 -9.71451 GPRESSAVG: 42172500 13.7054 -16.2814 37.0228 -14.8376 -10.2204 24.6062 40.1366 28.3371 -7.27136 TIMING: 42172500 CPU: 10674.9, 0.00862911/step Wall: 10674.9, 0.00862911/step, 18.7623 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42172500 1882.5535 10371.4799 6788.6146 90.5629 -67579.5148 -650.4592 0.0000 0.0000 21996.4639 -27100.2992 310.8431 -49096.7631 -26936.6550 310.1930 -445.5618 -426.5600 312449.6823 -2.2053 -1.2621 PRESSURE: 42173000 61.0362 -24.1718 60.6171 -24.1718 -207.235 352.249 60.6171 352.249 -606.013 GPRESSURE: 42173000 49.4436 267.038 -119.008 -160.879 -152.342 555.555 -6.19537 139.23 -606.437 PRESSAVG: 42173000 -7.57354 54.5047 -13.1869 54.5047 -46.8201 78.2601 -13.1869 78.2601 -4.70869 GPRESSAVG: 42173000 -6.36621 56.599 -14.7277 53.2692 -47.7928 79.7094 -13.1361 78.4466 -3.71036 TIMING: 42173000 CPU: 10679.2, 0.00865753/step Wall: 10679.2, 0.00865753/step, 18.8229 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42173000 1873.6231 10383.8414 6833.9370 75.3934 -67717.6354 -725.7577 0.0000 0.0000 22034.6784 -27241.9198 311.3832 -49276.5982 -27063.3474 310.8503 -250.7372 -236.4452 312083.8789 -19.7008 -19.2898 LDB: ============= START OF LOAD BALANCING ============== 10682.4 LDB: ============== END OF LOAD BALANCING =============== 10682.4 LDB: =============== DONE WITH MIGRATION ================ 10682.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10682.7 LDB: Largest compute 952 load 0.038730 is 13.1% of average load 0.296428 LDB: Average compute 0.010170 is 3.4% of average load 0.296428 LDB: TIME 10682.7 LOAD: AVG 0.296428 MAX 0.324219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10682.7 LOAD: AVG 0.296428 MAX 0.324219 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10682.7 LOAD: AVG 0.296428 MAX 0.312351 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10682.7 LDB: =============== DONE WITH MIGRATION ================ 10682.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42173500 -557.046 -202.708 18.5282 -202.708 146.213 -65.5456 18.5282 -65.5456 -27.5028 GPRESSURE: 42173500 -367.17 -70.6426 63.9681 -166.443 -15.634 -196.815 -55.1284 -97.3934 16.8307 PRESSAVG: 42173500 59.6359 -63.1972 -24.0952 -63.1972 -59.0164 42.1914 -24.0952 42.1914 -5.49233 GPRESSAVG: 42173500 60.6017 -65.5329 -24.1226 -63.1239 -58.8367 42.1005 -26.0517 41.9385 -4.75533 TIMING: 42173500 CPU: 10683.6, 0.00862763/step Wall: 10683.6, 0.00862763/step, 18.7567 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42173500 1871.4432 10469.4195 6829.0788 69.4099 -67771.4833 -784.7019 0.0000 0.0000 21836.7382 -27480.0956 308.5860 -49316.8338 -27321.3294 309.7152 -146.1120 -121.9910 311676.8020 -1.6243 -0.9968 PRESSURE: 42174000 495.322 -217.244 451.304 -217.244 398.232 110.484 451.304 110.484 598.838 GPRESSURE: 42174000 602.12 -179.899 83.0421 -62.8703 252.471 301.183 584.734 -176.64 730.5 PRESSAVG: 42174000 -2.00217 -50.0073 -2.73696 -50.0073 -71.4872 43.3257 -2.73696 43.3257 11.4501 GPRESSAVG: 42174000 -5.02525 -50.3427 -3.06077 -49.0901 -70.6407 44.7607 -2.85274 43.6502 11.6199 TIMING: 42174000 CPU: 10687.9, 0.00863563/step Wall: 10687.9, 0.00863563/step, 18.7729 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42174000 1831.6080 10403.4861 6771.7093 80.8881 -67872.2007 -502.4880 0.0000 0.0000 21866.3314 -27420.6658 309.0042 -49286.9972 -27251.0412 309.6406 497.4641 528.3636 310598.2929 -20.6798 -21.3487 PRESSURE: 42174500 -200.49 49.8777 -247.502 49.8777 383.022 -220.751 -247.502 -220.751 125.745 GPRESSURE: 42174500 -99.4952 144.221 -154.623 120.658 306.191 -170.432 -396.615 -77.5985 150.996 PRESSAVG: 42174500 17.7041 1.12767 -36.2676 1.12767 -21.0957 42.4784 -36.2676 42.4784 -3.75565 GPRESSAVG: 42174500 19.0161 1.50403 -36.933 -0.556138 -18.7348 40.3254 -37.6383 42.5198 -4.5893 TIMING: 42174500 CPU: 10692.2, 0.00857148/step Wall: 10692.2, 0.00857148/step, 18.6323 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42174500 1865.3157 10333.0044 6823.9316 78.4859 -67849.3606 -676.4116 0.0000 0.0000 21885.4957 -27539.5389 309.2750 -49425.0346 -27370.9224 309.5503 102.7592 119.2307 309864.0510 -2.3824 -1.4360 LDB: ============= START OF LOAD BALANCING ============== 10696.1 LDB: ============== END OF LOAD BALANCING =============== 10696.1 LDB: =============== DONE WITH MIGRATION ================ 10696.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10696.5 LDB: Largest compute 952 load 0.039464 is 13.2% of average load 0.298122 LDB: Average compute 0.010251 is 3.4% of average load 0.298122 LDB: TIME 10696.5 LOAD: AVG 0.298122 MAX 0.321608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10696.5 LOAD: AVG 0.298122 MAX 0.321608 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10696.5 LOAD: AVG 0.298122 MAX 0.314377 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10696.5 LDB: =============== DONE WITH MIGRATION ================ 10696.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42175000 179.057 326.768 -219.682 326.768 -204.636 419.479 -219.682 419.479 -452.458 GPRESSURE: 42175000 291.357 188.274 -216.702 408.04 -288.577 563.845 -260.327 282.783 -374.271 PRESSAVG: 42175000 -39.4359 41.8785 21.648 41.8785 112.044 82.0944 21.648 82.0944 16.255 GPRESSAVG: 42175000 -40.5511 39.1913 19.8347 41.537 111.998 83.2361 19.6443 82.625 16.7584 TIMING: 42175000 CPU: 10696.5, 0.0085943/step Wall: 10696.5, 0.0085943/step, 18.6807 hours remaining, 3826.882812 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: 42175000 1876.8847 10295.3610 6774.5551 71.9967 -67912.1793 -711.6075 0.0000 0.0000 22002.9585 -27602.0307 310.9349 -49604.9892 -27437.4374 309.2281 -159.3455 -123.8302 310373.2330 29.6210 29.4019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42175000 WRITING COORDINATES TO DCD FILE AT STEP 42175000 WRITING COORDINATES TO RESTART FILE AT STEP 42175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42175500 925.334 215.19 89.003 215.19 -143.208 -77.0725 89.003 -77.0725 283.365 GPRESSURE: 42175500 757.299 114.805 -5.29126 149.767 90.1807 -98.8177 202.831 42.3755 223.011 PRESSAVG: 42175500 -35.8409 -8.43309 -2.72105 -8.43309 -63.5118 9.36365 -2.72105 9.36365 16.9952 GPRESSAVG: 42175500 -38.024 -9.80893 -4.11231 -5.8294 -61.1122 6.86006 -1.88313 9.38601 18.0846 TIMING: 42175500 CPU: 10700.8, 0.00861477/step Wall: 10700.8, 0.00861477/step, 18.724 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42175500 1851.4941 10404.5565 6822.4719 83.2579 -67857.4044 -555.5244 0.0000 0.0000 21975.5483 -27275.6003 310.5476 -49251.1485 -27103.0173 310.4668 355.1636 356.8301 310151.4390 -27.4525 -27.0172 PRESSURE: 42176000 -71.379 -57.2411 102.354 -57.2411 13.6939 26.51 102.354 26.51 -27.1026 GPRESSURE: 42176000 3.12289 159.236 24.317 166.321 -43.1455 -59.7954 -24.4167 54.3544 -16.3779 PRESSAVG: 42176000 24.5418 -21.9324 -52.3735 -21.9324 46.8308 -11.8105 -52.3735 -11.8105 -8.13978 GPRESSAVG: 42176000 26.1013 -21.2918 -50.3853 -22.4063 45.6218 -11.4566 -53.8466 -9.50743 -6.97852 TIMING: 42176000 CPU: 10705, 0.00854176/step Wall: 10705, 0.00854176/step, 18.5641 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42176000 1877.9257 10442.9247 6763.7080 98.8089 -67794.1046 -629.1939 0.0000 0.0000 21908.5466 -27331.3845 309.6007 -49239.9312 -27162.2477 311.2635 -28.2626 -18.8001 311289.1173 21.0776 21.5815 LDB: ============= START OF LOAD BALANCING ============== 10709.9 LDB: ============== END OF LOAD BALANCING =============== 10709.9 LDB: =============== DONE WITH MIGRATION ================ 10709.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10710.2 LDB: Largest compute 754 load 0.041332 is 13.9% of average load 0.296797 LDB: Average compute 0.010205 is 3.4% of average load 0.296797 LDB: TIME 10710.2 LOAD: AVG 0.296797 MAX 0.317345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10710.2 LOAD: AVG 0.296797 MAX 0.317345 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10710.2 LOAD: AVG 0.296797 MAX 0.312668 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10710.2 LDB: =============== DONE WITH MIGRATION ================ 10710.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42176500 -247.247 -196.324 111.278 -196.324 14.5054 37.727 111.278 37.727 -452.106 GPRESSURE: 42176500 -258.804 -17.7814 25.2891 -90.1132 -68.8193 -144.911 285.638 37.9312 -292.107 PRESSAVG: 42176500 56.2796 50.8327 -30.9452 50.8327 -33.2383 64.0776 -30.9452 64.0776 31.7374 GPRESSAVG: 42176500 56.6241 50.7562 -30.7647 51.4248 -32.3391 63.7498 -31.2389 61.5726 31.5355 TIMING: 42176500 CPU: 10709.4, 0.00863161/step Wall: 10709.4, 0.00863161/step, 18.7582 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42176500 1909.0233 10334.8874 6838.4958 76.7722 -67956.5374 -471.8170 0.0000 0.0000 21955.5438 -27313.6318 310.2649 -49269.1756 -27147.2192 310.2433 -228.2824 -206.5769 312227.2102 18.2596 18.6068 PRESSURE: 42177000 -337.946 -197.756 -102.935 -197.756 782.746 2.89871 -102.935 2.89871 -398.691 GPRESSURE: 42177000 -219.922 -253.509 4.8162 -68.5103 655.397 81.2907 99.0535 36.5439 -374.297 PRESSAVG: 42177000 -20.9403 -0.427684 -3.53297 -0.427684 23.4568 6.68575 -3.53297 6.68575 -16.7832 GPRESSAVG: 42177000 -20.7278 1.21063 -2.99004 -2.81365 24.6082 6.95396 -0.878031 8.61744 -17.2158 TIMING: 42177000 CPU: 10713.7, 0.00864333/step Wall: 10713.7, 0.00864333/step, 18.7824 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42177000 1871.1128 10442.8848 6756.0568 88.6090 -67841.6788 -618.1756 0.0000 0.0000 21825.2596 -27475.9314 308.4238 -49301.1910 -27301.6178 309.6048 15.3696 20.3927 310097.9103 -4.7555 -4.4451 PRESSURE: 42177500 142.841 -257.777 139.657 -257.777 159.854 -101.103 139.657 -101.103 346.568 GPRESSURE: 42177500 289.363 -221.81 134.296 -180.315 17.9612 -61.8841 384.059 -289.721 359.714 PRESSAVG: 42177500 -35.9876 -64.8649 21.9276 -64.8649 40.6254 -31.4921 21.9276 -31.4921 -31.9022 GPRESSAVG: 42177500 -36.9297 -65.0438 22.6713 -61.759 41.0082 -32.5055 19.5686 -29.897 -33.653 TIMING: 42177500 CPU: 10718, 0.00858899/step Wall: 10718, 0.00858899/step, 18.6632 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42177500 1877.2762 10382.5548 6781.8481 76.2327 -67950.0678 -521.6752 0.0000 0.0000 21928.0660 -27425.7653 309.8766 -49353.8313 -27246.1900 308.5910 216.4208 222.3462 311339.4177 -9.0882 -9.8582 LDB: ============= START OF LOAD BALANCING ============== 10723.6 LDB: ============== END OF LOAD BALANCING =============== 10723.7 LDB: =============== DONE WITH MIGRATION ================ 10723.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10724 LDB: Largest compute 952 load 0.041320 is 13.5% of average load 0.306193 LDB: Average compute 0.010252 is 3.3% of average load 0.306193 LDB: TIME 10724 LOAD: AVG 0.306193 MAX 0.332319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10724 LOAD: AVG 0.306193 MAX 0.332319 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10724 LOAD: AVG 0.306193 MAX 0.322949 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10724 LDB: =============== DONE WITH MIGRATION ================ 10724 Info: useSync: 1 useProxySync: 0 PRESSURE: 42178000 253.661 -81.7463 171.87 -81.7463 -22.8871 304.376 171.87 304.376 583.887 GPRESSURE: 42178000 242.757 -89.9017 247.729 -16.096 26.3345 195.186 261.469 299.576 582.838 PRESSAVG: 42178000 109.69 -26.338 62.8029 -26.338 -75.4152 5.23016 62.8029 5.23016 1.84753 GPRESSAVG: 42178000 109.853 -28.6348 61.4629 -29.3207 -74.5781 4.2347 62.2892 4.69093 2.68482 TIMING: 42178000 CPU: 10722.3, 0.00865608/step Wall: 10722.3, 0.00865607/step, 18.8077 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42178000 1845.3228 10307.6907 6823.4652 84.0265 -67957.8286 -479.2515 0.0000 0.0000 21978.6352 -27397.9397 310.5912 -49376.5749 -27228.6686 310.5675 271.5537 283.9764 310720.1427 12.0406 12.6534 PRESSURE: 42178500 -19.9192 205.652 273.889 205.652 230.519 -61.5185 273.889 -61.5185 -192.97 GPRESSURE: 42178500 105.24 -17.6515 323.783 175.088 340.123 -262.968 100.206 -51.5769 -326.085 PRESSAVG: 42178500 49.3627 6.97252 22.7308 6.97252 -21.613 -3.05476 22.7308 -3.05476 8.87987 GPRESSAVG: 42178500 49.1347 7.65907 22.7106 7.99707 -19.0987 -3.5258 23.4718 -3.31909 7.33159 TIMING: 42178500 CPU: 10726.6, 0.00853128/step Wall: 10726.6, 0.00853128/step, 18.5354 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42178500 1856.2269 10429.4040 6841.1887 83.5331 -67748.9193 -627.6461 0.0000 0.0000 21971.5437 -27194.6690 310.4910 -49166.2127 -27026.2433 310.8576 5.8767 39.7595 310470.2304 12.2099 12.4559 PRESSURE: 42179000 658.747 257.815 -384.961 257.815 347.624 -382.995 -384.961 -382.995 316.291 GPRESSURE: 42179000 562.047 324.604 -399.744 102.39 401.025 -425.704 -379.805 -351.441 379.831 PRESSAVG: 42179000 29.2396 21.6014 0.363606 21.6014 -20.4099 14.8548 0.363606 14.8548 10.7863 GPRESSAVG: 42179000 29.8483 22.8271 2.72048 21.4146 -22.1317 14.9376 -1.34707 14.7066 10.9492 TIMING: 42179000 CPU: 10730.8, 0.00852454/step Wall: 10730.8, 0.00852453/step, 18.5196 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42179000 1887.8133 10417.1169 6833.6312 83.9318 -67994.0071 -446.8785 0.0000 0.0000 22014.4493 -27203.9430 311.0973 -49218.3924 -27034.5142 310.2265 440.8876 447.6342 311088.9527 6.5386 6.2219 PRESSURE: 42179500 333.858 -82.502 -143.22 -82.502 607.863 151.124 -143.22 151.124 421.9 GPRESSURE: 42179500 403.189 -143.762 -255.482 138.207 539.48 81.6664 30.7072 124.554 448.527 PRESSAVG: 42179500 44.3615 4.42578 65.7886 4.42578 -67.4182 -61.2676 65.7886 -61.2676 -9.81949 GPRESSAVG: 42179500 46.6751 3.57571 65.2831 4.68831 -69.8901 -60.7002 65.5088 -62.6352 -11.1989 TIMING: 42179500 CPU: 10735.1, 0.00846097/step Wall: 10735.1, 0.00846097/step, 18.3803 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42179500 1839.9970 10240.1909 6812.1269 76.8829 -67831.7352 -348.3661 0.0000 0.0000 22053.4459 -27157.4576 311.6484 -49210.9035 -26972.6508 310.7242 454.5404 463.7322 311871.4743 -10.9587 -11.4713 LDB: ============= START OF LOAD BALANCING ============== 10737.3 LDB: ============== END OF LOAD BALANCING =============== 10737.3 LDB: =============== DONE WITH MIGRATION ================ 10737.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10737.7 LDB: Largest compute 952 load 0.044790 is 14.7% of average load 0.303804 LDB: Average compute 0.010197 is 3.4% of average load 0.303804 LDB: TIME 10737.7 LOAD: AVG 0.303804 MAX 0.332099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10737.7 LOAD: AVG 0.303804 MAX 0.332099 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10737.7 LOAD: AVG 0.303804 MAX 0.320424 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10737.7 LDB: =============== DONE WITH MIGRATION ================ 10737.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42180000 WRITING COORDINATES TO RESTART FILE AT STEP 42180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42180000 385.84 -57.0966 -3.77428 -57.0966 270.084 195.869 -3.77428 195.869 -801.57 GPRESSURE: 42180000 377.874 -59.525 202.643 -105.282 310.181 221.12 1.03247 70.7947 -846.54 PRESSAVG: 42180000 46.2905 26.5287 -13.104 26.5287 27.2621 -1.52073 -13.104 -1.52073 26.1792 GPRESSAVG: 42180000 46.7367 25.3053 -14.5613 27.1012 26.4987 -1.2317 -12.5945 -0.959484 26.4954 TIMING: 42180000 CPU: 10739.4, 0.00862349/step Wall: 10739.4, 0.00862348/step, 18.7321 hours remaining, 3826.882812 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: 42180000 1884.3490 10408.9679 6893.1353 78.2166 -67899.7431 -497.3963 0.0000 0.0000 21971.8258 -27160.6448 310.4950 -49132.4706 -26991.4138 311.5903 -48.5488 -52.8284 310590.5152 33.2440 33.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42180000 PRESSURE: 42180500 -134.898 159.873 -211.574 159.873 254.71 24.121 -211.574 24.121 263.364 GPRESSURE: 42180500 -269.457 96.4971 -146.782 178.788 340.304 -119.095 -104.921 199.238 280.927 PRESSAVG: 42180500 30.8982 39.7651 -36.7925 39.7651 1.14306 -7.41739 -36.7925 -7.41739 10.408 GPRESSAVG: 42180500 30.1585 39.1219 -36.8041 39.1032 2.51584 -7.57546 -37.7651 -6.88693 9.30149 TIMING: 42180500 CPU: 10743.6, 0.00854227/step Wall: 10743.6, 0.00854227/step, 18.5545 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42180500 1863.2949 10396.8300 6830.2230 72.0377 -67881.3074 -542.0178 0.0000 0.0000 22063.4248 -27197.5148 311.7894 -49260.9397 -27029.8170 311.8748 127.7254 117.2577 310041.3474 14.1497 13.9920 PRESSURE: 42181000 -166.814 -127.118 -37.1841 -127.118 397.264 -344.646 -37.1841 -344.646 -102.689 GPRESSURE: 42181000 -70.8598 -144.652 15.9206 82.4627 449.055 -205.096 -89.8419 -251.491 -250.889 PRESSAVG: 42181000 -3.71458 -19.692 -7.55194 -19.692 4.1729 -52.0057 -7.55194 -52.0057 -9.41269 GPRESSAVG: 42181000 -3.65943 -20.2225 -8.73421 -20.0934 4.01321 -49.836 -7.68401 -51.9161 -8.23108 TIMING: 42181000 CPU: 10747.9, 0.00854597/step Wall: 10747.9, 0.00854597/step, 18.5614 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42181000 1848.2966 10259.4519 6830.8178 76.9702 -67623.8749 -690.4144 0.0000 0.0000 21910.6337 -27388.1191 309.6302 -49298.7528 -27208.5044 310.6037 42.5870 42.4355 311298.1588 -2.9848 -2.6258 LDB: ============= START OF LOAD BALANCING ============== 10751 LDB: ============== END OF LOAD BALANCING =============== 10751 LDB: =============== DONE WITH MIGRATION ================ 10751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10751.4 LDB: Largest compute 754 load 0.039335 is 13.3% of average load 0.296189 LDB: Average compute 0.010192 is 3.4% of average load 0.296189 LDB: TIME 10751.4 LOAD: AVG 0.296189 MAX 0.324797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10751.4 LOAD: AVG 0.296189 MAX 0.324797 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10751.4 LOAD: AVG 0.296189 MAX 0.312342 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10751.4 LDB: =============== DONE WITH MIGRATION ================ 10751.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42181500 170.846 -157.101 134.17 -157.101 -55.3412 -659.322 134.17 -659.322 8.54022 GPRESSURE: 42181500 140.437 -312.826 158.463 -183.42 -41.6543 -586.782 305.207 -629.677 71.4439 PRESSAVG: 42181500 0.625469 -64.4548 -14.772 -64.4548 9.28218 22.4289 -14.772 22.4289 8.06813 GPRESSAVG: 42181500 2.06993 -64.1319 -15.1176 -65.876 8.84201 21.4446 -13.7324 22.8182 8.82722 TIMING: 42181500 CPU: 10752.2, 0.008512/step Wall: 10752.2, 0.008512/step, 18.4864 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42181500 1838.7524 10385.6802 6800.2511 88.8321 -67660.9700 -717.5979 0.0000 0.0000 22046.3792 -27218.6730 311.5485 -49265.0522 -27040.6840 310.2777 41.3484 56.7423 311757.5089 5.9919 6.5797 PRESSURE: 42182000 -519.076 14.1757 63.9265 14.1757 224.608 -274.749 63.9265 -274.749 258.156 GPRESSURE: 42182000 -372.84 -50.4774 170.985 234.473 241.68 -185.615 13.7861 -337.684 199.41 PRESSAVG: 42182000 20.3851 -3.50335 18.8643 -3.50335 1.99347 -62.4482 18.8643 -62.4482 20.7738 GPRESSAVG: 42182000 20.9539 -3.34354 20.1162 -2.14047 3.77888 -63.303 17.747 -63.2393 20.3569 TIMING: 42182000 CPU: 10756.4, 0.00854021/step Wall: 10756.4, 0.00854021/step, 18.5465 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42182000 1868.8465 10298.4740 6805.3631 85.7741 -67689.4091 -523.1457 0.0000 0.0000 21927.4804 -27226.6166 309.8683 -49154.0970 -27055.8083 310.7098 -12.1038 22.7504 311450.4625 14.3841 15.0299 PRESSURE: 42182500 229.939 -119.244 77.108 -119.244 306.926 132.671 77.108 132.671 -388.081 GPRESSURE: 42182500 215.636 -105.909 147.041 -295.263 345.052 73.4445 71.59 132.359 -369.151 PRESSAVG: 42182500 3.57359 15.2657 29.0726 15.2657 -75.8374 -133.668 29.0726 -133.668 -12.4455 GPRESSAVG: 42182500 4.92423 14.8002 29.5405 15.0976 -75.6302 -133.54 27.427 -131.974 -11.15 TIMING: 42182500 CPU: 10760.7, 0.00853967/step Wall: 10760.7, 0.00853967/step, 18.5441 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42182500 1893.8022 10344.6146 6802.3587 90.9093 -68148.8339 -428.3811 0.0000 0.0000 21979.4388 -27466.0915 310.6025 -49445.5303 -27299.9679 309.5884 49.5947 63.8456 310717.8800 -28.2364 -27.2853 LDB: ============= START OF LOAD BALANCING ============== 10764.7 LDB: ============== END OF LOAD BALANCING =============== 10764.7 LDB: =============== DONE WITH MIGRATION ================ 10764.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10765 LDB: Largest compute 138 load 0.041951 is 14.0% of average load 0.299751 LDB: Average compute 0.010244 is 3.4% of average load 0.299751 LDB: TIME 10765 LOAD: AVG 0.299751 MAX 0.328504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10765 LOAD: AVG 0.299751 MAX 0.328504 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10765 LOAD: AVG 0.299751 MAX 0.31611 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10765 LDB: =============== DONE WITH MIGRATION ================ 10765 Info: useSync: 1 useProxySync: 0 PRESSURE: 42183000 -217.042 -151.535 77.6723 -151.535 15.1413 333.096 77.6723 333.096 -521.059 GPRESSURE: 42183000 -7.59881 -256.807 118.642 -76.0925 -11.2402 192.802 217.088 373.938 -560.889 PRESSAVG: 42183000 8.61557 30.6496 25.1359 30.6496 10.1628 -33.0913 25.1359 -33.0913 -42.251 GPRESSAVG: 42183000 9.92854 31.0487 25.8817 31.6079 10.7763 -34.3131 25.7247 -33.2143 -40.6238 TIMING: 42183000 CPU: 10765, 0.00856931/step Wall: 10765, 0.00856931/step, 18.6073 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42183000 1871.4055 10363.2750 6779.6377 84.5302 -67540.3744 -851.6794 0.0000 0.0000 22063.1050 -27230.1004 311.7849 -49293.2054 -27051.6691 311.1332 -240.9865 -193.2428 310008.7611 -7.8242 -6.6397 PRESSURE: 42183500 -3.7748 -89.9433 21.4093 -89.9433 402.302 565.578 21.4093 565.578 159.242 GPRESSURE: 42183500 3.47848 -13.6303 -51.8297 -63.0363 478.748 554.406 86.8887 255.616 135.437 PRESSAVG: 42183500 -2.06043 61.2228 40.0822 61.2228 18.8698 27.0964 40.0822 27.0964 8.48423 GPRESSAVG: 42183500 -2.13421 60.0557 39.829 61.1165 18.9192 26.123 40.5686 24.8222 7.25541 TIMING: 42183500 CPU: 10769.3, 0.00852133/step Wall: 10769.3, 0.00852133/step, 18.5019 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42183500 1849.9684 10448.0152 6822.0241 85.4532 -67621.8604 -617.3225 0.0000 0.0000 22050.4384 -26983.2837 311.6059 -49033.7221 -26807.6140 310.8002 185.9230 205.8877 310987.6202 8.4312 8.0135 PRESSURE: 42184000 342.559 217.621 -428.218 217.621 172.892 -213.831 -428.218 -213.831 -404.66 GPRESSURE: 42184000 295.779 178.705 -332.128 346.934 160.787 -176.683 -326.048 -132.319 -311.926 PRESSAVG: 42184000 110.514 94.3526 -58.0382 94.3526 -28.0437 -41.166 -58.0382 -41.166 16.6984 GPRESSAVG: 42184000 111.218 94.4153 -55.5161 93.6207 -27.9283 -41.4215 -58.4557 -40.3665 15.0236 TIMING: 42184000 CPU: 10773.5, 0.00856299/step Wall: 10773.5, 0.00856299/step, 18.5912 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42184000 1891.0059 10348.1915 6798.5684 88.7488 -67980.6486 -505.7554 0.0000 0.0000 22098.7032 -27261.1863 312.2879 -49359.8895 -27086.9132 311.2358 36.9306 48.2135 311047.0227 33.0561 32.7713 LDB: ============= START OF LOAD BALANCING ============== 10778.3 LDB: ============== END OF LOAD BALANCING =============== 10778.3 LDB: =============== DONE WITH MIGRATION ================ 10778.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10778.7 LDB: Largest compute 138 load 0.040747 is 13.7% of average load 0.297014 LDB: Average compute 0.010212 is 3.4% of average load 0.297014 LDB: TIME 10778.7 LOAD: AVG 0.297014 MAX 0.315895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.88 MB LDB: TIME 10778.7 LOAD: AVG 0.297014 MAX 0.315895 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: TIME 10778.7 LOAD: AVG 0.297014 MAX 0.313003 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3826.88 MB LDB: ============== END OF LOAD BALANCING =============== 10778.7 LDB: =============== DONE WITH MIGRATION ================ 10778.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42184500 -240.253 -50.6463 -263.931 -50.6463 -337.13 42.0182 -263.931 42.0182 -453.891 GPRESSURE: 42184500 -262.887 -159.753 -181.939 -214.305 -302.583 71.3561 -145.598 186.593 -438.292 PRESSAVG: 42184500 13.8819 33.5987 7.44808 33.5987 -47.962 -10.2876 7.44808 -10.2876 -1.90309 GPRESSAVG: 42184500 14.3184 34.8886 7.62742 33.76 -50.8056 -11.6624 7.57744 -9.79626 -2.85372 TIMING: 42184500 CPU: 10777.8, 0.00855753/step Wall: 10777.8, 0.00855753/step, 18.5782 hours remaining, 3826.882812 MB of memory in use. ENERGY: 42184500 1894.6149 10381.3604 6789.4647 85.7873 -67680.3030 -645.1650 0.0000 0.0000 21855.7665 -27318.4743 308.8549 -49174.2408 -27146.6262 310.4759 -343.7577 -334.5873 310715.9887 -11.9944 -13.1136 WRITING COORDINATES TO DCD FILE AT STEP 42185000 WRITING COORDINATES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42185000 207.842 61.0117 258.709 61.0117 12.2343 -271.962 258.709 -271.962 35.4245 GPRESSURE: 42185000 161.084 162.143 274.177 -1.18203 91.0657 -242.058 321.562 -215.774 42.9996 PRESSAVG: 42185000 0.830653 -19.3902 21.1081 -19.3902 -63.7056 -32.7749 21.1081 -32.7749 -5.35122 GPRESSAVG: 42185000 0.859888 -20.3461 22.7959 -19.5538 -61.2484 -32.8502 21.7557 -32.7079 -5.44923 TIMING: 42185000 CPU: 10782.1, 0.00859819/step Wall: 10782.1, 0.00859819/step, 18.6652 hours remaining, 3832.882812 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: 42185000 1887.7882 10266.6445 6810.3790 92.1378 -67874.9310 -467.0104 0.0000 0.0000 21867.2783 -27417.7136 309.0176 -49284.9919 -27237.6842 309.7550 85.1669 98.3830 311950.3742 -22.7421 -21.9459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42185000 PRESSURE: 42185500 791.416 21.8456 -399.559 21.8456 -417.994 26.4306 -399.559 26.4306 416.658 GPRESSURE: 42185500 730.238 -109.596 -121.524 92.9564 -203.999 100.559 -227.007 -75.489 332.411 PRESSAVG: 42185500 -30.6824 12.6552 19.5221 12.6552 -8.62295 12.7986 19.5221 12.7986 25.4041 GPRESSAVG: 42185500 -30.1864 11.3936 19.3525 13.1899 -10.7446 14.8148 20.5688 12.7323 26.2575 TIMING: 42185500 CPU: 10786.4, 0.00853313/step Wall: 10786.4, 0.00853313/step, 18.5228 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42185500 1756.5705 10318.5504 6821.4885 75.0571 -67473.5609 -731.4110 0.0000 0.0000 22008.3180 -27224.9875 311.0107 -49233.3054 -27049.3969 309.4566 263.3603 286.2164 310357.5368 -4.6337 -4.8912 LDB: ============= START OF LOAD BALANCING ============== 10792 LDB: ============== END OF LOAD BALANCING =============== 10792 LDB: =============== DONE WITH MIGRATION ================ 10792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10792.4 LDB: Largest compute 952 load 0.041714 is 14.0% of average load 0.298321 LDB: Average compute 0.010251 is 3.4% of average load 0.298321 LDB: TIME 10792.4 LOAD: AVG 0.298321 MAX 0.320391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10792.4 LOAD: AVG 0.298321 MAX 0.320391 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10792.4 LOAD: AVG 0.298321 MAX 0.314396 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10792.4 LDB: =============== DONE WITH MIGRATION ================ 10792.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42186000 -337.315 -39.9861 -118.819 -39.9861 -49.4935 192.73 -118.819 192.73 78.3074 GPRESSURE: 42186000 -135.561 102.54 -62.1816 -27.913 -175.475 263.317 -264.697 259.546 34.7871 PRESSAVG: 42186000 30.2355 52.909 -56.1297 52.909 -58.6918 1.72873 -56.1297 1.72873 -5.24803 GPRESSAVG: 42186000 28.9933 52.7633 -53.7083 50.7957 -57.7882 1.45651 -58.1362 1.3442 -6.14157 TIMING: 42186000 CPU: 10790.7, 0.00857605/step Wall: 10790.7, 0.00857605/step, 18.6148 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42186000 1936.9918 10374.2983 6768.0629 78.3449 -67649.9161 -614.7474 0.0000 0.0000 22080.8728 -27026.0928 312.0360 -49106.9655 -26846.8508 310.5126 -102.8337 -92.0829 310310.6482 -11.2348 -11.6455 PRESSURE: 42186500 -278.969 -129.355 330.598 -129.355 116.825 242.164 330.598 242.164 -32.3332 GPRESSURE: 42186500 -229.707 -264.528 220.302 -225.617 149.87 232.679 395.243 141.293 15.9804 PRESSAVG: 42186500 -14.4348 -2.56203 6.14364 -2.56203 -39.9792 -3.12544 6.14364 -3.12544 5.69828 GPRESSAVG: 42186500 -14.1492 -2.48968 5.13747 -2.93561 -40.5352 -3.1556 8.11911 -1.8247 5.02382 TIMING: 42186500 CPU: 10795, 0.00859725/step Wall: 10795, 0.00859725/step, 18.6596 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42186500 1842.8903 10396.1701 6834.3549 91.8556 -67791.7579 -516.1083 0.0000 0.0000 22003.6318 -27138.9636 310.9444 -49142.5954 -26972.1259 311.9866 -64.8259 -21.2853 309654.5913 -16.2386 -16.5535 PRESSURE: 42187000 -175.524 -237.03 -71.3134 -237.03 -303.523 -155.326 -71.3134 -155.326 12.4265 GPRESSURE: 42187000 -178.925 -13.3326 -123.928 -383.855 -37.8811 -222.593 58.9776 -72.2213 -178.734 PRESSAVG: 42187000 13.0574 -39.6877 -2.493 -39.6877 3.63907 27.3539 -2.493 27.3539 -2.57509 GPRESSAVG: 42187000 11.8047 -38.9248 -2.44459 -42.6014 4.86166 28.8444 -4.38757 25.807 -3.41987 TIMING: 42187000 CPU: 10799.3, 0.00859741/step Wall: 10799.3, 0.00859741/step, 18.6588 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42187000 1902.7663 10323.1532 6739.8748 79.6669 -67681.8951 -458.5556 0.0000 0.0000 21928.3535 -27166.6361 309.8806 -49094.9896 -26985.9151 310.1961 -155.5401 -131.8466 311492.3300 4.7071 4.4155 PRESSURE: 42187500 -156.088 -645.959 65.7763 -645.959 -218.806 325.943 65.7763 325.943 321.537 GPRESSURE: 42187500 -332.742 -524.298 120.202 -532.441 -101.069 253.777 135.474 310.937 315.717 PRESSAVG: 42187500 118.209 -9.77577 -0.756076 -9.77577 -44.9786 14.8905 -0.756076 14.8905 46.9778 GPRESSAVG: 42187500 119.574 -10.9275 0.186616 -9.05744 -45.6406 12.993 0.53945 15.6217 45.5926 TIMING: 42187500 CPU: 10803.5, 0.00849792/step Wall: 10803.5, 0.00849792/step, 18.4417 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42187500 1845.0681 10323.0142 6849.2502 78.8163 -67844.8335 -644.0247 0.0000 0.0000 22103.8343 -27288.8750 312.3604 -49392.7093 -27110.4796 311.0616 -17.7856 -39.3647 310614.7638 40.0693 39.8421 LDB: ============= START OF LOAD BALANCING ============== 10805.8 LDB: ============== END OF LOAD BALANCING =============== 10805.8 LDB: =============== DONE WITH MIGRATION ================ 10805.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10806.1 LDB: Largest compute 952 load 0.039518 is 13.3% of average load 0.297557 LDB: Average compute 0.010229 is 3.4% of average load 0.297557 LDB: TIME 10806.1 LOAD: AVG 0.297557 MAX 0.322375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10806.1 LOAD: AVG 0.297557 MAX 0.322375 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10806.1 LOAD: AVG 0.297557 MAX 0.313872 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10806.1 LDB: =============== DONE WITH MIGRATION ================ 10806.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42188000 -2.68214 74.3728 -558.657 74.3728 -448.066 27.5991 -558.657 27.5991 -302.303 GPRESSURE: 42188000 -16.8326 213.904 -573.883 -113.598 -462.304 174.286 -627.88 69.9868 -197.749 PRESSAVG: 42188000 30.8698 -35.6774 -52.4951 -35.6774 16.4808 -20.6337 -52.4951 -20.6337 -3.39774 GPRESSAVG: 42188000 29.6948 -36.9091 -53.2147 -38.1226 13.2367 -20.6418 -51.8185 -21.4223 -3.84619 TIMING: 42188000 CPU: 10807.8, 0.0086354/step Wall: 10807.8, 0.0086354/step, 18.7388 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42188000 1957.5275 10299.7392 6812.3901 81.0888 -67819.8654 -431.1679 0.0000 0.0000 21763.9951 -27336.2925 307.5580 -49100.2877 -27162.5787 309.9175 -251.0171 -225.6288 311920.7589 14.6510 13.0284 PRESSURE: 42188500 618.393 22.4142 -186.037 22.4142 183.544 -132.195 -186.037 -132.195 542.688 GPRESSURE: 42188500 673.245 37.0446 -282.861 23.4282 305.659 -154.176 -186.968 -80.4729 403.153 PRESSAVG: 42188500 52.9497 45.0293 -6.95236 45.0293 -40.6726 18.3635 -6.95236 18.3635 -18.2898 GPRESSAVG: 42188500 51.8793 43.8597 -6.09579 46.1802 -40.3371 17.441 -6.56852 17.9944 -17.3299 TIMING: 42188500 CPU: 10812.2, 0.00864994/step Wall: 10812.2, 0.00864994/step, 18.7692 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42188500 1858.7834 10194.9433 6820.3308 82.0507 -68231.3843 -246.3726 0.0000 0.0000 21851.3644 -27670.2843 308.7927 -49521.6487 -27503.5214 308.2436 448.2085 460.6856 310452.6004 -2.0042 -1.9293 PRESSURE: 42189000 -336.558 171.201 12.8265 171.201 -21.7617 -208.733 12.8265 -208.733 -32.611 GPRESSURE: 42189000 -149.835 237.793 -14.8862 78.5576 -68.6039 -329.877 -135.554 -303.448 -30.4818 PRESSAVG: 42189000 72.1637 4.88314 -30.4639 4.88314 -8.1547 58.4176 -30.4639 58.4176 -4.34178 GPRESSAVG: 42189000 72.1397 5.70136 -31.0041 6.18682 -9.64341 58.7598 -29.0051 59.9336 -3.14071 TIMING: 42189000 CPU: 10816.5, 0.00861092/step Wall: 10816.5, 0.00861093/step, 18.6833 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42189000 1874.3163 10334.1246 6831.1443 80.1224 -67849.0456 -635.3946 0.0000 0.0000 21746.4764 -27618.2562 307.3104 -49364.7326 -27444.2502 308.7412 -130.3103 -82.9736 310228.0083 19.8891 19.7852 LDB: ============= START OF LOAD BALANCING ============== 10819.5 LDB: ============== END OF LOAD BALANCING =============== 10819.5 LDB: =============== DONE WITH MIGRATION ================ 10819.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10819.9 LDB: Largest compute 952 load 0.041217 is 13.5% of average load 0.304696 LDB: Average compute 0.010259 is 3.4% of average load 0.304696 LDB: TIME 10819.9 LOAD: AVG 0.304696 MAX 0.338501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10819.9 LOAD: AVG 0.304696 MAX 0.338501 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10819.9 LOAD: AVG 0.304696 MAX 0.321364 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10819.9 LDB: =============== DONE WITH MIGRATION ================ 10819.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42189500 23.5711 -17.6161 6.68481 -17.6161 -10.0222 -206.544 6.68481 -206.544 -9.17512 GPRESSURE: 42189500 95.8512 -93.8166 -27.6164 -50.1979 54.3005 -119.199 -3.34145 -118.31 -143.053 PRESSAVG: 42189500 -13.9884 -23.6324 7.11938 -23.6324 -24.3825 8.25378 7.11938 8.25378 -32.0896 GPRESSAVG: 42189500 -14.1135 -23.1108 9.22278 -22.7481 -21.9599 8.97154 7.13084 7.84919 -33.9176 TIMING: 42189500 CPU: 10820.8, 0.00857928/step Wall: 10820.8, 0.00857928/step, 18.6135 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42189500 1891.7310 10321.8374 6867.5454 78.6778 -67778.9181 -792.8890 0.0000 0.0000 21761.1664 -27650.8491 307.5180 -49412.0155 -27488.3164 308.5457 1.4579 2.3664 310159.4425 -23.4868 -23.3303 WRITING COORDINATES TO DCD FILE AT STEP 42190000 WRITING COORDINATES TO RESTART FILE AT STEP 42190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42190000 -2.2582 -163.19 -242.161 -163.19 112.098 198.406 -242.161 198.406 775.973 GPRESSURE: 42190000 117.341 8.50391 -63.3274 -156.9 107.045 157.071 -315.611 56.2714 758.169 PRESSAVG: 42190000 -5.63029 38.6429 -60.9307 38.6429 9.65593 16.3564 -60.9307 16.3564 -5.51526 GPRESSAVG: 42190000 -5.69254 36.8038 -61.5394 41.7861 7.12525 17.3634 -59.1517 17.0722 -5.19047 TIMING: 42190000 CPU: 10825.1, 0.0085992/step Wall: 10825.1, 0.0085992/step, 18.6555 hours remaining, 3832.882812 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: 42190000 1861.3766 10221.8523 6841.3468 89.9867 -67819.7748 -626.3144 0.0000 0.0000 21950.8002 -27480.7266 310.1978 -49431.5268 -27303.3374 309.3273 295.2709 327.5183 309696.3048 -0.4965 -1.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42190000 PRESSURE: 42190500 653.257 455.939 -164.602 455.939 309.974 459.778 -164.602 459.778 451.879 GPRESSURE: 42190500 694.702 396.533 -357.309 520.605 349.156 510.88 -15.3817 189.38 387.85 PRESSAVG: 42190500 -43.2196 41.546 23.0876 41.546 16.07 22.876 23.0876 22.876 38.5527 GPRESSAVG: 42190500 -44.5356 42.5802 21.2755 40.1925 16.1162 21.5651 20.4403 22.8407 37.465 TIMING: 42190500 CPU: 10829.3, 0.00854411/step Wall: 10829.3, 0.00854411/step, 18.5348 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42190500 1876.7261 10421.7492 6849.9786 79.7047 -67907.9587 -538.9938 0.0000 0.0000 21826.6206 -27392.1734 308.4430 -49218.7939 -27216.4985 309.3838 471.7034 477.2361 309177.0667 3.8010 3.0152 LDB: ============= START OF LOAD BALANCING ============== 10833.3 LDB: ============== END OF LOAD BALANCING =============== 10833.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10833.3 LDB: ============= START OF LOAD BALANCING ============== 10833.6 LDB: Largest compute 952 load 0.039338 is 12.9% of average load 0.304719 LDB: Average compute 0.010246 is 3.4% of average load 0.304719 LDB: TIME 10833.6 LOAD: AVG 0.304719 MAX 0.333876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10833.6 LOAD: AVG 0.304719 MAX 0.333876 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10833.6 LOAD: AVG 0.304719 MAX 0.321306 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10833.6 LDB: =============== DONE WITH MIGRATION ================ 10833.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42191000 -577.943 20.4125 -426.199 20.4125 -293.283 199.041 -426.199 199.041 270.296 GPRESSURE: 42191000 -573.996 -2.11517 -343.108 90.788 -355.457 45.3034 -350.928 229.046 269.465 PRESSAVG: 42191000 57.6373 5.01221 -27.8539 5.01221 -22.5858 -35.7651 -27.8539 -35.7651 -6.26594 GPRESSAVG: 42191000 56.8491 5.04048 -27.3943 5.21873 -21.6597 -33.8124 -28.5877 -37.7241 -7.04423 TIMING: 42191000 CPU: 10833.6, 0.00857577/step Wall: 10833.6, 0.00857577/step, 18.6023 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42191000 1867.8853 10368.5576 6835.6201 75.3402 -67724.8679 -593.0201 0.0000 0.0000 21974.6975 -27195.7872 310.5355 -49170.4847 -27022.7857 310.5437 -200.3101 -219.9961 310636.7728 9.5952 9.3817 PRESSURE: 42191500 555.677 250.194 -392.622 250.194 96.4697 126.629 -392.622 126.629 179.734 GPRESSURE: 42191500 623.777 -4.27765 -372.306 248.591 57.9659 121.748 -307.547 44.0178 102.278 PRESSAVG: 42191500 28.515 9.31676 -108.713 9.31676 -31.7639 32.4498 -108.713 32.4498 32.7267 GPRESSAVG: 42191500 28.8386 7.29726 -108.661 11.5235 -34.2511 31.0306 -107.111 32.4327 30.7904 TIMING: 42191500 CPU: 10837.9, 0.00855035/step Wall: 10837.9, 0.00855035/step, 18.546 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42191500 1857.3427 10386.7744 6839.3309 89.1689 -67954.2950 -444.1338 0.0000 0.0000 22097.9064 -27127.9055 312.2767 -49225.8118 -26961.8433 311.4669 277.2935 261.3404 310864.8645 9.8260 8.4593 PRESSURE: 42192000 418.972 -12.9429 -91.0422 -12.9429 952.479 -116.293 -91.0422 -116.293 -1096.57 GPRESSURE: 42192000 420.788 209.355 -295.078 -1.0464 870.649 -147.237 -138.622 -41.2653 -890.163 PRESSAVG: 42192000 50.3403 67.2304 -97.6698 67.2304 3.01605 -51.2634 -97.6698 -51.2634 -15.0517 GPRESSAVG: 42192000 51.0332 69.0817 -97.0329 65.3656 3.63786 -52.3297 -97.1338 -52.5439 -14.8266 TIMING: 42192000 CPU: 10842.2, 0.00854388/step Wall: 10842.2, 0.00854388/step, 18.5307 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42192000 1886.4524 10526.6502 6834.4252 92.3884 -67844.6367 -501.6181 0.0000 0.0000 21896.5669 -27109.7717 309.4314 -49006.3386 -26942.6064 310.3328 91.6255 133.7580 311685.1537 12.7682 13.2815 LDB: ============= START OF LOAD BALANCING ============== 10846.9 LDB: ============== END OF LOAD BALANCING =============== 10846.9 LDB: =============== DONE WITH MIGRATION ================ 10846.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10847.3 LDB: Largest compute 952 load 0.042963 is 14.4% of average load 0.298278 LDB: Average compute 0.010209 is 3.4% of average load 0.298278 LDB: TIME 10847.3 LOAD: AVG 0.298278 MAX 0.324322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10847.3 LOAD: AVG 0.298278 MAX 0.324322 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10847.3 LOAD: AVG 0.298278 MAX 0.314502 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10847.3 LDB: =============== DONE WITH MIGRATION ================ 10847.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42192500 586.209 134.962 -113.366 134.962 561.341 50.5379 -113.366 50.5379 785.972 GPRESSURE: 42192500 599.179 25.2507 -19.3848 -82.8527 477.09 98.7872 -28.7626 -24.6001 877.27 PRESSAVG: 42192500 -55.4698 26.5942 16.6359 26.5942 -40.6956 -3.38264 16.6359 -3.38264 -5.00823 GPRESSAVG: 42192500 -56.6297 22.198 15.7891 28.7494 -39.4723 -4.52934 17.81 -4.62225 -6.6131 TIMING: 42192500 CPU: 10846.4, 0.00851535/step Wall: 10846.4, 0.00851535/step, 18.4677 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42192500 1871.8364 10456.1708 6834.5794 87.8066 -68174.1665 -272.6380 0.0000 0.0000 21884.1998 -27312.2114 309.2567 -49196.4112 -27145.1435 310.4148 644.5072 651.1794 310696.2717 -33.7245 -34.2384 PRESSURE: 42193000 536.884 -339.052 -69.041 -339.052 -88.9534 112.755 -69.041 112.755 398.069 GPRESSURE: 42193000 447.154 -209.684 -6.19046 -280.876 36.4441 98.9632 133.568 121.563 388.203 PRESSAVG: 42193000 41.9364 3.85757 -68.8548 3.85757 -21.269 17.1743 -68.8548 17.1743 -33.1575 GPRESSAVG: 42193000 40.0727 6.30837 -66.2661 5.43418 -20.9644 17.8084 -68.6474 17.6024 -32.664 TIMING: 42193000 CPU: 10850.6, 0.00842681/step Wall: 10850.6, 0.00842681/step, 18.2745 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42193000 1793.5265 10272.2271 6925.8562 80.3524 -67687.3920 -579.4572 0.0000 0.0000 22154.9624 -27039.9245 313.0830 -49194.8869 -26861.6498 310.6810 282.0000 290.6003 310441.4441 -4.1634 -4.5186 PRESSURE: 42193500 84.6942 -7.08229 372.771 -7.08229 -54.0322 -187.311 372.771 -187.311 -29.0338 GPRESSURE: 42193500 61.6801 341.51 268.756 36.6112 23.5356 -358.913 567.194 17.0172 -3.32345 PRESSAVG: 42193500 26.9293 19.9968 -17.2196 19.9968 -48.867 51.0792 -17.2196 51.0792 18.8661 GPRESSAVG: 42193500 25.982 20.4738 -18.5822 21.1876 -48.0634 51.1023 -17.4838 51.8134 21.023 TIMING: 42193500 CPU: 10854.9, 0.00844995/step Wall: 10854.9, 0.00844994/step, 18.3235 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42193500 1869.3664 10281.0277 6841.4766 79.0323 -67708.6872 -509.7783 0.0000 0.0000 21901.1230 -27246.4396 309.4958 -49147.5626 -27072.4367 310.1809 0.5428 27.2974 310917.2432 -1.0239 -0.3528 LDB: ============= START OF LOAD BALANCING ============== 10860.5 LDB: ============== END OF LOAD BALANCING =============== 10860.5 LDB: =============== DONE WITH MIGRATION ================ 10860.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10860.8 LDB: Largest compute 952 load 0.039141 is 12.9% of average load 0.302302 LDB: Average compute 0.010239 is 3.4% of average load 0.302302 LDB: TIME 10860.8 LOAD: AVG 0.302302 MAX 0.328851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10860.9 LOAD: AVG 0.302302 MAX 0.328851 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10860.9 LOAD: AVG 0.302302 MAX 0.318833 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10860.9 LDB: =============== DONE WITH MIGRATION ================ 10860.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42194000 -47.8463 -187.091 -150.506 -187.091 -552.471 -271.677 -150.506 -271.677 -75.9396 GPRESSURE: 42194000 56.3097 -104.942 -212.986 -32.5742 -587.966 -185.834 -236.021 -56.4766 -37.2427 PRESSAVG: 42194000 -8.00706 6.48756 -23.2138 6.48756 -16.7211 -14.2103 -23.2138 -14.2103 -28.1972 GPRESSAVG: 42194000 -5.74234 5.28569 -21.0839 7.35187 -18.7729 -13.3896 -24.835 -12.3355 -28.2692 TIMING: 42194000 CPU: 10859.1, 0.00855178/step Wall: 10859.1, 0.00855178/step, 18.5431 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42194000 1833.6229 10430.6730 6806.2650 88.1633 -67818.2464 -528.5300 0.0000 0.0000 21913.0691 -27274.9832 309.6646 -49188.0523 -27106.7653 309.9233 -225.4190 -189.6329 312079.2194 -17.6418 -17.5948 PRESSURE: 42194500 -402.554 -214.268 -8.47357 -214.268 21.6794 393.423 -8.47357 393.423 -267.948 GPRESSURE: 42194500 -365.462 -140.602 323.786 -95.3979 99.6702 224.866 -108.88 144.367 -269.185 PRESSAVG: 42194500 -16.0728 26.9001 -27.8478 26.9001 -82.0672 34.4118 -27.8478 34.4118 1.71722 GPRESSAVG: 42194500 -16.0837 24.9369 -29.441 27.6845 -83.3662 32.3631 -26.3214 36.1283 1.32682 TIMING: 42194500 CPU: 10863.4, 0.0084939/step Wall: 10863.4, 0.0084939/step, 18.4164 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42194500 1859.1813 10352.6155 6866.9718 101.4965 -67826.1282 -576.8128 0.0000 0.0000 21893.1721 -27329.5037 309.3835 -49222.6758 -27158.1466 309.6244 -216.2742 -178.3255 312119.6065 -32.1409 -32.7077 WRITING COORDINATES TO DCD FILE AT STEP 42195000 WRITING COORDINATES TO RESTART FILE AT STEP 42195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42195000 840.466 -116.132 390.7 -116.132 -332.307 -195.295 390.7 -195.295 -440.101 GPRESSURE: 42195000 675.61 -53.0888 271.014 -277.22 -238.517 -196.797 253.79 -101.062 -257.407 PRESSAVG: 42195000 -3.87103 -56.9696 48.9954 -56.9696 -16.21 42.8959 48.9954 42.8959 26.7368 GPRESSAVG: 42195000 -4.11557 -55.7643 47.9485 -55.5904 -15.0927 44.4736 48.3282 42.3856 24.8306 TIMING: 42195000 CPU: 10867.7, 0.00859581/step Wall: 10867.7, 0.00859581/step, 18.6362 hours remaining, 3832.882812 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: 42195000 1826.7865 10394.0573 6811.8708 89.0620 -67626.5075 -737.1634 0.0000 0.0000 21897.5159 -27344.3783 309.4449 -49241.8942 -27175.7284 311.1658 22.6858 59.8954 310819.7445 2.2186 1.8741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42195000 PRESSURE: 42195500 -340.194 -118.761 301.587 -118.761 -59.6562 -161.095 301.587 -161.095 14.6974 GPRESSURE: 42195500 -326.017 -163.13 320.243 -436.167 -110.128 -229.842 169.281 -78.7459 96.445 PRESSAVG: 42195500 -34.3345 -63.4256 -10.4822 -63.4256 -9.12419 27.5015 -10.4822 27.5015 -25.9537 GPRESSAVG: 42195500 -34.6942 -64.3322 -9.20718 -64.6427 -9.08345 26.2089 -9.60007 27.2613 -25.1547 TIMING: 42195500 CPU: 10872, 0.00854724/step Wall: 10872, 0.00854724/step, 18.5297 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42195500 1790.1253 10326.6254 6907.7311 89.2098 -67983.4061 -540.4798 0.0000 0.0000 21859.4716 -27550.7227 308.9072 -49410.1943 -27371.7785 308.8037 -128.3842 -113.2332 311060.5539 -23.1375 -22.9774 LDB: ============= START OF LOAD BALANCING ============== 10874.2 LDB: ============== END OF LOAD BALANCING =============== 10874.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10874.2 LDB: ============= START OF LOAD BALANCING ============== 10874.5 LDB: Largest compute 952 load 0.038201 is 12.9% of average load 0.296303 LDB: Average compute 0.010245 is 3.5% of average load 0.296303 LDB: TIME 10874.5 LOAD: AVG 0.296303 MAX 0.317495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10874.5 LOAD: AVG 0.296303 MAX 0.317495 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10874.5 LOAD: AVG 0.296303 MAX 0.312506 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10874.5 LDB: =============== DONE WITH MIGRATION ================ 10874.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42196000 432.625 -223.563 63.5554 -223.563 -166.608 213.775 63.5554 213.775 136.842 GPRESSURE: 42196000 305.161 -77.1697 -196.466 -257.599 -139.751 322.844 -142.213 292.018 283.961 PRESSAVG: 42196000 -5.46542 -6.40042 6.06473 -6.40042 34.6656 64.2079 6.06473 64.2079 41.1508 GPRESSAVG: 42196000 -4.67941 -7.81391 5.32878 -4.14843 32.3327 64.9097 5.32375 64.4939 42.3413 TIMING: 42196000 CPU: 10876.2, 0.00846074/step Wall: 10876.2, 0.00846074/step, 18.341 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42196000 1849.1332 10444.3789 6877.4354 88.6120 -67723.0775 -706.9199 0.0000 0.0000 21735.5080 -27434.9299 307.1554 -49170.4378 -27267.2774 309.6266 134.2862 149.7900 310064.6735 23.4503 23.3315 PRESSURE: 42196500 -100.53 125.744 203.414 125.744 -1.68899 -145.383 203.414 -145.383 -508.901 GPRESSURE: 42196500 -222.123 -51.5008 141.446 183.135 -33.9815 -305.243 220.731 -72.9198 -323.653 PRESSAVG: 42196500 16.9412 -19.8734 -16.1804 -19.8734 -8.78889 9.19546 -16.1804 9.19546 -5.87633 GPRESSAVG: 42196500 17.1428 -20.0757 -16.9972 -19.4069 -9.33672 7.89327 -13.629 8.26749 -6.93393 TIMING: 42196500 CPU: 10880.4, 0.00850635/step Wall: 10880.4, 0.00850635/step, 18.4387 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42196500 1895.6699 10313.3559 6824.6369 83.9978 -67710.3531 -617.3552 0.0000 0.0000 21863.3543 -27346.6936 308.9621 -49210.0479 -27164.7232 309.4175 -203.7065 -193.2525 312333.2675 0.7587 0.2907 PRESSURE: 42197000 -476.698 328.604 100.158 328.604 -392.78 203.045 100.158 203.045 -114.529 GPRESSURE: 42197000 -446.362 474.329 -24.7244 333.468 -334.693 -138.614 57.9843 91.9644 -139.833 PRESSAVG: 42197000 1.6902 73.5451 -63.6314 73.5451 28.0991 30.7591 -63.6314 30.7591 8.76555 GPRESSAVG: 42197000 4.38634 72.8003 -62.926 72.6199 24.8133 31.6381 -64.0295 33.2471 8.5508 TIMING: 42197000 CPU: 10884.7, 0.00854997/step Wall: 10884.7, 0.00854997/step, 18.5321 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42197000 1872.2561 10373.0990 6866.3203 96.4292 -68003.9190 -537.0112 0.0000 0.0000 21970.3189 -27362.5067 310.4737 -49332.8256 -27187.9565 310.4702 -328.0024 -306.9624 311734.9173 12.8516 12.5835 LDB: ============= START OF LOAD BALANCING ============== 10887.8 LDB: ============== END OF LOAD BALANCING =============== 10887.8 LDB: =============== DONE WITH MIGRATION ================ 10887.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10888.2 LDB: Largest compute 138 load 0.038698 is 13.1% of average load 0.296140 LDB: Average compute 0.010205 is 3.4% of average load 0.296140 LDB: TIME 10888.2 LOAD: AVG 0.29614 MAX 0.32764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10888.2 LOAD: AVG 0.29614 MAX 0.32764 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10888.2 LOAD: AVG 0.29614 MAX 0.312243 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10888.2 LDB: =============== DONE WITH MIGRATION ================ 10888.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42197500 -337.656 -272.826 343.919 -272.826 -980.936 -101.481 343.919 -101.481 -155.242 GPRESSURE: 42197500 -128.022 -82.8842 365.546 -79.727 -1019.28 87.7315 534.013 -281.974 -230.374 PRESSAVG: 42197500 -27.7089 43.9561 -64.5735 43.9561 71.7088 34.327 -64.5735 34.327 -3.017 GPRESSAVG: 42197500 -28.8035 42.4277 -65.4026 43.8283 69.9076 38.0089 -66.8337 32.6045 -2.96329 TIMING: 42197500 CPU: 10889, 0.00860743/step Wall: 10889, 0.00860743/step, 18.6554 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42197500 1910.0569 10372.0593 6873.1958 89.7753 -67372.7050 -947.0166 0.0000 0.0000 21954.9368 -27119.6974 310.2563 -49074.6342 -26948.1571 310.8442 -491.2781 -459.2236 311531.0102 13.6610 12.7136 PRESSURE: 42198000 483.741 -129.769 -177.89 -129.769 -28.422 -90.1078 -177.89 -90.1078 827.781 GPRESSURE: 42198000 588.489 -153.218 -152.14 74.7024 -64.1356 -191.619 -189.22 40.2599 794.822 PRESSAVG: 42198000 12.1597 -23.2836 -28.8173 -23.2836 -17.7851 -7.45734 -28.8173 -7.45734 7.79103 GPRESSAVG: 42198000 11.8472 -23.1275 -27.6916 -21.8921 -16.9798 -10.8009 -28.0739 -6.37499 6.68798 TIMING: 42198000 CPU: 10893.3, 0.00853047/step Wall: 10893.3, 0.00853047/step, 18.4874 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42198000 1900.3414 10303.0123 6797.3093 91.2528 -68129.3888 -268.3429 0.0000 0.0000 21950.5120 -27355.3039 310.1938 -49305.8159 -27185.4540 310.0357 427.7000 439.7250 310946.3639 0.7219 0.5184 PRESSURE: 42198500 -500.39 128.449 835.49 128.449 548.063 -92.9805 835.49 -92.9805 -181.521 GPRESSURE: 42198500 -379.979 0.397276 659.184 275.238 424.639 45.2647 784.319 55.218 -130.932 PRESSAVG: 42198500 48.0941 -3.92076 34.997 -3.92076 3.09458 -29.9944 34.997 -29.9944 -37.2282 GPRESSAVG: 42198500 49.5249 -3.17088 35.3647 -3.08408 3.90801 -29.7016 35.4675 -30.8416 -38.2065 TIMING: 42198500 CPU: 10897.5, 0.00853731/step Wall: 10897.5, 0.00853731/step, 18.5011 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42198500 1857.1187 10295.4795 6797.4085 88.4478 -67742.6691 -709.6380 0.0000 0.0000 21971.4752 -27442.3774 310.4900 -49413.8526 -27271.1342 309.4696 -44.6161 -28.7576 311807.3388 4.6535 5.0755 LDB: ============= START OF LOAD BALANCING ============== 10901.5 LDB: ============== END OF LOAD BALANCING =============== 10901.5 LDB: =============== DONE WITH MIGRATION ================ 10901.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10901.8 LDB: Largest compute 952 load 0.042687 is 14.4% of average load 0.296850 LDB: Average compute 0.010192 is 3.4% of average load 0.296850 LDB: TIME 10901.8 LOAD: AVG 0.29685 MAX 0.320994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10901.8 LOAD: AVG 0.29685 MAX 0.320994 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10901.8 LOAD: AVG 0.29685 MAX 0.313064 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10901.8 LDB: =============== DONE WITH MIGRATION ================ 10901.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42199000 304.281 151.981 266.866 151.981 517.385 -28.3864 266.866 -28.3864 -353.704 GPRESSURE: 42199000 550.595 184.23 151.634 297.607 392.249 -128.673 222.85 292.409 -436.946 PRESSAVG: 42199000 52.3664 -39.5267 -0.69615 -39.5267 -16.6471 -0.139239 -0.696149 -0.139239 27.5412 GPRESSAVG: 42199000 54.0691 -40.3101 -0.145489 -38.7107 -16.9475 -1.63989 -1.28406 0.297843 27.4458 TIMING: 42199000 CPU: 10901.8, 0.00852734/step Wall: 10901.8, 0.00852734/step, 18.4783 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42199000 1844.1202 10328.8400 6827.1422 81.8246 -67631.2109 -571.0140 0.0000 0.0000 22183.0175 -26937.2803 313.4794 -49120.2978 -26745.5389 310.7831 155.9874 168.6326 311728.3899 21.0868 21.5225 PRESSURE: 42199500 -191.226 -151.15 123.218 -151.15 -769.446 50.8055 123.218 50.8055 -1.89973 GPRESSURE: 42199500 -246.98 -333.08 -32.4066 -66.0633 -588.036 70.1574 73.4178 145.36 -53.5475 PRESSAVG: 42199500 41.9893 17.384 9.42185 17.384 -57.9015 53.354 9.42185 53.354 30.5759 GPRESSAVG: 42199500 42.6886 16.9461 11.5754 16.8674 -57.3695 53.6739 9.45472 50.4601 30.2976 TIMING: 42199500 CPU: 10906.1, 0.00849866/step Wall: 10906.1, 0.00849866/step, 18.4149 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42199500 1871.4885 10324.6285 6756.2063 94.6913 -67626.8046 -673.9502 0.0000 0.0000 21924.9135 -27328.8267 309.8320 -49253.7402 -27166.9386 310.3058 -320.8572 -296.1877 311195.6951 4.8879 5.2056 PRESSURE: 42200000 -24.4766 -186.942 -152.776 -186.942 -62.8588 -87.1632 -152.776 -87.1632 -147.987 GPRESSURE: 42200000 -94.561 -98.7506 -190.978 -189.543 169.783 -89.0684 -27.0403 -42.7647 -280.751 PRESSAVG: 42200000 -19.5917 24.4854 22.2661 24.4854 -22.5976 6.59888 22.2661 6.59889 -50.982 GPRESSAVG: 42200000 -20.9361 23.3511 21.5596 24.2858 -21.2136 6.37147 22.2145 7.46606 -49.8463 TIMING: 42200000 CPU: 10910.3, 0.00853598/step Wall: 10910.3, 0.00853598/step, 18.4946 hours remaining, 3832.882812 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: 42200000 1884.2001 10278.3856 6849.1458 91.0808 -67648.4890 -615.3826 0.0000 0.0000 21878.9353 -27282.1240 309.1823 -49161.0593 -27106.5143 309.8482 -78.4407 -68.5097 311538.8402 -31.0571 -30.6653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42200000 WRITING COORDINATES TO DCD FILE AT STEP 42200000 WRITING COORDINATES TO RESTART FILE AT STEP 42200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10915.1 LDB: ============== END OF LOAD BALANCING =============== 10915.1 LDB: =============== DONE WITH MIGRATION ================ 10915.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10915.5 LDB: Largest compute 143 load 0.039315 is 13.3% of average load 0.295445 LDB: Average compute 0.010184 is 3.4% of average load 0.295445 LDB: TIME 10915.5 LOAD: AVG 0.295445 MAX 0.318174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10915.5 LOAD: AVG 0.295445 MAX 0.318174 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10915.5 LOAD: AVG 0.295445 MAX 0.311309 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10915.5 LDB: =============== DONE WITH MIGRATION ================ 10915.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42200500 -381.368 409.254 0.717719 409.254 354.67 60.1783 0.717719 60.1783 62.1889 GPRESSURE: 42200500 -175.126 441.35 28.7742 291.812 320.928 156.616 195.454 -58.8085 43.7477 PRESSAVG: 42200500 23.5697 1.14279 42.1037 1.14279 4.89294 -37.3777 42.1037 -37.3777 -6.68762 GPRESSAVG: 42200500 22.6762 2.88651 42.7388 0.404963 4.83421 -37.0479 44.1944 -38.1844 -7.63543 TIMING: 42200500 CPU: 10914.6, 0.00858048/step Wall: 10914.6, 0.00858048/step, 18.5898 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42200500 1842.5948 10334.8723 6869.5408 88.1086 -67707.1342 -723.3243 0.0000 0.0000 21922.9531 -27372.3888 309.8043 -49295.3419 -27206.3590 309.6720 11.8300 63.1833 311309.3176 7.2583 6.6250 PRESSURE: 42201000 -83.3368 -63.0888 235.029 -63.0888 517.306 -28.8081 235.029 -28.8081 239.023 GPRESSURE: 42201000 -8.34322 -63.4021 42.7421 146.606 489.629 -15.7586 218.871 69.7739 266.898 PRESSAVG: 42201000 -54.1973 20.2717 -15.3353 20.2717 8.04197 51.9454 -15.3353 51.9454 15.3127 GPRESSAVG: 42201000 -52.8744 20.5243 -15.8607 20.6015 8.58073 52.0181 -15.8859 53.5892 16.1338 TIMING: 42201000 CPU: 10918.9, 0.00854539/step Wall: 10918.9, 0.00854539/step, 18.5126 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42201000 1833.2538 10325.2342 6876.8692 85.9106 -67766.2928 -384.8700 0.0000 0.0000 22037.4604 -26992.4346 311.4225 -49029.8950 -26821.2337 311.0355 224.3307 249.3946 312158.8285 -10.2809 -9.3866 PRESSURE: 42201500 24.951 -61.892 -248.139 -61.892 84.2929 -201.906 -248.139 -201.906 94.954 GPRESSURE: 42201500 80.0182 -313.911 -281.137 -13.9847 139.553 -30.2295 -335.836 -221.749 41.8828 PRESSAVG: 42201500 -53.6539 -8.62841 -1.4044 -8.62841 45.9018 -14.841 -1.4044 -14.841 -29.1788 GPRESSAVG: 42201500 -54.1067 -8.1183 -1.89209 -8.67633 47.1795 -15.8857 -3.36402 -14.0475 -30.577 TIMING: 42201500 CPU: 10923.2, 0.00851852/step Wall: 10923.2, 0.00851852/step, 18.4533 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42201500 1875.7631 10327.1666 6835.2792 85.5592 -67689.8481 -636.4740 0.0000 0.0000 22126.9921 -27075.5618 312.6877 -49202.5540 -26895.4164 310.3711 68.0659 87.1513 312595.6957 -12.3103 -12.5014 LDB: ============= START OF LOAD BALANCING ============== 10928.8 LDB: ============== END OF LOAD BALANCING =============== 10928.8 LDB: =============== DONE WITH MIGRATION ================ 10928.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10929.1 LDB: Largest compute 127 load 0.040513 is 13.7% of average load 0.295661 LDB: Average compute 0.010182 is 3.4% of average load 0.295661 LDB: TIME 10929.1 LOAD: AVG 0.295661 MAX 0.322869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10929.1 LOAD: AVG 0.295661 MAX 0.322869 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10929.1 LOAD: AVG 0.295661 MAX 0.311864 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10929.1 LDB: =============== DONE WITH MIGRATION ================ 10929.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42202000 969.202 25.383 360.806 25.383 158.552 -405.208 360.806 -405.208 263.086 GPRESSURE: 42202000 770.06 -27.0153 296.403 67.0982 198.794 -402.077 95.8858 -317.859 469.423 PRESSAVG: 42202000 -8.78972 -17.7748 88.6495 -17.7748 -5.99907 -3.10009 88.6495 -3.10009 -17.5427 GPRESSAVG: 42202000 -8.65941 -15.9269 87.3583 -17.1354 -8.21637 -3.36163 88.9384 -2.6758 -16.2586 TIMING: 42202000 CPU: 10927.4, 0.00848858/step Wall: 10927.4, 0.00848858/step, 18.3872 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42202000 1848.6287 10424.7939 6922.9449 87.6039 -67716.3077 -459.5024 0.0000 0.0000 22047.1418 -26844.6969 311.5593 -48891.8387 -26672.3458 312.3056 463.6133 479.4257 311804.7903 -10.7772 -11.0448 PRESSURE: 42202500 -436 -37.3365 48.6329 -37.3365 -100.916 23.1694 48.6329 23.1694 -152.096 GPRESSURE: 42202500 -342.227 14.8097 245.874 86.8008 -346.282 49.4976 44.7763 52.5798 46.26 PRESSAVG: 42202500 -13.2924 9.9048 23.0005 9.9048 -26.5445 48.2834 23.0005 48.2834 9.52946 GPRESSAVG: 42202500 -11.9399 10.5354 23.0516 7.54536 -27.6509 49.1056 21.7127 49.6021 11.5728 TIMING: 42202500 CPU: 10931.6, 0.00849785/step Wall: 10931.6, 0.00849786/step, 18.4061 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42202500 1916.5219 10341.4942 6851.1951 76.8294 -67391.4169 -643.1892 0.0000 0.0000 21811.7772 -27036.7882 308.2332 -48848.5654 -26874.9218 310.6276 -229.6706 -214.0830 312181.6867 -10.1025 -9.3393 PRESSURE: 42203000 -571.308 -219.784 -0.851728 -219.784 -422.554 262.428 -0.851728 262.428 354.614 GPRESSURE: 42203000 -552.184 -39.4679 62.8114 -222.273 -339.848 267.904 105.517 181.028 356.138 PRESSAVG: 42203000 21.7808 -3.07644 57.5585 -3.07644 -45.8806 47.1976 57.5585 47.1976 20.3558 GPRESSAVG: 42203000 19.0251 -2.23008 59.5589 -0.877249 -44.6114 48.8106 58.526 45.8259 19.7963 TIMING: 42203000 CPU: 10935.9, 0.00847575/step Wall: 10935.9, 0.00847575/step, 18.3571 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42203000 1863.7677 10204.8331 6837.2003 82.9731 -67377.2353 -727.1769 0.0000 0.0000 22115.9802 -26999.6578 312.5321 -49115.6380 -26822.7045 310.3442 -213.0826 -178.6316 313036.7602 -1.2480 -1.9300 PRESSURE: 42203500 127.852 22.6795 30.8008 22.6795 -379.222 -9.65037 30.8008 -9.65037 649.336 GPRESSURE: 42203500 77.5623 -73.1439 229.898 -31.6853 -333.462 -0.666376 77.1879 236.544 729.429 PRESSAVG: 42203500 6.16931 -6.05905 -9.36745 -6.05905 3.00528 23.4736 -9.36745 23.4736 -22.0238 GPRESSAVG: 42203500 5.86639 -5.25746 -9.62668 -6.87481 -0.287341 21.1623 -9.79162 25.9284 -21.2461 TIMING: 42203500 CPU: 10940.1, 0.00849416/step Wall: 10940.1, 0.00849416/step, 18.3958 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42203500 1864.9324 10398.0714 6808.6620 68.4417 -67366.2187 -735.5384 0.0000 0.0000 21963.8164 -26997.8331 310.3818 -48961.6495 -26828.0248 310.3057 132.6556 157.8432 312622.5627 -4.2831 -5.2223 LDB: ============= START OF LOAD BALANCING ============== 10942.4 LDB: ============== END OF LOAD BALANCING =============== 10942.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10942.4 LDB: ============= START OF LOAD BALANCING ============== 10942.7 LDB: Largest compute 952 load 0.043309 is 14.6% of average load 0.295837 LDB: Average compute 0.010177 is 3.4% of average load 0.295837 LDB: TIME 10942.7 LOAD: AVG 0.295837 MAX 0.318131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10942.7 LOAD: AVG 0.295837 MAX 0.318131 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10942.7 LOAD: AVG 0.295837 MAX 0.311757 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10942.7 LDB: =============== DONE WITH MIGRATION ================ 10942.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42204000 544.499 74.5377 245.068 74.5377 2.62096 133.464 245.068 133.464 -382.418 GPRESSURE: 42204000 413.332 57.4108 200.654 54.8172 95.4826 79.2058 362.451 148.81 -321.39 PRESSAVG: 42204000 7.74972 55.2761 21.7058 55.2761 -34.2116 38.1448 21.7058 38.1448 10.4179 GPRESSAVG: 42204000 7.8983 55.7438 22.0186 52.2949 -31.8487 37.0186 21.1748 40.3249 10.7832 TIMING: 42204000 CPU: 10944.4, 0.00854425/step Wall: 10944.4, 0.00854425/step, 18.5031 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42204000 1798.0265 10300.4539 6845.7563 97.1330 -67670.7343 -563.9268 0.0000 0.0000 21875.9250 -27317.3664 309.1397 -49193.2914 -27138.4716 309.9834 54.9007 62.4748 310702.7011 -5.3480 -4.3890 PRESSURE: 42204500 -417.774 -45.5899 309.141 -45.5899 -233.495 -90.4715 309.141 -90.4715 -67.0471 GPRESSURE: 42204500 -344.123 -0.563609 327.06 -97.1042 -315.55 -162.99 203.718 -16.7536 -5.55341 PRESSAVG: 42204500 10.3479 -6.94534 13.5041 -6.94534 -12.1272 33.6178 13.5041 33.6178 -1.63335 GPRESSAVG: 42204500 9.23894 -10.3798 12.9904 -5.88985 -12.0052 34.9664 14.4961 32.7639 -1.97707 TIMING: 42204500 CPU: 10948.7, 0.00852498/step Wall: 10948.7, 0.00852498/step, 18.4601 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42204500 1900.2786 10189.8955 6836.7939 85.0197 -67325.1287 -787.8012 0.0000 0.0000 21780.6196 -27320.3225 307.7929 -49100.9421 -27148.2078 309.9559 -239.4387 -221.7421 311359.1907 -1.1375 -1.5811 WRITING COORDINATES TO DCD FILE AT STEP 42205000 WRITING COORDINATES TO RESTART FILE AT STEP 42205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42205000 -707.801 278.78 175.248 278.78 -338.348 -86.5321 175.248 -86.5321 -195.78 GPRESSURE: 42205000 -695.376 117.687 275.103 253.39 -167.069 -10.8303 166.678 -105.676 -210.274 PRESSAVG: 42205000 14.8646 23.0713 -0.732104 23.0713 -18.0625 76.5683 -0.732104 76.5683 -0.550089 GPRESSAVG: 42205000 14.7406 24.0478 -0.307998 23.5391 -17.261 75.1704 -0.751348 76.9474 0.182369 TIMING: 42205000 CPU: 10952.9, 0.00846298/step Wall: 10952.9, 0.00846298/step, 18.3247 hours remaining, 3832.882812 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: 42205000 1914.6589 10439.4476 6772.3674 79.1951 -67896.2504 -473.5228 0.0000 0.0000 21919.7855 -27244.3187 309.7596 -49164.1042 -27079.8957 309.3841 -413.9767 -357.5729 311491.0031 -1.2493 -0.7793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42205000 LDB: ============= START OF LOAD BALANCING ============== 10956 LDB: ============== END OF LOAD BALANCING =============== 10956 LDB: =============== DONE WITH MIGRATION ================ 10956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10956.3 LDB: Largest compute 952 load 0.041042 is 13.8% of average load 0.296482 LDB: Average compute 0.010185 is 3.4% of average load 0.296482 LDB: TIME 10956.3 LOAD: AVG 0.296482 MAX 0.318539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10956.3 LOAD: AVG 0.296482 MAX 0.318539 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10956.3 LOAD: AVG 0.296482 MAX 0.312199 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10956.3 LDB: =============== DONE WITH MIGRATION ================ 10956.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42205500 -477.459 -52.9944 -172.041 -52.9944 -904.946 112.706 -172.041 112.706 -66.988 GPRESSURE: 42205500 -617.428 -95.4541 -237.33 -14.7712 -703.659 98.3424 -324.683 125.068 -96.1447 PRESSAVG: 42205500 34.2283 40.3025 29.6457 40.3025 15.2184 44.1091 29.6457 44.1091 38.9464 GPRESSAVG: 42205500 35.6165 41.2287 29.5723 40.4925 14.745 44.2894 29.8412 44.0671 39.2634 TIMING: 42205500 CPU: 10957.2, 0.00851454/step Wall: 10957.2, 0.00851454/step, 18.4352 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42205500 1888.1606 10416.4850 6819.6967 85.4172 -67601.7714 -684.9387 0.0000 0.0000 21892.1553 -27184.7953 309.3691 -49076.9506 -27019.7319 310.1875 -483.1307 -472.4104 312372.7411 29.4644 29.8750 PRESSURE: 42206000 -10.4459 264.887 14.9735 264.887 -76.2154 -524.24 14.9735 -524.24 -744.022 GPRESSURE: 42206000 -59.5867 304.234 -102.21 342.384 -100.298 -352.777 30.2042 -549.835 -630.256 PRESSAVG: 42206000 39.1076 71.6388 -0.69051 71.6388 28.0385 51.6665 -0.69051 51.6665 -2.26959 GPRESSAVG: 42206000 38.3118 71.0121 -0.413739 70.4074 28.3499 52.7259 -0.538955 50.5055 -3.75706 TIMING: 42206000 CPU: 10961.4, 0.00845131/step Wall: 10961.4, 0.00845131/step, 18.2971 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42206000 1889.6616 10393.5225 6841.1271 89.8855 -67563.9672 -773.0522 0.0000 0.0000 22019.5427 -27103.2800 311.1693 -49122.8228 -26925.4228 309.7109 -276.8943 -263.3801 311464.5483 21.6255 20.9682 PRESSURE: 42206500 -236.478 250.193 554.436 250.193 -52.2032 182.891 554.436 182.891 147.338 GPRESSURE: 42206500 -296.298 156.326 349.202 105.846 76.0256 171.802 366.608 287.95 244.167 PRESSAVG: 42206500 33.6208 95.6758 44.5073 95.6758 34.3776 -34.7191 44.5073 -34.7191 11.4764 GPRESSAVG: 42206500 34.6111 95.2602 44.5323 95.2999 37.7423 -36.5116 44.751 -33.0827 11.1815 TIMING: 42206500 CPU: 10965.6, 0.00851783/step Wall: 10965.6, 0.00851782/step, 18.4399 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42206500 1905.4965 10354.1435 6811.8294 89.8193 -67802.2696 -481.9240 0.0000 0.0000 22038.0262 -27084.8787 311.4305 -49122.9049 -26913.1076 311.1844 -47.1144 7.9648 310860.4197 26.4916 27.8450 LDB: ============= START OF LOAD BALANCING ============== 10969.6 LDB: ============== END OF LOAD BALANCING =============== 10969.6 LDB: =============== DONE WITH MIGRATION ================ 10969.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10969.9 LDB: Largest compute 952 load 0.039712 is 13.1% of average load 0.302991 LDB: Average compute 0.010222 is 3.4% of average load 0.302991 LDB: TIME 10969.9 LOAD: AVG 0.302991 MAX 0.33336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10969.9 LOAD: AVG 0.302991 MAX 0.33336 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10969.9 LOAD: AVG 0.302991 MAX 0.319586 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10969.9 LDB: =============== DONE WITH MIGRATION ================ 10969.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42207000 -76.6972 -153.46 -336.503 -153.46 352.237 78.9812 -336.503 78.9812 163.526 GPRESSURE: 42207000 185.253 45.2601 -508.554 -201.817 372.525 145.396 -112.228 -333.443 -18.0127 PRESSAVG: 42207000 53.7301 57.2443 -15.6038 57.2443 -101.504 11.8102 -15.6038 11.8102 -8.29653 GPRESSAVG: 42207000 54.5755 58.8859 -15.6499 56.1398 -102.737 12.9634 -16.4675 11.5042 -8.44751 TIMING: 42207000 CPU: 10969.9, 0.00855177/step Wall: 10969.9, 0.00855177/step, 18.5122 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42207000 1851.0395 10385.4364 6808.8792 88.0337 -67513.4765 -756.7454 0.0000 0.0000 21978.9085 -27157.9247 310.5951 -49136.8332 -26983.5076 310.5123 146.3555 179.9217 311660.6307 -18.6901 -18.8696 PRESSURE: 42207500 -165.675 -64.5234 180.362 -64.5234 696.381 -253.068 180.362 -253.068 429.438 GPRESSURE: 42207500 101.08 -42.9197 18.0504 -6.57336 511.201 -301.793 225.89 -183.327 389.208 PRESSAVG: 42207500 49.9693 48.1274 -48.1045 48.1274 -35.1099 -0.0116672 -48.1045 -0.0116671 5.56608 GPRESSAVG: 42207500 49.2039 47.8764 -48.6685 48.0923 -34.6888 -1.28459 -48.1907 0.456914 4.47309 TIMING: 42207500 CPU: 10974.2, 0.00856156/step Wall: 10974.2, 0.00856156/step, 18.5322 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42207500 1853.4203 10322.2122 6820.2197 86.3308 -67849.0120 -390.9480 0.0000 0.0000 22175.8731 -26981.9041 313.3785 -49157.7771 -26809.2623 311.8211 320.0477 333.8298 311612.0891 6.8085 6.3294 PRESSURE: 42208000 -299.903 -247.634 122.177 -247.634 -198.094 -248.337 122.177 -248.337 -283.96 GPRESSURE: 42208000 -161.943 -80.9076 172.083 -102.656 -194.737 -254.183 248.691 -230.277 -318.096 PRESSAVG: 42208000 31.3865 66.3624 -13.9537 66.3624 -2.53263 -3.76119 -13.9537 -3.76119 -7.87982 GPRESSAVG: 42208000 32.1933 66.3617 -13.8823 66.2738 -4.93838 -1.69605 -10.7854 -4.35426 -6.01051 TIMING: 42208000 CPU: 10978.4, 0.00850202/step Wall: 10978.4, 0.00850202/step, 18.4022 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42208000 1886.6508 10414.4700 6820.2700 88.9490 -67463.5081 -756.3498 0.0000 0.0000 22142.0714 -26867.4468 312.9008 -49009.5182 -26703.7941 311.2623 -260.6523 -224.9254 313204.5077 6.9913 7.0815 LDB: ============= START OF LOAD BALANCING ============== 10983.3 LDB: ============== END OF LOAD BALANCING =============== 10983.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10983.3 LDB: ============= START OF LOAD BALANCING ============== 10983.6 LDB: Largest compute 2936 load 0.040504 is 13.7% of average load 0.295778 LDB: Average compute 0.010180 is 3.4% of average load 0.295778 LDB: TIME 10983.6 LOAD: AVG 0.295778 MAX 0.330282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10983.6 LOAD: AVG 0.295778 MAX 0.330282 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10983.6 LOAD: AVG 0.295778 MAX 0.311881 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10983.6 LDB: =============== DONE WITH MIGRATION ================ 10983.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42208500 195.879 474.501 147.896 474.501 -191.628 113.913 147.896 113.913 -233.584 GPRESSURE: 42208500 119.513 254.624 101.601 300.161 -152.083 92.4409 446.265 181.103 -160.016 PRESSAVG: 42208500 34.3939 31.8036 -7.45125 31.8036 -42.0455 13.8455 -7.45125 13.8455 1.10689 GPRESSAVG: 42208500 35.5165 32.5303 -8.07115 30.3321 -43.5332 11.6885 -8.82836 15.9463 0.594162 TIMING: 42208500 CPU: 10982.8, 0.0086182/step Wall: 10982.8, 0.0086182/step, 18.6524 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42208500 1842.7065 10374.2818 6803.6571 79.4731 -67568.7819 -619.9772 0.0000 0.0000 21964.4789 -27124.1617 310.3911 -49088.6405 -26964.7219 310.5704 -76.4439 -64.1954 311281.1273 -2.1816 -2.4742 PRESSURE: 42209000 562.833 162.347 -192.197 162.347 734.393 -173.653 -192.197 -173.653 204.334 GPRESSURE: 42209000 567.285 205.025 -160.527 114.902 680.258 -160.031 83.8497 -17.282 261.553 PRESSAVG: 42209000 -16.458 55.5454 38.877 55.5454 57.2244 76.0827 38.877 76.0827 -7.74617 GPRESSAVG: 42209000 -19.5114 56.9645 39.0165 57.4813 57.7394 76.3244 37.725 74.4145 -7.04477 TIMING: 42209000 CPU: 10987, 0.00852011/step Wall: 10987, 0.00852011/step, 18.4389 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42209000 1849.0258 10321.4911 6841.5342 74.0469 -67729.9706 -517.2976 0.0000 0.0000 21952.6338 -27208.5363 310.2238 -49161.1702 -27037.2812 310.3911 500.5200 503.0319 309319.5847 11.0067 10.3944 PRESSURE: 42209500 31.6808 70.6537 -51.5932 70.6537 160.336 -81.205 -51.5932 -81.205 -62.5317 GPRESSURE: 42209500 -117.084 -26.6646 -109.703 318.658 207.153 -124.436 -10.8512 -174.397 25.0381 PRESSAVG: 42209500 25.9468 -28.9005 18.0084 -28.9005 -32.4601 43.4495 18.0084 43.4495 31.3379 GPRESSAVG: 42209500 27.1742 -29.2666 20.2536 -27.2607 -34.2772 41.6538 15.5633 44.4041 31.5775 TIMING: 42209500 CPU: 10991.3, 0.00859949/step Wall: 10991.3, 0.00859949/step, 18.6095 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42209500 1863.0444 10429.0474 6831.0049 85.8731 -67519.7676 -688.0722 0.0000 0.0000 21967.1546 -27031.7154 310.4290 -48998.8700 -26858.0325 311.6290 43.1616 38.3690 311316.1290 8.2749 8.1582 LDB: ============= START OF LOAD BALANCING ============== 10997 LDB: ============== END OF LOAD BALANCING =============== 10997 LDB: =============== DONE WITH MIGRATION ================ 10997 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10997.3 LDB: Largest compute 952 load 0.039595 is 13.1% of average load 0.301708 LDB: Average compute 0.010229 is 3.4% of average load 0.301708 LDB: TIME 10997.3 LOAD: AVG 0.301708 MAX 0.328618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 10997.3 LOAD: AVG 0.301708 MAX 0.328618 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 10997.3 LOAD: AVG 0.301708 MAX 0.317866 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 10997.3 LDB: =============== DONE WITH MIGRATION ================ 10997.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42210000 WRITING COORDINATES TO RESTART FILE AT STEP 42210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42210000 -122.91 -148.384 -88.0063 -148.384 -355.106 244.971 -88.0063 244.971 696.825 GPRESSURE: 42210000 48.9131 -73.3165 -195.711 -185.294 -321.368 218.746 56.339 356.806 481.729 PRESSAVG: 42210000 -63.0338 3.45368 18.1611 3.45368 37.3335 23.9913 18.1611 23.9913 -11.9528 GPRESSAVG: 42210000 -61.5563 3.7786 16.2131 3.16213 37.481 23.6262 16.9676 22.7698 -12.5939 TIMING: 42210000 CPU: 10995.6, 0.00860909/step Wall: 10995.6, 0.00860909/step, 18.6291 hours remaining, 3832.882812 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: 42210000 1851.3302 10408.8554 6857.7334 78.4600 -67499.1540 -593.4355 0.0000 0.0000 21929.3178 -26966.8926 309.8943 -48896.2104 -26796.4362 310.9517 72.9363 69.7581 311541.7882 -12.5510 -12.2230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42210000 PRESSURE: 42210500 622.266 140.939 220.981 140.939 -266.63 -148.857 220.981 -148.857 511.545 GPRESSURE: 42210500 543.914 71.287 363.355 -30.4962 -127.368 -125.01 67.0782 -3.94853 448.945 PRESSAVG: 42210500 -12.0127 56.6485 10.0854 56.6485 19.6042 64.8698 10.0854 64.8698 -52.7455 GPRESSAVG: 42210500 -13.2111 55.2081 8.5814 56.9052 18.8788 66.8668 8.62231 64.563 -51.9812 TIMING: 42210500 CPU: 10999.9, 0.00853861/step Wall: 10999.9, 0.00853861/step, 18.4754 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42210500 1859.2353 10491.6148 6911.3640 88.5366 -67562.3813 -568.5714 0.0000 0.0000 21847.9899 -26932.2121 308.7450 -48780.2020 -26772.1371 311.3488 289.0605 288.4971 311839.9038 -15.0514 -15.4378 PRESSURE: 42211000 -66.2745 115.062 -246.724 115.062 -734.643 -38.4473 -246.724 -38.4473 -211.56 GPRESSURE: 42211000 45.9176 100.12 -401.477 104.133 -591.782 -194.257 -129.184 -3.25441 -350.144 PRESSAVG: 42211000 -38.0513 -79.1869 -18.3651 -79.1869 82.7741 39.257 -18.3651 39.257 4.31056 GPRESSAVG: 42211000 -39.4263 -79.181 -16.9057 -82.3805 83.3658 39.4606 -17.9316 38.9329 4.59515 TIMING: 42211000 CPU: 11004.1, 0.00843187/step Wall: 11004.1, 0.00843187/step, 18.2433 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42211000 1935.6627 10344.8608 6836.8296 85.3479 -67432.5410 -807.3791 0.0000 0.0000 22061.0558 -26976.1633 311.7559 -49037.2191 -26800.5061 311.9805 -337.4925 -298.6697 311596.4221 16.3445 16.1782 PRESSURE: 42211500 182.997 -206.174 -57.4522 -206.174 -3.42824 113.234 -57.4522 113.234 -28.8381 GPRESSURE: 42211500 153.861 -264.22 -7.00932 -173.62 116.062 166.591 -150.221 105.728 -96.2727 PRESSAVG: 42211500 -66.7838 -34.7224 -21.1407 -34.7224 60.0602 41.1511 -21.1407 41.1511 -9.06937 GPRESSAVG: 42211500 -65.0999 -34.194 -23.1167 -32.2253 60.5103 40.2521 -21.2157 40.1086 -9.00338 TIMING: 42211500 CPU: 11008.4, 0.00850017/step Wall: 11008.4, 0.00850017/step, 18.3899 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42211500 1902.7327 10424.7303 6915.9164 88.6681 -67676.1798 -708.7134 0.0000 0.0000 22079.7655 -26973.0802 312.0203 -49052.8457 -26806.1215 311.2924 50.2436 57.8835 310264.7427 -5.2643 -4.5310 LDB: ============= START OF LOAD BALANCING ============== 11010.6 LDB: ============== END OF LOAD BALANCING =============== 11010.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11010.6 LDB: ============= START OF LOAD BALANCING ============== 11010.9 LDB: Largest compute 952 load 0.038655 is 13.0% of average load 0.296558 LDB: Average compute 0.010242 is 3.5% of average load 0.296558 LDB: TIME 11010.9 LOAD: AVG 0.296558 MAX 0.327285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11010.9 LOAD: AVG 0.296558 MAX 0.327285 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11010.9 LOAD: AVG 0.296558 MAX 0.312399 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11010.9 LDB: =============== DONE WITH MIGRATION ================ 11010.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42212000 -377.347 355.09 86.5052 355.09 -138.145 -31.1359 86.5052 -31.1359 -150.068 GPRESSURE: 42212000 -207.108 319.454 61.1309 395.288 -267.174 -182.223 111.783 -28.6894 -118.684 PRESSAVG: 42212000 -63.2666 -37.066 -29.7901 -37.066 63.8995 -10.9182 -29.7901 -10.9182 -7.33324 GPRESSAVG: 42212000 -63.8382 -38.7456 -30.3136 -35.8595 63.1218 -10.0567 -29.4146 -11.5658 -8.48056 TIMING: 42212000 CPU: 11012.6, 0.00857767/step Wall: 11012.6, 0.00857768/step, 18.5564 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42212000 1919.4000 10425.7879 6824.1401 91.6096 -67574.9383 -798.5732 0.0000 0.0000 21914.0635 -27198.5104 309.6787 -49112.5739 -27028.9919 310.7049 -221.8535 -197.6553 310714.5794 -2.2334 -3.0657 PRESSURE: 42212500 177.334 251.005 133.208 251.005 159.033 506.652 133.208 506.652 342.716 GPRESSURE: 42212500 208.995 179.503 152.821 212.656 166.559 392.938 195.167 430.853 341.219 PRESSAVG: 42212500 21.8392 -13.4312 29.4562 -13.4312 -52.4482 37.2406 29.4562 37.2406 -9.22981 GPRESSAVG: 42212500 20.4181 -11.1415 29.4638 -14.6583 -50.654 37.1764 29.4135 36.759 -8.38663 TIMING: 42212500 CPU: 11017, 0.00866373/step Wall: 11017, 0.00866373/step, 18.7413 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42212500 1853.6671 10307.4248 6906.0260 80.3955 -67905.5942 -499.3103 0.0000 0.0000 21793.9268 -27463.4643 307.9810 -49257.3911 -27287.5526 309.9696 226.3609 238.9242 310443.4263 -13.2796 -12.8742 PRESSURE: 42213000 -191.547 207.064 -202.04 207.064 235.328 220.279 -202.04 220.279 -581.872 GPRESSURE: 42213000 -138.847 160.203 -145.915 96.2129 147.09 203.303 50.4641 227.182 -507.967 PRESSAVG: 42213000 27.725 -19.1068 46.7612 -19.1068 -8.44669 2.02666 46.7612 2.02666 32.3525 GPRESSAVG: 42213000 28.4862 -17.24 46.1931 -19.4451 -9.54315 2.56517 47.3803 2.28484 31.2053 TIMING: 42213000 CPU: 11021.3, 0.00864632/step Wall: 11021.3, 0.00864632/step, 18.7025 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42213000 1877.0224 10406.6241 6804.6050 86.5958 -67822.7850 -576.0271 0.0000 0.0000 21978.9432 -27245.0215 310.5955 -49223.9648 -27071.0033 310.3691 -179.3637 -166.5747 310869.5177 17.2103 16.7161 LDB: ============= START OF LOAD BALANCING ============== 11024.4 LDB: ============== END OF LOAD BALANCING =============== 11024.4 LDB: =============== DONE WITH MIGRATION ================ 11024.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11024.8 LDB: Largest compute 127 load 0.041925 is 14.2% of average load 0.295630 LDB: Average compute 0.010208 is 3.5% of average load 0.295630 LDB: TIME 11024.8 LOAD: AVG 0.29563 MAX 0.323468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11024.8 LOAD: AVG 0.29563 MAX 0.323468 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11024.8 LOAD: AVG 0.29563 MAX 0.311759 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11024.8 LDB: =============== DONE WITH MIGRATION ================ 11024.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42213500 160.581 164.814 -98.3035 164.814 -199.268 393.074 -98.3035 393.074 452.395 GPRESSURE: 42213500 109.901 207.336 -172.303 -26.3793 -15.2581 511.987 -350.861 151.636 282.64 PRESSAVG: 42213500 10.0866 16.4472 31.4586 16.4472 -18.5286 -48.0896 31.4586 -48.0896 21.6861 GPRESSAVG: 42213500 8.40759 14.5079 31.6483 16.6977 -16.1831 -49.1819 31.8043 -48.4366 19.2252 TIMING: 42213500 CPU: 11025.6, 0.0086247/step Wall: 11025.6, 0.0086247/step, 18.6545 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42213500 1827.1860 10424.2689 6888.1150 80.3781 -67866.1651 -556.9213 0.0000 0.0000 22087.5798 -27115.5585 312.1307 -49203.1384 -26937.3499 310.7500 137.9024 125.7610 310159.3889 4.4147 3.8166 PRESSURE: 42214000 -257.924 43.8296 40.9783 43.8296 289.503 -53.8908 40.9783 -53.8908 152.628 GPRESSURE: 42214000 -67.255 118.173 191.482 112.094 246.166 35.0837 242.937 -100.206 49.2866 PRESSAVG: 42214000 4.66286 -64.9535 11.7042 -64.9535 27.3076 -12.5494 11.7042 -12.5494 -0.783468 GPRESSAVG: 42214000 3.04322 -62.9168 12.1706 -64.5889 27.7103 -13.0744 11.963 -13.0271 -2.14209 TIMING: 42214000 CPU: 11029.9, 0.00853009/step Wall: 11029.9, 0.00853009/step, 18.4487 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42214000 1892.6406 10332.4240 6888.7872 89.3831 -67947.5315 -637.7689 0.0000 0.0000 22044.5391 -27337.5265 311.5225 -49382.0656 -27152.5882 310.4900 61.4023 76.0657 310721.7996 10.3956 9.5371 PRESSURE: 42214500 823.34 -20.5329 86.2778 -20.5329 499.476 -444.933 86.2778 -444.933 147.693 GPRESSURE: 42214500 900.133 -144.645 -195.632 -26.9464 402.435 -413.905 -110.911 -564.213 149.999 PRESSAVG: 42214500 47.7623 -2.99636 -1.88404 -2.99636 -2.81734 36.3764 -1.88404 36.3764 20.4667 GPRESSAVG: 42214500 51.1439 -1.12098 -5.047 -0.76418 -1.62166 35.8536 0.908747 35.0904 19.5852 TIMING: 42214500 CPU: 11034.2, 0.00861361/step Wall: 11034.2, 0.0086136/step, 18.6281 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42214500 1871.5398 10386.1406 6852.6267 73.8860 -68211.6324 -348.0761 0.0000 0.0000 22049.0441 -27326.4713 311.5862 -49375.5155 -27149.6803 309.2280 490.1695 484.1887 309735.7713 21.8039 23.0358 LDB: ============= START OF LOAD BALANCING ============== 11038.2 LDB: ============== END OF LOAD BALANCING =============== 11038.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11038.2 LDB: ============= START OF LOAD BALANCING ============== 11038.5 LDB: Largest compute 754 load 0.041285 is 13.9% of average load 0.297896 LDB: Average compute 0.010251 is 3.4% of average load 0.297896 LDB: TIME 11038.5 LOAD: AVG 0.297896 MAX 0.321404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11038.5 LOAD: AVG 0.297896 MAX 0.321404 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11038.5 LOAD: AVG 0.297896 MAX 0.314172 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11038.5 LDB: =============== DONE WITH MIGRATION ================ 11038.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42215000 -283.651 -134.925 -254.773 -134.925 -273.982 48.4551 -254.773 48.4551 269.616 GPRESSURE: 42215000 -180.052 -44.8629 -431.465 -151.877 -232.829 186.269 -213.834 24.4201 207.111 PRESSAVG: 42215000 32.3696 -5.78433 -61.9565 -5.78433 61.5831 23.2175 -61.9565 23.2175 12.0654 GPRESSAVG: 42215000 31.1903 -5.07863 -60.1923 -5.87157 62.2058 20.8629 -61.1292 24.3742 12.2343 TIMING: 42215000 CPU: 11038.5, 0.0086658/step Wall: 11038.5, 0.00866581/step, 18.7398 hours remaining, 3832.882812 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: 42215000 1774.6672 10324.6968 6829.5760 79.8147 -67998.7005 -679.1182 0.0000 0.0000 21767.6652 -27901.3988 307.6099 -49669.0640 -27724.0568 308.9189 -96.0058 -68.5898 310195.5022 35.3393 35.2102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42215000 WRITING COORDINATES TO DCD FILE AT STEP 42215000 WRITING COORDINATES TO RESTART FILE AT STEP 42215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42215500 -840.567 -45.4394 -16.1112 -45.4394 -315.154 -111.377 -16.1112 -111.377 318.85 GPRESSURE: 42215500 -791.048 13.6364 17.9139 -93.1905 -414.033 -125.348 61.6537 91.9366 418.585 PRESSAVG: 42215500 -58.6273 16.2625 -46.5972 16.2625 26.0678 45.6083 -46.5972 45.6083 -25.9882 GPRESSAVG: 42215500 -57.9188 14.8624 -45.6813 15.2811 25.9883 44.6766 -45.8877 42.7375 -26.2138 TIMING: 42215500 CPU: 11042.9, 0.0087087/step Wall: 11042.9, 0.0087087/step, 18.8314 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42215500 1869.3205 10470.6343 6845.9447 89.6485 -67649.2460 -789.2078 0.0000 0.0000 21796.2578 -27366.6481 308.0139 -49162.9059 -27191.2409 307.8235 -278.9568 -262.1654 311508.8318 -19.5159 -19.3814 PRESSURE: 42216000 49.6208 441.235 239.866 441.235 -1177.45 -234.092 239.866 -234.092 -717.408 GPRESSURE: 42216000 36.0498 286.141 266.375 210.96 -1126.27 -205.399 270.18 -173.445 -627.739 PRESSAVG: 42216000 -83.7488 28.2137 25.7814 28.2137 35.8011 35.7554 25.7814 35.7554 1.17795 GPRESSAVG: 42216000 -81.4005 27.2885 24.7314 27.8907 35.7501 37.036 25.8145 33.8727 -0.556035 TIMING: 42216000 CPU: 11047.2, 0.00865086/step Wall: 11047.2, 0.00865086/step, 18.7051 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42216000 1926.8172 10562.8517 6849.1487 82.3952 -67586.9271 -702.0328 0.0000 0.0000 22164.6559 -26703.0912 313.2199 -48867.7471 -26531.1863 311.0293 -615.0805 -572.6540 311196.3688 -15.5899 -15.4022 LDB: ============= START OF LOAD BALANCING ============== 11052 LDB: ============== END OF LOAD BALANCING =============== 11052 LDB: =============== DONE WITH MIGRATION ================ 11052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11052.3 LDB: Largest compute 952 load 0.036832 is 12.4% of average load 0.296594 LDB: Average compute 0.010224 is 3.4% of average load 0.296594 LDB: TIME 11052.3 LOAD: AVG 0.296594 MAX 0.322925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11052.3 LOAD: AVG 0.296594 MAX 0.322925 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11052.4 LOAD: AVG 0.296594 MAX 0.31278 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11052.4 LDB: =============== DONE WITH MIGRATION ================ 11052.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42216500 -62.2887 167.164 -177.97 167.164 273.678 -120.77 -177.97 -120.77 106.565 GPRESSURE: 42216500 121.175 -20.8475 -142.917 277.86 147.269 56.5032 -270.213 -127.624 77.0238 PRESSAVG: 42216500 14.6968 54.0505 -9.63023 54.0505 47.3618 37.1613 -9.63023 37.1613 30.0441 GPRESSAVG: 42216500 12.9162 55.698 -6.91436 55.0096 46.5211 35.1287 -9.96054 40.3009 29.4664 TIMING: 42216500 CPU: 11051.5, 0.00855766/step Wall: 11051.5, 0.00855766/step, 18.5024 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42216500 1884.5685 10565.0326 6891.0728 88.0914 -67563.5527 -645.9874 0.0000 0.0000 21918.7114 -26862.0634 309.7444 -48780.7748 -26687.3067 312.8410 105.9848 115.1559 310400.3288 30.7009 29.6345 PRESSURE: 42217000 97.4262 280.672 -152.177 280.672 146.723 132.587 -152.177 132.587 245.058 GPRESSURE: 42217000 109.756 148.666 -71.4169 131.685 178.504 145.078 6.21387 -14.838 278.842 PRESSAVG: 42217000 21.3418 56.0737 13.4087 56.0737 -16.658 -37.1222 13.4087 -37.1222 -4.30737 GPRESSAVG: 42217000 20.8137 55.9505 12.9335 56.5769 -15.4923 -37.91 14.7121 -37.3481 -5.66451 TIMING: 42217000 CPU: 11055.7, 0.00847217/step Wall: 11055.7, 0.00847217/step, 18.3164 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42217000 1844.7545 10350.4809 6864.4378 79.5121 -67796.2297 -569.4954 0.0000 0.0000 22094.7691 -27131.7708 312.2323 -49226.5399 -26960.4236 310.6814 163.0689 189.0339 311585.0775 0.1255 -0.1144 PRESSURE: 42217500 598.93 41.5855 -162.64 41.5855 579.522 -14.4041 -162.64 -14.4041 116.35 GPRESSURE: 42217500 635.969 136.088 -329.91 7.3459 597.608 -47.6586 -135.188 27.8829 141.321 PRESSAVG: 42217500 -30.7863 17.0502 41.6246 17.0502 21.5163 -0.617713 41.6246 -0.617713 -0.543331 GPRESSAVG: 42217500 -29.6436 16.745 41.6982 16.4633 21.6402 1.44918 41.8309 -2.42402 -1.14964 TIMING: 42217500 CPU: 11060, 0.00857387/step Wall: 11060, 0.00857387/step, 18.535 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42217500 1816.9915 10352.6834 6891.4125 92.4468 -67742.4763 -684.5724 0.0000 0.0000 22005.8923 -27267.6222 310.9764 -49273.5145 -27094.5871 310.1969 431.6007 458.2995 311043.1084 -3.2711 -3.0510 LDB: ============= START OF LOAD BALANCING ============== 11065.7 LDB: ============== END OF LOAD BALANCING =============== 11065.7 LDB: =============== DONE WITH MIGRATION ================ 11065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11066 LDB: Largest compute 127 load 0.038540 is 13.0% of average load 0.297478 LDB: Average compute 0.010216 is 3.4% of average load 0.297478 LDB: TIME 11066 LOAD: AVG 0.297478 MAX 0.323583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11066 LOAD: AVG 0.297478 MAX 0.323583 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11066 LOAD: AVG 0.297478 MAX 0.313667 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11066 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11066 PRESSURE: 42218000 -389.43 -367.894 157.799 -367.894 -442.587 -332.409 157.799 -332.409 84.3662 GPRESSURE: 42218000 -321.876 -187.889 79.281 -276.388 -538.156 -406.719 -137.888 -351.152 151.584 PRESSAVG: 42218000 -54.7852 11.7539 95.4495 11.7539 54.3169 -12.9751 95.4495 -12.9751 42.2408 GPRESSAVG: 42218000 -53.3746 12.5646 96.7319 12.4785 54.9586 -14.401 94.475 -16.714 42.3444 TIMING: 42218000 CPU: 11064.3, 0.00861621/step Wall: 11064.3, 0.00861621/step, 18.6254 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42218000 1889.2940 10498.2174 6870.7726 78.0464 -67555.0345 -654.3960 0.0000 0.0000 22217.5689 -26655.5313 313.9677 -48873.1001 -26480.2888 311.6045 -249.2168 -236.1492 311809.3970 13.9242 14.6428 PRESSURE: 42218500 119.018 143.916 -339.835 143.916 -35.5335 10.7155 -339.835 10.7155 -476.187 GPRESSURE: 42218500 14.6017 231.16 -392.265 230.567 34.5309 75.8168 -158.275 -13.5469 -382.13 PRESSAVG: 42218500 -62.7979 61.7471 59.2198 61.7471 72.8579 -56.7938 59.2198 -56.7938 -11.2085 GPRESSAVG: 42218500 -63.7009 61.7834 58.5678 62.0829 72.855 -55.983 59.6951 -55.0283 -9.87106 TIMING: 42218500 CPU: 11068.6, 0.00856213/step Wall: 11068.6, 0.00856213/step, 18.5073 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42218500 1902.7691 10410.2779 6841.5078 99.9985 -67665.2898 -659.2254 0.0000 0.0000 22014.1585 -27055.8033 311.0932 -49069.9618 -26886.8134 311.8081 -130.9008 -110.9991 311423.4242 -0.3829 -0.2390 PRESSURE: 42219000 313.494 -104.617 105.095 -104.617 447.499 113.665 105.095 113.665 279.758 GPRESSURE: 42219000 282.376 -29.9334 -9.53976 -60.9694 473.321 266.239 217.373 243.807 316.649 PRESSAVG: 42219000 13.4268 17.9029 66.5642 17.9029 9.364 -4.57769 66.5642 -4.57769 -1.50146 GPRESSAVG: 42219000 12.1647 17.0625 62.957 16.4233 10.9935 -3.60864 68.5553 -6.06046 -2.18135 TIMING: 42219000 CPU: 11072.8, 0.00849646/step Wall: 11072.8, 0.00849646/step, 18.3641 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42219000 1873.0484 10377.4149 6898.4368 90.9449 -67826.7117 -307.1243 0.0000 0.0000 21925.2588 -26968.7321 309.8369 -48893.9910 -26803.4569 311.8951 346.9170 357.4490 310125.7192 7.0965 6.9923 PRESSURE: 42219500 45.1766 -116.267 289.836 -116.267 -51.7939 -191.871 289.836 -191.871 -360.751 GPRESSURE: 42219500 26.2115 -147.341 282.812 -117.778 -24.1935 -222.98 345.788 -285.957 -290.575 PRESSAVG: 42219500 1.13144 93.4254 25.7673 93.4254 -19.243 24.7667 25.7673 24.7667 -19.5085 GPRESSAVG: 42219500 0.119298 92.8728 27.2706 92.5085 -18.4199 25.7946 22.6979 24.0945 -19.6366 TIMING: 42219500 CPU: 11077.1, 0.00844729/step Wall: 11077.1, 0.00844729/step, 18.2567 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42219500 1930.0700 10434.2538 6897.2425 79.6415 -67521.4277 -774.0830 0.0000 0.0000 22031.8527 -26922.4502 311.3432 -48954.3030 -26748.8095 311.9446 -122.4561 -96.1855 310123.8069 -12.5400 -12.6457 LDB: ============= START OF LOAD BALANCING ============== 11079.3 LDB: ============== END OF LOAD BALANCING =============== 11079.3 LDB: =============== DONE WITH MIGRATION ================ 11079.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11079.6 LDB: Largest compute 138 load 0.038535 is 13.0% of average load 0.296857 LDB: Average compute 0.010241 is 3.4% of average load 0.296857 LDB: TIME 11079.6 LOAD: AVG 0.296857 MAX 0.319504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11079.6 LOAD: AVG 0.296857 MAX 0.319504 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11079.6 LOAD: AVG 0.296857 MAX 0.312629 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11079.6 LDB: =============== DONE WITH MIGRATION ================ 11079.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42220000 WRITING COORDINATES TO RESTART FILE AT STEP 42220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42220000 549.734 87.8561 245.881 87.8561 579.848 -248.618 245.881 -248.618 -0.950473 GPRESSURE: 42220000 570.778 46.9516 419.269 208.619 569.931 -261.362 220.066 -290.298 57.97 PRESSAVG: 42220000 -16.2669 -15.2542 3.32005 -15.2542 -8.48506 -42.615 3.32005 -42.615 1.16164 GPRESSAVG: 42220000 -17.1665 -14.931 2.74931 -14.4544 -7.7967 -44.0324 3.87074 -41.0149 1.17893 TIMING: 42220000 CPU: 11081.3, 0.00852474/step Wall: 11081.3, 0.00852474/step, 18.4229 hours remaining, 3832.882812 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: 42220000 1860.2238 10469.4133 6848.7898 82.4102 -67680.5045 -584.1609 0.0000 0.0000 22079.3189 -26924.5094 312.0140 -49003.8283 -26754.8257 311.7578 376.2106 399.5596 310379.7909 -7.8634 -7.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42220000 PRESSURE: 42220500 716.406 -66.8014 282.427 -66.8014 523.91 -94.4765 282.427 -94.4765 455.315 GPRESSURE: 42220500 854.747 -8.92216 260.302 -160.364 526.34 -119.981 308.382 -199.963 440.977 PRESSAVG: 42220500 25.738 -13.6177 51.1777 -13.6177 -34.7879 -18.0104 51.1777 -18.0104 23.8026 GPRESSAVG: 42220500 26.8201 -14.4769 50.0697 -13.0216 -33.4219 -17.8798 51.0718 -19.0927 23.1308 TIMING: 42220500 CPU: 11085.6, 0.00855053/step Wall: 11085.6, 0.00855053/step, 18.4775 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42220500 1840.5734 10324.4741 6857.9356 79.3054 -67817.0205 -409.6549 0.0000 0.0000 21991.2371 -27133.1500 310.7693 -49124.3871 -26963.5973 311.1495 565.2105 607.3546 312518.0801 4.9176 5.5097 PRESSURE: 42221000 -1067.96 -143.973 -167.547 -143.973 -191.126 -99.7341 -167.547 -99.7341 -426.257 GPRESSURE: 42221000 -976.043 -19.3951 -128.248 -249.138 -321.476 -190.001 -87.6145 -133.366 -299.635 PRESSAVG: 42221000 -32.6571 -30.6735 16.3641 -30.6735 38.4238 22.1754 16.3641 22.1754 5.64968 GPRESSAVG: 42221000 -33.5431 -27.5657 17.502 -29.8087 38.4721 21.9589 15.7236 22.9447 6.14704 TIMING: 42221000 CPU: 11089.8, 0.0084626/step Wall: 11089.8, 0.0084626/step, 18.2863 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42221000 1916.1771 10357.8629 6875.3690 86.8195 -67731.7256 -570.2664 0.0000 0.0000 21894.4535 -27171.3099 309.4016 -49065.7634 -26996.8189 311.3010 -561.7816 -532.3847 312751.0265 3.8055 3.6920 LDB: ============= START OF LOAD BALANCING ============== 11092.9 LDB: ============== END OF LOAD BALANCING =============== 11092.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11092.9 LDB: ============= START OF LOAD BALANCING ============== 11093.2 LDB: Largest compute 952 load 0.039230 is 13.2% of average load 0.296232 LDB: Average compute 0.010194 is 3.4% of average load 0.296232 LDB: TIME 11093.3 LOAD: AVG 0.296232 MAX 0.325403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11093.3 LOAD: AVG 0.296232 MAX 0.325403 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11093.3 LOAD: AVG 0.296232 MAX 0.312421 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11093.3 LDB: =============== DONE WITH MIGRATION ================ 11093.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42221500 180.685 -212.464 -505.701 -212.464 374.589 -78.7127 -505.701 -78.7127 693.32 GPRESSURE: 42221500 92.4719 -206.836 -603.336 -145.927 573.518 -117.928 -375.127 -265.329 619.221 PRESSAVG: 42221500 -127.07 -27.0893 -30.7161 -27.0893 37.8497 14.8694 -30.7161 14.8694 -14.581 GPRESSAVG: 42221500 -128.024 -28.5864 -31.4971 -25.761 37.5879 14.6617 -29.8869 15.0529 -15.9705 TIMING: 42221500 CPU: 11094.1, 0.00853518/step Wall: 11094.1, 0.00853518/step, 18.4419 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42221500 1875.1083 10314.9030 6840.5173 72.1755 -68039.5973 -291.4463 0.0000 0.0000 21951.4581 -27276.8814 310.2071 -49228.3395 -27103.5010 310.3987 416.1978 428.4034 310944.3125 -34.6005 -35.4687 PRESSURE: 42222000 655.676 -133.526 558.345 -133.526 193.009 -197.447 558.345 -197.447 125.537 GPRESSURE: 42222000 626.089 -162.422 434.376 -183.527 198.345 -273.275 465.32 -238.396 148.237 PRESSAVG: 42222000 -43.1968 -3.04812 39.648 -3.04812 26.2259 -29.9171 39.648 -29.9171 8.1464 GPRESSAVG: 42222000 -43.5509 -0.683467 38.8602 -4.30398 26.3298 -30.1477 40.9944 -29.376 7.77706 TIMING: 42222000 CPU: 11098.3, 0.00846763/step Wall: 11098.3, 0.00846763/step, 18.2948 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42222000 1857.9814 10411.8700 6860.1573 79.1804 -67859.4563 -546.1682 0.0000 0.0000 21985.5884 -27210.8470 310.6895 -49196.4354 -27042.2301 309.9234 324.7409 324.2237 311549.6576 -2.9415 -3.1480 PRESSURE: 42222500 -216.189 -231.139 -276.808 -231.139 470.222 -268.73 -276.808 -268.73 525.479 GPRESSURE: 42222500 -78.5836 -142.339 -123.173 -89.7099 545.111 -281.437 -242.14 -232.462 302.24 PRESSAVG: 42222500 -14.5948 -60.6033 29.3182 -60.6033 -1.15076 -38.1435 29.3182 -38.1435 3.90066 GPRESSAVG: 42222500 -12.1072 -58.6249 29.1018 -59.4012 -2.57851 -41.0485 28.5582 -38.8896 3.60023 TIMING: 42222500 CPU: 11102.6, 0.00844335/step Wall: 11102.6, 0.00844335/step, 18.2412 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42222500 1876.7980 10319.5366 6854.4377 86.7355 -67813.9509 -543.9481 0.0000 0.0000 21892.2421 -27328.1491 309.3703 -49220.3912 -27156.5615 309.5204 259.8373 256.2559 311538.7523 -3.9483 -3.6952 LDB: ============= START OF LOAD BALANCING ============== 11106.5 LDB: ============== END OF LOAD BALANCING =============== 11106.5 LDB: =============== DONE WITH MIGRATION ================ 11106.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11106.8 LDB: Largest compute 754 load 0.040182 is 13.5% of average load 0.297198 LDB: Average compute 0.010198 is 3.4% of average load 0.297198 LDB: TIME 11106.8 LOAD: AVG 0.297198 MAX 0.322028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11106.8 LOAD: AVG 0.297198 MAX 0.322028 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11106.8 LOAD: AVG 0.297198 MAX 0.313375 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11106.8 LDB: =============== DONE WITH MIGRATION ================ 11106.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42223000 -642.03 -337.033 -97.8133 -337.033 -356.836 1.85306 -97.8133 1.85307 -432.103 GPRESSURE: 42223000 -598.714 -204.605 -102.613 -182.922 -451.973 110.554 -214.11 191.003 -332.715 PRESSAVG: 42223000 -65.7109 -40.4565 28.1191 -40.4565 57.058 19.7341 28.1191 19.7341 17.2732 GPRESSAVG: 42223000 -65.2833 -39.8613 27.2483 -40.0466 56.5029 21.2248 27.2462 20.5436 17.8219 TIMING: 42223000 CPU: 11106.8, 0.00856449/step Wall: 11106.8, 0.00856449/step, 18.5017 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42223000 1887.8431 10273.2262 6863.1237 76.2508 -67787.8815 -742.2041 0.0000 0.0000 21900.9162 -27528.7257 309.4929 -49429.6418 -27359.7468 308.9728 -476.9896 -461.1341 312680.0126 2.8734 3.0138 PRESSURE: 42223500 -475.895 -8.27147 71.4731 -8.27147 752.319 -153.084 71.4731 -153.084 -61.4893 GPRESSURE: 42223500 -371.502 -148.882 -84.2385 -107.622 762.851 20.9137 -4.64677 -48.7127 -138.629 PRESSAVG: 42223500 -56.0496 -108.792 -2.04828 -108.792 59.4475 -49.3679 -2.04828 -49.3679 -42.0002 GPRESSAVG: 42223500 -55.7098 -110.638 -1.89751 -109.063 61.2261 -49.628 -0.598526 -50.4474 -42.7805 TIMING: 42223500 CPU: 11111.1, 0.00851746/step Wall: 11111.1, 0.00851746/step, 18.3989 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42223500 1950.5921 10438.5949 6807.4271 77.6333 -67867.1702 -534.9254 0.0000 0.0000 22003.7510 -27124.0973 310.9461 -49127.8483 -26951.6902 310.1040 71.6448 84.2401 311459.5906 -12.8674 -12.4214 PRESSURE: 42224000 678.278 -173.041 418.674 -173.041 -197.876 320.346 418.674 320.346 -208.312 GPRESSURE: 42224000 649.243 -263.689 451.538 -69.8161 -281.982 307.258 354.761 429.382 -55.9646 PRESSAVG: 42224000 -82.4102 -32.4918 33.6616 -32.4918 82.0649 18.8559 33.6616 18.8559 28.3015 GPRESSAVG: 42224000 -84.0708 -33.9257 34.2523 -31.1005 82.4068 19.148 30.8036 16.8569 27.404 TIMING: 42224000 CPU: 11115.4, 0.00852192/step Wall: 11115.4, 0.00852192/step, 18.4073 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42224000 1921.4149 10276.0159 6820.3703 81.3661 -67869.7712 -545.8072 0.0000 0.0000 21930.1679 -27386.2433 309.9063 -49316.4112 -27216.8888 310.4751 90.6968 103.7654 310552.0653 9.3187 8.5800 LDB: ============= START OF LOAD BALANCING ============== 11120.1 LDB: ============== END OF LOAD BALANCING =============== 11120.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11120.1 LDB: ============= START OF LOAD BALANCING ============== 11120.5 LDB: Largest compute 143 load 0.040251 is 13.5% of average load 0.297248 LDB: Average compute 0.010215 is 3.4% of average load 0.297248 LDB: TIME 11120.5 LOAD: AVG 0.297248 MAX 0.324489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11120.5 LOAD: AVG 0.297248 MAX 0.324489 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11120.5 LOAD: AVG 0.297248 MAX 0.313294 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11120.5 LDB: =============== DONE WITH MIGRATION ================ 11120.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42224500 -419.407 216.295 -212.669 216.295 -224.563 342.308 -212.669 342.308 477.367 GPRESSURE: 42224500 -433.039 79.6084 -214.808 99.8743 -153.306 342.211 -120.82 256.454 442.016 PRESSAVG: 42224500 -42.8058 -42.4078 8.69385 -42.4078 53.4313 25.0436 8.69385 25.0436 -28.8761 GPRESSAVG: 42224500 -41.5753 -43.5684 7.7192 -42.2085 53.5425 24.2772 6.6834 24.872 -27.0361 TIMING: 42224500 CPU: 11119.6, 0.00855241/step Wall: 11119.6, 0.00855241/step, 18.472 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42224500 1885.5724 10320.8221 6850.3650 79.2486 -67950.6418 -577.1747 0.0000 0.0000 21981.2021 -27410.6063 310.6275 -49391.8085 -27231.1998 309.4701 -55.5343 -48.1096 310680.9626 -6.0835 -5.0230 WRITING COORDINATES TO DCD FILE AT STEP 42225000 WRITING COORDINATES TO RESTART FILE AT STEP 42225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42225000 174.61 24.7372 223.298 24.7372 797.926 -102.815 223.298 -102.815 442.358 GPRESSURE: 42225000 193.131 17.6106 252.639 -111.701 738.293 -50.0347 196.154 -29.1744 570.318 PRESSAVG: 42225000 -11.5595 4.06002 -0.638723 4.06002 -7.25458 26.975 -0.638723 26.975 11.4198 GPRESSAVG: 42225000 -13.8417 4.13459 0.116244 5.0423 -6.4417 25.4476 -0.982407 29.184 10.2521 TIMING: 42225000 CPU: 11123.9, 0.00851132/step Wall: 11123.9, 0.00851132/step, 18.3821 hours remaining, 3832.882812 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: 42225000 1885.3433 10426.8923 6851.3756 77.8118 -67839.2020 -628.1708 0.0000 0.0000 21858.2878 -27367.6619 308.8905 -49225.9497 -27202.2297 310.0916 471.6310 500.5806 310003.0950 -2.4647 -3.3438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42225000 PRESSURE: 42225500 -5.58605 31.133 -90.318 31.133 289.114 -115.629 -90.318 -115.629 -844.795 GPRESSURE: 42225500 -2.96652 120.888 97.924 13.1902 340.276 -95.8889 -256.471 -6.38809 -798.41 PRESSAVG: 42225500 0.939003 -10.1771 36.8448 -10.1771 33.2553 -52.5974 36.8448 -52.5974 3.27282 GPRESSAVG: 42225500 1.42454 -7.27161 35.3461 -11.9814 32.8061 -51.6912 34.7764 -53.321 1.85239 TIMING: 42225500 CPU: 11128.1, 0.00842824/step Wall: 11128.1, 0.00842824/step, 18.2015 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42225500 1864.2035 10357.2464 6847.7233 87.6782 -67701.1939 -793.3304 0.0000 0.0000 21935.8255 -27401.8474 309.9862 -49337.6729 -27243.6032 310.6323 -187.0891 -153.7001 310835.4279 12.4890 12.0277 LDB: ============= START OF LOAD BALANCING ============== 11133.7 LDB: ============== END OF LOAD BALANCING =============== 11133.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11133.7 LDB: ============= START OF LOAD BALANCING ============== 11134.1 LDB: Largest compute 952 load 0.038117 is 12.8% of average load 0.297319 LDB: Average compute 0.010231 is 3.4% of average load 0.297319 LDB: TIME 11134.1 LOAD: AVG 0.297319 MAX 0.320696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11134.1 LOAD: AVG 0.297319 MAX 0.320696 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11134.1 LOAD: AVG 0.297319 MAX 0.313597 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11134.1 LDB: =============== DONE WITH MIGRATION ================ 11134.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42226000 -305.321 -203.705 -337.147 -203.705 -140.556 -52.7818 -337.147 -52.7818 244.683 GPRESSURE: 42226000 -429.115 -155.532 -329.149 -45.8972 -133.711 -134.279 -201.642 -208.948 389.783 PRESSAVG: 42226000 -88.9986 55.3865 -4.06574 55.3865 1.63006 -6.55859 -4.06574 -6.55859 6.49178 GPRESSAVG: 42226000 -88.9855 54.1064 -3.10162 55.5905 1.46947 -6.92633 -3.33966 -6.67905 6.46159 TIMING: 42226000 CPU: 11132.4, 0.00851738/step Wall: 11132.4, 0.00851738/step, 18.3928 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42226000 1949.2928 10178.3980 6891.6845 91.9032 -67611.0912 -767.7182 0.0000 0.0000 22067.4584 -27200.0726 311.8464 -49267.5310 -27028.3628 309.8951 -67.0644 -57.6809 310722.2579 -26.9589 -27.0181 PRESSURE: 42226500 -295.421 233.445 154.94 233.445 101.155 -238.82 154.94 -238.82 181.777 GPRESSURE: 42226500 -191.54 207.961 262.7 193.078 229.073 -191.722 258.064 -181.727 20.0241 PRESSAVG: 42226500 23.9045 -31.5875 88.1884 -31.5875 10.4208 4.27651 88.1884 4.27651 -13.3982 GPRESSAVG: 42226500 23.0632 -31.0745 87.4351 -31.2843 9.88527 5.69157 87.626 5.48585 -13.8174 TIMING: 42226500 CPU: 11136.6, 0.00854933/step Wall: 11136.6, 0.00854933/step, 18.4606 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42226500 1857.8325 10269.4923 6771.6598 81.6433 -67936.0214 -526.3164 0.0000 0.0000 22065.1702 -27416.5397 311.8141 -49481.7099 -27240.5515 310.8800 -4.1630 19.1856 310488.9163 6.9757 6.3770 PRESSURE: 42227000 -151.475 36.7721 169.087 36.7721 -819.155 -68.7415 169.087 -68.7415 -76.4023 GPRESSURE: 42227000 -201.253 -42.1032 143.112 61.7605 -774.019 -134.458 43.7646 -33.8005 -79.1875 PRESSAVG: 42227000 25.0486 -27.3269 33.4918 -27.3269 -59.0468 -19.0402 33.4918 -19.0402 14.3301 GPRESSAVG: 42227000 24.8014 -29.9861 32.311 -27.1629 -58.2433 -18.0759 34.2407 -21.3951 13.9806 TIMING: 42227000 CPU: 11140.9, 0.00851552/step Wall: 11140.9, 0.00851552/step, 18.3864 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42227000 1907.4913 10362.1228 6833.3879 86.9743 -67643.3675 -879.1650 0.0000 0.0000 21914.8248 -27417.7315 309.6895 -49332.5563 -27246.7539 309.7785 -349.0108 -351.4866 310616.4954 -6.5560 -6.4871 PRESSURE: 42227500 -74.155 -147.121 86.5068 -147.121 218.174 396.095 86.5068 396.095 -404.888 GPRESSURE: 42227500 33.6618 84.2586 177.691 -191.518 170.639 351.56 82.0747 362.547 -399.127 PRESSAVG: 42227500 48.7502 60.9133 -30.4209 60.9133 -11.1145 -17.3968 -30.4209 -17.3968 -3.62944 GPRESSAVG: 42227500 48.0326 61.6642 -28.2782 60.2873 -10.1806 -18.2897 -30.8993 -18.233 -3.67464 TIMING: 42227500 CPU: 11145.1, 0.00846526/step Wall: 11145.1, 0.00846526/step, 18.2767 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42227500 1907.8973 10296.5082 6795.6117 71.6647 -67783.6532 -505.0621 0.0000 0.0000 21722.7491 -27494.2843 306.9751 -49217.0333 -27328.0683 309.0685 -86.9560 -64.9423 311444.8783 11.3354 11.3924 LDB: ============= START OF LOAD BALANCING ============== 11147.4 LDB: ============== END OF LOAD BALANCING =============== 11147.4 LDB: =============== DONE WITH MIGRATION ================ 11147.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11147.7 LDB: Largest compute 952 load 0.040539 is 13.6% of average load 0.297485 LDB: Average compute 0.010204 is 3.4% of average load 0.297485 LDB: TIME 11147.7 LOAD: AVG 0.297485 MAX 0.321072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11147.7 LOAD: AVG 0.297485 MAX 0.321072 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11147.7 LOAD: AVG 0.297485 MAX 0.313495 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11147.7 LDB: =============== DONE WITH MIGRATION ================ 11147.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42228000 -163.036 -71.0026 104.652 -71.0026 -200.425 23.8697 104.652 23.8697 -295.48 GPRESSURE: 42228000 -248.893 -15.8776 292.05 5.303 -110.694 69.2421 268.596 -39.597 -276.459 PRESSAVG: 42228000 -1.06848 39.8097 -0.271987 39.8097 -27.3605 26.5413 -0.271987 26.5413 -2.20118 GPRESSAVG: 42228000 -0.52867 39.302 -1.83143 42.3346 -27.3488 26.8548 0.535677 27.4587 -4.9464 TIMING: 42228000 CPU: 11149.4, 0.00855766/step Wall: 11149.4, 0.00855766/step, 18.475 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42228000 1824.3308 10322.8971 6846.3446 79.0054 -67622.8413 -613.9143 0.0000 0.0000 21990.2697 -27173.9081 310.7556 -49164.1777 -26988.1249 310.1343 -219.6470 -212.0154 311938.2999 -10.2101 -10.9413 PRESSURE: 42228500 -84.4726 -84.1049 -2.61967 -84.1049 -251.41 348.841 -2.61967 348.841 427.076 GPRESSURE: 42228500 -93.1237 -48.3103 -19.0766 -66.6332 -236.537 318.843 103.907 189.103 352.289 PRESSAVG: 42228500 26.1655 26.1796 32.583 26.1796 -25.5877 -32.7194 32.583 -32.7194 8.01424 GPRESSAVG: 42228500 23.6849 27.1448 33.0672 25.2694 -26.3762 -32.8715 30.6521 -33.7106 8.28845 TIMING: 42228500 CPU: 11153.6, 0.00844168/step Wall: 11153.6, 0.00844168/step, 18.2235 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42228500 1890.8209 10211.2572 6850.0043 95.8507 -67673.9400 -626.6611 0.0000 0.0000 21962.2339 -27290.4341 310.3594 -49252.6680 -27121.6615 310.1336 30.3976 7.5426 310417.0598 2.8640 1.8657 PRESSURE: 42229000 15.9884 138.027 -250.044 138.027 386.137 -133.962 -250.044 -133.962 -292.102 GPRESSURE: 42229000 -28.1221 305.508 -117.419 385.286 317.706 282.322 -286.612 -222.04 -148.778 PRESSAVG: 42229000 -33.7596 44.3384 8.34171 44.3384 -14.2449 -25.0223 8.34171 -25.0223 -11.3731 GPRESSAVG: 42229000 -35.4243 45.4075 8.03719 43.5689 -15.4862 -26.5207 8.7968 -24.8399 -10.8142 TIMING: 42229000 CPU: 11157.9, 0.00854413/step Wall: 11157.9, 0.00854413/step, 18.4435 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42229000 1879.6503 10372.8000 6903.0125 77.1805 -67628.2515 -674.0336 0.0000 0.0000 22048.6624 -27020.9793 311.5808 -49069.6417 -26847.8918 309.4528 36.6743 46.9354 311233.6379 -19.7925 -20.5749 LDB: ============= START OF LOAD BALANCING ============== 11161 LDB: ============== END OF LOAD BALANCING =============== 11161 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11161 LDB: ============= START OF LOAD BALANCING ============== 11161.3 LDB: Largest compute 2951 load 0.041218 is 13.9% of average load 0.297004 LDB: Average compute 0.010210 is 3.4% of average load 0.297004 LDB: TIME 11161.3 LOAD: AVG 0.297004 MAX 0.322175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11161.3 LOAD: AVG 0.297004 MAX 0.322175 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11161.3 LOAD: AVG 0.297004 MAX 0.312855 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11161.3 LDB: =============== DONE WITH MIGRATION ================ 11161.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42229500 365.579 -142.731 -56.1426 -142.731 29.2844 474.653 -56.1426 474.653 130.507 GPRESSURE: 42229500 332.359 -196.104 -80.3263 -255.725 154.83 461.442 -194.934 483.835 82.8098 PRESSAVG: 42229500 -105.652 68.5584 -12.9678 68.5584 64.56 49.2848 -12.9678 49.2848 18.2295 GPRESSAVG: 42229500 -106.051 65.6432 -13.5476 69.0945 65.6981 49.7634 -12.5922 52.2933 17.6064 TIMING: 42229500 CPU: 11162.2, 0.00856426/step Wall: 11162.2, 0.00856426/step, 18.4857 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42229500 1876.4982 10354.0807 6904.1596 73.9198 -67457.1054 -733.5468 0.0000 0.0000 21908.2178 -27073.7761 309.5961 -48981.9939 -26908.3808 310.0659 175.1234 189.9997 311871.4146 -7.6210 -7.5823 WRITING COORDINATES TO DCD FILE AT STEP 42230000 WRITING COORDINATES TO RESTART FILE AT STEP 42230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42230000 -559.026 -260.591 -265.532 -260.591 137.708 161.656 -265.532 161.656 -9.05211 GPRESSURE: 42230000 -564.018 -23.5015 -130.119 -67.9664 116.187 135.021 -309.104 118.262 123.235 PRESSAVG: 42230000 -68.5624 57.9005 13.3986 57.9005 17.756 47.6611 13.3986 47.6611 1.0682 GPRESSAVG: 42230000 -66.0993 59.3702 14.3865 59.3081 18.7669 46.4363 14.4756 47.4296 1.22568 TIMING: 42230000 CPU: 11166.5, 0.00863581/step Wall: 11166.5, 0.00863581/step, 18.639 hours remaining, 3832.882812 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: 42230000 1853.8116 10359.1230 6920.2575 85.7516 -67485.7851 -643.9599 0.0000 0.0000 21931.7114 -26979.0899 309.9281 -48910.8013 -26805.3223 311.1321 -143.4565 -108.1988 311948.0118 -16.5794 -15.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42230000 PRESSURE: 42230500 454.271 39.8215 258.677 39.8215 -82.5734 -5.91044 258.677 -5.91044 -301.438 GPRESSURE: 42230500 340.878 -22.5992 219.88 -90.5556 -91.2268 73.9217 60.6259 -104.832 -212.334 PRESSAVG: 42230500 -41.4537 44.3082 -5.61019 44.3082 -4.84891 6.77089 -5.61019 6.77089 -13.8697 GPRESSAVG: 42230500 -40.2669 43.5302 -5.16934 46.2988 -5.82993 6.717 -6.70866 6.84984 -15.1005 TIMING: 42230500 CPU: 11170.8, 0.00864967/step Wall: 11170.8, 0.00864967/step, 18.6677 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42230500 1895.3673 10314.0105 6889.3734 78.1466 -67845.3559 -518.6986 0.0000 0.0000 22125.8245 -27061.3321 312.6712 -49187.1567 -26891.4807 311.5089 23.4197 12.4389 310481.5596 -20.0574 -20.3991 LDB: ============= START OF LOAD BALANCING ============== 11174.8 LDB: ============== END OF LOAD BALANCING =============== 11174.8 LDB: =============== DONE WITH MIGRATION ================ 11174.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11175.2 LDB: Largest compute 138 load 0.040041 is 13.3% of average load 0.301061 LDB: Average compute 0.010245 is 3.4% of average load 0.301061 LDB: TIME 11175.2 LOAD: AVG 0.301061 MAX 0.331764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11175.2 LOAD: AVG 0.301061 MAX 0.331764 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11175.2 LOAD: AVG 0.301061 MAX 0.317207 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11175.2 LDB: =============== DONE WITH MIGRATION ================ 11175.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42231000 -215.685 -160.472 -384.061 -160.472 -834.086 346.802 -384.061 346.802 -167.051 GPRESSURE: 42231000 -295.22 -51.7773 -444.609 -158.826 -703.813 357.173 -357.803 285.072 -175.502 PRESSAVG: 42231000 -19.4964 36.6736 61.211 36.6736 57.7626 -16.0989 61.211 -16.0989 -18.8034 GPRESSAVG: 42231000 -19.3664 36.1799 59.6055 37.9334 57.4785 -16.1526 62.3832 -15.4763 -16.8052 TIMING: 42231000 CPU: 11175.2, 0.0087251/step Wall: 11175.2, 0.0087251/step, 18.8293 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42231000 1876.7090 10413.2128 6932.6528 74.9748 -67526.9441 -753.2343 0.0000 0.0000 22018.4350 -26964.1939 311.1536 -48982.6289 -26792.7193 310.8362 -405.6074 -391.5116 311249.5834 6.4876 7.1023 PRESSURE: 42231500 -7.94378 -145.926 63.7578 -145.926 494.404 -215.39 63.7578 -215.39 -30.8005 GPRESSURE: 42231500 0.829175 -254.506 3.78554 -98.0111 567.131 -269.494 -64.0855 -39.7837 -53.06 PRESSAVG: 42231500 36.5709 8.72532 -0.821558 8.72532 -51.1633 -79.1157 -0.821558 -79.1157 -18.2873 GPRESSAVG: 42231500 37.3447 7.67475 0.904403 7.22029 -53.1454 -77.7379 0.325708 -79.275 -20.1951 TIMING: 42231500 CPU: 11179.4, 0.0084497/step Wall: 11179.4, 0.0084497/step, 18.2338 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42231500 1818.7619 10521.6160 6860.5928 77.2516 -67778.2740 -572.0678 0.0000 0.0000 21943.4097 -27128.7097 310.0934 -49072.1194 -26953.4693 310.9459 151.8865 171.6334 311580.7172 -10.9599 -11.9986 PRESSURE: 42232000 344.04 -9.58465 -89.3775 -9.58465 -33.1767 322.508 -89.3775 322.508 179.127 GPRESSURE: 42232000 220.094 21.9948 -61.4652 0.296762 82.5111 226.908 -14.8413 414.46 246.767 PRESSAVG: 42232000 31.7598 8.39278 33.5708 8.39278 -40.0111 -42.4419 33.5708 -42.4419 -9.5077 GPRESSAVG: 42232000 31.3109 8.20271 32.3806 10.4558 -38.9379 -42.1811 30.8089 -41.112 -9.85216 TIMING: 42232000 CPU: 11183.7, 0.00858642/step Wall: 11183.7, 0.00858642/step, 18.5276 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42232000 1841.0933 10228.4861 6846.0325 79.8708 -67656.0688 -505.9106 0.0000 0.0000 21781.2885 -27385.2082 307.8024 -49166.4967 -27215.3436 309.6151 163.3300 183.1240 310124.7395 -5.9197 -5.8264 LDB: ============= START OF LOAD BALANCING ============== 11188.5 LDB: ============== END OF LOAD BALANCING =============== 11188.5 LDB: =============== DONE WITH MIGRATION ================ 11188.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11188.9 LDB: Largest compute 952 load 0.042828 is 13.9% of average load 0.307285 LDB: Average compute 0.010219 is 3.3% of average load 0.307285 LDB: TIME 11188.9 LOAD: AVG 0.307285 MAX 0.334388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11188.9 LOAD: AVG 0.307285 MAX 0.334388 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11188.9 LOAD: AVG 0.307285 MAX 0.324111 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11188.9 LDB: =============== DONE WITH MIGRATION ================ 11188.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42232500 -66.1398 160.263 -323.883 160.263 574.286 -223.994 -323.883 -223.994 -118.982 GPRESSURE: 42232500 2.23364 282.662 -80.5287 -23.5598 448.038 -153.769 -194.386 -513.157 -63.3462 PRESSAVG: 42232500 -5.92497 -10.7052 45.5747 -10.7052 21.4012 -6.68321 45.5747 -6.68321 13.2956 GPRESSAVG: 42232500 -4.48489 -10.7908 43.3717 -11.3523 19.172 -6.88691 44.393 -5.89708 13.2399 TIMING: 42232500 CPU: 11188, 0.00856983/step Wall: 11188, 0.00856983/step, 18.4906 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42232500 1840.5313 10257.8409 6892.5073 87.9616 -67945.3841 -500.0934 0.0000 0.0000 21866.5978 -27500.0384 309.0079 -49366.6362 -27332.6797 308.3605 129.7215 128.9752 310999.4847 9.5906 9.3090 PRESSURE: 42233000 -114.177 -51.4362 96.8436 -51.4362 -471.14 28.362 96.8436 28.362 -367.674 GPRESSURE: 42233000 -179.32 -50.131 -2.9945 -73.9378 -374.365 -141.361 -40.4489 49.2551 -364.351 PRESSAVG: 42233000 7.01498 7.29094 11.7155 7.29094 29.7079 -55.839 11.7155 -55.839 2.92105 GPRESSAVG: 42233000 7.67123 5.89348 13.724 9.4134 30.4615 -56.8667 13.1888 -56.2076 3.40749 TIMING: 42233000 CPU: 11192.2, 0.00848499/step Wall: 11192.2, 0.00848499/step, 18.3064 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42233000 1811.4648 10241.5656 6891.7570 91.9338 -67723.9832 -799.9118 0.0000 0.0000 21937.3394 -27549.8344 310.0076 -49487.1738 -27379.1600 308.6366 -317.6635 -306.0119 311008.0486 13.2147 13.8467 PRESSURE: 42233500 47.0349 304.134 -53.8127 304.134 508.52 39.4606 -53.8127 39.4606 104.942 GPRESSURE: 42233500 152.3 373.847 -127.726 355.299 364.35 193.333 -176.219 167.488 221.084 PRESSAVG: 42233500 -46.9404 -30.5955 24.2568 -30.5955 42.3134 13.2479 24.2568 13.2479 -19.6194 GPRESSAVG: 42233500 -45.7924 -30.042 23.717 -31.4449 42.4099 14.1602 24.708 14.3767 -19.2628 TIMING: 42233500 CPU: 11196.5, 0.00851148/step Wall: 11196.5, 0.00851148/step, 18.3623 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42233500 1848.0643 10258.8677 6883.2988 89.4156 -67542.2212 -667.5638 0.0000 0.0000 22050.8777 -27079.2610 311.6121 -49130.1386 -26902.7864 309.6067 220.1657 245.9114 310556.8942 -8.0821 -7.5484 LDB: ============= START OF LOAD BALANCING ============== 11202.2 LDB: ============== END OF LOAD BALANCING =============== 11202.2 LDB: =============== DONE WITH MIGRATION ================ 11202.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11202.5 LDB: Largest compute 143 load 0.038824 is 12.8% of average load 0.303166 LDB: Average compute 0.010266 is 3.4% of average load 0.303166 LDB: TIME 11202.5 LOAD: AVG 0.303166 MAX 0.33083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11202.5 LOAD: AVG 0.303166 MAX 0.33083 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11202.5 LOAD: AVG 0.303166 MAX 0.319751 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11202.5 LDB: =============== DONE WITH MIGRATION ================ 11202.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42234000 -261.465 34.1778 187.008 34.1778 -181.073 90.857 187.008 90.857 398.201 GPRESSURE: 42234000 -110.016 -198.449 145.104 55.1608 -187.697 -50.8465 311.002 127.483 345.987 PRESSAVG: 42234000 -11.0926 41.0704 58.8714 41.0704 81.2231 9.5009 58.8714 9.5009 17.3929 GPRESSAVG: 42234000 -10.9202 39.8289 57.9687 37.3454 80.5569 9.93982 59.9591 9.20267 17.9137 TIMING: 42234000 CPU: 11200.8, 0.00862004/step Wall: 11200.8, 0.00862004/step, 18.5954 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42234000 1880.9173 10475.1293 6930.5613 79.2709 -67884.8869 -585.3923 0.0000 0.0000 22044.2297 -27060.1706 311.5181 -49104.4004 -26889.4091 311.4709 -14.7789 16.0911 310787.4481 29.1745 29.1835 PRESSURE: 42234500 241.663 -69.0139 -433.488 -69.0139 414.302 147.638 -433.488 147.638 1084.26 GPRESSURE: 42234500 233.121 -18.4586 -417.461 -317.009 539.91 136.555 -290.256 69.1297 1016.87 PRESSAVG: 42234500 -34.3619 28.5134 1.72265 28.5134 52.5022 -9.93645 1.72265 -9.93645 -2.81445 GPRESSAVG: 42234500 -35.8633 28.0862 3.10606 28.9237 52.0939 -11.6307 3.69009 -10.745 -4.11095 TIMING: 42234500 CPU: 11205.1, 0.00851919/step Wall: 11205.1, 0.00851919/step, 18.3766 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42234500 1855.3494 10456.4400 6843.8435 70.9754 -68025.6820 -525.7751 0.0000 0.0000 21943.9059 -27380.9429 310.1004 -49324.8488 -27221.1910 309.9876 580.0736 596.6334 310023.8786 5.1086 4.0399 WRITING COORDINATES TO DCD FILE AT STEP 42235000 WRITING COORDINATES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42235000 101.382 465.467 88.2413 465.467 65.6741 587.071 88.2413 587.071 104.973 GPRESSURE: 42235000 174.31 470.735 -8.23209 295.435 2.93289 616.439 -76.3151 549.683 134.897 PRESSAVG: 42235000 -33.9245 30.9972 14.8966 30.9972 0.930925 -42.3892 14.8966 -42.3892 -3.64734 GPRESSAVG: 42235000 -33.4079 30.8846 15.6201 31.5099 1.01359 -41.8054 12.5311 -42.4274 -2.38478 TIMING: 42235000 CPU: 11209.3, 0.00854057/step Wall: 11209.3, 0.00854057/step, 18.4215 hours remaining, 3832.882812 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: 42235000 1878.2307 10390.6377 6868.5948 81.6417 -67993.2510 -572.6028 0.0000 0.0000 21947.1484 -27399.6004 310.1462 -49346.7488 -27223.8978 309.7437 90.6764 104.0465 309972.5220 -12.2136 -11.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42235000 PRESSURE: 42235500 -736.514 29.813 120.383 29.813 -580.383 -211.434 120.383 -211.434 528.803 GPRESSURE: 42235500 -750.623 107.79 -17.5188 203.195 -499.069 -75.5003 353.133 60.3371 549.172 PRESSAVG: 42235500 33.6669 -15.736 10.3256 -15.736 16.2354 -24.268 10.3256 -24.268 -2.1074 GPRESSAVG: 42235500 34.74 -15.3715 10.0675 -15.9623 15.5035 -25.0534 10.024 -25.4403 -2.09919 TIMING: 42235500 CPU: 11213.6, 0.00850268/step Wall: 11213.6, 0.00850268/step, 18.3386 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42235500 1936.6091 10293.7121 6849.5250 85.0365 -67862.4462 -579.7326 0.0000 0.0000 21793.3905 -27483.9054 307.9734 -49277.2960 -27318.3538 309.7512 -262.6980 -233.5067 310366.6357 15.9316 16.0481 LDB: ============= START OF LOAD BALANCING ============== 11215.8 LDB: ============== END OF LOAD BALANCING =============== 11215.8 LDB: =============== DONE WITH MIGRATION ================ 11215.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11216.2 LDB: Largest compute 952 load 0.038761 is 12.9% of average load 0.300799 LDB: Average compute 0.010247 is 3.4% of average load 0.300799 LDB: TIME 11216.2 LOAD: AVG 0.300799 MAX 0.32667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11216.2 LOAD: AVG 0.300799 MAX 0.32667 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11216.2 LOAD: AVG 0.300799 MAX 0.317221 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11216.2 LDB: =============== DONE WITH MIGRATION ================ 11216.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42236000 227.212 17.9551 -188.643 17.9551 108.24 165.483 -188.643 165.483 343.842 GPRESSURE: 42236000 114.199 91.2385 -61.118 157.435 210.768 127.674 -276.026 59.9685 342.925 PRESSAVG: 42236000 -57.6749 -4.64557 36.9245 -4.64557 23.4227 -15.5042 36.9245 -15.5042 -1.3247 GPRESSAVG: 42236000 -57.636 -5.03016 35.1524 -4.64627 25.574 -15.4479 37.3236 -16.1331 -0.979894 TIMING: 42236000 CPU: 11217.8, 0.00854309/step Wall: 11217.8, 0.00854309/step, 18.4246 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42236000 1855.9768 10443.8958 6896.5249 81.4664 -68004.2566 -324.7686 0.0000 0.0000 22010.4953 -27040.6660 311.0414 -49051.1613 -26875.9928 309.6231 226.4309 222.6305 312773.7901 -11.8590 -11.0139 PRESSURE: 42236500 364.103 212.006 202.681 212.006 409.065 151.986 202.681 151.986 231.832 GPRESSURE: 42236500 370.322 166.192 105.599 56.7192 572.401 40.9692 251.989 71.9582 88.4579 PRESSAVG: 42236500 -26.1387 21.7297 14.4697 21.7297 39.3006 12.838 14.4697 12.838 -3.9339 GPRESSAVG: 42236500 -25.6903 20.8567 13.6591 21.3726 37.8888 12.6349 13.9941 16.4298 -3.60561 TIMING: 42236500 CPU: 11222.1, 0.00857448/step Wall: 11222.1, 0.00857448/step, 18.4911 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42236500 1867.7778 10407.1752 6891.0513 72.8698 -67806.0808 -532.7201 0.0000 0.0000 21929.0640 -27170.8627 309.8907 -49099.9267 -27001.0967 310.5557 334.9998 343.7268 311834.2777 3.0760 2.8643 PRESSURE: 42237000 153.987 -102.128 -201.699 -102.128 -529.525 88.4232 -201.699 88.4232 149.056 GPRESSURE: 42237000 -29.7641 -185.491 -274.436 12.0482 -364.103 30.6038 -89.2202 122.654 191.945 PRESSAVG: 42237000 21.9225 21.5121 89.0316 21.5121 40.3139 57.6352 89.0316 57.6352 0.385248 GPRESSAVG: 42237000 21.8732 22.2675 88.0072 20.7606 40.602 56.7185 90.1298 56.6529 1.20157 TIMING: 42237000 CPU: 11226.4, 0.00853059/step Wall: 11226.4, 0.00853059/step, 18.3953 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42237000 1875.5264 10379.2648 6907.8177 90.4338 -67711.5440 -699.4910 0.0000 0.0000 21990.3528 -27167.6396 310.7568 -49157.9924 -26994.4122 310.8474 -75.4936 -67.3075 310503.5429 20.8739 21.2256 LDB: ============= START OF LOAD BALANCING ============== 11229.5 LDB: ============== END OF LOAD BALANCING =============== 11229.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11229.5 LDB: ============= START OF LOAD BALANCING ============== 11229.8 LDB: Largest compute 952 load 0.039575 is 13.4% of average load 0.295761 LDB: Average compute 0.010190 is 3.4% of average load 0.295761 LDB: TIME 11229.8 LOAD: AVG 0.295761 MAX 0.322605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11229.8 LOAD: AVG 0.295761 MAX 0.322605 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11229.8 LOAD: AVG 0.295761 MAX 0.311911 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11229.8 LDB: =============== DONE WITH MIGRATION ================ 11229.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42237500 -591.697 832.977 -3.48158 832.977 -663.328 157.379 -3.48158 157.379 -281.892 GPRESSURE: 42237500 -716.865 641.931 75.809 746.901 -597.975 -6.53286 -114.471 52.1467 -191.926 PRESSAVG: 42237500 7.94394 -23.4235 22.2415 -23.4235 24.7197 -2.90084 22.2415 -2.90084 22.628 GPRESSAVG: 42237500 9.08441 -22.0567 21.6272 -22.4528 24.2823 -3.22095 23.1188 -3.28366 21.2999 TIMING: 42237500 CPU: 11230.6, 0.00844944/step Wall: 11230.6, 0.00844944/step, 18.2191 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42237500 1904.4780 10425.9135 6906.6488 85.9990 -67647.4355 -723.7823 0.0000 0.0000 22049.4552 -26998.7231 311.5920 -49048.1784 -26833.1452 311.0200 -512.3055 -502.2554 312078.6933 18.4305 18.2222 PRESSURE: 42238000 -345.204 296.415 217.148 296.415 -521.125 -315.352 217.148 -315.352 -140.495 GPRESSURE: 42238000 -342.366 213.917 123.294 405.889 -422.603 -70.1974 344.899 -325.931 -214.047 PRESSAVG: 42238000 -25.9395 -23.8693 20.4609 -23.8693 5.85853 41.1452 20.4609 41.1452 21.8498 GPRESSAVG: 42238000 -26.8229 -24.0177 19.8755 -23.8513 4.76372 39.5326 20.6674 40.5388 20.5377 TIMING: 42238000 CPU: 11234.8, 0.00844541/step Wall: 11234.8, 0.00844541/step, 18.2092 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42238000 1784.8987 10340.4011 6949.4221 79.3954 -67720.7588 -529.2941 0.0000 0.0000 21953.5851 -27142.3505 310.2372 -49095.9356 -26960.3799 310.3257 -335.6079 -326.3385 312605.1582 0.5896 -0.5072 PRESSURE: 42238500 -283.974 -168.562 -115.643 -168.562 -737.983 144.297 -115.643 144.297 -270.453 GPRESSURE: 42238500 -257.657 -331.774 -206.963 -6.46718 -709.912 324.765 -65.6518 300.91 -302.367 PRESSAVG: 42238500 33.7661 11.7187 47.4518 11.7187 19.017 71.0263 47.4518 71.0263 14.2986 GPRESSAVG: 42238500 32.9193 9.83585 47.2118 14.083 17.5806 70.5036 49.0713 74.4721 14.4008 TIMING: 42238500 CPU: 11239.1, 0.00844228/step Wall: 11239.1, 0.00844228/step, 18.2013 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42238500 1858.4769 10462.6988 6909.7414 83.9578 -67602.3863 -786.7418 0.0000 0.0000 22108.9548 -26965.2984 312.4328 -49074.2532 -26784.4288 310.0800 -430.8035 -423.3124 312408.0599 22.3606 21.6336 LDB: ============= START OF LOAD BALANCING ============== 11243 LDB: ============== END OF LOAD BALANCING =============== 11243 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11243 LDB: ============= START OF LOAD BALANCING ============== 11243.4 LDB: Largest compute 2940 load 0.040231 is 13.5% of average load 0.298742 LDB: Average compute 0.010201 is 3.4% of average load 0.298742 LDB: TIME 11243.4 LOAD: AVG 0.298742 MAX 0.325047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11243.4 LOAD: AVG 0.298742 MAX 0.325047 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11243.4 LOAD: AVG 0.298742 MAX 0.314941 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11243.4 LDB: =============== DONE WITH MIGRATION ================ 11243.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42239000 -256.858 -36.1439 363.613 -36.1439 -558.57 75.1699 363.613 75.1699 -907.874 GPRESSURE: 42239000 -370.592 -135.572 227.631 -39.8937 -371.891 207.112 34.5641 232.79 -857.267 PRESSAVG: 42239000 -27.0922 -9.97233 0.95054 -9.97233 44.6426 28.8885 0.95054 28.8885 -15.3415 GPRESSAVG: 42239000 -26.8197 -9.24988 0.650353 -9.63637 46.1123 30.5416 -1.0221 29.6478 -15.6139 TIMING: 42239000 CPU: 11243.3, 0.00856149/step Wall: 11243.3, 0.00856149/step, 18.4571 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42239000 1884.7667 10269.9669 6865.3628 86.1687 -67877.5544 -657.1380 0.0000 0.0000 22090.8632 -27337.5641 312.1771 -49428.4273 -27159.9673 309.6278 -574.4339 -533.2499 311313.7245 0.7363 1.2262 PRESSURE: 42239500 -553.576 86.4811 44.0905 86.4811 -336.685 78.8725 44.0905 78.8725 -449.755 GPRESSURE: 42239500 -512.344 20.6251 128.983 68.2295 -327.441 166.06 -73.5466 13.7263 -370.774 PRESSAVG: 42239500 7.65148 1.80891 88.7597 1.80891 1.78778 77.8515 88.7597 77.8515 -27.1661 GPRESSAVG: 42239500 7.12069 2.16981 91.7071 2.05866 3.23659 76.5327 89.3112 78.0623 -28.0436 TIMING: 42239500 CPU: 11247.6, 0.00846066/step Wall: 11247.6, 0.00846066/step, 18.2386 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42239500 1885.2984 10431.0522 6862.9954 81.7871 -67693.4176 -662.3049 0.0000 0.0000 21983.0497 -27111.5397 310.6536 -49094.5894 -26942.5503 310.2662 -446.6717 -403.5195 312871.9374 -5.9089 -5.8954 WRITING COORDINATES TO DCD FILE AT STEP 42240000 WRITING COORDINATES TO RESTART FILE AT STEP 42240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42240000 -438.051 -146.237 210.135 -146.237 -134.84 152.261 210.135 152.261 -500.549 GPRESSURE: 42240000 -339.822 -56.1535 121.057 -216.111 -185.032 277.926 159.041 84.8742 -469.805 PRESSAVG: 42240000 5.62928 -19.2042 4.28034 -19.2042 -38.3285 -14.3364 4.28034 -14.3364 23.0932 GPRESSAVG: 42240000 5.64556 -20.3187 2.57042 -18.2738 -37.6072 -14.7316 5.48632 -16.618 21.2509 TIMING: 42240000 CPU: 11251.9, 0.00856383/step Wall: 11251.9, 0.00856383/step, 18.4598 hours remaining, 3832.882812 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: 42240000 1843.5475 10467.9009 6875.7482 89.3215 -67728.6742 -471.8354 0.0000 0.0000 21961.5023 -26962.4892 310.3491 -48923.9914 -26802.9610 311.2461 -357.8130 -331.5532 312223.7088 -3.2020 -3.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42240000 LDB: ============= START OF LOAD BALANCING ============== 11256.6 LDB: ============== END OF LOAD BALANCING =============== 11256.6 LDB: =============== DONE WITH MIGRATION ================ 11256.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11257 LDB: Largest compute 134 load 0.039122 is 12.9% of average load 0.303602 LDB: Average compute 0.010226 is 3.4% of average load 0.303602 LDB: TIME 11257 LOAD: AVG 0.303602 MAX 0.332011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11257 LOAD: AVG 0.303602 MAX 0.332011 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11257 LOAD: AVG 0.303602 MAX 0.320012 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11257 LDB: =============== DONE WITH MIGRATION ================ 11257 Info: useSync: 1 useProxySync: 0 PRESSURE: 42240500 420.006 -136.193 48.408 -136.193 109.923 12.8793 48.408 12.8793 228.468 GPRESSURE: 42240500 476.671 -138.698 -10.0153 -221.89 150.005 -124.938 120.718 -412.629 154.433 PRESSAVG: 42240500 -15.7466 31.4036 -35.3877 31.4036 9.67962 -33.7895 -35.3877 -33.7895 -17.5177 GPRESSAVG: 42240500 -16.1331 32.7312 -36.7767 30.5252 8.29238 -32.685 -34.396 -33.3294 -16.5367 TIMING: 42240500 CPU: 11256.1, 0.00849977/step Wall: 11256.1, 0.00849977/step, 18.3205 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42240500 1869.5851 10415.0846 6892.4457 85.2405 -67671.7525 -600.5978 0.0000 0.0000 21874.1132 -27135.8810 309.1141 -49009.9943 -26968.4982 311.1091 252.7989 260.3696 310085.1137 -7.8615 -8.1258 PRESSURE: 42241000 -572.715 127.694 -170.541 127.694 -299.443 94.5457 -170.541 94.5457 -309.284 GPRESSURE: 42241000 -480.706 157.55 -207.493 99.2776 -306.522 101.374 -47.202 79.4348 -336.188 PRESSAVG: 42241000 38.794 -3.77001 17.8221 -3.77001 16.9235 14.7803 17.8221 14.7803 9.97587 GPRESSAVG: 42241000 39.263 -2.73637 17.4703 -3.44137 17.0454 15.2614 19.5557 13.83 11.7478 TIMING: 42241000 CPU: 11260.4, 0.00854034/step Wall: 11260.4, 0.00854034/step, 18.4068 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42241000 1914.9209 10460.2765 6843.4004 85.3040 -67789.9536 -562.7400 0.0000 0.0000 22147.3033 -26901.4886 312.9747 -49048.7918 -26734.3130 310.5824 -393.8140 -374.4721 312698.5890 21.8978 22.6854 PRESSURE: 42241500 167.662 -452.434 -163.035 -452.434 651.202 -83.8491 -163.035 -83.8491 288.026 GPRESSURE: 42241500 203.232 -533.486 -266.545 -483.704 672.175 -44.3902 -185.202 -102.711 301.283 PRESSAVG: 42241500 -26.0806 -55.0054 -4.07231 -55.0054 -0.735569 9.36234 -4.07231 9.36234 -3.66642 GPRESSAVG: 42241500 -24.6127 -56.1045 -5.5019 -56.2412 -0.667688 7.83676 -5.70866 9.54337 -4.06492 TIMING: 42241500 CPU: 11264.7, 0.00856263/step Wall: 11264.7, 0.00856262/step, 18.4536 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42241500 1836.5633 10392.1329 6890.9826 83.0033 -67820.7258 -477.6063 0.0000 0.0000 21955.3389 -27140.3110 310.2620 -49095.6499 -26967.9130 311.5190 368.9636 392.2298 310431.9130 -10.1609 -9.7818 LDB: ============= START OF LOAD BALANCING ============== 11270.3 LDB: ============== END OF LOAD BALANCING =============== 11270.3 LDB: =============== DONE WITH MIGRATION ================ 11270.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11270.7 LDB: Largest compute 137 load 0.038571 is 12.9% of average load 0.298688 LDB: Average compute 0.010212 is 3.4% of average load 0.298688 LDB: TIME 11270.7 LOAD: AVG 0.298688 MAX 0.325309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11270.7 LOAD: AVG 0.298688 MAX 0.325309 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11270.7 LOAD: AVG 0.298688 MAX 0.314664 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11270.7 LDB: =============== DONE WITH MIGRATION ================ 11270.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42242000 531.48 -160.934 574.664 -160.934 282.691 -30.9037 574.664 -30.9037 599.805 GPRESSURE: 42242000 459.091 -268.15 599.734 -214.996 447.273 -142.318 466.2 -52.3063 516.219 PRESSAVG: 42242000 16.3083 -15.3389 12.2117 -15.3389 6.51729 50.1265 12.2117 50.1265 32.5674 GPRESSAVG: 42242000 15.8336 -14.6032 14.3849 -15.966 8.74187 50.0832 13.2882 52.0861 33.0388 TIMING: 42242000 CPU: 11268.9, 0.00855634/step Wall: 11268.9, 0.00855634/step, 18.4389 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42242000 1898.4546 10348.1862 6904.9214 88.9565 -67683.4389 -448.3584 0.0000 0.0000 21696.3755 -27194.9032 306.6024 -48891.2787 -27027.8300 310.4246 471.3256 474.1943 311411.5888 18.4643 19.2047 PRESSURE: 42242500 296.631 300.301 100.01 300.301 228.638 292.217 100.01 292.217 -118.803 GPRESSURE: 42242500 303.29 100.284 38.299 115.019 276.376 338.511 225.894 387.24 -167.054 PRESSAVG: 42242500 -3.21025 -28.9116 62.5799 -28.9116 64.06 25.5766 62.5799 25.5766 -17.1048 GPRESSAVG: 42242500 -2.09486 -28.8626 64.2636 -28.7646 64.1428 26.7393 62.9704 24.6489 -16.8859 TIMING: 42242500 CPU: 11273.2, 0.00852226/step Wall: 11273.2, 0.00852226/step, 18.3643 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42242500 1920.0922 10368.4315 6865.0479 91.1616 -68127.0507 -371.2857 0.0000 0.0000 21810.5097 -27443.0935 308.2153 -49253.6032 -27265.3147 309.1709 135.4889 137.5374 312428.0854 14.5816 15.0540 PRESSURE: 42243000 -605.043 -348.486 309.66 -348.486 -514.418 -19.921 309.66 -19.921 525.958 GPRESSURE: 42243000 -557.929 -389.461 498.918 -272.148 -342.5 82.2273 84.2061 -318.304 405.294 PRESSAVG: 42243000 -48.6998 -107.904 36.2518 -107.904 -0.974476 8.2821 36.2518 8.2821 10.0507 GPRESSAVG: 42243000 -46.9981 -106.005 35.5476 -106.776 -0.331547 8.4211 36.2066 10.5898 9.67218 TIMING: 42243000 CPU: 11277.5, 0.00851522/step Wall: 11277.5, 0.00851522/step, 18.3479 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42243000 1862.2931 10278.8380 6898.2729 84.4663 -67716.9570 -607.3122 0.0000 0.0000 21958.0940 -27242.3049 310.3009 -49200.3988 -27078.7526 309.1933 -197.8343 -165.0446 312246.4986 -13.2079 -12.5525 PRESSURE: 42243500 -251.433 -199.314 -519.159 -199.314 -221.693 -52.6916 -519.159 -52.6916 -514.734 GPRESSURE: 42243500 -419.929 -152.803 -302.622 -193.345 -165.247 -67.0278 -353.901 -131.154 -342.57 PRESSAVG: 42243500 -31.374 -52.0437 -23.8059 -52.0437 3.6768 34.2594 -23.8059 34.2594 -23.1748 GPRESSAVG: 42243500 -30.2013 -51.5592 -23.2068 -52.2458 4.94117 33.4684 -21.6794 37.5184 -23.4774 TIMING: 42243500 CPU: 11281.7, 0.00846809/step Wall: 11281.7, 0.00846809/step, 18.2452 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42243500 1874.5378 10315.9400 6883.6882 76.4259 -67738.6619 -625.6908 0.0000 0.0000 22021.0773 -27192.6835 311.1910 -49213.7608 -27020.9340 310.7301 -329.2866 -309.2487 310988.1542 -16.9573 -16.2458 LDB: ============= START OF LOAD BALANCING ============== 11283.9 LDB: ============== END OF LOAD BALANCING =============== 11283.9 LDB: =============== DONE WITH MIGRATION ================ 11283.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11284.3 LDB: Largest compute 2951 load 0.040386 is 13.2% of average load 0.304979 LDB: Average compute 0.010211 is 3.3% of average load 0.304979 LDB: TIME 11284.3 LOAD: AVG 0.304979 MAX 0.333244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11284.3 LOAD: AVG 0.304979 MAX 0.333244 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11284.3 LOAD: AVG 0.304979 MAX 0.321429 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11284.3 LDB: =============== DONE WITH MIGRATION ================ 11284.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42244000 -638.931 143.094 -179.383 143.094 -515.599 -146.43 -179.383 -146.43 -74.6513 GPRESSURE: 42244000 -551.356 72.4992 -276.436 15.3544 -473.058 -111.041 -230.209 116.732 -58.8581 PRESSAVG: 42244000 -18.9433 -66.1435 0.0399812 -66.1435 -31.0485 -3.20261 0.0399812 -3.20261 0.0435611 GPRESSAVG: 42244000 -19.2504 -67.089 2.31265 -65.7846 -31.6309 -3.28303 -4.11751 -1.59602 0.786022 TIMING: 42244000 CPU: 11286.1, 0.00873119/step Wall: 11286.1, 0.00873119/step, 18.8109 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42244000 1841.3194 10421.1949 6901.3651 74.5655 -67559.4461 -720.9248 0.0000 0.0000 22045.9132 -26996.0127 311.5419 -49041.9260 -26816.5344 310.3346 -409.7273 -361.0908 312107.4046 -16.6494 -16.6984 PRESSURE: 42244500 -216.705 224.752 344.638 224.752 -78.8394 253.416 344.638 253.416 -181.182 GPRESSURE: 42244500 -113.08 176.39 197.163 207.877 -109.739 149.907 208.034 245.162 -239.22 PRESSAVG: 42244500 7.68247 -25.6741 39.6519 -25.6741 -11.3025 -17.9258 39.6519 -17.9258 15.8282 GPRESSAVG: 42244500 7.43659 -25.5771 40.9386 -26.3651 -12.8254 -16.8623 39.693 -15.9607 14.9471 TIMING: 42244500 CPU: 11290.3, 0.00851547/step Wall: 11290.3, 0.00851547/step, 18.3449 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42244500 1837.8692 10320.4787 6881.7243 81.1272 -67711.4151 -632.5619 0.0000 0.0000 21795.4591 -27427.3185 308.0026 -49222.7776 -27261.7412 309.2027 -158.9088 -154.0130 312857.5975 4.0694 3.1861 WRITING COORDINATES TO DCD FILE AT STEP 42245000 WRITING COORDINATES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42245000 -675.209 89.2478 -99.4768 89.2478 -716.736 -111.898 -99.4768 -111.898 -79.4534 GPRESSURE: 42245000 -480.441 -2.25129 -98.886 -162.831 -602.201 -85.4242 -47.3482 -39.4503 -223.535 PRESSAVG: 42245000 2.59516 -47.2097 66.6282 -47.2097 17.3108 50.2334 66.6282 50.2334 -16.4568 GPRESSAVG: 42245000 1.71635 -49.3593 64.7963 -48.5553 16.7918 49.5332 68.1171 48.7015 -17.403 TIMING: 42245000 CPU: 11294.6, 0.0085439/step Wall: 11294.6, 0.0085439/step, 18.405 hours remaining, 3832.882812 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: 42245000 1826.4871 10271.6586 6886.0678 91.8454 -67643.8328 -613.0258 0.0000 0.0000 21986.9782 -27193.8216 310.7091 -49180.7998 -27010.7596 308.9601 -490.4660 -435.3923 313114.4822 1.1497 0.3684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42245000 LDB: ============= START OF LOAD BALANCING ============== 11297.7 LDB: ============== END OF LOAD BALANCING =============== 11297.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11297.7 LDB: ============= START OF LOAD BALANCING ============== 11298 LDB: Largest compute 2951 load 0.041571 is 14.1% of average load 0.295237 LDB: Average compute 0.010162 is 3.4% of average load 0.295237 LDB: TIME 11298 LOAD: AVG 0.295237 MAX 0.3251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11298 LOAD: AVG 0.295237 MAX 0.3251 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11298 LOAD: AVG 0.295237 MAX 0.310734 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11298 LDB: =============== DONE WITH MIGRATION ================ 11298 Info: useSync: 1 useProxySync: 0 PRESSURE: 42245500 398.009 -110.39 228.992 -110.39 91.957 144.085 228.992 144.085 369.745 GPRESSURE: 42245500 359.559 7.47672 201.513 -63.6644 110.286 91.5011 107.04 140.721 400.641 PRESSAVG: 42245500 44.9994 -66.5302 55.9894 -66.5302 10.2808 -39.9134 55.9894 -39.9134 -6.99639 GPRESSAVG: 42245500 45.5868 -65.8112 58.0104 -63.5834 10.2846 -37.412 58.0181 -41.426 -6.00598 TIMING: 42245500 CPU: 11298.9, 0.00858943/step Wall: 11298.9, 0.00858943/step, 18.5019 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42245500 1876.2484 10241.3048 6897.2330 95.6679 -67803.1577 -455.2427 0.0000 0.0000 21878.3206 -27269.6257 309.1736 -49147.9463 -27099.0309 310.2167 286.5700 290.1619 312385.7569 16.0946 16.6218 PRESSURE: 42246000 -554.67 -114.298 555.143 -114.298 274.217 111.068 555.143 111.068 -276.89 GPRESSURE: 42246000 -431.807 -44.0447 577.273 -38.5919 56.8331 155.615 466.469 113.728 -199.681 PRESSAVG: 42246000 87.7507 -30.7015 35.876 -30.7015 -50.3812 -21.5862 35.876 -21.5862 -0.623682 GPRESSAVG: 42246000 85.5743 -29.7625 35.4888 -32.572 -49.132 -22.0152 35.5236 -20.581 -1.83785 TIMING: 42246000 CPU: 11303.1, 0.0084242/step Wall: 11303.1, 0.0084242/step, 18.1448 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42246000 1864.8416 10255.6691 6892.1089 71.3047 -67775.8296 -542.6962 0.0000 0.0000 21985.9994 -27248.6020 310.6953 -49234.6015 -27081.3846 310.8804 -185.7810 -191.5515 312607.6619 12.2486 11.5348 PRESSURE: 42246500 -569.76 -94.7626 -21.3132 -94.7626 319.96 -170.651 -21.3132 -170.651 -505.882 GPRESSURE: 42246500 -521.969 -36.5081 256.176 56.9532 159.933 -138.205 -100.856 -102.431 -380.798 PRESSAVG: 42246500 57.6715 7.94331 33.8137 7.94331 -67.9392 36.9887 33.8137 36.9887 -5.84497 GPRESSAVG: 42246500 57.7243 6.34356 34.294 8.73168 -70.9325 36.8153 31.9678 36.2136 -4.77002 TIMING: 42246500 CPU: 11307.3, 0.00850269/step Wall: 11307.3, 0.00850269/step, 18.3127 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42246500 1865.3853 10291.8086 6864.4537 75.5553 -67864.5283 -523.8704 0.0000 0.0000 21935.4651 -27355.7307 309.9811 -49291.1958 -27183.6493 308.7797 -251.8938 -247.6112 311150.2988 -5.3709 -5.9927 LDB: ============= START OF LOAD BALANCING ============== 11311.3 LDB: ============== END OF LOAD BALANCING =============== 11311.3 LDB: =============== DONE WITH MIGRATION ================ 11311.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11311.6 LDB: Largest compute 138 load 0.041258 is 13.9% of average load 0.295848 LDB: Average compute 0.010185 is 3.4% of average load 0.295848 LDB: TIME 11311.6 LOAD: AVG 0.295848 MAX 0.326329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11311.6 LOAD: AVG 0.295848 MAX 0.326329 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11311.6 LOAD: AVG 0.295848 MAX 0.311818 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11311.7 LDB: =============== DONE WITH MIGRATION ================ 11311.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42247000 -663.094 -128.068 205.241 -128.068 -551.087 277.15 205.241 277.15 -247.799 GPRESSURE: 42247000 -483.456 -50.2968 135.794 -7.0248 -640.024 195.208 277.929 293.904 -293.722 PRESSAVG: 42247000 62.9414 -11.7922 67.6876 -11.7922 -39.429 -19.5936 67.6876 -19.5936 6.09833 GPRESSAVG: 42247000 62.9938 -11.5156 67.6045 -10.0903 -37.4069 -20.7327 66.699 -21.2632 3.95462 TIMING: 42247000 CPU: 11311.6, 0.00856973/step Wall: 11311.6, 0.00856973/step, 18.4559 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42247000 1949.2629 10471.9144 6857.2080 87.2670 -67848.7828 -674.6586 0.0000 0.0000 21929.3663 -27228.4228 309.8949 -49157.7891 -27043.0367 309.2780 -487.3266 -472.4006 310391.6506 9.8703 9.8472 PRESSURE: 42247500 -247.212 -140.328 7.87752 -140.328 18.4435 -482.15 7.87752 -482.15 445.218 GPRESSURE: 42247500 -24.7976 -66.4435 59.7232 -236.294 43.9343 -384.611 178.812 -254.473 275.506 PRESSAVG: 42247500 7.52046 68.2674 92.0378 68.2674 5.96979 -27.5119 92.0378 -27.5119 1.80876 GPRESSAVG: 42247500 7.40747 68.4307 89.578 65.6056 5.86646 -27.1236 93.9918 -27.4686 1.78814 TIMING: 42247500 CPU: 11315.9, 0.00854272/step Wall: 11315.9, 0.00854272/step, 18.3965 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42247500 1928.1148 10335.2582 6886.6873 85.9115 -67945.7130 -545.7276 0.0000 0.0000 21810.0871 -27445.3817 308.2094 -49255.4688 -27275.6811 309.8746 72.1496 98.2144 309626.8032 5.0997 5.0207 PRESSURE: 42248000 -234.868 -184.123 405.065 -184.123 -148.035 14.711 405.065 14.711 -53.1413 GPRESSURE: 42248000 -133.369 -224.376 616.559 -201.713 -119.738 62.9049 429.366 156.249 -104.368 PRESSAVG: 42248000 21.3434 -9.65408 50.1766 -9.65408 -2.05082 87.6661 50.1766 87.6661 9.08321 GPRESSAVG: 42248000 23.3289 -7.19856 53.0913 -11.0673 -2.60603 87.7051 52.3471 89.2041 8.37709 TIMING: 42248000 CPU: 11320.2, 0.00863983/step Wall: 11320.2, 0.00863983/step, 18.6044 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42248000 1944.2722 10375.6588 6859.1250 93.9027 -67609.8943 -647.0163 0.0000 0.0000 21899.8627 -27084.0891 309.4780 -48983.9519 -26918.0806 309.3099 -145.3482 -119.1583 310791.8588 9.4586 9.7000 LDB: ============= START OF LOAD BALANCING ============== 11325.1 LDB: ============== END OF LOAD BALANCING =============== 11325.1 LDB: =============== DONE WITH MIGRATION ================ 11325.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11325.4 LDB: Largest compute 754 load 0.037363 is 12.6% of average load 0.296777 LDB: Average compute 0.010244 is 3.5% of average load 0.296777 LDB: TIME 11325.4 LOAD: AVG 0.296777 MAX 0.325198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11325.4 LOAD: AVG 0.296777 MAX 0.325198 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11325.4 LOAD: AVG 0.296777 MAX 0.312407 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11325.4 LDB: =============== DONE WITH MIGRATION ================ 11325.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42248500 336.346 -190.178 -531.119 -190.178 -102.469 61.2272 -531.119 61.2272 -109.562 GPRESSURE: 42248500 239.934 -35.6666 -515.346 -29.4999 -1.72847 -11.2554 -500.44 122.716 -52.8409 PRESSAVG: 42248500 16.7503 -5.47345 55.6833 -5.47345 10.9592 -30.0457 55.6833 -30.0457 20.8682 GPRESSAVG: 42248500 16.9022 -6.48498 55.3211 -5.0172 11.4263 -29.8984 53.8268 -28.5072 21.7226 TIMING: 42248500 CPU: 11324.5, 0.00864979/step Wall: 11324.5, 0.00864979/step, 18.6247 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42248500 1903.1677 10520.5059 6910.7147 88.1723 -67722.5566 -537.6823 0.0000 0.0000 21942.7445 -26894.9338 310.0840 -48837.6783 -26726.5234 310.9888 41.4386 61.7884 311080.9966 16.1926 16.6837 PRESSURE: 42249000 490.327 -114.745 192.279 -114.745 163.873 68.9276 192.279 68.9276 -881.716 GPRESSURE: 42249000 352.686 -176.67 387.931 103.289 258.94 63.8526 191.203 67.3153 -760.78 PRESSAVG: 42249000 -56.3506 19.0147 29.1239 19.0147 44.4592 -61.827 29.1239 -61.827 -8.80396 GPRESSAVG: 42249000 -56.0503 17.738 29.6291 17.7152 45.3015 -61.471 31.0466 -61.9526 -9.52443 TIMING: 42249000 CPU: 11328.8, 0.0084589/step Wall: 11328.8, 0.0084589/step, 18.2125 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42249000 1834.5309 10390.6196 6896.9982 85.0020 -67794.3147 -580.0831 0.0000 0.0000 22042.5832 -27124.6640 311.4949 -49167.2472 -26956.1578 310.8431 -75.8386 -49.7181 310786.7949 -6.8985 -6.7577 PRESSURE: 42249500 -278.373 147.502 83.562 147.502 -243.202 -188.043 83.562 -188.043 -274.872 GPRESSURE: 42249500 -166.167 20.045 212.738 48.9024 -202.036 -119.243 159.525 -204.082 -327.712 PRESSAVG: 42249500 -43.2605 18.1081 46.5852 18.1081 51.4671 40.5222 46.5852 40.5222 -29.0704 GPRESSAVG: 42249500 -43.5362 17.5167 47.2661 19.4529 51.1332 41.7056 45.5859 40.6695 -27.9956 TIMING: 42249500 CPU: 11333, 0.00852121/step Wall: 11333, 0.0085212/step, 18.3454 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42249500 1824.1444 10286.9205 6851.0980 74.1054 -67780.0724 -609.1128 0.0000 0.0000 21872.9682 -27479.9487 309.0980 -49352.9169 -27300.5705 308.7030 -265.4825 -231.9719 312284.6904 -6.9546 -6.7995 LDB: ============= START OF LOAD BALANCING ============== 11338.7 LDB: ============== END OF LOAD BALANCING =============== 11338.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11338.7 LDB: ============= START OF LOAD BALANCING ============== 11339 LDB: Largest compute 138 load 0.040832 is 13.8% of average load 0.296818 LDB: Average compute 0.010206 is 3.4% of average load 0.296818 LDB: TIME 11339 LOAD: AVG 0.296818 MAX 0.327141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11339 LOAD: AVG 0.296818 MAX 0.327141 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11339 LOAD: AVG 0.296818 MAX 0.312491 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11339 LDB: =============== DONE WITH MIGRATION ================ 11339 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42250000 WRITING COORDINATES TO RESTART FILE AT STEP 42250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42250000 -3.26324 138.998 50.8452 138.998 -432.124 -131.724 50.8452 -131.724 586.519 GPRESSURE: 42250000 56.3278 59.7885 -23.7792 -2.10103 -390.837 -147.858 -73.4724 -169.067 478.301 PRESSAVG: 42250000 -40.733 -45.9218 19.5325 -45.9218 65.8192 -8.57654 19.5325 -8.57654 12.0042 GPRESSAVG: 42250000 -38.9124 -44.4823 20.1971 -47.0108 66.4476 -9.6865 19.3973 -8.2799 11.7281 TIMING: 42250000 CPU: 11337.3, 0.0085329/step Wall: 11337.3, 0.0085329/step, 18.3694 hours remaining, 3832.882812 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: 42250000 1871.9371 10303.6500 6908.6676 71.8311 -68014.6857 -415.1935 0.0000 0.0000 21889.7553 -27384.0380 309.3352 -49273.7933 -27216.2302 308.3243 50.3773 47.9307 311270.0892 12.3635 13.0878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42250000 PRESSURE: 42250500 -221.131 -81.2147 -2.32287 -81.2147 -119.503 0.881041 -2.32287 0.881041 859.09 GPRESSURE: 42250500 -103.573 168.706 165.151 -179.83 -89.7934 -24.862 -62.7963 113.652 787.25 PRESSAVG: 42250500 -62.7769 -15.6585 21.8053 -15.6585 -0.381217 -29.8734 21.8053 -29.8734 -18.1451 GPRESSAVG: 42250500 -63.2369 -17.1908 20.5674 -14.4275 -0.136277 -29.7674 23.0004 -29.186 -17.601 TIMING: 42250500 CPU: 11341.6, 0.00858291/step Wall: 11341.6, 0.00858291/step, 18.4759 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42250500 1846.7551 10285.5226 6901.1592 78.5213 -67544.1923 -702.3517 0.0000 0.0000 21940.4627 -27194.1231 310.0518 -49134.5858 -27026.1728 309.2451 172.8188 197.9612 311975.2496 -27.1011 -26.9914 PRESSURE: 42251000 147.25 491.774 256.508 491.774 496.794 -302.889 256.508 -302.889 10.5204 GPRESSURE: 42251000 325.624 321.792 409.849 462.715 289.008 -425.55 297.822 -242.037 75.315 PRESSAVG: 42251000 -10.497 -76.5618 -57.5576 -76.5618 -34.7113 -47.7825 -57.5576 -47.7825 26.5627 GPRESSAVG: 42251000 -10.5074 -76.1918 -58.0386 -76.5577 -33.6734 -47.9569 -56.5994 -48.224 25.1157 TIMING: 42251000 CPU: 11345.9, 0.00857743/step Wall: 11345.9, 0.00857743/step, 18.4629 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42251000 1831.5155 10227.7145 6909.5543 87.7783 -67578.7937 -653.5113 0.0000 0.0000 21857.4882 -27318.2542 308.8792 -49175.7424 -27139.9939 309.6084 218.1880 229.9824 311288.9168 -6.2152 -6.3550 PRESSURE: 42251500 421.136 384.948 -154.334 384.948 518.63 -63.3211 -154.334 -63.3211 387.005 GPRESSURE: 42251500 449.043 230.343 -159.632 369.065 516.458 -25.5485 -105.563 -33.5117 378.537 PRESSAVG: 42251500 -25.6147 97.8308 -25.3806 97.8308 -2.59585 -26.7133 -25.3806 -26.7133 21.1614 GPRESSAVG: 42251500 -24.7595 98.8217 -24.645 96.3059 -3.12562 -26.0574 -26.3036 -26.1837 20.8205 TIMING: 42251500 CPU: 11350.2, 0.00858947/step Wall: 11350.2, 0.00858947/step, 18.4876 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42251500 1888.8350 10402.2587 6903.4989 73.8977 -68023.1691 -349.6891 0.0000 0.0000 21839.5607 -27264.8072 308.6259 -49104.3679 -27095.0271 309.4323 442.2573 448.0125 310273.6759 -2.3497 -2.3549 LDB: ============= START OF LOAD BALANCING ============== 11352.4 LDB: ============== END OF LOAD BALANCING =============== 11352.4 LDB: =============== DONE WITH MIGRATION ================ 11352.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11352.8 LDB: Largest compute 2951 load 0.039638 is 13.4% of average load 0.295534 LDB: Average compute 0.010185 is 3.4% of average load 0.295534 LDB: TIME 11352.8 LOAD: AVG 0.295534 MAX 0.328821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11352.8 LOAD: AVG 0.295534 MAX 0.328821 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11352.8 LOAD: AVG 0.295534 MAX 0.311114 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11352.8 LDB: =============== DONE WITH MIGRATION ================ 11352.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42252000 -46.6604 288.033 39.102 288.033 -458.319 -277.55 39.102 -277.55 -180.162 GPRESSURE: 42252000 -36.1429 348.603 60.4412 282.067 -552.971 -208.388 92.2047 53.8 -54.2086 PRESSAVG: 42252000 -66.2605 36.3954 -3.1394 36.3954 49.966 10.5218 -3.1394 10.5218 -33.2416 GPRESSAVG: 42252000 -67.3399 36.0837 -3.52915 38.7575 49.3091 8.43392 -1.42815 11.5572 -34.0693 TIMING: 42252000 CPU: 11354.4, 0.00850062/step Wall: 11354.4, 0.00850062/step, 18.2952 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42252000 1858.2553 10216.9166 6861.1859 73.7781 -67542.7686 -781.6043 0.0000 0.0000 22043.7866 -27270.4503 311.5119 -49314.2370 -27095.5862 309.8259 -228.3806 -214.4410 310690.4287 -16.5120 -17.3667 PRESSURE: 42252500 -448.523 144.517 -118.828 144.517 -239.946 172.589 -118.828 172.589 -430.793 GPRESSURE: 42252500 -463.92 187.525 -66.6481 -72.4414 -105.427 281.935 -19.5671 -41.9848 -547.75 PRESSAVG: 42252500 -3.37281 -5.26136 -31.6883 -5.26136 36.7332 -61.1386 -31.6883 -61.1386 -0.637864 GPRESSAVG: 42252500 -3.44828 -4.84291 -29.6046 -9.48923 37.7414 -61.3589 -32.8528 -61.6363 -1.10505 TIMING: 42252500 CPU: 11358.7, 0.0085535/step Wall: 11358.7, 0.0085535/step, 18.4078 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42252500 1932.3174 10345.9391 6866.2645 79.5037 -67877.0712 -596.8430 0.0000 0.0000 21802.3053 -27447.5843 308.0994 -49249.8896 -27290.9134 309.5906 -373.0874 -372.3659 310235.3179 10.9075 11.0627 PRESSURE: 42253000 161.259 255.62 -29.3222 255.62 -609.144 -210.652 -29.3222 -210.652 -436.597 GPRESSURE: 42253000 27.2908 396.68 -136.541 1.78468 -419.97 -195.6 -42.8709 -193.65 -350.224 PRESSAVG: 42253000 36.388 -3.58466 -32.1778 -3.58466 -6.2827 -26.8913 -32.1778 -26.8913 2.91455 GPRESSAVG: 42253000 35.3027 -3.09151 -35.7006 -1.14585 -6.94032 -29.0988 -28.5022 -27.7813 4.62478 TIMING: 42253000 CPU: 11363.1, 0.00871975/step Wall: 11363.1, 0.00871975/step, 18.7644 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42253000 1906.6221 10418.2629 6932.7046 82.9383 -67842.3184 -609.1697 0.0000 0.0000 21865.5111 -27245.4492 308.9926 -49110.9603 -27084.5726 310.0634 -294.8271 -247.6344 311336.8739 11.0066 10.9957 LDB: ============= START OF LOAD BALANCING ============== 11366.2 LDB: ============== END OF LOAD BALANCING =============== 11366.2 LDB: =============== DONE WITH MIGRATION ================ 11366.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11366.5 LDB: Largest compute 138 load 0.039412 is 13.3% of average load 0.297234 LDB: Average compute 0.010249 is 3.4% of average load 0.297234 LDB: TIME 11366.5 LOAD: AVG 0.297234 MAX 0.324426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11366.5 LOAD: AVG 0.297234 MAX 0.324426 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11366.5 LOAD: AVG 0.297234 MAX 0.313307 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11366.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11366.5 PRESSURE: 42253500 -36.8815 -291.639 62.1472 -291.639 -574.301 -579.201 62.1472 -579.201 -114.605 GPRESSURE: 42253500 -79.2782 -260.778 -9.58631 -183.519 -516.948 -724.94 -15.3653 -524.81 -52.0497 PRESSAVG: 42253500 -46.5497 49.1551 -24.3802 49.1551 19.0965 -66.2752 -24.3802 -66.2752 7.64745 GPRESSAVG: 42253500 -45.3826 48.5961 -21.2678 49.5734 16.33 -64.5792 -27.2663 -66.2174 9.50918 TIMING: 42253500 CPU: 11367.4, 0.00866519/step Wall: 11367.4, 0.00866519/step, 18.6458 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42253500 1921.2039 10377.0199 6938.3132 85.1210 -67672.3980 -634.7811 0.0000 0.0000 22064.8866 -26920.6347 311.8101 -48985.5212 -26750.0167 310.1745 -241.9291 -216.0920 311479.6705 -6.6019 -6.5145 PRESSURE: 42254000 234.95 521.317 -388.725 521.317 638.623 -340.247 -388.725 -340.247 -196.658 GPRESSURE: 42254000 259.855 649.751 -176.709 277.638 720.01 -340.394 -281.836 -167.708 -331.597 PRESSAVG: 42254000 -31.4431 62.5766 34.2335 62.5766 -15.3631 -53.2636 34.2335 -53.2636 -6.59757 GPRESSAVG: 42254000 -31.782 61.1139 34.257 62.5628 -14.484 -51.0582 34.0501 -52.4124 -7.41945 TIMING: 42254000 CPU: 11371.7, 0.00855629/step Wall: 11371.7, 0.00855629/step, 18.4103 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42254000 1840.6113 10514.4471 6903.0795 86.0569 -68079.7263 -305.7462 0.0000 0.0000 21900.9579 -27140.3198 309.4935 -49041.2777 -26970.9420 311.1859 225.6385 216.0895 310380.2891 -17.8013 -17.8951 PRESSURE: 42254500 -293.786 -276.071 0.263304 -276.071 -69.091 -16.7996 0.263304 -16.7996 202.761 GPRESSURE: 42254500 -484.792 -295.734 -95.9715 -322.751 136.902 86.878 -39.307 -9.98382 293.615 PRESSAVG: 42254500 -8.06044 45.9825 -55.6375 45.9825 19.6641 -10.3581 -55.6375 -10.3581 12.374 GPRESSAVG: 42254500 -9.26828 46.4742 -54.4991 48.0813 19.0251 -9.56715 -56.5977 -11.0146 11.9104 TIMING: 42254500 CPU: 11375.9, 0.00852057/step Wall: 11375.9, 0.00852057/step, 18.3323 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42254500 1854.5570 10314.3408 6979.9321 78.3703 -67688.0300 -544.2611 0.0000 0.0000 21963.8053 -27041.2856 310.3816 -49005.0910 -26875.7257 311.1712 -53.3722 -18.0914 312130.9489 7.9925 7.2224 LDB: ============= START OF LOAD BALANCING ============== 11379.9 LDB: ============== END OF LOAD BALANCING =============== 11379.9 LDB: =============== DONE WITH MIGRATION ================ 11379.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11380.2 LDB: Largest compute 952 load 0.039128 is 13.2% of average load 0.295979 LDB: Average compute 0.010213 is 3.5% of average load 0.295979 LDB: TIME 11380.2 LOAD: AVG 0.295979 MAX 0.326537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11380.2 LOAD: AVG 0.295979 MAX 0.326537 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11380.2 LOAD: AVG 0.295979 MAX 0.311818 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11380.2 LDB: =============== DONE WITH MIGRATION ================ 11380.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42255000 -85.9974 139.493 407.278 139.493 -841.252 47.3284 407.278 47.3284 768.147 GPRESSURE: 42255000 -28.2271 112.106 390.1 112.924 -742.128 -24.7481 319.001 17.7827 639.659 PRESSAVG: 42255000 17.7503 33.5202 23.4234 33.5202 31.9123 -18.2834 23.4234 -18.2834 9.34471 GPRESSAVG: 42255000 16.0502 34.5902 21.2343 32.8482 31.5183 -19.0375 23.5754 -15.4575 9.60665 TIMING: 42255000 CPU: 11380.2, 0.00851753/step Wall: 11380.2, 0.00851753/step, 18.3245 hours remaining, 3832.882812 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: 42255000 1869.0738 10271.2510 6889.1992 102.0891 -67615.6092 -780.0094 0.0000 0.0000 21877.7178 -27386.2876 309.1651 -49264.0054 -27217.8707 310.6933 -53.0338 -43.5654 310458.9165 19.6691 19.0584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42255000 WRITING COORDINATES TO DCD FILE AT STEP 42255000 WRITING COORDINATES TO RESTART FILE AT STEP 42255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42255500 337.092 -75.4834 -213.919 -75.4834 29.7246 -202.637 -213.919 -202.637 -0.438128 GPRESSURE: 42255500 419.324 -52.9763 -126.08 -263.207 30.4304 -61.3778 -246.614 -193.767 -41.8997 PRESSAVG: 42255500 -21.6722 0.232183 -81.0363 0.232183 -3.41709 -18.6084 -81.0363 -18.6084 12.4473 GPRESSAVG: 42255500 -21.8599 1.60063 -79.3871 -0.153522 -1.49489 -17.2676 -80.1775 -19.3879 12.2531 TIMING: 42255500 CPU: 11384.5, 0.00863859/step Wall: 11384.5, 0.00863859/step, 18.5838 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42255500 1832.7958 10443.6674 6868.1245 75.6289 -67938.4436 -499.2920 0.0000 0.0000 21800.8038 -27416.7153 308.0782 -49217.5191 -27247.0003 308.8868 122.1261 135.9516 311148.3266 -4.2140 -3.7005 PRESSURE: 42256000 46.9062 -234.654 60.9432 -234.654 -37.3357 -305.549 60.9432 -305.549 -862.377 GPRESSURE: 42256000 11.1941 -219.613 -64.5697 -377.343 -3.8008 -179.513 232.85 -5.77569 -781.123 PRESSAVG: 42256000 -3.32467 -12.9092 -74.8456 -12.9092 83.4807 11.7766 -74.8456 11.7766 4.41926 GPRESSAVG: 42256000 -5.09025 -11.898 -74.4625 -15.4463 83.7165 13.6727 -73.4997 10.5109 3.15485 TIMING: 42256000 CPU: 11388.8, 0.00866957/step Wall: 11388.8, 0.00866957/step, 18.6492 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42256000 1774.0003 10253.4428 6837.6243 97.2420 -67802.3753 -588.0505 0.0000 0.0000 21983.5726 -27444.5438 310.6610 -49428.1164 -27271.9707 309.7569 -284.2687 -257.9099 310473.4520 28.1918 27.2604 LDB: ============= START OF LOAD BALANCING ============== 11393.7 LDB: ============== END OF LOAD BALANCING =============== 11393.7 LDB: =============== DONE WITH MIGRATION ================ 11393.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11394 LDB: Largest compute 138 load 0.039117 is 13.2% of average load 0.296175 LDB: Average compute 0.010199 is 3.4% of average load 0.296175 LDB: TIME 11394 LOAD: AVG 0.296175 MAX 0.325969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11394 LOAD: AVG 0.296175 MAX 0.325969 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11394 LOAD: AVG 0.296175 MAX 0.312195 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11394 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11394 PRESSURE: 42256500 216.477 191.686 -78.5683 191.686 201.28 -26.743 -78.5683 -26.743 208.601 GPRESSURE: 42256500 139.263 70.4003 -31.6103 234.183 224.671 -154.114 -60.2525 212.613 335.293 PRESSAVG: 42256500 1.20752 -9.36787 0.691624 -9.36787 33.7809 0.361059 0.691624 0.361059 -27.3895 GPRESSAVG: 42256500 1.96807 -7.97972 0.829957 -11.166 33.1101 0.412911 -0.337045 1.11712 -27.3958 TIMING: 42256500 CPU: 11393.2, 0.00860662/step Wall: 11393.2, 0.00860662/step, 18.5126 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42256500 1854.0578 10235.4891 6869.8482 96.7360 -67495.4194 -699.6843 0.0000 0.0000 21807.9790 -27330.9935 308.1796 -49138.9725 -27166.1936 309.9526 208.7861 233.0756 311040.2693 2.5330 2.5608 PRESSURE: 42257000 98.2269 224.11 -117.775 224.11 -204.897 -185.623 -117.775 -185.623 676.915 GPRESSURE: 42257000 142.886 135.258 -132.459 172.056 -196.907 110.975 23.3325 -3.78534 639.571 PRESSAVG: 42257000 27.0985 -1.56993 -16.1985 -1.56993 -27.63 12.4976 -16.1985 12.4976 19.6152 GPRESSAVG: 42257000 28.0664 -2.80452 -16.2888 0.830128 -27.9131 14.1388 -16.1419 10.8858 19.7976 TIMING: 42257000 CPU: 11397.4, 0.00854292/step Wall: 11397.4, 0.00854292/step, 18.3744 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42257000 1871.5692 10213.6444 6829.2038 86.1279 -67535.4827 -849.4954 0.0000 0.0000 21745.5991 -27638.8338 307.2980 -49384.4328 -27478.0654 308.4944 190.0818 195.1831 309873.0617 6.3612 6.6503 PRESSURE: 42257500 456.585 344.637 314.277 344.637 264.035 15.9583 314.277 15.9583 354.186 GPRESSURE: 42257500 428.098 352.366 267.959 514.33 241.471 -204.649 460.491 86.4352 441.159 PRESSAVG: 42257500 -0.865904 -64.2099 7.6393 -64.2099 13.1031 -49.8705 7.6393 -49.8705 -2.16181 GPRESSAVG: 42257500 -3.14498 -63.7347 8.72435 -64.716 14.7593 -49.1837 8.85603 -50.3874 -1.65283 TIMING: 42257500 CPU: 11401.7, 0.00855956/step Wall: 11401.7, 0.00855956/step, 18.409 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42257500 1827.9648 10272.4722 6841.0888 82.9012 -67852.8917 -640.0012 0.0000 0.0000 21756.7259 -27711.7399 307.4553 -49468.4658 -27537.2474 306.9376 358.2686 370.2429 309966.6192 3.3585 3.3205 LDB: ============= START OF LOAD BALANCING ============== 11407.3 LDB: ============== END OF LOAD BALANCING =============== 11407.3 LDB: =============== DONE WITH MIGRATION ================ 11407.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11407.7 LDB: Largest compute 138 load 0.040126 is 13.5% of average load 0.297856 LDB: Average compute 0.010246 is 3.4% of average load 0.297856 LDB: TIME 11407.7 LOAD: AVG 0.297856 MAX 0.318103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11407.7 LOAD: AVG 0.297856 MAX 0.318103 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11407.7 LOAD: AVG 0.297856 MAX 0.313679 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11407.7 LDB: =============== DONE WITH MIGRATION ================ 11407.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42258000 73.3984 -370.099 205.02 -370.099 -252.515 38.7986 205.02 38.7986 198.716 GPRESSURE: 42258000 245.971 -154.315 235.101 -226.608 -288.15 61.1963 164.699 130.027 145.477 PRESSAVG: 42258000 -59.9522 -17.9399 -26.2685 -17.9399 -35.065 -43.139 -26.2685 -43.139 23.6729 GPRESSAVG: 42258000 -58.6159 -19.3807 -26.7702 -18.1593 -37.9975 -40.7466 -26.9746 -41.5128 22.4054 TIMING: 42258000 CPU: 11406, 0.0085213/step Wall: 11406, 0.0085213/step, 18.3255 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42258000 1866.4454 10360.7423 6884.5527 83.0725 -67599.9245 -739.8636 0.0000 0.0000 21840.1017 -27304.8736 308.6335 -49144.9753 -27137.8395 308.0192 6.5331 34.4327 311425.9287 -23.7814 -24.7360 PRESSURE: 42258500 -299.364 -114.448 122.896 -114.448 -234.766 -83.0472 122.896 -83.0472 -375.257 GPRESSURE: 42258500 -191.811 -289.27 121.965 -62.1777 -399.269 129.167 113.339 -143.288 -297.32 PRESSAVG: 42258500 -0.35156 24.6003 -6.30032 24.6003 -16.9278 41.0934 -6.30032 41.0934 -36.4832 GPRESSAVG: 42258500 -1.45259 25.7821 -2.83467 24.3666 -17.9858 41.4163 -5.60581 41.4922 -35.5218 TIMING: 42258500 CPU: 11410.2, 0.00845207/step Wall: 11410.2, 0.00845207/step, 18.1755 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42258500 1890.1607 10351.0684 6869.1908 83.0386 -67610.3962 -660.1679 0.0000 0.0000 21959.8351 -27117.2706 310.3255 -49077.1057 -26943.9985 311.3897 -303.1291 -296.1333 311554.8593 -17.9209 -18.3201 PRESSURE: 42259000 567.789 -12.2746 96.9436 -12.2746 -462.768 71.7964 96.9436 71.7964 93.5067 GPRESSURE: 42259000 685.719 126.934 148.727 -22.1631 -366.467 134.064 309.146 -103.069 -8.00678 PRESSAVG: 42259000 -38.5238 -3.22135 -37.5738 -3.22135 34.9808 24.8239 -37.5738 24.8239 1.24134 GPRESSAVG: 42259000 -37.7133 -2.94417 -39.8528 -3.25619 35.8958 24.838 -36.4168 23.2168 1.1151 TIMING: 42259000 CPU: 11414.5, 0.00856015/step Wall: 11414.5, 0.00856015/step, 18.4067 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42259000 1855.4773 10353.1022 6862.2787 68.8508 -67727.5904 -763.0218 0.0000 0.0000 21880.8578 -27470.0454 309.2094 -49350.9032 -27293.5328 309.2411 66.1759 103.7483 310514.0631 -0.7672 -0.2341 PRESSURE: 42259500 -791.855 287.064 -306.578 287.064 8.23474 316.326 -306.578 316.326 -126.531 GPRESSURE: 42259500 -742.123 254.906 -462.366 473.575 -71.1618 341.341 -181.161 329.85 -19.3697 PRESSAVG: 42259500 11.1315 32.3437 -35.0403 32.3437 -12.6904 16.337 -35.0403 16.337 17.6942 GPRESSAVG: 42259500 12.7012 30.4039 -35.344 31.4501 -13.7559 15.3587 -34.6133 16.6648 16.7246 TIMING: 42259500 CPU: 11418.7, 0.00849332/step Wall: 11418.7, 0.00849332/step, 18.2618 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42259500 1867.3143 10186.4048 6891.6704 77.6372 -67900.1789 -700.2921 0.0000 0.0000 21770.7659 -27806.6784 307.6537 -49577.4443 -27624.8308 307.3375 -303.3838 -277.5516 310822.8375 5.3784 5.2233 LDB: ============= START OF LOAD BALANCING ============== 11420.9 LDB: ============== END OF LOAD BALANCING =============== 11420.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11421 LDB: ============= START OF LOAD BALANCING ============== 11421.3 LDB: Largest compute 952 load 0.038481 is 12.9% of average load 0.297539 LDB: Average compute 0.010228 is 3.4% of average load 0.297539 LDB: TIME 11421.3 LOAD: AVG 0.297539 MAX 0.317578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11421.3 LOAD: AVG 0.297539 MAX 0.317578 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11421.3 LOAD: AVG 0.297539 MAX 0.31362 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11421.3 LDB: =============== DONE WITH MIGRATION ================ 11421.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42260000 WRITING COORDINATES TO RESTART FILE AT STEP 42260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42260000 107.985 351.609 274.285 351.609 -257.908 121.136 274.285 121.136 -53.8776 GPRESSURE: 42260000 147.05 178.996 199.041 368.875 -380.307 210.448 208.474 14.6683 61.6793 PRESSAVG: 42260000 -13.9778 34.6754 1.56858 34.6754 39.0553 39.2662 1.56858 39.2662 3.33191 GPRESSAVG: 42260000 -14.988 37.1788 3.43843 33.3589 41.9199 38.0417 0.0695095 40.8254 4.77451 TIMING: 42260000 CPU: 11423, 0.00859223/step Wall: 11423, 0.00859223/step, 18.4733 hours remaining, 3832.882812 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: 42260000 1825.0574 10319.9961 6869.2304 85.1625 -67583.0590 -706.6486 0.0000 0.0000 21817.9222 -27372.3390 308.3201 -49190.2612 -27208.8183 307.6611 -67.9334 -57.1926 312561.6786 9.4698 10.5688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42260000 PRESSURE: 42260500 287.782 102.82 -408.587 102.82 166.65 3.53053 -408.587 3.53053 553.399 GPRESSURE: 42260500 445.573 -63.2622 -244.259 -102.566 91.3234 -131.5 -338.386 13.0184 577.162 PRESSAVG: 42260500 -22.651 -0.340665 -35.8907 -0.340665 -21.4852 1.5481 -35.8907 1.5481 4.35779 GPRESSAVG: 42260500 -19.117 -0.644756 -34.505 -2.61808 -21.493 0.373254 -36.7582 4.49418 5.30895 TIMING: 42260500 CPU: 11427.3, 0.00850958/step Wall: 11427.3, 0.00850958/step, 18.2944 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42260500 1856.9681 10309.9516 6803.0732 74.5176 -67935.0317 -535.3173 0.0000 0.0000 21674.7873 -27751.0512 306.2974 -49425.8385 -27578.6770 308.6413 335.9436 371.3525 309881.6371 -13.2595 -11.7670 PRESSURE: 42261000 181.005 -23.6951 -52.9296 -23.6951 556.189 -57.9562 -52.9296 -57.9562 270.591 GPRESSURE: 42261000 245.97 -77.4312 105.022 111.57 544.646 -86.7801 -95.9815 168.729 227.689 PRESSAVG: 42261000 -31.4579 45.6305 -32.5475 45.6305 18.5274 26.3263 -32.5475 26.3263 -0.182918 GPRESSAVG: 42261000 -34.1084 46.8145 -33.2754 46.8017 16.6512 27.3949 -33.0723 25.9454 -0.679503 TIMING: 42261000 CPU: 11431.5, 0.00847897/step Wall: 11431.5, 0.00847897/step, 18.2274 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42261000 1896.9173 10363.5818 6847.1168 84.6930 -67980.0789 -493.6514 0.0000 0.0000 21879.6334 -27401.7879 309.1921 -49281.4213 -27234.6479 308.7808 335.9286 339.4350 310239.3882 -4.3711 -6.0456 LDB: ============= START OF LOAD BALANCING ============== 11434.6 LDB: ============== END OF LOAD BALANCING =============== 11434.6 LDB: =============== DONE WITH MIGRATION ================ 11434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11434.9 LDB: Largest compute 952 load 0.038983 is 13.1% of average load 0.297973 LDB: Average compute 0.010268 is 3.4% of average load 0.297973 LDB: TIME 11434.9 LOAD: AVG 0.297973 MAX 0.325344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11435 LOAD: AVG 0.297973 MAX 0.325344 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11435 LOAD: AVG 0.297973 MAX 0.314128 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11435 LDB: =============== DONE WITH MIGRATION ================ 11435 Info: useSync: 1 useProxySync: 0 PRESSURE: 42261500 -206.605 282.264 104.272 282.264 -146.512 -186.335 104.272 -186.335 -680.738 GPRESSURE: 42261500 -263.128 340.644 115.173 112.426 -46.1504 -275.81 -38.9907 -155.381 -617.102 PRESSAVG: 42261500 13.3604 2.01249 -8.72888 2.01249 4.10832 30.6324 -8.72888 30.6324 -3.00241 GPRESSAVG: 42261500 12.274 1.58484 -8.0356 0.351233 4.01326 30.4214 -9.30897 31.6986 -2.76939 TIMING: 42261500 CPU: 11435.8, 0.00855421/step Wall: 11435.8, 0.00855421/step, 18.388 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42261500 1895.4135 10397.5916 6851.0141 78.5981 -67833.7012 -681.6019 0.0000 0.0000 21926.3673 -27366.3186 309.8526 -49292.6859 -27197.3091 310.0593 -344.6184 -308.7935 309824.3311 4.8221 4.5060 PRESSURE: 42262000 -176.018 184.779 249.71 184.779 -989.173 302.237 249.71 302.237 342.257 GPRESSURE: 42262000 -347.744 28.8542 126.085 79.6122 -700.036 203.894 211.446 363.844 263.514 PRESSAVG: 42262000 26.2854 -36.0963 -20.5607 -36.0963 -17.3526 4.73553 -20.5607 4.73553 -15.7462 GPRESSAVG: 42262000 24.6064 -37.3907 -20.6715 -35.7283 -17.4372 5.32335 -20.5366 5.54257 -15.6191 TIMING: 42262000 CPU: 11440, 0.00851591/step Wall: 11440, 0.00851591/step, 18.3045 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42262000 1857.5623 10329.7056 6831.2393 83.1484 -67605.2325 -716.8367 0.0000 0.0000 22031.2514 -27189.1621 311.3347 -49220.4135 -27013.9473 309.6998 -274.3112 -261.4220 312478.6100 -2.2711 -2.8166 PRESSURE: 42262500 453.237 -319.439 -23.9748 -319.439 499.73 445.687 -23.9748 445.687 32.4489 GPRESSURE: 42262500 557.488 -288.026 -88.091 -321.337 544.825 414.351 33.8863 296.86 -116.388 PRESSAVG: 42262500 21.3346 -21.8329 88.4574 -21.8329 39.3326 0.771306 88.4574 0.771306 38.7948 GPRESSAVG: 42262500 23.3158 -19.5398 89.5128 -23.311 39.5118 1.28168 87.1557 -1.08152 38.3757 TIMING: 42262500 CPU: 11444.3, 0.00852036/step Wall: 11444.3, 0.00852036/step, 18.3129 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42262500 1890.5788 10446.9822 6859.6614 91.2485 -67968.0224 -521.7715 0.0000 0.0000 22103.0436 -27098.2794 312.3493 -49201.3230 -26928.2183 310.8611 328.4722 328.6414 309507.0222 33.1540 33.7344 LDB: ============= START OF LOAD BALANCING ============== 11448.2 LDB: ============== END OF LOAD BALANCING =============== 11448.2 LDB: =============== DONE WITH MIGRATION ================ 11448.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11448.6 LDB: Largest compute 143 load 0.038273 is 12.7% of average load 0.300541 LDB: Average compute 0.010248 is 3.4% of average load 0.300541 LDB: TIME 11448.6 LOAD: AVG 0.300541 MAX 0.326251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11448.6 LOAD: AVG 0.300541 MAX 0.326251 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11448.6 LOAD: AVG 0.300541 MAX 0.316696 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11448.6 LDB: =============== DONE WITH MIGRATION ================ 11448.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42263000 -169.496 27.024 277.631 27.024 -677.681 -396.5 277.631 -396.5 201.544 GPRESSURE: 42263000 -126.538 28.5726 289.676 -79.7448 -618.471 -227.59 416.033 -285.4 122.228 PRESSAVG: 42263000 26.1457 -16.6864 47.7012 -16.6864 -0.906166 -17.8396 47.7012 -17.8396 5.74007 GPRESSAVG: 42263000 22.5409 -17.5692 47.5545 -15.4195 -0.932592 -17.0997 48.1709 -15.3816 7.68518 TIMING: 42263000 CPU: 11448.6, 0.00855544/step Wall: 11448.6, 0.00855544/step, 18.3871 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42263000 1928.2738 10361.0792 6874.4105 91.4116 -67726.9929 -757.5727 0.0000 0.0000 22083.6100 -27145.7804 312.0746 -49229.3905 -26972.2069 310.7320 -215.2109 -207.5935 309796.0549 10.3265 9.7645 PRESSURE: 42263500 -99.7431 9.37191 -182.735 9.37191 -174.927 395.236 -182.735 395.236 -335.471 GPRESSURE: 42263500 -91.1735 -51.3187 -52.4664 -64.1711 -182.039 404.536 -257.204 515.467 -319.992 PRESSAVG: 42263500 17.7837 -25.5409 36.8761 -25.5409 -42.209 -32.1743 36.8761 -32.1743 -19.0986 GPRESSAVG: 42263500 19.8443 -26.953 36.3665 -25.0456 -42.5091 -34.5107 34.5311 -32.8989 -19.5718 TIMING: 42263500 CPU: 11452.9, 0.00854533/step Wall: 11452.9, 0.00854533/step, 18.3642 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42263500 1883.6715 10416.7032 6829.5696 84.2602 -67581.8562 -752.8316 0.0000 0.0000 22099.1815 -27021.3019 312.2947 -49120.4833 -26851.5613 311.1409 -203.3801 -197.7348 311698.0071 -14.5080 -14.0789 PRESSURE: 42264000 424.261 126.137 -165.718 126.137 381.927 53.5987 -165.718 53.5987 -955.13 GPRESSURE: 42264000 454.403 75.3629 -42.7879 104.337 355.531 77.0085 -127.829 103.388 -894.419 PRESSAVG: 42264000 -11.1238 32.1372 12.4192 32.1372 1.94946 -42.8845 12.4192 -42.8845 -19.8316 GPRESSAVG: 42264000 -10.4446 32.0167 10.0405 30.0962 5.23775 -42.1113 15.9643 -44.6765 -20.8425 TIMING: 42264000 CPU: 11457.1, 0.00846125/step Wall: 11457.1, 0.00846125/step, 18.1823 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42264000 1867.1824 10250.5532 6841.3407 81.6085 -67520.0507 -736.0852 0.0000 0.0000 22152.8758 -27062.5753 313.0535 -49215.4511 -26886.6514 311.3348 -49.6472 -28.1617 310635.8849 -9.6687 -8.6831 LDB: ============= START OF LOAD BALANCING ============== 11461.9 LDB: ============== END OF LOAD BALANCING =============== 11461.9 LDB: =============== DONE WITH MIGRATION ================ 11461.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11462.2 LDB: Largest compute 3055 load 0.039690 is 13.4% of average load 0.295942 LDB: Average compute 0.010194 is 3.4% of average load 0.295942 LDB: TIME 11462.2 LOAD: AVG 0.295942 MAX 0.320628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11462.2 LOAD: AVG 0.295942 MAX 0.320628 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11462.2 LOAD: AVG 0.295942 MAX 0.311699 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11462.2 LDB: =============== DONE WITH MIGRATION ================ 11462.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42264500 -534.29 8.56702 -219.406 8.56702 24.9348 -241.934 -219.406 -241.934 247.943 GPRESSURE: 42264500 -610.522 48.5648 -130.388 -233.722 42.3072 -351.901 -168.729 4.68255 339.521 PRESSAVG: 42264500 -37.5406 -26.9171 -22.8302 -26.9171 29.1599 -47.1438 -22.8302 -47.1438 11.1402 GPRESSAVG: 42264500 -37.7824 -24.5608 -23.482 -26.3209 28.3402 -46.4559 -22.0157 -47.5536 12.2669 TIMING: 42264500 CPU: 11461.3, 0.00850508/step Wall: 11461.3, 0.00850508/step, 18.2753 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42264500 1854.4840 10387.1112 6917.3804 80.3917 -67596.0983 -613.5030 0.0000 0.0000 22216.2079 -26754.0260 313.9485 -48970.2339 -26583.3871 311.0495 -87.1373 -76.2312 312861.0275 0.9198 0.9415 WRITING COORDINATES TO DCD FILE AT STEP 42265000 WRITING COORDINATES TO RESTART FILE AT STEP 42265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42265000 117.583 -146.685 -429.719 -146.685 -327.252 388.115 -429.719 388.115 534.676 GPRESSURE: 42265000 201.502 -281.3 -398.222 -130.693 -287.686 459.362 -550.157 275.531 475.631 PRESSAVG: 42265000 -2.4652 -33.1918 -11.5298 -33.1918 1.72006 44.4298 -11.5298 44.4298 18.7633 GPRESSAVG: 42265000 -1.14136 -32.9733 -10.081 -33.0213 -0.023684 46.4083 -9.00678 45.3192 19.7023 TIMING: 42265000 CPU: 11465.6, 0.00848222/step Wall: 11465.6, 0.00848222/step, 18.225 hours remaining, 3832.882812 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: 42265000 1862.1480 10222.7604 6871.9738 82.5186 -67754.7955 -368.7455 0.0000 0.0000 22069.6364 -27014.5037 311.8772 -49084.1402 -26833.4708 311.9523 108.3358 129.8156 312466.1603 6.0060 6.1791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42265000 PRESSURE: 42265500 -350.476 -205.648 93.7196 -205.648 192.463 -373.196 93.7196 -373.196 -408.201 GPRESSURE: 42265500 -300.061 -144.619 74.808 -396.782 186.55 -251.353 107.81 -457.723 -480.277 PRESSAVG: 42265500 37.0502 -31.0102 -2.52873 -31.0102 -59.2995 -12.4169 -2.52873 -12.4169 -22.0733 GPRESSAVG: 42265500 35.5155 -31.9644 -3.98045 -31.4527 -58.7513 -12.7307 -4.49362 -10.6912 -22.2923 TIMING: 42265500 CPU: 11469.8, 0.00846301/step Wall: 11469.8, 0.00846301/step, 18.1825 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42265500 1840.8812 10447.3214 6851.2027 78.3567 -67561.1859 -616.6972 0.0000 0.0000 21864.1260 -27095.9950 308.9730 -48960.1210 -26940.6275 310.3706 -188.7376 -197.9292 311914.2693 -14.7742 -15.1760 LDB: ============= START OF LOAD BALANCING ============== 11475.4 LDB: ============== END OF LOAD BALANCING =============== 11475.4 LDB: =============== DONE WITH MIGRATION ================ 11475.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11475.8 LDB: Largest compute 143 load 0.039288 is 13.2% of average load 0.297918 LDB: Average compute 0.010234 is 3.4% of average load 0.297918 LDB: TIME 11475.8 LOAD: AVG 0.297918 MAX 0.322912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11475.8 LOAD: AVG 0.297918 MAX 0.322912 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11475.8 LOAD: AVG 0.297918 MAX 0.314131 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11475.8 LDB: =============== DONE WITH MIGRATION ================ 11475.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42266000 208.513 -33.9018 -307.515 -33.9018 -368.108 -191.68 -307.515 -191.68 301.411 GPRESSURE: 42266000 157.249 -88.0265 -385.341 -66.9479 -287.818 8.02278 -218.835 50.2726 338.774 PRESSAVG: 42266000 54.7803 -58.3837 -32.0617 -58.3837 73.2533 -6.24013 -32.0617 -6.24013 -10.3532 GPRESSAVG: 42266000 53.6503 -58.0281 -32.416 -58.7693 74.3232 -5.06034 -30.5208 -6.52392 -11.1324 TIMING: 42266000 CPU: 11474.1, 0.00853877/step Wall: 11474.1, 0.00853876/step, 18.3441 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42266000 1873.0866 10260.3818 6886.5325 76.3173 -67762.5902 -592.7010 0.0000 0.0000 21958.3143 -27300.6588 310.3040 -49258.9731 -27135.8647 310.3997 47.2721 69.4016 311919.8889 39.2268 38.9470 PRESSURE: 42266500 -129.37 113.545 248.5 113.545 -215.404 187.242 248.5 187.242 -297.345 GPRESSURE: 42266500 -51.6557 117.247 162.215 -147.225 -292.298 164.572 219.389 105.93 -258.576 PRESSAVG: 42266500 -42.3455 31.3411 -11.809 31.3411 -0.0535157 -21.7596 -11.809 -21.7596 -3.75742 GPRESSAVG: 42266500 -41.0953 29.9289 -12.938 32.0054 0.575759 -22.3853 -13.3207 -21.0199 -2.76171 TIMING: 42266500 CPU: 11478.3, 0.00848486/step Wall: 11478.3, 0.00848486/step, 18.2271 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42266500 1852.8903 10397.1955 6816.0358 83.5217 -67640.4783 -598.8495 0.0000 0.0000 22033.5202 -27056.1642 311.3668 -49089.6844 -26888.3138 309.8935 -214.0396 -200.8431 311168.2381 -15.3855 -14.4271 PRESSURE: 42267000 300.724 172.133 336.953 172.133 256.54 4.43026 336.953 4.43026 595.315 GPRESSURE: 42267000 280.861 329.201 426.157 239.721 395.867 7.21472 379.548 -182.263 491.125 PRESSAVG: 42267000 -64.7361 76.1798 -38.9634 76.1798 36.4455 -31.9824 -38.9634 -31.9824 -11.2375 GPRESSAVG: 42267000 -63.761 76.3954 -39.3886 78.1026 37.9483 -30.3318 -38.2678 -34.924 -12.3809 TIMING: 42267000 CPU: 11482.5, 0.00845497/step Wall: 11482.5, 0.00845497/step, 18.1617 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42267000 1878.6031 10479.7149 6841.5487 70.2127 -67962.0690 -397.2190 0.0000 0.0000 21976.8338 -27112.3748 310.5657 -49089.2086 -26933.2918 310.2143 384.1931 389.2843 311627.6415 -13.1760 -12.7312 PRESSURE: 42267500 -96.2343 -283.131 -306.87 -283.131 27.574 -112.725 -306.87 -112.725 113.342 GPRESSURE: 42267500 -186.724 -315.848 -383.995 -426.197 141.495 -107.581 -97.95 -22.8085 213.764 PRESSAVG: 42267500 -78.9558 21.6277 -44.523 21.6277 80.5594 -21.2023 -44.523 -21.2023 16.2659 GPRESSAVG: 42267500 -78.6127 21.4813 -45.5273 22.3109 81.1006 -22.1922 -44.1079 -18.8067 17.7738 TIMING: 42267500 CPU: 11486.8, 0.00851029/step Wall: 11486.8, 0.00851029/step, 18.2794 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42267500 1857.1322 10313.9468 6897.6643 78.3860 -67836.4211 -622.7195 0.0000 0.0000 21969.4577 -27342.5536 310.4615 -49312.0113 -27164.4585 310.9468 14.8939 56.1783 309278.8927 5.9565 6.7539 LDB: ============= START OF LOAD BALANCING ============== 11489 LDB: ============== END OF LOAD BALANCING =============== 11489 LDB: =============== DONE WITH MIGRATION ================ 11489 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11489.4 LDB: Largest compute 134 load 0.041128 is 13.8% of average load 0.297617 LDB: Average compute 0.010266 is 3.4% of average load 0.297617 LDB: TIME 11489.4 LOAD: AVG 0.297617 MAX 0.322109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11489.4 LOAD: AVG 0.297617 MAX 0.322109 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11489.4 LOAD: AVG 0.297617 MAX 0.313566 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11489.4 LDB: =============== DONE WITH MIGRATION ================ 11489.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42268000 3.48986 -115.761 213.16 -115.761 541.113 178.441 213.16 178.441 109.641 GPRESSURE: 42268000 73.5656 -188.745 255.03 -269.219 434.402 41.1441 196.031 203.808 199.744 PRESSAVG: 42268000 16.1736 3.54669 0.830183 3.54669 32.913 -78.4455 0.830183 -78.4455 17.9584 GPRESSAVG: 42268000 17.0818 3.28201 0.885906 4.72084 32.459 -76.8761 2.6288 -78.4681 16.9998 TIMING: 42268000 CPU: 11491.1, 0.00849508/step Wall: 11491.1, 0.00849508/step, 18.2455 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42268000 1867.7038 10444.0947 6829.4106 84.7253 -67881.8556 -492.7609 0.0000 0.0000 22053.7924 -27094.8897 311.6533 -49148.6821 -26926.1921 310.7196 218.0815 235.9039 311473.3221 22.3483 22.1802 PRESSURE: 42268500 435.974 -303.134 -136.31 -303.134 189.982 22.4392 -136.31 22.4392 594.256 GPRESSURE: 42268500 353.636 -395.03 -196.521 -153.113 317.635 44.4547 -113.471 94.6051 594.674 PRESSAVG: 42268500 26.0771 5.14052 16.2098 5.14052 21.7683 -0.49399 16.2098 -0.49399 -0.704063 GPRESSAVG: 42268500 26.3167 5.58038 12.8397 5.56598 22.3023 -1.07739 15.9665 -1.2398 -1.6766 TIMING: 42268500 CPU: 11495.3, 0.00850957/step Wall: 11495.3, 0.00850957/step, 18.2755 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42268500 1906.8792 10318.7253 6885.7448 85.1645 -67588.6708 -556.4221 0.0000 0.0000 21824.2967 -27124.2825 308.4102 -48948.5792 -26956.4035 311.3048 406.7374 421.9819 311375.0318 15.7138 15.6475 PRESSURE: 42269000 443.856 -134.097 -149.456 -134.097 -17.0367 157.621 -149.456 157.621 -101.818 GPRESSURE: 42269000 372.52 49.8904 -139.305 -109.967 -77.9953 153.173 -214.374 203.074 9.76861 PRESSAVG: 42269000 38.1336 -1.86 -60.5738 -1.86 26.8674 41.6824 -60.5738 41.6824 21.3182 GPRESSAVG: 42269000 39.1502 -3.88499 -60.0203 -1.41763 27.7814 43.0618 -59.2937 41.98 22.7057 TIMING: 42269000 CPU: 11499.6, 0.00853409/step Wall: 11499.6, 0.00853409/step, 18.327 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42269000 1906.7363 10357.2927 6842.3258 95.0984 -67622.7448 -555.1519 0.0000 0.0000 21957.0336 -27019.4098 310.2859 -48976.4434 -26845.6809 311.0697 108.3340 101.4312 309996.7831 28.7731 29.8791 LDB: ============= START OF LOAD BALANCING ============== 11502.7 LDB: ============== END OF LOAD BALANCING =============== 11502.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11502.7 LDB: ============= START OF LOAD BALANCING ============== 11503 LDB: Largest compute 134 load 0.040220 is 13.5% of average load 0.296962 LDB: Average compute 0.010229 is 3.4% of average load 0.296962 LDB: TIME 11503 LOAD: AVG 0.296962 MAX 0.320249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11503 LOAD: AVG 0.296962 MAX 0.320249 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11503 LOAD: AVG 0.296962 MAX 0.312873 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11503 LDB: =============== DONE WITH MIGRATION ================ 11503 Info: useSync: 1 useProxySync: 0 PRESSURE: 42269500 -448.278 76.4779 -96.2627 76.4779 -128.997 335.05 -96.2627 335.05 46.6002 GPRESSURE: 42269500 -362.405 226.373 47.3095 -16.0503 9.63427 280.182 -353.27 176.443 -79.427 PRESSAVG: 42269500 -5.67272 2.62168 -78.8288 2.62168 35.8251 -30.7588 -78.8288 -30.7588 10.4939 GPRESSAVG: 42269500 -7.33177 2.72444 -78.9308 4.49462 38.9342 -31.9643 -80.239 -33.0544 8.80821 TIMING: 42269500 CPU: 11503.9, 0.00858517/step Wall: 11503.9, 0.00858517/step, 18.4355 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42269500 1952.0609 10368.2811 6851.5715 86.3794 -67338.6317 -634.8018 0.0000 0.0000 22049.4305 -26665.7100 311.5916 -48715.1405 -26499.7860 313.4218 -176.8918 -144.0661 312404.8515 13.5488 13.4702 WRITING COORDINATES TO DCD FILE AT STEP 42270000 WRITING COORDINATES TO RESTART FILE AT STEP 42270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42270000 147.308 -48.9305 124.518 -48.9305 -201.979 -189.223 124.518 -189.223 216.788 GPRESSURE: 42270000 85.682 -53.9576 86.8312 21.0513 -107.161 -140.572 -0.814725 -109.525 220.996 PRESSAVG: 42270000 45.676 -65.4789 -18.4129 -65.4789 68.7101 17.8857 -18.4129 17.8857 -24.8761 GPRESSAVG: 42270000 43.7463 -64.0997 -19.3959 -65.0312 67.8248 17.5878 -17.0407 20.93 -23.0788 TIMING: 42270000 CPU: 11508.1, 0.00843848/step Wall: 11508.1, 0.00843848/step, 18.1193 hours remaining, 3832.882812 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: 42270000 1906.1780 10274.7377 6876.0458 78.9210 -67840.4195 -567.0358 0.0000 0.0000 22204.0991 -27067.4738 313.7773 -49271.5729 -26890.0093 312.5194 54.0389 66.5054 309826.0282 29.8367 29.4974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42270000 PRESSURE: 42270500 112.987 157.58 189.786 157.58 -63.8548 121.904 189.786 121.904 128.524 GPRESSURE: 42270500 257.558 221.587 294.121 163.87 -167.518 133.3 90.5688 -30.5666 189.222 PRESSAVG: 42270500 38.3787 -1.18418 -23.2859 -1.18418 -0.0561792 0.916033 -23.2859 0.916033 3.84426 GPRESSAVG: 42270500 37.2057 -1.18423 -23.6745 -1.6272 0.392801 -0.753726 -23.5207 -0.0119993 2.98876 TIMING: 42270500 CPU: 11512.3, 0.00852405/step Wall: 11512.3, 0.00852405/step, 18.3018 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42270500 1851.7012 10416.5537 6846.0367 86.3762 -67744.3072 -526.9536 0.0000 0.0000 21945.6222 -27124.9709 310.1247 -49070.5931 -26951.6312 310.3158 59.2187 93.0874 310486.1103 14.0556 13.5291 LDB: ============= START OF LOAD BALANCING ============== 11516.3 LDB: ============== END OF LOAD BALANCING =============== 11516.3 LDB: =============== DONE WITH MIGRATION ================ 11516.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11516.6 LDB: Largest compute 138 load 0.039877 is 13.4% of average load 0.298436 LDB: Average compute 0.010242 is 3.4% of average load 0.298436 LDB: TIME 11516.6 LOAD: AVG 0.298436 MAX 0.334434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11516.6 LOAD: AVG 0.298436 MAX 0.334434 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11516.6 LOAD: AVG 0.298436 MAX 0.314651 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11516.6 LDB: =============== DONE WITH MIGRATION ================ 11516.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42271000 456.031 110.803 242.321 110.803 317.797 46.7865 242.321 46.7865 289.623 GPRESSURE: 42271000 623.185 70.3125 504.84 28.3893 331.196 69.3934 -16.4631 60.9024 261.68 PRESSAVG: 42271000 11.3013 -41.5823 13.8568 -41.5823 6.89765 -6.70489 13.8568 -6.70489 30.8352 GPRESSAVG: 42271000 13.074 -41.1392 16.0952 -41.8842 6.26706 -7.12455 14.8881 -3.35126 29.46 TIMING: 42271000 CPU: 11516.6, 0.00854321/step Wall: 11516.6, 0.00854321/step, 18.3418 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42271000 1864.3840 10328.3793 6918.0892 86.8947 -67962.0093 -431.0583 0.0000 0.0000 22097.9492 -27097.3712 312.2773 -49195.3203 -26919.3078 311.6361 354.4836 405.3534 310326.4621 16.3447 16.2670 PRESSURE: 42271500 -231.868 59.8548 -748.858 59.8548 58.0434 -238.93 -748.858 -238.93 37.1929 GPRESSURE: 42271500 -289.304 -152.74 -447.595 -41.1477 202.633 -240.703 -631.008 -320.425 -1.95142 PRESSAVG: 42271500 -34.5447 -8.66821 2.97252 -8.66821 39.9932 -4.59374 2.97252 -4.59374 -1.16239 GPRESSAVG: 42271500 -36.76 -8.41275 2.79958 -8.61233 40.0271 -5.29061 5.48028 -5.01928 -1.08675 TIMING: 42271500 CPU: 11520.8, 0.00843849/step Wall: 11520.8, 0.00843849/step, 18.1158 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42271500 1832.5353 10330.0227 6854.2646 88.6956 -67543.8449 -581.9088 0.0000 0.0000 21869.2919 -27150.9436 309.0460 -49020.2356 -26981.2508 310.1753 -45.5440 -29.5409 311142.7762 1.4287 0.7268 PRESSURE: 42272000 -442.863 -229.074 -31.6263 -229.074 -508.329 104.656 -31.6263 104.656 16.3567 GPRESSURE: 42272000 -358.688 -77.5788 -47.6292 3.7488 -528.935 71.3343 114.789 119.07 54.4533 PRESSAVG: 42272000 -61.6479 -8.42549 -38.8297 -8.42549 52.9362 25.2232 -38.8297 25.2232 -6.11475 GPRESSAVG: 42272000 -61.8644 -6.1153 -40.0844 -8.31078 52.4281 24.2548 -38.5822 26.8345 -7.44085 TIMING: 42272000 CPU: 11525.1, 0.00849209/step Wall: 11525.1, 0.00849209/step, 18.2297 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42272000 1873.2818 10348.6788 6835.5975 89.9808 -67331.2476 -829.8692 0.0000 0.0000 22036.3027 -26977.2751 311.4061 -49013.5778 -26806.4885 310.7266 -311.6117 -277.7234 311859.1366 -4.9422 -5.6257 LDB: ============= START OF LOAD BALANCING ============== 11529.9 LDB: ============== END OF LOAD BALANCING =============== 11529.9 LDB: =============== DONE WITH MIGRATION ================ 11529.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11530.2 LDB: Largest compute 138 load 0.041185 is 13.9% of average load 0.296852 LDB: Average compute 0.010213 is 3.4% of average load 0.296852 LDB: TIME 11530.2 LOAD: AVG 0.296852 MAX 0.321186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11530.2 LOAD: AVG 0.296852 MAX 0.321186 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11530.2 LOAD: AVG 0.296852 MAX 0.312403 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11530.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11530.2 PRESSURE: 42272500 -419.321 -5.3211 -256.748 -5.3211 315.419 -36.1519 -256.748 -36.1519 -441.527 GPRESSURE: 42272500 -298.508 -16.7474 -130.616 69.2954 38.8379 -130.835 -208.648 169.229 -121.965 PRESSAVG: 42272500 -58.1472 -3.73389 -11.8234 -3.73389 33.7475 -16.0076 -11.8234 -16.0076 4.1648 GPRESSAVG: 42272500 -58.2274 -3.71892 -9.0824 -4.77681 34.7499 -15.3425 -12.1231 -15.725 4.22506 TIMING: 42272500 CPU: 11529.4, 0.00857401/step Wall: 11529.4, 0.00857401/step, 18.4044 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42272500 1885.0189 10411.0130 6871.2476 81.2717 -67490.8118 -668.0248 0.0000 0.0000 21938.0591 -26972.2263 310.0178 -48910.2853 -26804.5163 310.8368 -181.8095 -127.2117 311167.7904 -6.7450 -6.4175 PRESSURE: 42273000 18.2498 229.093 214.592 229.093 -245.684 -16.3068 214.592 -16.3068 -116.063 GPRESSURE: 42273000 136.12 303.035 194.42 168.832 -203.409 -78.0344 149.634 45.9086 -188.039 PRESSAVG: 42273000 -43.053 71.7882 56.7951 71.7882 37.3056 18.0529 56.7951 18.0529 22.5379 GPRESSAVG: 42273000 -43.4254 70.9797 58.5022 70.9282 35.1481 14.8129 54.0952 16.6283 21.3662 TIMING: 42273000 CPU: 11533.6, 0.00852395/step Wall: 11533.6, 0.00852395/step, 18.2957 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42273000 1920.2684 10288.6278 6919.3001 85.4332 -67615.4801 -846.7890 0.0000 0.0000 22027.6575 -27220.9821 311.2840 -49248.6396 -27045.6454 312.2227 -114.4989 -85.1091 309001.5595 5.5968 4.3630 PRESSURE: 42273500 -165.131 272.04 496.641 272.04 523.764 -82.2256 496.641 -82.2256 82.3788 GPRESSURE: 42273500 -219.339 397.015 524.703 234.367 682.056 -290.751 222.886 30.1662 129.554 PRESSAVG: 42273500 -79.4376 20.6531 38.1798 20.6531 56.5561 -93.3162 38.1798 -93.3162 -8.99976 GPRESSAVG: 42273500 -81.1742 19.9863 37.8368 24.0574 57.2955 -96.741 39.8306 -94.1257 -10.3108 TIMING: 42273500 CPU: 11537.9, 0.00851878/step Wall: 11537.9, 0.00851878/step, 18.2834 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42273500 1868.1792 10374.5969 6801.4981 90.4264 -67467.0545 -811.1095 0.0000 0.0000 21826.1477 -27317.3157 308.4363 -49143.4634 -27146.0720 310.0239 147.0040 197.4236 310518.1779 -10.6271 -11.3965 LDB: ============= START OF LOAD BALANCING ============== 11543.5 LDB: ============== END OF LOAD BALANCING =============== 11543.5 LDB: =============== DONE WITH MIGRATION ================ 11543.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11543.9 LDB: Largest compute 138 load 0.041184 is 13.8% of average load 0.298596 LDB: Average compute 0.010272 is 3.4% of average load 0.298596 LDB: TIME 11543.9 LOAD: AVG 0.298596 MAX 0.322907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11543.9 LOAD: AVG 0.298596 MAX 0.322907 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11543.9 LOAD: AVG 0.298596 MAX 0.313719 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11543.9 LDB: =============== DONE WITH MIGRATION ================ 11543.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42274000 -239.123 325.5 209.151 325.5 -186.227 1.14926 209.151 1.14926 944.59 GPRESSURE: 42274000 -325.78 240.156 241.515 286.433 -32.249 -41.6036 284.41 31.7171 994.718 PRESSAVG: 42274000 -72.4865 11.9747 106.245 11.9747 119.249 -56.5085 106.245 -56.5085 0.471779 GPRESSAVG: 42274000 -72.2179 11.9164 105.633 10.6324 120.417 -56.4512 106.296 -57.6552 1.06325 TIMING: 42274000 CPU: 11542.2, 0.00854607/step Wall: 11542.2, 0.00854607/step, 18.3408 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42274000 1813.6378 10189.6755 6829.7897 76.0853 -67898.8067 -738.0526 0.0000 0.0000 22117.1641 -27610.5071 312.5488 -49727.6712 -27424.2380 309.5172 173.0802 212.2296 309875.9521 15.7449 16.4207 PRESSURE: 42274500 557.987 -302.663 -4.54868 -302.663 105.647 5.55073 -4.54868 5.55073 50.1507 GPRESSURE: 42274500 488.977 -302.653 1.0553 -168.337 274.251 -155.753 40.6811 57.5531 -11.9163 PRESSAVG: 42274500 -5.6009 -12.6589 66.9487 -12.6589 2.70829 -17.0104 66.9487 -17.0104 -16.565 GPRESSAVG: 42274500 -8.53637 -12.221 67.9709 -13.4225 2.44129 -17.1607 68.7583 -17.618 -17.1425 TIMING: 42274500 CPU: 11546.4, 0.00850053/step Wall: 11546.4, 0.00850053/step, 18.2419 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42274500 1904.2222 10417.1880 6832.7885 88.0080 -67916.5499 -641.3290 0.0000 0.0000 21785.3088 -27530.3634 307.8592 -49315.6722 -27363.6837 309.7815 237.9281 250.4375 309478.8703 -6.4859 -7.7458 WRITING COORDINATES TO DCD FILE AT STEP 42275000 WRITING COORDINATES TO RESTART FILE AT STEP 42275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42275000 146.113 -315.782 -88.5151 -315.782 657.62 112.041 -88.5151 112.041 -234.165 GPRESSURE: 42275000 75.8385 -45.2412 60.6945 -218.246 837.475 -71.8556 -110.081 79.0358 -276.239 PRESSAVG: 42275000 21.2853 -62.6256 66.6244 -62.6256 37.6645 -32.4083 66.6244 -32.4083 -5.40243 GPRESSAVG: 42275000 20.6631 -63.3022 67.7263 -63.9625 37.7338 -29.8454 64.6343 -32.3171 -4.81477 TIMING: 42275000 CPU: 11550.7, 0.00854753/step Wall: 11550.7, 0.00854754/step, 18.3416 hours remaining, 3832.882812 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: 42275000 1835.2321 10416.7239 6887.5459 91.1035 -67738.5015 -668.1716 0.0000 0.0000 21920.6259 -27255.4418 309.7714 -49176.0677 -27081.0708 309.9654 189.8558 212.3581 309846.5131 17.8491 17.8607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42275000 PRESSURE: 42275500 -496.617 1.55664 57.3963 1.55664 109.66 213.559 57.3963 213.559 -353.447 GPRESSURE: 42275500 -347.788 -217.614 5.70862 73.5767 -41.8009 371.406 98.3372 121.547 -302.925 PRESSAVG: 42275500 -12.4786 -16.4656 -21.1099 -16.4656 -17.4099 20.279 -21.1099 20.279 -14.4498 GPRESSAVG: 42275500 -11.7862 -17.3801 -20.1609 -15.9409 -17.9334 20.8887 -20.557 17.1713 -15.2732 TIMING: 42275500 CPU: 11554.9, 0.00851943/step Wall: 11554.9, 0.00851943/step, 18.2801 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42275500 1928.8578 10359.0539 6813.7754 95.3390 -67995.6163 -552.7443 0.0000 0.0000 22026.9251 -27324.4094 311.2736 -49351.3345 -27157.4876 310.9549 -246.8011 -230.8377 311865.6896 -14.7795 -14.9976 LDB: ============= START OF LOAD BALANCING ============== 11557.2 LDB: ============== END OF LOAD BALANCING =============== 11557.2 LDB: =============== DONE WITH MIGRATION ================ 11557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11557.5 LDB: Largest compute 952 load 0.038557 is 13.0% of average load 0.297302 LDB: Average compute 0.010245 is 3.4% of average load 0.297302 LDB: TIME 11557.5 LOAD: AVG 0.297302 MAX 0.324528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11557.5 LOAD: AVG 0.297302 MAX 0.324528 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11557.5 LOAD: AVG 0.297302 MAX 0.312851 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11557.5 LDB: =============== DONE WITH MIGRATION ================ 11557.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42276000 -347.51 -33.89 283.437 -33.89 -62.6917 90.9036 283.437 90.9036 -617.085 GPRESSURE: 42276000 -243.012 72.1067 147.65 37.9644 125.402 113.028 201.336 -113.709 -791.226 PRESSAVG: 42276000 20.0294 -69.3501 10.168 -69.3501 28.0795 23.4099 10.168 23.4099 -19.0129 GPRESSAVG: 42276000 20.4992 -65.3704 10.6744 -71.6624 27.7139 23.6399 12.3847 24.0724 -17.5115 TIMING: 42276000 CPU: 11559.2, 0.00847322/step Wall: 11559.2, 0.00847322/step, 18.1798 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42276000 1906.7569 10430.8421 6881.9737 83.7789 -68092.3704 -489.5817 0.0000 0.0000 22037.3550 -27241.2454 311.4210 -49278.6005 -27069.0337 310.4301 -342.4289 -302.9452 310362.2752 9.6987 10.2338 PRESSURE: 42276500 235.002 132.095 4.85732 132.095 -8.89684 102.354 4.85732 102.354 -366.352 GPRESSURE: 42276500 278.846 207.517 1.33089 168.812 30.1406 45.6071 1.66239 55.5618 -418.804 PRESSAVG: 42276500 -55.9642 1.64771 4.64845 1.64771 23.0081 -3.21075 4.64845 -3.21075 -8.80761 GPRESSAVG: 42276500 -56.055 -2.64087 5.82542 1.12305 22.6015 -2.58072 3.33675 -1.96904 -9.07056 TIMING: 42276500 CPU: 11563.4, 0.00842161/step Wall: 11563.4, 0.00842161/step, 18.0679 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42276500 1907.4141 10435.0299 6859.1897 81.0494 -67684.8190 -811.6319 0.0000 0.0000 21977.8517 -27235.9161 310.5801 -49213.7678 -27061.3172 311.0529 -46.7491 -36.6059 310714.6847 -13.9212 -14.1747 PRESSURE: 42277000 -202.2 0.192971 -119.656 0.192971 -259.517 -161.426 -119.656 -161.426 190.643 GPRESSURE: 42277000 -124.604 81.1477 -70.2514 60.6477 -135.15 -76.6918 -108.114 -185.177 -32.8741 PRESSAVG: 42277000 -4.00683 -17.5613 -51.3752 -17.5613 31.3541 1.24942 -51.3752 1.24942 27.6895 GPRESSAVG: 42277000 -6.10782 -15.5086 -52.9206 -17.0473 31.9262 1.10716 -51.5445 -1.58554 29.6863 TIMING: 42277000 CPU: 11567.6, 0.00846145/step Wall: 11567.6, 0.00846145/step, 18.1522 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42277000 1833.7755 10162.0899 6817.3540 84.0032 -67928.9683 -516.4599 0.0000 0.0000 21871.4880 -27676.7177 309.0770 -49548.2056 -27509.2333 309.1087 -90.3579 -97.5426 310117.4355 18.3456 18.5015 LDB: ============= START OF LOAD BALANCING ============== 11570.7 LDB: ============== END OF LOAD BALANCING =============== 11570.7 LDB: =============== DONE WITH MIGRATION ================ 11570.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11571.1 LDB: Largest compute 140 load 0.040570 is 13.7% of average load 0.295821 LDB: Average compute 0.010188 is 3.4% of average load 0.295821 LDB: TIME 11571.1 LOAD: AVG 0.295821 MAX 0.318691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11571.1 LOAD: AVG 0.295821 MAX 0.318691 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11571.1 LOAD: AVG 0.295821 MAX 0.311413 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11571.1 LDB: =============== DONE WITH MIGRATION ================ 11571.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42277500 754.022 -114.338 -137.73 -114.338 377.52 672.43 -137.73 672.43 431.254 GPRESSURE: 42277500 738.937 -27.3374 -178.435 -75.8014 363.248 725.129 -190.212 695.419 500.012 PRESSAVG: 42277500 52.2427 -2.98962 -13.807 -2.98962 -11.7433 -11.0253 -13.807 -11.0253 26.2878 GPRESSAVG: 42277500 52.8385 -3.91208 -12.7746 -1.56043 -12.998 -13.3934 -16.988 -9.50981 24.9152 TIMING: 42277500 CPU: 11571.9, 0.00854688/step Wall: 11571.9, 0.00854687/step, 18.3342 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42277500 1875.6423 10349.7361 6835.8651 92.4982 -67994.3931 -532.3717 0.0000 0.0000 22011.7681 -27361.2551 311.0594 -49373.0232 -27181.6350 308.5803 520.9321 534.0659 310046.5993 22.2624 21.5852 PRESSURE: 42278000 -259.522 -83.6504 47.7321 -83.6504 867.224 -323.66 47.7321 -323.66 -696.814 GPRESSURE: 42278000 -208.507 96.6632 -83.2549 -221.199 800.907 -191.251 34.772 -264.987 -546.452 PRESSAVG: 42278000 61.1528 -24.8143 51.5587 -24.8143 -28.6119 -18.7447 51.5587 -18.7447 -2.98304 GPRESSAVG: 42278000 61.6268 -26.4149 50.9384 -23.6076 -28.6227 -16.7433 51.6164 -18.4606 -3.89938 TIMING: 42278000 CPU: 11576.2, 0.00860826/step Wall: 11576.2, 0.00860826/step, 18.4647 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42278000 1869.3745 10361.8306 6936.4942 92.2101 -67673.6549 -698.5554 0.0000 0.0000 21961.7634 -27150.5374 310.3528 -49112.3008 -26974.1055 310.6658 -29.7039 15.3161 310731.9848 9.8526 9.7016 PRESSURE: 42278500 340.633 -174.008 -204.991 -174.008 2.93906 -395.594 -204.991 -395.594 -266.894 GPRESSURE: 42278500 277.077 -10.5572 -289.261 -265.636 -37.0723 -345.229 -132.787 -241.11 -110.56 PRESSAVG: 42278500 -27.1457 -48.8481 8.27099 -48.8481 -19.6232 -51.6368 8.27099 -51.6368 4.43897 GPRESSAVG: 42278500 -28.5541 -48.0238 7.98707 -47.5379 -18.4606 -53.0103 8.45737 -51.8276 4.5965 TIMING: 42278500 CPU: 11580.5, 0.00852529/step Wall: 11580.5, 0.00852529/step, 18.2856 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42278500 1902.6839 10354.0893 6849.9537 97.6707 -67783.2930 -645.8269 0.0000 0.0000 22078.4544 -27146.2679 312.0018 -49224.7223 -26972.9663 310.9406 25.5593 43.1482 310155.6189 -14.1100 -14.1394 LDB: ============= START OF LOAD BALANCING ============== 11584.4 LDB: ============== END OF LOAD BALANCING =============== 11584.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11584.4 LDB: ============= START OF LOAD BALANCING ============== 11584.7 LDB: Largest compute 138 load 0.040768 is 13.7% of average load 0.297384 LDB: Average compute 0.010210 is 3.4% of average load 0.297384 LDB: TIME 11584.7 LOAD: AVG 0.297384 MAX 0.329952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11584.7 LOAD: AVG 0.297384 MAX 0.329952 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11584.7 LOAD: AVG 0.297384 MAX 0.313 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11584.7 LDB: =============== DONE WITH MIGRATION ================ 11584.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42279000 -512.306 -675.754 65.9129 -675.754 -424.933 -266.272 65.9129 -266.272 -842.985 GPRESSURE: 42279000 -393.66 -484.281 -46.0813 -604.518 -412.084 -184.525 237.255 -78.1551 -898.79 PRESSAVG: 42279000 52.6288 12.4212 -7.5761 12.4212 -73.7652 22.1882 -7.5761 22.1882 4.31643 GPRESSAVG: 42279000 53.9083 13.7848 -6.29041 12.7041 -74.3609 21.8035 -7.41323 21.2284 5.07254 TIMING: 42279000 CPU: 11584.7, 0.00847021/step Wall: 11584.7, 0.00847022/step, 18.1663 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42279000 1905.9548 10300.6609 6883.7869 86.2457 -67231.8676 -904.4840 0.0000 0.0000 21986.1553 -26973.5479 310.6975 -48959.7032 -26795.0102 310.8287 -593.4079 -568.1780 311671.9236 -5.6067 -5.1267 PRESSURE: 42279500 -449.956 -14.0539 -436.238 -14.0539 -165.424 106.544 -436.238 106.544 -124.915 GPRESSURE: 42279500 -478.225 -84.865 -247.209 -113.471 -72.4877 84.2177 -366.234 204.473 -45.8712 PRESSAVG: 42279500 15.9086 23.826 5.67919 23.826 61.5371 27.2015 5.67919 27.2015 1.65096 GPRESSAVG: 42279500 16.6462 22.8087 5.43741 25.4409 61.6243 27.0526 6.69657 26.2668 2.61505 TIMING: 42279500 CPU: 11589, 0.00852724/step Wall: 11589, 0.00852724/step, 18.2874 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42279500 1896.3315 10411.1662 6873.8839 86.3096 -67502.5484 -713.8358 0.0000 0.0000 21888.5807 -27060.1122 309.3186 -48948.6929 -26887.0226 311.7550 -246.7648 -198.8612 310442.7085 26.3656 26.9618 WRITING COORDINATES TO DCD FILE AT STEP 42280000 WRITING COORDINATES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42280000 357.399 -319.745 -43.6309 -319.745 -54.8018 53.3513 -43.6309 53.3513 -109.472 GPRESSURE: 42280000 354.874 -442.134 -181.691 -156.875 -104.974 -12.4081 -141.517 74.7262 33.5657 PRESSAVG: 42280000 25.7077 -10.9932 -21.7559 -10.9932 -76.1768 4.31629 -21.7559 4.31629 25.4961 GPRESSAVG: 42280000 25.9239 -9.49007 -22.4759 -12.7593 -72.6607 5.46751 -21.2459 4.77165 24.3569 TIMING: 42280000 CPU: 11593.2, 0.00855864/step Wall: 11593.2, 0.00855864/step, 18.3535 hours remaining, 3832.882812 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: 42280000 1876.1969 10375.9256 6862.2082 73.6101 -67335.8741 -767.6613 0.0000 0.0000 21915.9306 -26999.6639 309.7051 -48915.5945 -26830.8183 310.6194 64.3750 94.4885 311416.9609 -8.3243 -7.4600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42280000 LDB: ============= START OF LOAD BALANCING ============== 11598 LDB: ============== END OF LOAD BALANCING =============== 11598 LDB: =============== DONE WITH MIGRATION ================ 11598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11598.4 LDB: Largest compute 94 load 0.040126 is 13.5% of average load 0.297077 LDB: Average compute 0.010223 is 3.4% of average load 0.297077 LDB: TIME 11598.4 LOAD: AVG 0.297077 MAX 0.318135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11598.4 LOAD: AVG 0.297077 MAX 0.318135 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11598.4 LOAD: AVG 0.297077 MAX 0.313232 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11598.4 LDB: =============== DONE WITH MIGRATION ================ 11598.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42280500 95.5439 275.373 161.413 275.373 364.761 62.0677 161.413 62.0677 -252.631 GPRESSURE: 42280500 269.726 188.669 199.565 -12.3666 258.987 -56.8903 210.641 191.273 -256.984 PRESSAVG: 42280500 -19.6308 -1.92177 6.73029 -1.92177 71.5817 -3.66013 6.73029 -3.66013 -28.434 GPRESSAVG: 42280500 -19.7811 -1.4677 8.65785 -0.116078 71.3981 -4.15839 6.99194 -2.40276 -28.4335 TIMING: 42280500 CPU: 11597.5, 0.00853114/step Wall: 11597.5, 0.00853114/step, 18.2934 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42280500 1891.2791 10405.0832 6817.9362 75.8779 -67586.7029 -729.5230 0.0000 0.0000 21908.5548 -27217.4945 309.6009 -49126.0493 -27045.6635 310.9160 69.2248 90.5760 310746.5540 7.8390 7.7278 PRESSURE: 42281000 25.8208 327.289 221.113 327.289 -261.48 -29.4052 221.113 -29.4052 -545.97 GPRESSURE: 42281000 139.972 305.279 265.593 349.781 -368.238 -32.9069 193.098 -74.6504 -457.357 PRESSAVG: 42281000 51.3108 42.8581 20.382 42.8581 -48.859 -10.7278 20.382 -10.7278 14.062 GPRESSAVG: 42281000 52.2412 43.5543 21.1836 43.2046 -50.3841 -8.69733 18.8935 -12.3753 13.1349 TIMING: 42281000 CPU: 11601.8, 0.00855996/step Wall: 11601.8, 0.00855996/step, 18.354 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42281000 1872.4101 10385.2520 6905.4094 91.7555 -67749.5664 -457.8038 0.0000 0.0000 21781.1529 -27171.3903 307.8005 -48952.5432 -27008.9032 309.5626 -260.5430 -228.5410 311057.8804 5.5046 4.9974 PRESSURE: 42281500 -2.97021 237.172 -11.3626 237.172 -404.748 177.013 -11.3626 177.013 551.738 GPRESSURE: 42281500 56.3906 503.046 22.6594 176.482 -322.231 174.152 -39.5171 -48.4375 472.396 PRESSAVG: 42281500 26.7126 54.1937 42.7212 54.1937 30.7231 -3.88979 42.7212 -3.88979 1.0429 GPRESSAVG: 42281500 25.09 54.939 43.5088 51.9294 32.0059 -4.4299 44.029 -4.5715 0.881921 TIMING: 42281500 CPU: 11606, 0.00849859/step Wall: 11606, 0.00849859/step, 18.2212 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42281500 1848.6394 10397.6334 6827.0208 91.0474 -67608.4748 -535.2639 0.0000 0.0000 21854.6027 -27124.7950 308.8384 -48979.3977 -26960.7249 310.2959 48.0064 68.8521 312415.5517 19.4929 19.3259 LDB: ============= START OF LOAD BALANCING ============== 11611.6 LDB: ============== END OF LOAD BALANCING =============== 11611.6 LDB: =============== DONE WITH MIGRATION ================ 11611.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11612 LDB: Largest compute 754 load 0.039357 is 12.9% of average load 0.305146 LDB: Average compute 0.010259 is 3.4% of average load 0.305146 LDB: TIME 11612 LOAD: AVG 0.305146 MAX 0.333001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11612 LOAD: AVG 0.305146 MAX 0.333001 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11612 LOAD: AVG 0.305146 MAX 0.321851 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11612 LDB: =============== DONE WITH MIGRATION ================ 11612 Info: useSync: 1 useProxySync: 0 PRESSURE: 42282000 71.0978 -106.035 -157.627 -106.035 189.32 -271.575 -157.627 -271.575 309.507 GPRESSURE: 42282000 -27.9395 -211.433 -170.469 -94.4973 322.932 -300.332 -114.534 -243.847 258.215 PRESSAVG: 42282000 -15.3535 7.89492 -23.9477 7.89492 15.5873 -27.0447 -23.9477 -27.0447 31.4606 GPRESSAVG: 42282000 -13.5371 9.10013 -24.9171 9.08338 15.9258 -24.3617 -24.0555 -27.6887 30.7188 TIMING: 42282000 CPU: 11610.3, 0.00848371/step Wall: 11610.3, 0.00848371/step, 18.1881 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42282000 1893.5180 10543.2237 6902.7447 75.4796 -67889.6842 -507.4056 0.0000 0.0000 22030.3393 -26951.7845 311.3218 -48982.1237 -26783.3669 311.8078 189.9748 184.4026 309690.7180 10.5648 11.0358 PRESSURE: 42282500 359.946 -139.18 -47.5827 -139.18 129.757 112.712 -47.5827 112.712 -285.252 GPRESSURE: 42282500 427.356 12.3504 58.3647 -34.9478 125.371 239.151 91.5615 53.0213 -389.748 PRESSAVG: 42282500 -26.047 -36.277 2.33735 -36.277 -13.3563 11.6693 2.33735 11.6693 -19.428 GPRESSAVG: 42282500 -27.0504 -34.4161 2.84317 -35.9948 -14.6885 10.2872 3.56098 10.1974 -19.4696 TIMING: 42282500 CPU: 11614.5, 0.00851347/step Wall: 11614.5, 0.00851347/step, 18.2508 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42282500 1888.1404 10408.3645 6840.7659 83.9347 -67886.4608 -461.5941 0.0000 0.0000 21974.5160 -27152.3334 310.5330 -49126.8493 -26987.5263 310.7930 68.1501 54.3262 310865.1912 -19.6104 -20.4028 PRESSURE: 42283000 2.10751 -9.13395 453.602 -9.13395 555.518 439.04 453.602 439.04 779.417 GPRESSURE: 42283000 127.188 181.096 357.881 -89.4839 546.573 429.053 557.581 223.122 747.159 PRESSAVG: 42283000 72.6733 -39.8907 -13.9934 -39.8907 -93.3127 15.3985 -13.9934 15.3985 14.8811 GPRESSAVG: 42283000 74.3198 -37.9356 -15.5056 -39.3251 -92.3424 14.247 -15.1238 15.0613 13.8022 TIMING: 42283000 CPU: 11618.8, 0.0085267/step Wall: 11618.8, 0.00852671/step, 18.2779 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42283000 1818.7171 10276.5248 6819.9256 88.3398 -67898.6616 -374.0790 0.0000 0.0000 22029.5350 -27239.6981 311.3105 -49269.2332 -27067.1167 309.7996 445.6809 473.6396 312005.4774 -1.9194 -1.4068 PRESSURE: 42283500 -281.526 86.0588 -67.4639 86.0588 19.4312 286.157 -67.4639 286.157 -217.12 GPRESSURE: 42283500 -259.669 62.1773 -182.388 -41.0881 120.861 160.808 -15.9809 168.988 -260.417 PRESSAVG: 42283500 -0.504159 13.6105 10.9714 13.6105 8.99719 -17.9916 10.9714 -17.9916 -12.2585 GPRESSAVG: 42283500 0.340026 13.2633 11.8524 13.3857 9.3174 -16.6299 10.7973 -19.1951 -11.8287 TIMING: 42283500 CPU: 11623.1, 0.00849887/step Wall: 11623.1, 0.00849887/step, 18.2171 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42283500 1861.5961 10137.6179 6846.7163 71.4913 -68058.9675 -530.4418 0.0000 0.0000 22059.2361 -27612.7517 311.7302 -49671.9878 -27434.0033 308.7111 -159.7382 -133.0750 310446.0574 -1.2552 -0.7238 LDB: ============= START OF LOAD BALANCING ============== 11625.3 LDB: ============== END OF LOAD BALANCING =============== 11625.3 LDB: =============== DONE WITH MIGRATION ================ 11625.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11625.6 LDB: Largest compute 2960 load 0.039886 is 13.3% of average load 0.300231 LDB: Average compute 0.010235 is 3.4% of average load 0.300231 LDB: TIME 11625.6 LOAD: AVG 0.300231 MAX 0.32213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.88 MB LDB: TIME 11625.6 LOAD: AVG 0.300231 MAX 0.32213 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: TIME 11625.6 LOAD: AVG 0.300231 MAX 0.316641 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3832.88 MB LDB: ============== END OF LOAD BALANCING =============== 11625.7 LDB: =============== DONE WITH MIGRATION ================ 11625.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42284000 331.647 217.756 -248.717 217.756 421.264 206.553 -248.717 206.553 499.874 GPRESSURE: 42284000 499.788 290.603 -294.752 279.292 480.088 108.347 -316.759 185.518 332.345 PRESSAVG: 42284000 -14.5061 -32.4834 30.6372 -32.4834 -33.6963 -13.0829 30.6372 -13.0829 18.9183 GPRESSAVG: 42284000 -13.9842 -33.3272 29.2556 -30.9945 -34.4973 -13.9357 28.7864 -11.7833 18.4056 TIMING: 42284000 CPU: 11627.3, 0.00858602/step Wall: 11627.3, 0.00858602/step, 18.4027 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42284000 1892.5827 10328.1709 6817.7362 78.9105 -67787.0745 -671.3313 0.0000 0.0000 21878.0665 -27462.9389 309.1700 -49341.0055 -27298.6585 309.3365 417.5950 437.4070 310012.3541 -9.7614 -10.0253 PRESSURE: 42284500 -138.936 -52.3805 344.055 -52.3805 61.2952 244.449 344.055 244.449 225.649 GPRESSURE: 42284500 -154.15 -180.99 259.066 119.268 60.9283 177.543 399.668 -17.7307 264.536 PRESSAVG: 42284500 13.3465 -13.5544 81.4602 -13.5544 10.3963 -49.3457 81.4602 -49.3457 -30.4657 GPRESSAVG: 42284500 13.0337 -13.2614 82.0692 -14.2389 10.4239 -49.4722 82.4438 -48.7265 -29.2207 TIMING: 42284500 CPU: 11631.6, 0.00851232/step Wall: 11631.6, 0.00851232/step, 18.2436 hours remaining, 3832.882812 MB of memory in use. ENERGY: 42284500 1921.5173 10436.1363 6845.7787 103.2019 -67898.6271 -540.7960 0.0000 0.0000 21702.4166 -27430.3722 306.6878 -49132.7888 -27271.9390 309.3415 49.3359 57.1045 310321.3431 -2.2410 -1.9210 WRITING COORDINATES TO DCD FILE AT STEP 42285000 WRITING COORDINATES TO RESTART FILE AT STEP 42285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42285000 -210.697 113.088 -0.606655 113.088 476.744 310.789 -0.606655 310.789 281.569 GPRESSURE: 42285000 -262.385 92.6335 -15.6992 36.9573 676.547 459.303 110.149 249.503 245.883 PRESSAVG: 42285000 6.90388 -54.2312 15.6686 -54.2312 -52.5611 -36.9052 15.6686 -36.9052 -17.1936 GPRESSAVG: 42285000 4.77807 -52.4373 14.4102 -54.9586 -50.1238 -38.2156 15.1957 -38.0865 -16.6672 TIMING: 42285000 CPU: 11635.9, 0.00850623/step Wall: 11635.9, 0.00850623/step, 18.2293 hours remaining, 3833.011719 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: 42285000 1906.6810 10327.9771 6815.3010 79.7817 -67931.9124 -570.3989 0.0000 0.0000 21765.2147 -27607.3557 307.5752 -49372.5704 -27441.2215 308.1873 182.5386 220.0148 310963.1237 -20.9503 -20.6710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42285000 LDB: ============= START OF LOAD BALANCING ============== 11638.9 LDB: ============== END OF LOAD BALANCING =============== 11638.9 LDB: =============== DONE WITH MIGRATION ================ 11638.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11639.3 LDB: Largest compute 130 load 0.039217 is 12.8% of average load 0.305865 LDB: Average compute 0.010251 is 3.4% of average load 0.305865 LDB: TIME 11639.3 LOAD: AVG 0.305865 MAX 0.339647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11639.3 LOAD: AVG 0.305865 MAX 0.339647 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11639.3 LOAD: AVG 0.305865 MAX 0.322622 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11639.3 LDB: =============== DONE WITH MIGRATION ================ 11639.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42285500 234.221 54.1909 -165.476 54.1909 354.933 225.433 -165.476 225.433 650.716 GPRESSURE: 42285500 230.661 117.462 -241.947 -19.944 380.402 328.213 -139.589 310.202 680.165 PRESSAVG: 42285500 -18.7874 -51.7665 -49.0046 -51.7665 41.241 -28.2012 -49.0046 -28.2012 8.07933 GPRESSAVG: 42285500 -17.8965 -52.9283 -48.2714 -51.2872 39.4091 -29.0503 -48.9533 -26.8681 8.55923 TIMING: 42285500 CPU: 11640.1, 0.00855131/step Wall: 11640.1, 0.00855131/step, 18.3248 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42285500 1905.1856 10278.2007 6830.8966 77.7934 -67966.6847 -442.0536 0.0000 0.0000 21920.8421 -27395.8199 309.7745 -49316.6620 -27216.6232 308.1182 413.2899 430.4093 310514.4316 10.1777 10.0240 PRESSURE: 42286000 29.2708 50.4333 -133.088 50.4333 -404.32 366.679 -133.088 366.679 38.1104 GPRESSURE: 42286000 -46.6856 174.983 -76.8996 -3.26761 -338.861 251.606 -62.5893 276.046 27.7931 PRESSAVG: 42286000 16.959 -18.4399 -5.43371 -18.4399 7.6758 1.60239 -5.43371 1.60239 -20.688 GPRESSAVG: 42286000 17.6867 -18.7443 -4.9653 -20.2608 8.22791 0.380149 -5.52152 3.06437 -20.2517 TIMING: 42286000 CPU: 11644.4, 0.00854803/step Wall: 11644.4, 0.00854803/step, 18.3165 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42286000 1917.2912 10400.0639 6844.1971 81.5314 -67607.9820 -791.9536 0.0000 0.0000 21894.7960 -27262.0559 309.4064 -49156.8519 -27097.5011 310.1440 -112.3128 -119.2512 310556.1680 1.3156 1.8876 PRESSURE: 42286500 -223.843 -451.435 -249.345 -451.435 -90.3585 83.6567 -249.345 83.6567 103.321 GPRESSURE: 42286500 -33.3111 -361.039 -56.1827 -149.702 -3.05922 35.4278 -66.6095 121.708 -89.3178 PRESSAVG: 42286500 -25.4056 -53.6476 2.86803 -53.6476 1.70581 -11.1112 2.86803 -11.1112 13.6107 GPRESSAVG: 42286500 -24.5401 -54.0322 1.66802 -52.8577 -0.31479 -11.6959 3.78542 -11.6491 14.625 TIMING: 42286500 CPU: 11648.7, 0.00865589/step Wall: 11648.7, 0.00865589/step, 18.5464 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42286500 1890.5080 10416.5896 6858.6414 78.9402 -67785.4074 -539.5469 0.0000 0.0000 22156.8582 -26923.4169 313.1098 -49080.2751 -26756.6571 310.2963 -70.2933 -41.8960 310778.6087 -3.3630 -3.4100 LDB: ============= START OF LOAD BALANCING ============== 11652.7 LDB: ============== END OF LOAD BALANCING =============== 11652.7 LDB: =============== DONE WITH MIGRATION ================ 11652.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11653 LDB: Largest compute 952 load 0.039369 is 13.3% of average load 0.296089 LDB: Average compute 0.010221 is 3.5% of average load 0.296089 LDB: TIME 11653 LOAD: AVG 0.296089 MAX 0.324743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11653 LOAD: AVG 0.296089 MAX 0.324743 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11653 LOAD: AVG 0.296089 MAX 0.312109 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11653 LDB: =============== DONE WITH MIGRATION ================ 11653 Info: useSync: 1 useProxySync: 0 PRESSURE: 42287000 -9.10712 303.12 -5.86466 303.12 513.821 -149.81 -5.86466 -149.81 18.43 GPRESSURE: 42287000 -71.037 402.828 -24.4277 30.7854 444.332 -383.42 90.4784 -226.166 181.129 PRESSAVG: 42287000 -7.78092 15.8904 19.6785 15.8904 31.5766 12.4693 19.6785 12.4693 -11.8887 GPRESSAVG: 42287000 -7.00858 18.2118 20.2798 16.427 32.2004 11.5204 19.2314 11.6421 -12.4516 TIMING: 42287000 CPU: 11653, 0.00857112/step Wall: 11653, 0.00857112/step, 18.3636 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42287000 1835.7260 10413.2867 6907.3014 90.6432 -67715.8466 -609.3367 0.0000 0.0000 22148.0338 -26930.1922 312.9850 -49078.2259 -26754.2629 312.1937 174.3813 184.8080 309520.2876 3.9690 4.2467 PRESSURE: 42287500 487.163 76.095 -78.7561 76.095 157.956 20.4457 -78.7561 20.4457 -337.524 GPRESSURE: 42287500 354.956 273.594 7.44756 -1.88269 171.217 127.074 12.3389 -68.3934 -150.82 PRESSAVG: 42287500 -35.6525 -11.9886 20.5142 -11.9886 -4.57143 -40.4291 20.5142 -40.4291 29.6289 GPRESSAVG: 42287500 -34.8408 -11.4449 21.5264 -11.9865 -3.62378 -40.1584 19.439 -37.8986 28.9634 TIMING: 42287500 CPU: 11657.2, 0.00846579/step Wall: 11657.2, 0.00846579/step, 18.1368 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42287500 1827.9083 10360.4449 6866.0181 83.5405 -67458.7475 -733.8657 0.0000 0.0000 22029.6756 -27025.0257 311.3125 -49054.7013 -26858.5467 312.5428 102.5318 125.1179 312199.7727 -3.5317 -3.1670 PRESSURE: 42288000 351.189 153.401 194.612 153.401 -268.285 -162.603 194.612 -162.603 -164.886 GPRESSURE: 42288000 224.379 106.943 180.603 256.522 -244.642 -93.8773 231.514 -21.0333 1.57208 PRESSAVG: 42288000 -5.50311 15.5388 3.8173 15.5388 -44.7309 -42.5524 3.8173 -42.5524 2.32263 GPRESSAVG: 42288000 -2.65689 15.2767 5.06373 16.0116 -46.1165 -42.1336 5.26119 -41.828 2.88468 TIMING: 42288000 CPU: 11661.5, 0.00843866/step Wall: 11661.5, 0.00843867/step, 18.0775 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42288000 1845.7097 10264.5199 6835.5024 69.7345 -67531.4545 -590.9121 0.0000 0.0000 22151.2047 -26955.6954 313.0299 -49106.9001 -26776.6823 310.9380 -27.3271 -6.2305 311639.9249 -15.9705 -15.2962 LDB: ============= START OF LOAD BALANCING ============== 11666.3 LDB: ============== END OF LOAD BALANCING =============== 11666.3 LDB: =============== DONE WITH MIGRATION ================ 11666.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11666.6 LDB: Largest compute 94 load 0.038778 is 13.1% of average load 0.296977 LDB: Average compute 0.010202 is 3.4% of average load 0.296977 LDB: TIME 11666.6 LOAD: AVG 0.296977 MAX 0.317337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11666.6 LOAD: AVG 0.296977 MAX 0.317337 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11666.6 LOAD: AVG 0.296977 MAX 0.313253 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11666.6 LDB: =============== DONE WITH MIGRATION ================ 11666.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42288500 558.206 13.8334 -93.4918 13.8334 -179.196 -126.076 -93.4918 -126.076 1046.36 GPRESSURE: 42288500 590.108 -39.3114 -48.1009 -97.2357 -9.51011 31.9654 -269.914 -235.039 1009.37 PRESSAVG: 42288500 47.0574 31.8087 30.2381 31.8087 -45.1742 -43.8791 30.2381 -43.8791 9.31651 GPRESSAVG: 42288500 44.9959 32.3881 30.753 33.0283 -46.3726 -43.6024 29.4758 -43.3758 9.49842 TIMING: 42288500 CPU: 11665.8, 0.00859694/step Wall: 11665.8, 0.00859694/step, 18.4154 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42288500 1822.6526 10467.1333 6760.9342 86.8261 -67360.8066 -685.8637 0.0000 0.0000 21788.3703 -27120.7538 307.9025 -48909.1241 -26947.5677 311.3977 475.1230 529.9877 311608.8168 3.7332 2.7072 PRESSURE: 42289000 118.302 70.7922 -56.4463 70.7922 -138.823 62.1283 -56.4463 62.1283 -196.329 GPRESSURE: 42289000 219.296 333.355 -64.7445 -112.565 -270.063 195.544 -274.636 -35.6717 -152.197 PRESSAVG: 42289000 -5.36762 44.6986 5.56876 44.6986 -19.1534 -7.42732 5.56876 -7.42732 -8.43436 GPRESSAVG: 42289000 -4.6477 46.39 5.28253 46.2403 -17.853 -7.89539 4.37074 -7.1702 -8.95132 TIMING: 42289000 CPU: 11670, 0.00846852/step Wall: 11670, 0.00846852/step, 18.1391 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42289000 1819.1937 10372.8355 6846.7272 89.2036 -67512.7477 -691.6593 0.0000 0.0000 21939.8618 -27136.5852 310.0433 -49076.4470 -26956.0020 310.9707 -72.2836 -67.6547 310026.4867 -10.9851 -10.4840 PRESSURE: 42289500 279.689 157.585 36.5042 157.585 -12.7571 -34.5488 36.5042 -34.5488 10.1359 GPRESSURE: 42289500 261.241 -71.754 3.46354 234.916 49.3431 45.6166 -73.0001 -134.501 142.919 PRESSAVG: 42289500 -5.33118 -45.0956 2.90187 -45.0956 -43.5748 38.5659 2.90187 38.5659 3.2173 GPRESSAVG: 42289500 -4.84083 -44.315 4.38935 -44.3928 -43.6237 39.1412 1.16023 39.5939 4.1222 TIMING: 42289500 CPU: 11674.2, 0.00843334/step Wall: 11674.2, 0.00843334/step, 18.0626 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42289500 1842.6267 10422.0219 6791.1192 83.2692 -67613.1918 -746.8210 0.0000 0.0000 21999.8081 -27221.1676 310.8904 -49220.9758 -27049.0037 311.2677 92.3558 151.1678 310773.1827 -15.2296 -14.7808 LDB: ============= START OF LOAD BALANCING ============== 11679.9 LDB: ============== END OF LOAD BALANCING =============== 11679.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11679.9 LDB: ============= START OF LOAD BALANCING ============== 11680.2 LDB: Largest compute 97 load 0.039913 is 13.4% of average load 0.297249 LDB: Average compute 0.010235 is 3.4% of average load 0.297249 LDB: TIME 11680.2 LOAD: AVG 0.297249 MAX 0.320713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11680.2 LOAD: AVG 0.297249 MAX 0.320713 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11680.2 LOAD: AVG 0.297249 MAX 0.313449 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11680.2 LDB: =============== DONE WITH MIGRATION ================ 11680.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42290000 WRITING COORDINATES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42290000 255.75 -160.986 -151.935 -160.986 183.093 -114.697 -151.935 -114.697 58.3635 GPRESSURE: 42290000 302.156 -112.006 -45.5522 -96.8707 85.0444 -152.731 -137.099 100.058 85.4873 PRESSAVG: 42290000 7.65035 17.7245 -46.4702 17.7245 18.4652 -11.9195 -46.4702 -11.9195 31.3154 GPRESSAVG: 42290000 8.5658 18.7403 -46.7942 18.5763 17.6015 -10.4226 -47.3912 -15.98 32.3144 TIMING: 42290000 CPU: 11678.5, 0.00857935/step Wall: 11678.5, 0.00857935/step, 18.3741 hours remaining, 3833.011719 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: 42290000 1834.9760 10379.7867 6892.4437 84.7434 -67757.6557 -572.1383 0.0000 0.0000 22052.5306 -27085.3136 311.6354 -49137.8443 -26917.2051 311.5394 165.7356 157.5625 309556.5268 19.1437 19.4939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42290000 PRESSURE: 42290500 162.551 223.532 -128.421 223.532 -106.124 -165.693 -128.421 -165.693 -141.721 GPRESSURE: 42290500 218.158 228.052 -130.802 145.073 -61.9867 -217.392 39.7523 -57.6956 -191.4 PRESSAVG: 42290500 96.4637 -72.5604 -39.8747 -72.5604 -57.169 -25.9239 -39.8747 -25.9239 -1.02031 GPRESSAVG: 42290500 96.0571 -74.7408 -39.7842 -71.1338 -58.5789 -26.2751 -38.5 -26.3129 0.0619988 TIMING: 42290500 CPU: 11682.8, 0.00853943/step Wall: 11682.8, 0.00853943/step, 18.2874 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42290500 1900.8959 10393.7519 6852.5812 81.8804 -67820.7805 -534.1642 0.0000 0.0000 21944.6158 -27181.2194 310.1104 -49125.8353 -27005.8611 311.4747 -28.4312 -11.7431 312971.1789 12.7581 12.5134 PRESSURE: 42291000 -301.667 -81.1348 -47.5937 -81.1348 -113.079 202.935 -47.5937 202.935 357.159 GPRESSURE: 42291000 -312.119 -21.3724 -110.118 1.61913 24.1575 218.667 -118.377 323.304 245.285 PRESSAVG: 42291000 -25.0746 -27.5921 -41.2983 -27.5921 9.42141 23.8948 -41.2983 23.8948 12.9692 GPRESSAVG: 42291000 -25.4452 -26.3331 -43.819 -29.8816 10.4887 24.7857 -41.1003 23.5654 12.4268 TIMING: 42291000 CPU: 11687, 0.00847786/step Wall: 11687, 0.00847786/step, 18.1544 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42291000 1856.0455 10571.6309 6832.2593 82.8770 -67753.9521 -662.8767 0.0000 0.0000 21972.9358 -27101.0803 310.5107 -49074.0161 -26922.0824 311.7114 -19.1957 -14.2257 310753.0996 -0.8946 -0.8432 PRESSURE: 42291500 66.9262 -295.702 -88.3046 -295.702 128.59 157.864 -88.3046 157.864 58.0994 GPRESSURE: 42291500 30.0394 -294.8 -85.7405 -311.207 9.65414 185.138 -29.4005 211.209 191.834 PRESSAVG: 42291500 34.4135 -33.7219 -94.1613 -33.7219 -18.4676 48.6592 -94.1613 48.6592 30.0504 GPRESSAVG: 42291500 34.3257 -33.359 -93.0808 -35.8774 -18.7879 47.0841 -93.738 49.9543 30.6252 TIMING: 42291500 CPU: 11691.3, 0.00850587/step Wall: 11691.3, 0.00850587/step, 18.2132 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42291500 1831.5203 10440.3857 6832.7568 80.4723 -67958.3645 -471.0874 0.0000 0.0000 22025.2168 -27219.1000 311.2495 -49244.3169 -27050.1456 310.9669 84.5384 77.1758 310697.0817 15.3321 15.3877 LDB: ============= START OF LOAD BALANCING ============== 11693.5 LDB: ============== END OF LOAD BALANCING =============== 11693.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11693.5 LDB: ============= START OF LOAD BALANCING ============== 11693.9 LDB: Largest compute 127 load 0.039494 is 13.1% of average load 0.300817 LDB: Average compute 0.010209 is 3.4% of average load 0.300817 LDB: TIME 11693.9 LOAD: AVG 0.300817 MAX 0.327775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11693.9 LOAD: AVG 0.300817 MAX 0.327775 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11693.9 LOAD: AVG 0.300817 MAX 0.317121 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11693.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11693.9 PRESSURE: 42292000 -337.838 27.1049 -606.415 27.1049 -601.422 134.069 -606.415 134.069 -175.908 GPRESSURE: 42292000 -248.432 62.2353 -671.592 -137.305 -534.897 48.9056 -578.722 51.2478 -242.19 PRESSAVG: 42292000 2.34537 38.366 -30.9391 38.366 -29.1163 -53.4166 -30.9391 -53.4166 -6.14262 GPRESSAVG: 42292000 3.74003 39.0702 -30.5771 38.275 -26.3544 -55.707 -31.5696 -53.8921 -8.40552 TIMING: 42292000 CPU: 11695.6, 0.0085825/step Wall: 11695.6, 0.0085825/step, 18.3761 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42292000 1923.3802 10457.3569 6910.1318 73.9179 -67703.1344 -787.4943 0.0000 0.0000 21982.3401 -27143.5019 310.6435 -49125.8420 -26973.7003 311.1686 -371.7228 -341.8396 309999.6263 -10.9712 -10.3400 PRESSURE: 42292500 -5.418 -134.704 -269.026 -134.704 945.764 579.792 -269.026 579.792 -152.716 GPRESSURE: 42292500 -73.9922 -68.1555 -227.309 -303.905 849.59 618.333 -121.144 496.272 25.5245 PRESSAVG: 42292500 -16.1942 -44.6323 -69.5122 -44.6323 34.3501 25.6329 -69.5122 25.6329 31.7271 GPRESSAVG: 42292500 -15.4166 -43.7789 -69.498 -44.8333 32.5827 27.3188 -70.4693 28.9211 30.9022 TIMING: 42292500 CPU: 11699.9, 0.00859955/step Wall: 11699.9, 0.00859955/step, 18.4114 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42292500 1909.8370 10378.5112 6875.5935 81.2846 -67715.9452 -758.8675 0.0000 0.0000 21747.8876 -27481.6988 307.3304 -49229.5864 -27309.3078 309.5192 262.5434 267.0408 309615.4193 16.6277 16.0228 PRESSURE: 42293000 222.693 -132.909 -71.9814 -132.909 143.759 170.673 -71.9814 170.673 126.481 GPRESSURE: 42293000 368.649 -167.977 6.4168 -228.853 232.999 -28.9759 -100.852 143.549 34.7102 PRESSAVG: 42293000 9.23821 -49.7544 31.2654 -49.7544 -30.275 -27.9704 31.2654 -27.9704 28.9342 GPRESSAVG: 42293000 9.85215 -50.0792 31.0019 -47.4038 -30.8119 -29.917 30.8881 -25.8314 29.1169 TIMING: 42293000 CPU: 11704.1, 0.00856123/step Wall: 11704.1, 0.00856123/step, 18.3282 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42293000 1787.8468 10364.1698 6800.2554 81.7756 -67828.6099 -552.8573 0.0000 0.0000 22027.1296 -27320.2899 311.2765 -49347.4195 -27139.8414 309.8001 164.3112 212.1194 311622.5477 2.6325 2.7190 LDB: ============= START OF LOAD BALANCING ============== 11707.2 LDB: ============== END OF LOAD BALANCING =============== 11707.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11707.2 LDB: ============= START OF LOAD BALANCING ============== 11707.6 LDB: Largest compute 952 load 0.038801 is 13.0% of average load 0.297601 LDB: Average compute 0.010243 is 3.4% of average load 0.297601 LDB: TIME 11707.6 LOAD: AVG 0.297601 MAX 0.31583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11707.6 LOAD: AVG 0.297601 MAX 0.31583 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11707.6 LOAD: AVG 0.297601 MAX 0.313707 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11707.6 LDB: =============== DONE WITH MIGRATION ================ 11707.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42293500 192.364 -0.877284 -175.147 -0.877284 -189.939 -75.5638 -175.147 -75.5638 275.071 GPRESSURE: 42293500 206.223 0.702079 -80.9743 -82.5189 -129.7 -65.2522 -102 -128.804 191.213 PRESSAVG: 42293500 -9.80905 -50.9508 -19.6167 -50.9508 94.9837 5.99023 -19.6167 5.99024 10.1777 GPRESSAVG: 42293500 -6.77853 -50.1189 -18.9845 -55.2041 94.083 8.11761 -19.3114 4.68478 7.85476 TIMING: 42293500 CPU: 11708.4, 0.0084676/step Wall: 11708.4, 0.0084676/step, 18.1265 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42293500 1862.4172 10301.4029 6787.0658 83.0360 -67818.1967 -640.9744 0.0000 0.0000 21843.0320 -27582.2171 308.6749 -49425.2491 -27401.1080 309.5535 92.4985 89.2453 310522.2451 31.7841 31.7197 PRESSURE: 42294000 35.2563 103.077 -127.422 103.077 -309.305 -232.176 -127.422 -232.176 -64.4798 GPRESSURE: 42294000 -57.4292 133.245 -311.976 20.3505 -286.82 -275.845 78.4534 -264.133 85.9207 PRESSAVG: 42294000 9.62034 -6.32115 -24.83 -6.32115 -37.36 17.949 -24.83 17.949 -15.479 GPRESSAVG: 42294000 8.32203 -4.99186 -26.6092 -8.04718 -37.2655 18.1091 -26.982 18.9509 -14.8024 TIMING: 42294000 CPU: 11712.6, 0.00837746/step Wall: 11712.6, 0.00837746/step, 17.9324 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42294000 1892.5350 10287.9082 6824.5591 74.4943 -67688.4822 -661.5813 0.0000 0.0000 21943.5499 -27327.0170 310.0954 -49270.5669 -27151.4214 309.4808 -112.8430 -86.1096 310724.2203 -14.4062 -14.5819 PRESSURE: 42294500 -310.707 -156.858 -300.024 -156.858 -162.084 -296.021 -300.024 -296.021 374.697 GPRESSURE: 42294500 -269.569 -472.413 -321.83 59.4165 31.073 -282.412 -390.87 21.4935 356.641 PRESSAVG: 42294500 -28.3241 19.4342 -49.1484 19.4342 61.6656 70.3104 -49.1484 70.3104 15.3396 GPRESSAVG: 42294500 -27.887 19.223 -47.8749 19.9901 59.7445 71.9013 -49.5374 69.5072 16.981 TIMING: 42294500 CPU: 11716.7, 0.00836323/step Wall: 11716.7, 0.00836323/step, 17.9008 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42294500 1870.9600 10355.9646 6875.9356 70.7477 -67500.3028 -595.1008 0.0000 0.0000 21876.2318 -27045.5639 309.1441 -48921.7957 -26883.8242 310.1130 -32.6979 39.3819 310826.6231 16.2270 16.2795 LDB: ============= START OF LOAD BALANCING ============== 11720.6 LDB: ============== END OF LOAD BALANCING =============== 11720.7 LDB: =============== DONE WITH MIGRATION ================ 11720.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11721 LDB: Largest compute 952 load 0.040013 is 13.5% of average load 0.296298 LDB: Average compute 0.010171 is 3.4% of average load 0.296298 LDB: TIME 11721 LOAD: AVG 0.296298 MAX 0.319964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11721 LOAD: AVG 0.296298 MAX 0.319964 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11721 LOAD: AVG 0.296298 MAX 0.311937 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11721 LDB: =============== DONE WITH MIGRATION ================ 11721 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42295000 WRITING COORDINATES TO RESTART FILE AT STEP 42295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42295000 -166.764 -230.968 -7.38646 -230.968 329.311 393.075 -7.38646 393.075 -727.338 GPRESSURE: 42295000 -202.688 -116.123 67.3704 8.29443 468.813 321.88 7.83058 597.584 -809.224 PRESSAVG: 42295000 -56.9406 1.69707 -12.8875 1.69707 51.4134 -3.19099 -12.8875 -3.19099 -11.1665 GPRESSAVG: 42295000 -56.2344 2.40737 -14.7032 4.13807 52.1568 -1.99635 -11.7014 -1.18558 -10.9303 TIMING: 42295000 CPU: 11721, 0.00841811/step Wall: 11721, 0.00841811/step, 18.0171 hours remaining, 3833.011719 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: 42295000 1910.6803 10261.8376 6822.3893 85.1643 -67375.4246 -670.3033 0.0000 0.0000 21925.7729 -27039.8834 309.8442 -48965.6563 -26868.0852 310.7517 -188.2634 -181.0331 311287.3860 -5.5646 -5.0026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42295000 PRESSURE: 42295500 -39.9039 -150.563 123.642 -150.563 238.151 33.7978 123.642 33.7978 -294.737 GPRESSURE: 42295500 -51.5477 -83.7468 280.655 -236.662 274.815 -49.7024 48.1774 -97.5365 -251.765 PRESSAVG: 42295500 -48.857 -18.3699 -14.5878 -18.3699 25.8935 44.5855 -14.5878 44.5855 0.33389 GPRESSAVG: 42295500 -47.9537 -17.3944 -13.677 -16.5552 26.8766 46.1784 -14.0835 46.1612 0.746654 TIMING: 42295500 CPU: 11725.1, 0.00834064/step Wall: 11725.1, 0.00834064/step, 17.8501 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42295500 1869.6289 10376.3054 6844.0942 87.4866 -67760.5072 -613.4556 0.0000 0.0000 21964.9936 -27231.4540 310.3984 -49196.4476 -27061.5258 309.7123 -32.1636 -9.4992 311130.8209 -7.5432 -6.7768 PRESSURE: 42296000 -105.416 -126.663 -191.229 -126.663 345.283 100.43 -191.229 100.43 -372.059 GPRESSURE: 42296000 111.045 28.3207 -184.679 -398.135 327.319 133.355 -123.499 116.884 -481.715 PRESSAVG: 42296000 17.7824 1.26214 -20.6945 1.26214 64.3559 6.29151 -20.6945 6.29151 -7.57517 GPRESSAVG: 42296000 17.5233 1.95133 -21.7627 1.06034 65.702 6.45764 -19.9014 5.9539 -6.54743 TIMING: 42296000 CPU: 11729.3, 0.00838227/step Wall: 11729.3, 0.00838227/step, 17.9381 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42296000 1920.6361 10224.8998 6885.8114 82.4772 -67693.9261 -689.9039 0.0000 0.0000 22010.2983 -27259.7072 311.0386 -49270.0055 -27081.9161 309.8783 -44.0642 -14.4500 310793.8847 24.8544 25.5593 LDB: ============= START OF LOAD BALANCING ============== 11734.1 LDB: ============== END OF LOAD BALANCING =============== 11734.1 LDB: =============== DONE WITH MIGRATION ================ 11734.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11734.4 LDB: Largest compute 952 load 0.043436 is 14.6% of average load 0.296804 LDB: Average compute 0.010229 is 3.4% of average load 0.296804 LDB: TIME 11734.4 LOAD: AVG 0.296804 MAX 0.319738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11734.4 LOAD: AVG 0.296804 MAX 0.319738 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11734.4 LOAD: AVG 0.296804 MAX 0.313022 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11734.4 LDB: =============== DONE WITH MIGRATION ================ 11734.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42296500 -384.529 -183.321 76.518 -183.321 638.595 165.414 76.518 165.414 272.137 GPRESSURE: 42296500 -298.69 57.24 -11.2423 -157.741 409.831 126.108 5.46419 104.25 432.277 PRESSAVG: 42296500 41.6944 -81.9062 -5.10304 -81.9062 -0.702162 -50.121 -5.10304 -50.121 -15.4133 GPRESSAVG: 42296500 40.8725 -83.282 -4.62812 -80.05 0.47192 -52.6297 -6.89881 -48.8227 -14.6412 TIMING: 42296500 CPU: 11733.5, 0.00843343/step Wall: 11733.5, 0.00843343/step, 18.0464 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42296500 1875.4575 10344.8864 6809.4274 79.3962 -67741.7064 -497.3700 0.0000 0.0000 22187.4027 -26942.5062 313.5414 -49129.9089 -26767.4393 310.8645 175.4011 181.1390 310755.4033 8.5263 8.9011 PRESSURE: 42297000 159.048 5.63702 271.452 5.63702 -552.2 -12.8121 271.452 -12.8121 -615.947 GPRESSURE: 42297000 -63.5444 -9.95783 155.457 23.7941 -367.201 -25.4043 171.534 -63.9889 -582.664 PRESSAVG: 42297000 -0.971997 43.3556 33.0082 43.3556 -31.936 -49.2106 33.0082 -49.2106 -17.2067 GPRESSAVG: 42297000 -0.154864 41.7919 32.078 44.41 -31.0404 -49.9071 34.7856 -49.5671 -16.7547 TIMING: 42297000 CPU: 11737.7, 0.00843261/step Wall: 11737.7, 0.00843261/step, 18.0435 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42297000 1904.3239 10381.8637 6887.2229 72.4487 -67478.6818 -766.3282 0.0000 0.0000 21719.3541 -27279.7966 306.9272 -48999.1508 -27118.2502 310.5968 -336.3663 -337.8031 311287.4165 -16.7049 -15.9833 PRESSURE: 42297500 358.719 157.46 -179.55 157.46 455.325 -8.32323 -179.55 -8.32323 -549.202 GPRESSURE: 42297500 233.622 171.608 -183.941 302.366 509.611 47.2804 -154.007 23.5999 -479.898 PRESSAVG: 42297500 -7.94236 -1.65521 -43.3156 -1.65521 16.6878 -5.1515 -43.3156 -5.1515 -12.1495 GPRESSAVG: 42297500 -9.24433 -1.0545 -42.1747 -1.03959 17.8723 -4.36415 -45.565 -4.64805 -15.2302 TIMING: 42297500 CPU: 11742, 0.00842852/step Wall: 11742, 0.00842852/step, 18.0335 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42297500 1848.4118 10266.1831 6802.8068 80.9451 -67805.3520 -382.9165 0.0000 0.0000 22041.4555 -27148.4662 311.4789 -49189.9216 -26974.0066 309.9473 88.2808 87.7781 310602.1304 -1.1347 -2.2007 LDB: ============= START OF LOAD BALANCING ============== 11747.6 LDB: ============== END OF LOAD BALANCING =============== 11747.6 LDB: =============== DONE WITH MIGRATION ================ 11747.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11747.9 LDB: Largest compute 952 load 0.039823 is 13.4% of average load 0.297664 LDB: Average compute 0.010213 is 3.4% of average load 0.297664 LDB: TIME 11747.9 LOAD: AVG 0.297664 MAX 0.325202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11747.9 LOAD: AVG 0.297664 MAX 0.325202 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11747.9 LOAD: AVG 0.297664 MAX 0.313932 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11747.9 LDB: =============== DONE WITH MIGRATION ================ 11747.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42298000 -158.782 -506.465 -191.293 -506.465 769.9 -215.558 -191.293 -215.558 93.9452 GPRESSURE: 42298000 -107.348 -458.484 -104.854 -429.238 661.722 -279.717 -96.1758 -146.798 193.435 PRESSAVG: 42298000 -42.3889 14.8373 -17.4061 14.8373 -8.76415 20.9939 -17.4061 20.9939 -12.0035 GPRESSAVG: 42298000 -44.3337 13.1431 -17.005 16.0179 -9.05999 19.8174 -17.0582 22.0374 -10.7251 TIMING: 42298000 CPU: 11746.2, 0.00842562/step Wall: 11746.2, 0.00842562/step, 18.0261 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42298000 1900.5553 10414.2287 6798.2343 78.9994 -67938.0342 -646.1425 0.0000 0.0000 21795.9848 -27596.1742 308.0101 -49392.1590 -27420.0950 310.2272 235.0210 249.2697 310208.8033 -21.0522 -21.3730 PRESSURE: 42298500 146.84 0.574666 63.8295 0.574666 417.625 63.6454 63.8295 63.6454 306.026 GPRESSURE: 42298500 92.986 -31.8236 -8.54516 -119.749 404.723 109.096 226.672 129.654 394.221 PRESSAVG: 42298500 5.87553 -23.4249 -66.0887 -23.4249 -8.50756 -64.2374 -66.0887 -64.2374 20.1324 GPRESSAVG: 42298500 4.45562 -24.4381 -66.9316 -22.9652 -8.82656 -61.4146 -65.9508 -64.5442 20.963 TIMING: 42298500 CPU: 11750.4, 0.00836198/step Wall: 11750.4, 0.00836198/step, 17.8888 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42298500 1894.3932 10399.3318 6828.2398 90.4984 -68068.0736 -514.9131 0.0000 0.0000 21768.0107 -27602.5127 307.6148 -49370.5234 -27443.2979 308.7154 290.1641 297.3101 310750.5693 5.8335 5.5307 PRESSURE: 42299000 -73.2548 -117.857 -106.107 -117.857 65.983 169.443 -106.107 169.443 24.6338 GPRESSURE: 42299000 63.3666 -82.8141 -166.138 -141.195 -22.7032 122.129 -101.109 -122.583 -0.775087 PRESSAVG: 42299000 -11.6171 25.5871 -16.8866 25.5871 3.11779 10.1444 -16.8866 10.1444 -20.539 GPRESSAVG: 42299000 -10.0824 23.9502 -17.223 23.2318 2.5144 9.93289 -19.2682 11.4888 -20.9898 TIMING: 42299000 CPU: 11754.5, 0.00835775/step Wall: 11754.5, 0.00835775/step, 17.8786 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42299000 1853.6002 10303.3763 6825.8074 73.7953 -67937.1390 -612.0232 0.0000 0.0000 22025.9858 -27466.5972 311.2603 -49492.5830 -27294.7591 308.6049 5.7873 13.2961 309769.8601 -9.6794 -9.5193 PRESSURE: 42299500 -327.161 98.6186 489.52 98.6186 468.634 258.582 489.52 258.582 103.364 GPRESSURE: 42299500 -265.706 95.1861 445.012 144.426 448.094 171.125 303.385 110.929 70.0168 PRESSAVG: 42299500 17.3638 -77.1166 -51.2693 -77.1166 -22.7679 -65.9168 -51.2693 -65.9168 -12.401 GPRESSAVG: 42299500 18.4706 -75.9809 -51.348 -77.8197 -20.2719 -66.1396 -51.02 -68.6775 -13.4281 TIMING: 42299500 CPU: 11758.7, 0.00841847/step Wall: 11758.7, 0.00841847/step, 18.0073 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42299500 1884.9386 10400.1274 6829.4964 83.8316 -67834.3699 -562.2726 0.0000 0.0000 21709.0884 -27489.1600 306.7821 -49198.2484 -27312.5883 309.8257 81.6126 84.1350 310569.6002 -5.9350 -5.0764 LDB: ============= START OF LOAD BALANCING ============== 11761 LDB: ============== END OF LOAD BALANCING =============== 11761 LDB: =============== DONE WITH MIGRATION ================ 11761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11761.3 LDB: Largest compute 3055 load 0.038188 is 12.9% of average load 0.297018 LDB: Average compute 0.010207 is 3.4% of average load 0.297018 LDB: TIME 11761.3 LOAD: AVG 0.297018 MAX 0.326776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11761.3 LOAD: AVG 0.297018 MAX 0.326776 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11761.3 LOAD: AVG 0.297018 MAX 0.313211 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11761.3 LDB: =============== DONE WITH MIGRATION ================ 11761.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42300000 WRITING COORDINATES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42300000 823.481 -317.784 186.087 -317.784 -256.004 -68.6767 186.087 -68.6767 95.0926 GPRESSURE: 42300000 790.367 22.3948 105.203 -320.596 -97.8077 -5.97631 87.7208 -168.734 23.6153 PRESSAVG: 42300000 80.1501 7.32476 20.5204 7.32476 -6.82715 -45.1758 20.5204 -45.1758 -4.3678 GPRESSAVG: 42300000 79.4616 8.9699 19.9225 6.11639 -5.04934 -48.5441 23.3713 -45.1365 -3.3143 TIMING: 42300000 CPU: 11763, 0.00852661/step Wall: 11763, 0.00852661/step, 18.2375 hours remaining, 3833.011719 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: 42300000 1860.8886 10331.3173 6822.0554 71.9844 -67932.1383 -452.5398 0.0000 0.0000 22063.7858 -27234.6466 311.7945 -49298.4324 -27063.6776 309.9419 220.8563 238.7249 311125.1602 22.9851 23.6993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42300000 PRESSURE: 42300500 532.773 44.7011 36.0537 44.7011 -388.974 109.896 36.0537 109.896 157.687 GPRESSURE: 42300500 440.05 61.7412 -63.4042 12.7239 -172.743 28.5745 -16.3158 164.61 119.229 PRESSAVG: 42300500 23.8925 -29.9325 -42.7049 -29.9325 -33.9333 -5.87952 -42.7049 -5.87952 9.80373 GPRESSAVG: 42300500 24.1022 -28.5419 -41.0912 -31.1868 -33.3779 -4.96055 -42.3992 -9.13947 9.39806 TIMING: 42300500 CPU: 11767.2, 0.00844931/step Wall: 11767.2, 0.00844931/step, 18.071 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42300500 1858.3519 10455.5711 6828.5583 86.0475 -67845.4161 -592.6231 0.0000 0.0000 21920.4804 -27289.0301 309.7694 -49209.5105 -27119.0131 309.8916 100.4952 128.8452 309589.4282 -0.0790 0.0408 PRESSURE: 42301000 -252.8 14.5939 -51.763 14.5939 -257.534 83.2031 -51.763 83.2031 512.629 GPRESSURE: 42301000 -137.813 63.6037 -178.162 12.6475 -132.688 -35.9744 -137.621 67.1639 367.47 PRESSAVG: 42301000 82.051 -35.346 -65.4843 -35.346 -63.3843 -10.0809 -65.4843 -10.0809 13.9087 GPRESSAVG: 42301000 83.5605 -36.6916 -64.4614 -36.8979 -64.0046 -12.4741 -65.2866 -9.70744 14.827 TIMING: 42301000 CPU: 11771.5, 0.00850487/step Wall: 11771.5, 0.00850487/step, 18.1886 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42301000 1876.8660 10258.1282 6786.2764 84.1926 -67651.5179 -766.5888 0.0000 0.0000 22086.8799 -27325.7637 312.1209 -49412.6436 -27144.7407 310.9860 0.7650 32.3230 310642.4456 10.8585 11.4609 LDB: ============= START OF LOAD BALANCING ============== 11774.6 LDB: ============== END OF LOAD BALANCING =============== 11774.6 LDB: =============== DONE WITH MIGRATION ================ 11774.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11774.9 LDB: Largest compute 754 load 0.042486 is 14.3% of average load 0.296584 LDB: Average compute 0.010230 is 3.4% of average load 0.296584 LDB: TIME 11774.9 LOAD: AVG 0.296584 MAX 0.323964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11774.9 LOAD: AVG 0.296584 MAX 0.323964 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11774.9 LOAD: AVG 0.296584 MAX 0.312242 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11774.9 LDB: =============== DONE WITH MIGRATION ================ 11774.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42301500 -676.678 -273.321 194.37 -273.321 -552.761 -60.7895 194.37 -60.7895 -328.485 GPRESSURE: 42301500 -515.391 -264.45 216.177 -178.714 -610.765 -169.937 102.427 -174.569 -371.025 PRESSAVG: 42301500 -7.7841 -16.2136 -18.6772 -16.2136 -66.0552 -2.92668 -18.6772 -2.92668 8.72384 GPRESSAVG: 42301500 -4.73474 -16.5703 -18.318 -14.5989 -65.763 -1.09244 -17.5506 -4.48729 8.63607 TIMING: 42301500 CPU: 11775.7, 0.00848322/step Wall: 11775.7, 0.00848322/step, 18.1411 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42301500 1892.4626 10396.7224 6823.8589 80.5805 -67724.8264 -652.2021 0.0000 0.0000 22094.4050 -27088.9991 312.2272 -49183.4041 -26919.7912 310.1885 -519.3080 -499.0602 310362.8218 -21.7052 -20.6206 PRESSURE: 42302000 -441.855 -7.89463 271.066 -7.89463 -389.423 -36.8566 271.066 -36.8566 -293.548 GPRESSURE: 42302000 -211.535 -45.096 336.88 63.3547 -434.05 105.155 20.6567 -133.848 -383.745 PRESSAVG: 42302000 53.9777 -18.5666 20.6927 -18.5666 -76.18 -34.5381 20.6927 -34.5381 25.908 GPRESSAVG: 42302000 52.2103 -19.3183 19.6219 -19.8785 -77.5663 -34.3087 18.2208 -33.5058 24.72 TIMING: 42302000 CPU: 11779.9, 0.00840368/step Wall: 11779.9, 0.00840368/step, 17.9699 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42302000 1870.3356 10300.6098 6860.2592 81.3187 -67795.7284 -704.6349 0.0000 0.0000 22199.5647 -27188.2754 313.7133 -49387.8401 -27001.7361 311.0398 -374.9419 -343.1101 311236.1812 1.2352 -0.2120 PRESSURE: 42302500 297.131 26.1588 64.1053 26.1588 98.2185 -257.173 64.1053 -257.173 59.9133 GPRESSURE: 42302500 142.09 1.40318 -37.192 35.9298 297.487 -165.751 32.2846 -142.322 169.724 PRESSAVG: 42302500 59.4184 5.16631 -10.9263 5.16631 -22.9004 1.53272 -10.9263 1.53272 13.0805 GPRESSAVG: 42302500 57.6377 6.05927 -9.86636 4.67458 -23.701 1.97095 -10.2201 2.54759 14.2398 TIMING: 42302500 CPU: 11784.1, 0.00837494/step Wall: 11784.1, 0.00837494/step, 17.9073 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42302500 1855.3138 10504.3082 6829.2802 90.7187 -67883.7024 -607.1521 0.0000 0.0000 21964.9726 -27246.2611 310.3981 -49211.2337 -27069.4064 311.1239 151.7544 203.1004 311183.8856 16.5328 16.0588 LDB: ============= START OF LOAD BALANCING ============== 11788 LDB: ============== END OF LOAD BALANCING =============== 11788 LDB: =============== DONE WITH MIGRATION ================ 11788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11788.4 LDB: Largest compute 127 load 0.040225 is 13.6% of average load 0.296738 LDB: Average compute 0.010189 is 3.4% of average load 0.296738 LDB: TIME 11788.4 LOAD: AVG 0.296738 MAX 0.318343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11788.4 LOAD: AVG 0.296738 MAX 0.318343 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11788.4 LOAD: AVG 0.296738 MAX 0.312192 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11788.4 LDB: =============== DONE WITH MIGRATION ================ 11788.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42303000 153.479 204.343 -159.272 204.343 82.0956 -295.279 -159.272 -295.279 662.341 GPRESSURE: 42303000 121.39 105.335 -209.528 188.235 222.456 -137.237 -289.038 -174.02 521.07 PRESSAVG: 42303000 57.4698 -96.1518 -16.8665 -96.1518 -38.0165 43.439 -16.8665 43.439 28.9853 GPRESSAVG: 42303000 56.3159 -97.3741 -16.8935 -95.1496 -38.1328 45.0453 -17.3366 42.7247 26.2831 TIMING: 42303000 CPU: 11788.3, 0.00837982/step Wall: 11788.3, 0.00837982/step, 17.9165 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42303000 1848.8735 10309.3127 6859.0859 71.2924 -67845.6144 -586.2623 0.0000 0.0000 22023.5875 -27319.7247 311.2264 -49343.3122 -27142.2213 310.9573 299.3054 288.3054 311305.5952 16.1462 14.8221 PRESSURE: 42303500 220.401 52.8648 91.4721 52.8648 304.684 -143.863 91.4721 -143.863 404.778 GPRESSURE: 42303500 189.469 -3.68706 121.444 193.363 224.082 -75.9241 -42.42 -90.7287 543.085 PRESSAVG: 42303500 5.45199 -34.7984 13.4992 -34.7984 31.166 -81.727 13.4992 -81.727 17.1134 GPRESSAVG: 42303500 4.5177 -34.7928 15.7663 -33.3436 29.5235 -84.3166 11.6394 -80.0502 20.1425 TIMING: 42303500 CPU: 11792.5, 0.00834994/step Wall: 11792.5, 0.00834994/step, 17.8515 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42303500 1882.6383 10240.0421 6796.3949 77.6052 -67662.9023 -554.6658 0.0000 0.0000 21970.3278 -27250.5598 310.4738 -49220.8876 -27081.8260 309.6482 309.9544 318.8785 310913.4241 17.9105 18.0612 PRESSURE: 42304000 -675.277 -149.419 -54.6657 -149.419 267.768 -3.71283 -54.6657 -3.71283 -424.128 GPRESSURE: 42304000 -488.948 -91.0871 46.8451 -183.113 118.13 -15.4135 -86.765 122.729 -446.742 PRESSAVG: 42304000 30.3244 -34.0516 -22.288 -34.0516 -14.3954 40.3991 -22.288 40.3991 39.1165 GPRESSAVG: 42304000 31.0895 -33.2716 -23.8997 -34.6354 -15.0441 41.2502 -23.0313 39.9043 39.0826 TIMING: 42304000 CPU: 11796.7, 0.00836998/step Wall: 11796.7, 0.00836998/step, 17.8932 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42304000 1842.7142 10315.3062 6829.9798 75.2545 -67668.9964 -804.1579 0.0000 0.0000 22121.2234 -27288.6762 312.6062 -49409.8996 -27108.5111 310.3586 -277.2123 -272.5199 311041.2025 18.3485 18.3760 LDB: ============= START OF LOAD BALANCING ============== 11801.4 LDB: ============== END OF LOAD BALANCING =============== 11801.4 LDB: =============== DONE WITH MIGRATION ================ 11801.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11801.8 LDB: Largest compute 952 load 0.039889 is 13.4% of average load 0.297562 LDB: Average compute 0.010216 is 3.4% of average load 0.297562 LDB: TIME 11801.8 LOAD: AVG 0.297562 MAX 0.323868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11801.8 LOAD: AVG 0.297562 MAX 0.323868 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11801.8 LOAD: AVG 0.297562 MAX 0.313869 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11801.8 LDB: =============== DONE WITH MIGRATION ================ 11801.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42304500 -239.023 210.708 96.5394 210.708 -221.093 -270.984 96.5394 -270.984 -33.6853 GPRESSURE: 42304500 -331.689 189.919 49.9054 388.419 36.3415 -101.931 299.851 -180.864 -29.1784 PRESSAVG: 42304500 33.4878 8.29627 27.5629 8.29627 7.5141 2.17447 27.5629 2.17447 43.7022 GPRESSAVG: 42304500 33.0039 6.21002 29.2356 8.84469 8.94375 1.25181 28.0901 0.495983 40.8344 TIMING: 42304500 CPU: 11800.9, 0.00842236/step Wall: 11800.9, 0.00842236/step, 18.004 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42304500 1887.9715 10305.7017 6792.5481 64.8582 -67893.1442 -619.7871 0.0000 0.0000 22018.3780 -27443.4738 311.1528 -49461.8518 -27272.3002 310.3645 -164.6003 -108.1754 310896.2388 28.2347 27.5940 WRITING COORDINATES TO DCD FILE AT STEP 42305000 WRITING COORDINATES TO RESTART FILE AT STEP 42305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42305000 -41.3889 -74.1169 -216.113 -74.1169 -310.845 -124.357 -216.113 -124.357 280.408 GPRESSURE: 42305000 18.6251 -148.518 -273.186 -97.3823 -284.064 -3.69304 -202.162 -370.875 302.003 PRESSAVG: 42305000 45.2837 22.4313 -30.8917 22.4313 -36.3134 -85.7511 -30.8917 -85.7511 -8.9964 GPRESSAVG: 42305000 43.7843 25.6944 -32.3353 23.1506 -39.0492 -87.0178 -30.1203 -86.1326 -7.62029 TIMING: 42305000 CPU: 11805, 0.00834273/step Wall: 11805, 0.00834273/step, 17.8326 hours remaining, 3833.011719 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: 42305000 1926.2359 10451.2501 6843.5108 97.4439 -67553.0652 -709.8481 0.0000 0.0000 21813.4064 -27131.0663 308.2563 -48944.4727 -26956.4899 310.2036 -23.9417 12.1883 311951.9598 -0.0087 -0.9617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42305000 PRESSURE: 42305500 -391.94 -217.564 -307.571 -217.564 468.194 -721.058 -307.571 -721.058 264.439 GPRESSURE: 42305500 -352.214 -125.051 -274.577 -381.722 537.034 -906.935 -278.458 -500.353 192.354 PRESSAVG: 42305500 -23.057 -46.0926 -48.8706 -46.0926 8.78694 30.4055 -48.8706 30.4055 -8.433 GPRESSAVG: 42305500 -23.3696 -48.0814 -49.772 -47.859 8.56586 28.7618 -50.8002 31.1359 -6.88209 TIMING: 42305500 CPU: 11809.3, 0.00842075/step Wall: 11809.3, 0.00842075/step, 17.9982 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42305500 1899.5259 10464.7023 6849.8440 90.0507 -67926.9324 -506.2761 0.0000 0.0000 22020.2663 -27108.8193 311.1795 -49129.0856 -26936.1718 310.6982 113.5642 125.7246 310629.4312 -7.5677 -7.2286 LDB: ============= START OF LOAD BALANCING ============== 11814.9 LDB: ============== END OF LOAD BALANCING =============== 11814.9 LDB: =============== DONE WITH MIGRATION ================ 11814.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11815.2 LDB: Largest compute 127 load 0.041375 is 14.0% of average load 0.295966 LDB: Average compute 0.010180 is 3.4% of average load 0.295966 LDB: TIME 11815.2 LOAD: AVG 0.295966 MAX 0.316461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11815.2 LOAD: AVG 0.295966 MAX 0.316461 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11815.2 LOAD: AVG 0.295966 MAX 0.311847 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11815.2 LDB: =============== DONE WITH MIGRATION ================ 11815.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42306000 408.608 -145.477 481.132 -145.477 328.808 -285.316 481.132 -285.316 123.742 GPRESSURE: 42306000 341.172 -153.893 428.157 101.442 471.873 -239.172 327.129 -398.787 88.3662 PRESSAVG: 42306000 -56.073 -53.5864 23.1366 -53.5864 -16.8975 -30.8345 23.1366 -30.8345 2.26673 GPRESSAVG: 42306000 -55.76 -53.8527 23.2704 -52.5123 -17.6344 -29.1747 24.0583 -32.2334 1.92611 TIMING: 42306000 CPU: 11813.5, 0.00844849/step Wall: 11813.5, 0.00844849/step, 18.0563 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42306000 1874.2530 10284.5177 6872.2698 87.2959 -67916.9114 -489.2602 0.0000 0.0000 22127.3255 -27160.5098 312.6924 -49287.8353 -26984.0761 311.9000 287.0527 300.4702 311462.3463 -23.5679 -23.8228 PRESSURE: 42306500 71.4929 -164.3 -508.396 -164.3 204.102 -173.893 -508.396 -173.893 529.613 GPRESSURE: 42306500 86.4814 -113.758 -435.803 -313.855 167.117 -168.875 -335.719 -86.5766 598.682 PRESSAVG: 42306500 -28.2288 -14.3498 -41.1893 -14.3498 85.0576 -31.5802 -41.1893 -31.5802 -8.2322 GPRESSAVG: 42306500 -28.1569 -15.3092 -42.3688 -13.5692 84.1364 -33.3392 -38.9081 -32.326 -6.6524 TIMING: 42306500 CPU: 11817.7, 0.00838868/step Wall: 11817.7, 0.00838868/step, 17.9273 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42306500 1893.4346 10459.0212 6817.3770 104.0069 -67701.6782 -570.8666 0.0000 0.0000 21966.2762 -27032.4289 310.4165 -48998.7051 -26865.4344 311.4034 268.4026 284.0935 312229.5277 16.1989 16.4424 PRESSURE: 42307000 -200.356 126.874 153.963 126.874 71.5161 7.73705 153.963 7.73705 98.8617 GPRESSURE: 42307000 -164.742 53.0195 216.224 196.953 10.1038 111.46 107.814 -153.754 177.686 PRESSAVG: 42307000 -7.58254 -28.8115 -10.7634 -28.8115 12.2936 11.4747 -10.7634 11.4747 38.3474 GPRESSAVG: 42307000 -9.12381 -28.706 -9.50421 -28.5297 11.2432 12.3086 -12.2529 12.5435 40.1565 TIMING: 42307000 CPU: 11821.9, 0.00844189/step Wall: 11821.9, 0.00844189/step, 18.0398 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42307000 1931.9970 10276.6287 6812.2110 84.0028 -67770.9995 -494.1265 0.0000 0.0000 22135.3253 -27024.9613 312.8055 -49160.2866 -26848.4892 311.1184 -9.9929 7.6825 311038.5971 14.3528 14.0920 PRESSURE: 42307500 528.094 175.383 -189.627 175.383 172.209 -21.9738 -189.627 -21.9738 500.431 GPRESSURE: 42307500 521.533 256.577 -82.7371 138.961 311.05 -105.655 -162.734 -77.8169 515.607 PRESSAVG: 42307500 54.0905 -30.0073 -41.309 -30.0073 -0.733104 11.234 -41.309 11.234 3.47911 GPRESSAVG: 42307500 54.5366 -30.3488 -44.1117 -29.2731 0.835935 10.5573 -40.7812 10.829 2.46755 TIMING: 42307500 CPU: 11826.1, 0.00841338/step Wall: 11826.1, 0.00841338/step, 17.9778 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42307500 1833.3888 10254.7296 6830.2502 80.5642 -67661.6463 -545.6335 0.0000 0.0000 21999.6130 -27208.7340 310.8876 -49208.3470 -27038.0501 311.1464 400.2446 449.3966 310312.5990 18.9455 19.2800 LDB: ============= START OF LOAD BALANCING ============== 11828.3 LDB: ============== END OF LOAD BALANCING =============== 11828.3 LDB: =============== DONE WITH MIGRATION ================ 11828.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11828.7 LDB: Largest compute 127 load 0.042258 is 13.9% of average load 0.303976 LDB: Average compute 0.010244 is 3.4% of average load 0.303976 LDB: TIME 11828.7 LOAD: AVG 0.303976 MAX 0.326597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11828.7 LOAD: AVG 0.303976 MAX 0.326597 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11828.7 LOAD: AVG 0.303976 MAX 0.320293 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11828.7 LDB: =============== DONE WITH MIGRATION ================ 11828.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42308000 -1.99018 -122.062 -98.5575 -122.062 118.434 -611.833 -98.5575 -611.833 72.7395 GPRESSURE: 42308000 93.5023 -50.4942 -120.566 -315.87 17.5469 -460.673 107.456 -516.989 203.629 PRESSAVG: 42308000 39.9675 -32.7776 -51.2541 -32.7776 -48.228 38.135 -51.2541 38.135 41.0046 GPRESSAVG: 42308000 40.2498 -35.6818 -50.7837 -29.8398 -48.3343 36.966 -48.1232 40.4214 41.5227 TIMING: 42308000 CPU: 11830.4, 0.00850829/step Wall: 11830.4, 0.00850829/step, 18.1794 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42308000 1856.5074 10306.5210 6834.8181 82.8451 -67907.2786 -610.1206 0.0000 0.0000 21945.7113 -27490.9963 310.1259 -49436.7076 -27332.7032 309.0863 63.0611 104.8927 310139.7156 10.9147 11.1461 PRESSURE: 42308500 205.305 257.789 -30.2002 257.789 -21.946 -162.807 -30.2002 -162.807 174.851 GPRESSURE: 42308500 177.647 16.9234 -127.113 237.59 26.6381 -108.567 -135.363 0.424199 147.346 PRESSAVG: 42308500 -43.3808 -32 -12.2325 -32 54.988 27.8796 -12.2325 27.8796 18.8312 GPRESSAVG: 42308500 -46.0877 -29.8911 -10.3487 -30.3639 53.3308 28.8717 -14.4599 28.4358 19.6772 TIMING: 42308500 CPU: 11834.6, 0.00854033/step Wall: 11834.6, 0.00854033/step, 18.2466 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42308500 1826.2493 10355.4909 6854.9525 86.7823 -67780.4647 -687.7196 0.0000 0.0000 22018.0702 -27326.6391 311.1485 -49344.7093 -27151.3028 309.4998 119.4032 117.2103 310096.1897 10.1461 8.9734 PRESSURE: 42309000 212.854 -26.3607 295.182 -26.3607 -0.804711 664.533 295.182 664.533 51.318 GPRESSURE: 42309000 113.481 -99.5955 222.882 -123.049 136.332 681.534 198.959 336.91 45.5137 PRESSAVG: 42309000 -12.0851 -27.8695 2.81628 -27.8695 47.7179 -44.9985 2.81628 -44.9985 -8.81763 GPRESSAVG: 42309000 -10.8241 -27.7483 2.87712 -26.2701 48.3066 -46.1546 3.11681 -46.3479 -9.73228 TIMING: 42309000 CPU: 11838.8, 0.00841563/step Wall: 11838.8, 0.00841563/step, 17.9791 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42309000 1868.8871 10381.0954 6900.5422 97.0248 -67694.3424 -602.7632 0.0000 0.0000 22030.9954 -27018.5607 311.3311 -49049.5561 -26836.5015 310.5841 87.7891 98.4422 309578.7463 8.9384 9.2501 LDB: ============= START OF LOAD BALANCING ============== 11841.9 LDB: ============== END OF LOAD BALANCING =============== 11841.9 LDB: =============== DONE WITH MIGRATION ================ 11841.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11842.3 LDB: Largest compute 754 load 0.039730 is 13.4% of average load 0.296593 LDB: Average compute 0.010236 is 3.5% of average load 0.296593 LDB: TIME 11842.3 LOAD: AVG 0.296593 MAX 0.319689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11842.3 LOAD: AVG 0.296593 MAX 0.319689 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11842.3 LOAD: AVG 0.296593 MAX 0.312761 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11842.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11842.3 PRESSURE: 42309500 -277.617 -21.9634 260.699 -21.9634 -311.745 -214.407 260.699 -214.407 -614.101 GPRESSURE: 42309500 -341.343 12.2418 151.552 -9.69793 -281.164 -156.861 316.916 -325.213 -514.667 PRESSAVG: 42309500 -12.9303 29.6714 5.51583 29.6714 -34.1873 21.4877 5.51583 21.4877 1.43308 GPRESSAVG: 42309500 -14.8784 32.1057 6.00993 28.0866 -34.7239 23.1636 6.08918 22.3406 1.07999 TIMING: 42309500 CPU: 11843.1, 0.00843087/step Wall: 11843.1, 0.00843087/step, 18.0104 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42309500 1830.7509 10320.4931 6841.8352 94.1138 -67442.6615 -849.7389 0.0000 0.0000 22050.5415 -27154.6657 311.6073 -49205.2072 -26984.0982 310.5750 -401.1545 -379.0582 311650.5029 -15.2282 -16.1741 WRITING COORDINATES TO DCD FILE AT STEP 42310000 WRITING COORDINATES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42310000 26.7813 42.8908 -77.9581 42.8908 -372.153 15.0694 -77.9581 15.0694 -267.202 GPRESSURE: 42310000 -71.3289 91.2524 66.6229 -31.8264 -328.549 91.353 -194.719 98.388 -105.124 PRESSAVG: 42310000 27.2473 -6.08185 -24.2576 -6.08185 41.1929 -50.1273 -24.2576 -50.1273 8.71678 GPRESSAVG: 42310000 26.6893 -7.92484 -23.1359 -6.17819 41.8511 -50.0598 -21.6342 -50.6922 7.91362 TIMING: 42310000 CPU: 11847.2, 0.00838041/step Wall: 11847.2, 0.00838041/step, 17.9015 hours remaining, 3833.011719 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: 42310000 1856.9680 10317.7315 6814.4265 72.9586 -67519.1249 -803.7545 0.0000 0.0000 22019.6084 -27241.1865 311.1702 -49260.7948 -27062.5517 310.0002 -204.1911 -168.3338 310802.4287 25.7190 25.4847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42310000 PRESSURE: 42310500 -133.975 139.735 344.38 139.735 -696.881 -107.115 344.38 -107.115 38.4186 GPRESSURE: 42310500 -282.369 165.556 412.313 187.915 -585.347 -170.789 285.673 28.9724 126.447 PRESSAVG: 42310500 13.8906 63.3019 5.54823 63.3019 -63.0578 31.9792 5.54823 31.9792 8.43972 GPRESSAVG: 42310500 15.4948 62.8261 5.30057 61.687 -63.1339 33.6345 7.3199 31.2886 8.55697 TIMING: 42310500 CPU: 11851.4, 0.00836786/step Wall: 11851.4, 0.00836786/step, 17.8735 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42310500 1832.0295 10282.7425 6841.4490 91.1148 -67834.0438 -666.5520 0.0000 0.0000 21911.3781 -27541.8818 309.6407 -49453.2599 -27362.0780 309.2804 -264.1459 -247.0897 310856.1159 -13.5758 -13.0274 LDB: ============= START OF LOAD BALANCING ============== 11855.3 LDB: ============== END OF LOAD BALANCING =============== 11855.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11855.3 LDB: ============= START OF LOAD BALANCING ============== 11855.7 LDB: Largest compute 143 load 0.040394 is 13.6% of average load 0.296151 LDB: Average compute 0.010205 is 3.4% of average load 0.296151 LDB: TIME 11855.7 LOAD: AVG 0.296151 MAX 0.317055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11855.7 LOAD: AVG 0.296151 MAX 0.317055 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11855.7 LOAD: AVG 0.296151 MAX 0.31228 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11855.7 LDB: =============== DONE WITH MIGRATION ================ 11855.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42311000 -153.315 41.1565 -17.7478 41.1565 -212.217 -203.951 -17.7478 -203.951 172.034 GPRESSURE: 42311000 -102.42 84.9614 -26.8224 54.7816 -93.2845 -195.123 -35.3674 -101.521 132.255 PRESSAVG: 42311000 -21.9565 25.0666 60.505 25.0666 -1.83488 -38.3555 60.505 -38.3555 10.6148 GPRESSAVG: 42311000 -22.1493 25.5763 61.085 27.1779 -2.98702 -36.5888 61.2869 -37.9128 11.1745 TIMING: 42311000 CPU: 11855.6, 0.0084013/step Wall: 11855.6, 0.0084013/step, 17.9438 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42311000 1811.7199 10233.9401 6865.1920 90.1369 -67762.3175 -532.4896 0.0000 0.0000 21822.7983 -27471.0201 308.3890 -49293.8184 -27305.7007 308.7620 -64.4995 -21.1497 311233.1646 -4.3922 -4.6540 PRESSURE: 42311500 464.94 -1.69628 402.27 -1.69628 -392.888 -0.516391 402.27 -0.516391 -616.887 GPRESSURE: 42311500 402.553 -49.9015 381.891 -100.496 -260.297 -73.9383 500.262 6.32529 -583.224 PRESSAVG: 42311500 -5.05647 85.319 13.308 85.319 -19.7414 10.6464 13.308 10.6464 42.4407 GPRESSAVG: 42311500 -5.72713 85.4099 13.7905 85.7585 -18.3397 9.75591 12.0915 10.8131 41.9692 TIMING: 42311500 CPU: 11859.8, 0.00844276/step Wall: 11859.8, 0.00844276/step, 18.0312 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42311500 1885.4812 10366.2141 6853.9469 88.4964 -67543.3131 -667.7585 0.0000 0.0000 22023.8793 -26993.0537 311.2306 -49016.9330 -26817.9534 310.0226 -181.6113 -146.9894 311726.9845 5.8809 5.9674 PRESSURE: 42312000 356.955 -309.622 26.2913 -309.622 -36.7528 -105.388 26.2913 -105.388 -417.18 GPRESSURE: 42312000 330.292 -160.564 98.5287 -310.164 -34.4068 -145.347 -87.1905 95.0489 -282.434 PRESSAVG: 42312000 -33.4671 25.1948 57.8037 25.1948 61.4684 2.04803 57.8037 2.04803 -4.39865 GPRESSAVG: 42312000 -35.0251 25.1044 57.3565 22.8886 62.0477 1.22438 56.7811 0.0336803 -4.09371 TIMING: 42312000 CPU: 11864, 0.00837048/step Wall: 11864, 0.00837048/step, 17.8756 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42312000 1863.0203 10303.2866 6849.2309 81.8731 -67777.2834 -626.3181 0.0000 0.0000 22148.1120 -27158.0786 312.9862 -49306.1906 -26980.9653 311.2485 -32.3260 4.4836 310821.5867 7.8675 7.6430 LDB: ============= START OF LOAD BALANCING ============== 11868.8 LDB: ============== END OF LOAD BALANCING =============== 11868.8 LDB: =============== DONE WITH MIGRATION ================ 11868.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11869.2 LDB: Largest compute 754 load 0.040164 is 13.5% of average load 0.297323 LDB: Average compute 0.010234 is 3.4% of average load 0.297323 LDB: TIME 11869.2 LOAD: AVG 0.297323 MAX 0.320615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11869.2 LOAD: AVG 0.297323 MAX 0.320615 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11869.2 LOAD: AVG 0.297323 MAX 0.313077 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11869.2 LDB: =============== DONE WITH MIGRATION ================ 11869.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42312500 98.8789 -287.607 -507.895 -287.607 182.405 32.6452 -507.895 32.6452 585.982 GPRESSURE: 42312500 79.8811 -271.4 -577.281 -370.913 178.125 109.537 -192.779 32.3075 669.294 PRESSAVG: 42312500 -7.0398 9.91325 60.7149 9.91325 51.6834 -18.8346 60.7149 -18.8346 7.44315 GPRESSAVG: 42312500 -6.59608 8.89412 60.8707 13.061 49.9022 -18.4621 61.3738 -18.2087 7.06844 TIMING: 42312500 CPU: 11868.3, 0.00851638/step Wall: 11868.3, 0.00851638/step, 18.186 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42312500 1841.0437 10215.7139 6869.9746 79.9636 -68130.4590 -333.9359 0.0000 0.0000 21968.1992 -27489.4999 310.4437 -49457.6990 -27329.6515 310.7730 289.0889 309.1000 309467.7808 17.3622 16.7915 PRESSURE: 42313000 516.103 -13.4794 1.05713 -13.4794 75.7055 -47.0387 1.05713 -47.0387 11.7352 GPRESSURE: 42313000 395.695 126.901 -54.4739 -44.424 190.173 70.0662 -169.879 -28.4061 165.347 PRESSAVG: 42313000 -10.971 11.8193 31.686 11.8193 -12.8636 -50.3535 31.686 -50.3535 -47.3769 GPRESSAVG: 42313000 -11.3354 10.6137 33.3428 14.5086 -13.3736 -48.7042 30.2247 -47.8175 -45.5798 TIMING: 42313000 CPU: 11872.6, 0.00853611/step Wall: 11872.6, 0.00853611/step, 18.227 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42313000 1912.2593 10336.2822 6805.1683 79.1519 -67955.8695 -383.4292 0.0000 0.0000 21932.8754 -27273.5617 309.9445 -49206.4371 -27108.1579 309.6957 201.1812 250.4049 309457.0783 -23.7372 -23.4296 PRESSURE: 42313500 -227.785 534.964 -114.426 534.964 -63.3437 432.94 -114.426 432.94 -598.823 GPRESSURE: 42313500 -303.388 415.472 -332.202 491.327 -68.9305 504.646 -136.389 272.701 -546.914 PRESSAVG: 42313500 -36.4253 67.1281 41.5451 67.1281 5.00729 52.506 41.5451 52.506 -8.68393 GPRESSAVG: 42313500 -37.0511 69.6814 40.5237 66.8007 4.78773 51.1464 41.3818 51.8167 -7.41356 TIMING: 42313500 CPU: 11876.8, 0.0085148/step Wall: 11876.8, 0.0085148/step, 18.1803 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42313500 1869.3461 10457.2344 6757.6965 76.2748 -67628.4054 -700.7967 0.0000 0.0000 22122.5232 -27046.1271 312.6245 -49168.6504 -26876.3552 310.6206 -296.6507 -306.4109 311285.6623 -13.3673 -13.2256 LDB: ============= START OF LOAD BALANCING ============== 11882.5 LDB: ============== END OF LOAD BALANCING =============== 11882.5 LDB: =============== DONE WITH MIGRATION ================ 11882.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11882.8 LDB: Largest compute 140 load 0.038981 is 13.1% of average load 0.296605 LDB: Average compute 0.010228 is 3.4% of average load 0.296605 LDB: TIME 11882.8 LOAD: AVG 0.296605 MAX 0.31984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11882.8 LOAD: AVG 0.296605 MAX 0.31984 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11882.8 LOAD: AVG 0.296605 MAX 0.312271 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11882.8 LDB: =============== DONE WITH MIGRATION ================ 11882.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42314000 7.21208 137.022 96.9053 137.022 -89.5664 -131.627 96.9053 -131.627 150.517 GPRESSURE: 42314000 4.9148 178.235 63.0277 99.1028 -106.557 178.477 34.3002 -68.7481 238.78 PRESSAVG: 42314000 -5.19635 -62.8052 3.83196 -62.8052 11.3507 40.2817 3.83196 40.2817 -7.15636 GPRESSAVG: 42314000 -5.80138 -61.943 4.30163 -62.3793 10.7498 42.1095 3.60191 41.2154 -5.47904 TIMING: 42314000 CPU: 11881.1, 0.00856162/step Wall: 11881.1, 0.00856162/step, 18.2791 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42314000 1871.6850 10399.4201 6851.1987 93.1601 -67736.2726 -621.1401 0.0000 0.0000 21783.5194 -27358.4295 307.8339 -49141.9489 -27192.3678 309.9733 22.7208 45.7128 311732.7616 -0.3340 -0.1769 PRESSURE: 42314500 -6.79491 85.3624 -183.55 85.3624 33.6757 257.645 -183.55 257.645 -359.564 GPRESSURE: 42314500 124.99 227.147 -245.095 52.1086 -5.57699 143.386 -185.877 361.849 -406.591 PRESSAVG: 42314500 34.4551 -7.35578 18.9054 -7.35578 -30.0903 16.4353 18.9054 16.4353 19.3324 GPRESSAVG: 42314500 36.1147 -7.4405 18.2756 -7.75044 -31.7795 14.1348 18.4231 18.0969 20.9657 TIMING: 42314500 CPU: 11885.3, 0.00847936/step Wall: 11885.3, 0.00847936/step, 18.1023 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42314500 1824.5826 10404.8382 6826.2426 74.9384 -67641.1231 -706.7884 0.0000 0.0000 21946.2320 -27271.0777 310.1333 -49217.3097 -27106.7404 309.6051 -110.8945 -95.7260 312157.1828 7.8991 8.4336 WRITING COORDINATES TO DCD FILE AT STEP 42315000 WRITING COORDINATES TO RESTART FILE AT STEP 42315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42315000 -323.897 297.445 72.973 297.445 256.363 59.3222 72.973 59.3222 -300.023 GPRESSURE: 42315000 -229.791 147.872 121.121 30.7725 297.826 200.907 -108.539 223.383 -346.877 PRESSAVG: 42315000 -12.4182 16.9231 37.8174 16.9231 -37.7455 -46.2713 37.8174 -46.2713 3.13886 GPRESSAVG: 42315000 -13.8825 16.5543 37.5011 15.5211 -38.7961 -47.4977 37.7318 -47.1254 4.26256 TIMING: 42315000 CPU: 11889.6, 0.00844452/step Wall: 11889.6, 0.00844452/step, 18.0267 hours remaining, 3833.011719 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: 42315000 1815.6456 10352.8577 6824.6161 72.7747 -67516.2216 -676.8536 0.0000 0.0000 21969.3434 -27157.8376 310.4599 -49127.1811 -26980.1690 310.3865 -122.5190 -92.9473 311160.2195 -15.6749 -16.1387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42315000 WRITING VELOCITIES TO RESTART FILE AT STEP 42315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42315500 -595.5 -205.572 -178.893 -205.572 139.592 349.363 -178.893 349.363 130.34 GPRESSURE: 42315500 -369.396 -59.5901 -22.1745 -184.192 52.0684 406.856 -34.3079 361.169 29.6568 PRESSAVG: 42315500 -15.2257 -23.7358 -4.9508 -23.7358 52.1967 -42.8297 -4.9508 -42.8297 21.3092 GPRESSAVG: 42315500 -13.5456 -22.742 -3.85546 -20.6188 51.636 -41.7429 -4.7746 -43.7079 18.3828 TIMING: 42315500 CPU: 11893.8, 0.00848695/step Wall: 11893.8, 0.00848695/step, 18.1161 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42315500 1900.9568 10469.2922 6824.4137 72.6851 -67593.8975 -711.5770 0.0000 0.0000 22145.7306 -26892.3961 312.9525 -49038.1267 -26716.0997 312.5789 -108.5225 -95.8902 311140.1604 19.4267 18.8244 LDB: ============= START OF LOAD BALANCING ============== 11896 LDB: ============== END OF LOAD BALANCING =============== 11896 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11896 LDB: ============= START OF LOAD BALANCING ============== 11896.4 LDB: Largest compute 130 load 0.037314 is 12.6% of average load 0.296801 LDB: Average compute 0.010239 is 3.4% of average load 0.296801 LDB: TIME 11896.4 LOAD: AVG 0.296801 MAX 0.31749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11896.4 LOAD: AVG 0.296801 MAX 0.31749 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11896.4 LOAD: AVG 0.296801 MAX 0.312104 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11896.4 LDB: =============== DONE WITH MIGRATION ================ 11896.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42316000 188.657 140.566 32.6676 140.566 1204.8 242.11 32.6676 242.11 70.1702 GPRESSURE: 42316000 212.388 39.7139 81.7412 280.158 1256.06 250.795 -46.4375 23.9758 53.3457 PRESSAVG: 42316000 24.72 14.706 -3.01319 14.706 -57.8993 40.2525 -3.01319 40.2525 -5.20588 GPRESSAVG: 42316000 22.7936 17.0636 -4.92563 13.5865 -55.854 39.9931 -2.44351 38.9668 -4.56074 TIMING: 42316000 CPU: 11898.1, 0.00854886/step Wall: 11898.1, 0.00854886/step, 18.2471 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42316000 1814.5895 10358.3442 6836.7555 99.6387 -67641.2226 -702.7333 0.0000 0.0000 21904.0902 -27330.5377 309.5378 -49234.6279 -27160.7519 311.4498 487.8768 507.2662 311621.4845 -12.7951 -12.5404 PRESSURE: 42316500 110.881 -159.176 535.31 -159.176 -37.2097 199.966 535.31 199.966 -345.732 GPRESSURE: 42316500 146.066 -214.816 633.521 -111.482 120.72 213.35 280.182 248.88 -400.898 PRESSAVG: 42316500 -75.8784 66.3078 60.7939 66.3078 16.1715 82.7458 60.7939 82.7458 15.8399 GPRESSAVG: 42316500 -74.9294 65.3698 58.5104 66.1224 15.8693 82.5701 61.2903 82.5885 16.4415 TIMING: 42316500 CPU: 11902.3, 0.00850757/step Wall: 11902.3, 0.00850757/step, 18.1578 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42316500 1878.9601 10292.5298 6867.8922 98.9654 -67652.0375 -634.0352 0.0000 0.0000 21959.7904 -27187.9347 310.3249 -49147.7251 -27008.4703 310.1986 -90.6869 -44.7039 309319.3475 -14.6223 -14.2062 PRESSURE: 42317000 512.289 -152.723 -36.6772 -152.723 630.481 -276.728 -36.6772 -276.728 122.439 GPRESSURE: 42317000 416.4 -94.2237 95.1497 -25.6371 646.032 -285.995 -184.091 -188.374 258.493 PRESSAVG: 42317000 13.5133 65.4791 -18.6627 65.4791 -5.72814 23.1662 -18.6627 23.1662 5.04708 GPRESSAVG: 42317000 12.9431 68.3116 -19.3159 65.9462 -7.08314 21.679 -20.5107 27.2783 6.24329 TIMING: 42317000 CPU: 11906.6, 0.0086266/step Wall: 11906.6, 0.0086266/step, 18.4106 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42317000 1842.6460 10341.6100 6807.4979 86.8767 -67765.8410 -454.9623 0.0000 0.0000 21942.7970 -27199.3757 310.0847 -49142.1727 -27028.3885 309.9953 421.7361 440.3083 310143.9582 4.2774 4.0344 LDB: ============= START OF LOAD BALANCING ============== 11909.7 LDB: ============== END OF LOAD BALANCING =============== 11909.7 LDB: =============== DONE WITH MIGRATION ================ 11909.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11910.1 LDB: Largest compute 920 load 0.037242 is 12.5% of average load 0.296772 LDB: Average compute 0.010237 is 3.4% of average load 0.296772 LDB: TIME 11910.1 LOAD: AVG 0.296772 MAX 0.316826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11910.1 LOAD: AVG 0.296772 MAX 0.316826 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11910.1 LOAD: AVG 0.296772 MAX 0.312169 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11910.1 LDB: =============== DONE WITH MIGRATION ================ 11910.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42317500 429.683 -199.046 -83.2044 -199.046 -44.8569 -89.9725 -83.2044 -89.9725 -474.427 GPRESSURE: 42317500 482.983 -83.9559 -2.93374 -376.256 -5.44431 -186.974 -121.858 -137.851 -521.787 PRESSAVG: 42317500 -38.6066 14.8375 20.4443 14.8375 38.7668 -48.8989 20.4443 -48.8989 -3.84094 GPRESSAVG: 42317500 -38.7382 13.3738 20.4326 14.8581 40.1318 -48.8842 20.3721 -50.7858 -4.24327 TIMING: 42317500 CPU: 11910.9, 0.00849988/step Wall: 11910.9, 0.00849988/step, 18.139 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42317500 1875.4577 10314.2764 6833.5931 73.6752 -67586.2306 -603.2418 0.0000 0.0000 22040.5310 -27051.9390 311.4659 -49092.4700 -26884.3948 310.5678 -29.8671 -14.7495 310592.8972 -1.2269 -0.9499 PRESSURE: 42318000 -260.48 -138.109 -41.6583 -138.109 358.979 87.385 -41.6583 87.385 659.704 GPRESSURE: 42318000 -163.32 -201.442 -259.058 -49.982 445.128 130.933 110.556 114.236 467.188 PRESSAVG: 42318000 -42.9728 53.4511 42.3561 53.4511 53.0932 19.2925 42.3561 19.2925 13.198 GPRESSAVG: 42318000 -42.2851 53.4222 41.7755 52.6409 52.9274 21.5127 41.9914 17.7733 13.4867 TIMING: 42318000 CPU: 11915.1, 0.00849684/step Wall: 11915.1, 0.00849684/step, 18.1313 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42318000 1887.6035 10409.3155 6827.1976 73.4730 -67800.0796 -487.0083 0.0000 0.0000 21943.7872 -27145.7111 310.0987 -49089.4983 -26982.7400 311.2445 252.7345 249.6652 311603.8891 7.7728 8.0430 PRESSURE: 42318500 -110.912 -21.5116 509.02 -21.5116 -445.494 34.325 509.02 34.325 -517.413 GPRESSURE: 42318500 -221.899 1.54089 520.754 -8.9548 -506.025 111.366 157.764 149.522 -369.344 PRESSAVG: 42318500 -84.2002 41.8707 31.607 41.8707 33.0719 80.5588 31.607 80.5588 -4.15131 GPRESSAVG: 42318500 -84.2839 42.5566 34.0756 43.1072 33.0233 80.9929 33.028 82.9217 -4.71531 TIMING: 42318500 CPU: 11919.4, 0.00854106/step Wall: 11919.4, 0.00854106/step, 18.2245 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42318500 1861.4527 10437.0313 6769.5904 80.6315 -67756.5418 -563.7264 0.0000 0.0000 22043.6833 -27127.8789 311.5104 -49171.5622 -26952.4595 310.0164 -357.9398 -365.7559 312963.9002 -18.4265 -18.6586 LDB: ============= START OF LOAD BALANCING ============== 11923.4 LDB: ============== END OF LOAD BALANCING =============== 11923.4 LDB: =============== DONE WITH MIGRATION ================ 11923.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11923.7 LDB: Largest compute 131 load 0.039819 is 13.4% of average load 0.297270 LDB: Average compute 0.010227 is 3.4% of average load 0.297270 LDB: TIME 11923.7 LOAD: AVG 0.29727 MAX 0.322444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11923.7 LOAD: AVG 0.29727 MAX 0.322444 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11923.7 LOAD: AVG 0.29727 MAX 0.313128 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11923.7 LDB: =============== DONE WITH MIGRATION ================ 11923.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42319000 23.8951 -149.795 120.385 -149.795 266.423 320.983 120.385 320.983 -65.0633 GPRESSURE: 42319000 -10.5381 -330.742 -49.8668 -48.761 427.356 162.024 7.17588 183.793 -132.172 PRESSAVG: 42319000 -21.9351 45.4909 -12.5879 45.4909 21.3221 13.5191 -12.5879 13.5191 11.9854 GPRESSAVG: 42319000 -22.7785 46.0202 -14.8558 44.6761 24.2905 12.1146 -13.2704 12.8845 11.2601 TIMING: 42319000 CPU: 11923.7, 0.00854906/step Wall: 11923.7, 0.00854906/step, 18.2404 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42319000 1859.3478 10308.5917 6818.8368 79.9273 -67838.4327 -471.1127 0.0000 0.0000 21950.3215 -27292.5204 310.1911 -49242.8418 -27114.9320 310.4753 75.0849 94.8822 310827.8446 3.7908 4.2574 PRESSURE: 42319500 211.164 -163.118 258.434 -163.118 23.4056 -248.04 258.434 -248.04 733.393 GPRESSURE: 42319500 182.813 -223.206 244.322 -20.5608 170.897 -216.27 93.322 -137.811 635.871 PRESSAVG: 42319500 -42.0565 80.456 -29.5944 80.456 20.9247 -44.9665 -29.5944 -44.9665 0.871288 GPRESSAVG: 42319500 -42.2921 78.2585 -29.7414 79.168 18.8127 -44.9311 -31.3602 -43.088 0.578797 TIMING: 42319500 CPU: 11927.9, 0.00845841/step Wall: 11927.9, 0.00845841/step, 18.0458 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42319500 1901.4871 10402.2278 6789.4098 84.5610 -67676.0797 -660.3272 0.0000 0.0000 21758.3833 -27400.3379 307.4787 -49158.7212 -27230.8748 309.6963 322.6542 329.8605 309753.6802 -6.7535 -7.6335 WRITING COORDINATES TO DCD FILE AT STEP 42320000 WRITING COORDINATES TO RESTART FILE AT STEP 42320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42320000 -572.568 171.749 120.516 171.749 133.204 -200.724 120.516 -200.724 499.24 GPRESSURE: 42320000 -279.541 127.943 64.1614 192.671 184.201 -161.185 100.888 -147.675 175.773 PRESSAVG: 42320000 -40.3851 28.3764 -0.10242 28.3764 51.2951 0.40371 -0.10242 0.40371 2.08734 GPRESSAVG: 42320000 -41.1945 29.2601 -1.17066 29.3483 51.9201 1.73408 -0.548589 -0.861452 0.63473 TIMING: 42320000 CPU: 11932.2, 0.00858724/step Wall: 11932.2, 0.00858724/step, 18.3194 hours remaining, 3833.011719 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: 42320000 1864.4361 10264.2895 6826.4298 88.4018 -67798.5791 -612.5463 0.0000 0.0000 22070.2520 -27297.3162 311.8859 -49367.5682 -27124.8522 309.9020 19.9587 26.8112 310905.3808 4.3324 3.7868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42320000 LDB: ============= START OF LOAD BALANCING ============== 11937 LDB: ============== END OF LOAD BALANCING =============== 11937 LDB: =============== DONE WITH MIGRATION ================ 11937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11937.3 LDB: Largest compute 3237 load 0.038031 is 12.8% of average load 0.296078 LDB: Average compute 0.010183 is 3.4% of average load 0.296078 LDB: TIME 11937.3 LOAD: AVG 0.296078 MAX 0.316392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11937.3 LOAD: AVG 0.296078 MAX 0.316392 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11937.3 LOAD: AVG 0.296078 MAX 0.312057 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11937.3 LDB: =============== DONE WITH MIGRATION ================ 11937.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42320500 759.213 273.481 -286.416 273.481 738.025 251.785 -286.416 251.785 -381.156 GPRESSURE: 42320500 768.02 402.632 -252.352 77.7694 556.706 218.864 -195.637 188.993 -138.399 PRESSAVG: 42320500 28.0671 92.8524 16.8388 92.8524 -61.4462 -63.3375 16.8388 -63.3375 -32.6424 GPRESSAVG: 42320500 29.0725 92.5662 16.0093 91.326 -60.5968 -64.13 18.8072 -61.4443 -33.035 TIMING: 42320500 CPU: 11936.4, 0.00843573/step Wall: 11936.4, 0.00843573/step, 17.9951 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42320500 1908.9801 10460.4318 6735.9286 80.4102 -67572.7144 -617.7086 0.0000 0.0000 22033.4131 -26971.2592 311.3653 -49004.6723 -26799.4992 310.4672 372.0274 395.4424 311346.1335 -22.0072 -21.5197 PRESSURE: 42321000 -64.1751 405.524 -91.3595 405.524 -153.879 -234.213 -91.3595 -234.213 -499.964 GPRESSURE: 42321000 -90.5487 267.02 -7.91856 194.678 -158.725 -310.699 -161.646 -249.252 -475.928 PRESSAVG: 42321000 -60.6424 63.2276 -36.7541 63.2276 121.853 -7.32625 -36.7541 -7.32625 22.5898 GPRESSAVG: 42321000 -61.3128 65.0812 -37.1967 63.6976 122.479 -7.97451 -37.2305 -8.0674 23.1156 TIMING: 42321000 CPU: 11940.7, 0.00852742/step Wall: 11940.7, 0.00852742/step, 18.1895 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42321000 1903.2680 10379.8729 6794.0510 89.9806 -67464.8895 -739.3187 0.0000 0.0000 22107.1998 -26929.8359 312.4080 -49037.0357 -26752.0955 311.6358 -239.3394 -241.7340 310900.2193 27.9335 28.0941 PRESSURE: 42321500 74.9298 229.463 92.8628 229.463 302.557 -312.822 92.8628 -312.822 114.183 GPRESSURE: 42321500 176.276 254.95 8.06195 260.43 220.053 -248.25 65.9163 -197.469 139.439 PRESSAVG: 42321500 -23.4772 58.2126 -0.389819 58.2126 53.4314 -35.2506 -0.389819 -35.2506 -0.697068 GPRESSAVG: 42321500 -23.5914 57.6809 2.91147 58.5822 52.0516 -34.7933 -0.589298 -33.3531 -0.765288 TIMING: 42321500 CPU: 11944.9, 0.00847484/step Wall: 11944.9, 0.00847484/step, 18.0761 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42321500 1917.9291 10363.6340 6792.0239 94.0683 -67818.3707 -490.1115 0.0000 0.0000 21877.8502 -27262.9766 309.1669 -49140.8268 -27091.5217 310.9451 163.8903 178.5892 310312.1904 9.7523 9.2316 LDB: ============= START OF LOAD BALANCING ============== 11950.6 LDB: ============== END OF LOAD BALANCING =============== 11950.6 LDB: =============== DONE WITH MIGRATION ================ 11950.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11950.9 LDB: Largest compute 754 load 0.038766 is 13.0% of average load 0.297165 LDB: Average compute 0.010235 is 3.4% of average load 0.297165 LDB: TIME 11950.9 LOAD: AVG 0.297165 MAX 0.320406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11950.9 LOAD: AVG 0.297165 MAX 0.320406 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11950.9 LOAD: AVG 0.297165 MAX 0.313441 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11950.9 LDB: =============== DONE WITH MIGRATION ================ 11950.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42322000 165.476 -206.01 -507.027 -206.01 -350.758 -451.322 -507.027 -451.322 -85.2346 GPRESSURE: 42322000 195.381 -168.256 -474.274 -197.651 -301.492 -252.628 -397.535 -301.223 -87.477 PRESSAVG: 42322000 -32.1508 5.81423 -2.18336 5.81423 -7.65384 35.2302 -2.18336 35.2302 5.88247 GPRESSAVG: 42322000 -34.1834 6.40309 -3.31517 6.02851 -8.14898 34.7716 -0.145735 35.5584 5.95126 TIMING: 42322000 CPU: 11949.2, 0.00854236/step Wall: 11949.2, 0.00854236/step, 18.219 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42322000 1913.7000 10418.6531 6827.0445 79.3968 -67656.7572 -673.1390 0.0000 0.0000 21861.4485 -27229.6532 308.9352 -49091.1017 -27070.9757 310.5680 -90.1721 -64.5293 310613.7058 -11.3074 -12.1271 PRESSURE: 42322500 -191.431 -55.657 -408.743 -55.657 -70.8416 -152.154 -408.743 -152.154 -320.487 GPRESSURE: 42322500 -47.9276 44.2589 -335.943 -95.0284 -87.4264 -250.986 -480.746 -70.2553 -322.568 PRESSAVG: 42322500 -18.6399 56.7858 27.1853 56.7858 62.9006 -0.665305 27.1853 -0.665305 9.81575 GPRESSAVG: 42322500 -18.264 57.1725 27.901 56.8887 60.8606 -0.574214 26.418 0.0594099 10.2891 TIMING: 42322500 CPU: 11953.5, 0.0085197/step Wall: 11953.5, 0.0085197/step, 18.1694 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42322500 1925.6390 10542.5471 6839.9199 80.7904 -67811.8550 -634.6891 0.0000 0.0000 21853.5624 -27204.0853 308.8237 -49057.6478 -27032.7851 311.5517 -194.2534 -152.6406 309599.1715 18.0255 17.6286 PRESSURE: 42323000 170.045 473.613 126.323 473.613 309.585 755.978 126.323 755.978 -628.313 GPRESSURE: 42323000 156.365 314.614 28.4087 586.066 277.114 669.042 299.524 441.562 -534.13 PRESSAVG: 42323000 -22.9242 59.0077 -28.2524 59.0077 24.716 37.1717 -28.2524 37.1717 17.0348 GPRESSAVG: 42323000 -24.6425 58.0164 -29.3846 59.0614 24.8013 38.2792 -28.5393 36.5415 16.7609 TIMING: 42323000 CPU: 11957.7, 0.0085109/step Wall: 11957.7, 0.0085109/step, 18.1495 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42323000 1925.5628 10394.7117 6850.6692 81.6054 -67754.9428 -652.0527 0.0000 0.0000 21883.6040 -27270.8425 309.2483 -49154.4465 -27098.1082 310.7593 -49.5612 -33.5502 310016.7494 6.2756 5.6399 PRESSURE: 42323500 46.0186 83.9103 -206.712 83.9103 280.258 -18.7864 -206.712 -18.7864 -280.567 GPRESSURE: 42323500 84.2848 -62.2699 -37.561 26.7282 234.324 47.67 -293.594 -79.7656 -178.443 PRESSAVG: 42323500 16.841 41.6769 -8.06103 41.6769 -62.4367 -0.756047 -8.06103 -0.756047 8.70943 GPRESSAVG: 42323500 18.0858 41.7521 -7.18102 39.9588 -63.2524 -2.45318 -9.28733 -0.312216 8.52561 TIMING: 42323500 CPU: 11962, 0.00848777/step Wall: 11962, 0.00848777/step, 18.099 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42323500 1840.5400 10355.9527 6780.8735 86.0465 -67894.5353 -486.4551 0.0000 0.0000 21904.5039 -27413.0738 309.5436 -49317.5777 -27246.4767 309.5736 15.2365 46.7220 311953.5926 -12.2954 -12.2137 LDB: ============= START OF LOAD BALANCING ============== 11964.2 LDB: ============== END OF LOAD BALANCING =============== 11964.2 LDB: =============== DONE WITH MIGRATION ================ 11964.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11964.5 LDB: Largest compute 140 load 0.040933 is 13.8% of average load 0.296968 LDB: Average compute 0.010204 is 3.4% of average load 0.296968 LDB: TIME 11964.5 LOAD: AVG 0.296968 MAX 0.31934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11964.5 LOAD: AVG 0.296968 MAX 0.31934 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11964.5 LOAD: AVG 0.296968 MAX 0.312757 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11964.5 LDB: =============== DONE WITH MIGRATION ================ 11964.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42324000 -174.389 -4.37785 10.4623 -4.37785 -629.358 601.593 10.4623 601.593 -317 GPRESSURE: 42324000 -264.141 -144.295 -8.44665 -44.6929 -342.755 367.727 33.9909 333.783 -431.472 PRESSAVG: 42324000 54.1917 -2.85121 -61.6842 -2.85121 -20.4185 3.65832 -61.6842 3.65832 -40.6 GPRESSAVG: 42324000 53.9189 -2.98821 -62.0133 -2.40309 -21.0752 3.20288 -63.7556 3.12993 -41.1579 TIMING: 42324000 CPU: 11966.2, 0.00852716/step Wall: 11966.2, 0.00852716/step, 18.1818 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42324000 1828.8908 10330.4110 6811.5288 94.9138 -67440.5944 -836.8608 0.0000 0.0000 22074.6988 -27137.0119 311.9487 -49211.7108 -26964.0054 310.4667 -373.5825 -346.1226 310120.0930 -2.2756 -2.7714 PRESSURE: 42324500 -33.2007 -24.4056 -426.925 -24.4056 -148.411 -34.0336 -426.925 -34.0336 -534.826 GPRESSURE: 42324500 -119.24 35.5679 -337.869 77.4592 -50.2193 -191.912 -528.272 -73.0517 -448.281 PRESSAVG: 42324500 -27.2067 14.1106 -45.3671 14.1106 42.1764 -23.8032 -45.3671 -23.8032 -12.2294 GPRESSAVG: 42324500 -29.0322 14.7483 -46.8588 14.325 42.5164 -24.7947 -43.381 -23.8554 -13.2482 TIMING: 42324500 CPU: 11970.5, 0.0084902/step Wall: 11970.5, 0.0084902/step, 18.1018 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42324500 1888.5383 10343.9500 6836.1970 87.2854 -67824.0149 -628.9007 0.0000 0.0000 21916.2663 -27380.6784 309.7098 -49296.9447 -27208.5110 310.0316 -238.8125 -205.9136 310931.4939 0.9134 0.0787 WRITING COORDINATES TO DCD FILE AT STEP 42325000 WRITING COORDINATES TO RESTART FILE AT STEP 42325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42325000 -380.594 48.1647 -233.296 48.1647 -94.3097 -109.659 -233.296 -109.659 283.78 GPRESSURE: 42325000 -427.582 127.723 -201.587 164.059 -194.243 -76.9627 -299.919 -59.7266 444.519 PRESSAVG: 42325000 19.1826 48.9901 6.60361 48.9901 -42.8184 56.6703 6.60361 56.6703 7.98529 GPRESSAVG: 42325000 19.5802 50.459 7.94036 51.0033 -43.0416 56.0897 7.21891 58.0613 10.4294 TIMING: 42325000 CPU: 11974.8, 0.00857386/step Wall: 11974.8, 0.00857386/step, 18.279 hours remaining, 3833.011719 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: 42325000 1910.2622 10284.8571 6821.0393 88.5488 -67449.2356 -699.8560 0.0000 0.0000 21924.1212 -27120.2630 309.8208 -49044.3842 -26939.0443 309.8484 -63.7079 -59.1020 311047.1063 -5.2169 -4.3440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42325000 LDB: ============= START OF LOAD BALANCING ============== 11977.9 LDB: ============== END OF LOAD BALANCING =============== 11977.9 LDB: =============== DONE WITH MIGRATION ================ 11977.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11978.2 LDB: Largest compute 94 load 0.040208 is 13.5% of average load 0.296939 LDB: Average compute 0.010209 is 3.4% of average load 0.296939 LDB: TIME 11978.2 LOAD: AVG 0.296939 MAX 0.318317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11978.2 LOAD: AVG 0.296939 MAX 0.318317 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11978.2 LOAD: AVG 0.296939 MAX 0.313035 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11978.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11978.2 PRESSURE: 42325500 649.074 326.15 -289.424 326.15 856.749 141.061 -289.424 141.061 -538.985 GPRESSURE: 42325500 582.165 194.173 -282.735 172.141 864.324 48.3544 -279.075 97.8748 -393.775 PRESSAVG: 42325500 -1.95264 45.5791 -32.3838 45.5791 -20.2353 22.4449 -32.3838 22.4449 0.839359 GPRESSAVG: 42325500 -4.27006 44.7163 -32.2755 45.1094 -19.2856 22.0015 -32.3431 23.0457 0.558292 TIMING: 42325500 CPU: 11979.1, 0.00858937/step Wall: 11979.1, 0.00858937/step, 18.3109 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42325500 1823.4644 10321.8754 6841.3583 82.2361 -67556.8965 -639.8584 0.0000 0.0000 21779.3442 -27348.4765 307.7749 -49127.8207 -27171.8416 310.2426 322.2792 350.9046 309694.3169 -7.1162 -7.6658 PRESSURE: 42326000 -208.524 -410.088 158.38 -410.088 -464.827 25.5137 158.38 25.5137 262.136 GPRESSURE: 42326000 -231.417 -433.23 210.938 -390.062 -351.61 -86.0393 303.571 82.5864 309.938 PRESSAVG: 42326000 -56.288 14.823 58.3882 14.823 51.1587 -18.2237 58.3882 -18.2237 7.899 GPRESSAVG: 42326000 -54.0624 15.5946 58.0038 16.9741 50.6687 -18.0732 58.5553 -19.0041 4.95222 TIMING: 42326000 CPU: 11983.3, 0.0085819/step Wall: 11983.3, 0.0085819/step, 18.2937 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42326000 1938.6443 10438.0845 6805.4410 84.8200 -67634.1108 -757.0856 0.0000 0.0000 22068.1199 -27056.0867 311.8557 -49124.2066 -26885.5158 310.9943 -137.0715 -91.0295 309858.4221 0.9233 0.5195 PRESSURE: 42326500 200.621 -387.086 22.0441 -387.086 66.2826 253.117 22.0441 253.117 243.753 GPRESSURE: 42326500 325.467 -314.767 -38.7668 -373.961 39.1582 366.86 -44.9857 256.433 215.311 PRESSAVG: 42326500 -51.4891 18.1332 26.0296 18.1332 24.3524 -60.0968 26.0296 -60.0968 -42.0914 GPRESSAVG: 42326500 -53.4854 16.5724 24.2923 16.2812 23.5262 -60.4185 25.6097 -60.9136 -39.2404 TIMING: 42326500 CPU: 11987.6, 0.00846413/step Wall: 11987.6, 0.00846413/step, 18.0415 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42326500 1909.6886 10337.3598 6844.1271 80.5852 -67738.4684 -530.8275 0.0000 0.0000 22163.5336 -26934.0017 313.2041 -49097.5353 -26762.1332 311.3654 170.2190 193.3122 311406.9513 -23.0760 -23.0666 LDB: ============= START OF LOAD BALANCING ============== 11991.5 LDB: ============== END OF LOAD BALANCING =============== 11991.5 LDB: =============== DONE WITH MIGRATION ================ 11991.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11991.8 LDB: Largest compute 3237 load 0.040262 is 13.5% of average load 0.297868 LDB: Average compute 0.010253 is 3.4% of average load 0.297868 LDB: TIME 11991.9 LOAD: AVG 0.297868 MAX 0.321642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 11991.9 LOAD: AVG 0.297868 MAX 0.321642 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 11991.9 LOAD: AVG 0.297868 MAX 0.313945 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 11991.9 LDB: =============== DONE WITH MIGRATION ================ 11991.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42327000 -869.382 107.644 -218.634 107.644 -76.5508 148.74 -218.634 148.74 -1017.67 GPRESSURE: 42327000 -671.589 333.263 -186.38 -38.9439 -82.4803 -45.6717 -174.003 138.005 -1141.68 PRESSAVG: 42327000 -11.2701 0.176989 -21.8587 0.176989 -70.1079 47.3078 -21.8587 47.3078 -13.6616 GPRESSAVG: 42327000 -10.8628 -0.314651 -22.6968 0.323435 -72.1089 46.8507 -20.1916 47.9805 -15.5401 TIMING: 42327000 CPU: 11991.8, 0.00852766/step Wall: 11991.8, 0.00852766/step, 18.1758 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42327000 1958.3866 10272.1244 6901.8202 80.3179 -67376.5864 -718.0489 0.0000 0.0000 21879.8062 -27002.1800 309.1946 -48881.9862 -26829.4129 312.5001 -654.5347 -631.9150 311023.9797 -31.6799 -32.8373 PRESSURE: 42327500 -8.64846 354.063 173.468 354.063 54.7421 203.959 173.468 203.959 325.924 GPRESSURE: 42327500 -26.7565 375.498 241.526 457.233 -64.9308 187.164 205.383 -107.682 525.526 PRESSAVG: 42327500 -6.74806 -20.1057 46.3517 -20.1057 30.0884 -18.5077 46.3517 -18.5077 -19.6297 GPRESSAVG: 42327500 -7.21967 -19.2062 48.0074 -20.1405 29.6893 -18.9914 43.4214 -20.5261 -18.0446 TIMING: 42327500 CPU: 11996.1, 0.00852616/step Wall: 11996.1, 0.00852616/step, 18.1714 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42327500 1895.3573 10384.3296 6852.3323 81.5154 -67746.4861 -666.8747 0.0000 0.0000 21835.1731 -27364.6531 308.5639 -49199.8262 -27191.0132 310.6389 124.0059 144.6128 310440.8208 1.2369 1.4750 PRESSURE: 42328000 -44.4219 302.161 -172.578 302.161 209.358 41.961 -172.578 41.961 -451.642 GPRESSURE: 42328000 -51.916 340.659 -53.6455 266.093 211.808 39.2192 -54.5939 60.5753 -407.826 PRESSAVG: 42328000 36.9851 11.796 25.4392 11.796 -28.5238 -54.2631 25.4392 -54.2631 6.80327 GPRESSAVG: 42328000 38.065 11.1344 26.9243 11.2002 -27.3371 -56.2848 26.5402 -54.1541 6.54911 TIMING: 42328000 CPU: 12000.4, 0.00858639/step Wall: 12000.4, 0.00858639/step, 18.2986 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42328000 1835.7283 10408.6160 6787.5667 82.4277 -67483.2727 -770.9130 0.0000 0.0000 21868.8273 -27271.0196 309.0394 -49139.8469 -27099.5292 309.7756 -95.5686 -82.6446 309751.9833 5.0882 5.7590 LDB: ============= START OF LOAD BALANCING ============== 12005.2 LDB: ============== END OF LOAD BALANCING =============== 12005.2 LDB: =============== DONE WITH MIGRATION ================ 12005.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12005.5 LDB: Largest compute 1180 load 0.039639 is 13.2% of average load 0.300768 LDB: Average compute 0.010239 is 3.4% of average load 0.300768 LDB: TIME 12005.5 LOAD: AVG 0.300768 MAX 0.329528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12005.5 LOAD: AVG 0.300768 MAX 0.329528 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12005.5 LOAD: AVG 0.300768 MAX 0.316722 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12005.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12005.5 PRESSURE: 42328500 215.917 -31.0249 91.7181 -31.0249 -242.062 -171.359 91.7181 -171.359 212.226 GPRESSURE: 42328500 176.46 -108.782 156.367 29.7578 -127.972 -267.543 138.109 173.982 174.149 PRESSAVG: 42328500 45.14 -17.8725 15.5158 -17.8725 -59.5445 -19.7672 15.5158 -19.7672 16.6562 GPRESSAVG: 42328500 44.5711 -17.3685 16.1892 -16.9687 -59.2731 -18.6773 14.7215 -19.6347 17.2546 TIMING: 42328500 CPU: 12004.7, 0.00851552/step Wall: 12004.7, 0.00851552/step, 18.1463 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42328500 1857.4928 10269.1761 6858.3266 85.9130 -67522.8623 -765.0641 0.0000 0.0000 21948.9609 -27268.0569 310.1718 -49217.0179 -27081.5637 310.3114 62.0271 74.2122 310861.4610 0.7506 0.8509 PRESSURE: 42329000 -72.3879 -228.648 39.215 -228.648 -821.336 120.726 39.215 120.726 164.507 GPRESSURE: 42329000 -180.095 -236.573 -19.5477 -256.048 -529.56 131.396 20.2208 194.332 122.266 PRESSAVG: 42329000 68.8314 -15.189 6.06712 -15.189 -22.4216 24.9335 6.06712 24.9335 -19.4579 GPRESSAVG: 42329000 67.2494 -16.7119 6.7255 -16.9697 -19.5985 23.1746 5.17558 24.6013 -20.254 TIMING: 42329000 CPU: 12008.9, 0.00845209/step Wall: 12008.9, 0.00845209/step, 18.01 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42329000 1936.9778 10402.9339 6863.1907 79.4757 -67592.3716 -825.5268 0.0000 0.0000 21981.1433 -27154.1770 310.6266 -49135.3203 -26991.8825 309.7029 -243.0725 -195.7965 310515.1883 8.9839 9.1323 PRESSURE: 42329500 -70.4651 -87.4738 352.902 -87.4738 146.612 421.284 352.902 421.284 244.337 GPRESSURE: 42329500 -74.7953 -106.618 308.982 -150.972 276.883 289.204 239.762 533.573 221.999 PRESSAVG: 42329500 7.61588 -34.6969 -6.62715 -34.6969 -20.0922 60.868 -6.62715 60.868 -0.601034 GPRESSAVG: 42329500 7.80341 -31.7393 -6.10592 -35.1425 -21.3001 62.3646 -5.47033 60.1488 -0.0262165 TIMING: 42329500 CPU: 12013.1, 0.00844899/step Wall: 12013.1, 0.00844899/step, 18.0022 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42329500 1838.8273 10400.3506 6890.1992 83.3406 -67351.6204 -868.0355 0.0000 0.0000 21863.8226 -27143.1157 308.9687 -49006.9383 -26977.5998 310.3882 106.8280 141.3622 310852.8925 -4.3591 -4.5076 LDB: ============= START OF LOAD BALANCING ============== 12018.8 LDB: ============== END OF LOAD BALANCING =============== 12018.8 LDB: =============== DONE WITH MIGRATION ================ 12018.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12019.1 LDB: Largest compute 94 load 0.039776 is 13.4% of average load 0.296546 LDB: Average compute 0.010226 is 3.4% of average load 0.296546 LDB: TIME 12019.1 LOAD: AVG 0.296546 MAX 0.336924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12019.1 LOAD: AVG 0.296546 MAX 0.336924 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12019.1 LOAD: AVG 0.296546 MAX 0.312374 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12019.1 LDB: =============== DONE WITH MIGRATION ================ 12019.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42330000 WRITING COORDINATES TO RESTART FILE AT STEP 42330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42330000 22.7407 29.0458 -33.0838 29.0458 15.7854 176.861 -33.0838 176.861 39.4997 GPRESSURE: 42330000 34.915 27.2752 -125.684 -57.9132 14.7319 81.3609 -278.69 82.8898 118.534 PRESSAVG: 42330000 -92.6524 17.4308 -23.6221 17.4308 45.9478 59.2446 -23.6221 59.2446 10.4384 GPRESSAVG: 42330000 -92.0785 16.8582 -22.7101 17.1342 44.2356 59.2545 -25.9792 61.0633 9.86475 TIMING: 42330000 CPU: 12017.4, 0.00862915/step Wall: 12017.4, 0.00862915/step, 18.3849 hours remaining, 3833.011719 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: 42330000 1848.8284 10257.6307 6821.0402 86.3347 -67676.5405 -591.1757 0.0000 0.0000 21979.3396 -27274.5425 310.6011 -49253.8821 -27110.7315 309.9201 26.0086 56.0605 310708.2122 -12.0887 -12.6594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42330000 PRESSURE: 42330500 426.668 473.679 238.969 473.679 231.594 -293.679 238.969 -293.679 284.69 GPRESSURE: 42330500 490.993 517.963 426.067 356.125 196.478 -24.0874 240.998 -217.716 295.614 PRESSAVG: 42330500 57.4354 4.70734 32.0794 4.70734 -27.3791 42.0113 32.0794 42.0113 -9.9391 GPRESSAVG: 42330500 57.0796 5.99787 33.7867 1.88444 -26.415 42.6166 33.1864 43.2834 -10.3133 TIMING: 42330500 CPU: 12021.7, 0.00851439/step Wall: 12021.7, 0.00851439/step, 18.1392 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42330500 1868.6655 10301.4702 6839.7762 84.2095 -67727.4794 -642.8429 0.0000 0.0000 21879.1608 -27397.0400 309.1855 -49276.2008 -27221.1309 308.4032 314.3172 327.6947 310529.0872 6.7057 6.7837 PRESSURE: 42331000 -88.2168 217.133 85.3574 217.133 549.598 187.898 85.3574 187.898 44.4255 GPRESSURE: 42331000 -4.02424 100.133 102.745 262.396 434.63 146.656 -114.491 165.065 105.709 PRESSAVG: 42331000 29.6934 -51.8321 82.3152 -51.8321 46.2204 10.4342 82.3152 10.4342 -6.61826 GPRESSAVG: 42331000 28.9508 -52.627 81.7187 -50.4 45.5918 9.80459 81.6204 8.12863 -5.01613 TIMING: 42331000 CPU: 12025.9, 0.00845354/step Wall: 12025.9, 0.00845354/step, 18.0084 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42331000 1870.5550 10316.6885 6793.0470 76.2429 -67702.8114 -638.9999 0.0000 0.0000 22058.1368 -27227.1411 311.7147 -49285.2779 -27044.6650 310.1713 168.6021 178.7714 310404.9022 23.0985 23.1755 PRESSURE: 42331500 -130.555 338.508 364.115 338.508 547.794 -72.9455 364.115 -72.9455 150.085 GPRESSURE: 42331500 -122.757 150.907 443.226 345.332 648.17 -28.963 144.593 -64.1613 144.586 PRESSAVG: 42331500 34.2353 -15.3639 -26.9229 -15.3639 12.2144 39.9309 -26.9229 39.9309 -0.575105 GPRESSAVG: 42331500 33.5049 -14.3271 -26.3668 -15.4987 13.1754 38.7858 -27.3402 40.6064 -1.03311 TIMING: 42331500 CPU: 12030.2, 0.00850012/step Wall: 12030.2, 0.00850012/step, 18.1064 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42331500 1897.9093 10399.2858 6830.9600 88.3854 -67702.6397 -531.6315 0.0000 0.0000 21934.7581 -27082.9726 309.9711 -49017.7307 -26911.0145 310.9059 189.1082 223.3331 310537.6557 15.2915 15.2157 LDB: ============= START OF LOAD BALANCING ============== 12032.4 LDB: ============== END OF LOAD BALANCING =============== 12032.4 LDB: =============== DONE WITH MIGRATION ================ 12032.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12032.7 LDB: Largest compute 143 load 0.040255 is 13.6% of average load 0.297036 LDB: Average compute 0.010236 is 3.4% of average load 0.297036 LDB: TIME 12032.7 LOAD: AVG 0.297036 MAX 0.321998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12032.7 LOAD: AVG 0.297036 MAX 0.321998 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12032.7 LOAD: AVG 0.297036 MAX 0.311712 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12032.7 LDB: =============== DONE WITH MIGRATION ================ 12032.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42332000 -326.52 107.78 565.031 107.78 355.662 -393.739 565.031 -393.739 -55.8115 GPRESSURE: 42332000 -265.273 130.48 393.407 52.4693 222.233 -441.884 493.93 -356.906 90.3987 PRESSAVG: 42332000 22.2524 23.8021 68.2781 23.8021 10.3045 58.5304 68.2781 58.5304 8.76831 GPRESSAVG: 42332000 21.4125 23.7084 66.9819 25.0634 7.63624 58.1389 67.5385 58.8049 10.5056 TIMING: 42332000 CPU: 12034.4, 0.00851795/step Wall: 12034.4, 0.00851795/step, 18.1432 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42332000 1943.4343 10448.2892 6805.5969 82.5045 -67896.9094 -487.2086 0.0000 0.0000 21965.3146 -27138.9785 310.4030 -49104.2931 -26970.3043 311.0672 -8.8899 15.7863 310440.0875 13.7751 13.1848 PRESSURE: 42332500 75.6415 155.271 141.759 155.271 60.8191 489.241 141.759 489.241 66.2561 GPRESSURE: 42332500 44.0096 15.6078 95.4021 212.935 101.995 486.789 12.3247 414.098 71.9269 PRESSAVG: 42332500 -33.876 8.22679 31.7294 8.22679 31.194 12.5334 31.7294 12.5334 -4.79497 GPRESSAVG: 42332500 -33.707 8.16054 29.7322 8.04148 29.5922 12.5797 29.839 14.4931 -5.53783 TIMING: 42332500 CPU: 12038.6, 0.00841421/step Wall: 12038.6, 0.00841421/step, 17.9211 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42332500 1871.4827 10430.2138 6817.2040 75.7633 -67882.8762 -598.8691 0.0000 0.0000 21944.0151 -27343.0665 310.1020 -49287.0816 -27169.9395 309.8767 67.5722 72.6438 309882.0433 -2.4923 -3.2175 PRESSURE: 42333000 -741.721 271.329 -111.9 271.329 -356.503 24.4437 -111.9 24.4437 225.427 GPRESSURE: 42333000 -509.56 278.372 -94.1472 -3.48063 -417.26 46.7062 -76.6516 -90.2669 100.05 PRESSAVG: 42333000 -2.23327 7.88249 20.3515 7.88249 -47.6717 4.64285 20.3515 4.64285 -14.7512 GPRESSAVG: 42333000 -2.6005 7.55404 18.7901 8.35325 -47.5087 5.80792 21.4424 7.07745 -13.0138 TIMING: 42333000 CPU: 12042.9, 0.00854751/step Wall: 12042.9, 0.00854751/step, 18.2038 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42333000 1824.3012 10365.6653 6841.9103 80.7067 -67961.7940 -468.5228 0.0000 0.0000 21905.1980 -27412.5354 309.5534 -49317.7333 -27244.1719 309.3165 -290.9323 -275.5896 310486.5467 -21.5520 -21.0410 LDB: ============= START OF LOAD BALANCING ============== 12046 LDB: ============== END OF LOAD BALANCING =============== 12046 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12046 LDB: ============= START OF LOAD BALANCING ============== 12046.3 LDB: Largest compute 140 load 0.039159 is 13.2% of average load 0.297285 LDB: Average compute 0.010254 is 3.4% of average load 0.297285 LDB: TIME 12046.3 LOAD: AVG 0.297285 MAX 0.316667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12046.3 LOAD: AVG 0.297285 MAX 0.316667 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12046.3 LOAD: AVG 0.297285 MAX 0.313437 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12046.3 LDB: =============== DONE WITH MIGRATION ================ 12046.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42333500 287.709 -338.461 -150.192 -338.461 453.391 7.62141 -150.192 7.62141 284.566 GPRESSURE: 42333500 402.616 -392.306 -160.247 -163.053 475.363 -97.7592 -169.557 -4.41071 192.18 PRESSAVG: 42333500 7.63779 -85.0981 45.2932 -85.0981 18.217 0.291303 45.2932 0.291303 39.9272 GPRESSAVG: 42333500 7.04855 -88.1589 46.2499 -86.0278 17.5202 0.0135585 45.4663 0.192012 40.1571 TIMING: 42333500 CPU: 12047.2, 0.00861363/step Wall: 12047.2, 0.00861363/step, 18.3434 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42333500 1870.1681 10379.9634 6821.2105 90.9161 -67855.2354 -529.7153 0.0000 0.0000 21940.9054 -27281.7873 310.0580 -49222.6927 -27110.4455 310.1525 341.8888 356.7195 309930.9733 21.9273 21.5753 PRESSURE: 42334000 518.532 169.265 -11.3434 169.265 262.273 -63.3922 -11.3434 -63.3922 -82.5409 GPRESSURE: 42334000 450.786 90.2324 -183.51 112.064 395.186 -89.4764 26.6073 -210.93 -111.873 PRESSAVG: 42334000 3.73934 -20.2917 -52.715 -20.2917 -25.8292 52.7504 -52.715 52.7504 -10.9152 GPRESSAVG: 42334000 3.63562 -19.2674 -54.4352 -20.7149 -24.6684 52.6684 -53.3224 51.9848 -11.5053 TIMING: 42334000 CPU: 12051.4, 0.00843849/step Wall: 12051.4, 0.00843849/step, 17.9693 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42334000 1859.6096 10377.0590 6869.4897 85.5683 -67617.6782 -466.4285 0.0000 0.0000 21681.7974 -27210.5827 306.3964 -48892.3801 -27044.0971 309.8238 232.7547 244.6998 311791.2538 -11.0017 -10.8460 PRESSURE: 42334500 -373.504 554.268 -214.376 554.268 -105.744 393.514 -214.376 393.514 -467.718 GPRESSURE: 42334500 -212.43 385.951 -203.488 522.524 -197.995 107.526 -256.99 552.081 -438.041 PRESSAVG: 42334500 28.7083 -29.2444 24.5812 -29.2444 -96.717 -13.1165 24.5812 -13.1165 -23.0299 GPRESSAVG: 42334500 26.7614 -30.8599 25.5086 -30.3265 -95.4458 -14.4321 24.5636 -11.4948 -23.6046 TIMING: 42334500 CPU: 12055.7, 0.00847948/step Wall: 12055.7, 0.00847948/step, 18.0554 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42334500 1858.2162 10260.9894 6825.3637 78.8845 -67756.6046 -681.0203 0.0000 0.0000 21927.6278 -27486.5433 309.8704 -49414.1711 -27318.9797 309.8757 -315.6556 -282.8222 312543.3187 -30.3462 -30.7630 LDB: ============= START OF LOAD BALANCING ============== 12059.6 LDB: ============== END OF LOAD BALANCING =============== 12059.6 LDB: =============== DONE WITH MIGRATION ================ 12059.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12059.9 LDB: Largest compute 140 load 0.039440 is 13.1% of average load 0.301165 LDB: Average compute 0.010213 is 3.4% of average load 0.301165 LDB: TIME 12059.9 LOAD: AVG 0.301165 MAX 0.32732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12059.9 LOAD: AVG 0.301165 MAX 0.32732 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12059.9 LOAD: AVG 0.301165 MAX 0.31764 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12059.9 LDB: =============== DONE WITH MIGRATION ================ 12059.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42335000 WRITING COORDINATES TO RESTART FILE AT STEP 42335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42335000 -248.99 519.999 343.67 519.999 -63.9806 159.912 343.67 159.912 -324.706 GPRESSURE: 42335000 -186.209 367.767 381.631 513.314 -13.5422 -8.57103 156.955 360.287 -337.475 PRESSAVG: 42335000 34.7249 -28.3038 54.4643 -28.3038 -6.45054 55.2057 54.4643 55.2057 -24.9108 GPRESSAVG: 42335000 34.5192 -27.2724 53.9546 -28.0212 -7.43455 56.0287 54.7724 53.6654 -24.2564 TIMING: 42335000 CPU: 12059.9, 0.00852871/step Wall: 12059.9, 0.00852871/step, 18.1591 hours remaining, 3833.011719 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: 42335000 1845.8246 10333.4353 6868.4863 90.1250 -67655.4821 -591.4371 0.0000 0.0000 22037.9430 -27071.1050 311.4293 -49109.0480 -26908.2705 309.8465 -212.5588 -179.0753 312085.0633 1.1212 0.9427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42335000 PRESSURE: 42335500 315.477 59.4268 -313.691 59.4268 -178.785 -25.6039 -313.691 -25.6039 -287.171 GPRESSURE: 42335500 237.21 -63.9995 -393.317 210.55 -204.576 11.5144 -183.883 -88.8914 -136.664 PRESSAVG: 42335500 53.6885 66.1945 14.8973 66.1945 -21.73 2.00579 14.8973 2.00579 4.90848 GPRESSAVG: 42335500 51.7577 66.4311 14.1564 66.8504 -21.767 2.78949 14.6099 1.83168 4.43901 TIMING: 42335500 CPU: 12064.1, 0.00843956/step Wall: 12064.1, 0.00843956/step, 17.9681 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42335500 1896.6783 10498.0353 6833.7175 91.5153 -67731.2623 -612.6582 0.0000 0.0000 22146.7043 -26877.2699 312.9663 -49023.9742 -26709.9379 311.8859 -50.1597 -34.6768 311204.5049 12.2890 11.4766 PRESSURE: 42336000 -169.731 -156.461 -435.1 -156.461 -210.294 124.949 -435.1 124.949 -122.512 GPRESSURE: 42336000 -286.409 -78.4397 -360.236 -101.174 -237.002 25.3256 -192.078 57.9009 -11.3696 PRESSAVG: 42336000 -83.8767 1.44644 17.1142 1.44644 10.4949 15.9514 17.1142 15.9514 -37.3533 GPRESSAVG: 42336000 -84.7746 2.06581 15.1951 1.73156 9.49194 15.1978 19.5797 15.4842 -35.5616 TIMING: 42336000 CPU: 12068.4, 0.00855174/step Wall: 12068.4, 0.00855174/step, 18.2057 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42336000 1834.1879 10310.9063 6819.0658 80.7430 -67750.0418 -603.1162 0.0000 0.0000 22056.5497 -27251.7053 311.6922 -49308.2550 -27086.1394 310.6552 -167.5125 -178.2601 310706.3416 -36.9117 -36.9481 LDB: ============= START OF LOAD BALANCING ============== 12073.2 LDB: ============== END OF LOAD BALANCING =============== 12073.2 LDB: =============== DONE WITH MIGRATION ================ 12073.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12073.6 LDB: Largest compute 2954 load 0.039690 is 13.4% of average load 0.295980 LDB: Average compute 0.010204 is 3.4% of average load 0.295980 LDB: TIME 12073.6 LOAD: AVG 0.29598 MAX 0.322066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12073.6 LOAD: AVG 0.29598 MAX 0.322066 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12073.6 LOAD: AVG 0.29598 MAX 0.311744 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12073.6 LDB: =============== DONE WITH MIGRATION ================ 12073.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42336500 -103.114 -634.019 28.8546 -634.019 -572.821 -58.8846 28.8546 -58.8846 -74.0499 GPRESSURE: 42336500 -3.0134 -495.989 143.481 -410.852 -585.636 -36.7971 140.697 -97.7836 -106.636 PRESSAVG: 42336500 4.82799 36.6946 15.2595 36.6946 -56.683 -29.613 15.2595 -29.613 -5.78177 GPRESSAVG: 42336500 6.55347 36.6948 17.3992 35.706 -55.146 -28.3488 13.6342 -29.233 -6.26543 TIMING: 42336500 CPU: 12072.7, 0.00860789/step Wall: 12072.7, 0.00860788/step, 18.324 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42336500 1807.0611 10315.5630 6778.7441 85.7565 -67803.2300 -665.1557 0.0000 0.0000 21887.4612 -27593.7997 309.3028 -49481.2609 -27418.0983 309.5086 -249.9949 -231.7619 311309.5999 -19.2122 -18.2860 PRESSURE: 42337000 -167.808 115.607 210.359 115.607 -1114.14 116.627 210.359 116.627 -197.923 GPRESSURE: 42337000 -205.172 2.37713 240.582 71.998 -990.062 206.493 27.6349 97.1546 -226.779 PRESSAVG: 42337000 45.3604 13.5798 51.481 13.5798 22.7989 -13.8785 51.481 -13.8785 -23.4402 GPRESSAVG: 42337000 44.6514 15.4485 50.2179 13.7364 21.3135 -12.9872 51.9382 -14.4347 -22.1614 TIMING: 42337000 CPU: 12077, 0.00856783/step Wall: 12077, 0.00856783/step, 18.2376 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42337000 1896.1774 10433.7470 6849.6207 78.6817 -67564.1899 -812.6877 0.0000 0.0000 22054.7026 -27063.9483 311.6661 -49118.6510 -26893.0548 309.7169 -493.2892 -474.0044 311919.8851 14.9063 14.6012 PRESSURE: 42337500 -317.564 376.164 182.935 376.164 -371.648 -132.75 182.935 -132.75 -442.288 GPRESSURE: 42337500 -250.579 253.343 87.8384 324.714 -383.813 39.4003 12.7283 -154.854 -353.784 PRESSAVG: 42337500 -31.9245 5.05116 -20.8497 5.05116 32.6643 -29.7229 -20.8497 -29.7229 -1.244 GPRESSAVG: 42337500 -34.1899 4.01633 -22.4133 2.66105 32.105 -27.8302 -22.3217 -28.6534 -0.730638 TIMING: 42337500 CPU: 12081.3, 0.00862013/step Wall: 12081.3, 0.00862013/step, 18.3477 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42337500 1889.7183 10440.0819 6858.9644 84.0156 -67556.8558 -791.7283 0.0000 0.0000 22063.9395 -27011.8644 311.7967 -49075.8038 -26842.5426 311.6347 -377.1669 -329.3921 311654.1535 -0.1681 -0.9385 LDB: ============= START OF LOAD BALANCING ============== 12087 LDB: ============== END OF LOAD BALANCING =============== 12087 LDB: =============== DONE WITH MIGRATION ================ 12087 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12087.3 LDB: Largest compute 3237 load 0.040652 is 13.7% of average load 0.296247 LDB: Average compute 0.010204 is 3.4% of average load 0.296247 LDB: TIME 12087.3 LOAD: AVG 0.296247 MAX 0.32887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12087.3 LOAD: AVG 0.296247 MAX 0.32887 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12087.4 LOAD: AVG 0.296247 MAX 0.312019 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12087.4 LDB: =============== DONE WITH MIGRATION ================ 12087.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42338000 15.795 310.017 433.719 310.017 142.349 174.136 433.719 174.136 -209.89 GPRESSURE: 42338000 -46.3878 233.914 301.28 296.993 140.068 158.291 548.532 75.9287 -93.0747 PRESSAVG: 42338000 43.2419 69.5714 -34.2877 69.5714 8.79593 -14.6008 -34.2877 -14.6008 20.8875 GPRESSAVG: 42338000 41.2786 68.8561 -34.3245 72.1651 8.20068 -13.8937 -33.3569 -16.6074 18.4345 TIMING: 42338000 CPU: 12085.7, 0.00867375/step Wall: 12085.7, 0.00867375/step, 18.4606 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42338000 1823.5505 10286.0486 6858.0065 99.0345 -68047.3905 -422.6556 0.0000 0.0000 22060.7759 -27342.6301 311.7520 -49403.4060 -27155.2666 310.8947 -17.2485 0.2018 312126.0609 24.3084 22.6379 PRESSURE: 42338500 -464.757 6.41764 -86.038 6.41764 -641.249 189.708 -86.038 189.708 -393.102 GPRESSURE: 42338500 -494.912 -181.755 -38.4223 -135.126 -556.719 200.661 10.6213 205.486 -476.906 PRESSAVG: 42338500 -60.155 -14.0029 22.7355 -14.0029 68.2574 -26.8773 22.7355 -26.8773 4.87027 GPRESSAVG: 42338500 -60.4222 -13.1169 23.9172 -15.3942 66.4358 -26.6756 21.4214 -27.6477 5.42138 TIMING: 42338500 CPU: 12089.9, 0.0084918/step Wall: 12089.9, 0.0084918/step, 18.0722 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42338500 1904.0048 10276.0035 6802.8176 80.6107 -67747.0705 -629.8161 0.0000 0.0000 21916.1681 -27397.2820 309.7084 -49313.4501 -27226.0656 309.6667 -499.7026 -509.5125 310851.9957 4.3242 3.8117 PRESSURE: 42339000 186.949 378.623 133.162 378.623 -603.174 28.5819 133.162 28.5819 -434.789 GPRESSURE: 42339000 175.445 256.259 -93.2271 216.226 -458.304 -85.0872 190.773 113.03 -470.301 PRESSAVG: 42339000 -70.4118 -10.5032 -41.0323 -10.5032 50.4197 2.60264 -41.0323 2.60264 2.18829 GPRESSAVG: 42339000 -70.5799 -10.5646 -42.1316 -8.55201 50.8183 2.33694 -41.2641 5.81425 2.99204 TIMING: 42339000 CPU: 12094.2, 0.00851544/step Wall: 12094.2, 0.00851544/step, 18.1213 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42339000 1864.5233 10383.2381 6891.2864 82.4138 -67742.1069 -668.5241 0.0000 0.0000 21986.8175 -27202.3520 310.7068 -49189.1695 -27032.5116 310.8562 -283.6710 -251.0534 310891.3655 -5.9346 -5.5898 PRESSURE: 42339500 106.184 28.943 241.102 28.943 -131.06 -388.648 241.102 -388.648 -260.587 GPRESSURE: 42339500 56.4966 -65.2811 106.594 3.91455 -12.9638 -248.447 120.463 -481.123 -204.939 PRESSAVG: 42339500 23.9751 18.8502 -71.7964 18.8502 13.6156 11.6073 -71.7964 11.6073 -7.31536 GPRESSAVG: 42339500 23.6659 19.703 -71.2762 20.0075 14.8986 13.0964 -73.7696 10.7383 -9.87437 TIMING: 42339500 CPU: 12098.4, 0.00855787/step Wall: 12098.4, 0.00855787/step, 18.2104 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42339500 1842.8753 10326.4202 6912.1432 78.8675 -67715.6600 -518.4314 0.0000 0.0000 21970.2958 -27103.4895 310.4733 -49073.7853 -26925.6737 310.7715 -95.1546 -53.8022 311891.2723 10.0918 9.5634 LDB: ============= START OF LOAD BALANCING ============== 12100.7 LDB: ============== END OF LOAD BALANCING =============== 12100.7 LDB: =============== DONE WITH MIGRATION ================ 12100.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12101 LDB: Largest compute 1888 load 0.037357 is 12.6% of average load 0.296503 LDB: Average compute 0.010210 is 3.4% of average load 0.296503 LDB: TIME 12101 LOAD: AVG 0.296503 MAX 0.319757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12101 LOAD: AVG 0.296503 MAX 0.319757 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12101 LOAD: AVG 0.296503 MAX 0.312706 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12101 LDB: =============== DONE WITH MIGRATION ================ 12101 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42340000 WRITING COORDINATES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42340000 -176.216 84.459 -223.502 84.459 191.376 444.324 -223.502 444.324 -593.574 GPRESSURE: 42340000 -204.142 118.579 -216.71 303.439 289.497 424.469 -77.5633 563.143 -578.584 PRESSAVG: 42340000 -13.4537 18.778 41.2275 18.778 -18.8773 39.3953 41.2275 39.3953 -8.45151 GPRESSAVG: 42340000 -12.649 18.7794 40.3042 20.8471 -19.3352 41.8533 41.361 36.28 -8.86654 TIMING: 42340000 CPU: 12102.7, 0.00852942/step Wall: 12102.7, 0.00852942/step, 18.1487 hours remaining, 3833.011719 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: 42340000 1897.8826 10459.1085 6829.4369 80.9263 -67872.9295 -434.8016 0.0000 0.0000 22111.8665 -26928.5103 312.4740 -49040.3768 -26758.3667 311.2310 -192.8046 -164.4096 310935.6428 -13.5942 -13.6169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42340000 PRESSURE: 42340500 -215.441 44.4062 -232.817 44.4062 220.728 -50.5008 -232.817 -50.5008 -490.84 GPRESSURE: 42340500 -106.63 138.032 -48.9379 17.448 192.17 -159.816 -187.879 -205.402 -494.982 PRESSAVG: 42340500 -7.14632 -14.3843 -24.0011 -14.3843 5.94575 -4.22642 -24.0011 -4.22642 -3.42139 GPRESSAVG: 42340500 -8.86457 -13.2192 -23.7836 -16.5377 6.02413 -5.61581 -26.6117 -3.6742 -3.61567 TIMING: 42340500 CPU: 12107, 0.0085896/step Wall: 12107, 0.0085896/step, 18.2756 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42340500 1888.2521 10372.7775 6861.1051 69.7473 -67844.4097 -599.1044 0.0000 0.0000 22018.0799 -27233.5522 311.1486 -49251.6321 -27069.8810 311.7238 -161.8509 -136.4807 309586.5446 -1.5407 -2.1520 PRESSURE: 42341000 187.613 -26.1214 -220.119 -26.1214 255.817 142.07 -220.119 142.07 -432.85 GPRESSURE: 42341000 216.957 -298.667 -158.347 0.942675 160.253 162.966 -58.7235 69.7003 -267.286 PRESSAVG: 42341000 38.9058 52.9904 -48.4881 52.9904 31.3221 15.0046 -48.4881 15.0046 39.1728 GPRESSAVG: 42341000 37.5148 53.3161 -49.3083 52.496 31.5104 14.6489 -47.4759 16.5039 38.3357 TIMING: 42341000 CPU: 12111.3, 0.0085276/step Wall: 12111.3, 0.0085276/step, 18.1425 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42341000 1945.7101 10421.8412 6869.2183 86.5094 -68264.3212 -521.8485 0.0000 0.0000 22174.2498 -27288.6408 313.3555 -49462.8906 -27111.1679 310.7392 3.5267 36.6416 309608.6393 36.4669 35.7870 LDB: ============= START OF LOAD BALANCING ============== 12114.3 LDB: ============== END OF LOAD BALANCING =============== 12114.3 LDB: =============== DONE WITH MIGRATION ================ 12114.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12114.7 LDB: Largest compute 3237 load 0.038782 is 13.0% of average load 0.297876 LDB: Average compute 0.010264 is 3.4% of average load 0.297876 LDB: TIME 12114.7 LOAD: AVG 0.297876 MAX 0.326206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12114.7 LOAD: AVG 0.297876 MAX 0.326206 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12114.7 LOAD: AVG 0.297876 MAX 0.314036 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12114.7 LDB: =============== DONE WITH MIGRATION ================ 12114.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42341500 281.666 -104.139 92.983 -104.139 43.1466 337.633 92.983 337.633 97.7247 GPRESSURE: 42341500 170.687 -437.605 169.809 -140.976 135.836 302.764 -11.0552 173.634 170.366 PRESSAVG: 42341500 13.4389 -6.8595 17.1862 -6.8595 28.8738 -85.5068 17.1862 -85.5068 9.81091 GPRESSAVG: 42341500 13.373 -7.28018 17.9547 -7.43321 29.0659 -85.793 17.1409 -85.3746 10.9709 TIMING: 42341500 CPU: 12115.5, 0.008502/step Wall: 12115.5, 0.008502/step, 18.0868 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42341500 1783.0874 10350.6377 6937.4271 77.3851 -67951.6134 -533.2242 0.0000 0.0000 22125.3372 -27210.9632 312.6643 -49336.3003 -27034.5970 310.7578 140.8456 158.9630 309854.9082 17.3745 17.8033 PRESSURE: 42342000 404.548 -153.394 74.8727 -153.394 458.929 -121.028 74.8727 -121.028 511.569 GPRESSURE: 42342000 338.395 -174.077 120.57 -83.3344 390.61 -219.195 257.323 112.365 716.799 PRESSAVG: 42342000 11.5708 25.0719 54.2937 25.0719 -21.1154 17.9351 54.2937 17.9351 5.30186 GPRESSAVG: 42342000 12.7338 25.0252 54.2088 23.1737 -21.6208 20.223 57.0538 16.9676 5.58213 TIMING: 42342000 CPU: 12119.8, 0.00849617/step Wall: 12119.8, 0.00849617/step, 18.0732 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42342000 1858.1065 10433.5345 6837.0235 69.8725 -68141.6240 -568.5625 0.0000 0.0000 21853.4161 -27658.2334 308.8217 -49511.6495 -27483.7603 309.2029 458.3486 481.9348 308345.8628 -1.4143 -1.1016 PRESSURE: 42342500 -172.084 326.873 -26.9337 326.873 -397.745 -259.497 -26.9337 -259.497 631.851 GPRESSURE: 42342500 -25.3039 284.641 79.6953 207.143 -420.505 -252.964 117.625 -136.259 603.457 PRESSAVG: 42342500 -24.3055 -24.6754 -1.60972 -24.6754 -18.3586 -6.58865 -1.60972 -6.58865 -2.15929 GPRESSAVG: 42342500 -22.2455 -22.6628 -1.76696 -26.734 -17.0393 -7.72379 -3.22266 -8.93911 -1.82337 TIMING: 42342500 CPU: 12124, 0.00849836/step Wall: 12124, 0.00849836/step, 18.0767 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42342500 1892.1827 10345.0778 6904.6046 74.3742 -67706.5048 -693.7519 0.0000 0.0000 21952.6947 -27231.3227 310.2246 -49184.0175 -27062.5112 310.8380 20.6738 52.5495 310776.2197 -14.9411 -13.7027 LDB: ============= START OF LOAD BALANCING ============== 12128 LDB: ============== END OF LOAD BALANCING =============== 12128 LDB: =============== DONE WITH MIGRATION ================ 12128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12128.3 LDB: Largest compute 140 load 0.040861 is 13.4% of average load 0.305559 LDB: Average compute 0.010246 is 3.4% of average load 0.305559 LDB: TIME 12128.3 LOAD: AVG 0.305559 MAX 0.332176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12128.3 LOAD: AVG 0.305559 MAX 0.332176 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12128.3 LOAD: AVG 0.305559 MAX 0.322302 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12128.3 LDB: =============== DONE WITH MIGRATION ================ 12128.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42343000 519.873 -112.113 -34.9622 -112.113 326.014 -141.683 -34.9622 -141.683 -604.248 GPRESSURE: 42343000 633.597 -107.154 64.7085 -41.2639 256.035 -187.276 -95.7469 3.81444 -570.015 PRESSAVG: 42343000 75.0581 -56.4333 -23.5685 -56.4333 -55.9068 -32.4567 -23.5685 -32.4567 -10.3869 GPRESSAVG: 42343000 77.594 -56.1168 -20.9081 -56.0195 -56.6812 -35.4199 -22.0653 -32.4969 -10.3119 TIMING: 42343000 CPU: 12128.3, 0.00858731/step Wall: 12128.3, 0.00858731/step, 18.2647 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42343000 1884.7391 10279.5440 6886.4728 65.3067 -67695.1115 -708.8539 0.0000 0.0000 21773.5509 -27514.3519 307.6930 -49287.9028 -27342.1040 308.6967 80.5465 106.5390 309816.7249 2.9215 3.5336 PRESSURE: 42343500 118.692 -203.922 87.1706 -203.922 -46.3443 -117.752 87.1706 -117.752 120.31 GPRESSURE: 42343500 166.985 -78.7463 25.8795 -139.009 -26.3861 -18.214 19.3415 -124.833 138.304 PRESSAVG: 42343500 53.6921 -65.3725 65.285 -65.3725 -7.37607 17.4565 65.285 17.4565 6.40134 GPRESSAVG: 42343500 51.9262 -64.7356 63.3265 -65.9563 -7.42913 17.49 66.8891 18.2524 6.42239 TIMING: 42343500 CPU: 12132.5, 0.00848742/step Wall: 12132.5, 0.00848742/step, 18.0511 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42343500 1866.7919 10436.2810 6854.8214 83.5890 -67635.0225 -724.3432 0.0000 0.0000 21849.5073 -27268.3750 308.7664 -49117.8823 -27099.9246 309.3532 64.2192 92.9678 310306.2510 17.5725 16.9731 PRESSURE: 42344000 495.183 -151.392 -171.545 -151.392 625.215 95.1133 -171.545 95.1133 330.526 GPRESSURE: 42344000 641.539 -225.221 -259.297 -283.431 565.524 -12.2631 -97.7272 314.507 318.98 PRESSAVG: 42344000 8.5596 12.9994 52.192 12.9994 8.94706 -47.9933 52.192 -47.9933 9.98034 GPRESSAVG: 42344000 8.7645 10.1278 51.9682 12.6345 11.3046 -49.3779 49.8572 -48.377 9.3066 TIMING: 42344000 CPU: 12136.8, 0.00850916/step Wall: 12136.8, 0.00850916/step, 18.0962 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42344000 1852.8719 10293.8011 6863.6246 72.9686 -67683.8876 -596.2947 0.0000 0.0000 21973.9760 -27222.9400 310.5254 -49196.9161 -27055.2537 309.7605 483.6414 508.6809 309762.0925 9.1623 9.7919 LDB: ============= START OF LOAD BALANCING ============== 12141.6 LDB: ============== END OF LOAD BALANCING =============== 12141.6 LDB: =============== DONE WITH MIGRATION ================ 12141.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12141.9 LDB: Largest compute 94 load 0.037714 is 12.5% of average load 0.302160 LDB: Average compute 0.010286 is 3.4% of average load 0.302160 LDB: TIME 12141.9 LOAD: AVG 0.30216 MAX 0.332842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12141.9 LOAD: AVG 0.30216 MAX 0.332842 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12141.9 LOAD: AVG 0.30216 MAX 0.318611 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12141.9 LDB: =============== DONE WITH MIGRATION ================ 12141.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42344500 -541.056 -26.1265 302.62 -26.1265 86.7642 432.413 302.62 432.413 -143.027 GPRESSURE: 42344500 -431.577 154.424 205.187 5.07049 63.6793 365.205 343.54 484.383 -151.852 PRESSAVG: 42344500 32.3681 7.60229 47.253 7.60229 11.8645 37.0205 47.253 37.0205 -35.9322 GPRESSAVG: 42344500 32.3717 9.7084 47.9977 7.68771 12.9172 35.8605 48.6065 36.2249 -36.7648 TIMING: 42344500 CPU: 12141.1, 0.00854956/step Wall: 12141.1, 0.00854956/step, 18.1809 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42344500 1908.1719 10336.4276 6834.1473 87.7976 -67789.2817 -572.8762 0.0000 0.0000 22072.0865 -27123.5272 311.9118 -49195.6137 -26955.2355 310.0808 -199.1062 -173.2501 309119.5218 2.7668 2.8413 WRITING COORDINATES TO DCD FILE AT STEP 42345000 WRITING COORDINATES TO RESTART FILE AT STEP 42345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42345000 -250.345 103.876 -173.485 103.876 -531.015 307.958 -173.485 307.958 60.1437 GPRESSURE: 42345000 -273.233 -141.763 -68.4008 76.6609 -365.911 398.826 -121.438 101.037 7.60989 PRESSAVG: 42345000 -8.29891 -9.44257 27.9273 -9.44257 48.7298 9.22064 27.9273 9.22064 9.11874 GPRESSAVG: 42345000 -8.16134 -11.2553 28.2596 -7.35121 49.3601 11.3574 27.7356 9.98853 11.3332 TIMING: 42345000 CPU: 12145.4, 0.00858808/step Wall: 12145.4, 0.00858809/step, 18.2616 hours remaining, 3833.011719 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: 42345000 1912.9288 10259.2220 6934.5530 86.6874 -67682.1597 -723.5321 0.0000 0.0000 21960.1128 -27252.1879 310.3294 -49212.3007 -27072.8973 310.5997 -240.4056 -210.5113 311423.2565 16.5165 17.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42345000 PRESSURE: 42345500 -596.007 -297.592 148.784 -297.592 -940.548 -56.0204 148.784 -56.0204 -801.4 GPRESSURE: 42345500 -724.231 -164.182 93.8772 -88.6648 -648.537 -55.9748 364.735 10.6374 -893.51 PRESSAVG: 42345500 36.6371 -10.2209 -18.8889 -10.2209 -43.3568 12.5499 -18.8889 12.5499 1.45091 GPRESSAVG: 42345500 36.8609 -10.1408 -18.8014 -8.77672 -45.0358 10.6318 -18.3896 11.563 1.30192 TIMING: 42345500 CPU: 12149.6, 0.00854308/step Wall: 12149.6, 0.00854308/step, 18.1647 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42345500 1909.6197 10331.8821 6870.1160 77.7625 -67687.9253 -863.0572 0.0000 0.0000 21819.4070 -27542.1953 308.3411 -49361.6023 -27375.2274 309.0704 -779.3182 -755.4260 309728.0453 -1.7562 -2.2910 LDB: ============= START OF LOAD BALANCING ============== 12155.3 LDB: ============== END OF LOAD BALANCING =============== 12155.3 LDB: =============== DONE WITH MIGRATION ================ 12155.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12155.6 LDB: Largest compute 754 load 0.038852 is 12.7% of average load 0.305139 LDB: Average compute 0.010294 is 3.4% of average load 0.305139 LDB: TIME 12155.6 LOAD: AVG 0.305139 MAX 0.330577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12155.6 LOAD: AVG 0.305139 MAX 0.330577 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12155.6 LOAD: AVG 0.305139 MAX 0.321483 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12155.6 LDB: =============== DONE WITH MIGRATION ================ 12155.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42346000 -133.41 -150.271 -211.686 -150.271 -301.083 -222.238 -211.686 -222.238 -494.37 GPRESSURE: 42346000 -210.121 -39.8319 -177.698 -174.026 -256.237 -245.222 -11.3727 -160.213 -442.412 PRESSAVG: 42346000 20.0214 4.36081 -33.0667 4.36081 -31.47 -74.2227 -33.0667 -74.2227 2.70214 GPRESSAVG: 42346000 19.9466 3.62035 -33.3531 4.40159 -32.1415 -73.0037 -34.66 -71.7994 4.7346 TIMING: 42346000 CPU: 12153.9, 0.00857419/step Wall: 12153.9, 0.00857419/step, 18.2297 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42346000 1899.3285 10225.1769 6849.3758 86.9197 -67441.5957 -877.3433 0.0000 0.0000 21975.6975 -27282.4408 310.5497 -49258.1383 -27101.7016 309.7181 -309.6212 -302.9232 310008.8138 -2.9155 -2.4868 PRESSURE: 42346500 -139.989 32.7169 100.34 32.7169 -47.466 179.39 100.34 179.39 185.105 GPRESSURE: 42346500 -54.5436 343.457 203.67 -8.8593 59.2095 221.481 -174.858 44.6175 61.5547 PRESSAVG: 42346500 -5.9352 -16.8593 22.9303 -16.8593 -20.6743 -37.186 22.9303 -37.186 -28.1269 GPRESSAVG: 42346500 -4.37387 -16.6921 22.9577 -15.5379 -20.2703 -36.7985 21.9383 -38.3266 -29.7278 TIMING: 42346500 CPU: 12158.1, 0.0084158/step Wall: 12158.1, 0.0084158/step, 17.8918 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42346500 1898.0378 10458.8372 6855.3832 74.3717 -67706.7340 -536.9060 0.0000 0.0000 21814.5115 -27142.4987 308.2719 -48957.0102 -26983.5209 310.0581 -0.7834 22.0735 313152.3241 -18.2455 -18.1240 PRESSURE: 42347000 620.788 60.6092 132.36 60.6092 377.529 309.396 132.36 309.396 400.94 GPRESSURE: 42347000 691.515 -37.3641 281.676 -26.4522 358.254 367.818 -163.313 189.251 302.82 PRESSAVG: 42347000 24.307 -45.0578 -4.63109 -45.0578 -17.9318 -14.1848 -4.63109 -14.1848 12.6918 GPRESSAVG: 42347000 25.2037 -42.8752 -2.72955 -44.446 -17.6846 -14.0795 -5.1684 -16.1404 12.3306 TIMING: 42347000 CPU: 12162.4, 0.00847158/step Wall: 12162.4, 0.00847158/step, 18.0092 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42347000 1880.6030 10365.6783 6838.0515 79.7447 -67742.2416 -579.5959 0.0000 0.0000 22067.2181 -27090.5418 311.8430 -49157.7599 -26918.4784 311.0288 466.4188 450.8631 310799.2559 6.3557 6.6165 PRESSURE: 42347500 77.9201 32.8516 -18.2757 32.8516 -574.943 -18.656 -18.2757 -18.656 163.88 GPRESSURE: 42347500 -65.976 122.232 -129.3 32.5161 -363.744 91.1701 88.1374 32.5568 156.479 PRESSAVG: 42347500 -9.14941 -77.2013 -26.2735 -77.2013 25.0087 -111.571 -26.2735 -111.571 10.1543 GPRESSAVG: 42347500 -7.1959 -78.6456 -27.2897 -76.0252 27.0434 -112.35 -23.8087 -110.043 11.2745 TIMING: 42347500 CPU: 12166.6, 0.00842841/step Wall: 12166.6, 0.00842841/step, 17.9162 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42347500 1909.1483 10393.9121 6823.6511 83.6377 -67652.6155 -765.0473 0.0000 0.0000 21928.4785 -27278.8351 309.8824 -49207.3136 -27096.9931 310.7693 -111.0475 -91.0804 312147.0056 8.6712 10.3740 LDB: ============= START OF LOAD BALANCING ============== 12168.8 LDB: ============== END OF LOAD BALANCING =============== 12168.8 LDB: =============== DONE WITH MIGRATION ================ 12168.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12169.1 LDB: Largest compute 140 load 0.038628 is 13.0% of average load 0.296933 LDB: Average compute 0.010216 is 3.4% of average load 0.296933 LDB: TIME 12169.2 LOAD: AVG 0.296933 MAX 0.323758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12169.2 LOAD: AVG 0.296933 MAX 0.323758 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12169.2 LOAD: AVG 0.296933 MAX 0.312443 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12169.2 LDB: =============== DONE WITH MIGRATION ================ 12169.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42348000 335.419 90.777 381.588 90.777 -122.411 65.5248 381.588 65.5248 -486.368 GPRESSURE: 42348000 143.877 54.4782 259.063 169.509 -11.7345 -68.4065 209.52 216.292 -402.566 PRESSAVG: 42348000 -35.7128 -18.167 -80.7691 -18.167 5.29553 -37.054 -80.7691 -37.054 -25.1807 GPRESSAVG: 42348000 -35.2972 -18.9237 -82.2768 -19.6877 5.59166 -35.745 -81.2262 -35.8464 -25.0479 TIMING: 42348000 CPU: 12170.8, 0.0084973/step Wall: 12170.8, 0.0084973/step, 18.0615 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42348000 1839.4744 10322.7611 6802.8194 91.1871 -67809.4382 -541.8925 0.0000 0.0000 21963.9537 -27331.1349 310.3837 -49295.0886 -27160.8877 309.4384 -91.1201 -90.1411 311493.9426 -18.5327 -18.2511 PRESSURE: 42348500 -632.723 371.248 -252.895 371.248 510.012 139.198 -252.895 139.198 114.168 GPRESSURE: 42348500 -396.232 309.781 -184.163 226.853 324.913 84.9707 -288.364 227.131 55.0284 PRESSAVG: 42348500 8.35975 -31.806 -8.32258 -31.806 -13.5859 -14.4787 -8.32258 -14.4787 3.59366 GPRESSAVG: 42348500 8.54115 -30.1547 -5.79102 -30.8199 -17.0146 -15.3965 -9.41049 -13.414 3.16108 TIMING: 42348500 CPU: 12175.1, 0.0085471/step Wall: 12175.1, 0.0085471/step, 18.1661 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42348500 1915.8002 10343.5734 6839.1528 94.9707 -67586.5133 -798.4662 0.0000 0.0000 21725.0682 -27466.4143 307.0079 -49191.4825 -27295.4331 308.3995 -2.8474 -5.4302 310806.9261 -0.5442 -1.7708 PRESSURE: 42349000 370.388 126.191 207.095 126.191 9.16513 -60.7988 207.095 -60.7988 -60.3124 GPRESSURE: 42349000 348.002 33.0295 65.9464 178.176 142.272 25.3138 64.7876 -117.514 -115.575 PRESSAVG: 42349000 33.0039 5.97507 -72.7433 5.97507 -54.9094 -50.5677 -72.7433 -50.5677 -5.0912 GPRESSAVG: 42349000 31.0851 6.54988 -74.6444 4.99813 -54.5895 -48.9568 -72.1895 -54.269 -4.1139 TIMING: 42349000 CPU: 12179.4, 0.00854468/step Wall: 12179.4, 0.00854468/step, 18.1598 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42349000 1806.1812 10523.8670 6841.2462 73.4836 -67983.2158 -497.8314 0.0000 0.0000 21871.6593 -27364.6099 309.0795 -49236.2691 -27201.2999 309.5460 106.4134 124.8998 310844.8535 -8.9989 -9.2061 LDB: ============= START OF LOAD BALANCING ============== 12182.5 LDB: ============== END OF LOAD BALANCING =============== 12182.5 LDB: =============== DONE WITH MIGRATION ================ 12182.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12182.8 LDB: Largest compute 140 load 0.038240 is 12.7% of average load 0.301207 LDB: Average compute 0.010233 is 3.4% of average load 0.301207 LDB: TIME 12182.8 LOAD: AVG 0.301207 MAX 0.337991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12182.8 LOAD: AVG 0.301207 MAX 0.337991 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12182.8 LOAD: AVG 0.301207 MAX 0.317392 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12182.8 LDB: =============== DONE WITH MIGRATION ================ 12182.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42349500 -674.154 -415.935 185.59 -415.935 -766.847 -340.434 185.59 -340.434 -181.585 GPRESSURE: 42349500 -691.055 -225.468 142.141 -358.128 -668.705 -227.364 209.925 -302.313 -248.244 PRESSAVG: 42349500 46.011 -13.5902 11.2701 -13.5902 -16.5338 36.8556 11.2701 36.8556 21.8324 GPRESSAVG: 42349500 47.9841 -13.7789 13.5138 -11.746 -18.4175 35.6886 10.2254 36.9711 21.7693 TIMING: 42349500 CPU: 12183.6, 0.0085219/step Wall: 12183.6, 0.0085219/step, 18.1102 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42349500 1869.7319 10197.8539 6816.8568 83.9938 -67718.8877 -680.6823 0.0000 0.0000 22087.1110 -27344.0224 312.1241 -49431.1334 -27165.0536 310.0866 -540.8622 -536.0011 310776.8769 17.1032 17.1119 WRITING COORDINATES TO DCD FILE AT STEP 42350000 WRITING COORDINATES TO RESTART FILE AT STEP 42350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42350000 -47.9213 -298.484 118.587 -298.484 -459.745 -185.603 118.587 -185.603 -390.785 GPRESSURE: 42350000 49.176 -408.153 6.50117 -159.097 -507.512 -333.864 89.5813 -198.932 -374.945 PRESSAVG: 42350000 -28.9756 16.3743 27.1192 16.3743 16.04 8.70194 27.1192 8.70194 -17.6101 GPRESSAVG: 42350000 -29.6612 16.5353 26.1594 17.1933 18.3859 8.67748 27.9031 8.09083 -16.7553 TIMING: 42350000 CPU: 12187.9, 0.00848412/step Wall: 12187.9, 0.00848412/step, 18.0287 hours remaining, 3833.011719 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: 42350000 1801.9390 10236.0181 6898.9322 72.3297 -67677.7133 -606.9099 0.0000 0.0000 21742.7088 -27532.6953 307.2572 -49275.4041 -27378.0483 309.6368 -299.4838 -277.7603 311072.2933 -10.1819 -9.3435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42350000 PRESSURE: 42350500 12.6344 -14.7847 -121.542 -14.7847 209.637 -52.1241 -121.542 -52.1241 49.7572 GPRESSURE: 42350500 146.244 4.20028 53.8038 65.5423 109.26 68.8707 -102.044 124.845 62.5754 PRESSAVG: 42350500 -32.22 -23.9024 -44.2484 -23.9024 10.1473 -80.2068 -44.2484 -80.2068 44.3379 GPRESSAVG: 42350500 -32.1343 -24.4777 -42.3953 -26.1415 9.10756 -80.6712 -44.6546 -80.8016 42.6236 TIMING: 42350500 CPU: 12192.1, 0.0084237/step Wall: 12192.1, 0.0084237/step, 17.8992 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42350500 1885.5891 10305.8328 6869.7760 76.6335 -68183.2566 -384.6057 0.0000 0.0000 21826.7567 -27603.2742 308.4449 -49430.0309 -27434.3962 307.9961 90.6761 106.0263 309672.4968 7.4217 6.5323 LDB: ============= START OF LOAD BALANCING ============== 12196 LDB: ============== END OF LOAD BALANCING =============== 12196 LDB: =============== DONE WITH MIGRATION ================ 12196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12196.4 LDB: Largest compute 137 load 0.037427 is 12.3% of average load 0.305329 LDB: Average compute 0.010253 is 3.4% of average load 0.305329 LDB: TIME 12196.4 LOAD: AVG 0.305329 MAX 0.338938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12196.4 LOAD: AVG 0.305329 MAX 0.338938 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12196.4 LOAD: AVG 0.305329 MAX 0.32166 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12196.4 LDB: =============== DONE WITH MIGRATION ================ 12196.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42351000 -438.227 642.867 -122.382 642.867 -522.387 -228.962 -122.382 -228.962 -122.771 GPRESSURE: 42351000 -461.386 492.9 29.4331 384.297 -422.386 -304.023 -171.004 63.9822 -149.837 PRESSAVG: 42351000 -56.0573 29.4543 32.2926 29.4543 -15.3858 -64.2296 32.2926 -64.2296 -13.7193 GPRESSAVG: 42351000 -56.963 30.576 34.0793 28.8756 -15.5547 -63.0649 31.7393 -64.1972 -12.6526 TIMING: 42351000 CPU: 12196.4, 0.00854798/step Wall: 12196.4, 0.00854798/step, 18.1621 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42351000 1820.5161 10294.4436 6864.9441 83.5787 -67886.7244 -562.8735 0.0000 0.0000 22006.0448 -27380.0706 310.9785 -49386.1154 -27202.6263 308.4474 -361.1287 -344.5366 311553.4657 -28.3874 -28.3901 PRESSURE: 42351500 -182.744 -140.233 309.633 -140.233 -191.474 -65.6917 309.633 -65.6917 -568.868 GPRESSURE: 42351500 -115.763 -41.3395 340.975 -145.851 -329.539 15.7941 394.03 187.035 -419.322 PRESSAVG: 42351500 69.8081 34.9268 50.0561 34.9268 -21.9802 1.43609 50.0561 1.43609 0.505618 GPRESSAVG: 42351500 66.9329 35.4809 50.3284 36.0209 -19.6402 1.49444 46.825 1.80012 0.0797806 TIMING: 42351500 CPU: 12200.6, 0.00851175/step Wall: 12200.6, 0.00851175/step, 18.0839 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42351500 1873.6735 10359.2021 6817.6686 81.1386 -67917.8568 -533.9031 0.0000 0.0000 22020.8203 -27299.2568 311.1873 -49320.0772 -27131.6732 310.1931 -314.3618 -288.2079 311043.6831 16.1112 15.7908 PRESSURE: 42352000 -372.067 -36.9726 -0.861239 -36.9726 -166.352 -112.686 -0.861239 -112.686 -191.446 GPRESSURE: 42352000 -289.074 63.7524 -44.6486 153.12 -238.259 -22.826 175.195 68.9267 -269.274 PRESSAVG: 42352000 -5.45946 -0.309131 31.9621 -0.309131 -7.66864 30.8772 31.9621 30.8772 -2.37375 GPRESSAVG: 42352000 -5.26468 1.17564 33.5219 1.79607 -7.14725 30.774 31.8304 31.0611 0.111623 TIMING: 42352000 CPU: 12204.9, 0.00851345/step Wall: 12204.9, 0.00851345/step, 18.0864 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42352000 1897.2002 10360.9435 6871.7294 80.3708 -67726.8064 -704.9535 0.0000 0.0000 22135.9750 -27085.5410 312.8146 -49221.5161 -26918.4268 310.5953 -243.2886 -265.5357 311053.0280 -5.1673 -4.1001 LDB: ============= START OF LOAD BALANCING ============== 12209.7 LDB: ============== END OF LOAD BALANCING =============== 12209.7 LDB: =============== DONE WITH MIGRATION ================ 12209.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12210 LDB: Largest compute 140 load 0.041085 is 13.6% of average load 0.301274 LDB: Average compute 0.010219 is 3.4% of average load 0.301274 LDB: TIME 12210 LOAD: AVG 0.301274 MAX 0.325118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12210 LOAD: AVG 0.301274 MAX 0.325118 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12210 LOAD: AVG 0.301274 MAX 0.317676 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12210 LDB: =============== DONE WITH MIGRATION ================ 12210 Info: useSync: 1 useProxySync: 0 PRESSURE: 42352500 -333.418 34.4823 -83.5315 34.4823 469.874 89.6992 -83.5315 89.6992 -12.156 GPRESSURE: 42352500 -231.264 -17.1403 -73.0419 196 358.532 -72.2017 203.139 100.299 52.8855 PRESSAVG: 42352500 -15.6968 60.0537 24.3558 60.0537 -20.5219 -34.9113 24.3558 -34.9113 9.56328 GPRESSAVG: 42352500 -12.8173 58.3618 22.5908 58.2509 -21.0423 -35.3715 25.1294 -35.2679 7.05745 TIMING: 42352500 CPU: 12209.1, 0.00846736/step Wall: 12209.1, 0.00846735/step, 17.9872 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42352500 1884.0102 10220.6061 6835.3857 77.1699 -67849.4512 -499.7102 0.0000 0.0000 21988.2467 -27343.7428 310.7270 -49331.9895 -27171.2302 311.0855 41.4335 60.0511 310970.9595 -8.8851 -8.9340 PRESSURE: 42353000 5.42151 -162.35 -185.713 -162.35 -108.621 -39.0038 -185.713 -39.0038 827.615 GPRESSURE: 42353000 130.087 95.6545 -181.51 -126.34 -205.276 -40.2115 -175.008 8.81992 851.405 PRESSAVG: 42353000 12.7441 35.7756 30.4782 35.7756 -22.1807 40.2767 30.4782 40.2767 42.5433 GPRESSAVG: 42353000 11.2483 34.0916 30.0344 32.6192 -22.9406 40.7747 28.2013 38.4031 42.2206 TIMING: 42353000 CPU: 12213.3, 0.0084345/step Wall: 12213.3, 0.0084345/step, 17.9163 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42353000 1925.2600 10438.0417 6861.3588 97.9170 -67845.1425 -376.9179 0.0000 0.0000 21943.9271 -26955.5558 310.1007 -48899.4829 -26796.2226 311.2977 241.4720 258.7385 312191.5412 11.0356 10.1761 PRESSURE: 42353500 206.85 -328.757 33.7629 -328.757 -723.596 -132.227 33.7629 -132.227 -519.948 GPRESSURE: 42353500 76.2221 -285.102 160.443 -330.579 -620.603 -175.437 -74.6021 -29.3048 -493.259 PRESSAVG: 42353500 38.9266 31.0447 -12.767 31.0447 -12.1834 33.6904 -12.767 33.6904 22.0259 GPRESSAVG: 42353500 38.5166 29.4388 -13.0713 31.3918 -12.2103 34.1327 -11.9842 35.4985 22.0121 TIMING: 42353500 CPU: 12217.5, 0.00842763/step Wall: 12217.5, 0.00842763/step, 17.9005 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42353500 1885.4588 10401.5659 6800.0772 94.3047 -67640.0453 -730.0290 0.0000 0.0000 21953.4482 -27235.2195 310.2353 -49188.6677 -27063.7601 311.7426 -345.5648 -345.8801 311255.4745 16.2564 16.1061 LDB: ============= START OF LOAD BALANCING ============== 12223.2 LDB: ============== END OF LOAD BALANCING =============== 12223.2 LDB: =============== DONE WITH MIGRATION ================ 12223.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12223.5 LDB: Largest compute 754 load 0.038985 is 13.1% of average load 0.296477 LDB: Average compute 0.010233 is 3.5% of average load 0.296477 LDB: TIME 12223.5 LOAD: AVG 0.296477 MAX 0.324197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12223.5 LOAD: AVG 0.296477 MAX 0.324197 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12223.5 LOAD: AVG 0.296477 MAX 0.312427 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12223.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12223.5 PRESSURE: 42354000 329.509 -33.2443 -195.753 -33.2443 68.3677 -189.585 -195.753 -189.585 -259.592 GPRESSURE: 42354000 381.302 -125.121 17.7959 24.5774 31.9712 -147.06 -138.398 -115.268 -227.039 PRESSAVG: 42354000 -24.6896 -5.99507 -102.827 -5.99507 10.46 10.2595 -102.827 10.2595 12.1321 GPRESSAVG: 42354000 -24.7393 -5.96032 -104.291 -5.91934 9.28895 9.74847 -104.033 8.95461 12.5183 TIMING: 42354000 CPU: 12221.8, 0.00854022/step Wall: 12221.8, 0.00854023/step, 18.1385 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42354000 1840.0237 10435.4184 6834.9958 95.4120 -67601.4337 -696.5473 0.0000 0.0000 21692.2207 -27399.9104 306.5437 -49092.1311 -27234.5266 310.2327 46.0949 62.0780 310640.2687 -0.6992 -0.9773 PRESSURE: 42354500 99.7093 28.2187 -240.898 28.2187 97.4274 312.352 -240.898 312.352 2.02802 GPRESSURE: 42354500 224.908 -184.616 -327.55 170.823 51.6902 214.055 -354.173 373.452 -13.0388 PRESSAVG: 42354500 31.0681 -13.4301 62.4355 -13.4301 -13.3759 -1.29324 62.4355 -1.29324 2.47739 GPRESSAVG: 42354500 29.609 -15.3129 61.6327 -11.8817 -14.2762 0.804232 60.985 -1.21203 3.62201 TIMING: 42354500 CPU: 12226.1, 0.00851003/step Wall: 12226.1, 0.00851003/step, 18.0732 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42354500 1855.7542 10326.0816 6832.2226 79.9353 -68022.7241 -553.7733 0.0000 0.0000 21921.9342 -27560.5695 309.7899 -49482.5037 -27393.5537 308.0677 66.3883 87.8530 311560.9526 6.7232 6.3183 WRITING COORDINATES TO DCD FILE AT STEP 42355000 WRITING COORDINATES TO RESTART FILE AT STEP 42355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42355000 89.1578 13.7646 -140.847 13.7646 322.765 286.397 -140.847 286.397 -54.8368 GPRESSURE: 42355000 281.188 155.984 -139.365 70.4265 252.448 168.655 -195.82 87.2305 -86.8354 PRESSAVG: 42355000 22.9626 -46.0194 -8.53674 -46.0194 24.2361 2.41743 -8.53674 2.41743 -11.397 GPRESSAVG: 42355000 23.6629 -44.833 -8.06922 -46.9439 23.4569 1.68718 -9.12099 0.877458 -10.2212 TIMING: 42355000 CPU: 12230.6, 0.00911949/step Wall: 12230.6, 0.00911949/step, 19.3663 hours remaining, 3833.011719 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: 42355000 1916.8426 10246.9056 6903.5268 84.9956 -67987.5221 -514.9524 0.0000 0.0000 21926.6430 -27423.5609 309.8565 -49350.2039 -27256.1583 310.4354 119.0288 148.9337 310334.1076 11.9339 12.2995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42355000 PRESSURE: 42355500 -160.285 103.18 -46.1233 103.18 -552.542 -55.2327 -46.1233 -55.2327 -201.464 GPRESSURE: 42355500 -240.836 -15.9946 -161.419 131.815 -410.793 -23.6214 -25.1767 5.5342 -232.576 PRESSAVG: 42355500 -37.4696 -31.5851 28.9332 -31.5851 16.5666 8.6253 28.9332 8.6253 16.0229 GPRESSAVG: 42355500 -38.1577 -31.9578 27.4018 -32.2483 16.0019 7.76784 30.2493 8.57568 15.7766 TIMING: 42355500 CPU: 12234.9, 0.00851469/step Wall: 12234.9, 0.00851469/step, 18.0807 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42355500 1891.6137 10377.3256 6877.7975 80.1090 -67782.9097 -716.7526 0.0000 0.0000 22070.9157 -27201.9007 311.8953 -49272.8164 -27037.0353 309.9715 -304.7633 -294.7352 310089.1355 -1.6267 -2.1264 LDB: ============= START OF LOAD BALANCING ============== 12237.1 LDB: ============== END OF LOAD BALANCING =============== 12237.1 LDB: =============== DONE WITH MIGRATION ================ 12237.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12237.5 LDB: Largest compute 140 load 0.039519 is 13.3% of average load 0.298129 LDB: Average compute 0.010243 is 3.4% of average load 0.298129 LDB: TIME 12237.5 LOAD: AVG 0.298129 MAX 0.320441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12237.5 LOAD: AVG 0.298129 MAX 0.320441 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12237.5 LOAD: AVG 0.298129 MAX 0.314309 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12237.5 LDB: =============== DONE WITH MIGRATION ================ 12237.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42356000 357.497 -208.601 147.259 -208.601 430.005 -441.493 147.259 -441.493 63.0994 GPRESSURE: 42356000 257.429 -211.514 83.917 -148.755 408.022 -492.508 185.084 -303.461 177.065 PRESSAVG: 42356000 56.0229 13.1647 11.2288 13.1647 -21.4001 15.8041 11.2288 15.8041 4.85575 GPRESSAVG: 42356000 56.8676 11.9551 12.5571 14.0573 -20.8006 17.0635 9.67049 13.1407 4.98321 TIMING: 42356000 CPU: 12239.1, 0.00846402/step Wall: 12239.1, 0.00846402/step, 17.9719 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42356000 1873.5651 10425.3087 6932.1603 89.2467 -67848.8253 -551.0238 0.0000 0.0000 21899.5298 -27180.0385 309.4733 -49079.5684 -27013.3306 310.8685 283.5339 280.8388 309496.5510 13.1595 13.6834 PRESSURE: 42356500 201.074 35.9025 319.526 35.9025 246.232 3.76364 319.526 3.76364 475.713 GPRESSURE: 42356500 311.409 0.418987 273.115 3.38458 235.281 -30.5263 515.259 170.4 388.095 PRESSAVG: 42356500 -20.6707 -86.8169 -55.1425 -86.8169 41.1182 -0.429102 -55.1425 -0.429102 -8.81234 GPRESSAVG: 42356500 -19.1671 -87.9547 -56.3821 -86.1734 41.0613 -2.96511 -56.8235 1.02293 -10.0778 TIMING: 42356500 CPU: 12243.3, 0.00845251/step Wall: 12243.3, 0.00845251/step, 17.9463 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42356500 1898.7681 10337.8370 6883.2104 84.8773 -67609.2445 -718.1990 0.0000 0.0000 22011.5187 -27111.2320 311.0559 -49122.7508 -26937.9541 310.8010 307.6728 311.5952 310352.3439 3.8784 3.9388 PRESSURE: 42357000 -49.9245 163.411 -144.824 163.411 381.981 -493.676 -144.824 -493.676 15.1962 GPRESSURE: 42357000 -43.02 27.1977 29.8254 89.2859 438.629 -532.59 -186.969 -371.557 62.9134 PRESSAVG: 42357000 -7.2944 -8.18616 -18.0912 -8.18616 11.9411 -1.37741 -18.0912 -1.37741 -4.44986 GPRESSAVG: 42357000 -5.77742 -6.71671 -16.5994 -7.78014 11.7256 -0.208649 -16.7605 -2.75117 -1.89855 TIMING: 42357000 CPU: 12247.6, 0.00851149/step Wall: 12247.6, 0.00851149/step, 18.0704 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42357000 1901.2508 10465.7245 6863.3712 79.0846 -67657.0278 -665.5485 0.0000 0.0000 22163.2433 -26849.9020 313.2000 -49013.1453 -26691.1594 311.3860 115.7509 152.8408 310727.7642 0.0656 1.3499 LDB: ============= START OF LOAD BALANCING ============== 12250.7 LDB: ============== END OF LOAD BALANCING =============== 12250.7 LDB: =============== DONE WITH MIGRATION ================ 12250.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12251 LDB: Largest compute 140 load 0.039737 is 13.3% of average load 0.299399 LDB: Average compute 0.010225 is 3.4% of average load 0.299399 LDB: TIME 12251 LOAD: AVG 0.299399 MAX 0.336948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12251 LOAD: AVG 0.299399 MAX 0.336948 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12251 LOAD: AVG 0.299399 MAX 0.315753 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12251 LDB: =============== DONE WITH MIGRATION ================ 12251 Info: useSync: 1 useProxySync: 0 PRESSURE: 42357500 -746.624 -301.195 -221.917 -301.195 115.03 -466.24 -221.917 -466.24 -64.0561 GPRESSURE: 42357500 -500.518 -447.179 -205.123 -273.964 6.46964 -296.628 -167.172 -441.671 -119.296 PRESSAVG: 42357500 24.0357 -15.669 -19.3074 -15.669 6.47255 -11.6563 -19.3074 -11.6563 14.4573 GPRESSAVG: 42357500 23.6382 -15.4391 -18.1038 -16.6666 6.49726 -12.5216 -18.2982 -9.62644 15.5467 TIMING: 42357500 CPU: 12251.9, 0.00850406/step Wall: 12251.9, 0.00850406/step, 18.0534 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42357500 1842.4149 10388.0939 6858.1782 93.1867 -67678.6417 -575.7543 0.0000 0.0000 21956.4878 -27116.0346 310.2782 -49072.5224 -26947.1407 311.3912 -231.8835 -204.4480 310831.8817 14.9885 15.2274 PRESSURE: 42358000 -572.198 32.7452 260.52 32.7452 -428.717 -390.411 260.52 -390.411 51.19 GPRESSURE: 42358000 -524.824 323.276 387.567 52.5364 -323.361 -461.772 410.785 -317.695 -73.4493 PRESSAVG: 42358000 26.0171 17.3296 -26.6107 17.3296 -41.2967 -61.7063 -26.6107 -61.7063 12.6651 GPRESSAVG: 42358000 26.8873 18.8771 -27.4181 17.9309 -39.7669 -61.0447 -27.0177 -61.6235 12.2883 TIMING: 42358000 CPU: 12256.1, 0.00852508/step Wall: 12256.1, 0.00852508/step, 18.0969 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42358000 1948.1419 10430.0280 6878.3551 79.1580 -67644.9265 -708.0562 0.0000 0.0000 21873.1067 -27144.1930 309.0999 -49017.2997 -26981.3117 310.4800 -316.5751 -307.2116 310505.4127 -0.8715 -0.1971 PRESSURE: 42358500 8.16243 -15.0594 -204.305 -15.0594 -313.962 -40.2755 -204.305 -40.2755 185.947 GPRESSURE: 42358500 127.567 -115.328 27.1643 -100.606 -433.008 -18.7042 -390.762 -143.078 236.931 PRESSAVG: 42358500 0.900698 -26.2584 -39.4274 -26.2584 16.1445 -35.6756 -39.4274 -35.6756 -7.65067 GPRESSAVG: 42358500 1.90666 -25.2331 -41.0475 -28.7871 16.3476 -33.6964 -40.2306 -36.1604 -6.54615 TIMING: 42358500 CPU: 12260.4, 0.00851431/step Wall: 12260.4, 0.00851431/step, 18.0728 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42358500 1918.3182 10417.0339 6843.6783 86.0394 -67816.7803 -664.1486 0.0000 0.0000 22100.4748 -27115.3843 312.3130 -49215.8591 -26934.7425 311.3926 -39.9508 -22.8366 310632.5584 3.1315 3.9027 LDB: ============= START OF LOAD BALANCING ============== 12264.3 LDB: ============== END OF LOAD BALANCING =============== 12264.3 LDB: =============== DONE WITH MIGRATION ================ 12264.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12264.7 LDB: Largest compute 138 load 0.038449 is 12.9% of average load 0.297122 LDB: Average compute 0.010251 is 3.4% of average load 0.297122 LDB: TIME 12264.7 LOAD: AVG 0.297122 MAX 0.319133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12264.7 LOAD: AVG 0.297122 MAX 0.319133 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12264.7 LOAD: AVG 0.297122 MAX 0.313383 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12264.7 LDB: =============== DONE WITH MIGRATION ================ 12264.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42359000 -511.286 163.313 378.799 163.313 147.273 -519.098 378.799 -519.098 -406.11 GPRESSURE: 42359000 -597.614 -93.4415 382.025 -50.2109 272.697 -487.374 277.748 -283.811 -367.667 PRESSAVG: 42359000 -51.0874 43.0307 46.6691 43.0307 23.1979 -42.9392 46.6691 -42.9392 -1.93277 GPRESSAVG: 42359000 -51.6743 43.3406 49.0846 42.4664 23.6062 -41.2326 47.951 -41.9662 -1.36625 TIMING: 42359000 CPU: 12264.6, 0.00849889/step Wall: 12264.6, 0.00849889/step, 18.0389 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42359000 1884.4211 10384.8349 6882.0898 76.3048 -67697.5595 -778.2162 0.0000 0.0000 21958.5456 -27289.5794 310.3073 -49248.1250 -27121.0090 309.7980 -256.7075 -230.8614 310096.2623 -9.9407 -9.8115 PRESSURE: 42359500 304.926 89.5337 207.518 89.5337 273.057 470.055 207.518 470.055 694.757 GPRESSURE: 42359500 456.696 118.441 213.941 156.582 205.56 321.831 -33.8169 440.425 708.323 PRESSAVG: 42359500 -20.7411 41.5029 -10.8825 41.5029 -13.3447 22.5162 -10.8825 22.5162 -30.5451 GPRESSAVG: 42359500 -21.0518 41.04 -10.9209 40.5172 -13.5148 21.5817 -12.3505 22.4769 -28.1143 TIMING: 42359500 CPU: 12268.9, 0.00853849/step Wall: 12268.9, 0.00853849/step, 18.1218 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42359500 1857.9686 10315.7965 6873.2158 88.0010 -67705.9295 -641.6341 0.0000 0.0000 21999.1281 -27213.4536 310.8808 -49212.5816 -27036.9810 310.8989 424.2467 456.8595 310671.8363 -21.5436 -20.8936 WRITING COORDINATES TO DCD FILE AT STEP 42360000 WRITING COORDINATES TO RESTART FILE AT STEP 42360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42360000 208.892 -97.3158 206.293 -97.3158 -38.5283 525.356 206.293 525.356 445.648 GPRESSURE: 42360000 294.191 -55.6438 105.786 -204.041 35.1832 505.136 177.923 434.373 340.558 PRESSAVG: 42360000 78.3823 -12.2182 -40.6618 -12.2182 -58.5854 21.0362 -40.6618 21.0362 -14.8334 GPRESSAVG: 42360000 77.4495 -12.4978 -40.1187 -11.6841 -57.8703 20.393 -39.11 22.6602 -17.0009 TIMING: 42360000 CPU: 12273.2, 0.00856069/step Wall: 12273.2, 0.00856068/step, 18.1677 hours remaining, 3833.011719 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: 42360000 1874.6305 10329.1649 6840.1594 75.8891 -67852.0894 -518.3791 0.0000 0.0000 21976.1999 -27274.4247 310.5568 -49250.6246 -27101.5585 310.0269 205.3370 223.3107 310329.9549 1.6545 0.8594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42360000 LDB: ============= START OF LOAD BALANCING ============== 12278 LDB: ============== END OF LOAD BALANCING =============== 12278 LDB: =============== DONE WITH MIGRATION ================ 12278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12278.3 LDB: Largest compute 1400 load 0.038610 is 12.5% of average load 0.308682 LDB: Average compute 0.010307 is 3.3% of average load 0.308682 LDB: TIME 12278.3 LOAD: AVG 0.308682 MAX 0.341917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12278.3 LOAD: AVG 0.308682 MAX 0.341917 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12278.3 LOAD: AVG 0.308682 MAX 0.325245 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12278.3 LDB: =============== DONE WITH MIGRATION ================ 12278.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42360500 250.13 88.7421 305.278 88.7421 -260.973 89.0111 305.278 89.0111 315.546 GPRESSURE: 42360500 160.262 220.28 316.687 145.939 -161.17 232.846 253.472 136.671 294.285 PRESSAVG: 42360500 31.0632 -32.1728 -57.3015 -32.1728 25.9787 -26.218 -57.3015 -26.218 -0.335795 GPRESSAVG: 42360500 30.0063 -30.5709 -59.382 -32.3496 25.291 -24.5845 -57.0348 -24.7312 -1.3641 TIMING: 42360500 CPU: 12277.5, 0.0085731/step Wall: 12277.5, 0.0085731/step, 18.1928 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42360500 1875.2729 10489.9567 6813.0751 82.7473 -67557.9856 -960.6458 0.0000 0.0000 21864.9143 -27392.6651 308.9841 -49257.5793 -27217.0375 310.1129 101.5677 97.7922 311189.3231 18.9020 17.9777 PRESSURE: 42361000 400.852 231.632 -384.931 231.632 548.695 372.355 -384.931 372.355 192.671 GPRESSURE: 42361000 499.517 170.406 -279.16 497.448 381.054 335.239 -301.49 291.693 360.439 PRESSAVG: 42361000 28.3123 54.5709 2.46807 54.5709 -4.11952 -4.96402 2.46807 -4.96402 -1.16398 GPRESSAVG: 42361000 27.9362 54.1865 3.73019 55.8084 -6.68462 -3.68915 2.2722 -4.74695 0.441925 TIMING: 42361000 CPU: 12281.7, 0.008548/step Wall: 12281.7, 0.008548/step, 18.1384 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42361000 1840.9734 10418.8890 6867.7548 71.4363 -67563.7399 -725.0912 0.0000 0.0000 21934.6239 -27155.1535 309.9692 -49089.7774 -26990.2708 310.6175 380.7397 413.6701 311592.2796 7.6763 7.2312 PRESSURE: 42361500 383.407 378.22 -19.6976 378.22 -18.4326 339.199 -19.6976 339.199 215.939 GPRESSURE: 42361500 287.242 205.485 35.9965 212.446 -22.5589 222.835 66.4437 419.155 332.177 PRESSAVG: 42361500 19.9182 24.1679 12.3706 24.1679 10.6356 -53.2966 12.3706 -53.2966 -1.61392 GPRESSAVG: 42361500 19.2081 26.7638 11.71 21.5302 11.3354 -54.7032 14.002 -54.2648 -1.73271 TIMING: 42361500 CPU: 12286, 0.00854379/step Wall: 12286, 0.00854379/step, 18.1283 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42361500 1863.9388 10351.6863 6846.8898 77.5642 -67733.3411 -536.2137 0.0000 0.0000 21882.0053 -27247.4704 309.2257 -49129.4757 -27084.2019 310.0326 193.6376 198.9533 311613.3896 9.6466 9.6036 LDB: ============= START OF LOAD BALANCING ============== 12291.6 LDB: ============== END OF LOAD BALANCING =============== 12291.6 LDB: =============== DONE WITH MIGRATION ================ 12291.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12292 LDB: Largest compute 1602 load 0.038862 is 13.1% of average load 0.295903 LDB: Average compute 0.010215 is 3.5% of average load 0.295903 LDB: TIME 12292 LOAD: AVG 0.295903 MAX 0.322388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12292 LOAD: AVG 0.295903 MAX 0.322388 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12292 LOAD: AVG 0.295903 MAX 0.311895 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12292 LDB: =============== DONE WITH MIGRATION ================ 12292 Info: useSync: 1 useProxySync: 0 PRESSURE: 42362000 65.5611 -256.109 -488.822 -256.109 -46.3197 61.0401 -488.822 61.0401 -523.493 GPRESSURE: 42362000 90.3261 -183.415 -453.608 -194.295 49.6056 253.796 -415.129 -166.514 -589.998 PRESSAVG: 42362000 -96.1781 -40.5353 33.0439 -40.5353 33.6172 17.6298 33.0439 17.6298 -3.28008 GPRESSAVG: 42362000 -95.2746 -41.4335 33.3439 -40.6539 35.5815 17.3786 30.584 17.3362 -4.78351 TIMING: 42362000 CPU: 12290.3, 0.00851175/step Wall: 12290.3, 0.00851175/step, 18.0591 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42362000 1832.1388 10085.2065 6846.0798 95.1547 -67915.9390 -509.6953 0.0000 0.0000 22033.9906 -27533.0639 311.3734 -49567.0545 -27364.1514 309.9640 -168.0840 -150.0221 310616.1935 -21.9470 -21.4922 PRESSURE: 42362500 709.316 260.651 164.329 260.651 416.765 -204.881 164.329 -204.881 273.093 GPRESSURE: 42362500 637.999 74.9871 82.6244 307.734 391.849 -276.596 87.6696 -167.128 469.768 PRESSAVG: 42362500 -68.9058 -27.736 19.8315 -27.736 66.0314 -15.1076 19.8315 -15.1076 41.0928 GPRESSAVG: 42362500 -68.6962 -29.8158 17.6337 -28.449 64.1269 -14.4595 20.7864 -14.1591 43.6961 TIMING: 42362500 CPU: 12294.5, 0.00851147/step Wall: 12294.5, 0.00851147/step, 18.0573 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42362500 1853.8228 10312.7810 6850.1172 90.7647 -67753.7002 -515.2783 0.0000 0.0000 22125.8585 -27035.6343 312.6717 -49161.4928 -26860.7012 309.5138 466.3913 499.8719 311179.0747 12.7394 13.0423 PRESSURE: 42363000 273.071 -205.519 104.912 -205.519 -21.3848 413.546 104.912 413.546 -238.073 GPRESSURE: 42363000 124.903 -59.0261 212.493 -136.411 4.93698 424.667 -12.5663 296.226 -127.195 PRESSAVG: 42363000 -71.3134 -5.74383 -35.1268 -5.74383 74.4432 -29.2484 -35.1268 -29.2484 23.1057 GPRESSAVG: 42363000 -72.4299 -5.20438 -34.7057 -4.60909 74.0493 -28.1329 -36.2007 -32.6238 25.2659 TIMING: 42363000 CPU: 12298.8, 0.00858262/step Wall: 12298.8, 0.00858261/step, 18.2071 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42363000 1916.3859 10376.7084 6852.0448 78.8587 -67713.1588 -501.4084 0.0000 0.0000 21941.7133 -27048.8560 310.0694 -48990.5693 -26874.2519 310.9065 4.5378 0.8816 310903.8511 8.7452 8.9617 PRESSURE: 42363500 56.7519 149.17 -147.266 149.17 -194.288 -28.4735 -147.266 -28.4735 38.9169 GPRESSURE: 42363500 -39.8914 62.4182 -97.97 103.046 -172.954 25.2062 1.33745 -137.785 208.231 PRESSAVG: 42363500 51.7076 30.9318 59.1615 30.9318 -3.29792 48.8368 59.1615 48.8368 -25.078 GPRESSAVG: 42363500 51.7892 31.4184 59.6763 30.439 -1.35925 47.4406 57.953 51.357 -25.418 TIMING: 42363500 CPU: 12303.1, 0.0086002/step Wall: 12303.1, 0.00860021/step, 18.2432 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42363500 1938.7839 10400.9373 6903.7438 87.0430 -67764.5817 -599.3134 0.0000 0.0000 22005.6798 -27027.7074 310.9734 -49033.3872 -26863.5584 311.0433 -32.8729 -1.5383 310249.4074 7.7772 8.3373 LDB: ============= START OF LOAD BALANCING ============== 12305.3 LDB: ============== END OF LOAD BALANCING =============== 12305.3 LDB: =============== DONE WITH MIGRATION ================ 12305.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12305.7 LDB: Largest compute 140 load 0.039787 is 13.4% of average load 0.296497 LDB: Average compute 0.010239 is 3.5% of average load 0.296497 LDB: TIME 12305.7 LOAD: AVG 0.296497 MAX 0.326348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12305.7 LOAD: AVG 0.296497 MAX 0.326348 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12305.7 LOAD: AVG 0.296497 MAX 0.31264 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12305.7 LDB: =============== DONE WITH MIGRATION ================ 12305.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42364000 72.1685 -10.9683 34.3197 -10.9683 -46.4116 -357.262 34.3197 -357.262 -758.606 GPRESSURE: 42364000 -53.8254 160.091 -154.689 -84.8443 157.051 -303.884 9.06284 -354.694 -795.78 PRESSAVG: 42364000 -5.40321 -1.18041 20.4823 -1.18041 -23.1043 58.189 20.4823 58.189 -15.2629 GPRESSAVG: 42364000 -5.78089 -0.125279 20.5118 -3.91352 -23.7447 56.9061 19.9943 60.9801 -16.9921 TIMING: 42364000 CPU: 12307.4, 0.00859438/step Wall: 12307.4, 0.00859438/step, 18.2296 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42364000 1930.4221 10533.6931 6902.2821 83.7590 -67839.9127 -761.3716 0.0000 0.0000 21803.8075 -27347.3205 308.1206 -49151.1281 -27176.0502 310.3862 -244.2831 -230.8515 311352.5388 -14.5902 -15.5059 PRESSURE: 42364500 272.271 28.2891 198.467 28.2891 -235.045 147.067 198.467 147.067 49.4816 GPRESSURE: 42364500 320.197 -10.1269 46.0055 -166.168 -205.532 110.004 269.076 -16.2631 4.05262 PRESSAVG: 42364500 23.6795 17.9344 53.7569 17.9344 -20.4419 -39.5968 53.7569 -39.5968 28.2192 GPRESSAVG: 42364500 22.8728 17.3904 52.1382 19.3835 -21.261 -38.0389 54.2875 -40.6217 27.6888 TIMING: 42364500 CPU: 12311.7, 0.0086188/step Wall: 12311.7, 0.00861879/step, 18.2802 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42364500 1837.4088 10364.9425 6849.5335 83.0907 -67816.3058 -577.4803 0.0000 0.0000 21822.2980 -27436.5127 308.3819 -49258.8106 -27260.5656 309.5284 28.9024 39.5726 311264.2984 10.4856 9.7669 WRITING COORDINATES TO DCD FILE AT STEP 42365000 WRITING COORDINATES TO RESTART FILE AT STEP 42365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42365000 -340.044 -202.558 -412.984 -202.558 -31.5049 293.367 -412.984 293.367 -329.648 GPRESSURE: 42365000 -211.232 -275.129 -546.491 -96.335 6.93703 215.615 -304.644 206.344 -489.064 PRESSAVG: 42365000 31.4029 -59.7433 -21.5312 -59.7433 -30.2922 -15.7098 -21.5312 -15.7098 -4.73858 GPRESSAVG: 42365000 30.1234 -59.8411 -21.5554 -60.016 -32.7326 -16.6605 -21.7533 -14.1774 -3.6144 TIMING: 42365000 CPU: 12316, 0.0085505/step Wall: 12316, 0.0085505/step, 18.1342 hours remaining, 3833.011719 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: 42365000 1858.2862 10279.1758 6801.7699 90.7600 -67923.4987 -525.7047 0.0000 0.0000 21933.6811 -27485.5304 309.9559 -49419.2115 -27309.2222 309.2850 -233.7320 -231.1195 311664.9741 -1.2093 -2.0745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42365000 LDB: ============= START OF LOAD BALANCING ============== 12319.1 LDB: ============== END OF LOAD BALANCING =============== 12319.1 LDB: =============== DONE WITH MIGRATION ================ 12319.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12319.4 LDB: Largest compute 127 load 0.039036 is 13.2% of average load 0.296176 LDB: Average compute 0.010189 is 3.4% of average load 0.296176 LDB: TIME 12319.4 LOAD: AVG 0.296176 MAX 0.321554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12319.4 LOAD: AVG 0.296176 MAX 0.321554 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12319.4 LOAD: AVG 0.296176 MAX 0.312289 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12319.4 LDB: =============== DONE WITH MIGRATION ================ 12319.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42365500 -115.206 88.1111 -293.527 88.1111 228.082 -335.235 -293.527 -335.235 -133.675 GPRESSURE: 42365500 -90.9359 170.184 -233.212 75.2719 221.819 -436.317 -552.356 -539.898 -116.602 PRESSAVG: 42365500 32.5212 -11.907 -21.7852 -11.907 -4.34125 -18.7635 -21.7852 -18.7635 16.0477 GPRESSAVG: 42365500 31.4491 -15.2413 -21.8131 -11.2405 -3.88251 -17.9595 -21.5374 -23.5337 17.2259 TIMING: 42365500 CPU: 12320.2, 0.00851686/step Wall: 12320.2, 0.00851686/step, 18.0616 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42365500 1903.3200 10373.8823 6773.1797 73.9642 -68032.6084 -537.5341 0.0000 0.0000 21875.2493 -27570.5472 309.1302 -49445.7964 -27415.2451 308.3811 -6.9330 4.7604 310404.7288 14.7426 14.9308 PRESSURE: 42366000 -102.665 43.8971 181.44 43.8971 112.732 -101.217 181.44 -101.217 -257.151 GPRESSURE: 42366000 53.3269 -0.689629 242.625 42.6498 70.7408 -93.729 78.9928 -90.9322 -313.178 PRESSAVG: 42366000 5.73578 -55.7016 19.3353 -55.7016 9.78874 -60.6867 19.3353 -60.6867 23.5132 GPRESSAVG: 42366000 5.66737 -53.7946 22.5517 -57.3456 10.0691 -62.3735 19.5697 -59.0428 24.3905 TIMING: 42366000 CPU: 12324.5, 0.00852695/step Wall: 12324.5, 0.00852694/step, 18.0819 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42366000 1817.6227 10324.6730 6829.6058 93.3057 -67949.5086 -499.3538 0.0000 0.0000 21910.5425 -27473.1127 309.6289 -49383.6552 -27311.9819 307.8659 -82.3613 -63.0369 310677.8640 13.0126 13.3757 PRESSURE: 42366500 646.236 188.056 168.071 188.056 -431.007 -332.655 168.071 -332.655 228.902 GPRESSURE: 42366500 650.344 130.989 305.203 -164.91 -357.045 -292.826 81.9001 -335.163 218.633 PRESSAVG: 42366500 16.877 21.6831 68.2434 21.6831 11.4156 -60.2885 68.2434 -60.2885 28.9143 GPRESSAVG: 42366500 18.1394 20.3522 66.091 21.9071 11.4696 -59.6214 69.4925 -59.982 30.0297 TIMING: 42366500 CPU: 12328.8, 0.00859035/step Wall: 12328.8, 0.00859035/step, 18.2151 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42366500 1842.3960 10281.7159 6848.7835 86.9776 -67774.7675 -697.2508 0.0000 0.0000 22052.1227 -27360.0226 311.6297 -49412.1454 -27197.1583 309.1874 148.0434 170.6441 310201.8069 19.0690 19.8796 LDB: ============= START OF LOAD BALANCING ============== 12332.8 LDB: ============== END OF LOAD BALANCING =============== 12332.8 LDB: =============== DONE WITH MIGRATION ================ 12332.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12333.1 LDB: Largest compute 754 load 0.040805 is 13.6% of average load 0.300045 LDB: Average compute 0.010261 is 3.4% of average load 0.300045 LDB: TIME 12333.1 LOAD: AVG 0.300045 MAX 0.322555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12333.1 LOAD: AVG 0.300045 MAX 0.322555 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12333.1 LOAD: AVG 0.300045 MAX 0.31567 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12333.1 LDB: =============== DONE WITH MIGRATION ================ 12333.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42367000 -331.286 -300.531 -206.469 -300.531 -485.945 412.953 -206.469 412.953 57.7351 GPRESSURE: 42367000 -395.163 -191.651 -212.662 -136.5 -359.024 338.84 31.5512 410.722 67.6913 PRESSAVG: 42367000 26.8971 13.7881 1.46211 13.7881 11.3993 -43.9515 1.46211 -43.9515 0.714981 GPRESSAVG: 42367000 28.8683 15.2406 2.65745 13.735 12.5765 -44.0817 3.3501 -44.0981 1.85544 TIMING: 42367000 CPU: 12333.1, 0.00860419/step Wall: 12333.1, 0.00860419/step, 18.2433 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42367000 1861.2512 10191.5236 6814.2256 74.7313 -67913.5545 -533.0122 0.0000 0.0000 22033.7768 -27471.0581 311.3704 -49504.8349 -27297.1225 309.0338 -253.1655 -228.8321 311190.5911 13.0038 14.4334 PRESSURE: 42367500 590.058 3.15707 213.485 3.15707 134.649 176.326 213.485 176.326 -936.14 GPRESSURE: 42367500 573.759 -95.7214 -30.5924 63.3149 269.702 9.4921 341.584 316.589 -955.156 PRESSAVG: 42367500 2.96432 -68.569 64.0525 -68.569 -23.0578 -13.2576 64.0525 -13.2576 -5.74659 GPRESSAVG: 42367500 2.17643 -67.5773 65.6087 -70.3072 -22.8743 -13.1435 62.347 -12.3491 -4.18055 TIMING: 42367500 CPU: 12337.4, 0.008554/step Wall: 12337.4, 0.008554/step, 18.1357 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42367500 1923.9656 10202.8061 6847.5448 88.0110 -67871.3287 -459.5590 0.0000 0.0000 22031.7796 -27236.7805 311.3422 -49268.5601 -27061.1111 310.0193 -70.4776 -37.2315 310360.7575 -8.6134 -8.2928 PRESSURE: 42368000 -215.911 -98.1864 163.332 -98.1864 -174.635 226.341 163.332 226.341 242.754 GPRESSURE: 42368000 -260.211 92.0799 -86.3219 11.6012 -150.743 221.742 72.039 222.357 342.742 PRESSAVG: 42368000 -8.90621 -25.9971 33.3894 -25.9971 15.0703 -54.3689 33.3894 -54.3689 -31.6305 GPRESSAVG: 42368000 -9.65369 -27.4237 33.824 -24.5648 15.658 -55.7046 32.3913 -56.6074 -30.926 TIMING: 42368000 CPU: 12341.6, 0.00846241/step Wall: 12341.6, 0.00846241/step, 17.9403 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42368000 1889.2470 10434.2044 6810.4494 78.0708 -67443.2268 -760.9689 0.0000 0.0000 21937.1647 -27055.0594 310.0052 -48992.2241 -26878.8344 310.0344 -49.2641 -22.7371 310649.7359 -8.4888 -8.3072 LDB: ============= START OF LOAD BALANCING ============== 12346.4 LDB: ============== END OF LOAD BALANCING =============== 12346.4 LDB: =============== DONE WITH MIGRATION ================ 12346.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12346.8 LDB: Largest compute 127 load 0.038050 is 12.6% of average load 0.302062 LDB: Average compute 0.010241 is 3.4% of average load 0.302062 LDB: TIME 12346.8 LOAD: AVG 0.302062 MAX 0.327547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12346.8 LOAD: AVG 0.302062 MAX 0.327547 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12346.8 LOAD: AVG 0.302062 MAX 0.318336 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12346.8 LDB: =============== DONE WITH MIGRATION ================ 12346.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42368500 -53.5348 200.794 -421.575 200.794 396.689 185.197 -421.575 185.197 854.358 GPRESSURE: 42368500 80.4692 218.359 -391.361 279.568 301.961 205.305 -180.331 301.799 907.01 PRESSAVG: 42368500 9.48595 -21.5525 54.0372 -21.5525 7.32369 9.23545 54.0372 9.23545 -1.91807 GPRESSAVG: 42368500 10.4407 -23.3543 54.449 -19.8905 8.21772 10.7418 55.0946 7.87817 -1.11481 TIMING: 42368500 CPU: 12345.9, 0.00856333/step Wall: 12345.9, 0.00856333/step, 18.1531 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42368500 1836.9635 10252.4415 6769.2701 82.0206 -67475.6646 -637.9907 0.0000 0.0000 21778.3620 -27394.5976 307.7610 -49172.9596 -27216.2448 310.7416 399.1708 429.8134 312101.9075 4.9639 5.8479 PRESSURE: 42369000 23.5845 -297.587 481.329 -297.587 96.7998 181.286 481.329 181.286 266.282 GPRESSURE: 42369000 58.7538 -402.638 458.397 -22.9702 85.0686 117.576 290.271 210.159 315.051 PRESSAVG: 42369000 -11.4239 -49.0281 22.4753 -49.0281 16.0355 -11.0818 22.4753 -11.0818 21.5401 GPRESSAVG: 42369000 -12.6497 -49.2563 23.401 -51.207 14.7066 -12.4578 21.5709 -9.70269 20.6492 TIMING: 42369000 CPU: 12350.2, 0.00858566/step Wall: 12350.2, 0.00858566/step, 18.1992 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42369000 1877.8318 10375.1838 6789.8536 79.6993 -67913.8553 -400.8173 0.0000 0.0000 21896.4849 -27295.6191 309.4303 -49192.1040 -27120.9783 309.6927 128.8887 152.9578 310876.8109 8.7172 7.5687 PRESSURE: 42369500 -405.07 44.4244 184.35 44.4244 -973.406 189.164 184.35 189.164 -212.663 GPRESSURE: 42369500 -331.204 280.98 108.864 60.1377 -1063.44 204.646 -80.3845 196.066 -144.855 PRESSAVG: 42369500 23.5382 -46.6567 10.2013 -46.6567 -21.7653 -25.0725 10.2013 -25.0725 2.20177 GPRESSAVG: 42369500 24.0049 -50.1941 9.84066 -45.6488 -21.4218 -25.6034 8.13468 -23.9695 1.3826 TIMING: 42369500 CPU: 12354.5, 0.0086291/step Wall: 12354.5, 0.0086291/step, 18.2901 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42369500 1911.4690 10289.1389 6819.9618 92.3039 -67575.9377 -752.5990 0.0000 0.0000 21979.8677 -27235.7953 310.6086 -49215.6630 -27062.8922 310.1660 -530.3798 -513.1676 311185.2238 1.3249 1.3219 LDB: ============= START OF LOAD BALANCING ============== 12360.2 LDB: ============== END OF LOAD BALANCING =============== 12360.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12360.2 LDB: ============= START OF LOAD BALANCING ============== 12360.5 LDB: Largest compute 140 load 0.041047 is 13.8% of average load 0.296623 LDB: Average compute 0.010228 is 3.4% of average load 0.296623 LDB: TIME 12360.5 LOAD: AVG 0.296623 MAX 0.320332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12360.5 LOAD: AVG 0.296623 MAX 0.320332 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12360.5 LOAD: AVG 0.296623 MAX 0.312698 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12360.5 LDB: =============== DONE WITH MIGRATION ================ 12360.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42370000 WRITING COORDINATES TO RESTART FILE AT STEP 42370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42370000 -137.287 -365.508 91.328 -365.508 -592.645 466.73 91.328 466.73 -209.45 GPRESSURE: 42370000 -173.91 -272.715 22.2799 -280.444 -618.652 325.087 231.792 265.566 -173.34 PRESSAVG: 42370000 -61.4875 -62.527 5.23206 -62.527 14.1405 -13.7156 5.23206 -13.7156 6.00094 GPRESSAVG: 42370000 -59.5562 -61.3138 1.96999 -64.3014 14.7433 -13.3008 5.34925 -12.3115 3.73732 TIMING: 42370000 CPU: 12358.8, 0.00859035/step Wall: 12358.8, 0.00859035/step, 18.2068 hours remaining, 3833.011719 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: 42370000 1862.6239 10305.0341 6809.7419 92.4040 -67700.1572 -736.4815 0.0000 0.0000 21945.8973 -27420.9376 310.1286 -49366.8349 -27243.6202 309.4879 -313.1273 -321.9674 310790.1466 -13.7820 -13.6919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42370000 PRESSURE: 42370500 213.102 -244.228 -149.277 -244.228 930.651 355.456 -149.277 355.456 407.802 GPRESSURE: 42370500 345.522 -344.452 -130.239 -118.124 852.012 367.99 -194.218 277.059 475.411 PRESSAVG: 42370500 13.0561 -82.7858 -30.3721 -82.7858 52.3684 -24.1825 -30.3721 -24.1825 40.7486 GPRESSAVG: 42370500 11.939 -82.5723 -30.1783 -85.05 53.3245 -22.8164 -31.7453 -25.4657 40.7427 TIMING: 42370500 CPU: 12363.1, 0.00859888/step Wall: 12363.1, 0.00859888/step, 18.2236 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42370500 1841.8666 10431.5368 6879.9280 79.9981 -67891.4935 -625.2890 0.0000 0.0000 21819.0090 -27464.4440 308.3354 -49283.4530 -27300.0050 308.8602 517.1849 557.6482 309641.9346 35.3910 35.3354 PRESSURE: 42371000 586.932 -487.364 176.52 -487.364 312.143 68.3617 176.52 68.3617 149.692 GPRESSURE: 42371000 487.661 -383.974 201.224 -381.686 338.915 7.33076 185.892 -187.345 199.846 PRESSAVG: 42371000 -40.4784 -53.6794 -2.31941 -53.6794 62.6198 -12.5257 -2.31941 -12.5257 -20.7621 GPRESSAVG: 42371000 -40.7386 -51.6519 -4.86862 -55.8224 62.2156 -12.3547 0.90085 -11.3876 -22.3922 TIMING: 42371000 CPU: 12367.3, 0.00844653/step Wall: 12367.3, 0.00844653/step, 17.8996 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42371000 1853.7147 10372.4087 6917.9784 88.5674 -67749.8167 -917.0773 0.0000 0.0000 21957.8917 -27476.3331 310.2981 -49434.2248 -27295.6054 309.2328 349.5892 342.1409 309656.8706 0.4598 -0.3051 PRESSURE: 42371500 -421.646 61.7168 -312.125 61.7168 -194.394 -21.3574 -312.125 -21.3574 -98.6803 GPRESSURE: 42371500 -185.199 161.453 -253.357 32.8845 -203.403 46.3638 -215.148 -4.36249 -327.249 PRESSAVG: 42371500 -6.40328 -68.8618 -9.42699 -68.8618 1.46111 7.93958 -9.42699 7.93958 0.340766 GPRESSAVG: 42371500 -7.14611 -73.0093 -8.68747 -66.7293 1.67634 7.77915 -10.205 11.76 -0.233527 TIMING: 42371500 CPU: 12371.6, 0.00857394/step Wall: 12371.6, 0.00857394/step, 18.1684 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42371500 1889.0791 10365.1279 6843.2534 88.0167 -67848.9555 -570.0456 0.0000 0.0000 21848.9950 -27384.5291 308.7592 -49233.5241 -27210.8715 309.6269 -238.2399 -238.6168 311028.4040 -1.5338 -1.9011 LDB: ============= START OF LOAD BALANCING ============== 12373.8 LDB: ============== END OF LOAD BALANCING =============== 12373.8 LDB: =============== DONE WITH MIGRATION ================ 12373.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12374.2 LDB: Largest compute 2945 load 0.042345 is 14.1% of average load 0.301009 LDB: Average compute 0.010236 is 3.4% of average load 0.301009 LDB: TIME 12374.2 LOAD: AVG 0.301009 MAX 0.329158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12374.2 LOAD: AVG 0.301009 MAX 0.329158 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12374.2 LOAD: AVG 0.301009 MAX 0.317105 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12374.2 LDB: =============== DONE WITH MIGRATION ================ 12374.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42372000 -75.412 69.725 8.1665 69.725 -115.643 68.4669 8.1665 68.4669 -227.869 GPRESSURE: 42372000 25.1114 -5.00612 -29.5417 -30.0951 -138.939 60.4187 -46.5024 -103.553 -191.171 PRESSAVG: 42372000 11.3765 -18.2558 -32.7957 -18.2558 5.32075 1.1608 -32.7957 1.1608 14.1522 GPRESSAVG: 42372000 12.7429 -19.5114 -31.7438 -17.5326 5.36159 1.55714 -32.2891 1.39433 12.3195 TIMING: 42372000 CPU: 12375.9, 0.00851748/step Wall: 12375.9, 0.00851747/step, 18.0476 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42372000 1898.2513 10256.3095 6796.6770 91.2387 -67660.7159 -582.6780 0.0000 0.0000 22075.4209 -27125.4965 311.9589 -49200.9174 -26950.3635 310.3046 -139.6411 -101.6661 310512.4392 10.2831 10.1413 PRESSURE: 42372500 -207.177 118.646 -127.855 118.646 -429.087 87.6446 -127.855 87.6446 -239.212 GPRESSURE: 42372500 -305.785 115.411 -165.01 214.288 -304.167 102.796 -12.1275 16.9153 -249.381 PRESSAVG: 42372500 11.6553 -39.7892 -13.3699 -39.7892 42.0411 11.7711 -13.3699 11.7711 3.38356 GPRESSAVG: 42372500 9.88564 -40.4076 -15.1625 -39.663 40.7088 9.89966 -14.2973 10.7725 3.68553 TIMING: 42372500 CPU: 12380.1, 0.00852185/step Wall: 12380.1, 0.00852185/step, 18.0557 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42372500 1828.0180 10395.1389 6841.6685 75.8347 -67616.2049 -660.8015 0.0000 0.0000 22187.1574 -26949.1889 313.5379 -49136.3463 -26767.8974 311.3480 -291.8254 -286.4439 309809.9200 19.0267 18.0933 PRESSURE: 42373000 -165.161 -269.466 46.9008 -269.466 181.479 54.2011 46.9008 54.2011 295.335 GPRESSURE: 42373000 -76.1943 -265.454 195.365 -384.295 266.696 -53.9715 -52.7248 261.954 236.091 PRESSAVG: 42373000 -7.58697 -9.59123 12.0248 -9.59123 47.0175 -33.4243 12.0248 -33.4243 -14.8668 GPRESSAVG: 42373000 -8.40725 -6.60711 14.4627 -11.7527 49.0433 -33.2241 12.0121 -35.0496 -16.497 TIMING: 42373000 CPU: 12384.4, 0.00848979/step Wall: 12384.4, 0.00848979/step, 17.9866 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42373000 1889.5121 10367.3158 6829.4358 88.0141 -67785.5157 -451.0294 0.0000 0.0000 21926.2259 -27136.0414 309.8506 -49062.2673 -26967.8043 311.4981 103.8842 142.1975 309631.7905 8.1879 8.0464 LDB: ============= START OF LOAD BALANCING ============== 12387.5 LDB: ============== END OF LOAD BALANCING =============== 12387.5 LDB: =============== DONE WITH MIGRATION ================ 12387.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12387.8 LDB: Largest compute 2954 load 0.037954 is 12.5% of average load 0.304191 LDB: Average compute 0.010229 is 3.4% of average load 0.304191 LDB: TIME 12387.8 LOAD: AVG 0.304191 MAX 0.332719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12387.8 LOAD: AVG 0.304191 MAX 0.332719 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12387.8 LOAD: AVG 0.304191 MAX 0.320763 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12387.8 LDB: =============== DONE WITH MIGRATION ================ 12387.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42373500 -177.692 -137.685 -105.784 -137.685 -478.729 102.372 -105.784 102.372 34.1442 GPRESSURE: 42373500 -127.37 -149.722 85.0323 -103.839 -459.021 345.615 -45.0756 77.1786 33.6175 PRESSAVG: 42373500 -14.398 -52.0304 -41.8982 -52.0304 -62.1116 -25.796 -41.8982 -25.796 16.7334 GPRESSAVG: 42373500 -12.8851 -51.8088 -40.2281 -52.0737 -61.2117 -25.6944 -45.9112 -22.6202 16.8086 TIMING: 42373500 CPU: 12388.7, 0.00859961/step Wall: 12388.7, 0.00859961/step, 18.218 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42373500 1888.0167 10331.2494 6787.4277 86.2962 -67931.7619 -528.7967 0.0000 0.0000 21937.5357 -27430.0328 310.0104 -49367.5685 -27256.2639 310.1508 -207.4254 -184.2576 310663.6258 -19.9254 -19.0961 PRESSURE: 42374000 183.307 220.541 -262.53 220.541 567.607 -30.9993 -262.53 -30.9993 -348.886 GPRESSURE: 42374000 153.764 268.625 -271.143 -59.1789 600.175 96.2669 -190.519 -20.0199 -260.164 PRESSAVG: 42374000 -21.6426 28.311 44.3454 28.311 21.5717 -36.3073 44.3454 -36.3073 34.0555 GPRESSAVG: 42374000 -21.1342 25.9361 43.3618 27.7972 22.2502 -36.0833 44.6157 -34.5752 33.0558 TIMING: 42374000 CPU: 12393, 0.00857913/step Wall: 12393, 0.00857913/step, 18.1735 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42374000 1859.8536 10295.4377 6834.5545 90.7852 -67686.4667 -625.7086 0.0000 0.0000 22044.3813 -27187.1630 311.5203 -49231.5444 -27007.9718 310.5196 134.0093 164.5915 309861.5801 11.3282 11.3906 PRESSURE: 42374500 443.129 294.943 263.006 294.943 72.9543 -537.292 263.006 -537.292 -142.584 GPRESSURE: 42374500 508.825 425.276 287.926 204.396 -56.0316 -525.983 422.142 -580.605 -113.931 PRESSAVG: 42374500 -68.6527 1.49836 -75.2356 1.49836 63.4532 -49.8858 -75.2356 -49.8858 0.579039 GPRESSAVG: 42374500 -70.3676 2.23096 -76.4753 2.56339 64.7787 -48.4755 -73.0918 -51.1054 1.48202 TIMING: 42374500 CPU: 12397.3, 0.00868982/step Wall: 12397.3, 0.00868982/step, 18.4067 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42374500 1821.7432 10297.1987 6855.4234 91.0136 -67886.5084 -442.3655 0.0000 0.0000 21971.7910 -27291.7040 310.4945 -49263.4950 -27112.3155 309.7871 124.4994 112.9539 310305.1182 -1.5402 -1.3690 LDB: ============= START OF LOAD BALANCING ============== 12401.3 LDB: ============== END OF LOAD BALANCING =============== 12401.3 LDB: =============== DONE WITH MIGRATION ================ 12401.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12401.6 LDB: Largest compute 3059 load 0.037755 is 12.5% of average load 0.301442 LDB: Average compute 0.010248 is 3.4% of average load 0.301442 LDB: TIME 12401.6 LOAD: AVG 0.301442 MAX 0.325944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12401.6 LOAD: AVG 0.301442 MAX 0.325944 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12401.6 LOAD: AVG 0.301442 MAX 0.317742 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12401.6 LDB: =============== DONE WITH MIGRATION ================ 12401.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42375000 WRITING COORDINATES TO RESTART FILE AT STEP 42375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42375000 276.423 210.705 243.619 210.705 -632.056 -254.771 243.619 -254.771 166.612 GPRESSURE: 42375000 232.456 236.098 290.386 8.30598 -706.038 -274.444 319.076 39.6197 324.658 PRESSAVG: 42375000 -27.9755 -8.78268 -6.54836 -8.78268 29.9176 -19.0866 -6.54836 -19.0866 16.1377 GPRESSAVG: 42375000 -26.066 -7.10051 -5.98294 -10.25 28.8273 -18.3065 -4.83584 -18.4361 15.6599 TIMING: 42375000 CPU: 12401.6, 0.00866152/step Wall: 12401.6, 0.00866151/step, 18.3456 hours remaining, 3833.011719 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: 42375000 1862.1997 10295.1938 6865.6355 72.4626 -67930.4728 -602.8329 0.0000 0.0000 21870.8530 -27566.9610 309.0681 -49437.8140 -27394.8002 309.8404 -63.0070 -49.6412 308965.2158 6.0266 6.1404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42375000 PRESSURE: 42375500 -350.045 36.873 -186.891 36.873 218.414 -130.926 -186.891 -130.926 189.648 GPRESSURE: 42375500 -336.675 -4.86322 -148.87 99.2376 343.039 -200.226 -190.441 -201.904 125.899 PRESSAVG: 42375500 6.1258 0.0148363 34.312 0.0148364 -34.6044 8.01129 34.312 8.01129 -1.91234 GPRESSAVG: 42375500 7.12737 -1.87426 34.5739 -0.62997 -35.3985 8.21069 31.3092 7.27414 -3.05803 TIMING: 42375500 CPU: 12405.9, 0.00855894/step Wall: 12405.9, 0.00855894/step, 18.1271 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42375500 1853.2479 10255.1876 6850.8965 61.7608 -67584.2381 -722.3852 0.0000 0.0000 22132.9217 -27152.6088 312.7715 -49285.5305 -26974.4555 310.4124 19.3389 44.0874 310718.2004 -10.1303 -10.4430 PRESSURE: 42376000 -421.947 -81.2328 364.127 -81.2328 -529.987 171.83 364.127 171.83 74.3264 GPRESSURE: 42376000 -392.978 -141.042 446.289 -31.0356 -403.655 157.36 27.111 31.5053 -38.6683 PRESSAVG: 42376000 -66.1864 22.8832 -13.9098 22.8832 70.0077 -36.3684 -13.9098 -36.3684 -25.5949 GPRESSAVG: 42376000 -66.114 21.9825 -12.6431 25.1614 71.2078 -36.1618 -9.98596 -37.7944 -26.172 TIMING: 42376000 CPU: 12410.2, 0.00854512/step Wall: 12410.2, 0.00854512/step, 18.0967 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42376000 1884.8665 10279.0018 6851.7118 96.6707 -67633.8695 -729.8514 0.0000 0.0000 21936.6891 -27314.7810 309.9984 -49251.4701 -27138.6348 310.1964 -292.5357 -278.4337 311659.0148 -7.2579 -7.0261 LDB: ============= START OF LOAD BALANCING ============== 12415 LDB: ============== END OF LOAD BALANCING =============== 12415 LDB: =============== DONE WITH MIGRATION ================ 12415 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12415.3 LDB: Largest compute 128 load 0.040075 is 13.5% of average load 0.295894 LDB: Average compute 0.010213 is 3.5% of average load 0.295894 LDB: TIME 12415.3 LOAD: AVG 0.295894 MAX 0.325164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12415.4 LOAD: AVG 0.295894 MAX 0.325164 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12415.4 LOAD: AVG 0.295894 MAX 0.311852 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12415.4 LDB: =============== DONE WITH MIGRATION ================ 12415.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42376500 303.131 270.341 -253.599 270.341 -51.3833 332.315 -253.599 332.315 -243.693 GPRESSURE: 42376500 311.522 145.553 -272.888 256.994 -28.5879 267.14 -309.901 323.66 -250.716 PRESSAVG: 42376500 -108.925 30.7634 61.0819 30.7634 99.7198 -16.4059 61.0819 -16.4059 -3.59052 GPRESSAVG: 42376500 -107.883 31.3036 60.5824 29.7516 97.0009 -16.5314 61.576 -16.8549 -1.07999 TIMING: 42376500 CPU: 12414.5, 0.00859348/step Wall: 12414.5, 0.00859348/step, 18.1979 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42376500 1921.4920 10342.2279 6916.0685 78.1138 -68010.1401 -403.1775 0.0000 0.0000 21882.9582 -27272.4572 309.2391 -49155.4154 -27109.3410 309.6732 2.6849 10.7394 310925.9165 -4.2652 -3.9872 PRESSURE: 42377000 -603.341 86.8371 -132.683 86.8371 -305.896 234.424 -132.683 234.424 218.451 GPRESSURE: 42377000 -518.517 25.2491 -170.027 236.252 -332.708 256.642 -98.7696 289.014 141.995 PRESSAVG: 42377000 14.1258 -22.8964 -9.36506 -22.8964 -18.7435 1.91715 -9.36506 1.91715 -29.3844 GPRESSAVG: 42377000 13.0122 -22.2558 -9.27334 -21.7984 -17.7633 3.06563 -9.54494 1.75382 -29.8787 TIMING: 42377000 CPU: 12418.8, 0.00854759/step Wall: 12418.8, 0.00854759/step, 18.0995 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42377000 1898.3159 10439.3306 6877.2410 91.0947 -67547.6179 -711.9968 0.0000 0.0000 22031.3864 -26922.2459 311.3366 -48953.6324 -26745.3892 311.1710 -230.2617 -236.4099 310479.8187 -11.3340 -11.5433 PRESSURE: 42377500 -107.306 173.501 49.0483 173.501 -303.91 -284.839 49.0483 -284.839 160.862 GPRESSURE: 42377500 -41.0387 139.429 -118.428 205.711 -233.175 -293.287 -71.4222 -217.318 -1.02269 PRESSAVG: 42377500 33.7091 -20.9075 -32.7245 -20.9075 -37.7617 -43.8357 -32.7245 -43.8357 -12.3134 GPRESSAVG: 42377500 35.2737 -21.9899 -34.3458 -21.4375 -37.3573 -45.4834 -33.9558 -43.6738 -10.1222 TIMING: 42377500 CPU: 12423.1, 0.00873145/step Wall: 12423.1, 0.00873145/step, 18.4876 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42377500 1909.5281 10451.4949 6863.5921 89.0815 -67874.2913 -622.9471 0.0000 0.0000 22081.1342 -27102.4076 312.0397 -49183.5418 -26936.5877 312.8116 -83.4514 -91.7454 310544.9362 -5.4553 -4.0686 LDB: ============= START OF LOAD BALANCING ============== 12428.8 LDB: ============== END OF LOAD BALANCING =============== 12428.8 LDB: =============== DONE WITH MIGRATION ================ 12428.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12429.1 LDB: Largest compute 90 load 0.040361 is 13.6% of average load 0.295742 LDB: Average compute 0.010202 is 3.4% of average load 0.295742 LDB: TIME 12429.1 LOAD: AVG 0.295742 MAX 0.323102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12429.1 LOAD: AVG 0.295742 MAX 0.323102 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12429.2 LOAD: AVG 0.295742 MAX 0.311627 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12429.2 LDB: =============== DONE WITH MIGRATION ================ 12429.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42378000 -166.173 -86.3757 98.6827 -86.3757 -25.6525 -93.5077 98.6827 -93.5077 414.967 GPRESSURE: 42378000 181.061 -334.008 174.163 -134.622 -142.345 41.0642 120.968 -265.214 288.48 PRESSAVG: 42378000 -16.322 -53.2356 -63.1239 -53.2356 -26.2623 -1.76222 -63.1239 -1.76222 19.4149 GPRESSAVG: 42378000 -16.6716 -52.2831 -61.7066 -53.7177 -27.0016 -2.14501 -63.3376 -2.84395 19.3162 TIMING: 42378000 CPU: 12427.4, 0.00860433/step Wall: 12427.4, 0.00860434/step, 18.2173 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42378000 1827.7004 10418.5379 6813.0134 82.5097 -67846.1979 -542.0122 0.0000 0.0000 22318.2447 -26928.2040 315.3904 -49246.4487 -26761.0128 312.2159 74.3806 109.0653 310925.7033 -7.7231 -8.1190 PRESSURE: 42378500 131.52 -162.445 201.297 -162.445 -100.155 137.26 201.297 137.26 -669.35 GPRESSURE: 42378500 54.3056 -130.486 263.311 -236.333 78.9468 367.751 104.035 55.2134 -656.994 PRESSAVG: 42378500 -35.9228 -29.6767 -31.4491 -29.6767 50.6482 -21.2448 -31.4491 -21.2448 7.88215 GPRESSAVG: 42378500 -34.9308 -28.3966 -32.3659 -30.6138 49.4664 -21.2464 -31.9622 -18.584 6.94941 TIMING: 42378500 CPU: 12431.7, 0.00851216/step Wall: 12431.7, 0.00851216/step, 18.0209 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42378500 1877.7807 10352.4565 6864.0713 74.4021 -67640.9241 -658.2015 0.0000 0.0000 22186.8576 -26943.5574 313.5337 -49130.4150 -26777.1603 312.8365 -212.6618 -174.5805 311727.2344 7.5358 7.1616 PRESSURE: 42379000 -814.855 -66.4969 -5.40975 -66.4969 29.9251 122.067 -5.40975 122.067 -508.67 GPRESSURE: 42379000 -741.705 -47.6331 208.573 -67.9305 87.2357 -53.6544 12.1926 -9.99484 -559.657 PRESSAVG: 42379000 -35.0356 -1.6898 -19.9322 -1.6898 34.1525 -55.0957 -19.9322 -55.0957 -22.7874 GPRESSAVG: 42379000 -35.1007 -3.61518 -19.1115 -4.25756 35.744 -56.2907 -17.7529 -54.2358 -23.6096 TIMING: 42379000 CPU: 12436, 0.0085468/step Wall: 12436, 0.0085468/step, 18.0931 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42379000 1892.7336 10283.2319 6780.2759 89.0980 -67736.0684 -682.6338 0.0000 0.0000 22125.4645 -27247.8983 312.6661 -49373.3629 -27074.2176 312.1567 -431.2000 -404.7088 312162.5555 -7.8902 -7.6554 PRESSURE: 42379500 -134.167 18.6436 -510.698 18.6436 164.029 77.1434 -510.698 77.1434 63.5882 GPRESSURE: 42379500 15.3561 121.841 -286.189 -160.931 87.3407 143.499 -279.306 134.848 126.356 PRESSAVG: 42379500 -122.244 -47.1322 51.7311 -47.1322 62.8329 -7.78055 51.7311 -7.78055 14.1357 GPRESSAVG: 42379500 -122.865 -45.0143 50.3189 -45.7608 64.5707 -6.07909 53.8718 -7.38273 11.4198 TIMING: 42379500 CPU: 12440.2, 0.0085112/step Wall: 12440.2, 0.0085112/step, 18.0166 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42379500 1905.9673 10333.6473 6872.5171 79.3072 -68050.8708 -384.5360 0.0000 0.0000 22035.3992 -27208.5687 311.3934 -49243.9679 -27038.6029 310.5768 31.1499 76.3508 310121.0277 -15.0918 -15.6250 LDB: ============= START OF LOAD BALANCING ============== 12442.5 LDB: ============== END OF LOAD BALANCING =============== 12442.5 LDB: =============== DONE WITH MIGRATION ================ 12442.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12442.8 LDB: Largest compute 144 load 0.042009 is 14.2% of average load 0.295998 LDB: Average compute 0.010209 is 3.4% of average load 0.295998 LDB: TIME 12442.8 LOAD: AVG 0.295998 MAX 0.319289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12442.8 LOAD: AVG 0.295998 MAX 0.319289 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12442.8 LOAD: AVG 0.295998 MAX 0.312128 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12442.8 LDB: =============== DONE WITH MIGRATION ================ 12442.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42380000 WRITING COORDINATES TO RESTART FILE AT STEP 42380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42380000 292.894 -171.212 94.3344 -171.212 118.804 36.8491 94.3344 36.8491 -199.603 GPRESSURE: 42380000 171.911 -260.667 -14.614 -223.954 251.26 73.174 116.517 125.465 -239.064 PRESSAVG: 42380000 1.98329 -16.7914 0.520215 -16.7914 77.7414 10.8878 0.520216 10.8878 22.9605 GPRESSAVG: 42380000 2.01281 -17.2169 1.92728 -15.9003 75.7688 7.87269 -1.52895 10.3933 23.258 TIMING: 42380000 CPU: 12444.5, 0.00853219/step Wall: 12444.5, 0.00853219/step, 18.0598 hours remaining, 3833.011719 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: 42380000 1897.7741 10339.5728 6816.1768 85.9612 -67834.4310 -514.6775 0.0000 0.0000 21816.7621 -27392.8614 308.3037 -49209.6235 -27226.2874 310.0063 70.6984 61.3688 309830.1251 34.2284 33.6799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42380000 PRESSURE: 42380500 -111.755 191.81 -10.7922 191.81 -99.8163 13.0458 -10.7922 13.0458 159.232 GPRESSURE: 42380500 -224.988 199.313 -49.867 166.571 130.089 0.846625 -101.448 -181.887 46.0275 PRESSAVG: 42380500 -77.0234 -0.253146 18.9286 -0.253146 87.5862 -53.2278 18.9286 -53.2278 10.9673 GPRESSAVG: 42380500 -76.7472 0.337819 16.887 -2.16547 89.0198 -51.5919 19.6027 -55.0826 12.8711 TIMING: 42380500 CPU: 12448.8, 0.00854284/step Wall: 12448.8, 0.00854284/step, 18.0812 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42380500 1844.3135 10190.7962 6792.5877 80.1988 -67777.3676 -699.7392 0.0000 0.0000 21936.4404 -27632.7702 309.9949 -49569.2107 -27460.3746 309.3307 -17.4466 -16.2905 311201.0038 7.1767 8.3813 PRESSURE: 42381000 153.07 -261.156 -307.092 -261.156 236.803 237.257 -307.092 237.257 -12.3583 GPRESSURE: 42381000 220.12 -337.172 -339.62 -201.753 332.587 -45.9597 -282.242 312.48 -61.7976 PRESSAVG: 42381000 -45.6126 -17.7469 -10.7316 -17.7469 24.3889 -42.2132 -10.7316 -42.2132 -4.19729 GPRESSAVG: 42381000 -46.0444 -18.3162 -9.9776 -17.0818 25.419 -42.4755 -11.7149 -45.2612 -3.68815 TIMING: 42381000 CPU: 12453, 0.00850487/step Wall: 12453, 0.00850487/step, 17.9996 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42381000 1814.8658 10245.0614 6784.4175 88.2896 -67738.5511 -523.5249 0.0000 0.0000 21881.9137 -27447.5280 309.2244 -49329.4417 -27276.5497 308.2087 125.8383 163.6364 311840.5366 -8.4737 -8.1045 LDB: ============= START OF LOAD BALANCING ============== 12456.1 LDB: ============== END OF LOAD BALANCING =============== 12456.1 LDB: =============== DONE WITH MIGRATION ================ 12456.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12456.4 LDB: Largest compute 140 load 0.042491 is 14.4% of average load 0.295337 LDB: Average compute 0.010188 is 3.4% of average load 0.295337 LDB: TIME 12456.4 LOAD: AVG 0.295337 MAX 0.316002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12456.5 LOAD: AVG 0.295337 MAX 0.316002 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12456.5 LOAD: AVG 0.295337 MAX 0.311477 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12456.5 LDB: =============== DONE WITH MIGRATION ================ 12456.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42381500 34.398 -0.444068 263.423 -0.444068 182.13 333.621 263.423 333.621 -727.133 GPRESSURE: 42381500 -70.7586 -84.4379 234.166 -62.8189 348.579 212.858 348.622 202.129 -754.909 PRESSAVG: 42381500 -80.4808 -15.6452 32.6747 -15.6452 4.55663 -42.3841 32.6747 -42.3841 -2.69744 GPRESSAVG: 42381500 -79.9205 -14.6449 33.2326 -15.7801 4.99606 -43.2129 31.5303 -39.5792 -2.7854 TIMING: 42381500 CPU: 12457.3, 0.00854528/step Wall: 12457.3, 0.00854528/step, 18.0839 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42381500 1908.9383 10202.9897 6814.3536 71.4535 -67975.7472 -458.1353 0.0000 0.0000 22121.7412 -27314.4062 312.6135 -49436.1473 -27136.8435 309.5979 -170.2015 -159.0296 311635.2592 -26.2072 -25.9033 PRESSURE: 42382000 -296.944 234.301 -0.279074 234.301 102.984 -10.9946 -0.279074 -10.9946 -40.3784 GPRESSURE: 42382000 -271.232 138.632 151.805 247.889 99.8479 54.2624 -148.32 -160.504 -13.6728 PRESSAVG: 42382000 -73.5677 -23.3159 15.7986 -23.3159 43.7341 -55.1871 15.7986 -55.1871 -16.6173 GPRESSAVG: 42382000 -72.8098 -24.5639 15.5093 -24.3427 42.5755 -55.541 17.5232 -55.7146 -17.123 TIMING: 42382000 CPU: 12461.5, 0.00850914/step Wall: 12461.5, 0.00850914/step, 18.0063 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42382000 1841.7152 10251.5005 6884.9248 72.7761 -67951.1489 -453.3188 0.0000 0.0000 21964.5331 -27389.0180 310.3919 -49353.5511 -27210.2256 309.8180 -78.1127 -61.6856 310756.1020 -15.4836 -15.7858 PRESSURE: 42382500 -46.8122 -92.8354 -21.5527 -92.8354 -341.007 -139.613 -21.5527 -139.613 -180.131 GPRESSURE: 42382500 -47.9587 -74.812 170.356 -62.9569 -207.087 -117.888 -13.6917 -107.914 -246.478 PRESSAVG: 42382500 22.4087 37.5088 -27.3394 37.5088 -15.2983 -16.5806 -27.3394 -16.5806 -26.7289 GPRESSAVG: 42382500 20.4097 36.6805 -27.2319 37.535 -13.1683 -15.1129 -26.6213 -15.9235 -27.661 TIMING: 42382500 CPU: 12465.8, 0.00851512/step Wall: 12465.8, 0.00851512/step, 18.0178 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42382500 1873.0968 10360.8660 6814.0124 77.3180 -68166.9834 -386.2728 0.0000 0.0000 21649.2166 -27778.7465 305.9360 -49427.9631 -27609.1184 308.9015 -189.3170 -167.1746 311622.7283 -6.5395 -6.8065 LDB: ============= START OF LOAD BALANCING ============== 12469.7 LDB: ============== END OF LOAD BALANCING =============== 12469.7 LDB: =============== DONE WITH MIGRATION ================ 12469.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12470 LDB: Largest compute 140 load 0.039930 is 13.5% of average load 0.296721 LDB: Average compute 0.010210 is 3.4% of average load 0.296721 LDB: TIME 12470 LOAD: AVG 0.296721 MAX 0.319003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12470 LOAD: AVG 0.296721 MAX 0.319003 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12470 LOAD: AVG 0.296721 MAX 0.312548 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12470 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12470 PRESSURE: 42383000 -553.454 7.25498 109.162 7.25498 307.803 -350.045 109.162 -350.045 -209.267 GPRESSURE: 42383000 -571.647 43.2823 265.142 -7.09489 339.54 -305.744 -184.598 -140.556 -166.438 PRESSAVG: 42383000 51.3981 18.8505 43.4697 18.8505 25.7363 -36.1831 43.4697 -36.1831 18.4164 GPRESSAVG: 42383000 52.2614 17.4144 43.5044 20.0198 25.8574 -35.6244 43.1162 -32.647 17.1514 TIMING: 42383000 CPU: 12470, 0.00843138/step Wall: 12470, 0.00843138/step, 17.8394 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42383000 1895.6117 10225.1389 6802.4614 99.1538 -67724.1233 -600.2363 0.0000 0.0000 21731.7638 -27570.2300 307.1025 -49301.9938 -27391.9390 308.7211 -151.6391 -132.8485 311852.2260 31.8503 31.7567 PRESSURE: 42383500 -59.7927 -163.048 9.56457 -163.048 497.848 -335.661 9.56457 -335.661 14.9239 GPRESSURE: 42383500 -73.4996 -55.4517 -124.935 115.393 713.685 -536.778 183.531 -278.183 -92.3173 PRESSAVG: 42383500 24.3682 -10.0746 12.9377 -10.0746 13.3863 27.8516 12.9377 27.8516 -12.9826 GPRESSAVG: 42383500 23.5522 -8.59685 12.2015 -8.86941 14.4939 26.0379 13.7044 29.8368 -12.2794 TIMING: 42383500 CPU: 12474.3, 0.008498/step Wall: 12474.3, 0.008498/step, 17.9792 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42383500 1865.3465 10208.2136 6797.7689 77.1535 -67780.7451 -535.6656 0.0000 0.0000 21846.9654 -27520.9629 308.7305 -49367.9283 -27354.2062 307.4154 150.9933 182.6227 310091.0026 8.2573 8.5889 PRESSURE: 42384000 172.55 118.005 206.492 118.005 -47.6264 -88.6396 206.492 -88.6396 171.138 GPRESSURE: 42384000 312.582 164.506 346.429 313.205 -6.74649 -63.1526 279.934 -248.363 83.7761 PRESSAVG: 42384000 12.3079 18.359 5.16434 18.359 12.9101 -4.30512 5.16434 -4.30512 -8.22416 GPRESSAVG: 42384000 13.2121 17.241 6.46 17.7357 11.7493 -4.19018 5.84706 -8.25937 -7.43147 TIMING: 42384000 CPU: 12478.5, 0.00846189/step Wall: 12478.5, 0.00846189/step, 17.9016 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42384000 1848.4972 10242.2409 6873.1236 78.6319 -67660.4406 -648.0894 0.0000 0.0000 21882.8490 -27383.1874 309.2376 -49266.0364 -27210.9207 309.5849 98.6875 129.8706 310173.0287 5.6646 5.8433 LDB: ============= START OF LOAD BALANCING ============== 12483.3 LDB: ============== END OF LOAD BALANCING =============== 12483.3 LDB: =============== DONE WITH MIGRATION ================ 12483.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12483.6 LDB: Largest compute 3187 load 0.038542 is 13.0% of average load 0.296604 LDB: Average compute 0.010208 is 3.4% of average load 0.296604 LDB: TIME 12483.6 LOAD: AVG 0.296604 MAX 0.318699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12483.6 LOAD: AVG 0.296604 MAX 0.318699 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12483.6 LOAD: AVG 0.296604 MAX 0.312718 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12483.6 LDB: =============== DONE WITH MIGRATION ================ 12483.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42384500 184.708 209.533 -60.1931 209.533 -56.5969 48.2421 -60.1931 48.2421 249.089 GPRESSURE: 42384500 15.7135 139.335 79.734 220.861 275.221 190.878 -32.09 135.644 155.755 PRESSAVG: 42384500 25.7862 -15.7945 4.13128 -15.7945 -37.298 -27.2921 4.13128 -27.2921 -19.9122 GPRESSAVG: 42384500 25.5393 -15.287 3.0321 -14.756 -37.0949 -27.2349 6.42386 -27.9394 -21.8465 TIMING: 42384500 CPU: 12482.7, 0.00848348/step Wall: 12482.7, 0.00848348/step, 17.9461 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42384500 1921.2883 10222.5279 6873.9372 87.3889 -67881.2903 -563.5825 0.0000 0.0000 21780.2782 -27559.4524 307.7881 -49339.7306 -27398.5239 308.8394 125.7334 148.8965 310531.1491 -10.4747 -11.1340 WRITING COORDINATES TO DCD FILE AT STEP 42385000 WRITING COORDINATES TO RESTART FILE AT STEP 42385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42385000 -488.263 -27.2761 268.102 -27.2761 -126.437 -46.0295 268.102 -46.0295 -18.9944 GPRESSURE: 42385000 -421.806 -122.172 321.032 33.516 -100.102 17.9561 218.05 7.74523 -94.9181 PRESSAVG: 42385000 99.8507 -14.3272 -12.3596 -14.3272 17.3146 55.2819 -12.3596 55.2819 -2.52026 GPRESSAVG: 42385000 101.343 -15.5621 -10.8736 -13.5734 17.5588 55.4291 -14.3857 56.3904 -1.44519 TIMING: 42385000 CPU: 12487, 0.00856415/step Wall: 12487, 0.00856415/step, 18.1155 hours remaining, 3833.011719 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: 42385000 1922.6381 10470.5983 6848.8571 81.6630 -67581.0522 -778.8680 0.0000 0.0000 21866.1166 -27170.0471 309.0011 -49036.1637 -27005.9578 309.7563 -211.2315 -205.6088 311598.8757 38.2150 39.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42385000 PRESSURE: 42385500 28.9172 338.62 -14.491 338.62 38.76 -116.993 -14.491 -116.993 138.511 GPRESSURE: 42385500 27.3823 441.185 168.289 365.246 163.411 29.4237 -101.146 -245.379 66.6058 PRESSAVG: 42385500 78.8194 -0.17722 -16.8463 -0.17722 -29.5509 72.1708 -16.8463 72.1708 8.9919 GPRESSAVG: 42385500 78.442 0.759946 -17.5329 0.00955851 -27.9213 74.0577 -16.1025 70.9627 8.60902 TIMING: 42385500 CPU: 12491.2, 0.00844965/step Wall: 12491.2, 0.00844965/step, 17.8722 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42385500 1811.4392 10306.3484 6838.8864 85.6802 -67415.7034 -774.9292 0.0000 0.0000 21861.6752 -27286.6032 308.9384 -49148.2784 -27121.2880 310.2857 68.7293 85.7996 312278.2677 19.4201 19.7099 LDB: ============= START OF LOAD BALANCING ============== 12496.8 LDB: ============== END OF LOAD BALANCING =============== 12496.8 LDB: =============== DONE WITH MIGRATION ================ 12496.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12497.2 LDB: Largest compute 127 load 0.039835 is 13.3% of average load 0.299731 LDB: Average compute 0.010245 is 3.4% of average load 0.299731 LDB: TIME 12497.2 LOAD: AVG 0.299731 MAX 0.326366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12497.2 LOAD: AVG 0.299731 MAX 0.326366 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12497.2 LOAD: AVG 0.299731 MAX 0.315966 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12497.2 LDB: =============== DONE WITH MIGRATION ================ 12497.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42386000 -376.034 53.2361 377.021 53.2361 -643.339 -51.446 377.021 -51.446 -378.455 GPRESSURE: 42386000 -358.659 165.158 428.184 -72.0185 -592.825 163.416 180.719 0.00442279 -436.554 PRESSAVG: 42386000 28.7947 -46.6802 -10.5178 -46.6802 -2.65165 -3.31923 -10.5178 -3.31923 -21.6662 GPRESSAVG: 42386000 29.8814 -45.0177 -9.55236 -47.0242 -3.1443 -3.64727 -12.8332 -2.63754 -21.7224 TIMING: 42386000 CPU: 12495.5, 0.00844207/step Wall: 12495.5, 0.00844207/step, 17.855 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42386000 1909.2936 10433.6855 6844.4434 75.7933 -67544.8350 -801.8820 0.0000 0.0000 22019.6025 -27063.8987 311.1701 -49083.5012 -26894.7713 310.4568 -465.9428 -462.6795 310865.1681 1.4923 1.6716 PRESSURE: 42386500 151.793 -14.1088 -31.7239 -14.1088 -270.101 -306.62 -31.7239 -306.62 -236.289 GPRESSURE: 42386500 82.3368 -77.4504 -130.151 148.549 -170.089 -292.808 181.944 -166.34 -251.401 PRESSAVG: 42386500 57.985 121.972 50.3709 121.972 -12.4132 31.4839 50.3709 31.4839 18.3862 GPRESSAVG: 42386500 56.425 119.696 51.2889 122.61 -12.271 32.8696 50.5484 29.9903 17 TIMING: 42386500 CPU: 12499.7, 0.00852892/step Wall: 12499.7, 0.00852892/step, 18.0375 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42386500 1887.4283 10432.6948 6801.5291 71.8332 -67358.4247 -880.2843 0.0000 0.0000 21827.2512 -27217.9724 308.4519 -49045.2236 -27051.0232 311.5242 -118.1992 -113.0512 311551.7913 21.3193 20.3847 PRESSURE: 42387000 -443.872 90.2786 113.178 90.2786 -361.803 -109.69 113.178 -109.69 -484.435 GPRESSURE: 42387000 -304.036 104.009 160.881 -25.7342 -493.824 -20.229 -51.5388 -209.569 -471.433 PRESSAVG: 42387000 -80.3185 49.3617 -5.06134 49.3617 79.8547 -27.5312 -5.06134 -27.5312 2.53929 GPRESSAVG: 42387000 -79.9714 50.1715 -4.21989 48.2708 79.1892 -27.0857 -5.47726 -27.3587 3.37516 TIMING: 42387000 CPU: 12504, 0.00851335/step Wall: 12504, 0.00851335/step, 18.0034 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42387000 1929.7192 10177.7070 6843.7713 78.4574 -67691.7838 -522.9595 0.0000 0.0000 22108.9031 -27076.1855 312.4321 -49185.0885 -26889.5573 310.1502 -430.0365 -423.0977 310970.5451 0.6918 0.8643 PRESSURE: 42387500 14.0565 142.542 -87.167 142.542 -459.334 35.5946 -87.167 35.5946 -911.862 GPRESSURE: 42387500 -86.05 9.86782 131.657 307.203 -526.417 43.9128 73.1822 -43.168 -713.004 PRESSAVG: 42387500 51.3738 60.0105 10.7793 60.0105 17.5316 15.0349 10.7793 15.0349 5.9615 GPRESSAVG: 42387500 51.5921 60.7732 10.6554 60.1318 18.1599 13.7127 9.6802 15.0924 6.11963 TIMING: 42387500 CPU: 12508.3, 0.00857801/step Wall: 12508.3, 0.00857801/step, 18.1389 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42387500 1962.4884 10396.1470 6774.2913 75.0556 -67465.3486 -674.6560 0.0000 0.0000 21986.0978 -26945.9245 310.6966 -48932.0222 -26782.0727 312.0266 -452.3798 -441.8237 311465.3148 24.9556 25.2906 LDB: ============= START OF LOAD BALANCING ============== 12510.5 LDB: ============== END OF LOAD BALANCING =============== 12510.5 LDB: =============== DONE WITH MIGRATION ================ 12510.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12510.8 LDB: Largest compute 952 load 0.040698 is 13.7% of average load 0.296339 LDB: Average compute 0.010223 is 3.4% of average load 0.296339 LDB: TIME 12510.8 LOAD: AVG 0.296339 MAX 0.324976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12510.8 LOAD: AVG 0.296339 MAX 0.324976 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12510.8 LOAD: AVG 0.296339 MAX 0.312221 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12510.8 LDB: =============== DONE WITH MIGRATION ================ 12510.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42388000 -41.3933 -73.3457 74.8138 -73.3457 -653.348 734.533 74.8138 734.533 299.264 GPRESSURE: 42388000 -89.5463 6.9515 0.981463 106.042 -451.022 614.142 105.54 534.415 178.454 PRESSAVG: 42388000 -4.07518 10.748 22.9363 10.748 -4.58671 38.3589 22.9363 38.3589 -8.63162 GPRESSAVG: 42388000 -2.42096 9.75796 23.1111 10.3724 -4.70738 36.1465 21.8352 36.029 -10.8859 TIMING: 42388000 CPU: 12512.6, 0.00858829/step Wall: 12512.6, 0.00858829/step, 18.1595 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42388000 1882.6745 10383.7403 6830.7464 82.5419 -67664.8245 -612.2992 0.0000 0.0000 21997.1480 -27100.2726 310.8528 -49097.4205 -26922.4498 312.4237 -131.8256 -120.7049 311414.7052 -5.7645 -6.0048 PRESSURE: 42388500 167.706 14.8054 108.547 14.8054 -89.9638 -69.0696 108.547 -69.0696 -100.7 GPRESSURE: 42388500 144.297 36.8313 197.986 39.1145 -61.6566 37.1761 354.679 -150.631 -102.161 PRESSAVG: 42388500 40.4855 6.01968 63.6371 6.01968 -87.5817 7.51889 63.6371 7.51889 -2.49755 GPRESSAVG: 42388500 42.1662 6.48687 65.2512 5.13099 -87.6256 8.17808 63.6097 7.2201 -2.84855 TIMING: 42388500 CPU: 12516.8, 0.00850756/step Wall: 12516.8, 0.00850756/step, 17.9876 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42388500 1888.9123 10364.2624 6802.7415 77.2430 -67711.0712 -427.1039 0.0000 0.0000 21979.6718 -27025.3441 310.6058 -49005.0159 -26846.3089 311.8704 -7.6528 -6.5070 312807.1099 -16.5312 -16.1026 PRESSURE: 42389000 -140.266 -44.3162 -161.228 -44.3162 -237.465 335.648 -161.228 335.648 -181.361 GPRESSURE: 42389000 -75.3151 -170.732 -131.157 -117.179 -245.216 356.147 -22.8719 496.22 -235.317 PRESSAVG: 42389000 34.0297 -0.792049 -29.9518 -0.792049 13.3782 -23.4111 -29.9518 -23.4111 -13.0801 GPRESSAVG: 42389000 34.2269 -2.4823 -28.1979 -0.981229 12.3575 -23.7876 -30.717 -25.5517 -13.0405 TIMING: 42389000 CPU: 12521, 0.00845961/step Wall: 12521, 0.00845961/step, 17.885 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42389000 1859.1751 10198.4166 6807.5857 87.6698 -67387.5977 -827.3289 0.0000 0.0000 22143.3225 -27118.7568 312.9185 -49262.0793 -26947.9779 310.8359 -186.3638 -185.2827 311712.3634 11.4426 11.1813 LDB: ============= START OF LOAD BALANCING ============== 12524.1 LDB: ============== END OF LOAD BALANCING =============== 12524.1 LDB: =============== DONE WITH MIGRATION ================ 12524.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12524.5 LDB: Largest compute 952 load 0.044107 is 14.9% of average load 0.296651 LDB: Average compute 0.010232 is 3.4% of average load 0.296651 LDB: TIME 12524.5 LOAD: AVG 0.296651 MAX 0.322652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12524.5 LOAD: AVG 0.296651 MAX 0.322652 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12524.5 LOAD: AVG 0.296651 MAX 0.312421 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12524.5 LDB: =============== DONE WITH MIGRATION ================ 12524.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42389500 -20.3638 232.225 -267.994 232.225 520.668 243.054 -267.994 243.054 455.304 GPRESSURE: 42389500 -15.7334 234.899 -344.413 293.539 566.206 275.755 -372.746 325.561 399.282 PRESSAVG: 42389500 88.2199 10.5251 -7.39457 10.5251 -80.9843 0.173757 -7.39457 0.173757 -12.7968 GPRESSAVG: 42389500 87.544 12.1166 -7.88337 10.0931 -78.5797 -0.405734 -7.06829 -0.458604 -13.7655 TIMING: 42389500 CPU: 12525.3, 0.0085803/step Wall: 12525.3, 0.0085803/step, 18.139 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42389500 1870.2725 10388.8410 6836.4492 76.8040 -67548.4029 -568.1296 0.0000 0.0000 22085.6022 -26858.5637 312.1028 -48944.1659 -26693.0105 311.7311 318.5360 316.5850 311819.4310 -1.8537 -1.6004 WRITING COORDINATES TO DCD FILE AT STEP 42390000 WRITING COORDINATES TO RESTART FILE AT STEP 42390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42390000 -197.311 -146.17 -58.8135 -146.17 545.508 141.545 -58.8135 141.545 -111.732 GPRESSURE: 42390000 -70.6505 22.1058 -36.9923 -405.56 439.468 243.54 31.6716 75.6733 -78.6193 PRESSAVG: 42390000 13.8836 7.57666 46.4917 7.57666 8.43527 -49.9609 46.4917 -49.9609 -26.3897 GPRESSAVG: 42390000 14.2737 8.55925 45.8496 7.65656 8.66317 -51.2322 45.9035 -51.3007 -25.0066 TIMING: 42390000 CPU: 12529.7, 0.0086403/step Wall: 12529.7, 0.0086403/step, 18.2646 hours remaining, 3833.011719 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: 42390000 1874.8194 10268.6326 6877.4802 72.9579 -67382.1331 -751.6736 0.0000 0.0000 22195.8176 -26844.0990 313.6603 -49039.9166 -26666.4134 312.3490 78.8215 96.7327 311419.8276 -1.3569 -0.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42390000 PRESSURE: 42390500 49.7998 -33.2639 103.962 -33.2639 -164.364 223.896 103.962 223.896 -101.824 GPRESSURE: 42390500 -95.5644 -2.85748 4.65543 -16.2039 -94.0927 191.499 224.906 -8.62042 27.7996 PRESSAVG: 42390500 52.7968 -38.1286 -45.8926 -38.1286 -1.53887 -108 -45.8926 -108 -8.34736 GPRESSAVG: 42390500 51.2444 -37.6156 -46.5444 -41.6587 -0.486659 -107.696 -45.3416 -108.57 -8.83219 TIMING: 42390500 CPU: 12533.9, 0.00852735/step Wall: 12533.9, 0.00852735/step, 18.0247 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42390500 1859.8794 10326.0941 6838.2787 93.3188 -67800.9989 -514.1615 0.0000 0.0000 22215.6989 -26981.8906 313.9413 -49197.5894 -26799.7310 311.8166 -72.1294 -53.9525 310965.5690 14.3035 13.9752 LDB: ============= START OF LOAD BALANCING ============== 12537.8 LDB: ============== END OF LOAD BALANCING =============== 12537.8 LDB: =============== DONE WITH MIGRATION ================ 12537.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12538.2 LDB: Largest compute 952 load 0.042897 is 14.5% of average load 0.296249 LDB: Average compute 0.010216 is 3.4% of average load 0.296249 LDB: TIME 12538.2 LOAD: AVG 0.296249 MAX 0.318945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12538.2 LOAD: AVG 0.296249 MAX 0.318945 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12538.2 LOAD: AVG 0.296249 MAX 0.312088 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12538.2 LDB: =============== DONE WITH MIGRATION ================ 12538.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42391000 423.33 202.679 242.284 202.679 261.017 331.639 242.284 331.639 -153.071 GPRESSURE: 42391000 480.183 110.566 326.882 128.816 222.257 166.413 134.922 401.035 -94.9658 PRESSAVG: 42391000 24.4679 21.4936 41.1302 21.4936 -55.9728 1.05523 41.1302 1.05523 12.4849 GPRESSAVG: 42391000 25.5092 21.1841 41.4391 22.3096 -57.7761 0.603301 42.5159 0.0531496 12.757 TIMING: 42391000 CPU: 12538.2, 0.00853705/step Wall: 12538.2, 0.00853705/step, 18.044 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42391000 1886.7855 10246.4032 6853.2346 89.5912 -67409.6753 -602.3665 0.0000 0.0000 21878.9758 -27057.0515 309.1829 -48936.0273 -26893.4985 310.8936 177.0920 202.4914 312174.7432 -6.3400 -6.5033 PRESSURE: 42391500 -213.669 87.9096 224.564 87.9096 -243.866 -121.68 224.564 -121.68 172.211 GPRESSURE: 42391500 -152.785 350.501 70.37 267.862 -230.029 105.421 132.717 -292.739 240.452 PRESSAVG: 42391500 6.49698 11.2512 9.25331 11.2512 -56.4129 -8.56378 9.25331 -8.56378 -4.91555 GPRESSAVG: 42391500 4.50169 12.7222 7.98853 9.88996 -52.9069 -8.09204 10.5041 -7.59974 -5.33957 TIMING: 42391500 CPU: 12542.4, 0.00844263/step Wall: 12542.4, 0.00844263/step, 17.8433 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42391500 1792.5285 10386.7914 6809.8626 75.5547 -67851.2762 -498.9822 0.0000 0.0000 22048.9227 -27236.5985 311.5845 -49285.5213 -27065.4529 310.6677 -95.1077 -47.4539 311483.5642 -18.2772 -17.9149 PRESSURE: 42392000 -148.238 58.6114 174.331 58.6114 187.249 467.335 174.331 467.335 151.799 GPRESSURE: 42392000 -143.669 239.192 220.433 38.6739 309.956 452.719 99.6684 377.148 202.389 PRESSAVG: 42392000 58.435 43.5166 27.179 43.5166 -35.994 6.31375 27.179 6.31375 -8.02619 GPRESSAVG: 42392000 57.7123 42.3133 27.3204 43.9667 -35.8136 4.9955 29.186 4.36247 -6.6465 TIMING: 42392000 CPU: 12546.6, 0.00842206/step Wall: 12546.6, 0.00842206/step, 17.7986 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42392000 1909.5139 10391.8983 6807.5042 76.2664 -67764.7007 -557.4498 0.0000 0.0000 21829.5721 -27307.3956 308.4847 -49136.9676 -27139.3867 309.7162 63.6035 122.8916 310202.5006 4.8049 5.0840 LDB: ============= START OF LOAD BALANCING ============== 12551.4 LDB: ============== END OF LOAD BALANCING =============== 12551.4 LDB: =============== DONE WITH MIGRATION ================ 12551.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12551.8 LDB: Largest compute 127 load 0.042521 is 14.4% of average load 0.295791 LDB: Average compute 0.010201 is 3.4% of average load 0.295791 LDB: TIME 12551.8 LOAD: AVG 0.295791 MAX 0.320336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12551.8 LOAD: AVG 0.295791 MAX 0.320336 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12551.8 LOAD: AVG 0.295791 MAX 0.311859 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12551.8 LDB: =============== DONE WITH MIGRATION ================ 12551.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42392500 494.662 177.939 -109.697 177.939 463.498 87.0038 -109.697 87.0038 62.5111 GPRESSURE: 42392500 561.004 65.6456 -90.392 190.108 295.896 109.336 -226.015 -35.5441 177.947 PRESSAVG: 42392500 27.5798 -21.2554 44.336 -21.2554 17.6558 8.13427 44.336 8.13427 -39.3641 GPRESSAVG: 42392500 26.47 -20.0292 44.782 -23.2564 17.5501 6.72928 41.8887 8.12576 -39.4795 TIMING: 42392500 CPU: 12550.9, 0.00855518/step Wall: 12550.9, 0.00855518/step, 18.0788 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42392500 1871.0786 10378.0935 6763.0546 73.3314 -67649.9942 -614.7457 0.0000 0.0000 21866.3923 -27312.7896 309.0050 -49179.1819 -27140.2620 309.8411 340.2238 344.9491 311652.2043 1.9572 1.5135 PRESSURE: 42393000 364.76 281.944 262.686 281.944 594.993 122.781 262.686 122.781 263.729 GPRESSURE: 42393000 305.966 123.207 238.528 334.252 533.133 -43.4766 58.4733 72.6305 391.976 PRESSAVG: 42393000 4.46474 53.9012 12.5485 53.9012 -43.6297 10.707 12.5485 10.707 24.8701 GPRESSAVG: 42393000 5.73784 54.0684 11.8394 52.126 -41.1563 9.0905 13.6265 10.3071 25.1668 TIMING: 42393000 CPU: 12555.2, 0.00857099/step Wall: 12555.2, 0.00857099/step, 18.111 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42393000 1815.2086 10298.7252 6813.7251 73.9600 -67913.3171 -479.7787 0.0000 0.0000 21925.4636 -27466.0133 309.8398 -49391.4769 -27292.8436 308.6568 407.8274 410.3581 311030.3779 -4.7650 -3.4172 PRESSURE: 42393500 -199.321 77.2277 79.6304 77.2277 -146.522 373.089 79.6304 373.089 44.1818 GPRESSURE: 42393500 -172.447 74.3855 185.183 58.6653 -166.732 596.213 164.314 299.39 160.844 PRESSAVG: 42393500 1.01162 34.6763 11.3485 34.6763 35.0974 0.807891 11.3485 0.807891 2.42366 GPRESSAVG: 42393500 0.213621 37.1378 11.5684 33.8085 35.5798 0.607559 12.3947 1.98515 2.46977 TIMING: 42393500 CPU: 12559.5, 0.00861126/step Wall: 12559.5, 0.00861126/step, 18.1949 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42393500 1859.8358 10392.6777 6793.8216 79.2345 -67821.1769 -660.1330 0.0000 0.0000 21944.2468 -27411.4935 310.1052 -49355.7403 -27236.5956 309.8890 -100.5539 -59.4448 310911.6269 12.8442 12.7544 LDB: ============= START OF LOAD BALANCING ============== 12565.2 LDB: ============== END OF LOAD BALANCING =============== 12565.2 LDB: =============== DONE WITH MIGRATION ================ 12565.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12565.5 LDB: Largest compute 1092 load 0.040258 is 13.3% of average load 0.303194 LDB: Average compute 0.010229 is 3.4% of average load 0.303194 LDB: TIME 12565.5 LOAD: AVG 0.303194 MAX 0.331191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12565.5 LOAD: AVG 0.303194 MAX 0.331191 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12565.5 LOAD: AVG 0.303194 MAX 0.319056 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12565.5 LDB: =============== DONE WITH MIGRATION ================ 12565.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42394000 -289.171 -109.858 285.446 -109.858 -305.205 -220.471 285.446 -220.471 -226.755 GPRESSURE: 42394000 -175.655 -180.019 126.216 -177.294 -327.236 -119.143 436.55 -222.306 -215.545 PRESSAVG: 42394000 -6.32999 36.3005 0.0129804 36.3005 28.637 -8.06706 0.0129804 -8.06706 23.7577 GPRESSAVG: 42394000 -6.25467 36.3734 1.63623 34.9105 27.0309 -6.70581 -3.08556 -8.76417 25.0253 TIMING: 42394000 CPU: 12563.8, 0.00867432/step Wall: 12563.8, 0.00867432/step, 18.3269 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42394000 1838.7676 10228.7454 6878.8233 85.2221 -67604.5104 -687.6783 0.0000 0.0000 21804.1180 -27456.5121 308.1250 -49260.6301 -27275.4077 308.6820 -273.7107 -239.4789 310617.8885 15.3549 15.2672 PRESSURE: 42394500 -173.118 147.467 -228.591 147.467 76.5112 465.296 -228.591 465.296 106.26 GPRESSURE: 42394500 -26.5967 84.0436 -141.299 85.3577 105.106 104.705 -81.9482 389.994 13.3161 PRESSAVG: 42394500 16.9412 1.53328 41.6378 1.53328 -18.914 58.6253 41.6378 58.6253 9.62539 GPRESSAVG: 42394500 18.1545 1.58439 40.2412 -0.265074 -17.9648 58.6724 41.3402 59.256 6.08486 TIMING: 42394500 CPU: 12568.1, 0.00851074/step Wall: 12568.1, 0.00851074/step, 17.9801 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42394500 1856.6162 10386.0776 6847.5304 88.8857 -67884.0074 -745.8576 0.0000 0.0000 21997.5386 -27453.2165 310.8583 -49450.7551 -27276.7097 309.4705 3.2178 30.6085 309404.5751 2.5509 2.0915 WRITING COORDINATES TO DCD FILE AT STEP 42395000 WRITING COORDINATES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42395000 -262.811 -102.348 235.773 -102.348 -238.418 -255.519 235.773 -255.519 221.442 GPRESSURE: 42395000 -0.338811 -139.913 125.022 -118.98 -264.088 -374.685 166.301 -248.027 83.1876 PRESSAVG: 42395000 15.8684 -36.1847 86.4259 -36.1847 49.7732 -0.587838 86.4259 -0.587838 2.23383 GPRESSAVG: 42395000 14.5543 -36.8409 86.4004 -35.5866 49.8435 -0.802441 87.6488 -0.292249 1.87001 TIMING: 42395000 CPU: 12572.4, 0.00861575/step Wall: 12572.4, 0.00861575/step, 18.2008 hours remaining, 3833.011719 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: 42395000 1860.2523 10266.4438 6876.8983 75.9883 -67820.6816 -590.5156 0.0000 0.0000 21862.9661 -27468.6485 308.9566 -49331.6145 -27292.3689 309.8952 -93.2624 -60.4130 311017.9020 22.6251 22.0893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42395000 PRESSURE: 42395500 75.6118 -431.553 123.222 -431.553 615.563 104.03 123.222 104.03 131.976 GPRESSURE: 42395500 -29.3396 -503.597 134.658 -181.584 628.749 29.3847 109.673 115.38 247.974 PRESSAVG: 42395500 -5.08349 -45.5855 42.0467 -45.5855 56.4394 59.2502 42.0467 59.2502 -1.42586 GPRESSAVG: 42395500 -5.18235 -44.0823 42.109 -45.951 57.3497 58.7317 40.7581 59.7947 -0.853855 TIMING: 42395500 CPU: 12576.7, 0.00858196/step Wall: 12576.7, 0.00858196/step, 18.1282 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42395500 1838.5859 10291.6623 6869.5019 73.1662 -68145.9626 -510.2202 0.0000 0.0000 21957.0075 -27626.2591 310.2856 -49583.2666 -27460.3102 308.5968 274.3835 282.4613 310168.2634 16.6434 17.1045 LDB: ============= START OF LOAD BALANCING ============== 12578.9 LDB: ============== END OF LOAD BALANCING =============== 12578.9 LDB: =============== DONE WITH MIGRATION ================ 12578.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12579.2 LDB: Largest compute 127 load 0.037049 is 12.5% of average load 0.296697 LDB: Average compute 0.010227 is 3.4% of average load 0.296697 LDB: TIME 12579.3 LOAD: AVG 0.296697 MAX 0.322306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12579.3 LOAD: AVG 0.296697 MAX 0.322306 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12579.3 LOAD: AVG 0.296697 MAX 0.312671 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12579.3 LDB: =============== DONE WITH MIGRATION ================ 12579.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42396000 -421.417 191.18 174.559 191.18 519.33 256.758 174.559 256.758 255.252 GPRESSURE: 42396000 -413.747 283.983 110.844 286.734 321.989 -66.8973 268.445 93.6771 524.279 PRESSAVG: 42396000 -40.6888 -19.2339 35.4402 -19.2339 78.4636 76.2472 35.4402 76.2472 -12.1538 GPRESSAVG: 42396000 -42.2406 -21.0676 33.2853 -15.6811 78.881 75.9115 36.2987 75.6407 -12.971 TIMING: 42396000 CPU: 12581, 0.00855817/step Wall: 12581, 0.00855817/step, 18.0768 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42396000 1866.6659 10434.1474 6867.9837 76.3414 -68016.7409 -474.3051 0.0000 0.0000 21891.5350 -27354.3727 309.3603 -49245.9077 -27187.3726 308.9696 117.7216 144.1740 311363.6469 8.5403 7.8898 PRESSURE: 42396500 -648.972 192.97 122.63 192.97 -539.493 16.3438 122.63 16.3438 -414.912 GPRESSURE: 42396500 -480.829 111.216 147.471 297.333 -608.019 126.894 32.4725 101.323 -404.096 PRESSAVG: 42396500 -31.2833 29.4321 -22.212 29.4321 33.1048 72.6374 -22.212 72.6374 -14.4889 GPRESSAVG: 42396500 -32.3173 28.6264 -22.9641 29.2376 34.0374 72.4727 -23.3803 72.5058 -13.942 TIMING: 42396500 CPU: 12585.2, 0.00854678/step Wall: 12585.2, 0.00854678/step, 18.0515 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42396500 1904.5599 10346.7222 6877.1571 64.1073 -67551.9630 -710.8529 0.0000 0.0000 21926.9859 -27143.2835 309.8613 -49070.2694 -26970.4073 309.7347 -534.4592 -497.6478 313187.8322 -4.2225 -4.0740 PRESSURE: 42397000 -233.239 -6.62508 156.34 -6.62508 -813.599 2.33531 156.34 2.33531 238.039 GPRESSURE: 42397000 -10.1747 -6.17714 265.352 -77.7196 -818.18 5.29745 -130.956 317.579 134.491 PRESSAVG: 42397000 24.7028 59.4959 -23.4721 59.4959 -31.0414 21.1881 -23.4721 21.1881 14.494 GPRESSAVG: 42397000 24.3728 59.8528 -25.7862 58.7413 -30.5095 20.6235 -22.5618 22.7055 16.492 TIMING: 42397000 CPU: 12589.5, 0.00856318/step Wall: 12589.5, 0.00856318/step, 18.085 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42397000 1867.9730 10467.7677 6885.9394 75.7161 -67529.3708 -746.0555 0.0000 0.0000 21958.3862 -27019.6439 310.3050 -48978.0301 -26839.7441 310.7391 -269.5995 -231.2882 310896.0362 2.7185 3.4518 LDB: ============= START OF LOAD BALANCING ============== 12592.6 LDB: ============== END OF LOAD BALANCING =============== 12592.6 LDB: =============== DONE WITH MIGRATION ================ 12592.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12593 LDB: Largest compute 952 load 0.038081 is 12.6% of average load 0.301240 LDB: Average compute 0.010236 is 3.4% of average load 0.301240 LDB: TIME 12593 LOAD: AVG 0.30124 MAX 0.33011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12593 LOAD: AVG 0.30124 MAX 0.33011 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12593 LOAD: AVG 0.30124 MAX 0.317201 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12593 LDB: =============== DONE WITH MIGRATION ================ 12593 Info: useSync: 1 useProxySync: 0 PRESSURE: 42397500 -455.414 100.447 -87.0221 100.447 -409.967 140.637 -87.0221 140.637 -266.517 GPRESSURE: 42397500 -422.22 42.2181 -133.088 104.252 -393.64 220.282 -163.775 17.2784 -315.534 PRESSAVG: 42397500 -58.8825 30.2769 22.7127 30.2769 54.2601 11.4502 22.7127 11.4502 28.8172 GPRESSAVG: 42397500 -58.1523 29.8467 21.5652 30.5225 53.6353 13.033 24.2311 10.6216 30.9035 TIMING: 42397500 CPU: 12593.8, 0.00860721/step Wall: 12593.8, 0.00860721/step, 18.1767 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42397500 1867.0819 10437.1985 6875.8300 83.8636 -67887.5717 -554.4785 0.0000 0.0000 21936.1194 -27241.9568 309.9904 -49178.0762 -27063.9758 310.3689 -377.2994 -377.1316 310959.9733 8.0649 8.7955 PRESSURE: 42398000 -34.7849 -247.768 171.22 -247.768 -355.708 -75.7578 171.22 -75.7578 -122.188 GPRESSURE: 42398000 -126.82 -206.452 33.2482 -228.979 -230.595 -96.6471 237.516 119.65 -135.038 PRESSAVG: 42398000 5.30248 -5.31724 32.8267 -5.31724 -16.5087 27.0545 32.8267 27.0545 -4.22649 GPRESSAVG: 42398000 7.64367 -4.11119 30.2971 -4.78691 -16.5595 26.4049 32.6353 27.4689 -4.87973 TIMING: 42398000 CPU: 12598.1, 0.00862139/step Wall: 12598.1, 0.00862139/step, 18.2055 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42398000 1910.4047 10360.1840 6792.9837 76.9823 -67727.1060 -690.4710 0.0000 0.0000 22104.9748 -27172.0476 312.3766 -49277.0224 -26997.7878 310.6544 -170.8936 -164.1512 310955.1897 -5.1443 -4.5985 PRESSURE: 42398500 6.99993 257.34 -131.223 257.34 209.92 12.6561 -131.223 12.6561 67.3287 GPRESSURE: 42398500 64.5936 246.163 -104.802 126.172 236.921 115.664 -157.662 -119.986 33.7375 PRESSAVG: 42398500 12.4776 -66.342 10.3209 -66.342 16.1345 49.347 10.3209 49.347 26.2801 GPRESSAVG: 42398500 12.0133 -67.3741 9.76584 -67.9499 16.3441 49.5079 9.56098 48.9031 26.9573 TIMING: 42398500 CPU: 12602.5, 0.00870672/step Wall: 12602.5, 0.00870672/step, 18.3845 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42398500 1858.0721 10467.7569 6923.2801 89.3913 -67898.9574 -488.0331 0.0000 0.0000 22019.5802 -27028.9099 311.1698 -49048.4901 -26848.8311 311.2655 94.7495 111.7507 311068.1832 18.2974 18.4382 LDB: ============= START OF LOAD BALANCING ============== 12606.4 LDB: ============== END OF LOAD BALANCING =============== 12606.4 LDB: =============== DONE WITH MIGRATION ================ 12606.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12606.8 LDB: Largest compute 952 load 0.041131 is 13.8% of average load 0.298987 LDB: Average compute 0.010182 is 3.4% of average load 0.298987 LDB: TIME 12606.8 LOAD: AVG 0.298987 MAX 0.32451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12606.8 LOAD: AVG 0.298987 MAX 0.32451 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12606.8 LOAD: AVG 0.298987 MAX 0.315218 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12606.8 LDB: =============== DONE WITH MIGRATION ================ 12606.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42399000 300.971 139.015 32.5188 139.015 129.313 82.0597 32.5188 82.0597 382.481 GPRESSURE: 42399000 413.299 -17.7489 125.313 162.632 177.478 249.828 -30.9316 79.9552 298.759 PRESSAVG: 42399000 19.495 -64.3837 30.5569 -64.3837 -14.8349 49.69 30.5569 49.69 7.61911 GPRESSAVG: 42399000 19.8437 -63.3822 31.3843 -65.2703 -15.6365 50.1248 31.8696 47.9135 6.4175 TIMING: 42399000 CPU: 12606.8, 0.00861858/step Wall: 12606.8, 0.00861858/step, 18.1972 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42399000 1932.3449 10437.6250 6857.1858 85.3095 -67717.7105 -655.3704 0.0000 0.0000 21859.1911 -27201.4247 308.9033 -49060.6158 -27033.1401 311.0063 270.9219 296.5122 310708.5052 4.0931 3.5416 PRESSURE: 42399500 -320.283 -38.3776 -397.491 -38.3776 89.9904 -89.837 -397.491 -89.837 -159.956 GPRESSURE: 42399500 -207.146 -28.8465 -376.949 -101.709 61.6731 -152.03 -415.6 -90.5738 -146.786 PRESSAVG: 42399500 -9.24584 -41.9716 -9.24569 -41.9716 -43.7417 44.4326 -9.24569 44.4326 -2.9247 GPRESSAVG: 42399500 -11.2627 -42.184 -8.58222 -42.644 -47.4281 44.1243 -11.2333 43.521 -1.05393 TIMING: 42399500 CPU: 12611.1, 0.00859499/step Wall: 12611.1, 0.00859499/step, 18.1462 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42399500 1873.6257 10339.5073 6889.6624 77.3873 -67623.7547 -892.7295 0.0000 0.0000 22007.4933 -27328.8083 310.9990 -49336.3016 -27154.1999 309.8084 -130.0827 -97.4197 310490.4273 -18.6374 -19.9149 PRESSURE: 42400000 -220.902 204.37 -110.86 204.37 567.702 139.653 -110.86 139.653 186.851 GPRESSURE: 42400000 -107.969 -61.6778 -67.1893 60.9432 559.449 206.244 20.6004 -115.867 208.817 PRESSAVG: 42400000 -17.0506 12.4654 -23.2465 12.4654 -16.1331 37.0979 -23.2465 37.0979 -8.52821 GPRESSAVG: 42400000 -16.1822 13.5824 -21.4131 13.1771 -18.5697 37.7626 -24.8091 39.845 -7.65239 TIMING: 42400000 CPU: 12615.3, 0.00849878/step Wall: 12615.3, 0.00849878/step, 17.9419 hours remaining, 3833.011719 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: 42400000 1850.2454 10292.4332 6831.2196 87.6645 -67796.6429 -470.3385 0.0000 0.0000 21921.0603 -27284.3583 309.7776 -49205.4186 -27111.6815 309.3810 177.8836 220.0991 311437.7842 -13.9040 -14.1348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42400000 WRITING COORDINATES TO DCD FILE AT STEP 42400000 WRITING COORDINATES TO RESTART FILE AT STEP 42400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12620.1 LDB: ============== END OF LOAD BALANCING =============== 12620.1 LDB: =============== DONE WITH MIGRATION ================ 12620.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12620.5 LDB: Largest compute 754 load 0.040707 is 13.7% of average load 0.296210 LDB: Average compute 0.010247 is 3.5% of average load 0.296210 LDB: TIME 12620.5 LOAD: AVG 0.29621 MAX 0.321767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12620.5 LOAD: AVG 0.29621 MAX 0.321767 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12620.5 LOAD: AVG 0.29621 MAX 0.312125 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12620.5 LDB: =============== DONE WITH MIGRATION ================ 12620.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42400500 -298.354 -171.047 -199.871 -171.047 -322.749 -74.8791 -199.871 -74.8791 99.143 GPRESSURE: 42400500 -294.131 -428.503 -49.9561 -117.308 -187.663 11.9441 -345.028 -210.063 57.0713 PRESSAVG: 42400500 3.8552 33.9237 19.7628 33.9237 -9.96487 55.3631 19.7628 55.3631 -11.5411 GPRESSAVG: 42400500 4.02002 37.0968 20.0432 32.7798 -9.38362 54.6381 20.1032 54.9877 -11.8835 TIMING: 42400500 CPU: 12619.6, 0.00854886/step Wall: 12619.6, 0.00854885/step, 18.0464 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42400500 1820.3510 10273.6960 6821.5461 85.4537 -67674.1739 -712.5242 0.0000 0.0000 21966.2609 -27419.3904 310.4163 -49385.6513 -27244.8699 309.9564 -173.9868 -141.5741 311085.4582 -5.8836 -5.7490 PRESSURE: 42401000 45.8662 139.64 307.077 139.64 -193.661 67.0827 307.077 67.0827 -86.1702 GPRESSURE: 42401000 64.3886 113.476 227.796 65.9693 -202.367 75.9626 292.796 15.5452 -53.4727 PRESSAVG: 42401000 85.0793 -29.1841 -38.1155 -29.1841 1.59232 23.8088 -38.1155 23.8088 -10.204 GPRESSAVG: 42401000 84.6614 -30.8804 -40.042 -30.443 0.408957 24.8454 -39.7954 22.7847 -10.2552 TIMING: 42401000 CPU: 12623.9, 0.0085321/step Wall: 12623.9, 0.0085321/step, 18.0098 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42401000 1903.5084 10210.7465 6858.1160 88.6651 -67395.6512 -738.0545 0.0000 0.0000 21825.1411 -27247.5287 308.4221 -49072.6698 -27074.2538 309.8076 -77.9884 -63.8172 312821.4927 25.4892 24.9384 PRESSURE: 42401500 -1044.96 226.336 463.648 226.336 -284.634 273.713 463.648 273.713 -710.798 GPRESSURE: 42401500 -890.061 255.655 467.485 362.569 -327.528 246.652 489.962 205.745 -742.98 PRESSAVG: 42401500 51.6474 29.3331 -40.4655 29.3331 -45.2844 10.7977 -40.4655 10.7977 14.9551 GPRESSAVG: 42401500 52.1664 28.747 -40.4284 29.7456 -44.9933 10.9255 -41.1625 9.12997 15.7266 TIMING: 42401500 CPU: 12628.2, 0.00855543/step Wall: 12628.2, 0.00855543/step, 18.0579 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42401500 1895.8333 10290.3010 6875.5585 82.2035 -67424.2756 -697.5807 0.0000 0.0000 21941.5960 -27036.3639 310.0678 -48977.9599 -26863.1466 310.6915 -680.1308 -653.5230 312589.3476 7.1060 7.6332 LDB: ============= START OF LOAD BALANCING ============== 12633.8 LDB: ============== END OF LOAD BALANCING =============== 12633.8 LDB: =============== DONE WITH MIGRATION ================ 12633.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12634.2 LDB: Largest compute 2937 load 0.038203 is 12.9% of average load 0.296624 LDB: Average compute 0.010247 is 3.5% of average load 0.296624 LDB: TIME 12634.2 LOAD: AVG 0.296624 MAX 0.326472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12634.2 LOAD: AVG 0.296624 MAX 0.326472 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12634.2 LOAD: AVG 0.296624 MAX 0.312888 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12634.2 LDB: =============== DONE WITH MIGRATION ================ 12634.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42402000 -144.155 183.968 108.022 183.968 -899.003 -370.174 108.022 -370.174 31.3162 GPRESSURE: 42402000 -85.492 208.287 62.9966 131.379 -842.997 -173.51 172.216 -225.597 -62.381 PRESSAVG: 42402000 -16.6278 -6.24932 -27.9759 -6.24932 48.1592 -28.5827 -27.9759 -28.5827 -11.4511 GPRESSAVG: 42402000 -16.9388 -7.73938 -28.1589 -6.30657 48.0742 -28.6465 -27.3015 -26.7541 -11.6839 TIMING: 42402000 CPU: 12632.4, 0.00856346/step Wall: 12632.4, 0.00856346/step, 18.0737 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42402000 1845.4893 10326.4726 6849.5184 78.5355 -67615.6190 -823.5925 0.0000 0.0000 22037.7244 -27301.4713 311.4262 -49339.1958 -27139.8201 310.4621 -337.2805 -330.2899 311167.3826 6.6934 6.4838 PRESSURE: 42402500 -578.39 -63.5977 121.104 -63.5977 82.7787 -94.2548 121.104 -94.2548 -500.808 GPRESSURE: 42402500 -506.046 -97.3989 83.4481 -194.258 115.734 -194.384 269.99 -274.704 -503.052 PRESSAVG: 42402500 -52.5351 30.8595 1.02055 30.8595 5.38412 30.5685 1.02055 30.5685 -25.1311 GPRESSAVG: 42402500 -51.588 32.0452 2.39078 31.5215 6.20978 28.5691 -0.118902 30.5782 -25.6142 TIMING: 42402500 CPU: 12636.7, 0.00847343/step Wall: 12636.7, 0.00847342/step, 17.8825 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42402500 1860.6733 10300.8863 6859.9768 91.0446 -67585.5036 -725.0045 0.0000 0.0000 21845.0251 -27352.9019 308.7031 -49197.9271 -27179.4991 309.3313 -332.1400 -297.7881 312955.4791 -24.0940 -23.6641 PRESSURE: 42403000 -502.549 -272.249 -28.5843 -272.249 -353.401 114.466 -28.5843 114.466 -417.94 GPRESSURE: 42403000 -618.419 -335.231 -20.9028 -229.35 -376.809 127.713 -103.441 145.55 -293.938 PRESSAVG: 42403000 -35.4559 -2.80193 27.0617 -2.80193 13.4695 5.29695 27.0617 5.29695 0.305224 GPRESSAVG: 42403000 -34.9464 -4.4972 24.2491 -3.14169 14.4124 6.54418 27.4179 4.86776 0.0561596 TIMING: 42403000 CPU: 12640.9, 0.00854876/step Wall: 12640.9, 0.00854877/step, 18.0403 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42403000 1877.8919 10458.0269 6821.7041 80.4606 -67614.7572 -755.7813 0.0000 0.0000 21990.2291 -27142.2258 310.7550 -49132.4549 -26970.3362 309.4976 -424.6300 -429.7223 312217.0630 -7.2271 -6.8260 PRESSURE: 42403500 -128.761 -208.217 -88.4658 -208.217 788.883 -100.693 -88.4658 -100.693 589.969 GPRESSURE: 42403500 -233.235 -315.357 -200.403 -200.996 942.37 70.4749 -17.1569 -18.358 566.794 PRESSAVG: 42403500 8.2364 -49.6825 -32.9439 -49.6825 -25.7423 -17.3003 -32.9439 -17.3003 33.7082 GPRESSAVG: 42403500 8.8733 -49.1667 -33.182 -48.9854 -24.6854 -17.2129 -32.3201 -14.3845 32.4103 TIMING: 42403500 CPU: 12645.2, 0.00846308/step Wall: 12645.2, 0.00846308/step, 17.8583 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42403500 1834.3366 10451.9427 6888.3491 85.6813 -67758.0635 -552.6095 0.0000 0.0000 21915.7231 -27134.6402 309.7021 -49050.3633 -26969.4025 309.9596 416.6969 425.3095 311788.6815 5.4008 5.5327 LDB: ============= START OF LOAD BALANCING ============== 12647.4 LDB: ============== END OF LOAD BALANCING =============== 12647.4 LDB: =============== DONE WITH MIGRATION ================ 12647.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12647.8 LDB: Largest compute 128 load 0.040707 is 13.6% of average load 0.299808 LDB: Average compute 0.010211 is 3.4% of average load 0.299808 LDB: TIME 12647.8 LOAD: AVG 0.299808 MAX 0.321143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12647.8 LOAD: AVG 0.299808 MAX 0.321143 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12647.8 LOAD: AVG 0.299808 MAX 0.316215 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12647.8 LDB: =============== DONE WITH MIGRATION ================ 12647.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42404000 458.596 -135.701 -167.102 -135.701 -369.948 -118.505 -167.102 -118.505 780.791 GPRESSURE: 42404000 353.271 -71.6586 -136.109 -198.848 -260.711 -222.111 4.3378 -5.38847 816.812 PRESSAVG: 42404000 30.2004 -15.5481 -35.5521 -15.5481 -8.00041 7.71188 -35.5521 7.71188 5.15984 GPRESSAVG: 42404000 30.847 -14.4201 -31.8303 -15.1162 -7.64815 6.1269 -36.0706 9.71162 5.94628 TIMING: 42404000 CPU: 12649.5, 0.00860455/step Wall: 12649.5, 0.00860455/step, 18.1556 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42404000 1839.5885 10317.3651 6844.4872 92.8304 -67820.1209 -597.6594 0.0000 0.0000 22047.8067 -27275.7023 311.5687 -49323.5091 -27108.8120 310.7464 289.8129 303.1237 310353.3831 9.1199 9.7150 PRESSURE: 42404500 -29.7314 -186.526 458.809 -186.526 -155.558 170.446 458.809 170.446 -296.43 GPRESSURE: 42404500 73.558 -128.103 541.454 -243.359 -211.049 161.128 413.353 101.644 -283.258 PRESSAVG: 42404500 -25.6238 50.8813 16.0392 50.8813 -62.9062 -0.366017 16.0392 -0.366017 -7.53116 GPRESSAVG: 42404500 -26.2964 52.709 15.9441 50.889 -61.3679 0.903492 16.8884 0.871267 -8.27107 TIMING: 42404500 CPU: 12653.7, 0.00846292/step Wall: 12653.7, 0.00846292/step, 17.8556 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42404500 1849.4884 10274.4291 6802.4204 77.6341 -67639.3850 -524.3842 0.0000 0.0000 21761.5887 -27398.2084 307.5240 -49159.7971 -27228.8974 309.0682 -160.5729 -140.2497 312415.3602 -32.0204 -31.9785 WRITING COORDINATES TO DCD FILE AT STEP 42405000 WRITING COORDINATES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42405000 -804.487 298.153 -52.703 298.153 -485.494 -548.295 -52.703 -548.295 -670.641 GPRESSURE: 42405000 -786.079 366.026 -186.473 119.253 -610.21 -500.763 -321.397 -255.88 -543.564 PRESSAVG: 42405000 16.3407 68.225 -66.8565 68.225 -49.5589 -42.2567 -66.8565 -42.2567 6.55507 GPRESSAVG: 42405000 16.423 67.5584 -68.6245 68.8748 -52.8938 -41.9538 -65.0853 -40.8531 8.30315 TIMING: 42405000 CPU: 12658, 0.00857794/step Wall: 12658, 0.00857794/step, 18.0971 hours remaining, 3833.011719 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: 42405000 1898.6626 10384.5019 6878.9363 74.1788 -67702.7401 -597.3431 0.0000 0.0000 21867.9746 -27195.8290 309.0274 -49063.8036 -27017.1156 309.8099 -653.5411 -646.6179 311789.3838 -8.8877 -9.3892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42405000 LDB: ============= START OF LOAD BALANCING ============== 12661.1 LDB: ============== END OF LOAD BALANCING =============== 12661.1 LDB: =============== DONE WITH MIGRATION ================ 12661.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12661.4 LDB: Largest compute 138 load 0.040293 is 13.4% of average load 0.299590 LDB: Average compute 0.010230 is 3.4% of average load 0.299590 LDB: TIME 12661.4 LOAD: AVG 0.29959 MAX 0.324855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12661.5 LOAD: AVG 0.29959 MAX 0.324855 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12661.5 LOAD: AVG 0.29959 MAX 0.315364 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12661.5 LDB: =============== DONE WITH MIGRATION ================ 12661.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42405500 40.5718 136.819 168.987 136.819 -748.729 170.334 168.987 170.334 -180.108 GPRESSURE: 42405500 117.802 179.296 -82.2831 60.6449 -722.787 199.396 63.317 -128.664 -228.808 PRESSAVG: 42405500 -0.186673 -14.3837 -47.4853 -14.3837 -15.8897 -0.270551 -47.4853 -0.270551 -7.31378 GPRESSAVG: 42405500 2.01508 -15.3058 -46.2192 -16.6321 -14.7536 -0.511428 -46.3789 -1.68091 -7.54865 TIMING: 42405500 CPU: 12662.3, 0.00853957/step Wall: 12662.3, 0.00853957/step, 18.0149 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42405500 1927.5360 10350.3811 6918.1147 74.5986 -67872.3193 -529.9770 0.0000 0.0000 21954.9689 -27176.6971 310.2568 -49131.6660 -26997.7698 309.5248 -296.0885 -277.9312 311896.8896 -7.7967 -6.7624 PRESSURE: 42406000 -105.659 -11.3182 21.6673 -11.3182 -422.159 152.226 21.6673 152.226 -17.8438 GPRESSURE: 42406000 24.1004 -79.9406 -156.117 79.9206 -463.251 188.298 5.46944 169.856 -7.40689 PRESSAVG: 42406000 21.3364 -23.9557 -30.1831 -23.9557 -142.049 -6.87122 -30.1831 -6.87122 -21.3925 GPRESSAVG: 42406000 19.4247 -22.8587 -30.3846 -25.1605 -140.812 -6.90423 -30.2731 -8.78962 -18.3625 TIMING: 42406000 CPU: 12666.5, 0.00852177/step Wall: 12666.5, 0.00852177/step, 17.9762 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42406000 1904.9843 10470.5561 6851.1625 84.9479 -67514.3095 -694.3930 0.0000 0.0000 21963.3057 -26933.7461 310.3746 -48897.0518 -26775.5405 310.1242 -181.8870 -148.8524 310476.9209 -47.3684 -46.5834 PRESSURE: 42406500 -287.822 -9.4 -349.826 -9.4 -146.122 443.194 -349.826 443.194 -498.578 GPRESSURE: 42406500 -260.874 173.158 -309.621 82.5521 -102.916 570.706 -361.987 285.275 -522.175 PRESSAVG: 42406500 51.3025 29.8991 48.1377 29.8991 -26.003 71.7977 48.1377 71.7977 -28.3315 GPRESSAVG: 42406500 53.3074 29.3406 48.6915 27.9983 -25.3551 71.3725 46.2191 71.1863 -29.6 TIMING: 42406500 CPU: 12670.7, 0.00839619/step Wall: 12670.7, 0.00839618/step, 17.7101 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42406500 1877.2729 10487.4479 6828.7150 65.3850 -67628.8109 -550.8030 0.0000 0.0000 21858.6692 -27062.1239 308.8959 -48920.7931 -26895.4443 310.8457 -310.8405 -295.3215 311445.2471 -1.0107 -0.5492 LDB: ============= START OF LOAD BALANCING ============== 12674.7 LDB: ============== END OF LOAD BALANCING =============== 12674.7 LDB: =============== DONE WITH MIGRATION ================ 12674.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12675 LDB: Largest compute 128 load 0.039356 is 13.3% of average load 0.295424 LDB: Average compute 0.010199 is 3.5% of average load 0.295424 LDB: TIME 12675 LOAD: AVG 0.295424 MAX 0.325504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12675 LOAD: AVG 0.295424 MAX 0.325504 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12675 LOAD: AVG 0.295424 MAX 0.311419 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12675 LDB: =============== DONE WITH MIGRATION ================ 12675 Info: useSync: 1 useProxySync: 0 PRESSURE: 42407000 897.416 65.996 136.945 65.996 107.92 -246.677 136.945 -246.677 168.123 GPRESSURE: 42407000 930.125 47.2374 86.6338 113.484 74.562 -77.4195 -70.2091 -320.93 242.587 PRESSAVG: 42407000 30.5236 -53.0678 52.1455 -53.0678 -19.8617 -63.4228 52.1455 -63.4228 -15.0056 GPRESSAVG: 42407000 31.2683 -53.6892 49.824 -52.8892 -18.895 -64.582 51.8065 -64.4455 -17.0575 TIMING: 42407000 CPU: 12675, 0.0085104/step Wall: 12675, 0.0085104/step, 17.9499 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42407000 1864.5480 10348.4719 6869.2913 86.2475 -67985.8597 -375.5785 0.0000 0.0000 21901.0905 -27291.7889 309.4954 -49192.8794 -27126.4240 310.0866 391.1528 415.7581 309457.1968 -1.4479 -1.5614 PRESSURE: 42407500 -97.3442 -695.888 368.253 -695.888 281.81 -223.131 368.253 -223.131 -174.466 GPRESSURE: 42407500 -19.7776 -721.139 249.641 -677.654 210.821 -145.438 424.918 -404.517 -178.332 PRESSAVG: 42407500 35.3848 15.9178 -53.9796 15.9178 -70.7173 19.5006 -53.9796 19.5006 0.976788 GPRESSAVG: 42407500 34.3008 14.7708 -52.4845 15.9279 -69.7565 17.5857 -54.9563 17.7221 -1.8322 TIMING: 42407500 CPU: 12679.2, 0.00848244/step Wall: 12679.2, 0.00848244/step, 17.8897 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42407500 1863.3209 10305.8362 6841.6248 79.6146 -67487.7657 -754.7617 0.0000 0.0000 21992.1846 -27159.9464 310.7827 -49152.1310 -26981.1527 309.5447 3.3333 4.2371 311180.1037 -11.4519 -12.4293 PRESSURE: 42408000 312.53 -234.13 381.75 -234.13 -946.947 -83.6479 381.75 -83.6479 215.766 GPRESSURE: 42408000 355.073 -38.2543 250.037 -149.785 -867.322 -37.1185 177.82 10.1799 121.162 PRESSAVG: 42408000 -16.3639 -4.21038 38.6042 -4.21038 11.1423 -9.12772 38.6042 -9.12772 15.7094 GPRESSAVG: 42408000 -13.8449 -1.10988 38.7435 -3.59256 11.8506 -6.71561 39.6317 -10.3351 15.9977 TIMING: 42408000 CPU: 12683.5, 0.00853525/step Wall: 12683.5, 0.00853525/step, 17.9999 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42408000 1916.9448 10328.7004 6843.5587 74.0915 -67234.7000 -838.1226 0.0000 0.0000 22031.8390 -26877.6881 311.3430 -48909.5271 -26709.9781 311.1926 -139.5503 -130.3625 310921.7836 3.4959 4.6678 LDB: ============= START OF LOAD BALANCING ============== 12688.3 LDB: ============== END OF LOAD BALANCING =============== 12688.3 LDB: =============== DONE WITH MIGRATION ================ 12688.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12688.7 LDB: Largest compute 128 load 0.040003 is 13.3% of average load 0.299856 LDB: Average compute 0.010217 is 3.4% of average load 0.299856 LDB: TIME 12688.7 LOAD: AVG 0.299856 MAX 0.32892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12688.7 LOAD: AVG 0.299856 MAX 0.32892 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12688.7 LOAD: AVG 0.299856 MAX 0.31619 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12688.7 LDB: =============== DONE WITH MIGRATION ================ 12688.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42408500 472.947 -438.799 -384.215 -438.799 306.765 113.226 -384.215 113.226 -57.3958 GPRESSURE: 42408500 244.377 -280.457 -239.5 -464.684 538.719 37.6104 -232.336 137.095 24.4493 PRESSAVG: 42408500 -13.8353 -16.2636 17.8045 -16.2636 24.4517 33.1604 17.8045 33.1604 11.4899 GPRESSAVG: 42408500 -13.6387 -15.9043 16.0947 -14.7001 24.2755 32.2014 17.6977 33.1021 11.4101 TIMING: 42408500 CPU: 12687.8, 0.00856964/step Wall: 12687.8, 0.00856964/step, 18.0712 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42408500 1933.9013 10349.0734 6822.5168 81.6608 -67616.0039 -572.9048 0.0000 0.0000 22042.8750 -26958.8814 311.4990 -49001.7565 -26794.7581 311.5692 240.7721 269.1817 310628.8323 7.3688 7.3490 PRESSURE: 42409000 -382.142 88.0427 -194.634 88.0427 582.915 -234.145 -194.634 -234.145 -5.46296 GPRESSURE: 42409000 -329.862 -148.8 -53.1873 144.411 559.095 -246.576 -40.8371 14.8858 25.7907 PRESSAVG: 42409000 -56.8516 -11.6547 5.91778 -11.6547 -30.8945 27.3613 5.91778 27.3613 15.1958 GPRESSAVG: 42409000 -55.661 -14.781 5.47308 -10.6621 -31.1818 27.0952 7.95257 27.6463 16.8999 TIMING: 42409000 CPU: 12692, 0.00850142/step Wall: 12692, 0.00850142/step, 17.9262 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42409000 1842.7545 10332.8774 6847.4708 82.4962 -67639.2344 -499.0990 0.0000 0.0000 21964.6311 -27068.1034 310.3933 -49032.7345 -26879.4358 311.2578 65.1036 85.0081 310503.0299 -24.1835 -23.3143 PRESSURE: 42409500 883.783 -47.6405 43.5185 -47.6405 242.509 -105.075 43.5185 -105.075 -406.071 GPRESSURE: 42409500 950.728 -124.257 156.228 -28.6105 206.45 -153.218 -26.0658 32.8599 -306.828 PRESSAVG: 42409500 18.1133 7.01421 -5.12024 7.01421 -0.554257 19.2385 -5.12024 19.2385 21.7645 GPRESSAVG: 42409500 19.8843 9.09078 -4.2987 6.22698 -1.25733 17.3781 -7.21244 19.7143 18.9728 TIMING: 42409500 CPU: 12696.3, 0.00851173/step Wall: 12696.3, 0.00851173/step, 17.9467 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42409500 1926.5526 10462.9524 6794.0181 92.8031 -67680.8930 -614.0921 0.0000 0.0000 21955.1753 -27063.4837 310.2597 -49018.6590 -26891.6108 311.3601 240.0738 283.4499 311247.2397 13.1079 12.5333 LDB: ============= START OF LOAD BALANCING ============== 12701.9 LDB: ============== END OF LOAD BALANCING =============== 12701.9 LDB: =============== DONE WITH MIGRATION ================ 12701.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12702.3 LDB: Largest compute 128 load 0.039884 is 13.2% of average load 0.303287 LDB: Average compute 0.010204 is 3.4% of average load 0.303287 LDB: TIME 12702.3 LOAD: AVG 0.303287 MAX 0.329143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12702.3 LOAD: AVG 0.303287 MAX 0.329143 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12702.3 LOAD: AVG 0.303287 MAX 0.319681 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12702.3 LDB: =============== DONE WITH MIGRATION ================ 12702.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42410000 WRITING COORDINATES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42410000 -264.65 -270.55 120.794 -270.55 434.048 35.5908 120.794 35.5908 -135.81 GPRESSURE: 42410000 -158.527 -145.292 61.0564 -131.548 322.669 -21.8788 126.891 337.658 -100.743 PRESSAVG: 42410000 -53.8879 -95.2055 -12.1156 -95.2055 -8.50056 -30.4897 -12.1156 -30.4897 -2.10444 GPRESSAVG: 42410000 -55.3847 -95.2254 -13.5136 -93.9582 -7.48068 -30.946 -12.345 -30.3553 -2.1055 TIMING: 42410000 CPU: 12700.6, 0.00867277/step Wall: 12700.6, 0.00867277/step, 18.2851 hours remaining, 3833.011719 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: 42410000 1865.6004 10405.3691 6781.9881 92.4554 -67721.9562 -505.1215 0.0000 0.0000 21964.9593 -27116.7055 310.3979 -49081.6648 -26948.7208 311.3541 11.1960 21.1331 312262.0983 -21.4976 -21.6569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42410000 PRESSURE: 42410500 818.959 -212.269 153.53 -212.269 358.75 -148.886 153.53 -148.886 275.215 GPRESSURE: 42410500 696.8 -308.258 146.906 -35.3766 402.092 -84.5867 120.336 38.1361 403.259 PRESSAVG: 42410500 -51.5031 -6.82699 71.261 -6.82699 11.782 1.25344 71.261 1.25344 40.2238 GPRESSAVG: 42410500 -50.5832 -7.2099 72.0037 -7.3107 10.4917 1.47502 70.9455 0.424855 38.7497 TIMING: 42410500 CPU: 12704.9, 0.00848307/step Wall: 12704.9, 0.00848306/step, 17.8839 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42410500 1936.0190 10380.3188 6786.0622 91.0416 -67846.0291 -473.6124 0.0000 0.0000 21961.5147 -27164.6852 310.3493 -49126.1999 -26990.2793 310.8461 484.3082 500.7171 311166.2941 0.1676 -0.4473 PRESSURE: 42411000 186.297 360.407 296.341 360.407 421.778 419.158 296.341 419.158 747.332 GPRESSURE: 42411000 95.8802 51.921 170.898 295.726 578.193 409.97 -63.1963 396.986 804.661 PRESSAVG: 42411000 -18.0503 -34.2989 46.7118 -34.2989 9.68265 -46.7946 46.7118 -46.7946 -0.656732 GPRESSAVG: 42411000 -16.925 -32.1636 48.5518 -36.248 10.8877 -44.6712 45.693 -46.0478 -0.903881 TIMING: 42411000 CPU: 12709.1, 0.00855221/step Wall: 12709.1, 0.00855221/step, 18.0285 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42411000 1835.3815 10268.2502 6883.6324 88.4407 -67780.6768 -552.5963 0.0000 0.0000 22124.6023 -27132.9661 312.6539 -49257.5684 -26957.0674 310.3809 451.8024 492.9114 311873.9075 -3.0081 -2.3137 PRESSURE: 42411500 -309.524 -262.669 29.4644 -262.669 15.257 276.556 29.4644 276.556 118.218 GPRESSURE: 42411500 -333.96 -267.828 265.208 -207.108 119.871 313.753 83.8803 335.945 25.7099 PRESSAVG: 42411500 27.3117 -29.9736 52.1515 -29.9736 -44.4871 60.5374 52.1515 60.5374 20.987 GPRESSAVG: 42411500 26.1075 -31.4602 53.8046 -30.6103 -43.9783 59.4309 52.1888 61.3821 21.4722 TIMING: 42411500 CPU: 12713.4, 0.00851704/step Wall: 12713.4, 0.00851704/step, 17.9532 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42411500 1892.4914 10362.8309 6848.3790 81.1777 -67630.2486 -628.6027 0.0000 0.0000 21914.0350 -27159.9373 309.6783 -49073.9722 -26976.7995 310.3676 -58.6829 -62.7932 311980.4282 1.2705 1.2005 LDB: ============= START OF LOAD BALANCING ============== 12715.6 LDB: ============== END OF LOAD BALANCING =============== 12715.6 LDB: =============== DONE WITH MIGRATION ================ 12715.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12716 LDB: Largest compute 2951 load 0.039449 is 13.0% of average load 0.302727 LDB: Average compute 0.010234 is 3.4% of average load 0.302727 LDB: TIME 12716 LOAD: AVG 0.302727 MAX 0.325964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12716 LOAD: AVG 0.302727 MAX 0.325964 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12716 LOAD: AVG 0.302727 MAX 0.319171 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12716 LDB: =============== DONE WITH MIGRATION ================ 12716 Info: useSync: 1 useProxySync: 0 PRESSURE: 42412000 335.627 -267.617 -16.2782 -267.617 -130.412 -142.597 -16.2782 -142.597 -100.101 GPRESSURE: 42412000 297.724 -217.272 111.603 -310.26 -62.0286 -23.7831 2.23611 -283.018 -146.536 PRESSAVG: 42412000 126.294 -3.46436 70.1926 -3.46436 -51.4995 59.9744 70.1926 59.9744 -1.84111 GPRESSAVG: 42412000 126.472 -6.15258 70.0044 -4.61513 -51.9121 61.5721 70.2778 58.3493 -1.854 TIMING: 42412000 CPU: 12717.7, 0.00858478/step Wall: 12717.7, 0.00858478/step, 18.0948 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42412000 1881.1429 10349.9858 6830.1060 70.2940 -67847.4281 -467.3221 0.0000 0.0000 21901.1335 -27282.0880 309.4960 -49183.2215 -27114.6636 310.2398 35.0377 29.7196 311116.5652 24.3177 24.2353 PRESSURE: 42412500 -105.673 -362 -460.141 -362 186.913 30.0382 -460.141 30.0382 -70.2636 GPRESSURE: 42412500 -157.683 -277.023 -510.218 -320.111 276.027 111.152 -259.784 172.472 2.86504 PRESSAVG: 42412500 5.98428 -70.7643 58.4943 -70.7643 -4.12479 40.9787 58.4943 40.9787 11.425 GPRESSAVG: 42412500 5.25207 -71.1292 58.9504 -72.8915 -3.98517 40.1993 56.6787 42.424 9.53707 TIMING: 42412500 CPU: 12721.9, 0.00845353/step Wall: 12721.9, 0.00845352/step, 17.817 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42412500 1873.2950 10307.5543 6831.5864 80.9123 -67979.3414 -525.4780 0.0000 0.0000 21905.1175 -27506.3538 309.5523 -49411.4713 -27335.3931 309.8005 3.6590 40.4028 311518.9605 4.4282 3.6013 PRESSURE: 42413000 -255.337 345.411 490.852 345.411 -688.582 323.973 490.852 323.973 143.976 GPRESSURE: 42413000 -240.966 209.301 477.328 245.281 -522.757 301.194 239.226 326.985 -3.70694 PRESSAVG: 42413000 5.04353 -12.4711 38.0047 -12.4711 -90.3589 -66.8511 38.0047 -66.8511 -3.18878 GPRESSAVG: 42413000 5.26309 -13.1894 40.7216 -12.8434 -88.1638 -66.25 39.1522 -66.6351 -4.57449 TIMING: 42413000 CPU: 12726.2, 0.00846732/step Wall: 12726.2, 0.00846732/step, 17.8449 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42413000 1894.1198 10285.3218 6836.4748 79.9962 -67924.9868 -646.5542 0.0000 0.0000 21990.8696 -27484.7588 310.7641 -49475.6283 -27309.5135 308.9872 -266.6475 -255.8097 310732.4286 -29.5014 -29.1584 LDB: ============= START OF LOAD BALANCING ============== 12729.2 LDB: ============== END OF LOAD BALANCING =============== 12729.2 LDB: =============== DONE WITH MIGRATION ================ 12729.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12729.6 LDB: Largest compute 132 load 0.039335 is 12.8% of average load 0.306364 LDB: Average compute 0.010243 is 3.3% of average load 0.306364 LDB: TIME 12729.6 LOAD: AVG 0.306364 MAX 0.33485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12729.6 LOAD: AVG 0.306364 MAX 0.33485 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12729.6 LOAD: AVG 0.306364 MAX 0.322612 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12729.6 LDB: =============== DONE WITH MIGRATION ================ 12729.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42413500 -91.893 12.8354 -49.3632 12.8354 -331.836 -131.068 -49.3632 -131.068 -321.697 GPRESSURE: 42413500 -166.991 26.8175 -89.0486 4.94019 -209.156 -122.387 131.516 -21.9601 -362.413 PRESSAVG: 42413500 12.3474 6.30483 63.8684 6.30483 -30.7459 -25.1685 63.8684 -25.1685 -14.7723 GPRESSAVG: 42413500 11.3977 8.28483 62.8651 6.23196 -29.6952 -23.4179 64.1602 -25.9501 -12.8685 TIMING: 42413500 CPU: 12730.4, 0.00857104/step Wall: 12730.4, 0.00857104/step, 18.0623 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42413500 1877.6297 10319.0178 6874.0026 82.2856 -67527.7191 -802.5621 0.0000 0.0000 22102.7938 -27074.5516 312.3457 -49177.3454 -26903.4950 310.3575 -248.4751 -246.1868 312151.0401 -11.0569 -10.3887 PRESSURE: 42414000 -27.0308 325.953 191.36 325.953 -38.4121 248.313 191.36 248.313 -87.3075 GPRESSURE: 42414000 -146.557 294.446 198.883 375.354 53.3735 144.879 219.81 98.5081 6.12632 PRESSAVG: 42414000 61.6706 -26.9361 46.4368 -26.9361 -20.6112 -16.1417 46.4368 -16.1417 7.09845 GPRESSAVG: 42414000 62.01 -27.3339 46.1863 -26.2645 -19.2718 -16.3807 46.7063 -15.8974 5.27801 TIMING: 42414000 CPU: 12734.7, 0.00848277/step Wall: 12734.7, 0.00848277/step, 17.8751 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42414000 1903.8749 10396.5884 6819.6730 83.4625 -67654.9811 -526.7163 0.0000 0.0000 21880.7826 -27097.3160 309.2084 -48978.0986 -26936.9472 310.5650 -50.9168 -29.0191 312029.9741 16.0526 16.0054 PRESSURE: 42414500 -197.141 254.437 -52.5945 254.437 -246.092 -347.048 -52.5945 -347.048 11.1773 GPRESSURE: 42414500 -180.292 178.653 -84.4115 236.468 -105.705 -218.647 -98.0474 -211.796 -36.7506 PRESSAVG: 42414500 24.6342 44.1265 25.7174 44.1265 8.26595 105.877 25.7174 105.877 -22.7126 GPRESSAVG: 42414500 25.7898 43.0257 28.9944 45.5672 8.18339 105.263 25.1219 104.804 -21.3152 TIMING: 42414500 CPU: 12739, 0.00858647/step Wall: 12739, 0.00858647/step, 18.0924 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42414500 1871.9546 10316.6147 6856.4508 82.7347 -67748.1008 -540.2034 0.0000 0.0000 21722.9442 -27437.6052 306.9779 -49160.5495 -27270.4961 310.0312 -144.0186 -107.5824 311680.2287 3.3959 4.2193 LDB: ============= START OF LOAD BALANCING ============== 12742.9 LDB: ============== END OF LOAD BALANCING =============== 12742.9 LDB: =============== DONE WITH MIGRATION ================ 12742.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12743.3 LDB: Largest compute 952 load 0.040300 is 13.5% of average load 0.297447 LDB: Average compute 0.010257 is 3.4% of average load 0.297447 LDB: TIME 12743.3 LOAD: AVG 0.297447 MAX 0.322867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12743.3 LOAD: AVG 0.297447 MAX 0.322867 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12743.3 LOAD: AVG 0.297447 MAX 0.313611 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12743.3 LDB: =============== DONE WITH MIGRATION ================ 12743.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42415000 296.589 124.134 -59.1697 124.134 -130.084 -88.1767 -59.1697 -88.1767 167.666 GPRESSURE: 42415000 475.354 267.89 -11.0744 126.6 -153.232 -5.90967 -120.737 -3.69017 144.067 PRESSAVG: 42415000 105.225 65.7153 -11.4107 65.7153 -60.315 21.6299 -11.4107 21.6299 -13.0269 GPRESSAVG: 42415000 106.505 64.2704 -12.0974 66.2026 -58.8641 22.2911 -10.2548 19.7511 -14.3903 TIMING: 42415000 CPU: 12743.3, 0.008616/step Wall: 12743.3, 0.008616/step, 18.1534 hours remaining, 3833.011719 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: 42415000 1851.7735 10231.7688 6871.2600 89.4149 -67680.3167 -602.8446 0.0000 0.0000 21873.7324 -27365.2117 309.1088 -49238.9441 -27198.0177 309.7299 111.3905 155.3961 309710.5691 10.6277 11.0834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42415000 WRITING COORDINATES TO DCD FILE AT STEP 42415000 WRITING COORDINATES TO RESTART FILE AT STEP 42415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42415500 -764.935 -84.0576 162.43 -84.0576 -343.686 19.1249 162.43 19.1249 -67.1753 GPRESSURE: 42415500 -731.31 61.8959 93.0774 -216.989 -354.637 116.181 213.464 5.66229 -9.56838 PRESSAVG: 42415500 -2.19763 15.4574 21.0051 15.4574 9.0533 -12.4307 21.0051 -12.4307 -1.3247 GPRESSAVG: 42415500 -2.07262 13.4981 22.0771 16.5542 7.0235 -12.9949 20.5535 -14.0128 -0.946831 TIMING: 42415500 CPU: 12747.5, 0.00848922/step Wall: 12747.5, 0.00848922/step, 17.8851 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42415500 1829.8251 10373.3620 6860.1409 65.8221 -67791.4185 -671.5428 0.0000 0.0000 22037.9980 -27295.8133 311.4301 -49333.8113 -27115.4243 309.3779 -391.9321 -365.1719 311038.4067 1.8437 1.3347 PRESSURE: 42416000 -630.498 128.959 116.57 128.959 -213.005 -21.4802 116.57 -21.4802 -236.535 GPRESSURE: 42416000 -572.205 94.9089 -89.0958 69.7422 -331.444 32.2701 -9.79639 -252.361 -106.371 PRESSAVG: 42416000 -19.2088 -3.41743 7.16851 -3.41743 20.0158 15.9646 7.16851 15.9646 -7.37334 GPRESSAVG: 42416000 -18.4364 -1.46116 7.3435 -4.10674 19.146 15.4423 7.57264 14.6758 -8.37615 TIMING: 42416000 CPU: 12751.8, 0.00851075/step Wall: 12751.8, 0.00851075/step, 17.9293 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42416000 1868.8943 10245.6021 6819.2034 72.4417 -67494.4929 -769.8232 0.0000 0.0000 21937.8864 -27320.2882 310.0154 -49258.1746 -27147.7268 310.1269 -360.0129 -336.6733 311554.2010 -2.1888 -2.5555 LDB: ============= START OF LOAD BALANCING ============== 12756.6 LDB: ============== END OF LOAD BALANCING =============== 12756.6 LDB: =============== DONE WITH MIGRATION ================ 12756.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12756.9 LDB: Largest compute 3258 load 0.038037 is 12.8% of average load 0.296492 LDB: Average compute 0.010221 is 3.4% of average load 0.296492 LDB: TIME 12756.9 LOAD: AVG 0.296492 MAX 0.322771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12756.9 LOAD: AVG 0.296492 MAX 0.322771 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12756.9 LOAD: AVG 0.296492 MAX 0.312622 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12756.9 LDB: =============== DONE WITH MIGRATION ================ 12756.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42416500 -174.25 91.2637 -94.0696 91.2637 348.338 446.716 -94.0696 446.716 -724.155 GPRESSURE: 42416500 -57.7268 79.2983 30.1272 169.846 337.31 299.702 -106.422 546.152 -779.946 PRESSAVG: 42416500 -81.271 29.812 10.4536 29.812 11.9112 31.8414 10.4536 31.8414 -2.65017 GPRESSAVG: 42416500 -81.2596 29.6189 10.3118 27.8068 11.1379 29.6435 9.664 34.7593 -2.79285 TIMING: 42416500 CPU: 12756.1, 0.0085847/step Wall: 12756.1, 0.0085847/step, 18.0839 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42416500 1894.5172 10377.9236 6848.1837 87.5193 -67752.2857 -627.7880 0.0000 0.0000 22035.6966 -27136.2334 311.3976 -49171.9300 -26958.4576 310.1344 -183.3557 -166.7875 311249.5314 -24.0033 -24.3049 PRESSURE: 42417000 -254.332 -323.687 43.6727 -323.687 -0.550006 158.043 43.6727 158.043 106.563 GPRESSURE: 42417000 -346.456 -71.1884 61.6805 -299.321 75.9117 133.642 50.554 52.8921 148.093 PRESSAVG: 42417000 -12.6911 -35.6095 35.997 -35.6095 25.8347 58.996 35.997 58.996 -3.3161 GPRESSAVG: 42417000 -11.8396 -35.2476 36.6851 -34.386 26.9849 59.0731 32.6125 57.3357 -2.52258 TIMING: 42417000 CPU: 12760.3, 0.00852986/step Wall: 12760.3, 0.00852986/step, 17.9672 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42417000 1913.3188 10392.6819 6886.1025 85.2262 -67693.0299 -625.1915 0.0000 0.0000 21871.6773 -27169.2147 309.0797 -49040.8921 -26999.0377 311.1721 -49.4398 -40.8171 310891.6573 3.2758 4.2075 PRESSURE: 42417500 -451.299 340.537 155.368 340.537 -314.299 -30.5722 155.368 -30.5722 -42.5364 GPRESSURE: 42417500 -462.103 196.093 96.0388 243.819 -199.535 0.658633 68.6785 -8.95432 -43.5723 PRESSAVG: 42417500 1.89859 -0.465262 46.1481 -0.465262 18.2881 10.3727 46.1481 10.3727 18.9661 GPRESSAVG: 42417500 3.46744 -1.80657 47.9982 -0.566918 18.5402 12.483 46.8274 9.91131 18.1984 TIMING: 42417500 CPU: 12764.6, 0.00852775/step Wall: 12764.6, 0.00852775/step, 17.9616 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42417500 1917.3874 10330.9402 6792.0301 94.8721 -67550.7749 -672.6517 0.0000 0.0000 22003.7287 -27084.4680 310.9458 -49088.1967 -26915.2360 310.2926 -269.3780 -235.0703 311226.6032 13.0509 13.4020 LDB: ============= START OF LOAD BALANCING ============== 12770.3 LDB: ============== END OF LOAD BALANCING =============== 12770.3 LDB: =============== DONE WITH MIGRATION ================ 12770.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12770.6 LDB: Largest compute 140 load 0.038299 is 12.9% of average load 0.297344 LDB: Average compute 0.010218 is 3.4% of average load 0.297344 LDB: TIME 12770.6 LOAD: AVG 0.297344 MAX 0.319404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12770.6 LOAD: AVG 0.297344 MAX 0.319404 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12770.6 LOAD: AVG 0.297344 MAX 0.312982 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12770.6 LDB: =============== DONE WITH MIGRATION ================ 12770.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42418000 132.764 -5.50718 -257.311 -5.50718 319.173 443.466 -257.311 443.466 -373.369 GPRESSURE: 42418000 108.379 108.493 -269.154 55.557 239.101 298.977 -106.628 434.557 -159.293 PRESSAVG: 42418000 -20.4532 19.293 16.8291 19.293 11.4563 14.0243 16.8291 14.0243 8.08288 GPRESSAVG: 42418000 -21.3062 21.9845 16.0241 19.1671 10.7471 12.7083 16.8092 13.9102 10.3743 TIMING: 42418000 CPU: 12768.9, 0.0085827/step Wall: 12768.9, 0.0085827/step, 18.0761 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42418000 1854.5838 10268.4025 6845.5915 89.8999 -67950.1486 -518.2733 0.0000 0.0000 22038.8068 -27371.1374 311.4415 -49409.9442 -27205.3597 310.5561 26.1894 62.7292 310852.7852 -0.3047 -0.0616 PRESSURE: 42418500 -234.477 -221.428 90.4194 -221.428 259.644 -298.45 90.4194 -298.45 -49.1484 GPRESSURE: 42418500 -197.316 -15.6174 62.9067 -55.6248 261.57 -285.614 29.118 -157.607 -11.993 PRESSAVG: 42418500 -32.2078 -10.9526 75.0758 -10.9526 -44.138 22.5185 75.0758 22.5185 -25.8907 GPRESSAVG: 42418500 -34.6243 -10.8445 75.9406 -11.2343 -44.1767 22.6655 75.3655 19.6084 -26.8906 TIMING: 42418500 CPU: 12773.1, 0.008422/step Wall: 12773.1, 0.008422/step, 17.7365 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42418500 1874.9916 10230.1727 6892.0645 95.8217 -67670.4118 -730.7988 0.0000 0.0000 21973.2657 -27334.8943 310.5153 -49308.1599 -27155.1581 311.4561 -7.9937 17.4205 311606.6161 -34.0789 -35.2305 PRESSURE: 42419000 324.017 -134.616 -62.5038 -134.616 465.763 594.47 -62.5038 594.47 -83.0018 GPRESSURE: 42419000 331.843 -379.296 -404.696 -164.77 415.239 497.212 81.1991 347.374 -39.7072 PRESSAVG: 42419000 12.6251 14.6154 75.0813 14.6154 -46.8117 2.04849 75.0813 2.04849 19.4961 GPRESSAVG: 42419000 10.8337 13.7496 72.8209 16.2125 -44.6174 3.32902 77.438 -0.965089 20.5968 TIMING: 42419000 CPU: 12777.4, 0.00850173/step Wall: 12777.4, 0.00850173/step, 17.9032 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42419000 1823.5347 10401.0148 6820.4746 89.5179 -67743.7763 -456.0365 0.0000 0.0000 21802.8445 -27262.4263 308.1070 -49065.2707 -27100.5441 309.5901 235.5927 235.7916 310394.8774 -4.8968 -4.3956 PRESSURE: 42419500 -153.49 186.283 -221.15 186.283 446.013 89.4474 -221.15 89.4474 -229.024 GPRESSURE: 42419500 31.4792 286.486 -324.923 151.184 332.777 30.5117 -297.221 189.968 -243.515 PRESSAVG: 42419500 16.8922 38.1251 59.0225 38.1251 -85.0865 -84.1973 59.0225 -84.1973 -36.9926 GPRESSAVG: 42419500 17.5118 39.6837 60.5898 36.317 -85.2998 -83.8194 56.1649 -85.0155 -37.6266 TIMING: 42419500 CPU: 12781.6, 0.00846799/step Wall: 12781.6, 0.00846799/step, 17.831 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42419500 1816.0697 10218.2437 6877.4614 84.1330 -67622.2289 -712.4681 0.0000 0.0000 22071.0839 -27267.7052 311.8976 -49338.7891 -27102.6191 309.1204 21.1662 40.2469 312209.8417 -35.0623 -35.1382 LDB: ============= START OF LOAD BALANCING ============== 12783.8 LDB: ============== END OF LOAD BALANCING =============== 12783.8 LDB: =============== DONE WITH MIGRATION ================ 12783.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12784.2 LDB: Largest compute 138 load 0.043060 is 14.6% of average load 0.295759 LDB: Average compute 0.010209 is 3.5% of average load 0.295759 LDB: TIME 12784.2 LOAD: AVG 0.295759 MAX 0.316756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12784.2 LOAD: AVG 0.295759 MAX 0.316756 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12784.2 LOAD: AVG 0.295759 MAX 0.311966 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12784.2 LDB: =============== DONE WITH MIGRATION ================ 12784.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42420000 WRITING COORDINATES TO RESTART FILE AT STEP 42420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42420000 -303.541 109.424 -57.3365 109.424 -350.785 -219.878 -57.3365 -219.878 307.935 GPRESSURE: 42420000 5.54717 -17.7752 -48.0611 159.596 -377.768 -284.759 -169.818 -205.985 81.3764 PRESSAVG: 42420000 12.0251 25.1111 -7.32963 25.1111 -22.6255 1.58572 -7.32963 1.58572 -13.0202 GPRESSAVG: 42420000 11.6462 26.0446 -9.75614 26.4231 -23.3638 3.36188 -7.15426 1.604 -11.787 TIMING: 42420000 CPU: 12785.8, 0.0084815/step Wall: 12785.8, 0.0084815/step, 17.8583 hours remaining, 3833.011719 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: 42420000 1931.2718 10327.3815 6850.9600 84.4467 -67647.7076 -574.8047 0.0000 0.0000 22050.5395 -26977.9128 311.6073 -49028.4523 -26808.4316 310.8606 -115.4638 -96.9482 312081.9923 -7.8735 -7.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42420000 PRESSURE: 42420500 141.128 -162.277 -1.11295 -162.277 -339.493 81.7831 -1.11295 81.7831 -198.609 GPRESSURE: 42420500 112.565 -136.037 -16.5707 -189.706 -352.111 -0.992989 -26.8287 52.8196 -123.778 PRESSAVG: 42420500 38.7513 48.0025 -21.4157 48.0025 -6.86573 -18.4453 -21.4157 -18.4453 -28.8474 GPRESSAVG: 42420500 39.3861 48.0152 -21.6389 47.2242 -8.62135 -19.0169 -20.1871 -19.3924 -29.9789 TIMING: 42420500 CPU: 12790.1, 0.00852856/step Wall: 12790.1, 0.00852856/step, 17.9562 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42420500 1850.0851 10470.8083 6909.5060 95.3367 -67786.2845 -553.2332 0.0000 0.0000 21971.0303 -27042.7513 310.4837 -49013.7816 -26876.8268 311.3499 -132.3247 -121.1081 311259.4108 1.0127 0.2619 PRESSURE: 42421000 -606.764 156.478 245.812 156.478 -838.317 337.052 245.812 337.052 -828.896 GPRESSURE: 42421000 -536.43 77.6146 316.583 23.3892 -852.863 398.388 404.279 248.073 -819.987 PRESSAVG: 42421000 -18.5588 -30.9774 33.4745 -30.9774 -21.8017 -27.1386 33.4745 -27.1386 2.95429 GPRESSAVG: 42421000 -18.6024 -30.9424 32.6099 -33.9432 -21.574 -23.3822 31.902 -29.6256 3.5448 TIMING: 42421000 CPU: 12794.3, 0.00849532/step Wall: 12794.3, 0.00849532/step, 17.885 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42421000 1914.6792 10308.1527 6856.4573 80.9687 -67540.8147 -683.1221 0.0000 0.0000 21976.4216 -27087.2573 310.5599 -49063.6790 -26928.3482 311.1284 -757.9922 -736.4269 312301.9920 -12.4688 -12.2106 LDB: ============= START OF LOAD BALANCING ============== 12797.4 LDB: ============== END OF LOAD BALANCING =============== 12797.4 LDB: =============== DONE WITH MIGRATION ================ 12797.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12797.7 LDB: Largest compute 2951 load 0.039742 is 13.4% of average load 0.297286 LDB: Average compute 0.010231 is 3.4% of average load 0.297286 LDB: TIME 12797.7 LOAD: AVG 0.297286 MAX 0.317616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12797.7 LOAD: AVG 0.297286 MAX 0.317616 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12797.8 LOAD: AVG 0.297286 MAX 0.313471 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12797.8 LDB: =============== DONE WITH MIGRATION ================ 12797.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42421500 174.606 -215.675 -494.319 -215.675 -31.125 -56.7063 -494.319 -56.7063 -331.972 GPRESSURE: 42421500 7.77333 -223.444 -624.462 -185.759 150.854 28.906 -406.422 -98.3676 -287.217 PRESSAVG: 42421500 59.726 -26.9517 -10.3038 -26.9517 -19.9035 -14.8433 -10.3038 -14.8433 -5.71225 GPRESSAVG: 42421500 61.4551 -26.8247 -11.0221 -25.1832 -19.3653 -14.6595 -11.7351 -16.2124 -5.53754 TIMING: 42421500 CPU: 12798.6, 0.0084876/step Wall: 12798.6, 0.0084876/step, 17.8676 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42421500 1841.1656 10208.2188 6811.7749 91.5718 -67482.7779 -714.3558 0.0000 0.0000 22055.1099 -27189.2928 311.6719 -49244.4028 -27005.4413 311.5136 -62.8303 -42.8635 310927.3585 11.3701 12.1841 PRESSURE: 42422000 -329.488 -80.1177 -289.919 -80.1177 -287.106 -17.7063 -289.919 -17.7063 -539.846 GPRESSURE: 42422000 -240.079 -317.683 -309.68 -134.074 -291.142 -114.282 -102.928 -195.147 -593.52 PRESSAVG: 42422000 -25.0522 25.1972 -23.6047 25.1972 -10.972 -0.66626 -23.6047 -0.66626 24.1263 GPRESSAVG: 42422000 -25.7866 25.3297 -21.271 25.5824 -12.5272 1.38905 -24.3653 -1.46516 24.9517 TIMING: 42422000 CPU: 12802.9, 0.00854918/step Wall: 12802.9, 0.00854918/step, 17.996 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42422000 1885.1904 10410.5066 6788.2525 91.1714 -67469.6316 -931.3230 0.0000 0.0000 21899.7465 -27326.0873 309.4764 -49225.8338 -27143.5214 309.8637 -385.4799 -374.9139 311970.6461 -3.9660 -4.4541 PRESSURE: 42422500 -244.783 -42.748 415.308 -42.748 -81.2326 302.172 415.308 302.172 -144.659 GPRESSURE: 42422500 -315.618 80.9051 487.905 106.399 -61.3294 205.921 161.626 400.121 -57.8047 PRESSAVG: 42422500 -26.907 26.2279 53.1016 26.2279 59.6831 13.4417 53.1016 13.4417 16.632 GPRESSAVG: 42422500 -26.8248 26.0213 51.7643 28.4631 58.4591 11.5876 52.2922 14.6227 15.9661 TIMING: 42422500 CPU: 12807.1, 0.00850793/step Wall: 12807.1, 0.00850793/step, 17.908 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42422500 1872.1376 10259.1219 6920.4160 79.5279 -67802.4864 -665.1329 0.0000 0.0000 21993.7737 -27342.6421 310.8051 -49336.4158 -27162.2922 309.5961 -156.8915 -144.9174 311202.4282 16.4694 15.8668 LDB: ============= START OF LOAD BALANCING ============== 12811.1 LDB: ============== END OF LOAD BALANCING =============== 12811.1 LDB: =============== DONE WITH MIGRATION ================ 12811.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12811.4 LDB: Largest compute 952 load 0.039620 is 13.4% of average load 0.296584 LDB: Average compute 0.010222 is 3.4% of average load 0.296584 LDB: TIME 12811.4 LOAD: AVG 0.296584 MAX 0.324517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12811.4 LOAD: AVG 0.296584 MAX 0.324517 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12811.4 LOAD: AVG 0.296584 MAX 0.312505 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12811.4 LDB: =============== DONE WITH MIGRATION ================ 12811.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42423000 14.8641 401.332 -111.151 401.332 141.44 65.6193 -111.151 65.6193 13.1162 GPRESSURE: 42423000 35.8146 389.079 -225.81 385.117 160.289 80.4956 -168.512 139.072 -60.904 PRESSAVG: 42423000 -70.0043 81.3726 54.9588 81.3726 76.9022 -23.7122 54.9588 -23.7122 4.3181 GPRESSAVG: 42423000 -72.6604 79.9684 54.5157 80.994 78.1838 -23.7966 55.9915 -24.4825 5.4849 TIMING: 42423000 CPU: 12811.4, 0.0085653/step Wall: 12811.4, 0.00856529/step, 18.0276 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42423000 1870.1005 10400.4637 6842.5763 85.2791 -68130.3218 -470.8901 0.0000 0.0000 21842.4277 -27560.3645 308.6664 -49402.7922 -27396.1348 309.3826 56.4736 45.0664 311041.6425 3.7386 3.6694 PRESSURE: 42423500 -44.8911 -73.3287 -48.7708 -73.3287 564.079 -207.453 -48.7708 -207.453 96.5526 GPRESSURE: 42423500 30.7068 -40.8231 74.5811 -107.689 575.116 -111.924 -257.386 -123.149 140.814 PRESSAVG: 42423500 -31.3191 19.93 58.0177 19.93 22.5201 -38.3685 58.0177 -38.3685 -16.1877 GPRESSAVG: 42423500 -33.2491 22.2502 59.4496 20.5856 21.8316 -40.7713 56.5611 -35.9357 -15.888 TIMING: 42423500 CPU: 12815.6, 0.00848669/step Wall: 12815.6, 0.00848669/step, 17.8609 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42423500 1852.2120 10226.1758 6912.1964 84.1569 -67591.5357 -619.5142 0.0000 0.0000 21682.6959 -27453.6128 306.4091 -49136.3087 -27287.4952 308.9570 205.2468 248.8791 311919.6648 -8.3289 -9.1018 PRESSURE: 42424000 337.051 141.676 -2.40059 141.676 823.866 -50.0538 -2.40059 -50.0538 50.0322 GPRESSURE: 42424000 487.597 151.774 -100.964 136.846 587.637 -27.2479 0.341152 -20.139 212.766 PRESSAVG: 42424000 -115.667 11.6412 7.73209 11.6412 74.9629 -43.3255 7.73209 -43.3255 -29.9657 GPRESSAVG: 42424000 -116.524 10.8987 6.29223 13.0654 75.1676 -42.9153 7.16459 -43.483 -31.4712 TIMING: 42424000 CPU: 12819.8, 0.0084087/step Wall: 12819.8, 0.0084087/step, 17.6956 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42424000 1829.6536 10285.3790 6829.9426 92.1803 -67795.6150 -520.7854 0.0000 0.0000 21843.5981 -27435.6468 308.6829 -49279.2449 -27258.4624 308.5160 403.6498 429.3332 310075.9675 -23.5565 -24.2759 LDB: ============= START OF LOAD BALANCING ============== 12824.6 LDB: ============== END OF LOAD BALANCING =============== 12824.6 LDB: =============== DONE WITH MIGRATION ================ 12824.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12825 LDB: Largest compute 140 load 0.044856 is 15.1% of average load 0.296244 LDB: Average compute 0.010205 is 3.4% of average load 0.296244 LDB: TIME 12825 LOAD: AVG 0.296244 MAX 0.320868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12825 LOAD: AVG 0.296244 MAX 0.320868 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12825 LOAD: AVG 0.296244 MAX 0.311795 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12825 LDB: =============== DONE WITH MIGRATION ================ 12825 Info: useSync: 1 useProxySync: 0 PRESSURE: 42424500 -941.578 -8.06094 -172.186 -8.06094 -634.996 -55.864 -172.186 -55.864 6.10645 GPRESSURE: 42424500 -981.72 -103.181 -280.743 123.062 -413.871 -166.63 -13.5849 -54.2646 -48.7365 PRESSAVG: 42424500 62.7436 -8.1365 5.33133 -8.1365 -3.5573 -4.82707 5.33133 -4.82707 33.7052 GPRESSAVG: 42424500 63.6604 -7.48257 4.67999 -7.90507 -3.59254 -5.41514 6.68334 -3.14588 33.0597 TIMING: 42424500 CPU: 12824.1, 0.00855787/step Wall: 12824.1, 0.00855787/step, 18.0084 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42424500 1878.2334 10426.1083 6819.2197 89.9976 -67482.4676 -943.0118 0.0000 0.0000 21934.0514 -27277.8691 309.9612 -49211.9205 -27091.4488 309.8690 -523.4891 -481.4424 310332.6536 30.9638 31.0425 PRESSURE: 42425000 -702.303 62.5017 -254.675 62.5017 103.791 149.209 -254.675 149.209 -60.9657 GPRESSURE: 42425000 -490.895 213.514 -232.496 5.6997 -5.81525 -25.0449 -165.41 90.5131 -7.85531 PRESSAVG: 42425000 48.5461 -28.3106 21.1281 -28.3106 -39.953 -45.84 21.1281 -45.84 -22.5188 GPRESSAVG: 42425000 49.5028 -28.7572 20.3205 -27.9749 -39.2461 -47.3567 20.7445 -46.9517 -23.2779 TIMING: 42425000 CPU: 12828.4, 0.0086148/step Wall: 12828.4, 0.00861481/step, 18.127 hours remaining, 3833.011719 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: 42425000 1852.2423 10361.1605 6885.4909 74.8570 -67772.7467 -663.3548 0.0000 0.0000 21887.4307 -27374.9201 309.3023 -49262.3508 -27214.9718 309.2724 -219.8260 -168.1887 310263.4844 -4.6419 -4.3404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42425000 WRITING COORDINATES TO DCD FILE AT STEP 42425000 WRITING COORDINATES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42425500 -248.265 386.706 -222.31 386.706 -760.956 -20.9695 -222.31 -20.9695 89.8798 GPRESSURE: 42425500 -187.005 459.66 -247.749 468.921 -779.632 -5.21235 -331.576 -89.6827 112.91 PRESSAVG: 42425500 -5.85671 34.3684 -64.3771 34.3684 18.4163 -44.99 -64.3771 -44.99 -7.49876 GPRESSAVG: 42425500 -6.21193 34.766 -61.9781 36.5931 19.3739 -43.8632 -65.238 -45.231 -5.59606 TIMING: 42425500 CPU: 12832.8, 0.00866264/step Wall: 12832.8, 0.00866264/step, 18.2264 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42425500 1810.2070 10315.1253 6854.1677 92.1177 -67701.4265 -723.6354 0.0000 0.0000 21840.6321 -27512.8123 308.6410 -49353.4443 -27333.4863 308.9942 -306.4469 -284.5758 310748.9903 1.6869 2.5220 LDB: ============= START OF LOAD BALANCING ============== 12838.4 LDB: ============== END OF LOAD BALANCING =============== 12838.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12838.4 LDB: ============= START OF LOAD BALANCING ============== 12838.8 LDB: Largest compute 2936 load 0.040235 is 13.4% of average load 0.299568 LDB: Average compute 0.010261 is 3.4% of average load 0.299568 LDB: TIME 12838.8 LOAD: AVG 0.299568 MAX 0.323312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12838.8 LOAD: AVG 0.299568 MAX 0.323312 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12838.8 LOAD: AVG 0.299568 MAX 0.315424 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12838.8 LDB: =============== DONE WITH MIGRATION ================ 12838.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42426000 95.7431 -146.17 -13.2054 -146.17 499.859 -18.0605 -13.2054 -18.0605 -139.298 GPRESSURE: 42426000 202.835 -203.848 27.529 -18.7398 328.703 -10.3883 -87.9202 -246.219 -6.82033 PRESSAVG: 42426000 -13.82 15.6266 -7.90969 15.6266 14.6922 -12.7234 -7.90969 -12.7234 -23.0859 GPRESSAVG: 42426000 -13.6903 15.8235 -5.89477 14.0925 14.6535 -13.1175 -8.12108 -12.448 -22.5976 TIMING: 42426000 CPU: 12837, 0.00855186/step Wall: 12837, 0.00855186/step, 17.9922 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42426000 1822.4879 10270.8100 6806.4675 92.7097 -67883.3570 -387.5032 0.0000 0.0000 21911.7267 -27366.6583 309.6457 -49278.3850 -27188.8732 309.7196 152.1015 174.9061 309841.4855 -7.4046 -7.2115 PRESSURE: 42426500 -211.976 -272.108 -147.56 -272.108 -703.015 -81.4332 -147.56 -81.4332 165.295 GPRESSURE: 42426500 -252.269 -455.509 -69.2819 -256.062 -560.806 -222.029 -37.8112 1.38018 157.823 PRESSAVG: 42426500 -28.3877 -41.9824 -25.0586 -41.9824 35.7034 -30.6176 -25.0586 -30.6176 -29.0633 GPRESSAVG: 42426500 -30.9691 -44.3535 -26.0972 -43.199 39.2138 -29.9983 -24.9252 -31.5493 -28.8232 TIMING: 42426500 CPU: 12841.3, 0.00849864/step Wall: 12841.3, 0.00849864/step, 17.879 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42426500 1872.8983 10231.7369 6834.3130 81.8423 -67575.8345 -754.7376 0.0000 0.0000 21872.1267 -27437.6548 309.0861 -49309.7815 -27265.0592 309.4649 -249.8985 -218.4176 311141.4259 -7.2492 -6.8595 PRESSURE: 42427000 18.9788 -151.39 11.8483 -151.39 -400.2 299.317 11.8483 299.317 -135.954 GPRESSURE: 42427000 6.68648 -105.869 203.417 -148.98 -382.421 215.093 -99.5372 318.492 -78.5301 PRESSAVG: 42427000 -14.9136 -39.1055 -4.70389 -39.1055 3.96672 -40.0898 -4.70389 -40.0898 3.22664 GPRESSAVG: 42427000 -13.2619 -39.2894 -2.65243 -39.8648 2.8681 -40.9505 -6.78753 -37.1841 5.13721 TIMING: 42427000 CPU: 12845.5, 0.00845239/step Wall: 12845.5, 0.00845239/step, 17.7805 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42427000 1857.4224 10243.3749 6798.7949 77.9807 -67522.1052 -772.9406 0.0000 0.0000 21844.3086 -27473.1644 308.6930 -49317.4730 -27300.9991 309.9419 -172.3918 -151.4215 311344.1097 -2.5734 -1.7522 PRESSURE: 42427500 87.2406 108.315 387.262 108.315 22.0191 249.014 387.262 249.014 235.58 GPRESSURE: 42427500 179.428 156.393 253.035 91.6538 -17.8861 182.104 345.916 44.6673 210.44 PRESSAVG: 42427500 -7.41994 54.4225 -2.55269 54.4225 29.8869 -12.5512 -2.55269 -12.5512 -25.8519 GPRESSAVG: 42427500 -6.71206 54.6512 -4.05971 55.3159 29.3126 -14.2573 -2.72595 -13.8276 -25.0532 TIMING: 42427500 CPU: 12849.7, 0.00847649/step Wall: 12849.7, 0.00847649/step, 17.8301 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42427500 1792.0506 10283.2434 6798.8001 92.8397 -67843.3890 -527.0677 0.0000 0.0000 22016.4011 -27387.1219 311.1249 -49403.5230 -27217.7152 309.3340 114.9466 123.9942 310894.4561 -1.1283 -0.8176 LDB: ============= START OF LOAD BALANCING ============== 12852 LDB: ============== END OF LOAD BALANCING =============== 12852 LDB: =============== DONE WITH MIGRATION ================ 12852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12852.3 LDB: Largest compute 2936 load 0.040206 is 13.2% of average load 0.304724 LDB: Average compute 0.010233 is 3.4% of average load 0.304724 LDB: TIME 12852.3 LOAD: AVG 0.304724 MAX 0.330638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12852.3 LOAD: AVG 0.304724 MAX 0.330638 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12852.4 LOAD: AVG 0.304724 MAX 0.321382 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12852.4 LDB: =============== DONE WITH MIGRATION ================ 12852.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42428000 -315.152 -292.08 181.069 -292.08 683.798 -33.3924 181.069 -33.3924 628.178 GPRESSURE: 42428000 -210.246 -87.1791 210.046 -318.514 667.865 69.0933 360.586 -76.5023 653.372 PRESSAVG: 42428000 -11.4938 -45.4928 -4.78217 -45.4928 -15.9996 -48.0591 -4.78217 -48.0591 -12.7219 GPRESSAVG: 42428000 -8.87798 -46.8786 -2.48687 -45.3489 -15.2351 -47.6123 -2.45899 -48.44 -12.8921 TIMING: 42428000 CPU: 12854, 0.00858714/step Wall: 12854, 0.00858714/step, 18.0616 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42428000 1864.5645 10271.3470 6871.6961 92.2371 -67725.8373 -547.7211 0.0000 0.0000 22007.5059 -27166.2079 310.9992 -49173.7138 -26992.0526 309.3180 332.2746 370.3305 312143.7705 -13.4051 -12.3351 PRESSURE: 42428500 131.566 -71.7077 153.241 -71.7077 -135.803 152.871 153.241 152.871 -172.078 GPRESSURE: 42428500 82.782 -8.34675 225.213 -218.207 -122.961 306.302 374.884 32.5291 -62.4746 PRESSAVG: 42428500 -30.4305 20.3401 -21.5407 20.3401 48.3686 -147.638 -21.5407 -147.638 -19.8877 GPRESSAVG: 42428500 -32.4345 19.4064 -21.6907 20.0927 47.812 -146.496 -21.7437 -150.223 -20.8072 TIMING: 42428500 CPU: 12858.3, 0.00850076/step Wall: 12858.3, 0.00850076/step, 17.8787 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42428500 1863.7580 10259.9834 6842.6815 80.7455 -67804.4995 -599.3873 0.0000 0.0000 21977.8848 -27378.8336 310.5806 -49356.7184 -27203.9934 309.0659 -58.7716 -34.2180 311842.1602 -0.6499 -1.8099 PRESSURE: 42429000 37.3572 -103.562 99.1345 -103.562 -182.169 12.5014 99.1345 12.5014 -476.592 GPRESSURE: 42429000 10.2573 -244.225 171.105 -189.772 -164.098 -231.966 110.372 -7.54926 -406.918 PRESSAVG: 42429000 -40.3605 1.56918 6.53961 1.56918 31.7909 -83.1062 6.53961 -83.1062 14.8863 GPRESSAVG: 42429000 -39.9676 1.54256 8.15018 2.25783 31.5619 -81.4851 7.75788 -82.947 14.6544 TIMING: 42429000 CPU: 12862.5, 0.00850516/step Wall: 12862.5, 0.00850516/step, 17.8868 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42429000 1887.5263 10424.7123 6805.7044 80.6096 -67788.2555 -629.3554 0.0000 0.0000 21999.7048 -27219.3536 310.8889 -49219.0584 -27050.9401 309.6031 -207.1346 -186.9193 312226.4426 2.1056 2.0829 LDB: ============= START OF LOAD BALANCING ============== 12865.6 LDB: ============== END OF LOAD BALANCING =============== 12865.6 LDB: =============== DONE WITH MIGRATION ================ 12865.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12866 LDB: Largest compute 134 load 0.040138 is 13.3% of average load 0.302324 LDB: Average compute 0.010228 is 3.4% of average load 0.302324 LDB: TIME 12866 LOAD: AVG 0.302324 MAX 0.325329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12866 LOAD: AVG 0.302324 MAX 0.325329 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12866 LOAD: AVG 0.302324 MAX 0.318846 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12866 LDB: =============== DONE WITH MIGRATION ================ 12866 Info: useSync: 1 useProxySync: 0 PRESSURE: 42429500 -52.4355 110.931 5.77671 110.931 -18.225 -210.677 5.77671 -210.677 204.707 GPRESSURE: 42429500 -53.9366 488.906 -7.02275 46.6859 -45.9474 -153.145 -16.706 -193.915 293.966 PRESSAVG: 42429500 14.5943 91.8078 39.9847 91.8078 4.35824 -73.4166 39.9847 -73.4166 20.3837 GPRESSAVG: 42429500 14.0052 93.1855 38.3033 92.4234 4.59194 -72.9892 38.453 -75.0903 20.7901 TIMING: 42429500 CPU: 12866.8, 0.00852251/step Wall: 12866.8, 0.00852251/step, 17.9221 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42429500 1871.5709 10402.9714 6857.0425 113.6673 -67829.8954 -537.1002 0.0000 0.0000 21838.7305 -27283.0129 308.6141 -49121.7435 -27109.1653 310.1927 44.6820 64.6940 311795.7131 13.1121 13.1291 WRITING COORDINATES TO DCD FILE AT STEP 42430000 WRITING COORDINATES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42430000 -348.147 231.556 -50.5411 231.556 -294.786 107.952 -50.5411 107.952 172.392 GPRESSURE: 42430000 -194.663 299.644 20.0392 245.049 -238.907 150.876 3.97143 197.15 -28.0602 PRESSAVG: 42430000 -21.6917 17.0445 28.8249 17.0445 -7.32462 25.6077 28.8249 25.6077 13.9078 GPRESSAVG: 42430000 -20.5001 17.479 29.5939 16.8364 -8.48623 24.9588 30.0915 27.1245 11.8622 TIMING: 42430000 CPU: 12871, 0.00845871/step Wall: 12871, 0.00845871/step, 17.7868 hours remaining, 3833.011719 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: 42430000 1822.1044 10408.9146 6852.8510 70.6529 -67813.9400 -588.8981 0.0000 0.0000 22069.3957 -27178.9195 311.8738 -49248.3152 -27022.2095 310.4715 -156.8471 -153.8770 311555.5437 -5.0362 -5.7080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42430000 PRESSURE: 42430500 9.35887 206.6 -26.1623 206.6 -258.465 -280.778 -26.1623 -280.778 81.0308 GPRESSURE: 42430500 12.7789 165.74 -91.386 103.235 -142.152 -357.366 -191.18 -242.371 24.2501 PRESSAVG: 42430500 20.4375 66.7508 -23.575 66.7508 8.25948 -15.1987 -23.575 -15.1987 16.4051 GPRESSAVG: 42430500 22.2869 66.3449 -26.1555 65.5908 9.09545 -15.056 -24.83 -13.7185 17.7112 TIMING: 42430500 CPU: 12875.3, 0.00856114/step Wall: 12875.3, 0.00856114/step, 18.001 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42430500 1813.0586 10251.2598 6845.2922 86.5010 -67651.2865 -703.2688 0.0000 0.0000 22044.2834 -27314.1602 311.5189 -49358.4437 -27141.5138 309.8819 -56.0252 -35.0411 312178.9491 15.0340 16.3645 LDB: ============= START OF LOAD BALANCING ============== 12879.2 LDB: ============== END OF LOAD BALANCING =============== 12879.2 LDB: =============== DONE WITH MIGRATION ================ 12879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12879.6 LDB: Largest compute 140 load 0.040234 is 13.5% of average load 0.297722 LDB: Average compute 0.010210 is 3.4% of average load 0.297722 LDB: TIME 12879.6 LOAD: AVG 0.297722 MAX 0.328665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12879.6 LOAD: AVG 0.297722 MAX 0.328665 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12879.6 LOAD: AVG 0.297722 MAX 0.313474 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12879.6 LDB: =============== DONE WITH MIGRATION ================ 12879.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42431000 628.644 -172.895 -17.5187 -172.895 -595.518 -164.229 -17.5187 -164.229 201.232 GPRESSURE: 42431000 560.472 -166.83 34.661 -89.1913 -396.201 -372.582 -97.3738 -187.899 129.176 PRESSAVG: 42431000 67.3514 3.32098 37.5762 3.32098 -74.9212 -39.7034 37.5762 -39.7034 -17.7367 GPRESSAVG: 42431000 69.0653 3.20513 37.2154 4.91105 -74.975 -39.9525 38.1505 -41.4761 -17.5718 TIMING: 42431000 CPU: 12879.6, 0.00853168/step Wall: 12879.6, 0.00853168/step, 17.9379 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42431000 1822.2835 10323.7775 6854.9505 83.2458 -67944.4742 -490.5970 0.0000 0.0000 21865.3323 -27485.4816 308.9901 -49350.8140 -27319.0178 309.7740 78.1193 97.8157 311189.5569 -8.4355 -7.8272 PRESSURE: 42431500 242.542 330.275 -61.3105 330.275 -829.233 290.459 -61.3105 290.459 -0.685094 GPRESSURE: 42431500 368.703 190.551 131.579 442.631 -811.844 161.152 -88.5489 244.608 -70.4414 PRESSAVG: 42431500 127.103 79.3014 -55.8972 79.3014 -93.0527 0.459956 -55.8972 0.459956 -33.1504 GPRESSAVG: 42431500 125.944 81.3253 -53.5246 77.3839 -92.2099 -0.595563 -55.3068 1.00271 -33.6312 TIMING: 42431500 CPU: 12883.8, 0.00847268/step Wall: 12883.8, 0.00847268/step, 17.8126 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42431500 1828.5634 10322.4615 6817.7932 72.6939 -67741.8467 -591.9910 0.0000 0.0000 21836.7801 -27455.5455 308.5866 -49292.3256 -27282.8710 309.0770 -195.7921 -171.1941 312070.9283 0.3000 0.0344 PRESSURE: 42432000 -394.928 -153.501 -117.646 -153.501 -21.8747 407.342 -117.646 407.342 -174.943 GPRESSURE: 42432000 -290.426 -139.531 -151.381 -128.711 -112.184 279.991 6.04256 339.549 -187.345 PRESSAVG: 42432000 3.9033 2.90294 43.4973 2.90294 -41.378 7.02613 43.4973 7.02613 -19.8926 GPRESSAVG: 42432000 2.34009 0.816186 43.7039 5.12341 -39.2747 7.24623 47.4928 7.24994 -21.1468 TIMING: 42432000 CPU: 12888.1, 0.00852249/step Wall: 12888.1, 0.00852249/step, 17.9162 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42432000 1830.5322 10271.7510 6854.7221 80.4719 -67675.6169 -746.8796 0.0000 0.0000 21861.0275 -27523.9918 308.9292 -49385.0193 -27343.0693 308.4985 -197.2484 -196.6519 311417.6692 -19.1224 -19.3605 LDB: ============= START OF LOAD BALANCING ============== 12892.9 LDB: ============== END OF LOAD BALANCING =============== 12892.9 LDB: =============== DONE WITH MIGRATION ================ 12892.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12893.2 LDB: Largest compute 140 load 0.041003 is 13.9% of average load 0.295935 LDB: Average compute 0.010211 is 3.5% of average load 0.295935 LDB: TIME 12893.2 LOAD: AVG 0.295935 MAX 0.328965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12893.2 LOAD: AVG 0.295935 MAX 0.328965 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12893.2 LOAD: AVG 0.295935 MAX 0.312103 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12893.3 LDB: =============== DONE WITH MIGRATION ================ 12893.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42432500 -379.509 -48.0838 156.033 -48.0838 -762.692 -40.3256 156.033 -40.3256 -32.2433 GPRESSURE: 42432500 -221.343 -276.632 74.2473 -25.184 -749.503 -70.0953 19.921 45.867 -202.002 PRESSAVG: 42432500 38.8657 34.6854 24.526 34.6854 -16.9283 31.0649 24.526 31.0649 -12.6916 GPRESSAVG: 42432500 39.3634 36.6259 23.3727 34.4197 -19.5828 30.4618 24.3777 29.3426 -14.1669 TIMING: 42432500 CPU: 12892.4, 0.00860073/step Wall: 12892.4, 0.00860073/step, 18.0794 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42432500 1868.1568 10460.0180 6820.3219 80.4907 -67667.4929 -732.0082 0.0000 0.0000 21946.5881 -27223.9257 310.1383 -49170.5138 -27054.8782 309.6124 -391.4814 -390.9493 310862.9274 3.0819 1.8712 PRESSURE: 42433000 201.593 -210.506 -156.682 -210.506 -65.4694 203.28 -156.682 203.28 -180.647 GPRESSURE: 42433000 101.3 -214.875 -127.544 -43.477 108.341 212.107 -234.874 159.903 -252.857 PRESSAVG: 42433000 -2.80722 5.00841 27.4098 5.00841 52.2395 16.8149 27.4098 16.8149 12.0835 GPRESSAVG: 42433000 -4.3314 3.96584 27.1426 5.26824 53.621 17.2601 25.3092 16.1826 11.7796 TIMING: 42433000 CPU: 12896.6, 0.00850891/step Wall: 12896.6, 0.00850891/step, 17.8852 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42433000 1864.6309 10353.5911 6800.8667 74.5615 -68004.3758 -542.7255 0.0000 0.0000 21832.9158 -27620.5353 308.5320 -49453.4511 -27450.3351 309.7672 -14.8410 -14.4052 310412.2042 20.5053 20.3564 PRESSURE: 42433500 -479.106 106.049 20.7926 106.049 191.897 62.9776 20.7926 62.9776 -503.402 GPRESSURE: 42433500 -526.959 16.3538 33.4604 119.202 142.268 67.4397 -109.931 72.1067 -450.814 PRESSAVG: 42433500 -84.7425 49.8326 -11.5229 49.8326 17.6963 13.0971 -11.5229 13.0971 6.69585 GPRESSAVG: 42433500 -84.3057 52.175 -11.6183 49.8216 18.2029 10.7424 -11.8235 13.3486 7.19519 TIMING: 42433500 CPU: 12900.9, 0.00849419/step Wall: 12900.9, 0.00849419/step, 17.8531 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42433500 1805.1381 10282.3967 6843.0639 96.1813 -67628.1093 -774.3052 0.0000 0.0000 21875.4293 -27500.2053 309.1327 -49375.6346 -27332.4748 309.3327 -263.5373 -278.5017 311247.3490 -20.1168 -19.6359 LDB: ============= START OF LOAD BALANCING ============== 12906.5 LDB: ============== END OF LOAD BALANCING =============== 12906.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12906.5 LDB: ============= START OF LOAD BALANCING ============== 12906.8 LDB: Largest compute 1888 load 0.038815 is 13.1% of average load 0.296508 LDB: Average compute 0.010217 is 3.4% of average load 0.296508 LDB: TIME 12906.9 LOAD: AVG 0.296508 MAX 0.318896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12906.9 LOAD: AVG 0.296508 MAX 0.318896 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12906.9 LOAD: AVG 0.296508 MAX 0.312528 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12906.9 LDB: =============== DONE WITH MIGRATION ================ 12906.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42434000 -326.137 361.755 -546.162 361.755 154.246 -372.282 -546.162 -372.282 -77.0814 GPRESSURE: 42434000 -342.822 370.865 -517.869 214.639 169.096 -495.294 -252.494 -402.838 -51.8022 PRESSAVG: 42434000 -39.4185 92.9692 -18.2392 92.9692 8.03955 34.67 -18.2392 34.67 37.7449 GPRESSAVG: 42434000 -39.9357 93.4701 -19.2582 91.9354 10.4205 34.3039 -18.3117 36.2527 37.8825 TIMING: 42434000 CPU: 12905.1, 0.00850503/step Wall: 12905.1, 0.00850503/step, 17.8747 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42434000 1898.1463 10420.3773 6859.5722 85.9811 -67644.1106 -702.3439 0.0000 0.0000 21885.0488 -27197.3288 309.2687 -49082.3776 -27018.4591 309.6661 -82.9908 -75.1760 310839.3975 2.1220 2.7891 PRESSURE: 42434500 50.7915 357.229 -84.7976 357.229 234.687 -78.9949 -84.7976 -78.9949 299.227 GPRESSURE: 42434500 123.974 355.361 35.5688 411.041 222.236 -4.84479 68.0803 -164.601 278.19 PRESSAVG: 42434500 0.307518 12.8504 44.1799 12.8504 58.4497 -8.71555 44.1799 -8.71555 18.6481 GPRESSAVG: 42434500 3.46772 11.9344 43.8304 12.2127 57.7009 -8.09907 43.9314 -8.59647 17.9409 TIMING: 42434500 CPU: 12909.4, 0.0085489/step Wall: 12909.4, 0.0085489/step, 17.9658 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42434500 1883.7833 10421.9523 6870.9634 92.1523 -67895.9329 -486.3623 0.0000 0.0000 22136.7503 -26976.6937 312.8256 -49113.4440 -26800.8817 310.9771 194.9019 208.1335 311098.1155 25.8018 26.3699 WRITING COORDINATES TO DCD FILE AT STEP 42435000 WRITING COORDINATES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42435000 128.688 233.387 128.952 233.387 -123.347 -76.9906 128.952 -76.9906 530.721 GPRESSURE: 42435000 14.2663 402.229 -0.369404 118.647 85.6861 -1.26467 50.838 -219.291 545.325 PRESSAVG: 42435000 11.5005 79.8351 -29.496 79.8351 -31.4195 5.38583 -29.496 5.38583 21.9627 GPRESSAVG: 42435000 10.267 81.6252 -31.369 81.5187 -30.4553 5.56923 -29.613 6.43922 22.1419 TIMING: 42435000 CPU: 12913.7, 0.00855651/step Wall: 12913.7, 0.00855651/step, 17.9805 hours remaining, 3833.011719 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: 42435000 1832.5364 10458.8884 6843.5143 88.4117 -67752.3229 -519.3566 0.0000 0.0000 21817.0474 -27231.2813 308.3077 -49048.3287 -27064.6339 311.4891 178.6874 215.0926 312018.8419 0.6812 0.6512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42435000 PRESSURE: 42435500 633.241 -179.466 248.799 -179.466 -544.107 30.2029 248.799 30.2029 499.311 GPRESSURE: 42435500 356.431 -182.303 124.295 -73.1598 -349.827 71.0397 89.8046 -34.7672 609.277 PRESSAVG: 42435500 -8.62339 60.5364 38.4726 60.5364 -2.12885 21.3177 38.4726 21.3177 -15.2134 GPRESSAVG: 42435500 -8.39747 58.5747 39.0728 60.857 -1.60166 21.5219 40.7536 20.2047 -16.4866 TIMING: 42435500 CPU: 12918, 0.00852615/step Wall: 12918, 0.00852615/step, 17.9156 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42435500 1880.4976 10502.4079 6869.9789 76.8221 -67779.0009 -562.6165 0.0000 0.0000 21963.7239 -27048.1870 310.3805 -49011.9109 -26875.2356 310.9076 196.1480 205.2938 310927.5643 -8.6552 -8.8286 LDB: ============= START OF LOAD BALANCING ============== 12920.2 LDB: ============== END OF LOAD BALANCING =============== 12920.2 LDB: =============== DONE WITH MIGRATION ================ 12920.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12920.5 LDB: Largest compute 140 load 0.040166 is 13.6% of average load 0.295353 LDB: Average compute 0.010209 is 3.5% of average load 0.295353 LDB: TIME 12920.5 LOAD: AVG 0.295353 MAX 0.317907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12920.5 LOAD: AVG 0.295353 MAX 0.317907 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12920.5 LOAD: AVG 0.295353 MAX 0.311005 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12920.5 LDB: =============== DONE WITH MIGRATION ================ 12920.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42436000 -158.804 219.797 -125.782 219.797 -766.452 407.867 -125.782 407.867 -537.563 GPRESSURE: 42436000 -173.906 132.219 -214.144 189.498 -524.088 465.934 -160.482 348.119 -727.614 PRESSAVG: 42436000 104.76 31.0828 -62.7023 31.0828 -41.5191 21.8348 -62.7023 21.8348 -6.52069 GPRESSAVG: 42436000 103.158 31.9943 -61.1672 30.548 -39.656 21.6244 -62.7566 22.3166 -6.1797 TIMING: 42436000 CPU: 12922.1, 0.00838614/step Wall: 12922.1, 0.00838614/step, 17.6202 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42436000 1861.8953 10443.2680 6892.7321 75.1182 -67723.7959 -552.4055 0.0000 0.0000 22102.5158 -26900.6720 312.3418 -49003.1879 -26727.4110 311.4513 -487.6064 -475.2024 310899.5739 18.9068 19.1075 PRESSURE: 42436500 298.327 -120.731 -225.183 -120.731 516.287 27.3223 -225.183 27.3223 621.308 GPRESSURE: 42436500 304.894 -128.147 -133.792 -263.471 681.621 -129.738 -307.591 171.203 424.44 PRESSAVG: 42436500 55.3043 -11.1035 -10.0616 -11.1035 -57.8033 -15.617 -10.0616 -15.617 13.052 GPRESSAVG: 42436500 54.6634 -12.1328 -10.186 -12.1043 -57.4298 -14.3814 -9.51371 -14.711 14.0279 TIMING: 42436500 CPU: 12926.3, 0.00836233/step Wall: 12926.3, 0.00836233/step, 17.569 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42436500 1888.3915 10373.5978 6894.9513 86.6574 -67980.6673 -417.6296 0.0000 0.0000 22108.3396 -27046.3593 312.4241 -49154.6990 -26862.2994 312.0387 478.6408 470.3181 310888.9261 3.5176 3.7538 PRESSURE: 42437000 -588.701 -155.893 296.537 -155.893 -816.3 402.847 296.537 402.847 -292.411 GPRESSURE: 42437000 -720.095 -42.956 252.649 -262.371 -613.891 313.508 345.487 349.629 -293.325 PRESSAVG: 42437000 28.6592 49.3811 46.379 49.3811 7.75763 12.2703 46.379 12.2703 -7.20097 GPRESSAVG: 42437000 28.0313 50.2431 45.2758 50.0293 5.52165 13.7638 45.8091 15.1427 -7.41242 TIMING: 42437000 CPU: 12930.5, 0.00842914/step Wall: 12930.5, 0.00842914/step, 17.7082 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42437000 1878.0829 10272.9983 6871.9648 88.6515 -67676.5802 -496.9401 0.0000 0.0000 22067.5077 -26994.3152 311.8471 -49061.8228 -26825.3445 310.2759 -565.8040 -542.4372 312004.2579 9.7386 8.7135 LDB: ============= START OF LOAD BALANCING ============== 12933.6 LDB: ============== END OF LOAD BALANCING =============== 12933.6 LDB: =============== DONE WITH MIGRATION ================ 12933.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12934 LDB: Largest compute 952 load 0.040591 is 13.8% of average load 0.294165 LDB: Average compute 0.010157 is 3.5% of average load 0.294165 LDB: TIME 12934 LOAD: AVG 0.294165 MAX 0.322347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12934 LOAD: AVG 0.294165 MAX 0.322347 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12934 LOAD: AVG 0.294165 MAX 0.309908 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12934 LDB: =============== DONE WITH MIGRATION ================ 12934 Info: useSync: 1 useProxySync: 0 PRESSURE: 42437500 953.211 383.203 345.784 383.203 599.192 -211.632 345.784 -211.632 718.494 GPRESSURE: 42437500 891.755 436.738 391.774 433.427 636.776 -228.931 168.542 -237.628 765.326 PRESSAVG: 42437500 2.94976 41.4137 38.2973 41.4137 -48.2433 3.76525 38.2973 3.76525 23.183 GPRESSAVG: 42437500 3.03108 40.4172 38.3291 41.617 -48.602 4.65891 37.1555 4.41256 21.9683 TIMING: 42437500 CPU: 12934.8, 0.00845604/step Wall: 12934.8, 0.00845604/step, 17.7635 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42437500 1913.9347 10301.7979 6848.0536 82.0939 -68005.8627 -309.5612 0.0000 0.0000 21952.3537 -27217.1902 310.2198 -49169.5439 -27045.9287 311.2604 756.9657 764.6190 312122.9690 -7.3702 -7.8675 PRESSURE: 42438000 702.209 172.33 -173.866 172.33 640.528 33.8028 -173.866 33.8028 -484.036 GPRESSURE: 42438000 683.186 405.134 -150.205 179.826 712.947 28.981 -349.621 14.0476 -369.281 PRESSAVG: 42438000 42.2539 29.4001 35.5051 29.4001 17.7449 -16.7327 35.5051 -16.7327 2.81343 GPRESSAVG: 42438000 43.7427 29.6246 34.2427 26.9165 18.5898 -16.7685 35.165 -18.9024 1.97338 TIMING: 42438000 CPU: 12939, 0.00847582/step Wall: 12939, 0.00847582/step, 17.8039 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42438000 1869.1360 10437.4383 6851.9185 77.4705 -67882.8719 -441.3772 0.0000 0.0000 22163.4893 -26924.7965 313.2035 -49088.2858 -26753.1507 311.3496 286.2335 342.2838 310352.6077 20.9374 21.4353 PRESSURE: 42438500 -312.132 140.892 -327.605 140.892 -489.146 213.309 -327.605 213.309 -105.213 GPRESSURE: 42438500 -349.565 100.477 -288.839 282.781 -489.771 148.839 -202.213 -137.531 29.9329 PRESSAVG: 42438500 40.777 -10.0195 -5.1136 -10.0195 -38.6949 -44.626 -5.1136 -44.626 -32.2389 GPRESSAVG: 42438500 41.3682 -12.0687 -2.82923 -9.98888 -39.0254 -44.3495 -6.10146 -42.4275 -32.0693 TIMING: 42438500 CPU: 12943.2, 0.00840133/step Wall: 12943.2, 0.00840133/step, 17.6463 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42438500 1906.4280 10319.8430 6873.3167 82.7608 -67485.4371 -612.3559 0.0000 0.0000 22051.4353 -26864.0092 311.6200 -48915.4445 -26689.8657 312.4121 -302.1636 -269.8010 312335.2699 -10.0523 -9.9088 LDB: ============= START OF LOAD BALANCING ============== 12947.1 LDB: ============== END OF LOAD BALANCING =============== 12947.1 LDB: =============== DONE WITH MIGRATION ================ 12947.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12947.5 LDB: Largest compute 134 load 0.040796 is 13.8% of average load 0.295940 LDB: Average compute 0.010232 is 3.5% of average load 0.295940 LDB: TIME 12947.5 LOAD: AVG 0.29594 MAX 0.31989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.01 MB LDB: TIME 12947.5 LOAD: AVG 0.29594 MAX 0.31989 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: TIME 12947.5 LOAD: AVG 0.29594 MAX 0.31168 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3833.01 MB LDB: ============== END OF LOAD BALANCING =============== 12947.5 LDB: =============== DONE WITH MIGRATION ================ 12947.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42439000 -286.365 484.989 -314.708 484.989 -599.639 -36.6267 -314.708 -36.6267 -392.055 GPRESSURE: 42439000 -343.726 180.312 -413.652 359.179 -540.773 -135.503 -483.018 -93.227 -305.162 PRESSAVG: 42439000 17.0601 42.9785 85.6847 42.9785 -49.7846 -5.46782 85.6847 -5.46782 35.4873 GPRESSAVG: 42439000 16.5427 43.5374 86.2256 42.9228 -49.3541 -4.32374 86.2821 -6.62868 36.4994 TIMING: 42439000 CPU: 12947.4, 0.0084606/step Wall: 12947.4, 0.0084606/step, 17.7696 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42439000 1889.8424 10366.8932 6863.6824 79.9372 -67678.9844 -772.3013 0.0000 0.0000 22055.9979 -27194.9326 311.6844 -49250.9305 -27018.1077 311.8566 -426.0197 -396.5533 310975.6070 0.9209 1.2293 PRESSURE: 42439500 99.9 240.096 -151.02 240.096 592.687 -76.7532 -151.02 -76.7532 -255.076 GPRESSURE: 42439500 18.0539 387.18 -193.525 246.408 586.391 -186.883 -77.8345 -7.85838 -126.295 PRESSAVG: 42439500 55.3968 56.2161 12.5837 56.2161 38.0035 14.4918 12.5837 14.4918 -14.5413 GPRESSAVG: 42439500 56.5037 54.9048 12.1839 57.0526 36.6635 14.5432 11.3303 14.8101 -13.074 TIMING: 42439500 CPU: 12951.6, 0.00838771/step Wall: 12951.6, 0.00838771/step, 17.6154 hours remaining, 3833.011719 MB of memory in use. ENERGY: 42439500 1847.2871 10305.1945 6878.2161 79.7160 -67777.8659 -530.4198 0.0000 0.0000 22142.5435 -27055.3285 312.9075 -49197.8720 -26878.9777 310.4818 145.8369 159.3831 312356.4630 26.2863 26.6977 WRITING COORDINATES TO DCD FILE AT STEP 42440000 WRITING COORDINATES TO RESTART FILE AT STEP 42440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42440000 -100.164 47.5791 192.142 47.5791 -475.262 190.645 192.142 190.645 148.901 GPRESSURE: 42440000 -118.763 2.13018 40.6018 203.168 -166.805 12.6107 256.336 301.725 -48.4425 PRESSAVG: 42440000 52.3695 48.0884 -39.9291 48.0884 -47.0705 -24.6432 -39.9291 -24.6432 -32.607 GPRESSAVG: 42440000 53.5488 47.7134 -39.6547 48.502 -47.3125 -26.3606 -39.2714 -25.54 -33.6798 TIMING: 42440000 CPU: 12955.9, 0.00846477/step Wall: 12955.9, 0.00846477/step, 17.776 hours remaining, 3839.011719 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: 42440000 1919.6289 10427.7051 6846.5223 90.2720 -67566.7201 -753.1783 0.0000 0.0000 21838.5254 -27197.2447 308.6112 -49035.7701 -27025.0599 311.4666 -142.1751 -111.3368 310802.8036 -9.1027 -9.1478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42440000 LDB: ============= START OF LOAD BALANCING ============== 12960.7 LDB: ============== END OF LOAD BALANCING =============== 12960.7 LDB: =============== DONE WITH MIGRATION ================ 12960.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12961 LDB: Largest compute 952 load 0.042161 is 14.2% of average load 0.295980 LDB: Average compute 0.010217 is 3.5% of average load 0.295980 LDB: TIME 12961 LOAD: AVG 0.29598 MAX 0.317786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 12961 LOAD: AVG 0.29598 MAX 0.317786 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 12961 LOAD: AVG 0.29598 MAX 0.310971 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 12961 LDB: =============== DONE WITH MIGRATION ================ 12961 Info: useSync: 1 useProxySync: 0 PRESSURE: 42440500 -14.4918 268.922 -199.81 268.922 614.954 -510.45 -199.81 -510.45 -227.157 GPRESSURE: 42440500 53.5907 114.088 -138.33 480.14 430.664 -446.746 -40.3593 -386.242 -58.8224 PRESSAVG: 42440500 31.5712 35.7522 59.194 35.7522 23.9778 -4.13364 59.194 -4.13364 14.4216 GPRESSAVG: 42440500 31.9643 34.9169 60.4118 34.8925 22.7892 -2.55881 58.5207 -2.46143 14.9329 TIMING: 42440500 CPU: 12960.1, 0.00849412/step Wall: 12960.1, 0.00849412/step, 17.8365 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42440500 1893.9733 10456.4964 6863.5215 82.4158 -67732.4679 -686.8165 0.0000 0.0000 21990.7663 -27132.1111 310.7626 -49122.8774 -26960.1551 310.1375 124.4349 141.8109 311472.9439 23.3235 23.2288 PRESSURE: 42441000 -447.737 3.49995 -44.8455 3.49995 -133.079 -340.064 -44.8455 -340.064 42.6892 GPRESSURE: 42441000 -389.407 -109.412 57.4262 79.497 -116.456 -263.929 -52.9038 -481.109 61.2629 PRESSAVG: 42441000 58.8495 59.612 58.6038 59.612 -75.2533 -40.8254 58.6038 -40.8254 -6.09683 GPRESSAVG: 42441000 59.9986 61.6729 58.4981 59.4179 -72.7242 -42.2582 61.5705 -40.9076 -6.13 TIMING: 42441000 CPU: 12964.3, 0.00846904/step Wall: 12964.3, 0.00846904/step, 17.7826 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42441000 1839.1145 10384.3288 6850.3226 84.4698 -67391.6831 -710.4357 0.0000 0.0000 22016.7010 -26927.1822 311.1291 -48943.8831 -26756.4199 310.7240 -179.3757 -148.1999 313511.3779 -7.5002 -6.2852 PRESSURE: 42441500 351.124 285.079 3.50607 285.079 209.949 -90.0203 3.50607 -90.0203 284.767 GPRESSURE: 42441500 272.661 362.365 -63.7103 433.931 337.132 -111.931 118.969 -95.3862 346.965 PRESSAVG: 42441500 8.37238 47.9809 21.2014 47.9809 22.1182 -62.9737 21.2014 -62.9737 -6.8145 GPRESSAVG: 42441500 7.70482 46.6276 20.2013 47.2137 20.7911 -61.9434 21.4858 -63.312 -6.80074 TIMING: 42441500 CPU: 12968.6, 0.00843754/step Wall: 12968.6, 0.00843755/step, 17.7153 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42441500 1890.2984 10380.4230 6857.4294 86.4929 -67579.0567 -611.4872 0.0000 0.0000 21900.0317 -27075.8683 309.4804 -48975.9000 -26909.7661 311.3019 281.9463 318.9196 312072.9620 7.8920 7.2317 LDB: ============= START OF LOAD BALANCING ============== 12974.2 LDB: ============== END OF LOAD BALANCING =============== 12974.2 LDB: =============== DONE WITH MIGRATION ================ 12974.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12974.5 LDB: Largest compute 140 load 0.041026 is 13.9% of average load 0.294697 LDB: Average compute 0.010170 is 3.5% of average load 0.294697 LDB: TIME 12974.5 LOAD: AVG 0.294697 MAX 0.31622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 12974.5 LOAD: AVG 0.294697 MAX 0.31622 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 12974.5 LOAD: AVG 0.294697 MAX 0.310778 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 12974.5 LDB: =============== DONE WITH MIGRATION ================ 12974.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42442000 168.195 67.1894 74.9811 67.1894 186.926 49.4245 74.9811 49.4245 -70.4303 GPRESSURE: 42442000 175.622 -49.0483 191.193 67.5209 340.432 -84.6018 24.373 128.507 -107.099 PRESSAVG: 42442000 -24.3176 34.9433 12.5948 34.9433 34.2917 -36.3708 12.5948 -36.3708 5.57844 GPRESSAVG: 42442000 -24.9205 34.0763 12.8733 35.0299 33.7955 -35.5886 12.8096 -34.2059 5.73857 TIMING: 42442000 CPU: 12972.8, 0.00849892/step Wall: 12972.8, 0.00849892/step, 17.843 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42442000 1828.2260 10361.8872 6866.4350 74.0041 -67784.6851 -392.2486 0.0000 0.0000 21916.5435 -27129.8379 309.7137 -49046.3814 -26959.7084 310.2447 94.8968 136.3186 313158.0673 5.1842 4.8712 PRESSURE: 42442500 454.383 -112.751 446.413 -112.751 162.252 -328.4 446.413 -328.4 268.634 GPRESSURE: 42442500 538.453 -111.673 376.53 -201.924 203.774 -218.874 331.019 -216.853 174.677 PRESSAVG: 42442500 7.53119 106.564 92.7183 106.564 53.1029 -16.9422 92.7183 -16.9422 -10.466 GPRESSAVG: 42442500 8.31561 108.161 93.6474 106.4 53.1851 -15.4176 92.1907 -15.1997 -10.3187 TIMING: 42442500 CPU: 12977, 0.00836957/step Wall: 12977, 0.00836957/step, 17.5703 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42442500 1836.6383 10277.8719 6826.7473 84.8215 -67844.7751 -434.8192 0.0000 0.0000 21886.2370 -27367.2784 309.2855 -49253.5153 -27197.8062 309.9096 295.0898 305.6347 311274.0907 16.7227 17.0607 PRESSURE: 42443000 294.534 303.337 -96.7427 303.337 269.771 39.5736 -96.7427 39.5736 -143.923 GPRESSURE: 42443000 223.14 326.359 -75.1506 58.4157 344.268 332.705 249.234 -83.1723 -35.8459 PRESSAVG: 42443000 1.91595 50.3039 22.4385 50.3039 -12.109 -7.65902 22.4385 -7.65902 9.71348 GPRESSAVG: 42443000 0.909731 51.6741 22.9379 49.7226 -13.9741 -7.80204 22.4022 -5.39415 9.81595 TIMING: 42443000 CPU: 12981.2, 0.00843365/step Wall: 12981.2, 0.00843365/step, 17.7036 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42443000 1917.6516 10343.2817 6827.3588 75.6511 -67899.6669 -528.3811 0.0000 0.0000 21858.5691 -27405.5358 308.8945 -49264.1048 -27221.1616 309.0221 140.1274 177.1873 311550.8848 -0.1599 -1.0828 PRESSURE: 42443500 -206.138 239.795 122.83 239.795 114.714 127.969 122.83 127.969 630.44 GPRESSURE: 42443500 -179.948 59.1538 126.521 68.2615 172.839 225.124 150.669 245.414 583.952 PRESSAVG: 42443500 25.4242 119.754 33.8424 119.754 -37.9979 -21.6431 33.8424 -21.6431 13.6722 GPRESSAVG: 42443500 24.0526 119.189 35.8275 119.964 -36.8813 -22.5331 34.9665 -21.5441 12.5854 TIMING: 42443500 CPU: 12985.5, 0.00852684/step Wall: 12985.5, 0.00852684/step, 17.8981 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42443500 1827.8222 10329.1128 6950.9114 86.5627 -67866.3512 -462.0354 0.0000 0.0000 21853.9301 -27280.0476 308.8289 -49133.9776 -27113.9969 309.5371 179.6719 192.2810 311865.7230 0.3662 -0.0811 LDB: ============= START OF LOAD BALANCING ============== 12987.7 LDB: ============== END OF LOAD BALANCING =============== 12987.7 LDB: =============== DONE WITH MIGRATION ================ 12987.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12988.1 LDB: Largest compute 952 load 0.043859 is 14.5% of average load 0.302374 LDB: Average compute 0.010195 is 3.4% of average load 0.302374 LDB: TIME 12988.1 LOAD: AVG 0.302374 MAX 0.3434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 12988.1 LOAD: AVG 0.302374 MAX 0.3434 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 12988.1 LOAD: AVG 0.302374 MAX 0.318939 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 12988.1 LDB: =============== DONE WITH MIGRATION ================ 12988.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42444000 298.877 334.762 -306.49 334.762 46.3743 -148.243 -306.49 -148.243 282.144 GPRESSURE: 42444000 162.986 315.278 -306.241 300.473 160.406 11.6189 -0.293193 -140.232 351.656 PRESSAVG: 42444000 3.20409 78.0706 5.60014 78.0706 -2.60571 -17.8695 5.60014 -17.8695 -11.0315 GPRESSAVG: 42444000 3.94621 79.7905 4.05028 76.1712 -4.56153 -17.7101 5.39948 -17.6653 -11.2209 TIMING: 42444000 CPU: 12989.7, 0.00854459/step Wall: 12989.7, 0.00854459/step, 17.9342 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42444000 1855.1051 10139.7784 6890.8559 78.1031 -68045.0625 -334.9047 0.0000 0.0000 22014.8690 -27401.2557 311.1032 -49416.1247 -27227.1816 309.3406 209.1318 225.0161 310939.6896 -3.4777 -3.9454 PRESSURE: 42444500 -7.22741 117.947 58.724 117.947 -22.3922 242.755 58.724 242.755 31.1111 GPRESSURE: 42444500 23.7012 284.628 188.997 161.387 -119.969 147.476 -121.042 43.0209 163.525 PRESSAVG: 42444500 12.1939 68.5927 8.55624 68.5927 -42.7098 -19.8603 8.55624 -19.8603 -12.9024 GPRESSAVG: 42444500 11.4738 68.5589 8.35824 66.9307 -43.8954 -18.4812 8.40754 -21.8223 -13.8714 TIMING: 42444500 CPU: 12994, 0.00847609/step Wall: 12994, 0.00847609/step, 17.7892 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42444500 1849.1956 10253.6354 6912.0619 89.1563 -67928.6530 -414.8908 0.0000 0.0000 22067.6091 -27171.8855 311.8485 -49239.4946 -27000.8249 309.6449 0.4972 22.4193 313207.6070 -14.4728 -15.4310 WRITING COORDINATES TO DCD FILE AT STEP 42445000 WRITING COORDINATES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42445000 385.079 -37.926 -295.311 -37.926 46.6967 -56.247 -295.311 -56.247 827.138 GPRESSURE: 42445000 486.152 95.7374 -382.118 -185.602 124.544 -138.364 -452.636 -136.115 648.987 PRESSAVG: 42445000 41.149 100.29 0.353532 100.29 -15.9371 -65.7399 0.353532 -65.7399 15.0493 GPRESSAVG: 42445000 42.8579 98.6522 -1.37287 103.018 -15.7568 -68.781 1.89532 -65.4489 16.8218 TIMING: 42445000 CPU: 12998.2, 0.00848959/step Wall: 12998.2, 0.00848959/step, 17.8164 hours remaining, 3839.011719 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: 42445000 1862.8267 10327.0315 6816.8479 74.9265 -67808.1711 -497.8906 0.0000 0.0000 21756.6897 -27467.7395 307.4548 -49224.4292 -27294.4947 309.9316 419.6379 419.8944 311136.8998 13.4204 14.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42445000 LDB: ============= START OF LOAD BALANCING ============== 13001.4 LDB: ============== END OF LOAD BALANCING =============== 13001.4 LDB: =============== DONE WITH MIGRATION ================ 13001.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13001.7 LDB: Largest compute 128 load 0.040047 is 13.5% of average load 0.296140 LDB: Average compute 0.010215 is 3.4% of average load 0.296140 LDB: TIME 13001.7 LOAD: AVG 0.29614 MAX 0.324727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13001.7 LOAD: AVG 0.29614 MAX 0.324727 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13001.7 LOAD: AVG 0.29614 MAX 0.312057 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13001.7 LDB: =============== DONE WITH MIGRATION ================ 13001.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42445500 -448.278 366.894 -122.355 366.894 22.3663 520.083 -122.355 520.083 -308.737 GPRESSURE: 42445500 -522.289 389.075 -57.9061 254.111 102.741 306.357 -72.0397 398.883 -206.199 PRESSAVG: 42445500 -46.2023 118.325 -38.9555 118.325 26.8339 -19.6967 -38.9555 -19.6967 15.7893 GPRESSAVG: 42445500 -46.0947 120.807 -38.6307 116.577 27.4889 -16.1832 -34.8846 -20.1176 16.8382 TIMING: 42445500 CPU: 13002.5, 0.00856492/step Wall: 13002.5, 0.00856492/step, 17.9732 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42445500 1832.6267 10288.2773 6866.8771 73.4292 -67787.7485 -675.5840 0.0000 0.0000 21896.5944 -27505.5278 309.4318 -49402.1222 -27334.6411 309.6239 -244.8830 -208.5823 310625.1752 -1.1930 -0.5892 PRESSURE: 42446000 250.832 -472.704 -102.938 -472.704 -31.1937 150.288 -102.938 150.288 -206.035 GPRESSURE: 42446000 311.621 -271.883 -69.2076 -432.173 -121.035 112.66 -65.6889 318.091 -144.614 PRESSAVG: 42446000 -8.35751 98.4415 6.41601 98.4415 16.42 -23.0305 6.41601 -23.0305 25.5501 GPRESSAVG: 42446000 -7.22837 97.3727 4.78821 100.323 17.4346 -24.07 7.02561 -22.0833 24.891 TIMING: 42446000 CPU: 13006.7, 0.008435/step Wall: 13006.7, 0.008435/step, 17.6994 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42446000 1892.7307 10409.0096 6921.7353 82.8809 -67403.6049 -748.5358 0.0000 0.0000 21870.5714 -26975.2128 309.0641 -48845.7842 -26798.6759 310.2908 4.5346 15.3238 312084.8683 11.2042 11.6991 PRESSURE: 42446500 -53.2417 -322.302 -107.587 -322.302 447.4 186.947 -107.587 186.947 603.42 GPRESSURE: 42446500 4.16562 -84.2916 -237.169 -300.507 559.994 93.8977 -180.67 65.6181 540.371 PRESSAVG: 42446500 28.3126 102.151 29.4472 102.151 -42.7543 19.5186 29.4472 19.5186 4.84557 GPRESSAVG: 42446500 26.1163 104.336 27.4454 101.866 -42.9577 19.576 27.7819 19.403 3.60642 TIMING: 42446500 CPU: 13011, 0.00849917/step Wall: 13011, 0.00849917/step, 17.8329 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42446500 1866.1667 10498.6794 6901.8415 97.6899 -67882.0344 -458.6409 0.0000 0.0000 21998.3555 -26977.9422 310.8699 -48976.2978 -26815.8016 310.9071 332.5259 368.1771 311235.5841 -3.1987 -4.4117 LDB: ============= START OF LOAD BALANCING ============== 13014.9 LDB: ============== END OF LOAD BALANCING =============== 13014.9 LDB: =============== DONE WITH MIGRATION ================ 13014.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13015.3 LDB: Largest compute 140 load 0.040904 is 13.8% of average load 0.295414 LDB: Average compute 0.010203 is 3.5% of average load 0.295414 LDB: TIME 13015.3 LOAD: AVG 0.295414 MAX 0.317486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13015.3 LOAD: AVG 0.295414 MAX 0.317486 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13015.3 LOAD: AVG 0.295414 MAX 0.311592 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13015.3 LDB: =============== DONE WITH MIGRATION ================ 13015.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42447000 44.2382 -160.037 -220.689 -160.037 -95.5702 -42.9655 -220.689 -42.9655 16.3619 GPRESSURE: 42447000 4.74235 12.5494 -282.405 -200.62 -58.0597 -230.849 -98.4357 -9.6928 121.882 PRESSAVG: 42447000 55.6752 74.7071 -28.334 74.7071 -20.4853 -78.4 -28.334 -78.4 25.0778 GPRESSAVG: 42447000 57.5735 74.4179 -26.7059 76.8459 -22.3118 -78.0181 -29.3173 -77.1555 25.4678 TIMING: 42447000 CPU: 13015.2, 0.00850848/step Wall: 13015.2, 0.00850848/step, 17.8513 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42447000 1846.4647 10332.8814 6851.8185 91.0403 -67823.7707 -565.6958 0.0000 0.0000 21977.1083 -27290.1534 310.5696 -49267.2617 -27115.1834 310.8734 -11.6567 22.8550 311723.4437 20.0893 20.2432 PRESSURE: 42447500 284.488 401.099 193.85 401.099 113.727 -123.508 193.85 -123.508 11.7106 GPRESSURE: 42447500 78.9342 434.114 265.239 390.511 317.497 -179.959 214.865 5.53844 77.0342 PRESSAVG: 42447500 -11.4668 59.9051 2.23814 59.9051 81.2857 -39.6962 2.23814 -39.6962 -2.48235 GPRESSAVG: 42447500 -11.3437 58.7438 -0.61752 60.0224 82.8868 -37.8849 4.22145 -40.095 -3.06153 TIMING: 42447500 CPU: 13019.5, 0.00853816/step Wall: 13019.5, 0.00853816/step, 17.9124 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42447500 1846.3006 10435.1368 6861.2443 74.1660 -67844.5417 -552.2666 0.0000 0.0000 22022.4770 -27157.4835 311.2107 -49179.9606 -26984.1980 310.5622 136.6419 157.8216 312355.9351 22.4455 22.8272 PRESSURE: 42448000 32.9527 -422.362 227.024 -422.362 -541.482 206.193 227.024 206.193 -446.859 GPRESSURE: 42448000 20.3806 -121.942 307.109 -580.068 -569.346 220.822 80.208 313.42 -396.597 PRESSAVG: 42448000 -25.7818 105.717 66.8518 105.717 39.8151 52.665 66.8518 52.665 4.05364 GPRESSAVG: 42448000 -21.4244 109.919 67.8289 102.827 37.7774 52.22 67.0929 54.2557 5.19864 TIMING: 42448000 CPU: 13023.7, 0.00846216/step Wall: 13023.7, 0.00846216/step, 17.7517 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42448000 1872.4509 10311.1593 6830.8899 86.1152 -67808.4526 -552.5918 0.0000 0.0000 21939.6428 -27320.7863 310.0402 -49260.4291 -27157.0076 309.7377 -318.4627 -315.1874 311983.5822 6.0290 7.1839 LDB: ============= START OF LOAD BALANCING ============== 13028.5 LDB: ============== END OF LOAD BALANCING =============== 13028.5 LDB: =============== DONE WITH MIGRATION ================ 13028.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13028.8 LDB: Largest compute 140 load 0.040763 is 13.7% of average load 0.297522 LDB: Average compute 0.010224 is 3.4% of average load 0.297522 LDB: TIME 13028.9 LOAD: AVG 0.297522 MAX 0.33043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13028.9 LOAD: AVG 0.297522 MAX 0.33043 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13028.9 LOAD: AVG 0.297522 MAX 0.31363 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13028.9 LDB: =============== DONE WITH MIGRATION ================ 13028.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42448500 399.793 139.391 -20.0903 139.391 -70.1687 81.2068 -20.0903 81.2068 95.3131 GPRESSURE: 42448500 482.742 169.118 -9.73225 28.1238 -45.9462 161.765 45.8443 134.716 127.004 PRESSAVG: 42448500 62.9135 44.1195 54.9877 44.1195 -23.0045 25.0378 54.9877 25.0378 9.77011 GPRESSAVG: 42448500 64.8306 41.9322 54.3217 45.1704 -22.9092 26.5861 54.6654 24.0456 9.96432 TIMING: 42448500 CPU: 13028, 0.00847533/step Wall: 13028, 0.00847533/step, 17.7782 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42448500 1838.6128 10314.1326 6807.4064 75.1279 -67897.4477 -516.2671 0.0000 0.0000 21751.9196 -27626.5155 307.3874 -49378.4351 -27449.1976 309.3026 141.6457 187.9332 311180.2743 16.5597 17.2952 PRESSURE: 42449000 -18.7655 -340.806 204.747 -340.806 386.308 -43.458 204.747 -43.458 482.673 GPRESSURE: 42449000 -27.1523 -185.501 247.627 -21.3244 338.986 -86.1569 163.985 -63.3879 526.81 PRESSAVG: 42449000 -18.9567 103.224 49.332 103.224 -30.7091 37.6428 49.332 37.6428 15.2454 GPRESSAVG: 42449000 -18.2916 104.901 49.4017 105.567 -31.5967 38.3448 47.5543 37.3488 15.9024 TIMING: 42449000 CPU: 13032.2, 0.00848376/step Wall: 13032.2, 0.00848376/step, 17.7947 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42449000 1853.5410 10283.3424 6876.8263 78.7617 -67896.0484 -630.2151 0.0000 0.0000 22082.0487 -27351.7433 312.0526 -49433.7920 -27179.6324 308.7206 283.4051 279.5480 309032.8585 -11.4735 -11.3286 PRESSURE: 42449500 392.061 65.0406 -51.0432 65.0406 -375.752 266.802 -51.0432 266.802 296.624 GPRESSURE: 42449500 500.29 38.5585 -80.5383 -110.847 -354.485 252.807 -38.8809 184.231 253.716 PRESSAVG: 42449500 22.9984 49.9909 37.2785 49.9909 1.91473 44.6416 37.2785 44.6416 4.12301 GPRESSAVG: 42449500 24.3282 50.7675 36.8548 49.877 3.025 43.0583 39.0393 47.0436 3.01652 TIMING: 42449500 CPU: 13036.5, 0.00850111/step Wall: 13036.5, 0.0085011/step, 17.8299 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42449500 1887.0227 10218.7597 6840.3069 87.6839 -67954.4234 -466.8592 0.0000 0.0000 21844.6772 -27542.8323 308.6982 -49387.5095 -27383.8286 308.8427 104.3111 133.1738 311794.4272 9.6787 10.1232 LDB: ============= START OF LOAD BALANCING ============== 13042.1 LDB: ============== END OF LOAD BALANCING =============== 13042.1 LDB: =============== DONE WITH MIGRATION ================ 13042.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13042.4 LDB: Largest compute 952 load 0.042024 is 14.2% of average load 0.295598 LDB: Average compute 0.010214 is 3.5% of average load 0.295598 LDB: TIME 13042.4 LOAD: AVG 0.295598 MAX 0.318428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13042.4 LOAD: AVG 0.295598 MAX 0.318428 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13042.4 LOAD: AVG 0.295598 MAX 0.311701 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13042.4 LDB: =============== DONE WITH MIGRATION ================ 13042.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42450000 WRITING COORDINATES TO RESTART FILE AT STEP 42450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42450000 -89.9566 60.2388 186.019 60.2388 147.61 330.885 186.019 330.885 760.592 GPRESSURE: 42450000 -42.6078 -37.7965 159.951 -206.215 99.1864 315.964 80.9726 243.997 809.181 PRESSAVG: 42450000 -5.12866 27.3789 -39.3748 27.3789 13.2079 51.7869 -39.3748 51.7869 9.18256 GPRESSAVG: 42450000 -5.32078 26.6516 -38.0752 28.6259 11.2203 52.8344 -41.3327 50.2496 9.83686 TIMING: 42450000 CPU: 13040.7, 0.00847182/step Wall: 13040.7, 0.00847183/step, 17.7673 hours remaining, 3839.011719 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: 42450000 1882.9484 10335.0905 6876.3298 72.2088 -67878.2217 -640.0343 0.0000 0.0000 21845.3073 -27506.3712 308.7071 -49351.6785 -27337.9244 309.1238 272.7484 288.5866 310931.3612 5.7539 5.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42450000 PRESSURE: 42450500 -557.107 600.635 -383.314 600.635 -62.6435 36.28 -383.314 36.28 153.299 GPRESSURE: 42450500 -518.615 583.013 -304.191 483.016 42.4665 32.4271 -347.247 229.17 -25.7933 PRESSAVG: 42450500 -26.2437 41.4005 -26.6291 41.4005 49.9036 21.9589 -26.6291 21.9589 -21.1141 GPRESSAVG: 42450500 -26.5533 43.8751 -27.1093 40.6616 50.2975 21.471 -27.1896 20.6676 -20.4391 TIMING: 42450500 CPU: 13044.9, 0.00848527/step Wall: 13044.9, 0.00848527/step, 17.7943 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42450500 1814.4319 10433.9388 6898.7057 81.7937 -67961.5202 -584.1105 0.0000 0.0000 21901.5102 -27415.2504 309.5013 -49316.7606 -27242.4768 309.8346 -155.4841 -167.3140 310630.3522 0.8486 1.1017 PRESSURE: 42451000 -8.12481 34.5866 -71.918 34.5866 109.309 25.3036 -71.918 25.3036 60.0391 GPRESSURE: 42451000 -209.553 66.2201 -139.942 16.3465 250.322 87.1395 -53.3739 110.77 82.2949 PRESSAVG: 42451000 -35.5428 19.2539 -38.5381 19.2539 35.4247 59.5305 -38.5381 59.5305 -3.81133 GPRESSAVG: 42451000 -36.7816 19.9367 -37.3734 17.3495 37.8723 62.1504 -37.2204 60.6351 -4.27089 TIMING: 42451000 CPU: 13049.2, 0.00843974/step Wall: 13049.2, 0.00843974/step, 17.6977 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42451000 1888.8439 10476.0272 6873.9891 81.5078 -68023.0195 -521.1489 0.0000 0.0000 22054.0060 -27169.7943 311.6563 -49223.8003 -27008.6064 309.9515 53.7411 41.0212 310544.4086 -1.3098 -1.0601 PRESSURE: 42451500 -411.38 24.4427 277.797 24.4427 169.684 367.745 277.797 367.745 -700.589 GPRESSURE: 42451500 -564.99 127.205 148.352 -55.9678 176.597 311.871 146.63 423.196 -554.609 PRESSAVG: 42451500 -9.52824 55.0292 -66.1151 55.0292 -5.19513 40.6211 -66.1151 40.6211 1.67454 GPRESSAVG: 42451500 -8.66542 53.5565 -66.1081 55.8072 -6.9169 38.8928 -66.9045 41.5056 2.8431 TIMING: 42451500 CPU: 13053.4, 0.00841959/step Wall: 13053.4, 0.00841959/step, 17.6542 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42451500 1913.7406 10419.4220 6880.5991 78.3075 -67797.6628 -648.4937 0.0000 0.0000 22120.3216 -27033.7657 312.5934 -49154.0873 -26856.2278 311.0922 -314.0951 -314.3340 311004.1017 -4.3496 -4.2464 LDB: ============= START OF LOAD BALANCING ============== 13055.6 LDB: ============== END OF LOAD BALANCING =============== 13055.6 LDB: =============== DONE WITH MIGRATION ================ 13055.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13056 LDB: Largest compute 138 load 0.039276 is 13.0% of average load 0.301073 LDB: Average compute 0.010244 is 3.4% of average load 0.301073 LDB: TIME 13056 LOAD: AVG 0.301073 MAX 0.331809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13056 LOAD: AVG 0.301073 MAX 0.331809 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13056 LOAD: AVG 0.301073 MAX 0.317279 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13056 LDB: =============== DONE WITH MIGRATION ================ 13056 Info: useSync: 1 useProxySync: 0 PRESSURE: 42452000 723.597 -416.425 202.889 -416.425 489.997 84.8481 202.889 84.8481 619.528 GPRESSURE: 42452000 574.635 -240.731 273.297 -313.91 674.583 -1.3148 199.846 130.007 602.412 PRESSAVG: 42452000 -1.3382 74.777 -56.2633 74.777 -2.62989 18.0845 -56.2633 18.0845 10.1429 GPRESSAVG: 42452000 -0.655093 75.3548 -55.6142 75.7201 -0.432867 16.415 -56.0217 17.8228 8.52911 TIMING: 42452000 CPU: 13057.6, 0.00848812/step Wall: 13057.6, 0.00848812/step, 17.7968 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42452000 1818.1591 10524.1007 6892.7516 81.7372 -67969.8637 -554.2711 0.0000 0.0000 21946.0300 -27261.3561 310.1304 -49207.3862 -27093.3113 310.5770 611.0404 617.2100 310086.0042 2.0583 2.4804 PRESSURE: 42452500 -658.022 57.882 114.172 57.882 -117.006 166.178 114.172 166.178 -374.497 GPRESSURE: 42452500 -638.861 70.6417 148.324 -67.3924 -81.6429 57.3009 414.564 193.736 -467.154 PRESSAVG: 42452500 -3.66704 9.83249 9.49299 9.83249 47.2425 -6.10076 9.49299 -6.10076 11.1511 GPRESSAVG: 42452500 -4.79392 10.4546 9.72611 8.07316 46.2794 -4.47055 9.75868 -6.13432 10.0933 TIMING: 42452500 CPU: 13061.9, 0.00851448/step Wall: 13061.9, 0.00851448/step, 17.8508 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42452500 1885.5162 10412.1344 6904.3762 75.1248 -67617.7906 -764.5218 0.0000 0.0000 21966.0299 -27139.1308 310.4131 -49105.1607 -26968.1558 310.6700 -383.1751 -395.8857 310802.3688 18.2422 17.1929 PRESSURE: 42453000 -524.757 -104.85 353.41 -104.85 -399 116.654 353.41 116.654 -291.374 GPRESSURE: 42453000 -476.843 -129.107 466.875 -309.448 -405.548 178.569 382.216 271.241 -302.519 PRESSAVG: 42453000 -7.67729 33.1578 -12.3314 33.1578 9.29232 82.9176 -12.3314 82.9176 -23.5318 GPRESSAVG: 42453000 -6.36331 30.7661 -11.1734 33.0856 8.84239 85.198 -12.4891 81.8853 -24.3596 TIMING: 42453000 CPU: 13066.1, 0.00850949/step Wall: 13066.1, 0.00850949/step, 17.8392 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42453000 1853.9655 10415.7209 6865.4549 82.5562 -67578.8867 -791.2812 0.0000 0.0000 22005.5994 -27146.8711 310.9722 -49152.4705 -26977.3240 310.4601 -405.0435 -394.9697 311673.0159 -7.3056 -7.2935 LDB: ============= START OF LOAD BALANCING ============== 13069.2 LDB: ============== END OF LOAD BALANCING =============== 13069.2 LDB: =============== DONE WITH MIGRATION ================ 13069.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13069.6 LDB: Largest compute 140 load 0.039343 is 13.3% of average load 0.295523 LDB: Average compute 0.010201 is 3.5% of average load 0.295523 LDB: TIME 13069.6 LOAD: AVG 0.295523 MAX 0.32024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13069.6 LOAD: AVG 0.295523 MAX 0.32024 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13069.6 LOAD: AVG 0.295523 MAX 0.311102 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13069.6 LDB: =============== DONE WITH MIGRATION ================ 13069.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42453500 68.3614 -306.821 59.8382 -306.821 -133.403 542.212 59.8382 542.212 662.091 GPRESSURE: 42453500 -106.429 -313.914 -175.032 -96.5123 -21.175 287.934 23.2586 567.014 732.283 PRESSAVG: 42453500 -12.26 0.618963 -17.1792 0.618963 57.7693 34.4707 -17.1792 34.4707 -17.4085 GPRESSAVG: 42453500 -13.9365 -1.96179 -17.7479 1.37122 58.8824 34.1273 -18.3531 34.3546 -17.7457 TIMING: 42453500 CPU: 13070.4, 0.00851337/step Wall: 13070.4, 0.00851337/step, 17.8462 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42453500 1887.2370 10470.2403 6876.4038 82.0436 -67997.4408 -380.0460 0.0000 0.0000 22047.6670 -27013.8950 311.5667 -49061.5620 -26843.8658 310.9246 199.0162 201.5596 311669.3140 9.3669 9.0667 PRESSURE: 42454000 -29.3413 132.524 120.221 132.524 141.529 -90.9505 120.221 -90.9505 -465.523 GPRESSURE: 42454000 -227.834 257.716 -56.3956 140.391 286.625 -6.78609 182.094 -31.229 -364.851 PRESSAVG: 42454000 -10.5297 40.794 -32.6038 40.794 21.6022 -9.97306 -32.6038 -9.97306 -4.60351 GPRESSAVG: 42454000 -9.57551 42.2768 -32.7386 40.9983 21.5486 -11.0694 -32.678 -9.15798 -5.02916 TIMING: 42454000 CPU: 13074.6, 0.008407/step Wall: 13074.6, 0.008407/step, 17.622 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42454000 1867.1667 10467.8824 6919.5945 79.7493 -67809.5012 -555.2889 0.0000 0.0000 21981.2263 -27049.1709 310.6278 -49030.3972 -26883.8160 310.6761 -117.7783 -102.0201 312592.9897 2.1563 2.3146 PRESSURE: 42454500 -213.386 -45.0383 270.692 -45.0383 142.199 -140.252 270.692 -140.252 -152.924 GPRESSURE: 42454500 -244.491 -32.1608 455.699 116.694 199.485 -121.696 121.836 -42.6984 -45.2727 PRESSAVG: 42454500 76.6918 41.5596 8.81859 41.5596 -30.4391 -48.3584 8.81859 -48.3584 -19.0831 GPRESSAVG: 42454500 76.7604 43.1981 7.79364 41.8885 -32.0356 -47.553 8.16281 -46.5723 -19.784 TIMING: 42454500 CPU: 13078.8, 0.00845336/step Wall: 13078.8, 0.00845336/step, 17.718 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42454500 1913.4055 10362.9821 6892.0131 89.1592 -67616.4570 -672.4029 0.0000 0.0000 21958.5300 -27072.7700 310.3071 -49031.3000 -26896.3661 310.7162 -74.7034 -30.0930 310550.9631 9.0565 8.3136 LDB: ============= START OF LOAD BALANCING ============== 13082.8 LDB: ============== END OF LOAD BALANCING =============== 13082.8 LDB: =============== DONE WITH MIGRATION ================ 13082.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13083.1 LDB: Largest compute 952 load 0.040026 is 13.5% of average load 0.295766 LDB: Average compute 0.010219 is 3.5% of average load 0.295766 LDB: TIME 13083.1 LOAD: AVG 0.295766 MAX 0.315447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13083.1 LOAD: AVG 0.295766 MAX 0.315447 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13083.1 LOAD: AVG 0.295766 MAX 0.31188 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13083.1 LDB: =============== DONE WITH MIGRATION ================ 13083.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42455000 1.83771 12.6166 238.75 12.6166 50.3144 -202.84 238.75 -202.84 214.12 GPRESSURE: 42455000 -37.777 -124.11 151.547 9.97047 155.208 -91.7339 429.612 -131.634 169.853 PRESSAVG: 42455000 -4.15513 -12.5874 -13.1121 -12.5874 12.3319 -5.89809 -13.1121 -5.89809 11.8907 GPRESSAVG: 42455000 -3.06657 -15.6549 -10.5826 -11.2623 12.3187 -7.19203 -13.6423 -6.4366 11.3804 TIMING: 42455000 CPU: 13083.1, 0.0084941/step Wall: 13083.1, 0.0084941/step, 17.8022 hours remaining, 3839.011719 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: 42455000 1887.8854 10426.6094 6917.2070 89.9295 -67780.0745 -601.9152 0.0000 0.0000 21977.9990 -27082.3594 310.5822 -49060.3584 -26916.2942 311.6970 88.7574 95.7613 311020.8336 6.6892 6.8775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42455000 WRITING COORDINATES TO DCD FILE AT STEP 42455000 WRITING COORDINATES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42455500 -286.925 120.507 -505.34 120.507 539.31 422.809 -505.34 422.809 66.3044 GPRESSURE: 42455500 -67.7771 -14.2761 -187.489 145.607 490.586 254.94 -361.353 368.361 -91.0343 PRESSAVG: 42455500 -76.9873 66.0425 -16.9725 66.0425 3.70307 1.04065 -16.9725 1.04065 12.9322 GPRESSAVG: 42455500 -77.5304 67.4364 -17.4339 66.7552 5.07481 0.401445 -16.3986 0.685735 12.788 TIMING: 42455500 CPU: 13087.3, 0.00851593/step Wall: 13087.3, 0.00851593/step, 17.8468 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42455500 1851.4646 10320.4961 6894.3543 69.5816 -67714.9315 -620.2138 0.0000 0.0000 22218.5562 -26980.6925 313.9816 -49199.2487 -26802.8502 312.0307 106.2298 110.5916 310020.3762 -20.1173 -19.8892 PRESSURE: 42456000 -196.513 223.348 50.6097 223.348 -951.636 25.1062 50.6097 25.1062 -38.566 GPRESSURE: 42456000 -198.611 249.444 107.529 148.8 -1004.57 -129.888 98.4931 -25.4086 98.9459 PRESSAVG: 42456000 91.7969 18.1577 -26.709 18.1577 -53.5479 2.53598 -26.709 2.53598 4.84477 GPRESSAVG: 42456000 90.4461 16.9553 -24.8203 19.9385 -52.7407 1.62068 -26.2355 3.16661 6.92512 TIMING: 42456000 CPU: 13091.6, 0.00848544/step Wall: 13091.6, 0.00848544/step, 17.7817 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42456000 1903.2854 10491.7989 6879.9351 73.2840 -67319.4495 -677.8157 0.0000 0.0000 21988.2191 -26660.7426 310.7266 -48648.9617 -26491.1502 312.5171 -395.5718 -368.0789 312964.3915 14.3646 14.8768 LDB: ============= START OF LOAD BALANCING ============== 13096.3 LDB: ============== END OF LOAD BALANCING =============== 13096.3 LDB: =============== DONE WITH MIGRATION ================ 13096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13096.7 LDB: Largest compute 3055 load 0.039052 is 13.2% of average load 0.294929 LDB: Average compute 0.010166 is 3.4% of average load 0.294929 LDB: TIME 13096.7 LOAD: AVG 0.294929 MAX 0.317612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13096.7 LOAD: AVG 0.294929 MAX 0.317612 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13096.7 LOAD: AVG 0.294929 MAX 0.310707 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13096.7 LDB: =============== DONE WITH MIGRATION ================ 13096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42456500 -178.633 -165.984 143.808 -165.984 77.4551 276.773 143.808 276.773 -862.153 GPRESSURE: 42456500 -211.114 -56.1751 254.524 -33.7106 60.0953 223.742 63.683 257.792 -768.086 PRESSAVG: 42456500 0.125112 46.7541 -24.2766 46.7541 -56.5655 0.607411 -24.2766 0.607411 -23.6158 GPRESSAVG: 42456500 -0.836269 49.0557 -24.2822 46.9842 -55.7392 1.32795 -22.9675 1.73936 -25.6904 TIMING: 42456500 CPU: 13095.8, 0.00845147/step Wall: 13095.8, 0.00845147/step, 17.7093 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42456500 1863.3616 10333.3202 6859.6056 89.5263 -67458.9199 -688.7443 0.0000 0.0000 22037.7457 -26964.1048 311.4265 -49001.8504 -26799.2264 310.6582 -321.1102 -306.3681 312746.9834 -26.6854 -27.4220 PRESSURE: 42457000 -12.4011 -109.495 -201.633 -109.495 206.367 -189.779 -201.633 -189.779 -138.272 GPRESSURE: 42457000 -164.924 -48.9232 -169.553 -108.315 252.146 64.591 -249.78 -78.8716 35.2282 PRESSAVG: 42457000 2.70034 -21.837 50.6396 -21.837 61.0352 48.2027 50.6396 48.2027 0.749172 GPRESSAVG: 42457000 3.79881 -21.5997 49.5591 -22.3998 59.3823 48.0236 50.7313 46.8144 1.92912 TIMING: 42457000 CPU: 13100, 0.00843594/step Wall: 13100, 0.00843594/step, 17.6756 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42457000 1876.9084 10296.9386 6809.9105 78.4170 -67568.9384 -579.9433 0.0000 0.0000 21859.5805 -27227.1268 308.9088 -49086.7073 -27066.2382 310.0856 18.5647 40.8166 312747.3817 21.4949 21.7034 PRESSURE: 42457500 -125.67 -32.2582 131.692 -32.2582 66.5951 -94.1554 131.692 -94.1554 -360.538 GPRESSURE: 42457500 -149.857 117.961 165.994 47.9354 71.9515 -35.2344 51.2329 30.9043 -298.133 PRESSAVG: 42457500 37.2834 -6.17793 28.4601 -6.17793 -15.1209 38.0368 28.4601 38.0368 29.3895 GPRESSAVG: 42457500 37.892 -6.49538 29.6284 -2.56727 -17.1561 36.8534 29.6083 39.5905 28.6577 TIMING: 42457500 CPU: 13104.2, 0.00843855/step Wall: 13104.2, 0.00843855/step, 17.6799 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42457500 1874.1829 10372.7255 6840.6427 73.4516 -67511.7804 -668.5022 0.0000 0.0000 21896.9527 -27122.3272 309.4369 -49019.2799 -26947.7232 309.8629 -139.8709 -125.3462 312315.3330 17.1840 16.4646 LDB: ============= START OF LOAD BALANCING ============== 13109.8 LDB: ============== END OF LOAD BALANCING =============== 13109.8 LDB: =============== DONE WITH MIGRATION ================ 13109.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13110.2 LDB: Largest compute 952 load 0.043604 is 14.8% of average load 0.295404 LDB: Average compute 0.010199 is 3.5% of average load 0.295404 LDB: TIME 13110.2 LOAD: AVG 0.295404 MAX 0.323494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13110.2 LOAD: AVG 0.295404 MAX 0.323494 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13110.2 LOAD: AVG 0.295404 MAX 0.311397 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13110.2 LDB: =============== DONE WITH MIGRATION ================ 13110.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42458000 621.573 -204.049 -147.179 -204.049 168.218 345.275 -147.179 345.275 146.859 GPRESSURE: 42458000 643.344 -94.3411 -319.971 -252.437 224.691 395.393 -90.8475 517.284 118.543 PRESSAVG: 42458000 1.59536 -7.61603 14.0912 -7.61603 -43.7711 16.5466 14.0912 16.5466 -5.9128 GPRESSAVG: 42458000 1.46749 -7.82067 14.7281 -7.04707 -45.9599 14.6832 15.7658 15.6487 -4.20925 TIMING: 42458000 CPU: 13108.4, 0.0084134/step Wall: 13108.4, 0.0084134/step, 17.6261 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42458000 1830.0473 10285.2826 6876.8475 83.4598 -67784.1298 -552.8314 0.0000 0.0000 22157.7580 -27103.5659 313.1225 -49261.3239 -26933.1382 311.5088 312.2168 328.8593 311288.2438 -16.0295 -16.2339 PRESSURE: 42458500 -294.566 299.19 112.091 299.19 -42.6301 -219.461 112.091 -219.461 -258.092 GPRESSURE: 42458500 -475.711 337.296 218.447 281.233 45.3494 -331.833 143.096 -340.169 -175.071 PRESSAVG: 42458500 107.883 24.5133 -66.3721 24.5133 -53.9852 -30.5622 -66.3721 -30.5622 16.7778 GPRESSAVG: 42458500 107.478 26.9988 -66.3141 20.3514 -54.3283 -29.8632 -66.7128 -30.3073 17.2741 TIMING: 42458500 CPU: 13112.6, 0.00842618/step Wall: 13112.6, 0.00842618/step, 17.6517 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42458500 1887.1926 10305.7997 6828.9329 82.4898 -67837.0072 -612.6093 0.0000 0.0000 22100.8772 -27244.3243 312.3187 -49345.2015 -27072.4025 310.7191 -198.4296 -201.8107 311626.7156 23.5587 23.4745 PRESSURE: 42459000 80.3948 -247.714 131.821 -247.714 112.219 63.1225 131.821 63.1225 371.611 GPRESSURE: 42459000 -63.5802 -310.558 139.642 -265.464 233.88 46.7988 259.572 74.5859 378.865 PRESSAVG: 42459000 11.7755 50.2965 -46.0583 50.2965 -30.9305 -43.2573 -46.0583 -43.2573 -28.8406 GPRESSAVG: 42459000 9.67373 48.0543 -44.7934 50.2772 -31.7911 -43.4103 -45.9343 -41.9813 -28.7401 TIMING: 42459000 CPU: 13116.8, 0.00836724/step Wall: 13116.8, 0.00836724/step, 17.527 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42459000 1920.2734 10289.1469 6817.7436 87.6121 -67842.6034 -614.2772 0.0000 0.0000 22167.4603 -27174.6442 313.2596 -49342.1045 -26993.9926 310.1411 188.0747 183.0551 310870.1536 -15.9985 -16.9525 PRESSURE: 42459500 -459.197 -1.8706 45.7557 -1.8706 -473.528 167.326 45.7557 167.326 519.919 GPRESSURE: 42459500 -275.67 -185.332 -50.9837 11.5241 -466.739 316.626 93.4813 25.1666 415.138 PRESSAVG: 42459500 15.0853 10.5737 -22.3702 10.5737 -18.6348 -11.9108 -22.3702 -11.9108 -6.06285 GPRESSAVG: 42459500 15.4826 12.0488 -21.7546 8.70178 -17.8092 -11.1711 -22.3017 -13.7837 -5.45654 TIMING: 42459500 CPU: 13121, 0.00842469/step Wall: 13121, 0.00842469/step, 17.6462 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42459500 1861.3878 10428.4566 6800.8234 75.7684 -67402.3773 -852.0027 0.0000 0.0000 21964.1937 -27123.7501 310.3871 -49087.9438 -26965.4514 310.4392 -137.6022 -109.0903 311836.2810 -3.2041 -2.5944 LDB: ============= START OF LOAD BALANCING ============== 13123.3 LDB: ============== END OF LOAD BALANCING =============== 13123.3 LDB: =============== DONE WITH MIGRATION ================ 13123.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13123.6 LDB: Largest compute 952 load 0.041624 is 14.1% of average load 0.295788 LDB: Average compute 0.010219 is 3.5% of average load 0.295788 LDB: TIME 13123.6 LOAD: AVG 0.295788 MAX 0.319348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13123.6 LOAD: AVG 0.295788 MAX 0.319348 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13123.6 LOAD: AVG 0.295788 MAX 0.310425 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13123.6 LDB: =============== DONE WITH MIGRATION ================ 13123.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42460000 78.3308 35.6717 202.229 35.6717 -67.8096 -24.7419 202.229 -24.7419 -119.246 GPRESSURE: 42460000 90.4629 -211.002 53.4047 162.645 -77.2248 -232.522 120.951 -117.533 -83.9398 PRESSAVG: 42460000 102.538 15.3239 2.90647 15.3239 -64.217 -5.89458 2.90647 -5.89458 -23.652 GPRESSAVG: 42460000 101.678 14.8222 1.69198 17.7903 -66.0946 -3.91103 4.14241 -4.77961 -21.2633 TIMING: 42460000 CPU: 13125.3, 0.0084246/step Wall: 13125.3, 0.0084246/step, 17.6449 hours remaining, 3839.011719 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: 42460000 1912.5501 10217.9004 6857.1537 90.9409 -67764.2656 -465.2001 0.0000 0.0000 21984.9900 -27165.9306 310.6810 -49150.9206 -26993.9199 310.3842 -36.2417 -23.5672 311192.7919 4.8897 4.7733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42460000 WRITING COORDINATES TO DCD FILE AT STEP 42460000 WRITING COORDINATES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42460500 -235.31 -260.193 101.542 -260.193 -240.286 -139.955 101.542 -139.955 -398.703 GPRESSURE: 42460500 -58.3517 -229.813 7.00655 -200.222 -297.871 -131.449 188.864 -185.424 -483.903 PRESSAVG: 42460500 130.415 -18.1164 34.3444 -18.1164 -128.413 22.8974 34.3444 22.8974 -13.9898 GPRESSAVG: 42460500 129.227 -18.745 32.8414 -17.1492 -127.022 24.3508 33.9938 22.5164 -13.2875 TIMING: 42460500 CPU: 13129.5, 0.00842829/step Wall: 13129.5, 0.00842829/step, 17.6514 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42460500 1906.7622 10336.8583 6810.0723 77.6576 -67805.3866 -606.8304 0.0000 0.0000 22098.7169 -27182.1497 312.2881 -49280.8666 -27006.0938 310.3008 -291.4329 -280.0420 311849.8502 -3.9961 -3.6940 PRESSURE: 42461000 101.288 -118.911 -251.916 -118.911 366.596 -298.567 -251.916 -298.567 182.76 GPRESSURE: 42461000 142.191 -187.361 -57.0321 79.2544 486.676 -275.514 -219.708 -80.1899 81.7265 PRESSAVG: 42461000 44.5634 -9.7688 46.753 -9.7688 -21.6332 20.126 46.753 20.126 -9.72106 GPRESSAVG: 42461000 45.8242 -7.73311 46.1386 -10.3637 -23.1688 19.6249 46.8215 22.8243 -7.52399 TIMING: 42461000 CPU: 13133.7, 0.00854075/step Wall: 13133.7, 0.00854075/step, 17.8858 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42461000 1829.0049 10352.4466 6832.2111 91.6832 -67829.3191 -487.0511 0.0000 0.0000 22051.6030 -27159.4215 311.6223 -49211.0245 -26997.4962 310.9573 216.8815 236.8644 310505.1275 4.4031 5.0438 LDB: ============= START OF LOAD BALANCING ============== 13136.8 LDB: ============== END OF LOAD BALANCING =============== 13136.8 LDB: =============== DONE WITH MIGRATION ================ 13136.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13137.2 LDB: Largest compute 952 load 0.039059 is 13.2% of average load 0.295988 LDB: Average compute 0.010204 is 3.4% of average load 0.295988 LDB: TIME 13137.2 LOAD: AVG 0.295988 MAX 0.317113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13137.2 LOAD: AVG 0.295988 MAX 0.317113 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13137.2 LOAD: AVG 0.295988 MAX 0.311656 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13137.2 LDB: =============== DONE WITH MIGRATION ================ 13137.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42461500 289.817 136.327 -254.015 136.327 239.992 78.4778 -254.015 78.4778 -175.058 GPRESSURE: 42461500 255.265 155.388 -257.387 115.91 237.822 222.39 -359.759 204.133 -137.708 PRESSAVG: 42461500 -10.966 122.46 13.1202 122.46 9.20435 -36.7795 13.1202 -36.7795 1.07541 GPRESSAVG: 42461500 -10.9596 121.393 12.8547 120.351 10.9642 -36.7758 15.0407 -37.4831 0.0867189 TIMING: 42461500 CPU: 13138, 0.00846753/step Wall: 13138, 0.00846753/step, 17.7312 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42461500 1872.0188 10373.2010 6863.2261 77.6262 -67779.8168 -544.5542 0.0000 0.0000 21990.8713 -27147.4275 310.7641 -49138.2988 -26981.8210 310.8517 118.2502 118.4597 309669.5658 -0.2287 0.0304 PRESSURE: 42462000 58.6618 30.3999 -94.4377 30.3999 -151.314 -89.6952 -94.4377 -89.6952 -850.995 GPRESSURE: 42462000 -46.0806 34.1891 -3.26378 96.9301 16.3374 34.3138 -118.765 -68.3536 -872.748 PRESSAVG: 42462000 -30.9649 71.0021 -22.6246 71.0021 29.196 8.48862 -22.6246 8.48862 8.67861 GPRESSAVG: 42462000 -31.5973 69.0907 -23.8596 70.8995 28.5619 9.23182 -23.2949 8.78145 8.1203 TIMING: 42462000 CPU: 13142.2, 0.0084593/step Wall: 13142.2, 0.00845929/step, 17.7128 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42462000 1857.1731 10462.4377 6850.6991 80.6902 -67698.0873 -681.3494 0.0000 0.0000 21954.6734 -27173.7631 310.2526 -49128.4365 -27008.0546 309.5060 -314.5490 -300.8303 311396.8494 2.3032 1.6950 PRESSURE: 42462500 4.92715 148.303 -433.399 148.303 67.5887 97.9847 -433.399 97.9847 63.9779 GPRESSURE: 42462500 65.0887 127.112 -578.543 -1.04008 76.8116 197.177 -280.181 81.4051 -0.705676 PRESSAVG: 42462500 0.670304 110.998 41.0287 110.998 24.5188 -26.3594 41.0287 -26.3594 8.67003 GPRESSAVG: 42462500 2.02946 112.4 40.1662 110.307 24.7579 -25.3443 39.494 -25.9758 8.46408 TIMING: 42462500 CPU: 13146.4, 0.00844468/step Wall: 13146.4, 0.00844469/step, 17.6811 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42462500 1869.7502 10491.8084 6911.0547 85.1731 -67508.7532 -700.6780 0.0000 0.0000 22182.3431 -26669.3018 313.4699 -48851.6449 -26504.5377 311.1611 45.4979 47.0649 311321.6317 11.2864 11.7505 LDB: ============= START OF LOAD BALANCING ============== 13150.3 LDB: ============== END OF LOAD BALANCING =============== 13150.3 LDB: =============== DONE WITH MIGRATION ================ 13150.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13150.7 LDB: Largest compute 952 load 0.040147 is 13.6% of average load 0.294256 LDB: Average compute 0.010165 is 3.5% of average load 0.294256 LDB: TIME 13150.7 LOAD: AVG 0.294256 MAX 0.320082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13150.7 LOAD: AVG 0.294256 MAX 0.320082 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13150.7 LOAD: AVG 0.294256 MAX 0.310259 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13150.7 LDB: =============== DONE WITH MIGRATION ================ 13150.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42463000 125.738 42.5025 134.032 42.5025 -186.417 -393.522 134.032 -393.522 100.316 GPRESSURE: 42463000 110.565 45.1333 93.7447 96.5196 -138.996 -230.933 -43.7429 -424.154 79.0376 PRESSAVG: 42463000 39.8114 83.2463 10.4745 83.2463 -66.8574 -39.9888 10.4745 -39.9888 15.4399 GPRESSAVG: 42463000 40.2932 82.4594 10.9236 83.8336 -66.8563 -40.4955 12.8431 -39.6916 14.8593 TIMING: 42463000 CPU: 13150.6, 0.00836235/step Wall: 13150.6, 0.00836235/step, 17.5075 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42463000 1917.9797 10505.9956 6895.5836 73.5270 -67465.6534 -634.9503 0.0000 0.0000 21812.6305 -26894.8873 308.2453 -48707.5178 -26730.8108 312.1356 13.2123 16.8687 312052.1664 -3.8687 -3.9013 PRESSURE: 42463500 -70.7384 64.5574 245.007 64.5574 -3.56831 -241.585 245.007 -241.585 -196.75 GPRESSURE: 42463500 -237.598 -151.534 198.013 -27.5794 81.6183 -206.901 257.777 -121.442 -77.718 PRESSAVG: 42463500 93.0798 5.72514 26.9507 5.72514 -15.1809 1.08028 26.9507 1.08028 25.4506 GPRESSAVG: 42463500 92.9897 5.70054 27.9248 5.23017 -13.8576 0.0880659 25.0243 0.493991 26.6252 TIMING: 42463500 CPU: 13154.8, 0.00847658/step Wall: 13154.8, 0.00847658/step, 17.7455 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42463500 1896.3373 10302.6901 6886.3122 87.9071 -67616.9595 -509.5158 0.0000 0.0000 22074.8985 -26878.3300 311.9515 -48953.2285 -26709.7389 311.4542 -90.3524 -77.8993 311455.4863 34.4498 35.2524 PRESSURE: 42464000 -277.102 -306.054 -118.688 -306.054 171.223 454.506 -118.688 454.506 596.22 GPRESSURE: 42464000 -124.466 -225.462 -212.133 -225.645 159.224 520.123 -191.88 169.91 617.694 PRESSAVG: 42464000 -46.1827 31.4543 -29.7548 31.4543 36.9613 -31.9592 -29.7548 -31.9592 6.35337 GPRESSAVG: 42464000 -44.0538 30.6784 -30.4945 31.7132 37.331 -32.3729 -28.4508 -32.5456 3.5942 TIMING: 42464000 CPU: 13159.1, 0.00841286/step Wall: 13159.1, 0.00841286/step, 17.6109 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42464000 1873.4697 10354.1813 6883.7437 85.4790 -67875.6718 -492.4888 0.0000 0.0000 22053.8211 -27117.4658 311.6537 -49171.2869 -26943.7534 311.0949 163.4471 217.4840 311485.5493 -0.9560 -1.0429 LDB: ============= START OF LOAD BALANCING ============== 13163.8 LDB: ============== END OF LOAD BALANCING =============== 13163.8 LDB: =============== DONE WITH MIGRATION ================ 13163.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13164.2 LDB: Largest compute 144 load 0.038960 is 13.0% of average load 0.299307 LDB: Average compute 0.010236 is 3.4% of average load 0.299307 LDB: TIME 13164.2 LOAD: AVG 0.299307 MAX 0.326836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13164.2 LOAD: AVG 0.299307 MAX 0.326836 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13164.2 LOAD: AVG 0.299307 MAX 0.315271 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13164.2 LDB: =============== DONE WITH MIGRATION ================ 13164.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42464500 -40.5541 79.324 203.729 79.324 -46.524 -119.335 203.729 -119.335 -543.259 GPRESSURE: 42464500 51.6758 181.248 247.489 21.0453 -114.871 -135.241 222.127 -97.5457 -472.859 PRESSAVG: 42464500 44.0687 15.6742 5.31526 15.6742 -30.8967 6.45419 5.31526 6.45419 7.15393 GPRESSAVG: 42464500 43.5796 14.9852 6.41402 13.1387 -30.6703 4.20226 5.07902 7.21777 4.76766 TIMING: 42464500 CPU: 13163.3, 0.00846954/step Wall: 13163.3, 0.00846954/step, 17.7284 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42464500 1841.7388 10273.7635 6868.2568 85.3774 -67922.7019 -391.0327 0.0000 0.0000 21727.6858 -27516.9124 307.0449 -49244.5981 -27346.0609 308.9560 -210.1124 -178.6848 312081.2215 6.7753 5.8923 PRESSURE: 42465000 43.7592 118.497 -24.9707 118.497 -296.039 -120.979 -24.9707 -120.979 -34.6512 GPRESSURE: 42465000 12.7836 213.28 -125.731 -17.7632 -239.347 -94.1306 22.5032 122.07 -56.0253 PRESSAVG: 42465000 80.4229 32.3745 88.7762 32.3745 -55.9688 -1.21634 88.7762 -1.21634 14.5871 GPRESSAVG: 42465000 81.2935 35.5266 87.3467 33.9378 -56.3506 -1.13181 86.6772 -1.50377 14.8944 TIMING: 42465000 CPU: 13167.5, 0.00844472/step Wall: 13167.5, 0.00844472/step, 17.6753 hours remaining, 3839.011719 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: 42465000 1834.2106 10274.7081 6845.9734 87.8421 -67842.8208 -712.5750 0.0000 0.0000 22133.3863 -27379.2753 312.7781 -49512.6616 -27195.7002 309.0718 -95.6437 -94.1964 311093.6285 13.0137 13.2791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42465000 WRITING COORDINATES TO DCD FILE AT STEP 42465000 WRITING COORDINATES TO RESTART FILE AT STEP 42465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42465500 402.083 515.747 627.583 515.747 -88.6371 515.845 627.583 515.845 30.8402 GPRESSURE: 42465500 452.717 607.691 385.908 348.004 -67.8727 360.2 493.163 73.2762 91.3217 PRESSAVG: 42465500 70.24 51.6189 43.4601 51.6189 -61.8824 -3.06492 43.4601 -3.06492 -13.07 GPRESSAVG: 42465500 70.9477 52.0188 43.3111 51.1693 -62.2478 -3.82998 43.6076 -5.54328 -12.648 TIMING: 42465500 CPU: 13171.8, 0.00849782/step Wall: 13171.8, 0.00849782/step, 17.7852 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42465500 1863.1798 10407.3282 6825.4345 85.5407 -67921.1296 -402.8957 0.0000 0.0000 21854.0696 -27288.4725 308.8309 -49142.5421 -27129.5796 310.1089 114.7619 158.7220 311815.2958 -1.5708 -1.3160 LDB: ============= START OF LOAD BALANCING ============== 13177.4 LDB: ============== END OF LOAD BALANCING =============== 13177.4 LDB: =============== DONE WITH MIGRATION ================ 13177.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13177.7 LDB: Largest compute 754 load 0.039109 is 13.2% of average load 0.295405 LDB: Average compute 0.010208 is 3.5% of average load 0.295405 LDB: TIME 13177.7 LOAD: AVG 0.295405 MAX 0.314264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13177.7 LOAD: AVG 0.295405 MAX 0.314264 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13177.7 LOAD: AVG 0.295405 MAX 0.311563 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13177.7 LDB: =============== DONE WITH MIGRATION ================ 13177.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42466000 505.43 214.232 -168.967 214.232 -451.071 156.429 -168.967 156.429 2.41432 GPRESSURE: 42466000 632.789 45.0177 -113.281 153.095 -476.087 102.341 -339.498 183.234 -8.5732 PRESSAVG: 42466000 24.6754 102.666 53.4536 102.666 -22.2419 8.74736 53.4536 8.74736 -3.29427 GPRESSAVG: 42466000 22.1301 103.263 53.6719 102.573 -21.8799 9.3351 51.8573 9.78062 -2.86475 TIMING: 42466000 CPU: 13176, 0.00842428/step Wall: 13176, 0.00842427/step, 17.6301 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42466000 1849.6922 10277.2503 6873.2009 76.1057 -68078.0693 -575.3786 0.0000 0.0000 22082.2208 -27494.9779 312.0550 -49577.1987 -27321.6135 309.6545 18.9244 49.3765 310222.7673 -0.2869 -0.8715 PRESSURE: 42466500 -110.409 -35.5759 -55.4346 -35.5759 -617.434 -228.799 -55.4346 -228.799 -172.168 GPRESSURE: 42466500 -135.613 183.297 -99.514 -250.021 -657.917 -150.353 -100.635 -192.665 -87.4198 PRESSAVG: 42466500 63.3922 62.7662 22.9512 62.7662 -73.6587 23.9027 22.9512 23.9027 -22.1022 GPRESSAVG: 42466500 62.9631 63.9852 23.5423 62.6302 -73.1145 25.3735 23.6778 24.6316 -20.3169 TIMING: 42466500 CPU: 13180.2, 0.00847496/step Wall: 13180.2, 0.00847496/step, 17.735 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42466500 1923.2164 10410.0652 6870.1062 70.7383 -67493.8361 -675.4461 0.0000 0.0000 21874.6241 -27020.5320 309.1214 -48895.1560 -26841.8720 310.8958 -300.0038 -293.6497 312465.8195 -10.7896 -10.1561 PRESSURE: 42467000 -601.447 111.155 -366.042 111.155 -328.373 -41.5784 -366.042 -41.5784 -610.124 GPRESSURE: 42467000 -498.823 9.58886 -278.216 -25.4681 -475.867 -12.4246 -224.895 24.4784 -517.325 PRESSAVG: 42467000 39.7191 55.6416 5.90763 55.6416 7.7265 -12.2271 5.90763 -12.2271 -20.9709 GPRESSAVG: 42467000 39.5733 53.9222 4.90705 56.0807 7.88 -14.2258 7.08739 -12.7886 -21.8715 TIMING: 42467000 CPU: 13184.5, 0.00848437/step Wall: 13184.5, 0.00848437/step, 17.7535 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42467000 1839.3444 10393.9692 6836.0593 76.5495 -67502.8456 -869.2540 0.0000 0.0000 22020.7147 -27205.4625 311.1858 -49226.1772 -27027.9438 310.4881 -513.3143 -497.3382 312442.9294 8.8249 8.5273 PRESSURE: 42467500 10.9483 44.8155 -167.771 44.8155 23.8576 152.51 -167.771 152.51 -424.056 GPRESSURE: 42467500 -107.028 -52.7953 -163.858 -22.3431 208.947 369.94 45.2732 64.1002 -373.715 PRESSAVG: 42467500 -84.6476 49.3854 12.7309 49.3854 22.0875 3.61846 12.7309 3.61846 -10.7962 GPRESSAVG: 42467500 -84.3636 47.3243 13.8269 48.8347 23.079 2.99781 10.3358 5.25345 -10.5542 TIMING: 42467500 CPU: 13188.7, 0.00856175/step Wall: 13188.7, 0.00856175/step, 17.9143 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42467500 1914.0176 10381.4740 6858.3012 73.7022 -67806.6007 -631.8371 0.0000 0.0000 21719.7581 -27491.1847 306.9329 -49210.9427 -27319.2876 309.7406 -129.7502 -90.5986 311240.6859 -24.4521 -23.9463 LDB: ============= START OF LOAD BALANCING ============== 13191 LDB: ============== END OF LOAD BALANCING =============== 13191 LDB: =============== DONE WITH MIGRATION ================ 13191 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13191.3 LDB: Largest compute 952 load 0.037585 is 12.7% of average load 0.296466 LDB: Average compute 0.010261 is 3.5% of average load 0.296466 LDB: TIME 13191.3 LOAD: AVG 0.296466 MAX 0.324639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13191.3 LOAD: AVG 0.296466 MAX 0.324639 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13191.3 LOAD: AVG 0.296466 MAX 0.311824 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13191.3 LDB: =============== DONE WITH MIGRATION ================ 13191.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42468000 -443.695 60.231 -379.109 60.231 -555.445 -273.207 -379.109 -273.207 -144.261 GPRESSURE: 42468000 -527.328 44.4324 -387.093 341.334 -413.442 -517.738 -222.266 -249.058 -136.493 PRESSAVG: 42468000 -66.2108 -32.3774 -65.828 -32.3774 27.3441 -70.6832 -65.828 -70.6832 -30.9814 GPRESSAVG: 42468000 -68.1869 -31.2111 -67.7344 -34.5402 26.751 -73.806 -63.8028 -70.1465 -29.9669 TIMING: 42468000 CPU: 13193, 0.0084842/step Wall: 13193, 0.0084842/step, 17.7508 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42468000 1842.8741 10326.8813 6824.1553 84.3594 -67600.3839 -574.9523 0.0000 0.0000 21882.3805 -27214.6856 309.2310 -49097.0661 -27042.5086 309.6267 -381.1340 -359.0879 311377.6396 -23.2827 -23.8009 PRESSURE: 42468500 -581.695 416.357 -31.0923 416.357 -672.149 -56.023 -31.0923 -56.023 -1085.31 GPRESSURE: 42468500 -479.372 283.733 -92.1771 362.17 -662.491 36.8868 -80.4972 42.4069 -1121 PRESSAVG: 42468500 -9.14112 57.8081 32.2183 57.8081 24.0864 -5.17469 32.2183 -5.17469 -0.337146 GPRESSAVG: 42468500 -7.34133 56.6863 33.7161 55.9632 23.1934 -4.34602 31.9546 -4.81332 -0.0634316 TIMING: 42468500 CPU: 13197.2, 0.00848663/step Wall: 13197.2, 0.00848663/step, 17.7547 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42468500 1838.8806 10333.2436 6833.2040 75.2622 -67536.5668 -848.3403 0.0000 0.0000 22058.1543 -27246.1625 311.7149 -49304.3167 -27075.1302 309.3536 -779.7173 -754.2892 311921.2353 4.8694 5.2629 PRESSURE: 42469000 175.196 59.38 85.7693 59.38 -921.573 102.87 85.7693 102.87 -726.199 GPRESSURE: 42469000 44.1208 133.525 46.0799 -32.9892 -839.934 4.13452 154.979 -137.945 -624.841 PRESSAVG: 42469000 3.58993 38.6964 2.47715 38.6964 28.5945 -24.6844 2.47715 -24.6844 -0.609522 GPRESSAVG: 42469000 4.00557 38.0507 3.06249 38.2963 29.3455 -25.2861 1.19367 -25.3423 1.44284 TIMING: 42469000 CPU: 13201.4, 0.00835713/step Wall: 13201.4, 0.00835713/step, 17.4827 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42469000 1887.5146 10329.4871 6803.4576 86.1488 -67742.9599 -583.5173 0.0000 0.0000 22076.0877 -27143.7814 311.9683 -49219.8691 -26970.1658 310.6040 -490.8585 -473.5514 311561.9911 10.5250 11.5980 LDB: ============= START OF LOAD BALANCING ============== 13204.5 LDB: ============== END OF LOAD BALANCING =============== 13204.5 LDB: =============== DONE WITH MIGRATION ================ 13204.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13204.8 LDB: Largest compute 388 load 0.039021 is 13.2% of average load 0.296546 LDB: Average compute 0.010229 is 3.4% of average load 0.296546 LDB: TIME 13204.8 LOAD: AVG 0.296546 MAX 0.316057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13204.8 LOAD: AVG 0.296546 MAX 0.316057 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13204.8 LOAD: AVG 0.296546 MAX 0.312258 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13204.8 LDB: =============== DONE WITH MIGRATION ================ 13204.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42469500 315.753 -198.273 -72.4753 -198.273 101.236 -304.323 -72.4753 -304.323 0.0533282 GPRESSURE: 42469500 218.824 10.8688 -88.6922 -96.5156 240.978 -231.793 -225.424 -180.397 33.5059 PRESSAVG: 42469500 32.9797 70.1206 13.9425 70.1206 -14.2603 -74.4407 13.9425 -74.4407 -14.871 GPRESSAVG: 42469500 33.398 70.3095 14.6304 69.7171 -14.6258 -76.0724 13.9433 -74.4664 -12.8278 TIMING: 42469500 CPU: 13205.6, 0.00846794/step Wall: 13205.6, 0.00846794/step, 17.7133 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42469500 1821.4902 10410.2028 6859.6561 90.6956 -67510.3105 -635.6999 0.0000 0.0000 21943.5170 -27020.4487 310.0949 -48963.9657 -26851.6968 310.5008 139.0141 164.4359 310496.8569 1.2828 1.9815 WRITING COORDINATES TO DCD FILE AT STEP 42470000 WRITING COORDINATES TO RESTART FILE AT STEP 42470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42470000 39.4481 157.174 -71.633 157.174 -542.468 -267.107 -71.633 -267.107 71.0442 GPRESSURE: 42470000 -61.4698 159.196 226.494 232.223 -515.183 -405.647 -107.407 -96.8299 191.505 PRESSAVG: 42470000 73.8585 22.72 -33.2886 22.72 -1.43032 -13.1526 -33.2886 -13.1526 10.3839 GPRESSAVG: 42470000 73.8532 20.9298 -34.3749 22.545 -1.83296 -11.4141 -35.1631 -12.0652 10.7455 TIMING: 42470000 CPU: 13209.9, 0.00844739/step Wall: 13209.9, 0.00844739/step, 17.6691 hours remaining, 3839.011719 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: 42470000 1877.7553 10345.1038 6925.6150 96.5701 -67361.0089 -786.3298 0.0000 0.0000 21870.8754 -27031.4190 309.0684 -48902.2945 -26856.8429 311.2135 -143.9918 -128.3827 312028.3646 27.6041 27.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42470000 PRESSURE: 42470500 -284.974 -43.3059 -428.245 -43.3059 -342.541 -126.148 -428.245 -126.148 208.576 GPRESSURE: 42470500 -335.782 -167.842 -391.744 240.178 -278.734 -224.043 -356.64 -156.011 256.841 PRESSAVG: 42470500 69.965 17.4778 27.1614 17.4778 -44.8854 -25.3698 27.1614 -25.3698 5.12237 GPRESSAVG: 42470500 69.7804 16.3717 30.328 18.3205 -44.0739 -27.0831 28.5631 -27.8079 3.56073 TIMING: 42470500 CPU: 13214.1, 0.00844962/step Wall: 13214.1, 0.00844962/step, 17.6726 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42470500 1859.9241 10281.1832 6886.3864 89.5103 -67384.1950 -687.0581 0.0000 0.0000 22001.4669 -26952.7822 310.9138 -48954.2491 -26780.6169 310.7097 -139.6465 -119.2251 311276.9623 10.0673 9.7558 LDB: ============= START OF LOAD BALANCING ============== 13218 LDB: ============== END OF LOAD BALANCING =============== 13218 LDB: =============== DONE WITH MIGRATION ================ 13218 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13218.4 LDB: Largest compute 952 load 0.040463 is 13.4% of average load 0.302995 LDB: Average compute 0.010246 is 3.4% of average load 0.302995 LDB: TIME 13218.4 LOAD: AVG 0.302995 MAX 0.323592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13218.4 LOAD: AVG 0.302995 MAX 0.323592 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13218.4 LOAD: AVG 0.302995 MAX 0.319603 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13218.4 LDB: =============== DONE WITH MIGRATION ================ 13218.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42471000 -186.781 110.729 156.599 110.729 -516.729 -30.8478 156.599 -30.8478 684.414 GPRESSURE: 42471000 -149.679 221.032 173.299 125.466 -518.959 -65.5991 36.4016 -158.427 713.976 PRESSAVG: 42471000 74.2155 53.3797 -53.9362 53.3797 -65.538 -14.776 -53.9362 -14.776 6.67677 GPRESSAVG: 42471000 74.1738 53.3248 -55.4852 51.9228 -67.7141 -14.7709 -54.211 -15.0687 4.05176 TIMING: 42471000 CPU: 13218.3, 0.00853701/step Wall: 13218.3, 0.00853701/step, 17.8542 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42471000 1831.9447 10385.4781 6889.7557 85.1626 -67329.0132 -845.9775 0.0000 0.0000 21985.2333 -26997.4164 310.6844 -48982.6497 -26824.4319 311.3316 -6.3651 15.1126 312352.9011 5.1181 3.5038 PRESSURE: 42471500 -130.844 -76.8237 32.0013 -76.8237 98.4987 50.1224 32.0013 50.1224 252.592 GPRESSURE: 42471500 -98.9551 123.921 -28.1172 142.4 181.969 -63.0862 -26.3487 -30.1015 264.419 PRESSAVG: 42471500 43.8644 -26.8409 54.1814 -26.8409 -55.5254 -6.18463 54.1814 -6.18463 -28.5827 GPRESSAVG: 42471500 45.4394 -26.148 52.9814 -27.0007 -57.6758 -4.45759 53.9375 -7.79919 -27.5348 TIMING: 42471500 CPU: 13222.6, 0.00856548/step Wall: 13222.6, 0.00856548/step, 17.9126 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42471500 1889.6573 10354.8861 6918.4718 79.2922 -67792.4552 -487.6461 0.0000 0.0000 21888.3185 -27149.4753 309.3149 -49037.7938 -26980.4059 311.0374 73.4156 115.8111 311335.5421 -13.4145 -13.2571 PRESSURE: 42472000 -217.851 -217.542 12.8325 -217.542 -564.204 -394.498 12.8325 -394.498 -204.089 GPRESSURE: 42472000 -46.7357 -66.7999 -37.2141 -85.6086 -684.449 -505.849 201.552 -628.818 -143.35 PRESSAVG: 42472000 7.31992 31.6602 12.527 31.6602 7.98431 -55.9829 12.527 -55.9829 -22.3349 GPRESSAVG: 42472000 8.14652 31.7151 14.2007 31.8136 6.861 -56.92 17.143 -56.1131 -21.8492 TIMING: 42472000 CPU: 13226.9, 0.00856945/step Wall: 13226.9, 0.00856945/step, 17.9197 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42472000 1819.0241 10478.4442 6883.9145 78.8936 -67542.3247 -815.1203 0.0000 0.0000 21911.3837 -27185.7849 309.6408 -49097.1686 -27019.7810 310.5830 -328.7145 -291.5115 310696.4924 -2.3436 -2.2806 LDB: ============= START OF LOAD BALANCING ============== 13231.7 LDB: ============== END OF LOAD BALANCING =============== 13231.7 LDB: =============== DONE WITH MIGRATION ================ 13231.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13232 LDB: Largest compute 754 load 0.041062 is 13.6% of average load 0.302731 LDB: Average compute 0.010223 is 3.4% of average load 0.302731 LDB: TIME 13232 LOAD: AVG 0.302731 MAX 0.325921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13232 LOAD: AVG 0.302731 MAX 0.325921 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13232 LOAD: AVG 0.302731 MAX 0.318898 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13232 LDB: =============== DONE WITH MIGRATION ================ 13232 Info: useSync: 1 useProxySync: 0 PRESSURE: 42472500 -67.1851 -160.413 140.81 -160.413 -209.314 78.0089 140.81 78.0089 40.2327 GPRESSURE: 42472500 -57.3505 -387.603 177.685 -56.2828 -226.561 378.96 -24.6337 32.3273 131.355 PRESSAVG: 42472500 47.101 22.5823 2.40159 22.5823 -110.174 -3.39978 2.40159 -3.39978 -8.0929 GPRESSAVG: 42472500 47.8026 22.3442 4.74072 21.0061 -108.55 -2.29288 -2.87387 -4.66404 -9.82896 TIMING: 42472500 CPU: 13231.1, 0.0084554/step Wall: 13231.1, 0.0084554/step, 17.68 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42472500 1873.9994 10402.5898 6874.0844 86.6635 -67718.1021 -668.9754 0.0000 0.0000 21959.3370 -27190.4033 310.3185 -49149.7403 -27009.3443 310.6236 -78.7556 -50.8519 309883.4912 -23.7220 -23.5253 PRESSURE: 42473000 246.529 204.241 -105.356 204.241 54.3129 -171.743 -105.356 -171.743 304.278 GPRESSURE: 42473000 309.036 144.606 -86.6165 233.181 8.53814 -357.875 -34.9069 -84.4283 328.421 PRESSAVG: 42473000 35.67 39.1045 47.6945 39.1045 -15.8284 -8.16599 47.6945 -8.16599 29.4111 GPRESSAVG: 42473000 35.6699 39.0683 47.2192 39.1163 -16.4565 -10.4537 49.757 -7.36541 29.071 TIMING: 42473000 CPU: 13235.4, 0.00853567/step Wall: 13235.4, 0.00853567/step, 17.8467 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42473000 1813.3881 10471.9890 6818.7184 76.8917 -67789.6445 -645.6836 0.0000 0.0000 21856.8857 -27397.4550 308.8707 -49254.3408 -27222.6385 311.0073 201.7065 215.3316 309449.2604 16.4176 16.0948 PRESSURE: 42473500 -85.6953 478.404 -375.603 478.404 172.672 -674.945 -375.603 -674.945 -140.059 GPRESSURE: 42473500 -76.2628 554.929 -278.494 606.673 178.316 -795.917 -223.692 -523.498 -108.601 PRESSAVG: 42473500 -22.793 56.7178 17.0272 56.7178 -19.8724 -37.1065 17.0272 -37.1065 -3.7504 GPRESSAVG: 42473500 -23.3497 56.2129 16.9091 58.1816 -21.0561 -35.9839 16.9833 -38.6526 -4.2777 TIMING: 42473500 CPU: 13239.7, 0.00858648/step Wall: 13239.7, 0.00858648/step, 17.9517 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42473500 1889.0033 10311.2203 6857.5418 82.2421 -67813.6186 -689.8422 0.0000 0.0000 22001.0291 -27362.4243 310.9077 -49363.4533 -27190.6312 309.5809 -17.6941 -2.1826 310628.2007 -15.4719 -16.2278 LDB: ============= START OF LOAD BALANCING ============== 13245.3 LDB: ============== END OF LOAD BALANCING =============== 13245.3 LDB: =============== DONE WITH MIGRATION ================ 13245.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13245.7 LDB: Largest compute 3058 load 0.037589 is 12.7% of average load 0.296882 LDB: Average compute 0.010257 is 3.5% of average load 0.296882 LDB: TIME 13245.7 LOAD: AVG 0.296882 MAX 0.32907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13245.7 LOAD: AVG 0.296882 MAX 0.32907 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13245.7 LOAD: AVG 0.296882 MAX 0.312445 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13245.7 LDB: =============== DONE WITH MIGRATION ================ 13245.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42474000 439.78 -103.527 -500.69 -103.527 181.156 326.533 -500.69 326.533 510.549 GPRESSURE: 42474000 418.936 -173.351 -356.413 -137.95 316.126 93.6798 -435.859 493.026 499.821 PRESSAVG: 42474000 -45.3035 3.64359 5.01074 3.64359 62.1401 -23.8798 5.01074 -23.8798 31.3009 GPRESSAVG: 42474000 -46.4095 5.57576 5.17567 3.60644 63.349 -23.4429 5.93292 -24.0323 32.072 TIMING: 42474000 CPU: 13244, 0.00854504/step Wall: 13244, 0.00854504/step, 17.8639 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42474000 1896.3666 10225.2829 6829.7008 85.1408 -68044.3995 -391.3259 0.0000 0.0000 21791.5026 -27607.7319 307.9467 -49399.2345 -27447.5170 309.6954 377.1618 411.6274 309886.9047 16.0458 16.3372 PRESSURE: 42474500 -601.86 -11.1135 -640.075 -11.1135 -750.072 -426.743 -640.075 -426.743 -338.406 GPRESSURE: 42474500 -502.551 -77.6827 -550.175 69.6901 -672.534 -493.247 -639.311 -678.752 -449.495 PRESSAVG: 42474500 12.9033 -18.6758 -41.968 -18.6758 -15.5276 39.5374 -41.968 39.5374 -8.36213 GPRESSAVG: 42474500 14.2189 -20.5197 -42.5033 -16.7559 -15.8802 40.8982 -41.1615 39.6366 -9.20687 TIMING: 42474500 CPU: 13248.2, 0.00845653/step Wall: 13248.2, 0.00845653/step, 17.6777 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42474500 1852.8377 10237.7533 6861.2904 78.3838 -67586.7345 -873.3003 0.0000 0.0000 21891.4764 -27538.2932 309.3595 -49429.7696 -27366.7554 308.7889 -563.4459 -541.5266 311303.0249 -3.6622 -3.6227 WRITING COORDINATES TO DCD FILE AT STEP 42475000 WRITING COORDINATES TO RESTART FILE AT STEP 42475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42475000 162.128 -155.983 179.526 -155.983 226.759 -156.795 179.526 -156.795 -222.784 GPRESSURE: 42475000 109.104 -48.144 191.255 -190.115 388.438 -114.95 375.721 -309.345 -281.983 PRESSAVG: 42475000 11.58 -20.9934 -10.3955 -20.9934 29.3557 -4.0999 -10.3955 -4.0999 -23.3257 GPRESSAVG: 42475000 9.77027 -19.4494 -10.7339 -21.3845 27.9895 -3.77611 -11.1876 -3.15613 -23.3251 TIMING: 42475000 CPU: 13252.4, 0.00843296/step Wall: 13252.4, 0.00843296/step, 17.6272 hours remaining, 3839.011719 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: 42475000 1853.2390 10388.7786 6848.0399 80.9287 -67822.1332 -668.2322 0.0000 0.0000 22063.3642 -27256.0150 311.7885 -49319.3792 -27077.0075 309.4476 55.3677 71.8528 311129.7527 5.8700 4.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42475000 PRESSURE: 42475500 189.077 340.622 -205.827 340.622 -50.1044 23.9895 -205.827 23.9895 -420.244 GPRESSURE: 42475500 49.052 127.057 -140.505 223.475 91.4523 52.3724 -114.05 12.9934 -413.394 PRESSAVG: 42475500 -9.86361 13.9305 71.2831 13.9305 -49.7982 -64.5377 71.2831 -64.5377 31.7223 GPRESSAVG: 42475500 -11.6227 12.2341 71.5073 12.6671 -50.6421 -65.3514 71.554 -64.1207 33.1008 TIMING: 42475500 CPU: 13256.7, 0.00859037/step Wall: 13256.7, 0.00859037/step, 17.9551 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42475500 1934.6563 10391.8805 6861.9719 81.5677 -67938.5008 -580.8710 0.0000 0.0000 21923.0497 -27326.2458 309.8057 -49249.2955 -27158.3976 310.1445 -93.7570 -90.9634 311364.3640 -9.3132 -9.7213 LDB: ============= START OF LOAD BALANCING ============== 13259 LDB: ============== END OF LOAD BALANCING =============== 13259 LDB: =============== DONE WITH MIGRATION ================ 13259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13259.3 LDB: Largest compute 144 load 0.039525 is 13.1% of average load 0.301500 LDB: Average compute 0.010249 is 3.4% of average load 0.301500 LDB: TIME 13259.3 LOAD: AVG 0.3015 MAX 0.329226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13259.3 LOAD: AVG 0.3015 MAX 0.329226 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13259.3 LOAD: AVG 0.3015 MAX 0.317611 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13259.3 LDB: =============== DONE WITH MIGRATION ================ 13259.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42476000 -229.987 39.9727 424.081 39.9727 -546.258 -195.707 424.081 -195.707 -752.142 GPRESSURE: 42476000 -201.294 -168.869 392.889 54.0423 -422.257 6.24687 276.75 -71.8874 -802.295 PRESSAVG: 42476000 25.7499 19.9913 -0.0548225 19.9913 -49.0219 -22.9206 -0.0548224 -22.9206 7.15939 GPRESSAVG: 42476000 22.5965 20.8666 1.61638 18.6813 -48.1652 -23.8351 -3.21233 -24.0631 6.73285 TIMING: 42476000 CPU: 13261, 0.00855977/step Wall: 13261, 0.00855977/step, 17.8899 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42476000 1936.2583 10338.1284 6808.7754 66.7040 -67838.2256 -645.6784 0.0000 0.0000 21993.2348 -27340.8032 310.7975 -49334.0379 -27159.6860 309.8918 -509.4620 -475.2820 311107.1408 -5.3709 -6.2786 PRESSURE: 42476500 304.587 308.833 -425.337 308.833 87.3719 -264.096 -425.337 -264.096 92.4429 GPRESSURE: 42476500 387.153 284.655 -605.803 323.131 88.3662 -303.151 -400.721 -142.499 41.8855 PRESSAVG: 42476500 87.9413 23.4403 5.03022 23.4403 -97.2614 -18.0567 5.03022 -18.0567 -7.67262 GPRESSAVG: 42476500 87.0801 21.9003 3.9232 23.0238 -96.9876 -18.8071 4.14747 -21.1929 -7.75754 TIMING: 42476500 CPU: 13265.2, 0.00849773/step Wall: 13265.2, 0.00849773/step, 17.7591 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42476500 1830.1260 10338.9829 6859.2515 79.3261 -67638.4294 -718.1384 0.0000 0.0000 21832.4356 -27416.4457 308.5252 -49248.8813 -27240.2747 310.0926 161.4673 172.4682 310581.5291 -5.6643 -5.8884 PRESSURE: 42477000 386.846 39.7413 11.5757 39.7413 119.27 441.979 11.5757 441.979 523.016 GPRESSURE: 42477000 440.13 0.127757 -51.1687 62.5267 124.523 356.825 126.886 505.592 497.622 PRESSAVG: 42477000 -17.1065 90.078 25.7534 90.078 17.2311 21.4525 25.7534 21.4525 -30.8316 GPRESSAVG: 42477000 -15.1365 88.3276 25.6026 89.1916 17.5825 23.0073 23.5079 23.37 -31.8444 TIMING: 42477000 CPU: 13269.5, 0.00855217/step Wall: 13269.5, 0.00855217/step, 17.8717 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42477000 1862.6632 10416.3564 6860.2806 78.9861 -67743.5599 -692.7856 0.0000 0.0000 21957.2760 -27260.7831 310.2894 -49218.0591 -27089.0657 310.0254 343.0441 354.0916 309985.2461 -10.2357 -9.7995 LDB: ============= START OF LOAD BALANCING ============== 13272.6 LDB: ============== END OF LOAD BALANCING =============== 13272.6 LDB: =============== DONE WITH MIGRATION ================ 13272.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13273 LDB: Largest compute 94 load 0.037714 is 12.7% of average load 0.296749 LDB: Average compute 0.010249 is 3.5% of average load 0.296749 LDB: TIME 13273 LOAD: AVG 0.296749 MAX 0.325591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13273 LOAD: AVG 0.296749 MAX 0.325591 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13273 LOAD: AVG 0.296749 MAX 0.312663 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13273 LDB: =============== DONE WITH MIGRATION ================ 13273 Info: useSync: 1 useProxySync: 0 PRESSURE: 42477500 3.1636 101.176 -97.0498 101.176 492.503 334.957 -97.0498 334.957 134.29 GPRESSURE: 42477500 144.29 -30.8037 -31.1487 168.456 491.442 323.988 -23.4751 294.835 35.3111 PRESSAVG: 42477500 -19.4061 -26.588 46.0245 -26.588 11.2616 27.2521 46.0245 27.2521 0.198803 GPRESSAVG: 42477500 -20.2741 -24.2266 45.3954 -26.5738 11.6657 26.521 45.8656 25.4712 1.03995 TIMING: 42477500 CPU: 13273.8, 0.00848602/step Wall: 13273.8, 0.00848602/step, 17.7322 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42477500 1846.2915 10397.9062 6828.2636 91.8778 -67443.0134 -732.9447 0.0000 0.0000 22035.2150 -26976.4039 311.3907 -49011.6189 -26800.2842 310.9936 209.9855 223.6812 310352.1353 -2.6485 -2.5228 PRESSURE: 42478000 232.74 -172.695 -168.846 -172.695 43.4163 -61.976 -168.846 -61.976 219.246 GPRESSURE: 42478000 351.594 -257.041 28.0004 -356.018 -51.4078 -39.3705 -152.001 129.004 242.139 PRESSAVG: 42478000 -13.4734 -9.00626 16.1151 -9.00626 -39.4528 11.4245 16.1151 11.4245 -11.596 GPRESSAVG: 42478000 -13.4689 -8.82609 16.7862 -10.6265 -39.9122 11.481 15.5928 13.9032 -11.9124 TIMING: 42478000 CPU: 13278, 0.00843402/step Wall: 13278, 0.00843402/step, 17.6224 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42478000 1838.4458 10415.5757 6856.7433 89.6850 -67694.5950 -647.7496 0.0000 0.0000 21946.6115 -27195.2834 310.1386 -49141.8948 -27033.1695 310.4968 165.1341 180.7752 310278.7312 -21.5074 -21.7645 PRESSURE: 42478500 348.464 135.427 12.4761 135.427 6.98418 -193.947 12.4761 -193.947 -387.45 GPRESSURE: 42478500 294.03 3.54536 146.933 168.397 30.3678 49.3486 -63.4007 -414.934 -334.366 PRESSAVG: 42478500 10.1926 2.24283 5.22653 2.24283 -43.0409 10.9913 5.22653 10.9913 -5.23097 GPRESSAVG: 42478500 10.8075 0.762813 4.57361 2.86198 -43.5505 11.7972 5.0807 12.7501 -5.37759 TIMING: 42478500 CPU: 13282.2, 0.00846462/step Wall: 13282.2, 0.00846462/step, 17.6852 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42478500 1842.1748 10390.0705 6859.4122 90.1494 -67597.0160 -706.8099 0.0000 0.0000 21783.6980 -27338.3210 307.8364 -49122.0190 -27169.4496 309.4094 -10.6672 -3.3227 312069.0978 -12.6931 -12.7069 LDB: ============= START OF LOAD BALANCING ============== 13286.1 LDB: ============== END OF LOAD BALANCING =============== 13286.1 LDB: =============== DONE WITH MIGRATION ================ 13286.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13286.5 LDB: Largest compute 137 load 0.037272 is 12.6% of average load 0.296023 LDB: Average compute 0.010213 is 3.4% of average load 0.296023 LDB: TIME 13286.5 LOAD: AVG 0.296023 MAX 0.323967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13286.5 LOAD: AVG 0.296023 MAX 0.323967 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13286.5 LOAD: AVG 0.296023 MAX 0.312119 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13286.5 LDB: =============== DONE WITH MIGRATION ================ 13286.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42479000 11.6715 333.259 -159.221 333.259 563.533 -27.9962 -159.221 -27.9962 239.598 GPRESSURE: 42479000 242.811 266.145 -31.8487 322.963 475.851 14.8542 -163.146 -23.5741 162.835 PRESSAVG: 42479000 70.0887 -11.7647 -67.3797 -11.7647 -15.9037 -42.1724 -67.3797 -42.1724 -12.3924 GPRESSAVG: 42479000 70.5577 -12.9682 -68.4764 -12.3075 -16.1088 -42.4038 -65.8388 -42.0437 -12.1527 TIMING: 42479000 CPU: 13286.5, 0.00849803/step Wall: 13286.5, 0.00849803/step, 17.7538 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42479000 1883.4040 10363.4382 6847.8127 93.7184 -67899.9469 -445.7366 0.0000 0.0000 21961.1398 -27196.1704 310.3440 -49157.3102 -27031.3481 309.0303 271.6006 293.8324 311036.3068 13.9309 14.0987 PRESSURE: 42479500 -77.0669 -493.842 45.4131 -493.842 305.162 235.836 45.4131 235.836 370.291 GPRESSURE: 42479500 21.2532 -385.411 25.7728 -490.822 283.869 237.712 -81.4226 68.976 351.679 PRESSAVG: 42479500 28.8998 -52.5853 -2.44912 -52.5853 -38.8876 16.9508 -2.44912 16.9508 20.3613 GPRESSAVG: 42479500 26.5526 -52.644 -3.94647 -52.1422 -36.4421 15.2762 -3.15948 17.0875 20.6136 TIMING: 42479500 CPU: 13290.8, 0.00859298/step Wall: 13290.8, 0.00859298/step, 17.951 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42479500 1823.1849 10316.7804 6863.2779 83.0692 -68012.8227 -562.9942 0.0000 0.0000 21976.4635 -27513.0411 310.5605 -49489.5046 -27341.8787 309.1058 199.4620 218.9338 310500.4627 3.4578 3.5747 PRESSURE: 42480000 -504.495 195.718 6.65462 195.718 -219.054 -82.2296 6.65462 -82.2296 -191.89 GPRESSURE: 42480000 -420.017 138.573 -107.798 207.498 -185.325 -44.0074 -120.646 -36.8563 -219.304 PRESSAVG: 42480000 17.6277 39.1942 26.7193 39.1942 -22.4358 -47.0992 26.7193 -47.0992 -5.75056 GPRESSAVG: 42480000 15.9205 39.4086 28.6515 39.401 -23.2359 -46.6401 26.8754 -48.9898 -5.40148 TIMING: 42480000 CPU: 13295, 0.00855955/step Wall: 13295, 0.00855955/step, 17.88 hours remaining, 3839.011719 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: 42480000 1898.8404 10382.4814 6853.3130 76.2105 -67714.8914 -593.0041 0.0000 0.0000 21929.4249 -27167.6253 309.8958 -49097.0502 -26991.2438 309.2346 -305.1462 -274.8817 312095.9299 -3.5196 -4.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42480000 WRITING COORDINATES TO DCD FILE AT STEP 42480000 WRITING COORDINATES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13299.8 LDB: ============== END OF LOAD BALANCING =============== 13299.8 LDB: =============== DONE WITH MIGRATION ================ 13299.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13300.2 LDB: Largest compute 754 load 0.038025 is 12.5% of average load 0.303954 LDB: Average compute 0.010258 is 3.4% of average load 0.303954 LDB: TIME 13300.2 LOAD: AVG 0.303954 MAX 0.337594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13300.2 LOAD: AVG 0.303954 MAX 0.337594 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13300.2 LOAD: AVG 0.303954 MAX 0.320461 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13300.2 LDB: =============== DONE WITH MIGRATION ================ 13300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42480500 977.345 198.854 370.656 198.854 260.814 89.5709 370.656 89.5709 -175.476 GPRESSURE: 42480500 1062.74 59.226 256.886 -15.1463 98.5503 81.5596 384.686 63.3892 -89.304 PRESSAVG: 42480500 -61.9549 10.6709 39.8251 10.6709 17.6628 27.8199 39.8251 27.8199 -14.2615 GPRESSAVG: 42480500 -62.7557 10.2994 40.4744 11.1714 19.3894 26.6014 41.2207 28.9875 -16.0018 TIMING: 42480500 CPU: 13299.3, 0.00859061/step Wall: 13299.3, 0.00859061/step, 17.9436 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42480500 1865.8126 10342.0384 6892.4551 93.2968 -67772.1558 -541.2059 0.0000 0.0000 22134.0009 -26985.7578 312.7867 -49119.7587 -26819.3730 311.7139 354.2277 357.3289 310711.1670 -19.5179 -19.7894 PRESSURE: 42481000 -38.6428 -314.598 -169.75 -314.598 -478.752 219.696 -169.75 219.696 514.354 GPRESSURE: 42481000 -92.254 -3.40801 -80.754 -170.072 -282.586 153.792 -132.928 -142.421 528.544 PRESSAVG: 42481000 -94.4789 6.42834 80.9563 6.42834 71.7602 24.9009 80.9563 24.9009 -31.3842 GPRESSAVG: 42481000 -91.6503 6.67594 83.7205 5.51795 72.2772 25.5741 80.8895 22.6855 -29.2671 TIMING: 42481000 CPU: 13303.6, 0.00843577/step Wall: 13303.6, 0.00843578/step, 17.6191 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42481000 1935.5639 10359.4475 6880.4851 72.9978 -67456.9920 -763.5263 0.0000 0.0000 22073.0390 -26898.9851 311.9253 -48972.0241 -26719.2521 312.0555 -1.0138 51.2346 311621.2799 -18.0343 -16.2134 PRESSURE: 42481500 -166.291 388.8 465.085 388.8 155.443 370.007 465.085 370.007 -77.8413 GPRESSURE: 42481500 61.942 204.807 189.61 252.368 -9.86814 350.849 401.839 116.414 -101.214 PRESSAVG: 42481500 -52.0688 20.5729 34.7629 20.5729 44.3168 -34.6799 34.7629 -34.6799 -7.52612 GPRESSAVG: 42481500 -51.813 20.9069 33.7985 21.1743 44.7904 -33.7401 34.3889 -33.8911 -7.03733 TIMING: 42481500 CPU: 13307.8, 0.00847865/step Wall: 13307.8, 0.00847865/step, 17.7074 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42481500 1829.8677 10444.2013 6824.6332 87.2021 -67838.6830 -480.0755 0.0000 0.0000 21986.6831 -27146.1711 310.7049 -49132.8542 -26978.6923 310.9540 -29.5631 -16.3800 312329.6848 -5.0927 -4.6866 LDB: ============= START OF LOAD BALANCING ============== 13313.4 LDB: ============== END OF LOAD BALANCING =============== 13313.4 LDB: =============== DONE WITH MIGRATION ================ 13313.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13313.7 LDB: Largest compute 952 load 0.041444 is 13.8% of average load 0.300223 LDB: Average compute 0.010226 is 3.4% of average load 0.300223 LDB: TIME 13313.7 LOAD: AVG 0.300223 MAX 0.326511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13313.7 LOAD: AVG 0.300223 MAX 0.326511 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13313.7 LOAD: AVG 0.300223 MAX 0.316569 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13313.8 LDB: =============== DONE WITH MIGRATION ================ 13313.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42482000 -243.614 -183.437 -206.129 -183.437 498.813 -86.8231 -206.129 -86.8231 312.252 GPRESSURE: 42482000 -73.3645 -186.831 -53.6402 57.3934 443.381 -144.371 -188.83 -167.698 274.19 PRESSAVG: 42482000 -1.3203 44.9225 27.1819 44.9225 51.499 48.1048 27.1819 48.1048 -5.79463 GPRESSAVG: 42482000 -1.30175 44.5438 29.1873 46.0768 52.9286 47.0154 27.8197 49.2649 -6.80344 TIMING: 42482000 CPU: 13312, 0.00850049/step Wall: 13312, 0.00850049/step, 17.7519 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42482000 1851.4370 10265.4626 6828.4525 74.6345 -67668.8944 -644.1177 0.0000 0.0000 22093.4402 -27199.5855 312.2136 -49293.0257 -27020.2641 311.2104 189.1504 214.7353 311243.5777 14.7947 14.9412 PRESSURE: 42482500 -447.116 -13.8092 -265.744 -13.8092 -497.436 442.143 -265.744 442.143 61.5157 GPRESSURE: 42482500 -375.583 -257.771 -301.247 -137.319 -356.49 292.635 -263.456 201.711 -59.743 PRESSAVG: 42482500 6.85278 5.52325 -25.9362 5.52325 5.15118 21.3701 -25.9362 21.3701 0.184159 GPRESSAVG: 42482500 6.93084 4.46255 -24.6516 5.01349 6.30945 21.2785 -28.1022 19.9404 -0.28676 TIMING: 42482500 CPU: 13316.3, 0.00846643/step Wall: 13316.3, 0.00846643/step, 17.6796 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42482500 1947.7182 10411.3872 6809.5642 79.7549 -67767.8113 -573.4075 0.0000 0.0000 21918.6191 -27174.1752 309.7431 -49092.7943 -26996.8987 310.7642 -294.3456 -263.9386 312067.5469 4.0627 4.3178 PRESSURE: 42483000 -265.685 -187.005 125.966 -187.005 -378.222 -165.092 125.966 -165.092 98.1822 GPRESSURE: 42483000 -273.331 -256.997 180.823 -150.658 -206.757 -382.074 303.493 -178.137 -89.0005 PRESSAVG: 42483000 -12.0123 24.4242 19.4973 24.4242 -24.9974 -65.7337 19.4973 -65.7337 -2.10826 GPRESSAVG: 42483000 -11.7551 26.6682 19.0172 24.0469 -24.2838 -65.9772 17.133 -64.9444 -1.58025 TIMING: 42483000 CPU: 13320.5, 0.00851887/step Wall: 13320.5, 0.00851887/step, 17.7879 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42483000 1861.2549 10220.3440 6868.2274 86.9967 -67498.3735 -691.0923 0.0000 0.0000 22066.5026 -27086.1402 311.8329 -49152.6428 -26902.0652 310.1980 -181.9080 -189.6959 310533.5453 -13.0393 -12.5397 PRESSURE: 42483500 -639.014 33.264 215.182 33.264 -383.923 -119.01 215.182 -119.01 177.791 GPRESSURE: 42483500 -599.589 132.879 48.2164 -38.7989 -276.34 -91.5911 262.158 -179.352 -6.36651 PRESSAVG: 42483500 11.9024 39.017 33.7872 39.017 12.3902 -4.13043 33.7872 -4.13043 5.96014 GPRESSAVG: 42483500 12.7053 38.4801 33.2191 39.566 11.5508 -4.32772 31.8953 -5.25761 5.45998 TIMING: 42483500 CPU: 13324.8, 0.00852795/step Wall: 13324.8, 0.00852795/step, 17.8056 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42483500 1787.4836 10447.3809 6895.2099 78.9479 -67510.7556 -796.3518 0.0000 0.0000 21924.5254 -27173.5596 309.8265 -49098.0850 -26994.4366 310.0942 -281.7153 -294.0986 311532.2953 10.0842 9.9054 LDB: ============= START OF LOAD BALANCING ============== 13327 LDB: ============== END OF LOAD BALANCING =============== 13327 LDB: =============== DONE WITH MIGRATION ================ 13327 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13327.4 LDB: Largest compute 754 load 0.037644 is 12.7% of average load 0.295817 LDB: Average compute 0.010234 is 3.5% of average load 0.295817 LDB: TIME 13327.4 LOAD: AVG 0.295817 MAX 0.319909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13327.4 LOAD: AVG 0.295817 MAX 0.319909 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13327.4 LOAD: AVG 0.295817 MAX 0.311409 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13327.4 LDB: =============== DONE WITH MIGRATION ================ 13327.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42484000 720.276 530.753 399.93 530.753 240.491 -328.702 399.93 -328.702 -186.62 GPRESSURE: 42484000 709.349 482.482 359.77 385.455 300.585 -261.504 301.961 -316.873 -175.551 PRESSAVG: 42484000 -69.465 73.6326 -44.0517 73.6326 31.372 -47.9914 -44.0517 -47.9914 9.8634 GPRESSAVG: 42484000 -70.7495 74.7533 -45.8198 73.3907 31.0739 -45.9303 -44.0692 -48.8114 11.2186 TIMING: 42484000 CPU: 13329, 0.00848485/step Wall: 13329, 0.00848485/step, 17.7145 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42484000 1812.9547 10360.2859 6818.2203 82.2780 -67715.9290 -518.8873 0.0000 0.0000 21984.7994 -27176.2779 310.6783 -49161.0772 -27002.6754 310.1043 258.0491 278.1274 311539.7246 -9.4099 -9.4857 PRESSURE: 42484500 -690.861 -117.845 43.199 -117.845 -89.5297 -121.671 43.199 -121.671 -53.8805 GPRESSURE: 42484500 -578.166 -264.493 230.773 -16.1027 -254.532 -129.354 197.93 -131.965 81.0244 PRESSAVG: 42484500 13.6658 23.4461 16.3673 23.4461 -37.3886 9.69892 16.3673 9.69892 -27.4755 GPRESSAVG: 42484500 16.1041 23.4253 17.3625 22.1833 -38.3863 8.71234 14.2959 9.35155 -27.6706 TIMING: 42484500 CPU: 13333.3, 0.00850132/step Wall: 13333.3, 0.00850132/step, 17.7477 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42484500 1847.7624 10412.4173 6843.9116 74.2018 -67688.9682 -619.5159 0.0000 0.0000 21932.0549 -27198.1361 309.9329 -49130.1910 -27021.6768 310.1002 -278.0906 -250.5579 312192.7897 -17.0661 -16.6509 WRITING COORDINATES TO DCD FILE AT STEP 42485000 WRITING COORDINATES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42485000 289.864 -21.24 194.133 -21.24 -387.184 114.407 194.133 114.407 -452.105 GPRESSURE: 42485000 224.262 24.0914 72.9273 -177.206 -328.474 253.765 -79.8691 98.2774 -384.252 PRESSAVG: 42485000 29.3183 -42.2753 -38.2371 -42.2753 -12.0919 11.538 -38.2371 11.538 -7.6022 GPRESSAVG: 42485000 29.7132 -42.8472 -37.232 -41.0544 -10.7187 11.813 -35.5888 12.1169 -8.71613 TIMING: 42485000 CPU: 13337.6, 0.00861356/step Wall: 13337.6, 0.00861356/step, 17.9808 hours remaining, 3839.011719 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: 42485000 1845.8048 10464.2811 6830.7639 90.9811 -67686.9374 -677.3625 0.0000 0.0000 22057.3082 -27075.1608 311.7030 -49132.4690 -26898.4804 311.1444 -183.1418 -162.8214 311201.4229 3.2080 3.4261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42485000 LDB: ============= START OF LOAD BALANCING ============== 13340.7 LDB: ============== END OF LOAD BALANCING =============== 13340.7 LDB: =============== DONE WITH MIGRATION ================ 13340.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13341 LDB: Largest compute 952 load 0.038900 is 13.1% of average load 0.296031 LDB: Average compute 0.010235 is 3.5% of average load 0.296031 LDB: TIME 13341 LOAD: AVG 0.296031 MAX 0.322756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13341 LOAD: AVG 0.296031 MAX 0.322756 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13341 LOAD: AVG 0.296031 MAX 0.312248 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13341 LDB: =============== DONE WITH MIGRATION ================ 13341.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42485500 -260.04 -101.435 -308.259 -101.435 97.4869 141.725 -308.259 141.725 349.564 GPRESSURE: 42485500 -73.5295 2.7127 -287.236 -20.0584 26.8616 89.0646 -97.8786 27.426 294.304 PRESSAVG: 42485500 1.04787 47.8306 -14.6512 47.8306 77.5639 42.441 -14.6512 42.441 -12.9914 GPRESSAVG: 42485500 2.17946 48.2129 -14.2411 47.555 74.4935 44.8952 -13.315 40.0724 -13.1144 TIMING: 42485500 CPU: 13341.9, 0.00852719/step Wall: 13341.9, 0.00852719/step, 17.7993 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42485500 1915.4542 10386.6812 6853.1647 73.4846 -67626.8726 -617.5650 0.0000 0.0000 21914.9526 -27100.7003 309.6913 -49015.6529 -26926.9374 310.6572 62.3370 82.5453 312802.5920 21.8734 21.1862 PRESSURE: 42486000 434.997 3.789 458.879 3.789 -318.338 76.6205 458.879 76.6205 193.29 GPRESSURE: 42486000 440.689 23.6199 372.528 132.69 -301.516 193.122 472.241 -11.7157 272.285 PRESSAVG: 42486000 -65.7479 22.4646 17.984 22.4646 35.6191 13.8578 17.984 13.8578 8.66327 GPRESSAVG: 42486000 -66.1594 19.5852 18.2726 22.1604 37.0258 14.8855 17.9625 14.409 7.36666 TIMING: 42486000 CPU: 13346.1, 0.00845492/step Wall: 13346.1, 0.00845492/step, 17.6473 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42486000 1830.9667 10357.0980 6874.0980 79.7994 -67811.3452 -588.6445 0.0000 0.0000 21963.9119 -27294.1157 310.3831 -49258.0277 -27126.0270 310.4311 103.3161 137.1529 311977.6655 -7.1552 -7.2556 PRESSURE: 42486500 -417.079 -127.3 -244.69 -127.3 381.788 -263.974 -244.69 -263.974 466.285 GPRESSURE: 42486500 -281.852 -25.4451 -378.174 -16.4507 400.6 -192.959 -202.054 -305.694 340.943 PRESSAVG: 42486500 -16.5291 -1.17582 61.8918 -1.17582 6.15617 60.9192 61.8918 60.9192 -13.4703 GPRESSAVG: 42486500 -16.3425 -1.36875 62.657 0.231714 5.30222 59.5993 58.9716 60.9541 -12.3116 TIMING: 42486500 CPU: 13350.3, 0.00838167/step Wall: 13350.3, 0.00838167/step, 17.4932 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42486500 1940.0904 10361.2413 6852.5615 80.2031 -67816.7669 -468.8098 0.0000 0.0000 21843.7009 -27207.7794 308.6844 -49051.4803 -27040.8235 309.5301 143.6646 153.2301 312199.1498 -7.9478 -7.7840 LDB: ============= START OF LOAD BALANCING ============== 13354.2 LDB: ============== END OF LOAD BALANCING =============== 13354.2 LDB: =============== DONE WITH MIGRATION ================ 13354.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13354.6 LDB: Largest compute 140 load 0.038508 is 13.1% of average load 0.295029 LDB: Average compute 0.010192 is 3.5% of average load 0.295029 LDB: TIME 13354.6 LOAD: AVG 0.295029 MAX 0.327994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13354.6 LOAD: AVG 0.295029 MAX 0.327994 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13354.6 LOAD: AVG 0.295029 MAX 0.310941 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13354.6 LDB: =============== DONE WITH MIGRATION ================ 13354.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42487000 324.639 249.55 80.0499 249.55 -110.017 17.441 80.0499 17.441 -201.807 GPRESSURE: 42487000 304.73 373.133 -1.76287 63.8568 -2.96729 -0.769592 217.248 141.245 -172.255 PRESSAVG: 42487000 61.0748 29.4162 -1.94223 29.4162 -10.8143 48.5245 -1.94223 48.5245 -0.554928 GPRESSAVG: 42487000 61.4104 30.8651 -2.81938 30.1964 -12.4288 47.4446 -2.60307 51.3628 -2.8019 TIMING: 42487000 CPU: 13354.5, 0.0084802/step Wall: 13354.5, 0.0084802/step, 17.6977 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42487000 1871.4268 10426.5766 6853.1729 79.3098 -67910.1017 -435.0248 0.0000 0.0000 21845.5228 -27269.1175 308.7101 -49114.6403 -27103.9565 310.0031 4.2714 43.1692 310785.1456 16.5685 15.3932 PRESSURE: 42487500 -474.704 48.4548 161.097 48.4548 37.7778 -143.869 161.097 -143.869 734.491 GPRESSURE: 42487500 -492.803 6.55353 211.487 -51.7382 254.906 -236.143 223.032 -162.106 669.812 PRESSAVG: 42487500 4.33589 9.28296 70.7232 9.28296 -6.00478 76.2897 70.7232 76.2897 32.3153 GPRESSAVG: 42487500 3.99625 7.48487 69.9476 9.08098 -6.43012 77.1155 72.4453 72.4767 32.5545 TIMING: 42487500 CPU: 13358.7, 0.00843705/step Wall: 13358.7, 0.00843705/step, 17.6065 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42487500 1816.8838 10313.5817 6873.7953 77.2982 -67906.8344 -530.3972 0.0000 0.0000 21813.6644 -27542.0081 308.2599 -49355.6725 -27367.1545 309.7320 99.1885 143.9715 311211.9561 10.2155 10.0402 PRESSURE: 42488000 -357.911 -200.767 61.1005 -200.767 -93.523 200.619 61.1005 200.619 -653.923 GPRESSURE: 42488000 -311.394 -86.7142 -80.5287 32.7934 -157.55 67.9195 -32.4185 307.354 -553.464 PRESSAVG: 42488000 -18.1425 31.5077 67.6961 31.5077 -1.36398 -0.326367 67.6961 -0.326367 12.6486 GPRESSAVG: 42488000 -17.6879 32.0896 66.1454 31.0787 -0.881563 0.174298 66.575 -2.17135 13.705 TIMING: 42488000 CPU: 13363, 0.00849763/step Wall: 13363, 0.00849763/step, 17.7317 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42488000 1855.4816 10474.2077 6834.8311 88.9725 -67590.8574 -838.5959 0.0000 0.0000 21780.3745 -27395.5859 307.7895 -49175.9604 -27230.4689 308.9948 -368.4523 -340.8026 311136.6188 -2.2859 -1.6215 LDB: ============= START OF LOAD BALANCING ============== 13367.8 LDB: ============== END OF LOAD BALANCING =============== 13367.8 LDB: =============== DONE WITH MIGRATION ================ 13367.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13368.1 LDB: Largest compute 754 load 0.038511 is 13.0% of average load 0.296924 LDB: Average compute 0.010247 is 3.5% of average load 0.296924 LDB: TIME 13368.1 LOAD: AVG 0.296924 MAX 0.316969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13368.1 LOAD: AVG 0.296924 MAX 0.316969 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13368.1 LOAD: AVG 0.296924 MAX 0.312947 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13368.1 LDB: =============== DONE WITH MIGRATION ================ 13368.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42488500 -569.256 -138.022 49.0682 -138.022 -548.865 66.4845 49.0682 66.4845 -825.276 GPRESSURE: 42488500 -551.077 -271.228 -6.54745 -220.725 -564.876 14.446 -71.0431 -92.3548 -770.12 PRESSAVG: 42488500 -22.0957 45.9009 20.7722 45.9009 -12.8589 58.8789 20.7722 58.8789 -1.19062 GPRESSAVG: 42488500 -21.5182 46.3978 20.4109 48.1537 -12.5789 59.6492 19.3109 56.1796 -3.5013 TIMING: 42488500 CPU: 13367.2, 0.0085158/step Wall: 13367.2, 0.0085158/step, 17.7685 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42488500 1879.1103 10434.5201 6818.3566 88.0171 -67622.1461 -781.2132 0.0000 0.0000 21856.4669 -27326.8883 308.8648 -49183.3551 -27160.4933 309.7012 -647.7990 -628.6908 311279.5939 -12.0484 -12.5328 PRESSURE: 42489000 664.475 -94.6662 495.189 -94.6662 167.914 -161.994 495.189 -161.994 135.025 GPRESSURE: 42489000 633.777 58.8546 490.795 -237.991 184.877 -171.844 308.06 -219.488 105.741 PRESSAVG: 42489000 -36.4375 2.89362 -31.2454 2.89362 12.8882 -51.7567 -31.2454 -51.7567 24.6714 GPRESSAVG: 42489000 -37.5491 3.13185 -29.9956 0.4088 11.8175 -53.2384 -31.6352 -50.2512 25.2219 TIMING: 42489000 CPU: 13371.5, 0.00843032/step Wall: 13371.5, 0.00843032/step, 17.5889 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42489000 1919.3724 10405.0940 6878.9761 85.0154 -67922.8493 -486.3799 0.0000 0.0000 21946.6489 -27174.1224 310.1392 -49120.7713 -27005.7145 309.6714 322.4717 308.1316 311013.5056 0.3740 -0.1699 PRESSURE: 42489500 -505.133 -164.864 -168.229 -164.864 -273.557 -211.575 -168.229 -211.575 -239.244 GPRESSURE: 42489500 -424.803 -58.1194 -256.447 -138.717 -304.625 -291.133 -167.447 -184.938 -243.377 PRESSAVG: 42489500 5.06872 34.3306 -52.9775 34.3306 14.2643 -24.1406 -52.9775 -24.1406 37.9538 GPRESSAVG: 42489500 3.6886 34.904 -53.5704 33.0096 13.3339 -21.5663 -52.9071 -23.2168 36.9331 TIMING: 42489500 CPU: 13375.6, 0.00834786/step Wall: 13375.6, 0.00834786/step, 17.4157 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42489500 1840.7433 10374.7676 6878.3185 78.7913 -67597.6724 -698.0449 0.0000 0.0000 22060.1920 -27062.9044 311.7437 -49123.0965 -26894.6196 311.3884 -339.3112 -324.2682 311271.4932 19.0956 17.9852 LDB: ============= START OF LOAD BALANCING ============== 13381.2 LDB: ============== END OF LOAD BALANCING =============== 13381.2 LDB: =============== DONE WITH MIGRATION ================ 13381.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13381.6 LDB: Largest compute 754 load 0.038508 is 13.0% of average load 0.295894 LDB: Average compute 0.010211 is 3.5% of average load 0.295894 LDB: TIME 13381.6 LOAD: AVG 0.295894 MAX 0.319879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13381.6 LOAD: AVG 0.295894 MAX 0.319879 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13381.6 LOAD: AVG 0.295894 MAX 0.311223 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13381.6 LDB: =============== DONE WITH MIGRATION ================ 13381.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42490000 WRITING COORDINATES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42490000 -461.594 -548.629 -103.049 -548.629 -505.446 77.3084 -103.049 77.3084 -84.6388 GPRESSURE: 42490000 -415.908 -500.621 -249.646 -279.015 -518.721 -30.5284 -219.264 -50.4152 -73.4749 PRESSAVG: 42490000 6.36115 45.0504 -11.2035 45.0504 -12.556 -69.695 -11.2035 -69.695 17.5377 GPRESSAVG: 42490000 3.5924 41.8891 -9.20764 45.635 -12.9384 -70.3452 -11.6878 -67.7662 18.1703 TIMING: 42490000 CPU: 13379.8, 0.0084244/step Wall: 13379.8, 0.0084244/step, 17.5742 hours remaining, 3839.011719 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: 42490000 1896.2901 10540.8471 6850.3436 78.1516 -67630.2298 -639.8467 0.0000 0.0000 21896.8674 -27007.5766 309.4357 -48904.4440 -26839.4306 310.8710 -350.5595 -336.0349 312061.6977 3.7809 2.9414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42490000 PRESSURE: 42490500 31.5869 -21.3193 183.554 -21.3193 160.078 -83.6741 183.554 -83.6741 -15.3129 GPRESSURE: 42490500 129.208 -54.1642 229.711 9.39332 46.0706 -15.2415 252.915 -15.8966 7.92476 PRESSAVG: 42490500 -12.309 29.458 23.7741 29.458 -5.53348 -43.806 23.7741 -43.806 6.60809 GPRESSAVG: 42490500 -13.2012 30.2983 23.3892 28.7019 -5.72116 -41.8259 22.9839 -43.8881 6.18391 TIMING: 42490500 CPU: 13384, 0.00831666/step Wall: 13384, 0.00831666/step, 17.3483 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42490500 1865.3310 10423.0801 6879.3521 82.0453 -67696.5443 -620.7004 0.0000 0.0000 21883.6394 -27183.7967 309.2488 -49067.4362 -27012.5369 309.9745 58.7839 61.0677 311242.4015 -3.7448 -4.2461 PRESSURE: 42491000 15.4816 269.028 -351.945 269.028 -102.88 -39.4247 -351.945 -39.4247 318.741 GPRESSURE: 42491000 33.2597 359.524 -333.081 20.4824 -134.944 -36.5012 -57.3691 188.479 329.125 PRESSAVG: 42491000 -37.9168 49.329 7.52435 49.329 -21.9149 -4.64381 7.52435 -4.64381 -24.6295 GPRESSAVG: 42491000 -37.5695 51.4726 6.42433 50.1277 -22.2559 -6.93782 7.57805 -4.79356 -26.4341 TIMING: 42491000 CPU: 13388.2, 0.0083017/step Wall: 13388.2, 0.00830169/step, 17.3159 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42491000 1874.1053 10634.6008 6868.3552 94.9844 -67942.0564 -426.9065 0.0000 0.0000 21923.7317 -26973.1856 309.8153 -48896.9173 -26803.0603 311.1948 77.1144 75.8136 312849.5781 -28.1537 -28.7532 PRESSURE: 42491500 98.7315 113.504 -211.336 113.504 -141.978 218.543 -211.336 218.543 -56.2652 GPRESSURE: 42491500 322.459 144.568 -237.607 191.314 -291.576 216.173 -98.1709 165.519 -11.0129 PRESSAVG: 42491500 10.7865 78.2693 3.87937 78.2693 -89.5895 0.857851 3.87937 0.857851 -24.3829 GPRESSAVG: 42491500 12.1676 77.5194 3.77032 79.1122 -90.4389 2.8864 0.409043 0.801995 -25.5802 TIMING: 42491500 CPU: 13392.3, 0.0083081/step Wall: 13392.3, 0.0083081/step, 17.3282 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42491500 1889.0649 10351.6392 6886.8932 83.8884 -67650.9544 -556.8832 0.0000 0.0000 22125.7131 -26870.6388 312.6696 -48996.3520 -26687.7645 311.3928 -33.1704 6.6234 311833.4530 -34.3953 -34.6172 LDB: ============= START OF LOAD BALANCING ============== 13394.5 LDB: ============== END OF LOAD BALANCING =============== 13394.5 LDB: =============== DONE WITH MIGRATION ================ 13394.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13394.9 LDB: Largest compute 138 load 0.038200 is 12.9% of average load 0.295714 LDB: Average compute 0.010220 is 3.5% of average load 0.295714 LDB: TIME 13394.9 LOAD: AVG 0.295714 MAX 0.313358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13394.9 LOAD: AVG 0.295714 MAX 0.313358 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13394.9 LOAD: AVG 0.295714 MAX 0.311536 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13394.9 LDB: =============== DONE WITH MIGRATION ================ 13394.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42492000 -11.8392 82.2103 -149.498 82.2103 -118.751 -259.668 -149.498 -259.668 73.6158 GPRESSURE: 42492000 91.809 35.9595 -102.729 4.90385 -106.26 -178.975 -198.786 -265.749 -13.5657 PRESSAVG: 42492000 9.86326 49.5237 -11.3223 49.5237 -50.9068 -22.0211 -11.3223 -22.0211 -29.2071 GPRESSAVG: 42492000 9.2498 48.5459 -12.8642 51.6364 -48.9975 -21.4764 -10.7074 -21.2246 -29.6524 TIMING: 42492000 CPU: 13396.5, 0.00831473/step Wall: 13396.5, 0.00831473/step, 17.3408 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42492000 1867.3486 10403.0868 6893.5181 81.7912 -67351.8151 -816.0451 0.0000 0.0000 21778.5823 -27143.5332 307.7641 -48922.1156 -26978.7305 310.7009 -18.9916 -9.3388 311497.1620 -23.4169 -23.1334 PRESSURE: 42492500 -932.001 -33.815 151.662 -33.815 255.14 -194.885 151.662 -194.885 -380.772 GPRESSURE: 42492500 -777.341 -184.313 249.412 -10.3505 127.102 -335.938 184.252 -302.562 -349.065 PRESSAVG: 42492500 47.5847 38.0389 -33.1647 38.0389 3.04784 74.1101 -33.1647 74.1101 4.65339 GPRESSAVG: 42492500 47.5249 37.3599 -32.6668 36.9988 3.76354 72.556 -33.5244 74.0763 5.57006 TIMING: 42492500 CPU: 13400.6, 0.00823344/step Wall: 13400.6, 0.00823344/step, 17.1702 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42492500 1905.9007 10495.2158 6891.6010 75.9282 -67584.7024 -658.3737 0.0000 0.0000 21806.3788 -27068.0517 308.1570 -48874.4305 -26898.7056 310.3291 -352.5445 -333.1015 311890.4749 18.4286 18.9528 PRESSURE: 42493000 210.108 -249.089 -96.2127 -249.089 -69.2423 -217.088 -96.2127 -217.088 370.178 GPRESSURE: 42493000 277.143 -285.779 -193.395 -112.45 -75.4107 -309.532 78.2493 -145.113 385.768 PRESSAVG: 42493000 -39.2899 56.5586 -6.45722 56.5586 -4.15193 50.4755 -6.45722 50.4755 3.03611 GPRESSAVG: 42493000 -39.3332 55.9674 -5.85037 58.4792 -4.39923 49.3078 -7.67689 50.0754 3.23105 TIMING: 42493000 CPU: 13404.7, 0.00827312/step Wall: 13404.7, 0.00827312/step, 17.2517 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42493000 1833.5318 10458.5809 6898.0866 80.0758 -67952.0192 -555.3672 0.0000 0.0000 22009.0194 -27228.0918 311.0206 -49237.1112 -27060.1555 309.7227 170.3477 195.8336 310980.3653 -13.4686 -13.5005 LDB: ============= START OF LOAD BALANCING ============== 13407.8 LDB: ============== END OF LOAD BALANCING =============== 13407.8 LDB: =============== DONE WITH MIGRATION ================ 13407.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13408.1 LDB: Largest compute 138 load 0.039469 is 13.4% of average load 0.295090 LDB: Average compute 0.010199 is 3.5% of average load 0.295090 LDB: TIME 13408.1 LOAD: AVG 0.29509 MAX 0.315057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13408.1 LOAD: AVG 0.29509 MAX 0.315057 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13408.1 LOAD: AVG 0.29509 MAX 0.311083 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13408.1 LDB: =============== DONE WITH MIGRATION ================ 13408.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42493500 582.14 -414.765 -525.932 -414.765 -283.897 458.354 -525.932 458.354 -343.18 GPRESSURE: 42493500 334.611 -258.639 -622.782 -460.898 -198.183 325.408 -511.579 251.935 -189.411 PRESSAVG: 42493500 46.4533 54.297 -54.504 54.297 -51.6886 0.108867 -54.504 0.108867 24.3982 GPRESSAVG: 42493500 47.2412 54.5824 -56.7614 52.7081 -50.052 -0.629674 -54.971 0.610588 23.0287 TIMING: 42493500 CPU: 13408.9, 0.00839775/step Wall: 13408.9, 0.00839775/step, 17.5105 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42493500 1860.7374 10413.1392 6923.0429 86.6389 -67457.9815 -770.5130 0.0000 0.0000 21868.0963 -27076.8397 309.0291 -48944.9360 -26908.4888 310.2840 -14.9790 -17.6609 311194.6185 6.3876 6.7393 PRESSURE: 42494000 345.093 -65.4636 241.766 -65.4636 148.224 -146.021 241.766 -146.021 977.823 GPRESSURE: 42494000 333.283 120.589 333.466 -3.64884 168.591 -250.43 132.449 -346.035 1012.31 PRESSAVG: 42494000 95.6295 40.1204 1.90207 40.1204 -20.0612 7.05885 1.90207 7.05885 -14.335 GPRESSAVG: 42494000 96.874 40.5134 4.77278 41.1438 -17.6414 7.39889 1.81515 8.53433 -15.5174 TIMING: 42494000 CPU: 13413.1, 0.00837918/step Wall: 13413.1, 0.00837918/step, 17.4706 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42494000 1835.3843 10520.5183 6859.5140 85.0057 -67607.3885 -632.2995 0.0000 0.0000 21900.9163 -27038.3494 309.4929 -48939.2657 -26873.4296 310.2116 490.3802 504.7280 311059.5278 20.4111 21.2384 PRESSURE: 42494500 161.146 172.809 -251.75 172.809 326.228 -272.379 -251.75 -272.379 -798.721 GPRESSURE: 42494500 258.972 164.527 -445.783 146.529 183.639 -185.164 -61.8588 -149.922 -688.994 PRESSAVG: 42494500 81.2738 46.2689 -49.623 46.2689 -71.787 -31.2194 -49.623 -31.2194 -25.2354 GPRESSAVG: 42494500 80.5693 46.7309 -51.4286 45.5011 -70.7474 -30.4365 -49.9693 -30.9203 -24.0176 TIMING: 42494500 CPU: 13417.4, 0.00854687/step Wall: 13417.4, 0.00854687/step, 17.819 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42494500 1899.4593 10368.6296 6864.7417 86.8428 -67693.7717 -680.9884 0.0000 0.0000 22024.0276 -27131.0590 311.2327 -49155.0867 -26959.5521 310.9558 -103.7826 -82.1274 311220.0154 -5.2495 -4.7319 LDB: ============= START OF LOAD BALANCING ============== 13421.3 LDB: ============== END OF LOAD BALANCING =============== 13421.3 LDB: =============== DONE WITH MIGRATION ================ 13421.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13421.6 LDB: Largest compute 138 load 0.041419 is 14.0% of average load 0.295800 LDB: Average compute 0.010213 is 3.5% of average load 0.295800 LDB: TIME 13421.6 LOAD: AVG 0.2958 MAX 0.321087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13421.6 LOAD: AVG 0.2958 MAX 0.321087 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13421.6 LOAD: AVG 0.2958 MAX 0.311664 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13421.6 LDB: =============== DONE WITH MIGRATION ================ 13421.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42495000 WRITING COORDINATES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42495000 417.728 170.339 -374.413 170.339 -152.526 122.626 -374.413 122.626 -276.059 GPRESSURE: 42495000 414.69 118.163 -509.448 264.074 -212.252 197.152 -308.666 230.047 -56.8405 PRESSAVG: 42495000 81.0869 57.9584 -45.207 57.9584 -24.9856 -5.49491 -45.207 -5.49491 -23.9584 GPRESSAVG: 42495000 80.1641 60.1861 -43.9435 57.4021 -24.1605 -3.90128 -44.0403 -4.10926 -22.7021 TIMING: 42495000 CPU: 13421.6, 0.00839152/step Wall: 13421.6, 0.00839152/step, 17.494 hours remaining, 3839.011719 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: 42495000 1846.2047 10291.8041 6844.7402 78.3459 -67644.1056 -697.4687 0.0000 0.0000 22211.9908 -27068.4886 313.8889 -49280.4795 -26889.6802 310.2901 -3.6186 48.5324 311376.9109 10.7143 11.1005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42495000 PRESSURE: 42495500 440.025 22.8538 -80.7172 22.8538 458.976 -2.44171 -80.7172 -2.44171 61.2922 GPRESSURE: 42495500 469.742 80.0193 -49.5867 -49.5514 627.962 61.3923 97.4846 -36.3766 -71.3195 PRESSAVG: 42495500 82.008 0.257208 58.4965 0.257208 -28.4504 44.8918 58.4965 44.8918 -48.1602 GPRESSAVG: 42495500 81.8977 0.416758 59.86 0.414328 -28.2742 45.2129 59.7407 44.5141 -46.0556 TIMING: 42495500 CPU: 13425.7, 0.0083432/step Wall: 13425.7, 0.00834319/step, 17.3921 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42495500 1880.2274 10336.0672 6852.7139 89.3542 -67709.7355 -427.2088 0.0000 0.0000 21902.2559 -27076.3257 309.5118 -48978.5816 -26900.1786 310.5736 320.0978 342.1282 310745.7769 1.7991 2.5226 PRESSURE: 42496000 275.28 -173.705 172.046 -173.705 -555.791 -66.9494 172.046 -66.9494 -178.105 GPRESSURE: 42496000 129.589 -131.464 259.404 -435.181 -354.963 -3.49835 132.424 166.77 -194.192 PRESSAVG: 42496000 52.1929 67.7313 -18.8723 67.7313 -78.6695 11.6378 -18.8723 11.6378 -2.89259 GPRESSAVG: 42496000 51.4001 66.0139 -19.5084 68.0623 -77.6907 12.0909 -18.7688 13.0227 -3.25867 TIMING: 42496000 CPU: 13429.9, 0.00832959/step Wall: 13429.9, 0.00832959/step, 17.3626 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42496000 1920.8630 10368.2332 6871.1826 78.1640 -67878.8712 -412.1219 0.0000 0.0000 21932.0238 -27120.5263 309.9325 -49052.5501 -26951.7579 310.0700 -152.8719 -139.8551 312041.3699 -9.7897 -9.8497 LDB: ============= START OF LOAD BALANCING ============== 13434.6 LDB: ============== END OF LOAD BALANCING =============== 13434.6 LDB: =============== DONE WITH MIGRATION ================ 13434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13435 LDB: Largest compute 754 load 0.036978 is 12.5% of average load 0.296146 LDB: Average compute 0.010204 is 3.4% of average load 0.296146 LDB: TIME 13435 LOAD: AVG 0.296146 MAX 0.319967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13435 LOAD: AVG 0.296146 MAX 0.319967 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13435 LOAD: AVG 0.296146 MAX 0.311924 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13435 LDB: =============== DONE WITH MIGRATION ================ 13435 Info: useSync: 1 useProxySync: 0 PRESSURE: 42496500 -211.324 11.3697 517.95 11.3697 83.4051 285.332 517.95 285.332 214.286 GPRESSURE: 42496500 -186.521 -68.2366 208.788 33.0442 211.26 243.619 587.058 393.65 132.669 PRESSAVG: 42496500 25.5713 14.4746 35.5183 14.4746 -16.4499 7.92573 35.5183 7.92573 10.9301 GPRESSAVG: 42496500 26.0584 14.5715 33.8721 15.1468 -17.7635 7.32862 34.9337 7.60763 10.3115 TIMING: 42496500 CPU: 13434.1, 0.00830291/step Wall: 13434.1, 0.00830291/step, 17.3058 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42496500 1813.0295 10358.3375 6874.5649 87.6794 -67633.4918 -585.3653 0.0000 0.0000 21913.2920 -27171.9538 309.6678 -49085.2458 -26994.0674 309.6026 28.7894 52.4692 310234.9498 6.6839 6.2021 PRESSURE: 42497000 207.467 -276.822 199.325 -276.822 -186.249 96.0377 199.325 96.0377 -153.447 GPRESSURE: 42497000 217.323 -247.421 135.758 -204.089 -237.767 26.2363 408.967 196.306 26.5423 PRESSAVG: 42497000 64.4434 8.00741 5.00413 8.00741 -62.3765 48.5875 5.00413 48.5875 24.6765 GPRESSAVG: 42497000 64.6717 9.0002 5.49834 6.05842 -62.2382 46.9434 5.01565 49.3361 24.8287 TIMING: 42497000 CPU: 13438.2, 0.00835122/step Wall: 13438.2, 0.00835122/step, 17.4053 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42497000 1849.9793 10329.1182 6859.9758 75.0713 -67482.4682 -658.7793 0.0000 0.0000 22095.0188 -26932.0841 312.2359 -49027.1029 -26754.9327 310.5290 -44.0766 2.0327 311351.3620 8.9145 9.0874 PRESSURE: 42497500 29.4739 124.744 -102.062 124.744 4.2674 -416.569 -102.062 -416.569 -405.838 GPRESSURE: 42497500 17.1662 32.9078 -95.5398 130.774 -27.9426 -302.147 -110.415 -388.714 -277.89 PRESSAVG: 42497500 -4.50345 18.1509 96.6234 18.1509 9.30972 34.7248 96.6234 34.7248 -24.8948 GPRESSAVG: 42497500 -5.0588 17.6847 96.9008 20.171 9.32677 35.4835 95.5044 34.1268 -26.0016 TIMING: 42497500 CPU: 13442.4, 0.00835428/step Wall: 13442.4, 0.00835428/step, 17.4105 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42497500 1866.9472 10363.6702 6891.8204 91.2284 -67561.5567 -757.6445 0.0000 0.0000 22023.9622 -27081.5728 311.2317 -49105.5350 -26910.8343 310.5055 -124.0323 -96.2223 310207.4946 -6.6962 -7.2445 LDB: ============= START OF LOAD BALANCING ============== 13448 LDB: ============== END OF LOAD BALANCING =============== 13448 LDB: =============== DONE WITH MIGRATION ================ 13448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13448.3 LDB: Largest compute 140 load 0.038778 is 13.1% of average load 0.295431 LDB: Average compute 0.010193 is 3.5% of average load 0.295431 LDB: TIME 13448.3 LOAD: AVG 0.295431 MAX 0.319937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13448.3 LOAD: AVG 0.295431 MAX 0.319937 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13448.3 LOAD: AVG 0.295431 MAX 0.3113 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13448.3 LDB: =============== DONE WITH MIGRATION ================ 13448.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42498000 424.967 168.421 -16.3625 168.421 540.271 -5.75255 -16.3625 -5.75255 1089.34 GPRESSURE: 42498000 590.547 198.652 -101.311 140.817 516.206 -3.0493 -223.442 -156.349 1064.16 PRESSAVG: 42498000 0.042934 3.286 -10.1672 3.286 26.5408 5.11443 -10.1672 5.11443 10.862 GPRESSAVG: 42498000 -0.386553 4.05285 -10.6534 1.96377 29.1504 6.64998 -9.54382 5.20792 11.5222 TIMING: 42498000 CPU: 13446.6, 0.00840615/step Wall: 13446.6, 0.00840615/step, 17.5175 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42498000 1878.1765 10523.4002 6902.8121 70.9818 -68161.1003 -327.9013 0.0000 0.0000 21983.7468 -27129.8842 310.6634 -49113.6310 -26960.2175 311.7738 684.8606 723.6364 310325.5160 12.4819 13.4287 PRESSURE: 42498500 -113.351 247.423 198.04 247.423 -41.4983 -62.7269 198.04 -62.7269 -251.041 GPRESSURE: 42498500 89.5113 281.161 76.6328 253.507 -26.9252 43.4805 229.632 136.229 -455.978 PRESSAVG: 42498500 11.2914 0.526854 8.95183 0.526854 14.6545 -17.9705 8.95183 -17.9705 -2.52855 GPRESSAVG: 42498500 12.3271 -0.215542 9.30763 2.53881 14.0115 -18.0455 7.78809 -16.4643 -2.79717 TIMING: 42498500 CPU: 13450.8, 0.00832791/step Wall: 13450.8, 0.00832791/step, 17.3533 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42498500 1887.8402 10337.0136 6867.7892 82.2867 -67401.9461 -779.4029 0.0000 0.0000 22210.3447 -26796.0744 313.8656 -49006.4191 -26630.4795 311.1703 -135.2965 -131.1307 311508.8293 7.8058 7.8471 PRESSURE: 42499000 166.824 -121.032 144.334 -121.032 303.209 9.44845 144.334 9.44845 315.899 GPRESSURE: 42499000 152.778 -351.543 -14.1663 -271.888 397.396 119.078 303.47 110.831 336.442 PRESSAVG: 42499000 -37.0661 44.4732 35.7889 44.4732 -18.134 -45.6507 35.7889 -45.6507 -10.1991 GPRESSAVG: 42499000 -37.3284 42.4915 36.14 43.3811 -21.0498 -44.6898 34.31 -45.8605 -8.7781 TIMING: 42499000 CPU: 13455, 0.00835797/step Wall: 13455, 0.00835797/step, 17.4148 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42499000 1872.6032 10348.3037 6882.5293 71.7279 -67637.8367 -650.6327 0.0000 0.0000 22054.8640 -27058.4413 311.6684 -49113.3053 -26889.0352 311.4555 261.9771 295.5387 310494.3447 -21.7998 -22.3854 PRESSURE: 42499500 -373.253 87.6289 10.0289 87.6289 563.44 -1.27632 10.0289 -1.27632 -163.603 GPRESSURE: 42499500 -271.826 8.27372 -38.0917 154.209 465.999 -135.14 -9.69036 179.098 -76.2136 PRESSAVG: 42499500 4.29133 6.46013 1.20439 6.46013 0.656157 -5.13983 1.20439 -5.13983 -17.7546 GPRESSAVG: 42499500 3.36509 8.80319 0.641166 9.75623 0.780021 -5.93753 2.36659 -4.68737 -16.5342 TIMING: 42499500 CPU: 13459.2, 0.00842357/step Wall: 13459.2, 0.00842357/step, 17.5503 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42499500 1853.0389 10440.1280 6886.2903 103.4052 -67604.2880 -559.9833 0.0000 0.0000 22075.1293 -26806.2796 311.9548 -48881.4089 -26631.6459 311.8670 8.8613 39.3198 310958.0509 -4.2690 -4.1297 LDB: ============= START OF LOAD BALANCING ============== 13461.4 LDB: ============== END OF LOAD BALANCING =============== 13461.4 LDB: =============== DONE WITH MIGRATION ================ 13461.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13461.7 LDB: Largest compute 754 load 0.039919 is 13.5% of average load 0.296612 LDB: Average compute 0.010237 is 3.5% of average load 0.296612 LDB: TIME 13461.8 LOAD: AVG 0.296612 MAX 0.315163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13461.8 LOAD: AVG 0.296612 MAX 0.315163 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13461.8 LOAD: AVG 0.296612 MAX 0.312632 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13461.8 LDB: =============== DONE WITH MIGRATION ================ 13461.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42500000 646.538 174.313 -101.031 174.313 198.189 64.6457 -101.031 64.6457 -35.4928 GPRESSURE: 42500000 505.376 236.843 16.8268 -12.703 348.809 22.852 -172.2 121.574 -6.51201 PRESSAVG: 42500000 47.7453 -26.289 7.43292 -26.289 -5.49894 -59.092 7.43292 -59.092 -14.2353 GPRESSAVG: 42500000 47.7689 -26.6722 9.54285 -24.9538 -5.75812 -58.8924 4.9276 -59.4079 -14.9382 TIMING: 42500000 CPU: 13463.4, 0.00838924/step Wall: 13463.4, 0.00838924/step, 17.4776 hours remaining, 3839.011719 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: 42500000 1838.2649 10417.0844 6900.1961 68.6746 -67779.8270 -502.8954 0.0000 0.0000 21990.2734 -27068.2290 310.7557 -49058.5024 -26900.7424 311.4293 269.7445 282.5575 310938.1945 9.3370 9.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500000 WRITING COORDINATES TO DCD FILE AT STEP 42500000 WRITING COORDINATES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42500500 -211.478 45.1981 -61.6157 45.1981 -744.101 17.6984 -61.6157 17.6984 -213.991 GPRESSURE: 42500500 -178.701 -54.2707 12.3426 199.931 -611.187 -23.5511 -145.459 -276.179 -350.239 PRESSAVG: 42500500 29.7098 55.532 -11.5555 55.532 -23.2363 6.00486 -11.5555 6.00486 -1.99879 GPRESSAVG: 42500500 27.7874 54.8373 -10.2219 54.3857 -23.3358 7.16835 -11.0409 4.42764 -1.83528 TIMING: 42500500 CPU: 13467.5, 0.00835729/step Wall: 13467.5, 0.00835729/step, 17.4099 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42500500 1893.1505 10367.8021 6895.4892 86.5887 -67411.1257 -827.9123 0.0000 0.0000 21763.0586 -27232.9489 307.5448 -48996.0075 -27062.2824 310.3549 -389.8567 -380.0423 311103.2825 1.4916 0.8721 PRESSURE: 42501000 -359.076 139.832 266.725 139.832 102.618 -314.171 266.725 -314.171 -361.105 GPRESSURE: 42501000 -330.918 215.858 227.741 54.8385 -27.2796 -316.214 -69.0964 -246.499 -239.797 PRESSAVG: 42501000 49.1776 -35.0706 -25.5787 -35.0706 -76.4104 -35.5232 -25.5787 -35.5232 -16.8309 GPRESSAVG: 42501000 50.3994 -34.2104 -28.0947 -35.4834 -79.2208 -36.6529 -26.1306 -33.4615 -15.3418 TIMING: 42501000 CPU: 13471.7, 0.00839672/step Wall: 13471.7, 0.00839672/step, 17.4908 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42501000 1892.2196 10454.6894 6844.7428 85.1369 -67717.1091 -609.3260 0.0000 0.0000 21922.0806 -27127.5659 309.7920 -49049.6465 -26950.5211 310.1496 -205.8544 -199.3314 310384.3533 -14.6879 -14.7211 LDB: ============= START OF LOAD BALANCING ============== 13474.8 LDB: ============== END OF LOAD BALANCING =============== 13474.8 LDB: =============== DONE WITH MIGRATION ================ 13474.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13475.2 LDB: Largest compute 134 load 0.038627 is 13.0% of average load 0.296394 LDB: Average compute 0.010258 is 3.5% of average load 0.296394 LDB: TIME 13475.2 LOAD: AVG 0.296394 MAX 0.324583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13475.2 LOAD: AVG 0.296394 MAX 0.324583 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13475.2 LOAD: AVG 0.296394 MAX 0.312476 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13475.2 LDB: =============== DONE WITH MIGRATION ================ 13475.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42501500 -710.955 -42.7601 673.794 -42.7601 236.233 79.921 673.794 79.921 -220.039 GPRESSURE: 42501500 -598.407 -57.5346 576.584 -19.5834 231.603 29.8611 679.641 11.0616 -128.673 PRESSAVG: 42501500 29.0148 -54.2523 -20.6813 -54.2523 -4.43447 17.6117 -20.6813 17.6117 -15.2987 GPRESSAVG: 42501500 28.3472 -56.0757 -20.6595 -55.6114 -4.71445 19.092 -21.8664 14.4646 -15.7574 TIMING: 42501500 CPU: 13476, 0.00841985/step Wall: 13476, 0.00841985/step, 17.5378 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42501500 1928.4021 10360.4998 6906.7778 81.9294 -67834.6043 -562.6740 0.0000 0.0000 21820.0434 -27299.6258 308.3501 -49119.6692 -27132.9817 310.7120 -231.5869 -165.1591 311632.7978 3.0939 2.6251 PRESSURE: 42502000 292.884 -162.219 -59.8266 -162.219 96.9113 169.593 -59.8266 169.593 157.19 GPRESSURE: 42502000 433.944 -88.4142 -135.415 -182.975 32.1664 -27.9984 31.4586 208.484 108.615 PRESSAVG: 42502000 38.0017 17.0336 29.5715 17.0336 38.8944 -26.069 29.5715 -26.069 24.6491 GPRESSAVG: 42502000 40.2894 15.6597 30.5473 17.0408 39.26 -25.9097 30.1408 -23.6662 24.559 TIMING: 42502000 CPU: 13480.1, 0.00833425/step Wall: 13480.1, 0.00833425/step, 17.3584 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42502000 1902.0425 10430.0499 6923.6457 85.6925 -67870.7327 -513.2677 0.0000 0.0000 21738.0582 -27304.5115 307.1915 -49042.5697 -27137.8841 309.4595 182.3284 191.5751 310044.5220 33.8484 34.7028 PRESSURE: 42502500 -361.728 -230.482 -162.864 -230.482 -283.115 -8.6294 -162.864 -8.6294 -661.134 GPRESSURE: 42502500 -416.852 -284.109 -192.52 -162.019 -277.981 91.6325 -357.214 -79.7036 -506.298 PRESSAVG: 42502500 -0.0261172 15.2983 46.6361 15.2983 59.819 -19.864 46.6361 -19.864 -15.2801 GPRESSAVG: 42502500 0.0794686 13.1383 45.0624 16.7214 61.083 -18.1186 46.2457 -20.8969 -16.5816 TIMING: 42502500 CPU: 13484.3, 0.00835739/step Wall: 13484.3, 0.00835739/step, 17.4054 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42502500 1895.6583 10341.7504 6882.2788 83.4361 -67495.1605 -748.3790 0.0000 0.0000 22004.1868 -27036.2291 310.9523 -49040.4159 -26865.5099 309.5775 -435.3256 -400.3771 310775.7600 14.8376 14.8603 LDB: ============= START OF LOAD BALANCING ============== 13488.2 LDB: ============== END OF LOAD BALANCING =============== 13488.2 LDB: =============== DONE WITH MIGRATION ================ 13488.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13488.6 LDB: Largest compute 952 load 0.041980 is 14.2% of average load 0.295763 LDB: Average compute 0.010221 is 3.5% of average load 0.295763 LDB: TIME 13488.6 LOAD: AVG 0.295763 MAX 0.320361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13488.6 LOAD: AVG 0.295763 MAX 0.320361 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13488.6 LOAD: AVG 0.295763 MAX 0.311813 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13488.6 LDB: =============== DONE WITH MIGRATION ================ 13488.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42503000 -105.119 -146.114 -408.522 -146.114 648.319 -101.251 -408.522 -101.251 -361.392 GPRESSURE: 42503000 34.6098 -208.186 -245.479 -120.771 519.521 3.49273 -233.008 -234.038 -346.235 PRESSAVG: 42503000 -55.9813 -29.0185 28.4418 -29.0185 86.3682 -17.0394 28.4418 -17.0394 8.44037 GPRESSAVG: 42503000 -55.3987 -29.0668 28.4929 -27.2456 82.8541 -17.4174 28.2259 -15.6901 8.72696 TIMING: 42503000 CPU: 13488.5, 0.00841215/step Wall: 13488.5, 0.00841215/step, 17.5183 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42503000 1898.3806 10472.3970 6843.7976 87.5282 -67595.0079 -652.7682 0.0000 0.0000 22212.8967 -26732.7760 313.9017 -48945.6727 -26555.2496 312.5091 60.6028 69.2986 312057.6011 12.9424 12.0608 PRESSURE: 42503500 -67.2538 48.7214 -372.792 48.7214 20.0817 101.96 -372.792 101.96 298.102 GPRESSURE: 42503500 250.027 166.892 -309.09 -12.1807 -176.9 -62.9384 -401.074 332.753 249.944 PRESSAVG: 42503500 15.2939 23.2015 -48.1725 23.2015 36.0029 -14.4562 -48.1725 -14.4562 -13.4077 GPRESSAVG: 42503500 13.11 22.5329 -46.903 20.6177 35.2842 -16.3335 -48.7219 -13.1469 -12.5868 TIMING: 42503500 CPU: 13492.7, 0.0083318/step Wall: 13492.7, 0.0083318/step, 17.3498 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42503500 1854.4142 10461.5097 6886.9914 81.0393 -67606.5576 -637.6051 0.0000 0.0000 22057.6331 -26902.5749 311.7076 -48960.2080 -26724.9068 312.7640 83.6432 107.6903 310655.3033 12.6297 11.9358 PRESSURE: 42504000 -291.254 -314.897 8.93706 -314.897 15.2601 -354.979 8.93706 -354.979 -84.7264 GPRESSURE: 42504000 -187.083 -29.0097 -56.5379 -441.964 -189.437 -228.196 145.953 -267.973 115.613 PRESSAVG: 42504000 21.5201 23.2881 30.4559 23.2881 15.6897 9.18172 30.4559 9.18172 -4.89935 GPRESSAVG: 42504000 21.4445 25.5109 30.7344 24.2407 14.7451 10.8055 29.6689 8.27623 -3.19536 TIMING: 42504000 CPU: 13496.8, 0.00834714/step Wall: 13496.8, 0.00834715/step, 17.3806 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42504000 1861.4564 10382.9330 6840.6555 81.4339 -67453.2193 -730.5019 0.0000 0.0000 22012.3129 -27004.9296 311.0671 -49017.2425 -26823.6158 311.4959 -120.2402 -86.9688 311039.7921 10.7702 10.9981 LDB: ============= START OF LOAD BALANCING ============== 13501.6 LDB: ============== END OF LOAD BALANCING =============== 13501.6 LDB: =============== DONE WITH MIGRATION ================ 13501.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13501.9 LDB: Largest compute 754 load 0.040581 is 13.7% of average load 0.295803 LDB: Average compute 0.010207 is 3.5% of average load 0.295803 LDB: TIME 13501.9 LOAD: AVG 0.295803 MAX 0.317999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13501.9 LOAD: AVG 0.295803 MAX 0.317999 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13501.9 LOAD: AVG 0.295803 MAX 0.311533 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13501.9 LDB: =============== DONE WITH MIGRATION ================ 13501.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42504500 49.061 -53.2102 -203.759 -53.2102 -634.339 143.325 -203.759 143.325 298.247 GPRESSURE: 42504500 233.638 -29.1141 -345.264 209.173 -712.664 358.717 -74.367 73.4546 241.319 PRESSAVG: 42504500 16.035 -42.5449 40.71 -42.5449 -49.1833 23.2037 40.71 23.2037 -15.9948 GPRESSAVG: 42504500 18.6052 -43.9179 41.5751 -42.5414 -49.9641 21.314 38.9012 23.5249 -15.323 TIMING: 42504500 CPU: 13501, 0.0083644/step Wall: 13501, 0.0083644/step, 17.4154 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42504500 1895.7779 10330.4431 6824.8547 80.0302 -67436.1167 -780.5171 0.0000 0.0000 22030.8161 -27054.7118 311.3286 -49085.5279 -26884.8434 310.8076 -95.6770 -79.2355 312075.3320 -16.3810 -15.5606 PRESSURE: 42505000 988.045 -155.202 -307.501 -155.202 356.53 -235.646 -307.501 -235.646 -105.149 GPRESSURE: 42505000 848.473 -332.413 -133.152 -5.7297 421.018 -86.7612 -373.259 51.8637 92.9269 PRESSAVG: 42505000 10.4889 9.90442 24.4978 9.90442 -0.00623706 6.32799 24.4978 6.32799 -15.9243 GPRESSAVG: 42505000 10.0778 8.73107 26.4674 9.22114 -0.571146 7.82899 24.1852 4.97528 -15.3789 TIMING: 42505000 CPU: 13505.2, 0.00827169/step Wall: 13505.2, 0.00827169/step, 17.2212 hours remaining, 3839.011719 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: 42505000 1892.2831 10379.5206 6877.5025 84.5833 -67909.2412 -567.8876 0.0000 0.0000 21955.3740 -27287.8653 310.2625 -49243.2393 -27111.3456 310.7542 413.1420 454.1393 310480.9833 -1.8139 -1.9574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42505000 WRITING COORDINATES TO DCD FILE AT STEP 42505000 WRITING COORDINATES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42505500 148.167 -369.356 359.111 -369.356 -27.2211 17.1966 359.111 17.1966 673.628 GPRESSURE: 42505500 248.636 -210.008 330.729 -514.764 84.3584 46.7243 220.673 17.1196 516.729 PRESSAVG: 42505500 -20.2223 -2.72943 111.098 -2.72943 17.9094 -1.48288 111.098 -1.48288 6.83275 GPRESSAVG: 42505500 -19.9781 -2.51872 110.009 -4.32581 17.6196 -1.55082 110.403 -1.30474 7.03809 TIMING: 42505500 CPU: 13509.4, 0.00841603/step Wall: 13509.4, 0.00841603/step, 17.5205 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42505500 1898.6098 10324.3997 6870.8203 99.0760 -67959.1662 -489.9872 0.0000 0.0000 21679.2792 -27576.9682 306.3608 -49256.2474 -27404.1278 308.8103 264.8580 283.2411 310381.2089 1.5066 1.5599 LDB: ============= START OF LOAD BALANCING ============== 13515 LDB: ============== END OF LOAD BALANCING =============== 13515 LDB: =============== DONE WITH MIGRATION ================ 13515 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13515.3 LDB: Largest compute 140 load 0.040975 is 13.8% of average load 0.296672 LDB: Average compute 0.010236 is 3.5% of average load 0.296672 LDB: TIME 13515.3 LOAD: AVG 0.296672 MAX 0.332042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13515.3 LOAD: AVG 0.296672 MAX 0.332042 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13515.3 LOAD: AVG 0.296672 MAX 0.311948 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13515.3 LDB: =============== DONE WITH MIGRATION ================ 13515.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42506000 388.157 -26.2577 -165.971 -26.2577 83.0997 -470.874 -165.971 -470.874 -115.956 GPRESSURE: 42506000 275.6 -42.8211 -159.454 -59.4698 141.314 -284.262 34.1917 -403.702 73.6289 PRESSAVG: 42506000 42.585 -64.9694 68.3657 -64.9694 -3.69105 -22.8215 68.3657 -22.8215 14.2488 GPRESSAVG: 42506000 40.7874 -66.5759 69.2666 -64.76 -4.25605 -20.9126 66.2635 -22.6344 14.3328 TIMING: 42506000 CPU: 13513.6, 0.00847602/step Wall: 13513.6, 0.00847602/step, 17.6442 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42506000 1904.2430 10296.0430 6825.4407 84.9850 -67927.2788 -480.4372 0.0000 0.0000 22129.1080 -27167.8963 312.7176 -49297.0044 -26997.1182 309.6142 118.4336 163.5145 310858.9775 17.7142 16.9547 PRESSURE: 42506500 -213.458 104.845 -202.863 104.845 -110.87 -324.73 -202.863 -324.73 -414.991 GPRESSURE: 42506500 -445.336 230.539 -111.718 -36.2961 -26.679 -397.561 24.1702 -237.892 -257.025 PRESSAVG: 42506500 -37.7932 16.9061 32.1322 16.9061 14.6073 -30.0644 32.1322 -30.0644 -25.536 GPRESSAVG: 42506500 -37.4541 18.0972 32.2693 17.2936 14.431 -29.4321 36.0565 -28.7876 -26.1903 TIMING: 42506500 CPU: 13517.8, 0.00831991/step Wall: 13517.8, 0.00831991/step, 17.3181 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42506500 1878.6250 10545.6169 6900.2671 80.2383 -67637.1954 -760.8953 0.0000 0.0000 22038.3361 -26955.0073 311.4349 -48993.3434 -26779.8700 311.8519 -246.4396 -243.0134 310797.9364 -16.2406 -16.4045 PRESSURE: 42507000 -177.074 -272.961 184.106 -272.961 -327.375 316.949 184.106 316.949 -279.516 GPRESSURE: 42507000 -150.602 -239.082 234.639 -302.441 -285.847 247.31 292.131 63.6602 -323.697 PRESSAVG: 42507000 23.5801 16.5359 41.3436 16.5359 33.9741 36.1115 41.3436 36.1115 7.6479 GPRESSAVG: 42507000 23.3657 17.2398 41.6623 16.5679 33.8357 35.5675 39.1574 36.008 8.01425 TIMING: 42507000 CPU: 13521.9, 0.00833396/step Wall: 13521.9, 0.00833396/step, 17.3462 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42507000 1894.3610 10325.7405 6869.8732 74.5109 -67872.0384 -578.8509 0.0000 0.0000 21863.5626 -27422.8411 308.9650 -49286.4037 -27250.1650 311.1403 -261.3219 -253.3819 309682.0075 21.7340 21.7386 PRESSURE: 42507500 845.304 51.0204 308.971 51.0204 594.312 -168.761 308.971 -168.761 -536.599 GPRESSURE: 42507500 958.912 224.095 407.157 246.552 374.791 -134.762 330.224 -94.1796 -316.352 PRESSAVG: 42507500 -20.1999 -29.6587 19.3078 -29.6587 4.19039 29.2837 19.3078 29.2837 25.9129 GPRESSAVG: 42507500 -20.5613 -30.595 19.0047 -27.4278 3.51044 29.9122 18.9417 28.2617 26.6465 TIMING: 42507500 CPU: 13526.2, 0.00842312/step Wall: 13526.2, 0.00842312/step, 17.5306 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42507500 1855.3135 10444.6385 6855.0931 81.2631 -68084.4442 -393.0208 0.0000 0.0000 21969.7015 -27271.4553 310.4649 -49241.1568 -27100.0339 309.5876 301.0056 339.1170 310153.2492 3.3011 3.1985 LDB: ============= START OF LOAD BALANCING ============== 13528.4 LDB: ============== END OF LOAD BALANCING =============== 13528.4 LDB: =============== DONE WITH MIGRATION ================ 13528.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13528.7 LDB: Largest compute 754 load 0.041241 is 13.9% of average load 0.296886 LDB: Average compute 0.010232 is 3.4% of average load 0.296886 LDB: TIME 13528.7 LOAD: AVG 0.296886 MAX 0.317683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13528.7 LOAD: AVG 0.296886 MAX 0.317683 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13528.7 LOAD: AVG 0.296886 MAX 0.313055 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13528.7 LDB: =============== DONE WITH MIGRATION ================ 13528.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42508000 -542.961 223.478 -144.338 223.478 191.158 -355.114 -144.338 -355.114 242.288 GPRESSURE: 42508000 -305.63 112.574 -181.977 165.703 19.8172 -352.403 198.443 -232.773 286.371 PRESSAVG: 42508000 -21.136 11.4859 -49.5786 11.4859 -49.0773 62.9411 -49.5786 62.9411 10.92 GPRESSAVG: 42508000 -20.8846 11.0306 -48.9911 13.6811 -49.8335 61.5944 -48.8817 64.2571 9.24342 TIMING: 42508000 CPU: 13530.3, 0.00836457/step Wall: 13530.3, 0.00836457/step, 17.4076 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42508000 1850.8483 10370.4439 6889.2320 79.0580 -67937.3533 -527.5496 0.0000 0.0000 21878.8768 -27396.4438 309.1815 -49275.3206 -27222.8732 309.5237 -36.5052 0.1859 311043.0444 -19.7645 -20.4916 PRESSURE: 42508500 -178.233 505.422 25.4831 505.422 389.856 -207.987 25.4831 -207.987 292.354 GPRESSURE: 42508500 -82.289 164.932 212.608 555.598 463.582 -126.626 -103.325 -215.318 115.482 PRESSAVG: 42508500 23.2221 -1.86862 33.8185 -1.86862 -92.6446 -29.0421 33.8185 -29.0421 10.1802 GPRESSAVG: 42508500 23.2082 -2.08824 34.4331 -2.7978 -92.3573 -29.074 34.497 -30.0427 10.2154 TIMING: 42508500 CPU: 13534.5, 0.0083641/step Wall: 13534.5, 0.0083641/step, 17.4055 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42508500 1820.2932 10420.6152 6877.4667 73.2582 -67824.4335 -491.3180 0.0000 0.0000 21672.9895 -27451.1287 306.2720 -49124.1182 -27280.1931 309.4094 167.9923 165.5914 310722.1695 -19.7474 -19.6446 PRESSURE: 42509000 -414.03 530.565 -112.273 530.565 -277.395 325.695 -112.273 325.695 196.129 GPRESSURE: 42509000 -306.746 374.172 -146.368 580.952 -302.008 273.075 -162.904 387.526 251.528 PRESSAVG: 42509000 -10.4955 -23.97 -7.8852 -23.97 -8.25302 -9.0652 -7.8852 -9.0652 7.04167 GPRESSAVG: 42509000 -10.1129 -21.1212 -6.8723 -25.1726 -9.49777 -9.27393 -9.96119 -9.84058 8.47023 TIMING: 42509000 CPU: 13538.7, 0.00835171/step Wall: 13538.7, 0.00835171/step, 17.3785 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42509000 1839.9396 10373.2839 6861.0512 75.5362 -67807.0984 -563.4708 0.0000 0.0000 21992.9882 -27227.7700 310.7940 -49220.7582 -27066.7162 309.0736 -165.0988 -119.0755 310022.3374 -3.9023 -3.7135 LDB: ============= START OF LOAD BALANCING ============== 13541.8 LDB: ============== END OF LOAD BALANCING =============== 13541.8 LDB: =============== DONE WITH MIGRATION ================ 13541.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13542.1 LDB: Largest compute 754 load 0.040322 is 13.6% of average load 0.296119 LDB: Average compute 0.010229 is 3.5% of average load 0.296119 LDB: TIME 13542.1 LOAD: AVG 0.296119 MAX 0.322311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13542.1 LOAD: AVG 0.296119 MAX 0.322311 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13542.1 LOAD: AVG 0.296119 MAX 0.312298 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13542.1 LDB: =============== DONE WITH MIGRATION ================ 13542.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42509500 -214.508 -385.635 17.9994 -385.635 201.469 267.44 17.9994 267.44 -634.128 GPRESSURE: 42509500 -113.43 -422.43 -38.0883 -132.931 54.7978 82.6042 -66.202 126.98 -527.862 PRESSAVG: 42509500 85.9339 -61.138 -57.178 -61.138 -77.2979 -47.2036 -57.178 -47.2036 14.4365 GPRESSAVG: 42509500 86.1509 -58.5984 -55.8468 -62.5359 -76.6529 -47.5235 -56.3813 -47.6603 15.8676 TIMING: 42509500 CPU: 13542.9, 0.00834658/step Wall: 13542.9, 0.00834658/step, 17.3667 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42509500 1884.9947 10324.5901 6826.2071 88.6972 -67734.3690 -569.4098 0.0000 0.0000 21808.9700 -27370.3196 308.1936 -49179.2896 -27198.8499 309.1867 -215.7222 -195.4982 311087.9276 7.6908 8.4552 WRITING COORDINATES TO DCD FILE AT STEP 42510000 WRITING COORDINATES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42510000 -121.94 -249.857 -308.226 -249.857 128.64 314.39 -308.226 314.39 -225.134 GPRESSURE: 42510000 91.5273 -193.296 -203.431 -270.757 61.3435 424.89 -244.946 266.58 -347.844 PRESSAVG: 42510000 62.9748 -82.0924 11.6498 -82.0924 -55.2017 29.6684 11.6498 29.6684 -1.90671 GPRESSAVG: 42510000 62.3979 -81.3731 9.88273 -81.8323 -55.2613 28.0119 10.2351 28.4437 -1.51755 TIMING: 42510000 CPU: 13547, 0.00835105/step Wall: 13547, 0.00835105/step, 17.3748 hours remaining, 3839.011719 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: 42510000 1879.1726 10302.4953 6832.7664 103.0661 -67774.7289 -430.6422 0.0000 0.0000 21994.4590 -27093.4117 310.8148 -49087.8707 -26921.0317 309.8378 -72.8114 -64.9910 311399.3917 1.9555 1.8730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42510000 PRESSURE: 42510500 316.034 64.1272 -4.48071 64.1272 488.099 -360.628 -4.48071 -360.628 -481.503 GPRESSURE: 42510500 397.21 -70.7086 1.79164 206.052 357.994 -420.779 1.21952 -235.264 -357.107 PRESSAVG: 42510500 39.6193 -9.28943 -72.6907 -9.28943 -26.1002 30.153 -72.6907 30.153 6.15519 GPRESSAVG: 42510500 40.4536 -8.78113 -72.7468 -8.20208 -26.3263 31.8567 -71.5522 31.8726 6.59846 TIMING: 42510500 CPU: 13551.2, 0.00836581/step Wall: 13551.2, 0.00836581/step, 17.4044 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42510500 1906.4648 10365.5739 6795.7970 79.3164 -67939.8169 -447.4121 0.0000 0.0000 22080.6869 -27159.3901 312.0333 -49240.0770 -26998.1426 310.7165 107.5436 132.6989 310745.7182 6.5581 6.9086 LDB: ============= START OF LOAD BALANCING ============== 13555.1 LDB: ============== END OF LOAD BALANCING =============== 13555.1 LDB: =============== DONE WITH MIGRATION ================ 13555.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13555.5 LDB: Largest compute 754 load 0.040410 is 13.6% of average load 0.296477 LDB: Average compute 0.010243 is 3.5% of average load 0.296477 LDB: TIME 13555.5 LOAD: AVG 0.296477 MAX 0.321188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13555.5 LOAD: AVG 0.296477 MAX 0.321188 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13555.5 LOAD: AVG 0.296477 MAX 0.312443 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13555.5 LDB: =============== DONE WITH MIGRATION ================ 13555.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42511000 -472.85 127.083 -58.1778 127.083 217.33 33.5311 -58.1778 33.5311 476.993 GPRESSURE: 42511000 -441.111 443.857 60.7367 62.7467 256.892 -53.8627 -131.145 49.9709 438.13 PRESSAVG: 42511000 44.6512 -27.7031 -2.11101 -27.7031 -70.602 -0.987642 -2.11101 -0.987642 22.1864 GPRESSAVG: 42511000 44.3708 -26.6249 -1.94171 -26.6492 -70.7433 -1.19149 -1.92767 -1.81031 22.7586 TIMING: 42511000 CPU: 13555.4, 0.00839753/step Wall: 13555.4, 0.00839754/step, 17.4692 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42511000 1830.9540 10366.3188 6766.5706 77.7407 -67616.7787 -792.5655 0.0000 0.0000 22057.3957 -27310.3643 311.7042 -49367.7600 -27134.7844 309.8990 73.8241 84.6369 311087.3318 -1.2548 -1.2046 PRESSURE: 42511500 -209.384 -98.5062 -47.4086 -98.5062 8.49377 -78.0596 -47.4086 -78.0596 53.8864 GPRESSURE: 42511500 -166.119 -4.35947 -156.648 133.443 -17.938 -60.5834 162.088 -270.39 93.5224 PRESSAVG: 42511500 -9.71869 -34.4937 67.7842 -34.4937 -26.3974 23.8672 67.7842 23.8672 23.564 GPRESSAVG: 42511500 -11.3626 -33.9261 68.1223 -32.2366 -25.1388 24.9204 69.1197 22.4908 24.7034 TIMING: 42511500 CPU: 13559.6, 0.00840418/step Wall: 13559.6, 0.00840418/step, 17.4819 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42511500 1834.3406 10292.5211 6803.1863 84.1900 -67679.9537 -636.7791 0.0000 0.0000 21995.0697 -27307.4252 310.8234 -49302.4948 -27126.3966 310.7690 -49.0012 -30.1783 311026.4411 -4.1840 -3.9327 PRESSURE: 42512000 -398.602 193.152 222.882 193.152 -439.747 -4.46288 222.882 -4.46288 -329.755 GPRESSURE: 42512000 -311.003 186.316 35.3905 133.469 -309.538 63.7504 146.592 -141.846 -361.128 PRESSAVG: 42512000 0.265204 -36.5234 55.8896 -36.5234 -45.4037 79.7494 55.8896 79.7494 -0.600646 GPRESSAVG: 42512000 2.20789 -34.9358 55.9193 -37.3617 -44.0851 79.2851 55.3373 78.9142 0.0433382 TIMING: 42512000 CPU: 13563.8, 0.00835451/step Wall: 13563.8, 0.00835451/step, 17.3774 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42512000 1839.2115 10237.6482 6901.1124 98.7019 -68061.7334 -349.6028 0.0000 0.0000 21796.0240 -27538.6380 308.0106 -49334.6620 -27376.9513 309.0977 -389.3680 -327.2227 311258.8349 -15.2464 -13.9446 LDB: ============= START OF LOAD BALANCING ============== 13568.5 LDB: ============== END OF LOAD BALANCING =============== 13568.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13568.5 LDB: ============= START OF LOAD BALANCING ============== 13568.9 LDB: Largest compute 128 load 0.037694 is 12.7% of average load 0.295807 LDB: Average compute 0.010207 is 3.5% of average load 0.295807 LDB: TIME 13568.9 LOAD: AVG 0.295807 MAX 0.320824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13568.9 LOAD: AVG 0.295807 MAX 0.320824 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13568.9 LOAD: AVG 0.295807 MAX 0.311387 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13568.9 LDB: =============== DONE WITH MIGRATION ================ 13568.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42512500 34.534 -80.1131 -281.094 -80.1131 -115.99 238.644 -281.094 238.644 87.0921 GPRESSURE: 42512500 6.12707 -32.5414 -301.56 -221.512 3.68205 107.032 -287.687 144.149 34.7118 PRESSAVG: 42512500 86.9723 -81.1953 30.3419 -81.1953 -55.3371 43.638 30.3419 43.638 -3.11863 GPRESSAVG: 42512500 86.0906 -80.3937 31.6344 -83.389 -54.844 42.8301 30.5281 42.257 -5.19502 TIMING: 42512500 CPU: 13568, 0.0083482/step Wall: 13568, 0.0083482/step, 17.3631 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42512500 1853.2201 10268.6269 6866.3895 80.7459 -67698.8151 -703.4619 0.0000 0.0000 21852.3172 -27480.9774 308.8061 -49333.2946 -27302.3348 308.1285 1.8787 14.8403 310893.5367 9.5055 8.6838 PRESSURE: 42513000 456.626 33.4267 -279.119 33.4267 -13.7363 114.34 -279.119 114.34 -199.398 GPRESSURE: 42513000 311.393 1.87018 -117.149 64.9595 61.9434 150.641 -539.577 220.999 -119.165 PRESSAVG: 42513000 31.068 58.9158 26.8651 58.9158 -35.3715 31.6213 26.8651 31.6213 -18.2167 GPRESSAVG: 42513000 30.2949 58.0224 25.6728 60.2856 -34.9383 30.2564 27.5502 32.2429 -17.6263 TIMING: 42513000 CPU: 13572.1, 0.00834843/step Wall: 13572.1, 0.00834843/step, 17.3624 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42513000 1876.9531 10314.9877 6831.0157 73.7701 -67555.7213 -650.8075 0.0000 0.0000 21834.5603 -27275.2419 308.5552 -49109.8022 -27107.7912 308.7865 81.1640 84.7238 310109.9536 -7.5067 -7.4232 PRESSURE: 42513500 -414.202 -109.692 -151.511 -109.692 -177.86 -132.241 -151.511 -132.241 -40.2447 GPRESSURE: 42513500 -328.294 -177.873 -33.5614 -148.711 -112.574 6.9235 -128.335 -170.594 -98.0044 PRESSAVG: 42513500 68.4743 -37.3993 2.12471 -37.3993 -60.1282 -4.27384 2.12471 -4.27384 -16.0224 GPRESSAVG: 42513500 69.473 -38.5049 0.765339 -34.0636 -60.2331 -3.44087 1.46668 -4.65597 -17.5529 TIMING: 42513500 CPU: 13576.3, 0.00832606/step Wall: 13576.3, 0.00832606/step, 17.3147 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42513500 1910.1905 10414.9057 6843.4055 86.9918 -67361.4101 -870.7688 0.0000 0.0000 22018.7519 -26957.9336 311.1581 -48976.6855 -26789.9981 310.4058 -210.7690 -179.6241 311054.2293 -2.5588 -2.7710 LDB: ============= START OF LOAD BALANCING ============== 13581.9 LDB: ============== END OF LOAD BALANCING =============== 13581.9 LDB: =============== DONE WITH MIGRATION ================ 13581.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13582.2 LDB: Largest compute 754 load 0.041359 is 14.0% of average load 0.294903 LDB: Average compute 0.010173 is 3.4% of average load 0.294903 LDB: TIME 13582.2 LOAD: AVG 0.294903 MAX 0.322551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13582.2 LOAD: AVG 0.294903 MAX 0.322551 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13582.2 LOAD: AVG 0.294903 MAX 0.310757 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13582.2 LDB: =============== DONE WITH MIGRATION ================ 13582.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42514000 148.523 -91.1782 -626.698 -91.1782 -505.84 9.82281 -626.698 9.82281 715.091 GPRESSURE: 42514000 185.674 -182.25 -632.14 67.7682 -554.075 -20.4049 -237.706 216.672 803.605 PRESSAVG: 42514000 48.5634 -8.299 -16.6789 -8.299 -60.4217 -2.25265 -16.6789 -2.25265 -25.6902 GPRESSAVG: 42514000 49.3674 -9.43193 -17.3056 -7.5603 -59.4352 -1.09263 -15.7451 -1.98895 -24.5469 TIMING: 42514000 CPU: 13580.5, 0.00842055/step Wall: 13580.5, 0.00842054/step, 17.5101 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42514000 1953.4529 10323.1705 6867.5859 90.0518 -67565.8487 -694.6073 0.0000 0.0000 21949.0922 -27077.1027 310.1737 -49026.1948 -26910.7928 310.7203 119.2581 145.0679 311857.7609 -12.5162 -11.5382 PRESSURE: 42514500 -51.0355 177.304 94.6462 177.304 -553.684 116.009 94.6462 116.009 -451.794 GPRESSURE: 42514500 -148.418 132.817 25.4033 216.669 -459.422 187.146 210.371 154.866 -397.644 PRESSAVG: 42514500 20.0987 -38.6207 48.5751 -38.6207 -68.4503 -6.71217 48.5751 -6.71217 33.5626 GPRESSAVG: 42514500 20.2264 -37.4419 47.2293 -38.4049 -68.4923 -7.41138 48.1155 -7.57182 34.9251 TIMING: 42514500 CPU: 13584.7, 0.00838709/step Wall: 13584.7, 0.00838709/step, 17.4393 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42514500 1883.7566 10390.5203 6824.2963 87.3300 -67632.5611 -779.1661 0.0000 0.0000 21935.8413 -27289.9826 309.9864 -49225.8239 -27110.8693 310.1280 -352.1711 -335.1614 309962.2587 -4.9297 -4.4469 WRITING COORDINATES TO DCD FILE AT STEP 42515000 WRITING COORDINATES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42515000 262.353 -124.382 491.949 -124.382 238.983 -164.647 491.949 -164.647 276.477 GPRESSURE: 42515000 394.238 -35.2253 553.716 -5.42307 118.132 -229.203 289.907 -150.814 336.668 PRESSAVG: 42515000 52.9365 1.40271 -4.87976 1.40271 7.09884 6.03558 -4.87976 6.03558 8.976 GPRESSAVG: 42515000 55.0908 3.14556 -5.3255 3.23734 7.43461 4.622 -7.01598 6.84616 8.66876 TIMING: 42515000 CPU: 13588.9, 0.00838702/step Wall: 13588.9, 0.00838702/step, 17.438 hours remaining, 3839.011719 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: 42515000 1886.0379 10288.3417 6752.8444 88.2585 -67751.9147 -453.4401 0.0000 0.0000 22023.3756 -27166.4968 311.2234 -49189.8724 -26985.6786 310.9280 259.2711 283.0128 310853.7746 23.0038 23.7314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42515000 PRESSURE: 42515500 593.236 -358.366 -201.475 -358.366 -278.254 -79.9548 -201.475 -79.9548 -372.265 GPRESSURE: 42515500 527.482 -282.869 -237.705 -440.652 -186.079 -65.4159 -115.804 -124.526 -264.163 PRESSAVG: 42515500 63.322 -35.1183 -37.8916 -35.1183 -35.0297 20.1158 -37.8916 20.1158 0.589345 GPRESSAVG: 42515500 62.4457 -37.3571 -37.4492 -36.8468 -35.0249 22.3491 -34.7683 17.5818 -1.35823 TIMING: 42515500 CPU: 13593.1, 0.00835461/step Wall: 13593.1, 0.00835461/step, 17.3695 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42515500 1892.7598 10385.0515 6880.6134 84.3837 -67792.1538 -510.7653 0.0000 0.0000 21846.7028 -27213.4078 308.7268 -49060.1106 -27034.0470 310.7107 -19.0941 25.7465 310543.6426 9.6272 8.6875 LDB: ============= START OF LOAD BALANCING ============== 13595.3 LDB: ============== END OF LOAD BALANCING =============== 13595.3 LDB: =============== DONE WITH MIGRATION ================ 13595.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13595.7 LDB: Largest compute 754 load 0.043605 is 14.7% of average load 0.296447 LDB: Average compute 0.010240 is 3.5% of average load 0.296447 LDB: TIME 13595.7 LOAD: AVG 0.296447 MAX 0.318058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13595.7 LOAD: AVG 0.296447 MAX 0.318058 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13595.7 LOAD: AVG 0.296447 MAX 0.312003 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13595.7 LDB: =============== DONE WITH MIGRATION ================ 13595.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42516000 -250.882 163.806 -184.278 163.806 -943.639 299.142 -184.278 299.142 -819.423 GPRESSURE: 42516000 -235.153 188.706 -242.087 205.739 -884.456 313.514 -300.954 170.505 -841.316 PRESSAVG: 42516000 31.6272 -45.849 28.6129 -45.849 -70.1467 -43.7136 28.6129 -43.7136 -3.80799 GPRESSAVG: 42516000 31.5588 -45.9015 26.6533 -48.5928 -69.0989 -44.6026 27.4856 -43.9171 -3.20667 TIMING: 42516000 CPU: 13597.2, 0.00831154/step Wall: 13597.2, 0.00831154/step, 17.2788 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42516000 1908.2244 10430.1462 6829.8956 68.4318 -67508.3077 -798.9038 0.0000 0.0000 22006.3652 -27064.1483 310.9831 -49070.5134 -26900.0079 310.7037 -671.3146 -653.6419 312123.3177 -14.1092 -13.5822 PRESSURE: 42516500 -417.238 -42.0635 -65.275 -42.0635 -668.296 2.32587 -65.275 2.32587 36.0736 GPRESSURE: 42516500 -454.468 33.391 100.122 -226.293 -529.741 -6.62888 -149.082 33.5729 -20.6886 PRESSAVG: 42516500 14.6439 -17.8295 -19.9674 -17.8295 26.3883 40.9617 -19.9674 40.9617 -12.1436 GPRESSAVG: 42516500 13.1148 -18.9104 -17.8775 -16.8094 27.2897 41.1336 -21.299 38.2269 -14.8341 TIMING: 42516500 CPU: 13601.4, 0.00833416/step Wall: 13601.4, 0.00833416/step, 17.3246 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42516500 1838.7789 10324.9563 6884.7535 96.5877 -67640.1009 -734.4784 0.0000 0.0000 21908.7904 -27320.7126 309.6042 -49229.5029 -27150.1684 310.4805 -349.8201 -334.9659 312687.9917 9.6295 8.5235 PRESSURE: 42517000 -1126.58 234.502 -86.5027 234.502 -344.289 -177.495 -86.5027 -177.495 -862.617 GPRESSURE: 42517000 -964.98 200.126 -132.573 262.846 -421.342 -195.035 -287.376 -88.2585 -893.977 PRESSAVG: 42517000 -75.7373 1.12586 40.5868 1.12586 23.7456 -73.9284 40.5868 -73.9284 -2.34395 GPRESSAVG: 42517000 -74.7694 1.49154 39.142 0.279063 21.6054 -74.8805 43.9281 -72.6947 -1.59787 TIMING: 42517000 CPU: 13605.6, 0.0082995/step Wall: 13605.6, 0.0082995/step, 17.2514 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42517000 1827.3936 10200.0708 6801.4778 83.1866 -67397.6017 -758.2901 0.0000 0.0000 21848.4655 -27395.2976 308.7517 -49243.7631 -27225.1976 307.6641 -777.8284 -760.0997 313130.0985 -18.1119 -18.2540 LDB: ============= START OF LOAD BALANCING ============== 13608.6 LDB: ============== END OF LOAD BALANCING =============== 13608.6 LDB: =============== DONE WITH MIGRATION ================ 13608.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13609 LDB: Largest compute 754 load 0.037185 is 12.6% of average load 0.294517 LDB: Average compute 0.010147 is 3.4% of average load 0.294517 LDB: TIME 13609 LOAD: AVG 0.294517 MAX 0.317523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13609 LOAD: AVG 0.294517 MAX 0.317523 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13609 LOAD: AVG 0.294517 MAX 0.310621 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13609 LDB: =============== DONE WITH MIGRATION ================ 13609 Info: useSync: 1 useProxySync: 0 PRESSURE: 42517500 285.191 34.9047 -98.011 34.9047 -425.116 -93.9085 -98.011 -93.9085 1195.03 GPRESSURE: 42517500 386.879 15.0231 -182.298 37.0598 -307.764 -103.947 162.588 -180.274 1059.24 PRESSAVG: 42517500 -23.4763 -33.5082 1.78847 -33.5082 12.6269 -53.6249 1.78847 -53.6249 -12.8525 GPRESSAVG: 42517500 -23.2305 -31.9083 -0.320985 -32.8592 11.2551 -52.5181 -0.19592 -52.9319 -12.0933 TIMING: 42517500 CPU: 13609.7, 0.00834532/step Wall: 13609.7, 0.00834532/step, 17.3455 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42517500 1809.7422 10344.3187 6843.1906 82.1176 -67604.8815 -445.4323 0.0000 0.0000 21805.1369 -27165.8078 308.1394 -48970.9447 -26994.6201 309.2004 351.7008 379.4508 312155.2244 -7.9006 -8.0229 PRESSURE: 42518000 -541.419 -46.7102 31.5596 -46.7102 -90.5538 -1.67021 31.5596 -1.67021 -104.601 GPRESSURE: 42518000 -649.786 38.0697 73.8423 -105.523 50.491 37.6402 147.53 -82.6854 -87.6468 PRESSAVG: 42518000 0.301896 -0.99995 -9.06699 -0.99995 35.1133 10.5652 -9.06699 10.5652 11.73 GPRESSAVG: 42518000 -0.654161 -1.25026 -5.81208 -3.06286 34.8807 12.8437 -9.24472 10.9264 10.7406 TIMING: 42518000 CPU: 13613.9, 0.00830963/step Wall: 13613.9, 0.00830963/step, 17.2702 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42518000 1821.2890 10340.0527 6809.2026 86.1258 -67642.3496 -666.6302 0.0000 0.0000 21683.3270 -27568.9828 306.4180 -49252.3098 -27403.7823 308.2283 -245.5246 -228.9807 311152.2655 15.7150 14.9890 PRESSURE: 42518500 -211.58 95.6529 416.277 95.6529 6.78611 -38.8286 416.277 -38.8286 447.725 GPRESSURE: 42518500 -116.821 -56.0258 520.581 304.369 -88.4242 68.7694 245.888 -124.421 569.423 PRESSAVG: 42518500 -55.1044 -71.3076 38.2784 -71.3076 59.767 59.6586 38.2784 59.6586 8.59907 GPRESSAVG: 42518500 -54.0277 -72.1224 38.8779 -71.0821 60.7964 59.2992 36.5638 57.0175 8.50057 TIMING: 42518500 CPU: 13618.1, 0.00840088/step Wall: 13618.1, 0.00840088/step, 17.4587 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42518500 1866.6386 10418.6679 6811.6083 88.1812 -67590.9248 -632.7671 0.0000 0.0000 21699.1052 -27339.4906 306.6410 -49038.5958 -27170.9977 309.0443 80.9769 121.3927 311901.8757 4.4205 5.0898 LDB: ============= START OF LOAD BALANCING ============== 13622 LDB: ============== END OF LOAD BALANCING =============== 13622 LDB: =============== DONE WITH MIGRATION ================ 13622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13622.3 LDB: Largest compute 754 load 0.040181 is 13.6% of average load 0.295406 LDB: Average compute 0.010193 is 3.5% of average load 0.295406 LDB: TIME 13622.3 LOAD: AVG 0.295406 MAX 0.318891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13622.3 LOAD: AVG 0.295406 MAX 0.318891 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13622.4 LOAD: AVG 0.295406 MAX 0.311352 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13622.4 LDB: =============== DONE WITH MIGRATION ================ 13622.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42519000 -604.788 24.449 -236.446 24.449 -41.34 -62.1078 -236.446 -62.1078 336.428 GPRESSURE: 42519000 -461.107 104.702 -158.553 29.3313 -92.4787 20.2562 -209.431 -12.7642 258.979 PRESSAVG: 42519000 -23.085 -9.62824 -16.3663 -9.62824 -39.8866 -19.8384 -16.3663 -19.8384 -10.2212 GPRESSAVG: 42519000 -22.4981 -8.68092 -14.0617 -10.8085 -40.5629 -17.728 -16.4134 -18.0596 -10.7395 TIMING: 42519000 CPU: 13622.3, 0.00839157/step Wall: 13622.3, 0.00839157/step, 17.4381 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42519000 1929.3932 10411.9053 6794.8657 80.5441 -67635.5784 -529.5832 0.0000 0.0000 21893.5339 -27054.9193 309.3886 -48948.4532 -26893.3717 310.8949 -103.2332 -98.2024 311951.3685 -24.3976 -24.6002 PRESSURE: 42519500 -163.092 -407.863 223.403 -407.863 -110.496 332.511 223.403 332.511 -835.037 GPRESSURE: 42519500 -155.521 -338.592 227.357 -552.472 -27.9147 311.95 109.303 270.387 -904.532 PRESSAVG: 42519500 2.74898 21.058 -33.1778 21.058 29.6315 -28.648 -33.1778 -28.648 0.891567 GPRESSAVG: 42519500 2.00292 18.6411 -35.2221 22.4836 27.1459 -28.0347 -34.0329 -28.3681 2.83817 TIMING: 42519500 CPU: 13626.4, 0.00830143/step Wall: 13626.4, 0.00830143/step, 17.2497 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42519500 1872.5265 10297.4925 6778.5102 75.8666 -67373.0887 -769.6472 0.0000 0.0000 21924.3626 -27193.9776 309.8242 -49118.3402 -27018.2621 310.7917 -369.5417 -362.6559 312310.2658 11.0907 10.6623 WRITING COORDINATES TO DCD FILE AT STEP 42520000 WRITING COORDINATES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42520000 -335.6 155.494 2.00651 155.494 373.645 118.809 2.00651 118.809 92.4791 GPRESSURE: 42520000 -219.822 -31.6807 -85.3659 94.7248 397.922 162.319 -200.821 201.438 73.5121 PRESSAVG: 42520000 -18.2589 25.0557 -59.5343 25.0557 69.3611 -4.19514 -59.5343 -4.19514 -5.03845 GPRESSAVG: 42520000 -18.0613 24.3967 -57.9687 21.8299 68.7426 -4.55715 -60.0651 -3.10263 -5.15476 TIMING: 42520000 CPU: 13630.6, 0.00833787/step Wall: 13630.6, 0.00833787/step, 17.3242 hours remaining, 3839.011719 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: 42520000 1916.4582 10395.3378 6838.9324 78.7974 -67782.0640 -565.5253 0.0000 0.0000 21906.6935 -27211.3701 309.5745 -49118.0636 -27041.7507 309.5528 43.5077 83.8705 311742.2048 15.3546 15.1755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42520000 LDB: ============= START OF LOAD BALANCING ============== 13635.3 LDB: ============== END OF LOAD BALANCING =============== 13635.3 LDB: =============== DONE WITH MIGRATION ================ 13635.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13635.7 LDB: Largest compute 754 load 0.037457 is 12.6% of average load 0.296549 LDB: Average compute 0.010223 is 3.4% of average load 0.296549 LDB: TIME 13635.7 LOAD: AVG 0.296549 MAX 0.319314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13635.7 LOAD: AVG 0.296549 MAX 0.319314 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13635.7 LOAD: AVG 0.296549 MAX 0.312671 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13635.7 LDB: =============== DONE WITH MIGRATION ================ 13635.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42520500 381.428 -58.4165 88.3126 -58.4165 546.557 -200.944 88.3126 -200.944 -336.905 GPRESSURE: 42520500 379.128 -82.9232 77.5089 -44.6504 594.57 -232.97 60.2735 -216.995 -317.203 PRESSAVG: 42520500 -68.6011 6.55033 -14.7746 6.55033 18.4292 1.47355 -14.7746 1.47355 18.4083 GPRESSAVG: 42520500 -68.555 6.07708 -14.4075 7.07625 17.8673 1.4622 -14.2881 1.98368 17.111 TIMING: 42520500 CPU: 13634.8, 0.00836739/step Wall: 13634.8, 0.00836739/step, 17.3844 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42520500 1896.7798 10406.2145 6835.6748 81.0771 -67940.9339 -568.7468 0.0000 0.0000 22115.0831 -27174.8514 312.5194 -49289.9345 -27002.2900 309.7215 197.0265 218.8318 310642.3952 -10.5879 -11.1922 PRESSURE: 42521000 -148.628 -238.879 422.798 -238.879 142.412 275.938 422.798 275.938 -299.037 GPRESSURE: 42521000 -52.1636 -207.705 422.316 -244.73 288.704 383.491 380.031 331.503 -474.255 PRESSAVG: 42521000 -15.9486 -14.8395 27.2831 -14.8395 -12.525 -44.7863 27.2831 -44.7863 -7.82229 GPRESSAVG: 42521000 -18.3496 -14.4032 27.5253 -16.377 -10.8309 -46.0432 28.578 -45.8551 -9.2675 TIMING: 42521000 CPU: 13638.9, 0.00828004/step Wall: 13638.9, 0.00828004/step, 17.2018 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42521000 1822.4432 10465.8081 6928.8620 79.8158 -67676.2548 -596.9810 0.0000 0.0000 21968.5963 -27007.7104 310.4493 -48976.3067 -26843.4122 310.6556 -101.7510 -79.2384 311816.7700 -12.0986 -12.8160 PRESSURE: 42521500 75.786 102.49 96.5325 102.49 20.8263 -72.3541 96.5325 -72.3541 79.2207 GPRESSURE: 42521500 40.4001 181.539 56.8443 182.346 -8.72401 -185.581 83.7848 204.856 206.856 PRESSAVG: 42521500 -31.4937 -33.67 10.3832 -33.67 14.5486 -18.9045 10.3832 -18.9045 -41.9222 GPRESSAVG: 42521500 -32.0885 -34.7963 10.8802 -33.6129 14.5115 -17.8752 10.4839 -18.4272 -42.1128 TIMING: 42521500 CPU: 13643.1, 0.00831507/step Wall: 13643.1, 0.00831507/step, 17.2734 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42521500 1832.0654 10363.0783 6869.4009 72.3928 -67657.7809 -666.1055 0.0000 0.0000 21900.1100 -27286.8391 309.4815 -49186.9491 -27114.1557 309.9352 58.6110 79.5106 311674.1568 -19.6224 -19.8966 LDB: ============= START OF LOAD BALANCING ============== 13648.7 LDB: ============== END OF LOAD BALANCING =============== 13648.7 LDB: =============== DONE WITH MIGRATION ================ 13648.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13649 LDB: Largest compute 754 load 0.039561 is 13.3% of average load 0.296574 LDB: Average compute 0.010241 is 3.5% of average load 0.296574 LDB: TIME 13649 LOAD: AVG 0.296574 MAX 0.319926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13649 LOAD: AVG 0.296574 MAX 0.319926 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13649 LOAD: AVG 0.296574 MAX 0.312717 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13649 LDB: =============== DONE WITH MIGRATION ================ 13649 Info: useSync: 1 useProxySync: 0 PRESSURE: 42522000 -28.105 -72.624 -30.0341 -72.624 649.666 -80.3134 -30.0341 -80.3134 253.965 GPRESSURE: 42522000 188.961 -239.441 18.0636 27.5529 588.605 -127.675 -22.4299 -108.012 195.397 PRESSAVG: 42522000 22.5193 -21.7754 -54.2729 -21.7754 30.1416 -11.9499 -54.2729 -11.9499 -3.44536 GPRESSAVG: 42522000 23.2679 -20.7391 -55.4528 -21.6534 29.4356 -11.0744 -55.1492 -13.8884 -3.56404 TIMING: 42522000 CPU: 13647.3, 0.00842949/step Wall: 13647.3, 0.00842949/step, 17.5099 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42522000 1813.9119 10522.1771 6799.3216 77.8218 -67735.0205 -688.1204 0.0000 0.0000 21831.8133 -27378.0951 308.5164 -49209.9084 -27209.2947 309.7039 291.8418 324.3210 310171.5098 16.4052 16.3798 PRESSURE: 42522500 12.5899 -142.933 -80.1565 -142.933 -682.763 -53.9266 -80.1565 -53.9266 190.617 GPRESSURE: 42522500 139.968 -36.2692 -38.255 -345.936 -627.433 6.26986 21.3229 -126.473 42.1778 PRESSAVG: 42522500 61.8523 6.62273 -16.3966 6.62273 -67.4619 -5.61531 -16.3966 -5.61531 -6.02443 GPRESSAVG: 42522500 62.2405 5.64978 -15.147 8.44787 -67.6039 -4.42106 -15.5158 -3.27187 -5.59084 TIMING: 42522500 CPU: 13651.5, 0.00838292/step Wall: 13651.5, 0.00838292/step, 17.412 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42522500 1901.8039 10408.8176 6835.6914 89.7965 -67679.6750 -712.2238 0.0000 0.0000 21791.3150 -27364.4745 307.9441 -49155.7895 -27197.3948 309.5316 -159.8523 -148.4290 311364.0240 -3.8780 -3.6514 PRESSURE: 42523000 190 88.3721 572.193 88.3721 150.902 -212.925 572.193 -212.925 -124.387 GPRESSURE: 42523000 234.034 -15.0284 607.872 -5.23662 147.308 -36.8667 495.625 36.7857 -107.391 PRESSAVG: 42523000 32.9979 -55.2573 81.3803 -55.2573 -56.0675 -5.95149 81.3803 -5.95149 -9.0446 GPRESSAVG: 42523000 33.3106 -56.4942 79.6391 -54.7879 -56.9949 -8.56816 78.184 -7.87322 -8.38208 TIMING: 42523000 CPU: 13655.7, 0.0084833/step Wall: 13655.7, 0.00848329/step, 17.6193 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42523000 1870.4345 10512.6270 6812.1886 89.9870 -68037.4947 -595.6874 0.0000 0.0000 22026.1794 -27321.7658 311.2631 -49347.9452 -27148.5722 310.4254 72.1716 91.3168 310732.6925 -10.7047 -10.6888 PRESSURE: 42523500 -189.709 112.222 149.342 112.222 292.24 -445.576 149.342 -445.576 -319.699 GPRESSURE: 42523500 -184.163 105.242 312.654 -105.004 221.678 -499.296 244.321 -217.817 -250.924 PRESSAVG: 42523500 17.3021 -69.1376 34.2965 -69.1376 10.3585 -47.0164 34.2965 -47.0164 10.0772 GPRESSAVG: 42523500 14.1028 -70.3384 35.0918 -69.3157 12.794 -46.7157 35.4721 -46.5502 8.36492 TIMING: 42523500 CPU: 13659.9, 0.00839229/step Wall: 13659.9, 0.00839229/step, 17.4292 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42523500 1819.4261 10430.4886 6863.3430 87.7227 -67794.5120 -658.6400 0.0000 0.0000 21982.7526 -27269.4190 310.6494 -49252.1717 -27095.3246 309.5551 -72.3895 -71.1364 311559.0834 12.5793 11.7539 LDB: ============= START OF LOAD BALANCING ============== 13662.2 LDB: ============== END OF LOAD BALANCING =============== 13662.2 LDB: =============== DONE WITH MIGRATION ================ 13662.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13662.5 LDB: Largest compute 754 load 0.042187 is 14.3% of average load 0.294557 LDB: Average compute 0.010181 is 3.5% of average load 0.294557 LDB: TIME 13662.5 LOAD: AVG 0.294557 MAX 0.320371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13662.5 LOAD: AVG 0.294557 MAX 0.320371 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13662.5 LOAD: AVG 0.294557 MAX 0.310223 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13662.5 LDB: =============== DONE WITH MIGRATION ================ 13662.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42524000 -161.781 106.868 368.592 106.868 555.896 -294.114 368.592 -294.114 -5.92399 GPRESSURE: 42524000 -92.5637 115.177 312.719 -124.75 487.938 -287.796 301.611 -306.971 25.6874 PRESSAVG: 42524000 -39.2913 -52.4027 53.8043 -52.4027 14.2761 22.3372 53.8043 22.3372 -18.0759 GPRESSAVG: 42524000 -39.6255 -50.7993 54.2544 -53.7781 13.6998 21.707 54.3835 22.5324 -16.8029 TIMING: 42524000 CPU: 13664.1, 0.00835162/step Wall: 13664.1, 0.00835162/step, 17.3435 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42524000 1836.7882 10392.1512 6906.2708 75.4551 -67727.1924 -705.9733 0.0000 0.0000 21901.7494 -27320.7508 309.5047 -49222.5003 -27139.7890 310.1676 129.3971 140.3538 310586.4184 -14.3637 -14.2428 PRESSURE: 42524500 394.192 -32.2643 -49.9673 -32.2643 -174.926 -366.61 -49.9673 -366.61 -468.372 GPRESSURE: 42524500 398.911 105.063 -3.65759 4.50008 -62.0876 -365.752 -115.789 -203.487 -551.133 PRESSAVG: 42524500 0.0132709 -10.8398 18.3943 -10.8398 -2.39465 -3.89164 18.3943 -3.89164 -10.0796 GPRESSAVG: 42524500 1.04413 -10.629 19.613 -10.1037 -3.23695 -2.95776 14.7513 -9.07213 -9.41987 TIMING: 42524500 CPU: 13668.3, 0.00836128/step Wall: 13668.3, 0.00836128/step, 17.3624 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42524500 1862.4910 10354.1648 6840.0771 73.3881 -67890.6951 -624.9934 0.0000 0.0000 21879.8712 -27505.6963 309.1955 -49385.5675 -27338.4916 309.5530 -83.0355 -71.4366 311121.4084 -4.1537 -3.8709 WRITING COORDINATES TO DCD FILE AT STEP 42525000 WRITING COORDINATES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42525000 -154.296 508.57 -39.9378 508.57 32.2976 264.529 -39.9378 264.529 314.152 GPRESSURE: 42525000 -183.211 353.782 -77.8176 476.039 131.277 282.79 -86.6708 149.995 311.227 PRESSAVG: 42525000 -12.8233 -7.61286 30.9296 -7.61286 3.02008 5.70112 30.9296 5.70112 -36.8582 GPRESSAVG: 42525000 -12.9362 -7.79339 31.2801 -8.35102 3.25892 3.00514 31.8423 7.29055 -37.2248 TIMING: 42525000 CPU: 13672.5, 0.00834946/step Wall: 13672.5, 0.00834946/step, 17.3367 hours remaining, 3839.011719 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: 42525000 1859.6172 10347.6537 6871.8626 95.0498 -67909.4874 -567.7222 0.0000 0.0000 22015.4881 -27287.5381 311.1120 -49303.0263 -27114.0338 309.5296 64.0511 86.4311 311958.0565 -15.5538 -15.6340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42525000 LDB: ============= START OF LOAD BALANCING ============== 13675.5 LDB: ============== END OF LOAD BALANCING =============== 13675.5 LDB: =============== DONE WITH MIGRATION ================ 13675.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13675.9 LDB: Largest compute 754 load 0.040444 is 13.7% of average load 0.295874 LDB: Average compute 0.010220 is 3.5% of average load 0.295874 LDB: TIME 13675.9 LOAD: AVG 0.295874 MAX 0.318761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13675.9 LOAD: AVG 0.295874 MAX 0.318761 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13675.9 LOAD: AVG 0.295874 MAX 0.311682 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13675.9 LDB: =============== DONE WITH MIGRATION ================ 13675.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42525500 283.783 176.602 -177.564 176.602 -65.8679 -37.6294 -177.564 -37.6294 -980.309 GPRESSURE: 42525500 275.725 50.3276 -191.079 173.858 -57.3416 -6.22797 99.9348 -322.748 -933.096 PRESSAVG: 42525500 23.2433 55.7384 -0.867341 55.7384 -27.712 -25.1534 -0.867341 -25.1534 0.777755 GPRESSAVG: 42525500 24.4572 55.4285 -2.34242 54.3608 -27.7557 -24.24 -0.891249 -27.6842 1.49686 TIMING: 42525500 CPU: 13676.7, 0.0084878/step Wall: 13676.7, 0.0084878/step, 17.6228 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42525500 1898.3948 10359.2207 6791.0171 88.0025 -67759.7470 -656.1169 0.0000 0.0000 21939.2670 -27339.9617 310.0349 -49279.2287 -27172.5037 309.1065 -254.1314 -238.2375 311457.0855 -1.2303 -0.6006 PRESSURE: 42526000 -83.3629 504.996 89.0481 504.996 194.989 -166.762 89.0481 -166.762 382.234 GPRESSURE: 42526000 71.0832 465.402 -13.4537 500.713 167.073 -118.921 152.535 -174.361 241.741 PRESSAVG: 42526000 -23.3967 91.5734 31.89 91.5734 12.023 5.72388 31.89 5.72388 15.2803 GPRESSAVG: 42526000 -23.4087 91.9541 33.293 91.4874 11.6093 4.45366 32.3141 4.05694 14.9242 TIMING: 42526000 CPU: 13681, 0.00850723/step Wall: 13681, 0.00850723/step, 17.662 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42526000 1909.2998 10376.2358 6845.1246 76.4099 -67884.2447 -519.5613 0.0000 0.0000 21987.8123 -27208.9234 310.7209 -49196.7358 -27035.0035 309.6936 164.6201 159.9658 310719.1578 1.3022 1.0416 PRESSURE: 42526500 -334.983 51.7499 417.077 51.7499 -33.0199 95.0929 417.077 95.0929 22.421 GPRESSURE: 42526500 -275.428 121.426 612.924 93.7658 1.66467 -46.036 387.531 88.6326 64.9455 PRESSAVG: 42526500 131.446 62.1271 118.638 62.1271 -36.6183 43.0472 118.638 43.0472 4.53871 GPRESSAVG: 42526500 129.597 63.1204 117.658 63.4207 -38.7511 41.5325 117.438 40.7503 6.45757 TIMING: 42526500 CPU: 13685.2, 0.00842286/step Wall: 13685.2, 0.00842286/step, 17.4856 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42526500 1856.2990 10472.6957 6831.6716 73.7189 -67689.7433 -650.4316 0.0000 0.0000 21964.7941 -27140.9956 310.3956 -49105.7897 -26969.8935 310.1842 -115.1941 -69.6061 310846.2878 33.1221 32.4345 LDB: ============= START OF LOAD BALANCING ============== 13689.1 LDB: ============== END OF LOAD BALANCING =============== 13689.1 LDB: =============== DONE WITH MIGRATION ================ 13689.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13689.4 LDB: Largest compute 754 load 0.042395 is 14.3% of average load 0.296183 LDB: Average compute 0.010215 is 3.4% of average load 0.296183 LDB: TIME 13689.4 LOAD: AVG 0.296183 MAX 0.323061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13689.4 LOAD: AVG 0.296183 MAX 0.323061 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13689.4 LOAD: AVG 0.296183 MAX 0.31199 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13689.4 LDB: =============== DONE WITH MIGRATION ================ 13689.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42527000 173.992 67.5053 308.148 67.5053 -71.1412 -23.4859 308.148 -23.4859 -286.855 GPRESSURE: 42527000 312.779 -71.6318 291.187 169.722 -175.35 131.252 -147.916 185.879 -339.491 PRESSAVG: 42527000 62.9214 -8.16014 60.0603 -8.16014 -46.8833 -4.62596 60.0603 -4.62596 -24.9507 GPRESSAVG: 42527000 63.4037 -9.45449 61.0851 -9.16302 -49.63 -3.28409 58.1995 -4.29876 -23.8249 TIMING: 42527000 CPU: 13689.4, 0.00840319/step Wall: 13689.4, 0.00840319/step, 17.4436 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42527000 1891.2580 10439.2064 6868.1308 94.0042 -67856.1514 -439.1924 0.0000 0.0000 22082.4389 -26920.3054 312.0581 -49002.7443 -26748.0817 311.2826 -61.3347 -67.3538 312676.0824 -2.9709 -3.3504 PRESSURE: 42527500 494.324 -141.224 106.278 -141.224 109.11 -93.8966 106.278 -93.8966 388.752 GPRESSURE: 42527500 500.367 -21.7143 -17.0295 -121.442 280.872 -163.621 113.812 -85.1497 231.465 PRESSAVG: 42527500 106.322 -24.69 71.4766 -24.69 -27.5012 59.7203 71.4766 59.7203 -32.4792 GPRESSAVG: 42527500 105.994 -26.4529 70.3508 -25.4247 -26.5923 58.0902 73.5747 57.2099 -33.7492 TIMING: 42527500 CPU: 13693.6, 0.00836244/step Wall: 13693.6, 0.00836244/step, 17.3579 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42527500 1854.3676 10218.3423 6871.2457 92.1132 -67968.0827 -387.8993 0.0000 0.0000 22194.7239 -27125.1893 313.6449 -49319.9133 -26945.9296 311.8245 330.7286 337.5680 310855.0327 15.4472 15.2174 PRESSURE: 42528000 -259.625 48.9688 209.993 48.9688 -648.825 -332.778 209.993 -332.778 531.68 GPRESSURE: 42528000 -224.579 143.119 59.9631 50.4038 -478.933 -413.462 137.149 -94.2381 410.218 PRESSAVG: 42528000 -9.30086 -34.5899 69.4762 -34.5899 6.11917 -6.31961 69.4762 -6.31961 -4.90855 GPRESSAVG: 42528000 -9.68265 -34.87 69.2524 -33.6251 7.45351 -3.75679 69.0589 -6.5617 -4.72922 TIMING: 42528000 CPU: 13697.8, 0.00849328/step Wall: 13697.8, 0.00849328/step, 17.6283 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42528000 1851.5807 10374.6906 6867.2986 82.8323 -67583.8850 -666.3747 0.0000 0.0000 21887.2394 -27186.6181 309.2996 -49073.8575 -27012.1058 311.0323 -125.5901 -97.7646 310710.0335 -2.6967 -2.3195 LDB: ============= START OF LOAD BALANCING ============== 13702.6 LDB: ============== END OF LOAD BALANCING =============== 13702.6 LDB: =============== DONE WITH MIGRATION ================ 13702.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13702.9 LDB: Largest compute 754 load 0.041000 is 13.9% of average load 0.295084 LDB: Average compute 0.010200 is 3.5% of average load 0.295084 LDB: TIME 13702.9 LOAD: AVG 0.295084 MAX 0.31966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13702.9 LOAD: AVG 0.295084 MAX 0.31966 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13702.9 LOAD: AVG 0.295084 MAX 0.310632 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13702.9 LDB: =============== DONE WITH MIGRATION ================ 13702.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42528500 -599.903 2.63923 351.071 2.63923 -47.4906 -66.3128 351.071 -66.3128 347.8 GPRESSURE: 42528500 -526.689 -146.304 252.553 -156.724 -64.9887 16.2542 176.323 -415.881 296.623 PRESSAVG: 42528500 -81.2484 11.3638 16.5827 11.3638 3.63594 29.3842 16.5827 29.3842 -14.405 GPRESSAVG: 42528500 -81.5286 12.7932 17.4901 10.4584 1.40017 30.4634 17.2745 29.3819 -16.1214 TIMING: 42528500 CPU: 13702, 0.00846829/step Wall: 13702, 0.00846829/step, 17.5752 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42528500 1881.4736 10396.9905 6918.9875 80.1214 -67644.6037 -705.0125 0.0000 0.0000 22091.5711 -26980.4721 312.1871 -49072.0432 -26815.3891 310.6742 -99.8645 -98.3516 312312.8321 -30.6725 -32.0833 PRESSURE: 42529000 546.36 164.488 97.773 164.488 97.7961 104.613 97.773 104.613 401.777 GPRESSURE: 42529000 614.21 106.144 23.2819 90.9796 85.3387 165.42 132.041 15.1975 471.694 PRESSAVG: 42529000 11.5855 43.5674 -20.4942 43.5674 48.0914 52.9874 -20.4942 52.9874 11.8968 GPRESSAVG: 42529000 12.7213 43.9412 -18.7612 44.6241 46.2173 51.972 -20.8452 54.3646 12.3905 TIMING: 42529000 CPU: 13706.2, 0.00836409/step Wall: 13706.2, 0.00836409/step, 17.3578 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42529000 1799.2488 10500.6487 6846.4235 96.2637 -67489.3996 -617.8351 0.0000 0.0000 21903.1988 -26961.4511 309.5252 -48864.6499 -26794.0450 311.9452 348.6444 390.4143 311330.8694 23.8579 23.7764 PRESSURE: 42529500 -17.0766 -98.2593 -23.1026 -98.2593 -403.771 -146.696 -23.1026 -146.696 224.089 GPRESSURE: 42529500 -54.5181 -330.429 24.1121 -3.12602 -308.229 -262.097 -114.891 -103.603 213.013 PRESSAVG: 42529500 28.7284 8.76185 37.8122 8.76185 -34.3248 10.7756 37.8122 10.7756 -42.2154 GPRESSAVG: 42529500 26.3665 8.80055 37.7265 8.67915 -35.683 10.5251 38.3906 10.0347 -43.7511 TIMING: 42529500 CPU: 13710.4, 0.00838787/step Wall: 13710.4, 0.00838787/step, 17.406 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42529500 1846.6436 10383.2901 6857.3836 80.0015 -67977.1837 -410.4512 0.0000 0.0000 22121.2099 -27099.1062 312.6060 -49220.3161 -26921.1065 312.0704 -65.5860 -49.9114 311958.8184 -15.9373 -17.6892 LDB: ============= START OF LOAD BALANCING ============== 13716 LDB: ============== END OF LOAD BALANCING =============== 13716 LDB: =============== DONE WITH MIGRATION ================ 13716 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13716.3 LDB: Largest compute 754 load 0.041546 is 14.0% of average load 0.296115 LDB: Average compute 0.010228 is 3.5% of average load 0.296115 LDB: TIME 13716.3 LOAD: AVG 0.296115 MAX 0.328051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13716.3 LOAD: AVG 0.296115 MAX 0.328051 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13716.3 LOAD: AVG 0.296115 MAX 0.311921 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13716.3 LDB: =============== DONE WITH MIGRATION ================ 13716.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42530000 WRITING COORDINATES TO RESTART FILE AT STEP 42530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42530000 -699.915 -162.585 139.228 -162.585 -223.562 -285.488 139.228 -285.488 -32.5306 GPRESSURE: 42530000 -636.956 -84.098 146.892 -117.633 -247.772 -370.733 91.5896 -294.033 -52.3897 PRESSAVG: 42530000 22.8285 -26.2818 -59.6125 -26.2818 -78.2801 0.497864 -59.6125 0.497864 3.17498 GPRESSAVG: 42530000 20.9265 -25.209 -60.0459 -24.8547 -80.1709 0.156005 -58.1368 0.661761 1.30746 TIMING: 42530000 CPU: 13714.6, 0.00839523/step Wall: 13714.6, 0.00839523/step, 17.4201 hours remaining, 3839.011719 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: 42530000 1893.8908 10451.4176 6879.9290 94.0631 -67651.6687 -779.7685 0.0000 0.0000 21888.3969 -27223.7397 309.3160 -49112.1366 -27053.2344 311.0748 -318.6693 -312.3727 311985.5404 -17.4256 -19.3123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42530000 PRESSURE: 42530500 457.556 385.344 -201.677 385.344 130.186 170.053 -201.677 170.053 -544.315 GPRESSURE: 42530500 395.585 343.461 -145.296 267.004 -24.5619 136.097 -51.9818 91.2821 -304.682 PRESSAVG: 42530500 38.0105 -26.901 89.3883 -26.901 20.4835 19.5803 89.3883 19.5803 22.6226 GPRESSAVG: 42530500 38.2739 -27.3855 90.1707 -28.5046 19.2462 20.7312 90.1957 17.7439 24.0371 TIMING: 42530500 CPU: 13718.8, 0.00830677/step Wall: 13718.8, 0.00830677/step, 17.2354 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42530500 1916.4119 10303.1697 6884.3587 75.7282 -67780.2653 -719.5092 0.0000 0.0000 22062.6788 -27257.4273 311.7789 -49320.1061 -27083.2437 310.2768 14.4758 22.1137 311132.9391 27.0389 27.1858 PRESSURE: 42531000 596.774 103.23 -359.969 103.23 595.063 -231.365 -359.969 -231.365 -332.767 GPRESSURE: 42531000 634.244 -59.5528 -421.081 -6.92818 730.002 -278.378 -131.014 -279.174 -464.88 PRESSAVG: 42531000 14.8514 -47.8132 -35.5301 -47.8132 32.4548 22.6485 -35.5301 22.6485 -38.5418 GPRESSAVG: 42531000 15.3214 -50.0344 -37.0843 -45.7683 31.6381 24.3488 -33.3787 25.1443 -39.2487 TIMING: 42531000 CPU: 13722.9, 0.00830312/step Wall: 13722.9, 0.00830312/step, 17.2267 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42531000 1885.3177 10386.5781 6846.7340 70.1786 -67767.2723 -527.3510 0.0000 0.0000 21947.8260 -27157.9890 310.1558 -49105.8150 -26990.9817 310.0247 286.3569 299.7886 309752.5302 2.9215 2.5703 PRESSURE: 42531500 170.003 -135.608 45.03 -135.608 54.7521 245.876 45.03 245.876 716.804 GPRESSURE: 42531500 261.714 -211.477 113.419 -293.894 188.318 163.714 -209.671 332.647 565.279 PRESSAVG: 42531500 64.2301 5.80304 7.36162 5.80304 -70.8093 -9.34736 7.36162 -9.34736 1.84405 GPRESSAVG: 42531500 63.6126 8.70205 8.68551 5.35018 -69.6337 -11.9116 7.58156 -10.3894 1.43351 TIMING: 42531500 CPU: 13727.1, 0.0083186/step Wall: 13727.1, 0.0083186/step, 17.2576 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42531500 1845.4497 10265.8399 6819.4094 79.2025 -67733.7117 -558.9365 0.0000 0.0000 21836.5937 -27446.1531 308.5839 -49282.7467 -27280.9479 308.9192 313.8528 338.4369 311172.7841 -1.5784 -1.5292 LDB: ============= START OF LOAD BALANCING ============== 13729.3 LDB: ============== END OF LOAD BALANCING =============== 13729.3 LDB: =============== DONE WITH MIGRATION ================ 13729.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13729.6 LDB: Largest compute 754 load 0.043026 is 14.6% of average load 0.295591 LDB: Average compute 0.010202 is 3.5% of average load 0.295591 LDB: TIME 13729.6 LOAD: AVG 0.295591 MAX 0.320896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13729.6 LOAD: AVG 0.295591 MAX 0.320896 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13729.6 LOAD: AVG 0.295591 MAX 0.311646 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13729.6 LDB: =============== DONE WITH MIGRATION ================ 13729.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42532000 -479.448 63.2693 49.7116 63.2693 525.186 257.643 49.7116 257.643 -36.9918 GPRESSURE: 42532000 -410.853 83.4147 -50.2559 21.2362 521.027 119.57 121.243 234.976 18.6903 PRESSAVG: 42532000 46.2482 -37.1648 24.6601 -37.1648 -25.7555 37.3294 24.6601 37.3294 2.78128 GPRESSAVG: 42532000 46.7712 -36.5672 24.1113 -39.3415 -25.38 37.9443 26.2304 36.9755 3.83666 TIMING: 42532000 CPU: 13731.3, 0.00839491/step Wall: 13731.3, 0.00839491/step, 17.4148 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42532000 1872.6959 10480.8695 6884.0448 83.0449 -67849.9456 -596.3585 0.0000 0.0000 21905.6265 -27220.0225 309.5595 -49125.6490 -27049.4310 309.7196 2.9156 42.9546 310906.6133 7.7580 8.4093 PRESSURE: 42532500 -307.429 -149.226 -330.945 -149.226 -204.713 230.957 -330.945 230.957 364.91 GPRESSURE: 42532500 -356.895 -144.095 -415.067 -240.36 -135.263 247.958 -67.8345 -75.3668 408.666 PRESSAVG: 42532500 50.3505 -22.2554 -68.8811 -22.2554 29.2213 -2.49436 -68.8811 -2.49436 29.6795 GPRESSAVG: 42532500 49.9984 -22.4727 -68.4789 -20.2578 27.8649 -1.50919 -70.5104 -2.54089 30.0861 TIMING: 42532500 CPU: 13735.5, 0.00841222/step Wall: 13735.5, 0.00841222/step, 17.4495 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42532500 1905.2900 10367.5062 6867.1406 84.0095 -67651.4902 -729.0100 0.0000 0.0000 21996.3504 -27160.2034 310.8415 -49156.5539 -26977.4489 310.3031 -49.0774 -27.8306 309681.1383 36.4171 35.9831 PRESSURE: 42533000 -441.031 441.521 -667.022 441.521 388.455 346.064 -667.022 346.064 -184.586 GPRESSURE: 42533000 -434.071 384.49 -713.122 499.428 475.143 224.766 -672.731 455.808 -144.703 PRESSAVG: 42533000 -9.47739 20.4756 -22.5533 20.4756 -16.2478 69.3716 -22.5533 69.3716 26.6789 GPRESSAVG: 42533000 -8.96473 20.6089 -23.1974 19.5598 -16.305 68.4405 -22.992 68.8663 28.0143 TIMING: 42533000 CPU: 13739.7, 0.00836784/step Wall: 13739.7, 0.00836784/step, 17.3563 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42533000 1873.6775 10390.0395 6864.6462 67.0906 -67662.9086 -712.9526 0.0000 0.0000 22018.1610 -27162.2464 311.1498 -49180.4074 -26993.4104 311.3716 -79.0536 -34.5432 311736.2002 0.3179 0.9149 LDB: ============= START OF LOAD BALANCING ============== 13742.7 LDB: ============== END OF LOAD BALANCING =============== 13742.7 LDB: =============== DONE WITH MIGRATION ================ 13742.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13743.1 LDB: Largest compute 754 load 0.039640 is 13.4% of average load 0.295897 LDB: Average compute 0.010226 is 3.5% of average load 0.295897 LDB: TIME 13743.1 LOAD: AVG 0.295897 MAX 0.321645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13743.1 LOAD: AVG 0.295897 MAX 0.321645 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13743.1 LOAD: AVG 0.295897 MAX 0.312106 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13743.1 LDB: =============== DONE WITH MIGRATION ================ 13743.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42533500 -90.4961 313.064 -84.5726 313.064 -523.712 214.586 -84.5726 214.586 -124.488 GPRESSURE: 42533500 -123.753 193.581 -85.2712 144.821 -422.775 -2.56893 -183.164 24.6544 -117.999 PRESSAVG: 42533500 28.0215 -13.7926 3.81086 -13.7926 -47.8406 -32.8405 3.81086 -32.8405 15.0092 GPRESSAVG: 42533500 29.6707 -12.6584 3.9904 -12.6607 -49.1455 -32.2723 5.61911 -33.2386 15.3909 TIMING: 42533500 CPU: 13743.8, 0.00834317/step Wall: 13743.8, 0.00834317/step, 17.304 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42533500 1889.3558 10507.2313 6837.4479 82.7568 -68043.5875 -490.5900 0.0000 0.0000 21867.5730 -27349.8127 309.0217 -49217.3857 -27187.9802 310.4976 -246.2318 -221.5089 311496.4886 -1.6033 -1.3613 PRESSURE: 42534000 -20.6895 244.306 -19.7692 244.306 -11.7175 -193.54 -19.7692 -193.54 148.144 GPRESSURE: 42534000 16.7564 205.238 -55.6827 113.787 22.3348 -229.824 -6.19476 -10.5389 142.902 PRESSAVG: 42534000 -43.5471 -52.5748 17.3953 -52.5748 -67.5932 -0.742214 17.3953 -0.742214 12.3909 GPRESSAVG: 42534000 -42.874 -53.952 16.6988 -51.575 -66.096 -2.31581 16.7848 -0.968611 13.6963 TIMING: 42534000 CPU: 13748, 0.0082856/step Wall: 13748, 0.0082856/step, 17.1834 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42534000 1898.9431 10354.0899 6881.5963 78.2965 -67861.4350 -682.9174 0.0000 0.0000 21863.9570 -27467.4696 308.9706 -49331.4265 -27294.4612 310.0849 38.5790 60.6645 311444.9328 -32.9165 -31.7579 PRESSURE: 42534500 1096.13 233.709 38.1358 233.709 483.439 209.041 38.1358 209.041 -342.663 GPRESSURE: 42534500 1092.03 154.212 -27.6819 143.694 457.307 226.224 184.036 29.3694 -230.073 PRESSAVG: 42534500 -8.77037 -55.9818 18.2657 -55.9818 19.9426 90.5622 18.2657 90.5622 -8.85542 GPRESSAVG: 42534500 -7.91816 -57.0128 20.392 -56.1171 20.5404 91.9484 19.8497 90.6786 -10.4999 TIMING: 42534500 CPU: 13752.1, 0.00833587/step Wall: 13752.1, 0.00833587/step, 17.2865 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42534500 1890.2615 10452.2116 6807.1583 82.6250 -67893.0223 -669.6189 0.0000 0.0000 21940.5151 -27389.8697 310.0525 -49330.3848 -27224.7039 309.3234 412.3022 439.7562 310342.3195 0.7723 0.7075 LDB: ============= START OF LOAD BALANCING ============== 13756.1 LDB: ============== END OF LOAD BALANCING =============== 13756.1 LDB: =============== DONE WITH MIGRATION ================ 13756.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13756.4 LDB: Largest compute 754 load 0.039254 is 13.2% of average load 0.296273 LDB: Average compute 0.010227 is 3.5% of average load 0.296273 LDB: TIME 13756.4 LOAD: AVG 0.296273 MAX 0.321846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13756.4 LOAD: AVG 0.296273 MAX 0.321846 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13756.4 LOAD: AVG 0.296273 MAX 0.312473 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13756.4 LDB: =============== DONE WITH MIGRATION ================ 13756.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42535000 WRITING COORDINATES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42535000 -366.06 -108.554 -240.264 -108.554 -141.392 34.6509 -240.264 34.6509 -748.535 GPRESSURE: 42535000 -305.132 -126.035 -214.372 -58.827 -131.173 112.187 -272.25 -78.0281 -711.892 PRESSAVG: 42535000 28.7567 -35.932 -3.08064 -35.932 -20.985 97.5875 -3.08064 97.5875 -13.7616 GPRESSAVG: 42535000 30.7029 -34.525 -2.6952 -37.3049 -22.4322 98.1687 -4.89266 98.9338 -14.9009 TIMING: 42535000 CPU: 13756.3, 0.00841838/step Wall: 13756.3, 0.00841838/step, 17.4564 hours remaining, 3839.011719 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: 42535000 1861.9739 10395.4983 6837.6005 87.2456 -67734.2421 -738.4651 0.0000 0.0000 21925.2217 -27365.1672 309.8364 -49290.3888 -27195.5973 309.5696 -418.6623 -382.7320 311715.6752 -1.9966 -2.2100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42535000 PRESSURE: 42535500 -99.7061 -191.467 -335.678 -191.467 386.26 315.11 -335.678 315.11 -810.235 GPRESSURE: 42535500 13.1299 -177.138 -404.725 -120.846 280.938 202.181 -318.648 364.975 -749.897 PRESSAVG: 42535500 -0.172431 5.74093 -62.3224 5.74093 14.7005 28.2424 -62.3224 28.2424 11.9629 GPRESSAVG: 42535500 0.5736 7.51209 -61.8132 7.47897 13.9427 29.5821 -61.2144 27.55 12.2707 TIMING: 42535500 CPU: 13760.5, 0.00836419/step Wall: 13760.5, 0.00836418/step, 17.3429 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42535500 1890.0515 10434.2072 6824.8222 72.6265 -67882.1718 -490.3736 0.0000 0.0000 21828.1595 -27322.6785 308.4647 -49150.8380 -27153.4293 310.1227 -174.5604 -151.9432 310569.3664 8.8303 8.9290 PRESSURE: 42536000 -197.789 -665.262 168.277 -665.262 -199.896 91.5155 168.277 91.5155 -110.437 GPRESSURE: 42536000 -75.15 -475.416 43.5252 -489.353 -109.997 265.555 99.2777 119.439 -237.762 PRESSAVG: 42536000 35.607 -1.96531 16.1506 -1.96531 -12.3222 20.1653 16.1506 20.1653 5.42528 GPRESSAVG: 42536000 36.5079 -4.08292 14.3871 0.0962241 -11.8778 20.159 15.0681 20.1022 4.95863 TIMING: 42536000 CPU: 13764.7, 0.0083584/step Wall: 13764.7, 0.0083584/step, 17.3297 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42536000 1867.0762 10234.6068 6804.6996 82.2677 -67687.5265 -617.9589 0.0000 0.0000 21924.5074 -27392.3276 309.8263 -49316.8350 -27212.0041 308.2564 -169.3740 -140.9697 310586.3548 9.5700 9.8629 LDB: ============= START OF LOAD BALANCING ============== 13769.4 LDB: ============== END OF LOAD BALANCING =============== 13769.4 LDB: =============== DONE WITH MIGRATION ================ 13769.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13769.8 LDB: Largest compute 1092 load 0.039181 is 13.2% of average load 0.297020 LDB: Average compute 0.010252 is 3.5% of average load 0.297020 LDB: TIME 13769.8 LOAD: AVG 0.29702 MAX 0.321766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13769.8 LOAD: AVG 0.29702 MAX 0.321766 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13769.8 LOAD: AVG 0.29702 MAX 0.31312 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13769.8 LDB: =============== DONE WITH MIGRATION ================ 13769.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42536500 -735.146 96.1436 45.9571 96.1436 258.856 381.185 45.9571 381.185 493.095 GPRESSURE: 42536500 -710.276 102.598 45.9186 122.056 450.805 358.524 91.3643 288.214 317.992 PRESSAVG: 42536500 29.5715 14.7648 7.68701 14.7648 -10.4752 20.7869 7.68701 20.7869 2.74265 GPRESSAVG: 42536500 29.2497 17.1346 9.6117 12.7522 -9.98239 19.8941 10.3757 23.3688 4.10225 TIMING: 42536500 CPU: 13768.9, 0.00836903/step Wall: 13768.9, 0.00836903/step, 17.3506 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42536500 1913.6554 10357.2350 6867.8509 77.4073 -67772.1544 -531.5125 0.0000 0.0000 21819.7603 -27267.7580 308.3461 -49087.5183 -27096.8745 310.7985 5.6018 19.5070 311018.0458 7.2796 7.7899 PRESSURE: 42537000 157.104 -21.6608 167.578 -21.6608 613.878 221.387 167.578 221.387 584.395 GPRESSURE: 42537000 109.656 273.34 43.1326 108.716 628.654 84.4003 234.596 199.416 622.026 PRESSAVG: 42537000 11.492 -8.04278 35.0686 -8.04278 -34.6534 15.406 35.0686 15.406 45.3163 GPRESSAVG: 42537000 10.4177 -8.1068 34.1873 -7.15078 -33.6433 15.1847 36.326 15.0351 45.758 TIMING: 42537000 CPU: 13773, 0.00829946/step Wall: 13773, 0.00829946/step, 17.2052 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42537000 1831.5329 10385.9470 6858.8502 91.1116 -67576.1957 -747.3718 0.0000 0.0000 21910.6918 -27245.4339 309.6310 -49156.1257 -27068.9403 309.7103 451.7920 453.4451 312186.4342 7.3849 7.5108 PRESSURE: 42537500 -355.626 -153.999 -170.64 -153.999 260.51 -463.396 -170.64 -463.396 253.013 GPRESSURE: 42537500 -338.082 20.7125 -133.94 -182.945 410.528 -132.975 -44.9646 -345.652 160.969 PRESSAVG: 42537500 9.9007 -36.3636 35.0474 -36.3636 -18.339 3.22077 35.0474 3.22077 -0.433712 GPRESSAVG: 42537500 9.36497 -37.5795 35.5618 -35.8885 -18.6437 3.86539 33.8665 4.32407 -1.18976 TIMING: 42537500 CPU: 13777.2, 0.00833807/step Wall: 13777.2, 0.00833807/step, 17.2841 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42537500 1862.5626 10481.0450 6824.9063 76.2388 -67855.3862 -494.6638 0.0000 0.0000 21974.2154 -27131.0820 310.5287 -49105.2973 -26965.1077 309.7092 52.6324 77.8050 311958.5435 -2.9573 -3.4895 LDB: ============= START OF LOAD BALANCING ============== 13782.8 LDB: ============== END OF LOAD BALANCING =============== 13782.8 LDB: =============== DONE WITH MIGRATION ================ 13782.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13783.1 LDB: Largest compute 754 load 0.040288 is 13.6% of average load 0.296506 LDB: Average compute 0.010233 is 3.5% of average load 0.296506 LDB: TIME 13783.1 LOAD: AVG 0.296506 MAX 0.317597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13783.1 LOAD: AVG 0.296506 MAX 0.317597 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13783.1 LOAD: AVG 0.296506 MAX 0.312753 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13783.1 LDB: =============== DONE WITH MIGRATION ================ 13783.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42538000 578.318 36.2433 -120.07 36.2433 565.971 -200.72 -120.07 -200.72 462.261 GPRESSURE: 42538000 425.87 111.028 28.9478 -47.6666 649.926 -18.4743 -48.6979 -402.228 573.568 PRESSAVG: 42538000 53.4903 -10.0164 1.24947 -10.0164 -66.689 6.4528 1.24947 6.4528 -5.64737 GPRESSAVG: 42538000 55.7161 -10.4281 0.934612 -11.2919 -67.12 5.50799 1.3889 6.56085 -6.14485 TIMING: 42538000 CPU: 13781.4, 0.0083616/step Wall: 13781.4, 0.00836159/step, 17.3317 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42538000 1857.3077 10229.9835 6886.3915 77.8732 -67806.7070 -442.2905 0.0000 0.0000 21942.3028 -27255.1388 310.0778 -49197.4416 -27082.1767 310.8111 535.5167 549.7882 311848.7669 -6.2820 -5.8496 PRESSURE: 42538500 -108.574 69.9249 232.615 69.9249 -158.789 -109.522 232.615 -109.522 253.462 GPRESSURE: 42538500 -72.552 83.1106 365.119 106.137 -124.862 14.3355 209.486 52.1004 272.779 PRESSAVG: 42538500 42.9781 -55.7613 15.7418 -55.7613 -31.732 -7.26177 15.7418 -7.26177 -2.66722 GPRESSAVG: 42538500 42.6416 -57.5245 17.1413 -54.2765 -32.4462 -5.73378 16.3199 -7.91629 -3.89862 TIMING: 42538500 CPU: 13785.6, 0.00838684/step Wall: 13785.6, 0.00838684/step, 17.3829 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42538500 1806.2253 10239.9859 6883.0665 79.6094 -67660.5524 -727.1956 0.0000 0.0000 22175.5425 -27203.3183 313.3738 -49378.8608 -27026.5565 310.6806 -4.6337 25.1214 310467.4395 2.8596 2.0989 PRESSURE: 42539000 -530.195 -173.679 244.24 -173.679 -524.231 70.5185 244.24 70.5185 330.913 GPRESSURE: 42539000 -472.112 -206.318 202.762 29.0995 -372.392 17.8409 156.579 145.125 204.45 PRESSAVG: 42539000 10.7072 -30.4401 8.17025 -30.4401 -37.0867 7.48371 8.17025 7.48371 -45.2083 GPRESSAVG: 42539000 11.9778 -28.7634 6.80141 -31.4967 -36.3785 8.2125 8.24145 4.06148 -43.5606 TIMING: 42539000 CPU: 13789.8, 0.00833744/step Wall: 13789.8, 0.00833744/step, 17.2793 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42539000 1919.8470 10403.3372 6864.3094 79.6551 -67658.5180 -586.6676 0.0000 0.0000 22013.1243 -26964.9126 311.0786 -48978.0369 -26790.7856 311.1197 -241.1709 -213.3510 311662.1936 -23.8626 -22.6538 PRESSURE: 42539500 -1195.25 -106.98 149.802 -106.98 -331.482 -133.336 149.802 -133.336 37.5373 GPRESSURE: 42539500 -1025.81 -227.783 293.003 181.882 -459.534 -76.347 67.437 -195.073 103.352 PRESSAVG: 42539500 7.72679 -50.2483 -6.08404 -50.2483 -44.5191 -13.7307 -6.08404 -13.7307 4.24804 GPRESSAVG: 42539500 7.11249 -49.4822 -5.38097 -47.785 -44.9561 -14.7819 -3.9418 -12.847 3.98707 TIMING: 42539500 CPU: 13793.9, 0.00827824/step Wall: 13793.9, 0.00827824/step, 17.1555 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42539500 1902.5948 10445.7559 6843.7597 96.5251 -67529.4331 -828.3156 0.0000 0.0000 22230.5829 -26838.5303 314.1516 -49069.1131 -26664.4863 311.2826 -496.3999 -460.6627 311812.4838 -10.8481 -11.2855 LDB: ============= START OF LOAD BALANCING ============== 13796.1 LDB: ============== END OF LOAD BALANCING =============== 13796.1 LDB: =============== DONE WITH MIGRATION ================ 13796.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13796.5 LDB: Largest compute 754 load 0.039782 is 13.4% of average load 0.296009 LDB: Average compute 0.010185 is 3.4% of average load 0.296009 LDB: TIME 13796.5 LOAD: AVG 0.296009 MAX 0.321189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13796.5 LOAD: AVG 0.296009 MAX 0.321189 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13796.5 LOAD: AVG 0.296009 MAX 0.312111 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13796.5 LDB: =============== DONE WITH MIGRATION ================ 13796.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42540000 WRITING COORDINATES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42540000 -316.651 -300.545 93.7074 -300.545 -218.983 -36.6756 93.7074 -36.6756 -529.468 GPRESSURE: 42540000 -366.635 -397.265 113.426 -278.307 -193.838 68.2954 138.516 -64.365 -447.371 PRESSAVG: 42540000 9.08704 21.5087 6.71595 21.5087 9.10965 33.7421 6.71595 33.7421 21.3342 GPRESSAVG: 42540000 9.59948 21.3874 7.04383 22.4715 6.95361 31.6632 4.31641 32.414 21.9566 TIMING: 42540000 CPU: 13798.1, 0.00838695/step Wall: 13798.1, 0.00838695/step, 17.3796 hours remaining, 3839.011719 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: 42540000 1888.3814 10562.8765 6876.9256 89.1544 -67813.0345 -563.4032 0.0000 0.0000 22110.4939 -26848.6058 312.4546 -48959.0997 -26671.4107 313.0018 -355.0337 -335.9481 312067.4130 13.1770 12.8366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42540000 PRESSURE: 42540500 -306.471 22.0299 -40.5134 22.0299 -265.257 47.321 -40.5134 47.321 -590.874 GPRESSURE: 42540500 -237.166 117.95 32.4685 -136.78 -216.163 -86.5435 -210.745 113.367 -652.674 PRESSAVG: 42540500 -9.04203 24.4017 -13.4157 24.4017 11.9185 7.19745 -13.4157 7.19745 -29.3706 GPRESSAVG: 42540500 -8.39075 22.9544 -13.0853 24.8168 13.3841 8.22775 -11.5299 6.09287 -29.0095 TIMING: 42540500 CPU: 13802.3, 0.00835176/step Wall: 13802.3, 0.00835176/step, 17.3055 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42540500 1928.3970 10295.1441 6841.0050 76.1194 -67641.4000 -714.7361 0.0000 0.0000 22173.4503 -27042.0202 313.3442 -49215.4705 -26859.5726 312.0640 -387.5337 -368.6677 311097.5152 -8.8314 -8.0054 PRESSURE: 42541000 223.253 -106.264 -5.73116 -106.264 241.193 -37.7717 -5.73116 -37.7717 -595.114 GPRESSURE: 42541000 231.319 -54.2329 90.5069 -24.0514 156.687 -15.6487 -19.9119 15.8162 -453.036 PRESSAVG: 42541000 13.5632 21.6173 28.5926 21.6173 6.40425 -44.1397 28.5926 -44.1397 -14.9986 GPRESSAVG: 42541000 13.8501 24.509 29.9738 24.4945 8.01645 -44.8066 26.4017 -43.6664 -15.4614 TIMING: 42541000 CPU: 13806.5, 0.00837581/step Wall: 13806.5, 0.00837581/step, 17.3542 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42541000 1875.6810 10341.5433 6840.5064 89.5816 -67933.3806 -556.8808 0.0000 0.0000 21951.2972 -27391.6519 310.2049 -49342.9491 -27216.0795 311.0350 -43.5558 -21.6767 310133.1519 1.6563 2.1351 LDB: ============= START OF LOAD BALANCING ============== 13809.5 LDB: ============== END OF LOAD BALANCING =============== 13809.5 LDB: =============== DONE WITH MIGRATION ================ 13809.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13809.9 LDB: Largest compute 754 load 0.038748 is 13.1% of average load 0.296387 LDB: Average compute 0.010226 is 3.5% of average load 0.296387 LDB: TIME 13809.9 LOAD: AVG 0.296387 MAX 0.319639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13809.9 LOAD: AVG 0.296387 MAX 0.319639 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13809.9 LOAD: AVG 0.296387 MAX 0.312514 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13809.9 LDB: =============== DONE WITH MIGRATION ================ 13809.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42541500 -160.338 191.968 334.92 191.968 -507.208 -98.1528 334.92 -98.1528 314.593 GPRESSURE: 42541500 -333.715 203.973 437.595 275.233 -380.528 -28.0279 192.569 -259.417 399.189 PRESSAVG: 42541500 -31.2798 -5.36024 19.3508 -5.36024 24.8596 27.7227 19.3508 27.7227 -3.33047 GPRESSAVG: 42541500 -31.3753 -7.51829 21.7029 -3.68033 24.1033 26.8977 17.3992 26.3725 -3.24707 TIMING: 42541500 CPU: 13810.6, 0.00834144/step Wall: 13810.6, 0.00834144/step, 17.2818 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42541500 1917.9229 10311.0818 6822.7751 81.6079 -68045.3413 -495.0368 0.0000 0.0000 21839.4575 -27567.5329 308.6244 -49406.9904 -27405.9019 308.1853 -117.6510 -105.0179 309586.2025 -3.2502 -3.5063 PRESSURE: 42542000 56.5497 -343.23 277.016 -343.23 -317.557 398.204 277.016 398.204 125.29 GPRESSURE: 42542000 121.925 -298.619 339.558 -398.019 -274.223 32.3216 -7.13415 255.453 104.993 PRESSAVG: 42542000 -9.50259 3.94067 60.8009 3.94067 18.1498 2.63281 60.8009 2.63281 -41.7942 GPRESSAVG: 42542000 -10.1153 6.75076 60.5122 2.50281 17.9764 2.76719 60.4723 3.04092 -43.1658 TIMING: 42542000 CPU: 13814.8, 0.0084394/step Wall: 13814.8, 0.0084394/step, 17.4836 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42542000 1903.8446 10290.6501 6816.3610 75.3841 -68119.1420 -515.5379 0.0000 0.0000 21910.8212 -27637.6188 309.6329 -49548.4400 -27465.7968 308.1192 -45.2391 -15.7680 311069.2723 -11.0490 -11.7683 PRESSURE: 42542500 -395.683 303.092 122.849 303.092 -290.726 -85.2878 122.849 -85.2878 -209.663 GPRESSURE: 42542500 -240.882 284.999 -22.6359 32.0751 -335.725 44.6914 -15.3282 -61.2508 -309.471 PRESSAVG: 42542500 -16.1468 52.5875 -28.8574 52.5875 -20.2372 7.21952 -28.8574 7.21952 5.01196 GPRESSAVG: 42542500 -16.1001 53.7725 -30.5621 51.5542 -20.4792 9.32207 -28.0055 6.67893 6.48549 TIMING: 42542500 CPU: 13819, 0.00840278/step Wall: 13819, 0.00840278/step, 17.4066 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42542500 1813.2811 10298.2659 6872.1148 79.5390 -67818.2200 -616.1637 0.0000 0.0000 21882.5014 -27488.6816 309.2327 -49371.1829 -27315.0293 308.5480 -298.6907 -295.3592 312080.9166 -10.4573 -10.0313 LDB: ============= START OF LOAD BALANCING ============== 13822.9 LDB: ============== END OF LOAD BALANCING =============== 13822.9 LDB: =============== DONE WITH MIGRATION ================ 13822.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13823.3 LDB: Largest compute 754 load 0.038585 is 13.0% of average load 0.295824 LDB: Average compute 0.010192 is 3.4% of average load 0.295824 LDB: TIME 13823.3 LOAD: AVG 0.295824 MAX 0.314293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13823.3 LOAD: AVG 0.295824 MAX 0.314293 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13823.3 LOAD: AVG 0.295824 MAX 0.311785 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13823.3 LDB: =============== DONE WITH MIGRATION ================ 13823.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42543000 -335.526 49.3399 -55.1723 49.3399 -184.888 46.2736 -55.1723 46.2736 -565.152 GPRESSURE: 42543000 -475.501 200.607 -28.8792 -133.221 -152.977 35.7539 -146.705 61.1181 -401.424 PRESSAVG: 42543000 -35.283 14.1153 12.2972 14.1153 -5.63063 -1.3032 12.2972 -1.3032 -5.53863 GPRESSAVG: 42543000 -34.84 14.7025 14.4091 14.1473 -4.91539 -0.230348 11.2621 -2.64341 -5.3744 TIMING: 42543000 CPU: 13823.2, 0.0083609/step Wall: 13823.2, 0.0083609/step, 17.3187 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42543000 1947.2704 10320.2643 6847.3105 81.5437 -67744.7066 -689.0769 0.0000 0.0000 22086.5401 -27150.8543 312.1161 -49237.3944 -26973.5559 310.1091 -361.8552 -343.3007 311877.6543 -15.4841 -15.0433 PRESSURE: 42543500 203.859 -266.363 93.0048 -266.363 -392.468 -282.962 93.0048 -282.962 172.064 GPRESSURE: 42543500 61.0948 -432.964 41.367 -344.718 -361.797 -395.388 13.0404 -93.2378 386.772 PRESSAVG: 42543500 -19.8057 10.2324 40.0126 10.2324 -13.9596 12.1226 40.0126 12.1226 -17.4217 GPRESSAVG: 42543500 -18.6446 9.55842 39.7514 11.1416 -13.2145 10.7779 41.2215 14.8478 -17.5821 TIMING: 42543500 CPU: 13827.4, 0.00841473/step Wall: 13827.4, 0.00841472/step, 17.429 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42543500 1898.3129 10408.9646 6842.3280 79.8210 -67962.6422 -294.8463 0.0000 0.0000 21984.0938 -27043.9682 310.6683 -49028.0620 -26879.9613 311.0397 -5.5150 28.6899 310549.9656 -17.0623 -16.4804 PRESSURE: 42544000 924.226 279.377 -188.804 279.377 446.592 255.463 -188.804 255.463 -224.17 GPRESSURE: 42544000 899.265 43.5632 -211.752 267.132 395.759 267.365 -165.731 225.629 -186.995 PRESSAVG: 42544000 23.0605 8.09725 9.77645 8.09725 -33.0182 37.4122 9.77645 37.4122 7.49061 GPRESSAVG: 42544000 21.4981 7.90608 9.45413 7.60485 -32.7106 37.4429 9.98282 36.6188 8.74303 TIMING: 42544000 CPU: 13831.7, 0.00843815/step Wall: 13831.7, 0.00843815/step, 17.4763 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42544000 1828.0046 10399.0044 6848.6407 82.8526 -67654.7900 -542.2236 0.0000 0.0000 22120.7307 -26917.7807 312.5992 -49038.5114 -26750.3863 311.7204 382.2160 369.3429 310214.9833 -0.8224 -0.8231 LDB: ============= START OF LOAD BALANCING ============== 13836.4 LDB: ============== END OF LOAD BALANCING =============== 13836.4 LDB: =============== DONE WITH MIGRATION ================ 13836.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13836.7 LDB: Largest compute 754 load 0.044420 is 15.0% of average load 0.296253 LDB: Average compute 0.010203 is 3.4% of average load 0.296253 LDB: TIME 13836.7 LOAD: AVG 0.296253 MAX 0.320607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13836.7 LOAD: AVG 0.296253 MAX 0.320607 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13836.7 LOAD: AVG 0.296253 MAX 0.312479 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13836.7 LDB: =============== DONE WITH MIGRATION ================ 13836.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42544500 -598.913 442.721 0.639311 442.721 -78.7792 -93.8239 0.639311 -93.8239 -194.592 GPRESSURE: 42544500 -729.779 467.332 56.8084 -57.9514 -5.55352 -246.158 4.55558 19.6519 -80.0118 PRESSAVG: 42544500 -17.1672 20.8609 14.414 20.8609 16.547 24.9478 14.414 24.9478 23.9513 GPRESSAVG: 42544500 -17.6159 21.5089 17.1216 21.2404 17.503 23.7748 15.4958 25.5636 21.9936 TIMING: 42544500 CPU: 13835.9, 0.0084058/step Wall: 13835.9, 0.0084058/step, 17.4082 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42544500 1828.0928 10503.0529 6881.9554 73.4674 -67677.5278 -621.3154 0.0000 0.0000 21888.8408 -27123.4339 309.3223 -49012.2746 -26965.5319 310.5702 -290.7614 -271.7813 312765.9941 7.7770 7.2936 WRITING COORDINATES TO DCD FILE AT STEP 42545000 WRITING COORDINATES TO RESTART FILE AT STEP 42545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42545000 107.657 298.007 293.441 298.007 -361.87 119.231 293.441 119.231 -221.094 GPRESSURE: 42545000 122.072 77.8633 260.492 171.756 -342.14 106.753 271.208 18.8041 -259.307 PRESSAVG: 42545000 32.0185 14.4171 -10.3258 14.4171 -24.6118 26.3603 -10.3258 26.3603 2.03371 GPRESSAVG: 42545000 32.0524 17.0839 -12.5224 15.3301 -24.9124 27.9639 -10.6924 25.871 1.67669 TIMING: 42545000 CPU: 13840.1, 0.008418/step Wall: 13840.1, 0.008418/step, 17.4323 hours remaining, 3839.011719 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: 42545000 1881.1932 10445.8077 6846.7191 75.8104 -67805.0480 -550.7932 0.0000 0.0000 22102.4890 -27003.8219 312.3414 -49106.3108 -26827.5817 311.6292 -158.4358 -159.7915 311269.4265 3.1468 2.9389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42545000 PRESSURE: 42545500 -153.386 239.412 -88.4973 239.412 -259.815 305.459 -88.4973 305.459 -867.211 GPRESSURE: 42545500 -327.417 271.906 -147.56 313.548 -168.51 284.557 -29.0719 214.398 -681.086 PRESSAVG: 42545500 65.476 -7.70177 46.2799 -7.70177 -62.008 -33.8445 46.2799 -33.8445 -16.8404 GPRESSAVG: 42545500 63.8611 -8.63954 45.3756 -4.10426 -64.0826 -34.3036 46.3432 -34.0331 -16.6295 TIMING: 42545500 CPU: 13844.3, 0.00843406/step Wall: 13844.3, 0.00843406/step, 17.4644 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42545500 1854.9882 10452.0387 6838.8185 89.8244 -67574.6431 -853.4934 0.0000 0.0000 21875.8704 -27316.5963 309.1390 -49192.4667 -27146.9624 311.2323 -426.8039 -392.3379 310316.4196 -4.4575 -5.6170 LDB: ============= START OF LOAD BALANCING ============== 13849.9 LDB: ============== END OF LOAD BALANCING =============== 13849.9 LDB: =============== DONE WITH MIGRATION ================ 13849.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13850.2 LDB: Largest compute 754 load 0.043266 is 14.5% of average load 0.297972 LDB: Average compute 0.010295 is 3.5% of average load 0.297972 LDB: TIME 13850.2 LOAD: AVG 0.297972 MAX 0.322578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13850.2 LOAD: AVG 0.297972 MAX 0.322578 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13850.2 LOAD: AVG 0.297972 MAX 0.314298 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13850.2 LDB: =============== DONE WITH MIGRATION ================ 13850.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42546000 -646.009 177.948 505.993 177.948 -688.183 37.6779 505.993 37.6779 225.199 GPRESSURE: 42546000 -611.827 236.333 418.079 146.666 -613.259 23.6145 462.91 -95.5904 173.883 PRESSAVG: 42546000 -0.782106 40.3887 28.548 40.3887 0.818055 58.771 28.548 58.771 1.86582 GPRESSAVG: 42546000 -0.91495 41.8525 31.5999 38.0523 0.8969 60.1127 27.4117 58.7152 -0.272677 TIMING: 42546000 CPU: 13848.5, 0.00844649/step Wall: 13848.5, 0.00844649/step, 17.4889 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42546000 1868.4652 10307.6730 6840.3420 80.3983 -68001.1018 -571.4015 0.0000 0.0000 22036.4118 -27439.2130 311.4077 -49475.6247 -27256.6513 309.6005 -369.6643 -350.4007 309810.7034 0.6339 -0.0969 PRESSURE: 42546500 295.237 -76.7698 35.9735 -76.7698 -266.337 252.739 35.9735 252.739 282.39 GPRESSURE: 42546500 212.026 -36.8585 -224.335 -112.898 16.54 397.841 111.688 404.718 150.707 PRESSAVG: 42546500 33.8991 30.1338 -16.1321 30.1338 -42.2075 16.9582 -16.1321 16.9582 9.85817 GPRESSAVG: 42546500 32.5934 30.1449 -16.7835 30.699 -42.2479 17.0325 -15.2903 19.3759 10.0375 TIMING: 42546500 CPU: 13852.7, 0.00842308/step Wall: 13852.7, 0.00842308/step, 17.4393 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42546500 1852.6795 10456.7708 6823.4093 82.6558 -67754.4850 -780.9402 0.0000 0.0000 21999.6264 -27320.2835 310.8878 -49319.9099 -27141.2342 309.9400 103.7635 126.4242 310424.7180 0.5166 0.1277 PRESSURE: 42547000 -79.0358 339.526 -74.2339 339.526 -280.351 86.1897 -74.2339 86.1897 -204.177 GPRESSURE: 42547000 88.4382 328.148 61.7541 359.731 -351.607 -17.5141 -186.154 163.325 -294.742 PRESSAVG: 42547000 43.6162 32.343 30.1418 32.343 -24.0794 89.0815 30.1418 89.0815 5.55956 GPRESSAVG: 42547000 44.2705 33.0781 29.7577 32.7831 -23.9748 90.2418 29.9638 89.5374 5.36861 TIMING: 42547000 CPU: 13856.9, 0.00839938/step Wall: 13856.9, 0.00839938/step, 17.3891 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42547000 1837.3914 10210.9811 6860.1259 82.5139 -67684.0226 -609.3965 0.0000 0.0000 21886.2701 -27416.1367 309.2859 -49302.4068 -27242.6615 309.0659 -187.8546 -185.9703 311458.6213 8.3655 8.5548 PRESSURE: 42547500 172.849 -166.327 225.533 -166.327 216.669 -130.777 225.533 -130.777 863.081 GPRESSURE: 42547500 124.148 -73.87 266.925 54.1332 141.244 -264.963 106.965 -81.8349 913.407 PRESSAVG: 42547500 -11.0235 64.4977 64.1181 64.4977 -43.7616 18.82 64.1181 18.82 20.7502 GPRESSAVG: 42547500 -11.9995 62.6942 65.4837 63.6814 -42.0471 16.7367 65.4457 21.4091 21.2159 TIMING: 42547500 CPU: 13861.1, 0.00837715/step Wall: 13861.1, 0.00837715/step, 17.3419 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42547500 1831.0897 10379.7766 6858.6840 78.9259 -67714.6705 -590.7452 0.0000 0.0000 22017.3732 -27139.5663 311.1386 -49156.9395 -26978.0707 309.8898 417.5332 392.9329 310979.2841 -11.3450 -10.9436 LDB: ============= START OF LOAD BALANCING ============== 13863.3 LDB: ============== END OF LOAD BALANCING =============== 13863.3 LDB: =============== DONE WITH MIGRATION ================ 13863.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13863.7 LDB: Largest compute 754 load 0.043391 is 14.6% of average load 0.296501 LDB: Average compute 0.010225 is 3.4% of average load 0.296501 LDB: TIME 13863.7 LOAD: AVG 0.296501 MAX 0.317092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13863.7 LOAD: AVG 0.296501 MAX 0.317092 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13863.7 LOAD: AVG 0.296501 MAX 0.312303 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13863.7 LDB: =============== DONE WITH MIGRATION ================ 13863.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42548000 -393.432 96.6241 270.562 96.6241 -276.406 227.565 270.562 227.565 200.177 GPRESSURE: 42548000 -299.205 184.823 217.961 140.573 -369.457 319.597 144.648 217.029 184.683 PRESSAVG: 42548000 37.5837 52.6962 73.0818 52.6962 -39.6654 27.6479 73.0818 27.6479 -10.0323 GPRESSAVG: 42548000 37.9851 49.6253 71.7183 51.9835 -40.9159 28.8256 72.3264 27.2733 -8.79724 TIMING: 42548000 CPU: 13865.3, 0.00840517/step Wall: 13865.3, 0.00840517/step, 17.3987 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42548000 1871.3770 10291.1762 6831.9192 77.8125 -67573.6530 -661.2866 0.0000 0.0000 21940.7195 -27221.9350 310.0554 -49162.6546 -27053.6000 310.3981 -156.5540 -161.3263 311064.4138 -4.0380 -3.9094 PRESSURE: 42548500 162.164 -218.502 11.4067 -218.502 345.056 128.24 11.4067 128.24 419.02 GPRESSURE: 42548500 274.752 -168.345 23.5216 -274.677 252.153 141.625 -66.0825 99.4775 520.068 PRESSAVG: 42548500 20.911 -39.7721 -5.5516 -39.7721 11.0715 79.1699 -5.5516 79.1699 7.62804 GPRESSAVG: 42548500 19.969 -41.0876 -5.59325 -38.9298 14.2324 78.3131 -3.98703 80.6802 7.22131 TIMING: 42548500 CPU: 13869.5, 0.00835512/step Wall: 13869.5, 0.00835512/step, 17.2939 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42548500 1839.5895 10336.1090 6824.1454 85.2121 -67919.3093 -470.6673 0.0000 0.0000 21818.2056 -27486.7150 308.3241 -49304.9207 -27313.6493 309.5148 308.7464 348.9910 311414.7922 13.2035 13.8076 PRESSURE: 42549000 812.002 -328.917 78.3707 -328.917 39.7732 -295.949 78.3707 -295.949 210.983 GPRESSURE: 42549000 870.783 -188.357 49.8893 -414.074 48.1391 -298.875 172.37 -206.172 138.333 PRESSAVG: 42549000 95.2021 18.8508 61.2793 18.8508 -32.7401 86.0733 61.2793 86.0733 22.1645 GPRESSAVG: 42549000 96.1221 19.8309 62.9994 19.6971 -34.792 85.4519 60.7686 86.2668 21.3441 TIMING: 42549000 CPU: 13873.6, 0.00829691/step Wall: 13873.6, 0.00829691/step, 17.1723 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42549000 1862.5276 10380.7248 6834.6805 86.1730 -68104.2328 -460.5356 0.0000 0.0000 22063.5658 -27337.0966 311.7914 -49400.6625 -27169.5508 308.5370 354.2526 352.4183 311207.0684 28.2088 27.5581 LDB: ============= START OF LOAD BALANCING ============== 13876.7 LDB: ============== END OF LOAD BALANCING =============== 13876.7 LDB: =============== DONE WITH MIGRATION ================ 13876.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13877 LDB: Largest compute 754 load 0.042722 is 14.4% of average load 0.295989 LDB: Average compute 0.010212 is 3.5% of average load 0.295989 LDB: TIME 13877 LOAD: AVG 0.295989 MAX 0.321392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13877 LOAD: AVG 0.295989 MAX 0.321392 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13877 LOAD: AVG 0.295989 MAX 0.312042 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13877 LDB: =============== DONE WITH MIGRATION ================ 13877 Info: useSync: 1 useProxySync: 0 PRESSURE: 42549500 117.715 80.1588 150.249 80.1588 282.141 69.8787 150.249 69.8787 703.162 GPRESSURE: 42549500 -0.00644823 217.068 47.3234 214.191 418.616 120.931 -45.5937 123.785 733.275 PRESSAVG: 42549500 14.3913 78.7267 13.0913 78.7267 -16.3665 35.6871 13.0913 35.6871 -6.17687 GPRESSAVG: 42549500 13.5023 77.9065 12.5192 78.0061 -14.679 34.0715 11.9876 36.8077 -5.67434 TIMING: 42549500 CPU: 13877.8, 0.00837221/step Wall: 13877.8, 0.00837222/step, 17.327 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42549500 1852.1714 10386.7603 6873.0459 89.0830 -67755.8427 -724.6250 0.0000 0.0000 21966.9703 -27312.4366 310.4263 -49279.4069 -27138.7634 309.8899 367.6731 383.9615 310101.1902 -2.7174 -2.2837 WRITING COORDINATES TO DCD FILE AT STEP 42550000 WRITING COORDINATES TO RESTART FILE AT STEP 42550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42550000 397.188 -77.5848 258.895 -77.5848 -616.597 1.31268 258.895 1.31268 126.082 GPRESSURE: 42550000 337.208 -63.6864 91.9439 -187.568 -503.653 -217.57 15.8085 -23.3884 120.216 PRESSAVG: 42550000 41.8852 21.7131 -13.1283 21.7131 -47.0691 51.7684 -13.1283 51.7684 -6.77366 GPRESSAVG: 42550000 40.892 20.0259 -15.9679 23.6356 -46.611 52.0976 -10.5822 53.3061 -7.32471 TIMING: 42550000 CPU: 13882, 0.00838858/step Wall: 13882, 0.00838858/step, 17.3597 hours remaining, 3839.011719 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: 42550000 1844.8336 10360.8385 6846.9498 90.3815 -67856.1915 -619.3350 0.0000 0.0000 21895.6495 -27436.8737 309.4185 -49332.5232 -27265.6758 310.2288 -31.1090 -15.4096 310131.2705 -3.9859 -4.3479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42550000 PRESSURE: 42550500 54.4985 5.78167 220.344 5.78167 -710.138 36.5227 220.344 36.5227 -531.456 GPRESSURE: 42550500 22.3333 -74.8912 87.9494 214.548 -649.827 90.9323 33.9548 -45.5932 -471.105 PRESSAVG: 42550500 81.4904 38.9208 3.3991 38.9208 -100.333 23.563 3.3991 23.563 -20.8074 GPRESSAVG: 42550500 82.419 39.7223 3.16769 38.6172 -100.632 24.2542 2.81085 23.603 -20.7954 TIMING: 42550500 CPU: 13886.2, 0.00845142/step Wall: 13886.2, 0.00845142/step, 17.4886 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42550500 1883.8599 10358.2231 6875.1615 87.4618 -67874.6932 -631.0270 0.0000 0.0000 21884.4534 -27416.5605 309.2603 -49301.0139 -27241.7202 309.6603 -395.6984 -366.1996 310870.7588 -13.2167 -13.0029 LDB: ============= START OF LOAD BALANCING ============== 13890.2 LDB: ============== END OF LOAD BALANCING =============== 13890.2 LDB: =============== DONE WITH MIGRATION ================ 13890.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13890.5 LDB: Largest compute 754 load 0.040671 is 13.8% of average load 0.295761 LDB: Average compute 0.010201 is 3.4% of average load 0.295761 LDB: TIME 13890.5 LOAD: AVG 0.295761 MAX 0.322112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13890.5 LOAD: AVG 0.295761 MAX 0.322112 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13890.5 LOAD: AVG 0.295761 MAX 0.311949 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13890.5 LDB: =============== DONE WITH MIGRATION ================ 13890.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42551000 425.111 463.05 -170.335 463.05 -339.648 -136.729 -170.335 -136.729 -321.053 GPRESSURE: 42551000 312.014 400.041 -57.3875 413.565 -355.067 -5.14639 -80.498 -26.3384 -175.025 PRESSAVG: 42551000 101.535 1.79667 73.8503 1.79667 -81.8182 11.5701 73.8503 11.5701 -12.6381 GPRESSAVG: 42551000 100.66 -1.18779 70.0121 3.18857 -82.656 11.2998 74.691 12.4976 -14.0946 TIMING: 42551000 CPU: 13890.4, 0.00840103/step Wall: 13890.4, 0.00840103/step, 17.3831 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42551000 1847.7952 10366.0840 6905.9936 85.0630 -67993.3143 -525.4459 0.0000 0.0000 21840.1912 -27473.6333 308.6348 -49313.8244 -27302.4090 308.0937 -78.5303 -72.6928 311866.3162 2.3595 1.3030 PRESSURE: 42551500 607.835 28.3729 162.092 28.3729 -548.468 -3.29575 162.092 -3.29575 284 GPRESSURE: 42551500 422.779 -8.13281 162 2.828 -352.912 -4.86517 165.039 -14.5606 361.156 PRESSAVG: 42551500 38.6073 32.4234 -27.0326 32.4234 -58.7536 7.23935 -27.0326 7.23935 -23.0145 GPRESSAVG: 42551500 37.2673 34.6558 -25.3914 33.726 -57.9148 6.445 -25.9 6.03299 -22.5319 TIMING: 42551500 CPU: 13894.6, 0.00837787/step Wall: 13894.6, 0.00837787/step, 17.334 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42551500 1872.5995 10443.7949 6829.8802 75.1396 -67659.1023 -589.7790 0.0000 0.0000 22008.5528 -27018.9144 311.0140 -49027.4671 -26841.5406 309.3270 114.4557 143.6747 312470.7749 -14.3869 -14.3931 PRESSURE: 42552000 -232.97 94.2586 -43.7839 94.2586 92.796 266.19 -43.7839 266.19 -237.616 GPRESSURE: 42552000 -138.119 254.226 -61.0853 89.9291 161.757 472.718 -78.1657 330.461 -280.907 PRESSAVG: 42552000 43.6028 -51.5143 -15.6969 -51.5143 11.2299 -0.245275 -15.6969 -0.245275 13.1888 GPRESSAVG: 42552000 45.5322 -51.3618 -15.4503 -51.1855 9.44718 0.424417 -14.2633 -1.12718 12.8656 TIMING: 42552000 CPU: 13898.8, 0.00842278/step Wall: 13898.8, 0.00842278/step, 17.4258 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42552000 1895.3283 10454.5310 6843.1704 69.7666 -67842.6487 -614.6948 0.0000 0.0000 22059.3603 -27135.1868 311.7320 -49194.5471 -26958.7743 311.0515 -125.9301 -85.7563 311069.8234 22.6738 22.6150 LDB: ============= START OF LOAD BALANCING ============== 13903.6 LDB: ============== END OF LOAD BALANCING =============== 13903.6 LDB: =============== DONE WITH MIGRATION ================ 13903.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13903.9 LDB: Largest compute 754 load 0.042124 is 14.3% of average load 0.295470 LDB: Average compute 0.010200 is 3.5% of average load 0.295470 LDB: TIME 13903.9 LOAD: AVG 0.29547 MAX 0.32407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13903.9 LOAD: AVG 0.29547 MAX 0.32407 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13903.9 LOAD: AVG 0.29547 MAX 0.311532 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13903.9 LDB: =============== DONE WITH MIGRATION ================ 13903.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42552500 474.61 -54.0259 -212.233 -54.0259 286.427 54.7405 -212.233 54.7405 -200.419 GPRESSURE: 42552500 510.109 36.8689 -199.426 -73.2769 112.389 18.1789 -221.843 -70.0949 9.01299 PRESSAVG: 42552500 18.9603 19.4857 -11.8762 19.4857 39.4017 83.6217 -11.8762 83.6217 -21.0697 GPRESSAVG: 42552500 18.5164 18.3974 -12.154 20.3982 39.8929 82.6367 -11.3875 86.1746 -20.7637 TIMING: 42552500 CPU: 13903, 0.00837109/step Wall: 13903, 0.00837109/step, 17.3177 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42552500 1876.3483 10317.6892 6872.2266 71.9439 -67874.0622 -489.2723 0.0000 0.0000 21886.5960 -27338.5305 309.2905 -49225.1266 -27167.9396 310.7216 186.8727 210.5039 310894.3634 12.4307 12.5485 PRESSURE: 42553000 -293.963 -18.4649 288.323 -18.4649 -150.871 -9.57863 288.323 -9.57863 -54.0861 GPRESSURE: 42553000 -197.487 62.2385 191.54 -134.551 -124.754 -17.5036 231.594 129.68 -213.173 PRESSAVG: 42553000 46.0798 36.1317 32.0613 36.1317 -24.4047 22.5955 32.0613 22.5955 25.7884 GPRESSAVG: 42553000 47.5639 36.7521 31.5942 35.1411 -26.064 22.5229 29.9943 22.7288 24.1491 TIMING: 42553000 CPU: 13907.2, 0.00836225/step Wall: 13907.2, 0.00836225/step, 17.2983 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42553000 1889.1059 10412.9875 6846.1854 84.3780 -67661.2877 -874.4023 0.0000 0.0000 21685.8007 -27617.2325 306.4530 -49303.0332 -27445.4923 309.1975 -166.3068 -178.4712 309984.6829 15.8212 15.2163 PRESSURE: 42553500 -562.538 67.1734 -320.284 67.1734 -33.8897 -333.554 -320.284 -333.554 -71.9614 GPRESSURE: 42553500 -437.685 0.195417 -450.951 89.1642 -132.469 -261.441 -314.147 -302.232 -31.2011 PRESSAVG: 42553500 19.0815 -30.759 -9.06712 -30.759 7.76165 44.5869 -9.06712 44.5869 46.8938 GPRESSAVG: 42553500 17.8345 -31.4371 -9.59833 -32.0776 8.48479 44.9635 -9.31022 43.0076 47.5227 TIMING: 42553500 CPU: 13911.4, 0.00838089/step Wall: 13911.4, 0.00838089/step, 17.3356 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42553500 1897.0610 10380.6115 6811.7984 83.4903 -67654.7874 -747.9684 0.0000 0.0000 21653.4218 -27576.3729 305.9954 -49229.7947 -27409.7751 308.4727 -222.7964 -200.4516 310268.5716 24.5790 24.6140 LDB: ============= START OF LOAD BALANCING ============== 13917 LDB: ============== END OF LOAD BALANCING =============== 13917 LDB: =============== DONE WITH MIGRATION ================ 13917 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13917.3 LDB: Largest compute 754 load 0.041508 is 14.0% of average load 0.296372 LDB: Average compute 0.010234 is 3.5% of average load 0.296372 LDB: TIME 13917.3 LOAD: AVG 0.296372 MAX 0.315572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13917.3 LOAD: AVG 0.296372 MAX 0.315572 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13917.3 LOAD: AVG 0.296372 MAX 0.312517 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13917.3 LDB: =============== DONE WITH MIGRATION ================ 13917.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42554000 -59.16 6.0384 -270.336 6.0384 -126.551 94.3612 -270.336 94.3612 -935.249 GPRESSURE: 42554000 72.8979 4.36621 -338.711 72.4481 -261.764 -199.941 -111.866 238.573 -873.012 PRESSAVG: 42554000 8.21697 7.52229 -29.9183 7.52229 -56.9759 25.4396 -29.9183 25.4396 8.268 GPRESSAVG: 42554000 9.20886 9.66327 -28.5632 10.265 -58.1399 24.2114 -28.786 23.4929 8.91831 TIMING: 42554000 CPU: 13915.6, 0.00837215/step Wall: 13915.6, 0.00837215/step, 17.3164 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42554000 1911.5115 10202.1932 6874.3679 88.3367 -67514.2595 -672.1291 0.0000 0.0000 21985.3043 -27124.6750 310.6854 -49109.9793 -26950.4576 309.7710 -373.6535 -353.9593 311340.8857 -13.4970 -13.3376 PRESSURE: 42554500 -184.984 12.3433 -99.1963 12.3433 332.318 85.0416 -99.1963 85.0416 172.09 GPRESSURE: 42554500 -99.8832 62.3875 75.3712 224.747 238.019 97.3874 9.96572 280.525 117.697 PRESSAVG: 42554500 39.0557 58.1874 -22.4901 58.1874 -39.2807 3.18442 -22.4901 3.18442 1.23538 GPRESSAVG: 42554500 41.746 57.4654 -24.0746 57.4948 -39.6147 2.27296 -21.0422 3.78106 0.689888 TIMING: 42554500 CPU: 13919.8, 0.00834098/step Wall: 13919.8, 0.00834098/step, 17.2508 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42554500 1886.3995 10490.6586 6827.0278 93.0710 -67618.4830 -761.5115 0.0000 0.0000 21944.3445 -27138.4930 310.1066 -49082.8375 -26969.2795 311.0231 106.4745 85.2778 311173.8715 0.3368 0.9404 WRITING COORDINATES TO DCD FILE AT STEP 42555000 WRITING COORDINATES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42555000 -147.131 -15.4563 -176.605 -15.4563 53.1235 -110.358 -176.605 -110.358 177.225 GPRESSURE: 42555000 19.6815 -55.6578 -175.675 -165.278 -31.5704 59.2095 -319.986 -41.0929 215.767 PRESSAVG: 42555000 -51.1048 -23.3928 -68.3235 -23.3928 6.05676 -31.2178 -68.3235 -31.2178 -33.9708 GPRESSAVG: 42555000 -53.0348 -22.839 -69.5735 -24.6979 8.2399 -31.0423 -68.6016 -29.7835 -33.693 TIMING: 42555000 CPU: 13923.9, 0.00835987/step Wall: 13923.9, 0.00835987/step, 17.2887 hours remaining, 3839.011719 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: 42555000 1869.1877 10448.0369 6846.9448 91.1302 -67695.5499 -742.0753 0.0000 0.0000 21991.2254 -27191.1002 310.7691 -49182.3255 -27022.2171 309.6942 27.7390 67.9593 310480.9813 -26.3396 -26.1626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42555000 PRESSURE: 42555500 -426.035 44.4166 302.616 44.4166 -335.852 -257.28 302.616 -257.28 -399.96 GPRESSURE: 42555500 -369.52 50.5161 182.528 -18.0256 -304.324 -111.755 230.02 -194.523 -447.95 PRESSAVG: 42555500 -17.9453 37.9411 16.4333 37.9411 -46.9785 64.8442 16.4333 64.8442 -16.1754 GPRESSAVG: 42555500 -15.5187 36.614 15.6116 38.3024 -46.8112 65.3379 19.1923 61.7445 -16.7709 TIMING: 42555500 CPU: 13928.1, 0.008399/step Wall: 13928.1, 0.008399/step, 17.3684 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42555500 1847.8950 10332.6003 6944.1397 84.0287 -67600.7567 -796.4414 0.0000 0.0000 21859.4718 -27329.0626 308.9072 -49188.5344 -27153.3875 310.2085 -387.2823 -373.9313 310897.8240 -27.0331 -26.3669 LDB: ============= START OF LOAD BALANCING ============== 13930.4 LDB: ============== END OF LOAD BALANCING =============== 13930.4 LDB: =============== DONE WITH MIGRATION ================ 13930.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13930.7 LDB: Largest compute 754 load 0.040836 is 13.8% of average load 0.296020 LDB: Average compute 0.010234 is 3.5% of average load 0.296020 LDB: TIME 13930.7 LOAD: AVG 0.29602 MAX 0.322228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13930.7 LOAD: AVG 0.29602 MAX 0.322228 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13930.7 LOAD: AVG 0.29602 MAX 0.312217 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13930.7 LDB: =============== DONE WITH MIGRATION ================ 13930.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42556000 13.2234 -338.099 -162.822 -338.099 -206.535 -110.997 -162.822 -110.997 39.7399 GPRESSURE: 42556000 101.127 -302.482 -252.126 -358.299 -261.918 -220.461 -110.026 -176.299 81.7486 PRESSAVG: 42556000 36.3834 5.05633 -2.86972 5.05633 10.5263 -1.20474 -2.86972 -1.20474 -15.2549 GPRESSAVG: 42556000 38.1114 6.98271 -1.52724 4.71263 10.6716 0.726914 -3.33984 -0.871415 -16.0813 TIMING: 42556000 CPU: 13932.3, 0.00841474/step Wall: 13932.3, 0.00841474/step, 17.3998 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42556000 1898.7982 10359.4992 6838.9958 91.7223 -67629.7734 -766.4276 0.0000 0.0000 21857.2171 -27349.9684 308.8754 -49207.1855 -27172.9384 309.6913 -51.1905 -26.3474 310126.7554 10.5516 10.9006 PRESSURE: 42556500 247.253 26.1482 54.319 26.1482 -135.81 -105.867 54.319 -105.867 219.182 GPRESSURE: 42556500 187.06 -41.6638 197.343 35.6739 -68.701 -68.296 -68.051 87.8363 252.158 PRESSAVG: 42556500 57.3716 -29.0783 -63.7569 -29.0783 -27.6881 -40.9139 -63.7569 -40.9139 27.8818 GPRESSAVG: 42556500 57.6556 -30.2104 -64.0732 -29.9485 -30.2938 -41.6644 -63.9156 -40.8008 28.6643 TIMING: 42556500 CPU: 13936.6, 0.00847909/step Wall: 13936.6, 0.00847909/step, 17.5317 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42556500 1838.7493 10502.9173 6911.5452 78.9821 -67690.2711 -641.7220 0.0000 0.0000 21902.0469 -27097.7523 309.5089 -48999.7992 -26931.7190 310.0850 110.2081 123.5056 310346.3747 19.1884 18.6753 PRESSURE: 42557000 539.721 -418.096 -118.138 -418.096 48.101 -83.8352 -118.138 -83.8352 -46.8577 GPRESSURE: 42557000 465.964 -442.192 22.1063 -358.024 -1.86219 40.2206 181.141 -38.0227 127.34 PRESSAVG: 42557000 -13.8009 -6.55272 -36.1311 -6.55272 -7.47742 -2.41856 -36.1311 -2.41856 -39.7116 GPRESSAVG: 42557000 -15.3587 -1.87253 -37.6189 -6.01539 -8.26823 -4.18522 -34.232 -3.61365 -39.5378 TIMING: 42557000 CPU: 13940.8, 0.00847916/step Wall: 13940.8, 0.00847916/step, 17.5307 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42557000 1849.0257 10442.4601 6847.5332 73.6269 -67689.5646 -567.0445 0.0000 0.0000 22071.7870 -26972.1763 311.9076 -49043.9633 -26795.3949 311.9593 180.3214 197.1473 311859.8623 -20.3300 -21.0549 LDB: ============= START OF LOAD BALANCING ============== 13943.9 LDB: ============== END OF LOAD BALANCING =============== 13943.9 LDB: =============== DONE WITH MIGRATION ================ 13943.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13944.2 LDB: Largest compute 140 load 0.040152 is 13.6% of average load 0.295777 LDB: Average compute 0.010228 is 3.5% of average load 0.295777 LDB: TIME 13944.2 LOAD: AVG 0.295777 MAX 0.328456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13944.2 LOAD: AVG 0.295777 MAX 0.328456 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13944.2 LOAD: AVG 0.295777 MAX 0.311945 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13944.2 LDB: =============== DONE WITH MIGRATION ================ 13944.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42557500 74.9137 18.8481 10.855 18.8481 -201.099 56.3636 10.855 56.3636 -132.009 GPRESSURE: 42557500 42.3902 -18.8982 98.189 200.886 -73.1147 191.916 53.5147 -79.7437 -171.997 PRESSAVG: 42557500 -16.1333 20.9358 -44.2655 20.9358 91.6155 -48.3644 -44.2655 -48.3644 41.3051 GPRESSAVG: 42557500 -16.1361 21.0803 -43.8103 21.9531 93.2875 -48.3732 -43.0306 -50.4991 40.7811 TIMING: 42557500 CPU: 13945, 0.00843101/step Wall: 13945, 0.00843101/step, 17.4299 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42557500 1928.8410 10478.2156 6940.8973 78.6081 -67766.8756 -633.3753 0.0000 0.0000 22031.2934 -26942.3953 311.3353 -48973.6887 -26774.2203 311.5273 -86.0646 -67.5737 310420.4556 38.9291 39.3108 PRESSURE: 42558000 -38.0641 121.536 -112.743 121.536 -357.361 -346.437 -112.743 -346.437 -735.866 GPRESSURE: 42558000 -28.3957 40.1288 -30.5621 23.2889 -354.734 -385.411 -138.84 -150.334 -672.939 PRESSAVG: 42558000 0.613191 -9.36749 -44.1483 -9.36749 30.6299 11.2679 -44.1483 11.2679 -4.30276 GPRESSAVG: 42558000 1.84532 -9.8794 -45.4664 -9.99262 29.4296 10.0623 -43.8961 10.7039 -5.25055 TIMING: 42558000 CPU: 13949.2, 0.00834273/step Wall: 13949.2, 0.00834273/step, 17.2463 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42558000 1864.0239 10382.8206 6860.6236 78.2214 -67647.6544 -752.1351 0.0000 0.0000 21895.2387 -27318.8614 309.4127 -49214.1001 -27152.1322 310.7547 -377.0971 -352.0230 310730.8857 8.9801 8.6748 PRESSURE: 42558500 97.1104 -15.638 189.294 -15.638 -410.525 57.3538 189.294 57.3538 -763.307 GPRESSURE: 42558500 242.747 -15.8642 235.019 -164.149 -554.614 115.254 180.66 300.885 -723.489 PRESSAVG: 42558500 6.20806 -28.7296 -60.3938 -28.7296 9.50645 23.4393 -60.3938 23.4393 -36.8805 GPRESSAVG: 42558500 7.01957 -29.1316 -59.8272 -30.485 9.78539 24.1952 -61.8731 22.4415 -34.7423 TIMING: 42558500 CPU: 13953.4, 0.00839528/step Wall: 13953.4, 0.00839528/step, 17.3537 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42558500 1949.2518 10393.5395 6855.2344 78.5082 -67714.4207 -616.4422 0.0000 0.0000 21832.4617 -27221.8674 308.5255 -49054.3290 -27048.8297 309.8636 -358.9071 -345.1187 311665.2761 -7.0553 -5.9791 LDB: ============= START OF LOAD BALANCING ============== 13957.3 LDB: ============== END OF LOAD BALANCING =============== 13957.3 LDB: =============== DONE WITH MIGRATION ================ 13957.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13957.7 LDB: Largest compute 754 load 0.037934 is 12.8% of average load 0.295937 LDB: Average compute 0.010203 is 3.4% of average load 0.295937 LDB: TIME 13957.7 LOAD: AVG 0.295937 MAX 0.317035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13957.7 LOAD: AVG 0.295937 MAX 0.317035 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13957.7 LOAD: AVG 0.295937 MAX 0.312 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13957.7 LDB: =============== DONE WITH MIGRATION ================ 13957.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42559000 -195.909 -209.893 -158.253 -209.893 443.883 -157.905 -158.253 -157.905 231.858 GPRESSURE: 42559000 -71.6196 -7.85024 -149.134 -252.731 351.237 -274.602 -226.45 -91.5589 268.939 PRESSAVG: 42559000 -50.8033 -68.7642 6.14671 -68.7642 -8.00528 35.2271 6.14671 35.2271 -5.28945 GPRESSAVG: 42559000 -50.1919 -68.3276 6.087 -69.8579 -7.39414 34.9435 6.70306 32.3531 -5.90299 TIMING: 42559000 CPU: 13957.6, 0.00837888/step Wall: 13957.6, 0.00837888/step, 17.3187 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42559000 1855.2171 10394.0157 6930.1684 90.4641 -67838.8802 -513.3709 0.0000 0.0000 22039.6395 -27042.7463 311.4533 -49082.3857 -26860.7202 310.6004 159.9441 182.8521 311771.1940 -21.3660 -21.1630 PRESSURE: 42559500 -239.637 -99.4311 -28.9373 -99.4311 -125.742 30.4935 -28.9373 30.4935 -110.965 GPRESSURE: 42559500 -188.652 -63.1899 -72.0839 28.1327 -130.548 -25.8649 -0.547156 168.44 -81.7864 PRESSAVG: 42559500 76.5436 8.91284 16.8777 8.91284 -48.3916 23.3557 16.8777 23.3557 33.9459 GPRESSAVG: 42559500 78.6215 9.54114 15.9266 10.9158 -47.8111 22.1139 18.1915 24.9433 34.8504 TIMING: 42559500 CPU: 13961.8, 0.00839402/step Wall: 13961.8, 0.00839402/step, 17.3488 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42559500 1900.2506 10315.4000 6900.8940 90.3217 -67942.2584 -566.3172 0.0000 0.0000 21981.5522 -27320.1571 310.6324 -49301.7093 -27156.2464 310.7641 -158.7812 -133.6622 311399.6253 20.6993 21.8869 WRITING COORDINATES TO DCD FILE AT STEP 42560000 WRITING COORDINATES TO RESTART FILE AT STEP 42560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42560000 375.253 205.156 -75.5279 205.156 415.237 17.7909 -75.5279 17.7909 78.639 GPRESSURE: 42560000 377.086 208.391 -135.556 96.9452 414.607 350.192 -94.9877 -137.833 96.0575 PRESSAVG: 42560000 -13.2173 -9.65573 -27.3729 -9.65573 37.451 -10.7628 -27.3729 -10.7628 2.39943 GPRESSAVG: 42560000 -12.1437 -7.62466 -28.8543 -12.4484 37.3295 -7.99748 -26.4418 -12.369 3.68399 TIMING: 42560000 CPU: 13966, 0.00851742/step Wall: 13966, 0.00851742/step, 17.6027 hours remaining, 3839.011719 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: 42560000 1819.4220 10391.4280 6874.7691 77.3684 -68151.9486 -283.9192 0.0000 0.0000 21847.8587 -27425.0217 308.7431 -49272.8804 -27253.7885 309.3750 289.7099 295.9167 311280.7809 8.8777 9.6233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42560000 LDB: ============= START OF LOAD BALANCING ============== 13970.8 LDB: ============== END OF LOAD BALANCING =============== 13970.8 LDB: =============== DONE WITH MIGRATION ================ 13970.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13971.1 LDB: Largest compute 754 load 0.042343 is 14.3% of average load 0.295877 LDB: Average compute 0.010200 is 3.4% of average load 0.295877 LDB: TIME 13971.1 LOAD: AVG 0.295877 MAX 0.317595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13971.1 LOAD: AVG 0.295877 MAX 0.317595 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13971.1 LOAD: AVG 0.295877 MAX 0.311966 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13971.1 LDB: =============== DONE WITH MIGRATION ================ 13971.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42560500 -131.402 -319.964 17.7318 -319.964 -145.501 209.276 17.7318 209.276 -64.7148 GPRESSURE: 42560500 -129.188 -373.457 51.8648 -355.009 -177.009 116.408 22.6997 234.657 51.2973 PRESSAVG: 42560500 16.3781 -23.2635 0.633913 -23.2635 -8.18836 -30.3731 0.633913 -30.3731 -7.00634 GPRESSAVG: 42560500 15.6525 -24.7629 0.661926 -21.3725 -8.0507 -33.097 -0.488837 -28.4276 -7.8201 TIMING: 42560500 CPU: 13970.3, 0.00841126/step Wall: 13970.3, 0.00841126/step, 17.3821 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42560500 1894.1215 10403.3059 6901.5414 81.9339 -67976.1903 -521.8439 0.0000 0.0000 22081.7859 -27135.3457 312.0489 -49217.1316 -26956.4970 310.4709 -113.8727 -84.9665 310627.6501 0.3945 -0.0728 PRESSURE: 42561000 -684.981 436.756 207.68 436.756 368.443 -155.688 207.68 -155.688 579.48 GPRESSURE: 42561000 -621.843 358.186 190.998 381.207 471.665 -149.732 118.804 -98.4031 488.218 PRESSAVG: 42561000 -29.1767 -64.4956 -4.00729 -64.4956 36.397 -29.4132 -4.00729 -29.4132 -13.0601 GPRESSAVG: 42561000 -29.6387 -63.3545 -2.2661 -63.2319 35.1555 -27.2214 -5.65066 -31.7957 -13.7589 TIMING: 42561000 CPU: 13974.5, 0.00839883/step Wall: 13974.5, 0.00839883/step, 17.3553 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42561000 1853.5782 10300.7118 6865.3599 72.2132 -67836.3137 -613.5788 0.0000 0.0000 22065.7109 -27292.3184 311.8217 -49358.0293 -27118.9583 310.1669 87.6472 112.6803 311624.5822 -1.9466 -2.7474 PRESSURE: 42561500 352.21 231.83 122.73 231.83 51.4647 97.4834 122.73 97.4834 163.149 GPRESSURE: 42561500 196.359 177.27 23.202 297.748 217.384 5.4245 184.895 -175.133 137.128 PRESSAVG: 42561500 -0.95497 37.8598 74.3498 37.8598 10.7364 -0.0592517 74.3498 -0.0592517 -1.45672 GPRESSAVG: 42561500 -2.73883 40.0238 75.5054 36.7938 10.8387 0.0102702 71.9574 2.48563 -1.24156 TIMING: 42561500 CPU: 13978.6, 0.00836984/step Wall: 13978.6, 0.00836984/step, 17.2942 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42561500 1890.6080 10524.8333 6862.8877 80.8485 -67611.7536 -652.8995 0.0000 0.0000 21882.0014 -27023.4742 309.2256 -48905.4757 -26848.3630 310.7754 188.9415 183.6238 311276.8522 2.7749 2.2861 LDB: ============= START OF LOAD BALANCING ============== 13984.2 LDB: ============== END OF LOAD BALANCING =============== 13984.2 LDB: =============== DONE WITH MIGRATION ================ 13984.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13984.5 LDB: Largest compute 754 load 0.041146 is 13.9% of average load 0.295544 LDB: Average compute 0.010181 is 3.4% of average load 0.295544 LDB: TIME 13984.6 LOAD: AVG 0.295544 MAX 0.325381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13984.6 LOAD: AVG 0.295544 MAX 0.325381 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13984.6 LOAD: AVG 0.295544 MAX 0.311572 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13984.6 LDB: =============== DONE WITH MIGRATION ================ 13984.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42562000 71.4271 -115.37 87.1388 -115.37 10.7201 68.9503 87.1388 68.9503 -200.144 GPRESSURE: 42562000 212.787 -185.986 -89.6028 -74.4546 -144.249 45.991 91.0417 11.9269 -147.36 PRESSAVG: 42562000 -70.7618 -10.2313 60.4173 -10.2313 4.61167 26.4961 60.4173 26.4961 -32.7649 GPRESSAVG: 42562000 -70.0366 -11.4881 61.3816 -7.34255 2.44067 28.1992 60.3724 25.6119 -34.2162 TIMING: 42562000 CPU: 13982.8, 0.00838105/step Wall: 13982.8, 0.00838105/step, 17.3162 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42562000 1852.1582 10263.8449 6876.9116 89.5799 -67503.5242 -707.2488 0.0000 0.0000 21921.6619 -27206.6164 309.7861 -49128.2783 -27023.2682 310.8387 -39.3321 -26.2741 312327.7590 -32.9717 -33.9374 PRESSURE: 42562500 -283.172 16.0198 -136.348 16.0198 -26.7956 -339.382 -136.348 -339.382 735.726 GPRESSURE: 42562500 -170.292 -100.178 -202.985 -158.941 -50.1722 -356.063 -191.68 -279.432 750.137 PRESSAVG: 42562500 39.7629 -1.83364 24.7843 -1.83364 3.66224 -28.1906 24.7843 -28.1906 22.9362 GPRESSAVG: 42562500 39.3741 -4.94527 25.1288 -1.7997 3.10075 -28.9218 26.0349 -27.1241 21.761 TIMING: 42562500 CPU: 13987, 0.00835486/step Wall: 13987, 0.00835486/step, 17.2609 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42562500 1828.3399 10260.7258 6891.0929 92.5480 -67568.8678 -803.0333 0.0000 0.0000 21874.7248 -27424.4698 309.1228 -49299.1946 -27257.9520 310.3551 141.9193 176.5575 311475.7273 22.1205 21.4120 PRESSURE: 42563000 -7.15982 -13.3542 269.751 -13.3542 476.955 -50.0874 269.751 -50.0874 164.853 GPRESSURE: 42563000 46.765 187.705 288.429 -105.871 426.019 84.7727 91.4846 33.6026 238.623 PRESSAVG: 42563000 -18.4828 21.7433 -13.957 21.7433 47.0123 42.837 -13.957 42.837 27.5895 GPRESSAVG: 42563000 -18.4917 23.5885 -14.3867 20.51 50.2721 44.3025 -14.8153 42.0761 28.3213 TIMING: 42563000 CPU: 13991.2, 0.00831629/step Wall: 13991.2, 0.00831629/step, 17.1801 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42563000 1858.1982 10244.8696 6892.5304 79.7431 -67858.2091 -629.9802 0.0000 0.0000 21896.8828 -27515.9651 309.4359 -49412.8479 -27347.8565 308.2260 211.5492 237.1358 310978.3074 18.7063 20.0339 PRESSURE: 42563500 -652.178 287.061 381.258 287.061 518.796 -418.901 381.258 -418.901 229.558 GPRESSURE: 42563500 -527.707 217.991 309.862 366.293 287.302 -448.039 507.925 -262.23 354.021 PRESSAVG: 42563500 -36.8004 71.4204 -27.0928 71.4204 41.7548 -4.52324 -27.0928 -4.52324 -12.3456 GPRESSAVG: 42563500 -37.0412 69.6835 -25.3006 70.6789 41.3874 -5.71002 -29.7883 -3.92243 -11.9095 TIMING: 42563500 CPU: 13995.3, 0.00833626/step Wall: 13995.3, 0.00833626/step, 17.2202 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42563500 1869.6372 10353.2056 6866.6503 79.7862 -67794.1811 -678.2062 0.0000 0.0000 22047.8775 -27255.2307 311.5697 -49303.1081 -27085.6883 309.0096 32.0588 37.8720 312276.2684 -2.4637 -2.5211 LDB: ============= START OF LOAD BALANCING ============== 13997.6 LDB: ============== END OF LOAD BALANCING =============== 13997.6 LDB: =============== DONE WITH MIGRATION ================ 13997.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13997.9 LDB: Largest compute 754 load 0.040697 is 13.8% of average load 0.295247 LDB: Average compute 0.010188 is 3.5% of average load 0.295247 LDB: TIME 13997.9 LOAD: AVG 0.295247 MAX 0.319132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 13997.9 LOAD: AVG 0.295247 MAX 0.319132 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 13997.9 LOAD: AVG 0.295247 MAX 0.310979 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 13997.9 LDB: =============== DONE WITH MIGRATION ================ 13997.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42564000 -334.508 -358.947 -1.8512 -358.947 136.328 -178.391 -1.8512 -178.391 -0.350824 GPRESSURE: 42564000 -187.572 -366.779 16.0338 -173.689 96.8992 -157.668 -97.7472 -174.619 5.96907 PRESSAVG: 42564000 30.2794 58.8294 8.74748 58.8294 -22.4047 14.7504 8.74748 14.7504 -9.0924 GPRESSAVG: 42564000 29.245 59.8558 6.40886 55.936 -21.424 15.5239 10.2477 13.7902 -10.1383 TIMING: 42564000 CPU: 13999.5, 0.00835404/step Wall: 13999.5, 0.00835405/step, 17.2557 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42564000 1852.4387 10345.0184 6880.9640 90.9171 -67895.9197 -510.1339 0.0000 0.0000 22014.9363 -27221.7792 311.1042 -49236.7155 -27046.4888 310.1953 -66.1769 -28.2344 310384.4785 -0.4059 -0.7724 PRESSURE: 42564500 -227.14 -133.856 22.2845 -133.856 -465.602 284.738 22.2845 284.738 -163.856 GPRESSURE: 42564500 -268.416 -144.475 -93.2612 98.3266 -408.618 153.766 -104.413 372.339 -93.2155 PRESSAVG: 42564500 35.6341 -17.3438 -73.8643 -17.3438 -63.0732 -25.083 -73.8643 -25.083 3.34062 GPRESSAVG: 42564500 37.4463 -18.5023 -73.1232 -14.5145 -64.1605 -23.9517 -75.7901 -24.8494 5.22493 TIMING: 42564500 CPU: 14003.7, 0.00836409/step Wall: 14003.7, 0.00836409/step, 17.2753 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42564500 1861.7855 10360.2845 6896.8473 77.9111 -67925.2836 -580.7936 0.0000 0.0000 21984.5474 -27324.7014 310.6747 -49309.2488 -27165.4395 309.6701 -285.5325 -256.7496 312589.7427 -8.0328 -7.1631 PRESSURE: 42565000 -548.998 329.298 75.8585 329.298 -74.3473 -220.583 75.8585 -220.583 -665.875 GPRESSURE: 42565000 -672.195 392.833 123.175 396.974 84.2987 -195.582 207.83 -38.2015 -611.698 PRESSAVG: 42565000 29.7969 65.0358 52.7848 65.0358 -5.83306 -19.0297 52.7848 -19.0297 -12.3975 GPRESSAVG: 42565000 28.9132 67.8637 52.8729 62.7142 -4.38201 -18.9801 54.2742 -20.5218 -11.7181 TIMING: 42565000 CPU: 14007.9, 0.0083644/step Wall: 14007.9, 0.0083644/step, 17.2748 hours remaining, 3839.011719 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: 42565000 1867.5965 10212.1855 6821.5602 74.3079 -67900.5937 -513.6954 0.0000 0.0000 22016.3004 -27422.3388 311.1235 -49438.6391 -27247.0135 309.3927 -429.7401 -399.8646 311209.9947 3.8555 4.2710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42565000 WRITING COORDINATES TO DCD FILE AT STEP 42565000 WRITING COORDINATES TO RESTART FILE AT STEP 42565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42565000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14011 LDB: ============== END OF LOAD BALANCING =============== 14011 LDB: =============== DONE WITH MIGRATION ================ 14011 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14011.3 LDB: Largest compute 131 load 0.039370 is 13.3% of average load 0.295527 LDB: Average compute 0.010218 is 3.5% of average load 0.295527 LDB: TIME 14011.3 LOAD: AVG 0.295527 MAX 0.324335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14011.3 LOAD: AVG 0.295527 MAX 0.324335 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14011.3 LOAD: AVG 0.295527 MAX 0.311716 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14011.3 LDB: =============== DONE WITH MIGRATION ================ 14011.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42565500 -526.986 -84.5398 -54.4031 -84.5398 -797.21 216.517 -54.4031 216.517 -449.064 GPRESSURE: 42565500 -516.371 48.4604 -28.2346 -131.83 -609.87 223.814 -68.7277 20.6116 -564.443 PRESSAVG: 42565500 -11.8072 24.5004 3.51303 24.5004 -8.25534 -23.3626 3.51303 -23.3626 8.27477 GPRESSAVG: 42565500 -12.4817 21.3431 4.10868 24.1623 -7.65484 -23.2256 4.75354 -24.0476 8.42494 TIMING: 42565500 CPU: 14012.1, 0.00840082/step Wall: 14012.1, 0.00840082/step, 17.3489 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42565500 1877.7786 10415.7560 6907.1971 82.9805 -67451.2718 -838.1131 0.0000 0.0000 21892.0421 -27113.6305 309.3675 -49005.6726 -26939.9799 310.0978 -591.0865 -563.5613 310879.4466 -3.9292 -3.9039 PRESSURE: 42566000 -452.13 95.3262 -368.081 95.3262 171.894 222.984 -368.081 222.984 -131.28 GPRESSURE: 42566000 -418.194 -38.9463 -326.134 264.931 167.507 288.284 -270.078 369.172 -135.93 PRESSAVG: 42566000 29.4418 -8.90827 68.8657 -8.90827 -14.8668 42.6406 68.8657 42.6406 -6.59874 GPRESSAVG: 42566000 29.7484 -6.26277 69.3381 -9.7185 -16.2982 43.4541 67.0927 42.9346 -4.68913 TIMING: 42566000 CPU: 14016.2, 0.00830579/step Wall: 14016.2, 0.00830579/step, 17.1515 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42566000 1917.7980 10329.7444 6845.3545 88.2956 -67779.2893 -607.0115 0.0000 0.0000 22054.1876 -27150.9207 311.6589 -49205.1082 -26970.4062 310.5213 -137.1719 -128.8720 312538.7306 2.6588 2.9203 PRESSURE: 42566500 504.029 -226.661 -225.468 -226.661 607.022 -50.6449 -225.468 -50.6449 -440.684 GPRESSURE: 42566500 381.694 -150.444 -146.814 -67.1426 573.246 -127.337 -187.472 -59.4968 -145.076 PRESSAVG: 42566500 22.3523 -33.1465 31.146 -33.1465 5.17498 21.0026 31.146 21.0026 7.56105 GPRESSAVG: 42566500 21.1633 -31.6795 32.9134 -32.9841 5.04659 20.1197 32.0694 20.5254 7.74816 TIMING: 42566500 CPU: 14020.4, 0.0083141/step Wall: 14020.4, 0.0083141/step, 17.1675 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42566500 1856.4574 10299.6643 6860.5037 81.8664 -67947.5515 -433.8357 0.0000 0.0000 22099.0154 -27183.8801 312.2923 -49282.8955 -27006.2587 310.3454 223.4555 269.9545 310418.5817 11.6961 11.3194 LDB: ============= START OF LOAD BALANCING ============== 14024.3 LDB: ============== END OF LOAD BALANCING =============== 14024.3 LDB: =============== DONE WITH MIGRATION ================ 14024.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14024.6 LDB: Largest compute 952 load 0.038847 is 13.1% of average load 0.295667 LDB: Average compute 0.010179 is 3.4% of average load 0.295667 LDB: TIME 14024.6 LOAD: AVG 0.295667 MAX 0.315017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14024.6 LOAD: AVG 0.295667 MAX 0.315017 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14024.6 LOAD: AVG 0.295667 MAX 0.31174 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14024.6 LDB: =============== DONE WITH MIGRATION ================ 14024.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42567000 733.679 -70.7951 208.666 -70.7951 202.192 -26.0507 208.666 -26.0507 -143.163 GPRESSURE: 42567000 725.376 -245.805 136.49 -67.6412 226.62 117.174 18.5924 55.7648 -118.098 PRESSAVG: 42567000 11.5988 76.7144 -34.1651 76.7144 -21.6139 -32.9099 -34.1651 -32.9099 18.2059 GPRESSAVG: 42567000 11.9521 75.3732 -33.1828 73.5074 -21.8008 -30.2897 -34.1794 -33.8834 18.2092 TIMING: 42567000 CPU: 14024.5, 0.00831469/step Wall: 14024.5, 0.00831469/step, 17.1675 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42567000 1874.0170 10462.6506 6901.9973 86.9614 -67979.7117 -564.4503 0.0000 0.0000 21976.8775 -27241.6583 310.5664 -49218.5358 -27074.5122 310.7155 264.2364 277.9663 310993.3416 2.7303 2.7868 PRESSURE: 42567500 -222.868 203.79 -4.24533 203.79 -205.27 -387.889 -4.24533 -387.889 -289.123 GPRESSURE: 42567500 -204.258 184.324 18.1232 214.483 -69.4742 -260.292 22.6679 -388.284 -366.496 PRESSAVG: 42567500 48.6463 -13.034 32.2374 -13.034 -80.0888 12.0841 32.2374 12.0841 2.57357 GPRESSAVG: 42567500 48.8076 -14.7515 32.9284 -12.4912 -79.4417 11.1434 34.2553 12.7679 3.49622 TIMING: 42567500 CPU: 14028.8, 0.00846534/step Wall: 14028.8, 0.00846535/step, 17.4774 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42567500 1915.8757 10450.9323 6893.9659 91.3394 -67775.5545 -689.5026 0.0000 0.0000 21789.5335 -27323.4102 307.9189 -49112.9437 -27161.9117 310.0697 -239.0870 -213.4095 310453.7049 -9.6230 -9.0460 PRESSURE: 42568000 -26.3581 -280.91 -115.385 -280.91 231.534 -64.705 -115.385 -64.705 -522.377 GPRESSURE: 42568000 -164.542 -223.806 -139.241 -186.695 201.171 -2.01261 -243.068 -85.838 -368.536 PRESSAVG: 42568000 0.726969 20.634 10.0411 20.634 -77.7302 -5.22461 10.0411 -5.22461 6.82629 GPRESSAVG: 42568000 -0.879179 19.9639 10.198 18.0108 -76.0437 -8.53355 10.7618 -6.81032 9.84589 TIMING: 42568000 CPU: 14032.9, 0.00833629/step Wall: 14032.9, 0.00833629/step, 17.2098 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42568000 1883.2306 10405.7226 6828.3199 75.2671 -67553.1464 -704.3194 0.0000 0.0000 21870.7627 -27194.1628 309.0668 -49064.9255 -27029.2779 310.4109 -105.7337 -110.6358 311686.1599 -23.3923 -22.3590 LDB: ============= START OF LOAD BALANCING ============== 14037.7 LDB: ============== END OF LOAD BALANCING =============== 14037.7 LDB: =============== DONE WITH MIGRATION ================ 14037.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14038 LDB: Largest compute 94 load 0.040161 is 13.6% of average load 0.294927 LDB: Average compute 0.010177 is 3.5% of average load 0.294927 LDB: TIME 14038 LOAD: AVG 0.294927 MAX 0.316494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14038 LOAD: AVG 0.294927 MAX 0.316494 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14038 LOAD: AVG 0.294927 MAX 0.310624 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14038 LDB: =============== DONE WITH MIGRATION ================ 14038 Info: useSync: 1 useProxySync: 0 PRESSURE: 42568500 -435.706 -226.728 125.987 -226.728 -41.0083 -241.487 125.987 -241.487 -388.348 GPRESSURE: 42568500 -516.088 -127.403 46.0035 -99.3124 136.054 -278.666 58.828 -204.347 -384.492 PRESSAVG: 42568500 35.1914 -12.1845 -15.4111 -12.1845 -22.8626 -29.5485 -15.4111 -29.5485 -4.72099 GPRESSAVG: 42568500 33.685 -12.626 -14.8301 -11.062 -22.9974 -29.0477 -14.4397 -29.0441 -2.45321 TIMING: 42568500 CPU: 14037.1, 0.00835128/step Wall: 14037.1, 0.00835128/step, 17.2396 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42568500 1871.0341 10438.8185 6847.4178 79.3607 -67613.9256 -608.6428 0.0000 0.0000 21910.4194 -27075.5180 309.6272 -48985.9374 -26915.7650 310.0761 -288.3540 -254.8420 312624.0971 2.5359 2.7448 PRESSURE: 42569000 239.655 145.469 -227.999 145.469 -447.31 -119.485 -227.999 -119.485 682.073 GPRESSURE: 42569000 306.075 212.38 -208.376 132.264 -467.265 -125.302 -180.715 -36.6233 677.976 PRESSAVG: 42569000 84.7763 -41.6492 12.8023 -41.6492 -96.3837 -85.073 12.8023 -85.073 -27.5362 GPRESSAVG: 42569000 86.5781 -41.7998 15.2344 -41.7922 -97.5646 -86.0542 13.7428 -86.7595 -28.1071 TIMING: 42569000 CPU: 14041.3, 0.00832576/step Wall: 14041.3, 0.00832576/step, 17.1858 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42569000 1832.6434 10487.0265 6892.2470 85.4466 -67851.8619 -448.2924 0.0000 0.0000 21880.2615 -27122.5292 309.2010 -49002.7908 -26956.4602 312.5061 158.1394 172.2618 311421.3234 -13.0479 -13.0312 PRESSURE: 42569500 101.588 -303.968 -209.478 -303.968 570.983 -41.9709 -209.478 -41.9709 27.0104 GPRESSURE: 42569500 101.159 -309.747 -121.132 -44.2533 546.943 -90.4396 38.7677 -20.0916 76.5303 PRESSAVG: 42569500 38.5612 31.3175 -31.0941 31.3175 -56.0816 -72.9865 -31.0941 -72.9865 -1.10441 GPRESSAVG: 42569500 38.4702 32.9795 -32.3029 30.0464 -55.12 -71.5595 -32.5655 -74.3831 -1.06964 TIMING: 42569500 CPU: 14045.5, 0.00835761/step Wall: 14045.5, 0.00835761/step, 17.2503 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42569500 1908.5012 10383.3689 6898.4449 79.1994 -67963.8106 -510.3068 0.0000 0.0000 22043.5915 -27161.0117 311.5091 -49204.6031 -26979.9789 310.6558 233.1940 241.5440 310444.6807 -6.2083 -5.9065 LDB: ============= START OF LOAD BALANCING ============== 14051 LDB: ============== END OF LOAD BALANCING =============== 14051 LDB: =============== DONE WITH MIGRATION ================ 14051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14051.4 LDB: Largest compute 952 load 0.042234 is 14.3% of average load 0.295470 LDB: Average compute 0.010191 is 3.4% of average load 0.295470 LDB: TIME 14051.4 LOAD: AVG 0.29547 MAX 0.317813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14051.4 LOAD: AVG 0.29547 MAX 0.317813 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14051.4 LOAD: AVG 0.29547 MAX 0.310901 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14051.4 LDB: =============== DONE WITH MIGRATION ================ 14051.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42570000 96.2442 22.3515 -125.162 22.3515 17.8542 -228.532 -125.162 -228.532 672.064 GPRESSURE: 42570000 194.541 52.5398 -108.639 -212.565 -78.9669 -194.188 12.3776 -252.616 702.642 PRESSAVG: 42570000 69.6588 -1.22484 -48.9357 -1.22484 -80.3195 -48.7678 -48.9357 -48.7678 -42.9703 GPRESSAVG: 42570000 68.8734 -1.47823 -47.3282 -0.654106 -81.2166 -48.298 -49.104 -48.2742 -42.8021 TIMING: 42570000 CPU: 14049.7, 0.00838646/step Wall: 14049.7, 0.00838646/step, 17.3087 hours remaining, 3839.011719 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: 42570000 1850.7087 10419.2048 6795.3445 88.4121 -67857.3727 -440.5486 0.0000 0.0000 22031.6485 -27112.6026 311.3404 -49144.2511 -26943.5202 311.5552 262.0542 272.7387 310296.9909 -17.8770 -18.3818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42570000 WRITING COORDINATES TO DCD FILE AT STEP 42570000 WRITING COORDINATES TO RESTART FILE AT STEP 42570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42570500 -496.994 -500.433 -38.1047 -500.433 -214.361 21.9811 -38.1047 21.9811 -290.652 GPRESSURE: 42570500 -597.477 -521.553 61.1397 -355.024 -180.263 106.445 50.8051 -72.5053 -150.386 PRESSAVG: 42570500 53.1667 11.5952 45.908 11.5952 -42.3624 18.1993 45.908 18.1993 0.701115 GPRESSAVG: 42570500 55.186 11.4208 45.0181 10.6294 -42.3677 18.7964 48.5834 16.9616 2.63066 TIMING: 42570500 CPU: 14054, 0.00861223/step Wall: 14054, 0.00861223/step, 17.7735 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42570500 1915.1521 10347.4835 6816.5140 77.9824 -67395.0426 -765.6713 0.0000 0.0000 21821.2129 -27182.3691 308.3666 -49003.5820 -27012.3684 310.9054 -334.0024 -309.3752 311373.2617 3.8351 5.1497 PRESSURE: 42571000 -347.872 -602.335 -34.1588 -602.335 -820.305 175.834 -34.1588 175.834 -196.942 GPRESSURE: 42571000 -214.251 -377.515 14.1764 -331.526 -813.817 354.386 100.531 202.171 -316.993 PRESSAVG: 42571000 -30.8327 12.7115 -67.5422 12.7115 -22.3741 -66.1371 -67.5422 -66.1371 -11.7796 GPRESSAVG: 42571000 -31.1471 13.5724 -68.3112 10.7534 -22.9531 -66.538 -68.5207 -64.4097 -12.9838 TIMING: 42571000 CPU: 14058.1, 0.00833022/step Wall: 14058.1, 0.00833022/step, 17.1903 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42571000 1876.7988 10431.7064 6894.8774 86.6615 -67715.4270 -709.5382 0.0000 0.0000 22089.5031 -27045.4181 312.1579 -49134.9211 -26879.3524 310.8009 -455.0397 -448.3537 310298.4931 -21.6622 -22.3614 PRESSURE: 42571500 -540.94 182.055 -207.661 182.055 429.508 -407.154 -207.661 -407.154 260.539 GPRESSURE: 42571500 -375.497 159.946 -319.608 292.717 429.738 -322.88 -104.688 -462.858 169.751 PRESSAVG: 42571500 55.0721 38.2144 31.3181 38.2144 -4.53127 -10.2453 31.3181 -10.2453 -16.6588 GPRESSAVG: 42571500 56.0173 37.0915 31.7431 38.5941 -3.81804 -11.7723 30.4046 -12.4721 -15.8407 TIMING: 42571500 CPU: 14062.3, 0.00832499/step Wall: 14062.3, 0.00832499/step, 17.1784 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42571500 1836.9522 10467.8964 6807.5385 90.2718 -67531.9713 -739.0514 0.0000 0.0000 22057.9856 -27010.3782 311.7125 -49068.3638 -26832.7688 311.2843 49.7027 74.6640 311485.5939 11.2940 12.1195 LDB: ============= START OF LOAD BALANCING ============== 14064.5 LDB: ============== END OF LOAD BALANCING =============== 14064.5 LDB: =============== DONE WITH MIGRATION ================ 14064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14064.9 LDB: Largest compute 754 load 0.040907 is 13.8% of average load 0.296590 LDB: Average compute 0.010233 is 3.5% of average load 0.296590 LDB: TIME 14064.9 LOAD: AVG 0.29659 MAX 0.315279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14064.9 LOAD: AVG 0.29659 MAX 0.315279 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14064.9 LOAD: AVG 0.29659 MAX 0.312579 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14064.9 LDB: =============== DONE WITH MIGRATION ================ 14064.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42572000 -27.3685 -99.9018 113.986 -99.9018 -223.773 223.507 113.986 223.507 -771.637 GPRESSURE: 42572000 -63.4458 -156.227 109.14 39.3803 -206.59 256.631 194.787 -56.4299 -697.046 PRESSAVG: 42572000 12.5963 6.15448 19.0192 6.15448 -14.0842 -53.8215 19.0192 -53.8215 -40.5695 GPRESSAVG: 42572000 12.9973 6.60303 18.5548 6.24426 -14.5218 -54.3195 19.8951 -51.6641 -40.5573 TIMING: 42572000 CPU: 14066.5, 0.00837295/step Wall: 14066.5, 0.00837295/step, 17.2762 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42572000 1815.9047 10488.0203 6855.6392 83.8700 -67774.7049 -553.4765 0.0000 0.0000 21787.3326 -27297.4146 307.8878 -49084.7472 -27127.4524 310.5614 -340.9260 -322.3607 311141.3921 -14.0191 -14.0273 PRESSURE: 42572500 -288.75 224.73 -290.622 224.73 -232.137 13.7879 -290.622 13.7879 238.677 GPRESSURE: 42572500 -254.698 284.663 -233.222 62.9066 -263.683 -34.1469 -330.396 138.667 264.339 PRESSAVG: 42572500 18.4471 21.2899 58.0322 21.2899 -22.0202 -7.69674 58.0322 -7.69674 28.6379 GPRESSAVG: 42572500 18.9894 20.5855 57.8328 18.6362 -21.4695 -8.99226 58.915 -8.30558 29.8727 TIMING: 42572500 CPU: 14070.7, 0.00838319/step Wall: 14070.7, 0.00838319/step, 17.2962 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42572500 1884.6204 10423.8624 6866.2429 77.5452 -67836.8916 -575.5221 0.0000 0.0000 21857.4798 -27302.6630 308.8791 -49160.1427 -27131.7853 309.6856 -94.0698 -84.6805 310618.6865 8.3549 9.1309 PRESSURE: 42573000 -123.273 -10.4555 -120.003 -10.4555 -339.589 70.124 -120.003 70.124 6.24289 GPRESSURE: 42573000 -286.426 89.8037 -121.258 -227.162 -144.381 22.1191 -48.0545 -42.5362 -70.174 PRESSAVG: 42573000 62.0978 86.1168 45.8329 86.1168 -69.8743 60.5166 45.8329 60.5166 9.04201 GPRESSAVG: 42573000 62.9789 84.8629 45.7394 85.4227 -68.9734 58.6268 44.0104 60.4522 7.74837 TIMING: 42573000 CPU: 14074.9, 0.00838394/step Wall: 14074.9, 0.00838394/step, 17.2965 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42573000 1916.6927 10375.1946 6811.5149 94.7773 -67876.7881 -641.6488 0.0000 0.0000 21813.6247 -27506.6326 308.2593 -49320.2573 -27344.9633 309.5606 -152.2062 -166.9938 310730.2111 0.4218 0.5846 LDB: ============= START OF LOAD BALANCING ============== 14077.9 LDB: ============== END OF LOAD BALANCING =============== 14077.9 LDB: =============== DONE WITH MIGRATION ================ 14077.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14078.3 LDB: Largest compute 754 load 0.039402 is 13.3% of average load 0.296658 LDB: Average compute 0.010239 is 3.5% of average load 0.296658 LDB: TIME 14078.3 LOAD: AVG 0.296658 MAX 0.323801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14078.3 LOAD: AVG 0.296658 MAX 0.323801 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14078.3 LOAD: AVG 0.296658 MAX 0.312635 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14078.3 LDB: =============== DONE WITH MIGRATION ================ 14078.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42573500 -220.733 258.739 -317.029 258.739 279.876 -68.3984 -317.029 -68.3984 432.798 GPRESSURE: 42573500 -29.936 124.727 -505.407 158.208 310.43 -140.764 -195.137 -174.543 329.886 PRESSAVG: 42573500 -9.20052 48.7584 8.66252 48.7584 3.76467 21.3208 8.66252 21.3208 -4.8789 GPRESSAVG: 42573500 -8.60931 51.7889 9.82118 50.2214 4.4553 20.8539 8.47131 20.5158 -4.71183 TIMING: 42573500 CPU: 14079.1, 0.00841483/step Wall: 14079.1, 0.00841483/step, 17.3591 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42573500 1843.9741 10378.5734 6882.6043 102.5748 -68150.4480 -482.0049 0.0000 0.0000 21907.3447 -27517.3817 309.5837 -49424.7264 -27343.7818 308.8213 163.9801 203.4598 310376.6896 -3.4383 -2.9553 PRESSURE: 42574000 451.627 306.051 102.306 306.051 -487.256 -361.155 102.306 -361.155 -233.818 GPRESSURE: 42574000 392.333 190.279 47.1621 65.1769 -434.967 -365.616 227.612 -223.926 -108.65 PRESSAVG: 42574000 -25.17 41.5498 27.8939 41.5498 -46.7608 -12.7634 27.8939 -12.7634 1.09379 GPRESSAVG: 42574000 -25.6228 39.3433 28.8591 41.6849 -47.004 -10.5284 26.3079 -12.5774 2.19852 TIMING: 42574000 CPU: 14083.3, 0.00839492/step Wall: 14083.3, 0.00839493/step, 17.3169 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42574000 1920.8502 10377.3805 6823.5566 87.1713 -67803.0307 -384.8181 0.0000 0.0000 21952.3834 -27026.5068 310.2202 -48978.8902 -26856.2044 310.2677 -89.8158 -50.4283 312941.8543 -23.6123 -23.4761 PRESSURE: 42574500 564.923 -46.7264 -68.3593 -46.7264 374.905 147.465 -68.3593 147.465 650.699 GPRESSURE: 42574500 627.875 -36.6145 -161.47 34.7291 427.712 230.29 -19.6639 225.549 594.363 PRESSAVG: 42574500 48.9334 -7.67719 37.1961 -7.67719 -20.3854 12.679 37.1961 12.679 5.67495 GPRESSAVG: 42574500 47.5175 -7.71592 36.3674 -7.7666 -19.2236 13.2214 39.9408 13.7636 5.53135 TIMING: 42574500 CPU: 14087.4, 0.00835909/step Wall: 14087.4, 0.00835908/step, 17.2418 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42574500 1866.6977 10435.6134 6912.2733 92.4563 -67698.7661 -528.2059 0.0000 0.0000 21886.1435 -27033.7878 309.2841 -48919.9313 -26866.3573 310.8477 530.1758 549.9834 311498.6506 11.4076 11.2751 LDB: ============= START OF LOAD BALANCING ============== 14091.3 LDB: ============== END OF LOAD BALANCING =============== 14091.3 LDB: =============== DONE WITH MIGRATION ================ 14091.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14091.7 LDB: Largest compute 754 load 0.041939 is 14.2% of average load 0.295743 LDB: Average compute 0.010202 is 3.4% of average load 0.295743 LDB: TIME 14091.7 LOAD: AVG 0.295743 MAX 0.323759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14091.7 LOAD: AVG 0.295743 MAX 0.323759 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14091.7 LOAD: AVG 0.295743 MAX 0.311568 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14091.7 LDB: =============== DONE WITH MIGRATION ================ 14091.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42575000 -207.265 -97.9296 180.481 -97.9296 82.948 89.3108 180.481 89.3108 -272.858 GPRESSURE: 42575000 -120.505 -110.485 418.81 -116.682 76.9191 76.5684 109.386 62.0086 -282.462 PRESSAVG: 42575000 32.2408 65.5373 18.7834 65.5373 -48.3018 -42.6966 18.7834 -42.6966 -11.132 GPRESSAVG: 42575000 31.9846 65.0795 18.2175 67.3084 -48.7841 -41.6729 19.0973 -41.9729 -9.43299 TIMING: 42575000 CPU: 14091.6, 0.00837262/step Wall: 14091.6, 0.00837262/step, 17.2685 hours remaining, 3839.011719 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: 42575000 1869.2746 10234.1901 6862.4360 80.1175 -67783.9097 -607.2891 0.0000 0.0000 21996.8429 -27348.3378 310.8485 -49345.1807 -27172.2660 310.7509 -132.3917 -108.6828 311498.7522 -9.0643 -8.7442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42575000 WRITING COORDINATES TO DCD FILE AT STEP 42575000 WRITING COORDINATES TO RESTART FILE AT STEP 42575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42575500 170.958 -107.246 158.791 -107.246 -402.621 86.5705 158.791 86.5705 -326.193 GPRESSURE: 42575500 122.316 36.7599 35.1731 -124.485 -230.568 -7.17957 109.875 73.1883 -337.906 PRESSAVG: 42575500 103.759 38.5591 12.5604 38.5591 -23.088 -36.844 12.5604 -36.844 -17.2549 GPRESSAVG: 42575500 102.765 39.7728 9.92505 38.2627 -23.3854 -37.3583 12.1624 -38.4758 -16.5778 TIMING: 42575500 CPU: 14095.8, 0.00836804/step Wall: 14095.8, 0.00836804/step, 17.2579 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42575500 1828.9253 10248.7035 6866.8377 89.4068 -67665.6408 -634.9324 0.0000 0.0000 21940.2570 -27326.4428 310.0489 -49266.6998 -27160.0241 309.9742 -185.9521 -148.7192 311150.1828 21.1386 20.9341 PRESSURE: 42576000 -263.821 36.9187 18.6011 36.9187 -436.427 -71.7504 18.6011 -71.7504 447.29 GPRESSURE: 42576000 -389.217 -28.4929 80.4094 218.22 -268.318 -160.576 84.9369 93.6417 404.95 PRESSAVG: 42576000 18.3805 70.6996 1.15262 70.6996 24.6791 -24.4139 1.15262 -24.4139 -11.0817 GPRESSAVG: 42576000 17.5819 70.4751 5.41479 69.4388 24.0785 -27.57 1.23814 -24.5922 -11.2909 TIMING: 42576000 CPU: 14100, 0.00830373/step Wall: 14100, 0.00830373/step, 17.1241 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42576000 1863.1351 10444.0907 6889.5893 82.1465 -67577.7455 -694.5727 0.0000 0.0000 21652.5026 -27340.8540 305.9824 -48993.3566 -27184.0689 310.1474 -84.3193 -84.1951 312320.2153 10.6593 10.1232 LDB: ============= START OF LOAD BALANCING ============== 14104.7 LDB: ============== END OF LOAD BALANCING =============== 14104.7 LDB: =============== DONE WITH MIGRATION ================ 14104.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14105 LDB: Largest compute 754 load 0.044280 is 15.0% of average load 0.295578 LDB: Average compute 0.010196 is 3.4% of average load 0.295578 LDB: TIME 14105 LOAD: AVG 0.295578 MAX 0.316942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14105 LOAD: AVG 0.295578 MAX 0.316942 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14105 LOAD: AVG 0.295578 MAX 0.311098 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14105 LDB: =============== DONE WITH MIGRATION ================ 14105 Info: useSync: 1 useProxySync: 0 PRESSURE: 42576500 -13.874 231.562 -357.441 231.562 276.717 -288.795 -357.441 -288.795 923.155 GPRESSURE: 42576500 99.4208 315.233 -409.997 98.574 318.485 -350.184 -72.1144 -156.313 875.747 PRESSAVG: 42576500 94.1186 52.7601 -61.2255 52.7601 -76.9173 -16.1752 -61.2255 -16.1752 5.99457 GPRESSAVG: 42576500 94.8586 51.5809 -61.5381 55.1623 -79.7018 -17.1385 -60.0799 -16.757 4.34731 TIMING: 42576500 CPU: 14104.1, 0.00835592/step Wall: 14104.1, 0.00835592/step, 17.2306 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42576500 1841.0279 10330.9339 6836.2213 80.0955 -67960.7546 -418.9365 0.0000 0.0000 22106.9407 -27184.4719 312.4043 -49291.4125 -27016.2542 310.4553 395.3326 431.2175 310881.4880 7.7320 6.5014 PRESSURE: 42577000 -305.014 633.735 100.518 633.735 60.5288 -552.623 100.518 -552.623 264.273 GPRESSURE: 42577000 -293.093 514.034 240.628 265.774 50.4746 -553.039 -133.557 -299.995 278.887 PRESSAVG: 42577000 0.937991 26.1788 4.7833 26.1788 -36.8081 -46.2015 4.7833 -46.2015 -19.5886 GPRESSAVG: 42577000 0.212664 25.1951 6.05799 24.9558 -34.314 -46.2245 3.27197 -46.0794 -19.3789 TIMING: 42577000 CPU: 14108.3, 0.00837199/step Wall: 14108.3, 0.00837199/step, 17.2626 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42577000 1866.4762 10279.0615 6887.3580 73.8009 -67880.9666 -448.1524 0.0000 0.0000 21971.8465 -27250.5759 310.4953 -49222.4224 -27076.7927 310.2445 6.5960 12.0895 311376.6622 -18.4862 -17.8268 PRESSURE: 42577500 -101.325 -87.6334 -455.089 -87.6334 -192.311 111.989 -455.089 111.989 -255.745 GPRESSURE: 42577500 82.5897 -242.42 -451.178 -93.6221 -293.264 117.509 -190.252 -131.159 -198.503 PRESSAVG: 42577500 28.8501 65.1985 41.0447 65.1985 -64.8904 -17.4915 41.0447 -17.4915 9.47056 GPRESSAVG: 42577500 28.9913 63.7888 39.3054 67.2556 -64.1654 -16.7445 42.0135 -18.4287 9.9913 TIMING: 42577500 CPU: 14112.5, 0.00831803/step Wall: 14112.5, 0.00831803/step, 17.1502 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42577500 1834.9683 10535.0991 6817.8877 80.3427 -67317.1000 -775.9712 0.0000 0.0000 21761.5083 -27063.2652 307.5229 -48824.7735 -26902.5075 311.4100 -183.1268 -136.3927 312625.4384 -8.8566 -8.3943 LDB: ============= START OF LOAD BALANCING ============== 14118 LDB: ============== END OF LOAD BALANCING =============== 14118 LDB: =============== DONE WITH MIGRATION ================ 14118 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14118.4 LDB: Largest compute 754 load 0.038203 is 12.9% of average load 0.295671 LDB: Average compute 0.010204 is 3.5% of average load 0.295671 LDB: TIME 14118.4 LOAD: AVG 0.295671 MAX 0.320101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14118.4 LOAD: AVG 0.295671 MAX 0.320101 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14118.4 LOAD: AVG 0.295671 MAX 0.311064 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14118.4 LDB: =============== DONE WITH MIGRATION ================ 14118.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42578000 158.676 12.5335 -126.828 12.5335 308.551 -218.309 -126.828 -218.309 869.472 GPRESSURE: 42578000 345.638 10.4398 -237.541 -32.3151 391.798 -154.112 -235.869 -348.263 737.548 PRESSAVG: 42578000 51.3044 -37.342 28.9141 -37.342 -78.6417 -2.62085 28.9141 -2.62085 -37.1668 GPRESSAVG: 42578000 52.0059 -36.627 29.2521 -38.5462 -77.7962 -1.187 28.4683 -5.23928 -38.8613 TIMING: 42578000 CPU: 14116.6, 0.00832068/step Wall: 14116.6, 0.00832068/step, 17.1545 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42578000 1888.2253 10406.5664 6860.6081 92.5839 -67984.6921 -383.0394 0.0000 0.0000 21967.4126 -27152.3351 310.4326 -49119.7477 -26983.3082 310.2751 445.5664 491.6612 310684.6212 -21.5014 -21.5505 PRESSURE: 42578500 -297.107 221.95 225.903 221.95 87.0485 0.451311 225.903 0.451311 254.244 GPRESSURE: 42578500 -185.286 63.6992 285.548 261.933 96.7351 -126.019 184.499 176.186 142.646 PRESSAVG: 42578500 25.2476 6.45484 -31.0492 6.45484 -15.6685 -63.5668 -31.0492 -63.5668 3.67044 GPRESSAVG: 42578500 25.869 6.71896 -32.6115 4.81415 -16.4311 -62.7517 -32.5508 -61.6999 3.41826 TIMING: 42578500 CPU: 14120.8, 0.00834402/step Wall: 14120.8, 0.00834402/step, 17.2014 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42578500 1880.1113 10329.5943 6843.1933 94.2468 -67930.6605 -557.2369 0.0000 0.0000 22187.9131 -27152.8386 313.5486 -49340.7517 -26985.3364 309.4882 14.7283 18.0318 310506.7603 4.4165 4.2854 PRESSURE: 42579000 232.392 88.3544 300.886 88.3544 -311.095 -98.3364 300.886 -98.3364 93.6467 GPRESSURE: 42579000 242.657 -10.4035 338.023 96.5367 -199.411 -72.4928 205.132 -217.981 37.076 PRESSAVG: 42579000 69.165 -6.36341 64.2512 -6.36341 -87.7884 -67.9192 64.2512 -67.9192 3.26452 GPRESSAVG: 42579000 69.3305 -7.09975 63.363 -7.70782 -89.5508 -68.4425 63.8325 -67.8834 3.95236 TIMING: 42579000 CPU: 14125, 0.00842867/step Wall: 14125, 0.00842867/step, 17.3748 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42579000 1858.7573 10472.3230 6825.3418 74.6361 -67954.5431 -325.2097 0.0000 0.0000 22102.9858 -26945.7088 312.3485 -49048.6946 -26779.4919 310.8967 4.9812 26.7741 311770.9504 -5.1196 -5.4226 PRESSURE: 42579500 57.477 132.293 90.1383 132.293 -369.526 -575.067 90.1383 -575.067 -57.1819 GPRESSURE: 42579500 131.885 177.5 75.1955 -94.1853 -261.628 -473.857 -119.176 -614.446 -201.07 PRESSAVG: 42579500 153.917 -31.1737 95.23 -31.1737 -111.111 -45.6446 95.23 -45.6446 -9.24648 GPRESSAVG: 42579500 153.014 -28.259 96.554 -34.0652 -110.966 -44.4241 98.1267 -45.2548 -10.2295 TIMING: 42579500 CPU: 14129.2, 0.00839215/step Wall: 14129.2, 0.00839215/step, 17.2983 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42579500 1904.6506 10437.2234 6886.5688 92.4980 -67706.5072 -584.4995 0.0000 0.0000 21995.2853 -26974.7807 310.8265 -48970.0660 -26806.0218 311.4209 -123.0770 -110.2709 311813.6101 11.1863 10.6060 LDB: ============= START OF LOAD BALANCING ============== 14131.5 LDB: ============== END OF LOAD BALANCING =============== 14131.5 LDB: =============== DONE WITH MIGRATION ================ 14131.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14131.8 LDB: Largest compute 134 load 0.037972 is 12.9% of average load 0.295403 LDB: Average compute 0.010193 is 3.5% of average load 0.295403 LDB: TIME 14131.8 LOAD: AVG 0.295403 MAX 0.317341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14131.8 LOAD: AVG 0.295403 MAX 0.317341 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14131.8 LOAD: AVG 0.295403 MAX 0.310628 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14131.8 LDB: =============== DONE WITH MIGRATION ================ 14131.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42580000 WRITING COORDINATES TO RESTART FILE AT STEP 42580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42580000 165.409 30.1992 154.231 30.1992 296.297 -520.4 154.231 -520.4 73.6585 GPRESSURE: 42580000 276.62 -92.3131 125.878 -28.149 325.778 -472.813 206.341 -533.96 81.1921 PRESSAVG: 42580000 23.5947 35.7912 48.3829 35.7912 -56.1058 -49.0144 48.3829 -49.0144 -29.1169 GPRESSAVG: 42580000 22.6149 35.8989 50.2962 36.4026 -56.647 -49.9135 48.547 -49.1644 -27.2346 TIMING: 42580000 CPU: 14133.4, 0.00834869/step Wall: 14133.4, 0.00834869/step, 17.2076 hours remaining, 3839.011719 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: 42580000 1847.1050 10499.1896 6848.9901 83.8658 -67653.7870 -558.0937 0.0000 0.0000 21946.9957 -26985.7346 310.1441 -48932.7303 -26811.9381 310.7604 178.4548 227.8634 311903.6288 -20.5427 -20.4222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42580000 PRESSURE: 42580500 -526.637 82.4365 221.316 82.4365 -181.569 -31.2738 221.316 -31.2738 -367.716 GPRESSURE: 42580500 -350.317 102.752 273.591 -22.4149 -200.836 -158.029 94.8054 78.1177 -380.136 PRESSAVG: 42580500 8.71493 -23.3248 21.4905 -23.3248 6.55729 2.7061 21.4905 2.7061 1.45883 GPRESSAVG: 42580500 9.8626 -24.4918 18.4435 -21.3645 6.77408 5.0284 20.6042 1.45562 0.138441 TIMING: 42580500 CPU: 14137.6, 0.00845777/step Wall: 14137.6, 0.00845777/step, 17.4312 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42580500 1886.0813 10360.5072 6830.7384 80.9681 -67585.3604 -616.7116 0.0000 0.0000 21885.7068 -27158.0702 309.2780 -49043.7770 -26978.0111 311.8824 -358.6407 -310.4294 312651.0923 5.5770 5.5917 PRESSURE: 42581000 89.7345 88.7423 -191.001 88.7423 -143.572 -46.3958 -191.001 -46.3958 -612.721 GPRESSURE: 42581000 233.2 94.6197 -35.7075 40.9184 -347.543 -93.3703 -49.7118 10.2454 -455.928 PRESSAVG: 42581000 -25.0227 -36.9921 7.14822 -36.9921 6.8281 -19.5436 7.14822 -19.5436 5.66388 GPRESSAVG: 42581000 -25.0474 -37.7309 6.93767 -36.6814 6.72141 -23.0451 7.58965 -16.883 6.41271 TIMING: 42581000 CPU: 14141.8, 0.00838902/step Wall: 14141.8, 0.00838902/step, 17.2884 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42581000 1858.2835 10288.0336 6851.2296 77.6590 -67819.7365 -610.3714 0.0000 0.0000 22050.3242 -27304.5780 311.6043 -49354.9022 -27130.9197 311.0934 -222.1861 -190.0904 312112.3344 -4.1769 -3.9711 LDB: ============= START OF LOAD BALANCING ============== 14144.9 LDB: ============== END OF LOAD BALANCING =============== 14144.9 LDB: =============== DONE WITH MIGRATION ================ 14144.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14145.2 LDB: Largest compute 94 load 0.037637 is 12.8% of average load 0.294812 LDB: Average compute 0.010183 is 3.5% of average load 0.294812 LDB: TIME 14145.2 LOAD: AVG 0.294812 MAX 0.324271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14145.2 LOAD: AVG 0.294812 MAX 0.324271 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14145.2 LOAD: AVG 0.294812 MAX 0.310346 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14145.3 LDB: =============== DONE WITH MIGRATION ================ 14145.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42581500 -421.143 -68.571 235.027 -68.571 -270.007 -162.481 235.027 -162.481 548.89 GPRESSURE: 42581500 -435.072 -8.03953 67.7084 -78.0802 -266.052 -302.496 67.9906 -53.9703 497.988 PRESSAVG: 42581500 -0.943771 17.0419 10.639 17.0419 -45.7814 -3.58102 10.639 -3.58102 17.5356 GPRESSAVG: 42581500 -0.508532 18.6851 9.33659 17.8987 -45.5196 -2.66934 12.0181 -3.68989 15.952 TIMING: 42581500 CPU: 14146, 0.00839483/step Wall: 14146, 0.00839483/step, 17.2992 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42581500 1898.1316 10416.1005 6850.2099 93.2781 -67753.0445 -616.2086 0.0000 0.0000 22121.6214 -26989.9116 312.6118 -49111.5329 -26822.8382 310.2350 -47.4201 -67.7119 312998.8094 -9.7299 -10.0254 PRESSURE: 42582000 384.345 234.683 -199.042 234.683 -781.213 -26.8656 -199.042 -26.8656 -504.387 GPRESSURE: 42582000 330.944 119.396 -272.067 -8.44794 -763.598 -21.8401 -333.553 33.1055 -408.464 PRESSAVG: 42582000 51.0825 31.3874 13.857 31.3874 -17.3022 -12.441 13.857 -12.441 -13.6863 GPRESSAVG: 42582000 51.467 32.4316 14.7522 30.337 -17.4372 -10.5443 15.3969 -13.9521 -13.5281 TIMING: 42582000 CPU: 14150.2, 0.00828997/step Wall: 14150.2, 0.00828997/step, 17.082 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42582000 1868.9717 10458.8940 6859.1436 92.0328 -67723.9567 -568.7938 0.0000 0.0000 21938.7664 -27074.9421 310.0278 -49013.7085 -26913.9302 310.9381 -300.4183 -280.3726 312796.4505 6.6980 6.8339 PRESSURE: 42582500 200.791 -434.275 237.848 -434.275 -229.331 -135.589 237.848 -135.589 335.452 GPRESSURE: 42582500 150.072 -246.643 441.79 -308.806 -186.015 -118.662 106.867 107.215 337.223 PRESSAVG: 42582500 -70.3137 31.3604 -5.71562 31.3604 79.7497 -64.1261 -5.71562 -64.1261 6.53477 GPRESSAVG: 42582500 -69.444 30.7871 -9.49999 30.5677 79.146 -66.68 -5.68425 -63.62 7.03218 TIMING: 42582500 CPU: 14154.3, 0.00833813/step Wall: 14154.3, 0.00833813/step, 17.18 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42582500 1855.1074 10442.1617 6803.5499 94.7626 -68015.2821 -436.8219 0.0000 0.0000 21922.8944 -27333.6281 309.8035 -49256.5225 -27158.9631 310.6838 102.3041 100.4267 310951.7340 5.3236 5.5780 LDB: ============= START OF LOAD BALANCING ============== 14158.2 LDB: ============== END OF LOAD BALANCING =============== 14158.2 LDB: =============== DONE WITH MIGRATION ================ 14158.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14158.6 LDB: Largest compute 754 load 0.040732 is 13.8% of average load 0.295601 LDB: Average compute 0.010195 is 3.4% of average load 0.295601 LDB: TIME 14158.6 LOAD: AVG 0.295601 MAX 0.319135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14158.6 LOAD: AVG 0.295601 MAX 0.319135 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14158.6 LOAD: AVG 0.295601 MAX 0.311752 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14158.6 LDB: =============== DONE WITH MIGRATION ================ 14158.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42583000 -357.401 -95.7819 73.2267 -95.7819 -237.475 172.867 73.2267 172.867 161.877 GPRESSURE: 42583000 -408.997 -108.595 -4.99689 24.0402 -203.372 57.7162 -121.559 177.018 193.092 PRESSAVG: 42583000 -2.14077 68.8751 -54.4348 68.8751 -4.84074 7.65124 -54.4348 7.65124 11.6365 GPRESSAVG: 42583000 -2.11986 69.1237 -58.168 66.7851 -4.12064 9.41415 -52.3981 9.80798 11.1159 TIMING: 42583000 CPU: 14158.5, 0.00832269/step Wall: 14158.5, 0.00832269/step, 17.1471 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42583000 1872.3130 10365.2317 6820.8494 85.3534 -67912.0710 -542.6919 0.0000 0.0000 22001.1687 -27309.8467 310.9096 -49311.0154 -27135.3249 310.3907 -144.3329 -139.7590 311753.8230 1.5516 1.6251 PRESSURE: 42583500 32.6694 -346.548 165.88 -346.548 333.315 -233.289 165.88 -233.289 257.741 GPRESSURE: 42583500 182.826 -431.108 23.3723 -338.748 257.724 -208.926 258.13 -167.509 261.577 PRESSAVG: 42583500 21.4295 0.921596 59.5064 0.921596 1.71829 -32.6565 59.5064 -32.6565 33.6832 GPRESSAVG: 42583500 21.5155 -0.498317 59.8998 1.66386 1.29058 -32.7945 59.9268 -31.2632 34.0618 TIMING: 42583500 CPU: 14162.7, 0.00838134/step Wall: 14162.7, 0.00838134/step, 17.2667 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42583500 1912.9620 10321.6722 6906.7228 81.8159 -68112.4143 -371.1958 0.0000 0.0000 22008.7661 -27251.6711 311.0170 -49260.4372 -27071.8189 310.0143 207.9086 234.0423 310515.5812 18.9437 18.9559 PRESSURE: 42584000 203.293 368.665 -150.624 368.665 -132.368 90.5571 -150.624 90.5571 245.572 GPRESSURE: 42584000 267.632 341.619 -160.863 236.493 -108.564 321.493 -174.189 128.403 197.423 PRESSAVG: 42584000 -65.9792 -46.1735 53.9232 -46.1735 27.0094 -23.9485 53.9232 -23.9485 39.8724 GPRESSAVG: 42584000 -64.844 -47.6391 53.4768 -46.1685 28.2439 -23.8316 53.1157 -24.3736 39.4965 TIMING: 42584000 CPU: 14166.9, 0.00835923/step Wall: 14166.9, 0.00835923/step, 17.22 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42584000 1849.1319 10467.8264 6870.8455 65.7990 -67915.7976 -484.8148 0.0000 0.0000 21887.3311 -27259.6785 309.3009 -49147.0096 -27086.7391 310.9756 105.4990 118.8305 311644.4315 0.3009 0.9655 LDB: ============= START OF LOAD BALANCING ============== 14171.6 LDB: ============== END OF LOAD BALANCING =============== 14171.6 LDB: =============== DONE WITH MIGRATION ================ 14171.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14171.9 LDB: Largest compute 1844 load 0.037882 is 12.8% of average load 0.295935 LDB: Average compute 0.010222 is 3.5% of average load 0.295935 LDB: TIME 14171.9 LOAD: AVG 0.295935 MAX 0.320805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14171.9 LOAD: AVG 0.295935 MAX 0.320805 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14172 LOAD: AVG 0.295935 MAX 0.312018 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14172 LDB: =============== DONE WITH MIGRATION ================ 14172 Info: useSync: 1 useProxySync: 0 PRESSURE: 42584500 308.113 494.647 -402.961 494.647 685.888 -67.8748 -402.961 -67.8748 421.706 GPRESSURE: 42584500 516.598 400.303 -377.413 340.884 636.039 -73.4041 -381.845 91.2857 301.4 PRESSAVG: 42584500 -21.4521 -0.296088 -8.94268 -0.296088 6.82459 17.6095 -8.94268 17.6095 -9.6516 GPRESSAVG: 42584500 -20.3565 -3.00405 -9.8364 0.46184 6.81774 19.7755 -7.59706 17.7353 -9.44061 TIMING: 42584500 CPU: 14171.1, 0.0083817/step Wall: 14171.1, 0.0083817/step, 17.2651 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42584500 1829.0315 10385.1343 6836.6451 85.9323 -68223.6919 -389.7631 0.0000 0.0000 21798.1271 -27678.5847 308.0403 -49476.7118 -27510.1361 309.0873 471.9025 484.6789 311606.9206 -8.0930 -7.6598 PRESSURE: 42585000 67.6945 -351.334 149.741 -351.334 -120.251 174.657 149.741 174.657 -526.058 GPRESSURE: 42585000 139.881 -285.264 47.5044 -450.533 -9.72724 228.103 141.34 190.387 -603.099 PRESSAVG: 42585000 -6.97334 -74.3708 13.8891 -74.3708 1.63552 28.4214 13.8891 28.4214 7.96278 GPRESSAVG: 42585000 -5.70544 -73.8494 13.4471 -76.8013 0.113846 29.9636 13.0101 27.5139 10.0999 TIMING: 42585000 CPU: 14175.2, 0.00831565/step Wall: 14175.2, 0.00831565/step, 17.1279 hours remaining, 3839.011719 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: 42585000 1860.0554 10281.3095 6833.0191 87.9606 -67964.8994 -554.2175 0.0000 0.0000 21992.0272 -27464.7451 310.7804 -49456.7723 -27287.6111 308.8514 -192.8715 -157.6485 310268.4166 0.8750 1.5028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42585000 WRITING COORDINATES TO DCD FILE AT STEP 42585000 WRITING COORDINATES TO RESTART FILE AT STEP 42585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42585500 -171.465 -116.704 161.468 -116.704 404.562 213.003 161.468 213.003 192.935 GPRESSURE: 42585500 -23.568 -174.362 198.718 -210.704 440.756 99.6314 174.653 -1.75662 120.394 PRESSAVG: 42585500 -15.9837 -29.6945 -5.53859 -29.6945 13.3716 -48.9997 -5.53859 -48.9997 -37.6881 GPRESSAVG: 42585500 -16.2736 -29.6849 -6.11495 -29.5007 13.467 -47.8414 -5.74821 -48.1287 -36.8503 TIMING: 42585500 CPU: 14179.4, 0.00836015/step Wall: 14179.4, 0.00836016/step, 17.2184 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42585500 1852.1524 10396.4232 6866.0948 85.3298 -67961.5381 -546.7231 0.0000 0.0000 21814.6844 -27493.5765 308.2743 -49308.2609 -27322.4227 309.7169 142.0105 179.1939 310589.3994 -13.4334 -13.2190 LDB: ============= START OF LOAD BALANCING ============== 14185 LDB: ============== END OF LOAD BALANCING =============== 14185 LDB: =============== DONE WITH MIGRATION ================ 14185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14185.3 LDB: Largest compute 952 load 0.038473 is 13.0% of average load 0.296135 LDB: Average compute 0.010213 is 3.4% of average load 0.296135 LDB: TIME 14185.3 LOAD: AVG 0.296135 MAX 0.323007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14185.3 LOAD: AVG 0.296135 MAX 0.323007 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14185.3 LOAD: AVG 0.296135 MAX 0.312233 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14185.3 LDB: =============== DONE WITH MIGRATION ================ 14185.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42586000 128.278 104.782 -26.2477 104.782 -194.015 161.387 -26.2477 161.387 107.773 GPRESSURE: 42586000 110.708 235.492 -128.685 -4.80204 -29.3816 309.503 234.975 91.3353 55.2343 PRESSAVG: 42586000 -48.0638 -113.728 -23.4046 -113.728 62.7087 -68.4684 -23.4046 -68.4684 13.0394 GPRESSAVG: 42586000 -45.4502 -112.986 -23.2666 -114.058 63.6128 -70.1849 -20.6284 -68.5811 10.3786 TIMING: 42586000 CPU: 14183.6, 0.00841211/step Wall: 14183.6, 0.00841211/step, 17.3243 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42586000 1875.3971 10478.0085 6874.4693 81.7646 -67925.5969 -587.1769 0.0000 0.0000 22107.1517 -27095.9826 312.4073 -49203.1343 -26927.4625 310.2124 14.0121 45.5201 310639.2709 9.2281 9.5137 PRESSURE: 42586500 616.947 -366.855 -122.046 -366.855 107.66 -123.011 -122.046 -123.011 525.589 GPRESSURE: 42586500 715.061 -265.3 -34.8288 -318.425 152.647 -143.247 -162.121 -195.705 420.63 PRESSAVG: 42586500 -23.4939 -29.6571 -48.969 -29.6571 -13.2912 -5.88429 -48.969 -5.88429 8.47002 GPRESSAVG: 42586500 -24.5036 -31.7192 -48.8028 -28.0493 -14.3361 -2.75781 -48.5225 -7.24093 9.62822 TIMING: 42586500 CPU: 14187.8, 0.00835559/step Wall: 14187.8, 0.00835559/step, 17.2067 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42586500 1857.3945 10408.5945 6923.5347 90.5906 -68234.0209 -318.2447 0.0000 0.0000 22053.4563 -27218.6951 311.6485 -49272.1514 -27052.1055 310.3500 416.7322 429.4461 309698.7663 -9.4384 -9.7371 PRESSURE: 42587000 -51.6609 -459.807 -4.31434 -459.807 -280 -317.764 -4.31434 -317.764 24.1598 GPRESSURE: 42587000 -218.695 -337.407 97.773 -395.677 -231.894 -361.719 -183.847 -361.159 156.219 PRESSAVG: 42587000 46.004 17.474 -23.9739 17.474 19.6718 -47.2515 -23.9739 -47.2515 3.24561 GPRESSAVG: 42587000 46.5674 17.9718 -25.3727 16.4648 19.5554 -46.9621 -24.4382 -47.319 2.66392 TIMING: 42587000 CPU: 14192, 0.00840693/step Wall: 14192, 0.00840693/step, 17.3113 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42587000 1875.1886 10422.1929 6840.8469 78.4618 -67687.0686 -740.6457 0.0000 0.0000 21994.4137 -27216.6103 310.8142 -49211.0240 -27044.0571 310.9139 -102.5005 -98.1233 309588.1597 22.9738 22.9289 PRESSURE: 42587500 138.353 87.057 -290.834 87.057 335.567 505.144 -290.834 505.144 -471.997 GPRESSURE: 42587500 143.411 42.1668 -246.929 156.061 338.968 545.181 -420.655 388.026 -383.191 PRESSAVG: 42587500 -2.24176 31.1987 -46.5932 31.1987 -15.508 -25.0894 -46.5932 -25.0894 -1.85376 GPRESSAVG: 42587500 -1.64803 31.6995 -46.858 32.8753 -16.7236 -25.9601 -48.4528 -23.8045 -0.4829 TIMING: 42587500 CPU: 14196.2, 0.00836099/step Wall: 14196.2, 0.00836099/step, 17.2155 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42587500 1905.5937 10278.1729 6846.0688 81.2742 -67870.5155 -451.7782 0.0000 0.0000 21997.7916 -27213.3925 310.8619 -49211.1841 -27048.4507 309.7340 0.6411 33.0627 310540.0106 -6.5345 -6.2848 LDB: ============= START OF LOAD BALANCING ============== 14198.4 LDB: ============== END OF LOAD BALANCING =============== 14198.4 LDB: =============== DONE WITH MIGRATION ================ 14198.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14198.7 LDB: Largest compute 754 load 0.037616 is 12.7% of average load 0.295348 LDB: Average compute 0.010195 is 3.5% of average load 0.295348 LDB: TIME 14198.7 LOAD: AVG 0.295348 MAX 0.316204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14198.7 LOAD: AVG 0.295348 MAX 0.316204 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14198.7 LOAD: AVG 0.295348 MAX 0.31133 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14198.7 LDB: =============== DONE WITH MIGRATION ================ 14198.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42588000 -199.21 93.246 -197.452 93.246 462.699 -369.922 -197.452 -369.922 139.092 GPRESSURE: 42588000 -172.24 1.16776 -207.49 -16.0399 550.825 -354.018 -64.1604 -517.24 -18.5818 PRESSAVG: 42588000 -44.4083 -61.9297 9.8258 -61.9297 25.813 -33.0282 9.8258 -33.0282 -6.64782 GPRESSAVG: 42588000 -45.9056 -62.7537 9.49106 -62.3051 25.698 -32.1888 9.78527 -33.6104 -6.66341 TIMING: 42588000 CPU: 14200.4, 0.00837767/step Wall: 14200.4, 0.00837767/step, 17.2487 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42588000 1887.6779 10363.6705 6810.9845 88.3688 -67591.4093 -632.9982 0.0000 0.0000 22016.2756 -27057.4302 311.1231 -49073.7058 -26882.0909 311.1264 134.1935 120.0011 310674.9938 -8.4144 -8.9570 PRESSURE: 42588500 366.81 -104.43 -75.46 -104.43 131.426 -344.013 -75.46 -344.013 -429.502 GPRESSURE: 42588500 275.342 -203.973 -25.4435 -127.325 230.572 -233.125 -107.372 -243.091 -352.983 PRESSAVG: 42588500 43.3019 3.27637 -16.2706 3.27637 -68.4997 -54.756 -16.2706 -54.756 4.08386 GPRESSAVG: 42588500 39.5053 4.17641 -14.6419 5.70239 -67.6513 -55.9492 -16.9926 -56.0395 3.77598 TIMING: 42588500 CPU: 14204.5, 0.00832726/step Wall: 14204.5, 0.00832726/step, 17.1437 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42588500 1799.8828 10392.3727 6810.4025 83.6106 -67378.4208 -723.8576 0.0000 0.0000 22174.5542 -26841.4557 313.3598 -49016.0099 -26677.2615 312.2925 22.9110 50.9768 311719.3472 -7.0380 -8.1233 PRESSURE: 42589000 280.655 -134.92 226.114 -134.92 -172.372 406.332 226.114 406.332 -171.944 GPRESSURE: 42589000 380.518 21.9267 213.524 -246.444 -178.697 256.904 112.68 165.164 -198.757 PRESSAVG: 42589000 65.3222 58.8829 62.9234 58.8829 -28.073 0.620696 62.9234 0.620696 26.891 GPRESSAVG: 42589000 66.9677 57.8748 62.5256 58.1894 -28.0357 1.78286 64.5824 0.113684 25.6077 TIMING: 42589000 CPU: 14208.7, 0.00831461/step Wall: 14208.7, 0.00831461/step, 17.1165 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42589000 1887.0450 10373.5898 6822.2951 69.1571 -67769.6915 -645.2506 0.0000 0.0000 22267.4507 -26995.4044 314.6726 -49262.8551 -26819.3061 313.0582 -21.2205 1.0213 311510.1180 21.3801 21.5132 LDB: ============= START OF LOAD BALANCING ============== 14211.7 LDB: ============== END OF LOAD BALANCING =============== 14211.7 LDB: =============== DONE WITH MIGRATION ================ 14211.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14212.1 LDB: Largest compute 754 load 0.040799 is 13.8% of average load 0.296053 LDB: Average compute 0.010217 is 3.5% of average load 0.296053 LDB: TIME 14212.1 LOAD: AVG 0.296053 MAX 0.321872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14212.1 LOAD: AVG 0.296053 MAX 0.321872 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14212.1 LOAD: AVG 0.296053 MAX 0.311433 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14212.1 LDB: =============== DONE WITH MIGRATION ================ 14212.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42589500 -469.606 -137.012 -103.101 -137.012 -485.988 527.484 -103.101 527.484 75.6146 GPRESSURE: 42589500 -375.073 -24.3159 -180.923 -3.73833 -447.428 402.173 -164.418 611.364 72.309 PRESSAVG: 42589500 51.6853 -81.1148 -32.1898 -81.1148 -42.6114 -30.1241 -32.1898 -30.1241 -0.362911 GPRESSAVG: 42589500 51.4334 -82.5591 -34.0902 -81.7337 -41.2362 -30.4741 -30.2304 -27.855 0.193408 TIMING: 42589500 CPU: 14212.9, 0.00842331/step Wall: 14212.9, 0.00842331/step, 17.3391 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42589500 1851.5663 10343.6786 6864.7976 90.5997 -67587.4787 -727.3605 0.0000 0.0000 21977.3086 -27186.8884 310.5724 -49164.1970 -27010.0110 311.9057 -293.3265 -250.0641 310192.6781 2.9037 3.4635 PRESSURE: 42590000 150.665 82.9252 109.897 82.9252 -44.9263 -140.862 109.897 -140.862 -24.383 GPRESSURE: 42590000 296.89 381.833 215.916 145.022 -19.3745 -285.899 133.227 -105.202 -49.2874 PRESSAVG: 42590000 46.6946 -14.7554 9.94377 -14.7554 69.5916 -62.3597 9.94377 -62.3597 1.92351 GPRESSAVG: 42590000 46.7532 -12.7359 11.5505 -13.8055 67.6133 -59.8956 9.03603 -63.7312 3.62118 TIMING: 42590000 CPU: 14217.1, 0.008353/step Wall: 14217.1, 0.008353/step, 17.1933 hours remaining, 3839.011719 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: 42590000 1899.8349 10288.3371 6836.7720 73.8428 -67739.0408 -671.9411 0.0000 0.0000 22030.1747 -27282.0205 311.3195 -49312.1952 -27120.8024 311.0368 27.1186 76.0759 309381.9544 39.4032 39.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42590000 WRITING COORDINATES TO DCD FILE AT STEP 42590000 WRITING COORDINATES TO RESTART FILE AT STEP 42590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42590500 334.731 173.128 -526.126 173.128 -55.5881 -555.517 -526.126 -555.517 64.2094 GPRESSURE: 42590500 357.957 208.702 -514.325 136.949 15.9852 -439.401 -236.579 -614.592 28.1542 PRESSAVG: 42590500 3.12807 -25.9508 -22.5441 -25.9508 29.6626 -72.9992 -22.5441 -72.9992 -19.1543 GPRESSAVG: 42590500 1.27573 -26.4926 -22.6741 -27.896 29.5832 -71.1776 -22.3309 -73.8667 -19.409 TIMING: 42590500 CPU: 14221.3, 0.00838949/step Wall: 14221.3, 0.00838949/step, 17.2672 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42590500 1882.4156 10372.0864 6851.7925 80.4619 -67787.3203 -666.1711 0.0000 0.0000 22126.5145 -27140.2205 312.6809 -49266.7350 -26975.3635 310.4243 114.4509 134.0323 310757.5886 4.5454 3.8167 LDB: ============= START OF LOAD BALANCING ============== 14225.2 LDB: ============== END OF LOAD BALANCING =============== 14225.2 LDB: =============== DONE WITH MIGRATION ================ 14225.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14225.5 LDB: Largest compute 952 load 0.039043 is 13.2% of average load 0.296464 LDB: Average compute 0.010234 is 3.5% of average load 0.296464 LDB: TIME 14225.5 LOAD: AVG 0.296464 MAX 0.322399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14225.5 LOAD: AVG 0.296464 MAX 0.322399 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14225.5 LOAD: AVG 0.296464 MAX 0.312354 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14225.5 LDB: =============== DONE WITH MIGRATION ================ 14225.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42591000 -389.074 -216.524 22.2092 -216.524 -733.769 581.234 22.2092 581.234 274.044 GPRESSURE: 42591000 -300.833 -129.144 -15.3866 -128.712 -774.803 457.353 -2.16549 477.651 281.14 PRESSAVG: 42591000 19.46 12.9643 -82.4722 12.9643 17.4604 -57.5573 -82.4722 -57.5573 13.2514 GPRESSAVG: 42591000 19.1189 14.5428 -81.7858 15.1917 18.9113 -58.6495 -84.4498 -56.1316 13.9968 TIMING: 42591000 CPU: 14225.4, 0.00837507/step Wall: 14225.4, 0.00837507/step, 17.2364 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42591000 1898.1787 10340.0550 6839.8416 92.5569 -67899.6005 -719.1954 0.0000 0.0000 21868.6476 -27579.5161 309.0369 -49448.1637 -27407.4647 310.3664 -282.9329 -264.8316 311053.4752 16.7239 17.3423 PRESSURE: 42591500 -441.344 127.937 -268.951 127.937 106.953 62.5332 -268.951 62.5332 -215.487 GPRESSURE: 42591500 -381.37 234.06 -148.51 68.949 130.508 101.396 -87.3243 -67.0938 -335.834 PRESSAVG: 42591500 35.6791 -24.8303 -16.858 -24.8303 -42.6507 19.4149 -16.858 19.4149 9.79353 GPRESSAVG: 42591500 37.0876 -25.9634 -19.1869 -24.2228 -43.6028 19.7237 -16.2084 19.2569 9.52644 TIMING: 42591500 CPU: 14229.6, 0.00834493/step Wall: 14229.6, 0.00834493/step, 17.1732 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42591500 1864.6059 10312.3013 6841.7471 79.2254 -67697.2178 -786.8863 0.0000 0.0000 21950.3759 -27435.8485 310.1918 -49386.2244 -27258.0972 309.4190 -183.2924 -195.5654 311101.0870 0.9407 1.0038 PRESSURE: 42592000 399.707 90.4801 234.871 90.4801 388.383 257.635 234.871 257.635 -378.445 GPRESSURE: 42592000 290.086 118.823 206.484 7.35588 366.167 292.219 226.366 297.578 -214.833 PRESSAVG: 42592000 83.2155 -16.6668 -13.0104 -16.6668 -69.795 -42.3088 -13.0104 -42.3088 1.07812 GPRESSAVG: 42592000 82.5255 -17.7968 -13.9858 -16.7105 -69.699 -41.0354 -13.8524 -41.0527 1.10663 TIMING: 42592000 CPU: 14233.8, 0.00833907/step Wall: 14233.8, 0.00833907/step, 17.1599 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42592000 1810.9010 10449.3626 6837.3036 80.4380 -67918.1637 -595.2220 0.0000 0.0000 21870.1650 -27465.2156 309.0583 -49335.3806 -27290.1353 309.5220 136.5485 147.1400 310589.1870 4.8329 4.6444 LDB: ============= START OF LOAD BALANCING ============== 14238.6 LDB: ============== END OF LOAD BALANCING =============== 14238.6 LDB: =============== DONE WITH MIGRATION ================ 14238.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14238.9 LDB: Largest compute 952 load 0.040158 is 13.5% of average load 0.296506 LDB: Average compute 0.010239 is 3.5% of average load 0.296506 LDB: TIME 14238.9 LOAD: AVG 0.296506 MAX 0.316367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14238.9 LOAD: AVG 0.296506 MAX 0.316367 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14238.9 LOAD: AVG 0.296506 MAX 0.312724 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14238.9 LDB: =============== DONE WITH MIGRATION ================ 14238.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42592500 -64.7832 -45.0695 205.312 -45.0695 -187.911 15.4658 205.312 15.4658 -314.27 GPRESSURE: 42592500 -184.485 -52.6864 111.573 -0.632253 -212.111 116.157 289.799 33.8578 -148.98 PRESSAVG: 42592500 70.751 12.6721 23.5729 12.6721 -59.5314 55.8953 23.5729 55.8953 -25.1222 GPRESSAVG: 42592500 71.1767 13.8061 23.8689 14.5977 -58.419 56.0034 25.1195 57.0006 -27.417 TIMING: 42592500 CPU: 14238, 0.00840424/step Wall: 14238, 0.00840424/step, 17.2929 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42592500 1870.9009 10303.2513 6868.8954 85.8027 -68020.4840 -633.5621 0.0000 0.0000 21861.2951 -27663.9008 308.9330 -49525.1959 -27496.9278 309.0449 -188.9881 -181.8587 311296.2913 -4.6342 -4.8864 PRESSURE: 42593000 -118.333 -64.1198 12.0855 -64.1198 -917.649 -75.9573 12.0855 -75.9573 -435.879 GPRESSURE: 42593000 -212.463 -29.7754 -112.111 -81.9563 -753.983 -67.6467 -59.0648 -135.14 -411.413 PRESSAVG: 42593000 22.7812 35.45 19.996 35.45 -62.5756 47.1045 19.996 47.1045 10.6449 GPRESSAVG: 42593000 20.2235 34.9829 19.4965 35.5014 -63.6345 45.3995 21.1447 45.4205 10.4003 TIMING: 42593000 CPU: 14242.2, 0.00832766/step Wall: 14242.2, 0.00832766/step, 17.1342 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42593000 1848.1714 10268.1682 6859.6628 69.7049 -67979.7362 -568.5618 0.0000 0.0000 22044.5171 -27458.0737 311.5222 -49502.5908 -27279.4850 309.3889 -490.6203 -459.2862 311098.9956 -9.7165 -11.0036 PRESSURE: 42593500 110.806 -130.487 -137.125 -130.487 507.129 287.652 -137.125 287.652 286.316 GPRESSURE: 42593500 235.663 -179.677 -7.10101 -160.829 534.554 342.784 20.2605 69.6997 234.645 PRESSAVG: 42593500 -55.9749 -41.4106 21.8938 -41.4106 14.7163 0.213632 21.8938 0.213632 26.6025 GPRESSAVG: 42593500 -55.5419 -42.6255 22.528 -43.8531 15.3236 1.80558 20.8786 0.740047 24.5431 TIMING: 42593500 CPU: 14246.3, 0.00832896/step Wall: 14246.3, 0.00832896/step, 17.1357 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42593500 1870.3036 10174.7421 6864.1984 90.9168 -67704.1051 -515.1573 0.0000 0.0000 21840.2231 -27378.8784 308.6352 -49219.1015 -27207.3511 310.2777 301.4168 334.9540 311273.0168 -4.8854 -5.2251 LDB: ============= START OF LOAD BALANCING ============== 14251.9 LDB: ============== END OF LOAD BALANCING =============== 14251.9 LDB: =============== DONE WITH MIGRATION ================ 14251.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14252.2 LDB: Largest compute 754 load 0.039601 is 13.4% of average load 0.294792 LDB: Average compute 0.010174 is 3.5% of average load 0.294792 LDB: TIME 14252.2 LOAD: AVG 0.294792 MAX 0.31696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14252.2 LOAD: AVG 0.294792 MAX 0.31696 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14252.2 LOAD: AVG 0.294792 MAX 0.310668 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14252.2 LDB: =============== DONE WITH MIGRATION ================ 14252.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42594000 383.006 57.9601 53.3958 57.9601 297.461 22.9558 53.3958 22.9558 496.63 GPRESSURE: 42594000 461.176 57.9126 154.001 -96.9738 269.665 153.269 79.3509 -155.154 509.942 PRESSAVG: 42594000 -64.4688 0.666998 9.90465 0.666998 5.2327 16.388 9.90465 16.388 -45.6327 GPRESSAVG: 42594000 -65.7339 -1.27528 10.0612 3.04123 5.31771 15.7049 12.5923 13.7937 -45.8692 TIMING: 42594000 CPU: 14250.5, 0.0083759/step Wall: 14250.5, 0.0083759/step, 17.2311 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42594000 1843.8327 10269.5408 6859.5772 101.4697 -67826.1153 -420.3145 0.0000 0.0000 21867.5005 -27304.5090 309.0207 -49172.0094 -27135.5828 309.6798 392.3657 413.5944 312737.0829 -34.9563 -35.4285 PRESSURE: 42594500 312.949 176.093 285.329 176.093 -76.7195 42.9646 285.329 42.9646 468.702 GPRESSURE: 42594500 258.187 195.173 344.872 116.807 89.8904 -95.1149 220.413 66.9869 325.537 PRESSAVG: 42594500 -40.2138 16.1418 -30.3907 16.1418 47.2504 -27.2913 -30.3907 -27.2913 11.5677 GPRESSAVG: 42594500 -41.3071 17.9609 -32.1008 17.5068 47.1853 -25.9328 -29.7335 -25.1911 11.7269 TIMING: 42594500 CPU: 14254.7, 0.00832218/step Wall: 14254.7, 0.00832218/step, 17.1194 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42594500 1872.7981 10348.5254 6850.1439 90.4968 -67953.1962 -637.5523 0.0000 0.0000 22086.5247 -27342.2597 312.1158 -49428.7843 -27150.1551 311.7355 234.9773 224.5380 310463.7584 6.2014 5.8684 WRITING COORDINATES TO DCD FILE AT STEP 42595000 WRITING COORDINATES TO RESTART FILE AT STEP 42595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42595000 -329.149 65.1875 -48.0575 65.1875 -195.585 -257.516 -48.0575 -257.516 -233.132 GPRESSURE: 42595000 -186.754 -15.5421 130.803 -42.9666 -217.018 -100.673 -22.2818 -158.744 -239.054 PRESSAVG: 42595000 -41.1507 -13.8932 1.67661 -13.8932 -41.1087 -5.23701 1.67661 -5.23701 -14.2334 GPRESSAVG: 42595000 -38.8186 -13.5715 3.39078 -12.7262 -42.4609 -4.24899 0.305511 -5.91006 -13.9432 TIMING: 42595000 CPU: 14259, 0.0086398/step Wall: 14259, 0.0086398/step, 17.7716 hours remaining, 3839.011719 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: 42595000 1812.2353 10243.1204 6881.9417 72.0666 -67513.5001 -818.7982 0.0000 0.0000 22056.7607 -27266.1737 311.6952 -49322.9344 -27088.2989 310.3912 -252.6219 -214.2751 310972.7164 -32.1642 -31.7409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42595000 PRESSURE: 42595500 169.263 -218.749 123.873 -218.749 566.127 -54.6386 123.873 -54.6386 -29.1611 GPRESSURE: 42595500 158.128 -162.908 13.6836 -281.982 612.433 -193.448 -31.1637 -196.803 28.606 PRESSAVG: 42595500 8.5052 -20.7553 -55.1956 -20.7553 42.7901 21.4776 -55.1956 21.4776 1.85379 GPRESSAVG: 42595500 8.00958 -19.5735 -56.8019 -20.2319 43.1701 22.3173 -53.9227 20.3411 2.31191 TIMING: 42595500 CPU: 14263.2, 0.00837106/step Wall: 14263.2, 0.00837106/step, 17.2177 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42595500 1858.7737 10374.8147 6806.2258 77.7229 -67721.5660 -575.0134 0.0000 0.0000 21852.9412 -27326.1011 308.8149 -49179.0423 -27165.2761 310.5948 235.4096 266.3891 311796.5625 17.7164 17.8305 LDB: ============= START OF LOAD BALANCING ============== 14265.4 LDB: ============== END OF LOAD BALANCING =============== 14265.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14265.4 LDB: ============= START OF LOAD BALANCING ============== 14265.7 LDB: Largest compute 754 load 0.039473 is 13.4% of average load 0.295408 LDB: Average compute 0.010183 is 3.4% of average load 0.295408 LDB: TIME 14265.7 LOAD: AVG 0.295408 MAX 0.322531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14265.7 LOAD: AVG 0.295408 MAX 0.322531 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14265.7 LOAD: AVG 0.295408 MAX 0.310943 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14265.7 LDB: =============== DONE WITH MIGRATION ================ 14265.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42596000 -49.9059 -222.088 270.42 -222.088 101.424 112.751 270.42 112.751 -18.7165 GPRESSURE: 42596000 -104.564 -148.071 459.468 -225.361 65.8042 102.818 173.563 280.867 97.8034 PRESSAVG: 42596000 37.2967 -56.5667 -28.9608 -56.5667 4.94055 -14.9911 -28.9608 -14.9911 42.3202 GPRESSAVG: 42596000 38.053 -55.8236 -27.0144 -55.991 3.96494 -14.9189 -29.6861 -14.6621 42.3682 TIMING: 42596000 CPU: 14267.3, 0.00833601/step Wall: 14267.3, 0.00833601/step, 17.1444 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42596000 1837.7881 10318.0082 6847.2382 88.2714 -68017.6050 -595.2826 0.0000 0.0000 21936.5662 -27585.0155 309.9967 -49521.5817 -27405.9935 309.5991 10.9340 19.6812 309494.6188 28.1858 28.1287 PRESSURE: 42596500 -649.701 161.029 -148.846 161.029 627.925 -213.302 -148.846 -213.302 55.4414 GPRESSURE: 42596500 -477.22 81.505 -222.037 170.449 582.528 -119.056 -89.9797 -428.832 -51.4789 PRESSAVG: 42596500 -2.39257 -64.2513 -66.8458 -64.2513 -21.8651 42.0213 -66.8458 42.0213 24.1986 GPRESSAVG: 42596500 -1.86728 -63.859 -67.0514 -64.35 -21.4563 41.8834 -65.4818 42.0468 23.9579 TIMING: 42596500 CPU: 14271.5, 0.0083246/step Wall: 14271.5, 0.0083246/step, 17.1198 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42596500 1849.0411 10224.6015 6877.4866 78.6511 -67631.4377 -718.5998 0.0000 0.0000 21883.9869 -27436.2703 309.2537 -49320.2572 -27262.1110 309.5546 11.2217 17.9430 311562.1465 -0.0197 0.2114 PRESSURE: 42597000 158.224 -297.809 -278.024 -297.809 -88.6653 48.9959 -278.024 48.9959 934.36 GPRESSURE: 42597000 167.233 -292.657 -464.082 -156.477 181.988 -31.4715 -440.28 -68.0568 812.433 PRESSAVG: 42597000 9.2079 -51.788 -71.3478 -51.788 -30.843 66.3761 -71.3478 66.3761 -14.4782 GPRESSAVG: 42597000 9.44483 -51.2064 -69.4295 -52.7638 -30.5309 65.7884 -71.7276 66.4232 -13.8741 TIMING: 42597000 CPU: 14275.7, 0.00836635/step Wall: 14275.7, 0.00836635/step, 17.2045 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42597000 1894.2420 10249.4312 6844.3534 91.9956 -67899.0039 -542.3963 0.0000 0.0000 21874.9659 -27486.4121 309.1262 -49361.3779 -27312.0686 309.1033 334.6396 387.2179 311250.3197 -12.0378 -11.6534 LDB: ============= START OF LOAD BALANCING ============== 14278.8 LDB: ============== END OF LOAD BALANCING =============== 14278.8 LDB: =============== DONE WITH MIGRATION ================ 14278.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14279.1 LDB: Largest compute 952 load 0.042388 is 14.3% of average load 0.295662 LDB: Average compute 0.010222 is 3.5% of average load 0.295662 LDB: TIME 14279.1 LOAD: AVG 0.295662 MAX 0.320513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14279.1 LOAD: AVG 0.295662 MAX 0.320513 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14279.1 LOAD: AVG 0.295662 MAX 0.310661 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14279.1 LDB: =============== DONE WITH MIGRATION ================ 14279.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42597500 415.996 -205.44 -59.389 -205.44 -544.702 -175.713 -59.389 -175.713 135.046 GPRESSURE: 42597500 311.309 19.1531 -6.63104 -126.61 -386.865 -180.166 -132.25 -179.133 168.924 PRESSAVG: 42597500 -66.9453 -28.2498 -4.70436 -28.2498 21.0208 72.5813 -4.70436 72.5813 -36.0103 GPRESSAVG: 42597500 -68.8587 -27.6007 -5.20143 -28.4689 23.0724 73.2027 -3.81435 72.9981 -34.0678 TIMING: 42597500 CPU: 14279.9, 0.00836189/step Wall: 14279.9, 0.00836189/step, 17.1941 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42597500 1903.2368 10459.4955 6814.1011 79.8066 -67859.6676 -540.7403 0.0000 0.0000 21914.8696 -27228.8984 309.6901 -49143.7680 -27056.7055 310.9757 2.1134 31.1226 311814.3849 -27.3116 -26.6180 PRESSURE: 42598000 -179.625 -111.265 155.723 -111.265 715.742 170.32 155.723 170.32 2.4005 GPRESSURE: 42598000 -105.087 -111.204 32.6345 -90.1019 708.154 104.167 377.704 94.639 -22.5156 PRESSAVG: 42598000 -24.7801 33.1287 -4.75233 33.1287 34.5482 -2.11093 -4.75233 -2.11093 11.4085 GPRESSAVG: 42598000 -23.5377 31.127 -4.18652 34.4909 35.9073 -1.98555 -8.26641 -2.56067 9.82127 TIMING: 42598000 CPU: 14284.1, 0.00838027/step Wall: 14284.1, 0.00838027/step, 17.2308 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42598000 1877.7343 10223.8207 6858.1118 71.1996 -67700.0949 -636.9321 0.0000 0.0000 22171.1521 -27135.0085 313.3117 -49306.1606 -26956.9289 311.2570 179.5057 193.5170 311050.7744 7.0589 7.3969 PRESSURE: 42598500 -71.2648 -46.8766 -116.082 -46.8766 -460.166 -91.0841 -116.082 -91.0841 -604.789 GPRESSURE: 42598500 -68.2399 -75.3922 -57.3399 -2.60095 -345.774 -80.8724 -71.4513 -404.137 -705.62 PRESSAVG: 42598500 22.413 -10.3652 -35.3293 -10.3652 15.63 -26.3512 -35.3293 -26.3512 25.6258 GPRESSAVG: 42598500 22.2975 -10.6281 -37.4765 -11.7126 14.2613 -28.7903 -35.9211 -27.5206 24.3735 TIMING: 42598500 CPU: 14288.2, 0.00834662/step Wall: 14288.2, 0.00834662/step, 17.1604 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42598500 1873.4845 10333.3280 6809.7889 76.1990 -67869.8859 -611.8015 0.0000 0.0000 21965.6528 -27423.2343 310.4077 -49388.8871 -27257.8376 310.0637 -378.7400 -373.2111 310784.0023 21.2229 20.3108 LDB: ============= START OF LOAD BALANCING ============== 14292.1 LDB: ============== END OF LOAD BALANCING =============== 14292.1 LDB: =============== DONE WITH MIGRATION ================ 14292.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14292.5 LDB: Largest compute 138 load 0.037993 is 12.8% of average load 0.295890 LDB: Average compute 0.010212 is 3.5% of average load 0.295890 LDB: TIME 14292.5 LOAD: AVG 0.29589 MAX 0.319644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14292.5 LOAD: AVG 0.29589 MAX 0.319644 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14292.5 LOAD: AVG 0.29589 MAX 0.311684 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14292.5 LDB: =============== DONE WITH MIGRATION ================ 14292.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42599000 279.808 340.986 355.734 340.986 176.281 -132.207 355.734 -132.207 500.475 GPRESSURE: 42599000 459.599 248.236 346.337 331.888 24.589 -181.437 346.641 15.1138 579.337 PRESSAVG: 42599000 -15.475 -60.2646 -17.9627 -60.2646 11.5842 31.0443 -17.9627 31.0443 -24.6209 GPRESSAVG: 42599000 -16.1789 -60.3955 -14.8538 -60.5879 10.7231 31.9203 -18.46 32.8421 -23.7173 TIMING: 42599000 CPU: 14292.4, 0.00836376/step Wall: 14292.4, 0.00836376/step, 17.1945 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42599000 1788.7974 10271.7158 6803.3888 80.0574 -67891.4496 -498.6982 0.0000 0.0000 21919.9873 -27526.2011 309.7624 -49446.1884 -27358.2490 309.0988 318.8546 354.5081 311004.1637 -9.5039 -9.7244 PRESSURE: 42599500 84.2186 99.0066 213.863 99.0066 -256.116 -18.4977 213.863 -18.4977 13.2239 GPRESSURE: 42599500 76.1459 37.4049 291.201 299.971 -119.83 71.226 291.154 130.627 -117.208 PRESSAVG: 42599500 26.9722 22.3655 20.8162 22.3655 16.7377 15.1001 20.8162 15.1001 34.5129 GPRESSAVG: 42599500 27.0862 24.2505 22.2523 23.2852 17.7835 15.3059 20.2128 15.4888 34.7332 TIMING: 42599500 CPU: 14296.6, 0.00834265/step Wall: 14296.6, 0.00834265/step, 17.1499 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42599500 1857.7408 10305.1899 6832.3885 71.5500 -67830.7726 -632.6262 0.0000 0.0000 21835.8815 -27560.6481 308.5739 -49396.5296 -27398.5341 309.1488 -52.8913 -53.6307 311485.3554 26.0743 26.5343 WRITING COORDINATES TO DCD FILE AT STEP 42600000 WRITING COORDINATES TO RESTART FILE AT STEP 42600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42600000 391.702 2.84969 -223.211 2.84969 712.005 -296.204 -223.211 -296.204 447.757 GPRESSURE: 42600000 426.683 34.995 -396.156 -38.1319 694.117 -121.264 -176.564 -324.258 432.899 PRESSAVG: 42600000 -3.83015 27.3723 -35.9543 27.3723 -1.92905 -54.8641 -35.9543 -54.8641 18.1621 GPRESSAVG: 42600000 -5.51829 27.9604 -35.522 27.8548 -2.45401 -55.4341 -33.8461 -57.5218 19.0529 TIMING: 42600000 CPU: 14300.8, 0.00838445/step Wall: 14300.8, 0.00838445/step, 17.2347 hours remaining, 3839.011719 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: 42600000 1842.5696 10325.2001 6812.0786 77.7115 -67964.5707 -444.7003 0.0000 0.0000 21963.9705 -27387.7406 310.3840 -49351.7111 -27220.9820 308.8877 517.1547 517.8995 311899.6217 4.1343 3.6935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42600000 LDB: ============= START OF LOAD BALANCING ============== 14305.6 LDB: ============== END OF LOAD BALANCING =============== 14305.6 LDB: =============== DONE WITH MIGRATION ================ 14305.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14306 LDB: Largest compute 134 load 0.038942 is 13.1% of average load 0.296459 LDB: Average compute 0.010233 is 3.5% of average load 0.296459 LDB: TIME 14306 LOAD: AVG 0.296459 MAX 0.318296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14306 LOAD: AVG 0.296459 MAX 0.318296 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14306 LOAD: AVG 0.296459 MAX 0.312668 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14306 LDB: =============== DONE WITH MIGRATION ================ 14306 Info: useSync: 1 useProxySync: 0 PRESSURE: 42600500 -373.893 178.054 -116.492 178.054 -601.827 -260.046 -116.492 -260.046 -684.882 GPRESSURE: 42600500 -439.248 357.589 -58.2116 257.115 -500.277 -320.801 -313.238 -139.975 -617.115 PRESSAVG: 42600500 -4.37793 46.3519 -59.413 46.3519 5.86795 12.5104 -59.413 12.5104 -6.49935 GPRESSAVG: 42600500 -3.03271 45.3906 -59.1712 48.4568 5.37532 13.4321 -58.5154 12.2689 -6.90892 TIMING: 42600500 CPU: 14305.1, 0.00859687/step Wall: 14305.1, 0.00859687/step, 17.6701 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42600500 1841.5988 10250.3600 6861.7335 92.1568 -67418.6441 -995.7267 0.0000 0.0000 21980.4848 -27388.0368 310.6173 -49368.5216 -27215.3226 309.5288 -553.5340 -518.8800 311542.9984 -1.6698 -1.5221 PRESSURE: 42601000 221.891 179.927 93.6705 179.927 285.46 -92.9327 93.6705 -92.9327 -6.03994 GPRESSURE: 42601000 226.047 210.966 -45.1618 147.071 337.952 -11.8161 239.013 -154.935 48.0763 PRESSAVG: 42601000 4.72395 -16.3963 -44.837 -16.3963 -1.96684 34.0799 -44.837 34.0799 -5.85342 GPRESSAVG: 42601000 3.24236 -16.9449 -45.9587 -16.1502 -1.64097 35.2327 -46.1918 33.1927 -5.12914 TIMING: 42601000 CPU: 14309.2, 0.00831863/step Wall: 14309.2, 0.00831863/step, 17.0971 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42601000 1811.7301 10484.7387 6878.9690 81.5499 -67695.7693 -758.5189 0.0000 0.0000 22123.8763 -27073.4241 312.6437 -49197.3004 -26906.8164 310.6910 167.1037 204.0252 311998.7954 -1.0321 -1.1759 PRESSURE: 42601500 193.32 4.48858 101.127 4.48858 -152.855 24.9025 101.127 24.9025 -652.198 GPRESSURE: 42601500 234.92 -25.1535 252.594 -21.9647 -240.749 23.3407 -92.8176 108.736 -541.437 PRESSAVG: 42601500 6.28417 -57.5399 49.9747 -57.5399 31.5363 -25.6747 49.9747 -25.6747 6.66975 GPRESSAVG: 42601500 5.81303 -58.5624 49.2715 -57.6806 30.3621 -26.6371 51.16 -25.5046 7.99046 TIMING: 42601500 CPU: 14313.4, 0.00838218/step Wall: 14313.4, 0.00838218/step, 17.2265 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42601500 1840.1568 10341.5928 6774.3655 79.1048 -67601.7241 -660.6762 0.0000 0.0000 22043.6633 -27183.5171 311.5101 -49227.1804 -27013.6966 311.2666 -203.9110 -182.4218 310377.0278 14.8301 14.7218 LDB: ============= START OF LOAD BALANCING ============== 14319 LDB: ============== END OF LOAD BALANCING =============== 14319 LDB: =============== DONE WITH MIGRATION ================ 14319 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14319.4 LDB: Largest compute 1092 load 0.039493 is 13.3% of average load 0.297247 LDB: Average compute 0.010259 is 3.5% of average load 0.297247 LDB: TIME 14319.4 LOAD: AVG 0.297247 MAX 0.32227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14319.4 LOAD: AVG 0.297247 MAX 0.32227 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14319.4 LOAD: AVG 0.297247 MAX 0.313393 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14319.4 LDB: =============== DONE WITH MIGRATION ================ 14319.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42602000 -348.411 -20.991 -534.399 -20.991 -503.179 -7.89947 -534.399 -7.89947 -207.668 GPRESSURE: 42602000 -342.864 49.2117 -326.218 -121.703 -474.737 92.1752 -589.464 -302.394 -95.8145 PRESSAVG: 42602000 -53.3477 -47.032 31.2917 -47.032 -0.507756 6.32239 31.2917 6.32239 -10.6317 GPRESSAVG: 42602000 -54.5949 -45.2993 30.7379 -47.0398 -1.4808 9.21572 29.4011 6.37332 -8.88752 TIMING: 42602000 CPU: 14317.6, 0.00842013/step Wall: 14317.6, 0.00842013/step, 17.3034 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42602000 1924.5458 10434.8922 6906.2362 83.8069 -67830.6707 -621.9986 0.0000 0.0000 21939.1610 -27164.0271 310.0334 -49103.1881 -26987.8157 311.6358 -353.0859 -304.4719 309407.3844 -21.4957 -21.6544 PRESSURE: 42602500 343.462 -171.612 299.399 -171.612 344.155 474.157 299.399 474.157 -372.278 GPRESSURE: 42602500 205.017 -292.804 94.6481 -97.3951 346.022 326.501 338.293 378.237 -212.34 PRESSAVG: 42602500 15.3555 -35.1347 59.3234 -35.1347 36.6894 9.48069 59.3234 9.48069 -16.2908 GPRESSAVG: 42602500 15.0595 -34.7718 58.5511 -35.6293 39.065 8.03327 60.4681 9.33236 -18.0502 TIMING: 42602500 CPU: 14321.8, 0.00841604/step Wall: 14321.8, 0.00841604/step, 17.2938 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42602500 1851.7159 10296.2504 6886.2607 84.8523 -67698.3737 -712.6735 0.0000 0.0000 21980.8804 -27311.0874 310.6229 -49291.9678 -27133.3440 310.6742 105.1130 112.8997 309355.4916 11.9180 12.0248 PRESSURE: 42603000 -53.1421 1.76693 157.907 1.76693 -318.733 -7.81349 157.907 -7.81349 184.574 GPRESSURE: 42603000 70.7174 28.5919 -11.7996 -279.216 -368.418 189.764 -28.4841 -127.303 172.607 PRESSAVG: 42603000 6.44099 -91.4353 41.3078 -91.4353 -46.4952 104.588 41.3078 104.588 8.22292 GPRESSAVG: 42603000 6.88007 -90.0142 41.0685 -90.447 -45.8862 104.006 40.8233 102.109 7.06329 TIMING: 42603000 CPU: 14326, 0.00838294/step Wall: 14326, 0.00838294/step, 17.2246 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42603000 1834.5977 10393.0959 6812.8512 80.2766 -67741.7588 -647.7224 0.0000 0.0000 22059.2064 -27209.4533 311.7298 -49268.6597 -27045.6989 311.0615 -62.4337 -41.6978 311534.5729 -10.6104 -10.6476 PRESSURE: 42603500 508.016 72.0232 -392.742 72.0232 212.59 -392.534 -392.742 -392.534 -205.079 GPRESSURE: 42603500 377.096 31.7923 -360.221 -158.981 209.929 -423.33 -362.893 -390.384 -53.6855 PRESSAVG: 42603500 -57.6145 19.5772 -18.9021 19.5772 63.0194 42.8965 -18.9021 42.8965 8.95134 GPRESSAVG: 42603500 -59.0915 17.4969 -18.3424 18.112 62.6167 44.5788 -16.1133 41.0408 9.62126 TIMING: 42603500 CPU: 14330.2, 0.0083719/step Wall: 14330.2, 0.0083719/step, 17.2008 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42603500 1832.4153 10324.1398 6793.9256 78.7282 -67686.8162 -600.0657 0.0000 0.0000 22006.4199 -27251.2531 310.9838 -49257.6730 -27081.2139 310.3287 171.8423 177.7798 310954.3441 4.7854 4.3822 LDB: ============= START OF LOAD BALANCING ============== 14332.5 LDB: ============== END OF LOAD BALANCING =============== 14332.5 LDB: =============== DONE WITH MIGRATION ================ 14332.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14332.8 LDB: Largest compute 134 load 0.040664 is 13.8% of average load 0.295681 LDB: Average compute 0.010211 is 3.5% of average load 0.295681 LDB: TIME 14332.8 LOAD: AVG 0.295681 MAX 0.333675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14332.8 LOAD: AVG 0.295681 MAX 0.333675 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14332.8 LOAD: AVG 0.295681 MAX 0.311609 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14332.8 LDB: =============== DONE WITH MIGRATION ================ 14332.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42604000 223.936 -216.806 366.393 -216.806 181.799 -372.022 366.393 -372.022 114.218 GPRESSURE: 42604000 334.73 -177.709 352.352 -172.715 54.1106 -453.981 447.3 -214.239 111.216 PRESSAVG: 42604000 -30.006 31.2315 12.6892 31.2315 75.8771 -6.94607 12.6892 -6.94607 -28.1365 GPRESSAVG: 42604000 -31.0924 33.5928 10.7441 32.7451 75.7519 -6.32467 12.2405 -8.27236 -28.468 TIMING: 42604000 CPU: 14334.4, 0.00832262/step Wall: 14334.4, 0.00832262/step, 17.0984 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42604000 1871.2335 10352.9948 6815.3568 86.4811 -67607.3330 -759.2788 0.0000 0.0000 21867.9977 -27372.5477 309.0277 -49240.5454 -27208.2678 309.5432 173.3174 166.6856 312195.3262 5.9115 5.3972 PRESSURE: 42604500 85.8695 296.788 195.476 296.788 -518.936 -99.7914 195.476 -99.7914 -284.072 GPRESSURE: 42604500 21.194 -44.3256 187.941 280.572 -352.014 -268.519 53.2548 73.1548 -318.758 PRESSAVG: 42604500 10.0118 27.0245 -9.32058 27.0245 -52.6932 73.7304 -9.32058 73.7304 9.22559 GPRESSAVG: 42604500 12.0455 26.4521 -9.40724 25.8384 -53.4983 74.4716 -9.28027 72.1631 7.57084 TIMING: 42604500 CPU: 14338.5, 0.00829824/step Wall: 14338.5, 0.00829824/step, 17.0471 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42604500 1906.2239 10363.2589 6851.7056 71.6590 -67951.7325 -492.4320 0.0000 0.0000 22003.3356 -27247.9816 310.9402 -49251.3172 -27065.2184 310.1232 -239.0463 -216.5259 311078.3258 -11.1519 -11.2940 WRITING COORDINATES TO DCD FILE AT STEP 42605000 WRITING COORDINATES TO RESTART FILE AT STEP 42605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42605000 -648.025 204.425 126.105 204.425 -598.165 450.708 126.105 450.708 -145.051 GPRESSURE: 42605000 -593.751 108.025 132.882 213.895 -463.559 379.743 152.659 424.731 -259.394 PRESSAVG: 42605000 35.4908 3.00257 8.36248 3.00257 -28.5379 56.707 8.36248 56.707 -7.77752 GPRESSAVG: 42605000 37.8352 3.90369 8.2117 5.14582 -29.6191 57.8172 7.72326 54.7614 -6.03229 TIMING: 42605000 CPU: 14342.7, 0.00839608/step Wall: 14342.7, 0.00839608/step, 17.2469 hours remaining, 3839.011719 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: 42605000 1858.2618 10574.6770 6899.4440 76.9998 -67951.5215 -647.8881 0.0000 0.0000 21919.8644 -27270.1626 309.7607 -49190.0270 -27093.3432 310.7131 -463.7470 -438.9015 311670.1330 -0.2749 0.7279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42605000 LDB: ============= START OF LOAD BALANCING ============== 14345.8 LDB: ============== END OF LOAD BALANCING =============== 14345.8 LDB: =============== DONE WITH MIGRATION ================ 14345.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14346.1 LDB: Largest compute 754 load 0.040270 is 13.6% of average load 0.296836 LDB: Average compute 0.010236 is 3.4% of average load 0.296836 LDB: TIME 14346.1 LOAD: AVG 0.296836 MAX 0.317616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14346.1 LOAD: AVG 0.296836 MAX 0.317616 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14346.1 LOAD: AVG 0.296836 MAX 0.312277 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14346.1 LDB: =============== DONE WITH MIGRATION ================ 14346.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42605500 -316.091 42.1084 -205.255 42.1084 -370.094 148.878 -205.255 148.878 -395.963 GPRESSURE: 42605500 -226.371 75.8425 -109.098 -79.5378 -297.098 11.5506 -177.204 178.047 -383.822 PRESSAVG: 42605500 0.478672 -16.2987 -21.9668 -16.2987 -12.6972 53.4736 -21.9668 53.4736 11.9577 GPRESSAVG: 42605500 1.43152 -15.3794 -22.9894 -16.2074 -13.5337 51.947 -21.6001 53.097 13.9387 TIMING: 42605500 CPU: 14346.9, 0.00838607/step Wall: 14346.9, 0.00838607/step, 17.2252 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42605500 1912.5819 10402.6568 6817.8674 77.5582 -67865.8108 -796.0009 0.0000 0.0000 21818.4551 -27632.6923 308.3276 -49451.1474 -27459.1173 310.0918 -360.7160 -302.4304 309858.6446 -0.0869 0.6122 PRESSURE: 42606000 569.072 115.761 -334.049 115.761 -344.848 88.4642 -334.049 88.4642 147.034 GPRESSURE: 42606000 640.302 80.0597 -311.518 43.5693 -397.215 -62.7982 -273.246 123.812 235.065 PRESSAVG: 42606000 61.9108 -5.19268 -25.848 -5.19268 -26.659 22.31 -25.848 22.31 18.4978 GPRESSAVG: 42606000 63.3057 -5.31714 -26.2694 -5.33507 -25.1453 23.3376 -25.7414 24.2025 16.92 TIMING: 42606000 CPU: 14351.2, 0.00846026/step Wall: 14351.2, 0.00846026/step, 17.3764 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42606000 1855.3035 10487.9978 6839.9768 81.3320 -67852.1987 -615.8255 0.0000 0.0000 21704.8886 -27498.5255 306.7227 -49203.4141 -27330.8748 309.3281 123.7524 159.3840 311165.8664 17.9165 18.3601 PRESSURE: 42606500 -146.816 -61.4894 247.633 -61.4894 -273.23 268.708 247.633 268.708 -422.768 GPRESSURE: 42606500 -108.577 -70.3863 146.983 159.851 -247.594 166.037 116.192 220.976 -394.025 PRESSAVG: 42606500 16.183 45.6657 29.3026 45.6657 7.51011 -19.5604 29.3026 -19.5604 14.8753 GPRESSAVG: 42606500 17.2962 46.8331 27.5566 45.8775 5.59848 -20.4035 28.2826 -20.843 16.0787 TIMING: 42606500 CPU: 14355.4, 0.00842802/step Wall: 14355.4, 0.00842802/step, 17.3091 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42606500 1857.7971 10413.8245 6892.5555 72.9414 -67603.5294 -605.5323 0.0000 0.0000 21843.8710 -27128.0720 308.6868 -48971.9431 -26957.7312 309.9651 -280.9380 -250.0654 313208.4067 12.8562 12.9911 LDB: ============= START OF LOAD BALANCING ============== 14359.3 LDB: ============== END OF LOAD BALANCING =============== 14359.3 LDB: =============== DONE WITH MIGRATION ================ 14359.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14359.6 LDB: Largest compute 754 load 0.039969 is 13.6% of average load 0.294909 LDB: Average compute 0.010160 is 3.4% of average load 0.294909 LDB: TIME 14359.6 LOAD: AVG 0.294909 MAX 0.312796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14359.6 LOAD: AVG 0.294909 MAX 0.312796 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14359.6 LOAD: AVG 0.294909 MAX 0.310775 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14359.6 LDB: =============== DONE WITH MIGRATION ================ 14359.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42607000 130.258 208.191 169.835 208.191 -302.172 53.2283 169.835 53.2283 122.458 GPRESSURE: 42607000 97.9642 114.088 177.063 195.792 -161.882 -135.923 165.008 -62.8048 94.4835 PRESSAVG: 42607000 -24.2778 41.1754 -51.6141 41.1754 -71.8881 20.34 -51.6141 20.34 42.9121 GPRESSAVG: 42607000 -26.0839 41.0716 -48.6544 38.6877 -72.0885 21.5125 -50.815 20.2614 42.7764 TIMING: 42607000 CPU: 14359.6, 0.00837669/step Wall: 14359.6, 0.00837669/step, 17.2025 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42607000 1837.8129 10414.7524 6825.4163 83.0561 -67411.4107 -788.0855 0.0000 0.0000 21930.5959 -27107.8626 309.9123 -49038.4585 -26928.9520 311.3117 -16.4855 10.1886 312306.8424 -17.7513 -18.4654 PRESSURE: 42607500 -18.0726 538.131 -59.5923 538.131 -171.931 -82.0625 -59.5923 -82.0625 333.701 GPRESSURE: 42607500 30.2094 501.813 -104.969 448.253 13.893 -60.9009 -70.6478 -318.398 236.425 PRESSAVG: 42607500 -49.171 -36.8243 -75.7923 -36.8243 7.51253 -14.0598 -75.7923 -14.0598 -23.7572 GPRESSAVG: 42607500 -49.3508 -37.1388 -76.301 -35.9821 6.82681 -14.6033 -76.7151 -15.7155 -23.101 TIMING: 42607500 CPU: 14363.7, 0.00831665/step Wall: 14363.7, 0.00831665/step, 17.078 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42607500 1835.0515 10405.8078 6888.0912 76.4375 -67512.8965 -659.1048 0.0000 0.0000 22062.8477 -26903.7656 311.7812 -48966.6133 -26740.7599 311.2570 47.8991 93.5090 311086.3727 -21.8052 -21.8750 PRESSURE: 42608000 76.8168 -377.542 -80.2593 -377.542 -139.902 333.509 -80.2593 333.509 -211.612 GPRESSURE: 42608000 106.412 -177.584 23.3053 -346.451 -240.216 231.587 -170.278 211.069 -52.9351 PRESSAVG: 42608000 -14.5461 5.28016 44.0236 5.28016 11.1578 -3.12877 44.0236 -3.12877 -13.0076 GPRESSAVG: 42608000 -16.1326 6.34984 43.7346 6.42915 10.7931 -2.00295 45.6451 -3.39943 -14.1671 TIMING: 42608000 CPU: 14367.9, 0.00829208/step Wall: 14367.9, 0.00829208/step, 17.0264 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42608000 1855.9587 10373.6786 6836.2220 80.9342 -67664.2908 -727.3341 0.0000 0.0000 22189.9798 -27054.8516 313.5778 -49244.8314 -26891.6636 311.1380 -91.5659 -62.2465 311260.3608 -5.4653 -6.5022 LDB: ============= START OF LOAD BALANCING ============== 14372.6 LDB: ============== END OF LOAD BALANCING =============== 14372.6 LDB: =============== DONE WITH MIGRATION ================ 14372.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14373 LDB: Largest compute 754 load 0.039487 is 13.4% of average load 0.295425 LDB: Average compute 0.010223 is 3.5% of average load 0.295425 LDB: TIME 14373 LOAD: AVG 0.295425 MAX 0.322629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14373 LOAD: AVG 0.295425 MAX 0.322629 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14373 LOAD: AVG 0.295425 MAX 0.310578 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14373 LDB: =============== DONE WITH MIGRATION ================ 14373 Info: useSync: 1 useProxySync: 0 PRESSURE: 42608500 -263.429 126.325 127.313 126.325 -93.348 -53.6493 127.313 -53.6493 251.219 GPRESSURE: 42608500 -263.375 110.124 -66.8035 130.615 62.6107 -98.6877 136.875 -275.046 193.948 PRESSAVG: 42608500 38.792 -8.36015 -11.3939 -8.36015 -44.3254 -37.0989 -11.3939 -37.0989 -9.81165 GPRESSAVG: 42608500 37.5072 -7.67846 -12.4435 -6.98254 -43.4363 -36.3625 -13.9842 -37.3266 -10.2516 TIMING: 42608500 CPU: 14372.1, 0.00841982/step Wall: 14372.1, 0.00841982/step, 17.2875 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42608500 1795.9108 10289.9670 6860.7990 78.8585 -68114.8007 -418.2590 0.0000 0.0000 21995.0179 -27512.5064 310.8227 -49507.5244 -27335.1148 310.7082 -35.1860 -2.2718 310514.3516 -5.1150 -5.3936 PRESSURE: 42609000 -432.672 -201.316 367.327 -201.316 41.7382 -425.698 367.327 -425.698 -563.147 GPRESSURE: 42609000 -370.759 -308.009 315.308 -266.42 67.6682 -177.947 273.001 -445.358 -536.749 PRESSAVG: 42609000 13.9636 18.225 47.0367 18.225 -34.6957 31.7578 47.0367 31.7578 -14.6828 GPRESSAVG: 42609000 14.1827 16.6876 45.7192 18.8867 -35.9972 33.1184 50.3004 32.0543 -15.7302 TIMING: 42609000 CPU: 14376.3, 0.00839525/step Wall: 14376.3, 0.00839525/step, 17.2359 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42609000 1843.2328 10400.4461 6879.5616 71.7585 -67629.2930 -781.8946 0.0000 0.0000 22030.2781 -27185.9104 311.3210 -49216.1885 -27012.6099 310.5359 -318.0269 -279.9467 310601.6979 -11.8050 -12.5149 PRESSURE: 42609500 343.48 -134.464 219.451 -134.464 -60.0742 -73.63 219.451 -73.63 -225.277 GPRESSURE: 42609500 260.635 -306.716 100.185 3.72868 -181.512 -168.268 37.411 79.8285 -32.966 PRESSAVG: 42609500 -66.7294 -60.0714 22.7613 -60.0714 41.2331 12.3581 22.7613 12.3581 -0.0350183 GPRESSAVG: 42609500 -67.513 -59.4332 23.0598 -59.7248 42.4046 13.6759 21.1863 12.4441 -0.678815 TIMING: 42609500 CPU: 14380.5, 0.00840179/step Wall: 14380.5, 0.00840179/step, 17.2482 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42609500 1857.5656 10404.9129 6848.7698 90.0306 -68309.6278 -452.6681 0.0000 0.0000 21946.6131 -27614.4039 310.1387 -49561.0170 -27437.4416 310.1808 19.3763 15.3856 310011.5323 -8.5105 -8.5957 LDB: ============= START OF LOAD BALANCING ============== 14386.1 LDB: ============== END OF LOAD BALANCING =============== 14386.1 LDB: =============== DONE WITH MIGRATION ================ 14386.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14386.4 LDB: Largest compute 2960 load 0.040395 is 13.6% of average load 0.296147 LDB: Average compute 0.010235 is 3.5% of average load 0.296147 LDB: TIME 14386.4 LOAD: AVG 0.296147 MAX 0.321154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14386.4 LOAD: AVG 0.296147 MAX 0.321154 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14386.4 LOAD: AVG 0.296147 MAX 0.312257 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14386.4 LDB: =============== DONE WITH MIGRATION ================ 14386.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42610000 WRITING COORDINATES TO RESTART FILE AT STEP 42610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42610000 -319.099 -188.665 -280.685 -188.665 -2.1424 48.9007 -280.685 48.9007 -931.729 GPRESSURE: 42610000 -360.326 -283.823 -266.344 -247.044 -1.66764 11.0905 -223.048 185.087 -805.358 PRESSAVG: 42610000 -31.916 16.6552 12.0373 16.6552 -75.9015 -6.36142 12.0373 -6.36142 23.6564 GPRESSAVG: 42610000 -30.5429 15.303 13.4061 17.1858 -74.7337 -4.42333 13.9149 -6.50586 22.3162 TIMING: 42610000 CPU: 14384.7, 0.00847104/step Wall: 14384.7, 0.00847104/step, 17.3892 hours remaining, 3839.011719 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: 42610000 1851.4201 10241.7855 6782.8576 66.0025 -67981.0204 -672.5976 0.0000 0.0000 21932.2156 -27779.3367 309.9352 -49711.5524 -27611.5144 307.9880 -417.6569 -389.1174 310229.9178 -28.0537 -27.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42610000 PRESSURE: 42610500 -227.68 -744.968 77.3443 -744.968 464.998 110.619 77.3443 110.619 77.8078 GPRESSURE: 42610500 -119.198 -670.891 125.441 -747.192 538.597 285.312 -43.6623 64.1943 -45.2075 PRESSAVG: 42610500 -40.0927 7.00555 -59.6818 7.00555 62.8463 -17.812 -59.6818 -17.812 -4.9839 GPRESSAVG: 42610500 -39.9173 7.57443 -59.6784 6.74495 62.4056 -17.5502 -57.8339 -16.6275 -6.84882 TIMING: 42610500 CPU: 14388.9, 0.00842208/step Wall: 14388.9, 0.00842208/step, 17.2875 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42610500 1907.3530 10294.7652 6853.3959 91.1111 -67991.7242 -634.2074 0.0000 0.0000 21795.8459 -27683.4605 308.0081 -49479.3064 -27514.1815 309.0775 105.0420 124.7307 309936.7122 5.9233 5.2131 PRESSURE: 42611000 320.983 110.528 -58.5916 110.528 51.3362 234.861 -58.5916 234.861 -301.261 GPRESSURE: 42611000 162.684 222.704 -188.914 121.945 267.975 328.291 -49.2933 -92.2228 -235.885 PRESSAVG: 42611000 -63.9048 20.1304 -71.8567 20.1304 16.6685 17.2178 -71.8567 17.2178 -17.6877 GPRESSAVG: 42611000 -65.5622 19.8576 -73.1485 22.726 16.8419 17.5564 -71.1844 16.6898 -14.8997 TIMING: 42611000 CPU: 14393.1, 0.00842173/step Wall: 14393.1, 0.00842173/step, 17.2856 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42611000 1852.7256 10301.7723 6837.4272 83.2152 -67638.6849 -748.4295 0.0000 0.0000 22100.9509 -27211.0233 312.3197 -49311.9741 -27036.7519 310.2719 23.6859 64.9250 310126.6062 -21.6414 -21.2066 PRESSURE: 42611500 -24.8219 199.236 -61.0853 199.236 -308.85 -214.648 -61.0853 -214.648 64.4572 GPRESSURE: 42611500 -18.3191 279.04 -164.503 224.986 -156.207 -264.083 -105.004 -158.123 24.2542 PRESSAVG: 42611500 -15.8691 28.6937 -4.69591 28.6937 25.064 10.0955 -4.69591 10.0955 -15.9075 GPRESSAVG: 42611500 -15.9803 31.8043 -3.88828 28.436 23.9532 6.6284 -5.49224 12.1862 -16.136 TIMING: 42611500 CPU: 14397.3, 0.00837519/step Wall: 14397.3, 0.00837519/step, 17.1889 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42611500 1872.5831 10387.3845 6823.6994 86.7510 -67712.6385 -669.3913 0.0000 0.0000 21955.1799 -27256.4319 310.2597 -49211.6118 -27091.4506 310.7602 -89.7383 -50.0908 311264.1397 -2.2376 -2.7210 LDB: ============= START OF LOAD BALANCING ============== 14399.5 LDB: ============== END OF LOAD BALANCING =============== 14399.5 LDB: =============== DONE WITH MIGRATION ================ 14399.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14399.9 LDB: Largest compute 754 load 0.041194 is 14.0% of average load 0.295222 LDB: Average compute 0.010182 is 3.4% of average load 0.295222 LDB: TIME 14399.9 LOAD: AVG 0.295222 MAX 0.319031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14399.9 LOAD: AVG 0.295222 MAX 0.319031 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14399.9 LOAD: AVG 0.295222 MAX 0.310583 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14399.9 LDB: =============== DONE WITH MIGRATION ================ 14399.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42612000 278.883 78.2961 348.457 78.2961 461.975 -605.814 348.457 -605.814 302.079 GPRESSURE: 42612000 324.339 44.2513 418.022 -68.4402 551.16 -342.701 134.585 -349.194 282.411 PRESSAVG: 42612000 22.8111 47.5495 -23.6104 47.5495 -20.929 -56.8809 -23.6104 -56.8809 -13.5078 GPRESSAVG: 42612000 21.742 48.4019 -22.767 49.2049 -20.469 -56.7506 -25.5806 -58.63 -12.212 TIMING: 42612000 CPU: 14401.5, 0.00835294/step Wall: 14401.5, 0.00835294/step, 17.1421 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42612000 1848.3371 10345.8487 6785.9539 82.6495 -67710.8516 -669.4173 0.0000 0.0000 21855.1177 -27462.3618 308.8457 -49317.4795 -27291.8960 310.5519 347.6456 385.9699 310234.4435 -3.8753 -3.6463 PRESSURE: 42612500 383.824 230.488 -286.865 230.488 -551.311 -32.305 -286.865 -32.305 -8.16319 GPRESSURE: 42612500 381.107 314.648 -124.779 412.703 -365.602 -128.539 -406.262 128.904 -125.219 PRESSAVG: 42612500 49.6966 25.5102 -29.08 25.5102 -50.9986 -34.9331 -29.08 -34.9331 -6.40424 GPRESSAVG: 42612500 47.2149 25.0546 -29.4231 26.6272 -46.9661 -35.0297 -29.8398 -34.7363 -6.87014 TIMING: 42612500 CPU: 14405.7, 0.00842043/step Wall: 14405.7, 0.00842043/step, 17.2794 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42612500 1880.8745 10406.9950 6761.9998 83.8572 -67809.8716 -651.3208 0.0000 0.0000 21788.5007 -27538.9652 307.9043 -49327.4659 -27375.8471 309.7223 -58.5502 -36.5715 310386.7588 -2.5687 -2.2071 PRESSURE: 42613000 527.102 228.811 -268.855 228.811 384.226 452.753 -268.855 452.753 163.392 GPRESSURE: 42613000 505.52 145.764 -231.355 72.4739 327.227 330.701 -308.387 515.565 219.092 PRESSAVG: 42613000 13.2492 22.1917 6.76324 22.1917 -54.3788 11.4815 6.76324 11.4815 17.1768 GPRESSAVG: 42613000 14.4912 23.2705 7.99726 21.3776 -55.8686 12.6959 8.82221 14.2755 18.0946 TIMING: 42613000 CPU: 14409.9, 0.00841104/step Wall: 14409.9, 0.00841104/step, 17.259 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42613000 1838.4552 10472.5454 6855.5202 77.7117 -68063.2882 -629.3548 0.0000 0.0000 21929.9377 -27518.4727 309.9030 -49448.4104 -27349.8507 308.2791 358.2400 350.6132 311216.5587 -7.9843 -7.7609 LDB: ============= START OF LOAD BALANCING ============== 14413 LDB: ============== END OF LOAD BALANCING =============== 14413 LDB: =============== DONE WITH MIGRATION ================ 14413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14413.3 LDB: Largest compute 754 load 0.039774 is 13.4% of average load 0.296442 LDB: Average compute 0.010245 is 3.5% of average load 0.296442 LDB: TIME 14413.3 LOAD: AVG 0.296442 MAX 0.317571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14413.3 LOAD: AVG 0.296442 MAX 0.317571 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14413.3 LOAD: AVG 0.296442 MAX 0.312492 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14413.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14413.3 PRESSURE: 42613500 -247.142 -226.5 242.654 -226.5 886.592 -66.1587 242.654 -66.1587 362.806 GPRESSURE: 42613500 -153.023 -188.269 191.524 40.883 933.876 -187.78 101.817 47.7742 346.316 PRESSAVG: 42613500 11.484 38.6567 41.9114 38.6567 8.96383 46.3807 41.9114 46.3807 9.91208 GPRESSAVG: 42613500 11.6728 40.2659 40.6556 39.9069 9.34698 45.0133 39.2509 45.0177 8.81776 TIMING: 42613500 CPU: 14414.1, 0.00840842/step Wall: 14414.1, 0.00840842/step, 17.2524 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42613500 1864.1310 10320.4718 6798.9659 89.3515 -67916.6922 -656.4327 0.0000 0.0000 22021.1434 -27479.0613 311.1919 -49500.2047 -27298.2676 309.8009 334.0854 375.7229 311140.1295 10.1200 9.9459 PRESSURE: 42614000 -452.454 446.376 140.968 446.376 -120.83 -225.139 140.968 -225.139 -571.08 GPRESSURE: 42614000 -328.315 454.238 -42.9694 345.779 -147.139 -235.558 41.3227 -146.039 -591.427 PRESSAVG: 42614000 -58.6877 -8.22787 44.0051 -8.22787 47.9429 -75.6797 44.0051 -75.6797 7.22729 GPRESSAVG: 42614000 -57.9454 -9.48341 45.0868 -7.33015 45.9259 -75.2755 44.7827 -77.9338 7.89749 TIMING: 42614000 CPU: 14418.3, 0.00839709/step Wall: 14418.3, 0.00839709/step, 17.228 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42614000 1846.6253 10408.4568 6818.2059 84.1217 -67961.6538 -583.7176 0.0000 0.0000 21900.5722 -27487.3895 309.4880 -49387.9617 -27319.2015 310.2446 -381.4544 -355.6270 311144.4447 -1.1725 -1.3740 PRESSURE: 42614500 634.997 88.6441 -75.4242 88.6441 437.425 47.7107 -75.4242 47.7107 813.209 GPRESSURE: 42614500 742.453 -18.9075 -38.2796 63.3621 362.736 23.7081 -111.939 -14.4253 859.185 PRESSAVG: 42614500 -3.24884 -43.7958 0.731546 -43.7958 27.1045 22.3576 0.731546 22.3576 16.6394 GPRESSAVG: 42614500 -2.95486 -43.3854 0.54034 -45.3314 28.0636 24.6889 -0.154998 21.5533 15.4241 TIMING: 42614500 CPU: 14422.5, 0.00839133/step Wall: 14422.5, 0.00839133/step, 17.215 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42614500 1868.2502 10352.6495 6806.4692 75.7585 -68062.0208 -398.9183 0.0000 0.0000 21880.6277 -27477.1841 309.2062 -49357.8118 -27310.7525 309.4045 628.5437 654.7912 310575.7841 13.4983 13.5109 LDB: ============= START OF LOAD BALANCING ============== 14426.4 LDB: ============== END OF LOAD BALANCING =============== 14426.4 LDB: =============== DONE WITH MIGRATION ================ 14426.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14426.8 LDB: Largest compute 754 load 0.038919 is 13.1% of average load 0.296309 LDB: Average compute 0.010211 is 3.4% of average load 0.296309 LDB: TIME 14426.8 LOAD: AVG 0.296309 MAX 0.324656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14426.8 LOAD: AVG 0.296309 MAX 0.324656 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14426.8 LOAD: AVG 0.296309 MAX 0.312024 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14426.8 LDB: =============== DONE WITH MIGRATION ================ 14426.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42615000 WRITING COORDINATES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42615000 -365.523 224.578 215.505 224.578 261.436 455.83 215.505 455.83 421.562 GPRESSURE: 42615000 -193.514 236.038 284.358 220.09 271.086 543.688 201.625 450.139 243.978 PRESSAVG: 42615000 -5.35663 22.3795 31.062 22.3795 -52.3369 78.0926 31.062 78.0926 1.68466 GPRESSAVG: 42615000 -2.05932 24.6565 30.2806 25.2021 -51.8046 75.099 29.7286 79.454 1.81015 TIMING: 42615000 CPU: 14426.7, 0.00845288/step Wall: 14426.7, 0.00845288/step, 17.3401 hours remaining, 3839.011719 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: 42615000 1880.6244 10431.0413 6771.4947 92.7638 -67531.0832 -723.9071 0.0000 0.0000 21869.0844 -27209.9819 309.0431 -49079.0662 -27041.1555 309.0764 105.8247 107.1833 310374.3538 -18.6696 -17.3513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42615000 PRESSURE: 42615500 -347.812 210.525 309.843 210.525 76.5384 189.019 309.843 189.019 7.85197 GPRESSURE: 42615500 -311.897 206.178 175.461 258.167 -53.4955 151.093 279.188 85.9707 182.084 PRESSAVG: 42615500 -89.2649 42.2995 9.21583 42.2995 42.9978 -17.6684 9.21583 -17.6684 12.1563 GPRESSAVG: 42615500 -89.3515 42.8437 9.1814 40.1177 42.0773 -18.8959 9.459 -17.585 12.45 TIMING: 42615500 CPU: 14431, 0.008482/step Wall: 14431, 0.00848199/step, 17.3987 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42615500 1925.0233 10387.2543 6757.3067 80.3963 -67667.5385 -787.0150 0.0000 0.0000 22102.8252 -27201.7477 312.3462 -49304.5729 -27034.4314 310.1106 -87.8071 -61.1030 309686.0817 -11.3703 -11.6080 PRESSURE: 42616000 129.444 455.968 -329.478 455.968 530.177 114.855 -329.478 114.855 -378.127 GPRESSURE: 42616000 145.861 418.249 -431.341 484.378 559.465 154.249 -71.8461 214.043 -383.097 PRESSAVG: 42616000 -35.1287 7.7259 2.18653 7.7259 58.7164 -13.4721 2.18653 -13.4721 10.2777 GPRESSAVG: 42616000 -35.6472 5.47572 1.4987 8.91342 57.8155 -11.2745 1.24317 -12.3553 9.55892 TIMING: 42616000 CPU: 14435.2, 0.00839635/step Wall: 14435.2, 0.00839635/step, 17.2218 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42616000 1840.4084 10382.7502 6808.6825 84.6660 -67807.1648 -625.5391 0.0000 0.0000 21939.6956 -27376.5012 310.0409 -49316.1968 -27196.2830 309.9615 93.8313 107.4096 309514.1103 11.2885 10.5757 LDB: ============= START OF LOAD BALANCING ============== 14439.9 LDB: ============== END OF LOAD BALANCING =============== 14439.9 LDB: =============== DONE WITH MIGRATION ================ 14439.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14440.2 LDB: Largest compute 754 load 0.038968 is 13.2% of average load 0.295392 LDB: Average compute 0.010177 is 3.4% of average load 0.295392 LDB: TIME 14440.2 LOAD: AVG 0.295392 MAX 0.312756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14440.2 LOAD: AVG 0.295392 MAX 0.312756 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14440.2 LOAD: AVG 0.295392 MAX 0.311388 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14440.3 LDB: =============== DONE WITH MIGRATION ================ 14440.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42616500 -228.308 462.351 84.3308 462.351 355.341 -119.455 84.3308 -119.455 428.497 GPRESSURE: 42616500 -259.843 371.883 80.4712 504.956 423.227 -89.4422 268.628 -218.708 480.807 PRESSAVG: 42616500 -39.7468 48.1139 44.9603 48.1139 -8.46295 -31.0524 44.9603 -31.0524 7.97955 GPRESSAVG: 42616500 -40.4885 48.8715 46.5333 49.9321 -8.69943 -29.9829 45.3711 -30.1242 8.2079 TIMING: 42616500 CPU: 14439.4, 0.00838045/step Wall: 14439.4, 0.00838045/step, 17.1881 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42616500 1862.5643 10421.1487 6749.7572 79.7873 -67576.7453 -656.6264 0.0000 0.0000 22045.0768 -27075.0374 311.5301 -49120.1141 -26911.4367 310.3723 185.1769 214.7304 310640.6761 -13.4101 -13.6600 PRESSURE: 42617000 34.2972 -359.722 132.181 -359.722 826.144 -334.391 132.181 -334.391 -297.172 GPRESSURE: 42617000 -36.3619 -379.093 -104.956 -305.075 818.317 -233.478 121.366 -345.068 -180.583 PRESSAVG: 42617000 43.4347 42.7641 19.159 42.7641 -29.9362 -68.8179 19.159 -68.8179 3.6238 GPRESSAVG: 42617000 43.1674 42.0406 18.0405 44.4698 -30.922 -68.4446 19.5291 -68.4299 3.16572 TIMING: 42617000 CPU: 14443.5, 0.00837617/step Wall: 14443.5, 0.00837617/step, 17.1781 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42617000 1851.0221 10367.3981 6854.9860 77.4698 -67959.8741 -473.7150 0.0000 0.0000 21944.6604 -27338.0526 310.1111 -49282.7130 -27161.9272 310.6112 187.7562 200.4572 311425.2819 5.7075 5.1371 PRESSURE: 42617500 348.14 -212.626 66.4293 -212.626 744.174 -443.513 66.4293 -443.513 371.862 GPRESSURE: 42617500 236.577 23.6065 198.22 -349.297 849.02 -396.88 204.689 -395.341 387.67 PRESSAVG: 42617500 -25.3227 -20.1763 2.11602 -20.1763 71.467 -104.352 2.11602 -104.352 -11.0628 GPRESSAVG: 42617500 -27.6246 -19.6463 1.89393 -22.0914 73.1152 -103.548 2.47951 -106.015 -11.2796 TIMING: 42617500 CPU: 14447.7, 0.00830006/step Wall: 14447.7, 0.00830006/step, 17.0209 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42617500 1922.5419 10377.4040 6786.7220 81.7959 -67777.8583 -481.9430 0.0000 0.0000 22008.0885 -27083.2489 311.0074 -49091.3374 -26902.7964 310.4445 488.0585 491.0889 312549.8449 11.6938 11.4036 LDB: ============= START OF LOAD BALANCING ============== 14453.3 LDB: ============== END OF LOAD BALANCING =============== 14453.3 LDB: =============== DONE WITH MIGRATION ================ 14453.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14453.6 LDB: Largest compute 952 load 0.041532 is 14.1% of average load 0.295060 LDB: Average compute 0.010171 is 3.4% of average load 0.295060 LDB: TIME 14453.6 LOAD: AVG 0.29506 MAX 0.319656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14453.6 LOAD: AVG 0.29506 MAX 0.319656 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14453.6 LOAD: AVG 0.29506 MAX 0.310914 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14453.6 LDB: =============== DONE WITH MIGRATION ================ 14453.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42618000 -522.899 -269.896 -380.803 -269.896 -228.275 -239.215 -380.803 -239.215 430.069 GPRESSURE: 42618000 -309.609 -221.964 -374.234 -162.737 -339.955 -117.812 -242.162 -2.06234 316.814 PRESSAVG: 42618000 -75.5411 -4.37271 41.1561 -4.37271 98.9594 -17.4767 41.1561 -17.4767 -5.20142 GPRESSAVG: 42618000 -72.6569 -3.12342 42.4905 -5.81644 100.258 -18.0668 40.6824 -18.2779 -5.6733 TIMING: 42618000 CPU: 14451.9, 0.00835003/step Wall: 14451.9, 0.00835003/step, 17.1222 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42618000 1889.7417 10329.8923 6780.9097 84.2825 -67715.3685 -521.4490 0.0000 0.0000 21948.1412 -27203.8500 310.1603 -49151.9913 -27016.1904 311.1427 -107.0350 -110.9167 312260.7742 6.0723 7.3093 PRESSURE: 42618500 -187.022 -87.1487 -124.449 -87.1487 -437.425 143.485 -124.449 143.485 -360.318 GPRESSURE: 42618500 -532.832 132.944 -78.8668 -228.095 -25.6997 253.871 -13.9864 -0.428017 -419.215 PRESSAVG: 42618500 -58.7489 3.1717 46.8392 3.1717 -32.1486 17.9287 46.8392 17.9287 10.6241 GPRESSAVG: 42618500 -58.7472 2.66063 44.9803 4.71907 -31.6512 19.5706 46.169 16.4604 13.4645 TIMING: 42618500 CPU: 14456, 0.00830901/step Wall: 14456, 0.00830901/step, 17.0369 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42618500 1860.8563 10222.0921 6866.7261 86.1688 -67697.5355 -639.4293 0.0000 0.0000 21995.9103 -27305.2112 310.8353 -49301.1215 -27138.1393 310.4749 -328.2554 -325.9156 310865.7020 -26.7578 -25.6446 PRESSURE: 42619000 -119.625 257.39 -161.209 257.39 -496.539 -90.3849 -161.209 -90.3849 -831.156 GPRESSURE: 42619000 -211.477 198.675 -84.513 79.8391 -401.897 -101.491 36.4857 127.478 -773.699 PRESSAVG: 42619000 0.104333 11.5093 29.6293 11.5093 17.4027 42.0494 29.6293 42.0494 19.6484 GPRESSAVG: 42619000 -0.309476 10.6371 29.7611 11.1483 18.3429 43.1064 30.472 43.8428 19.1327 TIMING: 42619000 CPU: 14460.2, 0.00837403/step Wall: 14460.2, 0.00837403/step, 17.1691 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42619000 1866.5493 10315.6786 6876.3043 80.0974 -67657.5784 -725.6683 0.0000 0.0000 21792.8208 -27451.7964 307.9654 -49244.6171 -27283.8451 309.9390 -482.4396 -462.3580 310697.6245 12.3852 12.3887 PRESSURE: 42619500 -153.927 374.788 -64.9703 374.788 311.837 -50.3086 -64.9703 -50.3086 -130.662 GPRESSURE: 42619500 -109.385 295.014 51.1311 321.517 314.403 -35.2818 -192.281 48.339 -112.912 PRESSAVG: 42619500 31.1744 58.19 20.6649 58.19 -7.22117 -29.5066 20.6649 -29.5066 -11.6405 GPRESSAVG: 42619500 30.8813 58.6743 20.7743 60.2021 -9.65305 -31.1787 18.5317 -29.0998 -12.4064 TIMING: 42619500 CPU: 14464.4, 0.00836809/step Wall: 14464.4, 0.00836809/step, 17.1557 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42619500 1857.9807 10311.8787 6865.5128 84.1417 -68013.1826 -444.3390 0.0000 0.0000 22100.5132 -27237.4946 312.3135 -49338.0078 -27068.3711 309.5999 9.0827 30.7020 310830.3503 4.1042 2.9406 LDB: ============= START OF LOAD BALANCING ============== 14466.6 LDB: ============== END OF LOAD BALANCING =============== 14466.6 LDB: =============== DONE WITH MIGRATION ================ 14466.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14467 LDB: Largest compute 952 load 0.041298 is 13.9% of average load 0.296092 LDB: Average compute 0.010220 is 3.5% of average load 0.296092 LDB: TIME 14467 LOAD: AVG 0.296092 MAX 0.323765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14467 LOAD: AVG 0.296092 MAX 0.323765 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14467 LOAD: AVG 0.296092 MAX 0.312169 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14467 LDB: =============== DONE WITH MIGRATION ================ 14467 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42620000 WRITING COORDINATES TO RESTART FILE AT STEP 42620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42620000 -436.062 -390.019 -264.007 -390.019 378.705 144.617 -264.007 144.617 -233.175 GPRESSURE: 42620000 -368.161 -205.602 -130.025 -536.078 414.042 92.9576 -158.777 17.0047 -286.221 PRESSAVG: 42620000 21.0014 -1.81358 -21.1193 -1.81358 -13.1081 -71.4364 -21.1193 -71.4364 4.16936 GPRESSAVG: 42620000 21.0853 -2.46861 -22.0745 -3.95299 -12.2535 -70.6583 -21.1048 -72.3212 2.97376 TIMING: 42620000 CPU: 14468.6, 0.00839969/step Wall: 14468.6, 0.00839969/step, 17.2194 hours remaining, 3839.011719 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: 42620000 1892.0596 10380.0268 6852.9072 80.5599 -67817.7341 -553.6154 0.0000 0.0000 22033.4985 -27132.2975 311.3665 -49165.7961 -26958.8996 311.2225 -96.8442 -80.1132 311337.4060 4.0209 3.9352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42620000 PRESSURE: 42620500 17.7799 210.96 -132.566 210.96 54.1851 22.6162 -132.566 22.6162 430.241 GPRESSURE: 42620500 55.7268 363.619 -200.602 130.984 159.108 19.2661 -93.7857 10.1182 301.97 PRESSAVG: 42620500 3.53392 65.698 -15.7273 65.698 -36.8106 -46.8485 -15.7273 -46.8485 0.603394 GPRESSAVG: 42620500 3.41066 64.0295 -17.8404 66.2376 -37.0747 -47.0447 -16.7584 -44.1394 0.0660254 TIMING: 42620500 CPU: 14472.8, 0.00832291/step Wall: 14472.8, 0.00832291/step, 17.0608 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42620500 1823.8364 10324.2105 6868.3453 88.3327 -68029.1349 -491.4465 0.0000 0.0000 22055.7490 -27360.1075 311.6809 -49415.8565 -27182.9944 310.6438 167.4019 172.2682 311610.3596 -10.8911 -11.1993 PRESSURE: 42621000 -945.411 127.059 71.1084 127.059 -531.462 317.251 71.1084 317.251 -423.549 GPRESSURE: 42621000 -934.877 118.719 98.7968 234.019 -442.788 446.92 158.099 220.837 -405.48 PRESSAVG: 42621000 10.7094 -14.7391 17.1946 -14.7391 2.26713 -19.1225 17.1946 -19.1225 -30.2891 GPRESSAVG: 42621000 8.24203 -16.0447 19.6148 -15.3918 2.17163 -19.5325 16.2839 -19.8568 -28.1134 TIMING: 42621000 CPU: 14476.9, 0.00832892/step Wall: 14476.9, 0.00832892/step, 17.072 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42621000 1883.5979 10391.6997 6862.6061 79.3769 -67615.5859 -725.8880 0.0000 0.0000 21941.9445 -27182.2489 310.0727 -49124.1934 -27006.6010 309.9928 -633.4740 -594.3815 313070.2232 -5.7708 -5.8999 LDB: ============= START OF LOAD BALANCING ============== 14480 LDB: ============== END OF LOAD BALANCING =============== 14480 LDB: =============== DONE WITH MIGRATION ================ 14480 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14480.3 LDB: Largest compute 952 load 0.044957 is 15.3% of average load 0.294430 LDB: Average compute 0.010149 is 3.4% of average load 0.294430 LDB: TIME 14480.3 LOAD: AVG 0.29443 MAX 0.326219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14480.3 LOAD: AVG 0.29443 MAX 0.326219 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14480.3 LOAD: AVG 0.29443 MAX 0.310307 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14480.3 LDB: =============== DONE WITH MIGRATION ================ 14480.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42621500 -406.631 -54.2874 -64.0528 -54.2874 -94.621 171.033 -64.0528 171.033 237.882 GPRESSURE: 42621500 -326.381 -155.636 36.1213 -99.8614 -45.305 123.466 44.0384 249.997 158.874 PRESSAVG: 42621500 -46.5152 29.5363 -68.1215 29.5363 -6.21626 -33.0287 -68.1215 -33.0287 -7.26564 GPRESSAVG: 42621500 -45.6981 30.226 -68.5794 28.7751 -6.43715 -33.1651 -67.1277 -31.4106 -8.09931 TIMING: 42621500 CPU: 14481.1, 0.0083877/step Wall: 14481.1, 0.0083877/step, 17.1913 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42621500 1871.6794 10323.4283 6806.4699 76.4287 -67399.6241 -805.5853 0.0000 0.0000 22005.4490 -27121.7541 310.9701 -49127.2031 -26952.1035 312.4621 -87.7899 -70.9371 311146.5360 -19.9990 -20.0782 PRESSURE: 42622000 566.82 -59.8331 80.0723 -59.8331 600.504 166.396 80.0723 166.396 539.06 GPRESSURE: 42622000 653.228 -114.18 27.4652 12.5365 485.368 52.0203 104.664 92.8015 647.301 PRESSAVG: 42622000 -98.7526 12.7252 -77.6323 12.7252 12.533 -2.67339 -77.6323 -2.67339 9.3909 GPRESSAVG: 42622000 -98.3149 12.7051 -78.0689 11.7169 13.5475 -3.32953 -78.5394 -2.11086 9.21593 TIMING: 42622000 CPU: 14485.3, 0.00834707/step Wall: 14485.3, 0.00834708/step, 17.1069 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42622000 1911.7110 10338.6577 6787.5105 69.6492 -67902.0840 -544.2280 0.0000 0.0000 22033.2140 -27305.5695 311.3625 -49338.7836 -27134.5915 310.4716 568.7945 595.2986 310662.6641 -25.6096 -25.1838 PRESSURE: 42622500 519.443 124.476 -122.437 124.476 300.068 -125.969 -122.437 -125.969 590.845 GPRESSURE: 42622500 339.04 185.136 -41.4479 46.5838 449.614 -97.4384 -23.7443 -151.206 700.255 PRESSAVG: 42622500 -31.5811 40.021 -31.0531 40.021 32.873 81.856 -31.0531 81.856 9.60594 GPRESSAVG: 42622500 -32.0689 40.5077 -30.2361 40.6041 32.8971 82.8652 -33.4878 80.3039 9.16536 TIMING: 42622500 CPU: 14489.5, 0.00842561/step Wall: 14489.5, 0.00842561/step, 17.2667 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42622500 1918.5859 10321.3337 6842.3537 83.9300 -68030.6547 -498.1963 0.0000 0.0000 22028.0165 -27334.6311 311.2890 -49362.6476 -27172.1549 310.6644 470.1189 496.3031 311354.9289 3.6326 3.3312 LDB: ============= START OF LOAD BALANCING ============== 14493.4 LDB: ============== END OF LOAD BALANCING =============== 14493.4 LDB: =============== DONE WITH MIGRATION ================ 14493.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14493.8 LDB: Largest compute 952 load 0.039302 is 13.3% of average load 0.295626 LDB: Average compute 0.010210 is 3.5% of average load 0.295626 LDB: TIME 14493.8 LOAD: AVG 0.295626 MAX 0.325685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14493.8 LOAD: AVG 0.295626 MAX 0.325685 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14493.8 LOAD: AVG 0.295626 MAX 0.311773 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14493.8 LDB: =============== DONE WITH MIGRATION ================ 14493.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42623000 97.3044 111.536 44.3914 111.536 400.191 -56.0626 44.3914 -56.0626 -99.7613 GPRESSURE: 42623000 -58.0038 24.5553 212.219 127.797 497.087 -62.6283 -61.7483 -63.3819 15.1926 PRESSAVG: 42623000 43.612 69.3343 -19.6528 69.3343 -20.1401 -16.7205 -19.6528 -16.7205 47.3878 GPRESSAVG: 42623000 43.586 68.8297 -19.4431 70.4042 -21.8072 -18.6686 -16.8716 -16.5181 47.3804 TIMING: 42623000 CPU: 14493.7, 0.00843518/step Wall: 14493.7, 0.00843518/step, 17.2851 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42623000 1852.9297 10313.2931 6794.9938 91.4654 -67482.9520 -695.0103 0.0000 0.0000 21882.4282 -27242.8520 309.2316 -49125.2803 -27072.7512 311.1540 132.5780 151.4254 311813.6446 23.6199 23.0531 PRESSURE: 42623500 -286.735 432.066 88.6252 432.066 -613.452 272.788 88.6252 272.788 213.136 GPRESSURE: 42623500 -285.563 382.172 22.957 311.424 -552.675 237.177 76.5498 329.324 201.377 PRESSAVG: 42623500 -49.5035 33.2839 -50.6702 33.2839 5.06036 22.5728 -50.6702 22.5728 7.51822 GPRESSAVG: 42623500 -49.3899 35.3551 -51.8235 32.8886 3.91323 22.6873 -49.5786 21.3297 8.07023 TIMING: 42623500 CPU: 14497.9, 0.00838359/step Wall: 14497.9, 0.00838359/step, 17.1782 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42623500 1916.5096 10268.5542 6804.6515 97.1957 -67741.3607 -538.2618 0.0000 0.0000 21809.6262 -27383.0852 308.2028 -49192.7114 -27210.2148 309.7569 -229.0169 -212.2868 313036.4840 -12.3083 -12.4688 PRESSURE: 42624000 267.939 178.507 139.167 178.507 -236.782 -75.3389 139.167 -75.3389 -544.636 GPRESSURE: 42624000 322.005 127.084 158.041 181.538 -129.933 -4.67626 -69.6013 -132.289 -622.743 PRESSAVG: 42624000 37.7353 8.78243 -56.1453 8.78243 -33.9737 29.3139 -56.1453 29.3139 -26.4194 GPRESSAVG: 42624000 37.0174 8.19892 -57.3933 10.5646 -34.7927 32.2168 -56.1708 27.6666 -25.6854 TIMING: 42624000 CPU: 14502.1, 0.00835445/step Wall: 14502.1, 0.00835445/step, 17.1173 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42624000 1894.1588 10307.8257 6797.4246 92.0139 -67895.5818 -507.6146 0.0000 0.0000 21919.7440 -27392.0294 309.7590 -49311.7734 -27222.2056 310.0643 -171.1597 -143.5568 312073.6139 -7.5526 -7.8202 LDB: ============= START OF LOAD BALANCING ============== 14506.8 LDB: ============== END OF LOAD BALANCING =============== 14506.8 LDB: =============== DONE WITH MIGRATION ================ 14506.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14507.2 LDB: Largest compute 952 load 0.041585 is 14.0% of average load 0.295981 LDB: Average compute 0.010229 is 3.5% of average load 0.295981 LDB: TIME 14507.2 LOAD: AVG 0.295981 MAX 0.32314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14507.2 LOAD: AVG 0.295981 MAX 0.32314 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14507.2 LOAD: AVG 0.295981 MAX 0.3122 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14507.2 LDB: =============== DONE WITH MIGRATION ================ 14507.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42624500 -610.39 56.1856 168.598 56.1856 -186.417 394.61 168.598 394.61 -73.0775 GPRESSURE: 42624500 -419.222 -127.514 97.4212 -45.3864 -278.186 352.553 148.312 326.385 -166.156 PRESSAVG: 42624500 52.4107 8.2564 -64.3418 8.2564 17.6251 8.55491 -64.3418 8.55491 2.08974 GPRESSAVG: 42624500 51.4584 9.59605 -63.4834 8.12083 19.1541 7.55779 -64.7203 10.7585 1.3384 TIMING: 42624500 CPU: 14506.3, 0.00842353/step Wall: 14506.3, 0.00842353/step, 17.2577 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42624500 1901.2997 10315.7250 6806.8281 85.6077 -67758.9925 -701.7314 0.0000 0.0000 21964.1926 -27387.0708 310.3871 -49351.2634 -27207.4226 310.0453 -289.9613 -287.8549 311196.4479 24.0419 23.9836 WRITING COORDINATES TO DCD FILE AT STEP 42625000 WRITING COORDINATES TO RESTART FILE AT STEP 42625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42625000 -151.426 93.9687 139.016 93.9687 -192.547 39.7665 139.016 39.7665 -208.284 GPRESSURE: 42625000 18.1359 18.6243 72.0065 255.181 -208.957 31.4773 57.0537 100.445 -288.494 PRESSAVG: 42625000 11.271 -13.8301 17.7577 -13.8301 -46.8594 21.0216 17.7577 21.0216 -4.67449 GPRESSAVG: 42625000 11.2116 -14.8952 17.9206 -13.4371 -45.3763 22.3157 17.5984 21.1058 -6.25022 TIMING: 42625000 CPU: 14510.5, 0.00844592/step Wall: 14510.5, 0.00844592/step, 17.3024 hours remaining, 3839.011719 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: 42625000 1912.7336 10278.9184 6763.3997 97.5005 -68023.5929 -566.8357 0.0000 0.0000 21891.2057 -27646.6709 309.3557 -49537.8765 -27469.2308 308.3174 -184.0856 -159.7716 310441.6444 -13.4210 -13.4716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42625000 PRESSURE: 42625500 -272.547 -602.601 -136.522 -602.601 103.35 374.788 -136.522 374.788 178.583 GPRESSURE: 42625500 -344.552 -578.619 1.49636 -522.951 -40.8389 229.616 -158.346 423.636 374.031 PRESSAVG: 42625500 81.5834 -21.9814 -13.4385 -21.9814 -2.40461 39.07 -13.4385 39.07 -15.9091 GPRESSAVG: 42625500 82.9165 -21.1157 -15.0814 -23.0273 -4.82618 39.1112 -11.7449 38.7138 -15.1653 TIMING: 42625500 CPU: 14514.7, 0.00841841/step Wall: 14514.7, 0.00841841/step, 17.2449 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42625500 1910.8041 10232.3557 6833.6702 81.6595 -67681.5909 -804.5652 0.0000 0.0000 22000.4887 -27427.1779 310.9000 -49427.6666 -27251.2222 309.1542 3.1286 -3.7869 310105.0251 21.0899 20.9750 LDB: ============= START OF LOAD BALANCING ============== 14520.4 LDB: ============== END OF LOAD BALANCING =============== 14520.4 LDB: =============== DONE WITH MIGRATION ================ 14520.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14520.7 LDB: Largest compute 754 load 0.040792 is 13.8% of average load 0.296281 LDB: Average compute 0.010230 is 3.5% of average load 0.296281 LDB: TIME 14520.7 LOAD: AVG 0.296281 MAX 0.317965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14520.7 LOAD: AVG 0.296281 MAX 0.317965 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14520.7 LOAD: AVG 0.296281 MAX 0.312137 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14520.7 LDB: =============== DONE WITH MIGRATION ================ 14520.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42626000 130.679 109.615 -153.908 109.615 30.5835 183.41 -153.908 183.41 250.13 GPRESSURE: 42626000 185.396 180.755 -89.8183 145.415 -200.993 90.9351 -102.45 235.147 498.25 PRESSAVG: 42626000 24.2625 21.1594 -20.6545 21.1594 53.3016 -67.4447 -20.6545 -67.4447 -13.5061 GPRESSAVG: 42626000 23.4303 21.1397 -20.2704 22.8951 52.3167 -66.6247 -18.7466 -65.4221 -13.8575 TIMING: 42626000 CPU: 14519, 0.00847402/step Wall: 14519, 0.00847402/step, 17.3576 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42626000 1853.7878 10310.0901 6825.8636 81.0118 -68039.9777 -454.5143 0.0000 0.0000 21809.4217 -27614.3171 308.1999 -49423.7387 -27441.0377 309.3592 137.1308 160.8844 310016.6985 21.3527 20.6298 PRESSURE: 42626500 34.9621 -140.569 -175.057 -140.569 216.211 5.61237 -175.057 5.61237 443.725 GPRESSURE: 42626500 89.4256 39.818 -185.823 93.8419 -33.553 141.436 -0.476649 -206.402 648.18 PRESSAVG: 42626500 36.9405 24.5378 -32.2301 24.5378 20.4409 -20.6359 -32.2301 -20.6359 -19.8574 GPRESSAVG: 42626500 36.3428 23.4317 -31.336 23.4466 19.0251 -18.445 -32.7433 -22.8499 -18.4707 TIMING: 42626500 CPU: 14523.2, 0.00837829/step Wall: 14523.2, 0.00837829/step, 17.1604 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42626500 1897.0104 10303.7592 6864.0230 71.7528 -67838.6901 -565.7066 0.0000 0.0000 21817.5691 -27450.2822 308.3151 -49267.8512 -27282.9002 309.3296 231.6327 234.6841 311263.0908 12.5080 12.2991 PRESSURE: 42627000 608.795 345.865 -65.4575 345.865 352.214 46.3816 -65.4575 46.3816 498.537 GPRESSURE: 42627000 660.113 134.782 -36.4726 212.531 412.317 -2.93997 -114.109 46.5102 428.104 PRESSAVG: 42627000 21.5986 -9.51187 19.6993 -9.51187 -41.8644 11.5418 19.6993 11.5418 11.4081 GPRESSAVG: 42627000 21.8485 -9.28101 18.7055 -11.0718 -41.5428 9.40674 20.7553 12.4159 8.96786 TIMING: 42627000 CPU: 14527.4, 0.00844378/step Wall: 14527.4, 0.00844378/step, 17.2933 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42627000 1866.1590 10317.5443 6820.7730 77.6277 -67957.7675 -498.7827 0.0000 0.0000 21882.5182 -27491.9280 309.2329 -49374.4463 -27320.3328 309.5541 486.5153 500.1781 311636.1939 -2.9526 -3.5755 PRESSURE: 42627500 -423.63 83.4355 444.139 83.4355 -638.312 498.387 444.139 498.387 140.376 GPRESSURE: 42627500 -243.918 -43.9829 367.269 -21.8218 -682.626 367.141 182.298 346.336 124.233 PRESSAVG: 42627500 11.1742 -10.3876 54.3471 -10.3876 -6.51905 -21.8171 54.3471 -21.8171 26.0508 GPRESSAVG: 42627500 8.94658 -12.4702 53.5064 -10.3227 -10.1381 -22.205 54.0324 -20.7813 27.5231 TIMING: 42627500 CPU: 14531.6, 0.0084171/step Wall: 14531.6, 0.0084171/step, 17.2375 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42627500 1900.6496 10323.0639 6815.5017 85.7387 -67886.7672 -640.2756 0.0000 0.0000 21870.1695 -27531.9195 309.0584 -49402.0889 -27353.0758 309.5398 -307.1889 -267.4368 310920.7617 10.2353 8.7772 LDB: ============= START OF LOAD BALANCING ============== 14533.8 LDB: ============== END OF LOAD BALANCING =============== 14533.8 LDB: =============== DONE WITH MIGRATION ================ 14533.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14534.2 LDB: Largest compute 952 load 0.041420 is 14.0% of average load 0.295740 LDB: Average compute 0.010231 is 3.5% of average load 0.295740 LDB: TIME 14534.2 LOAD: AVG 0.29574 MAX 0.319239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14534.2 LOAD: AVG 0.29574 MAX 0.319239 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14534.2 LOAD: AVG 0.29574 MAX 0.311532 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14534.2 LDB: =============== DONE WITH MIGRATION ================ 14534.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42628000 137.042 307.969 -293.104 307.969 -406.218 -56.8512 -293.104 -56.8512 -100.627 GPRESSURE: 42628000 193.732 186.312 -114.77 206.771 -379.242 -194.904 -468.471 -62.9157 -99.0298 PRESSAVG: 42628000 35.2968 -5.24863 -2.69551 -5.24863 -7.44776 -12.5329 -2.69551 -12.5329 -11.4336 GPRESSAVG: 42628000 33.16 -3.83241 -1.1064 -6.42666 -5.91383 -11.5815 -4.59175 -13.2465 -10.8461 TIMING: 42628000 CPU: 14535.8, 0.00838085/step Wall: 14535.8, 0.00838085/step, 17.1621 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42628000 1957.6778 10480.4584 6807.7756 77.5303 -67777.0066 -578.5470 0.0000 0.0000 21864.8340 -27167.2775 308.9830 -49032.1115 -27005.2965 309.6941 -123.2678 -94.8465 310916.8914 5.4718 5.4667 PRESSURE: 42628500 -361.959 401.195 206.104 401.195 -10.9036 -3.6258 206.104 -3.6258 -33.4385 GPRESSURE: 42628500 -278.021 216.449 130.725 116.601 -74.5803 -60.0869 344.105 60.5744 -40.0106 PRESSAVG: 42628500 -54.5172 13.767 -14.7543 13.767 40.2083 -32.8006 -14.7543 -32.8006 2.11227 GPRESSAVG: 42628500 -54.714 12.4559 -15.8329 15.2676 39.9764 -34.0778 -13.9498 -32.2023 2.57521 TIMING: 42628500 CPU: 14540, 0.00840666/step Wall: 14540, 0.00840667/step, 17.2138 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42628500 1861.9131 10397.1684 6800.3330 82.1262 -67957.8348 -499.1549 0.0000 0.0000 22129.8426 -27185.6064 312.7280 -49315.4490 -27010.1156 310.8631 -135.4338 -130.8706 311414.5831 -4.0655 -4.0541 PRESSURE: 42629000 -174.033 178.961 -219.395 178.961 340.535 -84.3105 -219.395 -84.3105 -275.748 GPRESSURE: 42629000 -85.7901 241.374 -188.826 209.552 168.64 -128.785 -192.064 125.531 -121.649 PRESSAVG: 42629000 -24.9993 58.5943 47.8815 58.5943 42.0151 -17.5463 47.8815 -17.5463 7.76694 GPRESSAVG: 42629000 -25.0971 59.6995 48.5316 59.1997 43.2503 -15.8905 47.4548 -17.8638 7.45997 TIMING: 42629000 CPU: 14544.2, 0.00836895/step Wall: 14544.2, 0.00836895/step, 17.1354 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42629000 1920.3743 10446.0992 6834.3161 73.8520 -67570.3929 -618.9361 0.0000 0.0000 22107.9524 -26806.7351 312.4186 -48914.6874 -26640.7131 312.5367 -36.4151 -12.9332 311488.1915 8.2609 8.5377 LDB: ============= START OF LOAD BALANCING ============== 14547.2 LDB: ============== END OF LOAD BALANCING =============== 14547.2 LDB: =============== DONE WITH MIGRATION ================ 14547.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14547.6 LDB: Largest compute 952 load 0.038974 is 13.2% of average load 0.295499 LDB: Average compute 0.010217 is 3.5% of average load 0.295499 LDB: TIME 14547.6 LOAD: AVG 0.295499 MAX 0.322656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14547.6 LOAD: AVG 0.295499 MAX 0.322656 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14547.6 LOAD: AVG 0.295499 MAX 0.310581 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14547.6 LDB: =============== DONE WITH MIGRATION ================ 14547.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42629500 104.97 57.0908 144.439 57.0908 468.982 -71.7509 144.439 -71.7509 374.535 GPRESSURE: 42629500 217.43 -169.605 10.4064 -50.0222 425.447 -95.6775 133.38 217.947 339.483 PRESSAVG: 42629500 15.163 11.7576 -1.5229 11.7576 -29.1535 -49.4919 -1.5229 -49.4919 1.02981 GPRESSAVG: 42629500 16.7762 12.3404 -1.12711 10.9143 -30.5155 -47.7009 -2.61547 -48.8732 0.639458 TIMING: 42629500 CPU: 14548.4, 0.0084519/step Wall: 14548.4, 0.00845189/step, 17.3041 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42629500 1849.2790 10312.9556 6813.0364 84.4438 -67724.5828 -627.6990 0.0000 0.0000 22080.4623 -27212.1047 312.0302 -49292.5670 -27041.4138 312.6276 316.1626 327.4535 309368.2609 -4.3202 -4.3666 WRITING COORDINATES TO DCD FILE AT STEP 42630000 WRITING COORDINATES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42630000 350.387 193.576 -47.4485 193.576 141.42 -567.975 -47.4485 -567.975 -61.5005 GPRESSURE: 42630000 467.728 101.278 73.7788 234.074 212.821 -506.185 -15.824 -379.319 -120.505 PRESSAVG: 42630000 22.4766 14.405 3.86951 14.405 -16.0313 7.1451 3.86951 7.1451 -33.9801 GPRESSAVG: 42630000 21.953 14.5104 5.17426 16.2296 -14.4753 6.91895 4.77505 5.65001 -34.3814 TIMING: 42630000 CPU: 14552.6, 0.00840191/step Wall: 14552.6, 0.00840191/step, 17.2006 hours remaining, 3839.011719 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: 42630000 1929.3721 10413.7680 6794.3898 75.8096 -67884.4156 -585.6697 0.0000 0.0000 22104.3737 -27152.3719 312.3681 -49256.7457 -26986.4979 310.8408 143.4354 186.6812 310430.4429 -9.1783 -8.9679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42630000 PRESSURE: 42630500 275.259 49.1792 -197.406 49.1792 134.477 50.0794 -197.406 50.0794 -241.854 GPRESSURE: 42630500 376.069 142.583 -165.579 101.905 140.693 230.052 -162.017 13.8841 -337.818 PRESSAVG: 42630500 -10.3536 19.3162 -18.6185 19.3162 -18.7555 -40.0028 -18.6185 -40.0028 -0.507598 GPRESSAVG: 42630500 -11.4251 19.4637 -18.4031 20.8619 -15.9357 -38.6038 -17.9667 -36.39 0.492097 TIMING: 42630500 CPU: 14556.8, 0.00849215/step Wall: 14556.8, 0.00849215/step, 17.3841 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42630500 1885.3167 10298.6136 6761.4012 82.6880 -67711.6968 -633.3644 0.0000 0.0000 21818.3902 -27498.6514 308.3267 -49317.0416 -27333.6434 310.2956 55.9605 59.6482 309440.5401 -9.8722 -8.9562 LDB: ============= START OF LOAD BALANCING ============== 14560.8 LDB: ============== END OF LOAD BALANCING =============== 14560.8 LDB: =============== DONE WITH MIGRATION ================ 14560.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14561.1 LDB: Largest compute 952 load 0.039365 is 13.3% of average load 0.297015 LDB: Average compute 0.010266 is 3.5% of average load 0.297015 LDB: TIME 14561.1 LOAD: AVG 0.297015 MAX 0.318212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14561.1 LOAD: AVG 0.297015 MAX 0.318212 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14561.1 LOAD: AVG 0.297015 MAX 0.313188 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14561.1 LDB: =============== DONE WITH MIGRATION ================ 14561.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42631000 267.842 -119.443 76.1466 -119.443 -280.374 184.824 76.1466 184.824 -447.216 GPRESSURE: 42631000 326.447 -193.489 175.249 39.1303 -303.83 256.507 140.66 114.25 -427.792 PRESSAVG: 42631000 -5.35902 97.4936 -77.9703 97.4936 20.9563 -109.937 -77.9703 -109.937 -15.3032 GPRESSAVG: 42631000 -4.80045 96.5882 -78.6064 98.0318 20.8984 -110.143 -79.1722 -109.222 -15.5523 TIMING: 42631000 CPU: 14561.1, 0.00848484/step Wall: 14561.1, 0.00848484/step, 17.368 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42631000 1824.9814 10243.2196 6826.2321 91.7905 -67875.4663 -584.9911 0.0000 0.0000 21911.7151 -27562.5187 309.6455 -49474.2338 -27382.4994 308.9587 -153.2492 -135.0583 310690.0405 0.0980 0.1819 PRESSURE: 42631500 532.125 59.4382 -175.7 59.4382 -37.3677 -74.7064 -175.7 -74.7064 195.083 GPRESSURE: 42631500 382.224 117.121 -104.254 132.208 119.676 -185.724 -9.11799 -34.2236 178.606 PRESSAVG: 42631500 25.4483 -22.6601 6.98592 -22.6601 -40.6991 -90.1459 6.98592 -90.1459 13.0324 GPRESSAVG: 42631500 25.6678 -22.1348 6.87854 -23.3978 -42.5754 -89.3447 8.01017 -92 13.0023 TIMING: 42631500 CPU: 14565.3, 0.0084338/step Wall: 14565.3, 0.0084338/step, 17.2623 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42631500 1861.4274 10334.5787 6809.4376 82.4883 -67798.3891 -508.3198 0.0000 0.0000 21737.1468 -27481.6301 307.1786 -49218.7769 -27310.2154 308.5917 229.9465 226.8352 311702.8182 -0.7394 -1.3018 PRESSURE: 42632000 -284.922 91.5427 393.752 91.5427 -507.016 47.7981 393.752 47.7981 -324.518 GPRESSURE: 42632000 -299.076 -103.328 149.51 127.342 -365.33 40.0903 228.657 246.89 -443.074 PRESSAVG: 42632000 30.312 25.9159 33.6071 25.9159 -34.1585 -7.09048 33.6071 -7.09048 24.8275 GPRESSAVG: 42632000 29.3338 25.0481 32.5402 25.5633 -35.0816 -6.67561 35.7119 -6.62157 25.7245 TIMING: 42632000 CPU: 14569.6, 0.00849783/step Wall: 14569.6, 0.00849783/step, 17.3922 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42632000 1857.3908 10434.4373 6825.1754 82.6125 -67429.6920 -1011.9780 0.0000 0.0000 22160.6039 -27081.4501 313.1627 -49242.0539 -26902.0028 310.1505 -372.1521 -369.1603 311200.7303 6.9936 6.6589 LDB: ============= START OF LOAD BALANCING ============== 14574.3 LDB: ============== END OF LOAD BALANCING =============== 14574.3 LDB: =============== DONE WITH MIGRATION ================ 14574.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14574.7 LDB: Largest compute 754 load 0.039396 is 13.3% of average load 0.296474 LDB: Average compute 0.010228 is 3.4% of average load 0.296474 LDB: TIME 14574.7 LOAD: AVG 0.296474 MAX 0.322315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14574.7 LOAD: AVG 0.296474 MAX 0.322315 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14574.7 LOAD: AVG 0.296474 MAX 0.31259 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14574.7 LDB: =============== DONE WITH MIGRATION ================ 14574.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42632500 238.247 -262.317 -138.14 -262.317 238.667 128.8 -138.14 128.8 191.062 GPRESSURE: 42632500 219.189 -186.271 -90.8151 -259.315 350.638 128.04 -98.1671 288.334 177.647 PRESSAVG: 42632500 -6.49397 -13.0716 13.2421 -13.0716 6.42477 -48.838 13.2421 -48.838 -25.0671 GPRESSAVG: 42632500 -6.19978 -13.8976 15.3156 -12.9716 4.1259 -49.3442 12.8009 -47.7048 -24.9394 TIMING: 42632500 CPU: 14573.8, 0.00849406/step Wall: 14573.8, 0.00849406/step, 17.3833 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42632500 1800.0440 10275.8299 6796.8920 78.9158 -67769.9042 -560.1313 0.0000 0.0000 21882.9613 -27495.3925 309.2392 -49378.3538 -27322.8191 310.8050 222.6587 249.1583 308936.2792 -8.3788 -9.0044 PRESSURE: 42633000 -8.92216 28.4229 32.0492 28.4229 -507.933 -80.1212 32.0492 -80.1212 -849.802 GPRESSURE: 42633000 19.2119 58.2009 -38.5299 55.1204 -492.725 -278.314 129.113 -160.06 -771.824 PRESSAVG: 42633000 41.1323 -47.3795 -45.9335 -47.3795 -33.2827 66.0097 -45.9335 66.0097 1.78061 GPRESSAVG: 42633000 41.1264 -49.2046 -45.9912 -48.6162 -32.9858 65.9538 -44.1418 66.9425 2.42408 TIMING: 42633000 CPU: 14578, 0.00837029/step Wall: 14578, 0.00837029/step, 17.1289 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42633000 1890.5256 10316.5055 6814.7587 98.7988 -67706.8250 -634.4745 0.0000 0.0000 21797.8243 -27422.8866 308.0361 -49220.7110 -27254.6959 308.5585 -455.5522 -415.1124 311108.2070 3.2101 3.5216 PRESSURE: 42633500 -859.356 353.51 -401.293 353.51 -394.071 -223.286 -401.293 -223.286 -64.2958 GPRESSURE: 42633500 -745.444 326.493 -350.194 206.62 -376.088 -352.874 -205.992 -46.2539 -167.973 PRESSAVG: 42633500 -45.8527 41.2308 -1.13487 41.2308 63.0117 -14.8323 -1.13487 -14.8323 14.817 GPRESSAVG: 42633500 -46.8647 40.4712 -2.0763 42.9833 61.7605 -15.2166 -1.0711 -19.1807 15.6965 TIMING: 42633500 CPU: 14582.2, 0.00850807/step Wall: 14582.2, 0.00850807/step, 17.4096 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42633500 1908.7362 10417.9388 6811.7961 86.0692 -67659.8932 -590.5317 0.0000 0.0000 21833.9134 -27191.9712 308.5461 -49025.8846 -27018.3676 309.9558 -439.2411 -429.8349 312589.7767 10.6586 10.1974 LDB: ============= START OF LOAD BALANCING ============== 14587.9 LDB: ============== END OF LOAD BALANCING =============== 14587.9 LDB: =============== DONE WITH MIGRATION ================ 14587.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14588.2 LDB: Largest compute 754 load 0.041530 is 14.0% of average load 0.295609 LDB: Average compute 0.010221 is 3.5% of average load 0.295609 LDB: TIME 14588.2 LOAD: AVG 0.295609 MAX 0.323412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14588.2 LOAD: AVG 0.295609 MAX 0.323412 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14588.2 LOAD: AVG 0.295609 MAX 0.3118 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14588.2 LDB: =============== DONE WITH MIGRATION ================ 14588.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42634000 -361.701 -75.1929 -176.328 -75.1929 -487.866 160.451 -176.328 160.451 -385.589 GPRESSURE: 42634000 -277.77 -0.931521 -319.322 -67.8243 -617.738 144.145 -103.408 75.8755 -383.085 PRESSAVG: 42634000 15.8964 -16.5306 13.3972 -16.5306 34.1858 -9.24275 13.3972 -9.24275 1.41923 GPRESSAVG: 42634000 18.5151 -16.2656 10.3496 -16.4385 34.271 -10.6716 13.8579 -7.30248 2.13604 TIMING: 42634000 CPU: 14586.5, 0.00852985/step Wall: 14586.5, 0.00852984/step, 17.453 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42634000 1880.1777 10502.8952 6798.7984 83.5092 -67627.8313 -765.3713 0.0000 0.0000 21886.4260 -27241.3961 309.2881 -49127.8220 -27066.6118 310.8347 -411.7188 -426.1979 311701.7499 17.1671 18.3074 PRESSURE: 42634500 -249.029 267.459 343.184 267.459 213.767 443.28 343.184 443.28 224.21 GPRESSURE: 42634500 -161.849 237.838 325.319 235.877 314.639 315.451 204.489 457.39 101.229 PRESSAVG: 42634500 -19.3703 18.4334 -9.68523 18.4334 62.3668 50.1985 -9.68523 50.1985 -14.661 GPRESSAVG: 42634500 -19.0885 18.4766 -9.60233 20.8626 61.9674 49.1749 -12.5718 51.9085 -12.8626 TIMING: 42634500 CPU: 14590.7, 0.00840263/step Wall: 14590.7, 0.00840264/step, 17.1916 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42634500 1948.4210 10396.7245 6840.8636 95.1357 -67667.5208 -684.3125 0.0000 0.0000 21878.7906 -27191.8978 309.1802 -49070.6885 -27013.7081 311.7825 62.9826 84.6730 311509.8286 9.4452 10.0054 WRITING COORDINATES TO DCD FILE AT STEP 42635000 WRITING COORDINATES TO RESTART FILE AT STEP 42635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42635000 -513.288 224.461 188.337 224.461 91.817 361.326 188.337 361.326 -557.177 GPRESSURE: 42635000 -248.055 280.39 199.653 236.079 -7.49177 383.108 33.7794 156.416 -698.354 PRESSAVG: 42635000 -67.8016 -21.8031 10.1504 -21.8031 70.6213 9.21181 10.1504 9.21181 20.633 GPRESSAVG: 42635000 -64.0902 -21.1682 9.80034 -22.4529 69.8464 9.66216 9.83621 9.55603 18.8669 TIMING: 42635000 CPU: 14594.9, 0.0084213/step Wall: 14594.9, 0.0084213/step, 17.2286 hours remaining, 3839.011719 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: 42635000 1873.0062 10366.5088 6872.0680 86.9424 -67677.2361 -782.1067 0.0000 0.0000 22181.2207 -27079.5968 313.4540 -49260.8175 -26911.7052 311.7718 -326.2163 -317.9670 312069.5261 7.8175 8.2077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42635000 PRESSURE: 42635500 90.7011 -288.834 519.656 -288.834 -204.001 165.186 519.656 165.186 57.2584 GPRESSURE: 42635500 156.209 -523.998 618.761 -217.879 -137.984 -50.6904 549.591 -59.0641 92.1546 PRESSAVG: 42635500 -80.6606 -4.89483 50.3132 -4.89483 118.806 27.9982 50.3132 27.9982 -5.99054 GPRESSAVG: 42635500 -80.8175 -7.09691 51.9734 -5.48009 121.541 28.5576 48.747 27.3437 -5.62397 TIMING: 42635500 CPU: 14599.1, 0.00842726/step Wall: 14599.1, 0.00842726/step, 17.2396 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42635500 1906.6242 10407.7443 6853.6013 71.7589 -67744.5898 -594.8147 0.0000 0.0000 21662.5359 -27437.1399 306.1242 -49099.6758 -27266.4887 310.5688 -18.6806 36.7930 309949.3443 10.7181 11.6997 LDB: ============= START OF LOAD BALANCING ============== 14601.4 LDB: ============== END OF LOAD BALANCING =============== 14601.4 LDB: =============== DONE WITH MIGRATION ================ 14601.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14601.7 LDB: Largest compute 131 load 0.040891 is 13.8% of average load 0.296381 LDB: Average compute 0.010240 is 3.5% of average load 0.296381 LDB: TIME 14601.7 LOAD: AVG 0.296381 MAX 0.321188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14601.7 LOAD: AVG 0.296381 MAX 0.321188 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14601.7 LOAD: AVG 0.296381 MAX 0.312406 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14601.7 LDB: =============== DONE WITH MIGRATION ================ 14601.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42636000 -203.555 209.93 -15.0903 209.93 -385.779 -162.045 -15.0903 -162.045 -341.934 GPRESSURE: 42636000 -80.5485 347.544 -18.7126 142.244 -401.072 -188.859 158.519 -212.003 -369.247 PRESSAVG: 42636000 -46.3323 -28.5615 32.1996 -28.5615 81.0821 -9.19729 32.1996 -9.19729 -0.778175 GPRESSAVG: 42636000 -45.8704 -28.6331 34.0312 -28.3858 81.6917 -10.5683 32.4577 -10.1714 -1.35074 TIMING: 42636000 CPU: 14603.4, 0.00847765/step Wall: 14603.4, 0.00847765/step, 17.3415 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42636000 1863.7350 10449.9980 6855.3983 88.0724 -67450.4466 -846.9469 0.0000 0.0000 21971.3058 -27068.8840 310.4876 -49040.1897 -26895.7605 310.2187 -310.4224 -283.6224 311634.0064 11.3239 11.4902 PRESSURE: 42636500 -238.186 -5.98174 69.9148 -5.98174 -126.142 -21.2848 69.9148 -21.2848 -740.219 GPRESSURE: 42636500 -373.631 98.0382 -26.2343 77.7252 -18.2993 86.6724 -9.8638 -168.93 -658.783 PRESSAVG: 42636500 -28.5743 14.7291 53.9976 14.7291 82.0251 -24.9665 53.9976 -24.9665 -16.9303 GPRESSAVG: 42636500 -26.932 15.4287 52.5474 14.7516 82.8832 -23.4519 54.2886 -25.4664 -16.4217 TIMING: 42636500 CPU: 14607.6, 0.00839532/step Wall: 14607.6, 0.00839532/step, 17.1719 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42636500 1866.0563 10316.5893 6867.7304 71.1932 -67664.1253 -736.2501 0.0000 0.0000 22063.2312 -27215.5750 311.7867 -49278.8063 -27039.2086 311.3714 -368.1825 -350.2378 311145.9018 12.1735 13.1765 PRESSURE: 42637000 -295.408 -109.184 -282.485 -109.184 165.638 -188.751 -282.485 -188.751 134.033 GPRESSURE: 42637000 -130.241 -0.885503 -197.643 -59.0769 157.653 -148.374 -197.133 -373.114 -10.9426 PRESSAVG: 42637000 13.5079 8.09082 21.7979 8.09082 23.3857 2.93255 21.7979 2.93255 29.128 GPRESSAVG: 42637000 13.6018 9.37643 22.6163 8.1315 24.3892 2.12462 23.0124 2.91024 29.7462 TIMING: 42637000 CPU: 14611.8, 0.00842756/step Wall: 14611.8, 0.00842756/step, 17.2367 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42637000 1924.8155 10380.9698 6878.3228 97.8593 -67744.4380 -741.8456 0.0000 0.0000 21845.5991 -27358.7172 308.7112 -49204.3162 -27191.3355 309.5139 1.4208 5.4899 310828.2834 22.0072 22.5791 LDB: ============= START OF LOAD BALANCING ============== 14614.8 LDB: ============== END OF LOAD BALANCING =============== 14614.8 LDB: =============== DONE WITH MIGRATION ================ 14614.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14615.2 LDB: Largest compute 952 load 0.039001 is 13.1% of average load 0.296780 LDB: Average compute 0.010247 is 3.5% of average load 0.296780 LDB: TIME 14615.2 LOAD: AVG 0.29678 MAX 0.323096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14615.2 LOAD: AVG 0.29678 MAX 0.323096 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14615.2 LOAD: AVG 0.29678 MAX 0.313026 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14615.2 LDB: =============== DONE WITH MIGRATION ================ 14615.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42637500 -30.6872 55.4606 -164.644 55.4606 -345.203 -79.4908 -164.644 -79.4908 645.725 GPRESSURE: 42637500 -112.397 89.232 -336.054 -46.2314 -175.53 142.797 -143.149 131.554 593.102 PRESSAVG: 42637500 -2.67915 -25.9226 25.0312 -25.9226 -8.75093 41.5042 25.0312 41.5042 -15.9733 GPRESSAVG: 42637500 -2.97231 -26.6024 23.0143 -24.7998 -6.82922 41.368 25.8828 42.1588 -17.4263 TIMING: 42637500 CPU: 14616, 0.00843292/step Wall: 14616, 0.00843292/step, 17.2465 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42637500 1906.2184 10359.2172 6895.4906 82.2732 -67743.4796 -649.7446 0.0000 0.0000 21925.2406 -27224.7842 309.8366 -49150.0248 -27053.2390 310.7756 89.9448 101.7248 310293.4738 -9.1345 -9.0760 PRESSURE: 42638000 302.654 77.4314 -497.552 77.4314 498.859 -92.4473 -497.552 -92.4473 187.107 GPRESSURE: 42638000 365.115 -40.8178 -520.493 63.7304 549.399 -187.474 -309.986 185.762 153.036 PRESSAVG: 42638000 -20.7663 -7.69361 24.101 -7.69361 59.9094 23.038 24.101 23.038 35.1773 GPRESSAVG: 42638000 -21.6712 -9.35601 23.152 -7.54894 59.7496 22.5517 24.3069 23.4085 35.805 TIMING: 42638000 CPU: 14620.2, 0.00844488/step Wall: 14620.2, 0.00844488/step, 17.2698 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42638000 1843.9955 10407.8832 6771.6791 87.5505 -67903.9179 -581.4179 0.0000 0.0000 21969.9066 -27404.3209 310.4678 -49374.2275 -27228.6927 310.6440 329.5402 355.8499 310960.5943 24.7735 24.6278 PRESSURE: 42638500 542.793 72.1477 349.177 72.1477 29.2994 386.434 349.177 386.434 577.024 GPRESSURE: 42638500 609.605 23.1892 241.017 33.5156 162.933 343.16 236.567 250.378 431.626 PRESSAVG: 42638500 21.8226 -31.6849 3.25684 -31.6849 -62.8658 4.87305 3.25684 4.87305 18.9937 GPRESSAVG: 42638500 24.0607 -31.8706 4.73064 -29.235 -62.5811 3.23937 2.55421 4.38842 18.1584 TIMING: 42638500 CPU: 14624.4, 0.0084117/step Wall: 14624.4, 0.0084117/step, 17.2007 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42638500 1840.5351 10436.3409 6833.6007 74.6249 -67921.3267 -406.9669 0.0000 0.0000 22036.8823 -27106.3098 311.4143 -49143.1921 -26929.2066 310.6737 383.0391 401.3881 311572.6998 -7.3499 -6.7873 LDB: ============= START OF LOAD BALANCING ============== 14628.3 LDB: ============== END OF LOAD BALANCING =============== 14628.3 LDB: =============== DONE WITH MIGRATION ================ 14628.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14628.7 LDB: Largest compute 128 load 0.040452 is 13.7% of average load 0.295094 LDB: Average compute 0.010189 is 3.5% of average load 0.295094 LDB: TIME 14628.7 LOAD: AVG 0.295094 MAX 0.315528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14628.7 LOAD: AVG 0.295094 MAX 0.315528 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14628.7 LOAD: AVG 0.295094 MAX 0.311038 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14628.7 LDB: =============== DONE WITH MIGRATION ================ 14628.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42639000 152.499 -131.441 222.556 -131.441 13.1492 15.2999 222.556 15.2999 -341.203 GPRESSURE: 42639000 203.193 -198.715 164.106 -23.3656 -86.3075 -37.6117 146.342 58.306 -255.484 PRESSAVG: 42639000 59.133 -39.2184 6.71366 -39.2184 -70.9293 6.39014 6.71366 6.39014 -13.2765 GPRESSAVG: 42639000 58.063 -39.0518 4.66596 -38.8774 -71.1553 6.34561 6.97705 4.40591 -12.0696 TIMING: 42639000 CPU: 14628.7, 0.00849686/step Wall: 14628.7, 0.00849686/step, 17.3737 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42639000 1916.3585 10358.7012 6827.1799 89.6840 -68105.2122 -369.2246 0.0000 0.0000 21646.2660 -27636.2471 305.8943 -49282.5131 -27478.1522 309.9956 -58.5184 -46.1996 309815.8073 -8.3576 -8.3873 PRESSURE: 42639500 -285.959 -136.608 50.9344 -136.608 -872.626 287.278 50.9344 287.278 85.9911 GPRESSURE: 42639500 -226.951 -148.863 -100.072 -166.472 -781.695 460.902 6.56247 81.8605 -14.3831 PRESSAVG: 42639500 8.95391 -28.4587 -27.1021 -28.4587 43.6933 62.3349 -27.1021 62.3349 13.8165 GPRESSAVG: 42639500 7.15555 -24.9702 -26.4897 -31.0494 43.4129 62.9022 -27.9698 61.2319 14.1979 TIMING: 42639500 CPU: 14632.9, 0.00846737/step Wall: 14632.9, 0.00846737/step, 17.3123 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42639500 1870.5488 10478.5544 6827.6567 93.0695 -67556.0072 -765.0311 0.0000 0.0000 21858.9832 -27192.2257 308.9003 -49051.2089 -27034.5143 310.2181 -357.5310 -341.0094 311679.3143 22.1546 21.5888 PRESSURE: 42640000 -454.342 -270.386 -38.5989 -270.386 25.9312 320.356 -38.5989 320.356 411.071 GPRESSURE: 42640000 -228.472 -382.406 -64.9302 -301.486 9.06048 335.157 110.263 324.709 313.845 PRESSAVG: 42640000 -82.5886 -12.57 -94.0834 -12.57 8.78638 72.8284 -94.0834 72.8284 -14.7621 GPRESSAVG: 42640000 -81.4092 -11.8039 -94.1838 -11.9955 10.6713 71.1395 -93.7639 75.3801 -15.622 TIMING: 42640000 CPU: 14637.1, 0.00840477/step Wall: 14637.1, 0.00840477/step, 17.1831 hours remaining, 3839.011719 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: 42640000 1865.0287 10343.7413 6787.6753 73.6705 -67940.4025 -460.5147 0.0000 0.0000 21877.8618 -27452.9395 309.1671 -49330.8013 -27280.2581 310.4010 -5.7800 31.4777 311389.4398 -29.5214 -28.7866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42640000 WRITING COORDINATES TO DCD FILE AT STEP 42640000 WRITING COORDINATES TO RESTART FILE AT STEP 42640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14641.9 LDB: ============== END OF LOAD BALANCING =============== 14641.9 LDB: =============== DONE WITH MIGRATION ================ 14641.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14642.2 LDB: Largest compute 754 load 0.038335 is 12.9% of average load 0.296262 LDB: Average compute 0.010228 is 3.5% of average load 0.296262 LDB: TIME 14642.2 LOAD: AVG 0.296262 MAX 0.325949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14642.2 LOAD: AVG 0.296262 MAX 0.325949 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14642.2 LOAD: AVG 0.296262 MAX 0.312217 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14642.2 LDB: =============== DONE WITH MIGRATION ================ 14642.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42640500 263.977 285.579 -207.662 285.579 407.885 -190.693 -207.662 -190.693 -313.948 GPRESSURE: 42640500 320.181 276.561 -181.89 157.901 227.268 -313.121 -348.93 -98.5386 -96.5096 PRESSAVG: 42640500 38.3728 14.2751 -22.914 14.2751 20.0004 3.72732 -22.914 3.72732 21.6914 GPRESSAVG: 42640500 37.3226 14.3737 -22.7918 15.6233 21.3744 3.50691 -22.1145 3.19414 22.3325 TIMING: 42640500 CPU: 14641.3, 0.0084408/step Wall: 14641.3, 0.00844079/step, 17.2556 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42640500 1880.8348 10277.6906 6837.9034 73.1615 -67568.3242 -749.9036 0.0000 0.0000 22078.6768 -27169.9608 312.0049 -49248.6376 -26986.7733 310.4663 119.3050 150.3133 310987.8605 26.6882 27.0098 PRESSURE: 42641000 12.3843 226.236 576.144 226.236 -519.359 81.8055 576.144 81.8055 -423.965 GPRESSURE: 42641000 35.6181 227.773 515.751 262.148 -482.75 47.0703 521.465 -196.627 -455.274 PRESSAVG: 42641000 24.2273 44.0888 -3.10608 44.0888 -86.051 45.1303 -3.10608 45.1303 -46.4402 GPRESSAVG: 42641000 24.4757 45.708 -3.06464 43.2758 -85.8812 44.4866 -4.0993 44.1208 -46.1597 TIMING: 42641000 CPU: 14645.5, 0.00839409/step Wall: 14645.5, 0.00839409/step, 17.1589 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42641000 1852.3030 10391.4207 6903.5903 95.4287 -67968.2440 -471.2812 0.0000 0.0000 22010.8864 -27185.8961 311.0470 -49196.7826 -27020.0031 310.4749 -310.3131 -300.8020 311961.8755 -36.0880 -35.8551 PRESSURE: 42641500 -88.8929 -138.976 43.4703 -138.976 -173.382 12.5915 43.4703 12.5915 -145.696 GPRESSURE: 42641500 -194.768 -110.219 98.4153 -131.647 21.3265 46.3114 12.5629 -10.9895 -131.92 PRESSAVG: 42641500 62.5759 25.9568 -3.57716 25.9568 -87.7791 32.5937 -3.57716 32.5937 -29.7852 GPRESSAVG: 42641500 61.0325 25.2519 -4.53869 26.4112 -90.0993 31.8398 -3.20146 31.7649 -31.5611 TIMING: 42641500 CPU: 14649.7, 0.00837509/step Wall: 14649.7, 0.00837509/step, 17.1189 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42641500 1859.5367 10474.4125 6862.5554 79.4253 -67653.4320 -749.2908 0.0000 0.0000 21883.1520 -27243.6409 309.2419 -49126.7930 -27079.5541 310.1384 -135.9902 -101.7871 310362.0359 -18.3295 -20.2093 LDB: ============= START OF LOAD BALANCING ============== 14655.3 LDB: ============== END OF LOAD BALANCING =============== 14655.3 LDB: =============== DONE WITH MIGRATION ================ 14655.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14655.6 LDB: Largest compute 952 load 0.038662 is 13.0% of average load 0.296450 LDB: Average compute 0.010238 is 3.5% of average load 0.296450 LDB: TIME 14655.6 LOAD: AVG 0.29645 MAX 0.329232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14655.7 LOAD: AVG 0.29645 MAX 0.329232 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14655.7 LOAD: AVG 0.29645 MAX 0.311998 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14655.7 LDB: =============== DONE WITH MIGRATION ================ 14655.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42642000 -315.528 139.393 -31.9384 139.393 -765.352 10.8771 -31.9384 10.8771 121.408 GPRESSURE: 42642000 -73.881 352.024 -191.039 234.78 -785.793 96.9676 -158.984 155.471 -32.5715 PRESSAVG: 42642000 56.7332 19.3542 16.9076 19.3542 -32.2684 -54.7697 16.9076 -54.7697 5.20348 GPRESSAVG: 42642000 58.6734 20.1585 15.5807 17.6 -33.5037 -54.9641 17.2856 -55.3831 5.68654 TIMING: 42642000 CPU: 14653.9, 0.00843605/step Wall: 14653.9, 0.00843605/step, 17.2424 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42642000 1931.3141 10294.1181 6828.6365 86.4343 -67503.4233 -885.5992 0.0000 0.0000 22003.9342 -27244.5853 310.9487 -49248.5195 -27078.3110 310.6280 -319.8239 -297.4153 311449.5211 9.8894 10.2854 PRESSURE: 42642500 804.363 -0.275115 62.8041 -0.275115 35.1334 -430.33 62.8041 -430.33 -80.3168 GPRESSURE: 42642500 777.423 103.558 19.0486 -40.1506 91.7838 -287.65 -166.994 -512.43 -14.0349 PRESSAVG: 42642500 107.269 77.5481 48.2277 77.5481 -103.471 71.4904 48.2277 71.4904 -12.8664 GPRESSAVG: 42642500 105.581 75.581 48.5321 78.209 -103.823 72.8076 46.9371 70.1038 -11.505 TIMING: 42642500 CPU: 14658.1, 0.00841491/step Wall: 14658.1, 0.00841491/step, 17.198 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42642500 1900.4475 10421.9554 6815.1931 73.7261 -67849.9376 -524.7434 0.0000 0.0000 21854.4856 -27308.8733 308.8368 -49163.3589 -27147.6774 310.5304 253.0598 285.0574 310619.8179 -3.0228 -3.2492 PRESSURE: 42643000 -116.02 -76.6177 2.78667 -76.6177 6.79172 -202.724 2.78667 -202.724 -300.199 GPRESSURE: 42643000 -22.4107 143.107 72.9391 39.873 63.2436 -271.524 73.4865 -157.839 -430.366 PRESSAVG: 42643000 -11.8084 34.2457 16.8547 34.2457 5.08317 2.87536 16.8547 2.87536 29.2763 GPRESSAVG: 42643000 -12.7294 36.677 17.6205 36.5737 5.51947 0.551907 19.6578 3.68207 29.3308 TIMING: 42643000 CPU: 14662.4, 0.00842755/step Wall: 14662.4, 0.00842755/step, 17.2226 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42643000 1898.6380 10381.8848 6878.0760 80.3558 -68042.7372 -631.7108 0.0000 0.0000 21897.5266 -27537.9668 309.4450 -49435.4935 -27369.0208 309.9512 -136.4759 -129.8445 310584.6078 7.5170 7.3736 PRESSURE: 42643500 350.137 -149.837 -89.5182 -149.837 221.535 -87.084 -89.5182 -87.084 400.594 GPRESSURE: 42643500 502.101 11.8459 -23.6911 -152.412 150.256 139.659 122.924 -144.247 354.164 PRESSAVG: 42643500 43.8108 36.1553 -43.0024 36.1553 -4.66414 13.4558 -43.0024 13.4558 8.58908 GPRESSAVG: 42643500 43.1226 36.3866 -41.8633 33.2015 -6.505 13.5348 -40.798 12.8073 8.08301 TIMING: 42643500 CPU: 14666.6, 0.00843852/step Wall: 14666.6, 0.00843852/step, 17.2439 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42643500 1870.4754 10452.7095 6825.6775 75.6731 -68010.9654 -518.5638 0.0000 0.0000 21922.5705 -27382.4233 309.7989 -49304.9938 -27210.4374 308.2078 324.0887 335.5071 310412.1370 15.9119 14.9002 LDB: ============= START OF LOAD BALANCING ============== 14668.8 LDB: ============== END OF LOAD BALANCING =============== 14668.8 LDB: =============== DONE WITH MIGRATION ================ 14668.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14669.1 LDB: Largest compute 952 load 0.039726 is 13.5% of average load 0.295045 LDB: Average compute 0.010196 is 3.5% of average load 0.295045 LDB: TIME 14669.1 LOAD: AVG 0.295045 MAX 0.324603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14669.2 LOAD: AVG 0.295045 MAX 0.324603 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14669.2 LOAD: AVG 0.295045 MAX 0.310891 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14669.2 LDB: =============== DONE WITH MIGRATION ================ 14669.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42644000 -689.286 -103.495 564.991 -103.495 -613.574 -13.9576 564.991 -13.9576 85.8201 GPRESSURE: 42644000 -614.776 -84.947 599.485 -134.082 -751.715 -37.7457 261.931 102.498 148.724 PRESSAVG: 42644000 45.0269 45.5028 43.1997 45.5028 -57.549 6.03851 43.1997 6.03851 -25.3824 GPRESSAVG: 42644000 46.2611 46.8939 42.5421 44.2868 -55.4883 5.1069 41.8514 4.95441 -27.306 TIMING: 42644000 CPU: 14670.8, 0.00843365/step Wall: 14670.8, 0.00843365/step, 17.2328 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42644000 1925.8417 10284.5449 6858.8424 97.8376 -67595.4337 -618.7125 0.0000 0.0000 21908.1159 -27138.9636 309.5946 -49047.0795 -26976.8713 310.2020 -405.6798 -405.9220 311210.3162 -12.6348 -12.1777 PRESSURE: 42644500 -323.749 154.014 -353.601 154.014 88.221 38.4168 -353.601 38.4168 199.926 GPRESSURE: 42644500 -419.641 129.645 -224.617 75.1998 248.653 92.5158 -394.32 17.7925 224.282 PRESSAVG: 42644500 -8.46243 22.7968 -18.8093 22.7968 33.9922 -28.3525 -18.8093 -28.3525 10.8832 GPRESSAVG: 42644500 -9.5622 25.2783 -17.6006 23.1963 36.2954 -29.767 -21.9833 -26.9286 11.5992 TIMING: 42644500 CPU: 14675, 0.00840599/step Wall: 14675, 0.00840599/step, 17.1751 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42644500 1845.7654 10202.7281 6859.9611 79.3957 -67913.6916 -421.1353 0.0000 0.0000 21917.4038 -27429.5728 309.7259 -49346.9766 -27258.3820 309.0631 -11.8672 17.7646 311338.1271 12.1377 12.7775 WRITING COORDINATES TO DCD FILE AT STEP 42645000 WRITING COORDINATES TO RESTART FILE AT STEP 42645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42645000 197.245 -147.624 132.757 -147.624 -282.145 -14.9742 132.757 -14.9742 -164.522 GPRESSURE: 42645000 160.894 -52.8841 30.7915 -60.207 -241.102 126.103 37.1521 54.3542 -93.7957 PRESSAVG: 42645000 -7.06135 10.2723 -33.8318 10.2723 -27.0492 2.39728 -33.8318 2.39728 9.27467 GPRESSAVG: 42645000 -6.17387 9.57058 -34.4025 10.5256 -27.0992 0.836196 -32.2092 4.59082 8.15489 TIMING: 42645000 CPU: 14679.2, 0.00847975/step Wall: 14679.2, 0.00847975/step, 17.3246 hours remaining, 3839.011719 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: 42645000 1867.0815 10297.9219 6855.2442 82.1945 -67752.0481 -551.7723 0.0000 0.0000 21982.3357 -27219.0427 310.6435 -49201.3784 -27045.9956 309.4705 -83.1403 -58.0013 311460.1793 -8.2786 -8.3727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42645000 LDB: ============= START OF LOAD BALANCING ============== 14682.3 LDB: ============== END OF LOAD BALANCING =============== 14682.3 LDB: =============== DONE WITH MIGRATION ================ 14682.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14682.6 LDB: Largest compute 2937 load 0.038909 is 13.2% of average load 0.295541 LDB: Average compute 0.010214 is 3.5% of average load 0.295541 LDB: TIME 14682.6 LOAD: AVG 0.295541 MAX 0.324162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14682.6 LOAD: AVG 0.295541 MAX 0.324162 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14682.6 LOAD: AVG 0.295541 MAX 0.310921 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14682.7 LDB: =============== DONE WITH MIGRATION ================ 14682.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42645500 -490.187 -153.632 209.369 -153.632 -656.84 -233.184 209.369 -233.184 139.164 GPRESSURE: 42645500 -446.191 -324.63 141.27 -120.308 -598.619 -187.534 229.077 -38.2769 54.6408 PRESSAVG: 42645500 15.0068 5.33809 6.26232 5.33809 -22.2363 -31.0577 6.26232 -31.0577 2.5314 GPRESSAVG: 42645500 13.4194 3.20835 5.59411 5.97757 -19.1901 -28.1648 6.95326 -29.9295 2.59677 TIMING: 42645500 CPU: 14683.4, 0.00839583/step Wall: 14683.4, 0.00839583/step, 17.152 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42645500 1912.9170 10417.1209 6853.8600 88.8499 -67915.6901 -594.6149 0.0000 0.0000 22059.6262 -27177.9310 311.7357 -49237.5572 -26998.1226 310.5164 -335.9544 -330.0563 311161.8563 -1.5660 -1.0580 PRESSURE: 42646000 -147.053 446.466 -397.162 446.466 -706.536 -803.753 -397.162 -803.753 -441.824 GPRESSURE: 42646000 -180.234 252.635 -504.188 367.695 -664.35 -876.682 -86.8285 -682.304 -363.912 PRESSAVG: 42646000 39.7605 2.29908 34.9948 2.29908 -43.0315 13.7655 34.9948 13.7655 1.66692 GPRESSAVG: 42646000 39.213 1.69485 34.0991 2.33048 -41.7842 13.4188 35.5021 13.0033 1.31914 TIMING: 42646000 CPU: 14687.6, 0.00834333/step Wall: 14687.6, 0.00834333/step, 17.0436 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42646000 1895.9313 10373.3953 6844.7609 74.5227 -67747.0597 -643.5228 0.0000 0.0000 21816.1560 -27385.8163 308.2951 -49201.9723 -27210.3894 310.1910 -431.8043 -402.8324 310405.5654 -0.5347 -0.4174 PRESSURE: 42646500 -400.529 0.102776 92.3728 0.102776 -486.48 21.5775 92.3728 21.5775 88.2226 GPRESSURE: 42646500 -541.54 -27.0798 92.8556 159.052 -332.072 109.39 4.54392 58.779 58.098 PRESSAVG: 42646500 66.6846 41.05 1.804 41.05 -66.1202 2.78331 1.804 2.78331 16.3847 GPRESSAVG: 42646500 68.4612 40.2014 5.64266 41.6882 -66.584 2.36044 -0.984431 3.64477 16.6034 TIMING: 42646500 CPU: 14691.7, 0.00829061/step Wall: 14691.7, 0.00829061/step, 16.9347 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42646500 1841.8985 10363.7689 6859.0978 83.5982 -67721.7999 -708.2728 0.0000 0.0000 21814.0983 -27467.6111 308.2660 -49281.7093 -27305.9781 308.9918 -266.2619 -271.8379 311556.8866 5.6497 6.1602 LDB: ============= START OF LOAD BALANCING ============== 14695.6 LDB: ============== END OF LOAD BALANCING =============== 14695.6 LDB: =============== DONE WITH MIGRATION ================ 14695.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14696 LDB: Largest compute 138 load 0.039749 is 13.4% of average load 0.296315 LDB: Average compute 0.010221 is 3.4% of average load 0.296315 LDB: TIME 14696 LOAD: AVG 0.296315 MAX 0.322068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14696 LOAD: AVG 0.296315 MAX 0.322068 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14696 LOAD: AVG 0.296315 MAX 0.312166 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14696 LDB: =============== DONE WITH MIGRATION ================ 14696 Info: useSync: 1 useProxySync: 0 PRESSURE: 42647000 479.783 -65.0865 155.358 -65.0865 934.927 -65.5355 155.358 -65.5355 256.649 GPRESSURE: 42647000 431.236 4.98679 168.57 -32.3921 816.173 111.607 141.608 -52.793 466.687 PRESSAVG: 42647000 -1.33535 3.08544 -35.3507 3.08544 -72.886 31.3859 -35.3507 31.3859 -6.71332 GPRESSAVG: 42647000 -0.868369 2.76266 -36.6973 1.44878 -73.7819 31.7463 -35.8699 30.2176 -6.34329 TIMING: 42647000 CPU: 14695.9, 0.00829267/step Wall: 14695.9, 0.00829267/step, 16.9378 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42647000 1867.9095 10366.0882 6800.2211 91.1683 -67779.6439 -538.5188 0.0000 0.0000 21844.0227 -27348.7528 308.6889 -49192.7755 -27180.0313 308.7432 557.1200 571.3654 310059.6860 -26.9782 -26.9979 PRESSURE: 42647500 -33.9277 -35.9554 245.291 -35.9554 -190.875 -230.344 245.291 -230.344 -0.462774 GPRESSURE: 42647500 -87.7004 -39.385 244.163 -38.0811 -134.075 -162.584 249.762 -205.6 53.5802 PRESSAVG: 42647500 43.7817 -2.01499 68.1069 -2.01499 -55.3105 5.2137 68.1069 5.2137 -5.85744 GPRESSAVG: 42647500 43.9592 -1.05185 67.1821 -3.88307 -55.1889 4.8002 68.2918 6.00811 -6.22263 TIMING: 42647500 CPU: 14700, 0.00827118/step Wall: 14700, 0.00827118/step, 16.8927 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42647500 1846.3517 10342.7852 6851.2032 92.6579 -67613.4426 -625.3250 0.0000 0.0000 22011.3181 -27094.4515 311.0531 -49105.7696 -26926.9439 310.7371 -75.0884 -56.0652 311411.9646 -5.7954 -5.8174 PRESSURE: 42648000 306.777 -174.83 -59.4752 -174.83 -314.924 73.9927 -59.4752 73.9927 796.906 GPRESSURE: 42648000 158.696 -22.4361 -37.2502 154.547 -131.431 -16.1967 -113.364 70.1675 861.541 PRESSAVG: 42648000 -28.4337 35.7957 -83.2719 35.7957 16.683 -52.2762 -83.2719 -52.2762 -11.6956 GPRESSAVG: 42648000 -30.7121 33.8503 -81.2327 36.6746 19.6948 -51.6691 -84.1328 -54.2716 -10.7998 TIMING: 42648000 CPU: 14704.2, 0.00828651/step Wall: 14704.2, 0.00828651/step, 16.9229 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42648000 1833.0935 10429.5986 6865.0933 80.1340 -67985.0363 -479.6773 0.0000 0.0000 21985.1521 -27271.6422 310.6833 -49256.7942 -27107.6869 310.5006 262.9197 296.2685 310150.3549 -7.8154 -7.2724 LDB: ============= START OF LOAD BALANCING ============== 14708.9 LDB: ============== END OF LOAD BALANCING =============== 14708.9 LDB: =============== DONE WITH MIGRATION ================ 14708.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14709.2 LDB: Largest compute 754 load 0.041665 is 14.1% of average load 0.296457 LDB: Average compute 0.010246 is 3.5% of average load 0.296457 LDB: TIME 14709.2 LOAD: AVG 0.296457 MAX 0.324209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14709.2 LOAD: AVG 0.296457 MAX 0.324209 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14709.2 LOAD: AVG 0.296457 MAX 0.311708 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14709.2 LDB: =============== DONE WITH MIGRATION ================ 14709.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42648500 -99.8869 -281.432 188.647 -281.432 -148.652 -491.437 188.647 -491.437 295.228 GPRESSURE: 42648500 -16.6905 -33.376 146.323 -333.117 90.1222 -438.132 -20.525 -312.938 48.1969 PRESSAVG: 42648500 -27.8204 7.39328 -25.5047 7.39328 58.9744 -75.0153 -25.5047 -75.0153 13.0624 GPRESSAVG: 42648500 -28.961 7.85587 -26.3474 4.03662 60.1597 -76.278 -21.9182 -74.5301 13.4435 TIMING: 42648500 CPU: 14708.4, 0.00836653/step Wall: 14708.4, 0.00836654/step, 17.0852 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42648500 1871.6872 10349.9496 6824.4410 88.9660 -67390.8385 -963.8252 0.0000 0.0000 21937.1562 -27282.4637 310.0050 -49219.6199 -27099.1465 310.5163 15.5632 40.5429 310348.3223 14.7388 14.8807 PRESSURE: 42649000 635.407 -188.958 9.84263 -188.958 286.971 252.614 9.84263 252.614 585.558 GPRESSURE: 42649000 756.497 46.419 74.6119 -128.873 210.439 80.2026 -85.6358 257.3 584.109 PRESSAVG: 42649000 -28.0965 -11.6383 -20.3284 -11.6383 45.9912 -24.0773 -20.3284 -24.0773 -30.0907 GPRESSAVG: 42649000 -28.5152 -12.9835 -19.1789 -10.7341 48.3788 -24.3308 -21.9534 -22.9712 -28.8 TIMING: 42649000 CPU: 14712.5, 0.00837623/step Wall: 14712.5, 0.00837623/step, 17.1038 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42649000 1835.6232 10339.2622 6842.7701 88.9665 -67794.3153 -551.4135 0.0000 0.0000 21988.7674 -27250.3393 310.7344 -49239.1068 -27084.9004 310.8515 502.6451 517.0149 309877.0258 -4.0653 -2.9788 PRESSURE: 42649500 -169.034 394.286 346.992 394.286 -165.15 -12.6553 346.992 -12.6553 -61.4663 GPRESSURE: 42649500 -210.622 389.113 315.878 153.973 -91.5279 -135.579 133.072 42.7885 -16.9558 PRESSAVG: 42649500 53.2914 6.36411 28.7139 6.36411 -43.5017 -54.0121 28.7139 -54.0121 -27.442 GPRESSAVG: 42649500 54.2862 5.75665 28.8021 3.19636 -43.8007 -55.6589 28.5821 -54.1661 -28.3655 TIMING: 42649500 CPU: 14716.7, 0.00840469/step Wall: 14716.7, 0.00840469/step, 17.1607 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42649500 1890.0938 10377.9782 6887.1632 86.8699 -67675.8891 -582.3646 0.0000 0.0000 22031.3888 -26984.7598 311.3367 -49016.1486 -26816.1091 311.1486 -131.8834 -106.3685 312600.9325 -5.8841 -5.9600 LDB: ============= START OF LOAD BALANCING ============== 14722.3 LDB: ============== END OF LOAD BALANCING =============== 14722.3 LDB: =============== DONE WITH MIGRATION ================ 14722.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14722.7 LDB: Largest compute 138 load 0.039846 is 13.5% of average load 0.295817 LDB: Average compute 0.010195 is 3.4% of average load 0.295817 LDB: TIME 14722.7 LOAD: AVG 0.295817 MAX 0.320809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14722.7 LOAD: AVG 0.295817 MAX 0.320809 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14722.7 LOAD: AVG 0.295817 MAX 0.311789 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14722.7 LDB: =============== DONE WITH MIGRATION ================ 14722.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42650000 WRITING COORDINATES TO RESTART FILE AT STEP 42650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42650000 -491.595 252.371 346.294 252.371 -84.0256 78.7022 346.294 78.7022 331.599 GPRESSURE: 42650000 -223.235 217.438 395.98 203.566 -145.487 -7.6607 205.145 86.3591 231.626 PRESSAVG: 42650000 24.6632 31.4761 33.5964 31.4761 -15.1002 -47.9859 33.5964 -47.9859 1.53104 GPRESSAVG: 42650000 24.835 31.2989 35.2156 35.7283 -18.3213 -47.6819 33.7184 -46.7174 2.02731 TIMING: 42650000 CPU: 14721, 0.00844071/step Wall: 14721, 0.00844071/step, 17.2331 hours remaining, 3839.011719 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: 42650000 1892.4648 10393.2968 6836.9746 101.9490 -67610.6296 -538.9074 0.0000 0.0000 21917.1590 -27007.6929 309.7224 -48924.8519 -26849.7681 310.6224 -81.3406 -45.6987 310986.6739 3.6980 2.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42650000 PRESSURE: 42650500 201.939 -459.486 -233.789 -459.486 -302.926 -100.31 -233.789 -100.31 -240.024 GPRESSURE: 42650500 144.333 -469.7 -207.649 -323.454 -252.184 -129.976 -185.016 -76.2636 -178.819 PRESSAVG: 42650500 18.2845 -6.37887 -37.0799 -6.37887 -22.8532 -49.1966 -37.0799 -49.1966 -14.2084 GPRESSAVG: 42650500 17.5421 -7.17485 -37.7645 -6.93251 -21.992 -48.1996 -37.0571 -46.5428 -12.3537 TIMING: 42650500 CPU: 14725.1, 0.00834839/step Wall: 14725.1, 0.00834839/step, 17.0435 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42650500 1902.8572 10406.7722 6827.4841 87.5228 -67499.3162 -713.3396 0.0000 0.0000 21950.6414 -27037.3781 310.1956 -48988.0195 -26869.1869 311.4048 -113.6704 -95.5565 311196.5683 -6.2590 -5.6012 PRESSURE: 42651000 128.498 400.029 229.618 400.029 -224.365 -131.178 229.618 -131.178 721.414 GPRESSURE: 42651000 155.843 357.452 234.759 85.2351 -247.387 -142.044 241.288 -246.638 842.144 PRESSAVG: 42651000 77.4595 50.9539 -39.0606 50.9539 -45.7321 -25.0582 -39.0606 -25.0582 4.96306 GPRESSAVG: 42651000 76.8572 51.327 -40.5319 47.7117 -44.4876 -26.1295 -39.929 -26.5776 4.8335 TIMING: 42651000 CPU: 14729.3, 0.00834738/step Wall: 14729.3, 0.00834738/step, 17.0402 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42651000 1836.1915 10328.0125 6851.0797 90.1481 -67626.5950 -574.9619 0.0000 0.0000 22058.7408 -27037.3845 311.7232 -49096.1252 -26860.4011 310.3755 208.5159 250.1997 310142.4863 12.2302 12.4010 PRESSURE: 42651500 79.8802 -170.248 -18.0471 -170.248 660.363 196.434 -18.0471 196.434 338.51 GPRESSURE: 42651500 269.693 -36.173 -60.2049 -157.531 567.142 -63.8699 -125.395 48.3026 251.299 PRESSAVG: 42651500 61.5872 36.5131 -11.6382 36.5131 -50.3652 62.4291 -11.6382 62.4291 -5.75373 GPRESSAVG: 42651500 63.3495 37.0559 -7.90596 38.8723 -49.6232 61.5025 -12.6967 62.4219 -5.50216 TIMING: 42651500 CPU: 14733.5, 0.00839504/step Wall: 14733.5, 0.00839504/step, 17.1364 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42651500 1855.0630 10434.2213 6820.8940 67.9596 -67985.2283 -467.0365 0.0000 0.0000 22182.9243 -27091.2027 313.4781 -49274.1269 -26910.1546 310.6061 359.5844 362.7114 310417.9133 1.8228 2.7414 LDB: ============= START OF LOAD BALANCING ============== 14735.7 LDB: ============== END OF LOAD BALANCING =============== 14735.7 LDB: =============== DONE WITH MIGRATION ================ 14735.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14736.1 LDB: Largest compute 754 load 0.039864 is 13.4% of average load 0.296775 LDB: Average compute 0.010210 is 3.4% of average load 0.296775 LDB: TIME 14736.1 LOAD: AVG 0.296775 MAX 0.33008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14736.1 LOAD: AVG 0.296775 MAX 0.33008 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14736.1 LOAD: AVG 0.296775 MAX 0.313 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14736.1 LDB: =============== DONE WITH MIGRATION ================ 14736.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42652000 0.49578 -116.582 157.082 -116.582 -276.981 23.2057 157.082 23.2057 -81.1155 GPRESSURE: 42652000 -56.1623 -121.951 56.0359 2.22091 -242.112 -108.588 3.47556 -80.3961 -2.61093 PRESSAVG: 42652000 -2.92892 -18.3058 -31.3842 -18.3058 11.5697 -67.1463 -31.3842 -67.1463 2.64554 GPRESSAVG: 42652000 -3.4242 -22.2084 -32.4789 -20.3047 12.2335 -68.8879 -31.4705 -64.8776 3.42003 TIMING: 42652000 CPU: 14737.7, 0.00842785/step Wall: 14737.7, 0.00842786/step, 17.2022 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42652000 1821.5921 10327.5848 6886.4583 79.2161 -67741.2820 -650.5829 0.0000 0.0000 22049.3408 -27227.6727 311.5904 -49277.0135 -27049.4764 311.0190 -119.2003 -100.2951 311146.0872 3.7621 4.0764 PRESSURE: 42652500 649.34 428.919 11.3971 428.919 613.225 77.9979 11.3971 77.9979 808.131 GPRESSURE: 42652500 718.928 257.479 103.063 446.847 731.491 153.862 4.21728 -6.27158 615.516 PRESSAVG: 42652500 -24.3318 26.4469 -13.7585 26.4469 30.231 -16.269 -13.7585 -16.269 13.3394 GPRESSAVG: 42652500 -24.5924 24.9025 -13.9349 26.055 31.7115 -15.6315 -12.3155 -15.7571 12.7286 TIMING: 42652500 CPU: 14741.9, 0.00843102/step Wall: 14741.9, 0.00843102/step, 17.2075 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42652500 1828.2883 10274.3536 6809.9293 76.1992 -67892.3063 -489.6330 0.0000 0.0000 22061.7868 -27331.3820 311.7662 -49393.1688 -27154.4684 311.1461 690.2319 688.6452 309755.3401 6.4129 6.6159 PRESSURE: 42653000 -46.2227 285.307 -149.257 285.307 446.879 368.973 -149.257 368.973 411.395 GPRESSURE: 42653000 30.9598 187.181 -123.352 356.586 581.608 292.497 -217.447 321.046 288.902 PRESSAVG: 42653000 -31.7891 -9.52815 37.6187 -9.52815 67.4256 -8.31819 37.6187 -8.31819 -21.5132 GPRESSAVG: 42653000 -31.6333 -7.30848 37.909 -8.88514 66.7033 -9.13459 36.3932 -8.36869 -22.4522 TIMING: 42653000 CPU: 14746.1, 0.0083978/step Wall: 14746.1, 0.0083978/step, 17.1385 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42653000 1838.7075 10273.3851 6859.9101 92.4412 -68005.8501 -298.3836 0.0000 0.0000 22023.0382 -27216.7517 311.2187 -49239.7899 -27050.7720 310.3014 270.6837 300.4900 311380.3161 4.7078 4.2059 LDB: ============= START OF LOAD BALANCING ============== 14749.2 LDB: ============== END OF LOAD BALANCING =============== 14749.2 LDB: =============== DONE WITH MIGRATION ================ 14749.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14749.5 LDB: Largest compute 754 load 0.039180 is 13.2% of average load 0.296075 LDB: Average compute 0.010198 is 3.4% of average load 0.296075 LDB: TIME 14749.6 LOAD: AVG 0.296075 MAX 0.324238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14749.6 LOAD: AVG 0.296075 MAX 0.324238 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14749.6 LOAD: AVG 0.296075 MAX 0.311613 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14749.6 LDB: =============== DONE WITH MIGRATION ================ 14749.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42653500 -185.234 39.3732 -114.582 39.3732 -161.13 19.9939 -114.582 19.9939 16.3854 GPRESSURE: 42653500 -353.675 -102.897 -142.973 10.929 -51.3829 130.979 -215.043 45.8758 59.0143 PRESSAVG: 42653500 15.3442 -24.3934 30.7376 -24.3934 30.0031 -11.8641 30.7376 -11.8641 -14.9062 GPRESSAVG: 42653500 15.6473 -24.3261 30.7263 -23.9088 30.2862 -11.7943 31.0747 -10.2328 -15.7838 TIMING: 42653500 CPU: 14750.3, 0.00839294/step Wall: 14750.3, 0.00839294/step, 17.1274 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42653500 1854.0676 10344.1509 6834.3356 96.8856 -67833.8345 -509.1944 0.0000 0.0000 21950.2180 -27263.3712 310.1896 -49213.5891 -27107.0728 309.3703 -109.9932 -115.3478 311538.5109 10.1470 10.0499 PRESSURE: 42654000 -116.123 -140.391 46.6442 -140.391 -687.319 181.18 46.6442 181.18 307.991 GPRESSURE: 42654000 -31.9297 -14.4048 -28.5097 -200.826 -680.88 255.433 57.7598 76.1666 271.328 PRESSAVG: 42654000 3.73637 -1.66201 -18.752 -1.66201 -2.98967 -9.88565 -18.752 -9.88565 -12.365 GPRESSAVG: 42654000 3.39068 -0.0463127 -16.4089 -2.42198 -1.88888 -8.55413 -16.3235 -10.3477 -12.9509 TIMING: 42654000 CPU: 14754.5, 0.00837568/step Wall: 14754.5, 0.00837568/step, 17.091 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42654000 1903.1247 10340.3563 6908.3149 76.8262 -67535.8407 -664.4714 0.0000 0.0000 21687.8322 -27283.8578 306.4817 -48971.6900 -27116.6941 309.5272 -165.1501 -147.1603 311617.4432 -3.8728 -3.8164 PRESSURE: 42654500 13.9202 202.151 -285.343 202.151 853.306 240.866 -285.343 240.866 41.1269 GPRESSURE: 42654500 186.144 263.471 -159.257 -18.3595 718.9 312.099 -196.866 282.524 -31.8451 PRESSAVG: 42654500 -22.6835 -39.2624 -4.61479 -39.2624 36.6093 -10.6966 -4.61479 -10.6966 -8.51284 GPRESSAVG: 42654500 -22.346 -38.8547 -4.44811 -39.0588 35.6791 -8.90119 -7.23153 -9.14238 -7.77738 TIMING: 42654500 CPU: 14758.7, 0.00841815/step Wall: 14758.7, 0.00841815/step, 17.1765 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42654500 1825.2844 10356.0507 6844.3530 80.8084 -67846.7111 -409.7605 0.0000 0.0000 21915.5089 -27234.4661 309.6991 -49149.9751 -27068.3114 309.8623 302.7843 291.0663 311302.2482 1.8043 1.8519 LDB: ============= START OF LOAD BALANCING ============== 14762.7 LDB: ============== END OF LOAD BALANCING =============== 14762.7 LDB: =============== DONE WITH MIGRATION ================ 14762.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14763 LDB: Largest compute 754 load 0.039627 is 13.4% of average load 0.295991 LDB: Average compute 0.010196 is 3.4% of average load 0.295991 LDB: TIME 14763 LOAD: AVG 0.295991 MAX 0.325543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14763 LOAD: AVG 0.295991 MAX 0.325543 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14763 LOAD: AVG 0.295991 MAX 0.311924 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14763 LDB: =============== DONE WITH MIGRATION ================ 14763 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42655000 WRITING COORDINATES TO RESTART FILE AT STEP 42655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42655000 -215.732 147.369 59.1483 147.369 183.722 -40.0628 59.1483 -40.0628 -232.646 GPRESSURE: 42655000 -105.374 214.257 -2.56715 56.0091 178.132 250.873 -14.6175 145.079 -196.154 PRESSAVG: 42655000 14.0811 -44.0131 -20.3084 -44.0131 -6.21888 29.5409 -20.3084 29.5409 5.01156 GPRESSAVG: 42655000 13.8161 -45.1187 -20.8208 -43.1238 -10.6925 29.7213 -19.022 29.1876 5.0395 TIMING: 42655000 CPU: 14763.1, 0.00873487/step Wall: 14763.1, 0.00873487/step, 17.8216 hours remaining, 3839.011719 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: 42655000 1829.1414 10248.0851 6877.8125 74.1815 -67623.0017 -764.6559 0.0000 0.0000 22143.8860 -27214.5512 312.9264 -49358.4372 -27025.9159 309.8310 -88.2185 -41.1320 310634.7548 4.2913 2.7211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42655000 PRESSURE: 42655500 154.746 -183.681 90.0526 -183.681 57.9546 -91.5192 90.0526 -91.5192 190.704 GPRESSURE: 42655500 230.811 -69.7761 36.6943 -174.135 168.541 157.042 -43.6493 -59.6586 101.933 PRESSAVG: 42655500 53.4898 55.1665 18.2982 55.1665 -29.2059 -2.30012 18.2982 -2.30012 14.1955 GPRESSAVG: 42655500 53.8313 55.6661 16.7931 56.9478 -26.3737 -2.90591 18.1263 -1.86012 15.2607 TIMING: 42655500 CPU: 14767.3, 0.00834505/step Wall: 14767.3, 0.00834505/step, 17.0251 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42655500 1870.1628 10419.2608 6830.1107 89.7434 -68120.3960 -462.8415 0.0000 0.0000 22060.2467 -27313.7130 311.7445 -49373.9597 -27131.8879 310.4437 134.4681 167.0946 310852.6259 12.8265 14.2394 PRESSURE: 42656000 -235.541 -457.671 80.3592 -457.671 -408.436 267.629 80.3592 267.629 -310.044 GPRESSURE: 42656000 -224.436 -398.509 187.875 -549.032 -351.265 136.273 37.692 195.913 -361.809 PRESSAVG: 42656000 16.2088 49.7148 14.7404 49.7148 31.3168 -7.79244 14.7404 -7.79244 15.5822 GPRESSAVG: 42656000 15.917 47.1711 14.6863 47.4443 31.1955 -6.54775 13.8327 -6.48888 15.3141 TIMING: 42656000 CPU: 14771.5, 0.00839452/step Wall: 14771.5, 0.00839452/step, 17.1248 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42656000 1863.2179 10373.6240 6841.8822 71.8985 -67605.0970 -738.7535 0.0000 0.0000 21887.1311 -27306.0967 309.2981 -49193.2279 -27139.0298 310.1649 -318.0070 -312.5033 310607.8240 21.0359 20.8089 LDB: ============= START OF LOAD BALANCING ============== 14776.2 LDB: ============== END OF LOAD BALANCING =============== 14776.2 LDB: =============== DONE WITH MIGRATION ================ 14776.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14776.6 LDB: Largest compute 754 load 0.042414 is 14.3% of average load 0.296672 LDB: Average compute 0.010214 is 3.4% of average load 0.296672 LDB: TIME 14776.6 LOAD: AVG 0.296672 MAX 0.323209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14776.6 LOAD: AVG 0.296672 MAX 0.323209 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14776.6 LOAD: AVG 0.296672 MAX 0.312859 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14776.6 LDB: =============== DONE WITH MIGRATION ================ 14776.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42656500 386.514 -725.918 112.44 -725.918 381.811 300.827 112.44 300.827 210.588 GPRESSURE: 42656500 471.639 -751 98.8956 -467.816 254.013 217.258 230.217 87.9431 224.636 PRESSAVG: 42656500 -0.907941 -26.9773 -2.73686 -26.9773 24.6384 -48.3989 -2.73686 -48.3989 -4.99974 GPRESSAVG: 42656500 -0.43722 -25.7427 -1.65983 -26.4175 23.4692 -48.0833 -3.57165 -49.3516 -5.02922 TIMING: 42656500 CPU: 14775.7, 0.00842709/step Wall: 14775.7, 0.00842709/step, 17.1901 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42656500 1833.5823 10344.5174 6858.1757 79.0935 -67896.8306 -510.3640 0.0000 0.0000 21886.4314 -27405.3943 309.2882 -49291.8257 -27231.1735 309.4312 326.3044 316.7628 310044.0828 6.2436 6.0009 PRESSURE: 42657000 1.44381 -170.575 -101.709 -170.575 -355.491 227.896 -101.709 227.896 512.179 GPRESSURE: 42657000 -61.626 -325.131 -102.867 -11.3079 -110.296 46.7437 -150.082 232.578 425.495 PRESSAVG: 42657000 -4.90474 -32.5315 47.351 -32.5315 24.3139 -3.52312 47.351 -3.52312 -15.6966 GPRESSAVG: 42657000 -6.69159 -30.3893 47.0444 -35.4041 24.6947 -2.52391 47.8038 -4.26145 -14.9659 TIMING: 42657000 CPU: 14779.9, 0.00837289/step Wall: 14779.9, 0.00837289/step, 17.0784 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42657000 1818.1020 10202.2208 6838.7790 67.9864 -67953.0646 -538.7956 0.0000 0.0000 22150.7970 -27413.9749 313.0241 -49564.7719 -27238.3445 309.8538 52.7104 84.5244 310335.1134 1.2375 1.0124 PRESSURE: 42657500 -711.246 196.245 8.75626 196.245 -446.13 -310.578 8.75626 -310.578 -230.986 GPRESSURE: 42657500 -583.957 98.1272 195.981 88.9764 -479.958 -293.825 -155.095 -363.072 -248.893 PRESSAVG: 42657500 -22.7861 -1.54751 11.8905 -1.54751 5.11545 -13.4135 11.8905 -13.4135 13.2627 GPRESSAVG: 42657500 -24.4687 -2.2468 14.2668 -0.95719 6.02466 -13.0667 11.2152 -14.8326 12.4886 TIMING: 42657500 CPU: 14784.1, 0.00837863/step Wall: 14784.1, 0.00837863/step, 17.0889 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42657500 1910.4394 10230.2227 6820.4194 86.8437 -67962.7202 -550.0606 0.0000 0.0000 22041.4592 -27423.3965 311.4790 -49464.8557 -27248.3812 309.5890 -462.7874 -437.6026 312639.3240 -1.4693 -1.9852 LDB: ============= START OF LOAD BALANCING ============== 14789.6 LDB: ============== END OF LOAD BALANCING =============== 14789.6 LDB: =============== DONE WITH MIGRATION ================ 14789.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14790 LDB: Largest compute 754 load 0.038888 is 13.1% of average load 0.296031 LDB: Average compute 0.010195 is 3.4% of average load 0.296031 LDB: TIME 14790 LOAD: AVG 0.296031 MAX 0.320008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14790 LOAD: AVG 0.296031 MAX 0.320008 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14790 LOAD: AVG 0.296031 MAX 0.312183 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14790 LDB: =============== DONE WITH MIGRATION ================ 14790 Info: useSync: 1 useProxySync: 0 PRESSURE: 42658000 368.662 -316.427 -127.82 -316.427 112.472 102.687 -127.82 102.687 966.432 GPRESSURE: 42658000 468.529 -144.603 -197.629 -204.021 134.36 75.6563 -80.2407 57.9326 855.816 PRESSAVG: 42658000 -29.1696 88.6353 -8.26981 88.6353 -0.923684 -50.8172 -8.26981 -50.8172 -11.1012 GPRESSAVG: 42658000 -28.7175 87.6322 -8.31012 91.3489 -1.10752 -52.7804 -7.83289 -50.8783 -10.6129 TIMING: 42658000 CPU: 14788.2, 0.00838036/step Wall: 14788.2, 0.00838036/step, 17.0913 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42658000 1865.6821 10304.7036 6826.0291 96.5294 -68000.8297 -413.5206 0.0000 0.0000 21925.8288 -27395.5773 309.8450 -49321.4061 -27230.5558 310.2796 482.5218 486.2351 310783.3565 -13.7315 -13.4793 PRESSURE: 42658500 232.305 55.3554 -304.172 55.3554 751.466 -325.529 -304.172 -325.529 -200.419 GPRESSURE: 42658500 154.875 10.5988 -134.297 83.7155 687.907 -284.403 -361.953 -274.587 -26.1001 PRESSAVG: 42658500 -11.5905 -10.6758 -21.7075 -10.6758 7.38305 -78.031 -21.7075 -78.031 5.12906 GPRESSAVG: 42658500 -11.8141 -8.49675 -21.2151 -11.2471 6.84831 -79.2539 -23.1402 -76.1078 6.30253 TIMING: 42658500 CPU: 14792.4, 0.0083604/step Wall: 14792.4, 0.0083604/step, 17.0494 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42658500 1818.0343 10254.1610 6815.1053 77.7060 -68078.2569 -450.5680 0.0000 0.0000 21753.2475 -27810.5707 307.4061 -49563.8182 -27634.5919 309.1117 261.1176 272.2275 309838.6157 0.3072 0.4456 PRESSURE: 42659000 288.775 108.659 -72.4956 108.659 -209.412 130.783 -72.4956 130.783 489.109 GPRESSURE: 42659000 244.775 94.0381 3.67867 200.13 -81.0993 225.578 -21.7336 -64.4448 457.651 PRESSAVG: 42659000 -20.9284 -2.88131 8.77953 -2.88131 -12.64 -21.9831 8.77953 -21.9831 -4.15455 GPRESSAVG: 42659000 -21.4663 -3.24271 10.6597 -2.97693 -11.7381 -19.2015 7.50452 -23.3719 -3.20765 TIMING: 42659000 CPU: 14796.6, 0.0083833/step Wall: 14796.6, 0.0083833/step, 17.0949 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42659000 1819.8909 10321.2574 6852.2805 83.7817 -68063.3738 -529.0928 0.0000 0.0000 21854.8200 -27660.4362 308.8415 -49515.2562 -27498.6332 308.0299 189.4905 207.1090 310487.8215 -12.5743 -12.1373 PRESSURE: 42659500 325.712 -160.287 -92.1034 -160.287 486.32 -179.998 -92.1034 -179.998 -423.765 GPRESSURE: 42659500 339.886 -250.445 -118.057 -81.0485 569.88 -169.922 -76.8929 -73.1944 -461.168 PRESSAVG: 42659500 8.78474 -0.959765 -40.528 -0.959765 33.9228 -0.0440906 -40.528 -0.0440906 13.2546 GPRESSAVG: 42659500 8.41893 1.22835 -41.4182 -3.12841 34.1398 2.5166 -42.8855 2.64242 13.176 TIMING: 42659500 CPU: 14800.8, 0.00838441/step Wall: 14800.8, 0.00838441/step, 17.096 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42659500 1851.8709 10304.2829 6808.7165 87.1409 -67831.8063 -572.0707 0.0000 0.0000 21784.0604 -27567.8053 307.8416 -49351.8657 -27399.3688 309.0840 129.4220 149.5326 311733.1172 18.6541 18.5783 LDB: ============= START OF LOAD BALANCING ============== 14803 LDB: ============== END OF LOAD BALANCING =============== 14803 LDB: =============== DONE WITH MIGRATION ================ 14803 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14803.4 LDB: Largest compute 2945 load 0.040275 is 13.6% of average load 0.296277 LDB: Average compute 0.010185 is 3.4% of average load 0.296277 LDB: TIME 14803.4 LOAD: AVG 0.296277 MAX 0.321623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14803.4 LOAD: AVG 0.296277 MAX 0.321623 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14803.4 LOAD: AVG 0.296277 MAX 0.312443 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14803.4 LDB: =============== DONE WITH MIGRATION ================ 14803.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42660000 WRITING COORDINATES TO RESTART FILE AT STEP 42660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42660000 -393.022 -147.59 -171.343 -147.59 -943.233 -616.235 -171.343 -616.235 -229.976 GPRESSURE: 42660000 -394.142 -114.315 -187.793 116.727 -808.272 -405.623 201.691 -698.107 -258.809 PRESSAVG: 42660000 -26.9133 8.63884 55.7767 8.63884 13.1847 -4.59907 55.7767 -4.59907 23.6908 GPRESSAVG: 42660000 -27.6638 8.42329 56.6472 9.50148 12.288 -4.86 56.9798 -7.76059 24.8902 TIMING: 42660000 CPU: 14805, 0.0083776/step Wall: 14805, 0.0083776/step, 17.081 hours remaining, 3839.011719 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: 42660000 1877.5930 10408.9970 6878.0346 90.8969 -67889.2131 -676.7140 0.0000 0.0000 22129.8839 -27180.5217 312.7286 -49310.4056 -27014.2224 310.0147 -522.0773 -487.0744 312023.4121 3.3207 3.1715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42660000 PRESSURE: 42660500 253.683 -18.89 -61.7829 -18.89 -50.0382 -84.6246 -61.7829 -84.6246 -252.713 GPRESSURE: 42660500 98.3693 -127.199 -103.776 113.132 30.9589 34.6703 22.2101 -288.27 -134.122 PRESSAVG: 42660500 -121.674 -24.9124 -3.97985 -24.9124 105.813 -39.7671 -3.97985 -39.7671 14.3262 GPRESSAVG: 42660500 -119.831 -24.8039 -3.41478 -27.7988 103.102 -39.6331 -2.17924 -39.3807 16.3641 TIMING: 42660500 CPU: 14809.2, 0.00833895/step Wall: 14809.2, 0.00833895/step, 17.001 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42660500 1842.4284 10195.7527 6881.6840 72.5407 -67699.5525 -636.2005 0.0000 0.0000 21792.4585 -27550.8887 307.9602 -49343.3473 -27384.9152 310.4030 -16.3561 -1.5979 310893.4376 -0.5114 -0.1216 PRESSURE: 42661000 -204.501 392.183 -49.7552 392.183 114.741 191.798 -49.7552 191.798 376.081 GPRESSURE: 42661000 -90.6221 250.983 9.57901 217.306 175.743 22.6019 -21.1497 58.4823 242.039 PRESSAVG: 42661000 -3.55459 -0.425692 -29.5173 -0.425692 6.43184 -87.699 -29.5173 -87.699 1.08883 GPRESSAVG: 42661000 -4.34941 -1.24708 -31.8024 0.555632 6.51053 -88.2592 -30.2933 -86.8915 -1.64492 TIMING: 42661000 CPU: 14813.3, 0.00835486/step Wall: 14813.3, 0.00835486/step, 17.0323 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42661000 1842.2101 10378.9798 6895.2986 92.4173 -67933.4532 -631.4358 0.0000 0.0000 22100.1369 -27255.8463 312.3082 -49355.9832 -27079.7042 309.2705 95.4406 109.0533 311202.1796 1.3220 0.1721 LDB: ============= START OF LOAD BALANCING ============== 14816.4 LDB: ============== END OF LOAD BALANCING =============== 14816.4 LDB: =============== DONE WITH MIGRATION ================ 14816.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14816.8 LDB: Largest compute 754 load 0.040291 is 13.5% of average load 0.297887 LDB: Average compute 0.010257 is 3.4% of average load 0.297887 LDB: TIME 14816.8 LOAD: AVG 0.297887 MAX 0.318261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14816.8 LOAD: AVG 0.297887 MAX 0.318261 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14816.8 LOAD: AVG 0.297887 MAX 0.313907 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14816.8 LDB: =============== DONE WITH MIGRATION ================ 14816.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42661500 121.441 213.525 151.554 213.525 -230.217 -437.971 151.554 -437.971 444.514 GPRESSURE: 42661500 112.802 -42.3391 50.2021 237.028 -389.234 -499.843 86.5729 -422.658 575.245 PRESSAVG: 42661500 -26.5274 -16.5293 -33.4645 -16.5293 51.9742 -70.0358 -33.4645 -70.0358 -10.2218 GPRESSAVG: 42661500 -28.4649 -15.2638 -35.3951 -16.5809 53.5104 -68.65 -33.3892 -70.1372 -10.6104 TIMING: 42661500 CPU: 14817.5, 0.00837531/step Wall: 14817.5, 0.00837531/step, 17.0728 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42661500 1926.9016 10416.4462 6895.4088 91.5253 -67824.6881 -584.2593 0.0000 0.0000 21950.3344 -27128.3311 310.1913 -49078.6655 -26957.7919 311.0207 111.9129 99.6041 309843.8433 5.0750 4.8117 PRESSURE: 42662000 -303.926 -16.478 -558.17 -16.478 21.5487 106.183 -558.17 106.183 -411.295 GPRESSURE: 42662000 -200.068 79.9209 -440.597 22.0996 -99.8662 -50.6275 -548.323 187.021 -304.216 PRESSAVG: 42662000 -38.6195 -43.0026 29.9599 -43.0026 0.200264 -23.3158 29.9599 -23.3158 40.7574 GPRESSAVG: 42662000 -39.1241 -42.2903 30.9941 -40.7984 1.06934 -22.7325 29.9033 -23.651 41.4151 TIMING: 42662000 CPU: 14821.7, 0.00839792/step Wall: 14821.7, 0.00839792/step, 17.1178 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42662000 1888.2113 10348.7796 6831.9667 79.6896 -67809.6666 -476.4916 0.0000 0.0000 22235.7211 -26901.7899 314.2242 -49137.5110 -26722.0705 312.0266 -231.2241 -201.3833 311691.0058 0.7794 1.1201 PRESSURE: 42662500 -96.8048 170.305 36.3329 170.305 -168.359 -110.11 36.3329 -110.11 -130.247 GPRESSURE: 42662500 -36.2885 -63.3304 139.079 171.376 -91.2679 -173.51 -141.498 -150.123 -205.206 PRESSAVG: 42662500 -46.8887 -5.87583 -7.58909 -5.87583 37.9289 105.373 -7.58909 105.373 -25.4683 GPRESSAVG: 42662500 -46.6419 -4.90275 -9.04943 -5.76419 37.7011 105.147 -3.9142 106.201 -25.4582 TIMING: 42662500 CPU: 14825.9, 0.00831895/step Wall: 14825.9, 0.00831895/step, 16.9556 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42662500 1870.8782 10348.3870 6949.9184 90.3500 -67961.1482 -440.3676 0.0000 0.0000 22060.8632 -27081.1190 311.7532 -49141.9823 -26914.0408 311.6411 -131.8035 -110.9208 310513.9280 -11.4760 -11.4663 LDB: ============= START OF LOAD BALANCING ============== 14829.8 LDB: ============== END OF LOAD BALANCING =============== 14829.8 LDB: =============== DONE WITH MIGRATION ================ 14829.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14830.1 LDB: Largest compute 754 load 0.041999 is 14.2% of average load 0.295427 LDB: Average compute 0.010186 is 3.4% of average load 0.295427 LDB: TIME 14830.1 LOAD: AVG 0.295427 MAX 0.317372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14830.1 LOAD: AVG 0.295427 MAX 0.317372 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14830.1 LOAD: AVG 0.295427 MAX 0.311292 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14830.1 LDB: =============== DONE WITH MIGRATION ================ 14830.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42663000 -157.661 121.737 -189.369 121.737 -188.779 -628.041 -189.369 -628.041 52.1705 GPRESSURE: 42663000 -177.069 117.311 -147.463 -59.5474 -168.686 -431.709 -137.873 -755.586 126.555 PRESSAVG: 42663000 -8.43958 -17.9262 -16.3179 -17.9262 34.9093 22.1442 -16.3179 22.1442 -8.63083 GPRESSAVG: 42663000 -7.3494 -17.1888 -17.0729 -15.7056 32.5804 22.5044 -19.4452 23.2212 -6.63439 TIMING: 42663000 CPU: 14830.1, 0.00842148/step Wall: 14830.1, 0.00842148/step, 17.1634 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42663000 1856.7179 10289.9457 6857.2932 84.7096 -67616.5934 -782.8858 0.0000 0.0000 22103.2320 -27207.5808 312.3519 -49310.8129 -27042.9335 310.0993 -98.0898 -73.0665 310953.4369 5.9463 6.1989 PRESSURE: 42663500 -487.947 -167.436 180.539 -167.436 172.335 -90.1632 180.539 -90.1632 486.608 GPRESSURE: 42663500 -417.634 117.216 69.2861 -72.9368 226.595 -276.188 214.342 -39.7666 362.787 PRESSAVG: 42663500 0.0808818 2.1326 -35.2687 2.1326 -28.2327 -74.1016 -35.2687 -74.1016 -7.83929 GPRESSAVG: 42663500 0.129554 1.08893 -35.6423 1.32443 -29.287 -73.6593 -35.6479 -73.641 -7.81562 TIMING: 42663500 CPU: 14834.3, 0.00845363/step Wall: 14834.3, 0.00845363/step, 17.2278 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42663500 1886.6719 10339.8361 6864.0248 95.6589 -67913.1647 -413.1780 0.0000 0.0000 21958.6156 -27181.5354 310.3083 -49140.1510 -27002.8152 310.3431 56.9987 57.2491 311151.2446 -11.9970 -12.3244 PRESSURE: 42664000 -613.732 -176.399 13.0805 -176.399 91.8569 299.767 13.0805 299.767 -109.39 GPRESSURE: 42664000 -688.289 -193.099 42.3005 -66.9756 63.057 285.101 -21.8424 263.687 -8.0835 PRESSAVG: 42664000 24.3582 13.4355 -0.98526 13.4355 -11.6053 -8.6658 -0.98526 -8.6658 -27.2042 GPRESSAVG: 42664000 23.8507 14.1747 -0.533306 12.0006 -12.8404 -9.21984 -1.24298 -11.9625 -25.6827 TIMING: 42664000 CPU: 14838.6, 0.00844134/step Wall: 14838.6, 0.00844134/step, 17.2016 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42664000 1886.4104 10194.5025 6864.1931 93.3659 -67616.5751 -682.8229 0.0000 0.0000 21829.9324 -27430.9936 308.4898 -49260.9260 -27263.8614 310.3411 -210.4218 -211.1051 311106.0072 -4.8171 -4.8908 LDB: ============= START OF LOAD BALANCING ============== 14843.3 LDB: ============== END OF LOAD BALANCING =============== 14843.3 LDB: =============== DONE WITH MIGRATION ================ 14843.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14843.7 LDB: Largest compute 754 load 0.039598 is 13.3% of average load 0.297886 LDB: Average compute 0.010261 is 3.4% of average load 0.297886 LDB: TIME 14843.7 LOAD: AVG 0.297886 MAX 0.319207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14843.7 LOAD: AVG 0.297886 MAX 0.319207 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14843.7 LOAD: AVG 0.297886 MAX 0.313549 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14843.7 LDB: =============== DONE WITH MIGRATION ================ 14843.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42664500 -490.445 134.515 -367.665 134.515 -316.979 -167.155 -367.665 -167.155 -118.183 GPRESSURE: 42664500 -433.599 34.928 -330.669 160.654 -321.487 -224.066 -39.7636 29.4976 -137.023 PRESSAVG: 42664500 -32.8188 -31.7838 -23.8038 -31.7838 1.12617 16.3288 -23.8038 16.3288 19.8933 GPRESSAVG: 42664500 -31.994 -31.5198 -24.6654 -32.0974 1.71371 16.0764 -22.2433 16.5316 20.6061 TIMING: 42664500 CPU: 14842.8, 0.00847061/step Wall: 14842.8, 0.00847061/step, 17.26 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42664500 1856.8352 10293.1936 6858.9839 92.5780 -67634.5195 -771.1165 0.0000 0.0000 21906.9600 -27397.0852 309.5783 -49304.0452 -27231.1801 309.4210 -308.5358 -297.3697 309654.7059 -3.9331 -3.2247 WRITING COORDINATES TO DCD FILE AT STEP 42665000 WRITING COORDINATES TO RESTART FILE AT STEP 42665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42665000 -332.447 178.614 -444.032 178.614 -7.92527 -57.4946 -444.032 -57.4946 524.494 GPRESSURE: 42665000 -309.918 70.1157 -465.136 323.699 -12.9988 -129.468 -301.49 196.762 533.565 PRESSAVG: 42665000 -29.2879 -36.0195 -28.3839 -36.0195 7.02666 13.3765 -28.3839 13.3765 3.70508 GPRESSAVG: 42665000 -30.5945 -35.3147 -27.4162 -38.0257 8.03626 13.4507 -28.6406 11.7711 3.74396 TIMING: 42665000 CPU: 14847, 0.00837063/step Wall: 14847, 0.00837063/step, 17.0552 hours remaining, 3839.011719 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: 42665000 1864.0219 10269.4694 6908.2049 73.7650 -67812.2714 -563.4878 0.0000 0.0000 21850.0081 -27410.2900 308.7735 -49260.2981 -27228.6117 310.0921 61.3739 70.2158 310343.5073 -6.1854 -6.2714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42665000 PRESSURE: 42665500 141.679 -345.016 7.13184 -345.016 174.646 82.0143 7.13184 82.0143 131.491 GPRESSURE: 42665500 280.38 -300.415 58.4109 -186.421 119.666 -48.7386 -84.8786 143.733 58.3383 PRESSAVG: 42665500 5.81694 -61.4592 -68.6146 -61.4592 38.0383 33.3902 -68.6146 33.3902 24.2269 GPRESSAVG: 42665500 5.46448 -60.7824 -69.0096 -60.939 37.3566 31.9804 -69.2817 32.1456 24.2332 TIMING: 42665500 CPU: 14851.2, 0.00837147/step Wall: 14851.2, 0.00837147/step, 17.0557 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42665500 1880.2915 10457.6090 6848.7316 64.8218 -68225.7770 -334.6541 0.0000 0.0000 21926.5429 -27382.4343 309.8550 -49308.9772 -27211.6535 310.5096 149.2718 152.7947 310913.4927 22.6940 22.3514 LDB: ============= START OF LOAD BALANCING ============== 14856.7 LDB: ============== END OF LOAD BALANCING =============== 14856.7 LDB: =============== DONE WITH MIGRATION ================ 14856.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14857.1 LDB: Largest compute 754 load 0.043094 is 14.6% of average load 0.295530 LDB: Average compute 0.010174 is 3.4% of average load 0.295530 LDB: TIME 14857.1 LOAD: AVG 0.29553 MAX 0.319927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14857.1 LOAD: AVG 0.29553 MAX 0.319927 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14857.1 LOAD: AVG 0.29553 MAX 0.311641 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14857.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14857.1 PRESSURE: 42666000 -147.17 -181.133 42.2497 -181.133 -186.912 -51.8734 42.2497 -51.8734 -404.148 GPRESSURE: 42666000 -122.549 -216.63 66.2665 34.926 -277.575 -52.3201 -37.2131 -181.888 -249.824 PRESSAVG: 42666000 -10.9463 -60.8072 62.7294 -60.8072 -54.8537 52.4293 62.7294 52.4293 -19.3918 GPRESSAVG: 42666000 -11.3932 -61.1356 63.3763 -58.9564 -54.0133 53.2021 61.0651 54.0313 -18.0335 TIMING: 42666000 CPU: 14855.3, 0.00836782/step Wall: 14855.3, 0.00836782/step, 17.0471 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42666000 1882.3717 10447.4588 6869.4448 85.5105 -68085.2098 -436.2682 0.0000 0.0000 22096.5863 -27140.1059 312.2580 -49236.6922 -26965.4706 311.1917 -246.0767 -216.6494 312236.7309 -28.3973 -27.8133 PRESSURE: 42666500 -466.016 -25.9092 -92.2794 -25.9092 -734.529 70.0736 -92.2794 70.0736 -576.593 GPRESSURE: 42666500 -532.561 -23.2581 -17.0424 -216.142 -633.65 153.149 -256.309 -72.951 -528.877 PRESSAVG: 42666500 10.6411 -5.00246 -31.7382 -5.00246 -35.3461 -37.2823 -31.7382 -37.2823 -21.6203 GPRESSAVG: 42666500 10.3921 -3.7321 -31.183 -6.57809 -36.6767 -38.3562 -31.4872 -37.3615 -20.9173 TIMING: 42666500 CPU: 14859.5, 0.00837557/step Wall: 14859.5, 0.00837557/step, 17.0617 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42666500 1952.8881 10531.7574 6938.7416 86.9979 -67925.9340 -667.0289 0.0000 0.0000 21786.4209 -27296.1569 307.8749 -49082.5778 -27127.1820 310.9489 -592.3793 -565.0296 310248.5508 -15.4418 -15.7340 PRESSURE: 42667000 -618.511 4.94226 -177.697 4.94226 603.282 34.786 -177.697 34.786 235.116 GPRESSURE: 42667000 -517.14 -147.754 -100.478 -144.713 584.252 152.893 -247.158 233.02 221.735 PRESSAVG: 42667000 -24.5944 35.6453 -40.335 35.6453 63.2283 18.7013 -40.335 18.7013 16.4524 GPRESSAVG: 42667000 -24.5711 36.3253 -39.7122 34.8845 63.6351 17.8916 -40.5807 21.2919 16.7024 TIMING: 42667000 CPU: 14863.7, 0.00838204/step Wall: 14863.7, 0.00838204/step, 17.0737 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42667000 1946.2254 10385.5657 6873.2316 88.5205 -67992.9804 -541.0474 0.0000 0.0000 21940.1911 -27300.2936 310.0479 -49240.4847 -27132.6363 311.0613 73.2957 96.2820 311972.6754 18.3621 18.5888 PRESSURE: 42667500 -432.376 -7.59701 178.952 -7.59701 -373.694 121.142 178.952 121.142 -257.64 GPRESSURE: 42667500 -381.529 -223.114 102.924 -85.2343 -273.366 241.575 447.405 206.536 -386.366 PRESSAVG: 42667500 -37.2837 -35.2021 -27.3347 -35.2021 43.13 25.0638 -27.3347 25.0638 21.3196 GPRESSAVG: 42667500 -37.0479 -37.2109 -27.1716 -37.8604 43.0363 26.8623 -26.4155 24.8731 21.8353 TIMING: 42667500 CPU: 14867.9, 0.00833888/step Wall: 14867.9, 0.00833888/step, 16.9847 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42667500 1876.5642 10396.1952 6891.4356 84.1432 -67922.7031 -493.7838 0.0000 0.0000 21815.4713 -27352.6774 308.2854 -49168.1486 -27189.1092 309.3027 -354.5700 -347.0872 312061.1762 9.0553 9.2746 LDB: ============= START OF LOAD BALANCING ============== 14870.1 LDB: ============== END OF LOAD BALANCING =============== 14870.1 LDB: =============== DONE WITH MIGRATION ================ 14870.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14870.5 LDB: Largest compute 2936 load 0.040504 is 13.6% of average load 0.296812 LDB: Average compute 0.010211 is 3.4% of average load 0.296812 LDB: TIME 14870.5 LOAD: AVG 0.296812 MAX 0.317854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14870.5 LOAD: AVG 0.296812 MAX 0.317854 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14870.5 LOAD: AVG 0.296812 MAX 0.312918 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14870.5 LDB: =============== DONE WITH MIGRATION ================ 14870.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42668000 237.822 -221.344 -414.063 -221.344 -99.0083 49.764 -414.063 49.764 176.481 GPRESSURE: 42668000 371.546 -80.4735 -230.301 -134.844 -52.7618 -6.79761 -219.246 -77.4717 95.5057 PRESSAVG: 42668000 -23.365 -31.8834 -42.1706 -31.8834 29.9247 16.6104 -42.1706 16.6104 30.9256 GPRESSAVG: 42668000 -23.0716 -31.9833 -42.817 -31.9208 29.4903 15.3043 -42.3112 16.5114 31.3313 TIMING: 42668000 CPU: 14872.1, 0.00840506/step Wall: 14872.1, 0.00840506/step, 17.1183 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42668000 1839.1925 10255.9225 6855.0107 92.0710 -68074.7878 -372.2974 0.0000 0.0000 22256.8708 -27148.0177 314.5231 -49404.8885 -26965.6193 310.5633 105.0982 138.0967 310252.0549 12.4951 12.5833 PRESSURE: 42668500 -814.956 65.8807 66.5671 65.8807 -368.136 221.353 66.5671 221.353 -680.48 GPRESSURE: 42668500 -728.418 120.963 47.6048 -152.662 -481.443 193.101 80.7706 350.403 -525.367 PRESSAVG: 42668500 96.2232 13.291 28.3828 13.291 -58.4222 18.6 28.3828 18.6 13.4332 GPRESSAVG: 42668500 97.4077 11.9255 29.3787 11.5717 -57.2885 18.2125 29.7166 18.64 13.2225 TIMING: 42668500 CPU: 14876.3, 0.00836971/step Wall: 14876.3, 0.00836971/step, 17.0452 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42668500 1914.3161 10468.1815 6895.6765 90.7271 -67719.2031 -657.6131 0.0000 0.0000 21846.9367 -27160.9783 308.7301 -49007.9149 -26987.4021 311.7944 -621.1904 -578.4090 311976.2872 17.0781 17.7806 PRESSURE: 42669000 -373.935 -21.3336 -93.7524 -21.3336 -546.151 -9.54394 -93.7524 -9.54394 126.416 GPRESSURE: 42669000 -223.774 -131.155 -124.623 67.7096 -516.366 18.2237 -184.47 -66.2465 -66.9987 PRESSAVG: 42669000 -40.6372 -33.681 -26.8095 -33.681 57.9369 -18.2026 -26.8095 -18.2026 0.430751 GPRESSAVG: 42669000 -42.3162 -34.7528 -25.091 -35.2867 59.0471 -17.7896 -24.4953 -16.8302 2.7201 TIMING: 42669000 CPU: 14880.5, 0.00849113/step Wall: 14880.5, 0.00849113/step, 17.2912 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42669000 1886.4769 10330.3993 6875.0020 88.9041 -67663.7543 -623.9282 0.0000 0.0000 21890.4846 -27216.4156 309.3455 -49106.9001 -27035.5242 311.2351 -264.5570 -269.0463 310800.9531 5.9101 6.4837 LDB: ============= START OF LOAD BALANCING ============== 14883.6 LDB: ============== END OF LOAD BALANCING =============== 14883.6 LDB: =============== DONE WITH MIGRATION ================ 14883.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14884 LDB: Largest compute 754 load 0.044062 is 14.9% of average load 0.296530 LDB: Average compute 0.010225 is 3.4% of average load 0.296530 LDB: TIME 14884 LOAD: AVG 0.29653 MAX 0.337612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14884 LOAD: AVG 0.29653 MAX 0.337612 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14884 LOAD: AVG 0.29653 MAX 0.3124 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14884 LDB: =============== DONE WITH MIGRATION ================ 14884 Info: useSync: 1 useProxySync: 0 PRESSURE: 42669500 -542.967 -211.858 -181.692 -211.858 290.754 -82.1476 -181.692 -82.1476 -81.2877 GPRESSURE: 42669500 -382.729 -152.09 -88.559 -72.77 236.413 -44.7707 -167.082 -155.899 -85.4093 PRESSAVG: 42669500 -8.38383 42.1693 -19.1084 42.1693 47.1836 -40.147 -19.1084 -40.147 -13.356 GPRESSAVG: 42669500 -8.51998 44.9702 -18.6861 44.6083 49.0531 -40.157 -20.021 -38.8777 -14.3749 TIMING: 42669500 CPU: 14884.8, 0.00845841/step Wall: 14884.8, 0.00845841/step, 17.2234 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42669500 1788.9158 10339.9666 6858.0217 85.1571 -67660.5627 -564.7713 0.0000 0.0000 21995.5468 -27157.7260 310.8302 -49153.2728 -26977.3526 311.1316 -111.1670 -77.2417 312798.2530 8.4812 8.7194 WRITING COORDINATES TO DCD FILE AT STEP 42670000 WRITING COORDINATES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42670000 147.402 53.7941 190.059 53.7941 91.6391 6.04539 190.059 6.04539 -50.7593 GPRESSURE: 42670000 218.132 -133.816 41.6133 53.6643 95.7508 134.482 367.392 -37.0649 -96.7836 PRESSAVG: 42670000 -78.7211 10.144 43.0221 10.144 109.221 -27.4647 43.0221 -27.4647 21.8715 GPRESSAVG: 42670000 -81.0975 7.89407 40.6211 11.1773 109.061 -27.5031 42.6416 -25.542 22.072 TIMING: 42670000 CPU: 14889, 0.00842555/step Wall: 14889, 0.00842555/step, 17.1554 hours remaining, 3839.011719 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: 42670000 1829.1023 10301.6696 6857.4944 87.7366 -67460.5294 -614.4309 0.0000 0.0000 21946.7701 -27052.1873 310.1409 -48998.9574 -26888.6592 311.2473 62.7606 72.3665 311741.3088 17.4573 16.6786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42670000 PRESSURE: 42670500 -413.547 -105.736 -333.536 -105.736 -502.286 -212.783 -333.536 -212.783 -518.462 GPRESSURE: 42670500 -371.118 -206.59 -117.137 -95.3874 -597.933 -291.728 -285.118 -353.837 -365.066 PRESSAVG: 42670500 -2.91536 -5.28146 8.60611 -5.28146 19.5113 42.9523 8.60611 42.9523 -25.3422 GPRESSAVG: 42670500 -2.11484 -4.17305 9.90714 -6.79126 19.4724 43.0588 8.24717 42.6861 -25.9797 TIMING: 42670500 CPU: 14893.1, 0.00835679/step Wall: 14893.1, 0.00835679/step, 17.0142 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42670500 1846.2586 10246.0147 6871.2626 75.9299 -67588.6533 -738.6498 0.0000 0.0000 21926.3999 -27361.4374 309.8530 -49287.8373 -27187.3958 310.8272 -478.0982 -444.7061 311169.3493 -2.9154 -2.8741 LDB: ============= START OF LOAD BALANCING ============== 14897 LDB: ============== END OF LOAD BALANCING =============== 14897 LDB: =============== DONE WITH MIGRATION ================ 14897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14897.4 LDB: Largest compute 2936 load 0.042788 is 14.4% of average load 0.296742 LDB: Average compute 0.010191 is 3.4% of average load 0.296742 LDB: TIME 14897.4 LOAD: AVG 0.296742 MAX 0.318701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14897.4 LOAD: AVG 0.296742 MAX 0.318701 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14897.4 LOAD: AVG 0.296742 MAX 0.312486 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14897.4 LDB: =============== DONE WITH MIGRATION ================ 14897.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42671000 17.0787 -148.019 -445.831 -148.019 288.717 -193.849 -445.831 -193.849 779.545 GPRESSURE: 42671000 120.621 -204.975 -291.594 -160.619 226.332 -65.6918 -370.18 -74.8304 800.641 PRESSAVG: 42671000 -19.7056 -32.6751 47.3369 -32.6751 57.7889 -10.1901 47.3369 -10.1901 8.82986 GPRESSAVG: 42671000 -19.8847 -33.7503 46.8757 -33.0156 56.8412 -10.9133 47.5452 -10.5168 8.97697 TIMING: 42671000 CPU: 14897.3, 0.00836938/step Wall: 14897.3, 0.00836938/step, 17.0387 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42671000 1812.2361 10194.0828 6858.7561 83.0426 -68110.8973 -364.9770 0.0000 0.0000 22179.5923 -27348.1644 313.4310 -49527.7567 -27165.4310 309.7109 361.7804 382.5314 309734.1874 15.6377 15.3112 PRESSURE: 42671500 -111.984 -317.367 202.781 -317.367 -400.676 29.0791 202.781 29.0791 -52.1625 GPRESSURE: 42671500 9.58976 24.8631 254.104 -455.893 -446.682 -2.44775 94.7577 99.9415 -122.851 PRESSAVG: 42671500 -85.6193 11.0598 26.5976 11.0598 115.849 -30.9093 26.5976 -30.9093 9.09243 GPRESSAVG: 42671500 -86.5205 11.3029 27.2218 13.7359 116.135 -31.2659 25.5715 -27.5081 10.638 TIMING: 42671500 CPU: 14901.5, 0.00836502/step Wall: 14901.5, 0.00836502/step, 17.0286 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42671500 1846.2276 10424.8928 6883.3462 75.4481 -67512.5640 -700.1834 0.0000 0.0000 22123.1001 -26859.7325 312.6327 -48982.8326 -26693.1718 311.3861 -188.2741 -186.6475 311641.3960 13.1074 13.4176 PRESSURE: 42672000 -271.224 38.201 33.3023 38.201 240.651 320.894 33.3023 320.894 -28.1428 GPRESSURE: 42672000 -65.248 -237.008 47.935 -65.0547 52.5386 323.501 22.3625 310.36 -71.7244 PRESSAVG: 42672000 -53.8856 -17.7225 -0.467271 -17.7225 42.5196 56.4648 -0.467271 56.4648 7.6473 GPRESSAVG: 42672000 -54.8501 -20.0979 -0.82901 -16.3016 43.5869 55.3136 -0.102697 56.2533 6.03713 TIMING: 42672000 CPU: 14905.7, 0.0083448/step Wall: 14905.7, 0.0083448/step, 16.9863 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42672000 1816.3468 10215.9403 6866.8371 78.7783 -67526.7114 -659.2307 0.0000 0.0000 21960.9744 -27247.0651 310.3416 -49208.0395 -27067.5803 311.0359 -19.5720 -28.1446 311909.1606 -1.2396 -1.7420 LDB: ============= START OF LOAD BALANCING ============== 14910.4 LDB: ============== END OF LOAD BALANCING =============== 14910.4 LDB: =============== DONE WITH MIGRATION ================ 14910.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14910.7 LDB: Largest compute 952 load 0.041497 is 14.0% of average load 0.295644 LDB: Average compute 0.010194 is 3.4% of average load 0.295644 LDB: TIME 14910.7 LOAD: AVG 0.295644 MAX 0.324235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14910.7 LOAD: AVG 0.295644 MAX 0.324235 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14910.7 LOAD: AVG 0.295644 MAX 0.311827 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14910.7 LDB: =============== DONE WITH MIGRATION ================ 14910.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42672500 -496.355 155.149 -183.18 155.149 118.265 -69.1538 -183.18 -69.1538 399.494 GPRESSURE: 42672500 -515.48 228.024 -132.495 154.678 195.918 -94.2368 -147.853 75.6362 429.237 PRESSAVG: 42672500 -35.4113 -31.5117 -18.3712 -31.5117 -31.1931 15.7905 -18.3712 15.7905 -2.41898 GPRESSAVG: 42672500 -34.8615 -30.7336 -20.0678 -32.3954 -32.6038 17.7442 -19.7479 15.4095 -1.71078 TIMING: 42672500 CPU: 14909.9, 0.00834164/step Wall: 14909.9, 0.00834164/step, 16.9787 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42672500 1830.4289 10267.3258 6834.8660 78.6827 -67587.2932 -924.0783 0.0000 0.0000 22006.1210 -27493.9469 310.9796 -49500.0680 -27313.3419 309.3565 7.1347 36.5585 311974.7014 -23.0078 -23.0587 PRESSURE: 42673000 -140.523 18.4331 -169.075 18.4331 -562.192 -355.179 -169.075 -355.179 -118.235 GPRESSURE: 42673000 53.2131 196.806 77.3669 62.4077 -543.425 -341.65 -141.644 -133.236 -274.312 PRESSAVG: 42673000 -62.3247 16.9893 76.4675 16.9893 35.837 -10.1334 76.4675 -10.1334 -16.3542 GPRESSAVG: 42673000 -63.6072 17.9887 78.1067 17.6478 37.0057 -10.4008 75.1341 -9.74888 -16.9452 TIMING: 42673000 CPU: 14914, 0.00834008/step Wall: 14914, 0.00834008/step, 16.9744 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42673000 1901.2777 10404.2344 6829.4260 86.9939 -68062.9848 -427.1027 0.0000 0.0000 21824.2755 -27443.8800 308.4099 -49268.1555 -27267.6943 309.2712 -273.6502 -254.8411 311690.2747 -14.2806 -14.5155 PRESSURE: 42673500 247.898 25.5319 254.591 25.5319 192.029 272.518 254.591 272.518 -209.457 GPRESSURE: 42673500 359.312 60.3432 441.762 -79.1155 254.857 283.346 198.485 221.845 -350.815 PRESSAVG: 42673500 73.2849 -38.1781 2.96899 -38.1781 -28.0216 -65.8318 2.96899 -65.8318 16.2093 GPRESSAVG: 42673500 73.5005 -40.8132 2.77786 -36.0625 -29.5107 -66.1778 3.62159 -66.9113 15.7929 TIMING: 42673500 CPU: 14918.2, 0.00835706/step Wall: 14918.2, 0.00835706/step, 17.0078 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42673500 1894.6513 10332.0436 6885.0218 91.5446 -67935.7257 -563.0971 0.0000 0.0000 22004.5536 -27291.0078 310.9575 -49295.5614 -27119.2091 310.8577 76.8234 87.7847 310658.4727 20.4909 19.9276 LDB: ============= START OF LOAD BALANCING ============== 14923.8 LDB: ============== END OF LOAD BALANCING =============== 14923.8 LDB: =============== DONE WITH MIGRATION ================ 14923.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14924.1 LDB: Largest compute 952 load 0.041114 is 13.9% of average load 0.295920 LDB: Average compute 0.010205 is 3.4% of average load 0.295920 LDB: TIME 14924.1 LOAD: AVG 0.29592 MAX 0.315083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14924.1 LOAD: AVG 0.29592 MAX 0.315083 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14924.1 LOAD: AVG 0.29592 MAX 0.311422 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14924.1 LDB: =============== DONE WITH MIGRATION ================ 14924.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42674000 -648.223 -339.738 512.256 -339.738 -13.216 239.835 512.256 239.835 233.887 GPRESSURE: 42674000 -469 -348.042 553.016 -426.783 -46.1194 221.829 414.949 160.668 196.802 PRESSAVG: 42674000 28.8773 -10.7581 46.2215 -10.7581 44.2668 43.9887 46.2215 43.9887 11.7313 GPRESSAVG: 42674000 29.0656 -9.28112 45.1433 -12.0848 45.2972 43.0367 46.4308 44.4025 10.8501 TIMING: 42674000 CPU: 14922.4, 0.0084327/step Wall: 14922.4, 0.0084327/step, 17.1605 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42674000 1871.6526 10301.2508 6867.0968 75.7161 -68131.8557 -452.9275 0.0000 0.0000 21963.9628 -27505.1040 310.3838 -49469.0669 -27324.2531 309.5649 -142.5171 -106.1058 311754.5290 28.2918 28.4043 PRESSURE: 42674500 -764.197 -209.74 152.634 -209.74 -578.678 -330.053 152.634 -330.053 -462.128 GPRESSURE: 42674500 -570.029 -261.63 213.243 -94.4204 -797.455 -406.518 17.354 -164.451 -469.365 PRESSAVG: 42674500 -54.2417 -7.80237 5.21717 -7.80237 13.4527 41.0159 5.21717 41.0159 1.95644 GPRESSAVG: 42674500 -55.8911 -8.66124 3.77419 -7.94648 15.3984 39.3904 6.18027 41.5309 1.81378 TIMING: 42674500 CPU: 14926.6, 0.00836277/step Wall: 14926.6, 0.00836277/step, 17.0171 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42674500 1826.6695 10381.2896 6807.5138 80.7908 -67974.7251 -414.7925 0.0000 0.0000 21839.6231 -27453.6308 308.6267 -49293.2539 -27289.7460 308.8522 -601.6678 -612.2830 312509.3762 -12.9442 -12.8930 WRITING COORDINATES TO DCD FILE AT STEP 42675000 WRITING COORDINATES TO RESTART FILE AT STEP 42675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42675000 101.877 -121.286 -112.895 -121.286 -394.293 28.243 -112.895 28.243 -560.189 GPRESSURE: 42675000 -15.2213 -88.6485 -127.333 -201.376 -286.611 61.2085 -206.846 -31.254 -483.088 PRESSAVG: 42675000 -3.15836 -16.7423 -46.7257 -16.7423 8.6309 -26.2003 -46.7257 -26.2003 11.2084 GPRESSAVG: 42675000 -1.81921 -15.6295 -45.1025 -16.5248 9.0225 -24.4158 -44.9087 -26.5234 12.4292 TIMING: 42675000 CPU: 14930.8, 0.00839131/step Wall: 14930.8, 0.00839131/step, 17.074 hours remaining, 3839.011719 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: 42675000 1867.7891 10427.7413 6840.7714 81.6154 -67721.0656 -600.1081 0.0000 0.0000 21921.5573 -27181.6993 309.7846 -49103.2565 -27018.8761 309.9327 -284.2016 -261.6400 312065.8355 5.5603 6.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42675000 PRESSURE: 42675500 413.059 -214.483 -286.671 -214.483 70.5343 30.6835 -286.671 30.6835 -276.28 GPRESSURE: 42675500 484.333 -165.214 -357.402 -174.447 -85.849 49.7643 -249.659 76.1111 -202.7 PRESSAVG: 42675500 63.5834 -39.5683 -33.5437 -39.5683 -83.2477 -13.1852 -33.5437 -13.1852 -1.73386 GPRESSAVG: 42675500 63.4931 -40.2627 -34.2881 -37.259 -83.1897 -11.921 -34.5248 -15.1627 -1.36172 TIMING: 42675500 CPU: 14935, 0.0083645/step Wall: 14935, 0.0083645/step, 17.0183 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42675500 1830.8852 10416.6844 6822.9990 85.2012 -67595.5529 -613.9475 0.0000 0.0000 21763.8952 -27289.8353 307.5566 -49053.7305 -27120.6738 310.2361 69.1045 65.2615 311294.1469 -7.1327 -7.0194 LDB: ============= START OF LOAD BALANCING ============== 14937.2 LDB: ============== END OF LOAD BALANCING =============== 14937.2 LDB: =============== DONE WITH MIGRATION ================ 14937.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14937.5 LDB: Largest compute 952 load 0.041644 is 14.1% of average load 0.295579 LDB: Average compute 0.010191 is 3.4% of average load 0.295579 LDB: TIME 14937.5 LOAD: AVG 0.295579 MAX 0.314411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14937.5 LOAD: AVG 0.295579 MAX 0.314411 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14937.5 LOAD: AVG 0.295579 MAX 0.311474 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14937.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14937.6 PRESSURE: 42676000 39.9392 276.636 16.478 276.636 -188.911 -38.7736 16.478 -38.7736 -444.744 GPRESSURE: 42676000 62.0531 161.578 -59.5934 374.103 -126.469 112.285 86.8278 -260.851 -463.459 PRESSAVG: 42676000 32.0811 -22.3607 76.1104 -22.3607 -43.7174 -10.098 76.1104 -10.098 19.6534 GPRESSAVG: 42676000 32.2748 -22.7265 75.6693 -22.245 -44.3105 -10.8758 73.3134 -7.56538 19.7926 TIMING: 42676000 CPU: 14939.2, 0.00838088/step Wall: 14939.2, 0.00838088/step, 17.0504 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42676000 1848.2579 10403.1630 6904.1224 76.8307 -67710.8423 -655.4860 0.0000 0.0000 21870.0669 -27263.8875 309.0570 -49133.9543 -27092.0500 310.1258 -197.9052 -175.9580 311120.5999 2.6723 2.5856 PRESSURE: 42676500 -593.443 65.4865 352.282 65.4865 -377.866 383.288 352.282 383.288 153.706 GPRESSURE: 42676500 -450.034 98.4029 354.146 164.302 -559.135 492.108 276.021 341.403 225.171 PRESSAVG: 42676500 -29.1152 -24.7592 7.33579 -24.7592 -17.1578 -20.7944 7.33579 -20.7944 -19.1635 GPRESSAVG: 42676500 -29.4337 -27.285 7.11448 -23.2438 -16.7314 -20.5695 7.96733 -21.4887 -19.5412 TIMING: 42676500 CPU: 14943.4, 0.00844638/step Wall: 14943.4, 0.00844638/step, 17.1825 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42676500 1821.7910 10322.6479 6834.9319 92.4705 -67870.8009 -641.7796 0.0000 0.0000 22120.4162 -27320.3229 312.5948 -49440.7391 -27143.3353 310.1227 -272.5343 -261.3327 310868.9566 -21.8122 -21.9021 PRESSURE: 42677000 55.7462 -247.862 8.76996 -247.862 -25.0243 125.097 8.76996 125.097 -114.975 GPRESSURE: 42677000 -111.683 -75.5009 -8.2956 -249.688 98.6968 18.1434 -71.9449 67.8453 -95.6497 PRESSAVG: 42677000 9.48043 -60.3302 -26.7366 -60.3302 -33.7407 13.0732 -26.7366 13.0732 -37.7336 GPRESSAVG: 42677000 9.16528 -59.5269 -26.3765 -61.2442 -33.9139 12.4186 -27.4804 14.3043 -38.2491 TIMING: 42677000 CPU: 14947.6, 0.00838519/step Wall: 14947.6, 0.00838519/step, 17.0569 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42677000 1898.4318 10410.4752 6871.1957 85.7752 -67898.7418 -489.7687 0.0000 0.0000 21851.1467 -27271.4860 308.7896 -49122.6327 -27100.6173 309.5494 -28.0843 -36.2120 312659.9463 -20.6646 -20.9992 LDB: ============= START OF LOAD BALANCING ============== 14950.7 LDB: ============== END OF LOAD BALANCING =============== 14950.7 LDB: =============== DONE WITH MIGRATION ================ 14950.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14951 LDB: Largest compute 754 load 0.037580 is 12.7% of average load 0.295577 LDB: Average compute 0.010166 is 3.4% of average load 0.295577 LDB: TIME 14951 LOAD: AVG 0.295577 MAX 0.321281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14951 LOAD: AVG 0.295577 MAX 0.321281 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14951 LOAD: AVG 0.295577 MAX 0.311196 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14951 LDB: =============== DONE WITH MIGRATION ================ 14951 Info: useSync: 1 useProxySync: 0 PRESSURE: 42677500 32.4437 -533.385 248.761 -533.385 317.484 -118.349 248.761 -118.349 -87.1998 GPRESSURE: 42677500 122.771 -324.093 250.236 -570.945 396.487 -154.122 284.346 -319.014 -184.574 PRESSAVG: 42677500 38.6419 -11.7497 22.6401 -11.7497 9.14133 -0.104117 22.6401 -0.104117 -12.9372 GPRESSAVG: 42677500 39.2845 -13.3923 19.5165 -9.35531 8.21002 0.534064 24.6009 -0.649526 -12.4098 TIMING: 42677500 CPU: 14951.8, 0.0084019/step Wall: 14951.8, 0.0084019/step, 17.0897 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42677500 1923.2848 10309.8218 6927.7684 89.6828 -67937.1226 -458.9224 0.0000 0.0000 21869.8021 -27275.6851 309.0532 -49145.4872 -27111.5040 310.2890 87.5758 111.5614 310694.7909 11.6153 11.6949 PRESSURE: 42678000 97.134 -500.124 314.207 -500.124 306.343 -183.021 314.207 -183.021 -527.49 GPRESSURE: 42678000 80.9283 -560.879 198.522 -268.074 256.535 -216.595 306.007 -187.397 -446.538 PRESSAVG: 42678000 26.9852 11.5144 8.59939 11.5144 -16.5472 -56.9866 8.59939 -56.9866 36.2457 GPRESSAVG: 42678000 26.4766 12.2542 8.56666 11.4627 -17.6712 -58.269 7.89401 -57.5187 38.427 TIMING: 42678000 CPU: 14955.9, 0.00832619/step Wall: 14955.9, 0.00832619/step, 16.9346 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42678000 1878.0876 10231.9413 6778.8621 92.7973 -67984.0558 -536.0696 0.0000 0.0000 21946.1679 -27592.2693 310.1324 -49538.4372 -27427.7705 308.9281 -41.3378 -36.3581 310610.6970 15.5612 15.7442 PRESSURE: 42678500 345.843 108.699 329.932 108.699 37.8616 74.9126 329.932 74.9126 -862.375 GPRESSURE: 42678500 348.912 -2.51301 201.748 -91.7608 2.55404 71.4208 495.372 123.855 -813.317 PRESSAVG: 42678500 22.8195 4.80042 63.6911 4.80042 -17.3965 -6.03581 63.6911 -6.03581 5.1814 GPRESSAVG: 42678500 21.7678 6.64087 65.2866 4.2115 -18.1151 -5.88701 65.0547 -5.4469 4.76591 TIMING: 42678500 CPU: 14960.1, 0.00834475/step Wall: 14960.1, 0.00834475/step, 16.9711 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42678500 1856.8348 10441.2027 6897.2835 75.1394 -68006.7380 -512.6225 0.0000 0.0000 21766.9355 -27481.9645 307.5996 -49248.9001 -27320.3762 308.9057 -159.5568 -153.9504 311284.8271 3.5348 2.8062 LDB: ============= START OF LOAD BALANCING ============== 14964 LDB: ============== END OF LOAD BALANCING =============== 14964 LDB: =============== DONE WITH MIGRATION ================ 14964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14964.4 LDB: Largest compute 952 load 0.039747 is 13.4% of average load 0.295811 LDB: Average compute 0.010187 is 3.4% of average load 0.295811 LDB: TIME 14964.4 LOAD: AVG 0.295811 MAX 0.324708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14964.4 LOAD: AVG 0.295811 MAX 0.324708 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14964.4 LOAD: AVG 0.295811 MAX 0.311971 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14964.4 LDB: =============== DONE WITH MIGRATION ================ 14964.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42679000 514.505 -294.825 -5.51676 -294.825 603.93 -17.2615 -5.51676 -17.2615 554.344 GPRESSURE: 42679000 311.442 -131.941 87.5825 -404.872 792.39 77.6635 -241.619 -157.842 708.271 PRESSAVG: 42679000 26.8742 -43.2897 35.7487 -43.2897 1.59331 51.9741 35.7487 51.9741 -4.524 GPRESSAVG: 42679000 27.3304 -43.319 36.1033 -45.217 2.02669 50.77 34.1867 51.1982 -3.8887 TIMING: 42679000 CPU: 14964.3, 0.0084239/step Wall: 14964.3, 0.0084239/step, 17.1309 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42679000 1890.8132 10376.1004 6892.4398 86.4892 -68278.8465 -339.3657 0.0000 0.0000 21921.0910 -27451.2786 309.7780 -49372.3696 -27281.1918 309.3119 557.5930 604.0343 311055.2648 7.9812 8.4895 PRESSURE: 42679500 603.412 91.221 221.362 91.221 230.764 -254.302 221.362 -254.302 542.365 GPRESSURE: 42679500 547.258 -72.6543 221.692 189.714 320.768 -302.673 280.014 -22.0769 575.971 PRESSAVG: 42679500 28.2716 -3.76973 98.6929 -3.76973 -22.4565 -26.6743 98.6929 -26.6743 22.6275 GPRESSAVG: 42679500 29.1043 -2.60708 98.5315 -3.44218 -22.2226 -25.5646 98.8983 -23.8865 21.2184 TIMING: 42679500 CPU: 14968.5, 0.00836378/step Wall: 14968.5, 0.00836378/step, 17.0075 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42679500 1883.8674 10306.7105 6818.7756 78.7596 -67878.8103 -448.1785 0.0000 0.0000 21845.6090 -27393.2668 308.7113 -49238.8757 -27221.9814 309.7849 458.8471 481.3324 311182.6764 9.4809 9.3667 WRITING COORDINATES TO DCD FILE AT STEP 42680000 WRITING COORDINATES TO RESTART FILE AT STEP 42680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42680000 -154.228 238.32 168.994 238.32 92.6711 -27.9145 168.994 -27.9145 -213.443 GPRESSURE: 42680000 -321.798 16.7905 254.857 113.932 376.264 -2.0487 195.587 -168.1 -357.343 PRESSAVG: 42680000 14.8978 -12.6796 -6.8023 -12.6796 -16.594 -55.3195 -6.8023 -55.3195 -17.4623 GPRESSAVG: 42680000 15.6768 -13.6173 -6.24785 -12.0737 -16.1726 -54.6898 -8.63262 -56.2832 -17.7513 TIMING: 42680000 CPU: 14972.7, 0.00840416/step Wall: 14972.7, 0.00840416/step, 17.0885 hours remaining, 3839.011719 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: 42680000 1901.7213 10377.6286 6888.4831 87.5273 -67997.8270 -592.7669 0.0000 0.0000 22087.6660 -27247.5677 312.1320 -49335.2336 -27077.7863 309.7133 -91.6667 -100.9588 310856.4537 -6.3862 -6.0823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42680000 LDB: ============= START OF LOAD BALANCING ============== 14977.5 LDB: ============== END OF LOAD BALANCING =============== 14977.5 LDB: =============== DONE WITH MIGRATION ================ 14977.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14977.8 LDB: Largest compute 952 load 0.040897 is 13.9% of average load 0.295172 LDB: Average compute 0.010171 is 3.4% of average load 0.295172 LDB: TIME 14977.8 LOAD: AVG 0.295172 MAX 0.324601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14977.8 LOAD: AVG 0.295172 MAX 0.324601 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14977.8 LOAD: AVG 0.295172 MAX 0.310832 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14977.8 LDB: =============== DONE WITH MIGRATION ================ 14977.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42680500 -19.8891 -126.798 463.054 -126.798 -288.36 39.8793 463.054 39.8793 -158.677 GPRESSURE: 42680500 -3.60917 56.9545 303.837 -243.998 -229.325 114.793 401.92 -20.2089 -161.084 PRESSAVG: 42680500 45.0559 -38.3251 -11.7614 -38.3251 -92.0348 -14.9628 -11.7614 -14.9628 -22.7919 GPRESSAVG: 42680500 43.7953 -37.8938 -11.4228 -38.8605 -90.5363 -14.8422 -9.63472 -12.6251 -23.6382 TIMING: 42680500 CPU: 14976.9, 0.00846549/step Wall: 14976.9, 0.00846548/step, 17.212 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42680500 1878.6240 10339.7202 6809.4911 86.5464 -67872.7487 -585.0064 0.0000 0.0000 22021.7034 -27321.6700 311.1998 -49343.3734 -27142.0951 311.2381 -155.6420 -131.3392 311324.5051 -23.2570 -23.4597 PRESSURE: 42681000 131.494 19.6076 197.491 19.6076 -195.95 76.1271 197.491 76.1271 352.552 GPRESSURE: 42681000 125.05 149.108 196.484 134.22 -232.606 30.514 18.5058 44.955 430.379 PRESSAVG: 42681000 7.82761 -33.14 -7.09735 -33.14 -44.1508 16.7514 -7.09735 16.7514 2.62134 GPRESSAVG: 42681000 9.29691 -32.0224 -7.19089 -32.3072 -45.463 16.2436 -7.99862 14.634 2.86098 TIMING: 42681000 CPU: 14981.1, 0.00834345/step Wall: 14981.1, 0.00834345/step, 16.9627 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42681000 1805.9429 10430.0580 6847.1625 95.6495 -68039.0585 -546.0442 0.0000 0.0000 21981.0921 -27425.1977 310.6259 -49406.2897 -27245.8706 310.1527 96.0320 107.6076 311104.4240 -11.2340 -11.1017 PRESSURE: 42681500 -460.961 377.073 -10.5052 377.073 -663.793 395.542 -10.5052 395.542 47.2496 GPRESSURE: 42681500 -535.211 346.674 -124.665 236.12 -450.193 446.658 -126.727 386.667 30.2915 PRESSAVG: 42681500 44.895 -52.1735 7.30134 -52.1735 -2.69794 8.84062 7.30134 8.84062 -17.5671 GPRESSAVG: 42681500 43.2578 -52.5131 6.61468 -54.5834 -3.23011 7.44226 6.75111 8.53167 -18.5004 TIMING: 42681500 CPU: 14985.3, 0.00836486/step Wall: 14985.3, 0.00836486/step, 17.0051 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42681500 1863.1806 10437.3262 6883.1382 82.0249 -67916.6723 -622.1336 0.0000 0.0000 21922.4338 -27350.7022 309.7970 -49273.1360 -27182.7871 309.3873 -359.1683 -318.3708 311740.0984 8.2100 7.1758 LDB: ============= START OF LOAD BALANCING ============== 14990.9 LDB: ============== END OF LOAD BALANCING =============== 14990.9 LDB: =============== DONE WITH MIGRATION ================ 14990.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14991.2 LDB: Largest compute 754 load 0.039875 is 13.4% of average load 0.296554 LDB: Average compute 0.010225 is 3.4% of average load 0.296554 LDB: TIME 14991.2 LOAD: AVG 0.296554 MAX 0.316037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 14991.2 LOAD: AVG 0.296554 MAX 0.316037 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 14991.2 LOAD: AVG 0.296554 MAX 0.311911 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 14991.2 LDB: =============== DONE WITH MIGRATION ================ 14991.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42682000 -76.8977 197.175 448.39 197.175 -90.5294 258.358 448.39 258.358 103.058 GPRESSURE: 42682000 92.7359 313.339 436.352 371.451 -120.575 191.129 684.878 39.8662 71.8241 PRESSAVG: 42682000 -19.3072 -0.88437 -54.6914 -0.88437 40.435 49.3818 -54.6914 49.3818 -11.1304 GPRESSAVG: 42682000 -17.8773 -1.63108 -54.6432 0.317948 41.1315 49.8646 -56.5923 49.9052 -10.6606 TIMING: 42682000 CPU: 14989.5, 0.0083796/step Wall: 14989.5, 0.0083796/step, 17.0339 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42682000 1850.3321 10319.2667 6842.8307 95.5964 -67990.2768 -562.0375 0.0000 0.0000 22083.8931 -27360.3953 312.0786 -49444.2884 -27190.6778 310.1883 -21.4565 14.6617 310302.4931 3.3325 4.1979 PRESSURE: 42682500 111.883 57.5582 -89.7836 57.5582 441.342 -182.173 -89.7836 -182.173 315.212 GPRESSURE: 42682500 52.6067 115.071 -4.19362 103.487 707.204 -166.623 -173.449 -193.312 174.55 PRESSAVG: 42682500 -8.02906 1.48919 -9.04537 1.48919 -16.3457 56.0172 -9.04537 56.0172 13.1078 GPRESSAVG: 42682500 -8.46711 3.13343 -8.61033 2.54684 -14.2983 56.7215 -7.3689 55.237 13.6184 TIMING: 42682500 CPU: 14993.7, 0.00838619/step Wall: 14993.7, 0.00838619/step, 17.0461 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42682500 1897.5000 10339.4528 6914.7483 75.4606 -67781.7452 -462.3450 0.0000 0.0000 22014.3608 -27002.5676 311.0960 -49016.9285 -26835.2250 311.3482 289.4789 311.4538 312375.5572 -3.7556 -3.0490 PRESSURE: 42683000 197.912 -205.97 260.958 -205.97 -5.57565 -70.431 260.958 -70.431 -566.929 GPRESSURE: 42683000 216.003 -87.9532 220.98 -110.216 138.063 5.88048 84.5165 -30.0715 -795.079 PRESSAVG: 42683000 -32.5391 -26.2251 19.4554 -26.2251 35.4249 47.0706 19.4554 47.0706 7.56186 GPRESSAVG: 42683000 -31.9422 -25.6226 17.8614 -27.0133 32.9866 47.448 19.5931 48.3657 9.58349 TIMING: 42683000 CPU: 14997.9, 0.00837451/step Wall: 14997.9, 0.00837451/step, 17.0212 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42683000 1908.0747 10336.0948 6899.9444 85.4517 -67715.6314 -624.1234 0.0000 0.0000 22192.9543 -26917.2350 313.6198 -49110.1893 -26742.6557 312.0382 -124.8641 -147.0045 311434.5495 3.4825 3.5426 PRESSURE: 42683500 -35.7341 23.0388 169.434 23.0388 667.632 -526.846 169.434 -526.846 -137.649 GPRESSURE: 42683500 67.1147 -30.1359 40.4683 -90.9753 733.495 -439.269 -205.669 -594.613 -253.002 PRESSAVG: 42683500 -40.3261 -1.30432 -2.55104 -1.30432 9.94966 17.5094 -2.55104 17.5094 -10.944 GPRESSAVG: 42683500 -39.5953 -1.10724 -3.80271 -0.981408 8.44849 20.5812 -2.08794 16.4825 -10.2932 TIMING: 42683500 CPU: 15002.1, 0.00836921/step Wall: 15002.1, 0.00836921/step, 17.0093 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42683500 1879.0538 10486.1290 6863.7610 73.6080 -67618.9297 -571.1453 0.0000 0.0000 22147.4299 -26740.0932 312.9765 -48887.5231 -26565.0134 312.6772 164.7498 182.5357 312302.7193 -13.7735 -13.8133 LDB: ============= START OF LOAD BALANCING ============== 15004.3 LDB: ============== END OF LOAD BALANCING =============== 15004.3 LDB: =============== DONE WITH MIGRATION ================ 15004.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15004.6 LDB: Largest compute 754 load 0.041817 is 14.2% of average load 0.295233 LDB: Average compute 0.010160 is 3.4% of average load 0.295233 LDB: TIME 15004.6 LOAD: AVG 0.295233 MAX 0.321528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15004.6 LOAD: AVG 0.295233 MAX 0.321528 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15004.6 LOAD: AVG 0.295233 MAX 0.311316 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15004.6 LDB: =============== DONE WITH MIGRATION ================ 15004.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42684000 -431.512 -250.097 -126.65 -250.097 276.912 198.472 -126.65 198.472 -169.197 GPRESSURE: 42684000 -191.222 -90.4327 -175.973 -117.781 65.3426 -4.98051 -403.688 356.043 -188.801 PRESSAVG: 42684000 -12.4397 -3.78191 33.0919 -3.78191 7.90562 38.9808 33.0919 38.9808 14.3844 GPRESSAVG: 42684000 -12.4226 -4.65095 30.8325 -3.74839 5.10765 37.134 32.5507 42.2561 12.7281 TIMING: 42684000 CPU: 15006.2, 0.0083578/step Wall: 15006.2, 0.0083578/step, 16.9849 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42684000 1866.7330 10420.4071 6883.0942 87.1380 -67757.3141 -526.4706 0.0000 0.0000 21848.7012 -27177.7113 308.7550 -49026.4125 -27008.1065 310.7420 -107.9324 -104.8934 310785.3610 3.2834 1.8044 PRESSURE: 42684500 379.712 -208.347 -422.775 -208.347 -267.874 52.9747 -422.775 52.9747 513.356 GPRESSURE: 42684500 485.848 -305.669 -358.327 -304.896 -215.681 -36.3916 -326.003 -106.301 359.768 PRESSAVG: 42684500 -22.1408 -39.9818 -39.897 -39.9818 72.3697 27.2838 -39.897 27.2838 -20.001 GPRESSAVG: 42684500 -23.8439 -40.7572 -41.2948 -43.1383 72.8053 30.1488 -41.8788 25.9926 -18.6822 TIMING: 42684500 CPU: 15010.4, 0.00833588/step Wall: 15010.4, 0.00833588/step, 16.9392 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42684500 1882.1838 10289.8279 6894.1322 90.1234 -68090.6815 -382.5001 0.0000 0.0000 22082.0534 -27234.8609 312.0526 -49316.9143 -27055.7056 310.2994 208.3980 209.9786 311220.8115 10.0760 10.0931 WRITING COORDINATES TO DCD FILE AT STEP 42685000 WRITING COORDINATES TO RESTART FILE AT STEP 42685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42685000 -231.905 -54.3172 -94.1792 -54.3172 718.51 -404.42 -94.1792 -404.42 -125.863 GPRESSURE: 42685000 -123.647 123.145 -238.398 -105.985 699.336 -383.075 -78.8835 -326.494 -144.804 PRESSAVG: 42685000 -70.2236 31.3702 20.0118 31.3702 65.6493 -63.6658 20.0118 -63.6658 -36.2106 GPRESSAVG: 42685000 -70.3356 33.0533 21.0963 30.0338 64.5096 -63.6193 21.0912 -63.8669 -37.5832 TIMING: 42685000 CPU: 15014.6, 0.00840652/step Wall: 15014.6, 0.00840653/step, 17.0816 hours remaining, 3839.011719 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: 42685000 1806.1040 10345.2544 6829.0940 79.5697 -67874.9939 -362.6969 0.0000 0.0000 21802.3867 -27375.2820 308.1005 -49177.6687 -27199.0626 309.8597 120.2477 143.6284 311017.5627 -13.5950 -14.4697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42685000 LDB: ============= START OF LOAD BALANCING ============== 15017.7 LDB: ============== END OF LOAD BALANCING =============== 15017.7 LDB: =============== DONE WITH MIGRATION ================ 15017.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15018 LDB: Largest compute 2936 load 0.038938 is 13.2% of average load 0.294868 LDB: Average compute 0.010175 is 3.5% of average load 0.294868 LDB: TIME 15018 LOAD: AVG 0.294868 MAX 0.328717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15018 LOAD: AVG 0.294868 MAX 0.328717 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15018 LOAD: AVG 0.294868 MAX 0.310957 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15018 LDB: =============== DONE WITH MIGRATION ================ 15018 Info: useSync: 1 useProxySync: 0 PRESSURE: 42685500 -214.465 -322.136 39.1946 -322.136 -618.475 -122.885 39.1946 -122.885 883.104 GPRESSURE: 42685500 -219.318 -407.589 65.3003 -242.672 -494.646 -81.0591 -137.22 -72.492 829.201 PRESSAVG: 42685500 -87.1927 21.903 -5.92918 21.903 23.128 -79.7988 -5.92918 -79.7988 -0.545334 GPRESSAVG: 42685500 -87.7469 22.5262 -5.33224 24.0879 24.6276 -81.2923 -6.23976 -79.6539 -0.0686498 TIMING: 42685500 CPU: 15018.8, 0.00839964/step Wall: 15018.8, 0.00839964/step, 17.0664 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42685500 1891.2604 10298.2431 6834.3786 77.7469 -67727.6848 -600.9893 0.0000 0.0000 22058.4522 -27168.5928 311.7191 -49227.0450 -27007.2962 309.8233 16.7212 38.4123 311350.5486 -21.5367 -21.0627 PRESSURE: 42686000 -447.231 -114.34 -406.997 -114.34 863.753 -288.402 -406.997 -288.402 -196.841 GPRESSURE: 42686000 -357.76 114.121 -229.33 -390.305 688.059 -270.477 -212.435 -152.301 -151.138 PRESSAVG: 42686000 -90.0304 -45.7653 -30.7006 -45.7653 28.7807 -103.809 -30.7006 -103.809 -21.161 GPRESSAVG: 42686000 -91.3423 -44.8136 -29.1762 -46.2653 28.511 -104.186 -31.5686 -105.756 -20.2969 TIMING: 42686000 CPU: 15023, 0.00841243/step Wall: 15023, 0.00841243/step, 17.0913 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42686000 1904.8374 10375.2023 6850.4357 94.2668 -67778.0306 -605.2187 0.0000 0.0000 21890.7653 -27267.7418 309.3495 -49158.5070 -27097.1953 309.7322 73.2268 59.7203 311823.2699 -27.4702 -27.7094 PRESSURE: 42686500 -522.735 -248.292 184.776 -248.292 161.534 -55.4885 184.776 -55.4885 -132.737 GPRESSURE: 42686500 -207.032 -288.585 64.9571 -134.61 -80.6397 -90.6978 367.309 -194.89 -238.56 PRESSAVG: 42686500 -60.5461 0.0439044 4.39583 0.0439045 73.5235 -40.819 4.39583 -40.819 37.0778 GPRESSAVG: 42686500 -60.458 0.00981123 3.78247 -0.409762 73.11 -42.1947 3.38489 -40.532 35.695 TIMING: 42686500 CPU: 15027.2, 0.00840646/step Wall: 15027.2, 0.00840646/step, 17.078 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42686500 1867.4144 10311.3269 6803.8847 81.0353 -67986.9114 -501.0771 0.0000 0.0000 22094.5568 -27329.7704 312.2293 -49424.3272 -27161.4967 309.4542 -164.6460 -175.4105 312491.7142 16.6850 16.1157 LDB: ============= START OF LOAD BALANCING ============== 15031.1 LDB: ============== END OF LOAD BALANCING =============== 15031.1 LDB: =============== DONE WITH MIGRATION ================ 15031.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15031.4 LDB: Largest compute 754 load 0.038070 is 12.9% of average load 0.295220 LDB: Average compute 0.010123 is 3.4% of average load 0.295220 LDB: TIME 15031.4 LOAD: AVG 0.29522 MAX 0.320098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15031.5 LOAD: AVG 0.29522 MAX 0.320098 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15031.5 LOAD: AVG 0.29522 MAX 0.311025 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15031.5 LDB: =============== DONE WITH MIGRATION ================ 15031.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42687000 404.289 229.416 -55.435 229.416 762.867 375.771 -55.435 375.771 123.151 GPRESSURE: 42687000 462.846 263.335 -163.266 -93.8433 687.065 234.782 -105.424 -64.7193 284.87 PRESSAVG: 42687000 -69.9721 -14.9483 -49.3535 -14.9483 101.072 -12.1107 -49.3535 -12.1107 24.3446 GPRESSAVG: 42687000 -68.5624 -14.5183 -49.1043 -16.2235 99.1679 -12.3658 -49.1873 -15.1578 24.1845 TIMING: 42687000 CPU: 15031.4, 0.00837728/step Wall: 15031.4, 0.00837728/step, 17.0175 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42687000 1852.6514 10459.4214 6886.4461 87.0940 -67909.6883 -375.9495 0.0000 0.0000 21915.8580 -27084.1669 309.7041 -49000.0249 -26918.5042 309.6711 430.1025 478.2606 311189.5660 18.4813 18.2633 PRESSURE: 42687500 -545.287 -108.36 -351.19 -108.36 11.6325 80.624 -351.19 80.624 -231.121 GPRESSURE: 42687500 -509.722 4.69721 -325.49 -240.681 87.8218 -25.0568 -229.908 152.869 -283.784 PRESSAVG: 42687500 -66.7795 -75.3876 6.46884 -75.3876 114.536 80.5245 6.46884 80.5245 -4.12137 GPRESSAVG: 42687500 -65.9485 -75.7579 8.57471 -75.838 113.297 79.4387 7.72047 81.8346 -2.57841 TIMING: 42687500 CPU: 15035.6, 0.00834632/step Wall: 15035.6, 0.00834632/step, 16.9535 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42687500 1866.8678 10394.0017 6845.6888 78.2225 -68034.7263 -411.4268 0.0000 0.0000 21966.6637 -27294.7085 310.4220 -49261.3722 -27122.7022 311.7055 -254.9251 -235.2281 310531.8342 14.5449 14.9235 PRESSURE: 42688000 4.62129 243.37 -289.334 243.37 -187.866 -68.8766 -289.334 -68.8766 -817.726 GPRESSURE: 42688000 -27.1186 94.8994 -284.863 373.467 -79.5644 -1.18011 -83.6592 70.2307 -850.074 PRESSAVG: 42688000 -86.4349 15.1072 26.4707 15.1072 75.4936 45.4162 26.4707 45.4162 4.9262 GPRESSAVG: 42688000 -86.7596 15.0566 25.6184 14.6623 76.8904 45.6499 26.7492 45.5868 6.23109 TIMING: 42688000 CPU: 15039.7, 0.0083028/step Wall: 15039.7, 0.0083028/step, 16.8639 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42688000 1915.7945 10306.5998 6852.8344 90.7785 -67776.4939 -665.8076 0.0000 0.0000 21909.4555 -27366.8388 309.6136 -49276.2943 -27192.5799 309.7577 -333.6570 -318.9191 311185.4877 -2.0050 -1.2127 LDB: ============= START OF LOAD BALANCING ============== 15044.5 LDB: ============== END OF LOAD BALANCING =============== 15044.5 LDB: =============== DONE WITH MIGRATION ================ 15044.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15044.8 LDB: Largest compute 754 load 0.039132 is 13.3% of average load 0.294374 LDB: Average compute 0.010144 is 3.4% of average load 0.294374 LDB: TIME 15044.8 LOAD: AVG 0.294374 MAX 0.319552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15044.8 LOAD: AVG 0.294374 MAX 0.319552 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15044.8 LOAD: AVG 0.294374 MAX 0.310354 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15044.8 LDB: =============== DONE WITH MIGRATION ================ 15044.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42688500 -152.908 -73.7844 -195.405 -73.7844 95.9459 293.431 -195.405 293.431 -113.98 GPRESSURE: 42688500 -81.0968 -77.7246 -371.913 -107.404 77.6344 334.31 -22.6571 239.494 -104.602 PRESSAVG: 42688500 -71.3849 -24.0572 -82.8835 -24.0572 53.3726 22.7885 -82.8835 22.7885 -18.0376 GPRESSAVG: 42688500 -70.231 -22.0501 -82.1587 -23.1531 53.1916 24.6533 -82.4817 22.6411 -18.0773 TIMING: 42688500 CPU: 15043.9, 0.00839004/step Wall: 15043.9, 0.00839004/step, 17.0399 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42688500 1819.0124 10449.0225 6865.7663 85.7942 -67633.2012 -578.2294 0.0000 0.0000 21862.8817 -27128.9534 308.9554 -48991.8351 -26966.0794 310.6424 -56.9808 -36.0214 313223.6454 -12.0166 -11.7055 PRESSURE: 42689000 1342.51 5.81429 -46.189 5.81429 138.463 -247.162 -46.189 -247.162 -37.8818 GPRESSURE: 42689000 1272.26 199.343 -132.266 23.6254 287.472 -160.417 -52.2412 102.088 -90.8603 PRESSAVG: 42689000 -32.9165 -58.9841 38.5229 -58.9841 74.5952 9.3815 38.5229 9.3815 0.0606429 GPRESSAVG: 42689000 -32.8307 -58.5111 38.122 -58.0763 77.6005 9.34708 39.7523 12.8016 -1.47982 TIMING: 42689000 CPU: 15048.1, 0.00836104/step Wall: 15048.1, 0.00836104/step, 16.9799 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42689000 1891.3523 10401.5725 6848.8713 76.2608 -68066.3762 -259.2588 0.0000 0.0000 21720.6567 -27386.9215 306.9456 -49107.5781 -27219.3639 309.5518 481.0318 489.6245 310322.3301 13.9131 14.4300 PRESSURE: 42689500 -91.5132 650.957 141.044 650.957 28.8547 -336.57 141.044 -336.57 162.142 GPRESSURE: 42689500 -78.0051 855.811 -115.284 488.17 1.53345 -182.836 43.5792 -60.421 217.398 PRESSAVG: 42689500 -17.8855 11.5574 51.9673 11.5574 9.8087 61.4996 51.9673 61.4996 5.06111 GPRESSAVG: 42689500 -16.3829 10.7875 51.3117 11.1155 10.1036 58.922 52.8828 59.2875 5.30849 TIMING: 42689500 CPU: 15052.3, 0.00839898/step Wall: 15052.3, 0.00839898/step, 17.0558 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42689500 1848.5833 10234.1692 6799.0549 74.2025 -67806.8778 -646.0650 0.0000 0.0000 21975.9721 -27520.9607 310.5536 -49496.9328 -27341.1136 309.7476 33.1611 46.9754 310796.0707 -1.0052 -0.3236 LDB: ============= START OF LOAD BALANCING ============== 15057.9 LDB: ============== END OF LOAD BALANCING =============== 15057.9 LDB: =============== DONE WITH MIGRATION ================ 15057.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15058.2 LDB: Largest compute 140 load 0.036845 is 12.4% of average load 0.296101 LDB: Average compute 0.010193 is 3.4% of average load 0.296101 LDB: TIME 15058.2 LOAD: AVG 0.296101 MAX 0.324368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15058.2 LOAD: AVG 0.296101 MAX 0.324368 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15058.2 LOAD: AVG 0.296101 MAX 0.312007 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15058.2 LDB: =============== DONE WITH MIGRATION ================ 15058.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42690000 -343.906 -532.725 -342.278 -532.725 71.4884 -30.1509 -342.278 -30.1509 -239.119 GPRESSURE: 42690000 -280.307 -382.523 -191.705 -701.144 83.8848 -107.347 -262.971 111.417 -231.464 PRESSAVG: 42690000 12.0622 -61.8899 3.90051 -61.8899 -10.9697 10.9114 3.90051 10.9114 -43.4416 GPRESSAVG: 42690000 15.6586 -60.2545 5.34173 -62.7079 -12.105 11.6144 5.37548 11.4149 -43.5899 TIMING: 42690000 CPU: 15056.5, 0.00841117/step Wall: 15056.5, 0.00841117/step, 17.0793 hours remaining, 3839.011719 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: 42690000 1915.5082 10379.6947 6840.4138 85.7487 -68168.7690 -390.1712 0.0000 0.0000 21783.0308 -27554.5440 307.8270 -49337.5748 -27389.4941 308.5719 -170.5122 -142.6285 311285.0730 -14.1163 -13.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42690000 WRITING COORDINATES TO DCD FILE AT STEP 42690000 WRITING COORDINATES TO RESTART FILE AT STEP 42690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42690500 831.641 -126.625 181.066 -126.625 796.788 340.386 181.066 340.386 342.884 GPRESSURE: 42690500 840.006 -184.151 200.155 -269.839 936.873 108.391 9.3571 268.334 288.642 PRESSAVG: 42690500 -27.4765 -19.1021 40.0463 -19.1021 49.3671 1.07418 40.0463 1.07418 17.1938 GPRESSAVG: 42690500 -26.6628 -18.9989 40.3351 -18.8681 51.7211 0.859695 38.0624 -2.39562 15.05 TIMING: 42690500 CPU: 15060.7, 0.00839948/step Wall: 15060.7, 0.00839948/step, 17.0544 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42690500 1826.4120 10166.8354 6873.7426 85.9099 -68216.0344 -363.4508 0.0000 0.0000 21829.8351 -27796.7501 308.4884 -49626.5853 -27622.8879 308.7006 657.1042 688.5072 310505.2038 13.0281 13.3694 PRESSURE: 42691000 387.766 -347.513 386.002 -347.513 -110.563 -419.702 386.002 -419.702 378.622 GPRESSURE: 42691000 466.772 -374.288 310.289 -160.026 -55.0488 -398.808 203.021 -331.268 345.221 PRESSAVG: 42691000 22.443 -29.3531 49.1906 -29.3531 -27.7071 17.1515 49.1906 17.1515 10.4252 GPRESSAVG: 42691000 22.6724 -30.049 48.6197 -28.9126 -26.3708 17.371 50.8251 20.375 10.3996 TIMING: 42691000 CPU: 15064.9, 0.00838479/step Wall: 15064.9, 0.00838479/step, 17.0235 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42691000 1849.7082 10264.0197 6894.6177 97.7005 -67942.5710 -540.0454 0.0000 0.0000 21850.4898 -27526.0805 308.7803 -49376.5704 -27362.9286 308.5201 218.6083 252.3145 311736.3943 1.7204 2.2338 PRESSURE: 42691500 -607.164 -155.2 130.761 -155.2 -587.625 326.466 130.761 326.466 -873.268 GPRESSURE: 42691500 -719.109 -236.674 202.848 -322.616 -279.368 334.023 204.058 159.239 -898.763 PRESSAVG: 42691500 -5.36565 -50.9304 38.5845 -50.9304 -62.7719 -27.0447 38.5845 -27.0447 6.2881 GPRESSAVG: 42691500 -6.42416 -50.4358 36.4433 -51.6972 -63.2951 -26.5501 40.1406 -27.8368 7.33663 TIMING: 42691500 CPU: 15069.1, 0.00833878/step Wall: 15069.1, 0.00833878/step, 16.9289 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42691500 1859.4052 10423.6172 6843.3477 82.9420 -67704.4658 -572.2134 0.0000 0.0000 21807.1674 -27260.1998 308.1681 -49067.3672 -27093.0390 309.3868 -689.3522 -632.4133 312708.3581 -20.6165 -20.7942 LDB: ============= START OF LOAD BALANCING ============== 15071.3 LDB: ============== END OF LOAD BALANCING =============== 15071.3 LDB: =============== DONE WITH MIGRATION ================ 15071.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15071.6 LDB: Largest compute 90 load 0.039793 is 13.5% of average load 0.295382 LDB: Average compute 0.010178 is 3.4% of average load 0.295382 LDB: TIME 15071.6 LOAD: AVG 0.295382 MAX 0.316589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15071.6 LOAD: AVG 0.295382 MAX 0.316589 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15071.6 LOAD: AVG 0.295382 MAX 0.31141 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15071.7 LDB: =============== DONE WITH MIGRATION ================ 15071.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42692000 -180.017 -84.4025 -451.682 -84.4025 671.666 344.517 -451.682 344.517 16.9456 GPRESSURE: 42692000 -190.628 -54.366 -384.607 87.4478 818.001 294.249 -187.786 206.834 -119.158 PRESSAVG: 42692000 -8.52852 4.68303 -33.6657 4.68303 -54.8803 38.7179 -33.6657 38.7179 0.319806 GPRESSAVG: 42692000 -10.1142 6.94055 -34.5803 5.58107 -55.6687 37.3255 -33.7879 38.7392 0.305596 TIMING: 42692000 CPU: 15073.3, 0.00838527/step Wall: 15073.3, 0.00838527/step, 17.0221 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42692000 1874.3385 10360.9455 6854.8756 84.1547 -67799.1965 -532.0197 0.0000 0.0000 21901.4767 -27255.4253 309.5008 -49156.9019 -27080.4316 310.0585 169.5317 169.4049 312675.0479 -21.0297 -21.8258 PRESSURE: 42692500 273.039 333.198 78.9091 333.198 -735.272 -6.67566 78.9091 -6.67566 -246.914 GPRESSURE: 42692500 186.11 389.921 172.026 500.343 -654.298 14.4627 165.987 54.1854 -185.448 PRESSAVG: 42692500 24.2202 23.7554 -8.6006 23.7554 -63.2261 -63.9077 -8.6006 -63.9077 1.50988 GPRESSAVG: 42692500 26.066 22.4655 -10.106 21.6498 -62.2589 -65.2789 -10.1464 -61.4002 1.15949 TIMING: 42692500 CPU: 15077.4, 0.00834383/step Wall: 15077.4, 0.00834383/step, 16.9368 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42692500 1927.0779 10254.8971 6894.5443 77.9922 -67641.0771 -631.5667 0.0000 0.0000 21908.1452 -27209.9872 309.5951 -49118.1324 -27038.2950 309.4683 -236.3822 -217.8788 311044.1559 -12.4987 -11.6778 PRESSURE: 42693000 -478.668 -55.6431 -175.828 -55.6431 -563.87 -34.2563 -175.828 -34.2563 -347.275 GPRESSURE: 42693000 -467.574 -20.6254 -115.882 -33.606 -518.048 -51.7723 -73.637 371.596 -371.532 PRESSAVG: 42693000 10.2866 -10.0286 16.034 -10.0286 1.39671 54.4502 16.034 54.4502 43.2591 GPRESSAVG: 42693000 9.43679 -11.5222 14.4924 -10.7855 0.883415 53.6938 13.956 53.4129 42.5849 TIMING: 42693000 CPU: 15081.6, 0.00836748/step Wall: 15081.6, 0.00836748/step, 16.9837 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42693000 1916.9822 10280.2846 6851.1842 80.4675 -67784.4559 -599.2406 0.0000 0.0000 21821.4513 -27433.3267 308.3699 -49254.7780 -27258.6178 308.9822 -463.2709 -452.3844 311974.1001 18.3141 17.6350 LDB: ============= START OF LOAD BALANCING ============== 15084.7 LDB: ============== END OF LOAD BALANCING =============== 15084.7 LDB: =============== DONE WITH MIGRATION ================ 15084.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15085 LDB: Largest compute 140 load 0.037514 is 12.7% of average load 0.296515 LDB: Average compute 0.010179 is 3.4% of average load 0.296515 LDB: TIME 15085 LOAD: AVG 0.296515 MAX 0.317839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15085 LOAD: AVG 0.296515 MAX 0.317839 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15085 LOAD: AVG 0.296515 MAX 0.312702 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15085 LDB: =============== DONE WITH MIGRATION ================ 15085 Info: useSync: 1 useProxySync: 0 PRESSURE: 42693500 319.317 -150.569 -39.8851 -150.569 539.497 66.7516 -39.8851 66.7516 -232.201 GPRESSURE: 42693500 318.393 -197.986 -66.396 -47.6083 534.691 114.789 -79.4918 144.944 -183.625 PRESSAVG: 42693500 -42.6942 18.5426 -1.02225 18.5426 6.37546 53.5147 -1.02225 53.5147 25.2641 GPRESSAVG: 42693500 -42.1139 20.3386 -1.57867 18.7302 5.07478 54.8268 -0.313576 51.3195 23.9198 TIMING: 42693500 CPU: 15085.8, 0.00839009/step Wall: 15085.8, 0.00839009/step, 17.0284 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42693500 1828.7954 10340.4770 6936.6778 85.4800 -67953.5702 -428.9907 0.0000 0.0000 21900.2900 -27290.8407 309.4841 -49191.1307 -27122.9409 309.6132 208.8712 223.1530 310450.8398 -3.6849 -4.3731 PRESSURE: 42694000 4.07315 172.053 -179.232 172.053 -187.607 141.666 -179.232 141.666 531.55 GPRESSURE: 42694000 -54.5404 145.567 -169.461 113.847 -129.168 -26.2276 -3.75737 21.1281 580.563 PRESSAVG: 42694000 -38.9678 -52.5702 33.8691 -52.5702 66.914 -2.29766 33.8691 -2.29766 -11.6318 GPRESSAVG: 42694000 -39.1607 -50.2371 33.2565 -53.2625 66.9633 -2.06342 31.8323 -2.2816 -10.9842 TIMING: 42694000 CPU: 15090, 0.0083517/step Wall: 15090, 0.0083517/step, 16.9493 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42694000 1835.6274 10409.6776 6904.9579 75.6213 -68041.3968 -484.6971 0.0000 0.0000 21919.8402 -27380.3694 309.7603 -49300.2096 -27202.7553 309.6071 116.0052 132.2847 310934.7434 5.4381 5.6062 PRESSURE: 42694500 -865.71 -210.345 -189.469 -210.345 -852.984 -142.915 -189.469 -142.915 -378.265 GPRESSURE: 42694500 -986.222 -312.198 -190.16 12.7218 -807.364 -190.619 -298.134 -159.589 -291.551 PRESSAVG: 42694500 -22.2346 -39.5333 -7.44165 -39.5333 -12.5292 31.6829 -7.44165 31.6829 -7.32371 GPRESSAVG: 42694500 -21.1259 -39.4539 -6.4259 -41.5629 -11.8339 33.2348 -7.90833 31.2828 -7.7913 TIMING: 42694500 CPU: 15094.2, 0.00834792/step Wall: 15094.2, 0.00834793/step, 16.9405 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42694500 1904.3192 10244.8261 6879.9164 104.0636 -67937.4284 -567.8092 0.0000 0.0000 21693.2862 -27678.8261 306.5588 -49372.1123 -27508.0737 309.0362 -698.9864 -695.0456 313129.7860 -14.0292 -13.5837 LDB: ============= START OF LOAD BALANCING ============== 15098.1 LDB: ============== END OF LOAD BALANCING =============== 15098.1 LDB: =============== DONE WITH MIGRATION ================ 15098.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15098.4 LDB: Largest compute 754 load 0.038155 is 12.9% of average load 0.296118 LDB: Average compute 0.010178 is 3.4% of average load 0.296118 LDB: TIME 15098.4 LOAD: AVG 0.296118 MAX 0.321229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15098.4 LOAD: AVG 0.296118 MAX 0.321229 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15098.4 LOAD: AVG 0.296118 MAX 0.311899 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15098.4 LDB: =============== DONE WITH MIGRATION ================ 15098.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42695000 WRITING COORDINATES TO RESTART FILE AT STEP 42695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42695000 -414.991 161.46 -48.4964 161.46 -174.223 -61.8209 -48.4964 -61.8209 441.172 GPRESSURE: 42695000 -213.811 281.356 -214.848 203.984 -299.565 -16.5285 -2.47622 -34.2263 391.018 PRESSAVG: 42695000 -58.1841 63.9887 51.6693 63.9887 15.5751 4.71689 51.6693 4.71689 -30.8288 GPRESSAVG: 42695000 -56.105 64.7235 51.0749 62.1105 14.3547 4.62403 51.9815 3.30878 -28.8263 TIMING: 42695000 CPU: 15098.4, 0.00840485/step Wall: 15098.4, 0.00840485/step, 17.0548 hours remaining, 3839.011719 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: 42695000 1876.1404 10247.1866 6849.3985 87.5002 -67625.6230 -542.5355 0.0000 0.0000 21877.1393 -27230.7935 309.1569 -49107.9329 -27056.1952 309.0044 -49.3476 -40.7859 312403.0447 -24.4793 -23.5255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42695000 PRESSURE: 42695500 -501.079 279.849 -18.158 279.849 -337.977 -237.679 -18.158 -237.679 -238.433 GPRESSURE: 42695500 -243.573 229.54 -62.9871 246.534 -421.304 -112.275 -77.1147 -326.468 -297.159 PRESSAVG: 42695500 -51.3985 -35.919 26.0578 -35.919 -9.85333 16.6938 26.0578 16.6938 -6.04007 GPRESSAVG: 42695500 -51.9174 -34.8877 25.948 -35.2684 -9.80355 15.0961 25.4438 17.528 -4.86873 TIMING: 42695500 CPU: 15102.5, 0.00835098/step Wall: 15102.5, 0.00835098/step, 16.9444 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42695500 1933.1246 10301.5782 6881.3692 79.5353 -67706.0296 -535.0077 0.0000 0.0000 21835.3774 -27210.0527 308.5667 -49045.4301 -27047.6932 310.2318 -359.1629 -320.6785 312335.4006 -22.4306 -22.1966 PRESSURE: 42696000 -23.7918 -48.6708 -280.55 -48.6708 116.574 7.97324 -280.55 7.97324 -68.7226 GPRESSURE: 42696000 76.0574 44.0801 -210.035 -87.1784 71.9784 -76.092 -38.8073 -115.63 -81.8587 PRESSAVG: 42696000 35.8917 3.67699 21.3558 3.67699 6.45659 40.2331 21.3558 40.2331 -11.2287 GPRESSAVG: 42696000 37.6129 0.787295 18.6703 5.17158 5.42141 38.5287 21.7122 40.2906 -14.4755 TIMING: 42696000 CPU: 15106.7, 0.0083285/step Wall: 15106.7, 0.0083285/step, 16.8976 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42696000 1835.0042 10524.8547 6907.1340 90.9243 -67841.6535 -489.9009 0.0000 0.0000 22114.7549 -26858.8824 312.5148 -48973.6373 -26686.7164 310.9800 8.0199 22.0590 311820.2947 10.3732 9.5196 LDB: ============= START OF LOAD BALANCING ============== 15111.4 LDB: ============== END OF LOAD BALANCING =============== 15111.4 LDB: =============== DONE WITH MIGRATION ================ 15111.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15111.8 LDB: Largest compute 144 load 0.039836 is 13.4% of average load 0.296563 LDB: Average compute 0.010166 is 3.4% of average load 0.296563 LDB: TIME 15111.8 LOAD: AVG 0.296563 MAX 0.320426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15111.8 LOAD: AVG 0.296563 MAX 0.320426 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15111.8 LOAD: AVG 0.296563 MAX 0.312441 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15111.8 LDB: =============== DONE WITH MIGRATION ================ 15111.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42696500 860.222 -90.1534 -178.155 -90.1534 373.111 -168.415 -178.155 -168.415 732.336 GPRESSURE: 42696500 835.978 -148.635 -70.9112 33.0349 336.014 -309.87 -267.172 -225.288 858.685 PRESSAVG: 42696500 48.9547 -11.8957 -11.341 -11.8957 -27.7246 1.4377 -11.341 1.4377 15.2933 GPRESSAVG: 42696500 49.0374 -9.05322 -10.1445 -12.1408 -27.5655 1.33203 -13.6582 2.27922 17.0193 TIMING: 42696500 CPU: 15110.9, 0.00839184/step Wall: 15110.9, 0.00839184/step, 17.025 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42696500 1838.5180 10369.2774 6881.5049 83.2480 -68065.0779 -320.0159 0.0000 0.0000 22015.3295 -27197.2159 311.1097 -49212.5454 -27012.6757 311.3373 655.2230 676.8922 310158.2345 12.1745 12.8304 PRESSURE: 42697000 -310.786 -2.75042 -66.1709 -2.75042 -265.984 248.702 -66.1709 248.702 293.681 GPRESSURE: 42697000 -196.493 7.64754 124.206 154.547 -359.14 233.513 -224.703 301.298 221.681 PRESSAVG: 42697000 76.0091 1.64386 -21.1069 1.64386 -25.2927 -58.7383 -21.1069 -58.7383 1.48756 GPRESSAVG: 42697000 75.7646 -0.793487 -20.8648 2.3544 -24.8785 -59.3071 -19.432 -60.3086 0.513275 TIMING: 42697000 CPU: 15115.1, 0.00841885/step Wall: 15115.1, 0.00841885/step, 17.0786 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42697000 1803.0554 10257.2030 6858.7702 98.2140 -67636.0341 -763.4882 0.0000 0.0000 21771.8518 -27610.4278 307.6690 -49382.2797 -27435.6817 308.7057 -94.3630 -111.3173 313712.8633 17.4013 17.1331 PRESSURE: 42697500 139.894 137.709 -183.517 137.709 66.1339 148.242 -183.517 148.242 -139.703 GPRESSURE: 42697500 195.676 -2.22212 -104.129 174.669 123.341 77.4976 -185.4 72.2658 -208.933 PRESSAVG: 42697500 -75.2057 5.15834 -7.93309 5.15834 -26.2712 17.6668 -7.93309 17.6668 -39.9658 GPRESSAVG: 42697500 -75.7913 5.10163 -8.54898 3.44451 -25.6962 18.083 -7.76838 17.927 -42.1168 TIMING: 42697500 CPU: 15119.3, 0.00843712/step Wall: 15119.3, 0.00843712/step, 17.1145 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42697500 1835.4435 10404.1691 6864.0218 76.4605 -67845.3551 -547.3641 0.0000 0.0000 21865.7027 -27346.9216 308.9953 -49212.6243 -27183.5401 308.2719 22.1084 36.6947 311739.4366 -47.1476 -47.8681 LDB: ============= START OF LOAD BALANCING ============== 15124.9 LDB: ============== END OF LOAD BALANCING =============== 15124.9 LDB: =============== DONE WITH MIGRATION ================ 15124.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15125.3 LDB: Largest compute 1466 load 0.039529 is 13.3% of average load 0.297547 LDB: Average compute 0.010249 is 3.4% of average load 0.297547 LDB: TIME 15125.3 LOAD: AVG 0.297547 MAX 0.323421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15125.3 LOAD: AVG 0.297547 MAX 0.323421 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15125.3 LOAD: AVG 0.297547 MAX 0.313234 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15125.3 LDB: =============== DONE WITH MIGRATION ================ 15125.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42698000 -168.845 177.815 270.26 177.815 -318.845 -157.719 270.26 -157.719 -123.904 GPRESSURE: 42698000 -13.032 293.983 84.6418 128.009 -457.427 -133.893 103.74 -202.441 -204.262 PRESSAVG: 42698000 80.5732 -33.6209 -13.2432 -33.6209 -63.672 52.821 -13.2432 52.821 -4.36724 GPRESSAVG: 42698000 79.4906 -32.793 -12.2249 -34.3173 -65.8389 51.8509 -14.6249 53.7465 -4.15437 TIMING: 42698000 CPU: 15123.6, 0.00845928/step Wall: 15123.6, 0.00845928/step, 17.1582 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42698000 1873.9811 10399.2907 6919.4073 85.5969 -67907.8034 -417.1915 0.0000 0.0000 21928.2645 -27118.4543 309.8794 -49046.7189 -26951.0214 310.1475 -203.8643 -224.9070 310080.7667 4.1780 3.1658 PRESSURE: 42698500 -335.35 -253.226 125.675 -253.226 -120.016 348.889 125.675 348.889 -63.5755 GPRESSURE: 42698500 -269.831 -48.9558 103.023 -34.7409 -150.209 292.424 49.8848 345.919 -47.2734 PRESSAVG: 42698500 65.8389 30.5172 -20.697 30.5172 -69.0145 37.8289 -20.697 37.8289 -23.0441 GPRESSAVG: 42698500 64.5085 30.4235 -20.5539 29.7063 -66.7351 36.5547 -21.5132 37.6235 -22.7471 TIMING: 42698500 CPU: 15127.8, 0.00847646/step Wall: 15127.8, 0.00847646/step, 17.1919 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42698500 1875.2816 10318.2407 6876.9631 92.1011 -67706.1959 -648.8075 0.0000 0.0000 22023.3011 -27169.1158 311.2224 -49192.4169 -26990.4351 310.5243 -172.9806 -155.7713 310876.7816 -8.7399 -8.3246 PRESSURE: 42699000 -184.311 -74.7357 -86.8831 -74.7357 -316.312 262.701 -86.8831 262.701 218.136 GPRESSURE: 42699000 -161.835 -116.686 -87.9075 -17.402 -224.121 226.506 -245.674 45.4172 140.376 PRESSAVG: 42699000 1.92581 28.9193 5.93904 28.9193 -16.0057 -30.042 5.93904 -30.042 1.14327 GPRESSAVG: 42699000 3.30416 29.0803 4.46904 27.9863 -16.757 -28.4695 7.23754 -31.1881 -0.662709 TIMING: 42699000 CPU: 15132, 0.00843875/step Wall: 15132, 0.00843874/step, 17.1142 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42699000 1879.6699 10395.0329 6881.5629 86.5920 -67810.8863 -506.9187 0.0000 0.0000 21987.1377 -27087.8096 310.7113 -49074.9473 -26908.2443 309.8964 -94.1625 -81.8601 311706.5775 -4.3122 -4.7052 PRESSURE: 42699500 -471.343 -327.874 -32.9743 -327.874 -327.406 166.779 -32.9743 166.779 305.79 GPRESSURE: 42699500 -549.825 -203.101 -144.769 -227.199 -200.87 221.862 121.498 183.383 344.499 PRESSAVG: 42699500 44.7653 -22.5117 -76.0398 -22.5117 -23.3642 11.2731 -76.0398 11.2731 8.89293 GPRESSAVG: 42699500 44.3874 -22.1863 -77.0872 -20.9538 -24.3293 12.7537 -77.9781 12.9313 10.4006 TIMING: 42699500 CPU: 15136.2, 0.00843844/step Wall: 15136.2, 0.00843844/step, 17.1125 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42699500 1917.4613 10397.5952 6866.4167 81.5581 -67765.4561 -489.3337 0.0000 0.0000 22080.2560 -26911.5026 312.0272 -48991.7585 -26747.5998 311.2261 -164.3199 -135.3986 312115.1808 10.0980 10.1529 LDB: ============= START OF LOAD BALANCING ============== 15138.5 LDB: ============== END OF LOAD BALANCING =============== 15138.5 LDB: =============== DONE WITH MIGRATION ================ 15138.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15138.8 LDB: Largest compute 754 load 0.038517 is 13.0% of average load 0.296700 LDB: Average compute 0.010219 is 3.4% of average load 0.296700 LDB: TIME 15138.8 LOAD: AVG 0.2967 MAX 0.324913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15138.8 LOAD: AVG 0.2967 MAX 0.324913 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15138.8 LOAD: AVG 0.2967 MAX 0.312894 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15138.8 LDB: =============== DONE WITH MIGRATION ================ 15138.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42700000 WRITING COORDINATES TO RESTART FILE AT STEP 42700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42700000 32.6276 -417.825 110.022 -417.825 -379.426 22.2672 110.022 22.2672 -233.569 GPRESSURE: 42700000 31.287 -238.165 185.471 -121.032 -301.285 -36.408 -12.4068 7.43428 -211.194 PRESSAVG: 42700000 27.4867 22.1116 -24.2105 22.1116 44.8254 71.7489 -24.2105 71.7489 40.6185 GPRESSAVG: 42700000 23.8615 22.377 -22.1942 21.4102 45.6122 71.9371 -22.7959 74.0763 41.7071 TIMING: 42700000 CPU: 15140.5, 0.00847254/step Wall: 15140.5, 0.00847254/step, 17.1804 hours remaining, 3839.011719 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: 42700000 1909.8996 10399.3129 6890.6855 69.1837 -67564.4646 -778.2627 0.0000 0.0000 21897.3816 -27176.2641 309.4430 -49073.6457 -27010.8148 311.3911 -193.4560 -160.3976 311896.2069 37.6435 37.0603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42700000 PRESSURE: 42700500 23.1206 232.207 -201.09 232.207 -336.062 160.378 -201.09 160.378 520.603 GPRESSURE: 42700500 -82.5772 8.51786 -153.191 196.154 -163.435 246.67 -248.141 172.497 508.287 PRESSAVG: 42700500 -26.2498 16.3018 -55.5666 16.3018 33.3222 11.2768 -55.5666 11.2768 -2.65337 GPRESSAVG: 42700500 -26.8907 17.0049 -57.8763 16.6759 33.235 9.76714 -55.0869 10.1574 -3.36684 TIMING: 42700500 CPU: 15144.7, 0.00837747/step Wall: 15144.7, 0.00837747/step, 16.9865 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42700500 1834.1936 10367.2144 6863.2778 84.4531 -67673.4306 -626.0527 0.0000 0.0000 21832.1792 -27318.1653 308.5215 -49150.3445 -27162.9212 309.9521 69.2206 87.4251 310673.5704 1.4730 0.9925 PRESSURE: 42701000 -595.698 380.89 -162.834 380.89 -86.7709 139.554 -162.834 139.554 203.89 GPRESSURE: 42701000 -552.087 178.428 -82.9316 186.434 -48.6369 25.2387 93.315 73.2246 189.796 PRESSAVG: 42701000 -12.848 8.89982 -56.3686 8.89982 -13.7181 -29.2592 -56.3686 -29.2592 -34.5107 GPRESSAVG: 42701000 -13.0349 9.3942 -56.3414 8.89368 -13.1792 -26.3234 -54.4234 -30.8304 -35.7061 TIMING: 42701000 CPU: 15148.9, 0.00840219/step Wall: 15148.9, 0.00840219/step, 17.0354 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42701000 1868.6522 10265.0487 6861.7642 81.2750 -67893.0780 -565.5914 0.0000 0.0000 21961.7593 -27420.1701 310.3527 -49381.9294 -27246.7303 310.0943 -159.5264 -136.9760 310570.9911 -20.3589 -20.6401 LDB: ============= START OF LOAD BALANCING ============== 15151.9 LDB: ============== END OF LOAD BALANCING =============== 15151.9 LDB: =============== DONE WITH MIGRATION ================ 15151.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15152.3 LDB: Largest compute 952 load 0.038056 is 12.8% of average load 0.297034 LDB: Average compute 0.010237 is 3.4% of average load 0.297034 LDB: TIME 15152.3 LOAD: AVG 0.297034 MAX 0.323814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15152.3 LOAD: AVG 0.297034 MAX 0.323814 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15152.3 LOAD: AVG 0.297034 MAX 0.312903 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15152.3 LDB: =============== DONE WITH MIGRATION ================ 15152.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42701500 392.332 -50.2422 -98.9024 -50.2422 183.957 30.5259 -98.9024 30.5259 -294.993 GPRESSURE: 42701500 427.706 -30.412 -175.135 -184.535 151.683 58.6269 -9.45367 17.3841 -243.415 PRESSAVG: 42701500 9.87681 42.8849 38.464 42.8849 4.61185 30.7336 38.464 30.7336 -44.1103 GPRESSAVG: 42701500 8.52358 41.989 38.5605 45.2262 3.11313 30.1196 36.274 31.8383 -43.4557 TIMING: 42701500 CPU: 15153.1, 0.0083724/step Wall: 15153.1, 0.0083724/step, 16.9739 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42701500 1880.0770 10501.1296 6835.5731 77.2560 -68246.1369 -454.0240 0.0000 0.0000 22027.4805 -27378.6447 311.2814 -49406.1252 -27204.4747 309.2298 93.7654 111.9911 310450.8567 -9.8739 -10.6063 PRESSURE: 42702000 -452.826 -308.435 -149.267 -308.435 -98.2252 40.5101 -149.267 40.5101 188.057 GPRESSURE: 42702000 -289.703 -358.349 -95.4769 -147.9 -39.7497 -170.633 -54.1919 -61.3009 34.8488 PRESSAVG: 42702000 33.1989 -31.0169 45.2088 -31.0169 6.66344 -28.2307 45.2088 -28.2307 -2.67909 GPRESSAVG: 42702000 33.3273 -30.724 45.8295 -30.0613 7.79697 -30.2338 48.2169 -25.5435 -1.26934 TIMING: 42702000 CPU: 15157.2, 0.00836015/step Wall: 15157.2, 0.00836015/step, 16.9479 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42702000 1895.8882 10307.2252 6781.6838 87.8075 -67823.6139 -637.6672 0.0000 0.0000 22058.4568 -27330.2196 311.7192 -49388.6764 -27169.9165 310.1098 -120.9979 -98.2012 311522.2602 12.3944 13.2850 PRESSURE: 42702500 -727.068 264.334 180.524 264.334 -168.987 -500.562 180.524 -500.562 -642.882 GPRESSURE: 42702500 -560.744 279.505 288.13 319.582 -334.723 -497.482 164.429 -511.765 -572.019 PRESSAVG: 42702500 48.1459 16.3436 36.7401 16.3436 -23.8845 26.9309 36.7401 26.9309 21.65 GPRESSAVG: 42702500 46.5599 18.3791 36.0743 16.6724 -23.0535 28.725 38.5557 27.1375 21.1333 TIMING: 42702500 CPU: 15161.4, 0.00837756/step Wall: 15161.4, 0.00837756/step, 16.982 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42702500 1921.8150 10206.1602 6854.0718 84.1250 -67950.4551 -525.5568 0.0000 0.0000 22007.8736 -27401.9662 311.0044 -49409.8399 -27229.2613 310.2019 -512.9792 -489.1617 309341.1993 15.3038 14.8799 LDB: ============= START OF LOAD BALANCING ============== 15165.3 LDB: ============== END OF LOAD BALANCING =============== 15165.3 LDB: =============== DONE WITH MIGRATION ================ 15165.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15165.7 LDB: Largest compute 754 load 0.037530 is 12.7% of average load 0.296415 LDB: Average compute 0.010226 is 3.5% of average load 0.296415 LDB: TIME 15165.7 LOAD: AVG 0.296415 MAX 0.320441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15165.7 LOAD: AVG 0.296415 MAX 0.320441 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15165.7 LOAD: AVG 0.296415 MAX 0.312079 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15165.7 LDB: =============== DONE WITH MIGRATION ================ 15165.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42703000 145.477 -224.996 -337.239 -224.996 -246.311 388.991 -337.239 388.991 237.234 GPRESSURE: 42703000 106.314 -256.573 -435.442 78.8826 -232.026 285.573 105.948 339.351 301.262 PRESSAVG: 42703000 18.645 -29.8326 27.6908 -29.8326 -7.58481 16.8627 27.6908 16.8627 35.0343 GPRESSAVG: 42703000 19.2582 -29.7481 26.6587 -29.1504 -8.02278 16.8256 27.1084 15.4155 34.7131 TIMING: 42703000 CPU: 15165.6, 0.00838398/step Wall: 15165.6, 0.00838398/step, 16.9939 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42703000 1877.4856 10327.8888 6893.0752 81.8577 -67778.5472 -668.4181 0.0000 0.0000 21890.5455 -27376.1127 309.3464 -49266.6581 -27197.4215 309.6219 45.4666 58.5166 310708.2416 15.3648 15.3162 PRESSURE: 42703500 179.353 269.983 203.11 269.983 223.244 145.087 203.11 145.087 136.21 GPRESSURE: 42703500 47.5574 156.528 227.175 196.016 179.807 238.341 126.976 117.431 332.416 PRESSAVG: 42703500 -25.6181 35.1194 51.7106 35.1194 -56.9012 -1.45576 51.7106 -1.45576 -7.5834 GPRESSAVG: 42703500 -24.8692 33.3779 53.1341 34.4213 -55.4398 -3.40349 50.4575 -2.64569 -8.64934 TIMING: 42703500 CPU: 15169.8, 0.00835223/step Wall: 15169.8, 0.00835223/step, 16.9284 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42703500 1869.6777 10216.1720 6927.9848 95.9931 -67978.3181 -496.1920 0.0000 0.0000 21653.0175 -27711.6651 305.9897 -49364.6826 -27542.8127 309.3458 179.6023 186.5933 310432.6962 -30.0342 -29.6528 PRESSURE: 42704000 473.07 432.896 -169.082 432.896 291.53 -4.87388 -169.082 -4.87388 538.913 GPRESSURE: 42704000 508.923 563.371 -214.975 359.759 431.416 25.3153 -141.625 91.7225 438.908 PRESSAVG: 42704000 65.9558 23.4354 -3.83921 23.4354 -5.74376 30.2515 -3.83921 30.2515 -11.9504 GPRESSAVG: 42704000 66.9871 23.7884 -5.72898 23.2479 -6.79533 30.5511 0.121238 28.0493 -12.0452 TIMING: 42704000 CPU: 15174, 0.00838886/step Wall: 15174, 0.00838886/step, 17.0014 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42704000 1812.4027 10282.2954 6894.6268 72.4081 -68050.3008 -523.8339 0.0000 0.0000 21716.5320 -27795.8697 306.8873 -49512.4017 -27631.5013 307.8969 434.5044 459.7489 309858.4367 16.0872 16.0489 LDB: ============= START OF LOAD BALANCING ============== 15178.7 LDB: ============== END OF LOAD BALANCING =============== 15178.7 LDB: =============== DONE WITH MIGRATION ================ 15178.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15179.1 LDB: Largest compute 754 load 0.039199 is 13.2% of average load 0.296212 LDB: Average compute 0.010185 is 3.4% of average load 0.296212 LDB: TIME 15179.1 LOAD: AVG 0.296212 MAX 0.323948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15179.1 LOAD: AVG 0.296212 MAX 0.323948 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15179.1 LOAD: AVG 0.296212 MAX 0.31212 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15179.1 LDB: =============== DONE WITH MIGRATION ================ 15179.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42704500 -348.421 187.667 73.6014 187.667 250.852 127.352 73.6014 127.352 -311.82 GPRESSURE: 42704500 -443.194 243.295 116.37 11.2609 283.012 121.683 69.2224 204.822 -269.976 PRESSAVG: 42704500 5.16622 8.4195 16.9939 8.4195 -7.77828 12.7215 16.9939 12.7215 -15.1476 GPRESSAVG: 42704500 5.49094 8.79784 18.1205 7.41924 -9.24381 13.8178 14.4392 12.2708 -15.0804 TIMING: 42704500 CPU: 15178.2, 0.00839285/step Wall: 15178.2, 0.00839285/step, 17.0083 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42704500 1901.9234 10372.9966 6888.1140 83.4728 -67925.6554 -582.1014 0.0000 0.0000 21972.5223 -27288.7278 310.5048 -49261.2501 -27118.1673 308.6825 -136.4627 -143.3859 311281.6899 -5.9199 -6.2778 WRITING COORDINATES TO DCD FILE AT STEP 42705000 WRITING COORDINATES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42705000 -186.212 -171.221 -317.334 -171.221 255.12 265.574 -317.334 265.574 -54.2997 GPRESSURE: 42705000 -94.9493 -113.996 -173.588 -84.3796 346.73 185.284 -154.908 136.125 -43.9418 PRESSAVG: 42705000 25.4436 49.0035 -0.329004 49.0035 -45.6803 59.4975 -0.329004 59.4975 -4.69683 GPRESSAVG: 42705000 27.2635 46.0146 0.775577 49.5535 -45.4549 58.1568 -0.971018 61.5587 -5.60136 TIMING: 42705000 CPU: 15182.4, 0.00845482/step Wall: 15182.4, 0.00845482/step, 17.1328 hours remaining, 3839.011719 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: 42705000 1862.8656 10438.0675 6898.0329 74.9495 -67829.7035 -563.2634 0.0000 0.0000 21985.1731 -27133.8783 310.6836 -49119.0514 -26953.6981 309.5639 4.8695 69.2795 311971.5671 -8.3112 -7.9309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42705000 PRESSURE: 42705500 11.9994 -76.8237 -223.024 -76.8237 -230.7 135.039 -223.024 135.039 -299.715 GPRESSURE: 42705500 -83.5841 -48.7924 -186.607 41.9809 -196.493 169.04 -224.092 123.766 -229.024 PRESSAVG: 42705500 36.6418 30.5283 0.510046 30.5283 -60.6698 13.972 0.510046 13.972 7.96451 GPRESSAVG: 42705500 37.5638 30.6242 0.18223 30.4178 -58.5275 14.7349 1.12738 10.3472 10.2128 TIMING: 42705500 CPU: 15186.6, 0.00842211/step Wall: 15186.6, 0.00842211/step, 17.0653 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42705500 1892.0346 10442.0203 6872.1193 72.5513 -67623.0998 -687.6873 0.0000 0.0000 22046.8999 -26985.1617 311.5559 -49032.0616 -26821.9585 310.8950 -172.8053 -169.7003 312685.4258 -5.3545 -3.5836 LDB: ============= START OF LOAD BALANCING ============== 15192.2 LDB: ============== END OF LOAD BALANCING =============== 15192.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15192.2 LDB: ============= START OF LOAD BALANCING ============== 15192.5 LDB: Largest compute 1092 load 0.038872 is 13.2% of average load 0.295561 LDB: Average compute 0.010162 is 3.4% of average load 0.295561 LDB: TIME 15192.5 LOAD: AVG 0.295561 MAX 0.320275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15192.5 LOAD: AVG 0.295561 MAX 0.320275 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15192.5 LOAD: AVG 0.295561 MAX 0.311382 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15192.6 LDB: =============== DONE WITH MIGRATION ================ 15192.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42706000 79.5417 63.8796 -205.036 63.8796 -728.052 -84.5496 -205.036 -84.5496 -505.346 GPRESSURE: 42706000 -74.3459 8.00266 -89.945 -90.4224 -579.687 -139.224 -148.585 -37.1629 -484.395 PRESSAVG: 42706000 9.17032 -11.8937 55.7016 -11.8937 -22.1747 25.4302 55.7016 25.4302 -0.262843 GPRESSAVG: 42706000 8.88488 -12.1604 54.1574 -11.4967 -22.3806 27.2769 56.6166 27.2968 -0.859894 TIMING: 42706000 CPU: 15190.8, 0.00840803/step Wall: 15190.8, 0.00840803/step, 17.0356 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42706000 1859.6565 10452.5377 6814.0683 68.7710 -67694.3100 -672.2338 0.0000 0.0000 21824.0284 -27347.4820 308.4064 -49171.5104 -27175.4671 310.3707 -384.6187 -379.4759 311901.5772 -4.4224 -4.7852 PRESSURE: 42706500 -90.518 -418.444 -63.1922 -418.444 123.148 71.7445 -63.1922 71.7445 151.226 GPRESSURE: 42706500 -89.638 -349.598 -239.916 -334.231 272.644 61.4758 -111.049 -28.587 125.256 PRESSAVG: 42706500 -16.0866 -7.17219 79.0503 -7.17219 46.8706 8.16502 79.0503 8.16502 16.8435 GPRESSAVG: 42706500 -17.5133 -6.42838 77.8885 -7.96695 48.0624 5.83004 76.3214 10.9327 17.0522 TIMING: 42706500 CPU: 15195, 0.00832988/step Wall: 15195, 0.00832988/step, 16.8761 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42706500 1802.1520 10369.4809 6863.7481 87.7903 -67736.8579 -647.5641 0.0000 0.0000 21942.6545 -27318.5962 310.0827 -49261.2506 -27143.0228 309.7940 61.2856 102.7540 311755.9205 15.8758 15.8671 PRESSURE: 42707000 325.818 6.36214 204.315 6.36214 525.818 11.5083 204.315 11.5083 -28.3209 GPRESSURE: 42707000 394.137 -60.8838 280.011 19.4399 449.677 20.8508 277.135 171.243 60.466 PRESSAVG: 42707000 23.9778 23.3297 82.816 23.3297 -45.5372 11.8582 82.816 11.8582 0.757148 GPRESSAVG: 42707000 23.1053 22.0216 84.0645 23.0161 -46.5333 13.6214 84.1364 10.6933 0.5378 TIMING: 42707000 CPU: 15199.2, 0.00834942/step Wall: 15199.2, 0.00834942/step, 16.9145 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42707000 1809.4174 10380.7435 6892.2332 74.6306 -67813.9142 -592.5475 0.0000 0.0000 21956.6974 -27292.7397 310.2812 -49249.4371 -27113.1534 310.4932 274.4385 301.4266 310299.0457 -6.9341 -7.6301 PRESSURE: 42707500 709.923 -180.756 -82.8436 -180.756 -195.468 110.595 -82.8436 110.595 479.933 GPRESSURE: 42707500 572.444 -132.221 -106.126 86.8646 -204.994 -19.1852 -233.464 77.6879 642.579 PRESSAVG: 42707500 56.3142 -8.06108 3.6203 -8.06108 -95.1816 18.9198 3.6203 18.9198 -18.1738 GPRESSAVG: 42707500 54.2046 -7.05901 5.65892 -7.25408 -96.2901 17.4111 3.76558 19.126 -17.8916 TIMING: 42707500 CPU: 15203.3, 0.00837471/step Wall: 15203.3, 0.00837471/step, 16.9646 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42707500 1853.9657 10260.9166 6858.8081 78.4431 -67943.4964 -565.1924 0.0000 0.0000 21984.7234 -27471.8319 310.6772 -49456.5553 -27302.9466 308.9942 331.4626 336.6763 311017.6335 -19.0137 -19.9924 LDB: ============= START OF LOAD BALANCING ============== 15205.6 LDB: ============== END OF LOAD BALANCING =============== 15205.6 LDB: =============== DONE WITH MIGRATION ================ 15205.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15205.9 LDB: Largest compute 754 load 0.040562 is 13.7% of average load 0.296613 LDB: Average compute 0.010193 is 3.4% of average load 0.296613 LDB: TIME 15205.9 LOAD: AVG 0.296613 MAX 0.319485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15205.9 LOAD: AVG 0.296613 MAX 0.319485 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15205.9 LOAD: AVG 0.296613 MAX 0.312448 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15205.9 LDB: =============== DONE WITH MIGRATION ================ 15205.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42708000 -178.789 -401.462 -211.862 -401.462 -424.781 93.0595 -211.862 93.0595 39.6298 GPRESSURE: 42708000 -172.092 -449.427 -70.4513 -136.8 -431.168 140.019 -325.125 -7.61783 81.3417 PRESSAVG: 42708000 19.5315 -36.3498 42.1024 -36.3498 -11.818 11.3289 42.1024 11.3289 2.58089 GPRESSAVG: 42708000 17.9485 -35.6991 39.8631 -34.743 -10.7285 9.99104 41.9886 12.209 1.74669 TIMING: 42708000 CPU: 15207.6, 0.00846353/step Wall: 15207.6, 0.00846353/step, 17.1433 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42708000 1835.5192 10206.5799 6916.4135 71.6652 -67768.5233 -688.0158 0.0000 0.0000 22004.0769 -27422.2844 310.9507 -49426.3613 -27256.3912 309.3172 -187.9800 -173.9726 311463.1800 3.4315 2.9889 PRESSURE: 42708500 -276.872 363.6 251.918 363.6 -255.17 20.7805 251.918 20.7805 -436.417 GPRESSURE: 42708500 -136.689 162.156 358.784 294.776 -313.474 -69.77 244.407 -32.3906 -437.043 PRESSAVG: 42708500 -0.0171289 -51.964 38.3537 -51.964 -11.4694 37.5612 38.3537 37.5612 -0.561791 GPRESSAVG: 42708500 -2.30188 -50.8317 40.2344 -51.9727 -12.3771 37.5141 37.87 38.9647 0.188607 TIMING: 42708500 CPU: 15211.8, 0.00846356/step Wall: 15211.8, 0.00846356/step, 17.1422 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42708500 1862.1751 10326.2149 6896.3132 81.0587 -67713.0014 -769.6763 0.0000 0.0000 22072.6832 -27244.2325 311.9202 -49316.9157 -27084.6363 309.6863 -322.8198 -295.7356 311561.7185 -4.0161 -4.8301 PRESSURE: 42709000 -52.2891 -248.38 54.9995 -248.38 -224.375 -136.81 54.9995 -136.81 349.513 GPRESSURE: 42709000 -105.549 -196.593 84.6385 -315.416 -110.58 -101.218 83.0933 -177.569 300.209 PRESSAVG: 42709000 43.0403 -43.9159 52.0957 -43.9159 16.2876 7.49765 52.0957 7.49765 10.3486 GPRESSAVG: 42709000 43.2786 -42.3271 50.2953 -44.8314 17.2437 9.36288 50.3791 8.63731 9.13321 TIMING: 42709000 CPU: 15216, 0.00839748/step Wall: 15216, 0.00839748/step, 17.0072 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42709000 1882.8932 10328.1288 6871.7880 86.2268 -67629.7819 -730.5878 0.0000 0.0000 22016.4028 -27174.9301 311.1249 -49191.3329 -27006.2190 310.5035 24.2830 28.0270 310379.9775 23.2255 23.2185 LDB: ============= START OF LOAD BALANCING ============== 15219.1 LDB: ============== END OF LOAD BALANCING =============== 15219.1 LDB: =============== DONE WITH MIGRATION ================ 15219.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15219.4 LDB: Largest compute 754 load 0.038536 is 13.0% of average load 0.296696 LDB: Average compute 0.010196 is 3.4% of average load 0.296696 LDB: TIME 15219.4 LOAD: AVG 0.296696 MAX 0.318079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15219.4 LOAD: AVG 0.296696 MAX 0.318079 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15219.4 LOAD: AVG 0.296696 MAX 0.312838 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15219.4 LDB: =============== DONE WITH MIGRATION ================ 15219.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42709500 174.526 52.2383 -191.762 52.2383 62.5493 -82.355 -191.762 -82.355 234.4 GPRESSURE: 42709500 257.327 -5.91615 -99.7554 47.7598 13.7489 4.58578 78.3198 -37.2637 259.328 PRESSAVG: 42709500 12.1218 10.9555 44.7537 10.9555 -25.8066 5.92267 44.7537 5.92267 -3.87884 GPRESSAVG: 42709500 12.9199 10.7597 45.0959 11.5547 -24.8488 7.36036 44.2281 3.9546 -4.75799 TIMING: 42709500 CPU: 15220.2, 0.00840685/step Wall: 15220.2, 0.00840685/step, 17.025 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42709500 1878.8449 10482.6027 6865.0172 78.8227 -67785.6929 -656.2497 0.0000 0.0000 21867.2999 -27269.3552 309.0179 -49136.6551 -27100.7444 310.1823 157.1583 176.8013 311055.7163 -5.8546 -5.5623 WRITING COORDINATES TO DCD FILE AT STEP 42710000 WRITING COORDINATES TO RESTART FILE AT STEP 42710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42710000 125.129 -247.601 455.865 -247.601 -377.198 -58.0409 455.865 -58.0409 -18.7546 GPRESSURE: 42710000 153.649 -198.882 224.781 -124.746 -319.259 -238.049 348.487 -113.336 15.0261 PRESSAVG: 42710000 30.1395 -23.2811 4.81049 -23.2811 41.8084 -57.5992 4.81049 -57.5992 -7.38017 GPRESSAVG: 42710000 30.4967 -21.6842 2.52556 -23.6314 40.566 -60.1184 2.23828 -58.0826 -6.95727 TIMING: 42710000 CPU: 15224.5, 0.00850301/step Wall: 15224.5, 0.00850301/step, 17.2186 hours remaining, 3839.011719 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: 42710000 1868.0324 10410.4188 6820.4895 89.3176 -67763.0576 -743.4600 0.0000 0.0000 21970.5330 -27347.7262 310.4767 -49318.2592 -27176.5747 310.5057 -90.2746 -50.1947 311317.2467 21.5226 21.3685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42710000 PRESSURE: 42710500 332.277 252.622 413.824 252.622 527.875 147.782 413.824 147.782 51.0112 GPRESSURE: 42710500 228.182 284.751 284.699 440.852 630.324 -31.5838 367.96 -1.56835 214.927 PRESSAVG: 42710500 28.8221 -29.8177 59.7321 -29.8177 -23.4282 -32.1657 59.7321 -32.1657 16.7318 GPRESSAVG: 42710500 29.0919 -30.4579 60.7693 -30.6025 -22.4332 -35.0486 60.3254 -31.8814 16.9624 TIMING: 42710500 CPU: 15228.7, 0.00846787/step Wall: 15228.7, 0.00846787/step, 17.1463 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42710500 1862.9494 10338.7406 6847.7355 79.2920 -67980.2079 -570.9020 0.0000 0.0000 21960.5781 -27461.8144 310.3360 -49422.3925 -27286.4849 309.7169 303.7211 357.8110 309300.4934 7.3752 7.8737 LDB: ============= START OF LOAD BALANCING ============== 15232.6 LDB: ============== END OF LOAD BALANCING =============== 15232.6 LDB: =============== DONE WITH MIGRATION ================ 15232.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15233 LDB: Largest compute 754 load 0.040627 is 13.7% of average load 0.296775 LDB: Average compute 0.010227 is 3.4% of average load 0.296775 LDB: TIME 15233 LOAD: AVG 0.296775 MAX 0.321083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15233 LOAD: AVG 0.296775 MAX 0.321083 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15233 LOAD: AVG 0.296775 MAX 0.312921 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15233 LDB: =============== DONE WITH MIGRATION ================ 15233 Info: useSync: 1 useProxySync: 0 PRESSURE: 42711000 -376.019 -127.645 199.272 -127.645 -937.438 -49.0626 199.272 -49.0626 -68.4024 GPRESSURE: 42711000 -204.387 -130.884 164.973 -125.186 -855.188 -121.433 87.8672 12.0945 -241.65 PRESSAVG: 42711000 -16.1253 -57.9722 40.9582 -57.9722 31.9272 49.3132 40.9582 49.3132 -11.7176 GPRESSAVG: 42711000 -17.5064 -58.8859 39.3325 -58.7867 32.4556 51.0983 44.6155 50.0455 -11.3398 TIMING: 42711000 CPU: 15232.9, 0.00846536/step Wall: 15232.9, 0.00846536/step, 17.14 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42711000 1904.8308 10382.5804 6811.4191 75.3214 -67827.7502 -661.0127 0.0000 0.0000 21980.6516 -27333.9595 310.6197 -49314.6111 -27166.0008 310.0367 -460.6197 -433.7418 310401.9151 1.3614 1.2031 PRESSURE: 42711500 188.638 -24.1318 -161.118 -24.1318 47.0741 10.3411 -161.118 10.3411 934.626 GPRESSURE: 42711500 234.984 39.4705 -55.7428 64.318 49.5063 11.2114 -189.049 183.269 851.977 PRESSAVG: 42711500 39.9434 -52.0481 72.8948 -52.0481 -30.2873 85.2338 72.8948 85.2338 5.2384 GPRESSAVG: 42711500 38.4479 -52.0177 74.23 -53.3764 -31.0332 86.2969 71.3053 83.9029 5.53164 TIMING: 42711500 CPU: 15237.1, 0.00842105/step Wall: 15237.1, 0.00842105/step, 17.0491 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42711500 1833.0831 10521.4771 6827.8326 76.4778 -67751.0143 -574.4619 0.0000 0.0000 21951.6464 -27114.9593 310.2098 -49066.6056 -26948.1967 310.6341 390.1128 378.8225 310146.0825 4.9648 4.3155 PRESSURE: 42712000 -120.391 399.891 -158.744 399.891 5.61675 259.031 -158.744 259.031 636.576 GPRESSURE: 42712000 -137.779 241.636 -54.9595 314.211 58.7165 223.607 -179.044 150.545 617.169 PRESSAVG: 42712000 43.874 0.502476 -4.33351 0.502476 -84.0273 3.92278 -4.33351 3.92278 15.7826 GPRESSAVG: 42712000 42.0762 -1.71016 -3.96014 -0.960714 -83.6909 3.93002 -5.76603 4.64196 14.1036 TIMING: 42712000 CPU: 15241.3, 0.00833353/step Wall: 15241.3, 0.00833353/step, 16.8708 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42712000 1828.6948 10269.5651 6865.8351 95.0997 -67775.6865 -525.9920 0.0000 0.0000 21905.6311 -27336.8526 309.5595 -49242.4837 -27158.7205 310.1549 173.9339 179.3688 311525.7113 -8.1236 -9.1704 LDB: ============= START OF LOAD BALANCING ============== 15246.1 LDB: ============== END OF LOAD BALANCING =============== 15246.1 LDB: =============== DONE WITH MIGRATION ================ 15246.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15246.4 LDB: Largest compute 754 load 0.038427 is 13.0% of average load 0.296670 LDB: Average compute 0.010219 is 3.4% of average load 0.296670 LDB: TIME 15246.4 LOAD: AVG 0.29667 MAX 0.323444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15246.4 LOAD: AVG 0.29667 MAX 0.323444 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15246.4 LOAD: AVG 0.29667 MAX 0.312399 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15246.4 LDB: =============== DONE WITH MIGRATION ================ 15246.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42712500 -160.349 233.486 30.5368 233.486 -95.7744 169.257 30.5368 169.257 -1086.21 GPRESSURE: 42712500 6.36821 135.208 8.5033 297.369 -58.8784 76.0514 -90.5106 164.422 -1174.97 PRESSAVG: 42712500 20.597 -11.3367 5.09434 -11.3367 42.1471 -35.804 5.09434 -35.804 -2.13337 GPRESSAVG: 42712500 19.4815 -10.6487 4.36944 -10.9343 42.3044 -35.9901 7.26573 -37.0965 -1.00183 TIMING: 42712500 CPU: 15245.5, 0.00840766/step Wall: 15245.5, 0.00840766/step, 17.0197 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42712500 1857.6370 10438.4456 6861.3254 79.9282 -67996.8196 -606.7823 0.0000 0.0000 22009.1677 -27357.0980 311.0227 -49366.2657 -27184.2551 310.0262 -447.4430 -409.1616 311063.0497 20.2036 20.2614 PRESSURE: 42713000 -43.7618 174.068 187.225 174.068 -320.861 -186.734 187.225 -186.734 -234.546 GPRESSURE: 42713000 -7.79298 106.249 187.7 60.3728 -258.651 -267.784 339.488 -232.038 -290.641 PRESSAVG: 42713000 17.5694 25.2863 -5.36811 25.2863 -18.9804 9.17281 -5.36811 9.17281 -9.67017 GPRESSAVG: 42713000 19.7849 23.5107 -3.54024 25.1924 -19.0311 9.82181 -7.30313 10.0249 -9.70997 TIMING: 42713000 CPU: 15249.7, 0.00846504/step Wall: 15249.7, 0.00846504/step, 17.1346 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42713000 1832.6767 10494.5669 6802.2707 96.8060 -67952.3239 -660.2106 0.0000 0.0000 21828.4377 -27557.7766 308.4687 -49386.2143 -27390.4606 310.2531 -199.7229 -185.6948 310049.3466 -3.6937 -2.9854 PRESSURE: 42713500 381.921 103.732 -9.08763 103.732 -361.712 9.79178 -9.08763 9.79178 330.687 GPRESSURE: 42713500 310.955 140.656 -90.3169 114.849 -278.202 -62.89 119.297 -192.971 293.457 PRESSAVG: 42713500 28.7706 -29.2645 17.4876 -29.2645 -46.2304 14.8578 17.4876 14.8578 10.8396 GPRESSAVG: 42713500 28.1147 -30.0822 18.5167 -29.0386 -45.9218 13.589 19.4309 13.712 11.1013 TIMING: 42713500 CPU: 15254, 0.00843912/step Wall: 15254, 0.00843913/step, 17.081 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42713500 1857.5380 10393.6548 6854.7662 75.0436 -68042.0191 -617.7602 0.0000 0.0000 21944.1966 -27534.5800 310.1045 -49478.7766 -27357.2923 309.1997 116.9654 108.7368 310677.2116 -2.2067 -2.2353 LDB: ============= START OF LOAD BALANCING ============== 15259.6 LDB: ============== END OF LOAD BALANCING =============== 15259.6 LDB: =============== DONE WITH MIGRATION ================ 15259.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15259.9 LDB: Largest compute 754 load 0.039384 is 13.2% of average load 0.297320 LDB: Average compute 0.010229 is 3.4% of average load 0.297320 LDB: TIME 15259.9 LOAD: AVG 0.29732 MAX 0.322655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15259.9 LOAD: AVG 0.29732 MAX 0.322655 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15259.9 LOAD: AVG 0.29732 MAX 0.313194 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15259.9 LDB: =============== DONE WITH MIGRATION ================ 15259.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42714000 388.374 -136.901 -85.8661 -136.901 -40.1937 -289.51 -85.8661 -289.51 469.621 GPRESSURE: 42714000 435.805 -93.5369 -78.9011 -133.69 70.7364 -503.322 49.0452 -392.575 377.579 PRESSAVG: 42714000 49.1569 -26.518 76.5763 -26.518 22.1675 -0.273571 76.5763 -0.273571 40.4837 GPRESSAVG: 42714000 47.0965 -26.4525 76.1615 -25.9395 22.8379 -0.30972 73.4308 1.95095 37.6485 TIMING: 42714000 CPU: 15258.2, 0.008431/step Wall: 15258.2, 0.008431/step, 17.0634 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42714000 1829.4829 10362.0311 6876.9962 85.4215 -67973.1354 -486.7772 0.0000 0.0000 22047.3676 -27258.6133 311.5625 -49305.9808 -27082.8631 309.2005 272.6004 294.7069 310492.3127 37.2693 35.8610 PRESSURE: 42714500 -151.563 -100.974 -19.7006 -100.974 -17.9907 -75.3004 -19.7006 -75.3004 55.9501 GPRESSURE: 42714500 47.2746 -67.8745 -139.081 -229.445 -108.776 74.7455 -132.606 154.02 -13.595 PRESSAVG: 42714500 -38.0103 -28.1468 10.4432 -28.1468 17.3029 15.7287 10.4432 15.7287 22.2477 GPRESSAVG: 42714500 -36.5066 -27.7518 10.8583 -30.3063 16.9025 16.2547 10.5064 17.4467 22.7686 TIMING: 42714500 CPU: 15262.4, 0.00836656/step Wall: 15262.4, 0.00836656/step, 16.9318 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42714500 1878.7562 10245.2244 6878.6835 82.0714 -67753.1998 -707.8729 0.0000 0.0000 22145.8894 -27230.4478 312.9547 -49376.3373 -27053.6822 310.9676 -37.8678 -25.0320 310883.8738 0.5134 1.0548 WRITING COORDINATES TO DCD FILE AT STEP 42715000 WRITING COORDINATES TO RESTART FILE AT STEP 42715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42715000 -222.171 -29.8213 223.371 -29.8213 -62.977 33.0207 223.371 33.0207 198.983 GPRESSURE: 42715000 -296.296 -96.4827 236.35 121.949 -24.1863 -57.4208 202.331 220.814 236.484 PRESSAVG: 42715000 23.765 -95.7921 -10.9224 -95.7921 -31.2442 14.4383 -10.9224 14.4383 -11.3366 GPRESSAVG: 42715000 23.1903 -94.8106 -11.2325 -95.3616 -29.9919 14.8519 -9.42453 14.3239 -12.399 TIMING: 42715000 CPU: 15266.6, 0.00838857/step Wall: 15266.6, 0.00838857/step, 16.9752 hours remaining, 3839.011719 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: 42715000 1901.0816 10349.2739 6823.3309 80.6870 -67592.4330 -712.6072 0.0000 0.0000 21845.4159 -27305.2508 308.7086 -49150.6667 -27142.8596 310.0266 -28.7218 -27.9997 311055.0670 -6.2719 -6.4002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42715000 PRESSURE: 42715500 -48.0105 234.602 100.364 234.602 326.215 36.8668 100.364 36.8668 368.052 GPRESSURE: 42715500 -6.68678 173.202 154.286 180.997 340.492 -3.19149 11.3093 81.035 396.258 PRESSAVG: 42715500 6.61283 -37.7498 -27.6455 -37.7498 24.44 -22.7947 -27.6455 -22.7947 -34.7225 GPRESSAVG: 42715500 6.8532 -36.8279 -27.9435 -35.288 21.4485 -25.855 -28.905 -20.6249 -31.9994 TIMING: 42715500 CPU: 15270.8, 0.00845662/step Wall: 15270.8, 0.00845662/step, 17.1117 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42715500 1843.5526 10351.5494 6831.2496 80.5568 -67655.3400 -701.7892 0.0000 0.0000 21975.7635 -27274.4573 310.5506 -49250.2208 -27106.7522 309.2663 215.4187 243.3542 309668.5096 -1.2232 -1.2326 LDB: ============= START OF LOAD BALANCING ============== 15273 LDB: ============== END OF LOAD BALANCING =============== 15273 LDB: =============== DONE WITH MIGRATION ================ 15273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15273.4 LDB: Largest compute 140 load 0.041183 is 13.9% of average load 0.297173 LDB: Average compute 0.010235 is 3.4% of average load 0.297173 LDB: TIME 15273.4 LOAD: AVG 0.297173 MAX 0.321797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15273.4 LOAD: AVG 0.297173 MAX 0.321797 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15273.4 LOAD: AVG 0.297173 MAX 0.313209 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15273.4 LDB: =============== DONE WITH MIGRATION ================ 15273.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42716000 -96.5503 2.48249 221.836 2.48249 -536.015 226.355 221.836 226.355 265.434 GPRESSURE: 42716000 -43.036 -48.3055 176.864 70.0323 -501.395 372.46 96.6371 9.46057 229.832 PRESSAVG: 42716000 11.2038 -19.4399 -60.6093 -19.4399 -52.0367 25.107 -60.6093 25.107 25.4797 GPRESSAVG: 42716000 9.17624 -19.2325 -61.8884 -22.1786 -50.785 24.2184 -61.3179 25.6058 21.9754 TIMING: 42716000 CPU: 15275, 0.00850151/step Wall: 15275, 0.00850151/step, 17.2014 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42716000 1893.8219 10406.8215 6808.8284 72.9710 -67683.6875 -690.3477 0.0000 0.0000 21796.5965 -27394.9958 308.0187 -49191.5923 -27225.1978 309.5379 -122.3772 -104.8666 311052.5819 -5.1177 -6.5445 PRESSURE: 42716500 -30.2247 -162.889 415.087 -162.889 -109.407 382.305 415.087 382.305 380.52 GPRESSURE: 42716500 17.889 -48.5977 333.729 -117.481 -40.9778 475.237 422.617 329.537 398.013 PRESSAVG: 42716500 -32.1658 -63.9677 -54.4487 -63.9677 -10.6742 13.6999 -54.4487 13.6999 38.0288 GPRESSAVG: 42716500 -33.6937 -63.7939 -54.1025 -64.6542 -10.3928 15.076 -54.5172 13.9298 39.8105 TIMING: 42716500 CPU: 15279.3, 0.00844271/step Wall: 15279.3, 0.00844271/step, 17.0812 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42716500 1880.4638 10425.5768 6817.8053 79.2702 -67576.1409 -719.6763 0.0000 0.0000 21894.0289 -27198.6722 309.3956 -49092.7011 -27024.9956 310.4001 80.2961 124.9747 311503.3812 -1.6037 -1.4254 PRESSURE: 42717000 -73.3133 65.3325 -368.623 65.3325 512.624 59.0398 -368.623 59.0398 725.118 GPRESSURE: 42717000 61.7403 217.376 -259.17 -100.929 622.198 -31.1131 -292.512 64.2443 543.378 PRESSAVG: 42717000 -26.5518 -70.3718 20.369 -70.3718 -27.8186 3.71607 20.369 3.71607 19.5737 GPRESSAVG: 42717000 -26.9436 -72.2703 17.1963 -71.5097 -25.597 4.02176 20.9671 6.07905 19.732 TIMING: 42717000 CPU: 15283.5, 0.00849299/step Wall: 15283.5, 0.00849299/step, 17.1818 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42717000 1875.3706 10495.4432 6847.2358 88.0564 -67882.1210 -565.6509 0.0000 0.0000 21940.1112 -27201.5546 310.0468 -49141.6658 -27030.1261 310.8139 388.1429 409.1051 310517.7063 -11.5989 -10.9362 LDB: ============= START OF LOAD BALANCING ============== 15286.6 LDB: ============== END OF LOAD BALANCING =============== 15286.6 LDB: =============== DONE WITH MIGRATION ================ 15286.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15286.9 LDB: Largest compute 754 load 0.038167 is 12.8% of average load 0.297263 LDB: Average compute 0.010239 is 3.4% of average load 0.297263 LDB: TIME 15286.9 LOAD: AVG 0.297263 MAX 0.329196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15286.9 LOAD: AVG 0.297263 MAX 0.329196 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15286.9 LOAD: AVG 0.297263 MAX 0.313516 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15286.9 LDB: =============== DONE WITH MIGRATION ================ 15286.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42717500 37.718 115.801 33.0385 115.801 41.809 266.143 33.0385 266.143 76.8613 GPRESSURE: 42717500 77.3903 -63.4067 35.9849 135.266 117.999 9.84149 211.372 291.401 19.2801 PRESSAVG: 42717500 25.1492 -4.38057 -94.2121 -4.38057 7.71938 12.002 -94.2121 12.002 20.0257 GPRESSAVG: 42717500 25.4178 -5.83341 -93.3648 -4.60402 8.38579 13.3268 -94.7993 13.9024 19.8492 TIMING: 42717500 CPU: 15287.7, 0.00847686/step Wall: 15287.7, 0.00847686/step, 17.148 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42717500 1879.8142 10250.9438 6841.8014 88.1266 -67882.3696 -441.6424 0.0000 0.0000 21821.5056 -27441.8205 308.3707 -49263.3260 -27276.2392 310.6093 52.1294 71.5563 310528.9963 17.6314 17.8843 PRESSURE: 42718000 -766.831 197.656 51.5973 197.656 -536.582 7.61191 51.5973 7.61191 238.466 GPRESSURE: 42718000 -581.326 97.8981 31.9224 231.729 -558.09 -53.2044 68.8947 -92.5924 195.955 PRESSAVG: 42718000 27.2803 0.540423 -48.5604 0.540423 -22.2706 -7.20969 -48.5604 -7.20969 -19.8507 GPRESSAVG: 42718000 28.0645 1.56069 -48.8636 -0.965562 -22.2477 -7.69582 -48.8068 -7.17196 -21.1228 TIMING: 42718000 CPU: 15291.9, 0.00840868/step Wall: 15291.9, 0.00840868/step, 17.0089 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42718000 1851.9087 10297.2343 6811.3190 78.5957 -67413.1246 -835.5249 0.0000 0.0000 21857.3767 -27352.2150 308.8776 -49209.5918 -27181.0086 309.6069 -354.9826 -314.4871 310637.7551 -4.9470 -5.1020 PRESSURE: 42718500 -110.996 345.54 203.965 345.54 -241.757 37.6261 203.965 37.6261 78.2977 GPRESSURE: 42718500 -108.029 269.35 253.741 362.786 -86.7993 25.5543 192.969 135.242 38.9207 PRESSAVG: 42718500 46.9119 -91.3916 -44.2851 -91.3916 -48.2743 -58.5392 -44.2851 -58.5392 32.1464 GPRESSAVG: 42718500 47.8757 -91.4411 -44.6626 -91.2492 -48.688 -57.7172 -43.3808 -57.7946 34.9404 TIMING: 42718500 CPU: 15296.1, 0.00837477/step Wall: 15296.1, 0.00837477/step, 16.9391 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42718500 1912.8428 10358.1037 6820.1809 88.8927 -67483.9541 -858.4431 0.0000 0.0000 21845.4644 -27316.9127 308.7093 -49162.3772 -27150.6636 309.5302 -91.4850 -51.9692 310433.2663 10.2613 11.3760 LDB: ============= START OF LOAD BALANCING ============== 15300 LDB: ============== END OF LOAD BALANCING =============== 15300 LDB: =============== DONE WITH MIGRATION ================ 15300.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15300.4 LDB: Largest compute 754 load 0.036568 is 12.3% of average load 0.296348 LDB: Average compute 0.010213 is 3.4% of average load 0.296348 LDB: TIME 15300.4 LOAD: AVG 0.296348 MAX 0.318309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15300.4 LOAD: AVG 0.296348 MAX 0.318309 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15300.4 LOAD: AVG 0.296348 MAX 0.311725 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15300.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15300.4 PRESSURE: 42719000 17.482 118.845 -40.2202 118.845 -422.763 274.334 -40.2202 274.334 337.328 GPRESSURE: 42719000 -59.8214 152.115 -115.902 13.0935 -287.094 169.078 -40.1591 318.122 316.271 PRESSAVG: 42719000 -5.7974 -26.2128 -19.8574 -26.2128 -26.5572 -32.7808 -19.8574 -32.7808 36.0784 GPRESSAVG: 42719000 -6.23973 -26.261 -20.2497 -26.967 -25.2864 -34.2681 -17.9705 -32.0319 34.3896 TIMING: 42719000 CPU: 15300.4, 0.0084317/step Wall: 15300.4, 0.0084317/step, 17.0531 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42719000 1931.8196 10348.8836 6846.1101 87.5845 -67850.7301 -695.9188 0.0000 0.0000 21922.9046 -27409.3466 309.8036 -49332.2512 -27240.2963 309.0803 -22.6510 -10.2147 310205.4616 1.2413 0.9545 PRESSURE: 42719500 -459.115 41.5196 424.926 41.5196 59.2199 -242.842 424.926 -242.842 -890.833 GPRESSURE: 42719500 -507.044 59.5129 552.774 147.68 11.8409 -97.9905 185.494 -176.16 -716.091 PRESSAVG: 42719500 -14.7386 -17.4363 21.4571 -17.4363 -58.4143 -49.8962 21.4571 -49.8962 -3.33373 GPRESSAVG: 42719500 -15.4953 -16.2263 22.1198 -16.5747 -58.7463 -48.9702 18.7253 -52.4343 -2.19042 TIMING: 42719500 CPU: 15304.6, 0.00840448/step Wall: 15304.6, 0.00840448/step, 16.9969 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42719500 1918.5088 10329.5287 6902.7820 79.5377 -67684.2442 -792.1698 0.0000 0.0000 21929.3731 -27316.6838 309.8950 -49246.0568 -27131.6685 309.7320 -430.2429 -403.7647 310164.8200 -25.4955 -25.4774 WRITING COORDINATES TO DCD FILE AT STEP 42720000 WRITING COORDINATES TO RESTART FILE AT STEP 42720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42720000 -219.18 -130.914 -248.77 -130.914 -297.705 -439.459 -248.77 -439.459 -608.465 GPRESSURE: 42720000 -232.455 -94.0101 -172.14 -111.386 -294.263 -567.102 -300.228 -220.328 -508.169 PRESSAVG: 42720000 -27.5164 -21.7027 -3.46629 -21.7027 42.7396 -31.0456 -3.46629 -31.0456 34.2582 GPRESSAVG: 42720000 -29.195 -21.707 -3.78291 -22.7104 43.0316 -31.5905 -1.68649 -27.4666 33.6865 TIMING: 42720000 CPU: 15308.8, 0.00843051/step Wall: 15308.8, 0.00843051/step, 17.0484 hours remaining, 3839.011719 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: 42720000 1889.3433 10296.8781 6871.7672 84.1546 -67739.4488 -638.8358 0.0000 0.0000 21983.0560 -27253.0854 310.6537 -49236.1414 -27076.3542 311.0420 -375.1166 -344.9623 311775.9908 16.4938 15.8410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42720000 LDB: ============= START OF LOAD BALANCING ============== 15313.6 LDB: ============== END OF LOAD BALANCING =============== 15313.6 LDB: =============== DONE WITH MIGRATION ================ 15313.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15313.9 LDB: Largest compute 128 load 0.038883 is 13.1% of average load 0.296069 LDB: Average compute 0.010217 is 3.5% of average load 0.296069 LDB: TIME 15313.9 LOAD: AVG 0.296069 MAX 0.321089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15313.9 LOAD: AVG 0.296069 MAX 0.321089 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15313.9 LOAD: AVG 0.296069 MAX 0.312052 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15313.9 LDB: =============== DONE WITH MIGRATION ================ 15313.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42720500 524.521 79.8776 43.4856 79.8776 84.907 85.2258 43.4856 85.2258 871.876 GPRESSURE: 42720500 429.038 -51.7652 18.1484 62.3529 185.068 150.591 -3.5304 276.847 896.804 PRESSAVG: 42720500 -18.4201 -58.7923 -48.1871 -58.7923 -3.58885 -34.3007 -48.1871 -34.3007 -5.95682 GPRESSAVG: 42720500 -19.0415 -57.8417 -46.1916 -58.7503 -5.96181 -36.9387 -47.1196 -36.233 -6.97745 TIMING: 42720500 CPU: 15313, 0.00850395/step Wall: 15313, 0.00850394/step, 17.1957 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42720500 1792.4258 10252.0802 6817.4785 90.8169 -67908.2876 -481.5677 0.0000 0.0000 21736.0726 -27700.9813 307.1634 -49437.0539 -27534.6529 309.2686 493.7680 503.6368 310493.9064 -9.3219 -10.6603 PRESSURE: 42721000 -90.7338 -426.061 -0.081717 -426.061 -319.494 -165.42 -0.081717 -165.42 196.572 GPRESSURE: 42721000 -286.232 -400.856 -75.5469 -337.006 -83.4327 -202.306 11.3362 -142.089 291.86 PRESSAVG: 42721000 -66.258 -83.0051 70.0337 -83.0051 39.9867 -4.63262 70.0337 -4.63262 -8.17013 GPRESSAVG: 42721000 -64.1697 -82.6068 70.1793 -84.1711 39.4173 -6.2181 71.5368 -3.60554 -6.91045 TIMING: 42721000 CPU: 15317.2, 0.00837853/step Wall: 15317.2, 0.00837853/step, 16.9409 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42721000 1854.7657 10329.6588 6827.5723 78.8135 -67870.8889 -625.3203 0.0000 0.0000 21912.5659 -27492.8330 309.6575 -49405.3990 -27322.3600 308.2237 -71.2187 -25.9348 310280.1750 -11.4805 -10.5543 PRESSURE: 42721500 -188.838 311.319 -245.151 311.319 425.99 248.858 -245.151 248.858 -319.412 GPRESSURE: 42721500 -55.0358 307.219 -116.782 124.443 380.51 131.143 -148.798 334.784 -279.485 PRESSAVG: 42721500 -30.5863 -13.7131 28.6318 -13.7131 -12.5995 -43.2629 28.6318 -43.2629 -1.47192 GPRESSAVG: 42721500 -30.4369 -15.9714 28.9921 -14.5267 -11.8521 -42.5815 29.3345 -44.2857 -0.938108 TIMING: 42721500 CPU: 15321.4, 0.00836621/step Wall: 15321.4, 0.00836621/step, 16.9148 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42721500 1886.9477 10438.9915 6887.8768 88.2517 -68109.9062 -408.4499 0.0000 0.0000 21823.4068 -27392.8816 308.3976 -49216.2884 -27229.7383 309.0737 -27.4200 15.3297 311145.5156 -14.8859 -14.4090 LDB: ============= START OF LOAD BALANCING ============== 15327 LDB: ============== END OF LOAD BALANCING =============== 15327 LDB: =============== DONE WITH MIGRATION ================ 15327 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15327.3 LDB: Largest compute 1268 load 0.036949 is 12.5% of average load 0.296635 LDB: Average compute 0.010185 is 3.4% of average load 0.296635 LDB: TIME 15327.3 LOAD: AVG 0.296635 MAX 0.32737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15327.3 LOAD: AVG 0.296635 MAX 0.32737 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15327.3 LOAD: AVG 0.296635 MAX 0.312835 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15327.3 LDB: =============== DONE WITH MIGRATION ================ 15327.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42722000 -260.299 -304.284 -55.4641 -304.284 -132.693 -89.2073 -55.4641 -89.2073 -734.462 GPRESSURE: 42722000 -229.885 -320.683 -14.7772 -304.885 -167.549 -154.547 -86.5528 -29.489 -697.949 PRESSAVG: 42722000 -17.3058 -26.5696 9.61342 -26.5696 7.03 -19.3051 9.61342 -19.3051 15.2636 GPRESSAVG: 42722000 -17.4101 -24.1811 10.9549 -26.5763 6.99528 -19.5852 8.44881 -18.7752 14.6774 TIMING: 42722000 CPU: 15325.6, 0.00843307/step Wall: 15325.6, 0.00843307/step, 17.0489 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42722000 1917.6162 10361.4111 6850.6263 76.5429 -67977.6687 -588.2477 0.0000 0.0000 22030.6021 -27329.1178 311.3256 -49359.7199 -27152.4969 310.6093 -375.8180 -365.1276 312131.0666 1.6626 1.4209 PRESSURE: 42722500 -59.7247 -547.482 -162.504 -547.482 97.0661 -395.181 -162.504 -395.181 46.7205 GPRESSURE: 42722500 -47.8164 -765.223 -151.309 -363.301 -3.39095 -291.388 -209.827 -353.542 180.503 PRESSAVG: 42722500 20.1383 -54.843 15.8895 -54.843 -85.6567 -4.52262 15.8895 -4.52262 0.00803941 GPRESSAVG: 42722500 21.3752 -55.774 15.6146 -54.4653 -85.2933 -3.47753 16.2787 -2.05891 0.427389 TIMING: 42722500 CPU: 15329.8, 0.00834692/step Wall: 15329.8, 0.00834692/step, 16.8735 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42722500 1918.6329 10260.5458 6860.7656 85.1057 -68085.0269 -475.8684 0.0000 0.0000 21971.2956 -27464.5498 310.4875 -49435.8453 -27283.1706 309.2926 28.0206 43.0986 310785.4499 -21.8368 -21.1636 PRESSURE: 42723000 -337.303 -112.422 273.992 -112.422 -307.144 -100.667 273.992 -100.667 -38.5667 GPRESSURE: 42723000 -384.566 -176.224 226.41 -51.5426 -293.505 -91.9779 182.897 15.0695 60.4268 PRESSAVG: 42723000 -57.4712 -17.8931 16.3101 -17.8931 72.5005 27.1466 16.3101 27.1466 19.9175 GPRESSAVG: 42723000 -57.9546 -17.1562 16.8215 -17.0168 73.4951 25.9657 15.1406 25.9882 18.4547 TIMING: 42723000 CPU: 15334, 0.00842601/step Wall: 15334, 0.00842601/step, 17.0322 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42723000 1851.6823 10284.2744 6830.1477 82.2720 -67761.9488 -736.9688 0.0000 0.0000 21942.2502 -27508.2910 310.0770 -49450.5412 -27322.6473 309.7086 -227.6713 -205.8816 310449.7909 11.6489 11.3318 PRESSURE: 42723500 -508.606 238.443 152.236 238.443 -142.951 271.14 152.236 271.14 151.176 GPRESSURE: 42723500 -548.589 185.676 387.46 30.8507 -213.788 248.876 -135.761 254.583 344.397 PRESSAVG: 42723500 62.7937 -8.65356 -14.8013 -8.65356 -33.1828 -50.055 -14.8013 -50.055 -15.2215 GPRESSAVG: 42723500 63.0936 -6.79649 -13.1548 -10.2953 -35.1582 -50.0813 -15.8273 -50.7341 -13.7781 TIMING: 42723500 CPU: 15338.3, 0.00853265/step Wall: 15338.3, 0.00853265/step, 17.2466 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42723500 1893.2241 10226.4983 6861.9488 75.9985 -67786.3501 -911.1108 0.0000 0.0000 21821.3064 -27818.4848 308.3679 -49639.7912 -27653.8737 308.1720 -166.7936 -139.3266 310352.2364 4.7965 4.7191 LDB: ============= START OF LOAD BALANCING ============== 15340.5 LDB: ============== END OF LOAD BALANCING =============== 15340.5 LDB: =============== DONE WITH MIGRATION ================ 15340.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15340.8 LDB: Largest compute 754 load 0.039637 is 13.3% of average load 0.297080 LDB: Average compute 0.010249 is 3.5% of average load 0.297080 LDB: TIME 15340.8 LOAD: AVG 0.29708 MAX 0.318444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15340.8 LOAD: AVG 0.29708 MAX 0.318444 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15340.9 LOAD: AVG 0.29708 MAX 0.313311 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15340.9 LDB: =============== DONE WITH MIGRATION ================ 15340.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42724000 -121.45 -146.663 -328.742 -146.663 -673.448 145.583 -328.742 145.583 274.945 GPRESSURE: 42724000 -109.036 -174.1 -412.001 -57.4994 -472.39 391.101 -345.588 180.161 102.491 PRESSAVG: 42724000 51.8069 -13.8313 -29.9897 -13.8313 -19.0012 9.84795 -29.9897 9.84795 0.312452 GPRESSAVG: 42724000 51.4303 -16.928 -30.0817 -14.3833 -18.6091 7.86365 -29.4563 11.0563 -1.61966 TIMING: 42724000 CPU: 15342.5, 0.00851403/step Wall: 15342.5, 0.00851403/step, 17.2078 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42724000 1839.2547 10335.4101 6842.5006 84.7268 -67869.8962 -741.3935 0.0000 0.0000 21829.9479 -27679.4496 308.4900 -49509.3975 -27504.9791 308.2844 -173.3176 -159.6450 310059.3834 11.0394 10.4005 PRESSURE: 42724500 469.839 -191.153 140.364 -191.153 -262.551 191.901 140.364 191.901 297.16 GPRESSURE: 42724500 393.833 -225.99 337.77 -295.916 -26.0194 95.7444 57.8553 231.941 263.242 PRESSAVG: 42724500 10.0766 16.0353 -51.386 16.0353 -10.3856 -17.9072 -51.386 -17.9072 -31.0036 GPRESSAVG: 42724500 10.2011 11.8428 -51.8184 16.702 -8.93681 -15.845 -49.092 -16.4449 -29.8976 TIMING: 42724500 CPU: 15346.8, 0.00848087/step Wall: 15346.8, 0.00848087/step, 17.1396 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42724500 1915.9663 10356.0766 6873.1434 98.0771 -68232.7130 -377.2627 0.0000 0.0000 21870.4288 -27496.2835 309.0621 -49366.7123 -27328.9701 309.0474 168.1493 210.3518 309831.2686 -10.4375 -9.5444 WRITING COORDINATES TO DCD FILE AT STEP 42725000 WRITING COORDINATES TO RESTART FILE AT STEP 42725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42725000 15.1197 220.499 403.009 220.499 748.886 163.022 403.009 163.022 -195.307 GPRESSURE: 42725000 44.5376 83.1153 347.168 221.517 853.111 83.4491 80.8186 189.076 -234.383 PRESSAVG: 42725000 25.0484 45.3128 -32.4081 45.3128 1.99755 -39.7293 -32.4081 -39.7293 -2.67227 GPRESSAVG: 42725000 25.8609 46.7619 -30.4069 44.2358 3.44701 -39.5971 -32.1622 -42.459 -1.67576 TIMING: 42725000 CPU: 15351, 0.00846074/step Wall: 15351, 0.00846074/step, 17.0977 hours remaining, 3839.011719 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: 42725000 1833.2043 10374.2022 6856.9467 87.3856 -67993.2540 -498.0934 0.0000 0.0000 21848.5175 -27491.0911 308.7524 -49339.6086 -27329.1908 310.1928 189.5663 221.0888 310085.6751 8.1246 9.2107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42725000 LDB: ============= START OF LOAD BALANCING ============== 15354.1 LDB: ============== END OF LOAD BALANCING =============== 15354.1 LDB: =============== DONE WITH MIGRATION ================ 15354.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15354.4 LDB: Largest compute 1646 load 0.038129 is 12.8% of average load 0.297508 LDB: Average compute 0.010231 is 3.4% of average load 0.297508 LDB: TIME 15354.4 LOAD: AVG 0.297508 MAX 0.326891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15354.4 LOAD: AVG 0.297508 MAX 0.326891 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15354.4 LOAD: AVG 0.297508 MAX 0.313796 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15354.4 LDB: =============== DONE WITH MIGRATION ================ 15354.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42725500 318.639 -172.468 360.627 -172.468 309.713 -366.852 360.627 -366.852 -398.653 GPRESSURE: 42725500 382.178 25.073 334.489 -27.223 267.371 -302.456 356.177 -151.888 -292.898 PRESSAVG: 42725500 -8.9693 -8.0868 0.753317 -8.0868 37.766 -35.4269 0.753318 -35.4269 -7.09555 GPRESSAVG: 42725500 -10.3016 -7.40595 0.402696 -7.53302 40.0225 -35.1163 2.43122 -35.0275 -6.45745 TIMING: 42725500 CPU: 15355.2, 0.00847047/step Wall: 15355.2, 0.00847047/step, 17.1162 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42725500 1843.3456 10334.8535 6783.5389 88.9994 -68170.5073 -389.3301 0.0000 0.0000 21772.0995 -27737.0004 307.6725 -49509.1000 -27570.6693 309.1892 76.5665 118.8838 311079.3893 7.2337 7.7545 PRESSURE: 42726000 608.31 13.864 231.543 13.864 -3.70398 -150.325 231.543 -150.325 108.64 GPRESSURE: 42726000 648.044 -33.1303 359.438 8.1603 159.724 -65.6761 55.4975 -38.8511 16.017 PRESSAVG: 42726000 49.7322 33.2828 -22.6074 33.2828 -23.4937 -120.103 -22.6074 -120.103 6.90023 GPRESSAVG: 42726000 48.0858 30.907 -21.0812 34.7566 -25.3998 -119.557 -24.8595 -121.477 6.47088 TIMING: 42726000 CPU: 15359.5, 0.00851318/step Wall: 15359.5, 0.00851318/step, 17.2013 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42726000 1830.2503 10379.6343 6833.8627 87.4133 -67743.8505 -773.4246 0.0000 0.0000 22058.8244 -27327.2902 311.7244 -49386.1146 -27155.5496 309.0552 237.7487 274.5949 309945.8206 11.0462 9.7190 PRESSURE: 42726500 414.278 -521.549 229.427 -521.549 -36.9868 232.47 229.427 232.47 250.014 GPRESSURE: 42726500 290.382 -554.87 147.254 -548.788 224.886 333.991 177.556 103.391 126.984 PRESSAVG: 42726500 60.2179 4.45264 51.4721 4.45264 -49.8011 27.4311 51.4721 27.4311 37.9879 GPRESSAVG: 42726500 59.6313 3.80945 50.9407 3.22338 -47.0891 27.5458 53.808 28.0772 35.9501 TIMING: 42726500 CPU: 15363.8, 0.0085579/step Wall: 15363.8, 0.0085579/step, 17.2905 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42726500 1884.6860 10369.6510 6814.1678 82.6086 -67530.1475 -695.4573 0.0000 0.0000 22146.9280 -26927.5634 312.9694 -49074.4914 -26753.4492 311.3181 209.1020 214.0840 311746.1159 16.1349 16.1641 LDB: ============= START OF LOAD BALANCING ============== 15367.7 LDB: ============== END OF LOAD BALANCING =============== 15367.7 LDB: =============== DONE WITH MIGRATION ================ 15367.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15368.1 LDB: Largest compute 754 load 0.042377 is 14.3% of average load 0.295849 LDB: Average compute 0.010190 is 3.4% of average load 0.295849 LDB: TIME 15368.1 LOAD: AVG 0.295849 MAX 0.327449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15368.1 LOAD: AVG 0.295849 MAX 0.327449 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15368.1 LOAD: AVG 0.295849 MAX 0.312052 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15368.1 LDB: =============== DONE WITH MIGRATION ================ 15368.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42727000 11.0262 -214.31 3.47007 -214.31 181.406 150.297 3.47007 150.297 673.589 GPRESSURE: 42727000 14.5365 -222.671 -84.8803 -188.867 189.111 35.3011 44.2186 106.363 612.041 PRESSAVG: 42727000 75.8034 -20.8722 33.6198 -20.8722 -36.876 -13.0766 33.6198 -13.0766 22.6017 GPRESSAVG: 42727000 74.6055 -20.2221 33.5148 -19.5199 -38.8662 -10.9363 35.9809 -12.0558 21.274 TIMING: 42727000 CPU: 15368, 0.00855678/step Wall: 15368, 0.00855678/step, 17.2871 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42727000 1876.2674 10386.7486 6813.8264 82.8188 -67632.5221 -768.7574 0.0000 0.0000 22057.0353 -27184.5830 311.6991 -49241.6183 -27003.6757 311.2859 288.6736 271.8964 310659.3113 20.5097 19.0044 PRESSURE: 42727500 156.22 9.86173 658.047 9.86173 -455.556 117.252 658.047 117.252 -33.5709 GPRESSURE: 42727500 135.442 -34.4417 555.845 9.51241 -460.874 -172.145 774.241 328.834 53.845 PRESSAVG: 42727500 28.7177 -48.8713 20.0815 -48.8713 27.2054 -14.6829 20.0815 -14.6829 -3.80853 GPRESSAVG: 42727500 27.3256 -48.5674 19.5466 -48.2591 27.795 -15.3011 21.1121 -13.0367 -5.11425 TIMING: 42727500 CPU: 15372.3, 0.00846679/step Wall: 15372.3, 0.00846679/step, 17.1041 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42727500 1929.9674 10333.5592 6857.4394 76.0727 -67859.0357 -576.4381 0.0000 0.0000 22070.5485 -27167.8866 311.8901 -49238.4351 -26988.2795 311.1112 -110.9689 -90.5292 310677.5399 17.3715 16.6688 PRESSURE: 42728000 504.458 10.7578 -54.0008 10.7578 -389.848 168.741 -54.0008 168.741 482.904 GPRESSURE: 42728000 480.006 102.993 -173.685 41.9667 -279.167 146.901 41.1642 240.074 397.666 PRESSAVG: 42728000 -22.2687 -39.203 -36.0188 -39.203 -84.6405 -48.0019 -36.0188 -48.0019 -12.0331 GPRESSAVG: 42728000 -22.3005 -37.1878 -35.1876 -37.3909 -84.7094 -48.3286 -38.9373 -51.1087 -13.2381 TIMING: 42728000 CPU: 15376.5, 0.00847066/step Wall: 15376.5, 0.00847066/step, 17.1107 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42728000 1849.6324 10308.3007 6901.3749 84.1291 -67611.5170 -615.6742 0.0000 0.0000 21876.4144 -27207.3397 309.1467 -49083.7541 -27038.1149 310.7349 199.1712 199.5014 312121.6927 -39.6474 -40.0826 LDB: ============= START OF LOAD BALANCING ============== 15381.3 LDB: ============== END OF LOAD BALANCING =============== 15381.3 LDB: =============== DONE WITH MIGRATION ================ 15381.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15381.6 LDB: Largest compute 754 load 0.041353 is 14.0% of average load 0.295225 LDB: Average compute 0.010143 is 3.4% of average load 0.295225 LDB: TIME 15381.6 LOAD: AVG 0.295225 MAX 0.322907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15381.6 LOAD: AVG 0.295225 MAX 0.322907 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15381.6 LOAD: AVG 0.295225 MAX 0.310883 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15381.6 LDB: =============== DONE WITH MIGRATION ================ 15381.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42728500 47.0578 -303.29 -21.5316 -303.29 -232.352 136.288 -21.5316 136.288 -242.151 GPRESSURE: 42728500 8.39421 -173.089 50.1122 -247.693 -73.5393 157.448 -136.535 39.4658 -231.874 PRESSAVG: 42728500 -17.7735 -0.00201179 -15.9447 -0.00201179 -25.6354 -9.3361 -15.9447 -9.3361 -15.8112 GPRESSAVG: 42728500 -17.294 -1.68299 -15.9622 0.418998 -24.5445 -7.67162 -16.545 -11.0919 -14.8554 TIMING: 42728500 CPU: 15380.7, 0.00846927/step Wall: 15380.7, 0.00846927/step, 17.1068 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42728500 1802.3146 10229.4620 6801.3828 87.2576 -67864.3322 -629.6300 0.0000 0.0000 22144.4190 -27429.1261 312.9340 -49573.5451 -27241.8475 309.6938 -142.4815 -99.0064 312611.8906 -19.7400 -18.8980 PRESSURE: 42729000 -76.6309 -267.663 16.7036 -267.663 -29.8875 110.428 16.7036 110.428 -259.448 GPRESSURE: 42729000 -144.55 -321.682 24.9883 -437.691 98.1385 161.84 -37.5077 -90.611 -199.08 PRESSAVG: 42729000 -51.1428 6.48616 -46.0792 6.48616 -2.02434 -34.964 -46.0792 -34.964 -14.5981 GPRESSAVG: 42729000 -51.5721 7.27964 -45.3902 6.81275 -0.198623 -33.1559 -44.8829 -35.0683 -15.1035 TIMING: 42729000 CPU: 15385, 0.00841538/step Wall: 15385, 0.00841538/step, 16.9967 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42729000 1874.4470 10478.1283 6921.8051 93.2013 -68169.6717 -469.4497 0.0000 0.0000 21911.5804 -27359.9593 309.6436 -49271.5397 -27194.3108 309.9289 -121.9888 -81.8304 310425.5694 -22.5884 -22.2914 PRESSURE: 42729500 22.6722 139.894 -7.34379 139.894 153.29 -37.0439 -7.34379 -37.0439 -65.6318 GPRESSURE: 42729500 73.9199 49.6549 46.0817 32.7869 138.614 -5.88823 -11.0651 -29.0111 -5.48238 PRESSAVG: 42729500 18.8718 -13.0581 -39.6448 -13.0581 20.0871 -53.0188 -39.6448 -53.0188 -17.2838 GPRESSAVG: 42729500 20.9736 -11.4512 -38.3058 -16.721 18.0014 -52.5271 -40.2742 -52.7426 -16.5201 TIMING: 42729500 CPU: 15389.1, 0.00836442/step Wall: 15389.1, 0.00836442/step, 16.8927 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42729500 1882.5058 10308.2809 6882.4997 75.5892 -68015.4726 -576.9214 0.0000 0.0000 21777.1410 -27666.3773 307.7438 -49443.5183 -27499.4589 308.5232 36.7768 69.0173 309874.7859 7.2250 7.4850 LDB: ============= START OF LOAD BALANCING ============== 15394.7 LDB: ============== END OF LOAD BALANCING =============== 15394.7 LDB: =============== DONE WITH MIGRATION ================ 15394.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15395.1 LDB: Largest compute 754 load 0.040640 is 13.7% of average load 0.296763 LDB: Average compute 0.010221 is 3.4% of average load 0.296763 LDB: TIME 15395.1 LOAD: AVG 0.296763 MAX 0.322027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15395.1 LOAD: AVG 0.296763 MAX 0.322027 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15395.1 LOAD: AVG 0.296763 MAX 0.31298 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15395.1 LDB: =============== DONE WITH MIGRATION ================ 15395.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42730000 WRITING COORDINATES TO RESTART FILE AT STEP 42730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42730000 66.708 -203.557 -304.963 -203.557 388.629 -165.878 -304.963 -165.878 272.901 GPRESSURE: 42730000 81.8229 -150.343 -466.461 -97.1776 379.943 -16.9014 -287.046 -62.997 326.255 PRESSAVG: 42730000 -15.6205 -44.7898 -15.2209 -44.7898 31.4007 -47.434 -15.2209 -47.434 -42.5479 GPRESSAVG: 42730000 -16.7294 -44.4037 -17.3057 -42.2775 31.8085 -47.2468 -14.6938 -43.5326 -43.3154 TIMING: 42730000 CPU: 15393.4, 0.00847865/step Wall: 15393.4, 0.00847865/step, 17.1222 hours remaining, 3839.011719 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: 42730000 1821.7470 10325.0111 6852.1401 75.9826 -68010.2838 -496.4283 0.0000 0.0000 21923.9878 -27507.8434 309.8189 -49431.8313 -27339.1937 309.0132 242.7461 262.6735 309899.4974 -8.9226 -9.4121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42730000 PRESSURE: 42730500 209.472 43.34 -338.273 43.34 -255.073 209.347 -338.273 209.347 -553.017 GPRESSURE: 42730500 53.5891 80.4301 -326.225 -43.5937 -168.64 50.8225 -252.114 286.941 -501.367 PRESSAVG: 42730500 -1.41649 -64.3591 4.41883 -64.3591 40.0438 -23.9139 4.41883 -23.9139 6.59299 GPRESSAVG: 42730500 -3.21694 -65.0491 5.6544 -62.0295 41.4144 -23.5217 3.9406 -25.9573 7.30376 TIMING: 42730500 CPU: 15397.6, 0.00837398/step Wall: 15397.6, 0.00837398/step, 16.9096 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42730500 1868.6924 10357.6819 6790.4918 96.9067 -67754.9794 -702.4202 0.0000 0.0000 21837.9114 -27505.7153 308.6026 -49343.6267 -27336.5727 309.0502 -199.5392 -205.4728 310775.6253 15.0734 15.1671 PRESSURE: 42731000 -173.695 189.535 295.085 189.535 596.728 97.3758 295.085 97.3758 99.0136 GPRESSURE: 42731000 -135.914 146.006 236.983 134.964 626.166 78.1036 263.44 43.7766 47.7415 PRESSAVG: 42731000 -8.48323 -0.108055 33.6069 -0.108055 28.2486 -21.6705 33.6069 -21.6705 -6.00126 GPRESSAVG: 42731000 -8.39209 -1.34891 33.9815 1.25546 28.6943 -23.1766 31.156 -21.239 -5.68673 TIMING: 42731000 CPU: 15401.8, 0.00841222/step Wall: 15401.8, 0.00841222/step, 16.9857 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42731000 1850.3561 10263.9900 6821.0293 69.7824 -67954.8279 -400.4107 0.0000 0.0000 21976.3517 -27373.7290 310.5589 -49350.0807 -27208.9889 310.2487 174.0155 179.3310 310675.3316 4.5880 4.8718 PRESSURE: 42731500 -282.111 -36.5579 -231.032 -36.5579 515.051 -32.655 -231.032 -32.655 383.253 GPRESSURE: 42731500 -127.312 -52.5932 -159.809 101.415 453.41 -184.477 -184.421 90.4717 275.952 PRESSAVG: 42731500 -53.1036 -16.5813 46.3803 -16.5813 43.076 -60.672 46.3803 -60.672 24.6897 GPRESSAVG: 42731500 -52.8427 -14.2651 48.4688 -17.7954 42.8436 -61.5228 46.3904 -58.7991 26.0904 TIMING: 42731500 CPU: 15406, 0.00844794/step Wall: 15406, 0.00844794/step, 17.0566 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42731500 1814.2073 10222.9933 6878.0454 80.9746 -68098.8796 -465.8871 0.0000 0.0000 21843.6253 -27724.9208 308.6833 -49568.5462 -27558.2268 307.8895 205.3977 200.6836 311315.9714 4.8874 5.3638 LDB: ============= START OF LOAD BALANCING ============== 15408.2 LDB: ============== END OF LOAD BALANCING =============== 15408.2 LDB: =============== DONE WITH MIGRATION ================ 15408.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15408.6 LDB: Largest compute 754 load 0.041595 is 14.0% of average load 0.296110 LDB: Average compute 0.010175 is 3.4% of average load 0.296110 LDB: TIME 15408.6 LOAD: AVG 0.29611 MAX 0.326046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15408.6 LOAD: AVG 0.29611 MAX 0.326046 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15408.6 LOAD: AVG 0.29611 MAX 0.312167 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15408.6 LDB: =============== DONE WITH MIGRATION ================ 15408.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42732000 90.1795 293.456 110.09 293.456 -162.82 -491.844 110.09 -491.844 372.538 GPRESSURE: 42732000 -185.782 292.527 19.5776 288.092 91.9828 -348.136 -23.3489 -551.303 496.503 PRESSAVG: 42732000 -54.4691 -24.132 -26.232 -24.132 22.2603 -9.4445 -26.232 -9.4445 13.1933 GPRESSAVG: 42732000 -54.1508 -23.9879 -26.5045 -26.9476 24.8401 -10.1549 -24.4471 -10.259 11.6594 TIMING: 42732000 CPU: 15410.2, 0.0084334/step Wall: 15410.2, 0.0084334/step, 17.0261 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42732000 1817.1550 10358.1139 6806.2961 84.6530 -67990.6222 -543.6060 0.0000 0.0000 21903.2141 -27564.7962 309.5254 -49468.0103 -27393.2119 309.2958 99.9658 134.2346 312197.1798 -6.3385 -5.8838 PRESSURE: 42732500 564.01 -12.7985 -126.708 -12.7985 258.176 -195.52 -126.708 -195.52 -63.5413 GPRESSURE: 42732500 572.513 -190.188 -128.411 -123.277 271.433 -345.5 -86.537 -166.447 14.7155 PRESSAVG: 42732500 39.9358 17.0881 -49.7204 17.0881 6.63253 -21.6298 -49.7204 -21.6298 12.1688 GPRESSAVG: 42732500 39.619 17.3018 -52.5139 19.1019 6.92054 -20.961 -48.5361 -23.1204 11.033 TIMING: 42732500 CPU: 15414.4, 0.00841688/step Wall: 15414.4, 0.00841688/step, 16.9916 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42732500 1796.9935 10341.6977 6900.6968 84.7361 -67909.8942 -496.6778 0.0000 0.0000 21704.3354 -27578.1125 306.7149 -49282.4479 -27412.7460 308.7372 252.8815 286.2207 311024.0408 19.5790 19.1909 PRESSURE: 42733000 517.195 422.156 215.447 422.156 -53.4206 107.096 215.447 107.096 -14.2484 GPRESSURE: 42733000 407.351 516.968 237.03 324.14 168.208 122.624 302.314 276.785 -1.33163 PRESSAVG: 42733000 -6.73041 54.1785 12.2189 54.1785 -68.0453 6.05518 12.2189 6.05518 -9.45496 GPRESSAVG: 42733000 -7.1678 57.6877 13.6504 52.3892 -66.8429 4.59175 10.9592 4.3617 -7.87933 TIMING: 42733000 CPU: 15418.6, 0.00838485/step Wall: 15418.6, 0.00838485/step, 16.9258 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42733000 1885.2796 10233.5961 6854.0324 80.6687 -67739.0587 -592.1105 0.0000 0.0000 21932.3825 -27345.2099 309.9376 -49277.5924 -27166.0329 308.7217 149.8421 191.4092 311350.4838 -28.0769 -27.2967 LDB: ============= START OF LOAD BALANCING ============== 15421.7 LDB: ============== END OF LOAD BALANCING =============== 15421.7 LDB: =============== DONE WITH MIGRATION ================ 15421.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15422 LDB: Largest compute 754 load 0.039020 is 13.2% of average load 0.295409 LDB: Average compute 0.010178 is 3.4% of average load 0.295409 LDB: TIME 15422 LOAD: AVG 0.295409 MAX 0.321089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15422 LOAD: AVG 0.295409 MAX 0.321089 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15422 LOAD: AVG 0.295409 MAX 0.311543 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15422 LDB: =============== DONE WITH MIGRATION ================ 15422 Info: useSync: 1 useProxySync: 0 PRESSURE: 42733500 -130.836 -198.025 -81.3769 -198.025 -311.55 628.302 -81.3769 628.302 -42.6067 GPRESSURE: 42733500 -62.9686 -259.118 -41.7703 -184.612 -273.95 602.701 -64.5168 609.233 -56.5448 PRESSAVG: 42733500 -34.5293 5.41987 8.31601 5.41987 48.4657 25.751 8.31601 25.751 8.66732 GPRESSAVG: 42733500 -33.0745 4.30131 8.41524 6.98876 49.7977 26.5223 9.20283 26.1545 8.39109 TIMING: 42733500 CPU: 15422.8, 0.00838383/step Wall: 15422.8, 0.00838383/step, 16.9225 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42733500 1865.2696 10402.5892 6788.1784 81.9417 -67845.4958 -523.1380 0.0000 0.0000 21884.2416 -27346.4133 309.2573 -49230.6549 -27164.2917 310.5571 -161.6642 -131.1545 311016.3115 7.5346 8.3714 PRESSURE: 42734000 639.337 146.04 178.143 146.04 -46.4263 -215.714 178.143 -215.714 253.408 GPRESSURE: 42734000 651.476 206.531 127.949 115.81 101.045 -251.969 118.629 -195.876 193.829 PRESSAVG: 42734000 7.9009 11.5918 63.9775 11.5918 -0.449911 -35.6268 63.9775 -35.6268 -5.31502 GPRESSAVG: 42734000 10.2992 13.5281 64.391 12.4218 0.174846 -36.1056 65.2196 -34.6125 -5.18316 TIMING: 42734000 CPU: 15427, 0.0083957/step Wall: 15427, 0.0083957/step, 16.9453 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42734000 1839.6890 10400.3866 6830.2258 73.6408 -68203.9497 -269.1750 0.0000 0.0000 22026.1880 -27302.9944 311.2632 -49329.1824 -27137.0028 310.1845 282.1060 315.4500 311313.2437 0.7120 1.7636 PRESSURE: 42734500 -112.979 72.1361 -83.0319 72.1361 -100.016 43.8906 -83.0319 43.8906 458.127 GPRESSURE: 42734500 -14.6635 49.2926 -136.298 -14.6749 -100.005 -44.2557 -76.3628 68.4784 388.175 PRESSAVG: 42734500 -12.1503 -43.9489 8.64531 -43.9489 -7.46389 -53.2957 8.64531 -53.2957 0.862069 GPRESSAVG: 42734500 -12.2794 -46.602 9.43545 -44.9755 -8.49994 -53.2341 6.83219 -52.537 1.66648 TIMING: 42734500 CPU: 15431.2, 0.00846862/step Wall: 15431.2, 0.00846862/step, 17.0913 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42734500 1838.8164 10382.5360 6837.4550 92.0862 -67782.1343 -570.8930 0.0000 0.0000 21874.4260 -27327.7077 309.1186 -49202.1338 -27158.3135 308.9718 81.7107 91.1686 311840.1159 -6.2507 -6.3709 LDB: ============= START OF LOAD BALANCING ============== 15435.2 LDB: ============== END OF LOAD BALANCING =============== 15435.2 LDB: =============== DONE WITH MIGRATION ================ 15435.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15435.5 LDB: Largest compute 754 load 0.039899 is 13.4% of average load 0.296667 LDB: Average compute 0.010207 is 3.4% of average load 0.296667 LDB: TIME 15435.5 LOAD: AVG 0.296667 MAX 0.3209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15435.5 LOAD: AVG 0.296667 MAX 0.3209 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15435.5 LOAD: AVG 0.296667 MAX 0.312468 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15435.5 LDB: =============== DONE WITH MIGRATION ================ 15435.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42735000 WRITING COORDINATES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42735000 -797.73 -285.483 297.614 -285.483 -361.738 -225.64 297.614 -225.64 -229.659 GPRESSURE: 42735000 -747.949 -92.0755 346.301 -280.103 -425.42 -153.462 154.777 -207.667 -188.226 PRESSAVG: 42735000 -34.7213 29.013 -46.5695 29.013 45.3808 -44.7055 -46.5695 -44.7055 4.13972 GPRESSAVG: 42735000 -35.3507 32.6895 -46.7654 30.1806 44.3314 -41.6722 -47.5158 -43.9386 4.85645 TIMING: 42735000 CPU: 15435.5, 0.00851726/step Wall: 15435.5, 0.00851726/step, 17.1883 hours remaining, 3839.011719 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: 42735000 1913.0520 10424.5586 6814.3735 79.2088 -67518.2558 -710.5854 0.0000 0.0000 21930.6322 -27067.0161 309.9128 -48997.6483 -26892.3318 310.2865 -463.0424 -453.8648 311038.8524 4.9331 4.6124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42735000 PRESSURE: 42735500 -73.3413 -168.36 -637.318 -168.36 -466.723 -24.835 -637.318 -24.835 511.643 GPRESSURE: 42735500 61.4224 -59.7527 -560.528 -138.324 -413.259 -25.1001 -559.373 -168.496 382.706 PRESSAVG: 42735500 -14.9482 -9.77577 -92.7621 -9.77577 -19.6664 -18.1765 -92.7621 -18.1765 8.39826 GPRESSAVG: 42735500 -16.4408 -8.23165 -93.2841 -9.0469 -18.9807 -19.5389 -91.3751 -17.4959 8.28216 TIMING: 42735500 CPU: 15439.7, 0.00847326/step Wall: 15439.7, 0.00847326/step, 17.0983 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42735500 1931.9252 10460.2959 6796.8949 75.6111 -67611.6678 -714.0528 0.0000 0.0000 21997.4806 -27063.5129 310.8575 -49060.9935 -26894.6431 311.3046 -9.4738 10.2901 312351.7339 -8.7388 -9.0465 PRESSURE: 42736000 552.315 -2.18269 -22.892 -2.18269 20.5992 -206.453 -22.892 -206.453 -346.494 GPRESSURE: 42736000 297.936 79.4241 -251.171 10.635 234.938 -117.474 -121.877 -190.225 -299.31 PRESSAVG: 42736000 74.7462 -64.3221 -7.81341 -64.3221 -98.1128 25.6972 -7.81341 25.6972 0.0439468 GPRESSAVG: 42736000 74.691 -61.5126 -8.60033 -63.0075 -98.2089 27.8022 -6.63369 25.7844 1.51567 TIMING: 42736000 CPU: 15444, 0.00851174/step Wall: 15444, 0.00851174/step, 17.1748 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42736000 1953.8279 10586.8063 6816.7330 81.0708 -68111.1165 -423.6081 0.0000 0.0000 22029.4655 -27066.8211 311.3095 -49096.2866 -26900.1469 310.7789 75.4733 77.8548 310931.7106 -7.7742 -7.3341 LDB: ============= START OF LOAD BALANCING ============== 15448.8 LDB: ============== END OF LOAD BALANCING =============== 15448.8 LDB: =============== DONE WITH MIGRATION ================ 15448.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15449.1 LDB: Largest compute 952 load 0.041539 is 14.1% of average load 0.295457 LDB: Average compute 0.010192 is 3.4% of average load 0.295457 LDB: TIME 15449.1 LOAD: AVG 0.295457 MAX 0.319307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15449.1 LOAD: AVG 0.295457 MAX 0.319307 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15449.1 LOAD: AVG 0.295457 MAX 0.311578 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15449.1 LDB: =============== DONE WITH MIGRATION ================ 15449.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42736500 319.289 -259.652 -376.493 -259.652 -586.94 -531.123 -376.493 -531.123 -769.884 GPRESSURE: 42736500 198.227 -197.03 -388.719 -220.444 -567.579 -689.847 -302.537 -390.481 -636.99 PRESSAVG: 42736500 40.8743 -87.3019 -54.8303 -87.3019 -45.1798 -13.4244 -54.8303 -13.4244 8.46315 GPRESSAVG: 42736500 41.9833 -87.7585 -55.0246 -88.4237 -45.3458 -14.482 -55.7553 -11.8465 8.42686 TIMING: 42736500 CPU: 15448.2, 0.00845934/step Wall: 15448.2, 0.00845934/step, 17.0679 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42736500 1927.8543 10520.4654 6846.1234 87.2677 -67778.5855 -658.1904 0.0000 0.0000 21850.9160 -27204.1491 308.7863 -49055.0651 -27033.7339 311.3340 -345.8450 -335.4472 310827.8311 1.3859 1.6881 PRESSURE: 42737000 119.115 -48.7152 171.013 -48.7152 332.797 -326.101 171.013 -326.101 190.775 GPRESSURE: 42737000 246.942 -233.669 117.209 167.588 341.572 -253.306 91.7403 -35.3463 110.634 PRESSAVG: 42737000 130.554 -53.4984 0.900916 -53.4984 -72.4424 17.3875 0.900916 17.3875 -23.883 GPRESSAVG: 42737000 127.141 -53.7558 -0.324045 -52.1456 -74.7824 18.246 0.12708 20.0895 -24.4924 TIMING: 42737000 CPU: 15452.4, 0.00839326/step Wall: 15452.4, 0.00839326/step, 16.9334 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42737000 1906.6645 10288.8093 6823.1433 68.9458 -67824.3496 -580.9830 0.0000 0.0000 21980.9336 -27336.8361 310.6237 -49317.7697 -27158.7174 311.2528 214.2288 233.0494 311220.1402 11.4095 9.2887 PRESSURE: 42737500 224.654 102.378 312.315 102.378 -198.636 87.4143 312.315 87.4143 -231.699 GPRESSURE: 42737500 115.069 -12.2501 281.224 -18.8929 -47.1968 -7.64484 -22.4359 18.2786 -215.183 PRESSAVG: 42737500 123.783 33.242 -24.3472 33.242 -78.4398 8.08978 -24.3472 8.08978 -7.84822 GPRESSAVG: 42737500 126.158 34.3168 -23.1236 31.8066 -79.1115 8.30651 -25.6906 8.84003 -8.90055 TIMING: 42737500 CPU: 15456.6, 0.00846506/step Wall: 15456.6, 0.00846506/step, 17.0771 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42737500 1868.0265 10392.7843 6794.7673 80.0164 -67701.0866 -678.9855 0.0000 0.0000 21812.2074 -27432.2701 308.2393 -49244.4775 -27263.8022 310.0217 -68.5602 -49.1035 310264.2238 12.4982 12.7152 LDB: ============= START OF LOAD BALANCING ============== 15462.3 LDB: ============== END OF LOAD BALANCING =============== 15462.3 LDB: =============== DONE WITH MIGRATION ================ 15462.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15462.6 LDB: Largest compute 952 load 0.039101 is 13.2% of average load 0.296365 LDB: Average compute 0.010223 is 3.4% of average load 0.296365 LDB: TIME 15462.6 LOAD: AVG 0.296365 MAX 0.320252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15462.6 LOAD: AVG 0.296365 MAX 0.320252 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15462.6 LOAD: AVG 0.296365 MAX 0.312592 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15462.6 LDB: =============== DONE WITH MIGRATION ================ 15462.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42738000 -42.3961 -397.203 75.6856 -397.203 -255.482 -247.168 75.6856 -247.168 -42.3203 GPRESSURE: 42738000 72.002 -225.508 39.9225 -323.334 -190.066 -329.024 123.7 -278.49 -181.02 PRESSAVG: 42738000 44.6397 3.43473 -16.3236 3.43473 -24.2951 -20.6611 -16.3236 -20.6611 21.7863 GPRESSAVG: 42738000 43.5535 0.258354 -15.6151 4.30087 -25.6866 -18.4372 -15.8473 -23.0403 20.6265 TIMING: 42738000 CPU: 15460.9, 0.00850721/step Wall: 15460.9, 0.00850721/step, 17.1609 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42738000 1889.6282 10348.7280 6858.6080 80.2570 -67696.0807 -718.2528 0.0000 0.0000 21695.7186 -27541.3936 306.5932 -49237.1123 -27371.4859 309.2160 -113.3995 -99.6947 310631.1635 14.0436 12.8311 PRESSURE: 42738500 256.883 382.034 705.276 382.034 73.68 -49.6671 705.276 -49.6671 259.314 GPRESSURE: 42738500 293.048 452.773 694.624 306.865 28.3856 -10.7672 565.778 -297.411 314.468 PRESSAVG: 42738500 52.6001 -34.5675 23.0482 -34.5675 -73.4481 -45.0644 23.0482 -45.0644 -25.3664 GPRESSAVG: 42738500 53.9251 -34.1826 23.6185 -34.4712 -74.1522 -43.9967 21.2114 -44.7545 -25.8397 TIMING: 42738500 CPU: 15465.2, 0.00853368/step Wall: 15465.2, 0.00853368/step, 17.2131 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42738500 1830.4021 10368.3719 6824.3538 69.9671 -67921.8177 -408.5706 0.0000 0.0000 21908.3898 -27328.9037 309.5985 -49237.2935 -27163.4829 309.5588 196.6256 211.9674 310551.6404 -15.4048 -15.3556 PRESSURE: 42739000 10.8157 -198.795 157.393 -198.795 396.21 -95.2603 157.393 -95.2603 36.161 GPRESSURE: 42739000 100.065 -85.5455 109.024 -215.993 471.06 -7.16243 333.16 58.8214 -77.9479 PRESSAVG: 42739000 45.2042 -18.8062 11.6047 -18.8062 -5.02192 27.4534 11.6047 27.4534 -1.73413 GPRESSAVG: 42739000 46.3563 -19.0951 11.6083 -19.313 -4.00777 28.7604 12.0656 28.8932 0.245416 TIMING: 42739000 CPU: 15469.4, 0.00854448/step Wall: 15469.4, 0.00854448/step, 17.2337 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42739000 1809.2703 10300.8273 6817.8111 81.5209 -67926.5056 -589.1650 0.0000 0.0000 21889.7269 -27616.5142 309.3348 -49506.2410 -27449.0006 308.7561 147.7289 164.3922 309877.3511 12.8160 14.1980 PRESSURE: 42739500 560.674 -28.6719 148.771 -28.6719 374.842 -346.064 148.771 -346.064 490.153 GPRESSURE: 42739500 553.795 -234.591 -25.0024 10.0005 395.916 -408.597 310.349 -177.269 511.025 PRESSAVG: 42739500 -7.40438 -19.2033 0.535399 -19.2033 -42.511 -17.6178 0.535399 -17.6178 45.7743 GPRESSAVG: 42739500 -7.66592 -19.9606 1.92011 -19.1638 -42.5958 -16.9251 -0.186604 -16.8468 46.0919 TIMING: 42739500 CPU: 15473.7, 0.00847391/step Wall: 15473.7, 0.00847391/step, 17.0902 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42739500 1849.7084 10254.5808 6835.6408 77.6894 -68249.4250 -468.3703 0.0000 0.0000 22067.5813 -27632.5946 311.8481 -49700.1759 -27453.0645 309.3525 475.2230 486.9121 309202.2560 -1.3804 -1.3899 LDB: ============= START OF LOAD BALANCING ============== 15475.9 LDB: ============== END OF LOAD BALANCING =============== 15475.9 LDB: =============== DONE WITH MIGRATION ================ 15475.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15476.2 LDB: Largest compute 952 load 0.041829 is 14.1% of average load 0.295847 LDB: Average compute 0.010196 is 3.4% of average load 0.295847 LDB: TIME 15476.3 LOAD: AVG 0.295847 MAX 0.327094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15476.3 LOAD: AVG 0.295847 MAX 0.327094 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15476.3 LOAD: AVG 0.295847 MAX 0.31192 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15476.3 LDB: =============== DONE WITH MIGRATION ================ 15476.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42740000 WRITING COORDINATES TO RESTART FILE AT STEP 42740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42740000 658.36 59.4043 353.617 59.4043 55.872 145.692 353.617 145.692 468.792 GPRESSURE: 42740000 570.383 92.8781 42.065 -88.1959 137.898 187.51 335.978 167.052 550.2 PRESSAVG: 42740000 3.96747 -17.447 6.99709 -17.447 -9.59452 -36.057 6.99709 -36.057 -12.5677 GPRESSAVG: 42740000 3.79827 -18.0672 8.15053 -18.1175 -8.77296 -36.315 6.34993 -35.5496 -12.0126 TIMING: 42740000 CPU: 15477.9, 0.00848527/step Wall: 15477.9, 0.00848527/step, 17.112 hours remaining, 3839.011719 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: 42740000 1795.2373 10344.0171 6792.3567 74.8716 -67752.9194 -574.8137 0.0000 0.0000 21673.3766 -27647.8736 306.2774 -49321.2502 -27477.6039 308.8157 394.3413 419.4937 309456.2652 -6.0649 -5.6624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42740000 PRESSURE: 42740500 479.78 267.789 0.837551 267.789 -171.391 375.067 0.837551 375.067 457.435 GPRESSURE: 42740500 359.479 289.228 57.0574 249.809 -65.3553 314.85 -78.7646 255.121 508.454 PRESSAVG: 42740500 -17.8684 18.2332 -4.50943 18.2332 43.6996 40.2864 -4.50943 40.2864 -19.7488 GPRESSAVG: 42740500 -17.7937 17.118 -3.20559 18.0695 42.3827 39.6097 -3.11595 39.8823 -20.3514 TIMING: 42740500 CPU: 15482.1, 0.0084537/step Wall: 15482.1, 0.0084537/step, 17.0471 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42740500 1846.2581 10332.9838 6829.0603 85.6273 -67662.4444 -640.4845 0.0000 0.0000 21904.7316 -27304.2678 309.5468 -49208.9994 -27130.3066 309.1555 255.2742 267.5259 310035.7561 2.0275 1.4125 PRESSURE: 42741000 -34.9451 -298.245 -205.088 -298.245 480.959 122.68 -205.088 122.68 -224.289 GPRESSURE: 42741000 190.484 -336.65 -154.779 -159.916 332.462 158.441 114.469 148.495 -270.533 PRESSAVG: 42741000 18.8626 2.01331 5.91299 2.01331 -15.1467 28.7267 5.91299 28.7267 -0.660821 GPRESSAVG: 42741000 17.481 2.03768 4.6347 2.42583 -15.1888 28.5924 6.48075 28.3498 -3.1402 TIMING: 42741000 CPU: 15486.3, 0.00840267/step Wall: 15486.3, 0.00840267/step, 16.943 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42741000 1875.8634 10358.7646 6809.7795 74.4492 -67671.7192 -750.8886 0.0000 0.0000 21904.1982 -27399.5529 309.5393 -49303.7511 -27235.7005 310.1520 73.9081 84.1376 310000.5890 1.0184 -0.2827 LDB: ============= START OF LOAD BALANCING ============== 15489.4 LDB: ============== END OF LOAD BALANCING =============== 15489.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15489.4 LDB: ============= START OF LOAD BALANCING ============== 15489.8 LDB: Largest compute 952 load 0.042335 is 14.2% of average load 0.297651 LDB: Average compute 0.010247 is 3.4% of average load 0.297651 LDB: TIME 15489.8 LOAD: AVG 0.297651 MAX 0.323506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15489.8 LOAD: AVG 0.297651 MAX 0.323506 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15489.8 LOAD: AVG 0.297651 MAX 0.313755 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15489.8 LDB: =============== DONE WITH MIGRATION ================ 15489.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42741500 -30.745 80.9837 224.532 80.9837 213.374 -395.951 224.532 -395.951 -688.684 GPRESSURE: 42741500 -60.164 -142.422 232.616 146.838 253.047 -379.945 418.649 -341.24 -666.249 PRESSAVG: 42741500 -7.19351 41.9465 -25.4973 41.9465 -59.7455 19.9174 -25.4973 19.9174 5.46326 GPRESSAVG: 42741500 -6.62303 43.1596 -24.7482 43.199 -62.1197 18.8315 -25.6162 20.6731 5.18488 TIMING: 42741500 CPU: 15490.5, 0.00841247/step Wall: 15490.5, 0.00841247/step, 16.9616 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42741500 1879.4340 10301.5708 6815.9554 75.8903 -67607.3889 -805.4868 0.0000 0.0000 21811.8812 -27528.1440 308.2347 -49340.0252 -27349.4250 309.9160 -168.6849 -157.7887 310899.9043 -20.4919 -21.1859 PRESSURE: 42742000 -414.719 -146.242 -60.8498 -146.242 -347.595 -131.493 -60.8498 -131.493 -939.529 GPRESSURE: 42742000 -431.325 -217.037 -20.4088 -109.411 -473.897 -168.919 -231.011 -10.3669 -763.719 PRESSAVG: 42742000 8.72271 -30.7752 36.8414 -30.7752 -2.48283 0.484041 36.8414 0.484041 20.259 GPRESSAVG: 42742000 7.78489 -28.7983 36.231 -32.1346 -0.396662 1.47461 37.366 -2.63743 19.8534 TIMING: 42742000 CPU: 15494.8, 0.00844163/step Wall: 15494.8, 0.00844164/step, 17.0193 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42742000 1881.2629 10378.0640 6882.0470 100.9798 -67865.9722 -654.5507 0.0000 0.0000 21803.0740 -27475.0952 308.1102 -49278.1692 -27305.7173 309.2470 -567.2809 -556.3138 310179.9340 8.8330 9.0806 PRESSURE: 42742500 -596.559 60.8099 152.311 60.8099 -408.697 300.192 152.311 300.192 62.8973 GPRESSURE: 42742500 -461.255 18.7971 25.1643 -162.942 -463.704 237.862 326.076 343.798 43.9883 PRESSAVG: 42742500 57.6339 32.82 -49.2628 32.82 -19.1585 -8.86983 -49.2628 -8.86983 24.663 GPRESSAVG: 42742500 58.6268 30.7102 -46.2317 31.464 -18.8927 -8.45104 -47.8418 -10.055 23.0878 TIMING: 42742500 CPU: 15499, 0.00840661/step Wall: 15499, 0.00840661/step, 16.9475 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42742500 1876.7074 10344.1410 6881.0790 73.8598 -67656.3162 -718.1676 0.0000 0.0000 22002.4453 -27196.2513 310.9277 -49198.6966 -27034.5597 309.3694 -314.1195 -293.6569 311046.3901 21.0461 20.9406 LDB: ============= START OF LOAD BALANCING ============== 15502.9 LDB: ============== END OF LOAD BALANCING =============== 15502.9 LDB: =============== DONE WITH MIGRATION ================ 15502.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15503.2 LDB: Largest compute 952 load 0.041400 is 14.0% of average load 0.296610 LDB: Average compute 0.010210 is 3.4% of average load 0.296610 LDB: TIME 15503.2 LOAD: AVG 0.29661 MAX 0.322418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15503.2 LOAD: AVG 0.29661 MAX 0.322418 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15503.2 LOAD: AVG 0.29661 MAX 0.312793 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15503.2 LDB: =============== DONE WITH MIGRATION ================ 15503.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42743000 -174.778 152.27 169.931 152.27 -448.184 260.45 169.931 260.45 49.7072 GPRESSURE: 42743000 -179.774 -66.9931 32.2779 143.756 -388.457 282.255 503.835 306.042 33.5578 PRESSAVG: 42743000 26.8844 31.68 27.5167 31.68 -40.5184 3.25192 27.5167 3.25192 6.72597 GPRESSAVG: 42743000 26.631 31.6443 28.2075 33.0742 -39.5813 4.17398 27.3002 4.47853 8.11048 TIMING: 42743000 CPU: 15503.2, 0.00838803/step Wall: 15503.2, 0.00838803/step, 16.9089 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42743000 1833.3904 10456.4949 6846.1529 84.4529 -67616.8267 -745.0376 0.0000 0.0000 21801.5984 -27339.7748 308.0894 -49141.3732 -27173.2628 309.8727 -191.0849 -178.2244 310509.7450 -2.3027 -1.6133 PRESSURE: 42743500 441.893 -186.515 -198.263 -186.515 -210.667 338.129 -198.263 338.129 95.0694 GPRESSURE: 42743500 404.265 -77.2166 -89.965 -100.283 -77.3405 104.097 -222.796 347.746 124.121 PRESSAVG: 42743500 -60.4621 61.5322 41.1324 61.5322 36.6732 -11.0524 41.1324 -11.0524 -29.678 GPRESSAVG: 42743500 -60.0248 64.6922 39.76 61.6934 37.1098 -10.9976 40.3582 -12.4328 -28.6646 TIMING: 42743500 CPU: 15507.3, 0.00833849/step Wall: 15507.3, 0.00833849/step, 16.8078 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42743500 1829.1386 10290.6306 6830.4633 92.4909 -67864.1595 -425.6953 0.0000 0.0000 21701.3932 -27545.7382 306.6733 -49247.1313 -27383.7854 309.4241 108.7652 150.3484 310484.5399 -17.8223 -17.1932 PRESSURE: 42744000 -200.286 -101.727 -89.9724 -101.727 27.4695 -314.709 -89.9724 -314.709 -222.331 GPRESSURE: 42744000 -104.494 -136.674 66.3627 31.0845 -26.0084 -228.5 146.108 -158.287 -204.648 PRESSAVG: 42744000 -11.026 6.23374 62.2161 6.23374 -31.0824 -9.54443 62.2161 -9.54443 9.65693 GPRESSAVG: 42744000 -9.42631 4.22948 64.5041 4.73611 -29.4604 -9.68428 62.5534 -12.9465 8.51965 TIMING: 42744000 CPU: 15511.5, 0.00838356/step Wall: 15511.5, 0.00838356/step, 16.8975 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42744000 1895.9186 10243.8038 6859.3921 84.0109 -67753.2237 -594.7600 0.0000 0.0000 21923.9266 -27340.9318 309.8181 -49264.8584 -27176.2018 309.5345 -131.7158 -111.7169 311591.3400 -10.8172 -10.1223 LDB: ============= START OF LOAD BALANCING ============== 15516.3 LDB: ============== END OF LOAD BALANCING =============== 15516.3 LDB: =============== DONE WITH MIGRATION ================ 15516.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15516.6 LDB: Largest compute 952 load 0.037979 is 12.8% of average load 0.295610 LDB: Average compute 0.010178 is 3.4% of average load 0.295610 LDB: TIME 15516.6 LOAD: AVG 0.29561 MAX 0.317004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15516.6 LOAD: AVG 0.29561 MAX 0.317004 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15516.6 LOAD: AVG 0.29561 MAX 0.311779 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15516.6 LDB: =============== DONE WITH MIGRATION ================ 15516.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42744500 -235.432 113.585 235.948 113.585 -448.227 -61.2557 235.948 -61.2557 -455.678 GPRESSURE: 42744500 -206.28 421.941 303.246 235.362 -458.325 20.2165 283.783 -71.3429 -452.337 PRESSAVG: 42744500 29.0821 28.4781 34.3149 28.4781 -2.66517 -32.8745 34.3149 -32.8745 17.5463 GPRESSAVG: 42744500 30.6689 29.377 33.1679 29.6461 -2.82398 -32.3173 36.2789 -31.1573 16.8381 TIMING: 42744500 CPU: 15515.7, 0.00842635/step Wall: 15515.7, 0.00842635/step, 16.9826 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42744500 1857.8877 10410.6552 6857.1762 84.3279 -67764.1977 -608.0160 0.0000 0.0000 21976.4372 -27185.7296 310.5601 -49162.1668 -27014.8792 310.1758 -379.7790 -372.3141 310638.0107 14.6544 14.8943 PRESSURE: 42745000 414.157 -50.544 168.442 -50.544 -234.588 164.085 168.442 164.085 78.2509 GPRESSURE: 42745000 472.933 2.37865 176.628 -102.603 -191.207 201.208 73.9198 -22.9931 99.7607 PRESSAVG: 42745000 -60.746 11.3143 73.5332 11.3143 22.9012 5.84481 73.5332 5.84481 16.237 GPRESSAVG: 42745000 -61.5807 12.2262 74.4392 10.9057 23.483 5.21451 73.5239 5.03742 17.8009 TIMING: 42745000 CPU: 15520, 0.00845269/step Wall: 15520, 0.00845269/step, 17.0345 hours remaining, 3839.011719 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: 42745000 1864.4614 10299.3923 6862.1867 85.1241 -68148.9832 -448.9739 0.0000 0.0000 22020.7598 -27466.0329 311.1865 -49486.7927 -27289.6461 310.0976 85.9398 127.1620 310644.0285 -7.2026 -6.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42745000 WRITING COORDINATES TO DCD FILE AT STEP 42745000 WRITING COORDINATES TO RESTART FILE AT STEP 42745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42745500 -613.021 14.5846 206.282 14.5846 685.796 -160.064 206.282 -160.064 -592.171 GPRESSURE: 42745500 -453.372 100.522 282.976 -194.617 479.281 -153.462 20.5756 -261.996 -435.088 PRESSAVG: 42745500 -7.61313 -4.16963 33.3321 -4.16963 -9.1915 -54.203 33.3321 -54.203 -5.99213 GPRESSAVG: 42745500 -8.11904 -5.13735 34.0201 -4.48376 -9.07957 -51.2616 31.8963 -55.7106 -5.84996 TIMING: 42745500 CPU: 15524.2, 0.00847944/step Wall: 15524.2, 0.00847944/step, 17.0872 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42745500 1899.5447 10369.0043 6827.3716 80.2398 -67860.5935 -627.2993 0.0000 0.0000 21972.6763 -27339.0562 310.5070 -49311.7325 -27176.1750 309.8154 -173.1318 -136.3932 308985.2608 -7.5989 -7.6829 LDB: ============= START OF LOAD BALANCING ============== 15529.8 LDB: ============== END OF LOAD BALANCING =============== 15529.8 LDB: =============== DONE WITH MIGRATION ================ 15529.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15530.1 LDB: Largest compute 952 load 0.041533 is 14.0% of average load 0.297130 LDB: Average compute 0.010242 is 3.4% of average load 0.297130 LDB: TIME 15530.1 LOAD: AVG 0.29713 MAX 0.319762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15530.1 LOAD: AVG 0.29713 MAX 0.319762 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15530.2 LOAD: AVG 0.29713 MAX 0.312755 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15530.2 LDB: =============== DONE WITH MIGRATION ================ 15530.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42746000 -353.339 182.207 -29.2239 182.207 145.459 -281.329 -29.2239 -281.329 -423.232 GPRESSURE: 42746000 -207.111 377.611 53.1002 12.4835 193.405 -139.401 -9.29754 -223.3 -504.701 PRESSAVG: 42746000 -8.63398 -49.7386 46.8668 -49.7386 -9.22848 31.3468 46.8668 31.3468 25.4001 GPRESSAVG: 42746000 -6.86813 -50.9737 45.8007 -49.8998 -9.34735 30.2536 47.8585 33.1715 25.2022 TIMING: 42746000 CPU: 15528.4, 0.00844538/step Wall: 15528.4, 0.00844538/step, 17.0174 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42746000 1902.6116 10400.1088 6856.0636 77.1558 -67765.6269 -796.5730 0.0000 0.0000 22005.1004 -27321.1597 310.9652 -49326.2601 -27140.0521 309.9979 -210.3707 -172.8024 309695.9796 2.5125 2.9956 PRESSURE: 42746500 102.358 2.40648 -1.15892 2.40648 177.742 -13.4259 -1.15892 -13.4259 235.426 GPRESSURE: 42746500 13.0703 -41.9765 -110.148 -8.73821 128.468 -61.4048 34.0349 -127.862 405.017 PRESSAVG: 42746500 1.53431 -20.845 45.2059 -20.845 -5.40893 6.51114 45.2059 6.51114 14.0504 GPRESSAVG: 42746500 1.05723 -22.7143 45.7521 -19.6107 -7.20117 6.27988 47.4538 3.74824 15.2249 TIMING: 42746500 CPU: 15532.6, 0.00834465/step Wall: 15532.6, 0.00834465/step, 16.8133 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42746500 1901.0103 10420.1980 6835.4467 87.6220 -68127.5305 -491.7771 0.0000 0.0000 22010.3953 -27364.6353 311.0400 -49375.0307 -27192.8993 309.7744 171.8422 182.1851 310625.9673 3.3919 3.0270 PRESSURE: 42747000 -181.665 100.062 -86.6259 100.062 42.9617 -52.638 -86.6259 -52.638 -77.3423 GPRESSURE: 42747000 -113.467 110.715 -70.6381 67.4734 56.5159 -79.3762 -1.02863 55.309 -103.921 PRESSAVG: 42747000 15.9589 -10.7822 -8.72968 -10.7822 -10.5036 -21.3923 -8.72968 -21.3923 -11.6445 GPRESSAVG: 42747000 15.0021 -10.8749 -7.71237 -10.5629 -8.79232 -20.7617 -7.85627 -21.6318 -12.3188 TIMING: 42747000 CPU: 15536.8, 0.00845182/step Wall: 15536.8, 0.00845183/step, 17.0281 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42747000 1853.5061 10533.1607 6883.7005 72.9910 -67783.4096 -571.0117 0.0000 0.0000 21780.6944 -27230.3687 307.7940 -49011.0631 -27067.4914 310.5501 -72.0152 -53.6239 311027.3068 -2.0631 -2.0364 PRESSURE: 42747500 -1005.2 -485.843 47.5926 -485.843 -573.386 298.052 47.5926 298.052 -361.051 GPRESSURE: 42747500 -879.108 -180.794 -0.796139 -335.617 -512.864 219.589 99.7531 364.451 -477.627 PRESSAVG: 42747500 33.6699 -22.8117 -66.237 -22.8117 -47.0164 -5.38361 -66.237 -5.38361 11.4708 GPRESSAVG: 42747500 34.4283 -23.7612 -66.7498 -21.9865 -46.5668 -6.48474 -67.4096 -4.75249 11.5222 TIMING: 42747500 CPU: 15541.1, 0.00854486/step Wall: 15541.1, 0.00854486/step, 17.2143 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42747500 1869.9957 10386.1406 6887.3156 85.5873 -67627.6147 -925.5715 0.0000 0.0000 21836.6212 -27487.5258 308.5843 -49324.1471 -27312.7494 310.4968 -646.5445 -623.1994 310006.9311 -0.6252 -0.2054 LDB: ============= START OF LOAD BALANCING ============== 15543.3 LDB: ============== END OF LOAD BALANCING =============== 15543.3 LDB: =============== DONE WITH MIGRATION ================ 15543.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15543.7 LDB: Largest compute 134 load 0.041041 is 13.8% of average load 0.296706 LDB: Average compute 0.010253 is 3.5% of average load 0.296706 LDB: TIME 15543.7 LOAD: AVG 0.296706 MAX 0.322932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15543.7 LOAD: AVG 0.296706 MAX 0.322932 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15543.7 LOAD: AVG 0.296706 MAX 0.312787 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15543.7 LDB: =============== DONE WITH MIGRATION ================ 15543.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42748000 -675.417 201.754 88.9043 201.754 -11.609 113.628 88.9043 113.628 473.906 GPRESSURE: 42748000 -448.758 145.916 9.13881 -152.242 -6.09384 226.915 -6.6788 270.588 289.622 PRESSAVG: 42748000 8.69276 -1.28297 -94.6968 -1.28297 -8.76236 -35.7624 -94.6968 -35.7624 -35.0365 GPRESSAVG: 42748000 8.75672 -2.92558 -94.6838 -1.13962 -7.50298 -35.3214 -96.2698 -35.394 -34.7667 TIMING: 42748000 CPU: 15545.3, 0.00848784/step Wall: 15545.3, 0.00848784/step, 17.0983 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42748000 1875.1766 10324.3252 6853.6765 87.1821 -68076.7996 -520.5231 0.0000 0.0000 21910.9720 -27545.9903 309.6350 -49456.9622 -27376.4399 308.9312 -71.0403 -55.0768 309772.6561 -11.7020 -11.1710 PRESSURE: 42748500 -274.494 -342.608 -382.598 -342.608 -85.7018 -497.04 -382.598 -497.04 -359.702 GPRESSURE: 42748500 -293.567 -481.427 -466.281 -423.754 -60.4834 -483.384 -254.165 -441.732 -329.244 PRESSAVG: 42748500 66.1866 32.9053 -92.5943 32.9053 -26.2815 21.3537 -92.5943 21.3537 -11.8679 GPRESSAVG: 42748500 65.3895 30.9331 -93.9651 33.5644 -24.234 20.9018 -92.8887 20.1473 -13.3514 TIMING: 42748500 CPU: 15549.6, 0.00848626/step Wall: 15549.6, 0.00848626/step, 17.0939 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42748500 1876.9234 10376.7202 6833.1631 73.6108 -67934.0195 -742.4252 0.0000 0.0000 22030.8470 -27485.1802 311.3290 -49516.0272 -27312.6202 309.3432 -239.9659 -227.7647 309236.0181 9.3457 9.2680 PRESSURE: 42749000 61.817 33.7647 -75.9201 33.7647 -184.725 -398.666 -75.9201 -398.666 -399.826 GPRESSURE: 42749000 59.0315 137.996 60.7301 12.2221 -46.9956 -441.807 -51.0444 -299.152 -475.847 PRESSAVG: 42749000 -45.6081 37.1264 -100.107 37.1264 22.6913 45.6974 -100.107 45.6974 25.7053 GPRESSAVG: 42749000 -47.5188 38.154 -99.5721 37.1009 22.3592 45.3145 -99.1307 45.1084 23.9402 TIMING: 42749000 CPU: 15553.8, 0.00842335/step Wall: 15553.8, 0.00842336/step, 16.966 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42749000 1883.3820 10257.6642 6813.2217 73.4386 -67874.8968 -656.7654 0.0000 0.0000 21896.1712 -27607.7846 309.4259 -49503.9558 -27436.4097 308.6536 -174.2446 -154.6038 309373.0692 0.9295 -0.4065 LDB: ============= START OF LOAD BALANCING ============== 15556.9 LDB: ============== END OF LOAD BALANCING =============== 15556.9 LDB: =============== DONE WITH MIGRATION ================ 15556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15557.2 LDB: Largest compute 754 load 0.039741 is 13.4% of average load 0.295808 LDB: Average compute 0.010220 is 3.5% of average load 0.295808 LDB: TIME 15557.2 LOAD: AVG 0.295808 MAX 0.324937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15557.2 LOAD: AVG 0.295808 MAX 0.324937 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15557.2 LOAD: AVG 0.295808 MAX 0.311927 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15557.2 LDB: =============== DONE WITH MIGRATION ================ 15557.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42749500 185.394 -106.755 -394.737 -106.755 56.9008 -287.095 -394.737 -287.095 173.32 GPRESSURE: 42749500 258.394 -120.584 -302.043 -8.80671 -55.782 -218.079 -330.243 -324.405 267.851 PRESSAVG: 42749500 5.91923 27.9292 -10.6613 27.9292 -0.197872 -33.0818 -10.6613 -33.0818 2.51088 GPRESSAVG: 42749500 6.26344 29.207 -11.5968 26.8778 1.10886 -33.6522 -8.07942 -32.9408 2.25471 TIMING: 42749500 CPU: 15558, 0.00844145/step Wall: 15558, 0.00844145/step, 17.0013 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42749500 1853.4027 10309.2602 6881.2135 89.3577 -67646.4608 -629.5927 0.0000 0.0000 21531.2213 -27611.5982 304.2686 -49142.8195 -27441.9079 308.1537 138.5383 156.8213 309986.7886 2.7441 3.2090 WRITING COORDINATES TO DCD FILE AT STEP 42750000 WRITING COORDINATES TO RESTART FILE AT STEP 42750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42750000 -19.2402 120.614 445.461 120.614 -471.09 443.737 445.461 443.737 93.4893 GPRESSURE: 42750000 9.92313 147.226 545.399 -74.7752 -448.89 560.965 409.31 346.404 162.027 PRESSAVG: 42750000 -56.4687 34.3114 12.6571 34.3114 16.2457 -20.1077 12.6571 -20.1077 -0.810657 GPRESSAVG: 42750000 -57.228 34.6963 13.028 36.2167 14.7914 -22.3073 14.0385 -18.9915 -0.428688 TIMING: 42750000 CPU: 15562.3, 0.00848788/step Wall: 15562.3, 0.00848788/step, 17.0937 hours remaining, 3839.011719 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: 42750000 1825.0902 10209.6646 6868.3261 89.5209 -67476.1328 -820.7934 0.0000 0.0000 22031.2915 -27273.0328 311.3353 -49304.3243 -27109.6069 308.3510 -132.2802 -92.3133 311366.0929 -13.6779 -14.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42750000 PRESSURE: 42750500 -146.596 54.2518 80.4782 54.2518 -353.264 558.52 80.4782 558.52 42.965 GPRESSURE: 42750500 -110.711 194.428 -118.311 29.8801 -270.487 549.399 170.995 421.983 -17.7976 PRESSAVG: 42750500 -58.0884 -17.3487 36.3345 -17.3487 78.9181 -29.7101 36.3345 -29.7101 14.1704 GPRESSAVG: 42750500 -58.5291 -16.4736 37.036 -19.9101 78.5206 -27.9858 35.8313 -29.4995 13.0949 TIMING: 42750500 CPU: 15566.5, 0.0084747/step Wall: 15566.5, 0.0084747/step, 17.0659 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42750500 1848.4790 10394.1272 6802.7207 91.5963 -67673.1910 -510.7403 0.0000 0.0000 21922.3693 -27124.6389 309.7961 -49047.0081 -26953.9795 310.5858 -152.2981 -132.9984 311242.1153 11.6667 11.0288 LDB: ============= START OF LOAD BALANCING ============== 15570.4 LDB: ============== END OF LOAD BALANCING =============== 15570.4 LDB: =============== DONE WITH MIGRATION ================ 15570.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15570.8 LDB: Largest compute 952 load 0.040319 is 13.6% of average load 0.296972 LDB: Average compute 0.010239 is 3.4% of average load 0.296972 LDB: TIME 15570.8 LOAD: AVG 0.296972 MAX 0.329524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15570.8 LOAD: AVG 0.296972 MAX 0.329524 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15570.8 LOAD: AVG 0.296972 MAX 0.312811 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15570.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15570.8 PRESSURE: 42751000 318.565 266.831 -235.355 266.831 797.101 182.469 -235.355 182.469 124.052 GPRESSURE: 42751000 253.211 168.079 -269.721 124.052 701.588 190.139 -256.549 206.348 322.41 PRESSAVG: 42751000 -16.8943 17.7177 7.55224 17.7177 26.302 -38.5559 7.55224 -38.5559 -8.98532 GPRESSAVG: 42751000 -19.2693 16.6584 7.36444 16.2779 25.5853 -38.8181 9.99418 -40.0622 -9.7525 TIMING: 42751000 CPU: 15570.7, 0.00843817/step Wall: 15570.7, 0.00843817/step, 16.9912 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42751000 1841.4505 10405.9781 6861.8350 82.7915 -67504.6862 -683.5978 0.0000 0.0000 21901.0490 -27095.1799 309.4948 -48996.2289 -26925.8055 311.0856 413.2390 425.7361 311142.9267 0.1408 -1.1455 PRESSURE: 42751500 381.438 24.4035 20.5087 24.4035 183.177 42.902 20.5087 42.902 -328.864 GPRESSURE: 42751500 193.286 135.907 296.759 192.119 254.107 0.820897 -60.3806 -70.2481 -190.243 PRESSAVG: 42751500 -0.74988 25.4612 16.4065 25.4612 -9.83128 -30.1671 16.4065 -30.1671 27.182 GPRESSAVG: 42751500 2.36309 23.386 18.2372 25.7907 -8.832 -26.8861 13.6356 -28.5699 25.0484 TIMING: 42751500 CPU: 15574.9, 0.00841612/step Wall: 15574.9, 0.00841612/step, 16.9456 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42751500 1829.0330 10319.7207 6842.1207 78.3699 -67975.2261 -449.4131 0.0000 0.0000 21923.6528 -27431.7421 309.8142 -49355.3949 -27269.6031 309.7508 78.5837 85.7168 311109.4298 5.5336 6.1932 PRESSURE: 42752000 -545.071 -2.43077 -198.355 -2.43077 331.301 216.487 -198.355 216.487 -619.591 GPRESSURE: 42752000 -399.817 116.475 -272.534 176.093 195.231 277.772 -70.8645 182.931 -576.692 PRESSAVG: 42752000 -69.6749 8.90164 -35.9012 8.90164 70.7969 28.3657 -35.9012 28.3657 -4.91829 GPRESSAVG: 42752000 -68.4598 8.05189 -32.6379 12.3687 70.1935 27.6854 -36.0832 29.5389 -5.83415 TIMING: 42752000 CPU: 15579.1, 0.00839596/step Wall: 15579.1, 0.00839596/step, 16.9039 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42752000 1942.0751 10276.1470 6847.6337 84.1378 -67940.8285 -546.0052 0.0000 0.0000 22028.2055 -27308.6346 311.2917 -49336.8402 -27141.0982 309.5637 -277.7866 -260.4258 310993.2241 -1.2655 -1.3668 LDB: ============= START OF LOAD BALANCING ============== 15583.9 LDB: ============== END OF LOAD BALANCING =============== 15583.9 LDB: =============== DONE WITH MIGRATION ================ 15583.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15584.2 LDB: Largest compute 952 load 0.039557 is 13.3% of average load 0.296426 LDB: Average compute 0.010187 is 3.4% of average load 0.296426 LDB: TIME 15584.2 LOAD: AVG 0.296426 MAX 0.322537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15584.2 LOAD: AVG 0.296426 MAX 0.322537 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15584.2 LOAD: AVG 0.296426 MAX 0.312144 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15584.2 LDB: =============== DONE WITH MIGRATION ================ 15584.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42752500 -419.957 9.84798 353.085 9.84798 251.353 -227.303 353.085 -227.303 187.196 GPRESSURE: 42752500 -349.696 93.5446 234.331 122.997 228.034 -113.914 247.115 -3.08675 236.15 PRESSAVG: 42752500 -83.5542 0.986286 -1.57408 0.986286 63.6446 -52.7862 -1.57408 -52.7862 10.0153 GPRESSAVG: 42752500 -82.507 0.249898 -1.7371 0.300747 63.8974 -51.8013 -3.93868 -53.8813 9.2478 TIMING: 42752500 CPU: 15583.3, 0.0083945/step Wall: 15583.3, 0.0083945/step, 16.8998 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42752500 1849.4124 10280.7170 6879.8286 78.2954 -67628.9324 -508.9359 0.0000 0.0000 21831.9686 -27217.6463 308.5186 -49049.6149 -27051.4496 309.4463 6.1973 38.1629 311741.3037 -3.2981 -3.1206 PRESSURE: 42753000 76.2599 -174.646 -306.161 -174.646 -244.06 -320.541 -306.161 -320.541 -187.1 GPRESSURE: 42753000 -40.442 -241.29 -239.787 -8.75941 -130.976 -249.805 -189.636 -374.986 -181.184 PRESSAVG: 42753000 -75.5572 6.22177 2.73912 6.22177 46.217 -12.6494 2.73912 -12.6494 2.09353 GPRESSAVG: 42753000 -76.458 8.2404 2.03949 7.11382 46.2375 -11.3755 3.24447 -13.0197 3.5489 TIMING: 42753000 CPU: 15587.5, 0.00843602/step Wall: 15587.5, 0.00843602/step, 16.9822 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42753000 1910.8971 10391.7094 6886.2380 98.0651 -67717.0178 -570.3001 0.0000 0.0000 21778.1227 -27222.2856 307.7576 -49000.4083 -27059.8495 309.4174 -118.2999 -117.5343 311699.9634 -9.0822 -8.8905 PRESSURE: 42753500 281.023 60.1515 280.43 60.1515 -264.416 281.683 280.43 281.683 171.579 GPRESSURE: 42753500 471.29 -62.2165 121.053 71.8154 -209.852 330.006 552.241 123.134 8.56523 PRESSAVG: 42753500 -47.5335 18.3377 -2.70162 18.3377 62.5691 4.6384 -2.70162 4.6384 -2.00659 GPRESSAVG: 42753500 -48.4619 21.9117 -2.87912 20.2238 62.9061 3.42081 -1.89736 4.53213 -2.65052 TIMING: 42753500 CPU: 15591.7, 0.00841417/step Wall: 15591.7, 0.00841417/step, 16.937 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42753500 1902.8279 10190.1320 6870.4662 74.1295 -67704.1580 -586.7453 0.0000 0.0000 22048.7957 -27204.5520 311.5827 -49253.3477 -27038.5770 310.1637 62.7285 90.0011 312078.0768 4.3430 3.9312 LDB: ============= START OF LOAD BALANCING ============== 15597.4 LDB: ============== END OF LOAD BALANCING =============== 15597.4 LDB: =============== DONE WITH MIGRATION ================ 15597.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15597.7 LDB: Largest compute 2936 load 0.039032 is 13.2% of average load 0.295685 LDB: Average compute 0.010175 is 3.4% of average load 0.295685 LDB: TIME 15597.7 LOAD: AVG 0.295685 MAX 0.325564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15597.7 LOAD: AVG 0.295685 MAX 0.325564 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15597.7 LOAD: AVG 0.295685 MAX 0.311874 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15597.7 LDB: =============== DONE WITH MIGRATION ================ 15597.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42754000 148.53 -28.6686 -12.6389 -28.6686 -26.0338 -93.6546 -12.6389 -93.6546 2.24769 GPRESSURE: 42754000 123.951 122.124 -111.334 -76.8133 -55.4677 -179.657 -251.56 -110.919 84.8937 PRESSAVG: 42754000 -20.8427 -2.28478 57.5937 -2.28478 14.5748 -48.3891 57.5937 -48.3891 -5.24937 GPRESSAVG: 42754000 -21.8186 -3.56234 57.11 -0.975895 14.8564 -48.3706 56.3163 -50.0324 -5.39562 TIMING: 42754000 CPU: 15596, 0.00849391/step Wall: 15596, 0.00849391/step, 17.0963 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42754000 1861.7208 10387.5258 6846.8453 92.7059 -67638.8215 -568.3298 0.0000 0.0000 21855.2841 -27163.0694 308.8481 -49018.3535 -26989.1206 310.3749 41.5814 51.1256 311528.5541 -3.8391 -4.1193 PRESSURE: 42754500 -154.406 223.898 121.845 223.898 -255.471 121.629 121.845 121.629 77.0924 GPRESSURE: 42754500 -65.4875 212.443 98.6053 303.395 -167.845 22.8616 167.659 272.722 -25.4137 PRESSAVG: 42754500 25.0859 -14.0655 50.2195 -14.0655 28.787 35.0474 50.2195 35.0474 2.93748 GPRESSAVG: 42754500 27.4539 -15.977 49.2098 -17.6633 30.5575 35.5157 51.5613 36.0694 3.84679 TIMING: 42754500 CPU: 15600.2, 0.00841719/step Wall: 15600.2, 0.00841719/step, 16.9408 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42754500 1906.4274 10309.5256 6874.2536 87.3192 -67618.1426 -657.6959 0.0000 0.0000 21938.5297 -27159.7830 310.0244 -49098.3127 -26986.7766 311.3820 -110.9283 -86.2486 309484.0089 18.9368 20.6194 WRITING COORDINATES TO DCD FILE AT STEP 42755000 WRITING COORDINATES TO RESTART FILE AT STEP 42755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42755000 496.449 396.355 144.854 396.355 368.904 -83.085 144.854 -83.085 478.861 GPRESSURE: 42755000 579.536 335.157 133.136 245.451 189.386 -70.7272 -21.811 -42.7497 645.026 PRESSAVG: 42755000 -18.0439 42.3585 -61.2718 42.3585 40.0923 -1.5035 -61.2718 -1.5035 43.1158 GPRESSAVG: 42755000 -17.5808 41.1341 -61.6705 45.1581 39.4693 -0.288407 -61.1949 -3.83846 43.5336 TIMING: 42755000 CPU: 15604.4, 0.00847173/step Wall: 15604.4, 0.00847173/step, 17.0494 hours remaining, 3839.011719 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: 42755000 1829.4688 10383.5528 6862.5942 86.0582 -67778.7977 -602.5831 0.0000 0.0000 21900.0301 -27319.6765 309.4804 -49219.7066 -27156.6224 310.7309 448.0712 471.3159 309840.0745 21.7214 21.8074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42755000 PRESSURE: 42755500 -96.4636 23.8914 210.171 23.8914 66.0802 -98.8317 210.171 -98.8317 -522.357 GPRESSURE: 42755500 -30.8507 101.676 229.102 8.31025 -59.3598 -196.837 89.3802 1.29679 -402.595 PRESSAVG: 42755500 -23.9564 21.9584 -64.6993 21.9584 -38.9214 -1.57951 -64.6993 -1.57951 -4.24174 GPRESSAVG: 42755500 -24.6297 22.3948 -64.1164 22.1204 -39.5568 -3.40808 -64.5087 -0.562202 -4.31319 TIMING: 42755500 CPU: 15608.6, 0.00834533/step Wall: 15608.6, 0.00834533/step, 16.7938 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42755500 1894.2670 10160.9579 6892.7702 88.2404 -67769.6249 -574.8226 0.0000 0.0000 22077.4417 -27230.7704 311.9875 -49308.2121 -27066.6766 310.4149 -184.2469 -164.2684 310862.7423 -22.3732 -22.8332 LDB: ============= START OF LOAD BALANCING ============== 15610.8 LDB: ============== END OF LOAD BALANCING =============== 15610.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15610.8 LDB: ============= START OF LOAD BALANCING ============== 15611.2 LDB: Largest compute 952 load 0.039496 is 13.3% of average load 0.295889 LDB: Average compute 0.010194 is 3.4% of average load 0.295889 LDB: TIME 15611.2 LOAD: AVG 0.295889 MAX 0.316079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15611.2 LOAD: AVG 0.295889 MAX 0.316079 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15611.2 LOAD: AVG 0.295889 MAX 0.3119 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15611.2 LDB: =============== DONE WITH MIGRATION ================ 15611.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42756000 524.793 139.572 204.584 139.572 -259.851 -0.108546 204.584 -0.108546 -20.067 GPRESSURE: 42756000 338.264 82.2874 57.2637 144.857 -134.941 -29.2414 77.6199 -125.728 96.1463 PRESSAVG: 42756000 96.5713 15.3058 -69.4356 15.3058 -60.616 -17.2161 -69.4356 -17.2161 -0.142704 GPRESSAVG: 42756000 95.8947 15.1683 -70.158 13.1831 -58.1794 -16.0228 -70.6173 -16.1528 -0.243041 TIMING: 42756000 CPU: 15612.8, 0.00839655/step Wall: 15612.8, 0.00839655/step, 16.8957 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42756000 1819.1973 10377.8087 6861.8829 80.2671 -67660.5686 -676.8387 0.0000 0.0000 21912.2648 -27285.9865 309.6533 -49198.2513 -27103.8863 310.2177 81.6251 99.8233 311016.6185 11.9375 12.4907 PRESSURE: 42756500 -190.696 -467.373 -192.738 -467.373 499.699 7.31139 -192.738 7.31139 -164.554 GPRESSURE: 42756500 74.6849 -362.426 -199.048 -398.291 430.776 -65.5438 -253.498 40.9909 -366.775 PRESSAVG: 42756500 -0.394807 -92.221 -55.7059 -92.221 27.3157 2.37466 -55.7059 2.37466 -7.2949 GPRESSAVG: 42756500 -1.57426 -92.3742 -53.8974 -92.6873 27.6274 2.13572 -55.6894 4.31131 -7.27772 TIMING: 42756500 CPU: 15617, 0.00840992/step Wall: 15617, 0.00840992/step, 16.9215 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42756500 1875.4748 10271.3899 6918.6963 80.7270 -67726.6342 -620.9541 0.0000 0.0000 21934.1833 -27267.1170 309.9630 -49201.3004 -27090.9321 309.6416 48.1496 46.2284 310214.3626 6.5420 6.2585 PRESSURE: 42757000 -350.926 7.8715 -44.079 7.8715 256.073 60.0238 -44.079 60.0238 -631.779 GPRESSURE: 42757000 -296.92 -140.433 -11.1083 -122.537 341.708 3.28386 3.18505 45.8771 -714.457 PRESSAVG: 42757000 -41.1655 -82.716 -49.0383 -82.716 20.0433 19.1085 -49.0383 19.1085 33.5847 GPRESSAVG: 42757000 -39.5066 -85.6714 -47.6797 -82.9905 19.0798 19.2353 -49.7441 16.5983 33.5638 TIMING: 42757000 CPU: 15621.2, 0.00836749/step Wall: 15621.2, 0.00836749/step, 16.8349 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42757000 1854.9009 10352.0675 6814.1565 82.8749 -67810.8393 -585.4732 0.0000 0.0000 21859.1822 -27433.1305 308.9031 -49292.3127 -27258.0819 310.1821 -242.2107 -223.2228 312086.2224 4.1541 4.3790 LDB: ============= START OF LOAD BALANCING ============== 15624.3 LDB: ============== END OF LOAD BALANCING =============== 15624.3 LDB: =============== DONE WITH MIGRATION ================ 15624.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15624.6 LDB: Largest compute 1092 load 0.038724 is 13.0% of average load 0.297050 LDB: Average compute 0.010208 is 3.4% of average load 0.297050 LDB: TIME 15624.6 LOAD: AVG 0.29705 MAX 0.324723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15624.6 LOAD: AVG 0.29705 MAX 0.324723 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15624.6 LOAD: AVG 0.29705 MAX 0.312639 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15624.6 LDB: =============== DONE WITH MIGRATION ================ 15624.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42757500 -535.944 -141.11 257.359 -141.11 -501.521 -108.287 257.359 -108.287 -70.8385 GPRESSURE: 42757500 -399.998 -135.29 359.115 -18.1573 -546.458 -71.683 281.877 152.475 -36.1579 PRESSAVG: 42757500 0.806897 -21.5731 -80.779 -21.5731 1.77014 8.68318 -80.779 8.68318 5.77146 GPRESSAVG: 42757500 1.69044 -21.4235 -80.9475 -22.8092 3.98052 7.64554 -82.1872 9.61442 4.0137 TIMING: 42757500 CPU: 15625.4, 0.008377/step Wall: 15625.4, 0.008377/step, 16.8529 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42757500 1947.0537 10423.0185 6871.0156 83.2593 -67445.8586 -777.0808 0.0000 0.0000 21983.6764 -26914.9160 310.6624 -48898.5924 -26742.3948 310.3987 -369.4344 -327.5380 311696.6051 2.7828 3.2282 PRESSURE: 42758000 -178.232 33.5318 -59.4572 33.5318 329.242 -46.9852 -59.4572 -46.9852 168.174 GPRESSURE: 42758000 -62.3027 37.7266 87.0296 -157.776 279.054 17.2573 -306.921 -121.938 258.201 PRESSAVG: 42758000 28.7118 -0.532816 -17.294 -0.532816 14.6035 27.2677 -17.294 27.2677 -2.35459 GPRESSAVG: 42758000 28.4168 -0.653093 -17.0297 -1.87407 15.3118 26.5127 -17.3822 27.7641 0.0533099 TIMING: 42758000 CPU: 15629.6, 0.00834531/step Wall: 15629.6, 0.00834531/step, 16.788 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42758000 1901.7366 10437.9692 6867.5826 84.8184 -67793.7324 -405.8079 0.0000 0.0000 21933.7892 -26973.6443 309.9575 -48907.4335 -26807.9620 311.3900 106.3945 158.3172 312403.4138 13.6536 14.5940 PRESSURE: 42758500 365.436 -130.552 -221.074 -130.552 397.212 54.6403 -221.074 54.6403 -550.883 GPRESSURE: 42758500 396.05 113.866 -44.096 -205.747 462.474 -204.119 -324.968 115.211 -570.123 PRESSAVG: 42758500 -34.0338 -31.216 -33.6547 -31.216 26.3354 -38.6962 -33.6547 -38.6962 -16.999 GPRESSAVG: 42758500 -35.5239 -34.3701 -35.8025 -30.7015 27.7228 -40.4363 -32.5992 -39.827 -16.574 TIMING: 42758500 CPU: 15633.8, 0.00840837/step Wall: 15633.8, 0.00840837/step, 16.9137 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42758500 1912.1081 10322.9204 6826.7671 83.0546 -67751.0481 -475.6361 0.0000 0.0000 21898.1941 -27183.6398 309.4544 -49081.8339 -27002.9689 310.7197 70.5882 96.1334 313154.3358 -8.2324 -8.1250 LDB: ============= START OF LOAD BALANCING ============== 15637.7 LDB: ============== END OF LOAD BALANCING =============== 15637.7 LDB: =============== DONE WITH MIGRATION ================ 15637.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15638 LDB: Largest compute 134 load 0.041039 is 13.9% of average load 0.296076 LDB: Average compute 0.010176 is 3.4% of average load 0.296076 LDB: TIME 15638 LOAD: AVG 0.296076 MAX 0.324761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.01 MB LDB: TIME 15638 LOAD: AVG 0.296076 MAX 0.324761 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: TIME 15638 LOAD: AVG 0.296076 MAX 0.311377 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.01 MB LDB: ============== END OF LOAD BALANCING =============== 15638 LDB: =============== DONE WITH MIGRATION ================ 15638 Info: useSync: 1 useProxySync: 0 PRESSURE: 42759000 -447.359 -8.34403 485.132 -8.34403 -143.195 47.0124 485.132 47.0124 326.845 GPRESSURE: 42759000 -308.169 30.5432 402.981 47.0138 -227.683 172.759 413.236 20.4566 266.2 PRESSAVG: 42759000 -6.7433 28.8828 15.9762 28.8828 43.0661 -2.34751 15.9762 -2.34751 -14.5558 GPRESSAVG: 42759000 -3.75476 28.5743 17.0452 28.5231 46.2721 1.4952 16.8231 -3.03502 -15.4001 TIMING: 42759000 CPU: 15638, 0.0083764/step Wall: 15638, 0.0083764/step, 16.8482 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42759000 1860.4736 10483.9004 6843.4725 82.4145 -67688.5280 -665.9447 0.0000 0.0000 22074.6425 -27009.5692 311.9479 -49084.2117 -26839.4610 310.3024 -87.9028 -89.8839 311542.0575 7.2557 9.0391 PRESSURE: 42759500 -195.037 -182.844 -57.1552 -182.844 99.6193 -551.574 -57.1552 -551.574 -223.247 GPRESSURE: 42759500 -167.641 -91.2055 136.69 26.0077 -22.1715 -671.926 -100.054 -564.516 2.80533 PRESSAVG: 42759500 -4.73695 -31.9955 -35.9133 -31.9955 14.7786 -17.5064 -35.9133 -17.5064 -18.5605 GPRESSAVG: 42759500 -5.28253 -31.4017 -33.1658 -33.8044 14.0656 -19.1691 -39.3026 -17.6854 -19.2931 TIMING: 42759500 CPU: 15642.1, 0.0083739/step Wall: 15642.1, 0.0083739/step, 16.842 hours remaining, 3839.011719 MB of memory in use. ENERGY: 42759500 1924.5361 10275.7503 6838.0481 74.8103 -67566.0039 -740.9578 0.0000 0.0000 22007.8155 -27186.0013 311.0036 -49193.8168 -27010.8893 310.8117 -106.2216 -62.3358 311273.1744 -2.8396 -3.5034 WRITING COORDINATES TO DCD FILE AT STEP 42760000 WRITING COORDINATES TO RESTART FILE AT STEP 42760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42760000 -353.63 28.5931 191.868 28.5931 149.75 263.509 191.868 263.509 -821.724 GPRESSURE: 42760000 -343.946 -58.3 101.173 152.038 -11.0052 408.104 177.402 243.965 -604.753 PRESSAVG: 42760000 -41.7871 -57.2819 -39.6943 -57.2819 15.5915 -59.4121 -39.6943 -59.4121 39.2124 GPRESSAVG: 42760000 -43.4879 -57.1589 -39.4589 -56.7131 16.2361 -58.8539 -39.9951 -58.1783 39.5848 TIMING: 42760000 CPU: 15646.3, 0.00837801/step Wall: 15646.3, 0.00837801/step, 16.8491 hours remaining, 3839.140625 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: 42760000 1864.2754 10336.3984 6817.5219 90.0112 -67711.9332 -812.6310 0.0000 0.0000 21937.4090 -27478.9483 310.0086 -49416.3573 -27297.2843 309.3552 -341.8680 -319.9014 311980.0441 4.3389 4.1110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42760000 LDB: ============= START OF LOAD BALANCING ============== 15651.1 LDB: ============== END OF LOAD BALANCING =============== 15651.1 LDB: =============== DONE WITH MIGRATION ================ 15651.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15651.4 LDB: Largest compute 952 load 0.039537 is 13.3% of average load 0.296497 LDB: Average compute 0.010199 is 3.4% of average load 0.296497 LDB: TIME 15651.4 LOAD: AVG 0.296497 MAX 0.330175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15651.4 LOAD: AVG 0.296497 MAX 0.330175 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15651.4 LOAD: AVG 0.296497 MAX 0.312651 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15651.4 LDB: =============== DONE WITH MIGRATION ================ 15651.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42760500 -114.387 78.9763 -86.7994 78.9763 -122.28 54.7237 -86.7994 54.7237 264.333 GPRESSURE: 42760500 -131.658 121.137 -293.793 115.568 -34.3039 -123.397 -165.537 52.7395 243.58 PRESSAVG: 42760500 -46.0869 20.7899 16.6608 20.7899 83.1881 3.54383 16.6608 3.54383 26.5292 GPRESSAVG: 42760500 -46.847 22.4703 16.8134 19.3613 83.0457 4.09792 13.0479 2.50149 26.9465 TIMING: 42760500 CPU: 15650.6, 0.00845244/step Wall: 15650.6, 0.00845244/step, 16.9976 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42760500 1858.2908 10216.4955 6838.9851 81.9286 -67714.3380 -655.4483 0.0000 0.0000 22056.1232 -27317.9630 311.6862 -49374.0861 -27141.1319 309.2116 9.2219 25.8729 312035.0028 21.2101 21.0484 PRESSURE: 42761000 308.241 358.916 284.239 358.916 -153.896 -44.3127 284.239 -44.3127 -211.741 GPRESSURE: 42761000 107.973 210.296 334.663 272.547 -107.454 -89.3528 346.093 227.324 -28.2161 PRESSAVG: 42761000 -15.0575 -13.2181 4.80206 -13.2181 10.7657 -38.704 4.80206 -38.704 30.1697 GPRESSAVG: 42761000 -13.9679 -13.5183 4.68933 -13.2873 11.9446 -38.1792 7.05551 -36.2279 30.9871 TIMING: 42761000 CPU: 15654.8, 0.00848514/step Wall: 15654.8, 0.00848514/step, 17.0622 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42761000 1857.7492 10419.1240 6858.2348 94.1288 -67783.0863 -654.8398 0.0000 0.0000 21824.7135 -27383.9758 308.4160 -49208.6893 -27215.1463 310.1437 -19.1317 -9.2325 310668.7622 8.6260 9.6546 PRESSURE: 42761500 -40.2931 -196.672 550.041 -196.672 -61.5148 62.0787 550.041 62.0787 309.228 GPRESSURE: 42761500 -9.58593 -141.92 496.23 -121.939 -101.145 2.77756 422.242 106.899 381.459 PRESSAVG: 42761500 1.82335 -69.8191 25.499 -69.8191 16.9207 15.7388 25.499 15.7388 12.5701 GPRESSAVG: 42761500 2.34848 -71.7295 26.9773 -68.9306 15.6444 13.2918 26.1624 16.1043 12.6442 TIMING: 42761500 CPU: 15659, 0.0084981/step Wall: 15659, 0.0084981/step, 17.0871 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42761500 1852.9571 10374.4913 6882.9479 87.0973 -67727.7708 -589.7406 0.0000 0.0000 21919.3820 -27200.6359 309.7539 -49120.0179 -27034.3368 309.9732 69.1401 90.2427 310360.5160 10.4381 10.2124 LDB: ============= START OF LOAD BALANCING ============== 15664.7 LDB: ============== END OF LOAD BALANCING =============== 15664.7 LDB: =============== DONE WITH MIGRATION ================ 15664.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15665 LDB: Largest compute 952 load 0.041269 is 13.9% of average load 0.296411 LDB: Average compute 0.010182 is 3.4% of average load 0.296411 LDB: TIME 15665 LOAD: AVG 0.296411 MAX 0.315674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15665 LOAD: AVG 0.296411 MAX 0.315674 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15665 LOAD: AVG 0.296411 MAX 0.312205 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15665 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15665 PRESSURE: 42762000 -263.437 255.713 -93.4363 255.713 60.4952 -487.692 -93.4363 -487.692 180.522 GPRESSURE: 42762000 -333.4 256.755 10.8725 -14.3141 64.8392 -355.939 -106.675 -471.674 238.123 PRESSAVG: 42762000 -27.5072 -8.1922 29.0253 -8.1922 -14.8971 26.8521 29.0253 26.8521 6.32396 GPRESSAVG: 42762000 -26.5593 -6.85477 27.4549 -9.38445 -15.2944 28.809 27.6884 26.5189 5.81498 TIMING: 42762000 CPU: 15663.3, 0.00848109/step Wall: 15663.3, 0.00848109/step, 17.0517 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42762000 1849.1075 10354.6556 6831.0191 82.9715 -67454.2205 -693.7447 0.0000 0.0000 21851.0501 -27179.1614 308.7882 -49030.2115 -27013.1290 310.0883 -7.4733 -10.1462 311959.3488 -12.0268 -12.0129 PRESSURE: 42762500 216.566 -30.6883 269.149 -30.6883 656.584 176.051 269.149 176.051 164.719 GPRESSURE: 42762500 177.086 -92.3989 193.82 -186.829 688.669 254.567 194.027 128.85 219.659 PRESSAVG: 42762500 -32.3882 -5.04451 39.1444 -5.04451 17.2443 -34.9219 39.1444 -34.9219 -19.494 GPRESSAVG: 42762500 -33.239 -6.67668 38.9548 -4.5189 16.8191 -35.6863 36.8502 -35.9145 -19.0282 TIMING: 42762500 CPU: 15667.5, 0.00844412/step Wall: 15667.5, 0.00844412/step, 16.9762 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42762500 1880.5036 10311.7257 6876.0122 81.3224 -67869.3831 -504.7547 0.0000 0.0000 21997.8807 -27226.6931 310.8632 -49224.5738 -27062.0388 309.7784 345.9560 361.8045 311589.5616 -11.5460 -11.8160 PRESSURE: 42763000 -80.0713 -183.66 -29.9253 -183.66 -553.79 88.5458 -29.9253 88.5458 -68.2357 GPRESSURE: 42763000 160.848 -234.604 -36.7361 -261.712 -603.663 2.92664 -92.8952 -30.2524 -97.3806 PRESSAVG: 42763000 12.7471 -33.284 29.1511 -33.284 6.33008 -1.99122 29.1511 -1.99122 -18.7095 GPRESSAVG: 42763000 13.1607 -30.0997 31.323 -33.7613 6.01012 0.984066 29.0985 -3.19899 -18.1833 TIMING: 42763000 CPU: 15671.7, 0.00838484/step Wall: 15671.7, 0.00838483/step, 16.8558 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42763000 1880.6454 10346.9405 6876.2103 85.7985 -67725.6137 -600.4056 0.0000 0.0000 21813.5741 -27322.8504 308.2586 -49136.4245 -27145.2988 309.8512 -234.0324 -180.0651 312585.6016 0.1225 0.3291 PRESSURE: 42763500 282.635 58.8488 254.435 58.8488 -491.046 14.0294 254.435 14.0294 -424.368 GPRESSURE: 42763500 308.531 -79.9562 -5.84385 127.533 -445.721 -19.0362 230.659 55.5908 -438.349 PRESSAVG: 42763500 -18.1473 -50.8624 29.5905 -50.8624 17.3409 30.8376 29.5905 30.8376 -7.00723 GPRESSAVG: 42763500 -18.4485 -51.514 29.7265 -49.6931 17.3093 30.9999 28.1421 31.6949 -7.05109 TIMING: 42763500 CPU: 15675.9, 0.00843469/step Wall: 15675.9, 0.00843469/step, 16.9549 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42763500 1904.8813 10520.4679 6895.3883 84.0043 -67841.7945 -558.0331 0.0000 0.0000 21809.6897 -27185.3962 308.2037 -48995.0859 -27025.0465 309.4353 -210.9265 -191.8464 311918.4104 -2.6045 -2.7301 LDB: ============= START OF LOAD BALANCING ============== 15678.2 LDB: ============== END OF LOAD BALANCING =============== 15678.2 LDB: =============== DONE WITH MIGRATION ================ 15678.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15678.5 LDB: Largest compute 2945 load 0.039457 is 13.4% of average load 0.295147 LDB: Average compute 0.010176 is 3.4% of average load 0.295147 LDB: TIME 15678.5 LOAD: AVG 0.295147 MAX 0.329823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15678.5 LOAD: AVG 0.295147 MAX 0.329823 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15678.5 LOAD: AVG 0.295147 MAX 0.311244 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15678.5 LDB: =============== DONE WITH MIGRATION ================ 15678.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42764000 231.465 290.801 157.695 290.801 562.97 151.637 157.695 151.637 83.1642 GPRESSURE: 42764000 309.655 221.379 214.735 321.74 444.714 -39.8297 -127.737 182.592 114.605 PRESSAVG: 42764000 -8.65547 -16.9358 -15.5826 -16.9358 90.0215 7.58075 -15.5826 7.58075 1.64736 GPRESSAVG: 42764000 -7.47732 -18.6565 -14.5523 -15.9149 91.2209 9.33669 -15.7605 4.99183 2.55415 TIMING: 42764000 CPU: 15680.2, 0.00849382/step Wall: 15680.2, 0.00849382/step, 17.0726 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42764000 1808.2810 10345.0960 6874.3197 90.8526 -67866.0145 -424.1089 0.0000 0.0000 21851.7084 -27319.8658 308.7975 -49171.5742 -27148.7848 310.1227 292.5331 289.6579 313063.6319 27.6711 28.7659 PRESSURE: 42764500 -789.949 -285.23 -129.912 -285.23 -187.086 280.452 -129.912 280.452 -330.581 GPRESSURE: 42764500 -764.87 -293.113 -130.371 -229.947 -165.784 344.352 -255.821 176.535 -319.668 PRESSAVG: 42764500 -73.7535 -32.0525 -16.8007 -32.0525 56.6899 53.3244 -16.8007 53.3244 33.5978 GPRESSAVG: 42764500 -71.5216 -31.7771 -17.433 -32.8462 55.7385 53.6849 -15.007 53.456 32.535 TIMING: 42764500 CPU: 15684.4, 0.00837699/step Wall: 15684.4, 0.00837699/step, 16.8366 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42764500 1883.4155 10372.6493 6950.8084 87.6120 -67706.9211 -679.1604 0.0000 0.0000 21956.0151 -27135.5813 310.2715 -49091.5964 -26961.6424 310.8863 -435.8719 -416.7740 311825.4514 5.5114 5.5840 WRITING COORDINATES TO DCD FILE AT STEP 42765000 WRITING COORDINATES TO RESTART FILE AT STEP 42765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42765000 -369.61 -83.9358 2.53065 -83.9358 244.572 219.023 2.53065 219.023 105.944 GPRESSURE: 42765000 -83.1002 -80.0041 164.722 -266.731 122.297 431.725 131.187 345.046 86.2243 PRESSAVG: 42765000 -1.9289 -22.9564 -4.67397 -22.9564 74.3636 -14.9552 -4.67397 -14.9552 12.561 GPRESSAVG: 42765000 -3.253 -22.4945 -5.47168 -23.0203 73.69 -13.8402 -4.27157 -15.0002 10.3045 TIMING: 42765000 CPU: 15688.5, 0.0083807/step Wall: 15688.5, 0.0083807/step, 16.8429 hours remaining, 3839.140625 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: 42765000 1888.3109 10276.1108 6909.3793 93.4247 -67731.2412 -531.8578 0.0000 0.0000 21886.7412 -27209.1320 309.2926 -49095.8732 -27040.3082 311.0266 -6.3648 41.8069 311537.1613 28.3319 26.9138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42765000 LDB: ============= START OF LOAD BALANCING ============== 15691.6 LDB: ============== END OF LOAD BALANCING =============== 15691.6 LDB: =============== DONE WITH MIGRATION ================ 15691.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15692 LDB: Largest compute 2945 load 0.039776 is 13.5% of average load 0.295142 LDB: Average compute 0.010170 is 3.4% of average load 0.295142 LDB: TIME 15692 LOAD: AVG 0.295142 MAX 0.322236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15692 LOAD: AVG 0.295142 MAX 0.322236 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15692 LOAD: AVG 0.295142 MAX 0.311313 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15692 LDB: =============== DONE WITH MIGRATION ================ 15692 Info: useSync: 1 useProxySync: 0 PRESSURE: 42765500 -255.654 -440.879 -126.169 -440.879 136.664 273.183 -126.169 273.183 -376.169 GPRESSURE: 42765500 -132.599 -538.35 -100.373 -304.139 22.54 198.903 33.1716 295.529 -276.154 PRESSAVG: 42765500 -27.9096 -61.1428 50.0661 -61.1428 44.6515 -13.6529 50.0661 -13.6529 9.19884 GPRESSAVG: 42765500 -28.3658 -62.1488 50.9001 -59.5971 45.4638 -14.9036 48.3256 -15.9638 9.2949 TIMING: 42765500 CPU: 15692.8, 0.00843345/step Wall: 15692.8, 0.00843345/step, 16.9477 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42765500 1852.6904 10499.0679 6849.8066 90.2201 -67832.9800 -583.8238 0.0000 0.0000 21802.2666 -27322.7523 308.0988 -49125.0189 -27158.3342 309.5080 -165.0531 -128.7375 311558.6489 8.6469 8.7977 PRESSURE: 42766000 -54.9868 344.135 363.752 344.135 266.853 -259.139 363.752 -259.139 213.937 GPRESSURE: 42766000 101.979 494.806 356.043 144.327 276.038 -416.95 346.345 -208.054 185.712 PRESSAVG: 42766000 -14.2609 -60.1792 -4.04546 -60.1792 49.2367 -4.34578 -4.04546 -4.34578 -3.97017 GPRESSAVG: 42766000 -14.933 -57.2346 -3.40355 -60.4521 50.9412 -3.52055 -3.27845 -5.40003 -3.14818 TIMING: 42766000 CPU: 15697, 0.0084095/step Wall: 15697, 0.0084095/step, 16.8984 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42766000 1868.6827 10460.5793 6891.2491 80.6862 -68098.3300 -488.9992 0.0000 0.0000 21911.3556 -27374.7763 309.6404 -49286.1319 -27200.0777 310.3004 141.9343 187.9096 310464.8476 10.3352 10.9533 PRESSURE: 42766500 -228.178 -151.848 251.451 -151.848 -108.461 -366.666 251.451 -366.666 -167.229 GPRESSURE: 42766500 -322.765 -232.745 213.487 -67.4598 88.2152 -182.808 196.425 -300.349 -208.047 PRESSAVG: 42766500 42.0993 -30.824 24.1746 -30.824 -37.7785 -5.40338 24.1746 -5.40338 5.511 GPRESSAVG: 42766500 43.0192 -32.5765 25.3243 -29.4231 -37.2751 -5.15157 24.7721 -4.00892 6.15056 TIMING: 42766500 CPU: 15701.2, 0.00841047/step Wall: 15701.2, 0.00841047/step, 16.8992 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42766500 1897.8756 10398.6250 6909.7553 83.0182 -67828.6722 -547.3584 0.0000 0.0000 22007.1798 -27079.5766 310.9946 -49086.7564 -26899.6241 311.2082 -167.9558 -147.5323 311205.4838 3.2773 3.9649 LDB: ============= START OF LOAD BALANCING ============== 15705.1 LDB: ============== END OF LOAD BALANCING =============== 15705.1 LDB: =============== DONE WITH MIGRATION ================ 15705.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15705.4 LDB: Largest compute 952 load 0.043595 is 14.8% of average load 0.295493 LDB: Average compute 0.010182 is 3.4% of average load 0.295493 LDB: TIME 15705.4 LOAD: AVG 0.295493 MAX 0.319901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15705.4 LOAD: AVG 0.295493 MAX 0.319901 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15705.4 LOAD: AVG 0.295493 MAX 0.311521 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15705.4 LDB: =============== DONE WITH MIGRATION ================ 15705.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42767000 22.8859 -93.823 -353.194 -93.823 -272.514 -154.199 -353.194 -154.199 149.052 GPRESSURE: 42767000 -22.7426 2.19665 -165.299 44.3971 -131.896 -57.4639 -476.892 -269.751 117.039 PRESSAVG: 42767000 41.6046 -16.07 -68.2839 -16.07 -21.6112 -93.3585 -68.2839 -93.3585 15.6217 GPRESSAVG: 42767000 40.2797 -14.8622 -67.0373 -16.6088 -21.5155 -94.2931 -68.323 -92.7943 14.8359 TIMING: 42767000 CPU: 15705.4, 0.00843964/step Wall: 15705.4, 0.00843964/step, 16.9566 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42767000 1877.5637 10327.5649 6861.9749 87.5040 -67758.0537 -584.3135 0.0000 0.0000 21948.3685 -27239.3912 310.1635 -49187.7597 -27067.3122 310.4433 -33.5255 -12.5333 311592.4909 11.8717 11.2000 PRESSURE: 42767500 -249.958 127.313 -201.707 127.313 562.476 416.765 -201.707 416.765 39.2751 GPRESSURE: 42767500 -100.802 88.4691 -242.324 102.373 613.215 438.504 -78.7816 277.17 -9.6688 PRESSAVG: 42767500 -21.8522 -13.6304 -41.9191 -13.6304 75.6261 -39.1939 -41.9191 -39.1939 -6.1591 GPRESSAVG: 42767500 -21.4459 -15.3185 -42.4165 -14.7337 72.9255 -40.3274 -42.1459 -38.4286 -4.9435 TIMING: 42767500 CPU: 15709.6, 0.00837741/step Wall: 15709.6, 0.00837741/step, 16.8305 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42767500 1857.9084 10288.7634 6799.1925 84.0723 -67863.4414 -445.6608 0.0000 0.0000 22083.7940 -27195.3717 312.0772 -49279.1656 -27024.8691 310.9026 117.2643 167.5812 311108.6218 15.8716 15.5120 PRESSURE: 42768000 640.393 307.018 -45.5695 307.018 23.9483 -117.03 -45.5695 -117.03 -442.475 GPRESSURE: 42768000 422.397 207.161 -22.2456 149.161 204.913 33.9696 -122.03 -199.243 -336.225 PRESSAVG: 42768000 -0.0630749 -17.4576 -86.4156 -17.4576 73.8177 -12.9961 -86.4156 -12.9961 -12.8876 GPRESSAVG: 42768000 -1.52102 -19.534 -88.4003 -16.2431 74.9293 -12.7729 -89.3237 -13.8421 -11.5884 TIMING: 42768000 CPU: 15713.8, 0.00848092/step Wall: 15713.8, 0.00848092/step, 17.0372 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42768000 1774.6510 10370.4373 6860.3605 79.5790 -67715.1606 -603.1623 0.0000 0.0000 22060.7780 -27172.5172 311.7520 -49233.2952 -26998.7283 309.7634 73.9555 97.0283 311885.6441 20.2890 20.6066 LDB: ============= START OF LOAD BALANCING ============== 15718.6 LDB: ============== END OF LOAD BALANCING =============== 15718.6 LDB: =============== DONE WITH MIGRATION ================ 15718.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15718.9 LDB: Largest compute 952 load 0.039335 is 13.3% of average load 0.295588 LDB: Average compute 0.010198 is 3.5% of average load 0.295588 LDB: TIME 15718.9 LOAD: AVG 0.295588 MAX 0.320179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15718.9 LOAD: AVG 0.295588 MAX 0.320179 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15718.9 LOAD: AVG 0.295588 MAX 0.311658 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15718.9 LDB: =============== DONE WITH MIGRATION ================ 15718.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42768500 -499.059 -257.122 207.104 -257.122 -39.224 246.61 207.104 246.61 -383.431 GPRESSURE: 42768500 -433.985 -81.6427 189.488 -41.4849 32.7573 158.027 111.826 216.842 -460.964 PRESSAVG: 42768500 -8.55151 -31.5999 -47.0961 -31.5999 -26.7617 -51.8423 -47.0961 -51.8423 -19.2925 GPRESSAVG: 42768500 -7.71373 -31.7606 -46.962 -32.8031 -25.7731 -51.2047 -45.7672 -54.2274 -19.702 TIMING: 42768500 CPU: 15718, 0.00845859/step Wall: 15718, 0.00845859/step, 16.9912 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42768500 1820.1725 10377.0881 6902.0765 83.3593 -67748.7408 -576.5046 0.0000 0.0000 21944.8920 -27197.6568 310.1144 -49142.5488 -27023.2597 309.8920 -307.2380 -287.3972 313157.4805 -18.2019 -17.7296 PRESSURE: 42769000 348.645 -281.639 142.078 -281.639 141.096 520.964 142.078 520.964 -387.807 GPRESSURE: 42769000 301.228 -209.743 94.3486 -136.066 96.8068 579.872 287.885 520.432 -262.709 PRESSAVG: 42769000 -42.2023 -89.2858 -61.4864 -89.2858 2.12202 -4.19502 -61.4864 -4.19502 4.36957 GPRESSAVG: 42769000 -42.3446 -91.4253 -62.4845 -90.7269 2.2894 -3.64033 -62.1341 -2.10272 5.65935 TIMING: 42769000 CPU: 15722.3, 0.00847694/step Wall: 15722.3, 0.00847694/step, 17.0269 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42769000 1833.7143 10458.3871 6893.1263 88.0373 -68128.3367 -463.7770 0.0000 0.0000 22055.1964 -27263.6523 311.6731 -49318.8487 -27102.9299 310.2611 33.9776 45.1086 311390.3899 -11.9036 -11.4653 PRESSURE: 42769500 -447.212 -154.353 -27.4756 -154.353 25.4055 266.874 -27.4756 266.874 -371.178 GPRESSURE: 42769500 -287.301 -83.2903 28.66 -133.434 -105.268 307.574 -107.51 258.038 -328.212 PRESSAVG: 42769500 -78.8157 -15.8173 -101.469 -15.8173 49.3077 52.5637 -101.469 52.5637 -1.7279 GPRESSAVG: 42769500 -78.6408 -16.2312 -101.665 -16.2275 50.2496 51.4522 -103.12 50.6465 -2.91139 TIMING: 42769500 CPU: 15726.5, 0.00842565/step Wall: 15726.5, 0.00842565/step, 16.9227 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42769500 1897.7053 10389.7697 6962.0122 80.5031 -67657.4503 -657.4840 0.0000 0.0000 21899.5037 -27085.4404 309.4729 -48984.9441 -26913.7503 310.8939 -264.3282 -240.2603 310995.6156 -10.4120 -10.4342 LDB: ============= START OF LOAD BALANCING ============== 15732.1 LDB: ============== END OF LOAD BALANCING =============== 15732.1 LDB: =============== DONE WITH MIGRATION ================ 15732.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15732.4 LDB: Largest compute 952 load 0.041161 is 14.0% of average load 0.294011 LDB: Average compute 0.010142 is 3.4% of average load 0.294011 LDB: TIME 15732.4 LOAD: AVG 0.294011 MAX 0.323665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15732.4 LOAD: AVG 0.294011 MAX 0.323665 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15732.4 LOAD: AVG 0.294011 MAX 0.31005 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15732.4 LDB: =============== DONE WITH MIGRATION ================ 15732.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42770000 WRITING COORDINATES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42770000 102.492 -1.69626 -296.854 -1.69626 -309.952 -191.745 -296.854 -191.745 -386.52 GPRESSURE: 42770000 -11.6914 25.5033 -315.302 -34.0446 -366.82 -24.1608 -69.3723 -240.249 -204.583 PRESSAVG: 42770000 34.2543 -7.80012 -35.2797 -7.80012 30.3202 26.0202 -35.2797 26.0202 -0.774862 GPRESSAVG: 42770000 34.9337 -5.07689 -34.8833 -9.29551 32.4801 28.0918 -34.7673 26.82 -1.20093 TIMING: 42770000 CPU: 15730.7, 0.00842958/step Wall: 15730.7, 0.00842958/step, 16.9294 hours remaining, 3839.140625 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: 42770000 1857.0230 10426.6907 6879.1201 68.6341 -67348.0871 -744.5386 0.0000 0.0000 22071.2528 -26789.9050 311.9000 -48861.1578 -26614.3082 311.5337 -197.9934 -194.3647 313126.1116 21.2666 22.0710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42770000 PRESSURE: 42770500 -420.173 99.3647 -21.9285 99.3647 -102.487 -15.1989 -21.9285 -15.1989 -347.004 GPRESSURE: 42770500 -438.93 207.491 -175.081 101.864 -140.994 121.955 250.59 21.0114 -277.193 PRESSAVG: 42770500 -35.5726 -5.32494 -1.57044 -5.32494 7.31751 -15.2416 -1.57044 -15.2416 -39.0585 GPRESSAVG: 42770500 -35.3585 -7.13161 -0.989558 -5.05908 8.37595 -15.5145 -1.17438 -14.5801 -39.1742 TIMING: 42770500 CPU: 15735, 0.00849695/step Wall: 15735, 0.00849695/step, 17.0635 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42770500 1851.7826 10412.1855 6929.4431 91.4090 -67424.3819 -754.0572 0.0000 0.0000 21950.4951 -26943.1238 310.1935 -48893.6189 -26769.0455 311.8161 -289.8879 -285.7055 312409.8513 -22.4378 -22.0522 PRESSURE: 42771000 -930.576 -305.036 208.051 -305.036 -750.526 25.8879 208.051 25.8879 642.713 GPRESSURE: 42771000 -775.891 -382.586 298.291 -274.316 -585.709 59.7033 42.0975 13.3173 478.687 PRESSAVG: 42771000 -14.9284 34.8461 52.3937 34.8461 50.3384 -41.2639 52.3937 -41.2639 5.87858 GPRESSAVG: 42771000 -15.5812 34.6323 51.1682 33.7337 51.2606 -40.7311 50.9674 -41.2212 4.61368 TIMING: 42771000 CPU: 15739.1, 0.00834077/step Wall: 15739.1, 0.00834077/step, 16.7487 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42771000 1934.3325 10384.6972 6899.9455 88.3215 -67627.1129 -699.1451 0.0000 0.0000 22246.5807 -26772.3807 314.3777 -49018.9614 -26596.5313 312.3545 -346.1296 -294.3046 310940.1130 13.7629 13.4310 PRESSURE: 42771500 -626.686 102.869 -246.57 102.869 -672.311 468.376 -246.57 468.376 168.035 GPRESSURE: 42771500 -532.774 40.5792 -284.903 29.8052 -796.612 461.153 -143.298 378.244 228.91 PRESSAVG: 42771500 28.6753 -83.6904 1.88924 -83.6904 -3.75705 -39.1587 1.88924 -39.1587 13.9285 GPRESSAVG: 42771500 27.9705 -84.1944 1.58218 -85.2039 -5.62059 -40.0462 1.18481 -40.117 16.0845 TIMING: 42771500 CPU: 15743.3, 0.00836513/step Wall: 15743.3, 0.00836513/step, 16.7965 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42771500 1840.2383 10408.1067 6907.8007 74.9860 -67730.2338 -697.7912 0.0000 0.0000 22056.4631 -27140.4302 311.6910 -49196.8933 -26963.4114 311.7637 -376.9874 -366.8252 311225.5685 12.9489 12.8114 LDB: ============= START OF LOAD BALANCING ============== 15745.5 LDB: ============== END OF LOAD BALANCING =============== 15745.5 LDB: =============== DONE WITH MIGRATION ================ 15745.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15745.9 LDB: Largest compute 952 load 0.042057 is 14.2% of average load 0.296565 LDB: Average compute 0.010203 is 3.4% of average load 0.296565 LDB: TIME 15745.9 LOAD: AVG 0.296565 MAX 0.320408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15745.9 LOAD: AVG 0.296565 MAX 0.320408 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15745.9 LOAD: AVG 0.296565 MAX 0.312205 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15745.9 LDB: =============== DONE WITH MIGRATION ================ 15745.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42772000 378.385 8.98272 -124.865 8.98272 -264.305 61.0538 -124.865 61.0538 -120.856 GPRESSURE: 42772000 135.885 -30.2232 -243.053 90.058 -130.48 115.825 -159.836 129.422 38.0254 PRESSAVG: 42772000 -30.0063 -59.8075 -18.8671 -59.8075 -3.7511 40.4942 -18.8671 40.4942 28.642 GPRESSAVG: 42772000 -30.8052 -60.6254 -18.3089 -57.8096 -2.72445 40.4338 -17.8455 42.7359 27.6506 TIMING: 42772000 CPU: 15747.5, 0.0084126/step Wall: 15747.5, 0.0084126/step, 16.8906 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42772000 1783.5051 10350.7707 6900.6105 71.0984 -67756.0276 -608.9962 0.0000 0.0000 22057.0561 -27201.9830 311.6994 -49259.0391 -27026.0419 311.2390 -2.2587 14.4769 312025.0090 -1.7051 -1.9597 PRESSURE: 42772500 -116.458 0.389764 -16.7192 0.389764 -124.072 -438.314 -16.7192 -438.314 -616.163 GPRESSURE: 42772500 -110.522 89.4267 -185.308 2.80811 -206.778 -457.686 -150.712 -484.03 -447.577 PRESSAVG: 42772500 0.00988702 12.3281 -7.88548 12.3281 -24.2581 -2.81191 -7.88548 -2.81191 4.58137 GPRESSAVG: 42772500 1.51843 13.9109 -7.59088 8.91153 -24.3525 -2.90216 -8.48293 -2.27113 5.58634 TIMING: 42772500 CPU: 15751.7, 0.00837006/step Wall: 15751.7, 0.00837006/step, 16.8041 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42772500 1804.3563 10320.7475 6906.1601 98.2947 -67498.2981 -634.2508 0.0000 0.0000 21921.3112 -27081.6790 309.7811 -49002.9902 -26907.9100 310.6071 -285.5645 -254.9590 312252.1993 -6.5556 -5.7492 PRESSURE: 42773000 236.243 190.85 585.202 190.85 324.002 325.957 585.202 325.957 -341.709 GPRESSURE: 42773000 229.519 58.1795 479.286 184.634 265.08 443.899 532.69 105.975 -301.968 PRESSAVG: 42773000 -65.5222 -6.21345 2.55813 -6.21345 67.6236 -19.084 2.55813 -19.084 4.88661 GPRESSAVG: 42773000 -65.9322 -7.22925 2.78883 -5.47963 70.6143 -19.6608 3.54837 -19.9861 3.53906 TIMING: 42773000 CPU: 15755.9, 0.00837933/step Wall: 15755.9, 0.00837933/step, 16.8215 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42773000 1892.5485 10241.7633 6900.0686 75.6611 -67813.5708 -524.0585 0.0000 0.0000 21853.9422 -27373.6456 308.8291 -49227.5878 -27206.4029 311.0343 72.8452 64.2104 310941.8554 2.3294 2.7404 LDB: ============= START OF LOAD BALANCING ============== 15759 LDB: ============== END OF LOAD BALANCING =============== 15759 LDB: =============== DONE WITH MIGRATION ================ 15759 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15759.3 LDB: Largest compute 952 load 0.042778 is 14.4% of average load 0.297168 LDB: Average compute 0.010224 is 3.4% of average load 0.297168 LDB: TIME 15759.3 LOAD: AVG 0.297168 MAX 0.318937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15759.3 LOAD: AVG 0.297168 MAX 0.318937 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15759.3 LOAD: AVG 0.297168 MAX 0.3132 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15759.3 LDB: =============== DONE WITH MIGRATION ================ 15759.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42773500 889.553 -63.09 84.7468 -63.09 87.2212 -100.566 84.7468 -100.566 -251.668 GPRESSURE: 42773500 730.264 211.103 -64.8273 -154.765 211.191 -275.341 49.7623 114.605 -135.545 PRESSAVG: 42773500 21.1374 52.3697 -36.0598 52.3697 -25.9299 -7.29913 -36.0598 -7.29913 -3.32425 GPRESSAVG: 42773500 21.1855 55.117 -35.0897 53.857 -26.2706 -7.67372 -37.9005 -7.14336 -3.36531 TIMING: 42773500 CPU: 15760.1, 0.00841091/step Wall: 15760.1, 0.00841091/step, 16.8837 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42773500 1868.7949 10495.2737 6872.8556 94.2516 -67686.0334 -675.9699 0.0000 0.0000 21660.9423 -27369.8852 306.1017 -49030.8275 -27203.8435 308.3286 241.7020 268.6370 311069.7975 -2.7056 -2.8168 PRESSURE: 42774000 24.1705 143.79 142.404 143.79 -157.189 82.7082 142.404 82.7082 -103.715 GPRESSURE: 42774000 11.853 -29.4883 145.495 140.832 42.3642 24.6684 -147.768 22.8489 -195.084 PRESSAVG: 42774000 22.77 -14.9292 52.9676 -14.9292 -62.027 11.9008 52.9676 11.9008 -28.4232 GPRESSAVG: 42774000 24.5676 -17.6654 51.2993 -16.1428 -63.0542 13.1242 51.5855 9.93321 -28.4464 TIMING: 42774000 CPU: 15764.3, 0.00830478/step Wall: 15764.3, 0.00830478/step, 16.6695 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42774000 1893.5409 10299.4890 6864.4880 77.6577 -67775.7531 -585.0617 0.0000 0.0000 21990.2871 -27235.3521 310.7559 -49225.6392 -27060.7528 309.8744 -78.9110 -46.9557 310860.0076 -22.5601 -22.3110 PRESSURE: 42774500 -60.1226 120.321 -26.8841 120.321 -599.681 90.4802 -26.8841 90.4802 496.011 GPRESSURE: 42774500 169.505 -112.456 -158.734 80.4681 -512.885 -66.7459 -128.851 -56.0875 301.665 PRESSAVG: 42774500 -6.13569 -63.9077 -57.5056 -63.9077 -59.5332 -27.2024 -57.5056 -27.2024 17.6899 GPRESSAVG: 42774500 -2.38104 -63.0357 -56.984 -65.0864 -59.8545 -28.4603 -56.5639 -27.3493 17.6528 TIMING: 42774500 CPU: 15768.4, 0.00834622/step Wall: 15768.4, 0.00834622/step, 16.7516 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42774500 1859.8659 10461.1764 6887.0701 87.2711 -67533.8711 -686.0144 0.0000 0.0000 21863.6968 -27060.8052 308.9669 -48924.5020 -26896.4078 310.2804 -54.5975 -13.9051 312280.4922 -15.9930 -14.8609 LDB: ============= START OF LOAD BALANCING ============== 15772.3 LDB: ============== END OF LOAD BALANCING =============== 15772.3 LDB: =============== DONE WITH MIGRATION ================ 15772.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15772.7 LDB: Largest compute 952 load 0.043146 is 14.6% of average load 0.295770 LDB: Average compute 0.010185 is 3.4% of average load 0.295770 LDB: TIME 15772.7 LOAD: AVG 0.29577 MAX 0.31851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15772.7 LOAD: AVG 0.29577 MAX 0.31851 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15772.7 LOAD: AVG 0.29577 MAX 0.311448 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15772.7 LDB: =============== DONE WITH MIGRATION ================ 15772.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42775000 WRITING COORDINATES TO RESTART FILE AT STEP 42775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42775000 408.855 89.4097 16.7942 89.4097 830.59 -273.113 16.7942 -273.113 672.308 GPRESSURE: 42775000 455.327 121.498 87.5761 -151.408 804.678 -410.906 -75.6015 -483.117 679.125 PRESSAVG: 42775000 14.8617 15.5708 -63.3717 15.5708 5.5395 -61.7367 -63.3717 -61.7367 11.6244 GPRESSAVG: 42775000 14.6368 18.6727 -61.6978 14.075 7.29443 -60.2391 -63.9086 -60.1833 12.0387 TIMING: 42775000 CPU: 15772.6, 0.00843327/step Wall: 15772.6, 0.00843327/step, 16.9251 hours remaining, 3839.140625 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: 42775000 1832.2676 10260.1586 6869.7957 77.4133 -67752.4177 -448.9430 0.0000 0.0000 22092.9713 -27068.7543 312.2069 -49161.7255 -26899.1686 310.5246 637.2507 646.3767 310592.9967 10.6752 11.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42775000 PRESSURE: 42775500 256.068 129.284 -153.224 129.284 -148.633 54.8346 -153.224 54.8346 515.82 GPRESSURE: 42775500 279.876 74.6528 -181.928 87.778 -13.5453 255.107 -54.8352 29.4128 437.992 PRESSAVG: 42775500 19.5581 -1.53005 3.86745 -1.53005 -56.4417 26.2635 3.86745 26.2635 14.6968 GPRESSAVG: 42775500 17.8939 -2.34424 0.093023 -1.62881 -58.1021 27.4841 5.1922 24.7906 16.3658 TIMING: 42775500 CPU: 15776.9, 0.00842554/step Wall: 15776.9, 0.00842554/step, 16.9084 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42775500 1815.9205 10457.9411 6827.5402 79.3877 -67557.8958 -645.2150 0.0000 0.0000 21932.2092 -27090.1121 309.9351 -49022.3212 -26921.9038 310.9518 207.7516 234.7744 311843.5714 -7.3956 -7.9475 PRESSURE: 42776000 355.972 -180.677 -122.846 -180.677 -344.171 -55.9402 -122.846 -55.9402 834.409 GPRESSURE: 42776000 288.132 -92.0403 -105.419 70.2554 -203.949 -154.912 -173.412 -106.92 850.532 PRESSAVG: 42776000 52.2784 -10.5481 26.2386 -10.5481 -35.2333 63.4775 26.2386 63.4775 16.3649 GPRESSAVG: 42776000 52.7107 -8.923 26.5514 -11.3311 -34.1221 63.8099 25.4382 63.3577 17.2988 TIMING: 42776000 CPU: 15781.1, 0.00845931/step Wall: 15781.1, 0.00845931/step, 16.975 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42776000 1846.8810 10326.3866 6880.9617 88.9071 -67774.2883 -719.3916 0.0000 0.0000 22170.4039 -27180.1397 313.3012 -49350.5436 -26997.2878 310.8533 282.0699 311.5714 310447.1990 11.1367 11.9625 LDB: ============= START OF LOAD BALANCING ============== 15785.8 LDB: ============== END OF LOAD BALANCING =============== 15785.8 LDB: =============== DONE WITH MIGRATION ================ 15785.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15786.2 LDB: Largest compute 952 load 0.042404 is 14.2% of average load 0.297946 LDB: Average compute 0.010248 is 3.4% of average load 0.297946 LDB: TIME 15786.2 LOAD: AVG 0.297946 MAX 0.317525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15786.2 LOAD: AVG 0.297946 MAX 0.317525 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15786.2 LOAD: AVG 0.297946 MAX 0.314233 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15786.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15786.2 PRESSURE: 42776500 49.6241 39.1474 165.742 39.1474 -661.741 -171.58 165.742 -171.58 321.565 GPRESSURE: 42776500 78.1887 -24.2633 322.218 -13.3609 -677.502 -253.7 -34.3343 -461.888 336.146 PRESSAVG: 42776500 74.0795 -2.17945 -4.38907 -2.17945 -58.1941 4.94414 -4.38907 4.94414 18.9644 GPRESSAVG: 42776500 77.307 -2.96283 -6.00279 -3.3098 -56.7731 4.19749 -5.22041 2.88349 17.9913 TIMING: 42776500 CPU: 15785.3, 0.00843198/step Wall: 15785.3, 0.00843198/step, 16.919 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42776500 1880.4340 10472.9092 6858.5973 77.3305 -68015.1900 -378.6469 0.0000 0.0000 21909.1133 -27195.4526 309.6087 -49104.5658 -27031.3074 310.3658 -96.8507 -87.7224 311951.3075 11.6166 12.8417 PRESSURE: 42777000 0.0937305 123.601 385.632 123.601 -475.775 295.91 385.632 295.91 139.542 GPRESSURE: 42777000 112.256 113.104 329.242 -66.8371 -423.045 461.157 336.187 226.74 65.3347 PRESSAVG: 42777000 -37.3985 7.68606 30.6855 7.68606 -3.09932 40.4502 30.6855 40.4502 17.5339 GPRESSAVG: 42777000 -38.7926 7.61536 30.642 9.32675 -3.69716 40.3363 29.7649 40.0118 18.9191 TIMING: 42777000 CPU: 15789.5, 0.00830313/step Wall: 15789.5, 0.00830313/step, 16.6593 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42777000 1848.2443 10336.2087 6855.2531 96.2553 -67808.7036 -570.1385 0.0000 0.0000 21869.3216 -27373.5589 309.0464 -49242.8806 -27201.2379 309.4230 -112.0463 -81.8181 311522.7968 -7.6546 -7.8569 PRESSURE: 42777500 89.5261 -20.2083 -172.734 -20.2083 201.647 759.165 -172.734 759.165 520.549 GPRESSURE: 42777500 46.5902 161.669 -173.098 -81.6668 251.501 803.06 -394.312 415.192 500.979 PRESSAVG: 42777500 19.0892 6.84358 21.0304 6.84358 -55.082 33.0908 21.0304 33.0908 -0.651641 GPRESSAVG: 42777500 19.1946 7.21678 20.1507 8.98845 -56.9228 34.8213 20.1014 31.9869 1.20373 TIMING: 42777500 CPU: 15793.6, 0.00838557/step Wall: 15793.6, 0.00838557/step, 16.8236 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42777500 1857.8084 10465.9933 6871.1761 80.8687 -67634.7737 -834.4195 0.0000 0.0000 21968.4912 -27224.8554 310.4478 -49193.3466 -27055.3841 309.4585 270.5741 266.3568 311784.7505 -12.2148 -12.1748 LDB: ============= START OF LOAD BALANCING ============== 15799.2 LDB: ============== END OF LOAD BALANCING =============== 15799.2 LDB: =============== DONE WITH MIGRATION ================ 15799.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15799.6 LDB: Largest compute 952 load 0.038598 is 13.0% of average load 0.296991 LDB: Average compute 0.010224 is 3.4% of average load 0.296991 LDB: TIME 15799.6 LOAD: AVG 0.296991 MAX 0.326304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15799.6 LOAD: AVG 0.296991 MAX 0.326304 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15799.6 LOAD: AVG 0.296991 MAX 0.312892 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15799.6 LDB: =============== DONE WITH MIGRATION ================ 15799.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42778000 -447.882 -9.24951 -143.439 -9.24951 -315.066 -224.64 -143.439 -224.64 146.151 GPRESSURE: 42778000 -200.723 -116.135 -187.008 -135.453 -413.675 -98.387 -156.191 -110.592 -30.2018 PRESSAVG: 42778000 50.1473 42.8005 -64.1567 42.8005 -32.015 22.4867 -64.1567 22.4867 4.7754 GPRESSAVG: 42778000 49.2457 43.8795 -63.8003 42.5536 -34.5112 22.8873 -63.3634 21.8019 5.86959 TIMING: 42778000 CPU: 15797.9, 0.00845587/step Wall: 15797.9, 0.00845587/step, 16.9634 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42778000 1874.0740 10260.8068 6896.9084 82.1072 -67932.9214 -509.3033 0.0000 0.0000 22002.7899 -27325.5384 310.9325 -49328.3283 -27152.1790 310.3120 -205.5992 -214.8665 309960.5212 7.6359 6.8680 PRESSURE: 42778500 -18.0223 323.822 -157.465 323.822 -180.574 -46.3801 -157.465 -46.3801 707.288 GPRESSURE: 42778500 85.4446 175.922 -79.1629 375.722 -60.8227 43.0967 -76.9015 21.8425 588.286 PRESSAVG: 42778500 74.0662 59.3014 -49.0743 59.3014 -41.1233 2.54961 -49.0743 2.54961 15.1851 GPRESSAVG: 42778500 74.2341 60.0885 -49.356 59.4321 -40.7398 1.07552 -47.6009 2.67353 13.6004 TIMING: 42778500 CPU: 15802.1, 0.00835066/step Wall: 15802.1, 0.00835066/step, 16.7512 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42778500 1877.3507 10467.1974 6861.9018 77.5356 -67894.5549 -464.5997 0.0000 0.0000 22018.7541 -27056.4151 311.1581 -49075.1692 -26893.0209 310.7251 169.5641 204.3026 311203.1751 16.0427 15.6982 PRESSURE: 42779000 27.1032 244.446 -11.01 244.446 85.8886 535.177 -11.01 535.177 -19.8784 GPRESSURE: 42779000 162.302 33.4267 175.255 175.672 100.685 432.372 74.6931 573.928 -160.759 PRESSAVG: 42779000 25.8059 8.75836 17.0513 8.75836 -70.4346 -28.0907 17.0513 -28.0907 2.79056 GPRESSAVG: 42779000 24.4929 7.89213 17.2692 7.29766 -71.8085 -28.9066 15.4035 -30.5023 1.25594 TIMING: 42779000 CPU: 15806.2, 0.00836093/step Wall: 15806.2, 0.00836093/step, 16.7706 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42779000 1876.8422 10490.1918 6872.7527 89.3695 -67450.2714 -635.2735 0.0000 0.0000 21836.7748 -26919.6140 308.5865 -48756.3888 -26758.7263 312.1680 31.0378 34.0759 311538.4346 -13.9460 -15.3532 PRESSURE: 42779500 -166.006 10.1595 136.076 10.1595 -257.264 152 136.076 152 145.183 GPRESSURE: 42779500 -133.613 156.431 40.6509 149.255 -268.346 143.343 224.786 330.252 154.407 PRESSAVG: 42779500 58.3469 -28.5737 -11.9455 -28.5737 -2.47451 -12.5458 -11.9455 -12.5458 18.6066 GPRESSAVG: 42779500 55.4629 -27.9504 -12.6558 -28.2234 -1.14819 -12.4703 -11.0016 -13.6497 18.2872 TIMING: 42779500 CPU: 15810.4, 0.008375/step Wall: 15810.4, 0.00837501/step, 16.7977 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42779500 1890.8840 10204.6666 6870.4351 86.0573 -67627.0027 -482.4009 0.0000 0.0000 21918.1309 -27139.2296 309.7362 -49057.3605 -26964.5768 311.3808 -92.6959 -82.5174 311662.1194 24.8263 24.2006 LDB: ============= START OF LOAD BALANCING ============== 15812.7 LDB: ============== END OF LOAD BALANCING =============== 15812.7 LDB: =============== DONE WITH MIGRATION ================ 15812.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15813 LDB: Largest compute 138 load 0.040836 is 13.8% of average load 0.296253 LDB: Average compute 0.010182 is 3.4% of average load 0.296253 LDB: TIME 15813 LOAD: AVG 0.296253 MAX 0.315519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15813 LOAD: AVG 0.296253 MAX 0.315519 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15813 LOAD: AVG 0.296253 MAX 0.312241 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15813 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15813 WRITING COORDINATES TO DCD FILE AT STEP 42780000 WRITING COORDINATES TO RESTART FILE AT STEP 42780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42780000 253.782 -190.977 -84.0756 -190.977 309.321 -305.486 -84.0756 -305.486 143.173 GPRESSURE: 42780000 230.659 -84.4989 66.8354 -185.62 212.995 -367.53 -93.147 -221.705 289.325 PRESSAVG: 42780000 68.0262 -7.56441 7.02457 -7.56441 -48.6803 -33.2933 7.02457 -33.2933 3.51258 GPRESSAVG: 42780000 69.6024 -7.27403 5.57436 -6.98556 -48.4077 -31.9348 8.16234 -33.8579 3.6712 TIMING: 42780000 CPU: 15814.6, 0.00837039/step Wall: 15814.6, 0.00837039/step, 16.7873 hours remaining, 3839.140625 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: 42780000 1832.9228 10415.3538 6887.3499 88.1215 -67789.4774 -408.5639 0.0000 0.0000 21916.6082 -27057.6850 309.7147 -48974.2932 -26882.6392 310.0963 235.4255 244.3263 312288.8406 7.6195 8.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42780000 PRESSURE: 42780500 -92.2106 102.084 30.1947 102.084 -602.717 124.68 30.1947 124.68 -187.159 GPRESSURE: 42780500 13.5544 -57.149 -46.7441 216.425 -674.287 61.5472 232.372 30.4056 -147.433 PRESSAVG: 42780500 11.977 -34.7908 -22.4028 -34.7908 -27.0709 34.5267 -22.4028 34.5267 1.29584 GPRESSAVG: 42780500 12.5261 -36.1272 -21.8718 -38.2556 -26.2942 33.5989 -21.5294 35.3494 2.26972 TIMING: 42780500 CPU: 15818.8, 0.00837796/step Wall: 15818.8, 0.00837796/step, 16.8013 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42780500 1834.3781 10279.6528 6886.3854 93.5579 -67571.3719 -633.9969 0.0000 0.0000 21906.3809 -27205.0138 309.5701 -49111.3947 -27026.7022 309.7352 -294.0289 -269.3883 311812.2916 -4.5994 -3.8328 PRESSURE: 42781000 176.742 10.732 123.544 10.732 253.716 167.227 123.544 167.227 145.144 GPRESSURE: 42781000 239.887 184.829 -11.3673 -11.3164 315.097 92.964 73.5163 68.1912 70.9812 PRESSAVG: 42781000 66.6953 -43.8902 29.8604 -43.8902 1.3788 62.2556 29.8604 62.2556 8.74578 GPRESSAVG: 42781000 67.5877 -43.3617 31.7033 -40.9392 2.08798 63.417 28.2683 62.6949 8.83225 TIMING: 42781000 CPU: 15823, 0.00845229/step Wall: 15823, 0.00845229/step, 16.9492 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42781000 1841.5467 10449.6640 6910.3052 78.2385 -67865.5075 -493.5070 0.0000 0.0000 22018.4683 -27060.7919 311.1541 -49079.2602 -26889.7821 310.2123 191.8674 208.6549 310657.1992 25.6066 26.1693 LDB: ============= START OF LOAD BALANCING ============== 15826.1 LDB: ============== END OF LOAD BALANCING =============== 15826.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15826.1 LDB: ============= START OF LOAD BALANCING ============== 15826.4 LDB: Largest compute 3235 load 0.039881 is 13.5% of average load 0.296174 LDB: Average compute 0.010217 is 3.4% of average load 0.296174 LDB: TIME 15826.4 LOAD: AVG 0.296174 MAX 0.321178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15826.4 LOAD: AVG 0.296174 MAX 0.321178 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15826.4 LOAD: AVG 0.296174 MAX 0.312136 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15826.4 LDB: =============== DONE WITH MIGRATION ================ 15826.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42781500 794.194 -3.58685 123.028 -3.58685 266.986 68.761 123.028 68.761 461.228 GPRESSURE: 42781500 860.132 -75.3175 -33.0177 7.96586 335.998 45.4396 83.4675 62.1098 350.613 PRESSAVG: 42781500 67.4474 -34.317 -7.28549 -34.317 -52.1527 101.201 -7.28549 101.201 19.8003 GPRESSAVG: 42781500 66.5477 -35.0591 -7.42857 -35.7863 -52.4323 104.21 -5.76934 101.219 19.687 TIMING: 42781500 CPU: 15827.2, 0.00841913/step Wall: 15827.2, 0.00841912/step, 16.8815 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42781500 1815.5215 10463.8381 6924.8324 72.9132 -67600.6366 -463.3345 0.0000 0.0000 21811.3030 -26975.5628 308.2265 -48786.8658 -26815.4571 311.4105 507.4690 515.5808 312969.4712 11.6984 11.2675 PRESSURE: 42782000 695.006 132.156 374.992 132.156 -135.89 -46.8409 374.992 -46.8409 -59.8826 GPRESSURE: 42782000 594.757 105.516 370.733 211.002 -50.154 85.0197 79.4931 -15.7162 -8.6467 PRESSAVG: 42782000 68.9011 31.3496 -40.1551 31.3496 -55.2973 32.3812 -40.1551 32.3812 8.31815 GPRESSAVG: 42782000 68.5895 31.9462 -38.8431 33.2078 -54.0469 30.7735 -42.8521 33.4331 6.41217 TIMING: 42782000 CPU: 15831.4, 0.00837691/step Wall: 15831.4, 0.00837691/step, 16.7957 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42782000 1861.1567 10303.3751 6807.4077 80.0094 -67538.8957 -500.3932 0.0000 0.0000 21872.1111 -27115.2289 309.0858 -48987.3400 -26952.2137 310.2567 166.4111 178.6520 312352.2062 7.3073 6.9849 PRESSURE: 42782500 -305.159 119.204 202.85 119.204 351.64 76.4523 202.85 76.4523 95.5569 GPRESSURE: 42782500 -169.667 171.007 196.95 71.6774 251.236 38.5688 207.867 272.996 66.5125 PRESSAVG: 42782500 103.181 -24.7655 -22.8858 -24.7655 -82.689 47.1608 -22.8858 47.1608 3.1082 GPRESSAVG: 42782500 102.894 -25.7884 -24.7652 -24.7925 -83.4147 45.2796 -21.082 48.1252 3.22306 TIMING: 42782500 CPU: 15835.6, 0.00836764/step Wall: 15835.6, 0.00836764/step, 16.7759 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42782500 1848.6617 10304.7272 6876.0488 83.1965 -67760.1828 -433.8597 0.0000 0.0000 22086.2688 -26995.1394 312.1122 -49081.4082 -26812.8943 310.5563 47.3461 49.3604 312184.6888 7.8667 7.5673 LDB: ============= START OF LOAD BALANCING ============== 15839.5 LDB: ============== END OF LOAD BALANCING =============== 15839.5 LDB: =============== DONE WITH MIGRATION ================ 15839.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15839.8 LDB: Largest compute 754 load 0.040006 is 13.5% of average load 0.295328 LDB: Average compute 0.010170 is 3.4% of average load 0.295328 LDB: TIME 15839.8 LOAD: AVG 0.295328 MAX 0.318408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15839.8 LOAD: AVG 0.295328 MAX 0.318408 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15839.8 LOAD: AVG 0.295328 MAX 0.311473 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15839.8 LDB: =============== DONE WITH MIGRATION ================ 15839.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42783000 154.207 465.811 230.136 465.811 -159.463 -236.222 230.136 -236.222 -23.9902 GPRESSURE: 42783000 253.046 458.98 214.312 365.204 -253.614 -295.693 63.9511 -173.832 -9.75177 PRESSAVG: 42783000 76.7124 111.575 40.9374 111.575 21.6723 9.77712 40.9374 9.77712 -3.02585 GPRESSAVG: 42783000 76.1077 112.341 42.5469 109.65 21.8088 9.39759 39.579 7.89228 -3.41781 TIMING: 42783000 CPU: 15839.8, 0.00837116/step Wall: 15839.8, 0.00837116/step, 16.7819 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42783000 1905.2288 10296.5382 6956.5662 85.1493 -67983.1902 -229.5858 0.0000 0.0000 21828.5885 -27140.7050 308.4708 -48969.2935 -26969.8478 309.7989 -9.7485 -3.4399 311948.3822 31.7863 31.4996 PRESSURE: 42783500 -80.7975 -63.1177 144.703 -63.1177 130.723 -41.8459 144.703 -41.8459 118.34 GPRESSURE: 42783500 -97.915 -129.8 168.106 51.3639 41.9911 -64.9306 128.851 -144.488 185.704 PRESSAVG: 42783500 72.1536 10.6323 -53.5265 10.6323 -25.1765 61.8319 -53.5265 61.8319 -17.0048 GPRESSAVG: 42783500 72.1445 9.65317 -53.2564 12.5579 -22.8602 61.3453 -53.0036 63.1811 -17.8551 TIMING: 42783500 CPU: 15843.9, 0.00830905/step Wall: 15843.9, 0.00830905/step, 16.6562 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42783500 1845.0697 10316.5984 6885.0720 82.3437 -67826.7442 -566.9967 0.0000 0.0000 21939.0440 -27325.6131 310.0317 -49264.6571 -27159.7535 309.8274 56.0883 43.2599 311433.3285 9.9908 10.4764 PRESSURE: 42784000 159.661 -199.471 129.022 -199.471 335.435 -81.3008 129.022 -81.3008 535.085 GPRESSURE: 42784000 270.431 -232.951 113.835 -162.929 224.387 -130.654 65.9409 42.8215 486.27 PRESSAVG: 42784000 33.5674 8.44331 2.31424 8.44331 -62.8551 -6.34159 2.31424 -6.34159 16.1346 GPRESSAVG: 42784000 31.4939 8.10056 2.57637 8.04094 -65.9576 -7.62196 1.4619 -3.9032 18.0879 TIMING: 42784000 CPU: 15848.1, 0.00839988/step Wall: 15848.1, 0.00839988/step, 16.8371 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42784000 1911.8334 10430.7773 6887.1057 81.4989 -68225.3521 -341.1442 0.0000 0.0000 21850.7831 -27404.4980 308.7844 -49255.2811 -27240.6168 309.3972 343.3938 327.0291 310925.4828 -4.3844 -5.4586 LDB: ============= START OF LOAD BALANCING ============== 15852.9 LDB: ============== END OF LOAD BALANCING =============== 15852.9 LDB: =============== DONE WITH MIGRATION ================ 15852.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15853.2 LDB: Largest compute 754 load 0.044401 is 15.0% of average load 0.295883 LDB: Average compute 0.010174 is 3.4% of average load 0.295883 LDB: TIME 15853.2 LOAD: AVG 0.295883 MAX 0.323332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15853.2 LOAD: AVG 0.295883 MAX 0.323332 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15853.2 LOAD: AVG 0.295883 MAX 0.311862 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15853.2 LDB: =============== DONE WITH MIGRATION ================ 15853.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42784500 -638.259 -94.1301 -289.069 -94.1301 -675.672 292.916 -289.069 292.916 -52.4915 GPRESSURE: 42784500 -650.184 -20.1238 -454.756 -218.482 -491.202 266.84 -268.259 220.749 -146.627 PRESSAVG: 42784500 14.343 7.96934 -19.4681 7.96934 -28.3603 -18.6438 -19.4681 -18.6438 -18.2371 GPRESSAVG: 42784500 17.1213 7.69724 -20.0133 7.88727 -28.7303 -19.1343 -20.3451 -21.0859 -18.4695 TIMING: 42784500 CPU: 15852.4, 0.00842243/step Wall: 15852.4, 0.00842243/step, 16.8811 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42784500 1938.7185 10469.6428 6840.3493 75.9873 -68026.4114 -477.9070 0.0000 0.0000 22031.9811 -27147.6393 311.3451 -49179.6204 -26984.6261 309.7439 -455.4742 -429.3379 311004.3931 -10.7515 -10.0262 WRITING COORDINATES TO DCD FILE AT STEP 42785000 WRITING COORDINATES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42785000 -390.71 -103.734 -71.8412 -103.734 -273.101 -126.061 -71.8412 -126.061 -658.896 GPRESSURE: 42785000 -353.749 -309.602 -110.57 -161.874 -271.057 90.2008 -272.304 -116.724 -670.413 PRESSAVG: 42785000 6.44167 5.07742 -33.9547 5.07742 28.9804 19.7897 -33.9547 19.7897 -4.37672 GPRESSAVG: 42785000 4.82115 3.04313 -33.7129 4.90477 28.1725 19.2314 -34.0615 20.373 -2.70364 TIMING: 42785000 CPU: 15856.6, 0.00840521/step Wall: 15856.6, 0.00840521/step, 16.8454 hours remaining, 3839.140625 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: 42785000 1866.1764 10322.3829 6858.4439 85.4831 -67928.4040 -656.1838 0.0000 0.0000 21897.3141 -27554.7875 309.4420 -49452.1016 -27379.6692 309.9584 -440.9024 -431.7395 310892.0051 10.3484 10.0967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42785000 PRESSURE: 42785500 981.545 -2.42168 202.372 -2.42168 -204.188 -43.5308 202.372 -43.5308 -31.0774 GPRESSURE: 42785500 1046.88 165.529 175.536 -18.0083 -199.536 -107.037 124.759 73.2994 -148.152 PRESSAVG: 42785500 56.8865 7.75614 -20.2627 7.75614 -17.6754 21.4397 -20.2627 21.4397 -15.992 GPRESSAVG: 42785500 59.0432 10.1925 -21.0376 7.63299 -17.5283 22.0618 -17.365 19.2643 -17.0841 TIMING: 42785500 CPU: 15860.8, 0.00839503/step Wall: 15860.8, 0.00839503/step, 16.8239 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42785500 1866.7297 10347.6416 6911.7303 79.0263 -67921.5947 -539.6452 0.0000 0.0000 21706.3116 -27549.8004 306.7429 -49256.1121 -27381.7370 308.7723 248.7597 233.0640 310839.0017 7.7397 8.1436 LDB: ============= START OF LOAD BALANCING ============== 15866.3 LDB: ============== END OF LOAD BALANCING =============== 15866.3 LDB: =============== DONE WITH MIGRATION ================ 15866.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15866.7 LDB: Largest compute 754 load 0.043289 is 14.7% of average load 0.294388 LDB: Average compute 0.010144 is 3.4% of average load 0.294388 LDB: TIME 15866.7 LOAD: AVG 0.294388 MAX 0.322592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15866.7 LOAD: AVG 0.294388 MAX 0.322592 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15866.7 LOAD: AVG 0.294388 MAX 0.310445 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15866.7 LDB: =============== DONE WITH MIGRATION ================ 15866.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42786000 -171.257 43.2211 -70.8806 43.2211 658.472 -115.192 -70.8806 -115.192 -332.124 GPRESSURE: 42786000 -43.359 183.895 -47.6552 56.4557 472.572 -268.826 -2.92448 -205.333 -223.645 PRESSAVG: 42786000 18.9139 27.3012 34.9831 27.3012 -48.77 -24.9796 34.9831 -24.9796 -21.0098 GPRESSAVG: 42786000 18.2131 25.1797 35.2191 27.6821 -48.3041 -25.2376 35.8935 -25.4348 -19.2702 TIMING: 42786000 CPU: 15865, 0.00840495/step Wall: 15865, 0.00840495/step, 16.8426 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42786000 1802.5102 10243.2946 6828.2654 71.4285 -68112.4752 -371.1799 0.0000 0.0000 21973.5317 -27564.6247 310.5191 -49538.1564 -27392.6023 308.1142 51.6969 68.5226 311933.6599 -16.9553 -16.4537 PRESSURE: 42786500 230.672 71.8672 496.339 71.8672 644.078 167.474 496.339 167.474 235.075 GPRESSURE: 42786500 255.09 -44.8994 313.326 21.5197 626.258 137.675 307.582 -201.666 319.32 PRESSAVG: 42786500 136.305 43.0076 -0.450552 43.0076 -86.5913 -47.4688 -0.450552 -47.4688 -7.17299 GPRESSAVG: 42786500 135.317 45.0342 -2.05223 44.2823 -85.9603 -49.4572 -1.24742 -47.2903 -6.66448 TIMING: 42786500 CPU: 15869.1, 0.00836026/step Wall: 15869.1, 0.00836026/step, 16.7519 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42786500 1784.0270 10456.8232 6868.1785 93.7739 -68026.0466 -335.6389 0.0000 0.0000 21920.7585 -27238.1244 309.7733 -49158.8829 -27084.0183 309.2472 369.9418 400.2225 311560.0870 14.1803 14.2308 PRESSURE: 42787000 -102.352 -425.477 139.531 -425.477 -390.934 -376.806 139.531 -376.806 183.297 GPRESSURE: 42787000 -57.8828 -622.615 15.2059 -352.893 -233.131 -311.342 -93.1241 -184.122 108.922 PRESSAVG: 42787000 -4.95042 77.1198 35.9424 77.1198 -20.9618 -25.9484 35.9424 -25.9484 27.4627 GPRESSAVG: 42787000 -3.28154 76.2484 38.2586 76.214 -18.511 -26.7733 36.9896 -25.5511 25.3197 TIMING: 42787000 CPU: 15873.3, 0.00838214/step Wall: 15873.3, 0.00838214/step, 16.7945 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42787000 1865.0226 10250.2846 6836.9813 80.3129 -67716.1503 -546.7062 0.0000 0.0000 22084.2046 -27146.0505 312.0830 -49230.2552 -26967.3211 310.5019 -103.3296 -60.6973 311672.4778 0.5168 1.1757 PRESSURE: 42787500 7.34082 332.348 -77.0191 332.348 80.1793 400.639 -77.0191 400.639 -616.987 GPRESSURE: 42787500 54.3437 193.151 -143.997 167.451 -36.9074 68.8324 -121.309 362.499 -469.57 PRESSAVG: 42787500 8.32125 17.6879 25.0466 17.6879 7.32147 -38.89 25.0466 -38.89 -4.63604 GPRESSAVG: 42787500 8.59624 18.98 23.1604 17.2062 5.54577 -37.6863 24.1825 -40.0978 -3.65788 TIMING: 42787500 CPU: 15877.5, 0.00838923/step Wall: 15877.5, 0.00838923/step, 16.8076 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42787500 1896.0968 10444.8780 6823.3918 82.2639 -67537.5059 -787.5688 0.0000 0.0000 21783.6349 -27294.8093 307.8355 -49078.4442 -27124.7678 310.5151 -176.4890 -150.7113 312114.7699 3.6689 3.4947 LDB: ============= START OF LOAD BALANCING ============== 15879.8 LDB: ============== END OF LOAD BALANCING =============== 15879.8 LDB: =============== DONE WITH MIGRATION ================ 15879.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15880.1 LDB: Largest compute 754 load 0.042711 is 14.4% of average load 0.295907 LDB: Average compute 0.010190 is 3.4% of average load 0.295907 LDB: TIME 15880.1 LOAD: AVG 0.295907 MAX 0.321583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15880.1 LOAD: AVG 0.295907 MAX 0.321583 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15880.1 LOAD: AVG 0.295907 MAX 0.311793 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15880.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15880.1 PRESSURE: 42788000 -342.036 -47.479 -166.211 -47.479 -1099.18 24.657 -166.211 24.657 -110.095 GPRESSURE: 42788000 -489.735 -80.007 -271.88 102.321 -936.662 35.6927 -118.234 -64.8265 -63.5146 PRESSAVG: 42788000 66.5024 64.8639 -12.8277 64.8639 -66.5733 -55.4835 -12.8277 -55.4835 -4.76175 GPRESSAVG: 42788000 65.6929 65.6509 -11.9392 66.4038 -64.3707 -54.5549 -14.3514 -58.2659 -5.52302 TIMING: 42788000 CPU: 15881.7, 0.00831949/step Wall: 15881.7, 0.00831949/step, 16.6667 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42788000 1878.7202 10351.6618 6841.7844 83.9043 -67609.0005 -817.8403 0.0000 0.0000 21881.7307 -27389.0393 309.2218 -49270.7700 -27211.9362 309.7098 -517.1025 -496.6372 311100.6556 -1.6109 -1.4003 PRESSURE: 42788500 231.125 32.912 -41.375 32.912 292.715 262.519 -41.375 262.519 112.824 GPRESSURE: 42788500 249.187 63.4598 44.7548 129.244 206.775 281.09 32.0512 315.745 266.674 PRESSAVG: 42788500 62.9163 45.1251 22.9274 45.1251 -43.4504 0.593258 22.9274 0.593258 14.3095 GPRESSAVG: 42788500 63.4359 45.1433 19.8104 44.3418 -44.5157 0.128518 23.3984 1.6534 13.671 TIMING: 42788500 CPU: 15885.9, 0.00835089/step Wall: 15885.9, 0.00835089/step, 16.7284 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42788500 1876.7562 10222.6577 6930.9289 80.9403 -67741.6135 -636.6549 0.0000 0.0000 21865.8026 -27401.1828 308.9967 -49266.9853 -27222.1534 309.3468 212.2211 240.8786 312491.6456 11.2585 10.8637 PRESSURE: 42789000 757.963 233.438 -68.8419 233.438 840.756 -67.8219 -68.8419 -67.8219 68.3352 GPRESSURE: 42789000 704.093 375.846 -133.08 253.384 949.966 52.1736 -107.835 112.028 10.9022 PRESSAVG: 42789000 40.0162 43.1766 2.73364 43.1766 -105.982 -0.549755 2.73364 -0.549755 -18.2646 GPRESSAVG: 42789000 38.6076 42.8233 5.15345 41.29 -105.637 -0.925037 2.1954 -2.01602 -16.9265 TIMING: 42789000 CPU: 15890.1, 0.00839135/step Wall: 15890.1, 0.00839135/step, 16.8083 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42789000 1902.1262 10284.9563 6838.3774 73.9077 -68237.2362 -367.3580 0.0000 0.0000 21992.1182 -27513.1085 310.7817 -49505.2267 -27336.3247 309.2996 555.6847 554.9869 310394.6691 -28.0768 -27.9852 LDB: ============= START OF LOAD BALANCING ============== 15893.1 LDB: ============== END OF LOAD BALANCING =============== 15893.1 LDB: =============== DONE WITH MIGRATION ================ 15893.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15893.5 LDB: Largest compute 138 load 0.041201 is 13.9% of average load 0.295470 LDB: Average compute 0.010181 is 3.4% of average load 0.295470 LDB: TIME 15893.5 LOAD: AVG 0.29547 MAX 0.318394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15893.5 LOAD: AVG 0.29547 MAX 0.318394 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15893.5 LOAD: AVG 0.29547 MAX 0.310771 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15893.5 LDB: =============== DONE WITH MIGRATION ================ 15893.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42789500 71.6792 -37.8453 364.419 -37.8453 566.6 52.9173 364.419 52.9173 460.211 GPRESSURE: 42789500 48.9608 34.9265 205.929 105.421 467.97 -156.23 504.99 97.2859 633.626 PRESSAVG: 42789500 109.661 24.117 44.7954 24.117 -145.364 24.5225 44.7954 24.5225 16.3664 GPRESSAVG: 42789500 109.256 23.141 43.9254 23.8459 -146.513 23.7651 46.7085 24.8638 14.8823 TIMING: 42789500 CPU: 15894.3, 0.0084075/step Wall: 15894.3, 0.0084075/step, 16.8395 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42789500 1859.1662 10458.1460 6839.6590 95.1087 -67873.5325 -572.3798 0.0000 0.0000 22040.5377 -27153.2947 311.4660 -49193.8324 -26986.2831 311.2933 366.1636 383.5192 310095.1157 -6.4453 -7.4583 WRITING COORDINATES TO DCD FILE AT STEP 42790000 WRITING COORDINATES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42790000 -43.8601 -133.694 155.568 -133.694 241.858 143.47 155.568 143.47 223.159 GPRESSURE: 42790000 97.8863 -275.251 52.7491 -41.174 194.585 416.636 -90.4776 76.0097 268.44 PRESSAVG: 42790000 53.1395 18.6074 68.7234 18.6074 -0.758741 30.4124 68.7234 30.4124 -9.26399 GPRESSAVG: 42790000 52.5301 16.9466 67.6715 19.3904 -1.1788 30.3786 69.657 28.804 -9.1542 TIMING: 42790000 CPU: 15898.5, 0.00839888/step Wall: 15898.5, 0.00839888/step, 16.8211 hours remaining, 3839.140625 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: 42790000 1876.6706 10398.3103 6850.0716 75.3601 -67705.8127 -589.2660 0.0000 0.0000 21898.8920 -27195.7741 309.4643 -49094.6661 -27027.5416 310.3018 140.3857 186.9706 309890.5784 14.3723 14.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42790000 PRESSURE: 42790500 -220.206 -33.6718 202.046 -33.6718 -306.985 348.209 202.046 348.209 -539.465 GPRESSURE: 42790500 -239.599 97.8547 182.235 3.03859 -258.136 380.33 177.899 355.901 -544.567 PRESSAVG: 42790500 22.2313 27.1793 -1.69559 27.1793 0.618321 -8.85174 -1.69559 -8.85174 -18.2754 GPRESSAVG: 42790500 21.1213 28.3889 -1.86354 27.5298 -1.07511 -9.34208 -1.29355 -6.68115 -19.7045 TIMING: 42790500 CPU: 15902.7, 0.00841602/step Wall: 15902.7, 0.00841602/step, 16.8543 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42790500 1881.1324 10452.6560 6867.5355 80.4740 -67776.1713 -497.9171 0.0000 0.0000 21969.6024 -27022.6882 310.4635 -48992.2906 -26854.3409 311.0915 -355.5521 -347.4342 311771.6314 1.5247 0.1139 LDB: ============= START OF LOAD BALANCING ============== 15906.6 LDB: ============== END OF LOAD BALANCING =============== 15906.6 LDB: =============== DONE WITH MIGRATION ================ 15906.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15906.9 LDB: Largest compute 952 load 0.041233 is 14.0% of average load 0.295291 LDB: Average compute 0.010186 is 3.4% of average load 0.295291 LDB: TIME 15906.9 LOAD: AVG 0.295291 MAX 0.318022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15906.9 LOAD: AVG 0.295291 MAX 0.318022 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15906.9 LOAD: AVG 0.295291 MAX 0.310719 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15906.9 LDB: =============== DONE WITH MIGRATION ================ 15906.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42791000 -705.608 119.987 95.7496 119.987 340.632 148.514 95.7496 148.514 -106.486 GPRESSURE: 42791000 -626.11 230.065 -21.7592 172.157 275.837 117.554 107.742 29.7346 16.9699 PRESSAVG: 42791000 -77.5653 60.5189 55.0916 60.5189 -3.02396 36.8422 55.0916 36.8422 -14.8062 GPRESSAVG: 42791000 -75.4155 60.1632 56.6996 60.5716 -1.53873 35.7941 55.6385 36.7767 -15.9852 TIMING: 42791000 CPU: 15906.9, 0.00842472/step Wall: 15906.9, 0.00842472/step, 16.8705 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42791000 1912.2272 10292.7864 6909.7390 86.8785 -68048.3342 -457.0767 0.0000 0.0000 21985.7984 -27317.9813 310.6924 -49303.7797 -27139.5842 310.3390 -157.1541 -111.1010 309471.8742 -31.7985 -30.9798 PRESSURE: 42791500 266.668 -408.769 7.08404 -408.769 516.413 -243.76 7.08404 -243.76 70.7887 GPRESSURE: 42791500 211.517 -366.428 -62.6681 -497.167 413.221 -307.253 -22.3341 -215.907 272.42 PRESSAVG: 42791500 40.4897 -17.8561 -18.905 -17.8561 -72.9087 19.2788 -18.905 19.2788 10.4896 GPRESSAVG: 42791500 40.4229 -19.4481 -18.861 -17.8835 -73.1345 20.1605 -18.3811 18.1618 12.3118 TIMING: 42791500 CPU: 15911.1, 0.00844931/step Wall: 15911.1, 0.00844931/step, 16.9186 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42791500 1863.6610 10408.5929 6847.1177 89.4694 -68000.6242 -360.1940 0.0000 0.0000 22051.7661 -27100.2113 311.6246 -49151.9774 -26931.6700 310.6291 284.6233 299.0524 310507.5219 -7.3098 -6.7999 PRESSURE: 42792000 -470.978 -128.363 -126.412 -128.363 -164.467 86.9109 -126.412 86.9109 -241.295 GPRESSURE: 42792000 -323.247 -85.2364 -264.555 -109.028 -165.785 82.9229 -335.075 34.6756 -354.104 PRESSAVG: 42792000 77.5137 33.2739 -19.7689 33.2739 -63.5974 22.0312 -19.7689 22.0312 -28.1163 GPRESSAVG: 42792000 77.3463 32.424 -20.4031 33.7047 -64.6093 21.9655 -21.9962 21.2172 -28.2595 TIMING: 42792000 CPU: 15915.3, 0.00843199/step Wall: 15915.3, 0.00843199/step, 16.8827 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42792000 1837.1144 10374.7859 6881.3079 82.3642 -67894.0908 -485.1371 0.0000 0.0000 21992.7677 -27210.8878 310.7909 -49203.6556 -27048.7585 311.0822 -292.2465 -281.0452 311775.5451 -4.7333 -5.1742 LDB: ============= START OF LOAD BALANCING ============== 15920.1 LDB: ============== END OF LOAD BALANCING =============== 15920.1 LDB: =============== DONE WITH MIGRATION ================ 15920.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15920.4 LDB: Largest compute 952 load 0.045204 is 15.3% of average load 0.295693 LDB: Average compute 0.010197 is 3.4% of average load 0.295693 LDB: TIME 15920.4 LOAD: AVG 0.295693 MAX 0.324102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15920.4 LOAD: AVG 0.295693 MAX 0.324102 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15920.4 LOAD: AVG 0.295693 MAX 0.31174 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15920.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15920.4 PRESSURE: 42792500 668.345 -351.832 145.12 -351.832 302.995 39.3962 145.12 39.3962 1186.14 GPRESSURE: 42792500 924.853 -346.639 52.6922 -351.965 321.323 -9.39661 4.8057 180.039 981.49 PRESSAVG: 42792500 85.1986 -10.9902 34.2773 -10.9902 -31.3452 13.0803 34.2773 13.0803 33.169 GPRESSAVG: 42792500 83.1007 -13.9139 35.2707 -10.3353 -30.4223 13.9817 36.0928 14.7639 33.6699 TIMING: 42792500 CPU: 15919.5, 0.00841562/step Wall: 15919.5, 0.00841562/step, 16.8488 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42792500 1857.3250 10419.9074 6848.8897 82.8826 -67832.2461 -505.8681 0.0000 0.0000 21897.4171 -27231.6925 309.4435 -49129.1095 -27059.0428 310.2527 719.1585 742.5555 310049.4214 29.0075 28.7827 PRESSURE: 42793000 -791.909 -0.795201 -316.325 -0.795201 113.262 -251.213 -316.325 -251.213 -65.2362 GPRESSURE: 42793000 -823.891 -8.62001 -339.765 -108.133 133.216 -501.948 -122.964 -479.202 -47.131 PRESSAVG: 42793000 47.6161 -28.5279 4.2482 -28.5279 -48.2116 -14.9972 4.2482 -14.9972 8.84365 GPRESSAVG: 42793000 45.2877 -25.7094 4.91619 -30.5408 -50.1669 -14.8543 4.31629 -14.4845 8.34389 TIMING: 42793000 CPU: 15923.7, 0.00838029/step Wall: 15923.7, 0.00838029/step, 16.7769 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42793000 1892.8728 10435.7988 6885.1340 76.5976 -67877.2069 -491.5281 0.0000 0.0000 21896.7402 -27181.5915 309.4339 -49078.3317 -27018.3114 311.2388 -247.9611 -245.9353 311138.4927 2.7494 1.1549 PRESSURE: 42793500 606.531 111.94 -276.924 111.94 2.43575 -49.2436 -276.924 -49.2436 250.742 GPRESSURE: 42793500 649.437 69.1622 -313.083 -80.8672 51.9964 -82.4973 -332.409 195.379 229.866 PRESSAVG: 42793500 65.8378 -72.8045 27.3893 -72.8045 -19.8219 67.5034 27.3893 67.5034 -21.4421 GPRESSAVG: 42793500 65.0719 -75.2418 26.3943 -71.4788 -20.7074 65.8188 25.6947 65.9299 -24.558 TIMING: 42793500 CPU: 15927.9, 0.00839701/step Wall: 15927.9, 0.008397/step, 16.8092 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42793500 1920.8454 10342.4208 6854.4825 80.0760 -68071.5929 -371.8577 0.0000 0.0000 21940.8447 -27304.7812 310.0572 -49245.6259 -27131.0971 310.4818 286.5698 310.4333 310200.0710 8.1913 6.6021 LDB: ============= START OF LOAD BALANCING ============== 15933.5 LDB: ============== END OF LOAD BALANCING =============== 15933.5 LDB: =============== DONE WITH MIGRATION ================ 15933.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15933.8 LDB: Largest compute 952 load 0.044139 is 14.9% of average load 0.296033 LDB: Average compute 0.010176 is 3.4% of average load 0.296033 LDB: TIME 15933.8 LOAD: AVG 0.296033 MAX 0.321323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15933.8 LOAD: AVG 0.296033 MAX 0.321323 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15933.8 LOAD: AVG 0.296033 MAX 0.312016 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15933.8 LDB: =============== DONE WITH MIGRATION ================ 15933.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42794000 35.8606 -8.74393 251.951 -8.74393 546.437 1.27681 251.951 1.27681 164.082 GPRESSURE: 42794000 108.786 75.1329 176.199 -58.1116 543.124 -138.034 79.2471 56.0321 179.643 PRESSAVG: 42794000 63.0025 1.64229 -71.369 1.64229 -71.146 3.61623 -71.369 3.61623 14.8923 GPRESSAVG: 42794000 61.9668 3.78844 -70.3235 0.155862 -71.1262 5.18518 -71.9556 2.00378 14.9995 TIMING: 42794000 CPU: 15932.1, 0.00838827/step Wall: 15932.1, 0.00838827/step, 16.7905 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42794000 1922.3624 10306.3607 6807.9453 86.3805 -67901.7730 -449.8054 0.0000 0.0000 21880.9728 -27347.5567 309.2111 -49228.5296 -27174.4060 310.8738 248.7933 277.1843 311409.0491 2.2496 1.9467 PRESSURE: 42794500 -47.6638 320.339 -227.05 320.339 32.5393 -292.282 -227.05 -292.282 160.012 GPRESSURE: 42794500 20.1351 163.425 -231.222 247.665 74.6031 -268.215 -26.2702 -278.161 113.201 PRESSAVG: 42794500 86.4201 -40.3747 0.163287 -40.3747 14.0927 -64.3537 0.163287 -64.3537 13.6274 GPRESSAVG: 42794500 87.6955 -42.7331 0.51276 -39.5592 15.8636 -61.5182 0.256295 -64.7782 13.43 TIMING: 42794500 CPU: 15936.3, 0.008334/step Wall: 15936.3, 0.008334/step, 16.6807 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42794500 1826.0428 10293.3958 6857.8708 87.4487 -67935.1192 -632.8234 0.0000 0.0000 22028.3371 -27474.8475 311.2936 -49503.1846 -27298.0285 309.4565 48.2958 69.3132 310514.5763 38.0467 38.9963 WRITING COORDINATES TO DCD FILE AT STEP 42795000 WRITING COORDINATES TO RESTART FILE AT STEP 42795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42795000 465.505 -96.5431 -327.792 -96.5431 -87.9943 18.2968 -327.792 18.2968 512.128 GPRESSURE: 42795000 492.834 -159.211 -81.5727 -133.865 -7.15778 124.848 -211.285 155.701 438.244 PRESSAVG: 42795000 -22.7247 -36.7488 -15.8579 -36.7488 -50.2992 10.2376 -15.8579 10.2376 18.2356 GPRESSAVG: 42795000 -21.3679 -35.2491 -14.6769 -37.4858 -51.2518 8.68936 -16.1506 9.742 19.2805 TIMING: 42795000 CPU: 15940.5, 0.00836199/step Wall: 15940.5, 0.00836199/step, 16.7356 hours remaining, 3839.140625 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: 42795000 1851.6621 10278.8566 6810.5054 82.2017 -68044.8054 -390.0042 0.0000 0.0000 22028.5741 -27383.0096 311.2969 -49411.5837 -27208.6307 309.6026 296.5464 307.9734 311773.0806 -18.2628 -17.7797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42795000 PRESSURE: 42795500 275.878 -41.9119 179.949 -41.9119 -206.754 -111.023 179.949 -111.023 -218.4 GPRESSURE: 42795500 336.415 113.479 284.955 16.6705 -280.904 53.7507 66.773 191.89 -132.239 PRESSAVG: 42795500 54.2439 -21.8164 31.9136 -21.8164 -74.2317 105.04 31.9136 105.04 -20.6203 GPRESSAVG: 42795500 56.3663 -22.3008 27.5959 -22.8157 -71.8762 103.584 31.5527 104.536 -21.2996 TIMING: 42795500 CPU: 15944.6, 0.00832462/step Wall: 15944.6, 0.00832462/step, 16.6596 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42795500 1858.4557 10401.6659 6814.8343 72.1337 -67542.8296 -751.3240 0.0000 0.0000 21700.8245 -27446.2395 306.6653 -49147.0640 -27269.6141 308.6880 -49.7584 -25.5763 310697.8114 -13.5360 -12.2698 LDB: ============= START OF LOAD BALANCING ============== 15946.8 LDB: ============== END OF LOAD BALANCING =============== 15946.9 LDB: =============== DONE WITH MIGRATION ================ 15946.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15947.2 LDB: Largest compute 952 load 0.042120 is 14.2% of average load 0.296517 LDB: Average compute 0.010226 is 3.4% of average load 0.296517 LDB: TIME 15947.2 LOAD: AVG 0.296517 MAX 0.318409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15947.2 LOAD: AVG 0.296517 MAX 0.318409 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15947.2 LOAD: AVG 0.296517 MAX 0.312035 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15947.2 LDB: =============== DONE WITH MIGRATION ================ 15947.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42796000 -251.836 148.582 344.331 148.582 198.377 263.355 344.331 263.355 420.866 GPRESSURE: 42796000 -189.002 334.771 274.691 -7.7888 132.33 103.114 408.614 392.776 389.581 PRESSAVG: 42796000 26.1516 75.0105 88.3106 75.0105 -30.1776 54.9879 88.3106 54.9879 -13.6176 GPRESSAVG: 42796000 23.1683 76.0171 87.0512 75.9105 -31.0482 55.3988 89.1707 53.9258 -12.6969 TIMING: 42796000 CPU: 15948.9, 0.00846873/step Wall: 15948.9, 0.00846873/step, 16.9469 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42796000 1813.7241 10465.2280 6866.8938 87.1316 -68004.2314 -555.6197 0.0000 0.0000 21775.0547 -27551.8189 307.7143 -49326.8737 -27384.0084 309.1547 122.4688 110.9697 309912.3452 -5.8812 -6.8589 PRESSURE: 42796500 570.109 -29.3828 122.757 -29.3828 828.199 -210.05 122.757 -210.05 299.253 GPRESSURE: 42796500 503.653 22.8939 50.7068 -134.092 877.655 -302.9 71.7752 -197.126 365.447 PRESSAVG: 42796500 41.5878 12.0968 85.0751 12.0968 -71.0969 45.9039 85.0751 45.9039 -31.4897 GPRESSAVG: 42796500 42.2456 10.5407 84.9256 14.0444 -70.338 48.1325 83.867 43.5021 -31.3216 TIMING: 42796500 CPU: 15953.1, 0.00847304/step Wall: 15953.1, 0.00847303/step, 16.9543 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42796500 1875.0686 10280.6043 6836.0747 77.9659 -68120.4149 -367.9433 0.0000 0.0000 21786.6763 -27631.9684 307.8785 -49418.6447 -27455.3795 307.8068 565.8536 582.2520 312085.9044 -20.3329 -19.8047 PRESSURE: 42797000 -123.096 -44.3093 361.993 -44.3093 64.2631 -39.5682 361.993 -39.5682 -659.95 GPRESSURE: 42797000 -160.28 138.31 224.231 -56.3673 44.9958 -100.006 154.793 -146.03 -519.757 PRESSAVG: 42797000 18.4416 -27.703 -2.55953 -27.703 22.0867 -24.374 -2.55953 -24.374 29.5805 GPRESSAVG: 42797000 17.8724 -27.0558 -2.41604 -28.1506 21.9491 -25.6439 -2.77197 -22.272 29.2647 TIMING: 42797000 CPU: 15957.3, 0.00844123/step Wall: 15957.3, 0.00844123/step, 16.8895 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42797000 1899.7879 10243.6694 6891.8829 85.8262 -67791.5817 -493.2210 0.0000 0.0000 21950.2164 -27213.4199 310.1896 -49163.6363 -27043.6525 309.7172 -239.5942 -211.6802 312248.8910 23.3696 23.0287 LDB: ============= START OF LOAD BALANCING ============== 15960.4 LDB: ============== END OF LOAD BALANCING =============== 15960.4 LDB: =============== DONE WITH MIGRATION ================ 15960.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15960.7 LDB: Largest compute 128 load 0.040713 is 13.8% of average load 0.294682 LDB: Average compute 0.010139 is 3.4% of average load 0.294682 LDB: TIME 15960.7 LOAD: AVG 0.294682 MAX 0.325271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15960.7 LOAD: AVG 0.294682 MAX 0.325271 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15960.7 LOAD: AVG 0.294682 MAX 0.310807 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15960.7 LDB: =============== DONE WITH MIGRATION ================ 15960.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42797500 220.585 221.684 32.5766 221.684 335.171 -556.866 32.5766 -556.866 257.716 GPRESSURE: 42797500 246.243 273.223 98.9223 401.73 320.978 -466.06 241.245 -736.902 292.983 PRESSAVG: 42797500 -8.01912 47.1906 -33.3266 47.1906 -9.80156 -48.2005 -33.3266 -48.2005 16.0107 GPRESSAVG: 42797500 -7.38303 48.6159 -32.7824 47.2304 -9.67422 -46.8216 -32.8444 -49.2342 16.0484 TIMING: 42797500 CPU: 15961.5, 0.00833002/step Wall: 15961.5, 0.00833002/step, 16.6658 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42797500 1848.8180 10426.0090 6858.8028 99.2618 -67678.3876 -541.5845 0.0000 0.0000 21933.6699 -27053.4106 309.9558 -48987.0806 -26881.3378 310.7887 271.1574 286.7347 311797.5312 -0.6033 -0.3363 PRESSURE: 42798000 110.936 -15.6122 -214.568 -15.6122 -108.193 54.1899 -214.568 54.1899 -196.246 GPRESSURE: 42798000 207.407 -153.943 -258.323 -110.748 -114.35 106.058 -213.218 54.3185 -229.632 PRESSAVG: 42798000 -7.17552 29.4596 34.0946 29.4596 -16.8729 44.3667 34.0946 44.3667 10.7618 GPRESSAVG: 42798000 -6.40418 30.4687 31.0909 29.0311 -16.7553 43.4757 34.3861 44.7101 11.6488 TIMING: 42798000 CPU: 15965.7, 0.00836329/step Wall: 15965.7, 0.00836329/step, 16.7312 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42798000 1824.4390 10244.4720 6814.9434 89.0173 -67559.5100 -612.1499 0.0000 0.0000 21965.4915 -27233.2968 310.4055 -49198.7883 -27055.5229 310.2851 -64.5010 -45.5248 310740.1374 -4.4289 -3.8369 PRESSURE: 42798500 -136.64 -174.34 18.7241 -174.34 37.1072 5.65694 18.7241 5.65694 181.833 GPRESSURE: 42798500 -16.6276 -161.526 91.0044 -227.359 -151.182 32.9178 131.652 137.114 318.747 PRESSAVG: 42798500 -26.0547 -31.8149 -24.7539 -31.8149 0.63625 96.2466 -24.7539 96.2466 9.80509 GPRESSAVG: 42798500 -25.1841 -33.0064 -23.4493 -31.2021 -1.52538 95.1688 -23.7418 96.6553 10.6059 TIMING: 42798500 CPU: 15969.9, 0.00841839/step Wall: 15969.9, 0.00841839/step, 16.8403 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42798500 1865.0608 10463.1465 6873.1951 83.2652 -67846.4550 -574.8440 0.0000 0.0000 22126.1882 -27010.4432 312.6763 -49136.6314 -26825.7708 310.8797 27.4334 50.3123 311538.4352 -5.2044 -5.3678 LDB: ============= START OF LOAD BALANCING ============== 15973.8 LDB: ============== END OF LOAD BALANCING =============== 15973.8 LDB: =============== DONE WITH MIGRATION ================ 15973.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15974.1 LDB: Largest compute 952 load 0.041236 is 13.9% of average load 0.296313 LDB: Average compute 0.010193 is 3.4% of average load 0.296313 LDB: TIME 15974.1 LOAD: AVG 0.296313 MAX 0.31752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15974.1 LOAD: AVG 0.296313 MAX 0.31752 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15974.1 LOAD: AVG 0.296313 MAX 0.312505 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15974.1 LDB: =============== DONE WITH MIGRATION ================ 15974.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42799000 -643.488 66.1551 322.947 66.1551 -256.43 -173.012 322.947 -173.012 -233.958 GPRESSURE: 42799000 -735.094 -5.70905 249.114 127.299 -164.404 -118.041 8.88441 -13.3507 -203.714 PRESSAVG: 42799000 -102.454 43.164 0.153197 43.164 94.9559 -39.7641 0.153197 -39.7641 -26.5048 GPRESSAVG: 42799000 -101.506 40.0819 0.69071 42.6457 93.1657 -39.0653 0.0375556 -39.6896 -24.4183 TIMING: 42799000 CPU: 15974.1, 0.00846567/step Wall: 15974.1, 0.00846567/step, 16.9337 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42799000 1896.1065 10262.9614 6844.3263 92.4902 -67657.7496 -649.4541 0.0000 0.0000 22014.4664 -27196.8528 311.0975 -49211.3193 -27015.5799 311.3993 -377.9586 -367.7374 311648.9828 -11.3342 -10.9197 PRESSURE: 42799500 -63.6498 46.5845 -14.5015 46.5845 -2.87977 -38.7814 -14.5015 -38.7814 72.3859 GPRESSURE: 42799500 -70.0726 -50.8973 56.2655 126.121 167.141 -73.6555 83.4333 -169.444 -29.1204 PRESSAVG: 42799500 -75.9598 -11.5097 35.6098 -11.5097 53.4413 80.0162 35.6098 80.0162 -23.0711 GPRESSAVG: 42799500 -77.0651 -9.84402 36.3795 -10.9908 54.8147 80.1598 38.2475 82.0496 -22.9128 TIMING: 42799500 CPU: 15978.3, 0.00844628/step Wall: 15978.3, 0.00844628/step, 16.8937 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42799500 1852.6060 10275.6440 6850.0487 78.8371 -67673.8978 -519.5579 0.0000 0.0000 21887.4057 -27248.9142 309.3020 -49136.3198 -27070.5965 310.1551 1.9521 22.6494 311297.4141 -15.1965 -15.0544 WRITING COORDINATES TO DCD FILE AT STEP 42800000 WRITING COORDINATES TO RESTART FILE AT STEP 42800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42800000 -458.385 70.5558 -312.878 70.5558 59.598 5.56981 -312.878 5.56981 -666.415 GPRESSURE: 42800000 -212.835 69.6324 -437.031 -73.8191 -68.2377 15.7711 -227.226 115.99 -739.525 PRESSAVG: 42800000 28.0259 45.3841 -3.95162 45.3841 -47.9444 2.92169 -3.95162 2.92169 -33.2316 GPRESSAVG: 42800000 29.9261 47.3615 -3.2623 43.5386 -49.4859 4.22375 -3.77894 1.21752 -32.1391 TIMING: 42800000 CPU: 15982.5, 0.00842182/step Wall: 15982.5, 0.00842182/step, 16.8436 hours remaining, 3839.140625 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: 42800000 1831.5241 10348.5891 6866.8818 81.2257 -67704.6910 -618.0810 0.0000 0.0000 21930.2825 -27264.2689 309.9079 -49194.5514 -27091.2446 309.9268 -355.0676 -340.1991 312131.7850 -17.7167 -17.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42800000 LDB: ============= START OF LOAD BALANCING ============== 15987.3 LDB: ============== END OF LOAD BALANCING =============== 15987.3 LDB: =============== DONE WITH MIGRATION ================ 15987.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15987.6 LDB: Largest compute 952 load 0.040154 is 13.5% of average load 0.296532 LDB: Average compute 0.010192 is 3.4% of average load 0.296532 LDB: TIME 15987.6 LOAD: AVG 0.296532 MAX 0.330066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 15987.6 LOAD: AVG 0.296532 MAX 0.330066 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 15987.6 LOAD: AVG 0.296532 MAX 0.312736 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 15987.6 LDB: =============== DONE WITH MIGRATION ================ 15987.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42800500 404.522 79.761 -45.4589 79.761 7.11656 93.5827 -45.4589 93.5827 57.8175 GPRESSURE: 42800500 403.714 152.647 -91.7042 20.0904 7.16618 41.6885 30.4101 187.787 86.1945 PRESSAVG: 42800500 33.7671 30.0047 20.1876 30.0047 11.1079 91.7192 20.1876 91.7192 7.81249 GPRESSAVG: 42800500 32.9542 31.9065 21.4115 30.043 11.8981 88.6777 19.0296 91.5033 8.83556 TIMING: 42800500 CPU: 15986.7, 0.00841279/step Wall: 15986.7, 0.00841279/step, 16.8244 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42800500 1860.4575 10301.2193 6848.8274 84.6392 -67482.4786 -646.1464 0.0000 0.0000 21921.2564 -27112.2253 309.7803 -49033.4817 -26944.5540 310.6183 156.4852 165.6914 311916.3881 17.5625 17.8960 PRESSURE: 42801000 -18.9327 -342.858 -272.374 -342.858 -319.102 102.551 -272.374 102.551 -706.614 GPRESSURE: 42801000 -76.8294 -243.407 -438.158 -161.358 -257.859 35.9629 -161.406 247.739 -558.815 PRESSAVG: 42801000 20.8043 -50.7312 -49.7359 -50.7312 -44.2711 23.0612 -49.7359 23.0612 -13.0396 GPRESSAVG: 42801000 20.929 -51.0714 -49.0043 -50.8966 -42.4961 23.3715 -50.2423 22.3105 -12.4598 TIMING: 42801000 CPU: 15990.9, 0.0083175/step Wall: 15990.9, 0.00831749/step, 16.6327 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42801000 1885.4789 10363.9655 6871.2047 74.7470 -67580.4075 -638.0685 0.0000 0.0000 21968.4750 -27054.6050 310.4476 -49023.0800 -26880.6471 310.9805 -348.2165 -297.8345 311776.5976 -12.1688 -11.3423 PRESSURE: 42801500 317.027 110.166 200.087 110.166 257.528 -59.9479 200.087 -59.9479 266.66 GPRESSURE: 42801500 366.512 -182.499 76.419 160.053 271.482 -26.6187 181.832 -23.6793 252.125 PRESSAVG: 42801500 31.7487 32.9916 -21.1423 32.9916 27.8902 -14.3076 -21.1423 -14.3076 -20.529 GPRESSAVG: 42801500 33.7735 31.8932 -22.9974 34.0339 26.2774 -13.2878 -22.4697 -14.8862 -20.2005 TIMING: 42801500 CPU: 15995.1, 0.00839257/step Wall: 15995.1, 0.00839257/step, 16.7816 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42801500 1912.0842 10404.8290 6835.0691 79.1503 -67718.1895 -607.1733 0.0000 0.0000 21908.7988 -27185.4314 309.6043 -49094.2302 -27005.8114 310.9693 280.4051 296.7062 310349.2788 13.0366 13.2835 LDB: ============= START OF LOAD BALANCING ============== 16000.7 LDB: ============== END OF LOAD BALANCING =============== 16000.7 LDB: =============== DONE WITH MIGRATION ================ 16000.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16001 LDB: Largest compute 952 load 0.039459 is 13.4% of average load 0.295050 LDB: Average compute 0.010141 is 3.4% of average load 0.295050 LDB: TIME 16001.1 LOAD: AVG 0.29505 MAX 0.324221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16001.1 LOAD: AVG 0.29505 MAX 0.324221 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16001.1 LOAD: AVG 0.29505 MAX 0.310422 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16001.1 LDB: =============== DONE WITH MIGRATION ================ 16001.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42802000 -1002.82 -208.62 134.688 -208.62 -425.333 82.1759 134.688 82.1759 -944.703 GPRESSURE: 42802000 -1010.68 -249.377 280.303 -95.0985 -463.395 195.213 65.5891 12.5902 -946.248 PRESSAVG: 42802000 44.1549 88.2467 15.735 88.2467 -50.7013 -14.4674 15.735 -14.4674 -11.6113 GPRESSAVG: 42802000 46.382 87.7453 15.7432 88.7078 -50.2293 -15.8483 17.2833 -13.2204 -11.7493 TIMING: 42802000 CPU: 15999.3, 0.00847734/step Wall: 15999.3, 0.00847734/step, 16.95 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42802000 1858.6745 10429.0398 6797.1062 80.5373 -67337.0024 -764.1476 0.0000 0.0000 21874.0382 -27061.7540 309.1131 -48935.7922 -26888.4599 311.0491 -790.9537 -806.7744 314075.4417 -6.0526 -5.1989 PRESSURE: 42802500 183.775 161.91 78.7791 161.91 520.781 185.204 78.7791 185.204 322.973 GPRESSURE: 42802500 327.212 209.65 87.4728 176.81 348.302 144.519 135.313 315.683 368.498 PRESSAVG: 42802500 -0.0583375 21.2613 36.6555 21.2613 53.4539 44.5481 36.6555 44.5481 -19.7526 GPRESSAVG: 42802500 1.15986 20.8261 35.8481 23.4692 51.7944 45.3118 38.6601 42.4755 -18.7511 TIMING: 42802500 CPU: 16003.5, 0.00840483/step Wall: 16003.5, 0.00840483/step, 16.8038 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42802500 1869.9567 10438.8758 6882.9020 88.1413 -67898.7628 -411.8600 0.0000 0.0000 22060.4565 -26970.2905 311.7474 -49030.7470 -26802.3664 311.9661 342.5096 348.0042 310405.9278 11.2143 11.4010 PRESSURE: 42803000 -105.062 458.567 -391.632 458.567 250.114 -29.4523 -391.632 -29.4523 -113.642 GPRESSURE: 42803000 -29.7836 226.247 -341.623 195.07 314.355 44.7419 -370.422 -155.525 -200.246 PRESSAVG: 42803000 5.33679 60.9951 -0.00459788 60.9951 -7.63947 -11.6414 -0.00459787 -11.6414 28.3085 GPRESSAVG: 42803000 4.15957 62.011 1.91812 61.6283 -6.25551 -12.4827 -0.191714 -12.2312 26.4935 TIMING: 42803000 CPU: 16007.7, 0.00839327/step Wall: 16007.7, 0.00839327/step, 16.7795 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42803000 1911.6433 10391.4020 6828.2491 76.9147 -67696.2221 -525.3822 0.0000 0.0000 21884.5281 -27128.8672 309.2613 -49013.3953 -26959.2519 311.6032 10.4700 28.1083 312165.5664 8.6686 8.1325 PRESSURE: 42803500 -370.524 252.186 183.565 252.186 -255.633 -225.321 183.565 -225.321 158.191 GPRESSURE: 42803500 -187.986 241.297 177.91 117.171 -260.567 -241.777 245.057 -107.108 43.3894 PRESSAVG: 42803500 -27.0451 14.8916 -30.2705 14.8916 -11.0342 -5.3417 -30.2705 -5.3417 19.9937 GPRESSAVG: 42803500 -26.7438 16.4302 -30.3794 13.7815 -11.3908 -4.78473 -28.3948 -5.42284 21.283 TIMING: 42803500 CPU: 16011.9, 0.00836776/step Wall: 16011.9, 0.00836776/step, 16.7274 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42803500 1797.6558 10381.7263 6870.0238 79.4471 -67938.3029 -355.0617 0.0000 0.0000 21904.9723 -27259.5394 309.5502 -49164.5117 -27087.3525 309.7036 -155.9884 -135.0545 311753.8259 -6.0285 -5.6172 LDB: ============= START OF LOAD BALANCING ============== 16014.1 LDB: ============== END OF LOAD BALANCING =============== 16014.1 LDB: =============== DONE WITH MIGRATION ================ 16014.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16014.5 LDB: Largest compute 754 load 0.041265 is 14.0% of average load 0.295746 LDB: Average compute 0.010180 is 3.4% of average load 0.295746 LDB: TIME 16014.5 LOAD: AVG 0.295746 MAX 0.316684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16014.5 LOAD: AVG 0.295746 MAX 0.316684 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16014.5 LOAD: AVG 0.295746 MAX 0.311961 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16014.5 LDB: =============== DONE WITH MIGRATION ================ 16014.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42804000 238.58 342.123 -57.2527 342.123 380.049 95.1777 -57.2527 95.1777 -353.921 GPRESSURE: 42804000 381.69 447.504 98.59 276.113 372.603 76.8883 -76.6623 213.13 -400.191 PRESSAVG: 42804000 15.857 -10.1323 19.361 -10.1323 12.8978 5.74884 19.361 5.74884 -22.8376 GPRESSAVG: 42804000 17.5018 -11.0416 20.7043 -8.9604 12.7613 3.41011 17.391 7.57088 -22.9766 TIMING: 42804000 CPU: 16016.1, 0.00833719/step Wall: 16016.1, 0.00833719/step, 16.6651 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42804000 1834.9728 10328.7110 6880.5431 80.6233 -67352.3606 -729.2596 0.0000 0.0000 21909.9807 -27046.7893 309.6210 -48956.7700 -26876.1554 310.0070 88.2356 118.0343 312866.6886 1.9724 2.4289 PRESSURE: 42804500 759.912 354.745 370.257 354.745 551.735 27.6128 370.257 27.6128 742.784 GPRESSURE: 42804500 736.485 349.405 265.523 303.259 549.406 293.967 419.494 -91.8129 787.033 PRESSAVG: 42804500 11.7853 85.9967 16.1391 85.9967 10.9191 21.5798 16.1391 21.5798 -1.22797 GPRESSAVG: 42804500 9.75733 82.6834 16.1392 83.6749 11.0872 22.8972 16.8174 21.4267 -1.37458 TIMING: 42804500 CPU: 16020.3, 0.0083461/step Wall: 16020.3, 0.0083461/step, 16.6818 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42804500 1898.4674 10274.5821 6887.5681 83.5442 -67881.4128 -410.8708 0.0000 0.0000 21941.0871 -27207.0347 310.0606 -49148.1218 -27029.9478 310.5583 684.8105 690.9745 312032.1149 7.1588 6.4900 WRITING COORDINATES TO DCD FILE AT STEP 42805000 WRITING COORDINATES TO RESTART FILE AT STEP 42805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42805000 382.961 -545.006 12.7805 -545.006 321.802 109.335 12.7805 109.335 160.756 GPRESSURE: 42805000 326.223 -313.614 32.5718 -178.728 485.948 72.5878 -33.6602 228.747 148.016 PRESSAVG: 42805000 -98.4252 78.3134 -14.0497 78.3134 97.7314 108.125 -14.0497 108.125 -3.83075 GPRESSAVG: 42805000 -98.1279 79.0446 -12.8832 77.1665 97.2733 106.808 -14.9489 109.863 -4.50959 TIMING: 42805000 CPU: 16024.5, 0.00840999/step Wall: 16024.5, 0.00841/step, 16.8083 hours remaining, 3839.140625 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: 42805000 1868.6489 10291.8761 6865.7102 78.3274 -67526.5684 -525.8651 0.0000 0.0000 21773.7935 -27174.0773 307.6965 -48947.8708 -27007.4097 309.6258 288.5062 320.0624 312981.0124 -1.5082 -1.7881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42805000 LDB: ============= START OF LOAD BALANCING ============== 16027.5 LDB: ============== END OF LOAD BALANCING =============== 16027.5 LDB: =============== DONE WITH MIGRATION ================ 16027.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16027.9 LDB: Largest compute 754 load 0.040401 is 13.7% of average load 0.294334 LDB: Average compute 0.010106 is 3.4% of average load 0.294334 LDB: TIME 16027.9 LOAD: AVG 0.294334 MAX 0.322112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16027.9 LOAD: AVG 0.294334 MAX 0.322112 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16027.9 LOAD: AVG 0.294334 MAX 0.310331 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16027.9 LDB: =============== DONE WITH MIGRATION ================ 16027.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42805500 -452.001 -219.286 0.649639 -219.286 -144.202 -211.08 0.649639 -211.08 -266.265 GPRESSURE: 42805500 -343.664 -235.585 204.375 -322.225 -309.916 -211.894 -124.004 -252.626 -227.401 PRESSAVG: 42805500 -17.0779 -9.96585 6.09321 -9.96585 -27.1861 41.276 6.09321 41.276 3.0442 GPRESSAVG: 42805500 -20.4687 -10.6825 6.84287 -8.98903 -26.5387 41.5907 6.82673 40.856 2.21142 TIMING: 42805500 CPU: 16028.7, 0.00840518/step Wall: 16028.7, 0.00840518/step, 16.7975 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42805500 1896.1336 10386.4568 6880.2897 77.8377 -67492.4800 -730.2320 0.0000 0.0000 21897.7505 -27084.2437 309.4482 -48981.9942 -26921.3965 308.8887 -287.4892 -293.6606 312657.5126 -13.7399 -14.9320 PRESSURE: 42806000 -156.651 -46.7723 -119.273 -46.7723 -199.502 -157.342 -119.273 -157.342 111.187 GPRESSURE: 42806000 -264.022 -114.959 -230.729 -15.1775 -267.206 24.7927 -104.613 -18.1124 357.96 PRESSAVG: 42806000 36.6736 -10.6857 -4.0678 -10.6857 -27.7904 -11.1181 -4.0678 -11.1181 8.38262 GPRESSAVG: 42806000 37.7604 -8.5123 -3.0893 -8.87212 -30.3492 -11.453 -2.83546 -11.4368 8.25539 TIMING: 42806000 CPU: 16032.9, 0.00843551/step Wall: 16032.9, 0.00843551/step, 16.857 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42806000 1857.1335 10348.4788 6829.7797 88.8419 -67641.3442 -519.4710 0.0000 0.0000 21868.7528 -27167.8286 309.0384 -49036.5814 -26988.3219 309.9497 -81.6554 -57.7563 312934.9424 5.7553 5.2222 PRESSURE: 42806500 21.2241 33.7039 -281.792 33.7039 -593.167 -171.418 -281.792 -171.418 -617.543 GPRESSURE: 42806500 -202.294 -74.0948 -182.386 294.732 -444.606 -198.149 -229.119 -151.225 -550.212 PRESSAVG: 42806500 -7.79556 -5.70442 11.5298 -5.70442 20.9531 17.8396 11.5298 17.8396 -18.2294 GPRESSAVG: 42806500 -9.43572 -6.11106 12.0133 -5.19797 20.9787 18.7471 12.9662 16.7583 -19.6411 TIMING: 42806500 CPU: 16037.1, 0.00852931/step Wall: 16037.1, 0.00852931/step, 17.0432 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42806500 1909.7832 10240.3561 6830.4079 91.5181 -67494.8484 -711.0364 0.0000 0.0000 21891.5864 -27242.2331 309.3611 -49133.8195 -27066.9100 310.0331 -396.4953 -399.0373 312470.8446 -1.6906 -2.6994 LDB: ============= START OF LOAD BALANCING ============== 16041.1 LDB: ============== END OF LOAD BALANCING =============== 16041.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16041.1 LDB: ============= START OF LOAD BALANCING ============== 16041.4 LDB: Largest compute 754 load 0.041520 is 14.0% of average load 0.295714 LDB: Average compute 0.010187 is 3.4% of average load 0.295714 LDB: TIME 16041.4 LOAD: AVG 0.295714 MAX 0.319586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16041.4 LOAD: AVG 0.295714 MAX 0.319586 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16041.4 LOAD: AVG 0.295714 MAX 0.311648 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16041.4 LDB: =============== DONE WITH MIGRATION ================ 16041.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42807000 -333.868 -194.284 -22.9612 -194.284 -576.529 -151.764 -22.9612 -151.764 -369.624 GPRESSURE: 42807000 -407.218 -323.126 96.3695 126.629 -494.83 -35.1406 -158.724 -157.324 -298.415 PRESSAVG: 42807000 -35.6859 -31.9016 -44.2336 -31.9016 -1.74481 -19.0446 -44.2336 -19.0446 -1.80368 GPRESSAVG: 42807000 -34.5282 -30.5453 -43.4997 -31.4787 -2.39074 -18.449 -45.0146 -18.7699 -1.05746 TIMING: 42807000 CPU: 16041.3, 0.00839839/step Wall: 16041.3, 0.00839839/step, 16.7804 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42807000 1899.6143 10383.9925 6808.7336 75.6641 -67515.8792 -775.9422 0.0000 0.0000 21911.9747 -27211.8421 309.6492 -49123.8168 -27044.5019 309.4285 -426.6736 -400.1543 311348.7142 -13.0781 -12.6588 PRESSURE: 42807500 -110.155 197.682 449.888 197.682 159.02 295.541 449.888 295.541 -48.6507 GPRESSURE: 42807500 -170.264 -62.6614 559.375 176.094 156.217 280.092 544.773 160.737 26.029 PRESSAVG: 42807500 10.6686 -49.7745 34.8709 -49.7745 -19.5576 -1.233 34.8709 -1.233 2.46538 GPRESSAVG: 42807500 8.84521 -51.1355 33.9315 -52.0979 -19.3476 -1.74749 35.5293 -2.66988 2.94408 TIMING: 42807500 CPU: 16045.5, 0.00832347/step Wall: 16045.5, 0.00832347/step, 16.6296 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42807500 1920.8840 10414.8947 6860.4368 83.5149 -67814.2630 -510.9853 0.0000 0.0000 21928.3150 -27117.2030 309.8801 -49045.5180 -26935.5510 310.6417 0.0715 3.9940 311818.7160 -2.1412 -2.5194 PRESSURE: 42808000 -66.229 -21.511 80.5551 -21.511 -106.394 161.495 80.5551 161.495 466.152 GPRESSURE: 42808000 33.413 94.7881 113.72 -172.126 -203.873 108.796 -24.7318 208.021 505.161 PRESSAVG: 42808000 1.81414 -70.2679 -30.7409 -70.2679 -9.99036 -22.7475 -30.7409 -22.7475 -4.51433 GPRESSAVG: 42808000 1.98224 -70.8262 -30.7619 -69.991 -10.553 -21.2237 -33.269 -23.7025 -4.59435 TIMING: 42808000 CPU: 16049.7, 0.0083517/step Wall: 16049.7, 0.0083517/step, 16.6848 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42808000 1801.0889 10358.9885 6816.5361 79.5396 -67661.6540 -480.9701 0.0000 0.0000 22005.9183 -27080.5526 310.9767 -49086.4710 -26910.8930 310.4367 97.8430 111.5671 312010.5207 -4.2302 -4.3884 LDB: ============= START OF LOAD BALANCING ============== 16054.4 LDB: ============== END OF LOAD BALANCING =============== 16054.4 LDB: =============== DONE WITH MIGRATION ================ 16054.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16054.8 LDB: Largest compute 952 load 0.042933 is 14.6% of average load 0.294810 LDB: Average compute 0.010162 is 3.4% of average load 0.294810 LDB: TIME 16054.8 LOAD: AVG 0.29481 MAX 0.317327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16054.8 LOAD: AVG 0.29481 MAX 0.317327 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16054.8 LOAD: AVG 0.29481 MAX 0.310542 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16054.8 LDB: =============== DONE WITH MIGRATION ================ 16054.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42808500 -413.289 530.932 76.056 530.932 35.4815 -27.0946 76.056 -27.0946 49.072 GPRESSURE: 42808500 -426.405 463.558 65.745 182.711 158.101 101.872 -2.71319 66.1544 77.1252 PRESSAVG: 42808500 -47.967 -29.7514 -15.1872 -29.7514 6.89386 22.21 -15.1872 22.21 -11.8731 GPRESSAVG: 42808500 -48.0857 -28.1963 -15.2846 -27.0634 7.8733 22.3782 -14.783 22.5915 -10.2516 TIMING: 42808500 CPU: 16053.9, 0.00838305/step Wall: 16053.9, 0.00838305/step, 16.7463 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42808500 1848.9520 10279.8064 6811.2776 98.3714 -67732.9771 -574.6065 0.0000 0.0000 22074.9672 -27194.2089 311.9525 -49269.1761 -27008.8828 311.1620 -109.5786 -63.7263 312184.8200 -17.6488 -16.8213 PRESSURE: 42809000 -145.153 52.6979 -262.046 52.6979 -840.187 -171.623 -262.046 -171.623 -475.258 GPRESSURE: 42809000 -131.217 199.554 -299.805 -41.3372 -843.884 -138.071 -168.821 -114.134 -441.704 PRESSAVG: 42809000 15.9381 0.269059 -49.1632 0.269059 0.221831 58.2936 -49.1632 58.2936 -21.263 GPRESSAVG: 42809000 18.6002 1.26026 -50.9481 -1.69903 -1.10172 57.6767 -50.8277 58.9489 -22.8774 TIMING: 42809000 CPU: 16058.1, 0.00835792/step Wall: 16058.1, 0.00835792/step, 16.6949 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42809000 1853.1626 10406.1695 6899.5901 86.4514 -67696.9647 -665.7278 0.0000 0.0000 21837.9997 -27279.3194 308.6038 -49117.3191 -27105.8137 310.3972 -486.8660 -472.2680 311228.1067 -1.7010 -1.7930 PRESSURE: 42809500 126.752 146.412 -210.468 146.412 -186.175 160.837 -210.468 160.837 -132.519 GPRESSURE: 42809500 132.558 266.976 -97.3721 108.51 -124.622 128.197 -149.508 214.374 -154.671 PRESSAVG: 42809500 -21.7757 -34.5675 48.974 -34.5675 -9.59532 62.3303 48.974 62.3303 21.4068 GPRESSAVG: 42809500 -23.1437 -32.9792 50.6218 -34.978 -8.59372 60.6588 46.8878 65.4165 21.6753 TIMING: 42809500 CPU: 16062.2, 0.0083877/step Wall: 16062.2, 0.0083877/step, 16.7533 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42809500 1904.2899 10522.8525 6853.6369 73.9451 -67876.4328 -580.8353 0.0000 0.0000 21903.5386 -27199.0052 309.5300 -49102.5437 -27028.8070 309.6049 -63.9806 -48.9115 311344.3343 -3.3214 -3.3540 LDB: ============= START OF LOAD BALANCING ============== 16067.8 LDB: ============== END OF LOAD BALANCING =============== 16067.8 LDB: =============== DONE WITH MIGRATION ================ 16067.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16068.2 LDB: Largest compute 128 load 0.039299 is 13.3% of average load 0.295024 LDB: Average compute 0.010168 is 3.4% of average load 0.295024 LDB: TIME 16068.2 LOAD: AVG 0.295024 MAX 0.318756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16068.2 LOAD: AVG 0.295024 MAX 0.318756 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16068.2 LOAD: AVG 0.295024 MAX 0.310143 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16068.2 LDB: =============== DONE WITH MIGRATION ================ 16068.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42810000 WRITING COORDINATES TO RESTART FILE AT STEP 42810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42810000 -228.008 -266.712 184.521 -266.712 -508.223 -156.716 184.521 -156.716 508.439 GPRESSURE: 42810000 -61.0615 -148.957 107.621 -208.512 -363.942 -0.794301 271.794 -373.553 308.403 PRESSAVG: 42810000 -29.3326 -36.505 14.794 -36.505 28.26 9.63 14.794 9.63 -6.93367 GPRESSAVG: 42810000 -29.4021 -37.7161 13.1865 -35.5973 29.7235 10.6852 14.797 8.70808 -7.58175 TIMING: 42810000 CPU: 16066.4, 0.00839492/step Wall: 16066.4, 0.00839492/step, 16.7665 hours remaining, 3839.140625 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: 42810000 1895.5900 10284.4341 6903.5558 75.8685 -68009.7884 -469.3658 0.0000 0.0000 21964.4217 -27355.2841 310.3903 -49319.7058 -27180.9187 310.4597 -75.9307 -38.8670 310585.7287 -2.6688 -2.4201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42810000 PRESSURE: 42810500 -445.894 -403.702 15.5961 -403.702 -134.983 -162.645 15.5961 -162.645 148.454 GPRESSURE: 42810500 -346.835 -383.43 135.791 -371.217 -50.909 -269.359 -201.478 -62.2604 57.0634 PRESSAVG: 42810500 -74.0094 -7.59413 -52.1165 -7.59413 33.5402 14.8186 -52.1165 14.8186 1.3282 GPRESSAVG: 42810500 -74.1707 -5.86536 -52.1779 -6.73566 34.2689 14.4188 -53.1642 14.4084 2.92434 TIMING: 42810500 CPU: 16070.6, 0.00835652/step Wall: 16070.6, 0.00835652/step, 16.6887 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42810500 1857.0745 10364.1539 6862.5209 84.4734 -67792.7509 -579.7728 0.0000 0.0000 22080.5057 -27123.7952 312.0308 -49204.3009 -26952.2198 310.3968 -144.1409 -113.5603 312101.5737 -13.0470 -12.3258 PRESSURE: 42811000 -679.635 -203.315 -42.2094 -203.315 -174.688 38.2723 -42.2094 38.2723 -267.464 GPRESSURE: 42811000 -572.256 -303.003 -99.5121 -271.498 -357.958 128.595 -97.3218 73.461 -126.52 PRESSAVG: 42811000 -6.72362 -57.582 -59.816 -57.582 42.3062 5.60746 -59.816 5.60746 12.8352 GPRESSAVG: 42811000 -6.60852 -59.1038 -59.0314 -58.1008 41.6955 5.23268 -57.7993 3.79869 12.0358 TIMING: 42811000 CPU: 16074.8, 0.00839016/step Wall: 16074.8, 0.00839017/step, 16.7547 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42811000 1882.7696 10398.0811 6833.2895 87.9933 -67589.3496 -833.5958 0.0000 0.0000 22140.5399 -27080.2718 312.8791 -49220.8118 -26900.7255 310.9222 -373.9290 -352.2450 311125.9692 16.1393 15.7076 PRESSURE: 42811500 290.807 262.22 -205.179 262.22 132.76 127.137 -205.179 127.137 320.39 GPRESSURE: 42811500 332 279.121 -213.811 436.009 275.26 92.1064 -75.9637 -56.1726 236.509 PRESSAVG: 42811500 -7.22645 -14.791 4.00648 -14.791 27.6262 47.1942 4.00648 47.1942 -2.7353 GPRESSAVG: 42811500 -8.15335 -14.0557 1.70571 -16.2055 26.6905 47.5057 3.84788 46.852 -4.4814 TIMING: 42811500 CPU: 16079, 0.00837101/step Wall: 16079, 0.00837101/step, 16.7153 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42811500 1828.5066 10313.0526 6827.8043 79.9338 -67540.6416 -555.9223 0.0000 0.0000 21757.2026 -27290.0640 307.4620 -49047.2666 -27120.0099 310.2730 247.9854 281.2563 311022.4979 5.8882 4.6852 LDB: ============= START OF LOAD BALANCING ============== 16081.2 LDB: ============== END OF LOAD BALANCING =============== 16081.2 LDB: =============== DONE WITH MIGRATION ================ 16081.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16081.6 LDB: Largest compute 952 load 0.038704 is 13.1% of average load 0.295124 LDB: Average compute 0.010154 is 3.4% of average load 0.295124 LDB: TIME 16081.6 LOAD: AVG 0.295124 MAX 0.320507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16081.6 LOAD: AVG 0.295124 MAX 0.320507 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16081.6 LOAD: AVG 0.295124 MAX 0.311138 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16081.6 LDB: =============== DONE WITH MIGRATION ================ 16081.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42812000 -213.639 807.265 14.337 807.265 468.873 103.393 14.337 103.393 -126.82 GPRESSURE: 42812000 -262.574 627.364 -25.8105 931.297 446.196 10.7278 143.717 155.442 -45.0689 PRESSAVG: 42812000 -3.46318 11.4596 -43.1578 11.4596 -70.4288 -56.9341 -43.1578 -56.9341 18.1929 GPRESSAVG: 42812000 -3.78778 10.3676 -41.2615 13.3404 -69.9512 -57.3464 -44.1571 -55.7864 18.011 TIMING: 42812000 CPU: 16083.2, 0.00834667/step Wall: 16083.2, 0.00834667/step, 16.6655 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42812000 1877.6103 10214.6006 6832.0699 81.5460 -68004.5610 -476.7517 0.0000 0.0000 22007.7812 -27467.7047 311.0031 -49475.4859 -27294.4349 309.1789 42.8047 46.1844 310838.1922 -18.5664 -18.5760 PRESSURE: 42812500 592.153 143.301 77.8757 143.301 384.665 -384.876 77.8757 -384.876 206.923 GPRESSURE: 42812500 667.718 -70.9326 20.3657 255.882 422.356 -326.839 204.107 -141.553 118.307 PRESSAVG: 42812500 12.3558 49.9061 -18.9609 49.9061 22.2175 -11.0466 -18.9609 -11.0466 -47.3355 GPRESSAVG: 42812500 12.1935 47.8837 -19.8445 52.432 25.3289 -11.4083 -18.7285 -11.6907 -46.76 TIMING: 42812500 CPU: 16087.4, 0.0083559/step Wall: 16087.4, 0.0083559/step, 16.6828 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42812500 1864.7231 10445.7262 6828.3614 80.7633 -67737.1140 -571.6392 0.0000 0.0000 21677.3565 -27411.8226 306.3337 -49089.1791 -27245.2750 309.4674 394.5800 402.7936 310000.4159 -4.2541 -3.0792 PRESSURE: 42813000 45.3413 218.013 -61.7889 218.013 -859.011 182.032 -61.7889 182.032 -633.529 GPRESSURE: 42813000 -215.357 81.8904 -60.0205 145.684 -716.689 142.025 -222.984 174.541 -439.695 PRESSAVG: 42813000 21.7621 -44.1263 -13.9555 -44.1263 -2.4714 3.32995 -13.9555 3.32995 -10.9586 GPRESSAVG: 42813000 22.9899 -41.634 -15.0365 -43.3773 -3.7304 4.41641 -13.8638 1.27275 -10.545 TIMING: 42813000 CPU: 16091.5, 0.0083596/step Wall: 16091.5, 0.0083596/step, 16.689 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42813000 1911.7589 10304.3916 6889.4909 82.2563 -67681.8573 -504.3765 0.0000 0.0000 21759.1969 -27239.1392 307.4902 -48998.3361 -27067.8779 309.9851 -482.3996 -457.2471 312269.7617 2.7773 2.9048 LDB: ============= START OF LOAD BALANCING ============== 16094.6 LDB: ============== END OF LOAD BALANCING =============== 16094.6 LDB: =============== DONE WITH MIGRATION ================ 16094.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16094.9 LDB: Largest compute 2937 load 0.040589 is 13.8% of average load 0.294801 LDB: Average compute 0.010123 is 3.4% of average load 0.294801 LDB: TIME 16094.9 LOAD: AVG 0.294801 MAX 0.319498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16094.9 LOAD: AVG 0.294801 MAX 0.319498 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16094.9 LOAD: AVG 0.294801 MAX 0.310403 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16094.9 LDB: =============== DONE WITH MIGRATION ================ 16094.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42813500 72.8439 -139.275 313.344 -139.275 -149.093 185.274 313.344 185.274 -58.0008 GPRESSURE: 42813500 1.32772 -17.8713 177.691 -65.8128 -151.371 -34.9134 313.509 -4.3925 48.1035 PRESSAVG: 42813500 -14.7209 3.55911 -8.77003 3.55911 10.2688 -39.4721 -8.77003 -39.4721 -9.0554 GPRESSAVG: 42813500 -13.5207 3.1418 -9.99395 0.449868 9.11908 -38.4553 -10.6153 -38.7355 -7.95872 TIMING: 42813500 CPU: 16095.7, 0.0083797/step Wall: 16095.7, 0.0083797/step, 16.728 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42813500 1876.4131 10247.9947 6921.5904 91.3640 -67539.8830 -594.9617 0.0000 0.0000 22040.6161 -26956.8664 311.4671 -48997.4825 -26782.2954 309.6332 -44.7499 -33.9800 312038.1816 -4.5025 -4.1201 PRESSURE: 42814000 282.039 -24.6148 -308.381 -24.6148 -373.709 34.1921 -308.381 34.1921 163.615 GPRESSURE: 42814000 117.248 -24.8168 -428.005 -17.3673 -290.667 -11.4643 -306.725 -68.4378 263.744 PRESSAVG: 42814000 -29.7504 -21.0622 -43.4818 -21.0622 37.8349 10.9735 -43.4818 10.9735 13.6191 GPRESSAVG: 42814000 -29.7182 -21.6796 -44.1139 -19.2319 40.0888 12.1485 -40.9852 11.118 15.1456 TIMING: 42814000 CPU: 16099.9, 0.00835399/step Wall: 16099.9, 0.00835399/step, 16.6755 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42814000 1913.5581 10299.8653 6841.7204 86.9431 -67434.1469 -598.5824 0.0000 0.0000 21921.7109 -26968.9316 309.7868 -48890.6425 -26787.2177 309.9182 23.9815 30.1084 312133.1703 7.2345 8.5054 PRESSURE: 42814500 347.17 142.176 -286.986 142.176 -466.14 -12.2611 -286.986 -12.2611 867.731 GPRESSURE: 42814500 415.841 50.423 -61.4382 207.187 -444.711 19.7199 -230.831 54.3104 818.203 PRESSAVG: 42814500 36.1114 14.6948 14.3987 14.6948 -60.1937 -54.2798 14.3987 -54.2798 37.6496 GPRESSAVG: 42814500 35.7429 15.2274 18.1425 11.3668 -60.9999 -54.4421 13.7199 -54.3234 38.0587 TIMING: 42814500 CPU: 16104.1, 0.00842/step Wall: 16104.1, 0.00842/step, 16.8061 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42814500 1891.7665 10260.9601 6807.1423 77.2549 -67893.2138 -338.6600 0.0000 0.0000 21826.5557 -27368.1943 308.4421 -49194.7500 -27210.5530 309.2191 249.5868 263.1109 312132.4065 4.5224 4.2672 LDB: ============= START OF LOAD BALANCING ============== 16108 LDB: ============== END OF LOAD BALANCING =============== 16108 LDB: =============== DONE WITH MIGRATION ================ 16108 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16108.3 LDB: Largest compute 2937 load 0.039704 is 13.5% of average load 0.295015 LDB: Average compute 0.010171 is 3.4% of average load 0.295015 LDB: TIME 16108.4 LOAD: AVG 0.295015 MAX 0.321453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16108.4 LOAD: AVG 0.295015 MAX 0.321453 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16108.4 LOAD: AVG 0.295015 MAX 0.311122 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16108.4 LDB: =============== DONE WITH MIGRATION ================ 16108.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42815000 WRITING COORDINATES TO RESTART FILE AT STEP 42815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42815000 57.8434 91.2745 120.901 91.2745 -463.172 -232.767 120.901 -232.767 -37.9624 GPRESSURE: 42815000 22.9469 70.1515 174.969 211.35 -273.2 -167.017 165.322 -145.525 -90.2462 PRESSAVG: 42815000 4.70577 20.3018 -6.42082 20.3018 -49.5864 -40.427 -6.42082 -40.427 -10.32 GPRESSAVG: 42815000 5.61522 21.1773 -3.9702 19.9728 -48.8597 -40.5322 -9.02942 -39.5331 -10.7758 TIMING: 42815000 CPU: 16108.3, 0.00843669/step Wall: 16108.3, 0.00843669/step, 16.8382 hours remaining, 3839.140625 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: 42815000 1894.4870 10316.7507 6846.7180 73.3023 -67551.9039 -651.1184 0.0000 0.0000 21967.4888 -27104.2756 310.4337 -49071.7644 -26932.8468 309.8060 -147.7638 -113.4997 312498.9251 -18.4002 -18.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42815000 PRESSURE: 42815500 -96.0879 -36.3366 14.686 -36.3366 -984.708 -1.5361 14.686 -1.5361 147.127 GPRESSURE: 42815500 91.152 -141.863 172.687 143.811 -1012.61 41.6464 -111.734 149.054 27.035 PRESSAVG: 42815500 -38.8743 42.1069 -55.9724 42.1069 24.7758 73.3582 -55.9724 73.3582 9.12244 GPRESSAVG: 42815500 -38.1405 41.7708 -55.4634 44.3672 23.2177 72.3152 -55.9727 73.7444 9.83577 TIMING: 42815500 CPU: 16112.5, 0.0083424/step Wall: 16112.5, 0.0083424/step, 16.6489 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42815500 1842.7308 10350.6005 6802.6866 89.6709 -67551.0830 -655.2428 0.0000 0.0000 22053.8059 -27066.8312 311.6535 -49120.6370 -26896.2765 310.0466 -311.2230 -298.1415 313419.9448 -1.6587 -1.6957 PRESSURE: 42816000 -180.65 94.2195 47.3676 94.2195 -488.384 -505.872 47.3676 -505.872 -457.815 GPRESSURE: 42816000 -98.5759 183.222 128.84 25.725 -367.919 -355.95 178.722 -325.86 -532.101 PRESSAVG: 42816000 15.4168 7.83202 -4.85311 7.83202 30.1762 0.836477 -4.85311 0.836478 5.55233 GPRESSAVG: 42816000 14.4751 8.37565 -5.8368 6.8049 31.2045 1.5606 -3.88812 1.77597 6.51403 TIMING: 42816000 CPU: 16116.7, 0.00836037/step Wall: 16116.7, 0.00836037/step, 16.6836 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42816000 1863.1460 10347.7264 6840.6808 78.8464 -67544.5258 -706.8878 0.0000 0.0000 22013.5568 -27107.4573 311.0847 -49121.0141 -26933.9026 310.6635 -375.6164 -332.8652 312227.2593 17.0484 17.3979 LDB: ============= START OF LOAD BALANCING ============== 16121.4 LDB: ============== END OF LOAD BALANCING =============== 16121.4 LDB: =============== DONE WITH MIGRATION ================ 16121.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16121.8 LDB: Largest compute 754 load 0.038893 is 13.2% of average load 0.295542 LDB: Average compute 0.010174 is 3.4% of average load 0.295542 LDB: TIME 16121.8 LOAD: AVG 0.295542 MAX 0.323857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16121.8 LOAD: AVG 0.295542 MAX 0.323857 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16121.8 LOAD: AVG 0.295542 MAX 0.311059 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16121.8 LDB: =============== DONE WITH MIGRATION ================ 16121.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42816500 -292.375 -233.375 269.29 -233.375 -475.199 157.101 269.29 157.101 -162.436 GPRESSURE: 42816500 -279.173 -67.4835 422.278 -330.919 -445.659 88.8142 199.251 179.419 -227.731 PRESSAVG: 42816500 -61.6634 -5.96367 34.0904 -5.96367 58.5575 -23.852 34.0904 -23.852 -6.12548 GPRESSAVG: 42816500 -60.7772 -9.02485 33.9591 -7.08892 57.3356 -25.3421 32.7451 -24.3309 -7.05135 TIMING: 42816500 CPU: 16120.9, 0.00842622/step Wall: 16120.9, 0.00842623/step, 16.8138 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42816500 1962.5823 10472.0019 6798.4255 88.2277 -67716.9265 -542.9495 0.0000 0.0000 21948.7107 -26989.9279 310.1683 -48938.6386 -26815.5164 310.7484 -310.0034 -317.5211 312438.6717 -3.0771 -3.4977 PRESSURE: 42817000 -73.072 -63.5212 161.423 -63.5212 -220.663 -143.509 161.423 -143.509 -235.928 GPRESSURE: 42817000 61.3095 31.441 23.0129 -40.0461 -295.028 -175.308 133.772 -189.461 -178.832 PRESSAVG: 42817000 57.7514 8.04324 52.9756 8.04324 -22.9431 -27.708 52.9756 -27.708 25.0101 GPRESSAVG: 42817000 57.8591 7.43323 55.3934 7.70437 -21.9192 -29.2269 54.0436 -30.5396 23.3854 TIMING: 42817000 CPU: 16125.1, 0.00839029/step Wall: 16125.1, 0.00839029/step, 16.741 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42817000 1859.2099 10365.0941 6818.5100 87.6138 -67823.8041 -495.3881 0.0000 0.0000 22090.9165 -27097.8481 312.1779 -49188.7645 -26926.5626 311.0997 -176.5544 -137.5170 312247.8577 19.9395 19.7751 PRESSURE: 42817500 -129.304 131.585 101.613 131.585 -108.184 146.805 101.613 146.805 -915.868 GPRESSURE: 42817500 -185.713 141.079 -8.0721 244.626 -130.793 120.796 196.144 146.395 -837.784 PRESSAVG: 42817500 -61.8528 74.0506 -8.76714 74.0506 54.1677 -65.7884 -8.76714 -65.7884 -12.7358 GPRESSAVG: 42817500 -62.2073 75.1243 -8.97872 73.1857 53.5503 -65.3103 -7.96159 -64.6873 -11.0662 TIMING: 42817500 CPU: 16129.3, 0.00842005/step Wall: 16129.3, 0.00842005/step, 16.7992 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42817500 1872.4319 10237.7414 6758.0193 75.2855 -67784.7071 -479.5083 0.0000 0.0000 21983.5820 -27337.1551 310.6611 -49320.7371 -27157.4577 310.3057 -384.4518 -384.7634 311019.6820 -6.8070 -6.5744 LDB: ============= START OF LOAD BALANCING ============== 16134.9 LDB: ============== END OF LOAD BALANCING =============== 16134.9 LDB: =============== DONE WITH MIGRATION ================ 16134.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16135.2 LDB: Largest compute 754 load 0.040152 is 13.6% of average load 0.295990 LDB: Average compute 0.010166 is 3.4% of average load 0.295990 LDB: TIME 16135.2 LOAD: AVG 0.29599 MAX 0.321852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16135.2 LOAD: AVG 0.29599 MAX 0.321852 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16135.2 LOAD: AVG 0.29599 MAX 0.312187 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16135.2 LDB: =============== DONE WITH MIGRATION ================ 16135.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42818000 714.961 109.497 92.1549 109.497 201.051 -307.153 92.1549 -307.153 308.767 GPRESSURE: 42818000 619.48 10.6298 176.239 107.474 317.427 -273.844 257.842 -532.775 297.608 PRESSAVG: 42818000 -12.8775 -5.96295 -16.6612 -5.96295 73.2274 8.32436 -16.6612 8.32436 -10.1919 GPRESSAVG: 42818000 -13.2163 -5.97565 -15.6356 -7.07885 71.6474 8.82572 -14.1531 7.65715 -8.69659 TIMING: 42818000 CPU: 16133.5, 0.00839346/step Wall: 16133.5, 0.00839346/step, 16.745 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42818000 1797.7943 10273.7285 6828.3024 69.0310 -68000.7460 -330.5238 0.0000 0.0000 21766.4465 -27595.9671 307.5926 -49362.4135 -27424.6282 309.3683 408.2598 411.5050 311726.3875 16.7193 16.5781 PRESSURE: 42818500 -738.768 143.298 -239.694 143.298 194.598 325.386 -239.694 325.386 -538.418 GPRESSURE: 42818500 -683.128 30.7778 -343.932 87.1198 87.2399 466.664 -161.534 426.346 -510.237 PRESSAVG: 42818500 -18.4228 -56.4978 -26.8579 -56.4978 -6.53451 -8.95482 -26.8579 -8.95482 11.1041 GPRESSAVG: 42818500 -19.1171 -58.2887 -27.7009 -55.474 -4.26972 -9.52674 -27.722 -8.44791 10.6011 TIMING: 42818500 CPU: 16137.7, 0.00831943/step Wall: 16137.7, 0.00831943/step, 16.5961 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42818500 1822.1815 10426.0001 6861.1806 92.2448 -67951.5201 -608.6902 0.0000 0.0000 21992.4341 -27366.1693 310.7862 -49358.6033 -27202.7380 308.5998 -360.8627 -368.7083 312240.7064 -4.6177 -4.2619 PRESSURE: 42819000 231.055 -101.722 -180.376 -101.722 955.517 -426.239 -180.376 -426.239 42.5277 GPRESSURE: 42819000 239.175 22.6655 -236.464 -171.886 1040.28 -459.211 -54.3659 -241.976 -13.8267 PRESSAVG: 42819000 -3.82272 -44.9016 28.8373 -44.9016 20.3175 -57.0447 28.8373 -57.0447 -0.67829 GPRESSAVG: 42819000 -4.07691 -44.1123 28.2059 -44.4232 20.3475 -57.0959 28.9586 -57.1467 -0.335986 TIMING: 42819000 CPU: 16141.8, 0.00830838/step Wall: 16141.8, 0.00830838/step, 16.5729 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42819000 1807.6956 10404.8046 6875.5158 85.4623 -67934.0044 -311.0652 0.0000 0.0000 22117.6847 -26953.9066 312.5562 -49071.5914 -26781.0799 310.1024 409.7000 421.8768 312328.8745 5.2722 5.3115 PRESSURE: 42819500 298.637 -10.308 42.7326 -10.308 -106.004 257.539 42.7326 257.539 -768.347 GPRESSURE: 42819500 227.557 -90.0565 126.977 68.8361 -78.4102 167.083 121.622 39.4977 -673.675 PRESSAVG: 42819500 8.40395 -23.3453 -26.6586 -23.3453 -56.1845 -0.901296 -26.6586 -0.901296 22.6254 GPRESSAVG: 42819500 9.83008 -25.5591 -27.163 -26.6554 -54.8761 -0.729203 -26.034 0.168816 21.2778 TIMING: 42819500 CPU: 16145.9, 0.00827856/step Wall: 16145.9, 0.00827856/step, 16.5123 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42819500 1882.4463 10271.6153 6793.0038 85.7800 -67466.9272 -669.4527 0.0000 0.0000 22192.7158 -26910.8187 313.6165 -49103.5345 -26736.0131 311.4517 -191.9048 -174.8427 312756.6479 -8.3850 -7.9227 LDB: ============= START OF LOAD BALANCING ============== 16148.2 LDB: ============== END OF LOAD BALANCING =============== 16148.2 LDB: =============== DONE WITH MIGRATION ================ 16148.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16148.5 LDB: Largest compute 952 load 0.039056 is 13.2% of average load 0.295050 LDB: Average compute 0.010114 is 3.4% of average load 0.295050 LDB: TIME 16148.5 LOAD: AVG 0.29505 MAX 0.319845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16148.5 LOAD: AVG 0.29505 MAX 0.319845 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16148.5 LOAD: AVG 0.29505 MAX 0.31106 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16148.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16148.5 WRITING COORDINATES TO DCD FILE AT STEP 42820000 WRITING COORDINATES TO RESTART FILE AT STEP 42820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42820000 364.504 -27.0105 294.932 -27.0105 123.669 -212.236 294.932 -212.236 -592.118 GPRESSURE: 42820000 385.752 -97.056 378.321 64.4498 12.1467 -314.502 307.434 -291.817 -449.539 PRESSAVG: 42820000 -8.77494 13.9221 61.8593 13.9221 65.1789 -31.0391 61.8593 -31.0391 -0.719843 GPRESSAVG: 42820000 -9.54147 14.2766 61.7274 16.5291 62.6711 -32.3407 63.5393 -31.4537 -0.362992 TIMING: 42820000 CPU: 16150.1, 0.00838146/step Wall: 16150.1, 0.00838146/step, 16.7164 hours remaining, 3839.140625 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: 42820000 1879.8669 10352.6012 6864.4532 93.5769 -67482.6010 -745.4372 0.0000 0.0000 21873.1839 -27164.3561 309.1010 -49037.5400 -26984.3039 311.3493 -34.6481 -17.2133 312446.5386 18.5614 17.5889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42820000 PRESSURE: 42820500 -294.094 -188.31 -309.597 -188.31 -414.531 -116.432 -309.597 -116.432 -262.746 GPRESSURE: 42820500 -291.137 -283.982 -223.166 -33.0858 -406.004 -223.558 36.9164 36.7026 -251.727 PRESSAVG: 42820500 -57.2587 -43.7208 5.36095 -43.7208 37.8243 -74.2558 5.36095 -74.2558 24.3663 GPRESSAVG: 42820500 -58.2482 -44.3654 6.4328 -45.7765 39.9753 -75.9855 4.79847 -72.5474 25.2765 TIMING: 42820500 CPU: 16154.3, 0.0083373/step Wall: 16154.3, 0.0083373/step, 16.6271 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42820500 1871.2090 10451.4020 6834.5436 91.4893 -67923.0627 -552.8019 0.0000 0.0000 22003.8350 -27223.3857 310.9473 -49227.2207 -27058.8609 309.6593 -323.7905 -316.2892 312665.6983 1.6440 2.3345 PRESSURE: 42821000 -461.156 -264.539 131.179 -264.539 -88.7268 -207.028 131.179 -207.028 -327.844 GPRESSURE: 42821000 -388.501 -426.427 175.406 -29.1824 30.1597 -213.173 79.1758 -233.337 -411.613 PRESSAVG: 42821000 27.8174 -25.1778 -33.5228 -25.1778 -44.0155 29.8047 -33.5228 29.8047 -5.8922 GPRESSAVG: 42821000 27.2357 -26.8155 -31.9082 -26.0189 -40.9748 32.0068 -33.7612 25.7406 -7.80852 TIMING: 42821000 CPU: 16158.4, 0.00826651/step Wall: 16158.4, 0.00826651/step, 16.4848 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42821000 1890.8269 10262.8721 6803.0881 73.6743 -67865.8643 -400.3940 0.0000 0.0000 21964.0061 -27271.7908 310.3845 -49235.7969 -27089.8978 310.2206 -292.5756 -256.6512 313053.5998 -7.3634 -7.1825 LDB: ============= START OF LOAD BALANCING ============== 16161.5 LDB: ============== END OF LOAD BALANCING =============== 16161.5 LDB: =============== DONE WITH MIGRATION ================ 16161.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16161.9 LDB: Largest compute 952 load 0.040326 is 13.7% of average load 0.295086 LDB: Average compute 0.010141 is 3.4% of average load 0.295086 LDB: TIME 16161.9 LOAD: AVG 0.295086 MAX 0.325085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16161.9 LOAD: AVG 0.295086 MAX 0.325085 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16161.9 LOAD: AVG 0.295086 MAX 0.311211 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16161.9 LDB: =============== DONE WITH MIGRATION ================ 16161.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42821500 179.079 142.354 392.646 142.354 -347.492 624.721 392.646 624.721 -230.852 GPRESSURE: 42821500 43.0225 261.39 419.402 172.137 -196.074 546.335 411.386 616.55 -220.692 PRESSAVG: 42821500 66.9367 -50.2091 -59.9192 -50.2091 4.78122 28.1997 -59.9192 28.1997 0.56099 GPRESSAVG: 42821500 67.3984 -49.1331 -61.2547 -52.1077 3.49381 26.6459 -59.1133 28.6128 1.84747 TIMING: 42821500 CPU: 16162.6, 0.00835691/step Wall: 16162.6, 0.00835691/step, 16.6639 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42821500 1891.8531 10489.7036 6852.8338 86.0948 -67731.5254 -562.8097 0.0000 0.0000 22022.0248 -26951.8250 311.2044 -48973.8498 -26778.0823 309.8924 -133.0883 -124.5813 311949.2916 24.0930 24.2465 PRESSURE: 42822000 651.781 -418.749 -73.2896 -418.749 439.019 -150.266 -73.2896 -150.266 659.098 GPRESSURE: 42822000 666.399 -191.256 10.946 -551.728 380.601 -137.952 -35.1355 -199.732 722.24 PRESSAVG: 42822000 75.6158 -18.8593 69.0134 -18.8593 -79.5843 -6.72647 69.0134 -6.72647 12.1439 GPRESSAVG: 42822000 76.4261 -17.8188 69.9189 -19.3593 -79.0915 -7.95196 67.0077 -7.83248 10.6859 TIMING: 42822000 CPU: 16166.7, 0.00825472/step Wall: 16166.7, 0.00825472/step, 16.459 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42822000 1904.1177 10454.8966 6806.8950 80.8553 -67817.4834 -419.0102 0.0000 0.0000 22118.5130 -26871.2159 312.5679 -48989.7289 -26692.0152 311.9139 583.2992 589.7469 312339.2698 2.7251 2.6735 PRESSURE: 42822500 -756.175 70.3324 -413.906 70.3324 -511.915 203.71 -413.906 203.71 415.093 GPRESSURE: 42822500 -769.887 138.833 -321.654 164.932 -443.41 127.712 -440.576 183.737 372.395 PRESSAVG: 42822500 -48.1816 -29.4119 4.44284 -29.4119 -8.07156 14.8833 4.44284 14.8833 54.4546 GPRESSAVG: 42822500 -49.2159 -31.5187 3.66455 -30.1357 -8.08314 14.806 4.50975 13.9796 53.9493 TIMING: 42822500 CPU: 16170.9, 0.0082846/step Wall: 16170.9, 0.0082846/step, 16.5174 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42822500 1904.9583 10556.3102 6861.8134 84.2637 -67729.9798 -619.1127 0.0000 0.0000 22050.3129 -26891.4341 311.6041 -48941.7470 -26732.1044 312.0559 -284.3324 -280.3005 311179.4446 -0.5995 -1.1166 LDB: ============= START OF LOAD BALANCING ============== 16174.8 LDB: ============== END OF LOAD BALANCING =============== 16174.8 LDB: =============== DONE WITH MIGRATION ================ 16174.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16175.2 LDB: Largest compute 754 load 0.042785 is 14.4% of average load 0.296457 LDB: Average compute 0.010210 is 3.4% of average load 0.296457 LDB: TIME 16175.2 LOAD: AVG 0.296457 MAX 0.325515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16175.2 LOAD: AVG 0.296457 MAX 0.325515 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16175.2 LOAD: AVG 0.296457 MAX 0.312526 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16175.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16175.2 PRESSURE: 42823000 49.4882 23.5301 -136.675 23.5301 407.819 301.456 -136.675 301.456 483.863 GPRESSURE: 42823000 222.27 -1.8694 -222.967 -72.1181 373.293 279.927 -132.487 320.373 414.484 PRESSAVG: 42823000 -38.1747 -20.4781 16.2052 -20.4781 37.6321 -19.7532 16.2052 -19.7532 -16.1656 GPRESSAVG: 42823000 -37.5834 -18.203 16.5436 -17.8183 35.4307 -17.579 17.1905 -20.4398 -16.6871 TIMING: 42823000 CPU: 16175.1, 0.00844387/step Wall: 16175.1, 0.00844387/step, 16.8338 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42823000 1910.1940 10438.4264 6833.1625 78.6904 -67658.6724 -579.2326 0.0000 0.0000 21862.5811 -27114.8508 308.9512 -48977.4318 -26940.4309 310.9419 313.7234 336.6825 311068.3042 -5.5694 -6.2799 PRESSURE: 42823500 -289.367 94.075 139.565 94.075 9.53277 -413.334 139.565 -413.334 -648.095 GPRESSURE: 42823500 -312.617 55.5089 165.314 -67.4641 97.2883 -345.811 -98.3777 -408.342 -643.631 PRESSAVG: 42823500 -4.69035 -2.82493 10.1246 -2.82493 16.8187 -47.6742 10.1246 -47.6742 40.1417 GPRESSAVG: 42823500 -4.88635 -5.42075 9.83533 -4.35059 18.6571 -45.2596 9.59106 -48.9291 39.5865 TIMING: 42823500 CPU: 16179.3, 0.0083452/step Wall: 16179.3, 0.0083452/step, 16.6359 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42823500 1888.5513 10294.2733 6821.2153 90.4482 -67721.2020 -711.9481 0.0000 0.0000 22089.2627 -27249.3993 312.1545 -49338.6620 -27069.0328 309.4920 -309.3098 -286.3196 311444.6645 17.4234 17.7858 PRESSURE: 42824000 286.285 121.429 -166.088 121.429 -423.279 65.0278 -166.088 65.0278 -348.608 GPRESSURE: 42824000 346.835 225.746 -292.105 257.187 -428.272 186.839 -304.479 -5.36896 -397.692 PRESSAVG: 42824000 16.1911 14.5403 45.7885 14.5403 -24.5626 -20.2883 45.7885 -20.2883 10.679 GPRESSAVG: 42824000 15.1542 15.7551 43.9082 13.8705 -24.705 -20.3507 46.0979 -18.5052 12.1239 TIMING: 42824000 CPU: 16183.4, 0.00829875/step Wall: 16183.4, 0.00829875/step, 16.5422 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42824000 1870.1111 10421.6357 6898.9751 84.2090 -67642.7343 -713.8759 0.0000 0.0000 22132.9915 -26948.6878 312.7725 -49081.6793 -26776.1299 310.3513 -161.8676 -159.7095 311940.3194 0.7692 0.8577 LDB: ============= START OF LOAD BALANCING ============== 16188.2 LDB: ============== END OF LOAD BALANCING =============== 16188.2 LDB: =============== DONE WITH MIGRATION ================ 16188.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16188.5 LDB: Largest compute 952 load 0.041523 is 14.1% of average load 0.295119 LDB: Average compute 0.010146 is 3.4% of average load 0.295119 LDB: TIME 16188.5 LOAD: AVG 0.295119 MAX 0.319668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16188.5 LOAD: AVG 0.295119 MAX 0.319668 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16188.5 LOAD: AVG 0.295119 MAX 0.311026 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16188.5 LDB: =============== DONE WITH MIGRATION ================ 16188.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42824500 -219.876 186.77 63.6934 186.77 -890.309 -49.0336 63.6934 -49.0336 -252.155 GPRESSURE: 42824500 -192.999 27.1816 -73.8084 272.337 -850.794 83.4232 330.449 170.577 -253.49 PRESSAVG: 42824500 37.4783 -37.0704 52.3072 -37.0704 -40.7934 -49.6269 52.3072 -49.6269 -32.7774 GPRESSAVG: 42824500 38.0738 -37.8595 52.9633 -36.9507 -40.8817 -48.0747 50.6372 -49.2203 -32.3408 TIMING: 42824500 CPU: 16187.6, 0.00836838/step Wall: 16187.6, 0.00836838/step, 16.6798 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42824500 1923.5065 10517.1094 6794.1910 98.1009 -67507.7917 -644.7631 0.0000 0.0000 22051.3313 -26768.3157 311.6185 -48819.6470 -26599.3497 311.2247 -454.1135 -432.4277 311869.7505 -12.0308 -11.7162 WRITING COORDINATES TO DCD FILE AT STEP 42825000 WRITING COORDINATES TO RESTART FILE AT STEP 42825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42825000 -86.5574 -82.0912 336.871 -82.0912 -133.948 11.1469 336.871 11.1469 -274.743 GPRESSURE: 42825000 -50.3512 -51.375 296.736 -9.79777 -31.3927 -3.34407 232.264 -27.3969 -327.116 PRESSAVG: 42825000 97.9997 22.2714 27.8114 22.2714 -34.738 -44.3746 27.8114 -44.3746 -2.98611 GPRESSAVG: 42825000 97.8731 21.4964 24.9198 21.9456 -32.496 -46.2714 28.6319 -43.9462 -3.9389 TIMING: 42825000 CPU: 16191.8, 0.00834961/step Wall: 16191.8, 0.00834961/step, 16.6412 hours remaining, 3839.140625 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: 42825000 1834.7557 10571.9687 6796.4676 87.3718 -67373.3546 -848.1228 0.0000 0.0000 21850.6732 -27080.2404 308.7829 -48930.9137 -26908.3835 311.2444 -165.0826 -136.2866 312520.0979 20.0919 20.4794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42825000 PRESSURE: 42825500 670.713 111.813 -294.915 111.813 294.079 172.041 -294.915 172.041 296.748 GPRESSURE: 42825500 663.622 -13.9531 -383.269 235.956 460.668 93.1416 -470.987 5.55037 148.419 PRESSAVG: 42825500 -44.5092 -5.66811 57.7381 -5.66811 -7.81764 -1.57194 57.7381 -1.57194 8.66152 GPRESSAVG: 42825500 -42.9342 -3.77757 56.2839 -5.26579 -9.32495 -1.76181 57.5201 -1.63166 9.68391 TIMING: 42825500 CPU: 16196, 0.00835763/step Wall: 16196, 0.00835763/step, 16.6561 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42825500 1838.8825 10291.5553 6784.9403 81.1421 -67583.8683 -478.0694 0.0000 0.0000 21934.1155 -27131.3020 309.9621 -49065.4175 -26960.7457 310.6388 420.5135 424.2364 311163.7756 -14.5551 -14.1918 LDB: ============= START OF LOAD BALANCING ============== 16201.6 LDB: ============== END OF LOAD BALANCING =============== 16201.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16201.6 LDB: ============= START OF LOAD BALANCING ============== 16201.9 LDB: Largest compute 754 load 0.041681 is 14.1% of average load 0.296060 LDB: Average compute 0.010204 is 3.4% of average load 0.296060 LDB: TIME 16201.9 LOAD: AVG 0.29606 MAX 0.320321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16201.9 LOAD: AVG 0.29606 MAX 0.320321 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16201.9 LOAD: AVG 0.29606 MAX 0.312275 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16201.9 LDB: =============== DONE WITH MIGRATION ================ 16201.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42826000 -186.016 123.826 61.5743 123.826 -615.479 -259.262 61.5743 -259.262 170.777 GPRESSURE: 42826000 -133.135 -239.141 69.4994 105.454 -562.946 -229.246 94.6063 -180.57 101.395 PRESSAVG: 42826000 31.9601 36.6779 -53.6181 36.6779 -65.0154 -5.08492 -53.6181 -5.08491 -5.81158 GPRESSAVG: 42826000 31.5119 36.12 -54.1438 35.9106 -65.0028 -4.17967 -53.4132 -7.98103 -5.28189 TIMING: 42826000 CPU: 16200.2, 0.00839856/step Wall: 16200.2, 0.00839856/step, 16.7365 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42826000 1862.3935 10422.3318 6831.6731 89.1089 -67422.6224 -744.4992 0.0000 0.0000 22095.6947 -26865.9195 312.2454 -48961.6143 -26691.5418 310.4751 -210.2393 -198.2284 312133.4000 -12.9556 -12.9243 PRESSURE: 42826500 432.625 72.0364 32.1947 72.0364 405.925 130.009 32.1947 130.009 623.246 GPRESSURE: 42826500 559.26 -58.3277 118.062 65.4661 359.307 184.402 -30.8592 196.054 611.222 PRESSAVG: 42826500 28.7165 -18.9854 -62.335 -18.9854 -59.6258 8.8317 -62.335 8.8317 26.9788 GPRESSAVG: 42826500 29.7713 -18.6268 -61.9071 -21.306 -59.1535 7.96587 -65.2675 12.0819 25.784 TIMING: 42826500 CPU: 16204.4, 0.0083879/step Wall: 16204.4, 0.0083879/step, 16.7141 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42826500 1866.1819 10356.6257 6855.8962 79.8209 -67620.5062 -521.1899 0.0000 0.0000 22386.2603 -26596.9111 316.3515 -48983.1714 -26422.7874 312.3709 487.2655 509.9294 312392.4727 -1.3102 -1.1994 PRESSURE: 42827000 198.718 -201.597 299.23 -201.597 313.167 -370.732 299.23 -370.732 21.8084 GPRESSURE: 42827000 129.637 24.0178 346.506 -173.678 401.038 -181.997 105.283 -191.332 83.0561 PRESSAVG: 42827000 36.401 -59.9173 -51.8853 -59.9173 -12.2123 34.3985 -51.8853 34.3985 12.2853 GPRESSAVG: 42827000 37.0901 -62.3788 -51.9705 -57.4931 -9.97593 34.9877 -52.1126 31.9304 9.76276 TIMING: 42827000 CPU: 16208.5, 0.00835588/step Wall: 16208.5, 0.00835588/step, 16.6491 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42827000 1829.6136 10393.5686 6842.7005 77.1614 -67558.5675 -635.2148 0.0000 0.0000 22261.0376 -26789.7007 314.5820 -49050.7383 -26613.6916 312.8463 177.8978 204.5770 311634.8241 12.1580 12.2923 PRESSURE: 42827500 202.744 232.256 -402.964 232.256 -47.4579 -270.956 -402.964 -270.956 702.343 GPRESSURE: 42827500 173.373 1.21279 -291.738 -61.382 -13.166 -229.707 -350.854 -235.856 708.446 PRESSAVG: 42827500 -54.4188 -38.2096 50.404 -38.2096 -5.77549 -30.5294 50.404 -30.5294 8.96083 GPRESSAVG: 42827500 -53.4352 -36.7219 50.8927 -40.4339 -4.88551 -31.5027 51.1911 -31.2418 10.7332 TIMING: 42827500 CPU: 16212.8, 0.00841848/step Wall: 16212.8, 0.00841849/step, 16.7727 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42827500 1843.8980 10416.5143 6828.9581 84.0953 -67737.9436 -565.4240 0.0000 0.0000 22045.6767 -27084.2251 311.5386 -49129.9018 -26913.5317 311.8616 285.8763 289.5512 310990.9737 -17.0778 -15.8625 LDB: ============= START OF LOAD BALANCING ============== 16215 LDB: ============== END OF LOAD BALANCING =============== 16215 LDB: =============== DONE WITH MIGRATION ================ 16215 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16215.3 LDB: Largest compute 952 load 0.039052 is 13.2% of average load 0.296459 LDB: Average compute 0.010191 is 3.4% of average load 0.296459 LDB: TIME 16215.3 LOAD: AVG 0.296459 MAX 0.318329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16215.3 LOAD: AVG 0.296459 MAX 0.318329 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16215.3 LOAD: AVG 0.296459 MAX 0.312576 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16215.3 LDB: =============== DONE WITH MIGRATION ================ 16215.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42828000 400.867 47.561 201.221 47.561 -128.761 -163.461 201.221 -163.461 558.385 GPRESSURE: 42828000 476.059 -98.5353 128.716 38.5769 -77.0607 -166.968 46.8726 -274.447 465.744 PRESSAVG: 42828000 36.3716 -28.0005 -19.671 -28.0005 -73.3836 -57.2352 -19.671 -57.2352 -15.5993 GPRESSAVG: 42828000 38.3153 -29.8697 -19.9488 -27.206 -73.6638 -56.4208 -20.8527 -57.2448 -16.1687 TIMING: 42828000 CPU: 16217, 0.00846536/step Wall: 16217, 0.00846536/step, 16.8649 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42828000 1861.7406 10310.6316 6849.0351 85.6717 -67678.4630 -492.1860 0.0000 0.0000 21929.7286 -27133.8415 309.9001 -49063.5702 -26950.1189 309.7553 276.8303 288.2474 311712.4564 -17.5371 -17.1724 PRESSURE: 42828500 -203.715 -160.476 -252.95 -160.476 -159.591 -75.7147 -252.95 -75.7147 202.8 GPRESSURE: 42828500 -127.115 -74.1137 -203.107 -171.469 -180.971 -96.7131 -155.903 -145.424 200.511 PRESSAVG: 42828500 78.743 -51.266 -2.15027 -51.266 -58.4771 -6.13474 -2.15027 -6.13474 8.26099 GPRESSAVG: 42828500 78.3892 -50.3073 -2.17251 -52.1932 -56.1985 -8.30984 -0.537467 -7.96134 7.20534 TIMING: 42828500 CPU: 16221.2, 0.00834001/step Wall: 16221.2, 0.00834001/step, 16.614 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42828500 1923.4488 10407.0601 6796.1237 78.4610 -67655.9546 -757.1820 0.0000 0.0000 21937.2626 -27270.7804 310.0065 -49208.0430 -27099.6885 310.5772 -53.5022 -35.8583 310973.7817 9.5090 9.7987 PRESSURE: 42829000 571.531 -32.3767 -113.28 -32.3767 -119.092 -248.761 -113.28 -248.761 332.253 GPRESSURE: 42829000 459.757 -130.921 46.3809 74.7659 -45.8258 -168.612 -169.602 -359.9 406.579 PRESSAVG: 42829000 -4.77062 -27.0723 -54.8767 -27.0723 -23.7928 -56.7806 -54.8767 -56.7806 7.15554 GPRESSAVG: 42829000 -4.88129 -27.1551 -53.522 -25.176 -22.1865 -56.247 -56.7022 -56.3704 5.45326 TIMING: 42829000 CPU: 16225.4, 0.00840038/step Wall: 16225.4, 0.00840038/step, 16.7331 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42829000 1838.7618 10219.2670 6795.3482 80.9846 -67646.0101 -530.8963 0.0000 0.0000 21864.9797 -27377.5651 308.9851 -49242.5448 -27190.5222 308.6471 261.5642 273.5035 311074.5191 -7.1360 -7.2048 LDB: ============= START OF LOAD BALANCING ============== 16228.4 LDB: ============== END OF LOAD BALANCING =============== 16228.4 LDB: =============== DONE WITH MIGRATION ================ 16228.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16228.8 LDB: Largest compute 2950 load 0.039069 is 13.2% of average load 0.295519 LDB: Average compute 0.010170 is 3.4% of average load 0.295519 LDB: TIME 16228.8 LOAD: AVG 0.295519 MAX 0.318707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16228.8 LOAD: AVG 0.295519 MAX 0.318707 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16228.8 LOAD: AVG 0.295519 MAX 0.311632 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16228.8 LDB: =============== DONE WITH MIGRATION ================ 16228.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42829500 -416.009 162.434 93.226 162.434 -108.186 283.486 93.226 283.486 153.277 GPRESSURE: 42829500 -510.398 63.3287 166.163 -25.0419 -74.665 299.489 -193.265 467.844 282.384 PRESSAVG: 42829500 44.6663 -3.21406 -61.7369 -3.21406 -63.713 -39.2288 -61.7369 -39.2288 6.81019 GPRESSAVG: 42829500 46.2233 -3.84544 -61.7158 -3.91955 -67.5368 -38.9077 -60.39 -39.8682 6.5111 TIMING: 42829500 CPU: 16229.6, 0.00841393/step Wall: 16229.6, 0.00841393/step, 16.7589 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42829500 1888.8087 10311.7313 6876.6877 78.8035 -67495.4834 -658.3347 0.0000 0.0000 21853.1642 -27144.6227 308.8181 -48997.7869 -26977.8546 309.5397 -123.6393 -100.8928 311651.7709 -4.0788 -4.9341 PRESSURE: 42830000 -171.013 304.695 61.3223 304.695 -295.768 -252.192 61.3223 -252.192 315.944 GPRESSURE: 42830000 -104.242 440.547 21.6974 392.706 -176.851 -231.063 134.454 -438.23 210.5 PRESSAVG: 42830000 -19.0705 39.4937 28.9664 39.4937 -33.2252 -18.9141 28.9664 -18.9141 19.0776 GPRESSAVG: 42830000 -18.6134 40.519 29.5034 38.7111 -33.1841 -19.8503 27.6789 -19.145 18.076 TIMING: 42830000 CPU: 16233.7, 0.00836918/step Wall: 16233.7, 0.00836918/step, 16.6686 hours remaining, 3839.140625 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: 42830000 1881.9891 10379.8354 6819.3509 90.7910 -67559.9341 -673.0821 0.0000 0.0000 21941.1924 -27119.8574 310.0621 -49061.0498 -26954.2706 310.4518 -50.2791 -23.5314 311250.6806 -11.0727 -11.2405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42830000 WRITING COORDINATES TO DCD FILE AT STEP 42830000 WRITING COORDINATES TO RESTART FILE AT STEP 42830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42830500 365.076 -163.931 231.139 -163.931 -301.235 25.7345 231.139 25.7345 778 GPRESSURE: 42830500 460.837 -106.822 235.739 -170.015 -212.781 16.5876 125.285 -41.7021 647.142 PRESSAVG: 42830500 4.78756 27.9362 6.76133 27.9362 -21.6165 -18.7972 6.76133 -18.7972 6.75819 GPRESSAVG: 42830500 5.7803 26.6169 8.17534 27.2939 -21.3855 -19.8142 8.03693 -18.2906 6.35732 TIMING: 42830500 CPU: 16237.9, 0.00833164/step Wall: 16237.9, 0.00833164/step, 16.5927 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42830500 1879.3203 10306.6850 6830.7323 86.9512 -67648.1651 -602.9681 0.0000 0.0000 21988.3964 -27159.0480 310.7291 -49147.4444 -26986.0126 309.9776 280.6136 298.3995 311780.0712 -3.3569 -3.0826 LDB: ============= START OF LOAD BALANCING ============== 16241.8 LDB: ============== END OF LOAD BALANCING =============== 16241.8 LDB: =============== DONE WITH MIGRATION ================ 16241.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16242.2 LDB: Largest compute 754 load 0.038043 is 12.9% of average load 0.294940 LDB: Average compute 0.010164 is 3.4% of average load 0.294940 LDB: TIME 16242.2 LOAD: AVG 0.29494 MAX 0.324628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16242.2 LOAD: AVG 0.29494 MAX 0.324628 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16242.2 LOAD: AVG 0.29494 MAX 0.311095 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16242.2 LDB: =============== DONE WITH MIGRATION ================ 16242.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42831000 556.261 -158.13 -139.325 -158.13 90.8467 152.043 -139.325 152.043 407.798 GPRESSURE: 42831000 523.211 -52.1039 -37.4433 -105.176 243.779 -34.0242 -422.261 23.3443 298.475 PRESSAVG: 42831000 62.7546 90.7703 13.5737 90.7703 -45.588 54.6645 13.5737 54.6645 57.7346 GPRESSAVG: 42831000 64.1036 91.367 14.5204 90.0618 -45.9486 55.3406 13.1987 54.2702 56.6876 TIMING: 42831000 CPU: 16242.1, 0.00836518/step Wall: 16242.1, 0.00836518/step, 16.6583 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42831000 1851.2678 10416.0912 6837.4250 89.7460 -68018.5273 -373.9875 0.0000 0.0000 21799.4589 -27398.5260 308.0592 -49197.9849 -27232.9705 309.5005 351.6352 355.1551 311926.2858 24.9670 24.9475 PRESSURE: 42831500 332.918 -61.4465 -240.213 -61.4465 -128.473 224.66 -240.213 224.66 564.031 GPRESSURE: 42831500 383.707 160.28 -159.524 -15.7283 -124.906 284.729 -236.691 114.165 497.7 PRESSAVG: 42831500 80.3022 21.8372 -37.9477 21.8372 -56.2913 33.2679 -37.9477 33.2679 -15.4101 GPRESSAVG: 42831500 81.6732 19.6904 -38.2719 23.7647 -55.5392 34.5908 -35.9568 32.248 -14.5229 TIMING: 42831500 CPU: 16246.2, 0.00829593/step Wall: 16246.2, 0.00829593/step, 16.5193 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42831500 1863.6196 10370.5436 6815.1855 83.0495 -67630.6553 -572.5538 0.0000 0.0000 21966.1497 -27104.6613 310.4148 -49070.8110 -26934.8445 309.1803 256.1589 252.1670 311039.6162 2.8669 3.8704 PRESSURE: 42832000 162.418 176.261 418.759 176.261 661.162 -160.63 418.759 -160.63 -175.633 GPRESSURE: 42832000 152.964 264.724 396.976 103.103 654.49 -130.035 192.152 -83.0437 -74.1507 PRESSAVG: 42832000 31.8197 63.0695 -43.4001 63.0695 13.396 70.4237 -43.4001 70.4237 31.1704 GPRESSAVG: 42832000 32.6735 63.4229 -43.9325 62.4549 14.6354 70.2865 -46.1977 70.9941 32.1831 TIMING: 42832000 CPU: 16250.4, 0.00836223/step Wall: 16250.4, 0.00836223/step, 16.6501 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42832000 1867.1667 10348.1224 6892.0794 87.1363 -67664.6390 -386.3559 0.0000 0.0000 22057.7627 -26798.7275 311.7094 -48856.4901 -26620.0148 310.8726 215.9825 244.4345 313506.7887 25.4620 26.4974 LDB: ============= START OF LOAD BALANCING ============== 16255.2 LDB: ============== END OF LOAD BALANCING =============== 16255.2 LDB: =============== DONE WITH MIGRATION ================ 16255.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16255.5 LDB: Largest compute 754 load 0.041414 is 14.1% of average load 0.294043 LDB: Average compute 0.010120 is 3.4% of average load 0.294043 LDB: TIME 16255.5 LOAD: AVG 0.294043 MAX 0.320724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16255.5 LOAD: AVG 0.294043 MAX 0.320724 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16255.5 LOAD: AVG 0.294043 MAX 0.309819 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16255.5 LDB: =============== DONE WITH MIGRATION ================ 16255.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42832500 -445.629 275.92 -118.618 275.92 170.346 191.713 -118.618 191.713 193.552 GPRESSURE: 42832500 -472.878 221.586 -188.909 297.139 257.617 140.977 -161.704 198.016 134.021 PRESSAVG: 42832500 -11.033 12.4841 12.9203 12.4841 -16.6381 -32.7215 12.9203 -32.7215 25.9879 GPRESSAVG: 42832500 -9.6642 9.57769 14.3486 11.8628 -18.0908 -29.7792 13.7276 -31.6845 25.998 TIMING: 42832500 CPU: 16254.6, 0.00836262/step Wall: 16254.6, 0.00836262/step, 16.6498 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42832500 1827.5421 10447.2664 6866.3956 84.8170 -67570.6448 -550.1552 0.0000 0.0000 22235.6101 -26659.1687 314.2226 -48894.7788 -26478.8384 312.7779 -27.2437 -27.0800 312927.1814 -0.5611 -0.5857 PRESSURE: 42833000 312.462 -335.212 -59.7544 -335.212 330.027 -118.136 -59.7544 -118.136 262.377 GPRESSURE: 42833000 358.36 -160.275 -3.67074 -256.641 381.335 5.89776 94.7607 85.7449 226.366 PRESSAVG: 42833000 2.36177 -7.07917 -29.5292 -7.07917 64.9657 -10.0672 -29.5292 -10.0672 22.2294 GPRESSAVG: 42833000 1.58052 -3.38385 -28.018 -8.03293 66.1694 -10.3447 -30.3376 -10.1834 22.4285 TIMING: 42833000 CPU: 16258.8, 0.00840973/step Wall: 16258.8, 0.00840973/step, 16.7424 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42833000 1891.5120 10513.7653 6919.7611 83.6107 -67815.6390 -424.1152 0.0000 0.0000 21871.3486 -26959.7564 309.0751 -48831.1050 -26802.1414 312.1251 301.6218 322.0205 312246.8067 29.8523 30.0595 PRESSURE: 42833500 -639.023 48.5875 292.076 48.5875 -130.386 331.884 292.076 331.884 -79.6868 GPRESSURE: 42833500 -582.677 -17.9778 292.354 133.613 -128.778 232.371 66.4711 91.5569 -87.8881 PRESSAVG: 42833500 17.1887 41.4493 -69.0228 41.4493 38.5607 -14.5338 -69.0228 -14.5338 11.4734 GPRESSAVG: 42833500 16.8625 42.0148 -71.2817 41.6971 37.4024 -16.2733 -68.7881 -15.0629 9.84657 TIMING: 42833500 CPU: 16263, 0.00835982/step Wall: 16263, 0.00835982/step, 16.6418 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42833500 1896.0145 10444.8437 6888.2836 84.6444 -67547.1380 -661.9921 0.0000 0.0000 22008.3378 -26887.0060 311.0109 -48895.3438 -26712.3517 312.1275 -283.0316 -266.4478 311687.9883 22.4076 21.3705 LDB: ============= START OF LOAD BALANCING ============== 16268.6 LDB: ============== END OF LOAD BALANCING =============== 16268.6 LDB: =============== DONE WITH MIGRATION ================ 16268.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16268.9 LDB: Largest compute 754 load 0.040160 is 13.6% of average load 0.295512 LDB: Average compute 0.010178 is 3.4% of average load 0.295512 LDB: TIME 16268.9 LOAD: AVG 0.295512 MAX 0.328058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16268.9 LOAD: AVG 0.295512 MAX 0.328058 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16268.9 LOAD: AVG 0.295512 MAX 0.31135 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16268.9 LDB: =============== DONE WITH MIGRATION ================ 16268.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42834000 457.128 294.102 73.7919 294.102 92.4553 386.774 73.7919 386.774 -683.579 GPRESSURE: 42834000 450.702 211.161 -65.1248 79.5084 115.466 448.595 98.0254 267.12 -683.961 PRESSAVG: 42834000 8.81172 -23.4325 -42.6971 -23.4325 -38.6953 58.127 -42.6971 58.127 -0.741733 GPRESSAVG: 42834000 8.28761 -24.6308 -42.205 -26.451 -39.4766 56.8498 -43.7508 58.1925 -0.861573 TIMING: 42834000 CPU: 16267.2, 0.00843469/step Wall: 16267.2, 0.00843469/step, 16.7897 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42834000 1846.3926 10399.5498 6818.9664 80.8171 -67492.1870 -598.0730 0.0000 0.0000 21916.2761 -27028.2580 309.7100 -48944.5341 -26854.5459 310.9577 -44.6653 -39.2644 312422.4728 -10.2084 -10.6835 PRESSURE: 42834500 -143.391 -212.604 332.396 -212.604 -150.869 -53.1881 332.396 -53.1881 -136.005 GPRESSURE: 42834500 -229.714 -169.66 157.053 -115.176 -196.661 52.5946 273.421 -6.93655 -41.3793 PRESSAVG: 42834500 44.4154 61.5204 -11.0515 61.5204 -34.8434 -69.8957 -11.0515 -69.8957 -24.9265 GPRESSAVG: 42834500 44.2176 62.0077 -11.5782 62.5023 -35.054 -68.6858 -10.9301 -69.5302 -25.782 TIMING: 42834500 CPU: 16271.4, 0.00834869/step Wall: 16271.4, 0.00834869/step, 16.6174 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42834500 1871.0608 10364.8325 6880.6927 90.7991 -67717.9102 -546.9917 0.0000 0.0000 21743.0220 -27314.4948 307.2616 -49057.5168 -27157.4172 310.0053 -143.4214 -155.9183 312556.0319 -5.1182 -5.5395 PRESSURE: 42835000 -157.354 126.538 -103.676 126.538 -453.192 -18.284 -103.676 -18.284 257.353 GPRESSURE: 42835000 -133.35 68.9286 -88.5129 220.525 -467.267 85.2922 10.207 46.6492 287.047 PRESSAVG: 42835000 -32.1299 58.6344 -47.7281 58.6344 64.2634 14.8121 -47.7281 14.8121 -9.51072 GPRESSAVG: 42835000 -32.9913 61.2515 -49.3093 59.0178 67.3238 17.1808 -49.3189 16.2082 -9.77852 TIMING: 42835000 CPU: 16275.6, 0.00834789/step Wall: 16275.6, 0.00834789/step, 16.6146 hours remaining, 3839.140625 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: 42835000 1852.0753 10473.0590 6843.2293 88.8231 -68016.1423 -364.6045 0.0000 0.0000 22021.9381 -27101.6221 311.2031 -49123.5602 -26931.7357 310.0366 -117.7312 -104.5234 312120.2592 7.5409 8.1846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42835000 WRITING COORDINATES TO DCD FILE AT STEP 42835000 WRITING COORDINATES TO RESTART FILE AT STEP 42835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42835500 583.231 98.8778 -218.813 98.8778 444.454 -18.9928 -218.813 -18.9928 685.894 GPRESSURE: 42835500 738.994 124.362 -104.937 -31.8923 297.126 -94.6487 -224.375 217.27 724.249 PRESSAVG: 42835500 -13.1074 82.0936 -17.9118 82.0936 16.6517 -31.2734 -17.9118 -31.2734 42.0845 GPRESSAVG: 42835500 -13.3737 80.1852 -18.2546 79.9226 15.0118 -34.1199 -18.806 -28.5141 42.3964 TIMING: 42835500 CPU: 16279.8, 0.00846181/step Wall: 16279.8, 0.00846182/step, 16.8402 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42835500 1814.2499 10348.6011 6820.5205 86.1278 -67875.9560 -340.3398 0.0000 0.0000 21978.4358 -27168.3606 310.5884 -49146.7964 -26996.5759 311.1010 571.1927 586.7895 310575.4116 15.2096 14.6782 LDB: ============= START OF LOAD BALANCING ============== 16282 LDB: ============== END OF LOAD BALANCING =============== 16282 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16282 LDB: ============= START OF LOAD BALANCING ============== 16282.4 LDB: Largest compute 754 load 0.038901 is 13.2% of average load 0.295645 LDB: Average compute 0.010176 is 3.4% of average load 0.295645 LDB: TIME 16282.4 LOAD: AVG 0.295645 MAX 0.319814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16282.4 LOAD: AVG 0.295645 MAX 0.319814 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16282.4 LOAD: AVG 0.295645 MAX 0.311651 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16282.4 LDB: =============== DONE WITH MIGRATION ================ 16282.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42836000 -849.285 -120.517 -197.627 -120.517 -442.07 -30.429 -197.627 -30.429 -430.357 GPRESSURE: 42836000 -778.157 -184.191 -193.032 -137.238 -462.849 -26.5745 -196.583 134.512 -399.085 PRESSAVG: 42836000 -28.6962 40.0309 26.4865 40.0309 27.1892 24.2952 26.4865 24.2952 42.0561 GPRESSAVG: 42836000 -28.0895 40.3025 28.8177 39.5858 26.265 26.3055 24.6974 23.8018 42.0895 TIMING: 42836000 CPU: 16284, 0.00845152/step Wall: 16284, 0.00845152/step, 16.8185 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42836000 1928.5435 10291.2752 6895.8798 85.7600 -67528.3842 -643.0316 0.0000 0.0000 22014.1499 -26955.8074 311.0931 -48969.9573 -26775.4093 310.6871 -573.9042 -546.6971 313179.6953 13.5164 13.4216 PRESSURE: 42836500 -60.9404 -85.7138 -311.69 -85.7138 -262.177 -265.543 -311.69 -265.543 651.371 GPRESSURE: 42836500 17.6354 -32.0455 -351.54 -98.4065 -115.303 -323.775 -141.298 -152.064 492.885 PRESSAVG: 42836500 -98.9489 52.11 21.5973 52.11 59.8631 -41.9625 21.5973 -41.9625 -13.9401 GPRESSAVG: 42836500 -99.6489 51.8734 21.7715 52.2261 58.2818 -40.8716 21.2494 -41.739 -13.5131 TIMING: 42836500 CPU: 16288.2, 0.00833027/step Wall: 16288.2, 0.00833028/step, 16.5761 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42836500 1838.7471 10457.1351 6857.7340 83.5705 -67795.6454 -584.3440 0.0000 0.0000 21825.4254 -27317.3774 308.4261 -49142.8028 -27140.5272 310.9135 109.4178 131.7392 311466.0179 -17.6753 -18.2934 PRESSURE: 42837000 -371.314 -31.9932 419.459 -31.9932 -619.311 16.9384 419.459 16.9384 347.862 GPRESSURE: 42837000 -209.418 -177.997 567.346 -42.5929 -587.696 -23.9608 332.822 -73.4346 174.261 PRESSAVG: 42837000 -5.85304 17.8512 25.164 17.8512 40.7337 4.11097 25.164 4.11097 6.63205 GPRESSAVG: 42837000 -4.64927 15.6348 22.3832 18.0241 39.7738 4.47674 24.8241 2.08694 4.78998 TIMING: 42837000 CPU: 16292.3, 0.0083262/step Wall: 16292.3, 0.0083262/step, 16.5668 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42837000 1898.8148 10421.4480 6822.8682 89.1363 -67516.0335 -655.4916 0.0000 0.0000 21912.6432 -27026.6147 309.6586 -48939.2579 -26850.7012 309.5449 -214.2544 -207.6175 312370.7043 13.8376 13.3048 LDB: ============= START OF LOAD BALANCING ============== 16295.4 LDB: ============== END OF LOAD BALANCING =============== 16295.4 LDB: =============== DONE WITH MIGRATION ================ 16295.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16295.7 LDB: Largest compute 128 load 0.036378 is 12.3% of average load 0.295903 LDB: Average compute 0.010173 is 3.4% of average load 0.295903 LDB: TIME 16295.7 LOAD: AVG 0.295903 MAX 0.319876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16295.7 LOAD: AVG 0.295903 MAX 0.319876 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16295.7 LOAD: AVG 0.295903 MAX 0.311792 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16295.7 LDB: =============== DONE WITH MIGRATION ================ 16295.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42837500 -18.8596 32.9809 295.92 32.9809 644.15 -378.758 295.92 -378.758 16.6961 GPRESSURE: 42837500 223.53 18.6762 346.199 140.826 419.379 -292.949 -15.6248 -360.47 75.2958 PRESSAVG: 42837500 -18.2783 30.2311 10.0116 30.2311 0.0177172 -20.0279 10.0116 -20.0279 11.8918 GPRESSAVG: 42837500 -17.4675 29.8517 11.6829 31.1079 -0.679699 -19.3252 9.612 -19.1432 12.502 TIMING: 42837500 CPU: 16296.5, 0.00837556/step Wall: 16296.5, 0.00837556/step, 16.6639 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42837500 1873.3664 10364.3085 6882.0873 72.0217 -67733.1748 -594.9195 0.0000 0.0000 21924.8410 -27211.4693 309.8310 -49136.3103 -27049.3745 310.7298 213.9955 239.4018 311404.6057 -2.1229 -1.8817 PRESSURE: 42838000 348.359 115.987 -102.334 115.987 -248.526 337.647 -102.334 337.647 -447.355 GPRESSURE: 42838000 359.929 324.67 -49.5922 -24.5443 -178.056 233.918 -212.614 504.77 -461.871 PRESSAVG: 42838000 29.1702 11.2006 -29.0725 11.2006 7.20723 17.0504 -29.0725 17.0504 8.29383 GPRESSAVG: 42838000 29.6947 12.8129 -29.5185 13.7304 6.33912 16.9458 -30.877 17.3062 9.26322 TIMING: 42838000 CPU: 16300.7, 0.00829961/step Wall: 16300.7, 0.00829961/step, 16.5116 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42838000 1895.9573 10481.1407 6832.8275 88.3676 -67512.1491 -552.7765 0.0000 0.0000 21726.0903 -27040.5422 307.0224 -48766.6325 -26875.4536 310.0193 -115.8405 -93.3326 312071.3000 14.8904 15.0990 PRESSURE: 42838500 134.658 -153.856 -314.719 -153.856 320.878 -201.957 -314.719 -201.957 -195.073 GPRESSURE: 42838500 187.795 -171.244 -229.357 -31.4608 288.511 -219.687 -374.942 66.8785 -192.465 PRESSAVG: 42838500 38.9535 31.68 -21.1233 31.68 -41.6039 -51.9254 -21.1233 -51.9254 22.868 GPRESSAVG: 42838500 39.6051 32.1305 -20.4671 32.41 -41.7838 -51.209 -21.1114 -51.0477 23.3352 TIMING: 42838500 CPU: 16304.9, 0.00841346/step Wall: 16304.9, 0.00841346/step, 16.7369 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42838500 1900.4495 10289.1102 6812.9508 84.0485 -67639.3767 -422.3693 0.0000 0.0000 21905.0974 -27070.0897 309.5520 -48975.1870 -26899.9159 310.8987 86.8209 94.6137 313303.8759 6.7392 7.0522 LDB: ============= START OF LOAD BALANCING ============== 16308.8 LDB: ============== END OF LOAD BALANCING =============== 16308.8 LDB: =============== DONE WITH MIGRATION ================ 16308.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16309.1 LDB: Largest compute 754 load 0.036262 is 12.3% of average load 0.294638 LDB: Average compute 0.010136 is 3.4% of average load 0.294638 LDB: TIME 16309.1 LOAD: AVG 0.294638 MAX 0.314208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16309.1 LOAD: AVG 0.294638 MAX 0.314208 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16309.1 LOAD: AVG 0.294638 MAX 0.310575 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16309.1 LDB: =============== DONE WITH MIGRATION ================ 16309.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42839000 -239.022 -259.125 -361.704 -259.125 58.0902 -212.557 -361.704 -212.557 354.478 GPRESSURE: 42839000 -117.482 -198.329 -315.148 37.4094 83.4022 -52.2612 -352.362 -235.171 220.064 PRESSAVG: 42839000 -33.0353 17.0653 -24.0417 17.0653 -25.3833 -31.6304 -24.0417 -31.6304 5.92961 GPRESSAVG: 42839000 -33.3385 18.5786 -22.7816 16.158 -24.9809 -31.6288 -24.4086 -33.622 4.65995 TIMING: 42839000 CPU: 16309.1, 0.0084087/step Wall: 16309.1, 0.0084087/step, 16.7263 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42839000 1912.8976 10491.9700 6831.3458 89.9769 -67880.0125 -344.8437 0.0000 0.0000 22019.9059 -26878.7600 311.1744 -48898.6660 -26706.8997 311.1661 57.8489 61.9949 311768.4566 -17.4963 -17.8865 PRESSURE: 42839500 920.225 300.236 139.567 300.236 214.229 336.49 139.567 336.49 -327.032 GPRESSURE: 42839500 989.758 228.775 109.582 265.977 77.3224 652.161 -22.5051 237.24 -212.085 PRESSAVG: 42839500 43.1044 49.0281 -39.7696 49.0281 -5.83993 16.1429 -39.7696 16.1429 -0.506529 GPRESSAVG: 42839500 42.7431 48.5531 -38.7298 48.6298 -6.36979 16.6588 -37.8304 15.5375 -0.515609 TIMING: 42839500 CPU: 16313.3, 0.00843024/step Wall: 16313.3, 0.00843024/step, 16.768 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42839500 1884.0705 10454.3174 6837.7502 82.9108 -68020.5405 -317.0619 0.0000 0.0000 22017.2023 -27061.3513 311.1362 -49078.5536 -26887.5215 311.9260 269.1408 284.9984 312118.7536 12.2526 11.9526 WRITING COORDINATES TO DCD FILE AT STEP 42840000 WRITING COORDINATES TO RESTART FILE AT STEP 42840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42840000 -619.857 154.056 289.541 154.056 -67.0176 -229.412 289.541 -229.412 58.6456 GPRESSURE: 42840000 -592.972 134.962 239.604 155.342 -11.6191 -229.063 199.448 -89.1202 30.1938 PRESSAVG: 42840000 -74.8171 48.8096 10.0269 48.8096 -17.2513 22.6793 10.0269 22.6793 27.4181 GPRESSAVG: 42840000 -77.2852 52.3047 7.91735 47.8446 -17.4367 21.7823 10.7728 21.9622 26.5514 TIMING: 42840000 CPU: 16317.5, 0.00837458/step Wall: 16317.5, 0.00837458/step, 16.6561 hours remaining, 3839.140625 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: 42840000 1905.5134 10466.8276 6882.7787 89.0697 -67664.8753 -587.6464 0.0000 0.0000 22009.5761 -26898.7562 311.0284 -48908.3323 -26725.6922 311.0313 -209.4098 -191.4658 312804.9660 -21.5501 -22.7235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42840000 LDB: ============= START OF LOAD BALANCING ============== 16322.2 LDB: ============== END OF LOAD BALANCING =============== 16322.2 LDB: =============== DONE WITH MIGRATION ================ 16322.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16322.6 LDB: Largest compute 128 load 0.038929 is 13.1% of average load 0.296376 LDB: Average compute 0.010171 is 3.4% of average load 0.296376 LDB: TIME 16322.6 LOAD: AVG 0.296376 MAX 0.318122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16322.6 LOAD: AVG 0.296376 MAX 0.318122 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16322.6 LOAD: AVG 0.296376 MAX 0.312493 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16322.6 LDB: =============== DONE WITH MIGRATION ================ 16322.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42840500 349.49 -462.105 364.321 -462.105 315.797 208.567 364.321 208.567 364.901 GPRESSURE: 42840500 219.312 -307.621 484.5 -454.994 380.672 252.773 206.997 149.278 366.728 PRESSAVG: 42840500 -2.35705 95.6021 6.99016 95.6021 0.571131 48.5735 6.99016 48.5735 -7.63051 GPRESSAVG: 42840500 -3.19595 93.5963 7.89996 96.2153 0.726151 50.6136 6.81241 47.993 -9.56163 TIMING: 42840500 CPU: 16321.7, 0.00841058/step Wall: 16321.7, 0.00841058/step, 16.7265 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42840500 1887.6520 10435.1389 6881.2047 85.5167 -67853.5228 -485.9219 0.0000 0.0000 22108.6813 -26941.2511 312.4289 -49049.9324 -26770.4138 311.6855 343.3961 322.2376 310976.6735 -3.1388 -4.0105 PRESSURE: 42841000 62.3159 -26.1819 -189.599 -26.1819 123.946 -160.462 -189.599 -160.462 354.751 GPRESSURE: 42841000 122.974 -84.7882 -1.43873 88.4342 195.366 -164.474 -152.159 -298.955 345.779 PRESSAVG: 42841000 -8.77913 35.444 -11.049 35.444 29.4222 -27.027 -11.049 -27.027 -14.0515 GPRESSAVG: 42841000 -9.46324 35.6871 -11.395 36.6019 30.5241 -25.311 -11.4323 -25.9231 -14.5099 TIMING: 42841000 CPU: 16325.9, 0.0084336/step Wall: 16325.9, 0.0084336/step, 16.7712 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42841000 1854.8830 10361.6241 6829.6282 83.0766 -67963.3071 -400.8776 0.0000 0.0000 22053.8255 -27181.1473 311.6537 -49234.9728 -27011.1291 311.2185 180.3377 221.3734 310559.9104 2.1972 2.1837 PRESSURE: 42841500 273.598 -159.794 430.949 -159.794 636.551 -237.836 430.949 -237.836 -463.209 GPRESSURE: 42841500 242.115 -39.709 332.48 -86.0879 565.926 -245.95 561.975 -273.171 -389.109 PRESSAVG: 42841500 -59.6464 -34.5097 46.433 -34.5097 105.184 36.7153 46.433 36.7153 -14.9748 GPRESSAVG: 42841500 -57.2894 -34.0568 45.9743 -34.2728 104.868 38.1358 46.9259 34.918 -15.1929 TIMING: 42841500 CPU: 16330.1, 0.008416/step Wall: 16330.1, 0.00841599/step, 16.735 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42841500 1881.3996 10346.8735 6809.1698 76.8956 -67476.3578 -568.8312 0.0000 0.0000 21754.5119 -27176.3386 307.4240 -48930.8505 -27005.7822 310.5437 148.9797 139.6438 311629.0666 10.1878 10.7952 LDB: ============= START OF LOAD BALANCING ============== 16335.8 LDB: ============== END OF LOAD BALANCING =============== 16335.8 LDB: =============== DONE WITH MIGRATION ================ 16335.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16336.1 LDB: Largest compute 128 load 0.039745 is 13.4% of average load 0.295654 LDB: Average compute 0.010159 is 3.4% of average load 0.295654 LDB: TIME 16336.1 LOAD: AVG 0.295654 MAX 0.32351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16336.1 LOAD: AVG 0.295654 MAX 0.32351 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16336.1 LOAD: AVG 0.295654 MAX 0.311658 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16336.1 LDB: =============== DONE WITH MIGRATION ================ 16336.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42842000 -119.824 -181.679 45.2424 -181.679 -495.249 -125.82 45.2424 -125.82 -206.77 GPRESSURE: 42842000 69.3881 -135.818 -63.8412 -171.408 -441.745 -107.892 -57.9661 53.0296 -362.136 PRESSAVG: 42842000 -13.7073 -26.9272 43.1482 -26.9272 27.0316 -50.1032 43.1482 -50.1032 -6.91212 GPRESSAVG: 42842000 -14.1571 -27.4067 43.425 -26.9543 25.2189 -50.9509 42.9227 -51.0181 -6.56629 TIMING: 42842000 CPU: 16334.4, 0.00851755/step Wall: 16334.4, 0.00851755/step, 16.9357 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42842000 1897.6779 10340.4108 6813.6650 87.1545 -67794.6298 -520.3547 0.0000 0.0000 22076.4532 -27099.6231 311.9735 -49176.0763 -26931.8224 310.5013 -273.9479 -244.8310 312132.4666 2.1374 1.4985 PRESSURE: 42842500 130.974 -398.897 93.8636 -398.897 827.95 273.316 93.8636 273.316 -96.0895 GPRESSURE: 42842500 246.752 -489.083 194.714 -337.577 807.615 520.638 12.2115 262.302 -99.2449 PRESSAVG: 42842500 7.68506 -40.0332 36.616 -40.0332 46.2729 29.3852 36.616 29.3852 21.3838 GPRESSAVG: 42842500 7.9878 -40.9306 37.8207 -40.9485 44.6468 27.6756 36.1477 28.7598 19.8231 TIMING: 42842500 CPU: 16338.6, 0.00842095/step Wall: 16338.6, 0.00842095/step, 16.7425 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42842500 1838.3244 10331.1646 6795.5693 78.9833 -67871.0623 -520.4541 0.0000 0.0000 21925.5043 -27421.9704 309.8404 -49347.4747 -27243.0395 311.4781 287.6117 318.3741 309987.0236 25.1139 24.1526 PRESSURE: 42843000 193.892 132.893 363.875 132.893 -729.358 280.34 363.875 280.34 -230.505 GPRESSURE: 42843000 110.034 6.08847 403.417 70.0582 -600.452 220.373 177.964 265.003 -153.014 PRESSAVG: 42843000 -8.194 -22.0031 13.4182 -22.0031 -1.12029 26.6383 13.4182 26.6383 3.15447 GPRESSAVG: 42843000 -8.5111 -20.7486 13.0723 -22.2731 -1.98898 26.4523 17.0172 27.5986 4.55432 TIMING: 42843000 CPU: 16342.8, 0.00845949/step Wall: 16342.8, 0.00845949/step, 16.8179 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42843000 1933.1457 10422.8815 6851.1642 74.2840 -67409.6603 -904.6819 0.0000 0.0000 21975.1664 -27057.7003 310.5422 -49032.8667 -26875.1813 310.0832 -255.3236 -214.4772 311226.0250 -2.0533 -1.9819 PRESSURE: 42843500 271.781 -13.8776 431.03 -13.8776 -162.144 17.0364 431.03 17.0364 -265.329 GPRESSURE: 42843500 264.174 123.185 470.408 -3.95535 -111.266 -35.9873 321.056 40.4604 -239.283 PRESSAVG: 42843500 -3.11141 -12.6728 21.7934 -12.6728 -61.1246 18.0321 21.7934 18.0321 -1.68984 GPRESSAVG: 42843500 -3.26604 -11.485 21.7729 -12.7914 -60.7369 18.6011 20.4996 15.6023 -2.76486 TIMING: 42843500 CPU: 16347, 0.00838343/step Wall: 16347, 0.00838343/step, 16.6656 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42843500 1856.0001 10255.6641 6801.3833 73.8547 -67848.9451 -506.6197 0.0000 0.0000 22098.1111 -27270.5514 312.2796 -49368.6625 -27103.0045 310.7119 -51.8972 -28.7918 311171.4507 -21.9753 -22.2559 LDB: ============= START OF LOAD BALANCING ============== 16349.2 LDB: ============== END OF LOAD BALANCING =============== 16349.2 LDB: =============== DONE WITH MIGRATION ================ 16349.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16349.6 LDB: Largest compute 754 load 0.037109 is 12.5% of average load 0.296311 LDB: Average compute 0.010195 is 3.4% of average load 0.296311 LDB: TIME 16349.6 LOAD: AVG 0.296311 MAX 0.322467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16349.6 LOAD: AVG 0.296311 MAX 0.322467 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16349.6 LOAD: AVG 0.296311 MAX 0.312468 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16349.6 LDB: =============== DONE WITH MIGRATION ================ 16349.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42844000 7.98819 -49.5457 52.6285 -49.5457 -271.346 -113.267 52.6285 -113.267 181.728 GPRESSURE: 42844000 6.19069 -131.761 3.18494 -237.627 -205.024 120.797 67.4048 35.1257 137.328 PRESSAVG: 42844000 -6.66656 2.7881 47.5965 2.7881 7.29093 15.3345 47.5965 15.3345 -10.6057 GPRESSAVG: 42844000 -6.6452 1.73049 46.6637 3.26008 7.37396 15.5016 45.4044 15.4308 -11.6652 TIMING: 42844000 CPU: 16351.2, 0.0083695/step Wall: 16351.2, 0.0083695/step, 16.6367 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42844000 1820.5165 10426.7677 6849.2702 88.0034 -67913.6504 -486.3164 0.0000 0.0000 21935.6702 -27279.7387 309.9840 -49215.4089 -27115.8642 310.1003 -27.2101 -20.5020 312466.1146 -3.3271 -3.6455 PRESSURE: 42844500 -553.542 83.1152 -389.677 83.1152 -141.397 -236.181 -389.677 -236.181 343.155 GPRESSURE: 42844500 -486.248 111.692 -415.392 -30.7169 -166.972 -305.655 -374.886 -146.155 319.64 PRESSAVG: 42844500 -76.2796 -20.0788 -58.0628 -20.0788 48.653 -36.2687 -58.0628 -36.2687 -5.50422 GPRESSAVG: 42844500 -76.2024 -19.119 -57.2692 -20.0569 48.824 -35.2646 -55.2375 -35.4294 -6.52846 TIMING: 42844500 CPU: 16355.4, 0.00842714/step Wall: 16355.4, 0.00842714/step, 16.7501 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42844500 1811.4371 10363.3065 6820.0838 73.6563 -67813.4884 -598.5528 0.0000 0.0000 22029.1592 -27314.3983 311.3052 -49343.5576 -27135.8838 309.7172 -117.2617 -111.1935 311181.5864 -11.0436 -11.3023 WRITING COORDINATES TO DCD FILE AT STEP 42845000 WRITING COORDINATES TO RESTART FILE AT STEP 42845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42845000 -770.256 337.028 -321.22 337.028 -165.125 -201.47 -321.22 -201.47 -345.832 GPRESSURE: 42845000 -722.71 146.91 -442.981 327.318 -153.565 -417.682 -231.355 -64.6342 -330.022 PRESSAVG: 42845000 -60.1798 -8.33562 -9.62452 -8.33562 21.4345 -48.401 -9.62452 -48.401 -16.0495 GPRESSAVG: 42845000 -58.6784 -8.65543 -10.0559 -7.61768 22.1165 -48.8657 -10.0996 -46.9156 -13.7992 TIMING: 42845000 CPU: 16359.6, 0.00845143/step Wall: 16359.6, 0.00845142/step, 16.7972 hours remaining, 3839.140625 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: 42845000 1926.6255 10370.4736 6835.6419 84.3298 -67793.7781 -631.2322 0.0000 0.0000 21915.1735 -27292.7661 309.6944 -49207.9396 -27125.8077 310.4495 -427.0707 -402.0989 310853.6863 -18.2649 -16.7870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42845000 LDB: ============= START OF LOAD BALANCING ============== 16362.7 LDB: ============== END OF LOAD BALANCING =============== 16362.7 LDB: =============== DONE WITH MIGRATION ================ 16362.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16363 LDB: Largest compute 754 load 0.039507 is 13.3% of average load 0.296823 LDB: Average compute 0.010204 is 3.4% of average load 0.296823 LDB: TIME 16363.1 LOAD: AVG 0.296823 MAX 0.322654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16363.1 LOAD: AVG 0.296823 MAX 0.322654 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16363.1 LOAD: AVG 0.296823 MAX 0.313098 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16363.1 LDB: =============== DONE WITH MIGRATION ================ 16363.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42845500 -652.831 -323.558 -231.328 -323.558 -240.111 -25.5258 -231.328 -25.5258 -133.13 GPRESSURE: 42845500 -602.249 -223.034 73.9927 -167.973 -160.997 34.99 -300.436 -36.542 -203.7 PRESSAVG: 42845500 -99.248 -12.022 -61.0258 -12.022 104.486 36.1408 -61.0258 36.1408 -14.4524 GPRESSAVG: 42845500 -99.3378 -13.1389 -59.5976 -11.7759 107.102 37.1981 -60.9888 33.0374 -16.6486 TIMING: 42845500 CPU: 16363.9, 0.00844972/step Wall: 16363.9, 0.00844972/step, 16.7926 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42845500 1876.8882 10424.2990 6845.3512 83.5637 -67584.3194 -661.5324 0.0000 0.0000 22063.9936 -26951.7561 311.7974 -49015.7497 -26785.9934 311.5846 -342.0238 -322.3151 311126.0549 -3.0713 -2.9615 PRESSURE: 42846000 -69.5907 135.253 20.9084 135.253 -120.321 184.59 20.9084 184.59 129.026 GPRESSURE: 42846000 -144.614 86.7158 96.3933 181.154 -54.2039 143.13 -114.146 86.21 206.169 PRESSAVG: 42846000 18.3472 39.9585 -7.76005 39.9585 32.286 -21.0838 -7.76005 -21.0838 -23.613 GPRESSAVG: 42846000 18.1408 41.7088 -8.56279 37.9287 29.7731 -21.2926 -7.22065 -21.0216 -23.2721 TIMING: 42846000 CPU: 16368.1, 0.00845578/step Wall: 16368.1, 0.00845578/step, 16.8035 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42846000 1873.8707 10374.0121 6883.5903 81.9708 -67836.5968 -525.3713 0.0000 0.0000 22229.3750 -26919.1493 314.1345 -49148.5243 -26739.2580 312.3910 -20.2950 2.4501 310315.3415 9.0067 8.2139 PRESSURE: 42846500 -24.5756 -180.396 -48.6512 -180.396 222.543 232.797 -48.6512 232.797 -434.294 GPRESSURE: 42846500 -9.80574 -147.851 -16.3602 -81.8278 317.525 122.433 -202.234 293.895 -467.103 PRESSAVG: 42846500 30.6532 18.6644 -33.2871 18.6644 23.0141 8.46683 -33.2871 8.46683 -8.67502 GPRESSAVG: 42846500 29.7185 18.2018 -35.0467 19.2548 24.3735 9.19352 -31.0172 7.00468 -8.78233 TIMING: 42846500 CPU: 16372.3, 0.00845814/step Wall: 16372.3, 0.00845814/step, 16.807 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42846500 1859.2063 10233.0672 6723.8962 79.6235 -67788.5422 -550.2826 0.0000 0.0000 21949.3327 -27493.6989 310.1771 -49443.0316 -27315.8817 311.2394 -78.7755 -53.1277 311656.0731 14.9974 15.1032 LDB: ============= START OF LOAD BALANCING ============== 16376.2 LDB: ============== END OF LOAD BALANCING =============== 16376.2 LDB: =============== DONE WITH MIGRATION ================ 16376.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16376.6 LDB: Largest compute 754 load 0.038537 is 13.0% of average load 0.295909 LDB: Average compute 0.010188 is 3.4% of average load 0.295909 LDB: TIME 16376.6 LOAD: AVG 0.295909 MAX 0.31817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16376.6 LOAD: AVG 0.295909 MAX 0.31817 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16376.6 LOAD: AVG 0.295909 MAX 0.312032 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16376.6 LDB: =============== DONE WITH MIGRATION ================ 16376.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42847000 249.328 128.833 67.8765 128.833 622.618 -4.09373 67.8765 -4.09373 -327.866 GPRESSURE: 42847000 312.692 67.3429 70.6981 89.9575 472.104 -129.867 57.3723 -13.689 -218.887 PRESSAVG: 42847000 -56.7563 17.8154 7.01719 17.8154 85.6702 -10.3076 7.01719 -10.3076 -7.55263 GPRESSAVG: 42847000 -54.6489 19.5434 7.2248 16.0224 85.788 -14.1727 7.86199 -8.39929 -6.27981 TIMING: 42847000 CPU: 16376.5, 0.00846286/step Wall: 16376.5, 0.00846285/step, 16.8152 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42847000 1897.6718 10341.9729 6781.5246 91.9200 -67823.5941 -591.4325 0.0000 0.0000 21833.9025 -27468.0348 308.5459 -49301.9373 -27298.7607 309.2098 181.3602 188.6364 309803.1012 7.1204 8.2864 PRESSURE: 42847500 -518.697 164.082 58.5369 164.082 42.3989 -7.34111 58.5369 -7.34111 -138.26 GPRESSURE: 42847500 -512.608 139.813 265.445 306.618 49.2354 140.851 -54.1234 -53.4894 -131.716 PRESSAVG: 42847500 -94.5942 13.4908 53.1978 13.4908 90.0983 -8.69065 53.1978 -8.69065 -20.0653 GPRESSAVG: 42847500 -96.0681 12.6311 53.2671 14.7469 91.0592 -7.40001 53.4347 -9.83773 -19.8195 TIMING: 42847500 CPU: 16380.7, 0.0083786/step Wall: 16380.7, 0.0083786/step, 16.6467 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42847500 1896.0037 10418.9713 6786.3051 83.1553 -67736.7539 -714.3636 0.0000 0.0000 21940.5229 -27326.1592 310.0526 -49266.6821 -27160.3929 309.3954 -204.8527 -198.3626 312106.1798 -8.1871 -8.2761 PRESSURE: 42848000 -261.117 155.629 14.076 155.629 107.176 -421.327 14.076 -421.327 -608.697 GPRESSURE: 42848000 -283.837 38.9754 -68.4446 55.9887 226.733 -400.934 -148.761 -335.123 -613.375 PRESSAVG: 42848000 2.69816 -25.391 0.123171 -25.391 43.1217 35.6313 0.123171 35.6313 -25.8302 GPRESSAVG: 42848000 2.3822 -26.1011 -0.911536 -24.7977 43.0874 35.3365 0.528654 33.9749 -24.3208 TIMING: 42848000 CPU: 16384.9, 0.00839531/step Wall: 16384.9, 0.00839531/step, 16.6787 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42848000 1878.7447 10379.2156 6791.6851 88.9773 -67938.8493 -423.7545 0.0000 0.0000 21954.6694 -27269.3116 310.2525 -49223.9811 -27106.1912 310.3627 -254.2126 -223.4927 310369.9057 6.6632 7.0496 LDB: ============= START OF LOAD BALANCING ============== 16389.7 LDB: ============== END OF LOAD BALANCING =============== 16389.7 LDB: =============== DONE WITH MIGRATION ================ 16389.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16390.1 LDB: Largest compute 754 load 0.038079 is 12.8% of average load 0.296629 LDB: Average compute 0.010170 is 3.4% of average load 0.296629 LDB: TIME 16390.1 LOAD: AVG 0.296629 MAX 0.318664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16390.1 LOAD: AVG 0.296629 MAX 0.318664 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16390.1 LOAD: AVG 0.296629 MAX 0.312775 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16390.1 LDB: =============== DONE WITH MIGRATION ================ 16390.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42848500 -80.1092 195.419 152.745 195.419 -735.351 -115.694 152.745 -115.694 -119.977 GPRESSURE: 42848500 -141.168 166.894 94.0119 327.934 -686.572 3.27957 189.381 -370.806 6.93308 PRESSAVG: 42848500 -36.4041 -56.7688 2.98724 -56.7688 23.117 6.60195 2.98724 6.60195 12.7984 GPRESSAVG: 42848500 -34.4332 -57.4673 3.72264 -55.8726 21.8207 6.7579 1.41509 3.56834 11.794 TIMING: 42848500 CPU: 16389.2, 0.00847363/step Wall: 16389.2, 0.00847363/step, 16.8331 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42848500 1861.1557 10410.4558 6767.1839 83.0809 -67710.8015 -637.3766 0.0000 0.0000 21959.2571 -27267.0447 310.3174 -49226.3018 -27093.2918 310.6352 -311.8125 -273.6022 311795.9369 -0.1629 -0.2728 PRESSURE: 42849000 -15.4596 -289.07 203.869 -289.07 -140.365 360.106 203.869 360.106 103.509 GPRESSURE: 42849000 -120.898 -260.242 219.667 -197.36 -132.517 406.042 -74.337 434.993 223.867 PRESSAVG: 42849000 -35.069 15.0821 11.0772 15.0821 10.4686 -27.0193 11.0772 -27.0193 17.2263 GPRESSAVG: 42849000 -35.2997 17.5648 12.8283 14.7122 10.1946 -29.8955 11.732 -26.2718 17.0335 TIMING: 42849000 CPU: 16393.4, 0.00839465/step Wall: 16393.4, 0.00839465/step, 16.675 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42849000 1791.5050 10216.9499 6808.9896 79.1046 -67791.0969 -618.2616 0.0000 0.0000 21985.1600 -27527.6492 310.6834 -49512.8092 -27358.4515 309.2890 -17.4384 -9.8493 311764.0395 -2.4580 -2.6906 PRESSURE: 42849500 -16.0046 190.074 147.297 190.074 173.45 -150.089 147.297 -150.089 226.325 GPRESSURE: 42849500 3.70947 91.5734 -52.4137 209.889 177.725 -319.522 281.672 -288.679 216.687 PRESSAVG: 42849500 -17.8781 15.7854 -32.3257 15.7854 50.2825 15.7573 -32.3257 15.7573 -17.9102 GPRESSAVG: 42849500 -16.6053 15.1368 -31.7229 18.6692 47.8524 14.3014 -29.6293 16.3974 -17.0256 TIMING: 42849500 CPU: 16397.6, 0.00844384/step Wall: 16397.6, 0.00844384/step, 16.7716 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42849500 1861.8682 10223.7459 6807.7242 82.1808 -67868.2747 -586.7369 0.0000 0.0000 21743.7551 -27735.7373 307.2720 -49479.4925 -27570.0408 308.0486 127.9237 132.7072 310618.1219 4.8314 4.7405 LDB: ============= START OF LOAD BALANCING ============== 16403.2 LDB: ============== END OF LOAD BALANCING =============== 16403.2 LDB: =============== DONE WITH MIGRATION ================ 16403.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16403.6 LDB: Largest compute 754 load 0.039970 is 13.5% of average load 0.297172 LDB: Average compute 0.010222 is 3.4% of average load 0.297172 LDB: TIME 16403.6 LOAD: AVG 0.297172 MAX 0.325199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16403.6 LOAD: AVG 0.297172 MAX 0.325199 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16403.6 LOAD: AVG 0.297172 MAX 0.312709 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16403.6 LDB: =============== DONE WITH MIGRATION ================ 16403.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42850000 WRITING COORDINATES TO RESTART FILE AT STEP 42850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42850000 -732.098 -59.9981 3.34306 -59.9981 -542.641 48.5518 3.34306 48.5518 283.586 GPRESSURE: 42850000 -518.11 -204.206 84.2152 60.6331 -355.073 44.1028 106.008 -83.8314 -24.2612 PRESSAVG: 42850000 -29.6764 58.6117 36.1013 58.6117 4.59052 21.7942 36.1013 21.7942 -24.2206 GPRESSAVG: 42850000 -29.2653 60.9629 34.9326 56.5469 4.52088 22.4357 33.7926 19.7359 -24.7458 TIMING: 42850000 CPU: 16401.9, 0.0085515/step Wall: 16401.9, 0.0085515/step, 16.9842 hours remaining, 3839.140625 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: 42850000 1850.6413 10406.3088 6778.1245 85.5125 -67912.7140 -547.8460 0.0000 0.0000 22097.5521 -27242.4209 312.2717 -49339.9729 -27059.9254 309.1464 -330.3844 -299.1481 311423.9972 -16.4355 -16.4967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42850000 PRESSURE: 42850500 384.889 -62.933 281.905 -62.933 -393.425 0.425859 281.905 0.425859 -295.669 GPRESSURE: 42850500 375.819 -2.8135 286.963 44.2455 -271.726 32.7982 307.174 25.4944 -309.183 PRESSAVG: 42850500 24.7888 27.3823 3.48644 27.3823 -42.3049 -19.6911 3.48644 -19.6911 -29.1722 GPRESSAVG: 42850500 26.4008 24.9586 5.04566 28.4207 -40.3751 -20.3622 3.37843 -18.2418 -27.7039 TIMING: 42850500 CPU: 16406.1, 0.00840555/step Wall: 16406.1, 0.00840555/step, 16.6932 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42850500 1882.5652 10375.4846 6833.8110 83.6589 -67860.9682 -689.6386 0.0000 0.0000 21789.1834 -27585.9037 307.9140 -49375.0871 -27408.3910 310.0150 -101.4017 -68.3635 310050.7196 -15.5628 -13.8928 PRESSURE: 42851000 -1017.86 -132.747 -230.43 -132.747 -511.814 -62.3594 -230.43 -62.3594 226.01 GPRESSURE: 42851000 -1099.13 -193.215 -232.657 148.214 -338.989 -63.0883 -233.928 -146.103 185.57 PRESSAVG: 42851000 -29.9318 53.8235 -11.1983 53.8235 20.4139 54.2244 -11.1983 54.2244 19.8143 GPRESSAVG: 42851000 -27.9626 54.3514 -12.0922 51.5456 21.0094 53.1292 -10.5936 54.1889 19.0842 TIMING: 42851000 CPU: 16410.3, 0.00838008/step Wall: 16410.3, 0.00838008/step, 16.6414 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42851000 1803.3630 10352.9755 6811.1751 73.0712 -67866.1502 -778.4018 0.0000 0.0000 21937.0527 -27666.9145 310.0036 -49603.9672 -27479.1986 308.7063 -434.5539 -417.5167 310525.1398 3.4321 4.0436 PRESSURE: 42851500 -77.7056 246.085 223.86 246.085 211.208 320.783 223.86 320.783 -295.066 GPRESSURE: 42851500 -69.2291 187.043 271.193 194.987 190.555 152.064 240.228 447.23 -231.572 PRESSAVG: 42851500 -46.7783 81.007 33.9391 81.007 77.6425 55.0084 33.9391 55.0084 0.628465 GPRESSAVG: 42851500 -48.0115 79.5383 34.599 82.9009 76.7707 56.1249 34.8822 55.2928 4.78196 TIMING: 42851500 CPU: 16414.5, 0.00843481/step Wall: 16414.5, 0.00843481/step, 16.749 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42851500 1858.8522 10359.5191 6865.7596 90.0866 -67983.0308 -498.6513 0.0000 0.0000 21895.9953 -27411.4693 309.4234 -49307.4646 -27239.8898 310.0432 -53.8542 -36.7487 309645.2782 10.4976 11.1804 LDB: ============= START OF LOAD BALANCING ============== 16416.7 LDB: ============== END OF LOAD BALANCING =============== 16416.7 LDB: =============== DONE WITH MIGRATION ================ 16416.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16417 LDB: Largest compute 754 load 0.038661 is 13.0% of average load 0.297038 LDB: Average compute 0.010242 is 3.4% of average load 0.297038 LDB: TIME 16417.1 LOAD: AVG 0.297038 MAX 0.320629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16417.1 LOAD: AVG 0.297038 MAX 0.320629 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16417.1 LOAD: AVG 0.297038 MAX 0.313208 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16417.1 LDB: =============== DONE WITH MIGRATION ================ 16417.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42852000 -331.899 106.812 400.447 106.812 -606.063 82.8469 400.447 82.8469 -767.807 GPRESSURE: 42852000 -393.088 97.6224 391.571 249.638 -589.032 36.4913 250.698 124.309 -660.651 PRESSAVG: 42852000 -16.4661 70.517 71.5514 70.517 -29.699 68.3345 71.5514 68.3345 15.6018 GPRESSAVG: 42852000 -14.7498 71.1174 69.8202 70.3506 -29.1138 66.8417 71.2929 68.2647 15.3271 TIMING: 42852000 CPU: 16418.7, 0.00842708/step Wall: 16418.7, 0.00842708/step, 16.7324 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42852000 1878.1078 10315.1911 6817.5288 77.1281 -67766.0937 -759.3632 0.0000 0.0000 21962.9256 -27474.5755 310.3692 -49437.5011 -27286.1358 309.8019 -568.5894 -547.5904 310134.6156 -10.1877 -9.5122 PRESSURE: 42852500 453.774 181.752 74.0551 181.752 25.2553 135.035 74.0551 135.035 -168.175 GPRESSURE: 42852500 350.013 73.9743 23.7523 318.234 222.298 257.208 -22.1367 131.193 -172.629 PRESSAVG: 42852500 41.3643 24.7266 62.1063 24.7266 -22.4076 38.18 62.1063 38.18 -17.9356 GPRESSAVG: 42852500 41.0262 24.3333 63.5784 23.4865 -21.8326 38.5627 62.665 38.1084 -17.0127 TIMING: 42852500 CPU: 16422.9, 0.0083297/step Wall: 16422.9, 0.0083297/step, 16.5379 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42852500 1826.9643 10410.7058 6850.6750 78.5402 -67820.0447 -714.9729 0.0000 0.0000 22074.5849 -27293.5473 311.9471 -49368.1323 -27128.4795 309.8145 103.6181 133.2276 310135.0705 0.3403 0.7270 PRESSURE: 42853000 -498.861 -40.1952 105.729 -40.1952 -75.3845 -260.448 105.729 -260.448 481.104 GPRESSURE: 42853000 -327.86 23.285 241.776 -192.774 -232.763 -396.726 -93.3059 -259.069 525.039 PRESSAVG: 42853000 97.6805 8.48098 -62.4033 8.48098 -67.1155 -42.1804 -62.4033 -42.1804 -13.1721 GPRESSAVG: 42853000 95.9503 7.80397 -61.0627 11.2318 -68.5519 -43.8474 -62.3908 -43.5418 -11.3475 TIMING: 42853000 CPU: 16427, 0.00836334/step Wall: 16427, 0.00836334/step, 16.6036 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42853000 1923.4284 10411.6534 6860.1069 89.7680 -67693.5659 -688.9922 0.0000 0.0000 21699.5164 -27398.0849 306.6468 -49097.6014 -27225.6452 310.1546 -31.0473 -11.8613 312320.7804 5.7976 5.3503 LDB: ============= START OF LOAD BALANCING ============== 16430.1 LDB: ============== END OF LOAD BALANCING =============== 16430.1 LDB: =============== DONE WITH MIGRATION ================ 16430.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16430.4 LDB: Largest compute 754 load 0.040750 is 13.8% of average load 0.295573 LDB: Average compute 0.010158 is 3.4% of average load 0.295573 LDB: TIME 16430.4 LOAD: AVG 0.295573 MAX 0.326988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16430.4 LOAD: AVG 0.295573 MAX 0.326988 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16430.4 LOAD: AVG 0.295573 MAX 0.311555 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16430.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16430.5 PRESSURE: 42853500 125.18 481.562 -329.022 481.562 -1276.6 -32.3449 -329.022 -32.3449 -519.035 GPRESSURE: 42853500 -131.687 239.862 -275.919 359.327 -1066.09 71.5648 -225.412 125.687 -483.147 PRESSAVG: 42853500 -26.5901 41.9268 30.1928 41.9268 18.8017 -33.5655 30.1928 -33.5655 3.7185 GPRESSAVG: 42853500 -26.211 42.3251 29.3437 40.0207 19.0364 -31.1906 29.9499 -31.704 2.11581 TIMING: 42853500 CPU: 16431.2, 0.00833703/step Wall: 16431.2, 0.00833703/step, 16.5502 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42853500 1865.4094 10342.0787 6931.3265 77.1118 -67795.5980 -696.7307 0.0000 0.0000 21924.8737 -27351.5285 309.8315 -49276.4022 -27184.3891 309.4973 -556.8185 -560.3079 312263.4549 -1.3566 -1.6863 PRESSURE: 42854000 -330.48 -93.7982 -419.817 -93.7982 -35.0407 79.0313 -419.817 79.0313 64.0983 GPRESSURE: 42854000 -296.005 -84.8974 -358.631 -142.17 -15.0235 -67.322 -384.083 -53.9677 77.0052 PRESSAVG: 42854000 -69.7911 -27.8363 19.2881 -27.8363 -1.54597 -41.4524 19.2881 -41.4524 1.78689 GPRESSAVG: 42854000 -70.4947 -25.9638 21.7198 -26.3294 -0.891496 -39.3439 18.2537 -41.7859 4.06668 TIMING: 42854000 CPU: 16435.4, 0.00840076/step Wall: 16435.4, 0.00840075/step, 16.6755 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42854000 1884.7049 10443.3090 6849.8750 94.0095 -67386.6107 -899.2641 0.0000 0.0000 21805.8196 -27208.1569 308.1490 -49013.9765 -27036.2213 310.3397 -100.4741 -78.0076 312224.9662 -23.1834 -22.4398 PRESSURE: 42854500 124.765 -2.50793 -337.425 -2.50793 -76.3704 -299.872 -337.425 -299.872 -290.116 GPRESSURE: 42854500 -6.32173 -136.024 -263.85 -63.2752 28.9607 -387.004 -322.553 -345.665 -232.557 PRESSAVG: 42854500 -21.7811 45.3158 -73.1577 45.3158 26.1258 -70.224 -73.1577 -70.224 -21.168 GPRESSAVG: 42854500 -21.5072 45.4803 -73.1836 46.9954 26.8511 -70.3621 -73.9302 -69.6267 -18.294 TIMING: 42854500 CPU: 16439.6, 0.00843851/step Wall: 16439.6, 0.00843851/step, 16.7493 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42854500 1849.7352 10357.1349 6817.2198 77.9679 -67449.0239 -742.8862 0.0000 0.0000 21964.1058 -27125.7466 310.3859 -49089.8523 -26948.0199 311.8843 -80.5739 -69.9726 311146.8950 -5.6078 -4.3167 LDB: ============= START OF LOAD BALANCING ============== 16443.6 LDB: ============== END OF LOAD BALANCING =============== 16443.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16443.6 LDB: ============= START OF LOAD BALANCING ============== 16443.9 LDB: Largest compute 754 load 0.039047 is 13.2% of average load 0.296366 LDB: Average compute 0.010214 is 3.4% of average load 0.296366 LDB: TIME 16443.9 LOAD: AVG 0.296366 MAX 0.340085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16443.9 LOAD: AVG 0.296366 MAX 0.340085 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16443.9 LOAD: AVG 0.296366 MAX 0.312502 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16443.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16443.9 PRESSURE: 42855000 -455.062 -187.381 -29.3224 -187.381 223.609 113.795 -29.3224 113.795 411.805 GPRESSURE: 42855000 -343.453 -239.272 -100.097 -342.333 -13.0185 -61.3381 -160.239 -126.229 490.734 PRESSAVG: 42855000 -57.6127 -15.4861 -39.4582 -15.4861 95.736 -51.9234 -39.4582 -51.9234 18.494 GPRESSAVG: 42855000 -55.4525 -15.0387 -40.5483 -15.958 93.5266 -50.3778 -37.9766 -53.9783 19.6221 TIMING: 42855000 CPU: 16443.9, 0.0084993/step Wall: 16443.9, 0.0084993/step, 16.8688 hours remaining, 3839.140625 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: 42855000 1892.0961 10242.0921 6831.5035 80.9393 -67664.7686 -637.5274 0.0000 0.0000 21792.9287 -27462.7365 307.9669 -49255.6652 -27293.4204 309.7359 60.1174 44.7542 309805.1214 18.8724 19.2321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42855000 WRITING COORDINATES TO DCD FILE AT STEP 42855000 WRITING COORDINATES TO RESTART FILE AT STEP 42855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42855500 129.292 -233.762 327.534 -233.762 325.58 71.6629 327.534 71.6629 40.6812 GPRESSURE: 42855500 166.247 -226.009 207.986 -107.165 339.297 194.292 249.116 -171.041 57.2283 PRESSAVG: 42855500 -70.0422 2.41321 38.4829 2.41321 92.5306 -0.612602 38.4829 -0.612602 35.2489 GPRESSAVG: 42855500 -69.2059 1.49309 40.1611 4.13766 90.668 1.27934 36.6866 -0.759117 35.7525 TIMING: 42855500 CPU: 16448.1, 0.00841029/step Wall: 16448.1, 0.00841029/step, 16.6909 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42855500 1891.5460 10351.5279 6837.7887 72.9231 -68000.8425 -527.9627 0.0000 0.0000 21824.7815 -27550.2380 308.4170 -49375.0195 -27372.6948 309.1341 165.1843 187.5908 311115.5614 19.2458 19.0715 PRESSURE: 42856000 -102.271 -135.349 -120.96 -135.349 -142.354 -209.186 -120.96 -209.186 -34.978 GPRESSURE: 42856000 -133.412 88.3505 -1.65641 -322.715 -59.5623 -146.496 -206.02 -219.247 -50.8866 PRESSAVG: 42856000 -14.741 -61.3727 -24.5665 -61.3727 -11.7875 -35.9239 -24.5665 -35.9239 22.2673 GPRESSAVG: 42856000 -15.8384 -59.1527 -24.8982 -62.1904 -13.7033 -36.1203 -24.626 -34.5228 20.9372 TIMING: 42856000 CPU: 16452.3, 0.00837973/step Wall: 16452.3, 0.00837973/step, 16.6291 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42856000 1887.0256 10350.8643 6898.2495 81.3823 -67738.0865 -643.9320 0.0000 0.0000 22070.9939 -27093.5029 311.8964 -49164.4968 -26918.9345 310.3346 -93.2012 -81.2868 310545.4912 -1.4204 -2.8682 LDB: ============= START OF LOAD BALANCING ============== 16457 LDB: ============== END OF LOAD BALANCING =============== 16457 LDB: =============== DONE WITH MIGRATION ================ 16457 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16457.4 LDB: Largest compute 754 load 0.040670 is 13.7% of average load 0.296042 LDB: Average compute 0.010203 is 3.4% of average load 0.296042 LDB: TIME 16457.4 LOAD: AVG 0.296042 MAX 0.318259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16457.4 LOAD: AVG 0.296042 MAX 0.318259 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16457.4 LOAD: AVG 0.296042 MAX 0.311913 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16457.4 LDB: =============== DONE WITH MIGRATION ================ 16457.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42856500 -297.049 -392.911 -558.955 -392.911 248.469 19.5577 -558.955 19.5577 671.509 GPRESSURE: 42856500 -226.813 -357.189 -490.095 -269.204 404.931 3.61802 -489.982 126.081 552.213 PRESSAVG: 42856500 -57.5944 -57.4446 -2.27922 -57.4446 55.8725 -38.3879 -2.27922 -38.3879 -3.31659 GPRESSAVG: 42856500 -57.0576 -59.1194 -1.17417 -57.089 58.4816 -37.2206 -1.3887 -37.391 -5.45297 TIMING: 42856500 CPU: 16456.5, 0.00839084/step Wall: 16456.5, 0.00839084/step, 16.65 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42856500 1872.5613 10352.7629 6886.7429 78.6733 -67881.5864 -394.8822 0.0000 0.0000 21966.3368 -27119.3913 310.4174 -49085.7281 -26952.5617 310.5783 207.6429 243.4436 311474.3109 -1.6795 -1.3430 PRESSURE: 42857000 -346.244 78.5511 -330.626 78.5511 297.352 221.55 -330.626 221.55 -34.7905 GPRESSURE: 42857000 -330.564 115.605 -371.311 75.6061 277.942 217.992 -233.742 114.961 20.6124 PRESSAVG: 42857000 -9.7439 -20.4275 3.43773 -20.4275 31.2079 -18.0377 3.43773 -18.0377 -5.56278 GPRESSAVG: 42857000 -12.6581 -19.2679 4.24332 -22.2479 30.1078 -16.9708 1.95782 -20.1528 -2.21446 TIMING: 42857000 CPU: 16460.7, 0.00849305/step Wall: 16460.7, 0.00849305/step, 16.8516 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42857000 1875.2967 10425.7121 6836.7059 85.8618 -68007.1612 -475.0093 0.0000 0.0000 22011.6289 -27246.9651 311.0574 -49258.5939 -27082.9971 310.3588 -27.8942 -10.6700 310013.9328 5.3004 5.0784 PRESSURE: 42857500 314.978 98.466 -0.0194468 98.466 280.365 -484.029 -0.0194467 -484.029 490.09 GPRESSURE: 42857500 292.385 95.4105 -62.6427 117.735 477.15 -312.41 -22.4998 -453.969 386.239 PRESSAVG: 42857500 -1.57767 7.12742 -30.541 7.12742 -47.0883 -37.3353 -30.541 -37.3353 -21.321 GPRESSAVG: 42857500 -0.123072 7.03517 -30.6767 11.0518 -46.5825 -38.3396 -32.1839 -33.5323 -22.4267 TIMING: 42857500 CPU: 16465, 0.00848051/step Wall: 16465, 0.00848051/step, 16.8256 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42857500 1825.6208 10338.0550 6761.1701 87.5827 -67649.8234 -606.2637 0.0000 0.0000 21996.1763 -27247.4823 310.8391 -49243.6585 -27060.7255 309.9729 361.8109 385.2578 309770.1427 -23.3290 -23.0441 LDB: ============= START OF LOAD BALANCING ============== 16470.6 LDB: ============== END OF LOAD BALANCING =============== 16470.6 LDB: =============== DONE WITH MIGRATION ================ 16470.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16471 LDB: Largest compute 754 load 0.039560 is 13.3% of average load 0.296903 LDB: Average compute 0.010232 is 3.4% of average load 0.296903 LDB: TIME 16471 LOAD: AVG 0.296903 MAX 0.324017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16471 LOAD: AVG 0.296903 MAX 0.324017 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16471 LOAD: AVG 0.296903 MAX 0.312748 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16471 LDB: =============== DONE WITH MIGRATION ================ 16471 Info: useSync: 1 useProxySync: 0 PRESSURE: 42858000 372.208 119.162 290.248 119.162 -402.979 421.542 290.248 421.542 94.4762 GPRESSURE: 42858000 225.267 160.977 153.787 -140.959 -262.179 478.654 288.064 495.79 134.198 PRESSAVG: 42858000 42.6205 29.7042 49.9902 29.7042 15.2814 24.8201 49.9902 24.8201 -5.84586 GPRESSAVG: 42858000 40.2541 30.3641 49.3667 28.9529 14.6809 25.2438 50.5538 23.5101 -4.69743 TIMING: 42858000 CPU: 16469.3, 0.00860555/step Wall: 16469.3, 0.00860555/step, 17.0725 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42858000 1875.1166 10369.0843 6809.2515 81.0319 -67660.1219 -685.2123 0.0000 0.0000 21739.8964 -27470.9536 307.2175 -49210.8500 -27307.8305 309.6933 21.2351 32.4287 310945.3373 17.3520 16.7459 PRESSURE: 42858500 -417.839 316.157 -31.0575 316.157 359.838 -331.353 -31.0575 -331.353 284.053 GPRESSURE: 42858500 -465.261 245.363 121.766 297.915 444.201 -391.249 30.485 -301.289 258.826 PRESSAVG: 42858500 21.5114 14.1254 -8.19253 14.1254 8.62972 -58.7318 -8.19253 -58.7318 10.9319 GPRESSAVG: 42858500 24.7264 14.7494 -7.73795 16.7687 7.15885 -59.2402 -8.72151 -57.7381 10.2035 TIMING: 42858500 CPU: 16473.5, 0.00849055/step Wall: 16473.5, 0.00849055/step, 16.8431 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42858500 1877.3627 10201.2727 6783.0809 84.3098 -67764.2452 -631.2692 0.0000 0.0000 21950.1566 -27499.3318 310.1887 -49449.4883 -27322.3133 309.4843 75.3508 79.2556 309186.3178 13.6910 14.0296 PRESSURE: 42859000 11.5134 -63.5553 119.765 -63.5553 356.248 -5.62538 119.765 -5.62538 353.769 GPRESSURE: 42859000 20.2584 -127.217 62.0984 -206.26 300.142 -82.9294 -17.6536 -32.9616 440.323 PRESSAVG: 42859000 27.7644 -4.44945 -30.1508 -4.44945 26.8201 27.3311 -30.1508 27.3311 29.772 GPRESSAVG: 42859000 26.0396 -2.79894 -30.113 -3.31072 30.8835 28.5953 -29.5629 28.495 31.2436 TIMING: 42859000 CPU: 16477.7, 0.00840221/step Wall: 16477.7, 0.00840221/step, 16.6667 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42859000 1823.6596 10206.7556 6809.8186 88.9047 -67987.6040 -453.2815 0.0000 0.0000 21944.7299 -27567.0171 310.1121 -49511.7470 -27397.0482 308.4802 240.5102 253.5743 310495.2352 28.1188 29.3889 PRESSURE: 42859500 -177.983 174.203 97.0038 174.203 84.5134 244.864 97.0038 244.864 341.926 GPRESSURE: 42859500 -108.269 271.935 153.821 80.2075 178.535 239.217 91.8667 132.195 202.941 PRESSAVG: 42859500 0.648621 8.49157 24.104 8.49157 -59.0001 -8.45178 24.104 -8.45178 1.44313 GPRESSAVG: 42859500 2.2344 7.36105 24.1328 8.40156 -59.8887 -9.23688 25.6202 -8.09999 -0.192735 TIMING: 42859500 CPU: 16481.9, 0.00842157/step Wall: 16481.9, 0.00842157/step, 16.7039 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42859500 1874.2712 10251.3886 6820.2277 75.4449 -67855.9487 -594.3522 0.0000 0.0000 21818.6412 -27610.3273 308.3302 -49428.9685 -27435.3569 308.2349 82.8185 91.0691 310450.7340 -18.9695 -19.2824 LDB: ============= START OF LOAD BALANCING ============== 16484.1 LDB: ============== END OF LOAD BALANCING =============== 16484.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16484.2 LDB: ============= START OF LOAD BALANCING ============== 16484.5 LDB: Largest compute 754 load 0.040903 is 13.8% of average load 0.296471 LDB: Average compute 0.010207 is 3.4% of average load 0.296471 LDB: TIME 16484.5 LOAD: AVG 0.296471 MAX 0.318215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16484.5 LOAD: AVG 0.296471 MAX 0.318215 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16484.5 LOAD: AVG 0.296471 MAX 0.312549 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16484.5 LDB: =============== DONE WITH MIGRATION ================ 16484.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42860000 WRITING COORDINATES TO RESTART FILE AT STEP 42860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42860000 -381.802 309.676 -115.789 309.676 -305.779 -124.557 -115.789 -124.557 -14.9924 GPRESSURE: 42860000 -307.857 73.3218 -115.229 254.679 -263.94 118.242 -259.82 -31.4983 -32.2776 PRESSAVG: 42860000 138.114 20.9336 21.127 20.9336 -48.4156 -25.0149 21.127 -25.0149 18.2726 GPRESSAVG: 42860000 139.033 22.1015 23.6679 20.5165 -50.6075 -25.0999 19.0817 -25.7042 16.5418 TIMING: 42860000 CPU: 16486.2, 0.00850826/step Wall: 16486.2, 0.00850826/step, 16.8747 hours remaining, 3839.140625 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: 42860000 1948.1598 10311.7338 6849.1223 88.0171 -67835.4794 -640.4199 0.0000 0.0000 21783.8444 -27495.0220 307.8385 -49278.8664 -27326.0350 308.6534 -234.1911 -201.3580 309906.6014 35.9903 34.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42860000 PRESSURE: 42860500 -28.1923 40.1851 -3.83406 40.1851 -275.825 -300.188 -3.83406 -300.188 387.282 GPRESSURE: 42860500 9.08568 139.278 14.2048 -2.59078 -183.437 -231.725 82.692 -246.27 246.77 PRESSAVG: 42860500 39.35 41.3376 14.4575 41.3376 7.01023 -39.7731 14.4575 -39.7731 2.84427 GPRESSAVG: 42860500 40.0035 39.3199 13.6508 39.5755 7.13123 -40.0537 13.3696 -38.596 3.11515 TIMING: 42860500 CPU: 16490.4, 0.00836774/step Wall: 16490.4, 0.00836774/step, 16.5949 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42860500 1888.2955 10262.2910 6843.3496 85.7489 -68007.9848 -565.4624 0.0000 0.0000 21690.3140 -27803.4483 306.5168 -49493.7622 -27629.8449 308.7491 27.7550 24.1396 309865.1392 16.4015 16.7499 PRESSURE: 42861000 -389.009 135.298 -76.4891 135.298 10.1789 -70.3341 -76.4891 -70.3341 99.9376 GPRESSURE: 42861000 -129 -136.669 -178.182 373.078 -161.571 40.015 -212.305 44.2236 27.8275 PRESSAVG: 42861000 -4.97364 39.6954 -14.3873 39.6954 -25.0312 6.56267 -14.3873 6.56267 8.73958 GPRESSAVG: 42861000 -6.29434 39.8243 -15.3213 40.3065 -28.31 4.06784 -13.6749 7.70741 9.20645 TIMING: 42861000 CPU: 16494.5, 0.00838228/step Wall: 16494.5, 0.00838228/step, 16.6225 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42861000 1839.2239 10327.5472 6807.3279 94.5368 -67857.0421 -622.9670 0.0000 0.0000 21893.6003 -27517.7730 309.3895 -49411.3733 -27347.4697 307.8227 -92.9642 -87.5811 311652.5119 -7.0884 -8.4660 LDB: ============= START OF LOAD BALANCING ============== 16497.6 LDB: ============== END OF LOAD BALANCING =============== 16497.6 LDB: =============== DONE WITH MIGRATION ================ 16497.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16498 LDB: Largest compute 754 load 0.039796 is 13.4% of average load 0.296022 LDB: Average compute 0.010191 is 3.4% of average load 0.296022 LDB: TIME 16498 LOAD: AVG 0.296022 MAX 0.318827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16498 LOAD: AVG 0.296022 MAX 0.318827 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16498 LOAD: AVG 0.296022 MAX 0.312187 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16498 LDB: =============== DONE WITH MIGRATION ================ 16498 Info: useSync: 1 useProxySync: 0 PRESSURE: 42861500 -196.647 5.53434 476.38 5.53434 40.2652 132.788 476.38 132.788 -253.241 GPRESSURE: 42861500 -276.434 82.0449 332.551 -75.0524 55.4707 221.051 375.708 162.27 -112.921 PRESSAVG: 42861500 -71.1531 28.7191 7.42152 28.7191 -18.9721 -14.0636 7.42152 -14.0636 -8.73076 GPRESSAVG: 42861500 -70.3335 30.0785 6.37691 30.2361 -20.7601 -14.6971 5.7037 -13.4068 -8.64701 TIMING: 42861500 CPU: 16498.7, 0.0083866/step Wall: 16498.7, 0.0083866/step, 16.6299 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42861500 1824.3184 10300.2477 6857.4642 79.5844 -67560.0183 -819.1461 0.0000 0.0000 21822.1500 -27495.3999 308.3798 -49317.5499 -27320.9745 308.7410 -136.5408 -111.2948 311609.3487 -32.9520 -33.2469 PRESSURE: 42862000 70.1494 12.0157 -351.862 12.0157 -1.705 -426.171 -351.862 -426.171 189.31 GPRESSURE: 42862000 -0.462546 -21.0101 -354.746 177.425 112.748 -305.925 -367.367 -537.625 235.031 PRESSAVG: 42862000 -22.3175 64.391 -5.77436 64.391 77.0506 -24.3167 -5.77436 -24.3167 21.8426 GPRESSAVG: 42862000 -23.2041 64.1842 -2.67864 65.0249 78.4465 -22.9738 -3.45998 -25.703 21.2353 TIMING: 42862000 CPU: 16502.9, 0.00834102/step Wall: 16502.9, 0.00834102/step, 16.5384 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42862000 1815.1073 10386.3601 6827.2461 75.7843 -67656.3598 -724.3274 0.0000 0.0000 22075.7927 -27200.3967 311.9642 -49276.1894 -27025.4764 310.0501 85.9182 115.7723 311101.6426 25.5252 25.4926 PRESSURE: 42862500 -623.315 -209.027 -188.914 -209.027 -451.082 -215.662 -188.914 -215.662 -135.611 GPRESSURE: 42862500 -621.947 -238.113 -180.365 -282.724 -369.226 -99.6117 -364.582 -353.429 -193.649 PRESSAVG: 42862500 -41.2448 50.1152 42.6655 50.1152 3.68532 -24.0032 42.6655 -24.0032 -4.85708 GPRESSAVG: 42862500 -40.8463 50.6054 42.713 48.9615 3.37168 -23.9629 42.4235 -25.6712 -4.40863 TIMING: 42862500 CPU: 16507.1, 0.00835806/step Wall: 16507.1, 0.00835806/step, 16.571 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42862500 1923.9513 10276.8689 6847.9697 82.9566 -67582.0331 -893.1170 0.0000 0.0000 22144.1709 -27199.2328 312.9305 -49343.4037 -27020.7979 310.9808 -403.3363 -394.9408 310347.7853 -14.1389 -13.9611 LDB: ============= START OF LOAD BALANCING ============== 16511 LDB: ============== END OF LOAD BALANCING =============== 16511 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16511 LDB: ============= START OF LOAD BALANCING ============== 16511.3 LDB: Largest compute 132 load 0.040156 is 13.6% of average load 0.295628 LDB: Average compute 0.010171 is 3.4% of average load 0.295628 LDB: TIME 16511.3 LOAD: AVG 0.295628 MAX 0.317818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16511.3 LOAD: AVG 0.295628 MAX 0.317818 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16511.3 LOAD: AVG 0.295628 MAX 0.311822 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16511.3 LDB: =============== DONE WITH MIGRATION ================ 16511.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42863000 -170.347 -11.2049 -89.2177 -11.2049 -264.09 -114.49 -89.2177 -114.49 -64.4024 GPRESSURE: 42863000 -56.1209 -146.494 -30.6854 -94.151 -307.596 30.7174 -188.849 -168.938 -74.6987 PRESSAVG: 42863000 -32.0722 -26.7649 59.0668 -26.7649 30.9646 -16.0013 59.0668 -16.0013 -16.5184 GPRESSAVG: 42863000 -31.7601 -27.9601 59.6941 -23.9138 30.2914 -15.328 61.9527 -14.7368 -14.7815 TIMING: 42863000 CPU: 16511.3, 0.00839782/step Wall: 16511.3, 0.00839782/step, 16.6487 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42863000 1884.1562 10580.4651 6831.2874 82.3996 -67593.8352 -596.0811 0.0000 0.0000 21752.1470 -27059.4609 307.3906 -48811.6080 -26893.9660 310.5872 -166.2795 -146.1386 311698.3716 -5.8753 -5.4167 PRESSURE: 42863500 439.304 91.6057 -262.864 91.6057 -91.7867 247.424 -262.864 247.424 -152.944 GPRESSURE: 42863500 533.851 -27.5056 -135.772 211.885 -23.2759 39.6932 -150.122 298.759 -271.613 PRESSAVG: 42863500 -8.79453 -8.40232 -6.13114 -8.40232 -48.0351 -28.865 -6.13114 -28.865 28.171 GPRESSAVG: 42863500 -8.82752 -10.5986 -5.34203 -8.80671 -47.9486 -30.9656 -5.8492 -28.6462 27.1999 TIMING: 42863500 CPU: 16515.5, 0.00835007/step Wall: 16515.5, 0.00835007/step, 16.5529 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42863500 1906.9511 10447.7836 6835.9945 73.2139 -67794.3068 -630.5963 0.0000 0.0000 22121.1621 -27039.7979 312.6053 -49160.9600 -26863.7460 311.5546 64.8576 79.6541 309740.2859 -9.5529 -9.8587 PRESSURE: 42864000 -432.297 -164.105 152.11 -164.105 5.62989 193.514 152.11 193.514 -497.738 GPRESSURE: 42864000 -347.137 2.63738 251.265 -301.148 8.13208 216.496 243.99 360.187 -568.918 PRESSAVG: 42864000 25.9558 -49.5258 -30.2844 -49.5258 -3.15844 51.9026 -30.2844 51.9026 17.0415 GPRESSAVG: 42864000 23.4413 -50.5815 -30.5689 -51.6741 -2.35036 51.2032 -28.0988 50.5875 16.3749 TIMING: 42864000 CPU: 16519.6, 0.00836082/step Wall: 16519.6, 0.00836082/step, 16.573 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42864000 1966.4497 10425.2080 6874.3795 85.7040 -67780.8500 -764.7809 0.0000 0.0000 21937.7379 -27256.1518 310.0133 -49193.8897 -27092.3590 311.6127 -308.1351 -302.6410 310280.4581 13.2796 12.4886 LDB: ============= START OF LOAD BALANCING ============== 16524.4 LDB: ============== END OF LOAD BALANCING =============== 16524.4 LDB: =============== DONE WITH MIGRATION ================ 16524.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16524.7 LDB: Largest compute 138 load 0.038741 is 13.1% of average load 0.296818 LDB: Average compute 0.010223 is 3.4% of average load 0.296818 LDB: TIME 16524.7 LOAD: AVG 0.296818 MAX 0.325766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16524.7 LOAD: AVG 0.296818 MAX 0.325766 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16524.7 LOAD: AVG 0.296818 MAX 0.312963 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16524.7 LDB: =============== DONE WITH MIGRATION ================ 16524.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42864500 -912.247 25.7777 135.208 25.7777 -461.521 -165.271 135.208 -165.271 211.047 GPRESSURE: 42864500 -668.858 87.3098 160.441 -36.0996 -404.56 -205.848 173.836 -71.2767 37.4589 PRESSAVG: 42864500 -22.5958 -59.4941 59.03 -59.4941 12.1126 -3.81027 59.03 -3.81027 -9.72574 GPRESSAVG: 42864500 -21.1091 -59.2845 58.5599 -60.7604 12.7821 -3.3062 58.5341 -2.29522 -11.5103 TIMING: 42864500 CPU: 16523.9, 0.00842532/step Wall: 16523.9, 0.00842532/step, 16.6997 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42864500 1877.3507 10323.5546 6780.3060 76.8571 -67806.8698 -686.6059 0.0000 0.0000 21988.2109 -27447.1965 310.7265 -49435.4074 -27274.0104 310.2408 -387.5735 -345.3197 311613.0987 -6.7363 -6.6124 WRITING COORDINATES TO DCD FILE AT STEP 42865000 WRITING COORDINATES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42865000 -247.823 15.7343 -75.248 15.7343 -412.017 99.0138 -75.248 99.0138 -1.05863 GPRESSURE: 42865000 -107.814 -6.98444 24.3509 257.263 -396.216 162.352 -45.8005 -184.315 -73.2048 PRESSAVG: 42865000 -75.6219 9.76653 50.5865 9.76653 102.889 64.3838 50.5865 64.3838 13.1041 GPRESSAVG: 42865000 -75.8903 11.3189 51.0916 11.5765 104.003 66.4683 49.0876 63.6474 12.0463 TIMING: 42865000 CPU: 16528.1, 0.00844631/step Wall: 16528.1, 0.00844631/step, 16.7401 hours remaining, 3839.140625 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: 42865000 1859.3639 10339.4531 6791.9780 84.2907 -67789.5567 -782.9945 0.0000 0.0000 21817.0551 -27680.4105 308.3078 -49497.4656 -27523.4628 308.6874 -220.2996 -192.4117 310889.2791 13.4569 13.3863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42865000 PRESSURE: 42865500 -407.02 438.662 10.9742 438.662 -542.133 -313.161 10.9742 -313.161 -542.871 GPRESSURE: 42865500 -346.458 409.231 31.911 264.107 -461.999 -340.239 73.1782 -61.0206 -509.925 PRESSAVG: 42865500 -36.3936 22.7728 -19.1628 22.7728 47.6664 -42.4103 -19.1628 -42.4103 -18.521 GPRESSAVG: 42865500 -35.2655 23.0921 -20.8722 23.2518 46.6203 -41.181 -17.8665 -43.1156 -17.0524 TIMING: 42865500 CPU: 16532.3, 0.00843424/step Wall: 16532.3, 0.00843423/step, 16.715 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42865500 1869.5626 10398.8030 6797.7873 80.4515 -67964.5674 -667.1691 0.0000 0.0000 21845.9380 -27639.1940 308.7160 -49485.1320 -27477.9427 307.9960 -497.3413 -439.4604 311075.8748 -2.4161 -1.8992 LDB: ============= START OF LOAD BALANCING ============== 16537.9 LDB: ============== END OF LOAD BALANCING =============== 16537.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16537.9 LDB: ============= START OF LOAD BALANCING ============== 16538.2 LDB: Largest compute 138 load 0.037977 is 12.8% of average load 0.296540 LDB: Average compute 0.010225 is 3.4% of average load 0.296540 LDB: TIME 16538.2 LOAD: AVG 0.29654 MAX 0.318599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16538.2 LOAD: AVG 0.29654 MAX 0.318599 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16538.2 LOAD: AVG 0.29654 MAX 0.312503 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16538.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16538.2 PRESSURE: 42866000 -401.131 -345.083 -86.6959 -345.083 70.6346 -120.047 -86.6959 -120.047 478.237 GPRESSURE: 42866000 -431.955 -384.45 -257.938 -244.869 195.544 -177.731 -74.3727 -231.45 430.836 PRESSAVG: 42866000 6.08694 13.5103 17.6275 13.5103 -3.50141 -0.0702466 17.6275 -0.0702465 -23.261 GPRESSAVG: 42866000 6.34236 11.5014 21.2229 11.0384 -5.00201 -1.21337 18.0857 -1.58654 -23.2418 TIMING: 42866000 CPU: 16536.5, 0.00837031/step Wall: 16536.5, 0.00837031/step, 16.5872 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42866000 1881.5044 10293.7273 6875.1952 80.8136 -68132.9217 -507.2982 0.0000 0.0000 21791.2871 -27717.6923 307.9437 -49508.9794 -27545.4109 308.4014 49.2471 64.8084 310519.6090 -6.8918 -7.3005 PRESSURE: 42866500 242.513 312.816 160.731 312.816 -19.9456 -136.922 160.731 -136.922 279.976 GPRESSURE: 42866500 113.94 55.3951 178.114 144.455 149.674 -303.133 -26.5166 19.8619 320.702 PRESSAVG: 42866500 49.3133 -16.3582 -38.8804 -16.3582 -29.4526 61.8986 -38.8804 61.8986 19.7857 GPRESSAVG: 42866500 49.2696 -15.8409 -38.7641 -15.887 -30.2513 60.0169 -36.6078 60.6229 19.058 TIMING: 42866500 CPU: 16540.6, 0.00831593/step Wall: 16540.6, 0.00831593/step, 16.4783 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42866500 1850.1418 10236.3079 6812.6698 83.5185 -68225.9220 -407.3752 0.0000 0.0000 22018.3818 -27632.2775 311.1529 -49650.6593 -27452.9098 307.5133 167.5146 194.7721 309912.9187 13.2155 12.6921 PRESSURE: 42867000 184.728 333.961 210.409 333.961 13.3757 91.0364 210.409 91.0364 -453.294 GPRESSURE: 42867000 163.934 299.139 192.497 171.015 -7.72621 91.2066 62.0372 121.988 -388.898 PRESSAVG: 42867000 8.81127 40.2522 4.64816 40.2522 -21.3468 -15.3086 4.64816 -15.3086 7.36035 GPRESSAVG: 42867000 8.85299 40.9189 4.53499 39.8048 -21.3944 -15.9481 4.89512 -12.7223 7.14686 TIMING: 42867000 CPU: 16544.8, 0.00836288/step Wall: 16544.8, 0.00836288/step, 16.5701 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42867000 1868.3020 10235.9285 6871.0384 90.6588 -68164.8981 -498.2299 0.0000 0.0000 21804.0121 -27793.1884 308.1235 -49597.2005 -27619.6427 308.1253 -85.0634 -77.5634 310090.2164 -1.7251 -1.7982 PRESSURE: 42867500 -58.9942 -93.5644 73.1822 -93.5644 83.8015 -102.772 73.1822 -102.772 261.961 GPRESSURE: 42867500 -189.572 -160.491 56.5533 -338.245 128.045 -95.1217 76.7163 50.9855 395.557 PRESSAVG: 42867500 24.8054 -16.2842 -21.7124 -16.2842 -71.0253 0.671184 -21.7124 0.671184 -8.26332 GPRESSAVG: 42867500 26.72 -15.4944 -22.4258 -17.6574 -71.641 0.80851 -19.8155 0.103467 -9.05002 TIMING: 42867500 CPU: 16549, 0.00833145/step Wall: 16549, 0.00833146/step, 16.5067 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42867500 1836.3062 10328.5769 6838.2719 86.3755 -67890.3312 -509.1828 0.0000 0.0000 21784.9894 -27524.9941 307.8547 -49309.9835 -27351.0587 307.4832 95.5894 111.3434 312172.8315 -18.1611 -17.9903 LDB: ============= START OF LOAD BALANCING ============== 16551.2 LDB: ============== END OF LOAD BALANCING =============== 16551.2 LDB: =============== DONE WITH MIGRATION ================ 16551.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16551.6 LDB: Largest compute 754 load 0.039469 is 13.3% of average load 0.295957 LDB: Average compute 0.010177 is 3.4% of average load 0.295957 LDB: TIME 16551.6 LOAD: AVG 0.295957 MAX 0.326325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16551.6 LOAD: AVG 0.295957 MAX 0.326325 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16551.6 LOAD: AVG 0.295957 MAX 0.312006 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16551.6 LDB: =============== DONE WITH MIGRATION ================ 16551.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42868000 296.5 -24.0411 -110.282 -24.0411 268.412 241.822 -110.282 241.822 -300.972 GPRESSURE: 42868000 232.912 49.6929 -161.932 35.6702 205.448 292.463 58.4038 340.344 -161.236 PRESSAVG: 42868000 62.3565 -18.5669 -23.8363 -18.5669 12.0245 -6.19584 -23.8363 -6.19584 26.3819 GPRESSAVG: 42868000 64.8349 -18.1889 -24.7973 -19.0974 12.881 -5.8509 -23.787 -4.07305 26.2928 TIMING: 42868000 CPU: 16553.2, 0.00837214/step Wall: 16553.2, 0.00837214/step, 16.5861 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42868000 1865.7938 10443.4883 6846.9615 100.2866 -67822.1518 -664.6507 0.0000 0.0000 22140.3941 -27089.8781 312.8771 -49230.2722 -26919.5749 310.2564 87.9802 92.3747 311434.0864 33.5876 34.6696 PRESSURE: 42868500 406.53 38.3378 218.839 38.3378 294.213 109.23 218.839 109.23 181.887 GPRESSURE: 42868500 579.244 77.2469 138.709 135.3 220.811 -132.069 120.526 280.847 144.425 PRESSAVG: 42868500 46.2459 29.2178 -49.8266 29.2178 -29.9715 -55.8211 -49.8266 -55.8211 22.4368 GPRESSAVG: 42868500 47.412 29.703 -49.9971 26.5721 -29.3798 -53.9671 -49.7057 -56.9176 23.5305 TIMING: 42868500 CPU: 16557.4, 0.00837636/step Wall: 16557.4, 0.00837636/step, 16.5933 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42868500 1814.3855 10325.1794 6865.3110 88.7685 -67586.8802 -702.1765 0.0000 0.0000 21861.9264 -27333.4860 308.9419 -49195.4124 -27175.7544 310.8645 294.2101 314.8267 309567.4401 12.9038 13.8542 PRESSURE: 42869000 657.531 -34.9993 257.956 -34.9993 -111.284 139.119 257.956 139.119 43.4233 GPRESSURE: 42869000 589.178 -198.972 162.878 -25.6538 -110.686 230.044 226.881 -1.78286 143.621 PRESSAVG: 42869000 -31.4192 37.2594 -12.903 37.2594 58.761 67.8276 -12.903 67.8276 17.5838 GPRESSAVG: 42869000 -30.3575 37.934 -14.4096 36.6419 59.7532 69.6234 -14.628 67.216 17.9707 TIMING: 42869000 CPU: 16561.6, 0.0083991/step Wall: 16561.6, 0.00839909/step, 16.6372 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42869000 1822.9811 10296.0314 6815.7798 78.6407 -67650.9285 -504.7412 0.0000 0.0000 22090.2192 -27052.0176 312.1680 -49142.2368 -26877.5952 312.0432 196.5567 207.3710 311694.1950 14.9752 15.7888 LDB: ============= START OF LOAD BALANCING ============== 16564.6 LDB: ============== END OF LOAD BALANCING =============== 16564.6 LDB: =============== DONE WITH MIGRATION ================ 16564.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16565 LDB: Largest compute 754 load 0.041306 is 13.9% of average load 0.296138 LDB: Average compute 0.010169 is 3.4% of average load 0.296138 LDB: TIME 16565 LOAD: AVG 0.296138 MAX 0.317273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16565 LOAD: AVG 0.296138 MAX 0.317273 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16565 LOAD: AVG 0.296138 MAX 0.312204 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16565 LDB: =============== DONE WITH MIGRATION ================ 16565 Info: useSync: 1 useProxySync: 0 PRESSURE: 42869500 5.0325 -5.91047 78.726 -5.91047 66.1587 -171.082 78.726 -171.082 318.133 GPRESSURE: 42869500 38.264 -182.783 64.2631 -92.8329 78.2731 -81.9994 130.644 -156.004 364.893 PRESSAVG: 42869500 -35.4883 140.719 60.1775 140.719 27.5429 15.0568 60.1775 15.0568 -0.0189204 GPRESSAVG: 42869500 -34.3114 141.426 59.1415 142.306 26.8696 17.9199 61.5339 15.3824 0.37066 TIMING: 42869500 CPU: 16565.8, 0.00841223/step Wall: 16565.8, 0.00841223/step, 16.6621 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42869500 1844.5946 10382.7725 6787.8281 81.0919 -67343.7778 -691.9150 0.0000 0.0000 22023.0684 -26916.3374 311.2191 -48939.4058 -26751.7361 311.0906 129.7748 160.4767 311912.1757 -2.6548 -2.3571 WRITING COORDINATES TO DCD FILE AT STEP 42870000 WRITING COORDINATES TO RESTART FILE AT STEP 42870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42870000 -402.885 88.5849 16.6394 88.5849 167.825 159.542 16.6394 159.542 1147.64 GPRESSURE: 42870000 -332.692 -181.895 62.6765 104.356 176.62 21.6579 134.982 -55.5246 1082.42 PRESSAVG: 42870000 -36.6853 -27.2969 -18.1018 -27.2969 -1.74315 -7.15702 -18.1018 -7.15702 7.87735 GPRESSAVG: 42870000 -37.6095 -28.6389 -17.0613 -27.7659 -3.23146 -8.52429 -19.0722 -8.03505 9.02374 TIMING: 42870000 CPU: 16569.9, 0.00836882/step Wall: 16569.9, 0.00836882/step, 16.5749 hours remaining, 3839.140625 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: 42870000 1895.7608 10346.9050 6793.7608 83.0311 -67752.9403 -438.3033 0.0000 0.0000 22141.8997 -26929.8862 312.8984 -49071.7859 -26747.9245 312.6207 304.1939 308.7839 311243.8606 -10.1837 -10.6057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42870000 PRESSURE: 42870500 494.542 -47.0239 304.062 -47.0239 235.516 43.5719 304.062 43.5719 480.974 GPRESSURE: 42870500 393.871 -148.083 246.742 -129.014 302.761 66.8001 161.416 122.176 606.1 PRESSAVG: 42870500 -50.8714 35.55 -35.9725 35.55 44.4708 -2.49845 -35.9725 -2.49845 -10.6304 GPRESSAVG: 42870500 -51.01 38.6095 -36.1661 33.497 42.9861 -4.06425 -36.5079 -2.29541 -10.3561 TIMING: 42870500 CPU: 16574.1, 0.00836243/step Wall: 16574.1, 0.00836243/step, 16.5611 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42870500 1854.1799 10414.8755 6836.5774 84.5961 -67708.6851 -637.8176 0.0000 0.0000 22109.6493 -27046.6245 312.4426 -49156.2738 -26873.9263 312.5364 403.6771 434.2441 310460.7644 -5.6770 -6.1266 LDB: ============= START OF LOAD BALANCING ============== 16578 LDB: ============== END OF LOAD BALANCING =============== 16578 LDB: =============== DONE WITH MIGRATION ================ 16578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16578.4 LDB: Largest compute 3186 load 0.040077 is 13.5% of average load 0.296381 LDB: Average compute 0.010202 is 3.4% of average load 0.296381 LDB: TIME 16578.4 LOAD: AVG 0.296381 MAX 0.322783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16578.4 LOAD: AVG 0.296381 MAX 0.322783 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16578.4 LOAD: AVG 0.296381 MAX 0.312414 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16578.4 LDB: =============== DONE WITH MIGRATION ================ 16578.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42871000 -257.842 102.355 149.857 102.355 -93.9346 -772.565 149.857 -772.565 -97.7552 GPRESSURE: 42871000 -208.061 27.5558 -31.0223 95.6882 -36.9335 -754.283 11.7395 -532.864 -18.9536 PRESSAVG: 42871000 29.052 118.886 -26.8982 118.886 10.2539 -9.38714 -26.8982 -9.38714 53.7934 GPRESSAVG: 42871000 29.2695 121.719 -26.2806 121.523 9.10277 -7.62245 -26.309 -10.1082 52.6387 TIMING: 42871000 CPU: 16578.3, 0.00841808/step Wall: 16578.3, 0.00841808/step, 16.6701 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42871000 1906.3627 10296.2814 6844.5005 76.9475 -67797.9581 -476.5399 0.0000 0.0000 21900.0517 -27250.3544 309.4807 -49150.4061 -27083.8386 310.6580 -149.8440 -87.9828 310565.2094 31.0331 30.3370 PRESSURE: 42871500 -260.567 -520.206 -144.587 -520.206 306.302 173.194 -144.587 173.194 694.723 GPRESSURE: 42871500 -175.905 -625.396 -105.389 -431.228 333.044 161.942 -221.215 165.21 670.711 PRESSAVG: 42871500 -27.112 14.582 -42.8577 14.582 -3.01882 10.6922 -42.8577 10.6922 -36.478 GPRESSAVG: 42871500 -26.8721 14.2948 -41.7188 15.1154 -0.932641 8.60437 -42.7566 13.1203 -37.8298 TIMING: 42871500 CPU: 16582.5, 0.00839557/step Wall: 16582.5, 0.00839557/step, 16.6244 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42871500 1864.1015 10275.7177 6855.1376 88.1867 -67588.0588 -608.4349 0.0000 0.0000 21823.4338 -27289.9164 308.3980 -49113.3502 -27118.5879 310.3948 246.8193 275.9502 311296.4857 -22.2030 -21.8782 PRESSURE: 42872000 508.169 45.1643 -570.497 45.1643 128.249 -81.1355 -570.497 -81.1355 342.198 GPRESSURE: 42872000 801.319 54.6255 -661.148 4.35251 -22.7093 -142.741 -386.744 -116.247 246.547 PRESSAVG: 42872000 1.14923 -1.6046 -17.4703 -1.6046 16.8144 49.2005 -17.4703 49.2005 15.7694 GPRESSAVG: 42872000 1.83651 -0.0552183 -17.9574 -1.87725 15.8114 49.6346 -17.8091 49.6494 15.0975 TIMING: 42872000 CPU: 16586.7, 0.00836191/step Wall: 16586.7, 0.00836191/step, 16.5566 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42872000 1808.9013 10335.8285 6778.1605 79.7757 -67632.5599 -505.8030 0.0000 0.0000 21908.8294 -27226.8675 309.6047 -49135.6969 -27060.6582 310.4463 326.2053 341.7191 311919.6188 11.2444 10.9151 LDB: ============= START OF LOAD BALANCING ============== 16591.5 LDB: ============== END OF LOAD BALANCING =============== 16591.5 LDB: =============== DONE WITH MIGRATION ================ 16591.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16591.8 LDB: Largest compute 1910 load 0.038848 is 13.1% of average load 0.295777 LDB: Average compute 0.010187 is 3.4% of average load 0.295777 LDB: TIME 16591.8 LOAD: AVG 0.295777 MAX 0.325266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16591.8 LOAD: AVG 0.295777 MAX 0.325266 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16591.8 LOAD: AVG 0.295777 MAX 0.311527 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16591.8 LDB: =============== DONE WITH MIGRATION ================ 16591.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42872500 28.7879 -121.51 208.535 -121.51 454.366 244.797 208.535 244.797 165.26 GPRESSURE: 42872500 72.6082 -148.151 393.654 11.2198 597.214 152.306 39.5349 147.986 108.245 PRESSAVG: 42872500 40.8416 -1.45619 -43.9581 -1.45619 -45.5941 6.87972 -43.9581 6.87972 -13.461 GPRESSAVG: 42872500 38.9416 -2.49001 -45.3232 -1.78861 -44.0034 6.46103 -44.2497 6.6965 -11.6126 TIMING: 42872500 CPU: 16590.9, 0.00837543/step Wall: 16590.9, 0.00837543/step, 16.5822 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42872500 1879.4081 10399.2093 6872.8556 84.7337 -67732.1482 -608.8119 0.0000 0.0000 21968.0412 -27136.7121 310.4415 -49104.7534 -26962.7099 310.4757 216.1379 259.3555 311625.2529 -6.0711 -5.5581 PRESSURE: 42873000 -266.881 -22.4302 -9.89943 -22.4302 212.117 67.4541 -9.89943 67.4541 -361.771 GPRESSURE: 42873000 -184.423 25.5951 -112.243 -37.8708 199.29 4.53551 39.3851 59.675 -353.007 PRESSAVG: 42873000 9.07683 20.7453 -33.8444 20.7453 -17.9008 54.921 -33.8444 54.921 -22.6811 GPRESSAVG: 42873000 8.09388 20.8022 -33.4856 21.7908 -18.1996 56.25 -34.001 55.8227 -24.815 TIMING: 42873000 CPU: 16595.1, 0.00840505/step Wall: 16595.1, 0.00840505/step, 16.6397 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42873000 1899.5772 10280.2945 6838.6401 79.5600 -67551.7668 -655.2844 0.0000 0.0000 22094.2252 -27014.7542 312.2247 -49108.9794 -26842.5769 310.6906 -138.8449 -112.7135 312180.7504 -10.5017 -11.6402 PRESSURE: 42873500 177.017 -474.226 -51.3836 -474.226 -537.288 112.964 -51.3836 112.964 -257.73 GPRESSURE: 42873500 31.025 -362.518 91.4874 -678.508 -370.238 232.452 -140.81 109.254 -197.887 PRESSAVG: 42873500 -2.25057 -15.1698 -33.0499 -15.1698 27.7549 -18.6051 -33.0499 -18.6051 41.3614 GPRESSAVG: 42873500 -2.15297 -15.6274 -34.7209 -14.8941 27.2835 -18.1261 -31.6078 -20.125 41.1581 TIMING: 42873500 CPU: 16599.3, 0.00840602/step Wall: 16599.3, 0.00840602/step, 16.6404 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42873500 1867.7428 10356.4329 6873.4192 88.4415 -67438.9691 -761.7631 0.0000 0.0000 22057.5500 -26957.1459 311.7064 -49014.6959 -26779.2649 311.7986 -206.0001 -179.0333 312228.3805 22.2886 22.0962 LDB: ============= START OF LOAD BALANCING ============== 16604.9 LDB: ============== END OF LOAD BALANCING =============== 16604.9 LDB: =============== DONE WITH MIGRATION ================ 16604.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16605.2 LDB: Largest compute 754 load 0.038314 is 13.0% of average load 0.295238 LDB: Average compute 0.010169 is 3.4% of average load 0.295238 LDB: TIME 16605.2 LOAD: AVG 0.295238 MAX 0.31938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16605.2 LOAD: AVG 0.295238 MAX 0.31938 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16605.2 LOAD: AVG 0.295238 MAX 0.311296 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16605.2 LDB: =============== DONE WITH MIGRATION ================ 16605.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42874000 -200.781 547.687 -13.3353 547.687 -251.456 -52.6629 -13.3353 -52.6629 -345.484 GPRESSURE: 42874000 -159.573 245.757 -41.1335 359.834 -355.166 -75.5085 173.362 112.769 -190.169 PRESSAVG: 42874000 3.28519 21.0308 26.4004 21.0308 -39.4879 16.8547 26.4004 16.8547 -29.0643 GPRESSAVG: 42874000 2.71465 21.2666 25.2572 20.0133 -40.4917 18.7519 26.7092 19.2989 -27.7928 TIMING: 42874000 CPU: 16603.5, 0.00842922/step Wall: 16603.5, 0.00842922/step, 16.6852 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42874000 1884.9526 10439.0433 6800.0871 81.8097 -67663.2691 -528.1259 0.0000 0.0000 22015.5321 -26969.9702 311.1126 -48985.5023 -26790.5475 311.7734 -265.9073 -234.9694 312948.5691 -21.7557 -21.8566 PRESSURE: 42874500 540.909 -78.7038 -77.9985 -78.7038 86.4131 299.373 -77.9985 299.373 372.222 GPRESSURE: 42874500 561.422 -114.511 -83.2211 -2.46047 271.057 225.729 -174.04 29.6254 265.468 PRESSAVG: 42874500 25.4449 -21.6468 44.1248 -21.6468 -46.616 -3.00605 44.1248 -3.00605 8.62495 GPRESSAVG: 42874500 24.5422 -21.1838 44.558 -21.5366 -45.3715 -4.46014 42.9479 -2.03634 10.3107 TIMING: 42874500 CPU: 16607.7, 0.00838093/step Wall: 16607.7, 0.00838093/step, 16.5884 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42874500 1922.8020 10370.7857 6816.1478 85.7074 -67983.1939 -353.3255 0.0000 0.0000 22045.3276 -27095.7489 311.5337 -49141.0765 -26927.6102 310.9283 333.1816 365.9823 310577.6620 -4.1821 -3.5062 PRESSURE: 42875000 74.7229 104.817 123.76 104.817 -332.541 123.305 123.76 123.305 387.874 GPRESSURE: 42875000 -22.0845 -9.64653 210.825 42.6223 -220.664 106.418 223.209 60.1571 407.46 PRESSAVG: 42875000 -14.7238 -25.7148 -57.1064 -25.7148 -32.6573 -11.784 -57.1064 -11.784 -11.8685 GPRESSAVG: 42875000 -14.7302 -27.7476 -56.5906 -25.8557 -32.5454 -14.6671 -57.3437 -11.0407 -13.5037 TIMING: 42875000 CPU: 16611.9, 0.0083691/step Wall: 16611.9, 0.0083691/step, 16.5638 hours remaining, 3839.140625 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: 42875000 1867.9556 10350.0226 6855.8877 80.5521 -67903.9883 -512.2794 0.0000 0.0000 21880.3003 -27381.5494 309.2016 -49261.8498 -27208.2059 309.8962 43.3519 54.9039 313062.4645 -19.7499 -20.2598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42875000 WRITING COORDINATES TO DCD FILE AT STEP 42875000 WRITING COORDINATES TO RESTART FILE AT STEP 42875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42875500 -64.7294 218.038 -214.231 218.038 -59.2898 -149.222 -214.231 -149.222 -539.501 GPRESSURE: 42875500 -158.603 92.7199 -157.743 193.858 -0.925116 -104.658 -320.053 -117.291 -503.878 PRESSAVG: 42875500 0.833273 29.7888 -46.5865 29.7888 24.7364 -39.6747 -46.5865 -39.6747 14.9145 GPRESSAVG: 42875500 1.78724 28.3832 -45.9246 29.6041 25.6972 -38.1215 -49.2994 -40.5871 13.4235 TIMING: 42875500 CPU: 16616.1, 0.008407/step Wall: 16616.1, 0.008407/step, 16.6377 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42875500 1898.5250 10286.1504 6830.8233 83.6457 -68010.5952 -507.6301 0.0000 0.0000 22118.8330 -27300.2478 312.5724 -49419.0808 -27124.9906 310.0156 -221.1734 -221.1356 310850.6350 13.4947 13.6360 LDB: ============= START OF LOAD BALANCING ============== 16618.3 LDB: ============== END OF LOAD BALANCING =============== 16618.3 LDB: =============== DONE WITH MIGRATION ================ 16618.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16618.7 LDB: Largest compute 754 load 0.039331 is 13.3% of average load 0.295743 LDB: Average compute 0.010175 is 3.4% of average load 0.295743 LDB: TIME 16618.7 LOAD: AVG 0.295743 MAX 0.318326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16618.7 LOAD: AVG 0.295743 MAX 0.318326 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16618.7 LOAD: AVG 0.295743 MAX 0.311789 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16618.7 LDB: =============== DONE WITH MIGRATION ================ 16618.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42876000 266.738 -203.952 280.482 -203.952 -132.749 -49.3064 280.482 -49.3064 -63.9151 GPRESSURE: 42876000 188.415 -187.829 100.031 -266.637 -18.0862 -41.1449 447.146 113.008 -31.2672 PRESSAVG: 42876000 30.171 7.16394 -10.5742 7.16394 31.6155 -18.0269 -10.5742 -18.0269 21.2173 GPRESSAVG: 42876000 29.6254 8.11617 -8.33007 8.75096 30.6566 -17.4193 -7.93281 -19.88 23.7998 TIMING: 42876000 CPU: 16620.3, 0.00846469/step Wall: 16620.3, 0.00846469/step, 16.7507 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42876000 1807.7321 10388.0044 6844.2837 92.3641 -67884.7861 -580.3015 0.0000 0.0000 21838.3174 -27494.3858 308.6083 -49332.7032 -27316.0613 309.1018 23.3580 46.3538 312442.3584 27.6679 28.0273 PRESSURE: 42876500 -303.323 365.554 -62.9414 365.554 -599.614 -15.2708 -62.9414 -15.2708 -590.823 GPRESSURE: 42876500 -321.359 86.713 -136.295 335.432 -477.277 5.26286 -93.5783 -68.2866 -645.581 PRESSAVG: 42876500 20.1306 17.9061 -12.7839 17.9061 -28.4976 8.16902 -12.7839 8.16902 -16.5014 GPRESSAVG: 42876500 19.9876 17.1494 -13.7637 18.7782 -28.1286 10.3232 -13.8597 9.42264 -18.0875 TIMING: 42876500 CPU: 16624.6, 0.00850738/step Wall: 16624.6, 0.00850738/step, 16.834 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42876500 1910.1065 10408.6139 6859.9491 76.0469 -67906.6631 -531.3080 0.0000 0.0000 21910.9756 -27272.2791 309.6351 -49183.2546 -27095.1528 309.2407 -497.9200 -481.4055 312115.9484 -8.2895 -8.7428 PRESSURE: 42877000 -103.818 310.741 -302.94 310.741 388.682 40.4366 -302.94 40.4366 345.471 GPRESSURE: 42877000 -137.605 193.007 -183.329 178.21 425.784 218.917 -207.736 72.4812 302.2 PRESSAVG: 42877000 -21.3082 10.9162 -4.93415 10.9162 -6.5725 -18.8849 -4.93415 -18.8849 -7.35921 GPRESSAVG: 42877000 -21.8087 14.431 -5.30801 9.72292 -5.15087 -17.5892 -5.15884 -18.6976 -7.39956 TIMING: 42877000 CPU: 16628.8, 0.00848744/step Wall: 16628.8, 0.00848744/step, 16.7934 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42877000 1838.5685 10326.6275 6817.6928 75.9665 -67907.8916 -406.0495 0.0000 0.0000 22072.1030 -27182.9829 311.9120 -49255.0858 -27011.0414 310.2769 210.1118 196.7931 311862.9492 -11.7466 -11.4531 LDB: ============= START OF LOAD BALANCING ============== 16631.9 LDB: ============== END OF LOAD BALANCING =============== 16631.9 LDB: =============== DONE WITH MIGRATION ================ 16631.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16632.3 LDB: Largest compute 2936 load 0.040130 is 13.6% of average load 0.295074 LDB: Average compute 0.010149 is 3.4% of average load 0.295074 LDB: TIME 16632.3 LOAD: AVG 0.295074 MAX 0.318816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16632.3 LOAD: AVG 0.295074 MAX 0.318816 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16632.3 LOAD: AVG 0.295074 MAX 0.311228 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16632.3 LDB: =============== DONE WITH MIGRATION ================ 16632.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42877500 382.781 274.652 249.329 274.652 381.62 -329.771 249.329 -329.771 769.567 GPRESSURE: 42877500 344.599 210.396 325.494 322.964 365.07 -311.896 142.229 -241.671 837.909 PRESSAVG: 42877500 -70.8041 22.4787 -39.9988 22.4787 32.0514 -0.452597 -39.9988 -0.452597 27.245 GPRESSAVG: 42877500 -69.035 22.2965 -41.2919 22.4395 32.3074 -0.271948 -39.3068 -0.848393 25.3995 TIMING: 42877500 CPU: 16633.1, 0.008476/step Wall: 16633.1, 0.008476/step, 16.7695 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42877500 1833.9924 10279.0777 6859.5307 73.7260 -67771.1777 -448.9649 0.0000 0.0000 21894.3075 -27279.5084 309.3995 -49173.8158 -27102.9427 309.8275 511.3226 515.8595 311848.7489 -3.8359 -3.7761 PRESSURE: 42878000 129.055 463.695 -413.463 463.695 -425.073 -267.741 -413.463 -267.741 -407.02 GPRESSURE: 42878000 85.1491 505.138 -401.969 204.198 -307.97 -293.333 -524.782 -189.263 -451.415 PRESSAVG: 42878000 -1.48354 -22.0553 -4.91398 -22.0553 9.93117 -50.6637 -4.91398 -50.6637 -21.0686 GPRESSAVG: 42878000 -0.46073 -23.3566 -5.53351 -21.9718 12.1943 -53.5138 -5.76161 -51.3543 -20.6069 TIMING: 42878000 CPU: 16637.2, 0.00835736/step Wall: 16637.2, 0.00835736/step, 16.5336 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42878000 1814.7028 10387.2122 6843.3105 91.1258 -67243.9629 -874.1513 0.0000 0.0000 21945.8833 -27035.8797 310.1284 -48981.7630 -26854.9976 309.8151 -234.3461 -224.7453 312479.1503 -4.2070 -2.9578 PRESSURE: 42878500 -453.309 126.367 -51.5185 126.367 62.9584 -411.226 -51.5185 -411.226 131.009 GPRESSURE: 42878500 -273.062 5.66318 -64.5514 275.143 -52.5063 -276.021 50.5644 -353.924 114.748 PRESSAVG: 42878500 -10.7225 62.5088 16.8465 62.5088 -5.70946 -22.4176 16.8465 -22.4176 -20.7066 GPRESSAVG: 42878500 -10.9016 64.9255 17.1421 61.574 -6.30253 -22.9721 17.4778 -20.0582 -20.978 TIMING: 42878500 CPU: 16641.5, 0.00843207/step Wall: 16641.5, 0.00843207/step, 16.6803 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42878500 1918.7086 10435.0966 6801.5963 76.4739 -67412.8603 -621.2623 0.0000 0.0000 21994.1628 -26808.0843 310.8106 -48802.2471 -26639.5623 311.1440 -86.4471 -70.2734 311796.7609 -12.3795 -12.7274 LDB: ============= START OF LOAD BALANCING ============== 16645.4 LDB: ============== END OF LOAD BALANCING =============== 16645.4 LDB: =============== DONE WITH MIGRATION ================ 16645.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16645.7 LDB: Largest compute 952 load 0.037959 is 12.8% of average load 0.296310 LDB: Average compute 0.010217 is 3.4% of average load 0.296310 LDB: TIME 16645.7 LOAD: AVG 0.29631 MAX 0.31888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16645.7 LOAD: AVG 0.29631 MAX 0.31888 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16645.7 LOAD: AVG 0.29631 MAX 0.312466 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16645.7 LDB: =============== DONE WITH MIGRATION ================ 16645.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42879000 435.095 120.732 56.4053 120.732 -72.0724 79.0187 56.4053 79.0187 -493.234 GPRESSURE: 42879000 335.759 256.74 106.08 150.387 -58.3378 -38.7279 17.1692 162.937 -431.546 PRESSAVG: 42879000 9.16731 -21.7218 -71.9897 -21.7218 3.55786 15.2183 -71.9897 15.2183 21.2632 GPRESSAVG: 42879000 9.1495 -23.6595 -71.2293 -18.1952 2.40624 15.2034 -71.4955 14.7762 21.1112 TIMING: 42879000 CPU: 16645.7, 0.00837425/step Wall: 16645.7, 0.00837425/step, 16.5647 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42879000 1858.9635 10380.1727 6816.2722 74.4858 -67766.6127 -542.0381 0.0000 0.0000 22090.7752 -27087.9813 312.1759 -49178.7565 -26921.0793 311.1538 -43.4040 -51.3752 310699.1644 11.3295 10.8890 PRESSURE: 42879500 -301.748 300.099 404.823 300.099 -288.87 241.269 404.823 241.269 -171.297 GPRESSURE: 42879500 -444.891 321.708 261.103 237.054 -99.1083 203.09 377.647 225.868 -171.204 PRESSAVG: 42879500 72.2085 22.5172 -48.922 22.5172 9.47939 -17.1799 -48.922 -17.1799 0.754043 GPRESSAVG: 42879500 71.4141 23.5177 -48.2739 20.1914 8.90144 -17.4198 -47.8336 -19.6442 0.966929 TIMING: 42879500 CPU: 16649.9, 0.00844855/step Wall: 16649.9, 0.00844855/step, 16.7105 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42879500 1868.8018 10398.1758 6811.2306 80.6116 -67609.6489 -538.3910 0.0000 0.0000 21886.8809 -27102.3391 309.2946 -48989.2201 -26926.7576 311.1418 -253.9717 -238.4013 311319.1673 27.4807 27.0941 WRITING COORDINATES TO DCD FILE AT STEP 42880000 WRITING COORDINATES TO RESTART FILE AT STEP 42880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42880000 210.034 166.087 -169.176 166.087 137.161 -163.701 -169.176 -163.701 -86.4219 GPRESSURE: 42880000 166.473 109.442 -291.609 159.727 171.572 -160.702 -165.204 -100.161 -23.9567 PRESSAVG: 42880000 50.9174 -28.3526 -6.99562 -28.3526 -0.252036 16.2267 -6.99562 16.2267 -4.04077 GPRESSAVG: 42880000 48.7526 -29.8937 -6.46359 -27.9418 -0.391841 14.8594 -10.9632 16.0391 -5.10614 TIMING: 42880000 CPU: 16654.1, 0.00845234/step Wall: 16654.1, 0.00845234/step, 16.7169 hours remaining, 3839.140625 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: 42880000 1886.6119 10463.3792 6812.4817 73.5121 -67652.1363 -736.0534 0.0000 0.0000 21950.9134 -27201.2915 310.1994 -49152.2048 -27033.0721 310.2233 86.9244 104.6960 310233.2956 15.5415 14.4182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42880000 LDB: ============= START OF LOAD BALANCING ============== 16658.9 LDB: ============== END OF LOAD BALANCING =============== 16658.9 LDB: =============== DONE WITH MIGRATION ================ 16658.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16659.2 LDB: Largest compute 1646 load 0.039109 is 13.2% of average load 0.296648 LDB: Average compute 0.010217 is 3.4% of average load 0.296648 LDB: TIME 16659.2 LOAD: AVG 0.296648 MAX 0.319981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16659.2 LOAD: AVG 0.296648 MAX 0.319981 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16659.2 LOAD: AVG 0.296648 MAX 0.31287 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16659.2 LDB: =============== DONE WITH MIGRATION ================ 16659.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42880500 -145.523 -52.0017 182.701 -52.0017 501.354 -64.1352 182.701 -64.1352 -222.116 GPRESSURE: 42880500 -74.33 -198.246 128.871 12.3398 362.185 -4.49792 287.725 -31.2615 -102.363 PRESSAVG: 42880500 32.766 49.4356 -14.3251 49.4356 -15.3263 37.2548 -14.3251 37.2548 10.0103 GPRESSAVG: 42880500 32.672 47.9977 -14.2152 50.1725 -16.7013 36.4039 -12.7163 38.5376 10.0783 TIMING: 42880500 CPU: 16658.3, 0.00846154/step Wall: 16658.3, 0.00846154/step, 16.7339 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42880500 1887.5007 10389.6811 6859.3553 106.6543 -67577.7173 -607.3916 0.0000 0.0000 21945.8569 -26996.0606 310.1280 -48941.9175 -26818.2804 311.0519 44.5719 61.8306 311571.0641 9.1500 8.6830 PRESSURE: 42881000 -284.644 379.942 -150.144 379.942 548.43 206.037 -150.144 206.037 -74.0802 GPRESSURE: 42881000 -273.407 188.196 -0.60056 303.577 589.641 169.239 -182.216 118.705 -64.517 PRESSAVG: 42881000 39.0508 3.24245 -41.2577 3.24245 -15.8208 66.3076 -41.2577 66.3076 6.46912 GPRESSAVG: 42881000 38.1268 1.90203 -38.5798 2.27547 -12.7015 66.9433 -41.4556 61.9327 6.56568 TIMING: 42881000 CPU: 16662.6, 0.0084621/step Wall: 16662.6, 0.0084621/step, 16.7338 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42881000 1849.3957 10500.6495 6812.5655 97.0092 -67804.5786 -504.4054 0.0000 0.0000 22045.4302 -27003.9340 311.5351 -49049.3641 -26830.2409 311.5786 63.2352 83.9059 311482.7080 9.8997 10.6636 PRESSURE: 42881500 185.615 67.1266 -129.134 67.1266 -635.049 -305.688 -129.134 -305.688 -49.0764 GPRESSURE: 42881500 106.343 61.1863 -117.859 212.35 -451.758 -403.489 18.9459 -331.571 -32.4498 PRESSAVG: 42881500 28.5965 -1.00874 7.27779 -1.00874 -26.9477 66.9116 7.27779 66.9116 8.05854 GPRESSAVG: 42881500 30.1836 -0.0275356 6.70492 0.0355559 -26.073 66.7373 6.59585 67.4739 9.68777 TIMING: 42881500 CPU: 16666.7, 0.00834469/step Wall: 16666.7, 0.00834469/step, 16.5005 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42881500 1877.0724 10369.0833 6863.9612 87.8039 -67484.3515 -702.9400 0.0000 0.0000 21964.1379 -27025.2329 310.3863 -48989.3708 -26853.6393 311.3322 -166.1700 -125.9548 311858.9238 3.2358 4.5995 LDB: ============= START OF LOAD BALANCING ============== 16672.3 LDB: ============== END OF LOAD BALANCING =============== 16672.3 LDB: =============== DONE WITH MIGRATION ================ 16672.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16672.6 LDB: Largest compute 952 load 0.040332 is 13.6% of average load 0.296905 LDB: Average compute 0.010176 is 3.4% of average load 0.296905 LDB: TIME 16672.6 LOAD: AVG 0.296905 MAX 0.324643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16672.7 LOAD: AVG 0.296905 MAX 0.324643 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16672.7 LOAD: AVG 0.296905 MAX 0.3124 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16672.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16672.7 PRESSURE: 42882000 -78.2933 -75.9225 -177.833 -75.9225 -366.032 -152.762 -177.833 -152.762 -153.893 GPRESSURE: 42882000 3.95429 -117.716 -255.784 -38.2111 -336.667 -78.0749 -259.473 -170.301 -214.647 PRESSAVG: 42882000 -24.7884 68.1468 -1.44664 68.1468 -10.8205 53.2817 -1.44664 53.2817 1.19286 GPRESSAVG: 42882000 -24.6112 69.6047 -1.37069 68.8441 -11.268 52.4663 -0.0262615 55.1351 0.232754 TIMING: 42882000 CPU: 16670.9, 0.00838377/step Wall: 16670.9, 0.00838377/step, 16.5766 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42882000 1814.3279 10428.8379 6807.2621 86.3862 -67767.1472 -713.1195 0.0000 0.0000 22016.9041 -27326.5485 311.1320 -49343.4526 -27145.6519 310.2898 -199.4060 -182.4532 311757.5354 -11.4720 -11.8822 PRESSURE: 42882500 -48.8266 -184.759 186.862 -184.759 -6.35884 101.204 186.862 101.204 206.319 GPRESSURE: 42882500 79.2204 -312.512 120.484 -284.41 -51.8046 267.995 324.923 107.589 142.364 PRESSAVG: 42882500 -3.51818 -22.6248 -34.4351 -22.6248 -38.4514 -16.7279 -34.4351 -16.7279 -29.5757 GPRESSAVG: 42882500 -1.79568 -22.2333 -34.6144 -24.5373 -38.951 -15.2441 -32.1073 -18.4344 -28.4134 TIMING: 42882500 CPU: 16675.1, 0.00843993/step Wall: 16675.1, 0.00843993/step, 16.6864 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42882500 1866.5246 10387.6719 6916.6427 74.9582 -67911.0033 -405.8597 0.0000 0.0000 21999.5071 -27071.5585 310.8861 -49071.0656 -26895.8720 310.1510 50.3777 56.5933 311565.7045 -23.8484 -23.0534 PRESSURE: 42883000 -550.218 565.091 347.607 565.091 -309.598 367.328 347.607 367.328 -293.376 GPRESSURE: 42883000 -536.347 494.794 358.299 546.312 -205.095 433.664 250.501 207.023 -334.656 PRESSAVG: 42883000 49.4447 7.49176 5.92838 7.49176 -55.5134 58.2099 5.92838 58.2099 14.4083 GPRESSAVG: 42883000 49.3797 8.81835 5.9119 9.64906 -53.3426 56.6796 4.70995 58.0879 13.2021 TIMING: 42883000 CPU: 16679.3, 0.00840058/step Wall: 16679.3, 0.00840058/step, 16.6075 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42883000 1972.3463 10471.8108 6846.7441 78.2752 -67833.3572 -443.2095 0.0000 0.0000 21893.6294 -27013.7609 309.3899 -48907.3902 -26845.0763 311.3877 -384.3974 -358.6993 311883.6502 2.7799 3.0797 PRESSURE: 42883500 -274.991 109.811 -38.8365 109.811 -1248.19 -78.5053 -38.8365 -78.5053 137.533 GPRESSURE: 42883500 -459.094 50.3361 -86.7093 -40.5449 -982.142 -88.3166 -64.953 -159.275 144.761 PRESSAVG: 42883500 -3.53383 -22.1273 -46.8306 -22.1273 -4.66528 41.4787 -46.8306 41.4787 -17.2668 GPRESSAVG: 42883500 -5.59845 -24.9043 -46.231 -20.6986 -3.55928 40.9207 -42.5506 41.8928 -18.7517 TIMING: 42883500 CPU: 16683.5, 0.00838607/step Wall: 16683.5, 0.00838607/step, 16.5776 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42883500 1929.3143 10410.2940 6831.5007 89.4583 -67953.9116 -535.0007 0.0000 0.0000 22131.2633 -27097.0818 312.7481 -49228.3451 -26919.4711 311.0879 -461.8832 -432.1585 311145.3432 -8.4886 -9.3031 LDB: ============= START OF LOAD BALANCING ============== 16685.8 LDB: ============== END OF LOAD BALANCING =============== 16685.8 LDB: =============== DONE WITH MIGRATION ================ 16685.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16686.1 LDB: Largest compute 952 load 0.042172 is 14.2% of average load 0.296012 LDB: Average compute 0.010203 is 3.4% of average load 0.296012 LDB: TIME 16686.1 LOAD: AVG 0.296012 MAX 0.321159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16686.1 LOAD: AVG 0.296012 MAX 0.321159 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16686.1 LOAD: AVG 0.296012 MAX 0.311681 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16686.1 LDB: =============== DONE WITH MIGRATION ================ 16686.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42884000 508.413 69.0294 -163.408 69.0294 -121.477 256.953 -163.408 256.953 255.92 GPRESSURE: 42884000 592.308 12.5325 -322.593 165.561 -85.9239 265.367 -126.156 194.626 185.314 PRESSAVG: 42884000 -14.5757 5.03784 -16.61 5.03784 6.90024 63.9744 -16.61 63.9744 20.0028 GPRESSAVG: 42884000 -13.4708 5.73188 -16.5258 4.69931 6.86902 64.1039 -18.4803 63.6534 18.9028 TIMING: 42884000 CPU: 16687.7, 0.00841158/step Wall: 16687.7, 0.00841158/step, 16.6269 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42884000 1845.6672 10243.5770 6857.7731 83.4313 -67731.3996 -532.2190 0.0000 0.0000 22051.4224 -27181.7476 311.6198 -49233.1700 -27010.2842 310.5701 214.2855 230.5662 311216.1657 4.1091 4.1003 PRESSURE: 42884500 -668.819 53.6684 -33.6117 53.6684 546.823 261.51 -33.6117 261.51 543.572 GPRESSURE: 42884500 -396.765 162.73 -41.2795 126.186 513.727 391.008 -285.634 242.514 334.374 PRESSAVG: 42884500 -84.8027 5.20066 -43.3939 5.20066 51.6469 88.1833 -43.3939 88.1833 24.7365 GPRESSAVG: 42884500 -83.7649 6.69042 -44.3612 6.72816 50.4912 91.2855 -43.8451 89.9691 25.9169 TIMING: 42884500 CPU: 16692, 0.00840641/step Wall: 16692, 0.00840641/step, 16.6155 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42884500 1898.5870 10447.0942 6894.2915 89.4685 -67871.5856 -538.1860 0.0000 0.0000 21985.8658 -27094.4646 310.6934 -49080.3304 -26922.4061 310.6544 140.5254 150.4453 310992.2373 -2.8065 -2.4523 WRITING COORDINATES TO DCD FILE AT STEP 42885000 WRITING COORDINATES TO RESTART FILE AT STEP 42885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42885000 18.5052 -421.381 -262.046 -421.381 -313.822 373.191 -262.046 373.191 250.667 GPRESSURE: 42885000 153.919 -545.021 -182.493 -350.641 -275.809 356.653 -262.652 257.527 117.88 PRESSAVG: 42885000 42.2564 42.0578 -71.8503 42.0578 -6.41386 86.9147 -71.8503 86.9147 6.18626 GPRESSAVG: 42885000 39.6855 43.7224 -70.8655 41.1825 -6.70185 86.658 -71.4703 88.5542 4.19414 TIMING: 42885000 CPU: 16696.2, 0.0084517/step Wall: 16696.2, 0.0084517/step, 16.7038 hours remaining, 3839.140625 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: 42885000 1856.5758 10316.4796 6884.4537 84.1754 -67661.8966 -587.0140 0.0000 0.0000 22084.2524 -27022.9738 312.0837 -49107.2262 -26847.4174 311.4730 -14.8835 -1.3367 312743.7712 14.0096 12.3926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42885000 LDB: ============= START OF LOAD BALANCING ============== 16699.3 LDB: ============== END OF LOAD BALANCING =============== 16699.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16699.3 LDB: ============= START OF LOAD BALANCING ============== 16699.6 LDB: Largest compute 140 load 0.039815 is 13.5% of average load 0.295811 LDB: Average compute 0.010176 is 3.4% of average load 0.295811 LDB: TIME 16699.6 LOAD: AVG 0.295811 MAX 0.315274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16699.6 LOAD: AVG 0.295811 MAX 0.315274 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16699.6 LOAD: AVG 0.295811 MAX 0.311723 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16699.6 LDB: =============== DONE WITH MIGRATION ================ 16699.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42885500 -275.644 -177.667 286.925 -177.667 13.7755 407.278 286.925 407.278 -560.982 GPRESSURE: 42885500 -448.97 -145.953 288.841 -105.173 52.6328 388.736 154.206 281.438 -396.008 PRESSAVG: 42885500 14.706 -39.331 -51.0529 -39.331 -38.4807 40.6738 -51.0529 40.6738 47.1679 GPRESSAVG: 42885500 13.9488 -38.7313 -49.8411 -36.9343 -36.237 40.8393 -53.7355 38.1141 47.6749 TIMING: 42885500 CPU: 16700.4, 0.00842907/step Wall: 16700.4, 0.00842907/step, 16.6579 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42885500 1917.0775 10351.3334 6829.8809 84.7052 -67963.2202 -530.9958 0.0000 0.0000 22082.2067 -27229.0122 312.0548 -49311.2190 -27055.5442 310.5286 -274.2835 -264.1149 312232.1071 7.7977 8.4622 PRESSURE: 42886000 -293.641 55.1127 27.7282 55.1127 106.842 180.249 27.7282 180.249 -287.261 GPRESSURE: 42886000 -162.978 -10.5868 41.7692 -25.0493 243.157 333.494 -98.1574 229.164 -439.093 PRESSAVG: 42886000 43.9994 19.6106 51.1333 19.6106 -12.7022 53.6715 51.1333 53.6715 8.31462 GPRESSAVG: 42886000 46.0306 18.8524 49.5839 20.9819 -11.7266 54.5462 52.9779 54.567 8.55975 TIMING: 42886000 CPU: 16704.6, 0.00836843/step Wall: 16704.6, 0.00836843/step, 16.5369 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42886000 1913.8175 10443.8818 6878.2416 88.5992 -68105.8915 -509.2760 0.0000 0.0000 21895.9774 -27394.6500 309.4231 -49290.6275 -27227.8069 310.5770 -158.0199 -119.6381 311458.9457 13.2039 14.2879 PRESSURE: 42886500 310.12 -249.118 100.994 -249.118 343.428 468.092 100.994 468.092 45.684 GPRESSURE: 42886500 224.68 -155.701 253.814 -193.059 500.098 215.483 70.416 529.203 -46.4918 PRESSAVG: 42886500 50.4663 8.87382 -49.7252 8.87382 -19.7184 37.0967 -49.7252 37.0967 6.40294 GPRESSAVG: 42886500 49.6104 10.1992 -51.0546 8.26257 -18.3997 38.169 -48.7131 36.7921 7.29361 TIMING: 42886500 CPU: 16708.8, 0.00844301/step Wall: 16708.8, 0.00844301/step, 16.6831 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42886500 1962.6531 10372.6984 6816.0596 82.0592 -68126.8353 -436.9497 0.0000 0.0000 21819.0956 -27511.2191 308.3367 -49330.3147 -27340.9483 309.6307 233.0773 226.0952 311717.4505 12.3836 12.8348 LDB: ============= START OF LOAD BALANCING ============== 16712.7 LDB: ============== END OF LOAD BALANCING =============== 16712.7 LDB: =============== DONE WITH MIGRATION ================ 16712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16713.1 LDB: Largest compute 952 load 0.041610 is 14.0% of average load 0.296377 LDB: Average compute 0.010215 is 3.4% of average load 0.296377 LDB: TIME 16713.1 LOAD: AVG 0.296377 MAX 0.319698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16713.1 LOAD: AVG 0.296377 MAX 0.319698 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16713.1 LOAD: AVG 0.296377 MAX 0.312376 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16713.1 LDB: =============== DONE WITH MIGRATION ================ 16713.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42887000 28.2254 473.77 -87.5247 473.77 64.0389 261.643 -87.5247 261.643 577.222 GPRESSURE: 42887000 99.8885 459.057 -181.881 418.821 165.518 345.313 -36.1616 41.909 418.032 PRESSAVG: 42887000 -3.71084 -3.9871 2.4827 -3.9871 -60.0718 2.99763 2.4827 2.99763 -12.5009 GPRESSAVG: 42887000 -5.12005 -4.80061 1.79915 -4.94461 -61.3594 5.30108 3.34391 1.61066 -12.3884 TIMING: 42887000 CPU: 16713, 0.00842451/step Wall: 16713, 0.00842451/step, 16.6454 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42887000 1905.6931 10335.8090 6804.5779 80.7301 -67979.4069 -416.4703 0.0000 0.0000 21640.4492 -27628.6180 305.8121 -49269.0672 -27457.5921 308.3039 223.1622 227.8130 311208.9037 -25.4279 -26.2893 PRESSURE: 42887500 8.30978 268.256 109.215 268.256 383.008 403.25 109.215 403.25 7.48789 GPRESSURE: 42887500 -74.7945 396.392 59.1941 243.69 390.068 412.542 200.539 340.455 119.33 PRESSAVG: 42887500 21.7804 -4.91379 12.2106 -4.91379 -66.636 38.9245 12.2106 38.9245 -31.7129 GPRESSAVG: 42887500 21.8923 -4.86927 12.7754 -4.6167 -65.915 37.8017 12.4346 40.7727 -31.0096 TIMING: 42887500 CPU: 16717.2, 0.00838118/step Wall: 16717.2, 0.00838118/step, 16.5586 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42887500 1843.0695 10252.5011 6826.5352 88.4841 -67950.8285 -588.1145 0.0000 0.0000 21608.7528 -27919.6002 305.3642 -49528.3530 -27752.5206 307.2214 132.9351 144.8678 311973.4173 -25.5228 -25.0108 PRESSURE: 42888000 -111.323 90.0512 168.411 90.0512 -1021.98 -23.4695 168.411 -23.4695 347.748 GPRESSURE: 42888000 -136.681 65.905 167.339 236.724 -774.96 -54.4866 177.691 260.365 210.652 PRESSAVG: 42888000 -30.1393 37.1557 18.7112 37.1557 -14.1961 38.4113 18.7112 38.4113 29.8403 GPRESSAVG: 42888000 -29.6499 38.8205 18.6671 36.1856 -13.7394 38.9047 20.1219 37.9875 30.1451 TIMING: 42888000 CPU: 16721.4, 0.00838302/step Wall: 16721.4, 0.00838302/step, 16.5611 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42888000 1832.5396 10354.7698 6828.3405 96.2983 -67896.6240 -659.6676 0.0000 0.0000 21835.6315 -27608.7120 308.5703 -49444.3435 -27434.7547 307.8798 -261.8533 -233.6633 310112.4733 -4.8317 -4.4148 LDB: ============= START OF LOAD BALANCING ============== 16726.1 LDB: ============== END OF LOAD BALANCING =============== 16726.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16726.1 LDB: ============= START OF LOAD BALANCING ============== 16726.5 LDB: Largest compute 952 load 0.043505 is 14.6% of average load 0.297110 LDB: Average compute 0.010217 is 3.4% of average load 0.297110 LDB: TIME 16726.5 LOAD: AVG 0.29711 MAX 0.318162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16726.5 LOAD: AVG 0.29711 MAX 0.318162 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16726.5 LOAD: AVG 0.29711 MAX 0.312614 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16726.5 LDB: =============== DONE WITH MIGRATION ================ 16726.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42888500 -714.244 -101.744 -186.311 -101.744 -274.68 195.586 -186.311 195.586 -15.1047 GPRESSURE: 42888500 -628.922 140.276 -9.37274 -172.825 -288.077 337.351 -17.0675 146.639 -24.3216 PRESSAVG: 42888500 21.9038 21.0326 94.6608 21.0326 -29.2793 82.6814 94.6608 82.6814 12.8396 GPRESSAVG: 42888500 21.9051 19.5945 95.2218 22.6491 -29.1301 83.2963 95.8143 81.4972 13.5883 TIMING: 42888500 CPU: 16725.6, 0.00838121/step Wall: 16725.6, 0.00838121/step, 16.5564 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42888500 1919.7461 10318.6074 6843.6541 74.8772 -67680.9066 -721.8578 0.0000 0.0000 21908.5484 -27337.3312 309.6008 -49245.8796 -27166.7520 310.1886 -334.6765 -313.7735 311970.2586 1.8214 2.1211 PRESSURE: 42889000 -209.508 9.30203 -49.8719 9.30203 -1098.29 -24.4172 -49.8719 -24.4172 -259.338 GPRESSURE: 42889000 -99.971 106.804 -47.9435 -166.49 -998.744 39.1962 -54.1137 -167.22 -350.237 PRESSAVG: 42889000 55.902 -27.7621 31.9724 -27.7621 -58.5414 16.1719 31.9724 16.1719 10.6884 GPRESSAVG: 42889000 55.3949 -28.3531 31.7763 -26.5659 -57.3688 18.7219 28.3166 18.7842 11.1521 TIMING: 42889000 CPU: 16729.7, 0.00833225/step Wall: 16729.7, 0.00833225/step, 16.4585 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42889000 1947.1607 10379.4206 6876.5192 83.9592 -67934.7950 -663.9804 0.0000 0.0000 21987.4491 -27324.2667 310.7157 -49311.7158 -27148.5247 310.6903 -522.3798 -482.9839 310833.7901 2.6830 3.0594 PRESSURE: 42889500 745.275 -286.569 -93.9618 -286.569 525.487 -186.658 -93.9618 -186.658 875.562 GPRESSURE: 42889500 760.771 -124.168 36.2776 -125.237 572.155 -126.295 -105.717 -77.7661 839.417 PRESSAVG: 42889500 104.237 52.8323 11.8541 52.8323 -53.1648 56.7689 11.8541 56.7689 -8.96845 GPRESSAVG: 42889500 105.386 51.7095 12.5116 54.5336 -53.0507 57.2496 12.8143 55.4359 -9.18749 TIMING: 42889500 CPU: 16734, 0.00840468/step Wall: 16734, 0.00840468/step, 16.6004 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42889500 1882.9301 10482.1554 6836.9740 77.7220 -68012.6444 -460.5388 0.0000 0.0000 21886.9134 -27306.4884 309.2950 -49193.4018 -27150.4031 309.9813 715.4415 724.1143 308887.5430 14.0345 14.3827 LDB: ============= START OF LOAD BALANCING ============== 16739.6 LDB: ============== END OF LOAD BALANCING =============== 16739.6 LDB: =============== DONE WITH MIGRATION ================ 16739.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16739.9 LDB: Largest compute 952 load 0.041535 is 14.0% of average load 0.296004 LDB: Average compute 0.010189 is 3.4% of average load 0.296004 LDB: TIME 16739.9 LOAD: AVG 0.296004 MAX 0.316297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16739.9 LOAD: AVG 0.296004 MAX 0.316297 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16739.9 LOAD: AVG 0.296004 MAX 0.311938 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16739.9 LDB: =============== DONE WITH MIGRATION ================ 16739.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42890000 254.655 -209.528 257.007 -209.528 288.418 82.0646 257.007 82.0646 110.796 GPRESSURE: 42890000 207.281 -206.493 76.1799 -123.604 326.659 263.67 206.51 62.7029 158.833 PRESSAVG: 42890000 2.40091 27.7323 -36.2711 27.7323 -19.8385 5.95208 -36.2711 5.95208 -27.0612 GPRESSAVG: 42890000 2.70566 30.4139 -38.3823 29.6923 -20.5402 8.65939 -36.5343 8.81508 -27.6508 TIMING: 42890000 CPU: 16738.2, 0.00847838/step Wall: 16738.2, 0.00847838/step, 16.7448 hours remaining, 3839.140625 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: 42890000 1805.3015 10397.3567 6836.3726 82.1149 -67955.8921 -495.0718 0.0000 0.0000 21932.4037 -27397.4143 309.9379 -49329.8181 -27225.1342 308.9965 217.9561 230.9243 310688.5723 -14.8329 -15.1618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42890000 WRITING COORDINATES TO DCD FILE AT STEP 42890000 WRITING COORDINATES TO RESTART FILE AT STEP 42890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42890500 364.016 318.951 -186.925 318.951 885.085 301.543 -186.925 301.543 482.508 GPRESSURE: 42890500 388.572 290.365 -99.2518 364.159 822.995 226.111 -58.9014 335.293 505.178 PRESSAVG: 42890500 -19.5144 -8.47186 22.0865 -8.47186 15.6764 41.8197 22.0865 41.8197 -14.8774 GPRESSAVG: 42890500 -21.9063 -9.64265 21.4247 -8.5323 17.0548 41.8489 21.9902 42.2076 -14.8947 TIMING: 42890500 CPU: 16742.4, 0.0084104/step Wall: 16742.4, 0.0084104/step, 16.6094 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42890500 1829.1439 10356.2349 6890.8802 83.4194 -67988.5452 -556.6989 0.0000 0.0000 21985.7897 -27399.7759 310.6923 -49385.5656 -27237.4208 310.0232 577.2031 572.2484 309765.2048 -6.2385 -6.5821 PRESSURE: 42891000 171.295 47.7581 -75.11 47.7581 -224.993 -89.8352 -75.11 -89.8352 745.321 GPRESSURE: 42891000 307.936 79.1807 -137.54 145.929 -78.8358 -202.351 -88.6801 94.1005 497.257 PRESSAVG: 42891000 -25.6387 -0.99346 -20.5661 -0.99346 -0.490912 1.8012 -20.5661 1.8012 4.27064 GPRESSAVG: 42891000 -26.4879 -0.208088 -21.3482 1.22382 -0.0733634 1.73747 -20.0816 2.76667 2.36427 TIMING: 42891000 CPU: 16746.6, 0.00832939/step Wall: 16746.6, 0.00832939/step, 16.4482 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42891000 1878.7684 10220.5827 6845.1437 86.4116 -67784.6081 -634.7054 0.0000 0.0000 21946.7127 -27441.6943 310.1401 -49388.4071 -27265.3928 309.8552 230.5411 242.1190 310493.3525 -7.2863 -8.0657 PRESSURE: 42891500 132.499 252.936 -336.432 252.936 -252.656 377.416 -336.432 377.416 -171.677 GPRESSURE: 42891500 213.821 361.876 -544.128 222.33 -36.5488 259.583 -276.91 410.352 -360.87 PRESSAVG: 42891500 -25.0313 3.74638 15.8768 3.74638 43.5604 11.6645 15.8768 11.6645 19.4245 GPRESSAVG: 42891500 -24.4025 3.9492 14.8145 4.21494 44.3664 10.1406 19.4124 11.4597 19.7357 TIMING: 42891500 CPU: 16750.7, 0.00835729/step Wall: 16750.7, 0.00835729/step, 16.5022 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42891500 1856.0418 10369.1105 6824.9107 91.2616 -67991.1603 -541.9757 0.0000 0.0000 21736.8710 -27654.9404 307.1747 -49391.8114 -27482.7682 308.1860 -97.2779 -61.1990 311221.1600 12.6512 13.2332 LDB: ============= START OF LOAD BALANCING ============== 16753 LDB: ============== END OF LOAD BALANCING =============== 16753 LDB: =============== DONE WITH MIGRATION ================ 16753 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16753.3 LDB: Largest compute 952 load 0.044045 is 14.9% of average load 0.295959 LDB: Average compute 0.010179 is 3.4% of average load 0.295959 LDB: TIME 16753.3 LOAD: AVG 0.295959 MAX 0.318034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16753.3 LOAD: AVG 0.295959 MAX 0.318034 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16753.3 LOAD: AVG 0.295959 MAX 0.312062 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16753.3 LDB: =============== DONE WITH MIGRATION ================ 16753.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42892000 36.8727 379.414 -230.824 379.414 444.279 -45.7087 -230.824 -45.7087 570.683 GPRESSURE: 42892000 217.2 296.169 -30.3828 444.572 306.969 -92.2067 -272.66 -79.8095 631.816 PRESSAVG: 42892000 7.05971 46.2323 3.39471 46.2323 -45.0076 43.9834 3.39471 43.9834 10.1675 GPRESSAVG: 42892000 7.70012 46.9729 1.98553 46.0249 -43.6206 43.4646 1.60806 44.3292 9.69937 TIMING: 42892000 CPU: 16754.9, 0.00838579/step Wall: 16754.9, 0.00838579/step, 16.5573 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42892000 1893.3844 10302.2997 6788.9997 79.2645 -68117.3688 -402.7062 0.0000 0.0000 21943.7241 -27512.4026 310.0978 -49456.1267 -27341.2456 307.8888 350.6115 385.3284 310809.1108 -9.2601 -8.7404 PRESSURE: 42892500 -739.382 -341.509 291.99 -341.509 309.923 13.6991 291.99 13.6991 -501.645 GPRESSURE: 42892500 -662.688 -285.607 235.589 -421.146 240.335 -67.4246 304.007 -48.6045 -421.547 PRESSAVG: 42892500 -18.2335 -11.2058 42.2108 -11.2058 -20.482 16.0976 42.2108 16.0976 -8.13287 GPRESSAVG: 42892500 -16.1081 -9.66067 43.4114 -13.824 -21.9168 16.312 41.1388 18.0658 -7.87944 TIMING: 42892500 CPU: 16759.1, 0.00834923/step Wall: 16759.1, 0.00834923/step, 16.4839 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42892500 1907.6005 10175.6946 6927.8424 74.9857 -67695.2979 -776.1610 0.0000 0.0000 22072.3671 -27312.9686 311.9158 -49385.3356 -27133.1281 308.9650 -310.3682 -281.3001 311560.0162 -15.6161 -15.3015 PRESSURE: 42893000 -686.45 233.8 -17.621 233.8 -20.6611 245.101 -17.621 245.101 -55.2931 GPRESSURE: 42893000 -600.433 161.636 -144.186 317.532 -119.224 268.535 101.836 389.67 4.03084 PRESSAVG: 42893000 -5.18713 0.736138 24.7215 0.736138 -6.6981 6.67769 24.7215 6.67769 8.34703 GPRESSAVG: 42893000 -6.04471 -2.01426 27.4274 2.14629 -8.12484 5.89727 26.1599 7.0461 8.13258 TIMING: 42893000 CPU: 16763.3, 0.00835826/step Wall: 16763.3, 0.00835826/step, 16.5006 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42893000 1886.3560 10313.3656 6877.3932 80.2983 -67903.4425 -565.5699 0.0000 0.0000 21994.5079 -27317.0913 310.8155 -49311.5992 -27139.4850 309.4589 -254.1348 -238.5419 310993.2317 -1.1794 -2.0123 LDB: ============= START OF LOAD BALANCING ============== 16766.4 LDB: ============== END OF LOAD BALANCING =============== 16766.4 LDB: =============== DONE WITH MIGRATION ================ 16766.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16766.7 LDB: Largest compute 952 load 0.042574 is 14.3% of average load 0.297432 LDB: Average compute 0.010230 is 3.4% of average load 0.297432 LDB: TIME 16766.7 LOAD: AVG 0.297432 MAX 0.318995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16766.7 LOAD: AVG 0.297432 MAX 0.318995 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16766.7 LOAD: AVG 0.297432 MAX 0.313583 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16766.7 LDB: =============== DONE WITH MIGRATION ================ 16766.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42893500 311.624 -235.622 162.178 -235.622 -304.291 181.727 162.178 181.727 1096.22 GPRESSURE: 42893500 469.849 -192.361 40.4888 -30.0542 -190.529 357.819 263.211 -74.97 813.601 PRESSAVG: 42893500 26.8652 22.6666 -30.697 22.6666 -24.0869 19.1645 -30.697 19.1645 -6.17306 GPRESSAVG: 42893500 26.5378 21.7754 -30.952 21.001 -23.1285 18.0438 -32.2248 19.2739 -5.63009 TIMING: 42893500 CPU: 16767.5, 0.00842752/step Wall: 16767.5, 0.00842753/step, 16.6362 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42893500 1888.7232 10336.0236 6843.1148 83.6328 -67803.4896 -565.0346 0.0000 0.0000 22053.7323 -27163.2976 311.6524 -49217.0299 -26980.5246 311.2889 367.8519 364.3069 310371.0417 -1.1316 -0.7403 PRESSURE: 42894000 -337.423 -96.911 -71.4308 -96.911 -19.6583 49.5128 -71.4308 49.5128 563.723 GPRESSURE: 42894000 -380.833 -182.566 55.5793 39.4884 10.2682 -8.00664 173.881 183.278 658.317 PRESSAVG: 42894000 -48.8837 2.7995 27.3121 2.7995 72.5538 -29.286 27.3121 -29.286 -1.20345 GPRESSAVG: 42894000 -49.1462 -0.287994 28.6254 3.61255 72.6596 -32.0266 26.5623 -29.3585 1.69735 TIMING: 42894000 CPU: 16771.7, 0.00841578/step Wall: 16771.7, 0.00841578/step, 16.6118 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42894000 1848.9595 10335.6312 6885.6718 83.4327 -67705.1019 -552.9628 0.0000 0.0000 21812.4868 -27291.8826 308.2433 -49104.3695 -27125.0274 310.0934 68.8805 95.9174 310884.1176 7.4889 8.4036 PRESSURE: 42894500 -373.265 -271.693 -30.8957 -271.693 -261.114 37.5331 -30.8957 37.5331 -868.157 GPRESSURE: 42894500 -333.251 -183.37 -38.0461 -315.913 -349.219 131.662 -62.9083 15.4159 -746.496 PRESSAVG: 42894500 15.0384 -46.5575 41.6329 -46.5575 44.452 -26.682 41.6329 -26.682 18.1507 GPRESSAVG: 42894500 16.4309 -47.3481 40.7864 -48.7291 43.4739 -25.9591 41.8583 -25.2389 17.2471 TIMING: 42894500 CPU: 16775.9, 0.00840103/step Wall: 16775.9, 0.00840103/step, 16.5815 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42894500 1873.0126 10405.8446 6813.7568 93.3727 -67577.4342 -897.7220 0.0000 0.0000 22107.5523 -27181.6173 312.4130 -49289.1696 -27007.4631 311.4403 -500.8453 -476.3222 310649.7344 25.8804 25.7173 LDB: ============= START OF LOAD BALANCING ============== 16779.8 LDB: ============== END OF LOAD BALANCING =============== 16779.8 LDB: =============== DONE WITH MIGRATION ================ 16779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16780.2 LDB: Largest compute 2959 load 0.039316 is 13.2% of average load 0.297716 LDB: Average compute 0.010217 is 3.4% of average load 0.297716 LDB: TIME 16780.2 LOAD: AVG 0.297716 MAX 0.326112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16780.2 LOAD: AVG 0.297716 MAX 0.326112 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16780.2 LOAD: AVG 0.297716 MAX 0.313938 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16780.2 LDB: =============== DONE WITH MIGRATION ================ 16780.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42895000 -84.7393 368.853 -162.146 368.853 -342.546 -138.889 -162.146 -138.889 -125.299 GPRESSURE: 42895000 12.8944 387.263 -32.9854 221.247 -343.249 -98.0553 -115.442 -87.9296 -140.98 PRESSAVG: 42895000 -2.14626 19.7706 -17.8332 19.7706 9.64474 -9.34538 -17.8332 -9.34538 -12.8974 GPRESSAVG: 42895000 -2.85028 21.0633 -16.2787 18.6772 9.89534 -11.4641 -17.1406 -9.40733 -12.9755 TIMING: 42895000 CPU: 16780.1, 0.00841629/step Wall: 16780.1, 0.00841629/step, 16.6105 hours remaining, 3839.140625 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: 42895000 1869.6080 10293.1087 6825.1479 90.8548 -67386.4810 -811.7052 0.0000 0.0000 22085.9599 -27033.5068 312.1079 -49119.4667 -26857.1493 311.8606 -184.1949 -157.1115 311932.6484 -1.7996 -1.9768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42895000 WRITING COORDINATES TO DCD FILE AT STEP 42895000 WRITING COORDINATES TO RESTART FILE AT STEP 42895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42895500 411.585 234.36 12.576 234.36 200.78 199.099 12.576 199.099 -960.246 GPRESSURE: 42895500 314.63 250.703 -32.1908 203.845 95.3746 217.633 -195.873 317.206 -725.641 PRESSAVG: 42895500 -59.054 -3.48563 -8.20484 -3.48563 -5.78882 21.4842 -8.20484 21.4842 18.8495 GPRESSAVG: 42895500 -60.4492 -3.49656 -11.1317 -5.40966 -6.07643 21.0121 -6.54219 21.3147 19.4702 TIMING: 42895500 CPU: 16784.3, 0.0084234/step Wall: 16784.3, 0.0084234/step, 16.6233 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42895500 1834.3553 10430.3904 6943.3454 82.9061 -67831.8865 -560.3383 0.0000 0.0000 22091.4938 -27009.7339 312.1861 -49101.2276 -26837.7127 310.8677 -115.9603 -105.2123 312354.2725 -15.3311 -15.6851 PRESSURE: 42896000 -87.8097 -110.015 -96.0256 -110.015 -75.7177 227.84 -96.0256 227.84 600.192 GPRESSURE: 42896000 38.5343 92.1669 -114.747 -275.389 -61.0842 151.473 -107.258 148.206 479.152 PRESSAVG: 42896000 -97.7592 -41.7039 -44.9798 -41.7039 53.7631 -26.6473 -44.9798 -26.6473 22.6988 GPRESSAVG: 42896000 -96.7091 -45.2419 -46.1533 -38.8812 52.7718 -27.1204 -48.5562 -27.1415 22.8038 TIMING: 42896000 CPU: 16788.5, 0.00835788/step Wall: 16788.5, 0.00835788/step, 16.4929 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42896000 1825.9510 10240.0684 6927.7449 94.3654 -68160.7743 -115.6637 0.0000 0.0000 21986.2730 -27202.0354 310.6991 -49188.3084 -27026.2758 310.3987 145.5549 152.2007 311659.3234 -7.0991 -7.0445 LDB: ============= START OF LOAD BALANCING ============== 16793.3 LDB: ============== END OF LOAD BALANCING =============== 16793.3 LDB: =============== DONE WITH MIGRATION ================ 16793.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16793.6 LDB: Largest compute 952 load 0.039486 is 13.3% of average load 0.296297 LDB: Average compute 0.010175 is 3.4% of average load 0.296297 LDB: TIME 16793.6 LOAD: AVG 0.296297 MAX 0.323456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16793.6 LOAD: AVG 0.296297 MAX 0.323456 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16793.6 LOAD: AVG 0.296297 MAX 0.312296 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16793.6 LDB: =============== DONE WITH MIGRATION ================ 16793.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42896500 183.752 57.9061 -202.461 57.9061 438.357 318.17 -202.461 318.17 415.257 GPRESSURE: 42896500 290.485 180.026 -44.0896 1.65886 395.453 373.789 -161.114 258.293 368.703 PRESSAVG: 42896500 -42.9759 -0.639559 -32.2097 -0.639559 57.1565 -65.7367 -32.2097 -65.7367 11.3414 GPRESSAVG: 42896500 -43.1572 2.48132 -33.1374 -0.832083 58.2187 -66.1761 -29.5019 -63.732 11.1985 TIMING: 42896500 CPU: 16792.7, 0.00839487/step Wall: 16792.7, 0.00839487/step, 16.5647 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42896500 1842.6042 10349.8018 6860.2389 91.2451 -67559.8675 -659.2118 0.0000 0.0000 21945.9513 -27129.2380 310.1293 -49075.1893 -26958.0484 310.2645 345.7886 351.5467 312197.1185 8.5073 8.7533 PRESSURE: 42897000 -438.893 130.076 -583.083 130.076 205.556 -5.56225 -583.083 -5.56225 -256.92 GPRESSURE: 42897000 -357.078 35.2007 -675.505 21.3658 212.357 38.0903 -389.911 96.4334 -296.12 PRESSAVG: 42897000 -26.5822 -39.0914 -70.3414 -39.0914 3.64278 3.82329 -70.3414 3.82329 3.60745 GPRESSAVG: 42897000 -23.5138 -39.7915 -70.0779 -38.2989 1.63014 4.97195 -71.2067 2.41505 3.06287 TIMING: 42897000 CPU: 16796.9, 0.00836468/step Wall: 16796.9, 0.00836468/step, 16.504 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42897000 1875.3881 10369.5717 6908.3533 84.2741 -67555.2829 -582.0419 0.0000 0.0000 21870.1459 -27029.5917 309.0581 -48899.7376 -26860.4122 309.3086 -163.4188 -146.9469 313682.0598 -6.4440 -6.2736 PRESSURE: 42897500 115.973 11.1068 73.2179 11.1068 -411.694 -450.849 73.2179 -450.849 346.123 GPRESSURE: 42897500 258.23 -1.6139 127.925 -56.9414 -457.939 -388.904 193.589 -318.103 280.171 PRESSAVG: 42897500 -3.69572 6.39106 -20.014 6.39106 19.8903 -44.9407 -20.014 -44.9407 -1.88094 GPRESSAVG: 42897500 -5.79606 6.94495 -20.3027 6.86193 21.6526 -45.4329 -19.1256 -44.2263 -1.75723 TIMING: 42897500 CPU: 16801.1, 0.00839451/step Wall: 16801.1, 0.00839451/step, 16.5617 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42897500 1847.0642 10352.5165 6871.5427 82.9488 -67770.0892 -426.4507 0.0000 0.0000 22006.6381 -27035.8297 310.9869 -49042.4678 -26867.3524 310.2389 16.8008 26.8206 312309.9871 4.7712 4.6998 LDB: ============= START OF LOAD BALANCING ============== 16806.7 LDB: ============== END OF LOAD BALANCING =============== 16806.7 LDB: =============== DONE WITH MIGRATION ================ 16806.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16807 LDB: Largest compute 952 load 0.042544 is 14.4% of average load 0.295967 LDB: Average compute 0.010170 is 3.4% of average load 0.295967 LDB: TIME 16807 LOAD: AVG 0.295967 MAX 0.325254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16807 LOAD: AVG 0.295967 MAX 0.325254 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16807 LOAD: AVG 0.295967 MAX 0.31145 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16807 LDB: =============== DONE WITH MIGRATION ================ 16807 Info: useSync: 1 useProxySync: 0 PRESSURE: 42898000 541.26 194.067 -152.569 194.067 243.519 174.592 -152.569 174.592 43.4639 GPRESSURE: 42898000 516.32 136.318 -204.717 191.012 339.175 131.984 -82.8285 320.526 35.4096 PRESSAVG: 42898000 11.5804 21.3173 -29.3858 21.3173 19.8637 54.764 -29.3858 54.764 -7.0995 GPRESSAVG: 42898000 9.06014 18.3756 -29.9533 23.4414 19.6241 54.0637 -29.8618 54.3391 -6.68135 TIMING: 42898000 CPU: 16805.3, 0.00846474/step Wall: 16805.3, 0.00846474/step, 16.699 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42898000 1869.3790 10280.9281 6882.2424 73.3218 -67459.5007 -695.2749 0.0000 0.0000 21851.9120 -27196.9923 308.8004 -49048.9042 -27014.5661 310.7831 276.0812 296.9685 311461.8673 8.1149 7.3343 PRESSURE: 42898500 -220.341 190.08 38.3319 190.08 239.018 288.874 38.3319 288.874 229.856 GPRESSURE: 42898500 -185.88 182.117 0.279322 47.117 203.63 342.413 321.452 180.149 225.675 PRESSAVG: 42898500 -40.6909 13.5452 30.1649 13.5452 41.3557 36.9762 30.1649 36.9762 23.1858 GPRESSAVG: 42898500 -39.6174 15.9708 27.0725 11.7131 39.3942 37.5468 30.86 36.4248 23.47 TIMING: 42898500 CPU: 16809.6, 0.00851426/step Wall: 16809.6, 0.00851426/step, 16.7956 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42898500 1891.3355 10245.1317 6862.9585 83.9339 -67604.9145 -729.8709 0.0000 0.0000 21958.7740 -27292.6517 310.3105 -49251.4257 -27129.3749 309.5188 82.8441 81.1416 312193.1223 7.9502 7.7489 PRESSURE: 42899000 2.88633 156.097 -458.132 156.097 300.666 -164.509 -458.132 -164.509 300.251 GPRESSURE: 42899000 42.9652 120.621 -323.935 173.297 205.477 -315.633 -189.852 -50.4333 406.834 PRESSAVG: 42899000 13.531 -3.46288 -46.6539 -3.46288 -9.7451 7.40663 -46.6539 7.40663 25.1005 GPRESSAVG: 42899000 12.4907 -5.73532 -45.3019 -3.83105 -9.73212 4.6656 -47.0689 9.18401 25.1248 TIMING: 42899000 CPU: 16813.8, 0.00848709/step Wall: 16813.8, 0.00848709/step, 16.7408 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42899000 1855.8295 10375.3839 6839.5334 84.4863 -67627.3555 -603.7845 0.0000 0.0000 21924.8725 -27151.0344 309.8314 -49075.9070 -26983.8795 310.0219 201.2675 218.4253 311928.2139 9.6288 9.2944 PRESSURE: 42899500 1169.34 -278.139 -212.086 -278.139 -128.881 16.8497 -212.086 16.8497 -435.385 GPRESSURE: 42899500 939.674 -259.554 -119.772 -93.9105 -144.184 -34.4798 -81.9086 -7.52239 -209.152 PRESSAVG: 42899500 59.7312 42.0135 -97.4484 42.0135 -41.0007 -10.945 -97.4484 -10.945 5.2554 GPRESSAVG: 42899500 59.5647 42.3056 -96.1992 43.5599 -40.9177 -8.55818 -100.122 -12.7375 4.26282 TIMING: 42899500 CPU: 16818, 0.00846603/step Wall: 16818, 0.00846603/step, 16.6981 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42899500 1816.3170 10339.4835 6866.4951 75.0283 -67801.3191 -473.2931 0.0000 0.0000 21877.1805 -27300.1079 309.1575 -49177.2884 -27130.2511 310.0669 201.6921 195.4459 312242.2515 7.9953 7.6366 LDB: ============= START OF LOAD BALANCING ============== 16820.3 LDB: ============== END OF LOAD BALANCING =============== 16820.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16820.3 LDB: ============= START OF LOAD BALANCING ============== 16820.6 LDB: Largest compute 2959 load 0.037841 is 12.8% of average load 0.295687 LDB: Average compute 0.010162 is 3.4% of average load 0.295687 LDB: TIME 16820.6 LOAD: AVG 0.295687 MAX 0.317329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16820.6 LOAD: AVG 0.295687 MAX 0.317329 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16820.6 LOAD: AVG 0.295687 MAX 0.31108 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16820.6 LDB: =============== DONE WITH MIGRATION ================ 16820.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42900000 -32.1886 128.423 271.815 128.423 -3.38967 151.976 271.815 151.976 -283.687 GPRESSURE: 42900000 84.0595 133.975 348.677 128.402 -36.7577 184.346 107.55 12.9654 -304.664 PRESSAVG: 42900000 50.4929 15.0363 25.5065 15.0363 -51.5151 20.3469 25.5065 20.3469 -11.6701 GPRESSAVG: 42900000 51.7956 13.8147 25.4822 16.2838 -52.2834 19.3925 25.1017 23.3223 -12.22 TIMING: 42900000 CPU: 16822.3, 0.00849342/step Wall: 16822.3, 0.00849342/step, 16.7509 hours remaining, 3839.140625 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: 42900000 1829.8621 10367.7094 6887.6323 79.0316 -67552.0715 -703.0178 0.0000 0.0000 21974.5438 -27116.3099 310.5334 -49090.8537 -26949.6958 310.2696 -106.4216 -85.7873 310917.6696 -4.2308 -4.2359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42900000 WRITING COORDINATES TO DCD FILE AT STEP 42900000 WRITING COORDINATES TO RESTART FILE AT STEP 42900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42900500 247.336 87.3904 -19.9818 87.3904 223.652 339.47 -19.9818 339.47 315.964 GPRESSURE: 42900500 168.484 189.767 -73.4495 20.041 303.202 295.207 130.605 289.159 375.66 PRESSAVG: 42900500 -39.8424 -5.46494 10.0117 -5.46494 52.8781 3.06078 10.0117 3.06078 -8.46604 GPRESSAVG: 42900500 -40.8907 -4.91117 11.3483 -5.27365 53.5059 5.3311 8.99124 3.30854 -8.48971 TIMING: 42900500 CPU: 16826.6, 0.00852373/step Wall: 16826.6, 0.00852373/step, 16.8095 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42900500 1879.9961 10355.4572 6819.2328 87.9162 -67726.7586 -582.7794 0.0000 0.0000 22071.2203 -27095.7154 311.8996 -49166.9357 -26918.7000 310.7801 262.3175 282.4485 311694.6932 1.5232 1.3752 PRESSURE: 42901000 -188.674 -259.784 -104.657 -259.784 98.8512 228.6 -104.657 228.6 -161.599 GPRESSURE: 42901000 -295.53 -79.2626 -159.095 -306.671 136.726 244.849 -15.5289 260.492 -5.40323 PRESSAVG: 42901000 -57.835 -7.13688 37.4041 -7.13688 69.3815 14.4738 37.4041 14.4738 -4.35624 GPRESSAVG: 42901000 -56.5013 -7.79568 36.6047 -6.49228 69.925 13.8399 39.304 13.0916 -3.62685 TIMING: 42901000 CPU: 16830.8, 0.00844484/step Wall: 16830.8, 0.00844484/step, 16.6527 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42901000 1847.3909 10359.9847 6867.6946 76.7665 -67571.6770 -621.9024 0.0000 0.0000 21867.7867 -27173.9561 309.0247 -49041.7428 -26997.2543 310.4531 -83.8074 -54.7355 310614.1336 2.3968 3.2656 LDB: ============= START OF LOAD BALANCING ============== 16833.9 LDB: ============== END OF LOAD BALANCING =============== 16833.9 LDB: =============== DONE WITH MIGRATION ================ 16833.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16834.2 LDB: Largest compute 952 load 0.038149 is 12.9% of average load 0.296603 LDB: Average compute 0.010220 is 3.4% of average load 0.296603 LDB: TIME 16834.2 LOAD: AVG 0.296603 MAX 0.328022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16834.2 LOAD: AVG 0.296603 MAX 0.328022 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16834.2 LOAD: AVG 0.296603 MAX 0.312837 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16834.2 LDB: =============== DONE WITH MIGRATION ================ 16834.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42901500 477.349 -63.7769 -151.36 -63.7769 -828.74 -224.664 -151.36 -224.664 -257.691 GPRESSURE: 42901500 312.423 -92.3566 23.5781 2.18613 -687.76 -33.9406 -92.4679 -197.201 -153.287 PRESSAVG: 42901500 46.7263 -38.6321 3.4787 -38.6321 -3.68575 -55.1908 3.4787 -55.1908 46.3171 GPRESSAVG: 42901500 45.9442 -40.1343 3.89471 -37.6967 -4.70553 -54.3378 2.65716 -53.9562 45.551 TIMING: 42901500 CPU: 16835, 0.00844147/step Wall: 16835, 0.00844147/step, 16.6449 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42901500 1908.1151 10316.9629 6857.1346 82.6692 -67526.1956 -703.7027 0.0000 0.0000 21821.9963 -27243.0201 308.3776 -49065.0165 -27085.0284 310.5833 -203.0277 -176.2081 310933.6550 29.7859 28.9299 PRESSURE: 42902000 -79.5141 31.8867 249.181 31.8867 -251.521 213.617 249.181 213.617 407.981 GPRESSURE: 42902000 148.358 -35.9951 257.222 109.635 -366.933 165.061 76.7576 78.6987 337.481 PRESSAVG: 42902000 44.3983 -34.919 -90.8582 -34.919 -19.2231 5.28558 -90.8582 5.28558 3.7834 GPRESSAVG: 42902000 44.4371 -33.8353 -90.5251 -36.1373 -17.8148 1.93391 -90.652 5.43982 1.17499 TIMING: 42902000 CPU: 16839.2, 0.00842412/step Wall: 16839.2, 0.00842412/step, 16.6095 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42902000 1936.0053 10367.4337 6895.5229 84.4702 -67731.4780 -641.2191 0.0000 0.0000 21855.2686 -27233.9964 308.8478 -49089.2650 -27064.4814 310.5312 25.6486 39.6351 310977.7342 9.6529 9.2658 PRESSURE: 42902500 234.458 119.189 -85.1276 119.189 -144.377 -215.984 -85.1276 -215.984 174.375 GPRESSURE: 42902500 309.062 130.158 -37.1804 40.2298 -57.8643 -349.118 -349.796 35.6277 92.2744 PRESSAVG: 42902500 52.959 -5.74439 -54.2835 -5.74439 -25.6048 -26.5721 -54.2835 -26.5721 -1.22511 GPRESSAVG: 42902500 53.5085 -6.2747 -52.3334 -5.86009 -24.2804 -24.1254 -55.9837 -27.3562 -2.07258 TIMING: 42902500 CPU: 16843.5, 0.00847752/step Wall: 16843.5, 0.00847752/step, 16.7137 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42902500 1893.4365 10333.8985 6793.8732 63.6828 -67771.6913 -453.9772 0.0000 0.0000 21793.8010 -27346.9765 307.9792 -49140.7775 -27170.4708 310.2086 88.1518 114.4908 312569.4589 8.7097 9.0518 LDB: ============= START OF LOAD BALANCING ============== 16847.4 LDB: ============== END OF LOAD BALANCING =============== 16847.4 LDB: =============== DONE WITH MIGRATION ================ 16847.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16847.7 LDB: Largest compute 952 load 0.038085 is 12.9% of average load 0.295260 LDB: Average compute 0.010166 is 3.4% of average load 0.295260 LDB: TIME 16847.7 LOAD: AVG 0.29526 MAX 0.318267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16847.7 LOAD: AVG 0.29526 MAX 0.318267 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16847.7 LOAD: AVG 0.29526 MAX 0.311373 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16847.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16847.7 PRESSURE: 42903000 534.222 -134.535 220.113 -134.535 579.296 -140.978 220.113 -140.978 -59.7624 GPRESSURE: 42903000 586.617 -8.50051 170.525 -120.943 541.349 -174.456 320.959 -192.895 -75.4845 PRESSAVG: 42903000 -1.82884 -43.6256 -34.4131 -43.6256 -10.8032 18.4261 -34.4131 18.4261 -29.3802 GPRESSAVG: 42903000 -0.752457 -43.3882 -35.4498 -42.1238 -10.0456 18.986 -34.4121 18.4948 -29.9234 TIMING: 42903000 CPU: 16847.7, 0.00845167/step Wall: 16847.7, 0.00845167/step, 16.6615 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42903000 1850.5106 10352.5146 6906.1142 82.0774 -67886.0967 -546.8878 0.0000 0.0000 21939.1273 -27302.6404 310.0329 -49241.7676 -27134.0547 308.3590 351.2519 350.8273 311231.9717 -14.0041 -13.5738 PRESSURE: 42903500 -444.559 147.503 -127.708 147.503 155.142 -35.6822 -127.708 -35.6822 -130.772 GPRESSURE: 42903500 -370.094 274.779 -129.111 72.2544 69.1275 -164.23 -303.036 109.313 -137.253 PRESSAVG: 42903500 -50.3978 27.7162 37.0015 27.7162 25.7549 -15.1925 37.0015 -15.1925 -0.947423 GPRESSAVG: 42903500 -51.0449 27.4327 38.1088 29.9875 27.1382 -14.9592 36.138 -14.6651 -2.48817 TIMING: 42903500 CPU: 16851.9, 0.00838276/step Wall: 16851.9, 0.00838276/step, 16.5245 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42903500 1874.7474 10373.4158 6840.0326 81.5713 -67797.6485 -529.8740 0.0000 0.0000 21836.2732 -27321.4822 308.5794 -49157.7554 -27150.3703 309.0634 -140.0629 -146.0732 312045.0475 -8.5301 -8.7983 PRESSURE: 42904000 -662.34 99.13 -203.016 99.13 -251.94 -445.901 -203.016 -445.901 -306.793 GPRESSURE: 42904000 -598.206 218.092 -198.813 205.364 -130.701 -392.157 -120.233 -486.926 -457.892 PRESSAVG: 42904000 -0.96281 -33.8087 19.8006 -33.8087 27.7373 -43.8347 19.8006 -43.8347 -12.5287 GPRESSAVG: 42904000 0.0948436 -32.7882 19.1343 -32.8916 28.0688 -44.3667 22.0395 -42.9148 -12.0995 TIMING: 42904000 CPU: 16856.1, 0.00837546/step Wall: 16856.1, 0.00837546/step, 16.509 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42904000 1934.9613 10315.0826 6887.9454 77.8204 -67541.2621 -651.9966 0.0000 0.0000 21883.8994 -27093.5495 309.2524 -48977.4489 -26927.5248 309.3295 -407.0242 -395.5996 313025.2778 4.7486 5.3547 LDB: ============= START OF LOAD BALANCING ============== 16860.8 LDB: ============== END OF LOAD BALANCING =============== 16860.8 LDB: =============== DONE WITH MIGRATION ================ 16860.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16861.2 LDB: Largest compute 3238 load 0.037279 is 12.6% of average load 0.295967 LDB: Average compute 0.010170 is 3.4% of average load 0.295967 LDB: TIME 16861.2 LOAD: AVG 0.295967 MAX 0.316441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16861.2 LOAD: AVG 0.295967 MAX 0.316441 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16861.2 LOAD: AVG 0.295967 MAX 0.311813 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16861.2 LDB: =============== DONE WITH MIGRATION ================ 16861.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42904500 143.093 -209.846 142.612 -209.846 -67.3847 -188.015 142.612 -188.015 210.179 GPRESSURE: 42904500 254.691 -60.1499 184.978 -18.8865 -78.7117 -184.387 149.758 -228.018 216.495 PRESSAVG: 42904500 47.5251 34.0096 42.6152 34.0096 -45.8052 10.2186 42.6152 10.2186 29.9529 GPRESSAVG: 42904500 47.8059 34.2263 41.8627 33.0286 -44.4089 11.0872 44.8523 11.0796 29.6467 TIMING: 42904500 CPU: 16860.3, 0.00842171/step Wall: 16860.3, 0.00842171/step, 16.599 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42904500 1882.2595 10403.7839 6788.7792 82.6614 -67590.9414 -654.2379 0.0000 0.0000 21812.9553 -27274.7400 308.2499 -49087.6953 -27107.6814 310.5253 95.2958 130.8247 311480.6637 10.5576 11.0146 PRESSURE: 42905000 60.229 148.551 -217.596 148.551 502.786 -94.4119 -217.596 -94.4119 146.359 GPRESSURE: 42905000 131.844 105.534 -136.197 -42.1523 632.063 11.3951 -176.306 -135.225 -8.95385 PRESSAVG: 42905000 39.1736 43.2761 37.8577 43.2761 -18.9747 -9.74943 37.8577 -9.74943 -6.41019 GPRESSAVG: 42905000 38.8319 42.994 36.8547 41.3927 -19.4671 -9.87472 34.8047 -9.90474 -6.49272 TIMING: 42905000 CPU: 16864.5, 0.00848271/step Wall: 16864.5, 0.00848271/step, 16.718 hours remaining, 3839.140625 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: 42905000 1819.0269 10266.3814 6875.4993 84.0026 -67782.5421 -579.8016 0.0000 0.0000 22098.7154 -27218.7182 312.2881 -49317.4336 -27049.5940 309.6105 236.4582 251.6510 311160.9349 4.5962 4.2907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42905000 WRITING COORDINATES TO DCD FILE AT STEP 42905000 WRITING COORDINATES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42905500 464.821 140.984 120.216 140.984 163.844 92.4378 120.216 92.4378 -346.276 GPRESSURE: 42905500 388.479 66.2648 76.973 5.52163 346.662 -7.04211 -48.6778 267.138 -336.747 PRESSAVG: 42905500 41.1346 64.3939 -39.2311 64.3939 -79.0665 -3.72604 -39.2311 -3.72604 -39.8772 GPRESSAVG: 42905500 39.8823 63.8351 -39.8654 65.2926 -77.2709 -2.71303 -36.2363 -5.53402 -38.706 TIMING: 42905500 CPU: 16868.8, 0.00848629/step Wall: 16868.8, 0.00848629/step, 16.7239 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42905500 1857.0903 10332.1923 6755.5363 82.2251 -67842.4191 -427.5330 0.0000 0.0000 21888.2249 -27354.6834 309.3136 -49242.9082 -27192.0664 310.1221 94.1299 132.7983 311672.9839 -25.9364 -25.3648 LDB: ============= START OF LOAD BALANCING ============== 16874.3 LDB: ============== END OF LOAD BALANCING =============== 16874.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16874.3 LDB: ============= START OF LOAD BALANCING ============== 16874.7 LDB: Largest compute 754 load 0.038568 is 13.0% of average load 0.296485 LDB: Average compute 0.010201 is 3.4% of average load 0.296485 LDB: TIME 16874.7 LOAD: AVG 0.296485 MAX 0.321362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16874.7 LOAD: AVG 0.296485 MAX 0.321362 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16874.7 LOAD: AVG 0.296485 MAX 0.312182 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16874.7 LDB: =============== DONE WITH MIGRATION ================ 16874.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42906000 -178.645 99.3192 176.217 99.3192 -175.026 195.832 176.217 195.832 246.121 GPRESSURE: 42906000 -74.7363 65.6178 47.8612 154.113 -243.872 217.997 113.918 168.449 173.774 PRESSAVG: 42906000 -7.09347 58.3412 50.648 58.3412 -1.06392 -24.471 50.648 -24.471 -12.1704 GPRESSAVG: 42906000 -7.19168 59.2107 50.506 59.6513 -1.28727 -24.0247 49.4189 -23.9277 -11.9347 TIMING: 42906000 CPU: 16873, 0.00841435/step Wall: 16873, 0.00841435/step, 16.5809 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42906000 1885.3052 10377.8584 6862.5282 76.6950 -67739.1336 -603.2579 0.0000 0.0000 21831.7377 -27308.2670 308.5153 -49140.0047 -27137.7760 310.0959 -35.8500 -48.2781 311140.6075 -6.7759 -6.8046 PRESSURE: 42906500 -470.812 241.699 -232.351 241.699 -97.5413 -109.996 -232.351 -109.996 303.581 GPRESSURE: 42906500 -332.475 226.647 -155.219 170.753 13.6804 -112.199 -265.209 15.2921 146.661 PRESSAVG: 42906500 11.6335 55.4262 29.635 55.4262 -50.3019 -20.1881 29.635 -20.1881 -29.3585 GPRESSAVG: 42906500 10.1934 56.6529 30.5286 55.2471 -49.5412 -23.0682 30.9365 -20.041 -28.3499 TIMING: 42906500 CPU: 16877.2, 0.00845209/step Wall: 16877.2, 0.00845209/step, 16.6541 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42906500 1879.0587 10357.5741 6823.5468 87.3986 -67958.9403 -520.1845 0.0000 0.0000 21797.6347 -27533.9119 308.0334 -49331.5467 -27361.0607 309.4145 -88.2571 -57.3777 310833.5039 -22.6756 -22.5659 PRESSURE: 42907000 -358.864 130.037 -48.9352 130.037 231.614 66.9834 -48.9352 66.9834 -105.112 GPRESSURE: 42907000 -267.021 -47.7076 -165.222 249.894 153.513 76.6377 -71.0501 -105.26 -99.6283 PRESSAVG: 42907000 81.1539 14.0569 49.871 14.0569 -62.697 9.99838 49.871 9.99838 11.3493 GPRESSAVG: 42907000 81.8694 14.0262 49.3185 14.7586 -62.9296 10.4093 48.7217 8.83604 13.705 TIMING: 42907000 CPU: 16881.4, 0.00840105/step Wall: 16881.4, 0.00840104/step, 16.5524 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42907000 1917.3043 10413.2419 6833.7298 75.4716 -67949.8978 -506.7360 0.0000 0.0000 21645.2075 -27571.6787 305.8794 -49216.8862 -27404.2080 308.3489 -77.4542 -71.0453 309718.0240 9.9354 10.8816 PRESSURE: 42907500 582.118 -331.183 -135.734 -331.183 75.5965 73.2797 -135.734 73.2797 -327.949 GPRESSURE: 42907500 381.713 -239.237 -130.275 -151.328 271.369 -29.393 92.2112 -63.0842 -218.145 PRESSAVG: 42907500 37.84 52.3323 -29.7835 52.3323 -5.44527 -56.7262 -29.7835 -56.7262 -37.3545 GPRESSAVG: 42907500 38.0729 53.2014 -30.0142 51.7435 -6.61219 -55.4142 -28.8289 -56.7901 -39.6281 TIMING: 42907500 CPU: 16885.6, 0.00841867/step Wall: 16885.6, 0.00841867/step, 16.586 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42907500 1885.7596 10262.8680 6836.4370 88.6632 -67934.8087 -471.9318 0.0000 0.0000 21710.5326 -27622.4803 306.8025 -49333.0128 -27457.5103 308.1471 109.9218 144.9791 311827.1638 -1.6532 -2.7225 LDB: ============= START OF LOAD BALANCING ============== 16887.8 LDB: ============== END OF LOAD BALANCING =============== 16887.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16887.8 LDB: ============= START OF LOAD BALANCING ============== 16888.2 LDB: Largest compute 143 load 0.040882 is 13.8% of average load 0.296078 LDB: Average compute 0.010186 is 3.4% of average load 0.296078 LDB: TIME 16888.2 LOAD: AVG 0.296078 MAX 0.318127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16888.2 LOAD: AVG 0.296078 MAX 0.318127 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16888.2 LOAD: AVG 0.296078 MAX 0.31189 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16888.2 LDB: =============== DONE WITH MIGRATION ================ 16888.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42908000 189.389 174.716 -506.717 174.716 -206.137 -63.0529 -506.717 -63.0529 -215.816 GPRESSURE: 42908000 148.418 41.4944 -434.109 142.009 -172.442 -51.5041 -635.618 -134.544 -181.79 PRESSAVG: 42908000 -14.4934 33.327 -8.85171 33.327 36.9954 -57.9798 -8.85171 -57.9798 7.07938 GPRESSAVG: 42908000 -15.3328 34.9609 -7.99692 34.2493 38.0491 -58.5747 -8.06214 -57.6626 9.04162 TIMING: 42908000 CPU: 16889.8, 0.00843896/step Wall: 16889.8, 0.00843896/step, 16.6247 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42908000 1867.6233 10608.0927 6831.6876 81.7850 -67796.2400 -563.7392 0.0000 0.0000 22052.0689 -26918.7218 311.6289 -48970.7906 -26748.8257 310.0353 -77.5216 -68.6044 310369.8368 9.8605 10.5860 PRESSURE: 42908500 52.1853 96.0167 -541.333 96.0167 287.763 -85.9485 -541.333 -85.9485 -435.377 GPRESSURE: 42908500 244.403 11.6468 -566.515 -18.6662 74.4769 -203.454 -224.113 -175.699 -413.655 PRESSAVG: 42908500 23.7427 57.1583 -16.5617 57.1583 9.77924 73.3755 -16.5617 73.3755 25.7347 GPRESSAVG: 42908500 24.0015 56.4628 -16.6077 57.3944 7.77036 73.3573 -14.8075 72.9095 26.2574 TIMING: 42908500 CPU: 16894, 0.00839056/step Wall: 16894, 0.00839056/step, 16.5282 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42908500 1919.3001 10440.9128 6866.5924 75.3543 -67882.6975 -606.8184 0.0000 0.0000 22248.6861 -26938.6702 314.4074 -49187.3563 -26768.4379 311.6596 -31.8096 -31.5918 310874.7318 19.7522 19.3431 PRESSURE: 42909000 -193.546 -198.088 147.997 -198.088 -117.8 66.1796 147.997 66.1796 -548.974 GPRESSURE: 42909000 -171.5 -265.649 42.6799 56.2176 -131.869 16.0812 144.099 208.454 -444.461 PRESSAVG: 42909000 23.2311 60.1332 88.7034 60.1332 5.6586 7.98875 88.7034 7.98875 -9.85882 GPRESSAVG: 42909000 22.1003 59.1858 90.8728 63.2443 6.11645 8.83212 85.9312 8.73872 -12.1789 TIMING: 42909000 CPU: 16898.2, 0.00838084/step Wall: 16898.2, 0.00838084/step, 16.5079 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42909000 1856.5843 10352.1419 6931.2129 69.7896 -67613.7208 -629.4039 0.0000 0.0000 21943.8964 -27089.4997 310.1003 -49033.3961 -26917.1792 311.3402 -286.7734 -249.2766 311769.4949 6.3436 5.3460 LDB: ============= START OF LOAD BALANCING ============== 16901.3 LDB: ============== END OF LOAD BALANCING =============== 16901.3 LDB: =============== DONE WITH MIGRATION ================ 16901.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16901.6 LDB: Largest compute 952 load 0.038208 is 12.9% of average load 0.295835 LDB: Average compute 0.010186 is 3.4% of average load 0.295835 LDB: TIME 16901.6 LOAD: AVG 0.295835 MAX 0.314815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16901.6 LOAD: AVG 0.295835 MAX 0.314815 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16901.6 LOAD: AVG 0.295835 MAX 0.31168 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16901.6 LDB: =============== DONE WITH MIGRATION ================ 16901.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42909500 964.922 -161.675 12.3379 -161.675 -224.186 428.912 12.3379 428.912 -86.2056 GPRESSURE: 42909500 824.286 -96.9892 300.336 -208.837 -38.4668 391.075 -103.792 387.861 -50.7257 PRESSAVG: 42909500 45.2358 89.5827 21.4075 89.5827 13.5802 -65.0574 21.4075 -65.0574 4.46876 GPRESSAVG: 42909500 43.877 90.6892 20.3162 89.5224 12.6288 -65.003 23.7284 -64.7502 5.46135 TIMING: 42909500 CPU: 16902.4, 0.0084848/step Wall: 16902.4, 0.00848479/step, 16.7115 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42909500 1876.6932 10285.6983 6875.4375 85.7571 -68430.9956 -206.3016 0.0000 0.0000 21829.2866 -27684.4245 308.4807 -49513.7110 -27519.0267 308.8165 218.1766 245.0312 310518.3224 21.0949 20.6557 PRESSURE: 42910000 129.934 37.7258 -44.866 37.7258 349.366 -5.54966 -44.866 -5.54966 763.547 GPRESSURE: 42910000 172.545 172.85 147.23 -177.931 452.148 34.0562 -55.989 91.9106 649.61 PRESSAVG: 42910000 12.9572 85.264 -1.49404 85.264 -10.183 77.552 -1.49404 77.552 5.56244 GPRESSAVG: 42910000 14.0738 87.8613 -2.20086 86.0594 -10.9692 77.531 -1.22841 77.8919 4.7441 TIMING: 42910000 CPU: 16906.6, 0.00840954/step Wall: 16906.6, 0.00840954/step, 16.5621 hours remaining, 3839.140625 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: 42910000 1825.7475 10286.7513 6837.2020 87.5108 -67822.0278 -571.4542 0.0000 0.0000 21985.4039 -27370.8664 310.6868 -49356.2704 -27194.3147 308.7658 414.2825 424.7676 310489.4207 2.7789 2.6162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42910000 WRITING COORDINATES TO DCD FILE AT STEP 42910000 WRITING COORDINATES TO RESTART FILE AT STEP 42910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42910500 87.088 -124.157 -13.6022 -124.157 -54.1701 -63.2488 -13.6022 -63.2488 -413.5 GPRESSURE: 42910500 69.6502 -228.101 101.695 -12.7617 79.0904 -32.5848 36.9998 -128.069 -397.402 PRESSAVG: 42910500 19.3268 -29.9806 43.3217 -29.9806 -4.56757 52.9046 43.3217 52.9046 27.1158 GPRESSAVG: 42910500 19.9108 -29.9367 43.0693 -30.5463 -4.27391 52.8886 43.7122 51.967 28.6593 TIMING: 42910500 CPU: 16910.9, 0.00845116/step Wall: 16910.9, 0.00845116/step, 16.6429 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42910500 1845.1467 10295.7363 6823.0445 102.9572 -67778.1573 -571.9025 0.0000 0.0000 22071.2826 -27211.8925 311.9004 -49283.1751 -27024.1399 309.8911 -126.8608 -82.8871 310729.3980 13.9583 14.7654 LDB: ============= START OF LOAD BALANCING ============== 16914.8 LDB: ============== END OF LOAD BALANCING =============== 16914.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16914.8 LDB: ============= START OF LOAD BALANCING ============== 16915.2 LDB: Largest compute 952 load 0.038758 is 13.0% of average load 0.297318 LDB: Average compute 0.010219 is 3.4% of average load 0.297318 LDB: TIME 16915.2 LOAD: AVG 0.297318 MAX 0.321889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16915.2 LOAD: AVG 0.297318 MAX 0.321889 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16915.2 LOAD: AVG 0.297318 MAX 0.313428 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16915.2 LDB: =============== DONE WITH MIGRATION ================ 16915.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42911000 197.283 -200.836 54.972 -200.836 387.456 -205.764 54.972 -205.764 21.6372 GPRESSURE: 42911000 159.225 -204.295 13.7959 -194.41 515.155 -474.851 77.1277 -242.309 -22.1903 PRESSAVG: 42911000 -15.6162 -19.6754 7.55287 -19.6754 49.6553 -2.87673 7.55287 -2.87673 12.0372 GPRESSAVG: 42911000 -13.2631 -21.3038 6.53085 -19.6727 50.4458 -2.33764 8.93173 -2.30414 11.5103 TIMING: 42911000 CPU: 16915.1, 0.00846685/step Wall: 16915.1, 0.00846685/step, 16.6726 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42911000 1890.5335 10365.6182 6803.8836 84.2376 -67773.9227 -524.7776 0.0000 0.0000 22032.5768 -27121.8505 311.3535 -49154.4273 -26952.7683 310.4647 202.1255 217.3966 311915.3502 15.3588 16.2310 PRESSURE: 42911500 -96.5658 -234.123 -239.63 -234.123 234.468 18.6252 -239.63 18.6252 -634.95 GPRESSURE: 42911500 -56.8861 -115.803 -326.829 -308.696 234.259 -44.1032 -276.974 116.632 -543.435 PRESSAVG: 42911500 -1.908 -7.70847 48.2691 -7.70847 67.3709 12.4793 48.2691 12.4793 0.164478 GPRESSAVG: 42911500 -1.03129 -10.5293 47.6965 -8.59431 67.7264 10.8235 47.5398 11.2956 -0.0917791 TIMING: 42911500 CPU: 16919.3, 0.00837213/step Wall: 16919.3, 0.00837213/step, 16.485 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42911500 1843.5631 10283.1211 6791.7272 79.7713 -67704.3133 -558.0440 0.0000 0.0000 21887.7930 -27376.3816 309.3075 -49264.1746 -27209.2670 310.0312 -165.6826 -122.0206 311291.9864 21.8758 22.2011 PRESSURE: 42912000 -223.519 32.0432 -95.864 32.0432 -623.743 -433.62 -95.864 -433.62 497.953 GPRESSURE: 42912000 -234.124 75.8957 -266.001 -12.7151 -468.276 -383.7 54.8288 -168.411 434.285 PRESSAVG: 42912000 -51.5052 -24.0634 19.6639 -24.0634 41.8075 17.71 19.6639 17.71 -11.509 GPRESSAVG: 42912000 -51.0925 -21.9037 21.84 -25.3075 41.2603 15.3704 20.1045 18.7807 -10.7646 TIMING: 42912000 CPU: 16923.5, 0.00837269/step Wall: 16923.5, 0.00837269/step, 16.4849 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42912000 1898.7169 10215.2055 6865.8158 95.8411 -68025.8652 -436.9081 0.0000 0.0000 21936.1364 -27451.0576 309.9906 -49387.1940 -27278.5297 309.1306 -116.4362 -89.3719 309915.4341 -7.0689 -6.8656 LDB: ============= START OF LOAD BALANCING ============== 16928.2 LDB: ============== END OF LOAD BALANCING =============== 16928.2 LDB: =============== DONE WITH MIGRATION ================ 16928.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16928.6 LDB: Largest compute 3248 load 0.037162 is 12.6% of average load 0.295915 LDB: Average compute 0.010178 is 3.4% of average load 0.295915 LDB: TIME 16928.6 LOAD: AVG 0.295915 MAX 0.325297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16928.6 LOAD: AVG 0.295915 MAX 0.325297 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16928.6 LOAD: AVG 0.295915 MAX 0.311806 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16928.6 LDB: =============== DONE WITH MIGRATION ================ 16928.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42912500 -703.318 143.713 277.324 143.713 -509.007 -205.231 277.324 -205.231 -43.8158 GPRESSURE: 42912500 -683.505 125.859 466.561 -20.9932 -433.351 -365.179 324.428 -166.655 -102.013 PRESSAVG: 42912500 48.7047 52.6781 -22.6342 52.6781 10.4638 5.7912 -22.6342 5.7912 -9.96765 GPRESSAVG: 42912500 47.1939 52.9749 -22.6964 51.6122 10.4427 5.53826 -22.7776 5.68454 -8.80336 TIMING: 42912500 CPU: 16927.7, 0.00846/step Wall: 16927.7, 0.00846/step, 16.6556 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42912500 1876.9017 10143.1431 6873.6583 79.7614 -67611.9985 -708.0051 0.0000 0.0000 21848.6645 -27497.8746 308.7545 -49346.5392 -27319.8045 309.0486 -418.7136 -406.2897 310510.3298 16.4003 16.2778 PRESSURE: 42913000 -300.168 -94.4625 102.779 -94.4625 380.953 -135.985 102.779 -135.985 -121.843 GPRESSURE: 42913000 -144.422 -96.2065 376.816 -6.15717 348.541 -150.111 119.213 -52.479 -211.839 PRESSAVG: 42913000 4.46668 -18.3477 37.2697 -18.3477 6.49674 -8.45057 37.2697 -8.45057 9.79134 GPRESSAVG: 42913000 4.30033 -20.2181 37.7026 -17.1631 5.17402 -8.27744 37.9181 -8.44893 9.12893 TIMING: 42913000 CPU: 16931.9, 0.00838751/step Wall: 16931.9, 0.00838751/step, 16.5118 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42913000 1952.4050 10422.4239 6821.1623 78.8807 -68021.7685 -454.0926 0.0000 0.0000 21792.9848 -27408.0044 307.9677 -49200.9892 -27243.0351 309.4584 -13.6860 -2.5730 311405.0240 6.9183 6.2011 PRESSURE: 42913500 -247.877 169.112 -63.3504 169.112 -414.66 249.995 -63.3504 249.995 -474.415 GPRESSURE: 42913500 -293.009 304.362 -29.2029 99.4349 -393.957 322.906 -268.892 279.573 -406.853 PRESSAVG: 42913500 -24.6638 3.63908 -48.6547 3.63908 -33.17 20.5815 -48.6547 20.5815 14.9589 GPRESSAVG: 42913500 -23.7198 5.6846 -50.5263 4.65443 -35.5755 20.8744 -49.4592 20.3237 15.257 TIMING: 42913500 CPU: 16936.1, 0.00836209/step Wall: 16936.1, 0.00836208/step, 16.4605 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42913500 1892.6819 10360.3424 6796.1165 85.8735 -67788.9999 -682.2480 0.0000 0.0000 22000.1303 -27336.1033 310.8950 -49336.2336 -27159.9657 310.0169 -378.9843 -364.6060 311803.1525 -14.2916 -14.6794 LDB: ============= START OF LOAD BALANCING ============== 16941.7 LDB: ============== END OF LOAD BALANCING =============== 16941.7 LDB: =============== DONE WITH MIGRATION ================ 16941.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16942 LDB: Largest compute 952 load 0.037819 is 12.8% of average load 0.296302 LDB: Average compute 0.010204 is 3.4% of average load 0.296302 LDB: TIME 16942 LOAD: AVG 0.296302 MAX 0.330589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16942.1 LOAD: AVG 0.296302 MAX 0.330589 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16942.1 LOAD: AVG 0.296302 MAX 0.312438 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16942.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16942.1 PRESSURE: 42914000 -57.6992 93.0377 -205.586 93.0377 -238.136 -198.546 -205.586 -198.546 309.087 GPRESSURE: 42914000 -36.2542 -18.9925 -183.794 50.6982 -336.617 -358.528 68.6159 -54.5131 366.225 PRESSAVG: 42914000 41.2022 34.3939 -59.6301 34.3939 20.9163 -44.0167 -59.6301 -44.0167 19.1231 GPRESSAVG: 42914000 39.8848 33.5527 -58.7066 36.623 21.4965 -43.749 -60.581 -44.1215 20.0178 TIMING: 42914000 CPU: 16940.3, 0.00850302/step Wall: 16940.3, 0.00850303/step, 16.7368 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42914000 1860.7296 10453.2828 6834.4024 84.7656 -67887.5796 -578.9011 0.0000 0.0000 21967.7440 -27265.5563 310.4373 -49233.3003 -27098.6712 310.0377 4.4174 -2.2155 310701.9161 27.0805 27.1330 PRESSURE: 42914500 -852.016 83.5682 -110.668 83.5682 -127.609 132.976 -110.668 132.976 -211.804 GPRESSURE: 42914500 -790.803 96.8378 -409.853 88.137 -219.631 41.1183 -102.932 96.8852 -145.115 PRESSAVG: 42914500 -2.91343 -45.2668 -18.6474 -45.2668 -10.8852 -13.6675 -18.6474 -13.6675 39.6259 GPRESSAVG: 42914500 -1.42701 -43.8586 -17.5564 -46.3607 -11.4969 -14.6134 -20.3342 -12.9813 39.7043 TIMING: 42914500 CPU: 16944.6, 0.0084696/step Wall: 16944.6, 0.0084696/step, 16.6698 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42914500 1917.1661 10241.5460 6811.8880 94.9002 -67902.7105 -653.8261 0.0000 0.0000 21950.1119 -27540.9245 310.1881 -49491.0364 -27360.7104 309.9370 -397.1431 -385.1830 310722.6863 8.6091 8.9268 PRESSURE: 42915000 457.531 -138.573 367.359 -138.573 252.419 -110.546 367.359 -110.546 -129.758 GPRESSURE: 42915000 444.701 89.3869 228.542 -235.076 243.299 -102.091 515.964 -200.081 -147 PRESSAVG: 42915000 -27.2549 -15.4266 39.8364 -15.4266 61.6491 -1.57495 39.8364 -1.57495 -7.49483 GPRESSAVG: 42915000 -27.9941 -15.1957 37.9226 -15.522 61.3389 -2.76378 41.9284 -0.86271 -6.90829 TIMING: 42915000 CPU: 16948.8, 0.00840973/step Wall: 16948.8, 0.00840973/step, 16.5508 hours remaining, 3839.140625 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: 42915000 1856.2485 10411.8476 6821.3509 89.8648 -68031.8851 -491.7462 0.0000 0.0000 21853.2200 -27491.0996 308.8189 -49344.3195 -27314.7645 309.2382 193.3976 180.3332 310206.5775 8.9665 8.8122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42915000 WRITING COORDINATES TO DCD FILE AT STEP 42915000 WRITING COORDINATES TO RESTART FILE AT STEP 42915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42915500 -134.374 201.118 -110.676 201.118 551.629 9.48208 -110.676 9.48208 235.343 GPRESSURE: 42915500 -85.5818 37.2167 -138.147 62.7603 653.368 -36.2538 46.7671 101.685 218.447 PRESSAVG: 42915500 10.3369 3.07455 28.8763 3.07455 -8.80754 -21.9511 28.8763 -21.9511 -9.70863 GPRESSAVG: 42915500 9.54706 0.219748 28.9064 3.29333 -10.3922 -21.6428 30.1621 -22.6152 -10.4316 TIMING: 42915500 CPU: 16953, 0.00852102/step Wall: 16953, 0.00852102/step, 16.7687 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42915500 1856.0007 10433.8717 6818.2039 99.0299 -67980.2078 -642.0406 0.0000 0.0000 22078.4735 -27336.6687 312.0021 -49415.1422 -27159.5326 310.8655 217.5330 262.0777 309593.3298 -2.7264 -3.7589 LDB: ============= START OF LOAD BALANCING ============== 16955.3 LDB: ============== END OF LOAD BALANCING =============== 16955.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16955.3 LDB: ============= START OF LOAD BALANCING ============== 16955.6 LDB: Largest compute 143 load 0.037647 is 12.7% of average load 0.297461 LDB: Average compute 0.010233 is 3.4% of average load 0.297461 LDB: TIME 16955.6 LOAD: AVG 0.297461 MAX 0.318506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16955.6 LOAD: AVG 0.297461 MAX 0.318506 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16955.6 LOAD: AVG 0.297461 MAX 0.313681 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16955.6 LDB: =============== DONE WITH MIGRATION ================ 16955.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42916000 -7.6017 -45.0694 -454.564 -45.0694 368.414 -22.8025 -454.564 -22.8025 -263.518 GPRESSURE: 42916000 130.612 42.7334 -394.329 15.6982 286.758 36.9511 -312.928 169.064 -228.573 PRESSAVG: 42916000 17.4745 -5.85013 -21.3465 -5.85013 -8.27855 7.67443 -21.3465 7.67443 -8.65804 GPRESSAVG: 42916000 18.5019 -4.93811 -19.2837 -3.32145 -8.32223 7.64929 -21.0951 8.71014 -9.70527 TIMING: 42916000 CPU: 16957.3, 0.00843662/step Wall: 16957.3, 0.00843662/step, 16.6014 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42916000 1863.7031 10357.1613 6816.8418 83.2479 -67930.1306 -643.5681 0.0000 0.0000 22096.4675 -27356.2772 312.2563 -49452.7447 -27182.9906 310.1429 32.4316 62.9324 310860.5771 0.1793 0.1581 PRESSURE: 42916500 -536.969 -96.9657 -44.0497 -96.9657 -489.35 60.0705 -44.0497 60.0705 -208.036 GPRESSURE: 42916500 -610.506 -82.9061 -108.767 -48.9083 -213.209 -12.7998 98.1308 -98.2725 -365.526 PRESSAVG: 42916500 -23.6788 -9.11286 3.49593 -9.11286 35.5327 14.7601 3.49593 14.7601 11.5542 GPRESSAVG: 42916500 -25.5092 -10.2393 2.48884 -8.94784 36.8188 12.8682 3.66162 16.1083 12.8975 TIMING: 42916500 CPU: 16961.4, 0.00838225/step Wall: 16961.4, 0.00838225/step, 16.4932 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42916500 1889.5664 10474.1029 6817.1314 75.8536 -67644.7483 -780.7702 0.0000 0.0000 21837.4207 -27331.4435 308.5956 -49168.8642 -27158.5663 310.0489 -411.4515 -396.4138 311031.9910 7.8027 8.0690 PRESSURE: 42917000 -17.9133 -103.188 -108.92 -103.188 73.2304 187.779 -108.92 187.779 234.552 GPRESSURE: 42917000 -8.1751 -8.63567 1.22503 -145.609 96.251 4.03961 -115.046 311.427 293.766 PRESSAVG: 42917000 -8.78064 -33.914 -37.3901 -33.914 16.0742 1.38355 -37.3901 1.38355 4.86795 GPRESSAVG: 42917000 -7.82961 -31.512 -36.3812 -36.2391 17.6011 -0.306245 -35.9688 -0.294003 4.5927 TIMING: 42917000 CPU: 16965.6, 0.00840287/step Wall: 16965.6, 0.00840288/step, 16.5327 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42917000 1812.3799 10375.1676 6847.2772 82.9038 -67802.0234 -626.7925 0.0000 0.0000 21974.0667 -27337.0208 310.5266 -49311.0875 -27161.3457 310.0001 96.6231 127.2806 310664.9075 4.0538 4.7881 LDB: ============= START OF LOAD BALANCING ============== 16968.7 LDB: ============== END OF LOAD BALANCING =============== 16968.7 LDB: =============== DONE WITH MIGRATION ================ 16968.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16969.1 LDB: Largest compute 3186 load 0.037699 is 12.7% of average load 0.296570 LDB: Average compute 0.010225 is 3.4% of average load 0.296570 LDB: TIME 16969.1 LOAD: AVG 0.29657 MAX 0.320028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16969.1 LOAD: AVG 0.29657 MAX 0.320028 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16969.1 LOAD: AVG 0.29657 MAX 0.312662 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16969.1 LDB: =============== DONE WITH MIGRATION ================ 16969.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42917500 -114.734 -208.35 -196.167 -208.35 -752.533 380.572 -196.167 380.572 -164.515 GPRESSURE: 42917500 -251.244 -346.276 -203.861 -187.573 -749.038 513.247 11.8695 288.749 -84.455 PRESSAVG: 42917500 63.5937 10.7868 -22.5453 10.7868 -56.5971 10.3244 -22.5453 10.3244 16.9587 GPRESSAVG: 42917500 61.0526 14.4906 -23.271 11.4653 -56.4898 13.6947 -21.5959 10.5912 18.6319 TIMING: 42917500 CPU: 16969.9, 0.00842654/step Wall: 16969.9, 0.00842654/step, 16.578 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42917500 1870.6998 10369.3198 6873.9213 96.7907 -67594.6465 -682.5776 0.0000 0.0000 21903.9593 -27162.5332 309.5359 -49066.4925 -26995.5812 310.6700 -343.9272 -361.5790 312380.0134 7.9851 7.7316 PRESSURE: 42918000 278.366 499.114 -175.199 499.114 464.497 -37.0588 -175.199 -37.0588 -59.1012 GPRESSURE: 42918000 269.474 297.13 43.5995 332.391 402.674 -265.423 -82.1194 90.5613 20.5851 PRESSAVG: 42918000 7.42117 28.2622 -1.74698 28.2622 45.1117 -10.816 -1.74698 -10.816 -19.0077 GPRESSAVG: 42918000 7.82955 27.5627 -1.09492 28.2377 44.7894 -12.1332 -2.00165 -11.0414 -20.3834 TIMING: 42918000 CPU: 16974, 0.00835315/step Wall: 16974, 0.00835315/step, 16.4325 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42918000 1935.5459 10341.7418 6833.9169 90.1712 -67582.0587 -727.7318 0.0000 0.0000 21765.8358 -27342.5788 307.5840 -49108.4146 -27177.0106 310.3433 227.9207 230.9112 310791.4863 11.1751 10.7452 PRESSURE: 42918500 54.7805 -150.124 120.128 -150.124 -240.578 218.949 120.128 218.949 111.169 GPRESSURE: 42918500 81.8517 66.6351 38.1273 -287.299 -97.0826 187.193 20.1142 277.886 22.5683 PRESSAVG: 42918500 -35.4949 28.5287 -59.5067 28.5287 2.15703 -5.59163 -59.5067 -5.59163 18.5376 GPRESSAVG: 42918500 -35.655 27.9332 -57.685 29.5848 2.46869 -5.07697 -58.7566 -6.16266 18.1864 TIMING: 42918500 CPU: 16978.2, 0.00839474/step Wall: 16978.2, 0.00839474/step, 16.5132 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42918500 1868.7104 10326.2397 6812.5538 89.4549 -67818.2742 -549.5087 0.0000 0.0000 21716.4015 -27554.4227 306.8854 -49270.8242 -27386.8013 309.0901 -24.8764 2.4458 310647.5484 -4.9335 -5.0000 LDB: ============= START OF LOAD BALANCING ============== 16982.1 LDB: ============== END OF LOAD BALANCING =============== 16982.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16982.2 LDB: ============= START OF LOAD BALANCING ============== 16982.5 LDB: Largest compute 128 load 0.038596 is 13.0% of average load 0.296259 LDB: Average compute 0.010199 is 3.4% of average load 0.296259 LDB: TIME 16982.5 LOAD: AVG 0.296259 MAX 0.324694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16982.5 LOAD: AVG 0.296259 MAX 0.324694 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16982.5 LOAD: AVG 0.296259 MAX 0.312406 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16982.5 LDB: =============== DONE WITH MIGRATION ================ 16982.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42919000 418.549 179.36 201.481 179.36 117.181 -130.171 201.481 -130.171 399.896 GPRESSURE: 42919000 228.932 370.53 398.061 141.994 341.75 -113.683 57.7334 -206.557 357.47 PRESSAVG: 42919000 -81.0345 -10.6725 -19.0935 -10.6725 36.294 13.7669 -19.0935 13.7669 -2.02036 GPRESSAVG: 42919000 -81.6918 -13.0963 -19.6594 -7.86346 36.4741 13.4735 -20.0223 14.9945 0.0180096 TIMING: 42919000 CPU: 16982.4, 0.00842613/step Wall: 16982.4, 0.00842613/step, 16.5737 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42919000 1835.8441 10366.2349 6813.9466 84.8555 -68235.0227 -481.3059 0.0000 0.0000 21831.2146 -27784.2329 308.5079 -49615.4474 -27612.2545 308.6292 311.8755 309.3840 310820.1342 -15.5870 -15.0665 PRESSURE: 42919500 150.583 238.32 42.0085 238.32 261.148 283.474 42.0085 283.474 43.0401 GPRESSURE: 42919500 210.087 189.716 35.8099 165.142 224.014 131.156 59.2555 171.19 120.789 PRESSAVG: 42919500 -28.406 16.8582 12.27 16.8582 -6.68572 19.8029 12.27 19.8029 -38.8017 GPRESSAVG: 42919500 -28.3509 17.7035 13.749 17.2788 -5.85476 21.1888 14.2164 18.4648 -38.1702 TIMING: 42919500 CPU: 16986.6, 0.00838901/step Wall: 16986.6, 0.00838901/step, 16.4996 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42919500 1933.7620 10316.5192 6837.5925 72.5005 -67858.1191 -622.3918 0.0000 0.0000 21752.8982 -27567.2386 307.4012 -49320.1368 -27396.0763 307.7203 151.5903 184.9635 310738.3194 -24.6311 -24.1253 PRESSURE: 42920000 58.5399 -148.942 31.3818 -148.942 27.6751 -74.5627 31.3818 -74.5627 -288.298 GPRESSURE: 42920000 76.9091 -62.1001 -94.5829 -80.1586 28.3121 -8.96415 114.246 -169.488 -280.919 PRESSAVG: 42920000 28.6767 -37.2919 21.3386 -37.2919 13.6953 0.464543 21.3386 0.464543 41.9559 GPRESSAVG: 42920000 29.4815 -38.7129 21.4556 -37.1157 12.302 -0.481452 22.262 -1.50514 42.5307 TIMING: 42920000 CPU: 16990.9, 0.0084247/step Wall: 16990.9, 0.0084247/step, 16.5686 hours remaining, 3839.140625 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: 42920000 1816.1185 10466.5518 6861.3053 84.7470 -67834.1133 -619.1059 0.0000 0.0000 21949.7932 -27274.7035 310.1836 -49224.4967 -27108.1496 309.0640 -67.3611 -58.5661 310069.9339 28.1093 28.1047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42920000 WRITING COORDINATES TO DCD FILE AT STEP 42920000 WRITING COORDINATES TO RESTART FILE AT STEP 42920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16995.6 LDB: ============== END OF LOAD BALANCING =============== 16995.6 LDB: =============== DONE WITH MIGRATION ================ 16995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16995.9 LDB: Largest compute 130 load 0.040089 is 13.5% of average load 0.296893 LDB: Average compute 0.010182 is 3.4% of average load 0.296893 LDB: TIME 16995.9 LOAD: AVG 0.296893 MAX 0.329049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 16996 LOAD: AVG 0.296893 MAX 0.329049 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 16996 LOAD: AVG 0.296893 MAX 0.31311 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 16996 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16996 PRESSURE: 42920500 247.6 -238.58 -194.068 -238.58 219.163 -157.785 -194.068 -157.785 308.464 GPRESSURE: 42920500 325.488 -131.786 -205.605 -309.436 326.259 -218.982 -218.063 -146.079 288.421 PRESSAVG: 42920500 47.2648 -13.5447 -13.768 -13.5447 15.8095 4.1657 -13.768 4.1657 -7.18951 GPRESSAVG: 42920500 45.3622 -12.4832 -15.6843 -17.7172 15.5873 2.67325 -13.5159 4.05652 -6.54528 TIMING: 42920500 CPU: 16995.1, 0.00841068/step Wall: 16995.1, 0.00841068/step, 16.5398 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42920500 1889.1250 10284.9069 6803.2245 79.5828 -67482.2361 -754.7892 0.0000 0.0000 22023.2868 -27156.8992 311.2222 -49180.1860 -26990.3857 310.0758 258.4092 313.3891 310006.2298 18.6283 18.1347 PRESSURE: 42921000 308.824 -242.591 66.3835 -242.591 -543.067 63.4198 66.3835 63.4198 359.177 GPRESSURE: 42921000 300.343 -355.515 51.3328 -301.652 -464.233 -21.8616 60.1085 -85.2506 345.163 PRESSAVG: 42921000 34.5427 27.925 37.0808 27.925 -45.7379 33.7947 37.0808 33.7947 29.1473 GPRESSAVG: 42921000 34.3245 26.6618 36.4637 28.7664 -44.6979 31.6394 37.2998 35.6661 28.3886 TIMING: 42921000 CPU: 16999.3, 0.00841519/step Wall: 16999.3, 0.00841519/step, 16.5475 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42921000 1848.0345 10340.3539 6901.1022 83.1128 -67633.0214 -639.3902 0.0000 0.0000 22089.1020 -27010.7063 312.1523 -49099.8083 -26832.2629 311.2073 41.6448 60.4245 311141.4264 5.9841 6.0051 PRESSURE: 42921500 81.9932 547.298 -81.0098 547.298 -485.992 63.0965 -81.0098 63.0965 59.9587 GPRESSURE: 42921500 -81.3803 264.208 106.055 460.879 -437.521 86.7765 -103.688 -55.5632 190.134 PRESSAVG: 42921500 35.3596 -24.9963 -0.231606 -24.9963 -44.6469 -10.866 -0.231606 -10.866 -23.9402 GPRESSAVG: 42921500 35.0449 -22.3344 -2.00111 -22.7488 -45.7811 -9.12301 -0.263032 -12.0453 -22.2134 TIMING: 42921500 CPU: 17003.5, 0.00837624/step Wall: 17003.5, 0.00837624/step, 16.4698 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42921500 1886.6091 10433.6335 6895.4001 80.8881 -67777.6009 -645.0839 0.0000 0.0000 21999.5475 -27126.6066 310.8867 -49126.1541 -26958.5691 311.3421 -114.6799 -109.5890 311794.2741 -11.0758 -10.9832 LDB: ============= START OF LOAD BALANCING ============== 17009.1 LDB: ============== END OF LOAD BALANCING =============== 17009.1 LDB: =============== DONE WITH MIGRATION ================ 17009.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17009.4 LDB: Largest compute 144 load 0.037198 is 12.6% of average load 0.296124 LDB: Average compute 0.010197 is 3.4% of average load 0.296124 LDB: TIME 17009.4 LOAD: AVG 0.296124 MAX 0.320098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17009.4 LOAD: AVG 0.296124 MAX 0.320098 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17009.4 LOAD: AVG 0.296124 MAX 0.311987 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17009.4 LDB: =============== DONE WITH MIGRATION ================ 17009.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42922000 -46.3417 149.353 -224.977 149.353 412.562 -343.223 -224.977 -343.223 313.53 GPRESSURE: 42922000 68.918 154.514 -342.321 154.08 374.71 -243.716 -177.233 -253.669 278.56 PRESSAVG: 42922000 23.7384 -25.5073 -28.1403 -25.5073 -31.1864 -42.0017 -28.1403 -42.0017 2.04547 GPRESSAVG: 42922000 24.2529 -26.9659 -28.197 -24.633 -30.8783 -42.5389 -30.0633 -45.4056 1.50907 TIMING: 42922000 CPU: 17007.7, 0.00843927/step Wall: 17007.7, 0.00843927/step, 16.5925 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42922000 1887.0391 10335.4528 6815.4485 82.6521 -67916.8842 -544.6468 0.0000 0.0000 22082.9586 -27257.9799 312.0654 -49340.9385 -27075.3110 310.2424 226.5835 240.7293 311089.0021 -1.8009 -1.7055 PRESSURE: 42922500 546.99 -52.6483 -30.7243 -52.6483 381.354 113.833 -30.7243 113.833 378.109 GPRESSURE: 42922500 687.472 99.4445 -107.485 104.06 455.874 80.1357 28.8078 -96.1976 245.775 PRESSAVG: 42922500 52.0953 -13.8604 3.31262 -13.8604 -52.2036 -25.362 3.31262 -25.362 2.94505 GPRESSAVG: 42922500 52.742 -11.9994 5.07364 -13.0147 -53.8026 -26.339 3.70055 -24.9275 6.61279 TIMING: 42922500 CPU: 17011.9, 0.00838981/step Wall: 17011.9, 0.00838981/step, 16.4941 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42922500 1902.6840 10289.9657 6854.7337 93.2686 -67920.8349 -443.4325 0.0000 0.0000 21966.7020 -27256.9133 310.4226 -49223.6154 -27094.8914 310.5079 435.4843 463.0407 311459.2824 0.9456 1.8507 PRESSURE: 42923000 -372.221 12.5813 -103.956 12.5813 -95.2688 17.2586 -103.956 17.2586 452.017 GPRESSURE: 42923000 -259.715 147.232 -261.655 131.685 -68.0248 12.1279 -96.7674 134.574 323.196 PRESSAVG: 42923000 -46.2967 22.5308 45.076 22.5308 42.0971 -12.4456 45.076 -12.4456 -10.5012 GPRESSAVG: 42923000 -45.9253 22.7369 44.3939 22.2702 43.8256 -13.0266 44.7489 -12.5258 -10.6377 TIMING: 42923000 CPU: 17016.1, 0.0084188/step Wall: 17016.1, 0.0084188/step, 16.5499 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42923000 1847.9077 10284.0193 6850.6432 85.1158 -67708.8195 -618.5216 0.0000 0.0000 21861.5658 -27398.0894 308.9368 -49259.6551 -27234.7311 309.1584 -5.1578 -1.5146 310941.3850 -4.9003 -4.2458 PRESSURE: 42923500 -648.84 201.348 120.094 201.348 587.569 -167.474 120.094 -167.474 488.68 GPRESSURE: 42923500 -572.955 287.707 29.643 318.789 556.515 -95.1269 158.377 -72.0584 480.624 PRESSAVG: 42923500 -15.4587 38.5069 -34.5361 38.5069 23.6004 51.9346 -34.5361 51.9346 24.7408 GPRESSAVG: 42923500 -17.3551 38.5536 -36.4306 40.0089 23.7345 52.8601 -32.9226 52.6095 26.5512 TIMING: 42923500 CPU: 17020.3, 0.00848828/step Wall: 17020.3, 0.00848828/step, 16.6854 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42923500 1875.4248 10309.5757 6853.5187 68.5665 -67736.3581 -595.0686 0.0000 0.0000 21947.8075 -27276.5335 310.1556 -49224.3410 -27105.3588 309.4654 142.4694 154.7280 310339.2938 10.9608 10.9769 LDB: ============= START OF LOAD BALANCING ============== 17022.6 LDB: ============== END OF LOAD BALANCING =============== 17022.6 LDB: =============== DONE WITH MIGRATION ================ 17022.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17022.9 LDB: Largest compute 2937 load 0.037187 is 12.5% of average load 0.296806 LDB: Average compute 0.010225 is 3.4% of average load 0.296806 LDB: TIME 17022.9 LOAD: AVG 0.296806 MAX 0.319253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17022.9 LOAD: AVG 0.296806 MAX 0.319253 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17022.9 LOAD: AVG 0.296806 MAX 0.312695 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17022.9 LDB: =============== DONE WITH MIGRATION ================ 17022.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42924000 353.45 56.9391 81.19 56.9391 913.861 161.021 81.19 161.021 428.716 GPRESSURE: 42924000 427.537 100.225 59.1467 9.23434 875.07 195.079 -49.8546 193.247 427.64 PRESSAVG: 42924000 36.2619 57.0606 -7.16091 57.0606 -48.8067 27.4819 -7.16091 27.4819 3.99403 GPRESSAVG: 42924000 36.179 54.3867 -4.71305 57.625 -49.9917 26.7181 -10.1152 26.4264 3.36771 TIMING: 42924000 CPU: 17024.5, 0.00845154/step Wall: 17024.5, 0.00845154/step, 16.612 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42924000 1887.7144 10379.0878 6867.4189 77.7642 -67837.2971 -630.8472 0.0000 0.0000 21977.2754 -27278.8835 310.5720 -49256.1589 -27113.1268 310.4081 565.3422 576.7489 308590.9880 -2.8503 -3.4817 PRESSURE: 42924500 -109.934 -194.187 182.22 -194.187 -518.659 189.14 182.22 189.14 -322.82 GPRESSURE: 42924500 -165.103 -61.0439 468.788 -198.355 -444.017 83.0397 -140.806 114.271 -316.278 PRESSAVG: 42924500 34.6671 -6.66375 -68.848 -6.66375 83.0621 -1.08091 -68.848 -1.08091 43.8089 GPRESSAVG: 42924500 34.7618 -6.49183 -69.4495 -4.15856 84.2608 -0.590943 -66.6771 -0.971848 43.0014 TIMING: 42924500 CPU: 17028.8, 0.00849362/step Wall: 17028.8, 0.00849362/step, 16.6935 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42924500 1852.9421 10389.0054 6882.7105 74.8284 -67779.6254 -725.1438 0.0000 0.0000 21924.1638 -27381.1189 309.8214 -49305.2827 -27209.7361 310.1370 -317.1378 -308.4658 310763.4414 53.8460 54.0080 WRITING COORDINATES TO DCD FILE AT STEP 42925000 WRITING COORDINATES TO RESTART FILE AT STEP 42925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42925000 906.075 145.454 17.4155 145.454 221.336 -254.847 17.4155 -254.847 -73.882 GPRESSURE: 42925000 856.89 203.615 52.9542 140.932 350.19 -114.958 112.014 -227.46 -58.7435 PRESSAVG: 42925000 -50.6188 -4.41057 -58.6797 -4.41057 88.1479 -52.8703 -58.6797 -52.8703 31.364 GPRESSAVG: 42925000 -49.8957 -3.55058 -58.8255 -3.0917 84.9413 -54.1029 -58.875 -51.7511 31.8023 TIMING: 42925000 CPU: 17033.1, 0.00855334/step Wall: 17033.1, 0.00855334/step, 16.8097 hours remaining, 3839.140625 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: 42925000 1941.9725 10463.1437 6908.1375 89.1037 -67795.7282 -490.4204 0.0000 0.0000 21948.0583 -26935.7329 310.1591 -48883.7912 -26768.9225 310.7115 351.1764 382.7788 310928.9585 22.9644 22.2827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42925000 LDB: ============= START OF LOAD BALANCING ============== 17036.2 LDB: ============== END OF LOAD BALANCING =============== 17036.2 LDB: =============== DONE WITH MIGRATION ================ 17036.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17036.5 LDB: Largest compute 754 load 0.037000 is 12.5% of average load 0.296418 LDB: Average compute 0.010205 is 3.4% of average load 0.296418 LDB: TIME 17036.5 LOAD: AVG 0.296418 MAX 0.320919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17036.5 LOAD: AVG 0.296418 MAX 0.320919 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17036.5 LOAD: AVG 0.296418 MAX 0.312242 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17036.5 LDB: =============== DONE WITH MIGRATION ================ 17036.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42925500 -160.216 33.8805 -360.574 33.8805 549.049 271.717 -360.574 271.717 267.311 GPRESSURE: 42925500 -179.412 47.4124 -464.043 -47.5994 653.751 447.954 -390.518 124.406 255.315 PRESSAVG: 42925500 56.4399 39.4449 -23.9452 39.4449 -2.6822 28.5979 -23.9452 28.5979 3.47421 GPRESSAVG: 42925500 55.6431 38.3524 -24.8844 39.5321 -2.33092 28.4137 -25.4772 27.381 4.88146 TIMING: 42925500 CPU: 17037.3, 0.0084849/step Wall: 17037.3, 0.0084849/step, 16.674 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42925500 1883.7735 10308.9575 6893.8737 80.6847 -67616.2716 -655.6921 0.0000 0.0000 21983.4242 -27121.2501 310.6589 -49104.6743 -26948.7442 311.7381 218.7146 243.2179 308729.2866 19.0773 19.3979 PRESSURE: 42926000 423.044 98.4526 -361.634 98.4526 -513.518 -42.206 -361.634 -42.206 -287.474 GPRESSURE: 42926000 280.225 103.241 -393.727 216.04 -341.531 26.798 -60.63 103.634 -216.686 PRESSAVG: 42926000 58.1474 29.4599 13.6241 29.4599 4.25577 101.58 13.6241 101.58 15.4068 GPRESSAVG: 42926000 56.2748 30.3385 13.5102 27.4514 8.15353 100.99 12.7924 102.531 17.0126 TIMING: 42926000 CPU: 17041.5, 0.00840672/step Wall: 17041.5, 0.00840672/step, 16.5192 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42926000 1862.8561 10350.5640 6853.1309 93.2540 -67703.6739 -695.4305 0.0000 0.0000 21842.5204 -27396.7791 308.6677 -49239.2995 -27224.0608 310.4480 -125.9823 -92.6639 310870.1056 25.9366 27.1470 PRESSURE: 42926500 -9.86059 67.9003 -221.15 67.9003 -25.6032 -6.22384 -221.15 -6.22384 -465.716 GPRESSURE: 42926500 88.6157 212.868 -314.409 81.4667 -7.94098 144.506 -311.112 211.179 -476.652 PRESSAVG: 42926500 45.1271 -26.0552 1.07139 -26.0552 -10.7919 39.0751 1.07139 39.0751 0.434514 GPRESSAVG: 42926500 47.3518 -25.4131 -1.21625 -27.1892 -11.4061 39.5851 -1.25964 36.7432 -0.163528 TIMING: 42926500 CPU: 17045.7, 0.00842579/step Wall: 17045.7, 0.00842579/step, 16.5555 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42926500 1890.5608 10321.8618 6876.5719 91.9716 -67855.2708 -613.3545 0.0000 0.0000 21905.2460 -27382.4132 309.5541 -49287.6592 -27205.3984 309.8359 -167.0600 -131.9923 309135.9379 11.5899 11.9274 LDB: ============= START OF LOAD BALANCING ============== 17049.7 LDB: ============== END OF LOAD BALANCING =============== 17049.7 LDB: =============== DONE WITH MIGRATION ================ 17049.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17050 LDB: Largest compute 138 load 0.038776 is 13.1% of average load 0.296363 LDB: Average compute 0.010213 is 3.4% of average load 0.296363 LDB: TIME 17050 LOAD: AVG 0.296363 MAX 0.320978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17050 LOAD: AVG 0.296363 MAX 0.320978 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17050 LOAD: AVG 0.296363 MAX 0.312495 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17050 LDB: =============== DONE WITH MIGRATION ================ 17050 Info: useSync: 1 useProxySync: 0 PRESSURE: 42927000 59.03 112.578 -165.894 112.578 -8.86857 32.9574 -165.894 32.9574 211.479 GPRESSURE: 42927000 27.3172 351.773 -188.418 147.183 41.4625 -56.317 -109.08 128.32 215.177 PRESSAVG: 42927000 -48.3221 5.32485 -9.00868 5.32485 52.906 28.6472 -9.00868 28.6472 1.35701 GPRESSAVG: 42927000 -48.6656 4.95456 -6.90417 3.79024 52.9662 28.6327 -9.48484 30.8431 1.19699 TIMING: 42927000 CPU: 17050, 0.00847191/step Wall: 17050, 0.00847191/step, 16.645 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42927000 1849.0835 10359.3318 6863.6294 91.7994 -67924.0925 -547.0498 0.0000 0.0000 21997.0265 -27310.2717 310.8511 -49307.2981 -27133.9829 309.4696 87.2136 94.6524 310866.2373 1.9803 1.8325 PRESSURE: 42927500 -37.3962 15.1645 -243.318 15.1645 81.7134 42.2528 -243.318 42.2528 -546.092 GPRESSURE: 42927500 -7.68858 -34.7944 -212.215 -34.9123 101.546 132.969 -408.871 -60.3261 -510.775 PRESSAVG: 42927500 3.85489 1.21393 -44.2108 1.21393 -2.29321 -17.4201 -44.2108 -17.4201 -17.2195 GPRESSAVG: 42927500 3.44024 5.04604 -46.0803 0.0594656 -2.78243 -19.2629 -43.8856 -18.7722 -18.0473 TIMING: 42927500 CPU: 17054.2, 0.00840622/step Wall: 17054.2, 0.00840622/step, 16.5147 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42927500 1838.4291 10344.1787 6908.1629 94.9950 -67590.7486 -652.4296 0.0000 0.0000 21874.4649 -27182.9476 309.1191 -49057.4125 -27013.6910 310.0025 -167.2582 -138.9728 310964.7127 -5.2193 -5.7965 PRESSURE: 42928000 -775.04 -15.5458 -252.486 -15.5458 -347.066 151.042 -252.486 151.042 -351.061 GPRESSURE: 42928000 -788.718 90.5462 -185.728 70.0402 -266.781 7.96196 -443.397 138.836 -431.714 PRESSAVG: 42928000 -9.88849 -6.01606 -48.7286 -6.01606 12.709 28.8465 -48.7286 28.8465 60.2562 GPRESSAVG: 42928000 -10.9503 -5.29862 -48.0088 -7.15407 12.0669 31.7762 -48.761 31.4679 60.2104 TIMING: 42928000 CPU: 17058.4, 0.00838757/step Wall: 17058.4, 0.00838757/step, 16.4769 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42928000 1830.1706 10181.9946 6852.4003 84.0084 -67503.8289 -748.9674 0.0000 0.0000 22034.3084 -27269.9140 311.3779 -49304.2224 -27100.7901 309.2386 -491.0558 -495.7376 310719.2677 21.0256 20.4423 LDB: ============= START OF LOAD BALANCING ============== 17063.1 LDB: ============== END OF LOAD BALANCING =============== 17063.1 LDB: =============== DONE WITH MIGRATION ================ 17063.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17063.5 LDB: Largest compute 131 load 0.038765 is 13.0% of average load 0.297130 LDB: Average compute 0.010253 is 3.5% of average load 0.297130 LDB: TIME 17063.5 LOAD: AVG 0.29713 MAX 0.325173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17063.5 LOAD: AVG 0.29713 MAX 0.325173 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17063.5 LOAD: AVG 0.29713 MAX 0.313317 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17063.5 LDB: =============== DONE WITH MIGRATION ================ 17063.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42928500 -398.943 -156.009 33.8836 -156.009 -801.092 382.155 33.8836 382.155 -76.2782 GPRESSURE: 42928500 -400.274 -221.304 -5.07116 -177.69 -531.636 385.594 -109.087 173.407 -259.42 PRESSAVG: 42928500 -44.4303 7.22233 -59.5333 7.22233 28.7243 25.7517 -59.5333 25.7517 -6.13958 GPRESSAVG: 42928500 -44.3494 6.97564 -57.6257 8.69862 29.4263 24.8628 -60.6587 23.8118 -9.19355 TIMING: 42928500 CPU: 17062.6, 0.0084322/step Wall: 17062.6, 0.0084322/step, 16.5634 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42928500 1869.2263 10341.4621 6851.0711 79.7123 -67656.9338 -676.2550 0.0000 0.0000 21965.3297 -27226.3874 310.4032 -49191.7171 -27053.5519 310.3339 -425.4377 -397.1098 310464.7081 -7.2819 -8.0389 PRESSURE: 42929000 486.396 -182.6 -358.58 -182.6 398.539 263.12 -358.58 263.12 544.864 GPRESSURE: 42929000 528.788 -171.354 -438.634 -255.594 415.442 129.111 -407.557 400.42 502.938 PRESSAVG: 42929000 -39.9818 -2.02562 -24.8774 -2.02562 -10.1978 18.8731 -24.8774 18.8731 -19.311 GPRESSAVG: 42929000 -42.1563 -2.16453 -23.9061 -0.752551 -11.751 21.1406 -25.9573 21.6826 -17.8968 TIMING: 42929000 CPU: 17066.8, 0.00841804/step Wall: 17066.8, 0.00841804/step, 16.5344 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42929000 1864.5604 10383.2861 6855.3124 79.1227 -67699.6836 -518.5127 0.0000 0.0000 21885.4233 -27150.4914 309.2740 -49035.9147 -26982.7188 309.3862 476.5995 482.3895 309813.5571 -23.1635 -23.9347 PRESSURE: 42929500 386.701 96.765 -52.2945 96.765 211.527 391.415 -52.2945 391.415 -202.283 GPRESSURE: 42929500 510.931 58.1261 -35.4117 313.578 119.875 251.111 -229.476 278.585 -202.467 PRESSAVG: 42929500 -35.3511 27.0279 -25.5492 27.0279 58.3334 8.12478 -25.5492 8.12478 -0.883269 GPRESSAVG: 42929500 -34.146 26.4387 -26.7999 28.2573 58.9152 8.00097 -25.4962 8.26552 -2.81253 TIMING: 42929500 CPU: 17071, 0.00836492/step Wall: 17071, 0.00836492/step, 16.4289 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42929500 1832.6192 10335.7326 6851.6249 69.9002 -67803.4935 -544.5069 0.0000 0.0000 21885.1233 -27373.0003 309.2697 -49258.1236 -27202.6247 309.9960 131.9813 142.7799 310442.8420 7.3664 7.3189 LDB: ============= START OF LOAD BALANCING ============== 17076.6 LDB: ============== END OF LOAD BALANCING =============== 17076.6 LDB: =============== DONE WITH MIGRATION ================ 17076.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17076.9 LDB: Largest compute 143 load 0.040471 is 13.6% of average load 0.297370 LDB: Average compute 0.010236 is 3.4% of average load 0.297370 LDB: TIME 17076.9 LOAD: AVG 0.29737 MAX 0.323042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17076.9 LOAD: AVG 0.29737 MAX 0.323042 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17076.9 LOAD: AVG 0.29737 MAX 0.312397 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17076.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17076.9 WRITING COORDINATES TO DCD FILE AT STEP 42930000 WRITING COORDINATES TO RESTART FILE AT STEP 42930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42930000 43.1362 -16.8299 286.05 -16.8299 -120.868 125.058 286.05 125.058 -433.232 GPRESSURE: 42930000 29.6476 3.31594 63.8842 -91.6822 -174.686 108.029 354.761 57.7953 -362.266 PRESSAVG: 42930000 -49.2899 1.50467 -25.8356 1.50467 48.4266 32.02 -25.8356 32.02 -15.7834 GPRESSAVG: 42930000 -50.0329 2.0508 -26.3042 1.19541 49.6208 32.4334 -25.6467 32.9301 -18.7601 TIMING: 42930000 CPU: 17075.2, 0.0084672/step Wall: 17075.2, 0.0084672/step, 16.6286 hours remaining, 3839.140625 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: 42930000 1917.2465 10410.0520 6911.0769 84.1469 -67848.2732 -590.2230 0.0000 0.0000 21922.0438 -27193.9300 309.7915 -49115.9738 -27015.5328 309.7028 -170.3211 -169.1015 310811.8675 -5.5489 -6.3907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42930000 PRESSURE: 42930500 -112.161 -513.92 -56.4402 -513.92 -475.035 173.787 -56.4402 173.787 -373.088 GPRESSURE: 42930500 -136.838 -424.587 209.854 -471.2 -387.354 238.087 -12.0181 111.088 -363.986 PRESSAVG: 42930500 4.1264 -65.8848 -5.09609 -65.8848 53.2062 67.2207 -5.09609 67.2207 13.4661 GPRESSAVG: 42930500 3.4349 -67.0892 -4.65623 -66.1177 51.977 65.8447 -2.29435 68.8516 13.2552 TIMING: 42930500 CPU: 17079.4, 0.00845376/step Wall: 17079.4, 0.00845376/step, 16.6011 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42930500 1921.9074 10453.4442 6887.6209 89.7859 -67655.7457 -684.8413 0.0000 0.0000 21943.8770 -27043.9517 310.1000 -48987.8287 -26867.8043 310.9618 -320.0946 -296.0594 310835.4889 23.5996 22.8890 PRESSURE: 42931000 -193.778 147.155 133.223 147.155 -20.3385 -29.6073 133.223 -29.6073 303.264 GPRESSURE: 42931000 -204.213 -15.7087 43.6023 -64.9073 -73.0296 -125.294 -117.821 16.8723 388.812 PRESSAVG: 42931000 -24.3232 -18.8693 -15.8244 -18.8693 -36.6922 -47.4694 -15.8244 -47.4694 30.0454 GPRESSAVG: 42931000 -24.9517 -17.4167 -14.6808 -20.355 -37.8992 -46.7666 -13.709 -48.931 30.4162 TIMING: 42931000 CPU: 17083.6, 0.00842233/step Wall: 17083.6, 0.00842233/step, 16.5382 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42931000 1887.2786 10449.8136 6826.0807 78.8472 -67579.2061 -690.5084 0.0000 0.0000 22115.1976 -26912.4969 312.5210 -49027.6944 -26740.6549 311.6249 29.7158 37.1899 311460.9414 -10.3233 -10.8116 PRESSURE: 42931500 -339.69 -236.292 -369.553 -236.292 -256.72 494.423 -369.553 494.423 229.487 GPRESSURE: 42931500 -263.869 -47.5539 -251.797 -242.05 -263.006 303.949 -281.064 385.326 247.329 PRESSAVG: 42931500 69.2146 20.418 -14.7638 20.418 -33.8203 -21.306 -14.7638 -21.306 6.98032 GPRESSAVG: 42931500 70.5182 20.0764 -16.5269 21.6163 -34.6895 -22.4253 -17.0148 -19.4812 6.78325 TIMING: 42931500 CPU: 17087.9, 0.00846033/step Wall: 17087.9, 0.00846033/step, 16.6116 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42931500 1846.1592 10315.0240 6874.9208 90.1257 -67458.1996 -788.5471 0.0000 0.0000 22072.4238 -27048.0931 311.9166 -49120.5170 -26871.8349 310.8025 -122.3076 -93.1819 310588.2067 14.1249 14.2040 LDB: ============= START OF LOAD BALANCING ============== 17090.1 LDB: ============== END OF LOAD BALANCING =============== 17090.1 LDB: =============== DONE WITH MIGRATION ================ 17090.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17090.5 LDB: Largest compute 134 load 0.039417 is 13.3% of average load 0.297023 LDB: Average compute 0.010228 is 3.4% of average load 0.297023 LDB: TIME 17090.5 LOAD: AVG 0.297023 MAX 0.326061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17090.5 LOAD: AVG 0.297023 MAX 0.326061 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17090.5 LOAD: AVG 0.297023 MAX 0.312531 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17090.5 LDB: =============== DONE WITH MIGRATION ================ 17090.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42932000 132.793 -129.799 138.189 -129.799 -156.161 -163.552 138.189 -163.552 681.42 GPRESSURE: 42932000 197.649 8.55978 -4.67268 94.079 -114.956 -160.543 130.703 -7.9603 682.857 PRESSAVG: 42932000 60.8293 -50.4954 19.6916 -50.4954 -13.5433 -38.2233 19.6916 -38.2233 11.5601 GPRESSAVG: 42932000 58.8807 -47.5732 18.9847 -51.9182 -12.5443 -38.3811 19.17 -35.763 10.5872 TIMING: 42932000 CPU: 17092.1, 0.00839339/step Wall: 17092.1, 0.00839339/step, 16.479 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42932000 1821.1302 10366.0536 6835.1113 87.5074 -67544.9880 -749.6369 0.0000 0.0000 22151.3034 -27033.5189 313.0313 -49184.8223 -26862.7884 311.2616 219.3505 255.1836 310818.7752 19.6154 18.9745 PRESSURE: 42932500 -139.653 298.77 -335.897 298.77 -144.89 106.277 -335.897 106.277 218.932 GPRESSURE: 42932500 -237.824 194.119 -509.985 321.033 0.789209 108.971 -334.327 -4.71182 233.107 PRESSAVG: 42932500 10.6833 -48.2545 66.5644 -48.2545 -29.4765 -53.348 66.5644 -53.348 36.1571 GPRESSAVG: 42932500 8.41174 -49.9399 68.5947 -47.7514 -31.0518 -53.3199 64.461 -53.8028 36.6568 TIMING: 42932500 CPU: 17096.3, 0.00841456/step Wall: 17096.3, 0.00841456/step, 16.5194 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42932500 1841.0041 10485.7135 6849.8499 84.3263 -67640.1635 -500.5582 0.0000 0.0000 22076.6476 -26803.1803 311.9763 -48879.8279 -26625.8511 311.2406 -21.8701 -1.3094 311947.1200 5.7879 4.6722 PRESSURE: 42933000 -80.1456 -17.8547 264.867 -17.8547 176.609 -231.854 264.867 -231.854 -102.486 GPRESSURE: 42933000 -141.18 64.2293 53.5492 -69.4946 116.539 -295.753 217.774 -352.399 72.5544 PRESSAVG: 42933000 -29.0492 -21.072 12.7862 -21.072 24.2051 -44.0059 12.7862 -44.0059 -3.73382 GPRESSAVG: 42933000 -30.3428 -22.1089 12.1503 -21.254 25.4704 -44.9228 15.6948 -43.9945 -4.97185 TIMING: 42933000 CPU: 17100.5, 0.00844428/step Wall: 17100.5, 0.00844428/step, 16.5766 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42933000 1854.0761 10323.2296 6833.5290 84.9714 -67489.2639 -680.3032 0.0000 0.0000 22047.2675 -27026.4935 311.5611 -49073.7610 -26859.5409 311.0329 -2.0075 15.9711 310882.3584 -2.8593 -3.2814 LDB: ============= START OF LOAD BALANCING ============== 17103.6 LDB: ============== END OF LOAD BALANCING =============== 17103.6 LDB: =============== DONE WITH MIGRATION ================ 17103.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17103.9 LDB: Largest compute 754 load 0.039134 is 13.2% of average load 0.297018 LDB: Average compute 0.010216 is 3.4% of average load 0.297018 LDB: TIME 17103.9 LOAD: AVG 0.297018 MAX 0.329041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17103.9 LOAD: AVG 0.297018 MAX 0.329041 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17103.9 LOAD: AVG 0.297018 MAX 0.313022 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17103.9 LDB: =============== DONE WITH MIGRATION ================ 17103.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42933500 -433.744 -183.667 -174.588 -183.667 -19.4346 98.8692 -174.588 98.8692 -141.566 GPRESSURE: 42933500 -306.807 -170.756 -84.9797 -81.9029 -144.71 0.96895 -267.174 71.708 -129.206 PRESSAVG: 42933500 -59.2439 -82.0923 -3.77498 -82.0923 32.6019 -69.4326 -3.77498 -69.4326 -13.0843 GPRESSAVG: 42933500 -60.3665 -81.9745 -2.69178 -79.8516 30.8177 -68.5129 -3.02102 -69.1187 -13.3503 TIMING: 42933500 CPU: 17104.8, 0.00855873/step Wall: 17104.8, 0.00855873/step, 16.8001 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42933500 1900.2228 10377.0527 6865.7942 83.9517 -67652.1634 -641.5833 0.0000 0.0000 21853.2169 -27213.5086 308.8188 -49066.7254 -27037.7548 310.6690 -198.2481 -193.5743 309627.5244 -13.2421 -14.2997 PRESSURE: 42934000 313.462 36.6125 -351.656 36.6125 797.304 -217.943 -351.656 -217.943 -153.517 GPRESSURE: 42934000 475.372 72.9495 -428.667 73.8682 698.156 -111.543 -375.885 -136.53 -132.816 PRESSAVG: 42934000 -35.2326 -19.0053 4.40031 -19.0053 67.7247 -58.5848 4.40031 -58.5848 0.147646 GPRESSAVG: 42934000 -35.8855 -18.6879 2.3135 -20.2694 67.0623 -58.7801 5.41906 -58.9381 -0.244985 TIMING: 42934000 CPU: 17109, 0.00844101/step Wall: 17109, 0.00844101/step, 16.5678 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42934000 1862.2684 10271.9425 6856.4731 86.7673 -67634.5337 -603.7044 0.0000 0.0000 22024.5287 -27136.2581 311.2397 -49160.7867 -26964.2669 310.9596 319.0831 346.9038 309642.7189 10.8799 10.3106 PRESSURE: 42934500 144.769 130.352 209.045 130.352 344.216 36.8404 209.045 36.8404 277.5 GPRESSURE: 42934500 291.161 -4.60418 197.483 -21.1026 297.653 31.8161 135.675 -106.055 238.283 PRESSAVG: 42934500 -50.037 -34.417 49.3638 -34.417 55.2538 -45.0468 49.3638 -45.0468 41.9216 GPRESSAVG: 42934500 -48.0293 -33.2472 48.587 -34.8421 54.3102 -44.4478 49.1163 -44.8517 42.3684 TIMING: 42934500 CPU: 17113.2, 0.0084336/step Wall: 17113.2, 0.0084336/step, 16.5521 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42934500 1828.1631 10345.5889 6836.6155 79.3526 -67472.9281 -794.7447 0.0000 0.0000 21799.8427 -27378.1101 308.0646 -49177.9527 -27199.7510 309.4543 255.4950 275.6990 310200.8485 15.7128 16.2164 LDB: ============= START OF LOAD BALANCING ============== 17117.1 LDB: ============== END OF LOAD BALANCING =============== 17117.1 LDB: =============== DONE WITH MIGRATION ================ 17117.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17117.5 LDB: Largest compute 132 load 0.038903 is 13.1% of average load 0.296945 LDB: Average compute 0.010244 is 3.4% of average load 0.296945 LDB: TIME 17117.5 LOAD: AVG 0.296945 MAX 0.32527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17117.5 LOAD: AVG 0.296945 MAX 0.32527 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17117.5 LOAD: AVG 0.296945 MAX 0.312894 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17117.5 LDB: =============== DONE WITH MIGRATION ================ 17117.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42935000 108.983 326.723 -154.987 326.723 358.762 319.656 -154.987 319.656 11.2903 GPRESSURE: 42935000 162.019 218.343 -152.231 383.687 352.538 502.233 -75.3265 300.92 34.9762 PRESSAVG: 42935000 -31.9138 53.8857 33.2801 53.8857 50.6928 5.60058 33.2801 5.60058 -20.0034 GPRESSAVG: 42935000 -33.9087 56.3634 33.0851 55.8294 48.7363 6.46214 32.5394 5.09266 -17.5179 TIMING: 42935000 CPU: 17117.4, 0.00846199/step Wall: 17117.4, 0.00846199/step, 16.6067 hours remaining, 3839.140625 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: 42935000 1886.2929 10222.3937 6806.5119 80.1850 -67666.7516 -636.8041 0.0000 0.0000 21725.7135 -27582.4587 307.0170 -49308.1722 -27408.8970 308.9981 159.6783 183.1777 309677.7984 -0.4081 -0.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42935000 WRITING COORDINATES TO DCD FILE AT STEP 42935000 WRITING COORDINATES TO RESTART FILE AT STEP 42935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42935500 -207.975 386.991 495.182 386.991 102.233 -404.096 495.182 -404.096 176.793 GPRESSURE: 42935500 -130.365 202.796 460.075 282.184 37.7222 -368.701 312.936 -460.886 172.643 PRESSAVG: 42935500 27.7734 21.0319 52.1398 21.0319 -8.91865 15.1646 52.1398 15.1646 6.02147 GPRESSAVG: 42935500 27.6056 18.9542 53.0751 20.599 -7.16477 14.4898 50.0623 15.681 4.67576 TIMING: 42935500 CPU: 17121.7, 0.00845785/step Wall: 17121.7, 0.00845785/step, 16.5974 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42935500 1920.3719 10339.0326 6780.8035 89.7392 -67636.7498 -810.0168 0.0000 0.0000 21785.8992 -27530.9202 307.8675 -49316.8194 -27370.5678 308.1785 23.6837 26.6668 309950.2138 8.2921 8.3722 PRESSURE: 42936000 286.068 -113.885 -244.152 -113.885 -212.887 124.516 -244.152 124.516 -346.441 GPRESSURE: 42936000 354.162 67.7768 -162.952 2.17554 -168.275 241.857 -184.508 -4.36553 -361.413 PRESSAVG: 42936000 13.6416 -18.3812 38.1207 -18.3812 27.0081 31.1268 38.1207 31.1268 7.69135 GPRESSAVG: 42936000 11.7405 -17.098 38.2651 -19.7298 26.709 32.128 38.1417 27.5861 8.41137 TIMING: 42936000 CPU: 17125.9, 0.00843205/step Wall: 17125.9, 0.00843205/step, 16.5456 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42936000 1825.8305 10409.0464 6874.2738 76.2033 -67696.2075 -609.9139 0.0000 0.0000 21944.0341 -27176.7333 310.1022 -49120.7674 -27005.5908 308.7160 -91.0868 -58.5084 311054.0792 16.1137 15.6203 LDB: ============= START OF LOAD BALANCING ============== 17130.7 LDB: ============== END OF LOAD BALANCING =============== 17130.7 LDB: =============== DONE WITH MIGRATION ================ 17130.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17131 LDB: Largest compute 754 load 0.037274 is 12.6% of average load 0.296916 LDB: Average compute 0.010202 is 3.4% of average load 0.296916 LDB: TIME 17131 LOAD: AVG 0.296916 MAX 0.318866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17131 LOAD: AVG 0.296916 MAX 0.318866 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17131 LOAD: AVG 0.296916 MAX 0.313139 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17131 LDB: =============== DONE WITH MIGRATION ================ 17131 Info: useSync: 1 useProxySync: 0 PRESSURE: 42936500 -1075.66 78.3491 -288.133 78.3491 -986.845 -199.02 -288.133 -199.02 -992.305 GPRESSURE: 42936500 -899.123 249.201 -172.258 300.281 -1067.86 -276.028 -277.041 34.6812 -965.84 PRESSAVG: 42936500 -2.82828 -20.4954 5.46173 -20.4954 -47.3008 64.3938 5.46173 64.3938 -2.92139 GPRESSAVG: 42936500 -1.56188 -18.5647 5.88614 -18.0939 -47.886 63.0431 6.81053 65.9282 -2.43096 TIMING: 42936500 CPU: 17130.1, 0.00845803/step Wall: 17130.1, 0.00845803/step, 16.5954 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42936500 1892.5760 10376.3604 6829.6340 95.5396 -67252.9456 -1019.6718 0.0000 0.0000 22134.2970 -26944.2104 312.7909 -49078.5074 -26773.2503 310.0436 -1018.2715 -977.6069 312258.7167 -17.6835 -17.2930 PRESSURE: 42937000 201.819 -137.051 191.764 -137.051 334.334 -320.41 191.764 -320.41 39.6723 GPRESSURE: 42937000 163.323 -86.8287 215.54 172.214 336.168 -289.261 -87.9715 -284.012 191.686 PRESSAVG: 42937000 10.5576 -14.8098 19.3225 -14.8098 43.8763 -12.6341 19.3225 -12.6341 -0.914439 GPRESSAVG: 42937000 10.1853 -13.4249 17.1989 -12.3567 44.0836 -13.1739 19.156 -13.4698 -2.47844 TIMING: 42937000 CPU: 17134.3, 0.00838639/step Wall: 17134.3, 0.00838639/step, 16.4536 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42937000 1868.3120 10218.8412 6851.2483 88.7023 -67869.7800 -399.2635 0.0000 0.0000 21923.8389 -27318.1010 309.8168 -49241.9399 -27141.9005 310.9813 191.9418 230.3924 309548.8667 17.8398 17.2635 PRESSURE: 42937500 101.767 296.933 244.868 296.933 175.798 294.62 244.868 294.62 -14.0682 GPRESSURE: 42937500 88.9935 482.376 205.409 289.25 240.253 457.983 178.93 213.787 44.4239 PRESSAVG: 42937500 75.7153 -18.3011 37.3133 -18.3011 -46.3525 36.7135 37.3133 36.7135 10.5217 GPRESSAVG: 42937500 75.0649 -19.5131 38.9047 -17.8914 -43.7454 35.8876 37.401 36.9091 9.63552 TIMING: 42937500 CPU: 17138.5, 0.00838229/step Wall: 17138.5, 0.00838229/step, 16.4444 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42937500 1845.3920 10387.9619 6856.3145 89.2359 -68045.3202 -482.6090 0.0000 0.0000 22096.0249 -27253.0000 312.2501 -49349.0249 -27075.5170 310.1842 87.8323 124.5569 309642.6923 13.2948 13.6517 LDB: ============= START OF LOAD BALANCING ============== 17144.1 LDB: ============== END OF LOAD BALANCING =============== 17144.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17144.1 LDB: ============= START OF LOAD BALANCING ============== 17144.4 LDB: Largest compute 754 load 0.040791 is 13.7% of average load 0.296697 LDB: Average compute 0.010214 is 3.4% of average load 0.296697 LDB: TIME 17144.4 LOAD: AVG 0.296697 MAX 0.321834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17144.4 LOAD: AVG 0.296697 MAX 0.321834 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17144.4 LOAD: AVG 0.296697 MAX 0.312905 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17144.4 LDB: =============== DONE WITH MIGRATION ================ 17144.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42938000 92.1829 -63.178 146.568 -63.178 -669.771 -133.784 146.568 -133.784 -200.326 GPRESSURE: 42938000 181.654 -138.106 194.563 -107.294 -523.518 -291.486 74.7189 -99.998 -298.536 PRESSAVG: 42938000 -0.340314 -42.0297 46.5414 -42.0297 50.2519 -31.5718 46.5414 -31.5718 -0.872019 GPRESSAVG: 42938000 0.62739 -41.4949 44.9905 -43.8252 48.7998 -32.5471 48.2709 -29.8282 -1.57353 TIMING: 42938000 CPU: 17142.7, 0.00840459/step Wall: 17142.7, 0.00840459/step, 16.487 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42938000 1911.4296 10321.1719 6850.9279 69.3463 -67511.1347 -747.1586 0.0000 0.0000 22006.9792 -27098.4384 310.9917 -49105.4175 -26929.4061 310.6366 -259.3049 -213.4668 309797.8690 16.3465 15.9512 PRESSURE: 42938500 356.746 182.748 19.76 182.748 -102.615 -121.015 19.76 -121.015 762.703 GPRESSURE: 42938500 343.537 336.524 -55.403 125.724 32.4545 -21.8892 11.9159 -206.887 674.743 PRESSAVG: 42938500 -25.7689 -28.02 -26.7085 -28.02 -9.63393 7.31856 -26.7085 7.31856 14.7758 GPRESSAVG: 42938500 -25.0926 -25.7956 -26.3258 -28.9891 -9.1512 8.18954 -28.8603 8.15694 14.7492 TIMING: 42938500 CPU: 17146.9, 0.00840093/step Wall: 17146.9, 0.00840093/step, 16.4787 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42938500 1907.3003 10326.6499 6866.5183 89.1939 -67835.4272 -459.4912 0.0000 0.0000 21844.1109 -27261.1452 308.6902 -49105.2561 -27088.3425 310.9429 338.9448 350.2450 310493.3507 -6.8757 -6.4982 PRESSURE: 42939000 574.351 -409.93 398.931 -409.93 -68.407 -60.3593 398.931 -60.3593 -329.829 GPRESSURE: 42939000 511.497 -477.768 366.429 -306.663 7.63471 -42.0435 191.481 -137.838 -396.236 PRESSAVG: 42939000 78.4208 11.7416 24.0858 11.7416 -37.393 -5.11667 24.0858 -5.11667 -13.3818 GPRESSAVG: 42939000 78.7639 11.6515 24.3303 12.4156 -36.5539 -6.40442 22.3407 -4.91664 -13.1046 TIMING: 42939000 CPU: 17151.1, 0.00846886/step Wall: 17151.1, 0.00846886/step, 16.6107 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42939000 1872.8423 10377.3375 6875.1026 80.0539 -67647.6885 -635.8392 0.0000 0.0000 21915.8145 -27162.3769 309.7034 -49078.1914 -26993.4008 310.3732 58.7048 40.9652 310148.0692 9.2154 9.7018 PRESSURE: 42939500 -525.123 -43.9042 248.634 -43.9042 -383.26 -34.0705 248.634 -34.0705 -164.299 GPRESSURE: 42939500 -475.042 66.4287 132.289 -93.2165 -321.853 -114.112 179.422 -83.8892 -146.523 PRESSAVG: 42939500 -17.8517 -25.7498 -21.7712 -25.7498 -20.0729 46.6398 -21.7712 46.6398 1.89478 GPRESSAVG: 42939500 -18.4088 -23.552 -21.2228 -24.4577 -20.7131 45.7488 -21.4824 44.6095 1.52489 TIMING: 42939500 CPU: 17155.4, 0.00842093/step Wall: 17155.4, 0.00842094/step, 16.5156 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42939500 1887.5942 10387.8708 6862.2978 83.8621 -67811.0071 -652.1458 0.0000 0.0000 22063.3866 -27178.1414 311.7889 -49241.5280 -27009.5241 310.3174 -357.5608 -314.4727 311288.5071 -12.0099 -12.5324 LDB: ============= START OF LOAD BALANCING ============== 17157.6 LDB: ============== END OF LOAD BALANCING =============== 17157.6 LDB: =============== DONE WITH MIGRATION ================ 17157.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17157.9 LDB: Largest compute 952 load 0.038749 is 13.1% of average load 0.296742 LDB: Average compute 0.010192 is 3.4% of average load 0.296742 LDB: TIME 17157.9 LOAD: AVG 0.296742 MAX 0.318921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17157.9 LOAD: AVG 0.296742 MAX 0.318921 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17157.9 LOAD: AVG 0.296742 MAX 0.312584 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17157.9 LDB: =============== DONE WITH MIGRATION ================ 17157.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42940000 WRITING COORDINATES TO RESTART FILE AT STEP 42940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42940000 -480.55 54.9392 -120.422 54.9392 -753.98 13.8047 -120.422 13.8047 -651.467 GPRESSURE: 42940000 -387.817 95.9816 -197.685 58.9658 -804.986 -79.7999 -297.799 -224.356 -587.311 PRESSAVG: 42940000 -9.33348 -5.42206 -56.5537 -5.42206 13.3188 -23.9721 -56.5537 -23.9721 8.45453 GPRESSAVG: 42940000 -9.33942 -5.63448 -55.8492 -4.9009 12.9133 -23.8821 -57.5172 -23.7184 8.35923 TIMING: 42940000 CPU: 17159.6, 0.0085098/step Wall: 17159.6, 0.0085098/step, 16.6887 hours remaining, 3839.140625 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: 42940000 1859.9306 10551.6434 6839.8084 98.2747 -67892.9260 -625.9243 0.0000 0.0000 22032.3881 -27136.8052 311.3508 -49169.1932 -26971.4556 311.3644 -628.6658 -593.3712 310816.3646 4.1466 3.9777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42940000 PRESSURE: 42940500 387.18 -68.432 -189.922 -68.432 120.635 -44.0306 -189.922 -44.0306 -563.295 GPRESSURE: 42940500 349.577 -259.919 -164.185 -373.959 250.869 -50.7253 -68.2213 105.556 -607.709 PRESSAVG: 42940500 14.1367 -16.3307 9.98602 -16.3307 -3.90743 -50.8792 9.98602 -50.8792 28.6808 GPRESSAVG: 42940500 14.9906 -16.0585 8.82185 -16.6102 -2.53287 -49.3948 11.3868 -48.6471 29.4641 TIMING: 42940500 CPU: 17164, 0.00869527/step Wall: 17164, 0.00869527/step, 17.0512 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42940500 1876.2496 10190.9856 6834.6474 88.1419 -67521.1807 -808.4183 0.0000 0.0000 22037.4186 -27302.1559 311.4219 -49339.5744 -27128.7548 310.9928 -18.4930 -2.4211 309339.9856 12.9700 13.9740 PRESSURE: 42941000 227.249 91.913 41.218 91.913 37.3161 112.703 41.218 112.703 850.619 GPRESSURE: 42941000 330.406 238.391 -106.191 -35.2831 92.801 139.59 -1.61863 -26.134 705.505 PRESSAVG: 42941000 73.0329 -1.20895 -79.1437 -1.20895 -64.2008 51.5776 -79.1437 51.5776 0.761436 GPRESSAVG: 42941000 72.3924 -1.7556 -79.8999 0.586075 -64.2625 52.7003 -78.6095 50.844 0.418067 TIMING: 42941000 CPU: 17168.2, 0.00842572/step Wall: 17168.2, 0.00842572/step, 16.5214 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42941000 1856.9504 10385.2725 6897.6125 79.4755 -67959.5826 -558.5416 0.0000 0.0000 22044.4261 -27254.3872 311.5209 -49298.8133 -27080.6837 310.1026 371.7280 376.2374 309208.1474 3.1978 2.8493 LDB: ============= START OF LOAD BALANCING ============== 17171.2 LDB: ============== END OF LOAD BALANCING =============== 17171.2 LDB: =============== DONE WITH MIGRATION ================ 17171.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17171.6 LDB: Largest compute 754 load 0.036251 is 12.2% of average load 0.297365 LDB: Average compute 0.010237 is 3.4% of average load 0.297365 LDB: TIME 17171.6 LOAD: AVG 0.297365 MAX 0.320944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17171.6 LOAD: AVG 0.297365 MAX 0.320944 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17171.6 LOAD: AVG 0.297365 MAX 0.313269 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17171.6 LDB: =============== DONE WITH MIGRATION ================ 17171.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42941500 -52.1412 49.2768 -183.34 49.2768 -276.022 60.5648 -183.34 60.5648 -551.812 GPRESSURE: 42941500 -9.67314 50.2772 -29.7229 -72.5678 -199.084 -7.01256 -157.612 11.0374 -610.077 PRESSAVG: 42941500 0.984464 7.06532 -35.0042 7.06532 9.38669 19.1384 -35.0042 19.1384 13.6544 GPRESSAVG: 42941500 1.74173 8.22156 -36.0571 4.82445 10.8654 17.6708 -37.1401 23.0399 12.949 TIMING: 42941500 CPU: 17172.4, 0.00847864/step Wall: 17172.4, 0.00847864/step, 16.624 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42941500 1875.3370 10392.0804 6871.0460 77.4839 -68000.9935 -630.4585 0.0000 0.0000 21994.7096 -27420.7951 310.8183 -49415.5047 -27232.4685 310.5559 -293.3250 -272.9447 310165.1904 8.0085 8.5187 PRESSURE: 42942000 -83.6445 -109.189 18.6272 -109.189 -315.297 65.3553 18.6272 65.3553 -640.812 GPRESSURE: 42942000 -95.3206 -145.472 40.7849 5.21484 -270.499 -47.9658 99.5861 244.052 -625.005 PRESSAVG: 42942000 -2.50401 0.375486 9.85416 0.375486 -18.741 -72.6421 9.85416 -72.6421 5.64102 GPRESSAVG: 42942000 -0.0210999 0.0935724 9.93279 1.98831 -17.0337 -72.4213 5.31 -75.702 3.86584 TIMING: 42942000 CPU: 17176.6, 0.00842524/step Wall: 17176.6, 0.00842524/step, 16.5182 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42942000 1855.2982 10345.2286 6845.4514 89.3096 -67709.1023 -756.6823 0.0000 0.0000 22008.4680 -27322.0288 311.0128 -49330.4969 -27148.2157 309.4577 -346.5845 -330.2747 310905.7501 -5.2013 -4.3963 PRESSURE: 42942500 1103.97 -244.354 130.836 -244.354 140.294 -328.022 130.836 -328.022 -215.24 GPRESSURE: 42942500 843.415 -120.343 92.4564 -357.473 188.055 -406.786 395.36 -159.865 -1.30735 PRESSAVG: 42942500 -6.58018 -12.7038 51.966 -12.7038 -74.0556 -81.5973 51.966 -81.5973 10.3499 GPRESSAVG: 42942500 -8.17858 -13.6957 51.0976 -13.071 -70.3843 -81.4527 53.0964 -82.6101 9.86612 TIMING: 42942500 CPU: 17180.9, 0.0084736/step Wall: 17180.9, 0.0084736/step, 16.6118 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42942500 1862.6891 10340.6163 6869.9948 90.7745 -67837.7709 -595.8465 0.0000 0.0000 22080.9088 -27188.6340 312.0365 -49269.5427 -27015.5090 309.4286 343.0064 343.3878 309600.2413 -23.4286 -22.8989 LDB: ============= START OF LOAD BALANCING ============== 17184.8 LDB: ============== END OF LOAD BALANCING =============== 17184.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17184.8 LDB: ============= START OF LOAD BALANCING ============== 17185.1 LDB: Largest compute 2942 load 0.038921 is 13.1% of average load 0.296495 LDB: Average compute 0.010193 is 3.4% of average load 0.296495 LDB: TIME 17185.1 LOAD: AVG 0.296495 MAX 0.322035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17185.1 LOAD: AVG 0.296495 MAX 0.322035 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17185.1 LOAD: AVG 0.296495 MAX 0.312684 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17185.1 LDB: =============== DONE WITH MIGRATION ================ 17185.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42943000 185.575 47.3522 69.1324 47.3522 501.11 -416.179 69.1324 -416.179 -426.494 GPRESSURE: 42943000 171.613 92.102 160.141 11.1599 405.908 -428.693 27.8428 -286.691 -285.94 PRESSAVG: 42943000 29.7222 -9.41576 -10.1998 -9.41576 -28.9958 -57.0793 -10.1998 -57.0793 28.6224 GPRESSAVG: 42943000 29.5495 -8.99687 -9.99061 -6.46314 -28.9715 -60.0849 -11.81 -58.7944 28.4673 TIMING: 42943000 CPU: 17185.1, 0.00842093/step Wall: 17185.1, 0.00842093/step, 16.5074 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42943000 1831.7955 10413.8964 6883.7025 94.3400 -67638.7694 -648.5581 0.0000 0.0000 21997.2751 -27066.3181 310.8546 -49063.5932 -26894.8825 311.1784 86.7305 97.1939 310805.0373 9.7830 9.6818 PRESSURE: 42943500 1334.37 -425.188 242.633 -425.188 -214.239 -322.79 242.633 -322.79 531.452 GPRESSURE: 42943500 1512.2 -348.508 163.497 -232.376 -166.949 -346.179 381.186 -245.058 420.162 PRESSAVG: 42943500 24.73 -62.0022 15.2059 -62.0022 -1.44511 6.12889 15.2059 6.12889 -11.8249 GPRESSAVG: 42943500 25.4259 -62.2355 14.1154 -62.2796 1.50822 7.90808 16.3093 5.7431 -11.3013 TIMING: 42943500 CPU: 17189.3, 0.00843207/step Wall: 17189.3, 0.00843207/step, 16.528 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42943500 1863.9493 10521.9269 6891.7533 74.1666 -67980.7413 -540.3778 0.0000 0.0000 22006.8398 -27162.4831 310.9898 -49169.3230 -26993.9987 310.7523 550.5288 588.4703 310136.6297 3.8200 5.2109 PRESSURE: 42944000 -642.673 465.081 -47.2705 465.081 -126.944 -3.46913 -47.2705 -3.46913 361.447 GPRESSURE: 42944000 -346.705 554.226 -144.428 412.853 -420.893 -222.71 81.7192 258.279 361.342 PRESSAVG: 42944000 7.16363 13.7885 -9.58718 13.7885 -16.6236 48.8397 -9.58718 48.8397 -17.5605 GPRESSAVG: 42944000 9.33202 11.7201 -9.91102 15.6251 -17.4216 47.3247 -10.8628 47.5467 -20.3101 TIMING: 42944000 CPU: 17193.5, 0.0085157/step Wall: 17193.5, 0.0085157/step, 16.6908 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42944000 1900.7424 10464.5278 6864.8113 88.7544 -67730.1551 -654.2581 0.0000 0.0000 21982.6178 -27082.9596 310.6475 -49065.5774 -26919.0337 311.2166 -136.0567 -135.4185 310891.3352 -9.0068 -9.4665 LDB: ============= START OF LOAD BALANCING ============== 17198.4 LDB: ============== END OF LOAD BALANCING =============== 17198.4 LDB: =============== DONE WITH MIGRATION ================ 17198.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17198.7 LDB: Largest compute 127 load 0.037730 is 12.7% of average load 0.297236 LDB: Average compute 0.010249 is 3.4% of average load 0.297236 LDB: TIME 17198.7 LOAD: AVG 0.297236 MAX 0.322619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17198.7 LOAD: AVG 0.297236 MAX 0.322619 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17198.7 LOAD: AVG 0.297236 MAX 0.313457 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17198.7 LDB: =============== DONE WITH MIGRATION ================ 17198.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42944500 -37.6071 -216.479 -290.138 -216.479 -86.5986 25.1397 -290.138 25.1397 -216.498 GPRESSURE: 42944500 112.653 -247.517 -263.161 -283.011 -291.459 36.3293 -271.656 -48.7588 -120.842 PRESSAVG: 42944500 -43.0656 -88.9394 -10.1585 -88.9394 27.9095 30.1727 -10.1585 30.1727 -15.9946 GPRESSAVG: 42944500 -43.5086 -89.3111 -12.4797 -89.0147 29.3572 30.8596 -11.0098 27.3271 -15.5088 TIMING: 42944500 CPU: 17197.8, 0.00854465/step Wall: 17197.8, 0.00854465/step, 16.7463 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42944500 1878.6035 10436.0289 6883.6895 83.7618 -67862.9245 -680.5842 0.0000 0.0000 22058.8896 -27202.5354 311.7253 -49261.4250 -27031.8767 310.8891 -113.5678 -99.8825 309207.5055 -10.3836 -9.8867 WRITING COORDINATES TO DCD FILE AT STEP 42945000 WRITING COORDINATES TO RESTART FILE AT STEP 42945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42945000 148.234 -365.95 -334.894 -365.95 -186.049 235.995 -334.894 235.995 -38.9072 GPRESSURE: 42945000 85.6766 -366.163 -359.677 -332.477 -140.732 227.619 -141.007 73.4962 18.7376 PRESSAVG: 42945000 44.3897 -60.0016 21.439 -60.0016 17.8743 -11.6528 21.439 -11.6528 7.40607 GPRESSAVG: 42945000 43.8272 -60.5058 20.7783 -59.7916 17.1881 -12.3701 19.7452 -11.8978 6.598 TIMING: 42945000 CPU: 17202, 0.00846328/step Wall: 17202, 0.00846328/step, 16.5857 hours remaining, 3839.140625 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: 42945000 1784.1727 10399.6975 6853.3863 85.3265 -67723.2326 -610.1573 0.0000 0.0000 21860.2962 -27350.5107 308.9189 -49210.8069 -27177.8369 309.6978 -25.5741 -12.1060 309877.0423 23.2234 22.5378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42945000 PRESSURE: 42945500 -70.3957 -201.61 492.554 -201.61 -439.997 -47.6992 492.554 -47.6992 -438.541 GPRESSURE: 42945500 25.1885 -165.301 399.348 -146.825 -358.285 51.0428 305.567 -217.964 -452.599 PRESSAVG: 42945500 36.2222 -11.3061 -72.6826 -11.3061 53.9566 18.4391 -72.6826 18.4391 34.4763 GPRESSAVG: 42945500 34.1583 -14.3305 -74.1872 -9.79535 55.6084 17.5245 -72.9008 18.8082 34.7194 TIMING: 42945500 CPU: 17206.3, 0.00850311/step Wall: 17206.3, 0.00850311/step, 16.6625 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42945500 1894.0376 10463.1179 6845.3423 72.9606 -67696.8948 -758.3570 0.0000 0.0000 22126.9750 -27052.8183 312.6875 -49179.7934 -26867.7798 310.6484 -316.3109 -261.8984 311194.3209 41.5517 41.4953 LDB: ============= START OF LOAD BALANCING ============== 17211.9 LDB: ============== END OF LOAD BALANCING =============== 17211.9 LDB: =============== DONE WITH MIGRATION ================ 17211.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17212.3 LDB: Largest compute 132 load 0.040766 is 13.8% of average load 0.295812 LDB: Average compute 0.010177 is 3.4% of average load 0.295812 LDB: TIME 17212.3 LOAD: AVG 0.295812 MAX 0.317426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17212.3 LOAD: AVG 0.295812 MAX 0.317426 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17212.3 LOAD: AVG 0.295812 MAX 0.311822 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17212.3 LDB: =============== DONE WITH MIGRATION ================ 17212.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42946000 50.6416 -142.988 244.638 -142.988 -680.705 -232.791 244.638 -232.791 -249.27 GPRESSURE: 42946000 51.3963 -253.354 194.755 -226.035 -412.122 -226.329 142.015 -242.742 -433.962 PRESSAVG: 42946000 -26.0719 -46.9352 -41.4693 -46.9352 -19.8294 2.89963 -41.4693 2.89963 -6.03333 GPRESSAVG: 42946000 -26.5225 -45.3975 -39.969 -46.8703 -21.2047 3.23644 -41.5211 1.34113 -6.15936 TIMING: 42946000 CPU: 17210.6, 0.00852489/step Wall: 17210.6, 0.00852489/step, 16.7041 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42946000 1910.9095 10360.9121 6870.4875 82.1844 -67483.2107 -737.3760 0.0000 0.0000 22010.5995 -26985.4937 311.0429 -48996.0932 -26816.9585 310.6160 -293.1110 -264.8959 311562.0232 -17.3115 -17.9622 PRESSURE: 42946500 -37.2463 -77.6101 -233.984 -77.6101 211.147 -302.635 -233.984 -302.635 -304.517 GPRESSURE: 42946500 102.999 -195.922 -221.408 61.8045 235.963 -73.9221 -104.795 -215.561 -390.96 PRESSAVG: 42946500 -17.3241 -99.5011 -14.8541 -99.5011 0.867355 34.2615 -14.8541 34.2615 -7.45025 GPRESSAVG: 42946500 -17.6349 -98.9225 -15.3799 -99.3053 -2.58193 34.6839 -13.1051 35.5305 -6.61245 TIMING: 42946500 CPU: 17214.8, 0.00838602/step Wall: 17214.8, 0.00838602/step, 16.4308 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42946500 1926.7641 10271.8715 6813.7307 93.1992 -67672.2885 -558.7532 0.0000 0.0000 22024.8171 -27100.6592 311.2438 -49125.4762 -26931.2464 310.0963 -43.5387 -17.3327 311315.7716 -7.9690 -8.9431 PRESSURE: 42947000 346.481 -255.22 -17.6267 -255.22 -6.09871 57.3753 -17.6267 57.3753 -376.949 GPRESSURE: 42947000 321.155 -126.056 -141.86 -286.421 13.3863 168.317 -30.0161 194.715 -352.149 PRESSAVG: 42947000 26.3671 -43.9217 17.9097 -43.9217 -4.17694 21.4515 17.9097 21.4515 -41.1838 GPRESSAVG: 42947000 23.6428 -41.569 17.5404 -43.9554 -5.08885 21.4158 18.2674 22.471 -40.8901 TIMING: 42947000 CPU: 17219, 0.0084274/step Wall: 17219, 0.0084274/step, 16.5107 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42947000 1874.6513 10486.9064 6806.1162 84.7707 -67625.4188 -644.3286 0.0000 0.0000 22155.8527 -26861.4501 313.0955 -49017.3028 -26683.7974 311.6917 -12.1889 -5.8694 310826.6604 -6.3312 -7.4454 PRESSURE: 42947500 -99.8365 160.879 118.735 160.879 608.157 -119.595 118.735 -119.595 81.0499 GPRESSURE: 42947500 -47.3705 165.306 31.9564 -88.5461 537.809 -87.4828 204.524 -4.38439 157.372 PRESSAVG: 42947500 3.433 -31.1262 -48.2047 -31.1262 -27.9432 25.7582 -48.2047 25.7582 6.39269 GPRESSAVG: 42947500 5.87545 -31.6235 -49.1256 -32.1283 -30.7175 23.1804 -48.0435 27.2894 7.14135 TIMING: 42947500 CPU: 17223.2, 0.00842662/step Wall: 17223.2, 0.00842662/step, 16.508 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42947500 1854.1425 10495.2242 6866.6002 89.7515 -67680.2078 -661.2551 0.0000 0.0000 21963.5098 -27072.2347 310.3774 -49035.7445 -26909.1789 311.8742 196.4568 215.9368 309405.1669 -6.0392 -5.9002 LDB: ============= START OF LOAD BALANCING ============== 17225.4 LDB: ============== END OF LOAD BALANCING =============== 17225.4 LDB: =============== DONE WITH MIGRATION ================ 17225.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17225.8 LDB: Largest compute 127 load 0.040236 is 13.5% of average load 0.297193 LDB: Average compute 0.010270 is 3.5% of average load 0.297193 LDB: TIME 17225.8 LOAD: AVG 0.297193 MAX 0.335379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17225.8 LOAD: AVG 0.297193 MAX 0.335379 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17225.8 LOAD: AVG 0.297193 MAX 0.313472 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17225.8 LDB: =============== DONE WITH MIGRATION ================ 17225.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42948000 -70.9149 45.2363 152.026 45.2363 -447.863 -23.5472 152.026 -23.5472 25.9131 GPRESSURE: 42948000 -26.6164 -8.05027 107.29 -80.9804 -471.41 37.852 -22.5893 127.532 80.5343 PRESSAVG: 42948000 51.3945 6.50252 -44.5285 6.50252 16.6356 -51.7156 -44.5285 -51.7156 34.5576 GPRESSAVG: 42948000 49.8468 10.1247 -42.6241 6.80367 18.2504 -49.5573 -45.2882 -52.4931 33.2129 TIMING: 42948000 CPU: 17227.4, 0.0084569/step Wall: 17227.4, 0.0084569/step, 16.5661 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42948000 1830.2617 10470.0222 6882.5102 82.7773 -67685.7744 -692.1004 0.0000 0.0000 22051.5640 -27060.7395 311.6218 -49112.3035 -26887.8971 310.7364 -164.2882 -139.1639 310203.6201 34.1959 33.7700 PRESSURE: 42948500 -579.017 48.0844 -224.127 48.0844 253.382 79.0802 -224.127 79.0802 -155.984 GPRESSURE: 42948500 -555.593 60.679 -208.66 24.8918 273.679 73.8946 76.2189 105.957 -78.4005 PRESSAVG: 42948500 22.975 -11.4051 15.2382 -11.4051 -11.4819 -4.30517 15.2382 -4.30517 18.0546 GPRESSAVG: 42948500 23.1744 -14.0921 14.8009 -10.0829 -12.8409 -3.50716 14.7893 -4.53915 17.8964 TIMING: 42948500 CPU: 17231.6, 0.00842823/step Wall: 17231.6, 0.00842823/step, 16.5088 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42948500 1957.8426 10496.7798 6908.8025 94.5897 -67629.3110 -580.1698 0.0000 0.0000 22118.4320 -26633.0343 312.5667 -48751.4663 -26465.5602 312.2715 -160.5398 -120.1048 310385.7560 9.8492 9.4100 PRESSURE: 42949000 153.807 -264.396 137.547 -264.396 -274.204 -99.4218 137.547 -99.4218 -385.132 GPRESSURE: 42949000 155.374 -189.712 112.508 -365.264 -234.418 -99.734 162.895 -85.4897 -277.106 PRESSAVG: 42949000 -10.2846 8.62128 52.2551 8.62128 66.5001 27.2982 52.2551 27.2982 -34.067 GPRESSAVG: 42949000 -10.953 8.83207 51.0267 10.7421 66.7189 25.6711 52.6361 28.0825 -35.7388 TIMING: 42949000 CPU: 17235.8, 0.0084419/step Wall: 17235.8, 0.0084419/step, 16.5344 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42949000 1864.1394 10417.1121 6918.2500 84.0183 -67518.9380 -761.1566 0.0000 0.0000 22003.6612 -26992.9135 310.9448 -48996.5747 -26815.3003 313.0187 -168.5096 -118.7167 310952.1521 7.3828 6.6757 LDB: ============= START OF LOAD BALANCING ============== 17238.9 LDB: ============== END OF LOAD BALANCING =============== 17238.9 LDB: =============== DONE WITH MIGRATION ================ 17238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17239.3 LDB: Largest compute 132 load 0.037438 is 12.6% of average load 0.296848 LDB: Average compute 0.010204 is 3.4% of average load 0.296848 LDB: TIME 17239.3 LOAD: AVG 0.296848 MAX 0.320786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17239.3 LOAD: AVG 0.296848 MAX 0.320786 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17239.3 LOAD: AVG 0.296848 MAX 0.312868 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17239.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17239.3 PRESSURE: 42949500 -524.575 203.434 341.037 203.434 -966.215 79.4395 341.037 79.4395 -202.446 GPRESSURE: 42949500 -478.988 84.455 379.424 107.39 -882.278 -50.5962 303.77 214.493 -253.903 PRESSAVG: 42949500 -10.9404 42.9034 38.4049 42.9034 35.8418 53.2762 38.4049 53.2762 -16.2675 GPRESSAVG: 42949500 -10.8864 43.0188 39.0249 42.3156 34.8511 53.6755 39.2462 54.1341 -15.1319 TIMING: 42949500 CPU: 17240, 0.00839553/step Wall: 17240, 0.00839553/step, 16.4424 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42949500 1877.8786 10339.4366 6876.9770 88.3577 -67438.8638 -812.8519 0.0000 0.0000 21833.6906 -27235.3751 308.5429 -49069.0657 -27071.5243 310.6604 -564.4123 -538.3897 311471.0674 2.8779 2.9443 WRITING COORDINATES TO DCD FILE AT STEP 42950000 WRITING COORDINATES TO RESTART FILE AT STEP 42950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42950000 100.47 11.342 -31.0035 11.342 491.323 94.5185 -31.0035 94.5185 252.714 GPRESSURE: 42950000 218.81 124.57 -54.08 96.7358 459.761 158.141 -180.689 102.897 205.104 PRESSAVG: 42950000 -22.0772 32.0319 -70.5902 32.0319 7.45889 -41.2253 -70.5902 -41.2253 21.2064 GPRESSAVG: 42950000 -22.4509 32.1079 -68.6891 32.1026 6.81006 -39.6786 -71.3606 -39.623 18.7188 TIMING: 42950000 CPU: 17244.2, 0.0084176/step Wall: 17244.2, 0.00841761/step, 16.4845 hours remaining, 3839.140625 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: 42950000 1837.9042 10313.2698 6868.4265 71.7563 -67941.2943 -364.0779 0.0000 0.0000 21813.3426 -27400.6728 308.2554 -49214.0154 -27233.0874 310.0380 281.5026 294.5584 309708.7860 2.1960 1.0260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42950000 PRESSURE: 42950500 143.029 138.806 0.822907 138.806 -221.375 -106.664 0.822907 -106.664 933.528 GPRESSURE: 42950500 128.562 -197.141 8.17298 133.677 -67.3277 -90.0222 106.032 -23.812 854.666 PRESSAVG: 42950500 18.7875 5.40448 -35.4683 5.40448 -21.1837 -7.21009 -35.4683 -7.21009 -9.94389 GPRESSAVG: 42950500 18.2802 5.37404 -36.5046 4.57375 -20.9419 -6.92299 -32.8893 -6.5856 -8.74203 TIMING: 42950500 CPU: 17248.5, 0.00844016/step Wall: 17248.5, 0.00844016/step, 16.5275 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42950500 1842.1664 10468.0653 6874.6050 83.6591 -67659.9281 -733.3327 0.0000 0.0000 21974.2229 -27150.5423 310.5288 -49124.7652 -26975.3112 309.4728 285.0608 305.3001 311015.4754 -4.1134 -3.8012 LDB: ============= START OF LOAD BALANCING ============== 17252.4 LDB: ============== END OF LOAD BALANCING =============== 17252.4 LDB: =============== DONE WITH MIGRATION ================ 17252.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17252.7 LDB: Largest compute 134 load 0.037791 is 12.8% of average load 0.295263 LDB: Average compute 0.010176 is 3.4% of average load 0.295263 LDB: TIME 17252.7 LOAD: AVG 0.295263 MAX 0.319468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17252.7 LOAD: AVG 0.295263 MAX 0.319468 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17252.7 LOAD: AVG 0.295263 MAX 0.310549 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17252.7 LDB: =============== DONE WITH MIGRATION ================ 17252.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42951000 542.856 190.575 232.472 190.575 160.146 -386.982 232.472 -386.982 698.18 GPRESSURE: 42951000 599.085 361.115 104.63 181.492 99.5789 -142.318 -15.9727 -212.426 737.267 PRESSAVG: 42951000 24.8498 8.64218 -9.37146 8.64218 21.8997 35.6697 -9.37146 35.6697 -7.35084 GPRESSAVG: 42951000 24.1303 7.91293 -10.5742 7.97221 21.7521 35.4517 -11.4186 34.893 -7.39764 TIMING: 42951000 CPU: 17252.7, 0.00842772/step Wall: 17252.7, 0.00842772/step, 16.502 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42951000 1833.2849 10398.4094 6850.6310 76.4435 -67682.6152 -464.9753 0.0000 0.0000 21993.1725 -26995.6494 310.7966 -48988.8219 -26829.7196 311.1480 467.0606 478.6434 311125.6886 13.1329 12.8283 PRESSURE: 42951500 24.764 -76.769 176.694 -76.769 -291.022 -161.031 176.694 -161.031 173.884 GPRESSURE: 42951500 -84.9892 78.954 -20.8786 71.8623 -142.051 -276.754 97.6876 130.927 246.85 PRESSAVG: 42951500 -30.8596 -3.46944 4.84185 -3.46944 26.5006 86.6402 4.84185 86.6402 -2.05872 GPRESSAVG: 42951500 -31.1589 -6.11256 4.50288 -4.73839 27.6928 86.0292 6.63226 88.5698 -3.21654 TIMING: 42951500 CPU: 17256.9, 0.00850856/step Wall: 17256.9, 0.00850856/step, 16.6591 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42951500 1844.4579 10346.1687 6864.9900 77.0209 -67646.6472 -633.0720 0.0000 0.0000 22141.2245 -27005.8573 312.8888 -49147.0818 -26830.7117 311.0454 -30.7911 6.6032 311908.7476 -2.1393 -2.2275 PRESSURE: 42952000 158.112 -268.792 330.217 -268.792 -576.799 204.739 330.217 204.739 259.327 GPRESSURE: 42952000 92.3141 -379.497 216.547 -414.07 -318.546 108.777 196.235 528.559 96.4502 PRESSAVG: 42952000 31.6756 -5.71938 34.9195 -5.71938 -47.8214 29.4026 34.9195 29.4026 -16.3508 GPRESSAVG: 42952000 30.1294 -4.69893 35.733 -5.54447 -48.6297 26.2291 34.7529 29.9713 -16.6386 TIMING: 42952000 CPU: 17261.2, 0.00848315/step Wall: 17261.2, 0.00848315/step, 16.6081 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42952000 1822.8702 10296.9456 6829.4228 94.1809 -67480.1139 -883.8122 0.0000 0.0000 21996.5683 -27323.9382 310.8446 -49320.5065 -27149.4078 309.7471 -53.1199 -43.2606 310613.1129 -10.8322 -11.7129 LDB: ============= START OF LOAD BALANCING ============== 17266 LDB: ============== END OF LOAD BALANCING =============== 17266 LDB: =============== DONE WITH MIGRATION ================ 17266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17266.3 LDB: Largest compute 130 load 0.042359 is 14.3% of average load 0.296195 LDB: Average compute 0.010215 is 3.4% of average load 0.296195 LDB: TIME 17266.3 LOAD: AVG 0.296195 MAX 0.324942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17266.3 LOAD: AVG 0.296195 MAX 0.324942 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17266.3 LOAD: AVG 0.296195 MAX 0.312166 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17266.3 LDB: =============== DONE WITH MIGRATION ================ 17266.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42952500 -5.18844 -12.4171 -332.571 -12.4171 168.53 -285.01 -332.571 -285.01 697.733 GPRESSURE: 42952500 -61.7045 -149.496 -225.925 -4.15133 233.131 -197.663 -273.463 -389.085 751.492 PRESSAVG: 42952500 69.264 21.4455 7.79739 21.4455 -22.1757 5.07766 7.79739 5.07766 3.68372 GPRESSAVG: 42952500 69.1974 22.3929 5.20211 20.7838 -22.107 7.56126 10.1084 2.21991 4.66617 TIMING: 42952500 CPU: 17265.4, 0.008518/step Wall: 17265.4, 0.008518/step, 16.6752 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42952500 1875.1530 10408.9818 6883.3183 84.1619 -67516.9916 -690.7615 0.0000 0.0000 22080.5886 -26875.5496 312.0319 -48956.1382 -26702.4917 310.2884 287.0248 307.6394 311050.0546 16.9240 17.2522 PRESSURE: 42953000 25.62 68.4969 -387.779 68.4969 -166.395 68.2993 -387.779 68.2993 -143.003 GPRESSURE: 42953000 142.833 55.1132 -191.814 -52.1417 -87.236 109.151 -207.99 -145.231 -276.29 PRESSAVG: 42953000 80.3097 28.7412 -15.4012 28.7412 -35.4428 8.86893 -15.4012 8.86893 -9.51699 GPRESSAVG: 42953000 79.1677 31.7925 -14.6724 28.916 -34.0023 7.0754 -15.1581 9.1916 -9.93483 TIMING: 42953000 CPU: 17269.7, 0.00844304/step Wall: 17269.7, 0.00844305/step, 16.5273 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42953000 1877.3305 10248.6081 6848.6647 83.8548 -67370.1524 -858.9000 0.0000 0.0000 21939.4524 -27231.1420 310.0375 -49170.5944 -27062.1089 311.3651 -94.5927 -73.5645 310431.4389 11.7833 11.7435 PRESSURE: 42953500 1080.29 192.512 51.8177 192.512 642.889 109.908 51.8177 109.908 69.9754 GPRESSURE: 42953500 1117.98 203.309 56.7962 37.8399 525.656 273.172 35.1629 148.661 192.475 PRESSAVG: 42953500 6.74221 73.4086 -49.9337 73.4086 6.6396 -29.8022 -49.9337 -29.8022 17.0843 GPRESSAVG: 42953500 4.80647 74.4736 -48.6008 71.4433 6.88646 -27.5881 -50.3851 -28.948 17.2998 TIMING: 42953500 CPU: 17273.9, 0.00850873/step Wall: 17273.9, 0.00850872/step, 16.6546 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42953500 1854.0275 10336.2718 6870.3508 67.3462 -67600.3950 -560.2329 0.0000 0.0000 22019.8970 -27012.7347 311.1743 -49032.6317 -26845.1865 310.6930 597.7174 612.0372 310061.7881 10.1554 9.6642 LDB: ============= START OF LOAD BALANCING ============== 17279.5 LDB: ============== END OF LOAD BALANCING =============== 17279.5 LDB: =============== DONE WITH MIGRATION ================ 17279.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17279.9 LDB: Largest compute 132 load 0.039573 is 13.4% of average load 0.295582 LDB: Average compute 0.010194 is 3.4% of average load 0.295582 LDB: TIME 17279.9 LOAD: AVG 0.295582 MAX 0.330544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17279.9 LOAD: AVG 0.295582 MAX 0.330544 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17279.9 LOAD: AVG 0.295582 MAX 0.311654 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17279.9 LDB: =============== DONE WITH MIGRATION ================ 17279.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42954000 20.5725 319.572 -429.559 319.572 298.263 -53.1568 -429.559 -53.1568 724.501 GPRESSURE: 42954000 195.967 158.897 -530.434 180.65 183.687 -28.7526 -158.711 4.71303 739.552 PRESSAVG: 42954000 -6.96052 25.7782 -59.2712 25.7782 -36.1792 -11.385 -59.2712 -11.385 -16.5842 GPRESSAVG: 42954000 -9.13724 27.5639 -59.7467 27.6984 -34.8794 -12.282 -57.2449 -11.2715 -16.2229 TIMING: 42954000 CPU: 17278.2, 0.00849393/step Wall: 17278.2, 0.00849393/step, 16.6245 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42954000 1788.2858 10510.3684 6868.5577 90.9059 -67848.5550 -500.0876 0.0000 0.0000 21845.8828 -27244.6419 308.7152 -49090.5247 -27084.0289 310.1094 347.7788 373.0684 309448.3681 -19.9080 -20.0798 PRESSURE: 42954500 402.793 -265.97 -19.3223 -265.97 617.14 388.289 -19.3223 388.289 651.851 GPRESSURE: 42954500 543.44 -254.825 -37.1811 -280.176 488.192 302.397 -55.861 369.227 738.429 PRESSAVG: 42954500 23.002 -52.6182 -64.2287 -52.6182 5.94334 -13.1094 -64.2287 -13.1094 8.91961 GPRESSAVG: 42954500 23.8692 -53.4181 -64.6456 -52.2345 6.35382 -14.7272 -60.6024 -12.5365 9.60358 TIMING: 42954500 CPU: 17282.4, 0.00847609/step Wall: 17282.4, 0.00847609/step, 16.5884 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42954500 1838.8387 10494.5193 6885.9715 90.2388 -67580.9951 -680.7248 0.0000 0.0000 21921.1030 -27031.0486 309.7782 -48952.1516 -26866.0382 311.3321 557.2612 590.0203 310746.7647 12.6216 13.2755 PRESSURE: 42955000 76.4306 -134.288 188.603 -134.288 -408.561 -262.748 188.603 -262.748 84.7015 GPRESSURE: 42955000 301.621 -63.9091 257.592 -477.617 -363.048 -194.586 -101.586 -429.906 -46.8617 PRESSAVG: 42955000 -13.3279 9.62413 -19.8551 9.62413 -15.1904 25.6327 -19.8551 25.6327 -8.18407 GPRESSAVG: 42955000 -11.7367 9.87991 -19.6862 10.2193 -15.8666 25.4685 -21.6214 23.4333 -7.81269 TIMING: 42955000 CPU: 17286.6, 0.00842041/step Wall: 17286.6, 0.00842041/step, 16.4783 hours remaining, 3839.140625 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: 42955000 1891.0269 10526.4847 6812.7198 83.0394 -67427.1819 -755.2903 0.0000 0.0000 21918.0007 -26951.2005 309.7343 -48869.2013 -26785.8480 310.9560 -82.4765 -36.0963 310843.8663 -12.2341 -11.8053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42955000 WRITING COORDINATES TO DCD FILE AT STEP 42955000 WRITING COORDINATES TO RESTART FILE AT STEP 42955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42955500 -34.4096 196.398 207.26 196.398 -397.669 176.541 207.26 176.541 597.924 GPRESSURE: 42955500 12.3373 110.093 330.42 -9.76457 -307.643 104.709 99.8447 -12.119 432.45 PRESSAVG: 42955500 -25.0525 20.5698 1.26263 20.5698 67.4247 45.6654 1.26263 45.6654 22.1347 GPRESSAVG: 42955500 -23.8925 21.1944 -0.633478 22.6309 67.9038 46.7281 1.38107 44.7074 22.2874 TIMING: 42955500 CPU: 17290.8, 0.0083726/step Wall: 17290.8, 0.0083726/step, 16.3835 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42955500 1910.7919 10426.5511 6877.0249 73.9244 -67719.1264 -729.3000 0.0000 0.0000 22083.5318 -27076.6022 312.0735 -49160.1341 -26903.7183 311.0819 55.2817 45.7149 310299.1065 21.5023 22.0996 LDB: ============= START OF LOAD BALANCING ============== 17293 LDB: ============== END OF LOAD BALANCING =============== 17293 LDB: =============== DONE WITH MIGRATION ================ 17293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17293.4 LDB: Largest compute 952 load 0.037797 is 12.8% of average load 0.295616 LDB: Average compute 0.010177 is 3.4% of average load 0.295616 LDB: TIME 17293.4 LOAD: AVG 0.295616 MAX 0.319493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17293.4 LOAD: AVG 0.295616 MAX 0.319493 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17293.4 LOAD: AVG 0.295616 MAX 0.311579 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17293.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17293.4 PRESSURE: 42956000 -685.448 -2.89906 -82.0818 -2.89906 234.759 236.133 -82.0818 236.133 -203.005 GPRESSURE: 42956000 -546.89 -117.803 22.303 1.20665 222.267 82.4337 -62.9414 148.527 -261.531 PRESSAVG: 42956000 -40.8151 -49.5527 -9.04805 -49.5527 70.9978 68.8484 -9.04805 68.8484 4.92914 GPRESSAVG: 42956000 -40.8715 -49.9014 -9.58201 -47.9174 70.3464 67.3286 -9.86467 71.7202 4.26439 TIMING: 42956000 CPU: 17295, 0.00844435/step Wall: 17295, 0.00844435/step, 16.5228 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42956000 1899.0921 10529.9752 6873.4012 90.0581 -67781.1839 -598.8605 0.0000 0.0000 21951.1355 -27036.3823 310.2026 -48987.5178 -26871.4789 310.5223 -217.8982 -195.3847 311487.6105 11.7040 11.2464 PRESSURE: 42956500 -61.2301 -210.404 36.8118 -210.404 -530.61 216.66 36.8118 216.66 -66.6346 GPRESSURE: 42956500 -80.2705 -162.95 48.4711 -230.359 -428.383 205.604 -123.86 159.362 -86.7928 PRESSAVG: 42956500 24.5445 -13.7728 58.3372 -13.7728 11.4961 27.2216 58.3372 27.2216 -3.25893 GPRESSAVG: 42956500 25.5724 -13.2621 56.124 -13.5276 11.432 27.8326 60.0401 26.6916 -2.65902 TIMING: 42956500 CPU: 17299.2, 0.00835255/step Wall: 17299.2, 0.00835255/step, 16.342 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42956500 1835.4013 10329.2435 6894.3199 84.9184 -67551.6910 -676.6796 0.0000 0.0000 22029.1928 -27055.2946 311.3056 -49084.4874 -26876.5160 311.1269 -219.4916 -198.4823 311249.9837 10.9272 11.4485 PRESSURE: 42957000 -296.075 -238.061 -21.6854 -238.061 673.595 -221.621 -21.6854 -221.621 596.418 GPRESSURE: 42957000 -71.381 -173.985 101.203 -49.7041 616.848 -242.984 -134.853 -118.007 565.136 PRESSAVG: 42957000 -2.21206 -65.3988 20.8208 -65.3988 -22.811 -34.9004 20.8208 -34.9004 -0.193494 GPRESSAVG: 42957000 -2.96063 -65.8779 21.289 -65.6468 -24.291 -35.2477 20.3568 -31.4504 0.0988633 TIMING: 42957000 CPU: 17303.4, 0.00838948/step Wall: 17303.4, 0.00838948/step, 16.4131 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42957000 1892.3401 10304.5108 6885.4249 74.7490 -67817.1853 -484.3700 0.0000 0.0000 21957.7375 -27186.7930 310.2959 -49144.5306 -27011.7557 310.6107 324.6460 370.2010 310407.4455 -8.4055 -9.0509 LDB: ============= START OF LOAD BALANCING ============== 17306.5 LDB: ============== END OF LOAD BALANCING =============== 17306.5 LDB: =============== DONE WITH MIGRATION ================ 17306.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17306.8 LDB: Largest compute 138 load 0.037587 is 12.7% of average load 0.296826 LDB: Average compute 0.010242 is 3.5% of average load 0.296826 LDB: TIME 17306.8 LOAD: AVG 0.296826 MAX 0.329926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17306.8 LOAD: AVG 0.296826 MAX 0.329926 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17306.8 LOAD: AVG 0.296826 MAX 0.312786 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17306.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17306.8 PRESSURE: 42957500 142.6 143.503 -75.6988 143.503 172.371 519.829 -75.6988 519.829 -79.2832 GPRESSURE: 42957500 115.852 -65.5463 110.184 212.102 154.689 502.726 27.1525 313.521 21.8591 PRESSAVG: 42957500 -40.7513 3.39926 8.10933 3.39926 14.451 12.6074 8.10933 12.6074 -37.2886 GPRESSAVG: 42957500 -40.2022 3.59468 7.2902 2.47867 15.4296 10.7349 8.31661 10.362 -37.0544 TIMING: 42957500 CPU: 17307.6, 0.00844822/step Wall: 17307.6, 0.00844822/step, 16.5268 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42957500 1896.1018 10294.5879 6861.5994 83.3408 -67619.7136 -691.0023 0.0000 0.0000 22155.3812 -27019.7048 313.0889 -49175.0859 -26840.0118 310.2256 78.5624 97.4666 310721.2700 -21.1963 -20.6090 PRESSURE: 42958000 -497.808 -17.7069 -173.032 -17.7069 -737.81 -276.364 -173.032 -276.364 33.4571 GPRESSURE: 42958000 -509.846 152.308 -417.299 -114.252 -672.9 -377.938 -221.401 -122.669 80.2076 PRESSAVG: 42958000 -28.2525 -15.6881 -76.479 -15.6881 29.7142 80.6452 -76.479 80.6452 39.3541 GPRESSAVG: 42958000 -29.1654 -15.8815 -75.4515 -16.6068 30.9549 81.4494 -78.0613 79.9573 39.5727 TIMING: 42958000 CPU: 17311.8, 0.0084142/step Wall: 17311.8, 0.0084142/step, 16.4591 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42958000 1933.1138 10399.0199 6899.6745 84.9994 -67675.9136 -813.1212 0.0000 0.0000 22115.8194 -27056.4079 312.5298 -49172.2273 -26887.8351 311.5810 -400.7205 -367.5129 311907.2183 13.6053 13.7874 PRESSURE: 42958500 362.882 81.3351 -269.121 81.3351 159.491 -80.8858 -269.121 -80.8858 179.912 GPRESSURE: 42958500 353.316 -184.09 -403.955 80.69 248.789 10.912 -227.558 -17.1409 114.669 PRESSAVG: 42958500 -55.5783 12.1293 13.8653 12.1293 78.0057 61.0632 13.8653 61.0632 -6.89558 GPRESSAVG: 42958500 -56.3126 12.1898 13.7976 12.2018 78.5725 60.149 15.6968 61.2309 -7.65915 TIMING: 42958500 CPU: 17316, 0.00844141/step Wall: 17316, 0.00844141/step, 16.5112 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42958500 1864.3899 10214.6663 6871.2671 87.5237 -67912.0818 -500.5121 0.0000 0.0000 22073.9655 -27300.7814 311.9384 -49374.7469 -27124.9126 310.3055 234.0949 238.9247 310747.9205 5.1773 4.8669 LDB: ============= START OF LOAD BALANCING ============== 17320 LDB: ============== END OF LOAD BALANCING =============== 17320 LDB: =============== DONE WITH MIGRATION ================ 17320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17320.3 LDB: Largest compute 3216 load 0.038093 is 12.8% of average load 0.296716 LDB: Average compute 0.010239 is 3.5% of average load 0.296716 LDB: TIME 17320.3 LOAD: AVG 0.296716 MAX 0.323106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17320.3 LOAD: AVG 0.296716 MAX 0.323106 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17320.3 LOAD: AVG 0.296716 MAX 0.312771 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17320.3 LDB: =============== DONE WITH MIGRATION ================ 17320.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42959000 95.094 7.52011 5.78538 7.52011 502.269 324.42 5.78538 324.42 -46.5497 GPRESSURE: 42959000 208.76 103.093 346.99 101.049 452.283 404.252 -1.56987 322.733 -134.29 PRESSAVG: 42959000 -48.7599 2.42565 -22.6536 2.42565 -10.4284 87.8598 -22.6536 87.8598 -36.1056 GPRESSAVG: 42959000 -47.7581 2.7651 -22.2853 4.30583 -11.4152 87.2836 -23.2071 89.5807 -34.6814 TIMING: 42959000 CPU: 17320.3, 0.00849533/step Wall: 17320.3, 0.00849533/step, 16.6154 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42959000 1859.9368 10366.6291 6880.6495 78.7264 -67537.1823 -826.8761 0.0000 0.0000 22179.1375 -26998.9792 313.4246 -49178.1167 -26826.8159 310.8969 183.6045 175.5841 311209.6014 -31.7646 -31.2849 PRESSURE: 42959500 399.468 -16.7843 -168.122 -16.7843 65.9981 -192.019 -168.122 -192.019 248.038 GPRESSURE: 42959500 431.63 70.611 -73.9032 -121.871 287.807 -194.982 -418.524 -250.328 54.8873 PRESSAVG: 42959500 -43.0861 -36.7382 18.303 -36.7382 48.2062 11.3029 18.303 11.3029 5.97127 GPRESSAVG: 42959500 -40.0957 -38.5458 18.1619 -35.2712 47.9846 12.6661 18.9114 9.70463 4.72236 TIMING: 42959500 CPU: 17324.5, 0.00844031/step Wall: 17324.5, 0.00844031/step, 16.5067 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42959500 1886.8101 10459.8004 6858.1572 76.6937 -67609.3829 -688.0404 0.0000 0.0000 21811.1798 -27204.7822 308.2248 -49015.9619 -27042.6255 311.5522 237.8349 258.1081 310439.8820 3.6971 4.2037 WRITING COORDINATES TO DCD FILE AT STEP 42960000 WRITING COORDINATES TO RESTART FILE AT STEP 42960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42960000 -262.684 -65.2131 -37.9853 -65.2131 60.7441 360.208 -37.9853 360.208 -549.732 GPRESSURE: 42960000 -254.266 79.3482 46.9086 -73.9145 98.6674 281.691 130.102 340.735 -574.27 PRESSAVG: 42960000 42.7286 5.16718 11.5995 5.16718 5.60624 -1.74385 11.5995 -1.74385 37.683 GPRESSAVG: 42960000 41.0111 5.26252 10.1581 3.96025 7.93648 -4.93043 10.1397 0.17169 37.0705 TIMING: 42960000 CPU: 17328.8, 0.00848912/step Wall: 17328.8, 0.00848912/step, 16.601 hours remaining, 3839.140625 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: 42960000 1881.5848 10283.9409 6819.0453 80.5998 -67912.7537 -597.3671 0.0000 0.0000 21863.3020 -27581.6480 308.9614 -49444.9500 -27408.2772 309.7371 -250.5574 -243.2897 310639.3772 28.6726 28.6727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42960000 LDB: ============= START OF LOAD BALANCING ============== 17333.5 LDB: ============== END OF LOAD BALANCING =============== 17333.5 LDB: =============== DONE WITH MIGRATION ================ 17333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17333.9 LDB: Largest compute 2940 load 0.038347 is 12.9% of average load 0.296973 LDB: Average compute 0.010206 is 3.4% of average load 0.296973 LDB: TIME 17333.9 LOAD: AVG 0.296973 MAX 0.321496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17333.9 LOAD: AVG 0.296973 MAX 0.321496 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17333.9 LOAD: AVG 0.296973 MAX 0.313179 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17333.9 LDB: =============== DONE WITH MIGRATION ================ 17333.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42960500 -465.013 -30.7662 -351.258 -30.7662 -94.9395 32.2687 -351.258 32.2687 128.202 GPRESSURE: 42960500 -501.703 27.6235 -357.907 -45.5665 -123.706 -45.1416 -355.773 123.109 277.197 PRESSAVG: 42960500 -7.06533 45.7027 0.43701 45.7027 11.8377 28.1361 0.43701 28.1361 2.4091 GPRESSAVG: 42960500 -6.92231 47.7098 1.31872 44.4516 14.5103 28.2221 0.231939 28.0659 2.66074 TIMING: 42960500 CPU: 17333, 0.00848569/step Wall: 17333, 0.00848569/step, 16.5931 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42960500 1939.4497 10329.6172 6885.2013 85.3816 -67623.0010 -732.1423 0.0000 0.0000 21993.6447 -27121.8488 310.8033 -49115.4935 -26946.8085 309.3581 -143.9167 -116.0707 310667.5173 2.3938 3.4163 PRESSURE: 42961000 50.1351 -186.778 -595.477 -186.778 382.409 -16.0585 -595.477 -16.0585 -230.267 GPRESSURE: 42961000 142.056 -198.619 -439.455 -184.952 352.438 20.6586 -432.925 -222.676 -211.876 PRESSAVG: 42961000 21.6565 -30.7003 35.6892 -30.7003 22.2209 5.44693 35.6892 5.44693 18.4355 GPRESSAVG: 42961000 22.328 -30.5697 36.3434 -29.9775 22.2311 3.42445 37.0357 5.8104 19.6102 TIMING: 42961000 CPU: 17337.2, 0.00840691/step Wall: 17337.2, 0.00840691/step, 16.4378 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42961000 1888.4195 10282.8078 6888.4303 88.6211 -67258.3880 -780.6446 0.0000 0.0000 21973.3098 -26917.4440 310.5159 -48890.7538 -26743.6215 311.7887 67.4258 94.2056 311032.6101 20.7710 21.3898 PRESSURE: 42961500 12.6078 -243.201 -217.869 -243.201 -950.799 -1.47716 -217.869 -1.47716 207.853 GPRESSURE: 42961500 -32.6721 -283.091 -171.213 -178.104 -666.995 190.723 -18.06 -135.855 51.4445 PRESSAVG: 42961500 -36.5037 15.7465 -85.9886 15.7465 -29.3832 11.4169 -85.9886 11.4169 -30.0215 GPRESSAVG: 42961500 -35.1199 15.597 -83.8236 15.059 -28.6151 9.95291 -84.9155 13.2438 -29.0434 TIMING: 42961500 CPU: 17341.4, 0.00844601/step Wall: 17341.4, 0.00844601/step, 16.5131 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42961500 1859.2891 10333.0588 6820.4116 96.0738 -67076.3529 -949.5562 0.0000 0.0000 22044.6862 -26872.3896 311.5246 -48917.0758 -26704.1369 312.3946 -243.4461 -216.0742 311916.6102 -31.9695 -30.9261 LDB: ============= START OF LOAD BALANCING ============== 17347 LDB: ============== END OF LOAD BALANCING =============== 17347 LDB: =============== DONE WITH MIGRATION ================ 17347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17347.4 LDB: Largest compute 137 load 0.036977 is 12.5% of average load 0.295763 LDB: Average compute 0.010195 is 3.4% of average load 0.295763 LDB: TIME 17347.4 LOAD: AVG 0.295763 MAX 0.323396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17347.4 LOAD: AVG 0.295763 MAX 0.323396 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17347.4 LOAD: AVG 0.295763 MAX 0.311719 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17347.4 LDB: =============== DONE WITH MIGRATION ================ 17347.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42962000 -396.066 -150.92 -140.092 -150.92 -74.8588 -213.671 -140.092 -213.671 -278.629 GPRESSURE: 42962000 -618.652 -140.072 -280.876 -257.259 160.624 -333.553 -37.349 -282.939 -183.856 PRESSAVG: 42962000 -43.7531 -7.67543 -16.1981 -7.67543 -26.6056 6.32784 -16.1981 6.32784 12.8185 GPRESSAVG: 42962000 -42.8254 -8.16008 -16.431 -7.29904 -27.7274 6.9865 -16.3641 5.78082 12.3217 TIMING: 42962000 CPU: 17345.7, 0.00846659/step Wall: 17345.7, 0.00846659/step, 16.5522 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42962000 1890.1199 10400.5864 6849.1595 86.7547 -67742.4154 -758.8906 0.0000 0.0000 22027.7856 -27246.9000 311.2858 -49274.6855 -27078.3976 311.3388 -249.8512 -213.9612 311010.1122 -19.1801 -19.4104 PRESSURE: 42962500 -575.433 90.7539 -397.409 90.7539 -4.70527 -34.5362 -397.409 -34.5362 -143.657 GPRESSURE: 42962500 -490.809 167.177 -376.624 -109.929 -10.7038 197.035 -354.633 -167.609 -91.6033 PRESSAVG: 42962500 -118.124 -81.0806 -79.2973 -81.0806 29.8197 40.466 -79.2973 40.466 21.5761 GPRESSAVG: 42962500 -118.689 -78.9176 -78.7526 -83.0351 31.9266 43.4214 -77.2973 42.6415 24.3304 TIMING: 42962500 CPU: 17349.9, 0.00845454/step Wall: 17349.9, 0.00845454/step, 16.5275 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42962500 1846.9731 10320.3646 6811.2570 86.3577 -67469.6007 -706.8775 0.0000 0.0000 21891.6358 -27219.8900 309.3618 -49111.5259 -27043.9275 310.6719 -241.2652 -197.7055 311038.9822 -22.2427 -20.8106 PRESSURE: 42963000 -127.447 219.137 -34.7708 219.137 179.663 400.638 -34.7708 400.638 -6.5576 GPRESSURE: 42963000 -40.121 159.22 -135.112 184.636 95.9232 182.292 86.3134 400.64 24.7113 PRESSAVG: 42963000 -26.6927 -27.3155 34.8391 -27.3155 37.0899 -43.1442 34.8391 -43.1442 11.4949 GPRESSAVG: 42963000 -27.1279 -28.2597 35.0623 -27.1829 35.2951 -45.8205 34.2704 -42.4561 13.2876 TIMING: 42963000 CPU: 17354.1, 0.00846767/step Wall: 17354.1, 0.00846767/step, 16.5519 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42963000 1885.6727 10412.7380 6824.9357 87.6325 -67534.0001 -645.2649 0.0000 0.0000 22038.8579 -26929.4283 311.4422 -48968.2862 -26756.7299 310.6169 15.2194 26.8378 311649.6974 7.2974 7.1516 PRESSURE: 42963500 -403.23 -55.1732 -268.473 -55.1732 -212.393 -110.605 -268.473 -110.605 875.906 GPRESSURE: 42963500 -353.682 -92.5025 -310.421 -1.99834 -115.456 22.913 -271.065 -200.92 833.974 PRESSAVG: 42963500 42.889 -83.0615 23.3181 -83.0615 -75.1446 87.3851 23.3181 87.3851 27.9224 GPRESSAVG: 42963500 41.5553 -82.7459 24.5415 -83.8449 -71.6716 89.2406 24.4158 87.2336 26.9484 TIMING: 42963500 CPU: 17358.3, 0.00840673/step Wall: 17358.3, 0.00840673/step, 16.4316 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42963500 1853.8609 10480.0090 6858.9424 82.5696 -67761.2551 -431.9242 0.0000 0.0000 22006.4955 -26911.3018 310.9849 -48917.7973 -26729.8688 312.1319 86.7612 121.6122 311170.6113 -1.4444 -1.0560 LDB: ============= START OF LOAD BALANCING ============== 17360.6 LDB: ============== END OF LOAD BALANCING =============== 17360.6 LDB: =============== DONE WITH MIGRATION ================ 17360.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17360.9 LDB: Largest compute 132 load 0.036539 is 12.3% of average load 0.296251 LDB: Average compute 0.010208 is 3.4% of average load 0.296251 LDB: TIME 17360.9 LOAD: AVG 0.296251 MAX 0.318895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17360.9 LOAD: AVG 0.296251 MAX 0.318895 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17360.9 LOAD: AVG 0.296251 MAX 0.312183 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17360.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17360.9 PRESSURE: 42964000 285.786 131.355 -287.003 131.355 -167.337 51.3495 -287.003 51.3495 -334.506 GPRESSURE: 42964000 266.048 89.5233 -39.0922 91.3302 -169.417 -7.93967 -271.272 -127.289 -219.304 PRESSAVG: 42964000 3.61977 -57.7719 -25.7799 -57.7719 -76.6084 11.26 -25.7799 11.26 -3.65325 GPRESSAVG: 42964000 2.44854 -57.5833 -26.6188 -56.256 -76.6411 10.1411 -22.7219 13.1522 -2.15792 TIMING: 42964000 CPU: 17362.5, 0.00841351/step Wall: 17362.5, 0.00841351/step, 16.4437 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42964000 1880.2042 10579.4338 6822.9983 82.9315 -67818.9968 -595.6030 0.0000 0.0000 22215.2667 -26833.7653 313.9352 -49049.0321 -26654.6019 312.5011 -72.0191 -40.8910 311096.9677 -25.5473 -25.4502 PRESSURE: 42964500 -127.272 107.932 -117.806 107.932 -484.257 -251.863 -117.806 -251.863 194.896 GPRESSURE: 42964500 -20.8951 81.5628 -109.838 -56.2137 -385.351 -256.459 -51.8974 -51.2353 80.0632 PRESSAVG: 42964500 19.6027 -35.5633 5.03969 -35.5633 -36.8276 24.6473 5.03969 24.6473 4.68807 GPRESSAVG: 42964500 20.1775 -36.7583 6.11463 -33.6973 -34.7047 26.2451 4.04169 24.0255 6.76394 TIMING: 42964500 CPU: 17366.7, 0.00838929/step Wall: 17366.7, 0.00838929/step, 16.3952 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42964500 1924.7782 10434.6207 6841.6794 96.1433 -67498.6722 -705.5790 0.0000 0.0000 22022.0607 -26884.9690 311.2049 -48907.0297 -26710.2376 312.6232 -138.8779 -108.7275 311765.6058 -4.1789 -2.5877 WRITING COORDINATES TO DCD FILE AT STEP 42965000 WRITING COORDINATES TO RESTART FILE AT STEP 42965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42965000 -287.094 32.8708 -128.155 32.8708 -262.516 37.0923 -128.155 37.0923 138.416 GPRESSURE: 42965000 -328.268 64.2963 -174.278 -38.3395 -222.041 76.1739 -144.011 -291.119 193.252 PRESSAVG: 42965000 -50.4276 54.1536 41.4039 54.1536 -0.269452 54.1652 41.4039 54.1652 19.0797 GPRESSAVG: 42965000 -48.0639 53.238 42.6503 52.7044 -1.38667 53.501 41.561 55.5031 19.5442 TIMING: 42965000 CPU: 17370.9, 0.0084407/step Wall: 17370.9, 0.0084407/step, 16.4945 hours remaining, 3839.140625 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: 42965000 1871.1738 10323.9986 6828.3189 82.9937 -67712.1943 -643.2326 0.0000 0.0000 22097.3110 -27151.6309 312.2683 -49248.9419 -26988.6769 311.8133 -137.0646 -119.0192 309260.4973 -10.5391 -9.9688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42965000 LDB: ============= START OF LOAD BALANCING ============== 17374 LDB: ============== END OF LOAD BALANCING =============== 17374 LDB: =============== DONE WITH MIGRATION ================ 17374 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17374.4 LDB: Largest compute 2942 load 0.038239 is 12.9% of average load 0.296121 LDB: Average compute 0.010184 is 3.4% of average load 0.296121 LDB: TIME 17374.4 LOAD: AVG 0.296121 MAX 0.323809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17374.4 LOAD: AVG 0.296121 MAX 0.323809 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17374.4 LOAD: AVG 0.296121 MAX 0.312056 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17374.4 LDB: =============== DONE WITH MIGRATION ================ 17374.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42965500 420.155 52.9405 -98.7094 52.9405 -120.134 265.617 -98.7094 265.617 -313.176 GPRESSURE: 42965500 381.184 -33.3247 -10.2455 14.3173 -186.398 274.808 9.6564 172.942 -297.047 PRESSAVG: 42965500 -32.9765 30.4619 36.6227 30.4619 -0.333166 14.1474 36.6227 14.1474 25.0614 GPRESSAVG: 42965500 -33.4651 33.8823 36.4701 28.6911 -0.525777 13.918 37.3864 13.4336 24.3929 TIMING: 42965500 CPU: 17375.2, 0.00845338/step Wall: 17375.2, 0.00845338/step, 16.5181 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42965500 1875.1705 10431.0738 6859.1776 77.4437 -67596.4234 -711.8670 0.0000 0.0000 21957.2995 -27108.1252 310.2897 -49065.4248 -26932.7537 311.2586 -4.3851 -34.0868 311138.8991 -2.7494 -3.1993 PRESSURE: 42966000 881.578 -245.741 196.78 -245.741 439.887 -414.41 196.78 -414.41 -210.35 GPRESSURE: 42966000 771.126 -103.719 293.745 -219.906 412.262 -342.746 175.874 -366.53 -80.6069 PRESSAVG: 42966000 -2.51238 18.177 6.32328 18.177 -7.13098 3.03655 6.32328 3.03655 -14.5224 GPRESSAVG: 42966000 -2.70263 16.9977 5.35276 17.5358 -8.58218 1.41201 6.66665 6.00112 -14.3478 TIMING: 42966000 CPU: 17379.3, 0.0083318/step Wall: 17379.3, 0.0083318/step, 16.2794 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42966000 1881.9888 10372.8688 6941.7862 76.0457 -67926.0139 -406.2904 0.0000 0.0000 21944.0705 -27115.5442 310.1027 -49059.6147 -26942.4949 311.3616 370.3717 367.5934 312617.5104 -8.0552 -8.5442 PRESSURE: 42966500 396.126 432.885 -175.76 432.885 93.2532 20.6564 -175.76 20.6564 -463.255 GPRESSURE: 42966500 330.23 365.023 -264.278 340.567 195.382 -25.5951 -94.8156 -17.9154 -388.671 PRESSAVG: 42966500 -30.3701 10.9632 -37.9352 10.9632 36.1104 58.2878 -37.9352 58.2878 0.585163 GPRESSAVG: 42966500 -29.7332 9.98115 -37.9412 8.43294 37.0503 59.3368 -39.1058 56.6389 -0.754781 TIMING: 42966500 CPU: 17383.5, 0.00838439/step Wall: 17383.5, 0.00838439/step, 16.381 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42966500 1883.9126 10382.0857 6892.5677 67.5539 -67693.7464 -641.1585 0.0000 0.0000 21762.5839 -27346.2011 307.5381 -49108.7850 -27179.0925 310.0755 8.7080 45.6471 311622.8586 2.1085 2.1874 LDB: ============= START OF LOAD BALANCING ============== 17387.4 LDB: ============== END OF LOAD BALANCING =============== 17387.4 LDB: =============== DONE WITH MIGRATION ================ 17387.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17387.8 LDB: Largest compute 138 load 0.039117 is 13.2% of average load 0.296734 LDB: Average compute 0.010212 is 3.4% of average load 0.296734 LDB: TIME 17387.8 LOAD: AVG 0.296734 MAX 0.324482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17387.8 LOAD: AVG 0.296734 MAX 0.324482 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17387.8 LOAD: AVG 0.296734 MAX 0.312974 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17387.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17387.8 PRESSURE: 42967000 -282.711 -157.427 -409.108 -157.427 727.786 -343.034 -409.108 -343.034 288.808 GPRESSURE: 42967000 -90.6063 -127.852 -576.66 91.296 753.418 -313.361 -437.39 -173.676 191.99 PRESSAVG: 42967000 20.386 23.5988 -74.7119 23.5988 8.57175 72.604 -74.7119 72.604 1.38036 GPRESSAVG: 42967000 18.4404 24.0237 -73.8621 24.1099 9.38811 72.2612 -76.3347 76.0028 -0.222998 TIMING: 42967000 CPU: 17387.8, 0.00845365/step Wall: 17387.8, 0.00845365/step, 16.5151 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42967000 1885.6198 10352.0386 6861.6661 91.2556 -67957.4982 -576.1053 0.0000 0.0000 21887.3680 -27455.6553 309.3014 -49343.0233 -27284.4193 309.5473 244.6277 284.9338 309755.0438 10.1127 9.2018 PRESSURE: 42967500 200.329 299.529 229.321 299.529 249.647 107.346 229.321 107.346 301.896 GPRESSURE: 42967500 130.292 423.108 250.044 216.947 195.454 167.108 322.644 -156.448 394.254 PRESSAVG: 42967500 15.9376 -3.01967 -22.0341 -3.01967 -58.5157 57.636 -22.0341 57.636 5.95653 GPRESSAVG: 42967500 15.5815 -0.500708 -19.6694 -3.16447 -58.2078 59.3876 -23.3486 57.1875 6.6407 TIMING: 42967500 CPU: 17391.9, 0.00834336/step Wall: 17391.9, 0.00834336/step, 16.2985 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42967500 1864.0138 10262.2491 6835.4159 75.9548 -67872.0437 -716.7126 0.0000 0.0000 21927.6644 -27623.4583 309.8709 -49551.1227 -27446.7946 309.6850 250.6240 239.9998 310000.3165 -12.2072 -11.9952 PRESSURE: 42968000 58.0971 164.052 -50.0274 164.052 -677.712 -207.973 -50.0274 -207.973 -273.668 GPRESSURE: 42968000 -5.77701 187.374 -80.0597 113.112 -581.785 -198.023 -213.533 -164.814 -252.52 PRESSAVG: 42968000 2.37527 6.55005 -2.71906 6.55005 15.3414 80.129 -2.71906 80.129 14.2701 GPRESSAVG: 42968000 3.6243 7.88708 -1.64393 6.29993 13.6646 81.2853 -1.9363 79.8518 16.4939 TIMING: 42968000 CPU: 17396.1, 0.00838357/step Wall: 17396.1, 0.00838357/step, 16.3759 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42968000 1844.8483 10417.1319 6871.7033 83.2118 -67765.8214 -693.7573 0.0000 0.0000 21934.9206 -27307.7628 309.9734 -49242.6834 -27140.0896 309.7301 -297.7609 -280.0272 310839.0555 10.6623 11.2609 LDB: ============= START OF LOAD BALANCING ============== 17400.9 LDB: ============== END OF LOAD BALANCING =============== 17400.9 LDB: =============== DONE WITH MIGRATION ================ 17400.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17401.2 LDB: Largest compute 131 load 0.038777 is 13.1% of average load 0.295805 LDB: Average compute 0.010187 is 3.4% of average load 0.295805 LDB: TIME 17401.2 LOAD: AVG 0.295805 MAX 0.314409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17401.2 LOAD: AVG 0.295805 MAX 0.314409 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17401.2 LOAD: AVG 0.295805 MAX 0.311311 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17401.2 LDB: =============== DONE WITH MIGRATION ================ 17401.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42968500 160.075 298.515 118.35 298.515 -364.328 -402.209 118.35 -402.209 314.605 GPRESSURE: 42968500 28.5729 316.867 19.8699 295.426 -373.914 -297.805 -3.58069 -395.32 585.355 PRESSAVG: 42968500 32.0532 29.8689 3.03799 29.8689 -16.8212 6.81868 3.03799 6.81868 5.36808 GPRESSAVG: 42968500 32.7071 29.791 4.39456 30.6822 -15.2744 6.61206 3.85477 9.52204 3.03105 TIMING: 42968500 CPU: 17400.3, 0.00840463/step Wall: 17400.3, 0.00840463/step, 16.4159 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42968500 1849.5313 10346.0338 6847.9085 88.0944 -67554.7316 -688.4900 0.0000 0.0000 21915.1457 -27196.5077 309.6940 -49111.6534 -27016.3631 310.1853 36.7840 80.0046 311630.6261 6.8667 6.8212 PRESSURE: 42969000 -238.652 11.7604 288.038 11.7604 201.051 302.487 288.038 302.487 689.387 GPRESSURE: 42969000 -79.881 -118.786 219.916 -47.7257 188.49 245.569 70.0578 448.566 587.047 PRESSAVG: 42969000 22.4404 70.3545 -5.78885 70.3545 1.66976 -19.7153 -5.78885 -19.7153 5.06013 GPRESSAVG: 42969000 23.4362 69.0472 -4.84286 69.5801 3.32613 -20.3246 -4.91851 -19.6686 4.57952 TIMING: 42969000 CPU: 17404.5, 0.00837415/step Wall: 17404.5, 0.00837415/step, 16.3552 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42969000 1859.8384 10253.1054 6838.3739 88.2318 -67759.4082 -557.2226 0.0000 0.0000 21786.3821 -27490.6991 307.8744 -49277.0813 -27316.8642 309.6540 217.2620 231.8853 311688.7961 9.7234 10.4473 PRESSURE: 42969500 -281.275 291.581 -259.358 291.581 -318.768 -39.8754 -259.358 -39.8754 -503.346 GPRESSURE: 42969500 -206.111 230.964 -324.193 206.748 -350.691 62.6014 -149.17 -42.3922 -479.263 PRESSAVG: 42969500 98.4695 26.3053 44.6288 26.3053 -40.6189 52.7275 44.6288 52.7275 -6.0316 GPRESSAVG: 42969500 98.7156 26.6012 42.5554 26.8802 -41.5973 52.122 45.5786 49.5522 -6.45169 TIMING: 42969500 CPU: 17408.7, 0.00840728/step Wall: 17408.7, 0.00840728/step, 16.4187 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42969500 1920.3860 10357.2051 6852.2623 87.1814 -67560.8873 -646.7347 0.0000 0.0000 21699.7602 -27290.8270 306.6503 -48990.5872 -27120.0567 309.0876 -367.7967 -345.3549 310094.9860 17.2730 16.8889 LDB: ============= START OF LOAD BALANCING ============== 17414.3 LDB: ============== END OF LOAD BALANCING =============== 17414.3 LDB: =============== DONE WITH MIGRATION ================ 17414.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17414.7 LDB: Largest compute 2942 load 0.039175 is 13.3% of average load 0.295578 LDB: Average compute 0.010169 is 3.4% of average load 0.295578 LDB: TIME 17414.7 LOAD: AVG 0.295578 MAX 0.322847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17414.7 LOAD: AVG 0.295578 MAX 0.322847 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17414.7 LOAD: AVG 0.295578 MAX 0.311783 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17414.7 LDB: =============== DONE WITH MIGRATION ================ 17414.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42970000 WRITING COORDINATES TO RESTART FILE AT STEP 42970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42970000 -648.171 588.699 249.011 588.699 23.115 -241.387 249.011 -241.387 122.952 GPRESSURE: 42970000 -486.134 419.828 59.1731 287.619 -66.5989 -130.635 42.2414 -282.273 95.5027 PRESSAVG: 42970000 29.766 49.4326 32.9429 49.4326 -17.2945 15.8701 32.9429 15.8701 -4.28593 GPRESSAVG: 42970000 27.4925 50.0783 34.4305 48.2085 -16.6978 14.527 31.6058 17.9945 -4.14178 TIMING: 42970000 CPU: 17413, 0.00850213/step Wall: 17413, 0.00850213/step, 16.6028 hours remaining, 3839.140625 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: 42970000 1816.5064 10331.2723 6828.8874 85.5812 -67795.0450 -536.6710 0.0000 0.0000 21901.1826 -27368.2861 309.4967 -49269.4687 -27194.1325 309.1423 -167.3682 -152.4102 312263.3652 2.7285 2.2176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42970000 PRESSURE: 42970500 -356.396 16.9957 -30.407 16.9957 -25.878 -331.729 -30.407 -331.729 -197.362 GPRESSURE: 42970500 -348.629 142.934 -52.2855 94.2544 81.4071 -211.703 -112.728 -194.711 -182.241 PRESSAVG: 42970500 10.0884 -18.0301 32.6625 -18.0301 -10.3572 21.2721 32.6625 21.2721 -21.4779 GPRESSAVG: 42970500 8.89826 -19.7417 34.2553 -16.8844 -11.7093 20.603 33.9812 22.0858 -18.8068 TIMING: 42970500 CPU: 17417.1, 0.00837205/step Wall: 17417.1, 0.00837205/step, 16.3476 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42970500 1874.5979 10313.3556 6872.3890 87.2262 -67835.0175 -610.2140 0.0000 0.0000 21969.9636 -27327.6992 310.4686 -49297.6628 -27158.0640 309.9957 -193.2119 -149.8211 310284.5322 -7.2489 -7.2059 PRESSURE: 42971000 462.082 -127.845 -54.8396 -127.845 -35.6833 -15.6285 -54.8396 -15.6285 -263.089 GPRESSURE: 42971000 246.658 -255.635 16.5153 -53.8739 67.6608 10.1253 -5.39545 -37.7984 -88.6078 PRESSAVG: 42971000 -45.6481 43.5179 -44.4579 43.5179 33.7196 -11.9244 -44.4579 -11.9244 -2.95571 GPRESSAVG: 42971000 -45.4769 42.4307 -45.7968 43.4223 33.2067 -12.4508 -43.4429 -12.6115 -1.32709 TIMING: 42971000 CPU: 17421.3, 0.00838243/step Wall: 17421.3, 0.00838242/step, 16.3667 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42971000 1905.8170 10240.5857 6787.7095 82.3169 -67625.1731 -670.7890 0.0000 0.0000 21859.9472 -27419.5859 308.9140 -49279.5331 -27245.9345 308.5134 54.4364 75.2371 309991.7926 -4.9614 -4.5324 PRESSURE: 42971500 -94.0681 -154.173 193.325 -154.173 -90.4973 249.99 193.325 249.99 -745.986 GPRESSURE: 42971500 32.7693 -56.9841 352.248 -177.244 -191.416 243.275 111.688 394.598 -730.299 PRESSAVG: 42971500 -36.9688 13.2631 14.5942 13.2631 15.4086 42.1026 14.5942 42.1026 -12.2202 GPRESSAVG: 42971500 -35.2393 15.924 15.1096 14.3392 15.4519 43.5676 15.3617 39.7334 -13.2095 TIMING: 42971500 CPU: 17425.5, 0.00842141/step Wall: 17425.5, 0.00842141/step, 16.4416 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42971500 1908.3725 10338.8889 6798.9963 82.7557 -67709.8869 -723.4020 0.0000 0.0000 21797.9941 -27506.2813 308.0385 -49304.2755 -27324.9239 309.0055 -310.1837 -296.3151 310821.3972 -11.2601 -10.9990 LDB: ============= START OF LOAD BALANCING ============== 17427.8 LDB: ============== END OF LOAD BALANCING =============== 17427.8 LDB: =============== DONE WITH MIGRATION ================ 17427.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17428.1 LDB: Largest compute 754 load 0.038329 is 12.9% of average load 0.296830 LDB: Average compute 0.010240 is 3.4% of average load 0.296830 LDB: TIME 17428.1 LOAD: AVG 0.29683 MAX 0.329221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17428.1 LOAD: AVG 0.29683 MAX 0.329221 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17428.1 LOAD: AVG 0.29683 MAX 0.312975 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17428.1 LDB: =============== DONE WITH MIGRATION ================ 17428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42972000 -187.52 242.33 -8.39609 242.33 528.956 213.086 -8.39609 213.086 533.136 GPRESSURE: 42972000 140.933 387.723 111.409 66.6621 454.513 177.068 -20.2272 44.3026 320.987 PRESSAVG: 42972000 -54.4127 23.6122 -27.1633 23.6122 3.6603 37.5291 -27.1633 37.5291 16.1781 GPRESSAVG: 42972000 -53.0667 23.4705 -26.5665 21.9315 2.61889 38.6114 -26.896 38.7401 15.5648 TIMING: 42972000 CPU: 17429.8, 0.0084918/step Wall: 17429.8, 0.0084918/step, 16.5779 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42972000 1896.8671 10347.3787 6853.4466 82.7284 -67806.3134 -588.8140 0.0000 0.0000 21865.9953 -27348.7113 308.9994 -49214.7066 -27171.5431 309.4860 291.5242 305.4775 311156.1597 -11.5248 -11.6277 PRESSURE: 42972500 -241.109 203.771 183.915 203.771 -46.5036 95.0599 183.915 95.0599 331.406 GPRESSURE: 42972500 -291.731 105.845 41.1413 -13.654 19.2238 65.612 280.428 -76.4342 329.487 PRESSAVG: 42972500 56.0256 41.0193 0.891105 41.0193 -18.0486 12.0904 0.891105 12.0904 9.77117 GPRESSAVG: 42972500 55.3934 41.0149 2.52402 41.0522 -16.752 12.6279 0.735233 14.1085 10.0484 TIMING: 42972500 CPU: 17434, 0.00847913/step Wall: 17434, 0.00847913/step, 16.552 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42972500 1880.0705 10529.2384 6870.0141 81.4692 -67767.9791 -590.8081 0.0000 0.0000 21935.3321 -27062.6629 309.9793 -48997.9951 -26886.2426 311.1408 14.5978 18.9934 312397.2458 15.9161 16.2300 PRESSURE: 42973000 -120.954 108.878 -226.481 108.878 282.901 -56.8745 -226.481 -56.8745 45.8668 GPRESSURE: 42973000 56.9558 33.3568 -126.228 -52.1312 161.038 -36.9836 -306.357 -86.365 82.5508 PRESSAVG: 42973000 7.993 8.04832 -1.98309 8.04832 -24.4435 -35.63 -1.98309 -35.63 4.52311 GPRESSAVG: 42973000 8.62994 6.41187 -1.34646 7.44849 -25.4749 -36.7185 -0.644101 -34.5016 4.36457 TIMING: 42973000 CPU: 17438.2, 0.00842237/step Wall: 17438.2, 0.00842237/step, 16.44 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42973000 1797.0453 10444.3542 6835.7482 87.9088 -67801.8463 -626.9479 0.0000 0.0000 22178.5076 -27085.2301 313.4157 -49263.7377 -26912.5332 311.3158 69.2712 100.1815 310528.0176 -3.9758 -4.1601 LDB: ============= START OF LOAD BALANCING ============== 17441.3 LDB: ============== END OF LOAD BALANCING =============== 17441.3 LDB: =============== DONE WITH MIGRATION ================ 17441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17441.7 LDB: Largest compute 754 load 0.037974 is 12.8% of average load 0.296334 LDB: Average compute 0.010220 is 3.4% of average load 0.296334 LDB: TIME 17441.7 LOAD: AVG 0.296334 MAX 0.318424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17441.7 LOAD: AVG 0.296334 MAX 0.318424 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17441.7 LOAD: AVG 0.296334 MAX 0.311827 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17441.7 LDB: =============== DONE WITH MIGRATION ================ 17441.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42973500 565.094 178.294 241.643 178.294 804.084 -444.947 241.643 -444.947 156.313 GPRESSURE: 42973500 561.583 251.713 51.4255 61.3019 781.98 -312.171 155.936 -401.18 119.794 PRESSAVG: 42973500 39.5008 60.3397 -53.2132 60.3397 -18.2096 -23.5345 -53.2132 -23.5345 33.1366 GPRESSAVG: 42973500 39.3786 58.039 -51.7166 62.2249 -18.6415 -23.2084 -54.1687 -24.0182 34.0161 TIMING: 42973500 CPU: 17442.5, 0.00845088/step Wall: 17442.5, 0.00845088/step, 16.4945 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42973500 1915.6081 10283.1179 6874.1916 70.0015 -67738.6933 -629.8273 0.0000 0.0000 22054.6428 -27170.9587 311.6653 -49225.6014 -26999.8005 310.3918 508.4970 487.7857 310484.0164 18.1426 18.2511 PRESSURE: 42974000 -1030.14 220.306 -131.8 220.306 -385.791 243.094 -131.8 243.094 -100.521 GPRESSURE: 42974000 -864.615 151.066 -82.6948 113.564 -544.528 86.6287 -165.898 346.361 -123.718 PRESSAVG: 42974000 -71.4103 28.8823 -34.3774 28.8823 23.0997 -10.8972 -34.3774 -10.8972 13.5537 GPRESSAVG: 42974000 -69.7541 27.5811 -35.7198 28.3544 21.5998 -11.5366 -32.8418 -7.93243 12.9047 TIMING: 42974000 CPU: 17446.7, 0.00845212/step Wall: 17446.7, 0.00845212/step, 16.4957 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42974000 1914.8106 10496.9161 6906.6400 80.3153 -67528.1970 -870.5438 0.0000 0.0000 21849.7779 -27150.2809 308.7702 -49000.0588 -26976.1208 311.0688 -505.4849 -510.9536 309967.6078 -11.5856 -11.7499 PRESSURE: 42974500 -72.8518 -187.423 468.455 -187.423 -542.025 -172.935 468.455 -172.935 -446.425 GPRESSURE: 42974500 -161.528 -25.6846 401.992 -278.708 -433.7 -231.555 411.324 -0.408007 -383.965 PRESSAVG: 42974500 -1.05057 -92.3503 48.8448 -92.3503 29.6781 36.9727 48.8448 36.9727 13.0649 GPRESSAVG: 42974500 -1.31167 -91.5208 50.2856 -92.0244 30.5113 37.3402 48.2463 33.8405 12.8988 TIMING: 42974500 CPU: 17451, 0.00854118/step Wall: 17451, 0.00854118/step, 16.6684 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42974500 1845.6909 10364.1765 6852.4976 72.9234 -67830.7369 -609.1905 0.0000 0.0000 22085.9816 -27218.6574 312.1082 -49304.6390 -27041.0655 310.7693 -353.7673 -326.3979 309681.8618 13.8975 14.0328 LDB: ============= START OF LOAD BALANCING ============== 17454.9 LDB: ============== END OF LOAD BALANCING =============== 17454.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17454.9 LDB: ============= START OF LOAD BALANCING ============== 17455.2 LDB: Largest compute 754 load 0.040335 is 13.6% of average load 0.296782 LDB: Average compute 0.010215 is 3.4% of average load 0.296782 LDB: TIME 17455.2 LOAD: AVG 0.296782 MAX 0.318827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17455.3 LOAD: AVG 0.296782 MAX 0.318827 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17455.3 LOAD: AVG 0.296782 MAX 0.312371 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17455.3 LDB: =============== DONE WITH MIGRATION ================ 17455.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42975000 -496.909 -360.586 -379.574 -360.586 159.46 -16.7425 -379.574 -16.7425 -219.453 GPRESSURE: 42975000 -604.199 -203.525 -395.566 -221.724 219.124 18.7144 -278.855 256.097 -157.405 PRESSAVG: 42975000 -50.3959 -25.9856 -2.19139 -25.9856 -37.772 19.6148 -2.19139 19.6148 1.71537 GPRESSAVG: 42975000 -50.3554 -27.791 -2.65871 -26.4181 -35.6244 19.4992 -0.785242 19.3113 -1.29008 TIMING: 42975000 CPU: 17455.2, 0.00851528/step Wall: 17455.2, 0.00851528/step, 16.6166 hours remaining, 3839.140625 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: 42975000 1901.4812 10276.1561 6807.2940 83.2283 -67614.7120 -744.1433 0.0000 0.0000 22023.9466 -27266.7491 311.2315 -49290.6957 -27087.4338 310.6156 -185.6341 -180.8267 311120.4289 -28.8175 -29.0900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42975000 WRITING COORDINATES TO DCD FILE AT STEP 42975000 WRITING COORDINATES TO RESTART FILE AT STEP 42975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42975500 -42.8951 117.301 -239.129 117.301 -49.1566 -89.8327 -239.129 -89.8327 -351.196 GPRESSURE: 42975500 8.71352 142.554 -63.8013 34.2913 -0.690738 -241.147 -410.002 -117.553 -355.003 PRESSAVG: 42975500 -48.3862 -29.6781 -29.4851 -29.6781 70.5597 61.6126 -29.4851 61.6126 4.73891 GPRESSAVG: 42975500 -47.1765 -30.6318 -29.1101 -32.1425 70.9373 60.7972 -29.4726 62.497 5.87666 TIMING: 42975500 CPU: 17459.4, 0.00835528/step Wall: 17459.4, 0.00835529/step, 16.3033 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42975500 1847.5477 10210.5012 6843.8061 84.7239 -67885.7036 -472.8527 0.0000 0.0000 21840.8936 -27531.0837 308.6447 -49371.9773 -27360.9803 309.7596 -147.7491 -115.6600 312019.3830 8.9708 9.8792 PRESSURE: 42976000 -408.6 -119.596 -64.7459 -119.596 -347.925 312.835 -64.7459 312.835 -501.49 GPRESSURE: 42976000 -210.092 0.366371 -132.015 24.1053 -425.503 363.992 -156.827 344.883 -595.827 PRESSAVG: 42976000 -26.3601 -10.8877 -16.9469 -10.8877 0.404996 -49.0332 -16.9469 -49.0332 -33.5045 GPRESSAVG: 42976000 -24.1146 -8.78147 -17.5838 -11.6597 -0.352306 -49.1741 -15.5434 -49.4759 -33.708 TIMING: 42976000 CPU: 17463.6, 0.008408/step Wall: 17463.6, 0.008408/step, 16.4049 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42976000 1898.4909 10526.2960 6822.5218 77.1458 -67951.5425 -510.2399 0.0000 0.0000 21819.0668 -27318.2611 308.3362 -49137.3278 -27140.9250 309.2637 -419.3383 -410.4742 311073.6623 -19.8199 -19.3917 LDB: ============= START OF LOAD BALANCING ============== 17468.4 LDB: ============== END OF LOAD BALANCING =============== 17468.4 LDB: =============== DONE WITH MIGRATION ================ 17468.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17468.7 LDB: Largest compute 754 load 0.040851 is 13.8% of average load 0.295786 LDB: Average compute 0.010214 is 3.5% of average load 0.295786 LDB: TIME 17468.7 LOAD: AVG 0.295786 MAX 0.320677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17468.7 LOAD: AVG 0.295786 MAX 0.320677 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17468.7 LOAD: AVG 0.295786 MAX 0.311693 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17468.7 LDB: =============== DONE WITH MIGRATION ================ 17468.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42976500 -581.882 55.6443 70.6439 55.6443 -25.9978 -191.742 70.6439 -191.742 -50.6443 GPRESSURE: 42976500 -524.051 -1.26724 67.7393 -62.0411 -39.7696 -43.0575 8.21624 -325.475 -56.6664 PRESSAVG: 42976500 -93.7535 -83.1313 3.61054 -83.1313 51.6427 43.023 3.61054 43.023 -12.3199 GPRESSAVG: 42976500 -93.9503 -82.9591 3.76468 -83.9012 52.382 43.6456 1.65593 43.8812 -10.9155 TIMING: 42976500 CPU: 17467.9, 0.00851452/step Wall: 17467.9, 0.00851452/step, 16.6116 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42976500 1826.7548 10493.9654 6799.4353 72.9924 -67715.6943 -756.7034 0.0000 0.0000 21999.4994 -27279.7504 310.8860 -49279.2498 -27110.7178 309.7696 -219.5081 -206.8290 312494.8633 -18.1436 -17.4946 PRESSURE: 42977000 -813.625 25.4326 -418.504 25.4326 21.6215 175.357 -418.504 175.357 126.922 GPRESSURE: 42977000 -768.137 57.7739 -364.888 -117.341 78.4911 78.5791 -352.483 105.753 50.1275 PRESSAVG: 42977000 -81.6571 -59.9874 13.6782 -59.9874 99.3149 84.0624 13.6782 84.0624 -7.45164 GPRESSAVG: 42977000 -82.7574 -60.1856 14.3387 -61.4821 98.3309 82.1135 12.2058 85.0446 -8.21022 TIMING: 42977000 CPU: 17472.1, 0.00837652/step Wall: 17472.1, 0.00837652/step, 16.3412 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42977000 1912.2906 10479.1165 6859.9738 76.8446 -67757.9451 -646.7744 0.0000 0.0000 21970.6535 -27105.8405 310.4784 -49076.4940 -26930.6212 310.2503 -221.6940 -213.1727 310569.2826 3.4020 2.4544 PRESSURE: 42977500 282.933 -183.947 -388.763 -183.947 -146.028 303.137 -388.763 303.137 -345.653 GPRESSURE: 42977500 154.099 -100.505 -413.213 64.5374 -48.7924 306.499 -468.432 526.814 -254.857 PRESSAVG: 42977500 -25.86 -20.5871 -46.4673 -20.5871 74.836 4.86839 -46.4673 4.86839 1.70339 GPRESSAVG: 42977500 -26.4413 -20.0629 -47.9584 -21.7613 74.8246 3.82795 -46.29 4.1725 1.4043 TIMING: 42977500 CPU: 17476.2, 0.00835703/step Wall: 17476.2, 0.00835703/step, 16.302 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42977500 1925.8707 10422.4983 6849.5792 74.6142 -67821.6438 -525.5591 0.0000 0.0000 21936.3104 -27138.3301 309.9931 -49074.6405 -26962.1598 310.8537 -69.5828 -49.8502 311922.2576 16.8931 16.5959 LDB: ============= START OF LOAD BALANCING ============== 17481.8 LDB: ============== END OF LOAD BALANCING =============== 17481.8 LDB: =============== DONE WITH MIGRATION ================ 17481.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17482.2 LDB: Largest compute 754 load 0.039356 is 13.3% of average load 0.296911 LDB: Average compute 0.010198 is 3.4% of average load 0.296911 LDB: TIME 17482.2 LOAD: AVG 0.296911 MAX 0.325827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17482.2 LOAD: AVG 0.296911 MAX 0.325827 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17482.2 LOAD: AVG 0.296911 MAX 0.312599 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17482.2 LDB: =============== DONE WITH MIGRATION ================ 17482.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42978000 837.578 45.4669 146.928 45.4669 574.294 184.123 146.928 184.123 893.052 GPRESSURE: 42978000 887.954 76.6745 139.566 24.1992 499.661 170.865 72.2711 204.315 912.576 PRESSAVG: 42978000 -15.2904 18.8693 -21.8056 18.8693 -28.3726 29.0743 -21.8056 29.0743 27.2068 GPRESSAVG: 42978000 -13.7275 20.0995 -21.4679 19.5996 -27.7461 30.3411 -22.564 29.5395 28.4346 TIMING: 42978000 CPU: 17480.5, 0.00845391/step Wall: 17480.5, 0.00845391/step, 16.4898 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42978000 1844.9036 10364.6445 6920.8115 80.3413 -67965.5747 -397.2255 0.0000 0.0000 21958.5181 -27193.5812 310.3069 -49152.0994 -27019.5403 311.5971 768.3083 766.7303 310877.3823 -5.4854 -4.3463 PRESSURE: 42978500 -1042.27 -110.829 -12.42 -110.829 -255.435 299.739 -12.42 299.739 -374.558 GPRESSURE: 42978500 -1000.05 -115.738 118.685 -60.1748 -219.356 64.7692 -77.8337 238.828 -405.448 PRESSAVG: 42978500 -30.2373 22.6946 -19.6368 22.6946 71.9756 43.3304 -19.6368 43.3304 -16.4319 GPRESSAVG: 42978500 -30.2192 21.5345 -20.9314 23.4477 70.2919 43.2126 -17.4444 44.5427 -16.3724 TIMING: 42978500 CPU: 17484.7, 0.00843706/step Wall: 17484.7, 0.00843705/step, 16.4558 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42978500 1842.4833 10367.5287 6902.3165 86.0531 -67689.7990 -712.2394 0.0000 0.0000 21844.5415 -27359.1153 308.6962 -49203.6568 -27191.8875 309.4767 -557.4202 -541.6180 311658.9824 8.4354 7.9001 PRESSURE: 42979000 -515.83 -420.798 -351.1 -420.798 -54.8128 139.211 -351.1 139.211 -469.072 GPRESSURE: 42979000 -306.554 -226.11 -431.86 -469.455 -157.857 169.558 -334.712 11.401 -463.534 PRESSAVG: 42979000 52.8163 15.9004 31.5694 15.9004 -38.6149 -23.7099 31.5694 -23.7099 0.347642 GPRESSAVG: 42979000 50.5063 16.6331 33.9879 15.7353 -39.1946 -22.8106 31.6946 -24.103 -0.685606 TIMING: 42979000 CPU: 17488.9, 0.00841657/step Wall: 17488.9, 0.00841657/step, 16.4147 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42979000 1886.7969 10249.1844 6924.4519 77.0862 -67986.3033 -485.6754 0.0000 0.0000 21829.9343 -27504.5250 308.4898 -49334.4593 -27336.9903 309.0766 -346.5715 -309.3151 311355.3982 4.8497 3.5421 PRESSURE: 42979500 -788.854 -211.829 193.265 -211.829 -168.541 282.462 193.265 282.462 365.359 GPRESSURE: 42979500 -768.296 -162.741 98.7319 -277.138 -156.924 174.932 195.443 244.149 377.142 PRESSAVG: 42979500 -33.8092 31.0788 -34.3762 31.0788 94.206 8.58753 -34.3762 8.58753 25.7216 GPRESSAVG: 42979500 -32.3392 31.6071 -35.3234 32.0994 94.029 10.2262 -32.9826 8.9501 26.2508 TIMING: 42979500 CPU: 17493.1, 0.00844123/step Wall: 17493.1, 0.00844123/step, 16.4616 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42979500 1883.0869 10428.1481 6852.2048 77.2096 -67871.1676 -599.3527 0.0000 0.0000 21786.6905 -27443.1804 307.8787 -49229.8709 -27276.8900 309.2055 -197.3455 -182.6927 310691.5045 28.7061 29.3135 LDB: ============= START OF LOAD BALANCING ============== 17495.3 LDB: ============== END OF LOAD BALANCING =============== 17495.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17495.3 LDB: ============= START OF LOAD BALANCING ============== 17495.7 LDB: Largest compute 754 load 0.040673 is 13.7% of average load 0.297446 LDB: Average compute 0.010225 is 3.4% of average load 0.297446 LDB: TIME 17495.7 LOAD: AVG 0.297446 MAX 0.324148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17495.7 LOAD: AVG 0.297446 MAX 0.324148 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17495.7 LOAD: AVG 0.297446 MAX 0.313197 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17495.7 LDB: =============== DONE WITH MIGRATION ================ 17495.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42980000 -201.644 -249.123 -33.5888 -249.123 81.411 37.6296 -33.5888 37.6296 -199.816 GPRESSURE: 42980000 -150.441 -93.7514 -66.8548 -417.858 26.1045 -93.9356 -191.208 -101.576 -151.563 PRESSAVG: 42980000 33.274 -35.0653 2.38667 -35.0653 2.77829 -2.13628 2.38667 -2.13628 29.4517 GPRESSAVG: 42980000 35.0248 -35.6069 2.61747 -34.4461 1.32457 -5.30741 2.39304 -0.900074 29.5621 TIMING: 42980000 CPU: 17497.4, 0.00850905/step Wall: 17497.4, 0.00850906/step, 16.5927 hours remaining, 3839.140625 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: 42980000 1823.1955 10385.2836 6859.5904 86.3147 -67816.5091 -658.8855 0.0000 0.0000 22035.8186 -27285.1918 311.3993 -49321.0104 -27108.6576 309.9119 -106.6831 -91.9667 310434.0253 21.8347 21.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42980000 WRITING COORDINATES TO DCD FILE AT STEP 42980000 WRITING COORDINATES TO RESTART FILE AT STEP 42980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42980500 -135.668 -711.81 157.975 -711.81 -141.837 -36.2885 157.975 -36.2885 901.79 GPRESSURE: 42980500 7.86855 -590.863 52.5992 -526.267 -40.6207 80.4735 257.411 -133.995 708.185 PRESSAVG: 42980500 -64.1134 8.53118 22.5886 8.53118 55.9632 65.6446 22.5886 65.6446 2.44153 GPRESSAVG: 42980500 -65.6786 7.49393 21.9134 7.58572 55.6693 67.848 23.652 67.2538 3.22899 TIMING: 42980500 CPU: 17501.6, 0.00846395/step Wall: 17501.6, 0.00846395/step, 16.5035 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42980500 1876.2675 10381.6620 6888.2021 87.0761 -67839.3351 -570.3669 0.0000 0.0000 22003.4350 -27173.0594 310.9417 -49176.4944 -27006.5892 310.1715 208.0950 225.1442 310842.9408 -1.9029 -2.2601 PRESSURE: 42981000 257.306 111.871 -147.822 111.871 -50.9199 334.356 -147.822 334.356 40.9015 GPRESSURE: 42981000 212.582 401.392 -202.156 120.416 -11.9173 275.507 -92.3293 209.42 136.704 PRESSAVG: 42981000 20.2347 42.427 18.2374 42.427 32.8943 30.5642 18.2374 30.5642 -6.66716 GPRESSAVG: 42981000 21.4021 43.4486 17.9114 44.5197 31.6904 30.0387 19.3146 27.67 -5.666 TIMING: 42981000 CPU: 17505.9, 0.00852216/step Wall: 17505.9, 0.00852216/step, 16.6159 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42981000 1897.4937 10376.2023 6889.2682 89.5516 -67707.3086 -672.6638 0.0000 0.0000 21917.6501 -27209.8064 309.7294 -49127.4565 -27041.3612 310.6968 82.4291 112.4562 310055.7120 15.4873 15.8088 LDB: ============= START OF LOAD BALANCING ============== 17508.9 LDB: ============== END OF LOAD BALANCING =============== 17508.9 LDB: =============== DONE WITH MIGRATION ================ 17508.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17509.3 LDB: Largest compute 2942 load 0.039469 is 13.3% of average load 0.296363 LDB: Average compute 0.010216 is 3.4% of average load 0.296363 LDB: TIME 17509.3 LOAD: AVG 0.296363 MAX 0.324802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17509.3 LOAD: AVG 0.296363 MAX 0.324802 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17509.3 LOAD: AVG 0.296363 MAX 0.31256 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17509.3 LDB: =============== DONE WITH MIGRATION ================ 17509.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42981500 301.727 -499.902 37.4187 -499.902 -76.6527 -129.618 37.4187 -129.618 166.685 GPRESSURE: 42981500 320.667 -433.552 19.7781 -583.385 -54.1272 -189.054 59.4392 -146.158 173.42 PRESSAVG: 42981500 58.8307 41.0602 -48.2789 41.0602 -29.3831 -7.52481 -48.2789 -7.52481 -25.8727 GPRESSAVG: 42981500 58.7226 41.1699 -45.9615 41.5291 -30.8426 -8.07294 -49.4062 -7.52024 -23.6965 TIMING: 42981500 CPU: 17510.1, 0.00847163/step Wall: 17510.1, 0.00847163/step, 16.5162 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42981500 1866.9941 10261.1237 6860.8310 91.5352 -67899.6368 -487.3798 0.0000 0.0000 21826.6515 -27479.8813 308.4434 -49306.5328 -27309.7440 308.8678 130.5863 146.6535 310718.1383 1.1917 1.3945 PRESSURE: 42982000 -549.446 -81.9326 -349.097 -81.9326 -288.133 416.266 -349.097 416.266 6.09464 GPRESSURE: 42982000 -534.46 -128.1 -271.113 -200.372 -87.5004 486.052 -291.042 190.515 -117.437 PRESSAVG: 42982000 5.63818 109.224 -41.6831 109.224 36.2226 18.9869 -41.6831 18.9869 19.9292 GPRESSAVG: 42982000 6.54145 109.65 -38.8902 108.54 37.7371 19.7482 -40.7074 18.5989 18.3664 TIMING: 42982000 CPU: 17514.3, 0.0084689/step Wall: 17514.3, 0.0084689/step, 16.5097 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42982000 1829.5788 10307.4105 6881.2319 90.1053 -67915.8222 -571.9703 0.0000 0.0000 21926.8330 -27452.6329 309.8591 -49379.4659 -27281.0054 309.4504 -277.1615 -246.4659 311315.8398 20.5966 20.8817 PRESSURE: 42982500 -576.608 15.6983 -9.823 15.6983 586.902 -218.258 -9.82299 -218.258 295.801 GPRESSURE: 42982500 -447.481 -56.4498 96.9324 123.105 549.953 -223.611 -15.4226 -112.779 263.65 PRESSAVG: 42982500 -29.0343 -14.3071 2.98366 -14.3071 5.65907 -9.93799 2.98366 -9.93799 -7.57937 GPRESSAVG: 42982500 -27.4992 -15.8767 4.79606 -14.127 4.20963 -7.76789 -0.170718 -10.8284 -6.77022 TIMING: 42982500 CPU: 17518.5, 0.00844968/step Wall: 17518.5, 0.00844968/step, 16.471 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42982500 1834.8277 10181.0088 6878.7280 83.8277 -67919.6295 -441.5935 0.0000 0.0000 22023.6749 -27359.1559 311.2277 -49382.8308 -27183.9953 309.4292 102.0316 122.0409 309659.0996 -10.3182 -10.0199 LDB: ============= START OF LOAD BALANCING ============== 17522.5 LDB: ============== END OF LOAD BALANCING =============== 17522.5 LDB: =============== DONE WITH MIGRATION ================ 17522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17522.8 LDB: Largest compute 2936 load 0.037809 is 12.8% of average load 0.296295 LDB: Average compute 0.010230 is 3.5% of average load 0.296295 LDB: TIME 17522.8 LOAD: AVG 0.296295 MAX 0.318256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17522.8 LOAD: AVG 0.296295 MAX 0.318256 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17522.8 LOAD: AVG 0.296295 MAX 0.312457 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17522.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17522.8 PRESSURE: 42983000 -277.624 -32.9184 353.364 -32.9184 16.4081 191.608 353.364 191.608 -287.654 GPRESSURE: 42983000 -167.781 -131.649 285.495 174.374 2.84335 -17.529 182.442 85.2687 -373.846 PRESSAVG: 42983000 2.35757 -0.176548 28.6175 -0.176548 24.794 20.9032 28.6175 20.9032 8.12143 GPRESSAVG: 42983000 2.978 -0.0905104 29.3044 0.885907 27.0091 22.0537 30.5186 19.5262 7.52699 TIMING: 42983000 CPU: 17522.8, 0.00852201/step Wall: 17522.8, 0.00852201/step, 16.6108 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42983000 1837.1370 10444.2680 6849.4551 75.2711 -67876.0295 -584.7973 0.0000 0.0000 22046.4251 -27208.2706 311.5492 -49254.6957 -27042.0861 310.7112 -182.9566 -179.5946 309976.6737 11.7577 12.5047 PRESSURE: 42983500 -243.675 -115.467 75.0517 -115.467 -271.173 -287.206 75.0517 -287.206 -10.3408 GPRESSURE: 42983500 -349.083 -272.456 80.1871 -0.126382 -71.8557 -209.893 110.781 -63.8682 -55.1182 PRESSAVG: 42983500 58.734 -51.7041 24.0728 -51.7041 -22.606 -80.2831 24.0728 -80.2831 17.5184 GPRESSAVG: 42983500 58.748 -51.1779 23.1927 -51.2266 -22.6041 -80.686 25.6429 -80.8689 18.3922 TIMING: 42983500 CPU: 17527, 0.00843756/step Wall: 17527, 0.00843756/step, 16.445 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42983500 1885.9776 10285.9565 6850.5014 75.8013 -67711.2719 -770.3487 0.0000 0.0000 22133.3845 -27249.9994 312.7780 -49383.3839 -27072.5629 310.3075 -175.0629 -158.6856 311691.4457 17.8821 18.1787 PRESSURE: 42984000 -67.7888 94.3808 -136.959 94.3808 -279.375 16.395 -136.959 16.395 730.285 GPRESSURE: 42984000 -19.2804 -56.5592 -8.04269 91.2284 -240.415 248.513 -143.536 -33.6182 628.568 PRESSAVG: 42984000 -63.1227 23.2631 -0.189655 23.2631 -1.48054 2.89874 -0.189655 2.89874 22.1676 GPRESSAVG: 42984000 -61.9922 20.2209 2.6013 19.6525 -2.61772 4.17487 -0.858432 3.35096 21.4219 TIMING: 42984000 CPU: 17531.3, 0.00847925/step Wall: 17531.3, 0.00847925/step, 16.5251 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42984000 1837.1924 10322.3787 6848.8294 64.9765 -67639.7393 -600.6894 0.0000 0.0000 21887.5740 -27279.4777 309.3044 -49167.0517 -27111.5574 310.6388 127.7071 122.9576 312285.3879 -14.1452 -14.3960 LDB: ============= START OF LOAD BALANCING ============== 17536 LDB: ============== END OF LOAD BALANCING =============== 17536 LDB: =============== DONE WITH MIGRATION ================ 17536 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17536.4 LDB: Largest compute 754 load 0.039688 is 13.4% of average load 0.295669 LDB: Average compute 0.010193 is 3.4% of average load 0.295669 LDB: TIME 17536.4 LOAD: AVG 0.295669 MAX 0.320617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17536.4 LOAD: AVG 0.295669 MAX 0.320617 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17536.4 LOAD: AVG 0.295669 MAX 0.311455 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17536.4 LDB: =============== DONE WITH MIGRATION ================ 17536.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42984500 -255.358 186.961 21.7259 186.961 -447.009 -103.544 21.7259 -103.544 -1045.38 GPRESSURE: 42984500 -348.383 89.4705 12.4411 34.7749 -316.029 -18.2309 -82.1309 -144.22 -1015.82 PRESSAVG: 42984500 9.88121 17.3963 -31.2997 17.3963 10.8822 8.42858 -31.2997 8.42858 11.5156 GPRESSAVG: 42984500 8.30692 18.4358 -30.6922 15.6115 12.1621 7.56203 -32.3673 6.65654 11.9195 TIMING: 42984500 CPU: 17535.5, 0.00847885/step Wall: 17535.5, 0.00847885/step, 16.5232 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42984500 1856.1023 10326.7056 6843.5126 80.0231 -67853.7845 -624.5545 0.0000 0.0000 22107.0674 -27264.9279 312.4061 -49371.9953 -27106.4064 310.0366 -582.5810 -560.0759 311950.0262 10.7597 10.7962 WRITING COORDINATES TO DCD FILE AT STEP 42985000 WRITING COORDINATES TO RESTART FILE AT STEP 42985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42985000 -446.324 -372.968 183.507 -372.968 -335.439 -300.75 183.507 -300.75 -203.828 GPRESSURE: 42985000 -570.451 -393.491 50.8574 -252.974 -205.075 -363.598 196.992 -423.86 -230.662 PRESSAVG: 42985000 -54.7817 16.4738 -60.9613 16.4738 31.8712 -36.4211 -60.9613 -36.4211 6.20887 GPRESSAVG: 42985000 -56.162 15.7547 -62.2277 16.2057 31.9524 -37.442 -59.8539 -36.7469 8.06562 TIMING: 42985000 CPU: 17539.8, 0.00850004/step Wall: 17539.8, 0.00850004/step, 16.5633 hours remaining, 3839.140625 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: 42985000 1930.4986 10228.6695 6840.4479 78.6419 -67673.6308 -782.5144 0.0000 0.0000 21886.7756 -27491.1118 309.2931 -49377.8874 -27323.3492 310.7880 -328.5302 -335.3956 311754.7783 -5.5672 -5.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42985000 PRESSURE: 42985500 -217.538 125.052 273.647 125.052 -176.739 14.26 273.647 14.26 560.358 GPRESSURE: 42985500 -224.841 20.5286 212.062 174.484 -226.01 -65.3371 151.314 44.2796 695.314 PRESSAVG: 42985500 33.0722 34.2473 58.4613 34.2473 -0.0208642 -24.9306 58.4613 -24.9306 17.4065 GPRESSAVG: 42985500 35.4889 33.6999 56.9025 33.2977 -1.3493 -24.9471 58.7745 -25.6621 16.2441 TIMING: 42985500 CPU: 17544, 0.00853998/step Wall: 17544, 0.00853998/step, 16.6399 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42985500 1874.2253 10326.2408 6843.3239 77.6959 -68079.6585 -498.2426 0.0000 0.0000 21803.0494 -27653.3660 308.1099 -49456.4153 -27467.8796 308.5547 55.3604 81.4876 309366.9676 16.8193 16.7945 LDB: ============= START OF LOAD BALANCING ============== 17549.6 LDB: ============== END OF LOAD BALANCING =============== 17549.6 LDB: =============== DONE WITH MIGRATION ================ 17549.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17550 LDB: Largest compute 754 load 0.038266 is 12.9% of average load 0.297586 LDB: Average compute 0.010235 is 3.4% of average load 0.297586 LDB: TIME 17550 LOAD: AVG 0.297586 MAX 0.31794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17550 LOAD: AVG 0.297586 MAX 0.31794 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17550 LOAD: AVG 0.297586 MAX 0.313659 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17550 LDB: =============== DONE WITH MIGRATION ================ 17550 Info: useSync: 1 useProxySync: 0 PRESSURE: 42986000 -144.607 131.01 -393.018 131.01 37.2347 397.606 -393.018 397.606 200.655 GPRESSURE: 42986000 -37.5534 47.3428 -415.775 115.765 -9.51324 398.392 -377.51 447.29 203.136 PRESSAVG: 42986000 -32.9695 -18.9488 -13.103 -18.9488 5.6201 -5.33713 -13.103 -5.33713 51.416 GPRESSAVG: 42986000 -33.859 -17.3593 -8.22658 -17.7227 7.81667 -7.66915 -15.1707 -7.34023 49.26 TIMING: 42986000 CPU: 17548.3, 0.00846132/step Wall: 17548.3, 0.00846132/step, 16.4855 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42986000 1924.9885 10297.5186 6882.0237 80.5341 -68379.0658 -388.2860 0.0000 0.0000 21984.5538 -27597.7330 310.6748 -49582.2868 -27427.7755 308.3929 31.0941 52.0230 309232.0911 8.0222 7.7392 PRESSURE: 42986500 -502.013 106.46 119.382 106.46 211.548 -274.103 119.382 -274.103 268.687 GPRESSURE: 42986500 -470.753 -46.1562 229.053 84.3488 303.593 -243.161 200.272 -305.367 167.667 PRESSAVG: 42986500 38.0425 46.4599 0.614676 46.4599 3.8662 -4.33936 0.614676 -4.33936 9.02702 GPRESSAVG: 42986500 36.6517 46.1283 -2.77846 45.9287 3.62541 -1.54977 2.51383 -4.33676 8.05825 TIMING: 42986500 CPU: 17552.5, 0.00849635/step Wall: 17552.5, 0.00849635/step, 16.5525 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42986500 1892.9633 10474.7883 6856.7051 85.3473 -67823.0020 -667.4591 0.0000 0.0000 21895.6649 -27284.9924 309.4187 -49180.6572 -27115.9431 310.1574 -7.2594 0.1690 311193.1605 16.9786 16.1118 PRESSURE: 42987000 -236.145 -119.742 204.664 -119.742 -388.512 314.899 204.664 314.899 42.2259 GPRESSURE: 42987000 -272.559 56.8642 162.253 -23.469 -247.901 289.772 349.43 344.812 23.7401 PRESSAVG: 42987000 -0.979107 59.5793 9.41517 59.5793 27.0466 -93.5919 9.41517 -93.5919 -5.37551 GPRESSAVG: 42987000 -0.729726 58.7494 10.3279 60.5002 27.6864 -94.6986 8.43006 -93.9239 -5.20879 TIMING: 42987000 CPU: 17556.7, 0.00841962/step Wall: 17556.7, 0.00841962/step, 16.4019 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42987000 1872.5487 10351.7045 6838.6578 84.7398 -67606.7986 -672.7786 0.0000 0.0000 22033.0276 -27098.8990 311.3598 -49131.9266 -26926.6196 310.8215 -194.1437 -165.5733 311594.7378 6.8973 7.2493 PRESSURE: 42987500 375.832 -106.267 78.494 -106.267 -86.5186 -101.618 78.494 -101.618 335.908 GPRESSURE: 42987500 389.829 -289.983 57.8251 -107.809 -26.5549 -48.6182 -148.769 -138.813 367.44 PRESSAVG: 42987500 -5.284 -29.9553 95.064 -29.9553 11.2551 -21.4992 95.064 -21.4992 8.95918 GPRESSAVG: 42987500 -5.50444 -27.8495 96.2042 -30.4206 10.2156 -20.8304 95.0121 -21.3771 8.29565 TIMING: 42987500 CPU: 17561, 0.00850788/step Wall: 17561, 0.00850788/step, 16.5726 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42987500 1847.5631 10339.0716 6837.8795 77.8880 -68080.6501 -347.9170 0.0000 0.0000 21893.3897 -27432.7752 309.3865 -49326.1649 -27265.5642 310.2119 208.4073 243.5713 310406.2414 4.9768 4.3356 LDB: ============= START OF LOAD BALANCING ============== 17563.2 LDB: ============== END OF LOAD BALANCING =============== 17563.2 LDB: =============== DONE WITH MIGRATION ================ 17563.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17563.5 LDB: Largest compute 754 load 0.037066 is 12.5% of average load 0.296617 LDB: Average compute 0.010211 is 3.4% of average load 0.296617 LDB: TIME 17563.6 LOAD: AVG 0.296617 MAX 0.325182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17563.6 LOAD: AVG 0.296617 MAX 0.325182 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17563.6 LOAD: AVG 0.296617 MAX 0.31288 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17563.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17563.6 PRESSURE: 42988000 -42.5273 -441.632 -289.941 -441.632 -238.909 222.984 -289.941 222.984 -698.225 GPRESSURE: 42988000 -53.7501 -297.54 -270.52 -286.452 -200.616 158.213 -188.222 263.165 -638.286 PRESSAVG: 42988000 16.1587 -15.5525 -27.1013 -15.5525 -8.24223 30.6988 -27.1013 30.6988 39.088 GPRESSAVG: 42988000 15.1135 -16.4181 -27.8606 -16.6467 -10.7904 30.3616 -27.8312 32.4143 39.399 TIMING: 42988000 CPU: 17565.2, 0.00854164/step Wall: 17565.2, 0.00854164/step, 16.6372 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42988000 1871.4227 10332.6529 6856.1228 83.6684 -67672.4177 -592.3701 0.0000 0.0000 21894.7957 -27226.1253 309.4064 -49120.9211 -27056.6854 308.8405 -326.5539 -297.5507 312025.0606 15.6681 14.5740 PRESSURE: 42988500 627.096 55.1458 -222.102 55.1458 105.747 28.6546 -222.102 28.6546 -280.86 GPRESSURE: 42988500 677.729 100.528 10.4596 102.532 -200.809 47.1502 -375.779 101.866 3.60009 PRESSAVG: 42988500 -10.4395 -53.045 -19.0059 -53.045 -4.55493 19.868 -19.0059 19.868 13.5787 GPRESSAVG: 42988500 -10.3111 -54.4674 -18.4599 -49.3761 -5.99378 19.4294 -18.4068 21.764 14.4384 TIMING: 42988500 CPU: 17569.5, 0.00856316/step Wall: 17569.5, 0.00856316/step, 16.6779 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42988500 1849.0001 10319.6276 6897.6995 74.8218 -67804.2124 -447.7838 0.0000 0.0000 21998.0046 -27112.8426 310.8649 -49110.8471 -26938.1688 311.2625 150.6609 160.1733 311302.8347 -0.4719 -0.6221 PRESSURE: 42989000 -70.743 162.071 -144.009 162.071 268.583 -77.5293 -144.009 -77.5293 181.06 GPRESSURE: 42989000 -87.08 -42.0875 -141.272 44.8476 379.024 -70.7364 -149.961 -54.7612 120.314 PRESSAVG: 42989000 10.119 29.112 12.0794 29.112 12.6367 -39.9709 12.0794 -39.9709 6.2679 GPRESSAVG: 42989000 9.36363 30.5685 14.3958 27.224 12.3381 -41.1155 11.3599 -39.6674 6.56078 TIMING: 42989000 CPU: 17573.8, 0.00849759/step Wall: 17573.8, 0.00849759/step, 16.5491 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42989000 1898.9993 10269.6930 6902.0318 95.8908 -67859.9023 -570.5371 0.0000 0.0000 22039.5469 -27224.2775 311.4520 -49263.8244 -27053.5347 311.1592 126.3000 137.4195 310406.6744 9.6745 9.4208 LDB: ============= START OF LOAD BALANCING ============== 17576.9 LDB: ============== END OF LOAD BALANCING =============== 17576.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17576.9 LDB: ============= START OF LOAD BALANCING ============== 17577.2 LDB: Largest compute 1334 load 0.039199 is 13.2% of average load 0.296347 LDB: Average compute 0.010204 is 3.4% of average load 0.296347 LDB: TIME 17577.2 LOAD: AVG 0.296347 MAX 0.31895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17577.2 LOAD: AVG 0.296347 MAX 0.31895 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17577.2 LOAD: AVG 0.296347 MAX 0.312572 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17577.2 LDB: =============== DONE WITH MIGRATION ================ 17577.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42989500 -22.0473 86.2154 -25.0009 86.2154 -95.4749 -51.6613 -25.0009 -51.6613 9.26245 GPRESSURE: 42989500 188.828 -112.569 -30.7639 149.387 -205.626 -121.852 -199.997 135.666 -35.7964 PRESSAVG: 42989500 -32.9262 17.5056 40.0624 17.5056 -19.7831 -4.81935 40.0624 -4.81935 -0.327169 GPRESSAVG: 42989500 -32.8528 16.8896 38.1619 17.7134 -18.5094 -4.20879 39.4312 -5.3951 0.791291 TIMING: 42989500 CPU: 17578, 0.00850349/step Wall: 17578, 0.00850349/step, 16.5594 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42989500 1854.2633 10344.8825 6865.9909 87.3339 -67631.4101 -602.0179 0.0000 0.0000 22022.6040 -27058.3534 311.2125 -49080.9574 -26887.6694 310.9496 -36.0866 -17.5316 310721.1896 -17.6788 -16.8570 PRESSURE: 42990000 555.05 169.451 -55.1397 169.451 -41.8145 244.273 -55.1397 244.273 6.94643 GPRESSURE: 42990000 409.398 403.005 -232.037 142.09 44.9872 165.787 202.769 271.107 16.9864 PRESSAVG: 42990000 5.16447 54.0761 -14.7193 54.0761 -51.5819 -12.0404 -14.7193 -12.0404 -5.92632 GPRESSAVG: 42990000 4.10108 56.0027 -12.6391 54.441 -52.6872 -14.7178 -14.5359 -12.8895 -6.03696 TIMING: 42990000 CPU: 17582.2, 0.00843455/step Wall: 17582.2, 0.00843454/step, 16.4239 hours remaining, 3839.140625 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: 42990000 1842.3302 10391.4299 6878.6120 81.4561 -68138.1220 -478.1588 0.0000 0.0000 21885.7985 -27536.6541 309.2793 -49422.4526 -27370.5626 310.3943 173.3941 157.1239 310364.2118 -17.4479 -18.2077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42990000 WRITING COORDINATES TO DCD FILE AT STEP 42990000 WRITING COORDINATES TO RESTART FILE AT STEP 42990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42990500 -226.473 -60.0713 -64.4248 -60.0713 275.285 -132.791 -64.4248 -132.791 339.901 GPRESSURE: 42990500 -177.281 9.57902 -127.065 49.0053 237.732 -226.001 -47.6256 -106.818 367.376 PRESSAVG: 42990500 -27.6499 -24.3141 19.4215 -24.3141 44.0759 -50.6528 19.4215 -50.6528 2.41009 GPRESSAVG: 42990500 -29.0529 -23.6303 18.1691 -22.5303 45.3958 -51.4822 20.6266 -48.8144 1.81643 TIMING: 42990500 CPU: 17586.5, 0.00846613/step Wall: 17586.5, 0.00846613/step, 16.4843 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42990500 1902.6639 10445.9347 6881.7998 79.5139 -68070.1993 -556.8056 0.0000 0.0000 21876.3057 -27440.7868 309.1451 -49317.0925 -27281.1602 308.5431 129.5712 142.6090 310472.6309 6.2787 6.0531 LDB: ============= START OF LOAD BALANCING ============== 17590.4 LDB: ============== END OF LOAD BALANCING =============== 17590.4 LDB: =============== DONE WITH MIGRATION ================ 17590.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17590.7 LDB: Largest compute 132 load 0.039628 is 13.4% of average load 0.296377 LDB: Average compute 0.010191 is 3.4% of average load 0.296377 LDB: TIME 17590.8 LOAD: AVG 0.296377 MAX 0.321761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17590.8 LOAD: AVG 0.296377 MAX 0.321761 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17590.8 LOAD: AVG 0.296377 MAX 0.312498 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17590.8 LDB: =============== DONE WITH MIGRATION ================ 17590.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42991000 -131.535 31.4791 195.569 31.4791 -195.705 107.548 195.569 107.548 -138.839 GPRESSURE: 42991000 -171.426 -36.145 162.724 -37.1706 -125.188 -82.761 241.898 8.11547 -138.831 PRESSAVG: 42991000 -0.50469 36.6011 -44.8812 36.6011 50.1554 20.7021 -44.8812 20.7021 6.5219 GPRESSAVG: 42991000 -1.30837 32.9724 -42.657 37.1349 49.881 21.131 -45.4917 18.1641 7.23351 TIMING: 42991000 CPU: 17590.7, 0.00849179/step Wall: 17590.7, 0.00849179/step, 16.5331 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42991000 1895.4452 10368.7232 6914.5992 78.8666 -67572.1372 -714.3760 0.0000 0.0000 21780.6246 -27248.2544 307.7930 -49028.8790 -27071.6174 310.6686 -155.3599 -145.1485 311611.1010 18.7242 18.6020 PRESSURE: 42991500 248.703 226.487 234.712 226.487 -511.932 75.7966 234.712 75.7966 185.713 GPRESSURE: 42991500 215.16 35.9456 157.22 181.843 -398.63 74.6567 399.727 -162.477 110.967 PRESSAVG: 42991500 -37.5092 -25.965 -0.454364 -25.965 25.7467 18.1015 -0.454364 18.1015 -40.6305 GPRESSAVG: 42991500 -37.4784 -21.5991 -1.83849 -26.2686 24.8619 18.3175 1.81836 18.0076 -41.1258 TIMING: 42991500 CPU: 17594.9, 0.00833907/step Wall: 17594.9, 0.00833907/step, 16.2346 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42991500 1884.3046 10402.6013 6885.9130 95.3303 -67938.9554 -644.7418 0.0000 0.0000 21723.0506 -27592.4975 306.9794 -49315.5481 -27422.6955 308.8165 -25.8386 -24.1677 311078.8750 -17.4643 -17.9141 PRESSURE: 42992000 280.629 564.094 -228.718 564.094 382.863 -262.737 -228.718 -262.737 419.716 GPRESSURE: 42992000 363.984 626.758 -245.225 523.808 367.795 -77.6111 -165.633 -268.677 349.28 PRESSAVG: 42992000 7.8703 -10.1567 23.396 -10.1567 14.0181 7.32588 23.396 7.32588 -13.2892 GPRESSAVG: 42992000 8.10291 -12.7457 24.2407 -7.76775 14.2156 7.34608 20.7154 7.21562 -12.8142 TIMING: 42992000 CPU: 17599.1, 0.00840081/step Wall: 17599.1, 0.00840081/step, 16.3536 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42992000 1843.6959 10382.0687 6878.6168 84.9936 -67948.2966 -476.0077 0.0000 0.0000 21749.0973 -27485.8320 307.3475 -49234.9293 -27319.1608 309.0246 361.0694 360.3528 309886.1537 2.8664 3.1681 LDB: ============= START OF LOAD BALANCING ============== 17603.8 LDB: ============== END OF LOAD BALANCING =============== 17603.8 LDB: =============== DONE WITH MIGRATION ================ 17603.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17604.2 LDB: Largest compute 754 load 0.043359 is 14.6% of average load 0.296672 LDB: Average compute 0.010227 is 3.4% of average load 0.296672 LDB: TIME 17604.2 LOAD: AVG 0.296672 MAX 0.323217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17604.2 LOAD: AVG 0.296672 MAX 0.323217 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17604.2 LOAD: AVG 0.296672 MAX 0.312799 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17604.2 LDB: =============== DONE WITH MIGRATION ================ 17604.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42992500 -321.351 81.1386 -139.892 81.1386 -143.867 -402.683 -139.892 -402.683 -52.7532 GPRESSURE: 42992500 -241.984 30.7048 -167.414 116.623 -108.264 -307.617 -204.736 -433.009 -219.827 PRESSAVG: 42992500 -5.36114 -43.6756 -6.36729 -43.6756 -12.3328 39.329 -6.36729 39.329 -2.4735 GPRESSAVG: 42992500 -6.93605 -43.1671 -6.9621 -44.5268 -10.3615 39.6493 -5.76902 37.8565 -3.6954 TIMING: 42992500 CPU: 17603.3, 0.00842573/step Wall: 17603.3, 0.00842573/step, 16.4009 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42992500 1847.2381 10353.4637 6939.6143 76.7746 -67926.5943 -685.8004 0.0000 0.0000 21842.6009 -27552.7030 308.6688 -49395.3039 -27392.3906 309.0417 -172.6571 -190.0250 309176.8178 -6.7225 -6.9977 PRESSURE: 42993000 35.822 -35.201 118.169 -35.201 -272.897 -145.44 118.169 -145.44 335.199 GPRESSURE: 42993000 -105.83 -289.494 353.241 -197.409 -163.332 -159.577 -2.68448 -86.2292 384.44 PRESSAVG: 42993000 9.69148 -86.4299 -21.7347 -86.4299 16.1622 43.3693 -21.7347 43.3693 -5.17165 GPRESSAVG: 42993000 8.9521 -87.5483 -19.9484 -87.1453 15.0252 44.4228 -20.7679 43.1721 -5.47195 TIMING: 42993000 CPU: 17607.5, 0.00839323/step Wall: 17607.5, 0.00839323/step, 16.3365 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42993000 1858.3815 10262.2539 6836.2795 86.1603 -67665.2069 -628.1336 0.0000 0.0000 21804.9373 -27445.3280 308.1366 -49250.2653 -27279.1423 308.4940 32.7080 38.4260 310181.4650 6.8940 6.1684 PRESSURE: 42993500 2.22476 -10.4384 247.484 -10.4384 -206.371 329.262 247.484 329.262 195.942 GPRESSURE: 42993500 -31.7352 -158.644 179.245 -43.4774 -260.687 418.067 98.3629 241.115 311.881 PRESSAVG: 42993500 -7.36111 -20.2778 -87.9053 -20.2778 2.01731 -18.7815 -87.9053 -18.7815 4.73369 GPRESSAVG: 42993500 -6.65321 -19.2068 -88.4075 -20.4142 3.00473 -18.7399 -86.5967 -18.7408 3.00091 TIMING: 42993500 CPU: 17611.7, 0.00838472/step Wall: 17611.7, 0.00838472/step, 16.3188 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42993500 1870.3253 10343.3326 6788.3934 77.2316 -67837.7274 -555.6928 0.0000 0.0000 21996.7365 -27317.4008 310.8470 -49314.1374 -27139.3196 309.7016 -2.7347 6.4864 310626.6515 -0.2034 -0.2159 LDB: ============= START OF LOAD BALANCING ============== 17617.3 LDB: ============== END OF LOAD BALANCING =============== 17617.3 LDB: =============== DONE WITH MIGRATION ================ 17617.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17617.6 LDB: Largest compute 754 load 0.043572 is 14.7% of average load 0.296431 LDB: Average compute 0.010196 is 3.4% of average load 0.296431 LDB: TIME 17617.6 LOAD: AVG 0.296431 MAX 0.324014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17617.6 LOAD: AVG 0.296431 MAX 0.324014 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17617.6 LOAD: AVG 0.296431 MAX 0.312325 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17617.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17617.6 PRESSURE: 42994000 352.82 341.191 -35.3251 341.191 408.626 -7.5546 -35.3251 -7.5546 -440.495 GPRESSURE: 42994000 478.246 183.98 128.558 370.19 360.606 291.554 7.94057 -233.922 -437.885 PRESSAVG: 42994000 -64.3628 -27.209 22.7779 -27.209 108.097 18.5352 22.7779 18.5352 -0.911991 GPRESSAVG: 42994000 -62.5768 -25.8527 22.6319 -28.2093 107.846 18.197 25.3884 17.3118 -3.13964 TIMING: 42994000 CPU: 17615.9, 0.00837771/step Wall: 17615.9, 0.00837771/step, 16.304 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42994000 1907.8133 10376.9831 6852.5106 81.0124 -67757.6966 -732.5238 0.0000 0.0000 21990.7542 -27281.1469 310.7625 -49271.9010 -27114.3781 309.8845 106.9837 133.6558 310818.0083 14.2742 14.0432 PRESSURE: 42994500 -58.288 -243.655 211.321 -243.655 38.2195 -25.6134 211.321 -25.6134 676.45 GPRESSURE: 42994500 -16.1755 -189.496 398.083 -359.842 95.1589 91.1242 -108.476 -143.058 591.636 PRESSAVG: 42994500 25.5165 -44.2566 33.8153 -44.2566 -48.2229 35.3542 33.8153 35.3542 1.85846 GPRESSAVG: 42994500 24.988 -44.2627 33.2888 -45.0174 -48.176 35.8365 32.9485 34.1373 0.661871 TIMING: 42994500 CPU: 17620, 0.00833634/step Wall: 17620, 0.00833634/step, 16.2223 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42994500 1818.8809 10313.0546 6839.8715 77.8908 -67975.6274 -531.5170 0.0000 0.0000 22029.2865 -27428.1601 311.3070 -49457.4466 -27254.9042 310.5176 218.7937 223.5398 310979.4273 -6.9493 -7.5087 WRITING COORDINATES TO DCD FILE AT STEP 42995000 WRITING COORDINATES TO RESTART FILE AT STEP 42995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42995000 -298.716 8.52541 -165.935 8.52541 -14.3242 -239.341 -165.935 -239.341 69.4446 GPRESSURE: 42995000 -172.333 120.109 -168.503 -95.4036 -60.2224 -171.719 -157.068 -388.077 116.447 PRESSAVG: 42995000 35.5135 -73.9882 38.9092 -73.9882 -21.9345 -10.9182 38.9092 -10.9182 16.2882 GPRESSAVG: 42995000 35.176 -74.7611 41.83 -73.4146 -22.2126 -11.6337 38.9294 -11.2456 16.2468 TIMING: 42995000 CPU: 17624.2, 0.00840266/step Wall: 17624.2, 0.00840266/step, 16.3502 hours remaining, 3839.140625 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: 42995000 1937.0866 10408.0035 6815.0925 77.2450 -67778.4023 -689.2503 0.0000 0.0000 21859.2764 -27370.9485 308.9045 -49230.2249 -27212.1737 310.1573 -81.1984 -38.7025 311143.7390 9.9557 9.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42995000 PRESSURE: 42995500 -145.78 -260.593 241.397 -260.593 -386.754 -361.331 241.397 -361.331 604.438 GPRESSURE: 42995500 16.8837 -357.132 213.905 -89.4327 -386.514 -461.815 142.099 -445.149 542.554 PRESSAVG: 42995500 28.7432 -56.9231 -19.4088 -56.9231 14.5514 -59.1803 -19.4088 -59.1803 14.9345 GPRESSAVG: 42995500 28.6654 -58.2388 -17.601 -58.0262 14.5533 -58.8268 -17.9308 -58.2766 14.0884 TIMING: 42995500 CPU: 17628.5, 0.00840499/step Wall: 17628.5, 0.00840499/step, 16.3535 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42995500 1898.4659 10286.2802 6843.1060 92.7307 -67952.5686 -635.8113 0.0000 0.0000 21949.2267 -27518.5704 310.1756 -49467.7971 -27353.8796 309.8815 23.9680 57.6411 309437.9754 19.4097 19.1024 LDB: ============= START OF LOAD BALANCING ============== 17630.7 LDB: ============== END OF LOAD BALANCING =============== 17630.7 LDB: =============== DONE WITH MIGRATION ================ 17630.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17631 LDB: Largest compute 754 load 0.038779 is 13.1% of average load 0.297104 LDB: Average compute 0.010256 is 3.5% of average load 0.297104 LDB: TIME 17631 LOAD: AVG 0.297104 MAX 0.326666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17631 LOAD: AVG 0.297104 MAX 0.326666 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17631 LOAD: AVG 0.297104 MAX 0.313358 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17631 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17631 PRESSURE: 42996000 417.102 150.832 -87.0303 150.832 106.255 -161.945 -87.0303 -161.945 -169.74 GPRESSURE: 42996000 466.936 48.1408 -259.882 137.153 40.5834 -136.371 2.87083 121.695 -88.7691 PRESSAVG: 42996000 76.3163 -33.8037 -47.549 -33.8037 -28.781 -27.9858 -47.549 -27.9858 5.87228 GPRESSAVG: 42996000 75.0027 -31.1858 -48.2662 -34.7614 -28.3905 -27.4783 -49.6369 -27.1091 4.26621 TIMING: 42996000 CPU: 17632.7, 0.00843042/step Wall: 17632.7, 0.00843042/step, 16.4018 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42996000 1834.2444 10251.7595 6872.0449 91.8433 -67654.8935 -728.7887 0.0000 0.0000 22027.3883 -27306.4018 311.2801 -49333.7901 -27124.0037 309.0893 117.8722 139.5835 309222.0180 17.8025 16.9595 PRESSURE: 42996500 -83.49 263.441 -319.63 263.441 17.9292 160.972 -319.63 160.972 -139.537 GPRESSURE: 42996500 -40.715 81.0561 -271.29 234.176 52.2945 164.179 -90.7752 179.692 -212.09 PRESSAVG: 42996500 21.2097 -20.5763 -86.608 -20.5763 -26.8936 -64.954 -86.608 -64.954 13.1605 GPRESSAVG: 42996500 21.5245 -21.0808 -86.5468 -20.4748 -25.5662 -64.2725 -89.5008 -66.9842 12.0034 TIMING: 42996500 CPU: 17636.9, 0.00842958/step Wall: 17636.9, 0.00842958/step, 16.399 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42996500 1842.8862 10403.3237 6868.3909 81.3736 -67793.8269 -812.7097 0.0000 0.0000 22009.5994 -27400.9628 311.0288 -49410.5623 -27230.9965 310.9814 -68.3661 -66.8367 311387.8176 2.4922 2.6539 PRESSURE: 42997000 466.545 458.316 570.44 458.316 531.674 74.1813 570.44 74.1813 832.21 GPRESSURE: 42997000 618.319 317.494 379.044 290.632 458.633 69.7918 468.486 95.1104 834.664 PRESSAVG: 42997000 55.2679 -6.74251 -24.6379 -6.74251 -52.9606 -34.8034 -24.6379 -34.8034 14.2054 GPRESSAVG: 42997000 54.0965 -6.50439 -23.9367 -4.53315 -52.7498 -33.8351 -24.3219 -34.1909 15.7063 TIMING: 42997000 CPU: 17641.1, 0.0083579/step Wall: 17641.1, 0.0083579/step, 16.2584 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42997000 1842.2094 10489.4515 6865.2095 77.1497 -68056.4604 -453.1223 0.0000 0.0000 22084.4332 -27151.1294 312.0863 -49235.5625 -26983.1609 310.7982 610.1428 637.2053 311049.1247 5.5042 5.6843 LDB: ============= START OF LOAD BALANCING ============== 17644.1 LDB: ============== END OF LOAD BALANCING =============== 17644.1 LDB: =============== DONE WITH MIGRATION ================ 17644.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17644.5 LDB: Largest compute 754 load 0.039211 is 13.2% of average load 0.297623 LDB: Average compute 0.010239 is 3.4% of average load 0.297623 LDB: TIME 17644.5 LOAD: AVG 0.297623 MAX 0.325599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17644.5 LOAD: AVG 0.297623 MAX 0.325599 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17644.5 LOAD: AVG 0.297623 MAX 0.313872 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17644.5 LDB: =============== DONE WITH MIGRATION ================ 17644.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42997500 243.053 -205.801 128.71 -205.801 -521.082 -263.799 128.71 -263.799 -292.501 GPRESSURE: 42997500 271.702 -133.36 85.5929 -189.467 -442.514 -263.018 63.1947 -329.412 -311.152 PRESSAVG: 42997500 142.151 -11.8761 3.05587 -11.8761 -122.738 68.5489 3.05587 68.5489 -3.9255 GPRESSAVG: 42997500 141.745 -12.0072 3.99701 -15.3075 -121.835 67.2374 7.32418 66.8061 -3.66688 TIMING: 42997500 CPU: 17645.2, 0.00834916/step Wall: 17645.2, 0.00834916/step, 16.2403 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42997500 1898.8725 10341.8090 6881.5023 88.6626 -67822.5769 -686.8587 0.0000 0.0000 21884.8419 -27413.7474 309.2658 -49298.5893 -27238.2217 310.5050 -190.1770 -160.6547 311664.3807 5.1627 5.4145 PRESSURE: 42998000 488.945 -423.475 324.732 -423.475 484.133 -293.137 324.732 -293.137 508.183 GPRESSURE: 42998000 558.142 -431.134 302.411 -227.987 445.253 -196.975 212.512 -417.732 569.622 PRESSAVG: 42998000 24.115 12.2871 25.8427 12.2871 -33.7478 11.2318 25.8427 11.2318 -7.67907 GPRESSAVG: 42998000 24.6591 14.1001 26.1656 13.3964 -33.5122 11.7641 28.4813 9.93693 -6.6676 TIMING: 42998000 CPU: 17649.4, 0.00834016/step Wall: 17649.4, 0.00834016/step, 16.2216 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42998000 1852.3884 10336.5688 6823.0625 82.6441 -67954.7173 -457.6007 0.0000 0.0000 22129.4959 -27188.1585 312.7231 -49317.6543 -27011.7523 310.8331 493.7537 524.3392 311715.1820 -5.7706 -5.1736 PRESSURE: 42998500 -92.3141 -30.0432 -150.305 -30.0432 -753.454 -179.953 -150.305 -179.953 -442.062 GPRESSURE: 42998500 -108 219.626 -213.497 69.6528 -684.457 -421.352 -73.6555 -21.7002 -454.107 PRESSAVG: 42998500 70.4597 -10.7849 -12.7406 -10.7849 -68.1651 8.37432 -12.7406 8.37432 -7.63537 GPRESSAVG: 42998500 68.9564 -11.9777 -11.1932 -9.5006 -71.0099 9.63938 -12.5032 6.65854 -7.41035 TIMING: 42998500 CPU: 17653.6, 0.00833558/step Wall: 17653.6, 0.00833558/step, 16.2115 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42998500 1854.6480 10456.7742 6839.8124 84.1440 -67542.6899 -751.1616 0.0000 0.0000 21877.7354 -27180.7373 309.1653 -49058.4728 -27017.7064 310.2139 -429.2765 -415.5216 312552.3352 -1.7802 -3.1546 LDB: ============= START OF LOAD BALANCING ============== 17657.5 LDB: ============== END OF LOAD BALANCING =============== 17657.5 LDB: =============== DONE WITH MIGRATION ================ 17657.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17657.8 LDB: Largest compute 2942 load 0.039126 is 13.2% of average load 0.296195 LDB: Average compute 0.010183 is 3.4% of average load 0.296195 LDB: TIME 17657.8 LOAD: AVG 0.296195 MAX 0.321134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17657.8 LOAD: AVG 0.296195 MAX 0.321134 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17657.8 LOAD: AVG 0.296195 MAX 0.311803 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17657.8 LDB: =============== DONE WITH MIGRATION ================ 17657.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42999000 -440.763 209.233 -210.926 209.233 -356.078 -112.51 -210.926 -112.51 54.7037 GPRESSURE: 42999000 -447.873 227.499 -123.646 257.492 -331.909 -44.9083 -398.128 -139.204 66.6813 PRESSAVG: 42999000 40.9392 -22.0746 32.962 -22.0746 2.13808 9.58381 32.962 9.58381 0.17216 GPRESSAVG: 42999000 41.2992 -21.7815 34.1887 -22.5554 2.04102 9.82038 32.3717 10.1267 -1.49915 TIMING: 42999000 CPU: 17657.8, 0.00840229/step Wall: 17657.8, 0.00840229/step, 16.3401 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42999000 1878.7232 10379.4954 6836.6515 77.5351 -67680.9351 -666.3048 0.0000 0.0000 22056.1498 -27118.6850 311.6866 -49174.8348 -26950.1593 309.7228 -247.3793 -237.7002 311193.1912 14.4165 13.9470 PRESSURE: 42999500 239.095 193.753 -509.646 193.753 99.0036 -323.06 -509.646 -323.06 -569.306 GPRESSURE: 42999500 229.023 215.839 -379.005 232.885 43.9286 -244.925 -292.527 -292.994 -353.17 PRESSAVG: 42999500 29.0564 36.3732 30.1993 36.3732 -49.2967 -6.47873 30.1993 -6.47873 19.6872 GPRESSAVG: 42999500 27.9047 38.5873 30.9904 38.0446 -50.8374 -5.33919 31.378 -6.92452 20.3142 TIMING: 42999500 CPU: 17661.9, 0.00832314/step Wall: 17661.9, 0.00832314/step, 16.185 hours remaining, 3839.140625 MB of memory in use. ENERGY: 42999500 1870.3779 10482.6214 6820.4123 77.3395 -67741.7207 -633.2371 0.0000 0.0000 22123.5081 -27000.6986 312.6385 -49124.2067 -26828.7507 311.1488 -77.0692 -26.7396 311996.4017 -0.1843 -0.8728 WRITING COORDINATES TO DCD FILE AT STEP 43000000 WRITING COORDINATES TO RESTART FILE AT STEP 43000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43000000 67.0009 -125.768 332.081 -125.768 -24.8005 8.43007 332.081 8.43007 -459.719 GPRESSURE: 43000000 137.775 -65.866 370.821 -154.206 -49.9281 250.504 310.978 -31.7522 -438.637 PRESSAVG: 43000000 59.5355 63.3216 40.5074 63.3216 -40.1937 4.31133 40.5074 4.31133 16.5475 GPRESSAVG: 43000000 60.0826 65.0835 40.1511 62.6846 -40.8562 5.90046 39.6085 1.50545 15.7204 TIMING: 43000000 CPU: 17666.1, 0.00832189/step Wall: 17666.1, 0.00832189/step, 16.1814 hours remaining, 3839.140625 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: 43000000 1912.3265 10371.0769 6874.5808 75.7438 -67559.6759 -749.8020 0.0000 0.0000 22054.4015 -27021.3483 311.6619 -49075.7499 -26854.3629 311.4249 -139.1729 -116.9302 312033.9087 11.9631 11.6489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000000 LDB: ============= START OF LOAD BALANCING ============== 17670.8 LDB: ============== END OF LOAD BALANCING =============== 17670.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17670.8 LDB: ============= START OF LOAD BALANCING ============== 17671.2 LDB: Largest compute 132 load 0.040542 is 13.7% of average load 0.296299 LDB: Average compute 0.010171 is 3.4% of average load 0.296299 LDB: TIME 17671.2 LOAD: AVG 0.296299 MAX 0.319422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17671.2 LOAD: AVG 0.296299 MAX 0.319422 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17671.2 LOAD: AVG 0.296299 MAX 0.312512 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17671.2 LDB: =============== DONE WITH MIGRATION ================ 17671.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43000500 348.806 181.617 376.735 181.617 -177.003 371.367 376.735 371.367 -577.232 GPRESSURE: 43000500 328.736 317.943 286.258 201.216 -142.062 372.471 544.392 368.802 -543.868 PRESSAVG: 43000500 29.1579 31.9999 18.4923 31.9999 -92.1551 -58.4082 18.4923 -58.4082 -12.7574 GPRESSAVG: 43000500 30.0889 31.8092 18.3046 28.2422 -92.3904 -60.6657 17.366 -57.4487 -11.6412 TIMING: 43000500 CPU: 17670.3, 0.00833222/step Wall: 17670.3, 0.00833221/step, 16.2004 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43000500 1899.7626 10355.1299 6878.6152 77.8488 -67557.6082 -551.3839 0.0000 0.0000 21919.3163 -26978.3192 309.7529 -48897.6355 -26804.0009 310.8586 -135.1432 -119.0647 312412.7284 -25.2515 -24.6476 PRESSURE: 43001000 -168.689 -380.346 71.7313 -380.346 413.019 -356.589 71.7313 -356.589 -3.60008 GPRESSURE: 43001000 -138.912 -303.645 -94.126 -249.444 493.216 -365.564 144.113 -212.05 -53.3532 PRESSAVG: 43001000 131.594 10.8276 27.2167 10.8276 -61.7513 -35.2797 27.2167 -35.2797 12.8714 GPRESSAVG: 43001000 128.503 11.3524 28.1586 10.1757 -59.5414 -35.0635 27.0177 -35.0446 13.1692 TIMING: 43001000 CPU: 17674.4, 0.00829459/step Wall: 17674.4, 0.00829459/step, 16.1261 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43001000 1880.4477 10295.7310 6871.7375 84.5391 -67446.4129 -688.8168 0.0000 0.0000 22006.3525 -26996.4218 310.9829 -49002.7744 -26828.3373 310.7235 80.2435 100.3169 311369.7726 27.5712 27.3771 PRESSURE: 43001500 -179.889 67.7575 84.2876 67.7575 20.2364 40.6957 84.2876 40.6957 -586.874 GPRESSURE: 43001500 -74.0669 -71.6265 66.1558 -26.7247 -29.1509 112.944 79.6328 -17.992 -584.768 PRESSAVG: 43001500 73.2635 40.7547 29.9522 40.7547 -34.2559 -66.7857 29.9522 -66.7857 0.429426 GPRESSAVG: 43001500 72.5703 41.6736 30.215 41.0894 -32.7276 -65.5552 30.8226 -68.8533 -0.134717 TIMING: 43001500 CPU: 17678.6, 0.00839113/step Wall: 17678.6, 0.00839113/step, 16.3126 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43001500 1880.6121 10354.4414 6869.7021 95.3676 -67407.4569 -720.8921 0.0000 0.0000 21960.3108 -26967.9150 310.3322 -48928.2257 -26791.0285 310.4928 -248.8420 -229.3288 312981.5319 13.1457 13.2360 LDB: ============= START OF LOAD BALANCING ============== 17684.2 LDB: ============== END OF LOAD BALANCING =============== 17684.2 LDB: =============== DONE WITH MIGRATION ================ 17684.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17684.5 LDB: Largest compute 140 load 0.041838 is 14.2% of average load 0.295360 LDB: Average compute 0.010185 is 3.4% of average load 0.295360 LDB: TIME 17684.5 LOAD: AVG 0.29536 MAX 0.327279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17684.5 LOAD: AVG 0.29536 MAX 0.327279 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17684.5 LOAD: AVG 0.29536 MAX 0.311018 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17684.5 LDB: =============== DONE WITH MIGRATION ================ 17684.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43002000 -375.843 208.964 313.304 208.964 -206.789 95.2307 313.304 95.2307 204.714 GPRESSURE: 43002000 -308.719 240.111 329.688 412.697 -218.871 38.428 370.354 -51.2651 289.989 PRESSAVG: 43002000 25.938 71.2058 24.8549 71.2058 33.3023 -33.1361 24.8549 -33.1361 -2.82848 GPRESSAVG: 43002000 23.5633 70.9202 26.1451 70.2095 33.2808 -33.1713 21.9875 -32.6329 -1.58123 TIMING: 43002000 CPU: 17682.8, 0.00843073/step Wall: 17682.8, 0.00843073/step, 16.3884 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43002000 1906.8166 10394.5118 6845.6610 90.1127 -67486.9915 -714.6878 0.0000 0.0000 21997.7638 -26966.8134 310.8615 -48964.5772 -26792.2554 312.2132 -125.9727 -79.2005 311733.7832 18.8039 18.4210 PRESSURE: 43002500 -107.723 123.022 286.69 123.022 723.151 -351.045 286.69 -351.045 -222.578 GPRESSURE: 43002500 -40.4119 247.198 305.192 -150.259 674.858 -378.94 -34.0784 -309.542 -207.821 PRESSAVG: 43002500 39.1059 0.756057 37.5012 0.756057 -38.5836 45.0237 37.5012 45.0237 24.6731 GPRESSAVG: 43002500 39.838 -0.271979 36.3522 0.357047 -39.2888 45.5638 39.0197 44.2589 23.0671 TIMING: 43002500 CPU: 17687, 0.00836009/step Wall: 17687, 0.00836009/step, 16.2499 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43002500 1901.1665 10273.5722 6844.6195 66.8975 -67957.6907 -476.8304 0.0000 0.0000 22167.9233 -27180.3421 313.2661 -49348.2654 -27016.0817 311.5052 130.9501 142.2083 311181.6696 8.3985 7.8721 PRESSURE: 43003000 122.911 521.48 -442.157 521.48 -623.329 216.598 -442.157 216.598 -370.557 GPRESSURE: 43003000 145.733 624.886 -335.695 595.005 -671.065 228.575 -423.868 236.28 -247.44 PRESSAVG: 43003000 -69.2202 16.63 14.7651 16.63 6.24603 -42.309 14.7651 -42.309 -7.93409 GPRESSAVG: 43003000 -69.4714 19.6322 13.3433 15.0512 6.50822 -43.3762 14.5827 -41.3428 -9.55702 TIMING: 43003000 CPU: 17691.2, 0.0084393/step Wall: 17691.2, 0.00843929/step, 16.4027 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43003000 1837.7876 10315.6462 6838.4635 87.6716 -67665.3448 -780.8671 0.0000 0.0000 21900.8684 -27465.7748 309.4922 -49366.6432 -27291.7519 310.5207 -290.3251 -257.5910 311976.0727 -23.6361 -24.1734 PRESSURE: 43003500 -92.847 -10.7664 55.9679 -10.7664 -512.339 -72.8209 55.9679 -72.8209 198.44 GPRESSURE: 43003500 -246.016 -256.437 174.057 -75.0134 -405.24 -41.0092 -105.959 -227.774 210.106 PRESSAVG: 43003500 52.9078 -4.85898 14.3804 -4.85898 -8.64153 -63.85 14.3804 -63.85 3.81547 GPRESSAVG: 43003500 52.6506 -4.05281 16.3438 -5.23178 -9.61489 -61.2502 15.3654 -67.9114 6.29457 TIMING: 43003500 CPU: 17695.4, 0.00843646/step Wall: 17695.4, 0.00843646/step, 16.396 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43003500 1820.5038 10390.2554 6882.7134 81.2862 -67968.8488 -646.8781 0.0000 0.0000 21923.7804 -27517.1877 309.8160 -49440.9681 -27347.9609 310.0305 -135.5822 -147.0500 309144.3688 16.0272 16.4434 LDB: ============= START OF LOAD BALANCING ============== 17697.7 LDB: ============== END OF LOAD BALANCING =============== 17697.7 LDB: =============== DONE WITH MIGRATION ================ 17697.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17698 LDB: Largest compute 2950 load 0.038874 is 13.1% of average load 0.296312 LDB: Average compute 0.010229 is 3.5% of average load 0.296312 LDB: TIME 17698 LOAD: AVG 0.296312 MAX 0.325041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17698 LOAD: AVG 0.296312 MAX 0.325041 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17698 LOAD: AVG 0.296312 MAX 0.312534 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17698 LDB: =============== DONE WITH MIGRATION ================ 17698 Info: useSync: 1 useProxySync: 0 PRESSURE: 43004000 315.21 214.824 -102.2 214.824 321.436 28.3872 -102.2 28.3872 -240.111 GPRESSURE: 43004000 255.67 267.854 -10.6194 279.536 367.785 -89.1987 -169.733 52.1527 -176.019 PRESSAVG: 43004000 27.331 35.0803 80.8952 35.0803 -19.391 -67.2921 80.8952 -67.2921 -30.2546 GPRESSAVG: 43004000 27.9061 34.8498 81.3337 35.8906 -21.0577 -68.7738 79.4762 -67.0582 -30.3244 TIMING: 43004000 CPU: 17699.7, 0.00843474/step Wall: 17699.7, 0.00843474/step, 16.3915 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43004000 1852.5465 10246.0062 6852.1308 86.1551 -67894.7911 -629.3137 0.0000 0.0000 22029.9570 -27457.3092 311.3164 -49487.2662 -27276.3135 310.4360 132.1787 149.1451 309430.8199 -7.4382 -7.8253 PRESSURE: 43004500 -246.637 63.0284 54.1486 63.0284 -308 -272.227 54.1486 -272.227 -145.109 GPRESSURE: 43004500 -175.562 107.611 112.217 108.98 -396.555 -444.761 -58.0209 -213.597 -152.128 PRESSAVG: 43004500 -22.6196 53.1188 30.8795 53.1188 54.3009 -61.643 30.8795 -61.643 -24.9801 GPRESSAVG: 43004500 -25.5334 52.308 31.9719 51.5935 56.133 -61.6223 29.7912 -60.8171 -25.3068 TIMING: 43004500 CPU: 17703.8, 0.0083878/step Wall: 17703.8, 0.0083878/step, 16.2991 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43004500 1884.3240 10210.7560 6835.5636 68.2888 -67649.0776 -714.7170 0.0000 0.0000 22108.2753 -27256.5870 312.4232 -49364.8623 -27083.4886 310.2164 -233.2485 -241.4151 310223.3195 2.2337 1.7643 WRITING COORDINATES TO DCD FILE AT STEP 43005000 WRITING COORDINATES TO RESTART FILE AT STEP 43005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43005000 412.654 554.6 220.174 554.6 265.935 -31.9214 220.174 -31.9214 760.948 GPRESSURE: 43005000 460.164 501.518 222.278 333.803 368.844 -193.846 200.578 39.3578 689.711 PRESSAVG: 43005000 37.407 28.813 86.2202 28.813 -22.8034 -56.2862 86.2202 -56.2862 18.1475 GPRESSAVG: 43005000 36.5955 29.0991 88.39 28.4001 -21.0356 -57.4169 85.6208 -56.4458 20.3076 TIMING: 43005000 CPU: 17708.1, 0.00850441/step Wall: 17708.1, 0.00850441/step, 16.5245 hours remaining, 3839.140625 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: 43005000 1865.5053 10453.7105 6867.0500 75.3683 -67724.5513 -713.5344 0.0000 0.0000 21920.6485 -27255.8031 309.7718 -49176.4516 -27081.0622 309.9121 479.8457 506.2400 309090.9861 10.9171 11.9558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43005000 LDB: ============= START OF LOAD BALANCING ============== 17711.2 LDB: ============== END OF LOAD BALANCING =============== 17711.2 LDB: =============== DONE WITH MIGRATION ================ 17711.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17711.5 LDB: Largest compute 952 load 0.038440 is 13.0% of average load 0.296681 LDB: Average compute 0.010226 is 3.4% of average load 0.296681 LDB: TIME 17711.5 LOAD: AVG 0.296681 MAX 0.323283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17711.5 LOAD: AVG 0.296681 MAX 0.323283 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17711.5 LOAD: AVG 0.296681 MAX 0.312641 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17711.5 LDB: =============== DONE WITH MIGRATION ================ 17711.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43005500 -835.131 64.2955 185.959 64.2955 -238.115 -397.96 185.959 -397.96 -482.702 GPRESSURE: 43005500 -829.271 106.24 92.1123 99.7459 -193.722 -373.944 377.238 -452.335 -411.974 PRESSAVG: 43005500 -7.97979 21.2834 38.359 21.2834 -2.6116 -85.6981 38.359 -85.6981 24.8508 GPRESSAVG: 43005500 -7.56181 22.5556 39.3657 20.6511 -0.579861 -86.2701 40.6258 -83.0959 25.148 TIMING: 43005500 CPU: 17712.4, 0.00850028/step Wall: 17712.4, 0.00850028/step, 16.5153 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43005500 1884.0186 10363.7452 6877.7307 80.6164 -67980.0939 -736.9084 0.0000 0.0000 21864.8787 -27646.0127 308.9836 -49510.8914 -27471.4781 309.4386 -518.6493 -478.3221 309867.3338 4.7532 5.6688 PRESSURE: 43006000 77.5636 72.5209 -264.034 72.5209 -44.5204 -255.6 -264.034 -255.6 406.848 GPRESSURE: 43006000 67.9467 139.12 -212.58 -30.2061 -31.4153 -313.456 47.5143 -206.839 416.109 PRESSAVG: 43006000 12.9601 16.7362 38.3126 16.7362 14.4381 -20.7503 38.3126 -20.7503 0.622668 GPRESSAVG: 43006000 12.021 15.8258 36.652 17.6553 13.1265 -22.4839 40.3394 -19.974 1.11813 TIMING: 43006000 CPU: 17716.6, 0.00839775/step Wall: 17716.6, 0.00839775/step, 16.315 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43006000 1914.1197 10217.5649 6802.9212 81.4007 -67643.6667 -689.7093 0.0000 0.0000 21742.8061 -27574.5632 307.2586 -49317.3694 -27401.9108 309.5168 146.6304 150.8800 310784.4109 9.3403 8.7552 PRESSURE: 43006500 -21.7084 -237.516 -553.549 -237.516 -376.749 362.232 -553.549 362.232 -750.152 GPRESSURE: 43006500 -57.7712 -19.3715 -435.528 -441.45 -259.496 485.051 -464.824 211.598 -735.03 PRESSAVG: 43006500 27.0537 -47.4147 39.8685 -47.4147 -72.2874 17.0673 39.8685 17.0673 -4.17367 GPRESSAVG: 43006500 26.7746 -45.7309 40.199 -50.5546 -74.1855 18.8272 38.0263 17.3481 -2.58289 TIMING: 43006500 CPU: 17720.8, 0.00844076/step Wall: 17720.8, 0.00844076/step, 16.3974 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43006500 1832.3285 10329.9140 6853.6071 78.3937 -67573.7799 -825.5907 0.0000 0.0000 21906.9099 -27398.2174 309.5776 -49305.1274 -27227.6190 309.0858 -382.8697 -350.7660 310442.9856 -16.4691 -16.6646 LDB: ============= START OF LOAD BALANCING ============== 17724.7 LDB: ============== END OF LOAD BALANCING =============== 17724.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17724.7 LDB: ============= START OF LOAD BALANCING ============== 17725 LDB: Largest compute 754 load 0.040297 is 13.6% of average load 0.296437 LDB: Average compute 0.010237 is 3.5% of average load 0.296437 LDB: TIME 17725 LOAD: AVG 0.296437 MAX 0.323905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17725 LOAD: AVG 0.296437 MAX 0.323905 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17725 LOAD: AVG 0.296437 MAX 0.312608 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17725 LDB: =============== DONE WITH MIGRATION ================ 17725 Info: useSync: 1 useProxySync: 0 PRESSURE: 43007000 135.497 235.074 55.4182 235.074 248.02 256.623 55.4182 256.623 133.006 GPRESSURE: 43007000 162.614 38.4398 6.2535 276.026 202.596 182.054 14.8166 109.222 153.975 PRESSAVG: 43007000 7.40699 -29.6674 -1.21782 -29.6674 31.3129 79.836 -1.21782 79.836 -6.29812 GPRESSAVG: 43007000 8.2118 -31.7207 0.509012 -28.6401 32.1195 80.7906 -1.26868 79.5515 -5.83983 TIMING: 43007000 CPU: 17725, 0.00848762/step Wall: 17725, 0.00848762/step, 16.4872 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43007000 1827.6728 10328.9657 6815.3745 77.6572 -67716.9313 -634.2844 0.0000 0.0000 21802.4955 -27499.0500 308.1021 -49301.5455 -27335.2098 308.6715 172.1741 173.0615 310248.8157 10.8072 11.4972 PRESSURE: 43007500 357.633 -128.596 -90.3668 -128.596 583.596 -132.999 -90.3668 -132.999 181.397 GPRESSURE: 43007500 377.386 -115.425 -21.5092 -63.6739 641.816 -324.122 -113.902 -221.515 160.246 PRESSAVG: 43007500 66.2692 -31.0837 -3.27035 -31.0837 -69.5197 23.3891 -3.27035 23.3891 11.6256 GPRESSAVG: 43007500 64.508 -30.6053 -3.69929 -29.712 -69.7641 24.6329 -0.098348 22.7003 12.9857 TIMING: 43007500 CPU: 17729.2, 0.00845331/step Wall: 17729.2, 0.00845331/step, 16.4194 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43007500 1794.5826 10258.8795 6806.4083 86.9780 -67769.4517 -608.1713 0.0000 0.0000 21928.1508 -27502.6238 309.8778 -49430.7746 -27324.0122 309.0816 374.2089 393.1495 309984.3070 2.7917 2.5766 PRESSURE: 43008000 149.567 -338.67 -417.001 -338.67 -54.9194 -50.1712 -417.001 -50.1712 -261.706 GPRESSURE: 43008000 62.8176 -277.297 -330.001 -267.142 -215.961 -104.81 -149.83 -239.339 -26.4972 PRESSAVG: 43008000 64.6215 -36.4425 -7.3469 -36.4425 -77.8679 -7.98535 -7.3469 -7.98535 -5.78802 GPRESSAVG: 43008000 64.9467 -33.6408 -5.60245 -38.7747 -77.9947 -8.91905 -7.82355 -9.50551 -5.58564 TIMING: 43008000 CPU: 17733.5, 0.00842772/step Wall: 17733.5, 0.00842772/step, 16.3685 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43008000 1834.1736 10322.4737 6791.6159 69.5968 -67658.5143 -672.2116 0.0000 0.0000 22058.8196 -27254.0463 311.7243 -49312.8659 -27082.5179 309.6424 -55.6863 -59.8802 310986.1877 -6.3448 -6.2112 LDB: ============= START OF LOAD BALANCING ============== 17738.2 LDB: ============== END OF LOAD BALANCING =============== 17738.2 LDB: =============== DONE WITH MIGRATION ================ 17738.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17738.5 LDB: Largest compute 754 load 0.040816 is 13.8% of average load 0.296555 LDB: Average compute 0.010242 is 3.5% of average load 0.296555 LDB: TIME 17738.6 LOAD: AVG 0.296555 MAX 0.332358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17738.6 LOAD: AVG 0.296555 MAX 0.332358 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17738.6 LOAD: AVG 0.296555 MAX 0.312749 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17738.6 LDB: =============== DONE WITH MIGRATION ================ 17738.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43008500 704.617 491.076 -258.887 491.076 -301.803 322.517 -258.887 322.517 9.68412 GPRESSURE: 43008500 548.637 492.223 -110.119 461.386 -150.083 226.899 -92.8976 309.16 34.6353 PRESSAVG: 43008500 76.0935 6.5818 3.13581 6.5818 -58.8928 71.9539 3.13581 71.9539 21.8876 GPRESSAVG: 43008500 74.9847 6.42571 2.52067 7.69588 -59.5165 72.7854 4.14444 73.0222 21.456 TIMING: 43008500 CPU: 17737.7, 0.00843559/step Wall: 17737.7, 0.00843559/step, 16.3826 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43008500 1831.6052 10412.8742 6851.7813 78.5751 -67829.3270 -611.2391 0.0000 0.0000 21960.5904 -27305.1400 310.3362 -49265.7304 -27132.6125 310.4946 137.4991 144.3963 311559.8345 13.0294 12.3081 PRESSURE: 43009000 -329.738 197.78 132.149 197.78 -752.253 141.818 132.149 141.818 239.757 GPRESSURE: 43009000 -307.285 350.356 149.492 38.2112 -563.615 216.767 199.704 251.522 64.0314 PRESSAVG: 43009000 24.592 -35.9349 -8.11445 -35.9349 -32.5666 41.3664 -8.11445 41.3664 6.8559 GPRESSAVG: 43009000 23.2225 -38.1786 -10.4019 -37.0993 -34.0164 39.911 -7.20065 43.9484 7.35078 TIMING: 43009000 CPU: 17741.9, 0.00843709/step Wall: 17741.9, 0.00843709/step, 16.3844 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43009000 1895.7835 10311.0593 6779.7745 81.2077 -67544.6953 -829.4348 0.0000 0.0000 22125.2071 -27181.0980 312.6625 -49306.3051 -27000.5024 311.0717 -280.7447 -268.9562 309923.3087 -0.3729 -1.1477 PRESSURE: 43009500 557.828 248.652 30.672 248.652 682.122 579.72 30.672 579.72 302.59 GPRESSURE: 43009500 524.633 115.474 51.6494 100.769 658.528 494.507 47.0868 651.137 422.709 PRESSAVG: 43009500 -15.124 -13.8779 46.4928 -13.8779 19.2711 25.9801 46.4928 25.9801 4.17215 GPRESSAVG: 43009500 -16.367 -14.0793 47.9782 -13.3139 20.4781 26.099 47.1255 24.4505 3.41142 TIMING: 43009500 CPU: 17746.1, 0.00847951/step Wall: 17746.1, 0.00847951/step, 16.4656 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43009500 1864.8908 10367.5074 6818.3324 89.3542 -67741.5002 -777.0618 0.0000 0.0000 22076.9660 -27301.5112 311.9808 -49378.4772 -27128.0890 311.2079 514.1799 535.2902 309695.6698 2.7731 2.5075 LDB: ============= START OF LOAD BALANCING ============== 17751.7 LDB: ============== END OF LOAD BALANCING =============== 17751.8 LDB: =============== DONE WITH MIGRATION ================ 17751.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17752.1 LDB: Largest compute 132 load 0.036681 is 12.4% of average load 0.295915 LDB: Average compute 0.010206 is 3.4% of average load 0.295915 LDB: TIME 17752.1 LOAD: AVG 0.295915 MAX 0.322663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17752.1 LOAD: AVG 0.295915 MAX 0.322663 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17752.1 LOAD: AVG 0.295915 MAX 0.312025 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17752.1 LDB: =============== DONE WITH MIGRATION ================ 17752.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43010000 WRITING COORDINATES TO RESTART FILE AT STEP 43010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43010000 -146.796 44.5719 189.448 44.5719 16.8771 105.748 189.448 105.748 364.061 GPRESSURE: 43010000 -216.827 33.3784 217.602 -21.9468 118.663 77.5068 286.497 5.81534 298.633 PRESSAVG: 43010000 45.6289 -16.2542 -2.9562 -16.2542 -48.0039 11.8781 -2.9562 11.8781 -18.3512 GPRESSAVG: 43010000 47.9914 -15.429 -5.46432 -16.4384 -47.4047 13.1961 -1.50201 10.8743 -20.0065 TIMING: 43010000 CPU: 17750.4, 0.0084974/step Wall: 17750.4, 0.0084974/step, 16.4991 hours remaining, 3839.140625 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: 43010000 1882.6988 10493.3770 6831.5501 76.4033 -67917.1510 -604.1418 0.0000 0.0000 21910.3705 -27326.8932 309.6265 -49237.2637 -27151.5065 310.1546 78.0474 66.8232 311536.3998 -6.9088 -6.4733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43010000 PRESSURE: 43010500 422.865 475.109 332.953 475.109 -359.072 -292.417 332.953 -292.417 128.888 GPRESSURE: 43010500 409.165 327.328 218.715 622.524 -258.996 -254.011 308.42 -390.598 147.159 PRESSAVG: 43010500 14.2145 13.4632 -4.98934 13.4632 -11.8701 40.0902 -4.98934 40.0902 -14.5609 GPRESSAVG: 43010500 15.2259 12.9401 -3.42618 11.729 -11.2713 40.9087 -4.60425 39.9215 -14.173 TIMING: 43010500 CPU: 17754.6, 0.00846017/step Wall: 17754.6, 0.00846017/step, 16.4257 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43010500 1903.9119 10486.7718 6807.1312 96.6194 -67588.4432 -747.5803 0.0000 0.0000 21926.5613 -27115.0280 309.8553 -49041.5892 -26950.7809 311.3077 64.2272 99.1095 309450.4981 -4.0721 -3.4061 PRESSURE: 43011000 376.356 -217.378 73.2358 -217.378 -240.479 25.9742 73.2358 25.9742 554.925 GPRESSURE: 43011000 413.847 -220.702 163.849 -244.788 -92.1874 -11.8159 92.7753 8.25058 459.734 PRESSAVG: 43011000 -41.1659 -4.16527 -17.9533 -4.16527 23.4339 89.7458 -17.9533 89.7458 -0.432953 GPRESSAVG: 43011000 -39.7896 -4.53913 -17.9829 -4.36633 24.5127 90.0314 -18.8949 91.5239 -2.30037 TIMING: 43011000 CPU: 17758.9, 0.00850593/step Wall: 17758.9, 0.00850593/step, 16.5133 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43011000 1817.1066 10349.2995 6798.3871 76.7032 -67357.7252 -888.2511 0.0000 0.0000 21967.7535 -27236.7264 310.4374 -49204.4799 -27054.9413 311.5055 230.2673 260.4645 310719.1440 -6.0550 -5.8591 PRESSURE: 43011500 -41.7156 -58.4502 -172.78 -58.4502 -339.038 -277.512 -172.78 -277.512 -718.71 GPRESSURE: 43011500 -79.5516 -48.7058 -142.668 -144.994 -112.097 -405.74 -279.212 -194.222 -790.39 PRESSAVG: 43011500 29.0447 -21.4594 -24.2871 -21.4594 -46.7103 14.8191 -24.2871 14.8191 -9.42593 GPRESSAVG: 43011500 29.4953 -19.5448 -24.7877 -22.8571 -44.5874 14.2666 -25.3992 14.7614 -10.4565 TIMING: 43011500 CPU: 17763.1, 0.00838645/step Wall: 17763.1, 0.00838645/step, 16.2802 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43011500 1916.9000 10383.6141 6785.6372 84.3360 -67950.0428 -635.1936 0.0000 0.0000 21887.3796 -27527.3695 309.3016 -49414.7491 -27357.6858 310.6799 -366.4878 -327.3464 310660.4602 -9.0305 -8.5162 LDB: ============= START OF LOAD BALANCING ============== 17765.3 LDB: ============== END OF LOAD BALANCING =============== 17765.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17765.3 LDB: ============= START OF LOAD BALANCING ============== 17765.6 LDB: Largest compute 3186 load 0.039541 is 13.3% of average load 0.296582 LDB: Average compute 0.010228 is 3.4% of average load 0.296582 LDB: TIME 17765.6 LOAD: AVG 0.296582 MAX 0.320894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17765.6 LOAD: AVG 0.296582 MAX 0.320894 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17765.6 LOAD: AVG 0.296582 MAX 0.312793 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17765.6 LDB: =============== DONE WITH MIGRATION ================ 17765.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43012000 93.3662 77.089 -204.358 77.089 -68.8024 162.826 -204.358 162.826 -34.1462 GPRESSURE: 43012000 43.5169 269.946 -107.922 144.124 -68.9067 63.4519 45.2307 84.9106 61.4438 PRESSAVG: 43012000 95.5063 -35.6924 -8.00305 -35.6924 -56.319 94.1989 -8.00305 94.1989 -23.319 GPRESSAVG: 43012000 97.0416 -34.7048 -8.57633 -37.1911 -55.5574 95.1316 -10.3437 95.7924 -22.4672 TIMING: 43012000 CPU: 17767.3, 0.00847887/step Wall: 17767.3, 0.00847887/step, 16.4584 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43012000 1871.7401 10386.0693 6784.4446 71.8576 -67953.2213 -651.1053 0.0000 0.0000 22209.2617 -27280.9531 313.8503 -49490.2148 -27101.1304 310.3425 -3.1941 12.0180 310472.4608 5.2894 6.3390 PRESSURE: 43012500 33.4021 89.8244 330.085 89.8244 414.887 -256.262 330.085 -256.262 -323.172 GPRESSURE: 43012500 262.858 219.515 240.427 118.806 275.472 -416.372 123.094 -109.526 -327.713 PRESSAVG: 43012500 58.3136 -55.5404 45.695 -55.5404 -21.6182 25.6156 45.695 25.6156 27.5579 GPRESSAVG: 43012500 59.5448 -56.8768 45.7019 -54.7683 -21.0258 24.6387 44.2986 23.8185 26.354 TIMING: 43012500 CPU: 17771.5, 0.00850547/step Wall: 17771.5, 0.00850548/step, 16.5089 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43012500 1886.2326 10428.2482 6826.2099 87.5613 -67877.1493 -502.8118 0.0000 0.0000 21847.1676 -27304.5415 308.7334 -49151.7091 -27141.2986 310.8769 41.7057 70.2057 310202.8591 21.4178 21.6243 PRESSURE: 43013000 115.901 131.605 -234.089 131.605 -446.506 88.6618 -234.089 88.6618 126.859 GPRESSURE: 43013000 203.821 127.153 -368.369 6.3806 -415.108 179.969 -213.28 55.6481 82.9813 PRESSAVG: 43013000 76.4938 18.5861 30.4472 18.5861 -68.603 40.5767 30.4472 40.5767 26.1298 GPRESSAVG: 43013000 77.1366 18.5798 30.2666 16.777 -67.7006 42.862 31.1145 38.2427 24.8213 TIMING: 43013000 CPU: 17775.8, 0.00843837/step Wall: 17775.8, 0.00843837/step, 16.3775 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43013000 1865.0602 10440.5604 6813.4526 79.5296 -67882.7487 -583.6103 0.0000 0.0000 21959.5387 -27308.2175 310.3213 -49267.7562 -27135.8361 310.7438 -67.9153 -42.7685 312128.1174 11.3402 11.4191 LDB: ============= START OF LOAD BALANCING ============== 17778.8 LDB: ============== END OF LOAD BALANCING =============== 17778.8 LDB: =============== DONE WITH MIGRATION ================ 17778.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17779.2 LDB: Largest compute 144 load 0.040194 is 13.6% of average load 0.296045 LDB: Average compute 0.010197 is 3.4% of average load 0.296045 LDB: TIME 17779.2 LOAD: AVG 0.296045 MAX 0.332438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17779.2 LOAD: AVG 0.296045 MAX 0.332438 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17779.2 LOAD: AVG 0.296045 MAX 0.312051 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17779.2 LDB: =============== DONE WITH MIGRATION ================ 17779.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43013500 263.079 -306.568 -90.9765 -306.568 169.229 -151.282 -90.9765 -151.282 780.277 GPRESSURE: 43013500 325.397 -106.821 -117.146 -219.872 248.987 -87.2934 -127.578 -331.792 735.437 PRESSAVG: 43013500 35.0625 49.0996 24.449 49.0996 -73.4342 24.2103 24.449 24.2103 7.28681 GPRESSAVG: 43013500 35.799 46.6814 24.9759 50.928 -73.7445 24.3239 24.2283 24.5834 5.90537 TIMING: 43013500 CPU: 17780, 0.00842042/step Wall: 17780, 0.00842042/step, 16.3415 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43013500 1877.3688 10248.1148 6821.6726 74.5729 -68018.2881 -456.8498 0.0000 0.0000 21925.1870 -27528.2219 309.8359 -49453.4089 -27362.3056 310.2359 404.1950 436.6073 310194.6643 -10.3616 -10.6800 PRESSURE: 43014000 -307.712 6.52217 -95.8084 6.52217 -603.534 306.499 -95.8084 306.499 54.1299 GPRESSURE: 43014000 -222.839 -17.3235 179.547 185.459 -592.381 332.872 -229.29 305.01 72.7744 PRESSAVG: 43014000 9.81297 53.0662 -77.5224 53.0662 -24.0911 18.9409 -77.5224 18.9409 21.3479 GPRESSAVG: 43014000 7.9914 52.8491 -76.1105 52.4415 -24.0693 17.9145 -76.385 18.2166 22.7521 TIMING: 43014000 CPU: 17784.2, 0.00834707/step Wall: 17784.2, 0.00834706/step, 16.1979 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43014000 1878.3862 10231.5206 6827.0985 83.1080 -67732.4204 -758.6189 0.0000 0.0000 22153.9807 -27316.9452 313.0691 -49470.9260 -27146.2884 309.9584 -285.7053 -247.4818 310783.8685 2.3566 2.2247 PRESSURE: 43014500 175.862 -146.565 -20.9453 -146.565 -475.123 -185.734 -20.9453 -185.734 -345.96 GPRESSURE: 43014500 67.096 -171.811 -206.999 -41.2703 -360.908 -259.514 41.3558 -10.4717 -330.796 PRESSAVG: 43014500 57.4629 37.9538 30.3585 37.9538 -158.679 66.6126 30.3585 66.6126 -0.668548 GPRESSAVG: 43014500 56.4946 36.581 26.9048 40.5235 -158.454 65.6644 30.8149 67.8016 -0.0551462 TIMING: 43014500 CPU: 17788.4, 0.00840559/step Wall: 17788.4, 0.0084056/step, 16.3104 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43014500 1838.0911 10288.0231 6809.3479 89.6861 -67583.5065 -806.5799 0.0000 0.0000 22113.1559 -27251.7823 312.4922 -49364.9382 -27077.5249 310.6527 -215.0737 -208.2028 311539.3310 -33.9617 -34.0048 LDB: ============= START OF LOAD BALANCING ============== 17792.3 LDB: ============== END OF LOAD BALANCING =============== 17792.3 LDB: =============== DONE WITH MIGRATION ================ 17792.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17792.6 LDB: Largest compute 144 load 0.039933 is 13.5% of average load 0.296417 LDB: Average compute 0.010189 is 3.4% of average load 0.296417 LDB: TIME 17792.6 LOAD: AVG 0.296417 MAX 0.325504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17792.6 LOAD: AVG 0.296417 MAX 0.325504 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17792.6 LOAD: AVG 0.296417 MAX 0.312604 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17792.6 LDB: =============== DONE WITH MIGRATION ================ 17792.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43015000 WRITING COORDINATES TO RESTART FILE AT STEP 43015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43015000 -696.726 138.152 -270.158 138.152 -863.595 -424.85 -270.158 -424.85 164.373 GPRESSURE: 43015000 -753.693 184.521 -299.21 -57.5426 -685.11 -233.983 -262.012 -272.887 74.971 PRESSAVG: 43015000 107.33 12.0588 3.55931 12.0588 -59.0932 63.2803 3.55931 63.2803 12.1837 GPRESSAVG: 43015000 106.522 10.4436 5.89621 11.014 -57.5002 64.8796 5.10286 63.3547 12.0625 TIMING: 43015000 CPU: 17792.6, 0.00846526/step Wall: 17792.6, 0.00846526/step, 16.4249 hours remaining, 3839.140625 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: 43015000 1863.2568 10320.3520 6870.7383 82.7394 -67318.4663 -1041.7302 0.0000 0.0000 21948.3995 -27274.7105 310.1639 -49223.1100 -27100.4511 310.5386 -465.3158 -454.6108 310053.7900 20.1403 20.3615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43015000 PRESSURE: 43015500 -88.9638 126.141 272.369 126.141 225.256 -18.8081 272.369 -18.8081 386.948 GPRESSURE: 43015500 -46.0277 204.497 195.138 193.618 424.942 -69.6879 480.003 139.937 344.022 PRESSAVG: 43015500 81.9147 -5.90863 41.3883 -5.90863 -59.3779 47.9102 41.3883 47.9102 -35.1452 GPRESSAVG: 43015500 80.8868 -7.06704 40.3873 -3.00438 -61.9312 45.8587 42.7803 47.3931 -34.3553 TIMING: 43015500 CPU: 17796.8, 0.00836927/step Wall: 17796.8, 0.00836927/step, 16.2376 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43015500 1853.6131 10295.4604 6829.7830 77.8659 -67679.3471 -527.9843 0.0000 0.0000 22023.5198 -27127.0892 311.2255 -49150.6090 -26957.3821 310.3819 174.4135 240.9789 310715.1730 -4.2028 -5.1332 PRESSURE: 43016000 -182.88 122.051 104.931 122.051 -650.558 118.91 104.931 118.91 -824.193 GPRESSURE: 43016000 -228.363 -148.442 20.4335 162.625 -604.445 243.272 139.545 -72.6032 -723.396 PRESSAVG: 43016000 63.2657 -9.68911 51.8627 -9.68911 -77.8763 82.7152 51.8627 82.7152 39.9353 GPRESSAVG: 43016000 63.1402 -10.0237 48.7689 -11.2052 -77.2572 83.1998 50.4118 84.85 40.3844 TIMING: 43016000 CPU: 17800.9, 0.0083497/step Wall: 17800.9, 0.0083497/step, 16.1984 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43016000 1872.1896 10412.4708 6874.7900 86.1881 -67540.0930 -628.0582 0.0000 0.0000 21905.0526 -27017.4601 309.5514 -48922.5127 -26851.9893 311.0631 -552.5435 -518.7346 310772.8029 8.4416 8.7558 LDB: ============= START OF LOAD BALANCING ============== 17805.7 LDB: ============== END OF LOAD BALANCING =============== 17805.7 LDB: =============== DONE WITH MIGRATION ================ 17805.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17806 LDB: Largest compute 754 load 0.037597 is 12.7% of average load 0.296576 LDB: Average compute 0.010182 is 3.4% of average load 0.296576 LDB: TIME 17806 LOAD: AVG 0.296576 MAX 0.318869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17806 LOAD: AVG 0.296576 MAX 0.318869 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17806 LOAD: AVG 0.296576 MAX 0.312704 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17806 LDB: =============== DONE WITH MIGRATION ================ 17806 Info: useSync: 1 useProxySync: 0 PRESSURE: 43016500 -129.193 -181.997 -121.557 -181.997 -18.1189 -480.302 -121.557 -480.302 16.7091 GPRESSURE: 43016500 -243.284 -308.086 -115.817 -215.045 24.3295 -457.837 -204.703 -435.62 60.9553 PRESSAVG: 43016500 48.2618 18.0403 9.45171 18.0403 -97.8318 46.6908 9.45171 46.6908 11.799 GPRESSAVG: 43016500 47.7955 17.8458 11.5637 17.8465 -98.8649 45.0907 8.33602 45.7354 12.2306 TIMING: 43016500 CPU: 17805.1, 0.00834545/step Wall: 17805.1, 0.00834546/step, 16.189 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43016500 1880.9197 10513.8291 6867.3598 83.2459 -67693.4581 -682.3123 0.0000 0.0000 22040.9835 -26989.4324 311.4723 -49030.4159 -26815.0663 312.1250 -43.5341 -52.6664 310727.8473 -12.5903 -12.9463 PRESSURE: 43017000 -413.853 213.376 -224.396 213.376 -201.429 -74.5606 -224.396 -74.5606 -311.345 GPRESSURE: 43017000 -463.731 129.913 -170.01 176.338 -141.451 -153.146 -221.42 -70.0654 -255.05 PRESSAVG: 43017000 50.5553 -5.73484 65.007 -5.73484 -24.7346 66.129 65.007 66.129 -7.91497 GPRESSAVG: 43017000 49.7429 -6.36618 66.2578 -7.03312 -25.9198 66.112 67.4489 67.3078 -8.30519 TIMING: 43017000 CPU: 17809.3, 0.00833265/step Wall: 17809.3, 0.00833265/step, 16.163 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43017000 1882.0678 10333.7104 6788.2862 90.6800 -67689.6908 -526.1629 0.0000 0.0000 21812.4715 -27308.6379 308.2430 -49121.1094 -27136.7222 311.7999 -308.8754 -286.7438 311371.7083 5.9686 5.1726 PRESSURE: 43017500 -148.948 13.4065 -276.002 13.4065 -377.132 168.918 -276.002 168.918 -117.406 GPRESSURE: 43017500 -300.328 12.6043 -308.519 -80.2645 -70.1358 219.243 -161.473 295.325 -248.743 PRESSAVG: 43017500 49.4045 -21.5655 -26.4139 -21.5655 -48.2154 43.1657 -26.4139 43.1657 29.7561 GPRESSAVG: 43017500 48.6675 -19.8589 -25.2393 -20.0319 -46.7302 43.6039 -27.3851 41.4393 29.6531 TIMING: 43017500 CPU: 17813.5, 0.00841657/step Wall: 17813.5, 0.00841657/step, 16.3246 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43017500 1910.6610 10202.7844 6787.6102 80.0216 -67617.4639 -715.9233 0.0000 0.0000 21923.7670 -27428.5430 309.8158 -49352.3100 -27254.8277 308.9760 -214.4957 -206.4022 310898.0592 10.3151 10.5301 LDB: ============= START OF LOAD BALANCING ============== 17819.1 LDB: ============== END OF LOAD BALANCING =============== 17819.1 LDB: =============== DONE WITH MIGRATION ================ 17819.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17819.4 LDB: Largest compute 952 load 0.038171 is 12.8% of average load 0.297323 LDB: Average compute 0.010238 is 3.4% of average load 0.297323 LDB: TIME 17819.4 LOAD: AVG 0.297323 MAX 0.325886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17819.4 LOAD: AVG 0.297323 MAX 0.325886 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17819.4 LOAD: AVG 0.297323 MAX 0.312608 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17819.4 LDB: =============== DONE WITH MIGRATION ================ 17819.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43018000 354.749 23.0517 -38.1466 23.0517 341.01 -144.066 -38.1466 -144.066 -674.548 GPRESSURE: 43018000 391.539 75.7551 93.9387 108.511 197.772 -300.518 63.5357 -250.985 -447.934 PRESSAVG: 43018000 60.2708 22.388 5.70481 22.388 -36.8966 -23.9407 5.70481 -23.9407 22.1762 GPRESSAVG: 43018000 60.9248 22.2522 5.2828 22.7351 -36.8266 -22.1858 4.29243 -25.6059 21.887 TIMING: 43018000 CPU: 17817.7, 0.00840806/step Wall: 17817.7, 0.00840806/step, 16.307 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43018000 1870.2875 10412.8406 6809.1534 77.4455 -67750.5994 -663.4954 0.0000 0.0000 21867.7880 -27376.5797 309.0248 -49244.3678 -27207.0788 309.5444 7.0706 47.1259 310322.4745 15.1835 15.3284 PRESSURE: 43018500 648.524 50.656 -244.21 50.656 237.078 -132.368 -244.21 -132.368 -388.017 GPRESSURE: 43018500 600.084 -52.2454 -271.44 -106.489 254.649 -79.8307 -185.357 -108.673 -276.076 PRESSAVG: 43018500 48.4066 -11.6509 6.27585 -11.6509 -57.2554 -19.8914 6.27585 -19.8914 10.5735 GPRESSAVG: 43018500 50.1915 -10.5466 7.38003 -11.098 -59.2388 -21.6189 6.71574 -22.1755 11.8794 TIMING: 43018500 CPU: 17821.9, 0.00840658/step Wall: 17821.9, 0.00840658/step, 16.3029 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43018500 1895.6313 10278.6511 6857.2069 91.4308 -67842.1334 -443.6745 0.0000 0.0000 21777.1676 -27385.7202 307.7442 -49162.8879 -27221.7858 309.2936 165.8616 192.8859 311464.4615 0.5749 0.9440 PRESSURE: 43019000 68.84 126.13 -371.222 126.13 45.9445 -230.548 -371.222 -230.548 88.7164 GPRESSURE: 43019000 -28.204 255.114 -221.792 195.215 164.148 -161.651 -222.035 -175.241 148.419 PRESSAVG: 43019000 15.3528 35.6314 17.2202 35.6314 3.706 -13.1604 17.2202 -13.1604 11.4915 GPRESSAVG: 43019000 16.7539 35.2901 18.3569 32.7513 4.47302 -13.9188 14.9823 -10.7034 11.394 TIMING: 43019000 CPU: 17826.1, 0.00843991/step Wall: 17826.1, 0.00843991/step, 16.3664 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43019000 1850.0875 10368.6032 6812.1593 80.1797 -67745.9289 -648.7273 0.0000 0.0000 22007.2707 -27276.3557 310.9959 -49283.6264 -27108.9370 310.9649 67.8336 94.7874 309545.2050 10.1834 10.8736 PRESSURE: 43019500 176.494 81.8125 -15.4715 81.8125 -334.944 -10.3033 -15.4715 -10.3033 -162.905 GPRESSURE: 43019500 382.933 64.2777 -21.9595 137.926 -350.743 -21.6771 -32.4727 130.364 -310.521 PRESSAVG: 43019500 79.927 5.31089 35.3897 5.31089 -76.7206 -20.7844 35.3897 -20.7844 -25.3996 GPRESSAVG: 43019500 80.6268 5.24682 33.5415 5.84205 -74.8647 -21.145 35.6033 -21.3084 -24.4106 TIMING: 43019500 CPU: 17830.3, 0.00841567/step Wall: 17830.3, 0.00841567/step, 16.3182 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43019500 1933.6020 10385.1326 6823.8458 78.7083 -67647.7630 -736.0353 0.0000 0.0000 21946.1864 -27216.3233 310.1326 -49162.5097 -27043.0907 311.2639 -107.1183 -92.7773 310609.5558 -7.3977 -6.2162 LDB: ============= START OF LOAD BALANCING ============== 17832.6 LDB: ============== END OF LOAD BALANCING =============== 17832.6 LDB: =============== DONE WITH MIGRATION ================ 17832.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17832.9 LDB: Largest compute 1844 load 0.038148 is 12.8% of average load 0.297358 LDB: Average compute 0.010243 is 3.4% of average load 0.297358 LDB: TIME 17832.9 LOAD: AVG 0.297358 MAX 0.320138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17832.9 LOAD: AVG 0.297358 MAX 0.320138 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17832.9 LOAD: AVG 0.297358 MAX 0.313611 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17832.9 LDB: =============== DONE WITH MIGRATION ================ 17832.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43020000 WRITING COORDINATES TO RESTART FILE AT STEP 43020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43020000 71.1916 -17.7201 -76.6573 -17.7201 225.787 -275.373 -76.6573 -275.373 203.791 GPRESSURE: 43020000 291.611 -57.6783 -203.373 -217.489 252.284 -328.052 -118.182 -297.779 32.8744 PRESSAVG: 43020000 26.1983 46.0194 11.375 46.0194 -40.4239 -8.97659 11.375 -8.97659 14.6724 GPRESSAVG: 43020000 27.0308 47.6897 9.56676 44.7117 -41.5698 -8.00777 13.418 -9.4226 13.9653 TIMING: 43020000 CPU: 17834.6, 0.00854313/step Wall: 17834.6, 0.00854313/step, 16.5642 hours remaining, 3839.140625 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: 43020000 1813.3959 10270.2883 6819.8122 88.3127 -67964.5857 -620.9886 0.0000 0.0000 22008.7669 -27584.9983 311.0170 -49593.7652 -27406.7054 310.3158 166.9232 192.2565 309834.8118 0.1490 -0.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43020000 PRESSURE: 43020500 504.616 256.322 -290.22 256.322 -247.639 -99.346 -290.22 -99.346 -6.31992 GPRESSURE: 43020500 715.753 394.276 -464.771 279.644 -311.846 40.8982 -256.568 -94.3544 -76.5006 PRESSAVG: 43020500 82.7478 5.07822 -8.29168 5.07822 -54.7862 -43.7001 -8.29168 -43.7001 45.4852 GPRESSAVG: 43020500 83.6535 4.77676 -9.27393 3.45474 -54.1762 -43.0914 -7.78267 -43.8394 42.6771 TIMING: 43020500 CPU: 17838.9, 0.00857587/step Wall: 17838.9, 0.00857587/step, 16.6265 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43020500 1840.9746 10387.0324 6770.4505 86.8958 -67962.4475 -582.7167 0.0000 0.0000 21839.0505 -27620.7604 308.6187 -49459.8109 -27449.2894 308.9565 83.5526 109.1353 310019.5214 24.4822 24.0514 PRESSURE: 43021000 441.331 136.036 7.22276 136.036 -198.445 58.221 7.22276 58.221 324.325 GPRESSURE: 43021000 481.412 61.8831 23.6803 191.805 -176.615 322.26 -326.434 -287.306 305.51 PRESSAVG: 43021000 41.7573 14.5422 -26.5241 14.5422 -68.4072 13.5012 -26.5241 13.5012 -22.3592 GPRESSAVG: 43021000 42.6534 14.4618 -25.2631 14.1564 -68.787 14.4712 -28.9257 11.5253 -23.4695 TIMING: 43021000 CPU: 17843.1, 0.00844595/step Wall: 17843.1, 0.00844595/step, 16.3734 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43021000 1843.1800 10244.0246 6873.5919 86.6435 -67815.5778 -708.7637 0.0000 0.0000 21950.1308 -27526.7706 310.1884 -49476.9014 -27355.7422 308.5598 189.0702 203.4358 310358.7399 -16.3363 -16.5344 LDB: ============= START OF LOAD BALANCING ============== 17846.2 LDB: ============== END OF LOAD BALANCING =============== 17846.2 LDB: =============== DONE WITH MIGRATION ================ 17846.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17846.5 LDB: Largest compute 140 load 0.038376 is 12.9% of average load 0.297722 LDB: Average compute 0.010227 is 3.4% of average load 0.297722 LDB: TIME 17846.5 LOAD: AVG 0.297722 MAX 0.327233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17846.5 LOAD: AVG 0.297722 MAX 0.327233 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17846.5 LOAD: AVG 0.297722 MAX 0.31396 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17846.5 LDB: =============== DONE WITH MIGRATION ================ 17846.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43021500 672.333 -106.422 148.988 -106.422 -284.062 300.801 148.988 300.801 -647.889 GPRESSURE: 43021500 495.468 -143.874 312.495 -86.0763 -199.321 284.266 -96.4681 81.1597 -435.4 PRESSAVG: 43021500 64.1762 34.254 -5.0683 34.254 -48.7421 41.1604 -5.0683 41.1604 8.8114 GPRESSAVG: 43021500 64.3236 34.1442 -6.96738 35.0664 -49.6171 40.8237 -5.87718 42.3903 9.4436 TIMING: 43021500 CPU: 17847.3, 0.00844592/step Wall: 17847.3, 0.00844592/step, 16.3722 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43021500 1851.1946 10365.3310 6840.4256 77.4257 -67746.5532 -618.9860 0.0000 0.0000 21788.9991 -27442.1632 307.9113 -49231.1622 -27278.8263 309.6805 -86.5392 -46.4175 310510.3114 8.0818 8.0500 PRESSURE: 43022000 -66.4388 -273.136 98.4275 -273.136 -414.612 94.3673 98.4275 94.3673 800.691 GPRESSURE: 43022000 176.207 -328.677 163.278 -145.939 -411.697 75.2042 122.543 70.4228 659.949 PRESSAVG: 43022000 105.588 -57.3373 -48.2439 -57.3373 -71.735 14.2988 -48.2439 14.2988 5.68849 GPRESSAVG: 43022000 106.11 -55.9246 -47.8384 -57.9262 -73.2327 14.4653 -46.2895 12.6827 5.47544 TIMING: 43022000 CPU: 17851.5, 0.00836539/step Wall: 17851.5, 0.00836539/step, 16.2149 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43022000 1891.4878 10270.7061 6881.7872 97.6199 -67622.1268 -789.7212 0.0000 0.0000 21987.3639 -27282.8831 310.7145 -49270.2470 -27126.7560 310.4452 106.5468 141.4865 310802.9532 13.1804 12.7843 PRESSURE: 43022500 -223.857 105.287 218.348 105.287 502.395 370.515 218.348 370.515 20.0964 GPRESSURE: 43022500 -136.291 -11.2675 177.058 72.8668 527.812 264.823 203.126 434.283 -47.98 PRESSAVG: 43022500 73.9345 24.6863 42.5018 24.6863 -71.6345 -8.57449 42.5018 -8.57449 1.95148 GPRESSAVG: 43022500 75.7791 24.6064 40.4341 23.4911 -70.5741 -9.73909 42.798 -8.24917 0.0996727 TIMING: 43022500 CPU: 17855.8, 0.00849261/step Wall: 17855.8, 0.00849261/step, 16.4603 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43022500 1901.3168 10317.3176 6846.3541 76.8244 -67882.0463 -644.7251 0.0000 0.0000 22031.9945 -27352.9640 311.3452 -49384.9585 -27180.6046 310.3367 99.5448 114.5136 309665.9125 1.4172 1.7682 LDB: ============= START OF LOAD BALANCING ============== 17859.7 LDB: ============== END OF LOAD BALANCING =============== 17859.7 LDB: =============== DONE WITH MIGRATION ================ 17859.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17860 LDB: Largest compute 132 load 0.039297 is 13.2% of average load 0.297388 LDB: Average compute 0.010239 is 3.4% of average load 0.297388 LDB: TIME 17860 LOAD: AVG 0.297388 MAX 0.319976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17860 LOAD: AVG 0.297388 MAX 0.319976 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17860 LOAD: AVG 0.297388 MAX 0.313321 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17860 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17860 PRESSURE: 43023000 -125.923 40.4862 -109.823 40.4862 100.237 -131.019 -109.823 -131.019 -458.801 GPRESSURE: 43023000 -104.3 120.24 -4.66482 58.1163 92.9728 -156.589 -6.82915 10.3149 -387.94 PRESSAVG: 43023000 40.7337 42.3923 -21.8293 42.3923 -1.47475 11.098 -21.8293 11.098 32.0547 GPRESSAVG: 43023000 41.475 43.1512 -20.7436 39.9138 0.845214 12.2069 -20.9289 10.4117 32.6945 TIMING: 43023000 CPU: 17860, 0.00842172/step Wall: 17860, 0.00842172/step, 16.3218 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43023000 1893.1960 10412.3183 6858.4057 90.0009 -67660.8922 -711.0516 0.0000 0.0000 21982.1633 -27135.8597 310.6410 -49118.0231 -26951.3260 309.8377 -161.4956 -133.0891 310608.4788 23.7712 25.0049 PRESSURE: 43023500 -213.535 -417.542 -108.222 -417.542 13.3306 -29.2583 -108.222 -29.2583 2.70848 GPRESSURE: 43023500 -118.183 -81.8884 -160.539 -296.199 -27.9607 -222.007 -261.783 16.3761 -38.2429 PRESSAVG: 43023500 22.6547 0.669172 18.8469 0.669171 -28.5546 -15.2708 18.8469 -15.2708 12.2405 GPRESSAVG: 43023500 22.2692 -1.18736 17.5571 3.2248 -28.7497 -14.2797 18.3074 -16.5523 10.0707 TIMING: 43023500 CPU: 17864.2, 0.00836446/step Wall: 17864.2, 0.00836446/step, 16.2096 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43023500 1841.0430 10308.6107 6855.5079 82.4634 -67587.1162 -621.1683 0.0000 0.0000 21920.2485 -27200.4109 309.7661 -49120.6595 -27015.8100 310.2531 -65.8318 -61.4621 310858.2305 2.1135 1.1967 PRESSURE: 43024000 212.549 -306.132 394.811 -306.132 -289.264 290.092 394.811 290.092 226.366 GPRESSURE: 43024000 146.533 -281.54 231.736 -408.831 -212.324 441.595 279.935 336.025 241.728 PRESSAVG: 43024000 9.56727 -7.81213 -40.9469 -7.81213 -3.06636 28.5492 -40.9469 28.5492 -30.7753 GPRESSAVG: 43024000 7.69468 -8.13085 -37.8717 -7.18216 -5.31585 26.7964 -38.9068 30.1548 -29.7048 TIMING: 43024000 CPU: 17868.4, 0.00841861/step Wall: 17868.4, 0.00841861/step, 16.3134 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43024000 1877.9727 10292.8959 6850.0896 91.3434 -67437.5557 -640.5496 0.0000 0.0000 22124.4990 -26841.3048 312.6525 -48965.8038 -26661.2325 311.4736 49.8836 58.6456 311406.4385 -8.0915 -9.1087 LDB: ============= START OF LOAD BALANCING ============== 17873.1 LDB: ============== END OF LOAD BALANCING =============== 17873.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17873.1 LDB: ============= START OF LOAD BALANCING ============== 17873.5 LDB: Largest compute 143 load 0.042796 is 14.4% of average load 0.297190 LDB: Average compute 0.010217 is 3.4% of average load 0.297190 LDB: TIME 17873.5 LOAD: AVG 0.29719 MAX 0.325464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17873.5 LOAD: AVG 0.29719 MAX 0.325464 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17873.5 LOAD: AVG 0.29719 MAX 0.313404 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17873.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17873.5 PRESSURE: 43024500 -104.163 -59.6016 142.302 -59.6016 954.118 184.448 142.302 184.448 -85.8533 GPRESSURE: 43024500 29.7137 -48.2719 -108.979 -120.698 853.783 255.094 207.481 295.913 -124.895 PRESSAVG: 43024500 19.0354 -78.5769 2.46778 -78.5769 4.3433 -31.6951 2.46778 -31.6951 -17.3651 GPRESSAVG: 43024500 19.1224 -78.1159 0.088377 -79.1242 4.09639 -31.31 3.48707 -32.3838 -17.7512 TIMING: 43024500 CPU: 17872.6, 0.00847668/step Wall: 17872.6, 0.00847668/step, 16.4248 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43024500 1894.2307 10436.7897 6838.0293 77.2363 -67391.2360 -703.2153 0.0000 0.0000 22079.0832 -26769.0821 312.0107 -48848.1653 -26595.0504 312.9851 254.7006 252.8672 311598.2045 2.0045 1.8225 WRITING COORDINATES TO DCD FILE AT STEP 43025000 WRITING COORDINATES TO RESTART FILE AT STEP 43025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43025000 426.851 -43.7305 -174.723 -43.7305 18.7871 -323.734 -174.723 -323.734 232.394 GPRESSURE: 43025000 454.808 -208.104 -5.88706 -44.0873 33.8421 -54.1585 -125.664 -435.529 270.372 PRESSAVG: 43025000 -10.1506 -13.7057 -27.5487 -13.7057 -26.7124 47.2017 -27.5487 47.2017 -2.56617 GPRESSAVG: 43025000 -13.5355 -15.9921 -26.0623 -12.2113 -24.7486 47.6024 -26.1177 46.8746 -4.16611 TIMING: 43025000 CPU: 17876.9, 0.00850658/step Wall: 17876.9, 0.00850658/step, 16.4815 hours remaining, 3839.140625 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: 43025000 1860.2598 10332.8093 6827.1822 86.4322 -67657.0269 -672.6516 0.0000 0.0000 21963.7154 -27259.2796 310.3804 -49222.9950 -27086.1118 311.1069 226.0107 253.0073 310897.6565 -13.1431 -14.1501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43025000 PRESSURE: 43025500 -433.935 88.2442 172.192 88.2442 -109.832 -246.293 172.192 -246.293 163.046 GPRESSURE: 43025500 -431.878 -141.847 226.755 26.1234 -0.266688 62.6007 96.9321 -219.066 113.853 PRESSAVG: 43025500 60.7986 -57.8076 -32.7141 -57.8076 -30.7205 45.9958 -32.7141 45.9958 -23.8712 GPRESSAVG: 43025500 61.7826 -57.052 -32.2285 -58.3814 -31.8055 44.0371 -33.9233 46.4765 -20.1029 TIMING: 43025500 CPU: 17881.1, 0.00844476/step Wall: 17881.1, 0.00844476/step, 16.3606 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43025500 1927.9335 10400.0950 6874.8233 73.3429 -67758.1233 -687.0480 0.0000 0.0000 21969.5767 -27199.3998 310.4632 -49168.9766 -27028.3889 309.8189 -126.9068 -106.0975 311460.5408 2.0690 3.2914 LDB: ============= START OF LOAD BALANCING ============== 17886.7 LDB: ============== END OF LOAD BALANCING =============== 17886.7 LDB: =============== DONE WITH MIGRATION ================ 17886.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17887 LDB: Largest compute 952 load 0.040205 is 13.5% of average load 0.297829 LDB: Average compute 0.010225 is 3.4% of average load 0.297829 LDB: TIME 17887 LOAD: AVG 0.297829 MAX 0.327415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17887 LOAD: AVG 0.297829 MAX 0.327415 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17887 LOAD: AVG 0.297829 MAX 0.313965 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17887 LDB: =============== DONE WITH MIGRATION ================ 17887 Info: useSync: 1 useProxySync: 0 PRESSURE: 43026000 -496.216 -191.163 -269.143 -191.163 -410.341 35.6494 -269.143 35.6494 -54.3243 GPRESSURE: 43026000 -508.428 -151.313 -319.698 -330.084 -310.428 41.6294 -295.621 -108.15 -49.9513 PRESSAVG: 43026000 56.7222 -46.2761 24.275 -46.2761 -31.2077 31.9682 24.275 31.9682 33.0777 GPRESSAVG: 43026000 57.6197 -45.2779 25.0511 -47.8904 -32.7647 32.1976 24.8881 32.7356 32.7418 TIMING: 43026000 CPU: 17885.3, 0.00845323/step Wall: 17885.3, 0.00845323/step, 16.3758 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43026000 1897.1425 10426.9851 6796.8413 68.0209 -67768.9485 -768.5882 0.0000 0.0000 21862.9009 -27485.6459 308.9557 -49348.5468 -27315.8612 309.9123 -320.2937 -289.6027 311313.2608 19.5307 19.1989 PRESSURE: 43026500 -105.929 692.459 251.399 692.459 121.809 -241.954 251.399 -241.954 -91.9702 GPRESSURE: 43026500 242.124 446.41 297.445 549.503 115.671 -261.239 105.322 -179.06 -321.716 PRESSAVG: 43026500 52.7634 26.0095 -50.0531 26.0095 -43.0126 -5.82964 -50.0531 -5.82964 -6.86352 GPRESSAVG: 43026500 51.8681 25.9856 -51.6252 24.6101 -39.989 -4.99794 -49.6915 -7.44594 -6.46547 TIMING: 43026500 CPU: 17889.5, 0.00842812/step Wall: 17889.5, 0.00842812/step, 16.326 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43026500 1846.4108 10311.7437 6871.5690 78.8342 -67931.5246 -434.1988 0.0000 0.0000 21860.2867 -27396.8791 308.9187 -49257.1658 -27226.2583 309.3513 -25.3632 12.0263 310223.7452 0.9624 1.8045 PRESSURE: 43027000 -70.1166 8.66017 178.508 8.66017 -158.913 -363.801 178.508 -363.801 173.477 GPRESSURE: 43027000 -15.1885 36.029 204.475 128.779 -124.232 -307.761 291.952 -230.138 152.846 PRESSAVG: 43027000 18.4706 -26.5792 -46.5804 -26.5792 -65.9795 -8.03479 -46.5804 -8.03479 0.279273 GPRESSAVG: 43027000 18.7056 -27.2584 -47.3674 -26.8884 -65.9238 -9.54018 -46.3093 -6.39421 2.77491 TIMING: 43027000 CPU: 17893.7, 0.00844897/step Wall: 17893.7, 0.00844897/step, 16.3652 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43027000 1845.3210 10344.1223 6818.6261 86.6045 -67908.0821 -624.1144 0.0000 0.0000 21763.3024 -27674.2203 307.5482 -49437.5227 -27505.1670 309.7147 -18.5175 4.4750 310284.8248 -15.7432 -14.8144 PRESSURE: 43027500 320.734 -68.6835 103.607 -68.6835 -612.912 -26.3345 103.607 -26.3345 -548.061 GPRESSURE: 43027500 232.237 14.7407 98.9529 -7.14544 -527.657 140.256 -131.528 -96.2145 -456.952 PRESSAVG: 43027500 108.37 -7.9455 -26.7952 -7.9455 -86.1036 41.1294 -26.7952 41.1294 -19.0266 GPRESSAVG: 43027500 109.677 -6.09258 -26.6601 -4.55953 -87.4182 42.3297 -27.0687 39.6439 -18.4694 TIMING: 43027500 CPU: 17898, 0.0084276/step Wall: 17898, 0.0084276/step, 16.3226 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43027500 1866.7314 10449.2808 6829.8460 94.4682 -68094.1564 -569.4086 0.0000 0.0000 21732.3473 -27690.8914 307.1108 -49423.2387 -27522.5422 308.5900 -280.0796 -250.7907 309948.7364 1.0799 1.2633 LDB: ============= START OF LOAD BALANCING ============== 17900.2 LDB: ============== END OF LOAD BALANCING =============== 17900.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17900.2 LDB: ============= START OF LOAD BALANCING ============== 17900.5 LDB: Largest compute 143 load 0.035229 is 11.9% of average load 0.296283 LDB: Average compute 0.010214 is 3.4% of average load 0.296283 LDB: TIME 17900.5 LOAD: AVG 0.296283 MAX 0.322959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17900.5 LOAD: AVG 0.296283 MAX 0.322959 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17900.5 LOAD: AVG 0.296283 MAX 0.312266 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17900.5 LDB: =============== DONE WITH MIGRATION ================ 17900.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43028000 312.425 -99.924 331.676 -99.924 -174.186 -44.3782 331.676 -44.3782 249.611 GPRESSURE: 43028000 257.903 -189.342 229.759 -83.8281 -186.696 -87.4662 615.138 -80.4459 320.455 PRESSAVG: 43028000 30.7416 18.5754 52.4156 18.5754 6.75368 -12.2772 52.4156 -12.2772 -31.459 GPRESSAVG: 43028000 30.7232 19.0444 51.9367 18.3205 5.11921 -13.7441 53.9569 -11.0631 -31.6167 TIMING: 43028000 CPU: 17902.2, 0.0084189/step Wall: 17902.2, 0.00841891/step, 16.3046 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43028000 1882.1216 10284.3604 6863.9470 82.7848 -67674.4482 -760.9166 0.0000 0.0000 21905.1710 -27416.9799 309.5530 -49322.1509 -27250.9983 309.1648 129.2833 130.5539 310776.2837 2.0121 1.4086 PRESSURE: 43028500 46.1329 -55.1505 316.924 -55.1505 -463.87 386.493 316.924 386.493 803.393 GPRESSURE: 43028500 44.7365 4.34775 307.084 -1.03407 -388.52 428.711 215.368 240.287 824.402 PRESSAVG: 43028500 -0.478277 -68.7565 -9.34304 -68.7565 -11.4253 29.7153 -9.34304 29.7153 -44.297 GPRESSAVG: 43028500 -2.43215 -67.4416 -8.2969 -69.9838 -10.5719 32.1139 -10.5897 29.97 -42.5239 TIMING: 43028500 CPU: 17906.4, 0.00842085/step Wall: 17906.4, 0.00842085/step, 16.3072 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43028500 1889.6802 10203.8271 6810.8051 81.9091 -67711.6366 -649.4843 0.0000 0.0000 21971.4906 -27403.4087 310.4902 -49374.8994 -27221.1874 310.0310 128.5521 160.2062 310610.7132 -18.7335 -18.5093 PRESSURE: 43029000 -523.169 -468.361 -11.1196 -468.361 12.9588 231.9 -11.1196 231.9 623.95 GPRESSURE: 43029000 -537.151 -414.247 -183.282 -259.195 -15.5678 177.108 -76.2725 147.237 677.4 PRESSAVG: 43029000 -3.24712 -109.719 -15.7298 -109.719 -16.3567 -21.8238 -15.7298 -21.8238 -10.8252 GPRESSAVG: 43029000 -3.16824 -108.979 -13.8655 -108.763 -17.8494 -22.1095 -16.9977 -20.5384 -11.2028 TIMING: 43029000 CPU: 17910.6, 0.00838069/step Wall: 17910.6, 0.00838069/step, 16.2283 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43029000 1809.3579 10374.4527 6792.9814 78.0455 -67784.4804 -648.1341 0.0000 0.0000 21856.2820 -27521.4950 308.8622 -49377.7770 -27357.3295 310.1942 37.9134 41.5605 311083.6757 -10.1430 -10.7402 LDB: ============= START OF LOAD BALANCING ============== 17913.6 LDB: ============== END OF LOAD BALANCING =============== 17913.6 LDB: =============== DONE WITH MIGRATION ================ 17913.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17914 LDB: Largest compute 132 load 0.039856 is 13.5% of average load 0.296301 LDB: Average compute 0.010221 is 3.4% of average load 0.296301 LDB: TIME 17914 LOAD: AVG 0.296301 MAX 0.316776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17914 LOAD: AVG 0.296301 MAX 0.316776 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17914 LOAD: AVG 0.296301 MAX 0.31254 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17914 LDB: =============== DONE WITH MIGRATION ================ 17914 Info: useSync: 1 useProxySync: 0 PRESSURE: 43029500 521.62 227.482 -250.483 227.482 -367.12 -352.749 -250.483 -352.749 -127.053 GPRESSURE: 43029500 573.344 175.461 -312.741 114.98 -301.085 -301.225 -124.539 -269.766 -177.281 PRESSAVG: 43029500 34.3946 6.95553 18.9726 6.95553 -24.4203 -2.15921 18.9726 -2.15921 4.69689 GPRESSAVG: 43029500 33.7088 4.98641 21.1194 5.75159 -22.6565 -0.0845913 20.8434 0.000777236 3.93569 TIMING: 43029500 CPU: 17914.8, 0.00840587/step Wall: 17914.8, 0.00840587/step, 16.2759 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43029500 1880.5907 10233.1755 6846.3063 87.1828 -67789.5552 -495.6057 0.0000 0.0000 21990.1683 -27247.7374 310.7542 -49237.9057 -27069.2978 308.9129 9.1489 31.6597 311348.8645 4.8904 4.9960 WRITING COORDINATES TO DCD FILE AT STEP 43030000 WRITING COORDINATES TO RESTART FILE AT STEP 43030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43030000 -785.423 -343.612 -135.086 -343.612 -63.6814 274.398 -135.086 274.398 -464.463 GPRESSURE: 43030000 -713.849 -162.519 11.7276 -123.217 -135.029 401.828 -170.535 260.69 -352.473 PRESSAVG: 43030000 -73.8954 -47.1416 -80.7939 -47.1416 20.7834 1.55447 -80.7939 1.55447 -30.1019 GPRESSAVG: 43030000 -74.5613 -46.3443 -80.0429 -43.0322 21.7346 1.93619 -79.8975 2.05068 -28.6094 TIMING: 43030000 CPU: 17919, 0.00839389/step Wall: 17919, 0.00839389/step, 16.2515 hours remaining, 3839.140625 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: 43030000 1838.8721 10358.5916 6885.8289 85.9718 -67799.9041 -575.6517 0.0000 0.0000 21818.6170 -27387.6744 308.3299 -49206.2914 -27215.5631 309.6685 -437.8557 -400.4506 313025.0774 -27.7380 -27.1454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43030000 PRESSURE: 43030500 152.483 -268.301 270.632 -268.301 372.391 21.9178 270.632 21.9178 403.707 GPRESSURE: 43030500 132.144 -125.307 319.969 -235.888 441.778 -217.742 263.56 -45.6112 382.673 PRESSAVG: 43030500 -38.0301 -47.7994 -28.3018 -47.7994 58.9191 47.2821 -28.3018 47.2821 -1.56924 GPRESSAVG: 43030500 -35.6503 -50.4774 -29.1265 -46.8108 59.6767 46.765 -28.965 49.2661 -4.92458 TIMING: 43030500 CPU: 17923.2, 0.00841353/step Wall: 17923.2, 0.00841354/step, 16.2884 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43030500 1865.1137 10380.4767 6791.1296 84.1293 -67744.5314 -609.4680 0.0000 0.0000 21947.1967 -27285.9535 310.1469 -49233.1501 -27115.8776 310.3589 309.5270 318.8649 310925.6442 6.4399 6.3673 LDB: ============= START OF LOAD BALANCING ============== 17927.1 LDB: ============== END OF LOAD BALANCING =============== 17927.1 LDB: =============== DONE WITH MIGRATION ================ 17927.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17927.4 LDB: Largest compute 952 load 0.038724 is 13.0% of average load 0.297391 LDB: Average compute 0.010227 is 3.4% of average load 0.297391 LDB: TIME 17927.4 LOAD: AVG 0.297391 MAX 0.317491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17927.4 LOAD: AVG 0.297391 MAX 0.317491 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17927.4 LOAD: AVG 0.297391 MAX 0.313399 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17927.4 LDB: =============== DONE WITH MIGRATION ================ 17927.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43031000 -330.09 201.966 -0.436079 201.966 -497.379 -194.662 -0.436079 -194.662 -289.58 GPRESSURE: 43031000 -389.978 207.921 -8.08436 297.805 -304.69 -198.79 -23.1967 -51.4371 -394.912 PRESSAVG: 43031000 -75.0415 -20.5965 21.2177 -20.5965 81.2613 41.3004 21.2177 41.3004 2.11925 GPRESSAVG: 43031000 -74.9304 -19.2774 20.3828 -21.6382 80.7519 42.1354 19.4267 40.3893 1.99089 TIMING: 43031000 CPU: 17927.4, 0.0084445/step Wall: 17927.4, 0.0084445/step, 16.3471 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43031000 1942.9685 10242.6847 6863.1414 74.8342 -67370.0216 -906.0432 0.0000 0.0000 21847.4666 -27304.9696 308.7376 -49152.4361 -27134.8364 310.5437 -372.3498 -363.1936 311896.4618 2.7797 2.6041 PRESSURE: 43031500 154.812 -200.869 85.7196 -200.869 70.3673 -254.039 85.7196 -254.039 -38.1036 GPRESSURE: 43031500 239.671 -307.524 144.85 -261.468 45.639 -247.91 21.795 -284.548 47.941 PRESSAVG: 43031500 -49.4227 -21.6065 82.6439 -21.6065 -10.9493 47.5779 82.6439 47.5779 35.145 GPRESSAVG: 43031500 -48.0149 -18.9017 81.8798 -23.1217 -11.9967 45.6074 86.0459 47.4065 34.209 TIMING: 43031500 CPU: 17931.6, 0.00846832/step Wall: 17931.6, 0.00846832/step, 16.3921 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43031500 1914.4343 10389.3890 6857.4686 97.8356 -67879.4160 -523.9532 0.0000 0.0000 21908.6136 -27235.6281 309.6017 -49144.2417 -27064.5268 310.4973 62.3585 111.0838 310261.6265 -8.4090 -8.6008 PRESSURE: 43032000 -200.913 32.7022 -83.6517 32.7022 -67.0162 67.6454 -83.6517 67.6454 -998.151 GPRESSURE: 43032000 -216.036 127.803 -66.8082 9.66897 -167.448 140.812 -189.228 225.172 -835.337 PRESSAVG: 43032000 18.4458 33.4401 12.4754 33.4401 -32.4146 -37.9762 12.4754 -37.9762 19.5426 GPRESSAVG: 43032000 18.5518 31.4234 10.1222 34.1198 -33.2734 -38.1412 14.8776 -38.3571 19.2974 TIMING: 43032000 CPU: 17935.8, 0.00840241/step Wall: 17935.8, 0.00840241/step, 16.2633 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43032000 1875.9689 10316.1157 6852.5524 86.6816 -67454.2132 -989.3100 0.0000 0.0000 21804.4825 -27507.7221 308.1302 -49312.2047 -27335.0416 309.0805 -422.0268 -406.2739 310390.9793 1.8579 1.5253 LDB: ============= START OF LOAD BALANCING ============== 17940.6 LDB: ============== END OF LOAD BALANCING =============== 17940.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17940.6 LDB: ============= START OF LOAD BALANCING ============== 17940.9 LDB: Largest compute 952 load 0.039116 is 13.2% of average load 0.296198 LDB: Average compute 0.010203 is 3.4% of average load 0.296198 LDB: TIME 17940.9 LOAD: AVG 0.296198 MAX 0.316764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17940.9 LOAD: AVG 0.296198 MAX 0.316764 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17940.9 LOAD: AVG 0.296198 MAX 0.312234 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17940.9 LDB: =============== DONE WITH MIGRATION ================ 17940.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43032500 123.5 203.193 93.4916 203.193 13.1344 142.893 93.4916 142.893 651.833 GPRESSURE: 43032500 174.354 288.828 250.946 195.921 -29.9396 89.0546 152.872 154.359 620.193 PRESSAVG: 43032500 27.7509 33.7791 -9.75612 33.7791 -29.4018 -0.0207448 -9.75612 -0.0207448 -2.16774 GPRESSAVG: 43032500 26.6127 32.1979 -8.94648 35.289 -30.2992 -1.00346 -8.55381 -0.312416 -1.0677 TIMING: 43032500 CPU: 17940.1, 0.00843666/step Wall: 17940.1, 0.00843666/step, 16.3285 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43032500 1852.2257 10476.9098 6856.7587 88.2303 -67999.0858 -503.9506 0.0000 0.0000 22114.6293 -27114.2826 312.5130 -49228.9119 -26942.0020 309.9730 262.8222 254.8691 310259.1706 -1.2729 -1.5847 PRESSURE: 43033000 559.49 80.1212 9.21872 80.1212 -222.711 97.6245 9.21872 97.6245 235.136 GPRESSURE: 43033000 393.706 75.6574 -87.0146 61.1011 60.733 149.839 -48.3429 390.376 140.84 PRESSAVG: 43033000 74.5919 40.8885 43.2027 40.8885 -1.97503 56.4827 43.2027 56.4827 4.87206 GPRESSAVG: 43033000 77.1175 40.1032 43.7801 40.8117 -1.49252 55.7726 44.0669 57.4419 3.67468 TIMING: 43033000 CPU: 17944.3, 0.00844803/step Wall: 17944.3, 0.00844803/step, 16.3493 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43033000 1863.5726 10312.7234 6855.9024 81.1224 -67677.6862 -637.5950 0.0000 0.0000 22120.1359 -27081.8245 312.5908 -49201.9604 -26915.7011 311.1361 190.6383 198.4262 310384.2296 25.8296 26.4332 PRESSURE: 43033500 -122.918 113.235 26.7568 113.235 -334.422 -200.329 26.7568 -200.329 21.3861 GPRESSURE: 43033500 -31.5528 -0.792364 -17.8621 49.269 -267.801 -155.936 82.25 -71.1831 -58.7786 PRESSAVG: 43033500 14.2643 85.6537 -14.4693 85.6537 -9.36587 62.5135 -14.4693 62.5135 5.99866 GPRESSAVG: 43033500 13.1756 86.0816 -14.9063 85.1952 -9.87546 60.8819 -16.5608 59.5214 6.07889 TIMING: 43033500 CPU: 17948.5, 0.00849599/step Wall: 17948.5, 0.00849599/step, 16.4409 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43033500 1939.5046 10289.4163 6860.3754 88.5330 -67803.6860 -591.8642 0.0000 0.0000 21974.4878 -27243.2331 310.5326 -49217.7208 -27079.3388 310.8716 -145.3181 -119.3775 311396.4684 3.6324 3.1263 LDB: ============= START OF LOAD BALANCING ============== 17954.1 LDB: ============== END OF LOAD BALANCING =============== 17954.1 LDB: =============== DONE WITH MIGRATION ================ 17954.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17954.5 LDB: Largest compute 952 load 0.039786 is 13.5% of average load 0.295747 LDB: Average compute 0.010189 is 3.4% of average load 0.295747 LDB: TIME 17954.5 LOAD: AVG 0.295747 MAX 0.318615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17954.5 LOAD: AVG 0.295747 MAX 0.318615 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17954.5 LOAD: AVG 0.295747 MAX 0.311489 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17954.5 LDB: =============== DONE WITH MIGRATION ================ 17954.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43034000 -209.39 -164.209 -145.091 -164.209 70.7617 3.29195 -145.091 3.29195 -671.249 GPRESSURE: 43034000 -342.104 -216.623 -202.239 -110.344 97.8399 155.967 -28.8189 80.3539 -522.626 PRESSAVG: 43034000 -63.0821 30.7423 -41.8415 30.7423 16.2343 25.9038 -41.8415 25.9038 -12.3336 GPRESSAVG: 43034000 -61.9488 30.0009 -41.4179 32.2573 16.4554 27.6016 -42.6316 25.6855 -12.5044 TIMING: 43034000 CPU: 17952.7, 0.00843377/step Wall: 17952.7, 0.00843377/step, 16.3194 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43034000 1846.3103 10395.9012 6894.0729 82.0066 -67906.8079 -573.1948 0.0000 0.0000 22042.6061 -27219.1055 311.4952 -49261.7116 -27045.9952 311.0548 -269.9590 -255.6298 311919.4675 -19.7271 -19.3326 PRESSURE: 43034500 885.886 327.304 86.0582 327.304 202.583 125.423 86.0582 125.423 27.352 GPRESSURE: 43034500 777.39 306.987 -29.6207 389.325 278.151 145.947 -75.4539 55.4773 56.875 PRESSAVG: 43034500 -42.4358 -5.77651 -14.6241 -5.77651 50.5339 47.814 -14.6241 47.814 36.3389 GPRESSAVG: 43034500 -41.7018 -5.28599 -13.258 -5.70622 51.8921 45.8712 -14.7154 50.7969 36.546 TIMING: 43034500 CPU: 17956.9, 0.00835104/step Wall: 17956.9, 0.00835104/step, 16.1581 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43034500 1878.7662 10497.6038 6873.5513 80.6811 -68050.9117 -250.6389 0.0000 0.0000 21973.0457 -26997.9026 310.5122 -48970.9483 -26833.0588 311.5864 371.9403 370.8052 311796.2194 14.8123 15.5788 WRITING COORDINATES TO DCD FILE AT STEP 43035000 WRITING COORDINATES TO RESTART FILE AT STEP 43035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43035000 -245.792 0.580484 -60.9912 0.580484 132.781 -235.135 -60.9912 -235.135 -302.464 GPRESSURE: 43035000 -30.2237 12.8059 -10.5026 47.1303 29.966 -153.003 -23.9524 -192.334 -395.74 PRESSAVG: 43035000 18.0221 32.7721 22.3519 32.7721 -21.6685 49.7039 22.3519 49.7039 2.38866 GPRESSAVG: 43035000 16.787 34.7815 21.353 31.7671 -21.7373 50.9626 21.5295 46.6116 2.8828 TIMING: 43035000 CPU: 17961.1, 0.00839425/step Wall: 17961.1, 0.00839425/step, 16.2405 hours remaining, 3839.140625 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: 43035000 1863.8088 10311.2508 6930.1190 94.5341 -68127.6378 -424.2595 0.0000 0.0000 22102.9794 -27249.2052 312.3484 -49352.1846 -27084.0825 310.8526 -138.4918 -131.9993 310607.6612 -0.4193 -0.6892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43035000 PRESSURE: 43035500 -69.4831 77.1039 78.0668 77.1039 316.264 352.163 78.0668 352.163 -115.302 GPRESSURE: 43035500 -60.5992 228.449 114.127 -20.3543 450.479 366.797 -21.4915 165.883 -138.292 PRESSAVG: 43035500 27.3789 45.975 -13.1639 45.975 -30.3204 4.00368 -13.1639 4.00368 -3.16009 GPRESSAVG: 43035500 28.7894 47.7785 -11.3063 44.7949 -31.245 1.87256 -15.1565 8.29922 -4.25437 TIMING: 43035500 CPU: 17965.3, 0.00843493/step Wall: 17965.3, 0.00843492/step, 16.3181 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43035500 1839.4721 10290.8041 6894.6571 78.7393 -67683.8701 -682.9012 0.0000 0.0000 21898.8311 -27364.2678 309.4634 -49263.0988 -27183.2985 310.1435 43.8262 83.8626 310412.6258 -2.0339 -2.2367 LDB: ============= START OF LOAD BALANCING ============== 17967.6 LDB: ============== END OF LOAD BALANCING =============== 17967.6 LDB: =============== DONE WITH MIGRATION ================ 17967.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17967.9 LDB: Largest compute 127 load 0.039674 is 13.4% of average load 0.296433 LDB: Average compute 0.010185 is 3.4% of average load 0.296433 LDB: TIME 17967.9 LOAD: AVG 0.296433 MAX 0.321929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17967.9 LOAD: AVG 0.296433 MAX 0.321929 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17967.9 LOAD: AVG 0.296433 MAX 0.311863 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17967.9 LDB: =============== DONE WITH MIGRATION ================ 17967.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43036000 72.0582 -145.8 104.686 -145.8 242.939 124.917 104.686 124.917 -20.3291 GPRESSURE: 43036000 19.0369 -51.8873 154.401 -202.625 202.957 259.568 382.331 226.791 106.806 PRESSAVG: 43036000 -14.0636 29.3355 -20.7568 29.3355 33.7407 16.3819 -20.7568 16.3819 -10.191 GPRESSAVG: 43036000 -13.9706 27.8422 -22.1961 31.1771 36.2778 16.7263 -21.2232 17.9046 -9.15148 TIMING: 43036000 CPU: 17969.6, 0.00845826/step Wall: 17969.6, 0.00845826/step, 16.362 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43036000 1822.4755 10244.4663 6808.1891 85.6860 -67605.2497 -761.7401 0.0000 0.0000 22110.9429 -27295.2300 312.4609 -49406.1728 -27115.4315 309.8845 98.2227 109.5999 311046.4674 3.1620 4.3852 PRESSURE: 43036500 51.1225 200.793 93.6676 200.793 -19.5941 199.098 93.6676 199.098 995.531 GPRESSURE: 43036500 -60.4154 189.911 237.144 352.358 147.913 68.5544 -41.1232 113.779 999.948 PRESSAVG: 43036500 -1.37967 65.3251 -36.2977 65.3251 -7.73684 44.5531 -36.2977 44.5531 -5.87957 GPRESSAVG: 43036500 -0.851422 66.6439 -36.3522 67.1197 -7.05884 43.2628 -36.0997 43.9989 -6.20662 TIMING: 43036500 CPU: 17973.8, 0.00844147/step Wall: 17973.8, 0.00844147/step, 16.3284 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43036500 1850.6559 10415.6755 6851.0657 87.2865 -67818.7787 -512.7670 0.0000 0.0000 21852.1791 -27274.6830 308.8042 -49126.8621 -27112.4492 309.8206 342.3533 362.4820 310448.1634 -4.9987 -4.7056 PRESSURE: 43037000 -403.898 88.4026 -95.5806 88.4026 -84.8183 -13.138 -95.5806 -13.138 -713.077 GPRESSURE: 43037000 -365.541 150.594 -105.56 101.86 -165.952 95.5725 -23.3994 71.0359 -597.979 PRESSAVG: 43037000 -37.816 57.7054 27.7713 57.7054 46.8887 61.9292 27.7713 61.9292 -16.7797 GPRESSAVG: 43037000 -38.1819 57.2888 29.5328 56.3728 47.8115 64.1906 27.9919 63.445 -14.9744 TIMING: 43037000 CPU: 17978, 0.00842318/step Wall: 17978, 0.00842319/step, 16.2918 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43037000 1914.5488 10337.2938 6818.1789 87.7552 -67791.3180 -470.6822 0.0000 0.0000 22006.7968 -27097.4269 310.9892 -49104.2237 -26910.8377 310.0346 -400.5979 -376.4908 312975.0852 -2.5690 -1.7816 LDB: ============= START OF LOAD BALANCING ============== 17981.1 LDB: ============== END OF LOAD BALANCING =============== 17981.1 LDB: =============== DONE WITH MIGRATION ================ 17981.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17981.4 LDB: Largest compute 952 load 0.037753 is 12.8% of average load 0.295886 LDB: Average compute 0.010155 is 3.4% of average load 0.295886 LDB: TIME 17981.4 LOAD: AVG 0.295886 MAX 0.316281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17981.4 LOAD: AVG 0.295886 MAX 0.316281 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17981.4 LOAD: AVG 0.295886 MAX 0.311412 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17981.4 LDB: =============== DONE WITH MIGRATION ================ 17981.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43037500 -381.85 239.304 1.43359 239.304 -216.995 94.1403 1.43359 94.1403 155.49 GPRESSURE: 43037500 -365.923 208.051 -38.6106 315.244 -231.029 74.9928 -60.8794 -38.9964 199.953 PRESSAVG: 43037500 -11.0732 72.433 38.2157 72.433 24.5133 -33.0259 38.2157 -33.0259 8.65197 GPRESSAVG: 43037500 -11.8667 70.2159 34.707 72.2412 25.6523 -33.8565 37.3111 -32.3992 6.90799 TIMING: 43037500 CPU: 17982.2, 0.0084007/step Wall: 17982.2, 0.0084007/step, 16.2472 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43037500 1859.6416 10257.6210 6882.3860 78.3005 -67668.6773 -733.7063 0.0000 0.0000 21901.1989 -27423.2356 309.4969 -49324.4345 -27247.5066 310.3007 -147.7854 -132.3331 312471.4260 7.3640 6.8978 PRESSURE: 43038000 -32.5051 70.7598 354.71 70.7598 -318.296 132.841 354.71 132.841 63.53 GPRESSURE: 43038000 -39.1677 200.288 142.901 -57.1828 -346.383 124.965 199.509 228.982 119.687 PRESSAVG: 43038000 -30.3003 10.6334 22.4886 10.6334 30.5849 14.4084 22.4886 14.4084 35.67 GPRESSAVG: 43038000 -31.964 11.0235 23.6378 9.992 29.8497 14.97 23.5191 14.9702 36.3019 TIMING: 43038000 CPU: 17986.4, 0.00839987/step Wall: 17986.4, 0.00839987/step, 16.2444 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43038000 1889.2177 10273.0089 6812.6291 82.1964 -67878.8438 -582.2060 0.0000 0.0000 22106.9177 -27297.0801 312.4040 -49403.9978 -27126.2556 309.3306 -95.7570 -88.6212 312092.5583 11.9849 11.3959 PRESSURE: 43038500 218.78 -104.13 -38.7449 -104.13 -398.157 -290.594 -38.7449 -290.594 -884.772 GPRESSURE: 43038500 196.637 -121.049 -120.901 -36.2986 -300.23 -90.5296 -52.5373 -147.754 -938.84 PRESSAVG: 43038500 29.7808 -4.64335 13.2114 -4.64335 14.9179 -11.3188 13.2114 -11.3188 1.39277 GPRESSAVG: 43038500 28.7361 -5.10296 15.1314 -5.71128 14.4229 -11.3282 10.3235 -14.5501 2.55066 TIMING: 43038500 CPU: 17990.6, 0.00842718/step Wall: 17990.6, 0.00842718/step, 16.2961 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43038500 1891.8371 10354.2520 6811.5953 89.4177 -67684.5032 -696.4472 0.0000 0.0000 21939.2098 -27294.6384 310.0341 -49233.8483 -27133.3506 310.4095 -354.7163 -347.4776 311968.4082 15.3638 15.2366 LDB: ============= START OF LOAD BALANCING ============== 17994.5 LDB: ============== END OF LOAD BALANCING =============== 17994.5 LDB: =============== DONE WITH MIGRATION ================ 17994.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17994.9 LDB: Largest compute 127 load 0.041749 is 14.1% of average load 0.297086 LDB: Average compute 0.010198 is 3.4% of average load 0.297086 LDB: TIME 17994.9 LOAD: AVG 0.297086 MAX 0.335981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 17994.9 LOAD: AVG 0.297086 MAX 0.335981 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 17994.9 LOAD: AVG 0.297086 MAX 0.312572 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 17994.9 LDB: =============== DONE WITH MIGRATION ================ 17994.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43039000 291.941 76.5301 103.741 76.5301 -148.494 -56.5127 103.741 -56.5127 263.921 GPRESSURE: 43039000 149.846 245.517 -144.707 97.7981 33.4212 5.63215 133.602 68.7391 296.364 PRESSAVG: 43039000 -15.2463 22.9014 -26.9946 22.9014 26.9592 24.1606 -26.9946 24.1606 13.3007 GPRESSAVG: 43039000 -14.0962 23.7317 -26.7821 22.2981 28.0784 23.9712 -28.374 27.0428 14.1655 TIMING: 43039000 CPU: 17994.8, 0.00845693/step Wall: 17994.8, 0.00845693/step, 16.3524 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43039000 1889.4994 10329.0995 6913.9042 81.0496 -67719.7344 -447.2661 0.0000 0.0000 22284.0284 -26669.4194 314.9069 -48953.4479 -26494.7875 311.4681 135.7895 159.8770 312427.5275 8.3379 9.3826 PRESSURE: 43039500 764.666 -185.774 -235.845 -185.774 531.86 111.512 -235.845 111.512 221.437 GPRESSURE: 43039500 890.771 40.8885 -264.341 -194.45 514.044 158.286 -203.819 1.36299 228.216 PRESSAVG: 43039500 31.9277 46.3853 -64.7908 46.3853 -19.9368 2.71361 -64.7908 2.71361 31.8889 GPRESSAVG: 43039500 32.3429 46.0438 -63.828 43.3549 -19.9782 2.64535 -66.3052 4.90989 32.0976 TIMING: 43039500 CPU: 17999, 0.0083527/step Wall: 17999, 0.0083527/step, 16.1497 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43039500 1879.3774 10362.5796 6860.4962 87.0220 -67754.7798 -517.4498 0.0000 0.0000 22073.7493 -27009.0051 311.9353 -49082.7544 -26840.3809 311.9111 505.9875 544.3436 310963.7035 14.6266 14.8208 WRITING COORDINATES TO DCD FILE AT STEP 43040000 WRITING COORDINATES TO RESTART FILE AT STEP 43040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43040000 354.851 -137.443 93.3978 -137.443 168.082 -40.9597 93.3978 -40.9597 395.966 GPRESSURE: 43040000 348.441 -101.817 66.7007 -200.405 130.354 -255.426 -112.06 152.664 475.174 PRESSAVG: 43040000 -16.3825 -38.9287 -26.3738 -38.9287 -21.3936 70.7667 -26.3738 70.7667 26.324 GPRESSAVG: 43040000 -17.4373 -39.9956 -26.005 -37.3229 -22.5881 71.6027 -27.379 69.204 26.104 TIMING: 43040000 CPU: 18003.2, 0.00847169/step Wall: 18003.2, 0.00847169/step, 16.3786 hours remaining, 3839.140625 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: 43040000 1923.4974 10343.0676 6853.8901 87.3888 -67981.7961 -421.7896 0.0000 0.0000 21962.7204 -27233.0215 310.3663 -49195.7418 -27070.4619 310.6016 306.2997 317.9896 309959.7475 -3.8174 -4.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43040000 LDB: ============= START OF LOAD BALANCING ============== 18008 LDB: ============== END OF LOAD BALANCING =============== 18008 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18008 LDB: ============= START OF LOAD BALANCING ============== 18008.3 LDB: Largest compute 952 load 0.038053 is 12.8% of average load 0.296765 LDB: Average compute 0.010195 is 3.4% of average load 0.296765 LDB: TIME 18008.3 LOAD: AVG 0.296765 MAX 0.323978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18008.3 LOAD: AVG 0.296765 MAX 0.323978 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18008.3 LOAD: AVG 0.296765 MAX 0.312366 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18008.4 LDB: =============== DONE WITH MIGRATION ================ 18008.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43040500 -160.761 88.1941 -95.2629 88.1941 70.4037 -518.338 -95.2629 -518.338 -544.162 GPRESSURE: 43040500 -307.004 43.3118 -241.985 134.814 113.498 -358.127 -54.6449 -294.324 -405.46 PRESSAVG: 43040500 12.8464 -2.1744 -42.8742 -2.1744 -48.789 77.4737 -42.8742 77.4737 27.8968 GPRESSAVG: 43040500 13.2971 -1.01913 -45.876 -2.09492 -49.2701 76.8343 -41.9232 78.3146 29.787 TIMING: 43040500 CPU: 18007.5, 0.00842473/step Wall: 18007.5, 0.00842473/step, 16.2866 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43040500 1873.0232 10394.8827 6816.4285 90.7364 -68085.8787 -543.8426 0.0000 0.0000 21939.4293 -27515.2212 310.0372 -49454.6505 -27342.1872 309.5985 -211.5066 -199.6554 311604.8201 -2.6819 -2.0620 PRESSURE: 43041000 -176.056 -578.354 343.218 -578.354 157.366 -54.0676 343.218 -54.0676 569.97 GPRESSURE: 43041000 -129.118 -590.653 394.243 -459.458 213.556 68.8352 50.5928 30.2231 436.063 PRESSAVG: 43041000 9.2182 -19.0303 -20.2035 -19.0303 31.014 38.2369 -20.2035 38.2369 -3.39994 GPRESSAVG: 43041000 9.20018 -17.6715 -19.7942 -17.9834 33.1573 37.8743 -19.9652 40.3809 -4.07676 TIMING: 43041000 CPU: 18011.6, 0.0083345/step Wall: 18011.6, 0.0083345/step, 16.1111 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43041000 1899.7959 10310.0164 6864.7963 83.4348 -68066.8563 -544.1929 0.0000 0.0000 21950.0144 -27502.9914 310.1867 -49453.0058 -27333.3937 309.4867 183.7601 173.5003 311327.3211 12.2774 12.7602 PRESSURE: 43041500 468.633 326.171 -41.642 326.171 453.099 -578.603 -41.642 -578.603 583.135 GPRESSURE: 43041500 498.83 199.431 5.39501 151.148 486.353 -334.416 -57.6027 -361.039 568.956 PRESSAVG: 43041500 -30.8461 -39.0323 6.88213 -39.0323 0.36378 18.9136 6.88213 18.9136 -3.15068 GPRESSAVG: 43041500 -31.8382 -38.8551 7.49564 -36.4854 1.65642 19.9428 8.10394 18.065 -4.006 TIMING: 43041500 CPU: 18015.8, 0.00834292/step Wall: 18015.8, 0.00834292/step, 16.1262 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43041500 1825.3115 10393.9413 6842.5367 95.3993 -67738.4291 -507.4506 0.0000 0.0000 21963.1472 -27125.5438 310.3723 -49088.6910 -26952.1786 308.7998 501.6221 518.0465 311791.5054 -11.2110 -11.3959 LDB: ============= START OF LOAD BALANCING ============== 18021.4 LDB: ============== END OF LOAD BALANCING =============== 18021.4 LDB: =============== DONE WITH MIGRATION ================ 18021.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18021.7 LDB: Largest compute 2936 load 0.045593 is 15.4% of average load 0.296144 LDB: Average compute 0.010189 is 3.4% of average load 0.296144 LDB: TIME 18021.7 LOAD: AVG 0.296144 MAX 0.322102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18021.7 LOAD: AVG 0.296144 MAX 0.322102 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18021.7 LOAD: AVG 0.296144 MAX 0.311997 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18021.7 LDB: =============== DONE WITH MIGRATION ================ 18021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43042000 -583.721 -3.42038 -336.497 -3.42038 54.9947 -14.0941 -336.497 -14.0941 -129.8 GPRESSURE: 43042000 -531.615 47.3546 -319.423 108.821 48.2912 76.2518 -363.29 93.3389 -160.907 PRESSAVG: 43042000 -5.55715 43.7403 -4.38993 43.7403 3.23334 -6.36944 -4.38993 -6.36943 4.26258 GPRESSAVG: 43042000 -4.99922 41.9692 -6.13193 44.9419 2.78827 -4.94398 -2.64042 -7.73521 4.51393 TIMING: 43042000 CPU: 18020, 0.00838143/step Wall: 18020, 0.00838143/step, 16.1995 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43042000 1877.8990 10269.5585 6897.9338 90.5204 -67425.1524 -808.2009 0.0000 0.0000 21768.9395 -27328.5022 307.6279 -49097.4417 -27155.3797 310.0478 -219.5087 -214.7437 312130.4930 0.6463 0.7677 PRESSURE: 43042500 -415.65 312.972 -156.18 312.972 -108.313 95.9042 -156.18 95.9042 -330.988 GPRESSURE: 43042500 -281.042 255.675 -89.2288 254.355 -148.721 -46.8359 -239.976 137.872 -369.537 PRESSAVG: 43042500 -24.1548 20.4686 -14.8631 20.4686 65.3996 -7.80192 -14.8631 -7.80192 33.1032 GPRESSAVG: 43042500 -25.9004 18.5549 -15.9489 20.3221 64.3913 -8.51204 -15.4844 -6.61452 32.3638 TIMING: 43042500 CPU: 18024.2, 0.00837361/step Wall: 18024.2, 0.00837361/step, 16.1832 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43042500 1894.8628 10261.3610 6936.3708 88.3057 -67396.9664 -723.4325 0.0000 0.0000 21984.7818 -26954.7168 310.6781 -48939.4986 -26774.3968 310.0707 -284.9838 -266.4333 311979.8817 24.7826 23.6182 PRESSURE: 43043000 -23.1215 232.552 -232.131 232.552 59.9614 -156.257 -232.131 -156.257 281.846 GPRESSURE: 43043000 -65.526 198.931 -296.134 97.161 125.151 -20.651 -89.1498 -194.47 337.093 PRESSAVG: 43043000 -43.8416 58.1163 -85.2347 58.1163 38.0466 8.30195 -85.2347 8.30195 -33.6768 GPRESSAVG: 43043000 -44.8507 60.482 -83.1405 58.4281 39.4879 8.94649 -86.9781 9.07889 -31.487 TIMING: 43043000 CPU: 18028.4, 0.00836522/step Wall: 18028.4, 0.00836522/step, 16.1658 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43043000 1880.7595 10351.9501 6862.7540 85.5939 -67718.8446 -585.3852 0.0000 0.0000 22103.6693 -27019.5030 312.3581 -49123.1723 -26846.9271 311.4298 106.2288 132.2394 312156.0129 -13.1573 -12.2832 PRESSURE: 43043500 18.6749 -6.40626 -302.597 -6.40626 -164.524 298.51 -302.597 298.51 123.741 GPRESSURE: 43043500 -14.9835 -109.951 -313.737 86.1467 -104.203 48.757 -465.536 157.349 209.911 PRESSAVG: 43043500 -25.8305 7.20893 -59.2656 7.20893 18.4158 9.81959 -59.2656 9.81959 17.8038 GPRESSAVG: 43043500 -25.0566 7.96482 -61.0924 7.07613 19.5033 7.895 -56.2936 8.44542 16.4783 TIMING: 43043500 CPU: 18032.5, 0.00833174/step Wall: 18032.5, 0.00833174/step, 16.0999 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43043500 1877.5268 10498.2846 6838.0251 81.7196 -67578.7070 -602.0652 0.0000 0.0000 21922.0705 -26963.1456 309.7918 -48885.2161 -26792.3867 311.5400 -7.3694 30.2414 311063.0084 3.4631 3.6417 LDB: ============= START OF LOAD BALANCING ============== 18034.8 LDB: ============== END OF LOAD BALANCING =============== 18034.8 LDB: =============== DONE WITH MIGRATION ================ 18034.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18035.1 LDB: Largest compute 1844 load 0.038238 is 12.9% of average load 0.296534 LDB: Average compute 0.010184 is 3.4% of average load 0.296534 LDB: TIME 18035.1 LOAD: AVG 0.296534 MAX 0.318385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18035.1 LOAD: AVG 0.296534 MAX 0.318385 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18035.1 LOAD: AVG 0.296534 MAX 0.312753 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18035.1 LDB: =============== DONE WITH MIGRATION ================ 18035.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43044000 154.437 -232.128 7.65445 -232.128 -69.2858 318.415 7.65445 318.415 47.4582 GPRESSURE: 43044000 178.834 -123.502 -42.4584 -237.515 -96.7412 252.162 207.021 166.704 83.8925 PRESSAVG: 43044000 -43.9618 14.5963 3.35676 14.5963 28.257 22.7698 3.35676 22.7698 4.13693 GPRESSAVG: 43044000 -44.1092 13.4113 3.03495 13.7222 28.2541 25.3288 3.15151 21.6442 5.08075 TIMING: 43044000 CPU: 18036.7, 0.00844114/step Wall: 18036.7, 0.00844114/step, 16.3102 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43044000 1910.7431 10395.8835 6871.2358 81.1701 -67968.8865 -425.0879 0.0000 0.0000 21942.4613 -27192.4806 310.0800 -49134.9419 -27026.9391 310.4564 44.2030 55.3283 311980.8384 -3.8560 -3.5914 PRESSURE: 43044500 119.122 58.4684 -270.889 58.4684 23.8644 -108.768 -270.889 -108.768 1136.13 GPRESSURE: 43044500 235.398 23.5817 -182.979 166.338 110.568 -76.3765 -263.755 -189.917 975.187 PRESSAVG: 43044500 -78.9455 10.2888 -6.97472 10.2888 26.7778 37.0606 -6.97472 37.0606 -11.5409 GPRESSAVG: 43044500 -79.3255 10.404 -6.50487 14.223 27.6234 35.3303 -6.6764 39.4257 -9.98253 TIMING: 43044500 CPU: 18041, 0.00842718/step Wall: 18041, 0.00842719/step, 16.282 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43044500 1904.1727 10394.8272 6858.1930 75.6802 -67628.0468 -556.2720 0.0000 0.0000 21863.9366 -27087.5092 308.9703 -48951.4458 -26929.3354 310.6225 426.3736 440.3842 310644.2743 -21.2362 -20.5615 WRITING COORDINATES TO DCD FILE AT STEP 43045000 WRITING COORDINATES TO RESTART FILE AT STEP 43045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43045000 -547.186 -138.421 -265.039 -138.421 -315.158 312.876 -265.039 312.876 278.119 GPRESSURE: 43045000 -462.321 -7.25614 -151.814 -37.2413 -345.396 237.839 -360.251 183.097 281.235 PRESSAVG: 43045000 15.5828 -5.55328 -15.5864 -5.55328 29.3379 7.93682 -15.5864 7.93682 -2.19012 GPRESSAVG: 43045000 16.6918 -2.13306 -14.4126 -8.84036 28.5225 8.02363 -18.7859 4.24114 -2.41314 TIMING: 43045000 CPU: 18045.2, 0.00851296/step Wall: 18045.2, 0.00851296/step, 16.4466 hours remaining, 3839.140625 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: 43045000 1882.2200 10478.6905 6856.1671 93.1459 -67731.2195 -668.8524 0.0000 0.0000 22010.9485 -27078.8999 311.0478 -49089.8484 -26912.2182 310.5831 -194.7416 -175.4941 311143.3461 14.2435 14.2671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43045000 LDB: ============= START OF LOAD BALANCING ============== 18048.3 LDB: ============== END OF LOAD BALANCING =============== 18048.3 LDB: =============== DONE WITH MIGRATION ================ 18048.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18048.6 LDB: Largest compute 2936 load 0.039032 is 13.2% of average load 0.296067 LDB: Average compute 0.010174 is 3.4% of average load 0.296067 LDB: TIME 18048.6 LOAD: AVG 0.296067 MAX 0.315868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18048.6 LOAD: AVG 0.296067 MAX 0.315868 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18048.6 LOAD: AVG 0.296067 MAX 0.312068 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18048.6 LDB: =============== DONE WITH MIGRATION ================ 18048.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43045500 -300.811 335.82 -137.606 335.82 -58.4747 79.4587 -137.606 79.4587 -41.8743 GPRESSURE: 43045500 -212.797 79.7617 -174.371 325.784 -250.844 46.6131 -231.159 250.563 102.57 PRESSAVG: 43045500 35.731 39.3398 10.8354 39.3398 -40.1328 11.6542 10.8354 11.6542 -0.747193 GPRESSAVG: 43045500 35.3699 37.5978 8.27667 38.6936 -42.2172 13.6945 12.9413 11.5266 0.00607711 TIMING: 43045500 CPU: 18049.4, 0.00846744/step Wall: 18049.4, 0.00846744/step, 16.3574 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43045500 1812.7128 10371.8392 6870.0720 78.9831 -67736.1793 -595.9196 0.0000 0.0000 22094.9609 -27103.5308 312.2350 -49198.4917 -26930.6471 310.6021 -133.7201 -120.3568 311802.0532 -1.7163 -2.2804 PRESSURE: 43046000 -335.104 250.565 90.4393 250.565 53.241 169.735 90.4393 169.735 -111.709 GPRESSURE: 43046000 -194.725 226.941 151.103 115.953 -44.0171 193.374 125.415 182.767 -28.6008 PRESSAVG: 43046000 68.8844 1.96922 4.22345 1.96922 -24.5799 -11.714 4.22345 -11.714 -1.85291 GPRESSAVG: 43046000 69.9019 4.32092 4.47084 2.89608 -25.083 -13.9764 3.95496 -11.298 -1.60608 TIMING: 43046000 CPU: 18053.7, 0.00843904/step Wall: 18053.7, 0.00843904/step, 16.3014 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43046000 1868.7902 10341.1714 6874.2712 83.4936 -67738.6321 -620.7324 0.0000 0.0000 22148.8574 -27042.7808 312.9967 -49191.6382 -26864.5493 312.0366 -131.1908 -89.1143 311662.2546 14.1505 14.4043 PRESSURE: 43046500 192.178 -78.5327 333.196 -78.5327 416.835 110.01 333.196 110.01 340.603 GPRESSURE: 43046500 140.29 -115.047 488.049 80.7903 417.502 97.3279 223.527 94.0949 511.346 PRESSAVG: 43046500 5.69625 -23.0192 4.55409 -23.0192 -29.4282 -40.3664 4.55409 -40.3664 -9.83544 GPRESSAVG: 43046500 6.96668 -25.0733 3.64432 -23.5645 -29.5974 -42.1519 3.61351 -39.2981 -9.28237 TIMING: 43046500 CPU: 18057.9, 0.00844725/step Wall: 18057.9, 0.00844725/step, 16.3161 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43046500 1849.1153 10387.7174 6874.9089 76.5239 -68101.8803 -401.5109 0.0000 0.0000 22033.7581 -27281.3675 311.3702 -49315.1256 -27112.2640 310.5654 316.5386 356.3793 312083.7055 -11.1891 -10.6377 LDB: ============= START OF LOAD BALANCING ============== 18061.8 LDB: ============== END OF LOAD BALANCING =============== 18061.8 LDB: =============== DONE WITH MIGRATION ================ 18061.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18062.2 LDB: Largest compute 1334 load 0.040061 is 13.5% of average load 0.295713 LDB: Average compute 0.010183 is 3.4% of average load 0.295713 LDB: TIME 18062.2 LOAD: AVG 0.295713 MAX 0.318905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18062.2 LOAD: AVG 0.295713 MAX 0.318905 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18062.2 LOAD: AVG 0.295713 MAX 0.311479 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18062.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18062.2 PRESSURE: 43047000 500.066 342.027 29.8681 342.027 166.833 257.833 29.8681 257.833 -624.686 GPRESSURE: 43047000 441.739 359.164 -41.8363 532.781 133.25 361.123 104.674 136.921 -480.655 PRESSAVG: 43047000 -9.98313 36.5135 -36.2181 36.5135 -3.92463 0.652347 -36.2181 0.652347 -2.32307 GPRESSAVG: 43047000 -10.9152 35.4498 -38.4156 38.5594 -3.62018 0.758053 -35.9106 1.14296 -1.42134 TIMING: 43047000 CPU: 18062.1, 0.00847126/step Wall: 18062.1, 0.00847126/step, 16.3613 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43047000 1871.6525 10313.1491 6850.0109 83.7460 -67866.9532 -490.1378 0.0000 0.0000 22111.1314 -27127.4011 312.4636 -49238.5326 -26957.4859 310.4942 14.0708 31.4446 310189.7167 -5.4103 -5.3189 PRESSURE: 43047500 276.032 -232.592 -72.4641 -232.592 309.574 239.265 -72.4641 239.265 78.4871 GPRESSURE: 43047500 351.378 -98.987 8.48609 -175.389 349.257 175.901 -92.2725 177.605 29.2851 PRESSAVG: 43047500 16.834 -3.90164 -4.07478 -3.90164 28.3156 -3.3363 -4.07478 -3.3363 -17.5186 GPRESSAVG: 43047500 17.2415 -3.6624 -3.95773 -4.53583 27.7477 -4.47659 -4.7101 -2.2103 -18.2541 TIMING: 43047500 CPU: 18066.3, 0.00843166/step Wall: 18066.3, 0.00843166/step, 16.2836 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43047500 1910.0216 10362.3763 6839.2565 93.5072 -67751.1484 -593.6615 0.0000 0.0000 22037.0136 -27102.6345 311.4162 -49139.6481 -26934.0171 310.3152 221.3644 243.3066 310517.0200 9.2103 8.9117 PRESSURE: 43048000 -383.111 122.846 198.202 122.846 -210.317 228.232 198.202 228.232 -451.609 GPRESSURE: 43048000 -215.51 38.3008 94.4038 172.441 -241.356 169.112 -25.1141 438.995 -476.313 PRESSAVG: 43048000 -99.1522 3.32511 24.9042 3.32511 28.4224 -13.3794 24.9042 -13.3794 -25.7808 GPRESSAVG: 43048000 -97.7411 4.9751 24.5202 2.89908 29.4726 -10.9353 23.7845 -13.0703 -24.4551 TIMING: 43048000 CPU: 18070.5, 0.0083263/step Wall: 18070.5, 0.0083263/step, 16.079 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43048000 1890.6066 10409.0886 6818.9971 85.3039 -67412.4916 -829.6077 0.0000 0.0000 22097.3754 -26940.7277 312.2692 -49038.1031 -26762.4589 311.5955 -348.3456 -311.0594 311247.5466 -32.1702 -30.9079 LDB: ============= START OF LOAD BALANCING ============== 18075.2 LDB: ============== END OF LOAD BALANCING =============== 18075.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18075.3 LDB: ============= START OF LOAD BALANCING ============== 18075.6 LDB: Largest compute 754 load 0.040777 is 13.8% of average load 0.296211 LDB: Average compute 0.010190 is 3.4% of average load 0.296211 LDB: TIME 18075.6 LOAD: AVG 0.296211 MAX 0.321399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18075.6 LOAD: AVG 0.296211 MAX 0.321399 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18075.6 LOAD: AVG 0.296211 MAX 0.312406 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18075.6 LDB: =============== DONE WITH MIGRATION ================ 18075.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43048500 -880.183 -169.563 -303.946 -169.563 -320.491 117.705 -303.946 117.705 95.9136 GPRESSURE: 43048500 -753.169 -107.03 -213.447 -246.365 -378.739 44.8819 -89.0432 165.349 144.843 PRESSAVG: 43048500 -61.0932 9.11997 0.168576 9.11997 18.8944 13.3293 0.168576 13.3293 0.657859 GPRESSAVG: 43048500 -59.0057 7.41331 2.28088 7.78242 19.5185 13.8775 2.74626 13.4775 0.102264 TIMING: 43048500 CPU: 18074.7, 0.00841425/step Wall: 18074.7, 0.00841425/step, 16.2477 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43048500 1897.2083 10354.3110 6873.3241 85.4729 -67789.3420 -639.4699 0.0000 0.0000 22033.7171 -27184.7786 311.3696 -49218.4957 -27021.5910 310.6315 -368.2535 -329.0217 311288.7726 -13.8470 -13.1283 PRESSURE: 43049000 -466.568 -101.16 223.618 -101.16 -318.418 -10.8105 223.618 -10.8105 159.982 GPRESSURE: 43049000 -545.665 -129.975 267.766 -74.2152 -305.735 46.6836 363.38 185.262 245.229 PRESSAVG: 43049000 -31.0179 24.0264 4.17242 24.0264 23.7 8.82637 4.17242 8.82637 7.85424 GPRESSAVG: 43049000 -30.3407 24.1166 1.58635 22.2516 23.1789 10.213 4.7035 11.2461 8.10149 TIMING: 43049000 CPU: 18078.9, 0.00835124/step Wall: 18078.9, 0.00835124/step, 16.1249 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43049000 1915.7535 10335.4829 6858.3328 87.7314 -67566.7881 -764.0763 0.0000 0.0000 21866.6173 -27266.9465 309.0082 -49133.5637 -27100.8268 309.7892 -208.3346 -202.0566 311393.2013 0.1788 0.3132 PRESSURE: 43049500 6.84223 -167.54 159.321 -167.54 308.25 -183.02 159.321 -183.02 262.315 GPRESSURE: 43049500 12.8007 84.8274 28.9426 -154.718 373.526 -101.049 163.305 -199.613 191.478 PRESSAVG: 43049500 57.2569 89.8119 -42.7703 89.8119 -80.4572 -4.39762 -42.7703 -4.39762 18.947 GPRESSAVG: 43049500 58.9387 91.174 -40.9364 93.1394 -81.345 -4.05389 -40.8365 -6.41723 18.3907 TIMING: 43049500 CPU: 18083.1, 0.00837162/step Wall: 18083.1, 0.00837162/step, 16.163 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43049500 1916.1595 10296.7099 6890.3339 81.3814 -67587.5640 -609.6873 0.0000 0.0000 21788.6920 -27223.9746 307.9070 -49012.6666 -27054.6989 308.9823 192.4691 192.6015 311874.8941 -1.4178 -1.3385 LDB: ============= START OF LOAD BALANCING ============== 18088.7 LDB: ============== END OF LOAD BALANCING =============== 18088.7 LDB: =============== DONE WITH MIGRATION ================ 18088.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18089 LDB: Largest compute 132 load 0.037873 is 12.8% of average load 0.296062 LDB: Average compute 0.010183 is 3.4% of average load 0.296062 LDB: TIME 18089 LOAD: AVG 0.296062 MAX 0.324229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18089 LOAD: AVG 0.296062 MAX 0.324229 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18089 LOAD: AVG 0.296062 MAX 0.31221 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18089 LDB: =============== DONE WITH MIGRATION ================ 18089 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43050000 WRITING COORDINATES TO RESTART FILE AT STEP 43050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43050000 -122.322 -296.222 -374.136 -296.222 41.8454 33.7916 -374.136 33.7916 -131.418 GPRESSURE: 43050000 -249.06 -187.755 -389.723 -285.39 101.525 100.223 -425.106 74.9846 -79.7386 PRESSAVG: 43050000 15.1718 36.1247 -36.673 36.1247 -22.233 45.6422 -36.673 45.6422 24.5905 GPRESSAVG: 43050000 14.2145 33.8409 -36.1542 37.6087 -23.2857 47.8862 -36.8796 45.6172 25.1673 TIMING: 43050000 CPU: 18087.3, 0.00851813/step Wall: 18087.3, 0.00851813/step, 16.4447 hours remaining, 3839.140625 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: 43050000 1870.0123 10394.0164 6907.0507 83.7024 -67915.1730 -525.5678 0.0000 0.0000 21994.1947 -27191.7644 310.8111 -49185.9590 -27024.0702 308.9015 -70.6317 -75.7579 312074.6772 5.8431 5.3654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43050000 PRESSURE: 43050500 289.812 -104.617 -21.07 -104.617 417.251 -50.4617 -21.07 -50.4617 443.477 GPRESSURE: 43050500 138.551 -191.698 -166.601 -19.3278 470.068 -179.384 -50.6983 -38.6319 598.056 PRESSAVG: 43050500 -31.61 50.2178 -16.7379 50.2178 111.313 21.1289 -16.7379 21.1289 44.1758 GPRESSAVG: 43050500 -30.7897 50.6454 -18.0141 48.6983 112.368 20.5195 -17.9014 18.5388 44.4242 TIMING: 43050500 CPU: 18091.5, 0.00836617/step Wall: 18091.5, 0.00836617/step, 16.1502 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43050500 1887.5904 10420.3291 6825.5563 96.5848 -67989.4780 -390.0754 0.0000 0.0000 22154.5078 -26994.9850 313.0765 -49149.4928 -26815.1320 310.5508 383.5135 402.2251 311739.7792 41.2928 42.0007 PRESSURE: 43051000 -16.4365 -107.904 -20.2882 -107.904 -150.779 -138.555 -20.2882 -138.555 -564.59 GPRESSURE: 43051000 -25.8324 -206.889 36.6886 -88.3435 -123.335 -281.866 22.9778 -148.695 -537.587 PRESSAVG: 43051000 -38.401 33.9828 4.19503 33.9828 63.0685 -8.7025 4.19503 -8.7025 -43.6982 GPRESSAVG: 43051000 -36.8889 33.4502 4.43982 34.8958 62.0372 -12.4034 6.18693 -9.45193 -43.6064 TIMING: 43051000 CPU: 18095.7, 0.00840367/step Wall: 18095.7, 0.00840367/step, 16.2214 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43051000 1863.3216 10387.0050 6838.1511 77.3857 -67672.4468 -684.9679 0.0000 0.0000 21855.5976 -27335.9537 308.8525 -49191.5513 -27156.4256 309.8471 -243.9352 -228.9182 311498.3417 -6.3436 -6.1527 PRESSURE: 43051500 235.944 138.293 -97.8281 138.293 -564.308 276.84 -97.8281 276.84 -63.748 GPRESSURE: 43051500 181.076 40.9595 -94.9043 143.506 -340.6 237.909 55.5575 11.7364 -162.047 PRESSAVG: 43051500 46.2225 60.5645 -20.424 60.5645 -31.8732 -24.9143 -20.424 -24.9143 28.6027 GPRESSAVG: 43051500 46.6614 58.8123 -21.5296 58.7179 -33.4893 -23.3212 -18.6835 -23.6815 29.8087 TIMING: 43051500 CPU: 18099.9, 0.00840227/step Wall: 18099.9, 0.00840227/step, 16.2175 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43051500 1864.3658 10336.5759 6811.2454 81.7658 -67605.8484 -728.5048 0.0000 0.0000 21879.5473 -27360.8529 309.1909 -49240.4002 -27188.1315 308.6209 -130.7038 -107.1900 311170.5990 14.3173 14.3269 LDB: ============= START OF LOAD BALANCING ============== 18102.2 LDB: ============== END OF LOAD BALANCING =============== 18102.2 LDB: =============== DONE WITH MIGRATION ================ 18102.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18102.5 LDB: Largest compute 2950 load 0.037488 is 12.6% of average load 0.296998 LDB: Average compute 0.010210 is 3.4% of average load 0.296998 LDB: TIME 18102.5 LOAD: AVG 0.296998 MAX 0.323181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18102.5 LOAD: AVG 0.296998 MAX 0.323181 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18102.5 LOAD: AVG 0.296998 MAX 0.312912 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18102.5 LDB: =============== DONE WITH MIGRATION ================ 18102.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43052000 201.397 24.9857 191.368 24.9857 670.262 -261.896 191.368 -261.896 -324.832 GPRESSURE: 43052000 177.181 -107.412 122.668 70.5627 745.24 -69.8772 147.043 -228.546 -362.846 PRESSAVG: 43052000 -1.82197 34.5278 -60.5579 34.5278 16.1409 -1.3872 -60.5579 -1.3872 10.9123 GPRESSAVG: 43052000 -3.01431 35.6556 -62.3024 34.6265 16.7023 0.307051 -60.1918 -2.27129 10.5552 TIMING: 43052000 CPU: 18104.1, 0.00845045/step Wall: 18104.1, 0.00845045/step, 16.3094 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43052000 1827.9343 10266.9310 6840.7496 83.6326 -67667.0426 -575.8634 0.0000 0.0000 21711.1382 -27512.5202 306.8111 -49223.6584 -27351.1760 308.0893 182.2759 186.5251 310582.5256 8.4104 8.0811 PRESSURE: 43052500 492.307 27.9316 -217.81 27.9316 64.7998 168.087 -217.81 168.087 -403.951 GPRESSURE: 43052500 517.01 92.391 -163.334 135.984 124.824 110.44 -231.368 77.402 -476.588 PRESSAVG: 43052500 -1.69659 56.7758 -58.7493 56.7758 39.8014 -34.5897 -58.7493 -34.5897 33.1907 GPRESSAVG: 43052500 -1.0601 57.098 -57.5577 57.5414 39.9241 -35.5054 -59.4056 -36.0479 31.2364 TIMING: 43052500 CPU: 18108.4, 0.00855666/step Wall: 18108.4, 0.00855666/step, 16.5132 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43052500 1887.1119 10213.1600 6838.7910 85.7037 -68100.9889 -473.6061 0.0000 0.0000 22139.4833 -27410.3452 312.8642 -49549.8284 -27245.5098 309.1458 51.0518 55.0821 310083.4855 23.7652 23.3668 PRESSURE: 43053000 293.108 74.7859 286.644 74.7859 789.91 -274.458 286.644 -274.458 616.035 GPRESSURE: 43053000 446.088 -166.533 331.93 225.662 489.973 -127.403 198.8 -513.793 777.612 PRESSAVG: 43053000 68.4877 14.5459 -38.3996 14.5459 -8.65281 -32.2618 -38.3996 -32.2618 5.074 GPRESSAVG: 43053000 68.6417 15.2406 -38.5714 14.265 -10.0001 -33.4925 -37.7262 -32.0057 5.25944 TIMING: 43053000 CPU: 18112.7, 0.00851971/step Wall: 18112.7, 0.0085197/step, 16.4407 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43053000 1832.9956 10572.2115 6879.0289 76.6615 -67833.9674 -410.8709 0.0000 0.0000 21981.3953 -26902.5456 310.6302 -48883.9408 -26732.2124 311.9204 566.3513 571.2244 310706.3493 21.6363 21.3004 LDB: ============= START OF LOAD BALANCING ============== 18115.8 LDB: ============== END OF LOAD BALANCING =============== 18115.8 LDB: =============== DONE WITH MIGRATION ================ 18115.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18116.1 LDB: Largest compute 952 load 0.039817 is 13.5% of average load 0.295833 LDB: Average compute 0.010179 is 3.4% of average load 0.295833 LDB: TIME 18116.1 LOAD: AVG 0.295833 MAX 0.327597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18116.1 LOAD: AVG 0.295833 MAX 0.327597 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18116.1 LOAD: AVG 0.295833 MAX 0.312049 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18116.1 LDB: =============== DONE WITH MIGRATION ================ 18116.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43053500 -480.133 131.449 260.743 131.449 -378.941 31.0187 260.743 31.0187 -321.527 GPRESSURE: 43053500 -447.516 63.4312 139.079 -2.87025 -435.402 183.243 293.096 46.1966 -262.031 PRESSAVG: 43053500 35.3359 12.4114 -31.9969 12.4114 -54.4442 17.2549 -31.9969 17.2549 -1.83167 GPRESSAVG: 43053500 35.9159 12.3617 -31.0168 14.4586 -53.6951 19.1301 -32.5389 17.9088 -2.48573 TIMING: 43053500 CPU: 18116.9, 0.00850392/step Wall: 18116.9, 0.00850392/step, 16.409 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43053500 1899.1746 10428.9213 6869.9599 80.0485 -67594.4478 -811.5286 0.0000 0.0000 21867.0689 -27260.8032 309.0146 -49127.8721 -27089.1884 311.0717 -393.5335 -381.6497 310824.5600 -6.9800 -6.7550 PRESSURE: 43054000 -64.2014 -205.631 -10.3329 -205.631 205.107 55.9141 -10.3329 55.9141 -27.6907 GPRESSURE: 43054000 -124.673 23.9333 -15.9267 -141.64 144.621 210.117 4.02326 -130.345 156.345 PRESSAVG: 43054000 31.2017 -35.6792 -77.9551 -35.6792 -63.7101 -39.6765 -77.9551 -39.6765 5.89866 GPRESSAVG: 43054000 30.9967 -36.7125 -78.3984 -35.9011 -63.2285 -40.9559 -77.4813 -39.2021 6.47652 TIMING: 43054000 CPU: 18121.1, 0.00841995/step Wall: 18121.1, 0.00841995/step, 16.2458 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43054000 1928.8748 10315.6718 6870.7724 88.3892 -67655.7383 -652.6411 0.0000 0.0000 21962.2831 -27142.3881 310.3601 -49104.6711 -26963.3924 310.2810 37.7384 58.7643 310926.0503 -8.8699 -8.5851 PRESSURE: 43054500 22.2169 -324.223 -380.132 -324.223 -139.144 29.5636 -380.132 29.5636 318.44 GPRESSURE: 43054500 123.375 -235.865 -341.723 -414.049 -59.4867 -1.16139 -271.147 -41.4012 230.881 PRESSAVG: 43054500 80.8392 40.8893 -53.7401 40.8893 1.91431 -18.2671 -53.7401 -18.2671 -4.98239 GPRESSAVG: 43054500 82.1227 43.6897 -53.0045 40.3499 -0.486534 -18.7058 -54.9953 -18.4469 -3.93782 TIMING: 43054500 CPU: 18125.3, 0.00837059/step Wall: 18125.3, 0.00837059/step, 16.1494 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43054500 1860.3484 10370.7124 6890.2435 83.1964 -67908.3116 -526.3592 0.0000 0.0000 22056.1357 -27174.0344 311.6864 -49230.1701 -27001.2713 310.5334 67.1710 98.2564 309991.1458 25.9237 25.8995 LDB: ============= START OF LOAD BALANCING ============== 18129.2 LDB: ============== END OF LOAD BALANCING =============== 18129.2 LDB: =============== DONE WITH MIGRATION ================ 18129.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18129.6 LDB: Largest compute 132 load 0.039186 is 13.2% of average load 0.297120 LDB: Average compute 0.010227 is 3.4% of average load 0.297120 LDB: TIME 18129.6 LOAD: AVG 0.29712 MAX 0.325789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18129.6 LOAD: AVG 0.29712 MAX 0.325789 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18129.6 LOAD: AVG 0.29712 MAX 0.313049 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18129.6 LDB: =============== DONE WITH MIGRATION ================ 18129.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43055000 WRITING COORDINATES TO RESTART FILE AT STEP 43055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43055000 203.615 -82.0054 238.309 -82.0054 331.58 83.1521 238.309 83.1521 294.487 GPRESSURE: 43055000 262.928 -85.3737 186.948 -32.8005 240.674 21.242 233.326 88.5119 369.84 PRESSAVG: 43055000 33.363 35.5621 -22.8102 35.5621 -11.3137 3.13114 -22.8102 3.13114 -19.1608 GPRESSAVG: 43055000 33.426 35.9538 -24.3099 35.8184 -9.39663 4.41883 -19.697 2.56631 -19.6677 TIMING: 43055000 CPU: 18129.6, 0.00847183/step Wall: 18129.6, 0.00847183/step, 16.3436 hours remaining, 3839.140625 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: 43055000 1887.3226 10413.0100 6844.0181 92.3203 -67722.4881 -586.7447 0.0000 0.0000 21918.1775 -27154.3844 309.7368 -49072.5619 -26986.3613 310.3375 276.5609 291.1473 310705.0698 0.9628 1.4539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43055000 PRESSURE: 43055500 95.4969 23.0795 27.0125 23.0795 -661.458 81.3425 27.0125 81.3425 -743.906 GPRESSURE: 43055500 -105.255 -3.80246 77.0044 199.869 -613.139 23.1173 -57.1741 43.3951 -632.983 PRESSAVG: 43055500 -4.29446 99.3561 25.0541 99.3561 46.9577 -15.4056 25.0541 -15.4056 -25.3217 GPRESSAVG: 43055500 -3.57066 98.3266 24.9139 98.7575 44.6589 -14.1687 24.7424 -16.9058 -25.9678 TIMING: 43055500 CPU: 18133.8, 0.00846734/step Wall: 18133.8, 0.00846734/step, 16.3337 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43055500 1869.4137 10370.8782 6819.4970 73.4069 -67610.9355 -749.9063 0.0000 0.0000 21909.9238 -27317.7222 309.6202 -49227.6460 -27135.9034 310.0154 -436.6224 -450.4588 311337.4990 5.7805 5.0401 PRESSURE: 43056000 -163.597 189.663 113.442 189.663 -75.8721 -14.6961 113.442 -14.6961 533.818 GPRESSURE: 43056000 -250.017 197.134 35.8263 264.846 -3.53966 58.3632 138.569 -230.985 625.198 PRESSAVG: 43056000 -73.5232 34.0321 11.8693 34.0321 47.7559 -36.516 11.8693 -36.516 -19.39 GPRESSAVG: 43056000 -72.9528 32.615 12.8519 36.6511 48.0819 -38.8601 11.4982 -38.4548 -19.7155 TIMING: 43056000 CPU: 18138, 0.00836154/step Wall: 18138, 0.00836154/step, 16.1285 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43056000 1866.9614 10381.6397 6774.7029 75.6654 -67668.4983 -725.8303 0.0000 0.0000 22028.3809 -27266.9783 311.2942 -49295.3592 -27099.2113 310.6270 98.1164 123.8807 311079.3751 -15.0524 -14.8622 LDB: ============= START OF LOAD BALANCING ============== 18142.7 LDB: ============== END OF LOAD BALANCING =============== 18142.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18142.7 LDB: ============= START OF LOAD BALANCING ============== 18143.1 LDB: Largest compute 754 load 0.039914 is 13.5% of average load 0.296500 LDB: Average compute 0.010219 is 3.4% of average load 0.296500 LDB: TIME 18143.1 LOAD: AVG 0.2965 MAX 0.326338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18143.1 LOAD: AVG 0.2965 MAX 0.326338 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18143.1 LOAD: AVG 0.2965 MAX 0.312618 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18143.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18143.1 PRESSURE: 43056500 -578.949 363.087 -203.597 363.087 -636.001 -5.21904 -203.597 -5.21904 -6.2082 GPRESSURE: 43056500 -525.469 387.348 -298.097 317.088 -650.698 4.13956 -398.495 36.9569 55.557 PRESSAVG: 43056500 6.00424 12.8971 -33.7729 12.8971 -45.2542 -1.99032 -33.7729 -1.99032 -19.2391 GPRESSAVG: 43056500 5.16063 13.369 -37.0378 12.4562 -46.6444 -2.01618 -31.2544 0.150497 -17.7268 TIMING: 43056500 CPU: 18142.2, 0.00841439/step Wall: 18142.2, 0.00841439/step, 16.2293 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43056500 1847.2817 10282.1644 6782.0959 87.3945 -67597.9311 -721.0706 0.0000 0.0000 22063.7550 -27256.3103 311.7941 -49320.0653 -27087.3343 310.8691 -407.0525 -373.5364 311706.8396 -19.4964 -19.7369 PRESSURE: 43057000 59.0685 232.802 -329.191 232.802 551.271 -476.374 -329.191 -476.374 -284.754 GPRESSURE: 43057000 288.971 359.206 -333.551 134.746 625.089 -489.214 -283.46 -11.0994 -540.716 PRESSAVG: 43057000 2.69629 28.0846 -46.3742 28.0846 41.0426 -42.3658 -46.3742 -42.3658 -17.7892 GPRESSAVG: 43057000 1.77791 29.2351 -46.619 28.4413 40.9068 -45.3178 -46.5575 -41.2989 -19.1755 TIMING: 43057000 CPU: 18146.4, 0.00835066/step Wall: 18146.4, 0.00835066/step, 16.1052 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43057000 1840.6262 10350.0903 6832.9188 82.3250 -67522.0801 -778.0156 0.0000 0.0000 22095.2223 -27098.9131 312.2387 -49194.1354 -26921.4914 310.6524 108.5287 124.4478 310030.1375 8.6499 7.8364 PRESSURE: 43057500 411.011 -337.256 -58.6649 -337.256 11.2023 497.985 -58.6649 497.985 481.608 GPRESSURE: 43057500 504.594 -343.42 -129.392 -127.823 8.62111 550.941 -4.8406 228.241 373.219 PRESSAVG: 43057500 -23.9772 -10.6629 -42.0355 -10.6629 24.1221 26.4258 -42.0355 26.4258 5.73877 GPRESSAVG: 43057500 -22.7564 -12.517 -42.3189 -9.87398 23.7298 26.6344 -41.649 25.5228 6.42927 TIMING: 43057500 CPU: 18150.5, 0.00835227/step Wall: 18150.5, 0.00835227/step, 16.1071 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43057500 1878.8084 10303.4650 6861.9142 87.4766 -67953.4377 -444.7290 0.0000 0.0000 22071.0651 -27195.4374 311.8974 -49266.5025 -27023.2396 311.1530 301.2739 295.4779 311144.0112 1.9612 2.4676 LDB: ============= START OF LOAD BALANCING ============== 18156.1 LDB: ============== END OF LOAD BALANCING =============== 18156.1 LDB: =============== DONE WITH MIGRATION ================ 18156.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18156.4 LDB: Largest compute 2874 load 0.038797 is 13.1% of average load 0.296637 LDB: Average compute 0.010213 is 3.4% of average load 0.296637 LDB: TIME 18156.4 LOAD: AVG 0.296637 MAX 0.320783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18156.5 LOAD: AVG 0.296637 MAX 0.320783 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18156.5 LOAD: AVG 0.296637 MAX 0.312671 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18156.5 LDB: =============== DONE WITH MIGRATION ================ 18156.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43058000 -226.201 131.91 -57.4294 131.91 179.475 97.0598 -57.4294 97.0598 -829.3 GPRESSURE: 43058000 -168.129 214.655 -12.718 -72.0269 234.631 -40.9874 -103.926 365.938 -893.27 PRESSAVG: 43058000 -8.37713 74.841 -12.6052 74.841 25.2409 -16.318 -12.6052 -16.318 44.5259 GPRESSAVG: 43058000 -7.83273 75.5897 -12.2464 72.2433 26.8432 -15.8053 -12.3683 -16.9899 42.1397 TIMING: 43058000 CPU: 18154.7, 0.00838234/step Wall: 18154.7, 0.00838234/step, 16.1639 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43058000 1893.1459 10292.3776 6841.2885 91.8218 -67590.9860 -768.9880 0.0000 0.0000 22111.2697 -27130.0705 312.4655 -49241.3402 -26950.2790 312.1154 -292.0089 -275.5893 311152.8289 20.4632 20.3834 PRESSURE: 43058500 -361.998 -299.039 484.084 -299.039 155.563 220.772 484.084 220.772 -58.213 GPRESSURE: 43058500 -265.243 -195.876 467.548 -220.489 168.682 199.334 271.903 40.4722 -95.7908 PRESSAVG: 43058500 -24.1954 55.8616 -14.7285 55.8616 30.1702 -24.3341 -14.7285 -24.3341 -3.40654 GPRESSAVG: 43058500 -25.2825 56.6282 -16.6964 54.7851 30.3145 -25.5766 -14.3193 -23.7464 -3.92392 TIMING: 43058500 CPU: 18158.9, 0.00838684/step Wall: 18158.9, 0.00838684/step, 16.1715 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43058500 1884.0113 10391.9543 6839.9147 86.3864 -67555.8259 -688.2086 0.0000 0.0000 21817.4274 -27224.3404 308.3131 -49041.7679 -27054.0471 310.1034 -88.2160 -64.1175 310378.1384 0.8561 0.3694 PRESSURE: 43059000 13.5577 205.958 1.57642 205.958 40.1595 -130.58 1.57642 -130.58 -142.005 GPRESSURE: 43059000 -61.506 211.141 -56.822 180.345 38.0718 -137.721 -123.987 -276.924 -16.1403 PRESSAVG: 43059000 -9.14274 40.7181 37.8581 40.7181 27.8053 4.1465 37.8581 4.1465 -18.6362 GPRESSAVG: 43059000 -7.94626 37.0221 38.7698 40.6247 26.4461 5.63842 37.4205 3.57164 -17.301 TIMING: 43059000 CPU: 18163.1, 0.00839703/step Wall: 18163.1, 0.00839703/step, 16.1899 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43059000 1800.7303 10174.0318 6830.3381 85.1513 -67649.6286 -663.2958 0.0000 0.0000 22008.4457 -27414.2272 311.0125 -49422.6729 -27237.1078 309.9094 -29.4292 -13.1915 310550.0456 0.0088 0.3996 PRESSURE: 43059500 -125.168 0.108554 -24.4409 0.108555 87.7654 22.8166 -24.4409 22.8166 -470.658 GPRESSURE: 43059500 -228.654 -195.225 39.1269 336.501 186.568 22.5923 31.2644 141.437 -399.715 PRESSAVG: 43059500 5.76 -41.0824 19.227 -41.0824 -0.391707 -62.5976 19.227 -62.5976 6.98618 GPRESSAVG: 43059500 5.3483 -39.7769 18.8158 -42.5154 2.52968 -62.2622 17.5651 -61.7948 5.17362 TIMING: 43059500 CPU: 18167.3, 0.00840935/step Wall: 18167.3, 0.00840935/step, 16.2125 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43059500 1834.7031 10415.2345 6814.7295 79.4077 -67767.3128 -614.7945 0.0000 0.0000 22043.0951 -27194.9373 311.5021 -49238.0324 -27019.5541 309.9727 -169.3535 -147.2672 310135.6262 4.1182 4.3505 LDB: ============= START OF LOAD BALANCING ============== 18169.6 LDB: ============== END OF LOAD BALANCING =============== 18169.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18169.6 LDB: ============= START OF LOAD BALANCING ============== 18169.9 LDB: Largest compute 138 load 0.040537 is 13.7% of average load 0.296262 LDB: Average compute 0.010233 is 3.5% of average load 0.296262 LDB: TIME 18169.9 LOAD: AVG 0.296262 MAX 0.331115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18169.9 LOAD: AVG 0.296262 MAX 0.331115 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18169.9 LOAD: AVG 0.296262 MAX 0.312375 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18169.9 LDB: =============== DONE WITH MIGRATION ================ 18169.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43060000 WRITING COORDINATES TO RESTART FILE AT STEP 43060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43060000 67.9643 -399.44 70.4322 -399.44 472.508 341.623 70.4322 341.623 -403.274 GPRESSURE: 43060000 138.232 -322.294 -15.2786 -387.1 433.567 277.613 -127.935 341.253 -385.629 PRESSAVG: 43060000 -3.30302 -34.5335 60.6976 -34.5335 24.6077 39.2153 60.6976 39.2153 -10.4783 GPRESSAVG: 43060000 -2.31324 -33.2006 60.4373 -35.222 23.1332 39.4325 57.8676 38.6475 -9.95596 TIMING: 43060000 CPU: 18171.5, 0.00841589/step Wall: 18171.5, 0.00841589/step, 16.224 hours remaining, 3839.140625 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: 43060000 1889.3931 10349.1444 6817.8477 77.9294 -67777.8017 -810.6128 0.0000 0.0000 21944.0777 -27510.0222 310.1028 -49454.0999 -27340.3423 309.6776 45.7328 62.0566 309220.4251 3.6088 3.6213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43060000 PRESSURE: 43060500 -208.614 25.0486 188.12 25.0486 -405.993 200.108 188.12 200.108 -154.084 GPRESSURE: 43060500 -246.867 -0.909434 211.328 317.363 -313.079 216.072 164.227 -26.9323 -127.901 PRESSAVG: 43060500 26.7898 -14.6414 83.9691 -14.6414 15.9394 -10.1605 83.9691 -10.1605 11.5359 GPRESSAVG: 43060500 26.7641 -14.5279 84.0457 -14.059 17.025 -9.66469 86.1108 -11.4083 8.21538 TIMING: 43060500 CPU: 18175.7, 0.00840821/step Wall: 18175.7, 0.00840821/step, 16.208 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43060500 1888.4135 10359.5787 6795.5188 89.9855 -67695.9034 -591.1283 0.0000 0.0000 21682.6107 -27470.9245 306.4079 -49153.5352 -27312.3677 308.8730 -256.2304 -229.2825 311146.2811 18.0884 17.3348 PRESSURE: 43061000 330.445 -91.818 146.302 -91.818 216.25 146.304 146.302 146.304 42.8992 GPRESSURE: 43061000 413.97 -49.8583 177.813 -90.5768 152.614 68.1122 141.892 -23.2917 111.493 PRESSAVG: 43061000 -19.4067 0.626869 10.349 0.626869 1.91395 -16.2249 10.349 -16.2249 -15.7491 GPRESSAVG: 43061000 -19.1461 -1.57359 11.1804 2.01186 1.22551 -15.4749 11.5649 -15.9638 -14.7288 TIMING: 43061000 CPU: 18179.9, 0.00841683/step Wall: 18179.9, 0.00841683/step, 16.2234 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43061000 1839.8435 10376.5591 6859.3686 83.2044 -67956.6435 -570.2657 0.0000 0.0000 22100.5279 -27267.4057 312.3137 -49367.9336 -27086.5320 309.4699 196.5314 226.0257 309748.0079 -11.0806 -10.8831 LDB: ============= START OF LOAD BALANCING ============== 18183 LDB: ============== END OF LOAD BALANCING =============== 18183 LDB: =============== DONE WITH MIGRATION ================ 18183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18183.4 LDB: Largest compute 138 load 0.039342 is 13.2% of average load 0.297492 LDB: Average compute 0.010210 is 3.4% of average load 0.297492 LDB: TIME 18183.4 LOAD: AVG 0.297492 MAX 0.318946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18183.4 LOAD: AVG 0.297492 MAX 0.318946 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18183.4 LOAD: AVG 0.297492 MAX 0.31362 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18183.4 LDB: =============== DONE WITH MIGRATION ================ 18183.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43061500 -390.456 -433.979 -354.892 -433.979 350.983 105.84 -354.892 105.84 -492.745 GPRESSURE: 43061500 -258.83 -381.869 -325.903 -411.728 359.407 80.3452 -370.61 67.1776 -462.874 PRESSAVG: 43061500 -29.7627 20.4347 48.8184 20.4347 8.18129 -25.428 48.8184 -25.428 21.7517 GPRESSAVG: 43061500 -28.4436 20.4217 49.4147 20.2783 8.35814 -26.1104 49.9539 -25.2988 22.7552 TIMING: 43061500 CPU: 18184.2, 0.00844492/step Wall: 18184.2, 0.00844492/step, 16.2764 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43061500 1882.4246 10308.8350 6832.2457 86.0091 -67650.9382 -707.7366 0.0000 0.0000 21820.7980 -27428.3625 308.3607 -49249.1605 -27254.6868 309.7619 -177.4061 -120.7657 309795.8841 0.0568 0.8899 PRESSURE: 43062000 450.598 272.063 -433.418 272.063 194.131 163.172 -433.418 163.172 117.62 GPRESSURE: 43062000 565.713 385.882 -311.718 236.978 262.3 173.474 -235.223 -48.4395 23.0016 PRESSAVG: 43062000 38.1127 -13.7242 -23.8165 -13.7242 -23.8428 15.8519 -23.8165 15.8519 13.2065 GPRESSAVG: 43062000 36.7002 -14.0449 -24.0601 -15.1727 -24.6681 17.5663 -23.3165 15.9789 13.9121 TIMING: 43062000 CPU: 18188.4, 0.00846341/step Wall: 18188.4, 0.00846341/step, 16.3109 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43062000 1921.0589 10271.5877 6818.6786 75.2619 -67926.6192 -419.9413 0.0000 0.0000 21982.8311 -27277.1423 310.6505 -49259.9734 -27105.2455 309.5119 254.1165 283.6714 310481.0195 9.1588 8.6480 PRESSURE: 43062500 260.788 75.2273 -123.457 75.2273 -258.138 65.8858 -123.457 65.8858 -46.2209 GPRESSURE: 43062500 319.929 139.17 -69.0588 28.8452 -232.959 147.803 -157.365 335.309 -63.2465 PRESSAVG: 43062500 8.90754 5.5999 -5.13185 5.5999 32.7763 12.8017 -5.13185 12.8017 20.5276 GPRESSAVG: 43062500 9.48444 4.21788 -2.72074 6.51256 34.3918 14.2467 -4.47114 11.1862 18.1561 TIMING: 43062500 CPU: 18192.6, 0.00840149/step Wall: 18192.6, 0.00840149/step, 16.1904 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43062500 1910.9605 10261.2664 6800.1462 91.0609 -67766.5266 -618.0004 0.0000 0.0000 22016.3261 -27304.7670 311.1238 -49321.0931 -27140.9441 309.9591 -14.5236 7.9075 309908.9754 20.7371 20.6775 LDB: ============= START OF LOAD BALANCING ============== 18196.5 LDB: ============== END OF LOAD BALANCING =============== 18196.5 LDB: =============== DONE WITH MIGRATION ================ 18196.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18196.8 LDB: Largest compute 952 load 0.039709 is 13.4% of average load 0.297111 LDB: Average compute 0.010218 is 3.4% of average load 0.297111 LDB: TIME 18196.8 LOAD: AVG 0.297111 MAX 0.318666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18196.9 LOAD: AVG 0.297111 MAX 0.318666 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18196.9 LOAD: AVG 0.297111 MAX 0.313142 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18196.9 LDB: =============== DONE WITH MIGRATION ================ 18196.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43063000 -208.963 145.384 252.014 145.384 -265.758 -177.823 252.014 -177.823 -204.752 GPRESSURE: 43063000 -110.637 63.4396 237.186 222.733 -294.853 -477.701 256.735 -211.854 -203.336 PRESSAVG: 43063000 17.767 27.7739 15.4082 27.7739 -5.53428 -36.8499 15.4082 -36.8499 34.1596 GPRESSAVG: 43063000 17.9633 27.7766 17.1345 28.4947 -5.37301 -37.1583 13.837 -34.8155 34.9789 TIMING: 43063000 CPU: 18196.8, 0.00839087/step Wall: 18196.8, 0.00839087/step, 16.1687 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43063000 1909.2578 10309.5550 6850.6822 73.4083 -67781.3207 -606.9329 0.0000 0.0000 21714.0586 -27531.2916 306.8523 -49245.3502 -27368.5438 310.0558 -226.4909 -202.9420 310516.1125 15.4641 15.8564 PRESSURE: 43063500 -7.97707 -208.097 -52.2431 -208.097 48.8432 -79.8171 -52.2431 -79.8171 404.505 GPRESSURE: 43063500 106.969 -116.919 72.2911 -190.748 -113.238 69.0598 -222.049 -26.1014 476.369 PRESSAVG: 43063500 -45.8035 -62.813 21.9311 -62.813 44.489 1.83303 21.9311 1.83303 -9.51431 GPRESSAVG: 43063500 -46.1064 -63.7041 20.8634 -65.3826 44.4795 2.39572 23.1118 5.70731 -9.43199 TIMING: 43063500 CPU: 18201, 0.00837516/step Wall: 18201, 0.00837516/step, 16.1373 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43063500 1823.4929 10484.1465 6813.8249 81.9655 -67764.5338 -711.4764 0.0000 0.0000 22007.3993 -27265.1812 310.9977 -49272.5805 -27104.8956 309.6131 148.4571 156.6999 310311.5939 -3.6096 -3.6863 PRESSURE: 43064000 300.376 -101.721 -218.391 -101.721 -402.211 21.1884 -218.391 21.1884 537.571 GPRESSURE: 43064000 358.084 -125.118 -314.472 -232.792 -414.216 271.824 -319.421 -249.856 545.214 PRESSAVG: 43064000 -55.0655 -14.5 -12.0368 -14.5 49.9337 -22.3303 -12.0368 -22.3303 -13.9737 GPRESSAVG: 43064000 -56.6919 -15.0776 -13.651 -14.8197 49.996 -22.8147 -10.959 -23.1472 -14.8561 TIMING: 43064000 CPU: 18205.2, 0.00842477/step Wall: 18205.2, 0.00842477/step, 16.2317 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43064000 1852.0868 10414.8440 6837.0820 80.7263 -67758.6559 -642.3831 0.0000 0.0000 21832.4479 -27383.8520 308.5253 -49216.2999 -27218.9476 310.1124 145.2453 163.0275 310083.4149 -6.3685 -7.1840 LDB: ============= START OF LOAD BALANCING ============== 18210 LDB: ============== END OF LOAD BALANCING =============== 18210 LDB: =============== DONE WITH MIGRATION ================ 18210 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18210.3 LDB: Largest compute 2950 load 0.037618 is 12.6% of average load 0.297432 LDB: Average compute 0.010264 is 3.5% of average load 0.297432 LDB: TIME 18210.3 LOAD: AVG 0.297432 MAX 0.323188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18210.3 LOAD: AVG 0.297432 MAX 0.323188 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18210.3 LOAD: AVG 0.297432 MAX 0.313718 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18210.3 LDB: =============== DONE WITH MIGRATION ================ 18210.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43064500 707.438 93.2075 20.6494 93.2075 -350.319 484.235 20.6494 484.235 132.459 GPRESSURE: 43064500 690.296 81.3259 26.3364 71.1955 -274.298 291.912 -82.5865 451.305 132.341 PRESSAVG: 43064500 41.7525 -11.1063 63.4236 -11.1063 -8.60582 -64.6762 63.4236 -64.6762 15.1979 GPRESSAVG: 43064500 42.8802 -12.6371 62.0354 -9.55088 -8.77294 -63.1911 62.4689 -64.7096 15.1044 TIMING: 43064500 CPU: 18209.4, 0.00849562/step Wall: 18209.4, 0.00849562/step, 16.367 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43064500 1825.7002 10384.7794 6879.8372 76.9248 -67839.2812 -574.7132 0.0000 0.0000 21907.9498 -27338.8031 309.5923 -49246.7529 -27169.5935 309.5164 163.1926 182.7798 310650.8909 16.1149 16.4039 WRITING COORDINATES TO DCD FILE AT STEP 43065000 WRITING COORDINATES TO RESTART FILE AT STEP 43065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43065000 -510.883 -53.266 -200.337 -53.266 -124.231 221.412 -200.337 221.412 -183.717 GPRESSURE: 43065000 -408.94 -35.5113 -175.218 -95.701 -157.717 77.5311 -59.1537 176.82 -214.459 PRESSAVG: 43065000 115.683 61.5741 13.7041 61.5741 -154.841 -4.14888 13.7041 -4.14888 14.3622 GPRESSAVG: 43065000 115.886 61.7515 13.4747 60.3478 -153.736 -3.65023 14.1263 -3.93904 13.6744 TIMING: 43065000 CPU: 18213.7, 0.00842416/step Wall: 18213.7, 0.00842416/step, 16.2282 hours remaining, 3839.140625 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: 43065000 1899.5671 10313.4290 6842.2996 87.3748 -67888.1535 -635.7030 0.0000 0.0000 21995.7829 -27385.4030 310.8335 -49381.1858 -27207.2142 309.8078 -272.9437 -260.3718 310594.3510 -8.2656 -8.0585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43065000 PRESSURE: 43065500 -147.162 -8.983 2.0843 -8.983 448.771 -131.501 2.0843 -131.501 -295.313 GPRESSURE: 43065500 -85.0968 -3.52119 82.2813 145.253 483.369 125.803 42.7851 -220.255 -306.094 PRESSAVG: 43065500 -8.23689 17.0356 -39.041 17.0356 -37.8119 37.3437 -39.041 37.3437 -22.8683 GPRESSAVG: 43065500 -7.80477 17.0438 -40.4818 18.7331 -36.9511 37.2283 -37.7399 36.2737 -24.1519 TIMING: 43065500 CPU: 18217.9, 0.00842444/step Wall: 18217.9, 0.00842444/step, 16.2276 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43065500 1870.2088 10333.0061 6801.7006 72.2768 -67421.5626 -927.0677 0.0000 0.0000 21993.1295 -27278.3085 310.7960 -49271.4380 -27097.6451 309.9615 2.0985 30.7261 309901.1819 -22.9724 -22.9692 LDB: ============= START OF LOAD BALANCING ============== 18223.5 LDB: ============== END OF LOAD BALANCING =============== 18223.5 LDB: =============== DONE WITH MIGRATION ================ 18223.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18223.8 LDB: Largest compute 131 load 0.041449 is 13.9% of average load 0.298028 LDB: Average compute 0.010240 is 3.4% of average load 0.298028 LDB: TIME 18223.8 LOAD: AVG 0.298028 MAX 0.320864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18223.8 LOAD: AVG 0.298028 MAX 0.320864 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18223.8 LOAD: AVG 0.298028 MAX 0.314225 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18223.8 LDB: =============== DONE WITH MIGRATION ================ 18223.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43066000 -10.4114 232.998 -118.564 232.998 14.8315 227.374 -118.564 227.374 68.1416 GPRESSURE: 43066000 -130.524 326.189 -62.1525 156.686 57.9895 296.893 -95.8421 80.6753 155.946 PRESSAVG: 43066000 7.38931 82.3301 -34.7393 82.3301 11.7211 -5.36762 -34.7393 -5.36762 -22.7465 GPRESSAVG: 43066000 8.09965 82.3073 -34.2325 82.9845 10.0954 -5.73137 -37.8019 -4.56194 -23.257 TIMING: 43066000 CPU: 18222.1, 0.00842636/step Wall: 18222.1, 0.00842636/step, 16.2301 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43066000 1891.7362 10292.7188 6842.1607 73.1332 -67686.7966 -737.8310 0.0000 0.0000 22138.5770 -27186.3016 312.8514 -49324.8786 -27010.8066 310.9668 24.1872 27.8038 309776.8469 -1.2120 -1.6873 PRESSURE: 43066500 -236.098 -200.062 -67.0477 -200.062 571.4 155.147 -67.0477 155.147 -242.902 GPRESSURE: 43066500 -97.098 -86.8046 -263.154 -31.8844 567.175 200.761 -139.053 6.48409 -412.548 PRESSAVG: 43066500 -13.868 56.6747 11.9031 56.6747 -6.27133 -4.71205 11.9031 -4.71205 1.57616 GPRESSAVG: 43066500 -15.4651 58.1261 10.1446 56.6632 -6.95319 -4.72544 13.4847 -4.49392 1.86204 TIMING: 43066500 CPU: 18226.3, 0.00836646/step Wall: 18226.3, 0.00836646/step, 16.1136 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43066500 1862.3650 10359.6633 6840.8447 65.0184 -67813.0590 -565.8275 0.0000 0.0000 21985.4983 -27265.4968 310.6882 -49250.9951 -27096.4466 310.9659 30.8000 19.1765 310816.4484 -6.1877 -6.8521 PRESSURE: 43067000 113.976 75.8455 -333.302 75.8455 461.553 -595.568 -333.302 -595.568 272.199 GPRESSURE: 43067000 210.525 165.407 -202.859 99.407 278.032 -397.741 -217.92 -525.239 361.599 PRESSAVG: 43067000 10.2121 25.9857 -31.2902 25.9857 26.7787 -9.373 -31.2902 -9.373 -3.34079 GPRESSAVG: 43067000 11.1214 23.1736 -29.6988 26.3892 27.0213 -9.82014 -29.7215 -8.41123 -2.33175 TIMING: 43067000 CPU: 18230.5, 0.00837826/step Wall: 18230.5, 0.00837826/step, 16.1351 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43067000 1888.0191 10463.9083 6834.0331 75.7433 -67734.5883 -684.0984 0.0000 0.0000 21935.0909 -27221.8921 309.9758 -49156.9830 -27045.7280 311.5414 282.5760 283.3853 310469.1793 11.2166 11.9370 PRESSURE: 43067500 -638.366 120.561 -234.168 120.561 -101.253 -269.413 -234.168 -269.413 149.171 GPRESSURE: 43067500 -562.159 7.32146 -289.684 114.642 64.1544 -280.473 -188.484 -289.01 54.43 PRESSAVG: 43067500 -4.94332 72.7902 -50.2351 72.7902 26.8394 -19.6487 -50.2351 -19.6487 7.37113 GPRESSAVG: 43067500 -4.89945 72.8006 -50.6564 73.8248 26.3409 -20.1595 -50.1407 -18.1685 8.36046 TIMING: 43067500 CPU: 18234.7, 0.00842028/step Wall: 18234.7, 0.00842028/step, 16.2149 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43067500 1904.3756 10248.1765 6820.9942 70.0686 -67910.4879 -578.3259 0.0000 0.0000 22064.0955 -27381.1034 311.7989 -49445.1989 -27213.8057 310.3320 -196.8160 -147.8583 309732.0080 9.7557 9.9340 LDB: ============= START OF LOAD BALANCING ============== 18236.9 LDB: ============== END OF LOAD BALANCING =============== 18236.9 LDB: =============== DONE WITH MIGRATION ================ 18236.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18237.2 LDB: Largest compute 138 load 0.038300 is 12.9% of average load 0.296787 LDB: Average compute 0.010209 is 3.4% of average load 0.296787 LDB: TIME 18237.2 LOAD: AVG 0.296787 MAX 0.322052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18237.2 LOAD: AVG 0.296787 MAX 0.322052 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18237.2 LOAD: AVG 0.296787 MAX 0.312439 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18237.2 LDB: =============== DONE WITH MIGRATION ================ 18237.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43068000 -349.871 54.8737 -129.482 54.8737 -688.298 290.201 -129.482 290.201 -122.439 GPRESSURE: 43068000 -505.173 30.7762 -59.1838 -136.788 -492.548 160.268 -248.042 276.836 -101.669 PRESSAVG: 43068000 -1.54408 45.1416 -42.2388 45.1416 -55.24 35.6992 -42.2388 35.6992 -2.94917 GPRESSAVG: 43068000 -0.610786 47.7648 -41.204 43.9688 -55.4419 37.424 -42.6592 35.3907 -4.01568 TIMING: 43068000 CPU: 18238.9, 0.00841087/step Wall: 18238.9, 0.00841087/step, 16.1956 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43068000 1848.5909 10384.8423 6852.4949 83.8075 -67727.5504 -770.9240 0.0000 0.0000 21851.3031 -27477.4356 308.7918 -49328.7387 -27298.0457 309.7575 -386.8695 -366.4635 311114.0285 -19.9111 -20.0228 PRESSURE: 43068500 231.582 147.301 222.859 147.301 624.043 192.588 222.859 192.588 856.88 GPRESSURE: 43068500 374.214 30.4703 120.94 177.537 681.58 228.101 246.59 136.884 789.771 PRESSAVG: 43068500 28.1623 45.6188 -2.02437 45.6188 -0.0266236 65.6406 -2.02437 65.6406 29.0965 GPRESSAVG: 43068500 28.0034 47.6311 -3.7508 47.2948 -0.477793 66.1758 -1.68036 63.7056 29.1792 TIMING: 43068500 CPU: 18243.1, 0.00836119/step Wall: 18243.1, 0.00836119/step, 16.0988 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43068500 1803.6248 10406.2079 6839.7051 83.6237 -67818.8833 -583.2340 0.0000 0.0000 21902.0120 -27366.9438 309.5084 -49268.9558 -27196.3245 309.5038 570.8349 615.1881 310884.8782 19.0774 18.9016 PRESSURE: 43069000 325.293 71.3765 -47.8811 71.3765 -562.233 95.6402 -47.8811 95.6402 268.797 GPRESSURE: 43069000 252.943 109.665 -32.7588 -31.7983 -530.159 -69.8189 -24.9136 344.668 337.945 PRESSAVG: 43069000 39.6616 -64.1567 -16.8195 -64.1567 45.0213 -18.095 -16.8195 -18.095 25.757 GPRESSAVG: 43069000 40.0113 -62.8475 -16.3302 -62.9989 44.0937 -21.4511 -16.9738 -16.5476 25.7189 TIMING: 43069000 CPU: 18247.2, 0.00833632/step Wall: 18247.2, 0.00833632/step, 16.0497 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43069000 1892.9811 10269.9263 6889.1546 95.7440 -68012.0226 -468.4981 0.0000 0.0000 21905.3810 -27427.3337 309.5560 -49332.7147 -27265.6408 309.4889 10.6187 20.2428 310343.2698 36.8133 36.6080 LDB: ============= START OF LOAD BALANCING ============== 18250.3 LDB: ============== END OF LOAD BALANCING =============== 18250.3 LDB: =============== DONE WITH MIGRATION ================ 18250.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18250.6 LDB: Largest compute 2951 load 0.040211 is 13.6% of average load 0.296659 LDB: Average compute 0.010201 is 3.4% of average load 0.296659 LDB: TIME 18250.6 LOAD: AVG 0.296659 MAX 0.32214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18250.6 LOAD: AVG 0.296659 MAX 0.32214 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18250.6 LOAD: AVG 0.296659 MAX 0.312634 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18250.6 LDB: =============== DONE WITH MIGRATION ================ 18250.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43069500 422.453 -81.5232 -95.7889 -81.5232 68.2521 -71.5826 -95.7889 -71.5826 -148.873 GPRESSURE: 43069500 348.752 -93.5054 -183.574 -158.826 86.1308 22.6321 -55.4734 -167.165 -16.18 PRESSAVG: 43069500 12.3546 -5.84755 -11.1511 -5.84755 -7.40738 -27.0057 -11.1511 -27.0057 20.2944 GPRESSAVG: 43069500 9.55792 -7.77879 -12.7861 -6.26849 -6.03356 -26.5922 -12.23 -26.9931 18.4158 TIMING: 43069500 CPU: 18251.4, 0.00837622/step Wall: 18251.4, 0.00837622/step, 16.1254 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43069500 1829.4188 10385.0136 6854.3163 88.1067 -67898.2655 -532.3123 0.0000 0.0000 22031.9767 -27241.7458 311.3450 -49273.7225 -27068.0520 310.1851 113.9440 139.5676 310517.2335 8.4139 7.3134 WRITING COORDINATES TO DCD FILE AT STEP 43070000 WRITING COORDINATES TO RESTART FILE AT STEP 43070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43070000 -324.605 383.969 337.614 383.969 54.5835 199.538 337.614 199.538 354.027 GPRESSURE: 43070000 -193.382 253.626 312.231 42.9599 141.157 251.668 498.209 24.8343 131.634 PRESSAVG: 43070000 -34.2764 63.3178 -10.6572 63.3178 34.1069 24.7916 -10.6572 24.7916 -5.87053 GPRESSAVG: 43070000 -34.4099 64.713 -8.78331 63.343 31.9875 24.9786 -11.3958 25.3482 -6.93579 TIMING: 43070000 CPU: 18255.6, 0.00839399/step Wall: 18255.6, 0.00839399/step, 16.1584 hours remaining, 3839.140625 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: 43070000 1808.6641 10350.8688 6899.0159 78.0068 -67807.6412 -652.6698 0.0000 0.0000 22067.0521 -27256.7034 311.8407 -49323.7554 -27070.6067 310.7877 28.0016 26.4694 310540.0849 -2.0133 -3.1194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43070000 PRESSURE: 43070500 85.3916 345.3 82.1213 345.3 298.839 -258.621 82.1213 -258.621 -235.303 GPRESSURE: 43070500 48.9382 223.193 -18.1157 230.498 238.514 -257.266 294.451 -141.621 -121.984 PRESSAVG: 43070500 -38.3136 14.5261 -72.1321 14.5261 -4.59652 52.3046 -72.1321 52.3046 2.75606 GPRESSAVG: 43070500 -37.9868 15.1399 -72.1109 14.382 -3.65116 52.7878 -72.6869 52.9725 2.55602 TIMING: 43070500 CPU: 18259.9, 0.00862773/step Wall: 18259.9, 0.00862773/step, 16.6072 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43070500 1840.6485 10315.0449 6877.9500 80.3681 -67804.5498 -592.2408 0.0000 0.0000 21968.0913 -27314.6876 310.4422 -49282.7789 -27129.9663 311.0263 49.6424 55.1562 310943.8620 -13.3847 -13.0273 LDB: ============= START OF LOAD BALANCING ============== 18263.8 LDB: ============== END OF LOAD BALANCING =============== 18263.8 LDB: =============== DONE WITH MIGRATION ================ 18263.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18264.2 LDB: Largest compute 140 load 0.039147 is 13.2% of average load 0.297166 LDB: Average compute 0.010212 is 3.4% of average load 0.297166 LDB: TIME 18264.2 LOAD: AVG 0.297166 MAX 0.325773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18264.2 LOAD: AVG 0.297166 MAX 0.325773 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18264.2 LOAD: AVG 0.297166 MAX 0.31323 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18264.2 LDB: =============== DONE WITH MIGRATION ================ 18264.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43071000 195.175 302.842 195.357 302.842 413.246 -45.3897 195.357 -45.3897 211.896 GPRESSURE: 43071000 10.0527 273.192 190.269 324.403 654.967 -124.997 130.792 -143.005 204.996 PRESSAVG: 43071000 -39.3115 -5.64001 -18.4372 -5.64001 6.94437 79.6342 -18.4372 79.6342 -36.297 GPRESSAVG: 43071000 -38.5745 -6.03404 -16.8406 -4.82671 7.68185 78.2966 -18.4671 77.8223 -37.5457 TIMING: 43071000 CPU: 18264.1, 0.00842205/step Wall: 18264.1, 0.00842205/step, 16.2101 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43071000 1834.8253 10392.8641 6883.8762 83.8618 -67996.9333 -381.0716 0.0000 0.0000 22120.6079 -27061.9698 312.5975 -49182.5776 -26881.4399 311.6030 273.4392 290.0052 310744.5479 -22.8880 -22.8128 PRESSURE: 43071500 608.651 291.58 -1.85505 291.58 273.325 -130.864 -1.85505 -130.864 54.1547 GPRESSURE: 43071500 676.439 349.999 -222.708 292.911 200.584 -96.7165 -209.233 -18.4119 120.607 PRESSAVG: 43071500 -31.4202 2.856 -68.1902 2.856 39.8274 7.36137 -68.1902 7.36137 27.3501 GPRESSAVG: 43071500 -30.2517 3.95109 -69.9871 1.65235 39.1957 9.43007 -67.3676 5.39904 28.3607 TIMING: 43071500 CPU: 18268.3, 0.00832743/step Wall: 18268.3, 0.00832743/step, 16.0268 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43071500 1967.8591 10281.7466 6872.1276 77.8571 -67836.4358 -559.7172 0.0000 0.0000 21921.7695 -27274.7930 309.7876 -49196.5625 -27092.7409 310.8938 312.0435 332.5431 310467.5193 11.9191 12.4349 PRESSURE: 43072000 -72.4085 18.2249 -400.188 18.2249 102.887 571.27 -400.188 571.27 49.0692 GPRESSURE: 43072000 11.7401 130.928 -345.328 196.507 111.015 505.252 -344.661 430.095 78.221 PRESSAVG: 43072000 -2.69991 -16.8936 -72.4752 -16.8936 42.2897 43.3448 -72.4752 43.3448 15.9368 GPRESSAVG: 43072000 -0.716613 -17.2813 -72.1183 -17.0193 41.6371 41.2766 -72.6761 43.9663 14.1274 TIMING: 43072000 CPU: 18272.5, 0.00848089/step Wall: 18272.5, 0.00848089/step, 16.321 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43072000 1905.2761 10362.2341 6888.6161 86.8692 -67911.5426 -525.5295 0.0000 0.0000 21914.1629 -27279.9137 309.6801 -49194.0765 -27108.0646 310.3301 26.5160 66.9922 310156.7890 18.5088 18.3493 LDB: ============= START OF LOAD BALANCING ============== 18277.3 LDB: ============== END OF LOAD BALANCING =============== 18277.3 LDB: =============== DONE WITH MIGRATION ================ 18277.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18277.6 LDB: Largest compute 952 load 0.039873 is 13.4% of average load 0.297030 LDB: Average compute 0.010184 is 3.4% of average load 0.297030 LDB: TIME 18277.6 LOAD: AVG 0.29703 MAX 0.319944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18277.6 LOAD: AVG 0.29703 MAX 0.319944 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18277.6 LOAD: AVG 0.29703 MAX 0.312557 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18277.6 LDB: =============== DONE WITH MIGRATION ================ 18277.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43072500 322.919 69.1569 125.968 69.1569 -371.417 -482.906 125.968 -482.906 -58.8177 GPRESSURE: 43072500 377.879 130.092 109.953 34.5647 -269.926 -508.143 25.5522 -358.3 -100.218 PRESSAVG: 43072500 20.4838 -23.5619 -36.8892 -23.5619 -24.0937 122.113 -36.8892 122.113 15.6786 GPRESSAVG: 43072500 21.0594 -22.3174 -35.6532 -22.2548 -23.6998 123.564 -37.1585 123.48 15.141 TIMING: 43072500 CPU: 18276.8, 0.00843405/step Wall: 18276.8, 0.00843405/step, 16.2297 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43072500 1877.6820 10285.1656 6909.6575 92.3887 -68055.8815 -473.0137 0.0000 0.0000 21888.3502 -27475.6512 309.3153 -49364.0014 -27300.5009 309.6782 -35.7720 2.5785 310473.5482 4.0229 4.1669 PRESSURE: 43073000 302.788 -180.204 -58.0188 -180.204 -59.3431 60.607 -58.0188 60.607 -241.507 GPRESSURE: 43073000 397.537 -5.90857 -212.559 101.223 -56.7928 98.4248 -12.2512 68.8141 -260.019 PRESSAVG: 43073000 53.5526 -13.4109 24.2069 -13.4109 -43.7123 71.0881 24.2069 71.0881 -15.8968 GPRESSAVG: 43073000 54.1501 -12.1116 23.6303 -11.1058 -41.8721 73.6782 25.0355 71.3829 -16.3204 TIMING: 43073000 CPU: 18280.9, 0.00832797/step Wall: 18280.9, 0.00832797/step, 16.0244 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43073000 1931.2183 10313.1726 6844.6430 72.7319 -67892.1655 -655.6654 0.0000 0.0000 22106.1176 -27279.9476 312.3927 -49386.0652 -27103.8878 310.2104 0.6461 26.9084 311537.7846 -2.0188 -1.3475 PRESSURE: 43073500 91.7606 -224.173 172.86 -224.173 -517.302 52.7069 172.86 52.7069 -324.938 GPRESSURE: 43073500 115.909 -212.374 129.891 -385.199 -404.353 -42.8129 323.236 203.872 -388.684 PRESSAVG: 43073500 29.8475 50.4504 1.6936 50.4504 -39.011 21.9353 1.6936 21.9353 -27.8958 GPRESSAVG: 43073500 29.3369 50.9573 1.6847 48.9321 -40.0987 22.0346 3.34915 23.2162 -27.8841 TIMING: 43073500 CPU: 18285.1, 0.00840198/step Wall: 18285.1, 0.00840198/step, 16.1656 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43073500 1871.8541 10342.1788 6864.5627 84.6844 -67913.0582 -642.0692 0.0000 0.0000 21958.1059 -27433.7415 310.3011 -49391.8474 -27265.6687 310.1176 -250.1600 -225.7096 311160.7234 -12.3531 -12.8820 LDB: ============= START OF LOAD BALANCING ============== 18290.7 LDB: ============== END OF LOAD BALANCING =============== 18290.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18290.7 LDB: ============= START OF LOAD BALANCING ============== 18291 LDB: Largest compute 2936 load 0.039978 is 13.5% of average load 0.296096 LDB: Average compute 0.010190 is 3.4% of average load 0.296096 LDB: TIME 18291 LOAD: AVG 0.296096 MAX 0.319855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18291 LOAD: AVG 0.296096 MAX 0.319855 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18291.1 LOAD: AVG 0.296096 MAX 0.311954 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18291.1 LDB: =============== DONE WITH MIGRATION ================ 18291.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43074000 219.655 -107.754 -266.953 -107.754 -347.284 -303.018 -266.953 -303.018 -427.886 GPRESSURE: 43074000 46.2136 -62.9167 -450.166 -65.6866 -326.35 -300.121 -211.253 -269.124 -245.639 PRESSAVG: 43074000 -26.752 27.8293 66.5626 27.8293 -37.107 -5.92283 66.5626 -5.92283 -19.0417 GPRESSAVG: 43074000 -28.9696 27.5646 66.2093 27.8758 -36.5709 -7.9146 67.2933 -7.64277 -18.0207 TIMING: 43074000 CPU: 18289.3, 0.00842535/step Wall: 18289.3, 0.00842536/step, 16.2094 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43074000 1842.5524 10495.1846 6853.3116 89.1496 -67706.4964 -620.0504 0.0000 0.0000 21873.2707 -27173.0780 309.1022 -49046.3487 -26987.3957 310.1385 -185.1716 -175.2585 311853.1863 -27.6336 -27.8538 PRESSURE: 43074500 694.887 123.62 -23.0114 123.62 760.662 -32.1209 -23.0114 -32.1209 233.28 GPRESSURE: 43074500 644.204 70.0844 161.176 50.6327 787.808 -107.109 -71.8978 -358.098 274.418 PRESSAVG: 43074500 -33.6019 -5.17048 -13.9401 -5.17048 -19.0421 20.9299 -13.9401 20.9299 -17.116 GPRESSAVG: 43074500 -32.348 -4.54734 -13.6456 -3.90486 -19.8224 22.1791 -13.8966 20.7669 -16.4791 TIMING: 43074500 CPU: 18293.5, 0.00843103/step Wall: 18293.5, 0.00843103/step, 16.2192 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43074500 1851.4695 10507.3185 6856.5094 73.4528 -67797.9779 -511.7072 0.0000 0.0000 21883.9424 -27136.9925 309.2530 -49020.9349 -26965.7978 311.0623 562.9430 568.8098 310942.2109 -23.2533 -22.8832 WRITING COORDINATES TO DCD FILE AT STEP 43075000 WRITING COORDINATES TO RESTART FILE AT STEP 43075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43075000 182.271 -96.8673 722.414 -96.8673 345.459 277.72 722.414 277.72 72.8972 GPRESSURE: 43075000 215.332 -75.7567 861.566 -277.315 251.649 206.908 488.775 133.979 173.254 PRESSAVG: 43075000 9.26242 -14.1433 -24.1796 -14.1433 22.484 16.1949 -24.1796 16.1949 15.496 GPRESSAVG: 43075000 10.0471 -15.6071 -24.5693 -16.8558 20.8171 14.6164 -26.4572 15.3772 15.4874 TIMING: 43075000 CPU: 18297.8, 0.00848512/step Wall: 18297.8, 0.00848512/step, 16.3221 hours remaining, 3839.140625 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: 43075000 1825.7592 10326.3362 6875.6181 86.5041 -67559.6716 -673.8079 0.0000 0.0000 22145.7829 -26973.4790 312.9532 -49119.2619 -26791.0428 311.5379 200.2089 213.4118 312157.1236 15.7475 15.4505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43075000 PRESSURE: 43075500 274.472 -195.124 250.24 -195.124 -350.248 248.274 250.24 248.274 141.848 GPRESSURE: 43075500 234.058 28.1351 231.405 -160.977 -168.019 230.754 244.612 367.354 104.281 PRESSAVG: 43075500 5.25858 -90.3533 13.6986 -90.3533 4.36557 27.3342 13.6986 27.3342 18.1673 GPRESSAVG: 43075500 4.35028 -90.2389 13.4466 -87.9344 6.37827 27.5432 15.6966 28.4175 17.9033 TIMING: 43075500 CPU: 18302, 0.00835473/step Wall: 18302, 0.00835473/step, 16.0701 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43075500 1885.4735 10378.3828 6847.3738 82.2256 -67745.6875 -530.3981 0.0000 0.0000 21807.5753 -27275.0545 308.1739 -49082.6299 -27106.2280 311.1091 22.0239 56.7735 311795.3338 9.2638 9.5439 LDB: ============= START OF LOAD BALANCING ============== 18304.2 LDB: ============== END OF LOAD BALANCING =============== 18304.2 LDB: =============== DONE WITH MIGRATION ================ 18304.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18304.5 LDB: Largest compute 754 load 0.038785 is 13.1% of average load 0.294998 LDB: Average compute 0.010156 is 3.4% of average load 0.294998 LDB: TIME 18304.5 LOAD: AVG 0.294998 MAX 0.319372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18304.5 LOAD: AVG 0.294998 MAX 0.319372 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18304.5 LOAD: AVG 0.294998 MAX 0.310809 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18304.5 LDB: =============== DONE WITH MIGRATION ================ 18304.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43076000 268.26 49.8183 137.677 49.8183 13.7536 241.237 137.677 241.237 -166.29 GPRESSURE: 43076000 268.14 -87.3067 160.001 205.025 -137.779 387.786 82.1906 16.1499 54.7293 PRESSAVG: 43076000 -11.8967 -45.8719 10.6981 -45.8719 -16.6647 2.3659 10.6981 2.3659 33.6885 GPRESSAVG: 43076000 -14.7601 -45.4565 11.8643 -45.0554 -16.4799 1.59188 11.872 1.40577 34.3518 TIMING: 43076000 CPU: 18306.2, 0.0083804/step Wall: 18306.2, 0.0083804/step, 16.1183 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43076000 1838.6897 10355.6938 6843.0696 83.6216 -67797.8678 -714.1382 0.0000 0.0000 21967.9294 -27423.0019 310.4399 -49390.9312 -27250.9085 309.6938 38.5744 61.6970 311239.3714 1.7090 1.0373 PRESSURE: 43076500 -160.753 69.4229 -74.7222 69.4229 695.894 80.9661 -74.7222 80.9661 101.41 GPRESSURE: 43076500 196.677 -174.965 -2.49377 17.093 439.014 159.352 -27.1591 300.446 26.7467 PRESSAVG: 43076500 8.19989 -32.1454 -40.0431 -32.1454 3.1713 24.1324 -40.0431 24.1324 17.8922 GPRESSAVG: 43076500 11.2298 -31.6453 -39.3833 -31.5823 1.51239 25.9268 -40.0511 25.5354 16.582 TIMING: 43076500 CPU: 18310.3, 0.00834659/step Wall: 18310.3, 0.00834658/step, 16.0521 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43076500 1919.3880 10280.6618 6815.7597 78.0033 -67825.7459 -673.5702 0.0000 0.0000 21892.6678 -27512.8356 309.3763 -49405.5034 -27346.9976 308.4487 212.1836 220.8129 310445.5034 9.7545 9.7747 PRESSURE: 43077000 328.5 -5.91633 -349.33 -5.91633 158.91 -187.052 -349.33 -187.052 -117.457 GPRESSURE: 43077000 135.202 13.8558 -436.2 -13.0394 316.884 -77.6162 -284.246 -259.395 -69.7829 PRESSAVG: 43077000 12.2076 -24.4573 -68.6052 -24.4573 43.2202 -33.8987 -68.6052 -33.8987 5.51322 GPRESSAVG: 43077000 11.0322 -23.4457 -67.1304 -26.3566 43.3511 -35.1977 -68.9799 -32.7345 5.29414 TIMING: 43077000 CPU: 18314.5, 0.008363/step Wall: 18314.5, 0.00836301/step, 16.0825 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43077000 1852.9970 10286.1861 6844.1009 87.8182 -67845.0925 -500.0279 0.0000 0.0000 21741.4979 -27532.5204 307.2401 -49274.0183 -27367.3343 308.1594 123.3179 127.4342 313056.5966 20.3137 19.8925 LDB: ============= START OF LOAD BALANCING ============== 18317.6 LDB: ============== END OF LOAD BALANCING =============== 18317.6 LDB: =============== DONE WITH MIGRATION ================ 18317.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18317.9 LDB: Largest compute 3189 load 0.037042 is 12.5% of average load 0.295837 LDB: Average compute 0.010141 is 3.4% of average load 0.295837 LDB: TIME 18317.9 LOAD: AVG 0.295837 MAX 0.323315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18317.9 LOAD: AVG 0.295837 MAX 0.323315 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18317.9 LOAD: AVG 0.295837 MAX 0.311911 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18317.9 LDB: =============== DONE WITH MIGRATION ================ 18317.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43077500 -367.146 126.247 -245.797 126.247 -253.029 -487.392 -245.797 -487.392 -484.338 GPRESSURE: 43077500 -444.915 154.454 -209.569 51.8873 -258.468 -610.876 -202.048 -338.648 -342.879 PRESSAVG: 43077500 64.3471 -4.35461 -51.3685 -4.35461 -36.971 37.6587 -51.3685 37.6587 -10.4056 GPRESSAVG: 43077500 63.0589 -3.51794 -53.2264 -4.99011 -36.1681 38.4072 -50.0045 38.0753 -10.0318 TIMING: 43077500 CPU: 18318.7, 0.00835365/step Wall: 18318.7, 0.00835365/step, 16.0634 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43077500 1836.0997 10256.3881 6822.9494 84.6697 -67884.6135 -602.1095 0.0000 0.0000 21965.1442 -27521.4718 310.4005 -49486.6159 -27346.5591 308.1290 -368.1710 -348.7538 312212.3425 5.6568 5.6197 PRESSURE: 43078000 696.519 10.815 -223.057 10.815 39.6435 -109.092 -223.057 -109.092 256.064 GPRESSURE: 43078000 721.111 155.753 -243.619 103.095 39.5874 -59.6475 -166.771 -86.6139 224.382 PRESSAVG: 43078000 23.0229 -31.4194 -20.2888 -31.4194 2.27476 48.6506 -20.2888 48.6506 39.8888 GPRESSAVG: 43078000 23.4798 -30.4531 -21.675 -31.7498 1.30873 46.7328 -17.6629 48.6337 40.667 TIMING: 43078000 CPU: 18322.9, 0.00834274/step Wall: 18322.9, 0.00834274/step, 16.0412 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43078000 1903.1828 10391.8803 6866.9960 86.1574 -67903.8541 -433.8308 0.0000 0.0000 22080.2722 -27009.1962 312.0275 -49089.4684 -26845.4052 310.0721 330.7425 328.3601 310700.2612 21.7288 21.8185 PRESSURE: 43078500 443.261 63.1326 -213.047 63.1326 -240.724 -383.57 -213.047 -383.57 -37.6074 GPRESSURE: 43078500 261.563 162.644 -147.593 215.872 -61.0788 -293.48 -53.4637 -289.115 -10.9148 PRESSAVG: 43078500 31.8054 58.5236 -56.1234 58.5236 27.0306 17.3201 -56.1234 17.3201 18.2732 GPRESSAVG: 43078500 30.8659 57.7664 -56.921 59.5568 26.2649 18.3121 -56.287 15.5859 18.9815 TIMING: 43078500 CPU: 18327, 0.00833773/step Wall: 18327, 0.00833773/step, 16.0304 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43078500 1897.4550 10286.3225 6830.4540 89.3765 -67329.3604 -767.6613 0.0000 0.0000 22049.0089 -26944.4048 311.5857 -48993.4138 -26770.8750 311.8780 54.9766 63.1897 310722.3495 25.7031 25.3707 LDB: ============= START OF LOAD BALANCING ============== 18330.9 LDB: ============== END OF LOAD BALANCING =============== 18330.9 LDB: =============== DONE WITH MIGRATION ================ 18330.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18331.3 LDB: Largest compute 2951 load 0.037338 is 12.6% of average load 0.296580 LDB: Average compute 0.010204 is 3.4% of average load 0.296580 LDB: TIME 18331.3 LOAD: AVG 0.29658 MAX 0.322214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18331.3 LOAD: AVG 0.29658 MAX 0.322214 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18331.3 LOAD: AVG 0.29658 MAX 0.312815 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18331.3 LDB: =============== DONE WITH MIGRATION ================ 18331.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43079000 -246.382 412.142 152.399 412.142 292.964 182.135 152.399 182.135 326.389 GPRESSURE: 43079000 -175.025 443.906 171.941 613.044 207.915 99.3171 33.5991 197.718 390.378 PRESSAVG: 43079000 -4.14986 -10.1525 11.0273 -10.1525 16.8559 -12.2459 11.0273 -12.2459 23.5181 GPRESSAVG: 43079000 -3.38306 -8.90155 12.6965 -11.302 14.7436 -14.23 11.1795 -13.7484 23.8093 TIMING: 43079000 CPU: 18331.2, 0.00837755/step Wall: 18331.2, 0.00837755/step, 16.1058 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43079000 1889.1239 10408.7193 6847.4887 78.9694 -67619.1933 -660.2774 0.0000 0.0000 22044.9391 -27010.2303 311.5282 -49055.1694 -26843.5575 311.1530 124.3238 141.0890 311108.8486 12.0747 11.7233 PRESSURE: 43079500 -11.5424 31.1053 -126.178 31.1053 366.816 -203.959 -126.178 -203.959 259.722 GPRESSURE: 43079500 -11.9708 68.1994 -172.65 44.6561 378.509 -256.61 -139.424 -30.4008 263.756 PRESSAVG: 43079500 13.696 -58.8135 -28.5906 -58.8135 11.6963 3.82053 -28.5906 3.82053 5.26466 GPRESSAVG: 43079500 13.6988 -58.386 -28.1584 -62.0424 12.9353 4.76078 -30.1857 3.59006 5.21395 TIMING: 43079500 CPU: 18335.4, 0.00837037/step Wall: 18335.4, 0.00837037/step, 16.0909 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43079500 1822.5271 10399.0697 6894.9245 88.0937 -67886.5119 -556.5758 0.0000 0.0000 21919.1726 -27319.3002 309.7509 -49238.4727 -27144.4361 310.5362 204.9985 210.0980 310175.5692 10.2190 10.6160 WRITING COORDINATES TO DCD FILE AT STEP 43080000 WRITING COORDINATES TO RESTART FILE AT STEP 43080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43080000 -280.988 160.126 -383.433 160.126 -101.974 -562.454 -383.433 -562.454 -135.843 GPRESSURE: 43080000 -202.793 161.258 -346.506 223.103 -106.213 -400.318 -315.603 -375.113 -212.037 PRESSAVG: 43080000 72.5555 -85.1211 -34.5277 -85.1211 -40.2 42.8881 -34.5277 42.8881 3.50638 GPRESSAVG: 43080000 72.0322 -84.441 -34.1406 -84.547 -40.5103 41.5384 -32.8891 41.4096 6.47826 TIMING: 43080000 CPU: 18339.6, 0.00843387/step Wall: 18339.6, 0.00843387/step, 16.2118 hours remaining, 3839.140625 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: 43080000 1870.0858 10346.7800 6780.9660 76.3424 -67760.9160 -607.8561 0.0000 0.0000 21816.3597 -27478.2381 308.2980 -49294.5978 -27314.6403 309.5151 -172.9353 -173.6810 310265.0367 11.9539 12.6667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43080000 LDB: ============= START OF LOAD BALANCING ============== 18344.4 LDB: ============== END OF LOAD BALANCING =============== 18344.4 LDB: =============== DONE WITH MIGRATION ================ 18344.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18344.7 LDB: Largest compute 2936 load 0.040107 is 13.5% of average load 0.297323 LDB: Average compute 0.010195 is 3.4% of average load 0.297323 LDB: TIME 18344.7 LOAD: AVG 0.297323 MAX 0.32857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18344.7 LOAD: AVG 0.297323 MAX 0.32857 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18344.7 LOAD: AVG 0.297323 MAX 0.313443 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18344.7 LDB: =============== DONE WITH MIGRATION ================ 18344.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43080500 -163.169 35.0313 54.7348 35.0313 -517.427 -229.218 54.7348 -229.218 256.649 GPRESSURE: 43080500 -27.7379 -250.891 72.4569 -96.7451 -436.009 -326.067 133.111 -324.834 130.502 PRESSAVG: 43080500 66.6031 -2.62922 3.42376 -2.62922 -29.7291 -13.7345 3.42376 -13.7345 -23.1791 GPRESSAVG: 43080500 66.9276 -2.09494 4.24161 -2.47803 -28.0767 -15.239 2.61081 -10.2828 -24.5635 TIMING: 43080500 CPU: 18343.8, 0.00844745/step Wall: 18343.8, 0.00844745/step, 16.2367 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43080500 1842.6700 10407.5446 6813.4723 91.3936 -67817.8767 -763.8727 0.0000 0.0000 21901.4686 -27525.2003 309.5007 -49426.6690 -27353.5032 309.3384 -141.3157 -111.0816 311131.4422 4.5649 4.7625 PRESSURE: 43081000 -504.982 -224.446 202.636 -224.446 -144.713 141.786 202.636 141.786 834.639 GPRESSURE: 43081000 -269.857 -112.137 395.221 -357.247 -85.3536 295.052 186.016 26.7674 643.86 PRESSAVG: 43081000 27.1815 8.52692 31.7175 8.52692 -102.446 -0.263306 31.7175 -0.263306 -9.79527 GPRESSAVG: 43081000 28.5976 9.18197 30.6131 9.92167 -105.243 -0.496595 30.3541 -0.295327 -6.79557 TIMING: 43081000 CPU: 18348, 0.00835996/step Wall: 18348, 0.00835996/step, 16.0674 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43081000 1951.1048 10290.8635 6871.4859 84.6603 -67988.5969 -529.3129 0.0000 0.0000 21936.9419 -27382.8534 310.0020 -49319.7953 -27209.2424 309.2513 61.6480 96.2164 310596.4230 -28.3534 -27.8136 PRESSURE: 43081500 -46.5891 -338.606 367.615 -338.606 398.133 190.215 367.615 190.215 -536.52 GPRESSURE: 43081500 -65.2866 -210.213 294.936 -401.149 302.208 235.124 374.222 280.25 -365.726 PRESSAVG: 43081500 116.264 -17.0208 51.8128 -17.0208 -97.0172 65.3509 51.8128 65.3509 9.54262 GPRESSAVG: 43081500 116.529 -17.3149 53.3751 -16.505 -95.4608 65.2259 52.8477 64.1545 9.90921 TIMING: 43081500 CPU: 18352.2, 0.00831401/step Wall: 18352.2, 0.00831401/step, 15.9779 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43081500 1850.2110 10207.3155 6810.1652 87.2468 -67528.0636 -811.7645 0.0000 0.0000 21881.6092 -27503.2803 309.2201 -49384.8895 -27314.0849 309.6217 -61.6589 -42.9349 311251.1100 9.5965 10.3258 LDB: ============= START OF LOAD BALANCING ============== 18357.7 LDB: ============== END OF LOAD BALANCING =============== 18357.7 LDB: =============== DONE WITH MIGRATION ================ 18357.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18358.1 LDB: Largest compute 3189 load 0.041841 is 14.1% of average load 0.297003 LDB: Average compute 0.010226 is 3.4% of average load 0.297003 LDB: TIME 18358.1 LOAD: AVG 0.297003 MAX 0.323227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18358.1 LOAD: AVG 0.297003 MAX 0.323227 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18358.1 LOAD: AVG 0.297003 MAX 0.313267 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18358.1 LDB: =============== DONE WITH MIGRATION ================ 18358.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43082000 -479.205 -99.5146 -166.644 -99.5146 189.997 244.492 -166.644 244.492 504.313 GPRESSURE: 43082000 -313.912 91.6538 -215.151 -90.8114 168.92 84.3646 -151.307 179.899 415.296 PRESSAVG: 43082000 -31.8093 27.4346 0.188709 27.4346 -29.6173 23.5523 0.188709 23.5523 6.52996 GPRESSAVG: 43082000 -32.1224 26.7061 1.66208 27.9267 -27.8161 23.3494 0.438362 26.0487 6.06844 TIMING: 43082000 CPU: 18356.4, 0.0083577/step Wall: 18356.4, 0.0083577/step, 16.0607 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43082000 1791.9838 10290.9593 6793.6673 87.7324 -67796.0095 -652.6989 0.0000 0.0000 22094.3040 -27390.0617 312.2258 -49484.3657 -27217.3581 310.3582 71.7019 90.1011 311308.0679 -18.2989 -17.9567 PRESSURE: 43082500 55.2083 -288.646 151.528 -288.646 -391.332 -64.0221 151.528 -64.0221 -105.963 GPRESSURE: 43082500 66.8803 -289.414 72.7217 -194.758 -444.527 40.2541 111.631 -283.196 -11.2383 PRESSAVG: 43082500 31.3867 -8.77505 -54.5053 -8.77505 -22.7247 -5.49898 -54.5053 -5.49898 1.70795 GPRESSAVG: 43082500 30.7485 -6.16255 -54.934 -10.8323 -22.7087 -3.77241 -55.0452 -5.29809 2.83736 TIMING: 43082500 CPU: 18360.5, 0.00831272/step Wall: 18360.5, 0.00831272/step, 15.9731 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43082500 1879.0539 10292.9072 6820.9316 95.3885 -67686.0451 -664.8423 0.0000 0.0000 21963.8043 -27298.8020 310.3816 -49262.6063 -27119.6468 310.3733 -147.3624 -129.6282 311818.5111 3.4567 3.6257 PRESSURE: 43083000 383.619 -132.139 -13.9254 -132.139 76.5079 -30.3339 -13.9254 -30.3339 -218.282 GPRESSURE: 43083000 272.807 -128.886 10.1933 -48.6574 82.0947 -219.228 128.574 -73.0635 -61.6124 PRESSAVG: 43083000 17.9062 0.228925 31.2122 0.228925 10.9884 -49.531 31.2122 -49.531 14.9769 GPRESSAVG: 43083000 15.9325 -1.46055 29.7873 0.515883 12.0548 -48.0083 31.2503 -49.6466 15.0236 TIMING: 43083000 CPU: 18364.7, 0.00842099/step Wall: 18364.7, 0.008421/step, 16.18 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43083000 1832.6709 10267.8013 6848.5889 78.6105 -67746.8517 -752.4121 0.0000 0.0000 22022.1500 -27449.4422 311.2061 -49471.5922 -27274.6048 310.0579 80.6151 97.7633 310333.5841 14.6238 14.3370 PRESSURE: 43083500 -149.228 9.39016 -204.901 9.39016 -3.71422 274.125 -204.901 274.125 -301.54 GPRESSURE: 43083500 -241.917 -32.9772 -186.635 -135.117 -3.76621 192.2 -160.372 395.218 -297.051 PRESSAVG: 43083500 78.6953 -43.6078 -44.0007 -43.6078 -85.1088 -34.9835 -44.0007 -34.9835 -18.0816 GPRESSAVG: 43083500 77.9863 -42.0439 -44.6952 -43.7294 -85.8949 -34.8204 -46.8407 -34.316 -17.3038 TIMING: 43083500 CPU: 18368.9, 0.00842889/step Wall: 18368.9, 0.00842889/step, 16.194 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43083500 1887.7086 10300.4246 6817.9730 88.5761 -67681.7200 -562.4566 0.0000 0.0000 21798.0026 -27351.4918 308.0386 -49149.4944 -27184.9266 309.6559 -151.4940 -180.9114 311967.3613 -8.1651 -8.4042 LDB: ============= START OF LOAD BALANCING ============== 18371.2 LDB: ============== END OF LOAD BALANCING =============== 18371.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18371.2 LDB: ============= START OF LOAD BALANCING ============== 18371.5 LDB: Largest compute 1844 load 0.038759 is 13.1% of average load 0.295974 LDB: Average compute 0.010162 is 3.4% of average load 0.295974 LDB: TIME 18371.5 LOAD: AVG 0.295974 MAX 0.323424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18371.5 LOAD: AVG 0.295974 MAX 0.323424 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18371.5 LOAD: AVG 0.295974 MAX 0.311477 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18371.5 LDB: =============== DONE WITH MIGRATION ================ 18371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43084000 -612.139 203.699 107.318 203.699 271.518 174.939 107.318 174.939 -139.158 GPRESSURE: 43084000 -559.915 299.113 182.768 58.5083 222.789 236.049 328.98 247.528 -27.7243 PRESSAVG: 43084000 21.9702 20.0023 -19.1689 20.0023 31.3094 -6.17747 -19.1689 -6.17747 10.4133 GPRESSAVG: 43084000 21.7115 18.689 -18.3197 20.9158 30.1823 -6.70842 -21.1494 -7.27622 10.3067 TIMING: 43084000 CPU: 18373.1, 0.00837565/step Wall: 18373.1, 0.00837565/step, 16.0906 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43084000 1891.2382 10279.6626 6835.7410 86.4884 -68025.7101 -462.1512 0.0000 0.0000 21876.7297 -27518.0013 309.1511 -49394.7310 -27353.7374 308.8257 -159.9265 -121.6167 311289.6283 21.2310 20.7335 PRESSURE: 43084500 746.202 -13.3298 118.873 -13.3298 516.096 -3.547 118.873 -3.547 660.945 GPRESSURE: 43084500 773.753 -0.495419 -46.625 216.67 486.643 -69.4164 15.368 -43.619 701.456 PRESSAVG: 43084500 -25.1406 -30.0778 24.7179 -30.0778 -29.1736 17.5997 24.7179 17.5997 17.4868 GPRESSAVG: 43084500 -26.4314 -28.3204 25.3438 -29.7809 -28.9115 18.6822 22.4062 18.7895 15.9617 TIMING: 43084500 CPU: 18377.3, 0.00830121/step Wall: 18377.3, 0.00830121/step, 15.9464 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43084500 1817.0725 10270.1482 6798.0107 97.6826 -67884.5409 -502.3108 0.0000 0.0000 21897.2473 -27506.6903 309.4411 -49403.9376 -27334.9620 309.2005 641.0809 653.9507 311303.2215 -12.2758 -13.1271 WRITING COORDINATES TO DCD FILE AT STEP 43085000 WRITING COORDINATES TO RESTART FILE AT STEP 43085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43085000 306.499 124.689 -229.882 124.689 -290.876 41.6274 -229.882 41.6274 -428.317 GPRESSURE: 43085000 196.664 88.3625 -317.258 95.0693 -137.743 143.401 -34.7979 5.16894 -367.716 PRESSAVG: 43085000 112.413 30.737 61.4042 30.737 -88.5938 61.8823 61.4042 61.8823 -4.61503 GPRESSAVG: 43085000 111.664 29.9235 61.7452 29.5212 -88.4568 60.8549 65.8485 64.1254 -2.36136 TIMING: 43085000 CPU: 18381.4, 0.00832199/step Wall: 18381.4, 0.00832199/step, 15.9851 hours remaining, 3839.140625 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: 43085000 1878.9141 10257.0874 6863.7352 83.9850 -67878.7499 -514.3339 0.0000 0.0000 21813.0829 -27496.2791 308.2517 -49309.3620 -27325.3500 308.7516 -137.5647 -102.9317 312559.9136 6.4013 6.9487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43085000 LDB: ============= START OF LOAD BALANCING ============== 18384.5 LDB: ============== END OF LOAD BALANCING =============== 18384.5 LDB: =============== DONE WITH MIGRATION ================ 18384.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18384.8 LDB: Largest compute 3190 load 0.037827 is 12.9% of average load 0.294212 LDB: Average compute 0.010117 is 3.4% of average load 0.294212 LDB: TIME 18384.8 LOAD: AVG 0.294212 MAX 0.318731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18384.8 LOAD: AVG 0.294212 MAX 0.318731 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18384.8 LOAD: AVG 0.294212 MAX 0.309922 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18384.8 LDB: =============== DONE WITH MIGRATION ================ 18384.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43085500 -794.671 186.69 -392.525 186.69 91.5649 189.399 -392.525 189.399 -62.6573 GPRESSURE: 43085500 -864.814 62.6861 -385.605 180.014 186.049 180.067 -341.096 332.957 20.6384 PRESSAVG: 43085500 33.6749 -17.8122 18.9608 -17.8122 -108.541 62.7866 18.9608 62.7866 -0.0688847 GPRESSAVG: 43085500 34.6288 -17.6086 17.9633 -16.7214 -109.944 64.0145 20.0518 60.7325 -2.40176 TIMING: 43085500 CPU: 18385.6, 0.00833345/step Wall: 18385.6, 0.00833345/step, 16.006 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43085500 1916.6999 10235.5956 6845.0919 90.7728 -67713.0583 -656.2022 0.0000 0.0000 21755.4971 -27525.6032 307.4379 -49281.1003 -27351.3259 308.2328 -255.2544 -219.3757 312000.9484 -24.9783 -25.9055 PRESSURE: 43086000 -215.16 376.461 171.628 376.461 74.9164 -54.1595 171.628 -54.1595 348.019 GPRESSURE: 43086000 -177.732 122.718 70.0705 393.684 75.6553 -185.001 38.8693 0.281364 340.87 PRESSAVG: 43086000 30.3597 -63.9216 -36.4149 -63.9216 6.31288 39.6181 -36.4149 39.6181 3.7473 GPRESSAVG: 43086000 30.4774 -62.8947 -36.1069 -61.8661 6.59288 38.5703 -37.7262 39.4054 3.80476 TIMING: 43086000 CPU: 18389.8, 0.00832563/step Wall: 18389.8, 0.00832563/step, 15.9898 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43086000 1864.0325 10347.8393 6808.5350 82.2648 -67776.9115 -599.4785 0.0000 0.0000 21780.9181 -27492.8001 307.7972 -49273.7182 -27320.4068 309.0576 69.2583 79.5979 309909.8982 13.4733 13.6250 PRESSURE: 43086500 -368.795 -219.453 -97.4481 -219.453 21.1321 -170.274 -97.4481 -170.274 46.7351 GPRESSURE: 43086500 -245.906 -238.321 -52.6109 -53.593 -127.86 -287.791 -72.583 -279.116 73.8581 PRESSAVG: 43086500 25.3009 -78.4987 -57.8417 -78.4987 40.3631 -38.3428 -57.8417 -38.3428 35.3419 GPRESSAVG: 43086500 27.381 -79.5364 -58.2704 -74.82 40.1305 -38.1384 -56.9921 -40.6103 37.458 TIMING: 43086500 CPU: 18394, 0.00840753/step Wall: 18394, 0.00840753/step, 16.146 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43086500 1834.5572 10349.8697 6756.5806 82.7393 -67829.9344 -537.6459 0.0000 0.0000 21877.7372 -27466.0962 309.1654 -49343.8334 -27278.7046 309.4382 -100.3093 -99.9693 311510.5811 33.6686 34.9898 LDB: ============= START OF LOAD BALANCING ============== 18397.9 LDB: ============== END OF LOAD BALANCING =============== 18397.9 LDB: =============== DONE WITH MIGRATION ================ 18397.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18398.2 LDB: Largest compute 138 load 0.040828 is 13.7% of average load 0.297352 LDB: Average compute 0.010213 is 3.4% of average load 0.297352 LDB: TIME 18398.2 LOAD: AVG 0.297352 MAX 0.32143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18398.2 LOAD: AVG 0.297352 MAX 0.32143 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18398.2 LOAD: AVG 0.297352 MAX 0.313581 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18398.2 LDB: =============== DONE WITH MIGRATION ================ 18398.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43087000 417.331 224.701 69.0812 224.701 -77.6536 -135.664 69.0812 -135.664 246.93 GPRESSURE: 43087000 399.427 -131.273 87.4785 212.646 87.0041 -71.6096 32.8311 -88.6587 210.95 PRESSAVG: 43087000 10.6202 -48.9077 -78.7186 -48.9077 39.129 33.7288 -78.7186 33.7288 -15.4361 GPRESSAVG: 43087000 10.5456 -49.9744 -78.9732 -47.5887 38.5574 33.2366 -78.3297 33.847 -16.8701 TIMING: 43087000 CPU: 18398.2, 0.00840317/step Wall: 18398.2, 0.00840317/step, 16.1364 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43087000 1840.1091 10386.6058 6854.5790 88.6827 -68160.3905 -344.5753 0.0000 0.0000 22016.4365 -27318.5526 311.1254 -49334.9891 -27145.9185 309.7478 195.5357 232.4602 310154.7050 11.4377 10.7443 PRESSURE: 43087500 -91.3228 -302.253 -175.724 -302.253 415.589 358.916 -175.724 358.916 -4.42532 GPRESSURE: 43087500 -141.069 -350.107 -162.118 -171.451 511.334 246.056 -108.047 416.488 -3.17387 PRESSAVG: 43087500 93.6761 -56.8039 -70.9662 -56.8039 -104.003 37.1274 -70.9662 37.1274 25.7545 GPRESSAVG: 43087500 90.9896 -57.041 -71.4001 -60.7038 -101.925 37.5539 -70.113 38.3525 27.6741 TIMING: 43087500 CPU: 18402.3, 0.00832987/step Wall: 18402.3, 0.00832987/step, 15.9945 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43087500 1891.3716 10355.2236 6806.9067 75.7610 -67630.8203 -582.2879 0.0000 0.0000 21811.1388 -27272.7066 308.2242 -49083.8454 -27107.6227 310.2125 106.6137 122.3639 312734.4344 5.1426 5.5797 PRESSURE: 43088000 -220.369 363.492 -53.7973 363.492 -109.993 -304.172 -53.7973 -304.172 -282.735 GPRESSURE: 43088000 -300.165 234.712 -121.357 453.407 -75.9835 -175.715 3.03013 -150.47 -193.445 PRESSAVG: 43088000 -11.8144 -13.0058 -110.495 -13.0058 11.0066 20.9772 -110.495 20.9772 17.593 GPRESSAVG: 43088000 -10.132 -13.7397 -110.821 -11.0199 11.7256 23.0087 -111.722 20.945 17.4595 TIMING: 43088000 CPU: 18406.5, 0.0083306/step Wall: 18406.5, 0.0083306/step, 15.9947 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43088000 1847.1714 10325.1769 6837.0640 79.4962 -67556.7907 -665.5624 0.0000 0.0000 22014.9658 -27118.4787 311.1046 -49133.4446 -26950.8319 310.2090 -204.3658 -189.8645 312273.2684 5.5951 6.3510 LDB: ============= START OF LOAD BALANCING ============== 18411.2 LDB: ============== END OF LOAD BALANCING =============== 18411.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18411.2 LDB: ============= START OF LOAD BALANCING ============== 18411.6 LDB: Largest compute 138 load 0.038364 is 12.9% of average load 0.296508 LDB: Average compute 0.010174 is 3.4% of average load 0.296508 LDB: TIME 18411.6 LOAD: AVG 0.296508 MAX 0.323752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18411.6 LOAD: AVG 0.296508 MAX 0.323752 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18411.6 LOAD: AVG 0.296508 MAX 0.312634 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18411.6 LDB: =============== DONE WITH MIGRATION ================ 18411.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43088500 102.852 -47.4311 27.2786 -47.4311 280.091 169.976 27.2786 169.976 -290.398 GPRESSURE: 43088500 200.167 -22.9844 -72.232 -147.44 159.287 238.215 137.826 96.057 -330.436 PRESSAVG: 43088500 84.3795 -9.89652 14.8684 -9.89652 -44.4869 3.59018 14.8684 3.59018 5.65696 GPRESSAVG: 43088500 87.4709 -10.0935 13.6398 -10.212 -45.0635 2.87609 14.0845 3.96412 3.92922 TIMING: 43088500 CPU: 18410.7, 0.00832773/step Wall: 18410.7, 0.00832773/step, 15.9881 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43088500 1940.8962 10239.9305 6823.8879 80.6132 -67867.3161 -461.0557 0.0000 0.0000 21977.6906 -27265.3534 310.5778 -49243.0440 -27086.3644 311.0372 30.8484 9.6727 311479.9066 15.1832 15.4455 PRESSURE: 43089000 -23.8759 35.4351 55.6303 35.4351 -227.925 60.931 55.6303 60.931 63.6735 GPRESSURE: 43089000 166.634 -93.905 58.2607 -8.72047 -276.402 -42.9129 169.424 240.875 7.88903 PRESSAVG: 43089000 -5.61045 -44.5205 58.4243 -44.5205 23.383 22.8843 58.4243 22.8843 -0.0316605 GPRESSAVG: 43089000 -7.07936 -45.5293 60.297 -42.555 22.6141 23.5862 57.0818 24.1664 -0.17002 TIMING: 43089000 CPU: 18414.8, 0.00833693/step Wall: 18414.8, 0.00833694/step, 16.0046 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43089000 1840.4051 10331.2351 6844.9306 87.9600 -67760.4816 -721.4206 0.0000 0.0000 22029.0473 -27348.3241 311.3036 -49377.3714 -27179.9247 311.0090 -62.7090 -33.9596 310405.5979 5.9136 5.1216 PRESSURE: 43089500 110.557 -38.1757 279.196 -38.1757 233.564 -100.706 279.196 -100.706 199.55 GPRESSURE: 43089500 65.3578 37.0236 229.284 -156.53 241.591 1.29164 163.277 -150.971 226.633 PRESSAVG: 43089500 0.474017 -62.883 121.629 -62.883 49.5652 -73.8235 121.629 -73.8235 20.7087 GPRESSAVG: 43089500 -0.467484 -63.13 119.614 -63.3513 51.3578 -74.4292 121.156 -71.889 20.5569 TIMING: 43089500 CPU: 18419, 0.00837824/step Wall: 18419, 0.00837824/step, 16.0827 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43089500 1890.5140 10295.6117 6825.2717 82.7201 -67899.8699 -503.7159 0.0000 0.0000 22153.7769 -27155.6914 313.0662 -49309.4683 -26978.9224 311.0899 181.2239 177.8607 309751.4371 23.5826 23.8157 LDB: ============= START OF LOAD BALANCING ============== 18424.6 LDB: ============== END OF LOAD BALANCING =============== 18424.6 LDB: =============== DONE WITH MIGRATION ================ 18424.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18424.9 LDB: Largest compute 138 load 0.037185 is 12.6% of average load 0.296116 LDB: Average compute 0.010191 is 3.4% of average load 0.296116 LDB: TIME 18424.9 LOAD: AVG 0.296116 MAX 0.323999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18425 LOAD: AVG 0.296116 MAX 0.323999 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18425 LOAD: AVG 0.296116 MAX 0.312122 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18425 LDB: =============== DONE WITH MIGRATION ================ 18425 Info: useSync: 1 useProxySync: 0 PRESSURE: 43090000 -250.233 -43.9534 -276.283 -43.9534 -72.2604 224.573 -276.283 224.573 -413.22 GPRESSURE: 43090000 -195.794 132.034 -38.8886 48.4083 -130.946 179.98 -197.771 327.169 -390.197 PRESSAVG: 43090000 17.7158 -2.90264 92.7421 -2.90264 -5.26867 -28.2408 92.7421 -28.2408 0.171229 GPRESSAVG: 43090000 17.1463 -2.85406 92.3363 -3.65971 -4.73953 -27.9924 91.4757 -26.4699 -0.460113 TIMING: 43090000 CPU: 18423.2, 0.00841693/step Wall: 18423.2, 0.00841693/step, 16.1558 hours remaining, 3839.140625 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: 43090000 1929.1854 10392.7458 6833.8539 74.8462 -67622.8502 -700.5271 0.0000 0.0000 21684.0833 -27408.6627 306.4287 -49092.7460 -27239.7543 310.8929 -245.2379 -238.9789 311248.1362 4.2061 3.9822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43090000 WRITING COORDINATES TO DCD FILE AT STEP 43090000 WRITING COORDINATES TO RESTART FILE AT STEP 43090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43090500 560.844 80.724 -2.32513 80.724 175.47 23.6682 -2.32513 23.6682 -243.759 GPRESSURE: 43090500 450.07 -15.7552 -4.86141 81.8716 183.169 136.449 22.3067 116.055 -158.256 PRESSAVG: 43090500 35.9824 -6.75491 13.2676 -6.75491 -18.2498 -19.5408 13.2676 -19.5408 13.8242 GPRESSAVG: 43090500 37.6596 -5.95193 12.1892 -6.7441 -19.5726 -18.2736 13.9032 -18.5168 14.1934 TIMING: 43090500 CPU: 18427.4, 0.0083767/step Wall: 18427.4, 0.0083767/step, 16.0775 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43090500 1828.5400 10365.8766 6838.5554 79.8394 -67926.0377 -471.7851 0.0000 0.0000 21878.8321 -27406.1793 309.1808 -49285.0115 -27235.1302 309.7413 164.1848 158.3277 310884.1445 10.5189 10.7601 PRESSURE: 43091000 223.897 64.6428 173.924 64.6428 670.822 -26.5228 173.924 -26.5228 136.952 GPRESSURE: 43091000 158.871 135.313 148.093 -84.3331 661.272 -66.4102 70.2493 -226.706 376.054 PRESSAVG: 43091000 54.6115 -28.3137 5.16347 -28.3137 -48.433 -22.4147 5.16347 -22.4147 8.93657 GPRESSAVG: 43091000 55.0981 -28.2146 4.00096 -29.1178 -49.6985 -24.2133 7.28858 -22.5772 11.3908 TIMING: 43091000 CPU: 18431.6, 0.00839298/step Wall: 18431.6, 0.00839298/step, 16.1075 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43091000 1826.6376 10336.6909 6864.1715 87.2801 -67896.0547 -612.3056 0.0000 0.0000 21892.5279 -27501.0523 309.3744 -49393.5802 -27338.7912 310.2581 343.8902 398.7326 309611.2449 5.0383 5.5968 PRESSURE: 43091500 105.025 225.075 -103.114 225.075 11.1198 253.186 -103.114 253.186 -2.55937 GPRESSURE: 43091500 -39.7394 269.935 -102.773 353.922 257.262 395.412 -214.642 193.024 -67.5274 PRESSAVG: 43091500 -3.29457 12.1735 17.1722 12.1735 3.09181 -84.8537 17.1722 -84.8537 -10.7042 GPRESSAVG: 43091500 -4.22694 10.3198 17.0927 11.476 4.71405 -85.2222 16.194 -85.2083 -11.3101 TIMING: 43091500 CPU: 18435.8, 0.00839563/step Wall: 18435.8, 0.00839563/step, 16.1114 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43091500 1841.5737 10292.1616 6826.0127 81.6208 -68001.3387 -553.6158 0.0000 0.0000 21927.3851 -27586.2006 309.8670 -49513.5857 -27422.4800 308.9442 37.8619 49.9985 311500.6874 -3.6357 -3.6077 LDB: ============= START OF LOAD BALANCING ============== 18438 LDB: ============== END OF LOAD BALANCING =============== 18438 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18438.1 LDB: ============= START OF LOAD BALANCING ============== 18438.4 LDB: Largest compute 1910 load 0.039742 is 13.4% of average load 0.297429 LDB: Average compute 0.010234 is 3.4% of average load 0.297429 LDB: TIME 18438.4 LOAD: AVG 0.297429 MAX 0.328347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18438.4 LOAD: AVG 0.297429 MAX 0.328347 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18438.4 LOAD: AVG 0.297429 MAX 0.313316 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18438.4 LDB: =============== DONE WITH MIGRATION ================ 18438.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43092000 364.185 234.778 -132.893 234.778 311.837 -453.7 -132.893 -453.7 381.683 GPRESSURE: 43092000 300.002 294.112 -65.2719 144.491 553.961 -323.807 -104.868 -416.926 287.08 PRESSAVG: 43092000 2.12157 -23.6247 22.311 -23.6247 19.6035 -40.1577 22.311 -40.1577 -4.16606 GPRESSAVG: 43092000 2.36178 -24.8453 23.5732 -23.4574 19.4011 -40.5344 23.4137 -40.9617 -5.74127 TIMING: 43092000 CPU: 18440, 0.00838229/step Wall: 18440, 0.00838229/step, 16.0847 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43092000 1908.0479 10346.3699 6810.3677 79.0800 -68049.4009 -357.5654 0.0000 0.0000 21733.0057 -27530.0952 307.1201 -49263.1008 -27363.5758 309.3195 352.5686 380.3479 310510.3680 5.8530 5.3405 PRESSURE: 43092500 278.925 248.509 74.6654 248.509 227.765 -162.297 74.6654 -162.297 -184.552 GPRESSURE: 43092500 257.584 131.059 38.178 306.493 332.915 -139.403 138.825 -65.9529 -202.906 PRESSAVG: 43092500 -5.61088 3.5871 3.14452 3.5871 63.5256 -33.9404 3.14452 -33.9404 -13.2794 GPRESSAVG: 43092500 -8.16546 5.16697 3.71916 3.7891 65.9335 -33.6796 1.64612 -33.7399 -14.3713 TIMING: 43092500 CPU: 18444.2, 0.00840183/step Wall: 18444.2, 0.00840183/step, 16.121 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43092500 1801.1654 10269.2108 6751.3611 80.7976 -67759.5195 -650.9820 0.0000 0.0000 21840.1070 -27667.8598 308.6336 -49507.9667 -27498.4529 308.2710 107.3794 129.1978 311561.3673 14.8784 14.4656 PRESSURE: 43093000 -447.978 -5.77447 -406.554 -5.77447 -1117.16 364.584 -406.554 364.584 -584.831 GPRESSURE: 43093000 -433.472 77.1682 -361.081 -62.0147 -986.183 394.552 -250.23 404.48 -679.439 PRESSAVG: 43093000 -87.6703 -23.4953 92.6038 -23.4953 70.6261 -31.0118 92.6038 -31.0118 -5.4158 GPRESSAVG: 43093000 -88.3822 -25.0904 94.0181 -21.6616 69.9435 -32.567 91.8909 -30.303 -5.27655 TIMING: 43093000 CPU: 18448.4, 0.00839028/step Wall: 18448.4, 0.00839029/step, 16.0977 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43093000 1920.5042 10349.8248 6801.8025 75.4535 -67521.5398 -801.3309 0.0000 0.0000 21868.9235 -27306.3624 309.0408 -49175.2859 -27139.2674 308.9628 -716.6568 -699.6978 312846.2015 -7.4867 -7.9051 LDB: ============= START OF LOAD BALANCING ============== 18451.5 LDB: ============== END OF LOAD BALANCING =============== 18451.5 LDB: =============== DONE WITH MIGRATION ================ 18451.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18451.8 LDB: Largest compute 2951 load 0.040018 is 13.5% of average load 0.296808 LDB: Average compute 0.010204 is 3.4% of average load 0.296808 LDB: TIME 18451.8 LOAD: AVG 0.296808 MAX 0.321741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18451.8 LOAD: AVG 0.296808 MAX 0.321741 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18451.8 LOAD: AVG 0.296808 MAX 0.313081 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18451.8 LDB: =============== DONE WITH MIGRATION ================ 18451.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43093500 -404.313 232.375 -230.386 232.375 -206.877 -107.071 -230.386 -107.071 -84.832 GPRESSURE: 43093500 -269.059 180.479 -244.199 1.19032 -283.245 -99.722 -339.022 132.387 -152.263 PRESSAVG: 43093500 5.63211 7.93611 -18.8236 7.93611 5.70898 -57.8974 -18.8236 -57.8974 27.114 GPRESSAVG: 43093500 4.51806 10.1515 -18.9287 8.88782 3.14144 -59.4207 -19.0591 -57.6341 29.1294 TIMING: 43093500 CPU: 18452.6, 0.00836808/step Wall: 18452.6, 0.00836808/step, 16.0539 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43093500 1893.0653 10347.5675 6875.4893 76.0489 -67854.8054 -714.2969 0.0000 0.0000 21767.9537 -27608.9776 307.6139 -49376.9313 -27434.3794 309.0524 -232.0074 -234.8558 310581.6751 12.8184 12.2630 PRESSURE: 43094000 -309.678 57.4275 -87.4579 57.4275 20.8478 -153.761 -87.4579 -153.761 413.784 GPRESSURE: 43094000 -394.346 29.4811 -127.275 -85.6086 141.457 -275.814 -38.1484 -178.053 457.122 PRESSAVG: 43094000 -13.58 20.5068 -32.9636 20.5068 42.4034 13.5509 -32.9636 13.5509 1.14 GPRESSAVG: 43094000 -16.1796 20.8335 -33.5208 20.7134 43.6779 13.7804 -34.4624 14.2578 0.593271 TIMING: 43094000 CPU: 18456.8, 0.00838396/step Wall: 18456.8, 0.00838397/step, 16.0832 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43094000 1852.0070 10425.7437 6810.8078 84.5661 -67597.6390 -766.9873 0.0000 0.0000 21935.7259 -27255.7758 309.9848 -49191.5017 -27099.0724 309.9936 41.6510 68.0776 310860.5014 9.9878 9.3639 PRESSURE: 43094500 97.2513 384.664 -61.8262 384.664 286.827 -50.8297 -61.8262 -50.8297 329.39 GPRESSURE: 43094500 140.51 259.566 105.889 172.432 397.648 -1.03313 -84.3863 195.039 294.624 PRESSAVG: 43094500 23.3033 -19.8113 55.3759 -19.8113 11.882 -32.5903 55.3759 -32.5903 -3.90981 GPRESSAVG: 43094500 25.3576 -18.5215 55.1979 -20.9832 12.213 -33.682 53.6134 -33.2943 -5.5683 TIMING: 43094500 CPU: 18461, 0.00834779/step Wall: 18461, 0.00834779/step, 16.0127 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43094500 1839.1575 10392.8609 6856.3324 81.4669 -67872.3940 -510.2715 0.0000 0.0000 21992.1462 -27220.7016 310.7821 -49212.8478 -27060.1894 310.2819 237.8226 277.5941 311320.5539 10.4252 10.6674 LDB: ============= START OF LOAD BALANCING ============== 18464.9 LDB: ============== END OF LOAD BALANCING =============== 18464.9 LDB: =============== DONE WITH MIGRATION ================ 18464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18465.2 LDB: Largest compute 2951 load 0.037476 is 12.7% of average load 0.295979 LDB: Average compute 0.010195 is 3.4% of average load 0.295979 LDB: TIME 18465.2 LOAD: AVG 0.295979 MAX 0.320168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18465.2 LOAD: AVG 0.295979 MAX 0.320168 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18465.2 LOAD: AVG 0.295979 MAX 0.312026 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18465.2 LDB: =============== DONE WITH MIGRATION ================ 18465.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43095000 -250.561 -38.1309 -222.215 -38.1309 -259.541 230.434 -222.215 230.434 -440.068 GPRESSURE: 43095000 -13.6582 -284.865 -381.059 73.6227 -408.715 289.345 4.43941 94.6272 -484.513 PRESSAVG: 43095000 8.23876 -55.2017 28.3544 -55.2017 -36.2391 42.2193 28.3544 42.2193 -24.3854 GPRESSAVG: 43095000 8.25177 -54.3275 29.7342 -54.9234 -36.5818 43.1056 29.4718 40.0268 -25.1072 TIMING: 43095000 CPU: 18465.1, 0.0083884/step Wall: 18465.1, 0.0083884/step, 16.0894 hours remaining, 3839.140625 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: 43095000 1900.7812 10295.8091 6889.7621 94.8787 -67824.2549 -624.8014 0.0000 0.0000 21981.3098 -27286.5155 310.6290 -49267.8253 -27115.7207 311.4174 -316.7235 -302.2952 310617.7413 -17.4619 -17.8124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43095000 WRITING COORDINATES TO DCD FILE AT STEP 43095000 WRITING COORDINATES TO RESTART FILE AT STEP 43095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43095500 -949.686 -33.363 -51.9525 -33.363 305.613 30.6412 -51.9525 30.6412 18.5538 GPRESSURE: 43095500 -740.987 -107.208 -103.687 -67.8858 227.729 33.1955 -186.228 -59.0594 -21.417 PRESSAVG: 43095500 13.9741 -58.3697 54.6195 -58.3697 51.889 -14.6644 54.6195 -14.6644 21.0572 GPRESSAVG: 43095500 15.5657 -58.6599 51.5614 -58.2191 50.0048 -13.6531 53.3593 -13.9247 21.9051 TIMING: 43095500 CPU: 18469.3, 0.00835115/step Wall: 18469.3, 0.00835115/step, 16.0168 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43095500 1882.9172 10267.3800 6815.1380 82.5942 -67806.4655 -647.8510 0.0000 0.0000 22171.4928 -27234.7943 313.3166 -49406.2871 -27051.3964 309.7325 -208.5064 -178.2251 311230.9982 28.9735 29.1585 PRESSURE: 43096000 -562.093 229.695 295.879 229.695 -119.139 317.951 295.879 317.951 -181.654 GPRESSURE: 43096000 -479.356 107.988 379.316 434.636 -133.117 230.315 64.3769 421.989 -229.006 PRESSAVG: 43096000 -37.0978 -16.7732 32.9757 -16.7732 18.8058 15.7871 32.9757 15.7871 -16.477 GPRESSAVG: 43096000 -33.6122 -14.9891 31.2288 -16.2626 20.355 15.6757 33.4192 15.5627 -17.145 TIMING: 43096000 CPU: 18473.5, 0.00837055/step Wall: 18473.5, 0.00837055/step, 16.0529 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43096000 1921.7893 10431.8378 6826.7264 81.1904 -67538.8927 -617.3362 0.0000 0.0000 21887.9477 -27006.7372 309.3096 -48894.6850 -26847.3127 310.8476 -287.6284 -280.4932 312578.2261 -11.5897 -10.1341 LDB: ============= START OF LOAD BALANCING ============== 18478.3 LDB: ============== END OF LOAD BALANCING =============== 18478.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18478.3 LDB: ============= START OF LOAD BALANCING ============== 18478.6 LDB: Largest compute 754 load 0.038790 is 13.1% of average load 0.295773 LDB: Average compute 0.010202 is 3.4% of average load 0.295773 LDB: TIME 18478.6 LOAD: AVG 0.295773 MAX 0.325375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18478.6 LOAD: AVG 0.295773 MAX 0.325375 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18478.6 LOAD: AVG 0.295773 MAX 0.311931 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18478.6 LDB: =============== DONE WITH MIGRATION ================ 18478.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43096500 -259.546 350.583 306.498 350.583 -419.576 -61.88 306.498 -61.88 581.128 GPRESSURE: 43096500 -191.173 378.277 261.541 226.307 -355.973 6.18119 204.522 -87.2399 492.574 PRESSAVG: 43096500 -37.1049 21.5567 105.908 21.5567 55.2055 -25.2728 105.908 -25.2728 -12.0976 GPRESSAVG: 43096500 -34.6775 23.5436 105.828 20.2718 54.6401 -23.1301 104.225 -24.545 -11.9224 TIMING: 43096500 CPU: 18477.7, 0.00840083/step Wall: 18477.7, 0.00840083/step, 16.1098 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43096500 1844.2681 10393.3746 6803.4156 84.4773 -67695.7421 -581.0470 0.0000 0.0000 21954.4829 -27196.7706 310.2499 -49151.2535 -27027.7865 311.4076 -32.6647 -18.1907 311662.6881 2.0010 2.6801 PRESSURE: 43097000 -61.7084 -233.705 302.665 -233.705 -25.1284 74.5017 302.665 74.5017 -260.947 GPRESSURE: 43097000 -176.473 -250.747 135.595 -158.056 103.495 41.8476 295.147 17.3328 -257.451 PRESSAVG: 43097000 -10.7137 -1.7929 -36.2419 -1.7929 1.48729 -5.13132 -36.2419 -5.13132 15.5378 GPRESSAVG: 43097000 -9.52644 -2.73705 -36.0207 -0.736727 2.69134 -2.30402 -35.4823 -5.56235 15.9681 TIMING: 43097000 CPU: 18481.9, 0.00833454/step Wall: 18481.9, 0.00833454/step, 15.9815 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43097000 1872.0996 10443.3598 6825.5538 86.2408 -67726.3163 -732.0139 0.0000 0.0000 22018.2977 -27212.7785 311.1517 -49231.0762 -27046.6736 311.2243 -115.9281 -110.1431 310581.5397 2.1038 3.0443 PRESSURE: 43097500 -471.667 8.05488 49.1605 8.05488 -282.03 -273.155 49.1605 -273.155 -159.369 GPRESSURE: 43097500 -446.459 12.7016 -35.5294 -227.476 -232.025 -321.113 -116.05 -325.347 -80.9025 PRESSAVG: 43097500 8.18546 -54.5601 -23.0896 -54.5601 46.0519 28.4976 -23.0896 28.4976 7.28617 GPRESSAVG: 43097500 8.07131 -54.9933 -25.9118 -54.4412 45.3378 27.7049 -25.1777 28.2183 7.62915 TIMING: 43097500 CPU: 18486, 0.00831671/step Wall: 18486, 0.00831671/step, 15.9461 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43097500 1912.0852 10380.3085 6854.9318 89.9371 -67809.8565 -532.7237 0.0000 0.0000 21845.4929 -27259.8248 308.7097 -49105.3177 -27086.3347 310.4278 -304.3554 -253.1288 310487.7607 20.5079 20.3461 LDB: ============= START OF LOAD BALANCING ============== 18491.6 LDB: ============== END OF LOAD BALANCING =============== 18491.6 LDB: =============== DONE WITH MIGRATION ================ 18491.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18491.9 LDB: Largest compute 754 load 0.038430 is 13.0% of average load 0.296341 LDB: Average compute 0.010185 is 3.4% of average load 0.296341 LDB: TIME 18491.9 LOAD: AVG 0.296341 MAX 0.322189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18491.9 LOAD: AVG 0.296341 MAX 0.322189 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18491.9 LOAD: AVG 0.296341 MAX 0.312234 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18491.9 LDB: =============== DONE WITH MIGRATION ================ 18491.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43098000 36.9151 -307.361 -144.869 -307.361 -230.266 444.606 -144.869 444.606 -48.8521 GPRESSURE: 43098000 -56.5456 -260.204 -248.735 -38.9238 -141.528 325.638 40.1259 373.793 18.2109 PRESSAVG: 43098000 7.79324 2.43718 -30.154 2.43718 48.9338 -7.75246 -30.154 -7.75246 -8.41087 GPRESSAVG: 43098000 7.07547 1.98626 -29.379 2.17974 47.7107 -6.67154 -29.3715 -8.65855 -7.78536 TIMING: 43098000 CPU: 18490.2, 0.00833669/step Wall: 18490.2, 0.00833669/step, 15.9833 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43098000 1903.8514 10419.6398 6902.8527 76.3673 -67775.6286 -520.9545 0.0000 0.0000 21896.6608 -27097.2112 309.4328 -48993.8720 -26927.3643 311.5810 -80.7342 -59.9543 311042.7506 16.1054 15.6669 PRESSURE: 43098500 298.353 -28.9832 -121.446 -28.9832 200.106 -25.0252 -121.446 -25.0252 195.578 GPRESSURE: 43098500 266.38 142.07 -131.471 -132.605 232.213 28.1952 -242.519 -26.1853 257.523 PRESSAVG: 43098500 32.5992 -3.01539 27.4808 -3.01539 -38.5211 -46.6355 27.4808 -46.6355 10.9859 GPRESSAVG: 43098500 32.2254 -2.84192 27.6931 -3.18581 -40.3301 -46.2246 27.5839 -45.6178 11.1636 TIMING: 43098500 CPU: 18494.4, 0.0083467/step Wall: 18494.4, 0.0083467/step, 16.0013 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43098500 1868.6981 10303.0615 6890.5651 86.4785 -67860.3500 -457.1384 0.0000 0.0000 21794.4036 -27374.2817 307.9877 -49168.6853 -27202.4259 311.3303 231.3454 252.0389 310192.0283 1.6880 1.0196 PRESSURE: 43099000 -158.724 -32.7115 -148.52 -32.7115 -189.425 363.335 -148.52 363.335 473.577 GPRESSURE: 43099000 -138.509 2.85593 -102.631 -42.5129 -240.767 320.305 -198.341 343.595 556.689 PRESSAVG: 43099000 -9.42502 -26.7126 14.0559 -26.7126 14.7672 -18.5369 14.0559 -18.5369 6.27844 GPRESSAVG: 43099000 -10.6286 -27.3807 15.3266 -27.0953 15.8623 -18.9899 16.9286 -19.4896 5.2967 TIMING: 43099000 CPU: 18498.6, 0.00837154/step Wall: 18498.6, 0.00837154/step, 16.0478 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43099000 1850.0972 10332.4186 6807.6228 86.9384 -67422.6063 -675.4616 0.0000 0.0000 21885.3292 -27135.6616 309.2726 -49020.9908 -26962.2599 310.3610 41.8094 59.1380 312708.0665 3.8736 3.5101 PRESSURE: 43099500 -551.858 -106.879 26.7302 -106.879 -176.548 -43.804 26.7302 -43.804 -100.869 GPRESSURE: 43099500 -530.938 -277.841 -203.031 20.5841 -129.548 -6.04975 245.609 -151.8 -143.981 PRESSAVG: 43099500 -36.4379 -5.94063 47.3311 -5.94063 34.1709 27.862 47.3311 27.862 -6.3829 GPRESSAVG: 43099500 -37.1085 -5.22382 47.2909 -4.03413 33.9328 29.1225 45.8061 27.2655 -5.90041 TIMING: 43099500 CPU: 18502.8, 0.00838893/step Wall: 18502.8, 0.00838893/step, 16.0799 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43099500 1883.0526 10443.5279 6822.0726 73.6526 -67774.7999 -615.1956 0.0000 0.0000 21962.0418 -27205.6480 310.3567 -49167.6898 -27030.9917 309.9102 -276.4248 -268.1555 311724.6915 -2.8833 -3.0254 LDB: ============= START OF LOAD BALANCING ============== 18505 LDB: ============== END OF LOAD BALANCING =============== 18505 LDB: =============== DONE WITH MIGRATION ================ 18505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18505.3 LDB: Largest compute 138 load 0.040695 is 13.7% of average load 0.296892 LDB: Average compute 0.010171 is 3.4% of average load 0.296892 LDB: TIME 18505.3 LOAD: AVG 0.296892 MAX 0.318254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18505.3 LOAD: AVG 0.296892 MAX 0.318254 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18505.3 LOAD: AVG 0.296892 MAX 0.312878 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18505.3 LDB: =============== DONE WITH MIGRATION ================ 18505.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43100000 WRITING COORDINATES TO RESTART FILE AT STEP 43100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100000 -243.922 -41.8373 69.3091 -41.8373 -373.745 -316.249 69.3091 -316.249 -690.277 GPRESSURE: 43100000 -209.566 -40.7268 -49.8726 48.8963 -337.631 -301.141 14.1733 -226.863 -766.995 PRESSAVG: 43100000 32.4888 -25.6889 18.3148 -25.6889 -47.1433 -53.1494 18.3148 -53.1494 8.05238 GPRESSAVG: 43100000 31.9241 -25.102 16.1564 -23.8463 -47.4512 -52.6462 20.1984 -51.8887 7.36778 TIMING: 43100000 CPU: 18506.9, 0.00838694/step Wall: 18506.9, 0.00838694/step, 16.075 hours remaining, 3839.140625 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: 43100000 1911.3057 10176.0950 6779.3142 74.4948 -67648.9578 -689.8387 0.0000 0.0000 22075.6449 -27321.9419 311.9621 -49397.5868 -27151.7056 309.6417 -435.9813 -438.0638 311923.5463 -2.2007 -2.7198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43100000 PRESSURE: 43100500 488.913 -301.192 -113.372 -301.192 65.6743 63.0083 -113.372 63.0083 -101.217 GPRESSURE: 43100500 640.665 -170.84 61.7177 -333.741 -130.867 159.61 -121.521 130.344 -50.7718 PRESSAVG: 43100500 26.5009 -43.8815 -20.266 -43.8815 -18.581 23.2771 -20.266 23.2771 -2.54727 GPRESSAVG: 43100500 24.6042 -42.6959 -17.9784 -42.481 -16.3949 24.0224 -20.5554 23.1241 -3.42408 TIMING: 43100500 CPU: 18511.1, 0.00836476/step Wall: 18511.1, 0.00836476/step, 16.0313 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43100500 1935.5320 10408.4278 6804.0763 81.8627 -67578.2815 -802.3410 0.0000 0.0000 21936.8723 -27213.8514 310.0010 -49150.7237 -27044.0013 309.9426 151.1234 153.0085 312476.5466 1.7909 1.5951 PRESSURE: 43101000 -322.73 -244.157 -176.094 -244.157 51.5167 30.0867 -176.094 30.0867 102.862 GPRESSURE: 43101000 -104.254 -293.492 -143.656 -194.828 -26.7902 218.253 -17.5947 124.127 -42.4061 PRESSAVG: 43101000 -21.861 -34.2584 -29.4526 -34.2584 38.1054 8.77156 -29.4526 8.77156 -33.0053 GPRESSAVG: 43101000 -21.3781 -35.1035 -30.8773 -36.6076 39.7316 10.3694 -28.8734 6.82395 -33.5585 TIMING: 43101000 CPU: 18515.3, 0.00836043/step Wall: 18515.3, 0.00836043/step, 16.0218 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43101000 1875.3019 10435.1225 6791.6589 82.9365 -67621.7908 -622.6952 0.0000 0.0000 22062.3095 -26997.1568 311.7736 -49059.4663 -26822.6758 310.6184 -56.1170 -57.8167 312390.9373 -5.5870 -5.0683 LDB: ============= START OF LOAD BALANCING ============== 18518.4 LDB: ============== END OF LOAD BALANCING =============== 18518.4 LDB: =============== DONE WITH MIGRATION ================ 18518.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18518.7 LDB: Largest compute 3189 load 0.037069 is 12.5% of average load 0.296589 LDB: Average compute 0.010222 is 3.4% of average load 0.296589 LDB: TIME 18518.7 LOAD: AVG 0.296589 MAX 0.320277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18518.7 LOAD: AVG 0.296589 MAX 0.320277 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18518.7 LOAD: AVG 0.296589 MAX 0.312562 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18518.7 LDB: =============== DONE WITH MIGRATION ================ 18518.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43101500 -175.384 -111.818 -244.828 -111.818 -300.334 107.036 -244.828 107.036 -386.041 GPRESSURE: 43101500 -98.8374 -107.667 -230.38 -269.863 -340.429 155.43 -69.6258 119.718 -347.992 PRESSAVG: 43101500 -62.9295 -22.2911 -13.4485 -22.2911 43.0341 4.87077 -13.4485 4.87077 7.49446 GPRESSAVG: 43101500 -63.7904 -22.7275 -14.3168 -20.9008 43.2094 4.92976 -14.2582 6.00359 6.53382 TIMING: 43101500 CPU: 18519.5, 0.0083309/step Wall: 18519.5, 0.0083309/step, 15.9641 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43101500 1857.7665 10396.0010 6790.3105 78.4447 -67667.7198 -626.5029 0.0000 0.0000 21777.2750 -27394.4249 307.7457 -49171.6999 -27226.1331 310.9197 -287.2528 -262.4193 313143.7619 -4.1336 -4.6824 PRESSURE: 43102000 -954.444 -293.77 -310.232 -293.77 20.9446 -16.8313 -310.232 -16.8313 -850.248 GPRESSURE: 43102000 -823.992 -173.345 -227.253 -257.806 -11.0171 -6.46171 -124.676 -33.2558 -824.752 PRESSAVG: 43102000 -45.1331 -9.34143 -3.44342 -9.34143 -50.3946 22.2298 -3.44342 22.2298 20.6439 GPRESSAVG: 43102000 -43.5417 -9.66613 -3.23482 -9.74872 -51.2009 22.4785 -2.22021 20.421 20.4679 TIMING: 43102000 CPU: 18523.6, 0.00833512/step Wall: 18523.6, 0.00833512/step, 15.971 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43102000 1923.5510 10324.5417 6792.1684 87.3614 -67675.2053 -703.2969 0.0000 0.0000 22006.1120 -27244.7679 310.9795 -49250.8798 -27066.7369 309.1443 -594.5826 -553.2535 312961.0625 -24.9613 -24.7582 PRESSURE: 43102500 -629.198 -251.068 307.302 -251.068 149.972 52.531 307.302 52.531 -253.012 GPRESSURE: 43102500 -582.958 -84.519 352.663 -378.331 210.14 -79.0876 63.0428 -14.2543 -299.779 PRESSAVG: 43102500 -89.5857 -24.3138 -11.3195 -24.3138 71.4872 56.0633 -11.3195 56.0633 -0.5543 GPRESSAVG: 43102500 -90.8732 -23.573 -12.4301 -23.6138 73.91 55.4325 -12.5834 59.6315 -1.85899 TIMING: 43102500 CPU: 18527.8, 0.00837161/step Wall: 18527.8, 0.00837161/step, 16.0398 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43102500 1895.8484 10314.1175 6834.4851 77.7709 -67802.4409 -618.5417 0.0000 0.0000 21974.5046 -27324.2560 310.5328 -49298.7606 -27140.5858 310.1814 -244.0792 -224.1989 310830.0089 -6.2176 -6.2741 LDB: ============= START OF LOAD BALANCING ============== 18531.7 LDB: ============== END OF LOAD BALANCING =============== 18531.7 LDB: =============== DONE WITH MIGRATION ================ 18531.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18532.1 LDB: Largest compute 2951 load 0.038278 is 12.9% of average load 0.295987 LDB: Average compute 0.010191 is 3.4% of average load 0.295987 LDB: TIME 18532.1 LOAD: AVG 0.295987 MAX 0.317205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18532.1 LOAD: AVG 0.295987 MAX 0.317205 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18532.1 LOAD: AVG 0.295987 MAX 0.312002 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18532.1 LDB: =============== DONE WITH MIGRATION ================ 18532.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43103000 -19.1405 -71.8094 -109.43 -71.8094 -281.509 175.752 -109.43 175.752 -638.456 GPRESSURE: 43103000 11.0763 -192.726 -64.9831 -157.478 -219.64 134.674 53.6672 396.301 -662.342 PRESSAVG: 43103000 -67.4362 -86.0302 10.3992 -86.0302 83.574 2.10652 10.3992 2.10652 17.1772 GPRESSAVG: 43103000 -68.9546 -86.5385 11.1203 -85.2519 84.8428 4.57748 10.988 1.66714 16.8029 TIMING: 43103000 CPU: 18532, 0.0083581/step Wall: 18532, 0.0083581/step, 16.0127 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43103000 1877.8400 10360.0167 6805.5789 70.7774 -68074.8141 -501.4587 0.0000 0.0000 21944.0674 -27517.9923 310.1027 -49462.0598 -27337.9919 308.9315 -313.0351 -290.3022 310691.5806 11.1050 10.8970 PRESSURE: 43103500 -231.58 236.661 65.7671 236.661 -124.88 -50.6052 65.7671 -50.6052 760.969 GPRESSURE: 43103500 -176.245 324.07 83.3755 89.2771 20.0434 18.2002 147.957 141.968 630.609 PRESSAVG: 43103500 -43.0421 -15.9213 -12.8852 -15.9213 32.2498 35.9757 -12.8852 35.9757 -17.1006 GPRESSAVG: 43103500 -42.8406 -16.1061 -13.2672 -15.4356 31.781 36.399 -10.5307 35.1244 -15.8649 TIMING: 43103500 CPU: 18536.2, 0.00831297/step Wall: 18536.2, 0.00831298/step, 15.9251 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43103500 1833.9336 10337.9633 6753.3443 73.9709 -67648.7370 -649.7750 0.0000 0.0000 21856.2692 -27443.0306 308.8620 -49299.2999 -27290.1642 308.1951 134.8361 158.1359 312200.8521 -9.2976 -8.9748 PRESSURE: 43104000 405.941 103.722 30.8887 103.722 292.574 284.582 30.8887 284.582 148.895 GPRESSURE: 43104000 341.513 170.678 110.005 118.537 284.3 304.945 -25.5292 118.805 272.883 PRESSAVG: 43104000 -78.2208 -69.1201 -48.1028 -69.1201 15.3898 33.7721 -48.1028 33.7721 -10.6246 GPRESSAVG: 43104000 -76.2968 -68.162 -48.1038 -70.8955 14.104 33.3614 -47.9533 32.7275 -9.88846 TIMING: 43104000 CPU: 18540.3, 0.00834728/step Wall: 18540.3, 0.00834728/step, 15.9897 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43104000 1906.3526 10278.9554 6831.6767 78.7736 -68000.1913 -520.4612 0.0000 0.0000 21888.6669 -27536.2273 309.3198 -49424.8941 -27367.0682 308.8340 282.4698 299.5650 311810.8802 -24.4852 -24.0271 LDB: ============= START OF LOAD BALANCING ============== 18545.1 LDB: ============== END OF LOAD BALANCING =============== 18545.1 LDB: =============== DONE WITH MIGRATION ================ 18545.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18545.4 LDB: Largest compute 127 load 0.038518 is 13.0% of average load 0.296344 LDB: Average compute 0.010191 is 3.4% of average load 0.296344 LDB: TIME 18545.4 LOAD: AVG 0.296344 MAX 0.324525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18545.4 LOAD: AVG 0.296344 MAX 0.324525 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18545.4 LOAD: AVG 0.296344 MAX 0.312324 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18545.4 LDB: =============== DONE WITH MIGRATION ================ 18545.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43104500 -88.2683 -261.32 51.625 -261.32 479.909 155.434 51.625 155.434 640.26 GPRESSURE: 43104500 -39.1139 -422.042 31.3486 -80.1876 567.029 207.984 107.769 154.964 507.705 PRESSAVG: 43104500 -89.939 -33.0333 -47.0801 -33.0333 99.2803 -22.3094 -47.0801 -22.3094 1.52547 GPRESSAVG: 43104500 -92.9176 -36.3799 -46.6386 -32.6813 99.2147 -21.495 -49.6299 -21.4203 0.739862 TIMING: 43104500 CPU: 18544.5, 0.00838349/step Wall: 18544.5, 0.00838349/step, 16.0579 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43104500 1851.3333 10384.4448 6841.4772 82.0799 -67688.8283 -565.6990 0.0000 0.0000 21888.5449 -27206.6471 309.3181 -49095.1920 -27038.8391 309.5215 343.9670 345.2067 311359.9004 3.6223 2.3457 WRITING COORDINATES TO DCD FILE AT STEP 43105000 WRITING COORDINATES TO RESTART FILE AT STEP 43105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43105000 135.924 -194.295 -74.4132 -194.295 -236.711 180.575 -74.4132 180.575 -159.967 GPRESSURE: 43105000 150.203 -80.8541 -36.2937 -367.669 -41.7118 144.71 -215.863 239.995 -284.232 PRESSAVG: 43105000 -74.0695 13.9373 -64.4906 13.9373 43.4894 31.9493 -64.4906 31.9493 5.25791 GPRESSAVG: 43105000 -72.4796 14.2025 -62.9555 14.8127 45.0176 31.7712 -65.476 32.1759 4.57726 TIMING: 43105000 CPU: 18548.7, 0.0083487/step Wall: 18548.7, 0.0083487/step, 15.9901 hours remaining, 3839.140625 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: 43105000 1831.8451 10393.4115 6881.9790 86.8778 -67729.2408 -555.0689 0.0000 0.0000 21980.4173 -27109.7791 310.6164 -49090.1964 -26936.3569 310.2606 -86.9178 -58.5805 311224.9153 -8.4407 -7.6282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43105000 PRESSURE: 43105500 -958.647 351.934 138.985 351.934 11.071 201.396 138.985 201.396 246.133 GPRESSURE: 43105500 -843.11 198.414 120.822 246.706 112.034 296.293 350.665 198.568 97.0711 PRESSAVG: 43105500 11.5207 14.1243 62.8904 14.1243 -38.9128 -47.1412 62.8904 -47.1412 -34.4547 GPRESSAVG: 43105500 10.6237 15.1809 63.575 14.0896 -39.4864 -46.4815 62.9808 -48.4876 -31.5401 TIMING: 43105500 CPU: 18552.9, 0.0084034/step Wall: 18552.9, 0.0084034/step, 16.0937 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43105500 1863.3995 10435.1781 6817.7509 83.0644 -67904.9582 -535.7964 0.0000 0.0000 22015.2418 -27226.1199 311.1085 -49241.3617 -27053.5370 310.9507 -233.8144 -211.3348 312212.4488 -20.6156 -20.1343 LDB: ============= START OF LOAD BALANCING ============== 18558.5 LDB: ============== END OF LOAD BALANCING =============== 18558.5 LDB: =============== DONE WITH MIGRATION ================ 18558.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18558.8 LDB: Largest compute 132 load 0.038635 is 13.0% of average load 0.297347 LDB: Average compute 0.010229 is 3.4% of average load 0.297347 LDB: TIME 18558.8 LOAD: AVG 0.297347 MAX 0.321267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18558.8 LOAD: AVG 0.297347 MAX 0.321267 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18558.8 LOAD: AVG 0.297347 MAX 0.313603 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18558.8 LDB: =============== DONE WITH MIGRATION ================ 18558.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43106000 -788.277 56.1743 33.7925 56.1743 45.8895 -347.578 33.7925 -347.578 -260.061 GPRESSURE: 43106000 -602.397 -70.5572 -27.2025 -27.1289 55.3133 -366.956 185.085 -218.468 -333.049 PRESSAVG: 43106000 -40.2025 14.9482 -53.0971 14.9482 43.6997 -30.7657 -53.0971 -30.7657 10.0913 GPRESSAVG: 43106000 -38.9473 13.2081 -54.519 15.5981 43.4932 -29.9892 -50.645 -30.508 11.1649 TIMING: 43106000 CPU: 18557.1, 0.00839703/step Wall: 18557.1, 0.00839703/step, 16.0803 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43106000 1878.9164 10213.2529 6864.8599 84.5375 -67624.3919 -769.2388 0.0000 0.0000 22062.2608 -27289.8032 311.7729 -49352.0640 -27110.6096 310.4719 -334.1496 -293.3776 311320.1492 4.5295 5.2369 PRESSURE: 43106500 -502.458 -201.588 -114.207 -201.588 -7.23494 -1.27326 -114.207 -1.27326 266.083 GPRESSURE: 43106500 -267.407 -156.944 -173.486 -138.21 -33.9264 37.9799 -59.8034 39.5726 120.381 PRESSAVG: 43106500 -28.5414 -67.3634 -53.8813 -67.3634 49.1354 -0.704872 -53.8813 -0.704872 -4.53762 GPRESSAVG: 43106500 -29.0641 -66.6814 -53.704 -66.9531 49.1135 0.428308 -54.4981 0.520066 -2.74984 TIMING: 43106500 CPU: 18561.3, 0.0084247/step Wall: 18561.3, 0.0084247/step, 16.1321 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43106500 1911.3329 10272.4064 6863.1008 82.3873 -67855.9007 -517.9782 0.0000 0.0000 21999.7742 -27244.8772 310.8899 -49244.6514 -27063.4747 310.3944 -81.2032 -60.3172 310300.2331 5.3521 5.7665 PRESSURE: 43107000 -16.5418 -436.939 -117.815 -436.939 552.741 -39.8361 -117.815 -39.8361 -304.072 GPRESSURE: 43107000 164.273 -383.078 -104.084 -291.191 452.457 125.635 -155.823 -54.7721 -363.482 PRESSAVG: 43107000 -89.3573 -6.64184 -13.7605 -6.64184 70.9384 39.903 -13.7605 39.903 -22.0267 GPRESSAVG: 43107000 -89.1372 -8.70067 -14.6146 -6.46559 69.3489 39.3635 -11.599 38.4537 -21.4121 TIMING: 43107000 CPU: 18565.5, 0.00845523/step Wall: 18565.5, 0.00845523/step, 16.1894 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43107000 1844.8833 10279.9965 6823.0188 82.3490 -67620.1095 -679.4253 0.0000 0.0000 21720.4060 -27548.8812 306.9420 -49269.2872 -27376.7049 309.3713 77.3757 84.4158 310856.3310 -13.4818 -13.7335 PRESSURE: 43107500 -388.769 350.973 -49.2412 350.973 -26.3541 19.2003 -49.2412 19.2003 71.5444 GPRESSURE: 43107500 -370.211 294.516 -120.079 298.23 -69.9205 -6.96409 -15.1829 -23.7256 69.2715 PRESSAVG: 43107500 -65.1045 -23.9019 4.99461 -23.9019 50.2981 -51.7586 4.99461 -51.7586 -7.61982 GPRESSAVG: 43107500 -65.7575 -23.1865 6.06101 -24.1282 49.7252 -51.1928 4.36799 -51.9407 -8.82579 TIMING: 43107500 CPU: 18569.8, 0.00842505/step Wall: 18569.8, 0.00842505/step, 16.1305 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43107500 1790.4260 10312.1559 6872.9306 82.5350 -67875.9215 -526.0007 0.0000 0.0000 21676.9727 -27666.9020 306.3282 -49343.8747 -27506.1862 307.8783 -114.5262 -123.6199 311924.9229 -7.4754 -8.2860 LDB: ============= START OF LOAD BALANCING ============== 18572 LDB: ============== END OF LOAD BALANCING =============== 18572 LDB: =============== DONE WITH MIGRATION ================ 18572 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18572.3 LDB: Largest compute 754 load 0.038855 is 13.1% of average load 0.296071 LDB: Average compute 0.010180 is 3.4% of average load 0.296071 LDB: TIME 18572.3 LOAD: AVG 0.296071 MAX 0.317463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18572.3 LOAD: AVG 0.296071 MAX 0.317463 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18572.3 LOAD: AVG 0.296071 MAX 0.312232 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18572.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18572.3 PRESSURE: 43108000 15.8179 115.386 -168.974 115.386 202.335 67.6696 -168.974 67.6696 -373.988 GPRESSURE: 43108000 88.1121 195.224 -146.433 84.6626 76.076 168.733 17.3834 20.8244 -259.049 PRESSAVG: 43108000 -43.9918 43.4879 14.3059 43.4879 69.9836 -51.4133 14.3059 -51.4133 -14.4719 GPRESSAVG: 43108000 -42.316 45.9703 14.3929 44.8584 71.6316 -51.8854 12.8771 -51.6725 -14.5266 TIMING: 43108000 CPU: 18574, 0.00843552/step Wall: 18574, 0.00843552/step, 16.1493 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43108000 1865.1828 10291.9478 6803.2945 89.7068 -67881.1899 -480.9376 0.0000 0.0000 21834.4230 -27477.5726 308.5533 -49311.9956 -27309.9922 308.6683 -51.9452 -31.6204 311744.2007 3.8400 4.9297 PRESSURE: 43108500 -383.594 -179.24 295.537 -179.24 -113.143 -69.7538 295.537 -69.7538 -257.949 GPRESSURE: 43108500 -370.558 -267.86 450.761 -59.7117 -48.2283 136.08 124.399 -122.258 -302.003 PRESSAVG: 43108500 -43.0183 -5.1856 11.265 -5.1856 97.6264 -25.6702 11.265 -25.6702 -9.50076 GPRESSAVG: 43108500 -45.5093 -5.69041 11.8934 -4.54962 100.271 -24.8311 11.1638 -26.2486 -8.53618 TIMING: 43108500 CPU: 18578.2, 0.00844107/step Wall: 18578.2, 0.00844107/step, 16.1588 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43108500 1945.2462 10348.5451 6875.6083 85.3827 -67911.4818 -678.2734 0.0000 0.0000 22048.6044 -27286.3684 311.5800 -49334.9728 -27120.4019 308.9243 -251.5619 -240.2631 310567.2666 15.0358 15.4087 PRESSURE: 43109000 55.5743 -200.338 -139.596 -200.338 316.966 -127.854 -139.596 -127.854 1074.71 GPRESSURE: 43109000 125.953 -275.335 -17.9035 -153.401 317.546 -194.026 -83.666 -97.1946 1043.34 PRESSAVG: 43109000 -58.8106 -55.8348 -22.7038 -55.8348 52.1601 14.6003 -22.7038 14.6003 2.46957 GPRESSAVG: 43109000 -58.2093 -57.0043 -23.4832 -56.3468 50.8602 15.5722 -19.0019 16.3958 3.8677 TIMING: 43109000 CPU: 18582.4, 0.00838236/step Wall: 18582.4, 0.00838236/step, 16.0452 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43109000 1865.0723 10231.0590 6916.7244 93.5485 -67921.1451 -446.7611 0.0000 0.0000 22183.7021 -27077.7998 313.4891 -49261.5019 -26906.4751 310.5436 482.4170 495.6116 312325.6878 -1.3937 -1.1605 LDB: ============= START OF LOAD BALANCING ============== 18585.5 LDB: ============== END OF LOAD BALANCING =============== 18585.5 LDB: =============== DONE WITH MIGRATION ================ 18585.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18585.8 LDB: Largest compute 754 load 0.036892 is 12.5% of average load 0.295592 LDB: Average compute 0.010174 is 3.4% of average load 0.295592 LDB: TIME 18585.8 LOAD: AVG 0.295592 MAX 0.3235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18585.8 LOAD: AVG 0.295592 MAX 0.3235 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18585.8 LOAD: AVG 0.295592 MAX 0.311651 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18585.8 LDB: =============== DONE WITH MIGRATION ================ 18585.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43109500 235.913 -488.039 -67.0136 -488.039 365.761 -298.64 -67.0136 -298.64 446.842 GPRESSURE: 43109500 254.718 -283.37 -74.7766 -445.733 434.891 -347.026 9.04198 -284.605 428.408 PRESSAVG: 43109500 -31.3352 -36.822 -27.937 -36.822 18.3829 -79.5451 -27.937 -79.5451 30.8747 GPRESSAVG: 43109500 -31.0267 -36.4802 -26.8736 -37.6373 19.9042 -80.2005 -29.7187 -76.7836 30.6144 TIMING: 43109500 CPU: 18586.6, 0.00844704/step Wall: 18586.6, 0.00844704/step, 16.1679 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43109500 1838.0826 10466.8502 6848.0874 71.4368 -67748.5536 -656.0265 0.0000 0.0000 21884.7760 -27295.3472 309.2648 -49180.1232 -27125.3888 310.8603 349.5054 372.6726 311545.1056 5.9741 6.4973 WRITING COORDINATES TO DCD FILE AT STEP 43110000 WRITING COORDINATES TO RESTART FILE AT STEP 43110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43110000 -720.594 -285.739 -246.011 -285.739 164.903 -126.594 -246.011 -126.594 195.783 GPRESSURE: 43110000 -536.162 -305.15 -213.094 -238.043 227.508 -55.5974 -175.362 -150.777 47.5956 PRESSAVG: 43110000 -77.9067 -35.2114 20.9224 -35.2114 57.2737 -109.491 20.9224 -109.491 2.02693 GPRESSAVG: 43110000 -79.1304 -36.4519 20.6243 -33.3905 56.5883 -108.751 22.2534 -109.053 0.845025 TIMING: 43110000 CPU: 18590.8, 0.00845871/step Wall: 18590.8, 0.00845871/step, 16.189 hours remaining, 3839.140625 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: 43110000 1917.2368 10344.7751 6797.9544 70.0899 -67970.0716 -399.2727 0.0000 0.0000 21863.2081 -27376.0800 308.9600 -49239.2881 -27202.5343 310.1351 -119.9692 -87.0194 311521.9192 -6.2020 -7.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43110000 PRESSURE: 43110500 69.5086 -16.8284 -401.699 -16.8284 -326.276 62.9457 -401.699 62.9457 -664.571 GPRESSURE: 43110500 173.837 -34.4997 -490.883 -18.7496 -357.23 17.283 -58.7472 172.675 -689.687 PRESSAVG: 43110500 -73.234 -42.2267 5.35763 -42.2267 46.5143 -21.9931 5.35763 -21.9931 -7.01493 GPRESSAVG: 43110500 -73.6577 -40.9596 6.27763 -41.7549 48.4791 -20.4515 4.81713 -22.5888 -7.11624 TIMING: 43110500 CPU: 18595.2, 0.00867002/step Wall: 18595.2, 0.00867002/step, 16.5923 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43110500 1874.9939 10227.5689 6872.6446 85.0155 -67842.1366 -613.4137 0.0000 0.0000 21898.5001 -27496.8272 309.4588 -49395.3274 -27318.4834 309.2616 -307.1129 -291.0268 311957.1926 -11.2449 -10.7649 LDB: ============= START OF LOAD BALANCING ============== 18599.1 LDB: ============== END OF LOAD BALANCING =============== 18599.1 LDB: =============== DONE WITH MIGRATION ================ 18599.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18599.4 LDB: Largest compute 127 load 0.038259 is 12.9% of average load 0.296408 LDB: Average compute 0.010177 is 3.4% of average load 0.296408 LDB: TIME 18599.4 LOAD: AVG 0.296408 MAX 0.32183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18599.4 LOAD: AVG 0.296408 MAX 0.32183 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18599.4 LOAD: AVG 0.296408 MAX 0.311421 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18599.4 LDB: =============== DONE WITH MIGRATION ================ 18599.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43111000 -337.625 79.4311 -199.778 79.4311 -222.559 -3.57586 -199.778 -3.57586 9.36581 GPRESSURE: 43111000 -378.936 -97.8921 -196.082 149.117 -42.4874 -147.521 -267.255 154.698 -55.3742 PRESSAVG: 43111000 -91.3196 -61.9104 -12.9757 -61.9104 68.7374 -32.8985 -12.9757 -32.8985 -18.6492 GPRESSAVG: 43111000 -92.0358 -62.731 -13.3995 -60.602 67.5158 -33.5543 -13.2482 -29.9839 -16.8962 TIMING: 43111000 CPU: 18599.4, 0.00842193/step Wall: 18599.4, 0.00842193/step, 16.1163 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43111000 1910.8537 10293.8849 6811.2074 84.3814 -67911.7047 -585.0807 0.0000 0.0000 22041.2295 -27355.2284 311.4757 -49396.4579 -27187.1656 309.7684 -183.6059 -158.9326 311442.5298 -13.7438 -13.8054 PRESSURE: 43111500 197.026 88.9245 -59.4158 88.9245 475.116 345.188 -59.4158 345.188 153.933 GPRESSURE: 43111500 332.23 56.8753 -199.649 92.0302 415.045 375.862 36.6925 320.029 94.618 PRESSAVG: 43111500 -154.812 -49.5179 -8.88467 -49.5179 85.546 -10.861 -8.88467 -10.861 19.3747 GPRESSAVG: 43111500 -153.238 -50.4934 -8.67715 -48.9989 85.5082 -8.38276 -10.4782 -11.1782 19.0614 TIMING: 43111500 CPU: 18603.6, 0.00836848/step Wall: 18603.6, 0.00836848/step, 16.0129 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43111500 1839.6890 10207.2904 6787.1942 88.2302 -67809.3170 -519.0209 0.0000 0.0000 21861.0285 -27544.9056 308.9292 -49405.9341 -27364.1323 309.0314 275.3584 280.6308 311966.5213 -16.6303 -16.2230 PRESSURE: 43112000 -106.213 122.696 173.799 122.696 -132.061 174.801 173.799 174.801 -40.6033 GPRESSURE: 43112000 -116.868 152.398 -40.9115 113.704 -74.5749 36.8357 43.2473 212.331 -102.875 PRESSAVG: 43112000 -85.5901 -25.9692 22.4902 -25.9692 132.345 -47.1945 22.4902 -47.1945 7.9475 GPRESSAVG: 43112000 -83.708 -24.7094 22.9474 -24.5715 132.793 -47.331 23.7625 -47.3707 7.4657 TIMING: 43112000 CPU: 18607.8, 0.00836671/step Wall: 18607.8, 0.00836671/step, 16.0083 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43112000 1841.4308 10302.6176 6768.1238 79.4586 -67739.1730 -636.2853 0.0000 0.0000 21982.6155 -27401.2119 310.6474 -49383.8274 -27234.7683 308.9425 -92.9592 -98.1058 311387.8923 18.2341 18.8501 LDB: ============= START OF LOAD BALANCING ============== 18612.5 LDB: ============== END OF LOAD BALANCING =============== 18612.5 LDB: =============== DONE WITH MIGRATION ================ 18612.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18612.8 LDB: Largest compute 128 load 0.039235 is 13.2% of average load 0.297932 LDB: Average compute 0.010240 is 3.4% of average load 0.297932 LDB: TIME 18612.8 LOAD: AVG 0.297932 MAX 0.327623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18612.8 LOAD: AVG 0.297932 MAX 0.327623 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18612.8 LOAD: AVG 0.297932 MAX 0.313687 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18612.8 LDB: =============== DONE WITH MIGRATION ================ 18612.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43112500 -304.278 54.2216 104.65 54.2216 -191.704 214.913 104.65 214.913 -582.788 GPRESSURE: 43112500 -245.183 24.2666 36.6895 -100.534 -158.863 306.212 427.857 321.541 -506.852 PRESSAVG: 43112500 -32.2708 -23.3154 0.445659 -23.3154 64.3824 -4.67469 0.445659 -4.67469 19.7251 GPRESSAVG: 43112500 -34.1297 -26.1979 1.0498 -22.435 64.8858 -5.06029 0.605498 -2.04525 20.748 TIMING: 43112500 CPU: 18611.9, 0.00838772/step Wall: 18611.9, 0.00838772/step, 16.0473 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43112500 1911.5027 10272.1708 6794.0268 73.0251 -67852.8597 -653.7541 0.0000 0.0000 22102.6729 -27353.2155 312.3440 -49455.8884 -27175.5430 309.7352 -359.5898 -303.6325 309982.9155 17.2789 17.1680 PRESSURE: 43113000 154.128 24.8641 -459.901 24.8641 301.051 -19.5003 -459.901 -19.5003 556.128 GPRESSURE: 43113000 196.82 -138.944 -571.054 187.168 319.602 154.456 -439.817 -99.8638 507.52 PRESSAVG: 43113000 -62.0412 -3.30571 -33.4098 -3.30571 29.4343 24.3959 -33.4098 24.3959 1.21795 GPRESSAVG: 43113000 -61.0681 -3.26281 -31.3371 -3.43121 30.2039 25.9575 -34.4743 23.1286 2.02816 TIMING: 43113000 CPU: 18616.1, 0.00834825/step Wall: 18616.1, 0.00834825/step, 15.9707 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43113000 1905.7783 10277.0555 6841.4170 72.0119 -68414.0822 -221.0771 0.0000 0.0000 22098.1370 -27440.7596 312.2799 -49538.8966 -27268.3410 310.2867 337.1021 341.3139 309663.4045 -10.4630 -9.6120 PRESSURE: 43113500 -839.878 57.5939 -418.175 57.5939 -170.025 25.4063 -418.175 25.4063 -521.871 GPRESSURE: 43113500 -648.527 37.0997 -383.187 66.7548 -209.75 -36.7734 -413.624 -154.998 -584.496 PRESSAVG: 43113500 -73.5074 -45.1593 -22.5034 -45.1593 47.2852 32.624 -22.5034 32.624 -2.56312 GPRESSAVG: 43113500 -74.2655 -43.071 -21.8182 -44.5441 47.4686 29.6375 -22.6302 34.5685 -1.75065 TIMING: 43113500 CPU: 18620.3, 0.00839368/step Wall: 18620.3, 0.00839368/step, 16.0564 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43113500 1895.1877 10381.7487 6860.7559 83.1463 -67595.5269 -733.4921 0.0000 0.0000 21791.5803 -27316.6000 307.9478 -49108.1802 -27146.0850 308.6984 -510.5912 -480.9242 310771.3723 -9.5951 -9.5159 LDB: ============= START OF LOAD BALANCING ============== 18625.9 LDB: ============== END OF LOAD BALANCING =============== 18625.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18625.9 LDB: ============= START OF LOAD BALANCING ============== 18626.2 LDB: Largest compute 754 load 0.040798 is 13.8% of average load 0.296702 LDB: Average compute 0.010184 is 3.4% of average load 0.296702 LDB: TIME 18626.2 LOAD: AVG 0.296702 MAX 0.325152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18626.2 LOAD: AVG 0.296702 MAX 0.325152 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18626.2 LOAD: AVG 0.296702 MAX 0.31285 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18626.2 LDB: =============== DONE WITH MIGRATION ================ 18626.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43114000 -551.072 -29.941 117.165 -29.941 -84.5359 -67.1083 117.165 -67.1083 277.404 GPRESSURE: 43114000 -487.307 -118.195 160.01 -71.0121 -61.8612 -92.1767 137.676 -153.594 194.89 PRESSAVG: 43114000 -88.1393 3.78558 -58.4423 3.78558 110.277 41.8669 -58.4423 41.8669 19.125 GPRESSAVG: 43114000 -87.5845 4.90758 -59.7414 1.59971 109.593 43.3161 -57.8858 40.4071 20.6291 TIMING: 43114000 CPU: 18624.5, 0.00837352/step Wall: 18624.5, 0.00837352/step, 16.0167 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43114000 1910.8068 10406.3979 6832.1859 86.8210 -67668.6424 -712.6717 0.0000 0.0000 21930.7393 -27214.3632 309.9144 -49145.1025 -27047.5409 309.7663 -119.4014 -118.0928 312224.8671 13.7541 14.2126 PRESSURE: 43114500 -260.418 1.43224 -56.3629 1.43224 -61.2559 99.353 -56.3629 99.353 189.244 GPRESSURE: 43114500 -152.137 -50.4322 -92.5993 -1.05712 -130.176 -14.553 -16.1113 62.2615 132.458 PRESSAVG: 43114500 -33.9244 24.1561 -53.8982 24.1561 11.554 49.7695 -53.8982 49.7695 -18.8006 GPRESSAVG: 43114500 -33.0701 25.8138 -52.247 26.0514 10.5153 48.0607 -53.54 49.9631 -21.1222 TIMING: 43114500 CPU: 18628.7, 0.00840928/step Wall: 18628.7, 0.00840928/step, 16.0839 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43114500 1802.4457 10299.1578 6812.6328 95.5258 -67968.8638 -469.0642 0.0000 0.0000 21976.3900 -27451.7760 310.5595 -49428.1660 -27277.3785 309.8958 -44.1432 -49.9516 310859.0645 -13.7237 -14.5590 PRESSURE: 43115000 -697.011 -179.592 242.396 -179.592 -252.798 -107.184 242.396 -107.184 -314.191 GPRESSURE: 43115000 -755.756 -135.545 154.321 130.555 -160.887 -204.067 159.996 -302.983 -282.121 PRESSAVG: 43115000 -121.445 -11.3278 -6.23208 -11.3278 22.984 77.306 -6.23208 77.306 9.0602 GPRESSAVG: 43115000 -121.126 -8.41047 -7.58894 -12.567 22.4405 76.0597 -6.72931 79.1252 8.10606 TIMING: 43115000 CPU: 18632.9, 0.00847718/step Wall: 18632.9, 0.00847718/step, 16.2126 hours remaining, 3839.140625 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: 43115000 1843.2558 10332.0305 6878.4015 79.6029 -67826.9369 -624.3167 0.0000 0.0000 21929.9612 -27388.0016 309.9034 -49317.9629 -27210.9897 309.8062 -421.3334 -399.5881 311366.0912 -29.8003 -30.1931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43115000 WRITING COORDINATES TO DCD FILE AT STEP 43115000 WRITING COORDINATES TO RESTART FILE AT STEP 43115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43115500 -248.211 -302.226 -42.0323 -302.226 186.345 148.597 -42.0323 148.597 230.046 GPRESSURE: 43115500 -62.3731 8.75891 -211.544 -297.63 152.89 262.636 66.4716 179.513 193.103 PRESSAVG: 43115500 -165.182 -20.4253 -11.4953 -20.4253 70.0821 -20.6805 -11.4953 -20.6805 8.7074 GPRESSAVG: 43115500 -164.401 -21.6671 -11.2466 -21.2164 72.4378 -19.7807 -10.9879 -20.9603 8.30291 TIMING: 43115500 CPU: 18637.2, 0.00855433/step Wall: 18637.2, 0.00855433/step, 16.359 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43115500 1917.2751 10440.0696 6776.1731 93.8722 -67918.5029 -656.9387 0.0000 0.0000 21923.5289 -27424.5227 309.8125 -49348.0516 -27248.8180 309.4482 56.0599 94.5400 311285.9604 -28.7975 -27.8867 LDB: ============= START OF LOAD BALANCING ============== 18639.5 LDB: ============== END OF LOAD BALANCING =============== 18639.5 LDB: =============== DONE WITH MIGRATION ================ 18639.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18639.8 LDB: Largest compute 754 load 0.037895 is 12.8% of average load 0.296156 LDB: Average compute 0.010184 is 3.4% of average load 0.296156 LDB: TIME 18639.8 LOAD: AVG 0.296156 MAX 0.317068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18639.8 LOAD: AVG 0.296156 MAX 0.317068 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18639.8 LOAD: AVG 0.296156 MAX 0.312099 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18639.8 LDB: =============== DONE WITH MIGRATION ================ 18639.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43116000 -311.439 -38.9177 114.991 -38.9177 652.426 6.70628 114.991 6.70628 592.586 GPRESSURE: 43116000 -420.615 -129.359 147.555 -112.073 730.153 -10.4754 114.062 -1.84525 621.825 PRESSAVG: 43116000 -69.7829 15.0868 8.08105 15.0868 90.0783 45.3445 8.08105 45.3445 5.38728 GPRESSAVG: 43116000 -70.3415 14.1225 7.37045 16.7995 90.0407 46.4375 4.64133 47.7009 5.25965 TIMING: 43116000 CPU: 18641.5, 0.00850804/step Wall: 18641.5, 0.00850804/step, 16.2693 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43116000 1836.0395 10187.1129 6795.4643 82.3954 -67968.1061 -494.4557 0.0000 0.0000 22057.8559 -27503.6939 311.7107 -49561.5497 -27316.4069 309.3917 311.1914 310.4543 311477.5629 8.5609 8.3196 PRESSURE: 43116500 -598.642 53.3433 -89.2941 53.3433 -118.097 117.985 -89.2941 117.985 385.994 GPRESSURE: 43116500 -392.597 72.1305 40.4265 -61.9599 -229.114 175.785 -46.8395 183.705 318.379 PRESSAVG: 43116500 32.5621 9.50216 47.1838 9.50216 2.12877 56.0701 47.1838 56.0701 -22.375 GPRESSAVG: 43116500 33.6112 8.67278 47.2298 8.64582 0.560521 56.4725 47.6632 55.0762 -24.1282 TIMING: 43116500 CPU: 18645.7, 0.00849514/step Wall: 18645.7, 0.00849514/step, 16.2434 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43116500 1889.7715 10357.4727 6875.3043 82.4575 -67705.5746 -645.7492 0.0000 0.0000 21816.2128 -27330.1049 308.2959 -49146.3177 -27159.0461 309.6847 -110.2484 -101.1106 312044.7969 4.1053 3.3479 PRESSURE: 43117000 92.2408 -454.04 -83.4001 -454.04 19.152 -75.1406 -83.4001 -75.1406 -483.201 GPRESSURE: 43117000 214.487 -227.188 -92.3009 -354.011 21.4447 -161.133 12.6635 14.8905 -468.315 PRESSAVG: 43117000 1.63574 15.6652 -11.1499 15.6652 29.0749 34.2295 -11.1499 34.2295 1.29852 GPRESSAVG: 43117000 1.4495 16.6978 -12.8819 15.004 29.2733 33.9839 -10.7683 35.8781 1.38367 TIMING: 43117000 CPU: 18650, 0.00850639/step Wall: 18650, 0.00850639/step, 16.2637 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43117000 1904.3408 10233.5806 6833.8607 87.8433 -68046.2417 -544.8027 0.0000 0.0000 21812.9519 -27718.4671 308.2498 -49531.4191 -27552.3363 308.6492 -123.9360 -77.4613 310283.1183 10.6697 10.7022 LDB: ============= START OF LOAD BALANCING ============== 18653.1 LDB: ============== END OF LOAD BALANCING =============== 18653.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18653.1 LDB: ============= START OF LOAD BALANCING ============== 18653.4 LDB: Largest compute 2954 load 0.039155 is 13.2% of average load 0.297679 LDB: Average compute 0.010225 is 3.4% of average load 0.297679 LDB: TIME 18653.4 LOAD: AVG 0.297679 MAX 0.326144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18653.4 LOAD: AVG 0.297679 MAX 0.326144 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18653.4 LOAD: AVG 0.297679 MAX 0.313938 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18653.4 LDB: =============== DONE WITH MIGRATION ================ 18653.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43117500 477.578 71.5801 142.923 71.5801 -278.151 -147.422 142.923 -147.422 -398.729 GPRESSURE: 43117500 432.038 169.887 190.447 -32.115 -385.822 -147.288 301.158 67.6049 -214.318 PRESSAVG: 43117500 12.9127 3.39069 -4.32861 3.39069 -34.1457 28.5843 -4.32861 28.5843 27.6565 GPRESSAVG: 43117500 13.3182 6.03989 -4.55789 4.83785 -33.7566 29.2516 -7.26728 29.2282 27.359 TIMING: 43117500 CPU: 18654.2, 0.00853205/step Wall: 18654.2, 0.00853205/step, 16.3116 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43117500 1844.5774 10349.7347 6888.4450 81.3461 -68002.9826 -574.5753 0.0000 0.0000 21963.0146 -27450.4402 310.3704 -49413.4548 -27277.0675 308.9654 -66.4338 -56.0340 311030.3217 2.1412 2.3069 PRESSURE: 43118000 -476.852 -119.03 235.881 -119.03 670.34 -52.3826 235.881 -52.3826 928.695 GPRESSURE: 43118000 -271.19 -79.6856 196.159 -192.205 445.855 28.3256 103.214 -79.8619 976.28 PRESSAVG: 43118000 -47.7259 3.41167 4.60223 3.41167 28.7755 79.9151 4.60223 79.9151 -3.58899 GPRESSAVG: 43118000 -48.4131 2.59043 4.16971 3.20852 28.0835 78.9847 3.15712 79.4389 -3.58894 TIMING: 43118000 CPU: 18658.4, 0.00839697/step Wall: 18658.4, 0.00839697/step, 16.0522 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43118000 1826.8837 10335.3845 6822.4450 86.5444 -67715.9214 -582.3644 0.0000 0.0000 22001.1945 -27225.8338 310.9100 -49227.0283 -27048.7719 310.0134 374.0612 383.6483 311299.2606 -7.5131 -7.9728 PRESSURE: 43118500 -76.1515 -334.744 350.001 -334.744 66.0069 -163.437 350.001 -163.437 41.1922 GPRESSURE: 43118500 72.6308 -328.31 396.923 -244.254 105.818 -89.7816 384 35.0722 -43.2022 PRESSAVG: 43118500 24.8113 -34.6748 -0.886032 -34.6748 48.2021 -36.6209 -0.886032 -36.6209 -0.253805 GPRESSAVG: 43118500 25.7649 -32.5754 -2.33528 -36.9883 48.6439 -35.7115 0.85786 -36.6942 0.218443 TIMING: 43118500 CPU: 18662.6, 0.00836241/step Wall: 18662.6, 0.00836241/step, 15.985 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43118500 1837.4963 10425.2900 6850.6289 84.7982 -67739.9532 -603.9763 0.0000 0.0000 21888.2066 -27257.5096 309.3133 -49145.7162 -27082.3635 310.2986 10.3492 45.0821 310618.4947 24.2532 24.8758 LDB: ============= START OF LOAD BALANCING ============== 18666.6 LDB: ============== END OF LOAD BALANCING =============== 18666.6 LDB: =============== DONE WITH MIGRATION ================ 18666.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18666.9 LDB: Largest compute 754 load 0.037568 is 12.7% of average load 0.296965 LDB: Average compute 0.010203 is 3.4% of average load 0.296965 LDB: TIME 18666.9 LOAD: AVG 0.296965 MAX 0.318976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18666.9 LOAD: AVG 0.296965 MAX 0.318976 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18666.9 LOAD: AVG 0.296965 MAX 0.312778 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18666.9 LDB: =============== DONE WITH MIGRATION ================ 18666.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43119000 -429.663 247.352 160.166 247.352 -365.917 44.9083 160.166 44.9083 -191.306 GPRESSURE: 43119000 -395.683 42.1755 327.951 254.896 -309.021 182.751 -89.5987 153.944 -207.645 PRESSAVG: 43119000 -16.5431 2.708 -59.3116 2.708 23.9432 -31.0866 -59.3116 -31.0866 43.0234 GPRESSAVG: 43119000 -16.7633 -0.851071 -58.3115 3.12404 24.8402 -31.1895 -58.9512 -32.5785 41.7421 TIMING: 43119000 CPU: 18666.8, 0.00843522/step Wall: 18666.8, 0.00843522/step, 16.123 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43119000 1864.1630 10261.1310 6810.0065 76.6637 -67407.7859 -690.1504 0.0000 0.0000 21801.7801 -27284.1920 308.0920 -49085.9721 -27111.7282 309.1537 -328.9618 -304.1163 312091.8409 16.8079 16.6063 PRESSURE: 43119500 -192.683 174.16 25.8363 174.16 -180.993 -258.362 25.8363 -258.362 214.128 GPRESSURE: 43119500 -97.4821 164.998 -176.123 27.2248 -207.141 -315.459 27.7045 -42.5038 226.73 PRESSAVG: 43119500 -47.9924 10.3529 -9.00853 10.3529 73.8645 -17.6947 -9.00853 -17.6947 -7.738 GPRESSAVG: 43119500 -48.0063 9.55425 -10.7866 10.1456 72.2156 -16.6911 -6.72366 -17.325 -6.39755 TIMING: 43119500 CPU: 18671, 0.00836989/step Wall: 18671, 0.00836989/step, 15.9969 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43119500 1867.8844 10384.7836 6791.9392 96.9325 -67800.6370 -370.7998 0.0000 0.0000 22128.4394 -26901.4577 312.7082 -49029.8972 -26726.9022 311.2519 -53.1827 -25.9642 312888.3915 6.0447 5.9372 WRITING COORDINATES TO DCD FILE AT STEP 43120000 WRITING COORDINATES TO RESTART FILE AT STEP 43120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43120000 357.567 -30.5858 -531.938 -30.5858 -31.6295 297.078 -531.938 297.078 -228.413 GPRESSURE: 43120000 475.622 -216.42 -460.334 -0.0220867 -80.2392 125.164 -385.705 338.309 -259.629 PRESSAVG: 43120000 9.67295 -57.9704 -46.0035 -57.9704 9.21638 26.6443 -46.0035 26.6443 1.43717 GPRESSAVG: 43120000 10.5194 -60.8778 -43.7851 -56.0057 8.32037 28.151 -47.2199 25.6065 1.25852 TIMING: 43120000 CPU: 18675.2, 0.00835882/step Wall: 18675.2, 0.00835882/step, 15.9746 hours remaining, 3839.140625 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: 43120000 1848.5548 10414.2341 6893.1741 82.4825 -67786.2928 -525.3921 0.0000 0.0000 22092.5780 -26980.6614 312.2014 -49073.2394 -26806.8432 311.5560 32.5083 45.2514 311045.8166 6.7755 6.6994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43120000 LDB: ============= START OF LOAD BALANCING ============== 18680 LDB: ============== END OF LOAD BALANCING =============== 18680 LDB: =============== DONE WITH MIGRATION ================ 18680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18680.3 LDB: Largest compute 130 load 0.038508 is 13.0% of average load 0.295137 LDB: Average compute 0.010172 is 3.4% of average load 0.295137 LDB: TIME 18680.3 LOAD: AVG 0.295137 MAX 0.319025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18680.3 LOAD: AVG 0.295137 MAX 0.319025 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18680.3 LOAD: AVG 0.295137 MAX 0.310648 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18680.3 LDB: =============== DONE WITH MIGRATION ================ 18680.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43120500 436.517 -107.386 -147.814 -107.386 556.437 106.156 -147.814 106.156 -40.02 GPRESSURE: 43120500 377.905 -172.047 -179.137 -251.85 653.057 241.778 -256.785 253.476 -12.2823 PRESSAVG: 43120500 20.3741 -25.8628 -25.9725 -25.8628 -29.0304 38.2787 -25.9725 38.2787 24.7407 GPRESSAVG: 43120500 20.0481 -25.7613 -27.7667 -26.2636 -28.8302 37.7594 -24.2516 37.1902 24.8978 TIMING: 43120500 CPU: 18679.4, 0.00842206/step Wall: 18679.4, 0.00842206/step, 16.0943 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43120500 1827.5652 10498.9938 6862.6663 84.1442 -67760.1028 -552.7502 0.0000 0.0000 22132.7091 -26906.7744 312.7685 -49039.4835 -26733.5184 312.1501 317.6445 339.5599 311801.6184 5.3615 5.3719 PRESSURE: 43121000 -125.218 -32.9659 171.555 -32.9659 -823.538 16.1065 171.555 16.1065 206.028 GPRESSURE: 43121000 -143.379 -114.558 66.3239 31.9032 -582.192 17.8152 285.026 -223.143 62.6408 PRESSAVG: 43121000 -22.5614 3.65724 -47.551 3.65724 -8.58873 52.8496 -47.551 52.8496 6.40592 GPRESSAVG: 43121000 -23.3269 4.98286 -47.9727 2.12558 -8.66104 52.1459 -45.8454 53.7135 6.3271 TIMING: 43121000 CPU: 18683.6, 0.00840898/step Wall: 18683.6, 0.00840898/step, 16.0682 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43121000 1906.3537 10349.8092 6837.1521 81.8622 -67494.3256 -561.0699 0.0000 0.0000 21876.4330 -27003.7854 309.1469 -48880.2183 -26839.8673 311.0577 -247.5759 -220.9766 312619.1779 -8.2481 -8.5536 PRESSURE: 43121500 -583.258 -146.116 33.3615 -146.116 -265.08 -151.338 33.3615 -151.338 664.615 GPRESSURE: 43121500 -403.322 -174.635 108.493 8.98585 -409.43 18.7188 82.8005 -199.149 685.198 PRESSAVG: 43121500 3.34248 -9.91358 6.51732 -9.91358 -24.0349 2.94984 6.51732 2.94984 23.0129 GPRESSAVG: 43121500 2.74705 -10.9772 6.64499 -9.92557 -23.7923 3.84948 7.82547 5.77608 24.4072 TIMING: 43121500 CPU: 18687.8, 0.00837331/step Wall: 18687.8, 0.00837331/step, 15.9988 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43121500 1824.8319 10363.5898 6823.8598 89.5358 -67682.3488 -655.0275 0.0000 0.0000 21871.3977 -27364.1612 309.0758 -49235.5589 -27195.6780 309.8342 -61.2410 -42.5181 311311.0536 0.7735 1.1207 LDB: ============= START OF LOAD BALANCING ============== 18693.4 LDB: ============== END OF LOAD BALANCING =============== 18693.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18693.4 LDB: ============= START OF LOAD BALANCING ============== 18693.7 LDB: Largest compute 2936 load 0.038508 is 13.0% of average load 0.296399 LDB: Average compute 0.010176 is 3.4% of average load 0.296399 LDB: TIME 18693.7 LOAD: AVG 0.296399 MAX 0.315176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18693.7 LOAD: AVG 0.296399 MAX 0.315176 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18693.7 LOAD: AVG 0.296399 MAX 0.312599 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18693.7 LDB: =============== DONE WITH MIGRATION ================ 18693.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43122000 166.581 -78.6168 -275.543 -78.6168 -72.4407 490.737 -275.543 490.737 -652.678 GPRESSURE: 43122000 244.014 -236.633 -159.685 -87.1072 -151.311 272.952 -498.05 463.964 -571.439 PRESSAVG: 43122000 -72.9241 37.5473 -38.922 37.5473 12.0663 -14.7029 -38.922 -14.7029 -12.2921 GPRESSAVG: 43122000 -74.0752 38.9258 -37.6853 36.3014 10.4785 -16.5531 -40.0426 -14.746 -12.1347 TIMING: 43122000 CPU: 18692, 0.00834157/step Wall: 18692, 0.00834157/step, 15.937 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43122000 1880.6752 10283.1972 6808.3789 91.6648 -67886.2305 -435.3487 0.0000 0.0000 21697.3987 -27560.2643 306.6169 -49257.6630 -27391.0341 308.5271 -186.1790 -159.5788 311779.1345 -24.3833 -25.2438 PRESSURE: 43122500 -282.492 213.522 -132.683 213.522 87.0268 -159.933 -132.683 -159.933 -191.335 GPRESSURE: 43122500 -196.054 38.4748 -256.822 106.952 -6.16199 -273.456 -218.255 -176.341 -104.319 PRESSAVG: 43122500 15.4751 28.7308 1.8823 28.7308 49.3461 25.456 1.8823 25.456 -12.4169 GPRESSAVG: 43122500 15.1843 26.1504 2.90248 29.1032 49.1978 24.7122 2.28816 24.9609 -12.581 TIMING: 43122500 CPU: 18696.2, 0.00845169/step Wall: 18696.2, 0.00845168/step, 16.1462 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43122500 1875.4302 10285.2479 6809.8801 77.4456 -67881.7731 -583.9689 0.0000 0.0000 21970.6600 -27447.0783 310.4785 -49417.7383 -27280.3860 309.0701 -128.9333 -102.1781 310674.8149 17.4681 17.2670 PRESSURE: 43123000 -229.938 139.44 -348.512 139.44 -254.147 -210.41 -348.512 -210.41 258.001 GPRESSURE: 43123000 -169.261 196.702 -296.748 70.9231 -295.708 76.931 -397.254 -77.1383 243.231 PRESSAVG: 43123000 124.522 -31.4835 -28.0571 -31.4835 -79.0645 26.6179 -28.0571 26.6179 -0.887767 GPRESSAVG: 43123000 123.55 -30.5157 -28.1785 -34.7222 -78.693 27.4171 -27.8303 27.1021 -0.0579599 TIMING: 43123000 CPU: 18700.4, 0.00844765/step Wall: 18700.4, 0.00844766/step, 16.1374 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43123000 1873.9427 10282.7431 6830.1015 81.9858 -67709.6822 -628.3295 0.0000 0.0000 22016.7680 -27252.4707 311.1301 -49269.2386 -27082.4743 309.6761 -75.3612 -73.9124 312064.2522 14.8565 14.9331 PRESSURE: 43123500 25.5166 257.982 -88.3843 257.982 -144.768 30.4099 -88.3843 30.4099 -682.26 GPRESSURE: 43123500 -128.825 282.018 -221.912 94.1879 22.2325 41.6276 -140.577 155.644 -663.384 PRESSAVG: 43123500 -33.3716 2.61303 -58.5997 2.61303 -35.5874 -5.84901 -58.5997 -5.84901 -7.43822 GPRESSAVG: 43123500 -32.2608 3.60266 -57.8351 1.25467 -34.91 -7.55254 -59.1969 -5.12729 -7.93223 TIMING: 43123500 CPU: 18704.6, 0.0084258/step Wall: 18704.6, 0.0084258/step, 16.0944 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43123500 1920.8943 10362.1697 6879.4914 80.7254 -67436.5476 -663.5938 0.0000 0.0000 21993.1149 -26863.7457 310.7958 -48856.8606 -26690.5785 312.0692 -267.1705 -256.6591 312361.8226 -25.4657 -25.0343 LDB: ============= START OF LOAD BALANCING ============== 18706.9 LDB: ============== END OF LOAD BALANCING =============== 18706.9 LDB: =============== DONE WITH MIGRATION ================ 18706.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18707.2 LDB: Largest compute 1844 load 0.037241 is 12.6% of average load 0.296425 LDB: Average compute 0.010182 is 3.4% of average load 0.296425 LDB: TIME 18707.2 LOAD: AVG 0.296425 MAX 0.324778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18707.2 LOAD: AVG 0.296425 MAX 0.324778 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18707.2 LOAD: AVG 0.296425 MAX 0.312644 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18707.2 LDB: =============== DONE WITH MIGRATION ================ 18707.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43124000 -162.239 3.70696 -516.252 3.70696 213.79 -290.264 -516.252 -290.264 -17.0687 GPRESSURE: 43124000 -84.3423 -3.18024 -503.749 -16.148 199.909 -252.213 -533.003 -230.878 85.7103 PRESSAVG: 43124000 -74.3817 -54.4943 -59.2036 -54.4943 21.8793 48.9625 -59.2036 48.9625 33.4475 GPRESSAVG: 43124000 -74.2282 -55.6941 -62.3423 -52.942 22.4509 50.5988 -60.1286 47.1402 33.6031 TIMING: 43124000 CPU: 18708.8, 0.00840074/step Wall: 18708.8, 0.00840074/step, 16.0454 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43124000 1880.0146 10370.2017 6823.5192 66.6334 -67679.3869 -553.6947 0.0000 0.0000 22096.9504 -26995.7623 312.2632 -49092.7127 -26823.6922 311.6005 11.4942 67.0924 313038.8946 -6.3516 -6.0581 PRESSURE: 43124500 312.939 -153.614 -192.674 -153.614 344.413 64.4283 -192.674 64.4283 107.344 GPRESSURE: 43124500 153.348 -27.4862 -173.861 -106.264 395.146 48.3172 -344.835 3.61145 289.52 PRESSAVG: 43124500 -118.335 -32.3115 -66.7105 -32.3115 82.6066 27.4397 -66.7105 27.4397 -13.4859 GPRESSAVG: 43124500 -119.907 -29.4365 -64.691 -33.2857 80.0548 27.0967 -67.7884 26.0575 -12.2224 TIMING: 43124500 CPU: 18713, 0.00838532/step Wall: 18713, 0.00838532/step, 16.0148 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43124500 1835.5053 10353.6381 6820.0187 74.2414 -67660.0394 -615.0128 0.0000 0.0000 21946.4176 -27245.2311 310.1359 -49191.6487 -27077.7153 310.8368 254.8984 279.3383 312311.2989 -16.4047 -17.3582 WRITING COORDINATES TO DCD FILE AT STEP 43125000 WRITING COORDINATES TO RESTART FILE AT STEP 43125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43125000 -432.525 128.892 24.7039 128.892 143.271 151.357 24.7039 151.357 259.44 GPRESSURE: 43125000 -280.729 76.8128 0.704125 160.993 29.3469 123.97 122.534 -64.4938 199.843 PRESSAVG: 43125000 -51.4778 4.81903 -17.6871 4.81903 79.7456 0.171206 -17.6871 0.171206 -20.0682 GPRESSAVG: 43125000 -50.6347 5.68018 -17.188 6.51995 80.4496 -2.17214 -18.0812 2.24173 -20.6088 TIMING: 43125000 CPU: 18717.2, 0.00837586/step Wall: 18717.2, 0.00837586/step, 15.9956 hours remaining, 3839.140625 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: 43125000 1896.1059 10421.4063 6876.1917 83.0269 -67710.4174 -634.9387 0.0000 0.0000 21891.0338 -27177.5915 309.3533 -49068.6252 -27008.7769 310.6233 -9.9380 -17.1798 311884.7542 2.7332 3.0687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43125000 LDB: ============= START OF LOAD BALANCING ============== 18720.3 LDB: ============== END OF LOAD BALANCING =============== 18720.3 LDB: =============== DONE WITH MIGRATION ================ 18720.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18720.6 LDB: Largest compute 138 load 0.039138 is 13.2% of average load 0.297201 LDB: Average compute 0.010203 is 3.4% of average load 0.297201 LDB: TIME 18720.6 LOAD: AVG 0.297201 MAX 0.317871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18720.6 LOAD: AVG 0.297201 MAX 0.317871 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18720.6 LOAD: AVG 0.297201 MAX 0.313255 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18720.6 LDB: =============== DONE WITH MIGRATION ================ 18720.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43125500 -208.322 -262.987 -239.362 -262.987 -10.1694 -1.1254 -239.362 -1.1254 136.457 GPRESSURE: 43125500 -35.9605 -282.711 -154.849 -120 -121.678 88.6023 -287.746 28.5479 132.907 PRESSAVG: 43125500 -71.5399 -12.1624 17.554 -12.1624 60.7589 4.19177 17.554 4.19177 -45.7566 GPRESSAVG: 43125500 -72.0666 -12.8631 16.7356 -12.7322 64.9651 3.9517 21.3348 5.87322 -45.7827 TIMING: 43125500 CPU: 18721.4, 0.00843371/step Wall: 18721.4, 0.00843371/step, 16.1049 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43125500 1870.1314 10427.6463 6849.7482 74.2564 -67718.0522 -651.3780 0.0000 0.0000 21973.6602 -27173.9878 310.5209 -49147.6480 -26991.9718 311.4064 -27.3448 -8.2439 312771.5558 -18.8459 -17.6281 PRESSURE: 43126000 4.56733 283.073 -43.262 283.073 754.302 108.971 -43.262 108.971 400.005 GPRESSURE: 43126000 130.446 153.714 -26.9376 145.846 573.677 -8.44337 26.1621 265.109 536.016 PRESSAVG: 43126000 -64.5535 -25.5763 -1.31425 -25.5763 31.5405 -18.1842 -1.31425 -18.1842 23.3278 GPRESSAVG: 43126000 -63.7326 -26.0303 -2.30207 -28.1253 32.408 -18.5855 -0.182969 -18.9341 24.4313 TIMING: 43126000 CPU: 18725.7, 0.00842811/step Wall: 18725.7, 0.00842811/step, 16.093 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43126000 1872.2811 10369.0447 6897.6328 82.8033 -67846.8279 -522.1616 0.0000 0.0000 22017.9786 -27129.2490 311.1472 -49147.2275 -26948.3079 310.4603 386.2915 413.3799 310151.9194 -3.2284 -2.2978 PRESSURE: 43126500 206.104 -304.363 97.5194 -304.363 143.04 229.18 97.5194 229.18 324.306 GPRESSURE: 43126500 98.8884 -224.647 -23.5393 -263.922 203.814 259.764 205.317 294.305 403.737 PRESSAVG: 43126500 -12.5115 -3.67812 34.2322 -3.67812 24.1356 3.12664 34.2322 3.12664 10.7718 GPRESSAVG: 43126500 -12.4035 -3.66408 34.6494 -2.46983 24.5692 3.64468 34.4199 2.8522 11.4134 TIMING: 43126500 CPU: 18729.8, 0.00833413/step Wall: 18729.8, 0.00833413/step, 15.9124 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43126500 1849.0818 10381.2125 6854.0247 89.9903 -67751.3652 -555.0457 0.0000 0.0000 21971.9154 -27160.1862 310.4962 -49132.1016 -26991.9492 311.5497 224.4833 235.4797 311341.9718 7.4653 7.8597 LDB: ============= START OF LOAD BALANCING ============== 18733.7 LDB: ============== END OF LOAD BALANCING =============== 18733.7 LDB: =============== DONE WITH MIGRATION ================ 18733.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18734 LDB: Largest compute 754 load 0.038776 is 13.1% of average load 0.296520 LDB: Average compute 0.010182 is 3.4% of average load 0.296520 LDB: TIME 18734.1 LOAD: AVG 0.29652 MAX 0.316683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18734.1 LOAD: AVG 0.29652 MAX 0.316683 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18734.1 LOAD: AVG 0.29652 MAX 0.312437 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18734.1 LDB: =============== DONE WITH MIGRATION ================ 18734.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43127000 592.14 -354.731 95.7971 -354.731 -257.153 -48.1617 95.7971 -48.1617 103.06 GPRESSURE: 43127000 513.322 -419.51 203.39 -301.721 -220.476 -65.5948 69.0882 139.249 244.915 PRESSAVG: 43127000 -64.7864 21.0969 -13.7081 21.0969 90.8288 51.8416 -13.7081 51.8416 21.9071 GPRESSAVG: 43127000 -64.0712 22.9508 -11.1075 19.9217 89.4536 51.3569 -14.1698 51.4949 22.8961 TIMING: 43127000 CPU: 18734, 0.00834533/step Wall: 18734, 0.00834534/step, 15.9326 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43127000 1899.3015 10184.3273 6835.4180 93.5791 -67850.3050 -600.2550 0.0000 0.0000 21969.7208 -27468.2131 310.4652 -49437.9340 -27287.8696 309.9893 146.0158 179.2538 310806.4358 15.9831 16.0928 PRESSURE: 43127500 479.929 -760.633 -43.804 -760.633 -110.385 -140.172 -43.804 -140.172 1056.5 GPRESSURE: 43127500 483.035 -558.871 82.617 -440.977 76.7101 -282.103 53.2418 3.52267 912.367 PRESSAVG: 43127500 -58.2406 -64.8972 -25.4648 -64.8972 -11.2985 43.7677 -25.4648 43.7677 5.68137 GPRESSAVG: 43127500 -59.6872 -65.256 -26.2909 -63.556 -9.24168 44.0664 -24.737 43.7278 5.54813 TIMING: 43127500 CPU: 18738.2, 0.00835386/step Wall: 18738.2, 0.00835386/step, 15.9477 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43127500 1778.1822 10372.3814 6840.4981 83.8809 -67728.4400 -683.2861 0.0000 0.0000 21919.7765 -27417.0069 309.7594 -49336.7834 -27239.8257 310.3603 475.3494 490.7040 310389.8277 -21.2859 -21.1269 PRESSURE: 43128000 -421.567 -73.0799 -63.1492 -73.0799 -98.2053 -65.5619 -63.1492 -65.5619 320.414 GPRESSURE: 43128000 -507.084 -121.963 -8.46194 -39.1125 -100.403 -45.1264 94.7572 -67.5955 458.666 PRESSAVG: 43128000 27.9927 -4.13062 -44.548 -4.13062 -47.9771 1.1635 -44.548 1.1635 -9.41111 GPRESSAVG: 43128000 28.0024 -3.72491 -42.6896 -6.24772 -48.3716 -3.59142 -46.2392 1.71473 -9.30274 TIMING: 43128000 CPU: 18742.3, 0.00834103/step Wall: 18742.3, 0.00834103/step, 15.9221 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43128000 1818.7119 10339.4566 6867.5859 87.1974 -68047.6363 -509.1362 0.0000 0.0000 21849.5109 -27594.3098 308.7665 -49443.8207 -27420.6711 310.0515 -66.4528 -49.6070 310891.3576 -9.7985 -9.8906 LDB: ============= START OF LOAD BALANCING ============== 18747.1 LDB: ============== END OF LOAD BALANCING =============== 18747.1 LDB: =============== DONE WITH MIGRATION ================ 18747.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18747.4 LDB: Largest compute 127 load 0.037680 is 12.7% of average load 0.296936 LDB: Average compute 0.010205 is 3.4% of average load 0.296936 LDB: TIME 18747.4 LOAD: AVG 0.296936 MAX 0.318277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18747.4 LOAD: AVG 0.296936 MAX 0.318277 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18747.4 LOAD: AVG 0.296936 MAX 0.312953 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18747.4 LDB: =============== DONE WITH MIGRATION ================ 18747.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43128500 -302.098 -43.4993 -41.9075 -43.4993 -142.986 -182.694 -41.9075 -182.694 244.507 GPRESSURE: 43128500 -232.917 46.4699 -4.79196 -23.7985 -137.679 -174.025 -87.7417 -278.661 214.003 PRESSAVG: 43128500 117.768 -57.1135 -62.6212 -57.1135 -66.796 -3.85726 -62.6212 -3.85726 -20.0264 GPRESSAVG: 43128500 116.813 -57.5862 -61.4453 -58.3111 -66.1521 -2.95307 -60.2163 -7.22597 -19.1721 TIMING: 43128500 CPU: 18746.5, 0.00840876/step Wall: 18746.5, 0.00840876/step, 16.0502 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43128500 1855.9452 10386.8460 6852.2658 77.6935 -67814.5727 -508.3391 0.0000 0.0000 21965.5471 -27184.6141 310.4062 -49150.1613 -27010.2792 310.2847 -66.8589 -52.1977 311538.9113 10.3150 10.4963 PRESSURE: 43129000 -360.218 -404.294 73.1854 -404.294 -298.097 203.892 73.1854 203.892 519.246 GPRESSURE: 43129000 -253.437 -570.228 44.4683 -120.176 -212.564 226.217 8.96702 -74.0658 308.879 PRESSAVG: 43129000 -18.1783 -19.8583 -3.81134 -19.8583 57.1903 68.104 -3.81134 68.104 -12.4807 GPRESSAVG: 43129000 -18.8183 -22.2921 -4.14854 -18.5573 56.0226 67.8124 -5.98028 67.2974 -10.8395 TIMING: 43129000 CPU: 18750.7, 0.0083356/step Wall: 18750.7, 0.0083356/step, 15.9094 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43129000 1914.4640 10598.2289 6910.4144 86.9053 -67836.7050 -606.5052 0.0000 0.0000 21910.2906 -27022.9069 309.6254 -48933.1976 -26850.2782 310.9689 -46.3564 -52.3739 312348.5321 8.8437 8.7882 PRESSURE: 43129500 279.733 125.48 17.1695 125.48 311.277 74.2333 17.1695 74.2333 332.039 GPRESSURE: 43129500 182.444 112.881 82.8021 29.9796 332.98 -110.894 -79.4241 145.039 464.801 PRESSAVG: 43129500 -14.4759 41.6008 30.3863 41.6008 -23.2577 -57.575 30.3863 -57.575 9.04899 GPRESSAVG: 43129500 -12.5353 41.1782 32.6761 39.5927 -22.0749 -55.7765 29.526 -54.7451 6.51141 TIMING: 43129500 CPU: 18754.9, 0.00832327/step Wall: 18754.9, 0.00832327/step, 15.8847 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43129500 1867.1633 10355.4057 6898.3461 81.9559 -68024.3413 -559.6184 0.0000 0.0000 22067.5778 -27313.5110 311.8481 -49381.0888 -27136.5812 311.7257 307.6832 326.7419 311399.7374 -9.5616 -9.3663 LDB: ============= START OF LOAD BALANCING ============== 18760.4 LDB: ============== END OF LOAD BALANCING =============== 18760.4 LDB: =============== DONE WITH MIGRATION ================ 18760.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18760.8 LDB: Largest compute 1888 load 0.036966 is 12.5% of average load 0.296599 LDB: Average compute 0.010216 is 3.4% of average load 0.296599 LDB: TIME 18760.8 LOAD: AVG 0.296599 MAX 0.316032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18760.8 LOAD: AVG 0.296599 MAX 0.316032 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18760.8 LOAD: AVG 0.296599 MAX 0.312531 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18760.8 LDB: =============== DONE WITH MIGRATION ================ 18760.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43130000 WRITING COORDINATES TO RESTART FILE AT STEP 43130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43130000 211.362 125.804 -196.224 125.804 238.997 -175.199 -196.224 -175.199 -304.317 GPRESSURE: 43130000 117.088 167.321 -373.381 222.637 280.874 60.6604 -70.0917 -392.58 -252.196 PRESSAVG: 43130000 -4.79187 -2.85632 -29.596 -2.85632 1.84663 -34.8495 -29.596 -34.8495 -24.6417 GPRESSAVG: 43130000 -4.56158 -2.81899 -30.5675 -5.00451 1.53883 -33.7108 -27.5994 -35.1103 -23.7956 TIMING: 43130000 CPU: 18759.1, 0.0083807/step Wall: 18759.1, 0.0083807/step, 15.9932 hours remaining, 3839.140625 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: 43130000 1910.3994 10367.2166 6841.2044 75.2369 -67857.2300 -613.9744 0.0000 0.0000 21917.2512 -27359.8959 309.7237 -49277.1471 -27183.9855 309.7746 48.6809 48.5886 311312.9007 -9.1957 -8.9395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43130000 PRESSURE: 43130500 531.766 -145.892 -38.1599 -145.892 213.11 163.629 -38.1599 163.629 360.546 GPRESSURE: 43130500 534.528 -320.995 8.77776 -209.46 255.648 228.669 40.712 168.39 349.742 PRESSAVG: 43130500 -39.0473 -7.49254 -22.4393 -7.49254 -16.7289 -14.379 -22.4393 -14.379 -21.6009 GPRESSAVG: 43130500 -40.1168 -5.69723 -24.3322 -7.26539 -16.7307 -13.0589 -21.0384 -15.083 -23.0533 TIMING: 43130500 CPU: 18763.2, 0.00832424/step Wall: 18763.2, 0.00832424/step, 15.8843 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43130500 1851.4395 10311.7159 6820.3662 74.7000 -67792.2787 -539.0073 0.0000 0.0000 22062.1947 -27210.8697 311.7720 -49273.0644 -27036.6613 310.5494 368.4739 379.9728 312256.5818 -25.7923 -26.6336 PRESSURE: 43131000 -52.4321 -97.8143 -349.237 -97.8143 441.421 -292.683 -349.237 -292.683 461.673 GPRESSURE: 43131000 97.1648 35.1226 -438.423 -200.736 415.4 -345.803 -386.327 -79.3289 446.734 PRESSAVG: 43131000 54.2154 -22.168 -11.9467 -22.168 -45.1853 8.96046 -11.9467 8.96046 -21.5552 GPRESSAVG: 43131000 53.1325 -21.8024 -11.542 -21.2696 -44.7168 8.98755 -12.2122 12.8383 -22.6779 TIMING: 43131000 CPU: 18767.4, 0.00832032/step Wall: 18767.4, 0.00832032/step, 15.8756 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43131000 1816.9229 10453.2685 6867.7736 83.7670 -67830.9303 -644.1451 0.0000 0.0000 21974.8122 -27278.5312 310.5372 -49253.3434 -27100.8867 311.0950 283.5539 319.7662 311157.3988 -4.1750 -4.7541 PRESSURE: 43131500 -22.6279 -16.9642 -180.547 -16.9642 -391.56 -66.8673 -180.547 -66.8673 227.135 GPRESSURE: 43131500 -59.0619 -131.094 -87.7825 103.575 -213.451 -60.8061 -372.754 25.0654 135.128 PRESSAVG: 43131500 -3.03402 31.6638 84.0341 31.6638 11.8764 23.7466 84.0341 23.7466 -11.7838 GPRESSAVG: 43131500 -2.74578 31.0431 85.469 31.0294 10.7178 24.6535 81.0095 24.132 -13.4447 TIMING: 43131500 CPU: 18771.6, 0.00832887/step Wall: 18771.6, 0.00832887/step, 15.8908 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43131500 1800.3276 10248.5591 6834.8107 81.1233 -67853.1831 -611.1987 0.0000 0.0000 21997.6854 -27501.8756 310.8604 -49499.5610 -27332.1798 309.8155 -62.3510 -45.7950 310757.8806 -0.9805 -1.8242 LDB: ============= START OF LOAD BALANCING ============== 18773.8 LDB: ============== END OF LOAD BALANCING =============== 18773.8 LDB: =============== DONE WITH MIGRATION ================ 18773.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18774.1 LDB: Largest compute 3216 load 0.038067 is 12.8% of average load 0.298391 LDB: Average compute 0.010222 is 3.4% of average load 0.298391 LDB: TIME 18774.1 LOAD: AVG 0.298391 MAX 0.320128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18774.1 LOAD: AVG 0.298391 MAX 0.320128 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18774.1 LOAD: AVG 0.298391 MAX 0.314448 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18774.1 LDB: =============== DONE WITH MIGRATION ================ 18774.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43132000 91.0318 -315.171 -149.884 -315.171 38.0567 -317.407 -149.884 -317.407 -205.704 GPRESSURE: 43132000 154.939 -251.313 -183.519 -295.199 12.4335 -271.164 -146.817 -578.02 -216.301 PRESSAVG: 43132000 -22.9899 14.4481 -2.77198 14.4481 -12.4712 -30.026 -2.77198 -30.026 3.74774 GPRESSAVG: 43132000 -22.616 15.2861 -2.26274 13.2895 -12.9095 -31.4995 -0.829734 -31.3506 2.50883 TIMING: 43132000 CPU: 18775.8, 0.0083958/step Wall: 18775.8, 0.0083958/step, 16.0173 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43132000 1834.6119 10446.1029 6816.2466 94.4263 -67591.0340 -872.8160 0.0000 0.0000 21806.7278 -27465.7344 308.1619 -49272.4622 -27299.1316 308.9160 -25.5384 -16.3094 310755.1736 -10.5711 -11.0056 PRESSURE: 43132500 241.106 -570.789 -106.238 -570.789 -163.003 240.155 -106.238 240.155 595.163 GPRESSURE: 43132500 325.247 -399.979 -140.06 -668.412 -36.9802 183.788 6.71407 183.464 514.953 PRESSAVG: 43132500 38.3015 35.8819 36.5805 35.8819 -21.5695 -83.092 36.5805 -83.092 -14.3269 GPRESSAVG: 43132500 38.6661 38.2638 37.3756 38.1764 -19.8844 -79.9122 35.7998 -81.6999 -13.5891 TIMING: 43132500 CPU: 18779.9, 0.00838988/step Wall: 18779.9, 0.00838988/step, 16.0049 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43132500 1840.0292 10290.0690 6947.4580 77.1529 -67859.5729 -738.0856 0.0000 0.0000 22013.5486 -27429.4008 311.0846 -49442.9495 -27257.3805 309.1821 224.4220 267.7398 308688.3066 0.8017 1.7309 PRESSURE: 43133000 460.535 136.208 -226.929 136.208 245.921 -269.493 -226.929 -269.493 450.525 GPRESSURE: 43133000 465.195 99.0223 -9.41545 66.7581 257.932 -233.978 -228.245 49.3255 480.249 PRESSAVG: 43133000 -57.7502 0.0498284 -21.4557 0.0498284 -42.9258 13.9125 -21.4557 13.9125 1.23344 GPRESSAVG: 43133000 -57.3964 -1.00559 -21.5215 0.355329 -42.7782 12.3487 -17.6061 15.0962 2.5173 TIMING: 43133000 CPU: 18784.1, 0.00832184/step Wall: 18784.1, 0.00832184/step, 15.8739 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43133000 1877.5159 10223.7376 6827.9752 85.9326 -67835.0783 -684.6711 0.0000 0.0000 21967.3156 -27537.2724 310.4312 -49504.5880 -27361.0521 309.9480 385.6604 401.1256 310636.6176 -33.1475 -32.5524 LDB: ============= START OF LOAD BALANCING ============== 18787.2 LDB: ============== END OF LOAD BALANCING =============== 18787.2 LDB: =============== DONE WITH MIGRATION ================ 18787.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18787.5 LDB: Largest compute 2937 load 0.040133 is 13.5% of average load 0.297125 LDB: Average compute 0.010224 is 3.4% of average load 0.297125 LDB: TIME 18787.5 LOAD: AVG 0.297125 MAX 0.32398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18787.5 LOAD: AVG 0.297125 MAX 0.32398 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18787.5 LOAD: AVG 0.297125 MAX 0.313381 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18787.5 LDB: =============== DONE WITH MIGRATION ================ 18787.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43133500 -829.977 -167.513 -374.169 -167.513 165.872 34.4578 -374.169 34.4578 -415.415 GPRESSURE: 43133500 -679.051 -103.279 -391.486 -124.674 66.0789 -78.8121 -253.411 -185.976 -369.05 PRESSAVG: 43133500 -56.8829 -37.4546 -1.16793 -37.4546 80.6824 -12.0338 -1.16793 -12.0338 -2.71002 GPRESSAVG: 43133500 -57.7725 -38.3604 1.62938 -35.9575 79.937 -10.9056 -2.52663 -13.2863 -1.74408 TIMING: 43133500 CPU: 18788.3, 0.00840013/step Wall: 18788.3, 0.00840013/step, 16.0221 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43133500 1909.3593 10353.1749 6843.4089 71.9613 -68117.6512 -614.4078 0.0000 0.0000 21792.4434 -27761.7111 307.9600 -49554.1545 -27598.7559 308.4796 -359.8397 -327.3408 311495.5357 7.0298 6.8068 PRESSURE: 43134000 299.327 174.756 -237.992 174.756 129.123 -303.611 -237.992 -303.611 335.516 GPRESSURE: 43134000 179.385 18.3445 -203.679 298.965 328.105 -261.951 -233.623 -123.81 328.997 PRESSAVG: 43134000 2.52539 7.65754 -39.7667 7.65754 -11.0069 -38.1278 -39.7667 -38.1278 -12.4369 GPRESSAVG: 43134000 3.98771 10.2851 -39.8199 9.12345 -8.8684 -37.449 -40.8084 -38.6846 -11.726 TIMING: 43134000 CPU: 18792.5, 0.00836476/step Wall: 18792.5, 0.00836476/step, 15.9535 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43134000 1901.3687 10301.0656 6872.3950 92.8598 -68072.6700 -413.9756 0.0000 0.0000 21884.6886 -27434.2678 309.2636 -49318.9564 -27266.3346 309.6440 254.6551 278.8290 311595.8410 -6.9728 -5.5356 PRESSURE: 43134500 153.866 49.77 -129.425 49.77 288.375 -307.609 -129.425 -307.609 -437.539 GPRESSURE: 43134500 113.324 85.3612 -195.033 147.853 317.27 -281.288 -22.7068 -272.269 -359.875 PRESSAVG: 43134500 11.7985 -3.27229 -2.29908 -3.27229 -52.8251 22.9215 -2.29908 22.9215 -32.6655 GPRESSAVG: 43134500 11.9559 -5.697 -3.21977 -2.04325 -54.788 23.489 -2.91259 21.7618 -31.4638 TIMING: 43134500 CPU: 18796.7, 0.00834828/step Wall: 18796.7, 0.00834828/step, 15.9209 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43134500 1903.6393 10394.1463 6905.7326 83.2458 -68334.2619 -457.3812 0.0000 0.0000 21939.6754 -27565.2036 310.0406 -49504.8790 -27397.6349 309.6375 1.5671 23.5730 310186.0306 -24.5640 -24.7653 LDB: ============= START OF LOAD BALANCING ============== 18800.6 LDB: ============== END OF LOAD BALANCING =============== 18800.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18800.6 LDB: ============= START OF LOAD BALANCING ============== 18800.9 LDB: Largest compute 1268 load 0.038187 is 12.9% of average load 0.295953 LDB: Average compute 0.010182 is 3.4% of average load 0.295953 LDB: TIME 18800.9 LOAD: AVG 0.295953 MAX 0.320664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18800.9 LOAD: AVG 0.295953 MAX 0.320664 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18800.9 LOAD: AVG 0.295953 MAX 0.311901 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18800.9 LDB: =============== DONE WITH MIGRATION ================ 18800.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43135000 WRITING COORDINATES TO RESTART FILE AT STEP 43135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43135000 -372.077 232.991 266.868 232.991 247.201 -42.0382 266.868 -42.0382 -700.953 GPRESSURE: 43135000 -509.187 215.674 319.997 296.416 348.717 35.0699 333.455 53.2907 -714.307 PRESSAVG: 43135000 47.5394 -55.2217 -44.5861 -55.2217 -55.9974 58.333 -44.5861 58.333 13.8242 GPRESSAVG: 43135000 47.6979 -53.0753 -44.5186 -57.7452 -57.1223 57.3097 -44.1152 57.6491 14.5254 TIMING: 43135000 CPU: 18800.9, 0.00842118/step Wall: 18800.9, 0.00842118/step, 16.0587 hours remaining, 3839.140625 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: 43135000 1894.6304 10480.3664 6858.1100 82.0464 -68071.3712 -776.4345 0.0000 0.0000 21853.2028 -27679.4496 308.8186 -49532.6525 -27512.6370 310.0043 -275.2761 -291.5925 309490.2317 1.7887 1.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43135000 PRESSURE: 43135500 -119.632 -55.3429 265.269 -55.3429 130.288 -137.309 265.269 -137.309 539.883 GPRESSURE: 43135500 47.1211 40.9094 384.429 21.6757 45.4523 -205.102 152.577 9.7727 521.99 PRESSAVG: 43135500 -12.995 -85.0127 -15.2439 -85.0127 -29.142 77.7916 -15.2439 77.7916 24.0649 GPRESSAVG: 43135500 -11.6182 -85.8448 -14.6074 -84.5374 -30.9713 77.3059 -16.7205 78.1978 25.4908 TIMING: 43135500 CPU: 18805.1, 0.00841121/step Wall: 18805.1, 0.00841121/step, 16.0385 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43135500 1917.9137 10295.6873 6903.2030 83.4076 -67866.3068 -629.2393 0.0000 0.0000 22051.2511 -27244.0833 311.6174 -49295.3344 -27076.7089 309.8772 183.5129 204.8545 311869.4000 -6.0240 -5.6996 PRESSURE: 43136000 718.562 205.535 85.1466 205.535 598.258 376.059 85.1466 376.059 -205.421 GPRESSURE: 43136000 694.605 240.848 183.866 266.543 612.011 313.293 56.2376 370.498 -185.228 PRESSAVG: 43136000 -51.8671 -64.714 99.4595 -64.714 57.1887 42.61 99.4595 42.61 3.53466 GPRESSAVG: 43136000 -50.5163 -63.7134 98.6289 -64.9659 58.7358 43.2329 99.8424 41.3433 3.91508 TIMING: 43136000 CPU: 18809.3, 0.00834382/step Wall: 18809.3, 0.00834382/step, 15.9089 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43136000 1885.4586 10350.6680 6854.5226 89.4310 -67901.7173 -509.1869 0.0000 0.0000 21836.1655 -27394.6584 308.5779 -49230.8239 -27232.5393 310.4702 370.4659 373.7961 311287.2748 2.9521 4.0449 LDB: ============= START OF LOAD BALANCING ============== 18814 LDB: ============== END OF LOAD BALANCING =============== 18814 LDB: =============== DONE WITH MIGRATION ================ 18814 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18814.3 LDB: Largest compute 754 load 0.038523 is 13.0% of average load 0.296475 LDB: Average compute 0.010188 is 3.4% of average load 0.296475 LDB: TIME 18814.3 LOAD: AVG 0.296475 MAX 0.321485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18814.3 LOAD: AVG 0.296475 MAX 0.321485 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18814.3 LOAD: AVG 0.296475 MAX 0.312625 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18814.3 LDB: =============== DONE WITH MIGRATION ================ 18814.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43136500 474.571 -483.966 -159.313 -483.966 963.12 -60.5118 -159.313 -60.5118 -18.2016 GPRESSURE: 43136500 664.05 -577.185 -165.811 -453.116 741.775 -85.6277 -142.313 56.5412 61.8326 PRESSAVG: 43136500 -20.9842 -30.7131 13.3217 -30.7131 9.89642 9.63268 13.3217 9.63268 0.657461 GPRESSAVG: 43136500 -20.1001 -31.7382 11.4576 -29.3655 12.2722 8.18082 13.1492 9.37587 -0.244854 TIMING: 43136500 CPU: 18813.4, 0.00837256/step Wall: 18813.4, 0.00837256/step, 15.9625 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43136500 1794.3362 10433.4285 6840.2399 82.8145 -67926.4386 -568.3124 0.0000 0.0000 22105.7478 -27238.1842 312.3875 -49343.9320 -27070.3502 309.3112 473.1633 489.2192 311129.7384 -3.4768 -2.6909 PRESSURE: 43137000 125.709 -205.453 -13.1916 -205.453 -84.4539 196.315 -13.1916 196.315 307.545 GPRESSURE: 43137000 220.63 -211.414 -1.41362 -443.094 -83.6983 175.851 43.4314 -71.2778 323.14 PRESSAVG: 43137000 -100.38 -21.7301 -33.3972 -21.7301 46.5825 -8.57153 -33.3972 -8.57153 0.690811 GPRESSAVG: 43137000 -101.867 -21.1621 -31.7053 -22.402 46.5091 -7.20697 -30.9124 -8.70764 -0.356193 TIMING: 43137000 CPU: 18817.6, 0.00833859/step Wall: 18817.6, 0.00833859/step, 15.8966 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43137000 1898.3491 10370.4226 6902.9805 87.5899 -67880.9247 -532.4446 0.0000 0.0000 21745.5411 -27408.4860 307.2972 -49154.0271 -27241.8782 310.3598 116.2668 153.3572 311739.3308 -17.7022 -18.5714 PRESSURE: 43137500 -586.227 40.3565 120.38 40.3565 -438.654 122.964 120.38 122.964 329.586 GPRESSURE: 43137500 -586.709 191.331 97.1972 -151.031 -395.481 348.119 195.99 8.12469 331.298 PRESSAVG: 43137500 -25.2447 -2.43924 14.1641 -2.43924 -6.93959 30.4639 14.1641 30.4639 24.341 GPRESSAVG: 43137500 -25.1936 -1.19449 13.725 -2.16715 -7.90858 31.4217 13.933 30.032 26.341 TIMING: 43137500 CPU: 18821.8, 0.00837988/step Wall: 18821.8, 0.00837988/step, 15.9741 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43137500 1886.5475 10349.8316 6832.8378 83.5769 -67995.8972 -534.0607 0.0000 0.0000 22163.9549 -27213.2092 313.2100 -49377.1641 -27028.6269 310.5904 -231.7647 -216.9642 311017.6851 -2.6144 -2.2537 LDB: ============= START OF LOAD BALANCING ============== 18827.4 LDB: ============== END OF LOAD BALANCING =============== 18827.4 LDB: =============== DONE WITH MIGRATION ================ 18827.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18827.7 LDB: Largest compute 2951 load 0.038053 is 12.8% of average load 0.296426 LDB: Average compute 0.010210 is 3.4% of average load 0.296426 LDB: TIME 18827.7 LOAD: AVG 0.296426 MAX 0.314972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18827.7 LOAD: AVG 0.296426 MAX 0.314972 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18827.7 LOAD: AVG 0.296426 MAX 0.312632 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18827.7 LDB: =============== DONE WITH MIGRATION ================ 18827.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43138000 -71.4927 -314.733 -9.9396 -314.733 -116.891 -415.021 -9.9396 -415.021 93.2051 GPRESSURE: 43138000 40.9242 -418.518 35.1034 -406.235 -142.503 -660.107 135.242 -548.115 110.877 PRESSAVG: 43138000 -73.065 -1.52008 -19.212 -1.52008 40.0765 42.7947 -19.212 42.7947 -21.6926 GPRESSAVG: 43138000 -73.7077 -1.39161 -19.707 -0.955206 41.4124 42.1954 -18.5144 42.9216 -22.3736 TIMING: 43138000 CPU: 18826, 0.00839087/step Wall: 18826, 0.00839087/step, 15.9939 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43138000 1807.0974 10334.1512 6810.8877 91.5105 -68265.6174 -337.6700 0.0000 0.0000 21879.2373 -27680.4033 309.1866 -49559.6406 -27509.3863 309.8367 -31.7262 3.0996 311370.8991 -18.2270 -18.2230 PRESSURE: 43138500 253.029 -75.8817 -40.7426 -75.8817 7.45329 -31.6639 -40.7426 -31.6639 -123.052 GPRESSURE: 43138500 178.385 -25.2712 172.059 -34.0753 76.3557 -150.787 -232.211 159.569 -130.089 PRESSAVG: 43138500 -39.1993 -2.02855 -27.3246 -2.02855 -6.0707 61.2322 -27.3246 61.2322 1.17143 GPRESSAVG: 43138500 -39.4708 -2.01374 -27.761 -2.66209 -7.16805 61.3104 -28.2219 62.3457 2.50533 TIMING: 43138500 CPU: 18830.2, 0.0083523/step Wall: 18830.2, 0.0083523/step, 15.9192 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43138500 1873.4370 10416.8057 6837.9560 68.3078 -67947.3097 -539.5507 0.0000 0.0000 22053.6880 -27236.6658 311.6518 -49290.3539 -27063.1022 310.3575 45.8103 41.5506 310334.5771 -14.6995 -14.7112 PRESSURE: 43139000 -296.603 -79.0293 -44.942 -79.0293 -404.23 -42.0456 -44.942 -42.0456 22.5287 GPRESSURE: 43139000 -272.819 -129.493 -102.816 -76.9582 -336.058 -64.2877 -34.6201 -15.1899 -43.32 PRESSAVG: 43139000 -3.2929 15.1496 25.2083 15.1496 8.55734 11.0416 25.2083 11.0416 -31.5224 GPRESSAVG: 43139000 -4.2236 15.629 23.8973 15.4117 8.56007 11.3906 23.941 10.6689 -31.9735 TIMING: 43139000 CPU: 18834.3, 0.00833931/step Wall: 18834.3, 0.00833931/step, 15.8933 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43139000 1830.3976 10407.3209 6853.8296 75.3727 -67697.6279 -592.2678 0.0000 0.0000 22023.3913 -27099.5836 311.2237 -49122.9749 -26927.9979 311.1812 -226.1013 -217.3992 311448.0471 -8.7526 -9.2124 PRESSURE: 43139500 395.248 210.701 505.509 210.701 368.21 -67.2259 505.509 -67.2259 585.265 GPRESSURE: 43139500 489.767 93.2157 434.561 180.945 449.628 -64.0867 443.057 -139.088 532.14 PRESSAVG: 43139500 -26.3858 -45.0461 19.6966 -45.0461 21.0224 -30.6279 19.6966 -30.6279 14.7191 GPRESSAVG: 43139500 -23.7403 -44.7212 18.4762 -44.5972 20.2576 -32.2276 19.0916 -29.1699 12.7526 TIMING: 43139500 CPU: 18838.5, 0.00832852/step Wall: 18838.5, 0.00832851/step, 15.8716 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43139500 1844.4784 10271.0334 6872.4443 84.0672 -67778.1676 -453.1860 0.0000 0.0000 22257.8546 -26901.4757 314.5370 -49159.3303 -26734.4935 311.1339 449.5746 490.5116 310007.1273 3.1186 3.0900 LDB: ============= START OF LOAD BALANCING ============== 18840.7 LDB: ============== END OF LOAD BALANCING =============== 18840.7 LDB: =============== DONE WITH MIGRATION ================ 18840.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18841.1 LDB: Largest compute 127 load 0.040685 is 13.7% of average load 0.296899 LDB: Average compute 0.010214 is 3.4% of average load 0.296899 LDB: TIME 18841.1 LOAD: AVG 0.296899 MAX 0.318253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18841.1 LOAD: AVG 0.296899 MAX 0.318253 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18841.1 LOAD: AVG 0.296899 MAX 0.31283 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18841.1 LDB: =============== DONE WITH MIGRATION ================ 18841.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43140000 107.175 118.907 -405.573 118.907 113.183 -142.31 -405.573 -142.31 -190.614 GPRESSURE: 43140000 273.827 36.9497 -456.372 -89.8013 78.2387 -162.165 -423.496 -83.4449 -278.476 PRESSAVG: 43140000 -30.6977 -87.0282 16.0844 -87.0282 16.3005 -37.1663 16.0844 -37.1663 -18.9512 GPRESSAVG: 43140000 -31.8808 -86.8725 17.6301 -86.1494 15.5829 -38.2256 17.7562 -35.0511 -17.7407 TIMING: 43140000 CPU: 18842.7, 0.00835671/step Wall: 18842.7, 0.00835671/step, 15.9242 hours remaining, 3839.140625 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: 43140000 1873.1552 10296.9805 6841.7537 73.6337 -67656.7881 -503.4967 0.0000 0.0000 21914.7441 -27160.0176 309.6883 -49074.7617 -26978.5105 310.8616 9.9143 24.5298 311985.6266 -11.1161 -11.3462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43140000 WRITING COORDINATES TO DCD FILE AT STEP 43140000 WRITING COORDINATES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43140500 -443.12 -126.479 51.8214 -126.479 40.5033 247.45 51.8214 247.45 67.0643 GPRESSURE: 43140500 -372.258 -59.1617 115.509 -13.739 -15.9994 64.2579 -31.7676 222.208 114.957 PRESSAVG: 43140500 -95.3167 -6.38287 -50.3922 -6.38287 81.2821 1.18052 -50.3922 1.18052 -3.72483 GPRESSAVG: 43140500 -95.431 -5.63182 -49.3437 -6.08979 80.392 0.261696 -51.9327 2.23782 -4.34637 TIMING: 43140500 CPU: 18846.9, 0.00834561/step Wall: 18846.9, 0.00834561/step, 15.9019 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43140500 1873.8579 10404.6401 6845.8038 69.8242 -67700.4441 -675.5279 0.0000 0.0000 21966.8757 -27214.9704 310.4250 -49181.8461 -27033.8579 310.9717 -111.8507 -91.1000 312484.8650 -5.9198 -6.4618 PRESSURE: 43141000 97.4429 59.5451 -58.6337 59.5451 829.791 88.4762 -58.6337 88.4762 493.367 GPRESSURE: 43141000 -39.1549 -92.4961 27.9621 106.767 973.616 161.564 111.578 165.327 575.164 PRESSAVG: 43141000 -68.7505 -6.3398 53.5786 -6.3398 69.6094 50.816 53.5786 50.816 12.451 GPRESSAVG: 43141000 -68.704 -8.16944 53.6732 -7.73574 68.853 52.3048 55.433 51.1237 12.3147 TIMING: 43141000 CPU: 18851, 0.00836776/step Wall: 18851, 0.00836776/step, 15.9429 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43141000 1911.9539 10290.5355 6855.7758 77.3261 -67872.6521 -412.3927 0.0000 0.0000 21989.3799 -27160.0735 310.7430 -49149.4534 -26993.6317 310.6329 473.5335 503.2081 312801.9246 4.4366 4.1546 LDB: ============= START OF LOAD BALANCING ============== 18854.1 LDB: ============== END OF LOAD BALANCING =============== 18854.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18854.1 LDB: ============= START OF LOAD BALANCING ============== 18854.4 LDB: Largest compute 144 load 0.039322 is 13.3% of average load 0.296668 LDB: Average compute 0.010181 is 3.4% of average load 0.296668 LDB: TIME 18854.4 LOAD: AVG 0.296668 MAX 0.317574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18854.5 LOAD: AVG 0.296668 MAX 0.317574 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18854.5 LOAD: AVG 0.296668 MAX 0.312829 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18854.5 LDB: =============== DONE WITH MIGRATION ================ 18854.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43141500 -344.378 -341.448 -55.9682 -341.448 -123.311 374.198 -55.9682 374.198 28.7447 GPRESSURE: 43141500 -269.633 -580.176 -29.0891 -210.838 -210.44 323.697 -153.484 222.953 94.1304 PRESSAVG: 43141500 -66.3352 -49.5604 -27.7211 -49.5604 46.6499 27.733 -27.7211 27.733 -16.1083 GPRESSAVG: 43141500 -65.9572 -50.3213 -29.1819 -47.7489 47.5556 30.7239 -29.5199 27.8343 -15.4924 TIMING: 43141500 CPU: 18855.2, 0.00839963/step Wall: 18855.2, 0.00839963/step, 16.0025 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43141500 1880.0814 10393.4268 6858.3488 79.6896 -67624.5094 -676.4982 0.0000 0.0000 22064.0738 -27025.3873 311.7986 -49089.4611 -26848.5277 310.9717 -146.3149 -128.6476 312641.3638 -11.9312 -11.2980 PRESSURE: 43142000 -278.346 -42.1416 -88.6752 -42.1416 -404.106 370.304 -88.6752 370.304 -215.49 GPRESSURE: 43142000 -314.036 96.8747 -106.49 -14.9383 -357.175 129.86 -49.0515 462.047 -175.669 PRESSAVG: 43142000 -38.9823 24.888 4.49532 24.888 8.2722 75.1979 4.49532 75.1979 -4.96902 GPRESSAVG: 43142000 -37.3394 25.2723 3.61784 24.4974 7.61764 75.7734 3.48929 74.0384 -5.46068 TIMING: 43142000 CPU: 18859.4, 0.00839931/step Wall: 18859.4, 0.00839931/step, 16.0007 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43142000 1860.2203 10317.3786 6808.2601 74.0820 -67572.1579 -621.5098 0.0000 0.0000 21963.7909 -27169.9358 310.3814 -49133.7267 -26994.5673 311.3726 -299.3143 -282.2933 311945.8954 -11.8930 -11.7275 PRESSURE: 43142500 -159.89 123.06 -261.13 123.06 16.3026 -305.986 -261.13 -305.986 505.886 GPRESSURE: 43142500 -139.563 167.148 -88.4677 115.669 35.7888 -367.81 -76.7625 -358.191 448.143 PRESSAVG: 43142500 25.7537 49.5534 105.779 49.5534 -17.0094 52.5888 105.779 52.5888 -3.22805 GPRESSAVG: 43142500 26.9265 47.9347 106.698 48.3591 -19.0677 51.3644 106.115 53.3571 -4.07799 TIMING: 43142500 CPU: 18863.6, 0.00835489/step Wall: 18863.6, 0.00835489/step, 15.9149 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43142500 1827.5680 10393.0850 6844.5312 86.5571 -67666.2593 -656.2719 0.0000 0.0000 21930.4304 -27240.3595 309.9100 -49170.7899 -27072.5383 309.9992 120.7664 114.7896 310666.0040 1.8387 1.2603 LDB: ============= START OF LOAD BALANCING ============== 18867.5 LDB: ============== END OF LOAD BALANCING =============== 18867.5 LDB: =============== DONE WITH MIGRATION ================ 18867.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18867.9 LDB: Largest compute 138 load 0.041206 is 13.9% of average load 0.297332 LDB: Average compute 0.010237 is 3.4% of average load 0.297332 LDB: TIME 18867.9 LOAD: AVG 0.297332 MAX 0.317354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18867.9 LOAD: AVG 0.297332 MAX 0.317354 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18867.9 LOAD: AVG 0.297332 MAX 0.313457 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18867.9 LDB: =============== DONE WITH MIGRATION ================ 18867.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43143000 324.299 232.061 0.717192 232.061 305.082 -176.211 0.717192 -176.211 -45.0089 GPRESSURE: 43143000 478.875 256.427 61.5404 -22.1398 199.71 -173.889 -104.428 -284.405 -6.23763 PRESSAVG: 43143000 -4.88665 33.7189 56.0845 33.7189 65.5621 -30.656 56.0845 -30.656 22.329 GPRESSAVG: 43143000 -3.95277 32.8887 55.4414 33.4915 65.6796 -31.4357 55.9219 -32.332 23.1112 TIMING: 43143000 CPU: 18867.8, 0.00843625/step Wall: 18867.8, 0.00843625/step, 16.0687 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43143000 1885.7153 10453.8780 6875.3834 80.8434 -67831.0476 -613.7914 0.0000 0.0000 21836.6492 -27312.3697 308.5847 -49149.0189 -27141.3369 310.2147 194.7908 224.1160 309659.3749 27.6681 28.2794 PRESSURE: 43143500 -68.3003 501.587 -265.33 501.587 -196.032 -246.607 -265.33 -246.607 281.21 GPRESSURE: 43143500 -206.982 430.407 -181.861 365.077 8.43071 -376.258 -151.005 -314.867 246.305 PRESSAVG: 43143500 -85.9058 74.7109 24.9485 74.7109 19.8727 -21.967 24.9485 -21.967 -35.4879 GPRESSAVG: 43143500 -86.4483 74.9461 24.8272 72.1068 20.8486 -23.7234 24.987 -19.0634 -34.9938 TIMING: 43143500 CPU: 18872.1, 0.00845022/step Wall: 18872.1, 0.00845022/step, 16.0941 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43143500 1880.0332 10499.6817 6828.0754 82.8339 -67550.9506 -788.7813 0.0000 0.0000 21910.6512 -27138.4565 309.6305 -49049.1077 -26961.5635 310.1212 5.6259 15.9180 310476.4459 -33.8403 -33.5312 PRESSURE: 43144000 307.746 -94.0227 -87.091 -94.0227 557.803 -258.149 -87.091 -258.149 -230.242 GPRESSURE: 43144000 441.195 -214.507 6.17315 39.9538 410.148 -364.511 31.597 -50.8351 -172.644 PRESSAVG: 43144000 -75.438 56.428 -47.6999 56.428 74.6966 -36.1684 -47.6999 -36.1684 -5.31906 GPRESSAVG: 43144000 -74.2067 54.5898 -48.0432 57.9132 73.4477 -36.0444 -47.5441 -35.6406 -5.33446 TIMING: 43144000 CPU: 18876.3, 0.0084365/step Wall: 18876.3, 0.0084365/step, 16.0668 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43144000 1819.3191 10282.9881 6839.0968 82.1843 -67715.5762 -615.5912 0.0000 0.0000 22166.4669 -27141.1121 313.2455 -49307.5790 -26958.6042 310.2425 211.7692 226.2329 309224.2180 -2.0202 -2.0312 LDB: ============= START OF LOAD BALANCING ============== 18881 LDB: ============== END OF LOAD BALANCING =============== 18881 LDB: =============== DONE WITH MIGRATION ================ 18881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18881.4 LDB: Largest compute 127 load 0.039777 is 13.4% of average load 0.297391 LDB: Average compute 0.010241 is 3.4% of average load 0.297391 LDB: TIME 18881.4 LOAD: AVG 0.297391 MAX 0.321987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18881.4 LOAD: AVG 0.297391 MAX 0.321987 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18881.4 LOAD: AVG 0.297391 MAX 0.313664 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18881.4 LDB: =============== DONE WITH MIGRATION ================ 18881.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43144500 -346.538 483.167 220.798 483.167 99.5358 -94.8375 220.798 -94.8375 -477.279 GPRESSURE: 43144500 -224.783 367.706 322.637 394.444 146.153 2.60234 42.9059 -162.239 -588.374 PRESSAVG: 43144500 11.9952 53.4698 -58.0069 53.4698 17.487 -25.8619 -58.0069 -25.8619 17.6801 GPRESSAVG: 43144500 10.558 55.7616 -56.9397 53.879 17.9671 -28.7511 -58.7157 -25.0714 15.9497 TIMING: 43144500 CPU: 18880.5, 0.0084069/step Wall: 18880.5, 0.0084069/step, 16.0093 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43144500 1867.7425 10503.7096 6886.8714 82.5873 -67893.0870 -660.6912 0.0000 0.0000 21994.8903 -27217.9770 310.8209 -49212.8673 -27045.0732 310.5438 -241.4271 -222.3344 309796.9446 15.7207 14.8249 WRITING COORDINATES TO DCD FILE AT STEP 43145000 WRITING COORDINATES TO RESTART FILE AT STEP 43145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43145000 -4.38303 -53.7329 117.524 -53.7329 -249.686 -28.8263 117.524 -28.8263 -720.841 GPRESSURE: 43145000 16.3014 32.0899 -82.3965 103.555 -180.45 -109.027 44.3313 98.2364 -707.411 PRESSAVG: 43145000 9.24205 76.5229 -71.3012 76.5229 47.9912 8.6561 -71.3012 8.6561 6.33639 GPRESSAVG: 43145000 11.0422 76.9789 -72.8858 76.6303 47.855 7.4116 -73.7457 12.8068 3.64295 TIMING: 43145000 CPU: 18884.7, 0.00841135/step Wall: 18884.7, 0.00841135/step, 16.0166 hours remaining, 3839.140625 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: 43145000 1862.7860 10424.3054 6870.1309 96.6358 -67757.5775 -694.1963 0.0000 0.0000 21988.2677 -27209.6480 310.7273 -49197.9157 -27032.8775 311.7175 -324.9701 -290.5199 311001.2377 21.1899 20.8467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43145000 PRESSURE: 43145500 168.838 -231.234 71.5119 -231.234 -53.0111 -83.4098 71.5119 -83.4098 244.132 GPRESSURE: 43145500 174.752 -103.091 23.1509 -149.537 19.7294 -41.471 87.7343 -16.7055 193.703 PRESSAVG: 43145500 -23.8639 22.4929 -49.8622 22.4929 34.5517 35.3112 -49.8622 35.3112 -7.99717 GPRESSAVG: 43145500 -24.9263 21.3398 -50.2312 22.7364 37.1976 35.6781 -48.1209 35.1251 -7.02318 TIMING: 43145500 CPU: 18888.9, 0.00839336/step Wall: 18888.9, 0.00839336/step, 15.9812 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43145500 1854.1428 10427.2067 6873.5879 85.3957 -67702.1790 -691.4589 0.0000 0.0000 21699.1138 -27454.1911 306.6411 -49153.3048 -27279.9436 309.9295 119.9863 129.3946 310202.3253 0.8969 1.7494 LDB: ============= START OF LOAD BALANCING ============== 18894.5 LDB: ============== END OF LOAD BALANCING =============== 18894.5 LDB: =============== DONE WITH MIGRATION ================ 18894.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18894.8 LDB: Largest compute 2940 load 0.041089 is 13.8% of average load 0.297537 LDB: Average compute 0.010225 is 3.4% of average load 0.297537 LDB: TIME 18894.8 LOAD: AVG 0.297537 MAX 0.318633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18894.8 LOAD: AVG 0.297537 MAX 0.318633 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18894.8 LOAD: AVG 0.297537 MAX 0.31379 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18894.8 LDB: =============== DONE WITH MIGRATION ================ 18894.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43146000 9.06891 -88.8857 95.5728 -88.8857 227.922 593.594 95.5728 593.594 750.818 GPRESSURE: 43146000 81.7104 -68.8068 121.825 -23.9325 177.3 640.591 59.5759 381.905 781.312 PRESSAVG: 43146000 43.6377 32.8781 -52.1674 32.8781 -87.5546 12.3353 -52.1674 12.3353 16.6708 GPRESSAVG: 43146000 41.6219 34.357 -49.7016 31.5621 -87.8244 12.3366 -54.0651 12.2325 16.215 TIMING: 43146000 CPU: 18893.1, 0.00839797/step Wall: 18893.1, 0.00839797/step, 15.9888 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43146000 1894.4501 10327.2073 6897.2877 81.4777 -67870.4462 -549.9143 0.0000 0.0000 22120.8799 -27099.0578 312.6013 -49219.9377 -26920.6332 310.7343 329.2694 346.7740 310288.6247 -9.0820 -9.9958 PRESSURE: 43146500 -78.0779 165.406 42.9122 165.406 -28.4738 321.296 42.9122 321.296 92.4568 GPRESSURE: 43146500 -250.323 156.968 0.303681 75.8802 29.321 265.284 97.3176 315.017 255.679 PRESSAVG: 43146500 -77.9907 49.484 33.4046 49.484 37.4705 41.1087 33.4046 41.1087 0.342195 GPRESSAVG: 43146500 -78.5421 48.4384 32.0702 49.9769 36.4312 40.5774 33.6029 40.4349 2.70356 TIMING: 43146500 CPU: 18897.3, 0.00836335/step Wall: 18897.3, 0.00836335/step, 15.9217 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43146500 1854.1630 10427.4239 6902.0267 89.8907 -67796.3999 -626.2234 0.0000 0.0000 22126.4563 -27022.6626 312.6801 -49149.1189 -26846.4117 311.4113 -4.6983 11.5590 310496.0678 -13.3927 -13.1358 PRESSURE: 43147000 -52.818 132.254 -186.36 132.254 76.4822 -373.973 -186.36 -373.973 245.141 GPRESSURE: 43147000 23.3273 221.338 -191.537 94.878 45.6624 -216.54 12.887 -217.463 252.457 PRESSAVG: 43147000 -38.8244 11.7466 40.6639 11.7466 2.377 16.8397 40.6639 16.8397 8.88797 GPRESSAVG: 43147000 -37.0344 9.9198 38.848 12.1061 0.913035 16.4515 41.771 16.5694 9.69417 TIMING: 43147000 CPU: 18901.5, 0.00843405/step Wall: 18901.5, 0.00843405/step, 16.0552 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43147000 1851.7012 10330.6059 6917.2844 77.5419 -67869.7596 -575.6967 0.0000 0.0000 22079.8999 -27188.4230 312.0222 -49268.3229 -27005.9847 311.6635 89.6018 107.1489 310927.7461 -9.1865 -8.8091 PRESSURE: 43147500 -86.3063 -289.189 35.4935 -289.189 -561.573 -174.931 35.4935 -174.931 -312.365 GPRESSURE: 43147500 -125.852 -201.268 -116.163 -276.923 -454.774 -172.714 62.9764 -318.952 -331.452 PRESSAVG: 43147500 23.023 -53.0786 -29.8925 -53.0786 -61.291 27.0986 -29.8925 27.0986 32.7414 GPRESSAVG: 43147500 22.4613 -54.7548 -30.5236 -53.642 -61.8243 25.7898 -30.5127 29.109 29.5426 TIMING: 43147500 CPU: 18905.7, 0.0083653/step Wall: 18905.7, 0.0083653/step, 15.9231 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43147500 1828.8517 10338.8220 6870.5106 85.9129 -67949.3449 -602.5440 0.0000 0.0000 22105.3238 -27322.4678 312.3815 -49427.7916 -27152.4843 309.9518 -320.0813 -304.0258 311067.9321 -1.8422 -3.2734 LDB: ============= START OF LOAD BALANCING ============== 18907.9 LDB: ============== END OF LOAD BALANCING =============== 18907.9 LDB: =============== DONE WITH MIGRATION ================ 18907.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18908.2 LDB: Largest compute 132 load 0.038486 is 13.0% of average load 0.297138 LDB: Average compute 0.010219 is 3.4% of average load 0.297138 LDB: TIME 18908.2 LOAD: AVG 0.297138 MAX 0.321191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18908.2 LOAD: AVG 0.297138 MAX 0.321191 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18908.2 LOAD: AVG 0.297138 MAX 0.312827 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18908.2 LDB: =============== DONE WITH MIGRATION ================ 18908.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43148000 -299.577 312.544 48.2584 312.544 147.529 212.467 48.2584 212.467 308.862 GPRESSURE: 43148000 -261.548 139.642 20.4718 461.133 178.754 282.461 108.005 -2.33318 428.742 PRESSAVG: 43148000 -14.6715 -77.1649 -90.4823 -77.1649 -1.13081 -0.665954 -90.4823 -0.665954 -10.2968 GPRESSAVG: 43148000 -15.2963 -78.523 -91.5979 -77.8735 -1.21548 0.542759 -90.3165 -0.278907 -7.95725 TIMING: 43148000 CPU: 18909.9, 0.0083939/step Wall: 18909.9, 0.0083939/step, 15.9764 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43148000 1883.1380 10331.9413 6825.7377 92.9167 -67855.8545 -389.8073 0.0000 0.0000 22021.6894 -27090.2386 311.1996 -49111.9280 -26909.5118 310.7645 52.2714 115.3160 311449.8993 -8.6997 -8.1564 PRESSURE: 43148500 329.085 169.052 345.198 169.052 176.973 104.393 345.198 104.393 287.132 GPRESSURE: 43148500 298.837 66.9513 336.339 124.829 399.679 180.366 58.212 127.313 183.88 PRESSAVG: 43148500 15.401 2.30419 -1.65599 2.30419 -3.9467 36.2625 -1.65599 36.2625 -22.9401 GPRESSAVG: 43148500 15.775 3.76216 0.00425659 1.4827 -1.79884 35.895 -2.9776 35.1066 -23.2837 TIMING: 43148500 CPU: 18914, 0.00838096/step Wall: 18914, 0.00838096/step, 15.9506 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43148500 1849.4373 10492.4370 6866.3906 75.9515 -67875.3535 -504.8592 0.0000 0.0000 22044.4987 -27051.4975 311.5219 -49095.9962 -26876.7026 311.0302 264.3964 294.1321 310550.3013 -3.8286 -3.1025 PRESSURE: 43149000 -587.008 13.4685 265.559 13.4685 -380.467 -127.493 265.559 -127.493 -62.0169 GPRESSURE: 43149000 -526.983 1.01212 286.441 139.775 -223.838 55.8358 56.6135 -98.5738 -200.766 PRESSAVG: 43149000 -87.7214 8.24637 13.2805 8.24637 33.8832 92.0226 13.2805 92.0226 -27.5492 GPRESSAVG: 43149000 -86.1383 5.91081 12.2323 8.9348 33.0731 91.6589 13.2571 91.3969 -26.1089 TIMING: 43149000 CPU: 18918.2, 0.00836317/step Wall: 18918.2, 0.00836317/step, 15.9156 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43149000 1867.2010 10441.2589 6898.9800 90.1307 -67724.9070 -807.3793 0.0000 0.0000 21739.5584 -27495.1573 307.2127 -49234.7157 -27328.7472 310.4744 -343.1638 -317.1957 310317.4386 -27.1291 -26.3914 LDB: ============= START OF LOAD BALANCING ============== 18921.3 LDB: ============== END OF LOAD BALANCING =============== 18921.3 LDB: =============== DONE WITH MIGRATION ================ 18921.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18921.6 LDB: Largest compute 127 load 0.039121 is 13.1% of average load 0.298057 LDB: Average compute 0.010230 is 3.4% of average load 0.298057 LDB: TIME 18921.6 LOAD: AVG 0.298057 MAX 0.319738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18921.7 LOAD: AVG 0.298057 MAX 0.319738 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18921.7 LOAD: AVG 0.298057 MAX 0.314387 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18921.7 LDB: =============== DONE WITH MIGRATION ================ 18921.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43149500 103.617 -128.339 -129.658 -128.339 -135.547 37.948 -129.658 37.948 -162.385 GPRESSURE: 43149500 199.28 -105.983 -34.5242 -163.825 -85.1843 -65.9456 -157.195 -285.786 -253.928 PRESSAVG: 43149500 -70.9422 -3.80285 28.3624 -3.80285 22.4919 13.0405 28.3624 13.0405 2.2547 GPRESSAVG: 43149500 -70.661 -2.36124 27.2007 -7.19895 24.6633 12.0464 26.7412 13.2958 2.64677 TIMING: 43149500 CPU: 18922.4, 0.00842485/step Wall: 18922.4, 0.00842484/step, 16.0318 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43149500 1934.1672 10419.0198 6897.6002 83.2013 -68034.2290 -463.9602 0.0000 0.0000 21904.0422 -27260.1584 309.5371 -49164.2006 -27092.4905 309.6942 -64.7715 -46.6110 311973.2121 -15.3985 -14.4503 WRITING COORDINATES TO DCD FILE AT STEP 43150000 WRITING COORDINATES TO RESTART FILE AT STEP 43150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43150000 -67.9784 -60.4322 332.937 -60.4322 -518.429 -457.658 332.937 -457.658 -101.858 GPRESSURE: 43150000 90.2901 177.824 320.704 -172.439 -410.114 -399.035 343.443 -327.615 -254.222 PRESSAVG: 43150000 -89.7787 -34.9261 5.37695 -34.9261 75.054 19.5777 5.37695 19.5777 15.9188 GPRESSAVG: 43150000 -90.1464 -33.1141 4.48578 -35.4545 74.1725 20.0455 6.7797 19.592 14.806 TIMING: 43150000 CPU: 18926.7, 0.0084474/step Wall: 18926.7, 0.00844741/step, 16.0735 hours remaining, 3839.140625 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: 43150000 1885.4673 10278.4197 6883.0966 85.3300 -67775.4988 -732.8655 0.0000 0.0000 21773.8125 -27602.2383 307.6967 -49376.0508 -27431.6727 308.7632 -229.4218 -191.3487 311332.0322 0.3980 -0.3893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43150000 PRESSURE: 43150500 329.941 126.961 227.652 126.961 94.9355 -66.6711 227.652 -66.6711 5.72581 GPRESSURE: 43150500 435.844 178.663 226.725 33.5091 174.077 -207.486 -51.4081 -33.1347 -83.225 PRESSAVG: 43150500 6.40617 1.29154 -17.7087 1.29154 96.6221 8.13229 -17.7087 8.13229 -31.3597 GPRESSAVG: 43150500 8.09389 0.0834504 -17.9226 2.35848 97.1352 8.75082 -16.8548 11.5481 -31.967 TIMING: 43150500 CPU: 18930.9, 0.00840347/step Wall: 18930.9, 0.00840347/step, 15.9888 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43150500 1876.7523 10383.1162 6921.1743 87.8018 -68149.8969 -426.5775 0.0000 0.0000 21971.3481 -27336.2818 310.4882 -49307.6299 -27166.4030 308.8116 143.5342 175.5652 310788.1526 23.8895 24.4207 LDB: ============= START OF LOAD BALANCING ============== 18934.8 LDB: ============== END OF LOAD BALANCING =============== 18934.8 LDB: =============== DONE WITH MIGRATION ================ 18934.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18935.1 LDB: Largest compute 138 load 0.038315 is 12.9% of average load 0.297667 LDB: Average compute 0.010252 is 3.4% of average load 0.297667 LDB: TIME 18935.1 LOAD: AVG 0.297667 MAX 0.322837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18935.1 LOAD: AVG 0.297667 MAX 0.322837 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18935.1 LOAD: AVG 0.297667 MAX 0.313791 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18935.1 LDB: =============== DONE WITH MIGRATION ================ 18935.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43151000 38.3529 34.2167 12.4711 34.2167 478.691 -401.08 12.4711 -401.08 429.452 GPRESSURE: 43151000 24.2799 -92.83 181.311 -64.2236 465.091 -328.236 -117.391 14.0033 549.913 PRESSAVG: 43151000 4.57353 -36.4519 -46.5158 -36.4519 4.9961 -24.2166 -46.5158 -24.2166 12.0279 GPRESSAVG: 43151000 6.29275 -36.9447 -47.1799 -37.0674 3.97018 -23.7282 -48.82 -20.8745 11.8407 TIMING: 43151000 CPU: 18935.1, 0.00842492/step Wall: 18935.1, 0.00842492/step, 16.0284 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43151000 1897.7382 10338.5084 6916.0112 81.5066 -67744.5111 -560.7547 0.0000 0.0000 21847.2945 -27224.2070 308.7352 -49071.5015 -27063.9656 309.7282 315.4989 346.4279 311804.9384 7.1992 7.3679 PRESSURE: 43151500 70.537 -364.938 -86.7656 -364.938 -263.005 26.9923 -86.7656 26.9923 95.4587 GPRESSURE: 43151500 -45.3748 -223.531 -136.459 -344.854 -115.517 -39.7187 -221.283 -67.7254 82.311 PRESSAVG: 43151500 -57.2785 -24.5074 -48.2203 -24.5074 49.1259 38.4724 -48.2203 38.4724 3.61281 GPRESSAVG: 43151500 -57.1366 -23.026 -48.9549 -22.6211 47.6711 38.0739 -48.1764 37.8495 1.60761 TIMING: 43151500 CPU: 18939.3, 0.00835126/step Wall: 18939.3, 0.00835126/step, 15.8871 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43151500 1848.8539 10358.9612 7000.9903 88.4186 -68209.4094 -469.4412 0.0000 0.0000 22005.3467 -27376.2800 310.9687 -49381.6267 -27200.0929 310.2531 -32.3364 -26.1935 310159.4087 -1.5133 -2.6193 PRESSURE: 43152000 -525.475 85.8599 158.971 85.8599 554.75 -61.9853 158.971 -61.9853 27.1673 GPRESSURE: 43152000 -428.353 37.065 121.42 -34.6564 513.086 -43.8438 -53.7714 -178.789 -23.1618 PRESSAVG: 43152000 -78.0102 24.1047 -49.6905 24.1047 42.9042 4.7286 -49.6905 4.7286 -0.718899 GPRESSAVG: 43152000 -79.0384 25.4001 -48.8514 24.6773 43.9628 5.22207 -50.5586 4.77177 2.23282 TIMING: 43152000 CPU: 18943.4, 0.00836272/step Wall: 18943.4, 0.00836272/step, 15.9078 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43152000 1919.1996 10261.7916 6895.9910 84.0293 -68183.9247 -370.4567 0.0000 0.0000 22127.1566 -27266.2132 312.6900 -49393.3698 -27097.9658 309.7216 18.8142 20.5236 310143.2272 -11.9417 -10.9476 LDB: ============= START OF LOAD BALANCING ============== 18948.2 LDB: ============== END OF LOAD BALANCING =============== 18948.2 LDB: =============== DONE WITH MIGRATION ================ 18948.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18948.5 LDB: Largest compute 952 load 0.038619 is 13.0% of average load 0.297489 LDB: Average compute 0.010231 is 3.4% of average load 0.297489 LDB: TIME 18948.5 LOAD: AVG 0.297489 MAX 0.318541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18948.5 LOAD: AVG 0.297489 MAX 0.318541 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18948.5 LOAD: AVG 0.297489 MAX 0.312905 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18948.5 LDB: =============== DONE WITH MIGRATION ================ 18948.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43152500 310.326 53.3692 -19.7247 53.3692 112.016 -363.207 -19.7247 -363.207 -139.021 GPRESSURE: 43152500 286.026 32.7739 -169.586 34.1357 169.064 -509.766 -22.6467 -157.178 -158.649 PRESSAVG: 43152500 49.2303 -1.09195 1.40215 -1.09195 -19.26 3.39357 1.40215 3.39357 -46.8803 GPRESSAVG: 43152500 49.7736 -0.535142 1.88205 -3.62331 -19.0034 2.41866 -0.67885 4.72693 -48.3688 TIMING: 43152500 CPU: 18947.6, 0.00838398/step Wall: 18947.6, 0.00838398/step, 15.947 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43152500 1919.4534 10380.8118 6913.1413 83.4704 -67985.4843 -520.4727 0.0000 0.0000 21655.7649 -27553.3151 306.0285 -49209.0801 -27387.2367 309.4306 94.4402 98.8136 310675.5344 -5.6367 -5.8662 PRESSURE: 43153000 530.824 498.037 4.26804 498.037 -12.368 285.147 4.26804 285.147 -155.19 GPRESSURE: 43153000 520.798 351.84 -52.7132 515.687 77.9747 247.908 -100.155 131.435 -204.699 PRESSAVG: 43153000 -51.2555 -3.69762 -15.0776 -3.69762 -1.64863 36.3435 -15.0776 36.3435 -1.19622 GPRESSAVG: 43153000 -52.0349 -4.38378 -15.1215 -4.0344 -0.88238 35.9325 -13.5043 36.6566 -0.782983 TIMING: 43153000 CPU: 18951.8, 0.00841368/step Wall: 18951.8, 0.00841368/step, 16.0023 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43153000 1883.7485 10410.9432 6829.6071 84.7277 -68082.4787 -481.5224 0.0000 0.0000 22095.7435 -27259.2311 312.2461 -49354.9746 -27082.6085 309.9988 121.0885 131.3579 310267.8846 -18.0334 -17.9001 PRESSURE: 43153500 -231.885 -409.188 142.809 -409.188 -23.0407 -50.7015 142.809 -50.7015 -132.578 GPRESSURE: 43153500 -86.9876 -444.803 157.452 -257.316 -37.114 14.283 105.982 59.058 -231.381 PRESSAVG: 43153500 -19.1239 -80.4566 -19.729 -80.4566 64.3056 25.1575 -19.729 25.1575 20.4602 GPRESSAVG: 43153500 -20.4114 -76.9818 -19.3029 -82.5622 65.3821 25.2097 -20.683 26.3908 20.2974 TIMING: 43153500 CPU: 18956.1, 0.00843105/step Wall: 18956.1, 0.00843105/step, 16.0342 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43153500 1896.7185 10377.2341 6834.7869 90.6261 -68028.2083 -434.5274 0.0000 0.0000 21779.4327 -27483.9374 307.7762 -49263.3701 -27325.1550 309.4145 -129.1679 -118.4941 311465.6292 21.8806 21.7560 LDB: ============= START OF LOAD BALANCING ============== 18961.6 LDB: ============== END OF LOAD BALANCING =============== 18961.6 LDB: =============== DONE WITH MIGRATION ================ 18961.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18962 LDB: Largest compute 952 load 0.038760 is 13.1% of average load 0.295866 LDB: Average compute 0.010167 is 3.4% of average load 0.295866 LDB: TIME 18962 LOAD: AVG 0.295866 MAX 0.316506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18962 LOAD: AVG 0.295866 MAX 0.316506 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18962 LOAD: AVG 0.295866 MAX 0.311826 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18962 LDB: =============== DONE WITH MIGRATION ================ 18962 Info: useSync: 1 useProxySync: 0 PRESSURE: 43154000 -554.688 -140.2 16.0283 -140.2 -315.137 223.731 16.0283 223.731 610.704 GPRESSURE: 43154000 -492.162 -147.758 -47.52 -250.961 -142.155 297.964 -29.4943 95.7054 442.901 PRESSAVG: 43154000 -30.9125 -90.8196 10.9901 -90.8196 41.6826 -25.4712 10.9901 -25.4712 18.7948 GPRESSAVG: 43154000 -31.9837 -92.0879 12.175 -91.2869 42.7378 -26.7526 9.01902 -25.2038 18.4503 TIMING: 43154000 CPU: 18960.3, 0.00840852/step Wall: 18960.3, 0.00840852/step, 15.9902 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43154000 1821.0249 10291.9845 6836.5772 81.5400 -67671.8174 -558.5767 0.0000 0.0000 21949.8771 -27249.3905 310.1848 -49199.2676 -27076.4164 309.4454 -86.3738 -63.8056 311960.9482 9.8550 9.7348 PRESSURE: 43154500 -151.47 35.9791 33.3914 35.9791 162.26 -348.657 33.3914 -348.657 138.785 GPRESSURE: 43154500 -114.786 -0.385589 -107.809 138.867 200.383 -412.814 -155.377 -165.221 104.262 PRESSAVG: 43154500 -4.65763 -45.7055 10.4131 -45.7055 -8.81136 -74.4509 10.4131 -74.4509 29.3895 GPRESSAVG: 43154500 -5.53214 -48.4 10.2066 -45.0231 -9.16057 -73.8062 9.24742 -73.3053 28.841 TIMING: 43154500 CPU: 18964.5, 0.00845312/step Wall: 18964.5, 0.00845311/step, 16.0738 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43154500 1827.9063 10324.2694 6880.0604 85.4745 -68151.2617 -402.1212 0.0000 0.0000 22142.0623 -27293.6101 312.9007 -49435.6724 -27121.4168 309.9627 49.8587 63.2862 311574.5143 5.3068 4.7161 WRITING COORDINATES TO DCD FILE AT STEP 43155000 WRITING COORDINATES TO RESTART FILE AT STEP 43155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43155000 34.1335 -244.195 -99.8873 -244.195 288.723 -162.981 -99.8873 -162.981 -381.267 GPRESSURE: 43155000 -55.7503 -188.323 -89.9782 -22.211 345.184 -243.112 -84.9043 -110.41 -314.111 PRESSAVG: 43155000 37.4891 -62.6533 52.4376 -62.6533 10.2998 -29.5481 52.4376 -29.5481 -7.43186 GPRESSAVG: 43155000 36.3419 -60.5692 52.5419 -62.4493 10.6537 -31.827 53.145 -28.5608 -7.24919 TIMING: 43155000 CPU: 18968.7, 0.00847534/step Wall: 18968.7, 0.00847534/step, 16.1149 hours remaining, 3839.140625 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: 43155000 1872.2249 10365.3300 6895.5824 91.2806 -67845.3498 -592.8980 0.0000 0.0000 21746.2621 -27467.5678 307.3074 -49213.8299 -27289.4630 309.8439 -19.4702 -8.2259 311295.3377 13.4524 13.2488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43155000 PRESSURE: 43155500 -14.6686 -439.793 -53.9576 -439.793 483.819 -281.687 -53.9576 -281.687 -154.613 GPRESSURE: 43155500 -101.481 -293.878 -253.702 -406.472 564.169 -270.74 41.9007 -219.346 -169.124 PRESSAVG: 43155500 13.4785 -19.271 -6.10044 -19.271 -13.6883 -13.0402 -6.10044 -13.0402 -24.8296 GPRESSAVG: 43155500 12.9629 -16.3931 -6.87135 -19.4122 -14.6397 -14.0536 -8.07692 -13.4333 -24.3625 TIMING: 43155500 CPU: 18972.9, 0.00836403/step Wall: 18972.9, 0.00836403/step, 15.9021 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43155500 1873.5584 10296.1860 6837.7101 89.5091 -68025.5727 -501.2180 0.0000 0.0000 21784.8305 -27644.9966 307.8524 -49429.8271 -27469.6623 307.8548 104.8458 97.8544 312404.5666 -8.3465 -8.6798 LDB: ============= START OF LOAD BALANCING ============== 18975.1 LDB: ============== END OF LOAD BALANCING =============== 18975.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18975.1 LDB: ============= START OF LOAD BALANCING ============== 18975.5 LDB: Largest compute 952 load 0.039904 is 13.4% of average load 0.297079 LDB: Average compute 0.010182 is 3.4% of average load 0.297079 LDB: TIME 18975.5 LOAD: AVG 0.297079 MAX 0.327005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18975.5 LOAD: AVG 0.297079 MAX 0.327005 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18975.5 LOAD: AVG 0.297079 MAX 0.313321 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18975.5 LDB: =============== DONE WITH MIGRATION ================ 18975.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43156000 -225.611 68.8285 -61.9168 68.8285 177.477 130.592 -61.9168 130.592 87.1482 GPRESSURE: 43156000 -151.858 -95.0088 77.4047 30.3257 136.971 200.148 148.035 79.8268 136.684 PRESSAVG: 43156000 11.2046 -39.3714 -0.995404 -39.3714 -25.5673 -19.9495 -0.995404 -19.9495 -15.3431 GPRESSAVG: 43156000 11.3132 -38.8424 -1.64497 -39.2603 -27.0245 -17.7216 -0.822258 -20.9891 -14.9702 TIMING: 43156000 CPU: 18977.1, 0.00838488/step Wall: 18977.1, 0.00838488/step, 15.9406 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43156000 1882.9762 10320.5036 6833.8233 82.7088 -67738.0796 -584.8997 0.0000 0.0000 21763.7497 -27439.2177 307.5545 -49202.9673 -27275.7281 308.5470 13.0045 40.5990 312456.7447 -9.9019 -10.2272 PRESSURE: 43156500 128.665 -594.048 -48.277 -594.048 -147.803 -476.879 -48.277 -476.879 -45.4872 GPRESSURE: 43156500 77.0204 -303.375 64.5795 -310.782 -270.975 -415.84 58.953 -254.263 139.447 PRESSAVG: 43156500 -61.3241 31.7757 18.7493 31.7757 -53.8629 -9.58734 18.7493 -9.58734 -2.21074 GPRESSAVG: 43156500 -60.5512 31.4223 18.0347 34.4168 -53.0149 -9.2715 17.1786 -5.37102 -3.85694 TIMING: 43156500 CPU: 18981.3, 0.00839802/step Wall: 18981.3, 0.00839802/step, 15.9644 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43156500 1825.0639 10247.9999 6817.6970 76.7248 -67693.9754 -606.2143 0.0000 0.0000 21971.6430 -27361.0611 310.4924 -49332.7041 -27180.8415 310.0776 -21.5418 -18.1691 311532.3767 -39.1326 -39.1410 PRESSURE: 43157000 -222.658 -146.44 267.974 -146.44 91.7441 367.719 267.974 367.719 -510.989 GPRESSURE: 43157000 -153.376 -394.715 59.741 -261.395 4.63372 306.378 261.204 277.87 -418.944 PRESSAVG: 43157000 -26.7384 -10.574 10.8128 -10.574 20.2147 -5.52655 10.8128 -5.52655 -5.94428 GPRESSAVG: 43157000 -24.9715 -10.2611 12.0572 -10.8387 20.4089 -5.25241 9.79885 -9.25914 -6.20076 TIMING: 43157000 CPU: 18985.5, 0.00834337/step Wall: 18985.5, 0.00834337/step, 15.8593 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43157000 1871.9080 10363.8065 6791.9027 75.3780 -67301.4921 -822.7634 0.0000 0.0000 21842.6907 -27178.5696 308.6701 -49021.2604 -27004.7921 309.1643 -213.9678 -189.2288 309937.4692 -4.1560 -3.5878 LDB: ============= START OF LOAD BALANCING ============== 18988.5 LDB: ============== END OF LOAD BALANCING =============== 18988.5 LDB: =============== DONE WITH MIGRATION ================ 18988.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18988.9 LDB: Largest compute 3189 load 0.038690 is 13.0% of average load 0.297662 LDB: Average compute 0.010210 is 3.4% of average load 0.297662 LDB: TIME 18988.9 LOAD: AVG 0.297662 MAX 0.32005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 18988.9 LOAD: AVG 0.297662 MAX 0.32005 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 18988.9 LOAD: AVG 0.297662 MAX 0.31374 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 18988.9 LDB: =============== DONE WITH MIGRATION ================ 18988.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43157500 -654.342 -201.358 192.251 -201.358 49.6169 370.91 192.251 370.91 115.592 GPRESSURE: 43157500 -514.39 -371.937 131.581 -83.049 50.6575 96.7269 127.254 271.922 -19.8619 PRESSAVG: 43157500 19.4192 24.0147 -64.1303 24.0147 -7.81009 9.08645 -64.1303 9.08645 -14.4929 GPRESSAVG: 43157500 19.1315 23.3623 -62.0993 26.3351 -9.09309 8.63478 -63.8712 8.68842 -14.4597 TIMING: 43157500 CPU: 18989.7, 0.00836851/step Wall: 18989.7, 0.00836851/step, 15.906 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43157500 1912.6238 10377.9636 6808.3982 88.7028 -67725.2103 -605.2139 0.0000 0.0000 21984.9871 -27157.7486 310.6810 -49142.7357 -26979.2410 311.2104 -163.0445 -161.1981 312340.5841 -0.9613 -1.4738 PRESSURE: 43158000 490.418 -152.613 219.904 -152.613 47.0568 18.8417 219.904 18.8417 -398.387 GPRESSURE: 43158000 428.948 -79.5964 207.911 6.13203 98.5123 -96.4955 247.015 -168.425 -326.161 PRESSAVG: 43158000 7.31171 38.2207 47.6811 38.2207 -22.4418 -22.9581 47.6811 -22.9581 0.935699 GPRESSAVG: 43158000 8.03727 38.9008 43.476 35.5288 -21.7013 -21.4457 50.0382 -24.502 1.55542 TIMING: 43158000 CPU: 18993.8, 0.00835656/step Wall: 18993.8, 0.00835656/step, 15.8821 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43158000 1849.8262 10352.0064 6805.1157 77.0158 -67793.6342 -519.7731 0.0000 0.0000 21855.9325 -27373.5108 308.8572 -49229.4432 -27201.9147 309.5357 46.3625 67.1001 310432.7616 -4.7315 -4.0362 PRESSURE: 43158500 -187.162 67.7176 -28.2561 67.7176 -113.247 -340.694 -28.2561 -340.694 -220.036 GPRESSURE: 43158500 -212.01 236.919 -87.496 214.685 -18.2565 -382.772 -440.003 -306.477 -189.393 PRESSAVG: 43158500 41.6054 43.9294 -30.9356 43.9294 6.44959 -42.7934 -30.9356 -42.7934 4.94623 GPRESSAVG: 43158500 40.1487 40.95 -32.299 42.8699 6.82507 -41.3401 -31.0819 -41.7616 4.48938 TIMING: 43158500 CPU: 18998, 0.00841081/step Wall: 18998, 0.00841081/step, 15.9841 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43158500 1910.0471 10342.6469 6872.7680 78.7525 -67572.5170 -750.2401 0.0000 0.0000 21959.8227 -27158.7198 310.3253 -49118.5425 -26992.5843 309.6932 -173.4815 -139.8866 309635.9317 17.6671 17.1544 LDB: ============= START OF LOAD BALANCING ============== 19002 LDB: ============== END OF LOAD BALANCING =============== 19002 LDB: =============== DONE WITH MIGRATION ================ 19002 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19002.3 LDB: Largest compute 2951 load 0.042511 is 14.3% of average load 0.297980 LDB: Average compute 0.010208 is 3.4% of average load 0.297980 LDB: TIME 19002.3 LOAD: AVG 0.29798 MAX 0.323619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19002.3 LOAD: AVG 0.29798 MAX 0.323619 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19002.3 LOAD: AVG 0.29798 MAX 0.314278 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19002.3 LDB: =============== DONE WITH MIGRATION ================ 19002.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43159000 -247.829 -222.678 316.868 -222.678 21.4438 -63.3364 316.868 -63.3364 96.6189 GPRESSURE: 43159000 -122.512 -210.126 349.115 -15.6666 -61.1356 -99.7778 256.583 -145.541 113.646 PRESSAVG: 43159000 11.5005 34.8003 40.5665 34.8003 -19.9944 18.8117 40.5665 18.8117 -9.16373 GPRESSAVG: 43159000 11.3961 33.6698 41.8576 34.2501 -20.4365 19.7408 40.7184 19.9508 -7.26467 TIMING: 43159000 CPU: 19002.3, 0.00844618/step Wall: 19002.3, 0.00844618/step, 16.0501 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43159000 1863.4399 10447.8434 6925.7782 91.8473 -67426.5594 -801.6326 0.0000 0.0000 21831.8742 -27067.4090 308.5172 -48899.2832 -26894.2416 310.9412 -43.2555 -23.3338 312128.2849 -5.8859 -5.4350 PRESSURE: 43159500 49.7061 -231.517 34.6799 -231.517 -499.322 -298.193 34.6799 -298.193 -141.461 GPRESSURE: 43159500 91.3958 -225.089 -28.2299 -279.919 -537.425 -375.529 -182.101 -210.084 0.621304 PRESSAVG: 43159500 -63.1067 -12.3781 -2.32491 -12.3781 43.7552 -61.648 -2.32491 -61.648 14.1683 GPRESSAVG: 43159500 -62.6559 -13.4185 -0.94177 -14.0601 44.3087 -60.722 -3.00099 -63.6537 15.1759 TIMING: 43159500 CPU: 19006.5, 0.00841646/step Wall: 19006.5, 0.00841646/step, 15.9924 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43159500 1869.4906 10409.2190 6818.9092 78.9875 -67566.9273 -668.1018 0.0000 0.0000 21896.9248 -27161.4981 309.4365 -49058.4228 -26978.0649 311.8618 -197.0255 -148.4692 312070.6220 -1.7277 -1.0571 WRITING COORDINATES TO DCD FILE AT STEP 43160000 WRITING COORDINATES TO RESTART FILE AT STEP 43160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43160000 5.56883 617.128 194.921 617.128 -264.569 162.233 194.921 162.233 398.568 GPRESSURE: 43160000 -49.7474 371.863 135.869 521.518 -97.2897 70.0347 -112.916 112.533 393.139 PRESSAVG: 43160000 -9.52217 21.2556 48.6858 21.2556 9.86351 -13.0657 48.6858 -13.0657 -16.4621 GPRESSAVG: 43160000 -8.24667 20.1796 48.5223 22.3557 10.9968 -16.9796 46.1801 -12.7479 -17.4235 TIMING: 43160000 CPU: 19010.7, 0.00840473/step Wall: 19010.7, 0.00840473/step, 15.969 hours remaining, 3839.140625 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: 43160000 1872.7304 10299.4897 6896.3909 78.1770 -67785.5903 -470.5703 0.0000 0.0000 21874.7417 -27234.6309 309.1230 -49109.3726 -27056.3269 310.1781 46.5228 82.0341 311592.8185 -5.3736 -4.8911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43160000 LDB: ============= START OF LOAD BALANCING ============== 19015.4 LDB: ============== END OF LOAD BALANCING =============== 19015.4 LDB: =============== DONE WITH MIGRATION ================ 19015.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19015.8 LDB: Largest compute 952 load 0.039033 is 13.2% of average load 0.296239 LDB: Average compute 0.010187 is 3.4% of average load 0.296239 LDB: TIME 19015.8 LOAD: AVG 0.296239 MAX 0.318759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19015.8 LOAD: AVG 0.296239 MAX 0.318759 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19015.8 LOAD: AVG 0.296239 MAX 0.312217 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19015.8 LDB: =============== DONE WITH MIGRATION ================ 19015.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43160500 202.237 156.203 198.68 156.203 275.553 -111.223 198.68 -111.223 82.2571 GPRESSURE: 43160500 244.693 182.062 179.367 211.37 225.554 -89.0048 -55.1727 -117.364 49.3819 PRESSAVG: 43160500 10.9861 -0.0972107 11.4742 -0.0972107 9.15293 -5.87279 11.4742 -5.87279 -12.5378 GPRESSAVG: 43160500 8.66702 -0.0423333 10.7803 1.04504 7.90895 -4.92356 9.08077 -8.62308 -11.3965 TIMING: 43160500 CPU: 19014.9, 0.00842112/step Wall: 19014.9, 0.00842112/step, 15.999 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43160500 1863.1578 10440.4232 6889.3165 84.4287 -67715.3671 -542.5921 0.0000 0.0000 22004.2163 -26976.4167 310.9527 -48980.6330 -26801.2956 310.8390 186.6825 173.2096 310045.7574 2.5337 1.7265 PRESSURE: 43161000 392.96 -159.523 235.117 -159.523 -13.3396 -10.1502 235.117 -10.1502 284.446 GPRESSURE: 43161000 491.327 -140.774 132.469 -25.0029 -121.185 -37.844 270.04 -73.4478 346.25 PRESSAVG: 43161000 27.1614 -20.0247 22.1936 -20.0247 -40.2885 59.0223 22.1936 59.0223 -2.78483 GPRESSAVG: 43161000 27.7737 -19.8793 23.3441 -18.4582 -40.5967 58.4049 22.9205 62.0084 -2.84949 TIMING: 43161000 CPU: 19019.1, 0.00843945/step Wall: 19019.1, 0.00843945/step, 16.0326 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43161000 1834.2216 10320.1071 6881.9987 86.7725 -67600.4172 -733.8517 0.0000 0.0000 22052.1871 -27158.9820 311.6306 -49211.1690 -26997.8861 311.2170 221.3556 238.7974 310371.8580 -5.3040 -5.2242 PRESSURE: 43161500 -774.759 7.8677 32.9602 7.8677 -200.017 274.326 32.9602 274.326 272.595 GPRESSURE: 43161500 -669.346 3.64164 67.3535 -37.9342 -269.78 241.908 -167.146 165.074 316.025 PRESSAVG: 43161500 59.4829 -37.3776 -41.6645 -37.3776 -94.1631 40.0903 -41.6645 40.0903 -4.04458 GPRESSAVG: 43161500 59.6586 -38.0019 -39.3327 -38.5901 -94.7546 37.323 -43.0737 39.0877 -3.53946 TIMING: 43161500 CPU: 19023.3, 0.00846063/step Wall: 19023.3, 0.00846063/step, 16.0717 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43161500 1876.7136 10364.2258 6845.6088 73.1235 -67853.6769 -564.3277 0.0000 0.0000 22109.0398 -27149.2931 312.4340 -49258.3329 -26975.0404 311.8164 -234.0605 -207.7003 310427.7456 -12.9083 -12.8785 LDB: ============= START OF LOAD BALANCING ============== 19028.9 LDB: ============== END OF LOAD BALANCING =============== 19028.9 LDB: =============== DONE WITH MIGRATION ================ 19028.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19029.3 LDB: Largest compute 754 load 0.037678 is 12.7% of average load 0.297464 LDB: Average compute 0.010213 is 3.4% of average load 0.297464 LDB: TIME 19029.3 LOAD: AVG 0.297464 MAX 0.319625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19029.3 LOAD: AVG 0.297464 MAX 0.319625 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19029.3 LOAD: AVG 0.297464 MAX 0.313416 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19029.3 LDB: =============== DONE WITH MIGRATION ================ 19029.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43162000 396.961 -86.3669 167.654 -86.3669 -194.935 -61.8882 167.654 -61.8882 -307.751 GPRESSURE: 43162000 273.58 -146.343 121.196 -124.177 -92.0509 36.8996 246.823 -238.158 -238.946 PRESSAVG: 43162000 66.9865 8.55689 83.8911 8.55689 -56.4577 53.1944 83.8911 53.1944 -0.9281 GPRESSAVG: 43162000 68.2697 7.82212 83.7904 9.21253 -55.5144 53.6886 87.5615 51.6195 -0.709005 TIMING: 43162000 CPU: 19027.6, 0.00847909/step Wall: 19027.6, 0.00847909/step, 16.1056 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43162000 1881.6416 10460.4522 6854.4746 79.6619 -67708.0891 -571.5900 0.0000 0.0000 21902.2366 -27101.2123 309.5116 -49003.4488 -26933.1113 311.1369 -35.2419 -19.1388 311043.7427 3.2002 4.0154 PRESSURE: 43162500 -439.142 88.644 0.420805 88.644 -97.3595 -224.798 0.420805 -224.798 -21.0029 GPRESSURE: 43162500 -389.443 -161.256 47.6121 157.668 -234.274 -199.544 -70.8116 -259.949 92.4986 PRESSAVG: 43162500 -10.559 28.0796 28.9284 28.0796 -41.5395 19.7515 28.9284 19.7515 3.52423 GPRESSAVG: 43162500 -9.47938 27.3252 30.0436 27.6215 -40.9417 19.4878 29.0286 18.7731 4.62765 TIMING: 43162500 CPU: 19031.8, 0.00840329/step Wall: 19031.8, 0.00840329/step, 15.9604 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43162500 1914.4079 10409.3387 6854.0809 94.8274 -67762.7660 -573.8004 0.0000 0.0000 22017.5885 -27046.3231 311.1417 -49063.9115 -26875.6952 311.6547 -185.8349 -177.0729 312039.0103 -16.1914 -15.2645 PRESSURE: 43163000 259.724 1.26302 27.142 1.26302 118.92 -145.59 27.142 -145.59 -115.906 GPRESSURE: 43163000 305.134 161.219 115.109 -25.8988 142.361 -19.6053 168.855 82.8476 -183.345 PRESSAVG: 43163000 3.12376 -18.8198 29.4594 -18.8198 -29.623 -20.2479 29.4594 -20.2479 8.84802 GPRESSAVG: 43163000 4.82759 -19.1628 29.5815 -19.4932 -30.5326 -22.7224 31.1224 -17.5501 7.13888 TIMING: 43163000 CPU: 19036, 0.00837422/step Wall: 19036, 0.00837422/step, 15.904 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43163000 1847.5669 10319.1634 6792.3785 80.0687 -67918.4444 -554.0129 0.0000 0.0000 22011.3480 -27421.9318 311.0535 -49433.2799 -27241.8948 310.8097 87.5794 88.0499 310877.0144 -5.8837 -6.1887 PRESSURE: 43163500 323.981 -6.7077 -103.66 -6.7077 652.421 -1.95735 -103.66 -1.95735 193.616 GPRESSURE: 43163500 288.588 168.167 -153.074 -151.518 700.541 72.7595 69.8039 -115.585 281.522 PRESSAVG: 43163500 21.6508 -37.3541 -11.6629 -37.3541 20.7604 9.5379 -11.6629 9.5379 -5.99219 GPRESSAVG: 43163500 21.7371 -35.0692 -12.2547 -36.9302 21.1004 9.1616 -10.9278 7.90852 -7.67908 TIMING: 43163500 CPU: 19040.1, 0.00835661/step Wall: 19040.1, 0.00835661/step, 15.8694 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43163500 1854.9211 10423.3323 6873.6868 81.4064 -67878.9473 -506.4424 0.0000 0.0000 21846.5916 -27305.4517 308.7252 -49152.0433 -27125.2914 309.7020 390.0059 423.5505 311257.2404 12.1397 11.7195 LDB: ============= START OF LOAD BALANCING ============== 19042.4 LDB: ============== END OF LOAD BALANCING =============== 19042.4 LDB: =============== DONE WITH MIGRATION ================ 19042.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19042.7 LDB: Largest compute 127 load 0.040683 is 13.6% of average load 0.298089 LDB: Average compute 0.010234 is 3.4% of average load 0.298089 LDB: TIME 19042.7 LOAD: AVG 0.298089 MAX 0.322637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19042.7 LOAD: AVG 0.298089 MAX 0.322637 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19042.7 LOAD: AVG 0.298089 MAX 0.313507 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19042.7 LDB: =============== DONE WITH MIGRATION ================ 19042.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43164000 8.78034 252.288 64.4862 252.288 -415.345 181.661 64.4862 181.661 109.252 GPRESSURE: 43164000 14.6144 165.307 51.0395 48.5201 -311.939 297.152 34.6828 117.371 -4.90763 PRESSAVG: 43164000 27.3274 4.57606 17.2299 4.57606 -7.80732 7.43714 17.2299 7.43714 3.24858 GPRESSAVG: 43164000 26.4501 3.42706 16.1101 3.18803 -7.34873 8.31816 16.3379 7.26995 3.76203 TIMING: 43164000 CPU: 19044.3, 0.00840412/step Wall: 19044.3, 0.00840412/step, 15.9585 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43164000 1876.8559 10336.2704 6876.7376 83.5329 -68099.5011 -583.1412 0.0000 0.0000 21877.2351 -27632.0104 309.1583 -49509.2455 -27456.1431 308.9323 -99.1040 -100.7440 311220.3032 7.5896 7.6211 PRESSURE: 43164500 319.339 407.377 -31.814 407.377 45.1991 -136.869 -31.814 -136.869 291.245 GPRESSURE: 43164500 272.32 386.007 -122.483 508.827 120.085 -52.172 -13.0334 -105.97 243.773 PRESSAVG: 43164500 39.7221 19.1775 -43.4979 19.1775 21.0495 0.663141 -43.4979 0.663141 -9.79179 GPRESSAVG: 43164500 39.0315 17.4882 -43.6348 20.4136 23.1761 0.10455 -43.4003 0.415814 -10.0051 TIMING: 43164500 CPU: 19048.5, 0.00836319/step Wall: 19048.5, 0.00836319/step, 15.8796 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43164500 1818.8662 10270.1745 6910.2976 85.9040 -67920.6010 -521.6014 0.0000 0.0000 21952.8021 -27404.1580 310.2261 -49356.9601 -27229.2075 308.6357 218.5945 212.0592 309807.1628 16.9932 17.4008 WRITING COORDINATES TO DCD FILE AT STEP 43165000 WRITING COORDINATES TO RESTART FILE AT STEP 43165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43165000 22.3529 -116.872 0.545825 -116.872 553.444 423.81 0.545825 423.81 -58.4209 GPRESSURE: 43165000 83.6341 -4.37245 264.882 46.5928 560.456 378.357 -55.0925 594.135 -138.032 PRESSAVG: 43165000 25.385 98.3424 -6.85667 98.3424 3.86283 66.5007 -6.85667 66.5007 -33.3928 GPRESSAVG: 43165000 25.5148 96.4613 -6.85849 99.2405 3.65983 67.4818 -6.66134 67.1668 -33.5421 TIMING: 43165000 CPU: 19052.7, 0.00840994/step Wall: 19052.7, 0.00840994/step, 15.9672 hours remaining, 3839.140625 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: 43165000 1838.7328 10290.7602 6902.6389 81.3732 -67800.9860 -492.9276 0.0000 0.0000 22080.7284 -27099.6802 312.0339 -49180.4085 -26924.1981 311.0157 172.4585 168.6860 310704.5986 -1.3816 -1.4558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43165000 LDB: ============= START OF LOAD BALANCING ============== 19055.8 LDB: ============== END OF LOAD BALANCING =============== 19055.8 LDB: =============== DONE WITH MIGRATION ================ 19055.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19056.1 LDB: Largest compute 2936 load 0.038484 is 13.0% of average load 0.296310 LDB: Average compute 0.010173 is 3.4% of average load 0.296310 LDB: TIME 19056.1 LOAD: AVG 0.29631 MAX 0.317368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19056.1 LOAD: AVG 0.29631 MAX 0.317368 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19056.1 LOAD: AVG 0.29631 MAX 0.312531 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19056.1 LDB: =============== DONE WITH MIGRATION ================ 19056.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43165500 361.665 -322.858 -140.296 -322.858 266.31 -326.405 -140.296 -326.405 75.9447 GPRESSURE: 43165500 385.214 -101.38 -204.466 -172.659 289.132 -118.432 -103.346 -301.788 174.277 PRESSAVG: 43165500 -66.5869 -9.07733 30.0449 -9.07733 -1.34714 60.5896 30.0449 60.5896 -4.57728 GPRESSAVG: 43165500 -67.4062 -8.69668 28.3589 -8.85127 -1.67117 61.3228 31.3553 59.2947 -2.93838 TIMING: 43165500 CPU: 19056.9, 0.00842085/step Wall: 19056.9, 0.00842084/step, 15.9867 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43165500 1867.0973 10342.3655 6870.5335 76.9063 -67476.6409 -612.8816 0.0000 0.0000 21917.2124 -27015.4075 309.7232 -48932.6200 -26850.2656 311.0877 234.6397 282.8740 312135.3157 -24.1704 -24.0053 PRESSURE: 43166000 187.006 253.742 585.529 253.742 627.545 -79.1562 585.529 -79.1562 -111.474 GPRESSURE: 43166000 128.182 60.4441 611.081 134.368 663.016 -33.4274 517.157 -52.7997 -27.2603 PRESSAVG: 43166000 25.1405 -3.7484 -32.8559 -3.7484 -23.8729 -55.148 -32.8559 -55.148 9.11075 GPRESSAVG: 43166000 26.2454 -4.33529 -31.6846 -4.18744 -24.4697 -55.0005 -32.5106 -55.7038 9.16983 TIMING: 43166000 CPU: 19061.1, 0.00837257/step Wall: 19061.1, 0.00837258/step, 15.8939 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43166000 1859.3229 10326.4522 6922.5875 77.3881 -67925.4123 -528.4618 0.0000 0.0000 21947.4552 -27320.6683 310.1506 -49268.1235 -27154.6719 310.9525 234.3591 254.6457 310826.0307 3.4595 3.6485 PRESSURE: 43166500 -82.6295 -47.0994 -215.995 -47.0994 -219.074 72.3303 -215.995 72.3303 5.26422 GPRESSURE: 43166500 -40.0281 -108.202 -270.346 -50.4202 -255.845 -24.1047 -134.888 156.765 63.8259 PRESSAVG: 43166500 -23.9745 -27.0132 -30.48 -27.0132 -1.41837 42.0155 -30.48 42.0155 -11.8633 GPRESSAVG: 43166500 -22.7246 -30.5702 -31.2009 -25.9969 -1.5172 42.7603 -31.5068 43.3139 -11.7171 TIMING: 43166500 CPU: 19065.4, 0.0084827/step Wall: 19065.4, 0.0084827/step, 16.1018 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43166500 1877.9969 10307.1057 6880.0318 86.5203 -67802.6417 -687.5384 0.0000 0.0000 21696.4267 -27642.0986 306.6032 -49338.5253 -27476.1533 309.5920 -98.8132 -77.3490 310590.0047 -12.4187 -11.9863 LDB: ============= START OF LOAD BALANCING ============== 19069.3 LDB: ============== END OF LOAD BALANCING =============== 19069.3 LDB: =============== DONE WITH MIGRATION ================ 19069.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19069.7 LDB: Largest compute 127 load 0.039210 is 13.1% of average load 0.298485 LDB: Average compute 0.010239 is 3.4% of average load 0.298485 LDB: TIME 19069.7 LOAD: AVG 0.298485 MAX 0.320326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19069.7 LOAD: AVG 0.298485 MAX 0.320326 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19069.7 LOAD: AVG 0.298485 MAX 0.314559 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19069.7 LDB: =============== DONE WITH MIGRATION ================ 19069.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43167000 24.7194 265.044 -330.049 265.044 -161.769 213.251 -330.049 213.251 -828.177 GPRESSURE: 43167000 53.5838 295.726 -374.739 452.627 -263.183 -14.1651 -197.888 378.247 -727.689 PRESSAVG: 43167000 0.938468 -21.9779 -27.3204 -21.9779 54.4916 -12.4394 -27.3204 -12.4394 -10.3603 GPRESSAVG: 43167000 2.30633 -20.5156 -28.1745 -21.2255 55.2726 -13.0815 -28.74 -11.6626 -9.37071 TIMING: 43167000 CPU: 19069.6, 0.00854196/step Wall: 19069.6, 0.00854196/step, 16.2131 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43167000 1878.6959 10491.8600 6785.3731 84.7747 -67708.8118 -677.7621 0.0000 0.0000 21565.8002 -27580.0699 304.7572 -49145.8701 -27414.7085 309.4378 -321.7421 -312.4295 310837.9030 15.0233 16.0694 PRESSURE: 43167500 268.433 244.616 333.404 244.616 -319.869 -76.3276 333.404 -76.3276 -447.592 GPRESSURE: 43167500 123.398 395.085 268.105 129.335 -373.277 -184.757 240.261 -121.244 -289.385 PRESSAVG: 43167500 28.7172 -10.377 -2.89277 -10.377 -10.2247 -14.1981 -2.89277 -14.1981 -22.6329 GPRESSAVG: 43167500 27.9562 -10.0971 -5.20611 -8.80289 -11.4715 -11.3842 -5.46644 -16.2109 -20.8624 TIMING: 43167500 CPU: 19073.9, 0.00845628/step Wall: 19073.9, 0.00845628/step, 16.0493 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43167500 1907.0568 10272.0720 6828.7986 73.1763 -67827.4446 -585.6611 0.0000 0.0000 21941.5045 -27390.4976 310.0665 -49332.0021 -27214.4751 308.9133 -166.3426 -179.7549 310594.7077 -1.3801 -1.4592 PRESSURE: 43168000 -12.7245 78.8146 -227.915 78.8146 595.502 304.637 -227.915 304.637 -10.6025 GPRESSURE: 43168000 -106.541 -91.6757 -358.775 66.1277 728.867 213.718 -87.341 338.867 36.5252 PRESSAVG: 43168000 16.8333 -46.4173 7.21491 -46.4173 -13.9657 8.78887 7.21491 8.78887 -2.54184 GPRESSAVG: 43168000 17.0348 -49.0986 6.14515 -45.1757 -13.1613 6.88589 7.01124 9.96561 -2.71981 TIMING: 43168000 CPU: 19078.1, 0.00846407/step Wall: 19078.1, 0.00846407/step, 16.0629 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43168000 1887.1395 10386.5608 6815.9578 95.6542 -67805.0426 -771.5446 0.0000 0.0000 22113.1052 -27278.1697 312.4915 -49391.2748 -27101.6929 309.6656 190.7249 219.6171 309184.0252 0.1086 0.3846 LDB: ============= START OF LOAD BALANCING ============== 19082.9 LDB: ============== END OF LOAD BALANCING =============== 19082.9 LDB: =============== DONE WITH MIGRATION ================ 19082.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19083.2 LDB: Largest compute 134 load 0.038906 is 13.0% of average load 0.298466 LDB: Average compute 0.010240 is 3.4% of average load 0.298466 LDB: TIME 19083.2 LOAD: AVG 0.298466 MAX 0.324431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19083.2 LOAD: AVG 0.298466 MAX 0.324431 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19083.2 LOAD: AVG 0.298466 MAX 0.314642 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19083.2 LDB: =============== DONE WITH MIGRATION ================ 19083.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43168500 335.685 -431.026 30.7423 -431.026 -700.794 -193.2 30.7423 -193.2 -235.932 GPRESSURE: 43168500 241.13 -289.631 -121.965 -414.805 -582.876 -268.047 62.2473 -171.731 -207.41 PRESSAVG: 43168500 22.9082 -39.2402 -13.2918 -39.2402 -1.09436 -5.12921 -13.2918 -5.12921 18.5611 GPRESSAVG: 43168500 22.293 -40.1822 -12.4548 -42.6715 -0.426902 -5.73053 -13.558 -3.82728 18.3174 TIMING: 43168500 CPU: 19082.3, 0.00848026/step Wall: 19082.3, 0.00848026/step, 16.0925 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43168500 1870.6166 10525.1579 6833.6901 87.3794 -68076.3682 -583.3043 0.0000 0.0000 22017.6759 -27325.1525 311.1429 -49342.8284 -27149.3297 310.8425 -200.3471 -183.0520 310153.3233 13.4583 13.3945 PRESSURE: 43169000 -248.314 69.3837 -236.361 69.3837 -371.488 484.379 -236.361 484.379 -118.268 GPRESSURE: 43169000 -195.275 233.486 -188.714 36.2962 -368.666 528.751 -356.991 431.494 -128.359 PRESSAVG: 43169000 13.02 -57.2546 4.56565 -57.2546 28.0174 -34.8317 4.56565 -34.8317 -9.99423 GPRESSAVG: 43169000 12.6379 -57.0136 6.30209 -58.0147 28.5921 -33.4102 4.96141 -36.0507 -9.83252 TIMING: 43169000 CPU: 19086.5, 0.00839165/step Wall: 19086.5, 0.00839165/step, 15.9232 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43169000 1818.7495 10381.1398 6819.8919 78.3717 -67902.6482 -772.1690 0.0000 0.0000 21866.7429 -27709.9213 309.0100 -49576.6642 -27532.6006 310.9108 -246.0233 -230.7668 309956.0984 10.3477 10.4658 PRESSURE: 43169500 -644.086 51.8302 41.8103 51.8302 -667.512 -263.315 41.8103 -263.315 361.866 GPRESSURE: 43169500 -738.199 -40.1159 -77.1117 -60.9323 -437.93 -0.478972 136.385 -16.5856 306.033 PRESSAVG: 43169500 -9.02748 4.05987 -70.8753 4.05987 14.4789 23.1112 -70.8753 23.1112 7.21393 GPRESSAVG: 43169500 -7.3411 1.52991 -71.976 2.49263 14.0407 23.5347 -71.0206 23.2883 6.69512 TIMING: 43169500 CPU: 19090.7, 0.00840432/step Wall: 19090.7, 0.00840432/step, 15.946 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43169500 1859.8079 10475.2771 6801.1707 84.9516 -67575.2417 -864.2693 0.0000 0.0000 21977.1242 -27241.1797 310.5698 -49218.3039 -27062.9043 310.5339 -316.5777 -290.0322 311371.4820 4.2218 4.4649 LDB: ============= START OF LOAD BALANCING ============== 19096.3 LDB: ============== END OF LOAD BALANCING =============== 19096.3 LDB: =============== DONE WITH MIGRATION ================ 19096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19096.7 LDB: Largest compute 754 load 0.039107 is 13.2% of average load 0.297136 LDB: Average compute 0.010205 is 3.4% of average load 0.297136 LDB: TIME 19096.7 LOAD: AVG 0.297136 MAX 0.316111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19096.7 LOAD: AVG 0.297136 MAX 0.316111 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19096.7 LOAD: AVG 0.297136 MAX 0.312703 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19096.7 LDB: =============== DONE WITH MIGRATION ================ 19096.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43170000 WRITING COORDINATES TO RESTART FILE AT STEP 43170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43170000 80.278 163.895 343.516 163.895 373.044 -333.432 343.516 -333.432 373.894 GPRESSURE: 43170000 74.4375 121.509 413.245 29.6636 315.355 -346.313 198.974 4.11046 445.77 PRESSAVG: 43170000 25.2054 6.30675 52.9455 6.30675 9.79811 -49.9222 52.9455 -49.9222 30.706 GPRESSAVG: 43170000 24.7603 4.57704 52.166 7.55784 13.6037 -50.0959 55.9284 -48.6053 30.5842 TIMING: 43170000 CPU: 19095, 0.0085314/step Wall: 19095, 0.0085314/step, 16.186 hours remaining, 3839.140625 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: 43170000 1894.9650 10404.6303 6780.7678 81.4564 -67679.9214 -634.0308 0.0000 0.0000 21926.1097 -27226.0232 309.8489 -49152.1329 -27046.2462 310.5557 275.7388 278.5209 309980.0402 21.9032 22.9827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43170000 PRESSURE: 43170500 36.4938 -56.7814 -315.653 -56.7814 54.5839 -50.6173 -315.653 -50.6173 181.371 GPRESSURE: 43170500 47.6852 -11.4339 -272.597 -26.7779 23.4443 38.0297 -105.08 81.398 220.656 PRESSAVG: 43170500 -14.8508 32.6501 -19.0648 32.6501 -22.0622 57.5348 -19.0648 57.5348 11.5272 GPRESSAVG: 43170500 -12.8582 33.0745 -20.3783 31.9089 -21.516 56.508 -19.1877 56.3049 11.9138 TIMING: 43170500 CPU: 19099.2, 0.00840066/step Wall: 19099.2, 0.00840066/step, 15.9367 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43170500 1867.9187 10311.3368 6786.3660 77.5057 -67922.2801 -574.5804 0.0000 0.0000 22157.5229 -27296.2104 313.1191 -49453.7333 -27119.4888 310.7286 90.8162 97.2619 310920.6073 -8.4619 -7.4868 PRESSURE: 43171000 143.568 265.166 -1.89658 265.166 147.069 178.551 -1.89658 178.551 549.607 GPRESSURE: 43171000 317.677 273.069 188.459 246.098 -108.634 163.203 -167.993 199.507 613.1 PRESSAVG: 43171000 19.1649 21.2315 -109.332 21.2315 -0.496925 12.5609 -109.332 12.5609 11.7227 GPRESSAVG: 43171000 18.7404 21.3671 -106.822 21.5481 0.461985 12.7216 -107.347 12.3328 13.001 TIMING: 43171000 CPU: 19103.4, 0.00832516/step Wall: 19103.4, 0.00832516/step, 15.7924 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43171000 1817.2693 10343.9596 6812.8847 71.3735 -67671.6723 -651.6327 0.0000 0.0000 22096.0628 -27181.7550 312.2506 -49277.8179 -27011.7810 311.6836 280.0815 274.0476 310159.9390 10.1302 10.7345 PRESSURE: 43171500 76.2171 -159.3 100.297 -159.3 104.311 16.1311 100.297 16.1311 280.157 GPRESSURE: 43171500 312.86 -289.156 188.265 -135.262 37.6293 59.9781 45.1762 51.5102 112.726 PRESSAVG: 43171500 61.5474 -26.7911 -50.5492 -26.7911 -51.7696 10.2165 -50.5492 10.2165 -19.4335 GPRESSAVG: 43171500 63.2168 -27.5302 -52.5243 -26.7394 -52.3273 9.01036 -52.6 9.2791 -20.3933 TIMING: 43171500 CPU: 19107.5, 0.00835157/step Wall: 19107.5, 0.00835157/step, 15.8413 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43171500 1873.3919 10229.8531 6816.5153 85.2845 -68003.5171 -471.8144 0.0000 0.0000 22078.8915 -27391.3951 312.0080 -49470.2867 -27219.0228 310.8003 153.5618 154.4053 310512.7802 -3.2186 -3.1680 LDB: ============= START OF LOAD BALANCING ============== 19109.8 LDB: ============== END OF LOAD BALANCING =============== 19109.8 LDB: =============== DONE WITH MIGRATION ================ 19109.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19110.1 LDB: Largest compute 2936 load 0.041006 is 13.8% of average load 0.297604 LDB: Average compute 0.010231 is 3.4% of average load 0.297604 LDB: TIME 19110.1 LOAD: AVG 0.297604 MAX 0.320529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19110.1 LOAD: AVG 0.297604 MAX 0.320529 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19110.1 LOAD: AVG 0.297604 MAX 0.31376 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19110.1 LDB: =============== DONE WITH MIGRATION ================ 19110.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43172000 -495.559 -21.1881 -116.51 -21.1881 -896.235 368.281 -116.51 368.281 -513.069 GPRESSURE: 43172000 -579.053 -207.862 -100.371 -89.5414 -738.804 459.089 -40.3408 152.228 -509.135 PRESSAVG: 43172000 82.6654 -63.9934 -40.6453 -63.9934 -88.0424 -15.0004 -40.6453 -15.0004 9.47358 GPRESSAVG: 43172000 82.248 -64.1059 -41.3669 -63.9821 -87.6944 -14.4727 -40.425 -14.6215 9.19157 TIMING: 43172000 CPU: 19111.8, 0.0084333/step Wall: 19111.8, 0.0084333/step, 15.9952 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43172000 1865.8884 10299.6685 6854.7672 87.9155 -67890.9592 -617.0596 0.0000 0.0000 21805.1360 -27594.6431 308.1394 -49399.7791 -27418.7571 310.0983 -634.9540 -608.9971 311619.5290 1.3655 1.2484 PRESSURE: 43172500 -506.39 -480.562 -109.107 -480.562 -144.969 -373.916 -109.107 -373.916 -270.043 GPRESSURE: 43172500 -566.159 -424.225 -245.211 -381.06 -44.2329 -259.713 -261.062 -209.448 -177.17 PRESSAVG: 43172500 37.2661 -31.985 14.0698 -31.985 -61.0323 13.1862 14.0698 13.1862 1.50681 GPRESSAVG: 43172500 36.9073 -31.0188 14.588 -33.2304 -58.9417 14.847 12.1248 14.1476 1.72249 TIMING: 43172500 CPU: 19115.9, 0.00837488/step Wall: 19115.9, 0.00837488/step, 15.8832 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43172500 1900.7678 10208.0643 6860.2115 90.9508 -67922.9516 -535.8582 0.0000 0.0000 21776.7026 -27622.1128 307.7376 -49398.8154 -27443.4309 309.3453 -307.1339 -262.5205 311582.3179 -7.4198 -6.7706 PRESSURE: 43173000 -344.484 -145.857 78.7831 -145.857 -579.518 252.573 78.7831 252.573 -199.27 GPRESSURE: 43173000 -481.612 -125.311 -19.7653 -116.611 -375.717 320.565 -131.792 55.6263 -168.646 PRESSAVG: 43173000 -86.9191 -8.192 0.928813 -8.192 124.488 30.5183 0.928813 30.5183 27.5788 GPRESSAVG: 43173000 -86.8134 -7.85949 1.39939 -8.79949 123.435 29.8892 2.76711 29.1801 27.8368 TIMING: 43173000 CPU: 19120.1, 0.00839741/step Wall: 19120.1, 0.00839741/step, 15.9248 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43173000 1902.3544 10294.3849 6851.7955 79.7746 -67982.9092 -589.0500 0.0000 0.0000 21972.8744 -27470.7756 310.5098 -49443.6500 -27296.1458 309.3865 -374.4242 -341.9920 312094.3674 21.7158 21.4863 LDB: ============= START OF LOAD BALANCING ============== 19123.2 LDB: ============== END OF LOAD BALANCING =============== 19123.2 LDB: =============== DONE WITH MIGRATION ================ 19123.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19123.5 LDB: Largest compute 127 load 0.040980 is 13.8% of average load 0.296910 LDB: Average compute 0.010226 is 3.4% of average load 0.296910 LDB: TIME 19123.5 LOAD: AVG 0.29691 MAX 0.317348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19123.5 LOAD: AVG 0.29691 MAX 0.317348 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19123.5 LOAD: AVG 0.29691 MAX 0.312895 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19123.6 LDB: =============== DONE WITH MIGRATION ================ 19123.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43173500 -160.393 -103.027 67.3285 -103.027 -323.84 29.2528 67.3285 29.2528 680.928 GPRESSURE: 43173500 -52.2228 -192.333 56.5649 107.044 -282.149 14.3178 153.281 293.899 547.095 PRESSAVG: 43173500 -74.7229 16.063 1.34979 16.063 -19.1386 46.428 1.34979 46.428 -28.5852 GPRESSAVG: 43173500 -72.7305 15.2996 1.95287 16.9572 -18.7117 47.2732 1.27654 49.1509 -30.522 TIMING: 43173500 CPU: 19124.3, 0.00835924/step Wall: 19124.3, 0.00835923/step, 15.8512 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43173500 1878.0171 10436.4043 6873.2258 84.9401 -68186.7244 -426.9704 0.0000 0.0000 21893.1115 -27447.9959 309.3826 -49341.1074 -27281.2908 309.8315 65.5649 70.9080 311651.6979 -40.8156 -40.6547 PRESSURE: 43174000 -344.872 -249.064 148.591 -249.064 -271.803 70.3992 148.591 70.3992 227.55 GPRESSURE: 43174000 -334.649 -406.764 -162.204 -197.669 -146.542 -172.674 -192.288 128.348 189.324 PRESSAVG: 43174000 -8.73645 -32.4069 -19.9487 -32.4069 54.8966 3.54467 -19.9487 3.54467 -0.632516 GPRESSAVG: 43174000 -8.23126 -33.8561 -19.9525 -30.8651 55.1889 5.34901 -21.3939 2.12224 -0.924584 TIMING: 43174000 CPU: 19128.5, 0.00840946/step Wall: 19128.5, 0.00840946/step, 15.9453 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43174000 1855.7890 10334.5584 6808.7384 95.0694 -67942.4762 -490.2437 0.0000 0.0000 21907.9311 -27430.6336 309.5920 -49338.5648 -27260.3578 309.7993 -129.7084 -97.2888 310360.5068 15.1759 15.3444 PRESSURE: 43174500 -100.797 242.547 -154.74 242.547 -1038.1 -212.53 -154.74 -212.53 -386.769 GPRESSURE: 43174500 -153.983 -80.8612 -255.775 315.821 -926.608 -250.243 -160.037 -348.455 -369.218 PRESSAVG: 43174500 -71.1968 -54.1209 -15.4722 -54.1209 -7.07773 -62.7856 -15.4722 -62.7856 24.2518 GPRESSAVG: 43174500 -71.1895 -52.0813 -14.7744 -55.5169 -4.97537 -63.7688 -13.1642 -64.9123 24.3525 TIMING: 43174500 CPU: 19132.7, 0.00836044/step Wall: 19132.7, 0.00836044/step, 15.8512 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43174500 1862.8286 10359.1199 6843.6407 76.9101 -67681.0902 -776.3602 0.0000 0.0000 22159.5896 -27155.3616 313.1483 -49314.9512 -26977.1940 310.3977 -508.5541 -483.2695 310868.9912 -18.0076 -17.2708 LDB: ============= START OF LOAD BALANCING ============== 19136.6 LDB: ============== END OF LOAD BALANCING =============== 19136.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19136.6 LDB: ============= START OF LOAD BALANCING ============== 19137 LDB: Largest compute 138 load 0.041577 is 13.9% of average load 0.298431 LDB: Average compute 0.010222 is 3.4% of average load 0.298431 LDB: TIME 19137 LOAD: AVG 0.298431 MAX 0.320226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19137 LOAD: AVG 0.298431 MAX 0.320226 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19137 LOAD: AVG 0.298431 MAX 0.314777 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19137 LDB: =============== DONE WITH MIGRATION ================ 19137 Info: useSync: 1 useProxySync: 0 PRESSURE: 43175000 -276.668 -403.691 77.0328 -403.691 -554.579 177.093 77.0328 177.093 25.6826 GPRESSURE: 43175000 -270.836 -334.839 136.5 -385.616 -431.349 64.2518 -10.919 242.867 -36.661 PRESSAVG: 43175000 67.4346 48.2562 8.01409 48.2562 -33.992 31.2867 8.01409 31.2867 10.7108 GPRESSAVG: 43175000 67.6389 48.7447 9.0122 44.7808 -33.3852 31.5999 6.45663 30.9349 8.96384 TIMING: 43175000 CPU: 19136.9, 0.00844809/step Wall: 19136.9, 0.00844809/step, 16.0162 hours remaining, 3839.140625 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: 43175000 1831.9718 10383.0264 6864.8559 80.3305 -67711.6945 -708.4474 0.0000 0.0000 21885.0373 -27374.9200 309.2685 -49259.9573 -27208.7103 310.1331 -268.5215 -246.2823 310780.1483 14.7178 14.4058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43175000 WRITING COORDINATES TO DCD FILE AT STEP 43175000 WRITING COORDINATES TO RESTART FILE AT STEP 43175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43175500 -278.776 4.5385 44.6174 4.5385 -763.91 157.535 44.6174 157.535 -261.944 GPRESSURE: 43175500 -330.111 -105.551 -61.8216 216.616 -722.169 124.727 239.257 125.615 -221.807 PRESSAVG: 43175500 11.2678 9.4537 -4.82071 9.4537 -21.3862 -7.51052 -4.82071 -7.51052 12.85 GPRESSAVG: 43175500 11.6108 8.15024 -5.02237 8.76198 -21.5671 -6.34437 -2.91287 -8.06662 12.011 TIMING: 43175500 CPU: 19141.1, 0.00843879/step Wall: 19141.1, 0.00843879/step, 15.9974 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43175500 1905.9298 10345.1779 6908.9259 72.5934 -67849.8203 -545.8481 0.0000 0.0000 21944.9976 -27218.0438 310.1158 -49163.0415 -27050.3879 309.6666 -434.8765 -424.6958 311289.5845 0.9105 0.6849 PRESSURE: 43176000 114.432 -93.6049 -232.639 -93.6049 545.528 -213.456 -232.639 -213.456 327.509 GPRESSURE: 43176000 180.829 -264.126 -135.511 -25.3958 626.928 -34.9755 -503.412 -57.7636 346.229 PRESSAVG: 43176000 -45.0138 -39.3491 -55.5976 -39.3491 71.8316 25.7623 -55.5976 25.7623 18.2167 GPRESSAVG: 43176000 -44.1441 -38.4642 -55.5427 -39.7434 72.4214 22.7901 -57.0661 26.0131 20.9706 TIMING: 43176000 CPU: 19145.3, 0.00839823/step Wall: 19145.3, 0.00839823/step, 15.9193 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43176000 1876.5545 10238.2423 6900.9997 90.3638 -67891.8742 -418.1482 0.0000 0.0000 22112.9301 -27090.9320 312.4890 -49203.8621 -26908.0662 310.8490 329.1562 384.6622 310621.6188 15.0115 16.4160 LDB: ============= START OF LOAD BALANCING ============== 19150.1 LDB: ============== END OF LOAD BALANCING =============== 19150.1 LDB: =============== DONE WITH MIGRATION ================ 19150.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19150.4 LDB: Largest compute 754 load 0.041299 is 13.9% of average load 0.296803 LDB: Average compute 0.010206 is 3.4% of average load 0.296803 LDB: TIME 19150.4 LOAD: AVG 0.296803 MAX 0.32042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19150.4 LOAD: AVG 0.296803 MAX 0.32042 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19150.4 LOAD: AVG 0.296803 MAX 0.313 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19150.4 LDB: =============== DONE WITH MIGRATION ================ 19150.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43176500 -12.6806 -372.042 -14.2662 -372.042 -266.523 190.109 -14.2662 190.109 297.07 GPRESSURE: 43176500 159.334 -191.256 78.7016 -5.93855 -284.942 275.339 -15.9482 252.966 227.888 PRESSAVG: 43176500 20.1228 29.5227 -12.405 29.5227 5.58696 30.8523 -12.405 30.8523 37.5119 GPRESSAVG: 43176500 22.2646 30.9073 -13.3175 28.5879 7.10229 31.8345 -14.0048 29.7304 36.7746 TIMING: 43176500 CPU: 19149.6, 0.00841031/step Wall: 19149.6, 0.00841031/step, 15.941 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43176500 1872.8286 10342.2173 6777.6979 83.6742 -67884.2765 -571.5833 0.0000 0.0000 21988.6956 -27390.7463 310.7334 -49379.4419 -27219.3927 311.4672 5.9555 34.0930 312268.7102 21.0739 22.0472 PRESSURE: 43177000 6.20601 78.0836 -183.156 78.0836 68.1718 316.787 -183.156 316.787 -59.4937 GPRESSURE: 43177000 52.7557 -85.0545 -162.431 91.1113 103.544 209.017 98.6165 351.068 -13.5332 PRESSAVG: 43177000 75.5226 38.1509 10.1786 38.1509 0.871981 -12.2581 10.1786 -12.2581 2.00993 GPRESSAVG: 43177000 77.9076 38.7966 10.5725 38.9314 0.383276 -12.1161 11.7517 -10.673 2.86222 TIMING: 43177000 CPU: 19153.7, 0.00839363/step Wall: 19153.7, 0.00839363/step, 15.9083 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43177000 1842.1831 10374.7476 6895.2501 84.8158 -67737.9151 -708.1500 0.0000 0.0000 21962.4237 -27286.6447 310.3621 -49249.0685 -27101.2178 310.4060 4.9613 47.5889 310314.2352 26.1348 27.0510 PRESSURE: 43177500 -165.768 -178.338 -230.097 -178.338 -46.6782 147 -230.097 147 34.6756 GPRESSURE: 43177500 -90.4085 -188.018 -294.306 -258.699 -127.14 271.405 -78.6742 -7.07161 59.9694 PRESSAVG: 43177500 32.0832 15.7391 8.04609 15.7391 -48.3235 6.3355 8.04609 6.3355 1.2335 GPRESSAVG: 43177500 32.0592 15.1885 7.56455 15.7037 -48.6511 5.35929 7.68793 6.52841 0.0335378 TIMING: 43177500 CPU: 19158, 0.00848036/step Wall: 19158, 0.00848036/step, 16.0715 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43177500 1939.6242 10375.6266 6851.6142 85.9062 -67942.4465 -551.6661 0.0000 0.0000 22099.7683 -27141.5732 312.3030 -49241.3415 -26967.0247 310.7058 -59.2570 -52.5262 310083.9951 -5.0023 -5.5195 LDB: ============= START OF LOAD BALANCING ============== 19163.6 LDB: ============== END OF LOAD BALANCING =============== 19163.6 LDB: =============== DONE WITH MIGRATION ================ 19163.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19163.9 LDB: Largest compute 754 load 0.042638 is 14.3% of average load 0.298339 LDB: Average compute 0.010262 is 3.4% of average load 0.298339 LDB: TIME 19163.9 LOAD: AVG 0.298339 MAX 0.325068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19163.9 LOAD: AVG 0.298339 MAX 0.325068 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19163.9 LOAD: AVG 0.298339 MAX 0.313255 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19163.9 LDB: =============== DONE WITH MIGRATION ================ 19163.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43178000 177.768 -153.642 392.568 -153.642 379.295 94.0368 392.568 94.0368 -119.216 GPRESSURE: 43178000 206.331 -0.304173 332.366 19.0757 448.481 -61.8103 202.568 220.371 -116.918 PRESSAVG: 43178000 5.58691 -10.8146 28.9457 -10.8146 33.6145 21.0527 28.9457 21.0527 13.8073 GPRESSAVG: 43178000 5.78976 -10.5592 28.1361 -12.6696 34.5352 21.5299 29.7585 23.0534 12.5134 TIMING: 43178000 CPU: 19162.2, 0.00845272/step Wall: 19162.2, 0.00845272/step, 16.0179 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43178000 1889.2498 10291.0603 6837.5591 92.1935 -67954.4250 -636.3481 0.0000 0.0000 21872.9543 -27607.7560 309.0978 -49480.7103 -27433.0000 309.5125 145.9489 179.2983 309020.2077 17.6696 17.6128 PRESSURE: 43178500 52.2067 131.889 -224.063 131.889 -110.977 -187.645 -224.063 -187.645 259.032 GPRESSURE: 43178500 42.264 -46.4939 -252.355 51.0124 42.5229 -138.684 -141.487 -207.046 177.324 PRESSAVG: 43178500 -0.922813 33.8916 16.94 33.8916 7.00281 -53.9394 16.94 -53.9394 -4.95228 GPRESSAVG: 43178500 0.375744 32.6993 15.9622 35.7366 6.77188 -54.9176 16.9913 -54.8874 -6.70257 TIMING: 43178500 CPU: 19166.4, 0.00843165/step Wall: 19166.4, 0.00843165/step, 15.9768 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43178500 1871.6556 10250.6329 6836.2436 84.9927 -67894.9316 -585.7499 0.0000 0.0000 22058.7730 -27378.3838 311.7237 -49437.1568 -27201.4295 309.1132 66.7538 87.3704 310532.1813 0.3759 0.1483 PRESSURE: 43179000 318.386 -500.218 377.935 -500.218 161.304 144.222 377.935 144.222 -4.17498 GPRESSURE: 43179000 318.35 -476.33 224.11 -522.647 70.2252 290.027 198.073 5.08299 176.138 PRESSAVG: 43179000 19.1316 48.1281 -34.9865 48.1281 -2.52643 -25.7547 -34.9865 -25.7547 11.812 GPRESSAVG: 43179000 18.0361 48.4164 -37.2871 49.0301 -0.937897 -24.7967 -37.1788 -26.528 12.8932 TIMING: 43179000 CPU: 19170.6, 0.00839454/step Wall: 19170.6, 0.00839454/step, 15.9053 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43179000 1828.3943 10370.4180 6875.4021 84.1361 -67954.6157 -392.5951 0.0000 0.0000 21805.0260 -27383.8341 308.1378 -49188.8601 -27212.6766 309.8963 158.5051 188.2376 311643.8426 9.4724 9.9971 PRESSURE: 43179500 -657.417 228.7 -120.794 228.7 -77.9653 80.9061 -120.794 80.9061 -154.92 GPRESSURE: 43179500 -583.628 77.9649 -119.57 172.395 -85.8419 12.0153 -139.721 110.363 -74.8208 PRESSAVG: 43179500 -40.7374 33.7907 -1.55964 33.7907 22.0087 -4.25636 -1.55964 -4.25636 8.67311 GPRESSAVG: 43179500 -39.2259 33.7039 -1.21448 34.2331 21.2947 -4.94436 0.957457 -6.38932 10.3612 TIMING: 43179500 CPU: 19174.9, 0.00848026/step Wall: 19174.9, 0.00848026/step, 16.0666 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43179500 1886.3025 10449.0200 6845.2275 83.1424 -67608.1702 -724.1023 0.0000 0.0000 21944.9293 -27123.6507 310.1149 -49068.5800 -26952.9997 310.5915 -296.7675 -248.0970 312071.0405 -3.3519 -2.5233 LDB: ============= START OF LOAD BALANCING ============== 19177.1 LDB: ============== END OF LOAD BALANCING =============== 19177.1 LDB: =============== DONE WITH MIGRATION ================ 19177.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19177.4 LDB: Largest compute 754 load 0.037264 is 12.5% of average load 0.297266 LDB: Average compute 0.010186 is 3.4% of average load 0.297266 LDB: TIME 19177.4 LOAD: AVG 0.297266 MAX 0.321048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19177.4 LOAD: AVG 0.297266 MAX 0.321048 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19177.4 LOAD: AVG 0.297266 MAX 0.313374 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19177.4 LDB: =============== DONE WITH MIGRATION ================ 19177.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43180000 WRITING COORDINATES TO RESTART FILE AT STEP 43180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43180000 124.843 140.105 377.335 140.105 -382.536 -36.3693 377.335 -36.3693 -182.106 GPRESSURE: 43180000 215.499 -111.493 468.565 110.902 -381.267 -248.469 380.435 -129.565 -234.801 PRESSAVG: 43180000 9.16634 -14.6488 25.0321 -14.6488 -41.8872 91.6421 25.0321 91.6421 12.5928 GPRESSAVG: 43180000 8.48198 -14.959 25.9289 -16.0459 -43.9563 91.2578 27.2263 93.5893 11.0083 TIMING: 43180000 CPU: 19179.1, 0.00846308/step Wall: 19179.1, 0.00846308/step, 16.0328 hours remaining, 3839.140625 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: 43180000 1868.8946 10184.4589 6864.8737 82.2646 -67432.7788 -774.1403 0.0000 0.0000 21897.3663 -27309.0610 309.4427 -49206.4273 -27131.1817 311.2053 -146.5999 -133.5230 312160.1485 -6.7094 -8.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43180000 PRESSURE: 43180500 -161.442 -0.767032 -657.988 -0.767032 381.273 -89.7623 -657.988 -89.7623 145.935 GPRESSURE: 43180500 78.35 117.989 -508.31 50.8187 266.666 -131.462 -653.593 -79.449 53.5361 PRESSAVG: 43180500 37.7505 21.5956 23.4166 21.5956 -5.44593 -21.0493 23.4166 -21.0493 23.3676 GPRESSAVG: 43180500 37.6266 21.3022 22.1046 23.1397 -4.14593 -20.0321 24.214 -21.7089 23.2225 TIMING: 43180500 CPU: 19183.3, 0.00835571/step Wall: 19183.3, 0.00835571/step, 15.8283 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43180500 1919.9781 10366.1422 6861.9647 94.4454 -68021.3112 -382.1902 0.0000 0.0000 22041.4650 -27119.5060 311.4791 -49160.9710 -26946.6144 310.3604 121.9220 132.8506 312454.7052 18.5574 18.9011 PRESSURE: 43181000 -170.253 50.9086 -112.471 50.9086 -66.1536 23.6497 -112.471 23.6497 -431.779 GPRESSURE: 43181000 -160.175 -74.0134 -50.7485 233.93 -103.537 98.6487 -95.596 -53.675 -357.245 PRESSAVG: 43181000 -1.36195 0.230109 -37.6209 0.230109 23.7963 -8.75774 -37.6209 -8.75774 13.0877 GPRESSAVG: 43181000 -1.18264 -0.821365 -36.3622 -2.67327 24.2482 -9.08571 -35.6715 -7.41599 14.1532 TIMING: 43181000 CPU: 19187.5, 0.00845071/step Wall: 19187.5, 0.00845071/step, 16.0071 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43181000 1892.5492 10326.9469 6855.6243 79.9714 -67697.9133 -718.0463 0.0000 0.0000 21847.0515 -27413.8163 308.7317 -49260.8678 -27239.2075 311.2387 -222.7285 -206.9856 312396.7581 11.8407 12.4063 LDB: ============= START OF LOAD BALANCING ============== 19190.6 LDB: ============== END OF LOAD BALANCING =============== 19190.6 LDB: =============== DONE WITH MIGRATION ================ 19190.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19190.9 LDB: Largest compute 140 load 0.039531 is 13.3% of average load 0.297346 LDB: Average compute 0.010209 is 3.4% of average load 0.297346 LDB: TIME 19190.9 LOAD: AVG 0.297346 MAX 0.319999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19190.9 LOAD: AVG 0.297346 MAX 0.319999 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19190.9 LOAD: AVG 0.297346 MAX 0.313473 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19190.9 LDB: =============== DONE WITH MIGRATION ================ 19190.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43181500 286.439 57.282 -259.528 57.282 134.499 -337.95 -259.528 -337.95 274.678 GPRESSURE: 43181500 350.935 182.543 -490.778 -36.1404 157.472 -281.832 -181.611 -101.672 189.405 PRESSAVG: 43181500 41.041 -30.8234 49.2598 -30.8234 -27.186 5.48268 49.2598 5.48268 20.0148 GPRESSAVG: 43181500 41.6109 -30.7819 48.9652 -29.928 -26.5312 6.0914 49.2995 5.46678 20.624 TIMING: 43181500 CPU: 19191.7, 0.00842626/step Wall: 19191.7, 0.00842626/step, 15.9596 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43181500 1838.7915 10349.5372 6873.8406 90.0644 -67762.1443 -712.6950 0.0000 0.0000 21912.4500 -27410.1557 309.6559 -49322.6057 -27240.8876 309.4002 231.8718 232.6042 310949.2529 11.2899 11.9012 PRESSURE: 43182000 362.602 -3.42468 149.854 -3.42468 35.1683 -64.9432 149.854 -64.9432 141.105 GPRESSURE: 43182000 265.04 138.803 14.8547 -64.9103 303.901 -26.5516 286.273 147.507 74.495 PRESSAVG: 43182000 26.2634 -51.2538 1.30642 -51.2538 -5.01415 63.6561 1.30642 63.6561 -43.5491 GPRESSAVG: 43182000 26.561 -48.974 1.68013 -51.4506 -7.7482 64.3491 2.23565 62.2257 -41.5251 TIMING: 43182000 CPU: 19195.9, 0.00841493/step Wall: 19195.9, 0.00841493/step, 15.9369 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43182000 1869.7471 10424.8305 6856.7553 87.5584 -67971.8232 -566.4687 0.0000 0.0000 22128.7736 -27170.6270 312.7129 -49299.4006 -26988.2233 309.7601 179.6253 214.4788 311234.1974 -7.4333 -7.5707 PRESSURE: 43182500 -82.6714 -53.4647 223.048 -53.4647 18.4432 -244.358 223.048 -244.358 -1.08664 GPRESSURE: 43182500 40.131 199.352 300.962 -9.09029 -70.8602 -186.803 233.004 -365.326 -3.49847 PRESSAVG: 43182500 44.3332 28.6945 3.58659 28.6945 -20.8709 52.6076 3.58659 52.6076 -19.1813 GPRESSAVG: 43182500 44.6894 26.2751 5.93394 30.1616 -21.139 51.5158 2.35811 55.8386 -18.7667 TIMING: 43182500 CPU: 19200.1, 0.00842401/step Wall: 19200.1, 0.00842401/step, 15.953 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43182500 1871.5175 10338.6657 6846.8059 76.0232 -67853.5497 -472.7082 0.0000 0.0000 21804.2419 -27389.0038 308.1268 -49193.2457 -27217.1690 310.4470 -21.7716 -11.4092 312124.2361 1.4270 1.5946 LDB: ============= START OF LOAD BALANCING ============== 19204 LDB: ============== END OF LOAD BALANCING =============== 19204 LDB: =============== DONE WITH MIGRATION ================ 19204.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19204.4 LDB: Largest compute 754 load 0.040391 is 13.6% of average load 0.296253 LDB: Average compute 0.010166 is 3.4% of average load 0.296253 LDB: TIME 19204.4 LOAD: AVG 0.296253 MAX 0.329551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19204.4 LOAD: AVG 0.296253 MAX 0.329551 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19204.4 LOAD: AVG 0.296253 MAX 0.312284 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19204.4 LDB: =============== DONE WITH MIGRATION ================ 19204.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43183000 -344.679 37.8999 18.9204 37.8999 -321.953 120.142 18.9204 120.142 -426.581 GPRESSURE: 43183000 -344.101 80.4842 -135.413 -86.5364 -264.06 -33.8553 -208.892 425.016 -441.952 PRESSAVG: 43183000 9.27032 -45.429 -19.8068 -45.429 -74.3077 95.1058 -19.8068 95.1058 -14.3101 GPRESSAVG: 43183000 9.79845 -45.7327 -20.4557 -46.4592 -76.3519 93.9204 -20.4828 97.2826 -14.5996 TIMING: 43183000 CPU: 19204.4, 0.00843658/step Wall: 19204.4, 0.00843658/step, 15.9756 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43183000 1896.3569 10251.1389 6889.4790 88.6373 -67671.7245 -682.1393 0.0000 0.0000 21948.6147 -27279.6369 310.1670 -49228.2516 -27093.3572 310.2280 -364.4041 -350.0375 313039.4506 -26.4492 -27.0510 PRESSURE: 43183500 -550.997 135.256 209.68 135.256 -416.673 291.86 209.68 291.86 -251.246 GPRESSURE: 43183500 -462.254 297.214 96.5604 126.693 -326.062 347.968 1.40889 240.94 -329.931 PRESSAVG: 43183500 15.8249 26.0136 17.134 26.0136 9.91354 78.091 17.134 78.091 5.25193 GPRESSAVG: 43183500 16.0151 25.2308 18.4847 26.543 10.2856 79.3957 19.0745 76.7038 3.65884 TIMING: 43183500 CPU: 19208.6, 0.00843104/step Wall: 19208.6, 0.00843104/step, 15.9639 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43183500 1844.1912 10363.1885 6835.4718 93.6207 -68147.6421 -543.2629 0.0000 0.0000 22079.8132 -27474.6196 312.0210 -49554.4329 -27306.3591 310.1774 -406.3054 -372.7490 312053.1192 10.3301 9.9865 PRESSURE: 43184000 357.974 60.4191 -18.6009 60.4191 -246.693 97.4146 -18.6009 97.4146 -374.324 GPRESSURE: 43184000 292.134 117.986 -88.5763 -113.842 -110.6 84.476 -75.9605 234.761 -348.515 PRESSAVG: 43184000 -11.2622 -12.6805 29.9673 -12.6805 3.24892 71.0068 29.9673 71.0068 -4.93653 GPRESSAVG: 43184000 -8.9011 -13.5588 28.5695 -13.2887 3.39745 69.1589 30.4543 70.0194 -3.95268 TIMING: 43184000 CPU: 19212.8, 0.0084421/step Wall: 19212.8, 0.00844209/step, 15.9837 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43184000 1869.6450 10308.6779 6823.7068 92.2580 -68019.3690 -560.2504 0.0000 0.0000 22215.9752 -27269.3565 313.9452 -49485.3316 -27099.1977 309.5771 -87.6814 -55.6606 310518.4281 -4.3166 -3.1521 LDB: ============= START OF LOAD BALANCING ============== 19217.5 LDB: ============== END OF LOAD BALANCING =============== 19217.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19217.6 LDB: ============= START OF LOAD BALANCING ============== 19217.9 LDB: Largest compute 754 load 0.040401 is 13.6% of average load 0.298049 LDB: Average compute 0.010211 is 3.4% of average load 0.298049 LDB: TIME 19217.9 LOAD: AVG 0.298049 MAX 0.320387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19217.9 LOAD: AVG 0.298049 MAX 0.320387 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19217.9 LOAD: AVG 0.298049 MAX 0.314359 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19217.9 LDB: =============== DONE WITH MIGRATION ================ 19217.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43184500 -237.675 562.307 -104.646 562.307 -424.726 -97.7249 -104.646 -97.7249 -826.488 GPRESSURE: 43184500 -355.517 360.795 -209.116 443.308 -432.905 -17.3275 116.476 -173.978 -676.049 PRESSAVG: 43184500 18.8489 -6.02685 -7.59561 -6.02685 1.24764 79.4437 -7.59561 79.4437 10.1717 GPRESSAVG: 43184500 20.5861 -5.639 -7.9703 -3.54115 2.11648 78.9357 -8.37917 80.5168 8.16959 TIMING: 43184500 CPU: 19217, 0.00845134/step Wall: 19217, 0.00845135/step, 16 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43184500 1870.1867 10429.2636 6862.2514 84.5030 -67751.2202 -700.7319 0.0000 0.0000 21847.3539 -27358.3935 308.7360 -49205.7474 -27194.6768 310.7066 -496.2962 -488.1571 311765.2441 10.0894 10.2907 WRITING COORDINATES TO DCD FILE AT STEP 43185000 WRITING COORDINATES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43185000 -522.542 -76.5423 155.754 -76.5423 251.363 315.659 155.754 315.659 -371.346 GPRESSURE: 43185000 -563.297 -256.62 180.329 -6.44686 215.409 538.93 -125.667 286.448 -219.067 PRESSAVG: 43185000 34.868 5.29076 31.796 5.29076 -66.8185 -14.3084 31.796 -14.3084 -2.86415 GPRESSAVG: 43185000 35.3708 5.92478 31.5574 4.2115 -66.0145 -12.5165 31.5861 -15.0382 -3.63796 TIMING: 43185000 CPU: 19221.2, 0.00845071/step Wall: 19221.2, 0.00845071/step, 15.9977 hours remaining, 3839.140625 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: 43185000 1869.7301 10282.0755 6854.3800 87.4241 -67719.1229 -661.2869 0.0000 0.0000 21732.8812 -27553.9190 307.1183 -49286.8001 -27391.5658 309.5280 -214.1749 -188.9849 311259.3065 -11.6049 -11.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43185000 PRESSURE: 43185500 -35.5548 -170.661 64.5483 -170.661 461.405 31.0779 64.5483 31.0779 140.619 GPRESSURE: 43185500 -147.156 -250.846 46.3239 -175.498 551.392 -81.1603 -128.877 -49.6792 199.75 PRESSAVG: 43185500 35.6214 39.445 2.49023 39.445 4.30463 53.2226 2.49023 53.2226 35.4199 GPRESSAVG: 43185500 38.4148 37.296 2.748 40.5194 4.78351 53.2051 3.9519 54.9644 34.548 TIMING: 43185500 CPU: 19225.5, 0.00856796/step Wall: 19225.5, 0.00856796/step, 16.2184 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43185500 1780.3617 10226.4802 6820.1526 84.2655 -68216.7304 -377.7521 0.0000 0.0000 21915.0579 -27768.1646 309.6927 -49683.2225 -27595.9886 308.3456 188.8231 201.3287 309778.3677 25.1153 25.9154 LDB: ============= START OF LOAD BALANCING ============== 19231.1 LDB: ============== END OF LOAD BALANCING =============== 19231.1 LDB: =============== DONE WITH MIGRATION ================ 19231.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19231.5 LDB: Largest compute 754 load 0.040972 is 13.8% of average load 0.296874 LDB: Average compute 0.010214 is 3.4% of average load 0.296874 LDB: TIME 19231.5 LOAD: AVG 0.296874 MAX 0.32544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19231.5 LOAD: AVG 0.296874 MAX 0.32544 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19231.5 LOAD: AVG 0.296874 MAX 0.312772 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19231.5 LDB: =============== DONE WITH MIGRATION ================ 19231.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43186000 -131.65 257.087 154.43 257.087 62.3258 -96.2114 154.43 -96.2114 -189.354 GPRESSURE: 43186000 -153.747 426.663 -20.1065 244.759 19.2295 -268.65 86.2746 -209.714 -105.808 PRESSAVG: 43186000 -27.7151 -34.4081 -40.1306 -34.4081 46.6819 -0.187622 -40.1306 -0.187622 -0.832325 GPRESSAVG: 43186000 -30.7285 -33.1937 -39.4612 -34.6053 47.1844 -0.633178 -41.0679 -2.46217 -3.07173 TIMING: 43186000 CPU: 19229.8, 0.00847359/step Wall: 19229.8, 0.00847359/step, 16.0386 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43186000 1892.7986 10372.2622 6905.0985 97.8181 -67939.9697 -511.8667 0.0000 0.0000 21848.1547 -27335.7044 308.7473 -49183.8591 -27168.8948 309.5231 -86.2261 -80.1087 310804.8995 6.0448 4.4614 PRESSURE: 43186500 226.959 80.8833 32.5533 80.8833 561.727 349.643 32.5533 349.643 400.242 GPRESSURE: 43186500 422.485 64.7695 67.0945 -246.142 393.051 152.35 -52.5176 250.946 417.309 PRESSAVG: 43186500 -47.5892 -16.6448 -31.898 -16.6448 -8.46915 4.6906 -31.898 4.6906 17.4028 GPRESSAVG: 43186500 -47.8424 -17.0517 -32.9365 -16.9025 -9.47326 4.1003 -31.6547 5.27686 15.1132 TIMING: 43186500 CPU: 19234, 0.00843676/step Wall: 19234, 0.00843676/step, 15.9677 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43186500 1828.1951 10273.5035 6863.5617 83.5987 -68044.3260 -443.0243 0.0000 0.0000 21975.0436 -27463.4478 310.5404 -49438.4914 -27283.0551 310.1176 396.3093 410.9483 310269.1952 -12.8852 -14.0675 PRESSURE: 43187000 341.341 -288.389 108.997 -288.389 573.389 -55.3741 108.997 -55.3741 38.0979 GPRESSURE: 43187000 530.711 -96.875 -53.3731 -325.332 500.311 -107.177 217.579 -97.6704 -8.7496 PRESSAVG: 43187000 20.3046 -36.7819 7.29447 -36.7819 -45.6438 77.1121 7.29447 77.1121 -5.37616 GPRESSAVG: 43187000 19.663 -36.8996 8.67336 -38.3501 -46.6023 79.5151 5.67414 76.1353 -5.71069 TIMING: 43187000 CPU: 19238.2, 0.00842827/step Wall: 19238.2, 0.00842826/step, 15.9505 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43187000 1831.8338 10332.0567 6871.5310 71.5927 -68008.2202 -556.3155 0.0000 0.0000 21764.2403 -27693.2813 307.5615 -49457.5216 -27524.4305 308.5160 317.6090 340.7573 310425.3380 -10.2384 -10.8833 PRESSURE: 43187500 323.163 -149.289 91.3129 -149.289 -147.406 -296.101 91.3129 -296.101 42.411 GPRESSURE: 43187500 347.473 -41.2161 15.1102 -75.7226 -216.965 -288.207 80.67 -347.399 120.15 PRESSAVG: 43187500 78.4338 -32.159 -21.4643 -32.159 -84.2257 -35.766 -21.4643 -35.766 14.3274 GPRESSAVG: 43187500 78.7834 -32.0415 -21.0045 -31.5258 -85.98 -35.809 -22.18 -35.6082 14.339 TIMING: 43187500 CPU: 19242.4, 0.00842643/step Wall: 19242.4, 0.00842643/step, 15.9459 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43187500 1820.0361 10291.9798 6884.5853 85.9229 -68060.7589 -473.6686 0.0000 0.0000 21706.2986 -27745.6046 306.7427 -49451.9032 -27584.9440 307.6699 72.7227 83.5528 310840.1395 2.8451 2.3808 LDB: ============= START OF LOAD BALANCING ============== 19244.6 LDB: ============== END OF LOAD BALANCING =============== 19244.6 LDB: =============== DONE WITH MIGRATION ================ 19244.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19245 LDB: Largest compute 754 load 0.037607 is 12.7% of average load 0.296530 LDB: Average compute 0.010190 is 3.4% of average load 0.296530 LDB: TIME 19245 LOAD: AVG 0.29653 MAX 0.322474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19245 LOAD: AVG 0.29653 MAX 0.322474 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19245 LOAD: AVG 0.29653 MAX 0.312557 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19245 LDB: =============== DONE WITH MIGRATION ================ 19245 Info: useSync: 1 useProxySync: 0 PRESSURE: 43188000 366.599 73.3164 -89.7692 73.3164 315.808 101.81 -89.7692 101.81 346.062 GPRESSURE: 43188000 424.508 195.58 44.2753 -36.0073 304.841 -46.4425 -29.7703 143.36 340.828 PRESSAVG: 43188000 -48.9876 -29.7645 -30.9016 -29.7645 103.396 -27.3589 -30.9016 -27.3589 6.31499 GPRESSAVG: 43188000 -49.4349 -28.5563 -31.0903 -29.8163 105.308 -25.298 -31.4712 -28.0503 6.70781 TIMING: 43188000 CPU: 19246.6, 0.00845317/step Wall: 19246.6, 0.00845317/step, 15.9953 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43188000 1881.7853 10320.4899 6849.2764 83.6279 -67991.0265 -531.8068 0.0000 0.0000 22158.9419 -27228.7120 313.1392 -49387.6539 -27061.9577 310.3492 342.8234 356.7254 310810.0588 20.2413 20.8604 PRESSURE: 43188500 -550.898 33.2197 89.5727 33.2197 21.5992 -300.817 89.5727 -300.817 305.106 GPRESSURE: 43188500 -544.875 -0.302891 101.876 -68.4039 75.7776 -393.127 -29.5718 -320.094 291.266 PRESSAVG: 43188500 -20.5332 -26.9414 27.8637 -26.9414 56.9207 -14.6876 27.8637 -14.6876 29.7765 GPRESSAVG: 43188500 -21.8801 -25.9579 25.8906 -26.5892 57.0368 -13.4262 28.71 -15.6863 29.6893 TIMING: 43188500 CPU: 19250.8, 0.00840915/step Wall: 19250.8, 0.00840915/step, 15.9108 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43188500 1875.6832 10175.6048 6826.5564 74.1417 -67774.9362 -570.3943 0.0000 0.0000 21917.1839 -27476.1604 309.7228 -49393.3444 -27300.4414 310.5936 -74.7310 -59.2772 311749.2852 22.0547 21.6153 PRESSURE: 43189000 212.446 -172.09 -164.775 -172.09 148.442 -188.279 -164.775 -188.279 -355.224 GPRESSURE: 43189000 136.567 -196.36 -221.723 -154.993 244.753 -160.044 -192.778 -293.944 -307.857 PRESSAVG: 43189000 9.66561 -41.3983 14.5476 -41.3983 24.7652 -38.8113 14.5476 -38.8113 -13.5958 GPRESSAVG: 43189000 11.7048 -40.8562 16.5225 -43.0797 26.8917 -40.7532 15.2996 -38.4886 -13.7588 TIMING: 43189000 CPU: 19255, 0.00839131/step Wall: 19255, 0.00839131/step, 15.8759 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43189000 1870.5133 10319.8874 6803.3398 80.7805 -67670.4327 -788.4503 0.0000 0.0000 22004.0651 -27380.2969 310.9506 -49384.3620 -27206.7263 309.5486 1.8880 24.4873 311039.6326 6.9450 8.2792 LDB: ============= START OF LOAD BALANCING ============== 19258.1 LDB: ============== END OF LOAD BALANCING =============== 19258.1 LDB: =============== DONE WITH MIGRATION ================ 19258.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19258.4 LDB: Largest compute 754 load 0.038874 is 13.1% of average load 0.296046 LDB: Average compute 0.010172 is 3.4% of average load 0.296046 LDB: TIME 19258.4 LOAD: AVG 0.296046 MAX 0.323012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19258.4 LOAD: AVG 0.296046 MAX 0.323012 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19258.4 LOAD: AVG 0.296046 MAX 0.312182 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19258.4 LDB: =============== DONE WITH MIGRATION ================ 19258.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43189500 371.871 0.770268 -109.693 0.770268 345.18 -238.135 -109.693 -238.135 856.856 GPRESSURE: 43189500 384.053 -42.723 -114.274 163.831 542.279 -336.818 -270.141 -26.6805 653.109 PRESSAVG: 43189500 -58.2607 24.4235 35.2602 24.4235 12.0279 57.8912 35.2602 57.8912 -9.29953 GPRESSAVG: 43189500 -57.9826 23.658 34.6888 25.9515 11.5088 56.5977 36.249 58.0361 -9.49224 TIMING: 43189500 CPU: 19259.2, 0.00835502/step Wall: 19259.2, 0.00835502/step, 15.8061 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43189500 1881.6181 10312.3979 6832.9132 95.0935 -68200.4275 -464.9654 0.0000 0.0000 22143.7558 -27399.6143 312.9246 -49543.3701 -27232.4059 309.1089 524.6358 526.4805 311367.5338 -18.5108 -18.6553 WRITING COORDINATES TO DCD FILE AT STEP 43190000 WRITING COORDINATES TO RESTART FILE AT STEP 43190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43190000 221.916 -305.65 -24.5912 -305.65 -145.195 214.107 -24.5912 214.107 63.3206 GPRESSURE: 43190000 95.798 -297.505 85.7658 -391.539 -178.312 253.371 -133.854 -31.0834 203.141 PRESSAVG: 43190000 -21.4828 12.5615 -104.054 12.5615 113.918 -10.4822 -104.054 -10.4822 19.7541 GPRESSAVG: 43190000 -21.5047 11.0803 -104.33 13.1729 113.153 -8.99311 -105.846 -15.3827 19.1247 TIMING: 43190000 CPU: 19263.4, 0.00839939/step Wall: 19263.4, 0.00839939/step, 15.8888 hours remaining, 3839.140625 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: 43190000 1876.9172 10405.0919 6839.7482 98.7359 -67847.9079 -530.5711 0.0000 0.0000 21931.8756 -27226.1101 309.9304 -49157.9857 -27042.2627 310.9765 46.6805 40.2089 311657.5669 37.3964 36.9243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43190000 PRESSURE: 43190500 142.371 363.784 150.677 363.784 391.773 -262.912 150.677 -262.912 640.587 GPRESSURE: 43190500 241.402 244.793 137.809 178.262 373.456 -99.4014 83.4422 -337.258 663.252 PRESSAVG: 43190500 -56.3012 7.62987 -38.3714 7.62987 65.5099 7.13977 -38.3714 7.13977 -17.9254 GPRESSAVG: 43190500 -56.7999 7.53401 -37.3906 7.73367 65.4976 5.58123 -39.3986 8.61033 -18.2005 TIMING: 43190500 CPU: 19267.7, 0.00853757/step Wall: 19267.7, 0.00853758/step, 16.1491 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43190500 1882.6549 10211.2000 6808.4722 92.8897 -67745.1947 -561.9777 0.0000 0.0000 21878.3454 -27433.6102 309.1739 -49311.9556 -27257.1470 310.2133 391.5773 426.0369 312402.4538 -2.9056 -3.1676 LDB: ============= START OF LOAD BALANCING ============== 19271.6 LDB: ============== END OF LOAD BALANCING =============== 19271.6 LDB: =============== DONE WITH MIGRATION ================ 19271.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19271.9 LDB: Largest compute 754 load 0.039747 is 13.4% of average load 0.296668 LDB: Average compute 0.010192 is 3.4% of average load 0.296668 LDB: TIME 19271.9 LOAD: AVG 0.296668 MAX 0.321151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19271.9 LOAD: AVG 0.296668 MAX 0.321151 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19271.9 LOAD: AVG 0.296668 MAX 0.312248 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19271.9 LDB: =============== DONE WITH MIGRATION ================ 19271.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43191000 -666.514 447.331 -89.3457 447.331 677.425 251.024 -89.3457 251.024 -191.286 GPRESSURE: 43191000 -611.959 424.496 -175.268 265.988 474.592 2.67078 -243.845 150.939 -41.9278 PRESSAVG: 43191000 -50.1034 -36.7555 11.4174 -36.7555 1.52615 41.1958 11.4174 41.1958 16.0915 GPRESSAVG: 43191000 -50.866 -35.2597 9.94987 -37.5674 -0.0116296 42.2491 10.4268 40.0852 15.5321 TIMING: 43191000 CPU: 19271.9, 0.00838998/step Wall: 19271.9, 0.00838998/step, 15.8687 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43191000 1867.8944 10288.3639 6800.6750 76.0214 -67953.8838 -377.0795 0.0000 0.0000 21919.5987 -27378.4099 309.7569 -49298.0086 -27211.1305 309.1924 -60.1249 -59.7650 312596.7023 -10.8286 -11.7818 PRESSURE: 43191500 -572.23 98.2372 -165.145 98.2372 631.454 5.44899 -165.145 5.44899 -887.837 GPRESSURE: 43191500 -550.777 138.124 -224.593 104.265 460.143 -127.093 -100.386 43.5236 -675.194 PRESSAVG: 43191500 2.82819 -46.4055 -102.093 -46.4055 10.3079 -35.5913 -102.093 -35.5913 -8.45254 GPRESSAVG: 43191500 2.83451 -45.5694 -101.354 -44.0517 10.0284 -36.1337 -99.1369 -36.5497 -11.1622 TIMING: 43191500 CPU: 19276.1, 0.00841942/step Wall: 19276.1, 0.00841942/step, 15.9232 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43191500 1870.0747 10195.9233 6807.9237 94.0983 -67653.6458 -717.3953 0.0000 0.0000 22206.1749 -27196.8463 313.8067 -49403.0211 -27021.1454 309.9470 -276.2040 -255.2760 312666.6385 1.5612 0.5669 PRESSURE: 43192000 -60.3191 113.084 -258.879 113.084 -270.117 486.029 -258.879 486.029 33.2776 GPRESSURE: 43192000 -109.466 -33.0992 -202.391 253.105 -178.054 643.229 -197.508 434.641 59.2488 PRESSAVG: 43192000 23.9839 33.974 -81.71 33.974 -1.28246 -55.8939 -81.71 -55.8939 4.15099 GPRESSAVG: 43192000 24.69 35.1741 -80.4259 34.8079 -1.85107 -54.7927 -81.7952 -54.9442 5.6084 TIMING: 43192000 CPU: 19280.3, 0.00838311/step Wall: 19280.3, 0.00838311/step, 15.8534 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43192000 1899.1952 10368.4035 6826.2013 78.3369 -67788.1457 -539.6492 0.0000 0.0000 21848.0459 -27307.6122 308.7458 -49155.6580 -27136.1489 311.5408 -99.0527 -76.0904 310521.0265 8.9508 9.4824 LDB: ============= START OF LOAD BALANCING ============== 19285 LDB: ============== END OF LOAD BALANCING =============== 19285 LDB: =============== DONE WITH MIGRATION ================ 19285 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19285.4 LDB: Largest compute 754 load 0.036956 is 12.4% of average load 0.297836 LDB: Average compute 0.010196 is 3.4% of average load 0.297836 LDB: TIME 19285.4 LOAD: AVG 0.297836 MAX 0.319156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19285.4 LOAD: AVG 0.297836 MAX 0.319156 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19285.4 LOAD: AVG 0.297836 MAX 0.313915 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19285.4 LDB: =============== DONE WITH MIGRATION ================ 19285.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43192500 323.097 -48.0825 -228.19 -48.0825 293.781 310.308 -228.19 310.308 212.714 GPRESSURE: 43192500 391.223 -37.7007 1.29233 -159.464 309.807 224.054 -398.222 232.341 236.99 PRESSAVG: 43192500 -9.66024 -30.2616 77.196 -30.2616 -3.25663 22.963 77.196 22.963 16.9376 GPRESSAVG: 43192500 -8.86012 -31.5287 77.2892 -31.5035 -3.53573 22.2664 75.3932 23.9008 18.2334 TIMING: 43192500 CPU: 19284.5, 0.0084013/step Wall: 19284.5, 0.0084013/step, 15.8866 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43192500 1849.4050 10303.3900 6840.0982 82.9009 -67844.3079 -593.8100 0.0000 0.0000 22107.9287 -27254.3950 312.4183 -49362.3237 -27080.2853 310.4109 276.5305 312.6734 310995.9711 1.3402 1.9459 PRESSURE: 43193000 -188.459 150.01 357.275 150.01 48.4389 179.155 357.275 179.155 158.002 GPRESSURE: 43193000 -110.01 263.266 95.3711 -37.5271 140.075 146.546 371.06 96.1918 80.3776 PRESSAVG: 43193000 -43.5914 22.7117 48.7522 22.7117 13.5396 -6.84847 48.7522 -6.84847 24.8538 GPRESSAVG: 43193000 -43.4505 23.5156 47.6343 21.5802 13.3428 -9.89157 48.4639 -5.53101 22.8963 TIMING: 43193000 CPU: 19288.7, 0.0083548/step Wall: 19288.7, 0.0083548/step, 15.7975 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43193000 1878.5478 10288.8911 6764.6637 99.4581 -67985.6926 -516.5932 0.0000 0.0000 22018.3170 -27452.4081 311.1520 -49470.7251 -27276.9592 310.7638 5.9941 36.8143 310134.8032 -1.7326 -2.4038 PRESSURE: 43193500 -3.33927 97.3887 278.529 97.3887 -467.495 -334.979 278.529 -334.979 -396.09 GPRESSURE: 43193500 -21.8036 -75.4193 260.378 33.1126 -332.142 -323.646 141.441 -322.147 -493.569 PRESSAVG: 43193500 1.85871 50.4302 49.5509 50.4302 6.01605 5.47351 49.5509 5.47351 18.5368 GPRESSAVG: 43193500 0.589779 48.4064 46.3218 51.0882 5.67726 7.12238 52.9663 4.7282 19.3639 TIMING: 43193500 CPU: 19292.8, 0.00835133/step Wall: 19292.8, 0.00835133/step, 15.7898 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43193500 1865.8297 10332.8203 6815.3279 76.5094 -67712.7437 -697.1225 0.0000 0.0000 22067.7043 -27251.6745 311.8499 -49319.3788 -27065.6421 311.1689 -288.9748 -282.5048 311054.6821 8.8038 8.5436 LDB: ============= START OF LOAD BALANCING ============== 19298.4 LDB: ============== END OF LOAD BALANCING =============== 19298.4 LDB: =============== DONE WITH MIGRATION ================ 19298.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19298.7 LDB: Largest compute 754 load 0.040519 is 13.7% of average load 0.296434 LDB: Average compute 0.010172 is 3.4% of average load 0.296434 LDB: TIME 19298.8 LOAD: AVG 0.296434 MAX 0.316362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19298.8 LOAD: AVG 0.296434 MAX 0.316362 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19298.8 LOAD: AVG 0.296434 MAX 0.312527 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19298.8 LDB: =============== DONE WITH MIGRATION ================ 19298.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43194000 -225.448 -157.961 -22.6983 -157.961 180.646 -124.25 -22.6983 -124.25 350.335 GPRESSURE: 43194000 -121.698 62.6889 -13.2036 -85.5054 260.568 28.7828 -33.2055 -210.734 191.485 PRESSAVG: 43194000 5.13875 -8.95104 14.9494 -8.95104 -24.2217 23.8535 14.9494 23.8535 -10.3988 GPRESSAVG: 43194000 9.15191 -9.2557 13.7209 -9.75088 -25.4574 23.2235 13.4871 23.3361 -9.463 TIMING: 43194000 CPU: 19297, 0.00840479/step Wall: 19297, 0.00840479/step, 15.8897 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43194000 1798.8835 10324.7265 6838.3516 79.9823 -67679.4734 -659.4472 0.0000 0.0000 22002.2487 -27294.7281 310.9249 -49296.9768 -27115.5439 310.4676 101.8443 110.1181 312618.8940 -9.8272 -8.5895 PRESSURE: 43194500 -40.0344 -108.745 -129.368 -108.745 597.454 518.747 -129.368 518.747 -16.9035 GPRESSURE: 43194500 97.7568 -68.3305 86.5284 -220.799 493.316 506.326 -50.1477 483.907 -25.4905 PRESSAVG: 43194500 -53.2475 -25.6258 57.5801 -25.6258 65.1792 8.93039 57.5801 8.93039 -10.0501 GPRESSAVG: 43194500 -53.2222 -23.9542 62.0178 -25.9784 64.3501 8.71756 56.8537 9.14271 -9.59628 TIMING: 43194500 CPU: 19301.2, 0.00837911/step Wall: 19301.2, 0.00837911/step, 15.84 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43194500 1936.6314 10353.2353 6804.6893 71.9284 -67795.0528 -466.1291 0.0000 0.0000 22035.8174 -27058.8801 311.3993 -49094.6975 -26892.2897 310.8219 180.1719 188.5273 311452.2886 0.6272 0.5105 WRITING COORDINATES TO DCD FILE AT STEP 43195000 WRITING COORDINATES TO RESTART FILE AT STEP 43195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43195000 194.546 -26.6524 -225.355 -26.6524 -0.939471 4.85146 -225.355 4.85146 -306.688 GPRESSURE: 43195000 96.5129 -115.487 -252.212 -22.892 51.8818 -56.4772 -233.979 65.9916 -209.759 PRESSAVG: 43195000 -10.2655 14.2417 2.13582 14.2417 7.70329 29.2831 2.13582 29.2831 -9.41786 GPRESSAVG: 43195000 -8.77949 13.2785 1.62912 16.9323 6.27616 28.647 2.54193 28.9001 -11.3046 TIMING: 43195000 CPU: 19305.4, 0.00838869/step Wall: 19305.4, 0.00838869/step, 15.857 hours remaining, 3839.140625 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: 43195000 1937.6877 10412.9787 6815.8927 66.4154 -67803.3697 -575.9876 0.0000 0.0000 21925.5486 -27220.8342 309.8410 -49146.3828 -27044.5604 310.7212 -37.6939 -20.4547 310568.4992 -3.9933 -4.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43195000 PRESSURE: 43195500 347.613 75.6563 116.573 75.6563 23.8543 226.486 116.573 226.486 474.351 GPRESSURE: 43195500 276.251 -150.211 27.4569 24.8951 207.071 9.20295 430.118 279.254 396.528 PRESSAVG: 43195500 -45.6265 -73.5624 8.88735 -73.5624 31.0561 18.7316 8.88735 18.7316 -7.89638 GPRESSAVG: 43195500 -44.1941 -73.6062 6.12086 -74.3471 32.6391 17.9687 8.80297 18.2319 -7.69857 TIMING: 43195500 CPU: 19309.6, 0.0084191/step Wall: 19309.6, 0.0084191/step, 15.9133 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43195500 1921.2191 10318.4085 6831.6949 66.5694 -67699.3162 -482.7315 0.0000 0.0000 21904.4022 -27139.7537 309.5422 -49044.1559 -26968.9847 311.6716 281.9393 293.2835 312139.9309 -7.4889 -6.4179 LDB: ============= START OF LOAD BALANCING ============== 19311.9 LDB: ============== END OF LOAD BALANCING =============== 19311.9 LDB: =============== DONE WITH MIGRATION ================ 19311.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19312.2 LDB: Largest compute 754 load 0.039936 is 13.5% of average load 0.295201 LDB: Average compute 0.010160 is 3.4% of average load 0.295201 LDB: TIME 19312.2 LOAD: AVG 0.295201 MAX 0.319517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19312.2 LOAD: AVG 0.295201 MAX 0.319517 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19312.2 LOAD: AVG 0.295201 MAX 0.31107 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19312.2 LDB: =============== DONE WITH MIGRATION ================ 19312.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43196000 207.677 161.341 345.117 161.341 7.01971 -63.9267 345.117 -63.9267 772.999 GPRESSURE: 43196000 455.513 210.778 166.171 173.719 69.4701 -93.0262 128.287 -2.93892 530.403 PRESSAVG: 43196000 -44.187 -48.0937 20.9295 -48.0937 5.3499 -38.1467 20.9295 -38.1467 -2.47218 GPRESSAVG: 43196000 -43.3741 -48.7198 21.8698 -46.2613 6.72983 -37.6284 19.2897 -38.2266 -3.61691 TIMING: 43196000 CPU: 19313.8, 0.00844533/step Wall: 19313.8, 0.00844533/step, 15.9617 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43196000 1860.0897 10325.4398 6767.6644 93.1053 -67743.4131 -559.3058 0.0000 0.0000 22016.7340 -27239.6858 311.1296 -49256.4197 -27065.3235 311.1153 329.2317 351.7953 311480.0726 -13.7698 -13.4204 PRESSURE: 43196500 189.717 -432.307 -434.469 -432.307 -512.552 -199.576 -434.469 -199.576 203.651 GPRESSURE: 43196500 41.4681 -525.578 -246.092 -305.49 -335.444 -219.468 -182.543 -277.166 252.629 PRESSAVG: 43196500 -6.1337 -34.7665 -15.4054 -34.7665 -59.3592 20.8648 -15.4054 20.8648 -5.57232 GPRESSAVG: 43196500 -8.78432 -36.4874 -15.0263 -33.5652 -58.9689 20.5562 -17.0417 19.3607 -4.28029 TIMING: 43196500 CPU: 19318, 0.00836207/step Wall: 19318, 0.00836207/step, 15.8031 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43196500 1881.3264 10321.3585 6838.2001 76.0173 -67960.2585 -529.8330 0.0000 0.0000 22047.2827 -27325.9065 311.5613 -49373.1892 -27157.3374 310.7874 -39.7282 -13.7824 310541.7633 -23.6884 -24.0112 PRESSURE: 43197000 438.686 -119.676 102.014 -119.676 249.822 70.3182 102.014 70.3182 -271.885 GPRESSURE: 43197000 482.777 -264.115 72.2739 -338.281 257.899 0.34927 189.564 -7.56691 -289.14 PRESSAVG: 43197000 58.0261 -49.9561 -7.13563 -49.9561 -63.4168 -17.1759 -7.13563 -17.1759 -2.83101 GPRESSAVG: 43197000 57.9109 -49.4094 -10.3908 -50.8486 -65.2792 -20.2786 -8.69453 -17.5944 -3.16588 TIMING: 43197000 CPU: 19322.3, 0.00844198/step Wall: 19322.3, 0.00844198/step, 15.953 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43197000 1914.8853 10405.5661 6865.2403 94.5865 -67902.0237 -511.5379 0.0000 0.0000 21916.3998 -27216.8836 309.7117 -49133.2833 -27049.5182 310.3558 138.8740 150.5120 310224.4766 -2.7406 -3.5114 LDB: ============= START OF LOAD BALANCING ============== 19325.3 LDB: ============== END OF LOAD BALANCING =============== 19325.3 LDB: =============== DONE WITH MIGRATION ================ 19325.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19325.7 LDB: Largest compute 3069 load 0.040153 is 13.5% of average load 0.296772 LDB: Average compute 0.010209 is 3.4% of average load 0.296772 LDB: TIME 19325.7 LOAD: AVG 0.296772 MAX 0.322356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19325.7 LOAD: AVG 0.296772 MAX 0.322356 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19325.7 LOAD: AVG 0.296772 MAX 0.312988 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19325.7 LDB: =============== DONE WITH MIGRATION ================ 19325.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43197500 411.617 185.981 352.571 185.981 -283.8 260.909 352.571 260.909 297.459 GPRESSURE: 43197500 586.126 221.077 449.838 172.174 -340.829 164.614 107.938 235.091 159.556 PRESSAVG: 43197500 -9.29254 3.75739 -26.6297 3.75739 -5.82685 -41.662 -26.6297 -41.662 21.5354 GPRESSAVG: 43197500 -10.1531 5.41917 -26.643 3.69096 -4.91493 -41.6154 -26.9687 -41.129 20.3707 TIMING: 43197500 CPU: 19326.5, 0.0084394/step Wall: 19326.5, 0.0084394/step, 15.9469 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43197500 1837.4846 10279.7498 6838.4585 88.4506 -67744.5098 -630.9477 0.0000 0.0000 22033.5720 -27297.7420 311.3675 -49331.3139 -27128.0438 310.4302 141.7586 134.9510 311226.2292 2.1387 1.7676 PRESSURE: 43198000 -477.29 -125.773 -148.063 -125.773 -151.33 -177.769 -148.063 -177.769 -367.984 GPRESSURE: 43198000 -299.12 -92.2199 -154.667 -224.709 -149.161 -299.329 -68.3568 -20.3153 -472.203 PRESSAVG: 43198000 9.80545 -10.1885 -0.263279 -10.1885 -17.4468 -68.3838 -0.263279 -68.3838 4.57229 GPRESSAVG: 43198000 7.8483 -9.44544 -0.0403009 -9.68039 -18.152 -67.8805 -2.86405 -68.6337 5.31692 TIMING: 43198000 CPU: 19330.7, 0.00838905/step Wall: 19330.7, 0.00838905/step, 15.8506 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43198000 1838.8819 10419.0012 6850.8937 92.8061 -67559.7528 -663.5241 0.0000 0.0000 21987.9993 -27033.6948 310.7235 -49021.6941 -26856.5349 311.2744 -332.2014 -306.8281 312085.7843 -1.0230 -1.6623 PRESSURE: 43198500 218.766 -141.367 -39.5513 -141.367 283.744 132.705 -39.5513 132.705 225.359 GPRESSURE: 43198500 336.414 -54.366 -48.3077 -238.723 192.2 125.916 -89.2969 -5.48638 319.286 PRESSAVG: 43198500 28.8719 12.3284 -47.2917 12.3284 -3.26684 22.1351 -47.2917 22.1351 18.4001 GPRESSAVG: 43198500 27.1331 13.1445 -46.1222 8.9614 -4.36943 21.2033 -46.9837 20.1191 19.298 TIMING: 43198500 CPU: 19334.9, 0.00839634/step Wall: 19334.9, 0.00839634/step, 15.8633 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43198500 1910.7561 10394.5137 6836.8340 82.5651 -68060.4593 -334.2564 0.0000 0.0000 22059.3150 -27110.7319 311.7313 -49170.0469 -26931.0343 312.4356 242.6230 282.6332 311472.7414 14.6684 14.0206 LDB: ============= START OF LOAD BALANCING ============== 19338.8 LDB: ============== END OF LOAD BALANCING =============== 19338.8 LDB: =============== DONE WITH MIGRATION ================ 19338.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19339.1 LDB: Largest compute 754 load 0.040910 is 13.8% of average load 0.295930 LDB: Average compute 0.010160 is 3.4% of average load 0.295930 LDB: TIME 19339.1 LOAD: AVG 0.29593 MAX 0.323431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19339.1 LOAD: AVG 0.29593 MAX 0.323431 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19339.1 LOAD: AVG 0.29593 MAX 0.311789 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19339.1 LDB: =============== DONE WITH MIGRATION ================ 19339.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43199000 103.585 138.297 131.426 138.297 -1.24758 104.242 131.426 104.242 -72.9399 GPRESSURE: 43199000 225.267 237.698 105.54 198.46 -152.551 72.8112 149.874 44.3185 -11.9589 PRESSAVG: 43199000 17.1035 6.42209 17.6066 6.42209 -75.0739 -1.19998 17.6066 -1.19998 13.2117 GPRESSAVG: 43199000 17.8792 7.44428 18.4484 9.44668 -74.6743 -1.33736 18.3719 -1.8891 12.6069 TIMING: 43199000 CPU: 19339.1, 0.00841304/step Wall: 19339.1, 0.00841304/step, 15.8936 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43199000 1877.2049 10408.6874 6820.8949 84.3862 -68002.1227 -597.8165 0.0000 0.0000 21870.6016 -27538.1644 309.0645 -49408.7659 -27370.5176 310.9434 9.7992 20.2523 311072.4696 -14.9196 -14.7294 PRESSURE: 43199500 65.8949 -432.17 147.091 -432.17 230.145 346.182 147.091 346.182 581.527 GPRESSURE: 43199500 32.0684 -227.697 134.076 -526.863 278.058 99.4715 -166 414.445 599.226 PRESSAVG: 43199500 -15.2056 -12.4007 19.5791 -12.4007 47.0054 31.2005 19.5791 31.2005 7.33874 GPRESSAVG: 43199500 -14.483 -11.928 19.51 -12.8611 46.8013 32.4171 20.5727 30.9805 8.23993 TIMING: 43199500 CPU: 19343.3, 0.00843224/step Wall: 19343.3, 0.00843224/step, 15.9287 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43199500 1845.7488 10405.5517 6845.8466 86.8864 -67712.7371 -713.3413 0.0000 0.0000 22028.7829 -27213.2619 311.2999 -49242.0448 -27035.4812 309.5789 292.5224 303.1174 310754.2734 13.0462 13.5194 WRITING COORDINATES TO DCD FILE AT STEP 43200000 WRITING COORDINATES TO RESTART FILE AT STEP 43200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43200000 404.762 -199.033 82.9849 -199.033 -96.8561 -57.6406 82.9849 -57.6406 52.2094 GPRESSURE: 43200000 527.678 -52.3251 83.3247 18.5243 28.416 -66.8887 136.644 -183.866 -158.194 PRESSAVG: 43200000 27.5136 -59.5581 24.8597 -59.5581 -12.6179 23.7259 24.8597 23.7259 20.3016 GPRESSAVG: 43200000 24.8842 -59.3455 23.9194 -58.2322 -11.9778 24.8444 25.9711 23.6021 21.2787 TIMING: 43200000 CPU: 19347.6, 0.00854508/step Wall: 19347.6, 0.00854508/step, 16.1407 hours remaining, 3839.140625 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: 43200000 1850.4393 10343.7768 6847.0205 95.5852 -68018.6896 -603.3592 0.0000 0.0000 22167.7183 -27317.5087 313.2632 -49485.2271 -27144.6489 311.1666 120.0386 132.6333 310120.7662 11.7324 11.3950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43200000 LDB: ============= START OF LOAD BALANCING ============== 19352.3 LDB: ============== END OF LOAD BALANCING =============== 19352.3 LDB: =============== DONE WITH MIGRATION ================ 19352.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19352.7 LDB: Largest compute 754 load 0.043841 is 14.8% of average load 0.296767 LDB: Average compute 0.010184 is 3.4% of average load 0.296767 LDB: TIME 19352.7 LOAD: AVG 0.296767 MAX 0.328363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19352.7 LOAD: AVG 0.296767 MAX 0.328363 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19352.7 LOAD: AVG 0.296767 MAX 0.312523 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19352.7 LDB: =============== DONE WITH MIGRATION ================ 19352.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43200500 -210.851 -133.004 223.841 -133.004 238.344 -10.5438 223.841 -10.5438 347.099 GPRESSURE: 43200500 -148.2 -161.679 91.6 -80.1557 307.789 -46.5356 199.146 26.9128 314.718 PRESSAVG: 43200500 -66.3066 -63.4253 -30.0014 -63.4253 19.5747 -26.803 -30.0014 -26.803 8.04102 GPRESSAVG: 43200500 -64.555 -66.305 -29.7831 -64.0635 20.2687 -26.7077 -31.1381 -25.499 6.01396 TIMING: 43200500 CPU: 19351.8, 0.0085308/step Wall: 19351.8, 0.0085308/step, 16.1125 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43200500 1862.2355 10314.1228 6836.8690 82.2211 -67812.9502 -545.2995 0.0000 0.0000 22042.5037 -27220.2976 311.4937 -49262.8013 -27036.2985 311.3178 124.8641 158.1025 310153.6782 -12.8970 -12.7574 PRESSURE: 43201000 -43.7195 -111.169 264.402 -111.169 91.7313 -58.2338 264.402 -58.2338 -264.276 GPRESSURE: 43201000 -37.8934 90.2952 247.811 -304.339 173.788 -109.082 160.355 -166.512 -310.752 PRESSAVG: 43201000 29.9732 -49.7191 -0.643854 -49.7191 -3.44725 -0.399611 -0.643854 -0.399611 -6.72967 GPRESSAVG: 43201000 29.6961 -48.0141 -0.865004 -50.4449 -3.72985 -0.795374 -1.67651 -2.74468 -5.61769 TIMING: 43201000 CPU: 19356, 0.00841332/step Wall: 19356, 0.00841332/step, 15.8895 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43201000 1866.1370 10279.5398 6803.3715 85.7569 -67982.2665 -525.3366 0.0000 0.0000 21788.8338 -27683.9640 307.9090 -49472.7978 -27525.7365 309.4328 -72.0880 -58.2856 311551.6390 6.5987 6.7828 PRESSURE: 43201500 -664.902 295.112 156.911 295.112 -233.768 -10.2067 156.911 -10.2067 497.41 GPRESSURE: 43201500 -635.954 171.481 112.086 471.841 -111.688 62.1351 342.531 -210.465 385.465 PRESSAVG: 43201500 92.16 -38.2351 -31.0739 -38.2351 -65.7998 -14.9787 -31.0739 -14.9787 20.295 GPRESSAVG: 43201500 93.1044 -42.3315 -32.0257 -39.6048 -66.199 -13.2459 -32.3346 -15.4171 18.9458 TIMING: 43201500 CPU: 19360.3, 0.00844435/step Wall: 19360.3, 0.00844435/step, 15.9469 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43201500 1833.8701 10423.2004 6862.3659 80.9278 -67886.6693 -625.4373 0.0000 0.0000 21975.9184 -27335.8240 310.5528 -49311.7424 -27179.1306 308.5784 -133.7534 -120.7258 309638.1645 15.5517 15.2838 LDB: ============= START OF LOAD BALANCING ============== 19365.9 LDB: ============== END OF LOAD BALANCING =============== 19365.9 LDB: =============== DONE WITH MIGRATION ================ 19365.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19366.2 LDB: Largest compute 754 load 0.040895 is 13.8% of average load 0.297092 LDB: Average compute 0.010221 is 3.4% of average load 0.297092 LDB: TIME 19366.2 LOAD: AVG 0.297092 MAX 0.323302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19366.2 LOAD: AVG 0.297092 MAX 0.323302 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19366.2 LOAD: AVG 0.297092 MAX 0.313175 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19366.2 LDB: =============== DONE WITH MIGRATION ================ 19366.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43202000 342.652 -46.1904 -63.8579 -46.1904 -80.074 38.4034 -63.8579 38.4034 34.5842 GPRESSURE: 43202000 487.796 -90.1834 -20.9861 56.7156 -127.428 61.9566 87.2047 234.365 47.0529 PRESSAVG: 43202000 -22.8061 -32.9227 45.0457 -32.9227 11.1868 -18.9469 45.0457 -18.9469 -11.6335 GPRESSAVG: 43202000 -22.9514 -32.4598 44.2872 -33.9723 11.231 -20.0561 44.3377 -20.0799 -10.226 TIMING: 43202000 CPU: 19364.5, 0.008465/step Wall: 19364.5, 0.008465/step, 15.9847 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43202000 1852.7282 10308.3014 6826.4337 70.7565 -67805.5919 -631.2004 0.0000 0.0000 21957.5924 -27420.9802 310.2938 -49378.5726 -27248.8236 310.1309 99.0540 135.8072 310965.3105 -7.7509 -7.3155 PRESSURE: 43202500 -84.436 137.169 -83.0946 137.169 -342.835 -37.6864 -83.0946 -37.6864 -944.77 GPRESSURE: 43202500 -192.393 16.038 -78.1516 -30.0012 -315.91 7.10892 34.8623 174.969 -804.612 PRESSAVG: 43202500 15.7971 -5.20054 -58.9838 -5.20054 -0.476532 2.8778 -58.9838 2.8778 -2.6661 GPRESSAVG: 43202500 15.5806 -5.00556 -57.4042 -4.83401 1.54294 3.28587 -57.0169 3.23265 -3.57017 TIMING: 43202500 CPU: 19368.7, 0.00845193/step Wall: 19368.7, 0.00845193/step, 15.9589 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43202500 1913.8265 10415.5023 6859.9869 90.2891 -67925.5322 -597.3718 0.0000 0.0000 22002.9152 -27240.3838 310.9343 -49243.2990 -27068.9963 309.7183 -457.3469 -437.6385 311169.7037 4.2182 4.5178 PRESSURE: 43203000 -383.959 114.533 -533.116 114.533 -405.746 -724.41 -533.116 -724.41 229.72 GPRESSURE: 43203000 -284.974 -16.6099 -447.016 -118.762 -487.661 -589.485 -420.34 -758.492 261.137 PRESSAVG: 43203000 69.5054 28.1775 -33.2666 28.1775 -24.9745 -25.6934 -33.2666 -25.6934 13.1199 GPRESSAVG: 43203000 70.0419 26.4346 -34.6825 27.4836 -24.0517 -27.6873 -31.8574 -24.9685 12.3834 TIMING: 43203000 CPU: 19372.9, 0.00846168/step Wall: 19372.9, 0.00846168/step, 15.9761 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43203000 1853.7138 10371.5027 6824.8866 92.3605 -67825.1715 -562.0903 0.0000 0.0000 22016.9952 -27227.8030 311.1333 -49244.7982 -27054.6901 310.6313 -186.6617 -170.4994 310590.7130 19.2169 19.4579 PRESSURE: 43203500 43.7329 76.8682 110.537 76.8682 168.503 79.1058 110.537 79.1058 213.692 GPRESSURE: 43203500 114.309 7.15776 -13.4258 2.40973 87.5706 109.098 1.62085 192.345 300.946 PRESSAVG: 43203500 32.7697 3.70362 61.6138 3.70362 -74.734 -4.1416 61.6138 -4.1416 -3.10809 GPRESSAVG: 43203500 34.3706 5.62304 62.5467 2.37062 -72.9566 -6.27951 60.6838 -1.7171 -1.40405 TIMING: 43203500 CPU: 19377.2, 0.00843767/step Wall: 19377.2, 0.00843767/step, 15.9296 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43203500 1926.1557 10262.4472 6837.8773 79.9078 -67502.0885 -638.6287 0.0000 0.0000 22062.5503 -26971.7789 311.7770 -49034.3292 -26797.0506 311.6531 141.9759 167.6086 312013.3197 -15.0241 -13.3300 LDB: ============= START OF LOAD BALANCING ============== 19379.4 LDB: ============== END OF LOAD BALANCING =============== 19379.4 LDB: =============== DONE WITH MIGRATION ================ 19379.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19379.7 LDB: Largest compute 1888 load 0.038911 is 13.1% of average load 0.296599 LDB: Average compute 0.010181 is 3.4% of average load 0.296599 LDB: TIME 19379.7 LOAD: AVG 0.296599 MAX 0.324889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19379.7 LOAD: AVG 0.296599 MAX 0.324889 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19379.7 LOAD: AVG 0.296599 MAX 0.312735 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19379.7 LDB: =============== DONE WITH MIGRATION ================ 19379.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43204000 108.183 252.618 -310.872 252.618 -162.156 137.895 -310.872 137.895 -256.418 GPRESSURE: 43204000 45.0246 179.384 -269.905 8.26328 -226.846 270.749 -385.715 38.0853 -138.597 PRESSAVG: 43204000 72.6034 -19.7547 -49.3889 -19.7547 -66.8002 8.9791 -49.3889 8.9791 51.7826 GPRESSAVG: 43204000 70.586 -20.81 -50.1222 -20.97 -67.3203 9.42035 -48.5894 8.52798 51.4871 TIMING: 43204000 CPU: 19381.4, 0.00841338/step Wall: 19381.4, 0.00841338/step, 15.8826 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43204000 1880.4232 10325.9521 6872.0569 95.2764 -67457.4213 -592.5918 0.0000 0.0000 21974.5726 -26901.7319 310.5338 -48876.3044 -26738.1380 312.1967 -103.4638 -106.8062 311790.2956 19.1953 18.2509 PRESSURE: 43204500 -666.269 -513.148 146.914 -513.148 -29.8236 106.081 146.914 106.081 77.5427 GPRESSURE: 43204500 -566.987 -431.262 239.666 -386.087 -45.4961 165.323 143.999 -55.7173 50.1586 PRESSAVG: 43204500 70.8414 -60.2391 2.0157 -60.2391 -48.4912 -35.0987 2.0157 -35.0987 -29.0019 GPRESSAVG: 43204500 71.1619 -60.7547 2.4244 -57.5545 -48.1032 -35.3353 1.49439 -34.9449 -29.1091 TIMING: 43204500 CPU: 19385.6, 0.00848721/step Wall: 19385.6, 0.00848721/step, 16.0208 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43204500 1935.4820 10196.2786 6790.3161 84.9115 -67598.5220 -569.1066 0.0000 0.0000 22100.7569 -27059.8836 312.3170 -49160.6404 -26888.0550 311.7672 -206.1832 -187.4415 311687.8008 -2.2173 -2.0168 PRESSURE: 43205000 -309.639 -241.628 5.41837 -241.628 -751.52 -428.261 5.41837 -428.261 214.785 GPRESSURE: 43205000 -393.525 -180.682 117.156 -325.116 -691.391 -318.273 131.916 -173.803 215.774 PRESSAVG: 43205000 -33.213 -4.50564 -42.4163 -4.50564 51.9277 -23.2141 -42.4163 -23.2141 31.6747 GPRESSAVG: 43205000 -33.0471 -3.60333 -41.4809 -3.01722 52.4285 -23.3628 -43.3811 -23.9699 31.2697 TIMING: 43205000 CPU: 19389.8, 0.00840149/step Wall: 19389.8, 0.00840149/step, 15.8578 hours remaining, 3839.140625 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: 43205000 1898.7309 10419.3786 6843.5183 90.7101 -67772.6728 -598.3589 0.0000 0.0000 21996.3765 -27122.3173 310.8419 -49118.6938 -26948.6900 311.8052 -282.1245 -289.7142 312338.9313 16.7965 16.8837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43205000 WRITING COORDINATES TO DCD FILE AT STEP 43205000 WRITING COORDINATES TO RESTART FILE AT STEP 43205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43205000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19392.9 LDB: ============== END OF LOAD BALANCING =============== 19392.9 LDB: =============== DONE WITH MIGRATION ================ 19392.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19393.2 LDB: Largest compute 754 load 0.042099 is 14.1% of average load 0.297690 LDB: Average compute 0.010216 is 3.4% of average load 0.297690 LDB: TIME 19393.2 LOAD: AVG 0.29769 MAX 0.321315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19393.2 LOAD: AVG 0.29769 MAX 0.321315 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19393.2 LOAD: AVG 0.29769 MAX 0.313169 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19393.2 LDB: =============== DONE WITH MIGRATION ================ 19393.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43205500 -63.9651 118.463 12.4144 118.463 -487.374 -115.272 12.4144 -115.272 -239.266 GPRESSURE: 43205500 -78.2952 -10.1116 -83.7234 181.507 -531.709 -166.988 51.8073 65.7483 -177.053 PRESSAVG: 43205500 46.8363 16.9019 -51.1577 16.9019 -80.6332 39.1497 -51.1577 39.1497 -12.7819 GPRESSAVG: 43205500 46.6538 17.6811 -53.7127 16.0842 -78.7046 39.4186 -50.3984 40.4903 -16.1169 TIMING: 43205500 CPU: 19394, 0.00842559/step Wall: 19394, 0.00842559/step, 15.9021 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43205500 1859.9841 10481.7203 6822.0876 94.6660 -67977.7532 -553.0373 0.0000 0.0000 22044.0024 -27228.3301 311.5149 -49272.3325 -27049.6511 311.4866 -263.5351 -262.3524 310954.9473 -15.5263 -16.0559 PRESSURE: 43206000 64.1618 -152.098 208.452 -152.098 -345.511 -26.7181 208.452 -26.7181 -496.628 GPRESSURE: 43206000 117.519 100.168 39.8076 -108.7 -375.96 143.405 161.038 -48.9054 -552.495 PRESSAVG: 43206000 52.5533 15.078 14.2549 15.078 -45.6199 34.2203 14.2549 34.2203 -21.1757 GPRESSAVG: 43206000 53.0407 14.3794 13.7633 15.3546 -47.0695 34.6503 13.1911 33.0968 -19.8712 TIMING: 43206000 CPU: 19398.2, 0.00840483/step Wall: 19398.2, 0.00840483/step, 15.8618 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43206000 1933.0214 10245.7042 6862.9221 80.0867 -67801.5344 -552.5572 0.0000 0.0000 21897.4001 -27334.9571 309.4432 -49232.3572 -27169.8390 310.3737 -259.3257 -270.3122 310972.0545 -4.7474 -4.6334 PRESSURE: 43206500 -302.216 421.842 -140.688 421.842 -571.29 272.578 -140.688 272.578 247.575 GPRESSURE: 43206500 -303.44 302.499 -210.734 295.988 -538.227 117.369 -87.3129 240.7 286.192 PRESSAVG: 43206500 37.3979 47.5707 36.5041 47.5707 -5.23287 6.87259 36.5041 6.87259 10.908 GPRESSAVG: 43206500 38.2758 47.3816 37.6404 48.7119 -6.44563 4.32003 36.0898 7.68861 11.9478 TIMING: 43206500 CPU: 19402.4, 0.00838512/step Wall: 19402.4, 0.00838512/step, 15.8234 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43206500 1884.5551 10285.3474 6818.0563 81.3623 -68055.1672 -665.0309 0.0000 0.0000 21998.0022 -27652.8748 310.8649 -49650.8770 -27487.2863 309.9742 -208.6438 -185.1585 310764.0720 14.3577 14.5927 LDB: ============= START OF LOAD BALANCING ============== 19406.3 LDB: ============== END OF LOAD BALANCING =============== 19406.3 LDB: =============== DONE WITH MIGRATION ================ 19406.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19406.7 LDB: Largest compute 2960 load 0.039234 is 13.2% of average load 0.297222 LDB: Average compute 0.010215 is 3.4% of average load 0.297222 LDB: TIME 19406.7 LOAD: AVG 0.297222 MAX 0.322294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19406.7 LOAD: AVG 0.297222 MAX 0.322294 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19406.7 LOAD: AVG 0.297222 MAX 0.313468 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19406.7 LDB: =============== DONE WITH MIGRATION ================ 19406.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43207000 -554.991 230.909 -134.376 230.909 -224.794 57.1714 -134.376 57.1714 28.3434 GPRESSURE: 43207000 -587.961 184.799 -297.669 166.137 -152.643 93.6233 -14.2954 42.034 -0.160876 PRESSAVG: 43207000 -27.4581 -9.21401 -14.6959 -9.21401 -30.8973 57.6146 -14.6959 57.6146 -2.12407 GPRESSAVG: 43207000 -26.9554 -9.05659 -14.7277 -10.0929 -29.7805 55.2554 -17.9837 58.6578 -2.19028 TIMING: 43207000 CPU: 19406.6, 0.00844769/step Wall: 19406.6, 0.00844769/step, 15.9403 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43207000 1848.8892 10390.1230 6840.1197 69.6045 -67993.2180 -532.4715 0.0000 0.0000 22057.0067 -27319.9465 311.6987 -49376.9531 -27153.2002 309.8050 -250.4805 -246.9216 310240.2031 -20.1598 -19.6420 PRESSURE: 43207500 -113.909 -195.441 349.935 -195.441 271.39 66.1944 349.935 66.1944 -183.449 GPRESSURE: 43207500 -8.21198 -16.7306 144.75 -211.603 192.869 39.0846 412.515 189.98 -155.883 PRESSAVG: 43207500 -11.7578 8.90547 47.9883 8.90547 -15.2435 33.1174 47.9883 33.1174 26.9997 GPRESSAVG: 43207500 -13.5659 9.72195 47.2559 10.5901 -15.1777 34.35 46.8816 31.4598 26.4544 TIMING: 43207500 CPU: 19410.9, 0.00843494/step Wall: 19410.9, 0.00843494/step, 15.9151 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43207500 1892.6893 10446.2393 6804.2956 72.7626 -67683.9539 -821.7006 0.0000 0.0000 22015.4279 -27274.2399 311.1111 -49289.6678 -27102.1171 310.5675 -8.6557 9.5915 309617.5820 -0.0005 -0.7630 PRESSURE: 43208000 608.259 -185.695 -197.517 -185.695 -300.107 234.395 -197.517 234.395 284.798 GPRESSURE: 43208000 552.947 7.22265 -28.4307 -175.223 -225.622 385.882 -57.2165 343.616 359.684 PRESSAVG: 43208000 36.4886 60.4369 -26.6844 60.4369 -57.7918 -29.7425 -26.6844 -29.7425 -18.6582 GPRESSAVG: 43208000 36.1842 60.0046 -25.289 59.2945 -59.4082 -28.4024 -23.9305 -29.3955 -19.7343 TIMING: 43208000 CPU: 19415.1, 0.00841545/step Wall: 19415.1, 0.00841545/step, 15.8771 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43208000 1877.8122 10293.7637 6780.5699 63.9047 -67613.8205 -630.8107 0.0000 0.0000 22032.7127 -27195.8680 311.3554 -49228.5807 -27014.0759 310.4958 197.6503 229.0031 310744.6633 -13.3205 -14.3194 LDB: ============= START OF LOAD BALANCING ============== 19419.8 LDB: ============== END OF LOAD BALANCING =============== 19419.8 LDB: =============== DONE WITH MIGRATION ================ 19419.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19420.2 LDB: Largest compute 754 load 0.038900 is 13.1% of average load 0.297122 LDB: Average compute 0.010218 is 3.4% of average load 0.297122 LDB: TIME 19420.2 LOAD: AVG 0.297122 MAX 0.321423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19420.2 LOAD: AVG 0.297122 MAX 0.321423 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19420.2 LOAD: AVG 0.297122 MAX 0.313354 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19420.2 LDB: =============== DONE WITH MIGRATION ================ 19420.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43208500 411.252 42.0479 -305.939 42.0479 -73.3212 -141.443 -305.939 -141.443 204.792 GPRESSURE: 43208500 458.214 39.3585 -465.86 -114.89 -48.6774 -80.3366 -241.478 -136.52 130.47 PRESSAVG: 43208500 48.5054 31.2382 -12.3923 31.2382 -5.61205 24.1977 -12.3923 24.1977 23.6348 GPRESSAVG: 43208500 50.1662 33.8095 -12.4731 33.9904 -7.32534 23.7259 -13.2376 22.5518 23.9359 TIMING: 43208500 CPU: 19419.3, 0.00842509/step Wall: 19419.3, 0.00842509/step, 15.8942 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43208500 1880.1570 10349.2130 6813.5117 75.3676 -67831.6399 -468.2218 0.0000 0.0000 22162.3301 -27019.2822 313.1871 -49181.6123 -26854.3023 311.4263 180.9074 180.0022 310096.0191 22.1760 22.2589 PRESSURE: 43209000 -151.35 150.398 47.3236 150.398 381.823 35.5717 47.3236 35.5717 105.885 GPRESSURE: 43209000 -73.1239 251.264 232.975 219.336 467.531 20.0382 45.8799 295.225 30.1813 PRESSAVG: 43209000 63.3168 29.103 2.12569 29.103 -13.1255 40.0209 2.12569 40.0209 35.1072 GPRESSAVG: 43209000 62.8295 30.2913 2.70574 30.555 -12.8232 39.5989 3.24317 43.5298 34.302 TIMING: 43209000 CPU: 19423.4, 0.0083124/step Wall: 19423.4, 0.0083124/step, 15.6804 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43209000 1870.2213 10409.4205 6829.9856 88.4322 -67724.4333 -569.6071 0.0000 0.0000 21863.5948 -27232.3862 308.9655 -49095.9809 -27058.8552 311.3786 112.1193 141.5296 311324.2866 28.4328 28.1028 PRESSURE: 43209500 -257.926 173.264 573.604 173.264 -319.159 43.1063 573.604 43.1063 -88.0908 GPRESSURE: 43209500 -218.438 288.996 409.959 55.6517 -271.279 11.7846 349.544 22.5572 -99.8479 PRESSAVG: 43209500 -49.4325 -39.5046 -12.6606 -39.5046 36.9291 27.8064 -12.6606 27.8064 -40.8929 GPRESSAVG: 43209500 -51.1922 -37.1972 -11.7473 -41.1183 36.3276 29.2871 -13.4559 27.0931 -41.6185 TIMING: 43209500 CPU: 19427.6, 0.00838105/step Wall: 19427.6, 0.00838105/step, 15.8088 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43209500 1890.4285 10345.8714 6831.2159 88.5797 -67583.4918 -832.5004 0.0000 0.0000 22010.0609 -27249.8357 311.0353 -49259.8966 -27079.0694 311.1195 -221.7251 -196.5218 310179.0194 -17.7988 -18.8277 LDB: ============= START OF LOAD BALANCING ============== 19433.2 LDB: ============== END OF LOAD BALANCING =============== 19433.2 LDB: =============== DONE WITH MIGRATION ================ 19433.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19433.6 LDB: Largest compute 754 load 0.040408 is 13.6% of average load 0.297898 LDB: Average compute 0.010236 is 3.4% of average load 0.297898 LDB: TIME 19433.6 LOAD: AVG 0.297898 MAX 0.317863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19433.6 LOAD: AVG 0.297898 MAX 0.317863 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19433.6 LOAD: AVG 0.297898 MAX 0.314117 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19433.6 LDB: =============== DONE WITH MIGRATION ================ 19433.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43210000 -337.997 -23.225 -210.679 -23.225 -725.326 76.1329 -210.679 76.1329 466.564 GPRESSURE: 43210000 -263.644 -62.2801 -197.935 -110.53 -537.613 177.7 -199.225 114.595 243.93 PRESSAVG: 43210000 1.32921 -23.9491 -10.7067 -23.9491 -14.2098 29.6472 -10.7067 29.6472 18.8065 GPRESSAVG: 43210000 2.54417 -27.2466 -10.7581 -21.8353 -16.3164 30.8496 -8.61041 28.0406 19.0963 TIMING: 43210000 CPU: 19431.8, 0.0084163/step Wall: 19431.8, 0.0084163/step, 15.8741 hours remaining, 3839.140625 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: 43210000 1838.0973 10304.2870 6818.3845 89.7556 -67664.3683 -713.8905 0.0000 0.0000 22048.1558 -27279.5786 311.5736 -49327.7344 -27097.0757 310.7572 -198.9199 -185.7758 311166.1031 1.9753 1.7747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43210000 WRITING COORDINATES TO DCD FILE AT STEP 43210000 WRITING COORDINATES TO RESTART FILE AT STEP 43210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43210500 -425.014 2.43885 174.259 2.43885 -73.6948 -336.244 174.259 -336.244 99.002 GPRESSURE: 43210500 -398.802 89.4324 276.411 -151.089 -53.8428 -158.086 211.755 -192.23 1.58912 PRESSAVG: 43210500 11.6121 -41.6336 -30.3649 -41.6336 -42.5114 26.1403 -30.3649 26.1403 14.6823 GPRESSAVG: 43210500 11.5957 -42.2198 -27.4938 -41.9264 -41.6805 28.8361 -29.0988 27.4388 14.4031 TIMING: 43210500 CPU: 19436, 0.00841432/step Wall: 19436, 0.00841432/step, 15.8692 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43210500 1871.0307 10299.4571 6792.9448 84.4492 -67925.6429 -571.9592 0.0000 0.0000 21994.3808 -27455.3395 310.8137 -49449.7203 -27276.9546 310.4781 -133.2355 -150.3518 311318.4377 -5.4057 -5.2272 PRESSURE: 43211000 -855.567 24.7981 89.2678 24.7981 183.098 220.349 89.2678 220.349 370.978 GPRESSURE: 43211000 -747.891 -96.1475 232.921 223.831 130.962 242.522 -133.775 249.153 317.562 PRESSAVG: 43211000 9.21922 -70.0695 -72.3259 -70.0695 -8.83865 38.1259 -72.3259 38.1259 9.64035 GPRESSAVG: 43211000 9.0167 -68.3604 -74.6059 -70.8441 -9.96953 38.2582 -72.0186 40.367 10.3479 TIMING: 43211000 CPU: 19440.2, 0.008323/step Wall: 19440.2, 0.008323/step, 15.6958 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43211000 1919.1479 10358.5744 6865.6654 84.7887 -68148.2970 -434.2928 0.0000 0.0000 22009.7227 -27344.6908 311.0305 -49354.4135 -27183.1852 310.2489 -100.4973 -99.7891 310915.0304 3.3403 3.1317 PRESSURE: 43211500 64.4282 -337.782 345.567 -337.782 157.229 356.514 345.567 356.514 -336.965 GPRESSURE: 43211500 -171.949 -157.6 354.24 -385.52 277.507 445.765 406.918 368.97 -118.62 PRESSAVG: 43211500 -54.7042 -0.92246 -7.87798 -0.92246 54.0981 41.927 -7.87798 41.927 9.4671 GPRESSAVG: 43211500 -54.8944 -1.85522 -7.67581 -0.392507 55.8657 41.0456 -7.3057 38.7362 11.5711 TIMING: 43211500 CPU: 19444.4, 0.00836701/step Wall: 19444.4, 0.00836701/step, 15.7776 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43211500 1930.8717 10284.5391 6852.7970 101.9096 -67851.8659 -496.7149 0.0000 0.0000 21889.3911 -27289.0723 309.3300 -49178.4634 -27126.9331 310.7498 -38.4358 -4.3539 310029.5865 2.9537 4.1808 LDB: ============= START OF LOAD BALANCING ============== 19446.6 LDB: ============== END OF LOAD BALANCING =============== 19446.6 LDB: =============== DONE WITH MIGRATION ================ 19446.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19447 LDB: Largest compute 2960 load 0.041103 is 13.7% of average load 0.298947 LDB: Average compute 0.010265 is 3.4% of average load 0.298947 LDB: TIME 19447 LOAD: AVG 0.298947 MAX 0.32268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19447 LOAD: AVG 0.298947 MAX 0.32268 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19447 LOAD: AVG 0.298947 MAX 0.315303 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19447 LDB: =============== DONE WITH MIGRATION ================ 19447 Info: useSync: 1 useProxySync: 0 PRESSURE: 43212000 -362.76 119.963 355.227 119.963 -77.0808 80.5644 355.227 80.5644 -448.816 GPRESSURE: 43212000 -403.822 103.167 178.254 12.5434 80.1403 -37.6223 227.155 37.2915 -499.972 PRESSAVG: 43212000 -67.7368 7.19833 40.729 7.19833 60.2629 -14.9776 40.729 -14.9776 18.8293 GPRESSAVG: 43212000 -65.551 8.34987 39.097 7.73787 60.0193 -14.1654 40.5113 -14.6716 18.508 TIMING: 43212000 CPU: 19448.6, 0.00844034/step Wall: 19448.6, 0.00844034/step, 15.9147 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43212000 1892.9360 10369.9467 6844.8976 86.6902 -67848.3264 -754.5524 0.0000 0.0000 21755.8512 -27652.5570 307.4429 -49408.4082 -27490.1669 309.6271 -296.2190 -274.5515 309599.0502 3.7851 4.3254 PRESSURE: 43212500 -264.233 60.1248 -105.983 60.1248 -607.8 -105.218 -105.983 -105.218 -363.383 GPRESSURE: 43212500 -170.545 130.872 88.84 -32.7895 -594.545 -120.145 11.8276 134.247 -405.111 PRESSAVG: 43212500 -31.0942 -9.07573 6.5078 -9.07573 77.485 41.293 6.5078 41.293 14.2102 GPRESSAVG: 43212500 -31.899 -9.72731 6.40568 -10.6149 77.1596 41.8194 4.65432 42.6888 15.1308 TIMING: 43212500 CPU: 19452.8, 0.00838459/step Wall: 19452.8, 0.00838459/step, 15.8084 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43212500 1883.9948 10305.0813 6766.0454 97.3483 -67975.4769 -693.2112 0.0000 0.0000 21942.5985 -27673.6198 310.0819 -49616.2183 -27507.2111 309.2448 -411.8052 -390.0669 310542.6673 20.2003 20.1305 PRESSURE: 43213000 190.097 203.3 -243.049 203.3 -290.959 -48.2557 -243.049 -48.2557 -200.5 GPRESSURE: 43213000 149.034 185.143 -77.6003 -43.6428 -314.285 -75.6605 -157.779 130.324 -36.1902 PRESSAVG: 43213000 -9.24918 12.8572 25.964 12.8572 49.0057 -6.58933 25.964 -6.58933 6.70498 GPRESSAVG: 43213000 -10.1942 11.8896 24.115 12.8763 49.1267 -6.93301 25.0492 -10.2971 6.86742 TIMING: 43213000 CPU: 19457, 0.00842719/step Wall: 19457, 0.00842719/step, 15.8876 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43213000 1867.8358 10279.7745 6874.0352 73.6717 -67885.8523 -627.5769 0.0000 0.0000 21914.2145 -27503.8975 309.6808 -49418.1119 -27331.7280 309.0551 -100.4542 -67.1471 310460.0208 15.4872 15.2666 LDB: ============= START OF LOAD BALANCING ============== 19460.1 LDB: ============== END OF LOAD BALANCING =============== 19460.1 LDB: =============== DONE WITH MIGRATION ================ 19460.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19460.4 LDB: Largest compute 144 load 0.039821 is 13.4% of average load 0.297683 LDB: Average compute 0.010235 is 3.4% of average load 0.297683 LDB: TIME 19460.4 LOAD: AVG 0.297683 MAX 0.316645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19460.4 LOAD: AVG 0.297683 MAX 0.316645 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19460.4 LOAD: AVG 0.297683 MAX 0.313752 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19460.4 LDB: =============== DONE WITH MIGRATION ================ 19460.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43213500 78.9583 125.633 -3.03596 125.633 -1.72031 149.536 -3.03596 149.536 460.162 GPRESSURE: 43213500 133.723 168.461 -68.8312 95.6921 27.1126 118.568 24.2902 80.5914 395.732 PRESSAVG: 43213500 -4.11197 12.4498 -33.0285 12.4498 -119.443 -19.0884 -33.0285 -19.0884 -0.492068 GPRESSAVG: 43213500 -3.74741 11.7203 -32.5224 12.4268 -118.099 -21.5506 -32.1757 -17.6147 -1.24466 TIMING: 43213500 CPU: 19461.2, 0.00846737/step Wall: 19461.2, 0.00846736/step, 15.9622 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43213500 1885.8573 10276.0035 6823.9433 91.8109 -67751.8415 -576.2155 0.0000 0.0000 21982.5888 -27267.8533 310.6471 -49250.4420 -27092.8178 309.4579 179.1334 185.5227 310388.8910 -41.3492 -41.0304 PRESSURE: 43214000 65.42 26.7699 50.2533 26.7699 208.818 -224.137 50.2533 -224.137 268.892 GPRESSURE: 43214000 113.088 -223.307 -23.1224 63.6054 236.525 -164.401 76.2962 -171.526 235.793 PRESSAVG: 43214000 -30.5425 -71.0976 6.68232 -71.0976 -6.61737 22.4273 6.68232 22.4273 18.4733 GPRESSAVG: 43214000 -30.0196 -70.8344 6.83325 -73.5436 -6.98224 21.8985 8.31951 21.9634 19.0576 TIMING: 43214000 CPU: 19465.5, 0.00846804/step Wall: 19465.5, 0.00846804/step, 15.9623 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43214000 1851.3174 10340.9083 6832.0516 82.7102 -67790.6847 -532.1586 0.0000 0.0000 22069.0601 -27146.7957 311.8690 -49215.8558 -26977.3632 311.0637 181.0432 195.1356 310877.4760 -6.2289 -5.9814 PRESSURE: 43214500 189.505 275.101 -90.779 275.101 680.505 -152.802 -90.779 -152.802 -96.5508 GPRESSURE: 43214500 197.977 211.607 -136.471 166.502 544.154 -305.719 87.3846 14.3134 45.9271 PRESSAVG: 43214500 -40.2667 -35.8899 -67.1972 -35.8899 44.0022 5.36172 -67.1972 5.36172 12.964 GPRESSAVG: 43214500 -41.4527 -35.0465 -65.0553 -36.912 44.1594 5.82771 -66.6718 4.34313 12.4056 TIMING: 43214500 CPU: 19469.7, 0.00851405/step Wall: 19469.7, 0.00851405/step, 16.0478 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43214500 1860.5800 10383.7815 6868.3642 71.5373 -67457.6118 -769.9345 0.0000 0.0000 21991.5564 -27051.7268 310.7738 -49043.2832 -26874.5537 311.5524 257.8196 262.6861 312122.6322 5.5665 5.0374 LDB: ============= START OF LOAD BALANCING ============== 19473.7 LDB: ============== END OF LOAD BALANCING =============== 19473.7 LDB: =============== DONE WITH MIGRATION ================ 19473.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19474 LDB: Largest compute 127 load 0.037737 is 12.7% of average load 0.297127 LDB: Average compute 0.010228 is 3.4% of average load 0.297127 LDB: TIME 19474 LOAD: AVG 0.297127 MAX 0.328558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19474 LOAD: AVG 0.297127 MAX 0.328558 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19474 LOAD: AVG 0.297127 MAX 0.31311 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19474 LDB: =============== DONE WITH MIGRATION ================ 19474 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43215000 WRITING COORDINATES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43215000 429.231 -108.949 485.156 -108.949 341.491 -117.626 485.156 -117.626 -43.2129 GPRESSURE: 43215000 466.834 -286.026 378.827 -116.251 366.919 155.734 231.702 -272.457 2.61826 PRESSAVG: 43215000 -76.8705 -50.2062 -15.6552 -50.2062 19.5789 33.6197 -15.6552 33.6197 13.5499 GPRESSAVG: 43215000 -74.7653 -50.1823 -16.6224 -51.8068 20.1369 33.0307 -20.0188 33.337 12.404 TIMING: 43215000 CPU: 19474, 0.00849783/step Wall: 19474, 0.00849783/step, 16.016 hours remaining, 3839.140625 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: 43215000 1908.4958 10373.5733 6825.6997 72.2267 -67895.2006 -502.4222 0.0000 0.0000 22113.8457 -27103.7816 312.5019 -49217.6273 -26932.9151 312.1191 242.5032 278.7904 310717.1550 -14.5806 -14.0748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43215000 PRESSURE: 43215500 190.999 4.93179 146.281 4.93179 -927.876 -143.707 146.281 -143.707 191.311 GPRESSURE: 43215500 147.715 -214.886 338.681 -5.87957 -664.666 -193.485 100.905 -252.025 20.4759 PRESSAVG: 43215500 -4.93565 -10.0445 48.8293 -10.0445 -0.613136 17.5788 48.8293 17.5788 -22.8567 GPRESSAVG: 43215500 -7.35018 -9.88268 48.2829 -10.7747 -3.08649 17.5826 50.6391 16.1367 -24.4044 TIMING: 43215500 CPU: 19478.2, 0.0085189/step Wall: 19478.2, 0.0085189/step, 16.0546 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43215500 1907.1069 10376.4542 6829.2055 83.6348 -67841.4674 -492.7707 0.0000 0.0000 21915.8297 -27222.0069 309.7037 -49137.8366 -27048.9192 311.0129 -181.8554 -165.4915 310519.2709 -9.4685 -11.6137 PRESSURE: 43216000 -260.774 110.477 -265.41 110.477 -41.6694 -275.083 -265.41 -275.083 -987.976 GPRESSURE: 43216000 -192.944 273.059 -202.951 71.7203 -146.932 -221.82 -210.07 -267.365 -919.078 PRESSAVG: 43216000 -79.4155 -45.3052 -1.82854 -45.3052 4.00656 -16.282 -1.82854 -16.282 49.7913 GPRESSAVG: 43216000 -79.7155 -47.3628 -0.992285 -45.2386 3.27665 -16.5269 -2.28035 -15.4441 48.4338 TIMING: 43216000 CPU: 19482.5, 0.00843085/step Wall: 19482.5, 0.00843085/step, 15.8875 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43216000 1927.5742 10446.3361 6855.5209 93.9714 -67875.1308 -592.0535 0.0000 0.0000 21891.2985 -27252.4832 309.3570 -49143.7817 -27080.9984 310.9248 -430.1399 -419.6513 309678.2144 -8.5392 -9.3350 LDB: ============= START OF LOAD BALANCING ============== 19487.2 LDB: ============== END OF LOAD BALANCING =============== 19487.2 LDB: =============== DONE WITH MIGRATION ================ 19487.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19487.6 LDB: Largest compute 144 load 0.037997 is 12.8% of average load 0.297705 LDB: Average compute 0.010217 is 3.4% of average load 0.297705 LDB: TIME 19487.6 LOAD: AVG 0.297705 MAX 0.324038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19487.6 LOAD: AVG 0.297705 MAX 0.324038 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19487.6 LOAD: AVG 0.297705 MAX 0.313802 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19487.6 LDB: =============== DONE WITH MIGRATION ================ 19487.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43216500 194.057 800.151 81.3037 800.151 -314.393 -115.314 81.3037 -115.314 -217.003 GPRESSURE: 43216500 168.404 523.926 4.06486 979.104 -292.173 28.7242 -60.3382 -21.5602 -181.486 PRESSAVG: 43216500 27.4384 -19.87 -26.821 -19.87 -20.9389 38.2871 -26.821 38.2871 13.7242 GPRESSAVG: 43216500 28.1245 -17.3225 -28.3424 -19.0198 -22.8202 38.0578 -27.5044 38.9651 14.1043 TIMING: 43216500 CPU: 19486.7, 0.00849699/step Wall: 19486.7, 0.00849699/step, 16.0109 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43216500 1863.6165 10337.3183 6841.2681 87.2258 -67797.9606 -749.6896 0.0000 0.0000 22060.4574 -27357.7641 311.7475 -49418.2214 -27179.8435 310.3050 -112.4463 -101.7518 311228.6771 6.7412 6.4696 PRESSURE: 43217000 74.5728 -69.0769 -281.071 -69.0769 -341.391 -127.455 -281.071 -127.455 -222.813 GPRESSURE: 43217000 -14.6898 -43.9462 -214.261 -43.7578 -200.736 -262.621 -263.665 -44.5755 -283.277 PRESSAVG: 43217000 18.1192 35.4783 37.168 35.4783 11.948 5.2472 37.168 5.2472 -24.4763 GPRESSAVG: 43217000 16.0893 34.8645 35.4059 31.6677 10.2821 4.13876 36.9891 6.81581 -24.2253 TIMING: 43217000 CPU: 19490.9, 0.00837615/step Wall: 19490.9, 0.00837615/step, 15.7821 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43217000 1908.8786 10316.0868 6780.1291 98.5167 -67573.3003 -722.2017 0.0000 0.0000 21940.2478 -27251.6430 310.0487 -49191.8908 -27077.2663 311.0985 -163.2103 -166.2344 310637.7677 1.8636 0.7154 PRESSURE: 43217500 -209.815 -39.5066 -24.1254 -39.5066 112.198 116.84 -24.1254 116.84 -76.9249 GPRESSURE: 43217500 -203.667 124.04 -108.103 -154.149 86.8829 -40.2684 -89.7213 240.627 0.4196 PRESSAVG: 43217500 35.8202 -14.4181 14.8415 -14.4181 -41.8826 -1.46871 14.8415 -1.46871 25.511 GPRESSAVG: 43217500 36.0089 -14.1266 15.3226 -14.0485 -42.9364 -1.23143 16.1592 -1.72638 26.6027 TIMING: 43217500 CPU: 19495.1, 0.00835474/step Wall: 19495.1, 0.00835474/step, 15.7406 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43217500 1856.5783 10490.6277 6817.6634 80.2176 -67757.3974 -648.5313 0.0000 0.0000 21907.3336 -27253.5081 309.5836 -49160.8417 -27088.9742 310.2280 -58.1807 -38.7880 311790.0413 6.4829 6.5584 LDB: ============= START OF LOAD BALANCING ============== 19500.7 LDB: ============== END OF LOAD BALANCING =============== 19500.7 LDB: =============== DONE WITH MIGRATION ================ 19500.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19501 LDB: Largest compute 127 load 0.037314 is 12.5% of average load 0.297469 LDB: Average compute 0.010245 is 3.4% of average load 0.297469 LDB: TIME 19501 LOAD: AVG 0.297469 MAX 0.321997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19501 LOAD: AVG 0.297469 MAX 0.321997 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19501 LOAD: AVG 0.297469 MAX 0.313689 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19501 LDB: =============== DONE WITH MIGRATION ================ 19501 Info: useSync: 1 useProxySync: 0 PRESSURE: 43218000 -127.343 32.9994 -134.062 32.9994 -93.5908 80.653 -134.062 80.653 27.9778 GPRESSURE: 43218000 -29.2709 92.2333 -34.376 -210.691 -142.636 112.861 -186.889 41.4158 24.8678 PRESSAVG: 43218000 31.1155 4.0963 27.469 4.0963 68.4042 -5.21893 27.469 -5.21893 23.5345 GPRESSAVG: 43218000 29.5269 3.62062 27.7058 4.01824 68.6927 -6.09786 28.8701 -5.84581 23.3661 TIMING: 43218000 CPU: 19499.3, 0.00842399/step Wall: 19499.3, 0.00842399/step, 15.8699 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43218000 1889.2077 10409.8126 6824.2461 93.4475 -68241.6828 -391.0526 0.0000 0.0000 21887.4315 -27528.5900 309.3023 -49416.0215 -27351.9318 310.2046 -64.3188 -49.0131 309803.2422 41.0181 40.5286 PRESSURE: 43218500 845.001 -95.9916 193.772 -95.9916 -292.73 -153.353 193.772 -153.353 24.4089 GPRESSURE: 43218500 671.939 -153.565 140.679 90.1748 -51.8669 18.7555 75.3781 -215.078 -61.9262 PRESSAVG: 43218500 22.6392 -71.5016 -18.7953 -71.5016 -52.1988 -47.9152 -18.7953 -47.9152 -22.274 GPRESSAVG: 43218500 22.9817 -71.3571 -17.6969 -68.6685 -53.4461 -45.9128 -16.2759 -48.8407 -23.882 TIMING: 43218500 CPU: 19503.5, 0.00841164/step Wall: 19503.5, 0.00841164/step, 15.8454 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43218500 1826.2228 10469.0928 6791.4702 75.8467 -67820.1792 -613.6199 0.0000 0.0000 22070.3414 -27200.8252 311.8871 -49271.1666 -27025.3505 309.3565 192.2266 186.0487 311544.5699 -17.2779 -18.1155 PRESSURE: 43219000 -289.938 -131.889 251.544 -131.889 -763.392 -230.196 251.544 -230.196 -621.157 GPRESSURE: 43219000 -290.641 -140.466 111.411 -96.6183 -707.701 -210.801 202.934 -216.544 -626.778 PRESSAVG: 43219000 -11.8056 -51.6142 31.517 -51.6142 6.92086 18.934 31.517 18.934 -3.58034 GPRESSAVG: 43219000 -14.2919 -50.2988 31.3953 -53.0368 6.67724 20.0969 29.8332 16.7179 -3.42635 TIMING: 43219000 CPU: 19507.7, 0.00841184/step Wall: 19507.7, 0.00841184/step, 15.8446 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43219000 1874.0507 10244.6170 6825.8234 95.4609 -67649.5439 -598.5011 0.0000 0.0000 21961.9987 -27246.0942 310.3561 -49208.0929 -27064.3285 310.8406 -558.1623 -541.7066 312654.3672 -2.8217 -3.6803 PRESSURE: 43219500 -282.123 164.383 -2.82547 164.383 -238.024 44.7861 -2.82547 44.7861 -52.9406 GPRESSURE: 43219500 -206.716 374.814 92.6814 137.003 -230.036 180.213 110.244 -22.686 -47.7756 PRESSAVG: 43219500 -86.2753 -88.6539 51.6296 -88.6539 32.6541 30.852 51.6296 30.852 -20.4247 GPRESSAVG: 43219500 -87.47 -89.0677 52.8103 -85.8276 33.0037 27.5896 52.1709 30.6918 -21.3147 TIMING: 43219500 CPU: 19511.9, 0.00841312/step Wall: 19511.9, 0.00841312/step, 15.8459 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43219500 1856.2442 10311.9197 6829.4328 90.1920 -67644.5697 -731.4233 0.0000 0.0000 21983.0499 -27305.1545 310.6536 -49288.2043 -27130.2414 309.7250 -191.0291 -161.5090 311200.4763 -24.6820 -25.2604 LDB: ============= START OF LOAD BALANCING ============== 19514.1 LDB: ============== END OF LOAD BALANCING =============== 19514.1 LDB: =============== DONE WITH MIGRATION ================ 19514.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19514.5 LDB: Largest compute 3186 load 0.037704 is 12.7% of average load 0.297693 LDB: Average compute 0.010209 is 3.4% of average load 0.297693 LDB: TIME 19514.5 LOAD: AVG 0.297693 MAX 0.320652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19514.5 LOAD: AVG 0.297693 MAX 0.320652 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19514.5 LOAD: AVG 0.297693 MAX 0.313445 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19514.5 LDB: =============== DONE WITH MIGRATION ================ 19514.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43220000 -432.824 -50.6725 -228.938 -50.6725 -91.3308 323.169 -228.938 323.169 255.247 GPRESSURE: 43220000 -486.34 -170.907 -140.487 -41.6355 23.8322 159.733 -347.013 163.284 247.275 PRESSAVG: 43220000 -69.9662 -76.2755 3.73288 -76.2755 45.0207 -1.31248 3.73288 -1.31248 11.7296 GPRESSAVG: 43220000 -69.1659 -73.7528 5.75706 -78.3378 45.2333 -2.05588 5.34936 -2.58979 11.324 TIMING: 43220000 CPU: 19516.1, 0.00840457/step Wall: 19516.1, 0.00840457/step, 15.8286 hours remaining, 3839.140625 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: 43220000 1842.8343 10455.7039 6834.9710 84.8887 -67504.5493 -753.5182 0.0000 0.0000 21870.4777 -27169.1919 309.0628 -49039.6696 -26995.3908 310.3295 -89.6358 -71.7441 310475.3584 -4.4053 -4.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43220000 WRITING COORDINATES TO DCD FILE AT STEP 43220000 WRITING COORDINATES TO RESTART FILE AT STEP 43220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43220500 576.617 -224.175 304.844 -224.175 709.442 -140.369 304.844 -140.369 564.564 GPRESSURE: 43220500 657.674 -208.324 179.589 -113.943 801.446 -119.024 120.817 -7.68867 386.66 PRESSAVG: 43220500 -53.0761 -91.3521 49.4209 -91.3521 10.1957 69.9305 49.4209 69.9305 -8.21947 GPRESSAVG: 43220500 -53.7069 -92.9454 49.5304 -89.0138 11.8729 70.3856 48.9973 68.9347 -8.16346 TIMING: 43220500 CPU: 19520.3, 0.00839914/step Wall: 19520.3, 0.00839914/step, 15.8172 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43220500 1888.4296 10351.4628 6836.1985 82.3584 -67669.5146 -608.1490 0.0000 0.0000 21904.9149 -27214.2995 309.5494 -49119.2144 -27049.3091 310.9315 616.8742 615.2599 311296.5544 -17.0333 -16.6658 PRESSURE: 43221000 199.412 -193.971 250.106 -193.971 172.355 27.9387 250.106 27.9387 233.346 GPRESSURE: 43221000 214.538 -164.829 272.735 -395.09 316.832 160.563 58.6421 231.118 139.738 PRESSAVG: 43221000 -11.5766 -67.1766 10.5184 -67.1766 66.8711 31.8094 10.5184 31.8094 7.57152 GPRESSAVG: 43221000 -12.2667 -67.8972 9.47491 -67.8028 67.4285 33.6369 9.5987 31.0774 8.12086 TIMING: 43221000 CPU: 19524.5, 0.00840928/step Wall: 19524.5, 0.00840928/step, 15.8351 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43221000 1840.1376 10310.7764 6793.8465 89.7854 -67748.5077 -545.5659 0.0000 0.0000 21925.8081 -27333.7195 309.8447 -49259.5276 -27157.6317 310.4705 201.7045 223.7026 310596.6203 20.9553 21.0942 LDB: ============= START OF LOAD BALANCING ============== 19527.6 LDB: ============== END OF LOAD BALANCING =============== 19527.6 LDB: =============== DONE WITH MIGRATION ================ 19527.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19527.9 LDB: Largest compute 90 load 0.037296 is 12.6% of average load 0.296389 LDB: Average compute 0.010194 is 3.4% of average load 0.296389 LDB: TIME 19527.9 LOAD: AVG 0.296389 MAX 0.322809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19527.9 LOAD: AVG 0.296389 MAX 0.322809 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19527.9 LOAD: AVG 0.296389 MAX 0.312603 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19527.9 LDB: =============== DONE WITH MIGRATION ================ 19527.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43221500 88.5648 63.3241 177.824 63.3241 214.435 -73.0293 177.824 -73.0293 741.133 GPRESSURE: 43221500 240.424 148.683 73.8787 81.6846 138.932 -132.997 308.969 -3.72512 715.73 PRESSAVG: 43221500 38.9897 -66.8578 -2.11135 -66.8578 -16.2849 14.6831 -2.11135 14.6831 -5.36104 GPRESSAVG: 43221500 39.6047 -65.0599 0.163919 -66.8777 -18.8077 14.1283 -1.27243 16.4249 -6.77018 TIMING: 43221500 CPU: 19528.7, 0.00841141/step Wall: 19528.7, 0.00841141/step, 15.838 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43221500 1879.5950 10310.4073 6794.1972 82.3680 -67879.0503 -491.3169 0.0000 0.0000 21917.9849 -27385.8148 309.7341 -49303.7996 -27220.3360 309.5169 348.0442 365.0287 312126.7333 5.7813 4.6756 PRESSURE: 43222000 114.816 -247.923 -142.909 -247.923 -41.2747 -162.952 -142.909 -162.952 178.321 GPRESSURE: 43222000 132.146 -187.571 -268.431 -163.405 53.3009 -261.94 -44.0733 -188.716 74.2581 PRESSAVG: 43222000 -41.7046 -17.0182 4.77568 -17.0182 66.6846 42.5393 4.77568 42.5393 28.9528 GPRESSAVG: 43222000 -39.8793 -18.1743 4.91427 -16.8848 67.2182 41.571 3.63718 43.0411 27.6009 TIMING: 43222000 CPU: 19532.9, 0.00833482/step Wall: 19532.9, 0.00833482/step, 15.6926 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43222000 1794.9970 10311.1371 6761.2427 82.1969 -67592.9505 -613.0603 0.0000 0.0000 21934.7699 -27321.6673 309.9713 -49256.4371 -27146.3328 309.5592 83.9541 86.5684 310738.2552 17.9776 18.3133 PRESSURE: 43222500 -585.44 240.014 -166.711 240.014 -141.085 373.145 -166.711 373.145 -524.628 GPRESSURE: 43222500 -500.402 201.912 -283.998 301.278 -164.115 327.355 -221.15 370.767 -554.264 PRESSAVG: 43222500 -45.5806 -12.3058 -7.82183 -12.3058 51.0128 -2.41927 -7.82183 -2.41927 20.6118 GPRESSAVG: 43222500 -46.6223 -11.0322 -9.57424 -10.0783 49.8794 -2.52127 -6.97833 1.05429 21.6705 TIMING: 43222500 CPU: 19537.1, 0.00836482/step Wall: 19537.1, 0.00836482/step, 15.7479 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43222500 1923.4262 10291.0430 6874.2151 92.6512 -67694.3809 -681.3154 0.0000 0.0000 21840.3795 -27353.9813 308.6374 -49194.3608 -27182.1695 309.4358 -417.0509 -406.2601 310099.8715 8.6813 8.3092 LDB: ============= START OF LOAD BALANCING ============== 19541 LDB: ============== END OF LOAD BALANCING =============== 19541 LDB: =============== DONE WITH MIGRATION ================ 19541 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19541.3 LDB: Largest compute 138 load 0.037938 is 12.8% of average load 0.296828 LDB: Average compute 0.010192 is 3.4% of average load 0.296828 LDB: TIME 19541.3 LOAD: AVG 0.296828 MAX 0.318534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19541.3 LOAD: AVG 0.296828 MAX 0.318534 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19541.3 LOAD: AVG 0.296828 MAX 0.312976 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19541.3 LDB: =============== DONE WITH MIGRATION ================ 19541.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43223000 -313.977 24.7228 -13.4383 24.7228 -389.381 -747.473 -13.4383 -747.473 214.28 GPRESSURE: 43223000 -454.982 135.312 -141.134 17.1841 -293.099 -720.31 -6.78966 -589.375 272.339 PRESSAVG: 43223000 -74.3143 11.6742 -41.2942 11.6742 -24.4492 -7.58441 -41.2942 -7.58441 23.9627 GPRESSAVG: 43223000 -73.3519 10.6621 -42.4794 10.0146 -25.7277 -8.74566 -43.2772 -5.51536 24.5754 TIMING: 43223000 CPU: 19541.3, 0.00839203/step Wall: 19541.3, 0.00839203/step, 15.798 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43223000 1870.4827 10453.0324 6875.5871 77.4624 -67380.5513 -886.0231 0.0000 0.0000 21940.5682 -27049.4415 310.0532 -48990.0098 -26879.3986 310.5421 -163.0262 -158.5809 310652.2337 -24.9336 -24.8347 PRESSURE: 43223500 -57.6375 151.416 -204.558 151.416 -93.1522 65.3331 -204.558 65.3331 294.266 GPRESSURE: 43223500 -45.6162 168.254 -143.607 339.251 -64.9798 78.9413 -138.657 127.051 334.506 PRESSAVG: 43223500 -36.2856 -67.7729 27.7444 -67.7729 61.5025 -34.3142 27.7444 -34.3142 11.0373 GPRESSAVG: 43223500 -35.0155 -66.0101 27.0777 -66.3808 61.5501 -33.6565 28.5034 -33.5679 10.6976 TIMING: 43223500 CPU: 19545.5, 0.00842344/step Wall: 19545.5, 0.00842344/step, 15.856 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43223500 1831.0007 10434.1750 6795.8596 83.6828 -67679.5104 -609.5492 0.0000 0.0000 21994.8118 -27149.5296 310.8198 -49144.3414 -26973.6222 311.8585 47.8256 74.6368 309740.6650 12.0847 12.4107 PRESSURE: 43224000 381.948 4.37968 130.592 4.37968 -306.618 170.217 130.592 170.217 -329.163 GPRESSURE: 43224000 228.268 24.7877 173.527 54.6627 -144.089 307.598 -17.4435 -153.216 -194.98 PRESSAVG: 43224000 -25.1659 -51.5294 18.9471 -51.5294 -8.54897 6.7181 18.9471 6.7181 36.1665 GPRESSAVG: 43224000 -27.5043 -51.9638 18.2645 -52.4183 -8.45606 5.64276 20.5247 5.77216 37.279 TIMING: 43224000 CPU: 19549.7, 0.00843271/step Wall: 19549.7, 0.00843271/step, 15.8722 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43224000 1846.8810 10410.0150 6869.7598 79.9973 -67625.5171 -599.9341 0.0000 0.0000 21877.6425 -27141.1556 309.1640 -49018.7981 -26977.2770 310.6340 -84.6109 -36.9336 311938.8727 0.8172 0.4395 LDB: ============= START OF LOAD BALANCING ============== 19554.4 LDB: ============== END OF LOAD BALANCING =============== 19554.4 LDB: =============== DONE WITH MIGRATION ================ 19554.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19554.8 LDB: Largest compute 128 load 0.036952 is 12.5% of average load 0.296263 LDB: Average compute 0.010162 is 3.4% of average load 0.296263 LDB: TIME 19554.8 LOAD: AVG 0.296263 MAX 0.317491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.14 MB LDB: TIME 19554.8 LOAD: AVG 0.296263 MAX 0.317491 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: TIME 19554.8 LOAD: AVG 0.296263 MAX 0.312358 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3839.14 MB LDB: ============== END OF LOAD BALANCING =============== 19554.8 LDB: =============== DONE WITH MIGRATION ================ 19554.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43224500 -49.8117 211.851 -332.631 211.851 -116.027 -139.368 -332.631 -139.368 -255.341 GPRESSURE: 43224500 -65.1374 300.314 -253.209 301.453 -81.3378 -167.462 -390.826 -72.803 -216.236 PRESSAVG: 43224500 -2.3182 -82.3451 1.37696 -82.3451 -16.7566 -8.21892 1.37696 -8.21892 43.827 GPRESSAVG: 43224500 -2.1978 -80.1178 3.35868 -83.5302 -17.3197 -8.15136 1.19536 -8.03252 42.307 TIMING: 43224500 CPU: 19553.9, 0.00839964/step Wall: 19553.9, 0.00839964/step, 15.8088 hours remaining, 3839.140625 MB of memory in use. ENERGY: 43224500 1942.4987 10385.6827 6846.7929 87.8127 -67593.9068 -655.7470 0.0000 0.0000 21791.6437 -27195.2230 307.9487 -48986.8667 -27029.6660 310.0221 -140.3931 -120.9039 312005.7422 8.2507 7.5965 WRITING COORDINATES TO DCD FILE AT STEP 43225000 WRITING COORDINATES TO RESTART FILE AT STEP 43225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43225000 490.295 55.6051 -311.199 55.6051 -72.9785 -147.355 -311.199 -147.355 -158.242 GPRESSURE: 43225000 406.97 229.957 -307.462 131.531 -45.7044 -234.005 -110.375 -5.41983 -108.898 PRESSAVG: 43225000 -14.3443 55.4978 -22.8714 55.4978 27.8309 -42.3129 -22.8714 -42.3129 -29.7804 GPRESSAVG: 43225000 -16.2631 54.5846 -22.8751 56.3483 29.0906 -44.3799 -25.4812 -41.6701 -28.7059 TIMING: 43225000 CPU: 19558.1, 0.00839886/step Wall: 19558.1, 0.00839886/step, 15.8062 hours remaining, 3845.140625 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: 43225000 1863.4965 10353.8256 6834.6284 70.6001 -67971.9550 -337.8155 0.0000 0.0000 21805.9797 -27381.2402 308.1513 -49187.2199 -27209.5995 310.9146 86.3583 84.1225 311353.6166 -5.4313 -5.2928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43225000 PRESSURE: 43225500 167.496 -315.516 289.041 -315.516 -573.918 -189.515 289.041 -189.515 -322.698 GPRESSURE: 43225500 51.1285 -301.086 134.721 -320.659 -495.683 -279.256 67.0976 72.6206 -268.037 PRESSAVG: 43225500 38.089 -28.8836 -21.5309 -28.8836 -30.9546 12.7303 -21.5309 12.7303 24.3269 GPRESSAVG: 43225500 38.4338 -30.2135 -22.6954 -27.7811 -29.4005 11.6348 -22.4239 12.8223 24.1978 TIMING: 43225500 CPU: 19562.3, 0.00837326/step Wall: 19562.3, 0.00837326/step, 15.7568 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43225500 1855.6132 10331.8586 6819.1837 82.2742 -67852.9445 -477.5885 0.0000 0.0000 21839.1273 -27402.4760 308.6197 -49241.6033 -27238.0603 310.0839 -243.0402 -237.5306 310417.1873 10.4871 11.0770 LDB: ============= START OF LOAD BALANCING ============== 19567.9 LDB: ============== END OF LOAD BALANCING =============== 19567.9 LDB: =============== DONE WITH MIGRATION ================ 19567.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19568.2 LDB: Largest compute 3186 load 0.036678 is 12.4% of average load 0.296312 LDB: Average compute 0.010185 is 3.4% of average load 0.296312 LDB: TIME 19568.2 LOAD: AVG 0.296312 MAX 0.321591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19568.2 LOAD: AVG 0.296312 MAX 0.321591 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19568.2 LOAD: AVG 0.296312 MAX 0.312428 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19568.2 LDB: =============== DONE WITH MIGRATION ================ 19568.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43226000 270.178 199.233 -135.352 199.233 -71.1382 -36.8509 -135.352 -36.8509 67.8701 GPRESSURE: 43226000 320.888 87.4385 -244.648 231.834 -131.768 146.867 -97.141 -62.7989 166.469 PRESSAVG: 43226000 9.19395 -65.9826 -38.4911 -65.9826 -49.2438 38.0606 -38.4911 38.0606 32.8961 GPRESSAVG: 43226000 9.60571 -64.1383 -38.1947 -68.6168 -49.6889 40.2164 -36.3649 34.2996 34.716 TIMING: 43226000 CPU: 19566.5, 0.00845008/step Wall: 19566.5, 0.00845008/step, 15.9002 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43226000 1891.2936 10392.5199 6834.1294 93.4385 -67750.3122 -537.4333 0.0000 0.0000 22058.4524 -27017.9117 311.7191 -49076.3640 -26845.9761 311.2190 88.9699 118.5294 311003.4198 -2.3846 -1.7891 PRESSURE: 43226500 311.633 -26.0225 -36.8771 -26.0225 475.628 -170.373 -36.8771 -170.373 -39.7367 GPRESSURE: 43226500 396.077 -103.723 -48.4858 10.0729 453.186 -111.435 0.341017 -36.7039 -61.1805 PRESSAVG: 43226500 30.097 -79.7899 50.0463 -79.7899 -41.3129 13.1725 50.0463 13.1725 -13.613 GPRESSAVG: 43226500 32.0272 -77.9938 50.625 -79.1362 -40.8497 10.9091 51.28 15.2826 -14.5264 TIMING: 43226500 CPU: 19570.7, 0.00839614/step Wall: 19570.7, 0.00839613/step, 15.7976 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43226500 1874.2469 10398.8537 6895.6371 77.5172 -67827.5328 -434.9497 0.0000 0.0000 21957.3381 -27058.8895 310.2902 -49016.2276 -26888.1498 311.7256 249.1745 262.6941 311167.9666 -8.2763 -7.7830 PRESSURE: 43227000 333.52 -85.3609 322.398 -85.3609 348.989 388.441 322.398 388.441 521.308 GPRESSURE: 43227000 429.735 -141.64 307.85 -192.425 277.45 408.576 123.325 337.211 502.226 PRESSAVG: 43227000 -44.902 9.84671 87.0539 9.84671 51.5697 16.0217 87.0539 16.0217 14.0016 GPRESSAVG: 43227000 -45.5465 8.84258 88.3365 11.439 49.1343 18.2497 85.5484 15.3168 15.8601 TIMING: 43227000 CPU: 19574.9, 0.00838929/step Wall: 19574.9, 0.00838929/step, 15.7835 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43227000 1870.9136 10337.6983 6784.0053 75.4853 -68063.0662 -490.5277 0.0000 0.0000 21823.6983 -27661.7930 308.4017 -49485.4913 -27487.4045 310.8076 401.2723 403.1370 309852.2379 6.8898 6.4826 PRESSURE: 43227500 -42.3056 -77.0951 38.9589 -77.0951 -652.911 -85.3043 38.9589 -85.3043 593.482 GPRESSURE: 43227500 -14.4864 -117.687 -38.607 109.656 -569.628 60.3615 -30.2709 -395.019 496.705 PRESSAVG: 43227500 -7.80738 -71.4984 29.7147 -71.4984 -11.8052 -11.2236 29.7147 -11.2236 10.9971 GPRESSAVG: 43227500 -5.73803 -70.2587 26.25 -71.1816 -11.3642 -11.8216 29.3525 -10.3182 11.1332 TIMING: 43227500 CPU: 19579.1, 0.00842017/step Wall: 19579.1, 0.00842017/step, 15.8404 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43227500 1887.1766 10307.3620 6752.4745 75.8992 -67655.3989 -560.9710 0.0000 0.0000 21978.6533 -27214.8044 310.5914 -49193.4577 -27038.3841 308.8703 -33.9114 -29.1367 311786.6625 -2.8718 -1.9897 LDB: ============= START OF LOAD BALANCING ============== 19581.3 LDB: ============== END OF LOAD BALANCING =============== 19581.3 LDB: =============== DONE WITH MIGRATION ================ 19581.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19581.7 LDB: Largest compute 1074 load 0.037052 is 12.5% of average load 0.296289 LDB: Average compute 0.010168 is 3.4% of average load 0.296289 LDB: TIME 19581.7 LOAD: AVG 0.296289 MAX 0.31706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19581.7 LOAD: AVG 0.296289 MAX 0.31706 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19581.7 LOAD: AVG 0.296289 MAX 0.312112 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19581.7 LDB: =============== DONE WITH MIGRATION ================ 19581.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43228000 157.255 -531.159 -150.655 -531.159 329.151 255.448 -150.655 255.448 228.825 GPRESSURE: 43228000 97.6042 -364.782 -91.6691 -625.845 477.235 179.295 -27.1052 264.58 198.493 PRESSAVG: 43228000 38.2984 -37.7932 35.5998 -37.7932 -43.4282 -45.8325 35.5998 -45.8325 -8.12379 GPRESSAVG: 43228000 36.6583 -38.2659 37.8226 -36.4241 -44.8109 -48.5241 34.6476 -42.6438 -7.25649 TIMING: 43228000 CPU: 19583.3, 0.00840565/step Wall: 19583.3, 0.00840565/step, 15.812 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43228000 1863.9288 10461.3960 6796.5592 72.8863 -67872.2966 -361.3863 0.0000 0.0000 21998.5968 -27040.3158 310.8733 -49038.9126 -26864.8555 310.7146 238.4104 257.7772 310958.8762 -4.4179 -5.1364 PRESSURE: 43228500 -425.277 220.397 -299.859 220.397 -332.154 -168.102 -299.859 -168.102 -445.689 GPRESSURE: 43228500 -341.392 -26.3416 -203.32 384.254 -348.093 -122.693 -127.98 -82.8098 -416.129 PRESSAVG: 43228500 -56.5749 -10.3265 18.7449 -10.3265 75.7403 27.716 18.7449 27.716 6.87577 GPRESSAVG: 43228500 -53.4349 -10.6394 18.5597 -9.98617 73.9168 29.1268 19.7543 27.1156 7.13939 TIMING: 43228500 CPU: 19587.5, 0.00839899/step Wall: 19587.5, 0.00839899/step, 15.7983 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43228500 1925.7048 10390.5833 6830.3726 88.9891 -67762.5888 -672.0533 0.0000 0.0000 22100.0778 -27098.9145 312.3074 -49198.9923 -26925.9568 311.1422 -401.0400 -368.5379 310231.3163 8.6804 9.2071 PRESSURE: 43229000 -423.949 -38.7083 -242.881 -38.7083 -12.8749 153.533 -242.881 153.533 -365.752 GPRESSURE: 43229000 -395.475 -219.604 -217.561 16.355 51.4194 227.301 -134.312 221.056 -399.319 PRESSAVG: 43229000 -90.6153 -0.68073 -42.4798 -0.68073 135.609 -1.6378 -42.4798 -1.6378 -4.21919 GPRESSAVG: 43229000 -92.0982 -0.89161 -41.9617 -1.03997 136.642 -1.02096 -41.9621 -2.60716 -3.72944 TIMING: 43229000 CPU: 19591.7, 0.00843822/step Wall: 19591.7, 0.00843822/step, 15.8709 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43229000 1886.7988 10378.5840 6820.9417 74.0733 -67389.4464 -778.8077 0.0000 0.0000 21992.8587 -27014.9975 310.7922 -49007.8562 -26832.5481 312.2222 -267.5255 -247.7914 310963.8967 13.5917 13.6049 LDB: ============= START OF LOAD BALANCING ============== 19594.8 LDB: ============== END OF LOAD BALANCING =============== 19594.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19594.8 LDB: ============= START OF LOAD BALANCING ============== 19595.1 LDB: Largest compute 3258 load 0.035924 is 12.1% of average load 0.296594 LDB: Average compute 0.010204 is 3.4% of average load 0.296594 LDB: TIME 19595.1 LOAD: AVG 0.296594 MAX 0.325336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19595.2 LOAD: AVG 0.296594 MAX 0.325336 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19595.2 LOAD: AVG 0.296594 MAX 0.31275 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19595.2 LDB: =============== DONE WITH MIGRATION ================ 19595.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43229500 643.582 -114.626 -152.45 -114.626 -41.16 317.108 -152.45 317.108 54.1069 GPRESSURE: 43229500 699.488 -141.1 -184.953 -28.1108 -95.3518 374.288 -106.819 271.1 79.579 PRESSAVG: 43229500 -9.17596 -13.0565 51.8753 -13.0565 51.3786 14.5952 51.8753 14.5952 13.5182 GPRESSAVG: 43229500 -9.23707 -11.2223 50.5525 -14.9752 50.5231 12.399 48.9561 14.897 10.9105 TIMING: 43229500 CPU: 19595.9, 0.00840319/step Wall: 19595.9, 0.00840319/step, 15.8038 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43229500 1866.6627 10248.8816 6830.2277 84.8574 -67758.9415 -584.0497 0.0000 0.0000 22123.2938 -27189.0680 312.6354 -49312.3618 -27020.2772 310.8049 218.8430 227.9052 309844.1655 18.5736 17.3988 WRITING COORDINATES TO DCD FILE AT STEP 43230000 WRITING COORDINATES TO RESTART FILE AT STEP 43230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43230000 462.853 -123.699 -43.5117 -123.699 227.809 -319.944 -43.5117 -319.944 599.134 GPRESSURE: 43230000 346.266 1.85432 142.533 -109.551 336.024 -268.439 -146.658 -326.221 700.419 PRESSAVG: 43230000 -25.2465 -49.8928 111.31 -49.8928 76.763 -9.26047 111.31 -9.26047 -1.58582 GPRESSAVG: 43230000 -25.7784 -51.8524 111.218 -46.1929 75.1917 -9.07311 114.503 -10.9515 -1.35173 TIMING: 43230000 CPU: 19600.1, 0.00843302/step Wall: 19600.1, 0.00843302/step, 15.8588 hours remaining, 3845.140625 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: 43230000 1834.5588 10319.0204 6877.4990 78.2092 -67665.3360 -589.3517 0.0000 0.0000 21983.9265 -27161.4738 310.6660 -49145.4003 -26984.8991 311.0124 429.9321 460.9029 310509.9938 16.6436 16.0205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43230000 PRESSURE: 43230500 95.5877 96.9229 -280.289 96.9229 -583.994 482.847 -280.289 482.847 449.161 GPRESSURE: 43230500 109.639 291.364 -424.682 -35.1168 -489.916 340.087 -214.946 262.004 427.535 PRESSAVG: 43230500 -5.55974 -14.3463 -17.9452 -14.3463 58.1446 -0.104641 -17.9452 -0.104641 3.61441 GPRESSAVG: 43230500 -3.4712 -14.1479 -18.9276 -13.7602 57.2763 0.734102 -18.8747 -0.247684 4.48795 TIMING: 43230500 CPU: 19604.4, 0.00846509/step Wall: 19604.4, 0.00846509/step, 15.9179 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43230500 1843.8727 10396.6288 6785.8684 81.7943 -67541.4754 -597.5766 0.0000 0.0000 21778.7137 -27252.1740 307.7660 -49030.8877 -27076.4588 311.2319 -13.0819 15.7529 310809.0241 18.7331 19.4310 LDB: ============= START OF LOAD BALANCING ============== 19608.3 LDB: ============== END OF LOAD BALANCING =============== 19608.3 LDB: =============== DONE WITH MIGRATION ================ 19608.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19608.6 LDB: Largest compute 754 load 0.039837 is 13.4% of average load 0.298306 LDB: Average compute 0.010222 is 3.4% of average load 0.298306 LDB: TIME 19608.6 LOAD: AVG 0.298306 MAX 0.321784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19608.6 LOAD: AVG 0.298306 MAX 0.321784 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19608.6 LOAD: AVG 0.298306 MAX 0.314615 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19608.6 LDB: =============== DONE WITH MIGRATION ================ 19608.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43231000 689.29 251.973 -87.0376 251.973 320.87 -106.101 -87.0376 -106.101 -705.48 GPRESSURE: 43231000 469.298 318.356 -39.6023 146.636 371.151 -166.47 124.237 -282.291 -477.812 PRESSAVG: 43231000 -44.0302 31.2984 -60.3788 31.2984 9.68871 -8.94986 -60.3788 -8.94986 13.4595 GPRESSAVG: 43231000 -43.1346 31.4211 -60.0493 31.7955 8.03453 -6.77703 -60.0549 -10.2409 15.2852 TIMING: 43231000 CPU: 19608.6, 0.00846855/step Wall: 19608.6, 0.00846855/step, 15.9232 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43231000 1878.2998 10349.1650 6781.6056 81.8071 -67879.3227 -550.0153 0.0000 0.0000 21793.4373 -27545.0231 307.9741 -49338.4604 -27381.3477 310.2621 101.5603 120.8790 310519.0746 -6.9607 -6.6049 PRESSURE: 43231500 -289.955 -87.9504 473.633 -87.9504 -180.375 195.952 473.633 195.952 -164.036 GPRESSURE: 43231500 -175.557 0.493501 454.448 -198.998 -131.212 91.9257 430.34 131.63 -255.462 PRESSAVG: 43231500 -26.8107 -11.6531 8.37653 -11.6531 29.6928 15.547 8.37653 15.547 52.6414 GPRESSAVG: 43231500 -24.0287 -12.5954 7.19409 -12.9768 28.6219 13.2989 11.2873 17.7003 53.7571 TIMING: 43231500 CPU: 19612.8, 0.0084635/step Wall: 19612.8, 0.0084635/step, 15.9126 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43231500 1832.1512 10237.6902 6829.8387 83.3024 -67656.6924 -773.5711 0.0000 0.0000 21848.2878 -27598.9932 308.7492 -49447.2810 -27439.4473 308.1727 -211.4553 -187.4106 309716.5452 18.5079 19.4501 PRESSURE: 43232000 106.596 -92.2235 -115.223 -92.2235 52.9496 69.3905 -115.223 69.3905 310.731 GPRESSURE: 43232000 -24.7745 54.5539 -165.78 -93.4312 183.213 106.824 129.74 -50.5147 384.751 PRESSAVG: 43232000 -54.4716 15.4474 6.94995 15.4474 46.4802 46.4745 6.94995 46.4745 7.59513 GPRESSAVG: 43232000 -55.2947 14.208 7.989 15.9557 48.0354 49.0026 7.18539 46.3107 6.46677 TIMING: 43232000 CPU: 19617.1, 0.00844343/step Wall: 19617.1, 0.00844343/step, 15.8737 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43232000 1832.8596 10176.9766 6757.8617 88.9793 -68093.9720 -465.9197 0.0000 0.0000 22060.7346 -27642.4801 311.7514 -49703.2147 -27476.9185 308.2559 156.7589 181.0630 309409.3189 -0.1321 -0.2642 LDB: ============= START OF LOAD BALANCING ============== 19621.8 LDB: ============== END OF LOAD BALANCING =============== 19621.8 LDB: =============== DONE WITH MIGRATION ================ 19621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19622.2 LDB: Largest compute 754 load 0.041351 is 13.9% of average load 0.296886 LDB: Average compute 0.010226 is 3.4% of average load 0.296886 LDB: TIME 19622.2 LOAD: AVG 0.296886 MAX 0.322727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19622.2 LOAD: AVG 0.296886 MAX 0.322727 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19622.2 LOAD: AVG 0.296886 MAX 0.31306 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19622.2 LDB: =============== DONE WITH MIGRATION ================ 19622.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43232500 409.748 -116.911 284.376 -116.911 -332.901 269.411 284.376 269.411 -142.257 GPRESSURE: 43232500 313.422 -46.953 206.605 155.846 -173.461 233.536 292.848 232.281 -147.954 PRESSAVG: 43232500 62.3681 -2.5899 21.6604 -2.5899 -41.8771 47.0222 21.6604 47.0222 12.3587 GPRESSAVG: 43232500 62.46 -3.09919 19.8971 -2.61967 -39.3863 48.8859 19.7462 46.1011 12.3801 TIMING: 43232500 CPU: 19621.3, 0.0084411/step Wall: 19621.3, 0.0084411/step, 15.8681 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43232500 1875.6438 10274.5399 6874.0082 81.2577 -67705.5435 -654.2730 0.0000 0.0000 22083.7864 -27170.5805 312.0771 -49254.3669 -26988.6548 309.6359 -21.8037 -2.6644 311076.8799 10.9499 11.8179 PRESSURE: 43233000 477.952 293.103 56.4865 293.103 286.795 -123.254 56.4865 -123.254 236.152 GPRESSURE: 43233000 544.107 76.4924 64.9145 256.553 323.378 -109.899 168.088 -273.241 189.093 PRESSAVG: 43233000 22.6356 44.2715 44.3333 44.2715 17.1735 36.0676 44.3333 36.0676 4.52608 GPRESSAVG: 43233000 21.1729 44.7689 46.3608 41.7858 16.8836 35.3037 46.3681 36.3248 3.35967 TIMING: 43233000 CPU: 19625.5, 0.0084343/step Wall: 19625.5, 0.0084343/step, 15.8541 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43233000 1873.8482 10338.3028 6896.4984 73.5958 -67712.1379 -542.5010 0.0000 0.0000 21883.8893 -27188.5044 309.2523 -49072.3936 -27016.3674 311.1333 333.6332 352.1926 310058.0911 14.7784 13.8054 PRESSURE: 43233500 239.859 331.038 443.073 331.038 99.5875 128.948 443.073 128.948 167.244 GPRESSURE: 43233500 166.094 255.09 453.281 235.014 307.181 184.553 302.878 157.266 104.847 PRESSAVG: 43233500 -33.365 -12.4552 63.5761 -12.4552 8.67032 49.9688 63.5761 49.9688 6.48783 GPRESSAVG: 43233500 -33.7052 -10.5541 62.9523 -13.2253 7.08166 49.1631 61.4579 47.2301 7.13945 TIMING: 43233500 CPU: 19629.7, 0.00837517/step Wall: 19629.7, 0.00837517/step, 15.7418 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43233500 1869.6361 10312.4851 6821.6720 92.5027 -67881.2180 -456.9002 0.0000 0.0000 22046.8560 -27194.9661 311.5553 -49241.8222 -27016.6744 310.3226 168.8969 192.7076 312198.2803 -6.0689 -6.4947 LDB: ============= START OF LOAD BALANCING ============== 19635.3 LDB: ============== END OF LOAD BALANCING =============== 19635.3 LDB: =============== DONE WITH MIGRATION ================ 19635.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19635.6 LDB: Largest compute 144 load 0.037267 is 12.5% of average load 0.297598 LDB: Average compute 0.010232 is 3.4% of average load 0.297598 LDB: TIME 19635.6 LOAD: AVG 0.297598 MAX 0.318831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19635.6 LOAD: AVG 0.297598 MAX 0.318831 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19635.6 LOAD: AVG 0.297598 MAX 0.313414 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19635.6 LDB: =============== DONE WITH MIGRATION ================ 19635.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43234000 -132.887 -374.46 247.954 -374.46 -77.5648 -533.273 247.954 -533.273 216.363 GPRESSURE: 43234000 -283.731 -163.366 255.217 -339.774 51.7602 -733.254 118.553 -730.313 208.806 PRESSAVG: 43234000 -91.1521 -61.7078 93.7263 -61.7078 34.7862 -23.23 93.7263 -23.23 -30.7353 GPRESSAVG: 43234000 -91.3259 -62.1046 94.2748 -60.4198 34.8092 -22.8829 92.3978 -20.5451 -33.0367 TIMING: 43234000 CPU: 19633.9, 0.00837751/step Wall: 19633.9, 0.00837751/step, 15.7451 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43234000 1834.1469 10316.0367 6834.9991 82.4901 -67757.5887 -627.7274 0.0000 0.0000 21838.1600 -27479.4833 308.6061 -49317.6433 -27302.1420 310.4976 1.9705 -7.7216 310579.4399 -29.0337 -29.8511 PRESSURE: 43234500 -178.709 1.20061 -144.65 1.20061 -196.56 387.256 -144.65 387.256 248.555 GPRESSURE: 43234500 -113.459 118.163 -184.962 29.2747 -89.9237 325.82 -161.188 165.211 127.368 PRESSAVG: 43234500 -21.58 -33.3332 69.2925 -33.3332 28.7757 -66.7799 69.2925 -66.7799 11.9748 GPRESSAVG: 43234500 -22.2121 -34.6131 68.2726 -31.4808 28.4711 -65.4051 69.6707 -69.0471 12.5887 TIMING: 43234500 CPU: 19638.1, 0.00836882/step Wall: 19638.1, 0.00836882/step, 15.7276 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43234500 1850.3528 10275.0275 6817.1693 90.6922 -67620.9116 -583.2501 0.0000 0.0000 21892.5701 -27278.3499 309.3750 -49170.9200 -27112.3529 309.6931 -42.2379 -25.3382 311269.3317 6.3902 6.2826 WRITING COORDINATES TO DCD FILE AT STEP 43235000 WRITING COORDINATES TO RESTART FILE AT STEP 43235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43235000 -198.093 -271.573 -306.625 -271.573 130.135 306.864 -306.625 306.864 -442.015 GPRESSURE: 43235000 -130.544 -372.645 -117.043 -193.707 -32.5741 378.177 -202.627 213.267 -334.414 PRESSAVG: 43235000 -11.402 -11.1989 4.58936 -11.1989 -28.358 -3.33241 4.58936 -3.33241 2.55596 GPRESSAVG: 43235000 -10.7006 -9.86053 4.16498 -12.349 -27.472 -3.32228 6.82882 -4.54004 2.76731 TIMING: 43235000 CPU: 19642.3, 0.00838205/step Wall: 19642.3, 0.00838205/step, 15.7513 hours remaining, 3845.140625 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: 43235000 1890.5616 10395.8699 6878.3119 82.9600 -67992.3283 -427.6522 0.0000 0.0000 22134.5368 -27037.7404 312.7943 -49172.2772 -26868.1380 310.7568 -169.9907 -165.8440 310250.0683 -12.4013 -11.8018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43235000 PRESSURE: 43235500 2.33095 21.6053 109.963 21.6053 -66.9304 -657.12 109.963 -657.12 -560.992 GPRESSURE: 43235500 129.678 -30.2398 115.967 -49.6406 -263.873 -486.656 172.327 -694.804 -505.537 PRESSAVG: 43235500 53.9358 -73.6705 23.114 -73.6705 -31.0161 12.2345 23.114 12.2345 26.1437 GPRESSAVG: 43235500 55.1157 -72.6638 25.3266 -71.8931 -31.9299 13.1342 22.7079 14.2815 26.1552 TIMING: 43235500 CPU: 19646.5, 0.00846011/step Wall: 19646.5, 0.00846011/step, 15.8968 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43235500 1835.2601 10421.5323 6842.2415 77.4783 -67773.2721 -647.9210 0.0000 0.0000 22017.4206 -27227.2603 311.1393 -49244.6809 -27057.8565 311.9501 -208.5303 -213.2441 311102.7701 16.3545 16.4470 LDB: ============= START OF LOAD BALANCING ============== 19648.7 LDB: ============== END OF LOAD BALANCING =============== 19648.7 LDB: =============== DONE WITH MIGRATION ================ 19648.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19649.1 LDB: Largest compute 144 load 0.038749 is 13.0% of average load 0.296960 LDB: Average compute 0.010218 is 3.4% of average load 0.296960 LDB: TIME 19649.1 LOAD: AVG 0.29696 MAX 0.321059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19649.1 LOAD: AVG 0.29696 MAX 0.321059 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19649.1 LOAD: AVG 0.29696 MAX 0.312897 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19649.1 LDB: =============== DONE WITH MIGRATION ================ 19649.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43236000 -242.625 -137.527 50.2649 -137.527 -304.219 324.861 50.2649 324.861 -528.683 GPRESSURE: 43236000 -106.937 -148.09 -55.485 -192.143 -333.123 199.983 56.7799 79.4782 -539.553 PRESSAVG: 43236000 -16.1294 -9.75731 32.3038 -9.75731 30.6457 31.58 32.3038 31.58 -3.31023 GPRESSAVG: 43236000 -17.1836 -8.94464 30.908 -8.21389 31.4695 30.0744 32.4582 29.4209 -2.17137 TIMING: 43236000 CPU: 19650.7, 0.00842597/step Wall: 19650.7, 0.00842597/step, 15.8315 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43236000 1905.5974 10339.2687 6802.4476 90.7389 -68036.2918 -485.6751 0.0000 0.0000 22086.1475 -27297.7669 312.1105 -49383.9144 -27128.8302 310.0403 -358.5086 -326.5376 312555.6451 3.7353 4.0382 PRESSURE: 43236500 -459.949 303.046 -58.5541 303.046 -172.092 -71.5435 -58.5541 -71.5435 61.5156 GPRESSURE: 43236500 -565.569 338.087 184.842 234.991 -33.0642 -70.1196 63.1144 9.37688 89.6849 PRESSAVG: 43236500 -18.6423 -32.8552 9.16608 -32.8552 18.7799 42.8803 9.16608 42.8803 -10.0232 GPRESSAVG: 43236500 -18.2924 -32.8278 9.48614 -33.6477 18.435 43.8052 9.64474 45.0406 -8.89903 TIMING: 43236500 CPU: 19654.9, 0.0083381/step Wall: 19654.9, 0.0083381/step, 15.6652 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43236500 1893.9635 10316.3596 6880.8805 87.0339 -67504.7152 -720.9293 0.0000 0.0000 21876.6700 -27170.7370 309.1503 -49047.4070 -27003.2895 310.0060 -190.1751 -169.6495 311495.1040 -3.2952 -2.9188 PRESSURE: 43237000 714.508 -362.053 66.6873 -362.053 301.599 -43.9708 66.6873 -43.9708 -239.431 GPRESSURE: 43237000 686.421 -124.548 119.973 -340.985 345.786 120.166 316.471 43.6717 -214.975 PRESSAVG: 43237000 -37.3136 -52.3043 -58.4073 -52.3043 12.068 53.1677 -58.4073 53.1677 13.6309 GPRESSAVG: 43237000 -38.1088 -50.5052 -56.8838 -51.2515 12.7434 53.536 -56.6787 50.9485 13.5725 TIMING: 43237000 CPU: 19659, 0.00834786/step Wall: 19659, 0.00834786/step, 15.6824 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43237000 1874.0556 10351.6152 6937.9726 79.3851 -67954.0466 -482.1453 0.0000 0.0000 21803.5754 -27389.5879 308.1173 -49193.1633 -27214.9412 309.5630 258.8920 272.4106 310153.2357 -3.8716 -3.9310 LDB: ============= START OF LOAD BALANCING ============== 19662.1 LDB: ============== END OF LOAD BALANCING =============== 19662.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19662.1 LDB: ============= START OF LOAD BALANCING ============== 19662.4 LDB: Largest compute 127 load 0.037855 is 12.7% of average load 0.297975 LDB: Average compute 0.010226 is 3.4% of average load 0.297975 LDB: TIME 19662.5 LOAD: AVG 0.297975 MAX 0.315781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19662.5 LOAD: AVG 0.297975 MAX 0.315781 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19662.5 LOAD: AVG 0.297975 MAX 0.314296 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19662.5 LDB: =============== DONE WITH MIGRATION ================ 19662.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43237500 -183.482 2.02575 210.383 2.02575 -465.808 -191.764 210.383 -191.764 115.346 GPRESSURE: 43237500 -220.773 -220.967 110.508 121.654 -376.746 -192.985 38.7615 -147.626 165.885 PRESSAVG: 43237500 6.48873 -21.5624 37.8228 -21.5624 53.7043 -36.7245 37.8228 -36.7245 26.1037 GPRESSAVG: 43237500 7.27058 -21.8356 37.6488 -20.6092 52.9298 -34.5164 34.5847 -36.1717 25.4035 TIMING: 43237500 CPU: 19663.2, 0.00838971/step Wall: 19663.2, 0.00838971/step, 15.7598 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43237500 1854.1192 10336.6658 6869.1731 86.1540 -67758.6346 -755.8451 0.0000 0.0000 21953.8872 -27414.4802 310.2415 -49368.3674 -27244.5864 310.2776 -177.9814 -143.8782 310384.1462 28.7656 28.5346 PRESSURE: 43238000 -323.594 418.399 -347.289 418.399 132.143 -81.834 -347.289 -81.834 52.277 GPRESSURE: 43238000 -306.309 255.345 -227.79 497.621 34.7657 -19.8341 -434.806 -19.3746 151.206 PRESSAVG: 43238000 6.39285 5.76454 25.6103 5.76454 41.5579 70.4015 25.6103 70.4015 59.0197 GPRESSAVG: 43238000 7.82964 4.91223 26.5395 5.69232 40.2575 69.7514 23.0884 74.6958 58.0953 TIMING: 43238000 CPU: 19667.4, 0.00841842/step Wall: 19667.4, 0.00841842/step, 15.8126 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43238000 1898.3183 10432.4229 6839.8698 93.3901 -67773.5012 -556.7570 0.0000 0.0000 22100.9733 -26965.2838 312.3200 -49066.2571 -26792.6892 311.4403 -46.3912 -40.1124 310265.7212 35.6568 35.3942 PRESSURE: 43238500 632.604 7.57942 -92.3898 7.57942 142.904 -84.6798 -92.3898 -84.6798 62.6709 GPRESSURE: 43238500 512.205 -62.0105 -41.1753 -44.8651 275.646 41.7889 131.631 28.4671 78.5112 PRESSAVG: 43238500 -0.360001 -42.3186 -19.8949 -42.3186 23.1043 15.1959 -19.8949 15.1959 2.6772 GPRESSAVG: 43238500 -0.0540135 -44.5016 -20.8506 -41.4691 25.265 16.4385 -18.1046 14.4242 1.83942 TIMING: 43238500 CPU: 19671.6, 0.00838754/step Wall: 19671.6, 0.00838754/step, 15.7534 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43238500 1838.7088 10403.6112 6839.3417 90.7684 -67817.1458 -595.6122 0.0000 0.0000 21942.4626 -27297.8653 310.0800 -49240.3279 -27118.6855 311.4154 279.3927 288.7873 310632.1993 8.4738 9.0168 LDB: ============= START OF LOAD BALANCING ============== 19675.5 LDB: ============== END OF LOAD BALANCING =============== 19675.5 LDB: =============== DONE WITH MIGRATION ================ 19675.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19675.9 LDB: Largest compute 2951 load 0.037505 is 12.6% of average load 0.297328 LDB: Average compute 0.010239 is 3.4% of average load 0.297328 LDB: TIME 19675.9 LOAD: AVG 0.297328 MAX 0.317213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19675.9 LOAD: AVG 0.297328 MAX 0.317213 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19675.9 LOAD: AVG 0.297328 MAX 0.31304 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19675.9 LDB: =============== DONE WITH MIGRATION ================ 19675.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43239000 -14.9591 -141.422 -207.68 -141.422 -146.952 548.324 -207.68 548.324 675.014 GPRESSURE: 43239000 -82.8414 -31.4755 -344.901 -151.619 -21.0937 611.915 -24.9183 282.953 575.921 PRESSAVG: 43239000 11.6372 15.7517 29.3546 15.7517 -33.7898 34.43 29.3546 34.43 -9.31373 GPRESSAVG: 43239000 10.1359 17.2166 28.7993 16.6464 -32.976 36.1337 30.7508 33.2914 -9.3216 TIMING: 43239000 CPU: 19675.8, 0.00838141/step Wall: 19675.8, 0.00838141/step, 15.7408 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43239000 1876.5017 10436.8506 6855.1300 83.5489 -67538.2598 -740.5889 0.0000 0.0000 21919.4030 -27107.4145 309.7542 -49026.8175 -26929.1574 310.4046 171.0343 157.3286 311707.0327 -10.4888 -10.7206 PRESSURE: 43239500 -79.4967 294.549 -321.399 294.549 -90.3212 477.521 -321.399 477.521 93.5096 GPRESSURE: 43239500 -104.149 29.649 -268.089 320.448 5.75518 369.851 -420.525 316.481 129.747 PRESSAVG: 43239500 58.3884 -23.7626 -45.608 -23.7626 -112.855 -1.89142 -45.608 -1.89142 42.8658 GPRESSAVG: 43239500 59.571 -24.2197 -44.5908 -23.5939 -114.193 -2.83108 -44.9624 0.722678 43.6518 TIMING: 43239500 CPU: 19680, 0.008374/step Wall: 19680, 0.008374/step, 15.7257 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43239500 1903.1636 10256.1746 6854.0097 86.0481 -67557.2324 -687.5955 0.0000 0.0000 22006.2257 -27139.2063 310.9811 -49145.4319 -26960.6878 310.3228 -25.4361 10.4513 310893.1487 -3.8668 -3.6568 PRESSURE: 43240000 -164.008 -351.457 242.796 -351.457 138.25 486.792 242.796 486.792 -346.727 GPRESSURE: 43240000 -201.131 -365.78 351.618 -294.441 164.115 381.745 24.0952 496.875 -340.469 PRESSAVG: 43240000 35.3626 -31.8834 -2.99661 -31.8834 -6.3769 37.3888 -2.99661 37.3888 30.6218 GPRESSAVG: 43240000 36.176 -31.9195 -3.11195 -33.4298 -4.95752 38.492 -2.78038 38.5509 31.0868 TIMING: 43240000 CPU: 19684.2, 0.00838488/step Wall: 19684.2, 0.00838488/step, 15.7449 hours remaining, 3845.140625 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: 43240000 1899.3578 10330.3287 6866.6674 77.8077 -67682.6685 -631.2058 0.0000 0.0000 21891.7765 -27247.9363 309.3637 -49139.7128 -27079.7817 310.2721 -124.1616 -125.8285 310361.2059 19.8692 20.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43240000 WRITING COORDINATES TO DCD FILE AT STEP 43240000 WRITING COORDINATES TO RESTART FILE AT STEP 43240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19689 LDB: ============== END OF LOAD BALANCING =============== 19689 LDB: =============== DONE WITH MIGRATION ================ 19689 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19689.3 LDB: Largest compute 2950 load 0.037580 is 12.7% of average load 0.296646 LDB: Average compute 0.010180 is 3.4% of average load 0.296646 LDB: TIME 19689.3 LOAD: AVG 0.296646 MAX 0.321491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19689.3 LOAD: AVG 0.296646 MAX 0.321491 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19689.3 LOAD: AVG 0.296646 MAX 0.312776 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19689.4 LDB: =============== DONE WITH MIGRATION ================ 19689.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43240500 -173.122 -7.87473 378.082 -7.87473 5.29886 -140.267 378.082 -140.267 42.0087 GPRESSURE: 43240500 -48.3362 -68.5419 478.836 38.2543 -111.955 -224.653 84.5975 29.166 15.8855 PRESSAVG: 43240500 14.8819 -9.75026 18.2606 -9.75026 1.02402 56.4459 18.2606 56.4459 22.8346 GPRESSAVG: 43240500 15.5371 -10.918 18.2825 -10.2757 1.74011 54.572 19.2132 57.4466 23.1824 TIMING: 43240500 CPU: 19688.5, 0.00851988/step Wall: 19688.5, 0.00851988/step, 15.9973 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43240500 1919.3676 10267.8465 6802.8814 90.5073 -67730.3365 -593.3203 0.0000 0.0000 22010.6971 -27232.3570 311.0443 -49243.0541 -27057.7993 309.6392 -41.9383 -48.1352 311432.1087 12.9135 13.4865 PRESSURE: 43241000 -302.65 173.446 106.302 173.446 -899.688 -233.416 106.302 -233.416 -421.077 GPRESSURE: 43241000 -309.911 21.8469 123.184 207.795 -794.602 -286.981 4.64075 97.7152 -450.258 PRESSAVG: 43241000 29.3147 42.7433 24.7091 42.7433 -29.4453 74.6544 24.7091 74.6544 0.622852 GPRESSAVG: 43241000 29.2223 40.2328 22.9683 42.045 -28.566 76.5375 24.2124 74.0953 0.0548693 TIMING: 43241000 CPU: 19692.7, 0.00844839/step Wall: 19692.7, 0.00844839/step, 15.8619 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43241000 1905.2057 10323.9510 6790.4668 86.0261 -67662.0544 -699.7322 0.0000 0.0000 21800.2432 -27455.8938 308.0702 -49256.1370 -27278.1191 309.2266 -541.1385 -518.2572 312113.9192 0.1641 0.2371 PRESSURE: 43241500 71.0053 -22.5691 197.253 -22.5691 -52.7443 359.067 197.253 359.067 -105.863 GPRESSURE: 43241500 14.5508 220.906 350.711 -66.6732 -36.3156 247.349 41.0054 390.486 16.2758 PRESSAVG: 43241500 14.6297 -11.5163 104.916 -11.5163 -3.06514 46.487 104.916 46.487 23.724 GPRESSAVG: 43241500 15.1809 -8.55092 105.89 -12.2267 -5.72443 47.0498 104.543 46.1213 24.6318 TIMING: 43241500 CPU: 19696.9, 0.0084409/step Wall: 19696.9, 0.0084409/step, 15.8466 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43241500 1881.7033 10358.7040 6810.0238 92.3451 -67941.7165 -428.1402 0.0000 0.0000 21884.7821 -27342.2985 309.2649 -49227.0806 -27177.3356 309.2061 -29.2008 -1.8297 310975.4545 11.7629 11.3627 LDB: ============= START OF LOAD BALANCING ============== 19702.5 LDB: ============== END OF LOAD BALANCING =============== 19702.5 LDB: =============== DONE WITH MIGRATION ================ 19702.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19702.9 LDB: Largest compute 132 load 0.037434 is 12.6% of average load 0.297458 LDB: Average compute 0.010211 is 3.4% of average load 0.297458 LDB: TIME 19702.9 LOAD: AVG 0.297458 MAX 0.318908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19702.9 LOAD: AVG 0.297458 MAX 0.318908 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19702.9 LOAD: AVG 0.297458 MAX 0.313506 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19702.9 LDB: =============== DONE WITH MIGRATION ================ 19702.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43242000 418.132 -55.128 -50.134 -55.128 -818.366 55.0239 -50.134 55.0239 -127.957 GPRESSURE: 43242000 346.924 101.569 -16.625 304.032 -681.772 -112.289 -98.4986 185.798 -133.163 PRESSAVG: 43242000 -57.984 -2.00514 83.5867 -2.00514 23.5125 -50.7841 83.5867 -50.7841 1.34453 GPRESSAVG: 43242000 -57.6487 -0.731342 81.7195 -0.791226 25.563 -50.5238 83.5736 -49.706 0.355508 TIMING: 43242000 CPU: 19701.1, 0.00846224/step Wall: 19701.1, 0.00846223/step, 15.8855 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43242000 1895.4222 10352.0054 6772.3256 84.5864 -67581.6424 -769.7222 0.0000 0.0000 22165.3892 -27081.6359 313.2303 -49247.0251 -26911.9387 311.1631 -176.0639 -156.0035 312210.4474 -11.0423 -10.5767 PRESSURE: 43242500 338.227 -149.868 -443.927 -149.868 210.69 -120.112 -443.927 -120.112 -460.369 GPRESSURE: 43242500 155.709 -32.4301 -348.097 -24.0019 253.88 -18.9126 -347.999 0.0276989 -323.519 PRESSAVG: 43242500 0.0528141 -8.43705 16.7087 -8.43705 -71.0287 3.76458 16.7087 3.76458 30.8459 GPRESSAVG: 43242500 0.0537643 -8.10901 16.7862 -9.57643 -70.9729 6.24863 16.0713 1.80639 30.8372 TIMING: 43242500 CPU: 19705.3, 0.00839129/step Wall: 19705.3, 0.00839129/step, 15.7512 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43242500 1852.4675 10335.4804 6881.3750 73.7661 -67896.9674 -518.6161 0.0000 0.0000 21986.2565 -27286.2380 310.6989 -49272.4945 -27102.4243 309.7676 29.5162 28.6901 311599.4224 -13.3767 -13.3606 PRESSURE: 43243000 291.149 -134.126 -48.006 -134.126 358.101 -22.3175 -48.006 -22.3175 -567.382 GPRESSURE: 43243000 164.618 86.0552 -16.0247 -158.861 386.5 35.5777 -33.2585 -61.9433 -420.898 PRESSAVG: 43243000 2.99637 -45.3309 -11.7523 -45.3309 8.81454 13.1495 -11.7523 13.1495 -8.94794 GPRESSAVG: 43243000 1.29658 -44.0963 -14.3767 -45.2386 11.1943 11.7399 -11.0187 11.8538 -7.88705 TIMING: 43243000 CPU: 19709.6, 0.0084244/step Wall: 19709.6, 0.0084244/step, 15.8121 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43243000 1888.9024 10358.5724 6846.6416 75.0917 -67743.8365 -550.9881 0.0000 0.0000 21860.9928 -27264.6236 308.9287 -49125.6165 -27100.4216 309.5654 27.2894 43.4065 310593.8023 0.9543 1.5346 PRESSURE: 43243500 -355.741 37.8684 227.719 37.8684 -180.677 82.6643 227.719 82.6643 -149.104 GPRESSURE: 43243500 -377.419 320.971 193.385 -142.538 -173.101 7.94672 233.808 -76.7846 -131.879 PRESSAVG: 43243500 35.5701 -32.1655 20.8865 -32.1655 -40.8405 -0.948831 20.8865 -0.948831 10.4823 GPRESSAVG: 43243500 35.8303 -31.8048 22.9938 -30.8795 -38.1794 -0.509053 18.4177 0.273615 9.78215 TIMING: 43243500 CPU: 19713.7, 0.00838265/step Wall: 19713.7, 0.00838265/step, 15.7326 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43243500 1916.2727 10412.6668 6889.1063 86.6506 -67803.3054 -668.6415 0.0000 0.0000 22121.0126 -27046.2378 312.6032 -49167.2504 -26871.3058 311.3007 -228.5075 -227.4663 312163.7268 1.7373 2.4777 LDB: ============= START OF LOAD BALANCING ============== 19716 LDB: ============== END OF LOAD BALANCING =============== 19716 LDB: =============== DONE WITH MIGRATION ================ 19716 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19716.3 LDB: Largest compute 3203 load 0.038040 is 12.8% of average load 0.297190 LDB: Average compute 0.010209 is 3.4% of average load 0.297190 LDB: TIME 19716.3 LOAD: AVG 0.29719 MAX 0.322365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19716.3 LOAD: AVG 0.29719 MAX 0.322365 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19716.3 LOAD: AVG 0.29719 MAX 0.312823 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19716.3 LDB: =============== DONE WITH MIGRATION ================ 19716.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43244000 281.605 178.947 310.335 178.947 406.632 -106.388 310.335 -106.388 146.846 GPRESSURE: 43244000 353.056 278.913 246.725 113.493 457.456 -74.5101 248.36 -138.287 55.1784 PRESSAVG: 43244000 -11.5653 -39.6056 24.5468 -39.6056 18.4092 16.6026 24.5468 16.6026 22.1013 GPRESSAVG: 43244000 -11.2036 -40.0985 23.4871 -40.4089 17.7981 15.787 25.2027 15.9932 19.363 TIMING: 43244000 CPU: 19718, 0.00842279/step Wall: 19718, 0.0084228/step, 15.8068 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43244000 1894.1448 10435.8491 6901.9787 89.4585 -67665.2185 -543.0653 0.0000 0.0000 21845.9620 -27040.8908 308.7163 -48886.8528 -26869.6539 311.0900 278.3609 288.5634 312567.5600 9.6484 8.6525 PRESSURE: 43244500 62.1311 -345.779 -383.847 -345.779 223.524 -92.2455 -383.847 -92.2455 -185.652 GPRESSURE: 43244500 78.0321 -200.588 -225.51 -221.636 318.912 -116.067 -179.942 -42.7101 -197.547 PRESSAVG: 43244500 22.136 -40.3435 -16.9343 -40.3435 -14.2933 14.9441 -16.9343 14.9441 -18.4336 GPRESSAVG: 43244500 19.6845 -40.6869 -16.3819 -42.0843 -16.2518 14.5977 -15.3458 16.8334 -16.3773 TIMING: 43244500 CPU: 19722.1, 0.00836293/step Wall: 19722.1, 0.00836293/step, 15.6933 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43244500 1854.5133 10303.7903 6911.9443 72.3913 -67540.5553 -726.6018 0.0000 0.0000 21946.8521 -27177.6658 310.1420 -49124.5179 -27017.0103 310.4126 33.3345 66.4658 310969.3071 -3.5303 -4.3148 WRITING COORDINATES TO DCD FILE AT STEP 43245000 WRITING COORDINATES TO RESTART FILE AT STEP 43245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43245000 251.631 471.966 -200.112 471.966 -242.21 155.7 -200.112 155.7 -60.2965 GPRESSURE: 43245000 156.676 539.882 -176.483 551.169 -111.748 151.375 -106.602 259.196 29.2156 PRESSAVG: 43245000 13.899 24.7883 -5.43156 24.7883 4.78157 14.8419 -5.43156 14.8419 -29.0285 GPRESSAVG: 43245000 14.4595 22.8698 -5.75115 25.7575 5.46639 12.5392 -5.22573 13.7569 -29.9434 TIMING: 43245000 CPU: 19726.4, 0.00844991/step Wall: 19726.4, 0.00844991/step, 15.8553 hours remaining, 3845.140625 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: 43245000 1898.8981 10398.0972 6862.5813 81.8816 -67805.0460 -485.9415 0.0000 0.0000 22134.5516 -26914.9777 312.7945 -49049.5293 -26741.0417 310.8860 -16.9584 24.7147 311158.7269 -3.4493 -3.3392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43245000 LDB: ============= START OF LOAD BALANCING ============== 19729.4 LDB: ============== END OF LOAD BALANCING =============== 19729.4 LDB: =============== DONE WITH MIGRATION ================ 19729.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19729.8 LDB: Largest compute 137 load 0.038576 is 13.0% of average load 0.296217 LDB: Average compute 0.010193 is 3.4% of average load 0.296217 LDB: TIME 19729.8 LOAD: AVG 0.296217 MAX 0.322156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19729.8 LOAD: AVG 0.296217 MAX 0.322156 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19729.8 LOAD: AVG 0.296217 MAX 0.312339 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19729.8 LDB: =============== DONE WITH MIGRATION ================ 19729.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43245500 -241.012 335.138 -413.665 335.138 -198.354 38.6455 -413.665 38.6455 -198.698 GPRESSURE: 43245500 -131.484 322.751 -332.872 241.43 -85.0727 28.5178 -338.115 63.2379 -380.137 PRESSAVG: 43245500 -0.339716 25.0142 54.6941 25.0142 -10.0606 15.9757 54.6941 15.9757 17.8447 GPRESSAVG: 43245500 0.987943 24.7478 55.1351 24.0346 -11.1914 16.0177 55.3793 14.627 18.1994 TIMING: 43245500 CPU: 19730.6, 0.00844463/step Wall: 19730.6, 0.00844463/step, 15.8442 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43245500 1977.6835 10241.2916 6868.1350 85.2101 -67959.1119 -463.7075 0.0000 0.0000 22308.0030 -26942.4963 315.2457 -49250.4993 -26772.9567 311.7415 -212.6876 -198.8982 311075.6001 2.4815 2.6653 PRESSURE: 43246000 -113.648 321.791 -119.139 321.791 154.201 475.287 -119.139 475.287 -522.479 GPRESSURE: 43246000 -200.767 302.57 -292.695 285.067 279.372 407.485 -26.3819 303.401 -472.125 PRESSAVG: 43246000 -32.7951 44.5682 25.1149 44.5682 -28.8844 39.3706 25.1149 39.3706 -15.4391 GPRESSAVG: 43246000 -32.4312 45.9121 26.1304 44.52 -30.3808 40.6087 24.322 38.3939 -17.954 TIMING: 43246000 CPU: 19734.8, 0.00847427/step Wall: 19734.8, 0.00847427/step, 15.8987 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43246000 1905.1410 10261.2963 6837.0308 91.7306 -67985.6687 -435.6630 0.0000 0.0000 21977.9597 -27348.1731 310.5816 -49326.1328 -27182.1075 310.8367 -160.6421 -131.1731 311482.3288 -25.7062 -26.9220 PRESSURE: 43246500 425.58 251.649 -122.295 251.649 372.198 3.16883 -122.295 3.16883 355.083 GPRESSURE: 43246500 320.454 315.559 39.3957 246.248 356.599 -2.61379 -107.871 86.0577 534.15 PRESSAVG: 43246500 -13.9018 28.3395 -4.87079 28.3395 13.5182 32.429 -4.87079 32.429 28.7646 GPRESSAVG: 43246500 -14.433 25.4845 -3.57732 26.9109 12.6526 33.1151 -6.43656 32.4896 28.9233 TIMING: 43246500 CPU: 19739, 0.00841999/step Wall: 19739, 0.00841999/step, 15.7957 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43246500 1860.0374 10345.5729 6804.0334 77.3826 -67894.7695 -535.6011 0.0000 0.0000 21833.7073 -27509.6370 308.5431 -49343.3443 -27336.0929 308.8392 384.2870 403.7343 311007.7927 9.4604 9.0476 LDB: ============= START OF LOAD BALANCING ============== 19743 LDB: ============== END OF LOAD BALANCING =============== 19743 LDB: =============== DONE WITH MIGRATION ================ 19743 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19743.3 LDB: Largest compute 144 load 0.039882 is 13.4% of average load 0.297718 LDB: Average compute 0.010251 is 3.4% of average load 0.297718 LDB: TIME 19743.3 LOAD: AVG 0.297718 MAX 0.319772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19743.3 LOAD: AVG 0.297718 MAX 0.319772 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19743.3 LOAD: AVG 0.297718 MAX 0.313527 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19743.3 LDB: =============== DONE WITH MIGRATION ================ 19743.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43247000 -157.65 97.1753 77.8379 97.1753 555.995 -82.9061 77.8379 -82.9061 -55.6434 GPRESSURE: 43247000 -43.8748 -128.136 -25.7865 103.67 471.729 6.48451 123.059 -228.272 -11.2755 PRESSAVG: 43247000 -4.4616 26.9087 62.8528 26.9087 75.9541 -12.0118 62.8528 -12.0118 -3.17006 GPRESSAVG: 43247000 -2.98686 27.2948 62.8232 26.8366 76.4419 -13.5568 64.9605 -10.8067 -4.32584 TIMING: 43247000 CPU: 19743.3, 0.00845128/step Wall: 19743.3, 0.00845128/step, 15.8532 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43247000 1832.9269 10425.3913 6893.5938 89.9917 -67603.9604 -748.9955 0.0000 0.0000 21947.4539 -27163.5984 310.1506 -49111.0522 -26992.6787 310.1669 114.2337 138.8595 310036.6899 22.7742 23.0431 PRESSURE: 43247500 255.888 22.8847 77.2315 22.8847 -497.104 69.4502 77.2315 69.4502 -288.98 GPRESSURE: 43247500 186.408 -32.2216 68.489 83.9019 -326.759 18.4057 202.341 205.326 -359.235 PRESSAVG: 43247500 -40.3933 17.4482 49.2058 17.4482 11.8886 0.369808 49.2058 0.369808 -3.92733 GPRESSAVG: 43247500 -41.3742 16.935 48.7169 17.6589 13.5354 -0.582893 51.1515 0.46725 -4.22116 TIMING: 43247500 CPU: 19747.5, 0.00839843/step Wall: 19747.5, 0.00839843/step, 15.7529 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43247500 1901.7949 10306.7891 6764.2527 76.6522 -67522.5351 -747.1974 0.0000 0.0000 21990.5796 -27229.6640 310.7600 -49220.2436 -27055.8306 310.9136 -176.7318 -166.5287 311431.4391 -10.8107 -10.6866 PRESSURE: 43248000 229.629 235.175 -166.989 235.175 -398.581 -124.729 -166.989 -124.729 212.731 GPRESSURE: 43248000 156.444 117.709 9.52772 230.99 -348.826 -208.711 -112.351 -180.18 292.479 PRESSAVG: 43248000 -24.3281 13.5675 -36.7072 13.5675 -27.8086 -44.3658 -36.7072 -44.3658 -15.7756 GPRESSAVG: 43248000 -24.2636 14.1208 -36.4579 12.4493 -28.9736 -42.7274 -38.1621 -41.2624 -15.2203 TIMING: 43248000 CPU: 19751.7, 0.00841627/step Wall: 19751.7, 0.00841627/step, 15.7852 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43248000 1883.5947 10419.3983 6769.8674 96.6682 -67766.8334 -514.7274 0.0000 0.0000 21922.8435 -27189.1888 309.8028 -49112.0323 -27017.2144 310.5031 14.5931 33.3654 311055.4046 -22.6374 -22.8191 LDB: ============= START OF LOAD BALANCING ============== 19756.4 LDB: ============== END OF LOAD BALANCING =============== 19756.4 LDB: =============== DONE WITH MIGRATION ================ 19756.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19756.8 LDB: Largest compute 137 load 0.038418 is 12.9% of average load 0.297461 LDB: Average compute 0.010212 is 3.4% of average load 0.297461 LDB: TIME 19756.8 LOAD: AVG 0.297461 MAX 0.319573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19756.8 LOAD: AVG 0.297461 MAX 0.319573 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19756.8 LOAD: AVG 0.297461 MAX 0.313749 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19756.8 LDB: =============== DONE WITH MIGRATION ================ 19756.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43248500 -285.788 163.709 95.8871 163.709 102.846 -223.658 95.8871 -223.658 -16.3795 GPRESSURE: 43248500 -214.116 189.401 -56.0194 234.378 203.48 -295.153 310.111 -223.717 -186.838 PRESSAVG: 43248500 25.8965 36.1855 -38.2447 36.1855 25.4554 31.8223 -38.2447 31.8223 -9.32972 GPRESSAVG: 43248500 25.2307 35.2254 -39.2039 37.6357 24.6803 31.8898 -38.9503 30.0625 -8.84773 TIMING: 43248500 CPU: 19755.9, 0.00843652/step Wall: 19755.9, 0.00843652/step, 15.822 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43248500 1862.5068 10325.6534 6869.1167 75.1108 -67763.6318 -815.6683 0.0000 0.0000 22022.0005 -27424.9119 311.2040 -49446.9124 -27255.3427 310.0763 -66.4406 -65.8245 309001.0488 14.0074 13.6878 PRESSURE: 43249000 366.881 -53.0369 -158.103 -53.0369 329.467 67.1416 -158.103 67.1416 -455.813 GPRESSURE: 43249000 589.341 -84.4381 -113.223 -49.5715 196.284 30.542 -42.4335 186.639 -523.805 PRESSAVG: 43249000 15.2659 -34.3262 9.79232 -34.3262 -10.996 -3.08759 9.79232 -3.08759 -1.3423 GPRESSAVG: 43249000 17.0442 -37.4465 11.4027 -36.7297 -11.5597 -1.78354 9.65235 -2.82264 -1.48087 TIMING: 43249000 CPU: 19760.1, 0.00849059/step Wall: 19760.1, 0.00849059/step, 15.9222 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43249000 1860.4065 10226.0235 6827.0453 96.7795 -67727.4953 -725.6686 0.0000 0.0000 21918.2579 -27524.6512 309.7380 -49442.9091 -27348.4691 309.9262 80.1786 87.2731 309396.1088 0.9759 1.3346 PRESSURE: 43249500 282.977 95.4656 105.052 95.4656 167.458 -47.3904 105.052 -47.3904 396.478 GPRESSURE: 43249500 310.952 150.526 210.739 172.809 139.674 -94.8354 200.856 -135.578 390.79 PRESSAVG: 43249500 28.6473 -7.59426 25.369 -7.59426 -18.402 32.898 25.369 32.898 -5.67027 GPRESSAVG: 43249500 28.3977 -6.06551 25.9626 -9.22942 -15.487 31.7204 23.3346 32.8064 -6.4335 TIMING: 43249500 CPU: 19764.4, 0.00846938/step Wall: 19764.4, 0.00846938/step, 15.8813 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43249500 1896.2976 10300.3399 6854.8813 85.8999 -67948.8214 -483.6089 0.0000 0.0000 21907.5603 -27387.4512 309.5868 -49295.0116 -27220.9433 309.0365 282.3043 280.4720 308979.9644 1.5250 2.1591 LDB: ============= START OF LOAD BALANCING ============== 19770 LDB: ============== END OF LOAD BALANCING =============== 19770 LDB: =============== DONE WITH MIGRATION ================ 19770 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19770.3 LDB: Largest compute 1910 load 0.036227 is 12.2% of average load 0.298067 LDB: Average compute 0.010224 is 3.4% of average load 0.298067 LDB: TIME 19770.3 LOAD: AVG 0.298067 MAX 0.330966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19770.3 LOAD: AVG 0.298067 MAX 0.330966 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19770.3 LOAD: AVG 0.298067 MAX 0.31441 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19770.3 LDB: =============== DONE WITH MIGRATION ================ 19770.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43250000 -234.157 -233.269 -35.2778 -233.269 -22.9286 -806.549 -35.2778 -806.549 -529.864 GPRESSURE: 43250000 -63.5751 -218.558 -124.212 -265.285 -55.9109 -844.136 -61.8995 -562.313 -595.915 PRESSAVG: 43250000 5.74828 -19.5676 53.9379 -19.5676 -15.66 -11.8387 53.9379 -11.8387 -20.9465 GPRESSAVG: 43250000 3.22616 -22.1567 54.0409 -18.7858 -15.4064 -12.0137 51.2077 -13.4353 -21.038 TIMING: 43250000 CPU: 19768.6, 0.00851548/step Wall: 19768.6, 0.00851548/step, 15.9665 hours remaining, 3845.140625 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: 43250000 1902.2803 10323.1581 6875.4995 95.7091 -67538.7414 -816.9277 0.0000 0.0000 21983.2530 -27175.7691 310.6564 -49159.0222 -27009.4903 310.0471 -262.3164 -238.4670 310167.7055 -10.2861 -11.0728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43250000 WRITING COORDINATES TO DCD FILE AT STEP 43250000 WRITING COORDINATES TO RESTART FILE AT STEP 43250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43250500 140.539 127.712 -207.968 127.712 176.781 122.717 -207.968 122.717 -276.924 GPRESSURE: 43250500 83.269 198.867 -154.935 143.254 267.567 -8.87625 -106.994 121.294 -262.786 PRESSAVG: 43250500 -10.595 51.679 5.8668 51.679 27.6677 -87.6112 5.8668 -87.6112 2.12983 GPRESSAVG: 43250500 -11.1043 51.1751 5.28506 49.6204 24.9488 -88.5449 6.58486 -86.618 1.70032 TIMING: 43250500 CPU: 19772.8, 0.00845099/step Wall: 19772.8, 0.00845099/step, 15.8444 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43250500 1846.3708 10439.2918 6846.2637 80.3003 -67606.1583 -733.2333 0.0000 0.0000 22073.7207 -27053.4444 311.9349 -49127.1651 -26879.4120 310.9808 13.4651 29.3501 310374.1124 6.4008 5.1816 PRESSURE: 43251000 32.951 -39.3169 324.342 -39.3169 -509.639 -81.2073 324.342 -81.2073 -13.4583 GPRESSURE: 43251000 -60.9046 39.6091 469.995 -38.1902 -444.975 -224.122 218.13 -99.9644 92.5038 PRESSAVG: 43251000 -46.2955 12.2812 27.4251 12.2812 -30.456 -46.5765 27.4251 -46.5765 -16.2117 GPRESSAVG: 43251000 -47.2513 12.9881 28.2168 14.4078 -29.0257 -46.147 26.9679 -47.8908 -15.8235 TIMING: 43251000 CPU: 19777.1, 0.00844664/step Wall: 19777.1, 0.00844664/step, 15.8351 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43251000 1927.3040 10271.8712 6874.3659 84.2462 -67852.2954 -510.7955 0.0000 0.0000 22082.2207 -27123.0828 312.0550 -49205.3036 -26964.0260 311.0151 -163.3822 -137.7919 310894.2591 -30.9877 -30.7002 PRESSURE: 43251500 273.851 143.261 271.889 143.261 -35.0847 252.962 271.889 252.962 206.004 GPRESSURE: 43251500 333.224 194.475 433.581 168.349 -4.93655 376.253 123.948 346.301 179.473 PRESSAVG: 43251500 56.2097 22.5624 41.0655 22.5624 -80.0468 6.46329 41.0655 6.46329 -15.9328 GPRESSAVG: 43251500 55.4987 22.5215 40.7703 21.6308 -80.5542 4.78924 41.7953 8.14526 -14.4263 TIMING: 43251500 CPU: 19781.3, 0.0084328/step Wall: 19781.3, 0.0084328/step, 15.808 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43251500 1872.2166 10377.9047 6848.1307 83.0964 -67769.3390 -685.9576 0.0000 0.0000 21924.8215 -27349.1266 309.8307 -49273.9482 -27174.2657 310.9783 148.2568 169.2535 310690.4615 -13.2566 -13.1606 LDB: ============= START OF LOAD BALANCING ============== 19783.5 LDB: ============== END OF LOAD BALANCING =============== 19783.5 LDB: =============== DONE WITH MIGRATION ================ 19783.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19783.9 LDB: Largest compute 128 load 0.037209 is 12.5% of average load 0.297709 LDB: Average compute 0.010247 is 3.4% of average load 0.297709 LDB: TIME 19783.9 LOAD: AVG 0.297709 MAX 0.326109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19783.9 LOAD: AVG 0.297709 MAX 0.326109 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19783.9 LOAD: AVG 0.297709 MAX 0.313401 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19783.9 LDB: =============== DONE WITH MIGRATION ================ 19783.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43252000 145.687 -98.4839 103.579 -98.4839 778.434 140.998 103.579 140.998 937.874 GPRESSURE: 43252000 200.315 30.7217 149.496 -217.841 713.746 218.134 346.477 142.044 979.34 PRESSAVG: 43252000 47.4142 -10.5503 -41.3262 -10.5503 24.439 34.9334 -41.3262 34.9334 -24.183 GPRESSAVG: 43252000 46.0873 -12.4394 -39.6265 -11.4192 24.1718 35.4082 -42.556 32.834 -23.476 TIMING: 43252000 CPU: 19785.5, 0.00848365/step Wall: 19785.5, 0.00848365/step, 15.9021 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43252000 1815.8993 10339.2026 6840.0020 84.6107 -68181.0422 -568.6496 0.0000 0.0000 22098.0968 -27571.8803 312.2794 -49669.9772 -27389.0566 310.9430 620.6650 631.1335 308738.1800 15.8901 15.5944 PRESSURE: 43252500 88.9572 -116.163 238.584 -116.163 -154.858 82.8833 238.584 82.8833 -605.679 GPRESSURE: 43252500 -70.1797 -86.755 270.307 15.6548 -197.855 55.3536 411.563 66.8352 -439.425 PRESSAVG: 43252500 28.1439 -6.80772 31.2176 -6.80772 3.37234 31.5908 31.2176 31.5908 -33.2908 GPRESSAVG: 43252500 28.0891 -6.11142 30.6232 -6.14696 4.90481 30.0432 30.9616 29.1451 -34.1815 TIMING: 43252500 CPU: 19789.7, 0.0083847/step Wall: 19789.7, 0.0083847/step, 15.7155 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43252500 1890.4385 10421.8660 6819.7964 83.5023 -67854.3183 -672.3325 0.0000 0.0000 21989.4144 -27321.6332 310.7435 -49311.0476 -27150.4186 310.8502 -223.8598 -235.8197 310299.0516 -0.5915 -0.3958 PRESSURE: 43253000 423.401 -243.804 463.493 -243.804 -323.313 -92.016 463.493 -92.016 628.122 GPRESSURE: 43253000 408.45 -202.931 412.324 -503.635 -256.699 -328.602 306.54 139.502 638.301 PRESSAVG: 43253000 28.243 -20.0096 32.3934 -20.0096 -26.5443 12.1754 32.3934 12.1754 -23.2727 GPRESSAVG: 43253000 28.4962 -21.3619 32.9323 -20.1772 -26.589 11.2037 33.1111 11.4241 -24.5183 TIMING: 43253000 CPU: 19793.9, 0.00843169/step Wall: 19793.9, 0.0084317/step, 15.8024 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43253000 1898.9094 10289.5578 6832.8619 79.1125 -68045.1454 -580.4384 0.0000 0.0000 21826.5066 -27698.6354 308.4414 -49525.1421 -27516.2091 310.1683 242.7366 263.3506 309141.0331 -7.1913 -7.5370 LDB: ============= START OF LOAD BALANCING ============== 19797 LDB: ============== END OF LOAD BALANCING =============== 19797 LDB: =============== DONE WITH MIGRATION ================ 19797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19797.3 LDB: Largest compute 138 load 0.040795 is 13.8% of average load 0.296681 LDB: Average compute 0.010213 is 3.4% of average load 0.296681 LDB: TIME 19797.4 LOAD: AVG 0.296681 MAX 0.321546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19797.4 LOAD: AVG 0.296681 MAX 0.321546 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19797.4 LOAD: AVG 0.296681 MAX 0.312143 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19797.4 LDB: =============== DONE WITH MIGRATION ================ 19797.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43253500 62.2111 6.86695 -75.3301 6.86695 6.96393 -77.5699 -75.3301 -77.5699 -313.476 GPRESSURE: 43253500 64.2464 -87.0851 7.47461 100.792 -15.0418 -241.505 -211.575 -57.1262 -197.397 PRESSAVG: 43253500 66.6858 4.10027 39.5756 4.10027 -56.3763 -3.64542 39.5756 -3.64542 19.3516 GPRESSAVG: 43253500 66.7632 5.9892 39.9657 3.14816 -56.2736 -6.22551 40.4442 -6.78738 17.74 TIMING: 43253500 CPU: 19798.2, 0.00844565/step Wall: 19798.2, 0.00844564/step, 15.8274 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43253500 1848.6608 10296.5149 6835.1328 94.2041 -67839.7298 -672.6840 0.0000 0.0000 21863.1296 -27574.7717 308.9589 -49437.9013 -27394.7586 309.4749 -81.4335 -49.3974 309189.8231 9.8870 9.4099 PRESSURE: 43254000 -49.9838 -248.585 -42.4008 -248.585 -211.312 -340.092 -42.4008 -340.092 385.993 GPRESSURE: 43254000 0.713473 -169.3 24.3737 -217.812 -196.267 -473.292 -216.041 -203.079 335.644 PRESSAVG: 43254000 60.9133 -21.393 73.5165 -21.393 -82.1872 26.531 73.5165 26.531 18.8977 GPRESSAVG: 43254000 59.8482 -20.1379 75.1766 -22.5973 -82.9068 27.4897 71.8926 26.3944 18.7387 TIMING: 43254000 CPU: 19802.3, 0.00838062/step Wall: 19802.3, 0.00838062/step, 15.7044 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43254000 1876.6096 10189.8814 6853.0995 87.6098 -67805.4031 -729.1016 0.0000 0.0000 21883.9089 -27643.3955 309.2526 -49527.3044 -27468.1329 308.5501 41.5659 46.6967 309974.8064 -0.7921 -1.4400 PRESSURE: 43254500 -275.149 317.165 -103.873 317.165 -305.945 -360.082 -103.873 -360.082 131.62 GPRESSURE: 43254500 -139.897 224.919 46.7636 135.91 -281.994 -379.059 9.51721 -356.27 1.89388 PRESSAVG: 43254500 16.1367 -4.49411 25.8963 -4.49411 62.5312 -36.7497 25.8963 -36.7497 24.5544 GPRESSAVG: 43254500 13.5087 -4.82054 27.0818 -3.64796 64.0473 -36.7086 26.3202 -34.9636 23.0512 TIMING: 43254500 CPU: 19806.5, 0.00839408/step Wall: 19806.5, 0.00839408/step, 15.7284 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43254500 1849.2107 10383.9224 6874.7354 82.3663 -67767.2281 -674.2310 0.0000 0.0000 21701.1698 -27550.0545 306.6702 -49251.2243 -27377.4032 309.4018 -149.8247 -139.9990 309299.4767 34.4074 33.5357 LDB: ============= START OF LOAD BALANCING ============== 19810.5 LDB: ============== END OF LOAD BALANCING =============== 19810.5 LDB: =============== DONE WITH MIGRATION ================ 19810.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19810.8 LDB: Largest compute 138 load 0.040587 is 13.6% of average load 0.298815 LDB: Average compute 0.010254 is 3.4% of average load 0.298815 LDB: TIME 19810.8 LOAD: AVG 0.298815 MAX 0.323707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19810.8 LOAD: AVG 0.298815 MAX 0.323707 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19810.8 LOAD: AVG 0.298815 MAX 0.315143 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19810.8 LDB: =============== DONE WITH MIGRATION ================ 19810.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43255000 WRITING COORDINATES TO RESTART FILE AT STEP 43255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43255000 533.8 -256.59 50.8723 -256.59 -883.414 121.662 50.8723 121.662 -180.029 GPRESSURE: 43255000 559.576 -316.772 104.118 -189.076 -938.329 251.477 228.905 288.645 -131.563 PRESSAVG: 43255000 120.345 -28.0947 -10.0771 -28.0947 -107.499 50.5825 -10.0771 50.5825 -29.6113 GPRESSAVG: 43255000 119.179 -27.5085 -10.5512 -29.3922 -106.615 50.2575 -10.3172 49.941 -27.5753 TIMING: 43255000 CPU: 19810.8, 0.00849041/step Wall: 19810.8, 0.00849041/step, 15.9077 hours remaining, 3845.140625 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: 43255000 1910.9215 10255.5531 6840.3421 88.2171 -68058.4276 -475.4539 0.0000 0.0000 21770.3929 -27668.4549 307.6484 -49438.8478 -27499.6218 308.9422 -176.5478 -170.1056 310270.7969 -5.5886 -5.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43255000 PRESSURE: 43255500 7.25513 90.8099 22.2536 90.8099 -372.232 -143.377 22.2536 -143.377 -60.6905 GPRESSURE: 43255500 20.4321 310.282 -196.575 31.0472 -234.873 -201.475 117.884 -243.975 -75.1968 PRESSAVG: 43255500 56.3196 25.712 38.9637 25.712 -33.8765 -51.322 38.9637 -51.322 -12.7987 GPRESSAVG: 43255500 57.1383 24.7128 37.6737 23.9875 -33.45 -53.0838 37.2598 -50.2034 -12.9635 TIMING: 43255500 CPU: 19815, 0.0084336/step Wall: 19815, 0.0084336/step, 15.8001 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43255500 1819.6043 10356.8421 6801.8737 86.7763 -67925.0347 -694.5935 0.0000 0.0000 21999.6362 -27554.8955 310.8880 -49554.5318 -27385.4266 308.9083 -141.8890 -96.5459 310457.2558 3.2148 3.5749 PRESSURE: 43256000 -391.588 85.8104 -136.854 85.8104 -53.1496 227.03 -136.854 227.03 -82.2571 GPRESSURE: 43256000 -313.096 141.605 -46.5717 203.631 -80.7038 390.179 -133.905 222.938 -101.908 PRESSAVG: 43256000 -53.9522 -28.9995 42.9932 -28.9995 38.082 -20.3956 42.9932 -20.3956 24.3296 GPRESSAVG: 43256000 -55.3907 -29.332 43.2336 -28.4501 37.157 -20.3898 44.5105 -20.2863 24.7015 TIMING: 43256000 CPU: 19819.2, 0.00840686/step Wall: 19819.2, 0.00840686/step, 15.7488 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43256000 1872.1654 10189.3269 6805.0540 91.2377 -67986.9824 -584.1202 0.0000 0.0000 21902.0757 -27711.2429 309.5093 -49613.3186 -27531.7548 308.2129 -175.6649 -165.2360 310914.4572 2.8198 2.1559 LDB: ============= START OF LOAD BALANCING ============== 19824 LDB: ============== END OF LOAD BALANCING =============== 19824 LDB: =============== DONE WITH MIGRATION ================ 19824 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19824.3 LDB: Largest compute 2950 load 0.037811 is 12.7% of average load 0.297583 LDB: Average compute 0.010217 is 3.4% of average load 0.297583 LDB: TIME 19824.3 LOAD: AVG 0.297583 MAX 0.32695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19824.3 LOAD: AVG 0.297583 MAX 0.32695 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19824.3 LOAD: AVG 0.297583 MAX 0.313603 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19824.3 LDB: =============== DONE WITH MIGRATION ================ 19824.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43256500 488.228 -73.2556 82.9958 -73.2556 273.435 31.5665 82.9958 31.5665 174.209 GPRESSURE: 43256500 383.165 -57.7443 146.465 36.2208 410.898 102.25 -22.1356 99.6562 190.864 PRESSAVG: 43256500 -62.5517 -27.3532 8.57931 -27.3532 35.9621 -37.0457 8.57931 -37.0457 2.88213 GPRESSAVG: 43256500 -61.2826 -25.3334 10.0047 -25.9851 38.8323 -37.7213 6.7779 -35.4362 2.03633 TIMING: 43256500 CPU: 19823.4, 0.00840748/step Wall: 19823.4, 0.00840748/step, 15.7488 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43256500 1850.2495 10248.3609 6832.0860 81.0297 -68140.6309 -387.8464 0.0000 0.0000 21832.6484 -27684.1029 308.5282 -49516.7513 -27516.4237 308.5054 311.9573 328.3087 309988.9592 -7.9025 -6.8047 PRESSURE: 43257000 115.033 94.3349 -12.7074 94.3349 -27.6773 174.276 -12.7074 174.276 17.1937 GPRESSURE: 43257000 98.3341 -59.4357 -33.2603 161.082 -35.7584 150.214 -157.396 225.804 91.9667 PRESSAVG: 43257000 16.0338 -46.6554 -17.8674 -46.6554 -26.8136 -12.5741 -17.8674 -12.5741 32.1742 GPRESSAVG: 43257000 14.8818 -45.1995 -19.4227 -46.2145 -27.045 -13.0908 -18.1364 -10.5503 32.0608 TIMING: 43257000 CPU: 19827.6, 0.00840337/step Wall: 19827.6, 0.00840337/step, 15.74 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43257000 1855.6671 10300.7183 6811.2371 83.6323 -67800.4588 -576.4785 0.0000 0.0000 21766.7898 -27558.8927 307.5975 -49325.6825 -27388.0860 308.1711 34.8498 51.5142 310703.4057 7.1315 6.6326 PRESSURE: 43257500 -491.468 -111.102 -8.09337 -111.102 167.712 220.665 -8.09337 220.665 -89.2705 GPRESSURE: 43257500 -378.386 25.3355 -9.10862 -232.041 111.257 372.868 148.544 -3.60688 -66.7202 PRESSAVG: 43257500 40.8478 10.547 23.3931 10.547 -40.4769 69.8904 23.3931 69.8904 -4.26601 GPRESSAVG: 43257500 42.7537 10.0575 23.8193 11.2919 -41.956 70.9097 23.6259 72.7811 -3.47976 TIMING: 43257500 CPU: 19831.8, 0.00846222/step Wall: 19831.8, 0.00846222/step, 15.849 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43257500 1932.3525 10352.0862 6847.1274 82.4543 -67736.8230 -655.7119 0.0000 0.0000 21639.9339 -27538.5807 305.8048 -49178.5145 -27375.0424 309.4449 -137.6755 -111.2829 311494.3720 -1.2984 -0.8940 LDB: ============= START OF LOAD BALANCING ============== 19837.4 LDB: ============== END OF LOAD BALANCING =============== 19837.4 LDB: =============== DONE WITH MIGRATION ================ 19837.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19837.8 LDB: Largest compute 2960 load 0.039849 is 13.4% of average load 0.296727 LDB: Average compute 0.010197 is 3.4% of average load 0.296727 LDB: TIME 19837.8 LOAD: AVG 0.296727 MAX 0.327259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19837.8 LOAD: AVG 0.296727 MAX 0.327259 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19837.8 LOAD: AVG 0.296727 MAX 0.312826 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19837.8 LDB: =============== DONE WITH MIGRATION ================ 19837.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43258000 -422.493 -373.444 -204.475 -373.444 194.08 -9.19723 -204.475 -9.19723 -207.231 GPRESSURE: 43258000 -429.155 -261.932 -309.457 -377.347 304.381 -18.2917 -312.008 -44.0054 -221.593 PRESSAVG: 43258000 25.888 19.891 36.0878 19.891 7.7188 9.28147 36.0878 9.28147 -5.15173 GPRESSAVG: 43258000 25.2325 22.8247 37.8534 20.3039 9.96668 10.9549 36.834 8.81116 -4.64983 TIMING: 43258000 CPU: 19836.1, 0.00842808/step Wall: 19836.1, 0.00842808/step, 15.7839 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43258000 1828.3290 10246.2366 6805.0637 87.5338 -67617.4183 -690.1796 0.0000 0.0000 21796.7791 -27543.6557 308.0213 -49340.4348 -27372.4491 309.0339 -145.2147 -115.4555 311684.5116 9.4850 10.1831 PRESSURE: 43258500 -161.28 -341.59 39.7675 -341.59 -565.788 306.426 39.7675 306.426 127.065 GPRESSURE: 43258500 -85.2645 -147.727 78.1838 -458.427 -536.949 280.743 22.4037 51.0185 84.5273 PRESSAVG: 43258500 63.7096 18.7198 -8.43626 18.7198 -88.0627 12.0754 -8.43626 12.0754 -5.54676 GPRESSAVG: 43258500 64.1569 18.5218 -10.114 17.7865 -89.1983 10.2654 -8.03731 14.2839 -5.78579 TIMING: 43258500 CPU: 19840.3, 0.00842852/step Wall: 19840.3, 0.00842852/step, 15.7836 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43258500 1874.9946 10302.9982 6833.1975 96.8363 -67926.5502 -489.7204 0.0000 0.0000 21917.8407 -27390.4033 309.7321 -49308.2440 -27225.8947 309.7442 -200.0009 -179.2287 313068.8239 -9.9666 -10.2757 PRESSURE: 43259000 484.821 -150.355 -33.4164 -150.355 434.137 195.03 -33.4164 195.03 346.116 GPRESSURE: 43259000 501.717 -134.346 -40.6807 -296.273 565.46 20.274 -11.0763 168.822 255.203 PRESSAVG: 43259000 -11.3382 -15.7667 77.8291 -15.7667 -81.7774 7.72966 77.8291 7.72966 -14.5768 GPRESSAVG: 43259000 -11.265 -15.7789 79.8613 -17.3984 -83.1598 7.6181 78.7987 8.42542 -13.6011 TIMING: 43259000 CPU: 19844.5, 0.00840899/step Wall: 19844.5, 0.00840899/step, 15.7458 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43259000 1839.7032 10390.6111 6828.5857 95.4886 -67581.4572 -636.4411 0.0000 0.0000 21768.8919 -27294.6179 307.6272 -49063.5098 -27133.0208 310.0395 421.6915 440.7934 310156.9785 -35.8975 -36.0086 PRESSURE: 43259500 317.643 53.3129 133.116 53.3129 -750.545 110.355 133.116 110.355 1.737 GPRESSURE: 43259500 270.969 88.9347 349.252 41.0025 -712.759 72.9805 108.071 12.0735 35.7185 PRESSAVG: 43259500 90.1241 -73.9868 88.3718 -73.9868 -25.6728 70.5806 88.3718 70.5806 5.65396 GPRESSAVG: 43259500 89.6476 -76.936 86.0349 -73.3975 -24.6293 70.6302 86.2643 70.258 4.50407 TIMING: 43259500 CPU: 19848.7, 0.00849064/step Wall: 19848.7, 0.00849063/step, 15.8975 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43259500 1859.9933 10324.8396 6811.6876 78.0297 -67473.1966 -855.7862 0.0000 0.0000 21772.2876 -27482.1449 307.6752 -49254.4326 -27316.6379 309.1211 -143.7216 -135.3574 311594.4042 23.3684 23.1741 LDB: ============= START OF LOAD BALANCING ============== 19851 LDB: ============== END OF LOAD BALANCING =============== 19851 LDB: =============== DONE WITH MIGRATION ================ 19851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19851.3 LDB: Largest compute 127 load 0.038063 is 12.9% of average load 0.295951 LDB: Average compute 0.010183 is 3.4% of average load 0.295951 LDB: TIME 19851.3 LOAD: AVG 0.295951 MAX 0.320863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19851.3 LOAD: AVG 0.295951 MAX 0.320863 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19851.3 LOAD: AVG 0.295951 MAX 0.312028 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19851.3 LDB: =============== DONE WITH MIGRATION ================ 19851.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43260000 WRITING COORDINATES TO RESTART FILE AT STEP 43260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43260000 -509.583 -139.509 384.144 -139.509 -580.186 379.332 384.144 379.332 -659.29 GPRESSURE: 43260000 -605.724 -47.3849 356.873 14.0049 -542.092 313.502 400.702 508.479 -577.185 PRESSAVG: 43260000 54.4997 0.393907 104.387 0.393907 -14.587 21.6341 104.387 21.6341 -9.21244 GPRESSAVG: 43260000 53.9138 -0.0391187 105.076 -0.076767 -12.9194 24.4527 103.664 20.904 -7.35141 TIMING: 43260000 CPU: 19853, 0.00848002/step Wall: 19853, 0.00848003/step, 15.8765 hours remaining, 3845.140625 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: 43260000 1876.1979 10282.3050 6750.3794 86.9210 -67694.7932 -727.2145 0.0000 0.0000 21716.5276 -27709.6768 306.8872 -49426.2044 -27543.9625 308.9961 -583.0199 -575.0004 312607.8717 10.2334 11.2143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43260000 PRESSURE: 43260500 60.8372 228.48 -310.226 228.48 367.663 -3.44127 -310.226 -3.44127 -70.1045 GPRESSURE: 43260500 238.879 359.874 -181.666 79.5148 361.422 -185.749 -271.362 13.8381 -128.997 PRESSAVG: 43260500 20.1687 43.4275 71.6457 43.4275 -18.1785 -4.1831 71.6457 -4.1831 1.07469 GPRESSAVG: 43260500 19.0444 44.5873 73.3683 45.0195 -16.7073 -4.36379 71.7307 -3.0935 -0.687193 TIMING: 43260500 CPU: 19857.2, 0.00843074/step Wall: 19857.2, 0.00843074/step, 15.783 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43260500 1856.7269 10269.0697 6847.2061 84.0226 -68198.3343 -454.1819 0.0000 0.0000 21952.1005 -27643.3902 310.2162 -49595.4908 -27470.4371 308.5375 119.4654 157.1013 310687.2215 1.0216 0.5500 PRESSURE: 43261000 -36.1816 -42.0563 -295.707 -42.0563 -346.249 -70.2032 -295.707 -70.2032 381.245 GPRESSURE: 43261000 -0.66168 126.73 -316.728 -250.871 -320.325 -36.0651 -289.659 147.595 310.261 PRESSAVG: 43261000 -17.3666 16.8842 38.9684 16.8842 25.9929 59.4221 38.9684 59.4221 28.2858 GPRESSAVG: 43261000 -17.6892 17.5059 36.7675 16.8784 27.0991 58.6973 39.5495 59.7316 30.2651 TIMING: 43261000 CPU: 19861.4, 0.00845649/step Wall: 19861.4, 0.00845649/step, 15.8301 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43261000 1815.6891 10345.6451 6847.4499 76.6008 -67841.9263 -733.9977 0.0000 0.0000 21972.3731 -27518.1660 310.5027 -49490.5391 -27348.9047 309.5108 -0.3953 -3.5751 310369.8846 12.3040 13.2250 LDB: ============= START OF LOAD BALANCING ============== 19864.5 LDB: ============== END OF LOAD BALANCING =============== 19864.5 LDB: =============== DONE WITH MIGRATION ================ 19864.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19864.8 LDB: Largest compute 137 load 0.041368 is 14.0% of average load 0.296048 LDB: Average compute 0.010184 is 3.4% of average load 0.296048 LDB: TIME 19864.8 LOAD: AVG 0.296048 MAX 0.320309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19864.8 LOAD: AVG 0.296048 MAX 0.320309 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19864.8 LOAD: AVG 0.296048 MAX 0.312111 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19864.8 LDB: =============== DONE WITH MIGRATION ================ 19864.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43261500 99.898 -92.7298 11.9602 -92.7298 -456.815 -68.6136 11.9602 -68.6136 -230.519 GPRESSURE: 43261500 94.1046 -44.9588 -4.30319 -36.5154 -426.704 27.5652 -15.6332 -20.4144 -225.537 PRESSAVG: 43261500 -13.2817 41.487 1.22234 41.487 -13.7202 16.4358 1.22234 16.4358 13.3658 GPRESSAVG: 43261500 -14.0186 41.8784 -0.92655 38.4327 -12.9958 17.1582 0.728717 14.6407 15.2036 TIMING: 43261500 CPU: 19865.6, 0.00844555/step Wall: 19865.6, 0.00844555/step, 15.8084 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43261500 1844.5848 10344.5257 6843.5460 69.1311 -67982.4935 -577.9783 0.0000 0.0000 21906.2354 -27552.4487 309.5681 -49458.6841 -27377.5392 309.2922 -195.8120 -186.0454 310680.1045 -4.5453 -3.9369 PRESSURE: 43262000 387.782 29.6895 -510.613 29.6895 -193.469 -278.69 -510.613 -278.69 -177.11 GPRESSURE: 43262000 350.982 -34.6424 -530.402 -97.9461 -256.201 -231.366 -387.781 -349.813 -85.862 PRESSAVG: 43262000 32.1305 31.8134 -47.4403 31.8134 -77.6593 13.2931 -47.4403 13.2931 15.5232 GPRESSAVG: 43262000 31.2638 33.4475 -48.5101 31.6278 -78.0309 13.3625 -45.3846 12.2983 16.0515 TIMING: 43262000 CPU: 19869.8, 0.00838528/step Wall: 19869.8, 0.00838528/step, 15.6944 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43262000 1836.9126 10333.7497 6763.6123 91.2878 -67608.8130 -732.5540 0.0000 0.0000 21856.6963 -27459.1083 308.8680 -49315.8046 -27295.7583 309.2344 5.7344 2.9729 310068.4352 -10.0019 -10.2385 PRESSURE: 43262500 1.27912 149.388 311.08 149.388 -209.88 61.2929 311.08 61.2929 -302.114 GPRESSURE: 43262500 -116.462 125.828 292.054 3.25891 -14.8094 44.8964 387.844 -61.3968 -324.328 PRESSAVG: 43262500 83.1852 -38.2699 -59.1991 -38.2699 -16.567 52.4504 -59.1991 52.4504 -6.6051 GPRESSAVG: 43262500 84.1948 -38.8318 -58.6565 -35.2421 -15.5303 50.9001 -57.8026 54.4225 -5.67694 TIMING: 43262500 CPU: 19874.1, 0.00845857/step Wall: 19874.1, 0.00845857/step, 15.8304 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43262500 1830.3016 10374.6785 6873.7668 81.5534 -67835.5180 -701.5191 0.0000 0.0000 21843.5983 -27533.1384 308.6829 -49376.7368 -27353.7199 308.9530 -170.2383 -151.8662 309606.2685 20.0044 20.9959 LDB: ============= START OF LOAD BALANCING ============== 19878 LDB: ============== END OF LOAD BALANCING =============== 19878 LDB: =============== DONE WITH MIGRATION ================ 19878 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19878.3 LDB: Largest compute 138 load 0.038529 is 13.0% of average load 0.297219 LDB: Average compute 0.010247 is 3.4% of average load 0.297219 LDB: TIME 19878.3 LOAD: AVG 0.297219 MAX 0.31782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19878.3 LOAD: AVG 0.297219 MAX 0.31782 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19878.3 LOAD: AVG 0.297219 MAX 0.313093 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19878.3 LDB: =============== DONE WITH MIGRATION ================ 19878.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43263000 168.4 328.196 174.913 328.196 -243.736 -58.112 174.913 -58.112 383.311 GPRESSURE: 43263000 94.2481 370.68 108.358 327.165 -155.066 -13.3415 44.998 -28.1882 360.874 PRESSAVG: 43263000 7.25802 -1.1991 -45.4042 -1.1991 -17.2064 25.8441 -45.4042 25.8441 12.8048 GPRESSAVG: 43263000 7.60947 -2.63762 -45.3247 -1.18641 -17.2836 25.5114 -46.7618 26.5243 12.5067 TIMING: 43263000 CPU: 19878.3, 0.00853215/step Wall: 19878.3, 0.00853215/step, 15.967 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43263000 1890.6128 10421.3445 6835.5443 76.4309 -67993.2815 -460.0033 0.0000 0.0000 21890.1623 -27339.1900 309.3409 -49229.3523 -27163.1058 309.5971 102.6585 100.0186 310481.5598 0.9522 0.9442 PRESSURE: 43263500 432.481 288.61 132.887 288.61 112.019 -218.406 132.887 -218.406 408.58 GPRESSURE: 43263500 369.091 115.796 33.5688 213.274 67.6485 -95.8511 30.6753 3.297 510.316 PRESSAVG: 43263500 29.3874 52.5666 -39.4262 52.5666 -5.66196 81.4458 -39.4262 81.4458 21.8865 GPRESSAVG: 43263500 27.9392 52.4985 -39.7827 52.3466 -4.25246 83.6779 -39.6471 78.0301 22.8978 TIMING: 43263500 CPU: 19882.5, 0.00837348/step Wall: 19882.5, 0.00837348/step, 15.6689 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43263500 1800.0382 10443.9172 6844.8560 70.0022 -67813.2368 -561.5318 0.0000 0.0000 21945.6154 -27270.3397 310.1246 -49215.9550 -27102.7273 309.8708 317.6935 315.6850 312090.9642 15.2040 15.5282 PRESSURE: 43264000 324.94 -224.277 -113.041 -224.277 -52.0852 313.25 -113.041 313.25 -55.8375 GPRESSURE: 43264000 270.813 -90.2233 -269.109 -504.972 -10.7403 158.97 -108.415 224.642 20.7249 PRESSAVG: 43264000 -11.6765 -46.7893 -4.25459 -46.7893 -12.1386 58.9998 -4.25459 58.9998 -17.2684 GPRESSAVG: 43264000 -10.3044 -42.9895 -4.99122 -48.3836 -12.6376 55.8897 -3.67945 59.6904 -18.2577 TIMING: 43264000 CPU: 19886.7, 0.00838101/step Wall: 19886.7, 0.00838101/step, 15.6818 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43264000 1934.9956 10320.7979 6879.2146 87.4040 -67777.5371 -536.1902 0.0000 0.0000 22120.5352 -26970.7800 312.5965 -49091.3152 -26792.7752 311.4919 72.3390 93.5993 311132.0966 -13.6945 -13.7332 LDB: ============= START OF LOAD BALANCING ============== 19891.4 LDB: ============== END OF LOAD BALANCING =============== 19891.4 LDB: =============== DONE WITH MIGRATION ================ 19891.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19891.8 LDB: Largest compute 2959 load 0.037419 is 12.7% of average load 0.295789 LDB: Average compute 0.010183 is 3.4% of average load 0.295789 LDB: TIME 19891.8 LOAD: AVG 0.295789 MAX 0.320278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19891.8 LOAD: AVG 0.295789 MAX 0.320278 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19891.8 LOAD: AVG 0.295789 MAX 0.311795 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19891.8 LDB: =============== DONE WITH MIGRATION ================ 19891.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43264500 676.502 141.569 263.427 141.569 -2.08187 -39.6962 263.427 -39.6962 -325.429 GPRESSURE: 43264500 548.8 154.9 391.448 97.0178 62.6846 -59.4996 145.426 107.778 -251.554 PRESSAVG: 43264500 -23.6175 -41.212 49.0459 -41.212 18.681 39.4741 49.0459 39.4741 -4.22604 GPRESSAVG: 43264500 -23.696 -40.8273 48.5769 -39.5252 17.0927 41.5013 48.3248 40.4571 -4.73321 TIMING: 43264500 CPU: 19890.9, 0.00839115/step Wall: 19890.9, 0.00839115/step, 15.6996 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43264500 1829.9739 10407.0151 6820.4961 76.1455 -67600.1781 -680.1459 0.0000 0.0000 21855.7579 -27290.9355 308.8548 -49146.6934 -27129.2339 311.3633 116.3303 119.9771 310808.4796 -3.0542 -3.7788 WRITING COORDINATES TO DCD FILE AT STEP 43265000 WRITING COORDINATES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43265000 -301.531 28.2405 63.7441 28.2405 483.092 -26.5534 63.7441 -26.5534 -51.4997 GPRESSURE: 43265000 -295.694 -209.643 132.303 170.369 480.7 69.8086 -172.612 11.3083 -14.5994 PRESSAVG: 43265000 50.184 -28.3802 10.4158 -28.3802 -5.56854 -15.4821 10.4158 -15.4821 14.2607 GPRESSAVG: 43265000 51.8693 -31.8279 7.98882 -28.8058 -5.02756 -15.463 11.9888 -16.7493 12.9823 TIMING: 43265000 CPU: 19895.1, 0.00840499/step Wall: 19895.1, 0.00840499/step, 15.7243 hours remaining, 3845.140625 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: 43265000 1829.6241 10405.8000 6837.7235 90.2643 -67565.3396 -821.8853 0.0000 0.0000 21892.3020 -27331.5110 309.3712 -49223.8130 -27162.8318 309.9932 43.3535 56.8021 309597.7539 19.6254 19.9414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43265000 PRESSURE: 43265500 97.4165 44.252 -105.721 44.252 337.434 -40.0203 -105.721 -40.0203 -519.304 GPRESSURE: 43265500 58.4123 -14.4523 -49.7617 -73.6072 408.362 -33.1908 -66.6414 -65.2802 -505.494 PRESSAVG: 43265500 4.04532 5.64775 -10.9899 5.64775 31.9208 -15.5386 -10.9899 -15.5386 0.641765 GPRESSAVG: 43265500 4.23897 7.69987 -9.732 5.56279 33.5838 -14.4249 -12.5707 -14.673 1.40045 TIMING: 43265500 CPU: 19899.3, 0.00840699/step Wall: 19899.3, 0.00840699/step, 15.7269 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43265500 1942.3497 10456.6899 6837.9238 77.6174 -67658.9086 -688.1468 0.0000 0.0000 21920.6192 -27111.8553 309.7713 -49032.4745 -26940.9493 310.3422 -28.1512 -12.9065 310423.7222 12.2026 13.0744 LDB: ============= START OF LOAD BALANCING ============== 19904.9 LDB: ============== END OF LOAD BALANCING =============== 19904.9 LDB: =============== DONE WITH MIGRATION ================ 19904.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19905.2 LDB: Largest compute 2951 load 0.041228 is 13.8% of average load 0.297990 LDB: Average compute 0.010252 is 3.4% of average load 0.297990 LDB: TIME 19905.2 LOAD: AVG 0.29799 MAX 0.329549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19905.2 LOAD: AVG 0.29799 MAX 0.329549 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19905.2 LOAD: AVG 0.29799 MAX 0.31348 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19905.2 LDB: =============== DONE WITH MIGRATION ================ 19905.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43266000 -476.137 -150.915 203.929 -150.915 -345.615 81.105 203.929 81.105 -449.127 GPRESSURE: 43266000 -428.648 -108.41 212.802 -221.807 -302.356 206.864 48.1464 -69.8527 -498.227 PRESSAVG: 43266000 -17.2479 -36.98 -52.2917 -36.98 15.0466 -10.2637 -52.2917 -10.2637 -1.41645 GPRESSAVG: 43266000 -18.0079 -38.3803 -52.2587 -37.8617 16.1061 -12.5432 -53.347 -7.58738 -2.15636 TIMING: 43266000 CPU: 19903.5, 0.00840189/step Wall: 19903.5, 0.00840189/step, 15.7162 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43266000 1919.1765 10305.0661 6778.2298 80.2526 -67480.2955 -818.6952 0.0000 0.0000 22158.0764 -27058.1893 313.1270 -49216.2657 -26878.6369 311.6589 -423.6264 -409.7435 311204.9225 -1.2059 -1.3527 PRESSURE: 43266500 202.851 -90.9943 111.278 -90.9943 -313.22 237.583 111.278 237.583 -183.208 GPRESSURE: 43266500 177.459 -14.9323 110.837 -212.572 -273.351 244.968 -115.656 177.02 -121.528 PRESSAVG: 43266500 10.6085 -21.7764 -0.636254 -21.7764 40.2681 9.96357 -0.636254 9.96357 9.17026 GPRESSAVG: 43266500 9.67077 -25.0159 1.7946 -20.7216 39.287 10.1294 3.69638 10.3253 9.55568 TIMING: 43266500 CPU: 19907.7, 0.00835626/step Wall: 19907.7, 0.00835626/step, 15.6297 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43266500 1845.5874 10355.8741 6865.5569 84.9392 -67513.1565 -675.7209 0.0000 0.0000 21896.1935 -27140.7263 309.4262 -49036.9199 -26974.7102 311.7537 -97.8592 -72.4733 310746.4541 20.0156 19.5045 PRESSURE: 43267000 -103.021 33.1659 279.087 33.1659 214.395 349.279 279.087 349.279 70.618 GPRESSURE: 43267000 -118.274 -35.3112 196.66 -120.186 212.538 338.559 167.621 338.755 169.274 PRESSAVG: 43267000 -26.9557 11.6013 -10.4804 11.6013 -42.8503 -26.2347 -10.4804 -26.2347 -13.598 GPRESSAVG: 43267000 -27.8846 14.3644 -10.582 9.97355 -41.3735 -27.8766 -13.3457 -25.8981 -13.4837 TIMING: 43267000 CPU: 19911.9, 0.00837044/step Wall: 19911.9, 0.00837044/step, 15.655 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43267000 1860.1721 10374.1048 6899.1680 88.5049 -67607.6892 -710.9703 0.0000 0.0000 21961.4756 -27135.2342 310.3487 -49096.7098 -26967.0434 311.3855 60.6638 87.8458 310557.5815 -27.8013 -27.5806 PRESSURE: 43267500 316.106 238.156 284.418 238.156 53.9184 -58.1869 284.418 -58.1869 364.136 GPRESSURE: 43267500 454.302 292.982 356.219 44.8132 100.949 -129.53 348.123 -182.489 292.635 PRESSAVG: 43267500 -33.0221 -18.7309 21.2758 -18.7309 11.1609 18.4694 21.2758 18.4694 -21.9219 GPRESSAVG: 43267500 -31.2853 -19.2326 21.8444 -17.0788 13.2446 18.8354 20.1654 17.7971 -23.3209 TIMING: 43267500 CPU: 19916, 0.00835522/step Wall: 19916, 0.00835522/step, 15.6254 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43267500 1881.6079 10203.3765 6851.7730 77.0527 -67880.2354 -466.1328 0.0000 0.0000 21987.8000 -27344.7580 310.7207 -49332.5580 -27176.5746 310.5507 244.7201 282.6288 311183.1999 -14.5944 -13.7872 LDB: ============= START OF LOAD BALANCING ============== 19918.3 LDB: ============== END OF LOAD BALANCING =============== 19918.3 LDB: =============== DONE WITH MIGRATION ================ 19918.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19918.6 LDB: Largest compute 952 load 0.040740 is 13.7% of average load 0.296414 LDB: Average compute 0.010184 is 3.4% of average load 0.296414 LDB: TIME 19918.6 LOAD: AVG 0.296414 MAX 0.319883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19918.6 LOAD: AVG 0.296414 MAX 0.319883 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19918.6 LOAD: AVG 0.296414 MAX 0.312471 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19918.6 LDB: =============== DONE WITH MIGRATION ================ 19918.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43268000 13.8818 -69.1691 365.53 -69.1691 -535.255 -3.32393 365.53 -3.32393 669.897 GPRESSURE: 43268000 -51.6997 -254.081 313.904 51.6483 -421.879 102.532 418.774 -4.85996 643.838 PRESSAVG: 43268000 -61.355 -4.82634 40.372 -4.82634 92.3398 39.7872 40.372 39.7872 13.2782 GPRESSAVG: 43268000 -59.3719 -6.39513 41.6832 -3.45395 91.3836 40.0754 41.3675 40.255 13.1496 TIMING: 43268000 CPU: 19920.3, 0.00847588/step Wall: 19920.3, 0.00847589/step, 15.8499 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43268000 1857.7193 10285.8554 6866.2770 75.5820 -67889.9904 -601.7864 0.0000 0.0000 21944.5166 -27461.8265 310.1090 -49406.3432 -27295.0605 310.5015 49.5080 56.7529 310182.5306 14.7543 15.0538 PRESSURE: 43268500 356.617 -152.464 483.023 -152.464 -325.406 102.023 483.023 102.023 310.214 GPRESSURE: 43268500 315.167 -320.45 433.04 -277.281 -222.393 -38.7608 424.182 123.52 288.3 PRESSAVG: 43268500 -7.65858 -21.8853 88.4313 -21.8853 48.741 31.5457 88.4313 31.5457 2.79331 GPRESSAVG: 43268500 -7.96956 -20.606 87.9351 -24.6184 50.7375 28.557 88.5158 33.1516 0.677687 TIMING: 43268500 CPU: 19924.6, 0.00858462/step Wall: 19924.6, 0.00858461/step, 16.052 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43268500 1870.7630 10261.2213 6871.5318 78.6141 -67848.4046 -464.2469 0.0000 0.0000 21991.8678 -27238.6534 310.7782 -49230.5212 -27067.3773 309.6918 113.8083 127.0249 309783.3875 14.6253 14.4819 PRESSURE: 43269000 -319.654 94.2191 126.286 94.2191 -83.6893 459.341 126.286 459.341 -94.2691 GPRESSURE: 43269000 -199.916 333.219 148.027 -91.5478 -12.9701 389.947 46.9819 330.371 -220.12 PRESSAVG: 43269000 26.2865 -2.29304 -18.0116 -2.29304 15.3283 18.5365 -18.0116 18.5365 5.17902 GPRESSAVG: 43269000 28.9645 -2.2913 -17.1562 -2.75741 14.46 20.5222 -18.4772 17.7437 5.61653 TIMING: 43269000 CPU: 19928.8, 0.00853101/step Wall: 19928.8, 0.00853101/step, 15.9506 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43269000 1840.3529 10365.1004 6928.4679 96.2183 -67989.5430 -543.7140 0.0000 0.0000 21883.8633 -27419.2543 309.2519 -49303.1176 -27247.9386 310.0349 -165.8707 -144.3354 310504.5516 15.5979 16.3470 LDB: ============= START OF LOAD BALANCING ============== 19931.9 LDB: ============== END OF LOAD BALANCING =============== 19931.9 LDB: =============== DONE WITH MIGRATION ================ 19931.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19932.3 LDB: Largest compute 2945 load 0.037830 is 12.7% of average load 0.298195 LDB: Average compute 0.010243 is 3.4% of average load 0.298195 LDB: TIME 19932.3 LOAD: AVG 0.298195 MAX 0.324694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19932.3 LOAD: AVG 0.298195 MAX 0.324694 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19932.3 LOAD: AVG 0.298195 MAX 0.31447 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19932.3 LDB: =============== DONE WITH MIGRATION ================ 19932.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43269500 214.361 401.702 188.245 401.702 409.476 240.841 188.245 240.841 249.661 GPRESSURE: 43269500 313.186 376.667 171.228 410.917 319.786 112.849 149.538 124.81 295.107 PRESSAVG: 43269500 60.0939 53.9638 -7.12708 53.9638 -6.48702 14.1273 -7.12708 14.1273 49.9656 GPRESSAVG: 43269500 60.5612 54.5392 -8.43202 51.1349 -6.1858 15.2106 -7.91734 13.5104 47.5864 TIMING: 43269500 CPU: 19933.1, 0.00845672/step Wall: 19933.1, 0.00845672/step, 15.8105 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43269500 1862.9426 10354.9668 6854.7372 74.1548 -67779.9311 -522.3674 0.0000 0.0000 22016.3059 -27139.1912 311.1235 -49155.4971 -26970.4794 309.4719 291.1662 309.3597 311081.3006 34.5242 33.9873 WRITING COORDINATES TO DCD FILE AT STEP 43270000 WRITING COORDINATES TO RESTART FILE AT STEP 43270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43270000 28.8104 -143.345 271.304 -143.345 -185.816 184.259 271.304 184.259 -31.0069 GPRESSURE: 43270000 -92.0454 -215.322 105.221 -193.111 9.52431 222.506 375.936 141.937 -67.2877 PRESSAVG: 43270000 47.2465 -1.68578 -59.8812 -1.68578 -48.5905 32.7483 -59.8812 32.7483 43.3129 GPRESSAVG: 43270000 45.3722 -2.94317 -61.1525 -0.904667 -45.4598 32.185 -60.1057 34.8295 44.1685 TIMING: 43270000 CPU: 19937.3, 0.00838099/step Wall: 19937.3, 0.00838099/step, 15.6678 hours remaining, 3845.140625 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: 43270000 1878.9739 10468.9243 6885.4894 83.2390 -67884.5094 -571.7093 0.0000 0.0000 22042.4992 -27097.0929 311.4937 -49139.5921 -26920.0157 310.4164 -62.6708 -49.9363 311301.2156 13.9896 14.6936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43270000 PRESSURE: 43270500 277.187 199.418 -145.552 199.418 -642.036 105.055 -145.552 105.055 238.946 GPRESSURE: 43270500 447.296 341.622 -114.546 260.657 -705.695 124.976 29.0824 -130.94 201.861 PRESSAVG: 43270500 24.2955 17.9749 -52.2501 17.9749 -30.1718 -36.3042 -52.2501 -36.3042 -34.1034 GPRESSAVG: 43270500 24.8926 21.0421 -52.8965 17.7157 -30.0062 -35.6974 -54.0034 -36.9138 -34.237 TIMING: 43270500 CPU: 19941.4, 0.00837678/step Wall: 19941.4, 0.00837678/step, 15.6588 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43270500 1887.8900 10230.0851 6854.9262 79.9981 -67636.5218 -593.7973 0.0000 0.0000 22058.4737 -27118.9459 311.7194 -49177.4196 -26947.6494 310.8379 -41.9678 -18.8461 311558.5113 -13.3266 -13.1169 LDB: ============= START OF LOAD BALANCING ============== 19945.4 LDB: ============== END OF LOAD BALANCING =============== 19945.4 LDB: =============== DONE WITH MIGRATION ================ 19945.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19945.7 LDB: Largest compute 754 load 0.038004 is 12.8% of average load 0.296227 LDB: Average compute 0.010195 is 3.4% of average load 0.296227 LDB: TIME 19945.7 LOAD: AVG 0.296227 MAX 0.323639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19945.7 LOAD: AVG 0.296227 MAX 0.323639 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19945.7 LOAD: AVG 0.296227 MAX 0.312176 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19945.7 LDB: =============== DONE WITH MIGRATION ================ 19945.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43271000 -438.802 260.232 -155.436 260.232 -156.12 -219.975 -155.436 -219.975 -401.59 GPRESSURE: 43271000 -437.757 295.383 -74.1918 340.406 -155.572 -266.461 -301.649 -185.46 -335.164 PRESSAVG: 43271000 34.5623 24.8177 -26.9673 24.8177 -11.8735 -6.43463 -26.9673 -6.43463 18.8894 GPRESSAVG: 43271000 36.2718 23.893 -28.8929 25.7266 -12.0283 -6.46784 -24.5366 -6.15895 18.4874 TIMING: 43271000 CPU: 19945.6, 0.00841028/step Wall: 19945.6, 0.00841028/step, 15.7202 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43271000 1837.0706 10405.0459 6885.4646 86.7380 -67323.5716 -890.3475 0.0000 0.0000 22093.1012 -26906.4989 312.2088 -48999.6001 -26734.2950 311.5058 -332.1704 -309.4975 311670.9560 13.8594 14.2436 PRESSURE: 43271500 67.6954 -56.4999 -114.634 -56.4999 186.475 -115.264 -114.634 -115.264 -326.713 GPRESSURE: 43271500 95.9207 71.4511 32.4667 -83.3967 151.219 -25.9436 -278.149 25.9373 -255.579 PRESSAVG: 43271500 38.6736 22.3067 -48.6937 22.3067 -68.8087 -15.3085 -48.6937 -15.3085 5.60126 GPRESSAVG: 43271500 39.9567 22.0685 -49.1302 22.239 -69.4279 -11.8409 -47.8676 -16.4299 3.19628 TIMING: 43271500 CPU: 19949.8, 0.00838806/step Wall: 19949.8, 0.00838806/step, 15.6775 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43271500 1919.1903 10406.1313 6829.7397 94.6572 -67923.1443 -474.9140 0.0000 0.0000 22066.2401 -27082.0997 311.8292 -49148.3398 -26912.5970 311.1569 -24.1809 -2.8129 311818.0644 -8.1779 -8.7583 PRESSURE: 43272000 -596.011 43.1325 -169.545 43.1325 366.818 440.021 -169.545 440.021 -642.145 GPRESSURE: 43272000 -759.443 19.3954 -68.5409 85.9006 322.313 363.615 -340.881 329.072 -366.923 PRESSAVG: 43272000 -39.3491 9.83076 -32.9111 9.83076 19.1382 24.9929 -32.9111 24.9929 -0.373445 GPRESSAVG: 43272000 -37.6074 10.6206 -31.6665 9.05148 17.6936 25.4804 -33.0722 22.7405 0.842522 TIMING: 43272000 CPU: 19954, 0.0084036/step Wall: 19954, 0.0084036/step, 15.7054 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43272000 1879.1561 10463.3782 6812.3889 82.6908 -67556.8503 -836.3691 0.0000 0.0000 21919.3081 -27236.2973 309.7528 -49155.6054 -27050.1618 311.0550 -290.4457 -268.0177 311706.2540 -6.8614 -6.3571 LDB: ============= START OF LOAD BALANCING ============== 19958.8 LDB: ============== END OF LOAD BALANCING =============== 19958.8 LDB: =============== DONE WITH MIGRATION ================ 19958.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19959.1 LDB: Largest compute 3217 load 0.038097 is 12.8% of average load 0.297614 LDB: Average compute 0.010223 is 3.4% of average load 0.297614 LDB: TIME 19959.1 LOAD: AVG 0.297614 MAX 0.315716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19959.1 LOAD: AVG 0.297614 MAX 0.315716 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19959.1 LOAD: AVG 0.297614 MAX 0.31384 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19959.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19959.1 PRESSURE: 43272500 227.048 -75.678 -157.995 -75.678 169.751 -102.149 -157.995 -102.149 -519.658 GPRESSURE: 43272500 267.52 248.633 -157.114 -266.996 336.522 -213.447 -179.472 99.6928 -681.716 PRESSAVG: 43272500 19.5816 -6.55251 -85.1549 -6.55251 -17.2537 -47.0068 -85.1549 -47.0068 -3.06319 GPRESSAVG: 43272500 18.2238 -6.87161 -86.5508 -5.97481 -16.9867 -46.8436 -87.3964 -46.6336 -3.24065 TIMING: 43272500 CPU: 19958.2, 0.00839298/step Wall: 19958.2, 0.00839298/step, 15.6844 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43272500 1862.9608 10274.8504 6793.3277 77.0233 -67627.6619 -727.5054 0.0000 0.0000 21883.5058 -27463.4993 309.2469 -49347.0051 -27300.2233 310.4091 -40.9530 -25.8912 310564.6190 -0.2451 -0.6679 PRESSURE: 43273000 -325.103 -262.837 45.0131 -262.837 -73.3059 -362.354 45.0131 -362.354 6.73777 GPRESSURE: 43273000 -163.185 -135.664 149.68 -356.258 -82.8858 -432.447 157.137 -320.277 -98.2494 PRESSAVG: 43273000 -28.4139 -39.2613 69.5601 -39.2613 -0.0554583 14.2094 69.5601 14.2094 4.78645 GPRESSAVG: 43273000 -28.3787 -38.8817 69.4655 -40.7619 0.814014 12.3778 69.2313 13.3548 4.42062 TIMING: 43273000 CPU: 19962.4, 0.00841527/step Wall: 19962.4, 0.00841527/step, 15.7249 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43273000 1827.4070 10457.3613 6781.1257 81.0855 -67631.9475 -701.6250 0.0000 0.0000 21716.8559 -27469.7371 306.8919 -49186.5930 -27303.3703 309.2088 -130.5570 -114.7733 310497.0499 -7.8943 -7.7147 PRESSURE: 43273500 98.8134 23.668 172.916 23.668 69.5363 -393.669 172.916 -393.669 207.362 GPRESSURE: 43273500 152.172 19.8302 293.614 9.33012 -56.598 -375.106 82.9739 -195.288 307.863 PRESSAVG: 43273500 77.1875 -43.6305 79.4616 -43.6305 26.4632 -20.246 79.4616 -20.246 -10.0743 GPRESSAVG: 43273500 78.5508 -42.0239 79.4908 -43.4792 24.9828 -18.5509 77.7971 -20.8447 -9.4164 TIMING: 43273500 CPU: 19966.7, 0.00841217/step Wall: 19966.7, 0.00841217/step, 15.7179 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43273500 1826.3696 10290.2615 6755.8448 87.8001 -67610.0635 -656.4559 0.0000 0.0000 21780.2656 -27525.9778 307.7879 -49306.2434 -27362.8182 307.7694 125.2373 134.4788 310709.8969 31.1921 31.3724 LDB: ============= START OF LOAD BALANCING ============== 19972.2 LDB: ============== END OF LOAD BALANCING =============== 19972.2 LDB: =============== DONE WITH MIGRATION ================ 19972.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19972.6 LDB: Largest compute 131 load 0.037522 is 12.6% of average load 0.297089 LDB: Average compute 0.010198 is 3.4% of average load 0.297089 LDB: TIME 19972.6 LOAD: AVG 0.297089 MAX 0.319777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19972.6 LOAD: AVG 0.297089 MAX 0.319777 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19972.6 LOAD: AVG 0.297089 MAX 0.313244 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19972.6 LDB: =============== DONE WITH MIGRATION ================ 19972.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43274000 60.5796 218.889 -387.106 218.889 318.752 135.033 -387.106 135.033 172.674 GPRESSURE: 43274000 -26.2882 285.907 -370.664 142.284 354.239 181.709 -478.751 269.698 252.943 PRESSAVG: 43274000 -38.849 -31.2316 41.2914 -31.2316 30.0149 -29.436 41.2914 -29.436 23.3081 GPRESSAVG: 43274000 -39.1315 -32.0861 40.3499 -30.8862 32.4572 -30.5203 41.9049 -29.8525 23.3901 TIMING: 43274000 CPU: 19970.9, 0.00841499/step Wall: 19970.9, 0.00841499/step, 15.722 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43274000 1841.1791 10264.3661 6804.0263 86.3039 -67904.3235 -540.0261 0.0000 0.0000 21927.3808 -27521.0935 309.8669 -49448.4743 -27339.4516 309.1577 184.0018 193.6313 310875.9514 4.8247 5.5719 PRESSURE: 43274500 660.606 -18.6339 23.6499 -18.6339 67.5309 122.701 23.6499 122.701 1180.62 GPRESSURE: 43274500 559.187 174.498 10.3537 -206.287 186.636 127.627 -56.9902 -67.8558 1255.8 PRESSAVG: 43274500 -74.2294 27.8175 16.3021 27.8175 25.3694 -24.5346 16.3021 -24.5346 -26.7319 GPRESSAVG: 43274500 -76.9272 26.5816 17.2524 27.6995 23.1483 -25.1464 16.6432 -25.2781 -25.5189 TIMING: 43274500 CPU: 19975, 0.00836887/step Wall: 19975, 0.00836887/step, 15.6347 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43274500 1812.9998 10334.1252 6842.3835 76.3552 -67592.4531 -651.1790 0.0000 0.0000 22014.3265 -27163.4418 311.0956 -49177.7683 -26984.6205 310.1889 636.2511 667.2084 310665.1349 -25.1973 -26.4326 WRITING COORDINATES TO DCD FILE AT STEP 43275000 WRITING COORDINATES TO RESTART FILE AT STEP 43275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43275000 -96.5282 -671.146 -97.1102 -671.146 144.561 58.5528 -97.1102 58.5528 238.66 GPRESSURE: 43275000 73.1582 -698.602 142.548 -454.048 169.876 149.314 -147.601 84.4038 148.23 PRESSAVG: 43275000 11.8295 7.6326 12.9875 7.6326 -3.28888 -30.1053 12.9875 -30.1053 24.4277 GPRESSAVG: 43275000 12.2821 8.4422 15.6381 9.07991 -4.41164 -31.2717 13.4744 -31.2596 23.9978 TIMING: 43275000 CPU: 19979.3, 0.00847737/step Wall: 19979.3, 0.00847737/step, 15.8362 hours remaining, 3845.140625 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: 43275000 1825.8352 10322.2332 6828.6078 92.9441 -67457.7935 -622.3140 0.0000 0.0000 21928.3452 -27082.1420 309.8805 -49010.4872 -26903.5213 310.3510 95.5645 130.4215 311672.0679 10.9894 10.6228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43275000 PRESSURE: 43275500 -823.656 -190.255 514.651 -190.255 -972.241 46.4121 514.651 46.4121 381.193 GPRESSURE: 43275500 -901.981 -157.237 421.198 -168.812 -732.071 144.922 337.19 112.011 303.561 PRESSAVG: 43275500 -3.44519 -8.86601 0.861856 -8.86601 -27.0879 -34.2183 0.861856 -34.2183 22.2685 GPRESSAVG: 43275500 -1.85667 -10.7607 -0.889876 -11.8093 -28.0839 -33.9548 0.479978 -36.4991 22.2188 TIMING: 43275500 CPU: 19983.5, 0.00846851/step Wall: 19983.5, 0.00846851/step, 15.8185 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43275500 1880.2864 10219.8336 6868.2686 77.3677 -67629.2499 -679.9989 0.0000 0.0000 21955.7673 -27307.7252 310.2680 -49263.4925 -27137.3683 310.3119 -471.5680 -443.4970 311667.0357 -2.7548 -2.5739 LDB: ============= START OF LOAD BALANCING ============== 19985.8 LDB: ============== END OF LOAD BALANCING =============== 19985.8 LDB: =============== DONE WITH MIGRATION ================ 19985.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19986.1 LDB: Largest compute 138 load 0.037799 is 12.7% of average load 0.296865 LDB: Average compute 0.010233 is 3.4% of average load 0.296865 LDB: TIME 19986.1 LOAD: AVG 0.296865 MAX 0.322273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19986.1 LOAD: AVG 0.296865 MAX 0.322273 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19986.1 LOAD: AVG 0.296865 MAX 0.312931 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19986.1 LDB: =============== DONE WITH MIGRATION ================ 19986.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43276000 -168.794 100.363 122.436 100.363 -747.603 -31.6956 122.436 -31.6956 -702.393 GPRESSURE: 43276000 -119.595 125.927 82.6227 123.303 -725.874 -72.2774 75.5732 118.669 -727.705 PRESSAVG: 43276000 49.147 -57.7964 -10.3257 -57.7964 -78.9314 -23.2173 -10.3257 -23.2173 1.78604 GPRESSAVG: 43276000 49.1914 -56.2859 -10.9323 -56.623 -78.5236 -23.5196 -9.82784 -23.6005 1.342 TIMING: 43276000 CPU: 19987.7, 0.00839817/step Wall: 19987.7, 0.00839816/step, 15.6859 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43276000 1880.6036 10343.0321 6839.2767 78.2995 -67747.6425 -735.5102 0.0000 0.0000 21835.0747 -27506.8662 308.5625 -49341.9408 -27338.3062 309.9634 -539.5970 -524.3917 310875.4351 -9.3328 -9.3301 PRESSURE: 43276500 318.702 40.8845 -121.733 40.8845 105.378 -264.673 -121.733 -264.673 268.667 GPRESSURE: 43276500 264.458 9.96709 -6.81194 -34.0719 192.152 -254.312 -165.17 -297.984 234.851 PRESSAVG: 43276500 70.184 -27.43 -42.9776 -27.43 -76.8601 -20.9668 -42.9776 -20.9668 -3.70664 GPRESSAVG: 43276500 69.7877 -24.236 -42.5675 -28.9746 -78.2034 -21.7225 -42.816 -20.4686 -3.09584 TIMING: 43276500 CPU: 19991.9, 0.00830537/step Wall: 19991.9, 0.00830537/step, 15.5114 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43276500 1859.6333 10304.7156 6818.2248 103.1517 -67728.5535 -674.7868 0.0000 0.0000 21944.3560 -27373.2590 310.1068 -49317.6150 -27204.4313 309.1974 230.9158 230.4872 309924.3678 -3.4609 -3.8372 PRESSURE: 43277000 -152.027 -268.753 -211.737 -268.753 251.799 -304.315 -211.737 -304.315 15.4989 GPRESSURE: 43277000 -105.577 -423.568 -111.126 -77.3679 198.167 -267.996 -142.234 -105.428 148.878 PRESSAVG: 43277000 48.9483 -10.0389 52.6188 -10.0389 16.8522 -70.4369 52.6188 -70.4369 9.40392 GPRESSAVG: 43277000 50.1224 -10.4617 52.0926 -7.74796 15.3569 -72.3558 53.1442 -67.9301 9.51725 TIMING: 43277000 CPU: 19996.1, 0.00838496/step Wall: 19996.1, 0.00838496/step, 15.6589 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43277000 1848.6502 10256.6156 6780.6152 78.7014 -67608.1750 -713.8850 0.0000 0.0000 21973.1736 -27384.3039 310.5140 -49357.4775 -27209.0796 310.2632 38.4237 80.4892 309849.0972 25.0681 24.9989 LDB: ============= START OF LOAD BALANCING ============== 19999.1 LDB: ============== END OF LOAD BALANCING =============== 19999.1 LDB: =============== DONE WITH MIGRATION ================ 19999.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19999.5 LDB: Largest compute 2937 load 0.037230 is 12.6% of average load 0.296235 LDB: Average compute 0.010170 is 3.4% of average load 0.296235 LDB: TIME 19999.5 LOAD: AVG 0.296235 MAX 0.317039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 19999.5 LOAD: AVG 0.296235 MAX 0.317039 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 19999.5 LOAD: AVG 0.296235 MAX 0.311858 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 19999.5 LDB: =============== DONE WITH MIGRATION ================ 19999.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43277500 497.906 103.011 -458.426 103.011 64.1988 -176.301 -458.426 -176.301 -23.1973 GPRESSURE: 43277500 512.766 138.928 -435.616 -9.02839 173.883 -143.903 -175.627 -172.1 -91.8215 PRESSAVG: 43277500 41.2766 -14.6447 88.6588 -14.6447 -41.0923 -39.7202 88.6588 -39.7202 15.3743 GPRESSAVG: 43277500 40.7251 -12.7395 88.3481 -16.5944 -42.0832 -38.0096 87.9775 -41.0615 15.5265 TIMING: 43277500 CPU: 20000.2, 0.00836495/step Wall: 20000.2, 0.00836495/step, 15.6204 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43277500 1827.3583 10311.6890 6854.3835 69.5886 -67683.3769 -589.2603 0.0000 0.0000 22072.2282 -27137.3896 311.9138 -49209.6178 -26964.0426 310.0200 179.6357 198.2759 311430.4825 5.1862 4.7228 PRESSURE: 43278000 245.871 393.23 72.8482 393.23 -288.235 -480.599 72.8482 -480.599 366.834 GPRESSURE: 43278000 362.177 170.751 73.1895 363.728 -284.471 -400.032 -23.7788 -377.204 259.934 PRESSAVG: 43278000 43.2318 -4.55188 -26.1679 -4.55188 -30.0754 -31.6711 -26.1679 -31.6711 -20.3243 GPRESSAVG: 43278000 41.0402 -6.02896 -24.928 -3.77798 -29.0833 -31.1902 -25.2407 -33.707 -20.4223 TIMING: 43278000 CPU: 20004.4, 0.00834071/step Wall: 20004.4, 0.00834071/step, 15.574 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43278000 1815.5415 10306.2623 6817.7901 86.9299 -67769.4282 -648.7589 0.0000 0.0000 21904.8455 -27486.8180 309.5484 -49391.6635 -27316.4314 309.5218 108.1566 112.5467 311281.9681 -2.3893 -2.8218 PRESSURE: 43278500 106.507 -378.08 80.3028 -378.08 -134.719 76.5324 80.3028 76.5324 -382.153 GPRESSURE: 43278500 1.03387 -225.953 188.732 -522.571 5.26952 109.052 82.5257 -67.6211 -439.606 PRESSAVG: 43278500 31.2406 -37.3558 42.8021 -37.3558 -45.2794 24.3113 42.8021 24.3113 5.57691 GPRESSAVG: 43278500 32.8319 -36.793 43.1492 -35.6831 -46.3602 24.1127 44.7046 22.8431 5.04929 TIMING: 43278500 CPU: 20008.6, 0.00834864/step Wall: 20008.6, 0.00834864/step, 15.5876 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43278500 1873.8702 10345.8345 6796.1549 80.8305 -67720.3859 -655.2372 0.0000 0.0000 21878.7897 -27400.1432 309.1802 -49278.9329 -27238.4975 308.8911 -136.7881 -144.4341 311638.4315 -2.8206 -2.8264 LDB: ============= START OF LOAD BALANCING ============== 20012.5 LDB: ============== END OF LOAD BALANCING =============== 20012.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20012.5 LDB: ============= START OF LOAD BALANCING ============== 20012.8 LDB: Largest compute 1360 load 0.037322 is 12.5% of average load 0.297787 LDB: Average compute 0.010174 is 3.4% of average load 0.297787 LDB: TIME 20012.8 LOAD: AVG 0.297787 MAX 0.323078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20012.8 LOAD: AVG 0.297787 MAX 0.323078 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20012.8 LOAD: AVG 0.297787 MAX 0.313632 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20012.9 LDB: =============== DONE WITH MIGRATION ================ 20012.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43279000 615.751 -141.181 186.749 -141.181 221.143 104.289 186.749 104.289 880.156 GPRESSURE: 43279000 621.183 -383.332 128.195 -65.932 288.651 -139.235 139.607 269.065 807.84 PRESSAVG: 43279000 28.3315 -62.1048 -64.3999 -62.1048 -3.91871 -5.95868 -64.3999 -5.95868 11.241 GPRESSAVG: 43279000 27.6241 -64.4603 -64.8035 -60.8768 -4.05208 -6.33177 -64.1929 -4.13017 11.7994 TIMING: 43279000 CPU: 20012.8, 0.00845232/step Wall: 20012.8, 0.00845232/step, 15.78 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43279000 1887.8807 10291.3985 6824.6055 94.6365 -67742.1989 -581.6429 0.0000 0.0000 22014.4080 -27210.9126 311.0967 -49225.3206 -27042.8989 309.9744 572.3499 572.5581 309385.3811 11.8846 11.7905 PRESSURE: 43279500 -269.098 -282.133 -226.829 -282.133 308.192 43.4278 -226.829 43.4278 569.603 GPRESSURE: 43279500 -129.545 -238.957 -149.965 -104.875 401.454 -182.926 -137.598 -30.0951 410.701 PRESSAVG: 43279500 59.2939 -31.6255 9.90901 -31.6255 -79.3791 30.5142 9.90901 30.5142 -20.2173 GPRESSAVG: 43279500 60.514 -31.5195 11.6853 -32.916 -80.5994 31.1152 9.67983 30.7706 -17.6185 TIMING: 43279500 CPU: 20017, 0.0084477/step Wall: 20017, 0.0084477/step, 15.7702 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43279500 1863.7981 10273.9206 6818.2668 75.3946 -67881.4310 -511.6828 0.0000 0.0000 22149.3669 -27212.3669 313.0039 -49361.7337 -27042.9851 310.8108 202.8990 227.5366 310118.8237 -13.4342 -12.5679 WRITING COORDINATES TO DCD FILE AT STEP 43280000 WRITING COORDINATES TO RESTART FILE AT STEP 43280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43280000 -182.362 -204.111 196.023 -204.111 -363.236 268.658 196.023 268.658 240.427 GPRESSURE: 43280000 -14.1576 -103.681 122.999 -158.844 -416.064 206.749 20.7334 257.36 178.409 PRESSAVG: 43280000 -30.8813 -54.3189 -6.91287 -54.3189 36.3065 -23.2008 -6.91287 -23.2008 -26.1519 GPRESSAVG: 43280000 -32.0877 -55.0728 -7.77473 -53.3224 35.6013 -24.679 -6.75899 -21.318 -25.1885 TIMING: 43280000 CPU: 20021.2, 0.00841304/step Wall: 20021.2, 0.00841304/step, 15.7043 hours remaining, 3845.140625 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: 43280000 1870.1610 10396.2899 6815.8448 84.5290 -67359.7975 -836.1185 0.0000 0.0000 21966.8492 -27062.2422 310.4246 -49029.0914 -26892.6511 311.6769 -101.7235 -83.9375 311860.1301 -6.9089 -7.2250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43280000 LDB: ============= START OF LOAD BALANCING ============== 20026 LDB: ============== END OF LOAD BALANCING =============== 20026 LDB: =============== DONE WITH MIGRATION ================ 20026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20026.3 LDB: Largest compute 3258 load 0.038476 is 13.0% of average load 0.296361 LDB: Average compute 0.010210 is 3.4% of average load 0.296361 LDB: TIME 20026.3 LOAD: AVG 0.296361 MAX 0.319409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20026.3 LOAD: AVG 0.296361 MAX 0.319409 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20026.3 LOAD: AVG 0.296361 MAX 0.31231 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20026.3 LDB: =============== DONE WITH MIGRATION ================ 20026.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43280500 368.903 -421.042 212.622 -421.042 216.578 331.035 212.622 331.035 -92.1284 GPRESSURE: 43280500 328.323 -550.284 253.622 -324.368 320.098 226.83 339.322 346.144 -147.32 PRESSAVG: 43280500 35.4937 15.2002 -11.7235 15.2002 -53.168 2.01924 -11.7235 2.01924 1.51419 GPRESSAVG: 43280500 35.0887 15.5526 -11.8963 13.8804 -50.845 2.93451 -10.9749 1.11416 -0.947128 TIMING: 43280500 CPU: 20025.4, 0.00839381/step Wall: 20025.4, 0.00839381/step, 15.6673 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43280500 1837.4377 10430.8155 6786.5263 74.1553 -67743.0136 -532.7644 0.0000 0.0000 21830.9198 -27315.9235 308.5038 -49146.8433 -27145.9849 310.5945 164.4512 167.0337 310366.1355 -5.3867 -5.5678 PRESSURE: 43281000 -257.637 260.005 354.838 260.005 564.566 -230.986 354.838 -230.986 -220.592 GPRESSURE: 43281000 -257.24 71.2288 266.045 290.5 586.203 -51.477 90.5935 -124.735 -230.005 PRESSAVG: 43281000 10.6741 31.5087 -66.5981 31.5087 -4.19479 5.51741 -66.5981 5.51741 -8.46486 GPRESSAVG: 43281000 10.6701 32.5147 -66.6864 32.1996 -4.35683 4.78966 -67.0112 4.06681 -8.80477 TIMING: 43281000 CPU: 20029.6, 0.00833814/step Wall: 20029.6, 0.00833814/step, 15.5622 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43281000 1860.5132 10393.8178 6876.0355 84.8029 -67943.5291 -568.7213 0.0000 0.0000 21913.4913 -27383.5896 309.6706 -49297.0809 -27212.2202 309.7867 28.7788 32.9863 309951.1314 -0.6619 -0.8305 PRESSURE: 43281500 179.003 96.6446 -441.86 96.6446 695.316 81.8551 -441.86 81.8551 48.0706 GPRESSURE: 43281500 196.771 -35.2067 -453.965 149.195 533.364 99.4251 -78.5847 30.1539 185.524 PRESSAVG: 43281500 12.6769 -14.8047 -12.6933 -14.8047 -35.7661 -6.20457 -12.6933 -6.20457 -14.0407 GPRESSAVG: 43281500 11.5003 -16.6845 -12.1955 -14.7969 -34.8259 -5.60501 -10.7472 -7.61769 -15.0608 TIMING: 43281500 CPU: 20033.8, 0.00835156/step Wall: 20033.8, 0.00835156/step, 15.5861 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43281500 1884.6808 10278.9007 6850.8384 76.7212 -67789.0259 -536.7854 0.0000 0.0000 22104.9983 -27129.6720 312.3769 -49234.6703 -26958.3053 311.4117 307.4632 305.2194 309885.8097 -12.3766 -12.7954 LDB: ============= START OF LOAD BALANCING ============== 20039.4 LDB: ============== END OF LOAD BALANCING =============== 20039.4 LDB: =============== DONE WITH MIGRATION ================ 20039.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20039.7 LDB: Largest compute 132 load 0.038923 is 13.1% of average load 0.296378 LDB: Average compute 0.010200 is 3.4% of average load 0.296378 LDB: TIME 20039.7 LOAD: AVG 0.296378 MAX 0.327715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20039.7 LOAD: AVG 0.296378 MAX 0.327715 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20039.7 LOAD: AVG 0.296378 MAX 0.312479 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20039.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20039.8 PRESSURE: 43282000 -612.603 -160.817 229.661 -160.817 -406.019 306.041 229.661 306.041 277.304 GPRESSURE: 43282000 -525.697 -190.146 227.426 -153.508 -402.383 207.136 256.474 462.573 245.48 PRESSAVG: 43282000 -22.0606 -28.3732 -32.8153 -28.3732 11.2547 46.5897 -32.8152 46.5897 34.7418 GPRESSAVG: 43282000 -22.4614 -27.113 -32.93 -27.5148 10.721 47.6577 -32.7537 46.2686 34.578 TIMING: 43282000 CPU: 20038, 0.00846662/step Wall: 20038, 0.00846662/step, 15.7997 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43282000 1910.9966 10423.6637 6794.1371 81.8091 -67495.4491 -710.6981 0.0000 0.0000 22017.9338 -26977.6066 311.1465 -48995.5405 -26804.1435 311.8388 -247.1057 -227.5335 311968.9605 7.9786 7.6125 PRESSURE: 43282500 342.154 8.43404 -347.496 8.43404 -53.9654 17.8656 -347.496 17.8656 47.8814 GPRESSURE: 43282500 291.308 -46.4192 -231.438 -3.53024 -88.6516 75.3205 -343.261 31.3915 200.131 PRESSAVG: 43282500 18.9641 26.0896 -7.95414 26.0896 5.4164 30.7825 -7.95414 30.7825 17.8086 GPRESSAVG: 43282500 18.6547 24.9004 -7.91509 27.2149 4.93228 31.2502 -5.59054 31.1987 15.8397 TIMING: 43282500 CPU: 20042.2, 0.00842249/step Wall: 20042.2, 0.00842249/step, 15.7161 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43282500 1853.8728 10300.1820 6886.5467 86.8109 -67518.3297 -668.9939 0.0000 0.0000 21837.3288 -27222.5823 308.5943 -49059.9111 -27063.1555 311.3338 112.0232 134.2623 310846.9455 14.0630 13.1422 PRESSURE: 43283000 141.453 125.503 222.208 125.503 -611.41 83.7787 222.208 83.7787 14.4054 GPRESSURE: 43283000 187.894 127.945 61.6048 275.316 -591.931 5.24222 126.684 39.886 -0.474499 PRESSAVG: 43283000 -7.5787 23.1644 -56.706 23.1644 -16.9348 80.5636 -56.706 80.5636 -38.6008 GPRESSAVG: 43283000 -7.91512 21.6741 -57.6839 22.3118 -16.7494 79.2903 -57.62 81.0813 -38.5788 TIMING: 43283000 CPU: 20046.4, 0.0083761/step Wall: 20046.4, 0.0083761/step, 15.6284 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43283000 1863.7490 10473.5498 6844.4476 87.1615 -67468.2696 -756.9402 0.0000 0.0000 21900.4899 -27055.8119 309.4869 -48956.3018 -26893.4159 310.3181 -151.8505 -134.8369 311562.9627 -21.0381 -21.0811 PRESSURE: 43283500 -201.501 116.915 40.9663 116.915 -307.156 -245.948 40.9663 -245.948 51.077 GPRESSURE: 43283500 -133.411 166.157 216.841 -4.29083 -345.027 -258.309 -61.5466 -383.542 93.7999 PRESSAVG: 43283500 37.2655 7.38446 -135.713 7.38446 -44.6394 36.2203 -135.713 36.2203 2.24432 GPRESSAVG: 43283500 38.1052 8.80614 -134.309 8.94911 -44.0418 36.2908 -136.489 35.2137 1.47241 TIMING: 43283500 CPU: 20050.6, 0.008366/step Wall: 20050.6, 0.008366/step, 15.6084 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43283500 1910.8872 10289.6582 6875.3641 82.3224 -67821.7353 -533.8782 0.0000 0.0000 21968.9194 -27228.4622 310.4539 -49197.3816 -27066.3800 310.2502 -152.5264 -128.2128 310624.7131 -1.7098 -1.4881 LDB: ============= START OF LOAD BALANCING ============== 20052.8 LDB: ============== END OF LOAD BALANCING =============== 20052.8 LDB: =============== DONE WITH MIGRATION ================ 20052.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20053.2 LDB: Largest compute 144 load 0.037819 is 12.7% of average load 0.296677 LDB: Average compute 0.010201 is 3.4% of average load 0.296677 LDB: TIME 20053.2 LOAD: AVG 0.296677 MAX 0.317789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20053.2 LOAD: AVG 0.296677 MAX 0.317789 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20053.2 LOAD: AVG 0.296677 MAX 0.312885 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20053.2 LDB: =============== DONE WITH MIGRATION ================ 20053.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43284000 422.248 276.359 168.635 276.359 85.7986 -169.743 168.635 -169.743 271.287 GPRESSURE: 43284000 465.698 278.315 249.453 322.224 4.2156 -191.352 227.626 -85.9306 364.851 PRESSAVG: 43284000 -14.0268 -5.37636 -23.7501 -5.37636 19.3743 30.3551 -23.7501 30.3551 -16.4286 GPRESSAVG: 43284000 -12.5758 -4.25171 -24.0643 -5.93533 19.9979 29.6983 -19.6815 28.9201 -16.2959 TIMING: 43284000 CPU: 20054.8, 0.00842129/step Wall: 20054.8, 0.00842129/step, 15.7104 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43284000 1848.0967 10260.3893 6898.8447 81.9906 -67577.6942 -628.4789 0.0000 0.0000 21888.4285 -27228.4232 309.3164 -49116.8518 -27058.1604 309.9170 259.7779 278.2548 311379.4693 -3.6937 -2.9579 PRESSURE: 43284500 133.775 25.058 27.7861 25.058 -422.668 236.157 27.7861 236.157 378.916 GPRESSURE: 43284500 39.7909 -67.4564 -27.0739 -101.349 -320.338 290.464 64.8994 55.7036 375.691 PRESSAVG: 43284500 56.7019 -41.6365 -95.201 -41.6365 -46.1128 52.9147 -95.201 52.9147 -19.273 GPRESSAVG: 43284500 54.6547 -45.6777 -93.96 -40.9211 -46.0723 52.493 -95.9252 53.8534 -18.5011 TIMING: 43284500 CPU: 20059, 0.00837422/step Wall: 20059, 0.00837423/step, 15.6214 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43284500 1808.9749 10337.2066 6868.7482 81.6711 -67830.5185 -579.6081 0.0000 0.0000 21823.3113 -27490.2145 308.3962 -49313.5257 -27304.3156 309.3980 30.0080 31.7147 311219.4045 -2.8946 -3.3062 WRITING COORDINATES TO DCD FILE AT STEP 43285000 WRITING COORDINATES TO RESTART FILE AT STEP 43285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43285000 -327.994 -393.044 -407.013 -393.044 -624.651 -160.785 -407.013 -160.785 -600.14 GPRESSURE: 43285000 -270.871 -250.138 -439.948 -183.75 -639.644 -201.041 -367.961 -127.275 -523.435 PRESSAVG: 43285000 78.0612 31.2288 -67.5915 31.2288 -59.1134 -13.8862 -67.5915 -13.8862 10.9761 GPRESSAVG: 43285000 79.3866 31.546 -68.2164 30.8725 -57.9166 -14.606 -67.9655 -11.9955 9.95699 TIMING: 43285000 CPU: 20063.2, 0.00841477/step Wall: 20063.2, 0.00841477/step, 15.6959 hours remaining, 3845.140625 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: 43285000 1898.4897 10305.9180 6839.9111 90.6802 -67844.7043 -650.5893 0.0000 0.0000 21933.7999 -27426.4946 309.9576 -49360.2946 -27252.5542 309.7239 -517.5951 -477.9835 311443.5446 9.9746 10.4757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43285000 LDB: ============= START OF LOAD BALANCING ============== 20066.3 LDB: ============== END OF LOAD BALANCING =============== 20066.3 LDB: =============== DONE WITH MIGRATION ================ 20066.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20066.6 LDB: Largest compute 1466 load 0.038605 is 13.0% of average load 0.296131 LDB: Average compute 0.010184 is 3.4% of average load 0.296131 LDB: TIME 20066.6 LOAD: AVG 0.296131 MAX 0.322802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20066.6 LOAD: AVG 0.296131 MAX 0.322802 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20066.6 LOAD: AVG 0.296131 MAX 0.312297 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20066.6 LDB: =============== DONE WITH MIGRATION ================ 20066.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43285500 932.549 274.202 274.076 274.202 661.913 -365.043 274.076 -365.043 435.724 GPRESSURE: 43285500 979.812 182.366 80.4586 56.8932 578.946 -437.687 255.077 -347.175 455.046 PRESSAVG: 43285500 41.902 -2.56712 -60.6627 -2.56712 -61.2996 -5.4034 -60.6627 -5.4034 24.5492 GPRESSAVG: 43285500 42.0154 -2.24416 -60.097 -2.4418 -62.7377 -3.20941 -58.7214 -6.47041 25.2818 TIMING: 43285500 CPU: 20067.4, 0.00840055/step Wall: 20067.4, 0.00840055/step, 15.6682 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43285500 1847.6033 10297.3743 6831.5498 79.0820 -67820.8621 -485.5317 0.0000 0.0000 21901.4189 -27349.3655 309.5000 -49250.7843 -27175.1129 309.0117 676.7286 671.2682 310360.4431 1.7172 1.5198 PRESSURE: 43286000 -87.2572 87.9431 158.888 87.9431 292.633 -175.133 158.888 -175.133 464.472 GPRESSURE: 43286000 -30.6801 -6.30046 112.548 103.208 163.101 -85.9094 234.209 -100.846 536.184 PRESSAVG: 43286000 -16.6955 -26.5266 -32.5097 -26.5266 -35.5816 -26.1469 -32.5097 -26.1469 46.5865 GPRESSAVG: 43286000 -15.9952 -26.9836 -31.4785 -25.2701 -34.2548 -24.7661 -33.0907 -26.1756 48.3735 TIMING: 43286000 CPU: 20071.6, 0.00838019/step Wall: 20071.6, 0.00838019/step, 15.6291 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43286000 1922.3907 10283.0863 6867.7421 74.2991 -67926.1634 -492.7431 0.0000 0.0000 21968.5645 -27302.8238 310.4489 -49271.3882 -27132.3202 309.9002 223.2826 222.8681 310928.2424 -1.8969 -0.6255 PRESSURE: 43286500 361.178 -223.775 128.664 -223.775 -72.1733 628.177 128.664 628.177 -353.817 GPRESSURE: 43286500 223.753 -187.188 30.7986 -314.516 125.974 685.556 94.722 367.859 -334.044 PRESSAVG: 43286500 26.8583 -16.7018 6.30377 -16.7018 -10.4988 13.9799 6.30377 13.9799 55.4753 GPRESSAVG: 43286500 26.4966 -16.9631 7.51469 -19.3709 -8.89539 12.3763 3.42453 13.0025 55.3957 TIMING: 43286500 CPU: 20075.8, 0.00839549/step Wall: 20075.8, 0.00839549/step, 15.6564 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43286500 1906.4103 10379.7857 6805.3707 83.9751 -67545.9740 -648.6889 0.0000 0.0000 21945.5776 -27073.5435 310.1240 -49019.1210 -26914.9826 310.7792 -21.6042 5.2274 310710.4196 23.9450 24.3323 LDB: ============= START OF LOAD BALANCING ============== 20079.7 LDB: ============== END OF LOAD BALANCING =============== 20079.7 LDB: =============== DONE WITH MIGRATION ================ 20079.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20080.1 LDB: Largest compute 3186 load 0.036601 is 12.3% of average load 0.296743 LDB: Average compute 0.010171 is 3.4% of average load 0.296743 LDB: TIME 20080.1 LOAD: AVG 0.296743 MAX 0.319972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20080.1 LOAD: AVG 0.296743 MAX 0.319972 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20080.1 LOAD: AVG 0.296743 MAX 0.312913 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20080.1 LDB: =============== DONE WITH MIGRATION ================ 20080.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43287000 705.753 -124.723 -22.6167 -124.723 -469.145 -262.013 -22.6167 -262.013 -166.111 GPRESSURE: 43287000 616.471 -192.356 -147.874 -85.5184 -339.125 -259.295 -167.053 -145.846 -174.29 PRESSAVG: 43287000 56.6521 -30.6959 11.7493 -30.6959 21.618 -6.79416 11.7493 -6.79416 3.43203 GPRESSAVG: 43287000 54.2001 -30.2503 10.6176 -30.5773 20.1933 -7.05819 12.1315 -7.52869 1.78054 TIMING: 43287000 CPU: 20080, 0.0084311/step Wall: 20080, 0.0084311/step, 15.7217 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43287000 1861.9393 10463.5266 6818.5605 98.3822 -67976.4364 -483.9059 0.0000 0.0000 22000.0653 -27217.8683 310.8940 -49217.9336 -27051.5385 310.3614 23.4989 34.3519 312051.5383 27.2340 25.3913 PRESSURE: 43287500 277.202 204.292 -16.9707 204.292 -11.6845 32.7798 -16.9707 32.7798 77.6022 GPRESSURE: 43287500 388.161 107.563 48.8953 -15.9304 -183.257 57.1639 -159.128 110.088 160.897 PRESSAVG: 43287500 95.4562 18.9449 7.40032 18.9449 -80.8747 10.1837 7.40032 10.1837 -19.5147 GPRESSAVG: 43287500 96.3514 18.9099 10.0263 17.9446 -83.0833 10.9853 5.82457 8.85278 -18.5499 TIMING: 43287500 CPU: 20084.2, 0.00842407/step Wall: 20084.2, 0.00842407/step, 15.7074 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43287500 1841.5312 10424.1980 6845.6910 88.4505 -67897.9224 -450.8864 0.0000 0.0000 22028.7614 -27120.1766 311.2996 -49148.9381 -26947.2409 310.4181 114.3731 121.9333 311591.9697 -1.6444 -1.7606 PRESSURE: 43288000 -847.195 262.18 126.026 262.18 -85.5501 91.9723 126.026 91.9723 -617.845 GPRESSURE: 43288000 -761.059 191.993 214.159 445.577 -143.472 24.2894 208.78 119.416 -630.431 PRESSAVG: 43288000 19.84 7.60865 -96.9855 7.60865 34.8901 20.0322 -96.9855 20.0322 -48.8937 GPRESSAVG: 43288000 18.0169 8.81553 -98.6766 5.05963 36.9234 19.1446 -94.4049 20.6599 -49.9558 TIMING: 43288000 CPU: 20088.4, 0.00838049/step Wall: 20088.4, 0.00838049/step, 15.625 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43288000 1837.8184 10413.1367 6866.6488 85.4036 -67995.6254 -535.2716 0.0000 0.0000 22006.5473 -27321.3422 310.9856 -49327.8895 -27152.4898 310.3440 -516.8632 -511.6539 311225.3284 1.9455 1.6615 LDB: ============= START OF LOAD BALANCING ============== 20093.2 LDB: ============== END OF LOAD BALANCING =============== 20093.2 LDB: =============== DONE WITH MIGRATION ================ 20093.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20093.5 LDB: Largest compute 140 load 0.036376 is 12.2% of average load 0.297527 LDB: Average compute 0.010228 is 3.4% of average load 0.297527 LDB: TIME 20093.5 LOAD: AVG 0.297527 MAX 0.319119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20093.5 LOAD: AVG 0.297527 MAX 0.319119 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20093.5 LOAD: AVG 0.297527 MAX 0.313454 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20093.5 LDB: =============== DONE WITH MIGRATION ================ 20093.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43288500 170.796 173.132 122.324 173.132 -47.4164 -146.987 122.324 -146.987 204.222 GPRESSURE: 43288500 118.367 -12.5712 116.55 46.9933 16.5843 -240.015 281.619 -209.024 200.806 PRESSAVG: 43288500 -72.434 -49.7097 -32.5795 -49.7097 37.5355 31.2128 -32.5795 31.2128 1.98689 GPRESSAVG: 43288500 -71.2885 -50.465 -31.7799 -48.6063 37.1956 31.7287 -33.3274 32.4597 4.25498 TIMING: 43288500 CPU: 20092.7, 0.00846869/step Wall: 20092.7, 0.00846869/step, 15.7882 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43288500 1888.0080 10349.0725 6803.9951 75.0199 -67810.6081 -594.6793 0.0000 0.0000 21769.3319 -27519.8600 307.6334 -49289.1919 -27352.3880 309.6742 109.2005 111.9193 311045.4078 -10.9705 -9.9460 PRESSURE: 43289000 -254.712 -43.4906 -412.65 -43.4906 -169.497 -53.3451 -412.65 -53.3451 207.017 GPRESSURE: 43289000 -91.943 -125.215 -339.651 -143.508 -218.607 9.90546 -272.505 14.6657 221.724 PRESSAVG: 43289000 48.451 -52.3874 52.9877 -52.3874 -43.5696 -16.5644 52.9877 -16.5644 2.71968 GPRESSAVG: 43289000 49.2907 -52.9533 54.0725 -51.6283 -44.9952 -16.8136 53.4412 -18.6777 3.10179 TIMING: 43289000 CPU: 20096.9, 0.0084092/step Wall: 20096.9, 0.0084092/step, 15.6761 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43289000 1799.3560 10307.3273 6816.6823 83.5676 -67918.4200 -502.5896 0.0000 0.0000 22001.0794 -27412.9970 310.9084 -49414.0764 -27237.2452 308.4211 -72.3971 -29.6085 310849.6590 2.5337 2.4658 PRESSURE: 43289500 545.979 151.066 -92.5333 151.066 231.652 -155.945 -92.5333 -155.945 276.694 GPRESSURE: 43289500 541.766 -229.184 24.4006 90.7662 213.277 -205.412 -178.77 -101.797 346.029 PRESSAVG: 43289500 37.9531 -75.2752 20.971 -75.2752 25.3126 -5.04294 20.971 -5.04294 -34.5633 GPRESSAVG: 43289500 35.2769 -75.4019 22.3895 -75.1974 25.7839 -2.01242 20.3658 -6.8504 -33.4578 TIMING: 43289500 CPU: 20101, 0.00837807/step Wall: 20101, 0.00837807/step, 15.617 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43289500 1834.5686 10484.7155 6843.6256 97.4981 -68042.7051 -531.6434 0.0000 0.0000 21933.3854 -27380.5552 309.9517 -49313.9406 -27210.4013 309.4652 351.4414 367.0241 309792.1285 9.5675 9.2010 LDB: ============= START OF LOAD BALANCING ============== 20106.7 LDB: ============== END OF LOAD BALANCING =============== 20106.7 LDB: =============== DONE WITH MIGRATION ================ 20106.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20107 LDB: Largest compute 1602 load 0.037756 is 12.7% of average load 0.296982 LDB: Average compute 0.010203 is 3.4% of average load 0.296982 LDB: TIME 20107 LOAD: AVG 0.296982 MAX 0.322649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20107 LOAD: AVG 0.296982 MAX 0.322649 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20107 LOAD: AVG 0.296982 MAX 0.312568 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20107 LDB: =============== DONE WITH MIGRATION ================ 20107 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43290000 WRITING COORDINATES TO RESTART FILE AT STEP 43290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43290000 -786.159 -151.899 578.1 -151.899 18.6347 477.587 578.1 477.587 -362.388 GPRESSURE: 43290000 -653.607 -166.854 596.422 -228.739 -12.2004 570.139 441.707 375.714 -385.162 PRESSAVG: 43290000 -18.5784 -81.0386 60.9369 -81.0386 30.1184 13.7524 60.9369 13.7524 6.2766 GPRESSAVG: 43290000 -18.4507 -81.5144 61.1589 -78.324 30.7026 12.8451 59.3749 13.3294 4.89952 TIMING: 43290000 CPU: 20105.3, 0.00849159/step Wall: 20105.3, 0.00849159/step, 15.8274 hours remaining, 3845.140625 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: 43290000 1918.1029 10298.2029 6845.8429 73.2527 -67567.0605 -760.3055 0.0000 0.0000 21756.2579 -27435.7067 307.4487 -49191.9646 -27272.8605 310.3209 -376.6378 -350.3231 311891.4273 5.9389 5.7171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43290000 PRESSURE: 43290500 -190.997 335.274 -573.99 335.274 -168.557 -216.437 -573.99 -216.437 -356.602 GPRESSURE: 43290500 -194.253 163.328 -377.787 222.172 -89.4185 -158.159 -467.561 -186.358 -336.006 PRESSAVG: 43290500 15.3399 -36.344 50.5647 -36.344 -34.7078 13.9802 50.5647 13.9802 -45.1872 GPRESSAVG: 43290500 15.3674 -36.4134 50.9759 -37.199 -36.1487 13.115 50.8068 12.8397 -46.4424 TIMING: 43290500 CPU: 20109.5, 0.00846993/step Wall: 20109.5, 0.00846993/step, 15.7858 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43290500 1925.7859 10324.3005 6834.7813 89.7591 -68006.4331 -540.4246 0.0000 0.0000 21628.6827 -27743.5483 305.6458 -49372.2310 -27577.5036 307.9651 -238.7186 -206.5591 310425.4579 -21.5184 -22.4079 PRESSURE: 43291000 263.86 142.644 -306.617 142.644 -377.084 -493.542 -306.617 -493.542 163.285 GPRESSURE: 43291000 190.776 -95.2975 -202.231 163.382 -253.98 -539.79 -337.085 -322.921 170.424 PRESSAVG: 43291000 -57.4585 -34.6624 -37.3135 -34.6624 51.7281 -2.56872 -37.3135 -2.56872 31.5247 GPRESSAVG: 43291000 -56.8476 -34.1717 -34.8616 -34.3106 51.575 -1.01478 -40.0831 -3.05976 33.7723 TIMING: 43291000 CPU: 20113.8, 0.00845695/step Wall: 20113.8, 0.00845695/step, 15.7605 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43291000 1880.6859 10306.9208 6799.9770 82.3798 -68004.8830 -604.7131 0.0000 0.0000 22002.3052 -27537.3273 310.9257 -49539.6324 -27368.2363 307.8398 16.6870 35.7399 309346.4345 8.5981 9.4999 PRESSURE: 43291500 60.6259 -170.175 -274.138 -170.175 -248.467 212.06 -274.138 212.06 -431.247 GPRESSURE: 43291500 -92.7729 -321.24 -326.889 -178.914 -140.408 106.013 -38.2075 338.971 -370.819 PRESSAVG: 43291500 -9.43392 -30.8603 1.92346 -30.8603 57.1347 -23.6034 1.92346 -23.6034 21.069 GPRESSAVG: 43291500 -10.1057 -30.1181 2.05408 -31.6134 55.8888 -24.1716 3.50496 -23.377 21.0927 TIMING: 43291500 CPU: 20118, 0.00845759/step Wall: 20118, 0.00845759/step, 15.7605 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43291500 1877.8689 10337.7915 6870.6564 88.9621 -67621.8207 -968.4532 0.0000 0.0000 21873.2354 -27541.7596 309.1017 -49414.9949 -27369.8837 309.6097 -206.3627 -201.3333 308814.5550 22.9233 22.2919 LDB: ============= START OF LOAD BALANCING ============== 20120.2 LDB: ============== END OF LOAD BALANCING =============== 20120.2 LDB: =============== DONE WITH MIGRATION ================ 20120.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20120.6 LDB: Largest compute 3186 load 0.038787 is 13.0% of average load 0.298623 LDB: Average compute 0.010276 is 3.4% of average load 0.298623 LDB: TIME 20120.6 LOAD: AVG 0.298623 MAX 0.319267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20120.6 LOAD: AVG 0.298623 MAX 0.319267 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20120.6 LOAD: AVG 0.298623 MAX 0.313846 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20120.6 LDB: =============== DONE WITH MIGRATION ================ 20120.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43292000 -36.7101 -3.19819 84.9918 -3.19819 156.642 301.296 84.9918 301.296 -271.043 GPRESSURE: 43292000 39.6826 159.838 214.634 111.363 150.982 183.36 53.8948 169.933 -242.629 PRESSAVG: 43292000 35.3297 -27.1271 11.0181 -27.1271 -20.6987 -13.9517 11.0181 -13.9517 -13.6436 GPRESSAVG: 43292000 33.1636 -29.9087 13.2764 -25.6796 -21.8082 -14.8084 10.8449 -14.2004 -13.431 TIMING: 43292000 CPU: 20122.2, 0.00844502/step Wall: 20122.2, 0.00844502/step, 15.7359 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43292000 1855.8238 10334.8866 6848.2645 74.9885 -67619.1536 -812.6855 0.0000 0.0000 21889.9664 -27427.9094 309.3382 -49317.8757 -27257.8758 309.4187 -50.3705 -17.3215 310476.9560 0.3291 -0.6919 PRESSURE: 43292500 433.818 385.667 9.56461 385.667 -1.81571 -515.772 9.56461 -515.772 -288.784 GPRESSURE: 43292500 409.413 487.611 -102.623 365.825 -42.3421 -459.122 22.8502 -438.169 -179.259 PRESSAVG: 43292500 -1.83564 -1.18559 49.1619 -1.18559 2.06267 -62.318 49.1619 -62.318 -7.38145 GPRESSAVG: 43292500 -3.71497 -0.00267914 51.7159 -2.00564 2.51919 -62.5577 49.5309 -63.1272 -7.17899 TIMING: 43292500 CPU: 20126.4, 0.00835902/step Wall: 20126.4, 0.00835902/step, 15.5745 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43292500 1915.9907 10409.8707 6768.7633 99.5650 -67628.0451 -618.7411 0.0000 0.0000 21673.2295 -27379.3671 306.2753 -49052.5966 -27205.6284 310.2489 47.7395 62.6038 311238.2969 -2.3848 -2.7916 PRESSURE: 43293000 -493.584 123.729 10.2174 123.729 -58.6186 389.109 10.2174 389.109 -366.207 GPRESSURE: 43293000 -442.547 -85.2162 192.25 45.7717 -58.9992 184.577 -15.2746 284.158 -357.554 PRESSAVG: 43293000 74.4176 -13.1302 -8.33767 -13.1302 -62.1606 3.10857 -8.33767 3.10857 1.25183 GPRESSAVG: 43293000 74.6901 -15.0424 -8.60058 -12.8182 -63.7218 3.79364 -7.99406 3.97032 1.8564 TIMING: 43293000 CPU: 20130.6, 0.00836943/step Wall: 20130.6, 0.00836943/step, 15.5927 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43293000 1976.0740 10446.5920 6825.9445 78.9739 -67664.2243 -665.9303 0.0000 0.0000 22131.9607 -26870.6094 312.7579 -49002.5701 -26701.5414 311.1444 -306.1365 -286.3668 311246.1507 4.5029 4.2749 LDB: ============= START OF LOAD BALANCING ============== 20133.6 LDB: ============== END OF LOAD BALANCING =============== 20133.6 LDB: =============== DONE WITH MIGRATION ================ 20133.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20134 LDB: Largest compute 2951 load 0.038961 is 13.1% of average load 0.296282 LDB: Average compute 0.010204 is 3.4% of average load 0.296282 LDB: TIME 20134 LOAD: AVG 0.296282 MAX 0.321343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20134 LOAD: AVG 0.296282 MAX 0.321343 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20134 LOAD: AVG 0.296282 MAX 0.31249 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20134 LDB: =============== DONE WITH MIGRATION ================ 20134 Info: useSync: 1 useProxySync: 0 PRESSURE: 43293500 6.20815 -304.753 171.519 -304.753 194.143 -406.324 171.519 -406.324 421.004 GPRESSURE: 43293500 -92.2326 -349.173 -28.0976 -351.328 320.392 -295.501 140.916 -414.887 477.592 PRESSAVG: 43293500 14.5332 -1.92343 27.6412 -1.92343 -22.4181 -17.3075 27.6412 -17.3075 -17.2236 GPRESSAVG: 43293500 12.5297 0.404308 27.3884 -5.19214 -23.1382 -18.431 28.9094 -15.7848 -14.8932 TIMING: 43293500 CPU: 20134.8, 0.0084608/step Wall: 20134.8, 0.0084608/step, 15.7618 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43293500 1882.3765 10340.1577 6832.9872 88.5594 -67637.6420 -537.4281 0.0000 0.0000 22008.7417 -27022.2475 311.0166 -49030.9892 -26850.3992 311.4849 207.1184 235.2503 310581.4856 -8.3695 -8.5005 PRESSURE: 43294000 -272.716 236.19 -8.5847 236.19 -545.056 311.034 -8.5847 311.034 -46.815 GPRESSURE: 43294000 -133.872 37.1149 82.7516 69.2232 -755.989 216.014 113.124 474.326 94.6603 PRESSAVG: 43294000 -6.25869 -5.05949 -13.7632 -5.05949 37.1183 32.418 -13.7632 32.418 19.3154 GPRESSAVG: 43294000 -4.36488 -5.7479 -11.8845 -0.0296347 33.5754 33.8592 -14.8079 33.8425 17.901 TIMING: 43294000 CPU: 20139, 0.00840157/step Wall: 20139, 0.00840157/step, 15.6503 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43294000 1810.5660 10391.7911 6820.7428 82.7613 -67532.0908 -667.8899 0.0000 0.0000 22073.0597 -27021.0597 311.9256 -49094.1195 -26846.8155 311.4171 -288.1955 -265.0671 310760.6964 16.7250 15.7038 PRESSURE: 43294500 -555.91 54.5603 96.9949 54.5603 358.689 -86.9282 96.9949 -86.9282 -170.615 GPRESSURE: 43294500 -613.627 138.34 72.1438 147.121 162.357 -55.789 155.263 27.2863 82.1544 PRESSAVG: 43294500 -62.6823 -38.2859 4.9837 -38.2859 44.9213 7.37418 4.9837 7.37418 5.9723 GPRESSAVG: 43294500 -61.1121 -38.762 2.14119 -37.4056 46.1529 6.17992 5.85115 6.93463 5.77374 TIMING: 43294500 CPU: 20143.2, 0.00834932/step Wall: 20143.2, 0.00834932/step, 15.5518 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43294500 1825.8180 10298.7586 6821.8352 86.5343 -67605.7640 -717.1353 0.0000 0.0000 21851.3016 -27438.6516 308.7918 -49289.9532 -27265.4104 309.6451 -122.6120 -123.0385 311430.5911 -3.9296 -3.0618 LDB: ============= START OF LOAD BALANCING ============== 20147.1 LDB: ============== END OF LOAD BALANCING =============== 20147.1 LDB: =============== DONE WITH MIGRATION ================ 20147.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20147.4 LDB: Largest compute 132 load 0.038380 is 12.9% of average load 0.297454 LDB: Average compute 0.010217 is 3.4% of average load 0.297454 LDB: TIME 20147.4 LOAD: AVG 0.297454 MAX 0.324126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20147.4 LOAD: AVG 0.297454 MAX 0.324126 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20147.4 LOAD: AVG 0.297454 MAX 0.313614 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20147.5 LDB: =============== DONE WITH MIGRATION ================ 20147.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43295000 WRITING COORDINATES TO RESTART FILE AT STEP 43295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43295000 -299.128 -240.364 33.6031 -240.364 -142.041 76.23 33.6031 76.23 218.784 GPRESSURE: 43295000 -241.525 -37.3253 -55.7182 -193.28 -157.877 22.317 -97.6475 -26.5295 169.465 PRESSAVG: 43295000 25.2906 -19.6074 46.6722 -19.6074 -33.6267 -2.90192 46.6722 -2.90192 0.678349 GPRESSAVG: 43295000 24.0932 -19.0722 48.421 -20.6414 -33.1648 -2.66096 46.7897 -1.10285 -0.698009 TIMING: 43295000 CPU: 20147.4, 0.0084884/step Wall: 20147.4, 0.0084884/step, 15.8096 hours remaining, 3845.140625 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: 43295000 1832.1921 10193.6241 6844.3818 78.0779 -67834.8890 -639.6657 0.0000 0.0000 21965.6869 -27560.5918 310.4082 -49526.2787 -27393.1569 308.5922 -74.1284 -76.6458 311582.7286 -2.5526 -3.2566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43295000 PRESSURE: 43295500 -631.094 -90.6129 -154.865 -90.6129 -123.348 48.9913 -154.865 48.9913 -126.123 GPRESSURE: 43295500 -462.384 137.177 -323.132 -77.9328 -137.156 -65.8421 -215.198 125.398 -244.814 PRESSAVG: 43295500 -61.2073 -72.534 -14.9401 -72.534 20.6116 -20.1569 -14.9401 -20.1569 -15.5755 GPRESSAVG: 43295500 -61.5923 -70.6426 -15.6053 -75.1086 20.0877 -20.1596 -12.5655 -21.1467 -15.7896 TIMING: 43295500 CPU: 20151.7, 0.0085204/step Wall: 20151.7, 0.0085204/step, 15.8681 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43295500 1891.9866 10312.4460 6842.3560 76.1226 -67965.9438 -565.2417 0.0000 0.0000 22082.3753 -27325.8991 312.0572 -49408.2744 -27158.1128 309.6503 -293.5218 -281.4513 311534.8145 -18.7238 -19.0981 PRESSURE: 43296000 -379.914 -200.006 -51.8097 -200.006 -488.855 19.229 -51.8097 19.229 73.7825 GPRESSURE: 43296000 -224.884 -138.465 -245.411 -216.481 -404.895 67.5656 88.9915 -228.409 -92.3712 PRESSAVG: 43296000 9.54064 0.663552 7.61141 0.663552 13.7593 41.9304 7.61141 41.9304 -11.5387 GPRESSAVG: 43296000 7.99087 0.20547 9.4209 -1.71313 14.7468 41.3509 7.95382 41.782 -11.819 TIMING: 43296000 CPU: 20155.9, 0.00847382/step Wall: 20155.9, 0.00847382/step, 15.7801 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43296000 1882.9000 10365.8080 6872.5469 94.9308 -68261.6654 -426.2470 0.0000 0.0000 21876.9958 -27594.7310 309.1549 -49471.7267 -27432.7024 309.3525 -264.9955 -240.7168 310787.0589 3.9204 3.6395 LDB: ============= START OF LOAD BALANCING ============== 20160.7 LDB: ============== END OF LOAD BALANCING =============== 20160.7 LDB: =============== DONE WITH MIGRATION ================ 20160.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20161 LDB: Largest compute 2942 load 0.039340 is 13.2% of average load 0.298326 LDB: Average compute 0.010223 is 3.4% of average load 0.298326 LDB: TIME 20161 LOAD: AVG 0.298326 MAX 0.319952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20161 LOAD: AVG 0.298326 MAX 0.319952 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20161 LOAD: AVG 0.298326 MAX 0.314621 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20161 LDB: =============== DONE WITH MIGRATION ================ 20161 Info: useSync: 1 useProxySync: 0 PRESSURE: 43296500 -488.437 5.07583 -309.663 5.07583 -201.659 -17.6803 -309.663 -17.6803 -580.368 GPRESSURE: 43296500 -400.134 -19.7144 -230.843 -56.4086 -167.053 50.3872 -75.7154 116.893 -649.847 PRESSAVG: 43296500 -13.0509 -37.9308 50.7374 -37.9308 47.2903 -32.586 50.7374 -32.586 -5.46336 GPRESSAVG: 43296500 -14.6291 -38.7911 48.9409 -37.59 46.5531 -32.5339 51.331 -29.9609 -4.05243 TIMING: 43296500 CPU: 20160.2, 0.00847162/step Wall: 20160.2, 0.00847162/step, 15.7749 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43296500 1903.0231 10401.9587 6869.1986 73.0034 -67922.5328 -751.6337 0.0000 0.0000 21963.7504 -27463.2323 310.3808 -49426.9826 -27282.8161 309.1922 -423.4883 -405.6782 309989.2501 9.5920 9.2905 PRESSURE: 43297000 45.3551 369.468 158.485 369.468 -243.094 -4.76923 158.485 -4.76923 65.0476 GPRESSURE: 43297000 -29.4808 246.836 184.969 247.45 -62.2518 -48.3434 63.0133 86.8319 43.1838 PRESSAVG: 43297000 -2.43573 -83.4033 12.7982 -83.4033 27.0617 16.0503 12.7982 16.0503 33.317 GPRESSAVG: 43297000 -1.46159 -84.2402 12.6313 -85.0084 26.0279 15.261 12.5318 17.0311 31.7888 TIMING: 43297000 CPU: 20164.4, 0.00840591/step Wall: 20164.4, 0.00840591/step, 15.6513 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43297000 1820.4777 10343.3902 6886.2078 81.8004 -67670.7720 -526.5727 0.0000 0.0000 21910.8523 -27154.6163 309.6333 -49065.4686 -26981.0153 310.1320 -44.2303 -16.1829 311174.6714 19.3143 18.7850 PRESSURE: 43297500 -319.112 -195.821 -86.5291 -195.821 -544.397 -301.744 -86.5291 -301.744 247.414 GPRESSURE: 43297500 -355.394 -307.03 -144.666 -202.003 -425.823 -318.129 -64.7115 -269.573 166.172 PRESSAVG: 43297500 -12.2034 22.6272 -67.8489 22.6272 -13.3265 -11.8893 -67.8489 -11.8893 -4.54127 GPRESSAVG: 43297500 -13.3228 23.3415 -69.0396 21.8941 -14.1376 -12.9257 -67.779 -10.7291 -4.1682 TIMING: 43297500 CPU: 20168.6, 0.0084411/step Wall: 20168.6, 0.0084411/step, 15.7157 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43297500 1884.4141 10456.5537 6837.5911 87.1186 -67953.5919 -514.0401 0.0000 0.0000 21868.3552 -27333.5994 309.0328 -49201.9546 -27172.7625 310.7002 -205.3650 -205.0149 311518.0582 -10.0237 -10.5429 LDB: ============= START OF LOAD BALANCING ============== 20174.2 LDB: ============== END OF LOAD BALANCING =============== 20174.2 LDB: =============== DONE WITH MIGRATION ================ 20174.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20174.5 LDB: Largest compute 2950 load 0.038301 is 12.9% of average load 0.297433 LDB: Average compute 0.010213 is 3.4% of average load 0.297433 LDB: TIME 20174.5 LOAD: AVG 0.297433 MAX 0.318976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20174.5 LOAD: AVG 0.297433 MAX 0.318976 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20174.5 LOAD: AVG 0.297433 MAX 0.313734 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20174.5 LDB: =============== DONE WITH MIGRATION ================ 20174.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43298000 485.872 -185.345 -34.3085 -185.345 266.725 71.3978 -34.3085 71.3978 298.965 GPRESSURE: 43298000 401.118 -39.7924 -150.009 -255.468 431.303 157.3 -16.5637 -134.186 223.515 PRESSAVG: 43298000 -22.7254 -9.94334 -48.344 -9.94334 31.9217 -98.4028 -48.344 -98.4028 15.2275 GPRESSAVG: 43298000 -22.9577 -7.81443 -49.498 -12.4815 31.4977 -96.76 -48.254 -100.329 14.8371 TIMING: 43298000 CPU: 20172.8, 0.00840036/step Wall: 20172.8, 0.00840036/step, 15.6387 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43298000 1847.2787 10431.6725 6851.2175 82.9058 -67843.9768 -572.9261 0.0000 0.0000 21992.7864 -27211.0421 310.7912 -49203.8284 -27036.4728 310.3691 350.5209 351.9786 311479.6373 8.1413 7.7924 PRESSURE: 43298500 484.645 -248.022 419.454 -248.022 739.888 16.7003 419.454 16.7003 652.59 GPRESSURE: 43298500 377.295 -321.522 385.084 16.983 752.708 -64.2689 423.507 30.9736 727.971 PRESSAVG: 43298500 -44.6163 -23.1933 24.2248 -23.1933 37.3646 -50.2815 24.2248 -50.2815 -24.8306 GPRESSAVG: 43298500 -43.309 -21.9957 23.0661 -21.9592 36.7014 -49.4508 21.3364 -46.0816 -25.0154 TIMING: 43298500 CPU: 20177, 0.00837637/step Wall: 20177, 0.00837637/step, 15.5928 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43298500 1868.9303 10362.1348 6845.8400 76.3476 -67778.4250 -643.7123 0.0000 0.0000 21906.8966 -27361.9880 309.5774 -49268.8846 -27188.4393 310.1883 625.7075 619.3243 311239.2546 -10.6941 -10.5410 PRESSURE: 43299000 -625.329 225.299 -6.76034 225.299 -577.709 59.3067 -6.76034 59.3067 -820.967 GPRESSURE: 43299000 -682.1 266.567 -12.1837 210.033 -630.615 219.254 184.569 -14.1754 -628.714 PRESSAVG: 43299000 5.54094 -31.0987 41.4584 -31.0987 49.368 -40.8147 41.4584 -40.8147 1.8393 GPRESSAVG: 43299000 3.19405 -29.2446 42.376 -32.5845 48.7626 -41.1969 41.9999 -39.2578 3.68323 TIMING: 43299000 CPU: 20181.2, 0.00839617/step Wall: 20181.2, 0.00839617/step, 15.6285 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43299000 1925.3032 10287.7748 6891.7514 81.9838 -67674.8426 -712.1269 0.0000 0.0000 21836.0272 -27364.1290 308.5759 -49200.1563 -27200.1047 309.4797 -674.6683 -647.1431 312291.2926 18.9161 18.5466 PRESSURE: 43299500 255.601 -55.23 304.563 -55.23 -112.896 452.717 304.563 452.717 -217.463 GPRESSURE: 43299500 253.58 -51.0988 302.806 -62.5927 95.5368 513.415 191.364 352.066 -319.445 PRESSAVG: 43299500 44.8562 6.77666 37.3608 6.77666 33.7803 3.65851 37.3609 3.65851 32.7714 GPRESSAVG: 43299500 43.4487 6.33861 37.8484 6.85984 33.989 4.68929 38.3686 1.04586 31.3633 TIMING: 43299500 CPU: 20185.4, 0.00839284/step Wall: 20185.4, 0.00839284/step, 15.6212 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43299500 1926.7310 10296.7786 6875.8313 81.2857 -67950.9972 -508.5645 0.0000 0.0000 21949.4160 -27329.5191 310.1783 -49278.9351 -27156.0090 309.5994 -24.9190 9.8908 311237.8950 37.1360 36.2670 LDB: ============= START OF LOAD BALANCING ============== 20187.6 LDB: ============== END OF LOAD BALANCING =============== 20187.6 LDB: =============== DONE WITH MIGRATION ================ 20187.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20187.9 LDB: Largest compute 1602 load 0.038371 is 12.9% of average load 0.297006 LDB: Average compute 0.010227 is 3.4% of average load 0.297006 LDB: TIME 20187.9 LOAD: AVG 0.297006 MAX 0.324525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20187.9 LOAD: AVG 0.297006 MAX 0.324525 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20187.9 LOAD: AVG 0.297006 MAX 0.312844 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20187.9 LDB: =============== DONE WITH MIGRATION ================ 20187.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43300000 WRITING COORDINATES TO RESTART FILE AT STEP 43300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43300000 -630.516 126.978 117.146 126.978 -125.171 -79.1169 117.146 -79.1169 -415.082 GPRESSURE: 43300000 -630.18 36.9277 236.453 126.567 -95.1311 191.854 140.544 -223.305 -376.663 PRESSAVG: 43300000 58.8525 -38.4276 10.2271 -38.4276 -36.1784 -48.307 10.2271 -48.307 -6.11097 GPRESSAVG: 43300000 57.7798 -40.166 10.6362 -38.5987 -36.1508 -46.6334 10.5352 -46.8128 -4.4365 TIMING: 43300000 CPU: 20189.6, 0.00850553/step Wall: 20189.6, 0.00850553/step, 15.8297 hours remaining, 3845.140625 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: 43300000 1891.1887 10254.1571 6843.7522 81.3095 -67521.6495 -701.4287 0.0000 0.0000 21905.9991 -27246.6716 309.5647 -49152.6707 -27071.8814 310.0309 -390.2561 -367.3249 311565.2699 5.5210 5.7308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43300000 PRESSURE: 43300500 332.7 249.387 146.489 249.387 -9.40675 315.272 146.489 315.272 394.453 GPRESSURE: 43300500 164.573 233.411 160.241 311.284 92.2738 276.863 287.306 194.776 584.707 PRESSAVG: 43300500 47.6545 -46.719 -15.5877 -46.719 11.0078 -36.589 -15.5877 -36.589 -1.28435 GPRESSAVG: 43300500 48.3101 -47.3727 -15.7885 -46.5733 9.98344 -37.4678 -15.0668 -36.1146 -0.0885296 TIMING: 43300500 CPU: 20193.8, 0.00844467/step Wall: 20193.8, 0.00844467/step, 15.7153 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43300500 1866.8105 10404.7590 6799.5513 77.5432 -67740.9886 -654.5841 0.0000 0.0000 21824.3572 -27422.5516 308.4110 -49246.9088 -27253.5325 311.0452 239.2487 280.5178 310179.5128 19.1260 19.4017 PRESSURE: 43301000 -507.478 -97.6368 219.799 -97.6368 -422.764 -203.91 219.799 -203.91 -921.508 GPRESSURE: 43301000 -403.501 101.145 230.758 -83.2274 -466.052 -279.307 160.875 -217.524 -899.06 PRESSAVG: 43301000 36.5086 -46.8465 14.6266 -46.8465 -21.3685 1.42107 14.6266 1.42107 -0.918187 GPRESSAVG: 43301000 37.7467 -49.04 13.0698 -45.5928 -21.677 -0.681323 13.2071 3.2302 1.4372 TIMING: 43301000 CPU: 20198, 0.008425/step Wall: 20198, 0.008425/step, 15.6775 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43301000 1887.1680 10266.5022 6872.1120 85.6212 -67701.7723 -745.9013 0.0000 0.0000 21997.7811 -27338.4890 310.8618 -49336.2701 -27155.0492 309.1907 -617.2499 -589.5375 311179.9201 4.7406 5.8356 LDB: ============= START OF LOAD BALANCING ============== 20201.1 LDB: ============== END OF LOAD BALANCING =============== 20201.1 LDB: =============== DONE WITH MIGRATION ================ 20201.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20201.5 LDB: Largest compute 1602 load 0.039401 is 13.3% of average load 0.297152 LDB: Average compute 0.010232 is 3.4% of average load 0.297152 LDB: TIME 20201.5 LOAD: AVG 0.297152 MAX 0.321984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20201.5 LOAD: AVG 0.297152 MAX 0.321984 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20201.5 LOAD: AVG 0.297152 MAX 0.313421 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20201.5 LDB: =============== DONE WITH MIGRATION ================ 20201.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43301500 -198.252 -1.5512 225.916 -1.5512 166.217 -27.7283 225.916 -27.7283 120.895 GPRESSURE: 43301500 -123.461 38.0134 217.49 -75.1686 206.403 4.23666 84.3967 -140.59 43.1002 PRESSAVG: 43301500 -28.4465 -52.363 -27.8664 -52.363 5.01833 -62.8829 -27.8664 -62.8829 -44.5855 GPRESSAVG: 43301500 -29.6684 -53.0269 -27.9502 -51.7932 6.92414 -61.8178 -27.3989 -60.7441 -42.8444 TIMING: 43301500 CPU: 20202.3, 0.00851026/step Wall: 20202.3, 0.00851026/step, 15.835 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43301500 1845.5041 10328.1642 6819.4010 80.9012 -68087.3057 -504.8337 0.0000 0.0000 21835.2358 -27682.9331 308.5647 -49518.1689 -27514.5634 309.7823 29.6201 42.0141 310164.2517 -22.6712 -21.8629 PRESSURE: 43302000 -642.005 518.591 218.741 518.591 34.5154 -368.338 218.741 -368.338 -411.757 GPRESSURE: 43302000 -508.892 534.581 173.384 318.128 -16.5428 -463.105 155.914 -423.796 -479.435 PRESSAVG: 43302000 -10.4053 -27.7657 22.0355 -27.7657 -10.4073 -13.0469 22.0355 -13.0469 -9.29748 GPRESSAVG: 43302000 -9.10436 -26.4216 21.7269 -29.3609 -11.4993 -14.1794 23.3876 -12.6481 -10.304 TIMING: 43302000 CPU: 20206.5, 0.00842226/step Wall: 20206.5, 0.00842226/step, 15.6701 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43302000 1886.0889 10413.1328 6820.0816 78.0690 -67816.9367 -704.2589 0.0000 0.0000 21951.2154 -27372.6079 310.2037 -49323.8233 -27194.6079 309.4937 -339.7490 -334.9567 311212.7041 -10.0367 -10.3026 PRESSURE: 43302500 -508.066 -148.057 251.749 -148.057 -139.981 354.508 251.749 354.508 -1062.03 GPRESSURE: 43302500 -444.062 -94.8567 340.349 -364.634 -192.286 269.083 98.0496 414.219 -956.401 PRESSAVG: 43302500 -39.0121 14.6094 -31.6157 14.6094 -40.716 20.4473 -31.6157 20.4473 2.98664 GPRESSAVG: 43302500 -37.2319 15.2518 -31.8465 14.5619 -39.4408 24.9287 -29.6222 20.4496 2.74607 TIMING: 43302500 CPU: 20210.7, 0.00837708/step Wall: 20210.7, 0.00837708/step, 15.5849 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43302500 1934.6259 10367.5762 6851.1312 68.8724 -67842.4782 -730.2136 0.0000 0.0000 21983.4880 -27366.9980 310.6598 -49350.4861 -27194.6243 310.8484 -570.0241 -530.9163 311246.5451 -25.5805 -24.6422 LDB: ============= START OF LOAD BALANCING ============== 20214.6 LDB: ============== END OF LOAD BALANCING =============== 20214.6 LDB: =============== DONE WITH MIGRATION ================ 20214.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20215 LDB: Largest compute 754 load 0.037929 is 12.8% of average load 0.297376 LDB: Average compute 0.010223 is 3.4% of average load 0.297376 LDB: TIME 20215 LOAD: AVG 0.297376 MAX 0.325577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20215 LOAD: AVG 0.297376 MAX 0.325577 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20215 LOAD: AVG 0.297376 MAX 0.313356 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20215 LDB: =============== DONE WITH MIGRATION ================ 20215 Info: useSync: 1 useProxySync: 0 PRESSURE: 43303000 353.745 86.4148 -411.273 86.4148 1.35521 -164.627 -411.273 -164.627 -327.057 GPRESSURE: 43303000 183.283 163.608 -368.556 50.1267 -15.9731 -235.727 -401.02 -175.651 -60.2605 PRESSAVG: 43303000 -47.1706 -12.5338 -16.4781 -12.5338 23.5587 35.1135 -16.4781 35.1135 -22.8959 GPRESSAVG: 43303000 -46.6862 -14.3828 -15.7003 -11.1669 21.7175 34.875 -18.0565 33.6838 -22.9488 TIMING: 43303000 CPU: 20214.9, 0.00848862/step Wall: 20214.9, 0.00848862/step, 15.7912 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43303000 1835.8316 10262.5708 6838.1530 88.8420 -68003.8610 -429.4737 0.0000 0.0000 21955.7629 -27452.1746 310.2680 -49407.9374 -27279.0952 309.7187 9.3475 35.6832 310378.6047 -15.5026 -15.9725 PRESSURE: 43303500 -115.442 148.027 -98.4083 148.027 -94.6901 427.36 -98.4083 427.36 -143.739 GPRESSURE: 43303500 -71.58 14.3663 -98.777 99.3769 -36.7888 447.151 -193.304 308.834 -168.548 PRESSAVG: 43303500 58.6391 52.4561 31.9597 52.4561 -26.6095 83.5121 31.9597 83.5121 3.75314 GPRESSAVG: 43303500 56.2744 54.8472 31.298 51.3457 -23.4935 84.244 32.4845 82.6732 4.18959 TIMING: 43303500 CPU: 20219.1, 0.00834126/step Wall: 20219.1, 0.00834126/step, 15.5159 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43303500 1838.3822 10382.0927 6835.2347 85.0655 -67361.5250 -1053.8389 0.0000 0.0000 21764.7421 -27509.8467 307.5686 -49274.5888 -27339.3927 309.4477 -117.9570 -92.3055 310987.6024 11.9276 12.3235 PRESSURE: 43304000 -95.3539 150.319 -30.0343 150.319 -46.5765 -25.4147 -30.0343 -25.4147 466.924 GPRESSURE: 43304000 -100.263 -56.9954 -136.766 127.21 -60.6644 -17.5858 -158.654 33.8033 528.261 PRESSAVG: 43304000 55.7613 11.0454 14.8865 11.0454 -48.21 -26.655 14.8865 -26.655 11.1344 GPRESSAVG: 43304000 55.8659 11.0578 15.9372 9.8708 -49.5182 -27.1001 14.2327 -25.0392 11.3499 TIMING: 43304000 CPU: 20223.3, 0.00840665/step Wall: 20223.3, 0.00840665/step, 15.6364 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43304000 1859.4054 10309.5546 6850.4788 92.7141 -68058.6385 -550.1380 0.0000 0.0000 21858.5930 -27638.0307 308.8948 -49496.6236 -27464.8185 308.9891 108.3313 122.4445 309144.2425 6.2286 5.8992 LDB: ============= START OF LOAD BALANCING ============== 20228.1 LDB: ============== END OF LOAD BALANCING =============== 20228.1 LDB: =============== DONE WITH MIGRATION ================ 20228.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20228.4 LDB: Largest compute 754 load 0.039705 is 13.3% of average load 0.297440 LDB: Average compute 0.010263 is 3.5% of average load 0.297440 LDB: TIME 20228.4 LOAD: AVG 0.29744 MAX 0.328737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20228.4 LOAD: AVG 0.29744 MAX 0.328737 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20228.4 LOAD: AVG 0.29744 MAX 0.313577 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20228.4 LDB: =============== DONE WITH MIGRATION ================ 20228.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43304500 -85.3296 -81.5824 -314.466 -81.5824 210.774 -66.4093 -314.466 -66.4093 -147.992 GPRESSURE: 43304500 -46.0432 -112.329 -394.699 86.6923 186.306 -33.6848 25.9988 25.2023 -120.102 PRESSAVG: 43304500 34.0259 12.2452 24.705 12.2452 -11.1347 -3.8274 24.705 -3.8274 -4.50631 GPRESSAVG: 43304500 33.3898 13.4175 24.4837 11.824 -9.43745 -2.91879 25.6455 -4.0896 -3.68329 TIMING: 43304500 CPU: 20227.5, 0.00843823/step Wall: 20227.5, 0.00843823/step, 15.6939 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43304500 1862.2766 10228.2475 6810.4493 78.5835 -68003.3650 -509.5929 0.0000 0.0000 22016.1438 -27517.2572 311.1212 -49533.4010 -27357.8397 309.0047 -7.5157 6.7203 309311.4454 6.1283 6.7563 WRITING COORDINATES TO DCD FILE AT STEP 43305000 WRITING COORDINATES TO RESTART FILE AT STEP 43305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43305000 -15.2595 -203.775 -213.322 -203.775 -282.642 160.025 -213.322 160.025 167.639 GPRESSURE: 43305000 -108.456 -258.928 -186.148 -303.311 -77.3362 8.90838 -61.0966 484.175 57.5156 PRESSAVG: 43305000 23.9122 57.5123 54.7825 57.5123 -32.2693 1.23882 54.7825 1.23882 -8.66473 GPRESSAVG: 43305000 22.8667 57.0524 54.9253 59.3116 -32.0087 1.2755 54.3399 0.686301 -9.23452 TIMING: 43305000 CPU: 20231.8, 0.0085912/step Wall: 20231.8, 0.00859121/step, 15.9773 hours remaining, 3845.140625 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: 43305000 1933.0616 10429.6683 6796.5263 91.5196 -67719.6011 -638.7869 0.0000 0.0000 22126.3253 -26981.2869 312.6783 -49107.6121 -26800.4621 311.3617 -43.4209 -42.7588 311481.5512 -5.6740 -6.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43305000 PRESSURE: 43305500 410.161 -249.107 -330.866 -249.107 326.228 74.7015 -330.866 74.7015 -406.677 GPRESSURE: 43305500 274.124 -359.969 -314.359 -276.941 651.916 1.84737 -278.813 132.285 -467.737 PRESSAVG: 43305500 -64.9872 -54.7374 -71.4154 -54.7374 28.5915 76.479 -71.4154 76.479 -3.03251 GPRESSAVG: 43305500 -65.4067 -55.9384 -69.7092 -54.2051 29.7221 73.6707 -72.9882 77.2225 -3.65175 TIMING: 43305500 CPU: 20236, 0.00841208/step Wall: 20236, 0.00841208/step, 15.643 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43305500 1892.6064 10437.2756 6807.5593 81.8328 -67635.2897 -612.4166 0.0000 0.0000 22301.9052 -26726.5271 315.1595 -49028.4322 -26554.8434 313.3838 109.9040 152.7680 310572.2929 -13.1427 -13.1121 LDB: ============= START OF LOAD BALANCING ============== 20241.6 LDB: ============== END OF LOAD BALANCING =============== 20241.6 LDB: =============== DONE WITH MIGRATION ================ 20241.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20241.9 LDB: Largest compute 754 load 0.037957 is 12.7% of average load 0.297720 LDB: Average compute 0.010220 is 3.4% of average load 0.297720 LDB: TIME 20241.9 LOAD: AVG 0.29772 MAX 0.324686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20241.9 LOAD: AVG 0.29772 MAX 0.324686 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20241.9 LOAD: AVG 0.29772 MAX 0.313786 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20241.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20242 PRESSURE: 43306000 -19.5434 -47.5391 255.53 -47.5391 -726.34 63.9733 255.53 63.9733 -231.992 GPRESSURE: 43306000 -121.885 -16.0186 137.88 174.104 -556.9 1.65608 179.59 49.9849 -189.123 PRESSAVG: 43306000 45.4581 -32.036 -1.85203 -32.036 16.7461 19.6317 -1.85203 19.6317 -4.11733 GPRESSAVG: 43306000 46.6082 -29.4086 -3.11433 -32.2418 16.1396 19.7489 -0.424714 20.5315 -3.41295 TIMING: 43306000 CPU: 20240.2, 0.00836133/step Wall: 20240.2, 0.00836133/step, 15.5474 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43306000 1863.3089 10347.4342 6880.5031 83.5365 -67593.9812 -701.7183 0.0000 0.0000 22029.0738 -27091.8430 311.3040 -49120.9168 -26923.9828 312.9252 -325.9585 -289.3025 310677.3658 19.3623 19.7783 PRESSURE: 43306500 -253.417 -246.515 -165.155 -246.515 -242.215 53.5872 -165.155 53.5872 -356.32 GPRESSURE: 43306500 -233.852 -352.329 -187.505 -297.098 -224.387 98.579 -328.458 17.9077 -333.681 PRESSAVG: 43306500 35.8752 -45.0257 45.3154 -45.0257 -71.3319 29.0642 45.3154 29.0642 23.1066 GPRESSAVG: 43306500 34.1969 -43.5377 45.956 -44.9575 -69.7218 28.0206 45.6451 29.6214 22.6049 TIMING: 43306500 CPU: 20244.4, 0.00834619/step Wall: 20244.4, 0.00834619/step, 15.5181 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43306500 1912.6165 10260.8339 6859.8202 87.4511 -67721.5520 -680.6941 0.0000 0.0000 21730.0553 -27551.4691 307.0784 -49281.5244 -27380.8776 310.2910 -283.9843 -263.9732 310991.8410 -4.1167 -4.3066 PRESSURE: 43307000 114.636 -545.009 553.298 -545.009 -247.606 28.0057 553.298 28.0057 206.142 GPRESSURE: 43307000 69.7352 -383.717 464.08 -437.472 -157.465 69.2905 487.77 277.09 254.081 PRESSAVG: 43307000 45.5354 -61.7535 -29.5405 -61.7535 7.63124 38.8134 -29.5405 38.8134 -12.2195 GPRESSAVG: 43307000 46.5659 -61.1933 -30.0148 -59.9378 8.05403 38.1969 -29.8924 37.4937 -11.8773 TIMING: 43307000 CPU: 20248.6, 0.00838587/step Wall: 20248.6, 0.00838587/step, 15.5907 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43307000 1877.0012 10420.3105 6803.0735 84.2862 -68073.2156 -530.3667 0.0000 0.0000 21732.5868 -27686.3241 307.1142 -49418.9109 -27513.4046 308.1528 24.3906 55.4506 308987.0778 13.6490 14.2476 PRESSURE: 43307500 50.6659 -261.076 -124.888 -261.076 418.469 312.28 -124.888 312.28 60.5122 GPRESSURE: 43307500 136.015 -190.727 9.79814 -143.351 221.949 383.141 -214.94 228.572 239.59 PRESSAVG: 43307500 50.6038 -50.524 -8.55136 -50.524 24.9729 -23.7894 -8.55136 -23.7894 -12.1482 GPRESSAVG: 43307500 51.5913 -46.6659 -8.30153 -48.7245 23.8418 -20.9599 -9.6613 -24.8962 -12.2058 TIMING: 43307500 CPU: 20252.8, 0.00843222/step Wall: 20252.8, 0.00843222/step, 15.6757 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43307500 1887.4441 10279.1446 6815.8398 91.5306 -67931.7437 -597.3508 0.0000 0.0000 21805.1637 -27649.9716 308.1398 -49455.1353 -27481.0924 308.3177 176.5490 199.1849 310389.6738 21.1428 21.0758 LDB: ============= START OF LOAD BALANCING ============== 20255 LDB: ============== END OF LOAD BALANCING =============== 20255 LDB: =============== DONE WITH MIGRATION ================ 20255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20255.4 LDB: Largest compute 138 load 0.037693 is 12.7% of average load 0.297564 LDB: Average compute 0.010223 is 3.4% of average load 0.297564 LDB: TIME 20255.4 LOAD: AVG 0.297564 MAX 0.317918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20255.4 LOAD: AVG 0.297564 MAX 0.317918 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20255.4 LOAD: AVG 0.297564 MAX 0.313827 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20255.4 LDB: =============== DONE WITH MIGRATION ================ 20255.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43308000 621.188 407.622 105.221 407.622 -292.918 -413.203 105.221 -413.203 -78.5788 GPRESSURE: 43308000 501.392 548.906 71.0657 455.901 -179.583 -256.239 -175.93 -217.873 -100.426 PRESSAVG: 43308000 -9.06718 -50.5243 -19.8594 -50.5243 21.3236 32.3988 -19.8594 32.3988 23.0804 GPRESSAVG: 43308000 -9.16631 -50.4958 -18.1057 -47.5711 21.8535 30.7475 -21.7409 32.8667 24.2178 TIMING: 43308000 CPU: 20257, 0.0084719/step Wall: 20257, 0.0084719/step, 15.7483 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43308000 1844.2415 10354.7540 6787.1576 80.4653 -67825.8690 -687.4605 0.0000 0.0000 22044.8641 -27401.8470 311.5271 -49446.7111 -27232.6421 309.9959 83.2303 73.7945 311138.0381 11.7789 12.3016 PRESSURE: 43308500 614.53 291.628 -49.4914 291.628 336.771 -26.7734 -49.4914 -26.7734 202.116 GPRESSURE: 43308500 599.605 245.432 -63.7127 339.708 306.901 -14.1713 -298.656 215.171 287.097 PRESSAVG: 43308500 0.467355 79.8895 -3.46379 79.8895 -45.8016 4.37087 -3.46379 4.37087 35.8083 GPRESSAVG: 43308500 -1.00298 80.3668 -5.57801 80.2207 -44.9665 4.83797 -1.71164 3.94597 35.3538 TIMING: 43308500 CPU: 20261.3, 0.0084412/step Wall: 20261.3, 0.0084412/step, 15.6901 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43308500 1868.7968 10279.2988 6813.4336 78.7050 -68008.3679 -513.4584 0.0000 0.0000 21817.4370 -27664.1551 308.3132 -49481.5921 -27496.3828 309.3368 384.4724 397.8677 309997.9585 -3.1753 -3.5386 PRESSURE: 43309000 -211.762 -188.693 -139.524 -188.693 104.027 -65.0503 -139.524 -65.0503 264.57 GPRESSURE: 43309000 -95.0815 -246.185 -325.223 -257.124 45.481 -105.804 -383.908 72.575 171.032 PRESSAVG: 43309000 25.6714 64.3387 -3.30123 64.3387 -43.4993 -4.48048 -3.30123 -4.48048 8.70565 GPRESSAVG: 43309000 24.9935 61.9338 -2.48964 61.3366 -41.4174 -3.3439 -4.68808 -6.80711 8.98005 TIMING: 43309000 CPU: 20265.4, 0.00837306/step Wall: 20265.4, 0.00837306/step, 15.5623 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43309000 1895.8230 10264.1841 6826.5369 80.3811 -67966.3379 -555.1790 0.0000 0.0000 21915.5740 -27539.0177 309.7000 -49454.5918 -27366.7016 309.0987 52.2783 40.4773 309889.1893 -3.0407 -2.4813 LDB: ============= START OF LOAD BALANCING ============== 20268.5 LDB: ============== END OF LOAD BALANCING =============== 20268.5 LDB: =============== DONE WITH MIGRATION ================ 20268.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20268.8 LDB: Largest compute 3186 load 0.038526 is 13.0% of average load 0.297389 LDB: Average compute 0.010181 is 3.4% of average load 0.297389 LDB: TIME 20268.9 LOAD: AVG 0.297389 MAX 0.322563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20268.9 LOAD: AVG 0.297389 MAX 0.322563 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20268.9 LOAD: AVG 0.297389 MAX 0.313178 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20268.9 LDB: =============== DONE WITH MIGRATION ================ 20268.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43309500 -38.0997 327.959 -29.903 327.959 -922.643 -8.6291 -29.903 -8.6291 -767.661 GPRESSURE: 43309500 -113.613 119.461 193.015 606.245 -860.433 32.0329 42.6417 -170.82 -735.345 PRESSAVG: 43309500 55.7345 -3.55259 31.4889 -3.55259 -16.3954 -23.058 31.4889 -23.058 -18.5977 GPRESSAVG: 43309500 58.2079 -2.99293 31.0152 -2.74982 -18.1366 -25.0158 32.8612 -23.9265 -18.5343 TIMING: 43309500 CPU: 20269.7, 0.00841851/step Wall: 20269.7, 0.00841851/step, 15.6456 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43309500 1935.0629 10357.6282 6862.5375 80.7541 -67792.6274 -718.7006 0.0000 0.0000 22020.9539 -27254.3915 311.1892 -49275.3454 -27080.4238 310.9519 -576.1345 -569.7968 310975.7610 6.9138 7.1790 WRITING COORDINATES TO DCD FILE AT STEP 43310000 WRITING COORDINATES TO RESTART FILE AT STEP 43310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43310000 -176.086 237.414 -83.5065 237.414 61.9205 40.3546 -83.5065 40.3546 345.726 GPRESSURE: 43310000 -42.3723 282.426 -85.0768 70.5503 10.45 25.4151 -56.5903 -323.561 312.758 PRESSAVG: 43310000 34.541 6.95218 -2.02207 6.95218 -85.9539 -41.7232 -2.02207 -41.7232 22.7355 GPRESSAVG: 43310000 36.0287 7.11374 -2.93493 6.72366 -87.4357 -39.3729 -2.15213 -40.8697 24.5452 TIMING: 43310000 CPU: 20273.9, 0.00841061/step Wall: 20273.9, 0.00841061/step, 15.6297 hours remaining, 3845.140625 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: 43310000 1870.7801 10401.3803 6851.8415 78.2207 -67724.1003 -677.8108 0.0000 0.0000 21887.1515 -27312.5369 309.2984 -49199.6884 -27144.5141 310.2563 77.1870 93.6120 310842.9367 -9.5591 -8.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43310000 PRESSURE: 43310500 48.6216 305.257 -302.94 305.257 -85.9006 333.45 -302.94 333.45 214.689 GPRESSURE: 43310500 88.3669 154.073 -280.11 379.194 -72.0998 220.809 26.1285 320.006 152.397 PRESSAVG: 43310500 78.8989 13.4188 63.8519 13.4188 -41.2759 44.8794 63.8519 44.8794 11.8303 GPRESSAVG: 43310500 80.2806 14.7933 64.4607 9.71437 -39.1822 45.8184 65.957 45.7923 11.8697 TIMING: 43310500 CPU: 20278.1, 0.0084376/step Wall: 20278.1, 0.0084376/step, 15.6787 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43310500 1854.0017 10406.9969 6839.9572 78.1817 -67768.3225 -626.6598 0.0000 0.0000 21879.8277 -27336.0170 309.1949 -49215.8447 -27156.9862 311.1597 59.1368 56.2214 309458.9111 16.4844 17.6560 LDB: ============= START OF LOAD BALANCING ============== 20282 LDB: ============== END OF LOAD BALANCING =============== 20282 LDB: =============== DONE WITH MIGRATION ================ 20282 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20282.3 LDB: Largest compute 134 load 0.039535 is 13.3% of average load 0.297952 LDB: Average compute 0.010228 is 3.4% of average load 0.297952 LDB: TIME 20282.3 LOAD: AVG 0.297952 MAX 0.324725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20282.3 LOAD: AVG 0.297952 MAX 0.324725 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20282.3 LOAD: AVG 0.297952 MAX 0.314086 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20282.3 LDB: =============== DONE WITH MIGRATION ================ 20282.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43311000 -121.838 178.288 -125.681 178.288 113.521 -141.334 -125.681 -141.334 167.834 GPRESSURE: 43311000 53.1331 164.554 -230.827 256.512 27.2499 -45.7917 111.743 -248.384 97.8338 PRESSAVG: 43311000 -1.74834 11.1026 24.0011 11.1026 -48.9784 -0.963925 24.0011 -0.963925 7.73551 GPRESSAVG: 43311000 -2.39672 11.61 23.4743 10.8618 -47.7509 -1.05302 22.6692 0.204126 9.11673 TIMING: 43311000 CPU: 20282.3, 0.00845758/step Wall: 20282.3, 0.00845758/step, 15.7146 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43311000 1825.4538 10212.2025 6900.0474 85.8319 -67590.9123 -731.0275 0.0000 0.0000 21781.4937 -27516.9104 307.8053 -49298.4042 -27343.7300 309.6203 53.1721 59.4056 310515.7897 -14.3304 -13.6770 PRESSURE: 43311500 -723.744 -438.794 -108.56 -438.794 -297.545 -100.547 -108.56 -100.547 -88.2337 GPRESSURE: 43311500 -702.127 -488.081 -118.416 -335.5 -324.992 -149.785 -33.2797 -390.913 34.783 PRESSAVG: 43311500 27.4121 21.9723 -13.9394 21.9723 5.41292 62.9584 -13.9394 62.9584 -4.80318 GPRESSAVG: 43311500 26.8879 22.2402 -14.6071 21.2301 6.28014 63.0574 -13.5803 62.3247 -5.77251 TIMING: 43311500 CPU: 20286.5, 0.00839197/step Wall: 20286.5, 0.00839197/step, 15.5916 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43311500 1864.1461 10358.1486 6807.8319 80.4319 -67589.6505 -763.9577 0.0000 0.0000 21777.4718 -27465.5779 307.7485 -49243.0497 -27286.1708 309.1333 -369.8407 -330.7786 310656.7015 9.3406 9.1319 PRESSURE: 43312000 89.0207 -130.98 254.128 -130.98 -548.583 242.688 254.128 242.688 650.111 GPRESSURE: 43312000 195.232 82.7765 219.364 -344.876 -529.858 235.807 341.959 107.054 635.713 PRESSAVG: 43312000 17.3181 40.4011 -21.0528 40.4011 -17.4268 49.0895 -21.0528 49.0895 4.12555 GPRESSAVG: 43312000 17.0937 44.8118 -21.9028 39.7197 -16.0711 48.7551 -20.1163 50.8359 5.18127 TIMING: 43312000 CPU: 20290.7, 0.00836385/step Wall: 20290.7, 0.00836385/step, 15.5382 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43312000 1865.9825 10286.5073 6865.5266 93.9846 -67521.7361 -753.2193 0.0000 0.0000 22007.9049 -27155.0497 311.0048 -49162.9545 -26987.0556 309.5829 63.5165 100.3627 311607.4915 1.3389 2.0679 LDB: ============= START OF LOAD BALANCING ============== 20295.5 LDB: ============== END OF LOAD BALANCING =============== 20295.5 LDB: =============== DONE WITH MIGRATION ================ 20295.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20295.8 LDB: Largest compute 127 load 0.039265 is 13.2% of average load 0.296790 LDB: Average compute 0.010221 is 3.4% of average load 0.296790 LDB: TIME 20295.8 LOAD: AVG 0.29679 MAX 0.324897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20295.8 LOAD: AVG 0.29679 MAX 0.324897 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20295.8 LOAD: AVG 0.29679 MAX 0.31304 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20295.8 LDB: =============== DONE WITH MIGRATION ================ 20295.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43312500 -631.337 -411.464 -159.027 -411.464 -433.683 149.099 -159.027 149.099 -257.258 GPRESSURE: 43312500 -544.333 -431.925 -172.717 -491.722 -356.943 299.174 87.2677 140.273 -340.817 PRESSAVG: 43312500 -20.002 11.7687 -24.1936 11.7687 -24.3581 15.2642 -24.1936 15.2642 -5.69871 GPRESSAVG: 43312500 -19.5201 9.30687 -24.7517 14.7121 -23.3758 14.7356 -25.1762 17.9689 -5.21611 TIMING: 43312500 CPU: 20294.9, 0.00846031/step Wall: 20294.9, 0.00846031/step, 15.7162 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43312500 1895.7823 10348.1273 6783.8620 81.1870 -67626.2710 -806.1705 0.0000 0.0000 22060.2814 -27263.2015 311.7450 -49323.4829 -27092.5993 310.9937 -440.7594 -414.0310 311034.0804 -16.6863 -16.0374 PRESSURE: 43313000 -264.536 12.1779 44.2918 12.1779 -353.097 31.1325 44.2918 31.1325 -393.339 GPRESSURE: 43313000 -247.134 -162.041 -63.3058 11.5382 -318.767 58.7629 36.64 98.4252 -353.418 PRESSAVG: 43313000 -11.5335 -2.38539 -42.3204 -2.38539 -20.2177 -70.5257 -42.3204 -70.5257 -0.42634 GPRESSAVG: 43313000 -11.149 0.396669 -43.3872 -4.72464 -21.085 -71.4373 -42.1433 -69.9032 -1.3635 TIMING: 43313000 CPU: 20299.1, 0.008397/step Wall: 20299.1, 0.008397/step, 15.5974 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43313000 1889.5472 10327.4266 6841.7867 87.0699 -67831.1210 -654.5868 0.0000 0.0000 22092.2114 -27247.6661 312.1962 -49339.8775 -27070.0046 310.9067 -336.9906 -306.4395 311189.8479 -10.7259 -11.1991 PRESSURE: 43313500 127.849 101.233 58.3442 101.233 218.326 -143.862 58.3442 -143.862 644.383 GPRESSURE: 43313500 249.899 78.8812 17.1028 16.9139 324.984 27.3326 50.0433 -70.1328 484.197 PRESSAVG: 43313500 1.0317 -79.1512 -18.9771 -79.1512 59.9379 -88.8831 -18.9771 -88.8831 -14.0812 GPRESSAVG: 43313500 0.373009 -79.9929 -16.9403 -77.6503 61.1197 -89.4114 -19.028 -89.6429 -14.621 TIMING: 43313500 CPU: 20303.3, 0.00841358/step Wall: 20303.3, 0.00841358/step, 15.6271 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43313500 1865.8872 10339.8127 6845.4299 81.8800 -67814.4385 -596.9208 0.0000 0.0000 22007.2921 -27271.0575 310.9962 -49278.3495 -27099.1189 310.9876 330.1862 353.0264 310803.9495 15.6295 15.6239 LDB: ============= START OF LOAD BALANCING ============== 20308.9 LDB: ============== END OF LOAD BALANCING =============== 20308.9 LDB: =============== DONE WITH MIGRATION ================ 20308.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20309.2 LDB: Largest compute 754 load 0.037603 is 12.7% of average load 0.296444 LDB: Average compute 0.010182 is 3.4% of average load 0.296444 LDB: TIME 20309.2 LOAD: AVG 0.296444 MAX 0.31986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20309.2 LOAD: AVG 0.296444 MAX 0.31986 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20309.2 LOAD: AVG 0.296444 MAX 0.312423 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20309.2 LDB: =============== DONE WITH MIGRATION ================ 20309.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43314000 362.276 -134.288 -71.8098 -134.288 -15.9316 -114.474 -71.8098 -114.474 -285.121 GPRESSURE: 43314000 247.857 -74.7991 79.2443 -327.475 38.8075 -143.073 -259.866 -63.8631 -164.551 PRESSAVG: 43314000 -30.6109 -48.0663 16.1989 -48.0663 -2.38628 -83.6816 16.1989 -83.6816 20.0968 GPRESSAVG: 43314000 -30.0217 -48.8441 13.1922 -49.5368 -1.93064 -83.9352 16.5626 -83.2414 19.8683 TIMING: 43314000 CPU: 20307.5, 0.0083886/step Wall: 20307.5, 0.0083886/step, 15.5795 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43314000 1860.0482 10403.2868 6785.8943 82.5979 -67587.2129 -703.7381 0.0000 0.0000 21886.6781 -27272.4456 309.2917 -49159.1238 -27102.3240 310.0564 20.4076 40.7047 311082.1134 -4.3001 -4.0280 PRESSURE: 43314500 -184.695 -24.0127 377.761 -24.0127 39.5408 500.284 377.761 500.284 360.553 GPRESSURE: 43314500 -88.552 48.7151 396.496 -58.1874 93.781 587.313 303.902 260.799 260.402 PRESSAVG: 43314500 -5.55868 -40.0924 -1.25947 -40.0924 28.115 6.54095 -1.25947 6.54095 23.2221 GPRESSAVG: 43314500 -4.88929 -39.1067 -2.01156 -39.544 27.455 5.55213 -2.08398 6.67498 22.0957 TIMING: 43314500 CPU: 20311.7, 0.00843639/step Wall: 20311.7, 0.00843639/step, 15.6671 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43314500 1866.8996 10397.6863 6861.1479 104.4140 -67735.9586 -585.2146 0.0000 0.0000 22147.2589 -26943.7665 312.9741 -49091.0254 -26766.3733 310.8724 71.7997 88.5436 311113.5574 15.2595 14.8871 WRITING COORDINATES TO DCD FILE AT STEP 43315000 WRITING COORDINATES TO RESTART FILE AT STEP 43315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43315000 180.924 -149.876 190.525 -149.876 77.4024 169.761 190.525 169.761 -301.097 GPRESSURE: 43315000 186.22 -116.143 326.344 -155.061 86.734 -26.0871 205.145 -102.681 -279.305 PRESSAVG: 43315000 8.20871 -50.4965 -7.12715 -50.4965 -14.7559 -3.72128 -7.12715 -3.72128 8.19387 GPRESSAVG: 43315000 6.6673 -49.6189 -7.09958 -50.2038 -13.4755 -3.71869 -8.08392 -2.83361 9.36605 TIMING: 43315000 CPU: 20315.9, 0.00840074/step Wall: 20315.9, 0.00840073/step, 15.5997 hours remaining, 3845.140625 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: 43315000 1865.4818 10372.8170 6810.3687 79.5381 -67502.2622 -719.9554 0.0000 0.0000 22005.5058 -27088.5063 310.9709 -49094.0120 -26920.4752 310.9723 -14.2571 -2.1171 310811.3283 0.5489 0.8526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43315000 PRESSURE: 43315500 -304.588 -111.624 -18.1071 -111.624 -42.8944 102.896 -18.1071 102.896 -154.336 GPRESSURE: 43315500 -195.924 -119.818 -130.962 -149.763 -43.4139 -119.167 29.3929 -32.5519 -197.013 PRESSAVG: 43315500 19.2643 29.1318 -42.4481 29.1318 -19.2019 8.50667 -42.4481 8.50667 -3.54436 GPRESSAVG: 43315500 17.3526 29.5158 -43.4668 25.4838 -18.7132 8.14657 -41.0908 8.40364 -1.73046 TIMING: 43315500 CPU: 20320.1, 0.00842265/step Wall: 20320.1, 0.00842265/step, 15.6392 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43315500 1851.3702 10156.5731 6784.9019 82.3549 -67485.6212 -620.5492 0.0000 0.0000 21911.6256 -27319.3447 309.6442 -49230.9704 -27143.7511 310.0753 -167.2729 -145.4503 312101.3986 -1.1607 -1.0304 LDB: ============= START OF LOAD BALANCING ============== 20322.4 LDB: ============== END OF LOAD BALANCING =============== 20322.4 LDB: =============== DONE WITH MIGRATION ================ 20322.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20322.7 LDB: Largest compute 138 load 0.037512 is 12.7% of average load 0.296382 LDB: Average compute 0.010193 is 3.4% of average load 0.296382 LDB: TIME 20322.7 LOAD: AVG 0.296382 MAX 0.318665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20322.7 LOAD: AVG 0.296382 MAX 0.318665 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20322.7 LOAD: AVG 0.296382 MAX 0.31185 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20322.7 LDB: =============== DONE WITH MIGRATION ================ 20322.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43316000 524.603 161.773 43.4569 161.773 -317.813 51.0684 43.4569 51.0684 439.753 GPRESSURE: 43316000 594.485 -137.872 -8.79077 145.727 -208.983 178.162 -208.478 326.215 348.565 PRESSAVG: 43316000 31.268 16.8338 -62.9292 16.8338 -50.9846 43.968 -62.9292 43.968 7.9204 GPRESSAVG: 43316000 29.9679 16.0313 -62.9503 18.8031 -53.3521 44.0022 -62.8249 45.7968 9.12637 TIMING: 43316000 CPU: 20324.3, 0.0083959/step Wall: 20324.3, 0.0083959/step, 15.5884 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43316000 1857.5521 10281.6707 6799.6313 80.8315 -67928.4962 -432.3147 0.0000 0.0000 21950.7742 -27390.3511 310.1975 -49341.1253 -27208.5777 310.1141 215.5140 244.6891 310851.0495 -3.9321 -4.7526 PRESSURE: 43316500 166.381 -112.097 80.8426 -112.097 -197.197 -186.599 80.8426 -186.599 487.411 GPRESSURE: 43316500 187.22 -144.895 19.6991 -64.3239 -163.579 -158.382 398.241 -136.266 503.298 PRESSAVG: 43316500 68.7261 14.6174 21.7133 14.6174 -95.7457 -17.174 21.7133 -17.174 -15.9408 GPRESSAVG: 43316500 71.548 14.7658 20.7711 14.8859 -93.7159 -18.2029 22.1935 -19.5646 -16.6776 TIMING: 43316500 CPU: 20328.5, 0.00839706/step Wall: 20328.5, 0.00839706/step, 15.5894 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43316500 1822.8094 10284.9421 6825.8679 74.7695 -67848.6227 -517.5902 0.0000 0.0000 22073.1290 -27284.6951 311.9265 -49357.8241 -27120.0960 309.7308 152.1984 175.6463 311092.3397 -14.3201 -12.9485 PRESSURE: 43317000 -689.258 -372.801 -83.7441 -372.801 630.175 -213.269 -83.7441 -213.269 -533.789 GPRESSURE: 43317000 -601.83 -54.8357 28.9614 -279.545 523.614 -217.944 -302.978 -97.447 -477.936 PRESSAVG: 43317000 13.4928 -3.56777 56.7456 -3.56777 -91.6266 12.0399 56.7456 12.0399 -19.0173 GPRESSAVG: 43317000 13.2914 -3.5887 56.0398 -4.32626 -91.5236 12.4186 56.0878 11.5093 -18.1838 TIMING: 43317000 CPU: 20332.7, 0.00837217/step Wall: 20332.7, 0.00837216/step, 15.542 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43317000 1918.8362 10314.6110 6828.8857 80.2296 -67519.8284 -787.5829 0.0000 0.0000 21915.3554 -27249.4933 309.6970 -49164.8488 -27081.3024 310.6559 -197.6240 -185.3843 310889.8985 -32.3837 -32.1386 LDB: ============= START OF LOAD BALANCING ============== 20335.8 LDB: ============== END OF LOAD BALANCING =============== 20335.8 LDB: =============== DONE WITH MIGRATION ================ 20335.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20336.1 LDB: Largest compute 138 load 0.039575 is 13.3% of average load 0.298081 LDB: Average compute 0.010233 is 3.4% of average load 0.298081 LDB: TIME 20336.1 LOAD: AVG 0.298081 MAX 0.328022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20336.1 LOAD: AVG 0.298081 MAX 0.328022 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20336.1 LOAD: AVG 0.298081 MAX 0.314027 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20336.1 LDB: =============== DONE WITH MIGRATION ================ 20336.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43317500 -280.645 38.4437 -234.918 38.4437 -534.999 -277.221 -234.918 -277.221 -377.862 GPRESSURE: 43317500 -109.022 167.616 -404.153 129.642 -498.274 -232.974 -13.5082 -185.174 -495.108 PRESSAVG: 43317500 62.1608 48.1919 53.3415 48.1919 -11.4005 -25.077 53.3415 -25.077 5.79527 GPRESSAVG: 43317500 65.4254 48.5917 50.4774 48.362 -10.2745 -24.782 53.4442 -24.3943 5.11151 TIMING: 43317500 CPU: 20336.9, 0.00837276/step Wall: 20336.9, 0.00837276/step, 15.5419 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43317500 1852.5941 10297.4676 6809.8122 77.8763 -67681.1557 -755.0597 0.0000 0.0000 21876.0587 -27522.4065 309.1416 -49398.4651 -27360.8045 310.0915 -397.8354 -367.4679 309527.0322 18.8519 20.0875 PRESSURE: 43318000 186.623 -109.22 171.463 -109.22 -127.686 260.721 171.463 260.721 228.839 GPRESSURE: 43318000 272.586 -132.552 79.1329 -43.2942 -161.285 276.405 399.692 122.618 218.045 PRESSAVG: 43318000 58.127 0.572454 -12.3465 0.572454 -41.1651 -6.2194 -12.3465 -6.2194 22.9591 GPRESSAVG: 43318000 58.6874 0.547356 -14.0975 1.03197 -40.1639 -5.9928 -9.47408 -6.36208 23.2698 TIMING: 43318000 CPU: 20341.1, 0.00838736/step Wall: 20341.1, 0.00838736/step, 15.5679 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43318000 1807.4697 10326.3713 6837.3239 88.7157 -67705.9532 -722.5516 0.0000 0.0000 21954.4016 -27414.2227 310.2487 -49368.6242 -27228.6813 310.2011 95.9252 109.7821 311163.5717 13.3070 13.9311 PRESSURE: 43318500 85.0034 -265.627 -232.838 -265.627 -388.39 -50.6328 -232.838 -50.6328 8.11222 GPRESSURE: 43318500 75.6137 -137.91 -136.001 -277.876 -224.038 -14.9592 -36.6645 -124.265 -121.634 PRESSAVG: 43318500 2.89273 -10.6173 -13.1081 -10.6173 -53.7355 54.544 -13.1081 54.544 -1.3581 GPRESSAVG: 43318500 2.53578 -10.1379 -13.5473 -12.2166 -53.4893 53.0531 -14.2615 54.1999 -1.7953 TIMING: 43318500 CPU: 20345.3, 0.00837668/step Wall: 20345.3, 0.00837668/step, 15.5469 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43318500 1850.8577 10362.1292 6789.5459 92.9995 -67634.0452 -748.2696 0.0000 0.0000 21903.4058 -27383.3767 309.5281 -49286.7825 -27211.2098 310.4282 -98.4249 -90.0194 310961.7332 -17.4003 -17.5830 LDB: ============= START OF LOAD BALANCING ============== 20349.2 LDB: ============== END OF LOAD BALANCING =============== 20349.2 LDB: =============== DONE WITH MIGRATION ================ 20349.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20349.5 LDB: Largest compute 2951 load 0.038648 is 13.0% of average load 0.296864 LDB: Average compute 0.010241 is 3.4% of average load 0.296864 LDB: TIME 20349.5 LOAD: AVG 0.296864 MAX 0.320145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20349.5 LOAD: AVG 0.296864 MAX 0.320145 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20349.5 LOAD: AVG 0.296864 MAX 0.312851 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20349.5 LDB: =============== DONE WITH MIGRATION ================ 20349.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43319000 129.723 114.297 -243.143 114.297 308.869 175.598 -243.143 175.598 -100.537 GPRESSURE: 43319000 185.046 113.501 -260.508 68.223 383.207 54.0659 -301.298 89.8096 -125.889 PRESSAVG: 43319000 8.48671 -60.9231 -61.6292 -60.9231 37.736 108.352 -61.6292 108.352 29.0013 GPRESSAVG: 43319000 6.77566 -59.384 -60.3283 -61.4421 36.732 108.004 -62.7373 107.485 29.4333 TIMING: 43319000 CPU: 20349.5, 0.00837903/step Wall: 20349.5, 0.00837903/step, 15.5501 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43319000 1869.7662 10314.2282 6784.0730 74.3700 -67833.6815 -559.1182 0.0000 0.0000 21926.9685 -27423.3937 309.8611 -49350.3622 -27242.5138 311.0474 112.6852 147.4547 309609.8016 25.0746 24.3137 PRESSURE: 43319500 175.138 42.486 -108.03 42.486 -222.381 493.685 -108.03 493.685 -337.743 GPRESSURE: 43319500 108.62 95.6893 -113.547 -71.0449 -71.8321 295.039 -137.878 290.135 -341.056 PRESSAVG: 43319500 3.51317 30.056 -29.0065 30.056 -21.1167 39.638 -29.0065 39.638 19.6251 GPRESSAVG: 43319500 4.64678 29.4837 -29.658 29.5505 -20.0876 40.1241 -27.2791 39.6253 19.3626 TIMING: 43319500 CPU: 20353.7, 0.00836609/step Wall: 20353.7, 0.00836609/step, 15.5249 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43319500 1861.8708 10326.3514 6832.5229 82.1835 -67916.0088 -662.2009 0.0000 0.0000 21868.6530 -27606.6279 309.0370 -49475.2810 -27437.6543 309.7224 -128.3286 -101.4225 310605.3701 0.6738 1.3072 WRITING COORDINATES TO DCD FILE AT STEP 43320000 WRITING COORDINATES TO RESTART FILE AT STEP 43320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43320000 45.8613 -48.662 99.8634 -48.662 -285.73 -37.0079 99.8634 -37.0079 -864.47 GPRESSURE: 43320000 117.353 -34.6252 100.793 -138.229 -351.242 -127.476 -105.485 71.7895 -870.017 PRESSAVG: 43320000 62.0459 4.78631 10.574 4.78631 -115.429 35.108 10.574 35.108 16.0951 GPRESSAVG: 43320000 62.2917 6.6531 9.95616 5.19256 -114.244 38.4431 12.5345 36.0435 14.8857 TIMING: 43320000 CPU: 20357.9, 0.00848898/step Wall: 20357.9, 0.00848898/step, 15.7518 hours remaining, 3845.140625 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: 43320000 1930.2673 10411.8739 6843.1339 86.2503 -67688.3479 -714.3394 0.0000 0.0000 21942.5734 -27188.5885 310.0816 -49131.1620 -27014.6141 310.3245 -368.1126 -367.9687 311026.5014 -12.4293 -12.3556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43320000 LDB: ============= START OF LOAD BALANCING ============== 20362.7 LDB: ============== END OF LOAD BALANCING =============== 20362.7 LDB: =============== DONE WITH MIGRATION ================ 20362.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20363 LDB: Largest compute 952 load 0.039682 is 13.4% of average load 0.296888 LDB: Average compute 0.010222 is 3.4% of average load 0.296888 LDB: TIME 20363 LOAD: AVG 0.296888 MAX 0.322415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20363 LOAD: AVG 0.296888 MAX 0.322415 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20363 LOAD: AVG 0.296888 MAX 0.312903 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20363 LDB: =============== DONE WITH MIGRATION ================ 20363 Info: useSync: 1 useProxySync: 0 PRESSURE: 43320500 96.824 10.018 -321.482 10.018 -66.4508 210.291 -321.482 210.291 -202.895 GPRESSURE: 43320500 153.846 -92.7401 -279.595 67.8693 -157.539 194.245 -77.4381 157.046 -133.671 PRESSAVG: 43320500 18.1331 -48.5688 26.0716 -48.5688 -17.5664 59.2803 26.0716 59.2803 5.98094 GPRESSAVG: 43320500 17.1162 -50.102 26.8186 -44.4226 -16.7931 59.343 24.3701 61.9813 7.51261 TIMING: 43320500 CPU: 20362.1, 0.0084547/step Wall: 20362.1, 0.0084547/step, 15.687 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43320500 1895.1924 10365.9752 6863.9026 85.3225 -67770.7285 -615.4101 0.0000 0.0000 22057.4712 -27118.2748 311.7053 -49175.7460 -26941.4340 310.5982 -57.5074 -45.7878 310356.3447 2.1826 2.6119 PRESSURE: 43321000 271.374 -370.371 48.0773 -370.371 513.154 366.97 48.0773 366.97 305.856 GPRESSURE: 43321000 349.762 -244.682 -48.936 -356.537 401.638 414.692 112.123 463.739 387.07 PRESSAVG: 43321000 58.5544 -11.9772 -51.3309 -11.9772 10.6455 66.1916 -51.3309 66.1916 22.9506 GPRESSAVG: 43321000 59.7901 -10.8079 -50.7632 -13.5928 11.9141 67.0164 -50.9399 67.3234 23.0263 TIMING: 43321000 CPU: 20366.3, 0.00839829/step Wall: 20366.3, 0.00839829/step, 15.5812 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43321000 1858.4864 10334.4257 6830.5527 79.5563 -67699.0799 -608.2132 0.0000 0.0000 21982.4085 -27221.8636 310.6445 -49204.2722 -27047.0401 311.2445 363.4613 379.4903 309623.4777 30.7168 31.5768 PRESSURE: 43321500 250.484 116.954 -30.126 116.954 -82.1005 -204.861 -30.126 -204.861 -461.722 GPRESSURE: 43321500 384.063 98.7149 -20.6767 142.837 -148.515 -226.827 -278.461 -145.493 -414.812 PRESSAVG: 43321500 42.715 19.0274 2.02357 19.0274 8.83474 75.2852 2.02357 75.2852 8.5107 GPRESSAVG: 43321500 43.4742 19.158 1.63573 20.9483 8.97602 74.8549 2.76265 75.7381 8.01822 TIMING: 43321500 CPU: 20370.5, 0.0083968/step Wall: 20370.5, 0.0083968/step, 15.5772 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43321500 1829.6752 10382.2050 6912.8949 75.8940 -67757.1787 -562.0257 0.0000 0.0000 21846.7035 -27271.8317 308.7268 -49118.5352 -27098.7433 310.3811 -97.7795 -59.7547 310547.7171 20.0202 20.1561 LDB: ============= START OF LOAD BALANCING ============== 20376.1 LDB: ============== END OF LOAD BALANCING =============== 20376.1 LDB: =============== DONE WITH MIGRATION ================ 20376.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20376.5 LDB: Largest compute 2951 load 0.039162 is 13.2% of average load 0.297004 LDB: Average compute 0.010221 is 3.4% of average load 0.297004 LDB: TIME 20376.5 LOAD: AVG 0.297004 MAX 0.320159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20376.5 LOAD: AVG 0.297004 MAX 0.320159 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20376.5 LOAD: AVG 0.297004 MAX 0.31317 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20376.5 LDB: =============== DONE WITH MIGRATION ================ 20376.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43322000 218.89 -365.407 -310.291 -365.407 -257.273 152.056 -310.291 152.056 -161.366 GPRESSURE: 43322000 258.058 -286.627 -292.546 -139.313 -164.295 312.433 -366.405 216.958 -211.331 PRESSAVG: 43322000 55.8917 -45.904 72.772 -45.904 -31.0911 12.1713 72.772 12.1713 -6.63199 GPRESSAVG: 43322000 56.2859 -44.6947 71.8791 -45.4504 -31.9181 12.0164 73.0844 11.0256 -4.42403 TIMING: 43322000 CPU: 20374.8, 0.0084556/step Wall: 20374.8, 0.0084556/step, 15.6851 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43322000 1944.5875 10358.1168 6836.8559 75.9184 -67941.5393 -645.4084 0.0000 0.0000 22054.9099 -27316.5592 311.6691 -49371.4691 -27135.2696 310.1961 -66.5834 -39.1895 309551.9955 6.0562 6.6479 PRESSURE: 43322500 425.207 -86.9871 90.4585 -86.9871 -205.247 -136.179 90.4585 -136.179 -170.871 GPRESSURE: 43322500 470.329 -99.6568 39.2822 -220.528 -238.867 69.1821 226.68 -305.412 -213.781 PRESSAVG: 43322500 -25.5421 -38.866 48.9194 -38.866 46.0401 36.1646 48.9194 36.1646 -10.3595 GPRESSAVG: 43322500 -22.7342 -39.2256 47.5571 -38.9372 46.5378 35.441 48.6725 35.0275 -11.3675 TIMING: 43322500 CPU: 20379, 0.00840192/step Wall: 20379, 0.00840192/step, 15.5844 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43322500 1914.6746 10309.2433 6923.8437 75.0754 -67677.9116 -608.1886 0.0000 0.0000 21955.8176 -27107.4455 310.2687 -49063.2632 -26943.1561 310.4050 16.3630 5.8936 312078.7610 3.3795 4.1453 PRESSURE: 43323000 -441.248 342.854 -200.82 342.854 171.528 -10.6096 -200.82 -10.6096 -355.961 GPRESSURE: 43323000 -388.698 448.925 -205.678 212.079 189.162 -145.398 -260.419 214.505 -391.158 PRESSAVG: 43323000 -6.10206 -43.0893 68.8096 -43.0893 -10.5693 14.2066 68.8096 14.2066 19.9133 GPRESSAVG: 43323000 -5.82028 -44.9067 68.6677 -43.1347 -10.8991 14.2296 67.6045 15.2102 21.0741 TIMING: 43323000 CPU: 20383.2, 0.00840798/step Wall: 20383.2, 0.00840798/step, 15.5945 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43323000 1867.0649 10263.0540 6852.2628 73.5004 -67445.5498 -842.4346 0.0000 0.0000 22116.9927 -27115.1097 312.5464 -49232.1024 -26944.9174 311.5637 -208.5608 -196.8979 311227.7674 1.0806 1.4516 PRESSURE: 43323500 129.318 -352.755 -65.9487 -352.755 500.844 -330.329 -65.9487 -330.329 -76.6489 GPRESSURE: 43323500 158.326 -233.636 -2.78867 -486.725 581.614 -197.175 -155.111 -102.761 -90.2923 PRESSAVG: 43323500 -30.9693 -57.1012 -23.8963 -57.1012 69.6071 -13.8233 -23.8963 -13.8233 3.31132 GPRESSAVG: 43323500 -30.1799 -56.7392 -22.8006 -56.3911 70.8676 -12.3403 -24.7448 -12.5398 2.4964 TIMING: 43323500 CPU: 20387.4, 0.0083806/step Wall: 20387.4, 0.0083806/step, 15.5425 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43323500 1870.5982 10376.6456 6895.3677 80.0188 -67736.6052 -591.5463 0.0000 0.0000 22110.4714 -26995.0496 312.4542 -49105.5211 -26818.0156 311.1800 184.5042 216.5492 311034.4636 13.9830 14.3947 LDB: ============= START OF LOAD BALANCING ============== 20389.6 LDB: ============== END OF LOAD BALANCING =============== 20389.6 LDB: =============== DONE WITH MIGRATION ================ 20389.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20389.9 LDB: Largest compute 3216 load 0.037753 is 12.7% of average load 0.296840 LDB: Average compute 0.010190 is 3.4% of average load 0.296840 LDB: TIME 20389.9 LOAD: AVG 0.29684 MAX 0.322819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20389.9 LOAD: AVG 0.29684 MAX 0.322819 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20389.9 LOAD: AVG 0.29684 MAX 0.312298 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20389.9 LDB: =============== DONE WITH MIGRATION ================ 20389.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43324000 -245.921 -352.067 -138.792 -352.067 -174.389 -36.1026 -138.792 -36.1026 76.8475 GPRESSURE: 43324000 -174.327 -316.759 -181.219 -474.871 -199.875 -90.1346 10.3899 41.6496 77.7504 PRESSAVG: 43324000 -35.9693 -44.959 11.3134 -44.959 16.1714 39.1998 11.3134 39.1998 11.0291 GPRESSAVG: 43324000 -36.6449 -47.8134 9.58938 -43.9032 16.6291 40.2936 12.7017 38.4079 13.7578 TIMING: 43324000 CPU: 20391.6, 0.00840142/step Wall: 20391.6, 0.00840142/step, 15.58 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43324000 1927.0847 10312.2724 6799.1954 77.9453 -67648.9933 -585.3796 0.0000 0.0000 21823.2442 -27294.6308 308.3953 -49117.8750 -27121.4423 311.3888 -114.4875 -98.8171 312376.9312 -2.9229 -2.0860 PRESSURE: 43324500 -429.738 145.192 -345.859 145.192 -0.065896 313.669 -345.859 313.669 341.317 GPRESSURE: 43324500 -281.311 78.3224 -205.578 269.578 89.009 453.938 -396.5 390.588 186.309 PRESSAVG: 43324500 -20.1212 -57.6359 -26.2963 -57.6359 34.4409 -20.8997 -26.2963 -20.8997 2.67578 GPRESSAVG: 43324500 -19.6655 -60.0465 -24.7758 -57.8921 34.8091 -21.1688 -28.1857 -20.0691 1.98026 TIMING: 43324500 CPU: 20395.8, 0.008396/step Wall: 20395.8, 0.008396/step, 15.5687 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43324500 1852.7595 10252.9277 6812.6736 88.0465 -67587.1471 -709.2594 0.0000 0.0000 22002.8874 -27287.1119 310.9339 -49289.9993 -27113.2835 309.9482 -29.4957 -1.9977 309992.0769 5.6652 5.7080 WRITING COORDINATES TO DCD FILE AT STEP 43325000 WRITING COORDINATES TO RESTART FILE AT STEP 43325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43325000 55.7052 227.117 140.998 227.117 278.853 -46.8461 140.998 -46.8461 527.606 GPRESSURE: 43325000 40.6747 162.189 240.404 203.177 307.667 -25.9782 103.93 -76.9224 588.713 PRESSAVG: 43325000 -55.6746 -5.73471 18.5661 -5.73471 15.4295 41.2825 18.5661 41.2825 -12.9875 GPRESSAVG: 43325000 -56.0124 -5.31715 18.5555 -7.0488 16.4154 42.614 18.6598 40.6366 -13.9359 TIMING: 43325000 CPU: 20400, 0.00846084/step Wall: 20400, 0.00846084/step, 15.6878 hours remaining, 3845.140625 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: 43325000 1847.4878 10330.9749 6794.9680 69.7536 -67749.4301 -616.3202 0.0000 0.0000 22214.3040 -27108.2619 313.9215 -49322.5660 -26933.5601 309.7958 287.3877 312.3516 311258.8415 -17.7442 -17.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43325000 LDB: ============= START OF LOAD BALANCING ============== 20403.1 LDB: ============== END OF LOAD BALANCING =============== 20403.1 LDB: =============== DONE WITH MIGRATION ================ 20403.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20403.4 LDB: Largest compute 952 load 0.038985 is 13.1% of average load 0.296751 LDB: Average compute 0.010205 is 3.4% of average load 0.296751 LDB: TIME 20403.4 LOAD: AVG 0.296751 MAX 0.315402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20403.4 LOAD: AVG 0.296751 MAX 0.315402 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20403.4 LOAD: AVG 0.296751 MAX 0.312903 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20403.4 LDB: =============== DONE WITH MIGRATION ================ 20403.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43325500 99.1562 -91.9229 366.303 -91.9229 -538.388 -79.1634 366.303 -79.1634 505.642 GPRESSURE: 43325500 233.895 -39.0165 197.028 -1.1164 -659.232 51.3823 276.42 -97.7311 573.458 PRESSAVG: 43325500 -56.9374 -104.822 57.6331 -104.822 16.4961 10.6597 57.6331 10.6597 29.1197 GPRESSAVG: 43325500 -55.7693 -103.58 57.981 -103.94 15.9175 8.9843 58.6589 11.0806 30.834 TIMING: 43325500 CPU: 20404.2, 0.00838594/step Wall: 20404.2, 0.00838594/step, 15.5478 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43325500 1889.2561 10440.3997 6822.4463 84.3180 -67623.4552 -780.3318 0.0000 0.0000 22152.5677 -27014.7993 313.0491 -49167.3670 -26846.1186 310.8873 22.1368 49.3736 310451.1322 -3.7739 -3.0059 PRESSURE: 43326000 176.893 -202.98 70.4995 -202.98 -572.942 -121.529 70.4995 -121.529 78.6067 GPRESSURE: 43326000 84.3868 -348.401 211.766 -130.008 -459.721 -4.19578 48.7433 -160.225 120.122 PRESSAVG: 43326000 -24.6938 -34.561 46.02 -34.561 21.0551 19.5525 46.02 19.5525 1.64206 GPRESSAVG: 43326000 -25.2129 -35.9688 47.8954 -32.7181 23.0885 18.4693 47.8555 21.5809 0.434303 TIMING: 43326000 CPU: 20408.4, 0.0083577/step Wall: 20408.4, 0.0083577/step, 15.4942 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43326000 1906.4134 10442.9454 6794.6507 80.5358 -67671.9203 -729.5541 0.0000 0.0000 22012.5980 -27164.3311 311.0711 -49176.9291 -26998.3626 310.5063 -105.8143 -85.0708 310852.3188 -0.6655 -0.5633 PRESSURE: 43326500 -357.451 -294.076 154.245 -294.076 -497.438 110.611 154.245 110.611 112.969 GPRESSURE: 43326500 -450.552 -133.933 361.538 -240.266 -548.053 70.3276 155.711 165.547 305.988 PRESSAVG: 43326500 -16.4805 -56.7085 -8.15968 -56.7085 34.4744 21.9469 -8.15968 21.9469 21.3965 GPRESSAVG: 43326500 -15.9866 -55.554 -9.60223 -56.4446 34.3442 20.0743 -8.51711 22.3822 20.6077 TIMING: 43326500 CPU: 20412.5, 0.00834453/step Wall: 20412.5, 0.00834453/step, 15.4687 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43326500 1850.1220 10417.2422 6827.7405 85.3737 -67617.6778 -778.8579 0.0000 0.0000 21972.7271 -27243.3300 310.5077 -49216.0571 -27070.1391 310.1039 -247.3065 -230.8724 311549.6694 13.1301 12.9885 LDB: ============= START OF LOAD BALANCING ============== 20416.4 LDB: ============== END OF LOAD BALANCING =============== 20416.4 LDB: =============== DONE WITH MIGRATION ================ 20416.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20416.8 LDB: Largest compute 2945 load 0.038450 is 13.0% of average load 0.296884 LDB: Average compute 0.010201 is 3.4% of average load 0.296884 LDB: TIME 20416.8 LOAD: AVG 0.296884 MAX 0.316587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20416.8 LOAD: AVG 0.296884 MAX 0.316587 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20416.8 LOAD: AVG 0.296884 MAX 0.312526 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20416.8 LDB: =============== DONE WITH MIGRATION ================ 20416.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43327000 8.55012 225.54 250.765 225.54 -50.4669 491.835 250.765 491.835 354.595 GPRESSURE: 43327000 -38.0229 265.053 318.862 86.3222 -42.5406 407.023 129.676 421.171 455.849 PRESSAVG: 43327000 5.413 -42.3191 40.4937 -42.3191 4.26114 -2.26896 40.4937 -2.26896 -11.9472 GPRESSAVG: 43327000 3.91623 -43.3963 39.4814 -43.9057 4.63127 -2.0007 40.5774 -1.99268 -11.1526 TIMING: 43327000 CPU: 20416.7, 0.0084005/step Wall: 20416.7, 0.0084005/step, 15.5713 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43327000 1855.3670 10432.0030 6818.7868 89.4365 -67673.8516 -692.6916 0.0000 0.0000 21968.9395 -27202.0105 310.4542 -49170.9500 -27027.7487 310.8515 104.2261 125.0953 310643.5168 -0.7577 -0.8684 PRESSURE: 43327500 107.565 202.289 96.8619 202.289 464.895 -291.603 96.8619 -291.603 -258.367 GPRESSURE: 43327500 45.4185 105.296 188.909 -32.2547 503.694 -220.851 56.546 -374.377 -239.98 PRESSAVG: 43327500 20.9255 19.3538 48.9299 19.3538 45.0185 15.235 48.9299 15.235 22.3254 GPRESSAVG: 43327500 21.0176 20.6356 48.6666 20.5525 44.2646 16.1461 48.9351 15.2878 22.449 TIMING: 43327500 CPU: 20420.9, 0.00841735/step Wall: 20420.9, 0.00841735/step, 15.6013 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43327500 1864.2152 10392.4282 6875.9163 86.4217 -67674.8001 -621.5066 0.0000 0.0000 21924.5019 -27152.8233 309.8262 -49077.3252 -26981.5729 311.1593 104.6974 103.0442 309770.5471 29.4231 29.2437 PRESSURE: 43328000 -218.103 287.395 18.329 287.395 43.253 -164.92 18.329 -164.92 187.806 GPRESSURE: 43328000 -91.9486 393.268 68.1038 453.023 -5.17418 -245.531 -223.063 44.9375 194.452 PRESSAVG: 43328000 -22.5283 -27.5752 63.8469 -27.5752 55.0613 -18.8492 63.8469 -18.8492 28.8214 GPRESSAVG: 43328000 -25.6117 -29.302 64.5021 -27.962 55.6173 -19.7246 61.4916 -17.7497 28.3666 TIMING: 43328000 CPU: 20425.2, 0.00843549/step Wall: 20425.2, 0.00843549/step, 15.6338 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43328000 1853.0045 10275.9944 6887.2341 84.6251 -67882.8837 -563.2733 0.0000 0.0000 21994.0410 -27351.2580 310.8089 -49345.2990 -27180.2753 310.3380 4.3187 32.4432 311332.8069 20.4514 19.4574 LDB: ============= START OF LOAD BALANCING ============== 20429.9 LDB: ============== END OF LOAD BALANCING =============== 20429.9 LDB: =============== DONE WITH MIGRATION ================ 20429.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20430.3 LDB: Largest compute 952 load 0.039246 is 13.2% of average load 0.296794 LDB: Average compute 0.010214 is 3.4% of average load 0.296794 LDB: TIME 20430.3 LOAD: AVG 0.296794 MAX 0.320243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20430.3 LOAD: AVG 0.296794 MAX 0.320243 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20430.3 LOAD: AVG 0.296794 MAX 0.312888 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20430.3 LDB: =============== DONE WITH MIGRATION ================ 20430.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43328500 -108.702 183.432 161.401 183.432 -259.695 -277.733 161.401 -277.733 437.32 GPRESSURE: 43328500 49.1032 276.591 184.974 121.049 -292.533 -256.907 2.49069 -211.183 427.279 PRESSAVG: 43328500 17.6039 -21.2423 -29.6023 -21.2423 -5.36179 -42.3071 -29.6023 -42.3071 7.9331 GPRESSAVG: 43328500 15.8885 -17.8887 -31.3506 -22.7986 -6.06568 -42.2089 -27.8058 -43.4075 7.53419 TIMING: 43328500 CPU: 20429.4, 0.00843131/step Wall: 20429.4, 0.00843131/step, 15.6249 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43328500 1895.8717 10386.5919 6880.5050 88.6251 -67742.6170 -542.1681 0.0000 0.0000 22023.1530 -27010.0383 311.2203 -49033.1913 -26841.1833 311.1510 22.9744 61.2829 311502.5653 6.7251 5.7857 PRESSURE: 43329000 110.065 263.928 -27.1687 263.928 560.237 -316.335 -27.1687 -316.335 -619.782 GPRESSURE: 43329000 205.921 195.239 -87.1228 218.268 476.1 -487.978 -121.674 -253.461 -552.277 PRESSAVG: 43329000 2.20542 -35.7918 17.7565 -35.7918 8.20021 39.7649 17.7565 39.7649 32.4618 GPRESSAVG: 43329000 2.1489 -37.3055 19.904 -37.2095 7.04811 40.566 17.2076 40.3893 32.9288 TIMING: 43329000 CPU: 20433.6, 0.00837384/step Wall: 20433.6, 0.00837384/step, 15.5172 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43329000 1893.1275 10418.5617 6796.6196 79.0958 -67965.2472 -636.6322 0.0000 0.0000 22114.3070 -27300.1679 312.5084 -49414.4748 -27128.6700 310.7476 16.8397 43.2481 310798.6963 14.2891 14.0419 PRESSURE: 43329500 -73.1334 -414.573 -59.5171 -414.573 -177.514 -9.50172 -59.5171 -9.50172 -694.858 GPRESSURE: 43329500 -72.0448 -387.517 -151.251 -487.808 -296.249 -245.803 183.263 18.2937 -581.843 PRESSAVG: 43329500 -23.0932 -23.9545 22.4373 -23.9545 5.43229 11.5459 22.4373 11.5459 -14.9436 GPRESSAVG: 43329500 -22.6147 -24.3914 21.4328 -23.8038 4.71872 11.3218 22.6912 12.3124 -13.7338 TIMING: 43329500 CPU: 20437.7, 0.00835708/step Wall: 20437.7, 0.00835707/step, 15.485 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43329500 1860.2650 10371.8039 6873.5603 80.2956 -67753.7373 -764.1679 0.0000 0.0000 22039.5199 -27292.4604 311.4516 -49331.9803 -27116.9568 310.0798 -315.1682 -316.7123 312021.1499 -10.8682 -10.5433 LDB: ============= START OF LOAD BALANCING ============== 20443.3 LDB: ============== END OF LOAD BALANCING =============== 20443.3 LDB: =============== DONE WITH MIGRATION ================ 20443.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20443.7 LDB: Largest compute 3186 load 0.037742 is 12.7% of average load 0.296887 LDB: Average compute 0.010219 is 3.4% of average load 0.296887 LDB: TIME 20443.7 LOAD: AVG 0.296887 MAX 0.31742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20443.7 LOAD: AVG 0.296887 MAX 0.31742 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20443.7 LOAD: AVG 0.296887 MAX 0.31299 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20443.7 LDB: =============== DONE WITH MIGRATION ================ 20443.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43330000 WRITING COORDINATES TO RESTART FILE AT STEP 43330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43330000 -215.229 219.875 -71.88 219.875 63.5479 -195.755 -71.88 -195.755 184.894 GPRESSURE: 43330000 -137.424 253.715 -121.731 230.538 138.954 -191.706 -92.1343 -110.531 90.4926 PRESSAVG: 43330000 45.0205 -18.872 -21.1118 -18.872 7.00206 -68.0968 -21.1118 -68.0968 12.227 GPRESSAVG: 43330000 45.9284 -19.2419 -21.4564 -16.3743 4.22176 -66.9595 -21.671 -69.0719 12.3306 TIMING: 43330000 CPU: 20442, 0.00842424/step Wall: 20442, 0.00842424/step, 15.6082 hours remaining, 3845.140625 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: 43330000 1861.3945 10253.5102 6886.2685 81.5651 -67737.3307 -700.5360 0.0000 0.0000 21971.3275 -27383.8008 310.4879 -49355.1283 -27217.1374 309.5704 11.0712 30.6741 310718.4377 21.4165 20.8269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43330000 PRESSURE: 43330500 -121.544 48.0635 85.5939 48.0635 -318.164 -356.69 85.5939 -356.69 26.3055 GPRESSURE: 43330500 -71.8437 16.5522 343.484 -158.246 -300.742 -287.356 -64.7163 -344.858 75.7932 PRESSAVG: 43330500 26.2208 -30.4681 -35.4196 -30.4681 -20.0792 -34.3333 -35.4196 -34.3333 33.8999 GPRESSAVG: 43330500 26.5197 -31.1945 -36.5765 -32.1461 -18.7453 -32.6516 -37.4159 -35.5557 34.2904 TIMING: 43330500 CPU: 20446.1, 0.00835798/step Wall: 20446.1, 0.00835798/step, 15.4843 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43330500 1839.2863 10384.1740 6852.6662 89.9530 -67473.4038 -826.5656 0.0000 0.0000 21766.4092 -27367.4808 307.5921 -49133.8900 -27198.4853 308.5571 -137.8007 -98.9307 312295.2931 13.3472 14.0216 PRESSURE: 43331000 -90.8212 208.011 79.4872 208.011 -347.716 -284.636 79.4872 -284.636 495.797 GPRESSURE: 43331000 -36.5259 343.021 94.4175 135.278 -288.725 -365.33 -68.0094 -282.187 358.214 PRESSAVG: 43331000 -12.9761 -74.0277 -66.311 -74.0277 -6.50406 -21.2188 -66.311 -21.2188 -27.4802 GPRESSAVG: 43331000 -11.3884 -75.1218 -67.178 -72.5071 -4.48177 -22.2128 -64.0336 -22.7956 -28.8988 TIMING: 43331000 CPU: 20450.3, 0.00836727/step Wall: 20450.3, 0.00836727/step, 15.5004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43331000 1864.7123 10322.1319 6882.2064 81.8179 -67871.3852 -634.3752 0.0000 0.0000 21916.8641 -27438.0279 309.7183 -49354.8920 -27261.5903 309.5977 19.0867 10.9877 310899.6600 -15.6535 -14.9230 PRESSURE: 43331500 20.6723 69.1866 219.343 69.1866 -25.3623 -72.4478 219.343 -72.4478 362.294 GPRESSURE: 43331500 24.4941 94.0013 230.295 -10.916 49.8287 -230.646 310.889 -47.0931 302.684 PRESSAVG: 43331500 20.3553 -71.6796 24.5252 -71.6796 7.20808 15.7136 24.5252 15.7136 11.457 GPRESSAVG: 43331500 20.1367 -73.5027 23.9589 -72.2736 5.2667 14.9815 24.7481 17.9378 12.1887 TIMING: 43331500 CPU: 20454.6, 0.00846863/step Wall: 20454.6, 0.00846863/step, 15.687 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43331500 1881.8323 10377.0862 6812.6154 96.0214 -67849.3181 -477.6196 0.0000 0.0000 21919.0925 -27240.2900 309.7498 -49159.3825 -27066.3578 310.2899 119.2014 125.6688 312076.4805 13.0068 12.5307 LDB: ============= START OF LOAD BALANCING ============== 20456.8 LDB: ============== END OF LOAD BALANCING =============== 20456.8 LDB: =============== DONE WITH MIGRATION ================ 20456.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20457.1 LDB: Largest compute 754 load 0.036904 is 12.5% of average load 0.295830 LDB: Average compute 0.010190 is 3.4% of average load 0.295830 LDB: TIME 20457.1 LOAD: AVG 0.29583 MAX 0.317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20457.1 LOAD: AVG 0.29583 MAX 0.317 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20457.1 LOAD: AVG 0.29583 MAX 0.311146 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20457.1 LDB: =============== DONE WITH MIGRATION ================ 20457.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43332000 -379.974 74.2431 -28.642 74.2431 -364.143 265.114 -28.642 265.114 -335.499 GPRESSURE: 43332000 -327.565 214.596 -40.8366 -16.4615 -412.292 278.165 126.678 281.805 -277.504 PRESSAVG: 43332000 29.9544 -55.4421 -5.51184 -55.4421 -46.1394 28.5613 -5.51184 28.5613 7.25974 GPRESSAVG: 43332000 30.7318 -54.2436 -5.77073 -56.5698 -44.0069 29.3875 -6.1737 29.1831 6.91114 TIMING: 43332000 CPU: 20458.7, 0.00836841/step Wall: 20458.7, 0.00836841/step, 15.5002 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43332000 1886.1681 10333.1750 6785.6654 86.5948 -67919.1141 -575.8800 0.0000 0.0000 21985.0085 -27418.3824 310.6813 -49403.3909 -27246.8135 309.7529 -359.8720 -339.1202 312862.2154 -2.9751 -2.1213 PRESSURE: 43332500 -16.1159 45.3277 -473.312 45.3277 170.863 170.184 -473.312 170.184 560.09 GPRESSURE: 43332500 61.8677 160.343 -383.594 236.13 63.7629 219.457 -211.13 2.64699 616.589 PRESSAVG: 43332500 -52.0241 -41.9086 -19.9949 -41.9086 54.4227 5.65721 -19.9949 5.65721 1.06256 GPRESSAVG: 43332500 -50.996 -40.9785 -19.4644 -43.6279 53.9512 5.95031 -19.3042 6.21791 1.33753 TIMING: 43332500 CPU: 20462.9, 0.00831219/step Wall: 20462.9, 0.00831219/step, 15.3949 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43332500 1860.2953 10407.8674 6834.4270 78.7434 -67862.1759 -593.0077 0.0000 0.0000 21989.3910 -27284.4595 310.7432 -49273.8505 -27103.8508 309.9456 238.2789 247.4064 312037.1026 1.1537 1.4309 PRESSURE: 43333000 244.045 -182.408 -169.482 -182.408 -767.763 -197.866 -169.482 -197.866 279.135 GPRESSURE: 43333000 238.374 -210.782 -175.046 -124.965 -751.286 -173.438 -116.087 -185.124 283.396 PRESSAVG: 43333000 17.0181 -11.2514 -46.136 -11.2514 -18.7685 -42.8332 -46.136 -42.8332 31.8677 GPRESSAVG: 43333000 17.5544 -13.4158 -46.2469 -7.91506 -19.368 -43.5275 -44.7939 -43.4098 31.2448 TIMING: 43333000 CPU: 20467, 0.00830527/step Wall: 20467, 0.00830527/step, 15.3809 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43333000 1878.6354 10407.0577 6888.6126 74.4642 -67815.9168 -614.8649 0.0000 0.0000 22085.5603 -27096.4515 312.1022 -49182.0118 -26916.5798 310.1785 -81.5275 -76.5056 312771.8633 10.0391 9.8104 LDB: ============= START OF LOAD BALANCING ============== 20470.1 LDB: ============== END OF LOAD BALANCING =============== 20470.1 LDB: =============== DONE WITH MIGRATION ================ 20470.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20470.5 LDB: Largest compute 3216 load 0.037441 is 12.7% of average load 0.295748 LDB: Average compute 0.010163 is 3.4% of average load 0.295748 LDB: TIME 20470.5 LOAD: AVG 0.295748 MAX 0.319794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20470.5 LOAD: AVG 0.295748 MAX 0.319794 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20470.5 LOAD: AVG 0.295748 MAX 0.311227 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20470.5 LDB: =============== DONE WITH MIGRATION ================ 20470.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43333500 130.594 -495.589 -253.139 -495.589 -412.107 194.523 -253.139 194.523 -130.709 GPRESSURE: 43333500 207.993 -330.418 -206.502 -638.796 -402.911 95.5298 -192.529 243.119 -175.351 PRESSAVG: 43333500 -29.4413 -58.1472 0.0845271 -58.1472 -32.5673 -0.542504 0.0845271 -0.542504 1.70524 GPRESSAVG: 43333500 -28.406 -58.065 -0.427642 -59.4328 -32.3649 3.79558 1.01651 -1.55691 1.6194 TIMING: 43333500 CPU: 20471.2, 0.00838917/step Wall: 20471.2, 0.00838917/step, 15.5351 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43333500 1838.8718 10432.6155 6822.4111 88.0227 -67779.4383 -538.6800 0.0000 0.0000 21879.3499 -27256.8474 309.1881 -49136.1973 -27082.2255 310.4711 -137.4074 -123.4230 313128.9789 -20.1011 -19.7171 PRESSURE: 43334000 -547.327 -26.1569 -50.9795 -26.1569 45.1542 348.637 -50.9795 348.637 -224.144 GPRESSURE: 43334000 -428.802 -90.9183 58.2854 89.8503 -213.055 455.071 32.8826 233.427 -88.1023 PRESSAVG: 43334000 -16.952 -16.2585 45.7741 -16.2585 -14.1977 37.7391 45.7741 37.7391 -12.6396 GPRESSAVG: 43334000 -16.1551 -17.8213 46.76 -15.04 -14.002 40.5723 46.3116 36.769 -12.6812 TIMING: 43334000 CPU: 20475.4, 0.00830371/step Wall: 20475.4, 0.00830371/step, 15.3757 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43334000 1881.7192 10495.6786 6906.6775 70.6152 -67811.0193 -519.5992 0.0000 0.0000 21901.1153 -27074.8128 309.4957 -48975.9281 -26896.8794 309.9400 -242.1054 -243.3198 312697.1962 -14.5964 -14.2794 PRESSURE: 43334500 3.73483 -55.7552 -176.518 -55.7552 -35.5783 -16.5722 -176.518 -16.5722 -460.344 GPRESSURE: 43334500 -17.5532 -154.559 -303.308 -88.6182 60.537 -50.3259 -140.682 118.921 -470.687 PRESSAVG: 43334500 -13.4928 -6.54171 8.60844 -6.54171 56.8159 0.319837 8.60844 0.319837 14.1968 GPRESSAVG: 43334500 -14.638 -5.93758 7.12673 -8.07078 57.9474 -0.124708 7.4 3.24135 13.6957 TIMING: 43334500 CPU: 20479.6, 0.00831715/step Wall: 20479.6, 0.00831715/step, 15.3994 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43334500 1854.0258 10462.7351 6782.5711 88.3043 -68046.4146 -424.6528 0.0000 0.0000 21884.5421 -27398.8891 309.2615 -49283.4311 -27229.3447 310.9475 -164.0625 -142.5678 313573.0057 19.1733 19.0017 LDB: ============= START OF LOAD BALANCING ============== 20483.5 LDB: ============== END OF LOAD BALANCING =============== 20483.5 LDB: =============== DONE WITH MIGRATION ================ 20483.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20483.8 LDB: Largest compute 132 load 0.036211 is 12.3% of average load 0.295553 LDB: Average compute 0.010143 is 3.4% of average load 0.295553 LDB: TIME 20483.8 LOAD: AVG 0.295553 MAX 0.319397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20483.8 LOAD: AVG 0.295553 MAX 0.319397 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20483.8 LOAD: AVG 0.295553 MAX 0.311307 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20483.8 LDB: =============== DONE WITH MIGRATION ================ 20483.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43335000 WRITING COORDINATES TO RESTART FILE AT STEP 43335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43335000 167.386 355.278 -120.954 355.278 50.2995 -253.483 -120.954 -253.483 358.852 GPRESSURE: 43335000 -24.9621 467.889 -168.8 300.51 -5.52564 -225.168 -0.514797 -330.543 587.103 PRESSAVG: 43335000 -92.4551 12.8002 45.7559 12.8002 83.3255 -67.7247 45.7559 -67.7247 19.9097 GPRESSAVG: 43335000 -94.4074 12.6446 46.4227 14.3993 83.3758 -68.3887 46.0458 -67.7656 21.6202 TIMING: 43335000 CPU: 20483.8, 0.00840474/step Wall: 20483.8, 0.00840474/step, 15.5604 hours remaining, 3845.140625 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: 43335000 1867.2882 10425.1044 6816.0374 84.1321 -68093.0403 -458.6508 0.0000 0.0000 22018.0990 -27341.0300 311.1489 -49359.1290 -27173.1370 308.7696 192.1791 185.5383 310537.5302 3.5934 3.5295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43335000 PRESSURE: 43335500 -498.708 -145.403 93.1354 -145.403 -383.179 515.801 93.1354 515.801 441.435 GPRESSURE: 43335500 -402.781 -224.102 204.897 -155.235 -381.077 421.951 50.3486 398.06 431.087 PRESSAVG: 43335500 14.3587 -33.3931 112.015 -33.3931 -35.5148 33.3692 112.015 33.3692 5.24279 GPRESSAVG: 43335500 15.335 -33.4808 111.966 -33.8217 -34.0829 33.1878 113.49 34.4309 4.09453 TIMING: 43335500 CPU: 20487.9, 0.00835861/step Wall: 20487.9, 0.00835861/step, 15.4739 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43335500 1928.6309 10326.9815 6789.7393 67.6865 -67632.5298 -668.8363 0.0000 0.0000 22138.5547 -27049.7732 312.8511 -49188.3279 -26886.3338 310.4231 -146.8172 -117.5904 311292.2914 -5.3044 -4.8845 PRESSURE: 43336000 375.702 -230.247 -89.3576 -230.247 -291.377 -684.991 -89.3576 -684.991 249.572 GPRESSURE: 43336000 326.533 -139.108 -19.036 43.7996 -246.983 -536.908 -257.502 -547.334 316.831 PRESSAVG: 43336000 21.0052 38.4796 97.1641 38.4796 -34.9152 17.8322 97.1641 17.8322 8.91081 GPRESSAVG: 43336000 20.4656 39.0809 98.101 38.5912 -35.643 20.1015 93.9044 16.9921 8.30514 TIMING: 43336000 CPU: 20492.1, 0.00841498/step Wall: 20492.1, 0.00841498/step, 15.5771 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43336000 1845.5722 10418.3752 6849.4260 86.8237 -67733.7774 -584.4224 0.0000 0.0000 21949.9875 -27168.0152 310.1864 -49118.0027 -27005.6034 311.3733 111.2994 132.1269 312253.5698 -1.6664 -2.2908 LDB: ============= START OF LOAD BALANCING ============== 20496.9 LDB: ============== END OF LOAD BALANCING =============== 20496.9 LDB: =============== DONE WITH MIGRATION ================ 20496.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20497.2 LDB: Largest compute 1378 load 0.037282 is 12.5% of average load 0.297105 LDB: Average compute 0.010236 is 3.4% of average load 0.297105 LDB: TIME 20497.2 LOAD: AVG 0.297105 MAX 0.330933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20497.2 LOAD: AVG 0.297105 MAX 0.330933 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20497.2 LOAD: AVG 0.297105 MAX 0.31327 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20497.2 LDB: =============== DONE WITH MIGRATION ================ 20497.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43336500 -192.542 -103.539 -196.519 -103.539 46.7697 445.647 -196.519 445.647 317.135 GPRESSURE: 43336500 -90.0287 -12.8323 -123.416 -228.666 54.6559 473.94 -220.137 172.944 265.035 PRESSAVG: 43336500 71.2794 23.1647 9.15477 23.1647 19.9467 -27.2631 9.15477 -27.2631 -32.8922 GPRESSAVG: 43336500 70.6293 23.6073 7.74129 24.8208 22.546 -27.7144 11.0704 -26.5606 -33.4752 TIMING: 43336500 CPU: 20496.3, 0.00841126/step Wall: 20496.3, 0.00841126/step, 15.569 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43336500 1908.7307 10485.8368 6830.6284 90.5143 -67736.6671 -611.2572 0.0000 0.0000 21944.5796 -27087.6345 310.1099 -49032.2141 -26916.0700 311.3965 57.1208 76.5539 311315.2501 19.4446 19.9001 PRESSURE: 43337000 -41.0353 -41.7528 -9.25033 -41.7528 79.3104 -46.1643 -9.25033 -46.1643 171.96 GPRESSURE: 43337000 -24.5089 -36.1896 -14.9865 -12.2632 138.55 -15.2229 -80.4142 -26.445 162.4 PRESSAVG: 43337000 38.611 -17.9209 -66.3635 -17.9209 -5.38148 60.1605 -66.3635 60.1605 -27.111 GPRESSAVG: 43337000 40.0666 -16.9044 -65.7356 -17.2616 -7.06727 61.0895 -68.3383 58.9453 -24.9844 TIMING: 43337000 CPU: 20500.5, 0.00836742/step Wall: 20500.5, 0.00836742/step, 15.4867 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43337000 1853.8338 10292.3817 6882.9140 96.3057 -67869.2916 -572.0436 0.0000 0.0000 21955.0117 -27360.8882 310.2574 -49315.8999 -27182.1742 310.7645 70.0785 92.1473 312117.3442 2.0395 2.6717 PRESSURE: 43337500 284.88 62.4146 272.404 62.4146 261.93 152.037 272.404 152.037 618.649 GPRESSURE: 43337500 261.601 -88.8835 81.7279 21.082 351.794 89.3004 117.619 288.981 606.634 PRESSAVG: 43337500 13.7477 -17.5623 1.43955 -17.5623 8.29602 46.9266 1.43955 46.9266 -23.2386 GPRESSAVG: 43337500 13.3595 -18.8242 1.60407 -17.9272 7.86107 44.8784 0.792216 47.1432 -22.388 TIMING: 43337500 CPU: 20504.7, 0.00840503/step Wall: 20504.7, 0.00840503/step, 15.5551 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43337500 1858.6263 10329.8545 6835.4404 90.0660 -68177.3004 -349.8304 0.0000 0.0000 21989.8863 -27423.2573 310.7502 -49413.1435 -27258.5308 309.3998 388.4862 406.6765 310259.9942 -0.3983 -0.3891 LDB: ============= START OF LOAD BALANCING ============== 20510.3 LDB: ============== END OF LOAD BALANCING =============== 20510.3 LDB: =============== DONE WITH MIGRATION ================ 20510.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20510.7 LDB: Largest compute 754 load 0.038045 is 12.8% of average load 0.296734 LDB: Average compute 0.010196 is 3.4% of average load 0.296734 LDB: TIME 20510.7 LOAD: AVG 0.296734 MAX 0.319439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20510.7 LOAD: AVG 0.296734 MAX 0.319439 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20510.7 LOAD: AVG 0.296734 MAX 0.312738 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20510.7 LDB: =============== DONE WITH MIGRATION ================ 20510.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43338000 -101.805 426.631 -95.9652 426.631 -239.476 -431.517 -95.9652 -431.517 -99.5473 GPRESSURE: 43338000 -97.3026 315.035 -74.5214 418.066 -284.841 -448.128 -28.8395 -463.44 96.6202 PRESSAVG: 43338000 12.4957 26.0161 -65.8907 26.0161 11.8804 -15.8585 -65.8907 -15.8585 3.92058 GPRESSAVG: 43338000 12.9133 26.5376 -63.765 24.3678 12.6761 -14.2341 -64.8606 -15.9585 3.13003 TIMING: 43338000 CPU: 20509, 0.00844487/step Wall: 20509, 0.00844487/step, 15.6277 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43338000 1853.8458 10412.8951 6859.9712 79.1524 -67952.2379 -482.7297 0.0000 0.0000 21966.2156 -27262.8876 310.4157 -49229.1031 -27092.7300 309.8140 -146.9427 -95.1744 310701.9139 9.4322 9.5731 PRESSURE: 43338500 506.994 566.027 316.619 566.027 756.101 396.23 316.619 396.23 200.124 GPRESSURE: 43338500 580.72 425.588 375.816 451.619 614.31 287.093 122.75 400.712 249.928 PRESSAVG: 43338500 -2.89547 34.3806 -6.36658 34.3806 -9.39978 -6.02027 -6.36658 -6.02027 0.0934665 GPRESSAVG: 43338500 -2.43748 33.0297 -7.76859 34.3569 -10.201 -7.08764 -6.75758 -6.61882 1.0489 TIMING: 43338500 CPU: 20513.1, 0.0083478/step Wall: 20513.1, 0.0083478/step, 15.4469 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43338500 1874.9156 10417.1061 6839.7941 78.4567 -68004.5593 -619.0801 0.0000 0.0000 21910.0575 -27503.3095 309.6221 -49413.3670 -27335.3157 310.0638 487.7399 481.6527 309839.1976 -4.0673 -3.8632 PRESSURE: 43339000 257.443 -117.261 -477.468 -117.261 92.1315 -623.36 -477.468 -623.36 -220.115 GPRESSURE: 43339000 186.998 -302.184 -319.374 62.2827 68.4649 -572.515 -414.268 -512.715 -63.9931 PRESSAVG: 43339000 31.1454 -11.0897 27.9387 -11.0897 20.6035 -47.5077 27.9387 -47.5077 4.31993 GPRESSAVG: 43339000 31.5716 -12.4221 27.7825 -10.0975 19.0138 -47.5893 28.3375 -47.8571 3.69643 TIMING: 43339000 CPU: 20517.3, 0.00837348/step Wall: 20517.3, 0.00837348/step, 15.4933 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43339000 1867.5916 10361.2335 6865.2098 95.2842 -67755.0738 -629.2948 0.0000 0.0000 21967.5981 -27227.4515 310.4352 -49195.0496 -27057.5989 310.3044 43.1533 63.8232 310099.3753 18.6896 18.0939 PRESSURE: 43339500 61.2927 71.9533 282.962 71.9533 490.54 -286.853 282.962 -286.853 -95.6657 GPRESSURE: 43339500 62.2149 31.1594 284.837 95.3519 524.954 -302.998 484.293 134.92 -112.178 PRESSAVG: 43339500 20.1476 -23.6805 45.2842 -23.6805 4.82867 21.1075 45.2842 21.1075 22.8824 GPRESSAVG: 43339500 22.4526 -23.0293 44.8836 -24.7271 3.04213 20.097 46.584 21.7355 23.4308 TIMING: 43339500 CPU: 20521.6, 0.00847355/step Wall: 20521.6, 0.00847355/step, 15.6772 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43339500 1879.7891 10426.7626 6809.6791 78.9531 -67776.5494 -579.2913 0.0000 0.0000 21946.9277 -27213.7290 310.1431 -49160.6567 -27047.7451 310.1540 152.0556 158.3301 310244.6798 15.9529 16.3085 LDB: ============= START OF LOAD BALANCING ============== 20523.8 LDB: ============== END OF LOAD BALANCING =============== 20523.8 LDB: =============== DONE WITH MIGRATION ================ 20523.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20524.1 LDB: Largest compute 138 load 0.041875 is 14.1% of average load 0.297223 LDB: Average compute 0.010222 is 3.4% of average load 0.297223 LDB: TIME 20524.1 LOAD: AVG 0.297223 MAX 0.31996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20524.1 LOAD: AVG 0.297223 MAX 0.31996 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20524.1 LOAD: AVG 0.297223 MAX 0.313342 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20524.1 LDB: =============== DONE WITH MIGRATION ================ 20524.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43340000 WRITING COORDINATES TO RESTART FILE AT STEP 43340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43340000 -176.722 53.445 -414.259 53.445 51.0062 -220.909 -414.259 -220.909 255.411 GPRESSURE: 43340000 -80.1715 49.2746 -176.99 45.7819 -45.687 -243.483 -619.624 -183.143 218.464 PRESSAVG: 43340000 3.37556 -43.6086 52.3576 -43.6086 -53.9792 -43.4782 52.3576 -43.4782 -11.7681 GPRESSAVG: 43340000 2.81439 -43.455 52.7604 -42.8248 -53.6387 -42.5709 51.8675 -43.4448 -12.2438 TIMING: 43340000 CPU: 20525.8, 0.00846655/step Wall: 20525.8, 0.00846655/step, 15.6631 hours remaining, 3845.140625 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: 43340000 1871.6715 10421.9990 6842.5913 78.7441 -67744.5851 -663.8492 0.0000 0.0000 22128.7743 -27064.6540 312.7129 -49193.4283 -26894.4715 311.7174 43.2316 30.8685 310271.8812 -20.7906 -21.0227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43340000 PRESSURE: 43340500 214.602 324.616 -214.783 324.616 104.454 143.103 -214.783 143.103 -326.513 GPRESSURE: 43340500 240.444 89.0386 -155.651 358.345 40.3852 194.664 -267.47 380.44 -218.207 PRESSAVG: 43340500 4.02876 -70.5142 -8.33007 -70.5142 -31.3859 41.3176 -8.33007 41.3176 32.6537 GPRESSAVG: 43340500 3.65734 -73.0496 -6.99541 -69.9227 -30.896 42.1937 -7.89616 42.3041 31.2476 TIMING: 43340500 CPU: 20530, 0.00840717/step Wall: 20530, 0.00840716/step, 15.5521 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43340500 1828.9572 10297.3917 6844.1816 83.5622 -67902.8555 -590.4881 0.0000 0.0000 22097.4079 -27341.8430 312.2696 -49439.2509 -27167.8805 310.0634 -2.4855 20.8741 310931.6906 1.7655 1.3363 PRESSURE: 43341000 -10.5502 86.4032 -206.931 86.4032 469.691 104.114 -206.931 104.114 478.021 GPRESSURE: 43341000 161.732 10.9719 -272.227 78.0561 487.39 12.8808 -153.527 125.867 379.097 PRESSAVG: 43341000 26.5035 -15.7052 -57.5622 -15.7052 3.5417 56.8749 -57.5622 56.8749 -10.453 GPRESSAVG: 43341000 25.6832 -14.0902 -58.4824 -17.3548 3.96245 54.3972 -57.9821 56.1283 -11.1326 TIMING: 43341000 CPU: 20534.2, 0.00834837/step Wall: 20534.2, 0.00834836/step, 15.4421 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43341000 1801.9536 10386.1408 6843.5924 85.0548 -67783.1377 -603.6610 0.0000 0.0000 21930.8303 -27339.2268 309.9156 -49270.0571 -27171.4276 310.0645 312.3873 342.7396 311628.1325 6.5307 6.1710 LDB: ============= START OF LOAD BALANCING ============== 20537.2 LDB: ============== END OF LOAD BALANCING =============== 20537.2 LDB: =============== DONE WITH MIGRATION ================ 20537.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20537.6 LDB: Largest compute 144 load 0.038212 is 12.9% of average load 0.296778 LDB: Average compute 0.010197 is 3.4% of average load 0.296778 LDB: TIME 20537.6 LOAD: AVG 0.296778 MAX 0.320787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20537.6 LOAD: AVG 0.296778 MAX 0.320787 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20537.6 LOAD: AVG 0.296778 MAX 0.312766 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20537.6 LDB: =============== DONE WITH MIGRATION ================ 20537.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43341500 92.0688 -342.268 -110.444 -342.268 497.946 383.807 -110.444 383.807 1049.63 GPRESSURE: 43341500 115.833 -401.599 -253.657 -178.431 651.975 364.519 -18.1898 268.885 964.932 PRESSAVG: 43341500 49.8065 -46.2121 -32.8268 -46.2121 -84.5746 93.3708 -32.8268 93.3708 14.7669 GPRESSAVG: 43341500 48.5259 -46.0132 -34.5693 -46.7966 -83.9733 94.6058 -34.1534 92.9641 15.4061 TIMING: 43341500 CPU: 20538.4, 0.00842032/step Wall: 20538.4, 0.00842033/step, 15.5741 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43341500 1855.4776 10450.7522 6849.0683 78.0340 -67715.8246 -593.0434 0.0000 0.0000 21820.0359 -27255.5001 308.3499 -49075.5360 -27074.8308 309.6244 546.5487 577.5799 310716.7480 -6.6670 -6.6805 PRESSURE: 43342000 300.111 -115.824 326.184 -115.824 412.8 142.304 326.184 142.304 -360.305 GPRESSURE: 43342000 395.054 83.7416 199.124 69.8223 248.079 -78.1651 302.948 2.19244 -285.832 PRESSAVG: 43342000 67.6384 -22.0468 -13.6994 -22.0468 -67.0976 2.82062 -13.6994 2.82062 -16.5806 GPRESSAVG: 43342000 68.2954 -22.4716 -12.4081 -20.1143 -66.498 1.26047 -15.4166 3.44754 -15.1503 TIMING: 43342000 CPU: 20542.5, 0.00833132/step Wall: 20542.5, 0.00833132/step, 15.4083 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43342000 1907.0332 10333.0426 6851.7888 83.6743 -67543.7060 -640.1385 0.0000 0.0000 22029.6113 -26978.6943 311.3116 -49008.3056 -26810.8170 310.2646 117.5352 119.1007 312521.2549 -5.3466 -4.4510 PRESSURE: 43342500 -248.347 -302.319 14.2406 -302.319 -287.916 -253.125 14.2406 -253.125 -313.649 GPRESSURE: 43342500 -125.187 -325.832 8.39536 -165.255 -325.357 -186.194 -13.5139 -247.731 -312.466 PRESSAVG: 43342500 63.301 -32.3771 12.8809 -32.3771 -14.7556 -31.1042 12.8809 -31.1042 -12.0243 GPRESSAVG: 43342500 63.8725 -31.3891 14.3112 -33.0027 -13.607 -31.6792 11.6662 -33.2618 -11.795 TIMING: 43342500 CPU: 20546.7, 0.00838495/step Wall: 20546.7, 0.00838495/step, 15.5063 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43342500 1889.3204 10351.2263 6865.3271 69.9954 -67415.4304 -743.6285 0.0000 0.0000 21899.7138 -27083.4758 309.4759 -48983.1896 -26912.8525 310.5904 -283.3039 -254.3370 311586.8930 12.1737 12.8235 LDB: ============= START OF LOAD BALANCING ============== 20550.6 LDB: ============== END OF LOAD BALANCING =============== 20550.6 LDB: =============== DONE WITH MIGRATION ================ 20550.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20551 LDB: Largest compute 127 load 0.037421 is 12.6% of average load 0.296494 LDB: Average compute 0.010190 is 3.4% of average load 0.296494 LDB: TIME 20551 LOAD: AVG 0.296494 MAX 0.318872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20551 LOAD: AVG 0.296494 MAX 0.318872 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20551 LOAD: AVG 0.296494 MAX 0.312187 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20551 LDB: =============== DONE WITH MIGRATION ================ 20551 Info: useSync: 1 useProxySync: 0 PRESSURE: 43343000 -390.367 -333.562 -304.664 -333.562 3.99417 111.242 -304.664 111.242 83.3496 GPRESSURE: 43343000 -338.918 -291.117 -367.677 -269.089 -60.577 127.936 -40.8434 263.839 191.439 PRESSAVG: 43343000 -19.4275 -8.86678 -25.567 -8.86678 54.0582 -59.2676 -25.567 -59.2676 -17.3423 GPRESSAVG: 43343000 -18.6773 -9.27576 -25.9442 -7.66698 54.8405 -59.8404 -25.58 -60.3664 -18.2486 TIMING: 43343000 CPU: 20550.9, 0.00840601/step Wall: 20550.9, 0.00840601/step, 15.5441 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43343000 1815.8403 10305.2109 6954.8086 94.9032 -67639.1607 -705.1841 0.0000 0.0000 22019.9834 -27153.5983 311.1755 -49173.5818 -26975.6071 311.3631 -101.0076 -69.3522 311397.4321 5.7628 5.9715 PRESSURE: 43343500 -235.039 -386.736 -219.017 -386.736 682.185 -14.2924 -219.017 -14.2924 528.97 GPRESSURE: 43343500 -190.293 -63.6137 -163.013 -385.168 681.627 -40.1928 -268.529 142.14 581.513 PRESSAVG: 43343500 -46.3744 -83.5594 7.2427 -83.5594 6.33996 -115.229 7.2427 -115.229 22.354 GPRESSAVG: 43343500 -46.1669 -81.1001 8.11308 -85.4676 6.18458 -115.166 6.1969 -115.123 22.598 TIMING: 43343500 CPU: 20555.1, 0.00837549/step Wall: 20555.1, 0.00837549/step, 15.4865 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43343500 1917.7345 10348.1363 6860.2852 88.8349 -67745.6167 -546.2346 0.0000 0.0000 21985.5489 -27091.3115 310.6889 -49076.8604 -26924.1928 310.9730 325.3721 357.6157 311757.1984 -5.8935 -5.7948 PRESSURE: 43344000 -373.393 166.897 207.89 166.897 -34.4208 -23.2686 207.89 -23.2686 -171.793 GPRESSURE: 43344000 -236.93 99.7992 66.0475 286.952 -108.2 -139.038 46.6437 75.6963 -170.587 PRESSAVG: 43344000 30.3002 -91.0192 13.1489 -91.0192 22.3154 -39.5236 13.1489 -39.5236 0.490616 GPRESSAVG: 43344000 30.5482 -90.0524 11.4309 -89.9902 21.4711 -39.3956 16.0456 -38.9658 -0.502199 TIMING: 43344000 CPU: 20559.3, 0.00842435/step Wall: 20559.3, 0.00842435/step, 15.5757 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43344000 1880.5840 10253.7564 6854.8448 91.2594 -67709.1938 -800.5497 0.0000 0.0000 22182.0169 -27247.2820 313.4653 -49429.2989 -27072.4881 310.3091 -193.2022 -171.9058 312267.9675 17.7021 17.1724 LDB: ============= START OF LOAD BALANCING ============== 20564.1 LDB: ============== END OF LOAD BALANCING =============== 20564.1 LDB: =============== DONE WITH MIGRATION ================ 20564.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20564.4 LDB: Largest compute 130 load 0.039064 is 13.2% of average load 0.296928 LDB: Average compute 0.010202 is 3.4% of average load 0.296928 LDB: TIME 20564.4 LOAD: AVG 0.296928 MAX 0.322836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20564.4 LOAD: AVG 0.296928 MAX 0.322836 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20564.4 LOAD: AVG 0.296928 MAX 0.313145 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20564.4 LDB: =============== DONE WITH MIGRATION ================ 20564.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43344500 209.009 149.845 179.295 149.845 320.243 297.622 179.295 297.622 267.645 GPRESSURE: 43344500 288.092 100.767 66.7131 -45.7797 338.797 348.116 244.784 174.839 223.468 PRESSAVG: 43344500 -69.7198 -25.1157 -14.0866 -25.1157 81.9036 -10.3527 -14.0866 -10.3527 -4.31149 GPRESSAVG: 43344500 -68.9593 -22.946 -14.0324 -29.7778 81.0627 -10.6683 -16.0505 -13.2382 -5.48474 TIMING: 43344500 CPU: 20563.5, 0.00841864/step Wall: 20563.5, 0.00841864/step, 15.564 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43344500 1874.4679 10383.3809 6838.3483 85.1771 -68018.8497 -555.0745 0.0000 0.0000 22111.0894 -27281.4606 312.4630 -49392.5501 -27111.3986 310.6661 265.6325 283.4523 310246.5248 2.6241 2.2062 WRITING COORDINATES TO DCD FILE AT STEP 43345000 WRITING COORDINATES TO RESTART FILE AT STEP 43345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43345000 -565.407 -158.969 -250.822 -158.969 -404.731 575.132 -250.822 575.132 -555.772 GPRESSURE: 43345000 -461.619 -92.6341 -289.183 -51.1976 -484.249 610.344 -288.117 363.927 -586.014 PRESSAVG: 43345000 -50.1977 -38.3457 118.05 -38.3457 62.8084 55.531 118.05 55.531 -16.0587 GPRESSAVG: 43345000 -49.7638 -38.6965 117.476 -37.2483 61.4906 53.9774 120.948 56.5654 -16.6997 TIMING: 43345000 CPU: 20567.8, 0.00848623/step Wall: 20567.8, 0.00848623/step, 15.6877 hours remaining, 3845.140625 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: 43345000 1842.2920 10393.1890 6859.8901 83.0531 -67563.7353 -866.9268 0.0000 0.0000 22132.0551 -27120.1827 312.7592 -49252.2379 -26949.6496 309.9188 -508.6364 -510.6273 311103.2018 -1.1493 -1.6576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43345000 PRESSURE: 43345500 -264.689 108.93 412.62 108.93 -18.5932 -8.2844 412.62 -8.2844 -272.772 GPRESSURE: 43345500 -239.902 20.7908 365.013 -49.1308 101.242 47.9904 437.973 55.5446 -358.675 PRESSAVG: 43345500 -24.5576 -10.6641 -42.7554 -10.6641 67.0073 89.8826 -42.7554 89.8826 -8.38521 GPRESSAVG: 43345500 -26.3525 -13.1545 -41.534 -10.16 69.2946 90.7837 -42.1262 90.1082 -8.49773 TIMING: 43345500 CPU: 20572, 0.0083575/step Wall: 20572, 0.0083575/step, 15.4486 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43345500 1839.6207 10432.8833 6884.9396 83.7822 -67849.0286 -473.8373 0.0000 0.0000 21692.4741 -27389.1661 306.5473 -49081.6401 -27224.6498 310.6975 -185.3512 -165.7783 312913.7343 11.3548 11.4814 LDB: ============= START OF LOAD BALANCING ============== 20577.6 LDB: ============== END OF LOAD BALANCING =============== 20577.6 LDB: =============== DONE WITH MIGRATION ================ 20577.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20577.9 LDB: Largest compute 754 load 0.038841 is 13.1% of average load 0.297386 LDB: Average compute 0.010206 is 3.4% of average load 0.297386 LDB: TIME 20577.9 LOAD: AVG 0.297386 MAX 0.324551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20577.9 LOAD: AVG 0.297386 MAX 0.324551 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20577.9 LOAD: AVG 0.297386 MAX 0.31355 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20577.9 LDB: =============== DONE WITH MIGRATION ================ 20577.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43346000 -174.196 43.7199 194.053 43.7199 49.752 -249.453 194.053 -249.453 276.461 GPRESSURE: 43346000 -101.928 29.8982 40.0106 68.1287 162.048 -290.078 96.5397 -236.109 181.954 PRESSAVG: 43346000 -74.1722 6.59446 -61.3834 6.59446 18.2131 -38.4797 -61.3834 -38.4797 -16.8627 GPRESSAVG: 43346000 -72.6804 9.21687 -63.1693 7.33032 19.82 -38.4763 -60.4833 -39.9806 -15.505 TIMING: 43346000 CPU: 20576.2, 0.00841699/step Wall: 20576.2, 0.00841699/step, 15.5574 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43346000 1867.6154 10328.9051 6884.2376 88.9820 -67802.0321 -600.9037 0.0000 0.0000 22008.3619 -27224.8337 311.0113 -49233.1956 -27050.4375 310.0227 50.6722 80.6915 311007.6838 -24.2739 -22.7885 PRESSURE: 43346500 125.255 64.7572 -286.169 64.7572 612.999 108.122 -286.169 108.122 -250.614 GPRESSURE: 43346500 158.618 112.286 -71.3146 101.959 705.243 -49.5805 -188.605 297.559 -301.918 PRESSAVG: 43346500 -77.3473 5.01055 29.1689 5.01055 55.2429 -66.5225 29.1689 -66.5225 -31.2326 GPRESSAVG: 43346500 -78.8927 4.38423 28.84 6.03396 54.9311 -65.8444 29.8872 -64.3795 -30.8128 TIMING: 43346500 CPU: 20580.3, 0.00835243/step Wall: 20580.3, 0.00835243/step, 15.4369 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43346500 1855.9050 10191.4577 6850.8562 83.2525 -67850.9719 -608.7001 0.0000 0.0000 22078.0698 -27400.1308 311.9964 -49478.2006 -27229.7081 309.7549 162.5469 187.3144 311127.4103 -17.7790 -18.2581 PRESSURE: 43347000 212.572 -49.5158 -34.3745 -49.5158 -23.8349 259.163 -34.3745 259.163 -93.5016 GPRESSURE: 43347000 75.4991 -45.7915 -83.1466 -164.132 31.4298 330.061 -108.348 78.2375 34.9633 PRESSAVG: 43347000 -147.097 1.00141 65.9163 1.00141 145.058 -46.6847 65.9163 -46.6847 -9.8688 GPRESSAVG: 43347000 -147.496 0.744572 66.9011 0.977349 145.845 -45.9982 66.0457 -49.0386 -10.4348 TIMING: 43347000 CPU: 20584.6, 0.00844996/step Wall: 20584.6, 0.00844996/step, 15.616 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43347000 1869.8814 10371.6501 6809.0596 83.3030 -67431.0190 -816.4994 0.0000 0.0000 22019.9028 -27093.7214 311.1744 -49113.6243 -26922.5806 310.1396 31.7453 47.2974 312044.0115 -3.9692 -4.0286 PRESSURE: 43347500 -390.498 10.9747 72.6661 10.9747 459.486 -219.083 72.6661 -219.083 275.451 GPRESSURE: 43347500 -391.975 -128.199 66.0088 91.3998 593.585 -353.237 -4.46114 -247.577 191.074 PRESSAVG: 43347500 -41.2873 -28.6658 58.5619 -28.6658 -4.95067 -50.6971 58.5619 -50.6971 -23.8428 GPRESSAVG: 43347500 -40.6246 -28.1707 59.8997 -28.4092 -4.36351 -49.6812 59.6871 -49.1445 -25.3196 TIMING: 43347500 CPU: 20588.8, 0.00842215/step Wall: 20588.8, 0.00842215/step, 15.5634 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43347500 1850.6628 10303.9559 6841.1801 83.5614 -67906.5947 -346.7249 0.0000 0.0000 21930.9522 -27243.0071 309.9174 -49173.9594 -27068.8876 310.4459 114.8131 130.8946 312210.0313 -23.3602 -23.4359 LDB: ============= START OF LOAD BALANCING ============== 20591 LDB: ============== END OF LOAD BALANCING =============== 20591 LDB: =============== DONE WITH MIGRATION ================ 20591 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20591.4 LDB: Largest compute 754 load 0.038355 is 12.9% of average load 0.296573 LDB: Average compute 0.010206 is 3.4% of average load 0.296573 LDB: TIME 20591.4 LOAD: AVG 0.296573 MAX 0.334547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20591.4 LOAD: AVG 0.296573 MAX 0.334547 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20591.4 LOAD: AVG 0.296573 MAX 0.31247 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20591.4 LDB: =============== DONE WITH MIGRATION ================ 20591.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43348000 364.958 220.39 -411.624 220.39 1.38256 353.091 -411.624 353.091 -128.641 GPRESSURE: 43348000 338.529 137.361 -357.711 246.508 94.3603 298.564 -363.968 209.229 -125.295 PRESSAVG: 43348000 55.5584 -2.30147 -27.3366 -2.30147 27.7653 19.6617 -27.3366 19.6617 -0.840103 GPRESSAVG: 43348000 55.8746 -3.04675 -26.13 -1.30551 25.8084 20.0068 -29.0528 17.6658 -1.49078 TIMING: 43348000 CPU: 20593, 0.00843422/step Wall: 20593, 0.00843422/step, 15.5846 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43348000 1929.7331 10252.7900 6815.2526 70.7757 -67707.2029 -675.2709 0.0000 0.0000 21917.1009 -27396.8216 309.7216 -49313.9224 -27229.5732 309.0892 79.2331 102.5315 310426.3279 27.4945 26.7307 PRESSURE: 43348500 474.223 55.9246 -444.977 55.9246 223.657 -254.302 -444.977 -254.302 -448.787 GPRESSURE: 43348500 528.99 -72.2734 -345.936 120.039 310.342 -79.0584 -350.825 -240.356 -509.285 PRESSAVG: 43348500 -0.977031 -7.02331 -3.01032 -7.02331 -50.2472 2.05344 -3.01032 2.05344 3.48969 GPRESSAVG: 43348500 -2.48745 -6.48549 -2.83695 -8.01711 -49.0741 2.68271 -1.95312 2.10778 4.21982 TIMING: 43348500 CPU: 20597.2, 0.00838726/step Wall: 20597.2, 0.00838726/step, 15.4966 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43348500 1907.5256 10391.4884 6787.4075 85.1055 -67762.0236 -564.3125 0.0000 0.0000 21982.4210 -27172.3883 310.6447 -49154.8092 -27002.7630 310.8188 83.0312 110.0157 311806.2943 -15.9115 -15.7806 PRESSURE: 43349000 -84.9962 4.61272 174.686 4.61272 382.482 17.7986 174.686 17.7986 -467.553 GPRESSURE: 43349000 16.8171 -135.922 202.887 58.1602 383.768 -116.198 -59.6794 -17.3823 -507.613 PRESSAVG: 43349000 -29.9446 5.5878 -14.3691 5.5878 32.9784 28.4597 -14.3691 28.4597 4.71372 GPRESSAVG: 43349000 -29.8459 6.29973 -13.7209 5.85081 31.8491 26.6709 -14.0489 27.1788 3.72918 TIMING: 43349000 CPU: 20601.4, 0.00841697/step Wall: 20601.4, 0.00841697/step, 15.5504 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43349000 1841.6635 10369.1269 6877.6992 86.4935 -67709.1717 -657.8891 0.0000 0.0000 21955.3111 -27236.7664 310.2616 -49192.0775 -27067.0077 310.2472 -56.6890 -35.6759 311421.1259 2.5825 1.9108 LDB: ============= START OF LOAD BALANCING ============== 20604.5 LDB: ============== END OF LOAD BALANCING =============== 20604.5 LDB: =============== DONE WITH MIGRATION ================ 20604.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20604.8 LDB: Largest compute 138 load 0.038484 is 13.0% of average load 0.296303 LDB: Average compute 0.010175 is 3.4% of average load 0.296303 LDB: TIME 20604.8 LOAD: AVG 0.296303 MAX 0.321674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20604.8 LOAD: AVG 0.296303 MAX 0.321674 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20604.8 LOAD: AVG 0.296303 MAX 0.312094 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20604.8 LDB: =============== DONE WITH MIGRATION ================ 20604.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43349500 -142.013 118.871 -505.848 118.871 115.156 -92.4294 -505.848 -92.4294 -161.514 GPRESSURE: 43349500 -103.192 186.62 -599.433 31.1269 152.63 8.40518 -545.238 -86.2453 -201.909 PRESSAVG: 43349500 0.533188 -18.2097 13.7196 -18.2097 36.7585 20.1407 13.7196 20.1407 2.41744 GPRESSAVG: 43349500 -0.424688 -19.4086 14.521 -17.5686 38.1487 20.2698 10.6083 20.0116 4.44536 TIMING: 43349500 CPU: 20605.6, 0.00838986/step Wall: 20605.6, 0.00838986/step, 15.4991 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43349500 1875.5628 10443.6860 6882.8421 90.4004 -67546.9185 -756.6349 0.0000 0.0000 21994.3941 -27016.6680 310.8139 -49011.0622 -26846.4119 310.4249 -62.7902 -50.8237 312013.1598 13.2364 14.0565 WRITING COORDINATES TO DCD FILE AT STEP 43350000 WRITING COORDINATES TO RESTART FILE AT STEP 43350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43350000 228.952 -133.883 -125.344 -133.883 227.888 -43.5876 -125.344 -43.5876 -618.021 GPRESSURE: 43350000 256.699 -142.22 -21.8405 -171.946 153.491 -161.034 -27.7344 -70.1797 -588.09 PRESSAVG: 43350000 7.1511 -41.2307 -27.9363 -41.2307 -53.5941 21.2224 -27.9363 21.2224 16.7146 GPRESSAVG: 43350000 10.1325 -42.1509 -26.5291 -41.8413 -53.9154 22.8341 -27.4329 19.4786 15.1735 TIMING: 43350000 CPU: 20609.8, 0.00836254/step Wall: 20609.8, 0.00836254/step, 15.4475 hours remaining, 3845.140625 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: 43350000 1848.1719 10526.8482 6866.5221 88.6878 -67655.8326 -802.1886 0.0000 0.0000 21901.3735 -27226.4177 309.4994 -49127.7912 -27057.4645 310.5234 -53.7270 -59.2999 312873.6428 -9.9095 -9.5365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43350000 PRESSURE: 43350500 709.679 -90.3511 45.3438 -90.3511 227.449 140.816 45.3438 140.816 238.101 GPRESSURE: 43350500 595.925 23.925 173.999 -193.691 296.563 178.595 71.1321 112.752 333.616 PRESSAVG: 43350500 -43.3108 -77.4282 4.98372 -77.4282 69.961 8.83554 4.98372 8.83554 -17.385 GPRESSAVG: 43350500 -44.7241 -78.5702 2.8322 -75.9728 72.8407 8.76495 6.21113 8.56795 -15.623 TIMING: 43350500 CPU: 20614, 0.00840698/step Wall: 20614, 0.00840698/step, 15.5284 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43350500 1818.8884 10249.2722 6847.9177 84.8976 -67834.1565 -467.5909 0.0000 0.0000 21905.8779 -27394.8937 309.5630 -49300.7716 -27221.6815 310.3519 391.7428 408.7014 311874.8028 3.0884 4.1646 LDB: ============= START OF LOAD BALANCING ============== 20617.9 LDB: ============== END OF LOAD BALANCING =============== 20617.9 LDB: =============== DONE WITH MIGRATION ================ 20617.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20618.2 LDB: Largest compute 754 load 0.040630 is 13.8% of average load 0.295485 LDB: Average compute 0.010123 is 3.4% of average load 0.295485 LDB: TIME 20618.2 LOAD: AVG 0.295485 MAX 0.321164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20618.2 LOAD: AVG 0.295485 MAX 0.321164 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20618.2 LOAD: AVG 0.295485 MAX 0.311363 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20618.2 LDB: =============== DONE WITH MIGRATION ================ 20618.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43351000 137.77 -287.346 -213.125 -287.346 206.221 -54.5853 -213.125 -54.5853 183.188 GPRESSURE: 43351000 246.761 -273.994 -152.641 -325.161 171.925 9.29548 -428.567 44.2202 91.1501 PRESSAVG: 43351000 -54.7189 -57.9633 40.2975 -57.9633 -1.24043 -16.239 40.2975 -16.239 -26.5319 GPRESSAVG: 43351000 -53.6664 -57.6575 39.2828 -59.1944 -3.14419 -16.6387 40.0322 -17.5865 -27.0864 TIMING: 43351000 CPU: 20618.2, 0.00839732/step Wall: 20618.2, 0.00839732/step, 15.5094 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43351000 1846.4895 10343.7873 6808.7692 90.9208 -67688.3281 -587.7526 0.0000 0.0000 22092.5589 -27093.5551 312.2011 -49186.1140 -26923.2950 309.8126 175.7262 169.9456 312672.5166 -27.4971 -27.9656 PRESSURE: 43351500 -882.059 -161.843 -75.9419 -161.843 -835.091 -473.157 -75.9419 -473.157 -179.63 GPRESSURE: 43351500 -914.016 -261.361 -148.479 -85.5931 -658.915 -387.792 -68.6928 -282.096 -367.397 PRESSAVG: 43351500 -26.0636 -109.404 7.2976 -109.404 47.1056 -29.4175 7.2976 -29.4175 6.10323 GPRESSAVG: 43351500 -27.3366 -107.603 6.42043 -109.079 47.388 -29.8752 8.36947 -29.7485 6.4116 TIMING: 43351500 CPU: 20622.4, 0.00836114/step Wall: 20622.4, 0.00836114/step, 15.4414 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43351500 1928.4410 10470.7607 6844.0030 84.7068 -67641.1456 -748.8511 0.0000 0.0000 22156.5703 -26905.5150 313.1057 -49062.0853 -26724.7630 312.6988 -632.2603 -646.7758 313136.5890 9.0484 8.8210 PRESSURE: 43352000 285.776 129.922 -68.0158 129.922 -43.1722 295.548 -68.0158 295.548 -76.5095 GPRESSURE: 43352000 254.365 174.622 64.8161 85.0385 40.0792 406.392 -291.09 125.061 -83.1071 PRESSAVG: 43352000 -90.632 -16.4783 -26.8854 -16.4783 62.1018 -33.9657 -26.8854 -33.9657 27.0688 GPRESSAVG: 43352000 -90.7677 -16.8504 -28.3869 -15.6048 62.1577 -35.8672 -28.1397 -31.8495 27.3023 TIMING: 43352000 CPU: 20626.5, 0.00836797/step Wall: 20626.5, 0.00836797/step, 15.4528 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43352000 1818.7601 10467.3294 6843.7099 89.3424 -67557.3727 -654.9594 0.0000 0.0000 22112.4558 -26880.7344 312.4823 -48993.1903 -26707.1853 312.4837 55.3649 70.4458 313474.8907 -0.4871 -0.4359 LDB: ============= START OF LOAD BALANCING ============== 20631.3 LDB: ============== END OF LOAD BALANCING =============== 20631.3 LDB: =============== DONE WITH MIGRATION ================ 20631.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20631.6 LDB: Largest compute 2942 load 0.037431 is 12.6% of average load 0.296910 LDB: Average compute 0.010211 is 3.4% of average load 0.296910 LDB: TIME 20631.6 LOAD: AVG 0.29691 MAX 0.319197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20631.6 LOAD: AVG 0.29691 MAX 0.319197 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20631.6 LOAD: AVG 0.29691 MAX 0.312813 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20631.6 LDB: =============== DONE WITH MIGRATION ================ 20631.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43352500 573.64 -109.909 234.888 -109.909 -28.0257 93.361 234.888 93.361 428.31 GPRESSURE: 43352500 610.23 -321.623 355.581 -89.0342 -105.25 -95.7148 128.329 254.634 438.622 PRESSAVG: 43352500 42.0824 -7.69576 -45.5747 -7.69576 -22.5494 -15.3155 -45.5747 -15.3155 5.67943 GPRESSAVG: 43352500 42.5533 -9.44631 -46.7239 -8.75066 -21.4344 -14.4213 -46.5391 -14.9411 6.30719 TIMING: 43352500 CPU: 20630.7, 0.00839145/step Wall: 20630.7, 0.00839145/step, 15.495 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43352500 1834.4188 10473.5559 6844.4657 73.7045 -67833.9394 -551.6241 0.0000 0.0000 22025.9488 -27133.4697 311.2598 -49159.4186 -26971.8862 311.4476 324.6416 314.5340 310646.9494 8.4041 9.1420 PRESSURE: 43353000 -667.146 74.6332 -127.667 74.6332 -372.748 -36.6351 -127.667 -36.6351 383.503 GPRESSURE: 43353000 -527.216 127.157 -134.341 -17.0097 -448.638 -150.503 -66.7646 -62.7674 377.477 PRESSAVG: 43353000 -25.2519 -30.1547 43.3636 -30.1547 7.75654 54.5191 43.3636 54.5191 13.7412 GPRESSAVG: 43353000 -26.1538 -32.3097 41.2275 -31.0488 8.29027 55.5631 44.0206 53.9376 13.7553 TIMING: 43353000 CPU: 20634.9, 0.00839086/step Wall: 20634.9, 0.00839086/step, 15.4928 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43353000 1874.8154 10519.0687 6895.0425 81.0204 -68113.1175 -428.3107 0.0000 0.0000 22172.7210 -26998.7602 313.3339 -49171.4812 -26825.7365 310.9140 -218.7969 -199.4591 311669.4143 -1.2514 -1.3694 PRESSURE: 43353500 -586.464 463.841 191.916 463.841 -678.695 17.5645 191.916 17.5645 131.936 GPRESSURE: 43353500 -497.337 290.622 81.5215 309.726 -611.634 -73.0758 244.868 126.026 48.7984 PRESSAVG: 43353500 31.3005 2.82836 40.3801 2.82836 -6.98696 -27.3629 40.3801 -27.3629 24.3677 GPRESSAVG: 43353500 29.3007 1.72642 39.9242 3.35774 -5.45283 -27.4044 42.2924 -27.716 24.9394 TIMING: 43353500 CPU: 20639.1, 0.00840397/step Wall: 20639.1, 0.00840397/step, 15.5158 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43353500 1859.9075 10286.8305 6871.6706 77.8116 -67604.2694 -647.4804 0.0000 0.0000 22036.1071 -27119.4226 311.4034 -49155.5297 -26947.7185 311.6647 -377.7409 -353.3910 312373.1412 16.2271 16.2624 LDB: ============= START OF LOAD BALANCING ============== 20644.7 LDB: ============== END OF LOAD BALANCING =============== 20644.7 LDB: =============== DONE WITH MIGRATION ================ 20644.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20645.1 LDB: Largest compute 754 load 0.041361 is 14.0% of average load 0.295975 LDB: Average compute 0.010159 is 3.4% of average load 0.295975 LDB: TIME 20645.1 LOAD: AVG 0.295975 MAX 0.320101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20645.1 LOAD: AVG 0.295975 MAX 0.320101 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20645.1 LOAD: AVG 0.295975 MAX 0.311991 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20645.1 LDB: =============== DONE WITH MIGRATION ================ 20645.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43354000 -194.071 138.991 208.723 138.991 23.1777 43.087 208.723 43.087 -32.2472 GPRESSURE: 43354000 -24.2817 2.76121 271.769 183.3 32.1762 1.1257 162.263 -122.592 -165.503 PRESSAVG: 43354000 -48.0776 -17.2215 -40.248 -17.2215 3.24734 -0.328162 -40.248 -0.328162 -2.6836 GPRESSAVG: 43354000 -45.6381 -15.9409 -37.4123 -16.2026 1.95569 0.529859 -41.0124 -1.53504 -1.55903 TIMING: 43354000 CPU: 20643.4, 0.00845059/step Wall: 20643.4, 0.00845059/step, 15.6007 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43354000 1798.2675 10471.0761 6839.1272 85.8316 -67552.1711 -700.6649 0.0000 0.0000 21960.3589 -27098.1746 310.3329 -49058.5336 -26931.1748 310.9275 -67.7135 -52.5360 312332.7506 -15.8380 -15.0805 PRESSURE: 43354500 -459.855 120.986 -3.91072 120.986 372.523 -180.3 -3.91072 -180.3 672.546 GPRESSURE: 43354500 -351.237 62.2941 115.637 -54.751 409.199 -196.451 -22.2616 -119.73 640.746 PRESSAVG: 43354500 -8.31799 -55.0088 -23.1778 -55.0088 21.299 15.9286 -23.1778 15.9286 -14.1467 GPRESSAVG: 43354500 -9.53137 -55.964 -25.8019 -58.0471 22.4501 14.2157 -21.7011 16.7755 -13.6506 TIMING: 43354500 CPU: 20647.6, 0.00844558/step Wall: 20647.6, 0.00844558/step, 15.5903 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43354500 1917.4359 10423.5684 6849.0873 80.8519 -67704.1543 -645.7179 0.0000 0.0000 21953.8243 -27125.1045 310.2406 -49078.9287 -26952.8891 311.0610 195.0713 232.9026 310888.9976 -0.3885 -0.2440 WRITING COORDINATES TO DCD FILE AT STEP 43355000 WRITING COORDINATES TO RESTART FILE AT STEP 43355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43355000 -293.845 -162.565 -297.584 -162.565 306.075 -441.325 -297.584 -441.325 415.598 GPRESSURE: 43355000 -319.901 -193.625 -403.235 -200.06 335.051 -433.522 -28.7479 -371.208 465.334 PRESSAVG: 43355000 -106.927 -19.8317 -26.64 -19.8317 86.2267 -59.2901 -26.64 -59.2901 17.9931 GPRESSAVG: 43355000 -106.448 -18.9628 -25.1419 -20.319 85.7144 -57.2526 -25.7511 -60.6512 16.9953 TIMING: 43355000 CPU: 20651.8, 0.00842352/step Wall: 20651.8, 0.00842352/step, 15.5484 hours remaining, 3845.140625 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: 43355000 1877.1983 10340.8174 6821.0688 83.9956 -67832.0838 -690.4692 0.0000 0.0000 22122.2863 -27277.1867 312.6212 -49399.4730 -27104.8591 310.1328 142.6091 160.1614 310602.7328 -0.9023 -1.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43355000 PRESSURE: 43355500 -459.572 -41.1527 -188.816 -41.1527 413.797 199.62 -188.816 199.62 9.06368 GPRESSURE: 43355500 -384.719 -211.974 -186.11 22.1501 379.159 44.6923 -37.4355 309.913 2.18408 PRESSAVG: 43355500 -113.704 -12.2236 -25.1097 -12.2236 57.1347 -53.9751 -25.1097 -53.9751 8.34721 GPRESSAVG: 43355500 -113.24 -11.2531 -26.2224 -11.4196 55.9281 -51.9996 -24.5978 -51.9797 9.36038 TIMING: 43355500 CPU: 20656, 0.00844656/step Wall: 20656, 0.00844656/step, 15.5898 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43355500 1858.6932 10398.9422 6854.3253 83.0299 -67860.6606 -516.7018 0.0000 0.0000 21804.1073 -27378.2645 308.1248 -49182.3718 -27215.1016 310.4479 -12.2368 -1.1253 310626.1727 -16.0741 -15.9837 LDB: ============= START OF LOAD BALANCING ============== 20658.3 LDB: ============== END OF LOAD BALANCING =============== 20658.3 LDB: =============== DONE WITH MIGRATION ================ 20658.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20658.6 LDB: Largest compute 2940 load 0.038802 is 13.1% of average load 0.296209 LDB: Average compute 0.010195 is 3.4% of average load 0.296209 LDB: TIME 20658.6 LOAD: AVG 0.296209 MAX 0.319381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20658.6 LOAD: AVG 0.296209 MAX 0.319381 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20658.6 LOAD: AVG 0.296209 MAX 0.31198 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20658.6 LDB: =============== DONE WITH MIGRATION ================ 20658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43356000 -686.559 33.4041 426.19 33.4041 -73.2072 -207.731 426.19 -207.731 158.048 GPRESSURE: 43356000 -735.406 114.736 441.532 34.7101 36.6041 -264.019 149.305 -276.923 129.036 PRESSAVG: 43356000 -25.6558 -52.2924 -55.6944 -52.2924 7.92074 -1.90286 -55.6944 -1.90286 6.55645 GPRESSAVG: 43356000 -25.3994 -54.2762 -54.8929 -52.0129 9.11709 -3.01018 -55.8216 -0.257265 7.6318 TIMING: 43356000 CPU: 20660.3, 0.00849569/step Wall: 20660.3, 0.00849569/step, 15.6793 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43356000 1856.1820 10296.0677 6807.4825 72.3509 -67987.7066 -566.3020 0.0000 0.0000 21811.5866 -27710.3389 308.2305 -49521.9255 -27541.3687 308.1191 -200.5728 -189.9220 311227.0881 -3.7262 -2.8835 PRESSURE: 43356500 308.27 -101.8 -246.528 -101.8 423.633 -190.554 -246.528 -190.554 -180.343 GPRESSURE: 43356500 183.427 220.868 -312.342 -179.127 563.473 -165.376 -259.004 -205.99 -154.624 PRESSAVG: 43356500 -47.5872 -30.9507 -61.0685 -30.9507 36.6783 -72.9448 -61.0685 -72.9448 2.76219 GPRESSAVG: 43356500 -48.2033 -30.7352 -60.96 -30.5697 33.0051 -72.1894 -61.8791 -74.7377 3.34992 TIMING: 43356500 CPU: 20664.5, 0.0084333/step Wall: 20664.5, 0.0084333/step, 15.5629 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43356500 1823.1151 10383.4163 6818.0277 87.9801 -68071.4488 -415.8200 0.0000 0.0000 21951.6805 -27423.0491 310.2103 -49374.7297 -27254.2666 308.1544 183.8534 197.4256 310899.6638 -2.7156 -3.9494 PRESSURE: 43357000 -482.128 83.6577 11.2383 83.6577 -496.655 -276.861 11.2383 -276.861 -212.383 GPRESSURE: 43357000 -566.59 -35.6562 2.68086 88.2298 -280.45 -251.895 177.443 -285.921 -245.18 PRESSAVG: 43357000 -94.7883 -67.4577 -59.5103 -67.4577 104.762 -142.087 -59.5103 -142.087 4.53331 GPRESSAVG: 43357000 -95.4124 -67.1238 -58.4627 -64.7131 103.848 -143.299 -57.5092 -144.925 4.16244 TIMING: 43357000 CPU: 20668.7, 0.00840791/step Wall: 20668.7, 0.00840792/step, 15.5149 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43357000 1877.8195 10295.1655 6840.8146 83.6985 -67501.0909 -839.0513 0.0000 0.0000 21807.7209 -27434.9233 308.1759 -49242.6441 -27267.8697 309.6316 -397.0552 -364.0732 310769.9340 4.8356 4.1994 LDB: ============= START OF LOAD BALANCING ============== 20671.8 LDB: ============== END OF LOAD BALANCING =============== 20671.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20671.8 LDB: ============= START OF LOAD BALANCING ============== 20672.1 LDB: Largest compute 130 load 0.039618 is 13.3% of average load 0.297313 LDB: Average compute 0.010201 is 3.4% of average load 0.297313 LDB: TIME 20672.1 LOAD: AVG 0.297313 MAX 0.321206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20672.1 LOAD: AVG 0.297313 MAX 0.321206 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20672.1 LOAD: AVG 0.297313 MAX 0.31359 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20672.1 LDB: =============== DONE WITH MIGRATION ================ 20672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43357500 -196.889 189.464 157.69 189.464 -61.9686 17.9374 157.69 17.9374 206.711 GPRESSURE: 43357500 -67.7477 72.8365 293.295 -75.4167 75.8777 -85.6831 237.688 -74.9443 0.531277 PRESSAVG: 43357500 -43.2312 72.662 -4.92047 72.662 -26.8802 -62.1173 -4.92047 -62.1173 -1.8331 GPRESSAVG: 43357500 -41.1669 70.8011 -4.87482 72.589 -26.3908 -59.831 -6.14352 -62.5625 -1.76331 TIMING: 43357500 CPU: 20672.9, 0.00844264/step Wall: 20672.9, 0.00844264/step, 15.5778 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43357500 1879.0703 10343.9178 6783.7736 73.8721 -67688.3329 -714.5348 0.0000 0.0000 22031.9434 -27290.2905 311.3445 -49322.2338 -27112.5473 309.8713 -17.3822 2.8871 311016.3993 -23.9815 -23.1070 PRESSURE: 43358000 -305.688 -169.599 178.608 -169.599 519.361 72.2863 178.608 72.2863 -111.628 GPRESSURE: 43358000 -230.218 -154.332 190.731 -95.5957 469.183 128.958 241.66 -26.9722 -76.9045 PRESSAVG: 43358000 -48.6135 30.4599 6.16211 30.4599 103.845 -11.1214 6.16211 -11.1214 -24.3514 GPRESSAVG: 43358000 -47.04 29.1512 7.14247 31.6081 103.55 -9.00428 7.3881 -11.1572 -22.7021 TIMING: 43358000 CPU: 20677.1, 0.00844812/step Wall: 20677.1, 0.00844812/step, 15.5868 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43358000 1872.5397 10262.8272 6835.3022 99.6599 -67933.8721 -440.7583 0.0000 0.0000 21954.8761 -27349.4254 310.2554 -49304.3015 -27174.0507 310.5154 34.0150 54.0201 311932.5516 10.2935 11.2693 PRESSURE: 43358500 847.589 249.358 54.4185 249.358 -286.01 24.8679 54.4185 24.8679 372.486 GPRESSURE: 43358500 892.477 393.169 215.881 254.909 -335.52 160.55 -173.281 -5.88672 365.89 PRESSAVG: 43358500 -81.4725 -16.5173 -12.4007 -16.5173 -12.0566 40.0083 -12.4007 40.0083 -7.78918 GPRESSAVG: 43358500 -81.7279 -14.2549 -11.5162 -15.9238 -9.95733 39.1806 -12.1817 39.253 -7.48235 TIMING: 43358500 CPU: 20681.3, 0.00838251/step Wall: 20681.3, 0.00838251/step, 15.4646 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43358500 1800.4069 10362.5675 6811.2352 87.0038 -67793.2478 -648.3493 0.0000 0.0000 21810.4930 -27569.8906 308.2151 -49380.3836 -27394.5240 309.5474 311.3549 307.6157 312608.6971 -33.7727 -33.0559 LDB: ============= START OF LOAD BALANCING ============== 20685.2 LDB: ============== END OF LOAD BALANCING =============== 20685.2 LDB: =============== DONE WITH MIGRATION ================ 20685.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20685.6 LDB: Largest compute 952 load 0.036276 is 12.1% of average load 0.298873 LDB: Average compute 0.010240 is 3.4% of average load 0.298873 LDB: TIME 20685.6 LOAD: AVG 0.298873 MAX 0.320344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20685.6 LOAD: AVG 0.298873 MAX 0.320344 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20685.6 LOAD: AVG 0.298873 MAX 0.314513 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20685.6 LDB: =============== DONE WITH MIGRATION ================ 20685.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43359000 191.578 480.675 76.9668 480.675 -650.289 -123.705 76.9668 -123.705 -622.189 GPRESSURE: 43359000 166.662 577.084 23.9434 415.775 -567.495 -261.599 271.531 -225.935 -636.079 PRESSAVG: 43359000 6.19111 -26.4335 -5.61201 -26.4335 -28.1159 17.7479 -5.61201 17.7479 -4.3878 GPRESSAVG: 43359000 7.05351 -27.6447 -7.48662 -26.3147 -30.8593 16.6104 -5.92388 20.2251 -3.13507 TIMING: 43359000 CPU: 20685.5, 0.00840511/step Wall: 20685.5, 0.00840511/step, 15.5051 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43359000 1854.9681 10262.2071 6789.8017 76.9894 -67927.8656 -697.1790 0.0000 0.0000 21994.0544 -27647.0238 310.8091 -49641.0783 -27474.6033 309.0983 -360.3000 -345.6373 311240.0306 -8.7709 -8.9803 PRESSURE: 43359500 250.885 228.405 280.36 228.405 151.409 248.453 280.36 248.453 -415.729 GPRESSURE: 43359500 171.542 368.726 207.916 94.0861 133.724 178.909 64.8129 72.3319 -279.708 PRESSAVG: 43359500 75.2665 -38.749 45.143 -38.749 46.3972 38.8464 45.143 38.8464 1.12625 GPRESSAVG: 43359500 76.1398 -39.3767 46.0588 -39.3007 47.2932 40.8669 45.041 38.9931 0.105016 TIMING: 43359500 CPU: 20689.7, 0.00839746/step Wall: 20689.7, 0.00839746/step, 15.4898 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43359500 1910.0860 10278.3190 6775.1159 74.7398 -67931.2752 -577.2947 0.0000 0.0000 21809.9341 -27660.3751 308.2072 -49470.3092 -27502.9495 308.4945 -4.4783 8.5193 311653.0565 40.9300 41.1794 WRITING COORDINATES TO DCD FILE AT STEP 43360000 WRITING COORDINATES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43360000 238.922 28.5664 -279.27 28.5664 956.019 50.4764 -279.27 50.4764 158.043 GPRESSURE: 43360000 292.849 195.635 -260.153 119.793 855.956 5.06178 -175.479 9.7967 222.095 PRESSAVG: 43360000 3.89098 14.6086 -32.3044 14.6086 8.01141 35.0642 -32.3044 35.0642 7.7715 GPRESSAVG: 43360000 4.15553 14.6582 -32.1959 15.6097 9.84597 33.5305 -32.4721 33.5671 7.91894 TIMING: 43360000 CPU: 20694, 0.00844515/step Wall: 20694, 0.00844515/step, 15.5766 hours remaining, 3845.140625 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: 43360000 1877.0719 10334.7808 6856.1243 89.4585 -67824.8264 -589.6757 0.0000 0.0000 21924.8259 -27332.2407 309.8308 -49257.0666 -27167.2843 309.2541 450.9951 456.9666 310175.5530 6.5580 7.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43360000 LDB: ============= START OF LOAD BALANCING ============== 20698.7 LDB: ============== END OF LOAD BALANCING =============== 20698.7 LDB: =============== DONE WITH MIGRATION ================ 20698.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20699.1 LDB: Largest compute 754 load 0.041145 is 13.9% of average load 0.296970 LDB: Average compute 0.010215 is 3.4% of average load 0.296970 LDB: TIME 20699.1 LOAD: AVG 0.29697 MAX 0.322947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20699.1 LOAD: AVG 0.29697 MAX 0.322947 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20699.1 LOAD: AVG 0.29697 MAX 0.313068 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20699.1 LDB: =============== DONE WITH MIGRATION ================ 20699.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43360500 325.072 -5.87338 164.99 -5.87338 -337.562 -76.7079 164.99 -76.7079 -631.914 GPRESSURE: 43360500 272.585 -169.944 110.201 115.972 -135.668 8.99138 143.374 -288.19 -735.703 PRESSAVG: 43360500 -56.3332 -39.0689 3.79558 -39.0689 42.6518 -1.37069 3.79558 -1.37069 23.7184 GPRESSAVG: 43360500 -56.1235 -37.9519 2.35524 -40.9395 43.5385 -0.80916 2.26312 -0.169219 24.8034 TIMING: 43360500 CPU: 20698.2, 0.00844969/step Wall: 20698.2, 0.00844969/step, 15.5838 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43360500 1872.3725 10245.1510 6764.6692 77.9053 -67706.2067 -566.4285 0.0000 0.0000 22088.5753 -27223.9620 312.1448 -49312.5373 -27050.2837 309.6384 -214.8010 -199.5952 310806.6562 3.3457 4.0728 PRESSURE: 43361000 -98.9093 -289.155 -157.106 -289.155 -235.669 525.071 -157.106 525.071 -261.233 GPRESSURE: 43361000 -148.967 -336.387 -29.9456 -352.335 -202.467 357.274 108.737 272.53 -171.782 PRESSAVG: 43361000 53.6687 17.7328 -81.9982 17.7328 -41.1624 -59.5769 -81.9982 -59.5769 -21.14 GPRESSAVG: 43361000 53.3856 18.1746 -82.4775 19.6947 -41.1057 -59.73 -79.4835 -58.7581 -21.0441 TIMING: 43361000 CPU: 20702.4, 0.00835572/step Wall: 20702.4, 0.00835572/step, 15.4093 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43361000 1835.1818 10312.9955 6779.1676 83.0329 -67302.3426 -786.0255 0.0000 0.0000 21637.3959 -27440.5943 305.7690 -49077.9902 -27273.1394 309.3715 -198.6039 -174.4054 313048.3583 -2.8779 -2.9214 PRESSURE: 43361500 -320.499 68.3462 -201.311 68.3462 163.17 8.04604 -201.311 8.04604 -210.195 GPRESSURE: 43361500 -206.815 -108.669 -225.723 168.614 10.4688 57.4454 -189.045 -236.881 -164.095 PRESSAVG: 43361500 -11.4592 -47.7656 0.303219 -47.7656 26.1695 -36.7424 0.303219 -36.7424 16.0938 GPRESSAVG: 43361500 -13.39 -47.2896 -0.877245 -47.9277 24.8163 -36.5307 -1.44957 -36.9595 17.3147 TIMING: 43361500 CPU: 20706.6, 0.00839464/step Wall: 20706.6, 0.00839464/step, 15.4799 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43361500 1869.1139 10237.0829 6786.4798 81.3418 -67771.7108 -509.4815 0.0000 0.0000 21895.0516 -27412.1223 309.4100 -49307.1739 -27231.1031 308.7745 -122.5081 -120.1472 312024.1287 10.2680 9.5803 LDB: ============= START OF LOAD BALANCING ============== 20712.1 LDB: ============== END OF LOAD BALANCING =============== 20712.1 LDB: =============== DONE WITH MIGRATION ================ 20712.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20712.5 LDB: Largest compute 140 load 0.039771 is 13.4% of average load 0.296270 LDB: Average compute 0.010199 is 3.4% of average load 0.296270 LDB: TIME 20712.5 LOAD: AVG 0.29627 MAX 0.321165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20712.5 LOAD: AVG 0.29627 MAX 0.321165 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20712.5 LOAD: AVG 0.29627 MAX 0.312387 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20712.5 LDB: =============== DONE WITH MIGRATION ================ 20712.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43362000 148.372 -377.632 292.346 -377.632 3.54857 -127.863 292.346 -127.863 -192.207 GPRESSURE: 43362000 74.5035 -718.764 439.448 -311.299 91.8612 -215.879 389.823 -263.545 -132.263 PRESSAVG: 43362000 -8.52649 -39.263 -14.8106 -39.263 -14.9945 0.970237 -14.8106 0.970237 10.7135 GPRESSAVG: 43362000 -7.77041 -38.0179 -14.5088 -39.112 -16.519 0.0307787 -17.3445 0.950434 10.6464 TIMING: 43362000 CPU: 20710.8, 0.00840594/step Wall: 20710.8, 0.00840594/step, 15.4996 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43362000 1838.2275 10214.9492 6849.7148 83.7926 -67841.7975 -413.8382 0.0000 0.0000 22028.2133 -27240.7383 311.2918 -49268.9517 -27078.5870 309.9064 -13.4288 11.3672 311812.0590 -4.2692 -4.5477 PRESSURE: 43362500 -266.673 147.381 216.021 147.381 -316.431 136.569 216.021 136.569 -563.746 GPRESSURE: 43362500 -273.388 120.545 218.427 132.511 -345.885 -16.6928 169.659 11.4325 -472.343 PRESSAVG: 43362500 -14.0508 -32.8969 -18.9393 -32.8969 1.15687 16.3632 -18.9393 16.3632 -39.3776 GPRESSAVG: 43362500 -14.4551 -32.3445 -18.5604 -34.0367 0.861504 14.4066 -19.8873 14.7568 -40.8828 TIMING: 43362500 CPU: 20715, 0.00839638/step Wall: 20715, 0.00839638/step, 15.4808 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43362500 1873.7397 10432.7572 6831.7819 91.6350 -67727.9067 -640.8154 0.0000 0.0000 22127.6801 -27011.1283 312.6974 -49138.8084 -26847.9846 310.3790 -382.2832 -363.8717 312027.5696 -17.4238 -18.1588 PRESSURE: 43363000 -349.086 195.659 19.9673 195.659 -91.3554 12.1189 19.9673 12.1189 258 GPRESSURE: 43363000 -162.223 134.688 85.3783 254.357 -162.737 -64.7439 -12.2274 -167.407 202.304 PRESSAVG: 43363000 -49.4497 -39.434 -10.1539 -39.434 40.3209 -9.19505 -10.1539 -9.19505 23.9832 GPRESSAVG: 43363000 -47.0402 -40.8434 -8.09622 -38.6534 40.9482 -8.26711 -8.75403 -10.4323 24.2042 TIMING: 43363000 CPU: 20719.2, 0.00841682/step Wall: 20719.2, 0.00841682/step, 15.5173 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43363000 1845.7995 10263.8712 6806.8235 87.4195 -67674.4019 -514.5414 0.0000 0.0000 21901.2119 -27283.8177 309.4971 -49185.0296 -27118.5069 310.5350 -60.8141 -40.8856 312489.4146 4.9515 6.0374 PRESSURE: 43363500 -644.853 -211.446 -59.7749 -211.446 -150.233 216.329 -59.7749 216.329 -286.982 GPRESSURE: 43363500 -711.811 -130.443 -167.158 -325.971 -80.5543 136.995 -99.5567 93.7339 -258.625 PRESSAVG: 43363500 -21.4455 -31.8026 -72.9466 -31.8026 -3.19533 -53.3546 -72.9466 -53.3546 -32.7197 GPRESSAVG: 43363500 -22.901 -31.0565 -71.7283 -33.3524 -0.675112 -56.9637 -75.6888 -50.8904 -31.2881 TIMING: 43363500 CPU: 20723.4, 0.00840873/step Wall: 20723.4, 0.00840873/step, 15.5013 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43363500 1886.5118 10346.2589 6804.1053 79.7426 -67714.1337 -604.1401 0.0000 0.0000 21903.6221 -27298.0331 309.5311 -49201.6552 -27121.4825 310.0208 -360.6894 -350.3303 312538.2142 -19.1202 -18.2881 LDB: ============= START OF LOAD BALANCING ============== 20725.6 LDB: ============== END OF LOAD BALANCING =============== 20725.6 LDB: =============== DONE WITH MIGRATION ================ 20725.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20725.9 LDB: Largest compute 2951 load 0.038306 is 12.9% of average load 0.296192 LDB: Average compute 0.010164 is 3.4% of average load 0.296192 LDB: TIME 20725.9 LOAD: AVG 0.296192 MAX 0.317518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20725.9 LOAD: AVG 0.296192 MAX 0.317518 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20725.9 LOAD: AVG 0.296192 MAX 0.312287 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20725.9 LDB: =============== DONE WITH MIGRATION ================ 20726 Info: useSync: 1 useProxySync: 0 PRESSURE: 43364000 -207.027 166.522 -149.587 166.522 -148.017 -59.7035 -149.587 -59.7035 36.7004 GPRESSURE: 43364000 -5.23622 54.2038 -143.135 149.312 -136.304 92.107 -168.785 -183.232 -59.948 PRESSAVG: 43364000 -56.1025 19.8741 -59.3711 19.8741 33.0433 -121.775 -59.3711 -121.775 -12.4595 GPRESSAVG: 43364000 -55.9488 19.8471 -62.1012 20.9847 32.2761 -120.434 -57.2902 -121.162 -12.7164 TIMING: 43364000 CPU: 20727.6, 0.00843287/step Wall: 20727.6, 0.00843286/step, 15.5446 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43364000 1833.6098 10304.0287 6826.3905 86.7207 -67688.6554 -629.9465 0.0000 0.0000 21896.3274 -27371.5248 309.4281 -49267.8522 -27198.4015 309.5551 -106.1146 -67.1628 310537.2925 -11.8396 -12.1297 PRESSURE: 43364500 -410.369 326.043 279.291 326.043 -196.495 104.826 279.291 104.826 -782.623 GPRESSURE: 43364500 -405.343 198.694 78.9198 177.529 -262.133 171.216 234.292 -87.0052 -687.472 PRESSAVG: 43364500 -55.581 67.2561 -53.8294 67.2561 39.9825 -29.314 -53.8294 -29.314 5.57454 GPRESSAVG: 43364500 -57.5692 68.1802 -53.2551 64.2947 40.1415 -28.6881 -52.7291 -29.9425 4.67442 TIMING: 43364500 CPU: 20731.7, 0.00832638/step Wall: 20731.7, 0.00832638/step, 15.3471 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43364500 1915.2266 10354.1520 6840.9401 79.2629 -68071.7500 -441.5365 0.0000 0.0000 22016.0008 -27307.7041 311.1192 -49323.7049 -27133.1366 309.7931 -463.1626 -451.6493 313032.9113 -3.3413 -4.2511 WRITING COORDINATES TO DCD FILE AT STEP 43365000 WRITING COORDINATES TO RESTART FILE AT STEP 43365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43365000 -128.055 5.72741 -147.851 5.72741 -946.299 -295.823 -147.851 -295.823 -223.572 GPRESSURE: 43365000 -215.596 -167.674 -203.881 -100.904 -704.103 -328.252 8.273 -281.778 -279.619 PRESSAVG: 43365000 -2.71859 76.8892 -89.0093 76.8892 33.3001 -21.5795 -89.0093 -21.5795 7.42941 GPRESSAVG: 43365000 -0.585978 76.9589 -89.6906 78.5979 35.1552 -19.5749 -89.8058 -21.7283 6.03931 TIMING: 43365000 CPU: 20735.9, 0.00840421/step Wall: 20735.9, 0.00840421/step, 15.4894 hours remaining, 3845.140625 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: 43365000 1849.0011 10261.3557 6835.8846 80.2097 -67634.0047 -684.6345 0.0000 0.0000 21972.4263 -27319.7617 310.5035 -49292.1880 -27145.2569 309.8451 -432.6419 -399.7727 311313.0333 12.6703 13.5362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43365000 LDB: ============= START OF LOAD BALANCING ============== 20739 LDB: ============== END OF LOAD BALANCING =============== 20739 LDB: =============== DONE WITH MIGRATION ================ 20739 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20739.4 LDB: Largest compute 754 load 0.040717 is 13.8% of average load 0.295913 LDB: Average compute 0.010169 is 3.4% of average load 0.295913 LDB: TIME 20739.4 LOAD: AVG 0.295913 MAX 0.313562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20739.4 LOAD: AVG 0.295913 MAX 0.313562 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20739.4 LOAD: AVG 0.295913 MAX 0.312131 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20739.4 LDB: =============== DONE WITH MIGRATION ================ 20739.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43365500 88.5471 -33.5641 123.965 -33.5641 -786.8 -59.4477 123.965 -59.4477 -148.157 GPRESSURE: 43365500 150.538 163.104 99.7001 101.966 -606.932 -138.098 -47.1238 40.581 -333.699 PRESSAVG: 43365500 -16.4485 20.282 -96.7424 20.282 -9.18383 -31.636 -96.7424 -31.636 13.6404 GPRESSAVG: 43365500 -16.1236 20.0934 -95.7758 21.0453 -10.5389 -31.0189 -98.4464 -29.8202 15.0242 TIMING: 43365500 CPU: 20740.2, 0.00844106/step Wall: 20740.2, 0.00844106/step, 15.5562 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43365500 1848.2081 10292.2070 6850.1926 85.7251 -67605.6607 -666.8394 0.0000 0.0000 21948.2569 -27247.9104 310.1619 -49196.1673 -27073.9996 309.1776 -282.1365 -263.3640 311876.7100 -3.9973 -3.8794 PRESSURE: 43366000 197.174 -384.652 34.4792 -384.652 58.5208 -619.605 34.4792 -619.605 -320.57 GPRESSURE: 43366000 372.814 -540.984 63.996 -499.08 -113.688 -423.451 -107.924 -610.092 -258.257 PRESSAVG: 43366000 26.6529 -8.76174 -62.7466 -8.76174 -40.3054 13.0479 -62.7466 13.0479 10.6483 GPRESSAVG: 43366000 29.2657 -9.74214 -62.179 -10.2273 -40.8462 13.522 -62.3533 11.3455 10.7495 TIMING: 43366000 CPU: 20744.4, 0.00847319/step Wall: 20744.4, 0.00847319/step, 15.6142 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43366000 1885.7837 10355.8767 6853.2249 75.3279 -67932.1524 -447.7588 0.0000 0.0000 21904.1670 -27305.5311 309.5388 -49209.6980 -27133.7408 310.0636 -21.6248 0.2898 311476.2471 -1.0014 -0.2770 PRESSURE: 43366500 311.58 -80.9682 -244.689 -80.9682 135.967 -286.504 -244.689 -286.504 -67.0816 GPRESSURE: 43366500 151.153 71.3773 -305.016 -57.7964 302.929 -258.172 -96.2939 -141.712 4.25885 PRESSAVG: 43366500 -18.7734 -11.2006 -36.6923 -11.2006 -60.538 28.354 -36.6923 28.354 0.448684 GPRESSAVG: 43366500 -20.1809 -10.2797 -37.1374 -10.7624 -57.9709 29.2765 -37.0517 30.9614 -0.951516 TIMING: 43366500 CPU: 20748.6, 0.00842465/step Wall: 20748.6, 0.00842465/step, 15.5236 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43366500 1879.1184 10278.1992 6881.9792 86.2625 -67893.5284 -509.5439 0.0000 0.0000 21931.1832 -27346.3299 309.9206 -49277.5131 -27173.8506 309.3932 126.8217 152.7803 311503.3610 -26.2876 -26.3678 LDB: ============= START OF LOAD BALANCING ============== 20752.5 LDB: ============== END OF LOAD BALANCING =============== 20752.5 LDB: =============== DONE WITH MIGRATION ================ 20752.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20752.9 LDB: Largest compute 754 load 0.037815 is 12.7% of average load 0.296948 LDB: Average compute 0.010185 is 3.4% of average load 0.296948 LDB: TIME 20752.9 LOAD: AVG 0.296948 MAX 0.321696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20752.9 LOAD: AVG 0.296948 MAX 0.321696 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20752.9 LOAD: AVG 0.296948 MAX 0.312875 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20752.9 LDB: =============== DONE WITH MIGRATION ================ 20752.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43367000 -236.403 -576.684 -90.0567 -576.684 -131.134 33.1181 -90.0567 33.1181 88.9737 GPRESSURE: 43367000 -96.8163 -214.245 -252.828 -374.192 -31.8191 -70.0438 56.8374 -122.923 -66.8901 PRESSAVG: 43367000 -29.7107 -51.8361 -60.4055 -51.8361 35.2371 80.1158 -60.4055 80.1158 22.6251 GPRESSAVG: 43367000 -30.3112 -52.4387 -61.7171 -52.5437 35.8361 80.4119 -58.8887 79.3629 23.1517 TIMING: 43367000 CPU: 20752.8, 0.00840725/step Wall: 20752.8, 0.00840725/step, 15.4904 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43367000 1858.0408 10213.8170 6831.8530 76.5767 -67824.1412 -394.1757 0.0000 0.0000 22017.8239 -27220.2056 311.1450 -49238.0295 -27048.5973 309.9378 -92.8546 -65.1752 312028.6662 9.3838 9.5589 PRESSURE: 43367500 406.633 216.033 -361.982 216.033 -52.6993 -73.9669 -361.982 -73.9669 266.523 GPRESSURE: 43367500 421.056 -157.407 -424.021 37.1819 14.3496 -188.287 -144.19 -24.492 252.622 PRESSAVG: 43367500 27.6603 31.2724 -60.102 31.2724 11.1566 19.0396 -60.102 19.0396 -8.46298 GPRESSAVG: 43367500 27.09 29.8681 -58.7742 30.4591 9.55967 18.2242 -58.7376 19.0622 -8.93874 TIMING: 43367500 CPU: 20757, 0.00839075/step Wall: 20757, 0.00839075/step, 15.4588 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43367500 1855.7782 10293.1257 6871.6202 95.9306 -67836.8916 -501.0387 0.0000 0.0000 22034.0006 -27187.4751 311.3736 -49221.4756 -27004.8276 310.4555 206.8189 229.3427 311491.5284 10.1180 9.2370 PRESSURE: 43368000 -78.2713 -273.949 -266.186 -273.949 68.6057 -137.827 -266.186 -137.827 229.421 GPRESSURE: 43368000 20.5836 -148.151 -276.073 -271.924 -68.15 -140.194 -207.329 -34.6367 292.461 PRESSAVG: 43368000 40.3951 -29.9996 -85.4672 -29.9996 33.7535 28.7189 -85.4672 28.7189 27.5922 GPRESSAVG: 43368000 41.6243 -30.6892 -85.0206 -28.599 31.7926 29.2246 -87.2771 28.6825 28.3776 TIMING: 43368000 CPU: 20761.2, 0.00834286/step Wall: 20761.2, 0.00834286/step, 15.3694 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43368000 1870.7817 10266.9315 6856.5248 89.4743 -67750.8456 -761.8168 0.0000 0.0000 22050.8355 -27378.1145 311.6115 -49428.9500 -27207.7280 309.7916 73.2517 81.6315 309910.3470 33.9136 33.9315 LDB: ============= START OF LOAD BALANCING ============== 20766 LDB: ============== END OF LOAD BALANCING =============== 20766 LDB: =============== DONE WITH MIGRATION ================ 20766 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20766.3 LDB: Largest compute 2942 load 0.043591 is 14.6% of average load 0.297587 LDB: Average compute 0.010242 is 3.4% of average load 0.297587 LDB: TIME 20766.3 LOAD: AVG 0.297587 MAX 0.325047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20766.3 LOAD: AVG 0.297587 MAX 0.325047 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20766.3 LOAD: AVG 0.297587 MAX 0.313876 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20766.3 LDB: =============== DONE WITH MIGRATION ================ 20766.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43368500 -820.583 -355.479 312.772 -355.479 -491.514 -232.832 312.772 -232.832 -29.734 GPRESSURE: 43368500 -571.796 -416.771 374.138 -165.211 -484.202 -151.517 193.114 -89.079 -245.999 PRESSAVG: 43368500 -42.9931 -5.98898 33.7016 -5.98898 66.912 -32.7044 33.7016 -32.7044 -6.73642 GPRESSAVG: 43368500 -42.6073 -3.36809 31.4996 -7.87746 68.4269 -32.512 33.5063 -33.491 -8.19582 TIMING: 43368500 CPU: 20765.4, 0.0084625/step Wall: 20765.4, 0.0084625/step, 15.5886 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43368500 1893.6630 10391.6553 6778.0916 80.0551 -67591.1242 -780.9792 0.0000 0.0000 21884.9910 -27343.6475 309.2679 -49228.6386 -27173.4794 309.6078 -447.2771 -433.9991 312047.9502 5.7275 5.8746 PRESSURE: 43369000 276.689 271.097 247.27 271.097 792.38 60.5419 247.27 60.5419 38.6933 GPRESSURE: 43369000 245.105 162.422 252.123 391.045 770.371 223.253 71.1596 94.13 235.374 PRESSAVG: 43369000 41.4233 -7.77344 14.0315 -7.77344 -6.59745 -22.3596 14.0315 -22.3596 7.56445 GPRESSAVG: 43369000 38.7467 -9.54673 15.8699 -6.91842 -6.79791 -21.7634 14.4403 -19.1752 8.34489 TIMING: 43369000 CPU: 20769.6, 0.00837045/step Wall: 20769.6, 0.00837045/step, 15.4179 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43369000 1878.4432 10203.3191 6831.6173 83.1372 -67737.7217 -484.5634 0.0000 0.0000 21904.3043 -27321.4640 309.5408 -49225.7683 -27141.3134 310.1896 369.2539 416.9502 311289.3605 14.1301 13.4312 PRESSURE: 43369500 327.628 113.546 173.943 113.546 270.484 -244.609 173.943 -244.609 902.158 GPRESSURE: 43369500 512.119 -81.6589 66.674 -73.0958 286.612 42.0385 -197.557 -202.433 727.337 PRESSAVG: 43369500 6.95605 -11.7352 -16.1913 -11.7352 -11.8688 41.8217 -16.1913 41.8217 -3.83135 GPRESSAVG: 43369500 5.01793 -13.506 -14.8847 -11.4888 -11.3079 40.0773 -15.2432 40.6503 -3.47993 TIMING: 43369500 CPU: 20773.8, 0.00840646/step Wall: 20773.8, 0.00840646/step, 15.4831 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43369500 1842.5150 10337.8009 6882.2254 73.7373 -67501.7627 -623.2839 0.0000 0.0000 21936.0504 -27052.7176 309.9894 -48988.7680 -26886.8080 309.7557 500.0899 508.6893 311236.1988 -2.9147 -3.2566 LDB: ============= START OF LOAD BALANCING ============== 20779.4 LDB: ============== END OF LOAD BALANCING =============== 20779.4 LDB: =============== DONE WITH MIGRATION ================ 20779.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20779.7 LDB: Largest compute 754 load 0.043692 is 14.8% of average load 0.295948 LDB: Average compute 0.010170 is 3.4% of average load 0.295948 LDB: TIME 20779.7 LOAD: AVG 0.295948 MAX 0.317291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20779.7 LOAD: AVG 0.295948 MAX 0.317291 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20779.8 LOAD: AVG 0.295948 MAX 0.311843 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20779.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20779.8 WRITING COORDINATES TO DCD FILE AT STEP 43370000 WRITING COORDINATES TO RESTART FILE AT STEP 43370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43370000 160.316 -35.5465 -171.724 -35.5465 -121.497 33.9445 -171.724 33.9445 -315.985 GPRESSURE: 43370000 134.714 -17.9653 -114.98 34.5567 -194.258 270.823 -474.348 -57.2796 -220.258 PRESSAVG: 43370000 45.0709 -5.69529 -20.4382 -5.69529 -53.1166 19.5743 -20.4382 19.5743 -2.83583 GPRESSAVG: 43370000 43.008 -5.87749 -21.2823 -4.76231 -52.6782 20.7557 -17.5304 21.3696 0.323435 TIMING: 43370000 CPU: 20778, 0.00845691/step Wall: 20778, 0.00845691/step, 15.5748 hours remaining, 3845.140625 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: 43370000 1830.9274 10415.1262 6799.1548 84.7954 -67896.5399 -480.0399 0.0000 0.0000 22038.8629 -27207.7130 311.4423 -49246.5759 -27039.0646 310.2619 -92.3888 -93.2674 311130.4009 -3.6272 -3.1156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43370000 PRESSURE: 43370500 -240.612 0.391478 33.0625 0.391478 -178.334 -467.244 33.0625 -467.244 -72.2766 GPRESSURE: 43370500 -198.925 -90.5371 -226.333 -111.466 -235.468 -372.041 -64.9388 -435.7 4.1403 PRESSAVG: 43370500 -2.70053 -16.182 -7.86193 -16.182 3.14734 13.8251 -7.86193 13.8251 -3.54381 GPRESSAVG: 43370500 -2.29651 -16.1569 -10.3687 -14.1877 3.25891 13.0815 -7.79619 13.5632 -3.53883 TIMING: 43370500 CPU: 20782.2, 0.00837978/step Wall: 20782.2, 0.00837978/step, 15.4316 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43370500 1865.2098 10450.8067 6814.7845 76.4765 -67597.6578 -610.3511 0.0000 0.0000 21951.3281 -27049.4034 310.2053 -49000.7315 -26875.6003 310.6312 -163.7409 -143.4177 312419.9888 -1.0323 -0.8588 PRESSURE: 43371000 -10.8293 -102.315 -333.53 -102.315 825.143 -174.506 -333.53 -174.506 598.396 GPRESSURE: 43371000 101.547 -275.422 -297.878 -253.35 984.786 -48.8379 -295.575 -101.485 444.069 PRESSAVG: 43371000 -23.8793 18.989 19.7475 18.989 7.69741 -57.1257 19.7475 -57.1257 -9.07226 GPRESSAVG: 43371000 -24.0901 18.1524 20.7335 19.0014 8.12248 -57.6076 19.414 -59.0835 -8.12013 TIMING: 43371000 CPU: 20786.4, 0.00832264/step Wall: 20786.4, 0.00832264/step, 15.3252 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43371000 1865.2751 10483.5165 6915.6275 94.3013 -67876.9523 -518.4038 0.0000 0.0000 22164.8948 -26871.7409 313.2233 -49036.6358 -26699.5078 312.7283 470.9033 510.1340 311558.7486 -8.4181 -8.0293 PRESSURE: 43371500 379.959 212.842 156.465 212.842 414.567 -35.1029 156.465 -35.1029 934.275 GPRESSURE: 43371500 358.087 66.2883 62.0042 125.82 622.236 247.911 107.243 -130.034 785.876 PRESSAVG: 43371500 40.7441 12.7406 -52.376 12.7406 5.40569 5.02697 -52.376 5.02697 21.5404 GPRESSAVG: 43371500 42.2716 13.7702 -53.1381 10.3138 4.61697 3.49926 -54.5924 1.96806 21.3159 TIMING: 43371500 CPU: 20790.6, 0.00835031/step Wall: 20790.6, 0.00835031/step, 15.375 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43371500 1884.1314 10062.7079 6886.8079 72.9594 -67928.0073 -370.9199 0.0000 0.0000 21785.5024 -27606.8183 307.8619 -49392.3207 -27429.4593 310.3632 576.2673 588.7330 311223.5139 22.5634 22.7348 LDB: ============= START OF LOAD BALANCING ============== 20792.8 LDB: ============== END OF LOAD BALANCING =============== 20792.8 LDB: =============== DONE WITH MIGRATION ================ 20792.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20793.1 LDB: Largest compute 2950 load 0.038333 is 12.9% of average load 0.296015 LDB: Average compute 0.010156 is 3.4% of average load 0.296015 LDB: TIME 20793.1 LOAD: AVG 0.296015 MAX 0.322877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20793.1 LOAD: AVG 0.296015 MAX 0.322877 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20793.1 LOAD: AVG 0.296015 MAX 0.311511 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20793.1 LDB: =============== DONE WITH MIGRATION ================ 20793.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43372000 434.914 -197.266 25.4926 -197.266 -218.876 -25.163 25.4926 -25.163 302.055 GPRESSURE: 43372000 312.391 -108.821 198.491 -124.398 75.6538 155.486 -64.5525 -181.036 202.334 PRESSAVG: 43372000 14.7378 -4.30349 -20.7645 -4.30349 -38.6005 -42.3272 -20.7645 -42.3272 -10.218 GPRESSAVG: 43372000 15.4196 -3.23025 -21.6795 -3.763 -39.3221 -44.2924 -17.9295 -40.2426 -11.0464 TIMING: 43372000 CPU: 20794.8, 0.00843492/step Wall: 20794.8, 0.00843492/step, 15.5296 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43372000 1872.4458 10228.5098 6823.7162 74.5992 -68104.7435 -226.3855 0.0000 0.0000 21857.1038 -27474.7541 308.8738 -49331.8579 -27303.9937 309.7962 172.6978 196.7931 311005.9293 -11.3602 -11.6496 PRESSURE: 43372500 159.006 157.253 -155.34 157.253 -108.765 231.93 -155.34 231.93 -567.636 GPRESSURE: 43372500 181.659 227.592 -141.682 -49.8271 -145.777 171.411 70.8569 -8.72513 -486.776 PRESSAVG: 43372500 32.9251 -0.39091 -10.9081 -0.39091 -0.849525 -21.4919 -10.9081 -21.4919 3.83775 GPRESSAVG: 43372500 33.8494 -1.50785 -10.3385 -1.87033 -0.151592 -21.374 -13.7312 -23.6964 5.06877 TIMING: 43372500 CPU: 20799, 0.00837521/step Wall: 20799, 0.00837521/step, 15.4185 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43372500 1957.5849 10319.6800 6791.2711 88.3580 -68046.2472 -450.0442 0.0000 0.0000 21854.4238 -27484.9737 308.8359 -49339.3975 -27311.5260 309.7735 -172.4652 -150.2984 312563.3714 11.9711 12.9222 PRESSURE: 43373000 351.112 300.602 -383.222 300.602 404.653 -58.8344 -383.222 -58.8344 26.0301 GPRESSURE: 43373000 229.652 311.253 -181.334 268.517 469.065 88.767 -439.543 -249.771 176.866 PRESSAVG: 43373000 66.9745 -26.6823 -26.4439 -26.6823 -30.5101 -35.5082 -26.4439 -35.5082 -9.92624 GPRESSAVG: 43373000 68.2361 -28.1211 -27.7908 -24.1872 -31.3185 -36.6161 -24.3843 -34.0341 -10.0625 TIMING: 43373000 CPU: 20803.2, 0.00838613/step Wall: 20803.2, 0.00838613/step, 15.4375 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43373000 1826.4348 10371.4999 6834.5428 82.1026 -68197.4730 -384.5936 0.0000 0.0000 21976.0308 -27491.4557 310.5544 -49467.4864 -27317.9433 309.7859 260.5985 291.8610 310484.9634 8.8461 8.9517 LDB: ============= START OF LOAD BALANCING ============== 20806.2 LDB: ============== END OF LOAD BALANCING =============== 20806.2 LDB: =============== DONE WITH MIGRATION ================ 20806.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20806.6 LDB: Largest compute 754 load 0.037981 is 12.8% of average load 0.296298 LDB: Average compute 0.010210 is 3.4% of average load 0.296298 LDB: TIME 20806.6 LOAD: AVG 0.296298 MAX 0.32163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20806.6 LOAD: AVG 0.296298 MAX 0.32163 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20806.6 LOAD: AVG 0.296298 MAX 0.312466 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20806.6 LDB: =============== DONE WITH MIGRATION ================ 20806.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43373500 -75.8271 57.4889 -112.627 57.4889 -403.675 22.6015 -112.627 22.6015 -181.812 GPRESSURE: 43373500 -129.758 67.054 69.1532 0.47477 -287.427 -23.5868 -182.307 68.0753 -204.523 PRESSAVG: 43373500 -18.7459 -13.5591 39.2771 -13.5591 15.7404 -14.6133 39.2771 -14.6133 -9.78024 GPRESSAVG: 43373500 -18.2517 -14.2962 40.2587 -12.0492 16.8492 -14.7382 36.8514 -16.2795 -7.96716 TIMING: 43373500 CPU: 20807.4, 0.00843684/step Wall: 20807.4, 0.00843684/step, 15.5296 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43373500 1871.1999 10391.0827 6837.3789 86.7413 -67995.4753 -530.3928 0.0000 0.0000 21939.9839 -27399.4813 310.0450 -49339.4652 -27222.8017 309.6354 -220.4381 -207.2357 311779.9640 -4.2619 -3.1232 PRESSURE: 43374000 -244.7 68.4803 -19.921 68.4803 106.052 -175.394 -19.921 -175.394 -992.128 GPRESSURE: 43374000 7.44314 135.437 76.7673 39.9432 -4.6972 -8.9934 -153.001 -104.292 -1059.66 PRESSAVG: 43374000 51.1829 6.67838 14.3367 6.67838 -67.6311 -31.1476 14.3367 -31.1476 8.22652 GPRESSAVG: 43374000 53.1226 7.68427 12.3096 6.74897 -68.859 -33.1251 14.9275 -29.0397 8.03899 TIMING: 43374000 CPU: 20811.6, 0.00836761/step Wall: 20811.6, 0.00836761/step, 15.401 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43374000 1907.9778 10309.8934 6780.7282 81.1146 -67857.9647 -514.3068 0.0000 0.0000 21996.0745 -27296.4831 310.8376 -49292.5576 -27121.3932 310.3707 -376.9257 -352.3040 312284.3173 -2.7406 -2.5658 PRESSURE: 43374500 310.011 -26.505 -128.937 -26.505 472.899 40.1693 -128.937 40.1693 229.34 GPRESSURE: 43374500 319.498 -150.347 -155.868 267.938 494.971 152.472 -254.277 168.646 234.036 PRESSAVG: 43374500 25.9106 -0.266129 12.4431 -0.266129 -65.5631 71.2073 12.4431 71.2073 9.90436 GPRESSAVG: 43374500 23.6028 -2.28752 13.1827 0.897863 -65.2401 72.7168 11.9099 71.2777 8.65815 TIMING: 43374500 CPU: 20815.7, 0.00835566/step Wall: 20815.7, 0.00835566/step, 15.3779 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43374500 1811.1177 10385.2441 6825.8765 75.2586 -67629.7723 -624.3131 0.0000 0.0000 21758.9265 -27397.6619 307.4864 -49156.5885 -27238.2458 308.5734 337.4167 349.5014 311065.6496 -9.9161 -10.9931 LDB: ============= START OF LOAD BALANCING ============== 20819.7 LDB: ============== END OF LOAD BALANCING =============== 20819.7 LDB: =============== DONE WITH MIGRATION ================ 20819.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20820 LDB: Largest compute 2950 load 0.038209 is 12.9% of average load 0.296513 LDB: Average compute 0.010168 is 3.4% of average load 0.296513 LDB: TIME 20820 LOAD: AVG 0.296513 MAX 0.324716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20820 LOAD: AVG 0.296513 MAX 0.324716 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20820 LOAD: AVG 0.296513 MAX 0.31254 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20820 LDB: =============== DONE WITH MIGRATION ================ 20820 Info: useSync: 1 useProxySync: 0 PRESSURE: 43375000 139.721 -1.63351 357.904 -1.63351 -385.07 94.9008 357.904 94.9008 -542.283 GPRESSURE: 43375000 321.98 251.042 368.296 -53.8176 -510.14 216.639 325.551 -34.1977 -644.774 PRESSAVG: 43375000 10.529 -2.02819 -39.4273 -2.02819 -14.9613 -8.07432 -39.4273 -8.07432 4.74883 GPRESSAVG: 43375000 10.9266 -0.317938 -41.1335 -4.97855 -19.1613 -8.23736 -36.3255 -9.34784 4.94121 TIMING: 43375000 CPU: 20820, 0.00843916/step Wall: 20820, 0.00843916/step, 15.5304 hours remaining, 3845.140625 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: 43375000 1833.6788 10413.2558 6817.0582 92.2051 -67772.8960 -613.7095 0.0000 0.0000 21875.8439 -27354.5636 309.1386 -49230.4075 -27183.6974 309.0327 -262.5441 -277.6444 310698.5106 0.1055 -1.0979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43375000 WRITING COORDINATES TO DCD FILE AT STEP 43375000 WRITING COORDINATES TO RESTART FILE AT STEP 43375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43375500 -806.697 -388.541 -52.5002 -388.541 -879.821 -315.205 -52.5002 -315.205 45.1066 GPRESSURE: 43375500 -601.123 -245.745 46.772 -419.932 -1017.4 -229.991 -155.955 -349.651 0.989578 PRESSAVG: 43375500 -22.3013 -31.2356 -83.2243 -31.2356 -19.2856 67.0896 -83.2243 67.0896 -14.7069 GPRESSAVG: 43375500 -22.5545 -31.7199 -83.723 -30.0894 -17.6192 67.6849 -85.168 66.7469 -15.4625 TIMING: 43375500 CPU: 20824.2, 0.00843126/step Wall: 20824.2, 0.00843126/step, 15.5147 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43375500 1822.0417 10307.9351 6857.6724 82.7099 -67780.4663 -723.5492 0.0000 0.0000 21965.3733 -27468.2832 310.4038 -49433.6565 -27300.8631 309.0960 -547.1371 -539.1782 312149.2638 -18.7646 -18.5454 PRESSURE: 43376000 -586.781 58.0166 -46.4024 58.0166 -681.337 10.7827 -46.4024 10.7827 -325.97 GPRESSURE: 43376000 -655.705 -24.2412 -188.632 234.219 -594.675 105.213 112.298 56.4235 -237.336 PRESSAVG: 43376000 26.6479 -31.6692 -1.57897 -31.6692 41.5139 75.223 -1.57897 75.223 21.6022 GPRESSAVG: 43376000 26.9466 -30.2022 -1.42619 -33.2862 41.4898 75.5198 -2.68497 76.2685 20.7924 TIMING: 43376000 CPU: 20828.4, 0.00842143/step Wall: 20828.4, 0.00842143/step, 15.4954 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43376000 1852.7544 10273.2223 6809.9134 85.7096 -67465.1182 -849.5879 0.0000 0.0000 21875.1416 -27417.9647 309.1287 -49293.1063 -27242.0539 309.5413 -531.3624 -495.9052 311760.9248 29.9213 29.7430 LDB: ============= START OF LOAD BALANCING ============== 20833.2 LDB: ============== END OF LOAD BALANCING =============== 20833.2 LDB: =============== DONE WITH MIGRATION ================ 20833.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20833.5 LDB: Largest compute 754 load 0.042464 is 14.3% of average load 0.297599 LDB: Average compute 0.010229 is 3.4% of average load 0.297599 LDB: TIME 20833.5 LOAD: AVG 0.297599 MAX 0.325822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20833.5 LOAD: AVG 0.297599 MAX 0.325822 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20833.5 LOAD: AVG 0.297599 MAX 0.313291 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20833.5 LDB: =============== DONE WITH MIGRATION ================ 20833.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43376500 -341.596 227.507 -99.1607 227.507 -331.566 -295.26 -99.1607 -295.26 78.3831 GPRESSURE: 43376500 -386.029 91.4277 -139.721 148.034 -253.814 -319.722 -270.042 -238.909 50.3785 PRESSAVG: 43376500 4.1052 -30.2332 -27.8137 -30.2332 38.4553 41.7752 -27.8137 41.7752 3.0092 GPRESSAVG: 43376500 5.0372 -29.2177 -28.7803 -29.1415 37.981 41.1039 -26.8271 41.9186 4.13563 TIMING: 43376500 CPU: 20832.6, 0.00846648/step Wall: 20832.6, 0.00846648/step, 15.5772 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43376500 1850.3481 10278.0740 6748.1451 104.4236 -67623.2333 -817.3020 0.0000 0.0000 21945.5544 -27513.9900 310.1237 -49459.5444 -27338.4406 308.8934 -198.2594 -196.4879 310978.2234 15.1899 15.7179 PRESSURE: 43377000 126.307 46.2943 162.975 46.2943 -123.486 187.128 162.975 187.128 186.95 GPRESSURE: 43377000 50.2389 61.9884 146.073 52.8942 -143.66 357.422 235.873 16.0432 300.752 PRESSAVG: 43377000 40.1785 18.7002 15.7839 18.7002 0.859375 23.7234 15.7839 23.7234 23.9408 GPRESSAVG: 43377000 39.6714 15.9915 16.4265 18.8823 0.950742 25.9177 16.068 23.3016 24.1043 TIMING: 43377000 CPU: 20836.8, 0.00840817/step Wall: 20836.8, 0.00840818/step, 15.4687 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43377000 1836.9349 10149.4996 6793.9934 88.0536 -67611.4428 -634.7514 0.0000 0.0000 21928.8142 -27448.8985 309.8871 -49377.7126 -27287.3803 309.7072 63.2570 69.1102 311702.7798 21.6596 21.5755 PRESSURE: 43377500 209.236 -113.135 -269.498 -113.135 -130.746 212.879 -269.498 212.879 242.848 GPRESSURE: 43377500 310.381 56.4995 -265.729 -96.5219 28.6668 276.711 -102.151 -42.0264 53.6353 PRESSAVG: 43377500 -33.5656 -57.2743 0.868563 -57.2743 24.395 0.182571 0.868563 0.182571 2.51044 GPRESSAVG: 43377500 -33.5151 -55.5944 -1.10043 -56.9511 24.9644 -1.33085 3.80349 0.512602 3.83716 TIMING: 43377500 CPU: 20841, 0.0083717/step Wall: 20841, 0.0083717/step, 15.4004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43377500 1846.2646 10299.3593 6761.7616 79.1665 -67883.1797 -452.6645 0.0000 0.0000 21812.9329 -27536.3593 308.2496 -49349.2923 -27351.9689 308.3053 107.1127 130.8944 312778.8203 -2.2200 -1.5712 LDB: ============= START OF LOAD BALANCING ============== 20846.6 LDB: ============== END OF LOAD BALANCING =============== 20846.6 LDB: =============== DONE WITH MIGRATION ================ 20846.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20846.9 LDB: Largest compute 137 load 0.040577 is 13.7% of average load 0.296487 LDB: Average compute 0.010213 is 3.4% of average load 0.296487 LDB: TIME 20846.9 LOAD: AVG 0.296487 MAX 0.322195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20846.9 LOAD: AVG 0.296487 MAX 0.322195 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20846.9 LOAD: AVG 0.296487 MAX 0.312688 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20846.9 LDB: =============== DONE WITH MIGRATION ================ 20846.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43378000 153.047 180.366 -97.978 180.366 -72.2643 51.6442 -97.978 51.6442 164.262 GPRESSURE: 43378000 35.0559 229.331 0.558225 128.994 92.3812 -28.6522 -97.0206 35.6848 188.956 PRESSAVG: 43378000 84.8847 1.94127 10.1734 1.94127 -25.356 -16.9236 10.1734 -16.9236 0.32207 GPRESSAVG: 43378000 86.0075 2.48765 9.82097 3.02921 -24.0087 -18.454 8.87458 -16.059 0.251986 TIMING: 43378000 CPU: 20845.2, 0.00840978/step Wall: 20845.2, 0.00840978/step, 15.4693 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43378000 1856.3433 10331.6909 6803.1495 87.2574 -67891.6720 -501.0984 0.0000 0.0000 21896.3076 -27418.0217 309.4278 -49314.3294 -27235.9866 308.4605 81.6817 105.4644 311411.9328 19.9503 20.7503 PRESSURE: 43378500 84.225 -172.027 676.037 -172.027 -65.6421 -80.4307 676.037 -80.4307 88.0197 GPRESSURE: 43378500 7.92899 -6.92848 410.899 -220.617 71.335 -0.388152 549.372 -131.36 116.145 PRESSAVG: 43378500 -0.754845 -26.4141 25.8204 -26.4141 16.0013 14.4633 25.8204 14.4633 -0.418159 GPRESSAVG: 43378500 -0.272779 -27.4983 24.478 -24.3315 18.2076 16.0634 24.8164 15.5801 -0.774416 TIMING: 43378500 CPU: 20849.4, 0.00836027/step Wall: 20849.4, 0.00836027/step, 15.3771 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43378500 1916.4898 10320.7812 6785.3127 86.6760 -68041.1269 -361.4934 0.0000 0.0000 22071.9135 -27221.4471 311.9094 -49293.3607 -27050.5333 310.3443 35.5342 65.1363 311008.7054 4.9428 5.7201 PRESSURE: 43379000 -74.3604 2.81412 -485.791 2.81412 391.212 -11.6473 -485.791 -11.6473 -22.7049 GPRESSURE: 43379000 111.385 -42.4038 -568.22 129.195 292.755 -94.7954 -432.827 178.417 -1.68588 PRESSAVG: 43379000 -36.8553 -45.7782 49.9332 -45.7782 33.2473 29.2915 49.9332 29.2915 11.7074 GPRESSAVG: 43379000 -36.7362 -44.8498 51.2845 -44.8149 32.1495 29.8295 49.0934 29.3209 12.8379 TIMING: 43379000 CPU: 20853.6, 0.00845481/step Wall: 20853.6, 0.00845481/step, 15.5498 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43379000 1806.7744 10188.9769 6801.6472 76.9491 -67801.1671 -583.0041 0.0000 0.0000 22163.1768 -27346.6469 313.1990 -49509.8236 -27163.0648 310.2618 98.0491 134.1514 310335.2808 2.6998 2.7504 PRESSURE: 43379500 -713.294 -128.836 147.802 -128.836 -188.578 77.096 147.802 77.096 -521.014 GPRESSURE: 43379500 -581.59 -197.322 234.892 -108.904 -102.586 -105.872 -87.2281 -72.4098 -654.159 PRESSAVG: 43379500 -30.9619 -12.3904 3.1282 -12.3904 -2.99533 16.6981 3.1282 16.6981 10.9074 GPRESSAVG: 43379500 -32.5488 -13.0289 2.5343 -11.2119 -3.45831 18.2191 5.04241 16.3736 9.45704 TIMING: 43379500 CPU: 20857.8, 0.00838681/step Wall: 20857.8, 0.00838681/step, 15.4236 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43379500 1837.8010 10211.2077 6833.1934 89.1694 -67443.5606 -912.8921 0.0000 0.0000 22066.7090 -27318.3721 311.8358 -49385.0811 -27140.9414 310.1007 -474.2952 -446.1116 311106.5317 -7.6833 -8.8500 LDB: ============= START OF LOAD BALANCING ============== 20860 LDB: ============== END OF LOAD BALANCING =============== 20860 LDB: =============== DONE WITH MIGRATION ================ 20860.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20860.4 LDB: Largest compute 94 load 0.038879 is 13.1% of average load 0.297551 LDB: Average compute 0.010204 is 3.4% of average load 0.297551 LDB: TIME 20860.4 LOAD: AVG 0.297551 MAX 0.325864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20860.4 LOAD: AVG 0.297551 MAX 0.325864 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20860.4 LOAD: AVG 0.297551 MAX 0.313712 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20860.4 LDB: =============== DONE WITH MIGRATION ================ 20860.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43380000 WRITING COORDINATES TO RESTART FILE AT STEP 43380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43380000 -468.748 149.606 287.938 149.606 4.27962 33.7005 287.938 33.7005 -172.974 GPRESSURE: 43380000 -545.227 59.6496 343.754 66.5917 -19.2734 -18.1472 298.533 143.498 2.5136 PRESSAVG: 43380000 31.8996 -91.886 -30.6107 -91.886 -18.8914 27.0047 -30.6107 27.0047 -21.5433 GPRESSAVG: 43380000 33.2076 -92.9826 -32.2397 -94.1725 -17.3489 26.9789 -29.198 27.7326 -24.2093 TIMING: 43380000 CPU: 20862.1, 0.00847625/step Wall: 20862.1, 0.00847625/step, 15.5869 hours remaining, 3845.140625 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: 43380000 1883.8041 10357.3980 6801.7843 78.1851 -67543.0789 -719.5036 0.0000 0.0000 21911.6544 -27229.7567 309.6447 -49141.4111 -27059.5845 309.5354 -212.4809 -187.3288 310610.1760 -2.8450 -2.7835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43380000 PRESSURE: 43380500 -124.434 -256.142 -185.114 -256.142 -182.851 274.8 -185.114 274.8 47.7926 GPRESSURE: 43380500 -63.268 -266.241 -80.0728 -224.897 -245.669 95.4377 -115.116 169.478 89.8017 PRESSAVG: 43380500 1.46603 -66.0303 -33.2876 -66.0303 -53.114 25.8524 -33.2876 25.8524 15.3553 GPRESSAVG: 43380500 -1.08622 -69.005 -31.5682 -64.7476 -51.7358 23.9183 -33.2432 26.4343 15.898 TIMING: 43380500 CPU: 20866.2, 0.00834955/step Wall: 20866.2, 0.00834955/step, 15.3527 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43380500 1845.4718 10195.4542 6842.1635 81.4035 -67609.7024 -688.3968 0.0000 0.0000 22025.6337 -27307.9725 311.2554 -49333.6062 -27135.8459 309.4446 -86.4976 -73.0452 311452.4013 -12.0976 -12.3080 PRESSURE: 43381000 -28.9465 159.681 91.8287 159.681 761.321 -175.559 91.8287 -175.559 -124.32 GPRESSURE: 43381000 61.2333 176.828 102.6 -18.511 726.674 -159.892 5.47639 -182.603 -104.078 PRESSAVG: 43381000 -17.3632 -55.8068 -10.0539 -55.8068 -8.65181 12.9591 -10.0539 12.9591 -30.6882 GPRESSAVG: 43381000 -15.9548 -54.6085 -10.1766 -55.8906 -10.7048 13.1178 -9.07593 10.0643 -27.7614 TIMING: 43381000 CPU: 20870.4, 0.00838476/step Wall: 20870.4, 0.00838476/step, 15.4163 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43381000 1938.7266 10399.4053 6824.2425 69.2838 -67833.0678 -632.3289 0.0000 0.0000 22078.4464 -27155.2920 312.0017 -49233.7384 -26989.8982 310.6881 202.6850 227.9428 309959.4447 -18.9010 -18.1403 LDB: ============= START OF LOAD BALANCING ============== 20873.5 LDB: ============== END OF LOAD BALANCING =============== 20873.5 LDB: =============== DONE WITH MIGRATION ================ 20873.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20873.8 LDB: Largest compute 2950 load 0.040653 is 13.7% of average load 0.296790 LDB: Average compute 0.010191 is 3.4% of average load 0.296790 LDB: TIME 20873.8 LOAD: AVG 0.29679 MAX 0.320739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20873.8 LOAD: AVG 0.29679 MAX 0.320739 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20873.8 LOAD: AVG 0.29679 MAX 0.31232 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20873.8 LDB: =============== DONE WITH MIGRATION ================ 20873.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43381500 290.587 -118.251 -175.579 -118.251 -140.648 120.157 -175.579 120.157 -47.481 GPRESSURE: 43381500 277.622 91.6314 -286.727 -69.0525 -211.737 -39.8019 26.1 134.21 36.6957 PRESSAVG: 43381500 -12.453 -29.5029 8.15499 -29.5029 61.4843 22.0635 8.15499 22.0635 33.5977 GPRESSAVG: 43381500 -12.4254 -29.8791 8.38476 -28.098 64.2432 18.7353 10.1108 23.5815 33.2406 TIMING: 43381500 CPU: 20874.6, 0.008399/step Wall: 20874.6, 0.008399/step, 15.4413 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43381500 1856.4851 10391.2605 6752.6691 75.2298 -67826.3752 -526.3440 0.0000 0.0000 21948.4024 -27328.6722 310.1640 -49277.0746 -27157.9233 310.0023 34.1526 34.1936 310857.4529 27.5430 28.3528 PRESSURE: 43382000 331.137 -179.402 68.875 -179.402 252.823 10.8866 68.875 10.8866 209.861 GPRESSURE: 43382000 320.185 -168.014 168.362 -134.312 315.593 21.8777 91.7056 12.0539 130.22 PRESSAVG: 43382000 -45.667 -110.67 13.6222 -110.67 43.8265 -22.0989 13.6222 -22.0989 17.3822 GPRESSAVG: 43382000 -46.2744 -108.121 14.1148 -111.675 44.7046 -22.0385 11.4626 -22.6932 17.2567 TIMING: 43382000 CPU: 20878.9, 0.00849125/step Wall: 20878.9, 0.00849125/step, 15.6097 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43382000 1828.1601 10249.6170 6812.6478 88.5711 -67761.3993 -588.0311 0.0000 0.0000 21871.7483 -27498.6861 309.0807 -49370.4344 -27326.1686 309.9337 264.6071 255.3328 311095.7503 5.1806 5.2290 PRESSURE: 43382500 81.7763 5.91578 -220.663 5.91578 -310.78 -178.508 -220.663 -178.508 43.8013 GPRESSURE: 43382500 -36.8773 -107.692 -98.3305 214.749 -125.672 -296.328 -21.3081 -46.2406 -47.8761 PRESSAVG: 43382500 -14.1558 -41.2243 -7.04856 -41.2243 42.3321 20.8131 -7.04856 20.8131 28.0245 GPRESSAVG: 43382500 -12.6083 -40.3845 -6.84014 -42.213 39.509 18.7878 -6.30891 19.766 27.2535 TIMING: 43382500 CPU: 20883.1, 0.00839666/step Wall: 20883.1, 0.00839666/step, 15.4347 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43382500 1894.9246 10249.5429 6732.9508 84.7947 -67775.3365 -489.6674 0.0000 0.0000 21831.1167 -27471.6743 308.5065 -49302.7910 -27311.1360 308.8270 -61.7342 -70.1417 311689.0438 18.7336 18.0514 LDB: ============= START OF LOAD BALANCING ============== 20887 LDB: ============== END OF LOAD BALANCING =============== 20887 LDB: =============== DONE WITH MIGRATION ================ 20887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20887.3 LDB: Largest compute 1910 load 0.037891 is 12.7% of average load 0.297213 LDB: Average compute 0.010205 is 3.4% of average load 0.297213 LDB: TIME 20887.3 LOAD: AVG 0.297213 MAX 0.321779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20887.3 LOAD: AVG 0.297213 MAX 0.321779 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20887.3 LOAD: AVG 0.297213 MAX 0.313466 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20887.3 LDB: =============== DONE WITH MIGRATION ================ 20887.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43383000 -0.350236 -621.543 -93.1416 -621.543 323.147 -56.0923 -93.1416 -56.0923 -269.026 GPRESSURE: 43383000 -24.2128 -537.166 -192.264 -360.102 270.521 -21.4665 -188.182 -43.8573 -141.424 PRESSAVG: 43383000 58.1177 -1.93566 17.5425 -1.93566 -36.7546 12.7966 17.5425 12.7966 3.60397 GPRESSAVG: 43383000 57.4604 -1.36266 17.677 0.012672 -37.2833 14.0567 15.8816 12.0368 3.37393 TIMING: 43383000 CPU: 20887.3, 0.00841751/step Wall: 20887.3, 0.00841751/step, 15.4719 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43383000 1901.0645 10409.9153 6768.1008 89.9495 -67794.5464 -579.9451 0.0000 0.0000 21987.4446 -27218.0168 310.7157 -49205.4614 -27049.2873 309.7362 17.9237 34.9614 310784.0185 8.3224 7.8503 PRESSURE: 43383500 -351.005 236.03 -49.1409 236.03 -76.9854 124.298 -49.1409 124.298 21.734 GPRESSURE: 43383500 -525.328 120.966 -74.8849 216.683 -32.0294 -55.1168 -170.475 310.151 154.861 PRESSAVG: 43383500 26.6609 -19.1495 -26.7677 -19.1495 -17.0642 -19.1477 -26.7677 -19.1477 22.0651 GPRESSAVG: 43383500 25.5524 -19.0245 -27.7757 -21.0003 -16.0643 -20.5861 -24.7432 -17.8456 22.96 TIMING: 43383500 CPU: 20891.5, 0.00842119/step Wall: 20891.5, 0.00842119/step, 15.4774 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43383500 1862.6744 10309.1210 6842.8362 77.2137 -68065.9041 -191.6642 0.0000 0.0000 21887.4062 -27278.3168 309.3020 -49165.7231 -27108.5873 309.6896 -135.4187 -134.1655 312204.0847 10.5540 10.8160 PRESSURE: 43384000 -426.784 -91.4116 -179.723 -91.4116 -364.45 -125.384 -179.723 -125.384 -274.807 GPRESSURE: 43384000 -273.503 -174.975 -173.994 -81.4028 -491.903 -211.141 -11.4959 88.9317 -339.485 PRESSAVG: 43384000 71.4944 -21.07 3.92503 -21.07 -77.5133 -59.0805 3.92503 -59.0805 -7.67596 GPRESSAVG: 43384000 73.0544 -22.3551 3.90506 -19.6214 -77.6384 -58.8295 3.66332 -59.6427 -8.52967 TIMING: 43384000 CPU: 20895.7, 0.00836155/step Wall: 20895.7, 0.00836155/step, 15.3667 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43384000 1880.0542 10254.5271 6754.8085 84.2426 -67585.6669 -723.6208 0.0000 0.0000 21735.2407 -27600.4146 307.1517 -49335.6553 -27423.5404 309.5266 -355.3471 -368.2969 312254.0238 -4.5649 -4.3712 LDB: ============= START OF LOAD BALANCING ============== 20900.4 LDB: ============== END OF LOAD BALANCING =============== 20900.4 LDB: =============== DONE WITH MIGRATION ================ 20900.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20900.8 LDB: Largest compute 2959 load 0.042680 is 14.4% of average load 0.296704 LDB: Average compute 0.010180 is 3.4% of average load 0.296704 LDB: TIME 20900.8 LOAD: AVG 0.296704 MAX 0.323309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20900.8 LOAD: AVG 0.296704 MAX 0.323309 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20900.8 LOAD: AVG 0.296704 MAX 0.312922 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20900.8 LDB: =============== DONE WITH MIGRATION ================ 20900.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43384500 -248.894 -68.2196 -30.3327 -68.2196 -34.3767 50.5671 -30.3327 50.5671 303.051 GPRESSURE: 43384500 -247.327 -180.908 -70.4732 -52.3192 129.695 -149.2 -228.955 46.3041 255.402 PRESSAVG: 43384500 37.2921 -60.5858 -65.447 -60.5858 -69.3634 24.2997 -65.447 24.2997 14.1196 GPRESSAVG: 43384500 37.5706 -59.6941 -66.4996 -60.4848 -69.9235 23.5084 -65.5686 24.7681 15.1104 TIMING: 43384500 CPU: 20899.9, 0.00845774/step Wall: 20899.9, 0.00845774/step, 15.5423 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43384500 1828.9637 10194.3252 6767.5462 92.4014 -67701.3959 -641.3025 0.0000 0.0000 21919.5859 -27539.8759 309.7567 -49459.4618 -27367.3841 307.7998 6.5935 45.9234 311311.1807 -5.9839 -5.7475 WRITING COORDINATES TO DCD FILE AT STEP 43385000 WRITING COORDINATES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43385000 325.728 -375.959 -237.795 -375.959 -148.493 21.4266 -237.795 21.4266 197.032 GPRESSURE: 43385000 146.433 -285.768 -322.624 -399.518 -67.6926 -85.6673 -59.3119 187.38 310.916 PRESSAVG: 43385000 23.6196 -16.6147 -13.4426 -16.6147 -73.5844 -27.6705 -13.4426 -27.6705 6.95685 GPRESSAVG: 43385000 22.4971 -18.6009 -15.3325 -17.8952 -73.2001 -26.6367 -13.7042 -28.2246 7.35105 TIMING: 43385000 CPU: 20904.1, 0.00845998/step Wall: 20904.1, 0.00845998/step, 15.5452 hours remaining, 3845.140625 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: 43385000 1871.9990 10278.4531 6765.4956 91.2102 -67622.6491 -704.5649 0.0000 0.0000 22105.4916 -27214.5645 312.3839 -49320.0561 -27035.0920 309.8941 124.7552 129.8854 312171.3418 -14.3360 -14.4506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43385000 PRESSURE: 43385500 46.8954 -163.199 351.816 -163.199 303.343 220.747 351.816 220.747 -99.1786 GPRESSURE: 43385500 75.6317 151.68 144.416 -235.178 262.551 179.564 328.48 49.4609 -2.01462 PRESSAVG: 43385500 45.7629 -6.78821 -14.6969 -6.78821 -120.152 30.7865 -14.6969 30.7865 2.77805 GPRESSAVG: 43385500 46.3511 -6.32834 -11.2531 -6.8332 -120.104 33.1212 -13.4172 30.8687 0.352422 TIMING: 43385500 CPU: 20908.3, 0.00839508/step Wall: 20908.3, 0.00839508/step, 15.4248 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43385500 1884.4653 10347.3382 6742.6721 84.5260 -67551.7588 -672.8807 0.0000 0.0000 22098.0910 -27067.5469 312.2793 -49165.6379 -26891.1523 310.7960 83.6867 112.0561 311245.2103 -23.8703 -24.4667 LDB: ============= START OF LOAD BALANCING ============== 20913.9 LDB: ============== END OF LOAD BALANCING =============== 20913.9 LDB: =============== DONE WITH MIGRATION ================ 20913.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20914.3 LDB: Largest compute 132 load 0.037835 is 12.8% of average load 0.296594 LDB: Average compute 0.010180 is 3.4% of average load 0.296594 LDB: TIME 20914.3 LOAD: AVG 0.296594 MAX 0.319264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20914.3 LOAD: AVG 0.296594 MAX 0.319264 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20914.3 LOAD: AVG 0.296594 MAX 0.312027 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20914.3 LDB: =============== DONE WITH MIGRATION ================ 20914.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43386000 400.35 92.7712 -114.294 92.7712 286.566 -196.455 -114.294 -196.455 -284.967 GPRESSURE: 43386000 374.769 95.7912 -146.196 -3.74756 542.478 -290.569 -39.8819 -296.911 -460.65 PRESSAVG: 43386000 56.0948 1.1629 1.53773 1.1629 -36.4798 0.0789059 1.53773 0.0789059 14.2956 GPRESSAVG: 43386000 55.973 -0.727149 0.619643 3.03964 -37.6631 -3.06733 1.4541 -0.28899 12.6899 TIMING: 43386000 CPU: 20912.6, 0.00846165/step Wall: 20912.6, 0.00846165/step, 15.5459 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43386000 1883.8311 10352.7762 6752.9516 76.9678 -67769.9896 -599.9778 0.0000 0.0000 21971.8435 -27331.5972 310.4952 -49303.4407 -27157.0897 311.0145 133.9830 152.1990 311292.5264 11.3035 10.3333 PRESSURE: 43386500 -527.97 -234.772 -172.252 -234.772 -199.191 -108.509 -172.252 -108.509 22.6922 GPRESSURE: 43386500 -500.096 -183.987 -92.0253 -242.598 -99.9246 51.7491 26.7496 -88.6398 -26.2879 PRESSAVG: 43386500 14.499 10.4619 -43.7634 10.4619 40.8878 -18.9033 -43.7634 -18.9033 25.6264 GPRESSAVG: 43386500 13.5965 10.5604 -42.7766 10.3803 40.6885 -20.4109 -43.8924 -19.5468 25.8395 TIMING: 43386500 CPU: 20916.8, 0.00844486/step Wall: 20916.8, 0.00844486/step, 15.5139 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43386500 1872.2275 10444.8174 6867.2023 75.3268 -67610.5661 -740.1034 0.0000 0.0000 21969.8023 -27121.2932 310.4664 -49091.0955 -26948.9360 310.8799 -234.8229 -208.7696 311610.4584 27.0044 26.7082 PRESSURE: 43387000 457.695 -316.325 41.9199 -316.325 384.643 557.088 41.9199 557.088 608.561 GPRESSURE: 43387000 614.872 -647.664 130.932 -241.825 306.995 484.066 68.0147 541.919 709.884 PRESSAVG: 43387000 32.5511 36.9437 75.0977 36.9437 -5.24917 32.0892 75.0977 32.0892 -6.17567 GPRESSAVG: 43387000 33.0242 37.6924 74.8415 37.4111 -5.71825 31.7931 76.8729 30.0216 -6.05914 TIMING: 43387000 CPU: 20921, 0.00841571/step Wall: 20921, 0.00841571/step, 15.4592 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43387000 1890.3429 10304.0289 6838.0612 91.4302 -67739.4540 -457.4955 0.0000 0.0000 21927.1636 -27145.9227 309.8638 -49073.0863 -26970.5015 310.4131 483.6332 543.9170 310382.5098 7.0421 7.0823 PRESSURE: 43387500 -262.768 -10.6826 145.902 -10.6826 5.85521 -467.64 145.902 -467.64 428.659 GPRESSURE: 43387500 -125.824 -12.1223 146.479 -110.082 -2.87113 -351.604 154.889 -247.305 413.091 PRESSAVG: 43387500 9.73542 -69.8141 -22.8766 -69.8141 -14.1487 43.2818 -22.8766 43.2818 -17.0305 GPRESSAVG: 43387500 10.6306 -70.7281 -21.5387 -67.1316 -15.025 43.6245 -24.2126 40.8983 -16.2243 TIMING: 43387500 CPU: 20925.2, 0.00841097/step Wall: 20925.2, 0.00841097/step, 15.4493 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43387500 1878.4212 10205.3377 6870.9773 91.3988 -67758.0439 -561.6758 0.0000 0.0000 22055.4894 -27218.0952 311.6773 -49273.5846 -27032.5584 309.7242 57.2488 94.7986 310276.4064 -7.1479 -6.8729 LDB: ============= START OF LOAD BALANCING ============== 20927.4 LDB: ============== END OF LOAD BALANCING =============== 20927.4 LDB: =============== DONE WITH MIGRATION ================ 20927.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20927.8 LDB: Largest compute 132 load 0.038037 is 12.8% of average load 0.296998 LDB: Average compute 0.010216 is 3.4% of average load 0.296998 LDB: TIME 20927.8 LOAD: AVG 0.296998 MAX 0.321236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20927.8 LOAD: AVG 0.296998 MAX 0.321236 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20927.8 LOAD: AVG 0.296998 MAX 0.313164 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20927.8 LDB: =============== DONE WITH MIGRATION ================ 20927.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43388000 -227.531 112.427 60.3705 112.427 -484.773 -293.211 60.3705 -293.211 -462.867 GPRESSURE: 43388000 -159.874 116.507 77.6825 -2.26413 -311.186 -302.272 148.404 -292.665 -562.079 PRESSAVG: 43388000 -50.2098 -30.9429 -36.1807 -30.9429 -40.3417 8.43265 -36.1807 8.43265 -25.4796 GPRESSAVG: 43388000 -49.9188 -29.5349 -36.7155 -32.9262 -39.6084 8.55173 -37.632 8.32014 -26.1188 TIMING: 43388000 CPU: 20929.4, 0.00845196/step Wall: 20929.4, 0.00845196/step, 15.5234 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43388000 1888.3211 10353.0743 6821.4931 85.8980 -68016.0869 -439.4599 0.0000 0.0000 22046.8520 -27259.9083 311.5552 -49306.7603 -27079.8685 310.7914 -391.7238 -344.3793 311882.1853 -38.6771 -38.5487 PRESSURE: 43388500 -20.2797 -30.3801 16.7243 -30.3801 -419.365 142.51 16.7243 142.51 73.0156 GPRESSURE: 43388500 -81.1141 -163.506 -59.0412 19.4493 -278.295 152.466 82.1727 299.615 -37.5751 PRESSAVG: 43388500 28.4042 19.1861 -40.7142 19.1861 -36.0681 -12.117 -40.7142 -12.117 -13.3387 GPRESSAVG: 43388500 28.6348 19.0354 -39.0295 20.49 -38.3892 -11.4887 -40.9904 -11.7828 -10.7994 TIMING: 43388500 CPU: 20933.7, 0.00848505/step Wall: 20933.7, 0.00848505/step, 15.583 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43388500 1906.5771 10352.1959 6801.9026 80.4634 -68047.1255 -452.0821 0.0000 0.0000 21699.3072 -27658.7615 306.6439 -49358.0687 -27492.9209 309.4819 -122.2096 -132.3281 310438.5487 -7.0009 -6.8513 PRESSURE: 43389000 278.932 -86.3435 -132.835 -86.3435 10.9868 192.589 -132.835 192.589 162.756 GPRESSURE: 43389000 118.737 -210.443 -102.832 3.48743 120.351 128.765 23.1233 28.739 269.143 PRESSAVG: 43389000 -15.8171 -7.24034 -5.67808 -7.24034 44.8517 -25.0275 -5.67808 -25.0275 4.59631 GPRESSAVG: 43389000 -18.1815 -4.5076 -5.30981 -4.27412 47.404 -22.2851 -4.88498 -24.694 3.52764 TIMING: 43389000 CPU: 20937.9, 0.00848963/step Wall: 20937.9, 0.00848963/step, 15.5903 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43389000 1878.3701 10444.9582 6816.8898 85.4105 -67885.2948 -602.6043 0.0000 0.0000 21995.6482 -27266.6223 310.8316 -49262.2704 -27101.8853 308.9277 150.8915 169.4101 311680.0603 11.2103 10.9167 LDB: ============= START OF LOAD BALANCING ============== 20941 LDB: ============== END OF LOAD BALANCING =============== 20941 LDB: =============== DONE WITH MIGRATION ================ 20941 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20941.3 LDB: Largest compute 132 load 0.039789 is 13.4% of average load 0.296079 LDB: Average compute 0.010177 is 3.4% of average load 0.296079 LDB: TIME 20941.3 LOAD: AVG 0.296079 MAX 0.319439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20941.3 LOAD: AVG 0.296079 MAX 0.319439 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20941.3 LOAD: AVG 0.296079 MAX 0.312006 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20941.3 LDB: =============== DONE WITH MIGRATION ================ 20941.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43389500 -523.039 50.8388 -220.377 50.8388 -87.9076 -389.783 -220.377 -389.783 86.8374 GPRESSURE: 43389500 -533.901 -86.9776 -229.718 72.7599 -76.2056 -302.906 -236.902 -260.872 117.741 PRESSAVG: 43389500 -54.4259 -30.1926 -13.186 -30.1926 32.1341 -50.8462 -13.186 -50.8462 22.6168 GPRESSAVG: 43389500 -53.9439 -31.2268 -11.524 -29.656 33.9421 -51.5318 -15.5148 -50.2384 24.1948 TIMING: 43389500 CPU: 20942.1, 0.00845063/step Wall: 20942.1, 0.00845063/step, 15.5175 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43389500 1917.0796 10336.2327 6830.9932 80.7566 -67944.3307 -453.6059 0.0000 0.0000 22086.1807 -27146.6938 312.1110 -49232.8745 -26981.6753 310.2719 -174.7030 -164.1218 311587.1651 0.1083 1.3977 WRITING COORDINATES TO DCD FILE AT STEP 43390000 WRITING COORDINATES TO RESTART FILE AT STEP 43390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43390000 299.453 -149.992 -73.0528 -149.992 111.11 -157.145 -73.0528 -157.145 431.162 GPRESSURE: 43390000 209.784 -346.064 -39.6626 29.242 130.182 -187.853 -100.547 -89.4646 525.821 PRESSAVG: 43390000 3.90839 -4.76705 38.1697 -4.76705 7.50133 -51.4942 38.1697 -51.4942 -30.6425 GPRESSAVG: 43390000 2.92563 -7.62176 39.0328 -3.70943 6.67971 -50.7909 39.429 -52.6658 -29.8886 TIMING: 43390000 CPU: 20946.3, 0.00842164/step Wall: 20946.3, 0.00842164/step, 15.4631 hours remaining, 3845.140625 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: 43390000 1836.0250 10402.4670 6843.8678 91.1699 -67996.7023 -296.0291 0.0000 0.0000 21953.9730 -27165.2288 310.2427 -49119.2017 -26999.3100 310.3467 280.5749 288.5957 312877.2668 -6.4109 -6.7611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43390000 PRESSURE: 43390500 534.687 179.403 -11.872 179.403 45.3519 147.122 -11.872 147.122 580.66 GPRESSURE: 43390500 544.868 246.14 53.7916 141.094 73.074 190.564 -14.5961 161.516 675.754 PRESSAVG: 43390500 -1.32092 62.6421 0.0102728 62.6421 8.67678 -33.7296 0.0102728 -33.7296 15.6713 GPRESSAVG: 43390500 0.536279 62.8841 -0.311358 62.6277 8.89193 -34.5233 -2.04068 -31.5014 14.5877 TIMING: 43390500 CPU: 20950.5, 0.00840717/step Wall: 20950.5, 0.00840717/step, 15.4353 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43390500 1835.9908 10360.5784 6900.4957 79.1275 -67713.9266 -385.7735 0.0000 0.0000 22004.2890 -26919.2187 310.9537 -48923.5077 -26749.5423 311.7632 386.8996 431.2320 312109.2486 7.6757 8.0053 LDB: ============= START OF LOAD BALANCING ============== 20954.5 LDB: ============== END OF LOAD BALANCING =============== 20954.5 LDB: =============== DONE WITH MIGRATION ================ 20954.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20954.8 LDB: Largest compute 1114 load 0.039383 is 13.3% of average load 0.296506 LDB: Average compute 0.010206 is 3.4% of average load 0.296506 LDB: TIME 20954.8 LOAD: AVG 0.296506 MAX 0.323713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20954.8 LOAD: AVG 0.296506 MAX 0.323713 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20954.8 LOAD: AVG 0.296506 MAX 0.312524 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20954.8 LDB: =============== DONE WITH MIGRATION ================ 20954.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43391000 724.283 427.583 294.92 427.583 159.181 157.93 294.92 157.93 267.365 GPRESSURE: 43391000 492.254 384.003 222.179 266.688 261.488 160.847 -64.874 311.579 437.277 PRESSAVG: 43391000 -1.21961 35.2508 17.7135 35.2508 53.3716 -28.0198 17.7135 -28.0198 12.8414 GPRESSAVG: 43391000 -2.34033 33.9583 17.6083 36.4919 55.248 -26.9063 16.0622 -28.6529 14.5012 TIMING: 43391000 CPU: 20954.8, 0.00844264/step Wall: 20954.8, 0.00844264/step, 15.4993 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43391000 1864.5473 10445.9804 6880.5695 87.9366 -67709.8320 -423.8561 0.0000 0.0000 21758.0132 -27096.6411 307.4735 -48854.6543 -26934.6587 310.6488 383.6097 397.0063 312671.7416 21.6645 22.4696 PRESSURE: 43391500 195.211 -458.722 52.6896 -458.722 271.724 179.29 52.6896 179.29 413.398 GPRESSURE: 43391500 215.999 -301.069 -100.101 -324.142 361.381 286.948 84.6475 186.242 311.155 PRESSAVG: 43391500 10.5661 -32.0229 19.6353 -32.0229 26.3114 -69.9927 19.6353 -69.9927 20.057 GPRESSAVG: 43391500 11.4103 -31.3015 20.006 -33.7741 25.661 -71.8514 20.1373 -68.1497 17.9127 TIMING: 43391500 CPU: 20959, 0.00842846/step Wall: 20959, 0.00842846/step, 15.4721 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43391500 1854.5724 10430.1311 6817.3341 84.6709 -67484.2018 -709.4310 0.0000 0.0000 22050.8462 -26956.0780 311.6116 -49006.9243 -26787.5904 310.2933 293.4446 296.1783 312612.4933 18.9781 18.3280 PRESSURE: 43392000 -294.486 -181.223 4.12651 -181.223 218.898 295.461 4.12651 295.461 -220.752 GPRESSURE: 43392000 -189.054 -261.036 59.0099 68.174 154.48 311.209 58.545 231.331 -161.033 PRESSAVG: 43392000 47.3985 -24.443 4.05842 -24.443 -12.0969 21.499 4.05842 21.499 -6.17851 GPRESSAVG: 43392000 46.626 -24.9118 2.91429 -24.4377 -13.0254 21.617 5.42568 23.3049 -5.33064 TIMING: 43392000 CPU: 20963.1, 0.00831672/step Wall: 20963.1, 0.00831672/step, 15.2658 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43392000 1831.7388 10251.5555 6807.5749 90.0572 -67539.0695 -606.5117 0.0000 0.0000 22052.3454 -27112.3094 311.6328 -49164.6548 -26939.4661 310.8495 -98.7801 -65.2026 314100.9258 9.7077 9.4233 LDB: ============= START OF LOAD BALANCING ============== 20967.9 LDB: ============== END OF LOAD BALANCING =============== 20967.9 LDB: =============== DONE WITH MIGRATION ================ 20967.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20968.2 LDB: Largest compute 137 load 0.038581 is 13.0% of average load 0.296378 LDB: Average compute 0.010179 is 3.4% of average load 0.296378 LDB: TIME 20968.2 LOAD: AVG 0.296378 MAX 0.321303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20968.2 LOAD: AVG 0.296378 MAX 0.321303 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20968.2 LOAD: AVG 0.296378 MAX 0.312167 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20968.2 LDB: =============== DONE WITH MIGRATION ================ 20968.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43392500 199.914 -246.868 -274.397 -246.868 -246.651 -9.79771 -274.397 -9.79771 85.7323 GPRESSURE: 43392500 -11.6622 -315.378 -144.555 -131.872 -236.485 -156.226 -183.145 -135.823 365.392 PRESSAVG: 43392500 -37.9328 -92.4567 -9.29979 -92.4567 36.5204 19.3079 -9.29979 19.3079 9.98432 GPRESSAVG: 43392500 -37.2898 -92.9365 -7.83047 -94.2373 38.1 19.5834 -10.5897 20.0408 7.62942 TIMING: 43392500 CPU: 20967.3, 0.00841704/step Wall: 20967.3, 0.00841704/step, 15.4488 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43392500 1894.8403 10462.6508 6791.3621 78.2487 -67365.5569 -741.9216 0.0000 0.0000 21947.4341 -26932.9425 310.1503 -48880.3767 -26765.2225 311.4535 12.9982 39.0816 311500.5095 2.8573 2.8132 PRESSURE: 43393000 23.1669 -222.52 -361.086 -222.52 349.267 -496.093 -361.086 -496.093 348.203 GPRESSURE: 43393000 77.7636 -225.737 -389.157 -111.229 360.687 -578.613 -121.505 -371.417 296.504 PRESSAVG: 43393000 9.09716 -82.2047 53.0117 -82.2047 5.45627 31.9576 53.0117 31.9576 -2.49561 GPRESSAVG: 43393000 10.1994 -79.7938 51.0666 -83.5456 7.50549 32.0188 54.3196 32.2353 -2.99926 TIMING: 43393000 CPU: 20971.5, 0.00840813/step Wall: 20971.5, 0.00840813/step, 15.4313 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43393000 1886.2088 10286.9484 6870.8102 89.6239 -67825.8565 -494.8331 0.0000 0.0000 21956.0578 -27231.0406 310.2721 -49187.0984 -27067.5793 311.7700 240.2121 244.9848 311290.0192 4.0193 4.9019 PRESSURE: 43393500 -38.7258 191.007 -131.136 191.007 -374.865 138.732 -131.136 138.732 -309.083 GPRESSURE: 43393500 -83.516 204.402 -103.215 162.593 -458.617 25.4605 -213.54 121.868 -156.852 PRESSAVG: 43393500 -94.1273 -64.5895 -6.92395 -64.5895 81.9173 -56.9989 -6.92395 -56.9989 -23.9386 GPRESSAVG: 43393500 -93.3553 -61.8447 -6.01323 -65.5956 81.1951 -58.6903 -7.792 -57.0392 -23.792 TIMING: 43393500 CPU: 20975.8, 0.00841984/step Wall: 20975.8, 0.00841984/step, 15.4516 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43393500 1895.9993 10359.2350 6864.6766 85.4360 -67664.1845 -573.8240 0.0000 0.0000 21894.4875 -27138.1741 309.4021 -49032.6617 -26964.7410 310.7189 -240.8915 -232.9948 312787.7654 -12.0496 -11.9841 LDB: ============= START OF LOAD BALANCING ============== 20981.4 LDB: ============== END OF LOAD BALANCING =============== 20981.4 LDB: =============== DONE WITH MIGRATION ================ 20981.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20981.7 LDB: Largest compute 127 load 0.038996 is 13.2% of average load 0.295696 LDB: Average compute 0.010178 is 3.4% of average load 0.295696 LDB: TIME 20981.7 LOAD: AVG 0.295696 MAX 0.320819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20981.7 LOAD: AVG 0.295696 MAX 0.320819 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20981.7 LOAD: AVG 0.295696 MAX 0.311652 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20981.7 LDB: =============== DONE WITH MIGRATION ================ 20981.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43394000 570.93 320.097 266.431 320.097 158.738 -228.595 266.431 -228.595 706.146 GPRESSURE: 43394000 494.57 268.468 93.4078 395.49 238.855 -112.448 382.056 -253.891 745.061 PRESSAVG: 43394000 -40.9647 37.8641 -0.242724 37.8641 1.07381 -37.9285 -0.242724 -37.9285 -26.9129 GPRESSAVG: 43394000 -40.5427 34.2781 -0.341492 37.3167 0.951618 -36.8851 1.0396 -37.2263 -27.4604 TIMING: 43394000 CPU: 20980, 0.00851321/step Wall: 20980, 0.00851321/step, 15.6217 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43394000 1837.8000 10298.8611 6830.1907 77.6734 -67913.6979 -513.8144 0.0000 0.0000 22189.5143 -27193.4727 313.5712 -49382.9870 -27025.6557 310.5144 478.6049 492.8288 310411.2945 -22.2679 -22.3505 PRESSURE: 43394500 -222.021 65.8506 306.214 65.8506 460.52 1.39611 306.214 1.39611 -11.847 GPRESSURE: 43394500 -189.573 119.227 342.258 101.058 411.47 185.355 200.462 -203.167 64.2756 PRESSAVG: 43394500 -57.187 9.39231 22.0772 9.39231 58.719 -103.837 22.0772 -103.837 7.40915 GPRESSAVG: 43394500 -59.0471 8.76742 21.5304 9.35362 59.7078 -102.223 22.6724 -104.916 7.72515 TIMING: 43394500 CPU: 20984.2, 0.00839652/step Wall: 20984.2, 0.00839652/step, 15.4064 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43394500 1831.6760 10436.5615 6834.1623 82.8932 -67716.7918 -612.5336 0.0000 0.0000 21962.5236 -27181.5088 310.3635 -49144.0324 -27001.5171 311.3790 75.5506 95.3907 310453.8913 2.9804 2.7953 WRITING COORDINATES TO DCD FILE AT STEP 43395000 WRITING COORDINATES TO RESTART FILE AT STEP 43395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43395000 -315.463 192.574 -95.5899 192.574 514.537 314.421 -95.5899 314.421 267.379 GPRESSURE: 43395000 -138.251 115.146 -110.297 -100.905 449.452 354.099 -162.843 248.292 265.4 PRESSAVG: 43395000 -7.43362 -36.8506 34.6932 -36.8506 19.417 -0.990484 34.6932 -0.990484 29.6296 GPRESSAVG: 43395000 -7.52042 -37.3294 36.4055 -37.9745 19.4878 -1.35196 35.9545 -1.11782 28.2745 TIMING: 43395000 CPU: 20988.4, 0.00841705/step Wall: 20988.4, 0.00841705/step, 15.4429 hours remaining, 3845.140625 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: 43395000 1860.5117 10367.3788 6850.1636 86.8188 -67698.1953 -697.0394 0.0000 0.0000 21950.5356 -27279.8263 310.1941 -49230.3618 -27111.9197 310.1082 155.4842 192.2005 310703.5501 13.8710 13.4140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43395000 PRESSURE: 43395500 225.426 -103.425 -173.429 -103.425 -251.694 14.9769 -173.429 14.9769 -583.078 GPRESSURE: 43395500 126.976 -275.97 -237.52 -76.8573 -181.299 64.0483 9.54251 -140.1 -470.521 PRESSAVG: 43395500 1.58224 -5.64062 4.49592 -5.64062 46.8765 -11.2425 4.49592 -11.2425 -5.90298 GPRESSAVG: 43395500 1.22191 -3.89839 5.12574 -7.85616 48.7045 -12.4102 3.67346 -11.4796 -5.16523 TIMING: 43395500 CPU: 20992.6, 0.00843524/step Wall: 20992.6, 0.00843524/step, 15.4751 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43395500 1912.0512 10429.7600 6795.6760 91.4156 -67516.3992 -752.1788 0.0000 0.0000 21947.5187 -27092.1565 310.1515 -49039.6752 -26923.5917 311.3201 -203.1152 -174.9480 312381.9539 14.1853 14.9204 LDB: ============= START OF LOAD BALANCING ============== 20994.9 LDB: ============== END OF LOAD BALANCING =============== 20994.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20994.9 LDB: ============= START OF LOAD BALANCING ============== 20995.2 LDB: Largest compute 1092 load 0.039593 is 13.4% of average load 0.296093 LDB: Average compute 0.010198 is 3.4% of average load 0.296093 LDB: TIME 20995.2 LOAD: AVG 0.296093 MAX 0.322428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 20995.2 LOAD: AVG 0.296093 MAX 0.322428 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 20995.2 LOAD: AVG 0.296093 MAX 0.312094 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 20995.2 LDB: =============== DONE WITH MIGRATION ================ 20995.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43396000 -584.445 -90.9985 305.553 -90.9985 11.2484 -142.362 305.553 -142.362 179.326 GPRESSURE: 43396000 -511.771 -178.788 278.662 -170.198 -64.2991 -7.12284 185.419 -204.965 205.53 PRESSAVG: 43396000 -1.05355 49.666 4.20287 49.666 17.8125 -52.6056 4.20287 -52.6056 0.134457 GPRESSAVG: 43396000 -1.38385 50.1582 4.61455 50.5952 16.1343 -52.5196 2.72883 -50.5372 0.446005 TIMING: 43396000 CPU: 20996.9, 0.00850182/step Wall: 20996.9, 0.00850182/step, 15.5961 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43396000 1878.2204 10378.8873 6845.6523 76.7164 -67722.0096 -671.4003 0.0000 0.0000 21959.7840 -27254.1495 310.3248 -49213.9335 -27081.8828 310.8086 -131.2901 -123.5134 310314.5849 5.6311 5.0655 PRESSURE: 43396500 366.793 -340.821 -420.798 -340.821 47.7711 -15.5746 -420.798 -15.5746 260.11 GPRESSURE: 43396500 212.916 -105.366 -363.28 -377.915 333.839 -124.026 -267.021 -109.023 253.15 PRESSAVG: 43396500 -12.7907 35.3209 96.8797 35.3209 26.3176 -22.2205 96.8797 -22.2205 2.2279 GPRESSAVG: 43396500 -12.7568 36.7873 94.1193 37.2226 24.8 -23.2175 99.2919 -24.0672 0.687273 TIMING: 43396500 CPU: 21001.1, 0.00846641/step Wall: 21001.1, 0.00846641/step, 15.53 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43396500 1920.6667 10261.4313 6806.8516 79.4807 -67918.5406 -449.6583 0.0000 0.0000 21980.6658 -27319.1028 310.6199 -49299.7686 -27150.1848 310.2381 224.8912 266.6352 311203.1795 5.2516 4.2435 PRESSURE: 43397000 -452.828 18.323 -50.0609 18.323 -458.38 172.535 -50.0609 172.535 -269.801 GPRESSURE: 43397000 -393.547 291.608 -13.2393 113.524 -375.555 216.53 -152.562 175.591 -337.837 PRESSAVG: 43397000 -29.2773 58.2843 -67.9639 58.2843 -22.2536 -47.1127 -67.9639 -47.1127 -18.3145 GPRESSAVG: 43397000 -26.6153 57.8379 -67.7352 58.7481 -22.3313 -48.0788 -70.4142 -49.1786 -18.1533 TIMING: 43397000 CPU: 21005.4, 0.00851123/step Wall: 21005.4, 0.00851123/step, 15.611 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43397000 1852.1265 10384.6543 6826.8757 81.7240 -67661.4918 -698.7535 0.0000 0.0000 21876.0241 -27338.8408 309.1411 -49214.8649 -27170.4428 310.7692 -393.6695 -368.9799 311972.3383 -23.2818 -22.3666 LDB: ============= START OF LOAD BALANCING ============== 21008.5 LDB: ============== END OF LOAD BALANCING =============== 21008.5 LDB: =============== DONE WITH MIGRATION ================ 21008.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21008.8 LDB: Largest compute 2959 load 0.040180 is 13.5% of average load 0.296718 LDB: Average compute 0.010179 is 3.4% of average load 0.296718 LDB: TIME 21008.8 LOAD: AVG 0.296718 MAX 0.320525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21008.8 LOAD: AVG 0.296718 MAX 0.320525 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21008.8 LOAD: AVG 0.296718 MAX 0.311965 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21008.8 LDB: =============== DONE WITH MIGRATION ================ 21008.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43397500 494.333 -71.3274 -415.512 -71.3274 -162.299 83.5199 -415.512 83.5199 271.426 GPRESSURE: 43397500 500.516 -231.623 -370.788 72.6428 -43.6151 50.3951 -219.916 99.1464 163.808 PRESSAVG: 43397500 -24.5131 26.9061 -15.8114 26.9061 -22.5809 43.9287 -15.8114 43.9287 13.9157 GPRESSAVG: 43397500 -23.9366 27.5695 -17.4721 27.9305 -21.0913 43.0561 -14.9448 45.9358 13.5829 TIMING: 43397500 CPU: 21009.6, 0.00848183/step Wall: 21009.6, 0.00848183/step, 15.5559 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43397500 1868.7074 10305.2944 6844.7346 88.4877 -67724.9016 -551.3974 0.0000 0.0000 21661.1109 -27507.9640 306.1041 -49169.0749 -27345.6435 309.5980 201.1534 206.9032 311102.2413 -11.0594 -10.4816 PRESSURE: 43398000 -155.424 -94.3759 -177.126 -94.3759 23.7695 -86.1425 -177.126 -86.1425 -84.5846 GPRESSURE: 43398000 -161.458 51.9556 -247.522 72.8721 -11.4813 -179.001 -3.70168 224.077 48.0018 PRESSAVG: 43398000 -4.29834 5.37564 -46.2221 5.37564 -5.3217 -20.8992 -46.2221 -20.8992 18.9309 GPRESSAVG: 43398000 -2.69705 4.44296 -46.9889 3.78319 -4.21923 -20.6143 -46.3431 -21.8391 19.8538 TIMING: 43398000 CPU: 21013.9, 0.00853347/step Wall: 21013.9, 0.00853347/step, 15.6494 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43398000 1847.3383 10473.8405 6860.7844 79.1301 -67505.9845 -703.3304 0.0000 0.0000 21879.1380 -27069.0836 309.1851 -48948.2216 -26908.9741 310.3609 -72.0798 -41.6457 310559.0188 3.1036 4.3125 PRESSURE: 43398500 12.5785 411.446 -5.29957 411.446 157.467 -192.006 -5.29957 -192.006 354.11 GPRESSURE: 43398500 191.999 408.661 -137.96 350.331 129.86 -140.53 -100.728 -228.497 281.863 PRESSAVG: 43398500 0.565984 41.7254 -61.6853 41.7254 -10.209 -41.3959 -61.6853 -41.3959 -4.73201 GPRESSAVG: 43398500 1.11543 41.2934 -61.6539 40.8044 -8.92685 -42.5026 -60.3615 -40.5336 -4.30602 TIMING: 43398500 CPU: 21018.1, 0.00841311/step Wall: 21018.1, 0.00841311/step, 15.4275 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43398500 1836.2803 10344.4342 6799.3818 71.4300 -67920.5668 -407.6789 0.0000 0.0000 22017.0579 -27259.6615 311.1342 -49276.7195 -27086.7104 311.1002 174.7185 201.2408 310725.1403 -4.7917 -4.0391 LDB: ============= START OF LOAD BALANCING ============== 21022 LDB: ============== END OF LOAD BALANCING =============== 21022 LDB: =============== DONE WITH MIGRATION ================ 21022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21022.4 LDB: Largest compute 144 load 0.037461 is 12.6% of average load 0.296763 LDB: Average compute 0.010215 is 3.4% of average load 0.296763 LDB: TIME 21022.4 LOAD: AVG 0.296763 MAX 0.335314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21022.4 LOAD: AVG 0.296763 MAX 0.335314 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21022.4 LOAD: AVG 0.296763 MAX 0.312774 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21022.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21022.4 PRESSURE: 43399000 595.884 -67.4057 319.297 -67.4057 -391.321 -378.49 319.297 -378.49 66.6464 GPRESSURE: 43399000 587.108 -46.2057 276.113 -33.611 -246.186 -150.219 326.546 -221.86 67.3134 PRESSAVG: 43399000 -58.2803 76.1517 -2.5962 76.1517 35.1031 -44.7898 -2.5962 -44.7898 -3.32584 GPRESSAVG: 43399000 -58.5994 75.5521 -2.09748 76.7795 34.8754 -44.6354 -2.11234 -46.7996 -3.87611 TIMING: 43399000 CPU: 21022.3, 0.00850018/step Wall: 21022.3, 0.00850018/step, 15.586 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43399000 1861.8484 10250.8901 6788.9634 82.2620 -67581.9527 -676.6902 0.0000 0.0000 21741.6377 -27533.0413 307.2421 -49274.6790 -27368.2971 309.3062 90.4031 136.0786 310667.6975 -8.8343 -9.2000 PRESSURE: 43399500 -866.358 -134.08 -107.621 -134.08 -393.934 -135.196 -107.621 -135.196 -215.76 GPRESSURE: 43399500 -757.243 -294.616 74.3305 -71.2235 -472.076 -36.3054 -154.452 -161.738 -163.531 PRESSAVG: 43399500 25.4523 1.22104 16.8282 1.22104 -18.0513 -64.01 16.8282 -64.01 -5.00075 GPRESSAVG: 43399500 24.8447 1.42352 19.3587 -0.901954 -20.6561 -62.3838 14.3361 -64.7722 -4.47813 TIMING: 43399500 CPU: 21026.5, 0.00835788/step Wall: 21026.5, 0.00835789/step, 15.324 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43399500 1849.1524 10305.9731 6880.6891 87.6935 -67753.5098 -765.3118 0.0000 0.0000 21812.5928 -27582.7206 308.2448 -49395.3135 -27405.6107 308.2835 -492.0173 -464.2832 312329.6861 0.8001 -0.0965 WRITING COORDINATES TO DCD FILE AT STEP 43400000 WRITING COORDINATES TO RESTART FILE AT STEP 43400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43400000 -8.53372 393.581 -42.0371 393.581 -539.2 184.151 -42.0371 184.151 -73.9478 GPRESSURE: 43400000 66.0162 369.375 -62.1067 395.308 -593.658 15.6039 32.585 99.7137 -50.6031 PRESSAVG: 43400000 47.4141 16.0355 -35.4276 16.0355 -0.359043 -0.852318 -35.4276 -0.852318 -24.482 GPRESSAVG: 43400000 46.0694 14.1498 -34.9794 18.5599 -1.88434 -1.24064 -34.9221 0.937454 -22.8247 TIMING: 43400000 CPU: 21030.7, 0.00844322/step Wall: 21030.7, 0.00844322/step, 15.4792 hours remaining, 3845.140625 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: 43400000 1905.7597 10325.3075 6843.5798 81.6970 -67964.3283 -579.5568 0.0000 0.0000 21712.5179 -27675.0233 306.8306 -49387.5412 -27508.9329 308.0389 -207.2271 -192.7483 311193.5827 7.5243 7.1201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43400000 LDB: ============= START OF LOAD BALANCING ============== 21035.5 LDB: ============== END OF LOAD BALANCING =============== 21035.5 LDB: =============== DONE WITH MIGRATION ================ 21035.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21035.8 LDB: Largest compute 1910 load 0.036105 is 12.1% of average load 0.297861 LDB: Average compute 0.010234 is 3.4% of average load 0.297861 LDB: TIME 21035.8 LOAD: AVG 0.297861 MAX 0.322397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21035.8 LOAD: AVG 0.297861 MAX 0.322397 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21035.8 LOAD: AVG 0.297861 MAX 0.313982 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21035.8 LDB: =============== DONE WITH MIGRATION ================ 21035.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43400500 -265.623 -205.348 91.7069 -205.348 -363.615 151.468 91.7069 151.468 -69.3053 GPRESSURE: 43400500 -183.323 -107.051 249.575 -161.531 -199.597 225.537 -206.669 105.736 -239.912 PRESSAVG: 43400500 41.3426 66.0206 16.6067 66.0206 2.7606 0.25823 16.6067 0.25823 -0.791382 GPRESSAVG: 43400500 42.7302 65.0809 19.3733 67.5773 1.68716 -2.32046 15.1778 -2.52959 -3.26325 TIMING: 43400500 CPU: 21035, 0.00841927/step Wall: 21035, 0.00841927/step, 15.4342 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43400500 1861.6812 10349.9382 6809.7386 74.0208 -67732.9117 -691.9183 0.0000 0.0000 21862.0960 -27467.3552 308.9443 -49329.4512 -27294.1895 309.3362 -232.8479 -207.6107 311357.1615 14.4373 13.7180 PRESSURE: 43401000 -37.4796 -124.729 -290.006 -124.729 165.602 -22.3369 -290.006 -22.3369 21.3323 GPRESSURE: 43401000 154.699 -399.283 -158.03 11.4723 161.523 50.686 -247.847 82.2497 -89.3539 PRESSAVG: 43401000 16.6559 -29.8348 33.2965 -29.8348 -27.3691 -36.0189 33.2965 -36.0189 -13.5551 GPRESSAVG: 43401000 17.3306 -31.3904 32.9407 -31.1814 -25.0633 -34.617 33.2257 -36.1405 -15.7109 TIMING: 43401000 CPU: 21039.1, 0.0083592/step Wall: 21039.1, 0.0083592/step, 15.3229 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43401000 1841.2624 10357.2340 6757.2483 72.5053 -67554.7281 -694.7758 0.0000 0.0000 21847.9147 -27373.3392 308.7439 -49221.2540 -27186.6654 309.1877 49.8181 75.6226 312064.2951 -8.0894 -7.8145 PRESSURE: 43401500 262.976 -291.625 -245.909 -291.625 -257.551 -131.186 -245.909 -131.186 -188.278 GPRESSURE: 43401500 213.688 -119.754 -281.899 -248.377 -62.0031 -190.9 -74.7053 -99.9137 -306.351 PRESSAVG: 43401500 29.2567 -40.8591 12.4468 -40.8591 16.9931 -53.0057 12.4468 -53.0057 1.73036 GPRESSAVG: 43401500 29.1464 -39.5475 13.1572 -40.7855 16.5829 -51.817 11.2653 -52.4914 0.334444 TIMING: 43401500 CPU: 21043.3, 0.00835466/step Wall: 21043.3, 0.00835466/step, 15.3134 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43401500 1860.0503 10270.2153 6794.0668 76.7590 -67892.3687 -587.3660 0.0000 0.0000 21717.0387 -27761.6046 306.8944 -49478.6433 -27597.0152 308.4520 -60.9510 -51.5552 310058.5122 15.9934 15.3546 LDB: ============= START OF LOAD BALANCING ============== 21048.9 LDB: ============== END OF LOAD BALANCING =============== 21048.9 LDB: =============== DONE WITH MIGRATION ================ 21048.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21049.2 LDB: Largest compute 2951 load 0.036357 is 12.2% of average load 0.298461 LDB: Average compute 0.010249 is 3.4% of average load 0.298461 LDB: TIME 21049.2 LOAD: AVG 0.298461 MAX 0.327044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21049.2 LOAD: AVG 0.298461 MAX 0.327044 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21049.2 LOAD: AVG 0.298461 MAX 0.314057 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21049.2 LDB: =============== DONE WITH MIGRATION ================ 21049.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43402000 -266.574 -23.2218 -142.789 -23.2218 245.876 -134.261 -142.789 -134.261 -595.085 GPRESSURE: 43402000 -298.321 -132.499 -158.952 98.2856 288.155 -118.788 -287.809 -207.184 -482.472 PRESSAVG: 43402000 -52.3061 -13.7914 -38.7204 -13.7914 85.0758 -9.6146 -38.7204 -9.6146 -10.8636 GPRESSAVG: 43402000 -51.6295 -13.985 -39.5657 -14.5048 85.0906 -10.7292 -37.5232 -8.55055 -10.4786 TIMING: 43402000 CPU: 21047.5, 0.00840219/step Wall: 21047.5, 0.00840219/step, 15.3993 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43402000 1862.1394 10366.6289 6800.7512 74.0634 -67965.2491 -596.4238 0.0000 0.0000 21676.9281 -27781.1619 306.3276 -49458.0900 -27617.1516 307.9138 -205.2610 -164.2126 309139.0680 7.3020 7.6608 PRESSURE: 43402500 -453.341 13.3996 165.847 13.3996 335.079 -45.1631 165.847 -45.1631 266.779 GPRESSURE: 43402500 -320.197 33.9552 11.8468 -9.04785 250.657 31.2878 122.097 -161.595 323.939 PRESSAVG: 43402500 -112.003 -3.48621 26.8436 -3.48621 81.0988 16.9081 26.8436 16.9081 0.280355 GPRESSAVG: 43402500 -111.18 -4.76926 27.2974 -2.99942 81.1167 17.9626 26.6168 17.5155 -0.186334 TIMING: 43402500 CPU: 21051.7, 0.00835428/step Wall: 21051.7, 0.00835428/step, 15.3104 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43402500 1899.0838 10401.7524 6864.4416 74.6070 -67939.7397 -483.5880 0.0000 0.0000 21783.1332 -27400.3096 307.8285 -49183.4428 -27235.8212 308.2485 49.5057 84.7996 309585.7391 -10.2079 -10.0832 PRESSURE: 43403000 85.3402 31.2336 -47.566 31.2336 308.774 -144.45 -47.566 -144.45 129.753 GPRESSURE: 43403000 158.008 -5.03097 -82.9653 83.2608 191.499 -238.949 -127.863 -148.639 119.382 PRESSAVG: 43403000 -5.10912 1.97988 12.3826 1.97988 31.0277 45.5523 12.3826 45.5523 16.5725 GPRESSAVG: 43403000 -5.76229 1.99609 12.3441 5.18283 33.5157 44.7895 13.3831 47.4485 15.4555 TIMING: 43403000 CPU: 21055.9, 0.00837204/step Wall: 21055.9, 0.00837204/step, 15.3418 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43403000 1835.1026 10407.0795 6847.9641 87.6042 -67997.0163 -608.8532 0.0000 0.0000 21907.6065 -27520.5127 309.5874 -49428.1192 -27355.8924 310.1332 174.6225 156.2962 310777.1063 14.1637 14.4030 PRESSURE: 43403500 -1053.96 117.628 447.677 117.628 -179.979 -245.468 447.677 -245.468 -336.667 GPRESSURE: 43403500 -1086.77 -30.8997 415.623 259.1 -200.282 -351.702 426.829 -252.878 -249.517 PRESSAVG: 43403500 8.80904 -22.7696 9.44582 -22.7696 31.7669 59.0932 9.44582 59.0932 -28.7439 GPRESSAVG: 43403500 6.21961 -25.0721 8.0963 -23.459 32.5752 56.9644 9.37996 56.8758 -28.8081 TIMING: 43403500 CPU: 21060.1, 0.00835314/step Wall: 21060.1, 0.00835314/step, 15.306 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43403500 1894.1792 10352.2401 6830.6300 93.6254 -67792.2487 -628.5866 0.0000 0.0000 21942.5791 -27307.5815 310.0817 -49250.1606 -27127.0443 310.6873 -523.5340 -512.1881 310081.3175 3.9440 3.3289 LDB: ============= START OF LOAD BALANCING ============== 21062.3 LDB: ============== END OF LOAD BALANCING =============== 21062.3 LDB: =============== DONE WITH MIGRATION ================ 21062.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21062.6 LDB: Largest compute 754 load 0.038289 is 12.9% of average load 0.297009 LDB: Average compute 0.010222 is 3.4% of average load 0.297009 LDB: TIME 21062.6 LOAD: AVG 0.297009 MAX 0.321875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21062.6 LOAD: AVG 0.297009 MAX 0.321875 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21062.6 LOAD: AVG 0.297009 MAX 0.312598 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21062.6 LDB: =============== DONE WITH MIGRATION ================ 21062.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43404000 127.603 354.668 -312.712 354.668 -155.378 -149.6 -312.712 -149.6 -496.169 GPRESSURE: 43404000 113.459 203.817 -316.639 444.133 -38.9979 -93.8665 -166.208 140.26 -537.513 PRESSAVG: 43404000 4.12867 9.35171 2.75981 9.35171 26.7611 10.9676 2.75981 10.9676 -16.5643 GPRESSAVG: 43404000 3.38537 10.8751 3.92648 10.105 29.1768 9.47767 1.52655 10.7449 -17.6141 TIMING: 43404000 CPU: 21064.2, 0.0083787/step Wall: 21064.2, 0.0083787/step, 15.3516 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43404000 1910.3887 10332.3525 6795.6669 74.9871 -67511.7446 -772.4302 0.0000 0.0000 22139.5054 -27031.2743 312.8645 -49170.7797 -26857.7011 311.1924 -174.6477 -154.3508 312250.2869 4.7752 4.9827 PRESSURE: 43404500 -392.724 96.98 24.458 96.98 -536.164 -104.52 24.458 -104.52 -355.444 GPRESSURE: 43404500 -428.629 -46.3458 -20.9957 9.42983 -466.639 111.633 143.626 -119.377 -386.73 PRESSAVG: 43404500 28.7157 10.5655 15.6628 10.5655 -40.2116 37.9729 15.6628 37.9729 -4.91028 GPRESSAVG: 43404500 27.5721 10.3346 16.4515 12.1251 -40.5967 38.4219 14.3903 39.7491 -4.74986 TIMING: 43404500 CPU: 21068.4, 0.00835792/step Wall: 21068.4, 0.00835792/step, 15.3124 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43404500 1851.7590 10437.0561 6870.5226 92.3202 -67565.0630 -828.6561 0.0000 0.0000 21952.7096 -27189.3517 310.2248 -49142.0612 -27012.2463 310.6995 -428.1105 -427.3328 311789.1916 -5.4687 -5.9248 WRITING COORDINATES TO DCD FILE AT STEP 43405000 WRITING COORDINATES TO RESTART FILE AT STEP 43405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43405000 250.84 -332.619 -89.5398 -332.619 39.1063 -274.998 -89.5398 -274.998 57.8945 GPRESSURE: 43405000 357.47 -317.047 -123.479 -301.102 73.422 -385.458 36.8383 -229.278 -47.6229 PRESSAVG: 43405000 -43.2174 40.1097 35.3369 40.1097 45.1113 38.57 35.3369 38.57 3.67096 GPRESSAVG: 43405000 -44.5761 41.4407 36.2168 39.296 45.5143 39.8274 35.9999 37.5639 3.16485 TIMING: 43405000 CPU: 21072.6, 0.00845478/step Wall: 21072.6, 0.00845478/step, 15.4887 hours remaining, 3845.140625 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: 43405000 1841.3296 10382.7905 6816.4871 84.9200 -67358.2729 -695.8200 0.0000 0.0000 22054.5168 -26874.0489 311.6635 -48928.5657 -26698.9044 311.6809 115.9469 127.7562 312396.6286 1.8550 1.3677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43405000 LDB: ============= START OF LOAD BALANCING ============== 21075.8 LDB: ============== END OF LOAD BALANCING =============== 21075.8 LDB: =============== DONE WITH MIGRATION ================ 21075.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21076.2 LDB: Largest compute 90 load 0.039871 is 13.4% of average load 0.297737 LDB: Average compute 0.010179 is 3.4% of average load 0.297737 LDB: TIME 21076.2 LOAD: AVG 0.297737 MAX 0.326192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21076.2 LOAD: AVG 0.297737 MAX 0.326192 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21076.2 LOAD: AVG 0.297737 MAX 0.313044 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21076.2 LDB: =============== DONE WITH MIGRATION ================ 21076.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43405500 -203.046 -263.893 -361.55 -263.893 436.003 -320.276 -361.55 -320.276 -57.8975 GPRESSURE: 43405500 -168.068 -80.1532 -76.3864 -114.235 401.068 -406.874 -181.745 -84.0436 39.557 PRESSAVG: 43405500 6.6932 -97.6607 40.313 -97.6607 44.34 -48.4891 40.313 -48.4891 -9.53804 GPRESSAVG: 43405500 8.54675 -98.6553 39.2243 -99.8487 44.2084 -48.5489 41.3927 -48.9806 -10.1583 TIMING: 43405500 CPU: 21077, 0.00860964/step Wall: 21077, 0.00860964/step, 15.7712 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43405500 1880.8566 10285.0101 6792.0449 82.8833 -67696.3574 -540.3188 0.0000 0.0000 21918.8023 -27277.0790 309.7457 -49195.8813 -27113.3135 311.7506 58.3531 90.8524 311196.6616 13.8317 14.1989 PRESSURE: 43406000 2.40038 250.456 222.824 250.456 -277.311 362.882 222.824 362.882 -541.218 GPRESSURE: 43406000 -41.6005 95.7931 173.617 164.747 -290.035 413.55 221.366 167.393 -454.772 PRESSAVG: 43406000 -69.383 29.9107 44.2009 29.9107 67.092 25.5001 44.2009 25.5001 7.063 GPRESSAVG: 43406000 -69.5582 29.6643 41.7233 27.769 68.4826 23.2954 43.8508 25.4395 4.6224 TIMING: 43406000 CPU: 21081.1, 0.00832912/step Wall: 21081.1, 0.00832912/step, 15.2562 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43406000 1866.1942 10338.9808 6811.2437 87.0881 -67716.0909 -587.7448 0.0000 0.0000 22003.4878 -27196.8411 310.9424 -49200.3290 -27031.0304 310.1700 -272.0431 -262.1356 311662.6806 1.5906 1.1823 PRESSURE: 43406500 -39.4579 -124.051 290.12 -124.051 -242.458 -231.765 290.12 -231.765 146.594 GPRESSURE: 43406500 -40.1953 116.581 236.646 -272.711 -231.197 -234.25 410.909 -131.231 199.63 PRESSAVG: 43406500 -39.9922 -36.6697 51.9443 -36.6697 8.2149 -53.8666 51.9443 -53.8666 -13.7907 GPRESSAVG: 43406500 -40.9049 -35.3967 52.2177 -36.4529 8.15192 -53.5445 51.295 -53.3717 -14.1522 TIMING: 43406500 CPU: 21085.3, 0.00838524/step Wall: 21085.3, 0.00838524/step, 15.3578 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43406500 1873.8764 10299.2893 6866.9932 81.4547 -67485.4138 -714.1702 0.0000 0.0000 21941.3755 -27136.5949 310.0647 -49077.9704 -26963.1276 310.8084 -45.1073 -23.9209 312134.3602 -15.1893 -15.6351 LDB: ============= START OF LOAD BALANCING ============== 21089.2 LDB: ============== END OF LOAD BALANCING =============== 21089.2 LDB: =============== DONE WITH MIGRATION ================ 21089.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21089.6 LDB: Largest compute 920 load 0.036463 is 12.3% of average load 0.296994 LDB: Average compute 0.010217 is 3.4% of average load 0.296994 LDB: TIME 21089.6 LOAD: AVG 0.296994 MAX 0.319416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21089.6 LOAD: AVG 0.296994 MAX 0.319416 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21089.6 LOAD: AVG 0.296994 MAX 0.31314 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21089.6 LDB: =============== DONE WITH MIGRATION ================ 21089.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43407000 -119.718 -329.234 9.34848 -329.234 428.969 -357.496 9.34848 -357.496 240.381 GPRESSURE: 43407000 220.47 -146.611 72.1914 -126.747 320.686 -421.887 -82.8055 -176.574 60.6255 PRESSAVG: 43407000 -37.7283 -30.2985 -30.6019 -30.2985 62.2969 -15.7184 -30.6019 -15.7184 3.64297 GPRESSAVG: 43407000 -38.4125 -31.8353 -31.4496 -30.6359 59.8985 -15.2448 -30.073 -16.9291 4.34244 TIMING: 43407000 CPU: 21089.5, 0.00838432/step Wall: 21089.5, 0.00838432/step, 15.355 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43407000 1828.4097 10365.7139 6841.6617 76.1362 -67585.0161 -552.4676 0.0000 0.0000 22085.7724 -26939.7898 312.1052 -49025.5622 -26763.0406 310.5672 183.2105 200.5938 312132.3585 9.4038 8.6095 PRESSURE: 43407500 -314.504 -116.372 79.7756 -116.372 118.935 92.6579 79.7756 92.6579 960.944 GPRESSURE: 43407500 -109.705 -184.491 85.4681 79.0674 81.9661 76.209 -169.01 143.529 905.61 PRESSAVG: 43407500 -59.4163 14.0115 20.0902 14.0115 54.4097 -28.4454 20.0902 -28.4454 -16.548 GPRESSAVG: 43407500 -59.585 12.8019 18.7502 16.3035 53.9939 -28.0376 17.199 -29.3612 -18.3273 TIMING: 43407500 CPU: 21093.7, 0.00837431/step Wall: 21093.7, 0.00837431/step, 15.3355 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43407500 1877.0885 10314.7107 6839.5730 87.0654 -68008.3125 -327.1937 0.0000 0.0000 22022.1123 -27194.9563 311.2056 -49217.0685 -27029.6541 310.4165 255.1249 292.6236 310918.0893 -7.1849 -7.9728 PRESSURE: 43408000 -361.514 105.311 29.9395 105.311 -43.2023 127.054 29.9395 127.054 -308.142 GPRESSURE: 43408000 -327.999 147.601 -46.3964 126.863 -30.3822 72.7345 113.856 115.492 -320.226 PRESSAVG: 43408000 -13.3635 -22.1671 -3.08891 -22.1671 6.87756 -67.8788 -3.08891 -67.8788 -2.25477 GPRESSAVG: 43408000 -13.2505 -20.7486 -3.80564 -22.6662 6.95294 -67.4797 -1.38823 -66.9199 -1.95841 TIMING: 43408000 CPU: 21097.9, 0.00833065/step Wall: 21097.9, 0.00833065/step, 15.2543 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43408000 1885.0470 10233.3715 6912.7490 79.5983 -67681.0778 -690.8768 0.0000 0.0000 21797.7708 -27463.4181 308.0353 -49261.1888 -27286.0312 309.7363 -237.6194 -226.2024 311470.2982 -2.9136 -2.7520 LDB: ============= START OF LOAD BALANCING ============== 21102.6 LDB: ============== END OF LOAD BALANCING =============== 21102.6 LDB: =============== DONE WITH MIGRATION ================ 21102.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21102.9 LDB: Largest compute 128 load 0.037441 is 12.6% of average load 0.296379 LDB: Average compute 0.010194 is 3.4% of average load 0.296379 LDB: TIME 21102.9 LOAD: AVG 0.296379 MAX 0.322914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21102.9 LOAD: AVG 0.296379 MAX 0.322914 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21102.9 LOAD: AVG 0.296379 MAX 0.312559 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21102.9 LDB: =============== DONE WITH MIGRATION ================ 21102.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43408500 602.607 -263.896 240.774 -263.896 412.633 -125.367 240.774 -125.367 566.871 GPRESSURE: 43408500 674.178 -180.329 266.932 -253.129 424.562 -10.4038 310.339 -46.4399 527.108 PRESSAVG: 43408500 19.5818 -69.7172 -20.2654 -69.7172 -27.7884 58.0468 -20.2654 58.0468 27.1517 GPRESSAVG: 43408500 18.1855 -69.9527 -22.205 -69.7875 -27.8336 60.0923 -18.9723 58.9839 28.1711 TIMING: 43408500 CPU: 21102.1, 0.00840282/step Wall: 21102.1, 0.00840282/step, 15.3853 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43408500 1813.7474 10215.1055 6860.4623 81.4397 -67800.8025 -469.3259 0.0000 0.0000 21870.3677 -27429.0057 309.0612 -49299.3734 -27250.8556 309.1115 527.3704 541.9493 310287.9539 6.3150 6.1743 PRESSURE: 43409000 -483.663 55.8452 191.186 55.8452 -280.542 -83.8654 191.186 -83.8654 -66.3424 GPRESSURE: 43409000 -461.246 39.4454 192.129 24.1806 -167.377 27.1805 226.544 -23.6371 -136.257 PRESSAVG: 43409000 -6.84549 -29.1724 43.2702 -29.1724 -10.3898 -4.1545 43.2702 -4.1545 -0.558103 GPRESSAVG: 43409000 -6.20373 -28.9746 43.737 -31.1738 -8.15841 -4.73863 43.944 -7.5712 1.37278 TIMING: 43409000 CPU: 21106.2, 0.00834031/step Wall: 21106.2, 0.00834031/step, 15.2697 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43409000 1890.2698 10335.7867 6851.3761 86.9634 -67755.9590 -625.2891 0.0000 0.0000 21993.6760 -27223.1760 310.8037 -49216.8520 -27052.5846 310.1200 -276.8493 -254.9598 311366.5787 -5.9311 -4.3298 PRESSURE: 43409500 159.634 367.869 220.203 367.869 -199.685 235.795 220.203 235.795 404.898 GPRESSURE: 43409500 243.091 291.398 205.905 331.014 -138.783 385.935 83.4101 -65.1248 289.855 PRESSAVG: 43409500 -42.8597 24.5213 11.0652 24.5213 46.5911 0.474753 11.0652 0.474753 2.00492 GPRESSAVG: 43409500 -41.6396 23.106 12.8514 22.1718 47.1675 0.00550001 10.838 2.45836 0.52011 TIMING: 43409500 CPU: 21110.4, 0.00839196/step Wall: 21110.4, 0.00839196/step, 15.3631 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43409500 1875.0872 10378.5647 6859.1040 84.5657 -67754.2026 -606.8845 0.0000 0.0000 21798.6324 -27365.1330 308.0475 -49163.7655 -27193.4649 310.1931 121.6158 131.3876 311552.9528 1.9121 2.0160 LDB: ============= START OF LOAD BALANCING ============== 21116 LDB: ============== END OF LOAD BALANCING =============== 21116 LDB: =============== DONE WITH MIGRATION ================ 21116 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21116.4 LDB: Largest compute 754 load 0.037143 is 12.5% of average load 0.296520 LDB: Average compute 0.010192 is 3.4% of average load 0.296520 LDB: TIME 21116.4 LOAD: AVG 0.29652 MAX 0.321319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21116.4 LOAD: AVG 0.29652 MAX 0.321319 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21116.4 LOAD: AVG 0.29652 MAX 0.31277 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21116.4 LDB: =============== DONE WITH MIGRATION ================ 21116.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43410000 WRITING COORDINATES TO RESTART FILE AT STEP 43410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43410000 -351.685 -115.079 -133.18 -115.079 32.0574 29.5034 -133.18 29.5034 233.048 GPRESSURE: 43410000 -237.633 -423.237 -197.292 -215.383 25.9221 75.0074 -70.2008 -111.601 176.189 PRESSAVG: 43410000 -29.6723 -41.6872 12.1701 -41.6872 4.21402 38.7066 12.1701 38.7066 6.38134 GPRESSAVG: 43410000 -28.6298 -42.1583 12.8738 -40.7428 4.60605 39.1294 12.4162 42.2066 4.95271 TIMING: 43410000 CPU: 21114.7, 0.00846646/step Wall: 21114.7, 0.00846646/step, 15.4983 hours remaining, 3845.140625 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: 43410000 1852.2223 10274.7622 6850.2164 74.6580 -67823.0816 -593.2660 0.0000 0.0000 22204.4961 -27159.9926 313.7829 -49364.4887 -26988.3220 310.3342 -28.8600 -11.8405 311553.3654 -6.3590 -6.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43410000 PRESSURE: 43410500 59.6361 117.066 -553.574 117.066 -23.1956 61.8238 -553.574 61.8238 -200.552 GPRESSURE: 43410500 113.082 129.503 -511.754 -84.1165 -115.338 51.1224 -296.738 -23.3212 -87.8073 PRESSAVG: 43410500 -35.0003 27.1327 -19.8334 27.1327 48.776 13.7591 -19.8334 13.7591 5.16796 GPRESSAVG: 43410500 -35.9597 28.3021 -18.6014 26.9305 47.8017 11.9651 -18.6727 12.4547 7.12239 TIMING: 43410500 CPU: 21118.9, 0.00842289/step Wall: 21118.9, 0.00842289/step, 15.4174 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43410500 1914.5515 10348.1716 6862.8172 68.3031 -68018.0279 -439.7990 0.0000 0.0000 21984.5590 -27279.4244 310.6749 -49263.9834 -27109.1944 310.1922 -54.7037 -30.0210 310931.0253 6.3145 6.3215 PRESSURE: 43411000 -770.526 -397.412 78.6331 -397.412 -357.12 5.87422 78.6331 5.87422 -269.382 GPRESSURE: 43411000 -615.29 -412.048 -56.6686 -158.376 -316.911 -13.1024 131.191 49.4975 -474.513 PRESSAVG: 43411000 -60.3001 -9.11741 17.6688 -9.11741 60.0941 67.2565 17.6688 67.2565 -28.8989 GPRESSAVG: 43411000 -55.5986 -6.29983 16.7555 -7.64378 58.1794 68.634 19.0538 66.5465 -29.9852 TIMING: 43411000 CPU: 21123.1, 0.00840549/step Wall: 21123.1, 0.00840549/step, 15.3844 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43411000 1887.4711 10334.7268 6851.7933 83.2110 -67659.7332 -673.9779 0.0000 0.0000 22085.1997 -27091.3092 312.0971 -49176.5090 -26922.7053 311.4451 -465.6758 -468.9049 313039.4288 -9.7016 -9.1348 PRESSURE: 43411500 -50.8038 -92.2828 143.021 -92.2828 101.94 43.1977 143.021 43.1977 -171.275 GPRESSURE: 43411500 55.7433 80.5183 21.3905 -304.194 189.697 75.2684 329.636 96.2089 -301.031 PRESSAVG: 43411500 -39.0532 36.7922 -4.47795 36.7922 64.9184 31.3112 -4.47795 31.3112 14.8676 GPRESSAVG: 43411500 -39.3179 37.6081 -4.01262 36.8139 68.4317 30.845 -4.83886 32.354 14.122 TIMING: 43411500 CPU: 21127.3, 0.00843289/step Wall: 21127.3, 0.00843289/step, 15.4334 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43411500 1866.3578 10349.0551 6830.8795 82.5237 -67752.7137 -553.3917 0.0000 0.0000 22047.3664 -27129.9229 311.5625 -49177.2894 -26949.7032 310.6121 -40.0462 -18.5303 310426.8617 13.5776 14.4119 LDB: ============= START OF LOAD BALANCING ============== 21129.5 LDB: ============== END OF LOAD BALANCING =============== 21129.5 LDB: =============== DONE WITH MIGRATION ================ 21129.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21129.9 LDB: Largest compute 2951 load 0.037354 is 12.6% of average load 0.296538 LDB: Average compute 0.010200 is 3.4% of average load 0.296538 LDB: TIME 21129.9 LOAD: AVG 0.296538 MAX 0.319573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21129.9 LOAD: AVG 0.296538 MAX 0.319573 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21129.9 LOAD: AVG 0.296538 MAX 0.312737 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21129.9 LDB: =============== DONE WITH MIGRATION ================ 21129.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43412000 -531.216 -325.504 -87.0111 -325.504 -586.047 328.18 -87.0111 328.18 -32.1724 GPRESSURE: 43412000 -437.333 -403.898 -214.883 -226.416 -448.745 165.01 8.74677 391.366 -220.887 PRESSAVG: 43412000 -43.1249 -9.21368 38.9976 -9.21368 8.65103 15.4904 38.9976 15.4904 -38.5314 GPRESSAVG: 43412000 -44.9199 -10.3618 40.7864 -8.61676 7.57647 15.6149 39.1618 16.7854 -37.9526 TIMING: 43412000 CPU: 21131.5, 0.00840548/step Wall: 21131.5, 0.00840548/step, 15.382 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43412000 1870.4758 10365.3431 6801.0795 79.5787 -67604.7146 -660.6350 0.0000 0.0000 21981.0148 -27167.8578 310.6248 -49148.8726 -27000.6544 311.3890 -383.1451 -368.9886 312002.9248 -24.3351 -25.0987 PRESSURE: 43412500 18.9857 123.446 176.956 123.446 210.194 426.685 176.956 426.685 668.887 GPRESSURE: 43412500 13.3209 79.8314 118.332 198.108 289.421 552.979 121.313 425.978 641.311 PRESSAVG: 43412500 4.78071 14.2053 95.7899 14.2053 -36.8217 79.3962 95.7899 79.3962 -10.3903 GPRESSAVG: 43412500 4.21828 15.3667 94.7033 14.8705 -36.1565 77.7246 97.6292 79.3043 -11.5203 TIMING: 43412500 CPU: 21135.7, 0.00838496/step Wall: 21135.7, 0.00838496/step, 15.3433 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43412500 1869.8926 10261.2729 6883.1459 90.2229 -67741.6698 -525.5122 0.0000 0.0000 22066.7104 -27095.9373 311.8358 -49162.6477 -26917.9968 310.6663 299.3555 314.6841 310885.8507 -14.1438 -14.4862 PRESSURE: 43413000 537.073 -598.463 -221.82 -598.463 -465.973 1.76205 -221.82 1.76205 -202.815 GPRESSURE: 43413000 397.456 -499.972 -210.174 -343.107 -427.616 -90.6951 -62.2413 58.3272 -47.8617 PRESSAVG: 43413000 -79.2151 -78.8111 56.2553 -78.8111 79.7279 3.12891 56.2553 3.12891 -11.4899 GPRESSAVG: 43413000 -79.6093 -78.2086 55.1715 -80.4881 80.1589 3.73285 55.4254 3.70145 -11.8459 TIMING: 43413000 CPU: 21139.9, 0.00841572/step Wall: 21139.9, 0.00841572/step, 15.3984 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43413000 1862.6643 10441.3324 6819.5334 86.2065 -67765.3358 -572.6713 0.0000 0.0000 21815.6951 -27312.5753 308.2886 -49128.2705 -27150.0071 310.3872 -43.9047 -26.0072 311935.8700 -3.6591 -3.7655 LDB: ============= START OF LOAD BALANCING ============== 21143 LDB: ============== END OF LOAD BALANCING =============== 21143 LDB: =============== DONE WITH MIGRATION ================ 21143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21143.3 LDB: Largest compute 754 load 0.038146 is 12.9% of average load 0.296153 LDB: Average compute 0.010200 is 3.4% of average load 0.296153 LDB: TIME 21143.3 LOAD: AVG 0.296153 MAX 0.320998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21143.3 LOAD: AVG 0.296153 MAX 0.320998 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21143.3 LOAD: AVG 0.296153 MAX 0.312008 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21143.3 LDB: =============== DONE WITH MIGRATION ================ 21143.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43413500 -433.311 -58.087 -239.175 -58.087 46.8767 -108.766 -239.175 -108.766 383.324 GPRESSURE: 43413500 -261.291 77.8638 -266.745 1.6588 22.8604 -187.199 -251.446 -159.714 361.545 PRESSAVG: 43413500 -15.9131 -96.3252 -44.2807 -96.3252 -20.0079 12.5732 -44.2807 12.5732 0.846048 GPRESSAVG: 43413500 -16.1263 -96.5945 -46.6021 -95.1901 -19.9136 13.7409 -44.3261 12.8256 1.28347 TIMING: 43413500 CPU: 21144.1, 0.00840202/step Wall: 21144.1, 0.00840202/step, 15.3722 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43413500 1860.6972 10257.6946 6858.6846 96.1663 -67740.9681 -534.6884 0.0000 0.0000 21951.9996 -27250.4142 310.2148 -49202.4138 -27078.6012 309.9900 -1.0368 41.0381 310181.8739 -11.6917 -11.5855 PRESSURE: 43414000 396.38 131.159 -231.454 131.159 -1157.05 -142.224 -231.454 -142.224 338.036 GPRESSURE: 43414000 226.425 295.16 -141.291 57.2803 -901.421 -157.178 -358.696 -115.945 360.23 PRESSAVG: 43414000 8.02933 -4.54997 -124.646 -4.54997 51.1677 29.1242 -124.646 29.1242 -7.39199 GPRESSAVG: 43414000 8.80123 -4.39277 -123.455 -4.51053 49.9103 29.9189 -122.726 28.6928 -7.02683 TIMING: 43414000 CPU: 21148.3, 0.00838848/step Wall: 21148.3, 0.00838848/step, 15.3463 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43414000 1866.1688 10310.8887 6872.5069 86.4028 -67651.0624 -449.8527 0.0000 0.0000 21814.3460 -27150.6019 308.2695 -48964.9479 -26989.0911 309.9015 -140.8792 -104.9217 311035.9879 17.2684 17.2282 PRESSURE: 43414500 -163.086 257.638 -157.172 257.638 251.008 69.7237 -157.172 69.7237 336.724 GPRESSURE: 43414500 -64.8816 394.584 -218.467 403.842 298.392 66.4327 -147.716 169.682 289.679 PRESSAVG: 43414500 -4.26018 42.9994 -50.2873 42.9994 14.6171 31.0626 -50.2873 31.0626 8.49834 GPRESSAVG: 43414500 -5.61453 45.5834 -51.3027 41.5098 14.3106 30.2457 -50.6528 29.7134 8.67224 TIMING: 43414500 CPU: 21152.5, 0.00838373/step Wall: 21152.5, 0.00838374/step, 15.3364 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43414500 1857.9275 10346.4345 6884.5866 81.5613 -68019.3930 -554.9082 0.0000 0.0000 22038.5159 -27365.2755 311.4374 -49403.7914 -27194.8314 310.2942 141.5489 174.3964 310993.8041 6.2851 5.7894 LDB: ============= START OF LOAD BALANCING ============== 21156.4 LDB: ============== END OF LOAD BALANCING =============== 21156.4 LDB: =============== DONE WITH MIGRATION ================ 21156.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21156.7 LDB: Largest compute 3248 load 0.038168 is 12.9% of average load 0.296512 LDB: Average compute 0.010200 is 3.4% of average load 0.296512 LDB: TIME 21156.7 LOAD: AVG 0.296512 MAX 0.321505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21156.7 LOAD: AVG 0.296512 MAX 0.321505 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21156.7 LOAD: AVG 0.296512 MAX 0.312626 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21156.7 LDB: =============== DONE WITH MIGRATION ================ 21156.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43415000 WRITING COORDINATES TO RESTART FILE AT STEP 43415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43415000 -626.333 -340.892 -299.777 -340.892 -200.875 452.364 -299.777 452.364 -333.64 GPRESSURE: 43415000 -504.604 -437.894 -303.639 -348.516 -213.242 338.974 -156.746 380.485 -330.284 PRESSAVG: 43415000 -4.67594 3.50891 -10.588 3.50891 19.8689 20.9254 -10.588 20.9254 -10.0811 GPRESSAVG: 43415000 -4.41775 2.52503 -9.10018 4.54183 20.1578 20.3796 -12.8903 22.5518 -10.2095 TIMING: 43415000 CPU: 21156.7, 0.00842208/step Wall: 21156.7, 0.00842208/step, 15.4054 hours remaining, 3845.140625 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: 43415000 1931.3013 10199.7775 6841.5302 73.8486 -67639.8266 -580.0024 0.0000 0.0000 21988.6246 -27184.7468 310.7324 -49173.3714 -27007.6310 309.4097 -386.9492 -349.3768 311452.8384 1.7040 1.8435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43415000 PRESSURE: 43415500 71.0695 112.663 -66.5715 112.663 242.12 173.311 -66.5715 173.311 -84.5624 GPRESSURE: 43415500 181.618 72.8413 43.401 188.084 194.722 307.323 -89.2715 150.612 -64.2856 PRESSAVG: 43415500 5.56177 -5.15442 -30.6224 -5.15442 -21.7145 -29.9664 -30.6224 -29.9664 -2.15552 GPRESSAVG: 43415500 6.04732 -7.32189 -30.3071 -5.15397 -20.4878 -28.6866 -31.4098 -31.5646 -3.63374 TIMING: 43415500 CPU: 21160.9, 0.0084009/step Wall: 21160.9, 0.0084009/step, 15.3655 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43415500 1819.5654 10321.4064 6823.5507 82.0713 -67716.4399 -620.2334 0.0000 0.0000 22021.7237 -27268.3557 311.2001 -49290.0794 -27090.4388 309.5644 76.2092 104.0179 309594.1129 -6.1027 -6.0247 PRESSURE: 43416000 198.112 -137.652 68.1587 -137.652 -453.847 -91.0625 68.1587 -91.0625 140.982 GPRESSURE: 43416000 360.127 -81.0148 123.052 -76.9527 -467.984 81.7492 72.0052 -178.001 78.1623 PRESSAVG: 43416000 43.74 -24.5876 -30.7766 -24.5876 -64.7668 61.4246 -30.7766 61.4246 -23.646 GPRESSAVG: 43416000 43.1262 -22.9098 -30.8403 -23.4942 -65.6768 60.4231 -31.9012 63.2686 -22.694 TIMING: 43416000 CPU: 21165.1, 0.00834297/step Wall: 21165.1, 0.00834297/step, 15.2584 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43416000 1864.2481 10256.0960 6820.7212 74.8278 -67741.1360 -612.7052 0.0000 0.0000 22040.3038 -27297.6442 311.4627 -49337.9480 -27116.1045 310.5673 -38.2511 -9.8981 311184.6718 -14.8910 -15.0815 LDB: ============= START OF LOAD BALANCING ============== 21169.8 LDB: ============== END OF LOAD BALANCING =============== 21169.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21169.8 LDB: ============= START OF LOAD BALANCING ============== 21170.1 LDB: Largest compute 754 load 0.041096 is 13.9% of average load 0.296123 LDB: Average compute 0.010171 is 3.4% of average load 0.296123 LDB: TIME 21170.1 LOAD: AVG 0.296123 MAX 0.316382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21170.1 LOAD: AVG 0.296123 MAX 0.316382 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21170.1 LOAD: AVG 0.296123 MAX 0.311879 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21170.1 LDB: =============== DONE WITH MIGRATION ================ 21170.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43416500 126.965 173.727 41.6773 173.727 509.841 -101.118 41.6773 -101.118 120.668 GPRESSURE: 43416500 144.39 119.974 -166.251 -105.852 566.007 -144.732 186.494 -135.321 81.7977 PRESSAVG: 43416500 26.2481 54.9926 24.383 54.9926 -17.3666 -38.6808 24.383 -38.6808 0.680583 GPRESSAVG: 43416500 25.3175 55.5294 24.3521 54.5704 -18.1771 -37.8413 23.895 -37.0173 1.24593 TIMING: 43416500 CPU: 21169.2, 0.00836267/step Wall: 21169.2, 0.00836267/step, 15.2932 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43416500 1901.9230 10490.0819 6789.6962 73.1270 -67953.4562 -473.7557 0.0000 0.0000 21937.0259 -27235.3579 310.0032 -49172.3837 -27075.7692 311.1534 252.4913 264.0649 311066.8454 3.1874 2.7954 PRESSURE: 43417000 189.901 401.489 -233.819 401.489 583.14 -48.9716 -233.819 -48.9716 432.671 GPRESSURE: 43417000 198.731 289.226 -281.484 441.957 607.068 -93.8011 -263.213 -78.2145 529.473 PRESSAVG: 43417000 -45.1548 7.0516 -55.6264 7.0516 63.4536 15.7091 -55.6264 15.7091 -13.5895 GPRESSAVG: 43417000 -44.1527 4.69971 -54.1296 6.70811 62.9411 16.0437 -53.347 13.7738 -14.7381 TIMING: 43417000 CPU: 21173.4, 0.00831995/step Wall: 21173.4, 0.00831995/step, 15.2139 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43417000 1838.0505 10394.8420 6814.0946 83.0738 -67538.6290 -669.7041 0.0000 0.0000 21858.6888 -27219.5834 308.8962 -49078.2721 -27057.4474 310.3635 401.9038 445.0909 311589.5079 1.5698 1.3501 PRESSURE: 43417500 426.661 315.96 -572.612 315.96 130.331 120.82 -572.612 120.82 -61.8713 GPRESSURE: 43417500 344.616 187.936 -483.569 297.679 291.83 133.382 -581.801 183.294 -130.731 PRESSAVG: 43417500 -70.1472 44.8503 -105.351 44.8503 48.1826 -19.7485 -105.351 -19.7485 -14.5607 GPRESSAVG: 43417500 -71.1203 44.8164 -105.587 46.5472 48.3572 -21.894 -105.167 -17.8261 -15.3279 TIMING: 43417500 CPU: 21177.6, 0.00833164/step Wall: 21177.6, 0.00833163/step, 15.2342 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43417500 1833.3282 10407.1682 6806.9535 79.6517 -67701.3729 -647.5436 0.0000 0.0000 21928.6568 -27293.1580 309.8849 -49221.8148 -27117.6088 310.6295 165.0402 168.5714 310348.5808 -12.1751 -12.6970 LDB: ============= START OF LOAD BALANCING ============== 21183.1 LDB: ============== END OF LOAD BALANCING =============== 21183.1 LDB: =============== DONE WITH MIGRATION ================ 21183.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21183.5 LDB: Largest compute 138 load 0.042737 is 14.4% of average load 0.296836 LDB: Average compute 0.010183 is 3.4% of average load 0.296836 LDB: TIME 21183.5 LOAD: AVG 0.296836 MAX 0.316936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21183.5 LOAD: AVG 0.296836 MAX 0.316936 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21183.5 LOAD: AVG 0.296836 MAX 0.31304 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21183.5 LDB: =============== DONE WITH MIGRATION ================ 21183.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43418000 198.495 84.5394 348.118 84.5394 -347.624 -322.695 348.118 -322.695 -35.0622 GPRESSURE: 43418000 160.254 277.521 115.836 257.488 -77.2352 -152.183 364.647 -244.653 -187.045 PRESSAVG: 43418000 -0.666875 -43.0911 15.0702 -43.0911 14.9419 -71.8217 15.0702 -71.8217 -1.46832 GPRESSAVG: 43418000 -2.67688 -41.5968 12.6957 -42.0935 15.6061 -72.2863 14.3354 -69.9589 -1.67835 TIMING: 43418000 CPU: 21181.8, 0.00839388/step Wall: 21181.8, 0.00839388/step, 15.3468 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43418000 1876.3419 10398.0914 6819.8112 87.3215 -67754.0953 -593.1039 0.0000 0.0000 21977.6381 -27187.9952 310.5771 -49165.6333 -27009.3209 310.5603 -61.3971 -34.6756 311243.6452 4.2689 3.7503 PRESSURE: 43418500 -141.042 204.55 -341.313 204.55 -194.181 -291.386 -341.313 -291.386 -178.436 GPRESSURE: 43418500 -329.429 192.435 -278.568 97.5557 -107.352 -188.57 -371.687 -253.751 -82.6722 PRESSAVG: 43418500 -19.0584 -46.5041 19.8982 -46.5041 -23.2449 -57.8065 19.8982 -57.8065 11.0091 GPRESSAVG: 43418500 -20.6741 -46.8385 19.9525 -47.0554 -22.6521 -56.7557 18.9244 -58.5869 9.69236 TIMING: 43418500 CPU: 21186, 0.00843286/step Wall: 21186, 0.00843286/step, 15.4169 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43418500 1945.9591 10383.7219 6865.2317 93.9890 -67790.7601 -504.7799 0.0000 0.0000 21779.3596 -27227.2787 307.7751 -49006.6383 -27062.6923 310.3238 -171.2198 -173.1511 310069.3977 -10.4314 -11.2113 PRESSURE: 43419000 216.584 392.121 315.023 392.121 -180.068 -140.757 315.023 -140.757 275.481 GPRESSURE: 43419000 22.8179 106.28 288.566 365.903 -92.6314 -17.4201 617.308 -208.97 376.861 PRESSAVG: 43419000 -43.2749 11.1901 -12.8898 11.1901 50.1078 44.8979 -12.8898 44.8979 -6.34677 GPRESSAVG: 43419000 -42.6608 11.3938 -13.4966 10.8683 50.0183 44.4152 -12.0624 42.1897 -5.46221 TIMING: 43419000 CPU: 21190.2, 0.00841607/step Wall: 21190.2, 0.00841607/step, 15.385 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43419000 1929.5580 10473.0928 6884.1573 77.7415 -67953.2959 -547.8012 0.0000 0.0000 21871.9142 -27264.6333 309.0831 -49136.5475 -27095.8341 310.5549 103.9990 102.3493 310352.9158 0.1620 0.6318 PRESSURE: 43419500 57.3197 418.567 8.52349 418.567 -521.308 -218.826 8.52349 -218.826 241.757 GPRESSURE: 43419500 113.138 462.407 116.927 335.782 -463.815 -293.59 -48.3253 -48.0192 198.503 PRESSAVG: 43419500 -108.837 49.6372 5.45804 49.6372 55.2233 -0.15814 5.45804 -0.15814 -39.2487 GPRESSAVG: 43419500 -108.265 49.5489 5.37184 47.7786 56.0084 1.68282 3.34756 0.101765 -41.0137 TIMING: 43419500 CPU: 21194.4, 0.00841504/step Wall: 21194.4, 0.00841504/step, 15.382 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43419500 1891.3789 10305.2591 6807.5698 79.7570 -67869.1384 -602.4351 0.0000 0.0000 21979.8831 -27407.7255 310.6088 -49387.6086 -27235.6695 310.8246 -74.0771 -50.7246 311434.9484 -30.9541 -31.0901 LDB: ============= START OF LOAD BALANCING ============== 21196.6 LDB: ============== END OF LOAD BALANCING =============== 21196.6 LDB: =============== DONE WITH MIGRATION ================ 21196.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21197 LDB: Largest compute 2951 load 0.038001 is 12.8% of average load 0.296720 LDB: Average compute 0.010176 is 3.4% of average load 0.296720 LDB: TIME 21197 LOAD: AVG 0.29672 MAX 0.32041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21197 LOAD: AVG 0.29672 MAX 0.32041 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21197 LOAD: AVG 0.29672 MAX 0.311812 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21197 LDB: =============== DONE WITH MIGRATION ================ 21197 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43420000 WRITING COORDINATES TO RESTART FILE AT STEP 43420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43420000 -220.224 291.774 -106.726 291.774 -184.845 3.27158 -106.726 3.27158 375.361 GPRESSURE: 43420000 -67.2695 42.2172 -63.5061 207.686 -131.542 -77.9575 4.6122 -65.465 242.507 PRESSAVG: 43420000 2.99319 33.9565 -3.38421 33.9565 26.7957 -15.1726 -3.38421 -15.1726 10.4491 GPRESSAVG: 43420000 3.90417 35.2841 -3.74704 33.856 26.2498 -14.8346 -2.46344 -17.2555 9.77245 TIMING: 43420000 CPU: 21198.6, 0.00847052/step Wall: 21198.6, 0.00847052/step, 15.4822 hours remaining, 3845.140625 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: 43420000 1883.7292 10367.7313 6864.4595 84.8415 -67767.9394 -751.1965 0.0000 0.0000 21968.6661 -27349.7082 310.4503 -49318.3743 -27184.7624 309.6170 -9.9028 14.5652 309730.3439 13.4127 13.3088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43420000 PRESSURE: 43420500 -279.198 -32.774 152.06 -32.774 -60.9741 -184.911 152.06 -184.911 -83.8925 GPRESSURE: 43420500 -96.4708 -205.241 130.614 -34.2118 9.09755 -237.94 266.618 -139.507 -245.836 PRESSAVG: 43420500 3.78606 -21.259 63.6083 -21.259 15.3266 9.76206 63.6083 9.76206 -29.074 GPRESSAVG: 43420500 4.77759 -20.0203 61.3611 -21.6511 15.3777 7.64068 63.6127 11.4801 -31.6415 TIMING: 43420500 CPU: 21202.8, 0.00836649/step Wall: 21202.8, 0.00836648/step, 15.2909 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43420500 1847.1022 10388.0995 6840.5201 100.0268 -67607.9457 -783.9756 0.0000 0.0000 22033.5869 -27182.5859 311.3677 -49216.1728 -27012.8472 310.8829 -141.3550 -111.0697 312273.2785 -3.3204 -3.8287 PRESSURE: 43421000 370.174 -334.517 174.573 -334.517 348.335 30.1482 174.573 30.1482 -102.934 GPRESSURE: 43421000 500.018 -457.292 175.017 -265.917 229.436 12.5737 111.28 -4.79859 -65.4761 PRESSAVG: 43421000 -11.7415 2.59448 13.7225 2.59448 24.9633 -37.3241 13.7225 -37.3241 -38.1623 GPRESSAVG: 43421000 -12.8091 -0.075586 14.578 4.32299 23.9709 -37.0677 12.0239 -36.7158 -37.1543 TIMING: 43421000 CPU: 21207, 0.00834411/step Wall: 21207, 0.00834412/step, 15.2489 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43421000 1870.9135 10280.1206 6892.7478 85.9169 -68026.4891 -472.1164 0.0000 0.0000 21932.7574 -27436.1493 309.9429 -49368.9068 -27267.6574 310.5640 205.1916 221.3260 310918.2464 -8.3135 -8.6642 LDB: ============= START OF LOAD BALANCING ============== 21210.1 LDB: ============== END OF LOAD BALANCING =============== 21210.1 LDB: =============== DONE WITH MIGRATION ================ 21210.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21210.4 LDB: Largest compute 952 load 0.039342 is 13.1% of average load 0.299547 LDB: Average compute 0.010283 is 3.4% of average load 0.299547 LDB: TIME 21210.4 LOAD: AVG 0.299547 MAX 0.328051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21210.4 LOAD: AVG 0.299547 MAX 0.328051 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21210.4 LOAD: AVG 0.299547 MAX 0.315187 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21210.4 LDB: =============== DONE WITH MIGRATION ================ 21210.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43421500 -203.545 126.961 -81.6214 126.961 469.4 -170.492 -81.6214 -170.492 22.6165 GPRESSURE: 43421500 -261.857 120.736 -214.087 86.0864 432.214 -223.641 -170.365 -240.948 169.951 PRESSAVG: 43421500 -43.4945 -53.3402 3.59995 -53.3402 115.763 -50.384 3.59995 -50.384 31.1544 GPRESSAVG: 43421500 -44.7343 -51.383 3.79082 -54.1226 116.239 -50.7438 2.64891 -49.1209 31.2448 TIMING: 43421500 CPU: 21211.2, 0.00837131/step Wall: 21211.2, 0.00837131/step, 15.2974 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43421500 1827.0311 10293.8063 6850.4863 77.8732 -67830.0566 -652.8699 0.0000 0.0000 21780.0116 -27653.7180 307.7843 -49433.7297 -27495.4166 308.7650 96.1569 113.4360 310031.0554 34.4744 34.2499 PRESSURE: 43422000 -299.626 -96.6448 45.4436 -96.6448 34.7517 -171.372 45.4436 -171.372 556.576 GPRESSURE: 43422000 -182.634 -133.681 134.155 -233.804 -115.398 -21.9006 -80.701 -170.589 750.58 PRESSAVG: 43422000 -32.5347 47.8378 7.20872 47.8378 47.318 -2.71293 7.20872 -2.71293 -4.26295 GPRESSAVG: 43422000 -32.4388 48.9123 7.10535 48.3972 46.035 -1.33498 7.44851 -4.25734 -3.77555 TIMING: 43422000 CPU: 21215.4, 0.00838006/step Wall: 21215.4, 0.00838006/step, 15.3122 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43422000 1831.5788 10178.7944 6767.3711 81.9320 -67839.2580 -615.5873 0.0000 0.0000 21910.5984 -27684.5707 309.6297 -49595.1690 -27512.9796 307.7957 97.2339 150.8493 310868.3049 3.5068 3.2735 PRESSURE: 43422500 226.507 -35.2031 -158.955 -35.2031 270.026 237.655 -158.955 237.655 480.877 GPRESSURE: 43422500 413.042 -49.2091 -158.769 130.283 241.98 219.741 -285.194 168.108 284.647 PRESSAVG: 43422500 -2.79963 19.1445 41.7798 19.1445 25.5632 19.9293 41.7798 19.9293 -5.84619 GPRESSAVG: 43422500 -5.2908 19.2282 38.0005 19.425 27.1751 21.4881 43.8763 21.1747 -5.32475 TIMING: 43422500 CPU: 21219.5, 0.00835576/step Wall: 21219.5, 0.00835576/step, 15.2667 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43422500 1785.9579 10287.6948 6797.9302 76.0430 -67654.5630 -736.9612 0.0000 0.0000 21889.5257 -27554.3726 309.3319 -49443.8983 -27388.5910 308.3554 325.8030 313.2228 310858.0967 5.6391 5.5199 LDB: ============= START OF LOAD BALANCING ============== 21223.4 LDB: ============== END OF LOAD BALANCING =============== 21223.4 LDB: =============== DONE WITH MIGRATION ================ 21223.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21223.8 LDB: Largest compute 754 load 0.038487 is 13.0% of average load 0.296590 LDB: Average compute 0.010177 is 3.4% of average load 0.296590 LDB: TIME 21223.8 LOAD: AVG 0.29659 MAX 0.324334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21223.8 LOAD: AVG 0.29659 MAX 0.324334 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21223.8 LOAD: AVG 0.29659 MAX 0.31231 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21223.8 LDB: =============== DONE WITH MIGRATION ================ 21223.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43423000 -201.229 -44.0201 28.0328 -44.0201 -458.948 185.12 28.0328 185.12 -540.489 GPRESSURE: 43423000 -320.177 95.7093 112.312 99.1822 -431.309 76.6363 96.7554 148.995 -376.829 PRESSAVG: 43423000 3.04146 -9.35433 13.5702 -9.35433 9.8389 4.19342 13.5702 4.19342 -15.1394 GPRESSAVG: 43423000 3.51439 -9.0756 15.3761 -9.21326 9.89024 3.39076 12.5161 2.49999 -15.7308 TIMING: 43423000 CPU: 21223.7, 0.0083962/step Wall: 21223.7, 0.0083962/step, 15.3394 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43423000 1923.7514 10241.9991 6832.5419 94.2135 -67823.1234 -704.9056 0.0000 0.0000 21767.9803 -27667.5427 307.6143 -49435.5230 -27500.8342 308.1216 -400.2220 -376.1050 309954.2799 -0.7530 -0.7754 PRESSURE: 43423500 -259.622 -243.853 372.984 -243.853 439.682 -375.003 372.984 -375.003 177.509 GPRESSURE: 43423500 -225.439 -5.45667 369.814 -265.489 515.959 -447.391 148.585 -316.158 103.552 PRESSAVG: 43423500 -55.8414 -30.8301 -1.76845 -30.8301 -25.6797 -20.9793 -1.76845 -20.9793 -6.71139 GPRESSAVG: 43423500 -56.1401 -30.8762 -2.79967 -33.2167 -26.262 -20.9471 -1.4102 -19.9442 -5.81733 TIMING: 43423500 CPU: 21227.9, 0.0084111/step Wall: 21227.9, 0.0084111/step, 15.3654 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43423500 1908.5820 10377.0178 6818.2056 81.5893 -67894.4718 -570.6818 0.0000 0.0000 21862.2970 -27417.4619 308.9472 -49279.7589 -27250.4567 308.7473 119.1896 131.3573 311558.7464 -29.4108 -29.4065 PRESSURE: 43424000 -300.642 -133.326 92.1283 -133.326 -191.721 19.323 92.1283 19.323 -340.509 GPRESSURE: 43424000 -379.128 -204.763 208.22 -130.62 15.8126 19.1605 -141.379 -71.311 -422.957 PRESSAVG: 43424000 13.9767 -52.9692 -59.7321 -52.9692 54.328 -21.6928 -59.7321 -21.6928 21.1233 GPRESSAVG: 43424000 15.1668 -52.1566 -59.1499 -54.481 51.7127 -21.121 -59.9451 -20.7766 21.5609 TIMING: 43424000 CPU: 21232.1, 0.00838489/step Wall: 21232.1, 0.00838489/step, 15.3164 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43424000 1833.5441 10280.2024 6827.7288 85.3621 -67917.4508 -620.3789 0.0000 0.0000 21913.9793 -27597.0129 309.6775 -49510.9923 -27422.6856 309.4752 -277.6240 -262.0908 311237.6993 29.8093 29.4801 LDB: ============= START OF LOAD BALANCING ============== 21236.9 LDB: ============== END OF LOAD BALANCING =============== 21236.9 LDB: =============== DONE WITH MIGRATION ================ 21236.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21237.2 LDB: Largest compute 1074 load 0.037296 is 12.5% of average load 0.297267 LDB: Average compute 0.010199 is 3.4% of average load 0.297267 LDB: TIME 21237.2 LOAD: AVG 0.297267 MAX 0.321737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21237.2 LOAD: AVG 0.297267 MAX 0.321737 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21237.2 LOAD: AVG 0.297267 MAX 0.31339 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21237.2 LDB: =============== DONE WITH MIGRATION ================ 21237.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43424500 287.216 74.2491 -202.136 74.2491 -76.3666 -197.83 -202.136 -197.83 261.497 GPRESSURE: 43424500 234.927 -173.783 -147.765 62.2705 -31.656 -200.612 -234.087 -103.978 337.65 PRESSAVG: 43424500 -76.3364 6.9909 -28.415 6.9909 98.8219 -2.00221 -28.415 -2.00221 -9.11293 GPRESSAVG: 43424500 -74.1583 6.56153 -28.55 7.779 98.2943 -2.39104 -27.0561 -3.87257 -10.3649 TIMING: 43424500 CPU: 21236.4, 0.00843698/step Wall: 21236.4, 0.00843698/step, 15.4104 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43424500 1881.6242 10364.7512 6813.7934 74.9419 -67644.6856 -739.6868 0.0000 0.0000 21831.7970 -27417.4647 308.5161 -49249.2617 -27242.0089 309.0512 157.4486 180.3071 310599.0523 4.4575 4.5904 WRITING COORDINATES TO DCD FILE AT STEP 43425000 WRITING COORDINATES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43425000 -446.095 -121.62 -321.796 -121.62 -216.401 -117.429 -321.796 -117.429 5.53552 GPRESSURE: 43425000 -453.87 -103.826 -138.374 -6.24526 -203.954 -33.7464 -144.214 -178.081 -20.5954 PRESSAVG: 43425000 -59.5281 -18.8923 5.76515 -18.8923 34.9099 8.32044 5.76515 8.32044 -14.0689 GPRESSAVG: 43425000 -59.9117 -17.8635 6.16266 -17.5825 35.5818 7.85151 3.78572 7.11865 -12.5114 TIMING: 43425000 CPU: 21240.6, 0.00840058/step Wall: 21240.6, 0.00840058/step, 15.3427 hours remaining, 3845.140625 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: 43425000 1852.3409 10287.1692 6867.6706 80.3312 -67575.0500 -762.0429 0.0000 0.0000 21941.0103 -27308.5708 310.0595 -49249.5810 -27133.0681 309.8065 -218.9868 -226.1397 312092.5507 -12.8957 -12.2804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43425000 PRESSURE: 43425500 -474.065 -208.785 498.85 -208.785 -433.605 227.373 498.85 227.373 84.1987 GPRESSURE: 43425500 -524.012 -196.171 359.919 11.4147 -371.21 148.631 384.755 154.927 27.8098 PRESSAVG: 43425500 -89.8221 -24.9155 -2.12602 -24.9155 72.0668 0.097034 -2.12602 0.097034 34.7406 GPRESSAVG: 43425500 -88.0457 -23.4305 -4.87047 -23.8257 72.1825 -0.686727 -1.48947 0.876666 32.0627 TIMING: 43425500 CPU: 21244.8, 0.00842821/step Wall: 21244.8, 0.00842821/step, 15.392 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43425500 1847.7232 10355.3442 6827.4426 75.4516 -67551.9061 -593.0064 0.0000 0.0000 21968.1553 -27070.7956 310.4431 -49038.9509 -26903.6137 309.9768 -274.4903 -289.1375 312242.3901 5.6618 5.3998 LDB: ============= START OF LOAD BALANCING ============== 21250.4 LDB: ============== END OF LOAD BALANCING =============== 21250.4 LDB: =============== DONE WITH MIGRATION ================ 21250.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21250.7 LDB: Largest compute 140 load 0.038528 is 13.0% of average load 0.296296 LDB: Average compute 0.010173 is 3.4% of average load 0.296296 LDB: TIME 21250.7 LOAD: AVG 0.296296 MAX 0.320898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21250.7 LOAD: AVG 0.296296 MAX 0.320898 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21250.7 LOAD: AVG 0.296296 MAX 0.312441 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21250.7 LDB: =============== DONE WITH MIGRATION ================ 21250.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43426000 -96.1963 -185.266 2.55709 -185.266 629.857 -180.889 2.55709 -180.889 136.742 GPRESSURE: 43426000 22.1805 -281.647 -62.0557 -67.9572 634.649 -167.364 88.5236 6.99287 43.68 PRESSAVG: 43426000 -52.5014 -5.86802 -20.6407 -5.86802 46.5522 -40.4924 -20.6407 -40.4924 -3.03928 GPRESSAVG: 43426000 -52.939 -5.89649 -21.5624 -8.06976 48.1759 -40.3912 -22.4551 -39.8242 -3.3803 TIMING: 43426000 CPU: 21249, 0.00839952/step Wall: 21249, 0.00839952/step, 15.3385 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43426000 1965.5496 10496.5190 6872.9625 74.4464 -67605.0105 -570.7569 0.0000 0.0000 22039.2714 -26727.0185 311.4481 -48766.2899 -26563.9273 311.2286 223.4676 233.5033 311315.6493 -2.9962 -2.7145 PRESSURE: 43426500 167.701 -122.574 3.29841 -122.574 266.417 -143.599 3.29841 -143.599 141.892 GPRESSURE: 43426500 104.802 -54.464 117.615 -3.38684 268.219 -33.4188 -125.652 -435.259 282.739 PRESSAVG: 43426500 -125.054 -62.4573 9.71926 -62.4573 137.385 18.0147 9.71926 18.0147 -1.37341 GPRESSAVG: 43426500 -123.819 -61.6484 11.8356 -61.6992 140.26 17.3715 9.79213 18.3336 0.51644 TIMING: 43426500 CPU: 21253.2, 0.00840139/step Wall: 21253.2, 0.00840139/step, 15.3407 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43426500 1899.0548 10385.1049 6820.0434 69.6298 -67703.7608 -664.6339 0.0000 0.0000 21880.9751 -27313.5867 309.2111 -49194.5618 -27135.3632 311.3018 192.0036 218.5867 310322.6740 3.6526 5.6524 PRESSURE: 43427000 147.636 124.589 -264.027 124.589 186.795 31.3774 -264.027 31.3774 -101.819 GPRESSURE: 43427000 238.143 250.912 -238.759 -21.1737 82.0131 129.55 -32.6457 -83.373 -113.741 PRESSAVG: 43427000 -93.9595 -26.9345 -43.4666 -26.9345 146.443 -27.1221 -43.4666 -27.1221 14.0507 GPRESSAVG: 43427000 -94.1232 -26.985 -45.5514 -27.2656 145.433 -25.3574 -40.6112 -28.2714 14.9247 TIMING: 43427000 CPU: 21257.4, 0.00837841/step Wall: 21257.4, 0.00837841/step, 15.2976 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43427000 1861.6071 10414.9318 6802.7800 91.6800 -67956.6234 -678.9044 0.0000 0.0000 21915.1919 -27549.3370 309.6946 -49464.5290 -27380.4748 309.7944 77.5373 68.8051 311050.1683 22.1780 22.0782 PRESSURE: 43427500 -578.669 87.4056 84.6394 87.4056 278.555 41.5697 84.6394 41.5697 140.494 GPRESSURE: 43427500 -343.217 -152.894 59.9639 88.3781 172.819 79.2848 105.314 -23.4101 47.1544 PRESSAVG: 43427500 -50.6298 -63.085 40.6458 -63.085 39.5037 49.8469 40.6458 49.8469 -14.7294 GPRESSAVG: 43427500 -51.5326 -61.8543 41.7161 -64.7946 40.1154 48.2918 39.599 49.2822 -14.7917 TIMING: 43427500 CPU: 21261.5, 0.00837607/step Wall: 21261.5, 0.00837607/step, 15.2921 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43427500 1825.0973 10439.8715 6789.7427 76.9784 -67818.3392 -599.6083 0.0000 0.0000 21952.7038 -27333.5538 310.2247 -49286.2576 -27164.0052 310.0628 -53.2068 -41.0811 311463.2440 -8.6185 -8.7363 LDB: ============= START OF LOAD BALANCING ============== 21263.8 LDB: ============== END OF LOAD BALANCING =============== 21263.8 LDB: =============== DONE WITH MIGRATION ================ 21263.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21264.1 LDB: Largest compute 144 load 0.039657 is 13.3% of average load 0.297175 LDB: Average compute 0.010185 is 3.4% of average load 0.297175 LDB: TIME 21264.1 LOAD: AVG 0.297175 MAX 0.322665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21264.1 LOAD: AVG 0.297175 MAX 0.322665 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21264.1 LOAD: AVG 0.297175 MAX 0.313026 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21264.1 LDB: =============== DONE WITH MIGRATION ================ 21264.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43428000 -177.274 36.1624 -206.562 36.1624 -166.087 257.422 -206.562 257.422 136.064 GPRESSURE: 43428000 -141.242 189.226 -81.1574 -34.1331 -86.9258 265.651 -532.082 98.1492 123.449 PRESSAVG: 43428000 -24.6766 31.607 -54.5064 31.607 22.5615 -8.38131 -54.5064 -8.38131 2.9473 GPRESSAVG: 43428000 -24.9347 31.2818 -55.1323 31.7265 22.862 -7.96922 -52.7234 -6.78098 2.2571 TIMING: 43428000 CPU: 21265.7, 0.00838/step Wall: 21265.7, 0.00838/step, 15.2982 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43428000 1891.5385 10474.9206 6811.6430 91.6965 -67634.9905 -701.5020 0.0000 0.0000 21924.8177 -27141.8761 309.8307 -49066.6938 -26976.9839 311.1547 -69.0989 -34.9064 310475.7428 0.2774 0.0615 PRESSURE: 43428500 402.244 96.4042 190.773 96.4042 524.453 -176.403 190.773 -176.403 474.438 GPRESSURE: 43428500 318.93 186.902 259.207 66.3093 529.628 -313.845 141.907 -207.226 601.424 PRESSAVG: 43428500 -109.679 42.9024 -38.7264 42.9024 41.4169 6.1607 -38.7264 6.1607 20.4126 GPRESSAVG: 43428500 -108.696 42.3377 -37.429 43.2007 40.4636 6.96872 -39.2228 5.57434 20.7379 TIMING: 43428500 CPU: 21269.9, 0.00839751/step Wall: 21269.9, 0.00839751/step, 15.3289 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43428500 1886.9593 10499.3037 6806.4324 81.4258 -67334.2343 -791.1212 0.0000 0.0000 22045.9105 -26805.3238 311.5419 -48851.2343 -26636.6852 311.7539 467.0451 483.3272 310695.9358 -15.9499 -15.8316 PRESSURE: 43429000 -114.156 80.3263 -265.547 80.3263 28.5629 206.57 -265.547 206.57 206.898 GPRESSURE: 43429000 -1.35926 120.996 -120.402 154.175 113.482 282.837 -202.156 69.5089 22.6637 PRESSAVG: 43429000 -56.6064 32.117 39.7382 32.117 15.0226 16.3033 39.7382 16.3033 8.88735 GPRESSAVG: 43429000 -57.8898 31.6449 37.4662 32.2973 17.0749 15.7588 38.5987 17.1206 9.88587 TIMING: 43429000 CPU: 21274.2, 0.00844762/step Wall: 21274.2, 0.00844762/step, 15.4193 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43429000 1832.8628 10441.4465 6839.9906 83.8850 -67513.3821 -625.0218 0.0000 0.0000 22182.8838 -26757.3352 313.4775 -48940.2191 -26579.9197 312.7438 40.4347 44.9288 310954.8749 -10.8988 -10.3097 LDB: ============= START OF LOAD BALANCING ============== 21277.2 LDB: ============== END OF LOAD BALANCING =============== 21277.2 LDB: =============== DONE WITH MIGRATION ================ 21277.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21277.6 LDB: Largest compute 144 load 0.036870 is 12.4% of average load 0.297517 LDB: Average compute 0.010219 is 3.4% of average load 0.297517 LDB: TIME 21277.6 LOAD: AVG 0.297517 MAX 0.324214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21277.6 LOAD: AVG 0.297517 MAX 0.324214 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21277.6 LOAD: AVG 0.297517 MAX 0.313712 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21277.6 LDB: =============== DONE WITH MIGRATION ================ 21277.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43429500 68.0629 33.3953 -336.016 33.3953 -557.725 -52.9179 -336.016 -52.9179 -22.1926 GPRESSURE: 43429500 224.501 16.3256 -337.379 85.5655 -528.678 102.397 -174.529 -43.6237 -143.98 PRESSAVG: 43429500 31.6971 -30.3156 5.93959 -30.3156 -5.80635 67.1748 5.93959 67.1748 -2.98032 GPRESSAVG: 43429500 31.145 -28.8862 7.09383 -28.2658 -6.32979 67.0126 4.95546 68.9702 -3.73134 TIMING: 43429500 CPU: 21278.4, 0.00843285/step Wall: 21278.4, 0.00843285/step, 15.3911 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43429500 1879.8528 10278.5804 6834.6336 78.5920 -67773.7297 -702.1601 0.0000 0.0000 22062.7251 -27341.5059 311.7795 -49404.2310 -27158.4825 312.1109 -170.6183 -149.3856 310438.9049 7.6368 7.0280 PRESSURE: 43430000 -240.045 193.861 43.1823 193.861 66.4007 183.18 43.1823 183.18 -16.734 GPRESSURE: 43430000 -194.982 35.2667 50.6984 311.252 66.2896 318.648 58.8713 394.453 13.9793 PRESSAVG: 43430000 13.884 -44.6065 32.5002 -44.6065 -35.608 49.6174 32.5002 49.6174 -4.24648 GPRESSAVG: 43430000 14.209 -43.8798 31.6678 -44.9389 -35.335 49.2558 32.4822 49.4852 -4.46035 TIMING: 43430000 CPU: 21282.6, 0.00842618/step Wall: 21282.6, 0.00842618/step, 15.3778 hours remaining, 3845.140625 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: 43430000 1873.9261 10401.2462 6860.5727 83.0689 -67690.3293 -631.7793 0.0000 0.0000 21904.6357 -27198.6589 309.5455 -49103.2946 -27032.0058 309.8965 -63.4596 -38.2378 310482.6708 -8.6568 -8.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43430000 WRITING COORDINATES TO DCD FILE AT STEP 43430000 WRITING COORDINATES TO RESTART FILE AT STEP 43430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43430500 393.188 -218.856 -44.1152 -218.856 467.013 107.555 -44.1152 107.555 -141.137 GPRESSURE: 43430500 375.741 -140.06 -166.147 -57.3143 530.298 68.7554 151.959 307.683 -136.086 PRESSAVG: 43430500 -8.66175 -23.2948 -5.15164 -23.2948 -7.92999 -0.572806 -5.15164 -0.572806 -11.0271 GPRESSAVG: 43430500 -9.39544 -21.1766 -3.95746 -23.7879 -7.35963 -0.120646 -7.15171 -1.5989 -12.1841 TIMING: 43430500 CPU: 21286.8, 0.00841969/step Wall: 21286.8, 0.00841969/step, 15.3648 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43430500 1866.7818 10351.4657 6822.2682 88.8917 -67715.2236 -609.7401 0.0000 0.0000 21914.4547 -27281.1015 309.6842 -49195.5563 -27120.1092 310.2014 239.6881 256.6507 310908.6938 -9.2063 -9.6464 LDB: ============= START OF LOAD BALANCING ============== 21290.7 LDB: ============== END OF LOAD BALANCING =============== 21290.7 LDB: =============== DONE WITH MIGRATION ================ 21290.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21291 LDB: Largest compute 1844 load 0.038233 is 12.9% of average load 0.296314 LDB: Average compute 0.010185 is 3.4% of average load 0.296314 LDB: TIME 21291.1 LOAD: AVG 0.296314 MAX 0.321334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21291.1 LOAD: AVG 0.296314 MAX 0.321334 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21291.1 LOAD: AVG 0.296314 MAX 0.312512 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21291.1 LDB: =============== DONE WITH MIGRATION ================ 21291.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43431000 340.878 -317.872 104.544 -317.872 -433.822 -4.06397 104.544 -4.06397 -148.674 GPRESSURE: 43431000 347.227 -360.909 -90.5058 -155.119 -414.419 154.297 26.7291 64.2724 -122.098 PRESSAVG: 43431000 -8.91352 -31.3811 -26.214 -31.3811 48.1571 -26.1161 -26.214 -26.1161 -3.82101 GPRESSAVG: 43431000 -11.117 -29.2034 -23.9263 -31.3768 49.2632 -26.2955 -28.6845 -24.1198 -1.50707 TIMING: 43431000 CPU: 21291, 0.00841213/step Wall: 21291, 0.00841213/step, 15.3498 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43431000 1895.4709 10246.1688 6806.4511 73.3486 -67697.4901 -665.8707 0.0000 0.0000 22055.3462 -27286.5753 311.6752 -49341.9215 -27113.8695 309.9735 -80.5395 -63.0970 310250.2220 11.8075 12.2131 PRESSURE: 43431500 204.72 -81.0269 -238.852 -81.0269 46.0442 -290.818 -238.852 -290.818 -233.577 GPRESSURE: 43431500 191.709 -55.3609 -142.827 71.3254 68.0232 -117.678 -277.052 -92.9473 -138.999 PRESSAVG: 43431500 55.8935 -79.9643 48.2751 -79.9643 47.0935 11.9194 48.2751 11.9194 39.2117 GPRESSAVG: 43431500 58.3634 -83.3257 45.5211 -78.6079 47.0706 10.9117 49.2211 13.8646 38.4721 TIMING: 43431500 CPU: 21295.2, 0.00837742/step Wall: 21295.2, 0.00837742/step, 15.2853 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43431500 1873.0380 10308.8965 6817.1592 84.2021 -67705.1793 -615.1343 0.0000 0.0000 21999.2239 -27237.7940 310.8821 -49237.0179 -27065.3324 310.7234 5.7290 40.2444 310113.1158 47.3996 47.9687 PRESSURE: 43432000 -391.654 49.936 185.817 49.936 -58.498 -360.752 185.817 -360.752 54.7765 GPRESSURE: 43432000 -310.009 61.4646 163.107 -7.11936 89.901 -260.855 232.487 -117.743 -101.078 PRESSAVG: 43432000 54.2357 -24.2224 8.26858 -24.2224 -31.2022 22.4785 8.26858 22.4785 -36.5346 GPRESSAVG: 43432000 54.7745 -22.5421 10.2884 -27.6414 -30.2135 22.6936 8.31772 23.7248 -36.8088 TIMING: 43432000 CPU: 21299.4, 0.0083796/step Wall: 21299.4, 0.0083796/step, 15.2881 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43432000 1859.3173 10376.7532 6792.0337 77.3165 -67450.6815 -629.5396 0.0000 0.0000 21889.8068 -27084.9937 309.3359 -48974.8005 -26909.7166 310.0592 -131.7916 -107.0622 311110.0968 -4.5004 -4.0826 LDB: ============= START OF LOAD BALANCING ============== 21304.1 LDB: ============== END OF LOAD BALANCING =============== 21304.1 LDB: =============== DONE WITH MIGRATION ================ 21304.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21304.5 LDB: Largest compute 144 load 0.039086 is 13.1% of average load 0.297456 LDB: Average compute 0.010209 is 3.4% of average load 0.297456 LDB: TIME 21304.5 LOAD: AVG 0.297456 MAX 0.324491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21304.5 LOAD: AVG 0.297456 MAX 0.324491 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21304.5 LOAD: AVG 0.297456 MAX 0.313309 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21304.5 LDB: =============== DONE WITH MIGRATION ================ 21304.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43432500 -753.122 25.9013 128.096 25.9013 -880.205 226.8 128.096 226.8 -16.9433 GPRESSURE: 43432500 -720.633 -109.319 36.8694 -292.353 -870.403 368.418 219.642 167.58 -1.11408 PRESSAVG: 43432500 8.66027 1.28792 34.8809 1.28792 55.5205 52.3279 34.8809 52.3279 10.1787 GPRESSAVG: 43432500 7.94663 1.36849 34.5493 1.8411 54.7091 51.4456 37.0644 52.7953 10.8706 TIMING: 43432500 CPU: 21303.6, 0.00846759/step Wall: 21303.6, 0.00846759/step, 15.4475 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43432500 1892.4733 10475.4597 6785.5888 85.6602 -67829.4557 -811.7291 0.0000 0.0000 22125.6223 -27276.3804 312.6683 -49402.0028 -27117.2678 310.8757 -550.0899 -530.7169 310843.1508 24.7865 24.5088 PRESSURE: 43433000 121.644 141.202 138.033 141.202 -379.027 -92.7896 138.033 -92.7896 278.614 GPRESSURE: 43433000 40.4347 147.687 124.592 31.9003 -282.455 23.9908 72.4167 -107.341 218.89 PRESSAVG: 43433000 5.68664 -39.245 -53.0536 -39.245 3.71912 -2.55181 -53.0536 -2.55181 1.00891 GPRESSAVG: 43433000 5.34745 -37.6977 -53.7503 -38.8511 2.46878 -3.47129 -54.8763 -2.60167 2.81502 TIMING: 43433000 CPU: 21307.8, 0.00844072/step Wall: 21307.8, 0.00844071/step, 15.3973 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43433000 1832.0218 10343.1428 6860.0371 78.2465 -67451.7455 -828.3185 0.0000 0.0000 21822.9484 -27343.6674 308.3911 -49166.6158 -27166.2545 309.6331 7.0771 -7.7100 311672.7631 3.4716 3.5438 PRESSURE: 43433500 488.022 188.665 343.149 188.665 -193.695 -193.18 343.149 -193.18 -120.636 GPRESSURE: 43433500 276.43 62.5805 206.627 191.033 8.22368 -142.503 203.533 119.117 -70.9586 PRESSAVG: 43433500 9.21873 -22.0663 34.2029 -22.0663 -27.7577 -60.8335 34.2029 -60.8335 -22.066 GPRESSAVG: 43433500 10.534 -20.8806 32.8707 -19.325 -29.1643 -60.2467 34.2316 -60.5364 -21.7364 TIMING: 43433500 CPU: 21312, 0.00837505/step Wall: 21312, 0.00837505/step, 15.2763 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43433500 1874.9521 10238.8185 6831.8993 87.5457 -67562.0285 -727.4437 0.0000 0.0000 21939.1851 -27317.0715 310.0337 -49256.2566 -27136.4728 309.2802 57.8968 71.2316 310610.3555 -13.5350 -13.4555 LDB: ============= START OF LOAD BALANCING ============== 21317.6 LDB: ============== END OF LOAD BALANCING =============== 21317.6 LDB: =============== DONE WITH MIGRATION ================ 21317.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21318 LDB: Largest compute 1378 load 0.040166 is 13.5% of average load 0.296993 LDB: Average compute 0.010196 is 3.4% of average load 0.296993 LDB: TIME 21318 LOAD: AVG 0.296993 MAX 0.31995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21318 LOAD: AVG 0.296993 MAX 0.31995 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21318 LOAD: AVG 0.296993 MAX 0.313154 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21318 LDB: =============== DONE WITH MIGRATION ================ 21318 Info: useSync: 1 useProxySync: 0 PRESSURE: 43434000 399.752 19.3049 -119.028 19.3049 290.398 -121.959 -119.028 -121.959 208.328 GPRESSURE: 43434000 465.151 114.222 -132.754 -32.8041 124.474 -26.7738 -126.517 -61.9338 296.333 PRESSAVG: 43434000 -29.095 9.43676 20.6768 9.43676 19.903 -4.94269 20.6768 -4.94269 -39.693 GPRESSAVG: 43434000 -28.9579 9.10544 24.2202 8.82665 18.2938 -5.07088 19.7428 -4.42918 -38.5952 TIMING: 43434000 CPU: 21316.2, 0.00842296/step Wall: 21316.2, 0.00842296/step, 15.3625 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43434000 1860.2367 10353.8087 6781.1426 80.4108 -67640.6325 -649.0882 0.0000 0.0000 21907.7670 -27306.3548 309.5897 -49214.1219 -27136.9603 309.6460 299.4927 295.3195 310994.0102 -16.2950 -16.4198 PRESSURE: 43434500 -9.02815 -381.304 153.196 -381.304 -415.363 111.556 153.196 111.556 -432.51 GPRESSURE: 43434500 -240.531 -187.328 207.121 -253.85 -313.733 209.924 23.003 56.0097 -350.596 PRESSAVG: 43434500 -37.0241 -104.355 -20.3845 -104.355 12.3738 -16.334 -20.3845 -16.334 -46.0462 GPRESSAVG: 43434500 -38.1823 -103.733 -20.5371 -104.263 12.5816 -15.8064 -19.752 -16.9898 -46.2056 TIMING: 43434500 CPU: 21320.4, 0.00842597/step Wall: 21320.4, 0.00842597/step, 15.3669 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43434500 1873.0601 10330.7678 6795.2099 74.2160 -67615.6169 -800.1518 0.0000 0.0000 21874.6433 -27467.8716 309.1216 -49342.5149 -27305.1416 309.2803 -285.6340 -301.6201 311421.5401 -23.5655 -23.9354 WRITING COORDINATES TO DCD FILE AT STEP 43435000 WRITING COORDINATES TO RESTART FILE AT STEP 43435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43435000 -207.64 74.2236 -590.212 74.2236 59.2922 582.976 -590.212 582.976 385.613 GPRESSURE: 43435000 -115.854 87.488 -476.051 128.847 93.2179 323.353 -562.822 403.298 296.692 PRESSAVG: 43435000 22.2906 -32.3032 -16.5829 -32.3032 -81.1912 1.34733 -16.5829 1.34733 43.1167 GPRESSAVG: 43435000 24.0916 -31.9158 -17.596 -32.0629 -81.5761 0.749437 -14.5026 0.278548 42.2205 TIMING: 43435000 CPU: 21324.7, 0.00842768/step Wall: 21324.7, 0.00842768/step, 15.3688 hours remaining, 3845.140625 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: 43435000 1843.5978 10376.6988 6811.8294 92.4465 -68013.2765 -536.1503 0.0000 0.0000 21916.2433 -27508.6110 309.7095 -49424.8543 -27332.9885 308.9342 79.0886 91.3521 310870.3468 -5.2613 -5.0880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43435000 PRESSURE: 43435500 -478.78 -257.938 131.588 -257.938 -393.376 -6.90529 131.588 -6.90529 -68.4811 GPRESSURE: 43435500 -456.559 -318.271 28.16 -147.507 -248.505 -223.014 336.845 -86.7853 -77.6394 PRESSAVG: 43435500 20.4229 41.4411 22.693 41.4411 -10.1056 -74.6701 22.693 -74.6701 32.984 GPRESSAVG: 43435500 20.2047 41.3758 22.224 38.0984 -9.74133 -73.117 25.2944 -78.1015 33.2628 TIMING: 43435500 CPU: 21328.9, 0.00843103/step Wall: 21328.9, 0.00843103/step, 15.3737 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43435500 1872.7932 10348.4144 6804.7981 82.0817 -67786.9706 -742.8045 0.0000 0.0000 22084.2389 -27337.4487 312.0835 -49421.6877 -27151.4264 310.6192 -313.5455 -260.9012 309508.5325 14.4338 14.5754 LDB: ============= START OF LOAD BALANCING ============== 21331.1 LDB: ============== END OF LOAD BALANCING =============== 21331.1 LDB: =============== DONE WITH MIGRATION ================ 21331.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21331.4 LDB: Largest compute 128 load 0.038703 is 13.0% of average load 0.297136 LDB: Average compute 0.010250 is 3.4% of average load 0.297136 LDB: TIME 21331.4 LOAD: AVG 0.297136 MAX 0.331332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21331.5 LOAD: AVG 0.297136 MAX 0.331332 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21331.5 LOAD: AVG 0.297136 MAX 0.3134 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21331.5 LDB: =============== DONE WITH MIGRATION ================ 21331.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43436000 285.544 -184.591 449.499 -184.591 -26.9072 126.694 449.499 126.694 -144.964 GPRESSURE: 43436000 301.716 -152.592 199.859 -22.9089 -106.375 85.7841 264.215 144.476 47.1259 PRESSAVG: 43436000 38.7022 -33.8049 1.54591 -33.8049 13.1722 3.48977 1.54591 3.48977 5.36288 GPRESSAVG: 43436000 38.0056 -32.9374 1.04284 -35.1145 12.296 2.65391 2.25556 4.87894 5.90141 TIMING: 43436000 CPU: 21333.1, 0.00844438/step Wall: 21333.1, 0.00844438/step, 15.3969 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43436000 1833.4833 10385.4940 6874.5823 96.9741 -67614.0055 -778.4433 0.0000 0.0000 21920.7325 -27281.1826 309.7729 -49201.9151 -27114.5211 311.0676 37.8908 80.8221 310280.6569 19.0791 18.7343 PRESSURE: 43436500 620.136 -50.0725 -340.547 -50.0725 760.974 -242.491 -340.547 -242.491 289.676 GPRESSURE: 43436500 750.781 122.362 -197.209 -38.1244 644.516 -279.622 -150.568 -141.197 395.696 PRESSAVG: 43436500 15.4805 -63.5151 8.06495 -63.5151 96.0897 14.0534 8.06495 14.0534 43.7814 GPRESSAVG: 43436500 16.3361 -64.2039 8.17498 -63.6044 97.5619 17.0097 7.45486 12.9107 41.9805 TIMING: 43436500 CPU: 21337.3, 0.00846833/step Wall: 21337.3, 0.00846833/step, 15.4394 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43436500 1857.2928 10330.5836 6925.9601 87.8542 -67794.5867 -531.0681 0.0000 0.0000 21810.8130 -27313.1510 308.2196 -49123.9641 -27152.5387 310.7541 556.9286 596.9977 309882.4798 51.7839 51.9595 PRESSURE: 43437000 202.955 70.5706 241.572 70.5706 -447.637 -257.546 241.572 -257.546 -170.975 GPRESSURE: 43437000 106.78 -28.731 224.614 134.428 -363.617 -217.944 244.08 -236.554 -149.337 PRESSAVG: 43437000 -7.77537 -20.8406 43.3065 -20.8406 10.5367 -11.6622 43.3065 -11.6622 -36.5014 GPRESSAVG: 43437000 -8.74907 -20.8022 43.4319 -23.1014 10.7944 -12.6277 43.2621 -11.0918 -34.8922 TIMING: 43437000 CPU: 21341.5, 0.0084248/step Wall: 21341.5, 0.0084248/step, 15.3589 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43437000 1822.6356 10256.2923 6869.7565 86.3273 -67808.8616 -642.0005 0.0000 0.0000 21962.7306 -27453.1198 310.3664 -49415.8504 -27277.5257 310.7522 -138.5526 -135.3912 311914.1004 -11.2467 -10.9490 LDB: ============= START OF LOAD BALANCING ============== 21344.6 LDB: ============== END OF LOAD BALANCING =============== 21344.6 LDB: =============== DONE WITH MIGRATION ================ 21344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21345 LDB: Largest compute 134 load 0.037850 is 12.8% of average load 0.295967 LDB: Average compute 0.010194 is 3.4% of average load 0.295967 LDB: TIME 21345 LOAD: AVG 0.295967 MAX 0.318589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21345 LOAD: AVG 0.295967 MAX 0.318589 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21345 LOAD: AVG 0.295967 MAX 0.312115 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21345 LDB: =============== DONE WITH MIGRATION ================ 21345 Info: useSync: 1 useProxySync: 0 PRESSURE: 43437500 481.339 -27.4928 33.0375 -27.4928 297.196 -91.4368 33.0375 -91.4368 -219.748 GPRESSURE: 43437500 425.943 -26.5458 -109.871 84.0655 360.221 -222.264 -72.3382 -13.7653 -156.652 PRESSAVG: 43437500 -42.7943 9.55947 13.2751 9.55947 24.5645 4.51679 13.2751 4.51679 30.5098 GPRESSAVG: 43437500 -42.5547 6.83003 13.3468 9.31901 25.0924 5.55077 12.143 4.76313 28.5892 TIMING: 43437500 CPU: 21345.8, 0.00848862/step Wall: 21345.8, 0.00848862/step, 15.474 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43437500 1820.7041 10279.1584 6878.8948 95.2612 -67724.1825 -607.8106 0.0000 0.0000 21896.1965 -27361.7780 309.4262 -49257.9745 -27192.1006 309.9551 186.2624 209.8373 310604.9410 4.0933 3.7090 PRESSURE: 43438000 373.765 -54.5019 -250.673 -54.5019 -228.744 217.5 -250.673 217.5 -288.127 GPRESSURE: 43438000 466.587 -108.255 -176.725 -171.782 -136.873 248.137 -84.2048 131.677 -475.184 PRESSAVG: 43438000 -50.3142 -43.376 -0.685089 -43.376 56.8694 4.01154 -0.685089 4.01154 -40.0472 GPRESSAVG: 43438000 -50.7823 -43.3748 0.636512 -40.4632 57.684 4.23817 -2.51245 3.65641 -40.3512 TIMING: 43438000 CPU: 21350, 0.00834825/step Wall: 21350, 0.00834825/step, 15.217 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43438000 1899.3948 10292.5078 6840.8387 82.1252 -67745.0936 -631.3223 0.0000 0.0000 21885.8784 -27375.6709 309.2804 -49261.5493 -27199.4119 308.2311 -47.7021 -48.4901 310724.9043 -11.1640 -11.1499 PRESSURE: 43438500 -325.889 -394.453 35.5631 -394.453 743.614 152.761 35.5631 152.761 597.554 GPRESSURE: 43438500 -199.059 -478.139 212.958 -325.859 842.057 68.5718 -29.7856 -107.665 423.637 PRESSAVG: 43438500 -72.0969 -48.1495 27.9021 -48.1495 65.5637 9.67122 27.9021 9.67122 3.40748 GPRESSAVG: 43438500 -70.9946 -49.6191 25.8276 -49.3963 65.4003 10.2738 29.6903 6.33814 2.82718 TIMING: 43438500 CPU: 21354.1, 0.00834936/step Wall: 21354.1, 0.00834936/step, 15.2179 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43438500 1883.5295 10410.2469 6875.8496 82.5934 -67880.4445 -536.2177 0.0000 0.0000 21937.4141 -27227.0286 310.0087 -49164.4427 -27053.3809 308.3778 338.4265 355.5451 309738.5108 -1.0419 -0.9224 LDB: ============= START OF LOAD BALANCING ============== 21358 LDB: ============== END OF LOAD BALANCING =============== 21358 LDB: =============== DONE WITH MIGRATION ================ 21358 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21358.4 LDB: Largest compute 1844 load 0.037638 is 12.7% of average load 0.297213 LDB: Average compute 0.010217 is 3.4% of average load 0.297213 LDB: TIME 21358.4 LOAD: AVG 0.297213 MAX 0.31871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21358.4 LOAD: AVG 0.297213 MAX 0.31871 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21358.4 LOAD: AVG 0.297213 MAX 0.313438 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21358.4 LDB: =============== DONE WITH MIGRATION ================ 21358.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43439000 -385.813 -178.964 118.329 -178.964 -239.247 -226.064 118.329 -226.064 239.811 GPRESSURE: 43439000 -245.841 -68.991 47.5462 -142.46 -168.706 -239.96 188.593 28.3566 90.6201 PRESSAVG: 43439000 -75.2112 -56.1019 -14.8932 -56.1019 64.7943 77.9984 -14.8932 77.9984 -12.6631 GPRESSAVG: 43439000 -77.3438 -55.9365 -15.8378 -58.1664 66.5631 76.8861 -17.2405 79.8524 -13.2623 TIMING: 43439000 CPU: 21358.3, 0.00839957/step Wall: 21358.3, 0.00839957/step, 15.3082 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43439000 1925.7847 10401.6459 6814.3532 85.7652 -67481.0252 -701.4014 0.0000 0.0000 21981.6487 -26973.2289 310.6338 -48954.8776 -26799.0528 310.9141 -128.4159 -107.9758 312430.5164 -7.6934 -8.0143 PRESSURE: 43439500 541.777 -144.658 -33.5586 -144.658 715.523 -5.61639 -33.5586 -5.61639 398.66 GPRESSURE: 43439500 640.727 -123.41 -230.312 -312.068 610.563 5.74445 14.4629 -10.759 386.541 PRESSAVG: 43439500 -33.1714 -34.0622 42.5381 -34.0622 0.0837216 -9.57796 42.5381 -9.57796 -13.6119 GPRESSAVG: 43439500 -33.6397 -35.9316 42.9139 -34.7411 -0.0125551 -11.0405 43.4705 -10.0396 -14.16 TIMING: 43439500 CPU: 21362.5, 0.00840151/step Wall: 21362.5, 0.00840151/step, 15.3106 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43439500 1853.7563 10380.5335 6899.9107 82.1917 -67623.1960 -723.8555 0.0000 0.0000 21987.4905 -27143.1688 310.7163 -49130.6593 -26969.6247 309.6470 551.9866 545.9437 311248.8793 -15.5665 -15.9374 WRITING COORDINATES TO DCD FILE AT STEP 43440000 WRITING COORDINATES TO RESTART FILE AT STEP 43440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43440000 -85.9397 -195.84 266.393 -195.84 515.406 129.482 266.393 129.482 325.545 GPRESSURE: 43440000 -9.69445 -53.7246 303.576 -385.91 481.019 104.151 354.37 172.615 237.813 PRESSAVG: 43440000 -55.6685 -10.7115 15.1914 -10.7115 38.6804 -41.3001 15.1914 -41.3001 21.2124 GPRESSAVG: 43440000 -54.8509 -10.8345 14.0625 -11.2968 39.7554 -41.8101 13.5443 -40.0964 20.5731 TIMING: 43440000 CPU: 21366.7, 0.00839208/step Wall: 21366.7, 0.00839208/step, 15.2922 hours remaining, 3845.140625 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: 43440000 1868.7384 10308.9389 6933.9731 87.3082 -67947.7032 -418.0675 0.0000 0.0000 21889.6776 -27277.1344 309.3341 -49166.8120 -27115.1933 310.0420 251.6704 236.3791 311333.1980 1.4081 1.8258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43440000 LDB: ============= START OF LOAD BALANCING ============== 21371.5 LDB: ============== END OF LOAD BALANCING =============== 21371.5 LDB: =============== DONE WITH MIGRATION ================ 21371.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21371.8 LDB: Largest compute 144 load 0.038639 is 13.1% of average load 0.295330 LDB: Average compute 0.010154 is 3.4% of average load 0.295330 LDB: TIME 21371.8 LOAD: AVG 0.29533 MAX 0.32052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21371.8 LOAD: AVG 0.29533 MAX 0.32052 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21371.8 LOAD: AVG 0.29533 MAX 0.311496 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21371.8 LDB: =============== DONE WITH MIGRATION ================ 21371.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43440500 301.732 -248.523 395.886 -248.523 564.9 -187.5 395.886 -187.5 245.689 GPRESSURE: 43440500 244.792 -241.735 252.571 -239.807 479.885 1.1175 295.795 -63.929 430.751 PRESSAVG: 43440500 -0.634134 -42.7791 51.5079 -42.7791 -1.54252 41.1648 51.5079 41.1648 -29.1689 GPRESSAVG: 43440500 -1.92359 -42.308 51.5301 -43.1064 -0.0233401 43.1095 51.1374 43.0475 -29.2692 TIMING: 43440500 CPU: 21370.9, 0.00839531/step Wall: 21370.9, 0.00839531/step, 15.297 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43440500 1859.0958 10371.5454 6876.8236 78.0899 -67888.7269 -563.3815 0.0000 0.0000 21864.5514 -27402.0021 308.9790 -49266.5535 -27230.8375 308.9047 370.7734 385.1425 310748.6792 -10.4485 -10.4054 PRESSURE: 43441000 -752.012 -126.392 -92.6898 -126.392 -158.654 -25.9058 -92.6898 -25.9058 467.576 GPRESSURE: 43441000 -773.108 -57.3012 37.818 -237.329 -60.2848 -6.95658 -102.672 -48.3055 351.011 PRESSAVG: 43441000 -42.6451 -35.4462 -17.7117 -35.4462 60.813 14.1265 -17.7117 14.1265 -28.267 GPRESSAVG: 43441000 -45.6119 -38.08 -15.3616 -34.9371 59.9753 12.236 -16.9498 15.3047 -28.9551 TIMING: 43441000 CPU: 21375.1, 0.0083949/step Wall: 21375.1, 0.0083949/step, 15.295 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43441000 1895.8325 10368.7137 6790.6526 74.4830 -67387.2232 -680.9867 0.0000 0.0000 21955.2992 -26983.2290 310.2614 -48938.5282 -26807.4920 309.1336 -147.6967 -160.7939 312333.9576 -3.3664 -4.8639 PRESSURE: 43441500 115.264 -666.554 -60.0507 -666.554 -536.84 -50.5313 -60.0507 -50.5313 -245.713 GPRESSURE: 43441500 47.1864 -642.481 -83.9345 -513.76 -406.067 -201.204 -239.122 3.71474 -262.91 PRESSAVG: 43441500 -78.4589 -27.1467 -72.5136 -27.1467 34.2564 -6.93869 -72.5136 -6.93869 -28.8103 GPRESSAVG: 43441500 -77.4623 -26.037 -74.5115 -28.7004 33.5449 -8.22518 -71.3175 -5.07795 -29.4851 TIMING: 43441500 CPU: 21379.3, 0.00841012/step Wall: 21379.3, 0.00841013/step, 15.3216 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43441500 1821.2299 10498.5456 6822.5541 85.7045 -67596.5244 -695.3703 0.0000 0.0000 22010.5349 -27053.3256 311.0420 -49063.8606 -26881.2204 310.6962 -222.4294 -207.2636 311933.1734 -24.3376 -24.4675 LDB: ============= START OF LOAD BALANCING ============== 21384.9 LDB: ============== END OF LOAD BALANCING =============== 21384.9 LDB: =============== DONE WITH MIGRATION ================ 21384.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21385.2 LDB: Largest compute 144 load 0.038375 is 13.0% of average load 0.295299 LDB: Average compute 0.010153 is 3.4% of average load 0.295299 LDB: TIME 21385.3 LOAD: AVG 0.295299 MAX 0.323046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21385.3 LOAD: AVG 0.295299 MAX 0.323046 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21385.3 LOAD: AVG 0.295299 MAX 0.310792 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21385.3 LDB: =============== DONE WITH MIGRATION ================ 21385.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43442000 -154.455 101.582 492.438 101.582 304.983 269.951 492.438 269.951 332.41 GPRESSURE: 43442000 -117.903 19.5078 302.663 28.3689 287.207 233.861 520.424 281.747 332.447 PRESSAVG: 43442000 -1.42032 -15.2862 -39.9015 -15.2862 -24.8607 26.0564 -39.9015 26.0564 21.0329 GPRESSAVG: 43442000 -1.18439 -18.5382 -39.9065 -14.2448 -24.5268 26.4901 -40.0104 26.682 20.3556 TIMING: 43442000 CPU: 21383.5, 0.00838172/step Wall: 21383.5, 0.00838172/step, 15.2687 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43442000 1904.5115 10406.1110 6822.7626 82.9321 -67938.0768 -378.1083 0.0000 0.0000 22079.2483 -27020.6197 312.0130 -49099.8680 -26853.3480 311.4854 160.9794 167.2504 313050.8958 -1.7494 -1.7852 PRESSURE: 43442500 60.6937 98.6394 69.3291 98.6394 -491.568 164.664 69.3291 164.664 -183.502 GPRESSURE: 43442500 69.2608 132.845 61.9768 177.71 -569.43 79.9045 79.215 262.474 -152.969 PRESSAVG: 43442500 -3.35607 38.7786 0.266249 38.7786 -31.1112 -1.87696 0.266249 -1.87696 -35.1874 GPRESSAVG: 43442500 -4.37694 38.14 2.35413 37.5982 -32.9584 -4.21246 1.87352 -2.23683 -36.9483 TIMING: 43442500 CPU: 21387.7, 0.00836243/step Wall: 21387.7, 0.00836243/step, 15.2324 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43442500 1939.0402 10413.8494 6859.2496 89.3180 -67796.5477 -551.2989 0.0000 0.0000 21926.7517 -27119.6377 309.8580 -49046.3894 -26953.9648 311.0977 -204.7921 -217.7124 312034.0418 -23.2182 -24.7612 PRESSURE: 43443000 -626.363 395.935 -60.7412 395.935 -777.335 -12.0596 -60.7412 -12.0596 -436.707 GPRESSURE: 43443000 -547.879 327.447 44.2744 235.714 -800.88 8.00775 -94.7779 56.1857 -485.831 PRESSAVG: 43443000 -17.7109 32.1314 -8.6058 32.1314 5.2804 75.9561 -8.6058 75.9561 21.8493 GPRESSAVG: 43443000 -19.2006 30.8219 -10.3976 32.1596 4.09387 77.3286 -7.53243 75.9819 21.529 TIMING: 43443000 CPU: 21391.9, 0.00839055/step Wall: 21391.9, 0.00839055/step, 15.2825 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43443000 1844.7069 10360.4517 6881.5465 87.2396 -67714.5947 -662.9017 0.0000 0.0000 22013.5227 -27190.0290 311.0842 -49203.5517 -27023.7378 309.8872 -613.4681 -611.5299 312011.8628 3.1396 2.1408 PRESSURE: 43443500 -2.76387 -202.696 -71.8849 -202.696 -918.304 586.205 -71.8849 586.205 -135.862 GPRESSURE: 43443500 43.9488 -235.109 -27.7905 115.39 -804.897 357.15 56.0292 480.996 -243.568 PRESSAVG: 43443500 -82.4665 -25.5437 -2.60838 -25.5437 10.6315 31.6831 -2.60838 31.6831 13.7371 GPRESSAVG: 43443500 -83.0798 -23.7949 -2.89009 -22.9818 11.4547 30.168 -3.99899 32.9881 13.5898 TIMING: 43443500 CPU: 21396.1, 0.00835946/step Wall: 21396.1, 0.00835946/step, 15.2247 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43443500 1888.6726 10334.1825 6858.3714 85.2066 -67705.0755 -714.2881 0.0000 0.0000 21895.6449 -27357.2856 309.4184 -49252.9305 -27195.4085 310.6212 -352.3099 -334.8387 312432.3965 -19.3659 -19.3451 LDB: ============= START OF LOAD BALANCING ============== 21398.3 LDB: ============== END OF LOAD BALANCING =============== 21398.3 LDB: =============== DONE WITH MIGRATION ================ 21398.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21398.6 LDB: Largest compute 1844 load 0.038018 is 12.8% of average load 0.296784 LDB: Average compute 0.010186 is 3.4% of average load 0.296784 LDB: TIME 21398.7 LOAD: AVG 0.296784 MAX 0.315727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21398.7 LOAD: AVG 0.296784 MAX 0.315727 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21398.7 LOAD: AVG 0.296784 MAX 0.313034 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21398.7 LDB: =============== DONE WITH MIGRATION ================ 21398.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43444000 222.135 -146.87 -290.538 -146.87 18.1057 -140.032 -290.538 -140.032 404.888 GPRESSURE: 43444000 245.342 -177.487 -136.498 -157.98 40.2391 -224.852 -237.071 59.1411 432.37 PRESSAVG: 43444000 -25.9455 59.3214 20.414 59.3214 77.6109 14.6415 20.414 14.6415 34.6713 GPRESSAVG: 43444000 -26.9182 56.6281 21.4098 57.1793 76.451 14.2054 19.9703 15.5005 34.4192 TIMING: 43444000 CPU: 21400.3, 0.00846162/step Wall: 21400.3, 0.00846162/step, 15.4095 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43444000 1856.5237 10483.1081 6854.7883 83.0255 -68109.2679 -265.8833 0.0000 0.0000 21781.1959 -27316.5097 307.8011 -49097.7056 -27154.0582 310.3282 215.0430 239.3171 311363.0510 28.7789 27.9840 PRESSURE: 43444500 1.83871 301.953 150.037 301.953 525.388 -248.579 150.037 -248.579 6.26682 GPRESSURE: 43444500 32.7567 324.75 81.0443 113.923 456.828 -244.128 96.2885 -237.104 42.8451 PRESSAVG: 43444500 -3.22794 14.8658 -12.9546 14.8658 -52.9119 -13.0537 -12.9546 -13.0537 2.44156 GPRESSAVG: 43444500 -3.81809 16.7246 -12.7515 15.4287 -53.7305 -14.2984 -12.7081 -13.9472 3.01453 TIMING: 43444500 CPU: 21404.5, 0.0083512/step Wall: 21404.5, 0.0083512/step, 15.2073 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43444500 1888.9403 10261.6731 6842.7594 82.5081 -67900.0368 -530.2607 0.0000 0.0000 21925.2527 -27429.1640 309.8368 -49354.4167 -27263.9517 310.9388 177.8312 177.4766 311585.0392 -17.8994 -18.1780 WRITING COORDINATES TO DCD FILE AT STEP 43445000 WRITING COORDINATES TO RESTART FILE AT STEP 43445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43445000 -494.909 -173.857 -369.54 -173.857 102.064 -127.885 -369.54 -127.885 91.1055 GPRESSURE: 43445000 -380.092 -27.5021 -349.283 -168.346 20.3642 -158.713 -222.999 -153.161 80.6044 PRESSAVG: 43445000 -19.8998 -22.3398 33.2079 -22.3398 123.945 -68.7555 33.2079 -68.7555 16.479 GPRESSAVG: 43445000 -21.5136 -20.7419 32.9198 -22.4548 126.562 -69.7345 33.9414 -69.9329 13.9958 TIMING: 43445000 CPU: 21408.7, 0.0084946/step Wall: 21408.7, 0.0084946/step, 15.4672 hours remaining, 3845.140625 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: 43445000 1824.2277 10321.6499 6844.3397 86.3136 -67787.6855 -719.3937 0.0000 0.0000 21861.8466 -27568.7017 308.9408 -49430.5483 -27394.2270 309.4186 -100.5800 -93.0410 311682.2985 40.1746 39.6813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43445000 LDB: ============= START OF LOAD BALANCING ============== 21411.8 LDB: ============== END OF LOAD BALANCING =============== 21411.8 LDB: =============== DONE WITH MIGRATION ================ 21411.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21412.2 LDB: Largest compute 1818 load 0.038116 is 12.8% of average load 0.296764 LDB: Average compute 0.010210 is 3.4% of average load 0.296764 LDB: TIME 21412.2 LOAD: AVG 0.296764 MAX 0.319198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21412.2 LOAD: AVG 0.296764 MAX 0.319198 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21412.2 LOAD: AVG 0.296764 MAX 0.312289 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21412.2 LDB: =============== DONE WITH MIGRATION ================ 21412.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43445500 -446.749 46.197 -108.038 46.197 -589.659 116.124 -108.038 116.124 -767.922 GPRESSURE: 43445500 -421.279 -93.1293 -137.544 12.8739 -637.377 202.252 -12.0902 299.013 -698.093 PRESSAVG: 43445500 -66.7987 58.916 -67.9922 58.916 79.0033 -11.376 -67.9922 -11.376 4.77274 GPRESSAVG: 43445500 -68.5202 58.7652 -69.2015 58.0599 75.4397 -10.0929 -69.2469 -10.2603 7.59977 TIMING: 43445500 CPU: 21413, 0.00843522/step Wall: 21413, 0.00843521/step, 15.3579 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43445500 1899.6764 10441.5792 6856.0944 77.5218 -67716.4342 -750.8925 0.0000 0.0000 21806.4220 -27386.0327 308.1576 -49192.4547 -27212.9787 308.0759 -601.4431 -585.5831 310758.1870 5.6591 4.8397 PRESSURE: 43446000 -417.309 -8.4555 60.5479 -8.4555 144.228 -507.135 60.5479 -507.135 -19.5541 GPRESSURE: 43446000 -344.681 -56.2157 153.873 3.29005 237.021 -502.191 20.6654 -355.825 -113.861 PRESSAVG: 43446000 -52.7034 -40.6259 -14.3614 -40.6259 60.2365 -52.0284 -14.3614 -52.0284 20.7768 GPRESSAVG: 43446000 -52.2015 -40.0498 -11.415 -39.3565 61.1048 -53.9192 -14.2522 -51.4313 17.9672 TIMING: 43446000 CPU: 21417.1, 0.00836018/step Wall: 21417.1, 0.00836018/step, 15.2202 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43446000 1879.7911 10333.0717 6856.4876 93.2009 -67991.0439 -556.1274 0.0000 0.0000 21960.7614 -27423.8586 310.3386 -49384.6200 -27250.9826 309.6718 -97.5450 -73.8404 309537.1448 9.4366 8.9568 PRESSURE: 43446500 -225.793 128.95 -199.783 128.95 -185.002 -230.46 -199.783 -230.46 348.346 GPRESSURE: 43446500 -208.468 -54.3166 -455.76 89.8882 -211.012 -222.241 -109.667 -167.517 433.897 PRESSAVG: 43446500 -90.8276 -15.1136 2.00107 -15.1136 57.7298 -22.4462 2.00107 -22.4462 21.7044 GPRESSAVG: 43446500 -90.7692 -15.6496 1.16884 -16.545 57.3309 -24.3608 4.47836 -23.9046 23.4987 TIMING: 43446500 CPU: 21421.3, 0.0084094/step Wall: 21421.3, 0.0084094/step, 15.3086 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43446500 1835.0280 10358.7514 6856.4796 90.5118 -67961.1557 -580.3240 0.0000 0.0000 21950.3441 -27450.3647 310.1914 -49400.7088 -27279.7523 309.6608 -20.8165 4.8060 310416.6180 -3.7978 -3.3132 LDB: ============= START OF LOAD BALANCING ============== 21425.2 LDB: ============== END OF LOAD BALANCING =============== 21425.2 LDB: =============== DONE WITH MIGRATION ================ 21425.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21425.6 LDB: Largest compute 127 load 0.040903 is 13.7% of average load 0.298060 LDB: Average compute 0.010253 is 3.4% of average load 0.298060 LDB: TIME 21425.6 LOAD: AVG 0.29806 MAX 0.329942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21425.6 LOAD: AVG 0.29806 MAX 0.329942 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21425.6 LOAD: AVG 0.29806 MAX 0.313339 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21425.6 LDB: =============== DONE WITH MIGRATION ================ 21425.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43447000 -643.499 -12.3207 -14.6749 -12.3207 -57.8673 -82.4952 -14.6749 -82.4952 42.165 GPRESSURE: 43447000 -443.196 -50.0099 89.3466 -92.726 -14.5572 -27.8714 -74.9381 -258.799 -136.069 PRESSAVG: 43447000 -67.0043 -13.9509 -54.0948 -13.9509 64.0361 26.6814 -54.0948 26.6814 -0.552468 GPRESSAVG: 43447000 -66.7767 -11.4158 -53.0006 -15.2638 62.052 27.6385 -52.1622 25.912 -1.84322 TIMING: 43447000 CPU: 21425.5, 0.00837679/step Wall: 21425.5, 0.00837679/step, 15.2481 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43447000 1903.2123 10297.2094 6901.4792 81.3720 -67686.7290 -675.9214 0.0000 0.0000 22086.6344 -27092.7432 312.1174 -49179.3776 -26909.0717 310.3711 -219.7338 -197.9406 310741.9152 -1.1736 -2.1893 PRESSURE: 43447500 -307.155 -484.958 -158.414 -484.958 -184.647 64.7776 -158.414 64.7776 -140.295 GPRESSURE: 43447500 -295.864 -471.963 -90.2744 -346.156 -144.649 42.1905 -179.839 159.864 -130.962 PRESSAVG: 43447500 -29.0492 50.7869 -40.2896 50.7869 62.5358 -39.5617 -40.2896 -39.5617 -29.383 GPRESSAVG: 43447500 -27.4393 53.3224 -38.9191 51.0041 61.1896 -39.9347 -38.7269 -39.4199 -27.9663 TIMING: 43447500 CPU: 21429.7, 0.00837123/step Wall: 21429.7, 0.00837123/step, 15.2368 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43447500 1866.6488 10414.0929 6857.0980 81.9678 -67704.0907 -637.4153 0.0000 0.0000 21875.4847 -27246.2139 309.1335 -49121.6986 -27063.7489 311.3841 -210.6989 -190.4918 311357.8992 1.3679 1.9280 PRESSURE: 43448000 33.0114 -23.0564 -86.5429 -23.0564 -148.581 -196.205 -86.5429 -196.205 -260.127 GPRESSURE: 43448000 -47.5559 128.165 -62.0826 -232.619 -152.417 -130.916 -51.8483 95.8362 -121.949 PRESSAVG: 43448000 8.02065 25.5636 5.74799 25.5636 40.8444 -11.3273 5.74799 -11.3273 21.5708 GPRESSAVG: 43448000 9.72265 25.9576 4.25874 26.0063 41.9805 -11.3335 8.19034 -12.2181 21.2354 TIMING: 43448000 CPU: 21433.9, 0.00839566/step Wall: 21433.9, 0.00839566/step, 15.2801 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43448000 1874.6128 10466.9350 6875.2164 80.8373 -67765.1292 -667.4895 0.0000 0.0000 22193.5709 -26941.4462 313.6286 -49135.0171 -26777.6969 311.3121 -125.2321 -107.3072 311124.7665 23.4786 24.3129 LDB: ============= START OF LOAD BALANCING ============== 21438.7 LDB: ============== END OF LOAD BALANCING =============== 21438.7 LDB: =============== DONE WITH MIGRATION ================ 21438.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21439 LDB: Largest compute 132 load 0.039047 is 13.2% of average load 0.296193 LDB: Average compute 0.010180 is 3.4% of average load 0.296193 LDB: TIME 21439 LOAD: AVG 0.296193 MAX 0.31712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21439 LOAD: AVG 0.296193 MAX 0.31712 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21439 LOAD: AVG 0.296193 MAX 0.311726 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21439 LDB: =============== DONE WITH MIGRATION ================ 21439 Info: useSync: 1 useProxySync: 0 PRESSURE: 43448500 -40.0559 359.847 -34.89 359.847 -63.0644 -17.3087 -34.89 -17.3087 452.675 GPRESSURE: 43448500 -1.33175 35.2574 -23.2142 86.6976 -13.4497 -144.124 -2.48265 173.928 408.577 PRESSAVG: 43448500 -21.3989 24.5992 -45.4573 24.5992 15.1116 -65.067 -45.4573 -65.067 -33.7983 GPRESSAVG: 43448500 -21.7761 23.8797 -45.9447 26.8812 14.6276 -64.2956 -44.7936 -63.7083 -32.573 TIMING: 43448500 CPU: 21438.1, 0.00840206/step Wall: 21438.1, 0.00840206/step, 15.2906 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43448500 1855.4893 10415.7140 6897.3890 90.7274 -67606.4668 -630.8375 0.0000 0.0000 21987.3178 -26990.6668 310.7139 -48977.9846 -26821.5152 312.4272 116.5183 131.2651 311317.3181 -13.3618 -13.2405 PRESSURE: 43449000 -153.778 -69.8237 -202.252 -69.8237 -167.057 72.8093 -202.252 72.8093 229.854 GPRESSURE: 43449000 -79.9845 103.331 -140.351 -111.021 -175.735 140.376 -169.196 171.684 182.508 PRESSAVG: 43449000 -2.89448 -12.6646 2.16373 -12.6646 30.1823 24.5881 2.16373 24.5881 7.63011 GPRESSAVG: 43449000 -2.70126 -11.3621 1.03006 -11.7142 31.1142 24.3529 1.65833 22.8742 5.20461 TIMING: 43449000 CPU: 21442.3, 0.00841335/step Wall: 21442.3, 0.00841335/step, 15.31 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43449000 1892.2801 10420.0548 6911.0945 87.0050 -67579.6224 -804.0723 0.0000 0.0000 21781.1232 -27292.1372 307.8001 -49073.2604 -27123.9989 311.4157 -30.3268 -24.4037 310779.1225 11.6393 11.2059 PRESSURE: 43449500 502.737 -66.7302 -234.368 -66.7302 219.63 -22.507 -234.368 -22.507 -71.7462 GPRESSURE: 43449500 419.922 -63.0219 -292.368 14.387 278.431 -22.3481 -243.493 106.614 39.9435 PRESSAVG: 43449500 -67.0141 62.711 -24.5919 62.711 15.8946 -21.2287 -24.5919 -21.2287 -1.94627 GPRESSAVG: 43449500 -67.579 64.4778 -23.3077 62.8808 16.6992 -23.1158 -25.0155 -20.0529 -0.50461 TIMING: 43449500 CPU: 21446.5, 0.00839059/step Wall: 21446.5, 0.00839059/step, 15.2674 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43449500 1775.4671 10420.4251 6921.6601 87.0774 -67906.2789 -443.5561 0.0000 0.0000 21891.4655 -27253.7398 309.3594 -49145.2053 -27089.2283 309.1557 216.8735 246.0989 311263.6782 -17.6886 -17.1281 LDB: ============= START OF LOAD BALANCING ============== 21452.1 LDB: ============== END OF LOAD BALANCING =============== 21452.1 LDB: =============== DONE WITH MIGRATION ================ 21452.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21452.4 LDB: Largest compute 127 load 0.038190 is 12.9% of average load 0.296687 LDB: Average compute 0.010181 is 3.4% of average load 0.296687 LDB: TIME 21452.4 LOAD: AVG 0.296687 MAX 0.319002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21452.4 LOAD: AVG 0.296687 MAX 0.319002 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21452.4 LOAD: AVG 0.296687 MAX 0.312911 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21452.4 LDB: =============== DONE WITH MIGRATION ================ 21452.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43450000 WRITING COORDINATES TO RESTART FILE AT STEP 43450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43450000 -94.1362 -81.1313 631.469 -81.1313 -54.7416 528.382 631.469 528.382 -213.577 GPRESSURE: 43450000 -108.773 109.791 628.323 -98.4463 -118.78 450.83 517.3 214.489 -64.7021 PRESSAVG: 43450000 -49.76 -32.716 -46.2603 -32.716 73.519 -5.33563 -46.2603 -5.33563 9.94726 GPRESSAVG: 43450000 -49.423 -33.1935 -49.1742 -33.3069 73.9749 -2.9163 -45.2314 -5.97988 10.655 TIMING: 43450000 CPU: 21450.7, 0.0084355/step Wall: 21450.7, 0.0084355/step, 15.3479 hours remaining, 3845.140625 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: 43450000 1867.1907 10311.3883 6874.7582 92.8657 -67519.9309 -748.5818 0.0000 0.0000 22001.5576 -27120.7523 310.9151 -49122.3099 -26946.5790 310.3318 -120.8183 -97.4184 312429.5194 11.2354 11.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43450000 PRESSURE: 43450500 -190.136 -462.356 -55.0614 -462.356 -125.101 -150.859 -55.0614 -150.859 41.9316 GPRESSURE: 43450500 -144.344 -448.193 -74.0152 -341.696 -66.4609 -312.363 124.73 -128.818 -30.6587 PRESSAVG: 43450500 -0.921689 -11.4035 3.74723 -11.4035 67.3304 -7.16584 3.74723 -7.16584 -9.40201 GPRESSAVG: 43450500 -1.35561 -9.84431 4.49091 -8.68384 67.9393 -6.9046 5.97331 -7.27818 -8.48735 TIMING: 43450500 CPU: 21454.9, 0.00834489/step Wall: 21454.9, 0.00834489/step, 15.1819 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43450500 1838.6436 10273.7628 6856.9273 80.6305 -67651.9431 -637.4022 0.0000 0.0000 21865.5575 -27373.8237 308.9932 -49239.3812 -27207.9881 309.6371 -91.1017 -80.4880 311301.4206 19.0022 19.3654 PRESSURE: 43451000 -223.538 287.614 58.2683 287.614 -346.264 -53.7693 58.2683 -53.7693 -133.228 GPRESSURE: 43451000 -206.24 362.707 212.089 310.953 -284.803 -5.26101 206.525 -268.297 -127.845 PRESSAVG: 43451000 -60.1624 12.2478 -23.6343 12.2478 94.5993 1.03052 -23.6343 1.03052 -18.1438 GPRESSAVG: 43451000 -60.1179 14.1122 -23.2776 9.70295 95.0247 -0.73134 -23.9771 0.504001 -17.8078 TIMING: 43451000 CPU: 21459.1, 0.00834474/step Wall: 21459.1, 0.00834474/step, 15.1805 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43451000 1902.5143 10313.7504 6890.0212 77.3407 -67831.6685 -581.2263 0.0000 0.0000 21905.8865 -27323.3817 309.5631 -49229.2682 -27157.0411 310.1426 -234.3434 -206.2958 310568.8612 5.4310 5.6997 PRESSURE: 43451500 222.747 50.058 -39.3293 50.058 -52.1091 251.806 -39.3293 251.806 117.649 GPRESSURE: 43451500 151.911 68.7649 9.15194 3.82635 61.8362 408.986 -48.5346 52.1603 150.535 PRESSAVG: 43451500 -41.0474 -5.27235 -24.2084 -5.27235 64.5726 12.7878 -24.2084 12.7878 7.81624 GPRESSAVG: 43451500 -40.1214 -4.43703 -25.6251 -4.56695 65.4943 12.5492 -24.27 15.2969 7.88097 TIMING: 43451500 CPU: 21463.3, 0.00839452/step Wall: 21463.3, 0.00839452/step, 15.2699 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43451500 1812.7263 10345.9422 6839.7973 80.8739 -67783.7507 -638.3361 0.0000 0.0000 21828.4704 -27514.2766 308.4691 -49342.7470 -27340.7443 309.7458 96.0957 121.4272 310482.0973 10.4472 11.0846 LDB: ============= START OF LOAD BALANCING ============== 21465.5 LDB: ============== END OF LOAD BALANCING =============== 21465.5 LDB: =============== DONE WITH MIGRATION ================ 21465.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21465.8 LDB: Largest compute 127 load 0.038999 is 13.1% of average load 0.298137 LDB: Average compute 0.010245 is 3.4% of average load 0.298137 LDB: TIME 21465.8 LOAD: AVG 0.298137 MAX 0.32118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21465.8 LOAD: AVG 0.298137 MAX 0.32118 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21465.8 LOAD: AVG 0.298137 MAX 0.314405 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21465.9 LDB: =============== DONE WITH MIGRATION ================ 21465.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43452000 -274.547 121.518 -112.075 121.518 -446.506 223.25 -112.075 223.25 -869.539 GPRESSURE: 43452000 -218.978 1.56793 -288.922 80.7498 -373.784 377.763 41.5338 152.117 -904.317 PRESSAVG: 43452000 31.4974 16.2763 43.4342 16.2763 -11.2888 27.4671 43.4342 27.4671 -17.0913 GPRESSAVG: 43452000 30.8292 17.8854 42.921 16.3042 -9.26152 25.1389 44.2525 27.8682 -15.7984 TIMING: 43452000 CPU: 21467.5, 0.00840095/step Wall: 21467.5, 0.00840095/step, 15.2804 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43452000 1876.3899 10253.8477 6841.1428 79.9264 -67849.1699 -562.7236 0.0000 0.0000 21892.0581 -27468.5288 309.3677 -49360.5868 -27299.2085 309.4265 -530.1971 -499.0262 310634.7742 1.0391 1.9231 PRESSURE: 43452500 471.812 369.432 131.517 369.432 15.6444 49.4908 131.517 49.4908 557 GPRESSURE: 43452500 593.938 138.815 -90.5075 254.099 -26.1647 29.2514 195.15 -87.9273 506.689 PRESSAVG: 43452500 17.4305 22.5566 42.1112 22.5566 7.70324 -12.0389 42.1112 -12.0389 -3.61701 GPRESSAVG: 43452500 17.1337 21.7903 41.1863 21.5975 7.74197 -11.9683 40.1323 -11.274 -4.07191 TIMING: 43452500 CPU: 21471.6, 0.00833183/step Wall: 21471.6, 0.00833183/step, 15.1535 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43452500 1922.0382 10468.4551 6836.4596 84.3836 -67879.7998 -487.1726 0.0000 0.0000 22036.6382 -27018.9977 311.4109 -49055.6360 -26846.4672 309.4823 348.1522 358.1540 310715.6382 7.1722 6.9346 PRESSURE: 43453000 -26.6348 -253.511 289.017 -253.511 -556.751 70.6759 289.017 70.6759 -37.4835 GPRESSURE: 43453000 -79.7902 -424.873 200.971 -522.603 -394.023 133.67 99.6698 52.4286 -70.7019 PRESSAVG: 43453000 36.6529 49.5136 -7.70951 49.5136 -80.1322 -14.2521 -7.70951 -14.2521 -4.01197 GPRESSAVG: 43453000 35.9646 48.4964 -9.87539 49.1463 -80.4688 -14.6283 -5.55765 -12.7166 -4.45726 TIMING: 43453000 CPU: 21475.8, 0.00837363/step Wall: 21475.8, 0.00837363/step, 15.2284 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43453000 1863.3091 10400.3047 6887.4878 88.6644 -67744.5112 -688.1176 0.0000 0.0000 22014.4144 -27178.4483 311.0968 -49192.8627 -26998.5177 311.2677 -206.9564 -181.5051 310346.2642 -15.8304 -16.3205 LDB: ============= START OF LOAD BALANCING ============== 21478.9 LDB: ============== END OF LOAD BALANCING =============== 21478.9 LDB: =============== DONE WITH MIGRATION ================ 21478.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21479.2 LDB: Largest compute 3237 load 0.037658 is 12.7% of average load 0.296442 LDB: Average compute 0.010189 is 3.4% of average load 0.296442 LDB: TIME 21479.2 LOAD: AVG 0.296442 MAX 0.319032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21479.2 LOAD: AVG 0.296442 MAX 0.319032 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21479.2 LOAD: AVG 0.296442 MAX 0.312627 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21479.2 LDB: =============== DONE WITH MIGRATION ================ 21479.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43453500 285.081 417.699 -21.0427 417.699 -164.988 6.88658 -21.0427 6.88658 -188.329 GPRESSURE: 43453500 164.468 350.086 -18.8824 211.381 -28.592 103.412 -126.993 -26.0091 -188.818 PRESSAVG: 43453500 15.0605 -4.25079 -42.2497 -4.25079 -37.0028 -3.27417 -42.2497 -3.27417 -5.18504 GPRESSAVG: 43453500 14.4546 -6.30921 -40.2417 -7.63375 -37.5448 -3.18976 -42.5232 -3.78638 -5.3645 TIMING: 43453500 CPU: 21480, 0.00839538/step Wall: 21480, 0.00839538/step, 15.2668 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43453500 1885.0292 10351.4001 6827.1604 89.3437 -67996.4426 -563.3637 0.0000 0.0000 21928.0700 -27478.8029 309.8766 -49406.8730 -27307.6899 309.8752 -22.7451 -17.6474 311104.7949 -9.0425 -9.4849 PRESSURE: 43454000 -54.1885 -87.5095 105.314 -87.5095 353.958 -478.419 105.314 -478.419 1032.24 GPRESSURE: 43454000 36.3895 176.474 167.665 -156.746 446.565 -610.883 256.552 -266.608 844.03 PRESSAVG: 43454000 -4.40774 4.9986 -50.2711 4.9986 50.1479 -25.4662 -50.2711 -25.4662 2.23825 GPRESSAVG: 43454000 -4.41803 5.6894 -49.0614 6.17733 48.6373 -26.0755 -49.2161 -24.4863 1.51598 TIMING: 43454000 CPU: 21484.2, 0.00833184/step Wall: 21484.2, 0.00833184/step, 15.1501 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43454000 1820.6929 10326.9117 6880.3710 95.1250 -68019.8937 -247.5816 0.0000 0.0000 21952.0640 -27192.3109 310.2157 -49144.3748 -27024.2127 310.0023 444.0049 442.3280 311879.5495 15.9928 15.2451 PRESSURE: 43454500 -292.558 -91.7967 91.2206 -91.7967 -438.606 -206.971 91.2206 -206.971 -499.366 GPRESSURE: 43454500 -199.757 -86.4796 173.241 -52.2941 -371.054 -313.324 1.93053 -351.488 -654.009 PRESSAVG: 43454500 -30.9056 1.75741 -3.10753 1.75741 56.3979 24.4577 -3.10753 24.4577 11.1033 GPRESSAVG: 43454500 -30.5909 -0.823453 -4.34793 1.30759 56.9233 25.6366 -4.86573 23.6411 11.2494 TIMING: 43454500 CPU: 21488.4, 0.00835019/step Wall: 21488.4, 0.00835019/step, 15.1823 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43454500 1965.5022 10329.5417 6875.2790 83.6545 -67580.0351 -877.7335 0.0000 0.0000 22113.9394 -27089.8518 312.5032 -49203.7911 -26922.4048 310.8636 -410.1767 -408.2734 310776.5552 12.1985 12.5273 LDB: ============= START OF LOAD BALANCING ============== 21492.3 LDB: ============== END OF LOAD BALANCING =============== 21492.3 LDB: =============== DONE WITH MIGRATION ================ 21492.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21492.6 LDB: Largest compute 94 load 0.037553 is 12.7% of average load 0.296352 LDB: Average compute 0.010213 is 3.4% of average load 0.296352 LDB: TIME 21492.6 LOAD: AVG 0.296352 MAX 0.32444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21492.6 LOAD: AVG 0.296352 MAX 0.32444 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21492.6 LOAD: AVG 0.296352 MAX 0.312562 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21492.6 LDB: =============== DONE WITH MIGRATION ================ 21492.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43455000 WRITING COORDINATES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43455000 136.772 47.974 -178.388 47.974 -503.774 30.9356 -178.388 30.9356 71.8179 GPRESSURE: 43455000 -10.9898 -172.959 -312.566 126.893 -265.807 -35.0058 -171.523 -55.6388 60.6194 PRESSAVG: 43455000 9.67458 -1.55152 71.8241 -1.55152 21.4118 19.7969 71.8241 19.7969 -12.069 GPRESSAVG: 43455000 7.83069 -2.68055 71.8983 0.843471 23.6182 19.7566 71.6033 24.7566 -11.1317 TIMING: 43455000 CPU: 21492.6, 0.00844394/step Wall: 21492.6, 0.00844394/step, 15.3515 hours remaining, 3845.140625 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: 43455000 1898.1528 10363.3689 6888.3367 75.8916 -67760.5371 -544.0841 0.0000 0.0000 22085.2389 -26993.6322 312.0977 -49078.8711 -26812.1766 312.1909 -98.3945 -72.0590 310994.9656 6.3391 6.7724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43455000 PRESSURE: 43455500 -218.679 -35.7946 20.4163 -35.7946 -6.81332 -119.21 20.4163 -119.21 11.7591 GPRESSURE: 43455500 -283.852 -9.61046 32.247 21.211 218.85 -233.143 102.407 -197.082 -67.434 PRESSAVG: 43455500 -37.5429 -7.98258 -14.3607 -7.98258 26.6102 -20.5458 -14.3607 -20.5458 12.4856 GPRESSAVG: 43455500 -38.0888 -5.88487 -15.3495 -8.48256 25.9317 -20.9263 -12.8117 -21.2034 12.7771 TIMING: 43455500 CPU: 21496.8, 0.00836789/step Wall: 21496.8, 0.00836789/step, 15.2121 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43455500 1882.7495 10478.3258 6865.1781 94.9411 -68067.6115 -433.1919 0.0000 0.0000 22096.5726 -27083.0363 312.2578 -49179.6089 -26913.4697 312.1129 -71.2443 -44.1452 310247.0864 0.5176 0.2067 PRESSURE: 43456000 566.607 235.235 76.8677 235.235 131.806 -179.287 76.8677 -179.287 494.822 GPRESSURE: 43456000 540.081 229.865 257.808 144.332 231.542 -241.688 -167.506 -173.145 425.454 PRESSAVG: 43456000 27.4612 52.0571 58.1067 52.0571 7.02821 35.7981 58.1067 35.7981 15.586 GPRESSAVG: 43456000 28.9514 52.9374 58.1472 51.2603 8.6288 36.7312 57.9603 33.9088 12.3256 TIMING: 43456000 CPU: 21501, 0.00837945/step Wall: 21501, 0.00837945/step, 15.232 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43456000 1866.9322 10326.9337 6859.2379 86.2545 -68312.0276 -296.7008 0.0000 0.0000 22035.8674 -27433.5027 311.4000 -49469.3701 -27258.0746 311.3315 397.7448 399.0256 309730.5351 16.6918 16.6353 LDB: ============= START OF LOAD BALANCING ============== 21505.7 LDB: ============== END OF LOAD BALANCING =============== 21505.7 LDB: =============== DONE WITH MIGRATION ================ 21505.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21506 LDB: Largest compute 754 load 0.040339 is 13.6% of average load 0.296507 LDB: Average compute 0.010159 is 3.4% of average load 0.296507 LDB: TIME 21506 LOAD: AVG 0.296507 MAX 0.315827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21506 LOAD: AVG 0.296507 MAX 0.315827 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21506 LOAD: AVG 0.296507 MAX 0.31258 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21506 LDB: =============== DONE WITH MIGRATION ================ 21506 Info: useSync: 1 useProxySync: 0 PRESSURE: 43456500 48.3787 105.267 -77.7327 105.267 40.2228 171.402 -77.7327 171.402 367.682 GPRESSURE: 43456500 26.052 218.241 41.204 40.576 64.4375 24.1363 66.3625 36.0005 363.229 PRESSAVG: 43456500 6.50611 8.4191 37.5105 8.4191 40.211 -47.6134 37.5105 -47.6134 -1.77738 GPRESSAVG: 43456500 5.88434 6.18477 37.4397 8.45346 39.2111 -47.7057 35.2844 -47.3058 -3.41355 TIMING: 43456500 CPU: 21505.1, 0.00836007/step Wall: 21505.1, 0.00836007/step, 15.1956 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43456500 1810.3147 10390.5107 6917.1302 84.6613 -68045.4769 -477.5117 0.0000 0.0000 21886.5155 -27433.8562 309.2894 -49320.3717 -27254.0313 309.2406 152.0946 151.2396 311581.3228 14.9799 13.8940 PRESSURE: 43457000 109.485 -290.448 284.11 -290.448 445.89 -307.38 284.11 -307.38 -91.4589 GPRESSURE: 43457000 7.63754 -299.618 310.241 -205.834 614.665 -402.866 217.849 -537.421 -4.49455 PRESSAVG: 43457000 37.6607 -2.20752 -24.4875 -2.20752 31.0541 -31.8609 -24.4875 -31.8609 24.0255 GPRESSAVG: 43457000 38.5181 -1.74353 -24.5337 -3.26873 30.7691 -32.7183 -23.1352 -32.2604 21.8723 TIMING: 43457000 CPU: 21509.3, 0.00836663/step Wall: 21509.3, 0.00836663/step, 15.2064 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43457000 1900.9502 10307.8100 6824.2932 80.5630 -68077.0650 -494.5999 0.0000 0.0000 21914.3026 -27543.7459 309.6821 -49458.0486 -27369.8221 309.5640 154.6387 205.9359 309799.6213 30.9134 30.3865 PRESSURE: 43457500 169.234 50.46 490.532 50.46 -246.026 232.461 490.532 232.461 -500.147 GPRESSURE: 43457500 198.386 183.971 657.852 75.7987 -218.941 148.039 328.249 349.764 -450.09 PRESSAVG: 43457500 -42.1162 -20.143 -29.9684 -20.143 35.1591 -10.8245 -29.9684 -10.8245 17.6888 GPRESSAVG: 43457500 -43.8909 -22.2194 -30.2204 -18.533 34.949 -10.9325 -29.2772 -7.93429 16.7369 TIMING: 43457500 CPU: 21513.5, 0.00834751/step Wall: 21513.5, 0.00834751/step, 15.1704 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43457500 1879.8663 10333.8927 6918.9949 75.8095 -68023.4159 -456.2329 0.0000 0.0000 21676.2288 -27594.8567 306.3177 -49271.0855 -27425.6619 309.3116 -192.3132 -156.8816 310892.8425 3.5772 2.5984 LDB: ============= START OF LOAD BALANCING ============== 21519.1 LDB: ============== END OF LOAD BALANCING =============== 21519.1 LDB: =============== DONE WITH MIGRATION ================ 21519.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21519.4 LDB: Largest compute 952 load 0.038251 is 12.9% of average load 0.297273 LDB: Average compute 0.010194 is 3.4% of average load 0.297273 LDB: TIME 21519.4 LOAD: AVG 0.297273 MAX 0.322646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21519.4 LOAD: AVG 0.297273 MAX 0.322646 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21519.4 LOAD: AVG 0.297273 MAX 0.312714 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21519.4 LDB: =============== DONE WITH MIGRATION ================ 21519.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43458000 638.61 42.2581 -179.935 42.2581 -56.9717 -162.573 -179.935 -162.573 138.79 GPRESSURE: 43458000 589.595 71.9316 -263.536 54.5876 22.8946 -265.167 -58.5872 -187.935 104.536 PRESSAVG: 43458000 -38.004 -45.2418 0.030899 -45.2418 -39.4173 -8.69397 0.030899 -8.69397 -10.9143 GPRESSAVG: 43458000 -38.546 -47.2914 -0.535227 -44.4771 -40.497 -9.53402 -0.430921 -8.78364 -10.5584 TIMING: 43458000 CPU: 21517.7, 0.00836857/step Wall: 21517.7, 0.00836857/step, 15.2076 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43458000 1854.3238 10430.5152 6860.8300 83.0628 -67802.3850 -569.5972 0.0000 0.0000 21802.3133 -27340.9370 308.0995 -49143.2503 -27170.0761 309.5901 240.1427 239.0086 311607.5009 -29.4452 -29.8672 PRESSURE: 43458500 -628.302 -291.891 128.527 -291.891 -98.3772 -122.485 128.527 -122.485 100.632 GPRESSURE: 43458500 -457.768 -333.583 63.1891 -328.389 -270.868 -4.6869 194.013 -258.568 87.8663 PRESSAVG: 43458500 23.8503 -67.9863 -1.58839 -67.9863 -69.3921 -24.5384 -1.58839 -24.5384 1.4845 GPRESSAVG: 43458500 22.5579 -66.2018 -1.26215 -70.3768 -69.7211 -23.1419 -0.883266 -25.6393 1.61211 TIMING: 43458500 CPU: 21521.9, 0.00836415/step Wall: 21521.9, 0.00836415/step, 15.1984 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43458500 1858.9525 10525.7834 6835.6294 79.9019 -67946.6342 -569.9150 0.0000 0.0000 21909.7723 -27306.5098 309.6181 -49216.2820 -27139.3839 310.1249 -208.6823 -213.5897 310882.6626 -14.6858 -15.1837 PRESSURE: 43459000 -422.022 453.726 -55.4175 453.726 -53.8826 -222.746 -55.4175 -222.746 -274.804 GPRESSURE: 43459000 -559.879 205.065 -96.1506 293.83 -34.5367 -208.89 13.318 -144.235 -153.916 PRESSAVG: 43459000 11.9212 4.16016 -0.892524 4.16016 -31.6972 -9.87409 -0.892524 -9.87409 5.37069 GPRESSAVG: 43459000 11.7325 4.88696 1.7415 4.81787 -31.1974 -10.6759 -2.44382 -8.16593 3.02761 TIMING: 43459000 CPU: 21526, 0.008351/step Wall: 21526, 0.008351/step, 15.1733 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43459000 1826.7716 10450.0750 6791.2654 85.5302 -68050.3352 -594.2293 0.0000 0.0000 21881.6957 -27609.2266 309.2213 -49490.9223 -27444.7956 309.7897 -250.2365 -249.4439 311133.7200 -4.8018 -5.4791 PRESSURE: 43459500 12.0458 -35.8909 -316.898 -35.8909 474.958 -159.619 -316.898 -159.619 -340.639 GPRESSURE: 43459500 16.7851 -16.0033 -363.743 152.205 302.714 -61.452 -215.474 -183.296 -222.342 PRESSAVG: 43459500 42.3638 -6.4203 -16.9127 -6.4203 -23.0017 66.6853 -16.9127 66.6853 5.65508 GPRESSAVG: 43459500 40.5212 -5.62064 -16.5748 -5.22937 -25.0835 68.6882 -13.492 65.6557 6.74062 TIMING: 43459500 CPU: 21530.2, 0.00838292/step Wall: 21530.2, 0.00838292/step, 15.2301 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43459500 1850.7322 10416.9561 6778.2043 95.5883 -67749.1223 -641.7040 0.0000 0.0000 21762.9563 -27486.3891 307.5433 -49249.3454 -27305.9851 308.9279 48.7880 32.3857 310825.2370 8.3391 7.3928 LDB: ============= START OF LOAD BALANCING ============== 21532.5 LDB: ============== END OF LOAD BALANCING =============== 21532.5 LDB: =============== DONE WITH MIGRATION ================ 21532.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21532.8 LDB: Largest compute 952 load 0.039499 is 13.3% of average load 0.297658 LDB: Average compute 0.010210 is 3.4% of average load 0.297658 LDB: TIME 21532.8 LOAD: AVG 0.297658 MAX 0.319023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21532.8 LOAD: AVG 0.297658 MAX 0.319023 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21532.8 LOAD: AVG 0.297658 MAX 0.313939 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21532.8 LDB: =============== DONE WITH MIGRATION ================ 21532.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43460000 WRITING COORDINATES TO RESTART FILE AT STEP 43460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43460000 -475.676 -131.239 287.217 -131.239 482.179 -224.768 287.217 -224.768 514.298 GPRESSURE: 43460000 -354.077 -197.373 120.358 -218.61 441.603 -251.646 404.828 -266.323 423.986 PRESSAVG: 43460000 -10.4883 -46.3076 -55.1676 -46.3076 -17.7814 54.8673 -55.1676 54.8673 -8.84204 GPRESSAVG: 43460000 -11.1596 -45.925 -55.2941 -47.4769 -15.1481 54.7331 -56.7589 57.4894 -9.19167 TIMING: 43460000 CPU: 21534.4, 0.00843238/step Wall: 21534.4, 0.00843238/step, 15.3188 hours remaining, 3845.140625 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: 43460000 1866.1832 10346.1272 6810.3073 80.8710 -68160.8980 -345.4101 0.0000 0.0000 22153.5206 -27249.2988 313.0626 -49402.8194 -27076.0219 309.7675 173.6004 170.5037 310787.8609 -12.3706 -11.8332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43460000 PRESSURE: 43460500 216.76 219.957 -380.1 219.957 69.5272 22.6543 -380.1 22.6543 -137.796 GPRESSURE: 43460500 235.225 237.17 -434.901 205.278 121.12 81.0605 -185.521 122.262 -205.221 PRESSAVG: 43460500 11.122 -28.0641 -35.9422 -28.0641 -6.68033 14.212 -35.9422 14.212 -28.2976 GPRESSAVG: 43460500 10.0746 -27.5234 -34.2181 -27.7751 -6.82029 16.0288 -35.5394 11.3535 -28.1778 TIMING: 43460500 CPU: 21538.6, 0.00833497/step Wall: 21538.6, 0.00833497/step, 15.1407 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43460500 1837.5129 10417.0880 6873.7766 73.4329 -67858.7312 -540.6110 0.0000 0.0000 21818.9557 -27378.5761 308.3347 -49197.5318 -27211.1933 310.3822 49.4971 50.3746 312369.1853 -7.9520 -8.3078 PRESSURE: 43461000 175.258 149.052 -272.814 149.052 91.7137 640.7 -272.814 640.7 213.222 GPRESSURE: 43461000 115.332 18.8852 -288.709 43.9296 170.258 826.779 -180.138 599.194 222.826 PRESSAVG: 43461000 -31.7158 -21.682 -59.2665 -21.682 -9.67964 -6.2909 -59.2665 -6.2909 4.62835 GPRESSAVG: 43461000 -32.9366 -23.1549 -58.1936 -21.3626 -9.03772 -6.45789 -59.6996 -5.10017 5.73398 TIMING: 43461000 CPU: 21542.8, 0.00835133/step Wall: 21542.8, 0.00835133/step, 15.1693 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43461000 1881.7512 10169.4753 6853.4643 84.2677 -67561.1904 -648.3197 0.0000 0.0000 21804.8436 -27415.7079 308.1353 -49220.5515 -27249.3227 309.3030 160.0645 169.4716 311067.8033 -12.2557 -12.0801 LDB: ============= START OF LOAD BALANCING ============== 21545.9 LDB: ============== END OF LOAD BALANCING =============== 21545.9 LDB: =============== DONE WITH MIGRATION ================ 21545.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21546.2 LDB: Largest compute 3216 load 0.038213 is 12.8% of average load 0.297410 LDB: Average compute 0.010217 is 3.4% of average load 0.297410 LDB: TIME 21546.2 LOAD: AVG 0.29741 MAX 0.317253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21546.2 LOAD: AVG 0.29741 MAX 0.317253 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21546.2 LOAD: AVG 0.29741 MAX 0.313582 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21546.2 LDB: =============== DONE WITH MIGRATION ================ 21546.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43461500 412.316 -47.9302 148.346 -47.9302 186.845 -36.86 148.346 -36.86 476.274 GPRESSURE: 43461500 398.625 176.85 288.345 -33.5294 133.751 136.029 166.762 287.572 541.937 PRESSAVG: 43461500 8.70269 -24.8855 -35.7801 -24.8855 3.81561 -2.96586 -35.7801 -2.96586 -30.3123 GPRESSAVG: 43461500 7.46685 -23.1557 -35.5837 -22.9677 3.3936 -2.2094 -35.756 -1.73956 -29.7143 TIMING: 43461500 CPU: 21547, 0.00838688/step Wall: 21547, 0.00838688/step, 15.2327 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43461500 1846.3229 10289.7846 6819.3146 71.1756 -67779.4736 -520.8965 0.0000 0.0000 22013.2770 -27260.4955 311.0807 -49273.7724 -27090.4552 309.4911 358.4783 358.1046 311722.9923 -5.9313 -6.2846 PRESSURE: 43462000 -418.925 -217.438 483.599 -217.438 115.691 -75.5122 483.599 -75.5122 -334.863 GPRESSURE: 43462000 -428.088 -110.664 289.219 -275.639 218.459 31.599 353.575 -42.9633 -361.58 PRESSAVG: 43462000 22.8502 -11.8636 -36.9505 -11.8636 35.8279 40.2735 -36.9505 40.2735 15.9771 GPRESSAVG: 43462000 23.2088 -12.833 -38.3893 -11.6993 35.3229 42.2883 -36.1786 38.5496 13.5661 TIMING: 43462000 CPU: 21551.2, 0.00835568/step Wall: 21551.2, 0.00835567/step, 15.1748 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43462000 1838.6265 10360.2257 6812.6529 74.0562 -67880.5064 -601.9292 0.0000 0.0000 21867.1356 -27529.7387 309.0155 -49396.8743 -27358.3823 310.0993 -212.6988 -190.4029 310912.9174 24.8851 24.0326 PRESSURE: 43462500 61.6205 293.617 55.4551 293.617 -371.032 162.619 55.4551 162.619 -185.276 GPRESSURE: 43462500 20.0719 271.776 -108.722 454.942 -419.402 149.928 -14.3176 11.391 -92.1702 PRESSAVG: 43462500 43.868 61.6785 5.31792 61.6785 -43.1228 5.6776 5.31792 5.6776 9.52962 GPRESSAVG: 43462500 42.7658 60.0089 7.47755 60.5208 -42.8399 4.3217 5.33522 6.78053 10.6953 TIMING: 43462500 CPU: 21555.4, 0.00839564/step Wall: 21555.4, 0.00839564/step, 15.2463 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43462500 1866.2965 10293.1265 6846.0196 83.6264 -67760.9080 -697.4905 0.0000 0.0000 21917.1871 -27452.1424 309.7228 -49369.3294 -27285.0016 308.5386 -164.8957 -163.8333 311504.5888 3.4249 3.5404 LDB: ============= START OF LOAD BALANCING ============== 21559.3 LDB: ============== END OF LOAD BALANCING =============== 21559.3 LDB: =============== DONE WITH MIGRATION ================ 21559.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21559.6 LDB: Largest compute 754 load 0.039039 is 13.1% of average load 0.297467 LDB: Average compute 0.010217 is 3.4% of average load 0.297467 LDB: TIME 21559.6 LOAD: AVG 0.297467 MAX 0.315259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21559.6 LOAD: AVG 0.297467 MAX 0.315259 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21559.6 LOAD: AVG 0.297467 MAX 0.313537 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21559.6 LDB: =============== DONE WITH MIGRATION ================ 21559.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43463000 154.547 -53.6083 -34.891 -53.6083 -252.462 -178.078 -34.891 -178.078 444.232 GPRESSURE: 43463000 181.869 -113.152 -96.5281 -87.5446 -133.807 -419.304 -134.559 -358.066 355.618 PRESSAVG: 43463000 17.0173 84.1296 -30.9955 84.1296 25.7049 20.6967 -30.9955 20.6967 -14.4159 GPRESSAVG: 43463000 17.2682 84.4006 -34.5886 84.1792 24.402 20.0195 -29.4862 18.2497 -14.8045 TIMING: 43463000 CPU: 21559.6, 0.0084411/step Wall: 21559.6, 0.0084411/step, 15.3276 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43463000 1843.9031 10449.1122 6869.8594 80.7601 -67558.3452 -751.2111 0.0000 0.0000 21855.7391 -27210.1822 308.8545 -49065.9213 -27045.8541 309.7927 115.4392 134.5602 310305.3537 9.4354 8.9552 PRESSURE: 43463500 26.1788 -173.114 -212.87 -173.114 386.309 132.676 -212.87 132.676 -371.015 GPRESSURE: 43463500 -9.9495 -266.118 -113.374 -141.511 393.62 232.105 -266.096 -232.08 -284.956 PRESSAVG: 43463500 -14.2796 54.4567 56.8847 54.4567 36.8181 2.76809 56.8847 2.76809 -16.8166 GPRESSAVG: 43463500 -14.6427 54.2764 57.0292 54.8619 36.5417 2.7503 54.3042 1.88529 -19.5061 TIMING: 43463500 CPU: 21563.8, 0.00837609/step Wall: 21563.8, 0.00837609/step, 15.2084 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43463500 1860.0844 10374.8727 6873.3750 67.7631 -67752.7388 -806.7200 0.0000 0.0000 22036.9736 -27346.3900 311.4156 -49383.3636 -27184.1405 309.8787 13.8244 32.9049 310118.7079 1.9073 0.7976 PRESSURE: 43464000 657.221 -165.148 -50.4896 -165.148 -193.272 -122.879 -50.4896 -122.879 60.0819 GPRESSURE: 43464000 781.935 40.0207 -191.913 -157.909 -222.757 -146.79 26.3553 -140.342 -32.1244 PRESSAVG: 43464000 26.4673 11.879 -24.1958 11.879 -5.34487 -38.1658 -24.1958 -38.1658 -9.98438 GPRESSAVG: 43464000 28.5245 8.81584 -23.2929 10.8696 -5.5905 -39.1693 -22.7631 -38.5441 -8.74565 TIMING: 43464000 CPU: 21568, 0.00839362/step Wall: 21568, 0.00839362/step, 15.2391 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43464000 1967.0883 10443.2443 6844.8141 78.7214 -67848.3317 -567.6133 0.0000 0.0000 22156.9570 -26925.1200 313.1111 -49082.0770 -26752.7301 310.6455 174.6771 175.6846 311416.9162 3.7127 4.7294 LDB: ============= START OF LOAD BALANCING ============== 21572.7 LDB: ============== END OF LOAD BALANCING =============== 21572.7 LDB: =============== DONE WITH MIGRATION ================ 21572.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21573.1 LDB: Largest compute 2942 load 0.038980 is 13.1% of average load 0.296688 LDB: Average compute 0.010185 is 3.4% of average load 0.296688 LDB: TIME 21573.1 LOAD: AVG 0.296688 MAX 0.319143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21573.1 LOAD: AVG 0.296688 MAX 0.319143 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21573.1 LOAD: AVG 0.296688 MAX 0.312927 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21573.1 LDB: =============== DONE WITH MIGRATION ================ 21573.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43464500 -87.8977 115.553 -9.68049 115.553 39.5629 -27.8929 -9.68049 -27.8929 -649.827 GPRESSURE: 43464500 -113.035 205.422 -219.669 -25.0455 1.7911 -221.648 -103.162 93.6567 -502.134 PRESSAVG: 43464500 74.9799 38.5454 33.2763 38.5454 -41.3213 77.5315 33.2763 77.5315 -4.78294 GPRESSAVG: 43464500 75.9753 40.2366 35.5172 38.9258 -40.356 75.1764 30.9017 78.978 -5.0134 TIMING: 43464500 CPU: 21572.2, 0.00844194/step Wall: 21572.2, 0.00844194/step, 15.3256 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43464500 1924.7398 10500.1185 6843.0272 89.1470 -67676.5315 -678.4957 0.0000 0.0000 22105.8292 -26892.1654 312.3886 -48997.9946 -26715.3870 311.6530 -232.7207 -204.4591 311812.9124 9.6252 10.2020 WRITING COORDINATES TO DCD FILE AT STEP 43465000 WRITING COORDINATES TO RESTART FILE AT STEP 43465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43465000 440.5 546.808 440.558 546.808 232.951 -319 440.558 -319 205.222 GPRESSURE: 43465000 355.153 569.86 416.637 554.232 193.393 -278.603 301.612 -274.978 325.826 PRESSAVG: 43465000 28.7702 52.8877 -26.5806 52.8877 55.1874 -23.6597 -26.5806 -23.6597 18.4651 GPRESSAVG: 43465000 27.2878 51.429 -27.6468 55.3229 57.2228 -21.7659 -28.2728 -25.135 15.8214 TIMING: 43465000 CPU: 21576.4, 0.00843524/step Wall: 21576.4, 0.00843524/step, 15.3123 hours remaining, 3845.140625 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: 43465000 1878.0458 10326.3032 6819.8946 85.8092 -67650.4673 -395.0906 0.0000 0.0000 22033.1080 -26902.3971 311.3610 -48935.5051 -26731.9670 311.7946 292.8908 291.4573 312284.9860 34.1409 33.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43465000 PRESSURE: 43465500 371.075 327.069 -197.019 327.069 -533.722 314.539 -197.019 314.539 105.147 GPRESSURE: 43465500 241.561 327.52 -160.459 230.527 -334.244 265.481 -50.055 399.626 42.8677 PRESSAVG: 43465500 -28.7509 13.5246 7.40681 13.5246 40.7836 -6.4912 7.40681 -6.4912 -11.5253 GPRESSAVG: 43465500 -29.6318 13.7596 6.7702 14.0872 41.3236 -6.58967 9.10575 -6.50767 -13.6279 TIMING: 43465500 CPU: 21580.6, 0.00841/step Wall: 21580.6, 0.00841/step, 15.2653 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43465500 1882.5595 10370.6669 6871.4747 82.6075 -67723.1242 -654.5077 0.0000 0.0000 22001.0438 -27169.2796 310.9079 -49170.3233 -26998.1565 311.5590 -19.1668 -16.6050 311571.3293 0.1691 -0.6454 LDB: ============= START OF LOAD BALANCING ============== 21586.2 LDB: ============== END OF LOAD BALANCING =============== 21586.2 LDB: =============== DONE WITH MIGRATION ================ 21586.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21586.5 LDB: Largest compute 144 load 0.043662 is 14.7% of average load 0.296124 LDB: Average compute 0.010185 is 3.4% of average load 0.296124 LDB: TIME 21586.5 LOAD: AVG 0.296124 MAX 0.315252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21586.5 LOAD: AVG 0.296124 MAX 0.315252 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21586.5 LOAD: AVG 0.296124 MAX 0.312309 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21586.5 LDB: =============== DONE WITH MIGRATION ================ 21586.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43466000 -671.002 -11.4454 547.461 -11.4454 -508.651 72.1585 547.461 72.1585 -702.769 GPRESSURE: 43466000 -517.244 43.7641 346.476 188.004 -586.438 131.926 618.663 -44.8983 -685.009 PRESSAVG: 43466000 -29.5486 65.2621 94.5606 65.2621 -0.913 44.323 94.5606 44.323 -14.0205 GPRESSAVG: 43466000 -27.6386 65.0528 93.9794 64.615 -1.35661 45.6968 94.8308 44.6324 -14.5802 TIMING: 43466000 CPU: 21584.8, 0.00840336/step Wall: 21584.8, 0.00840336/step, 15.2521 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43466000 1924.9218 10314.1279 6894.3914 85.1474 -67789.0121 -704.2524 0.0000 0.0000 21766.8003 -27507.8757 307.5976 -49274.6760 -27332.5418 309.1705 -627.4741 -596.2304 311794.0988 -14.8274 -14.5251 PRESSURE: 43466500 -518.47 -52.346 -54.1973 -52.346 -11.258 2.18184 -54.1973 2.18184 -856.074 GPRESSURE: 43466500 -508.522 103.444 -27.858 17.8379 -58.4901 -40.0395 70.2103 29.1106 -734.189 PRESSAVG: 43466500 -2.7148 30.0466 35.2467 30.0466 0.822222 -54.3479 35.2467 -54.3479 1.94327 GPRESSAVG: 43466500 -3.95425 32.7227 36.6324 28.4667 2.07785 -56.263 34.5798 -51.2462 1.34225 TIMING: 43466500 CPU: 21589, 0.00840346/step Wall: 21589, 0.00840346/step, 15.2511 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43466500 1926.9032 10347.0206 6804.9965 89.6757 -67776.9802 -572.8550 0.0000 0.0000 21999.6244 -27181.6149 310.8878 -49181.2393 -27001.4548 310.0586 -461.9341 -433.7336 312643.5345 0.0169 -0.1780 PRESSURE: 43467000 424.955 -6.28069 -210.156 -6.28069 237.59 -293.82 -210.156 -293.82 -479.791 GPRESSURE: 43467000 340.823 -149.333 -150.087 11.3376 186.12 -334.749 -364.538 -333.722 -297.142 PRESSAVG: 43467000 34.4771 49.1578 8.67804 49.1578 -8.90011 3.03046 8.67804 3.03046 -7.2627 GPRESSAVG: 43467000 32.5843 49.7139 9.4571 49.1282 -9.59024 3.9174 5.94289 2.60469 -6.6822 TIMING: 43467000 CPU: 21593.2, 0.0083471/step Wall: 21593.2, 0.0083471/step, 15.1477 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43467000 1830.3852 10379.3194 6863.3658 85.7105 -67735.2631 -514.9398 0.0000 0.0000 21922.0047 -27169.4174 309.7909 -49091.4221 -26999.5856 310.7044 60.9183 76.6001 311317.8009 6.1048 5.4373 PRESSURE: 43467500 392.85 283.934 -286.577 283.934 -285.822 5.45007 -286.577 5.45007 157.251 GPRESSURE: 43467500 442.663 210.858 -299.491 423.768 -123.624 -27.8257 -115.069 130.797 8.7163 PRESSAVG: 43467500 -23.2168 -15.6679 26.5632 -15.6679 37.1291 39.5905 26.5632 39.5905 7.31835 GPRESSAVG: 43467500 -23.7895 -15.4246 25.8885 -16.1299 38.384 38.166 28.6684 39.6836 7.17616 TIMING: 43467500 CPU: 21597.4, 0.0083934/step Wall: 21597.4, 0.0083934/step, 15.2305 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43467500 1846.7144 10258.6105 6833.3444 94.5092 -67242.0959 -662.3840 0.0000 0.0000 22010.1959 -26861.1054 311.0372 -48871.3013 -26688.0714 310.9655 88.0931 109.2519 312756.6995 7.0769 7.2569 LDB: ============= START OF LOAD BALANCING ============== 21599.6 LDB: ============== END OF LOAD BALANCING =============== 21599.6 LDB: =============== DONE WITH MIGRATION ================ 21599.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21600 LDB: Largest compute 3186 load 0.039129 is 13.2% of average load 0.296323 LDB: Average compute 0.010149 is 3.4% of average load 0.296323 LDB: TIME 21600 LOAD: AVG 0.296323 MAX 0.322249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21600 LOAD: AVG 0.296323 MAX 0.322249 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21600 LOAD: AVG 0.296323 MAX 0.312456 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21600 LDB: =============== DONE WITH MIGRATION ================ 21600 Info: useSync: 1 useProxySync: 0 PRESSURE: 43468000 -426.155 -104.854 24.2571 -104.854 -59.8092 -134.622 24.2571 -134.622 -194.293 GPRESSURE: 43468000 -297.635 -77.618 41.079 186.373 -29.1479 -71.5744 -94.2035 -27.945 -289.847 PRESSAVG: 43468000 50.0953 82.8283 90.2561 82.8283 -8.54617 -11.3031 90.2561 -11.3031 5.0729 GPRESSAVG: 43468000 50.7455 80.8767 90.7758 83.8072 -7.86738 -11.323 88.507 -12.6376 4.9072 TIMING: 43468000 CPU: 21601.6, 0.00840382/step Wall: 21601.6, 0.00840382/step, 15.2483 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43468000 1884.1505 10268.8584 6846.5266 77.7071 -67587.7328 -695.0759 0.0000 0.0000 21945.0676 -27260.4985 310.1168 -49205.5661 -27089.3390 311.3191 -226.7524 -205.5430 312882.2882 15.5407 15.9284 PRESSURE: 43468500 -209.31 269.643 -266.45 269.643 -334.719 31.1525 -266.45 31.1525 -202.225 GPRESSURE: 43468500 -259.863 138.686 -338.456 203.661 -225.586 -18.4061 -135.57 18.446 -186.128 PRESSAVG: 43468500 -1.47932 -4.96859 50.2125 -4.96859 -27.4947 -4.14498 50.2125 -4.14498 7.65826 GPRESSAVG: 43468500 -1.99418 -6.0551 48.159 -7.32138 -26.5869 -2.6187 52.2617 -3.72962 6.46124 TIMING: 43468500 CPU: 21605.8, 0.00837591/step Wall: 21605.8, 0.00837591/step, 15.1965 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43468500 1896.9908 10271.0035 6824.5730 89.5272 -67780.7169 -502.6597 0.0000 0.0000 21808.8738 -27392.4082 308.1922 -49201.2821 -27218.5473 309.1034 -248.7517 -223.8586 311995.2540 -7.1053 -7.3733 PRESSURE: 43469000 375.714 50.9524 -158.296 50.9524 -207.06 -156.424 -158.296 -156.424 236.039 GPRESSURE: 43469000 343.406 -38.4487 -99.5309 67.4319 -131.982 -263.981 12.6485 -139.1 284.514 PRESSAVG: 43469000 -1.9239 -15.4171 6.05573 -15.4171 -99.9377 -39.7241 6.05573 -39.7241 17.177 GPRESSAVG: 43469000 -1.53118 -16.1703 5.49991 -15.0485 -100.252 -40.1614 5.63563 -39.5044 15.9803 TIMING: 43469000 CPU: 21610, 0.00837343/step Wall: 21610, 0.00837343/step, 15.1908 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43469000 1845.9377 10323.4972 6870.1923 80.1448 -67705.8135 -532.6505 0.0000 0.0000 21882.0369 -27236.6550 309.2261 -49118.6918 -27063.6873 308.8619 134.8979 165.3127 311810.5322 -28.2282 -28.6009 LDB: ============= START OF LOAD BALANCING ============== 21613 LDB: ============== END OF LOAD BALANCING =============== 21613 LDB: =============== DONE WITH MIGRATION ================ 21613 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21613.4 LDB: Largest compute 127 load 0.040158 is 13.6% of average load 0.296140 LDB: Average compute 0.010169 is 3.4% of average load 0.296140 LDB: TIME 21613.4 LOAD: AVG 0.29614 MAX 0.317968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21613.4 LOAD: AVG 0.29614 MAX 0.317968 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21613.4 LOAD: AVG 0.29614 MAX 0.312164 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21613.4 LDB: =============== DONE WITH MIGRATION ================ 21613.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43469500 -88.0309 -381.254 -42.1245 -381.254 -176.803 -113.135 -42.1245 -113.135 -629.937 GPRESSURE: 43469500 -41.9414 -197.354 80.2904 -234.477 -229.58 -215.321 111.284 -178.528 -555.21 PRESSAVG: 43469500 27.3799 -7.60017 23.8429 -7.60017 21.8365 -34.2957 23.8429 -34.2957 -15.46 GPRESSAVG: 43469500 27.6151 -8.64379 26.2281 -6.98003 20.8903 -32.7774 22.8133 -33.8921 -16.0453 TIMING: 43469500 CPU: 21614.1, 0.00837293/step Wall: 21614.1, 0.00837293/step, 15.1887 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43469500 1928.4556 10319.3588 6800.3602 90.1322 -67571.3452 -684.7049 0.0000 0.0000 21876.7906 -27240.9528 309.1520 -49117.7435 -27077.7147 310.2754 -298.2569 -275.5771 312752.7009 11.2521 10.8200 WRITING COORDINATES TO DCD FILE AT STEP 43470000 WRITING COORDINATES TO RESTART FILE AT STEP 43470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43470000 -663.885 237.978 -276.6 237.978 -76.2507 0.475641 -276.6 0.475641 -497.486 GPRESSURE: 43470000 -700.041 45.7222 -266.518 92.3728 -16.8804 -130.597 -368.014 113.037 -482.593 PRESSAVG: 43470000 77.5642 0.0684038 -42.3393 0.0684038 53.993 -79.7571 -42.3393 -79.7571 41.4339 GPRESSAVG: 43470000 77.3806 -0.338083 -42.8682 0.658178 52.2302 -77.8563 -42.7582 -80.8929 42.1306 TIMING: 43470000 CPU: 21618.3, 0.00839949/step Wall: 21618.3, 0.00839949/step, 15.2357 hours remaining, 3845.140625 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: 43470000 1900.8955 10416.6739 6842.4913 91.7005 -67737.7845 -606.0317 0.0000 0.0000 22125.9258 -26966.1292 312.6726 -49092.0550 -26789.7647 311.1345 -412.5406 -399.8381 312171.1957 57.6637 57.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43470000 PRESSURE: 43470500 837.037 183.321 93.5989 183.321 519.154 -244.695 93.5989 -244.695 237.087 GPRESSURE: 43470500 740.736 228.861 37.7273 315.293 542.254 -337.797 177.789 -141.319 337.001 PRESSAVG: 43470500 40.4893 25.7083 -8.75068 25.7083 -89.0311 4.56895 -8.75068 4.56895 35.7588 GPRESSAVG: 43470500 40.0939 24.0575 -8.62024 24.8292 -87.8241 1.2582 -6.52636 4.71271 37.2101 TIMING: 43470500 CPU: 21622.5, 0.00838078/step Wall: 21622.5, 0.00838078/step, 15.2006 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43470500 1866.2456 10441.8591 6914.8696 93.2232 -67706.2637 -478.4322 0.0000 0.0000 21806.7080 -27061.7905 308.1616 -48868.4985 -26888.1860 311.1445 531.0924 539.9970 311666.1177 -4.2610 -3.5067 LDB: ============= START OF LOAD BALANCING ============== 21626.4 LDB: ============== END OF LOAD BALANCING =============== 21626.4 LDB: =============== DONE WITH MIGRATION ================ 21626.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21626.8 LDB: Largest compute 754 load 0.039306 is 13.2% of average load 0.297715 LDB: Average compute 0.010243 is 3.4% of average load 0.297715 LDB: TIME 21626.8 LOAD: AVG 0.297715 MAX 0.319812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21626.8 LOAD: AVG 0.297715 MAX 0.319812 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21626.8 LOAD: AVG 0.297715 MAX 0.313991 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21626.8 LDB: =============== DONE WITH MIGRATION ================ 21626.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43471000 783.816 283.773 112.057 283.773 -80.38 -42.594 112.057 -42.594 -200.078 GPRESSURE: 43471000 809.875 45.0555 125.742 69.0272 -93.9136 -212.573 21.1328 187.557 -128.296 PRESSAVG: 43471000 37.2784 18.528 58.8079 18.528 -71.4771 -26.2009 58.8079 -26.2009 -36.5723 GPRESSAVG: 43471000 36.3794 19.7891 58.2767 16.9761 -69.6638 -26.6468 59.4804 -25.757 -34.0105 TIMING: 43471000 CPU: 21626.7, 0.00840682/step Wall: 21626.7, 0.00840682/step, 15.2467 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43471000 1887.7053 10427.4326 6842.0751 98.9960 -67654.4050 -591.9873 0.0000 0.0000 22099.8429 -26890.3406 312.3040 -48990.1834 -26718.9696 311.6708 167.7859 195.8883 312304.4365 -23.5904 -22.4316 PRESSURE: 43471500 -462.639 -165.66 48.0666 -165.66 -19.8996 23.0527 48.0666 23.0527 481.042 GPRESSURE: 43471500 -302.881 -318.666 79.3856 -267.487 -76.016 40.4147 273.821 91.0178 429.71 PRESSAVG: 43471500 -33.7856 -19.5406 30.2584 -19.5406 22.4439 -41.6826 30.2584 -41.6826 7.14783 GPRESSAVG: 43471500 -33.2352 -21.0519 32.5252 -19.2949 23.5977 -40.7519 29.1353 -43.2513 7.59104 TIMING: 43471500 CPU: 21631, 0.00842918/step Wall: 21631, 0.00842918/step, 15.2861 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43471500 1860.0851 10324.9183 6828.5667 92.7341 -67399.8589 -625.1368 0.0000 0.0000 21924.2179 -26994.4735 309.8222 -48918.6915 -26824.4325 311.5910 -0.4989 16.9377 312004.3058 -1.3980 -0.6821 PRESSURE: 43472000 199.572 -121.796 148.396 -121.796 -215.801 -17.4533 148.396 -17.4533 -358.235 GPRESSURE: 43472000 231.329 -338.371 125.547 -170.544 -171.508 -79.526 152.461 -25.2943 -411.944 PRESSAVG: 43472000 10.003 -48.972 9.58282 -48.972 8.32574 -49.1505 9.58282 -49.1505 25.5223 GPRESSAVG: 43472000 9.75889 -48.4482 7.02599 -49.7785 6.79618 -49.6623 9.80339 -49.0078 24.5538 TIMING: 43472000 CPU: 21635.2, 0.00840151/step Wall: 21635.2, 0.00840151/step, 15.2347 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43472000 1823.1422 10348.0898 6812.2186 85.8971 -67604.8737 -588.8068 0.0000 0.0000 21880.5473 -27243.7855 309.2051 -49124.3328 -27064.0567 310.3079 -124.8212 -117.3743 312713.1726 14.6170 13.7029 LDB: ============= START OF LOAD BALANCING ============== 21639.9 LDB: ============== END OF LOAD BALANCING =============== 21639.9 LDB: =============== DONE WITH MIGRATION ================ 21639.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21640.2 LDB: Largest compute 127 load 0.040251 is 13.6% of average load 0.296703 LDB: Average compute 0.010200 is 3.4% of average load 0.296703 LDB: TIME 21640.2 LOAD: AVG 0.296703 MAX 0.322163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21640.3 LOAD: AVG 0.296703 MAX 0.322163 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21640.3 LOAD: AVG 0.296703 MAX 0.312194 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21640.3 LDB: =============== DONE WITH MIGRATION ================ 21640.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43472500 212.38 156.274 99.3701 156.274 1.34154 -400.208 99.3701 -400.208 -858.048 GPRESSURE: 43472500 347.293 78.6822 80.2896 266.822 -42.399 -384.889 48.2948 -196.403 -925.855 PRESSAVG: 43472500 31.8313 -19.2358 13.9447 -19.2358 58.4239 -18.9786 13.9447 -18.9786 9.0698 GPRESSAVG: 43472500 28.5591 -22.0887 15.2175 -19.4389 60.0159 -20.5773 16.0472 -18.4324 9.57605 TIMING: 43472500 CPU: 21639.4, 0.00842285/step Wall: 21639.4, 0.00842285/step, 15.2723 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43472500 1913.9909 10459.4883 6815.6253 74.2540 -67607.2443 -663.6823 0.0000 0.0000 22128.2193 -26879.3486 312.7050 -49007.5680 -26710.8183 311.0010 -214.7755 -206.9873 312426.4762 33.1083 32.7170 PRESSURE: 43473000 347.201 318.945 12.7841 318.945 -274.99 -287.859 12.7841 -287.859 827.485 GPRESSURE: 43473000 405.049 409.674 -54.2945 203.496 -208.18 -145.302 -36.2027 -174.051 691.39 PRESSAVG: 43473000 61.8895 -19.6472 38.7122 -19.6472 -86.1891 -20.4745 38.7122 -20.4745 -11.6727 GPRESSAVG: 43473000 63.3782 -20.808 38.961 -19.6582 -84.9344 -19.9445 36.2962 -22.0146 -10.9406 TIMING: 43473000 CPU: 21643.5, 0.00834509/step Wall: 21643.5, 0.00834509/step, 15.1301 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43473000 1842.7254 10501.0982 6848.2845 78.0182 -67680.2681 -478.0489 0.0000 0.0000 21821.5244 -27066.6662 308.3710 -48888.1906 -26891.9456 311.6425 299.8986 296.0860 311626.7328 -11.9908 -10.8322 PRESSURE: 43473500 -240.716 -72.4934 522.157 -72.4934 -518.171 99.9148 522.157 99.9148 2.33621 GPRESSURE: 43473500 -174.294 -87.9675 488.414 -179.294 -456.744 90.1764 446.602 -32.3635 -33.3734 PRESSAVG: 43473500 -2.35428 75.1524 -14.2888 75.1524 -32.082 -36.0038 -14.2888 -36.0038 23.6936 GPRESSAVG: 43473500 -0.7568 74.5789 -15.4387 73.242 -30.147 -36.675 -12.5676 -36.602 25.1494 TIMING: 43473500 CPU: 21647.7, 0.00840239/step Wall: 21647.7, 0.00840239/step, 15.2328 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43473500 1926.9032 10428.3328 6813.5916 86.8318 -67723.8390 -615.1196 0.0000 0.0000 22021.3219 -27061.9772 311.1944 -49083.2991 -26886.0456 310.7538 -252.1836 -221.4705 311314.6447 -3.5809 -1.9182 LDB: ============= START OF LOAD BALANCING ============== 21653.4 LDB: ============== END OF LOAD BALANCING =============== 21653.4 LDB: =============== DONE WITH MIGRATION ================ 21653.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21653.7 LDB: Largest compute 952 load 0.038747 is 13.1% of average load 0.296750 LDB: Average compute 0.010209 is 3.4% of average load 0.296750 LDB: TIME 21653.7 LOAD: AVG 0.29675 MAX 0.317379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21653.7 LOAD: AVG 0.29675 MAX 0.317379 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21653.7 LOAD: AVG 0.29675 MAX 0.312929 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21653.7 LDB: =============== DONE WITH MIGRATION ================ 21653.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43474000 -446.533 158.204 38.5788 158.204 183.339 -347.814 38.5788 -347.814 -653.952 GPRESSURE: 43474000 -461.087 11.0254 -2.97596 244.125 120.865 -270.104 -25.7781 -237.926 -561.787 PRESSAVG: 43474000 -27.1702 61.2453 8.52496 61.2453 46.5229 -30.4186 8.52496 -30.4186 24.2177 GPRESSAVG: 43474000 -24.7311 60.4398 9.60922 61.9122 44.4482 -31.4186 7.87535 -27.9611 23.7798 TIMING: 43474000 CPU: 21652, 0.00850097/step Wall: 21652, 0.00850097/step, 15.4104 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43474000 1920.3459 10365.1132 6797.2783 90.0104 -67810.2193 -545.6624 0.0000 0.0000 21779.7976 -27403.3364 307.7813 -49183.1340 -27227.3666 310.2937 -305.7156 -300.6696 310791.7022 14.5234 14.4990 PRESSURE: 43474500 -54.6907 -166.984 25.0364 -166.984 857.166 -127.226 25.0364 -127.226 52.7282 GPRESSURE: 43474500 -118.065 -60.1345 33.3481 -141.658 821.106 17.0259 53.9877 -20.7028 121.32 PRESSAVG: 43474500 -34.8754 31.7108 -14.7286 31.7108 54.0587 29.3727 -14.7286 29.3727 3.52011 GPRESSAVG: 43474500 -36.5038 32.0576 -15.4747 31.5695 55.1525 28.1354 -14.985 31.9868 3.96817 TIMING: 43474500 CPU: 21656.2, 0.0083987/step Wall: 21656.2, 0.0083987/step, 15.2238 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43474500 1841.6883 10297.8772 6799.9596 85.9207 -67700.3046 -647.7808 0.0000 0.0000 21913.5889 -27409.0507 309.6720 -49322.6396 -27239.1002 309.8475 285.0680 274.7871 310474.5222 7.5678 7.5390 WRITING COORDINATES TO DCD FILE AT STEP 43475000 WRITING COORDINATES TO RESTART FILE AT STEP 43475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43475000 -309.218 79.3163 -289.335 79.3163 -792.181 162.609 -289.335 162.609 126.467 GPRESSURE: 43475000 -352.352 132.87 -137.167 74.6621 -719.178 30.2295 -193.052 196.22 155.485 PRESSAVG: 43475000 -18.1569 -31.6831 -13.2999 -31.6831 -22.2619 -27.6746 -13.2999 -27.6746 -0.598935 GPRESSAVG: 43475000 -16.4747 -29.7532 -14.3631 -32.6932 -23.0951 -27.8159 -14.6588 -28.9553 -0.753421 TIMING: 43475000 CPU: 21660.4, 0.00849365/step Wall: 21660.4, 0.00849365/step, 15.3947 hours remaining, 3845.140625 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: 43475000 1894.0390 10432.2265 6821.9949 80.9536 -67662.5950 -788.9383 0.0000 0.0000 21816.9954 -27405.3240 308.3070 -49222.3194 -27236.0945 308.5210 -324.9773 -305.3486 311027.9580 -13.6726 -13.4411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43475000 PRESSURE: 43475500 543.776 -163.745 -405.008 -163.745 102.047 -177.242 -405.008 -177.242 75.9133 GPRESSURE: 43475500 568.192 -179.724 -289.607 -71.6053 115.529 -366.012 -287.182 -330.895 128.954 PRESSAVG: 43475500 -1.42065 -28.4654 -71.787 -28.4654 93.678 -86.744 -71.787 -86.744 9.25401 GPRESSAVG: 43475500 -2.14442 -29.5366 -72.5847 -25.8456 94.021 -84.8811 -72.9816 -88.4208 11.8221 TIMING: 43475500 CPU: 21664.6, 0.00839882/step Wall: 21664.6, 0.00839882/step, 15.2217 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43475500 1810.3955 10373.9482 6800.6178 82.9029 -67430.6592 -680.0214 0.0000 0.0000 21728.8539 -27313.9621 307.0614 -49042.8161 -27148.0344 308.7523 240.5786 270.8914 311259.1089 33.8371 34.5662 LDB: ============= START OF LOAD BALANCING ============== 21666.9 LDB: ============== END OF LOAD BALANCING =============== 21666.9 LDB: =============== DONE WITH MIGRATION ================ 21666.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21667.2 LDB: Largest compute 127 load 0.042410 is 14.3% of average load 0.296788 LDB: Average compute 0.010207 is 3.4% of average load 0.296788 LDB: TIME 21667.2 LOAD: AVG 0.296788 MAX 0.317093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21667.2 LOAD: AVG 0.296788 MAX 0.317093 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21667.2 LOAD: AVG 0.296788 MAX 0.312917 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21667.2 LDB: =============== DONE WITH MIGRATION ================ 21667.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43476000 509.753 -26.4113 -200.371 -26.4113 517.696 124.61 -200.371 124.61 -394.99 GPRESSURE: 43476000 552.834 28.1339 -124.891 -85.8179 414.987 28.6705 -22.5703 -66.2045 -332.488 PRESSAVG: 43476000 -58.6327 26.798 -40.4417 26.798 58.7591 12.562 -40.4417 12.562 27.1212 GPRESSAVG: 43476000 -57.6861 25.571 -41.1629 28.4467 57.5694 12.5467 -37.2701 15.1198 27.3073 TIMING: 43476000 CPU: 21668.8, 0.0083938/step Wall: 21668.8, 0.0083938/step, 15.2114 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43476000 1881.9565 10444.5105 6820.7972 87.5030 -67609.3809 -584.7092 0.0000 0.0000 21930.3529 -27028.9700 309.9089 -48959.3229 -26857.5993 309.2013 210.8197 211.7776 311392.6043 9.0825 9.0636 PRESSURE: 43476500 -76.5851 -103.182 309.383 -103.182 35.701 105.191 309.383 105.191 -101.308 GPRESSURE: 43476500 42.628 -197.335 487.625 -178.941 -38.5593 56.9814 156.387 14.7693 -125.39 PRESSAVG: 43476500 58.3738 14.4417 -54.5092 14.4417 5.67011 -51.0915 -54.5092 -51.0915 9.09725 GPRESSAVG: 43476500 57.4148 13.5943 -52.4554 14.1548 5.61326 -51.1326 -55.3092 -52.1731 8.34703 TIMING: 43476500 CPU: 21673, 0.00842686/step Wall: 21673, 0.00842686/step, 15.2702 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43476500 1861.0883 10501.2804 6802.3524 80.7717 -67565.5077 -668.6302 0.0000 0.0000 21987.3922 -27001.2528 310.7149 -48988.6450 -26832.8258 310.4592 -47.3974 -40.4403 311656.8364 24.3804 23.7917 PRESSURE: 43477000 -197.573 -264.395 -8.48644 -264.395 226.61 36.7724 -8.48644 36.7724 -80.6768 GPRESSURE: 43477000 -263.863 -152.853 79.6144 -359.796 199.288 -95.226 25.024 32.2578 3.18631 PRESSAVG: 43477000 -35.5323 -66.5067 15.8121 -66.5067 0.312644 -26.4181 15.8121 -26.4181 6.16618 GPRESSAVG: 43477000 -34.8215 -68.3434 12.8234 -63.1955 1.85998 -25.4174 15.2381 -25.7428 5.39124 TIMING: 43477000 CPU: 21677.3, 0.00841587/step Wall: 21677.3, 0.00841587/step, 15.2491 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43477000 1883.8936 10421.8387 6846.2726 89.8346 -67809.9964 -521.6076 0.0000 0.0000 21938.2469 -27151.5177 310.0204 -49089.7646 -26976.8603 310.5672 -17.2132 -20.4630 311764.8922 -9.6845 -9.1901 LDB: ============= START OF LOAD BALANCING ============== 21680.3 LDB: ============== END OF LOAD BALANCING =============== 21680.3 LDB: =============== DONE WITH MIGRATION ================ 21680.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21680.7 LDB: Largest compute 127 load 0.039704 is 13.4% of average load 0.296326 LDB: Average compute 0.010205 is 3.4% of average load 0.296326 LDB: TIME 21680.7 LOAD: AVG 0.296326 MAX 0.317958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21680.7 LOAD: AVG 0.296326 MAX 0.317958 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21680.7 LOAD: AVG 0.296326 MAX 0.312324 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21680.7 LDB: =============== DONE WITH MIGRATION ================ 21680.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43477500 322.478 -7.95509 -420.837 -7.95509 -676.573 -197.585 -420.837 -197.585 29.0502 GPRESSURE: 43477500 248.326 46.2624 -413.175 -84.321 -396.738 -204.824 -107.32 -144.517 -148.66 PRESSAVG: 43477500 51.1665 1.22417 19.2012 1.22417 -16.0092 51.0395 19.2012 51.0395 4.3197 GPRESSAVG: 43477500 51.1402 2.57602 18.9733 0.0490271 -17.6636 51.3719 19.8912 49.635 4.2472 TIMING: 43477500 CPU: 21681.5, 0.00842842/step Wall: 21681.5, 0.00842842/step, 15.2707 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43477500 1900.0728 10410.6209 6816.5999 80.2662 -67661.6502 -545.2546 0.0000 0.0000 21953.7105 -27045.6345 310.2390 -48999.3450 -26876.5800 311.0206 -108.3483 -99.0238 310791.7536 13.1590 12.5746 PRESSURE: 43478000 -74.6745 193.03 -242.798 193.03 -119.956 377.203 -242.798 377.203 119.861 GPRESSURE: 43478000 -36.7466 93.8768 -402.839 59.1556 -139.667 329.903 -79.8608 83.3093 175.548 PRESSAVG: 43478000 59.3432 3.09463 -17.5395 3.09463 -85.2336 -54.5209 -17.5395 -54.5209 6.90169 GPRESSAVG: 43478000 58.8462 3.02363 -18.7643 0.754189 -84.929 -51.7367 -18.2978 -55.528 7.20767 TIMING: 43478000 CPU: 21685.7, 0.00840234/step Wall: 21685.7, 0.00840234/step, 15.2222 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43478000 1826.0119 10371.9399 6810.1239 82.1704 -67752.2867 -601.5322 0.0000 0.0000 21783.0749 -27480.4979 307.8276 -49263.5728 -27313.0628 309.3780 -24.9233 -0.2884 312490.9160 -6.3296 -6.2917 PRESSURE: 43478500 813.789 -263.762 122.89 -263.762 524.814 71.7276 122.89 71.7276 662.148 GPRESSURE: 43478500 732.14 -177.137 36.0699 -194.118 710.783 297.428 58.0703 174.103 600.52 PRESSAVG: 43478500 27.2789 -49.2117 -7.32597 -49.2117 -61.9702 35.1096 -7.32597 35.1096 5.33167 GPRESSAVG: 43478500 29.2737 -51.1263 -7.12529 -47.5192 -63.0624 31.988 -6.78675 35.9258 7.48974 TIMING: 43478500 CPU: 21689.9, 0.00837234/step Wall: 21689.9, 0.00837234/step, 15.1667 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43478500 1844.4275 10380.3927 6825.0045 80.2978 -67770.5689 -422.6024 0.0000 0.0000 21880.9141 -27182.1346 309.2102 -49063.0487 -27010.0882 309.7826 666.9170 681.1473 311985.1015 -9.7865 -8.7663 LDB: ============= START OF LOAD BALANCING ============== 21693.8 LDB: ============== END OF LOAD BALANCING =============== 21693.8 LDB: =============== DONE WITH MIGRATION ================ 21693.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21694.1 LDB: Largest compute 127 load 0.042373 is 14.2% of average load 0.297420 LDB: Average compute 0.010216 is 3.4% of average load 0.297420 LDB: TIME 21694.1 LOAD: AVG 0.29742 MAX 0.323126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21694.1 LOAD: AVG 0.29742 MAX 0.323126 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21694.1 LOAD: AVG 0.29742 MAX 0.311776 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21694.1 LDB: =============== DONE WITH MIGRATION ================ 21694.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43479000 648.776 -322.566 -117.408 -322.566 515.671 477.39 -117.408 477.39 271.328 GPRESSURE: 43479000 635.592 -227.047 -171.383 -329.013 530.039 361.558 -183.695 400.264 311.966 PRESSAVG: 43479000 73.2068 -31.5305 -1.07017 -31.5305 -101.341 -17.0388 -1.07017 -17.0388 -26.8428 GPRESSAVG: 43479000 73.303 -30.8313 -1.9965 -31.7181 -100.626 -15.9916 -1.52947 -18.9686 -26.6851 TIMING: 43479000 CPU: 21694.1, 0.00844751/step Wall: 21694.1, 0.00844751/step, 15.3017 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43479000 1838.9948 10383.3925 6793.9120 84.5635 -67689.2986 -484.8130 0.0000 0.0000 21828.0636 -27245.1852 308.4634 -49073.2487 -27080.0182 310.2674 478.5916 492.5324 312322.1043 -18.3256 -18.0029 PRESSURE: 43479500 538.739 99.4843 198.254 99.4843 -124.6 -6.3961 198.254 -6.3961 -204.505 GPRESSURE: 43479500 502.862 27.4091 57.2118 183.352 -100.605 -18.9875 24.7874 133.881 -158.715 PRESSAVG: 43479500 57.5612 15.1245 -47.3525 15.1245 -74.455 -22.9995 -47.3525 -22.9995 4.21022 GPRESSAVG: 43479500 56.8399 15.7558 -48.9002 15.927 -73.0586 -20.0689 -45.0876 -22.222 5.46118 TIMING: 43479500 CPU: 21698.3, 0.00839055/step Wall: 21698.3, 0.00839055/step, 15.1974 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43479500 1828.6856 10316.1216 6740.2142 94.7297 -67981.9433 -531.7482 0.0000 0.0000 21934.2212 -27599.7191 309.9636 -49533.9403 -27423.7362 309.8942 69.8783 81.1808 311588.7298 -4.2279 -3.5859 WRITING COORDINATES TO DCD FILE AT STEP 43480000 WRITING COORDINATES TO RESTART FILE AT STEP 43480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43480000 178.096 59.7142 156.058 59.7142 161.893 -150.034 156.058 -150.034 559.297 GPRESSURE: 43480000 385.245 -27.8813 158.562 138.756 257.444 -130.354 94.4206 -38.5755 363.74 PRESSAVG: 43480000 114.543 22.297 14.8904 22.297 -54.8127 -40.5351 14.8904 -40.5351 -1.2716 GPRESSAVG: 43480000 112.934 22.8479 16.0102 23.8161 -56.0269 -40.5869 14.4975 -41.0287 -0.571937 TIMING: 43480000 CPU: 21702.5, 0.00836652/step Wall: 21702.5, 0.00836652/step, 15.1527 hours remaining, 3845.140625 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: 43480000 1865.1314 10349.5280 6814.6494 84.4969 -67683.6895 -756.7595 0.0000 0.0000 21871.8549 -27454.7884 309.0822 -49326.6433 -27285.7601 309.0684 299.7620 335.4763 310951.6944 19.4861 18.7785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43480000 LDB: ============= START OF LOAD BALANCING ============== 21707.2 LDB: ============== END OF LOAD BALANCING =============== 21707.2 LDB: =============== DONE WITH MIGRATION ================ 21707.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21707.5 LDB: Largest compute 2950 load 0.040616 is 13.7% of average load 0.296829 LDB: Average compute 0.010208 is 3.4% of average load 0.296829 LDB: TIME 21707.5 LOAD: AVG 0.296829 MAX 0.327066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21707.6 LOAD: AVG 0.296829 MAX 0.327066 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21707.6 LOAD: AVG 0.296829 MAX 0.312975 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21707.6 LDB: =============== DONE WITH MIGRATION ================ 21707.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43480500 -156.22 -50.9874 -132.556 -50.9874 -336.483 -567.417 -132.556 -567.417 135.589 GPRESSURE: 43480500 -258.853 -162.55 -232.043 -3.53327 -132.964 -380.749 -16.3259 -501.318 111.773 PRESSAVG: 43480500 26.4671 -24.2447 -10.1493 -24.2447 -73.3614 -59.4014 -10.1493 -59.4014 0.0589722 GPRESSAVG: 43480500 28.3054 -25.1939 -9.70811 -22.9053 -71.4907 -58.1917 -8.8148 -62.5656 0.0774089 TIMING: 43480500 CPU: 21706.7, 0.00842904/step Wall: 21706.7, 0.00842904/step, 15.2648 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43480500 1878.3428 10412.9519 6792.1476 89.9597 -67613.7671 -789.4618 0.0000 0.0000 21897.1797 -27332.6471 309.4401 -49229.8268 -27162.5045 308.9420 -119.0378 -93.3481 311714.2107 -15.6118 -14.3693 PRESSURE: 43481000 -734.61 -183.769 -156.456 -183.769 103.106 -200.217 -156.456 -200.217 -775.133 GPRESSURE: 43481000 -534.069 157.781 -101.444 -252.521 41.7723 -118.853 -13.4965 -180.022 -842.146 PRESSAVG: 43481000 -34.4017 29.8688 -23.1772 29.8688 5.39614 -21.2402 -23.1772 -21.2402 13.9388 GPRESSAVG: 43481000 -32.399 30.0152 -21.3776 30.1221 5.63202 -22.3407 -24.4562 -20.5676 11.8417 TIMING: 43481000 CPU: 21710.9, 0.00843277/step Wall: 21710.9, 0.00843277/step, 15.2703 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43481000 1853.3023 10355.8086 6773.1089 95.6989 -67416.4977 -891.7686 0.0000 0.0000 21723.2113 -27507.1363 306.9817 -49230.3476 -27334.5026 310.2352 -468.8789 -444.8144 310915.9561 -5.0223 -4.9751 PRESSURE: 43481500 312.257 -317.84 -29.0972 -317.84 470.31 -208.402 -29.0972 -208.402 15.8218 GPRESSURE: 43481500 276.511 -269.171 -21.6202 -296.001 567.395 -148.526 -17.5643 0.301224 26.0336 PRESSAVG: 43481500 0.0972648 -23.9364 43.5507 -23.9364 11.6614 -113.351 43.5507 -113.351 -13.9962 GPRESSAVG: 43481500 -0.304517 -23.6046 42.5477 -25.265 10.0333 -112.389 45.1002 -111.668 -13.6549 TIMING: 43481500 CPU: 21715.1, 0.0084315/step Wall: 21715.1, 0.0084315/step, 15.2669 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43481500 1874.9898 10183.7767 6815.6613 86.4150 -67818.5174 -528.6173 0.0000 0.0000 21950.4948 -27435.7970 310.1935 -49386.2918 -27259.2950 308.6328 266.1297 289.9797 309000.4834 -0.7458 -1.3087 LDB: ============= START OF LOAD BALANCING ============== 21720.7 LDB: ============== END OF LOAD BALANCING =============== 21720.7 LDB: =============== DONE WITH MIGRATION ================ 21720.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21721.1 LDB: Largest compute 127 load 0.041670 is 14.0% of average load 0.297375 LDB: Average compute 0.010228 is 3.4% of average load 0.297375 LDB: TIME 21721.1 LOAD: AVG 0.297375 MAX 0.319895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21721.1 LOAD: AVG 0.297375 MAX 0.319895 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21721.1 LOAD: AVG 0.297375 MAX 0.31367 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21721.1 LDB: =============== DONE WITH MIGRATION ================ 21721.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43482000 -60.5471 -189.098 133.679 -189.098 -235.498 -296.656 133.679 -296.656 155.444 GPRESSURE: 43482000 -73.3815 -55.4072 132.411 -153.863 -165.554 -233.051 -10.3436 -345.808 151.018 PRESSAVG: 43482000 -1.42669 17.6208 20.6376 17.6208 -0.213571 41.9401 20.6376 41.9401 -23.7582 GPRESSAVG: 43482000 -2.20651 17.9278 20.2182 17.0238 -0.726996 43.0927 17.9108 42.3435 -23.7558 TIMING: 43482000 CPU: 21719.3, 0.0084564/step Wall: 21719.3, 0.0084564/step, 15.3108 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43482000 1933.0701 10496.5763 6818.3717 85.9187 -67992.8680 -631.7153 0.0000 0.0000 22139.0901 -27151.5563 312.8587 -49290.6465 -26984.6650 310.8440 -46.8671 -29.3061 310388.8621 -8.4662 -8.8964 PRESSURE: 43482500 -374.798 442.494 319.16 442.494 -283.556 -419.883 319.16 -419.883 -494.063 GPRESSURE: 43482500 -390.887 252.63 282.908 277.38 -380.903 -60.3608 569.136 -436.745 -355.792 PRESSAVG: 43482500 19.9216 20.9725 -23.3562 20.9725 -19.5528 -0.336066 -23.3562 -0.336066 0.728976 GPRESSAVG: 43482500 19.7967 18.9818 -22.2522 19.7133 -21.1962 -0.228612 -22.4278 -1.7854 0.222495 TIMING: 43482500 CPU: 21723.5, 0.00840671/step Wall: 21723.5, 0.00840671/step, 15.2196 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43482500 1916.6451 10414.0003 6785.1766 87.3697 -67828.2529 -709.7237 0.0000 0.0000 21941.8237 -27392.9611 310.0710 -49334.7849 -27221.8433 311.2006 -384.1388 -375.8606 311846.8468 0.3659 -0.3923 PRESSURE: 43483000 -453.098 59.2109 23.1694 59.2109 452.991 -112.387 23.1694 -112.387 408.752 GPRESSURE: 43483000 -233.192 86.7822 -59.2871 -29.11 248.261 -106.079 144.405 -307.19 460.966 PRESSAVG: 43483000 20.6618 -14.8778 14.7668 -14.8778 -38.8993 14.3715 14.7668 14.3715 15.0111 GPRESSAVG: 43483000 20.5255 -10.7671 17.0207 -14.2841 -38.3602 12.5822 14.4064 13.8727 15.9313 TIMING: 43483000 CPU: 21727.7, 0.0084069/step Wall: 21727.7, 0.0084069/step, 15.2188 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43483000 1878.4024 10281.3931 6840.3176 89.0307 -67760.6319 -628.5591 0.0000 0.0000 22044.3522 -27255.6950 311.5199 -49300.0472 -27080.5132 309.9001 136.2148 158.6781 309831.2379 -1.0755 -0.6345 PRESSURE: 43483500 -361.351 -271.318 161.459 -271.318 -450.21 -185.685 161.459 -185.685 -274.527 GPRESSURE: 43483500 -492.814 -145.3 4.04392 -353.238 -505.091 -180.616 81.1962 -150.48 -107.275 PRESSAVG: 43483500 -23.8701 -1.30704 13.8715 -1.30704 16.4278 -6.12354 13.8715 -6.12354 -45.4339 GPRESSAVG: 43483500 -22.2948 -3.28664 14.7536 -0.561657 15.2437 -4.02293 15.2295 -5.8284 -45.162 TIMING: 43483500 CPU: 21732, 0.00844216/step Wall: 21732, 0.00844216/step, 15.2815 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43483500 1907.8147 10460.6628 6836.3966 94.6668 -67705.7374 -712.1565 0.0000 0.0000 21904.7485 -27213.6044 309.5471 -49118.3529 -27039.8338 310.4069 -362.0294 -368.3933 312276.7838 -17.6254 -17.4044 LDB: ============= START OF LOAD BALANCING ============== 21734.2 LDB: ============== END OF LOAD BALANCING =============== 21734.2 LDB: =============== DONE WITH MIGRATION ================ 21734.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21734.5 LDB: Largest compute 132 load 0.039732 is 13.3% of average load 0.297630 LDB: Average compute 0.010202 is 3.4% of average load 0.297630 LDB: TIME 21734.5 LOAD: AVG 0.29763 MAX 0.322879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21734.5 LOAD: AVG 0.29763 MAX 0.322879 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21734.5 LOAD: AVG 0.29763 MAX 0.313903 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21734.5 LDB: =============== DONE WITH MIGRATION ================ 21734.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43484000 -62.8462 10.8761 52.7079 10.8761 -584.859 -22.4713 52.7079 -22.4713 -325.849 GPRESSURE: 43484000 137.59 30.5846 3.95113 105.616 -666.935 130.837 -40.338 -112.232 -389.713 PRESSAVG: 43484000 48.5467 12.3951 37.5963 12.3951 -13.3666 3.16277 37.5963 3.16277 17.1418 GPRESSAVG: 43484000 49.4592 12.0674 37.4493 12.5752 -12.9363 0.882639 39.2147 0.557993 16.8883 TIMING: 43484000 CPU: 21736.2, 0.00842815/step Wall: 21736.2, 0.00842815/step, 15.255 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43484000 1861.1920 10397.6707 6796.1244 91.3110 -67666.6649 -822.9630 0.0000 0.0000 22065.6410 -27277.6889 311.8207 -49343.3299 -27112.0584 310.9000 -324.5180 -306.3526 311423.6130 17.4406 17.8037 PRESSURE: 43484500 77.2752 -111.779 -10.2296 -111.779 7.61374 -277.571 -10.2296 -277.571 -178.906 GPRESSURE: 43484500 77.5475 91.7465 -44.0026 -98.1199 76.7169 -353.418 101.894 -465.755 -113.922 PRESSAVG: 43484500 21.1465 65.487 -17.5422 65.487 0.971306 -80.7005 -17.5422 -80.7005 -3.07563 GPRESSAVG: 43484500 20.996 66.6235 -18.6014 65.3108 2.26643 -79.2802 -19.6455 -79.924 -0.826328 TIMING: 43484500 CPU: 21740.4, 0.00842334/step Wall: 21740.4, 0.00842334/step, 15.2451 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43484500 1860.5567 10358.7831 6845.5228 82.4594 -67867.5373 -622.4306 0.0000 0.0000 21849.1285 -27493.5173 308.7611 -49342.6459 -27317.3359 310.0747 -31.3391 13.4476 310216.3481 6.3474 7.4787 WRITING COORDINATES TO DCD FILE AT STEP 43485000 WRITING COORDINATES TO RESTART FILE AT STEP 43485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43485000 420.311 357.419 -335.253 357.419 235.566 325.56 -335.253 325.56 496.495 GPRESSURE: 43485000 191.079 383.717 -474.811 277.313 426.686 375.493 -485.48 109.824 552.143 PRESSAVG: 43485000 61.4888 -69.4754 -63.1567 -69.4754 -77.4054 -40.6957 -63.1567 -40.6957 16.4965 GPRESSAVG: 43485000 62.7378 -69.7755 -64.895 -68.4915 -79.2002 -40.0106 -65.4746 -42.1913 18.0601 TIMING: 43485000 CPU: 21744.6, 0.00849348/step Wall: 21744.6, 0.00849348/step, 15.3708 hours remaining, 3845.140625 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: 43485000 1848.3767 10284.8878 6818.7112 80.0892 -67529.1955 -791.4549 0.0000 0.0000 21952.9958 -27335.5898 310.2289 -49288.5855 -27157.7443 309.4002 384.1239 389.9694 311786.8267 0.1933 0.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43485000 LDB: ============= START OF LOAD BALANCING ============== 21747.7 LDB: ============== END OF LOAD BALANCING =============== 21747.7 LDB: =============== DONE WITH MIGRATION ================ 21747.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21748 LDB: Largest compute 127 load 0.043568 is 14.6% of average load 0.298096 LDB: Average compute 0.010229 is 3.4% of average load 0.298096 LDB: TIME 21748 LOAD: AVG 0.298096 MAX 0.323547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21748 LOAD: AVG 0.298096 MAX 0.323547 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21748 LOAD: AVG 0.298096 MAX 0.314398 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21748 LDB: =============== DONE WITH MIGRATION ================ 21748 Info: useSync: 1 useProxySync: 0 PRESSURE: 43485500 194.111 -360.508 -136.639 -360.508 -227.32 82.556 -136.639 82.556 -34.5083 GPRESSURE: 43485500 67.8705 -234.393 -99.7306 -264.059 -17.3508 160.495 -228.754 -82.2409 -39.6288 PRESSAVG: 43485500 9.6034 -3.53223 -70.8395 -3.53223 -9.32477 -23.4916 -70.8395 -23.4916 -16.6965 GPRESSAVG: 43485500 11.4902 -3.61741 -71.3458 -3.46511 -10.1268 -21.4309 -68.1807 -22.646 -17.3398 TIMING: 43485500 CPU: 21748.8, 0.00843208/step Wall: 21748.8, 0.00843208/step, 15.2585 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43485500 1823.6804 10443.5709 6839.0991 87.7836 -67862.2684 -679.8712 0.0000 0.0000 21917.3214 -27430.6841 309.7247 -49348.0055 -27264.0178 309.2912 -22.5726 3.6303 311180.4181 -5.4726 -5.3255 PRESSURE: 43486000 74.0981 71.7011 95.658 71.7011 -1233.89 86.0866 95.658 86.0866 330.314 GPRESSURE: 43486000 -76.4256 138.933 105.693 78.8724 -971.142 64.9396 97.527 33.2281 222.25 PRESSAVG: 43486000 113.86 63.4683 -46.1286 63.4683 -37.651 -40.4553 -46.1286 -40.4553 -16.9212 GPRESSAVG: 43486000 112.766 61.5217 -45.3066 65.4241 -36.2971 -41.9701 -44.9704 -38.5919 -18.6711 TIMING: 43486000 CPU: 21753.1, 0.00841651/step Wall: 21753.1, 0.00841652/step, 15.2292 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43486000 1916.4000 10205.1519 6815.9857 75.8468 -67720.4609 -750.4328 0.0000 0.0000 21898.3982 -27559.1111 309.4573 -49457.5093 -27384.1297 308.9614 -276.4924 -275.1062 311260.6686 19.7627 19.2658 PRESSURE: 43486500 -23.3126 127.063 -5.18456 127.063 -388.642 282.147 -5.18456 282.147 -380.758 GPRESSURE: 43486500 -103.16 242.784 17.4351 187.459 -381.278 371.997 -121.714 307.867 -280.149 PRESSAVG: 43486500 82.4793 8.8033 -81.9767 8.8033 -55.2016 -8.07288 -81.9767 -8.07288 25.5789 GPRESSAVG: 43486500 84.812 8.58932 -83.2881 9.15305 -56.1144 -5.47682 -81.8562 -9.56589 26.789 TIMING: 43486500 CPU: 21757.3, 0.00842428/step Wall: 21757.3, 0.00842428/step, 15.2421 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43486500 1907.5133 10305.8029 6782.1154 85.6270 -67583.2738 -789.4865 0.0000 0.0000 21889.1286 -27402.5731 309.3263 -49291.7017 -27233.4920 308.7009 -264.2375 -254.8621 310942.2016 17.6189 18.4955 LDB: ============= START OF LOAD BALANCING ============== 21761.2 LDB: ============== END OF LOAD BALANCING =============== 21761.2 LDB: =============== DONE WITH MIGRATION ================ 21761.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21761.5 LDB: Largest compute 127 load 0.039497 is 13.3% of average load 0.296616 LDB: Average compute 0.010202 is 3.4% of average load 0.296616 LDB: TIME 21761.5 LOAD: AVG 0.296616 MAX 0.321982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21761.5 LOAD: AVG 0.296616 MAX 0.321982 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21761.5 LOAD: AVG 0.296616 MAX 0.312007 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21761.5 LDB: =============== DONE WITH MIGRATION ================ 21761.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43487000 -120.5 -331.781 359.045 -331.781 878.86 -185.199 359.045 -185.199 263.594 GPRESSURE: 43487000 30.8356 -91.0437 391.755 -293.381 766.104 -181.282 391.462 -101.686 282.717 PRESSAVG: 43487000 -15.6185 10.2203 -4.17656 10.2203 71.1378 12.9428 -4.17656 12.9428 -1.70794 GPRESSAVG: 43487000 -13.0129 8.17633 -4.26762 11.0036 69.1309 12.6152 -5.91914 14.0824 -1.94914 TIMING: 43487000 CPU: 21761.5, 0.00844653/step Wall: 21761.5, 0.00844654/step, 15.2812 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43487000 1892.5186 10380.7653 6858.2905 85.0993 -67979.0177 -469.6182 0.0000 0.0000 21880.4775 -27351.4847 309.2041 -49231.9622 -27182.8294 309.2883 340.6511 359.8855 311588.0905 17.9371 18.0563 PRESSURE: 43487500 389.932 149.631 -178.089 149.631 -270.96 206.125 -178.089 206.125 74.134 GPRESSURE: 43487500 468.46 45.2233 -233.779 53.4718 -172.041 139.591 -53.2382 124.103 14.7677 PRESSAVG: 43487500 67.7502 5.22986 -16.6191 5.22986 -33.7366 -24.3596 -16.6191 -24.3596 -6.396 GPRESSAVG: 43487500 67.3852 3.4633 -16.185 3.7332 -33.6092 -24.4639 -15.6748 -24.0434 -6.92072 TIMING: 43487500 CPU: 21765.7, 0.00840996/step Wall: 21765.7, 0.00840996/step, 15.2139 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43487500 1893.2655 10363.2494 6817.3327 88.4765 -67899.0239 -517.2209 0.0000 0.0000 21863.0748 -27390.8458 308.9582 -49253.9207 -27205.9042 309.6870 64.3687 103.7291 310674.8557 9.2059 8.9517 PRESSURE: 43488000 -549.164 192.907 -96.7904 192.907 340.738 152.054 -96.7904 152.054 -181.382 GPRESSURE: 43488000 -455.476 215.261 -110.659 48.7438 313.652 200.36 -131.289 49.2429 -131.289 PRESSAVG: 43488000 64.5218 35.2666 -40.326 35.2666 -36.1041 -62.7759 -40.326 -62.7759 17.4983 GPRESSAVG: 43488000 64.7454 34.9355 -39.7164 35.0416 -36.7826 -63.5194 -42.1604 -63.8819 16.5462 TIMING: 43488000 CPU: 21769.9, 0.00841288/step Wall: 21769.9, 0.00841288/step, 15.218 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43488000 1878.8170 10419.8722 6823.6724 77.9616 -67693.5329 -633.9742 0.0000 0.0000 21918.0043 -27209.1797 309.7344 -49127.1841 -27033.4003 310.5347 -129.9362 -91.0376 311488.2933 15.3054 14.8363 LDB: ============= START OF LOAD BALANCING ============== 21774.6 LDB: ============== END OF LOAD BALANCING =============== 21774.6 LDB: =============== DONE WITH MIGRATION ================ 21774.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21775 LDB: Largest compute 2950 load 0.039976 is 13.4% of average load 0.297510 LDB: Average compute 0.010219 is 3.4% of average load 0.297510 LDB: TIME 21775 LOAD: AVG 0.29751 MAX 0.325329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21775 LOAD: AVG 0.29751 MAX 0.325329 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21775 LOAD: AVG 0.29751 MAX 0.313106 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21775 LDB: =============== DONE WITH MIGRATION ================ 21775 Info: useSync: 1 useProxySync: 0 PRESSURE: 43488500 -316.901 -139.199 -24.749 -139.199 -356.852 -113.784 -24.749 -113.784 -162.988 GPRESSURE: 43488500 -358.944 -262.344 -21.118 -32.5116 -192.009 -73.7598 94.4753 -33.1247 -239.402 PRESSAVG: 43488500 35.8332 24.4801 -42.9264 24.4801 -3.88682 0.861131 -42.9264 0.861131 -12.532 GPRESSAVG: 43488500 34.0474 26.0347 -42.0653 22.8928 -4.8459 0.758177 -42.2977 2.6648 -12.556 TIMING: 43488500 CPU: 21774.1, 0.00844749/step Wall: 21774.1, 0.00844749/step, 15.2794 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43488500 1945.8680 10379.8102 6822.4837 83.2264 -67830.7308 -611.5535 0.0000 0.0000 21954.6053 -27256.2907 310.2516 -49210.8959 -27078.6369 311.1417 -278.9137 -263.4517 309988.7411 6.4715 5.5485 PRESSURE: 43489000 465.23 -75.4099 -629.85 -75.4099 348.321 -59.4702 -629.85 -59.4702 850.32 GPRESSURE: 43489000 546.472 -47.3616 -651.801 -88.3892 383.417 56.2396 -592.918 -59.9541 818.71 PRESSAVG: 43489000 -89.1281 24.3137 -8.26924 24.3137 64.5181 -4.23887 -8.26924 -4.23887 -47.602 GPRESSAVG: 43489000 -90.2624 23.4595 -10.5382 22.2774 63.6036 -3.46378 -8.60298 -5.29157 -48.7956 TIMING: 43489000 CPU: 21778.4, 0.00847723/step Wall: 21778.4, 0.00847723/step, 15.332 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43489000 1851.2411 10357.0671 6802.3385 86.7623 -68159.7505 -271.7955 0.0000 0.0000 22147.5128 -27186.6242 312.9777 -49334.1370 -27003.6940 310.4137 554.6236 582.8661 310774.3797 -24.0707 -25.1515 PRESSURE: 43489500 -55.9588 -49.0632 204.835 -49.0632 134.881 -39.1069 204.835 -39.1069 -329.736 GPRESSURE: 43489500 192.409 -130.518 150.257 46.7909 117.39 -239.475 65.2818 20.2177 -568.277 PRESSAVG: 43489500 -1.11776 55.6513 -21.9974 55.6513 52.5289 -32.8576 -21.9974 -32.8576 15.5815 GPRESSAVG: 43489500 -0.927824 55.4021 -20.694 54.5816 55.2023 -33.7475 -22.8082 -34.0498 16.8163 TIMING: 43489500 CPU: 21782.6, 0.00845145/step Wall: 21782.6, 0.00845145/step, 15.2842 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43489500 1912.9480 10470.6483 6814.3522 80.2397 -67743.5807 -653.6983 0.0000 0.0000 21949.9585 -27169.1323 310.1859 -49119.0908 -26995.4892 311.1384 -83.6047 -86.1593 311313.7863 22.3309 23.6969 LDB: ============= START OF LOAD BALANCING ============== 21788.2 LDB: ============== END OF LOAD BALANCING =============== 21788.2 LDB: =============== DONE WITH MIGRATION ================ 21788.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21788.5 LDB: Largest compute 2942 load 0.041913 is 14.1% of average load 0.296955 LDB: Average compute 0.010239 is 3.4% of average load 0.296955 LDB: TIME 21788.5 LOAD: AVG 0.296955 MAX 0.327665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21788.5 LOAD: AVG 0.296955 MAX 0.327665 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21788.5 LOAD: AVG 0.296955 MAX 0.31303 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21788.5 LDB: =============== DONE WITH MIGRATION ================ 21788.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43490000 WRITING COORDINATES TO RESTART FILE AT STEP 43490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43490000 -378.375 154.166 244.861 154.166 -8.52265 276.137 244.861 276.137 91.3887 GPRESSURE: 43490000 -289.585 19.2088 148.423 83.6065 -149.097 341.194 214.185 295.466 224.406 PRESSAVG: 43490000 -10.2275 106.981 -37.9581 106.981 12.3774 46.5295 -37.9581 46.5295 -15.2247 GPRESSAVG: 43490000 -10.7904 107.102 -39.1674 105.985 12.1757 48.2271 -36.367 47.727 -14.8508 TIMING: 43490000 CPU: 21786.8, 0.00845912/step Wall: 21786.8, 0.00845912/step, 15.2969 hours remaining, 3845.140625 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: 43490000 1947.9585 10266.7887 6843.6572 91.0327 -67809.0336 -632.4364 0.0000 0.0000 22052.7272 -27239.3056 311.6382 -49292.0328 -27068.5613 310.3251 -98.5031 -71.4251 310241.8557 -4.3583 -4.4885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43490000 PRESSURE: 43490500 265.636 121.155 -7.37901 121.155 -364.129 -70.9594 -7.37901 -70.9594 -29.5016 GPRESSURE: 43490500 232.809 255.001 117.155 194.208 -291.86 -103.116 -151.808 -135.139 5.21071 PRESSAVG: 43490500 22.2765 92.3227 15.4992 92.3227 -11.253 -27.5805 15.4992 -27.5805 3.14323 GPRESSAVG: 43490500 24.4713 92.8972 15.4155 90.284 -11.5576 -28.3284 14.8961 -26.2478 2.46369 TIMING: 43490500 CPU: 21791.1, 0.00849851/step Wall: 21791.1, 0.00849851/step, 15.367 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43490500 1857.0605 10361.6130 6852.7120 90.7104 -67637.1689 -611.3469 0.0000 0.0000 21965.3490 -27121.0710 310.4034 -49086.4199 -26948.6213 310.7648 -42.6649 -17.9468 311531.3499 4.7222 5.1258 PRESSURE: 43491000 318.732 241.433 1.20232 241.433 -546.918 403.344 1.20232 403.344 772.487 GPRESSURE: 43491000 183.887 18.0496 -170.054 168.911 -446.393 243.826 -25.1733 478.623 866.114 PRESSAVG: 43491000 57.9129 56.9435 -6.04535 56.9435 -74.1247 17.409 -6.04535 17.409 -11.1128 GPRESSAVG: 43491000 57.0364 59.1307 -6.02233 57.3574 -75.3779 19.0284 -5.77406 18.3776 -11.0574 TIMING: 43491000 CPU: 21795.3, 0.00841895/step Wall: 21795.3, 0.00841895/step, 15.2219 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43491000 1844.8135 10350.8654 6891.4229 95.3007 -67591.6326 -696.9647 0.0000 0.0000 22107.2539 -26998.9409 312.4088 -49106.1948 -26839.8539 310.9345 181.4337 201.2030 310088.9799 -9.1082 -9.7996 PRESSURE: 43491500 -95.7214 96.8856 116.227 96.8856 162.051 266.758 116.227 266.758 -28.5659 GPRESSURE: 43491500 -81.2537 -39.9611 177.362 129.568 179.923 271.854 155.443 6.17649 74.725 PRESSAVG: 43491500 36.3039 38.3356 30.2565 38.3356 -47.8215 2.00124 30.2565 2.00124 -18.6823 GPRESSAVG: 43491500 37.2594 35.5979 30.0459 38.4227 -46.5614 -0.869294 29.3349 4.81214 -19.6029 TIMING: 43491500 CPU: 21799.5, 0.00840862/step Wall: 21799.5, 0.00840862/step, 15.2021 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43491500 1859.0947 10358.3320 6849.0728 88.5251 -67479.9257 -634.2904 0.0000 0.0000 21985.1069 -26974.0846 310.6826 -48959.1916 -26805.7021 311.5967 12.5878 57.7982 312761.9116 -10.0666 -9.6350 LDB: ============= START OF LOAD BALANCING ============== 21801.7 LDB: ============== END OF LOAD BALANCING =============== 21801.7 LDB: =============== DONE WITH MIGRATION ================ 21801.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21802.1 LDB: Largest compute 2942 load 0.040889 is 13.8% of average load 0.296690 LDB: Average compute 0.010198 is 3.4% of average load 0.296690 LDB: TIME 21802.1 LOAD: AVG 0.29669 MAX 0.318836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21802.1 LOAD: AVG 0.29669 MAX 0.318836 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21802.1 LOAD: AVG 0.29669 MAX 0.312721 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21802.1 LDB: =============== DONE WITH MIGRATION ================ 21802.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43492000 230.92 -12.5001 57.7657 -12.5001 -304.35 -275.786 57.7657 -275.786 291.537 GPRESSURE: 43492000 226.92 -20.1638 165.843 -126.817 -202.997 -286.644 -128.467 -264.178 258.784 PRESSAVG: 43492000 29.6171 -18.177 25.5765 -18.177 19.3781 -43.4891 25.5765 -43.4891 -13.0791 GPRESSAVG: 43492000 29.1006 -17.7091 24.1654 -21.7433 18.1647 -43.3662 27.8222 -41.8807 -12.7829 TIMING: 43492000 CPU: 21803.7, 0.00850266/step Wall: 21803.7, 0.00850266/step, 15.3709 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43492000 1871.0798 10358.8739 6863.1321 84.2031 -67554.7260 -630.6853 0.0000 0.0000 21927.6358 -27080.4867 309.8705 -49008.1225 -26907.1488 311.7493 72.7024 94.2360 312505.3826 11.9720 11.4941 PRESSURE: 43492500 -156.394 61.8292 -306.271 61.8292 -326.661 43.0343 -306.271 43.0343 -400.87 GPRESSURE: 43492500 -168.898 110.641 -111.306 123.469 -373.246 59.104 -387.205 -60.3026 -253.921 PRESSAVG: 43492500 22.5845 -6.13794 -65.7312 -6.13794 -57.6263 51.1699 -65.7312 51.1699 6.91789 GPRESSAVG: 43492500 21.4783 -8.39425 -65.0445 -4.38316 -56.4523 53.8219 -66.2364 50.7486 7.13368 TIMING: 43492500 CPU: 21808, 0.00842998/step Wall: 21808, 0.00842998/step, 15.2384 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43492500 1839.2785 10308.8158 6805.5068 81.2574 -67568.6335 -562.6572 0.0000 0.0000 21980.0330 -27116.3991 310.6109 -49096.4321 -26941.8948 310.5329 -294.6416 -265.3552 312596.3158 -9.3747 -9.2801 PRESSURE: 43493000 -22.3904 -95.6002 49.3896 -95.6002 80.0196 -70.1302 49.3896 -70.1302 -329.08 GPRESSURE: 43493000 -117.873 -101.379 60.6395 -176.376 110.916 -7.61756 -167.792 -282.905 -220.23 PRESSAVG: 43493000 -9.10906 27.4066 -7.81123 27.4066 -3.57044 52.4701 -7.81123 52.4701 -43.2866 GPRESSAVG: 43493000 -10.1831 26.9561 -9.55984 27.7342 -3.58141 50.9094 -9.59534 54.539 -42.757 TIMING: 43493000 CPU: 21812.2, 0.00841715/step Wall: 21812.2, 0.00841715/step, 15.214 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43493000 1856.5040 10366.3521 6833.1627 77.6580 -67791.6180 -522.3147 0.0000 0.0000 21979.4690 -27200.7869 310.6030 -49180.2559 -27027.6972 310.6391 -90.4837 -75.7289 312018.9365 -18.6554 -18.8405 LDB: ============= START OF LOAD BALANCING ============== 21815.2 LDB: ============== END OF LOAD BALANCING =============== 21815.2 LDB: =============== DONE WITH MIGRATION ================ 21815.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21815.6 LDB: Largest compute 132 load 0.038098 is 12.8% of average load 0.296612 LDB: Average compute 0.010154 is 3.4% of average load 0.296612 LDB: TIME 21815.6 LOAD: AVG 0.296612 MAX 0.318115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21815.6 LOAD: AVG 0.296612 MAX 0.318115 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21815.6 LOAD: AVG 0.296612 MAX 0.312497 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21815.6 LDB: =============== DONE WITH MIGRATION ================ 21815.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43493500 -110.44 113.163 199.857 113.163 -208.508 -437.46 199.857 -437.46 278.534 GPRESSURE: 43493500 -151.515 85.8028 179.329 56.9141 -106.498 -490.558 60.8744 -282.749 306.456 PRESSAVG: 43493500 42.2071 3.7561 33.2996 3.7561 -10.2131 6.09098 33.2996 6.09098 15.4541 GPRESSAVG: 43493500 41.2221 2.088 31.3005 4.74167 -7.69593 8.20702 36.5219 4.55071 15.3661 TIMING: 43493500 CPU: 21816.4, 0.00839554/step Wall: 21816.4, 0.00839554/step, 15.1738 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43493500 1825.1036 10359.6257 6891.4688 83.7676 -67488.8729 -625.3605 0.0000 0.0000 21811.4090 -27142.8585 308.2280 -48954.2676 -26977.1089 309.8672 -13.4715 16.1477 312117.3015 15.8160 16.2974 PRESSURE: 43494000 -185.835 290.83 -178.2 290.83 -674.753 -549.224 -178.2 -549.224 -207.192 GPRESSURE: 43494000 -277.942 295.662 -173.42 369.185 -668.121 -447.704 -4.02174 -488.663 -80.1388 PRESSAVG: 43494000 -3.68214 49.3603 61.3446 49.3603 -32.6072 -15.0387 61.3446 -15.0387 -16.0279 GPRESSAVG: 43494000 -2.98901 52.3526 59.5702 49.269 -33.7816 -13.7541 61.661 -16.6802 -14.7961 TIMING: 43494000 CPU: 21820.6, 0.00839231/step Wall: 21820.6, 0.00839231/step, 15.1668 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43494000 1882.7533 10312.5882 6839.9825 84.6541 -67774.9931 -558.6252 0.0000 0.0000 22070.1998 -27143.4405 311.8851 -49213.6403 -26972.4218 310.6071 -355.9266 -342.0672 312551.9928 -17.4391 -17.1889 PRESSURE: 43494500 101.006 83.282 -381.943 83.282 157.011 64.1153 -381.943 64.1153 562.594 GPRESSURE: 43494500 152.309 -90.4257 -284.56 164.904 211.012 111.367 -384.79 19.8727 481.939 PRESSAVG: 43494500 3.29211 22.3552 2.75535 22.3552 6.44399 -33.2366 2.75535 -33.2366 8.62548 GPRESSAVG: 43494500 3.0132 21.8403 2.97891 22.4414 6.12339 -34.633 3.309 -34.5494 7.42086 TIMING: 43494500 CPU: 21824.8, 0.00839895/step Wall: 21824.8, 0.00839895/step, 15.1776 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43494500 1799.3535 10282.1309 6852.2722 80.2361 -67704.7126 -479.6554 0.0000 0.0000 22038.5964 -27131.7790 311.4385 -49170.3753 -26968.0999 310.1601 273.5371 281.7535 311883.4860 6.1205 5.5192 LDB: ============= START OF LOAD BALANCING ============== 21828.7 LDB: ============== END OF LOAD BALANCING =============== 21828.7 LDB: =============== DONE WITH MIGRATION ================ 21828.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21829 LDB: Largest compute 2942 load 0.038126 is 12.9% of average load 0.295108 LDB: Average compute 0.010180 is 3.4% of average load 0.295108 LDB: TIME 21829 LOAD: AVG 0.295108 MAX 0.323217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21829 LOAD: AVG 0.295108 MAX 0.323217 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21829 LOAD: AVG 0.295108 MAX 0.311093 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21829 LDB: =============== DONE WITH MIGRATION ================ 21829 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43495000 WRITING COORDINATES TO RESTART FILE AT STEP 43495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43495000 213.999 136.21 115.769 136.21 -23.3591 120.182 115.769 120.182 -720.367 GPRESSURE: 43495000 221.23 119.369 175.831 152.611 -26.9797 202.58 92.1341 -70.0475 -796.787 PRESSAVG: 43495000 -67.565 22.9913 -55.743 22.9913 61.513 -3.66743 -55.743 -3.66743 -10.2183 GPRESSAVG: 43495000 -65.9892 23.1491 -55.585 21.6547 62.3224 -3.30589 -58.8501 -4.2085 -10.0504 TIMING: 43495000 CPU: 21829, 0.00851846/step Wall: 21829, 0.00851846/step, 15.3924 hours remaining, 3845.140625 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: 43495000 1882.3791 10427.6366 6869.1308 86.7211 -67557.7297 -688.2383 0.0000 0.0000 22029.3305 -26950.7698 311.3076 -48980.1003 -26778.2575 311.1481 -176.5756 -200.8453 312209.2288 -5.4234 -4.5724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43495000 PRESSURE: 43495500 -306.883 313.637 -201.165 313.637 -197.449 -206.187 -201.165 -206.187 171.296 GPRESSURE: 43495500 -261.693 453.081 -297.213 340.405 -161.81 -149.066 -209.947 -109.627 224.576 PRESSAVG: 43495500 -35.9388 40.5062 -57.8379 40.5062 -17.709 61.3187 -57.8379 61.3187 -0.370724 GPRESSAVG: 43495500 -37.9795 38.4346 -58.3904 39.8884 -18.0192 59.6517 -56.7156 63.9155 0.00056694 TIMING: 43495500 CPU: 21833.2, 0.00833139/step Wall: 21833.2, 0.00833139/step, 15.0532 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43495500 1909.1542 10344.2518 6857.6222 84.1998 -67527.2607 -707.2984 0.0000 0.0000 21590.7361 -27448.5951 305.1096 -49039.3311 -27280.3107 310.5098 -111.0120 -66.3089 313322.6763 -18.0062 -18.6661 PRESSURE: 43496000 3.01006 -142.671 11.816 -142.671 746.826 -1.36667 11.816 -1.36667 68.3935 GPRESSURE: 43496000 99.9701 -226.792 145.739 -196.949 764.971 58.5005 55.9695 -132.984 31.9175 PRESSAVG: 43496000 22.8272 78.6912 3.57914 78.6912 15.2201 -27.1131 3.57914 -27.1131 -25.1518 GPRESSAVG: 43496000 23.6292 78.9875 4.33784 78.2466 16.1474 -27.0223 2.21863 -27.8426 -23.6418 TIMING: 43496000 CPU: 21837.4, 0.00835521/step Wall: 21837.4, 0.00835521/step, 15.0951 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43496000 1862.4692 10250.1506 6845.1733 88.5780 -67777.8418 -500.7103 0.0000 0.0000 21870.7962 -27361.3849 309.0673 -49232.1811 -27197.2926 309.1957 272.7430 298.9529 312214.5147 4.2985 5.3783 LDB: ============= START OF LOAD BALANCING ============== 21842.1 LDB: ============== END OF LOAD BALANCING =============== 21842.1 LDB: =============== DONE WITH MIGRATION ================ 21842.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21842.4 LDB: Largest compute 134 load 0.039980 is 13.5% of average load 0.295530 LDB: Average compute 0.010181 is 3.4% of average load 0.295530 LDB: TIME 21842.4 LOAD: AVG 0.29553 MAX 0.323605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21842.4 LOAD: AVG 0.29553 MAX 0.323605 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21842.5 LOAD: AVG 0.29553 MAX 0.311261 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21842.5 LDB: =============== DONE WITH MIGRATION ================ 21842.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43496500 -575.687 359.811 -169.811 359.811 4.25607 19.5209 -169.811 19.5209 -309.17 GPRESSURE: 43496500 -362.881 444.388 -174.282 249.292 -44.7704 -13.1496 27.1519 112.081 -392.817 PRESSAVG: 43496500 -11.6211 11.5014 6.14009 11.5014 3.55767 -43.6825 6.14009 -43.6825 -3.28553 GPRESSAVG: 43496500 -10.764 11.8592 7.13063 12.6538 6.09541 -43.0824 6.59989 -42.9179 -5.79562 TIMING: 43496500 CPU: 21841.6, 0.00839909/step Wall: 21841.6, 0.00839909/step, 15.1732 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43496500 1867.4258 10326.6600 6806.4087 75.0058 -67736.5977 -521.4624 0.0000 0.0000 21854.6536 -27327.9062 308.8391 -49182.5598 -27162.5292 309.3179 -293.5336 -266.8230 312960.1973 -3.7830 -3.4881 PRESSURE: 43497000 -245.531 -73.1623 64.5306 -73.1623 -444.714 -156.249 64.5306 -156.249 289.862 GPRESSURE: 43497000 -353.514 -208.572 -14.1566 -17.2245 -214.253 -20.698 98.2192 -44.8473 235.639 PRESSAVG: 43497000 49.8943 -3.22234 -64.8783 -3.22234 -72.4983 29.8372 -64.8783 29.8372 49.6744 GPRESSAVG: 43497000 49.7328 -1.09887 -64.4485 -3.59996 -72.8833 30.0234 -65.8895 29.3926 49.8716 TIMING: 43497000 CPU: 21845.7, 0.00839101/step Wall: 21845.7, 0.00839101/step, 15.1574 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43497000 1922.6511 10328.0731 6828.6756 76.2915 -67550.9525 -597.2295 0.0000 0.0000 21813.8891 -27178.6016 308.2631 -48992.4907 -27024.0449 310.6166 -133.4609 -110.7096 312864.2316 9.0235 8.9071 PRESSURE: 43497500 862.855 100.288 -390.061 100.288 211.828 -57.6212 -390.061 -57.6212 1120.06 GPRESSURE: 43497500 846.835 82.2873 -447.402 45.6169 372.753 -7.34225 -261.677 23.8159 1047.58 PRESSAVG: 43497500 73.6968 -20.4345 -18.979 -20.4345 -93.4851 6.27347 -18.979 6.27347 -18.9428 GPRESSAVG: 43497500 71.4751 -20.2963 -21.4553 -21.2246 -93.8578 6.49192 -18.0999 5.79745 -18.2296 TIMING: 43497500 CPU: 21849.9, 0.00835048/step Wall: 21849.9, 0.00835048/step, 15.0831 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43497500 1841.4148 10331.1936 6848.5047 75.6909 -67885.4102 -316.1326 0.0000 0.0000 21940.4796 -27164.2592 310.0520 -49104.7388 -26994.0893 310.5836 731.5810 755.7226 311324.6055 -12.9104 -13.5374 LDB: ============= START OF LOAD BALANCING ============== 21855.5 LDB: ============== END OF LOAD BALANCING =============== 21855.5 LDB: =============== DONE WITH MIGRATION ================ 21855.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21855.9 LDB: Largest compute 132 load 0.042533 is 14.3% of average load 0.297334 LDB: Average compute 0.010207 is 3.4% of average load 0.297334 LDB: TIME 21855.9 LOAD: AVG 0.297334 MAX 0.31889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21855.9 LOAD: AVG 0.297334 MAX 0.31889 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21855.9 LOAD: AVG 0.297334 MAX 0.313412 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21855.9 LDB: =============== DONE WITH MIGRATION ================ 21855.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43498000 -287.829 459.194 -28.6946 459.194 137.485 -290.944 -28.6946 -290.944 180.963 GPRESSURE: 43498000 -310.59 401.837 59.6879 407.678 167.782 -192.237 113.281 -256.074 234.907 PRESSAVG: 43498000 16.9952 1.87619 2.00068 1.87619 -24.473 -5.89596 2.00068 -5.89596 -1.1495 GPRESSAVG: 43498000 18.3849 1.47698 2.08822 4.02914 -23.8988 -5.22485 4.22328 -7.13682 -0.606044 TIMING: 43498000 CPU: 21854.1, 0.00842774/step Wall: 21854.1, 0.00842774/step, 15.2214 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43498000 1837.3273 10399.6256 6849.0213 76.8962 -67684.6935 -609.7533 0.0000 0.0000 21948.0675 -27183.5089 310.1592 -49131.5764 -27006.5057 310.7178 10.2063 30.6994 311869.2420 -2.8758 -2.0400 PRESSURE: 43498500 304.818 -216.553 82.8514 -216.553 -98.271 260.016 82.8514 260.016 -73.8726 GPRESSURE: 43498500 195.918 -154.389 182.249 -302.742 -113.574 375.15 76.7136 146.393 124.417 PRESSAVG: 43498500 30.1841 -13.57 -92.4566 -13.57 -27.0313 -12.4736 -92.4566 -12.4736 1.43923 GPRESSAVG: 43498500 28.8406 -14.7702 -92.0244 -12.3427 -26.4211 -10.6071 -91.1325 -12.8003 1.21404 TIMING: 43498500 CPU: 21858.3, 0.00838854/step Wall: 21858.3, 0.00838853/step, 15.1495 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43498500 1862.4671 10216.6017 6821.2827 82.8800 -67556.6893 -735.2096 0.0000 0.0000 21888.7692 -27419.8982 309.3212 -49308.6674 -27240.7275 310.0061 44.2248 68.9202 311361.3055 1.5307 1.2112 PRESSURE: 43499000 -254.699 -14.1225 140.619 -14.1225 -175.182 251.86 140.619 251.86 -334.669 GPRESSURE: 43499000 -196.429 -135.394 236.675 -135.573 -114.424 124.453 7.48418 384.183 -398.132 PRESSAVG: 43499000 -3.73689 5.59146 54.0194 5.59146 -27.6729 2.55095 54.0194 2.55095 8.04434 GPRESSAVG: 43499000 -3.72452 5.97484 55.3542 6.10848 -27.8638 3.7976 52.8533 3.50147 7.83956 TIMING: 43499000 CPU: 21862.5, 0.00842165/step Wall: 21862.5, 0.00842165/step, 15.2081 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43499000 1881.6374 10287.2009 6834.8120 77.5259 -67795.4483 -587.4340 0.0000 0.0000 21920.3262 -27381.3798 309.7672 -49301.7060 -27211.8062 309.2586 -254.8499 -236.3287 311780.4781 -7.7885 -7.9162 PRESSURE: 43499500 291.773 -199.149 76.1073 -199.149 18.143 -44.5156 76.1073 -44.5156 -148.951 GPRESSURE: 43499500 310.402 -270.431 -41.7483 -292.135 41.8166 -133.984 377.385 -21.74 -113.576 PRESSAVG: 43499500 -18.8731 13.5038 46.268 13.5038 -12.4483 29.3736 46.268 29.3736 -4.68507 GPRESSAVG: 43499500 -18.6384 14.2856 45.1917 11.465 -14.1096 28.2964 47.042 29.1001 -5.13166 TIMING: 43499500 CPU: 21866.7, 0.00840396/step Wall: 21866.7, 0.00840396/step, 15.175 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43499500 1922.9587 10316.6576 6867.4230 93.0088 -68055.7940 -407.4798 0.0000 0.0000 21887.1302 -27376.0956 309.2981 -49263.2257 -27202.4650 310.0454 53.6549 79.5472 312697.0240 -12.0022 -12.6266 LDB: ============= START OF LOAD BALANCING ============== 21869 LDB: ============== END OF LOAD BALANCING =============== 21869 LDB: =============== DONE WITH MIGRATION ================ 21869 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21869.3 LDB: Largest compute 1466 load 0.039731 is 13.4% of average load 0.295714 LDB: Average compute 0.010171 is 3.4% of average load 0.295714 LDB: TIME 21869.3 LOAD: AVG 0.295714 MAX 0.324693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21869.3 LOAD: AVG 0.295714 MAX 0.324693 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21869.3 LOAD: AVG 0.295714 MAX 0.311912 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21869.3 LDB: =============== DONE WITH MIGRATION ================ 21869.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500000 WRITING COORDINATES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43500000 -257.261 302.268 -257.197 302.268 -760.151 23.4732 -257.197 23.4732 -261.016 GPRESSURE: 43500000 -140.557 237.609 -215.32 296.787 -803.937 -24.1839 -154.489 177.823 -282.902 PRESSAVG: 43500000 100.596 52.661 -40.1811 52.661 -115.478 17.2453 -40.1811 17.2453 -41.6995 GPRESSAVG: 43500000 100.922 53.6667 -39.5857 53.3954 -115.216 16.2823 -39.3627 16.683 -42.1208 TIMING: 43500000 CPU: 21871, 0.00847025/step Wall: 21871, 0.00847025/step, 15.2935 hours remaining, 3845.140625 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: 43500000 1893.9164 10277.7963 6846.2280 79.4172 -67907.4295 -688.2784 0.0000 0.0000 21931.2435 -27567.1064 309.9215 -49498.3499 -27388.2442 308.1359 -426.1424 -409.1320 311436.2664 -18.8605 -18.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500000 PRESSURE: 43500500 105.065 62.6758 -23.984 62.6758 -28.0075 135.532 -23.984 135.532 -356.887 GPRESSURE: 43500500 250.52 242.762 -137.064 81.6364 -10.2166 78.5111 117.873 -11.2182 -439.756 PRESSAVG: 43500500 28.5204 -33.6407 -38.8663 -33.6407 -78.326 27.2458 -38.8663 27.2458 -3.25817 GPRESSAVG: 43500500 27.7595 -34.1338 -38.5827 -31.1842 -79.0223 28.0251 -38.8542 25.8162 -2.67086 TIMING: 43500500 CPU: 21875.2, 0.00846446/step Wall: 21875.2, 0.00846446/step, 15.2819 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43500500 1822.5589 10281.0695 6778.9850 82.4910 -67919.9312 -452.0966 0.0000 0.0000 21627.5669 -27779.3566 305.6301 -49406.9235 -27602.8863 307.3607 -93.2765 -66.4839 311333.9355 -17.6879 -17.9779 PRESSURE: 43501000 174.4 314.835 -109.04 314.835 -349.034 247.869 -109.04 247.869 -130.875 GPRESSURE: 43501000 127.754 207.098 -195.988 235.846 -268.918 219.621 -56.718 207.526 -59.2491 PRESSAVG: 43501000 50.2173 87.5359 14.6889 87.5359 -80.2813 32.7591 14.6889 32.7591 8.02118 GPRESSAVG: 43501000 50.2885 85.3796 15.3416 87.8159 -79.2744 32.8416 14.8551 32.7542 6.94257 TIMING: 43501000 CPU: 21879.5, 0.00856131/step Wall: 21879.5, 0.00856131/step, 15.4555 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43501000 1875.8489 10287.2430 6742.8357 75.0763 -67998.8790 -575.6432 0.0000 0.0000 21826.3444 -27767.1739 308.4391 -49593.5183 -27596.7086 307.6664 -101.8362 -66.8044 309712.8423 -7.3476 -7.3478 LDB: ============= START OF LOAD BALANCING ============== 21882.6 LDB: ============== END OF LOAD BALANCING =============== 21882.6 LDB: =============== DONE WITH MIGRATION ================ 21882.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21882.9 LDB: Largest compute 127 load 0.039445 is 13.3% of average load 0.297600 LDB: Average compute 0.010237 is 3.4% of average load 0.297600 LDB: TIME 21882.9 LOAD: AVG 0.2976 MAX 0.327584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21882.9 LOAD: AVG 0.2976 MAX 0.327584 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21882.9 LOAD: AVG 0.2976 MAX 0.31338 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21882.9 LDB: =============== DONE WITH MIGRATION ================ 21882.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43501500 306.606 -307.655 -225.638 -307.655 215.627 558.837 -225.638 558.837 -106.781 GPRESSURE: 43501500 253.6 -453.637 -203.009 -361.356 154.869 404.174 -276.728 700.249 91.9529 PRESSAVG: 43501500 -0.107568 3.47839 -35.731 3.47839 -7.22966 49.6027 -35.731 49.6027 13.8955 GPRESSAVG: 43501500 1.27081 4.23511 -35.1887 3.91185 -7.22846 51.2858 -33.4966 50.7838 13.3448 TIMING: 43501500 CPU: 21883.7, 0.00844605/step Wall: 21883.7, 0.00844605/step, 15.2463 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43501500 1872.9860 10328.9438 6807.5833 85.8434 -67784.1902 -684.3936 0.0000 0.0000 21950.7197 -27422.5077 310.1967 -49373.2274 -27241.5556 308.0439 138.4843 166.8073 311606.5721 2.1861 2.4624 PRESSURE: 43502000 -651.672 29.185 121.027 29.185 -84.7829 -55.4757 121.027 -55.4757 185.162 GPRESSURE: 43502000 -476.605 -34.332 24.5598 139.476 -129.877 -131.43 152.921 -135.202 197.437 PRESSAVG: 43502000 23.9152 -52.3698 4.28554 -52.3698 33.5622 33.8181 4.28554 33.8181 0.977424 GPRESSAVG: 43502000 24.0666 -49.104 3.05907 -53.7636 32.2987 32.0629 4.29682 34.471 1.07744 TIMING: 43502000 CPU: 21887.9, 0.00833453/step Wall: 21887.9, 0.00833453/step, 15.0438 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43502000 1880.6030 10357.6283 6895.2762 92.6897 -67632.2614 -763.6227 0.0000 0.0000 21848.3813 -27321.3055 308.7505 -49169.6868 -27149.1205 310.1922 -183.7643 -136.3480 311644.2079 19.4850 19.1476 PRESSURE: 43502500 53.5707 -156.776 307.913 -156.776 89.0921 312.829 307.913 312.829 49.9549 GPRESSURE: 43502500 95.485 -9.0503 352.671 17.5013 186.963 234.704 257.576 257.158 -5.0285 PRESSAVG: 43502500 32.2495 11.2388 29.5859 11.2388 11.8546 27.0066 29.5859 27.0066 -6.55894 GPRESSAVG: 43502500 33.2778 8.93701 28.7522 11.6065 10.6983 27.9907 28.0603 27.4374 -6.1991 TIMING: 43502500 CPU: 21892.1, 0.00836787/step Wall: 21892.1, 0.00836787/step, 15.1028 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43502500 1910.5635 10330.8561 6821.4522 81.1804 -67934.4728 -486.0782 0.0000 0.0000 21866.0009 -27410.4980 308.9995 -49276.4989 -27242.8517 309.8491 64.2059 92.4732 311684.6264 12.5151 12.5923 LDB: ============= START OF LOAD BALANCING ============== 21896 LDB: ============== END OF LOAD BALANCING =============== 21896 LDB: =============== DONE WITH MIGRATION ================ 21896 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21896.3 LDB: Largest compute 2942 load 0.042770 is 14.4% of average load 0.297218 LDB: Average compute 0.010212 is 3.4% of average load 0.297218 LDB: TIME 21896.3 LOAD: AVG 0.297218 MAX 0.321157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21896.3 LOAD: AVG 0.297218 MAX 0.321157 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21896.3 LOAD: AVG 0.297218 MAX 0.312496 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21896.3 LDB: =============== DONE WITH MIGRATION ================ 21896.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43503000 -195.364 328.589 -195.893 328.589 60.9284 217.594 -195.893 217.594 53.0313 GPRESSURE: 43503000 -118.545 329.51 -85.9123 172.619 39.6652 144.323 -4.22119 317.189 41.5268 PRESSAVG: 43503000 43.3679 31.4087 -19.8797 31.4087 3.36306 35.9088 -19.8797 35.9088 1.5551 GPRESSAVG: 43503000 44.0252 31.8432 -17.0858 30.647 5.13755 35.0789 -19.5656 37.4517 3.76645 TIMING: 43503000 CPU: 21896.3, 0.0084119/step Wall: 21896.3, 0.0084119/step, 15.1811 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43503000 1868.3532 10365.2367 6844.1971 95.8498 -68269.4020 -569.7313 0.0000 0.0000 22243.1061 -27422.3905 314.3286 -49665.4966 -27247.7572 310.7260 -27.1348 -12.4512 310034.0648 16.0954 17.6431 PRESSURE: 43503500 -693.426 44.7142 408.24 44.7142 -284.098 249.414 408.24 249.414 -662.806 GPRESSURE: 43503500 -558.685 242.678 416.269 122.885 -464.336 -70.5859 114.101 390.374 -572.431 PRESSAVG: 43503500 -66.6605 25.4015 8.52368 25.4015 45.9145 19.2194 8.52368 19.2194 21.2002 GPRESSAVG: 43503500 -65.9911 25.1754 6.80387 25.2417 47.2703 15.4103 7.95051 20.5316 20.5242 TIMING: 43503500 CPU: 21900.5, 0.00841527/step Wall: 21900.5, 0.00841527/step, 15.1861 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43503500 1949.4809 10356.1472 6761.0487 86.8991 -67680.6779 -645.0169 0.0000 0.0000 22018.6744 -27153.4445 311.1570 -49172.1189 -26978.7807 310.0763 -546.7767 -531.8171 312487.5917 0.1514 0.6011 PRESSURE: 43504000 -13.4036 -89.4052 -23.8954 -89.4052 22.2293 -180.84 -23.8954 -180.84 -230.126 GPRESSURE: 43504000 125.335 -7.26558 151.433 -277.033 -89.3819 -70.4395 -191.561 -247.488 -186.065 PRESSAVG: 43504000 -11.6528 21.0842 23.5806 21.0842 -10.4913 48.3739 23.5806 48.3739 -1.38526 GPRESSAVG: 43504000 -13.1212 22.822 23.0715 19.6057 -11.419 49.814 21.5062 45.9133 -0.776128 TIMING: 43504000 CPU: 21904.7, 0.00835749/step Wall: 21904.7, 0.00835749/step, 15.0806 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43504000 1923.6306 10375.7885 6814.5604 79.4123 -67830.0460 -497.4025 0.0000 0.0000 21933.1018 -27200.9549 309.9477 -49134.0567 -27022.0679 311.1212 -73.7668 -50.0373 313718.5532 -7.8431 -8.4388 LDB: ============= START OF LOAD BALANCING ============== 21909.4 LDB: ============== END OF LOAD BALANCING =============== 21909.4 LDB: =============== DONE WITH MIGRATION ================ 21909.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21909.8 LDB: Largest compute 127 load 0.040551 is 13.7% of average load 0.296632 LDB: Average compute 0.010183 is 3.4% of average load 0.296632 LDB: TIME 21909.8 LOAD: AVG 0.296632 MAX 0.318518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21909.8 LOAD: AVG 0.296632 MAX 0.318518 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21909.8 LOAD: AVG 0.296632 MAX 0.312521 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21909.8 LDB: =============== DONE WITH MIGRATION ================ 21909.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43504500 413.425 508.441 -206.769 508.441 61.0064 164.297 -206.769 164.297 85.0826 GPRESSURE: 43504500 321.947 555.33 8.59525 480.89 87.6424 190.578 90.5936 -3.56545 198.352 PRESSAVG: 43504500 26.846 77.9917 0.364189 77.9917 -55.8487 10.2485 0.36419 10.2485 -14.5778 GPRESSAVG: 43504500 26.6942 76.8624 -0.214836 81.7597 -55.1085 10.3508 3.41319 9.87543 -14.9061 TIMING: 43504500 CPU: 21908.9, 0.00843966/step Wall: 21908.9, 0.00843966/step, 15.2277 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43504500 1847.7196 10370.7006 6818.2895 77.6074 -67852.9182 -466.8273 0.0000 0.0000 22024.2069 -27181.2215 311.2352 -49205.4284 -27004.0785 310.4477 186.5047 202.6472 311451.9731 -14.5268 -14.4401 WRITING COORDINATES TO DCD FILE AT STEP 43505000 WRITING COORDINATES TO RESTART FILE AT STEP 43505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43505000 -389.968 138.147 -272.762 138.147 -74.4662 374.901 -272.762 374.901 930.482 GPRESSURE: 43505000 -281.583 13.7371 -245.104 234.297 -10.0418 284.989 9.27429 158.997 772.142 PRESSAVG: 43505000 5.07894 45.264 -15.5266 45.264 18.4558 27.686 -15.5266 27.686 6.05604 GPRESSAVG: 43505000 3.96066 44.0273 -15.6705 42.6309 19.2455 26.5067 -15.3775 29.0191 4.74099 TIMING: 43505000 CPU: 21913.1, 0.00839189/step Wall: 21913.1, 0.00839189/step, 15.1404 hours remaining, 3845.140625 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: 43505000 1841.4204 10389.0763 6839.7571 78.1533 -67639.8297 -649.1251 0.0000 0.0000 21827.7007 -27312.8471 308.4583 -49140.5477 -27145.6738 311.2165 155.3494 160.1723 311526.5994 9.8636 9.3157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43505000 PRESSURE: 43505500 582.259 -150.13 -85.924 -150.13 16.0683 -550.871 -85.924 -550.871 149.691 GPRESSURE: 43505500 493.492 -236.672 -149.992 -227.419 205.244 -762.168 -44.5176 -339.252 57.8179 PRESSAVG: 43505500 42.7537 72.1666 -31.31 72.1666 -32.0224 -15.8416 -31.31 -15.8416 16.4294 GPRESSAVG: 43505500 43.1715 72.2271 -32.1105 71.6883 -33.7002 -15.0592 -31.3176 -16.2085 14.4331 TIMING: 43505500 CPU: 21917.3, 0.0084535/step Wall: 21917.3, 0.0084535/step, 15.2503 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43505500 1865.9526 10235.9025 6779.4039 83.6715 -67778.5228 -598.0450 0.0000 0.0000 22020.8316 -27390.8057 311.1875 -49411.6373 -27210.5345 309.9696 249.3394 252.1846 311718.7560 9.0536 7.9681 LDB: ============= START OF LOAD BALANCING ============== 21922.9 LDB: ============== END OF LOAD BALANCING =============== 21922.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21922.9 LDB: ============= START OF LOAD BALANCING ============== 21923.2 LDB: Largest compute 127 load 0.044642 is 15.1% of average load 0.296217 LDB: Average compute 0.010190 is 3.4% of average load 0.296217 LDB: TIME 21923.2 LOAD: AVG 0.296217 MAX 0.328547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21923.2 LOAD: AVG 0.296217 MAX 0.328547 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21923.2 LOAD: AVG 0.296217 MAX 0.312202 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21923.2 LDB: =============== DONE WITH MIGRATION ================ 21923.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43506000 153.358 298.883 -427.301 298.883 -678.289 -539.045 -427.301 -539.045 -828.863 GPRESSURE: 43506000 189.691 317.973 -248.265 162.64 -726.141 -599.248 -479.724 -235.424 -741.101 PRESSAVG: 43506000 -23.5068 -18.2451 3.29374 -18.2451 0.706205 -47.4347 3.29374 -47.4347 -0.201468 GPRESSAVG: 43506000 -24.7848 -19.3279 3.60947 -18.6168 0.379551 -45.9703 5.68881 -48.6583 -1.21767 TIMING: 43506000 CPU: 21921.5, 0.00843372/step Wall: 21921.5, 0.00843372/step, 15.2135 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43506000 1912.8351 10431.9316 6797.9110 87.2474 -67885.9035 -592.1535 0.0000 0.0000 21926.8893 -27321.2426 309.8599 -49248.1319 -27148.1977 311.2332 -451.2648 -425.8507 311072.3014 -7.6673 -8.5410 PRESSURE: 43506500 -475.339 391.173 272.465 391.173 109.8 120.675 272.465 120.675 101.61 GPRESSURE: 43506500 -439.092 192.552 213.848 342.351 167.039 284.924 242.18 -58.1708 123.404 PRESSAVG: 43506500 5.48857 -2.3028 -34.8305 -2.3028 1.63627 7.69536 -34.8305 7.69536 7.48151 GPRESSAVG: 43506500 7.19932 -4.33577 -34.2306 1.11628 -0.177639 8.46972 -36.3378 6.83527 7.85284 TIMING: 43506500 CPU: 21925.7, 0.00839713/step Wall: 21925.7, 0.00839713/step, 15.1463 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43506500 1920.3119 10369.0504 6824.3789 83.3467 -67928.5596 -633.4084 0.0000 0.0000 22029.2304 -27335.6498 311.3062 -49364.8802 -27159.4377 311.3049 -87.9765 -49.5496 311371.9009 4.8688 4.9582 PRESSURE: 43507000 -1145.69 181.716 55.2034 181.716 115.003 80.3865 55.2034 80.3865 273.978 GPRESSURE: 43507000 -865.773 194.173 -25.5574 163.006 -8.71217 121.368 -169.848 -161.809 232.881 PRESSAVG: 43507000 -49.4507 28.2272 -3.16644 28.2272 -6.6233 18.4618 -3.16644 18.4618 7.79737 GPRESSAVG: 43507000 -49.3149 30.9306 0.205429 23.5221 -7.46769 17.3233 -5.24003 19.4303 8.14896 TIMING: 43507000 CPU: 21929.9, 0.00841872/step Wall: 21929.9, 0.00841872/step, 15.1841 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43507000 1910.9897 10421.5570 6870.8544 81.0951 -67925.2150 -530.0080 0.0000 0.0000 22008.7253 -27162.0014 311.0164 -49170.7267 -26985.6584 311.6193 -252.2360 -213.8680 311259.2922 -16.0922 -16.2112 PRESSURE: 43507500 564.337 83.7487 168.263 83.7487 414.216 -139.566 168.263 -139.566 294.879 GPRESSURE: 43507500 677.819 96.5379 -73.3136 158.928 335.792 -14.1569 71.035 -168.868 287.781 PRESSAVG: 43507500 -7.54338 44.5057 67.67 44.5057 50.4243 26.4062 67.67 26.4062 13.899 GPRESSAVG: 43507500 -8.87155 43.7771 68.62 45.8609 52.7217 26.0878 68.8578 25.5851 13.8067 TIMING: 43507500 CPU: 21934.1, 0.00839427/step Wall: 21934.1, 0.00839427/step, 15.1388 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43507500 1903.5791 10399.5044 6852.2606 72.8829 -67881.8781 -649.1761 0.0000 0.0000 21834.8115 -27468.0156 308.5587 -49302.8272 -27302.3653 310.6367 424.4775 433.7973 309626.3897 18.9266 19.2189 LDB: ============= START OF LOAD BALANCING ============== 21936.4 LDB: ============== END OF LOAD BALANCING =============== 21936.4 LDB: =============== DONE WITH MIGRATION ================ 21936.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21936.7 LDB: Largest compute 144 load 0.038090 is 12.8% of average load 0.298410 LDB: Average compute 0.010243 is 3.4% of average load 0.298410 LDB: TIME 21936.7 LOAD: AVG 0.29841 MAX 0.325931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21936.7 LOAD: AVG 0.29841 MAX 0.325931 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21936.7 LOAD: AVG 0.29841 MAX 0.314577 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21936.7 LDB: =============== DONE WITH MIGRATION ================ 21936.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43508000 247.299 274.253 -619.806 274.253 665.398 125.623 -619.806 125.623 265.862 GPRESSURE: 43508000 104.516 160.272 -419.397 23.0656 783.287 98.756 -488.114 -95.1867 341.693 PRESSAVG: 43508000 47.0131 0.609398 -63.1766 0.609398 -57.0046 -67.7774 -63.1766 -67.7774 15.7554 GPRESSAVG: 43508000 45.1391 0.069949 -63.2131 0.75689 -56.7925 -68.4793 -61.1974 -67.5504 14.9543 TIMING: 43508000 CPU: 21938.3, 0.00840942/step Wall: 21938.3, 0.00840942/step, 15.165 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43508000 1845.3719 10341.8685 6800.1989 81.6913 -67966.2744 -640.6557 0.0000 0.0000 22123.0232 -27414.7762 312.6316 -49537.7993 -27235.1589 311.0919 392.8529 409.8318 308935.6545 1.9213 1.1003 PRESSURE: 43508500 -119.482 371.526 298.098 371.526 -50.0096 -8.59941 298.098 -8.59941 -153.902 GPRESSURE: 43508500 -52.5775 267.111 169.225 234.621 -86.8611 -10.657 360.563 -172.809 -149.677 PRESSAVG: 43508500 57.7807 -20.9903 -28.8348 -20.9903 -38.5931 -71.3077 -28.8348 -71.3077 6.78245 GPRESSAVG: 43508500 60.4787 -18.5927 -30.2088 -19.9449 -38.8187 -67.8993 -28.9832 -72.2555 8.1069 TIMING: 43508500 CPU: 21942.5, 0.00840253/step Wall: 21942.5, 0.00840253/step, 15.1514 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43508500 1888.6646 10331.6128 6834.9695 82.9544 -67728.4373 -749.2808 0.0000 0.0000 21958.9446 -27380.5723 310.3129 -49339.5168 -27198.9828 310.6255 -107.7979 -96.3721 311425.3809 8.6567 9.9223 PRESSURE: 43509000 -73.2937 83.4828 11.7237 83.4828 -339.416 -459.068 11.7237 -459.068 341.562 GPRESSURE: 43509000 -71.2067 48.3197 60.8687 40.5602 -269.928 -206.148 -119.432 -562.824 283.519 PRESSAVG: 43509000 -21.8269 -12.2238 42.1476 -12.2238 -59.2927 -12.8647 42.1476 -12.8647 -14.335 GPRESSAVG: 43509000 -22.9314 -12.2702 43.9853 -11.0154 -60.3824 -12.5502 40.9517 -11.0037 -14.5786 TIMING: 43509000 CPU: 21946.7, 0.00839474/step Wall: 21946.7, 0.00839474/step, 15.1362 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43509000 1911.3202 10366.3249 6797.6151 75.8205 -67944.7004 -615.9952 0.0000 0.0000 21783.2450 -27626.3699 307.8300 -49409.6149 -27457.3276 310.0925 -23.7159 -19.2055 311052.1949 -31.8182 -32.6308 LDB: ============= START OF LOAD BALANCING ============== 21949.8 LDB: ============== END OF LOAD BALANCING =============== 21949.8 LDB: =============== DONE WITH MIGRATION ================ 21949.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21950.1 LDB: Largest compute 2936 load 0.042470 is 14.2% of average load 0.298048 LDB: Average compute 0.010227 is 3.4% of average load 0.298048 LDB: TIME 21950.1 LOAD: AVG 0.298048 MAX 0.319915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21950.1 LOAD: AVG 0.298048 MAX 0.319915 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21950.1 LOAD: AVG 0.298048 MAX 0.314276 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21950.2 LDB: =============== DONE WITH MIGRATION ================ 21950.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43509500 256.612 -14.5582 115.87 -14.5582 -220.081 -7.43172 115.87 -7.43172 -448.874 GPRESSURE: 43509500 230.172 82.6083 196.455 12.4874 -159.899 -138.483 147.761 100.646 -393.574 PRESSAVG: 43509500 57.4482 -35.6946 28.9537 -35.6946 20.6937 -31.3106 28.9537 -31.3106 -14.5712 GPRESSAVG: 43509500 57.4366 -37.2989 27.5484 -35.7802 20.2344 -32.4193 28.9371 -31.1033 -13.5682 TIMING: 43509500 CPU: 21950.9, 0.00842601/step Wall: 21950.9, 0.00842601/step, 15.1914 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43509500 1883.6111 10383.8976 6803.6528 78.7318 -68146.1016 -531.7782 0.0000 0.0000 21968.8886 -27559.0979 310.4535 -49527.9866 -27388.9142 308.9142 -137.4474 -107.7668 310687.3063 21.1902 21.3676 WRITING COORDINATES TO DCD FILE AT STEP 43510000 WRITING COORDINATES TO RESTART FILE AT STEP 43510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43510000 -217.629 -133.587 -145.558 -133.587 232.018 -217.832 -145.558 -217.832 327.23 GPRESSURE: 43510000 5.70484 -76.7372 -134.093 77.5396 209.825 -241.072 -298.468 -178.075 196.68 PRESSAVG: 43510000 22.0949 -11.0855 12.1256 -11.0855 -12.7232 -14.5214 12.1256 -14.5214 6.36611 GPRESSAVG: 43510000 20.8857 -11.2927 12.5527 -11.5562 -10.4043 -14.6063 12.8707 -13.5229 5.88364 TIMING: 43510000 CPU: 21955.1, 0.00839902/step Wall: 21955.1, 0.00839902/step, 15.1416 hours remaining, 3845.140625 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: 43510000 1845.1144 10386.5169 6786.9987 82.5179 -67884.5310 -555.3001 0.0000 0.0000 21878.1455 -27460.5377 309.1711 -49338.6832 -27275.0645 309.6973 113.8728 137.4033 310675.5182 5.2459 5.4550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43510000 PRESSURE: 43510500 309.455 -340.559 -107.106 -340.559 495.83 -7.42714 -107.106 -7.42714 740.415 GPRESSURE: 43510500 390.628 -270.071 -131.063 -205.322 446.008 9.18468 -219.466 -48.0558 732.679 PRESSAVG: 43510500 2.48281 -21.5426 45.051 -21.5426 -51.8224 -14.9539 45.051 -14.9539 -24.1445 GPRESSAVG: 43510500 3.01146 -18.595 45.0268 -24.0477 -49.8003 -14.7972 46.8285 -16.7747 -22.7273 TIMING: 43510500 CPU: 21959.4, 0.00843016/step Wall: 21959.4, 0.00843016/step, 15.1965 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43510500 1849.9226 10331.7611 6867.1421 75.3317 -67799.0675 -599.7989 0.0000 0.0000 21881.7969 -27392.9121 309.2227 -49274.7090 -27223.7934 309.4919 515.2331 523.1051 310703.8654 -24.4947 -23.1720 LDB: ============= START OF LOAD BALANCING ============== 21963.3 LDB: ============== END OF LOAD BALANCING =============== 21963.3 LDB: =============== DONE WITH MIGRATION ================ 21963.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21963.6 LDB: Largest compute 127 load 0.042003 is 14.1% of average load 0.296936 LDB: Average compute 0.010211 is 3.4% of average load 0.296936 LDB: TIME 21963.6 LOAD: AVG 0.296936 MAX 0.318356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21963.6 LOAD: AVG 0.296936 MAX 0.318356 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21963.6 LOAD: AVG 0.296936 MAX 0.313067 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21963.6 LDB: =============== DONE WITH MIGRATION ================ 21963.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43511000 -18.7165 -80.1107 405.132 -80.1107 -161.221 -7.57486 405.132 -7.57486 -436.962 GPRESSURE: 43511000 99.9623 -322.629 386.471 -77.2891 -235.197 8.68441 317.427 -24.9755 -454.537 PRESSAVG: 43511000 81.4468 -27.9311 -28.7889 -27.9311 -104.071 8.69565 -28.7889 8.69565 -13.922 GPRESSAVG: 43511000 81.245 -32.6041 -28.2504 -27.4431 -104.337 8.69768 -30.334 8.93537 -13.7896 TIMING: 43511000 CPU: 21963.6, 0.0084442/step Wall: 21963.6, 0.0084442/step, 15.2207 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43511000 1874.7263 10416.1347 6815.7645 89.0907 -67926.8868 -574.2411 0.0000 0.0000 22021.8749 -27283.5367 311.2022 -49305.4116 -27101.5765 310.0889 -205.6331 -196.5907 310753.2835 -12.1820 -12.2937 PRESSURE: 43511500 648.653 -243.275 -409.558 -243.275 43.3887 245.3 -409.558 245.3 -359.005 GPRESSURE: 43511500 511.536 -185.192 -490.634 -268.701 75.1411 274.504 -408.806 299.319 -202.887 PRESSAVG: 43511500 28.6163 -74.8876 -56.7774 -74.8876 -30.2328 -27.675 -56.7774 -27.675 5.76747 GPRESSAVG: 43511500 28.7983 -74.0322 -57.6275 -75.3783 -31.1943 -27.9268 -55.9627 -26.1006 4.65037 TIMING: 43511500 CPU: 21967.8, 0.00842914/step Wall: 21967.8, 0.00842914/step, 15.1924 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43511500 1827.2865 10441.9052 6811.3802 92.6195 -68038.4685 -628.1649 0.0000 0.0000 21916.0671 -27577.3748 309.7070 -49493.4419 -27406.6918 310.3659 111.0122 127.9301 309679.5246 1.3836 0.7515 PRESSURE: 43512000 324.824 57.4543 59.2286 57.4543 52.149 24.1512 59.2286 24.1512 -326.216 GPRESSURE: 43512000 223.542 61.5279 -54.8257 213.924 139.382 11.1651 -72.3929 -112.754 -259.228 PRESSAVG: 43512000 70.0945 19.9517 -78.8789 19.9517 -44.9995 -31.0546 -78.8789 -31.0546 10.9117 GPRESSAVG: 43512000 70.4029 20.5078 -77.9266 20.873 -44.923 -32.0742 -80.6659 -30.0947 11.1803 TIMING: 43512000 CPU: 21972, 0.00845865/step Wall: 21972, 0.00845865/step, 15.2444 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43512000 1828.0268 10439.8241 6863.1219 94.4289 -67968.6376 -693.4917 0.0000 0.0000 21796.7529 -27639.9747 308.0209 -49436.7276 -27462.1373 309.0947 16.9190 34.5656 309996.0316 12.0022 12.2201 LDB: ============= START OF LOAD BALANCING ============== 21976.8 LDB: ============== END OF LOAD BALANCING =============== 21976.8 LDB: =============== DONE WITH MIGRATION ================ 21976.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21977.1 LDB: Largest compute 137 load 0.037953 is 12.7% of average load 0.298167 LDB: Average compute 0.010248 is 3.4% of average load 0.298167 LDB: TIME 21977.1 LOAD: AVG 0.298167 MAX 0.322479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21977.1 LOAD: AVG 0.298167 MAX 0.322479 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21977.1 LOAD: AVG 0.298167 MAX 0.314508 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21977.1 LDB: =============== DONE WITH MIGRATION ================ 21977.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43512500 -578.756 99.4503 258.275 99.4503 70.0558 -292.826 258.275 -292.826 3.17623 GPRESSURE: 43512500 -574.275 92.8215 189.197 11.6603 234.41 -281.982 284.986 -232.48 -117.805 PRESSAVG: 43512500 44.7124 32.8431 -36.5386 32.8431 -51.1846 -37.5377 -36.5386 -37.5377 7.17443 GPRESSAVG: 43512500 44.9309 32.6753 -37.2169 32.1172 -50.509 -38.561 -34.8239 -38.8015 8.07365 TIMING: 43512500 CPU: 21976.3, 0.00848932/step Wall: 21976.3, 0.00848932/step, 15.2985 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43512500 1809.1878 10402.1664 6849.2191 82.9810 -67811.2972 -652.8078 0.0000 0.0000 21827.6495 -27492.9012 308.4575 -49320.5507 -27321.3924 308.1334 -168.5080 -152.5564 311325.5530 0.2341 0.8319 PRESSURE: 43513000 33.1573 -87.6837 46.7402 -87.6837 329.203 102.587 46.7402 102.587 396.519 GPRESSURE: 43513000 38.1776 -186.295 19.8075 -286.76 410.132 -10.8634 197.783 124.047 390.85 PRESSAVG: 43513000 52.6782 41.278 21.6963 41.278 -72.2812 -56.3955 21.6963 -56.3955 -9.5805 GPRESSAVG: 43513000 52.7411 42.464 23.5647 40.4387 -70.5491 -55.217 22.9928 -56.7167 -10.9882 TIMING: 43513000 CPU: 21980.5, 0.0084584/step Wall: 21980.5, 0.0084584/step, 15.2416 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43513000 1861.6065 10545.2939 6822.8960 75.4277 -67860.2211 -600.2154 0.0000 0.0000 21992.5976 -27162.6148 310.7885 -49155.2124 -26997.5552 310.8355 252.9597 279.7199 309514.1539 -9.7278 -9.5987 PRESSURE: 43513500 -452.97 175.3 7.0846 175.3 -755.003 60.0116 7.0846 60.0116 -444.332 GPRESSURE: 43513500 -458.81 183.837 -14.3258 70.4294 -625.727 105.854 96.1249 22.9714 -475.636 PRESSAVG: 43513500 48.5034 -50.9617 4.96932 -50.9617 -54.0031 -91.3825 4.96932 -91.3825 -1.17943 GPRESSAVG: 43513500 50.3727 -49.412 6.62948 -51.8706 -54.0011 -93.7862 4.1143 -93.5383 -1.68295 TIMING: 43513500 CPU: 21984.7, 0.00844813/step Wall: 21984.7, 0.00844813/step, 15.2219 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43513500 1925.7242 10353.2242 6813.7871 88.6327 -67534.1482 -834.0122 0.0000 0.0000 22080.4554 -27106.3369 312.0301 -49186.7923 -26928.4066 311.1471 -550.7685 -520.0581 310907.1034 -2.2264 -1.7705 LDB: ============= START OF LOAD BALANCING ============== 21990.3 LDB: ============== END OF LOAD BALANCING =============== 21990.3 LDB: =============== DONE WITH MIGRATION ================ 21990.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21990.7 LDB: Largest compute 2954 load 0.041196 is 13.9% of average load 0.296166 LDB: Average compute 0.010212 is 3.4% of average load 0.296166 LDB: TIME 21990.7 LOAD: AVG 0.296166 MAX 0.322322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 21990.7 LOAD: AVG 0.296166 MAX 0.322322 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 21990.7 LOAD: AVG 0.296166 MAX 0.312272 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 21990.7 LDB: =============== DONE WITH MIGRATION ================ 21990.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43514000 -276.397 -122.411 213.079 -122.411 -296.662 -407.729 213.079 -407.729 -286.951 GPRESSURE: 43514000 -409.893 -129.252 244.846 30.1427 -206.37 -345.257 121.13 -480.589 -226.39 PRESSAVG: 43514000 86.3906 38.3474 -8.21349 38.3474 -63.7632 -26.5101 -8.21349 -26.5101 6.04443 GPRESSAVG: 43514000 86.1886 36.4013 -7.43332 39.3943 -62.4887 -24.3833 -8.83576 -25.2114 4.44168 TIMING: 43514000 CPU: 21989, 0.00847623/step Wall: 21989, 0.00847623/step, 15.2713 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43514000 1841.3779 10450.7616 6820.5521 75.0137 -67592.4318 -829.4445 0.0000 0.0000 21942.3884 -27291.7825 310.0790 -49234.1710 -27113.9424 310.6544 -286.6702 -280.8842 311846.3016 9.5573 9.3805 PRESSURE: 43514500 162.863 -159.677 198.181 -159.677 83.4106 224.798 198.181 224.798 -762.739 GPRESSURE: 43514500 94.9713 -267.66 57.5555 -226.136 8.51152 117.024 379.981 353.077 -559.638 PRESSAVG: 43514500 65.49 24.1793 -27.7569 24.1793 3.65214 -38.641 -27.7569 -38.641 -11.3138 GPRESSAVG: 43514500 65.7144 24.3192 -28.7259 25.6959 2.77229 -38.1705 -27.0011 -39.2179 -12.8847 TIMING: 43514500 CPU: 21993.2, 0.00844382/step Wall: 21993.2, 0.00844382/step, 15.2118 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43514500 1885.5877 10493.3116 6871.6079 77.3269 -67666.1900 -847.9067 0.0000 0.0000 22053.4951 -27132.7675 311.6491 -49186.2626 -26956.7789 310.6497 -172.1553 -152.0518 309068.3444 19.2761 18.5340 WRITING COORDINATES TO DCD FILE AT STEP 43515000 WRITING COORDINATES TO RESTART FILE AT STEP 43515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43515000 -127.745 42.6693 456.53 42.6693 -143.226 55.1444 456.53 55.1444 -176.808 GPRESSURE: 43515000 -106.207 -13.9725 270.724 168.18 -161.713 27.1208 428.91 183.81 -76.5687 PRESSAVG: 43515000 -5.8733 -10.9462 6.08383 -10.9462 -12.494 -25.7986 6.08383 -25.7986 -17.5662 GPRESSAVG: 43515000 -4.70685 -8.2951 8.5137 -9.77382 -12.1423 -27.7745 6.67131 -25.1777 -17.1218 TIMING: 43515000 CPU: 21997.4, 0.00844231/step Wall: 21997.4, 0.00844231/step, 15.2079 hours remaining, 3845.140625 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: 43515000 1848.8641 10368.3530 6811.9189 75.9683 -67720.6056 -612.1485 0.0000 0.0000 21851.4092 -27376.2407 308.7933 -49227.6500 -27198.5834 310.4877 -149.2600 -114.8296 310660.1935 -11.9779 -11.3237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43515000 PRESSURE: 43515500 113.302 77.206 157.413 77.206 -94.9977 160.668 157.413 160.668 -412.886 GPRESSURE: 43515500 152.079 -18.4814 215.135 93.3256 -162.234 115.175 -122.569 -15.6706 -403.825 PRESSAVG: 43515500 -56.3238 0.22204 11.8585 0.22204 42.7223 10.478 11.8585 10.478 -19.5167 GPRESSAVG: 43515500 -58.4095 -1.07074 11.2842 -0.445634 42.5277 7.95059 15.3666 11.1615 -18.8217 TIMING: 43515500 CPU: 22001.6, 0.00842212/step Wall: 22001.6, 0.00842212/step, 15.1703 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43515500 1836.4017 10344.9151 6819.8498 93.6810 -68326.5848 -359.2380 0.0000 0.0000 21961.5644 -27629.4106 310.3500 -49590.9751 -27455.2002 308.4100 -131.5270 -137.9936 310675.2197 -11.0394 -11.5678 LDB: ============= START OF LOAD BALANCING ============== 22003.8 LDB: ============== END OF LOAD BALANCING =============== 22003.8 LDB: =============== DONE WITH MIGRATION ================ 22003.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22004.2 LDB: Largest compute 952 load 0.038967 is 13.1% of average load 0.297379 LDB: Average compute 0.010187 is 3.4% of average load 0.297379 LDB: TIME 22004.2 LOAD: AVG 0.297379 MAX 0.324123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22004.2 LOAD: AVG 0.297379 MAX 0.324123 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22004.2 LOAD: AVG 0.297379 MAX 0.313617 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22004.2 LDB: =============== DONE WITH MIGRATION ================ 22004.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43516000 191.313 73.8061 34.1165 73.8061 -539.489 -254.797 34.1165 -254.797 -536.391 GPRESSURE: 43516000 46.4417 -31.5908 -113.354 176.784 -375.652 -363.973 149.106 -38.4249 -548.193 PRESSAVG: 43516000 0.858761 56.3184 58.1587 56.3184 27.0263 58.2742 58.1587 58.2742 -6.10854 GPRESSAVG: 43516000 -0.469393 55.2262 59.1312 57.9279 28.5607 57.7631 58.1529 58.6346 -6.92409 TIMING: 43516000 CPU: 22005.8, 0.00845549/step Wall: 22005.8, 0.00845549/step, 15.2293 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43516000 1906.3335 10325.4527 6830.7621 80.5311 -67765.8985 -679.6338 0.0000 0.0000 21951.4866 -27350.9663 310.2075 -49302.4529 -27178.4163 309.3901 -294.8555 -292.4676 310832.0699 7.2588 7.0557 PRESSURE: 43516500 103.714 -144.71 321.62 -144.71 9.63279 -174.749 321.62 -174.749 97.7462 GPRESSURE: 43516500 222.26 -87.4398 337.533 -391.059 -124.904 -33.6064 184.359 -7.44356 128.446 PRESSAVG: 43516500 7.32413 6.14452 33.3793 6.14452 -7.1948 -54.0531 33.3793 -54.0531 10.4142 GPRESSAVG: 43516500 7.34243 7.84808 31.4083 5.85144 -6.909 -53.3636 34.8174 -55.0449 9.68287 TIMING: 43516500 CPU: 22010, 0.00839727/step Wall: 22010, 0.00839727/step, 15.1233 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43516500 1830.3646 10334.3845 6799.8210 79.9315 -67637.6220 -823.1046 0.0000 0.0000 21944.9320 -27471.2929 310.1149 -49416.2250 -27303.4121 310.1007 70.3645 75.2676 309359.6528 3.5145 3.3721 PRESSURE: 43517000 -108.737 -161.126 379.805 -161.126 458.793 -180.262 379.805 -180.262 -60.4748 GPRESSURE: 43517000 -47.1861 56.9564 300.105 -259.756 501.602 -140.782 401.078 -3.57281 -102.812 PRESSAVG: 43517000 67.6054 -2.8806 12.7534 -2.8806 -59.2427 17.8895 12.7534 17.8895 -3.33534 GPRESSAVG: 43517000 66.2152 -4.18815 11.2514 -3.13978 -59.126 16.5191 11.6068 19.9657 -3.5828 TIMING: 43517000 CPU: 22014.2, 0.00841391/step Wall: 22014.2, 0.00841391/step, 15.1521 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43517000 1877.0065 10461.2450 6827.0614 83.8014 -67777.1725 -676.4732 0.0000 0.0000 21834.6753 -27369.8560 308.5568 -49204.5313 -27203.5977 309.1061 96.5270 117.2012 310252.7938 1.6758 1.1688 LDB: ============= START OF LOAD BALANCING ============== 22017.3 LDB: ============== END OF LOAD BALANCING =============== 22017.3 LDB: =============== DONE WITH MIGRATION ================ 22017.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22017.7 LDB: Largest compute 952 load 0.038991 is 13.1% of average load 0.297847 LDB: Average compute 0.010216 is 3.4% of average load 0.297847 LDB: TIME 22017.7 LOAD: AVG 0.297847 MAX 0.320503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22017.7 LOAD: AVG 0.297847 MAX 0.320503 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22017.7 LOAD: AVG 0.297847 MAX 0.313928 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22017.7 LDB: =============== DONE WITH MIGRATION ================ 22017.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43517500 214.155 -20.8302 -334.769 -20.8302 -60.9222 168.81 -334.769 168.81 151.656 GPRESSURE: 43517500 253.468 -84.3331 -164.881 132.465 -91.823 275.708 -219.941 114.021 224.385 PRESSAVG: 43517500 124.556 -18.6142 16.2042 -18.6142 -70.9096 6.25394 16.2042 6.25394 -15.6916 GPRESSAVG: 43517500 120.992 -16.8589 15.307 -19.6498 -70.4407 7.2436 15.5413 7.77518 -14.0793 TIMING: 43517500 CPU: 22018.4, 0.00840773/step Wall: 22018.4, 0.00840773/step, 15.1398 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43517500 1863.2008 10331.0803 6777.3325 83.5020 -67968.0920 -501.5325 0.0000 0.0000 21766.5905 -27647.9185 307.5947 -49414.5090 -27476.4295 309.2186 101.6296 128.6767 310378.3862 12.6517 12.1573 PRESSURE: 43518000 -636.585 -155.206 95.9796 -155.206 294.561 219.626 95.9796 219.626 -475.163 GPRESSURE: 43518000 -421.435 -205.335 136.743 122.778 272.516 286.942 220.356 296.384 -588.81 PRESSAVG: 43518000 100.444 -13.2238 43.4255 -13.2238 -119.164 -18.0586 43.4255 -18.0586 12.9964 GPRESSAVG: 43518000 100.192 -10.0002 44.6375 -10.6247 -120.507 -17.5128 43.0957 -18.1616 11.4484 TIMING: 43518000 CPU: 22022.6, 0.00836509/step Wall: 22022.6, 0.00836509/step, 15.0618 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43518000 1839.7011 10375.4297 6763.0641 82.5894 -67737.6792 -538.2773 0.0000 0.0000 22002.4878 -27212.6843 310.9283 -49215.1721 -27037.7766 309.2875 -272.3955 -245.9097 310103.8076 -1.9081 -2.9555 PRESSURE: 43518500 19.289 -413.029 -229.181 -413.029 204.67 -367.458 -229.181 -367.458 187.026 GPRESSURE: 43518500 -50.0698 -236.885 -144.671 -448.063 281.884 -204.337 -159.721 -353.095 202.235 PRESSAVG: 43518500 53.7952 41.9607 -18.9839 41.9607 -82.627 14.7484 -18.9839 14.7484 13.7505 GPRESSAVG: 43518500 53.7208 41.1846 -16.2298 41.162 -81.3514 15.8246 -20.2363 12.8629 13.5654 TIMING: 43518500 CPU: 22026.8, 0.00841717/step Wall: 22026.8, 0.00841717/step, 15.1544 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43518500 1813.3037 10294.4767 6753.0965 86.8496 -67480.6189 -873.9319 0.0000 0.0000 21938.6782 -27468.1461 310.0265 -49406.8243 -27290.2432 310.8614 136.9951 144.6830 310889.6201 -5.0271 -4.6884 LDB: ============= START OF LOAD BALANCING ============== 22030.8 LDB: ============== END OF LOAD BALANCING =============== 22030.8 LDB: =============== DONE WITH MIGRATION ================ 22030.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22031.1 LDB: Largest compute 2960 load 0.040339 is 13.6% of average load 0.297622 LDB: Average compute 0.010224 is 3.4% of average load 0.297622 LDB: TIME 22031.1 LOAD: AVG 0.297622 MAX 0.32069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22031.1 LOAD: AVG 0.297622 MAX 0.32069 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22031.1 LOAD: AVG 0.297622 MAX 0.313461 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22031.1 LDB: =============== DONE WITH MIGRATION ================ 22031.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43519000 563.318 -245.596 358.652 -245.596 -342.296 46.516 358.652 46.516 -6.95807 GPRESSURE: 43519000 564.473 -145.357 302.303 -375.603 -171.442 132.93 231.995 185.195 -91.5595 PRESSAVG: 43519000 55.5747 -47.0668 10.0396 -47.0668 -10.5943 -6.88386 10.0396 -6.88386 -17.298 GPRESSAVG: 43519000 55.2632 -46.7122 8.22106 -47.0473 -10.1526 -9.69803 10.3359 -8.13476 -17.6023 TIMING: 43519000 CPU: 22031.1, 0.00843212/step Wall: 22031.1, 0.00843212/step, 15.1802 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43519000 1934.0080 10252.8785 6760.1218 83.3893 -67761.4096 -624.8755 0.0000 0.0000 22025.2435 -27330.6439 311.2498 -49355.8874 -27148.1982 309.7680 71.3547 100.4903 310294.3624 9.2275 9.1694 PRESSURE: 43519500 -193.352 96.9039 64.299 96.9039 422.623 303.765 64.299 303.765 50.3959 GPRESSURE: 43519500 -45.0311 85.564 -56.2339 169.587 351.32 111.734 279.282 155.815 86.8576 PRESSAVG: 43519500 31.8552 3.13903 72.6223 3.13903 -4.70814 -0.350375 72.6223 -0.350375 -11.8965 GPRESSAVG: 43519500 32.3638 1.77151 73.4933 2.20972 -7.2611 0.320903 72.272 -1.75654 -11.1001 TIMING: 43519500 CPU: 22035.3, 0.00841202/step Wall: 22035.3, 0.00841202/step, 15.1428 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43519500 1889.7703 10413.5321 6756.3464 90.4174 -68277.1744 -364.2949 0.0000 0.0000 21857.0070 -27634.3962 308.8724 -49491.4031 -27473.3595 310.2455 93.2223 131.0489 310344.2233 5.0835 4.6675 WRITING COORDINATES TO DCD FILE AT STEP 43520000 WRITING COORDINATES TO RESTART FILE AT STEP 43520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43520000 374.244 -158.848 -99.5194 -158.848 52.6411 167.35 -99.5194 167.35 -924.106 GPRESSURE: 43520000 345.567 -170.945 -91.2892 -126.078 75.1361 217.477 134.533 62.5091 -827.349 PRESSAVG: 43520000 112.41 -3.79719 19.3989 -3.79719 -89.3548 39.1312 19.3989 39.1312 -6.54525 GPRESSAVG: 43520000 113.356 -3.60986 18.7795 -1.18406 -88.1858 38.6356 19.6628 41.8274 -9.54827 TIMING: 43520000 CPU: 22039.5, 0.00842678/step Wall: 22039.5, 0.00842678/step, 15.1682 hours remaining, 3845.140625 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: 43520000 1904.6726 10277.9167 6806.2754 79.5582 -67814.0187 -750.9636 0.0000 0.0000 21910.6975 -27585.8619 309.6311 -49496.5593 -27421.6932 308.8924 -165.7402 -135.5488 308607.6633 5.5035 5.2072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43520000 LDB: ============= START OF LOAD BALANCING ============== 22044.2 LDB: ============== END OF LOAD BALANCING =============== 22044.2 LDB: =============== DONE WITH MIGRATION ================ 22044.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22044.6 LDB: Largest compute 2945 load 0.038615 is 13.0% of average load 0.298028 LDB: Average compute 0.010239 is 3.4% of average load 0.298028 LDB: TIME 22044.6 LOAD: AVG 0.298028 MAX 0.326174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22044.6 LOAD: AVG 0.298028 MAX 0.326174 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22044.6 LOAD: AVG 0.298028 MAX 0.314203 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22044.6 LDB: =============== DONE WITH MIGRATION ================ 22044.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43520500 59.9558 19.6937 -107.821 19.6937 -657.065 -71.5162 -107.821 -71.5162 -116.204 GPRESSURE: 43520500 -81.5075 -66.208 -242.638 -143.365 -332.104 -184.408 94.4612 221.376 -260.338 PRESSAVG: 43520500 77.8239 -17.1917 36.0288 -17.1917 -35.4966 33.1409 36.0288 33.1409 7.26334 GPRESSAVG: 43520500 75.9596 -18.2767 36.6522 -15.7609 -34.8858 33.6247 36.8733 30.3499 8.63003 TIMING: 43520500 CPU: 22043.7, 0.0084539/step Wall: 22043.7, 0.0084539/step, 15.2158 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43520500 1846.6038 10272.5259 6780.0404 85.1440 -67885.4911 -534.2507 0.0000 0.0000 21948.3961 -27487.0317 310.1639 -49435.4278 -27304.6323 309.5706 -237.7713 -224.6499 310528.2594 16.5302 16.5679 PRESSURE: 43521000 -323.048 350.474 -156.375 350.474 -901.685 -223.498 -156.375 -223.498 -81.7226 GPRESSURE: 43521000 -282.008 366.923 -285.114 327.435 -1014.37 -57.6161 -34.5656 -200.403 -4.12923 PRESSAVG: 43521000 48.9934 -12.047 -10.5257 -12.047 -61.1678 26.7409 -10.5257 26.7409 15.8853 GPRESSAVG: 43521000 50.2375 -11.6618 -9.12206 -11.7202 -60.7252 28.4491 -10.2559 27.2142 17.5969 TIMING: 43521000 CPU: 22047.9, 0.00837531/step Wall: 22047.9, 0.00837531/step, 15.0732 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43521000 1882.2525 10391.0892 6783.9613 95.3491 -67624.4801 -682.2400 0.0000 0.0000 22014.6715 -27139.3964 311.1004 -49154.0679 -26964.4368 310.5891 -435.4850 -433.5021 311027.7520 1.2370 2.3697 PRESSURE: 43521500 -367.926 -296.446 -83.8044 -296.446 150.938 352.596 -83.8044 352.596 198.242 GPRESSURE: 43521500 -410.334 -278.225 21.0778 -328.724 154.566 274.343 -149.186 364.432 307.16 PRESSAVG: 43521500 57.3521 -16.1731 -22.0023 -16.1731 -82.7343 1.00894 -22.0023 1.00894 24.4758 GPRESSAVG: 43521500 56.5187 -16.7338 -20.7629 -15.5614 -81.6474 0.0030731 -22.6903 0.941474 23.8209 TIMING: 43521500 CPU: 22052.1, 0.0084352/step Wall: 22052.1, 0.0084352/step, 15.1798 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43521500 1902.2438 10417.4620 6832.8018 74.9083 -67703.3011 -601.8858 0.0000 0.0000 21930.8495 -27146.9215 309.9159 -49077.7710 -26972.1614 311.7278 -6.2490 17.1306 310312.9152 -0.3021 -0.4360 LDB: ============= START OF LOAD BALANCING ============== 22057.7 LDB: ============== END OF LOAD BALANCING =============== 22057.7 LDB: =============== DONE WITH MIGRATION ================ 22057.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22058 LDB: Largest compute 2950 load 0.040449 is 13.6% of average load 0.297114 LDB: Average compute 0.010234 is 3.4% of average load 0.297114 LDB: TIME 22058.1 LOAD: AVG 0.297114 MAX 0.323346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22058.1 LOAD: AVG 0.297114 MAX 0.323346 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22058.1 LOAD: AVG 0.297114 MAX 0.313204 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22058.1 LDB: =============== DONE WITH MIGRATION ================ 22058.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43522000 335.342 163.31 -224.913 163.31 -649.606 138.939 -224.913 138.939 -383.928 GPRESSURE: 43522000 268.02 162.06 -122.528 -35.1004 -592.823 125.526 -228.203 72.5672 -259.573 PRESSAVG: 43522000 108.957 3.25376 -38.121 3.25376 -66.5988 -3.37802 -38.121 -3.37802 -0.41057 GPRESSAVG: 43522000 110.582 2.46567 -39.8749 3.09709 -66.3041 -3.6497 -37.5567 -3.50916 -0.121049 TIMING: 43522000 CPU: 22056.3, 0.00844841/step Wall: 22056.3, 0.00844841/step, 15.2024 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43522000 1900.7296 10329.9432 6788.8912 90.1104 -68072.7572 -543.4843 0.0000 0.0000 21998.3626 -27508.2044 310.8700 -49506.5670 -27339.3375 310.1071 -232.7305 -194.7921 310142.8438 13.9825 14.7191 PRESSURE: 43522500 -79.868 266.029 26.6996 266.029 -36.025 326.166 26.6996 326.166 -59.6138 GPRESSURE: 43522500 -105.478 124.463 77.0329 464.899 -34.9874 313.874 47.989 130.601 37.4362 PRESSAVG: 43522500 54.9864 11.6224 -0.659059 11.6224 -87.515 -5.09351 -0.659059 -5.09351 3.8076 GPRESSAVG: 43522500 54.5589 10.2884 -0.0797869 12.8895 -88.6343 -4.34546 -3.60474 -5.56918 5.27766 TIMING: 43522500 CPU: 22060.5, 0.00840794/step Wall: 22060.5, 0.00840794/step, 15.1285 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43522500 1893.9146 10438.0967 6825.3202 82.5313 -67966.5593 -565.3851 0.0000 0.0000 22021.4366 -27270.6452 311.1960 -49292.0817 -27102.9758 310.7867 -58.5022 -34.3431 310717.4885 -9.5737 -9.5992 PRESSURE: 43523000 84.2355 -126.601 338.054 -126.601 174.923 -16.9877 338.054 -16.9877 -567.269 GPRESSURE: 43523000 142.797 27.4174 241.583 -274.522 145.136 -151.435 217.391 -79.8786 -523.966 PRESSAVG: 43523000 16.1806 51.7228 11.697 51.7228 -42.4123 -0.859737 11.697 -0.859737 -5.79463 GPRESSAVG: 43523000 14.458 53.9557 12.6267 48.9227 -43.4656 0.61049 11.7559 -0.203729 -5.69182 TIMING: 43523000 CPU: 22064.7, 0.00840043/step Wall: 22064.7, 0.00840043/step, 15.1138 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43523000 1859.8259 10373.0247 6843.2900 89.1950 -67708.3723 -699.7509 0.0000 0.0000 21998.2334 -27244.5542 310.8681 -49242.7876 -27073.0432 311.9976 -102.7037 -78.6777 311469.1559 -10.6754 -11.5665 PRESSURE: 43523500 193.026 26.2445 -119.423 26.2445 -222.243 -321.345 -119.423 -321.345 -562.332 GPRESSURE: 43523500 201.459 -114.305 -121.832 -54.9426 -120.814 -389.131 29.402 -303.01 -588.739 PRESSAVG: 43523500 32.2634 10.3547 65.0316 10.3547 48.3119 61.4911 65.0316 61.4911 31.7539 GPRESSAVG: 43523500 30.1667 7.89237 64.0074 9.8624 48.3012 62.1042 67.7589 63.4615 32.7402 TIMING: 43523500 CPU: 22068.9, 0.00839589/step Wall: 22068.9, 0.00839588/step, 15.1044 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43523500 1908.5420 10208.8971 6820.2515 85.7718 -67859.3344 -649.2272 0.0000 0.0000 22132.3393 -27352.7597 312.7633 -49485.0991 -27173.4885 310.7406 -197.1831 -169.3647 310086.3222 37.4430 37.0694 LDB: ============= START OF LOAD BALANCING ============== 22071.2 LDB: ============== END OF LOAD BALANCING =============== 22071.2 LDB: =============== DONE WITH MIGRATION ================ 22071.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22071.5 LDB: Largest compute 1602 load 0.037288 is 12.5% of average load 0.297693 LDB: Average compute 0.010242 is 3.4% of average load 0.297693 LDB: TIME 22071.5 LOAD: AVG 0.297693 MAX 0.31826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22071.5 LOAD: AVG 0.297693 MAX 0.31826 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22071.5 LOAD: AVG 0.297693 MAX 0.313778 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22071.5 LDB: =============== DONE WITH MIGRATION ================ 22071.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43524000 -156.548 -110.469 223.018 -110.469 508.535 -333.549 223.018 -333.549 -599.1 GPRESSURE: 43524000 -24.1055 -83.0376 225.596 30.1535 403.828 -299.639 10.6651 -351.167 -506.673 PRESSAVG: 43524000 80.5528 23.0369 8.95226 23.0369 -50.6856 0.75566 8.95226 0.75566 9.90239 GPRESSAVG: 43524000 80.3786 23.4711 11.0466 22.4179 -52.9399 1.0419 5.77272 1.17935 10.2908 TIMING: 43524000 CPU: 22073.1, 0.00837395/step Wall: 22073.1, 0.00837395/step, 15.0638 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43524000 1836.3153 10383.3325 6842.3440 74.4459 -67860.2817 -539.9267 0.0000 0.0000 22046.7435 -27217.0271 311.5537 -49263.7707 -27041.1091 310.9187 -82.3709 -42.3169 309485.6318 13.2565 12.5765 PRESSURE: 43524500 122.392 282.349 -352.348 282.349 -106.579 13.9709 -352.348 13.9709 284.448 GPRESSURE: 43524500 51.5597 295.574 -206.173 281.783 -74.5136 91.791 -80.1484 -7.47647 331.392 PRESSAVG: 43524500 -21.3089 31.2649 13.2346 31.2649 -16.571 27.385 13.2346 27.385 -22.9986 GPRESSAVG: 43524500 -19.5771 28.9547 11.0338 34.2264 -17.3722 26.5304 14.9317 25.9108 -23.1838 TIMING: 43524500 CPU: 22077.3, 0.00835523/step Wall: 22077.3, 0.00835523/step, 15.029 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43524500 1883.2341 10452.9674 6801.0357 93.5903 -68092.9851 -575.7241 0.0000 0.0000 22130.8591 -27307.0225 312.7423 -49437.8817 -27135.2245 310.8494 100.0868 102.8126 309578.5096 -20.2928 -20.0444 WRITING COORDINATES TO DCD FILE AT STEP 43525000 WRITING COORDINATES TO RESTART FILE AT STEP 43525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43525000 41.092 -58.3466 -34.6867 -58.3466 76.7555 32.3388 -34.6867 32.3388 -316.118 GPRESSURE: 43525000 147.016 -146.103 165.007 78.174 75.9641 203.728 133.384 -94.6581 -335.024 PRESSAVG: 43525000 57.951 52.5888 -6.15045 52.5888 -59.4508 54.8071 -6.15045 54.8071 45.0981 GPRESSAVG: 43525000 58.8529 52.6008 -4.63968 52.318 -57.1907 55.0244 -6.02794 52.8089 43.5995 TIMING: 43525000 CPU: 22081.5, 0.00844377/step Wall: 22081.5, 0.00844377/step, 15.1871 hours remaining, 3845.140625 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: 43525000 1918.3150 10383.2707 6798.4624 88.9337 -67603.6655 -784.5608 0.0000 0.0000 21994.0069 -27205.2376 310.8084 -49199.2445 -27014.9918 311.9649 -66.0901 -37.3480 309772.4289 14.5328 15.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43525000 LDB: ============= START OF LOAD BALANCING ============== 22084.6 LDB: ============== END OF LOAD BALANCING =============== 22084.6 LDB: =============== DONE WITH MIGRATION ================ 22084.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22084.9 LDB: Largest compute 1092 load 0.037721 is 12.7% of average load 0.297871 LDB: Average compute 0.010256 is 3.4% of average load 0.297871 LDB: TIME 22084.9 LOAD: AVG 0.297871 MAX 0.321911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22084.9 LOAD: AVG 0.297871 MAX 0.321911 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22084.9 LOAD: AVG 0.297871 MAX 0.313816 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22085 LDB: =============== DONE WITH MIGRATION ================ 22085 Info: useSync: 1 useProxySync: 0 PRESSURE: 43525500 69.7704 124.783 100.806 124.783 71.833 -344.903 100.806 -344.903 354.276 GPRESSURE: 43525500 65.0642 201.835 225.563 -36.0094 21.0272 -408.997 9.3679 -260.972 462.955 PRESSAVG: 43525500 -11.6117 -31.5174 0.598599 -31.5174 7.15856 -30.5481 0.598599 -30.5481 2.69824 GPRESSAVG: 43525500 -11.2594 -30.602 -0.516594 -32.8053 8.21192 -29.5347 0.687429 -28.9588 1.05335 TIMING: 43525500 CPU: 22085.7, 0.00843383/step Wall: 22085.7, 0.00843383/step, 15.168 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43525500 1886.3475 10406.6863 6784.0749 92.5703 -67665.0169 -529.2437 0.0000 0.0000 21947.2687 -27077.3129 310.1479 -49024.5816 -26913.1261 311.4206 165.2930 183.0153 310460.4635 -0.5850 -0.6647 PRESSURE: 43526000 -253.879 181.647 -135.764 181.647 -367.406 -123.406 -135.764 -123.406 -102.368 GPRESSURE: 43526000 -268.151 186.383 -142.239 288.341 -445.563 16.3991 -32.5648 -160.689 23.7651 PRESSAVG: 43526000 -39.6342 -2.77472 38.3251 -2.77473 -9.79059 -34.759 38.3251 -34.759 36.5332 GPRESSAVG: 43526000 -38.5747 -4.47397 37.2485 0.973411 -8.53683 -34.0875 38.7066 -37.6008 37.1309 TIMING: 43526000 CPU: 22089.9, 0.00836419/step Wall: 22089.9, 0.00836419/step, 15.0416 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43526000 1803.9745 10388.7964 6837.5811 84.0928 -67764.4282 -688.2566 0.0000 0.0000 21929.8907 -27408.3492 309.9024 -49338.2399 -27236.9148 310.6792 -241.2177 -229.9831 309631.8972 -4.2972 -3.3269 PRESSURE: 43526500 -836.274 -353.278 -286.806 -353.278 -400.395 -466.047 -286.806 -466.047 -254.577 GPRESSURE: 43526500 -735.487 -164.449 -162.838 -31.9484 -515.558 -422.166 -70.1012 -485.38 -120.647 PRESSAVG: 43526500 21.6192 3.8542 58.5923 3.8542 -17.3946 6.62113 58.5923 6.62113 26.8293 GPRESSAVG: 43526500 22.5996 3.42207 60.6707 2.74957 -17.7872 6.19341 57.5123 6.54502 25.3768 TIMING: 43526500 CPU: 22094.1, 0.00840941/step Wall: 22094.1, 0.00840941/step, 15.1218 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43526500 1868.7245 10322.7952 6812.9869 72.7713 -67801.2436 -688.6287 0.0000 0.0000 22076.1757 -27336.4187 311.9696 -49412.5944 -27165.9030 310.4345 -497.0819 -457.2305 310194.8764 10.3513 10.0631 LDB: ============= START OF LOAD BALANCING ============== 22098 LDB: ============== END OF LOAD BALANCING =============== 22098 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22098 LDB: ============= START OF LOAD BALANCING ============== 22098.4 LDB: Largest compute 1092 load 0.038756 is 13.0% of average load 0.297907 LDB: Average compute 0.010253 is 3.4% of average load 0.297907 LDB: TIME 22098.4 LOAD: AVG 0.297907 MAX 0.319412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22098.4 LOAD: AVG 0.297907 MAX 0.319412 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22098.4 LOAD: AVG 0.297907 MAX 0.314219 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22098.4 LDB: =============== DONE WITH MIGRATION ================ 22098.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43527000 -214.963 272.31 -98.4258 272.31 -299.375 -437.71 -98.4258 -437.71 413.94 GPRESSURE: 43527000 -271.247 253.787 10.919 194.497 -167.96 -508.822 -9.89464 -359.644 381.623 PRESSAVG: 43527000 15.9708 10.2566 3.7262 10.2566 -36.7063 -0.215709 3.7262 -0.215708 -17.5678 GPRESSAVG: 43527000 15.1636 9.94296 6.06711 10.1573 -35.4434 -0.632138 4.62038 0.511074 -16.3181 TIMING: 43527000 CPU: 22098.3, 0.00841812/step Wall: 22098.3, 0.00841812/step, 15.1363 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43527000 1873.4192 10299.1828 6826.5823 84.7350 -67813.9476 -657.6939 0.0000 0.0000 21971.5598 -27416.1623 310.4912 -49387.7221 -27240.2378 310.2650 -33.4661 -19.1949 309293.7787 -12.7677 -12.1993 PRESSURE: 43527500 -379.699 -103.131 -338.892 -103.131 -0.862096 411.216 -338.892 411.216 116.08 GPRESSURE: 43527500 -366.533 -209.831 -206.935 -127.68 68.1958 384.779 -297.249 485.452 100.225 PRESSAVG: 43527500 6.50055 -24.3741 32.675 -24.3741 -12.8787 84.8617 32.675 84.8617 -22.7099 GPRESSAVG: 43527500 6.6497 -23.7231 35.2052 -23.775 -14.2463 83.5412 33.1406 84.0707 -22.8942 TIMING: 43527500 CPU: 22102.5, 0.00840426/step Wall: 22102.5, 0.00840426/step, 15.1102 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43527500 1853.5009 10338.4386 6848.8836 86.8489 -67622.9892 -735.5168 0.0000 0.0000 21918.3494 -27312.4846 309.7393 -49230.8341 -27141.4257 309.7738 -88.1605 -66.0373 311106.3075 -9.6960 -10.1636 PRESSURE: 43528000 -467.394 340.474 283.526 340.474 -253.756 60.7069 283.526 60.7069 -842.838 GPRESSURE: 43528000 -418.634 195.735 381.003 137.902 -325.86 36.728 201.684 89.5036 -757.382 PRESSAVG: 43528000 -13.4047 -7.95738 13.9474 -7.95738 64.6385 9.37312 13.9474 9.37312 -22.8524 GPRESSAVG: 43528000 -12.9189 -7.12714 13.1799 -7.67915 63.5716 8.96221 14.7628 8.2247 -22.1278 TIMING: 43528000 CPU: 22106.8, 0.00843137/step Wall: 22106.8, 0.00843137/step, 15.1577 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43528000 1915.4242 10287.1242 6885.2696 85.9548 -67609.9764 -709.8548 0.0000 0.0000 21867.9477 -27278.1107 309.0270 -49146.0583 -27105.3549 310.2318 -521.3296 -500.6254 311171.2454 9.4605 9.5083 LDB: ============= START OF LOAD BALANCING ============== 22111.5 LDB: ============== END OF LOAD BALANCING =============== 22111.5 LDB: =============== DONE WITH MIGRATION ================ 22111.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22111.9 LDB: Largest compute 3204 load 0.038779 is 13.0% of average load 0.297442 LDB: Average compute 0.010232 is 3.4% of average load 0.297442 LDB: TIME 22111.9 LOAD: AVG 0.297442 MAX 0.316968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22111.9 LOAD: AVG 0.297442 MAX 0.316968 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22111.9 LOAD: AVG 0.297442 MAX 0.313708 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22111.9 LDB: =============== DONE WITH MIGRATION ================ 22111.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43528500 -190.311 63.3045 351.233 63.3045 333.569 393.299 351.233 393.299 -33.2032 GPRESSURE: 43528500 -249.384 63.1547 401.159 82.597 319.299 448.246 300.573 462.59 83.9465 PRESSAVG: 43528500 15.0216 34.9461 8.95031 34.9461 16.1352 32.1304 8.95031 32.1304 9.46824 GPRESSAVG: 43528500 13.9592 33.5308 8.27871 37.0426 17.448 34.9128 9.44018 31.8508 11.6207 TIMING: 43528500 CPU: 22111, 0.00846193/step Wall: 22111, 0.00846193/step, 15.2115 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43528500 1857.5125 10383.6770 6841.0175 81.4051 -67779.8862 -527.2614 0.0000 0.0000 21866.6952 -27276.8404 309.0093 -49143.5355 -27113.1664 310.0785 36.6849 51.2869 310300.7097 13.5417 14.3426 PRESSURE: 43529000 327.699 66.2649 -554.96 66.2649 220.562 475.67 -554.96 475.67 -518.64 GPRESSURE: 43529000 426.633 -9.43907 -557.243 1.75144 181.467 151.302 -356.183 357.331 -514.121 PRESSAVG: 43529000 -26.5218 12.2202 12.9853 12.2202 103.756 -5.77608 12.9853 -5.77608 -4.87063 GPRESSAVG: 43529000 -26.7391 11.1844 12.1454 12.2274 105.491 -8.32326 14.6119 -5.34105 -5.31029 TIMING: 43529000 CPU: 22115.2, 0.00842399/step Wall: 22115.2, 0.00842399/step, 15.1421 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43529000 1853.0998 10366.1739 6789.8382 81.8868 -67701.8320 -596.1753 0.0000 0.0000 21948.9452 -27258.0634 310.1716 -49207.0086 -27087.1030 311.0021 9.8735 31.3260 310226.4565 24.1211 24.4806 PRESSURE: 43529500 190.072 -48.9737 208.548 -48.9737 741.756 -102.197 208.548 -102.197 -159.474 GPRESSURE: 43529500 277.079 87.46 185.497 29.8537 663.989 -58.8799 101.59 -137.43 -89.548 PRESSAVG: 43529500 12.2718 46.0242 -4.68325 46.0242 -6.75212 -26.4529 -4.68325 -26.4529 22.1012 GPRESSAVG: 43529500 12.205 49.0939 -4.29428 46.6177 -5.5756 -25.3688 -5.96747 -26.9379 22.5781 TIMING: 43529500 CPU: 22119.4, 0.00840023/step Wall: 22119.4, 0.00840023/step, 15.0983 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43529500 1841.7570 10210.0502 6784.3025 79.3586 -67959.1947 -411.0962 0.0000 0.0000 21922.4620 -27532.3605 309.7974 -49454.8225 -27362.9219 308.7215 257.4514 283.8398 310710.7690 9.2070 9.7358 LDB: ============= START OF LOAD BALANCING ============== 22125 LDB: ============== END OF LOAD BALANCING =============== 22125 LDB: =============== DONE WITH MIGRATION ================ 22125 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22125.3 LDB: Largest compute 952 load 0.037250 is 12.5% of average load 0.297931 LDB: Average compute 0.010234 is 3.4% of average load 0.297931 LDB: TIME 22125.3 LOAD: AVG 0.297931 MAX 0.318977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22125.3 LOAD: AVG 0.297931 MAX 0.318977 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22125.3 LOAD: AVG 0.297931 MAX 0.313389 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22125.3 LDB: =============== DONE WITH MIGRATION ================ 22125.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43530000 WRITING COORDINATES TO RESTART FILE AT STEP 43530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43530000 -601.009 -241.169 78.0008 -241.169 -75.6412 424.462 78.0008 424.462 457.364 GPRESSURE: 43530000 -626.437 -115.013 -35.8339 -267.205 -19.9778 539.275 -48.6173 334.321 484.045 PRESSAVG: 43530000 78.8652 -23.7275 9.40567 -23.7275 -85.1571 -65.2564 9.40567 -65.2564 16.1849 GPRESSAVG: 43530000 79.6419 -22.4309 8.50001 -26.0399 -85.9065 -64.4585 5.28605 -63.4386 15.5086 TIMING: 43530000 CPU: 22123.7, 0.00861517/step Wall: 22123.7, 0.00861517/step, 15.4834 hours remaining, 3845.140625 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: 43530000 1914.8213 10402.2665 6820.5314 85.1004 -67884.3146 -594.8563 0.0000 0.0000 21710.9373 -27545.5140 306.8082 -49256.4513 -27386.7718 308.9760 -73.0954 -54.1233 309679.4087 3.2977 3.0813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43530000 PRESSURE: 43530500 224.521 -15.7445 -132.998 -15.7445 467.14 221.038 -132.998 221.038 442.806 GPRESSURE: 43530500 224.323 -8.8165 -233.801 -24.7202 488.687 226.101 -295.219 248.235 494.593 PRESSAVG: 43530500 90.1463 -30.0663 -27.5846 -30.0663 -53.5712 13.5338 -27.5846 13.5338 -34.7311 GPRESSAVG: 43530500 88.7569 -28.6698 -27.1194 -29.9777 -53.4027 13.1753 -27.0917 15.5499 -33.2347 TIMING: 43530500 CPU: 22127.9, 0.0084302/step Wall: 22127.9, 0.0084302/step, 15.1498 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43530500 1849.4355 10439.3921 6816.0971 85.2818 -67782.6032 -548.7503 0.0000 0.0000 21955.3894 -27185.7578 310.2627 -49141.1471 -27010.9883 309.8158 378.1558 402.5344 309804.9405 0.6147 0.7065 PRESSURE: 43531000 39.7272 -77.3425 33.9025 -77.3425 330.8 97.0274 33.9025 97.0274 -134.033 GPRESSURE: 43531000 34.7308 63.4507 41.6855 -102.126 274.341 65.0766 201.069 53.4649 -81.5628 PRESSAVG: 43531000 96.8934 67.9653 -12.9127 67.9653 -64.8073 -48.7662 -12.9127 -48.7662 8.76137 GPRESSAVG: 43531000 97.1023 67.8799 -13.5351 67.4976 -64.5821 -48.8479 -12.8891 -50.2021 8.57476 TIMING: 43531000 CPU: 22132.1, 0.00840648/step Wall: 22132.1, 0.00840648/step, 15.106 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43531000 1847.3484 10446.5846 6838.4203 84.7198 -67952.5449 -596.0821 0.0000 0.0000 22045.7500 -27285.8039 311.5396 -49331.5539 -27111.5141 311.1014 78.8313 75.8364 311829.7501 13.6158 13.6983 PRESSURE: 43531500 -72.3753 71.802 -382.07 71.802 58.052 -287.38 -382.07 -287.38 -110.228 GPRESSURE: 43531500 -38.4282 198.494 -310.544 -19.7423 112.569 -229.893 -213.049 -274.516 -150.003 PRESSAVG: 43531500 59.3789 61.7692 14.1013 61.7692 6.61256 -15.8449 14.1013 -15.8449 22.2146 GPRESSAVG: 43531500 60.4897 62.5579 15.1169 62.7555 6.05435 -17.4713 13.8928 -13.3034 25.0928 TIMING: 43531500 CPU: 22136.3, 0.00841922/step Wall: 22136.3, 0.00841922/step, 15.1277 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43531500 1838.4644 10344.6947 6795.5505 93.9572 -67592.6707 -814.8976 0.0000 0.0000 22024.2348 -27310.6666 311.2356 -49334.9014 -27147.3129 309.8014 -41.5171 -25.2874 309406.7623 29.4020 30.5456 LDB: ============= START OF LOAD BALANCING ============== 22138.6 LDB: ============== END OF LOAD BALANCING =============== 22138.6 LDB: =============== DONE WITH MIGRATION ================ 22138.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22138.9 LDB: Largest compute 127 load 0.038476 is 12.9% of average load 0.298370 LDB: Average compute 0.010270 is 3.4% of average load 0.298370 LDB: TIME 22138.9 LOAD: AVG 0.29837 MAX 0.322162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22138.9 LOAD: AVG 0.29837 MAX 0.322162 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22138.9 LOAD: AVG 0.29837 MAX 0.314496 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22138.9 LDB: =============== DONE WITH MIGRATION ================ 22138.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43532000 533.077 -124.746 -17.4382 -124.746 -332.626 -69.7133 -17.4382 -69.7133 -383.104 GPRESSURE: 43532000 663.137 -30.2899 -43.3175 -222.694 -323.369 -72.3489 105.982 35.5915 -428.37 PRESSAVG: 43532000 43.6163 9.39623 -19.6845 9.39623 -34.5292 -11.8147 -19.6845 -11.8147 27.3882 GPRESSAVG: 43532000 43.5637 7.56375 -18.956 9.60242 -33.7407 -12.5546 -21.1392 -12.3905 26.5918 TIMING: 43532000 CPU: 22140.6, 0.0084541/step Wall: 22140.6, 0.0084541/step, 15.1892 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43532000 1897.9493 10399.0116 6775.3753 97.6645 -67885.4196 -530.0732 0.0000 0.0000 22204.8910 -27040.6012 313.7885 -49245.4921 -26866.1625 310.4845 -60.8841 -29.5338 311012.8005 12.1584 12.1383 PRESSURE: 43532500 -105.751 93.8463 -193.444 93.8463 -114.816 753.434 -193.444 753.434 -400.429 GPRESSURE: 43532500 -190.307 62.7766 -12.1802 -9.50405 -77.0355 730.637 -106.459 630.34 -268.349 PRESSAVG: 43532500 91.1702 37.4812 9.48962 37.4812 -43.7076 5.2384 9.48962 5.2384 -2.57117 GPRESSAVG: 43532500 90.6279 38.3985 8.74043 35.9912 -43.5594 5.81638 11.6214 5.38339 -2.95487 TIMING: 43532500 CPU: 22144.8, 0.00844719/step Wall: 22144.8, 0.00844719/step, 15.1756 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43532500 1879.9518 10254.8519 6827.3638 87.8510 -67726.6552 -653.6528 0.0000 0.0000 22093.2174 -27237.0721 312.2104 -49330.2895 -27058.5092 311.8642 -206.9983 -178.5639 309637.4974 14.9638 14.7045 PRESSURE: 43533000 -1037.6 317.966 -289.642 317.966 -460.191 -402.674 -289.642 -402.674 -535.735 GPRESSURE: 43533000 -1162.29 488.188 -226.283 194.059 -359.657 -274.476 -213.041 -414.932 -481.013 PRESSAVG: 43533000 -49.4231 33.6172 -96.2825 33.6172 62.1974 -46.3642 -96.2825 -46.3642 4.48496 GPRESSAVG: 43533000 -50.4645 34.6243 -96.7496 30.8057 60.249 -46.1973 -95.8699 -46.1996 4.59164 TIMING: 43533000 CPU: 22149, 0.00842326/step Wall: 22149, 0.00842326/step, 15.1315 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43533000 1924.4394 10291.7265 6844.1809 85.1305 -67773.7226 -780.3621 0.0000 0.0000 21983.6984 -27424.9088 310.6627 -49408.6073 -27243.7729 310.5378 -677.8407 -667.6523 310056.8150 5.7531 4.7920 LDB: ============= START OF LOAD BALANCING ============== 22152.1 LDB: ============== END OF LOAD BALANCING =============== 22152.1 LDB: =============== DONE WITH MIGRATION ================ 22152.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22152.4 LDB: Largest compute 754 load 0.039864 is 13.4% of average load 0.297168 LDB: Average compute 0.010235 is 3.4% of average load 0.297168 LDB: TIME 22152.4 LOAD: AVG 0.297168 MAX 0.322953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22152.4 LOAD: AVG 0.297168 MAX 0.322953 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22152.4 LOAD: AVG 0.297168 MAX 0.313442 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22152.4 LDB: =============== DONE WITH MIGRATION ================ 22152.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43533500 564.252 -330.738 -383.175 -330.738 -29.476 181.814 -383.175 181.814 -518.413 GPRESSURE: 43533500 575.823 -228.752 -593.148 -158.332 14.9567 173.746 -128.613 248.945 -501.523 PRESSAVG: 43533500 77.2395 -36.8808 -108.909 -36.8808 -108.11 42.7383 -108.909 42.7383 -24.942 GPRESSAVG: 43533500 76.4219 -37.8921 -109.544 -38.8709 -106.353 42.1096 -107.406 41.2409 -25.7072 TIMING: 43533500 CPU: 22153.2, 0.00846635/step Wall: 22153.2, 0.00846635/step, 15.2077 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43533500 1862.2172 10417.5570 6800.0684 85.3089 -67929.5545 -701.4991 0.0000 0.0000 22001.4988 -27464.4031 310.9143 -49465.9019 -27292.1180 310.1931 5.4543 29.7523 309081.9077 -18.6043 -18.5462 PRESSURE: 43534000 679.246 354.032 164.343 354.032 700.519 272.201 164.343 272.201 -290.607 GPRESSURE: 43534000 857.138 329.096 88.1464 144.741 559.192 359.805 109.512 326.721 -283.711 PRESSAVG: 43534000 8.24345 -12.5407 8.22175 -12.5407 -30.7537 -10.3535 8.22175 -10.3535 -4.67079 GPRESSAVG: 43534000 7.61863 -13.8822 8.94241 -12.6591 -28.1737 -11.4652 6.72144 -10.2576 -3.97653 TIMING: 43534000 CPU: 22157.5, 0.0084833/step Wall: 22157.5, 0.0084833/step, 15.2369 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43534000 1875.0032 10363.6638 6800.3452 82.3435 -67928.5202 -566.2829 0.0000 0.0000 21877.7061 -27495.7413 309.1649 -49373.4474 -27335.1945 308.9933 363.0527 377.5398 309671.5419 -9.0603 -8.1772 PRESSURE: 43534500 179.276 122.285 -182.379 122.285 -616.663 -122.403 -182.379 -122.403 -374.398 GPRESSURE: 43534500 306.849 41.4995 -89.6716 -187.269 -517.272 -256.574 -61.9181 -126.527 -522.671 PRESSAVG: 43534500 33.9802 29.6062 54.9819 29.6062 1.32172 45.7779 54.9819 45.7779 -12.855 GPRESSAVG: 43534500 33.9235 30.583 55.0629 30.9111 2.28262 45.9289 55.5754 47.3476 -14.3744 TIMING: 43534500 CPU: 22161.7, 0.00845444/step Wall: 22161.7, 0.00845444/step, 15.1839 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43534500 1841.5137 10264.9067 6827.5180 84.4525 -67817.4190 -618.6308 0.0000 0.0000 21919.3673 -27498.2916 309.7536 -49417.6589 -27325.4713 308.5037 -270.5948 -244.3648 310494.3695 7.4823 7.2772 LDB: ============= START OF LOAD BALANCING ============== 22165.6 LDB: ============== END OF LOAD BALANCING =============== 22165.6 LDB: =============== DONE WITH MIGRATION ================ 22165.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22165.9 LDB: Largest compute 754 load 0.038446 is 12.9% of average load 0.297357 LDB: Average compute 0.010231 is 3.4% of average load 0.297357 LDB: TIME 22165.9 LOAD: AVG 0.297357 MAX 0.323733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22165.9 LOAD: AVG 0.297357 MAX 0.323733 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22165.9 LOAD: AVG 0.297357 MAX 0.313415 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22165.9 LDB: =============== DONE WITH MIGRATION ================ 22165.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43535000 WRITING COORDINATES TO RESTART FILE AT STEP 43535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43535000 -375.548 -141.049 -75.1693 -141.049 -222.415 -96.7648 -75.1693 -96.7648 244.483 GPRESSURE: 43535000 -388.931 -30.5107 -106.871 -29.2705 -64.9407 -131.872 -113.631 -204.435 172.59 PRESSAVG: 43535000 79.3346 25.7775 -54.1866 25.7775 -16.7009 6.74387 -54.1866 6.74387 -0.272966 GPRESSAVG: 43535000 79.056 26.543 -54.6796 25.2977 -17.2562 7.18077 -53.3885 8.91147 0.789118 TIMING: 43535000 CPU: 22165.9, 0.00841683/step Wall: 22165.9, 0.00841683/step, 15.1152 hours remaining, 3845.140625 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: 43535000 1889.6449 10217.3002 6719.2244 84.7352 -67712.9035 -739.4436 0.0000 0.0000 22065.2575 -27476.1848 311.8153 -49541.4423 -27299.7310 308.9668 -117.8268 -93.7606 309872.8234 20.7869 20.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43535000 PRESSURE: 43535500 -80.2729 165.316 35.5546 165.316 5.70833 169.461 35.5546 169.461 -78.4755 GPRESSURE: 43535500 -143.998 115.264 232.797 296.202 51.2575 70.9473 62.7287 44.853 -52.2459 PRESSAVG: 43535500 34.1235 -43.4273 -8.68924 -43.4273 -38.3817 37.8727 -8.68924 37.8727 -8.17025 GPRESSAVG: 43535500 32.8236 -42.0121 -7.07595 -41.7693 -36.6325 38.3234 -9.30719 38.6077 -8.57966 TIMING: 43535500 CPU: 22170.1, 0.00842694/step Wall: 22170.1, 0.00842694/step, 15.1322 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43535500 1861.8962 10371.0665 6808.8112 80.6821 -67748.1305 -614.1959 0.0000 0.0000 21848.5537 -27391.3167 308.7529 -49239.8704 -27225.6423 309.8844 -51.0133 -48.3289 311039.0155 -4.1428 -4.1295 PRESSURE: 43536000 58.4011 -276.526 524.016 -276.526 -163.566 27.4549 524.016 27.4549 -364.018 GPRESSURE: 43536000 -109.461 -142.245 502.703 83.9644 -103.57 54.4729 726.112 -123.929 -235.925 PRESSAVG: 43536000 18.9519 -23.517 9.5407 -23.517 -35.0365 6.28091 9.5407 6.28091 -11.5524 GPRESSAVG: 43536000 20.0554 -23.465 8.57461 -22.8865 -35.9173 6.49182 8.47366 6.42046 -11.9822 TIMING: 43536000 CPU: 22174.3, 0.00839992/step Wall: 22174.3, 0.00839992/step, 15.0825 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43536000 1866.7091 10245.2151 6758.4293 95.0441 -67605.0902 -841.8101 0.0000 0.0000 21900.9799 -27580.5228 309.4938 -49481.5027 -27403.8626 308.4279 -156.3942 -149.6519 309582.7011 -9.2123 -9.2814 LDB: ============= START OF LOAD BALANCING ============== 22179.1 LDB: ============== END OF LOAD BALANCING =============== 22179.1 LDB: =============== DONE WITH MIGRATION ================ 22179.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22179.4 LDB: Largest compute 2936 load 0.040546 is 13.7% of average load 0.296934 LDB: Average compute 0.010242 is 3.4% of average load 0.296934 LDB: TIME 22179.4 LOAD: AVG 0.296934 MAX 0.321892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22179.4 LOAD: AVG 0.296934 MAX 0.321892 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22179.4 LOAD: AVG 0.296934 MAX 0.313001 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22179.4 LDB: =============== DONE WITH MIGRATION ================ 22179.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43536500 32.8759 -330.989 -254.526 -330.989 85.1729 282.98 -254.526 282.98 76.761 GPRESSURE: 43536500 -36.2251 -324.318 -259.633 -397.135 288.411 112.712 -375.228 347.807 19.3078 PRESSAVG: 43536500 21.9826 -4.79715 33.9725 -4.79715 34.795 36.7351 33.9725 36.7351 0.749949 GPRESSAVG: 43536500 19.7576 -6.59227 34.1031 -6.09475 36.3182 35.7475 32.6217 37.3692 -0.312143 TIMING: 43536500 CPU: 22178.5, 0.00844224/step Wall: 22178.5, 0.00844224/step, 15.1573 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43536500 1885.5951 10450.9764 6794.5814 75.3310 -67708.6881 -810.3294 0.0000 0.0000 22003.0779 -27309.4557 310.9366 -49312.5336 -27134.9987 309.6663 64.9366 90.4981 310005.3904 19.1758 18.5879 PRESSURE: 43537000 -258.921 -191.699 -43.7715 -191.699 -492.331 328.238 -43.7715 328.238 -822.277 GPRESSURE: 43537000 -221.357 -234.854 -106.861 -205.917 -638.79 219.596 189.123 120.501 -733.595 PRESSAVG: 43537000 -36.3665 -19.6375 -36.6425 -19.6375 16.648 -30.1597 -36.6425 -30.1597 19.2926 GPRESSAVG: 43537000 -36.5567 -20.8224 -36.1442 -20.2989 17.5215 -30.2749 -37.2084 -31.7504 18.5262 TIMING: 43537000 CPU: 22182.7, 0.00841984/step Wall: 22182.7, 0.00841984/step, 15.116 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43537000 1867.3116 10390.4111 6821.7487 88.4776 -67868.7000 -627.7758 0.0000 0.0000 21850.3692 -27478.1575 308.7786 -49328.5267 -27306.0239 309.0883 -524.5097 -531.2470 310529.5619 -0.1420 -0.1696 PRESSURE: 43537500 447.765 255.928 74.1673 255.928 143.496 -311.654 74.1673 -311.654 -227.51 GPRESSURE: 43537500 477.64 -30.4311 158.25 27.574 149.781 -466.514 -140.917 -192.106 -220.61 PRESSAVG: 43537500 71.9203 -29.4868 2.66151 -29.4868 -43.4299 -73.0369 2.66151 -73.0369 13.0065 GPRESSAVG: 43537500 70.8346 -28.991 1.0191 -27.9233 -44.5207 -73.2634 3.5362 -72.9141 14.6488 TIMING: 43537500 CPU: 22186.9, 0.00839247/step Wall: 22186.9, 0.00839247/step, 15.0656 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43537500 1890.3573 10253.4594 6794.1041 90.5501 -67926.1149 -541.5935 0.0000 0.0000 21767.0153 -27672.2221 307.6007 -49439.2374 -27508.9850 308.4075 121.2504 135.6033 308852.5499 13.8323 13.6542 LDB: ============= START OF LOAD BALANCING ============== 22192.6 LDB: ============== END OF LOAD BALANCING =============== 22192.6 LDB: =============== DONE WITH MIGRATION ================ 22192.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22192.9 LDB: Largest compute 127 load 0.040630 is 13.7% of average load 0.297382 LDB: Average compute 0.010223 is 3.4% of average load 0.297382 LDB: TIME 22192.9 LOAD: AVG 0.297382 MAX 0.321465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22192.9 LOAD: AVG 0.297382 MAX 0.321465 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22192.9 LOAD: AVG 0.297382 MAX 0.313308 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22192.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22192.9 PRESSURE: 43538000 -565.084 125.016 -531.006 125.016 13.2021 -418.803 -531.006 -418.803 -283.341 GPRESSURE: 43538000 -591.455 76.4487 -442.885 -18.4873 51.4062 -464.63 -182.654 -385.559 -226.076 PRESSAVG: 43538000 -14.7044 41.262 7.01287 41.262 18.147 -46.8503 7.01287 -46.8503 12.8376 GPRESSAVG: 43538000 -16.1261 42.8021 7.47694 40.1253 18.6623 -46.2134 7.75497 -48.6368 11.845 TIMING: 43538000 CPU: 22191.2, 0.0084865/step Wall: 22191.2, 0.0084865/step, 15.2333 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43538000 1905.7025 10302.4898 6811.2593 87.9122 -67696.1321 -706.4265 0.0000 0.0000 21926.2341 -27368.9608 309.8507 -49295.1948 -27202.5183 308.2543 -278.4077 -255.3748 310757.9014 5.4267 4.7937 PRESSURE: 43538500 -553.378 -172.299 -164.414 -172.299 -116.834 174.506 -164.414 174.506 -28.3603 GPRESSURE: 43538500 -386.532 -91.9853 93.5419 -106.82 -232.239 317.902 -206.311 140.94 28.9133 PRESSAVG: 43538500 56.3637 -29.6127 21.74 -29.6127 -46.4562 10.7521 21.74 10.7521 -42.1408 GPRESSAVG: 43538500 58.1091 -29.3268 22.7385 -29.9494 -47.016 10.4316 20.3965 11.0268 -42.3005 TIMING: 43538500 CPU: 22195.4, 0.00843681/step Wall: 22195.4, 0.00843681/step, 15.1429 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43538500 1832.0713 10224.4816 6818.1355 79.6424 -67552.2446 -655.6015 0.0000 0.0000 21864.8876 -27388.6277 308.9838 -49253.5153 -27208.4471 309.7904 -232.8575 -196.6191 310648.9358 -10.7444 -10.4025 PRESSURE: 43539000 -153.323 -102.519 -115.397 -102.519 -255.598 251.35 -115.397 251.35 24.5149 GPRESSURE: 43539000 -106.139 -237.821 -1.02538 -120.456 -474.84 398.177 -271.708 89.316 285.6 PRESSAVG: 43539000 42.4426 57.4619 -2.41857 57.4619 -75.9439 -35.6416 -2.41857 -35.6416 -13.3793 GPRESSAVG: 43539000 38.9258 56.7362 -1.48882 58.1088 -74.8448 -36.7528 -3.2349 -34.7544 -13.034 TIMING: 43539000 CPU: 22199.6, 0.00838815/step Wall: 22199.6, 0.00838815/step, 15.0544 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43539000 1829.2135 10306.8286 6819.0885 86.1248 -67521.2850 -761.7550 0.0000 0.0000 21986.9845 -27254.8001 310.7092 -49241.7846 -27090.6962 310.0521 -128.1352 -98.4597 310548.1346 -15.6269 -16.3177 PRESSURE: 43539500 58.418 -76.7548 -23.9971 -76.7548 450.576 -372.739 -23.9971 -372.739 87.5575 GPRESSURE: 43539500 -17.9016 -142.442 91.2651 -129.204 560.344 -355.552 -8.43499 -214.533 90.3904 PRESSAVG: 43539500 68.4809 7.64713 -46.7366 7.64713 -15.2601 10.4979 -46.7366 10.4979 9.1585 GPRESSAVG: 43539500 66.8291 7.85813 -46.6702 8.76568 -14.9057 10.4325 -47.109 9.9818 9.51703 TIMING: 43539500 CPU: 22203.8, 0.00841328/step Wall: 22203.8, 0.00841328/step, 15.0983 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43539500 1870.4309 10299.0521 6776.5835 79.3485 -67865.1153 -606.1273 0.0000 0.0000 21958.1850 -27487.6425 310.3022 -49445.8274 -27322.4967 310.1609 198.8504 210.9443 310367.1166 20.7931 20.4801 LDB: ============= START OF LOAD BALANCING ============== 22206 LDB: ============== END OF LOAD BALANCING =============== 22206 LDB: =============== DONE WITH MIGRATION ================ 22206 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22206.4 LDB: Largest compute 134 load 0.039513 is 13.3% of average load 0.296955 LDB: Average compute 0.010234 is 3.4% of average load 0.296955 LDB: TIME 22206.4 LOAD: AVG 0.296955 MAX 0.319589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22206.4 LOAD: AVG 0.296955 MAX 0.319589 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22206.4 LOAD: AVG 0.296955 MAX 0.313135 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22206.4 LDB: =============== DONE WITH MIGRATION ================ 22206.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43540000 WRITING COORDINATES TO RESTART FILE AT STEP 43540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43540000 -30.9045 469.088 -294.69 469.088 -379.619 169.756 -294.69 169.756 172.123 GPRESSURE: 43540000 -106.809 452.79 -172.389 591.993 -241.785 86.8847 -269.042 352.759 160.154 PRESSAVG: 43540000 68.4582 51.9331 -34.632 51.9331 -39.328 -38.8 -34.632 -38.8 -12.5752 GPRESSAVG: 43540000 66.9348 50.4493 -34.2414 50.5661 -36.5654 -37.6007 -36.2997 -39.1357 -12.6903 TIMING: 43540000 CPU: 22208, 0.0084459/step Wall: 22208, 0.0084459/step, 15.1557 hours remaining, 3845.140625 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: 43540000 1909.4986 10496.0350 6788.4725 77.9890 -67668.1446 -599.3017 0.0000 0.0000 21842.7193 -27152.7320 308.6705 -48995.4512 -26989.2279 310.8055 -79.4667 -62.8133 311558.2096 5.5184 5.8930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43540000 PRESSURE: 43540500 360.957 31.686 170.816 31.686 -35.8384 -154.956 170.816 -154.956 -96.981 GPRESSURE: 43540500 374.116 13.9855 170.068 105.089 -80.2426 -371.65 213.219 -88.5652 -13.3289 PRESSAVG: 43540500 37.3237 62.2936 -5.04409 62.2936 16.1449 -45.508 -5.04409 -45.508 -15.4223 GPRESSAVG: 43540500 37.6715 65.1441 -5.5581 63.436 15.7228 -46.9027 -4.8474 -45.6037 -16.2769 TIMING: 43540500 CPU: 22212.2, 0.00839202/step Wall: 22212.2, 0.00839202/step, 15.0578 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43540500 1919.3820 10513.0316 6809.4229 75.2361 -67967.9048 -612.3602 0.0000 0.0000 22134.0809 -27129.1115 312.7879 -49263.1925 -26961.2753 310.6591 76.0461 93.5147 310547.7139 12.6821 12.3725 PRESSURE: 43541000 -53.0054 202.336 -440.806 202.336 -0.413941 -61.5187 -440.806 -61.5187 566.649 GPRESSURE: 43541000 45.7939 216.704 -315.96 240.539 50.2726 -45.268 -421.046 -122.237 468.669 PRESSAVG: 43541000 -28.0207 1.48263 -43.8345 1.48263 -30.0769 -35.3706 -43.8345 -35.3706 -24.2052 GPRESSAVG: 43541000 -26.1789 0.214553 -45.2465 1.17573 -30.6914 -34.3398 -44.3735 -35.754 -26.4783 TIMING: 43541000 CPU: 22216.4, 0.00840695/step Wall: 22216.4, 0.00840695/step, 15.0835 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43541000 1920.9561 10290.0215 6770.4561 86.2549 -67682.9583 -682.1802 0.0000 0.0000 22185.9538 -27111.4960 313.5209 -49297.4498 -26928.3407 311.2773 171.0766 188.2451 311454.8884 -27.4343 -27.7829 LDB: ============= START OF LOAD BALANCING ============== 22219.5 LDB: ============== END OF LOAD BALANCING =============== 22219.5 LDB: =============== DONE WITH MIGRATION ================ 22219.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22219.8 LDB: Largest compute 127 load 0.040409 is 13.6% of average load 0.297000 LDB: Average compute 0.010208 is 3.4% of average load 0.297000 LDB: TIME 22219.9 LOAD: AVG 0.297 MAX 0.321349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22219.9 LOAD: AVG 0.297 MAX 0.321349 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22219.9 LOAD: AVG 0.297 MAX 0.312796 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22219.9 LDB: =============== DONE WITH MIGRATION ================ 22219.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43541500 16.1488 -373.104 -298.195 -373.104 -222.361 -239.093 -298.195 -239.093 453.495 GPRESSURE: 43541500 136.469 -255.009 -262.805 -445.675 -29.3042 -245.683 -218.794 108.82 186.817 PRESSAVG: 43541500 39.2156 32.5091 -53.7774 32.5091 -67.8649 -11.4122 -53.7774 -11.4122 11.618 GPRESSAVG: 43541500 39.5674 34.2677 -53.4298 31.7607 -67.7359 -11.9125 -56.1761 -9.24641 12.7202 TIMING: 43541500 CPU: 22220.6, 0.0084209/step Wall: 22220.6, 0.0084209/step, 15.1073 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43541500 1866.6747 10534.9831 6838.1923 81.3525 -67540.3757 -799.3982 0.0000 0.0000 21810.3388 -27208.2325 308.2129 -49018.5713 -27046.6772 310.3474 82.4276 97.9939 310399.3623 -5.6771 -5.1494 PRESSURE: 43542000 -51.2717 -114.182 85.9412 -114.182 157.429 -135.335 85.9412 -135.335 -272.938 GPRESSURE: 43542000 70.261 -5.26078 120.619 -99.1389 331.688 -30.9344 -156.511 -138.63 -512.706 PRESSAVG: 43542000 2.01936 80.3962 36.3402 80.3962 -41.0268 -23.5888 36.3402 -23.5888 14.0742 GPRESSAVG: 43542000 2.5573 79.3968 36.0887 78.9322 -41.7256 -24.5689 36.3767 -23.165 14.0477 TIMING: 43542000 CPU: 22224.8, 0.0083587/step Wall: 22224.8, 0.00835871/step, 14.9946 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43542000 1861.2230 10450.0769 6834.4470 84.5044 -67833.6374 -650.7032 0.0000 0.0000 22154.7462 -27099.3431 313.0799 -49254.0893 -26931.1205 311.5659 -55.5935 -36.9188 310178.3469 -8.3111 -8.3735 PRESSURE: 43542500 387.897 81.6143 301.141 81.6143 -85.5611 9.22136 301.141 9.22136 167.55 GPRESSURE: 43542500 538.504 40.1553 530.795 -103.354 -235.968 10.702 -161.914 151.973 268.101 PRESSAVG: 43542500 -36.0969 11.7406 -8.05023 11.7406 31.8922 7.09933 -8.05023 7.09933 1.29111 GPRESSAVG: 43542500 -36.1434 9.88005 -7.38661 11.9255 33.5715 9.67354 -7.9737 10.0877 0.434339 TIMING: 43542500 CPU: 22229, 0.00840537/step Wall: 22229, 0.00840537/step, 15.0771 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43542500 1924.0196 10479.6728 6852.7613 76.4110 -67894.6859 -584.3795 0.0000 0.0000 22161.9717 -26984.2289 313.1820 -49146.2006 -26807.0152 312.2711 156.6287 190.2122 310602.6051 -0.9712 -0.7125 LDB: ============= START OF LOAD BALANCING ============== 22232.9 LDB: ============== END OF LOAD BALANCING =============== 22232.9 LDB: =============== DONE WITH MIGRATION ================ 22232.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22233.3 LDB: Largest compute 2960 load 0.039169 is 13.1% of average load 0.298128 LDB: Average compute 0.010290 is 3.5% of average load 0.298128 LDB: TIME 22233.3 LOAD: AVG 0.298128 MAX 0.32631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22233.3 LOAD: AVG 0.298128 MAX 0.32631 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22233.3 LOAD: AVG 0.298128 MAX 0.314202 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22233.3 LDB: =============== DONE WITH MIGRATION ================ 22233.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43543000 -364.541 -142.383 -47.9751 -142.383 -382.911 -75.0001 -47.9751 -75.0001 -89.5547 GPRESSURE: 43543000 -217.273 -58.879 -44.2308 -39.7065 -640.378 -137.234 -9.61292 16.008 47.0227 PRESSAVG: 43543000 56.1041 11.1415 -24.3254 11.1415 -41.8828 51.2446 -24.3254 51.2446 18.4551 GPRESSAVG: 43543000 56.0334 9.42412 -23.8426 9.73797 -41.2805 50.8239 -23.8115 49.0227 21.3299 TIMING: 43543000 CPU: 22233.3, 0.00847414/step Wall: 22233.3, 0.00847414/step, 15.1993 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43543000 1924.1399 10450.0027 6874.3191 81.7314 -67892.3039 -677.3435 0.0000 0.0000 21852.7252 -27386.7291 308.8119 -49239.4543 -27224.4209 310.7949 -279.0023 -270.2093 311133.8637 10.8922 12.0276 PRESSURE: 43543500 105.948 13.8037 257.953 13.8037 -141.381 -36.503 257.953 -36.503 -132.183 GPRESSURE: 43543500 254 -36.7002 177.192 28.2684 -211.577 -57.9274 246.878 35.978 -110.628 PRESSAVG: 43543500 82.1717 34.7651 -52.0008 34.7651 -110.506 67.2898 -52.0008 67.2898 -11.3537 GPRESSAVG: 43543500 82.6118 34.5238 -52.7058 34.7472 -110.07 66.7814 -52.0882 65.6495 -11.273 TIMING: 43543500 CPU: 22237.5, 0.00840942/step Wall: 22237.5, 0.00840942/step, 15.0821 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43543500 1871.3807 10399.4347 6828.6582 86.9070 -67822.0250 -642.6525 0.0000 0.0000 21851.5319 -27426.7651 308.7950 -49278.2970 -27259.9132 309.9701 -55.8720 -22.7352 310000.1857 -13.2295 -12.9105 PRESSURE: 43544000 52.3767 20.9079 408.052 20.9079 -514.892 31.7847 408.052 31.7847 -272.149 GPRESSURE: 43544000 69.4221 42.4953 413.499 51.0414 -569.373 100.498 464.298 100.935 -203.193 PRESSAVG: 43544000 72.7124 41.6724 40.4046 41.6724 -54.9394 77.4746 40.4046 77.4746 -20.5344 GPRESSAVG: 43544000 72.3079 44.8708 38.5958 41.2906 -53.828 78.716 40.271 77.9814 -20.3363 TIMING: 43544000 CPU: 22241.6, 0.00835361/step Wall: 22241.6, 0.00835361/step, 14.9808 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43544000 1863.9020 10262.8689 6822.6620 86.7484 -67524.3508 -807.9035 0.0000 0.0000 22010.0706 -27286.0025 311.0354 -49296.0731 -27110.6496 310.2014 -244.8883 -234.3812 311541.7234 -0.9205 -0.6188 LDB: ============= START OF LOAD BALANCING ============== 22246.4 LDB: ============== END OF LOAD BALANCING =============== 22246.4 LDB: =============== DONE WITH MIGRATION ================ 22246.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22246.7 LDB: Largest compute 754 load 0.041252 is 13.9% of average load 0.295769 LDB: Average compute 0.010194 is 3.4% of average load 0.295769 LDB: TIME 22246.7 LOAD: AVG 0.295769 MAX 0.318141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22246.7 LOAD: AVG 0.295769 MAX 0.318141 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22246.7 LOAD: AVG 0.295769 MAX 0.311375 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22246.7 LDB: =============== DONE WITH MIGRATION ================ 22246.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43544500 -570.485 423.815 153.959 423.815 -749.706 -38.1499 153.959 -38.1499 59.9089 GPRESSURE: 43544500 -548.768 430.671 234.858 268.807 -581.294 -101.856 84.541 -184.146 -28.5142 PRESSAVG: 43544500 -9.87852 98.9425 29.8605 98.9425 -21.9639 40.8469 29.8605 40.8469 18.9724 GPRESSAVG: 43544500 -11.2174 98.0479 29.8793 97.1699 -22.1306 41.6237 33.0408 37.8225 17.3936 TIMING: 43544500 CPU: 22245.8, 0.0083662/step Wall: 22245.8, 0.0083662/step, 15.0022 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43544500 1933.9301 10381.5285 6824.8281 68.4698 -67538.1174 -746.9256 0.0000 0.0000 21884.8650 -27191.4214 309.2661 -49076.2864 -27026.2307 310.5662 -420.0937 -386.1918 311662.0169 -4.2900 -5.3181 WRITING COORDINATES TO DCD FILE AT STEP 43545000 WRITING COORDINATES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43545000 -286.749 158.538 -364.18 158.538 199.25 -454.166 -364.18 -454.166 -833.93 GPRESSURE: 43545000 -240.477 -12.1023 -371.83 6.81578 104.203 -362.122 -361.27 -249.993 -681.886 PRESSAVG: 43545000 0.951383 27.8523 61.9942 27.8523 -36.5496 19.8297 61.9942 19.8297 34.9538 GPRESSAVG: 43545000 -0.777504 29.0725 61.6938 28.3886 -37.509 18.5107 61.0832 18.1503 35.5654 TIMING: 43545000 CPU: 22250, 0.00841993/step Wall: 22250, 0.00841993/step, 15.0974 hours remaining, 3845.140625 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: 43545000 1879.0667 10476.5169 6856.0855 85.2290 -67736.6602 -635.8291 0.0000 0.0000 21904.9369 -27170.6544 309.5497 -49075.5912 -27006.0994 311.0696 -307.1429 -272.7202 309899.8036 -0.2148 -0.9071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43545000 PRESSURE: 43545500 74.047 203.093 -95.9533 203.093 -446.087 -121.987 -95.9533 -121.987 -203.333 GPRESSURE: 43545500 181.948 233.111 37.7491 339.337 -585.492 -109.644 93.8845 -155.788 -153.684 PRESSAVG: 43545500 -2.65263 4.60891 34.0151 4.60891 -7.45799 54.194 34.0151 54.194 -8.7036 GPRESSAVG: 43545500 -1.68284 6.21828 32.5929 6.84322 -6.45843 55.2327 35.0484 56.6261 -7.55917 TIMING: 43545500 CPU: 22254.3, 0.00844518/step Wall: 22254.3, 0.00844518/step, 15.1415 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43545500 1882.3641 10294.0548 6821.6290 74.8777 -67937.8121 -523.4321 0.0000 0.0000 21835.7927 -27552.5259 308.5726 -49388.3186 -27374.7227 309.2711 -191.7909 -185.7429 309448.1057 -6.2714 -5.2335 LDB: ============= START OF LOAD BALANCING ============== 22259.9 LDB: ============== END OF LOAD BALANCING =============== 22259.9 LDB: =============== DONE WITH MIGRATION ================ 22259.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22260.2 LDB: Largest compute 754 load 0.042032 is 14.2% of average load 0.297041 LDB: Average compute 0.010211 is 3.4% of average load 0.297041 LDB: TIME 22260.2 LOAD: AVG 0.297041 MAX 0.323076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22260.2 LOAD: AVG 0.297041 MAX 0.323076 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22260.2 LOAD: AVG 0.297041 MAX 0.313314 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22260.2 LDB: =============== DONE WITH MIGRATION ================ 22260.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43546000 -693.652 83.8115 -203.565 83.8115 -438.611 246.303 -203.565 246.303 -347.351 GPRESSURE: 43546000 -548.415 169.504 -288.254 -22.7097 -403.513 307.132 -61.6728 319.616 -389.43 PRESSAVG: 43546000 22.2385 31.3553 -58.569 31.3553 -42.9509 -2.9077 -58.569 -2.9077 9.80132 GPRESSAVG: 43546000 23.5824 31.2087 -57.782 33.2393 -41.4535 -1.28938 -60.2503 -1.63987 11.7839 TIMING: 43546000 CPU: 22258.5, 0.00845256/step Wall: 22258.5, 0.00845256/step, 15.1536 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43546000 1873.4440 10487.7565 6827.7948 87.2712 -67623.1698 -631.2504 0.0000 0.0000 22142.9137 -26835.2400 312.9127 -48978.1536 -26664.4765 310.9066 -493.2047 -447.1193 312427.3775 -3.6370 -2.0291 PRESSURE: 43546500 -123.333 -37.3644 -125.428 -37.3644 -205.992 -156.23 -125.428 -156.23 336.672 GPRESSURE: 43546500 108.988 -183.152 -259.411 -109.219 -227.779 -185.397 -89.3413 -101.593 138.909 PRESSAVG: 43546500 88.869 64.1701 -41.8631 64.1701 -29.1407 4.05174 -41.8631 4.05174 42.207 GPRESSAVG: 43546500 88.6667 62.4216 -41.5118 62.5585 -28.8525 4.67612 -44.9099 6.25151 42.4502 TIMING: 43546500 CPU: 22262.7, 0.00841501/step Wall: 22262.7, 0.00841501/step, 15.0851 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43546500 1883.3914 10310.3065 6849.6537 94.1785 -67710.6947 -612.1073 0.0000 0.0000 22105.1977 -27080.0741 312.3797 -49185.2718 -26908.3022 312.3711 2.4489 6.7060 309850.7892 33.9784 34.0881 PRESSURE: 43547000 410.064 334.342 322.226 334.342 91.4386 -98.2441 322.226 -98.2441 -87.6869 GPRESSURE: 43547000 382.03 263.74 243.447 197.941 162.105 -116.813 210.783 -239.445 -86.6085 PRESSAVG: 43547000 -7.31985 41.2347 -31.6802 41.2347 -69.533 4.01864 -31.6802 4.01864 -8.98556 GPRESSAVG: 43547000 -7.59419 44.1637 -30.6562 42.415 -68.9453 3.31442 -30.2552 5.82356 -9.98762 TIMING: 43547000 CPU: 22266.9, 0.00844037/step Wall: 22266.9, 0.00844037/step, 15.1294 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43547000 1832.8824 10376.1320 6855.4736 95.6974 -67894.5073 -462.1420 0.0000 0.0000 21867.2531 -27329.2109 309.0172 -49196.4640 -27159.2284 310.5745 137.9387 152.5087 310675.8759 -28.6128 -28.8424 PRESSURE: 43547500 215.925 -353.073 -37.0332 -353.073 523.043 -161.035 -37.0332 -161.035 -191.011 GPRESSURE: 43547500 378.876 -466.948 -18.7901 -357.795 566.824 -72.2926 -77.3352 -17.2821 -299.276 PRESSAVG: 43547500 5.01507 -17.0872 -74.5672 -17.0872 24.2401 3.495 -74.5672 3.495 -3.00975 GPRESSAVG: 43547500 5.47039 -18.6018 -73.8793 -19.7352 25.1681 3.97199 -74.9495 2.86258 -2.97409 TIMING: 43547500 CPU: 22271.1, 0.00842393/step Wall: 22271.1, 0.00842393/step, 15.0987 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43547500 1866.3036 10441.3134 6826.6619 78.1353 -67980.3614 -269.3622 0.0000 0.0000 21794.5529 -27242.7564 307.9898 -49037.3093 -27086.1097 310.1406 182.6523 215.4747 310645.8234 8.7485 9.2215 LDB: ============= START OF LOAD BALANCING ============== 22273.4 LDB: ============== END OF LOAD BALANCING =============== 22273.4 LDB: =============== DONE WITH MIGRATION ================ 22273.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22273.7 LDB: Largest compute 754 load 0.039373 is 13.3% of average load 0.296668 LDB: Average compute 0.010209 is 3.4% of average load 0.296668 LDB: TIME 22273.7 LOAD: AVG 0.296668 MAX 0.319248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22273.7 LOAD: AVG 0.296668 MAX 0.319248 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22273.7 LOAD: AVG 0.296668 MAX 0.312716 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22273.7 LDB: =============== DONE WITH MIGRATION ================ 22273.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43548000 50.2598 43.3396 -402.142 43.3396 -159.884 -3.12651 -402.142 -3.12651 190.299 GPRESSURE: 43548000 211.634 129.922 -325.283 -138.762 -265.788 15.9922 -320.668 -23.8447 198.977 PRESSAVG: 43548000 4.48832 36.0217 -85.6119 36.0217 -41.5332 12.7187 -85.6119 12.7187 39.7274 GPRESSAVG: 43548000 4.63867 37.1684 -84.2934 36.6066 -39.4691 11.5062 -86.0643 10.7954 39.1458 TIMING: 43548000 CPU: 22275.3, 0.00843389/step Wall: 22275.3, 0.00843389/step, 15.1154 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43548000 1809.3650 10211.7572 6792.7150 76.1695 -67822.9582 -546.8065 0.0000 0.0000 21990.2271 -27489.5309 310.7550 -49479.7580 -27315.7587 308.7899 26.8918 48.2742 311230.0706 0.8942 1.4385 PRESSURE: 43548500 -779.747 -437.403 -64.8162 -437.403 -147.184 205.331 -64.8162 205.331 -173.06 GPRESSURE: 43548500 -622.883 -456.373 -11.6219 -427.297 -287.532 182.957 -48.1032 -137.802 -112.435 PRESSAVG: 43548500 -47.3768 -64.36 -65.933 -64.36 -3.00564 51.5055 -65.933 51.5055 24.668 GPRESSAVG: 43548500 -45.0165 -62.5835 -67.0048 -64.2223 -5.48359 52.0303 -65.2268 51.3648 24.7907 TIMING: 43548500 CPU: 22279.6, 0.00843269/step Wall: 22279.6, 0.00843269/step, 15.1121 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43548500 1867.5930 10282.1750 6874.4462 98.3635 -67651.9117 -742.3471 0.0000 0.0000 22009.6180 -27262.0631 311.0290 -49271.6811 -27082.7742 309.1392 -366.6637 -340.9500 311299.5502 -8.5715 -8.5698 PRESSURE: 43549000 -125.373 121.729 -162.859 121.729 383.421 -626.79 -162.859 -626.79 870.584 GPRESSURE: 43549000 -22.6041 91.4988 41.1678 -46.893 273.075 -604.237 -178.058 -368.317 845.852 PRESSAVG: 43549000 -55.3108 8.47432 -53.6015 8.47432 -8.22138 23.4436 -53.6015 23.4436 15.0747 GPRESSAVG: 43549000 -54.9864 9.81036 -51.8858 9.53658 -7.95896 24.5343 -54.3808 26.1274 15.1263 TIMING: 43549000 CPU: 22283.8, 0.00841895/step Wall: 22283.8, 0.00841896/step, 15.0863 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43549000 1846.6418 10274.7280 6808.9791 81.5950 -67811.4219 -637.3521 0.0000 0.0000 22000.2923 -27436.5379 310.8972 -49436.8301 -27256.8417 309.3681 376.2106 365.4409 310068.8093 -16.1525 -15.9397 LDB: ============= START OF LOAD BALANCING ============== 22286.8 LDB: ============== END OF LOAD BALANCING =============== 22286.8 LDB: =============== DONE WITH MIGRATION ================ 22286.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22287.2 LDB: Largest compute 754 load 0.038265 is 12.9% of average load 0.297564 LDB: Average compute 0.010214 is 3.4% of average load 0.297564 LDB: TIME 22287.2 LOAD: AVG 0.297564 MAX 0.318982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22287.2 LOAD: AVG 0.297564 MAX 0.318982 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22287.2 LOAD: AVG 0.297564 MAX 0.313741 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22287.2 LDB: =============== DONE WITH MIGRATION ================ 22287.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43549500 -738.251 240.7 71.3977 240.7 130.164 294.975 71.3977 294.975 -129.748 GPRESSURE: 43549500 -679.621 182.912 3.5667 134.907 8.19598 281.514 178.272 331.821 -14.6855 PRESSAVG: 43549500 -25.3596 55.0362 -15.65 55.0362 -16.7239 41.9408 -15.65 41.9408 12.1801 GPRESSAVG: 43549500 -25.3253 55.862 -16.2498 55.4002 -17.4311 41.1086 -11.9408 43.2634 12.025 TIMING: 43549500 CPU: 22288, 0.00840409/step Wall: 22288, 0.00840408/step, 15.0585 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43549500 1855.3085 10217.4454 6833.2801 85.2681 -67696.8757 -650.9597 0.0000 0.0000 21945.9517 -27410.5816 310.1293 -49356.5333 -27232.7312 310.7458 -245.9448 -228.7035 310917.8806 -9.9678 -10.2438 WRITING COORDINATES TO DCD FILE AT STEP 43550000 WRITING COORDINATES TO RESTART FILE AT STEP 43550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43550000 -207.891 -93.5402 49.201 -93.5402 -30.4224 62.5604 49.201 62.5604 -20.3257 GPRESSURE: 43550000 -69.2989 -184.483 74.0023 -96.2811 -30.7919 17.6655 -9.23515 298.38 -96.8345 PRESSAVG: 43550000 -24.0765 63.0463 -71.81 63.0463 68.343 27.7934 -71.81 27.7934 -13.9712 GPRESSAVG: 43550000 -22.9551 61.3964 -69.3133 63.9198 66.6272 26.7731 -71.8125 29.8307 -13.9376 TIMING: 43550000 CPU: 22292.2, 0.00843024/step Wall: 22292.2, 0.00843024/step, 15.1042 hours remaining, 3845.140625 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: 43550000 1816.1005 10379.1531 6785.6737 77.9199 -67759.6984 -663.1561 0.0000 0.0000 22097.6668 -27266.3405 312.2733 -49364.0073 -27086.2582 309.8078 -86.2131 -65.6418 310936.6353 10.0984 9.9115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43550000 PRESSURE: 43550500 -120.174 0.0130142 -192.442 0.0130142 245.969 -277.923 -192.442 -277.923 141.266 GPRESSURE: 43550500 -131.867 -11.5129 -178.166 65.5109 307.794 -150.1 -216.078 -181.086 155.226 PRESSAVG: 43550500 -22.0956 -1.56982 38.8447 -1.56982 50.2284 -22.118 38.8447 -22.118 2.90145 GPRESSAVG: 43550500 -22.9638 -1.72089 38.6076 -0.746514 49.8669 -21.6892 40.533 -22.8143 2.73202 TIMING: 43550500 CPU: 22296.4, 0.0084716/step Wall: 22296.4, 0.0084716/step, 15.1771 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43550500 1900.6075 10339.3751 6894.6826 76.3611 -67567.6286 -732.5808 0.0000 0.0000 22031.9184 -27057.2647 311.3442 -49089.1831 -26882.4638 309.7678 89.0207 110.3843 310460.1280 10.3448 9.8784 LDB: ============= START OF LOAD BALANCING ============== 22300.3 LDB: ============== END OF LOAD BALANCING =============== 22300.3 LDB: =============== DONE WITH MIGRATION ================ 22300.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22300.7 LDB: Largest compute 132 load 0.040016 is 13.5% of average load 0.297174 LDB: Average compute 0.010236 is 3.4% of average load 0.297174 LDB: TIME 22300.7 LOAD: AVG 0.297174 MAX 0.318931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22300.7 LOAD: AVG 0.297174 MAX 0.318931 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22300.7 LOAD: AVG 0.297174 MAX 0.31334 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22300.7 LDB: =============== DONE WITH MIGRATION ================ 22300.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43551000 -279.609 -391.246 -408.475 -391.246 -107.653 -90.6318 -408.475 -90.6318 323.15 GPRESSURE: 43551000 -122.937 -266.741 -528.232 -182.478 -121.497 -148.699 -270.515 76.0961 226.199 PRESSAVG: 43551000 8.16911 -9.72787 5.8939 -9.72787 1.65349 -27.8779 5.8939 -27.8779 8.36992 GPRESSAVG: 43551000 10.002 -6.04271 5.40656 -8.3783 1.66063 -27.3949 7.25868 -26.2267 7.11795 TIMING: 43551000 CPU: 22300.7, 0.00847645/step Wall: 22300.7, 0.00847645/step, 15.1846 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43551000 1864.3619 10300.4326 6777.0203 75.0545 -67646.8756 -650.4995 0.0000 0.0000 21841.2206 -27439.2851 308.6493 -49280.5057 -27273.5348 309.9347 -21.3706 -6.0787 310915.3922 6.0642 6.2602 PRESSURE: 43551500 32.207 39.831 -85.8755 39.831 -8.79826 -567.969 -85.8755 -567.969 200.692 GPRESSURE: 43551500 66.9817 -105.706 13.0421 -108.909 31.3706 -720.224 -111.963 -575.778 278.68 PRESSAVG: 43551500 -14.286 29.649 3.56696 29.649 -50.3264 -66.0717 3.56696 -66.0717 -15.8928 GPRESSAVG: 43551500 -15.7071 27.5495 5.73794 27.7833 -48.2885 -66.5469 2.53047 -66.706 -14.9283 TIMING: 43551500 CPU: 22304.9, 0.00842204/step Wall: 22304.9, 0.00842204/step, 15.086 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43551500 1907.0950 10491.5850 6836.1369 78.7105 -67727.7114 -654.3431 0.0000 0.0000 21887.3721 -27181.1551 309.3015 -49068.5271 -27018.3190 309.9312 74.7002 125.6774 310799.7514 -26.8351 -26.3079 PRESSURE: 43552000 -340.831 -16.2304 264.993 -16.2304 70.3145 267.447 264.993 267.447 49.1266 GPRESSURE: 43552000 -387.314 -4.32704 203.957 -124.695 87.0283 133.492 65.3833 143.404 145.491 PRESSAVG: 43552000 -60.467 -26.1839 -1.0288 -26.1839 93.2223 73.1887 -1.0288 73.1887 6.60912 GPRESSAVG: 43552000 -61.8915 -25.4872 -0.875547 -26.5599 94.0593 71.3067 -1.74667 72.9788 6.12842 TIMING: 43552000 CPU: 22309, 0.00834246/step Wall: 22309, 0.00834246/step, 14.9423 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43552000 1859.6169 10278.9540 6833.7594 80.5480 -67829.7274 -659.1438 0.0000 0.0000 22089.7760 -27346.2169 312.1618 -49435.9930 -27166.8067 311.0243 -73.7965 -51.5982 310673.7151 13.1215 12.7654 LDB: ============= START OF LOAD BALANCING ============== 22313.8 LDB: ============== END OF LOAD BALANCING =============== 22313.8 LDB: =============== DONE WITH MIGRATION ================ 22313.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22314.1 LDB: Largest compute 90 load 0.039464 is 13.2% of average load 0.298207 LDB: Average compute 0.010230 is 3.4% of average load 0.298207 LDB: TIME 22314.1 LOAD: AVG 0.298207 MAX 0.32275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22314.1 LOAD: AVG 0.298207 MAX 0.32275 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22314.1 LOAD: AVG 0.298207 MAX 0.313788 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22314.1 LDB: =============== DONE WITH MIGRATION ================ 22314.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43552500 271.405 292.185 61.9682 292.185 321.286 -53.8577 61.9682 -53.8577 558.663 GPRESSURE: 43552500 424.612 159.831 109.218 158.263 218.18 54.8202 54.5996 -60.598 577.649 PRESSAVG: 43552500 -66.9106 23.1552 -40.7054 23.1552 78.0614 60.4645 -40.7054 60.4645 -20.7631 GPRESSAVG: 43552500 -66.7915 23.8683 -39.4024 23.0196 75.9909 60.297 -40.419 61.0902 -19.8387 TIMING: 43552500 CPU: 22313.2, 0.00835171/step Wall: 22313.2, 0.00835171/step, 14.9577 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43552500 1838.9009 10361.4140 6809.6350 89.0586 -67826.4289 -580.4095 0.0000 0.0000 21861.5338 -27446.2961 308.9364 -49307.8299 -27277.7191 310.0527 383.7849 406.8136 310993.0140 -3.2041 -3.5464 PRESSURE: 43553000 -380.471 81.4174 322.206 81.4174 -345.401 -286.086 322.206 -286.086 -229.836 GPRESSURE: 43553000 -422.988 -91.0752 375.206 -7.37102 -384.057 -341.829 175.055 -373.778 -106.521 PRESSAVG: 43553000 -0.0593982 67.73 -36.7271 67.73 -45.4775 -16.7216 -36.7271 -16.7216 15.0763 GPRESSAVG: 43553000 1.09922 68.8613 -37.7641 69.843 -45.6122 -17.7685 -36.398 -18.9126 13.6794 TIMING: 43553000 CPU: 22317.4, 0.00838353/step Wall: 22317.4, 0.00838353/step, 15.0135 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43553000 1880.5928 10330.8666 6813.9526 80.6350 -67791.9130 -632.5159 0.0000 0.0000 21950.9672 -27367.4148 310.2002 -49318.3820 -27188.0204 309.6921 -318.5691 -304.5221 310845.8833 -10.1536 -10.2779 PRESSURE: 43553500 -364.598 -102.498 -476.87 -102.498 -46.2833 -10.8806 -476.87 -10.8806 574.24 GPRESSURE: 43553500 -324.181 -85.0438 -272.46 -127.311 -57.8266 17.6356 -412.598 72.5323 609.891 PRESSAVG: 43553500 52.4903 13.3564 -1.90712 13.3564 -37.2038 0.273371 -1.90712 0.273371 3.87153 GPRESSAVG: 43553500 51.7342 9.91624 -2.03935 13.0495 -38.9477 1.40218 -2.2828 0.222061 4.96767 TIMING: 43553500 CPU: 22321.6, 0.00840142/step Wall: 22321.6, 0.00840142/step, 15.0444 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43553500 1829.2398 10284.9564 6821.9501 84.2640 -67677.7593 -669.5930 0.0000 0.0000 21845.9703 -27480.9716 308.7164 -49326.9419 -27297.9629 309.0991 54.4530 75.9610 312411.8197 6.3860 5.9181 LDB: ============= START OF LOAD BALANCING ============== 22327.2 LDB: ============== END OF LOAD BALANCING =============== 22327.2 LDB: =============== DONE WITH MIGRATION ================ 22327.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22327.5 LDB: Largest compute 144 load 0.041316 is 13.9% of average load 0.297170 LDB: Average compute 0.010231 is 3.4% of average load 0.297170 LDB: TIME 22327.5 LOAD: AVG 0.29717 MAX 0.320218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22327.5 LOAD: AVG 0.29717 MAX 0.320218 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22327.5 LOAD: AVG 0.29717 MAX 0.312682 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22327.5 LDB: =============== DONE WITH MIGRATION ================ 22327.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43554000 -146.706 217.698 -88.838 217.698 112.45 296.907 -88.838 296.907 -198.624 GPRESSURE: 43554000 -118.02 236.3 -138.85 128.894 81.2662 161.146 -219.447 405.794 -131.244 PRESSAVG: 43554000 15.7169 45.4983 -4.53062 45.4983 -36.0603 2.08202 -4.53062 2.08202 56.7439 GPRESSAVG: 43554000 15.2104 46.5992 -5.13863 46.3028 -36.5285 2.62567 -4.92846 2.14665 54.9633 TIMING: 43554000 CPU: 22325.8, 0.00843334/step Wall: 22325.8, 0.00843334/step, 15.1004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43554000 1894.6671 10337.5354 6850.6613 73.0303 -67641.4945 -671.1431 0.0000 0.0000 21804.6244 -27352.1191 308.1322 -49156.7435 -27176.2661 309.0455 -77.6268 -55.9994 311285.5934 12.1335 11.2151 PRESSURE: 43554500 139.533 -26.8614 325.75 -26.8614 421.907 245.537 325.75 245.537 433.089 GPRESSURE: 43554500 187.719 -102.696 360.01 -148.01 533.749 340.086 168.903 104.482 387.379 PRESSAVG: 43554500 2.32909 70.9746 -12.9848 70.9746 35.9778 10.8698 -12.9848 10.8698 7.63849 GPRESSAVG: 43554500 1.96637 71.6284 -11.8454 70.5965 35.7047 9.10879 -13.1104 13.3205 7.12552 TIMING: 43554500 CPU: 22330, 0.00837871/step Wall: 22330, 0.00837871/step, 15.0014 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43554500 1884.9453 10431.5233 6889.9228 78.7967 -67718.8700 -637.7687 0.0000 0.0000 21790.9828 -27280.4679 307.9394 -49071.4506 -27111.4341 310.3465 331.5096 369.6158 310672.9382 15.3151 14.9322 WRITING COORDINATES TO DCD FILE AT STEP 43555000 WRITING COORDINATES TO RESTART FILE AT STEP 43555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43555000 -491.485 -104.758 211.949 -104.758 275.148 -74.4459 211.949 -74.4459 326.513 GPRESSURE: 43555000 -205.219 -61.1658 227.551 -10.9266 175.151 -31.7726 36.9563 -242.187 240.572 PRESSAVG: 43555000 11.1131 32.6984 -39.2521 32.6984 96.7215 -1.54729 -39.2521 -1.54729 -35.1151 GPRESSAVG: 43555000 10.0396 32.8767 -39.3561 31.2806 96.1455 -2.51352 -39.1111 -2.85344 -33.2488 TIMING: 43555000 CPU: 22334.2, 0.00839107/step Wall: 22334.2, 0.00839107/step, 15.0223 hours remaining, 3845.140625 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: 43555000 1836.6739 10418.0930 6870.9810 80.5872 -67827.6367 -553.6591 0.0000 0.0000 21923.8380 -27251.1227 309.8168 -49174.9607 -27082.0508 309.9767 36.7252 70.1678 309987.9554 24.2398 24.3121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43555000 PRESSURE: 43555500 -589.123 -108.259 601.373 -108.259 -212.834 -503.671 601.373 -503.671 -108.702 GPRESSURE: 43555500 -515.698 -73.1227 475.662 -190.402 -234.343 -447.092 669.618 -233.34 -178.842 PRESSAVG: 43555500 1.3591 17.2532 9.86416 17.2532 34.4053 -10.8055 9.86416 -10.8055 45.6041 GPRESSAVG: 43555500 3.18105 18.1564 8.79875 17.198 34.3626 -11.0309 9.19306 -10.9936 44.6691 TIMING: 43555500 CPU: 22338.4, 0.00836481/step Wall: 22338.4, 0.00836481/step, 14.9742 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43555500 1892.3772 10454.4875 6835.9778 80.1099 -67536.1479 -807.2755 0.0000 0.0000 22037.5142 -27042.9568 311.4232 -49080.4709 -26878.7220 310.8575 -303.5530 -309.6273 310349.7762 27.1228 27.4043 LDB: ============= START OF LOAD BALANCING ============== 22340.6 LDB: ============== END OF LOAD BALANCING =============== 22340.6 LDB: =============== DONE WITH MIGRATION ================ 22340.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22341 LDB: Largest compute 144 load 0.041666 is 14.0% of average load 0.297403 LDB: Average compute 0.010229 is 3.4% of average load 0.297403 LDB: TIME 22341 LOAD: AVG 0.297403 MAX 0.320471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22341 LOAD: AVG 0.297403 MAX 0.320471 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22341 LOAD: AVG 0.297403 MAX 0.313314 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22341 LDB: =============== DONE WITH MIGRATION ================ 22341 Info: useSync: 1 useProxySync: 0 PRESSURE: 43556000 -59.3387 -189.061 179.019 -189.061 328.096 -92.2029 179.019 -92.2029 -129.796 GPRESSURE: 43556000 26.6762 -159.479 -21.9961 -31.2351 413.786 -83.0165 63.6629 122.638 -229.765 PRESSAVG: 43556000 141.961 113.131 -21.9886 113.131 -109.649 25.9709 -21.9886 25.9709 -12.9861 GPRESSAVG: 43556000 139.47 112.74 -19.8759 111.738 -108.03 27.8686 -23.1319 25.1381 -12.0451 TIMING: 43556000 CPU: 22342.6, 0.0084218/step Wall: 22342.6, 0.0084218/step, 15.075 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43556000 1900.1938 10373.5000 6758.8722 87.6314 -67684.3172 -628.0421 0.0000 0.0000 21895.0632 -27297.0987 309.4102 -49192.1619 -27121.2846 310.6859 46.3202 70.2323 310117.8703 6.4419 6.4648 PRESSURE: 43556500 -129.033 -134.727 -125.31 -134.727 385.952 -18.4145 -125.31 -18.4145 -469.498 GPRESSURE: 43556500 -164.743 -147.208 -96.6526 -251.95 434.964 55.1045 -442.487 -117.574 -424.764 PRESSAVG: 43556500 31.9267 99.6436 -42.9514 99.6436 -70.87 18.5701 -42.9514 18.5701 1.46909 GPRESSAVG: 43556500 32.1189 99.8127 -42.196 99.1051 -70.7085 20.1553 -42.6956 18.4941 2.08863 TIMING: 43556500 CPU: 22346.8, 0.00839859/step Wall: 22346.8, 0.00839859/step, 15.0323 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43556500 1845.3999 10397.9886 6805.7741 90.9916 -67595.8006 -741.9749 0.0000 0.0000 21779.7305 -27417.8906 307.7804 -49197.6211 -27241.0181 309.9928 -70.8598 -51.5144 311171.6715 -12.4914 -12.1670 PRESSURE: 43557000 -67.0736 -303.028 13.4788 -303.028 -220.469 0.601564 13.4788 0.601564 -367.324 GPRESSURE: 43557000 -47.1905 -286.136 -103.819 -321.125 -249.472 -10.7025 -124.313 31.7096 -335.016 PRESSAVG: 43557000 27.6451 63.6064 18.1748 63.6064 -18.2515 21.9314 18.1748 21.9314 6.41788 GPRESSAVG: 43557000 27.0937 62.5081 19.0278 63.8696 -19.1135 20.8603 18.3795 21.1809 4.36241 TIMING: 43557000 CPU: 22351, 0.00837113/step Wall: 22351, 0.00837113/step, 14.982 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43557000 1867.6319 10429.8690 6799.0369 87.2854 -67732.9012 -579.9880 0.0000 0.0000 21889.4533 -27239.6125 309.3309 -49129.0658 -27064.8266 310.1217 -218.2889 -210.5594 311289.3919 5.2705 4.1142 LDB: ============= START OF LOAD BALANCING ============== 22354.1 LDB: ============== END OF LOAD BALANCING =============== 22354.1 LDB: =============== DONE WITH MIGRATION ================ 22354.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22354.4 LDB: Largest compute 127 load 0.038650 is 13.0% of average load 0.297143 LDB: Average compute 0.010210 is 3.4% of average load 0.297143 LDB: TIME 22354.4 LOAD: AVG 0.297143 MAX 0.320567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22354.4 LOAD: AVG 0.297143 MAX 0.320567 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22354.4 LOAD: AVG 0.297143 MAX 0.313414 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22354.4 LDB: =============== DONE WITH MIGRATION ================ 22354.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43557500 -204.638 206.079 151.467 206.079 69.8228 -18.8138 151.467 -18.8138 -566.824 GPRESSURE: 43557500 -231.81 222.78 60.2956 151.566 195.44 -166.921 192.932 -59.7519 -576.487 PRESSAVG: 43557500 23.3754 36.4486 12.5175 36.4486 -22.23 61.8139 12.5175 61.8139 -8.10898 GPRESSAVG: 43557500 23.8027 37.3981 12.5908 37.1491 -23.8879 62.2708 13.5127 61.0847 -7.84905 TIMING: 43557500 CPU: 22355.2, 0.0084133/step Wall: 22355.2, 0.0084133/step, 15.0563 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43557500 1912.8952 10439.7537 6882.7344 86.2272 -67823.8504 -599.7688 0.0000 0.0000 21907.5510 -27194.4578 309.5867 -49102.0088 -27030.0521 310.5677 -233.8799 -204.2856 310665.9696 -2.3212 -2.6447 PRESSURE: 43558000 -264.94 -224.287 -216.668 -224.287 378.075 631.244 -216.668 631.244 830.406 GPRESSURE: 43558000 -174.932 96.4003 -103.892 -108.229 390.02 568.937 -247.96 732.978 754.891 PRESSAVG: 43558000 -3.81279 12.5869 27.0418 12.5869 -8.75048 32.0293 27.0418 32.0293 -2.79185 GPRESSAVG: 43558000 -5.25464 13.4234 27.3465 15.0821 -9.04447 31.8826 28.3063 33.8435 -3.02311 TIMING: 43558000 CPU: 22359.4, 0.0083785/step Wall: 22359.4, 0.0083785/step, 14.9929 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43558000 1854.4056 10380.2004 6824.8610 75.1813 -67571.8560 -702.4895 0.0000 0.0000 22032.2917 -27107.4056 311.3494 -49139.6973 -26945.6317 311.0687 314.5138 323.3260 310758.9408 -5.1184 -5.7741 PRESSURE: 43558500 -506.335 -44.1793 -14.163 -44.1793 -413.027 290.598 -14.163 290.598 -83.5317 GPRESSURE: 43558500 -554.993 -28.5352 149.721 -45.8762 -145.205 395.117 -58.6719 362.281 -227.836 PRESSAVG: 43558500 -20.2069 54.6635 -2.77579 54.6635 -50.2621 53.3988 -2.77579 53.3988 26.3821 GPRESSAVG: 43558500 -19.9255 53.2324 -2.02121 53.9696 -47.7832 54.1816 -2.77499 55.6805 27.1528 TIMING: 43558500 CPU: 22363.6, 0.00834854/step Wall: 22363.6, 0.00834854/step, 14.9381 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43558500 1902.4582 10451.1133 6779.2524 81.5327 -67371.6015 -712.6520 0.0000 0.0000 22016.0199 -26853.8772 311.1195 -48869.8970 -26689.4683 311.5835 -334.2979 -309.3448 311925.7421 -14.6956 -13.5186 LDB: ============= START OF LOAD BALANCING ============== 22367.5 LDB: ============== END OF LOAD BALANCING =============== 22367.5 LDB: =============== DONE WITH MIGRATION ================ 22367.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22367.8 LDB: Largest compute 754 load 0.039088 is 13.2% of average load 0.296047 LDB: Average compute 0.010166 is 3.4% of average load 0.296047 LDB: TIME 22367.8 LOAD: AVG 0.296047 MAX 0.326524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22367.8 LOAD: AVG 0.296047 MAX 0.326524 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22367.8 LOAD: AVG 0.296047 MAX 0.312088 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22367.8 LDB: =============== DONE WITH MIGRATION ================ 22367.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43559000 -70.7379 235.71 64.5315 235.71 -246.421 696.53 64.5315 696.53 -388.647 GPRESSURE: 43559000 -9.80348 125.945 97.4586 180.415 -225.464 525.692 -106.858 660.63 -373.267 PRESSAVG: 43559000 -17.5459 -5.62823 2.5722 -5.62823 12.7664 79.7388 2.5722 79.7388 -20.0914 GPRESSAVG: 43559000 -15.5416 -5.24703 1.60059 -7.38555 12.6173 79.2876 2.00247 81.0627 -19.8552 TIMING: 43559000 CPU: 22367.7, 0.00835244/step Wall: 22367.7, 0.00835244/step, 14.9439 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43559000 1860.8006 10274.7829 6782.7604 74.3473 -67667.1005 -687.0363 0.0000 0.0000 22033.2109 -27328.2346 311.3624 -49361.4456 -27154.2699 310.3793 -235.2687 -202.8447 311030.5645 -8.2903 -7.5932 PRESSURE: 43559500 302.688 359.612 -161.072 359.612 145.772 -191.625 -161.072 -191.625 -694.567 GPRESSURE: 43559500 314.59 216.401 -168.539 381.902 172.657 -84.421 37.5877 -217.036 -663.129 PRESSAVG: 43559500 1.82668 33.3918 -77.9962 33.3918 14.8865 55.4522 -77.9962 55.4522 -7.29181 GPRESSAVG: 43559500 -0.246465 33.6257 -77.3221 35.9344 15.55 55.4664 -76.5576 53.3616 -7.0208 TIMING: 43559500 CPU: 22371.9, 0.00836646/step Wall: 22371.9, 0.00836646/step, 14.9678 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43559500 1849.1045 10288.4461 6820.4639 83.7666 -67836.4869 -541.5234 0.0000 0.0000 21945.2200 -27391.0091 310.1190 -49336.2292 -27220.8209 309.8079 -82.0357 -58.6272 311177.0135 3.1405 2.7609 WRITING COORDINATES TO DCD FILE AT STEP 43560000 WRITING COORDINATES TO RESTART FILE AT STEP 43560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43560000 687.693 -177.748 -33.0944 -177.748 -314.245 101.338 -33.0944 101.338 -141.205 GPRESSURE: 43560000 556.938 -177.781 -70.0055 -354.159 -120.148 30.1813 -200.493 8.87482 -174.061 PRESSAVG: 43560000 34.1929 12.0066 -22.988 12.0066 36.572 20.0006 -22.988 20.0006 0.356189 GPRESSAVG: 43560000 31.6478 8.4884 -23.6184 10.9959 37.7919 19.1018 -24.0968 20.9678 0.0498756 TIMING: 43560000 CPU: 22376.1, 0.00834773/step Wall: 22376.1, 0.00834773/step, 14.9332 hours remaining, 3845.140625 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: 43560000 1945.2860 10421.9715 6774.3501 75.1350 -67693.7501 -557.7357 0.0000 0.0000 22053.2174 -26981.5257 311.6452 -49034.7432 -26817.9909 310.5371 77.4144 87.5761 310989.3979 23.7070 23.1632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43560000 LDB: ============= START OF LOAD BALANCING ============== 22380.8 LDB: ============== END OF LOAD BALANCING =============== 22380.8 LDB: =============== DONE WITH MIGRATION ================ 22380.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22381.2 LDB: Largest compute 144 load 0.038695 is 13.0% of average load 0.297193 LDB: Average compute 0.010246 is 3.4% of average load 0.297193 LDB: TIME 22381.2 LOAD: AVG 0.297193 MAX 0.319803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22381.2 LOAD: AVG 0.297193 MAX 0.319803 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22381.2 LOAD: AVG 0.297193 MAX 0.312943 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22381.2 LDB: =============== DONE WITH MIGRATION ================ 22381.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43560500 -25.961 258.34 -198.85 258.34 -159.564 -28.4707 -198.85 -28.4707 -274.117 GPRESSURE: 43560500 -4.73622 222.088 -102.944 263.919 -67.222 -70.7987 -211.937 -155.604 -318.066 PRESSAVG: 43560500 4.98068 -22.5912 25.8654 -22.5912 -14.4719 74.5695 25.8654 74.5695 -16.5818 GPRESSAVG: 43560500 3.80209 -24.1378 25.6867 -23.3376 -15.3287 75.0683 25.0076 74.084 -16.2535 TIMING: 43560500 CPU: 22380.3, 0.00839676/step Wall: 22380.3, 0.00839676/step, 15.0197 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43560500 1877.6899 10472.7383 6833.9599 77.3108 -67808.1447 -608.3280 0.0000 0.0000 22187.3401 -26967.4338 313.5405 -49154.7738 -26792.9759 312.0683 -153.2141 -130.0082 309556.8876 -8.6910 -9.2600 PRESSURE: 43561000 114.868 193.157 154.712 193.157 123.405 -79.6978 154.712 -79.6978 253.567 GPRESSURE: 43561000 163.393 227.167 -28.6455 215.601 131.503 -65.3416 52.1854 -89.6865 230.578 PRESSAVG: 43561000 -37.7517 27.83 -37.2816 27.83 -2.98629 -30.8611 -37.2816 -30.8611 31.6331 GPRESSAVG: 43561000 -36.6544 30.216 -37.5776 28.3853 -5.01469 -31.2996 -38.5093 -33.2384 31.4453 TIMING: 43561000 CPU: 22384.5, 0.00839505/step Wall: 22384.5, 0.00839505/step, 15.0155 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43561000 1822.9367 10332.7487 6835.6498 77.9009 -67783.2959 -474.5298 0.0000 0.0000 21957.3568 -27231.2329 310.2905 -49188.5897 -27061.1960 311.3034 163.9468 175.1580 311897.1721 -3.0350 -3.4079 PRESSURE: 43561500 -590.144 246.905 -136.018 246.905 123.914 293.552 -136.018 293.552 787.715 GPRESSURE: 43561500 -336.234 335.474 -18.0152 236.109 38.5761 132.572 21.744 339.9 692.528 PRESSAVG: 43561500 25.1907 50.7283 41.2669 50.7283 -0.680645 26.9349 41.2669 26.9349 7.97336 GPRESSAVG: 43561500 25.4986 51.1849 39.5683 51.3827 1.17945 25.6208 41.8707 28.4651 6.27249 TIMING: 43561500 CPU: 22388.7, 0.00839713/step Wall: 22388.7, 0.00839713/step, 15.018 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43561500 1820.1608 10404.8048 6864.7925 86.8994 -67847.4315 -505.5515 0.0000 0.0000 21870.5007 -27305.8248 309.0631 -49176.3255 -27142.7137 309.7385 107.1614 131.6232 311542.0014 10.8278 10.9835 LDB: ============= START OF LOAD BALANCING ============== 22394.2 LDB: ============== END OF LOAD BALANCING =============== 22394.2 LDB: =============== DONE WITH MIGRATION ================ 22394.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22394.6 LDB: Largest compute 144 load 0.041465 is 14.0% of average load 0.295672 LDB: Average compute 0.010172 is 3.4% of average load 0.295672 LDB: TIME 22394.6 LOAD: AVG 0.295672 MAX 0.322927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22394.6 LOAD: AVG 0.295672 MAX 0.322927 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22394.6 LOAD: AVG 0.295672 MAX 0.311357 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22394.6 LDB: =============== DONE WITH MIGRATION ================ 22394.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43562000 -703.115 -355.178 163.553 -355.178 -355.717 -1.95821 163.553 -1.95821 62.2084 GPRESSURE: 43562000 -535.182 -230.477 -85.9956 -170.301 -472.623 -41.9944 171.934 67.4558 121.625 PRESSAVG: 43562000 -12.0918 -1.82115 53.3423 -1.82115 -0.142625 33.027 53.3423 33.027 -20.2149 GPRESSAVG: 43562000 -12.3486 -1.97613 53.0858 -2.55935 -2.01826 35.9114 53.1185 31.7078 -19.5532 TIMING: 43562000 CPU: 22392.9, 0.00835925/step Wall: 22392.9, 0.00835925/step, 14.9491 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43562000 1864.3576 10313.7961 6829.1720 85.9633 -67608.0777 -665.5792 0.0000 0.0000 21961.6007 -27218.7672 310.3505 -49180.3678 -27040.1804 309.8188 -332.2079 -295.3932 311836.5463 -10.8165 -11.3067 PRESSURE: 43562500 146.144 209.954 113.704 209.954 -176.35 30.036 113.704 30.036 422.934 GPRESSURE: 43562500 74.2397 91.9527 136.898 38.2527 -10.864 -149.285 112.308 126.618 394.705 PRESSAVG: 43562500 8.78804 28.6073 2.11262 28.6073 -41.0485 19.1733 2.11262 19.1733 2.61547 GPRESSAVG: 43562500 8.09552 29.3025 2.20006 28.8887 -40.0768 18.5141 2.05838 19.3078 3.70385 TIMING: 43562500 CPU: 22397, 0.00836533/step Wall: 22397, 0.00836533/step, 14.9588 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43562500 1874.8874 10356.3388 6790.3000 85.6260 -67723.2626 -522.6455 0.0000 0.0000 21802.3326 -27336.4232 308.0998 -49138.7559 -27170.6641 309.6469 130.9094 152.6936 311945.2914 -9.8817 -9.4258 PRESSURE: 43563000 -485.836 288.512 601.266 288.512 -43.0291 -254.295 601.266 -254.295 665.99 GPRESSURE: 43563000 -500.106 190.365 565.676 208.641 110.49 -238.11 529.481 -27.3414 566.346 PRESSAVG: 43563000 7.66069 19.2823 38.5226 19.2823 -4.42225 -25.2275 38.5226 -25.2275 1.16365 GPRESSAVG: 43563000 6.36134 19.3197 38.3973 19.9596 -5.04308 -22.8129 38.9239 -24.6611 2.89153 TIMING: 43563000 CPU: 22401.2, 0.00835281/step Wall: 22401.2, 0.00835281/step, 14.9353 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43563000 1845.2938 10346.0249 6846.4645 87.5809 -67695.4141 -774.9921 0.0000 0.0000 21973.0758 -27371.9662 310.5126 -49345.0420 -27208.7566 308.7093 45.7082 58.9102 311739.6670 1.4674 1.4033 PRESSURE: 43563500 -1185.42 -155.433 -184.081 -155.433 16.0771 300.265 -184.081 300.265 286.954 GPRESSURE: 43563500 -922.343 -182.919 -387.836 -115.348 -117.639 287.312 -93.0562 183.12 261.217 PRESSAVG: 43563500 -57.3372 22.3527 14.5646 22.3527 19.4371 -6.6796 14.5646 -6.6796 32.9121 GPRESSAVG: 43563500 -54.3043 22.1082 14.3158 22.2734 19.6938 -8.18716 15.5398 -7.0764 33.2311 TIMING: 43563500 CPU: 22405.4, 0.00837037/step Wall: 22405.4, 0.00837037/step, 14.9655 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43563500 1871.0308 10375.5511 6874.1669 93.5901 -67577.4774 -702.2461 0.0000 0.0000 21766.7889 -27298.5957 307.5975 -49065.3846 -27133.8980 309.7370 -294.1292 -259.5887 312173.7155 -1.6627 -0.4598 LDB: ============= START OF LOAD BALANCING ============== 22407.6 LDB: ============== END OF LOAD BALANCING =============== 22407.6 LDB: =============== DONE WITH MIGRATION ================ 22407.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22408 LDB: Largest compute 1888 load 0.039610 is 13.4% of average load 0.295955 LDB: Average compute 0.010174 is 3.4% of average load 0.295955 LDB: TIME 22408 LOAD: AVG 0.295955 MAX 0.326968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22408 LOAD: AVG 0.295955 MAX 0.326968 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22408 LOAD: AVG 0.295955 MAX 0.312123 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22408 LDB: =============== DONE WITH MIGRATION ================ 22408 Info: useSync: 1 useProxySync: 0 PRESSURE: 43564000 -21.4957 -79.588 -17.7885 -79.588 -189.94 -407.433 -17.7885 -407.433 -219.887 GPRESSURE: 43564000 -8.00834 -68.3151 72.6253 -85.9175 -115.596 -449.992 -4.58069 -424.404 -248.636 PRESSAVG: 43564000 67.0736 -39.1521 45.3772 -39.1521 -3.75082 5.03997 45.3772 5.03997 42.0558 GPRESSAVG: 43564000 69.1457 -38.551 45.271 -38.8621 -3.79425 6.82218 46.5264 6.03718 39.606 TIMING: 43564000 CPU: 22409.6, 0.00839235/step Wall: 22409.6, 0.00839235/step, 15.0037 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43564000 1800.6211 10463.7569 6838.6677 79.8193 -67425.8808 -678.0115 0.0000 0.0000 21809.2433 -27111.7841 308.1974 -48921.0274 -26940.4551 309.4493 -143.7743 -124.0800 313031.1863 35.1262 34.9858 PRESSURE: 43564500 -243.571 600.895 -177.168 600.895 -111.439 52.6968 -177.168 52.6968 -38.6196 GPRESSURE: 43564500 -199.923 713.522 -228.895 405.107 -141.779 41.2918 -65.2563 -29.1591 -95.2315 PRESSAVG: 43564500 -28.323 -11.5104 37.7293 -11.5104 -9.24874 11.2147 37.7293 11.2147 -20.0702 GPRESSAVG: 43564500 -28.5564 -12.1988 38.9952 -15.4594 -9.04707 9.63029 36.8229 8.8503 -19.6849 TIMING: 43564500 CPU: 22413.8, 0.00834627/step Wall: 22413.8, 0.00834627/step, 14.9201 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43564500 1866.9895 10424.0857 6859.8221 78.9696 -67507.9988 -631.7880 0.0000 0.0000 21920.4316 -26989.4884 309.7687 -48909.9200 -26816.9409 310.3092 -131.2097 -145.6447 311646.7809 -19.2140 -19.0961 WRITING COORDINATES TO DCD FILE AT STEP 43565000 WRITING COORDINATES TO RESTART FILE AT STEP 43565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43565000 -357.14 153.185 -243.799 153.185 403.596 273.561 -243.799 273.561 278.584 GPRESSURE: 43565000 -203.129 249.788 -146.788 136.298 434.047 239.649 -230.628 254.892 123.246 PRESSAVG: 43565000 5.01684 -12.717 34.9424 -12.717 -31.4521 -33.8533 34.9424 -33.8533 0.288662 GPRESSAVG: 43565000 7.10226 -11.4187 34.9529 -12.2518 -31.159 -33.9841 36.3535 -33.0275 0.161188 TIMING: 43565000 CPU: 22418, 0.00842167/step Wall: 22418, 0.00842167/step, 15.0537 hours remaining, 3845.140625 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: 43565000 1889.9336 10396.9329 6837.9456 86.6377 -67500.9612 -690.9752 0.0000 0.0000 21994.5579 -26985.9286 310.8162 -48980.4865 -26815.6743 311.2894 108.3468 118.0547 312392.9701 -8.7155 -7.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43565000 LDB: ============= START OF LOAD BALANCING ============== 22421.1 LDB: ============== END OF LOAD BALANCING =============== 22421.1 LDB: =============== DONE WITH MIGRATION ================ 22421.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22421.4 LDB: Largest compute 144 load 0.040195 is 13.5% of average load 0.296919 LDB: Average compute 0.010195 is 3.4% of average load 0.296919 LDB: TIME 22421.4 LOAD: AVG 0.296919 MAX 0.323686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22421.4 LOAD: AVG 0.296919 MAX 0.323686 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22421.4 LOAD: AVG 0.296919 MAX 0.313129 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22421.4 LDB: =============== DONE WITH MIGRATION ================ 22421.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43565500 13.0581 35.6625 36.5872 35.6625 521.26 -116.597 36.5872 -116.597 338.752 GPRESSURE: 43565500 174.453 -98.1204 266.938 206.993 367.61 -18.1835 -76.4527 -68.421 363.495 PRESSAVG: 43565500 -35.4066 32.1147 37.7797 32.1147 3.46922 11.5532 37.7797 11.5532 -26.2089 GPRESSAVG: 43565500 -34.4063 32.8435 38.3997 35.4402 2.95339 13.2184 38.193 11.3361 -23.7419 TIMING: 43565500 CPU: 22422.2, 0.00846435/step Wall: 22422.2, 0.00846435/step, 15.1289 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43565500 1811.4770 10455.3510 6795.7791 74.6002 -67763.7995 -467.5344 0.0000 0.0000 22058.0534 -27036.0733 311.7135 -49094.1267 -26854.6775 309.7022 291.0233 301.8527 311615.4763 -19.3821 -18.3983 PRESSURE: 43566000 -157.19 -26.4048 -75.2853 -26.4048 1152.65 301.395 -75.2853 301.395 269.241 GPRESSURE: 43566000 -85.9421 -89.775 -70.8224 25.9612 1073.37 220.8 -95.3405 269.353 353.825 PRESSAVG: 43566000 63.6494 8.04451 13.1311 8.04451 -39.3157 60.5571 13.1311 60.5571 -8.84178 GPRESSAVG: 43566000 63.9408 8.95182 12.5629 6.92889 -38.7547 59.0378 15.8885 63.4832 -10.4624 TIMING: 43566000 CPU: 22426.4, 0.00840862/step Wall: 22426.4, 0.00840862/step, 15.0281 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43566000 1836.4285 10246.6529 6800.9569 98.5802 -67418.7934 -682.3374 0.0000 0.0000 22010.4503 -27108.0619 311.0408 -49118.5122 -26934.8198 311.0075 421.5666 447.0840 310596.4743 5.1640 4.9079 PRESSURE: 43566500 -83.9724 460.913 166.749 460.913 -692.508 -514.645 166.749 -514.645 67.4875 GPRESSURE: 43566500 -162.868 331.614 186.872 180.705 -533.396 -401.362 178.323 -418.64 74.6462 PRESSAVG: 43566500 -10.1785 -9.45614 43.1136 -9.45614 -0.445943 -58.3394 43.1136 -58.3394 -17.2211 GPRESSAVG: 43566500 -10.517 -8.62792 42.5502 -11.1645 0.457631 -56.7489 41.9825 -61.3653 -16.1817 TIMING: 43566500 CPU: 22430.6, 0.00842578/step Wall: 22430.6, 0.00842578/step, 15.0576 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43566500 1873.3873 10382.5057 6833.4410 83.2642 -67712.3794 -756.6332 0.0000 0.0000 22124.7628 -27171.6516 312.6562 -49296.4144 -27012.7865 309.8637 -236.3309 -207.2059 309910.5340 -9.2818 -8.7470 LDB: ============= START OF LOAD BALANCING ============== 22434.5 LDB: ============== END OF LOAD BALANCING =============== 22434.5 LDB: =============== DONE WITH MIGRATION ================ 22434.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22434.9 LDB: Largest compute 90 load 0.037508 is 12.6% of average load 0.296892 LDB: Average compute 0.010191 is 3.4% of average load 0.296892 LDB: TIME 22434.9 LOAD: AVG 0.296892 MAX 0.318776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22434.9 LOAD: AVG 0.296892 MAX 0.318776 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22434.9 LOAD: AVG 0.296892 MAX 0.313091 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22434.9 LDB: =============== DONE WITH MIGRATION ================ 22434.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43567000 647.036 -138.285 -329.615 -138.285 165.338 53.3779 -329.615 53.3779 821.247 GPRESSURE: 43567000 502.287 -312.282 -367.245 -12.3336 303.975 44.6789 -318.091 -51.9744 847.53 PRESSAVG: 43567000 28.2116 -4.40411 -30.374 -4.40411 -44.8764 -23.5149 -30.374 -23.5149 25.1077 GPRESSAVG: 43567000 27.8204 -3.4906 -31.531 -7.64879 -43.5981 -22.9395 -30.866 -23.8307 23.9374 TIMING: 43567000 CPU: 22434.8, 0.00838432/step Wall: 22434.8, 0.00838432/step, 14.9823 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43567000 1840.8936 10413.2513 6830.2708 71.6497 -67862.1076 -364.2072 0.0000 0.0000 21966.1092 -27104.1401 310.4142 -49070.2493 -26944.7710 311.0222 544.5403 551.2642 311056.7552 2.8143 2.7199 PRESSURE: 43567500 -40.2634 34.8111 -303.537 34.8111 -66.902 19.7344 -303.537 19.7344 -406.131 GPRESSURE: 43567500 -276.653 -24.4544 -72.8167 61.5256 5.55224 86.2736 -483.561 -126.157 -233.036 PRESSAVG: 43567500 20.3303 34.1808 21.6939 34.1808 15.997 -25.3331 21.6939 -25.3331 29.3918 GPRESSAVG: 43567500 20.271 34.6025 24.3391 34.7042 14.9307 -26.3173 22.3029 -24.7526 28.081 TIMING: 43567500 CPU: 22439, 0.0083733/step Wall: 22439, 0.0083733/step, 14.9615 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43567500 1864.3308 10427.0479 6866.4017 78.1634 -67463.8546 -702.8609 0.0000 0.0000 22078.0878 -26852.6838 311.9966 -48930.7716 -26685.2473 311.8916 -171.0987 -168.0456 311830.0670 21.9064 21.0942 PRESSURE: 43568000 -628.646 -257.299 -51.5003 -257.299 30.0959 230.914 -51.5003 230.914 -333.325 GPRESSURE: 43568000 -479.723 -73.7921 -67.0699 -100.691 75.1012 336.856 -226.858 251.613 -502.773 PRESSAVG: 43568000 22.5247 72.5419 -16.1026 72.5419 -17.0855 -21.8392 -16.1026 -21.8392 6.8016 GPRESSAVG: 43568000 23.2327 71.5461 -18.2347 74.4497 -16.6582 -21.1419 -18.5009 -22.6245 7.71865 TIMING: 43568000 CPU: 22443.2, 0.00844682/step Wall: 22443.2, 0.00844682/step, 15.0916 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43568000 1909.6362 10453.8153 6825.6102 81.0103 -67789.5162 -532.8820 0.0000 0.0000 21903.7600 -27148.5660 309.5331 -49052.3260 -26972.1256 311.7585 -310.6252 -302.4649 310912.8075 4.0803 4.7644 LDB: ============= START OF LOAD BALANCING ============== 22448 LDB: ============== END OF LOAD BALANCING =============== 22448 LDB: =============== DONE WITH MIGRATION ================ 22448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22448.3 LDB: Largest compute 3187 load 0.037880 is 12.7% of average load 0.297686 LDB: Average compute 0.010247 is 3.4% of average load 0.297686 LDB: TIME 22448.3 LOAD: AVG 0.297686 MAX 0.316926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22448.3 LOAD: AVG 0.297686 MAX 0.316926 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22448.3 LOAD: AVG 0.297686 MAX 0.313895 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22448.3 LDB: =============== DONE WITH MIGRATION ================ 22448.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43568500 636.363 232.881 -114.606 232.881 110.756 532.145 -114.606 532.145 517.127 GPRESSURE: 43568500 604.884 106.376 44.7065 201.123 186.586 546.386 -171.895 540.273 520.537 PRESSAVG: 43568500 -22.727 73.3593 33.8634 73.3593 -25.6513 29.404 33.8634 29.404 9.00602 GPRESSAVG: 43568500 -22.8993 74.0511 35.512 72.1415 -25.3935 27.6579 34.8939 29.3888 9.05832 TIMING: 43568500 CPU: 22447.4, 0.00841658/step Wall: 22447.4, 0.00841658/step, 15.0365 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43568500 1833.3416 10401.8078 6902.6551 89.1803 -67957.5442 -486.4903 0.0000 0.0000 22016.4833 -27200.5665 311.1260 -49217.0497 -27031.8351 309.8318 421.4151 437.3355 308976.3610 -13.1241 -13.0781 PRESSURE: 43569000 265.731 -79.6108 -420.611 -79.6108 -118.461 -339.926 -420.611 -339.926 259.486 GPRESSURE: 43569000 159.77 -266.014 -522.639 -6.20689 -95.4101 -260.623 -459.211 -265.063 374.513 PRESSAVG: 43569000 -25.318 -5.89078 64.4368 -5.89078 44.0617 -29.4835 64.4368 -29.4835 36.1965 GPRESSAVG: 43569000 -25.5257 -4.62607 62.4241 -4.67274 44.0402 -29.3142 62.5292 -28.8633 37.1427 TIMING: 43569000 CPU: 22451.6, 0.00837307/step Wall: 22451.6, 0.00837307/step, 14.9576 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43569000 1853.5920 10244.2668 6839.2447 77.5143 -67539.8358 -700.8223 0.0000 0.0000 21994.9909 -27231.0494 310.8223 -49226.0403 -27063.5701 309.9729 135.5854 146.2909 310034.9295 18.3134 18.5524 PRESSURE: 43569500 33.4526 -176.666 38.4759 -176.666 185.313 -223.108 38.4759 -223.108 -246.429 GPRESSURE: 43569500 167.464 -258.688 40.9389 114.581 182.665 -348.797 8.35751 -344.851 -322.898 PRESSAVG: 43569500 -22.6101 -63.303 -32.409 -63.303 -13.0132 -53.0231 -32.409 -53.0231 14.3423 GPRESSAVG: 43569500 -22.0051 -64.2905 -33.7037 -63.0097 -14.6725 -51.4256 -35.3457 -55.5462 13.0159 TIMING: 43569500 CPU: 22455.9, 0.00845929/step Wall: 22455.9, 0.00845929/step, 15.1104 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43569500 1913.5653 10454.6521 6848.5802 81.7518 -67847.0687 -541.9840 0.0000 0.0000 21744.9535 -27345.5498 307.2889 -49090.5033 -27178.1718 310.4340 -9.2211 9.0771 310566.3401 -7.0937 -7.8872 LDB: ============= START OF LOAD BALANCING ============== 22461.5 LDB: ============== END OF LOAD BALANCING =============== 22461.5 LDB: =============== DONE WITH MIGRATION ================ 22461.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22461.8 LDB: Largest compute 134 load 0.037854 is 12.8% of average load 0.296816 LDB: Average compute 0.010202 is 3.4% of average load 0.296816 LDB: TIME 22461.8 LOAD: AVG 0.296816 MAX 0.318842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22461.8 LOAD: AVG 0.296816 MAX 0.318842 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22461.8 LOAD: AVG 0.296816 MAX 0.312893 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22461.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22461.8 WRITING COORDINATES TO DCD FILE AT STEP 43570000 WRITING COORDINATES TO RESTART FILE AT STEP 43570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43570000 -327.086 -234.799 42.3159 -234.799 -521.478 -159.776 42.3159 -159.776 210.002 GPRESSURE: 43570000 -257.16 -32.8757 -70.8178 -289.689 -450.421 -222.872 -50.0055 -91.9603 159.781 PRESSAVG: 43570000 22.3786 -4.81343 4.34083 -4.81343 2.62793 -51.6037 4.34083 -51.6037 5.86382 GPRESSAVG: 43570000 20.3089 -6.79119 4.71365 -2.94362 2.51476 -51.7687 5.25432 -50.1269 3.39421 TIMING: 43570000 CPU: 22460.1, 0.00847604/step Wall: 22460.1, 0.00847604/step, 15.1392 hours remaining, 3845.140625 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: 43570000 1793.3473 10377.2784 6879.3524 81.0995 -67776.3156 -606.9941 0.0000 0.0000 21903.1540 -27349.0782 309.5245 -49252.2322 -27179.7493 309.9306 -212.8541 -182.6000 311486.1293 10.2901 8.7393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43570000 PRESSURE: 43570500 32.1269 80.6014 39.0227 80.6014 236.193 103.238 39.0227 103.238 61.6185 GPRESSURE: 43570500 19.2024 78.9304 -119.102 4.36 264.732 168.494 46.8992 120.739 88.572 PRESSAVG: 43570500 6.07686 39.7088 25.9711 39.7088 -15.3832 -49.4764 25.9711 -49.4764 -2.82185 GPRESSAVG: 43570500 5.47163 40.8881 27.3753 36.982 -16.5952 -48.8899 26.702 -51.8045 -1.29032 TIMING: 43570500 CPU: 22464.3, 0.00840937/step Wall: 22464.3, 0.00840937/step, 15.0189 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43570500 1863.4589 10359.1466 6892.8453 83.8081 -67901.1188 -535.1955 0.0000 0.0000 21846.8990 -27390.1564 308.7296 -49237.0554 -27217.9160 308.9172 109.9796 124.1689 310150.1458 -4.0427 -4.1380 PRESSURE: 43571000 130.865 -372.137 -305.361 -372.137 -332.105 -16.4665 -305.361 -16.4665 476.878 GPRESSURE: 43571000 275.43 -230.757 -211.085 -298.413 -309.886 -86.5021 95.5905 22.8288 363.739 PRESSAVG: 43571000 24.5423 60.018 56.3796 60.018 13.4216 36.4301 56.3796 36.4301 -13.3378 GPRESSAVG: 43571000 24.641 60.2031 56.539 59.5941 11.7849 34.3757 59.4668 35.5847 -14.1504 TIMING: 43571000 CPU: 22468.5, 0.00848026/step Wall: 22468.5, 0.00848026/step, 15.1443 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43571000 1850.6824 10351.1433 6851.8921 71.4914 -67923.0848 -605.2634 0.0000 0.0000 21835.6803 -27567.4587 308.5710 -49403.1390 -27396.3585 308.5804 91.8796 109.7610 309448.2135 8.2087 7.4251 PRESSURE: 43571500 388.572 -317.423 -156.73 -317.423 17.1127 316.862 -156.73 316.862 -549.846 GPRESSURE: 43571500 341.471 -239.165 -107.794 -310.398 223.586 157.244 -145.764 107.923 -548.447 PRESSAVG: 43571500 34.9496 47.3335 13.0721 47.3335 -66.6447 37.9361 13.0721 37.9361 -24.3857 GPRESSAVG: 43571500 33.2717 47.1932 13.4846 46.8632 -66.8667 37.085 11.1683 36.4431 -26.2791 TIMING: 43571500 CPU: 22472.7, 0.00840463/step Wall: 22472.7, 0.00840463/step, 15.0081 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43571500 1922.4496 10332.9563 6846.7255 86.3600 -67954.6131 -460.6612 0.0000 0.0000 21846.9329 -27379.8501 308.7300 -49226.7830 -27209.4132 309.4739 -48.0535 5.5366 311409.6446 -18.6936 -19.9580 LDB: ============= START OF LOAD BALANCING ============== 22475 LDB: ============== END OF LOAD BALANCING =============== 22475 LDB: =============== DONE WITH MIGRATION ================ 22475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22475.3 LDB: Largest compute 1074 load 0.039020 is 13.1% of average load 0.296797 LDB: Average compute 0.010198 is 3.4% of average load 0.296797 LDB: TIME 22475.3 LOAD: AVG 0.296797 MAX 0.322588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22475.3 LOAD: AVG 0.296797 MAX 0.322588 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22475.3 LOAD: AVG 0.296797 MAX 0.312767 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22475.3 LDB: =============== DONE WITH MIGRATION ================ 22475.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43572000 -760.081 85.8582 293.865 85.8582 -119.629 9.10107 293.865 9.10107 242.368 GPRESSURE: 43572000 -581.147 20.7001 286.075 109.083 -135.578 55.568 412.083 16.9282 131.266 PRESSAVG: 43572000 34.7645 22.5394 -20.3981 22.5394 -31.8165 11.1703 -20.3981 11.1703 5.72112 GPRESSAVG: 43572000 34.1075 22.2393 -21.8114 24.7652 -30.9733 10.4486 -17.6455 11.6437 7.36773 TIMING: 43572000 CPU: 22477, 0.0084276/step Wall: 22477, 0.0084276/step, 15.048 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43572000 1845.2158 10378.3224 6802.4218 93.5387 -67983.9200 -612.4663 0.0000 0.0000 21933.8354 -27543.0522 309.9581 -49476.8877 -27377.1439 308.7301 -212.4471 -195.1531 310865.4117 2.8897 3.5006 PRESSURE: 43572500 -509.28 216.915 -32.2189 216.915 -216.674 -189.13 -32.2189 -189.13 373.956 GPRESSURE: 43572500 -425.756 155.287 -205.769 142.738 -118.091 -390.653 47.0885 -12.3837 182.842 PRESSAVG: 43572500 12.9158 -26.1245 -50.7254 -26.1245 4.15321 -13.12 -50.7254 -13.12 8.75334 GPRESSAVG: 43572500 13.7496 -24.734 -53.2446 -26.4789 3.82521 -11.8328 -51.4662 -15.815 10.2174 TIMING: 43572500 CPU: 22481.2, 0.00842788/step Wall: 22481.2, 0.00842788/step, 15.0473 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43572500 1873.1438 10420.5325 6829.5202 92.7192 -68068.5897 -651.1508 0.0000 0.0000 21918.3264 -27585.4984 309.7389 -49503.8248 -27404.2066 309.5777 -117.3327 -120.3351 310997.1984 8.6075 9.2641 PRESSURE: 43573000 -273.069 -100.946 12.9581 -100.946 -567.587 -23.8474 12.9581 -23.8474 -741.504 GPRESSURE: 43573000 -346.032 18.5505 22.092 -65.2373 -589.636 117.224 42.4632 -114.847 -622.017 PRESSAVG: 43573000 44.3062 37.4293 -37.632 37.4293 -42.5949 36.0615 -37.632 36.0615 -18.9945 GPRESSAVG: 43573000 45.369 36.449 -38.4953 37.6602 -41.9402 36.2648 -36.6005 35.5262 -21.7541 TIMING: 43573000 CPU: 22485.4, 0.00841025/step Wall: 22485.4, 0.00841025/step, 15.0146 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43573000 1898.7721 10434.6784 6884.1715 92.0104 -67920.7863 -711.5888 0.0000 0.0000 21806.2440 -27516.4986 308.1550 -49322.7426 -27344.8140 309.3233 -527.3865 -519.2284 311103.6572 -5.7610 -6.1084 LDB: ============= START OF LOAD BALANCING ============== 22488.5 LDB: ============== END OF LOAD BALANCING =============== 22488.5 LDB: =============== DONE WITH MIGRATION ================ 22488.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22488.8 LDB: Largest compute 127 load 0.041739 is 14.0% of average load 0.298408 LDB: Average compute 0.010213 is 3.4% of average load 0.298408 LDB: TIME 22488.8 LOAD: AVG 0.298408 MAX 0.322112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22488.8 LOAD: AVG 0.298408 MAX 0.322112 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22488.8 LOAD: AVG 0.298408 MAX 0.313961 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22488.8 LDB: =============== DONE WITH MIGRATION ================ 22488.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43573500 -147.716 -46.4074 75.8015 -46.4074 -426.091 235.764 75.8015 235.764 244.635 GPRESSURE: 43573500 -108.755 -160.204 19.6004 110.701 -258.445 205.619 234.898 123.454 64.0799 PRESSAVG: 43573500 -2.42544 74.1632 -12.5798 74.1632 7.41132 28.5658 -12.5798 28.5658 0.675819 GPRESSAVG: 43573500 -1.28919 74.66 -11.9529 73.4224 7.48484 27.7329 -14.3609 31.0229 -0.836198 TIMING: 43573500 CPU: 22489.6, 0.00842349/step Wall: 22489.6, 0.0084235/step, 15.0371 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43573500 1885.3119 10449.5112 6832.2576 82.2488 -67902.1762 -595.9079 0.0000 0.0000 21861.0749 -27387.6797 308.9299 -49248.7546 -27217.2597 309.1378 -109.7239 -101.0403 310465.2813 1.8872 1.7865 PRESSURE: 43574000 251.464 -253.484 -415.439 -253.484 298.387 315.666 -415.439 315.666 277.058 GPRESSURE: 43574000 245.853 -213.364 -590.124 58.7523 388.51 388.641 -183.415 328.756 264.939 PRESSAVG: 43574000 17.3982 51.7895 -0.427324 51.7895 -28.7912 22.7969 -0.427324 22.7969 9.68082 GPRESSAVG: 43574000 16.0093 52.3035 0.603957 51.0856 -28.242 24.4706 -0.0244641 22.1535 10.9153 TIMING: 43574000 CPU: 22493.8, 0.00839281/step Wall: 22493.8, 0.00839281/step, 14.9812 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43574000 1888.4816 10343.1914 6871.4505 93.3557 -67790.7642 -602.7463 0.0000 0.0000 21968.1661 -27228.8651 310.4432 -49197.0313 -27056.1824 310.9392 275.6361 299.7673 310921.0087 -0.5707 -0.4391 PRESSURE: 43574500 -427.708 -175.929 -220.761 -175.929 280.941 285.333 -220.761 285.333 -358.779 GPRESSURE: 43574500 -549.583 63.3659 -110.178 -164.833 253.457 288.955 -101.921 199.331 -131.587 PRESSAVG: 43574500 -21.0019 50.5247 8.94428 50.5247 32.2984 16.9863 8.94428 16.9863 10.1473 GPRESSAVG: 43574500 -20.2787 51.3771 8.87676 49.9369 33.168 17.2738 6.08697 16.0096 10.7947 TIMING: 43574500 CPU: 22498, 0.00836832/step Wall: 22498, 0.00836832/step, 14.9363 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43574500 1927.6780 10375.6700 6901.8759 81.8207 -67714.7487 -587.4084 0.0000 0.0000 21814.3562 -27200.7562 308.2697 -49015.1124 -27023.1563 310.3036 -168.5151 -142.5709 312220.9939 7.1480 7.8947 LDB: ============= START OF LOAD BALANCING ============== 22501.9 LDB: ============== END OF LOAD BALANCING =============== 22501.9 LDB: =============== DONE WITH MIGRATION ================ 22501.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22502.2 LDB: Largest compute 2936 load 0.044901 is 15.1% of average load 0.296416 LDB: Average compute 0.010164 is 3.4% of average load 0.296416 LDB: TIME 22502.2 LOAD: AVG 0.296416 MAX 0.323531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22502.2 LOAD: AVG 0.296416 MAX 0.323531 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22502.2 LOAD: AVG 0.296416 MAX 0.312628 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22502.2 LDB: =============== DONE WITH MIGRATION ================ 22502.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43575000 WRITING COORDINATES TO RESTART FILE AT STEP 43575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43575000 -362.512 -132.094 508.65 -132.094 607.172 -4.32997 508.65 -4.32997 474.884 GPRESSURE: 43575000 -306.825 95.7572 541.888 -86.8635 641.745 -84.5003 550.48 100.923 413.564 PRESSAVG: 43575000 -112.759 -24.7241 55.2167 -24.7241 87.7561 39.2061 55.2167 39.2061 -0.225402 GPRESSAVG: 43575000 -112.811 -23.4876 53.9991 -25.0886 88.5203 40.6283 54.0191 38.6834 0.432491 TIMING: 43575000 CPU: 22502.2, 0.0084621/step Wall: 22502.2, 0.0084621/step, 15.1025 hours remaining, 3845.140625 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: 43575000 1877.8435 10400.8660 6821.9387 85.0917 -67824.5050 -515.3327 0.0000 0.0000 21871.5803 -27282.5175 309.0783 -49154.0978 -27110.6232 309.1968 239.8479 249.4949 311210.3985 -8.4093 -7.9526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43575000 PRESSURE: 43575500 183.701 446.516 256.81 446.516 -22.6838 -81.6666 256.81 -81.6666 343.555 GPRESSURE: 43575500 259.446 485.457 313.505 289.545 -166.765 -223.001 190.745 -100.186 426.402 PRESSAVG: 43575500 51.6349 4.55033 53.1393 4.55033 36.8531 31.9409 53.1393 31.9409 15.523 GPRESSAVG: 43575500 52.0185 1.12 55.7447 8.78545 36.1375 29.7168 51.3253 31.263 15.3983 TIMING: 43575500 CPU: 22506.4, 0.00839176/step Wall: 22506.4, 0.00839176/step, 14.9758 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43575500 1824.6509 10439.8119 6880.7343 82.6949 -67862.5274 -400.6250 0.0000 0.0000 22019.7362 -27015.5243 311.1720 -49035.2604 -26852.4938 310.4701 168.1907 173.0279 311875.9977 34.6703 34.5181 PRESSURE: 43576000 124.458 -427.346 -426.881 -427.346 507.812 386.098 -426.881 386.098 -216.976 GPRESSURE: 43576000 104.2 -268.899 -402.359 -282.995 422.918 321.75 -462.762 159.864 -70.0895 PRESSAVG: 43576000 80.4317 58.9684 1.58831 58.9684 -39.3555 -11.3727 1.58831 -11.3727 17.8161 GPRESSAVG: 43576000 77.9908 58.4851 0.458991 58.4029 -40.8207 -9.77482 3.62374 -11.2405 19.374 TIMING: 43576000 CPU: 22510.6, 0.0083862/step Wall: 22510.6, 0.0083862/step, 14.9647 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43576000 1895.2222 10323.4488 6852.1005 79.3527 -67660.8971 -449.6134 0.0000 0.0000 21813.2377 -27147.1487 308.2539 -48960.3864 -26971.4085 310.4239 138.4314 152.3428 312360.5814 19.6308 18.8481 LDB: ============= START OF LOAD BALANCING ============== 22515.3 LDB: ============== END OF LOAD BALANCING =============== 22515.3 LDB: =============== DONE WITH MIGRATION ================ 22515.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22515.7 LDB: Largest compute 127 load 0.040793 is 13.8% of average load 0.296545 LDB: Average compute 0.010178 is 3.4% of average load 0.296545 LDB: TIME 22515.7 LOAD: AVG 0.296545 MAX 0.319181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22515.7 LOAD: AVG 0.296545 MAX 0.319181 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22515.7 LOAD: AVG 0.296545 MAX 0.312798 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22515.7 LDB: =============== DONE WITH MIGRATION ================ 22515.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43576500 50.8108 -285.056 122.464 -285.056 325.246 156.826 122.464 156.826 0.265214 GPRESSURE: 43576500 58.3013 -270.458 75.8891 -73.2944 356.659 128.02 15.6118 336.078 78.0994 PRESSAVG: 43576500 29.8619 33.2989 -52.7639 33.2989 -36.6038 34.3301 -52.7639 34.3301 -15.1234 GPRESSAVG: 43576500 29.9009 34.0166 -53.9693 32.7597 -36.5694 34.1081 -52.9309 33.7133 -16.5552 TIMING: 43576500 CPU: 22514.8, 0.00838384/step Wall: 22514.8, 0.00838384/step, 14.9593 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43576500 1897.1907 10324.7795 6875.8972 87.9070 -67806.1672 -588.2568 0.0000 0.0000 22195.9488 -27012.7009 313.6622 -49208.6497 -26849.2099 310.3238 125.4408 164.3532 310935.5062 -7.2884 -7.7413 PRESSURE: 43577000 -598.987 -321.097 420.825 -321.097 -118.041 159.722 420.825 159.722 -567.881 GPRESSURE: 43577000 -473.112 -310.249 319.98 -247.05 -91.1933 217.755 564.656 -3.39417 -611.701 PRESSAVG: 43577000 50.0569 27.8416 -47.76 27.8416 -76.696 -21.5018 -47.76 -21.5018 23.6826 GPRESSAVG: 43577000 51.6785 26.317 -48.6658 28.0503 -75.0644 -21.4609 -49.6259 -22.3248 23.7245 TIMING: 43577000 CPU: 22519, 0.00836402/step Wall: 22519, 0.00836402/step, 14.9228 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43577000 1852.8210 10483.1979 6875.4332 86.8037 -67433.9763 -745.1514 0.0000 0.0000 22066.6564 -26814.2155 311.8351 -48880.8719 -26633.2640 312.2003 -428.3030 -392.0024 312621.4289 -0.9855 0.1129 PRESSURE: 43577500 751.212 -111.422 175.545 -111.422 -458.346 87.8555 175.545 87.8555 306.709 GPRESSURE: 43577500 717.899 -272.142 175.818 -33.6852 -399.311 334.319 192.105 82.1663 374.641 PRESSAVG: 43577500 4.28783 7.1521 1.69505 7.1521 -22.9812 4.424 1.69505 4.424 1.45811 GPRESSAVG: 43577500 4.88069 9.02656 4.68922 6.61953 -24.6773 1.8897 -0.979095 7.30372 2.58562 TIMING: 43577500 CPU: 22523.1, 0.00836494/step Wall: 22523.1, 0.00836494/step, 14.9233 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43577500 1866.1623 10342.4369 6825.5403 96.5190 -67640.6095 -604.1843 0.0000 0.0000 21995.5470 -27118.5882 310.8302 -49114.1353 -26948.6713 311.9884 199.8581 231.0764 311655.9143 -5.7451 -5.7370 LDB: ============= START OF LOAD BALANCING ============== 22528.7 LDB: ============== END OF LOAD BALANCING =============== 22528.7 LDB: =============== DONE WITH MIGRATION ================ 22528.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22529.1 LDB: Largest compute 127 load 0.044098 is 14.9% of average load 0.296258 LDB: Average compute 0.010170 is 3.4% of average load 0.296258 LDB: TIME 22529.1 LOAD: AVG 0.296258 MAX 0.321118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22529.1 LOAD: AVG 0.296258 MAX 0.321118 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22529.1 LOAD: AVG 0.296258 MAX 0.31176 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22529.1 LDB: =============== DONE WITH MIGRATION ================ 22529.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43578000 23.0991 297.704 315.437 297.704 189.885 -166.873 315.437 -166.873 -271.606 GPRESSURE: 43578000 -39.6706 375.62 466.334 273.884 218.455 -188.106 196.608 39.68 -158.039 PRESSAVG: 43578000 -31.4558 3.50129 -69.8162 3.50129 25.3924 -3.53711 -69.8162 -3.53711 -25.0051 GPRESSAVG: 43578000 -32.8229 3.42055 -71.2468 4.77744 24.6276 -4.38932 -71.7354 -5.73872 -23.3634 TIMING: 43578000 CPU: 22527.4, 0.00841712/step Wall: 22527.4, 0.00841712/step, 15.0152 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43578000 1882.4682 10463.6732 6842.6222 86.2737 -67779.2043 -468.8030 0.0000 0.0000 21966.3660 -27006.6041 310.4178 -48972.9701 -26831.3203 311.5611 -19.5406 6.9150 312235.5065 -10.3562 -10.5196 PRESSURE: 43578500 -394.555 23.3276 125.667 23.3276 -73.8204 -235.614 125.667 -235.614 461.24 GPRESSURE: 43578500 -333.052 211.825 -82.2024 -100.33 -18.7948 -187.908 267.165 -101.686 450.703 PRESSAVG: 43578500 -29.117 65.3042 -10.3799 65.3042 -66.8194 -22.0326 -10.3799 -22.0326 -32.5828 GPRESSAVG: 43578500 -29.071 66.2457 -11.6415 65.2535 -66.318 -20.4538 -7.91932 -21.7594 -35.6772 TIMING: 43578500 CPU: 22531.5, 0.00834532/step Wall: 22531.5, 0.00834531/step, 14.886 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43578500 1845.1287 10339.3925 6863.8811 93.3838 -67616.4907 -713.5825 0.0000 0.0000 22069.8093 -27118.4777 311.8796 -49188.2870 -26940.3655 310.8036 -2.3787 32.9521 311094.7278 -42.8397 -43.6887 PRESSURE: 43579000 597.586 91.0008 -110.342 91.0008 852.212 -100.893 -110.342 -100.893 -184.634 GPRESSURE: 43579000 582.478 -54.8346 -234.518 215.607 726.716 -279.05 17.0438 -55.3787 -34.5193 PRESSAVG: 43579000 11.6241 18.2637 -9.79547 18.2637 -30.4266 -16.5458 -9.79547 -16.5458 24.3334 GPRESSAVG: 43579000 11.8307 15.7989 -9.47719 20.0644 -29.3845 -16.8676 -9.80504 -14.3291 25.8287 TIMING: 43579000 CPU: 22535.7, 0.00836874/step Wall: 22535.7, 0.00836874/step, 14.9266 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43579000 1842.0952 10396.2680 6861.5775 88.3693 -67589.2231 -696.8349 0.0000 0.0000 22028.7162 -27069.0319 311.2989 -49097.7481 -26897.4849 311.0731 421.7215 424.8917 311178.4971 1.8437 2.7583 PRESSURE: 43579500 199.45 90.5076 107.301 90.5076 -164.655 152.912 107.301 152.912 154.045 GPRESSURE: 43579500 300.259 18.9197 198.345 84.7093 -113.125 71.7135 94.1015 193.074 99.9941 PRESSAVG: 43579500 83.7982 6.40281 59.498 6.40281 -99.3866 -13.8219 59.498 -13.8219 -25.2219 GPRESSAVG: 43579500 87.3342 6.46793 58.93 3.62304 -96.9429 -14.5379 58.1963 -14.0091 -27.5857 TIMING: 43579500 CPU: 22539.9, 0.00838487/step Wall: 22539.9, 0.00838487/step, 14.9542 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43579500 1858.7807 10461.2076 6872.6270 97.1201 -67591.0934 -627.7732 0.0000 0.0000 21814.4088 -27114.7224 308.2704 -48929.1312 -26935.5892 311.7158 62.9468 95.7095 310739.4172 -13.6034 -12.3981 LDB: ============= START OF LOAD BALANCING ============== 22542.1 LDB: ============== END OF LOAD BALANCING =============== 22542.1 LDB: =============== DONE WITH MIGRATION ================ 22542.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22542.5 LDB: Largest compute 144 load 0.039556 is 13.3% of average load 0.297866 LDB: Average compute 0.010207 is 3.4% of average load 0.297866 LDB: TIME 22542.5 LOAD: AVG 0.297866 MAX 0.321436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22542.5 LOAD: AVG 0.297866 MAX 0.321436 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22542.5 LOAD: AVG 0.297866 MAX 0.314093 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22542.5 LDB: =============== DONE WITH MIGRATION ================ 22542.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43580000 WRITING COORDINATES TO RESTART FILE AT STEP 43580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43580000 -417.213 -22.004 47.1566 -22.004 -390.945 60.0754 47.1566 60.0754 -527.252 GPRESSURE: 43580000 -333.057 79.1453 91.8298 -36.0232 -564.729 -86.45 -29.5956 -174.459 -337.64 PRESSAVG: 43580000 85.0101 -17.0567 41.2217 -17.0567 -83.1751 -0.471671 41.2217 -0.471671 20.2547 GPRESSAVG: 43580000 84.3105 -18.4847 40.9639 -16.7949 -81.9152 0.286943 40.7984 -1.1523 19.6952 TIMING: 43580000 CPU: 22544.1, 0.00845646/step Wall: 22544.1, 0.00845646/step, 15.0807 hours remaining, 3845.140625 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: 43580000 1882.8968 10436.5629 6880.7266 78.9453 -68007.0834 -577.3939 0.0000 0.0000 21915.5643 -27389.7814 309.6999 -49305.3457 -27214.6485 309.4741 -445.1366 -411.8083 311909.8201 7.3632 7.3635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43580000 PRESSURE: 43580500 -761.42 210.667 -305.17 210.667 -356.489 255.711 -305.17 255.711 -471.311 GPRESSURE: 43580500 -572.259 49.3986 -185.994 -33.3089 -540.334 163.601 -282.524 284.163 -438.008 PRESSAVG: 43580500 33.8674 19.2229 7.1355 19.2229 22.5033 35.6097 7.1355 35.6097 4.70519 GPRESSAVG: 43580500 32.8103 20.3381 8.9228 19.3083 21.6896 34.7291 10.2379 36.6494 4.9135 TIMING: 43580500 CPU: 22548.4, 0.00843596/step Wall: 22548.4, 0.00843596/step, 15.043 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43580500 1867.7535 10384.4194 6855.1540 88.4585 -67862.2018 -627.9605 0.0000 0.0000 21918.2712 -27376.1057 309.7382 -49294.3769 -27204.4404 309.9265 -529.7401 -516.8672 310467.3193 20.3586 19.8045 PRESSURE: 43581000 387.425 -128.903 -372.751 -128.903 -337.783 6.7214 -372.751 6.7214 -24.8145 GPRESSURE: 43581000 297.018 -218.181 -289.601 -126.009 -84.2686 134.853 -259.173 -59.0131 -153.372 PRESSAVG: 43581000 4.59363 32.2389 56.2429 32.2389 -37.945 34.7213 56.2429 34.7213 -26.7888 GPRESSAVG: 43581000 5.54366 32.7276 56.5677 33.5635 -36.4272 33.5696 57.2937 33.1188 -27.0551 TIMING: 43581000 CPU: 22552.6, 0.00840636/step Wall: 22552.6, 0.00840636/step, 14.989 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43581000 1844.0798 10428.2162 6890.1391 89.2403 -67705.3999 -754.5843 0.0000 0.0000 21785.0415 -27423.2674 307.8554 -49208.3088 -27252.1395 309.5563 8.2758 19.7928 311537.3595 -20.0467 -19.3129 LDB: ============= START OF LOAD BALANCING ============== 22555.6 LDB: ============== END OF LOAD BALANCING =============== 22555.6 LDB: =============== DONE WITH MIGRATION ================ 22555.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22556 LDB: Largest compute 127 load 0.038968 is 13.1% of average load 0.296498 LDB: Average compute 0.010208 is 3.4% of average load 0.296498 LDB: TIME 22556 LOAD: AVG 0.296498 MAX 0.316997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22556 LOAD: AVG 0.296498 MAX 0.316997 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22556 LOAD: AVG 0.296498 MAX 0.31231 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22556 LDB: =============== DONE WITH MIGRATION ================ 22556 Info: useSync: 1 useProxySync: 0 PRESSURE: 43581500 -325.897 169.848 -334.398 169.848 420.186 80.4554 -334.398 80.4554 11.2267 GPRESSURE: 43581500 -295.25 136.168 -336.068 182.415 309.102 -31.6071 -242.978 275.098 152.725 PRESSAVG: 43581500 -35.6507 -27.8762 3.40829 -27.8762 2.36065 37.4459 3.40829 37.4459 -21.0301 GPRESSAVG: 43581500 -34.6593 -28.4016 3.26609 -26.3252 3.57372 37.3527 4.33627 38.2624 -22.3917 TIMING: 43581500 CPU: 22556.8, 0.00847338/step Wall: 22556.8, 0.00847338/step, 15.1073 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43581500 1810.7345 10313.5220 6839.2374 88.5876 -67893.3758 -684.9432 0.0000 0.0000 22005.8531 -27520.3845 310.9758 -49526.2376 -27341.3200 309.9490 35.1719 55.5256 310742.9671 -18.1067 -17.8258 PRESSURE: 43582000 -570.887 209.914 359.12 209.914 35.0076 195.445 359.12 195.445 -116.835 GPRESSURE: 43582000 -390.275 162.461 373.78 116.963 -182.541 291.248 334.019 173.43 -89.4189 PRESSAVG: 43582000 37.6774 7.54862 8.12704 7.54862 -9.57547 0.216736 8.12704 0.216736 -33.9956 GPRESSAVG: 43582000 37.3039 8.89444 8.45368 4.94043 -9.89952 1.13802 8.06078 -2.98004 -34.4889 TIMING: 43582000 CPU: 22561, 0.00841435/step Wall: 22561, 0.00841435/step, 15.0009 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43582000 1906.4195 10385.7436 6840.8505 68.2289 -67797.7543 -696.3785 0.0000 0.0000 22059.2037 -27233.6866 311.7297 -49292.8903 -27064.0023 309.6934 -217.5716 -220.7448 310523.5342 -1.9645 -2.3615 PRESSURE: 43582500 687.349 -243.606 62.9317 -243.606 98.6583 116.968 62.9317 116.968 -222.276 GPRESSURE: 43582500 646.039 -105.3 100.674 -180.579 130.71 170.339 26.0572 184.515 -181.412 PRESSAVG: 43582500 41.902 -43.1496 31.809 -43.1496 -63.0599 -22.7672 31.809 -22.7672 15.7119 GPRESSAVG: 43582500 40.0636 -42.1339 29.8418 -43.6729 -63.7959 -26.3673 31.5393 -22.2651 16.427 TIMING: 43582500 CPU: 22565.2, 0.00841204/step Wall: 22565.2, 0.00841204/step, 14.9956 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43582500 1850.5934 10258.6223 6889.5768 81.6916 -67890.8592 -448.0077 0.0000 0.0000 21951.0795 -27307.3033 310.2018 -49258.3828 -27128.6442 310.3686 187.9108 198.4457 311704.3135 -1.8154 -2.4351 LDB: ============= START OF LOAD BALANCING ============== 22569.1 LDB: ============== END OF LOAD BALANCING =============== 22569.1 LDB: =============== DONE WITH MIGRATION ================ 22569.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22569.5 LDB: Largest compute 144 load 0.039861 is 13.4% of average load 0.297393 LDB: Average compute 0.010219 is 3.4% of average load 0.297393 LDB: TIME 22569.5 LOAD: AVG 0.297393 MAX 0.324465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22569.5 LOAD: AVG 0.297393 MAX 0.324465 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22569.5 LOAD: AVG 0.297393 MAX 0.313566 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22569.5 LDB: =============== DONE WITH MIGRATION ================ 22569.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43583000 243.24 -105.526 193.206 -105.526 56.5681 -384.139 193.206 -384.139 20.7526 GPRESSURE: 43583000 184.403 125.178 133.02 -322.323 122.65 -380.344 102.306 -161.882 61.5009 PRESSAVG: 43583000 6.11044 -45.6077 -6.60224 -45.6077 17.7182 -6.60925 -6.60224 -6.60925 8.76576 GPRESSAVG: 43583000 3.29502 -45.607 -4.55554 -47.8524 18.6062 -5.18764 -7.54051 -8.20871 8.3921 TIMING: 43583000 CPU: 22569.4, 0.00839444/step Wall: 22569.4, 0.00839444/step, 14.9631 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43583000 1882.9037 10302.5949 6856.2373 78.7577 -68048.6513 -509.1993 0.0000 0.0000 22006.1733 -27431.1836 310.9803 -49437.3569 -27257.2701 309.5116 106.8535 122.8512 310917.2733 10.8648 10.0978 PRESSURE: 43583500 -197.231 198.639 -348.3 198.639 284.66 -117.553 -348.3 -117.553 959.496 GPRESSURE: 43583500 10.1276 233.197 -408.188 170.035 300.554 -129.26 -220.337 119.695 779.963 PRESSAVG: 43583500 5.61312 -7.74848 6.9904 -7.74848 -6.74276 -13.6607 6.9904 -13.6607 18.4807 GPRESSAVG: 43583500 5.81184 -8.03179 6.43632 -7.06518 -6.74747 -16.982 6.77437 -11.1712 17.9054 TIMING: 43583500 CPU: 22573.6, 0.00838992/step Wall: 22573.6, 0.00838992/step, 14.9539 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43583500 1856.8952 10325.1655 6932.3182 88.8347 -68030.9053 -522.0859 0.0000 0.0000 21925.5081 -27424.2695 309.8404 -49349.7776 -27258.1769 309.1122 348.9746 363.5484 309290.8013 5.7837 5.6566 PRESSURE: 43584000 -171.417 14.4036 81.9567 14.4036 538.441 218.593 81.9567 218.593 783.128 GPRESSURE: 43584000 -70.7247 -155.116 164.113 22.0773 452.647 221.229 -30.126 59.4031 793.447 PRESSAVG: 43584000 26.7482 0.207887 -32.3632 0.207887 -59.8258 24.7022 -32.3632 24.7022 27.4203 GPRESSAVG: 43584000 28.7316 0.276463 -30.9672 -0.912106 -61.3263 26.4539 -33.7577 20.2011 29.7707 TIMING: 43584000 CPU: 22577.8, 0.0084281/step Wall: 22577.8, 0.0084281/step, 15.0207 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43584000 1828.8503 10223.8321 6867.7957 77.5346 -67875.8921 -580.5086 0.0000 0.0000 21836.3459 -27622.0421 308.5804 -49458.3880 -27446.4319 308.9032 383.3841 391.7900 310560.8070 -1.8858 -0.9413 LDB: ============= START OF LOAD BALANCING ============== 22582.6 LDB: ============== END OF LOAD BALANCING =============== 22582.6 LDB: =============== DONE WITH MIGRATION ================ 22582.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22582.9 LDB: Largest compute 131 load 0.038487 is 12.9% of average load 0.297419 LDB: Average compute 0.010238 is 3.4% of average load 0.297419 LDB: TIME 22582.9 LOAD: AVG 0.297419 MAX 0.316566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22582.9 LOAD: AVG 0.297419 MAX 0.316566 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22582.9 LOAD: AVG 0.297419 MAX 0.313302 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22582.9 LDB: =============== DONE WITH MIGRATION ================ 22582.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43584500 128.439 -106.589 -9.6456 -106.589 -614.228 186.932 -9.6456 186.932 37.2252 GPRESSURE: 43584500 149.218 4.75857 -184.15 -301.178 -533.141 134.555 -55.23 144.496 2.69627 PRESSAVG: 43584500 9.75902 -5.41655 8.05511 -5.41655 -64.6428 27.8879 8.05511 27.8879 17.7235 GPRESSAVG: 43584500 9.90307 -5.74046 7.25331 -6.53515 -65.2407 26.1776 7.13651 30.3964 17.8143 TIMING: 43584500 CPU: 22582, 0.00845917/step Wall: 22582, 0.00845917/step, 15.0749 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43584500 1909.1606 10291.1671 6812.6422 83.7238 -67850.5866 -558.9182 0.0000 0.0000 21684.7862 -27628.0248 306.4387 -49312.8110 -27464.2534 307.9670 -149.5211 -127.0757 309694.4274 -12.3868 -12.5078 WRITING COORDINATES TO DCD FILE AT STEP 43585000 WRITING COORDINATES TO RESTART FILE AT STEP 43585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43585000 -34.247 -235.5 -321.086 -235.5 -156.403 -257.812 -321.086 -257.812 -612.57 GPRESSURE: 43585000 46.1203 -236.022 -302.298 -52.7697 -30.4824 -357.495 -123.874 -286.478 -761.603 PRESSAVG: 43585000 74.5847 -6.32886 -15.927 -6.32886 14.0213 -9.83705 -15.927 -9.83705 15.3039 GPRESSAVG: 43585000 74.075 -5.45177 -15.6821 -7.50273 13.6261 -10.2909 -13.7889 -9.86123 13.9373 TIMING: 43585000 CPU: 22586.3, 0.00847176/step Wall: 22586.3, 0.00847175/step, 15.0962 hours remaining, 3845.140625 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: 43585000 1811.7150 10394.6911 6867.9058 86.7377 -67824.5126 -681.4283 0.0000 0.0000 21891.5690 -27453.3223 309.3608 -49344.8913 -27282.0947 308.2823 -267.7397 -248.6550 311234.3022 34.6366 33.8795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43585000 PRESSURE: 43585500 -55.9294 368.737 12.8617 368.737 -63.3538 -88.9559 12.8617 -88.9559 -57.702 GPRESSURE: 43585500 -108.78 388.166 67.1879 205.061 -94.935 -33.5023 100.83 -10.4607 54.4023 PRESSAVG: 43585500 108.558 -0.655758 -22.1031 -0.655758 -86.0996 8.82081 -22.1031 8.82081 0.565767 GPRESSAVG: 43585500 109.152 1.43645 -21.5796 -0.909926 -88.1698 7.25504 -23.2115 7.66907 0.527264 TIMING: 43585500 CPU: 22590.5, 0.00844353/step Wall: 22590.5, 0.00844353/step, 15.0447 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43585500 1809.0221 10348.2414 6846.0468 76.6999 -67728.6788 -663.5606 0.0000 0.0000 21767.3403 -27544.8890 307.6053 -49312.2293 -27372.3682 308.4068 -58.9951 -49.7711 310849.3947 7.6747 7.1698 LDB: ============= START OF LOAD BALANCING ============== 22596.1 LDB: ============== END OF LOAD BALANCING =============== 22596.1 LDB: =============== DONE WITH MIGRATION ================ 22596.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22596.5 LDB: Largest compute 1114 load 0.039908 is 13.4% of average load 0.296894 LDB: Average compute 0.010192 is 3.4% of average load 0.296894 LDB: TIME 22596.5 LOAD: AVG 0.296894 MAX 0.330093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22596.5 LOAD: AVG 0.296894 MAX 0.330093 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22596.5 LOAD: AVG 0.296894 MAX 0.313047 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22596.5 LDB: =============== DONE WITH MIGRATION ================ 22596.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43586000 305.305 -397.416 263.097 -397.416 -24.0768 -31.386 263.097 -31.386 90.4374 GPRESSURE: 43586000 399.813 -369.181 96.1333 -343.005 -116.018 -12.3856 242.34 -96.3467 146.866 PRESSAVG: 43586000 69.1639 -23.7688 36.5282 -23.7688 -88.863 59.5802 36.5282 59.5802 6.85123 GPRESSAVG: 43586000 69.5476 -25.9833 37.9044 -22.5101 -89.4432 59.4556 37.1523 61.1259 6.62988 TIMING: 43586000 CPU: 22594.7, 0.00849579/step Wall: 22594.7, 0.00849579/step, 15.1367 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43586000 1865.4996 10354.5387 6902.1148 76.3228 -68138.1901 -519.4121 0.0000 0.0000 21850.3257 -27608.8006 308.7780 -49459.1263 -27442.1059 308.8737 123.8886 143.5537 310265.7783 -4.2826 -4.4219 PRESSURE: 43586500 -7.13511 119.538 -268.396 119.538 -304.618 -226.68 -268.396 -226.68 -575.153 GPRESSURE: 43586500 -73.7052 211.4 -497.976 109.372 -264.643 -241.636 52.5992 -277.051 -461.997 PRESSAVG: 43586500 22.3606 -15.5646 -26.1359 -15.5646 -4.05697 3.69964 -26.1359 3.69964 9.11429 GPRESSAVG: 43586500 22.0187 -13.5217 -25.147 -14.1035 -4.13889 2.87451 -25.6943 1.70787 9.8464 TIMING: 43586500 CPU: 22598.9, 0.0084017/step Wall: 22598.9, 0.0084017/step, 14.9679 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43586500 1833.8866 10344.7412 6916.7134 79.2853 -67997.4115 -702.4885 0.0000 0.0000 21959.2295 -27566.0439 310.3170 -49525.2734 -27390.1077 308.3216 -295.6351 -266.7817 311821.6803 9.1393 9.2421 PRESSURE: 43587000 -91.474 105.087 -125.179 105.087 6.94116 248.672 -125.179 248.672 -196.072 GPRESSURE: 43587000 -51.8135 167.157 49.0649 131.974 -93.7656 121.813 74.554 181.713 -170.299 PRESSAVG: 43587000 -16.759 6.79871 13.9103 6.79871 4.98318 45.2192 13.9103 45.2192 1.08062 GPRESSAVG: 43587000 -15.0232 4.66188 15.8505 5.60231 4.53882 43.1457 12.9236 43.4058 1.8093 TIMING: 43587000 CPU: 22603.1, 0.00839092/step Wall: 22603.1, 0.00839092/step, 14.9475 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43587000 1879.0754 10487.5084 6876.0419 87.1154 -67843.8388 -640.1891 0.0000 0.0000 21892.6852 -27261.6016 309.3766 -49154.2868 -27093.9465 309.8527 -93.5349 -105.2928 310574.9320 -3.5651 -2.8917 PRESSURE: 43587500 75.6171 -138.206 466.272 -138.206 481.056 409.166 466.272 409.166 206.089 GPRESSURE: 43587500 105.444 -203.956 282.868 -259.977 386.265 194.423 362.063 303.294 310.31 PRESSAVG: 43587500 38.9332 13.9048 -7.63014 13.9048 31.4493 36.8204 -7.63014 36.8204 38.7169 GPRESSAVG: 43587500 37.8045 14.5665 -8.82566 13.3191 31.5438 38.6663 -6.78855 36.3014 36.165 TIMING: 43587500 CPU: 22607.4, 0.00845027/step Wall: 22607.4, 0.00845027/step, 15.052 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43587500 1815.0902 10438.9059 6857.5032 81.4530 -67987.4068 -585.6128 0.0000 0.0000 21940.5269 -27439.5404 310.0527 -49380.0673 -27261.8441 310.9404 254.2540 267.3398 309802.3188 36.3665 35.1711 LDB: ============= START OF LOAD BALANCING ============== 22609.6 LDB: ============== END OF LOAD BALANCING =============== 22609.6 LDB: =============== DONE WITH MIGRATION ================ 22609.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22609.9 LDB: Largest compute 754 load 0.037894 is 12.7% of average load 0.297570 LDB: Average compute 0.010226 is 3.4% of average load 0.297570 LDB: TIME 22609.9 LOAD: AVG 0.29757 MAX 0.325084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22609.9 LOAD: AVG 0.29757 MAX 0.325084 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22609.9 LOAD: AVG 0.29757 MAX 0.312852 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22610 LDB: =============== DONE WITH MIGRATION ================ 22610 Info: useSync: 1 useProxySync: 0 PRESSURE: 43588000 -191.445 224.082 136.819 224.082 -497.591 24.3174 136.819 24.3174 302.232 GPRESSURE: 43588000 -177.506 223.274 237.533 222.503 -536.527 182.489 116.789 44.8984 354.323 PRESSAVG: 43588000 32.7896 52.5301 32.4755 52.5301 -11.5633 39.7704 32.4755 39.7704 17.7165 GPRESSAVG: 43588000 34.4034 52.9974 32.5309 53.9283 -12.1348 39.4744 36.1153 39.5161 15.8219 TIMING: 43588000 CPU: 22611.6, 0.00842199/step Wall: 22611.6, 0.00842199/step, 15.0005 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43588000 1905.7150 10330.0154 6908.3139 77.4762 -67694.7136 -739.4175 0.0000 0.0000 21918.9263 -27293.6843 309.7474 -49212.6106 -27119.1879 310.8456 -128.9345 -119.9034 310401.8613 12.9809 12.6968 PRESSURE: 43588500 515.534 94.9005 75.6493 94.9005 511.403 -4.38646 75.6493 -4.38646 303.522 GPRESSURE: 43588500 652.417 303.893 -88.2885 -5.66852 421.842 -29.6335 109.974 -95.8139 320.857 PRESSAVG: 43588500 58.4506 90.7082 23.9927 90.7082 -18.7793 13.2442 23.9927 13.2442 3.99778 GPRESSAVG: 43588500 57.3271 90.2384 24.3593 89.4846 -19.0024 13.5594 24.1236 11.5792 5.02005 TIMING: 43588500 CPU: 22615.8, 0.00840773/step Wall: 22615.8, 0.00840773/step, 14.9739 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43588500 1874.5129 10458.9302 6856.0987 85.2697 -67819.8078 -584.3238 0.0000 0.0000 22062.1774 -27067.1428 311.7718 -49129.3202 -26897.3173 311.3457 443.4863 465.0383 309400.7195 14.5564 14.4483 PRESSURE: 43589000 106.878 301.093 46.4209 301.093 288.55 55.4016 46.4209 55.4016 -281.825 GPRESSURE: 43589000 157.158 239.898 248.929 304.849 278.529 45.5747 -116 -107.397 -207.238 PRESSAVG: 43589000 60.6767 78.1641 -17.1431 78.1641 -21.2275 35.746 -17.1431 35.746 -3.05739 GPRESSAVG: 43589000 58.4188 79.4993 -15.187 76.5426 -20.0996 37.0043 -17.379 34.3547 -3.75661 TIMING: 43589000 CPU: 22620, 0.00842526/step Wall: 22620, 0.00842525/step, 15.004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43589000 1881.8255 10337.6456 6907.0895 72.3387 -67526.9350 -659.4411 0.0000 0.0000 22027.5553 -26959.9214 311.2825 -48987.4768 -26797.5033 311.5009 37.8678 76.1497 311579.1244 12.1306 11.5209 LDB: ============= START OF LOAD BALANCING ============== 22623.1 LDB: ============== END OF LOAD BALANCING =============== 22623.1 LDB: =============== DONE WITH MIGRATION ================ 22623.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22623.4 LDB: Largest compute 754 load 0.037585 is 12.6% of average load 0.297629 LDB: Average compute 0.010214 is 3.4% of average load 0.297629 LDB: TIME 22623.4 LOAD: AVG 0.297629 MAX 0.322556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22623.4 LOAD: AVG 0.297629 MAX 0.322556 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22623.4 LOAD: AVG 0.297629 MAX 0.31333 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22623.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22623.4 PRESSURE: 43589500 287.898 -253.033 41.7401 -253.033 1.1357 116.87 41.7401 116.87 587.893 GPRESSURE: 43589500 183.963 -170.41 112.97 -145.674 166.938 103.639 -51.5104 -17.9707 568.013 PRESSAVG: 43589500 48.4305 3.37808 2.31492 3.37808 -31.8215 -9.30642 2.31492 -9.30642 -13.8242 GPRESSAVG: 43589500 46.9995 2.8233 1.58606 4.38118 -30.2827 -8.16068 1.256 -10.7985 -13.439 TIMING: 43589500 CPU: 22624.2, 0.00840166/step Wall: 22624.2, 0.00840166/step, 14.9608 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43589500 1863.1373 10407.6693 6847.9700 100.2798 -67554.7531 -709.6942 0.0000 0.0000 22070.5991 -26974.7917 311.8908 -49045.3909 -26795.4329 310.9334 292.3089 306.3047 310908.4089 0.9283 1.0926 WRITING COORDINATES TO DCD FILE AT STEP 43590000 WRITING COORDINATES TO RESTART FILE AT STEP 43590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43590000 -146.116 -197.934 519.253 -197.934 46.3222 130.121 519.253 130.121 -84.294 GPRESSURE: 43590000 -223.966 -118.015 649.042 -298.963 15.7109 112.146 459.946 -117.305 23.2204 PRESSAVG: 43590000 26.7177 14.9354 -17.6143 14.9354 -28.9436 20.8323 -17.6143 20.8323 -32.8015 GPRESSAVG: 43590000 28.0739 15.3269 -17.3421 13.5796 -31.9551 18.3358 -15.7261 22.6618 -32.1657 TIMING: 43590000 CPU: 22628.4, 0.0084126/step Wall: 22628.4, 0.0084126/step, 14.9791 hours remaining, 3845.140625 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: 43590000 1831.9248 10444.2333 6905.0633 87.4637 -67851.3209 -562.1887 0.0000 0.0000 22123.1299 -27021.6946 312.6331 -49144.8246 -26857.2421 311.7283 -61.3628 -61.6782 312752.7812 -11.6758 -12.0156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43590000 PRESSURE: 43590500 -479.154 -47.1908 311.786 -47.1908 685.208 -305.688 311.786 -305.688 30.8854 GPRESSURE: 43590500 -280.029 -107.741 242.592 23.6559 531.029 -166.819 428.341 -325.025 59.009 PRESSAVG: 43590500 -35.4767 -68.1746 68.6532 -68.1746 13.9484 -10.1518 68.6532 -10.1518 -15.8184 GPRESSAVG: 43590500 -38.0885 -65.8351 66.6581 -67.3853 13.7755 -7.80811 69.8186 -11.8895 -16.0809 TIMING: 43590500 CPU: 22632.6, 0.00842987/step Wall: 22632.6, 0.00842987/step, 15.0087 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43590500 1897.6727 10496.3643 6876.7437 90.2788 -67784.8924 -602.8161 0.0000 0.0000 21966.4298 -27060.2193 310.4187 -49026.6490 -26900.0616 311.3460 78.9799 103.3362 311712.8940 -12.4489 -13.4646 LDB: ============= START OF LOAD BALANCING ============== 22636.5 LDB: ============== END OF LOAD BALANCING =============== 22636.5 LDB: =============== DONE WITH MIGRATION ================ 22636.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22636.9 LDB: Largest compute 94 load 0.039047 is 13.1% of average load 0.297055 LDB: Average compute 0.010198 is 3.4% of average load 0.297055 LDB: TIME 22636.9 LOAD: AVG 0.297055 MAX 0.323854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22636.9 LOAD: AVG 0.297055 MAX 0.323854 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22636.9 LOAD: AVG 0.297055 MAX 0.313102 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22636.9 LDB: =============== DONE WITH MIGRATION ================ 22636.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43591000 -651.719 -15.2242 98.6503 -15.2242 -187.916 -96.756 98.6503 -96.756 -96.3295 GPRESSURE: 43591000 -495.913 19.4236 201.675 -59.201 -213.011 -112.522 85.7744 -77.649 -89.5458 PRESSAVG: 43591000 -23.1787 96.8243 1.062 96.8243 12.8034 6.36861 1.062 6.36861 37.0184 GPRESSAVG: 43591000 -24.2048 95.6691 1.90774 96.5297 14.0329 4.92144 1.1224 6.37999 38.5973 TIMING: 43591000 CPU: 22636.8, 0.00844755/step Wall: 22636.8, 0.00844755/step, 15.039 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43591000 1824.8022 10251.4391 6906.6281 83.7981 -67627.9017 -692.9753 0.0000 0.0000 21953.1749 -27301.0347 310.2314 -49254.2095 -27128.3098 309.4723 -311.9884 -266.1567 312774.5582 8.8810 9.4751 PRESSURE: 43591500 44.3693 -430.612 141.961 -430.612 418.202 72.7998 141.961 72.7998 117.127 GPRESSURE: 43591500 197.381 -313.781 230.789 -277.369 311.401 25.1185 199.166 27.7078 164.115 PRESSAVG: 43591500 3.66554 33.1217 -21.7398 33.1217 28.7054 48.4303 -21.7398 48.4303 -15.6851 GPRESSAVG: 43591500 2.61293 34.6108 -20.2206 32.5785 28.5131 48.7378 -22.1697 48.2779 -15.4394 TIMING: 43591500 CPU: 22641, 0.00836354/step Wall: 22641, 0.00836354/step, 14.8883 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43591500 1879.3335 10311.1118 6854.0462 78.9875 -67887.9563 -565.8987 0.0000 0.0000 21858.3288 -27472.0473 308.8911 -49330.3761 -27314.0373 309.6739 193.2328 224.2992 311555.0736 5.5619 5.2289 PRESSURE: 43592000 0.00332544 85.9551 -23.7113 85.9551 50.6102 -66.8812 -23.7113 -66.8812 -1049.1 GPRESSURE: 43592000 14.1504 197.401 -221.247 -125.352 86.0927 -120.58 -129.657 112.126 -1050.1 PRESSAVG: 43592000 -9.16726 33.4007 20.3016 33.4007 25.9488 17.5784 20.3016 17.5784 17.0762 GPRESSAVG: 43592000 -9.00739 33.7873 19.9257 33.1843 24.2751 19.4713 22.706 19.0828 17.4865 TIMING: 43592000 CPU: 22645.2, 0.00837972/step Wall: 22645.2, 0.00837972/step, 14.9159 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43592000 1845.7483 10356.3460 6923.7706 75.7235 -67832.3725 -615.9179 0.0000 0.0000 21919.6139 -27327.0881 309.7571 -49246.7020 -27148.0797 309.3938 -332.8292 -316.6193 311056.4655 11.2859 10.9181 LDB: ============= START OF LOAD BALANCING ============== 22650 LDB: ============== END OF LOAD BALANCING =============== 22650 LDB: =============== DONE WITH MIGRATION ================ 22650 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22650.3 LDB: Largest compute 144 load 0.042961 is 14.4% of average load 0.297664 LDB: Average compute 0.010224 is 3.4% of average load 0.297664 LDB: TIME 22650.3 LOAD: AVG 0.297664 MAX 0.325344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22650.3 LOAD: AVG 0.297664 MAX 0.325344 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22650.3 LOAD: AVG 0.297664 MAX 0.313836 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22650.3 LDB: =============== DONE WITH MIGRATION ================ 22650.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43592500 465.611 -255.645 310.226 -255.645 -134.852 57.3382 310.226 57.3382 -216.161 GPRESSURE: 43592500 410.031 -222.459 442.579 -153.285 -113.762 127.974 55.5605 -211.18 -192.203 PRESSAVG: 43592500 53.0895 -46.5793 25.7155 -46.5793 -54.5465 38.5102 25.7155 38.5102 -9.60602 GPRESSAVG: 43592500 54.608 -45.3405 26.2542 -46.9595 -53.6556 38.2646 24.6162 38.1773 -9.56661 TIMING: 43592500 CPU: 22649.4, 0.00843542/step Wall: 22649.4, 0.00843542/step, 15.0139 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43592500 1916.9877 10417.7801 6850.6455 92.0258 -68058.9538 -402.8928 0.0000 0.0000 21987.3403 -27197.0671 310.7142 -49184.4075 -27025.7473 310.2219 38.1993 34.6887 311280.0257 -3.6877 -2.8714 PRESSURE: 43593000 398.4 -172.202 -148.561 -172.202 -117.106 348.827 -148.561 348.827 386.832 GPRESSURE: 43593000 239.082 -192.781 -143.228 -70.0979 10.3321 224.745 -199.943 267.665 471.522 PRESSAVG: 43593000 7.58203 52.8755 -13.7343 52.8755 4.35798 10.7124 -13.7343 10.7124 -16.9856 GPRESSAVG: 43593000 5.34882 52.2979 -14.97 52.7717 4.11803 12.7838 -12.9024 10.5004 -15.0875 TIMING: 43593000 CPU: 22653.6, 0.00839238/step Wall: 22653.6, 0.00839238/step, 14.9361 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43593000 1846.2837 10431.3179 6870.7488 85.0482 -67811.3757 -503.8574 0.0000 0.0000 21843.9270 -27237.9075 308.6876 -49081.8345 -27063.9501 310.8317 222.7084 240.3121 311957.9861 -1.6819 -1.8736 PRESSURE: 43593500 86.5435 285.8 -115.591 285.8 653.882 168.122 -115.591 168.122 -15.4868 GPRESSURE: 43593500 119.789 445.836 -114.977 165.434 659.458 224.588 -80.3977 98.1895 -2.21016 PRESSAVG: 43593500 -16.2374 26.1753 -17.3776 26.1753 40.2989 26.1194 -17.3776 26.1194 9.46938 GPRESSAVG: 43593500 -13.7456 24.6402 -14.3213 24.3402 41.0534 25.7373 -17.4507 27.5543 8.90204 TIMING: 43593500 CPU: 22657.8, 0.0083011/step Wall: 22657.8, 0.0083011/step, 14.7725 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43593500 1850.6768 10376.0625 6861.0172 76.5427 -67985.8907 -385.2092 0.0000 0.0000 22032.1999 -27174.6008 311.3481 -49206.8007 -26996.2400 310.6201 241.6461 259.0121 309646.0767 11.1769 12.0700 LDB: ============= START OF LOAD BALANCING ============== 22663.3 LDB: ============== END OF LOAD BALANCING =============== 22663.3 LDB: =============== DONE WITH MIGRATION ================ 22663.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22663.7 LDB: Largest compute 2950 load 0.038465 is 13.0% of average load 0.295727 LDB: Average compute 0.010161 is 3.4% of average load 0.295727 LDB: TIME 22663.7 LOAD: AVG 0.295727 MAX 0.323212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22663.7 LOAD: AVG 0.295727 MAX 0.323212 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22663.7 LOAD: AVG 0.295727 MAX 0.311785 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22663.7 LDB: =============== DONE WITH MIGRATION ================ 22663.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43594000 -475.466 250.464 455.18 250.464 18.6272 -273.969 455.18 -273.969 96.1871 GPRESSURE: 43594000 -434.976 220.846 391.836 149.163 65.7149 -316.393 441.873 -157.859 145.178 PRESSAVG: 43594000 -12.029 19.3499 -29.3146 19.3499 0.93712 75.4447 -29.3146 75.4447 7.60837 GPRESSAVG: 43594000 -13.354 18.0968 -28.1795 19.0515 1.64469 75.1277 -28.9703 74.1487 8.56373 TIMING: 43594000 CPU: 22662, 0.00838121/step Wall: 22662, 0.00838121/step, 14.9139 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43594000 1852.7260 10334.8938 6840.8315 83.1746 -67778.7260 -542.0980 0.0000 0.0000 22045.9659 -27163.2322 311.5427 -49209.1981 -26993.4512 310.6192 -120.2173 -74.6943 312259.4788 -1.1612 -1.0485 PRESSURE: 43594500 -30.5107 416.608 113.252 416.608 -114.151 -325.435 113.252 -325.435 178.029 GPRESSURE: 43594500 57.4281 197.958 50.8202 186.955 -163.915 -109.837 3.88776 -169.408 148.715 PRESSAVG: 43594500 15.081 -9.04097 -20.0702 -9.04097 15.3218 29.3036 -20.0702 29.3036 2.94958 GPRESSAVG: 43594500 14.3557 -12.7589 -19.7673 -8.36255 16.8546 28.0907 -22.9363 30.7449 2.19554 TIMING: 43594500 CPU: 22666.2, 0.00837116/step Wall: 22666.2, 0.00837116/step, 14.8948 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43594500 1864.2727 10266.7158 6837.5396 73.5417 -67744.7592 -496.2345 0.0000 0.0000 22082.5626 -27116.3613 312.0598 -49198.9239 -26949.4295 310.6675 11.1227 14.0761 311624.7685 11.1174 11.1353 WRITING COORDINATES TO DCD FILE AT STEP 43595000 WRITING COORDINATES TO RESTART FILE AT STEP 43595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43595000 473.363 -274.982 272.532 -274.982 100.9 107.104 272.532 107.104 -101.958 GPRESSURE: 43595000 366.227 -119.78 149.034 -455.806 90.7211 41.9585 324.152 326.068 48.916 PRESSAVG: 43595000 -88.1917 -28.7257 -9.3021 -28.7257 41.5067 1.33472 -9.3021 1.33472 1.23406 GPRESSAVG: 43595000 -88.5919 -26.6188 -10.1518 -29.8691 40.542 1.83088 -9.79316 1.00141 1.02537 TIMING: 43595000 CPU: 22670.4, 0.00843016/step Wall: 22670.4, 0.00843016/step, 14.9987 hours remaining, 3845.140625 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: 43595000 1833.9036 10369.3390 6883.7598 92.6194 -68006.8224 -434.4251 0.0000 0.0000 21849.4827 -27412.1431 308.7661 -49261.6258 -27246.0468 309.4007 157.4349 168.6215 311129.2521 -15.1503 -15.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43595000 PRESSURE: 43595500 -372.269 215.969 -124.194 215.969 -235.143 -32.3513 -124.194 -32.3513 219.472 GPRESSURE: 43595500 -239.269 136.114 -142.654 255.815 -294.634 -44.2896 -256.248 44.0829 224.456 PRESSAVG: 43595500 -22.5215 -47.6293 29.3142 -47.6293 36.1958 -0.705977 29.3142 -0.705977 7.41534 GPRESSAVG: 43595500 -24.6975 -47.9515 30.5885 -47.3497 36.3882 -1.28065 31.0373 -1.61485 4.79722 TIMING: 43595500 CPU: 22674.6, 0.00839063/step Wall: 22674.6, 0.00839063/step, 14.9272 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43595500 1935.1091 10385.2610 6769.5127 85.5453 -67389.5570 -783.8031 0.0000 0.0000 21826.1239 -27171.8081 308.4360 -48997.9320 -26998.8436 309.2410 -129.3133 -103.1492 312478.8632 7.0299 5.4960 LDB: ============= START OF LOAD BALANCING ============== 22676.8 LDB: ============== END OF LOAD BALANCING =============== 22676.8 LDB: =============== DONE WITH MIGRATION ================ 22676.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22677.1 LDB: Largest compute 127 load 0.041383 is 14.0% of average load 0.296106 LDB: Average compute 0.010165 is 3.4% of average load 0.296106 LDB: TIME 22677.1 LOAD: AVG 0.296106 MAX 0.319883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22677.1 LOAD: AVG 0.296106 MAX 0.319883 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22677.1 LOAD: AVG 0.296106 MAX 0.312222 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22677.1 LDB: =============== DONE WITH MIGRATION ================ 22677.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43596000 -296.493 -33.5353 90.6852 -33.5353 -581.573 -43.7953 90.6852 -43.7953 -455.86 GPRESSURE: 43596000 -351.7 -220.623 121.754 -41.8165 -476.594 -13.2183 -173.652 26.4369 -394.916 PRESSAVG: 43596000 -78.3641 1.5842 30.6566 1.5842 106.78 7.18842 30.6566 7.18842 1.19157 GPRESSAVG: 43596000 -76.5602 3.52256 31.4731 2.35568 105.02 5.16341 28.2648 6.31402 0.864968 TIMING: 43596000 CPU: 22678.8, 0.00844639/step Wall: 22678.8, 0.00844639/step, 15.0252 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43596000 1898.7337 10371.7079 6828.2676 71.4944 -67629.2283 -784.2735 0.0000 0.0000 21959.8904 -27283.4077 310.3263 -49243.2981 -27109.2184 310.3554 -444.6420 -407.7369 310829.2781 9.8691 9.7749 PRESSURE: 43596500 277.685 -59.7259 113.267 -59.7259 -539.116 35.9969 113.267 35.9969 -368.447 GPRESSURE: 43596500 202.177 9.68489 82.3204 109.925 -430.939 89.9029 398.802 202.688 -378.942 PRESSAVG: 43596500 1.83862 1.5715 -6.4589 1.5715 51.4776 67.6828 -6.4589 67.6828 1.50151 GPRESSAVG: 43596500 0.696051 2.07313 -7.18192 0.954705 50.5648 68.6178 -5.07878 71.0061 3.56483 TIMING: 43596500 CPU: 22683, 0.00838456/step Wall: 22683, 0.00838456/step, 14.914 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43596500 1855.7254 10344.5917 6892.0765 88.8510 -67626.1506 -808.3291 0.0000 0.0000 22094.6766 -27158.5584 312.2310 -49253.2350 -26985.0165 310.7715 -209.9595 -202.5681 310050.5627 18.2726 18.2752 PRESSURE: 43597000 -599.925 135.939 -116.561 135.939 -396.47 189.076 -116.561 189.076 300.545 GPRESSURE: 43597000 -554.715 78.9851 -398.545 -9.06339 -344.686 276.26 11.5737 172.723 237.947 PRESSAVG: 43597000 -33.6082 47.0662 11.7391 47.0662 4.51776 15.7192 11.7391 15.7192 -18.0918 GPRESSAVG: 43597000 -34.2943 48.0459 10.2879 48.4083 6.99287 15.711 10.098 15.3179 -19.5884 TIMING: 43597000 CPU: 22687.2, 0.00840716/step Wall: 22687.2, 0.00840716/step, 14.9531 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43597000 1838.2839 10259.6781 6867.4440 80.4168 -67681.3231 -852.0913 0.0000 0.0000 22060.9938 -27426.5978 311.7550 -49487.5917 -27263.7796 310.3068 -231.9499 -220.4846 310572.7541 -15.7274 -15.6299 LDB: ============= START OF LOAD BALANCING ============== 22690.3 LDB: ============== END OF LOAD BALANCING =============== 22690.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22690.3 LDB: ============= START OF LOAD BALANCING ============== 22690.6 LDB: Largest compute 127 load 0.038738 is 13.0% of average load 0.298093 LDB: Average compute 0.010254 is 3.4% of average load 0.298093 LDB: TIME 22690.6 LOAD: AVG 0.298093 MAX 0.325688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22690.6 LOAD: AVG 0.298093 MAX 0.325688 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22690.6 LOAD: AVG 0.298093 MAX 0.314089 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22690.6 LDB: =============== DONE WITH MIGRATION ================ 22690.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43597500 116.865 -199.971 211.471 -199.971 -381.065 -451.909 211.471 -451.909 345.547 GPRESSURE: 43597500 86.3397 -167.774 258.745 -211.311 -233.338 -374.201 -43.1556 -462.245 290.258 PRESSAVG: 43597500 8.60975 47.6193 -23.8474 47.6193 38.1687 4.15748 -23.8474 4.15748 -1.26053 GPRESSAVG: 43597500 8.9815 47.6084 -25.0203 48.9068 37.4187 4.96504 -22.4471 2.20341 -1.2776 TIMING: 43597500 CPU: 22691.4, 0.00845804/step Wall: 22691.4, 0.00845803/step, 15.0424 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43597500 1865.5897 10271.5637 6852.2538 81.1346 -67977.4816 -316.4563 0.0000 0.0000 21946.0737 -27277.3223 310.1310 -49223.3960 -27106.6673 309.0354 27.1156 47.7532 311797.1181 15.1726 15.0409 PRESSURE: 43598000 36.4768 77.6094 441.442 77.6094 379.38 268.964 441.442 268.964 17.7994 GPRESSURE: 43598000 -100.558 -44.6427 359.984 78.2875 458.644 262.106 156.049 194.242 102.394 PRESSAVG: 43598000 -71.4401 3.53934 36.5936 3.53934 55.9659 -12.3057 36.5936 -12.3057 -1.88498 GPRESSAVG: 43598000 -71.3163 2.72752 37.3022 2.85934 55.8591 -13.0282 34.4039 -11.9488 -1.88316 TIMING: 43598000 CPU: 22695.6, 0.00837883/step Wall: 22695.6, 0.00837883/step, 14.9003 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43598000 1868.3341 10257.0511 6840.1414 86.4465 -67582.6420 -724.2432 0.0000 0.0000 21939.5807 -27315.3314 310.0393 -49254.9121 -27149.2989 309.7726 144.5519 153.4931 310966.6377 -5.7864 -5.7801 PRESSURE: 43598500 -243.251 167.407 49.362 167.407 -544.351 -102.367 49.362 -102.367 162.059 GPRESSURE: 43598500 -22.4252 266.12 160.267 165.507 -679.463 -95.9235 143.84 -25.5726 105.617 PRESSAVG: 43598500 -28.4736 35.592 24.1176 35.592 8.48978 36.8342 24.1176 36.8342 -8.92669 GPRESSAVG: 43598500 -29.9772 35.2374 25.0461 35.7843 9.19811 36.2443 24.4904 37.7416 -9.04487 TIMING: 43598500 CPU: 22699.8, 0.00842686/step Wall: 22699.8, 0.00842686/step, 14.9846 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43598500 1903.4985 10208.2966 6840.1246 77.6021 -67225.4043 -858.5724 0.0000 0.0000 21878.8948 -27175.5601 309.1817 -49054.4549 -27002.5342 309.4603 -208.5144 -198.7569 311724.0835 -9.6368 -9.9413 LDB: ============= START OF LOAD BALANCING ============== 22703.7 LDB: ============== END OF LOAD BALANCING =============== 22703.7 LDB: =============== DONE WITH MIGRATION ================ 22703.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22704.1 LDB: Largest compute 2936 load 0.040436 is 13.6% of average load 0.296619 LDB: Average compute 0.010204 is 3.4% of average load 0.296619 LDB: TIME 22704.1 LOAD: AVG 0.296619 MAX 0.326462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22704.1 LOAD: AVG 0.296619 MAX 0.326462 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22704.1 LOAD: AVG 0.296619 MAX 0.312667 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22704.1 LDB: =============== DONE WITH MIGRATION ================ 22704.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43599000 -242.932 -6.66917 375.263 -6.66918 214.651 158.99 375.263 158.99 -151.614 GPRESSURE: 43599000 -255.226 -21.8508 260.794 -201.725 261.83 263.467 221.328 277.783 -161.088 PRESSAVG: 43599000 25.444 -15.7223 8.9001 -15.7223 25.5921 7.23883 8.9001 7.23883 14.823 GPRESSAVG: 43599000 25.9364 -16.9857 6.67628 -14.9911 25.9241 8.57236 8.32412 8.67359 16.3064 TIMING: 43599000 CPU: 22704, 0.0084182/step Wall: 22704, 0.0084182/step, 14.968 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43599000 1873.1016 10471.7994 6860.5972 78.2965 -67544.7890 -681.4241 0.0000 0.0000 22172.0997 -26770.3186 313.3251 -48942.4184 -26594.8460 312.2635 -59.9650 -51.4945 311064.2603 21.9530 22.7223 PRESSURE: 43599500 445.267 -545.271 126.445 -545.271 218.806 90.7828 126.445 90.7828 -103.89 GPRESSURE: 43599500 434.638 -487.215 156.595 -387.11 128.815 67.5849 -47.7268 25.5681 14.4079 PRESSAVG: 43599500 -18.8995 2.46675 47.5103 2.46675 55.5041 42.8682 47.5103 42.8682 -4.58394 GPRESSAVG: 43599500 -19.511 2.63106 48.2887 3.36815 54.7466 43.9249 48.1175 40.9609 -3.97981 TIMING: 43599500 CPU: 22708.2, 0.00833419/step Wall: 22708.2, 0.00833419/step, 14.8175 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43599500 1926.6134 10488.7993 6859.4353 82.1069 -67692.0405 -541.3802 0.0000 0.0000 22046.3359 -26830.1299 311.5479 -48876.4658 -26662.3802 311.8830 186.7274 192.6202 312246.1553 10.6735 10.4186 WRITING COORDINATES TO DCD FILE AT STEP 43600000 WRITING COORDINATES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600000 191.482 -79.0604 -476.324 -79.0604 502.679 349.1 -476.324 349.1 -280.871 GPRESSURE: 43600000 178.78 -133.612 -423.07 48.3286 328.776 167.27 -379.627 224.695 -51.4389 PRESSAVG: 43600000 -48.6096 91.1235 49.2466 91.1235 50.8448 -89.7809 49.2466 -89.7809 14.6454 GPRESSAVG: 43600000 -46.7215 88.4784 49.9246 90.0811 50.4856 -88.4807 50.1281 -89.1841 14.2452 TIMING: 43600000 CPU: 22712.4, 0.00847487/step Wall: 22712.4, 0.00847487/step, 15.0664 hours remaining, 3845.140625 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: 43600000 1822.5209 10404.7483 6879.5265 78.4887 -67915.4015 -420.2337 0.0000 0.0000 21980.4825 -27169.8683 310.6173 -49150.3508 -26994.1807 311.8938 137.7632 152.0392 311460.6451 5.6269 6.0031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43600000 LDB: ============= START OF LOAD BALANCING ============== 22717.2 LDB: ============== END OF LOAD BALANCING =============== 22717.2 LDB: =============== DONE WITH MIGRATION ================ 22717.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22717.5 LDB: Largest compute 952 load 0.040223 is 13.5% of average load 0.297240 LDB: Average compute 0.010232 is 3.4% of average load 0.297240 LDB: TIME 22717.5 LOAD: AVG 0.29724 MAX 0.320448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22717.5 LOAD: AVG 0.29724 MAX 0.320448 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22717.5 LOAD: AVG 0.29724 MAX 0.313375 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22717.5 LDB: =============== DONE WITH MIGRATION ================ 22717.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43600500 180.991 133.734 -95.4245 133.734 407.457 -61.6364 -95.4245 -61.6364 95.1275 GPRESSURE: 43600500 184.004 93.4174 -139.948 28.8088 444.459 -122.914 45.7269 -162.265 166.263 PRESSAVG: 43600500 28.5119 54.9821 56.0733 54.9821 13.3574 -63.3003 56.0733 -63.3003 37.3339 GPRESSAVG: 43600500 29.3918 54.8955 58.7276 55.9601 13.5002 -64.7794 54.4422 -61.8786 37.7547 TIMING: 43600500 CPU: 22716.6, 0.00842618/step Wall: 22716.6, 0.00842617/step, 14.9787 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43600500 1893.6868 10414.2525 6841.3086 81.9416 -67845.7202 -641.0704 0.0000 0.0000 21902.6337 -27352.9674 309.5172 -49255.6011 -27188.2823 310.1441 227.8586 264.9085 311019.5531 26.4011 26.8822 PRESSURE: 43601000 197.013 174.024 -6.73088 174.024 347.545 -250.856 -6.73088 -250.856 -139.754 GPRESSURE: 43601000 261.366 168.574 74.3881 303.047 311.658 -249.696 -109.668 -80.9332 -148.495 PRESSAVG: 43601000 54.7837 21.517 -29.3628 21.517 -35.3758 -35.404 -29.3628 -35.404 -11.1806 GPRESSAVG: 43601000 56.9519 20.0618 -27.8287 23.2337 -32.9893 -35.3519 -29.5161 -36.1821 -12.86 TIMING: 43601000 CPU: 22720.8, 0.00839809/step Wall: 22720.8, 0.00839809/step, 14.9276 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43601000 1854.5224 10424.7175 6863.3589 86.4423 -68084.2751 -478.1228 0.0000 0.0000 21931.5723 -27401.7845 309.9261 -49333.3568 -27227.0366 310.3655 134.9345 141.5096 309432.1732 2.7424 3.7009 PRESSURE: 43601500 -464.903 -128.398 86.9595 -128.398 99.9972 -46.4868 86.9595 -46.4868 144.525 GPRESSURE: 43601500 -297.72 -53.8648 68.2277 -115.43 81.5419 12.6665 192.579 177.212 91.7958 PRESSAVG: 43601500 -3.29266 56.1269 15.4769 56.1269 41.124 -62.1358 15.4769 -62.1358 13.8892 GPRESSAVG: 43601500 -3.51275 57.1403 14.2437 55.1642 40.2669 -59.6691 15.8375 -62.9098 12.6895 TIMING: 43601500 CPU: 22725.1, 0.00842328/step Wall: 22725.1, 0.00842328/step, 14.9712 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43601500 1838.4141 10344.2712 6867.2356 87.5430 -67650.7769 -601.8524 0.0000 0.0000 21954.6241 -27160.5412 310.2519 -49115.1653 -26988.7267 310.4018 -73.4604 -41.4609 310758.3772 17.2402 16.4812 LDB: ============= START OF LOAD BALANCING ============== 22730.6 LDB: ============== END OF LOAD BALANCING =============== 22730.6 LDB: =============== DONE WITH MIGRATION ================ 22730.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22731 LDB: Largest compute 2960 load 0.040608 is 13.7% of average load 0.296752 LDB: Average compute 0.010214 is 3.4% of average load 0.296752 LDB: TIME 22731 LOAD: AVG 0.296752 MAX 0.319275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22731 LOAD: AVG 0.296752 MAX 0.319275 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22731 LOAD: AVG 0.296752 MAX 0.312845 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22731 LDB: =============== DONE WITH MIGRATION ================ 22731 Info: useSync: 1 useProxySync: 0 PRESSURE: 43602000 34.0665 187.377 141.675 187.377 10.0313 -64.2917 141.675 -64.2917 80.4225 GPRESSURE: 43602000 118.092 231.336 -39.7972 229.668 22.2036 -176.607 161.12 -57.1352 23.3493 PRESSAVG: 43602000 35.1987 14.9183 35.9916 14.9183 -13.8899 -62.9744 35.9916 -62.9744 -25.4464 GPRESSAVG: 43602000 36.5141 16.1613 36.4746 17.9365 -12.6084 -63.5805 36.9485 -64.1881 -26.195 TIMING: 43602000 CPU: 22729.3, 0.00842788/step Wall: 22729.3, 0.00842788/step, 14.9782 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43602000 1876.1024 10435.4711 6895.2106 74.1635 -67863.2204 -601.7503 0.0000 0.0000 22100.5255 -27083.4976 312.3137 -49184.0231 -26918.8461 311.1162 41.5068 54.5482 310115.5288 -1.3792 -0.7631 PRESSURE: 43602500 464.955 20.178 -191.923 20.178 -75.2664 -72.3531 -191.923 -72.3531 -161.572 GPRESSURE: 43602500 372.908 224.054 -251.712 18.687 13.6177 -63.2291 -238.631 -153.843 -141.868 PRESSAVG: 43602500 -17.0757 7.84737 29.3459 7.84737 55.5839 -13.6935 29.3459 -13.6935 19.898 GPRESSAVG: 43602500 -15.8225 7.57184 28.6886 7.10996 53.5777 -12.435 29.6489 -17.1782 18.8808 TIMING: 43602500 CPU: 22733.5, 0.00844303/step Wall: 22733.5, 0.00844303/step, 15.004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43602500 1818.5804 10389.1989 6831.0418 70.9182 -67635.8109 -719.7599 0.0000 0.0000 22081.9275 -27163.9040 312.0509 -49245.8315 -26987.4033 312.1050 76.0387 81.5526 310018.2275 19.4687 18.8787 PRESSURE: 43603000 -692.977 -532.73 -144.045 -532.73 880.025 -196.703 -144.045 -196.703 832.92 GPRESSURE: 43603000 -452.138 -665.918 -193.009 -522.572 828.618 18.3133 -105.302 -205.622 690.53 PRESSAVG: 43603000 -18.1489 50.1183 -10.7039 50.1183 -27.5417 -23.56 -10.7039 -23.56 8.54429 GPRESSAVG: 43603000 -17.7635 49.3671 -10.8648 51.1163 -27.3791 -23.8012 -12.9248 -22.1787 9.05381 TIMING: 43603000 CPU: 22737.7, 0.00838632/step Wall: 22737.7, 0.00838632/step, 14.902 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43603000 1919.4197 10296.1158 6858.7712 85.8055 -67801.4668 -603.4985 0.0000 0.0000 22105.0821 -27139.7710 312.3781 -49244.8531 -26964.8457 311.6947 339.9893 355.6700 310002.9732 -12.3821 -12.0296 PRESSURE: 43603500 -543.449 13.5632 -18.2362 13.5632 52.5936 -325.888 -18.2362 -325.888 -691.34 GPRESSURE: 43603500 -503.413 50.9426 34.5916 28.3549 24.0076 -90.7043 -281.258 -213.75 -599.672 PRESSAVG: 43603500 -71.4869 -20.4369 -13.8851 -20.4369 53.3789 -29.7892 -13.8851 -29.7892 -27.5248 GPRESSAVG: 43603500 -70.645 -20.5522 -15.1266 -18.8018 51.5476 -29.1 -13.3748 -27.2913 -24.0862 TIMING: 43603500 CPU: 22741.9, 0.00844838/step Wall: 22741.9, 0.00844838/step, 15.0111 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43603500 1878.7480 10407.9157 6837.6424 77.8249 -67512.9714 -718.4913 0.0000 0.0000 21745.5090 -27283.8227 307.2968 -49029.3317 -27118.4334 311.0632 -394.0651 -359.6925 311611.0169 -15.2110 -14.3945 LDB: ============= START OF LOAD BALANCING ============== 22744.1 LDB: ============== END OF LOAD BALANCING =============== 22744.1 LDB: =============== DONE WITH MIGRATION ================ 22744.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22744.5 LDB: Largest compute 143 load 0.037690 is 12.7% of average load 0.297638 LDB: Average compute 0.010213 is 3.4% of average load 0.297638 LDB: TIME 22744.5 LOAD: AVG 0.297638 MAX 0.31885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22744.5 LOAD: AVG 0.297638 MAX 0.31885 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22744.5 LOAD: AVG 0.297638 MAX 0.313641 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22744.5 LDB: =============== DONE WITH MIGRATION ================ 22744.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43604000 -98.7494 -136.051 -328.982 -136.051 -246.123 14.8502 -328.982 14.8502 224.233 GPRESSURE: 43604000 -242.601 -132.194 -385.699 -134.947 -74.2033 199.249 -124.417 -20.9426 226.735 PRESSAVG: 43604000 -22.9393 -20.8277 -30.1817 -20.8277 23.8742 15.4862 -30.1817 15.4862 -22.7079 GPRESSAVG: 43604000 -23.4654 -20.2031 -28.4104 -24.1085 23.3949 15.1933 -30.4254 16.4361 -23.339 TIMING: 43604000 CPU: 22746.1, 0.00843263/step Wall: 22746.1, 0.00843263/step, 14.982 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43604000 1917.4843 10477.8935 6772.3037 79.9313 -67752.9985 -561.4969 0.0000 0.0000 21747.2222 -27319.6605 307.3210 -49066.8827 -27158.5162 310.6659 -40.2132 -30.0230 311709.1644 -7.2577 -7.8032 PRESSURE: 43604500 938.156 -115.666 360.732 -115.666 424.39 -347.409 360.732 -347.409 87.3781 GPRESSURE: 43604500 948.243 -96.2945 233.465 -52.5653 294.88 -493.983 179.751 -409.188 183.855 PRESSAVG: 43604500 -23.317 -3.39928 -4.03523 -3.39928 -11.9323 -7.17549 -4.03523 -7.17549 33.1272 GPRESSAVG: 43604500 -22.1619 -4.01246 -3.0149 -1.67369 -11.1501 -6.40436 -2.54159 -6.60197 30.8812 TIMING: 43604500 CPU: 22750.4, 0.00848032/step Wall: 22750.4, 0.00848032/step, 15.0655 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43604500 1875.8361 10343.8505 6846.9083 89.5197 -67848.6623 -410.5649 0.0000 0.0000 21940.0629 -27163.0496 310.0461 -49103.1124 -26992.5687 311.1767 483.3078 475.6593 310423.8033 -0.7074 -0.8102 WRITING COORDINATES TO DCD FILE AT STEP 43605000 WRITING COORDINATES TO RESTART FILE AT STEP 43605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43605000 355.529 -57.3757 -400.808 -57.3757 -138.308 -605.879 -400.808 -605.879 600.967 GPRESSURE: 43605000 352.256 20.5239 -236.183 -153.965 -39.7361 -650.261 -486.951 -530.823 554.57 PRESSAVG: 43605000 -16.7744 23.9683 23.3231 23.9683 45.0033 -68.9537 23.3231 -68.9537 32.3709 GPRESSAVG: 43605000 -17.4179 25.7403 23.7593 22.6246 43.8883 -68.1959 23.8397 -67.5696 32.4362 TIMING: 43605000 CPU: 22754.6, 0.00851911/step Wall: 22754.6, 0.00851911/step, 15.1332 hours remaining, 3845.140625 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: 43605000 1855.1418 10282.5722 6834.1821 79.4880 -67522.3514 -561.5948 0.0000 0.0000 22035.3810 -26997.1810 311.3931 -49032.5621 -26826.4362 310.6545 272.7294 289.0300 311461.6525 20.1999 19.6355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43605000 LDB: ============= START OF LOAD BALANCING ============== 22757.7 LDB: ============== END OF LOAD BALANCING =============== 22757.7 LDB: =============== DONE WITH MIGRATION ================ 22757.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22758.1 LDB: Largest compute 754 load 0.039047 is 13.2% of average load 0.295963 LDB: Average compute 0.010161 is 3.4% of average load 0.295963 LDB: TIME 22758.1 LOAD: AVG 0.295963 MAX 0.320166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22758.1 LOAD: AVG 0.295963 MAX 0.320166 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22758.1 LOAD: AVG 0.295963 MAX 0.312159 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22758.1 LDB: =============== DONE WITH MIGRATION ================ 22758.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43605500 97.4835 282.6 204.014 282.6 -11.068 -347.301 204.014 -347.301 172.184 GPRESSURE: 43605500 222.943 272.892 40.8454 365.647 95.0632 -384.434 189.351 -88.3352 12.121 PRESSAVG: 43605500 36.0511 56.6965 -6.59839 56.6965 -29.6538 -39.2898 -6.59839 -39.2898 -10.7293 GPRESSAVG: 43605500 36.518 58.5887 -6.74805 55.4837 -29.0356 -40.359 -5.47776 -39.9758 -10.3872 TIMING: 43605500 CPU: 22758.9, 0.00846549/step Wall: 22758.9, 0.00846549/step, 15.0368 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43605500 1887.2826 10394.3120 6816.3389 87.3689 -67788.1293 -538.5998 0.0000 0.0000 22332.4303 -26808.9963 315.5908 -49141.4266 -26631.2625 311.8562 86.1999 110.0424 310858.7815 -1.4440 -0.9683 PRESSURE: 43606000 -762.751 -268.873 211.738 -268.873 -683.4 -476.839 211.738 -476.839 -88.9893 GPRESSURE: 43606000 -707.934 -219.665 300.259 -273.644 -525.624 -412.826 215.455 -562.159 -234.323 PRESSAVG: 43606000 -12.9969 18.2176 45.4736 18.2176 23.5814 -34.0365 45.4736 -34.0365 36.4893 GPRESSAVG: 43606000 -12.7197 20.9695 45.7202 17.6685 23.5423 -34.4293 43.8249 -33.7409 36.1316 TIMING: 43606000 CPU: 22763.1, 0.00844267/step Wall: 22763.1, 0.00844267/step, 14.9951 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43606000 1826.5787 10312.9390 6854.0658 89.7042 -67468.9040 -869.8974 0.0000 0.0000 22280.5173 -26974.9963 314.8572 -49255.5136 -26796.2673 312.7523 -511.7132 -489.2937 309392.4223 15.6912 15.6514 PRESSURE: 43606500 400.735 475.669 255.273 475.669 92.8862 -64.5539 255.273 -64.5539 84.0757 GPRESSURE: 43606500 243.285 424.586 234.003 411.705 220.764 -124.985 212.494 -83.7911 206.962 PRESSAVG: 43606500 18.5214 54.3191 14.1736 54.3191 71.3734 -20.6392 14.1736 -20.6392 3.66216 GPRESSAVG: 43606500 15.1084 53.0741 12.3465 55.9116 72.3406 -20.9641 14.5047 -22.0774 5.58639 TIMING: 43606500 CPU: 22767.3, 0.00850196/step Wall: 22767.3, 0.00850196/step, 15.0992 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43606500 1841.3943 10273.0376 6754.2029 83.6130 -67545.1986 -789.4711 0.0000 0.0000 22078.2784 -27304.1434 311.9993 -49382.4218 -27132.6937 311.4070 192.5655 223.6703 310620.8693 31.1857 31.0118 LDB: ============= START OF LOAD BALANCING ============== 22771.3 LDB: ============== END OF LOAD BALANCING =============== 22771.3 LDB: =============== DONE WITH MIGRATION ================ 22771.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22771.6 LDB: Largest compute 3190 load 0.039185 is 13.1% of average load 0.299172 LDB: Average compute 0.010273 is 3.4% of average load 0.299172 LDB: TIME 22771.6 LOAD: AVG 0.299172 MAX 0.318894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22771.6 LOAD: AVG 0.299172 MAX 0.318894 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22771.6 LOAD: AVG 0.299172 MAX 0.315502 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22771.6 LDB: =============== DONE WITH MIGRATION ================ 22771.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43607000 -166.711 -221.653 -257.724 -221.653 367.173 75.1763 -257.724 75.1763 -62.8877 GPRESSURE: 43607000 26.6848 -226.213 -58.7908 -139.816 372.495 -49.2763 -259.29 93.2529 -153.439 PRESSAVG: 43607000 -1.00182 82.5696 -9.8022 82.5696 4.5374 -48.6444 -9.8022 -48.6444 -28.0313 GPRESSAVG: 43607000 -0.38479 81.7082 -9.06874 83.9744 5.31424 -50.6914 -10.3375 -48.2244 -29.7104 TIMING: 43607000 CPU: 22771.6, 0.00844828/step Wall: 22771.6, 0.00844827/step, 15.0027 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43607000 1889.3932 10322.3328 6771.3171 82.0821 -67806.1570 -613.7940 0.0000 0.0000 22040.9576 -27313.8682 311.4719 -49354.8259 -27145.9832 310.3210 45.8580 81.9135 309880.8376 -8.1652 -8.2603 PRESSURE: 43607500 165.293 -123.113 -91.8452 -123.113 376.948 127.591 -91.8452 127.591 -354.654 GPRESSURE: 43607500 44.1562 -281.508 53.2328 -237.441 480.227 212.399 -77.3179 156.836 -221.795 PRESSAVG: 43607500 -11.6793 16.993 17.9147 16.993 -2.43011 -77.6461 17.9147 -77.6461 -15.1182 GPRESSAVG: 43607500 -12.5625 18.3821 16.5753 15.824 -2.0087 -75.6276 16.9856 -77.3434 -14.5489 TIMING: 43607500 CPU: 22775.8, 0.00841802/step Wall: 22775.8, 0.00841802/step, 14.9478 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43607500 1886.7251 10408.9578 6810.1240 92.9572 -67703.9850 -551.4674 0.0000 0.0000 21861.0823 -27195.6060 308.9300 -49056.6883 -27031.1614 309.8695 62.5291 100.8628 310481.8036 -9.7425 -9.7067 PRESSURE: 43608000 -214.445 -23.5361 -101.111 -23.5361 28.195 -44.7929 -101.111 -44.7929 357.781 GPRESSURE: 43608000 -4.38347 -47.8826 -75.695 -52.4588 -71.5569 -40.6045 -139.835 -79.3998 326.807 PRESSAVG: 43608000 -8.34527 8.57806 -13.7676 8.57806 13.5409 0.779183 -13.7676 0.779183 9.40875 GPRESSAVG: 43608000 -8.99334 10.267 -14.8543 7.53678 15.7592 3.44716 -13.5328 0.511888 9.70176 TIMING: 43608000 CPU: 22780, 0.00847077/step Wall: 22780, 0.00847077/step, 15.0403 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43608000 1892.5987 10422.2393 6822.2197 68.4015 -67551.0486 -770.7857 0.0000 0.0000 21901.5804 -27214.7946 309.5023 -49116.3750 -27042.8989 311.3714 57.1771 83.6223 310475.9802 4.8681 5.4892 LDB: ============= START OF LOAD BALANCING ============== 22784.8 LDB: ============== END OF LOAD BALANCING =============== 22784.8 LDB: =============== DONE WITH MIGRATION ================ 22784.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22785.1 LDB: Largest compute 128 load 0.038857 is 13.1% of average load 0.297291 LDB: Average compute 0.010198 is 3.4% of average load 0.297291 LDB: TIME 22785.1 LOAD: AVG 0.297291 MAX 0.321032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22785.1 LOAD: AVG 0.297291 MAX 0.321032 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22785.1 LOAD: AVG 0.297291 MAX 0.313524 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22785.1 LDB: =============== DONE WITH MIGRATION ================ 22785.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43608500 -434.466 179.174 -233.643 179.174 662.98 412.278 -233.643 412.278 -149.973 GPRESSURE: 43608500 -271.095 66.1722 -209.18 165.816 631.702 273.78 -105.712 274.217 -214.321 PRESSAVG: 43608500 -19.6022 -11.1723 -23.8303 -11.1723 11.2838 -15.8644 -23.8303 -15.8644 18.1242 GPRESSAVG: 43608500 -17.5734 -12.6398 -23.6712 -9.95679 9.81577 -17.52 -24.6844 -13.8756 16.9672 TIMING: 43608500 CPU: 22784.2, 0.00850525/step Wall: 22784.2, 0.00850525/step, 15.1004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43608500 1904.5482 10340.4854 6808.7073 83.3356 -67701.5200 -784.0451 0.0000 0.0000 22008.3750 -27340.1136 311.0115 -49348.4886 -27160.6714 311.2839 26.1802 48.7620 310828.6340 3.2686 3.0699 PRESSURE: 43609000 213.875 -86.3891 -202.358 -86.3891 -155.544 315.779 -202.358 315.779 -137.125 GPRESSURE: 43609000 123.573 -135.19 -200.08 204.507 -71.145 276.292 -80.419 145.185 -59.6759 PRESSAVG: 43609000 4.90761 23.0654 -44.2499 23.0654 23.6293 19.5592 -44.2499 19.5592 21.2756 GPRESSAVG: 43609000 4.86124 25.0295 -44.789 23.3515 23.573 20.1933 -43.9646 19.4619 21.3564 TIMING: 43609000 CPU: 22788.5, 0.00841628/step Wall: 22788.5, 0.00841628/step, 14.9412 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43609000 1878.0963 10370.0549 6833.3618 79.2745 -67654.8224 -719.0506 0.0000 0.0000 22007.7517 -27205.3338 311.0027 -49213.0855 -27031.3417 310.2471 -26.2646 -2.4159 310268.5504 16.6041 16.5969 PRESSURE: 43609500 -801.819 244.891 -75.731 244.891 -375.873 39.8186 -75.731 39.8186 -151.791 GPRESSURE: 43609500 -548.05 134.797 -117.594 174.515 -506.567 -211.977 -51.3694 -158.806 -211.801 PRESSAVG: 43609500 16.6421 20.675 -46.3282 20.675 47.8862 -37.9128 -46.3282 -37.9128 -4.87086 GPRESSAVG: 43609500 17.6643 20.2661 -46.9753 20.3763 47.3829 -36.4079 -45.144 -38.7961 -4.47755 TIMING: 43609500 CPU: 22792.7, 0.00841678/step Wall: 22792.7, 0.00841678/step, 14.9409 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43609500 1825.6466 10286.9082 6809.4412 70.0032 -67354.3592 -840.8539 0.0000 0.0000 21964.6251 -27238.5887 310.3932 -49203.2139 -27066.4956 309.8419 -443.1612 -422.1395 313668.8276 19.8858 20.1899 LDB: ============= START OF LOAD BALANCING ============== 22798.3 LDB: ============== END OF LOAD BALANCING =============== 22798.3 LDB: =============== DONE WITH MIGRATION ================ 22798.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22798.6 LDB: Largest compute 952 load 0.039109 is 13.2% of average load 0.295907 LDB: Average compute 0.010145 is 3.4% of average load 0.295907 LDB: TIME 22798.6 LOAD: AVG 0.295907 MAX 0.321451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22798.6 LOAD: AVG 0.295907 MAX 0.321451 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22798.6 LOAD: AVG 0.295907 MAX 0.312108 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22798.6 LDB: =============== DONE WITH MIGRATION ================ 22798.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43610000 WRITING COORDINATES TO RESTART FILE AT STEP 43610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43610000 217.193 119.164 470.583 119.164 353.424 -330.223 470.583 -330.223 87.3547 GPRESSURE: 43610000 324.498 -48.1739 412.228 130.276 338.78 -331.905 321.65 -240.493 0.974041 PRESSAVG: 43610000 53.93 -31.7654 2.9622 -31.7654 -42.0439 7.78594 2.9622 7.78594 -9.59401 GPRESSAVG: 43610000 51.9119 -30.0719 4.12988 -30.5001 -40.7069 8.48594 1.88933 8.11392 -10.5072 TIMING: 43610000 CPU: 22796.9, 0.00844474/step Wall: 22796.9, 0.00844474/step, 14.9894 hours remaining, 3845.140625 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: 43610000 1762.8275 10298.3830 6845.0738 78.4981 -67619.7295 -634.8452 0.0000 0.0000 21918.2552 -27351.5372 309.7379 -49269.7924 -27186.2751 310.1439 219.3241 221.4172 312712.5898 0.7641 0.2326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43610000 PRESSURE: 43610500 -243.476 239.582 -37.4832 239.582 119.857 45.514 -37.4832 45.514 -459.235 GPRESSURE: 43610500 -101.027 41.0932 -155.666 54.4025 72.0424 -9.69639 -141.347 160.388 -469.768 PRESSAVG: 43610500 37.1966 13.7371 -22.0973 13.7371 -12.1124 -33.6697 -22.0973 -33.6697 -2.26726 GPRESSAVG: 43610500 38.2139 12.1726 -21.5782 12.9539 -11.3567 -33.1348 -22.0487 -30.7317 -2.26923 TIMING: 43610500 CPU: 22801.1, 0.00840735/step Wall: 22801.1, 0.00840735/step, 14.9219 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43610500 1885.6561 10252.6123 6818.0435 78.2591 -67939.0193 -478.6491 0.0000 0.0000 21905.3836 -27477.7137 309.5560 -49383.0974 -27308.9059 308.7858 -194.2848 -166.2509 312081.4369 7.6056 8.1960 PRESSURE: 43611000 -144.55 -12.6229 -225.951 -12.6229 497.16 528.392 -225.951 528.392 -453.652 GPRESSURE: 43611000 -6.24967 132.826 -50.5961 -131.289 339.525 489.278 -301.018 616.403 -429.443 PRESSAVG: 43611000 -60.032 -31.0776 -30.673 -31.0776 35.4705 -30.8317 -30.673 -30.8317 -13.2146 GPRESSAVG: 43611000 -62.4644 -31.3964 -30.1695 -29.3475 36.5871 -31.8073 -33.3217 -32.6109 -12.198 TIMING: 43611000 CPU: 22805.3, 0.0084275/step Wall: 22805.3, 0.0084275/step, 14.9565 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43611000 1905.3662 10256.2243 6815.1923 84.5280 -68095.1290 -415.5607 0.0000 0.0000 21976.6490 -27472.7297 310.5631 -49449.3787 -27293.8562 309.5766 -33.6806 -32.0560 311090.8935 -12.5920 -12.6917 PRESSURE: 43611500 -263.833 -222.419 123.719 -222.419 -642.866 253.895 123.719 253.895 -40.3046 GPRESSURE: 43611500 -330.805 -31.342 146.963 16.2065 -535.334 265.354 52.3735 108.362 7.1423 PRESSAVG: 43611500 33.4945 -21.4319 26.5111 -21.4319 18.6312 -0.331732 26.5111 -0.331732 6.54469 GPRESSAVG: 43611500 32.7425 -19.2464 24.4829 -20.3946 18.7904 1.60163 27.8986 -0.0833048 6.08088 TIMING: 43611500 CPU: 22809.5, 0.00839929/step Wall: 22809.5, 0.00839929/step, 14.9052 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43611500 1776.3141 10277.8838 6881.0527 84.3303 -67564.7017 -646.5134 0.0000 0.0000 21990.3648 -27201.2692 310.7569 -49191.6340 -27021.7469 309.9980 -315.6679 -286.3321 310970.2236 19.5568 19.2046 LDB: ============= START OF LOAD BALANCING ============== 22811.7 LDB: ============== END OF LOAD BALANCING =============== 22811.7 LDB: =============== DONE WITH MIGRATION ================ 22811.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22812.1 LDB: Largest compute 140 load 0.039708 is 13.3% of average load 0.298147 LDB: Average compute 0.010221 is 3.4% of average load 0.298147 LDB: TIME 22812.1 LOAD: AVG 0.298147 MAX 0.31947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22812.1 LOAD: AVG 0.298147 MAX 0.31947 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22812.1 LOAD: AVG 0.298147 MAX 0.314168 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22812.1 LDB: =============== DONE WITH MIGRATION ================ 22812.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43612000 409.877 -220.542 -116.883 -220.542 682.332 85.7737 -116.883 85.7737 -147.579 GPRESSURE: 43612000 437.412 -209.175 -186.114 -165.663 650.457 24.0075 -213.085 -20.2095 -126.453 PRESSAVG: 43612000 -25.0826 5.18195 39.3826 5.18195 23.9938 -4.80108 39.3826 -4.80108 -1.07013 GPRESSAVG: 43612000 -24.7266 4.19769 40.3602 5.75709 24.2011 -4.34575 39.5096 -6.43503 -1.33002 TIMING: 43612000 CPU: 22813.7, 0.00847948/step Wall: 22813.7, 0.00847948/step, 15.0464 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43612000 1779.7640 10437.1301 6816.8277 83.8487 -67771.5004 -641.7379 0.0000 0.0000 22053.3730 -27242.2948 311.6473 -49295.6678 -27064.6560 310.2981 314.8768 320.4718 311425.9626 -0.7196 -0.6185 PRESSURE: 43612500 -40.2538 29.8957 -122.604 29.8957 104.769 -243.015 -122.604 -243.015 -208.939 GPRESSURE: 43612500 -183.787 -38.5215 -242.865 87.5471 179.705 -385.612 79.4248 -125.013 -173.165 PRESSAVG: 43612500 -14.0942 32.0924 16.8806 32.0924 105.173 -17.2682 16.8806 -17.2682 -31.7121 GPRESSAVG: 43612500 -14.6586 33.6596 17.7969 31.7464 105.799 -16.3729 17.0794 -18.7349 -31.1883 TIMING: 43612500 CPU: 22818, 0.00844684/step Wall: 22818, 0.00844684/step, 14.9873 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43612500 1873.5545 10460.3610 6831.6461 86.0538 -67619.3665 -817.4651 0.0000 0.0000 21872.1004 -27313.1158 309.0857 -49185.2163 -27139.6193 310.5475 -48.1413 -59.0825 310959.0459 19.7890 19.9842 PRESSURE: 43613000 -224.136 -232.95 -98.7496 -232.95 320.086 343.067 -98.7496 343.067 278.8 GPRESSURE: 43613000 -248.761 -235.499 -86.4093 -118.225 360.48 322.219 -30.1319 292.309 306.822 PRESSAVG: 43613000 -54.0332 98.8738 -31.1008 98.8738 45.2993 -26.9746 -31.1008 -26.9746 10.0671 GPRESSAVG: 43613000 -51.0974 97.2695 -30.3993 99.9719 45.0111 -27.7096 -31.6188 -27.389 11.3518 TIMING: 43613000 CPU: 22822.2, 0.00844902/step Wall: 22822.2, 0.00844902/step, 14.99 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43613000 1807.8702 10356.4493 6837.5924 90.4535 -67938.3135 -506.8083 0.0000 0.0000 21807.7020 -27545.0543 308.1756 -49352.7564 -27364.3406 310.2048 124.9165 139.5140 311156.4644 0.4444 1.7552 LDB: ============= START OF LOAD BALANCING ============== 22825.3 LDB: ============== END OF LOAD BALANCING =============== 22825.3 LDB: =============== DONE WITH MIGRATION ================ 22825.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22825.6 LDB: Largest compute 2954 load 0.039079 is 13.2% of average load 0.296540 LDB: Average compute 0.010209 is 3.4% of average load 0.296540 LDB: TIME 22825.6 LOAD: AVG 0.29654 MAX 0.326667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22825.6 LOAD: AVG 0.29654 MAX 0.326667 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22825.6 LOAD: AVG 0.29654 MAX 0.312668 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22825.6 LDB: =============== DONE WITH MIGRATION ================ 22825.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43613500 230.62 67.3468 -4.7227 67.3468 301.386 192.505 -4.7227 192.505 -179.308 GPRESSURE: 43613500 331.512 -11.7942 110.052 179.085 325.791 143.187 240.467 125.877 -300.063 PRESSAVG: 43613500 -20.1582 45.3352 40.315 45.3352 40.5849 51.6934 40.315 51.6934 19.217 GPRESSAVG: 43613500 -22.3818 45.5278 42.6642 44.206 40.2864 52.1668 41.411 50.4047 19.8029 TIMING: 43613500 CPU: 22826.4, 0.00849071/step Wall: 22826.4, 0.00849071/step, 15.0628 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43613500 1931.5679 10312.2522 6852.2315 75.0115 -67668.1385 -664.6016 0.0000 0.0000 21931.8663 -27229.8107 309.9303 -49161.6770 -27063.9340 309.7249 117.5661 119.0802 310433.4255 13.2146 12.5692 PRESSURE: 43614000 -204.261 120.366 -382.382 120.366 16.1437 -267.284 -382.382 -267.284 -460.189 GPRESSURE: 43614000 -226.139 127.878 -318.087 180.651 41.6377 -224.078 -168.796 -0.043655 -342.252 PRESSAVG: 43614000 -53.2657 -13.9788 84.658 -13.9788 5.84955 21.4649 84.658 21.4649 16.1518 GPRESSAVG: 43614000 -52.3304 -12.4368 85.8418 -15.189 7.16499 20.1886 85.5453 24.0605 16.6428 TIMING: 43614000 CPU: 22830.6, 0.00835692/step Wall: 22830.6, 0.00835692/step, 14.8242 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43614000 1892.2146 10448.0813 6735.6721 78.1167 -67455.0346 -868.5971 0.0000 0.0000 21948.5151 -27221.0318 310.1656 -49169.5469 -27043.7669 309.9403 -216.1021 -175.5845 311039.9482 -10.4214 -9.5075 PRESSURE: 43614500 -353.872 -23.0481 74.4085 -23.0481 -339.253 362.725 74.4085 362.725 541.511 GPRESSURE: 43614500 -397.688 -63.3569 101.439 113.487 -220.901 260.931 123.275 393.791 464.122 PRESSAVG: 43614500 -89.4511 -21.1015 19.716 -21.1015 63.8325 32.5909 19.716 32.5909 -32.5823 GPRESSAVG: 43614500 -89.2733 -22.5279 20.7653 -22.2602 65.8781 33.9392 20.8425 30.6496 -33.1777 TIMING: 43614500 CPU: 22834.8, 0.00838814/step Wall: 22834.8, 0.00838814/step, 14.8785 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43614500 1895.3537 10441.7034 6738.6398 85.7777 -67499.4605 -756.1289 0.0000 0.0000 22025.9444 -27068.1704 311.2597 -49094.1148 -26901.0177 311.0585 -50.5378 -51.4892 310981.6425 -19.4003 -18.8576 LDB: ============= START OF LOAD BALANCING ============== 22838.7 LDB: ============== END OF LOAD BALANCING =============== 22838.7 LDB: =============== DONE WITH MIGRATION ================ 22838.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22839.1 LDB: Largest compute 952 load 0.039962 is 13.4% of average load 0.297810 LDB: Average compute 0.010224 is 3.4% of average load 0.297810 LDB: TIME 22839.1 LOAD: AVG 0.29781 MAX 0.325519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22839.1 LOAD: AVG 0.29781 MAX 0.325519 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22839.1 LOAD: AVG 0.29781 MAX 0.313839 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22839.1 LDB: =============== DONE WITH MIGRATION ================ 22839.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43615000 WRITING COORDINATES TO RESTART FILE AT STEP 43615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43615000 -288.623 80.1524 456.108 80.1524 356.812 -274.359 456.108 -274.359 528.394 GPRESSURE: 43615000 -292.963 31.8057 427.89 67.8422 354.845 -232.104 342.416 -36.661 487.756 PRESSAVG: 43615000 -63.1015 -36.8852 45.7438 -36.8852 59.4903 -55.6965 45.7438 -55.6965 14.2541 GPRESSAVG: 43615000 -62.2048 -36.785 45.7021 -37.1089 59.7549 -55.585 44.073 -56.1958 14.0138 TIMING: 43615000 CPU: 22839, 0.00846864/step Wall: 22839, 0.00846864/step, 15.0201 hours remaining, 3845.140625 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: 43615000 1909.4352 10285.6111 6799.4164 76.6815 -67591.1967 -718.7540 0.0000 0.0000 22113.5482 -27125.2582 312.4977 -49238.8064 -26945.2837 311.2546 198.8611 183.2127 309761.1680 3.5476 3.8546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43615000 PRESSURE: 43615500 130.31 -109.274 177.176 -109.274 207.481 -252.462 177.176 -252.462 57.7676 GPRESSURE: 43615500 103.635 -137.546 21.7419 -43.5534 334.242 -327.112 240.12 -42.603 -44.6851 PRESSAVG: 43615500 -9.22517 -4.2191 39.3503 -4.2191 32.8503 -55.6776 39.3503 -55.6776 12.5779 GPRESSAVG: 43615500 -11 -1.81006 40.9451 -4.77063 32.6662 -54.425 39.464 -54.5332 12.1743 TIMING: 43615500 CPU: 22843.2, 0.00839338/step Wall: 22843.2, 0.00839338/step, 14.8854 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43615500 1860.5836 10314.1712 6784.3865 89.0708 -67693.3067 -723.9951 0.0000 0.0000 21978.4172 -27390.6725 310.5881 -49369.0897 -27213.2504 310.3363 131.8528 131.0641 311177.6971 12.0677 11.2801 PRESSURE: 43616000 -316.563 66.4452 468.783 66.4452 -26.5362 100.365 468.783 100.365 280.717 GPRESSURE: 43616000 -300.275 132.367 438.623 108.606 -79.5686 -124.534 301.664 85.5817 336.121 PRESSAVG: 43616000 4.9659 19.1465 8.2306 19.1465 5.92123 -65.2528 8.2306 -65.2528 31.7119 GPRESSAVG: 43616000 4.6915 18.3162 7.0738 18.6345 7.1833 -64.3089 7.64372 -65.9697 32.7122 TIMING: 43616000 CPU: 22847.5, 0.00842241/step Wall: 22847.5, 0.00842241/step, 14.9357 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43616000 1853.6697 10241.7105 6752.2648 85.4722 -67871.0800 -525.1517 0.0000 0.0000 22076.8231 -27386.2913 311.9787 -49463.1144 -27209.0901 309.7224 -20.7941 -14.5742 310849.6873 14.1997 14.8623 LDB: ============= START OF LOAD BALANCING ============== 22852.2 LDB: ============== END OF LOAD BALANCING =============== 22852.2 LDB: =============== DONE WITH MIGRATION ================ 22852.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22852.6 LDB: Largest compute 952 load 0.041767 is 14.1% of average load 0.296611 LDB: Average compute 0.010215 is 3.4% of average load 0.296611 LDB: TIME 22852.6 LOAD: AVG 0.296611 MAX 0.318951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22852.6 LOAD: AVG 0.296611 MAX 0.318951 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22852.6 LOAD: AVG 0.296611 MAX 0.312852 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22852.6 LDB: =============== DONE WITH MIGRATION ================ 22852.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43616500 668.786 -158.77 60.658 -158.77 -325.051 512.182 60.658 512.182 -133.526 GPRESSURE: 43616500 667.301 -213.733 102.019 -236.209 -306.958 623.134 -6.76949 182.866 -116.643 PRESSAVG: 43616500 48.2723 -4.31213 8.85437 -4.31213 -54.9398 73.6785 8.85437 73.6785 -23.0812 GPRESSAVG: 43616500 47.7117 -4.89199 8.76983 -3.64482 -56.3253 72.5875 6.57339 73.6723 -22.6415 TIMING: 43616500 CPU: 22851.7, 0.00844406/step Wall: 22851.7, 0.00844406/step, 14.973 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43616500 1874.5917 10308.3852 6848.7431 81.6566 -67932.0943 -587.1642 0.0000 0.0000 21707.6951 -27698.1867 306.7624 -49405.8818 -27528.1680 308.6168 70.0696 81.2334 310291.0854 -9.9162 -10.4184 PRESSURE: 43617000 466.335 -366.196 163.51 -366.196 199.148 -288.732 163.51 -288.732 153.453 GPRESSURE: 43617000 382.271 -356.879 242.952 -430.959 396.392 -34.2836 58.3524 -114.129 140.088 PRESSAVG: 43617000 44.5848 26.5196 -11.6113 26.5196 -54.3877 -9.89137 -11.6113 -9.89137 13.5564 GPRESSAVG: 43617000 43.533 25.2515 -11.218 29.5206 -53.7954 -9.69368 -10.5256 -8.93623 11.952 TIMING: 43617000 CPU: 22855.9, 0.00844967/step Wall: 22855.9, 0.00844967/step, 14.9817 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43617000 1937.4370 10316.5465 6813.2987 71.0813 -67987.7941 -424.9052 0.0000 0.0000 21861.5664 -27412.7695 308.9368 -49274.3359 -27236.3099 309.2433 272.9785 306.2504 310007.8102 1.2512 0.5632 PRESSURE: 43617500 -337.537 77.66 146.67 77.66 -230.507 76.632 146.67 76.632 -113.988 GPRESSURE: 43617500 -278.526 108.307 270.833 -30.1566 -299.751 300.227 289.383 -68.4061 -77.8066 PRESSAVG: 43617500 6.87466 16.0749 68.722 16.0749 -4.16015 -62.6232 68.722 -62.6232 5.53502 GPRESSAVG: 43617500 6.64541 17.9789 68.1059 14.7251 -4.20126 -61.9026 66.9376 -63.8948 7.41534 TIMING: 43617500 CPU: 22860.1, 0.00842161/step Wall: 22860.1, 0.00842161/step, 14.9308 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43617500 1865.9159 10416.0211 6813.8125 91.1029 -67717.7284 -623.5011 0.0000 0.0000 21950.9318 -27203.4453 310.1997 -49154.3771 -27028.3619 309.6970 -227.3441 -218.6944 311055.9657 2.7498 3.2865 LDB: ============= START OF LOAD BALANCING ============== 22865.7 LDB: ============== END OF LOAD BALANCING =============== 22865.7 LDB: =============== DONE WITH MIGRATION ================ 22865.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22866.1 LDB: Largest compute 127 load 0.038577 is 12.9% of average load 0.298112 LDB: Average compute 0.010230 is 3.4% of average load 0.298112 LDB: TIME 22866.1 LOAD: AVG 0.298112 MAX 0.320372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22866.1 LOAD: AVG 0.298112 MAX 0.320372 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22866.1 LOAD: AVG 0.298112 MAX 0.314262 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22866.1 LDB: =============== DONE WITH MIGRATION ================ 22866.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43618000 -116.619 -252.182 -22.3511 -252.182 -250.207 -118.599 -22.3511 -118.599 -1.51722 GPRESSURE: 43618000 10.0586 -192.864 -154.193 -211.504 -328.739 -82.5041 82.5011 82.3492 -9.65425 PRESSAVG: 43618000 -17.7619 54.5409 119.525 54.5409 -30.9913 -11.8397 119.525 -11.8397 5.06791 GPRESSAVG: 43618000 -19.1233 55.2116 117.196 52.4607 -32.0084 -14.124 120.909 -9.74567 5.38389 TIMING: 43618000 CPU: 22864.3, 0.00847691/step Wall: 22864.3, 0.00847691/step, 15.0277 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43618000 1930.6136 10357.0092 6843.1718 79.7503 -67745.3948 -691.4628 0.0000 0.0000 21998.1878 -27228.1248 310.8675 -49226.3126 -27059.0186 310.7475 -122.7811 -109.4448 310113.6085 -14.5618 -15.2493 PRESSURE: 43618500 110.174 135.741 -116.626 135.741 -142.615 -237.831 -116.626 -237.831 -108.409 GPRESSURE: 43618500 191.26 75.5065 -117.438 -24.8786 -16.444 -355.276 -182.609 -36.6101 -149.31 PRESSAVG: 43618500 -48.1436 95.5332 26.7409 95.5332 61.9599 -98.1047 26.7409 -98.1047 12.0674 GPRESSAVG: 43618500 -49.8167 95.7463 26.8527 96.0058 62.6544 -99.3751 25.5151 -95.2591 13.1637 TIMING: 43618500 CPU: 22868.6, 0.00845081/step Wall: 22868.6, 0.00845081/step, 14.9802 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43618500 1871.9037 10285.4050 6800.2003 74.2883 -67710.1769 -672.8817 0.0000 0.0000 21773.2344 -27578.0270 307.6886 -49351.2613 -27418.3351 309.0656 -46.9498 8.5020 310778.8961 8.6279 8.6671 PRESSURE: 43619000 -214.215 -235.785 204.973 -235.785 -833.594 -212.678 204.973 -212.678 -643.228 GPRESSURE: 43619000 -139.466 136.861 117.808 -192.978 -700.323 -213.686 181.565 -135.823 -747.808 PRESSAVG: 43619000 0.647305 17.8875 102.384 17.8875 22.7851 -33.7782 102.384 -33.7782 -26.4926 GPRESSAVG: 43619000 0.096016 20.6285 102.231 17.7632 23.0576 -33.4826 101.865 -33.0217 -29.0282 TIMING: 43619000 CPU: 22872.8, 0.00841571/step Wall: 22872.8, 0.00841571/step, 14.9168 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43619000 1909.8502 10282.2343 6830.6645 84.8088 -67780.1023 -505.1168 0.0000 0.0000 21769.8379 -27407.8235 307.6406 -49177.6614 -27236.9590 308.9090 -563.6791 -529.1989 310287.9503 -1.0201 -1.9582 PRESSURE: 43619500 -106.266 60.778 -164.678 60.778 233.893 -161.744 -164.678 -161.744 661.841 GPRESSURE: 43619500 -61.141 -17.0719 -67.8459 14.772 235.609 -126.458 -219.019 -215.019 669.625 PRESSAVG: 43619500 -28.3667 33.5479 7.56344 33.5479 3.89217 47.2844 7.56344 47.2844 11.2276 GPRESSAVG: 43619500 -29.7648 33.3439 7.83075 34.1969 3.38909 47.556 10.9222 46.7209 10.1052 TIMING: 43619500 CPU: 22877, 0.00845815/step Wall: 22877, 0.00845815/step, 14.9909 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43619500 1856.4830 10304.4189 6758.1221 84.7343 -67716.9830 -627.8086 0.0000 0.0000 21779.2442 -27561.7891 307.7735 -49341.0333 -27396.5610 309.0314 263.1561 281.3644 309686.8006 -4.4156 -5.4235 LDB: ============= START OF LOAD BALANCING ============== 22879.2 LDB: ============== END OF LOAD BALANCING =============== 22879.2 LDB: =============== DONE WITH MIGRATION ================ 22879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22879.6 LDB: Largest compute 2950 load 0.038763 is 13.0% of average load 0.297507 LDB: Average compute 0.010224 is 3.4% of average load 0.297507 LDB: TIME 22879.6 LOAD: AVG 0.297507 MAX 0.326137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22879.6 LOAD: AVG 0.297507 MAX 0.326137 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22879.6 LOAD: AVG 0.297507 MAX 0.313582 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22879.6 LDB: =============== DONE WITH MIGRATION ================ 22879.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43620000 WRITING COORDINATES TO RESTART FILE AT STEP 43620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43620000 61.7915 -198.083 -132.402 -198.083 -22.5018 -48.0891 -132.402 -48.0891 -44.8172 GPRESSURE: 43620000 143.801 -260.087 -197.819 -184.322 -101.655 -126.112 30.8137 162.73 28.794 PRESSAVG: 43620000 13.3368 34.3671 -2.75344 34.3671 -38.4554 -72.2243 -2.75344 -72.2243 16.3782 GPRESSAVG: 43620000 13.6858 36.2252 -2.04538 33.6589 -38.9496 -72.7354 -5.0864 -71.851 15.1603 TIMING: 43620000 CPU: 22881.3, 0.00854183/step Wall: 22881.3, 0.00854183/step, 15.138 hours remaining, 3845.140625 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: 43620000 1858.0725 10365.6351 6863.8819 80.3961 -67760.5647 -655.4631 0.0000 0.0000 21805.6127 -27442.4295 308.1461 -49248.0422 -27277.5188 308.6044 -1.8425 23.6466 310171.1586 -2.9135 -3.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43620000 PRESSURE: 43620500 -13.0179 228.73 -372.096 228.73 -560.411 -260.694 -372.096 -260.694 486.347 GPRESSURE: 43620500 13.9616 407.381 -417.565 158.34 -413.933 -281.044 -357.652 -392.291 358.911 PRESSAVG: 43620500 2.28896 12.667 39.4861 12.667 6.4761 -13.5376 39.4861 -13.5376 22.7814 GPRESSAVG: 43620500 3.12377 13.9054 38.8674 13.4127 5.69755 -12.02 40.7933 -13.9719 22.3587 TIMING: 43620500 CPU: 22885.5, 0.00842961/step Wall: 22885.5, 0.00842961/step, 14.938 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43620500 1858.7313 10322.8313 6887.7218 76.8763 -67906.6097 -575.2355 0.0000 0.0000 22174.7564 -27160.9281 313.3627 -49335.6845 -26991.6933 309.8187 -29.0272 -13.6870 311112.0493 10.5155 10.3934 PRESSURE: 43621000 354.561 -304.833 -76.6753 -304.833 -58.1137 -196.428 -76.6753 -196.428 -211.891 GPRESSURE: 43621000 398.475 -310.514 -55.4487 -201.125 -71.5594 -293.37 33.8863 -250.573 -241.495 PRESSAVG: 43621000 5.14363 49.954 28.9624 49.954 9.48548 -38.0025 28.9624 -38.0025 8.06189 GPRESSAVG: 43621000 4.50618 48.2786 29.0297 51.7609 9.81528 -38.0051 31.02 -39.0186 8.19486 TIMING: 43621000 CPU: 22889.7, 0.00841657/step Wall: 22889.7, 0.00841657/step, 14.9137 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43621000 1867.2489 10270.1098 6879.9543 89.5372 -67773.4758 -759.8873 0.0000 0.0000 21935.1435 -27491.3694 309.9766 -49426.5129 -27316.9907 310.2638 28.1854 28.4734 309764.4984 7.5637 7.5054 LDB: ============= START OF LOAD BALANCING ============== 22892.8 LDB: ============== END OF LOAD BALANCING =============== 22892.8 LDB: =============== DONE WITH MIGRATION ================ 22892.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22893.1 LDB: Largest compute 128 load 0.037473 is 12.7% of average load 0.296022 LDB: Average compute 0.010208 is 3.4% of average load 0.296022 LDB: TIME 22893.1 LOAD: AVG 0.296022 MAX 0.325096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22893.1 LOAD: AVG 0.296022 MAX 0.325096 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22893.1 LOAD: AVG 0.296022 MAX 0.312081 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22893.1 LDB: =============== DONE WITH MIGRATION ================ 22893.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43621500 -154.259 -79.6681 119.038 -79.6681 -29.1718 -218.94 119.038 -218.94 -633.626 GPRESSURE: 43621500 -336.589 9.7078 179.591 -85.0264 -141.999 -178.244 -47.0257 -218.175 -329.769 PRESSAVG: 43621500 -72.4414 40.9272 0.679308 40.9272 53.1286 -48.3276 0.679308 -48.3276 -12.8104 GPRESSAVG: 43621500 -74.0043 42.7174 -1.21223 39.2774 54.2808 -48.4236 -2.3497 -47.9093 -12.0239 TIMING: 43621500 CPU: 22893.9, 0.00843813/step Wall: 22893.9, 0.00843813/step, 14.9507 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43621500 1880.5675 10427.5731 6856.6399 84.9824 -67800.7548 -747.1265 0.0000 0.0000 21752.1749 -27545.9436 307.3910 -49298.1185 -27384.6341 308.6194 -272.3522 -269.4521 310541.1837 -10.7077 -10.5824 PRESSURE: 43622000 -321.883 -119.374 129.598 -119.374 -137.885 156.253 129.598 156.253 -205.11 GPRESSURE: 43622000 -310.173 -202.357 -6.34581 -77.7274 -85.1775 279.015 116.169 201.759 -247.398 PRESSAVG: 43622000 -52.0628 27.5358 -18.7278 27.5358 38.6437 20.178 -18.7278 20.178 -18.3098 GPRESSAVG: 43622000 -50.1099 27.4572 -18.2198 26.5128 37.3072 21.3583 -17.5822 19.6357 -16.7314 TIMING: 43622000 CPU: 22898.1, 0.00839826/step Wall: 22898.1, 0.00839826/step, 14.8789 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43622000 1900.1624 10295.9991 6885.8661 82.2837 -67917.8403 -758.8910 0.0000 0.0000 21916.6661 -27595.7539 309.7155 -49512.4200 -27415.4612 308.8101 -221.6260 -214.2494 309789.9165 -10.5763 -9.8447 PRESSURE: 43622500 -467.163 -442.64 327.729 -442.64 -55.8439 -140.085 327.729 -140.085 -304.994 GPRESSURE: 43622500 -354.595 -483.454 220.577 -252.415 -108.853 -146.955 448.04 -128.352 -229.916 PRESSAVG: 43622500 -72.5621 -6.10635 52.0205 -6.10635 6.75279 77.0284 52.0205 77.0284 -19.1468 GPRESSAVG: 43622500 -71.7696 -5.36741 53.6681 -4.31344 5.86525 79.5361 51.3789 78.7448 -18.2816 TIMING: 43622500 CPU: 22902.4, 0.00848604/step Wall: 22902.4, 0.00848604/step, 15.0332 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43622500 1865.8565 10224.2897 6836.3926 84.6637 -67847.2149 -640.3649 0.0000 0.0000 22121.9218 -27354.4555 312.6160 -49476.3773 -27189.9752 308.8596 -276.0001 -231.1209 310095.2596 -28.3187 -28.0620 LDB: ============= START OF LOAD BALANCING ============== 22906.3 LDB: ============== END OF LOAD BALANCING =============== 22906.3 LDB: =============== DONE WITH MIGRATION ================ 22906.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22906.6 LDB: Largest compute 952 load 0.040594 is 13.6% of average load 0.297857 LDB: Average compute 0.010236 is 3.4% of average load 0.297857 LDB: TIME 22906.6 LOAD: AVG 0.297857 MAX 0.32714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22906.6 LOAD: AVG 0.297857 MAX 0.32714 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22906.6 LOAD: AVG 0.297857 MAX 0.313689 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22906.6 LDB: =============== DONE WITH MIGRATION ================ 22906.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43623000 -422.127 -319.5 -211.687 -319.5 -445.916 -286.759 -211.687 -286.759 323.417 GPRESSURE: 43623000 -275.184 -159.585 -247.382 -332.026 -336.009 -276.367 -217.309 -300.364 194.026 PRESSAVG: 43623000 -12.3366 -79.3129 -47.8817 -79.3129 11.1436 -4.32258 -47.8817 -4.32258 -5.04877 GPRESSAVG: 43623000 -10.8323 -78.2927 -48.3728 -79.6172 11.6366 -6.7697 -48.0474 -3.71551 -4.57632 TIMING: 43623000 CPU: 22906.6, 0.00846898/step Wall: 22906.6, 0.00846898/step, 15.0019 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43623000 1909.5996 10361.4889 6888.9784 79.8400 -68005.4238 -612.3996 0.0000 0.0000 22114.7106 -27263.2060 312.5141 -49377.9166 -27083.2019 310.7367 -181.5419 -139.0554 311002.7792 -2.0806 -1.2573 PRESSURE: 43623500 -258.882 -46.7837 -113.254 -46.7837 244.772 207.721 -113.254 207.721 -128.744 GPRESSURE: 43623500 -247.867 -69.1907 -162.322 -112.662 247.035 163.8 13.4969 37.3923 -71.7446 PRESSAVG: 43623500 -87.8501 -18.6721 -18.6377 -18.6721 60.531 3.06282 -18.6377 3.06282 23.1786 GPRESSAVG: 43623500 -89.4278 -22.5099 -17.5703 -17.7201 62.7257 2.93954 -17.6706 2.02072 23.8345 TIMING: 43623500 CPU: 22910.8, 0.00843913/step Wall: 22910.8, 0.00843913/step, 14.9478 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43623500 1854.2601 10365.9268 6840.8650 75.8823 -67774.5497 -818.2218 0.0000 0.0000 21944.5171 -27511.3203 310.1091 -49455.8374 -27343.4185 311.0188 -47.6180 -24.1921 311133.9490 -1.3802 -0.9559 PRESSURE: 43624000 -335.732 -104.518 88.2393 -104.518 462.415 -57.2795 88.2393 -57.2795 780.619 GPRESSURE: 43624000 -259.666 -127.062 82.6051 -101.93 408.751 -26.9828 53.0122 -8.68036 798.712 PRESSAVG: 43624000 -107.762 -18.2429 -3.02487 -18.2429 55.9914 -6.61346 -3.02487 -6.61346 -1.5422 GPRESSAVG: 43624000 -107.651 -15.4276 -3.31744 -17.163 56.8341 -8.1218 -4.11722 -5.79453 -2.75006 TIMING: 43624000 CPU: 22915, 0.0084027/step Wall: 22915, 0.0084027/step, 14.8821 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43624000 1821.2264 10414.7238 6815.3091 82.4081 -67979.3908 -426.3032 0.0000 0.0000 21915.0176 -27357.0089 309.6922 -49272.0265 -27180.4424 309.3415 302.4340 315.9324 310624.0697 -17.7711 -17.8558 LDB: ============= START OF LOAD BALANCING ============== 22919.8 LDB: ============== END OF LOAD BALANCING =============== 22919.8 LDB: =============== DONE WITH MIGRATION ================ 22919.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22920.1 LDB: Largest compute 952 load 0.038961 is 13.1% of average load 0.297022 LDB: Average compute 0.010207 is 3.4% of average load 0.297022 LDB: TIME 22920.1 LOAD: AVG 0.297022 MAX 0.32074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22920.1 LOAD: AVG 0.297022 MAX 0.32074 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22920.1 LOAD: AVG 0.297022 MAX 0.313296 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22920.1 LDB: =============== DONE WITH MIGRATION ================ 22920.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43624500 176.909 60.7306 -21.3933 60.7306 280.293 -25.1734 -21.3933 -25.1734 253.423 GPRESSURE: 43624500 210.095 5.23295 48.3374 290.16 252.354 22.8421 132.014 -104.412 310.398 PRESSAVG: 43624500 -5.59111 -11.2832 11.9441 -11.2832 31.5112 -17.3034 11.9441 -17.3034 7.37997 GPRESSAVG: 43624500 -4.51402 -12.5086 12.8241 -11.3405 31.5051 -15.4165 13.207 -18.8869 9.07598 TIMING: 43624500 CPU: 22919.2, 0.00841791/step Wall: 22919.2, 0.00841791/step, 14.9079 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43624500 1867.4651 10425.1300 6856.7314 90.6145 -67702.9000 -596.4182 0.0000 0.0000 21880.1925 -27179.1847 309.2000 -49059.3773 -27007.8400 310.4972 236.8746 257.6158 313219.0992 11.1000 12.0224 WRITING COORDINATES TO DCD FILE AT STEP 43625000 WRITING COORDINATES TO RESTART FILE AT STEP 43625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43625000 -58.7525 -209.975 -154.986 -209.975 422.864 64.1889 -154.986 64.1889 158.137 GPRESSURE: 43625000 18.0566 -346.571 -167.825 -143.084 276.491 52.6566 103.707 166.071 284.196 PRESSAVG: 43625000 30.5231 69.9761 8.93004 69.9761 11.5713 -26.4255 8.93004 -26.4255 -4.64568 GPRESSAVG: 43625000 32.069 70.2222 8.70781 69.1373 10.5307 -26.2824 10.2786 -22.3871 -6.33807 TIMING: 43625000 CPU: 22923.4, 0.0084106/step Wall: 22923.4, 0.0084106/step, 14.8938 hours remaining, 3845.140625 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: 43625000 1887.5067 10463.5412 6844.9711 87.4885 -67718.3528 -771.6869 0.0000 0.0000 22040.6729 -27165.8592 311.4679 -49206.5321 -26988.7870 310.3106 174.0830 192.9145 311450.8141 12.4829 12.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43625000 PRESSURE: 43625500 -122.277 71.8435 172.921 71.8435 290.15 -103.183 172.921 -103.183 -189.094 GPRESSURE: 43625500 -73.9397 150.806 69.7677 94.6949 171.729 -46.8253 129.208 -183.951 -51.4051 PRESSAVG: 43625500 -6.35799 41.1342 -3.1748 41.1342 12.0884 -4.93734 -3.1748 -4.93734 21.4039 GPRESSAVG: 43625500 -6.86557 39.7004 -4.05893 39.7519 10.905 -3.54445 -3.73318 -5.42937 19.3285 TIMING: 43625500 CPU: 22927.6, 0.0084253/step Wall: 22927.6, 0.0084253/step, 14.9186 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43625500 1817.3577 10309.8842 6768.3300 83.9425 -67888.0914 -485.3712 0.0000 0.0000 21947.8106 -27446.1376 310.1556 -49393.9482 -27263.8195 309.9031 -7.0736 15.4613 310994.0394 9.0448 7.7893 LDB: ============= START OF LOAD BALANCING ============== 22933.2 LDB: ============== END OF LOAD BALANCING =============== 22933.2 LDB: =============== DONE WITH MIGRATION ================ 22933.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22933.6 LDB: Largest compute 1092 load 0.039710 is 13.4% of average load 0.296974 LDB: Average compute 0.010210 is 3.4% of average load 0.296974 LDB: TIME 22933.6 LOAD: AVG 0.296974 MAX 0.321486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22933.6 LOAD: AVG 0.296974 MAX 0.321486 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22933.6 LOAD: AVG 0.296974 MAX 0.312499 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22933.6 LDB: =============== DONE WITH MIGRATION ================ 22933.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43626000 125.975 -82.2178 -373.588 -82.2178 26.1972 94.9075 -373.588 94.9075 -397.302 GPRESSURE: 43626000 207.092 -61.4621 -522.563 34.5364 -55.5453 25.3791 -168.651 -24.5636 -341.962 PRESSAVG: 43626000 -127.321 28.7334 16.9727 28.7334 67.6088 -24.4046 16.9727 -24.4046 5.83352 GPRESSAVG: 43626000 -126.701 28.7881 17.5691 28.5965 68.7502 -24.2527 16.8929 -25.2371 5.88059 TIMING: 43626000 CPU: 22931.8, 0.0083806/step Wall: 22931.8, 0.0083806/step, 14.8383 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43626000 1853.1274 10413.0745 6844.2090 78.5771 -67720.7545 -650.5231 0.0000 0.0000 22121.4713 -27060.8182 312.6097 -49182.2895 -26888.9211 310.1503 -81.7099 -63.4717 309820.0353 -17.9596 -17.3568 PRESSURE: 43626500 1304.02 299.049 -259.082 299.049 284.197 115.039 -259.082 115.039 649.711 GPRESSURE: 43626500 1226.48 270.343 -324.841 211.896 445.432 193.721 -183.872 91.6308 661.068 PRESSAVG: 43626500 -79.8154 54.4767 -50.9843 54.4767 70.651 -12.1158 -50.9843 -12.1158 -33.0884 GPRESSAVG: 43626500 -80.1936 53.2199 -51.0194 51.8694 69.9388 -11.1693 -50.3004 -12.5485 -32.1901 TIMING: 43626500 CPU: 22936.1, 0.00842674/step Wall: 22936.1, 0.00842674/step, 14.9188 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43626500 1821.6131 10417.7285 6829.7420 78.8935 -67934.6686 -409.5805 0.0000 0.0000 21899.7696 -27296.5023 309.4767 -49196.2719 -27117.8047 311.6482 745.9755 777.6607 310168.7032 -14.0843 -14.1483 PRESSURE: 43627000 -161.157 143.347 151.883 143.347 196.319 -326.883 151.883 -326.883 -796.011 GPRESSURE: 43627000 -266.363 68.8345 168.704 113.195 243.41 -206.642 122.43 -435.082 -707.934 PRESSAVG: 43627000 12.2872 14.8722 -57.6097 14.8722 9.27334 0.0572216 -57.6097 0.0572216 4.25949 GPRESSAVG: 43627000 12.8516 13.892 -60.0745 18.6005 7.4028 0.0597561 -57.5036 -2.06692 4.51381 TIMING: 43627000 CPU: 22940.3, 0.00844753/step Wall: 22940.3, 0.00844753/step, 14.9545 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43627000 1909.5702 10372.0490 6845.0081 86.0078 -67659.9806 -683.6465 0.0000 0.0000 22010.4313 -27120.5606 311.0405 -49130.9919 -26941.4159 311.3941 -253.6165 -243.6290 311427.9454 8.6067 8.2561 PRESSURE: 43627500 -147.126 128.861 395.039 128.861 -287.356 -31.9291 395.039 -31.9291 -175.246 GPRESSURE: 43627500 -109.628 116.13 426.06 59.6545 -206.341 -158.642 292.988 95.1681 -203.098 PRESSAVG: 43627500 -21.2116 -12.1652 -21.0588 -12.1652 -4.04518 16.1782 -21.0588 16.1782 -19.0948 GPRESSAVG: 43627500 -21.1036 -11.8019 -19.9796 -13.1706 -4.5285 16.8953 -20.3476 17.515 -19.5382 TIMING: 43627500 CPU: 22944.5, 0.00836008/step Wall: 22944.5, 0.00836008/step, 14.7985 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43627500 1841.5638 10294.2389 6841.7822 88.0678 -67646.0158 -704.0393 0.0000 0.0000 22151.8629 -27132.5396 313.0392 -49284.4025 -26953.8554 311.0196 -203.2427 -173.0224 310998.6310 -14.7838 -15.0568 LDB: ============= START OF LOAD BALANCING ============== 22946.7 LDB: ============== END OF LOAD BALANCING =============== 22946.7 LDB: =============== DONE WITH MIGRATION ================ 22946.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22947 LDB: Largest compute 2940 load 0.039943 is 13.4% of average load 0.297636 LDB: Average compute 0.010217 is 3.4% of average load 0.297636 LDB: TIME 22947 LOAD: AVG 0.297636 MAX 0.320408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22947 LOAD: AVG 0.297636 MAX 0.320408 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22947 LOAD: AVG 0.297636 MAX 0.313555 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22947 LDB: =============== DONE WITH MIGRATION ================ 22947 Info: useSync: 1 useProxySync: 0 PRESSURE: 43628000 112.13 91.3237 404.388 91.3237 -78.0955 204.397 404.388 204.397 743.423 GPRESSURE: 43628000 145.871 59.3793 471.11 -131.127 -111.838 123.85 358.456 243.865 754.474 PRESSAVG: 43628000 -1.80704 -17.4735 27.2235 -17.4735 -32.2538 -16.8339 27.2235 -16.8339 -5.17041 GPRESSAVG: 43628000 -2.58121 -18.1272 26.7907 -15.9815 -31.6661 -16.3281 28.581 -16.0169 -6.43815 TIMING: 43628000 CPU: 22948.7, 0.00842211/step Wall: 22948.7, 0.00842211/step, 14.9071 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43628000 1849.6603 10341.8013 6821.6523 86.3444 -67735.1372 -590.4358 0.0000 0.0000 22039.2097 -27186.9048 311.4472 -49226.1146 -27011.2929 311.0989 259.1523 262.8356 310819.8942 -13.0771 -13.5618 PRESSURE: 43628500 432.078 -73.1388 222.782 -73.1388 -396.173 -129.477 222.782 -129.477 -21.1533 GPRESSURE: 43628500 485.748 20.076 228.506 17.4122 -394.132 -111.93 217.226 57.5652 2.64375 PRESSAVG: 43628500 -0.627572 -4.45888 -4.54935 -4.45888 35.65 -32.6037 -4.54935 -32.6037 28.6213 GPRESSAVG: 43628500 0.219815 -4.51708 -3.75407 -3.49017 33.28 -32.0648 -7.04888 -33.685 27.3895 TIMING: 43628500 CPU: 22952.9, 0.00839201/step Wall: 22952.9, 0.00839201/step, 14.8527 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43628500 1851.8322 10309.2140 6836.0795 81.6296 -67749.1033 -591.1671 0.0000 0.0000 21822.5688 -27438.9463 308.3857 -49261.5151 -27272.9552 310.6265 4.9170 31.4199 310265.9349 21.2146 20.2964 PRESSURE: 43629000 147.764 -247.445 592.164 -247.445 250.723 -489.721 592.164 -489.721 290.121 GPRESSURE: 43629000 311.188 -105.096 701.749 -202.54 236.292 -445.831 260.246 -500.323 207.379 PRESSAVG: 43629000 -14.9526 -13.9093 29.6965 -13.9093 -6.11327 -77.195 29.6965 -77.195 36.8538 GPRESSAVG: 43629000 -15.5056 -13.5972 29.7909 -12.7856 -7.66298 -78.7595 30.3171 -77.2682 35.0041 TIMING: 43629000 CPU: 22957.1, 0.00844348/step Wall: 22957.1, 0.00844348/step, 14.9426 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43629000 1826.3218 10373.9427 6822.5550 72.4102 -67801.9279 -708.0801 0.0000 0.0000 22239.0835 -27175.6948 314.2717 -49414.7783 -26996.6791 310.5148 229.5360 251.6196 310526.0538 5.2627 3.9452 LDB: ============= START OF LOAD BALANCING ============== 22960.2 LDB: ============== END OF LOAD BALANCING =============== 22960.2 LDB: =============== DONE WITH MIGRATION ================ 22960.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22960.5 LDB: Largest compute 137 load 0.039373 is 13.3% of average load 0.296791 LDB: Average compute 0.010220 is 3.4% of average load 0.296791 LDB: TIME 22960.5 LOAD: AVG 0.296791 MAX 0.320419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22960.5 LOAD: AVG 0.296791 MAX 0.320419 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22960.5 LOAD: AVG 0.296791 MAX 0.312813 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22960.5 LDB: =============== DONE WITH MIGRATION ================ 22960.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43629500 315.55 -34.6421 -115.636 -34.6421 -27.6593 -75.0875 -115.636 -75.0875 -86.27 GPRESSURE: 43629500 232.985 -111.827 30.2644 25.2263 163.161 -35.5802 121.181 -138.825 -168.803 PRESSAVG: 43629500 19.6856 20.768 88.8318 20.768 -39.0296 -18.5754 88.8318 -18.5754 -9.84976 GPRESSAVG: 43629500 19.0083 19.5148 88.8115 20.1137 -41.0619 -17.3916 89.8607 -17.0841 -9.36761 TIMING: 43629500 CPU: 22961.3, 0.00848729/step Wall: 22961.3, 0.00848729/step, 15.019 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43629500 1853.7118 10277.1500 6823.6631 90.7578 -67785.5413 -576.4097 0.0000 0.0000 21976.1599 -27340.5083 310.5562 -49316.6682 -27164.8560 309.3797 67.2068 75.7810 308918.3011 -9.7312 -10.4737 WRITING COORDINATES TO DCD FILE AT STEP 43630000 WRITING COORDINATES TO RESTART FILE AT STEP 43630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43630000 179.872 23.7234 8.79668 23.7234 415.728 -488.508 8.79668 -488.508 52.6106 GPRESSURE: 43630000 200.297 50.3664 -170.894 57.815 427.976 -424.141 -19.6582 -507.886 24.2798 PRESSAVG: 43630000 -3.40923 24.2507 24.3551 24.2507 28.7675 -63.4219 24.3551 -63.4219 -2.63334 GPRESSAVG: 43630000 -1.53217 25.8155 24.0035 24.6444 28.6979 -63.9199 25.0045 -63.9444 -3.53203 TIMING: 43630000 CPU: 22965.6, 0.00844409/step Wall: 22965.6, 0.00844409/step, 14.9414 hours remaining, 3845.140625 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: 43630000 1889.2815 10315.0285 6827.1005 75.4014 -67584.7323 -734.9298 0.0000 0.0000 21972.2816 -27240.5687 310.5014 -49212.8503 -27074.2448 310.4808 216.0705 217.5178 310782.1635 7.5750 7.8779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43630000 PRESSURE: 43630500 -49.1119 191.05 118.224 191.05 -120.79 94.6701 118.224 94.6701 -352.501 GPRESSURE: 43630500 -13.5602 175.88 157.477 236.796 -173.209 77.7933 25.2592 245.31 -277.7 PRESSAVG: 43630500 8.95958 29.9525 17.3274 29.9525 4.53104 54.2038 17.3274 54.2038 -4.17135 GPRESSAVG: 43630500 10.4466 28.955 17.2395 30.9128 3.66442 52.1286 17.2848 54.5737 -3.69021 TIMING: 43630500 CPU: 22969.8, 0.00845129/step Wall: 22969.8, 0.00845129/step, 14.9529 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43630500 1896.7576 10362.6784 6857.2436 87.0733 -68186.5497 -453.8570 0.0000 0.0000 22081.2596 -27355.3942 312.0414 -49436.6538 -27182.0037 310.2544 -174.1343 -154.8231 310130.8609 3.1064 3.4736 LDB: ============= START OF LOAD BALANCING ============== 22973.7 LDB: ============== END OF LOAD BALANCING =============== 22973.7 LDB: =============== DONE WITH MIGRATION ================ 22973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22974 LDB: Largest compute 952 load 0.039191 is 13.2% of average load 0.296856 LDB: Average compute 0.010194 is 3.4% of average load 0.296856 LDB: TIME 22974 LOAD: AVG 0.296856 MAX 0.315667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22974 LOAD: AVG 0.296856 MAX 0.315667 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22974 LOAD: AVG 0.296856 MAX 0.312986 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22974 LDB: =============== DONE WITH MIGRATION ================ 22974 Info: useSync: 1 useProxySync: 0 PRESSURE: 43631000 -6.27685 46.1358 122.51 46.1358 -378.598 162.535 122.51 162.535 -683.94 GPRESSURE: 43631000 49.2451 8.50852 204.959 -97.5253 -367.889 98.0224 -1.19737 62.3848 -687.385 PRESSAVG: 43631000 120.996 26.7164 31.1455 26.7164 -105.285 -14.1456 31.1455 -14.1456 16.4105 GPRESSAVG: 43631000 120.063 25.32 29.5333 27.5301 -104.035 -11.1698 33.5234 -18.5758 16.9054 TIMING: 43631000 CPU: 22974, 0.00838558/step Wall: 22974, 0.00838558/step, 14.8355 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43631000 1913.8990 10354.2735 6867.0246 88.4733 -67828.5198 -646.9567 0.0000 0.0000 21798.2219 -27453.5842 308.0417 -49251.8061 -27288.6822 310.8940 -356.2717 -335.3429 310954.5282 10.7072 10.9778 PRESSURE: 43631500 -407.148 -2.44104 230.775 -2.44104 -120.704 -183.992 230.775 -183.992 292.167 GPRESSURE: 43631500 -331.782 224.778 62.124 -61.0398 -226.362 -165.009 116.421 4.46855 300.092 PRESSAVG: 43631500 22.9596 45.2617 72.1637 45.2617 -68.5688 -75.4105 72.1637 -75.4105 16.2037 GPRESSAVG: 43631500 20.9829 45.5776 71.5872 43.4382 -70.2598 -75.5791 71.9512 -75.6955 13.7667 TIMING: 43631500 CPU: 22978.2, 0.0083957/step Wall: 22978.2, 0.0083957/step, 14.8522 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43631500 1888.6729 10325.6883 6863.4532 78.4640 -67877.5738 -532.3231 0.0000 0.0000 22069.0401 -27184.5783 311.8687 -49253.6184 -27010.2569 309.9066 -78.5618 -86.0176 311107.2218 -9.8019 -11.8368 PRESSURE: 43632000 463.7 -383.969 -317.772 -383.969 222.241 -132.145 -317.772 -132.145 -262.941 GPRESSURE: 43632000 343.865 -222.83 -234.401 -434.225 274.224 81.8148 -466.453 -218.358 -137.261 PRESSAVG: 43632000 84.9627 53.3353 0.176494 53.3353 -36.0627 -136.526 0.176494 -136.526 -0.638616 GPRESSAVG: 43632000 84.654 52.8062 -1.04965 53.248 -37.6816 -138.895 1.99379 -135.258 -2.97531 TIMING: 43632000 CPU: 22982.4, 0.00846513/step Wall: 22982.4, 0.00846514/step, 14.9739 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43632000 1885.1650 10534.8376 6872.2652 76.5815 -67808.6779 -530.4128 0.0000 0.0000 21930.1120 -27040.1294 309.9055 -48970.2414 -26869.5036 311.4443 140.9997 160.2761 310859.2539 16.0871 14.6657 LDB: ============= START OF LOAD BALANCING ============== 22987.2 LDB: ============== END OF LOAD BALANCING =============== 22987.2 LDB: =============== DONE WITH MIGRATION ================ 22987.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22987.5 LDB: Largest compute 952 load 0.042028 is 14.1% of average load 0.297241 LDB: Average compute 0.010205 is 3.4% of average load 0.297241 LDB: TIME 22987.5 LOAD: AVG 0.297241 MAX 0.319287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 22987.5 LOAD: AVG 0.297241 MAX 0.319287 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 22987.5 LOAD: AVG 0.297241 MAX 0.312902 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 22987.5 LDB: =============== DONE WITH MIGRATION ================ 22987.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43632500 -81.328 -232.721 -172.513 -232.721 -141.917 294.246 -172.513 294.246 -550.25 GPRESSURE: 43632500 -28.442 24.2061 -306.81 -134.689 -86.9086 363.091 -91.0216 175.271 -593.726 PRESSAVG: 43632500 63.1139 -44.3818 54.7847 -44.3818 -22.8943 -66.0984 54.7847 -66.0984 -36.9154 GPRESSAVG: 43632500 60.6527 -45.7605 54.3119 -43.8204 -23.4666 -64.6915 54.7936 -65.3827 -36.3544 TIMING: 43632500 CPU: 22986.6, 0.00843072/step Wall: 22986.6, 0.00843072/step, 14.9118 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43632500 1805.2025 10364.2614 6851.6073 86.2096 -68008.5039 -549.9164 0.0000 0.0000 22176.3503 -27274.7893 313.3852 -49451.1396 -27101.1848 311.8647 -257.8319 -236.3590 310966.3151 1.1014 0.2772 PRESSURE: 43633000 -538.515 150.004 -107.065 150.004 67.4161 -185.975 -107.065 -185.975 412.655 GPRESSURE: 43633000 -349.222 -85.5755 -29.2935 223.219 -64.5125 -106.463 -296.023 -122.648 419.534 PRESSAVG: 43633000 64.4914 -79.094 30.373 -79.094 -27.816 -37.3939 30.373 -37.3939 -42.507 GPRESSAVG: 43633000 64.4196 -77.3142 30.8462 -78.4869 -28.744 -39.8903 29.0172 -36.4604 -42.6686 TIMING: 43633000 CPU: 22990.8, 0.00840995/step Wall: 22990.8, 0.00840995/step, 14.8739 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43633000 1870.3269 10415.8162 6858.8302 90.3004 -67769.9880 -618.2346 0.0000 0.0000 21841.7154 -27311.2336 308.6563 -49152.9490 -27143.3511 310.5773 -19.4811 1.9332 310660.5028 -1.9439 -2.3310 PRESSURE: 43633500 853.711 -113.849 -116.439 -113.849 192.299 214.152 -116.439 214.152 490.081 GPRESSURE: 43633500 748.472 20.1397 -137.984 -164.238 325.669 153.466 33.1827 -17.17 502.106 PRESSAVG: 43633500 32.1753 -107.513 84.1807 -107.513 -32.383 -47.035 84.1807 -47.035 1.38119 GPRESSAVG: 43633500 32.4784 -108.056 84.1952 -108.306 -33.8085 -47.4438 84.3131 -46.4693 2.76424 TIMING: 43633500 CPU: 22995, 0.00839487/step Wall: 22995, 0.00839487/step, 14.8461 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43633500 1900.1172 10513.0049 6859.9823 74.7043 -67721.5201 -538.0252 0.0000 0.0000 21896.0239 -27015.7127 309.4238 -48911.7366 -26853.2590 311.5180 512.0305 525.4154 311455.7915 0.3912 0.4780 LDB: ============= START OF LOAD BALANCING ============== 23000.6 LDB: ============== END OF LOAD BALANCING =============== 23000.6 LDB: =============== DONE WITH MIGRATION ================ 23000.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23001 LDB: Largest compute 952 load 0.040509 is 13.6% of average load 0.298167 LDB: Average compute 0.010238 is 3.4% of average load 0.298167 LDB: TIME 23001 LOAD: AVG 0.298167 MAX 0.318515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23001 LOAD: AVG 0.298167 MAX 0.318515 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23001 LOAD: AVG 0.298167 MAX 0.314348 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23001 LDB: =============== DONE WITH MIGRATION ================ 23001 Info: useSync: 1 useProxySync: 0 PRESSURE: 43634000 1017.73 47.2156 -147.613 47.2156 295.793 -24.1281 -147.613 -24.1281 96.8193 GPRESSURE: 43634000 1109.41 185.67 42.6448 115.094 443.641 -86.3339 -198.106 188.686 -33.2539 PRESSAVG: 43634000 47.6893 -33.2217 33.4242 -33.2217 -11.0178 25.145 33.4242 25.145 16.1249 GPRESSAVG: 43634000 49.2401 -33.8633 33.4134 -32.3125 -9.36369 26.4105 34.0816 24.4808 16.6565 TIMING: 43634000 CPU: 22999.2, 0.00843995/step Wall: 22999.2, 0.00843995/step, 14.9246 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43634000 1847.7258 10500.2339 6871.1521 69.9597 -67619.8834 -716.1221 0.0000 0.0000 22056.5572 -26990.3768 311.6923 -49046.9340 -26815.8600 311.7129 470.1128 506.5984 311039.2968 17.5988 18.8443 PRESSURE: 43634500 19.2221 85.9203 -435.812 85.9203 190.309 -80.1369 -435.812 -80.1369 -63.834 GPRESSURE: 43634500 0.830753 -78.8072 -488.109 83.2593 199.068 -140.377 -407.437 51.8638 -16.9876 PRESSAVG: 43634500 -25.2555 -7.07213 45.4046 -7.07213 -12.2767 14.2621 45.4046 14.2621 9.78008 GPRESSAVG: 43634500 -25.872 -5.71321 43.8459 -7.71038 -13.4293 15.4936 45.3309 13.0521 9.67523 TIMING: 43634500 CPU: 23003.4, 0.00834537/step Wall: 23003.4, 0.00834537/step, 14.7562 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43634500 1885.2408 10373.3960 6822.2530 89.0159 -67823.9387 -403.9571 0.0000 0.0000 22153.3266 -26904.6634 313.0598 -49057.9901 -26736.8824 311.1346 48.5657 60.9703 311324.1934 -9.2507 -9.8754 WRITING COORDINATES TO DCD FILE AT STEP 43635000 WRITING COORDINATES TO RESTART FILE AT STEP 43635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43635000 -313.211 -118.787 -148.814 -118.787 -253.094 194.623 -148.814 194.623 -499.608 GPRESSURE: 43635000 -296.518 32.2015 -103.481 -122.335 -246.311 272.707 -191.004 63.9421 -493.435 PRESSAVG: 43635000 -39.5235 26.3617 47.8243 26.3617 59.9098 14.4439 47.8243 14.4439 -4.20541 GPRESSAVG: 43635000 -41.7078 26.785 48.043 27.5765 59.9852 13.1393 51.7855 14.2592 -4.27117 TIMING: 43635000 CPU: 23007.6, 0.00842527/step Wall: 23007.6, 0.00842527/step, 14.8963 hours remaining, 3845.140625 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: 43635000 1867.4789 10373.2032 6796.3353 70.6724 -67375.5120 -1007.8789 0.0000 0.0000 21989.2999 -27286.4013 310.7419 -49275.7012 -27108.5196 311.3939 -355.3044 -345.4211 311526.1162 5.3936 4.6687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43635000 PRESSURE: 43635500 -80.9743 -314.112 96.4649 -314.112 -586.491 -123.774 96.4649 -123.774 -224.57 GPRESSURE: 43635500 -109.524 -74.3354 0.550072 -178.993 -576.385 -231.18 242.167 -57.7163 -152.621 PRESSAVG: 43635500 -11.665 13.0582 90.3934 13.0582 -32.4181 -18.3305 90.3934 -18.3305 -11.7146 GPRESSAVG: 43635500 -11.5489 11.3452 91.405 11.5607 -31.6527 -17.1668 89.3945 -18.6359 -12.5175 TIMING: 43635500 CPU: 23011.9, 0.00854383/step Wall: 23011.9, 0.00854383/step, 15.1048 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43635500 1868.7584 10428.5560 6821.3258 85.6424 -67814.5546 -729.6948 0.0000 0.0000 22043.2687 -27296.6982 311.5046 -49339.9670 -27122.8468 310.2020 -297.3450 -279.5099 310214.7862 -18.5993 -18.5730 LDB: ============= START OF LOAD BALANCING ============== 23014.1 LDB: ============== END OF LOAD BALANCING =============== 23014.1 LDB: =============== DONE WITH MIGRATION ================ 23014.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23014.5 LDB: Largest compute 143 load 0.039412 is 13.2% of average load 0.297582 LDB: Average compute 0.010254 is 3.4% of average load 0.297582 LDB: TIME 23014.5 LOAD: AVG 0.297582 MAX 0.327316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23014.5 LOAD: AVG 0.297582 MAX 0.327316 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23014.5 LOAD: AVG 0.297582 MAX 0.313888 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23014.5 LDB: =============== DONE WITH MIGRATION ================ 23014.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43636000 -205.421 125.576 -260.158 125.576 -69.0762 -254.13 -260.158 -254.13 68.9274 GPRESSURE: 43636000 -103.669 147.395 -30.9628 88.4479 -124.472 -302.71 -441.051 -278.336 56.0463 PRESSAVG: 43636000 -15.077 -45.2253 86.0154 -45.2253 -6.25011 -43.4803 86.0154 -43.4803 18.7339 GPRESSAVG: 43636000 -13.4053 -45.1602 85.604 -45.3823 -8.60591 -42.4102 84.6929 -42.3098 18.2558 TIMING: 43636000 CPU: 23016.1, 0.00842462/step Wall: 23016.1, 0.00842462/step, 14.8929 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43636000 1892.8161 10344.7059 6881.6737 84.7919 -67878.9419 -579.5673 0.0000 0.0000 22050.8677 -27203.6539 311.6119 -49254.5216 -27026.6317 310.0730 -68.5231 -57.3649 310994.9944 -0.8644 -1.2518 PRESSURE: 43636500 -380.012 301.026 -31.052 301.026 -161.94 143.778 -31.052 143.778 -314.931 GPRESSURE: 43636500 -364.516 448.172 43.1464 349.961 -105.193 -75.6778 -47.6792 67.0923 -404.936 PRESSAVG: 43636500 -48.251 7.7598 58.2408 7.7598 29.9423 40.8041 58.2408 40.8041 -2.47911 GPRESSAVG: 43636500 -48.135 7.47171 59.4932 7.49039 29.9476 41.687 57.7743 39.0778 -3.12755 TIMING: 43636500 CPU: 23020.3, 0.00841169/step Wall: 23020.3, 0.00841169/step, 14.8688 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43636500 1927.2497 10420.4984 6880.7987 82.6231 -67500.7589 -795.7970 0.0000 0.0000 22014.0083 -26971.3776 311.0911 -48985.3860 -26794.3371 311.3558 -285.6277 -291.5482 312398.6614 -6.9292 -7.1050 PRESSURE: 43637000 -726.375 -205.156 -9.80062 -205.156 -583.07 559.458 -9.80062 559.458 -200.189 GPRESSURE: 43637000 -613.429 -56.9296 49.4876 -197.994 -559.394 468.612 -189.618 437.366 -250.147 PRESSAVG: 43637000 -19.667 -48.3394 -31.4993 -48.3394 8.86011 -46.7553 -31.4993 -46.7553 -32.9711 GPRESSAVG: 43637000 -22.4929 -48.3127 -30.4424 -49.612 8.9051 -45.5505 -32.7552 -45.8196 -32.1629 TIMING: 43637000 CPU: 23024.5, 0.00844696/step Wall: 23024.5, 0.00844696/step, 14.93 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43637000 1927.2691 10387.6990 6819.0891 89.9900 -67428.7168 -774.0236 0.0000 0.0000 21989.4880 -26989.2053 310.7446 -48978.6933 -26822.8385 311.9689 -503.2114 -474.3233 310790.0007 -14.5926 -15.2502 LDB: ============= START OF LOAD BALANCING ============== 23027.6 LDB: ============== END OF LOAD BALANCING =============== 23027.6 LDB: =============== DONE WITH MIGRATION ================ 23027.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23028 LDB: Largest compute 127 load 0.042024 is 14.2% of average load 0.295397 LDB: Average compute 0.010191 is 3.4% of average load 0.295397 LDB: TIME 23028 LOAD: AVG 0.295397 MAX 0.323996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23028 LOAD: AVG 0.295397 MAX 0.323996 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23028 LOAD: AVG 0.295397 MAX 0.311266 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23028 LDB: =============== DONE WITH MIGRATION ================ 23028 Info: useSync: 1 useProxySync: 0 PRESSURE: 43637500 428.408 -66.763 144.565 -66.763 54.2627 79.2499 144.565 79.2499 22.8931 GPRESSURE: 43637500 485.94 119.386 -19.068 -143.352 -38.8937 201.945 107.345 200.832 149.836 PRESSAVG: 43637500 44.6585 60.6925 7.57369 60.6925 -31.6521 8.84365 7.57369 8.84365 6.77912 GPRESSAVG: 43637500 43.6223 60.3314 8.23658 59.9365 -33.1258 7.21338 6.55136 9.2053 8.07377 TIMING: 43637500 CPU: 23028.8, 0.00843384/step Wall: 23028.8, 0.00843384/step, 14.9056 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43637500 1883.1653 10376.4907 6860.9546 89.1124 -67412.1284 -550.5213 0.0000 0.0000 21933.5415 -26819.3852 309.9540 -48752.9268 -26650.2009 311.5791 168.5211 198.9610 312254.5551 6.5951 6.1901 PRESSURE: 43638000 -342.219 83.8589 580.029 83.8589 383.588 -109.831 580.029 -109.831 -141.304 GPRESSURE: 43638000 -275.006 214.107 526.891 142.767 429.647 -217.163 427.178 -95.1033 -105.878 PRESSAVG: 43638000 -32.2219 -13.0759 83.8302 -13.0759 6.78993 -30.6523 83.8302 -30.6523 3.72341 GPRESSAVG: 43638000 -31.1381 -10.9219 84.8945 -13.0634 7.35196 -31.317 84.1602 -31.8938 3.13407 TIMING: 43638000 CPU: 23033, 0.00849935/step Wall: 23033, 0.00849935/step, 15.0202 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43638000 1873.5563 10271.5584 6877.9972 79.0375 -67589.8672 -655.9440 0.0000 0.0000 22143.1465 -27000.5152 312.9160 -49143.6618 -26827.3061 311.9059 -33.3118 16.2544 311204.8920 -7.2362 -6.8840 PRESSURE: 43638500 -250.96 587.095 337.651 587.095 1.59718 211.377 337.651 211.377 573.48 GPRESSURE: 43638500 -183.755 564.922 157.297 405.178 102.093 100.742 393.509 393.737 513.755 PRESSAVG: 43638500 -1.52667 -12.5459 -4.49537 -12.5459 -39.0268 -26.7435 -4.49537 -26.7435 8.08251 GPRESSAVG: 43638500 -1.67658 -13.2087 -5.16434 -12.8901 -37.6883 -25.939 -2.26455 -26.2164 7.51484 TIMING: 43638500 CPU: 23037.2, 0.00848103/step Wall: 23037.2, 0.00848103/step, 14.9867 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43638500 1877.0619 10256.2934 6889.6797 86.1242 -68109.5689 -320.4058 0.0000 0.0000 22090.4970 -27230.3186 312.1720 -49320.8156 -27060.7942 310.4304 108.0390 144.0309 310512.2328 -10.8237 -10.6167 LDB: ============= START OF LOAD BALANCING ============== 23041.1 LDB: ============== END OF LOAD BALANCING =============== 23041.1 LDB: =============== DONE WITH MIGRATION ================ 23041.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23041.5 LDB: Largest compute 952 load 0.041228 is 13.8% of average load 0.297969 LDB: Average compute 0.010216 is 3.4% of average load 0.297969 LDB: TIME 23041.5 LOAD: AVG 0.297969 MAX 0.317479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23041.5 LOAD: AVG 0.297969 MAX 0.317479 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23041.5 LOAD: AVG 0.297969 MAX 0.313856 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23041.5 LDB: =============== DONE WITH MIGRATION ================ 23041.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43639000 -331.364 -50.3551 -132.077 -50.3551 -262.285 -57.3007 -132.077 -57.3007 -128.448 GPRESSURE: 43639000 -363.984 -114.054 -209.672 35.5613 -233.809 10.5216 -188.882 -217.911 -57.0877 PRESSAVG: 43639000 4.20943 12.311 -35.8163 12.311 -67.5644 4.86092 -35.8163 4.86092 8.65402 GPRESSAVG: 43639000 4.35049 11.5048 -34.8127 12.4377 -67.3066 5.58573 -40.0255 3.3365 9.95208 TIMING: 43639000 CPU: 23041.4, 0.00838717/step Wall: 23041.4, 0.00838717/step, 14.8197 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43639000 1861.1565 10335.4189 6879.5699 89.2645 -67579.9318 -673.5733 0.0000 0.0000 21810.8662 -27277.2292 308.2204 -49088.0954 -27118.5316 310.6038 -240.6990 -218.2935 311578.5223 -18.2336 -17.6680 PRESSURE: 43639500 385.479 -27.683 677.587 -27.683 65.3702 -57.5118 677.587 -57.5118 465.785 GPRESSURE: 43639500 138.109 32.7394 456.023 -67.3675 321.632 -55.1019 473.73 99.483 479.793 PRESSAVG: 43639500 24.1334 -1.8129 32.8092 -1.81289 -75.941 36.2215 32.8092 36.2215 11.6702 GPRESSAVG: 43639500 23.8229 -1.29378 30.1191 -2.20076 -76.6194 35.7064 32.6398 34.4465 10.2315 TIMING: 43639500 CPU: 23045.6, 0.00839226/step Wall: 23045.6, 0.00839226/step, 14.8275 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43639500 1811.9308 10398.0402 6894.7002 99.3948 -67791.2805 -530.2816 0.0000 0.0000 22106.5383 -27010.9579 312.3987 -49117.4962 -26839.1049 310.5993 305.5448 313.1781 311179.0012 -13.3791 -14.1883 WRITING COORDINATES TO DCD FILE AT STEP 43640000 WRITING COORDINATES TO RESTART FILE AT STEP 43640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43640000 21.7712 -124.715 -57.1022 -124.715 -413.105 -95.859 -57.1022 -95.859 -462.365 GPRESSURE: 43640000 -62.3453 -50.8726 -73.5134 -147.753 -339.959 -178.194 -12.7366 -36.5681 -402.23 PRESSAVG: 43640000 24.192 -32.7997 39.7223 -32.7997 -101.176 -73.2284 39.7223 -73.2284 -10.3528 GPRESSAVG: 43640000 22.8533 -32.4416 40.003 -32.3779 -102.446 -73.3994 41.3622 -72.3532 -8.63544 TIMING: 43640000 CPU: 23049.9, 0.00850942/step Wall: 23049.9, 0.00850942/step, 15.0333 hours remaining, 3845.140625 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: 43640000 1877.8802 10337.5669 6839.8332 77.5319 -67814.2044 -523.3770 0.0000 0.0000 21732.5620 -27472.2073 307.1138 -49204.7693 -27298.0713 309.1225 -284.5662 -268.1782 311382.2113 -29.1124 -29.4093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43640000 LDB: ============= START OF LOAD BALANCING ============== 23054.6 LDB: ============== END OF LOAD BALANCING =============== 23054.6 LDB: =============== DONE WITH MIGRATION ================ 23054.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23055 LDB: Largest compute 144 load 0.038072 is 12.8% of average load 0.296717 LDB: Average compute 0.010193 is 3.4% of average load 0.296717 LDB: TIME 23055 LOAD: AVG 0.296717 MAX 0.329022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23055 LOAD: AVG 0.296717 MAX 0.329022 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23055 LOAD: AVG 0.296717 MAX 0.312973 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23055 LDB: =============== DONE WITH MIGRATION ================ 23055 Info: useSync: 1 useProxySync: 0 PRESSURE: 43640500 386.362 322.609 -83.394 322.609 -170.369 -18.457 -83.394 -18.457 267.82 GPRESSURE: 43640500 247.968 150.945 -164 189.168 -77.9928 93.0003 -109.925 -99.2394 374.593 PRESSAVG: 43640500 28.7647 8.25063 -2.5569 8.25063 0.596699 -91.8491 -2.5569 -91.8491 15.4714 GPRESSAVG: 43640500 28.389 6.80574 -3.45198 8.9696 -0.738156 -91.342 -4.89302 -92.8794 15.2756 TIMING: 43640500 CPU: 23054.1, 0.00841295/step Wall: 23054.1, 0.00841294/step, 14.8617 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43640500 1838.0760 10316.0654 6814.8770 73.4064 -67984.6010 -464.9920 0.0000 0.0000 21951.3873 -27455.7809 310.2061 -49407.1682 -27283.8178 308.5317 161.2712 181.5226 310948.5120 14.9443 14.3088 PRESSURE: 43641000 -185.564 7.21001 -142.056 7.21001 -405.082 34.9377 -142.056 34.9377 -714.894 GPRESSURE: 43641000 -65.1234 -48.7328 37.6755 189.196 -434.078 -64.6658 -63.4429 -186.498 -649.457 PRESSAVG: 43641000 69.9458 13.2418 -41.4839 13.2418 -52.1972 -34.8268 -41.4839 -34.8268 11.0283 GPRESSAVG: 43641000 67.3421 13.5157 -41.1866 14.5779 -52.0536 -33.7168 -38.6185 -34.5214 12.4063 TIMING: 43641000 CPU: 23058.3, 0.00839569/step Wall: 23058.3, 0.00839569/step, 14.8301 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43641000 1859.1972 10474.1671 6821.8546 68.1014 -67709.3664 -678.5851 0.0000 0.0000 21959.3094 -27205.3218 310.3181 -49164.6312 -27026.0680 309.2790 -435.1799 -382.8862 310311.1813 9.5923 9.2316 PRESSURE: 43641500 -6.48507 263.832 367.786 263.832 -147.757 -93.4223 367.786 -93.4223 -213.776 GPRESSURE: 43641500 -118.142 362.185 584.367 142.924 -172.727 123.011 250.797 -189.003 -57.8721 PRESSAVG: 43641500 76.3679 -26.736 -79.4381 -26.736 2.75267 -30.4076 -79.4381 -30.4076 -15.9206 GPRESSAVG: 43641500 77.8681 -27.2998 -79.299 -24.654 3.22556 -31.1669 -78.8261 -30.267 -16.1699 TIMING: 43641500 CPU: 23062.5, 0.00840031/step Wall: 23062.5, 0.00840031/step, 14.8371 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43641500 1884.4430 10189.0563 6835.2811 77.6571 -67655.8141 -646.7052 0.0000 0.0000 22089.6962 -27226.3856 312.1607 -49316.0818 -27049.7664 310.3368 -122.6727 -116.2470 310546.2653 21.0667 21.6412 LDB: ============= START OF LOAD BALANCING ============== 23068.1 LDB: ============== END OF LOAD BALANCING =============== 23068.1 LDB: =============== DONE WITH MIGRATION ================ 23068.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23068.4 LDB: Largest compute 1092 load 0.037868 is 12.7% of average load 0.297254 LDB: Average compute 0.010236 is 3.4% of average load 0.297254 LDB: TIME 23068.4 LOAD: AVG 0.297254 MAX 0.325864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23068.4 LOAD: AVG 0.297254 MAX 0.325864 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23068.4 LOAD: AVG 0.297254 MAX 0.313501 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23068.4 LDB: =============== DONE WITH MIGRATION ================ 23068.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43642000 101.449 -17.3651 251.122 -17.3651 -126.898 -35.1934 251.122 -35.1934 39.8533 GPRESSURE: 43642000 105.194 -110.382 262.533 -36.7489 -79.5518 181.867 65.5519 29.9979 -21.7858 PRESSAVG: 43642000 25.4951 -4.84919 -1.64473 -4.84919 -41.207 -5.9598 -1.64473 -5.9598 27.874 GPRESSAVG: 43642000 26.3633 -3.6878 -1.61605 -6.90671 -41.524 -5.54693 -1.44321 -6.35955 28.1545 TIMING: 43642000 CPU: 23066.7, 0.00843987/step Wall: 23066.7, 0.00843987/step, 14.9057 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43642000 1900.5489 10277.5192 6852.6315 77.0322 -67762.6354 -584.1033 0.0000 0.0000 22118.7637 -27120.2433 312.5714 -49239.0070 -26937.1481 310.8560 4.8015 1.2856 310537.4773 4.0540 4.3312 PRESSURE: 43642500 52.0548 -134.5 -70.7347 -134.5 -174.419 -108.33 -70.7347 -108.33 773.488 GPRESSURE: 43642500 214.684 -178.618 -13.8066 -26.4446 -198.423 -202.862 -84.2516 205.579 691.127 PRESSAVG: 43642500 -55.7729 34.0578 -9.72846 34.0578 -28.3142 6.76479 -9.72846 6.76479 -7.18249 GPRESSAVG: 43642500 -55.0529 32.7008 -9.38221 34.0933 -30.0439 5.62593 -8.03247 6.68353 -7.1203 TIMING: 43642500 CPU: 23070.9, 0.00840326/step Wall: 23070.9, 0.00840326/step, 14.8399 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43642500 1864.0433 10373.2257 6841.2642 78.5392 -67753.6892 -602.8634 0.0000 0.0000 21939.8450 -27259.6350 310.0430 -49199.4800 -27088.6490 311.3639 217.0412 235.7961 311698.2622 -30.4232 -30.7391 PRESSURE: 43643000 -294.884 -115.486 -491.128 -115.486 -83.0846 178.04 -491.128 178.04 -285.809 GPRESSURE: 43643000 -282.37 -105.778 -558.964 -126.768 -130.588 171.943 -446.997 252.947 -225.024 PRESSAVG: 43643000 -16.1137 -30.8986 9.70945 -30.8986 -68.561 76.2535 9.70945 76.2535 10.2198 GPRESSAVG: 43643000 -16.1662 -29.2987 9.6489 -29.2014 -69.9026 76.8631 9.48124 77.0801 9.55579 TIMING: 43643000 CPU: 23075.1, 0.00843519/step Wall: 23075.1, 0.0084352/step, 14.8952 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43643000 1843.3778 10539.5954 6902.7847 77.7649 -67830.5485 -638.8430 0.0000 0.0000 22028.7967 -27077.0718 311.3001 -49105.8686 -26907.8401 311.0924 -221.2590 -212.6609 312092.4534 -24.8183 -25.5043 PRESSURE: 43643500 15.6706 -248.391 47.9257 -248.391 -373.053 117.611 47.9257 117.611 -456.562 GPRESSURE: 43643500 -5.41454 -214.097 170.253 -212.44 -364.477 205.441 231.024 32.5627 -434.921 PRESSAVG: 43643500 -3.36345 5.5292 22.5884 5.5292 -31.5354 -14.1951 22.5884 -14.1951 -2.92263 GPRESSAVG: 43643500 -4.80366 5.05062 22.6046 6.36062 -32.0352 -13.3997 21.3137 -12.6841 -3.98248 TIMING: 43643500 CPU: 23079.3, 0.00843608/step Wall: 23079.3, 0.00843608/step, 14.8955 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43643500 1880.9547 10384.2512 6852.4461 78.2656 -68066.7915 -355.7559 0.0000 0.0000 21998.6971 -27227.9326 310.8747 -49226.6296 -27041.6790 311.5122 -271.3147 -268.2710 310961.4128 -12.6072 -13.6071 LDB: ============= START OF LOAD BALANCING ============== 23081.6 LDB: ============== END OF LOAD BALANCING =============== 23081.6 LDB: =============== DONE WITH MIGRATION ================ 23081.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23081.9 LDB: Largest compute 143 load 0.039568 is 13.3% of average load 0.297251 LDB: Average compute 0.010193 is 3.4% of average load 0.297251 LDB: TIME 23081.9 LOAD: AVG 0.297251 MAX 0.324521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23081.9 LOAD: AVG 0.297251 MAX 0.324521 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23081.9 LOAD: AVG 0.297251 MAX 0.313183 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23081.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23081.9 PRESSURE: 43644000 -130.825 407.89 -9.74963 407.89 -344.214 -209.667 -9.74963 -209.667 813.023 GPRESSURE: 43644000 -197.268 294.717 -5.00857 333.935 -351.972 -187.916 1.21612 -468.466 948.074 PRESSAVG: 43644000 47.739 -63.3755 21.3928 -63.3755 -11.7106 63.4227 21.3928 63.4227 1.34896 GPRESSAVG: 43644000 46.4425 -62.6803 21.7116 -64.3078 -11.941 62.3808 21.1193 65.0797 2.17702 TIMING: 43644000 CPU: 23083.5, 0.00838683/step Wall: 23083.5, 0.00838683/step, 14.8074 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43644000 1946.5294 10380.8972 6904.6391 80.1878 -68039.1326 -541.3991 0.0000 0.0000 22236.8352 -27031.4430 314.2399 -49268.2781 -26858.8355 311.5189 112.6615 132.9445 310847.0281 12.4592 12.2262 PRESSURE: 43644500 189.562 262.048 -93.1683 262.048 875.727 57.0817 -93.1683 57.0817 145.009 GPRESSURE: 43644500 270.157 306.104 40.2073 219.101 805.839 184.809 29.4825 -80.8484 254.957 PRESSAVG: 43644500 64.0477 -28.7116 -75.4153 -28.7116 -77.0618 -7.51043 -75.4153 -7.51043 -3.83388 GPRESSAVG: 43644500 63.5829 -28.3518 -74.0506 -30.2999 -76.8196 -8.28683 -74.3208 -7.30178 -3.61787 TIMING: 43644500 CPU: 23087.7, 0.00838423/step Wall: 23087.7, 0.00838423/step, 14.8017 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43644500 1865.2733 10437.4726 6882.2147 80.9176 -68140.1346 -426.7815 0.0000 0.0000 21923.2779 -27377.7599 309.8089 -49301.0377 -27210.5819 311.4452 403.4327 443.6512 310278.7421 -5.6160 -5.6182 WRITING COORDINATES TO DCD FILE AT STEP 43645000 WRITING COORDINATES TO RESTART FILE AT STEP 43645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43645000 -234.641 344.15 -222.018 344.15 189.915 19.3321 -222.018 19.3321 -68.3182 GPRESSURE: 43645000 -265.829 473.202 -343.475 370.398 144.664 -122.99 -41.617 106.317 68.2039 PRESSAVG: 43645000 21.2484 -14.9706 -34.4427 -14.9706 -35.8159 -45.0059 -34.4427 -45.0059 -9.21938 GPRESSAVG: 43645000 21.1477 -16.5603 -33.1087 -14.2401 -33.0757 -43.8302 -35.2026 -46.6472 -9.37464 TIMING: 43645000 CPU: 23092, 0.00844024/step Wall: 23092, 0.00844024/step, 14.8994 hours remaining, 3845.140625 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: 43645000 1879.0509 10362.4615 6832.1193 82.6749 -67967.8006 -416.6453 0.0000 0.0000 21935.3104 -27292.8289 309.9789 -49228.1393 -27124.9136 309.7648 -37.6814 -17.6537 309965.2008 -7.9289 -7.1009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43645000 LDB: ============= START OF LOAD BALANCING ============== 23095 LDB: ============== END OF LOAD BALANCING =============== 23095 LDB: =============== DONE WITH MIGRATION ================ 23095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23095.4 LDB: Largest compute 143 load 0.037476 is 12.6% of average load 0.298389 LDB: Average compute 0.010211 is 3.4% of average load 0.298389 LDB: TIME 23095.4 LOAD: AVG 0.298389 MAX 0.324792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23095.4 LOAD: AVG 0.298389 MAX 0.324792 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23095.4 LOAD: AVG 0.298389 MAX 0.313961 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23095.4 LDB: =============== DONE WITH MIGRATION ================ 23095.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43645500 251.245 -53.0373 -136.41 -53.0373 -637.443 -254.415 -136.41 -254.415 402.008 GPRESSURE: 43645500 244.913 -145.631 -6.54415 -2.39382 -540.234 -255.095 -97.9881 -157.168 350.106 PRESSAVG: 43645500 25.6644 19.7457 -8.9233 19.7457 -42.4084 -51.69 -8.9233 -51.69 4.50522 GPRESSAVG: 43645500 25.4752 17.8974 -7.64751 19.0205 -41.2513 -54.1071 -10.0617 -50.1879 4.24113 TIMING: 43645500 CPU: 23096.2, 0.00839895/step Wall: 23096.2, 0.00839895/step, 14.8253 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43645500 1853.8844 10232.1482 6948.6157 96.0919 -67634.2827 -816.1957 0.0000 0.0000 22103.9864 -27215.7518 312.3626 -49319.7381 -27038.4722 309.8784 5.2698 18.2620 308947.2207 -4.0796 -3.8450 PRESSURE: 43646000 0.303023 -172.503 -123.123 -172.503 -782.291 -156.925 -123.123 -156.925 -14.7295 GPRESSURE: 43646000 -121.263 -171.406 -47.8965 -91.3868 -734.546 -146.835 -83.2729 -315.63 69.9376 PRESSAVG: 43646000 77.9019 -17.6407 -44.429 -17.6407 -102.538 24.8107 -44.429 24.8107 33.0865 GPRESSAVG: 43646000 77.9047 -16.9621 -44.8387 -16.4626 -101.857 25.9358 -42.1274 24.2586 33.5174 TIMING: 43646000 CPU: 23100.4, 0.00846267/step Wall: 23100.4, 0.00846267/step, 14.9366 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43646000 1833.3512 10305.0117 6880.4511 68.6448 -67362.7799 -872.4283 0.0000 0.0000 22035.1383 -27112.6111 311.3897 -49147.7494 -26934.3458 311.6084 -265.5725 -261.9573 311824.5046 2.8169 3.1882 PRESSURE: 43646500 -61.5334 12.3015 467.682 12.3015 -195.404 29.8077 467.682 29.8077 -76.204 GPRESSURE: 43646500 -55.919 -106.701 531.515 9.79445 -131.501 -10.0915 332.609 139.191 -78.4308 PRESSAVG: 43646500 95.7978 -43.8304 -33.2303 -43.8304 -61.9334 -10.7703 -33.2303 -10.7703 3.23513 GPRESSAVG: 43646500 96.7169 -44.2185 -30.1563 -44.496 -60.8927 -10.2399 -34.0125 -10.9537 2.88054 TIMING: 43646500 CPU: 23104.6, 0.00846252/step Wall: 23104.6, 0.00846252/step, 14.9352 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43646500 1875.9168 10297.6532 6914.4019 74.7903 -67608.7422 -568.6182 0.0000 0.0000 22081.3693 -26933.2291 312.0430 -49014.5983 -26757.5353 311.4498 -111.0470 -88.6170 311054.6295 12.3665 12.9016 LDB: ============= START OF LOAD BALANCING ============== 23108.5 LDB: ============== END OF LOAD BALANCING =============== 23108.5 LDB: =============== DONE WITH MIGRATION ================ 23108.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23108.9 LDB: Largest compute 1576 load 0.037941 is 12.8% of average load 0.295505 LDB: Average compute 0.010174 is 3.4% of average load 0.295505 LDB: TIME 23108.9 LOAD: AVG 0.295505 MAX 0.335801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23108.9 LOAD: AVG 0.295505 MAX 0.335801 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23108.9 LOAD: AVG 0.295505 MAX 0.311502 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23108.9 LDB: =============== DONE WITH MIGRATION ================ 23108.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43647000 -146.397 -146.29 304.582 -146.29 -179.045 -322.614 304.582 -322.614 -285.119 GPRESSURE: 43647000 -74.8062 -142.3 141.594 -95.4871 -268.931 -109.197 542.177 -388.166 -248.902 PRESSAVG: 43647000 4.11767 -30.8961 -1.6362 -30.8961 -51.2735 -70.0994 -1.6362 -70.0994 -31.3232 GPRESSAVG: 43647000 4.0915 -30.3724 -3.75708 -29.5948 -51.9417 -70.0357 2.68768 -71.2901 -28.5129 TIMING: 43647000 CPU: 23108.8, 0.00846094/step Wall: 23108.8, 0.00846094/step, 14.9312 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43647000 1921.0625 10335.9281 6852.1205 86.9886 -67761.4660 -624.4503 0.0000 0.0000 22040.5580 -27149.2587 311.4663 -49189.8167 -26984.6234 310.9518 -203.5202 -197.5465 310647.9134 -26.1597 -25.4544 PRESSURE: 43647500 59.1712 170.564 66.5662 170.564 -568.525 -238.783 66.5662 -238.783 -17.5161 GPRESSURE: 43647500 -49.2925 185.769 132.19 57.1999 -369.711 -214.636 83.0831 -140.793 -79.4956 PRESSAVG: 43647500 20.1416 -28.442 62.1775 -28.442 27.7286 -17.4975 62.1775 -17.4975 32.3633 GPRESSAVG: 43647500 20.6743 -27.7777 64.7054 -26.9886 26.9542 -16.5011 63.0425 -17.2593 33.3547 TIMING: 43647500 CPU: 23113.1, 0.00845206/step Wall: 23113.1, 0.00845206/step, 14.9144 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43647500 1834.4849 10348.7539 6869.0019 89.6091 -67734.6153 -774.4324 0.0000 0.0000 21942.2979 -27424.8999 310.0777 -49367.1978 -27247.2391 310.1671 -175.6232 -166.1663 310851.0843 26.7445 26.9944 PRESSURE: 43648000 -3.85945 19.9796 -186.699 19.9796 450.002 352.131 -186.699 352.131 256.938 GPRESSURE: 43648000 13.8561 27.2077 -192.727 -171.904 450.924 500.654 -90.622 322.508 305.919 PRESSAVG: 43648000 -22.0838 -2.73604 5.32579 -2.73604 -66.9813 14.1469 5.32579 14.1469 5.67177 GPRESSAVG: 43648000 -23.7808 -3.48132 3.67387 -2.32283 -66.4099 14.033 4.63653 13.7171 6.95252 TIMING: 43648000 CPU: 23117.3, 0.00842289/step Wall: 23117.3, 0.00842289/step, 14.8617 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43648000 1914.2896 10225.2336 6884.7593 94.3274 -67854.5793 -556.5089 0.0000 0.0000 21869.0746 -27423.4036 309.0429 -49292.4782 -27243.5342 309.1450 234.3604 256.8997 311374.1779 -27.7978 -27.7461 LDB: ============= START OF LOAD BALANCING ============== 23122.1 LDB: ============== END OF LOAD BALANCING =============== 23122.1 LDB: =============== DONE WITH MIGRATION ================ 23122.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23122.4 LDB: Largest compute 143 load 0.037319 is 12.5% of average load 0.297538 LDB: Average compute 0.010197 is 3.4% of average load 0.297538 LDB: TIME 23122.4 LOAD: AVG 0.297538 MAX 0.320428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23122.4 LOAD: AVG 0.297538 MAX 0.320428 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23122.4 LOAD: AVG 0.297538 MAX 0.313794 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23122.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23122.4 PRESSURE: 43648500 -249.054 -156.864 -110.129 -156.864 -197.656 -103.155 -110.129 -103.155 -353.45 GPRESSURE: 43648500 -285.401 -80.5734 -267.01 -87.7574 -171.146 -99.7962 -8.88087 78.4793 -253.894 PRESSAVG: 43648500 43.8634 10.866 -34.8816 10.866 5.65608 10.8029 -34.8816 10.8029 -15.8513 GPRESSAVG: 43648500 42.0219 11.9589 -34.8417 11.6508 5.44192 11.1139 -34.2609 11.449 -14.0705 TIMING: 43648500 CPU: 23121.5, 0.00848736/step Wall: 23121.5, 0.00848736/step, 14.9743 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43648500 1876.2612 10420.2595 6873.0248 81.6835 -67478.2883 -886.0034 0.0000 0.0000 21934.3860 -27178.6767 309.9659 -49113.0627 -27005.9385 310.1114 -266.7197 -236.8136 312318.3288 11.2227 11.1311 PRESSURE: 43649000 -65.4659 320.321 36.6016 320.321 149.662 332.067 36.6016 332.067 -441.756 GPRESSURE: 43649000 -52.3766 387.608 42.3368 471.419 193.839 326.168 -117.365 308.631 -383.313 PRESSAVG: 43649000 85.2999 37.8272 -4.45107 37.8272 -76.1703 8.94184 -4.45107 8.94184 26.7499 GPRESSAVG: 43649000 85.4052 38.006 -3.11781 38.4268 -76.1115 9.39348 -6.5497 7.91517 24.905 TIMING: 43649000 CPU: 23125.7, 0.00834672/step Wall: 23125.7, 0.00834672/step, 14.725 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43649000 1942.6057 10418.2048 6843.2939 82.7707 -67834.6185 -625.5715 0.0000 0.0000 22005.1301 -27168.1847 310.9656 -49173.3147 -26987.1564 311.4851 -119.1865 -80.6169 310872.0263 11.9598 11.3996 PRESSURE: 43649500 183.459 272.169 152.15 272.169 593.434 -121.221 152.15 -121.221 508.191 GPRESSURE: 43649500 13.3583 201.512 170.227 55.3516 766.224 28.9388 156.939 -17.5864 525.346 PRESSAVG: 43649500 47.9113 -31.3875 -49.4488 -31.3875 -61.7747 -48.504 -49.4488 -48.504 11.3134 GPRESSAVG: 43649500 46.3009 -33.3947 -49.9547 -33.3432 -60.6436 -46.3257 -48.8176 -49.3756 9.58997 TIMING: 43649500 CPU: 23129.9, 0.00834264/step Wall: 23129.9, 0.00834264/step, 14.7167 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43649500 1831.0454 10322.5259 6884.7381 84.5902 -68056.7510 -389.1599 0.0000 0.0000 22108.2277 -27214.7837 312.4225 -49323.0114 -27040.0361 310.6510 428.3609 434.9759 310306.2639 -0.8500 -1.5842 LDB: ============= START OF LOAD BALANCING ============== 23135.4 LDB: ============== END OF LOAD BALANCING =============== 23135.4 LDB: =============== DONE WITH MIGRATION ================ 23135.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23135.8 LDB: Largest compute 3250 load 0.038929 is 13.1% of average load 0.297209 LDB: Average compute 0.010204 is 3.4% of average load 0.297209 LDB: TIME 23135.8 LOAD: AVG 0.297209 MAX 0.315874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23135.8 LOAD: AVG 0.297209 MAX 0.315874 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23135.8 LOAD: AVG 0.297209 MAX 0.313221 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23135.8 LDB: =============== DONE WITH MIGRATION ================ 23135.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43650000 WRITING COORDINATES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43650000 120.859 183.77 -257.247 183.77 621.998 266.074 -257.247 266.074 175.401 GPRESSURE: 43650000 31.7007 22.5154 -139.629 280.803 652.363 234.47 -87.7296 207.394 255.691 PRESSAVG: 43650000 52.3414 -53.7335 -99.8705 -53.7335 -13.2481 -24.996 -99.8705 -24.996 -12.9501 GPRESSAVG: 43650000 51.2269 -51.9729 -99.281 -51.3456 -14.5819 -24.6186 -102.446 -23.799 -13.5679 TIMING: 43650000 CPU: 23134, 0.00835042/step Wall: 23134, 0.00835042/step, 14.7292 hours remaining, 3845.140625 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: 43650000 1838.9799 10299.8718 6903.9115 86.4111 -67732.6066 -481.8757 0.0000 0.0000 21990.8499 -27094.4580 310.7638 -49085.3079 -26917.6679 310.6198 306.0858 313.2516 311273.2921 8.7144 7.6924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43650000 PRESSURE: 43650500 174.909 -318.501 131.583 -318.501 -97.9643 -131.194 131.583 -131.194 -241.26 GPRESSURE: 43650500 136.649 -237.757 139.443 -168.112 -37.2901 -175.735 86.8174 -50.701 -189.273 PRESSAVG: 43650500 37.8706 -9.95086 -11.8588 -9.95086 -79.9894 -22.4656 -11.8588 -22.4656 0.62303 GPRESSAVG: 43650500 38.5279 -9.70963 -11.2263 -13.1916 -80.161 -21.5845 -12.7768 -21.7423 1.54913 TIMING: 43650500 CPU: 23138.2, 0.00835915/step Wall: 23138.2, 0.00835915/step, 14.7434 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43650500 1930.3470 10406.2592 6884.0336 93.5587 -67978.8933 -556.7876 0.0000 0.0000 21911.8164 -27309.6660 309.6469 -49221.4824 -27145.0332 309.5057 -54.7717 -29.9715 310917.5762 -13.8319 -13.3613 PRESSURE: 43651000 -56.8887 -304.803 132.216 -304.803 -5.73436 -114.148 132.216 -114.148 -78.0994 GPRESSURE: 43651000 92.9714 -334.901 169.657 -365.024 -50.2626 -211.924 273.573 -65.6973 -176.571 PRESSAVG: 43651000 -42.5699 26.5523 39.9915 26.5523 21.2699 -37.075 39.9915 -37.075 -0.227825 GPRESSAVG: 43651000 -41.9786 26.652 40.4217 23.178 22.2074 -38.1845 39.8353 -38.6627 -0.361325 TIMING: 43651000 CPU: 23142.4, 0.00836214/step Wall: 23142.4, 0.00836214/step, 14.7476 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43651000 1864.5501 10338.4983 6918.3236 89.6009 -67951.2346 -498.2848 0.0000 0.0000 21870.8584 -27367.6880 309.0681 -49238.5465 -27202.0411 309.8380 -46.9075 -44.6206 310106.8612 -7.1760 -6.7108 PRESSURE: 43651500 -346.637 140.11 -187.623 140.11 206.135 -88.7378 -187.623 -88.7378 -161.306 GPRESSURE: 43651500 -301.289 -36.5028 -149.518 43.8475 246.734 0.239761 -187.387 -232.826 -249.837 PRESSAVG: 43651500 -29.6945 -11.9211 13.0166 -11.9211 -29.0422 -72.4366 13.0166 -72.4366 -6.62349 GPRESSAVG: 43651500 -30.2313 -12.3506 14.024 -12.1848 -30.1842 -74.2124 13.9495 -72.6448 -4.75831 TIMING: 43651500 CPU: 23146.6, 0.00834546/step Wall: 23146.6, 0.00834546/step, 14.717 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43651500 1845.1886 10444.0825 6882.8772 84.7222 -67964.7925 -514.2776 0.0000 0.0000 21971.3839 -27250.8157 310.4887 -49222.1996 -27082.5371 309.9724 -100.6026 -101.4643 311849.3579 -21.7867 -21.7246 LDB: ============= START OF LOAD BALANCING ============== 23148.8 LDB: ============== END OF LOAD BALANCING =============== 23148.8 LDB: =============== DONE WITH MIGRATION ================ 23148.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23149.1 LDB: Largest compute 2936 load 0.038211 is 12.9% of average load 0.296396 LDB: Average compute 0.010176 is 3.4% of average load 0.296396 LDB: TIME 23149.1 LOAD: AVG 0.296396 MAX 0.317089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23149.2 LOAD: AVG 0.296396 MAX 0.317089 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23149.2 LOAD: AVG 0.296396 MAX 0.312364 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23149.2 LDB: =============== DONE WITH MIGRATION ================ 23149.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43652000 -163.851 -234.064 5.20734 -234.064 372.375 -139.641 5.20734 -139.641 459.29 GPRESSURE: 43652000 3.99459 -101.546 -129.434 -106.66 334.468 -16.0157 -32.2278 -234.081 423.321 PRESSAVG: 43652000 -50.9538 -6.47944 -25.2949 -6.47944 0.644886 -27.7163 -25.2949 -27.7163 9.85063 GPRESSAVG: 43652000 -47.8612 -9.24184 -25.0139 -5.41507 0.892196 -26.5989 -26.3083 -29.0119 8.68227 TIMING: 43652000 CPU: 23150.8, 0.00837796/step Wall: 23150.8, 0.00837796/step, 14.7731 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43652000 1928.3000 10392.5931 6818.8249 90.8815 -67751.5500 -513.8651 0.0000 0.0000 22119.5514 -26915.2643 312.5825 -49034.8156 -26745.0970 310.4678 222.6044 253.9280 311204.7971 -13.4861 -12.7623 PRESSURE: 43652500 -547.941 58.5504 218.039 58.5504 131.526 496.75 218.039 496.75 405.708 GPRESSURE: 43652500 -355.496 -14.653 126.403 264.406 44.5238 372.589 96.5614 521.503 429.325 PRESSAVG: 43652500 -41.0596 0.835555 102.139 0.835555 68.258 51.2729 102.139 51.2729 4.35283 GPRESSAVG: 43652500 -39.7307 1.80992 100.782 1.31822 69.276 52.5001 102.579 51.6395 4.52855 TIMING: 43652500 CPU: 23155, 0.00840228/step Wall: 23155, 0.00840229/step, 14.8149 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43652500 1905.1901 10420.2525 6943.5307 87.5174 -67420.0579 -788.6355 0.0000 0.0000 21966.3825 -26885.8202 310.4180 -48852.2027 -26708.6625 312.3161 -3.5689 39.4511 310800.6056 10.5171 11.3580 PRESSURE: 43653000 -266.847 274.065 -192.015 274.065 363.683 6.67243 -192.015 6.67243 -464.87 GPRESSURE: 43653000 -279.206 341.256 -446.452 241.45 355.909 -51.5533 -253.893 -63.122 -424.881 PRESSAVG: 43653000 16.1299 -23.1411 23.9836 -23.1411 -4.61148 41.2162 23.9836 41.2162 6.62068 GPRESSAVG: 43653000 15.9349 -23.2209 22.641 -21.6114 -3.28521 39.3448 25.2423 42.2959 5.93903 TIMING: 43653000 CPU: 23159.2, 0.00843204/step Wall: 23159.2, 0.00843203/step, 14.8661 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43653000 1878.2931 10435.6266 6856.3167 79.2851 -67625.9642 -711.4932 0.0000 0.0000 21980.2520 -27107.6839 310.6140 -49087.9360 -26938.6597 311.1512 -122.6777 -116.0591 310592.0499 6.0464 6.1963 LDB: ============= START OF LOAD BALANCING ============== 23162.3 LDB: ============== END OF LOAD BALANCING =============== 23162.3 LDB: =============== DONE WITH MIGRATION ================ 23162.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23162.6 LDB: Largest compute 137 load 0.038315 is 12.9% of average load 0.297071 LDB: Average compute 0.010211 is 3.4% of average load 0.297071 LDB: TIME 23162.6 LOAD: AVG 0.297071 MAX 0.320095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23162.6 LOAD: AVG 0.297071 MAX 0.320095 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23162.6 LOAD: AVG 0.297071 MAX 0.312981 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23162.6 LDB: =============== DONE WITH MIGRATION ================ 23162.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43653500 -78.5898 -549.972 -37.5696 -549.972 -356.309 381.841 -37.5696 381.841 -105.692 GPRESSURE: 43653500 -143.553 -404.488 -40.099 -270.505 -238.682 113.935 -60.5799 265.363 -45.8938 PRESSAVG: 43653500 67.1361 -8.13998 -8.47346 -8.13998 -24.3818 -4.26357 -8.47346 -4.26357 -6.38646 GPRESSAVG: 43653500 67.7329 -10.5992 -8.45112 -5.35204 -24.7796 -3.24138 -10.8589 -3.96767 -6.27877 TIMING: 43653500 CPU: 23163.4, 0.00840121/step Wall: 23163.4, 0.00840121/step, 14.8106 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43653500 1860.0677 10277.2910 6878.4210 76.5762 -67642.0441 -677.3764 0.0000 0.0000 21863.0086 -27364.0560 308.9572 -49227.0646 -27194.2575 311.3101 -180.1970 -142.7098 310297.0677 12.1226 12.2249 PRESSURE: 43654000 569.449 -142.11 325.545 -142.11 6.42032 -23.6901 325.545 -23.6901 133.502 GPRESSURE: 43654000 590.824 -64.5765 382.523 -77.3206 43.9057 -69.1938 354.825 17.1172 153.157 PRESSAVG: 43654000 -4.50334 19.3012 25.3601 19.3012 -25.0065 2.65203 25.3601 2.65203 11.2158 GPRESSAVG: 43654000 -3.59154 20.757 23.396 18.9519 -26.0564 3.16185 27.7448 1.55415 11.954 TIMING: 43654000 CPU: 23167.6, 0.00845574/step Wall: 23167.6, 0.00845574/step, 14.9056 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43654000 1839.3875 10304.2142 6889.1553 86.4956 -67875.4795 -628.1714 0.0000 0.0000 21789.2488 -27595.1496 307.9149 -49384.3984 -27423.6803 309.3351 236.4569 262.6292 311554.1922 -6.0980 -5.8980 PRESSURE: 43654500 449.967 86.4175 -409.659 86.4175 228.927 -57.8257 -409.659 -57.8257 138.319 GPRESSURE: 43654500 304.021 -89.4354 -402.999 89.8587 311.041 112.923 -95.4341 -15.9357 250.321 PRESSAVG: 43654500 23.5018 58.7423 25.2451 58.7423 -49.1042 29.8228 25.2451 29.8228 6.4139 GPRESSAVG: 43654500 22.2922 58.6159 28.0421 58.0401 -48.1974 29.7095 25.2108 29.7783 8.00385 TIMING: 43654500 CPU: 23171.8, 0.00839633/step Wall: 23171.8, 0.00839633/step, 14.7997 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43654500 1863.3561 10397.4132 6816.6208 80.9731 -67636.8245 -758.6890 0.0000 0.0000 22103.7617 -27133.3886 312.3594 -49237.1504 -26965.6272 310.2345 272.4040 288.4610 310582.1680 -6.3961 -5.9671 LDB: ============= START OF LOAD BALANCING ============== 23175.8 LDB: ============== END OF LOAD BALANCING =============== 23175.8 LDB: =============== DONE WITH MIGRATION ================ 23175.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23176.1 LDB: Largest compute 3189 load 0.040550 is 13.6% of average load 0.297936 LDB: Average compute 0.010242 is 3.4% of average load 0.297936 LDB: TIME 23176.1 LOAD: AVG 0.297936 MAX 0.329133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23176.1 LOAD: AVG 0.297936 MAX 0.329133 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23176.1 LOAD: AVG 0.297936 MAX 0.314265 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23176.1 LDB: =============== DONE WITH MIGRATION ================ 23176.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43655000 WRITING COORDINATES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43655000 -161.234 -103.247 -200.586 -103.247 584.848 246.462 -200.586 246.462 -645.982 GPRESSURE: 43655000 -76.5452 -1.64098 -76.0798 10.6216 524.073 176.362 -327.749 316.668 -559.364 PRESSAVG: 43655000 -18.544 -36.5604 12.2489 -36.5604 42.3806 6.52999 12.2489 6.52999 9.80363 GPRESSAVG: 43655000 -18.8407 -36.5783 13.158 -35.2602 43.1665 7.70083 11.0644 7.75187 10.6312 TIMING: 43655000 CPU: 23176.1, 0.0085232/step Wall: 23176.1, 0.0085232/step, 15.0221 hours remaining, 3845.140625 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: 43655000 1850.1255 10324.4801 6869.4799 80.9795 -67577.0677 -685.8417 0.0000 0.0000 21911.8152 -27226.0292 309.6469 -49137.8444 -27054.0195 310.7557 -74.1227 -37.2786 310321.1770 11.2134 11.6524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43655000 PRESSURE: 43655500 -19.011 61.2911 209.886 61.2911 -336.903 91.9358 209.886 91.9358 -288.393 GPRESSURE: 43655500 -240.501 225.769 206.443 -0.128677 -242.595 72.7219 354.691 -131.806 -192.872 PRESSAVG: 43655500 22.3922 8.69321 118.68 8.69321 43.3492 -19.939 118.68 -19.939 1.68984 GPRESSAVG: 43655500 22.0996 7.32213 119.485 8.02808 44.1571 -18.6935 119.737 -20.791 0.388654 TIMING: 43655500 CPU: 23180.3, 0.00844498/step Wall: 23180.3, 0.00844498/step, 14.8831 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43655500 1800.0448 10245.6798 6861.0114 75.1647 -67811.3786 -738.2614 0.0000 0.0000 22150.4859 -27417.2535 313.0197 -49567.7393 -27249.5513 310.4825 -214.7689 -225.3229 309509.0361 22.4771 22.2151 PRESSURE: 43656000 -904.488 -41.6759 177.647 -41.6759 -172.031 3.95996 177.647 3.95996 -406.937 GPRESSURE: 43656000 -687.135 52.2098 230.628 -111.219 -225.244 29.9359 314.757 22.6466 -452.54 PRESSAVG: 43656000 -0.333866 33.789 6.8645 33.789 48.9137 22.8369 6.8645 22.8369 15.5179 GPRESSAVG: 43656000 -1.12961 31.5772 6.64498 32.8045 49.1679 23.2013 5.59978 24.757 14.9716 TIMING: 43656000 CPU: 23184.5, 0.00839201/step Wall: 23184.5, 0.00839201/step, 14.7886 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43656000 1878.2357 10410.0030 6910.6562 86.9438 -67827.8439 -661.8285 0.0000 0.0000 21970.6620 -27233.1716 310.4785 -49203.8336 -27064.8369 309.9219 -494.4853 -454.9729 310589.7074 21.3659 21.0033 LDB: ============= START OF LOAD BALANCING ============== 23189.2 LDB: ============== END OF LOAD BALANCING =============== 23189.2 LDB: =============== DONE WITH MIGRATION ================ 23189.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23189.6 LDB: Largest compute 952 load 0.039825 is 13.4% of average load 0.297226 LDB: Average compute 0.010222 is 3.4% of average load 0.297226 LDB: TIME 23189.6 LOAD: AVG 0.297226 MAX 0.327737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23189.6 LOAD: AVG 0.297226 MAX 0.327737 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23189.6 LOAD: AVG 0.297226 MAX 0.313413 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23189.6 LDB: =============== DONE WITH MIGRATION ================ 23189.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43656500 -137.233 268.552 -36.5424 268.552 115.581 231.241 -36.5424 231.241 233.071 GPRESSURE: 43656500 -1.47279 122.45 193.603 406.584 188.415 253.793 -99.3168 261.569 77.617 PRESSAVG: 43656500 -16.472 31.3357 -12.9048 31.3357 12.8698 -22.112 -12.9048 -22.112 -2.7239 GPRESSAVG: 43656500 -13.5098 33.1504 -11.2246 32.9495 12.8478 -21.068 -14.0742 -25.0523 -4.13171 TIMING: 43656500 CPU: 23188.7, 0.00841637/step Wall: 23188.7, 0.00841637/step, 14.8303 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43656500 1879.5634 10399.3909 6862.1581 91.5195 -67727.4134 -682.2743 0.0000 0.0000 21925.1304 -27251.9254 309.8351 -49177.0558 -27086.2579 310.3337 70.4729 88.1863 310754.2979 -2.1087 -1.5979 PRESSURE: 43657000 498.088 -91.3484 -21.4205 -91.3484 -168.195 241.845 -21.4205 241.845 141.448 GPRESSURE: 43657000 365.126 -219.506 -93.6889 184.55 -153.186 145.077 261.911 274.374 246.381 PRESSAVG: 43657000 0.844528 -4.0835 -14.1622 -4.0835 25.877 49.3956 -14.1622 49.3956 -2.97357 GPRESSAVG: 43657000 1.2929 -6.90643 -16.162 -4.67615 25.8883 49.4061 -12.664 49.9603 -5.58408 TIMING: 43657000 CPU: 23192.9, 0.00837048/step Wall: 23192.9, 0.00837048/step, 14.7483 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43657000 1878.2761 10357.0235 6867.3759 74.5735 -68086.1315 -472.0717 0.0000 0.0000 21819.4580 -27561.4962 308.3418 -49380.9542 -27385.7657 310.0726 157.1138 152.7738 310727.2164 7.9160 7.1990 PRESSURE: 43657500 509.77 328.04 -463.109 328.04 119.357 -337.921 -463.109 -337.921 287.22 GPRESSURE: 43657500 508.946 183.204 -325.535 407.106 81.4252 -356.979 -430.821 -187.124 407.693 PRESSAVG: 43657500 37.6123 -18.6535 8.09242 -18.6535 6.9418 64.3204 8.09242 64.3204 4.44281 GPRESSAVG: 43657500 38.2326 -16.9078 7.66365 -19.573 6.0153 64.4666 6.97578 64.94 2.72 TIMING: 43657500 CPU: 23197.1, 0.00836007/step Wall: 23197.1, 0.00836007/step, 14.7288 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43657500 1865.8903 10209.2755 6842.9210 84.0416 -67959.0928 -628.9787 0.0000 0.0000 21917.0973 -27668.8457 309.7216 -49585.9430 -27491.8674 308.3397 305.4490 332.6879 309680.1746 16.3323 15.6560 LDB: ============= START OF LOAD BALANCING ============== 23202.7 LDB: ============== END OF LOAD BALANCING =============== 23202.7 LDB: =============== DONE WITH MIGRATION ================ 23202.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23203 LDB: Largest compute 952 load 0.041685 is 14.0% of average load 0.297801 LDB: Average compute 0.010243 is 3.4% of average load 0.297801 LDB: TIME 23203 LOAD: AVG 0.297801 MAX 0.32714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23203 LOAD: AVG 0.297801 MAX 0.32714 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23203 LOAD: AVG 0.297801 MAX 0.314078 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23203 LDB: =============== DONE WITH MIGRATION ================ 23203 Info: useSync: 1 useProxySync: 0 PRESSURE: 43658000 -154.176 9.46136 220.117 9.46136 66.713 275.897 220.117 275.897 -486.507 GPRESSURE: 43658000 -229.602 64.315 285.384 -67.3407 157.152 347.036 111.107 81.2218 -462.935 PRESSAVG: 43658000 42.2522 -10.2668 -11.7456 -10.2668 -29.3315 4.70728 -11.7456 4.70728 0.336396 GPRESSAVG: 43658000 42.7839 -8.18144 -10.0741 -10.1098 -27.4109 4.59898 -12.6541 3.08822 0.916684 TIMING: 43658000 CPU: 23201.3, 0.00841528/step Wall: 23201.3, 0.00841528/step, 14.8249 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43658000 1807.5742 10298.4146 6834.5429 67.7461 -67724.5055 -746.4773 0.0000 0.0000 21854.7227 -27607.9824 308.8401 -49462.7050 -27443.5928 308.8015 -191.3234 -178.4613 311160.2983 4.4190 5.4299 PRESSURE: 43658500 442.9 -35.8361 87.4178 -35.8361 424.186 -324.908 87.4178 -324.908 -88.308 GPRESSURE: 43658500 508.49 -1.07383 304.139 211.932 416.069 -444.304 -149.932 -260.673 -35.154 PRESSAVG: 43658500 37.6869 34.7361 23.0783 34.7361 11.5513 -61.0101 23.0783 -61.0101 4.82185 GPRESSAVG: 43658500 35.2422 34.116 24.36 34.6732 10.1127 -62.0149 24.0629 -60.6959 7.89563 TIMING: 43658500 CPU: 23205.5, 0.00839581/step Wall: 23205.5, 0.00839581/step, 14.7894 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43658500 1885.3331 10385.0293 6791.2115 80.4061 -68009.1306 -398.8313 0.0000 0.0000 21671.9782 -27594.0037 306.2577 -49265.9819 -27433.2716 308.8227 259.5925 296.4684 310508.2228 18.0200 17.7502 PRESSURE: 43659000 -372.99 258.161 -192.249 258.161 260.566 317.291 -192.249 317.291 501.334 GPRESSURE: 43659000 -179.782 249.447 -72.2606 179.632 120.597 253.421 -215.308 171.221 518.405 PRESSAVG: 43659000 -12.6882 -30.9736 -33.6879 -30.9736 6.58259 -29.6046 -33.6879 -29.6046 26.077 GPRESSAVG: 43659000 -13.3192 -31.0696 -34.1859 -31.8889 7.39002 -31.5172 -34.6164 -26.17 25.7854 TIMING: 43659000 CPU: 23209.7, 0.00845816/step Wall: 23209.7, 0.00845816/step, 14.8981 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43659000 1850.5358 10281.3435 6841.3908 101.0906 -68002.1707 -414.3387 0.0000 0.0000 21783.1746 -27558.9741 307.8290 -49342.1487 -27391.1831 308.2567 129.6365 153.0735 311420.6569 6.6571 6.6187 PRESSURE: 43659500 -167.86 -76.5413 150.934 -76.5413 -27.9468 4.58862 150.934 4.58862 125.714 GPRESSURE: 43659500 -91.6899 -56.3134 140.588 64.415 6.0944 -77.9965 171.616 -166.235 51.5752 PRESSAVG: 43659500 9.92041 4.82814 61.9688 4.82814 -43.7102 -53.8214 61.9688 -53.8214 1.95179 GPRESSAVG: 43659500 12.4204 5.25217 60.8022 5.60132 -42.5281 -54.075 63.5385 -52.2094 0.850313 TIMING: 43659500 CPU: 23213.9, 0.00839774/step Wall: 23213.9, 0.00839774/step, 14.7905 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43659500 1825.3667 10544.0642 6866.5267 95.6790 -67816.6015 -775.2142 0.0000 0.0000 21842.3373 -27417.8420 308.6651 -49260.1792 -27251.9600 309.1277 -23.3643 -11.3401 310683.6873 -10.6127 -9.7524 LDB: ============= START OF LOAD BALANCING ============== 23216.1 LDB: ============== END OF LOAD BALANCING =============== 23216.1 LDB: =============== DONE WITH MIGRATION ================ 23216.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23216.5 LDB: Largest compute 952 load 0.043689 is 14.7% of average load 0.297447 LDB: Average compute 0.010223 is 3.4% of average load 0.297447 LDB: TIME 23216.5 LOAD: AVG 0.297447 MAX 0.318684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23216.5 LOAD: AVG 0.297447 MAX 0.318684 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23216.5 LOAD: AVG 0.297447 MAX 0.313752 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23216.5 LDB: =============== DONE WITH MIGRATION ================ 23216.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43660000 WRITING COORDINATES TO RESTART FILE AT STEP 43660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43660000 850.991 185.066 -103.785 185.066 -235.121 75.5557 -103.785 75.5557 613.168 GPRESSURE: 43660000 770.468 218.361 -47.6994 101.836 -235.494 80.017 -278.316 115.928 693.799 PRESSAVG: 43660000 -23.2875 24.4084 -9.20824 24.4084 -18.4176 41.6673 -9.20824 41.6673 5.25246 GPRESSAVG: 43660000 -25.5099 25.157 -8.9894 22.1377 -20.8213 41.7314 -8.66236 40.0238 5.85084 TIMING: 43660000 CPU: 23218.2, 0.00855615/step Wall: 23218.2, 0.00855614/step, 15.0683 hours remaining, 3845.140625 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: 43660000 1820.7702 10328.4918 6849.7643 83.4343 -67922.6208 -571.0795 0.0000 0.0000 21946.4856 -27464.7541 310.1369 -49411.2397 -27293.4111 308.8207 409.6793 409.5911 309504.9730 -12.1509 -13.4935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43660000 PRESSURE: 43660500 59.1469 70.249 248.578 70.249 -85.4629 341.31 248.578 341.31 410.61 GPRESSURE: 43660500 91.7026 161.911 313.231 184.745 -140.58 312.843 54.6922 365.147 458.177 PRESSAVG: 43660500 -2.12994 14.2175 7.08364 14.2175 1.75825 -17.6318 7.08364 -17.6318 -15.6618 GPRESSAVG: 43660500 -0.6831 14.4044 4.19624 16.2613 2.95104 -20.3501 7.46884 -17.4643 -15.969 TIMING: 43660500 CPU: 23222.4, 0.00845214/step Wall: 23222.4, 0.00845215/step, 14.884 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43660500 1846.5428 10372.3986 6842.2731 75.3741 -67654.9723 -629.5983 0.0000 0.0000 21995.5959 -27152.3859 310.8309 -49147.9818 -26981.5526 309.5398 128.0981 136.4332 311028.0591 -5.3445 -4.5670 PRESSURE: 43661000 -11.3911 -4.62073 724.026 -4.62073 -149.438 220.738 724.026 220.738 202.836 GPRESSURE: 43661000 257.589 7.30558 779.777 153.18 -220.166 -35.4681 644.129 -50.3109 90.1214 PRESSAVG: 43661000 -30.0586 -25.6049 9.17786 -25.6049 56.2397 -61.0185 9.17786 -61.0185 24.4181 GPRESSAVG: 43661000 -30.1995 -28.7473 8.46408 -24.48 55.7861 -60.4208 10.6424 -63.3972 25.8707 TIMING: 43661000 CPU: 23226.6, 0.00842787/step Wall: 23226.6, 0.00842787/step, 14.8401 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43661000 1844.2588 10284.8336 6822.2757 74.2769 -67789.8688 -474.6922 0.0000 0.0000 22068.9951 -27169.9210 311.8681 -49238.9161 -26989.0653 311.6122 14.0024 42.5149 310954.2440 16.8664 17.1524 LDB: ============= START OF LOAD BALANCING ============== 23229.7 LDB: ============== END OF LOAD BALANCING =============== 23229.7 LDB: =============== DONE WITH MIGRATION ================ 23229.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23230 LDB: Largest compute 137 load 0.039601 is 13.3% of average load 0.297167 LDB: Average compute 0.010206 is 3.4% of average load 0.297167 LDB: TIME 23230 LOAD: AVG 0.297167 MAX 0.31747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23230 LOAD: AVG 0.297167 MAX 0.31747 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23230 LOAD: AVG 0.297167 MAX 0.313062 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23230 LDB: =============== DONE WITH MIGRATION ================ 23230 Info: useSync: 1 useProxySync: 0 PRESSURE: 43661500 206.651 -163.279 -399.676 -163.279 86.2425 -88.9674 -399.676 -88.9674 -416.589 GPRESSURE: 43661500 266.362 -5.48255 -383.554 -135.044 127.93 -79.3781 -395.043 -150.726 -535.968 PRESSAVG: 43661500 40.5395 -29.7709 45.4961 -29.7709 -3.85682 1.47284 45.4961 1.47284 -2.30146 GPRESSAVG: 43661500 40.8906 -27.9652 44.4402 -30.1961 -2.81282 1.05727 48.0509 2.19592 -0.705745 TIMING: 43661500 CPU: 23230.8, 0.00837975/step Wall: 23230.8, 0.00837975/step, 14.7542 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43661500 1866.8185 10363.3574 6855.1255 98.4603 -67821.7418 -683.8737 0.0000 0.0000 22106.2433 -27215.6106 312.3945 -49321.8539 -27042.4383 310.7508 -41.2316 -47.2251 311180.1470 11.4604 12.4574 PRESSURE: 43662000 -449.268 46.2216 282.255 46.2216 -52.1452 -271.234 282.255 -271.234 -99.0543 GPRESSURE: 43662000 -216.75 -23.4392 146.996 -48.0563 -156.105 -259.389 464.928 -165.46 -130.613 PRESSAVG: 43662000 -21.1988 44.0028 -4.37508 44.0028 59.7006 58.1102 -4.37508 58.1102 -36.439 GPRESSAVG: 43662000 -19.4172 44.0766 -5.60972 45.5556 60.6878 59.1916 -3.83664 57.2119 -37.3079 TIMING: 43662000 CPU: 23235, 0.00833274/step Wall: 23235, 0.00833274/step, 14.6702 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43662000 1835.1682 10282.4006 6851.5643 87.3795 -68000.7744 -585.9234 0.0000 0.0000 22041.4849 -27488.7004 311.4794 -49530.1853 -27308.0343 310.7522 -200.1560 -167.8227 311261.2525 0.6876 1.3209 PRESSURE: 43662500 147.155 154.527 -290.995 154.527 -455.569 118.843 -290.995 118.843 -756.964 GPRESSURE: 43662500 244.414 9.06954 -263.995 162.308 -542.502 125.428 -345.034 238.454 -681.856 PRESSAVG: 43662500 42.8006 -7.06742 -12.8518 -7.06742 -9.71273 34.8688 -12.8518 34.8688 3.00175 GPRESSAVG: 43662500 43.0919 -9.20165 -10.2665 -8.4582 -11.6018 37.7462 -14.7798 36.0494 2.78695 TIMING: 43662500 CPU: 23239.1, 0.00834081/step Wall: 23239.1, 0.00834081/step, 14.6833 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43662500 1895.1368 10335.9293 6828.2010 91.1579 -67646.9895 -657.9466 0.0000 0.0000 22056.3194 -27098.1917 311.6890 -49154.5111 -26928.5417 310.0250 -355.1261 -326.6482 310628.1534 12.0299 11.4257 LDB: ============= START OF LOAD BALANCING ============== 23243 LDB: ============== END OF LOAD BALANCING =============== 23243.1 LDB: =============== DONE WITH MIGRATION ================ 23243.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23243.4 LDB: Largest compute 952 load 0.040710 is 13.7% of average load 0.296909 LDB: Average compute 0.010216 is 3.4% of average load 0.296909 LDB: TIME 23243.4 LOAD: AVG 0.296909 MAX 0.320181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23243.4 LOAD: AVG 0.296909 MAX 0.320181 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23243.4 LOAD: AVG 0.296909 MAX 0.312787 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23243.4 LDB: =============== DONE WITH MIGRATION ================ 23243.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43663000 -467.893 -32.1694 231.746 -32.1694 -318.458 -40.6358 231.746 -40.6358 264.071 GPRESSURE: 43663000 -436.612 -48.7626 347.158 23.1275 -483.302 -4.9674 -85.3705 197.102 376.52 PRESSAVG: 43663000 -4.00679 -95.2169 32.4679 -95.2169 -6.99041 -34.5911 32.4679 -34.5911 29.4431 GPRESSAVG: 43663000 -5.29453 -94.6639 32.4019 -96.3608 -6.58318 -34.5229 31.5224 -33.6054 29.9472 TIMING: 43663000 CPU: 23243.4, 0.0084097/step Wall: 23243.4, 0.0084097/step, 14.8034 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43663000 1889.5315 10287.5461 6857.0231 100.0757 -67468.0329 -806.0366 0.0000 0.0000 21915.0721 -27224.8210 309.6929 -49139.8931 -27050.9250 310.9066 -174.0931 -181.1312 311291.8122 6.1486 6.0232 PRESSURE: 43663500 -68.7992 143.034 36.2733 143.034 -88.082 214.569 36.2733 214.569 49.2574 GPRESSURE: 43663500 15.0113 230.182 -14.3046 -7.53579 14.3895 301.344 -16.8665 -71.3277 -59.2903 PRESSAVG: 43663500 -13.1578 22.2511 -41.8292 22.2511 18.1793 11.5357 -41.8292 11.5357 -15.3118 GPRESSAVG: 43663500 -12.9215 23.7353 -41.944 20.6175 18.5483 11.4166 -41.3969 10.8835 -15.4674 TIMING: 43663500 CPU: 23247.6, 0.00849477/step Wall: 23247.6, 0.00849477/step, 14.952 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43663500 1926.7120 10258.8946 6863.4015 71.4398 -68136.5887 -433.5176 0.0000 0.0000 22017.3011 -27432.3573 311.1376 -49449.6584 -27260.8605 308.8677 -35.8746 -9.9632 309200.0368 -3.4301 -3.2802 PRESSURE: 43664000 -5.49841 114.073 -357.267 114.073 -284.213 -432.122 -357.267 -432.122 -76.0984 GPRESSURE: 43664000 26.6627 30.4129 -387.577 38.5354 -329.779 -499.896 -178.428 -269.161 6.99927 PRESSAVG: 43664000 8.5651 10.7445 -48.4891 10.7445 -58.499 -79.4862 -48.4891 -79.4862 35.909 GPRESSAVG: 43664000 9.48917 11.2931 -46.9554 10.0081 -61.3122 -79.5721 -48.0059 -76.28 36.3832 TIMING: 43664000 CPU: 23251.9, 0.00854275/step Wall: 23251.9, 0.00854275/step, 15.0352 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43664000 1912.8869 10271.6351 6868.9137 89.2349 -67814.5140 -756.8051 0.0000 0.0000 21985.7484 -27442.9002 310.6917 -49428.6486 -27263.0839 309.6065 -121.9364 -98.7058 310645.5920 -4.6750 -5.1466 LDB: ============= START OF LOAD BALANCING ============== 23256.7 LDB: ============== END OF LOAD BALANCING =============== 23256.7 LDB: =============== DONE WITH MIGRATION ================ 23256.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23257 LDB: Largest compute 952 load 0.041297 is 13.9% of average load 0.296570 LDB: Average compute 0.010196 is 3.4% of average load 0.296570 LDB: TIME 23257 LOAD: AVG 0.29657 MAX 0.322967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23257 LOAD: AVG 0.29657 MAX 0.322967 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23257 LOAD: AVG 0.29657 MAX 0.312475 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23257 LDB: =============== DONE WITH MIGRATION ================ 23257 Info: useSync: 1 useProxySync: 0 PRESSURE: 43664500 157.537 -19.0932 63.3218 -19.0932 75.0975 218.833 63.3218 218.833 -99.2576 GPRESSURE: 43664500 120.009 106.965 149.422 -41.3662 175.805 178.732 55.6551 88.1302 -82.2555 PRESSAVG: 43664500 -20.0659 5.88879 -16.3392 5.88879 27.6629 -14.5225 -16.3392 -14.5225 11.1011 GPRESSAVG: 43664500 -21.3711 6.42614 -15.5633 6.08568 29.9483 -13.7069 -15.0338 -14.0268 11.1632 TIMING: 43664500 CPU: 23256.1, 0.00852772/step Wall: 23256.1, 0.00852772/step, 15.0076 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43664500 1916.6584 10365.6941 6825.2450 84.5455 -67617.3239 -611.1608 0.0000 0.0000 22111.0881 -26925.2536 312.4630 -49036.3417 -26749.3299 311.1110 44.4588 71.1860 311583.3555 6.2327 6.5801 WRITING COORDINATES TO DCD FILE AT STEP 43665000 WRITING COORDINATES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43665000 -18.2544 253.274 -81.7312 253.274 547.883 -248.558 -81.7312 -248.558 422.894 GPRESSURE: 43665000 111.763 252.831 -21.923 33.8257 582.395 -207.228 -185.211 -188.323 373.738 PRESSAVG: 43665000 16.9503 62.6482 -25.0673 62.6482 12.5481 -2.44217 -25.0673 -2.44217 -1.84311 GPRESSAVG: 43665000 17.6741 62.4078 -24.8593 63.9601 12.6565 -0.893177 -25.19 -2.62776 -0.92429 TIMING: 43665000 CPU: 23260.3, 0.0084138/step Wall: 23260.3, 0.0084138/step, 14.806 hours remaining, 3845.140625 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: 43665000 1957.4510 10339.1737 6861.8844 92.6586 -68069.2692 -363.5984 0.0000 0.0000 22096.1654 -27085.5346 312.2521 -49181.7000 -26905.2715 311.2120 317.5075 355.9652 310786.9483 9.2184 9.8021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43665000 PRESSURE: 43665500 520.503 -335.548 -300.721 -335.548 84.1676 391.387 -300.721 391.387 -105.495 GPRESSURE: 43665500 467.178 -193.204 -363.337 -295.881 102.727 402.579 -292.906 272.522 28.1888 PRESSAVG: 43665500 81.4433 -33.2099 -26.3347 -33.2099 -39.3196 -19.8065 -26.3347 -19.8065 23.1193 GPRESSAVG: 43665500 82.6197 -33.7632 -27.3614 -34.5858 -39.7205 -20.2365 -23.7376 -21.0327 23.5188 TIMING: 43665500 CPU: 23264.6, 0.0084221/step Wall: 23264.6, 0.0084221/step, 14.8194 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43665500 1917.5022 10438.2094 6884.1957 80.9367 -67894.2753 -458.6302 0.0000 0.0000 22180.2994 -26851.7621 313.4410 -49032.0616 -26677.4525 312.7989 166.3918 199.3644 311050.3186 21.7476 22.1394 LDB: ============= START OF LOAD BALANCING ============== 23270.1 LDB: ============== END OF LOAD BALANCING =============== 23270.1 LDB: =============== DONE WITH MIGRATION ================ 23270.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23270.5 LDB: Largest compute 952 load 0.038596 is 13.0% of average load 0.296678 LDB: Average compute 0.010214 is 3.4% of average load 0.296678 LDB: TIME 23270.5 LOAD: AVG 0.296678 MAX 0.322678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23270.5 LOAD: AVG 0.296678 MAX 0.322678 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23270.5 LOAD: AVG 0.296678 MAX 0.312872 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23270.5 LDB: =============== DONE WITH MIGRATION ================ 23270.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43666000 -220.098 143.823 -153.539 143.823 -622.271 -109.602 -153.539 -109.602 153.487 GPRESSURE: 43666000 -258.404 -85.021 20.2581 190.223 -491.265 -32.4094 -49.3148 -240.02 71.1329 PRESSAVG: 43666000 86.1858 -36.0115 -35.8495 -36.0115 -59.9193 -34.6295 -35.8495 -34.6295 -17.4957 GPRESSAVG: 43666000 85.4805 -37.9774 -35.3114 -35.4693 -59.1699 -33.4578 -34.4355 -36.3797 -17.8948 TIMING: 43666000 CPU: 23268.7, 0.00837877/step Wall: 23268.7, 0.00837877/step, 14.742 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43666000 1886.5566 10425.1547 6883.0510 72.4667 -67837.9187 -591.0119 0.0000 0.0000 22151.8066 -27009.8951 313.0384 -49161.7016 -26842.8399 311.9362 -229.6275 -226.1789 311790.1024 2.9236 2.8053 PRESSURE: 43666500 550.498 -88.8451 -93.4194 -88.8451 184.042 -74.989 -93.4194 -74.989 729.421 GPRESSURE: 43666500 774.173 -77.1351 -98.7298 50.9149 136.469 29.4572 -37.9014 -44.61 573.011 PRESSAVG: 43666500 89.1821 -62.0682 -55.7281 -62.0682 -44.4314 -33.7614 -55.7281 -33.7614 -19.5413 GPRESSAVG: 43666500 89.3772 -59.7576 -55.2954 -62.0821 -43.0847 -35.2256 -57.1136 -31.8041 -18.1066 TIMING: 43666500 CPU: 23272.9, 0.00838439/step Wall: 23272.9, 0.00838439/step, 14.7507 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43666500 1853.8669 10299.6577 6876.3406 98.6099 -67942.4172 -475.8275 0.0000 0.0000 22092.4336 -27197.3360 312.1993 -49289.7696 -27018.5924 311.6230 487.9870 494.5510 309722.5510 8.4031 9.3953 PRESSURE: 43667000 416.085 252.656 16.7916 252.656 817.985 -420.127 16.7916 -420.127 344.713 GPRESSURE: 43667000 334.637 167.14 11.841 293.618 825.287 -474.881 150.278 -390.809 395.425 PRESSAVG: 43667000 -44.4206 26.4705 -52.9932 26.4705 -12.8982 -7.59989 -52.9932 -7.59989 7.38999 GPRESSAVG: 43667000 -45.0946 25.0615 -55.2883 26.8207 -11.5944 -9.06994 -52.7 -6.65723 8.08357 TIMING: 43667000 CPU: 23277.1, 0.00839569/step Wall: 23277.1, 0.00839569/step, 14.7694 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43667000 1893.7623 10385.9361 6876.8186 72.4355 -67435.7147 -651.6569 0.0000 0.0000 22072.5180 -26785.9011 311.9179 -48858.4191 -26607.7049 311.7918 526.2610 518.4498 310580.3522 -16.6429 -16.2018 PRESSURE: 43667500 -129.229 -382.048 -33.6006 -382.048 -230.722 -708.418 -33.6006 -708.418 172.718 GPRESSURE: 43667500 -62.9331 -192.571 154.015 -451.973 -202.496 -729.158 -135.542 -551.372 162.456 PRESSAVG: 43667500 99.6839 -33.6122 -45.889 -33.6122 -47.4151 -18.2968 -45.889 -18.2968 17.0874 GPRESSAVG: 43667500 99.6899 -31.9381 -47.7307 -36.3586 -48.7828 -18.8248 -46.0745 -20.1296 17.4189 TIMING: 43667500 CPU: 23281.3, 0.00838493/step Wall: 23281.3, 0.00838493/step, 14.7493 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43667500 1949.3566 10259.1850 6890.4868 77.2711 -67593.5806 -566.3117 0.0000 0.0000 22010.9721 -26972.6207 311.0482 -48983.5928 -26796.6962 312.6416 -62.4109 -34.3245 311121.7407 23.1187 22.7753 LDB: ============= START OF LOAD BALANCING ============== 23283.6 LDB: ============== END OF LOAD BALANCING =============== 23283.6 LDB: =============== DONE WITH MIGRATION ================ 23283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23283.9 LDB: Largest compute 137 load 0.041644 is 14.1% of average load 0.295784 LDB: Average compute 0.010198 is 3.4% of average load 0.295784 LDB: TIME 23283.9 LOAD: AVG 0.295784 MAX 0.321747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23283.9 LOAD: AVG 0.295784 MAX 0.321747 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23283.9 LOAD: AVG 0.295784 MAX 0.31151 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23283.9 LDB: =============== DONE WITH MIGRATION ================ 23283.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43668000 -907.003 91.9095 151.54 91.9095 -329.305 276.335 151.54 276.335 -260.259 GPRESSURE: 43668000 -911.207 94.2963 269.969 -42.645 -352.953 379.335 82.3352 59.2415 -165.123 PRESSAVG: 43668000 28.1231 -19.3132 18.3301 -19.3132 -31.1517 24.0223 18.3301 24.0223 -28.1504 GPRESSAVG: 43668000 27.0599 -19.4962 19.2194 -17.6858 -31.4342 23.9904 17.959 23.973 -27.218 TIMING: 43668000 CPU: 23285.5, 0.00836246/step Wall: 23285.5, 0.00836246/step, 14.7086 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43668000 1871.7480 10381.2757 6920.8659 85.5199 -67532.9424 -685.2491 0.0000 0.0000 21835.0437 -27123.7384 308.5620 -48958.7821 -26951.6766 311.0663 -498.8558 -476.4277 312271.0651 -10.3930 -10.5308 PRESSURE: 43668500 -124.487 -152.822 -323.164 -152.822 396.466 162.551 -323.164 162.551 413.625 GPRESSURE: 43668500 -98.0506 -325.445 -165.904 -87.0423 464.136 -3.47449 -368.166 230.014 311.92 PRESSAVG: 43668500 -4.29615 -104.282 -57.4981 -104.282 -44.5943 41.1877 -57.4981 41.1877 24.4419 GPRESSAVG: 43668500 -4.46012 -104.383 -58.9794 -105.47 -41.67 39.7236 -59.7443 40.124 22.9216 TIMING: 43668500 CPU: 23289.7, 0.00838953/step Wall: 23289.7, 0.00838953/step, 14.7551 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43668500 1847.9291 10325.7186 6845.3130 77.4669 -67696.8752 -563.1980 0.0000 0.0000 22010.9400 -27152.7056 311.0477 -49163.6456 -26974.2445 310.6211 228.5348 226.0020 310271.9234 -8.1495 -7.7362 PRESSURE: 43669000 60.446 214.987 -478.115 214.987 269.537 26.7885 -478.115 26.7885 60.7843 GPRESSURE: 43669000 268.981 107.27 -111.095 267.988 429.281 115.241 -428.809 117.652 -178.958 PRESSAVG: 43669000 -53.3214 -26.7394 -35.2964 -26.7394 10.2555 7.2361 -35.2964 7.2361 -19.9355 GPRESSAVG: 43669000 -54.641 -25.8232 -34.975 -29.323 9.31264 7.58148 -35.7668 7.55206 -19.607 TIMING: 43669000 CPU: 23293.9, 0.00843256/step Wall: 23293.9, 0.00843256/step, 14.8296 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43669000 1881.5710 10461.6942 6830.3160 91.8351 -67626.8446 -611.1578 0.0000 0.0000 22140.7892 -26831.7970 312.8827 -48972.5862 -26660.6611 311.9753 130.2557 173.1015 310648.2489 -21.0005 -21.6451 LDB: ============= START OF LOAD BALANCING ============== 23297 LDB: ============== END OF LOAD BALANCING =============== 23297 LDB: =============== DONE WITH MIGRATION ================ 23297 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23297.3 LDB: Largest compute 754 load 0.038543 is 13.0% of average load 0.296863 LDB: Average compute 0.010185 is 3.4% of average load 0.296863 LDB: TIME 23297.3 LOAD: AVG 0.296863 MAX 0.320274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23297.3 LOAD: AVG 0.296863 MAX 0.320274 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23297.3 LOAD: AVG 0.296863 MAX 0.312986 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23297.3 LDB: =============== DONE WITH MIGRATION ================ 23297.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43669500 -9.39763 83.755 42.3479 83.755 -312.219 179.108 42.3479 179.108 416.65 GPRESSURE: 43669500 43.5298 282.901 -36.9007 5.85823 -163.944 118.277 65.5764 161.832 275.581 PRESSAVG: 43669500 -7.81602 -75.8159 6.99662 -75.8159 -7.01111 -73.8576 6.99662 -73.8576 -13.8633 GPRESSAVG: 43669500 -8.59562 -77.304 6.35251 -75.9187 -6.18683 -73.8097 8.74251 -72.3468 -12.8513 TIMING: 43669500 CPU: 23298.1, 0.00842594/step Wall: 23298.1, 0.00842594/step, 14.8168 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43669500 1872.1086 10432.1421 6896.1893 90.8208 -68005.9070 -485.7528 0.0000 0.0000 22001.1817 -27199.2173 310.9098 -49200.3990 -27016.2443 311.3047 31.6778 51.7223 310984.0913 -9.5635 -9.2113 WRITING COORDINATES TO DCD FILE AT STEP 43670000 WRITING COORDINATES TO RESTART FILE AT STEP 43670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43670000 -809.205 -41.9546 117.592 -41.9546 -656.571 154.68 117.592 154.68 -388.783 GPRESSURE: 43670000 -799.581 -12.8943 71.1879 -149.895 -609.947 152.6 83.3414 128.431 -323.484 PRESSAVG: 43670000 -50.0065 -20.038 19.2821 -20.038 -47.5776 16.5608 19.2821 16.5608 -31.702 GPRESSAVG: 43670000 -50.9125 -21.3908 19.2171 -21.1513 -47.3046 15.8769 16.0951 17.4821 -30.474 TIMING: 43670000 CPU: 23302.4, 0.00845897/step Wall: 23302.4, 0.00845897/step, 14.8737 hours remaining, 3845.140625 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: 43670000 1875.9559 10409.6998 6908.9157 95.1939 -67464.6660 -807.9606 0.0000 0.0000 22088.9803 -26893.8810 312.1505 -48982.8613 -26721.3246 311.0946 -618.1866 -577.6705 312717.8518 -43.0954 -42.8971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43670000 PRESSURE: 43670500 274.075 92.9206 36.094 92.9206 623.932 -142.894 36.094 -142.894 262.454 GPRESSURE: 43670500 494.48 61.97 12.4847 128.619 574.649 -200.533 169.565 -130.921 152.441 PRESSAVG: 43670500 10.6565 -24.815 36.5681 -24.815 -29.5889 -7.79251 36.5681 -7.79251 6.41057 GPRESSAVG: 43670500 8.83876 -25.7574 37.2495 -25.0481 -29.3121 -6.26086 36.3891 -7.25055 6.96847 TIMING: 43670500 CPU: 23306.6, 0.00842662/step Wall: 23306.6, 0.00842662/step, 14.8156 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43670500 1842.4207 10505.9730 6936.8914 93.8306 -68081.3171 -334.2311 0.0000 0.0000 21911.6484 -27124.7842 309.6446 -49036.4325 -26963.5851 311.4594 386.8203 407.1899 310843.8268 -4.1739 -4.5016 LDB: ============= START OF LOAD BALANCING ============== 23310.5 LDB: ============== END OF LOAD BALANCING =============== 23310.5 LDB: =============== DONE WITH MIGRATION ================ 23310.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23310.8 LDB: Largest compute 952 load 0.038765 is 13.0% of average load 0.297139 LDB: Average compute 0.010200 is 3.4% of average load 0.297139 LDB: TIME 23310.8 LOAD: AVG 0.297139 MAX 0.328904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23310.8 LOAD: AVG 0.297139 MAX 0.328904 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23310.8 LOAD: AVG 0.297139 MAX 0.313277 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23310.8 LDB: =============== DONE WITH MIGRATION ================ 23310.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43671000 -180.865 166.572 162.583 166.572 44.8999 57.1301 162.583 57.1301 -90.4435 GPRESSURE: 43671000 -127.71 86.3545 265.409 224.971 14.7054 -14.1244 131.45 254.581 7.52893 PRESSAVG: 43671000 26.876 25.4165 13.4669 25.4165 -23.5066 -34.6659 13.4669 -34.6659 8.14145 GPRESSAVG: 43671000 28.6085 25.0908 15.7387 24.6634 -23.199 -36.7833 13.1707 -33.6278 6.73263 TIMING: 43671000 CPU: 23310.8, 0.00840295/step Wall: 23310.8, 0.00840295/step, 14.7728 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43671000 1871.5797 10355.0350 6825.6619 89.3415 -67794.4849 -532.6333 0.0000 0.0000 21865.6832 -27319.8168 308.9950 -49185.5001 -27142.0275 310.0430 -75.4694 -35.1585 310922.0328 3.8370 4.0474 PRESSURE: 43671500 148.379 -196.699 -640.052 -196.699 275.484 -135.604 -640.052 -135.604 221.51 GPRESSURE: 43671500 110.076 -179.413 -598.086 -231.318 299.761 -47.7864 -676.558 -73.7544 266.184 PRESSAVG: 43671500 57.3594 40.5382 27.0094 40.5382 -53.3581 -24.5866 27.0094 -24.5866 -0.38709 GPRESSAVG: 43671500 56.3943 40.3059 27.2449 39.5307 -53.6738 -20.7059 24.9048 -25.711 -0.444271 TIMING: 43671500 CPU: 23315, 0.00836144/step Wall: 23315, 0.00836144/step, 14.6987 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43671500 1866.0696 10425.1093 6875.0394 87.4979 -67952.8447 -565.8725 0.0000 0.0000 21894.5858 -27370.4151 309.4034 -49265.0010 -27193.9129 310.1219 215.1244 225.3402 310850.4299 1.2047 0.7588 PRESSURE: 43672000 -79.7656 -173.339 -214.77 -173.339 190.79 -501.155 -214.77 -501.155 107.882 GPRESSURE: 43672000 -6.80007 -234.757 -131.772 -54.2443 261.012 -339.868 153.801 -208.462 118.434 PRESSAVG: 43672000 -16.0473 16.4537 18.6782 16.4537 -4.28701 -28.6395 18.6782 -28.6395 -2.88636 GPRESSAVG: 43672000 -15.1427 14.211 18.2257 18.654 -4.64096 -29.7414 17.6554 -27.9743 -4.37837 TIMING: 43672000 CPU: 23319.1, 0.00834463/step Wall: 23319.1, 0.00834463/step, 14.668 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43672000 1851.3083 10275.5979 6867.1051 83.9351 -67494.2609 -783.3009 0.0000 0.0000 21809.2808 -27390.3346 308.1980 -49199.6154 -27215.7115 309.4373 72.9687 124.2153 311243.0014 -7.7402 -8.0540 LDB: ============= START OF LOAD BALANCING ============== 23323.9 LDB: ============== END OF LOAD BALANCING =============== 23323.9 LDB: =============== DONE WITH MIGRATION ================ 23323.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23324.2 LDB: Largest compute 1114 load 0.037070 is 12.5% of average load 0.295975 LDB: Average compute 0.010161 is 3.4% of average load 0.295975 LDB: TIME 23324.2 LOAD: AVG 0.295975 MAX 0.315822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23324.2 LOAD: AVG 0.295975 MAX 0.315822 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23324.2 LOAD: AVG 0.295975 MAX 0.312186 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23324.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23324.2 PRESSURE: 43672500 751.088 462.982 -535.713 462.982 316.122 -142.115 -535.713 -142.115 385.681 GPRESSURE: 43672500 733.719 223.765 -438.396 308.318 380.33 -212.087 -362.174 -90.5609 357.577 PRESSAVG: 43672500 38.6354 29.6624 62.5148 29.6624 -4.45576 -1.2504 62.5148 -1.2504 1.49791 GPRESSAVG: 43672500 38.0079 30.9275 65.2096 27.0468 -4.7873 -2.31571 62.6595 0.0964474 1.68524 TIMING: 43672500 CPU: 23323.3, 0.00842211/step Wall: 23323.3, 0.00842211/step, 14.803 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43672500 1871.9563 10181.6697 6880.0580 84.3265 -67456.2070 -777.9201 0.0000 0.0000 21980.1502 -27235.9663 310.6126 -49216.1165 -27069.6232 310.1197 484.2970 490.5421 310819.4602 11.8925 11.6353 PRESSURE: 43673000 -82.5173 41.9612 -55.193 41.9612 -172.533 33.9505 -55.193 33.9505 97.9843 GPRESSURE: 43673000 -39.3017 -50.1378 -143.167 118.713 -128.351 65.1273 160.796 -75.3644 58.467 PRESSAVG: 43673000 6.58473 -50.5012 -11.751 -50.5012 21.2877 -35.2547 -11.751 -35.2547 35.703 GPRESSAVG: 43673000 6.32388 -50.2596 -13.4499 -48.3307 20.7993 -35.9881 -13.0081 -34.754 35.1896 TIMING: 43673000 CPU: 23327.5, 0.00833816/step Wall: 23327.5, 0.00833816/step, 14.6543 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43673000 1853.4728 10268.1468 6873.8466 86.3142 -67754.3652 -559.9645 0.0000 0.0000 21909.5272 -27323.0221 309.6146 -49232.5493 -27140.8467 309.5593 -52.3553 -36.3951 311412.8554 21.1918 20.7709 PRESSURE: 43673500 -132.011 -4.00012 -67.3138 -4.00012 483.476 -127.046 -67.3138 -127.046 359.228 GPRESSURE: 43673500 0.809043 -26.754 109.595 29.2518 370.504 31.2405 -176.99 -137.327 342.54 PRESSAVG: 43673500 40.6696 -17.5012 19.1138 -17.5012 -23.518 -40.5349 19.1138 -40.5349 -12.1927 GPRESSAVG: 43673500 39.4911 -15.2591 18.0425 -16.1473 -21.5474 -40.7551 21.1045 -39.9645 -10.9261 TIMING: 43673500 CPU: 23331.7, 0.00839887/step Wall: 23331.7, 0.00839887/step, 14.7598 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43673500 1820.2347 10292.5713 6899.2177 82.0612 -67777.9142 -817.6835 0.0000 0.0000 21850.9079 -27650.6048 308.7862 -49501.5126 -27475.9450 309.5545 236.8975 237.9510 310419.1385 1.6529 2.3392 LDB: ============= START OF LOAD BALANCING ============== 23337.3 LDB: ============== END OF LOAD BALANCING =============== 23337.3 LDB: =============== DONE WITH MIGRATION ================ 23337.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23337.6 LDB: Largest compute 952 load 0.040784 is 13.8% of average load 0.296449 LDB: Average compute 0.010222 is 3.4% of average load 0.296449 LDB: TIME 23337.6 LOAD: AVG 0.296449 MAX 0.31488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23337.6 LOAD: AVG 0.296449 MAX 0.31488 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23337.6 LOAD: AVG 0.296449 MAX 0.311764 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23337.6 LDB: =============== DONE WITH MIGRATION ================ 23337.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43674000 -221.924 95.4557 -31.9987 95.4557 -472.381 -65.8734 -31.9987 -65.8734 -720.808 GPRESSURE: 43674000 -194.237 222.443 -191.643 -212.053 -402.189 -152.39 160.842 -135.372 -800.096 PRESSAVG: 43674000 13.5605 21.8474 52.6925 21.8474 -0.988638 -35.3339 52.6925 -35.3339 1.27969 GPRESSAVG: 43674000 14.8925 20.9884 52.4269 23.2379 -1.46639 -35.3752 53.7575 -33.2285 0.922173 TIMING: 43674000 CPU: 23335.9, 0.00838978/step Wall: 23335.9, 0.00838978/step, 14.7427 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43674000 1897.0766 10375.7065 6849.8255 91.4297 -67878.8515 -690.0805 0.0000 0.0000 21845.1344 -27509.7593 308.7046 -49354.8937 -27328.0060 309.0105 -471.7044 -465.5074 309755.3927 4.6172 4.7828 PRESSURE: 43674500 230.167 501.491 199.139 501.491 967.194 -166.566 199.139 -166.566 -303.595 GPRESSURE: 43674500 384.363 203.214 183.999 445.59 930.398 -195.186 162.542 -165.044 -328.371 PRESSAVG: 43674500 3.31082 28.1375 14.9964 28.1375 34.7605 -36.2708 14.9964 -36.2708 1.53334 GPRESSAVG: 43674500 4.37463 27.4474 15.4226 28.4329 31.8747 -38.152 13.3816 -35.4806 2.47517 TIMING: 43674500 CPU: 23340.1, 0.0084377/step Wall: 23340.1, 0.0084377/step, 14.8257 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43674500 1829.3704 10334.1508 6854.4787 84.4547 -67981.1481 -705.3778 0.0000 0.0000 21767.3455 -27816.7258 307.6054 -49584.0713 -27644.1018 308.3298 297.9217 328.7966 308812.7925 13.2016 12.9082 PRESSURE: 43675000 698.475 73.6556 -18.3414 73.6556 291.915 252.875 -18.3414 252.875 314.822 GPRESSURE: 43675000 759.995 164.713 24.1308 153.297 237.153 136.381 -85.5439 214.195 371.782 PRESSAVG: 43675000 -10.7586 25.4364 44.2752 25.4364 2.33196 -36.8188 44.2752 -36.8188 21.7111 GPRESSAVG: 43675000 -10.9291 26.4329 44.3937 25.6176 3.89426 -34.0846 47.0782 -34.8374 20.8981 TIMING: 43675000 CPU: 23344.3, 0.0084097/step Wall: 23344.3, 0.0084097/step, 14.7754 hours remaining, 3845.140625 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: 43675000 1860.1902 10256.4197 6927.0808 91.3415 -67937.2916 -604.9063 0.0000 0.0000 21944.4544 -27462.7113 310.1082 -49407.1657 -27294.7551 308.1108 435.0704 456.3103 309085.7770 4.4282 4.6211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43675000 WRITING COORDINATES TO DCD FILE AT STEP 43675000 WRITING COORDINATES TO RESTART FILE AT STEP 43675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43675500 -303.853 -64.3546 -472.164 -64.3546 447.739 -10.916 -472.164 -10.916 285.512 GPRESSURE: 43675500 -351.848 -8.80094 -337.404 149.395 459.201 -73.6529 -441.811 -15.0263 300.439 PRESSAVG: 43675500 -17.5812 42.5889 -35.5797 42.5889 54.4881 11.4216 -35.5797 11.4216 5.36692 GPRESSAVG: 43675500 -17.0555 43.8249 -35.8784 42.7982 56.6555 10.5985 -36.3409 7.92076 4.75236 TIMING: 43675500 CPU: 23348.5, 0.00841089/step Wall: 23348.5, 0.00841089/step, 14.7763 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43675500 1852.8798 10390.8103 6914.3849 84.6298 -67808.2783 -616.0840 0.0000 0.0000 21764.6842 -27416.9732 307.5677 -49181.6574 -27248.8010 309.1092 143.1327 135.9303 310049.2340 14.0913 14.7841 LDB: ============= START OF LOAD BALANCING ============== 23350.8 LDB: ============== END OF LOAD BALANCING =============== 23350.8 LDB: =============== DONE WITH MIGRATION ================ 23350.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23351.1 LDB: Largest compute 952 load 0.041501 is 14.0% of average load 0.296434 LDB: Average compute 0.010231 is 3.5% of average load 0.296434 LDB: TIME 23351.1 LOAD: AVG 0.296434 MAX 0.316341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23351.1 LOAD: AVG 0.296434 MAX 0.316341 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23351.1 LOAD: AVG 0.296434 MAX 0.31229 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23351.1 LDB: =============== DONE WITH MIGRATION ================ 23351.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43676000 -54.217 -45.6223 -92.7 -45.6223 -292.766 -91.3056 -92.7 -91.3056 225.726 GPRESSURE: 43676000 -258.133 197.034 -256.61 -94.3363 -212.245 49.9406 148.177 -66.8543 351.144 PRESSAVG: 43676000 -17.6039 41.5922 14.1944 41.5922 50.7374 3.09494 14.1944 3.09494 12.0873 GPRESSAVG: 43676000 -18.0071 39.6341 13.748 41.0788 50.8003 -0.0415296 13.7293 2.88803 11.4047 TIMING: 43676000 CPU: 23352.7, 0.00840729/step Wall: 23352.7, 0.00840729/step, 14.7688 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43676000 1871.8640 10400.0394 6927.8075 80.6191 -67559.1050 -742.8342 0.0000 0.0000 21899.8731 -27121.7361 309.4782 -49021.6092 -26945.0063 310.2888 -40.4189 -39.7448 310740.1431 15.0736 14.7326 PRESSURE: 43676500 40.3424 44.0698 18.9088 44.0698 -61.2512 -6.8262 18.9088 -6.8262 446.86 GPRESSURE: 43676500 16.1742 148.269 -92.0059 158.724 -33.0953 29.912 111.058 110.192 518.605 PRESSAVG: 43676500 -59.1333 -12.2191 -6.53573 -12.2191 100.981 -59.354 -6.53573 -59.354 34.3519 GPRESSAVG: 43676500 -60.6139 -11.8068 -5.92679 -9.4887 104.624 -58.3462 -7.04795 -59.1584 33.0053 TIMING: 43676500 CPU: 23356.9, 0.00833888/step Wall: 23356.9, 0.00833888/step, 14.6475 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43676500 1829.2328 10395.9086 6898.0561 86.7662 -67285.9021 -887.3053 0.0000 0.0000 21906.8570 -27056.3866 309.5769 -48963.2436 -26885.1485 311.1536 141.9839 167.2281 310508.9371 25.3998 25.6716 PRESSURE: 43677000 -654.19 312.703 -63.2793 312.703 -84.3403 -224.77 -63.2793 -224.77 76.7047 GPRESSURE: 43677000 -517.479 160.22 -81.3557 215.834 -157.662 -153.481 137.392 -180.421 12.7849 PRESSAVG: 43677000 -60.1782 -13.6077 -6.38958 -13.6077 73.9775 -39.0408 -6.38958 -39.0408 15.1726 GPRESSAVG: 43677000 -58.3994 -14.2648 -7.33632 -15.633 74.0013 -38.1551 -5.90048 -40.3162 15.745 TIMING: 43677000 CPU: 23361.1, 0.00833468/step Wall: 23361.1, 0.00833468/step, 14.6389 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43677000 1890.7561 10529.0002 6832.3770 81.9512 -67560.3120 -618.4887 0.0000 0.0000 21909.6696 -26935.0466 309.6166 -48844.7161 -26771.3976 311.2199 -220.6086 -220.7852 311340.0499 9.6573 10.4490 LDB: ============= START OF LOAD BALANCING ============== 23364.1 LDB: ============== END OF LOAD BALANCING =============== 23364.1 LDB: =============== DONE WITH MIGRATION ================ 23364.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23364.5 LDB: Largest compute 140 load 0.038045 is 12.8% of average load 0.296299 LDB: Average compute 0.010202 is 3.4% of average load 0.296299 LDB: TIME 23364.5 LOAD: AVG 0.296299 MAX 0.320842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23364.5 LOAD: AVG 0.296299 MAX 0.320842 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23364.5 LOAD: AVG 0.296299 MAX 0.311884 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23364.5 LDB: =============== DONE WITH MIGRATION ================ 23364.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43677500 -44.9458 33.9487 334.829 33.9487 230.837 -90.922 334.829 -90.922 -48.7662 GPRESSURE: 43677500 249.745 41.7377 172.045 -42.4635 22.84 -53.9711 295.62 -12.3306 -78.4393 PRESSAVG: 43677500 2.72799 -33.2233 38.5056 -33.2233 4.55097 -68.2003 38.5056 -68.2003 18.6272 GPRESSAVG: 43677500 2.2454 -33.5446 36.9638 -33.2735 5.28764 -67.7739 37.428 -67.1841 17.6515 TIMING: 43677500 CPU: 23365.2, 0.00834441/step Wall: 23365.2, 0.00834441/step, 14.6549 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43677500 1845.1934 10441.2361 6915.6867 81.6786 -67668.0098 -632.9124 0.0000 0.0000 21968.8677 -27048.2596 310.4532 -49017.1273 -26877.1903 310.9463 45.7083 64.7153 312093.6504 8.6354 8.3948 PRESSURE: 43678000 302.734 -167.907 29.5844 -167.907 582.177 74.7295 29.5844 74.7295 405.046 GPRESSURE: 43678000 441.009 -170.129 -164.257 -212.064 388.198 -7.62569 -21.2528 305.304 566.785 PRESSAVG: 43678000 4.09928 -21.9011 60.5361 -21.9011 21.4557 38.1738 60.5361 38.1738 8.12511 GPRESSAVG: 43678000 4.73351 -21.1399 59.9668 -18.5756 21.2056 37.3649 59.1756 36.9557 7.8093 TIMING: 43678000 CPU: 23369.4, 0.00834553/step Wall: 23369.4, 0.00834553/step, 14.6557 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43678000 1905.4499 10230.1268 6861.4967 71.3860 -67835.2595 -466.9514 0.0000 0.0000 21936.5998 -27297.1516 309.9972 -49233.7514 -27124.9232 310.2988 429.9854 465.3306 312030.7155 11.2267 11.2495 PRESSURE: 43678500 -50.3872 247.247 74.6984 247.247 321.121 41.4684 74.6984 41.4684 -118.298 GPRESSURE: 43678500 -125.695 225.951 94.4486 271.509 355.736 192.871 218.78 -18.0946 -78.2562 PRESSAVG: 43678500 -89.3473 68.9904 36.3297 68.9904 49.704 -1.88537 36.3297 -1.88537 41.7947 GPRESSAVG: 43678500 -90.6622 66.9556 35.3438 69.2377 52.2087 -1.59861 37.9329 -2.47042 40.6666 TIMING: 43678500 CPU: 23373.6, 0.00830128/step Wall: 23373.6, 0.00830128/step, 14.5768 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43678500 1833.9006 10215.0512 6850.7250 86.4029 -67538.3919 -735.0139 0.0000 0.0000 21833.5444 -27453.7815 308.5408 -49287.3260 -27277.4118 309.3837 50.8122 50.5949 310526.0064 0.7171 0.7377 LDB: ============= START OF LOAD BALANCING ============== 23377.5 LDB: ============== END OF LOAD BALANCING =============== 23377.5 LDB: =============== DONE WITH MIGRATION ================ 23377.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23377.8 LDB: Largest compute 952 load 0.042707 is 14.4% of average load 0.296859 LDB: Average compute 0.010169 is 3.4% of average load 0.296859 LDB: TIME 23377.8 LOAD: AVG 0.296859 MAX 0.32125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23377.8 LOAD: AVG 0.296859 MAX 0.32125 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23377.8 LOAD: AVG 0.296859 MAX 0.313127 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23377.8 LDB: =============== DONE WITH MIGRATION ================ 23377.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43679000 -181.577 262.266 -461.373 262.266 355.417 -145.912 -461.373 -145.912 -119.393 GPRESSURE: 43679000 -100.698 502.715 -318.187 248.114 336.639 18.8549 -412.344 -11.6696 -172.131 PRESSAVG: 43679000 -47.2482 37.2579 23.8311 37.2579 82.3747 -25.987 23.8311 -25.987 -5.74612 GPRESSAVG: 43679000 -49.0418 39.4007 22.0774 34.4019 82.3319 -24.3946 23.0428 -25.355 -6.30728 TIMING: 43679000 CPU: 23377.8, 0.00837245/step Wall: 23377.8, 0.00837245/step, 14.7006 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43679000 1865.5868 10270.8735 6842.3427 77.8340 -67820.4858 -623.7504 0.0000 0.0000 21806.9190 -27580.6802 308.1646 -49387.5993 -27410.1067 309.7771 18.1490 21.2701 311874.6898 9.7935 8.9943 PRESSURE: 43679500 132.313 -105.093 161.005 -105.093 -333.064 -141.894 161.005 -141.894 -433.667 GPRESSURE: 43679500 -8.87287 -308.076 272.555 -145.614 -223.569 16.8941 73.3693 -367.982 -394.559 PRESSAVG: 43679500 37.1899 -28.5365 35.9696 -28.5365 -4.73885 -53.016 35.9696 -53.016 16.2702 GPRESSAVG: 43679500 35.2851 -28.9952 36.1387 -28.9837 -4.74714 -53.9134 34.8815 -52.9267 17.1609 TIMING: 43679500 CPU: 23381.9, 0.00835521/step Wall: 23381.9, 0.00835522/step, 14.6692 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43679500 1880.1847 10252.3070 6919.8726 82.5783 -68146.1542 -289.2246 0.0000 0.0000 21920.0629 -27380.3731 309.7635 -49300.4361 -27208.1548 308.6555 -211.4728 -209.0003 312103.5895 16.2404 15.8996 PRESSURE: 43680000 741.647 132.015 424.784 132.015 324.575 -204.13 424.784 -204.13 -71.6735 GPRESSURE: 43680000 894.804 17.0266 416.014 -27.6937 355.505 -259.502 257.142 -47.3745 -164.027 PRESSAVG: 43680000 44.0064 -72.1951 27.9265 -72.1951 10.7218 -88.8703 27.9265 -88.8703 -4.35674 GPRESSAVG: 43680000 43.155 -72.9479 27.422 -73.9516 12.8049 -88.0174 29.0636 -87.2986 -5.45566 TIMING: 43680000 CPU: 23386.1, 0.00833522/step Wall: 23386.1, 0.00833522/step, 14.6329 hours remaining, 3845.140625 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: 43680000 1854.1130 10247.8814 6893.3314 84.1110 -67769.0640 -554.5938 0.0000 0.0000 22059.0009 -27185.2201 311.7269 -49244.2210 -27013.8785 309.7667 331.5160 362.0938 311536.9327 16.7905 16.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43680000 WRITING COORDINATES TO DCD FILE AT STEP 43680000 WRITING COORDINATES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23390.8 LDB: ============== END OF LOAD BALANCING =============== 23390.8 LDB: =============== DONE WITH MIGRATION ================ 23390.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23391.2 LDB: Largest compute 952 load 0.039462 is 13.3% of average load 0.295956 LDB: Average compute 0.010127 is 3.4% of average load 0.295956 LDB: TIME 23391.2 LOAD: AVG 0.295956 MAX 0.315204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23391.2 LOAD: AVG 0.295956 MAX 0.315204 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23391.2 LOAD: AVG 0.295956 MAX 0.311878 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23391.2 LDB: =============== DONE WITH MIGRATION ================ 23391.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43680500 -105.461 80.91 155.641 80.91 -326.595 -208.713 155.641 -208.713 -89.7634 GPRESSURE: 43680500 -57.5437 -45.2834 125.425 196.734 -363.4 -185.477 86.9507 -35.1724 -64.0121 PRESSAVG: 43680500 57.9146 -48.9008 19.278 -48.9008 -75.7889 -40.934 19.278 -40.934 5.17362 GPRESSAVG: 43680500 56.4608 -49.048 20.1501 -48.3009 -74.2844 -40.3457 19.0442 -41.121 5.96154 TIMING: 43680500 CPU: 23390.3, 0.00833203/step Wall: 23390.3, 0.00833203/step, 14.6262 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43680500 1871.6076 10308.1204 6841.7353 73.6203 -67491.6294 -629.6461 0.0000 0.0000 21821.8764 -27204.3154 308.3760 -49026.1918 -27034.1328 309.6901 -173.9397 -161.6518 313037.2274 -4.2336 -3.9540 PRESSURE: 43681000 -39.9807 -374.036 160.206 -374.036 -148.539 236.981 160.206 236.981 289.195 GPRESSURE: 43681000 -57.2709 -281.531 11.8593 -361.583 -140.899 168.225 299.112 248.406 367.549 PRESSAVG: 43681000 -0.0644671 -58.3051 2.9533 -58.3051 -71.5972 40.7201 2.9533 40.7201 18.7028 GPRESSAVG: 43681000 0.93221 -58.6872 3.12608 -57.7303 -70.2463 39.1797 2.51974 41.1263 15.725 TIMING: 43681000 CPU: 23394.4, 0.00832585/step Wall: 23394.4, 0.00832585/step, 14.6142 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43681000 1911.5041 10365.0468 6891.8527 90.4737 -67591.7139 -587.0817 0.0000 0.0000 21935.6801 -26984.2382 309.9842 -48919.9183 -26815.9468 310.6404 33.5584 56.4598 311661.7773 -17.6530 -17.8630 PRESSURE: 43681500 21.3241 137.117 55.4051 137.117 -398.354 -116.14 55.4051 -116.14 -215.168 GPRESSURE: 43681500 143.859 271.297 -68.2787 -29.8185 -487.487 -81.0571 445.07 11.748 -228.68 PRESSAVG: 43681500 28.4207 -4.07441 -46.1615 -4.07441 2.7401 -33.0365 -46.1615 -33.0365 -8.70999 GPRESSAVG: 43681500 27.2426 -3.77902 -46.5317 -3.93526 -0.0712793 -31.0339 -46.6724 -31.8082 -7.47896 TIMING: 43681500 CPU: 23398.6, 0.00828322/step Wall: 23398.6, 0.00828322/step, 14.5382 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43681500 1843.2489 10342.2515 6883.0814 68.3733 -67500.9976 -747.2486 0.0000 0.0000 21933.0893 -27178.2018 309.9476 -49111.2911 -27001.8149 310.5845 -197.3993 -190.7694 312684.3993 7.4836 6.5641 LDB: ============= START OF LOAD BALANCING ============== 23404.1 LDB: ============== END OF LOAD BALANCING =============== 23404.1 LDB: =============== DONE WITH MIGRATION ================ 23404.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23404.5 LDB: Largest compute 137 load 0.037263 is 12.5% of average load 0.297263 LDB: Average compute 0.010205 is 3.4% of average load 0.297263 LDB: TIME 23404.5 LOAD: AVG 0.297263 MAX 0.320354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23404.5 LOAD: AVG 0.297263 MAX 0.320354 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23404.5 LOAD: AVG 0.297263 MAX 0.313453 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23404.5 LDB: =============== DONE WITH MIGRATION ================ 23404.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43682000 -76.3581 -192.645 -145.757 -192.645 87.1817 -49.8895 -145.757 -49.8895 65.0098 GPRESSURE: 43682000 -99.3131 -351.642 84.6432 -164.564 167.088 -195.634 -37.1447 -10.7485 66.8198 PRESSAVG: 43682000 -19.2996 17.7333 26.2583 17.7333 19.9764 -33.0097 26.2583 -33.0097 -16.1415 GPRESSAVG: 43682000 -20.3901 17.88 26.162 16.6114 22.1637 -34.1223 27.3078 -34.3535 -16.56 TIMING: 43682000 CPU: 23402.8, 0.0084141/step Wall: 23402.8, 0.0084141/step, 14.7667 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43682000 1833.9478 10265.6689 6895.6990 81.2367 -67940.1401 -468.3078 0.0000 0.0000 21933.3094 -27398.5862 309.9507 -49331.8956 -27231.8172 309.5668 25.2778 44.8648 311990.8519 -5.1549 -4.9288 PRESSURE: 43682500 -1070.73 333.764 -127.448 333.764 -901.763 -87.4895 -127.448 -87.4895 -803.658 GPRESSURE: 43682500 -939.741 93.0662 -32.3937 367.665 -990.506 -63.4179 -11.882 -264.68 -799.84 PRESSAVG: 43682500 -39.4023 -33.7087 0.919036 -33.7087 -11.7571 13.2284 0.919036 13.2284 20.7225 GPRESSAVG: 43682500 -41.0224 -34.5838 -2.70119 -33.1988 -10.8679 12.0608 3.24262 13.3354 19.7535 TIMING: 43682500 CPU: 23407, 0.00836301/step Wall: 23407, 0.00836301/step, 14.6759 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43682500 1885.7165 10221.7506 6913.7542 73.4772 -67512.2725 -889.2731 0.0000 0.0000 21820.4848 -27486.3622 308.3563 -49306.8470 -27314.4023 308.8294 -925.3852 -910.0291 312816.5020 -10.1456 -10.7123 PRESSURE: 43683000 925.028 -51.9164 -33.6368 -51.9164 481.686 -83.5937 -33.6368 -83.5937 349.915 GPRESSURE: 43683000 926.624 39.815 -46.2943 107.854 484.626 -127.415 -165.787 60.5444 400.495 PRESSAVG: 43683000 4.0741 81.3633 -65.3113 81.3633 2.61417 -64.5785 -65.3113 -64.5785 17.6112 GPRESSAVG: 43683000 3.13378 80.125 -66.2333 82.1397 1.7773 -63.8261 -64.4611 -63.5695 16.9193 TIMING: 43683000 CPU: 23411.1, 0.00838575/step Wall: 23411.1, 0.00838575/step, 14.7147 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43683000 1873.4687 10329.5316 6878.5050 94.9440 -67927.2566 -401.4870 0.0000 0.0000 21807.4663 -27344.8279 308.1723 -49152.2942 -27167.1462 308.3357 585.5427 603.9150 310458.3075 8.0998 7.2768 PRESSURE: 43683500 428.225 470.118 311.349 470.118 -234.191 214.286 311.349 214.286 211.994 GPRESSURE: 43683500 289 466.098 208.988 351.98 -53.2657 285.374 202.659 281.318 245.14 PRESSAVG: 43683500 -4.0056 11.3655 1.65203 11.3655 18.255 -73.2047 1.65203 -73.2047 27.2514 GPRESSAVG: 43683500 -4.93157 11.3547 -1.15831 11.2312 16.4612 -72.6697 3.30565 -72.5426 27.7348 TIMING: 43683500 CPU: 23415.3, 0.00834959/step Wall: 23415.3, 0.00834959/step, 14.65 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43683500 1895.5866 10192.4799 6823.1107 84.9032 -68037.4031 -451.3476 0.0000 0.0000 21972.7788 -27519.8913 310.5084 -49492.6701 -27351.7006 308.6033 135.3424 160.2914 311079.6772 13.8336 13.0881 LDB: ============= START OF LOAD BALANCING ============== 23417.6 LDB: ============== END OF LOAD BALANCING =============== 23417.6 LDB: =============== DONE WITH MIGRATION ================ 23417.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23417.9 LDB: Largest compute 3187 load 0.036708 is 12.4% of average load 0.296037 LDB: Average compute 0.010186 is 3.4% of average load 0.296037 LDB: TIME 23417.9 LOAD: AVG 0.296037 MAX 0.319904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23417.9 LOAD: AVG 0.296037 MAX 0.319904 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23417.9 LOAD: AVG 0.296037 MAX 0.311846 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23417.9 LDB: =============== DONE WITH MIGRATION ================ 23417.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43684000 -10.4985 -114.051 -507.878 -114.051 583.315 8.35023 -507.878 8.35023 226.666 GPRESSURE: 43684000 176.225 -189.223 -498.529 -195.457 447.267 -0.369714 -426.449 281.061 204.252 PRESSAVG: 43684000 -17.8953 -23.7384 -48.2812 -23.7384 20.6515 -74.1441 -48.2812 -74.1441 -5.82524 GPRESSAVG: 43684000 -16.4175 -21.2492 -48.3381 -21.2565 19.705 -74.9495 -50.1589 -75.1443 -5.20714 TIMING: 43684000 CPU: 23419.5, 0.00835399/step Wall: 23419.5, 0.00835399/step, 14.6566 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43684000 1860.1130 10264.3584 6864.2484 95.1585 -68269.1815 -343.4405 0.0000 0.0000 22231.4421 -27297.3016 314.1637 -49528.7437 -27117.1472 309.7138 266.4942 275.9146 311515.3330 -1.0230 -0.6399 PRESSURE: 43684500 70.1249 144.307 103.528 144.307 694.87 550.286 103.528 550.286 301.211 GPRESSURE: 43684500 105.094 1.60249 -31.223 70.3573 622.838 457.374 187.128 684.285 433.256 PRESSAVG: 43684500 -77.9234 -26.2418 -73.5944 -26.2418 9.37037 -62.1389 -73.5944 -62.1389 10.8096 GPRESSAVG: 43684500 -79.0881 -26.4471 -72.8792 -25.8493 9.95486 -62.3131 -73.7525 -60.8109 12.0539 TIMING: 43684500 CPU: 23423.7, 0.00836641/step Wall: 23423.7, 0.00836641/step, 14.6772 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43684500 1821.7359 10234.0795 6865.6362 68.2536 -67942.0844 -458.8851 0.0000 0.0000 22006.1741 -27405.0901 310.9804 -49411.2642 -27233.3364 309.2997 355.4019 387.0627 311645.7567 -19.2478 -19.0264 WRITING COORDINATES TO DCD FILE AT STEP 43685000 WRITING COORDINATES TO RESTART FILE AT STEP 43685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43685000 266.761 -56.8129 185.772 -56.8129 -289.514 17.7819 185.772 17.7819 -73.1078 GPRESSURE: 43685000 341.556 49.9124 94.4406 -26.1417 -264.055 105.103 167.222 -113.267 -95.875 PRESSAVG: 43685000 -7.10129 21.4378 -13.7668 21.4378 -15.8031 -12.6835 -13.7668 -12.6835 -28.3475 GPRESSAVG: 43685000 -6.59035 20.5088 -16.714 20.5211 -17.1452 -10.8734 -12.2115 -13.5382 -29.8844 TIMING: 43685000 CPU: 23427.9, 0.00838283/step Wall: 23427.9, 0.00838283/step, 14.7049 hours remaining, 3845.140625 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: 43685000 1893.5538 10249.1373 6854.9398 82.9553 -67530.4764 -689.8764 0.0000 0.0000 21971.5279 -27168.2388 310.4908 -49139.7667 -26999.7662 309.5832 -31.9536 -6.1247 311971.8076 -17.0840 -17.8733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43685000 LDB: ============= START OF LOAD BALANCING ============== 23431 LDB: ============== END OF LOAD BALANCING =============== 23431 LDB: =============== DONE WITH MIGRATION ================ 23431 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23431.3 LDB: Largest compute 3186 load 0.040642 is 13.8% of average load 0.295540 LDB: Average compute 0.010191 is 3.4% of average load 0.295540 LDB: TIME 23431.3 LOAD: AVG 0.29554 MAX 0.31812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23431.3 LOAD: AVG 0.29554 MAX 0.31812 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23431.3 LOAD: AVG 0.29554 MAX 0.311573 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23431.3 LDB: =============== DONE WITH MIGRATION ================ 23431.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43685500 129.451 103.907 -93.5723 103.907 14.224 -44.3568 -93.5723 -44.3568 79.0071 GPRESSURE: 43685500 130.644 231.423 -173.836 21.273 143.552 -281.419 -166.241 42.1822 -23.3071 PRESSAVG: 43685500 -23.0682 -21.9336 -7.06059 -21.9336 -3.00595 33.0074 -7.06059 33.0074 5.55002 GPRESSAVG: 43685500 -23.1998 -21.5643 -6.61532 -24.267 -1.84325 31.2048 -8.70715 33.3352 6.26688 TIMING: 43685500 CPU: 23432.1, 0.00839957/step Wall: 23432.1, 0.00839957/step, 14.7331 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43685500 1867.3660 10439.4834 6894.5455 76.0293 -67620.1301 -714.0973 0.0000 0.0000 22095.3458 -26961.4575 312.2405 -49056.8033 -26789.6172 310.8509 74.2272 83.6299 311398.5427 -6.8414 -6.2587 PRESSURE: 43686000 266.214 252.936 22.0091 252.936 -476.141 68.13 22.0091 68.13 147.52 GPRESSURE: 43686000 329.418 59.1883 -134.934 513.623 -368.378 164.841 113.277 132.468 41.7033 PRESSAVG: 43686000 28.7113 31.2471 -43.1101 31.2471 -7.84656 -12.8036 -43.1101 -12.8036 -8.55359 GPRESSAVG: 43686000 28.5153 31.9697 -41.9356 31.1637 -8.39983 -12.8464 -41.7915 -13.3565 -10.5593 TIMING: 43686000 CPU: 23436.3, 0.00835631/step Wall: 23436.3, 0.00835631/step, 14.656 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43686000 1881.5690 10419.6418 6840.6460 70.3260 -68059.8475 -378.6018 0.0000 0.0000 22027.2062 -27199.0602 311.2776 -49226.2664 -27037.4860 310.9373 -20.8024 0.9142 312129.1290 4.1037 3.1854 PRESSURE: 43686500 21.0893 -37.4945 -257.786 -37.4945 -51.8751 -253.864 -257.786 -253.864 183.939 GPRESSURE: 43686500 -78.9935 -165.444 -233.193 -34.5335 65.3385 -183.128 -361.904 -197.231 213.702 PRESSAVG: 43686500 -63.0195 12.3935 -81.3509 12.3935 41.0893 -42.0182 -81.3509 -42.0182 -26.7104 GPRESSAVG: 43686500 -64.6479 12.765 -80.6573 12.2234 41.4787 -42.2864 -82.6981 -42.882 -25.4536 TIMING: 43686500 CPU: 23440.4, 0.0083533/step Wall: 23440.4, 0.00835331/step, 14.6496 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43686500 1874.9298 10351.6050 6846.2991 86.0787 -67537.9305 -711.2784 0.0000 0.0000 21708.1082 -27382.1882 306.7682 -49090.2964 -27211.6917 309.9489 51.0512 66.6823 312372.7807 -16.2135 -16.2076 LDB: ============= START OF LOAD BALANCING ============== 23444.3 LDB: ============== END OF LOAD BALANCING =============== 23444.3 LDB: =============== DONE WITH MIGRATION ================ 23444.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23444.7 LDB: Largest compute 754 load 0.037858 is 12.8% of average load 0.296531 LDB: Average compute 0.010189 is 3.4% of average load 0.296531 LDB: TIME 23444.7 LOAD: AVG 0.296531 MAX 0.321024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23444.7 LOAD: AVG 0.296531 MAX 0.321024 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23444.7 LOAD: AVG 0.296531 MAX 0.312765 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23444.7 LDB: =============== DONE WITH MIGRATION ================ 23444.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43687000 -178.193 -29.0381 13.7571 -29.0381 623.613 -238.678 13.7571 -238.678 108.588 GPRESSURE: 43687000 -72.2754 26.9232 66.255 -14.0787 493.12 -267.331 52.5414 -9.66222 175.091 PRESSAVG: 43687000 -36.0451 -58.1774 -2.83469 -58.1774 32.6208 -55.0157 -2.83469 -55.0157 0.0490516 GPRESSAVG: 43687000 -35.0677 -57.141 -2.22737 -56.9826 32.5581 -54.5272 -2.31913 -53.7348 -1.17184 TIMING: 43687000 CPU: 23444.6, 0.00836004/step Wall: 23444.6, 0.00836004/step, 14.6603 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43687000 1867.5580 10325.3994 6908.0131 83.1330 -68315.9231 -297.0637 0.0000 0.0000 22181.0518 -27247.8314 313.4516 -49428.8833 -27080.9926 309.8628 184.6692 198.6453 309841.3195 -1.1251 -1.2271 PRESSURE: 43687500 -54.3261 15.0294 284.702 15.0294 -90.5962 -237.502 284.702 -237.502 -123.389 GPRESSURE: 43687500 -1.48266 61.9139 363.562 113.358 -93.4007 -329.756 349.301 -248.304 -153.871 PRESSAVG: 43687500 -11.2403 -35.9058 -32.5314 -35.9058 28.5567 -36.6362 -32.5314 -36.6362 -33.5824 GPRESSAVG: 43687500 -11.5286 -36.6472 -34.1068 -38.7176 27.8034 -36.9728 -30.2293 -37.4124 -33.6999 TIMING: 43687500 CPU: 23448.8, 0.00833886/step Wall: 23448.8, 0.00833886/step, 14.622 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43687500 1838.3996 10297.2977 6827.8267 87.8266 -67650.6036 -686.9305 0.0000 0.0000 21897.3469 -27388.8367 309.4425 -49286.1836 -27219.1016 310.1376 -89.4371 -82.9183 311620.4889 -5.4220 -5.8084 PRESSURE: 43688000 411.519 -4.03432 33.4226 -4.03432 -473.666 -83.276 33.4226 -83.276 353.021 GPRESSURE: 43688000 218.491 41.0669 49.6069 33.4527 -238.459 -34.7194 179.763 -236.78 349.813 PRESSAVG: 43688000 -77.596 -11.9936 -36.9447 -11.9936 54.1669 -6.19663 -36.9447 -6.19663 2.30773 GPRESSAVG: 43688000 -80.2979 -9.38315 -36.8535 -12.708 54.0849 -6.54798 -38.8827 -5.5231 2.33736 TIMING: 43688000 CPU: 23453, 0.00836325/step Wall: 23453, 0.00836325/step, 14.6636 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43688000 1850.6845 10315.0979 6867.9636 91.1045 -67891.6617 -549.5428 0.0000 0.0000 21896.2920 -27420.0620 309.4276 -49316.3540 -27253.5713 308.6170 96.9581 109.9484 311655.5089 -7.0405 -7.9586 LDB: ============= START OF LOAD BALANCING ============== 23457.7 LDB: ============== END OF LOAD BALANCING =============== 23457.7 LDB: =============== DONE WITH MIGRATION ================ 23457.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23458 LDB: Largest compute 144 load 0.038207 is 12.9% of average load 0.296701 LDB: Average compute 0.010192 is 3.4% of average load 0.296701 LDB: TIME 23458 LOAD: AVG 0.296701 MAX 0.329077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23458 LOAD: AVG 0.296701 MAX 0.329077 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23458 LOAD: AVG 0.296701 MAX 0.312806 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23458 LDB: =============== DONE WITH MIGRATION ================ 23458.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43688500 -330.061 152.635 -231.101 152.635 246.104 -200.191 -231.101 -200.191 -98.3609 GPRESSURE: 43688500 -363.274 74.4444 -32.2263 196.332 148.797 -185.267 -89.917 -59.1361 -10.465 PRESSAVG: 43688500 -98.6892 -28.6585 -42.9029 -28.6585 100.313 -5.25782 -42.9029 -5.25782 17.4837 GPRESSAVG: 43688500 -99.4317 -27.3457 -41.9646 -27.9194 100.111 -4.88225 -42.762 -6.53523 18.557 TIMING: 43688500 CPU: 23457.2, 0.00837792/step Wall: 23457.2, 0.00837792/step, 14.6881 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43688500 1878.4671 10330.6902 6853.8473 85.8581 -67836.7348 -563.6964 0.0000 0.0000 22048.3801 -27203.1884 311.5768 -49251.5684 -27027.5619 310.7983 -60.7727 -74.9806 311355.8022 6.3691 6.4120 PRESSURE: 43689000 -3.98191 -156.422 -272.712 -156.422 -674.979 -219.083 -272.712 -219.083 -267.305 GPRESSURE: 43689000 81.882 -327.052 -248.87 -144.825 -694.914 -228.732 -240.996 -111.752 -266.858 PRESSAVG: 43689000 -46.5504 -36.571 2.39126 -36.571 45.7844 -22.1421 2.39126 -22.1421 10.7317 GPRESSAVG: 43689000 -47.9665 -37.5393 0.138298 -33.9568 48.4764 -22.6775 2.57231 -21.3976 9.48394 TIMING: 43689000 CPU: 23461.3, 0.00836517/step Wall: 23461.3, 0.00836517/step, 14.6646 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43689000 1912.0847 10140.0832 6839.7619 80.8477 -67573.3188 -654.2897 0.0000 0.0000 21901.2026 -27353.6284 309.4970 -49254.8310 -27184.5266 309.7051 -315.4221 -293.2966 313006.2786 3.3219 3.3313 PRESSURE: 43689500 -551.306 -222.399 366.875 -222.399 180.492 -18.3639 366.875 -18.3639 -225.621 GPRESSURE: 43689500 -423.816 -197.311 254.272 -89.6915 122.697 -9.06126 427.482 -23.3984 -234.505 PRESSAVG: 43689500 59.8636 2.4772 46.2423 2.4772 34.0652 -16.851 46.2423 -16.851 3.78862 GPRESSAVG: 43689500 61.0656 2.71451 46.4067 3.3441 34.8273 -15.5962 46.785 -17.0645 4.88607 TIMING: 43689500 CPU: 23465.5, 0.00831588/step Wall: 23465.5, 0.00831588/step, 14.577 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43689500 1887.4481 10450.3368 6890.9216 83.6386 -67741.0472 -681.7181 0.0000 0.0000 21891.8247 -27218.5955 309.3644 -49110.4202 -27049.5084 310.6145 -198.8116 -178.5414 310553.0750 32.5725 33.5930 LDB: ============= START OF LOAD BALANCING ============== 23471.1 LDB: ============== END OF LOAD BALANCING =============== 23471.1 LDB: =============== DONE WITH MIGRATION ================ 23471.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23471.4 LDB: Largest compute 754 load 0.038755 is 13.1% of average load 0.296861 LDB: Average compute 0.010213 is 3.4% of average load 0.296861 LDB: TIME 23471.4 LOAD: AVG 0.296861 MAX 0.328182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23471.4 LOAD: AVG 0.296861 MAX 0.328182 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23471.4 LOAD: AVG 0.296861 MAX 0.312948 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23471.4 LDB: =============== DONE WITH MIGRATION ================ 23471.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43690000 WRITING COORDINATES TO RESTART FILE AT STEP 43690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43690000 -662.499 -82.3527 202.589 -82.3527 -268.194 -221.675 202.589 -221.675 -471.38 GPRESSURE: 43690000 -427.884 31.9229 242.796 103.869 -339.677 -213.303 208.152 -198.226 -516.804 PRESSAVG: 43690000 -65.7155 -10.8699 -5.7583 -10.8699 80.2402 32.0832 -5.7583 32.0832 33.2536 GPRESSAVG: 43690000 -65.2922 -11.3201 -5.11625 -8.74888 82.5487 32.2448 -6.82223 34.3205 32.6796 TIMING: 43690000 CPU: 23469.7, 0.00839232/step Wall: 23469.7, 0.00839232/step, 14.7099 hours remaining, 3845.140625 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: 43690000 1923.7813 10487.7650 6891.1905 81.0198 -67855.7285 -622.5016 0.0000 0.0000 22036.9895 -27057.4841 311.4158 -49094.4736 -26893.9200 311.1465 -467.3579 -428.1218 310273.6862 15.9261 16.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43690000 PRESSURE: 43690500 -139.049 -255.91 285.776 -255.91 -206.364 186.188 285.776 186.188 129.028 GPRESSURE: 43690500 -272.845 -378.812 312.833 -5.07877 -47.6169 -136.178 192.184 18.2411 167.077 PRESSAVG: 43690500 56.6224 5.55651 -20.2938 5.55651 16.4643 -27.5612 -20.2938 -27.5612 -16.1968 GPRESSAVG: 43690500 56.6546 5.76154 -20.6795 3.98416 16.4313 -27.0323 -19.7842 -29.6391 -16.5801 TIMING: 43690500 CPU: 23473.9, 0.00849087/step Wall: 23473.9, 0.00849087/step, 14.8814 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43690500 1846.8826 10373.0402 6874.9342 78.9946 -67652.6434 -706.4522 0.0000 0.0000 22121.6063 -27063.6377 312.6116 -49185.2440 -26876.8394 310.9025 -72.1280 -51.1285 309637.2781 18.9633 18.8353 PRESSURE: 43691000 112.242 242.555 199.01 242.555 381.232 156.356 199.01 156.356 214.232 GPRESSURE: 43691000 -29.7232 -54.0163 67.1931 245.326 572.084 245.217 241.315 449.036 249.638 PRESSAVG: 43691000 -50.765 45.2894 45.3528 45.2894 36.1286 37.9814 45.3528 37.9814 14.0373 GPRESSAVG: 43691000 -52.3107 46.5025 45.9615 44.1227 35.4709 38.2353 44.3876 37.3522 13.7915 TIMING: 43691000 CPU: 23478.2, 0.00851322/step Wall: 23478.2, 0.00851322/step, 14.9194 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43691000 1893.7484 10317.0979 6864.2650 79.4772 -67729.5342 -698.6743 0.0000 0.0000 22000.9517 -27272.6682 310.9066 -49273.6199 -27095.2513 310.6556 235.9020 263.9996 310523.1684 -0.1997 -1.0161 PRESSURE: 43691500 63.3452 334.093 -554.387 334.093 260.023 546.65 -554.387 546.65 132.808 GPRESSURE: 43691500 168.031 413.671 -445.296 213.454 362.18 552.377 -324.997 383.357 -12.0307 PRESSAVG: 43691500 -30.7381 25.3729 -3.89946 25.3729 37.7851 8.45267 -3.89946 8.45267 45.2798 GPRESSAVG: 43691500 -29.86 27.139 -3.07291 28.0633 38.1029 8.09965 -1.19069 7.32987 43.5746 TIMING: 43691500 CPU: 23482.4, 0.00845873/step Wall: 23482.4, 0.00845873/step, 14.8227 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43691500 1938.7642 10234.7812 6790.0750 77.6246 -67677.6275 -597.8116 0.0000 0.0000 22073.9861 -27160.2080 311.9386 -49234.1941 -26984.6009 310.5457 152.0586 172.7267 310669.4803 17.4422 17.2725 LDB: ============= START OF LOAD BALANCING ============== 23484.7 LDB: ============== END OF LOAD BALANCING =============== 23484.7 LDB: =============== DONE WITH MIGRATION ================ 23484.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23485 LDB: Largest compute 3186 load 0.039356 is 13.2% of average load 0.297218 LDB: Average compute 0.010234 is 3.4% of average load 0.297218 LDB: TIME 23485 LOAD: AVG 0.297218 MAX 0.323906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23485 LOAD: AVG 0.297218 MAX 0.323906 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23485 LOAD: AVG 0.297218 MAX 0.313316 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23485 LDB: =============== DONE WITH MIGRATION ================ 23485 Info: useSync: 1 useProxySync: 0 PRESSURE: 43692000 380.545 -2.05368 128.29 -2.05368 -70.139 -184.709 128.29 -184.709 143.289 GPRESSURE: 43692000 319.898 129.386 196.515 -42.0566 -17.2072 -4.0455 -32.4828 -160.483 169.452 PRESSAVG: 43692000 -31.4315 14.4051 47.1237 14.4051 114.171 16.5913 47.1237 16.5913 13.7503 GPRESSAVG: 43692000 -34.6923 16.4413 47.2877 14.8858 114.637 16.3341 46.0538 18.1103 14.9127 TIMING: 43692000 CPU: 23486.6, 0.00845855/step Wall: 23486.6, 0.00845855/step, 14.8213 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43692000 1853.4264 10347.8201 6810.1548 96.8699 -67787.6574 -586.2571 0.0000 0.0000 21874.6383 -27391.0050 309.1216 -49265.6432 -27220.0054 309.7929 151.2317 157.3808 311175.2137 32.1631 31.6191 PRESSURE: 43692500 372.926 -192.055 -51.5069 -192.055 172.843 166.173 -51.5069 166.173 -640.093 GPRESSURE: 43692500 321.908 -279.756 -109.846 -61.0947 256.116 167.284 56.2175 46.5472 -560.087 PRESSAVG: 43692500 -25.8828 -10.8077 57.7527 -10.8077 21.6609 -93.7963 57.7527 -93.7963 11.3394 GPRESSAVG: 43692500 -24.6737 -11.3416 57.8625 -12.4271 23.3614 -94.215 58.2522 -93.1534 9.0948 TIMING: 43692500 CPU: 23490.9, 0.00840806/step Wall: 23490.9, 0.00840806/step, 14.7316 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43692500 1881.2419 10375.8765 6873.8453 72.0302 -67795.3667 -652.0451 0.0000 0.0000 22136.8963 -27107.5217 312.8277 -49244.4179 -26936.2241 310.5380 -31.4415 5.9788 310982.5613 2.3725 2.5942 PRESSURE: 43693000 194.595 -36.1324 -14.1896 -36.1324 -139.614 -17.2406 -14.1896 -17.2406 -244.841 GPRESSURE: 43693000 219.705 50.04 -44.7261 -83.1361 -65.6638 -129 -150.91 129.939 -277.679 PRESSAVG: 43693000 14.107 -8.41693 55.2438 -8.41693 -7.88072 -36.0062 55.2438 -36.0062 31.0051 GPRESSAVG: 43693000 14.9529 -7.8268 54.5394 -9.14319 -7.46453 -35.6425 55.2694 -35.5951 29.7643 TIMING: 43693000 CPU: 23495.1, 0.00842682/step Wall: 23495.1, 0.00842682/step, 14.7633 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43693000 1940.5956 10298.3376 6861.1320 72.8034 -67794.6436 -591.3177 0.0000 0.0000 21912.7485 -27300.3441 309.6601 -49213.0926 -27119.6236 310.7794 -63.2865 -41.2126 310519.0056 12.4104 12.4176 LDB: ============= START OF LOAD BALANCING ============== 23498.1 LDB: ============== END OF LOAD BALANCING =============== 23498.1 LDB: =============== DONE WITH MIGRATION ================ 23498.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23498.5 LDB: Largest compute 144 load 0.039565 is 13.3% of average load 0.297686 LDB: Average compute 0.010227 is 3.4% of average load 0.297686 LDB: TIME 23498.5 LOAD: AVG 0.297686 MAX 0.32373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23498.5 LOAD: AVG 0.297686 MAX 0.32373 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23498.5 LOAD: AVG 0.297686 MAX 0.313508 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23498.5 LDB: =============== DONE WITH MIGRATION ================ 23498.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43693500 175.763 150.478 163.771 150.478 -124.279 -284.028 163.771 -284.028 252.376 GPRESSURE: 43693500 228.894 224.329 161.193 324.647 -98.7229 -336.053 201.096 -96.7352 162.015 PRESSAVG: 43693500 -29.8914 -40.5918 73.1281 -40.5918 3.16172 -24.154 73.1281 -24.154 5.98594 GPRESSAVG: 43693500 -29.9064 -39.466 72.195 -42.6308 0.223349 -24.1017 72.4906 -25.005 6.34856 TIMING: 43693500 CPU: 23499.3, 0.00843458/step Wall: 23499.3, 0.00843458/step, 14.7757 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43693500 1891.5977 10491.6833 6877.3986 85.2440 -67680.2145 -727.6963 0.0000 0.0000 22055.4365 -27006.5507 311.6765 -49061.9872 -26839.9614 310.6325 101.2867 97.3952 311364.1817 -6.9146 -7.7782 PRESSURE: 43694000 -533.39 -64.8268 -300.571 -64.8268 -148.217 155.712 -300.571 155.712 182.994 GPRESSURE: 43694000 -469.951 -99.0534 -295.208 -91.83 -180.622 306.874 -247.042 41.5935 264.572 PRESSAVG: 43694000 -46.2746 -56.399 30.0256 -56.399 103.764 -2.93254 30.0256 -2.93254 6.26714 GPRESSAVG: 43694000 -45.3253 -54.7963 28.6487 -56.3282 103.425 -3.3989 29.5875 -1.99409 5.05055 TIMING: 43694000 CPU: 23503.5, 0.00834967/step Wall: 23503.5, 0.00834967/step, 14.6258 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43694000 1887.6857 10351.2894 6873.7722 79.4673 -67596.5628 -673.5316 0.0000 0.0000 22034.8244 -27043.0553 311.3852 -49077.8797 -26880.6879 311.9709 -166.2042 -128.6669 311857.4440 21.2522 21.0502 PRESSURE: 43694500 -356.967 4.65626 230.041 4.65626 57.4265 -119.98 230.041 -119.98 22.8821 GPRESSURE: 43694500 -429.761 71.4962 234.09 26.4633 82.7665 23.4515 312.889 -72.6763 96.9066 PRESSAVG: 43694500 -81.7754 39.6799 -22.5758 39.6799 41.8954 -22.1467 -22.5758 -22.1467 19.5002 GPRESSAVG: 43694500 -80.4655 40.0187 -24.8121 38.0051 42.1419 -21.7379 -25.1384 -22.1593 18.0511 TIMING: 43694500 CPU: 23507.7, 0.00839607/step Wall: 23507.7, 0.00839607/step, 14.706 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43694500 1878.9497 10278.5887 6866.4388 77.3322 -67620.0087 -775.3142 0.0000 0.0000 21916.0731 -27377.9404 309.7071 -49294.0135 -27198.9412 310.1010 -92.2195 -83.3626 311367.9938 -6.7932 -6.7575 LDB: ============= START OF LOAD BALANCING ============== 23511.6 LDB: ============== END OF LOAD BALANCING =============== 23511.6 LDB: =============== DONE WITH MIGRATION ================ 23511.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23511.9 LDB: Largest compute 754 load 0.044053 is 14.9% of average load 0.296415 LDB: Average compute 0.010211 is 3.4% of average load 0.296415 LDB: TIME 23511.9 LOAD: AVG 0.296415 MAX 0.317659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23511.9 LOAD: AVG 0.296415 MAX 0.317659 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23511.9 LOAD: AVG 0.296415 MAX 0.312549 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23511.9 LDB: =============== DONE WITH MIGRATION ================ 23511.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43695000 WRITING COORDINATES TO RESTART FILE AT STEP 43695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43695000 175.818 -22.7399 213.571 -22.7399 -447.886 -179.801 213.571 -179.801 548.714 GPRESSURE: 43695000 243.915 63.3888 191.814 -38.4386 -286.599 -133.133 242.49 -218.197 355.774 PRESSAVG: 43695000 46.4491 -24.1073 29.4953 -24.1073 -44.1123 -28.7048 29.4953 -28.7048 21.7366 GPRESSAVG: 43695000 45.981 -23.6314 29.5697 -22.3547 -42.6553 -28.0759 30.4901 -28.9063 20.4803 TIMING: 43695000 CPU: 23511.9, 0.00841801/step Wall: 23511.9, 0.00841801/step, 14.7432 hours remaining, 3845.140625 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: 43695000 1897.3221 10352.2347 6833.2269 90.1912 -67929.1854 -569.2046 0.0000 0.0000 21906.5383 -27418.8767 309.5724 -49325.4150 -27247.9324 309.9115 92.2154 104.3633 310655.7919 8.0245 7.9353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43695000 PRESSURE: 43695500 344.391 354.761 122.217 354.761 460.518 -595.317 122.217 -595.317 -692.348 GPRESSURE: 43695500 284.743 284.387 94.1995 471.758 528.742 -610.072 41.6538 -404.131 -596.119 PRESSAVG: 43695500 -86.5822 -24.2271 73.8945 -24.2271 55.6813 -12.0155 73.8945 -12.0155 -9.00808 GPRESSAVG: 43695500 -84.8953 -24.9021 74.2182 -24.8025 53.8306 -12.4712 74.7138 -12.0888 -6.71544 TIMING: 43695500 CPU: 23516, 0.00834129/step Wall: 23516, 0.00834129/step, 14.6077 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43695500 1904.2135 10350.2891 6830.8400 79.5919 -68007.3303 -513.2354 0.0000 0.0000 21836.8496 -27518.7816 308.5875 -49355.6312 -27344.2435 309.7992 37.5203 72.4554 310491.5890 -13.3030 -12.5934 PRESSURE: 43696000 -149.801 -178.838 147.612 -178.838 80.6805 -403.642 147.612 -403.642 -229.327 GPRESSURE: 43696000 72.8312 13.3281 154.523 -2.02426 -136.64 -280.639 -44.8007 -590.683 -198.275 PRESSAVG: 43696000 -45.9088 7.76897 4.08206 7.76897 -13.125 -22.3284 4.08206 -22.3284 -30.0512 GPRESSAVG: 43696000 -46.7918 7.27065 3.81369 6.7892 -13.5878 -23.7448 1.18656 -20.175 -30.7695 TIMING: 43696000 CPU: 23520.2, 0.00836599/step Wall: 23520.2, 0.00836599/step, 14.6498 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43696000 1883.7053 10302.8142 6806.9574 84.4508 -67835.3235 -672.8118 0.0000 0.0000 21958.5214 -27471.6862 310.3070 -49430.2077 -27304.2206 309.8499 -99.4825 -87.3611 310069.8896 -29.6950 -30.3830 LDB: ============= START OF LOAD BALANCING ============== 23525 LDB: ============== END OF LOAD BALANCING =============== 23525 LDB: =============== DONE WITH MIGRATION ================ 23525 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23525.3 LDB: Largest compute 144 load 0.039969 is 13.4% of average load 0.298257 LDB: Average compute 0.010277 is 3.4% of average load 0.298257 LDB: TIME 23525.3 LOAD: AVG 0.298257 MAX 0.322408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23525.3 LOAD: AVG 0.298257 MAX 0.322408 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23525.3 LOAD: AVG 0.298257 MAX 0.314424 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23525.3 LDB: =============== DONE WITH MIGRATION ================ 23525.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43696500 367.104 -579.154 -218.78 -579.154 -145.975 229.83 -218.78 229.83 434.59 GPRESSURE: 43696500 351.931 -532.333 -340.607 -493.744 -72.5189 273.691 -348.957 35.8473 410.438 PRESSAVG: 43696500 41.8874 -17.6073 9.94812 -17.6073 36.272 26.2922 9.94812 26.2922 -8.52446 GPRESSAVG: 43696500 43.3771 -17.1096 9.38085 -18.8925 35.9736 25.028 10.1415 25.4105 -8.37449 TIMING: 43696500 CPU: 23524.4, 0.00842567/step Wall: 23524.4, 0.00842567/step, 14.7531 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43696500 1842.1488 10204.2258 6853.7062 90.8842 -67832.3277 -646.5796 0.0000 0.0000 21916.4502 -27571.4921 309.7124 -49487.9423 -27402.3517 309.4439 218.5728 229.9502 310011.9526 23.2116 23.6587 PRESSURE: 43697000 -899.562 -273.224 209.308 -273.224 -659.157 185.165 209.308 185.165 -237.721 GPRESSURE: 43697000 -895.599 -418.158 186.531 -186.041 -687.563 392.801 254.874 84.6105 -152.034 PRESSAVG: 43697000 -10.7977 -25.2154 55.255 -25.2154 -28.2012 -72.3476 55.255 -72.3476 27.5129 GPRESSAVG: 43697000 -10.5336 -26.0205 55.8988 -26.4396 -25.3189 -73.2894 55.1687 -72.3791 25.6689 TIMING: 43697000 CPU: 23528.6, 0.00838998/step Wall: 23528.6, 0.00838998/step, 14.6895 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43697000 1848.1101 10329.1960 6866.0915 79.6972 -67641.0091 -808.0909 0.0000 0.0000 22103.3872 -27222.6180 312.3541 -49326.0052 -27056.3939 310.1010 -598.8134 -578.3988 309910.7658 -3.8287 -3.3945 PRESSURE: 43697500 159.456 -208.032 140.06 -208.032 -142.751 21.1833 140.06 21.1833 510.004 GPRESSURE: 43697500 185.601 -130.815 95.6867 -257.035 -158.655 27.7654 -131.774 23.0497 477.484 PRESSAVG: 43697500 36.9839 -16.9402 51.2291 -16.9402 1.13617 8.42615 51.2291 8.42615 -10.4927 GPRESSAVG: 43697500 37.1517 -15.9619 49.4727 -15.8828 -0.15762 7.52941 51.1833 5.38373 -9.654 TIMING: 43697500 CPU: 23532.8, 0.00840121/step Wall: 23532.8, 0.00840121/step, 14.7079 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43697500 1854.5143 10299.9397 6867.0164 74.5993 -67714.1256 -500.2770 0.0000 0.0000 21829.0992 -27289.2337 308.4780 -49118.3329 -27117.7757 310.5666 175.5699 168.1436 311641.2166 9.2091 9.1134 LDB: ============= START OF LOAD BALANCING ============== 23538.4 LDB: ============== END OF LOAD BALANCING =============== 23538.4 LDB: =============== DONE WITH MIGRATION ================ 23538.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23538.7 LDB: Largest compute 1092 load 0.039127 is 13.2% of average load 0.296668 LDB: Average compute 0.010221 is 3.4% of average load 0.296668 LDB: TIME 23538.7 LOAD: AVG 0.296668 MAX 0.318029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23538.7 LOAD: AVG 0.296668 MAX 0.318029 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23538.7 LOAD: AVG 0.296668 MAX 0.312582 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23538.8 LDB: =============== DONE WITH MIGRATION ================ 23538.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43698000 281.755 -207.978 -206.11 -207.978 812.014 326.052 -206.11 326.052 -120.367 GPRESSURE: 43698000 356.893 -383.426 42.3435 -141.496 677.096 350.681 -253.195 145.498 55.117 PRESSAVG: 43698000 49.8309 -32.7632 -4.33385 -32.7632 18.6452 23.7002 -4.33385 23.7002 3.59435 GPRESSAVG: 43698000 51.7885 -32.8205 -1.72659 -32.3753 17.4225 24.2204 -3.62472 25.3636 5.32381 TIMING: 43698000 CPU: 23537, 0.00839171/step Wall: 23537, 0.00839171/step, 14.6902 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43698000 1820.1944 10394.8852 6876.1806 70.7381 -67683.4959 -706.7078 0.0000 0.0000 21811.5028 -27416.7026 308.2294 -49228.2054 -27260.6550 309.4150 324.4675 363.0354 310959.9622 24.0235 24.8449 PRESSURE: 43698500 -440.649 -148.524 41.8544 -148.524 -814.992 7.09554 41.8544 7.09554 380.452 GPRESSURE: 43698500 -388.243 -59.9708 -101.919 -112.466 -713.055 -32.2043 -144.263 -44.6424 229.765 PRESSAVG: 43698500 54.1882 8.28605 26.4035 8.28605 -19.8066 6.23474 26.4035 6.23474 6.83984 GPRESSAVG: 43698500 53.3683 8.37732 25.7004 7.95028 -19.4279 7.04417 25.6462 6.70508 7.97332 TIMING: 43698500 CPU: 23541.2, 0.00837936/step Wall: 23541.2, 0.00837936/step, 14.6674 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43698500 1878.5149 10341.8770 6930.7594 92.8815 -67652.6358 -614.6218 0.0000 0.0000 21940.0764 -27083.1485 310.0463 -49023.2249 -26912.6487 310.3120 -291.7297 -290.5110 311779.9602 13.7405 13.9712 PRESSURE: 43699000 509.497 134.362 -7.88909 134.362 -297.86 -180.741 -7.88909 -180.741 -201.377 GPRESSURE: 43699000 504.599 33.5031 77.1922 -4.72572 -235.671 -222.261 -115.254 -83.9 -289.533 PRESSAVG: 43699000 25.7681 -15.3233 48.2616 -15.3233 -50.627 35.8119 48.2616 35.8119 4.91339 GPRESSAVG: 43699000 26.3171 -14.5744 49.6223 -14.7519 -50.6099 36.6565 49.4176 35.7062 4.51777 TIMING: 43699000 CPU: 23545.4, 0.00840303/step Wall: 23545.4, 0.00840303/step, 14.7076 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43699000 1806.9836 10278.1640 6870.4169 78.8251 -67750.6060 -475.0655 0.0000 0.0000 21907.6131 -27283.6689 309.5875 -49191.2820 -27106.0251 310.2803 3.4201 -6.8684 312639.4042 -6.6485 -6.5917 PRESSURE: 43699500 204.342 293.964 -576.221 293.964 19.9343 13.6752 -576.221 13.6752 -80.9816 GPRESSURE: 43699500 81.4326 226.856 -737.483 184.963 183.379 234.659 -551.863 32.3336 -62.2803 PRESSAVG: 43699500 73.2726 8.93179 26.3476 8.93179 -55.5778 18.7282 26.3476 18.7282 -17.8821 GPRESSAVG: 43699500 72.5247 9.68199 26.7496 8.81793 -55.4137 18.2285 26.9889 17.2288 -17.9171 TIMING: 43699500 CPU: 23549.6, 0.00841034/step Wall: 23549.6, 0.00841034/step, 14.7193 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43699500 1869.4933 10327.0808 6840.5053 91.0844 -67776.9410 -641.1775 0.0000 0.0000 21803.1714 -27486.7831 308.1116 -49289.9545 -27316.9168 309.3814 47.7650 67.5104 310840.0683 -0.0624 -0.2687 LDB: ============= START OF LOAD BALANCING ============== 23551.9 LDB: ============== END OF LOAD BALANCING =============== 23551.9 LDB: =============== DONE WITH MIGRATION ================ 23551.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23552.2 LDB: Largest compute 952 load 0.042095 is 14.2% of average load 0.296893 LDB: Average compute 0.010219 is 3.4% of average load 0.296893 LDB: TIME 23552.2 LOAD: AVG 0.296893 MAX 0.317587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23552.2 LOAD: AVG 0.296893 MAX 0.317587 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23552.2 LOAD: AVG 0.296893 MAX 0.313096 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23552.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23552.2 WRITING COORDINATES TO DCD FILE AT STEP 43700000 WRITING COORDINATES TO RESTART FILE AT STEP 43700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43700000 -432.788 -53.34 -23.6175 -53.34 -117.11 118.597 -23.6175 118.597 -262.876 GPRESSURE: 43700000 -297.848 32.0908 1.17289 -94.5519 -93.0223 208.122 -15.6369 113.28 -311.899 PRESSAVG: 43700000 21.4016 -12.0322 -33.8588 -12.0322 -63.91 24.1575 -33.8588 24.1575 -2.65122 GPRESSAVG: 43700000 21.0206 -12.4131 -35.1059 -12.0579 -64.5241 22.7762 -32.8808 24.5974 -3.11755 TIMING: 43700000 CPU: 23553.9, 0.00848055/step Wall: 23553.9, 0.00848055/step, 14.841 hours remaining, 3845.140625 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: 43700000 1882.4828 10148.3638 6866.1782 91.4634 -67698.1020 -533.7123 0.0000 0.0000 21904.6575 -27338.6686 309.5458 -49243.3260 -27166.5507 308.9536 -270.9245 -234.2566 312974.8892 -15.0532 -15.5404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43700000 PRESSURE: 43700500 31.6843 -374.279 -212.175 -374.279 -289.656 558.123 -212.175 558.123 109.118 GPRESSURE: 43700500 -1.59642 -275.868 -84.1283 -251.803 -98.6401 625.959 -229.971 440.343 -34.9182 PRESSAVG: 43700500 -5.48342 22.781 57.6038 22.781 26.1716 66.4369 57.6038 66.4369 -6.95036 GPRESSAVG: 43700500 -4.41382 22.4123 58.2198 23.5729 26.042 63.6274 56.097 65.6985 -8.00267 TIMING: 43700500 CPU: 23558.1, 0.00846489/step Wall: 23558.1, 0.00846489/step, 14.8124 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43700500 1851.0032 10155.0531 6858.0547 96.9228 -67631.1870 -542.0384 0.0000 0.0000 22016.7733 -27195.4183 311.1301 -49212.1916 -27023.7037 309.1293 -49.6177 -45.0516 311839.6585 4.5793 4.5418 PRESSURE: 43701000 -333.543 -156.262 289.405 -156.262 284.154 -101.099 289.405 -101.099 -890.953 GPRESSURE: 43701000 -212.034 -92.4528 214.153 -154.283 43.3073 -43.778 438.433 -110.629 -748.526 PRESSAVG: 43701000 7.70179 76.1423 29.4301 76.1423 -4.99195 57.5195 29.4301 57.5195 -20.0013 GPRESSAVG: 43701000 6.72395 76.1278 27.7613 75.2568 -8.256 62.621 29.4211 57.4358 -20.3222 TIMING: 43701000 CPU: 23562.3, 0.00838182/step Wall: 23562.3, 0.00838182/step, 14.6659 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43701000 1889.6539 10393.4134 6867.9773 90.7056 -67844.0847 -572.4723 0.0000 0.0000 21732.2442 -27442.5626 307.1093 -49174.8068 -27269.1766 309.1123 -313.4475 -305.7510 311752.2825 -5.7638 -7.2848 LDB: ============= START OF LOAD BALANCING ============== 23565.3 LDB: ============== END OF LOAD BALANCING =============== 23565.3 LDB: =============== DONE WITH MIGRATION ================ 23565.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23565.7 LDB: Largest compute 754 load 0.040354 is 13.6% of average load 0.295763 LDB: Average compute 0.010175 is 3.4% of average load 0.295763 LDB: TIME 23565.7 LOAD: AVG 0.295763 MAX 0.315318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23565.7 LOAD: AVG 0.295763 MAX 0.315318 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23565.7 LOAD: AVG 0.295763 MAX 0.311607 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23565.7 LDB: =============== DONE WITH MIGRATION ================ 23565.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43701500 94.3114 463.373 -94.6255 463.373 -521.494 -35.9858 -94.6255 -35.9858 361.808 GPRESSURE: 43701500 148.454 290.878 -99.2186 445.813 -375.225 36.8474 -118.158 -21.4383 192.729 PRESSAVG: 43701500 9.53179 60.3916 21.0964 60.3916 32.3778 39.8026 21.0964 39.8026 14.182 GPRESSAVG: 43701500 8.79608 61.0639 21.8639 61.272 35.3014 38.8895 23.1989 40.8132 12.7235 TIMING: 43701500 CPU: 23566.5, 0.00840891/step Wall: 23566.5, 0.00840891/step, 14.7121 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43701500 1903.0069 10253.7275 6903.0013 75.5933 -67817.7782 -600.9012 0.0000 0.0000 21847.2327 -27436.1176 308.7343 -49283.3503 -27264.8082 308.9664 -21.7915 -11.3472 310860.3425 18.6972 18.9403 PRESSURE: 43702000 238.862 59.9716 216.963 59.9716 -366.654 -454.68 216.963 -454.68 -218.909 GPRESSURE: 43702000 264.31 66.567 200.159 117.048 -446.844 -276.879 212.381 -127.417 -89.5413 PRESSAVG: 43702000 28.1677 74.9867 -12.7517 74.9867 38.7154 17.1547 -12.7517 17.1547 0.643493 GPRESSAVG: 43702000 28.0112 76.3054 -14.5372 74.7624 37.9378 17.2527 -12.3498 16.8955 0.978854 TIMING: 43702000 CPU: 23570.7, 0.0083822/step Wall: 23570.7, 0.0083822/step, 14.6642 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43702000 1843.5755 10239.7083 6849.9365 75.0199 -67929.8716 -652.3872 0.0000 0.0000 21848.8846 -27725.1341 308.7576 -49574.0187 -27546.8661 308.9447 -115.5671 -90.6917 311073.9099 22.5089 22.3093 PRESSURE: 43702500 -379.508 197.918 2.7068 197.918 246.946 -293.264 2.7068 -293.264 -254.092 GPRESSURE: 43702500 -282.724 176.834 25.8757 126.033 209.694 -370.383 284.702 -181.174 -233.302 PRESSAVG: 43702500 4.29069 -55.2851 -22.428 -55.2851 -48.804 10.7267 -22.428 10.7267 -21.8914 GPRESSAVG: 43702500 4.65912 -54.1498 -22.067 -54.9905 -48.1804 8.02632 -23.4148 11.3005 -22.4523 TIMING: 43702500 CPU: 23574.9, 0.00837119/step Wall: 23574.9, 0.00837119/step, 14.6438 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43702500 1819.4769 10346.6385 6801.1107 81.5406 -67872.0618 -516.5259 0.0000 0.0000 21804.2461 -27535.5749 308.1268 -49339.8210 -27376.5583 307.2370 -128.8848 -102.1109 311359.7793 -22.1349 -21.9912 LDB: ============= START OF LOAD BALANCING ============== 23578.8 LDB: ============== END OF LOAD BALANCING =============== 23578.8 LDB: =============== DONE WITH MIGRATION ================ 23578.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23579.1 LDB: Largest compute 952 load 0.041438 is 14.0% of average load 0.296470 LDB: Average compute 0.010196 is 3.4% of average load 0.296470 LDB: TIME 23579.1 LOAD: AVG 0.29647 MAX 0.317559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23579.1 LOAD: AVG 0.29647 MAX 0.317559 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23579.1 LOAD: AVG 0.29647 MAX 0.312694 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23579.1 LDB: =============== DONE WITH MIGRATION ================ 23579.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43703000 -292.691 -411.845 -79.1226 -411.845 -415.967 17.2701 -79.1226 17.2701 -314.157 GPRESSURE: 43703000 -422.66 -137.296 -230.141 -315.629 -320.913 82.3314 -5.73721 -86.6368 -257.771 PRESSAVG: 43703000 89.9113 -47.7141 -55.2164 -47.7141 -61.8446 -31.9685 -55.2164 -31.9685 -21.773 GPRESSAVG: 43703000 89.5819 -46.4333 -58.5754 -48.3896 -61.2666 -30.2241 -53.8153 -32.8181 -22.7818 TIMING: 43703000 CPU: 23579.1, 0.00839719/step Wall: 23579.1, 0.0083972/step, 14.6881 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43703000 1921.4896 10233.4773 6856.8577 76.0955 -67870.1917 -471.2126 0.0000 0.0000 21739.0798 -27514.4044 307.2059 -49253.4841 -27341.5772 309.2335 -340.9385 -333.7813 311689.0318 2.0979 1.8445 PRESSURE: 43703500 -120.695 -243.987 144.287 -243.987 59.7844 -150.028 144.287 -150.028 -515.757 GPRESSURE: 43703500 17.4492 -402.654 125.108 -116.223 -109.213 -149.229 -54.661 -162.931 -380.256 PRESSAVG: 43703500 10.8864 34.8758 -21.7199 34.8758 -23.2073 30.5765 -21.7199 30.5765 8.1912 GPRESSAVG: 43703500 11.7187 33.3843 -18.0539 35.6209 -23.5685 30.4408 -20.2879 28.2465 7.47638 TIMING: 43703500 CPU: 23583.3, 0.00837943/step Wall: 23583.3, 0.00837943/step, 14.6559 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43703500 1880.5554 10431.9617 6864.9934 90.6699 -68010.2562 -564.0338 0.0000 0.0000 21846.5141 -27459.5954 308.7241 -49306.1095 -27290.3881 309.0077 -192.2225 -157.3398 311050.1015 -1.3766 -1.4578 PRESSURE: 43704000 -350.425 -50.6185 61.7579 -50.6185 204.831 60.5142 61.7579 60.5142 247.48 GPRESSURE: 43704000 -385.912 41.2236 57.4841 111.342 214.134 56.5499 7.86087 121.268 273.09 PRESSAVG: 43704000 65.4614 -10.6049 -40.3462 -10.6049 -35.8712 63.6661 -40.3462 63.6661 26.0561 GPRESSAVG: 43704000 64.2337 -9.89559 -37.3442 -9.25564 -35.7381 61.3873 -44.8295 64.2623 25.7798 TIMING: 43704000 CPU: 23587.5, 0.00840692/step Wall: 23587.5, 0.00840692/step, 14.7028 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43704000 1803.2897 10271.7638 6806.6771 81.1801 -67736.7670 -581.9921 0.0000 0.0000 21830.7904 -27525.0579 308.5019 -49355.8484 -27353.1488 308.3966 33.9620 33.7706 310841.2114 18.5488 18.0918 LDB: ============= START OF LOAD BALANCING ============== 23592.2 LDB: ============== END OF LOAD BALANCING =============== 23592.2 LDB: =============== DONE WITH MIGRATION ================ 23592.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23592.5 LDB: Largest compute 134 load 0.039458 is 13.3% of average load 0.296839 LDB: Average compute 0.010210 is 3.4% of average load 0.296839 LDB: TIME 23592.5 LOAD: AVG 0.296839 MAX 0.324516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23592.5 LOAD: AVG 0.296839 MAX 0.324516 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23592.5 LOAD: AVG 0.296839 MAX 0.31308 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23592.5 LDB: =============== DONE WITH MIGRATION ================ 23592.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43704500 376.477 -257.428 -63.4873 -257.428 -345.978 -464.938 -63.4873 -464.938 164.029 GPRESSURE: 43704500 535.776 -239.365 -182.863 -410.369 -313.836 -398.116 182.953 -259.156 39.0034 PRESSAVG: 43704500 46.2664 53.983 36.6503 53.983 2.37779 5.26513 36.6503 5.26513 -26.9294 GPRESSAVG: 43704500 46.035 53.5027 34.5871 50.623 0.863497 5.41371 38.4136 4.10123 -26.1836 TIMING: 43704500 CPU: 23591.7, 0.00840351/step Wall: 23591.7, 0.00840351/step, 14.6956 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43704500 1874.4104 10328.5337 6922.0090 76.0577 -68042.3550 -363.8399 0.0000 0.0000 21983.2061 -27221.9781 310.6558 -49205.1842 -27047.1819 309.4665 64.8428 86.9810 310872.6312 7.2383 6.9050 WRITING COORDINATES TO DCD FILE AT STEP 43705000 WRITING COORDINATES TO RESTART FILE AT STEP 43705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43705000 115.452 -8.97605 -251.421 -8.97605 423.176 -28.8786 -251.421 -28.8786 -261.146 GPRESSURE: 43705000 117.945 206.493 -221.938 -136.144 480.512 -13.7294 -102.215 -14.0538 -236.809 PRESSAVG: 43705000 -23.2347 44.0908 -12.5798 44.0908 -39.3096 -27.8045 -12.5798 -27.8045 -8.31975 GPRESSAVG: 43705000 -22.1619 42.9802 -12.5971 43.2792 -38.7809 -26.446 -12.032 -27.5515 -8.8644 TIMING: 43705000 CPU: 23595.9, 0.00842001/step Wall: 23595.9, 0.00842001/step, 14.7233 hours remaining, 3845.140625 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: 43705000 1850.5309 10426.1753 6869.0471 88.2619 -67938.5732 -484.1353 0.0000 0.0000 21769.7261 -27418.9673 307.6390 -49188.6934 -27250.4929 310.8361 92.4939 120.5493 312281.4397 -23.6214 -23.2691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43705000 PRESSURE: 43705500 348.308 -128.338 28.994 -128.338 237.124 -119.561 28.994 -119.561 -9.76907 GPRESSURE: 43705500 315.89 -5.13971 126.358 -271.449 393.538 -67.1494 -41.3847 -115.688 -100.915 PRESSAVG: 43705500 -20.8516 29.4111 7.71036 29.4111 1.12215 12.9825 7.71036 12.9825 8.52984 GPRESSAVG: 43705500 -23.0969 28.7912 5.83437 31.9752 -0.0355734 13.8007 6.25274 15.588 9.25183 TIMING: 43705500 CPU: 23600.1, 0.00839224/step Wall: 23600.1, 0.00839224/step, 14.6736 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43705500 1811.0582 10321.5809 6826.0302 88.3399 -67966.2199 -504.5370 0.0000 0.0000 22063.2991 -27360.4486 311.7876 -49423.7477 -27180.3399 309.6258 191.8876 202.8378 311750.6400 -3.7332 -4.6269 LDB: ============= START OF LOAD BALANCING ============== 23605.7 LDB: ============== END OF LOAD BALANCING =============== 23605.7 LDB: =============== DONE WITH MIGRATION ================ 23605.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23606 LDB: Largest compute 754 load 0.039323 is 13.3% of average load 0.296301 LDB: Average compute 0.010184 is 3.4% of average load 0.296301 LDB: TIME 23606 LOAD: AVG 0.296301 MAX 0.324368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23606 LOAD: AVG 0.296301 MAX 0.324368 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23606 LOAD: AVG 0.296301 MAX 0.312505 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23606 LDB: =============== DONE WITH MIGRATION ================ 23606 Info: useSync: 1 useProxySync: 0 PRESSURE: 43706000 270.886 -185.672 61.2049 -185.672 184.659 69.7097 61.2049 69.7097 35.1006 GPRESSURE: 43706000 198.84 -147.376 168.839 -138.222 199.086 -88.8142 29.9927 153.732 135.136 PRESSAVG: 43706000 -14.0413 -13.5157 -48.1699 -13.5157 -4.39934 24.2547 -48.1699 24.2547 52.9999 GPRESSAVG: 43706000 -14.9166 -14.4272 -48.8253 -15.2298 -2.47658 24.8305 -49.8791 23.1383 52.2917 TIMING: 43706000 CPU: 23604.3, 0.0084239/step Wall: 23604.3, 0.0084239/step, 14.7278 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43706000 1830.3838 10416.8046 6879.2615 88.8594 -67686.6161 -669.9578 0.0000 0.0000 21873.8567 -27267.4079 309.1105 -49141.2646 -27097.7054 310.6616 163.5485 177.6870 311239.2876 11.5198 11.6328 PRESSURE: 43706500 240.387 360.714 -1.02753 360.714 6.42923 25.0764 -1.02753 25.0764 -580.695 GPRESSURE: 43706500 124.122 286.978 -14.6546 357.74 64.3333 -29.7479 -52.1576 -168.997 -499.321 PRESSAVG: 43706500 -1.59043 34.8304 -43.3526 34.8304 -28.0444 -1.03385 -43.3526 -1.03385 15.661 GPRESSAVG: 43706500 -0.0585246 34.9514 -42.7156 32.264 -30.2223 -0.621773 -40.937 -0.214993 14.6416 TIMING: 43706500 CPU: 23608.5, 0.00838371/step Wall: 23608.5, 0.00838371/step, 14.6564 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43706500 1847.6414 10461.3391 6844.7073 72.1636 -67975.5218 -605.5533 0.0000 0.0000 22188.9833 -27166.2406 313.5637 -49355.2238 -26994.0147 310.9418 -111.2930 -103.6219 310679.6033 -4.6579 -5.2131 PRESSURE: 43707000 898.537 441.808 332.496 441.808 46.2913 -41.017 332.496 -41.017 510.842 GPRESSURE: 43707000 704.187 424.859 75.7147 516.177 316.119 41.1146 403.077 -113.596 433.864 PRESSAVG: 43707000 4.03367 51.679 33.7733 51.679 -27.4729 -56.0138 33.7733 -56.0138 20.473 GPRESSAVG: 43707000 2.8752 51.9004 34.2076 50.5674 -25.8462 -58.1856 32.1531 -55.7636 22.7563 TIMING: 43707000 CPU: 23612.7, 0.00846071/step Wall: 23612.7, 0.00846071/step, 14.7898 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43707000 1857.7709 10427.2947 6798.9255 103.5728 -67965.2356 -449.8521 0.0000 0.0000 21871.5457 -27355.9781 309.0779 -49227.5238 -27183.6060 310.6441 485.2234 484.7230 311781.1661 -0.9887 -0.0716 PRESSURE: 43707500 -256.327 209.922 -21.2325 209.922 -693.864 -214.812 -21.2325 -214.812 -639.419 GPRESSURE: 43707500 -279.47 257.947 54.6619 314.933 -630.138 -296.974 -130.817 -36.6809 -565.829 PRESSAVG: 43707500 13.9008 -18.4089 -19.6707 -18.4089 -20.3747 -49.7924 -19.6707 -49.7924 15.6111 GPRESSAVG: 43707500 15.8817 -18.4137 -18.3458 -17.2268 -21.5374 -50.5949 -18.1049 -50.3656 16.4987 TIMING: 43707500 CPU: 23616.9, 0.00839946/step Wall: 23616.9, 0.00839946/step, 14.6816 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43707500 1791.6045 10358.8651 6863.0071 92.6467 -67768.0973 -728.4262 0.0000 0.0000 21954.9888 -27435.4114 310.2570 -49390.4002 -27258.2894 309.3150 -529.8702 -491.8122 310438.7161 3.0457 3.6143 LDB: ============= START OF LOAD BALANCING ============== 23619.1 LDB: ============== END OF LOAD BALANCING =============== 23619.1 LDB: =============== DONE WITH MIGRATION ================ 23619.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23619.5 LDB: Largest compute 754 load 0.041924 is 14.1% of average load 0.297205 LDB: Average compute 0.010236 is 3.4% of average load 0.297205 LDB: TIME 23619.5 LOAD: AVG 0.297205 MAX 0.320743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23619.5 LOAD: AVG 0.297205 MAX 0.320743 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23619.5 LOAD: AVG 0.297205 MAX 0.313232 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23619.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23619.5 PRESSURE: 43708000 273.401 345.657 -63.5715 345.657 -430.017 129.365 -63.5715 129.365 -593.713 GPRESSURE: 43708000 232.362 256.062 21.3912 302.342 -317.533 46.8824 -157.288 170.819 -578.168 PRESSAVG: 43708000 -30.3519 42.5174 -52.0318 42.5174 -2.2011 32.2125 -52.0318 32.2125 -23.8093 GPRESSAVG: 43708000 -29.3624 41.6411 -52.2881 41.3812 -3.04036 32.7003 -53.7775 32.7432 -25.486 TIMING: 43708000 CPU: 23621.1, 0.00842267/step Wall: 23621.1, 0.00842267/step, 14.721 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43708000 1888.8721 10283.1215 6834.2766 76.8719 -67840.8281 -533.7422 0.0000 0.0000 21753.8784 -27537.5499 307.4150 -49291.4283 -27366.5014 308.7303 -250.1100 -221.1129 312466.9552 -18.7874 -19.2963 PRESSURE: 43708500 322.865 -191.733 201.858 -191.733 52.1016 -307.577 201.858 -307.577 -13.1059 GPRESSURE: 43708500 399.356 -122.388 210.56 -238.667 -40.0389 -473.989 225.298 -488.799 89.2316 PRESSAVG: 43708500 -62.7847 -40.6251 -45.9233 -40.6251 56.3521 -21.3795 -45.9233 -21.3795 -3.56131 GPRESSAVG: 43708500 -63.4464 -39.9451 -46.6582 -41.0156 56.5645 -20.1018 -46.6251 -22.5963 -3.32926 TIMING: 43708500 CPU: 23625.3, 0.0084332/step Wall: 23625.3, 0.0084332/step, 14.7382 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43708500 1840.8699 10137.7909 6823.6174 86.3958 -67931.6266 -575.3852 0.0000 0.0000 22331.2011 -27287.1367 315.5735 -49618.3378 -27106.8462 309.1320 120.6203 149.5164 309949.4751 -3.3313 -3.4037 PRESSURE: 43709000 282.531 -238.768 -416.859 -238.768 -32.5106 225.591 -416.859 225.591 657.753 GPRESSURE: 43709000 155.442 -213.574 -420.627 -232.668 133.089 312.315 -36.5656 153.047 666.274 PRESSAVG: 43709000 -3.49862 -29.0857 34.2306 -29.0857 -6.95119 -11.878 34.2306 -11.878 6.04621 GPRESSAVG: 43709000 -2.09813 -29.5288 34.7288 -29.5588 -6.23876 -12.5383 33.6261 -11.5316 6.1629 TIMING: 43709000 CPU: 23629.5, 0.00839212/step Wall: 23629.5, 0.00839212/step, 14.6652 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43709000 1916.4632 10394.6642 6849.4696 93.4188 -68023.8276 -452.1870 0.0000 0.0000 22018.5828 -27203.4162 311.1557 -49221.9990 -27035.0558 311.5107 302.5911 318.2684 310922.3130 -1.4679 -0.7247 LDB: ============= START OF LOAD BALANCING ============== 23632.6 LDB: ============== END OF LOAD BALANCING =============== 23632.6 LDB: =============== DONE WITH MIGRATION ================ 23632.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23632.9 LDB: Largest compute 952 load 0.037977 is 12.8% of average load 0.296717 LDB: Average compute 0.010217 is 3.4% of average load 0.296717 LDB: TIME 23632.9 LOAD: AVG 0.296717 MAX 0.322253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23632.9 LOAD: AVG 0.296717 MAX 0.322253 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23632.9 LOAD: AVG 0.296717 MAX 0.312855 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23632.9 LDB: =============== DONE WITH MIGRATION ================ 23633 Info: useSync: 1 useProxySync: 0 PRESSURE: 43709500 383.592 -259.892 501.99 -259.892 -312.331 82.712 501.99 82.712 -428.669 GPRESSURE: 43709500 289.822 -52.6047 436.72 -153.199 -257.176 172.094 293.919 217.415 -351.923 PRESSAVG: 43709500 1.61303 -35.2541 43.477 -35.2541 -6.86198 44.8935 43.477 44.8935 20.8211 GPRESSAVG: 43709500 2.36942 -35.8903 42.0275 -33.586 -5.81135 43.8836 46.9696 47.2125 21.706 TIMING: 43709500 CPU: 23633.7, 0.00839291/step Wall: 23633.7, 0.00839291/step, 14.6654 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43709500 1867.6791 10337.9298 6863.9081 77.4615 -67894.1090 -596.9010 0.0000 0.0000 21986.5414 -27357.4902 310.7029 -49344.0316 -27186.1297 310.6161 -119.1362 -106.4258 311598.7299 5.1907 6.0880 WRITING COORDINATES TO DCD FILE AT STEP 43710000 WRITING COORDINATES TO RESTART FILE AT STEP 43710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43710000 -129.536 21.9106 -91.1018 21.9106 -46.8957 141.977 -91.1018 141.977 437.187 GPRESSURE: 43710000 -76.3678 -91.0171 -100.061 63.5477 -146.821 -93.207 112.812 127.871 538.784 PRESSAVG: 43710000 19.7966 1.6895 -28.8416 1.6895 18.0938 41.9003 -28.8416 41.9003 -7.22855 GPRESSAVG: 43710000 19.0659 -0.254001 -28.0465 3.41358 18.5311 42.4806 -27.8216 40.9293 -8.5159 TIMING: 43710000 CPU: 23637.9, 0.00836178/step Wall: 23637.9, 0.00836178/step, 14.6099 hours remaining, 3845.140625 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: 43710000 1822.8392 10200.8483 6858.1279 83.8449 -67834.1605 -592.6565 0.0000 0.0000 22044.4679 -27416.6887 311.5215 -49461.1566 -27236.9548 309.2967 86.9184 105.1983 310722.6218 10.2206 9.6937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43710000 PRESSURE: 43710500 -367.781 -160.33 226.71 -160.33 493.218 -212.715 226.71 -212.715 -109.954 GPRESSURE: 43710500 -342.677 -259.284 316.298 -58.2709 554.394 -25.2786 99.6533 -29.2396 -97.333 PRESSAVG: 43710500 32.6512 18.5188 2.46089 18.5188 2.00358 -41.2456 2.46089 -41.2456 9.13118 GPRESSAVG: 43710500 33.1987 19.4594 2.2802 18.15 1.39763 -43.627 3.17708 -39.4574 9.23666 TIMING: 43710500 CPU: 23642.1, 0.00836569/step Wall: 23642.1, 0.00836569/step, 14.6156 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43710500 1789.2861 10252.4083 6840.3553 78.2653 -67816.7705 -679.4550 0.0000 0.0000 21930.6615 -27605.2489 309.9133 -49535.9104 -27431.7968 309.5650 5.1609 38.1279 310157.3993 14.5953 14.6110 LDB: ============= START OF LOAD BALANCING ============== 23646 LDB: ============== END OF LOAD BALANCING =============== 23646 LDB: =============== DONE WITH MIGRATION ================ 23646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23646.3 LDB: Largest compute 952 load 0.041029 is 13.8% of average load 0.296392 LDB: Average compute 0.010230 is 3.5% of average load 0.296392 LDB: TIME 23646.3 LOAD: AVG 0.296392 MAX 0.31943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23646.3 LOAD: AVG 0.296392 MAX 0.31943 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23646.3 LOAD: AVG 0.296392 MAX 0.311892 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23646.3 LDB: =============== DONE WITH MIGRATION ================ 23646.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43711000 -245.192 65.4061 -13.9055 65.4061 -1043.69 9.8578 -13.9055 9.8578 -246.295 GPRESSURE: 43711000 -515.85 7.2596 81.2423 -173.334 -894.426 -171.647 73.7673 108.93 -155.922 PRESSAVG: 43711000 26.7389 -0.612992 67.2133 -0.612992 -14.4633 -3.82528 67.2133 -3.82528 1.57206 GPRESSAVG: 43711000 27.8058 0.0162326 68.5101 -3.23117 -15.341 -3.69539 67.2469 -4.29649 4.13709 TIMING: 43711000 CPU: 23646.3, 0.00840861/step Wall: 23646.3, 0.00840861/step, 14.6894 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43711000 1932.9073 10323.3988 6866.9012 81.5537 -67888.3099 -612.4653 0.0000 0.0000 21722.1089 -27573.9054 306.9661 -49296.0143 -27408.0476 309.6394 -511.7254 -522.0658 310500.8788 4.6159 5.5340 PRESSURE: 43711500 -163.205 155.988 -4.59853 155.988 84.8431 -259.626 -4.59853 -259.626 -16.2336 GPRESSURE: 43711500 -35.0904 -42.3626 -222.937 -64.4481 -55.1863 -273.276 40.3952 -388.996 -1.71622 PRESSAVG: 43711500 36.1964 34.3762 5.91214 34.3762 8.91646 -34.085 5.91214 -34.085 26.6173 GPRESSAVG: 43711500 36.0015 32.2191 5.68506 34.376 8.35275 -34.2919 6.30361 -32.9678 25.9046 TIMING: 43711500 CPU: 23650.5, 0.0084243/step Wall: 23650.5, 0.0084243/step, 14.7156 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43711500 1891.9261 10439.4051 6861.7132 75.3578 -68244.6216 -492.5513 0.0000 0.0000 21814.0280 -27654.7428 308.2650 -49468.7707 -27496.7374 308.9628 -31.5319 -30.6643 309859.3773 23.9100 23.4196 PRESSURE: 43712000 423.847 262.494 62.4542 262.494 51.5358 70.8893 62.4542 70.8893 -212.086 GPRESSURE: 43712000 310.286 132.718 180.847 -72.7946 178.418 -153.349 210.232 179.183 -233.833 PRESSAVG: 43712000 31.1373 -16.3326 -6.28192 -16.3326 -48.8428 -28.9174 -6.28192 -28.9174 -24.7083 GPRESSAVG: 43712000 29.9093 -17.0261 -5.58458 -17.3814 -51.0663 -28.5907 -7.7584 -29.8593 -24.9213 TIMING: 43712000 CPU: 23654.7, 0.00842969/step Wall: 23654.7, 0.00842969/step, 14.7239 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43712000 1828.1415 10355.3303 6858.8749 83.7616 -68095.5921 -394.9597 0.0000 0.0000 21819.8789 -27544.5646 308.3477 -49364.4435 -27367.9509 308.6613 87.7658 84.9570 311425.5806 -14.1379 -15.3594 LDB: ============= START OF LOAD BALANCING ============== 23659.5 LDB: ============== END OF LOAD BALANCING =============== 23659.5 LDB: =============== DONE WITH MIGRATION ================ 23659.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23659.8 LDB: Largest compute 3186 load 0.040015 is 13.5% of average load 0.296494 LDB: Average compute 0.010196 is 3.4% of average load 0.296494 LDB: TIME 23659.8 LOAD: AVG 0.296494 MAX 0.322451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23659.8 LOAD: AVG 0.296494 MAX 0.322451 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23659.8 LOAD: AVG 0.296494 MAX 0.312072 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23659.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23659.8 PRESSURE: 43712500 -313.761 -283.065 41.1606 -283.065 406.402 546.166 41.1606 546.166 -916.912 GPRESSURE: 43712500 -142.446 -149.237 -34.0338 -332.044 296.332 568.292 -28.7164 418.639 -888.333 PRESSAVG: 43712500 48.6254 -77.38 -91.1842 -77.38 -8.11787 2.07864 -91.1842 2.07864 -19.6894 GPRESSAVG: 43712500 48.8005 -76.4667 -91.4094 -76.6369 -8.53926 1.42657 -91.947 4.01057 -21.6736 TIMING: 43712500 CPU: 23658.9, 0.00839713/step Wall: 23658.9, 0.00839713/step, 14.6658 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43712500 1883.7245 10444.0804 6891.9287 97.3079 -67653.2552 -667.3961 0.0000 0.0000 21984.2198 -27019.3899 310.6701 -49003.6097 -26847.3877 310.8465 -274.7569 -244.8158 312899.3489 6.9394 6.1959 PRESSURE: 43713000 -708.306 242.663 -64.1432 242.663 -215.439 -94.4999 -64.1432 -94.4999 -645.528 GPRESSURE: 43713000 -665.709 45.3213 -38.2425 86.0198 -157.834 -46.9944 -34.5593 64.7195 -620.159 PRESSAVG: 43713000 54.8855 17.0584 9.7167 17.0584 -20.0292 -27.345 9.7167 -27.345 -1.39831 GPRESSAVG: 43713000 53.6869 14.6953 10.8073 15.652 -20.1821 -25.9648 10.2383 -27.8953 -0.946679 TIMING: 43713000 CPU: 23663.1, 0.00834853/step Wall: 23663.1, 0.00834853/step, 14.5798 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43713000 1844.6647 10261.3349 6878.0260 91.8154 -67629.5557 -707.6710 0.0000 0.0000 22171.1800 -27090.2057 313.3121 -49261.3858 -26899.7712 311.0390 -523.0910 -481.2342 311600.5183 11.1526 10.8527 PRESSURE: 43713500 -90.212 313.104 -146.516 313.104 -182.261 84.9459 -146.516 84.9459 30.1797 GPRESSURE: 43713500 -209.958 177.603 29.0236 99.2328 -194.205 98.3478 -206.549 224.369 293.484 PRESSAVG: 43713500 -12.7209 39.8521 -11.6193 39.8521 -26.5912 -15.6234 -11.6193 -15.6234 3.62489 GPRESSAVG: 43713500 -12.4415 40.4836 -10.9262 42.9146 -28.9709 -16.3069 -13.2539 -11.9552 4.50968 TIMING: 43713500 CPU: 23667.3, 0.00837574/step Wall: 23667.3, 0.00837574/step, 14.6261 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43713500 1889.0491 10163.9034 6913.5903 86.7778 -67934.1630 -480.9762 0.0000 0.0000 21918.5652 -27443.2534 309.7423 -49361.8186 -27272.4155 309.8216 -80.7645 -36.8929 312115.6379 -11.8957 -12.3009 LDB: ============= START OF LOAD BALANCING ============== 23672.8 LDB: ============== END OF LOAD BALANCING =============== 23672.8 LDB: =============== DONE WITH MIGRATION ================ 23672.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23673.2 LDB: Largest compute 952 load 0.038859 is 13.1% of average load 0.295876 LDB: Average compute 0.010202 is 3.4% of average load 0.295876 LDB: TIME 23673.2 LOAD: AVG 0.295876 MAX 0.321618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23673.2 LOAD: AVG 0.295876 MAX 0.321618 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23673.2 LOAD: AVG 0.295876 MAX 0.310788 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23673.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23673.2 PRESSURE: 43714000 211.165 54.804 -183.237 54.804 -324.293 -335.463 -183.237 -335.463 -792.574 GPRESSURE: 43714000 319.153 67.1181 -96.9303 43.0913 -329.96 -108.608 -214.372 -509.147 -821.002 PRESSAVG: 43714000 -25.9488 46.9558 -2.94654 46.9558 23.1435 63.9422 -2.94654 63.9422 1.17837 GPRESSAVG: 43714000 -27.3033 45.5417 -2.21503 45.2406 24.7811 63.8214 -1.94906 62.4239 1.28618 TIMING: 43714000 CPU: 23671.5, 0.00838626/step Wall: 23671.5, 0.00838626/step, 14.6433 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43714000 1879.3543 10281.7716 6882.7122 66.0735 -68023.7075 -538.6068 0.0000 0.0000 22012.2640 -27440.1386 311.0664 -49452.4026 -27262.7345 309.4372 -301.9007 -277.2695 310253.0439 -0.5423 -0.4120 PRESSURE: 43714500 279.549 475.882 -211.499 475.882 -344.822 222.15 -211.499 222.15 -270.532 GPRESSURE: 43714500 469.938 321.243 -133.697 455.15 -568.797 96.3607 -196.223 496.56 -80.9255 PRESSAVG: 43714500 13.3731 47.594 -25.4844 47.594 -51.2952 67.0906 -25.4844 67.0906 -33.3693 GPRESSAVG: 43714500 17.8532 46.0808 -25.0124 47.9223 -53.7585 66.5861 -24.2885 66.087 -32.3374 TIMING: 43714500 CPU: 23675.7, 0.00836916/step Wall: 23675.7, 0.00836916/step, 14.6123 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43714500 1870.6788 10414.5384 6837.6644 82.1400 -67707.8007 -613.9476 0.0000 0.0000 21922.0560 -27194.6706 309.7916 -49116.7266 -27028.5707 310.5919 -111.9353 -59.9281 311459.3241 -23.7638 -22.7476 WRITING COORDINATES TO DCD FILE AT STEP 43715000 WRITING COORDINATES TO RESTART FILE AT STEP 43715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43715000 658.128 242.899 174.991 242.899 -199.549 -347.257 174.991 -347.257 -191.873 GPRESSURE: 43715000 671.883 261.991 -3.4741 53.0899 -97.7496 -163.122 203.886 -347.717 -217.022 PRESSAVG: 43715000 62.5447 78.8447 -5.19001 78.8447 -52.5004 27.6819 -5.19001 27.6819 -26.1386 GPRESSAVG: 43715000 63.7857 80.2256 -5.92723 77.5145 -52.7973 27.5229 -7.24932 28.7525 -27.965 TIMING: 43715000 CPU: 23679.9, 0.00843185/step Wall: 23679.9, 0.00843185/step, 14.7206 hours remaining, 3845.140625 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: 43715000 1872.4486 10310.9311 6852.2458 94.0118 -67788.0900 -487.0819 0.0000 0.0000 21969.6807 -27175.8540 310.4647 -49145.5346 -27000.6527 310.1736 88.9020 119.0372 310878.7603 -5.3648 -5.6589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43715000 PRESSURE: 43715500 -176.071 -104.501 47.2032 -104.501 -115.929 334.698 47.2032 334.698 117.048 GPRESSURE: 43715500 -117.53 -145.473 -8.32101 95.1455 -207.384 328.009 169.226 405.589 255.485 PRESSAVG: 43715500 27.0691 17.8519 -7.53478 17.8519 -54.016 0.295186 -7.53478 0.295186 -10.5171 GPRESSAVG: 43715500 24.2476 17.8364 -6.27102 17.5982 -53.1168 -0.54076 -6.15738 -0.627825 -10.9476 TIMING: 43715500 CPU: 23684.1, 0.00839743/step Wall: 23684.1, 0.00839743/step, 14.6593 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43715500 1858.5028 10287.4291 6925.9943 85.6595 -67656.3575 -671.0587 0.0000 0.0000 21925.0915 -27244.7389 309.8345 -49169.8304 -27076.2158 309.5880 -58.3173 -23.1428 311037.5889 -12.4880 -13.2723 LDB: ============= START OF LOAD BALANCING ============== 23686.3 LDB: ============== END OF LOAD BALANCING =============== 23686.3 LDB: =============== DONE WITH MIGRATION ================ 23686.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23686.6 LDB: Largest compute 131 load 0.039441 is 13.2% of average load 0.297689 LDB: Average compute 0.010229 is 3.4% of average load 0.297689 LDB: TIME 23686.6 LOAD: AVG 0.297689 MAX 0.31728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23686.6 LOAD: AVG 0.297689 MAX 0.31728 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23686.6 LOAD: AVG 0.297689 MAX 0.313931 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23686.6 LDB: =============== DONE WITH MIGRATION ================ 23686.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43716000 3.45779 139.005 126.709 139.005 -218.718 240.639 126.709 240.639 -80.3176 GPRESSURE: 43716000 32.6082 167.344 106.341 45.7177 -206.591 171.568 130.861 91.368 -40.0276 PRESSAVG: 43716000 70.9589 16.8687 -59.1634 16.8687 17.6542 75.8558 -59.1634 75.8558 24.2978 GPRESSAVG: 43716000 72.8156 18.739 -58.7157 16.773 18.2206 75.0009 -61.714 74.7787 24.8066 TIMING: 43716000 CPU: 23688.3, 0.00842265/step Wall: 23688.3, 0.00842265/step, 14.7022 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43716000 1883.4875 10372.9176 6845.0571 89.6564 -67919.8085 -593.4439 0.0000 0.0000 21873.8166 -27448.3171 309.1099 -49322.1338 -27275.0046 309.8945 -98.5258 -71.3368 310304.6524 37.6370 38.6143 PRESSURE: 43716500 -313.802 91.6421 39.5878 91.6421 8.3972 -32.139 39.5878 -32.139 364.555 GPRESSURE: 43716500 -188.197 -35.2859 -105.903 172.56 50.7245 -73.6234 -11.3581 24.1127 279.625 PRESSAVG: 43716500 -29.5768 44.4188 -8.88177 44.4188 -58.4627 -38.8144 -8.88177 -38.8144 11.6559 GPRESSAVG: 43716500 -27.6515 44.2214 -9.37606 45.4523 -58.0844 -35.0018 -8.08922 -39.8923 10.089 TIMING: 43716500 CPU: 23692.4, 0.00834315/step Wall: 23692.4, 0.00834315/step, 14.5623 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43716500 1889.4336 10120.1482 6775.4121 85.8383 -67801.9696 -568.1596 0.0000 0.0000 21776.2413 -27723.0556 307.7311 -49499.2969 -27550.7736 308.5933 19.7168 47.3839 311174.8528 -25.4612 -25.2156 PRESSURE: 43717000 -238.226 -89.0037 -443.767 -89.0037 -355.461 -225.627 -443.767 -225.627 -249.069 GPRESSURE: 43717000 -197.435 8.45733 -494.473 -198.256 -404.969 -214.488 -431.358 -94.3367 -190.472 PRESSAVG: 43717000 29.1168 7.58201 -14.97 7.58201 -61.3821 -23.1491 -14.97 -23.1491 -30.9805 GPRESSAVG: 43717000 26.546 6.117 -14.6425 7.6861 -59.9618 -21.9168 -16.1083 -23.0135 -30.834 TIMING: 43717000 CPU: 23696.6, 0.00835781/step Wall: 23696.6, 0.00835781/step, 14.5867 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43717000 1868.9060 10306.9251 6819.7709 81.8177 -67878.7546 -675.5632 0.0000 0.0000 21828.6226 -27648.2755 308.4713 -49476.8981 -27471.4735 308.3075 -280.9183 -264.2923 311561.9738 -21.0819 -21.4166 LDB: ============= START OF LOAD BALANCING ============== 23699.7 LDB: ============== END OF LOAD BALANCING =============== 23699.7 LDB: =============== DONE WITH MIGRATION ================ 23699.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23700 LDB: Largest compute 754 load 0.041116 is 13.8% of average load 0.297017 LDB: Average compute 0.010231 is 3.4% of average load 0.297017 LDB: TIME 23700 LOAD: AVG 0.297017 MAX 0.324271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23700 LOAD: AVG 0.297017 MAX 0.324271 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23700 LOAD: AVG 0.297017 MAX 0.313297 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23700 LDB: =============== DONE WITH MIGRATION ================ 23700 Info: useSync: 1 useProxySync: 0 PRESSURE: 43717500 257.717 -196.132 -197.034 -196.132 35.7987 -263.352 -197.034 -263.352 -194.414 GPRESSURE: 43717500 279.877 -250.981 -210.241 -310.322 161.633 -269.196 -42.974 -231.703 -297.812 PRESSAVG: 43717500 33.992 51.1461 -16.1497 51.1461 -74.713 -0.263414 -16.1497 -0.263414 23.0672 GPRESSAVG: 43717500 34.308 51.3066 -16.6021 48.8814 -75.1554 0.179343 -15.1729 0.0288625 23.0477 TIMING: 43717500 CPU: 23700.8, 0.00836302/step Wall: 23700.8, 0.00836302/step, 14.5946 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43717500 1861.9184 10274.7098 6802.4023 78.8914 -67909.6917 -588.6951 0.0000 0.0000 21995.1292 -27485.3356 310.8243 -49480.4648 -27305.6129 309.0844 33.0341 47.8989 311067.1704 -5.8846 -5.9333 PRESSURE: 43718000 -209.984 154.802 7.09442 154.802 -104.305 -82.9866 7.09442 -82.9866 327.276 GPRESSURE: 43718000 -133.263 23.4879 36.055 82.4918 -200.709 -22.3775 -29.1875 -72.1195 407.566 PRESSAVG: 43718000 -10.1785 24.5417 11.7829 24.5417 -0.172026 -38.4838 11.7829 -38.4838 -11.8836 GPRESSAVG: 43718000 -9.7974 25.8588 11.5546 24.9861 -0.735658 -37.2491 9.77941 -38.1596 -9.58046 TIMING: 43718000 CPU: 23705, 0.00838726/step Wall: 23705, 0.00838726/step, 14.6358 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43718000 1883.9686 10288.8864 6841.9231 90.9717 -67815.9356 -586.9000 0.0000 0.0000 21887.7928 -27409.2929 309.3075 -49297.0857 -27237.5072 309.7640 4.3287 24.5315 310858.5342 -7.4114 -6.7045 PRESSURE: 43718500 360.71 -142.974 222.465 -142.974 -739.315 -245.802 222.465 -245.802 357.373 GPRESSURE: 43718500 405.571 -56.2743 197.144 -193.942 -522.292 -225.602 320.545 -345.65 206.272 PRESSAVG: 43718500 43.4397 21.0132 -50.4951 21.0132 20.5872 10.1554 -50.4951 10.1554 9.46423 GPRESSAVG: 43718500 43.8677 22.3562 -53.0106 22.4487 19.5452 9.47416 -51.8421 11.2005 8.61411 TIMING: 43718500 CPU: 23709.2, 0.00840233/step Wall: 23709.2, 0.00840233/step, 14.6609 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43718500 1819.3799 10260.0774 6859.6262 74.7925 -67705.9965 -757.6278 0.0000 0.0000 21880.0562 -27569.6920 309.1981 -49449.7482 -27397.9799 309.1886 -7.0772 29.8502 310927.1142 24.4970 24.0090 LDB: ============= START OF LOAD BALANCING ============== 23713.1 LDB: ============== END OF LOAD BALANCING =============== 23713.1 LDB: =============== DONE WITH MIGRATION ================ 23713.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23713.4 LDB: Largest compute 754 load 0.045062 is 15.2% of average load 0.296921 LDB: Average compute 0.010230 is 3.4% of average load 0.296921 LDB: TIME 23713.4 LOAD: AVG 0.296921 MAX 0.320303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23713.4 LOAD: AVG 0.296921 MAX 0.320303 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23713.4 LOAD: AVG 0.296921 MAX 0.312211 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23713.5 LDB: =============== DONE WITH MIGRATION ================ 23713.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43719000 211.236 -30.4631 91.2993 -30.4631 8.84264 -197.447 91.2993 -197.447 162.12 GPRESSURE: 43719000 202.771 41.3757 42.7417 -134.473 138.796 -267.769 97.6198 -435.39 160.687 PRESSAVG: 43719000 1.24472 -28.8316 -22.7661 -28.8316 -40.8127 -23.9659 -22.7661 -23.9659 -2.31446 GPRESSAVG: 43719000 3.07869 -28.9841 -22.9133 -28.3905 -42.1822 -26.2278 -23.3789 -23.9888 -0.692361 TIMING: 43719000 CPU: 23713.4, 0.00838461/step Wall: 23713.4, 0.00838461/step, 14.6288 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43719000 1823.8740 10340.8731 6814.1239 84.4159 -67664.1033 -674.9057 0.0000 0.0000 21715.1747 -27560.5474 306.8681 -49275.7221 -27389.1673 309.0042 127.3996 167.4176 310801.7556 -13.9608 -13.2653 PRESSURE: 43719500 513.722 -23.6229 300.868 -23.6229 75.5068 -220.655 300.868 -220.655 167.274 GPRESSURE: 43719500 483.268 168.068 338.436 -2.19378 78.4188 -316.899 287.46 -224.665 223.309 PRESSAVG: 43719500 32.1221 36.3454 -54.4176 36.3454 -6.389 -14.8727 -54.4176 -14.8727 -1.54699 GPRESSAVG: 43719500 30.8041 36.3077 -55.9189 36.5858 -6.42955 -15.791 -53.6693 -15.6712 -1.68005 TIMING: 43719500 CPU: 23717.6, 0.00843355/step Wall: 23717.6, 0.00843355/step, 14.713 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43719500 1825.9304 10315.6799 6867.4389 84.5609 -68071.6880 -522.3763 0.0000 0.0000 22164.3002 -27336.1540 313.2149 -49500.4542 -27148.9484 310.1745 252.1677 261.6653 310000.6345 8.0620 7.5648 WRITING COORDINATES TO DCD FILE AT STEP 43720000 WRITING COORDINATES TO RESTART FILE AT STEP 43720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43720000 61.0445 51.8727 -161.139 51.8727 256.636 90.3691 -161.139 90.3691 -99.3901 GPRESSURE: 43720000 40.1398 -64.4973 -78.1682 59.7735 374.108 -17.5358 -472.508 29.3225 -94.3477 PRESSAVG: 43720000 117.134 32.1071 -20.0449 32.1071 -29.6471 14.3174 -20.0449 14.3174 -19.8263 GPRESSAVG: 43720000 116.185 29.1467 -19.9127 32.1962 -28.6628 13.3051 -18.5286 16.2205 -21.4823 TIMING: 43720000 CPU: 23721.8, 0.00845577/step Wall: 23721.8, 0.00845577/step, 14.7506 hours remaining, 3845.140625 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: 43720000 1894.7460 10261.2863 6823.1449 76.6412 -67842.6414 -517.3575 0.0000 0.0000 21863.6923 -27440.4883 308.9669 -49304.1806 -27270.3435 309.8314 72.7634 106.6333 311568.7876 22.5536 22.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43720000 LDB: ============= START OF LOAD BALANCING ============== 23726.6 LDB: ============== END OF LOAD BALANCING =============== 23726.6 LDB: =============== DONE WITH MIGRATION ================ 23726.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23726.9 LDB: Largest compute 754 load 0.040112 is 13.5% of average load 0.297137 LDB: Average compute 0.010229 is 3.4% of average load 0.297137 LDB: TIME 23726.9 LOAD: AVG 0.297137 MAX 0.319226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23726.9 LOAD: AVG 0.297137 MAX 0.319226 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23726.9 LOAD: AVG 0.297137 MAX 0.3132 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23726.9 LDB: =============== DONE WITH MIGRATION ================ 23726.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43720500 112.29 -123.615 566.627 -123.615 -48.5323 -240.64 566.627 -240.64 335.513 GPRESSURE: 43720500 111.304 -157.542 355.27 3.63752 -141.122 -159.02 235.661 0.304501 502.461 PRESSAVG: 43720500 32.8869 -11.0404 -56.5286 -11.0404 -10.1183 -8.59437 -56.5286 -8.59437 -22.9203 GPRESSAVG: 43720500 32.5156 -11.8934 -55.8946 -10.8746 -11.4526 -7.48635 -59.1687 -8.82588 -20.9241 TIMING: 43720500 CPU: 23726.1, 0.00844471/step Wall: 23726.1, 0.00844471/step, 14.7302 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43720500 1852.2642 10440.5045 6830.5701 82.0289 -67775.3263 -653.9775 0.0000 0.0000 21951.2905 -27272.6455 310.2048 -49223.9360 -27110.1983 309.6015 133.0901 157.5478 310910.0113 -0.0506 0.0463 PRESSURE: 43721000 441.132 64.2655 -256.729 64.2655 271.813 -25.9407 -256.729 -25.9407 483.577 GPRESSURE: 43721000 393.623 234.774 -348.851 -17.3966 423.571 -137.224 -225.002 -53.7091 372.599 PRESSAVG: 43721000 -34.1144 17.3579 -30.8261 17.3579 57.8368 -30.9445 -30.8261 -30.9445 -9.5748 GPRESSAVG: 43721000 -33.9766 19.4614 -29.7164 17.606 57.8106 -30.4545 -31.9095 -32.7552 -8.65892 TIMING: 43721000 CPU: 23730.3, 0.00845531/step Wall: 23730.3, 0.00845531/step, 14.7475 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43721000 1888.6095 10481.5576 6827.1279 90.1129 -67860.7664 -520.6372 0.0000 0.0000 21820.8650 -27273.1307 308.3617 -49093.9956 -27102.8073 311.0486 398.8408 396.5976 310260.4501 4.7159 5.0583 PRESSURE: 43721500 -495.326 424.346 -261.262 424.346 86.413 30.8001 -261.262 30.8001 536.659 GPRESSURE: 43721500 -472.569 421.076 -247.607 314.766 89.7115 85.3757 -127.815 129.009 525.199 PRESSAVG: 43721500 12.2453 23.5607 4.41176 23.5607 8.5826 26.1154 4.41176 26.1154 -11.708 GPRESSAVG: 43721500 12.9699 22.2786 3.7892 23.2865 8.64399 26.1514 4.32265 30.1595 -8.74212 TIMING: 43721500 CPU: 23734.5, 0.00842801/step Wall: 23734.5, 0.00842801/step, 14.6987 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43721500 1845.6084 10410.1913 6813.5914 76.6624 -67762.4164 -658.9527 0.0000 0.0000 21890.2693 -27385.0463 309.3424 -49275.3156 -27225.9351 311.5245 42.5819 47.4474 310984.5771 3.0400 4.2906 LDB: ============= START OF LOAD BALANCING ============== 23740.1 LDB: ============== END OF LOAD BALANCING =============== 23740.1 LDB: =============== DONE WITH MIGRATION ================ 23740.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23740.4 LDB: Largest compute 3186 load 0.042770 is 14.4% of average load 0.296152 LDB: Average compute 0.010183 is 3.4% of average load 0.296152 LDB: TIME 23740.4 LOAD: AVG 0.296152 MAX 0.322549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23740.4 LOAD: AVG 0.296152 MAX 0.322549 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23740.4 LOAD: AVG 0.296152 MAX 0.312391 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23740.4 LDB: =============== DONE WITH MIGRATION ================ 23740.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43722000 181.813 21.6509 -15.9456 21.6509 373.628 314.99 -15.9456 314.99 702.739 GPRESSURE: 43722000 241.653 114.235 -7.44797 236.938 274.694 338.229 -18.6746 358.774 727.662 PRESSAVG: 43722000 -45.1236 37.8008 -30.4788 37.8008 -1.4385 26.4528 -30.4788 26.4528 -6.10861 GPRESSAVG: 43722000 -44.0257 40.0121 -28.455 38.1894 -2.75838 26.5994 -33.6813 26.2999 -6.69149 TIMING: 43722000 CPU: 23738.7, 0.00841445/step Wall: 23738.7, 0.00841445/step, 14.6739 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43722000 1854.4003 10383.7948 6848.0956 71.0328 -68088.3442 -459.4625 0.0000 0.0000 22045.8900 -27344.5932 311.5416 -49390.4832 -27176.8139 310.2088 419.3933 414.6700 311526.6236 -17.5569 -17.8252 PRESSURE: 43722500 38.6305 -209.586 87.1698 -209.586 186.519 -376.316 87.1698 -376.316 174.465 GPRESSURE: 43722500 52.6196 -355.095 180.25 -308.738 235.488 -411.742 -52.0081 -464.68 189.909 PRESSAVG: 43722500 -29.0566 -57.1281 42.7268 -57.1281 -4.38281 30.0286 42.7268 30.0286 -14.2466 GPRESSAVG: 43722500 -29.607 -57.2824 41.037 -59.0547 -3.27469 30.8745 45.1614 28.7181 -16.4931 TIMING: 43722500 CPU: 23742.9, 0.00839271/step Wall: 23742.9, 0.00839271/step, 14.6348 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43722500 1861.9158 10295.8391 6895.5652 80.0174 -67930.5082 -646.2352 0.0000 0.0000 21724.4012 -27719.0047 306.9985 -49443.4059 -27549.6543 308.9375 133.2048 159.3388 311015.3966 -15.8954 -16.4583 PRESSURE: 43723000 541.428 109.7 -332.974 109.7 -299.073 -92.0021 -332.974 -92.0021 -192.148 GPRESSURE: 43723000 516.165 215.23 -189.002 67.3205 -189.472 70.7072 -360.724 8.32449 -183.036 PRESSAVG: 43723000 -25.948 -20.9297 60.2934 -20.9297 8.59473 29.5045 60.2934 29.5045 0.975743 GPRESSAVG: 43723000 -26.5454 -20.1813 61.0561 -20.6933 8.8833 31.7576 57.666 31.1712 -0.244697 TIMING: 43723000 CPU: 23747.1, 0.00838586/step Wall: 23747.1, 0.00838586/step, 14.6217 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43723000 1837.2289 10302.9420 6886.3525 80.5161 -67993.9975 -491.7373 0.0000 0.0000 21925.3392 -27453.3561 309.8380 -49378.6953 -27275.0303 308.7845 16.7357 47.8855 310381.7718 -5.4592 -5.9689 PRESSURE: 43723500 -0.679315 -316.783 46.9569 -316.783 103.733 -236.279 46.9569 -236.279 -51.545 GPRESSURE: 43723500 -129.109 -136.134 70.3668 -226.436 110.412 -254.495 -142.717 -40.0197 42.3396 PRESSAVG: 43723500 -24.3751 -7.13942 -5.14614 -7.13942 49.3746 -11.026 -5.14614 -11.026 -9.9847 GPRESSAVG: 43723500 -24.1859 -7.44259 -4.96703 -5.02467 48.2494 -9.995 -4.73925 -10.3628 -8.01316 TIMING: 43723500 CPU: 23751.3, 0.00839151/step Wall: 23751.3, 0.00839151/step, 14.6304 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43723500 1898.5564 10307.6987 6911.3381 93.0257 -68238.9827 -517.6450 0.0000 0.0000 21823.1253 -27722.8836 308.3936 -49546.0088 -27546.2205 308.5521 17.1695 7.8809 310866.0225 5.0049 5.3501 LDB: ============= START OF LOAD BALANCING ============== 23753.5 LDB: ============== END OF LOAD BALANCING =============== 23753.5 LDB: =============== DONE WITH MIGRATION ================ 23753.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23753.9 LDB: Largest compute 952 load 0.039780 is 13.4% of average load 0.296408 LDB: Average compute 0.010223 is 3.4% of average load 0.296408 LDB: TIME 23753.9 LOAD: AVG 0.296408 MAX 0.317488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23753.9 LOAD: AVG 0.296408 MAX 0.317488 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23753.9 LOAD: AVG 0.296408 MAX 0.312109 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23753.9 LDB: =============== DONE WITH MIGRATION ================ 23753.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43724000 182.212 -412.724 -26.6643 -412.724 179.912 314.991 -26.6643 314.991 152.936 GPRESSURE: 43724000 144.246 -249.234 -74.4916 -264.891 203.605 370.166 66.8422 332.989 249.855 PRESSAVG: 43724000 4.94853 -7.9614 -7.89359 -7.9614 13.9417 -36.7429 -7.89359 -36.7429 -1.20078 GPRESSAVG: 43724000 4.29112 -9.13554 -6.54156 -8.11931 14.5095 -37.8567 -7.19812 -35.2185 0.0705369 TIMING: 43724000 CPU: 23755.5, 0.00845803/step Wall: 23755.5, 0.00845803/step, 14.7452 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43724000 1821.6063 10301.4242 6899.8946 102.9731 -67817.1120 -702.5135 0.0000 0.0000 21813.9571 -27579.7702 308.2640 -49393.7273 -27407.1926 308.4415 171.6864 199.2354 310730.5242 5.8965 6.2904 PRESSURE: 43724500 293.211 -125.866 164.962 -125.866 15.758 -84.9375 164.962 -84.9375 -126.175 GPRESSURE: 43724500 232.896 -153.644 108.939 -105.359 260.829 -305.654 2.07322 38.3507 -240.888 PRESSAVG: 43724500 -4.57015 25.7026 32.7462 25.7026 43.6984 -30.1279 32.7462 -30.1279 -27.0279 GPRESSAVG: 43724500 -3.0873 26.3241 32.9921 25.463 40.3054 -30.3154 32.604 -32.3042 -26.8793 TIMING: 43724500 CPU: 23759.7, 0.0083188/step Wall: 23759.7, 0.0083188/step, 14.5013 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43724500 1883.2710 10281.7466 6905.0550 79.1357 -67698.4969 -640.9705 0.0000 0.0000 21907.9578 -27282.3012 309.5924 -49190.2590 -27112.5550 309.0817 60.9312 84.2789 312112.9653 4.0334 3.4463 WRITING COORDINATES TO DCD FILE AT STEP 43725000 WRITING COORDINATES TO RESTART FILE AT STEP 43725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43725000 157.082 454.594 146.904 454.594 39.8359 105.742 146.904 105.742 -249.766 GPRESSURE: 43725000 241.192 489.561 -37.6646 315.314 -15.4077 168.656 298.323 149.988 -251.018 PRESSAVG: 43725000 -5.76788 -2.37479 -60.3476 -2.37479 -3.09201 -9.71264 -60.3476 -9.71264 -3.98212 GPRESSAVG: 43725000 -7.44122 -0.550612 -61.2174 -4.70831 -0.402249 -9.96375 -60.8656 -9.9501 -4.43032 TIMING: 43725000 CPU: 23763.9, 0.00841858/step Wall: 23763.9, 0.00841858/step, 14.674 hours remaining, 3845.140625 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: 43725000 1888.2503 10320.2136 6912.5037 81.1268 -67775.9334 -468.6167 0.0000 0.0000 22041.4660 -27000.9899 311.4791 -49042.4558 -26829.7060 310.5012 -17.6159 -8.4111 312455.2072 -4.2807 -4.0913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43725000 LDB: ============= START OF LOAD BALANCING ============== 23767 LDB: ============== END OF LOAD BALANCING =============== 23767 LDB: =============== DONE WITH MIGRATION ================ 23767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23767.3 LDB: Largest compute 952 load 0.038261 is 12.9% of average load 0.296649 LDB: Average compute 0.010184 is 3.4% of average load 0.296649 LDB: TIME 23767.3 LOAD: AVG 0.296649 MAX 0.315805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23767.3 LOAD: AVG 0.296649 MAX 0.315805 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23767.3 LOAD: AVG 0.296649 MAX 0.31256 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23767.3 LDB: =============== DONE WITH MIGRATION ================ 23767.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43725500 -424.021 -24.5036 262.754 -24.5036 -404.007 113.251 262.754 113.251 168.919 GPRESSURE: 43725500 -387.445 24.5296 272.619 -73.1809 -289.69 14.7192 274.237 83.8624 60.1808 PRESSAVG: 43725500 -79.4479 -5.18097 17.0633 -5.18097 53.1587 19.5314 17.0633 19.5314 -13.9689 GPRESSAVG: 43725500 -81.0572 -6.59787 17.9759 -4.43835 54.9009 20.79 16.4658 21.954 -14.1438 TIMING: 43725500 CPU: 23768.1, 0.0084446/step Wall: 23768.1, 0.0084446/step, 14.7182 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43725500 1855.3869 10318.8860 6889.1936 92.6036 -67721.9179 -686.5767 0.0000 0.0000 22138.6644 -27113.7602 312.8526 -49252.4245 -26941.6839 310.9239 -219.7030 -205.6515 311198.6664 -13.4194 -13.4334 PRESSURE: 43726000 -384.175 135.366 -154.376 135.366 -199.931 -57.1971 -154.376 -57.1971 -238.091 GPRESSURE: 43726000 -334.945 280.335 -90.6652 -2.83355 -192.364 -82.5366 -210.178 2.39581 -230.84 PRESSAVG: 43726000 11.9203 63.3893 31.5325 63.3893 28.9578 2.75185 31.5325 2.75185 33.6102 GPRESSAVG: 43726000 12.6474 63.0179 32.0724 64.4162 28.6616 0.756776 31.5603 2.18049 34.1124 TIMING: 43726000 CPU: 23772.3, 0.00842418/step Wall: 23772.3, 0.00842418/step, 14.6815 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43726000 1845.2592 10422.2207 6871.0518 81.4927 -67500.9729 -838.2201 0.0000 0.0000 22011.9862 -27107.1824 311.0625 -49119.1686 -26940.0143 311.6096 -274.0654 -252.7162 310378.0783 24.8294 25.1405 PRESSURE: 43726500 382.531 486.695 187.341 486.695 276.429 7.90691 187.341 7.90691 187.429 GPRESSURE: 43726500 303.454 239.074 223.133 540.716 421.348 -15.9216 304.994 120.559 190.464 PRESSAVG: 43726500 47.3103 37.7944 -29.088 37.7944 -32.2941 66.8858 -29.088 66.8858 -14.0729 GPRESSAVG: 43726500 46.9896 37.7631 -28.6751 38.3637 -30.6202 66.9829 -27.6162 66.2236 -13.8243 TIMING: 43726500 CPU: 23776.6, 0.00844841/step Wall: 23776.6, 0.00844841/step, 14.7225 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43726500 1812.9703 10403.1944 6857.3129 84.5653 -67854.2831 -629.4808 0.0000 0.0000 22029.1130 -27296.6079 311.3045 -49325.7209 -27130.2448 311.2992 282.1294 305.0889 309646.8852 0.3144 0.8483 LDB: ============= START OF LOAD BALANCING ============== 23780.5 LDB: ============== END OF LOAD BALANCING =============== 23780.5 LDB: =============== DONE WITH MIGRATION ================ 23780.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23780.8 LDB: Largest compute 754 load 0.041016 is 13.8% of average load 0.297888 LDB: Average compute 0.010234 is 3.4% of average load 0.297888 LDB: TIME 23780.8 LOAD: AVG 0.297888 MAX 0.323275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23780.8 LOAD: AVG 0.297888 MAX 0.323275 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23780.8 LOAD: AVG 0.297888 MAX 0.313818 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23780.8 LDB: =============== DONE WITH MIGRATION ================ 23780.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43727000 63.4666 134.137 -230.993 134.137 -40.1771 -116.578 -230.993 -116.578 -697.815 GPRESSURE: 43727000 -218.711 308.189 -232.586 195.448 78.3129 -49.6088 -119.311 22.2156 -541.117 PRESSAVG: 43727000 -35.1272 -40.1761 -52.1532 -40.1761 -17.6789 29.3558 -52.1532 29.3558 -7.55263 GPRESSAVG: 43727000 -33.9378 -38.3652 -54.0597 -41.2841 -17.3804 30.1129 -50.3288 27.3178 -5.73845 TIMING: 43727000 CPU: 23780.8, 0.00845239/step Wall: 23780.8, 0.00845239/step, 14.7283 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43727000 1808.4748 10442.7269 6840.0732 72.8919 -68186.9766 -419.7254 0.0000 0.0000 21979.1663 -27463.3689 310.5987 -49442.5352 -27282.3735 309.3947 -224.8419 -227.1717 310781.3821 -20.1196 -19.0189 PRESSURE: 43727500 842.819 -81.9782 253.784 -81.9782 463.181 514.915 253.784 514.915 194.277 GPRESSURE: 43727500 894.871 110.481 126.176 -50.4068 535.541 585.066 193.494 339.879 99.0056 PRESSAVG: 43727500 -31.2389 71.926 19.4591 71.926 54.1422 52.084 19.4591 52.084 -0.259029 GPRESSAVG: 43727500 -31.8355 72.9561 23.148 71.4567 55.5558 50.8501 20.0894 53.0885 -0.750065 TIMING: 43727500 CPU: 23785, 0.00844535/step Wall: 23785, 0.00844535/step, 14.7148 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43727500 1841.9914 10487.7099 6825.0343 79.2422 -67993.0941 -465.0640 0.0000 0.0000 21815.8767 -27408.3037 308.2912 -49224.1804 -27243.1202 309.8071 500.0924 509.8058 309769.0265 7.5481 7.6567 PRESSURE: 43728000 239.514 -95.5594 194.422 -95.5594 397.151 209.601 194.422 209.601 603.029 GPRESSURE: 43728000 296.596 -92.777 222.784 -20.9056 362.073 166.724 170.501 451.544 647.367 PRESSAVG: 43728000 7.43937 24.7251 -20.1586 24.7251 0.166648 74.8662 -20.1586 74.8662 -12.4676 GPRESSAVG: 43728000 7.92412 23.0243 -19.9433 24.7845 0.904699 74.109 -21.2188 75.0245 -12.8154 TIMING: 43728000 CPU: 23789.2, 0.00844294/step Wall: 23789.2, 0.00844294/step, 14.7095 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43728000 1892.0246 10270.1040 6864.7040 81.7256 -67958.2428 -401.6674 0.0000 0.0000 21704.1297 -27547.2224 306.7120 -49251.3521 -27375.9408 309.7098 413.2316 435.3453 310127.3313 -1.6205 -1.3289 LDB: ============= START OF LOAD BALANCING ============== 23794 LDB: ============== END OF LOAD BALANCING =============== 23794 LDB: =============== DONE WITH MIGRATION ================ 23794 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23794.3 LDB: Largest compute 754 load 0.038059 is 12.9% of average load 0.295845 LDB: Average compute 0.010187 is 3.4% of average load 0.295845 LDB: TIME 23794.3 LOAD: AVG 0.295845 MAX 0.322009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23794.3 LOAD: AVG 0.295845 MAX 0.322009 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23794.3 LOAD: AVG 0.295845 MAX 0.311933 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23794.3 LDB: =============== DONE WITH MIGRATION ================ 23794.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43728500 260.426 82.945 -339.554 82.945 335.89 53.7942 -339.554 53.7942 288.95 GPRESSURE: 43728500 450.587 173.98 -449.399 -91.4436 122.628 123.668 -401.55 91.7169 345.833 PRESSAVG: 43728500 -58.9779 -34.4244 -38.4356 -34.4244 -30.7855 -4.70316 -38.4356 -4.70316 -7.96729 GPRESSAVG: 43728500 -59.286 -34.6132 -38.4885 -32.3511 -33.6736 -6.421 -37.4806 -3.75722 -7.65798 TIMING: 43728500 CPU: 23793.4, 0.00839016/step Wall: 23793.4, 0.00839015/step, 14.6163 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43728500 1868.4589 10355.6898 6901.1982 83.0937 -68005.0902 -485.8339 0.0000 0.0000 21975.0832 -27307.4003 310.5410 -49282.4836 -27131.0023 309.9657 295.0885 306.3495 310309.8566 -32.5769 -33.5392 PRESSURE: 43729000 -329.866 354.808 121.466 354.808 112.731 70.064 121.466 70.064 -746.369 GPRESSURE: 43729000 -434.865 311.133 20.2059 269.59 220.713 82.9251 117.654 234.17 -634.988 PRESSAVG: 43729000 -51.7051 18.3641 -8.54722 18.3641 92.9087 23.7902 -8.54722 23.7902 -26.5532 GPRESSAVG: 43729000 -52.3052 20.3015 -7.14896 17.4311 93.441 24.184 -9.09425 23.5892 -26.1984 TIMING: 43729000 CPU: 23797.7, 0.00848798/step Wall: 23797.7, 0.00848798/step, 14.7856 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43729000 1842.6210 10329.5077 6892.8181 81.9141 -67673.4810 -694.4441 0.0000 0.0000 21946.4463 -27274.6179 310.1363 -49221.0642 -27100.6795 310.6378 -321.1682 -283.0468 311568.6357 4.8834 4.9792 PRESSURE: 43729500 -260.036 -117.955 -351.293 -117.955 686.149 -45.7484 -351.293 -45.7484 718.552 GPRESSURE: 43729500 -39.1291 15.2287 -295.515 -7.55058 549.167 -150.76 -232.777 287.085 724.379 PRESSAVG: 43729500 -21.7644 15.4342 -13.4571 15.4342 25.9345 -35.2726 -13.4571 -35.2726 46.5397 GPRESSAVG: 43729500 -22.9607 13.5172 -15.7547 14.4262 26.2766 -34.7664 -13.2366 -34.1299 47.1678 TIMING: 43729500 CPU: 23801.9, 0.00840557/step Wall: 23801.9, 0.00840557/step, 14.6409 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43729500 1861.8346 10332.6873 6952.8418 82.3025 -67859.9719 -536.7733 0.0000 0.0000 21897.7551 -27269.3239 309.4482 -49167.0790 -27093.0539 310.3465 381.5550 411.4723 309750.4865 16.9033 16.8279 LDB: ============= START OF LOAD BALANCING ============== 23807.5 LDB: ============== END OF LOAD BALANCING =============== 23807.5 LDB: =============== DONE WITH MIGRATION ================ 23807.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23807.8 LDB: Largest compute 128 load 0.039782 is 13.4% of average load 0.296093 LDB: Average compute 0.010184 is 3.4% of average load 0.296093 LDB: TIME 23807.8 LOAD: AVG 0.296093 MAX 0.324705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23807.8 LOAD: AVG 0.296093 MAX 0.324705 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23807.8 LOAD: AVG 0.296093 MAX 0.311973 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23807.8 LDB: =============== DONE WITH MIGRATION ================ 23807.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43730000 WRITING COORDINATES TO RESTART FILE AT STEP 43730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43730000 -352.981 90.9254 -67.2038 90.9254 -382.403 118.182 -67.2038 118.182 526.182 GPRESSURE: 43730000 -196.643 230.511 -0.788336 157.042 -352.192 238.812 120.387 175.641 402.227 PRESSAVG: 43730000 -17.5635 -17.9788 -74.8248 -17.9788 15.2534 2.80089 -74.8248 2.80089 30.7953 GPRESSAVG: 43730000 -15.4369 -14.9579 -75.9075 -17.8973 18.2272 4.12362 -74.1201 1.77141 29.8333 TIMING: 43730000 CPU: 23806.1, 0.00851335/step Wall: 23806.1, 0.00851335/step, 14.8274 hours remaining, 3845.140625 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: 43730000 1861.8042 10383.8713 6900.7593 79.6191 -67886.5031 -456.2924 0.0000 0.0000 21861.5124 -27255.2291 308.9361 -49116.7416 -27089.4067 310.6637 -69.7338 -48.8692 311778.1056 9.4951 10.8745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43730000 PRESSURE: 43730500 146.228 75.5386 -285.179 75.5386 493.054 625.42 -285.179 625.42 259.305 GPRESSURE: 43730500 351.307 -108.622 -419.546 151.903 438.469 543.35 -243.302 561.482 215.519 PRESSAVG: 43730500 -65.6001 12.484 9.24826 12.484 60.6371 -43.0896 9.24826 -43.0896 -9.81355 GPRESSAVG: 43730500 -66.4089 10.7495 7.21 13.3409 60.6665 -44.1665 7.5215 -42.4558 -9.78809 TIMING: 43730500 CPU: 23810.3, 0.00838369/step Wall: 23810.3, 0.00838369/step, 14.6004 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43730500 1826.3646 10345.9909 6907.8241 90.6110 -68017.9347 -420.7329 0.0000 0.0000 22050.5849 -27217.2922 311.6079 -49267.8771 -27045.2715 309.9608 299.5291 335.0984 310142.4175 -4.9255 -5.1768 PRESSURE: 43731000 -151.236 49.0692 -467.834 49.0692 71.6855 204.097 -467.834 204.097 435.466 GPRESSURE: 43731000 -170.376 60.1311 -474.931 238.969 73.8165 61.0824 -392.854 113.563 492.364 PRESSAVG: 43731000 -11.0194 -14.8709 -104.695 -14.8709 63.9095 -3.09483 -104.695 -3.09483 -33.5268 GPRESSAVG: 43731000 -12.9559 -15.3154 -104.887 -17.6811 64.1005 -4.22369 -103.635 -3.9472 -33.3671 TIMING: 43731000 CPU: 23814.5, 0.0083879/step Wall: 23814.5, 0.0083879/step, 14.6066 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43731000 1846.5649 10358.5060 6891.2601 81.6417 -67989.1871 -654.0578 0.0000 0.0000 21899.4148 -27565.8575 309.4717 -49465.2722 -27390.8595 310.5811 118.6386 131.9347 310812.8112 6.4544 5.9258 PRESSURE: 43731500 -432.013 420.211 39.3914 420.211 -98.9312 -602.253 39.3914 -602.253 -445.721 GPRESSURE: 43731500 -342.739 372.932 -15.6559 507.695 -172.817 -425.136 0.953722 -764.15 -348.353 PRESSAVG: 43731500 2.60789 1.21835 -15.0514 1.21835 -23.5936 -2.29617 -15.0514 -2.29617 22.9289 GPRESSAVG: 43731500 2.80563 0.765745 -14.243 3.13183 -22.8452 -0.915642 -14.9032 -3.85027 20.5 TIMING: 43731500 CPU: 23818.7, 0.00839541/step Wall: 23818.7, 0.00839541/step, 14.6185 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43731500 1854.5291 10407.2926 6816.6306 91.7571 -67768.8814 -649.5605 0.0000 0.0000 21937.3799 -27310.8526 310.0082 -49248.2325 -27133.9256 309.6159 -325.5550 -287.9697 311544.1461 0.6477 0.1535 LDB: ============= START OF LOAD BALANCING ============== 23820.9 LDB: ============== END OF LOAD BALANCING =============== 23820.9 LDB: =============== DONE WITH MIGRATION ================ 23820.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23821.3 LDB: Largest compute 754 load 0.041331 is 14.0% of average load 0.295909 LDB: Average compute 0.010189 is 3.4% of average load 0.295909 LDB: TIME 23821.3 LOAD: AVG 0.295909 MAX 0.318737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23821.3 LOAD: AVG 0.295909 MAX 0.318737 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23821.3 LOAD: AVG 0.295909 MAX 0.311995 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23821.3 LDB: =============== DONE WITH MIGRATION ================ 23821.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43732000 114.822 131.166 -4.09525 131.166 -36.677 -177.73 -4.09525 -177.73 200.113 GPRESSURE: 43732000 311.815 -18.5793 -234.721 121.518 -25.1078 -167.123 215.149 0.9444 97.1194 PRESSAVG: 43732000 -64.5964 36.2215 -23.4299 36.2215 -1.57036 2.41151 -23.4299 2.41151 -29.1669 GPRESSAVG: 43732000 -63.9225 36.0836 -23.5619 35.83 -2.79722 2.57753 -22.984 2.37175 -29.2248 TIMING: 43732000 CPU: 23822.9, 0.00835905/step Wall: 23822.9, 0.00835905/step, 14.554 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43732000 1872.7843 10343.5698 6873.3783 88.6434 -67808.5727 -686.9684 0.0000 0.0000 21960.5081 -27356.6571 310.3350 -49317.1651 -27179.2758 309.3150 92.7527 127.9422 310400.8243 -31.7779 -31.9815 PRESSURE: 43732500 -135.503 -263.744 90.8904 -263.744 263.493 -133.081 90.8904 -133.081 -101.638 GPRESSURE: 43732500 -108.681 -326.611 155.389 -98.5117 263.872 -85.0394 151.567 -183.538 -90.8199 PRESSAVG: 43732500 -36.1072 8.09462 3.3369 8.09462 40.6982 -9.72314 3.3369 -9.72314 -1.15515 GPRESSAVG: 43732500 -35.5072 10.5254 4.6529 7.56999 42.6007 -9.70981 2.07982 -10.9838 -2.89907 TIMING: 43732500 CPU: 23827.1, 0.00833722/step Wall: 23827.1, 0.00833722/step, 14.5149 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43732500 1886.3871 10311.4225 6893.4986 80.4191 -67858.2551 -466.0110 0.0000 0.0000 21928.2135 -27224.3253 309.8787 -49152.5388 -27047.8286 309.9720 8.7841 21.4568 311709.0413 1.1453 1.3981 PRESSURE: 43733000 -6.1391 52.7496 230.558 52.7496 113.958 286.196 230.558 286.196 -471.645 GPRESSURE: 43733000 -18.8353 72.4911 285.006 8.08927 47.9576 413.708 229.928 90.6928 -315.638 PRESSAVG: 43733000 29.9218 4.25269 -38.2 4.25269 -40.1376 -50.6695 -38.2 -50.6695 11.4051 GPRESSAVG: 43733000 29.7332 5.07873 -35.484 2.84189 -40.8775 -50.1253 -40.0023 -52.8544 13.45 TIMING: 43733000 CPU: 23831.2, 0.00832382/step Wall: 23831.2, 0.00832382/step, 14.4904 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43733000 1895.8979 10429.4900 6941.5947 91.4563 -67826.6503 -623.7550 0.0000 0.0000 21998.8720 -27093.0944 310.8772 -49091.9664 -26922.0032 310.2381 -121.2754 -95.5051 310631.4454 0.3964 0.7685 LDB: ============= START OF LOAD BALANCING ============== 23834.3 LDB: ============== END OF LOAD BALANCING =============== 23834.3 LDB: =============== DONE WITH MIGRATION ================ 23834.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23834.6 LDB: Largest compute 952 load 0.037771 is 12.7% of average load 0.297975 LDB: Average compute 0.010275 is 3.4% of average load 0.297975 LDB: TIME 23834.6 LOAD: AVG 0.297975 MAX 0.31893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23834.6 LOAD: AVG 0.297975 MAX 0.31893 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23834.6 LOAD: AVG 0.297975 MAX 0.313691 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23834.6 LDB: =============== DONE WITH MIGRATION ================ 23834.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43733500 -261.897 102.107 -376.003 102.107 353.306 -35.2679 -376.003 -35.2679 -280.26 GPRESSURE: 43733500 -303.524 265.118 -303.165 -88.5172 436.15 14.9301 -392.203 -205.427 -272.119 PRESSAVG: 43733500 -10.3986 6.17153 -76.1082 6.17153 -18.5497 10.3203 -76.1082 10.3203 -17.4646 GPRESSAVG: 43733500 -9.4113 9.94854 -77.0626 5.23964 -16.215 10.5335 -75.6188 9.57654 -18.2417 TIMING: 43733500 CPU: 23835.4, 0.00843198/step Wall: 23835.4, 0.00843198/step, 14.6775 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43733500 1859.0579 10282.1353 6918.2832 79.7469 -67814.5521 -534.6554 0.0000 0.0000 21965.5710 -27244.4132 310.4066 -49209.9842 -27075.7497 310.6994 -62.9503 -46.4978 311358.5766 -15.4710 -14.6227 PRESSURE: 43734000 1281.32 218.644 -221.123 218.644 1122.34 80.0958 -221.123 80.0958 604.149 GPRESSURE: 43734000 1362.96 134.047 -281.603 -69.3405 1080.64 288.511 -246.355 -24.7546 606.877 PRESSAVG: 43734000 -0.0734264 33.7837 -72.774 33.7837 4.17608 58.5197 -72.774 58.5197 25.6364 GPRESSAVG: 43734000 1.53678 33.1485 -71.6249 34.6171 1.62198 57.5904 -71.7377 58.5055 24.8073 TIMING: 43734000 CPU: 23839.6, 0.00839893/step Wall: 23839.6, 0.00839893/step, 14.6188 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43734000 1857.5511 10371.4011 6944.9794 89.7503 -68024.5038 -248.9054 0.0000 0.0000 22096.4132 -26913.3141 312.2556 -49009.7272 -26742.5158 311.3380 1002.6026 1016.8272 309566.1543 9.9130 9.3220 PRESSURE: 43734500 -721.366 -72.4945 -43.8062 -72.4945 -51.5769 397.931 -43.8062 397.931 238.016 GPRESSURE: 43734500 -632.363 -190.241 -98.8531 -62.1135 -37.4165 386.261 101.592 364.388 229.754 PRESSAVG: 43734500 -41.1954 -12.5307 -22.5595 -12.5307 41.3852 -0.0907849 -22.5595 -0.0907849 1.34232 GPRESSAVG: 43734500 -39.2214 -13.864 -24.207 -8.84181 42.7651 -1.96095 -21.8365 -0.334052 -0.739317 TIMING: 43734500 CPU: 23843.8, 0.00838488/step Wall: 23843.8, 0.00838488/step, 14.5932 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43734500 1783.4985 10260.3392 6858.2759 73.3050 -67330.1535 -949.3074 0.0000 0.0000 21984.8437 -27319.1986 310.6789 -49304.0423 -27147.5623 310.2437 -178.3089 -146.6754 311821.2364 0.5107 0.9348 LDB: ============= START OF LOAD BALANCING ============== 23847.7 LDB: ============== END OF LOAD BALANCING =============== 23847.7 LDB: =============== DONE WITH MIGRATION ================ 23847.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23848.1 LDB: Largest compute 1114 load 0.038966 is 13.1% of average load 0.297504 LDB: Average compute 0.010241 is 3.4% of average load 0.297504 LDB: TIME 23848.1 LOAD: AVG 0.297504 MAX 0.321968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23848.1 LOAD: AVG 0.297504 MAX 0.321968 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23848.1 LOAD: AVG 0.297504 MAX 0.313777 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23848.1 LDB: =============== DONE WITH MIGRATION ================ 23848.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43735000 WRITING COORDINATES TO RESTART FILE AT STEP 43735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43735000 -466.26 -437.254 -109.299 -437.254 -422.882 -8.31448 -109.299 -8.31448 259.725 GPRESSURE: 43735000 -357.18 -213.193 -200.749 -452.705 -527.793 60.0003 -31.8626 -102.3 316.793 PRESSAVG: 43735000 53.6104 14.0372 19.2768 14.0372 -17.5413 6.65347 19.2768 6.65347 -4.75677 GPRESSAVG: 43735000 53.6222 13.0575 18.6361 14.7727 -17.1983 5.00881 19.7506 7.93639 -4.918 TIMING: 43735000 CPU: 23848, 0.00840033/step Wall: 23848, 0.00840033/step, 14.6189 hours remaining, 3845.140625 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: 43735000 1850.3751 10172.6664 6950.2029 71.5172 -67777.6068 -816.8387 0.0000 0.0000 22059.6312 -27490.0527 311.7358 -49549.6839 -27299.8653 309.8717 -209.8055 -189.3932 310626.4628 10.4374 10.5020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43735000 PRESSURE: 43735500 -651.718 -342.396 282.325 -342.396 -456.103 -96.8079 282.325 -96.8079 32.2344 GPRESSURE: 43735500 -585.626 -251.306 262.953 -283.445 -511.756 -73.3505 400.258 -210.688 68.3702 PRESSAVG: 43735500 -45.5623 -15.8492 29.111 -15.8492 58.1872 8.31389 29.111 8.31389 -8.69229 GPRESSAVG: 43735500 -45.6832 -17.2416 29.8998 -16.1772 60.0279 9.36004 28.8209 7.44742 -8.61128 TIMING: 43735500 CPU: 23852.2, 0.00839568/step Wall: 23852.2, 0.00839568/step, 14.6096 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43735500 1879.9708 10388.1244 6880.5591 87.0185 -67713.7408 -715.6853 0.0000 0.0000 21972.9624 -27220.7909 310.5110 -49193.7533 -27044.1661 310.3301 -358.5286 -343.0038 310965.6472 1.3109 1.9111 PRESSURE: 43736000 -444.475 140.97 -86.8412 140.97 295.536 96.9082 -86.8412 96.9082 -88.118 GPRESSURE: 43736000 -366.364 -80.7249 -71.2988 50.8867 215.659 183.814 -132.541 126.697 -43.8035 PRESSAVG: 43736000 12.0231 4.22937 -49.3209 4.22937 -39.3742 65.7722 -49.3209 65.7722 9.14942 GPRESSAVG: 43736000 12.1408 5.41723 -47.0242 3.63062 -37.4694 65.8937 -49.9731 66.4001 9.91044 TIMING: 43736000 CPU: 23856.4, 0.00834106/step Wall: 23856.4, 0.00834106/step, 14.5134 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43736000 1896.9567 10409.8385 6920.4743 78.1563 -67972.3678 -551.1023 0.0000 0.0000 21789.4978 -27428.5464 307.9184 -49218.0443 -27257.9494 309.9064 -79.0189 -64.8361 311101.9460 -6.0672 -5.1394 LDB: ============= START OF LOAD BALANCING ============== 23861.1 LDB: ============== END OF LOAD BALANCING =============== 23861.1 LDB: =============== DONE WITH MIGRATION ================ 23861.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23861.5 LDB: Largest compute 754 load 0.040840 is 13.7% of average load 0.297209 LDB: Average compute 0.010236 is 3.4% of average load 0.297209 LDB: TIME 23861.5 LOAD: AVG 0.297209 MAX 0.324389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23861.5 LOAD: AVG 0.297209 MAX 0.324389 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23861.5 LOAD: AVG 0.297209 MAX 0.311996 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23861.5 LDB: =============== DONE WITH MIGRATION ================ 23861.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43736500 83.438 -503.102 -71.6757 -503.102 1.44159 415.793 -71.6757 415.793 31.503 GPRESSURE: 43736500 124.328 -300.447 113.601 -251.834 115.086 570.037 -270.691 380.178 -27.3844 PRESSAVG: 43736500 4.27643 36.2592 4.16573 36.2592 -20.061 43.0343 4.16573 43.0343 8.32545 GPRESSAVG: 43736500 5.52117 35.9484 3.86388 37.7639 -21.3261 43.9292 5.26014 41.3212 8.99882 TIMING: 43736500 CPU: 23860.6, 0.0084154/step Wall: 23860.6, 0.0084154/step, 14.6416 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43736500 1841.4071 10328.4573 6911.0744 73.7532 -67913.2207 -687.9933 0.0000 0.0000 22008.3384 -27438.1836 311.0109 -49446.5219 -27262.1809 309.9343 38.7942 70.6766 310895.1553 -2.4864 -2.2687 PRESSURE: 43737000 156.88 50.2804 -77.8666 50.2804 457.591 135.187 -77.8666 135.187 107.051 GPRESSURE: 43737000 348.625 139.441 5.6813 -84.207 456.426 146.822 119.072 183.358 0.282813 PRESSAVG: 43737000 -23.7356 5.08949 8.56208 5.08949 -61.3368 79.2766 8.56208 79.2766 -5.35304 GPRESSAVG: 43737000 -24.1678 4.26 8.91453 6.34885 -61.3888 78.7382 8.4769 79.0314 -4.86065 TIMING: 43737000 CPU: 23864.8, 0.00836877/step Wall: 23864.8, 0.00836877/step, 14.5593 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43737000 1860.3758 10288.1554 6945.3327 89.5874 -67967.9865 -449.2799 0.0000 0.0000 22094.1828 -27139.6324 312.2241 -49233.8152 -26967.2772 310.8354 240.5071 268.4447 310609.1792 -30.1418 -30.1391 PRESSURE: 43737500 -301.247 65.9838 182.439 65.9838 -564.496 229.431 182.439 229.431 67.798 GPRESSURE: 43737500 -190.115 -53.8962 341.197 120.624 -562.104 107.139 -44.8412 107.327 -5.04566 PRESSAVG: 43737500 14.2709 81.0578 18.1086 81.0578 6.21294 12.7143 18.1086 12.7143 28.2443 GPRESSAVG: 43737500 15.5302 79.8991 19.2532 80.2675 5.63584 13.948 18.453 11.4533 28.8633 TIMING: 43737500 CPU: 23868.9, 0.0083071/step Wall: 23868.9, 0.0083071/step, 14.4509 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43737500 1850.7352 10214.4100 6889.6940 74.5937 -67750.9910 -677.1603 0.0000 0.0000 21971.9121 -27426.8064 310.4962 -49398.7185 -27251.5215 309.3491 -265.9817 -252.4215 311908.6353 16.2427 16.6764 LDB: ============= START OF LOAD BALANCING ============== 23874.5 LDB: ============== END OF LOAD BALANCING =============== 23874.5 LDB: =============== DONE WITH MIGRATION ================ 23874.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23874.9 LDB: Largest compute 128 load 0.037632 is 12.7% of average load 0.296298 LDB: Average compute 0.010180 is 3.4% of average load 0.296298 LDB: TIME 23874.9 LOAD: AVG 0.296298 MAX 0.326657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23874.9 LOAD: AVG 0.296298 MAX 0.326657 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23874.9 LOAD: AVG 0.296298 MAX 0.312351 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23874.9 LDB: =============== DONE WITH MIGRATION ================ 23874.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43738000 -141.767 54.5748 587.264 54.5748 -456.219 113.341 587.264 113.341 -157.547 GPRESSURE: 43738000 -268.996 12.4295 479.847 180.873 -286.23 255.735 566.426 130.447 -124.707 PRESSAVG: 43738000 -61.0838 54.5037 10.3399 54.5037 63.6265 50.1922 10.3399 50.1922 2.62719 GPRESSAVG: 43738000 -62.7154 55.0817 9.27277 55.9004 64.661 51.0065 9.62025 49.2784 2.92884 TIMING: 43738000 CPU: 23873.1, 0.00838714/step Wall: 23873.1, 0.00838714/step, 14.589 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43738000 1858.1400 10175.0864 6899.4085 79.8068 -67660.6030 -741.2670 0.0000 0.0000 22189.3290 -27200.0994 313.5686 -49389.4284 -27022.1469 310.1727 -251.8443 -226.6446 312460.3075 1.7233 1.6248 PRESSURE: 43738500 -40.7063 -105.891 -56.9065 -105.891 -360.597 -32.9351 -56.9065 -32.9351 -265.45 GPRESSURE: 43738500 -188.636 -322.32 30.0218 -68.9102 -317.217 -56.2901 181.74 -103.988 -192.916 PRESSAVG: 43738500 -57.4443 -22.1105 -77.6857 -22.1105 81.8618 -25.108 -77.6857 -25.108 -2.12362 GPRESSAVG: 43738500 -55.993 -22.6964 -76.2875 -22.0142 81.8606 -25.7972 -76.9308 -25.4421 -1.08477 TIMING: 43738500 CPU: 23877.3, 0.00835701/step Wall: 23877.3, 0.00835701/step, 14.5354 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43738500 1877.2099 10457.2504 6963.0250 90.1683 -67696.3708 -706.1892 0.0000 0.0000 21933.5210 -27081.3855 309.9537 -49014.9065 -26911.6209 310.8300 -222.2511 -232.9231 311352.6230 7.4313 8.2609 PRESSURE: 43739000 -76.2529 116.167 413.123 116.167 781.116 -10.4017 413.123 -10.4017 -54.8115 GPRESSURE: 43739000 -33.7683 98.0696 396.332 92.8224 645.667 81.494 208.575 33.014 95.8937 PRESSAVG: 43739000 -34.8634 34.1108 -48.0662 34.1108 -34.1488 -12.2432 -48.0662 -12.2432 24.0359 GPRESSAVG: 43739000 -33.7398 34.3215 -49.835 34.294 -34.9868 -14.1296 -47.37 -10.7602 23.6541 TIMING: 43739000 CPU: 23881.5, 0.00832555/step Wall: 23881.5, 0.00832555/step, 14.4795 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43739000 1900.3378 10341.3568 6963.2303 73.7901 -67678.1315 -637.8721 0.0000 0.0000 21718.1727 -27319.1159 306.9105 -49037.2886 -27152.1367 310.5859 216.6837 235.9308 312980.6616 -14.9921 -15.0242 PRESSURE: 43739500 -207.355 -434.396 -4.18898 -434.396 74.4588 -660.096 -4.18898 -660.096 15.9094 GPRESSURE: 43739500 -78.4719 -268.265 53.6288 -302.556 -56.4453 -601.936 22.4393 -510.62 68.5919 PRESSAVG: 43739500 -20.1744 0.840613 -45.6293 0.840613 38.0945 -38.9552 -45.6293 -38.9552 7.99954 GPRESSAVG: 43739500 -19.3183 3.4943 -43.5034 0.708474 40.6344 -39.0317 -45.6579 -39.7209 6.29752 TIMING: 43739500 CPU: 23885.6, 0.00832441/step Wall: 23885.6, 0.00832441/step, 14.4764 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43739500 1861.4952 10408.7067 6977.3404 94.5969 -67816.3804 -663.9511 0.0000 0.0000 21799.8276 -27338.3648 308.0644 -49138.1924 -27170.9836 310.2595 -38.9957 -22.1084 310776.9461 8.6399 9.2046 LDB: ============= START OF LOAD BALANCING ============== 23887.9 LDB: ============== END OF LOAD BALANCING =============== 23887.9 LDB: =============== DONE WITH MIGRATION ================ 23887.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23888.2 LDB: Largest compute 144 load 0.039352 is 13.3% of average load 0.296019 LDB: Average compute 0.010203 is 3.4% of average load 0.296019 LDB: TIME 23888.2 LOAD: AVG 0.296019 MAX 0.317527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23888.2 LOAD: AVG 0.296019 MAX 0.317527 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23888.2 LOAD: AVG 0.296019 MAX 0.312244 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23888.2 LDB: =============== DONE WITH MIGRATION ================ 23888.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43740000 WRITING COORDINATES TO RESTART FILE AT STEP 43740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43740000 502.621 -175.852 186.64 -175.852 259.369 22.604 186.64 22.604 358.192 GPRESSURE: 43740000 442.753 -138.684 157.85 -141.687 307.005 195.025 176.191 -80.3962 482.587 PRESSAVG: 43740000 15.4548 38.161 50.1896 38.161 -94.0485 27.3076 50.1896 27.3076 -2.95564 GPRESSAVG: 43740000 15.6401 37.267 49.3171 39.0426 -93.4021 28.3925 51.0493 27.9709 -2.86656 TIMING: 43740000 CPU: 23889.9, 0.00850458/step Wall: 23889.9, 0.00850458/step, 14.7885 hours remaining, 3845.140625 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: 43740000 1840.3162 10392.5720 6918.6385 70.7273 -68014.6512 -437.1543 0.0000 0.0000 22008.6245 -27220.9269 311.0150 -49229.5514 -27055.1188 309.4504 373.3940 410.7816 311077.6675 -27.1831 -26.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43740000 PRESSURE: 43740500 288.992 5.97663 -181.268 5.97663 -176.928 -96.1822 -181.268 -96.1822 -8.93454 GPRESSURE: 43740500 200.117 4.84414 -315.288 -82.8596 39.1522 94.5704 -67.9242 13.3422 -44.5351 PRESSAVG: 43740500 -6.07879 18.0462 21.393 18.0462 -4.77566 15.8935 21.393 15.8935 31.895 GPRESSAVG: 43740500 -7.27004 19.1752 20.6523 16.4412 -5.81126 14.5492 22.6375 18.5084 32.9171 TIMING: 43740500 CPU: 23894.1, 0.0084066/step Wall: 23894.1, 0.0084066/step, 14.617 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43740500 1867.8902 10432.5683 6884.5022 83.3196 -67604.5843 -657.1601 0.0000 0.0000 21897.2051 -27096.2591 309.4405 -48993.4642 -26930.0335 309.4366 34.3765 64.9115 311718.1520 7.0135 6.6119 PRESSURE: 43741000 -154.217 -247.934 307.703 -247.934 -271.599 332.843 307.703 332.843 -232.842 GPRESSURE: 43741000 81.9568 -215.86 240.476 -125.407 -345.717 203.876 183.275 204.421 -328.183 PRESSAVG: 43741000 -14.7658 -10.5038 85.1896 -10.5038 -25.7349 -28.9184 85.1896 -28.9184 -0.535862 GPRESSAVG: 43741000 -16.8857 -11.0418 83.8763 -10.1269 -26.1073 -28.0064 86.445 -30.9482 -0.804125 TIMING: 43741000 CPU: 23898.3, 0.00841213/step Wall: 23898.3, 0.00841213/step, 14.6254 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43741000 1855.0482 10404.6339 6928.9651 88.6583 -67814.0772 -572.3538 0.0000 0.0000 21957.9988 -27151.1266 310.2996 -49109.1254 -26971.5857 311.4499 -219.5527 -197.3146 310255.6333 -13.6789 -14.5990 LDB: ============= START OF LOAD BALANCING ============== 23901.4 LDB: ============== END OF LOAD BALANCING =============== 23901.4 LDB: =============== DONE WITH MIGRATION ================ 23901.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23901.7 LDB: Largest compute 952 load 0.040961 is 13.8% of average load 0.297560 LDB: Average compute 0.010242 is 3.4% of average load 0.297560 LDB: TIME 23901.7 LOAD: AVG 0.29756 MAX 0.323687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23901.7 LOAD: AVG 0.29756 MAX 0.323687 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23901.7 LOAD: AVG 0.29756 MAX 0.313845 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23901.7 LDB: =============== DONE WITH MIGRATION ================ 23901.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43741500 63.552 181.307 -274.646 181.307 15.9792 -162.252 -274.646 -162.252 -325.149 GPRESSURE: 43741500 209.077 161.417 -284.782 234.764 -37.9307 -53.9873 -415.199 -175.141 -330.78 PRESSAVG: 43741500 -47.3695 30.5933 28.8579 30.5933 -17.3053 34.4074 28.8579 34.4074 8.6895 GPRESSAVG: 43741500 -48.9987 28.7508 31.3858 30.9593 -15.6644 34.7728 27.1495 34.5121 8.41328 TIMING: 43741500 CPU: 23902.5, 0.00841806/step Wall: 23902.5, 0.00841806/step, 14.6346 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43741500 1819.7235 10366.2624 6884.1194 80.9203 -67894.0933 -506.8141 0.0000 0.0000 21711.0643 -27538.8175 306.8100 -49249.8818 -27371.4252 308.7604 -81.8727 -53.2114 311640.4003 -18.6618 -18.7499 PRESSURE: 43742000 -208.561 -100.741 191.16 -100.741 -356.28 -29.2807 191.16 -29.2807 -718.057 GPRESSURE: 43742000 48.4224 -13.3963 195.952 -79.429 -351.947 141.005 192.536 122.716 -916.138 PRESSAVG: 43742000 36.8935 35.7066 4.02579 35.7066 -50.292 8.86582 4.02579 8.86582 6.84058 GPRESSAVG: 43742000 37.1353 38.8397 3.66891 37.2053 -50.4741 7.96964 6.44877 10.0225 6.43928 TIMING: 43742000 CPU: 23906.7, 0.00839083/step Wall: 23906.7, 0.00839083/step, 14.5861 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43742000 1908.0540 10348.4217 6877.4706 77.9401 -67544.6449 -725.5426 0.0000 0.0000 22052.7212 -27005.5801 311.6381 -49058.3012 -26836.1554 310.6047 -427.6328 -406.5541 311747.4642 -2.1860 -2.2998 PRESSURE: 43742500 -132.967 -236.364 273.488 -236.364 439.656 275.344 273.488 275.344 237.825 GPRESSURE: 43742500 -173.347 124.889 206.283 -97.0887 535.691 277.332 185.652 254.883 240.759 PRESSAVG: 43742500 -43.7724 19.2336 22.6069 19.2336 32.0723 34.5015 22.6069 34.5015 0.830973 GPRESSAVG: 43742500 -43.775 16.9661 23.0715 17.2467 32.3198 35.9357 22.5758 34.8372 0.143238 TIMING: 43742500 CPU: 23910.9, 0.00833229/step Wall: 23910.9, 0.00833229/step, 14.4831 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43742500 1852.5235 10496.6425 6934.6648 95.8993 -67787.5108 -445.8798 0.0000 0.0000 21852.7842 -27000.8764 308.8127 -48853.6605 -26840.3924 310.9960 181.5046 201.0341 312526.9160 -3.6230 -3.7707 LDB: ============= START OF LOAD BALANCING ============== 23914.8 LDB: ============== END OF LOAD BALANCING =============== 23914.8 LDB: =============== DONE WITH MIGRATION ================ 23914.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23915.1 LDB: Largest compute 754 load 0.039639 is 13.4% of average load 0.296413 LDB: Average compute 0.010168 is 3.4% of average load 0.296413 LDB: TIME 23915.1 LOAD: AVG 0.296413 MAX 0.323595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23915.1 LOAD: AVG 0.296413 MAX 0.323595 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23915.1 LOAD: AVG 0.296413 MAX 0.312451 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23915.1 LDB: =============== DONE WITH MIGRATION ================ 23915.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43743000 -180.076 -260.234 434.465 -260.234 -151.026 -123.887 434.465 -123.887 273.927 GPRESSURE: 43743000 56.6248 -118.424 355.643 -483.48 -226.493 55.7182 359.246 -255.346 161.82 PRESSAVG: 43743000 -39.7941 -16.0172 32.5746 -16.0172 21.9629 61.439 32.5746 61.439 -10.8535 GPRESSAVG: 43743000 -37.2514 -14.9883 30.2596 -15.6647 19.1617 59.1461 31.8573 60.4338 -11.701 TIMING: 43743000 CPU: 23915, 0.00834797/step Wall: 23915, 0.00834797/step, 14.5092 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43743000 1827.3607 10456.1016 6916.9408 75.3121 -67784.6463 -466.2460 0.0000 0.0000 21883.2809 -27091.8962 309.2437 -48975.1771 -26921.0947 311.0969 -19.0583 -2.6830 312627.4743 -9.5616 -9.9302 PRESSURE: 43743500 -40.7417 118.878 -74.1265 118.878 161.719 -256.823 -74.1265 -256.823 -206.066 GPRESSURE: 43743500 62.8526 -110.658 -65.5198 197.782 132.096 5.5263 -84.6858 -379.132 -248.06 PRESSAVG: 43743500 -41.4921 37.1417 36.5841 37.1417 6.62742 -22.3761 36.5841 -22.3761 39.1822 GPRESSAVG: 43743500 -42.2958 36.9347 36.8915 37.4386 7.14462 -21.9261 37.8897 -22.0417 38.6678 TIMING: 43743500 CPU: 23919.2, 0.0083501/step Wall: 23919.2, 0.0083501/step, 14.5118 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43743500 1846.2701 10321.2407 6847.8434 78.8317 -67890.8463 -468.3801 0.0000 0.0000 21928.5118 -27336.5289 309.8829 -49265.0406 -27165.1225 310.6482 -28.3630 -17.7038 311889.4128 1.4392 1.1722 PRESSURE: 43744000 -128.672 -260.973 -574.921 -260.973 -862.484 318.778 -574.921 318.778 -301.188 GPRESSURE: 43744000 -291.57 -127.545 -461.677 -320.964 -610.021 196.144 -522.58 161.152 -351.36 PRESSAVG: 43744000 30.0563 56.9034 -10.6724 56.9034 -39.8554 1.19964 -10.6724 1.19964 -10.5007 GPRESSAVG: 43744000 29.5483 57.3801 -11.0905 56.2096 -39.1106 -1.80944 -11.935 1.92773 -11.4853 TIMING: 43744000 CPU: 23923.4, 0.00833781/step Wall: 23923.4, 0.00833781/step, 14.4893 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43744000 1863.2476 10311.2526 6795.0240 73.3108 -67714.7814 -590.3672 0.0000 0.0000 21852.6284 -27409.6853 308.8105 -49262.3137 -27236.0851 308.9858 -430.7813 -417.6506 312966.6098 -6.7666 -7.0159 LDB: ============= START OF LOAD BALANCING ============== 23928.1 LDB: ============== END OF LOAD BALANCING =============== 23928.1 LDB: =============== DONE WITH MIGRATION ================ 23928.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23928.4 LDB: Largest compute 754 load 0.041033 is 13.9% of average load 0.295931 LDB: Average compute 0.010165 is 3.4% of average load 0.295931 LDB: TIME 23928.4 LOAD: AVG 0.295931 MAX 0.32128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23928.4 LOAD: AVG 0.295931 MAX 0.32128 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23928.5 LOAD: AVG 0.295931 MAX 0.312111 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23928.5 LDB: =============== DONE WITH MIGRATION ================ 23928.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43744500 -151.374 -218.261 -161.469 -218.261 -69.3113 138.599 -161.469 138.599 -73.298 GPRESSURE: 43744500 -155.153 -130.044 -68.9596 -281.539 54.2369 11.095 -181.51 29.8511 -130.85 PRESSAVG: 43744500 18.4715 6.35942 -8.60036 6.35942 -44.5918 31.1687 -8.60036 31.1687 17.8641 GPRESSAVG: 43744500 19.0499 5.14358 -9.29365 4.09943 -44.5622 31.5455 -8.17811 29.6003 17.3918 TIMING: 43744500 CPU: 23927.6, 0.00834961/step Wall: 23927.6, 0.0083496/step, 14.5086 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43744500 1863.9128 10426.2903 6882.4784 78.8873 -67930.8990 -639.0046 0.0000 0.0000 22017.5930 -27300.7417 311.1417 -49318.3347 -27133.4806 310.0827 -97.9943 -77.2551 311328.5871 -2.7521 -2.7068 WRITING COORDINATES TO DCD FILE AT STEP 43745000 WRITING COORDINATES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43745000 -260.369 253.707 -210.472 253.707 -341.214 -101.41 -210.472 -101.41 -99.6524 GPRESSURE: 43745000 -241.75 323.771 -155.16 144.857 -392.39 55.7497 -44.4193 -96.5488 -63.6796 PRESSAVG: 43745000 65.2272 8.23633 31.2113 8.23633 -101.697 1.45491 31.2113 1.45491 -19.5357 GPRESSAVG: 43745000 65.4829 8.78535 30.3266 7.75104 -101.226 1.22835 31.3843 4.55382 -20.3935 TIMING: 43745000 CPU: 23931.8, 0.00839106/step Wall: 23931.8, 0.00839106/step, 14.5795 hours remaining, 3845.140625 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: 43745000 1842.5060 10331.1400 6914.3853 90.3391 -67991.2755 -504.4158 0.0000 0.0000 21934.3727 -27382.9481 309.9657 -49317.3209 -27210.2966 309.4079 -233.7452 -232.6065 311117.6883 -18.6686 -18.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43745000 PRESSURE: 43745500 470.344 -21.1427 -64.4895 -21.1427 1111.75 40.4403 -64.4895 40.4403 755.29 GPRESSURE: 43745500 407.666 -83.102 -132.468 70.3918 1140.58 69.3066 173.57 -216.535 873.955 PRESSAVG: 43745500 20.3355 -5.89427 3.56035 -5.89427 -10.2893 -53.2132 3.56035 -53.2132 4.87379 GPRESSAVG: 43745500 20.4887 -6.27172 2.28808 -5.91543 -10.101 -52.6107 3.72098 -52.8539 4.99449 TIMING: 43745500 CPU: 23935.9, 0.00833427/step Wall: 23935.9, 0.00833427/step, 14.4796 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43745500 1820.5522 10253.9315 6900.4955 93.9586 -67910.5707 -441.8461 0.0000 0.0000 22150.9186 -27132.5603 313.0258 -49283.4790 -26947.5459 309.2196 779.1271 807.3993 311200.1312 4.9733 5.1274 LDB: ============= START OF LOAD BALANCING ============== 23941.5 LDB: ============== END OF LOAD BALANCING =============== 23941.5 LDB: =============== DONE WITH MIGRATION ================ 23941.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23941.8 LDB: Largest compute 2960 load 0.039889 is 13.5% of average load 0.296143 LDB: Average compute 0.010180 is 3.4% of average load 0.296143 LDB: TIME 23941.8 LOAD: AVG 0.296143 MAX 0.321085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23941.8 LOAD: AVG 0.296143 MAX 0.321085 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23941.8 LOAD: AVG 0.296143 MAX 0.312253 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23941.8 LDB: =============== DONE WITH MIGRATION ================ 23941.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43746000 -197.849 -126.441 -136.264 -126.441 -723.023 -121.869 -136.264 -121.869 74.7684 GPRESSURE: 43746000 -193.762 -73.5032 -57.3892 -163.729 -649.423 -238.901 -267.598 0.651014 25.6633 PRESSAVG: 43746000 45.6613 -15.1108 -42.5878 -15.1108 -57.7037 24.2374 -42.5878 24.2374 2.16906 GPRESSAVG: 43746000 46.8072 -15.4042 -42.8701 -12.8721 -56.482 23.2399 -43.3786 24.4747 -0.321273 TIMING: 43746000 CPU: 23940.1, 0.00837344/step Wall: 23940.1, 0.00837344/step, 14.5465 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43746000 1904.0839 10306.9049 6867.8210 75.8284 -68005.0265 -520.9732 0.0000 0.0000 21958.8302 -27412.5314 310.3113 -49371.3616 -27230.4980 310.2535 -282.0344 -272.5073 311623.3544 -3.2911 -3.3320 PRESSURE: 43746500 476.088 -189.011 4.69013 -189.011 39.0211 46.8738 4.69013 46.8738 -183.361 GPRESSURE: 43746500 538.889 -162.113 175.993 -190.902 29.2337 -10.3512 163.869 -33.7973 -173.794 PRESSAVG: 43746500 61.3555 -14.094 21.6989 -14.094 -81.5723 4.94897 21.6989 4.94897 2.23759 GPRESSAVG: 43746500 60.0571 -15.6758 21.5265 -17.1026 -81.737 5.8811 21.3706 5.21555 3.56424 TIMING: 43746500 CPU: 23944.3, 0.00832992/step Wall: 23944.3, 0.00832992/step, 14.4698 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43746500 1889.3708 10356.8702 6953.1356 93.4726 -68030.6579 -319.0071 0.0000 0.0000 21925.4717 -27131.3441 309.8399 -49056.8158 -26963.4635 310.0339 110.5827 131.4430 311206.2324 -5.9931 -6.0386 PRESSURE: 43747000 -254.72 153.671 -377.933 153.671 -259.505 337.845 -377.933 337.845 -185.157 GPRESSURE: 43747000 -184.915 113.492 -424.983 148.771 -307.44 330.251 -179.877 240.007 -146.057 PRESSAVG: 43747000 54.563 88.0847 -26.2977 88.0847 10.6345 -4.9475 -26.2977 -4.9475 38.4825 GPRESSAVG: 43747000 52.818 90.1875 -24.7833 86.6474 10.4202 -3.64231 -28.618 -5.70213 37.1773 TIMING: 43747000 CPU: 23948.5, 0.00836942/step Wall: 23948.5, 0.00836942/step, 14.5372 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43747000 1846.0003 10467.2169 6905.9539 88.1373 -67980.7730 -512.1845 0.0000 0.0000 21907.2063 -27278.4428 309.5818 -49185.6491 -27114.8279 310.3977 -233.1273 -212.8038 310101.3348 34.5600 33.4718 PRESSURE: 43747500 8.1507 113.649 509.109 113.649 40.072 -28.8713 509.109 -28.8713 478.112 GPRESSURE: 43747500 30.7943 210.264 339.921 185.617 141.763 -79.3507 490.507 -48.909 466.883 PRESSAVG: 43747500 99.7691 -17.8367 -41.6337 -17.8367 -71.416 45.7389 -41.6337 45.7389 -5.8829 GPRESSAVG: 43747500 99.0043 -18.8552 -41.5677 -14.5807 -71.5938 47.2361 -38.3242 45.3191 -3.43095 TIMING: 43747500 CPU: 23952.7, 0.00839255/step Wall: 23952.7, 0.00839255/step, 14.5762 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43747500 1802.3845 10306.5618 6870.2420 81.2694 -67900.3219 -540.4952 0.0000 0.0000 21979.2762 -27401.0831 310.6003 -49380.3593 -27221.6810 309.7735 175.4448 213.1468 310483.6439 7.4901 7.9932 LDB: ============= START OF LOAD BALANCING ============== 23954.9 LDB: ============== END OF LOAD BALANCING =============== 23954.9 LDB: =============== DONE WITH MIGRATION ================ 23954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23955.2 LDB: Largest compute 754 load 0.041410 is 14.0% of average load 0.296728 LDB: Average compute 0.010216 is 3.4% of average load 0.296728 LDB: TIME 23955.2 LOAD: AVG 0.296728 MAX 0.316709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23955.2 LOAD: AVG 0.296728 MAX 0.316709 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23955.2 LOAD: AVG 0.296728 MAX 0.312527 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23955.2 LDB: =============== DONE WITH MIGRATION ================ 23955.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43748000 -104.7 -133.207 -74.4983 -133.207 368.625 63.208 -74.4983 63.208 -330.602 GPRESSURE: 43748000 -112.965 84.4067 51.6146 -38.916 294.072 164.946 -71.2958 -68.9602 -210.492 PRESSAVG: 43748000 -8.32929 -22.131 8.37813 -22.131 -62.5493 -37.1501 8.37813 -37.1501 -0.551974 GPRESSAVG: 43748000 -8.17737 -21.1804 8.54692 -22.7755 -61.6476 -36.3132 7.03919 -38.453 -1.14324 TIMING: 43748000 CPU: 23956.8, 0.00832204/step Wall: 23956.8, 0.00832204/step, 14.4526 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43748000 1927.2557 10368.9034 6863.0634 77.7266 -67720.2239 -679.7785 0.0000 0.0000 22203.8375 -26959.2157 313.7736 -49163.0532 -26776.5797 310.5899 -22.2255 -9.7951 310537.6385 -23.8102 -23.6561 PRESSURE: 43748500 323.849 63.143 290.287 63.143 422.285 -307.141 290.287 -307.141 647.845 GPRESSURE: 43748500 369.62 39.8946 231.277 127.229 306.042 -210.663 102.392 -156.115 688.614 PRESSAVG: 43748500 102.164 -30.9183 -48.9595 -30.9183 -109.519 2.27395 -48.9595 2.27395 33.379 GPRESSAVG: 43748500 100.907 -31.434 -50.0009 -33.7183 -109.445 0.683079 -47.61 3.51551 35.0346 TIMING: 43748500 CPU: 23961, 0.00835581/step Wall: 23961, 0.00835581/step, 14.5101 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43748500 1871.6675 10323.1081 6825.2976 84.9076 -67603.2107 -607.9070 0.0000 0.0000 22153.9917 -26952.1453 313.0692 -49106.1369 -26776.9775 311.2793 464.6597 454.7588 310063.7664 8.6749 8.8322 PRESSURE: 43749000 855.7 190.387 -283.793 190.387 -133.778 372.479 -283.793 372.479 480.707 GPRESSURE: 43749000 750.742 290.87 -357.797 189.176 16.3219 281.702 -204.829 416.458 461.925 PRESSAVG: 43749000 67.5559 -42.5154 -25.363 -42.5154 -16.3897 3.47773 -25.363 3.47773 23.0008 GPRESSAVG: 43749000 68.0849 -41.3565 -25.7268 -44.2468 -16.0113 3.65496 -23.0928 3.60772 21.8069 TIMING: 43749000 CPU: 23965.2, 0.00835073/step Wall: 23965.2, 0.00835073/step, 14.5001 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43749000 1876.7927 10370.4412 6867.7800 84.0469 -67677.0698 -584.8572 0.0000 0.0000 22100.5476 -26962.3186 312.3140 -49062.8661 -26783.9127 312.9126 400.8761 409.6630 309843.3369 24.7223 24.6269 LDB: ============= START OF LOAD BALANCING ============== 23968.2 LDB: ============== END OF LOAD BALANCING =============== 23968.2 LDB: =============== DONE WITH MIGRATION ================ 23968.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23968.6 LDB: Largest compute 134 load 0.040118 is 13.5% of average load 0.297665 LDB: Average compute 0.010236 is 3.4% of average load 0.297665 LDB: TIME 23968.6 LOAD: AVG 0.297665 MAX 0.31758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23968.6 LOAD: AVG 0.297665 MAX 0.31758 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23968.6 LOAD: AVG 0.297665 MAX 0.313934 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23968.6 LDB: =============== DONE WITH MIGRATION ================ 23968.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43749500 -364.689 95.2408 -154.264 95.2408 -240.811 -29.1881 -154.264 -29.1881 -184.391 GPRESSURE: 43749500 -346.118 -20.6544 -161.886 26.1913 -119.298 52.8484 -35.4987 -226.704 -282.222 PRESSAVG: 43749500 87.3919 -5.68059 -19.8855 -5.68059 -66.2335 -12.5634 -19.8855 -12.5634 18.2835 GPRESSAVG: 43749500 87.1473 -4.65169 -19.9089 -5.09578 -69.6015 -12.9534 -19.766 -14.3958 17.2952 TIMING: 43749500 CPU: 23969.4, 0.00836907/step Wall: 23969.4, 0.00836907/step, 14.5308 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43749500 1943.4824 10308.3180 6887.2102 85.2807 -67556.1708 -723.1036 0.0000 0.0000 21999.0421 -27055.9410 310.8796 -49054.9831 -26881.4366 311.7275 -263.2969 -249.2128 310090.0110 13.1473 11.6137 WRITING COORDINATES TO DCD FILE AT STEP 43750000 WRITING COORDINATES TO RESTART FILE AT STEP 43750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43750000 226.343 -64.3 114.153 -64.3 448.075 40.9751 114.153 40.9751 -148.89 GPRESSURE: 43750000 243.715 263.573 5.30053 68.6452 377.463 0.474667 20.0878 -163.008 -13.2953 PRESSAVG: 43750000 36.9772 -29.2284 -16.2653 -29.2284 -38.7166 71.62 -16.2653 71.62 26.7468 GPRESSAVG: 43750000 37.2872 -28.4054 -16.8399 -31.303 -40.1268 71.223 -17.3231 72.9555 25.87 TIMING: 43750000 CPU: 23973.6, 0.00839632/step Wall: 23973.6, 0.00839632/step, 14.577 hours remaining, 3845.140625 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: 43750000 1861.0149 10433.9140 6853.4050 77.9528 -67952.7437 -617.9365 0.0000 0.0000 22076.0253 -27268.3684 311.9675 -49344.3936 -27087.5802 312.0923 175.1760 202.6275 310883.5543 8.3358 7.6768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43750000 PRESSURE: 43750500 588.853 -178.796 -152.441 -178.796 232.853 157.958 -152.441 157.958 -671.036 GPRESSURE: 43750500 640.551 157.175 -101.486 -317.545 184.689 45.4186 -189.813 157.997 -596.388 PRESSAVG: 43750500 25.7861 30.1067 36.6613 30.1067 -34.6901 81.1938 36.6613 81.1938 -24.4188 GPRESSAVG: 43750500 26.2032 26.966 37.9414 30.461 -35.3046 81.9194 39.0808 81.5797 -24.8467 TIMING: 43750500 CPU: 23977.8, 0.0084036/step Wall: 23977.8, 0.0084036/step, 14.5884 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43750500 1797.9593 10241.4061 6822.0972 81.7245 -67881.8447 -544.4777 0.0000 0.0000 21960.6755 -27522.4597 310.3374 -49483.1352 -27340.6989 309.4974 50.2232 76.2840 310785.9215 -11.1076 -11.3160 LDB: ============= START OF LOAD BALANCING ============== 23981.7 LDB: ============== END OF LOAD BALANCING =============== 23981.7 LDB: =============== DONE WITH MIGRATION ================ 23981.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23982 LDB: Largest compute 754 load 0.039554 is 13.3% of average load 0.297010 LDB: Average compute 0.010197 is 3.4% of average load 0.297010 LDB: TIME 23982 LOAD: AVG 0.29701 MAX 0.321091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23982 LOAD: AVG 0.29701 MAX 0.321091 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23982 LOAD: AVG 0.29701 MAX 0.31284 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23982 LDB: =============== DONE WITH MIGRATION ================ 23982 Info: useSync: 1 useProxySync: 0 PRESSURE: 43751000 -764.011 386.308 277.42 386.308 -333.532 64.0652 277.42 64.0652 -506.911 GPRESSURE: 43751000 -983.287 420.757 345.474 127.392 -208.093 -47.5334 287.1 -32.0125 -407.544 PRESSAVG: 43751000 67.5194 -21.3151 0.989357 -21.3151 -49.6063 76.2995 0.989357 76.2995 0.693568 GPRESSAVG: 43751000 64.9009 -20.3365 -0.28918 -22.358 -50.0053 75.1513 0.539937 73.563 1.96317 TIMING: 43751000 CPU: 23982, 0.00840435/step Wall: 23982, 0.00840435/step, 14.5886 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43751000 1910.1218 10322.3850 6806.7834 87.8186 -67911.7429 -584.2699 0.0000 0.0000 21841.3587 -27527.5454 308.6513 -49368.9040 -27356.6447 309.0914 -534.8182 -532.9750 311864.9943 6.2022 5.6196 PRESSURE: 43751500 198.518 368.555 132.71 368.555 183.534 -158.812 132.71 -158.812 -488.127 GPRESSURE: 43751500 297.136 176.941 -4.65596 266.316 19.0934 -51.5014 -75.1781 -130.753 -351.49 PRESSAVG: 43751500 60.8671 -53.6045 73.7167 -53.6045 3.19005 5.20209 73.7167 5.20209 41.1678 GPRESSAVG: 43751500 60.5067 -51.6114 72.7775 -53.2944 5.29743 4.12429 73.6953 6.9497 40.443 TIMING: 43751500 CPU: 23986.2, 0.00841961/step Wall: 23986.2, 0.00841961/step, 14.6139 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43751500 1878.3424 10249.4253 6849.2902 88.7946 -67851.5721 -594.7820 0.0000 0.0000 21845.2477 -27535.2539 308.7062 -49380.5016 -27369.7145 308.5639 -35.3583 -11.7536 310881.9402 35.0750 35.4157 PRESSURE: 43752000 524.787 -439.975 -175.296 -439.975 -401.657 371.886 -175.296 371.886 134.027 GPRESSURE: 43752000 451.47 -520.951 -381.582 -231.329 -243.425 354.864 -32.1718 296.438 86.9265 PRESSAVG: 43752000 36.0485 26.5745 6.35993 26.5745 -44.8313 20.8574 6.35993 20.8574 22.5096 GPRESSAVG: 43752000 34.7717 26.31 6.48779 26.2347 -45.1874 19.923 7.55276 22.0819 21.3043 TIMING: 43752000 CPU: 23990.4, 0.00838291/step Wall: 23990.4, 0.00838291/step, 14.549 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43752000 1894.2382 10224.9494 6859.2047 79.9770 -67975.1772 -588.7150 0.0000 0.0000 21873.0657 -27632.4572 309.0993 -49505.5229 -27455.8112 309.1333 85.7186 98.3238 311584.4126 4.5756 3.6295 LDB: ============= START OF LOAD BALANCING ============== 23995.1 LDB: ============== END OF LOAD BALANCING =============== 23995.1 LDB: =============== DONE WITH MIGRATION ================ 23995.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23995.5 LDB: Largest compute 754 load 0.041231 is 13.8% of average load 0.298693 LDB: Average compute 0.010261 is 3.4% of average load 0.298693 LDB: TIME 23995.5 LOAD: AVG 0.298693 MAX 0.323531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 23995.5 LOAD: AVG 0.298693 MAX 0.323531 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 23995.5 LOAD: AVG 0.298693 MAX 0.314934 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 23995.5 LDB: =============== DONE WITH MIGRATION ================ 23995.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43752500 -238.287 648.604 177.551 648.604 466.323 107.838 177.551 107.838 153.159 GPRESSURE: 43752500 -110.08 577.919 106.008 815.341 396.898 62.9285 192.479 117.662 103.674 PRESSAVG: 43752500 39.3121 -12.417 -6.94293 -12.417 -39.7133 56.519 -6.94293 56.519 -1.91042 GPRESSAVG: 43752500 39.3839 -12.4923 -4.63873 -11.1711 -39.9433 56.6293 -5.84847 57.8393 -1.92328 TIMING: 43752500 CPU: 23994.6, 0.00844399/step Wall: 23994.6, 0.00844399/step, 14.6538 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43752500 1884.7803 10265.7084 6829.4116 78.8339 -67790.0723 -675.4085 0.0000 0.0000 22011.9836 -27394.7630 311.0625 -49406.7466 -27215.3387 308.3460 127.0650 130.1639 310826.7888 -0.7705 -0.8276 PRESSURE: 43753000 386.068 -107.691 73.99 -107.691 -191.866 226.501 73.99 226.501 344.565 GPRESSURE: 43753000 497.438 -54.9888 3.89905 57.7485 -128.028 228.32 150.788 193.335 297.475 PRESSAVG: 43753000 34.7348 5.57346 2.34204 5.57346 -84.4389 11.4126 2.34204 11.4126 -4.58322 GPRESSAVG: 43753000 35.5988 4.82696 1.4175 6.50532 -84.5144 11.2072 -0.172629 12.0513 -4.78177 TIMING: 43753000 CPU: 23998.8, 0.00836534/step Wall: 23998.8, 0.00836534/step, 14.5162 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43753000 1874.4116 10325.1834 6844.9334 69.9931 -67751.0191 -680.5387 0.0000 0.0000 22092.2374 -27224.7989 312.1966 -49317.0363 -27041.1514 309.4862 179.5888 222.2949 309989.7249 -18.0958 -17.8991 PRESSURE: 43753500 -400.613 34.6218 -61.3677 34.6218 -381.216 219.6 -61.3677 219.6 -78.8737 GPRESSURE: 43753500 -241.085 -4.69105 -245.763 -16.1053 -397.589 100.499 -202.915 167.789 -100.927 PRESSAVG: 43753500 -38.9315 -16.5662 24.8205 -16.5662 -51.8478 -24.6325 24.8205 -24.6325 2.39422 GPRESSAVG: 43753500 -38.7396 -16.1965 21.7666 -17.1561 -50.5051 -26.1205 25.8399 -23.9432 2.47584 TIMING: 43753500 CPU: 24002.9, 0.00831417/step Wall: 24002.9, 0.00831417/step, 14.4262 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43753500 1908.5416 10226.9777 6828.0273 85.5153 -67613.1726 -641.4797 0.0000 0.0000 21889.0289 -27316.5615 309.3249 -49205.5904 -27150.4644 310.8042 -286.9011 -246.5333 311267.9714 -29.4617 -28.9229 LDB: ============= START OF LOAD BALANCING ============== 24008.5 LDB: ============== END OF LOAD BALANCING =============== 24008.5 LDB: =============== DONE WITH MIGRATION ================ 24008.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24008.8 LDB: Largest compute 754 load 0.042852 is 14.4% of average load 0.297681 LDB: Average compute 0.010226 is 3.4% of average load 0.297681 LDB: TIME 24008.8 LOAD: AVG 0.297681 MAX 0.328637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 24008.8 LOAD: AVG 0.297681 MAX 0.328637 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 24008.8 LOAD: AVG 0.297681 MAX 0.313988 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 24008.9 LDB: =============== DONE WITH MIGRATION ================ 24008.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43754000 -487.593 81.7064 102.022 81.7064 -677.404 -97.288 102.022 -97.288 -215.732 GPRESSURE: 43754000 -481.439 -158.863 36.6255 15.3157 -543.272 -71.0134 81.6293 -45.8223 -230.163 PRESSAVG: 43754000 102.662 0.621162 -38.1883 0.621162 -1.29748 23.8792 -38.1883 23.8792 30.1701 GPRESSAVG: 43754000 103.921 0.290231 -38.1097 -0.820084 0.349671 23.7482 -39.6916 21.3167 30.1779 TIMING: 43754000 CPU: 24007.1, 0.00841249/step Wall: 24007.1, 0.00841249/step, 14.5957 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43754000 1878.6683 10297.2420 6866.0549 82.0056 -67773.7098 -700.8978 0.0000 0.0000 21840.5292 -27510.1076 308.6395 -49350.6368 -27329.5136 309.4010 -460.2431 -418.2911 310756.6481 43.8449 44.8163 PRESSURE: 43754500 -361.078 169.921 316.897 169.921 -334.793 -151.059 316.897 -151.059 -154.279 GPRESSURE: 43754500 -189.931 123.152 241.594 95.4607 -312.463 -202.408 417.766 -135.977 -296.605 PRESSAVG: 43754500 3.78691 -59.1774 29.5018 -59.1774 0.824979 7.26149 29.5018 7.26149 -23.9662 GPRESSAVG: 43754500 1.34317 -57.3843 28.8955 -60.7456 1.7316 7.81725 29.9666 8.16978 -23.7627 TIMING: 43754500 CPU: 24011.3, 0.00835762/step Wall: 24011.3, 0.00835762/step, 14.4993 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43754500 1835.3655 10425.2010 6823.9664 78.4411 -67592.7394 -878.6400 0.0000 0.0000 21769.5991 -27538.8063 307.6372 -49308.4054 -27368.2330 308.4713 -283.3833 -266.3329 311313.6271 -6.4514 -6.8960 WRITING COORDINATES TO DCD FILE AT STEP 43755000 WRITING COORDINATES TO RESTART FILE AT STEP 43755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43755000 -446.405 -128.346 187.38 -128.346 -264.311 -260.092 187.38 -260.092 -203.706 GPRESSURE: 43755000 -493.551 17.0065 362.227 21.9626 -220.836 -227.275 283.407 -133.252 -160.181 PRESSAVG: 43755000 70.661 -6.72927 98.2742 -6.72927 -58.1169 1.10487 98.2742 1.10487 -7.45252 GPRESSAVG: 43755000 70.259 -6.43336 99.4123 -6.71287 -57.5764 0.994844 97.8587 2.47838 -6.80643 TIMING: 43755000 CPU: 24015.5, 0.00837539/step Wall: 24015.5, 0.00837539/step, 14.529 hours remaining, 3845.140625 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: 43755000 1846.4648 10336.5028 6898.2917 77.5400 -67714.0185 -847.3590 0.0000 0.0000 22008.7675 -27393.8107 311.0170 -49402.5781 -27222.6597 309.8597 -304.8075 -291.5228 310439.6210 1.6972 1.9587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43755000 PRESSURE: 43755500 200.979 -199.293 -378.84 -199.293 802.493 211.633 -378.84 211.633 12.7905 GPRESSURE: 43755500 283.516 -22.5671 -341.255 -64.9574 544.146 287.202 -375.762 198.49 168.595 PRESSAVG: 43755500 14.06 28.7256 1.067 28.7256 -5.36641 -13.5205 1.067 -13.5205 -11.8166 GPRESSAVG: 43755500 14.7345 29.3182 1.12815 25.8793 -4.54701 -13.0649 2.07647 -10.3842 -12.6 TIMING: 43755500 CPU: 24019.7, 0.00838436/step Wall: 24019.7, 0.00838436/step, 14.5434 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43755500 1843.5006 10350.2432 6838.1459 79.5285 -68006.8945 -408.3550 0.0000 0.0000 21929.1474 -27374.6839 309.8919 -49303.8312 -27193.5853 310.2644 338.7542 332.0857 310544.3203 -1.0410 -0.8042 LDB: ============= START OF LOAD BALANCING ============== 24021.9 LDB: ============== END OF LOAD BALANCING =============== 24021.9 LDB: =============== DONE WITH MIGRATION ================ 24021.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24022.3 LDB: Largest compute 754 load 0.040498 is 13.7% of average load 0.296322 LDB: Average compute 0.010192 is 3.4% of average load 0.296322 LDB: TIME 24022.3 LOAD: AVG 0.296322 MAX 0.320781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 24022.3 LOAD: AVG 0.296322 MAX 0.320781 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 24022.3 LOAD: AVG 0.296322 MAX 0.31246 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 24022.3 LDB: =============== DONE WITH MIGRATION ================ 24022.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43756000 -114.044 244.561 20.6114 244.561 -143.691 -235.082 20.6114 -235.082 975.521 GPRESSURE: 43756000 101.549 104.413 66.0166 66.5229 -190.547 -159.746 -158.654 -259.645 944.731 PRESSAVG: 43756000 35.3853 -12.8635 21.7438 -12.8635 -26.1095 -0.200686 21.7438 -0.200686 5.58707 GPRESSAVG: 43756000 34.3478 -14.6478 21.0281 -12.5872 -27.0707 -1.28411 20.6117 -1.98582 6.70634 TIMING: 43756000 CPU: 24023.9, 0.00839799/step Wall: 24023.9, 0.00839799/step, 14.5658 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43756000 1842.1765 10360.3171 6896.2897 82.2015 -67603.4016 -824.1351 0.0000 0.0000 21923.8594 -27322.6925 309.8171 -49246.5520 -27154.8617 309.6599 239.2619 285.2444 311219.9816 4.9543 4.6612 PRESSURE: 43756500 525.34 118.023 -152.336 118.023 -123.613 84.9285 -152.336 84.9285 -248.234 GPRESSURE: 43756500 502.288 225.527 -302.37 57.313 37.2204 107.425 -6.48563 56.1654 -268.984 PRESSAVG: 43756500 108.041 -3.01114 77.4125 -3.01114 -53.4215 18.2315 77.4125 18.2315 12.5756 GPRESSAVG: 43756500 107.067 -3.48966 79.6659 -0.703253 -52.7307 18.6948 80.3521 17.094 12.9568 TIMING: 43756500 CPU: 24028.1, 0.00836456/step Wall: 24028.1, 0.00836456/step, 14.5067 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43756500 1866.6844 10245.7952 6911.6132 83.8703 -67744.3084 -619.7383 0.0000 0.0000 21806.0814 -27450.0021 308.1527 -49256.0835 -27271.7477 308.9481 51.1646 90.1746 311126.7857 22.3985 22.4309 PRESSURE: 43757000 -430.194 169.869 208.005 169.869 -1060.22 -153.106 208.005 -153.106 -267.259 GPRESSURE: 43757000 -429.783 77.2233 2.02371 180.359 -986.736 -190.245 254.505 -128.876 -222.745 PRESSAVG: 43757000 84.4711 13.6504 -27.7193 13.6504 -98.3316 5.3918 -27.7193 5.3918 32.5685 GPRESSAVG: 43757000 86.7985 14.2183 -26.7602 13.2652 -98.4064 5.71846 -28.6744 6.42687 31.8253 TIMING: 43757000 CPU: 24032.2, 0.00835733/step Wall: 24032.2, 0.00835733/step, 14.493 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43757000 1846.6014 10396.2969 6885.6889 75.7556 -67351.3046 -898.6941 0.0000 0.0000 21734.1200 -27311.5359 307.1358 -49045.6560 -27153.5431 308.3124 -585.8903 -546.4214 312337.8882 6.2360 6.7391 LDB: ============= START OF LOAD BALANCING ============== 24035.3 LDB: ============== END OF LOAD BALANCING =============== 24035.3 LDB: =============== DONE WITH MIGRATION ================ 24035.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24035.7 LDB: Largest compute 754 load 0.039223 is 13.2% of average load 0.296476 LDB: Average compute 0.010216 is 3.4% of average load 0.296476 LDB: TIME 24035.7 LOAD: AVG 0.296476 MAX 0.321858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 24035.7 LOAD: AVG 0.296476 MAX 0.321858 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 24035.7 LOAD: AVG 0.296476 MAX 0.312609 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 24035.7 LDB: =============== DONE WITH MIGRATION ================ 24035.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43757500 -143.049 -67.766 55.9574 -67.766 -396.183 -299.105 55.9574 -299.105 -204.072 GPRESSURE: 43757500 -261.515 -303.27 -53.9036 -115.914 -323.835 -335.815 129.125 -37.8824 -119.032 PRESSAVG: 43757500 39.1706 1.73455 -21.4285 1.73455 -42.7247 -34.1736 -21.4285 -34.1736 14.9645 GPRESSAVG: 43757500 38.4818 0.975288 -20.0187 -0.48629 -41.7434 -35.713 -21.0117 -32.5592 14.7315 TIMING: 43757500 CPU: 24036.4, 0.00840293/step Wall: 24036.4, 0.00840293/step, 14.5709 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43757500 1890.2091 10269.1031 6838.3947 76.5344 -67614.5958 -667.4811 0.0000 0.0000 21919.7241 -27288.1115 309.7587 -49207.8356 -27109.1535 309.2084 -247.7679 -234.7940 311111.8862 3.8035 3.8233 PRESSURE: 43758000 -363.726 12.4937 15.9371 12.4937 82.5037 251.317 15.9371 251.317 -268.222 GPRESSURE: 43758000 -477.621 -173.922 6.47499 -56.9015 70.9145 134.984 -51.625 225.236 -70.0947 PRESSAVG: 43758000 65.1092 -28.3048 -20.9094 -28.3048 -73.8471 10.8709 -20.9094 10.8709 30.795 GPRESSAVG: 43758000 64.9545 -29.8983 -20.4531 -30.3469 -71.8221 10.2603 -21.9002 11.0365 32.7077 TIMING: 43758000 CPU: 24040.7, 0.0084088/step Wall: 24040.7, 0.0084088/step, 14.5799 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43758000 1862.1813 10350.8007 6858.2517 85.9878 -67851.9902 -580.1805 0.0000 0.0000 21950.5452 -27324.4040 310.1942 -49274.9492 -27150.3671 310.3491 -183.1481 -158.9336 311019.0938 7.3524 8.6134 PRESSURE: 43758500 45.8012 -77.1895 -258.019 -77.1895 269.687 -44.7453 -258.019 -44.7453 -115.296 GPRESSURE: 43758500 5.67758 -186.716 -177.557 107.493 383.525 11.6893 -309.532 -67.9399 -99.8728 PRESSAVG: 43758500 62.6471 36.2126 9.57438 36.2126 -13.5274 -16.1911 9.57438 -16.1911 17.1865 GPRESSAVG: 43758500 62.3111 34.8352 10.4665 36.7509 -11.143 -15.8796 12.1742 -15.915 14.0125 TIMING: 43758500 CPU: 24044.8, 0.00833792/step Wall: 24044.8, 0.00833792/step, 14.4559 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43758500 1895.3247 10339.6284 6890.1120 89.8678 -67757.7088 -576.3940 0.0000 0.0000 22007.6775 -27111.4923 311.0016 -49119.1698 -26944.9064 309.5756 66.7306 96.4431 308879.7555 22.1021 21.7269 LDB: ============= START OF LOAD BALANCING ============== 24048.7 LDB: ============== END OF LOAD BALANCING =============== 24048.7 LDB: =============== DONE WITH MIGRATION ================ 24048.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24049 LDB: Largest compute 754 load 0.037459 is 12.6% of average load 0.297610 LDB: Average compute 0.010228 is 3.4% of average load 0.297610 LDB: TIME 24049 LOAD: AVG 0.29761 MAX 0.317038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.14 MB LDB: TIME 24049 LOAD: AVG 0.29761 MAX 0.317038 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: TIME 24049.1 LOAD: AVG 0.29761 MAX 0.313164 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.14 MB LDB: ============== END OF LOAD BALANCING =============== 24049.1 LDB: =============== DONE WITH MIGRATION ================ 24049.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43759000 -28.7175 583.407 446.043 583.407 25.8948 -105.798 446.043 -105.798 -455.984 GPRESSURE: 43759000 -27.9444 646.053 433.934 358.539 -36.198 -217.783 165.311 -194.494 -311.33 PRESSAVG: 43759000 73.8226 28.9588 39.0579 28.9588 -37.9603 17.2425 39.0579 17.2425 5.54897 GPRESSAVG: 43759000 73.4431 28.6628 36.5312 28.3142 -38.4468 17.3724 37.308 15.7792 5.84355 TIMING: 43759000 CPU: 24049, 0.00834476/step Wall: 24049, 0.00834477/step, 14.4666 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43759000 1870.7737 10416.3374 6855.3770 88.8657 -67732.4660 -569.9391 0.0000 0.0000 21984.9360 -27086.1153 310.6802 -49071.0512 -26912.0783 310.6268 -152.9354 -125.1575 312043.3721 13.8038 13.6133 PRESSURE: 43759500 110.287 146.592 -252.595 146.592 202.146 222.086 -252.595 222.086 231.128 GPRESSURE: 43759500 240.62 -25.498 -297.487 113.769 387.896 298.005 -405.084 275.628 9.78759 PRESSAVG: 43759500 27.7467 63.9454 -35.0064 63.9454 -15.238 18.7401 -35.0064 18.7401 -23.1781 GPRESSAVG: 43759500 28.1088 65.7969 -35.2696 64.5814 -15.6654 18.9981 -33.4718 19.7776 -22.0835 TIMING: 43759500 CPU: 24053.2, 0.0083944/step Wall: 24053.2, 0.0083944/step, 14.5515 hours remaining, 3845.140625 MB of memory in use. ENERGY: 43759500 1889.0242 10488.8128 6882.1750 75.4875 -67590.3680 -670.7715 0.0000 0.0000 22002.4329 -26923.2072 310.9275 -48925.6401 -26757.7556 311.5263 181.1872 212.7680 311270.7078 -3.5565 -3.2134 WRITING COORDINATES TO DCD FILE AT STEP 43760000 WRITING COORDINATES TO RESTART FILE AT STEP 43760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43760000 -17.4513 306.689 -142.489 306.689 -125.907 41.3314 -142.489 41.3314 -409.555 GPRESSURE: 43760000 -5.93987 372.858 -365.24 185.148 -110.639 -4.49973 -39.3935 132.707 -469.403 PRESSAVG: 43760000 44.4021 11.6244 -42.9481 11.6244 -9.41868 -2.7151 -42.9481 -2.7151 -27.5172 GPRESSAVG: 43760000 46.331 12.031 -41.3322 14.3705 -11.8745 -3.83719 -43.5328 -1.94976 -27.8603 TIMING: 43760000 CPU: 24057.4, 0.00846989/step Wall: 24057.4, 0.00846989/step, 14.6811 hours remaining, 3845.269531 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: 43760000 1881.2640 10378.2782 6839.4261 88.4123 -67834.6037 -541.8430 0.0000 0.0000 21807.4833 -27381.5828 308.1726 -49189.0662 -27203.5460 311.0025 -184.3046 -195.3274 310422.8807 2.4887 2.1987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43760000 LDB: ============= START OF LOAD BALANCING ============== 24062.2 LDB: ============== END OF LOAD BALANCING =============== 24062.2 LDB: =============== DONE WITH MIGRATION ================ 24062.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24062.5 LDB: Largest compute 130 load 0.037552 is 12.7% of average load 0.296526 LDB: Average compute 0.010206 is 3.4% of average load 0.296526 LDB: TIME 24062.5 LOAD: AVG 0.296526 MAX 0.324913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24062.5 LOAD: AVG 0.296526 MAX 0.324913 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24062.5 LOAD: AVG 0.296526 MAX 0.312651 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24062.5 LDB: =============== DONE WITH MIGRATION ================ 24062.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43760500 2.14847 -407.297 -94.4677 -407.297 15.3187 244.147 -94.4677 244.147 -198.847 GPRESSURE: 43760500 -61.2738 -307.768 -74.8028 -228.211 147.841 157.63 -206.369 53.6139 -194.708 PRESSAVG: 43760500 46.8795 -9.24166 -0.507151 -9.24166 -53.4457 78.2189 -0.507151 78.2189 -30.5196 GPRESSAVG: 43760500 45.5881 -8.65356 -0.832523 -9.07977 -53.7734 81.5053 -0.0411368 77.9702 -31.4384 TIMING: 43760500 CPU: 24061.6, 0.00839617/step Wall: 24061.6, 0.00839617/step, 14.5522 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43760500 1845.6289 10341.3114 6847.1076 81.1353 -67860.8763 -527.5454 0.0000 0.0000 21977.0979 -27296.1406 310.5695 -49273.2386 -27118.0432 310.2177 -60.4598 -36.0470 311269.9841 -12.3619 -13.2079 PRESSURE: 43761000 -534.034 -262.982 -272.653 -262.982 -357.565 230.313 -272.653 230.313 209.395 GPRESSURE: 43761000 -408.893 -426.876 -258.418 -206.132 -347.983 218.291 -215.583 327.279 186.948 PRESSAVG: 43761000 -1.43269 -27.5486 37.7322 -27.5486 -12.0621 13.977 37.7322 13.977 32.0963 GPRESSAVG: 43761000 0.298018 -27.5031 37.1513 -28.0384 -11.1016 11.1653 37.5034 15.5645 30.6657 TIMING: 43761000 CPU: 24065.8, 0.00836433/step Wall: 24065.8, 0.00836433/step, 14.4958 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43761000 1839.7290 10294.2938 6829.5708 83.0394 -67622.1384 -623.4173 0.0000 0.0000 21932.8702 -27266.0526 309.9445 -49198.9228 -27096.9091 310.8519 -227.4015 -189.9761 310797.9620 6.2005 6.6207 PRESSURE: 43761500 91.4564 164.815 675.524 164.815 318.956 -13.3096 675.524 -13.3096 -313.479 GPRESSURE: 43761500 87.8552 88.1207 450.811 137.869 286.262 98.1864 598.384 -147.069 -205.186 PRESSAVG: 43761500 2.68427 60.9593 -3.24528 60.9593 -74.9597 40.3599 -3.24528 40.3599 -27.9574 GPRESSAVG: 43761500 2.01407 60.7822 -4.01263 61.4541 -76.0432 40.3279 -2.17328 39.723 -26.7777 TIMING: 43761500 CPU: 24070, 0.00837901/step Wall: 24070, 0.00837901/step, 14.5201 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43761500 1849.5836 10287.0866 6839.1568 66.1467 -67686.0207 -630.3696 0.0000 0.0000 21793.2522 -27481.1644 307.9715 -49274.4166 -27315.0661 309.0212 32.3113 56.3102 311015.7422 -33.4109 -33.6023 LDB: ============= START OF LOAD BALANCING ============== 24075.6 LDB: ============== END OF LOAD BALANCING =============== 24075.6 LDB: =============== DONE WITH MIGRATION ================ 24075.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24075.9 LDB: Largest compute 754 load 0.037903 is 12.7% of average load 0.297697 LDB: Average compute 0.010230 is 3.4% of average load 0.297697 LDB: TIME 24075.9 LOAD: AVG 0.297697 MAX 0.330149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24075.9 LOAD: AVG 0.297697 MAX 0.330149 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24075.9 LOAD: AVG 0.297697 MAX 0.313795 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24075.9 LDB: =============== DONE WITH MIGRATION ================ 24075.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43762000 148.701 114.178 228.249 114.178 -110.313 -148.461 228.249 -148.461 30.0179 GPRESSURE: 43762000 268.572 -50.0846 417.762 75.3832 -131.89 -78.1646 323.898 -178.666 11.0305 PRESSAVG: 43762000 12.4421 -5.46175 -2.56307 -5.46175 -2.26807 40.1842 -2.56307 40.1842 -5.45122 GPRESSAVG: 43762000 15.0852 -6.50502 -1.12359 -4.70173 -3.45632 40.2615 -4.75223 40.3564 -6.00864 TIMING: 43762000 CPU: 24074.2, 0.00844485/step Wall: 24074.2, 0.00844485/step, 14.633 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43762000 1855.3469 10215.6425 6826.2818 75.5845 -67749.1678 -639.4219 0.0000 0.0000 21965.2770 -27450.4569 310.4024 -49415.7340 -27278.7668 309.7173 22.8018 49.2374 310189.1978 1.5743 1.8734 PRESSURE: 43762500 -115.523 0.611814 157.36 0.611814 42.3873 346.612 157.36 346.612 -822.52 GPRESSURE: 43762500 -81.1346 -127.209 223.426 -110.144 -39.4914 362.934 59.6181 286.379 -733.778 PRESSAVG: 43762500 -24.2291 -6.24215 -0.219236 -6.24215 57.3423 35.6973 -0.219236 35.6973 -3.25057 GPRESSAVG: 43762500 -24.8093 -5.25622 -1.12883 -5.31919 59.5495 34.7494 0.822221 34.3833 -3.27439 TIMING: 43762500 CPU: 24078.4, 0.00839552/step Wall: 24078.4, 0.00839552/step, 14.5464 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43762500 1877.6779 10411.7801 6797.8383 76.0916 -67732.4655 -657.4049 0.0000 0.0000 22125.0880 -27101.3946 312.6608 -49226.4826 -26922.0452 310.7305 -298.5520 -284.8014 311210.0830 9.9542 10.4886 PRESSURE: 43763000 -69.2525 46.7259 395.179 46.7259 38.0117 -175.239 395.179 -175.239 -440.603 GPRESSURE: 43763000 -99.4103 145.615 513.054 -103.876 -73.609 -117.834 303.599 -181.892 -301.073 PRESSAVG: 43763000 -15.3443 16.1043 0.289257 16.1043 40.4934 4.04163 0.289257 4.04163 9.56156 GPRESSAVG: 43763000 -14.7296 15.4044 1.48048 16.6636 37.4722 5.66359 -0.0857738 6.64573 9.49846 TIMING: 43763000 CPU: 24082.6, 0.00834318/step Wall: 24082.6, 0.00834318/step, 14.4546 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43763000 1854.0642 10381.4485 6809.9207 77.9779 -67573.3335 -787.8453 0.0000 0.0000 21959.6283 -27278.1392 310.3226 -49237.7675 -27101.8620 310.4407 -157.2814 -158.0308 310811.7216 11.5702 10.7470 PRESSURE: 43763500 -96.8298 -349.941 -139.386 -349.941 62.5227 -267.821 -139.386 -267.821 -373.933 GPRESSURE: 43763500 -137.901 -332.447 -15.5431 -305.055 76.612 -226.482 -90.9473 -293.53 -274.824 PRESSAVG: 43763500 -49.5688 2.43002 2.22519 2.43002 -52.0549 -69.2532 2.22519 -69.2532 -19.5618 GPRESSAVG: 43763500 -49.6298 -0.00749243 2.38627 5.80648 -53.8316 -69.9925 1.52232 -68.4377 -20.4167 TIMING: 43763500 CPU: 24086.8, 0.00844994/step Wall: 24086.8, 0.00844994/step, 14.6383 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43763500 1880.1191 10390.0651 6859.9484 87.3892 -67651.3507 -677.7736 0.0000 0.0000 22039.1160 -27072.4865 311.4459 -49111.6025 -26890.4650 310.9944 -136.0799 -112.0377 309915.6626 -40.3951 -41.2927 LDB: ============= START OF LOAD BALANCING ============== 24089 LDB: ============== END OF LOAD BALANCING =============== 24089 LDB: =============== DONE WITH MIGRATION ================ 24089 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24089.4 LDB: Largest compute 134 load 0.039107 is 13.1% of average load 0.297820 LDB: Average compute 0.010246 is 3.4% of average load 0.297820 LDB: TIME 24089.4 LOAD: AVG 0.29782 MAX 0.325813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24089.4 LOAD: AVG 0.29782 MAX 0.325813 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24089.4 LOAD: AVG 0.29782 MAX 0.313959 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24089.4 LDB: =============== DONE WITH MIGRATION ================ 24089.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43764000 -321.557 284.249 -104.942 284.249 -127.195 552.758 -104.942 552.758 66.2143 GPRESSURE: 43764000 -419.077 437.015 -60.3239 234.099 56.7648 378.883 162.499 506.444 57.2049 PRESSAVG: 43764000 44.1264 10.8005 12.4557 10.8005 -19.9419 -28.3584 12.4557 -28.3584 8.37215 GPRESSAVG: 43764000 41.2157 13.8681 8.76792 7.80062 -18.682 -27.5436 14.2093 -30.7735 9.98353 TIMING: 43764000 CPU: 24091, 0.00841923/step Wall: 24091, 0.00841923/step, 14.584 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43764000 1850.5187 10325.6411 6814.9613 89.6005 -67808.3326 -493.3731 0.0000 0.0000 22121.1553 -27099.8288 312.6052 -49220.9841 -26918.1838 310.7359 -127.5128 -101.7024 311091.0660 10.8522 10.8391 PRESSURE: 43764500 -548.374 -93.3711 -258.876 -93.3711 -105.353 -356.916 -258.876 -356.916 548.77 GPRESSURE: 43764500 -422.243 46.5801 -148.67 -75.4478 -160.724 -273.93 -286.978 -282.94 496.405 PRESSAVG: 43764500 -16.3982 29.3358 -10.2704 29.3358 0.670242 -27.6949 -10.2704 -27.6949 -14.4094 GPRESSAVG: 43764500 -18.3617 30.7316 -8.64136 27.9372 0.99651 -28.284 -13.868 -28.0215 -15.2172 TIMING: 43764500 CPU: 24095.2, 0.00837902/step Wall: 24095.2, 0.00837902/step, 14.5132 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43764500 1804.4759 10338.7319 6856.1586 89.3147 -67432.5134 -797.8344 0.0000 0.0000 21978.1797 -27163.4869 310.5848 -49141.6666 -26987.8541 310.7291 -34.9858 -28.8542 311567.8269 -10.0458 -10.8608 PRESSURE: 43765000 -915.204 -199.81 -417.527 -199.81 173.697 72.5571 -417.527 72.5571 333.784 GPRESSURE: 43765000 -913.447 -185.574 -398.684 -287.9 253.872 22.0211 -484.507 71.611 338.282 PRESSAVG: 43765000 -9.71579 29.0316 -42.2892 29.0316 68.4802 -32.0368 -42.2892 -32.0368 -2.37287 GPRESSAVG: 43765000 -8.76873 28.618 -42.3421 30.1562 66.7684 -31.5057 -42.1861 -30.0228 -1.54549 TIMING: 43765000 CPU: 24099.4, 0.0083961/step Wall: 24099.4, 0.0083961/step, 14.5416 hours remaining, 3845.269531 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: 43765000 1865.7228 10317.4063 6834.8348 87.4857 -67446.8987 -926.1274 0.0000 0.0000 22143.0406 -27124.5359 312.9145 -49267.5765 -26957.9325 310.2031 -135.9077 -107.0973 310717.5490 18.7972 18.8181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43765000 WRITING COORDINATES TO DCD FILE AT STEP 43765000 WRITING COORDINATES TO RESTART FILE AT STEP 43765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43765000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24102.5 LDB: ============== END OF LOAD BALANCING =============== 24102.5 LDB: =============== DONE WITH MIGRATION ================ 24102.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24102.9 LDB: Largest compute 754 load 0.038564 is 13.0% of average load 0.296342 LDB: Average compute 0.010209 is 3.4% of average load 0.296342 LDB: TIME 24102.9 LOAD: AVG 0.296342 MAX 0.320345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24102.9 LOAD: AVG 0.296342 MAX 0.320345 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24102.9 LOAD: AVG 0.296342 MAX 0.31253 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24102.9 LDB: =============== DONE WITH MIGRATION ================ 24102.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43765500 -83.1318 -232.915 83.9675 -232.915 176.985 139.654 83.9675 139.654 -27.9304 GPRESSURE: 43765500 -16.6861 -89.0767 2.10798 -130.66 251.081 142.707 34.8701 111.209 -61.2107 PRESSAVG: 43765500 -6.53376 -30.9954 -7.45882 -30.9954 50.6631 21.0786 -7.45882 21.0786 -33.2144 GPRESSAVG: 43765500 -6.87869 -33.3399 -9.06112 -30.786 50.155 22.8059 -7.03671 19.7871 -33.3471 TIMING: 43765500 CPU: 24103.7, 0.00850272/step Wall: 24103.7, 0.00850272/step, 14.7251 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43765500 1795.8717 10239.2426 6873.6930 89.2262 -67677.1293 -596.4505 0.0000 0.0000 22102.7373 -27172.8090 312.3449 -49275.5463 -26997.1987 310.7785 21.9741 57.7281 311816.9281 3.6383 3.3097 PRESSURE: 43766000 -167.336 204.079 239.183 204.079 -181.722 -130.84 239.183 -130.84 -217.855 GPRESSURE: 43766000 -248.809 195.757 265.673 178.594 -51.9755 -47.5178 526.712 -52.6382 -260.818 PRESSAVG: 43766000 25.8271 55.46 -52.2466 55.46 -37.5939 41.4293 -52.2466 41.4293 1.11083 GPRESSAVG: 43766000 27.3837 54.7042 -51.2297 55.5674 -35.5591 40.8606 -55.3517 41.9926 -0.0664528 TIMING: 43766000 CPU: 24107.8, 0.00832148/step Wall: 24107.8, 0.00832148/step, 14.41 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43766000 1887.1688 10374.2481 6800.2326 80.8204 -67475.2039 -771.9594 0.0000 0.0000 21922.0248 -27182.6685 309.7912 -49104.6933 -27020.0365 309.8091 -188.9711 -187.2008 311837.0180 -3.5520 -2.7473 PRESSURE: 43766500 -455.678 253.508 -110.05 253.508 55.5813 -304.211 -110.05 -304.211 752.692 GPRESSURE: 43766500 -247.599 20.2145 -132.047 149.932 84.1496 -393.004 -61.7676 -32.5926 557.784 PRESSAVG: 43766500 -47.9881 -2.22784 4.45819 -2.22784 28.3373 20.7328 4.45819 20.7328 -30.2934 GPRESSAVG: 43766500 -49.9332 -0.264657 5.24391 -2.19847 27.1215 21.2347 4.60632 20.3682 -30.8586 TIMING: 43766500 CPU: 24112, 0.0083553/step Wall: 24112, 0.00835531/step, 14.4674 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43766500 1847.3870 10375.9694 6834.9901 94.2739 -67691.9506 -576.3727 0.0000 0.0000 21886.6718 -27229.0310 309.2916 -49115.7029 -27054.2174 310.0120 117.5316 131.4447 310388.8396 -16.6480 -17.8901 LDB: ============= START OF LOAD BALANCING ============== 24115.9 LDB: ============== END OF LOAD BALANCING =============== 24115.9 LDB: =============== DONE WITH MIGRATION ================ 24115.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24116.2 LDB: Largest compute 134 load 0.038787 is 13.1% of average load 0.296289 LDB: Average compute 0.010208 is 3.4% of average load 0.296289 LDB: TIME 24116.2 LOAD: AVG 0.296289 MAX 0.317972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24116.2 LOAD: AVG 0.296289 MAX 0.317972 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24116.2 LOAD: AVG 0.296289 MAX 0.312274 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24116.2 LDB: =============== DONE WITH MIGRATION ================ 24116.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43767000 -409.281 -339.738 -88.9717 -339.738 -436.682 -115.447 -88.9717 -115.447 130.65 GPRESSURE: 43767000 -260.438 -444.218 -46.8703 -318.204 -451.376 -22.123 48.3882 -31.1435 39.0158 PRESSAVG: 43767000 -39.8948 25.455 26.2676 25.455 50.2349 -44.2642 26.2676 -44.2642 26.4062 GPRESSAVG: 43767000 -40.2367 25.5093 24.9623 24.4159 49.958 -42.4368 26.8113 -43.1476 25.8524 TIMING: 43767000 CPU: 24116.2, 0.00835659/step Wall: 24116.2, 0.00835659/step, 14.4685 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43767000 1879.0513 10195.5104 6872.2555 87.0473 -67590.3917 -806.2889 0.0000 0.0000 21897.2125 -27465.6036 309.4406 -49362.8161 -27290.3640 309.7940 -238.4375 -224.2660 310720.1025 12.2488 11.8579 PRESSURE: 43767500 -461.687 82.5295 332.456 82.5295 652.695 -70.2571 332.456 -70.2571 -261.616 GPRESSURE: 43767500 -232.09 167.796 493.542 77.8507 446.434 -52.3477 57.8445 -28.1957 -273.715 PRESSAVG: 43767500 -63.5008 21.0974 -46.9855 21.0974 19.9928 -41.5774 -46.9855 -41.5774 -34.7377 GPRESSAVG: 43767500 -62.0871 22.5345 -47.6669 22.0892 15.8917 -41.5524 -46.884 -41.6573 -34.7645 TIMING: 43767500 CPU: 24120.4, 0.00837145/step Wall: 24120.4, 0.00837145/step, 14.4931 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43767500 1840.3734 10326.2628 6760.1526 95.4121 -67484.6251 -848.9938 0.0000 0.0000 21779.0600 -27532.3580 307.7709 -49311.4180 -27356.0341 308.8185 -23.5364 -19.7903 311178.5169 -26.0819 -26.9866 PRESSURE: 43768000 -615.809 -168.3 257.548 -168.3 -501.746 -243.689 257.548 -243.689 -794.147 GPRESSURE: 43768000 -635.44 205.022 159.601 -182.362 -442.776 -30.8649 169.178 -75.493 -723.448 PRESSAVG: 43768000 -5.52753 -0.00177521 -2.60232 -0.00177517 -20.4575 -30.7449 -2.60232 -30.7449 -28.7415 GPRESSAVG: 43768000 -6.16507 0.0181822 -3.5385 0.180906 -21.5993 -32.8982 -2.00139 -29.1122 -27.3155 TIMING: 43768000 CPU: 24124.5, 0.00836047/step Wall: 24124.5, 0.00836047/step, 14.4729 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43768000 1913.9360 10422.7784 6815.2937 88.7829 -67795.6917 -766.6571 0.0000 0.0000 21957.3376 -27364.2202 310.2902 -49321.5578 -27195.2627 309.4674 -637.2340 -600.5547 310599.0913 -18.2422 -18.3599 LDB: ============= START OF LOAD BALANCING ============== 24129.3 LDB: ============== END OF LOAD BALANCING =============== 24129.3 LDB: =============== DONE WITH MIGRATION ================ 24129.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24129.6 LDB: Largest compute 2950 load 0.040109 is 13.5% of average load 0.296244 LDB: Average compute 0.010205 is 3.4% of average load 0.296244 LDB: TIME 24129.6 LOAD: AVG 0.296244 MAX 0.327874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24129.6 LOAD: AVG 0.296244 MAX 0.327874 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24129.6 LOAD: AVG 0.296244 MAX 0.312137 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24129.6 LDB: =============== DONE WITH MIGRATION ================ 24129.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43768500 -259.048 42.3659 -301.259 42.3659 40.118 -138.119 -301.259 -138.119 293.282 GPRESSURE: 43768500 -98.3413 73.6831 -209.627 81.972 150.288 -170.944 -313.908 -48.9437 114.418 PRESSAVG: 43768500 54.6739 -39.7844 -14.3875 -39.7844 -18.9494 -50.6751 -14.3875 -50.6751 0.804987 GPRESSAVG: 43768500 54.4521 -41.1187 -14.5996 -38.6581 -18.1979 -46.6806 -13.9044 -54.4102 -0.0886468 TIMING: 43768500 CPU: 24128.8, 0.00842491/step Wall: 24128.8, 0.00842491/step, 14.5833 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43768500 1904.4553 10493.2176 6843.2601 87.8016 -67939.8992 -603.9178 0.0000 0.0000 21870.2441 -27344.8382 309.0595 -49215.0823 -27169.9311 310.1874 24.7843 55.4550 311306.6377 12.1765 12.0552 PRESSURE: 43769000 350.057 -199.072 50.5333 -199.072 -597.015 336.707 50.5333 336.707 -1047.66 GPRESSURE: 43769000 271.404 -178.646 -128.539 -281.178 -427.972 297.253 136.321 440.35 -1113.69 PRESSAVG: 43769000 35.3116 -25.2911 28.3879 -25.2911 -54.1273 -3.89027 28.3879 -3.89027 15.1754 GPRESSAVG: 43769000 34.2354 -25.4295 28.5659 -25.897 -52.0637 -3.37111 28.6703 -3.12862 15.5366 TIMING: 43769000 CPU: 24132.9, 0.00838477/step Wall: 24132.9, 0.00838477/step, 14.5126 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43769000 1901.9973 10345.6766 6873.7227 86.7448 -67484.8899 -868.0230 0.0000 0.0000 21998.7591 -27146.0123 310.8756 -49144.7714 -26976.9670 310.2149 -431.5402 -423.4179 310771.4892 -1.2134 -0.7639 PRESSURE: 43769500 -143.358 -25.6126 -174.549 -25.6126 323.54 -32.9163 -174.549 -32.9163 -79.8032 GPRESSURE: 43769500 -183.636 -166.887 -210.556 -1.10031 365.113 71.8085 -77.7005 -73.8846 -75.275 PRESSAVG: 43769500 4.86372 -17.915 -0.841295 -17.915 -50.1491 -20.5362 -0.841295 -20.5362 -6.81481 GPRESSAVG: 43769500 4.28166 -18.9057 0.0812754 -18.373 -49.8758 -23.075 -1.11237 -19.6638 -6.27928 TIMING: 43769500 CPU: 24137.2, 0.00844944/step Wall: 24137.2, 0.00844944/step, 14.6234 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43769500 1915.6838 10344.7063 6851.8889 78.7405 -67778.3662 -654.6953 0.0000 0.0000 22140.9338 -27101.1082 312.8847 -49242.0420 -26907.2837 311.0540 33.4597 35.4007 310485.0034 -17.3667 -17.2912 LDB: ============= START OF LOAD BALANCING ============== 24142.8 LDB: ============== END OF LOAD BALANCING =============== 24142.8 LDB: =============== DONE WITH MIGRATION ================ 24142.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24143.1 LDB: Largest compute 134 load 0.040356 is 13.6% of average load 0.297135 LDB: Average compute 0.010236 is 3.4% of average load 0.297135 LDB: TIME 24143.1 LOAD: AVG 0.297135 MAX 0.324375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24143.1 LOAD: AVG 0.297135 MAX 0.324375 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24143.1 LOAD: AVG 0.297135 MAX 0.313032 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24143.1 LDB: =============== DONE WITH MIGRATION ================ 24143.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43770000 WRITING COORDINATES TO RESTART FILE AT STEP 43770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43770000 466.22 439.353 -332.266 439.353 246.542 257.367 -332.266 257.367 318.735 GPRESSURE: 43770000 570.28 562.138 -322.057 359.705 383.982 241.083 -429.777 237.826 128.002 PRESSAVG: 43770000 -4.83772 14.344 -43.6729 14.344 9.62116 11.4686 -43.6729 11.4686 -5.78567 GPRESSAVG: 43770000 -5.60842 14.442 -44.5518 13.7714 9.59936 13.2082 -42.723 11.7933 -5.12466 TIMING: 43770000 CPU: 24141.5, 0.00860376/step Wall: 24141.5, 0.00860376/step, 14.8893 hours remaining, 3845.269531 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: 43770000 1899.4399 10287.5288 6806.4690 86.0607 -67441.4237 -834.2036 0.0000 0.0000 22156.0687 -27040.0601 313.0986 -49196.1288 -26867.1813 311.5409 343.8326 360.7549 309955.9899 -0.3341 -0.3779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43770000 PRESSURE: 43770500 -176.541 -161.697 35.6952 -161.697 -271.49 -263.512 35.6952 -263.512 23.2894 GPRESSURE: 43770500 -188.812 -204.826 2.8102 -17.3969 -226.77 -369.248 319.767 -498.399 -30.7979 PRESSAVG: 43770500 5.75038 -28.4707 -8.24688 -28.4707 -26.692 -21.9773 -8.24688 -21.9773 8.33754 GPRESSAVG: 43770500 7.4064 -28.6873 -7.9843 -28.013 -28.2642 -21.8634 -6.92089 -26.61 9.58347 TIMING: 43770500 CPU: 24145.7, 0.0083653/step Wall: 24145.7, 0.0083653/step, 14.4755 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43770500 1944.8876 10367.2769 6869.4430 78.5790 -67736.0608 -620.3290 0.0000 0.0000 21939.0094 -27157.1939 310.0312 -49096.2033 -26990.3236 311.8268 -141.5802 -148.7932 312026.5552 -4.2014 -3.7581 PRESSURE: 43771000 153.16 51.8962 -200.928 51.8962 -89.5609 -333.514 -200.928 -333.514 -104.399 GPRESSURE: 43771000 351.238 49.1235 -85.0239 17.511 -156.214 -293.392 -304.213 -395.268 -201.664 PRESSAVG: 43771000 0.734745 -28.0014 -63.0925 -28.0014 16.885 1.32644 -63.0925 1.32644 -0.40977 GPRESSAVG: 43771000 0.915852 -26.2957 -61.4718 -28.2552 16.9095 -0.427291 -62.6104 3.97005 -1.15249 TIMING: 43771000 CPU: 24149.8, 0.00835075/step Wall: 24149.8, 0.00835075/step, 14.4491 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43771000 1823.2039 10287.4218 6817.3899 93.1390 -67742.6085 -578.8124 0.0000 0.0000 22133.2898 -27166.9765 312.7767 -49300.2663 -27003.9074 310.5569 -13.6000 -2.2132 312022.4096 5.7367 5.5576 PRESSURE: 43771500 190.469 21.7762 88.9995 21.7762 174.031 -14.8894 88.9995 -14.8894 -546.302 GPRESSURE: 43771500 232.34 173.519 59.4161 -243.436 -111.503 56.2482 88.1316 -239.327 -248.761 PRESSAVG: 43771500 -35.7266 -25.3585 -60.9072 -25.3585 49.2691 -49.0926 -60.9072 -49.0926 -7.01035 GPRESSAVG: 43771500 -36.2307 -25.7396 -61.8922 -26.0356 50.2971 -51.2407 -61.3107 -48.913 -7.16233 TIMING: 43771500 CPU: 24154, 0.00832136/step Wall: 24154, 0.00832136/step, 14.3971 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43771500 1846.2573 10284.8420 6838.1380 91.3727 -67421.4952 -702.7168 0.0000 0.0000 21965.4733 -27098.1286 310.4052 -49063.6019 -26932.2062 310.4820 -60.6007 -42.6416 311411.9352 2.1774 2.3014 LDB: ============= START OF LOAD BALANCING ============== 24156.2 LDB: ============== END OF LOAD BALANCING =============== 24156.2 LDB: =============== DONE WITH MIGRATION ================ 24156.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24156.6 LDB: Largest compute 134 load 0.037477 is 12.6% of average load 0.296457 LDB: Average compute 0.010194 is 3.4% of average load 0.296457 LDB: TIME 24156.6 LOAD: AVG 0.296457 MAX 0.319135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24156.6 LOAD: AVG 0.296457 MAX 0.319135 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24156.6 LOAD: AVG 0.296457 MAX 0.312687 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24156.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24156.6 PRESSURE: 43772000 -276.256 174.647 -250.165 174.647 103.877 -91.6077 -250.165 -91.6077 441.173 GPRESSURE: 43772000 -222.187 63.5078 -115.12 72.3057 3.4604 -213.464 -253.539 1.02723 520.711 PRESSAVG: 43772000 -59.7509 16.8911 37.1442 16.8911 19.5516 -1.44186 37.1442 -1.44186 2.41554 GPRESSAVG: 43772000 -58.3931 17.2359 39.3407 17.7223 20.9675 -1.33342 36.787 -2.13642 3.42373 TIMING: 43772000 CPU: 24158.2, 0.00838772/step Wall: 24158.2, 0.00838771/step, 14.5107 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43772000 1882.4951 10385.2621 6762.5594 65.6539 -67504.3735 -676.1635 0.0000 0.0000 21950.8713 -27133.6952 310.1988 -49084.5665 -26957.4515 310.9243 89.5980 100.6614 311331.6033 -12.5946 -11.3340 PRESSURE: 43772500 31.2917 345.764 484.089 345.764 -388.176 -0.906609 484.089 -0.906609 -293.147 GPRESSURE: 43772500 -58.9833 249.073 542.957 421.296 -290.289 25.994 410.725 -46.904 -311.392 PRESSAVG: 43772500 -40.8484 -1.87424 -28.7191 -1.87424 29.2438 25.9113 -28.7191 25.9113 17.8285 GPRESSAVG: 43772500 -41.7187 -1.63822 -29.6623 -1.60271 26.8251 25.6381 -28.2935 27.6423 18.0029 TIMING: 43772500 CPU: 24162.4, 0.0083346/step Wall: 24162.4, 0.0083346/step, 14.4177 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43772500 1888.7617 10276.6273 6848.4816 77.8595 -67519.1032 -899.9252 0.0000 0.0000 21779.8653 -27547.4331 307.7823 -49327.2983 -27376.6073 310.2697 -216.6772 -220.2214 310160.1409 2.0747 1.0364 PRESSURE: 43773000 -830.675 201.697 -130.21 201.697 -744.588 -91.5585 -130.21 -91.5585 371.911 GPRESSURE: 43773000 -768.475 158.327 -184.82 130.732 -570.843 -15.4824 -193.732 -223.225 143.364 PRESSAVG: 43773000 25.9795 -13.429 -85.1101 -13.429 -10.4053 -100.854 -85.1101 -100.854 -53.0136 GPRESSAVG: 43773000 25.6727 -12.7956 -83.258 -13.5017 -9.90953 -102.616 -85.8466 -99.2423 -51.8814 TIMING: 43773000 CPU: 24166.5, 0.00836703/step Wall: 24166.5, 0.00836703/step, 14.4726 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43773000 1875.7850 10443.7936 6798.4306 74.8664 -67687.9042 -791.5933 0.0000 0.0000 21814.5758 -27472.0462 308.2728 -49286.6219 -27308.7436 310.0478 -401.1174 -398.6513 309458.4574 -12.4798 -12.0394 LDB: ============= START OF LOAD BALANCING ============== 24169.6 LDB: ============== END OF LOAD BALANCING =============== 24169.6 LDB: =============== DONE WITH MIGRATION ================ 24169.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24169.9 LDB: Largest compute 143 load 0.039772 is 13.4% of average load 0.297649 LDB: Average compute 0.010250 is 3.4% of average load 0.297649 LDB: TIME 24170 LOAD: AVG 0.297649 MAX 0.325087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24170 LOAD: AVG 0.297649 MAX 0.325087 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24170 LOAD: AVG 0.297649 MAX 0.313756 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24170 LDB: =============== DONE WITH MIGRATION ================ 24170 Info: useSync: 1 useProxySync: 0 PRESSURE: 43773500 426.958 -569.402 317.399 -569.402 -402.288 420.713 317.399 420.713 -432.668 GPRESSURE: 43773500 509.234 -419.557 249.663 -619.539 -354.169 487.255 345.384 482.191 -404.684 PRESSAVG: 43773500 -7.63065 -12.9167 -11.6224 -12.9167 33.0687 -25.581 -11.6224 -25.581 5.29459 GPRESSAVG: 43773500 -7.39029 -12.5124 -13.3703 -12.6649 29.2146 -25.6677 -11.4321 -23.2902 6.77313 TIMING: 43773500 CPU: 24170.8, 0.00842781/step Wall: 24170.8, 0.00842781/step, 14.5766 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43773500 1858.0946 10298.6558 6797.7559 79.7691 -68090.5957 -518.4903 0.0000 0.0000 22019.7563 -27555.0543 311.1723 -49574.8106 -27393.0588 309.4429 -135.9992 -83.2065 308970.9184 10.2442 9.5325 PRESSURE: 43774000 308.565 -237.611 -381.647 -237.611 323.703 102.14 -381.647 102.14 -373.48 GPRESSURE: 43774000 225.785 54.4236 -398.25 -193.828 365.051 132.294 -348.933 86.3985 -243.659 PRESSAVG: 43774000 -50.6962 9.65848 47.9487 9.65848 -8.18887 17.7028 47.9487 17.7028 11.1143 GPRESSAVG: 43774000 -53.3594 8.35932 46.6525 10.6067 -7.73933 17.9385 46.6482 15.2124 10.3076 TIMING: 43774000 CPU: 24174.9, 0.00839626/step Wall: 24174.9, 0.00839626/step, 14.5209 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43774000 1825.4633 10231.6910 6834.2964 75.2567 -67667.8658 -822.7910 0.0000 0.0000 21934.0026 -27589.9468 309.9605 -49523.9494 -27418.1126 308.7265 86.2628 115.7256 310230.7544 -15.9236 -16.9304 PRESSURE: 43774500 386.195 -203.556 231.52 -203.556 582.952 5.42698 231.52 5.42698 -214.439 GPRESSURE: 43774500 551.451 -415.67 153.957 -171.828 531.189 -91.1391 274.153 178.253 -210.404 PRESSAVG: 43774500 0.4077 3.83931 -10.6956 3.83931 -25.1852 -4.69437 -10.6956 -4.69437 33.235 GPRESSAVG: 43774500 1.18929 2.35677 -11.6066 3.8951 -26.1475 -5.47978 -12.3928 -3.60903 32.1508 TIMING: 43774500 CPU: 24179.1, 0.00835112/step Wall: 24179.1, 0.00835112/step, 14.4416 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43774500 1891.0348 10275.7215 6777.9433 71.5603 -68013.0145 -573.4644 0.0000 0.0000 22045.2017 -27525.0174 311.5319 -49570.2190 -27352.4974 307.7311 251.5693 290.7451 310428.0264 2.8192 2.3975 LDB: ============= START OF LOAD BALANCING ============== 24183 LDB: ============== END OF LOAD BALANCING =============== 24183 LDB: =============== DONE WITH MIGRATION ================ 24183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24183.4 LDB: Largest compute 143 load 0.041377 is 13.9% of average load 0.297454 LDB: Average compute 0.010218 is 3.4% of average load 0.297454 LDB: TIME 24183.4 LOAD: AVG 0.297454 MAX 0.323606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24183.4 LOAD: AVG 0.297454 MAX 0.323606 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24183.4 LOAD: AVG 0.297454 MAX 0.313728 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24183.4 LDB: =============== DONE WITH MIGRATION ================ 24183.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43775000 WRITING COORDINATES TO RESTART FILE AT STEP 43775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43775000 465.38 -360.228 466.345 -360.228 146.712 -105.846 466.345 -105.846 -431.08 GPRESSURE: 43775000 495.233 -436.564 517.18 -165.717 132.855 -61.752 241.378 -37.0674 -413.129 PRESSAVG: 43775000 0.851096 -63.9609 36.7222 -63.9609 -49.826 -14.6668 36.7222 -14.6668 11.1007 GPRESSAVG: 43775000 1.75179 -63.2159 37.6921 -67.0151 -49.1829 -14.1564 35.0873 -16.8934 11.0368 TIMING: 43775000 CPU: 24183.3, 0.00843402/step Wall: 24183.3, 0.00843402/step, 14.5838 hours remaining, 3845.269531 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: 43775000 1864.3794 10408.7153 6799.0670 76.6767 -67594.2647 -866.8363 0.0000 0.0000 21797.4952 -27514.7673 308.0314 -49312.2625 -27351.3778 309.6365 60.3374 71.6532 310231.1248 -12.6247 -12.1314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43775000 PRESSURE: 43775500 -371.792 -81.8648 -78.8646 -81.8648 -538.97 137.421 -78.8646 137.421 -493.001 GPRESSURE: 43775500 -313.17 -84.968 -203.948 -8.83263 -464.967 147.136 138.267 90.9545 -514.22 PRESSAVG: 43775500 1.39735 -46.1555 30.6646 -46.1555 41.2418 9.80654 30.6646 9.80654 -15.5466 GPRESSAVG: 43775500 0.883834 -48.9265 29.9737 -45.2798 41.9553 9.38582 33.3693 10.7038 -14.3333 TIMING: 43775500 CPU: 24187.6, 0.0084192/step Wall: 24187.6, 0.0084192/step, 14.557 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43775500 1860.6550 10363.7130 6810.9323 72.0376 -67313.9038 -847.5679 0.0000 0.0000 22016.7043 -27037.4294 311.1292 -49054.1337 -26872.7917 310.1900 -467.9211 -430.7858 311857.0974 9.0308 9.5019 PRESSURE: 43776000 496.876 11.9265 431.8 11.9265 -510.696 158.717 431.8 158.717 -250.82 GPRESSURE: 43776000 475.961 167.533 423.07 -172.134 -417.938 24.0055 240.963 -67.7352 -256.376 PRESSAVG: 43776000 14.6166 -43.3478 50.2996 -43.3478 -63.3538 70.3633 50.2996 70.3633 19.9312 GPRESSAVG: 43776000 14.865 -44.0561 49.8453 -44.156 -64.8053 68.2919 51.3912 69.1572 21.0451 TIMING: 43776000 CPU: 24191.8, 0.00844841/step Wall: 24191.8, 0.00844841/step, 14.6064 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43776000 1760.1765 10435.2323 6889.1316 75.7631 -67331.3938 -993.8949 0.0000 0.0000 22071.6732 -27093.3119 311.9060 -49164.9851 -26918.7720 311.9765 -88.2130 -66.1179 310289.0932 -9.6020 -9.6317 LDB: ============= START OF LOAD BALANCING ============== 24196.5 LDB: ============== END OF LOAD BALANCING =============== 24196.5 LDB: =============== DONE WITH MIGRATION ================ 24196.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24196.9 LDB: Largest compute 2950 load 0.038821 is 13.0% of average load 0.298172 LDB: Average compute 0.010243 is 3.4% of average load 0.298172 LDB: TIME 24196.9 LOAD: AVG 0.298172 MAX 0.31986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24196.9 LOAD: AVG 0.298172 MAX 0.31986 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24196.9 LOAD: AVG 0.298172 MAX 0.314454 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24196.9 LDB: =============== DONE WITH MIGRATION ================ 24196.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43776500 -74.8043 -35.5541 50.3185 -35.5541 -395.885 -336.993 50.3185 -336.993 91.4438 GPRESSURE: 43776500 45.6252 46.6139 -15.7319 -11.9225 -314.898 -360.859 23.6011 -390.731 24.226 PRESSAVG: 43776500 8.89207 -42.4323 33.1911 -42.4323 -25.1453 47.0211 33.1911 47.0211 -4.81391 GPRESSAVG: 43776500 6.82934 -43.0788 31.2322 -41.6785 -23.9346 46.6877 33.6113 44.9089 -5.18865 TIMING: 43776500 CPU: 24196, 0.008458/step Wall: 24196, 0.008458/step, 14.6218 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43776500 1842.5877 10499.1900 6869.1944 84.1448 -67720.6323 -741.6360 0.0000 0.0000 21851.1260 -27316.0254 308.7893 -49167.1514 -27153.9329 310.6175 -126.4152 -81.6823 309574.7325 -7.0224 -7.4313 PRESSURE: 43777000 -178.991 327.265 -202.641 327.265 -428.353 127.375 -202.641 127.375 870.176 GPRESSURE: 43777000 -42.6787 333.255 -21.8737 159.182 -436.165 283.918 -4.5481 135.041 898.869 PRESSAVG: 43777000 -20.0934 -12.5382 -2.14666 -12.5382 50.9947 -32.8424 -2.14666 -32.8424 4.27469 GPRESSAVG: 43777000 -20.1172 -12.9327 -2.14318 -15.0066 51.4221 -33.1249 -2.02228 -32.968 5.2253 TIMING: 43777000 CPU: 24200.2, 0.00840885/step Wall: 24200.2, 0.00840885/step, 14.5356 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43777000 1856.1257 10412.7522 6794.1651 81.1056 -67404.2362 -808.1134 0.0000 0.0000 21832.0930 -27236.1081 308.5203 -49068.2010 -27062.1684 309.7497 87.6108 140.0086 310266.6807 11.7253 12.1767 PRESSURE: 43777500 -62.3259 -9.73334 408.66 -9.73334 -317.78 163.26 408.66 163.26 -336.941 GPRESSURE: 43777500 -41.4282 34.0854 438.798 27.6317 -356.362 86.3712 209.505 42.0113 -240.722 PRESSAVG: 43777500 -31.572 17.6199 -13.2339 17.6199 6.29681 -23.215 -13.2339 -23.215 -3.87943 GPRESSAVG: 43777500 -32.5338 18.8745 -13.849 19.5164 5.8336 -24.7246 -14.5775 -22.0718 -4.61657 TIMING: 43777500 CPU: 24204.4, 0.00838444/step Wall: 24204.4, 0.00838444/step, 14.4923 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43777500 1869.4384 10374.6029 6820.0793 82.9946 -67631.6453 -704.4159 0.0000 0.0000 21843.9316 -27345.0143 308.6876 -49188.9460 -27173.5602 310.4994 -239.0156 -212.8373 309830.4164 -9.7182 -10.4389 LDB: ============= START OF LOAD BALANCING ============== 24210 LDB: ============== END OF LOAD BALANCING =============== 24210 LDB: =============== DONE WITH MIGRATION ================ 24210 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24210.3 LDB: Largest compute 140 load 0.038018 is 12.8% of average load 0.297110 LDB: Average compute 0.010243 is 3.4% of average load 0.297110 LDB: TIME 24210.3 LOAD: AVG 0.29711 MAX 0.317446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24210.3 LOAD: AVG 0.29711 MAX 0.317446 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24210.3 LOAD: AVG 0.29711 MAX 0.31253 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24210.3 LDB: =============== DONE WITH MIGRATION ================ 24210.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43778000 216.749 -94.9468 51.2805 -94.9468 137.07 324.911 51.2805 324.911 151.072 GPRESSURE: 43778000 150.591 133.002 34.9183 -1.97293 170.321 252.001 90.9724 439.671 219.93 PRESSAVG: 43778000 8.95695 -16.3297 20.9955 -16.3297 60.4898 23.9232 20.9955 23.9232 2.91322 GPRESSAVG: 43778000 8.97466 -15.3783 21.3501 -17.1626 58.2643 23.8203 24.0764 22.6667 2.89286 TIMING: 43778000 CPU: 24208.6, 0.00843304/step Wall: 24208.6, 0.00843304/step, 14.5751 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43778000 1847.4998 10372.6078 6859.1416 72.9208 -67691.3282 -626.8802 0.0000 0.0000 21836.4403 -27329.5983 308.5818 -49166.0386 -27157.2348 310.2606 168.2967 180.2810 310143.0912 24.1200 23.3773 PRESSURE: 43778500 -287.43 -373.682 -201.209 -373.682 233.745 339.076 -201.209 339.076 -403.146 GPRESSURE: 43778500 -251.004 -355.87 -61.4985 -198.409 86.7947 259.746 -64.9055 403.971 -292.983 PRESSAVG: 43778500 -108.734 25.5385 27.1143 25.5385 132.419 -3.25357 27.1143 -3.25357 -4.77282 GPRESSAVG: 43778500 -106.383 26.5521 29.9474 26.159 132.453 -4.12691 26.9156 -5.50343 -6.11217 TIMING: 43778500 CPU: 24212.8, 0.00843373/step Wall: 24212.8, 0.00843373/step, 14.5751 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43778500 1894.4430 10351.5172 6872.7602 81.4210 -67837.6591 -572.3023 0.0000 0.0000 22162.7748 -27047.0452 313.1934 -49209.8200 -26876.3446 311.3245 -152.2771 -152.3972 312387.5148 6.3038 6.6527 PRESSURE: 43779000 -847.625 -109.976 -38.1349 -109.976 -533.349 -230.014 -38.1349 -230.014 -33.6583 GPRESSURE: 43779000 -852.118 -109.927 -67.8149 23.4459 -448.529 -105.446 -103.02 -421.247 -79.4045 PRESSAVG: 43779000 -140.498 -41.776 16.7619 -41.776 84.7199 26.4101 16.7619 26.4101 -7.92593 GPRESSAVG: 43779000 -141.112 -42.146 15.7214 -43.0809 87.196 28.0012 15.7194 27.1934 -8.76202 TIMING: 43779000 CPU: 24217, 0.00839182/step Wall: 24217, 0.00839181/step, 14.5015 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43779000 1848.7020 10379.1552 6889.9454 82.6397 -67498.3669 -855.4782 0.0000 0.0000 21840.4997 -27312.9030 308.6391 -49153.4027 -27139.9749 310.2546 -471.5442 -460.0172 312523.3820 -21.2346 -20.8927 PRESSURE: 43779500 -808.494 -47.5163 -7.797 -47.5163 17.8333 186.316 -7.797 186.316 -702.185 GPRESSURE: 43779500 -706.365 -34.7797 -52.8357 -119.614 49.8403 205.941 -269.891 102.619 -744.033 PRESSAVG: 43779500 -44.954 -79.905 11.7076 -79.905 46.604 15.0498 11.7076 15.0498 9.66645 GPRESSAVG: 43779500 -44.9591 -82.4564 10.7941 -78.6324 48.7051 14.7534 7.818 16.0654 10.5497 TIMING: 43779500 CPU: 24221.2, 0.00840244/step Wall: 24221.2, 0.00840244/step, 14.5187 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43779500 1844.3017 10424.5349 6885.8008 80.9366 -67822.8614 -684.3138 0.0000 0.0000 22115.7901 -27155.8111 312.5294 -49271.6012 -26980.9943 310.1418 -497.6154 -466.8525 312112.9101 3.7721 4.7652 LDB: ============= START OF LOAD BALANCING ============== 24223.5 LDB: ============== END OF LOAD BALANCING =============== 24223.5 LDB: =============== DONE WITH MIGRATION ================ 24223.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24223.8 LDB: Largest compute 952 load 0.041546 is 14.0% of average load 0.296296 LDB: Average compute 0.010168 is 3.4% of average load 0.296296 LDB: TIME 24223.8 LOAD: AVG 0.296296 MAX 0.323935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24223.8 LOAD: AVG 0.296296 MAX 0.323935 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24223.8 LOAD: AVG 0.296296 MAX 0.312382 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24223.8 LDB: =============== DONE WITH MIGRATION ================ 24223.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43780000 WRITING COORDINATES TO RESTART FILE AT STEP 43780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43780000 -679.98 84.493 -337.793 84.493 -469.685 288.13 -337.793 288.13 -111.567 GPRESSURE: 43780000 -546.236 -80.2974 -410.265 121.299 -513.833 355.302 -260.851 319.711 -217.871 PRESSAVG: 43780000 -19.4687 14.6617 -61.0285 14.6617 21.2952 1.50293 -61.0285 1.50293 6.53384 GPRESSAVG: 43780000 -19.6606 16.1001 -58.7846 15.7425 21.4329 2.5293 -59.4923 2.09696 6.39452 TIMING: 43780000 CPU: 24225.5, 0.00845632/step Wall: 24225.5, 0.00845632/step, 14.6106 hours remaining, 3845.269531 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: 43780000 1841.6198 10410.0871 6792.1533 85.4564 -67586.1223 -730.0441 0.0000 0.0000 22180.1339 -27006.7159 313.4387 -49186.8498 -26824.9765 312.0825 -420.4110 -425.9802 311249.5375 2.7868 2.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43780000 PRESSURE: 43780500 -931.624 177.106 -196.347 177.106 1.47318 -250.475 -196.347 -250.475 -131.444 GPRESSURE: 43780500 -776.348 194.138 -122.058 73.008 -0.312175 -134.035 -165.389 -136.654 -273.666 PRESSAVG: 43780500 -29.7274 38.8524 -1.7089 38.8524 35.7494 -15.995 -1.7089 -15.995 -7.69808 GPRESSAVG: 43780500 -28.9915 36.7947 -2.96863 40.5563 35.0229 -16.0119 -2.92396 -15.9908 -9.03892 TIMING: 43780500 CPU: 24229.6, 0.00836493/step Wall: 24229.6, 0.00836493/step, 14.4516 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43780500 1890.9402 10505.8464 6812.0749 74.8200 -67547.7244 -796.6418 0.0000 0.0000 21960.9054 -27099.7793 310.3406 -49060.6848 -26931.6401 311.9981 -353.8649 -350.1086 311605.0675 -0.5587 -1.0025 PRESSURE: 43781000 -80.6619 15.7003 -113.117 15.7003 -108.143 -248.323 -113.117 -248.323 -341.969 GPRESSURE: 43781000 -9.86695 -61.141 -34.9362 -90.6651 -108.46 -109.667 -239.839 -283.175 -300.215 PRESSAVG: 43781000 -76.2994 -30.9901 13.3004 -30.9901 57.9253 28.3103 13.3004 28.3103 -0.459372 GPRESSAVG: 43781000 -76.3768 -29.7149 13.2394 -31.1758 59.565 26.8884 13.6986 27.3357 0.665924 TIMING: 43781000 CPU: 24233.8, 0.00836476/step Wall: 24233.8, 0.00836476/step, 14.4501 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43781000 1814.3126 10302.8294 6841.5726 81.1295 -67640.9208 -656.8350 0.0000 0.0000 21894.9837 -27362.9280 309.4091 -49257.9117 -27203.7564 310.1257 -176.9245 -139.5139 310845.9117 -6.2779 -5.3820 LDB: ============= START OF LOAD BALANCING ============== 24236.9 LDB: ============== END OF LOAD BALANCING =============== 24236.9 LDB: =============== DONE WITH MIGRATION ================ 24236.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24237.2 LDB: Largest compute 2945 load 0.041131 is 13.8% of average load 0.297125 LDB: Average compute 0.010211 is 3.4% of average load 0.297125 LDB: TIME 24237.2 LOAD: AVG 0.297125 MAX 0.323086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24237.2 LOAD: AVG 0.297125 MAX 0.323086 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24237.2 LOAD: AVG 0.297125 MAX 0.313252 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24237.2 LDB: =============== DONE WITH MIGRATION ================ 24237.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43781500 531.386 -66.1274 86.8187 -66.1274 344.721 394.616 86.8187 394.616 202.391 GPRESSURE: 43781500 573.671 -200.151 62.3398 -26.3443 447.402 319.618 -55.1815 427.203 179.226 PRESSAVG: 43781500 36.1228 -28.5036 -54.5553 -28.5036 -12.1053 -9.74934 -54.5553 -9.74934 6.06033 GPRESSAVG: 43781500 37.3663 -28.5803 -55.9439 -26.8001 -15.1445 -9.3192 -55.8636 -8.27122 6.66229 TIMING: 43781500 CPU: 24238, 0.00839574/step Wall: 24238, 0.00839574/step, 14.5025 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43781500 1861.0136 10334.3580 6895.5926 80.3880 -67928.5767 -434.3144 0.0000 0.0000 21972.9766 -27218.5623 310.5112 -49191.5389 -27042.4664 310.1855 359.4995 400.0996 310899.3051 10.0259 9.6280 PRESSURE: 43782000 -33.7087 311.149 352.153 311.149 369.329 -42.2042 352.153 -42.2042 337.408 GPRESSURE: 43782000 119.033 300.95 233.204 227.188 149.78 -77.4174 266.813 -122.728 389.944 PRESSAVG: 43782000 -6.60855 -43.0937 20.4877 -43.0937 15.8251 -10.884 20.4877 -10.884 -30.8453 GPRESSAVG: 43782000 -5.67984 -43.8217 19.8377 -44.1254 13.9318 -11.0205 20.9464 -13.3694 -28.3519 TIMING: 43782000 CPU: 24242.2, 0.00836026/step Wall: 24242.2, 0.00836026/step, 14.44 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43782000 1848.0474 10458.6697 6856.7475 81.6984 -67543.0019 -824.0309 0.0000 0.0000 21919.5330 -27202.3368 309.7560 -49121.8698 -27029.4368 310.6291 224.3426 219.5855 311235.6259 -7.2096 -6.7000 PRESSURE: 43782500 77.1685 -266.043 127.779 -266.043 406.55 80.4348 127.779 80.4348 199.243 GPRESSURE: 43782500 293.999 -169.228 218.108 -356.587 269.325 45.9114 -118.702 18.4121 106.72 PRESSAVG: 43782500 52.0108 28.8207 67.2777 28.8207 -31.0078 -3.06077 67.2777 -3.06077 3.12104 GPRESSAVG: 43782500 51.8205 31.6025 65.3942 29.1024 -31.3699 -2.67921 69.6858 0.591547 3.24855 TIMING: 43782500 CPU: 24246.4, 0.00840636/step Wall: 24246.4, 0.00840635/step, 14.5185 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43782500 1818.9279 10312.8880 6854.5158 85.3427 -67565.5497 -691.5809 0.0000 0.0000 21989.5143 -27195.9419 310.7449 -49185.4562 -27026.8843 310.3345 227.6540 223.3479 311242.2411 8.0414 7.8997 LDB: ============= START OF LOAD BALANCING ============== 24250.3 LDB: ============== END OF LOAD BALANCING =============== 24250.3 LDB: =============== DONE WITH MIGRATION ================ 24250.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24250.7 LDB: Largest compute 952 load 0.041935 is 14.1% of average load 0.297609 LDB: Average compute 0.010170 is 3.4% of average load 0.297609 LDB: TIME 24250.7 LOAD: AVG 0.297609 MAX 0.322077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24250.7 LOAD: AVG 0.297609 MAX 0.322077 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24250.7 LOAD: AVG 0.297609 MAX 0.313744 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24250.7 LDB: =============== DONE WITH MIGRATION ================ 24250.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43783000 201.339 -147.816 24.4697 -147.816 467.848 -262.372 24.4697 -262.372 -15.0551 GPRESSURE: 43783000 94.8837 -180.862 55.9066 -129.712 404.911 -176.128 -1.60689 -21.4016 144.799 PRESSAVG: 43783000 43.6355 -20.7711 12.4297 -20.7711 -29.7042 51.5732 12.4297 51.5732 6.50049 GPRESSAVG: 43783000 42.7107 -22.3635 15.7847 -20.5599 -29.5714 51.6767 11.8649 51.2052 6.01598 TIMING: 43783000 CPU: 24250.6, 0.00841339/step Wall: 24250.6, 0.00841339/step, 14.5294 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43783000 1881.9850 10334.2665 6803.5703 89.1218 -67718.6227 -657.2755 0.0000 0.0000 21950.9326 -27316.0221 310.1997 -49266.9546 -27144.6318 309.8122 218.0439 214.8644 311657.4959 6.8106 6.3851 PRESSURE: 43783500 -50.473 -81.9361 -80.3617 -81.9361 -318.548 162.035 -80.3617 162.035 -313.342 GPRESSURE: 43783500 -168.792 -146.571 -216.543 110.073 -209.512 34.3323 91.4577 30.3017 -187.71 PRESSAVG: 43783500 -67.8659 -4.4553 8.56364 -4.4553 29.0702 35.8948 8.56364 35.8948 -25.1221 GPRESSAVG: 43783500 -67.8202 -3.99453 8.56387 -6.25812 29.9008 35.4065 8.94914 35.027 -23.8282 TIMING: 43783500 CPU: 24254.8, 0.00830072/step Wall: 24254.8, 0.00830072/step, 14.3337 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43783500 1868.2420 10390.6924 6881.7910 86.6138 -67676.9156 -731.7048 0.0000 0.0000 21676.9868 -27504.2944 306.3284 -49181.2812 -27332.7235 309.4834 -227.4543 -188.6715 311281.5694 -21.3059 -20.5825 PRESSURE: 43784000 209.066 -11.8662 488.497 -11.8662 14.0162 602.551 488.497 602.551 -385.157 GPRESSURE: 43784000 27.1228 -138.083 361.404 -38.7076 151.258 771.294 511.118 294.605 -297.128 PRESSAVG: 43784000 -65.2895 -22.2478 14.9085 -22.2478 108.445 65.7902 14.9085 65.7902 -6.12551 GPRESSAVG: 43784000 -63.8371 -25.8541 15.1575 -21.8798 106.414 65.5318 15.743 62.3162 -6.9129 TIMING: 43784000 CPU: 24259, 0.00843861/step Wall: 24259, 0.00843861/step, 14.5707 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43784000 1878.9714 10323.0941 6886.3056 83.9327 -67399.0467 -1003.2052 0.0000 0.0000 21909.7797 -27320.1685 309.6182 -49229.9482 -27150.2071 309.8717 -54.0252 -39.5826 309025.8313 12.3433 11.8878 LDB: ============= START OF LOAD BALANCING ============== 24263.8 LDB: ============== END OF LOAD BALANCING =============== 24263.8 LDB: =============== DONE WITH MIGRATION ================ 24263.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24264.1 LDB: Largest compute 2960 load 0.036460 is 12.2% of average load 0.298125 LDB: Average compute 0.010241 is 3.4% of average load 0.298125 LDB: TIME 24264.1 LOAD: AVG 0.298125 MAX 0.324018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24264.1 LOAD: AVG 0.298125 MAX 0.324018 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24264.1 LOAD: AVG 0.298125 MAX 0.313837 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24264.1 LDB: =============== DONE WITH MIGRATION ================ 24264.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43784500 57.1983 -12.8556 176.931 -12.8556 -770.547 457.208 176.931 457.208 824.899 GPRESSURE: 43784500 52.3576 -86.3944 73.6069 13.5729 -582.402 513.326 113.232 169.783 780.071 PRESSAVG: 43784500 6.74807 -0.967833 -43.1008 -0.967833 -59.8715 50.5172 -43.1008 50.5172 -2.81469 GPRESSAVG: 43784500 6.7198 1.31314 -44.8388 -1.74581 -60.2716 50.246 -43.4409 51.8993 -2.37777 TIMING: 43784500 CPU: 24263.2, 0.00848841/step Wall: 24263.2, 0.00848841/step, 14.6555 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43784500 1866.2007 10272.0812 6826.1209 77.7125 -67704.4878 -662.6268 0.0000 0.0000 22008.3711 -27316.6281 311.0114 -49324.9992 -27147.0528 310.6770 37.1834 83.3420 310573.6881 -18.6460 -18.6432 WRITING COORDINATES TO DCD FILE AT STEP 43785000 WRITING COORDINATES TO RESTART FILE AT STEP 43785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43785000 -506.731 -201.797 5.96111 -201.797 258.792 189.209 5.96111 189.209 396.898 GPRESSURE: 43785000 -533.617 -271.656 -230.194 -104.326 374.31 174.361 104.174 168.27 398.657 PRESSAVG: 43785000 2.22426 19.4711 3.42671 19.4711 -55.301 -29.0871 3.42671 -29.0871 -5.37708 GPRESSAVG: 43785000 4.48323 19.2071 4.77939 17.8992 -56.0814 -29.6044 3.26989 -28.7132 -4.77774 TIMING: 43785000 CPU: 24267.4, 0.00840322/step Wall: 24267.4, 0.00840322/step, 14.5072 hours remaining, 3845.269531 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: 43785000 1868.8202 10295.7680 6845.1600 74.5841 -67515.1722 -626.4185 0.0000 0.0000 21971.1972 -27086.0612 310.4861 -49057.2585 -26911.9578 309.8462 49.6528 79.7833 312854.7989 -19.4846 -18.7920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43785000 PRESSURE: 43785500 329.743 121.783 -77.1312 121.783 290.348 238.745 -77.1312 238.745 -443.548 GPRESSURE: 43785500 488.631 278.517 -97.3904 125.215 240.77 391.512 -102.947 172.478 -465.783 PRESSAVG: 43785500 -0.75841 13.6999 41.0829 13.6999 -48.1814 10.2458 41.0829 10.2458 34.7225 GPRESSAVG: 43785500 -1.33758 13.8919 40.2085 13.0389 -46.7743 12.4355 39.8485 9.20438 32.8348 TIMING: 43785500 CPU: 24271.6, 0.00839605/step Wall: 24271.6, 0.00839605/step, 14.4937 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43785500 1914.3152 10456.1786 6879.1674 80.2776 -67602.7066 -701.4695 0.0000 0.0000 21999.9995 -26974.2378 310.8931 -48974.2373 -26810.6415 311.3712 58.8478 87.8725 311619.1953 -4.7391 -5.0924 LDB: ============= START OF LOAD BALANCING ============== 24277.2 LDB: ============== END OF LOAD BALANCING =============== 24277.2 LDB: =============== DONE WITH MIGRATION ================ 24277.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24277.5 LDB: Largest compute 952 load 0.037934 is 12.7% of average load 0.298670 LDB: Average compute 0.010248 is 3.4% of average load 0.298670 LDB: TIME 24277.5 LOAD: AVG 0.29867 MAX 0.322967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24277.5 LOAD: AVG 0.29867 MAX 0.322967 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24277.5 LOAD: AVG 0.29867 MAX 0.314909 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24277.5 LDB: =============== DONE WITH MIGRATION ================ 24277.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43786000 403.695 401.014 -25.2539 401.014 433.371 -148.482 -25.2539 -148.482 789.845 GPRESSURE: 43786000 425.138 381.042 162.461 174.812 468.04 -124.835 -167.791 -167.654 830.472 PRESSAVG: 43786000 -35.05 86.0148 6.04656 86.0148 38.5425 -4.39208 6.04656 -4.39208 -39.6191 GPRESSAVG: 43786000 -36.631 84.9302 4.94311 84.9158 36.9528 -5.71617 5.30604 -4.6374 -38.1786 TIMING: 43786000 CPU: 24275.8, 0.00834971/step Wall: 24275.8, 0.00834971/step, 14.4125 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43786000 1836.0952 10512.3202 6831.4743 82.9454 -67655.8286 -621.1423 0.0000 0.0000 21777.8234 -27236.3124 307.7534 -49014.1358 -27072.1816 310.8666 542.3038 574.5500 309950.2353 -12.0422 -12.6189 PRESSURE: 43786500 -173.8 204.997 42.6382 204.997 -497.506 16.9044 42.6382 16.9044 -477.852 GPRESSURE: 43786500 -285.603 129.154 35.4153 -22.1634 -327.19 94.3762 158.758 1.21621 -437.634 PRESSAVG: 43786500 -81.8705 1.83934 14.5884 1.83934 51.3755 -29.9857 14.5884 -29.9857 -11.476 GPRESSAVG: 43786500 -80.6923 2.61692 14.951 4.02358 53.9994 -29.0124 14.7583 -30.966 -11.2752 TIMING: 43786500 CPU: 24280, 0.00833121/step Wall: 24280, 0.00833122/step, 14.3794 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43786500 1896.0171 10316.8920 6805.0815 78.8487 -67722.0973 -738.1952 0.0000 0.0000 21957.0070 -27406.4462 310.2856 -49363.4532 -27232.0826 309.9752 -383.0526 -350.1422 311403.2783 -13.9903 -12.6560 PRESSURE: 43787000 -192.622 163.834 -424.188 163.834 -133.013 -83.8373 -424.188 -83.8373 331.383 GPRESSURE: 43787000 -142.633 7.10543 -371.536 243.554 -147.523 -206.496 -415.852 136.141 372.771 PRESSAVG: 43787000 -66.97 1.68564 0.14179 1.68564 39.5936 13.3991 0.14179 13.3991 1.982 GPRESSAVG: 43787000 -65.6725 0.91714 0.388784 1.79572 39.5157 13.9262 2.75575 14.6285 0.595663 TIMING: 43787000 CPU: 24284.2, 0.00838101/step Wall: 24284.2, 0.00838101/step, 14.4642 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43787000 1864.2711 10362.7199 6902.3621 80.7612 -67819.3685 -610.6768 0.0000 0.0000 21962.4852 -27257.4459 310.3630 -49219.9310 -27083.6645 310.4619 1.9160 27.5383 311861.6293 -8.4648 -8.5204 PRESSURE: 43787500 658.429 138.506 56.7866 138.506 230.475 -52.4455 56.7866 -52.4455 -711.924 GPRESSURE: 43787500 592.179 35.073 131.725 168.295 241.123 83.7789 -20.293 -170.128 -562.933 PRESSAVG: 43787500 -49.3464 -6.35413 32.9583 -6.35413 77.1827 -52.4742 32.9583 -52.4742 -17.7874 GPRESSAVG: 43787500 -48.0303 -5.82195 31.9718 -8.49574 78.0771 -51.4295 30.6597 -53.9746 -18.806 TIMING: 43787500 CPU: 24288.4, 0.00846941/step Wall: 24288.4, 0.00846941/step, 14.6156 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43787500 1861.6895 10282.7952 6861.3396 79.9197 -67756.8879 -565.8004 0.0000 0.0000 22081.6178 -27155.3265 312.0465 -49236.9443 -26985.0695 310.8218 58.9935 90.1232 311391.1129 3.3496 3.7469 LDB: ============= START OF LOAD BALANCING ============== 24290.6 LDB: ============== END OF LOAD BALANCING =============== 24290.6 LDB: =============== DONE WITH MIGRATION ================ 24290.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24291 LDB: Largest compute 754 load 0.039395 is 13.2% of average load 0.297398 LDB: Average compute 0.010199 is 3.4% of average load 0.297398 LDB: TIME 24291 LOAD: AVG 0.297398 MAX 0.323401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24291 LOAD: AVG 0.297398 MAX 0.323401 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24291 LOAD: AVG 0.297398 MAX 0.3137 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24291 LDB: =============== DONE WITH MIGRATION ================ 24291 Info: useSync: 1 useProxySync: 0 PRESSURE: 43788000 -188.815 10.6035 160.109 10.6035 -626.507 -145.804 160.109 -145.804 145.533 GPRESSURE: 43788000 -95.5211 -73.8415 187.323 16.0835 -446.459 -85.676 251.199 45.34 -36.0777 PRESSAVG: 43788000 -63.0796 -17.8055 -5.66843 -17.8055 28.9617 15.2405 -5.66843 15.2405 -37.2139 GPRESSAVG: 43788000 -62.5083 -16.3388 -4.86899 -21.0076 30.034 15.6136 -2.5972 16.784 -36.5705 TIMING: 43788000 CPU: 24292.6, 0.00842946/step Wall: 24292.6, 0.00842946/step, 14.5455 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43788000 1871.8710 10214.0286 6842.8131 87.6553 -67680.4867 -681.4735 0.0000 0.0000 21951.6799 -27393.9124 310.2103 -49345.5922 -27213.3503 310.3634 -223.2629 -192.6858 311194.2638 -23.7772 -23.0149 PRESSURE: 43788500 226.161 -133.348 133.105 -133.348 985.231 -22.6843 133.105 -22.6843 261.23 GPRESSURE: 43788500 337.442 -144.921 120.698 -131.412 955.082 -91.6727 21.3591 21.3164 312.155 PRESSAVG: 43788500 31.2007 17.6848 11.3664 17.6848 -18.7417 -5.52329 11.3664 -5.52329 17.3242 GPRESSAVG: 43788500 31.4861 18.3452 10.6016 15.6311 -20.1643 -5.90569 11.541 -6.17844 16.357 TIMING: 43788500 CPU: 24296.8, 0.00839248/step Wall: 24296.8, 0.00839248/step, 14.4805 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43788500 1873.7816 10218.1079 6851.0445 76.5640 -67924.8954 -467.5653 0.0000 0.0000 21883.8972 -27489.0655 309.2524 -49372.9627 -27310.8679 309.3572 490.8740 534.8930 309747.0291 9.9277 9.2263 PRESSURE: 43789000 237.086 129.37 -89.8533 129.37 563.136 -2.19283 -89.8533 -2.19283 235.959 GPRESSURE: 43789000 272.972 80.0042 -117.298 189.664 522.771 111.238 -31.6152 16.5258 330.511 PRESSAVG: 43789000 -31.0671 2.1739 -38.775 2.1739 41.8309 4.33509 -38.775 4.33509 7.11213 GPRESSAVG: 43789000 -29.5064 2.3796 -38.3132 4.7062 40.1005 3.91256 -38.1055 6.22516 7.37551 TIMING: 43789000 CPU: 24301, 0.00845502/step Wall: 24301, 0.00845502/step, 14.5873 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43789000 1800.6366 10367.8648 6847.2105 93.1308 -68221.9637 -413.1564 0.0000 0.0000 21972.0741 -27554.2033 310.4985 -49526.2773 -27390.6942 308.7377 345.3937 375.4182 309515.2904 5.9586 5.9899 LDB: ============= START OF LOAD BALANCING ============== 24304.1 LDB: ============== END OF LOAD BALANCING =============== 24304.1 LDB: =============== DONE WITH MIGRATION ================ 24304.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24304.4 LDB: Largest compute 754 load 0.041039 is 13.8% of average load 0.297304 LDB: Average compute 0.010221 is 3.4% of average load 0.297304 LDB: TIME 24304.4 LOAD: AVG 0.297304 MAX 0.316578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24304.4 LOAD: AVG 0.297304 MAX 0.316578 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24304.4 LOAD: AVG 0.297304 MAX 0.313248 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24304.4 LDB: =============== DONE WITH MIGRATION ================ 24304.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43789500 252.365 232.142 609.931 232.142 63.6106 37.3446 609.931 37.3446 614.966 GPRESSURE: 43789500 321.275 171.099 484.875 154.477 193.194 -96.1562 501.429 -16.1129 449.103 PRESSAVG: 43789500 -42.6956 14.1021 -8.70668 14.1021 3.61985 29.8843 -8.70668 29.8843 -10.1161 GPRESSAVG: 43789500 -41.1645 15.4584 -9.37162 14.0765 4.46933 31.7904 -8.72776 29.7187 -10.6015 TIMING: 43789500 CPU: 24305.2, 0.0083745/step Wall: 24305.2, 0.0083745/step, 14.4472 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43789500 1845.0316 10439.0730 6789.3117 90.4242 -68078.4108 -437.7216 0.0000 0.0000 21742.8976 -27609.3941 307.2599 -49352.2918 -27441.2592 308.3136 310.3141 321.1905 311513.6356 -16.3973 -15.7655 WRITING COORDINATES TO DCD FILE AT STEP 43790000 WRITING COORDINATES TO RESTART FILE AT STEP 43790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43790000 294.147 122.228 213.225 122.228 -205.689 -51.7617 213.225 -51.7617 -617.611 GPRESSURE: 43790000 356.312 195.694 161.905 200.221 -134.613 32.6235 100.435 50.8031 -671.14 PRESSAVG: 43790000 -47.8249 16.446 21.2871 16.446 75.9448 -66.9115 21.2871 -66.9115 -9.18341 GPRESSAVG: 43790000 -48.1814 15.8915 22.3545 17.565 75.2269 -67.9512 20.2359 -66.5198 -8.32606 TIMING: 43790000 CPU: 24309.5, 0.00850001/step Wall: 24309.5, 0.00850001/step, 14.6625 hours remaining, 3845.269531 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: 43790000 1828.5159 10343.3180 6881.6409 77.9025 -67779.5274 -586.3565 0.0000 0.0000 21917.3385 -27317.1681 309.7250 -49234.5065 -27146.8611 309.6718 -176.3843 -149.8133 309944.3587 6.3121 6.2398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43790000 PRESSURE: 43790500 438.887 95.8267 -72.1482 95.8267 -980.378 -397.61 -72.1482 -397.61 -256.36 GPRESSURE: 43790500 261.324 284.233 -68.8635 48.6114 -812.068 -333.865 262.892 -184.542 -212.49 PRESSAVG: 43790500 81.9072 63.833 -1.13987 63.833 31.4223 -35.314 -1.13987 -35.314 25.5696 GPRESSAVG: 43790500 83.1812 66.4519 -0.631801 62.7049 32.4692 -34.7889 -2.11295 -36.3247 25.2823 TIMING: 43790500 CPU: 24313.7, 0.00842862/step Wall: 24313.7, 0.00842862/step, 14.5382 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43790500 1891.2140 10403.7812 6841.2550 82.8630 -67656.8446 -744.1656 0.0000 0.0000 22177.6456 -27004.2515 313.4035 -49181.8970 -26837.7756 310.7573 -265.9501 -254.4111 311583.6722 46.2997 46.9776 LDB: ============= START OF LOAD BALANCING ============== 24317.6 LDB: ============== END OF LOAD BALANCING =============== 24317.6 LDB: =============== DONE WITH MIGRATION ================ 24317.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24317.9 LDB: Largest compute 754 load 0.041389 is 13.9% of average load 0.297089 LDB: Average compute 0.010196 is 3.4% of average load 0.297089 LDB: TIME 24317.9 LOAD: AVG 0.297089 MAX 0.31789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24317.9 LOAD: AVG 0.297089 MAX 0.31789 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24317.9 LOAD: AVG 0.297089 MAX 0.313061 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24317.9 LDB: =============== DONE WITH MIGRATION ================ 24317.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43791000 26.0696 -39.755 396.153 -39.755 -137.78 452.29 396.153 452.29 -174.766 GPRESSURE: 43791000 21.8029 -115.795 236.51 -103.697 -96.76 508.303 213.193 433.795 -49.7687 PRESSAVG: 43791000 -69.224 40.5577 49.9798 40.5577 16.5934 -27.6851 49.9798 -27.6851 -2.23506 GPRESSAVG: 43791000 -69.1453 39.2452 47.5428 41.6983 16.7955 -27.5109 51.0404 -28.1503 -1.24423 TIMING: 43791000 CPU: 24317.9, 0.00839856/step Wall: 24317.9, 0.00839856/step, 14.4852 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43791000 1928.8581 10396.7835 6894.7105 84.9796 -67707.9063 -525.2994 0.0000 0.0000 22075.6207 -26852.2532 311.9617 -48927.8740 -26677.4915 311.7012 -95.4922 -41.5752 311509.5271 -18.2886 -17.8647 PRESSURE: 43791500 249.446 54.7164 194.816 54.7164 -78.0114 -438.64 194.816 -438.64 752.416 GPRESSURE: 43791500 338.75 140.671 173.22 54.1154 -45.3412 -372.474 289.076 -171.039 778.666 PRESSAVG: 43791500 3.14054 4.71576 -39.5582 4.71576 -22.5161 16.3848 -39.5582 16.3848 -11.3976 GPRESSAVG: 43791500 4.83772 5.43756 -41.232 3.68471 -22.7447 17.517 -38.6614 15.5076 -12.0985 TIMING: 43791500 CPU: 24322.1, 0.00842716/step Wall: 24322.1, 0.00842716/step, 14.5333 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43791500 1869.8539 10234.0894 6813.0588 93.7516 -67692.3274 -478.9680 0.0000 0.0000 22062.9007 -27097.6411 311.7820 -49160.5418 -26926.7091 311.7026 307.9501 357.3584 310489.2015 -10.2577 -10.0018 PRESSURE: 43792000 285.794 -206.555 279.552 -206.555 941.623 372.195 279.552 372.195 621.755 GPRESSURE: 43792000 368.447 -168.754 275.527 -281.089 801.759 252.859 276.362 567.518 682.235 PRESSAVG: 43792000 2.1028 -27.6644 38.2426 -27.6644 -6.35518 -11.9142 38.2426 -11.9142 -11.1042 GPRESSAVG: 43792000 4.7929 -28.4013 39.8199 -26.8938 -5.32036 -9.54912 38.6546 -11.5094 -11.32 TIMING: 43792000 CPU: 24326.3, 0.00838953/step Wall: 24326.3, 0.00838953/step, 14.4673 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43792000 1826.2928 10344.9336 6855.0051 101.3649 -67742.8159 -538.9664 0.0000 0.0000 22078.7684 -27075.4175 312.0062 -49154.1859 -26905.1372 310.7825 616.3906 617.4801 311443.8955 -5.1189 -3.9491 LDB: ============= START OF LOAD BALANCING ============== 24331 LDB: ============== END OF LOAD BALANCING =============== 24331 LDB: =============== DONE WITH MIGRATION ================ 24331 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24331.4 LDB: Largest compute 3186 load 0.039729 is 13.4% of average load 0.296253 LDB: Average compute 0.010190 is 3.4% of average load 0.296253 LDB: TIME 24331.4 LOAD: AVG 0.296253 MAX 0.324541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24331.4 LOAD: AVG 0.296253 MAX 0.324541 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24331.4 LOAD: AVG 0.296253 MAX 0.31235 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24331.4 LDB: =============== DONE WITH MIGRATION ================ 24331.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43792500 36.4825 -117.502 -95.0587 -117.502 -397.876 272.221 -95.0587 272.221 7.64184 GPRESSURE: 43792500 6.32373 -124.812 -4.3624 -105.464 -312.998 342.019 -175.48 301.034 35.4629 PRESSAVG: 43792500 50.7287 -41.3058 -39.9963 -41.3058 -11.4143 -21.4722 -39.9963 -21.4722 1.96789 GPRESSAVG: 43792500 51.2242 -41.285 -38.6591 -42.4281 -11.6731 -20.8636 -41.357 -21.9471 4.12882 TIMING: 43792500 CPU: 24330.5, 0.00839543/step Wall: 24330.5, 0.00839543/step, 14.4763 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43792500 1870.9659 10194.1647 6816.8740 82.6114 -67483.8913 -762.8355 0.0000 0.0000 22296.5612 -26985.5497 315.0840 -49282.1108 -26805.9935 312.7423 -117.9174 -90.4039 311381.0148 13.7608 14.5600 PRESSURE: 43793000 126.117 -346.176 -175.082 -346.176 -285.829 251.716 -175.082 251.716 -499.036 GPRESSURE: 43793000 81.8191 -233.879 -124 -193.485 -66.6029 97.3265 -171.03 381.614 -590.007 PRESSAVG: 43793000 -19.8904 -17.4941 -21.2219 -17.4941 -15.6083 5.36662 -21.2219 5.36662 3.79936 GPRESSAVG: 43793000 -19.876 -19.7343 -21.9264 -17.1626 -15.4082 3.84493 -18.4172 4.4343 3.91503 TIMING: 43793000 CPU: 24334.7, 0.00840624/step Wall: 24334.7, 0.00840624/step, 14.4938 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43793000 1910.8528 10389.3526 6825.8008 86.4476 -67793.2824 -482.0450 0.0000 0.0000 22054.3131 -27008.5604 311.6606 -49062.8735 -26848.0407 311.5251 -219.5826 -191.5969 310944.2400 -10.5665 -10.4564 PRESSURE: 43793500 -16.3701 322.464 -18.7598 322.464 -457.418 272.967 -18.7598 272.967 -229.569 GPRESSURE: 43793500 6.457 287.644 -38.7205 350.65 -370.478 226.767 -103.706 341.655 -272.159 PRESSAVG: 43793500 -32.1971 -102.904 4.56389 -102.904 -15.8788 55.9922 4.56389 55.9922 -21.4041 GPRESSAVG: 43793500 -32.0028 -103.914 4.67758 -102.11 -16.9654 55.1758 2.78135 58.012 -19.2232 TIMING: 43793500 CPU: 24338.9, 0.00837298/step Wall: 24338.9, 0.00837298/step, 14.4353 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43793500 1908.8977 10481.0708 6844.3999 82.7410 -67869.9803 -604.2167 0.0000 0.0000 22223.8875 -26933.2000 314.0570 -49157.0876 -26767.6032 311.9630 -234.4524 -212.0601 310615.4845 -23.1600 -22.7304 LDB: ============= START OF LOAD BALANCING ============== 24344.5 LDB: ============== END OF LOAD BALANCING =============== 24344.5 LDB: =============== DONE WITH MIGRATION ================ 24344.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24344.8 LDB: Largest compute 138 load 0.040042 is 13.5% of average load 0.297296 LDB: Average compute 0.010180 is 3.4% of average load 0.297296 LDB: TIME 24344.8 LOAD: AVG 0.297296 MAX 0.321946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24344.8 LOAD: AVG 0.297296 MAX 0.321946 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24344.8 LOAD: AVG 0.297296 MAX 0.31335 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24344.8 LDB: =============== DONE WITH MIGRATION ================ 24344.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43794000 267.602 -130.273 403.475 -130.273 502.388 -388.834 403.475 -388.834 96.2723 GPRESSURE: 43794000 254.284 54.4913 250.829 -158.798 507.693 -282.862 409.017 -365.368 124.749 PRESSAVG: 43794000 -0.167231 -43.0063 17.2095 -43.0063 -14.0865 60.0744 17.2095 60.0744 -8.64314 GPRESSAVG: 43794000 0.910682 -41.4864 14.6383 -42.5184 -14.3177 59.1945 18.5461 57.6368 -10.8836 TIMING: 43794000 CPU: 24343.1, 0.00843478/step Wall: 24343.1, 0.00843478/step, 14.5406 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43794000 1863.1005 10406.2506 6928.9136 84.0039 -67730.2200 -605.9810 0.0000 0.0000 21896.3094 -27157.6231 309.4278 -49053.9324 -26991.3018 311.8007 288.7539 295.5753 313426.7027 -7.6323 -8.0969 PRESSURE: 43794500 -278.629 -313.644 -225.571 -313.644 -415.448 34.7579 -225.571 34.7579 95.6535 GPRESSURE: 43794500 -342.024 -399.575 -224.689 -242.651 -301.601 82.0605 -136.288 181.95 72.5252 PRESSAVG: 43794500 1.39841 -48.0657 30.2733 -48.0657 -31.9702 27.8715 30.2733 27.8715 -26.7686 GPRESSAVG: 43794500 2.47005 -50.1821 32.1328 -49.7649 -32.676 28.8246 29.0285 29.7671 -28.22 TIMING: 43794500 CPU: 24347.3, 0.00837052/step Wall: 24347.3, 0.00837052/step, 14.4287 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43794500 1892.3339 10444.3625 6816.7817 77.9541 -67987.8326 -555.1310 0.0000 0.0000 21816.7722 -27494.7592 308.3038 -49311.5314 -27326.8781 309.9248 -199.4746 -190.3665 310698.8277 -19.1135 -19.4753 WRITING COORDINATES TO DCD FILE AT STEP 43795000 WRITING COORDINATES TO RESTART FILE AT STEP 43795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43795000 -337.332 126.881 481.731 126.881 -540.452 236.003 481.731 236.003 -96.6818 GPRESSURE: 43795000 -292.574 240.766 408.496 -94.0076 -638.985 230.33 326.91 99.8896 -4.6395 PRESSAVG: 43795000 31.0614 -44.497 51.668 -44.497 -42.5185 13.5339 51.668 13.5339 1.97116 GPRESSAVG: 43795000 33.7826 -43.4685 51.1269 -44.4339 -43.6422 15.5726 50.4684 11.9098 0.806777 TIMING: 43795000 CPU: 24351.5, 0.00841168/step Wall: 24351.5, 0.00841168/step, 14.4985 hours remaining, 3845.269531 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: 43795000 1859.6161 10204.5596 6847.5250 75.0949 -67698.4966 -769.6708 0.0000 0.0000 21900.4782 -27580.8936 309.4867 -49481.3718 -27402.7686 308.0768 -324.8221 -312.0661 311984.7566 -3.1620 -3.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43795000 PRESSURE: 43795500 290.19 -116.9 -399.273 -116.9 122.024 181.745 -399.273 181.745 863.969 GPRESSURE: 43795500 306.88 39.6164 -363.492 -159.094 326.288 213.296 -283.051 97.3641 723.424 PRESSAVG: 43795500 64.8379 -6.93938 43.2615 -6.93938 -110.382 89.4019 43.2615 89.4019 -33.6306 GPRESSAVG: 43795500 64.8621 -4.21394 44.3284 -5.04753 -109.87 86.0969 46.3946 91.922 -35.5952 TIMING: 43795500 CPU: 24355.7, 0.00839187/step Wall: 24355.7, 0.00839187/step, 14.4632 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43795500 1815.5754 10273.6440 6862.7033 74.2441 -68046.3126 -412.9184 0.0000 0.0000 22115.5350 -27317.5293 312.5258 -49433.0643 -27140.6348 308.8147 425.3943 452.1972 310338.2871 -26.3916 -26.8678 LDB: ============= START OF LOAD BALANCING ============== 24357.9 LDB: ============== END OF LOAD BALANCING =============== 24357.9 LDB: =============== DONE WITH MIGRATION ================ 24357.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24358.3 LDB: Largest compute 2940 load 0.041411 is 13.9% of average load 0.297888 LDB: Average compute 0.010209 is 3.4% of average load 0.297888 LDB: TIME 24358.3 LOAD: AVG 0.297888 MAX 0.326754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24358.3 LOAD: AVG 0.297888 MAX 0.326754 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24358.3 LOAD: AVG 0.297888 MAX 0.314222 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24358.3 LDB: =============== DONE WITH MIGRATION ================ 24358.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43796000 -20.6526 226.013 -500.316 226.013 -529.903 259.376 -500.316 259.376 -200.45 GPRESSURE: 43796000 -94.4347 271.484 -331.408 218.054 -492.001 295.272 -374.609 26.6335 -74.7284 PRESSAVG: 43796000 45.4635 27.3342 -26.8133 27.3342 -38.6525 28.0568 -26.8133 28.0568 -3.19721 GPRESSAVG: 43796000 44.5323 25.109 -27.0743 26.1911 -38.7624 28.3549 -29.0663 26.7763 -2.93884 TIMING: 43796000 CPU: 24359.9, 0.00835165/step Wall: 24359.9, 0.00835165/step, 14.3927 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43796000 1863.3762 10393.9731 6870.4058 80.9264 -67868.5194 -623.4001 0.0000 0.0000 21915.4256 -27367.8124 309.6979 -49283.2381 -27201.8473 310.8020 -250.3354 -220.3882 312216.1268 1.2046 0.9437 PRESSURE: 43796500 -297.193 187.694 -275.39 187.694 -408.285 446.67 -275.39 446.67 -635.442 GPRESSURE: 43796500 -308.347 154.712 -315.816 94.5271 -399.305 400.993 -238.567 429.429 -538.025 PRESSAVG: 43796500 60.2778 39.6706 58.6567 39.6706 15.7517 47.0557 58.6567 47.0557 -1.47396 GPRESSAVG: 43796500 61.5552 40.2129 57.7297 38.8786 14.1657 46.5783 59.2631 45.7303 -0.198189 TIMING: 43796500 CPU: 24364, 0.0083689/step Wall: 24364, 0.0083689/step, 14.4212 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43796500 1909.5369 10243.7872 6877.5890 83.4039 -67895.9109 -577.1887 0.0000 0.0000 21945.4974 -27413.2852 310.1229 -49358.7826 -27236.9436 309.3951 -446.9733 -415.2259 310980.6099 24.8518 25.1742 PRESSURE: 43797000 -323.138 -282.259 153.777 -282.259 -581.865 -276.975 153.777 -276.975 -445.41 GPRESSURE: 43797000 -271.939 -237.467 49.0595 -127.687 -484.379 -307.982 163.887 -405.526 -541.914 PRESSAVG: 43797000 12.6854 4.26576 32.4038 4.26576 -25.7261 25.1818 32.4038 25.1818 -5.87591 GPRESSAVG: 43797000 14.2236 2.22085 30.0315 4.19014 -26.354 25.0085 32.4378 23.8038 -6.96531 TIMING: 43797000 CPU: 24368.2, 0.00838734/step Wall: 24368.2, 0.00838734/step, 14.4519 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43797000 1913.3853 10374.4688 6801.4944 86.1072 -67744.0738 -717.5831 0.0000 0.0000 22048.1765 -27238.0247 311.5739 -49286.2013 -27058.4687 310.3697 -450.1379 -432.7439 311254.6026 -6.3055 -6.3652 LDB: ============= START OF LOAD BALANCING ============== 24371.3 LDB: ============== END OF LOAD BALANCING =============== 24371.3 LDB: =============== DONE WITH MIGRATION ================ 24371.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24371.7 LDB: Largest compute 127 load 0.040730 is 13.7% of average load 0.296848 LDB: Average compute 0.010198 is 3.4% of average load 0.296848 LDB: TIME 24371.7 LOAD: AVG 0.296848 MAX 0.329471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24371.7 LOAD: AVG 0.296848 MAX 0.329471 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24371.7 LOAD: AVG 0.296848 MAX 0.313103 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24371.7 LDB: =============== DONE WITH MIGRATION ================ 24371.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43797500 181.893 131.807 121.351 131.807 -222.192 422.065 121.351 422.065 -1005.31 GPRESSURE: 43797500 136.655 93.324 189.809 229.357 -200.517 454.646 -58.7877 378.91 -927.904 PRESSAVG: 43797500 16.2638 9.07736 42.3823 9.07736 -44.2895 -8.97241 42.3823 -8.97241 -5.14889 GPRESSAVG: 43797500 16.7284 9.52857 44.6558 7.66857 -45.1849 -6.45574 42.3492 -10.658 -6.96607 TIMING: 43797500 CPU: 24372.5, 0.00845333/step Wall: 24372.5, 0.00845333/step, 14.5644 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43797500 1900.9797 10329.0322 6866.2810 91.2404 -67292.0238 -929.1336 0.0000 0.0000 21760.1625 -27273.4617 307.5038 -49033.6242 -27102.9787 309.9574 -348.5372 -330.5884 312606.3061 -11.0582 -11.8075 PRESSURE: 43798000 -247.136 -314.863 159.744 -314.863 292.629 22.8808 159.744 22.8808 -299.141 GPRESSURE: 43798000 -346.089 -265.122 63.8086 -148.307 399.772 -62.7176 198.588 74.4117 -249.718 PRESSAVG: 43798000 71.2399 -7.2131 -16.0036 -7.2131 -111.965 10.973 -16.0036 10.973 16.0163 GPRESSAVG: 43798000 71.221 -6.63556 -18.3883 -8.0591 -111.68 10.2099 -16.0723 11.7698 17.2314 TIMING: 43798000 CPU: 24376.6, 0.00835895/step Wall: 24376.6, 0.00835895/step, 14.4006 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43798000 1872.8109 10245.6694 6795.2941 84.7332 -67966.0632 -434.2351 0.0000 0.0000 21775.9238 -27625.8669 307.7266 -49401.7907 -27451.9609 309.4564 -84.5493 -65.3450 312099.4517 -8.2363 -7.7424 PRESSURE: 43798500 -289.565 -188.114 -233.051 -188.114 37.1812 529.519 -233.051 529.519 -206.818 GPRESSURE: 43798500 -138.406 -188.941 -297.972 -44.8846 -92.6456 312.065 -157.744 647.617 -154.755 PRESSAVG: 43798500 60.9223 -35.6579 -19.0204 -35.6579 -54.5354 50.2807 -19.0204 50.2807 2.36946 GPRESSAVG: 43798500 63.3539 -33.4766 -18.6526 -37.326 -54.2771 51.2302 -20.0939 47.619 3.02992 TIMING: 43798500 CPU: 24380.8, 0.00833437/step Wall: 24380.8, 0.00833437/step, 14.3571 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43798500 1860.1316 10258.7109 6846.6737 69.2837 -67697.1806 -587.8872 0.0000 0.0000 21884.4324 -27365.8354 309.2600 -49250.2678 -27193.1940 307.6381 -153.0674 -128.6021 311824.7352 2.9188 4.0356 LDB: ============= START OF LOAD BALANCING ============== 24384.7 LDB: ============== END OF LOAD BALANCING =============== 24384.7 LDB: =============== DONE WITH MIGRATION ================ 24384.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24385.1 LDB: Largest compute 127 load 0.038830 is 13.0% of average load 0.298511 LDB: Average compute 0.010203 is 3.4% of average load 0.298511 LDB: TIME 24385.1 LOAD: AVG 0.298511 MAX 0.320635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24385.1 LOAD: AVG 0.298511 MAX 0.320635 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24385.1 LOAD: AVG 0.298511 MAX 0.313713 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24385.1 LDB: =============== DONE WITH MIGRATION ================ 24385.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43799000 -31.5362 -243.566 174.073 -243.566 -135.082 75.6755 174.073 75.6755 -865.505 GPRESSURE: 43799000 -44.5271 -253.552 165.014 -320.159 -230.147 83.2446 0.438478 -14.3267 -646.25 PRESSAVG: 43799000 -15.7607 2.8626 -21.8517 2.8626 28.7781 15.6302 -21.8517 15.6302 -2.26942 GPRESSAVG: 43799000 -14.5202 1.06963 -22.6272 3.77667 27.3185 15.4883 -22.6585 14.9504 -1.50674 TIMING: 43799000 CPU: 24385, 0.00837349/step Wall: 24385, 0.00837349/step, 14.4233 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43799000 1860.7784 10267.0460 6811.5236 70.6124 -67559.3018 -743.7482 0.0000 0.0000 21834.2379 -27458.8516 308.5506 -49293.0895 -27281.0914 309.2335 -344.0408 -306.9749 312470.7249 3.5827 3.7638 PRESSURE: 43799500 -154.432 -222.99 -155.701 -222.99 315.526 -231.524 -155.701 -231.524 -205.641 GPRESSURE: 43799500 -17.5771 -26.2114 -120.806 -13.9667 334.493 -119.518 -106.713 -246.329 -294.456 PRESSAVG: 43799500 -1.44501 -26.7722 10.8311 -26.7722 -26.004 35.3136 10.8311 35.3136 3.92066 GPRESSAVG: 43799500 -1.687 -26.4902 12.7857 -25.9597 -25.8004 36.0539 8.65471 37.0306 3.20587 TIMING: 43799500 CPU: 24389.2, 0.00838277/step Wall: 24389.2, 0.00838277/step, 14.4382 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43799500 1900.8959 10423.5403 6842.8637 79.0017 -67739.6746 -585.3518 0.0000 0.0000 21967.2067 -27111.5180 310.4297 -49078.7247 -26947.1779 309.6185 -14.8491 7.4867 311195.3665 -7.8428 -8.0938 WRITING COORDINATES TO DCD FILE AT STEP 43800000 WRITING COORDINATES TO RESTART FILE AT STEP 43800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43800000 -147.034 388.662 392.765 388.662 221.172 491.517 392.765 491.517 -812.805 GPRESSURE: 43800000 -64.2107 357.717 251.697 370.255 134.989 149.387 272.544 393.127 -733.065 PRESSAVG: 43800000 -8.79834 107.98 -25.3063 107.98 -13.191 48.3377 -25.3063 48.3377 -10.3198 GPRESSAVG: 43800000 -7.58099 108.173 -26.6327 106.543 -12.654 50.6419 -26.8008 47.8731 -9.20275 TIMING: 43800000 CPU: 24393.4, 0.00837107/step Wall: 24393.4, 0.00837107/step, 14.4168 hours remaining, 3845.269531 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: 43800000 1941.0004 10431.8125 6905.3284 78.4921 -67679.2652 -741.5495 0.0000 0.0000 21877.5421 -27186.6393 309.1626 -49064.1814 -27014.2958 310.2342 -246.2224 -220.7625 310184.5568 -10.7697 -9.8126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43800000 LDB: ============= START OF LOAD BALANCING ============== 24398.1 LDB: ============== END OF LOAD BALANCING =============== 24398.1 LDB: =============== DONE WITH MIGRATION ================ 24398.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24398.5 LDB: Largest compute 2954 load 0.039297 is 13.2% of average load 0.297404 LDB: Average compute 0.010235 is 3.4% of average load 0.297404 LDB: TIME 24398.5 LOAD: AVG 0.297404 MAX 0.324114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24398.5 LOAD: AVG 0.297404 MAX 0.324114 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24398.5 LOAD: AVG 0.297404 MAX 0.31325 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24398.5 LDB: =============== DONE WITH MIGRATION ================ 24398.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43800500 92.1639 -256.391 142.76 -256.391 -239.441 -395.638 142.76 -395.638 -321.039 GPRESSURE: 43800500 108.533 -306.844 131.343 -227.692 -225.182 -377.614 -17.392 -411.298 -285.095 PRESSAVG: 43800500 29.8812 -18.7232 14.9803 -18.7232 -80.6606 -11.5065 14.9803 -11.5065 11.7225 GPRESSAVG: 43800500 30.3642 -17.8729 15.2327 -22.674 -82.2979 -11.6189 16.3531 -12.3106 11.4999 TIMING: 43800500 CPU: 24397.6, 0.00840186/step Wall: 24397.6, 0.00840186/step, 14.4687 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43800500 1869.6095 10347.6438 6767.2686 72.2360 -67613.5142 -698.0618 0.0000 0.0000 22043.0215 -27211.7966 311.5011 -49254.8181 -27035.8182 310.3003 -156.1055 -133.9147 310371.7824 -13.0190 -13.4780 PRESSURE: 43801000 -423.944 -30.2696 5.91448 -30.2696 -68.7241 0.11505 5.91448 0.11505 13.9763 GPRESSURE: 43801000 -550.964 -56.0185 -34.2051 11.1433 -78.1824 -24.8554 -38.0624 244.203 182.791 PRESSAVG: 43801000 -48.2948 -27.0868 2.70419 -27.0868 -6.35545 -68.66 2.70419 -68.66 -41.4481 GPRESSAVG: 43801000 -50.1576 -26.9902 0.965116 -25.2735 -5.98595 -69.7561 3.25877 -67.9422 -42.1095 TIMING: 43801000 CPU: 24401.7, 0.00833994/step Wall: 24401.7, 0.00833994/step, 14.3609 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43801000 1890.8222 10366.1564 6831.7300 73.8704 -67746.6900 -677.0865 0.0000 0.0000 21977.4944 -27283.7031 310.5751 -49261.1974 -27101.3591 310.6833 -159.5641 -148.7852 310147.6038 -32.0328 -32.7510 PRESSURE: 43801500 287.994 128.361 284.832 128.361 -45.0865 461.869 284.832 461.869 460.868 GPRESSURE: 43801500 205.381 -160.011 201.489 -50.5808 28.2462 521.424 230.657 330.27 466.168 PRESSAVG: 43801500 -21.094 -77.1656 14.3206 -77.1656 -3.35963 -30.188 14.3206 -30.188 43.691 GPRESSAVG: 43801500 -22.4247 -77.4799 13.4218 -78.3056 -3.02948 -31.2253 16.176 -31.5879 43.2718 TIMING: 43801500 CPU: 24406, 0.00845311/step Wall: 24406, 0.00845311/step, 14.5546 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43801500 1846.7203 10307.4525 6821.5562 79.2377 -68093.8483 -460.2671 0.0000 0.0000 21972.3350 -27526.8137 310.5022 -49499.1487 -27350.8248 309.5328 234.5916 233.2651 310419.4312 6.4125 5.9392 LDB: ============= START OF LOAD BALANCING ============== 24411.5 LDB: ============== END OF LOAD BALANCING =============== 24411.5 LDB: =============== DONE WITH MIGRATION ================ 24411.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24411.9 LDB: Largest compute 952 load 0.041012 is 13.8% of average load 0.297219 LDB: Average compute 0.010242 is 3.4% of average load 0.297219 LDB: TIME 24411.9 LOAD: AVG 0.297219 MAX 0.319774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24411.9 LOAD: AVG 0.297219 MAX 0.319774 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24411.9 LOAD: AVG 0.297219 MAX 0.312529 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24411.9 LDB: =============== DONE WITH MIGRATION ================ 24411.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43802000 41.4048 -711.248 -238.579 -711.248 126.637 -164.513 -238.579 -164.513 -96.1412 GPRESSURE: 43802000 3.80563 -444.283 -169.608 -519.61 219.634 -206.719 -388.098 -307.755 -1.29211 PRESSAVG: 43802000 -56.0511 -89.3385 -21.2986 -89.3385 81.5091 4.27001 -21.2986 4.27001 -0.169466 GPRESSAVG: 43802000 -56.7719 -91.3246 -21.1802 -86.8832 80.2523 1.59814 -20.7999 3.36047 -1.03661 TIMING: 43802000 CPU: 24410.2, 0.00838093/step Wall: 24410.2, 0.00838092/step, 14.4292 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43802000 1863.9994 10321.3821 6866.9060 80.2566 -67807.7910 -538.7937 0.0000 0.0000 21774.4428 -27439.5978 307.7056 -49214.0406 -27259.6498 310.2669 23.9670 74.0492 310303.7489 8.4295 7.4813 PRESSURE: 43802500 -166.902 -65.7052 202.857 -65.7052 -207.989 -224.951 202.857 -224.951 -459.936 GPRESSURE: 43802500 -69.5425 139.602 201.935 -94.1144 -189.012 -298.303 80.6022 13.6254 -469.851 PRESSAVG: 43802500 -20.7485 -40.9416 -9.4238 -40.9416 -48.1585 -24.9645 -9.4238 -24.9645 9.71393 GPRESSAVG: 43802500 -20.3576 -39.5176 -8.37794 -40.8706 -46.1711 -23.3714 -10.4284 -22.7475 9.0369 TIMING: 43802500 CPU: 24414.3, 0.00835133/step Wall: 24414.3, 0.00835133/step, 14.3771 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43802500 1844.1161 10391.8359 6812.8641 79.4141 -67461.7153 -883.0091 0.0000 0.0000 21797.8930 -27418.6013 308.0370 -49216.4943 -27249.9549 309.5105 -278.2755 -242.8018 311213.4664 -19.7310 -19.1639 PRESSURE: 43803000 171.159 -484.485 -236.58 -484.485 -68.0969 -78.6239 -236.58 -78.6239 -160.666 GPRESSURE: 43803000 225.117 -591.356 -336.399 -262.907 -19.2001 -8.48361 -223.692 76.7941 -222.458 PRESSAVG: 43803000 -23.3694 -7.92161 13.9995 -7.92161 -0.572097 45.7689 13.9995 45.7689 -5.65809 GPRESSAVG: 43803000 -21.4699 -9.00508 13.496 -7.99848 0.127255 45.5195 10.4343 43.9644 -3.95887 TIMING: 43803000 CPU: 24418.5, 0.00839377/step Wall: 24418.5, 0.00839377/step, 14.4489 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43803000 1832.6306 10378.2595 6811.8034 88.7676 -67684.7406 -784.6471 0.0000 0.0000 22199.6573 -27158.2693 313.7146 -49357.9266 -26987.9795 309.5111 -19.2012 -5.5136 310671.1610 -9.8665 -8.4338 PRESSURE: 43803500 -234.28 -476.653 261.126 -476.653 19.7658 -123.864 261.126 -123.864 -435.58 GPRESSURE: 43803500 -249.178 -383.083 266.662 -345.501 6.2278 4.15159 19.0163 171.331 -386.202 PRESSAVG: 43803500 37.1302 8.80589 -8.1972 8.80589 15.1991 58.8468 -8.1972 58.8468 -21.7621 GPRESSAVG: 43803500 35.5727 11.2729 -9.83136 8.96366 15.08 58.3834 -8.65327 60.2376 -21.7959 TIMING: 43803500 CPU: 24422.8, 0.00843827/step Wall: 24422.8, 0.00843827/step, 14.5244 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43803500 1861.7221 10513.0558 6844.1072 80.6063 -67723.8791 -723.4600 0.0000 0.0000 21775.0861 -27372.7615 307.7147 -49147.8476 -27205.4067 310.8089 -216.6979 -209.7175 311400.7029 10.1891 9.6189 LDB: ============= START OF LOAD BALANCING ============== 24425 LDB: ============== END OF LOAD BALANCING =============== 24425 LDB: =============== DONE WITH MIGRATION ================ 24425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24425.3 LDB: Largest compute 1532 load 0.040868 is 13.8% of average load 0.296511 LDB: Average compute 0.010210 is 3.4% of average load 0.296511 LDB: TIME 24425.3 LOAD: AVG 0.296511 MAX 0.318391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24425.3 LOAD: AVG 0.296511 MAX 0.318391 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24425.3 LOAD: AVG 0.296511 MAX 0.312462 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24425.3 LDB: =============== DONE WITH MIGRATION ================ 24425.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43804000 -627.585 196.52 -359.002 196.52 -308.604 43.4486 -359.002 43.4486 30.8047 GPRESSURE: 43804000 -447.34 13.4363 -337.829 203.337 -338.653 82.0744 -137.049 130.716 -56.7474 PRESSAVG: 43804000 -12.915 -32.1117 -89.9799 -32.1117 -25.3174 9.37697 -89.9799 9.37697 -7.53753 GPRESSAVG: 43804000 -10.9903 -32.7395 -90.0204 -32.0501 -26.4462 7.72109 -89.7354 10.4074 -7.54159 TIMING: 43804000 CPU: 24427, 0.00841316/step Wall: 24427, 0.00841316/step, 14.48 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43804000 1840.9950 10461.8640 6828.5773 96.7841 -67755.9626 -826.0805 0.0000 0.0000 21850.3818 -27503.4409 308.7788 -49353.8227 -27335.3098 309.7528 -301.7949 -280.9137 310980.5840 -15.2567 -14.9927 PRESSURE: 43804500 385.193 -392.808 383.01 -392.808 233.034 102.401 383.01 102.401 536.682 GPRESSURE: 43804500 560.618 -219.269 319.53 -306.986 103.056 -77.0854 288.426 -110.237 501.213 PRESSAVG: 43804500 70.9833 -22.9109 -18.1261 -22.9109 -2.57654 5.87059 -18.1261 5.87059 -28.1725 GPRESSAVG: 43804500 70.082 -21.7088 -16.7228 -21.6419 -1.99067 5.77821 -17.9289 3.43993 -28.5752 TIMING: 43804500 CPU: 24431.2, 0.00841351/step Wall: 24431.2, 0.00841351/step, 14.4794 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43804500 1838.4930 10305.3462 6806.2812 92.5362 -67809.5021 -661.9828 0.0000 0.0000 22058.1708 -27370.6575 311.7151 -49428.8282 -27192.7394 309.6797 384.9697 388.2956 309310.2443 13.4114 13.1720 PRESSURE: 43805000 -16.0599 -205.533 -364.013 -205.533 393.49 -617.199 -364.013 -617.199 -94.8881 GPRESSURE: 43805000 251.602 -217.897 -284.484 -186.972 234.326 -573.112 -89.0297 -611.692 -172.232 PRESSAVG: 43805000 3 38.5621 -25.4235 38.5621 23.2683 60.6274 -25.4235 60.6274 27.8844 GPRESSAVG: 43805000 2.51023 38.6235 -27.6398 37.3545 21.6829 60.0632 -25.1939 61.1456 26.5367 TIMING: 43805000 CPU: 24435.4, 0.0084522/step Wall: 24435.4, 0.0084522/step, 14.5448 hours remaining, 3845.269531 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: 43805000 1862.1751 10428.1073 6772.3403 81.5988 -67543.1486 -800.4759 0.0000 0.0000 21913.8541 -27285.5489 309.6757 -49199.4030 -27119.1794 309.4700 94.1807 104.5653 309623.7239 18.0509 16.9099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43805000 WRITING COORDINATES TO DCD FILE AT STEP 43805000 WRITING COORDINATES TO RESTART FILE AT STEP 43805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43805000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24438.5 LDB: ============== END OF LOAD BALANCING =============== 24438.5 LDB: =============== DONE WITH MIGRATION ================ 24438.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24438.8 LDB: Largest compute 134 load 0.040958 is 13.7% of average load 0.298241 LDB: Average compute 0.010273 is 3.4% of average load 0.298241 LDB: TIME 24438.8 LOAD: AVG 0.298241 MAX 0.326337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24438.8 LOAD: AVG 0.298241 MAX 0.326337 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24438.8 LOAD: AVG 0.298241 MAX 0.314194 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24438.8 LDB: =============== DONE WITH MIGRATION ================ 24438.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43805500 526.153 -29.4193 -87.8557 -29.4193 373.525 180.658 -87.8557 180.658 115.523 GPRESSURE: 43805500 478.427 -3.86486 -143.29 -29.4091 478.255 288.669 -27.694 23.9069 102.845 PRESSAVG: 43805500 35.8587 64.8864 -53.0234 64.8864 -54.8086 27.0895 -53.0234 27.0895 -24.675 GPRESSAVG: 43805500 38.0016 66.1144 -53.4302 64.6409 -54.5746 25.8466 -53.4795 27.6256 -24.8641 TIMING: 43805500 CPU: 24439.6, 0.00847356/step Wall: 24439.6, 0.00847356/step, 14.5804 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43805500 1776.5875 10160.1630 6821.5467 90.9401 -67827.6000 -479.6669 0.0000 0.0000 22029.8407 -27428.1890 311.3148 -49458.0297 -27245.6240 309.9427 338.4004 353.1757 310728.0899 -14.5416 -13.8124 PRESSURE: 43806000 160.533 238.425 -223.758 238.425 51.0086 208.576 -223.758 208.576 369.799 GPRESSURE: 43806000 178.302 -48.4582 -228.746 -74.5839 3.57014 279.293 -375.487 10.5768 442.389 PRESSAVG: 43806000 -14.6893 14.3003 -6.74375 14.3003 -38.2292 32.6794 -6.74375 32.6794 -15.1846 GPRESSAVG: 43806000 -15.7175 13.5913 -4.96548 12.2163 -37.3132 31.0662 -7.54046 33.1597 -16.149 TIMING: 43806000 CPU: 24443.8, 0.00837259/step Wall: 24443.8, 0.00837259/step, 14.4055 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43806000 1849.7748 10259.4695 6785.0925 68.7244 -67601.3534 -725.1436 0.0000 0.0000 21881.7166 -27481.7192 309.2216 -49363.4358 -27304.8650 308.5260 193.7800 208.0869 311446.1892 -22.7010 -23.0599 PRESSURE: 43806500 -308.821 110.836 200.391 110.836 -382.979 148.465 200.391 148.465 -473.563 GPRESSURE: 43806500 -273.897 126.463 130.713 -55.7756 -441.074 251.979 119.717 180.531 -449.008 PRESSAVG: 43806500 0.300972 -7.11333 -15.5535 -7.11333 35.0343 -25.0044 -15.5535 -25.0044 21.6502 GPRESSAVG: 43806500 1.55433 -7.84186 -15.8377 -5.33926 32.6358 -23.6475 -17.4907 -23.3461 21.1521 TIMING: 43806500 CPU: 24448, 0.00840796/step Wall: 24448, 0.00840796/step, 14.4652 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43806500 1928.6114 10389.0540 6775.6463 71.1626 -67855.3626 -528.2136 0.0000 0.0000 22005.4199 -27213.6820 310.9697 -49219.1019 -27048.8487 309.5936 -388.4545 -387.9929 313165.7047 18.9952 18.4474 LDB: ============= START OF LOAD BALANCING ============== 24451.9 LDB: ============== END OF LOAD BALANCING =============== 24451.9 LDB: =============== DONE WITH MIGRATION ================ 24451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24452.3 LDB: Largest compute 2954 load 0.040660 is 13.7% of average load 0.295870 LDB: Average compute 0.010202 is 3.4% of average load 0.295870 LDB: TIME 24452.3 LOAD: AVG 0.29587 MAX 0.323848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24452.3 LOAD: AVG 0.29587 MAX 0.323848 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24452.3 LOAD: AVG 0.29587 MAX 0.31186 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24452.3 LDB: =============== DONE WITH MIGRATION ================ 24452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43807000 134.608 -360.792 -116.848 -360.792 117.315 -98.6239 -116.848 -98.6239 -289.387 GPRESSURE: 43807000 114.885 -299.145 4.19006 -380.856 102.8 -17.358 65.699 165.207 -205.997 PRESSAVG: 43807000 1.59987 -27.9688 -34.1796 -27.9688 -14.2901 -15.2235 -34.1796 -15.2235 29.6105 GPRESSAVG: 43807000 -0.590158 -26.9862 -33.2609 -27.9087 -14.9339 -13.9665 -35.6132 -16.4492 31.1577 TIMING: 43807000 CPU: 24452.2, 0.00840715/step Wall: 24452.2, 0.00840716/step, 14.4626 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43807000 1850.9448 10362.7026 6792.2918 76.5166 -67636.0178 -696.2153 0.0000 0.0000 22059.1840 -27190.5932 311.7295 -49249.7772 -27019.3368 310.5860 -12.4879 3.8957 311709.6027 5.6401 5.2112 PRESSURE: 43807500 -124.969 195.364 -214.626 195.364 185.734 -302.063 -214.626 -302.063 486.862 GPRESSURE: 43807500 42.3537 156.946 -185.529 29.2067 120.297 -379.026 -281.756 -388.025 473.072 PRESSAVG: 43807500 -80.6308 -11.3007 5.73135 -11.3007 44.2954 -15.9363 5.73135 -15.9363 5.3216 GPRESSAVG: 43807500 -78.8482 -11.1481 3.70435 -12.6534 46.5527 -15.0433 4.94527 -15.1816 6.42355 TIMING: 43807500 CPU: 24456.4, 0.00836/step Wall: 24456.4, 0.00836/step, 14.3804 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43807500 1849.6298 10410.1943 6744.4503 85.0187 -67540.3914 -569.7010 0.0000 0.0000 21850.7214 -27170.0779 308.7836 -49020.7993 -26998.5399 310.5749 182.5422 211.9076 311359.4049 -10.3380 -8.6240 PRESSURE: 43808000 31.34 280.68 -273.315 280.68 -247.352 -339.221 -273.315 -339.221 -72.6708 GPRESSURE: 43808000 -202.835 103.699 -181.886 178.279 -172.818 -382.84 -181.721 -11.2937 176.735 PRESSAVG: 43808000 7.36371 -61.8547 -53.4798 -61.8547 37.4396 -20.8435 -53.4798 -20.8435 -28.8316 GPRESSAVG: 43808000 6.07964 -62.6563 -52.7603 -60.988 38.624 -20.2289 -56.6726 -20.719 -27.939 TIMING: 43808000 CPU: 24460.6, 0.00834223/step Wall: 24460.6, 0.00834223/step, 14.3486 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43808000 1864.5046 10380.6788 6810.0656 85.3825 -67541.4835 -658.9894 0.0000 0.0000 21918.4198 -27141.4216 309.7403 -49059.8414 -26974.9977 310.8487 -96.2277 -66.3061 309584.6486 5.3239 5.5882 LDB: ============= START OF LOAD BALANCING ============== 24465.3 LDB: ============== END OF LOAD BALANCING =============== 24465.3 LDB: =============== DONE WITH MIGRATION ================ 24465.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24465.6 LDB: Largest compute 754 load 0.041773 is 14.0% of average load 0.298016 LDB: Average compute 0.010263 is 3.4% of average load 0.298016 LDB: TIME 24465.7 LOAD: AVG 0.298016 MAX 0.320817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24465.7 LOAD: AVG 0.298016 MAX 0.320817 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24465.7 LOAD: AVG 0.298016 MAX 0.314345 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24465.7 LDB: =============== DONE WITH MIGRATION ================ 24465.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43808500 536.719 -245.856 178.739 -245.856 78.0946 63.1669 178.739 63.1669 126.24 GPRESSURE: 43808500 415.762 -316.246 24.7865 37.4979 250.407 95.9949 163.42 12.4149 130.504 PRESSAVG: 43808500 -39.918 -26.9269 35.4636 -26.9269 67.0421 -8.1586 35.4636 -8.1586 15.7369 GPRESSAVG: 43808500 -38.8628 -26.5735 33.9293 -24.5611 64.4704 -5.58785 37.0263 -7.71537 13.9691 TIMING: 43808500 CPU: 24464.8, 0.00837557/step Wall: 24464.8, 0.00837557/step, 14.4048 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43808500 1887.1912 10186.5206 6874.5370 77.9075 -67797.3854 -717.4012 0.0000 0.0000 22050.5262 -27438.1041 311.6071 -49488.6303 -27261.6432 310.0015 247.0178 265.5575 309367.3265 14.2870 13.1922 PRESSURE: 43809000 -238.011 108.761 -338.176 108.761 74.0159 67.8818 -338.176 67.8818 110.18 GPRESSURE: 43809000 -234.077 214.021 -272.347 -43.937 80.9753 55.1355 -196.844 135.705 153.018 PRESSAVG: 43809000 -125.994 -17.9389 52.6143 -17.9389 46.5813 -14.0193 52.6143 -14.0193 7.65659 GPRESSAVG: 43809000 -123.134 -17.5932 52.8362 -17.8428 44.4872 -15.3112 50.9635 -14.9494 6.30285 TIMING: 43809000 CPU: 24468.9, 0.00832043/step Wall: 24468.9, 0.00832043/step, 14.3088 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43809000 1882.5774 10371.8288 6836.0466 83.6904 -67633.9569 -757.0984 0.0000 0.0000 21935.0784 -27281.8336 309.9757 -49216.9120 -27111.9921 309.8269 -17.9382 -0.0280 309821.7435 -23.9187 -24.1148 PRESSURE: 43809500 296.955 29.7152 -34.0403 29.7152 -67.3088 67.6103 -34.0403 67.6103 10.6989 GPRESSURE: 43809500 225.973 -37.0116 -83.3467 -22.7999 49.2851 172.151 75.9833 148.292 -35.0292 PRESSAVG: 43809500 -75.532 -42.8349 12.0082 -42.8349 49.1586 -0.903032 12.0082 -0.903032 -27.7268 GPRESSAVG: 43809500 -76.6864 -41.6756 13.0954 -42.2828 48.7573 -1.33081 10.8166 -1.34388 -27.1986 TIMING: 43809500 CPU: 24473.1, 0.00836152/step Wall: 24473.1, 0.00836152/step, 14.3783 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43809500 1843.2083 10377.1750 6814.5224 79.9650 -67672.2124 -761.7781 0.0000 0.0000 21982.4820 -27336.6379 310.6456 -49319.1199 -27168.2287 310.0801 80.1150 80.0764 308975.8482 -18.0334 -18.3759 LDB: ============= START OF LOAD BALANCING ============== 24478.7 LDB: ============== END OF LOAD BALANCING =============== 24478.7 LDB: =============== DONE WITH MIGRATION ================ 24478.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24479 LDB: Largest compute 1602 load 0.040124 is 13.5% of average load 0.296831 LDB: Average compute 0.010225 is 3.4% of average load 0.296831 LDB: TIME 24479 LOAD: AVG 0.296831 MAX 0.32587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24479 LOAD: AVG 0.296831 MAX 0.32587 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24479 LOAD: AVG 0.296831 MAX 0.31305 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24479 LDB: =============== DONE WITH MIGRATION ================ 24479 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43810000 WRITING COORDINATES TO RESTART FILE AT STEP 43810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43810000 -626.441 51.4121 15.9666 51.4121 -21.8754 106.576 15.9666 106.576 434.863 GPRESSURE: 43810000 -340.109 59.9332 118.55 -3.40214 -149.349 245.404 149.266 -65.581 303.047 PRESSAVG: 43810000 -75.2034 -28.0438 99.8679 -28.0438 2.03963 3.72198 99.8679 3.72198 -0.416615 GPRESSAVG: 43810000 -75.253 -26.0581 99.9411 -27.4367 1.28877 2.68158 98.592 4.38492 -1.99204 TIMING: 43810000 CPU: 24477.3, 0.00839235/step Wall: 24477.3, 0.00839235/step, 14.4302 hours remaining, 3845.269531 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: 43810000 1876.7262 10443.8816 6840.4245 79.3819 -67708.3764 -732.9971 0.0000 0.0000 22104.6912 -27096.2681 312.3726 -49200.9592 -26931.4266 311.3697 -71.1510 -62.1370 310932.7908 -24.5268 -25.3188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43810000 PRESSURE: 43810500 -53.1831 21.2637 -421.138 21.2637 -111.477 -279.007 -421.138 -279.007 -183.746 GPRESSURE: 43810500 -104.443 -14.2106 -274.389 55.8667 -61.0937 -329.721 -682.226 -229.76 -127.399 PRESSAVG: 43810500 -32.5774 2.89205 8.36881 2.89205 17.2671 -2.21718 8.36881 -2.21718 12.0506 GPRESSAVG: 43810500 -32.6891 2.55653 8.88382 3.30938 16.6738 -0.296589 7.37822 -1.62801 12.0225 TIMING: 43810500 CPU: 24481.5, 0.00833941/step Wall: 24481.5, 0.00833941/step, 14.338 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43810500 1877.2951 10271.2035 6834.8649 88.5611 -67530.3713 -623.9965 0.0000 0.0000 22058.0591 -27024.3841 311.7136 -49082.4431 -26852.8933 311.0738 -116.1352 -97.6453 311065.5808 -1.0866 -1.3309 PRESSURE: 43811000 -55.5178 -91.2602 183.681 -91.2602 168.902 -141.264 183.681 -141.264 469.552 GPRESSURE: 43811000 74.8435 -68.6104 139.123 -114.067 268.267 -70.3313 243.938 -177.27 274.209 PRESSAVG: 43811000 -6.24743 -17.7432 -78.3271 -17.7432 14.4569 -7.46387 -78.3271 -7.46387 -12.2598 GPRESSAVG: 43811000 -5.95361 -15.4002 -78.1506 -16.9669 15.8346 -8.22429 -77.2173 -9.02569 -12.2372 TIMING: 43811000 CPU: 24485.7, 0.00837299/step Wall: 24485.7, 0.00837299/step, 14.3946 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43811000 1885.7086 10381.9559 6855.5369 81.4098 -67685.6443 -672.7592 0.0000 0.0000 21943.6730 -27210.1193 310.0971 -49153.7923 -27040.6331 312.1668 194.3121 205.7731 310040.4621 -1.3501 -0.7854 PRESSURE: 43811500 -247.531 -288.827 -257.265 -288.827 -595.057 376.521 -257.265 376.521 544.36 GPRESSURE: 43811500 -280.998 -418.815 -353.903 -402.21 -308.767 449.076 -322.881 18.0159 374.975 PRESSAVG: 43811500 -1.70562 -5.00345 -5.60423 -5.00345 13.6708 53.356 -5.60423 53.356 8.48101 GPRESSAVG: 43811500 -0.423548 -7.97483 -5.70582 -5.35347 14.0004 53.3986 -7.22213 53.0047 8.44351 TIMING: 43811500 CPU: 24489.8, 0.00830568/step Wall: 24489.8, 0.00830568/step, 14.2777 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43811500 1908.4127 10174.2709 6865.8823 72.1190 -67746.7238 -639.1069 0.0000 0.0000 22021.9899 -27343.1559 311.2039 -49365.1459 -27173.9318 310.0118 -99.4094 -71.5966 309606.5367 6.8154 7.3401 LDB: ============= START OF LOAD BALANCING ============== 24492 LDB: ============== END OF LOAD BALANCING =============== 24492 LDB: =============== DONE WITH MIGRATION ================ 24492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24492.4 LDB: Largest compute 2936 load 0.038766 is 13.1% of average load 0.296586 LDB: Average compute 0.010235 is 3.5% of average load 0.296586 LDB: TIME 24492.4 LOAD: AVG 0.296586 MAX 0.322739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24492.4 LOAD: AVG 0.296586 MAX 0.322739 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24492.4 LOAD: AVG 0.296586 MAX 0.312162 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24492.4 LDB: =============== DONE WITH MIGRATION ================ 24492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43812000 -100.066 29.6313 117.962 29.6313 -37.7589 -273.576 117.962 -273.576 -704.306 GPRESSURE: 43812000 -57.4383 111.548 152.645 -118.443 -86.8435 -386.16 53.7778 -125.98 -620.825 PRESSAVG: 43812000 -61.7071 -38.5051 2.52727 -38.5051 -14.5399 6.11045 2.52727 6.11045 -13.8326 GPRESSAVG: 43812000 -63.123 -36.8553 2.52804 -37.1149 -16.121 4.71043 4.4699 7.39569 -12.8323 TIMING: 43812000 CPU: 24494, 0.00830968/step Wall: 24494, 0.00830968/step, 14.2834 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43812000 1880.9346 10226.0952 6799.8197 83.1759 -67689.5941 -620.8198 0.0000 0.0000 22028.9487 -27291.4399 311.3022 -49320.3886 -27116.6270 309.9577 -280.7103 -255.0357 311258.2694 -30.0265 -30.6921 PRESSURE: 43812500 -421.559 6.13463 -104.328 6.13463 -791.123 -263.302 -104.328 -263.302 -281.192 GPRESSURE: 43812500 -564.651 -44.569 -31.519 -19.9632 -657.89 -166.26 68.1184 -197.867 -161.535 PRESSAVG: 43812500 12.9364 -62.6278 -43.2455 -62.6278 38.0961 -39.3194 -43.2455 -39.3194 18.8022 GPRESSAVG: 43812500 12.8808 -62.326 -45.8568 -61.6609 38.9546 -37.9047 -42.1073 -39.9689 19.971 TIMING: 43812500 CPU: 24498.1, 0.00830892/step Wall: 24498.1, 0.00830892/step, 14.281 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43812500 1879.1217 10465.8113 6858.2856 77.1948 -67605.3009 -879.2736 0.0000 0.0000 21852.8120 -27351.3490 308.8131 -49204.1610 -27186.7238 309.9145 -497.9579 -461.3585 310565.1145 23.2782 23.9355 PRESSURE: 43813000 -51.9709 145.703 -187.837 145.703 379.758 -182.335 -187.837 -182.335 104.194 GPRESSURE: 43813000 86.5511 84.7833 -310.263 100.109 281.15 -245.996 -97.1311 -205.359 127.628 PRESSAVG: 43813000 -24.2036 -8.72795 -69.1994 -8.72795 40.5289 -43.9338 -69.1994 -43.9338 34.7311 GPRESSAVG: 43813000 -23.3929 -10.5913 -67.5121 -8.18183 38.7546 -45.444 -70.6728 -43.8024 33.9163 TIMING: 43813000 CPU: 24502.3, 0.00829434/step Wall: 24502.3, 0.00829434/step, 14.2547 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43813000 1837.3053 10256.0146 6879.5812 80.7219 -67998.7517 -600.4483 0.0000 0.0000 21855.1887 -27690.3883 308.8467 -49545.5770 -27516.7240 308.8686 143.9938 165.1094 310216.7891 17.0188 16.4260 LDB: ============= START OF LOAD BALANCING ============== 24505.3 LDB: ============== END OF LOAD BALANCING =============== 24505.3 LDB: =============== DONE WITH MIGRATION ================ 24505.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24505.7 LDB: Largest compute 3258 load 0.037313 is 12.6% of average load 0.296821 LDB: Average compute 0.010241 is 3.5% of average load 0.296821 LDB: TIME 24505.7 LOAD: AVG 0.296821 MAX 0.320016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24505.7 LOAD: AVG 0.296821 MAX 0.320016 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24505.7 LOAD: AVG 0.296821 MAX 0.312264 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24505.7 LDB: =============== DONE WITH MIGRATION ================ 24505.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43813500 -123.136 -20.8308 -294.891 -20.8308 -38.7367 91.1204 -294.891 91.1204 -18.7394 GPRESSURE: 43813500 -124.404 -52.5511 -259.318 64.9544 39.6508 66.4552 -249.829 248.638 -29.9227 PRESSAVG: 43813500 -31.4572 -68.7899 53.1493 -68.7899 52.0644 -20.5056 53.1493 -20.5056 -7.21575 GPRESSAVG: 43813500 -30.5252 -68.2487 51.6402 -69.971 51.9567 -21.0217 55.6588 -22.3665 -7.47754 TIMING: 43813500 CPU: 24506.4, 0.00835083/step Wall: 24506.4, 0.00835083/step, 14.3507 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43813500 1862.2773 10304.1335 6811.6132 80.7865 -67789.8538 -566.2979 0.0000 0.0000 21782.5253 -27514.8159 307.8199 -49297.3412 -27347.7825 308.0117 -60.2042 -38.2254 310665.4870 4.4638 4.6513 PRESSURE: 43814000 -65.2985 -238.557 -339.031 -238.557 -334.234 -408.945 -339.031 -408.945 -116.011 GPRESSURE: 43814000 120.805 -70.8396 -263.979 -121.081 -234.679 -527.534 -333.35 -310.421 -303.625 PRESSAVG: 43814000 -55.642 -103.316 9.71911 -103.316 93.9978 -3.77933 9.71911 -3.77933 11.7388 GPRESSAVG: 43814000 -54.1216 -105.259 10.0037 -102.549 95.2095 -3.80695 10.2173 -3.89406 12.8702 TIMING: 43814000 CPU: 24510.6, 0.00830509/step Wall: 24510.6, 0.00830509/step, 14.2709 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43814000 1907.2652 10235.6063 6814.1834 84.1087 -67825.9603 -478.0060 0.0000 0.0000 21970.7888 -27292.0139 310.4803 -49262.8026 -27117.4704 309.2437 -171.8478 -139.1660 310728.5821 16.6982 17.9860 PRESSURE: 43814500 -221.675 -67.9003 -223.655 -67.9003 304.779 -186.396 -223.655 -186.396 -226.103 GPRESSURE: 43814500 -175.463 -351.879 -139.813 -300.134 285.833 -251.437 -112.79 -90.2255 -154.305 PRESSAVG: 43814500 -112.26 -40.6362 18.0927 -40.6362 10.8522 29.9146 18.0927 29.9146 -15.3591 GPRESSAVG: 43814500 -109.606 -40.0879 18.1917 -41.7741 10.6613 31.2787 16.2964 31.1597 -14.8782 TIMING: 43814500 CPU: 24514.8, 0.00834014/step Wall: 24514.8, 0.00834014/step, 14.33 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43814500 1884.6442 10332.4029 6780.1987 89.2399 -67576.6129 -548.0804 0.0000 0.0000 21820.4517 -27217.7560 308.3558 -49038.2077 -27048.6072 309.6996 -47.6664 -14.6452 312501.7279 -38.9224 -37.9409 LDB: ============= START OF LOAD BALANCING ============== 24518.7 LDB: ============== END OF LOAD BALANCING =============== 24518.7 LDB: =============== DONE WITH MIGRATION ================ 24518.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24519 LDB: Largest compute 754 load 0.037411 is 12.6% of average load 0.296360 LDB: Average compute 0.010213 is 3.4% of average load 0.296360 LDB: TIME 24519 LOAD: AVG 0.29636 MAX 0.320568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24519 LOAD: AVG 0.29636 MAX 0.320568 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24519 LOAD: AVG 0.29636 MAX 0.311802 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24519 LDB: =============== DONE WITH MIGRATION ================ 24519 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43815000 WRITING COORDINATES TO RESTART FILE AT STEP 43815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43815000 258.824 -126.975 -147.287 -126.975 369.545 -317.135 -147.287 -317.135 -116.957 GPRESSURE: 43815000 312.669 12.9685 -170.001 -39.1463 318.363 -315.826 84.1636 -366.851 -111.655 PRESSAVG: 43815000 -92.1807 -103.807 -41.8191 -103.807 7.38074 -37.5582 -41.8191 -37.5582 -16.3395 GPRESSAVG: 43815000 -92.6048 -102.652 -43.5626 -105.838 7.97043 -38.0251 -42.5096 -38.223 -15.0031 TIMING: 43815000 CPU: 24518.9, 0.00832596/step Wall: 24518.9, 0.00832596/step, 14.3045 hours remaining, 3845.269531 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: 43815000 1795.4349 10341.5834 6843.7588 82.4147 -67595.0973 -578.4971 0.0000 0.0000 22103.8029 -27006.5996 312.3600 -49110.4025 -26839.0950 309.8053 170.4709 173.1258 312213.0240 -33.7132 -33.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43815000 PRESSURE: 43815500 957.352 -224.351 -60.1446 -224.351 750.181 185.37 -60.1446 185.37 925.983 GPRESSURE: 43815500 916.441 -195.136 -69.0264 -224.309 740.051 279.686 212.057 35.2301 1014.88 PRESSAVG: 43815500 10.5297 -55.2545 -12.8471 -55.2545 72.145 6.54389 -12.8471 6.54389 -1.74366 GPRESSAVG: 43815500 9.3193 -54.7342 -10.7762 -55.0576 71.7054 4.74898 -12.1361 6.9895 -2.0104 TIMING: 43815500 CPU: 24523.1, 0.00830236/step Wall: 24523.1, 0.00830236/step, 14.2628 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43815500 1854.5877 10336.0128 6813.6285 83.2861 -67649.0827 -528.5249 0.0000 0.0000 22109.1087 -26980.9838 312.4350 -49090.0924 -26818.2152 311.6264 877.8387 890.4569 311190.1303 26.9770 26.3381 PRESSURE: 43816000 -373.411 12.795 90.8942 12.795 179.49 172.822 90.8942 172.822 191.05 GPRESSURE: 43816000 -450.193 -65.9399 108.729 -37.2314 337.02 146.632 266.131 141.397 212.446 PRESSAVG: 43816000 -58.5201 -27.6127 -15.4183 -27.6127 97.5021 -2.86671 -15.4183 -2.86671 -11.7154 GPRESSAVG: 43816000 -59.1853 -30.4374 -16.2594 -26.4734 96.7545 -2.88771 -17.4679 -3.11616 -11.5235 TIMING: 43816000 CPU: 24527.2, 0.0083395/step Wall: 24527.2, 0.0083395/step, 14.3254 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43816000 1851.8198 10330.9664 6863.8843 88.8838 -67710.6313 -569.1240 0.0000 0.0000 21962.5080 -27181.6930 310.3633 -49144.2010 -27009.8176 311.1844 -0.9569 33.0910 312577.8652 9.0889 8.6819 LDB: ============= START OF LOAD BALANCING ============== 24532 LDB: ============== END OF LOAD BALANCING =============== 24532 LDB: =============== DONE WITH MIGRATION ================ 24532 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24532.3 LDB: Largest compute 754 load 0.038774 is 13.1% of average load 0.296203 LDB: Average compute 0.010210 is 3.4% of average load 0.296203 LDB: TIME 24532.3 LOAD: AVG 0.296203 MAX 0.320357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24532.3 LOAD: AVG 0.296203 MAX 0.320357 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24532.3 LOAD: AVG 0.296203 MAX 0.311914 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24532.3 LDB: =============== DONE WITH MIGRATION ================ 24532.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43816500 240.458 -48.9113 -80.6649 -48.9113 -69.4123 62.1696 -80.6649 62.1696 156.661 GPRESSURE: 43816500 207.885 -91.6223 -80.8726 -83.1205 -37.435 119.526 -169.506 114.921 211.505 PRESSAVG: 43816500 -11.707 -11.9848 -43.4167 -11.9848 76.6928 -71.385 -43.4167 -71.385 -35.629 GPRESSAVG: 43816500 -10.1395 -13.1108 -42.6518 -11.344 76.8816 -71.8568 -43.6684 -69.8438 -36.4769 TIMING: 43816500 CPU: 24531.4, 0.00831468/step Wall: 24531.4, 0.00831468/step, 14.2816 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43816500 1850.4635 10410.3090 6859.2862 85.1602 -67697.2453 -670.9160 0.0000 0.0000 22069.4872 -27093.4552 311.8751 -49162.9424 -26914.4844 311.0789 109.2355 127.3182 310394.9813 9.7856 10.0884 PRESSURE: 43817000 -177.933 -41.2968 108.596 -41.2968 281.919 41.4791 108.596 41.4791 -466.058 GPRESSURE: 43817000 -92.4471 -255.622 199.761 64.4055 201.164 227.19 134.453 -70.8225 -429.368 PRESSAVG: 43817000 52.7791 2.75448 2.6542 2.75448 -12.4774 20.6653 2.6542 20.6653 7.76273 GPRESSAVG: 43817000 52.7997 2.69447 1.24776 4.13657 -12.8611 22.3256 3.01054 22.4503 8.77845 TIMING: 43817000 CPU: 24535.6, 0.00834348/step Wall: 24535.6, 0.00834348/step, 14.3299 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43817000 1877.6494 10357.0000 6836.8290 77.7840 -67580.6374 -693.0530 0.0000 0.0000 22030.5332 -27093.8948 311.3246 -49124.4279 -26918.7118 311.0542 -120.6907 -106.8837 310985.3313 16.0215 16.2390 PRESSURE: 43817500 138.988 185.568 -68.1461 185.568 -566.709 517.616 -68.1461 517.616 -217.411 GPRESSURE: 43817500 180.917 279.99 -141.259 161.599 -651.191 354.021 -122.769 440.218 -217.599 PRESSAVG: 43817500 75.519 -37.8714 -12.5417 -37.8714 8.98232 61.2948 -12.5417 61.2948 19.0541 GPRESSAVG: 43817500 76.3039 -38.617 -12.8482 -39.7962 8.83286 62.7093 -12.2438 59.7248 18.8031 TIMING: 43817500 CPU: 24539.8, 0.00836141/step Wall: 24539.8, 0.00836141/step, 14.3596 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43817500 1840.6512 10446.9675 6882.2992 76.7270 -67626.5735 -804.8766 0.0000 0.0000 22082.0175 -27102.7877 312.0521 -49184.8052 -26938.6986 310.8891 -215.0439 -229.2910 311054.3273 34.5185 34.6466 LDB: ============= START OF LOAD BALANCING ============== 24545.3 LDB: ============== END OF LOAD BALANCING =============== 24545.3 LDB: =============== DONE WITH MIGRATION ================ 24545.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24545.7 LDB: Largest compute 754 load 0.039254 is 13.2% of average load 0.296797 LDB: Average compute 0.010226 is 3.4% of average load 0.296797 LDB: TIME 24545.7 LOAD: AVG 0.296797 MAX 0.315346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24545.7 LOAD: AVG 0.296797 MAX 0.315346 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24545.7 LOAD: AVG 0.296797 MAX 0.312714 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24545.7 LDB: =============== DONE WITH MIGRATION ================ 24545.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43818000 -149.808 756.708 221.945 756.708 73.9317 -57.5286 221.945 -57.5286 -132.527 GPRESSURE: 43818000 -159.705 632.658 166.772 782.464 68.8898 -139.794 530.806 100.766 52.979 PRESSAVG: 43818000 -14.3358 -45.8261 -47.8425 -45.8261 13.4963 -47.6403 -47.8425 -47.6403 22.1393 GPRESSAVG: 43818000 -14.588 -44.2712 -47.4712 -46.6457 15.1288 -47.8693 -47.3906 -48.4628 20.3908 TIMING: 43818000 CPU: 24543.9, 0.0083542/step Wall: 24543.9, 0.0083542/step, 14.346 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43818000 1808.9157 10258.2523 6837.5397 86.0538 -67493.2586 -828.5793 0.0000 0.0000 21991.0724 -27340.0040 310.7669 -49331.0763 -27169.4075 310.7945 -69.4680 -12.6120 310945.0782 7.1000 6.9772 PRESSURE: 43818500 -23.2212 -102.089 233.527 -102.089 -96.4269 -267.498 233.527 -267.498 30.8804 GPRESSURE: 43818500 -59.2051 34.1845 403.246 53.3801 -72.7574 -262.151 140.204 -560.743 109.165 PRESSAVG: 43818500 4.33025 2.62915 46.4005 2.62915 31.3521 -18.5911 46.4005 -18.5911 5.26314 GPRESSAVG: 43818500 2.97645 4.10256 46.8765 4.06345 31.4339 -17.4311 46.3641 -18.2036 4.19863 TIMING: 43818500 CPU: 24548.1, 0.00835722/step Wall: 24548.1, 0.00835722/step, 14.35 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43818500 1914.7866 10311.6934 6866.4706 87.8718 -67488.7770 -808.3658 0.0000 0.0000 22128.5593 -26987.7611 312.7098 -49116.3205 -26806.4577 311.0544 -29.5892 -7.5990 311196.0020 13.6485 12.8696 PRESSURE: 43819000 400.804 105.545 -307.598 105.545 200.846 -79.6597 -307.598 -79.6597 59.652 GPRESSURE: 43819000 432.612 56.7179 -340.623 204.295 278.656 -57.4997 -381.875 -77.5291 62.4509 PRESSAVG: 43819000 -25.3388 14.0023 20.7371 14.0023 4.7599 -42.7865 20.7371 -42.7865 -30.7066 GPRESSAVG: 43819000 -25.2239 13.7813 20.5328 16.1711 4.88787 -43.5237 21.4651 -42.5724 -30.6124 TIMING: 43819000 CPU: 24552.3, 0.00835314/step Wall: 24552.3, 0.00835314/step, 14.3419 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43819000 1869.4341 10382.3166 6849.3984 81.3375 -67540.0179 -625.2454 0.0000 0.0000 21931.4669 -27051.3097 309.9246 -48982.7766 -26873.6413 311.7897 220.4340 257.9065 311800.6813 -17.0952 -16.9828 PRESSURE: 43819500 252.661 78.7455 120.604 78.7455 204.891 226.794 120.604 226.794 164.717 GPRESSURE: 43819500 300.355 19.5837 -54.806 117.111 222.258 231.02 73.1964 25.3081 138.05 PRESSAVG: 43819500 31.8061 -11.5311 -2.28095 -11.5311 -13.217 16.5947 -2.28095 16.5947 37.2908 GPRESSAVG: 43819500 32.1193 -11.0367 -1.92363 -13.5239 -14.2842 18.6391 -1.21718 17.752 37.6776 TIMING: 43819500 CPU: 24556.5, 0.00834012/step Wall: 24556.5, 0.00834012/step, 14.3184 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43819500 1841.0964 10273.8745 6895.8653 73.2709 -67886.5828 -432.7943 0.0000 0.0000 22001.2716 -27233.9984 310.9111 -49235.2701 -27060.0395 310.8545 207.4232 220.2208 310562.6958 18.6266 18.5042 LDB: ============= START OF LOAD BALANCING ============== 24558.7 LDB: ============== END OF LOAD BALANCING =============== 24558.7 LDB: =============== DONE WITH MIGRATION ================ 24558.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24559 LDB: Largest compute 2936 load 0.036880 is 12.4% of average load 0.296612 LDB: Average compute 0.010239 is 3.5% of average load 0.296612 LDB: TIME 24559 LOAD: AVG 0.296612 MAX 0.32586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24559 LOAD: AVG 0.296612 MAX 0.32586 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24559 LOAD: AVG 0.296612 MAX 0.312871 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24559 LDB: =============== DONE WITH MIGRATION ================ 24559 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43820000 WRITING COORDINATES TO RESTART FILE AT STEP 43820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43820000 -131.977 175.136 -10.3691 175.136 -127.188 -1.97914 -10.3691 -1.97914 -437.254 GPRESSURE: 43820000 -75.9974 164.728 57.0138 -1.74442 -214.571 -61.7179 -21.0185 65.6073 -314.115 PRESSAVG: 43820000 36.9866 -10.2947 25.9363 -10.2947 -40.9522 -23.3665 25.9363 -23.3665 -10.7807 GPRESSAVG: 43820000 37.6193 -9.06211 26.5944 -8.85502 -40.5418 -22.6306 25.4125 -23.9962 -8.99795 TIMING: 43820000 CPU: 24560.6, 0.0083837/step Wall: 24560.6, 0.0083837/step, 14.392 hours remaining, 3845.269531 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: 43820000 1887.5714 10347.9528 6805.2661 79.6515 -67668.4395 -719.9267 0.0000 0.0000 22084.5104 -27183.4141 312.0874 -49267.9245 -27012.8844 311.3000 -232.1396 -201.5611 310616.6145 -4.9154 -3.9735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43820000 PRESSURE: 43820500 217.796 126.133 -335.99 126.133 -477.03 -282.275 -335.99 -282.275 213.133 GPRESSURE: 43820500 308.193 79.388 -369.303 37.985 -419.065 -142.234 -217.13 -288.074 85.2953 PRESSAVG: 43820500 15.6116 39.2524 -27.7744 39.2524 -55.374 27.4981 -27.7744 27.4981 -1.1676 GPRESSAVG: 43820500 15.3972 37.8689 -27.2537 40.9093 -54.0353 27.5902 -27.6495 27.6441 -2.26401 TIMING: 43820500 CPU: 24564.8, 0.00839502/step Wall: 24564.8, 0.00839502/step, 14.4103 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43820500 1850.9623 10523.3439 6852.7351 83.3688 -67847.7082 -626.8913 0.0000 0.0000 22038.9219 -27125.2675 311.4431 -49164.1894 -26955.7896 311.1164 -15.3668 -8.5258 311493.2852 -13.6433 -13.6340 PRESSURE: 43821000 169.973 -54.4926 167.346 -54.4926 159.632 138.106 167.346 138.106 -408.681 GPRESSURE: 43821000 181.282 -57.5788 102.119 -112.835 128.324 184.829 349.301 181.89 -343.628 PRESSAVG: 43821000 8.08578 -12.9959 11.9925 -12.9959 7.49088 26.4124 11.9925 26.4124 -19.6896 GPRESSAVG: 43821000 8.31459 -13.2695 9.63647 -11.8618 7.7789 26.005 14.8453 27.0917 -20.5353 TIMING: 43821000 CPU: 24569, 0.00836056/step Wall: 24569, 0.00836056/step, 14.35 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43821000 1885.7305 10556.9777 6852.7236 77.2716 -67827.4632 -628.6471 0.0000 0.0000 22023.6591 -27059.7478 311.2274 -49083.4070 -26887.9725 311.2116 -26.3586 -11.3408 310407.0326 -1.3710 -1.4806 LDB: ============= START OF LOAD BALANCING ============== 24572.1 LDB: ============== END OF LOAD BALANCING =============== 24572.1 LDB: =============== DONE WITH MIGRATION ================ 24572.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24572.4 LDB: Largest compute 2936 load 0.041603 is 14.0% of average load 0.296619 LDB: Average compute 0.010218 is 3.4% of average load 0.296619 LDB: TIME 24572.4 LOAD: AVG 0.296619 MAX 0.326036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24572.4 LOAD: AVG 0.296619 MAX 0.326036 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24572.4 LOAD: AVG 0.296619 MAX 0.312859 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24572.4 LDB: =============== DONE WITH MIGRATION ================ 24572.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43821500 -292.076 -332.615 -83.6388 -332.615 135.577 336.063 -83.6388 336.063 371.141 GPRESSURE: 43821500 -297.571 -221.761 -111.046 -137.594 307.036 211.713 149.05 360.666 309.704 PRESSAVG: 43821500 82.2494 9.41278 74.4209 9.41278 -87.9154 96.7985 74.4209 96.7985 24.8258 GPRESSAVG: 43821500 79.7945 8.28751 75.9503 9.1742 -84.3709 97.5413 73.8309 94.5855 24.7807 TIMING: 43821500 CPU: 24573.2, 0.00840734/step Wall: 24573.2, 0.00840734/step, 14.4291 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43821500 1868.2713 10382.7805 6808.9675 87.6259 -67644.5485 -542.5382 0.0000 0.0000 21902.7648 -27136.6766 309.5190 -49039.4414 -26967.2628 310.9323 71.5471 106.3896 311266.3485 6.3866 6.7348 PRESSURE: 43822000 323.268 395.73 136.467 395.73 273.326 -17.6809 136.467 -17.6809 12.8949 GPRESSURE: 43822000 212.255 442.027 8.91672 222.805 321.611 69.7222 33.2962 183.848 111.631 PRESSAVG: 43822000 18.8523 72.8353 9.78552 72.8353 -7.83162 -30.0477 9.78552 -30.0477 -18.8938 GPRESSAVG: 43822000 16.7137 76.5335 8.00762 71.8205 -9.1264 -31.2494 9.70721 -30.2953 -16.6264 TIMING: 43822000 CPU: 24577.4, 0.00837551/step Wall: 24577.4, 0.00837551/step, 14.3733 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43822000 1840.4437 10299.8615 6839.7569 80.7754 -67816.1570 -555.7198 0.0000 0.0000 22154.6812 -27156.3580 313.0790 -49311.0392 -26981.5847 310.1375 203.1630 215.1658 310970.9863 -2.6244 -3.0130 PRESSURE: 43822500 374.796 -44.1482 -99.6502 -44.1482 181.581 -241.836 -99.6502 -241.836 -391.616 GPRESSURE: 43822500 367.366 46.8316 -233.495 127.497 178.825 -140.72 -23.6064 16.4717 -373.2 PRESSAVG: 43822500 2.56867 14.5772 -15.5345 14.5772 -27.2655 12.9219 -15.5345 12.9219 18.2728 GPRESSAVG: 43822500 1.39649 15.1987 -13.5518 15.1907 -26.8112 13.0113 -15.7998 14.6528 16.53 TIMING: 43822500 CPU: 24581.6, 0.008313/step Wall: 24581.6, 0.008313/step, 14.2649 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43822500 1857.5332 10542.7362 6840.1271 90.7346 -67643.4428 -554.4431 0.0000 0.0000 21775.6076 -27091.1471 307.7221 -48866.7547 -26928.5322 310.3360 54.9205 57.6635 312145.0689 -2.1414 -2.9616 LDB: ============= START OF LOAD BALANCING ============== 24585.5 LDB: ============== END OF LOAD BALANCING =============== 24585.5 LDB: =============== DONE WITH MIGRATION ================ 24585.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24585.8 LDB: Largest compute 130 load 0.039504 is 13.4% of average load 0.294958 LDB: Average compute 0.010118 is 3.4% of average load 0.294958 LDB: TIME 24585.8 LOAD: AVG 0.294958 MAX 0.321931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24585.8 LOAD: AVG 0.294958 MAX 0.321931 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24585.8 LOAD: AVG 0.294958 MAX 0.31113 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24585.8 LDB: =============== DONE WITH MIGRATION ================ 24585.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43823000 -68.3043 21.2052 -253.864 21.2052 -87.0226 61.3027 -253.864 61.3027 112.443 GPRESSURE: 43823000 -58.5672 110.23 -192.157 21.003 -174.336 -111.721 -45.8919 31.6269 232.792 PRESSAVG: 43823000 24.8149 53.9169 68.4639 53.9169 -31.9281 -2.54644 68.4639 -2.54644 12.6051 GPRESSAVG: 43823000 25.9829 52.8305 67.4952 52.0994 -33.3115 -2.82545 68.0751 -3.2553 12.2376 TIMING: 43823000 CPU: 24585.7, 0.00834436/step Wall: 24585.7, 0.00834436/step, 14.3175 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43823000 1869.7597 10328.6345 6838.9512 78.8025 -67875.1199 -458.0878 0.0000 0.0000 22051.6089 -27165.4509 311.6224 -49217.0598 -26999.2590 310.9887 -14.2945 -0.0371 311345.5423 1.8307 1.6363 PRESSURE: 43823500 254.796 -265.864 391.35 -265.864 108.639 192.21 391.35 192.21 -147.177 GPRESSURE: 43823500 433.608 -212.121 293.326 -379.764 83.6165 223.069 422.581 90.8101 -238.312 PRESSAVG: 43823500 69.4032 9.09512 43.4134 9.09512 -32.6878 14.7961 43.4134 14.7961 -12.7251 GPRESSAVG: 43823500 68.8856 10.2634 45.3986 7.44818 -31.8639 16.8069 43.5048 15.031 -12.9244 TIMING: 43823500 CPU: 24589.9, 0.00829425/step Wall: 24589.9, 0.00829425/step, 14.2304 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43823500 1938.2996 10426.4139 6858.6811 74.4974 -67557.7472 -531.8548 0.0000 0.0000 21741.2968 -27050.4133 307.2372 -48791.7101 -26892.2640 310.3079 72.0861 92.9707 311896.6217 7.9968 8.0324 PRESSURE: 43824000 -2.08595 -12.6685 429.803 -12.6685 170.739 230.387 429.803 230.387 625.136 GPRESSURE: 43824000 126.842 96.9792 430.946 -144.137 163.03 359.824 315.501 139.811 545.465 PRESSAVG: 43824000 -9.84934 9.86786 36.4369 9.86786 58.4913 40.816 36.4369 40.816 -24.3699 GPRESSAVG: 43824000 -9.6677 11.4227 35.5374 8.77592 58.0363 39.5152 35.9624 40.8792 -24.9161 TIMING: 43824000 CPU: 24594, 0.00828324/step Wall: 24594, 0.00828324/step, 14.2104 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43824000 1842.0674 10360.9930 6874.3439 93.0417 -67701.5271 -600.9238 0.0000 0.0000 22020.7140 -27111.2909 311.1858 -49132.0050 -26929.5065 310.7472 264.5963 278.4458 311205.3927 8.0907 7.8175 LDB: ============= START OF LOAD BALANCING ============== 24598.8 LDB: ============== END OF LOAD BALANCING =============== 24598.8 LDB: =============== DONE WITH MIGRATION ================ 24598.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24599.1 LDB: Largest compute 1602 load 0.038045 is 12.8% of average load 0.296730 LDB: Average compute 0.010236 is 3.4% of average load 0.296730 LDB: TIME 24599.1 LOAD: AVG 0.29673 MAX 0.324798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24599.1 LOAD: AVG 0.29673 MAX 0.324798 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24599.1 LOAD: AVG 0.29673 MAX 0.312473 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24599.1 LDB: =============== DONE WITH MIGRATION ================ 24599.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43824500 43.9572 118.196 -436.701 118.196 338.094 11.0363 -436.701 11.0363 210.606 GPRESSURE: 43824500 -124.037 105.608 -156.672 5.53042 407.334 -95.9026 -452.556 60.7002 396.24 PRESSAVG: 43824500 -26.1587 15.3379 -16.9974 15.3379 11.6311 -65.5809 -16.9974 -65.5809 21.2071 GPRESSAVG: 43824500 -28.3741 15.6363 -16.7553 14.5713 10.6303 -65.9669 -18.0586 -63.6489 22.3554 TIMING: 43824500 CPU: 24598.2, 0.00833882/step Wall: 24598.2, 0.00833882/step, 14.3046 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43824500 1885.2847 10399.3854 6881.9804 75.2784 -67812.9273 -572.2801 0.0000 0.0000 21916.4907 -27226.7876 309.7130 -49143.2784 -27063.2691 310.1673 197.5524 226.5123 310638.5261 2.2265 1.5372 WRITING COORDINATES TO DCD FILE AT STEP 43825000 WRITING COORDINATES TO RESTART FILE AT STEP 43825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43825000 59.863 559.56 -235.804 559.56 339.159 -330.545 -235.804 -330.545 -305.936 GPRESSURE: 43825000 -2.86114 707.078 -309.194 625.603 417.983 -189.521 -351.65 -220.33 -303.904 PRESSAVG: 43825000 -17.4799 56.675 -35.5925 56.675 -0.929302 -21.771 -35.5925 -21.771 -0.196783 GPRESSAVG: 43825000 -15.3674 57.6157 -36.2242 58.3334 -4.35422 -21.6294 -36.9338 -23.3466 0.624896 TIMING: 43825000 CPU: 24602.4, 0.0083536/step Wall: 24602.4, 0.0083536/step, 14.3288 hours remaining, 3845.269531 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: 43825000 1908.0482 10399.4142 6916.7717 89.7846 -67782.4581 -654.9370 0.0000 0.0000 21700.4526 -27422.9237 306.6601 -49123.3763 -27262.2443 309.6524 31.0288 37.0728 309662.0474 -6.2020 -6.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43825000 PRESSURE: 43825500 242.388 214.788 174.492 214.788 80.5561 -119.98 174.492 -119.98 444.874 GPRESSURE: 43825500 327.565 486.057 225.272 218.112 71.5289 -80.9241 227.069 38.7494 445.746 PRESSAVG: 43825500 -76.8478 93.846 -28.6926 93.846 56.2603 -25.0949 -28.6926 -25.0949 21.7943 GPRESSAVG: 43825500 -78.1538 93.3447 -28.2027 94.0535 57.7577 -23.2626 -27.8607 -26.084 22.5169 TIMING: 43825500 CPU: 24606.6, 0.00835531/step Wall: 24606.6, 0.00835531/step, 14.3305 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43825500 1864.3817 10416.4929 6868.2961 80.5300 -67963.3224 -571.3284 0.0000 0.0000 21949.7229 -27355.2271 310.1826 -49304.9500 -27181.0340 310.3679 255.9394 281.6132 309960.7995 0.4023 0.7069 LDB: ============= START OF LOAD BALANCING ============== 24612.1 LDB: ============== END OF LOAD BALANCING =============== 24612.1 LDB: =============== DONE WITH MIGRATION ================ 24612.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24612.5 LDB: Largest compute 754 load 0.040726 is 13.7% of average load 0.297269 LDB: Average compute 0.010254 is 3.4% of average load 0.297269 LDB: TIME 24612.5 LOAD: AVG 0.297269 MAX 0.325603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24612.5 LOAD: AVG 0.297269 MAX 0.325603 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24612.5 LOAD: AVG 0.297269 MAX 0.313421 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24612.5 LDB: =============== DONE WITH MIGRATION ================ 24612.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43826000 -488.174 212.764 170.046 212.764 237.484 275.137 170.046 275.137 71.2811 GPRESSURE: 43826000 -430.827 253.489 93.0211 273.13 273.803 412.096 108.51 200.255 25.0685 PRESSAVG: 43826000 -18.8542 22.0568 -19.1991 22.0568 86.7432 2.98081 -19.1991 2.98081 16.6089 GPRESSAVG: 43826000 -19.9706 23.9057 -20.0844 21.5397 87.2744 2.48523 -19.7885 2.93417 16.0043 TIMING: 43826000 CPU: 24610.8, 0.00838348/step Wall: 24610.8, 0.00838348/step, 14.3777 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43826000 1912.9825 10416.9644 6877.9366 85.4272 -68090.2062 -536.1998 0.0000 0.0000 21938.8147 -27394.2806 310.0285 -49333.0953 -27217.7274 310.2579 -59.8029 -43.9852 309111.6102 28.1659 27.7694 PRESSURE: 43826500 822.732 -73.4712 -94.9432 -73.4712 257.026 -482.476 -94.9432 -482.476 142.664 GPRESSURE: 43826500 699.877 -23.3747 -89.2233 -49.6622 463.206 -626.32 -258.07 -236.867 111.757 PRESSAVG: 43826500 -65.5857 -26.461 -50.5039 -26.461 2.31782 -36.6104 -50.5039 -36.6104 43.8815 GPRESSAVG: 43826500 -64.8811 -24.4605 -50.074 -25.4369 1.68372 -36.0665 -49.7811 -36.2843 45.1964 TIMING: 43826500 CPU: 24615, 0.00843308/step Wall: 24615, 0.00843308/step, 14.4616 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43826500 1832.7801 10317.2267 6876.5947 87.5590 -67758.0736 -587.1785 0.0000 0.0000 22087.1073 -27143.9844 312.1241 -49231.0916 -26964.6598 310.5315 407.4741 424.9466 310171.8636 -6.4621 -6.0003 PRESSURE: 43827000 -33.4496 61.0323 37.0827 61.0323 323.879 -101.988 37.0827 -101.988 -297.928 GPRESSURE: 43827000 43.8247 -1.46034 10.7115 201.993 310.099 -160.752 -5.15083 120.04 -335.828 PRESSAVG: 43827000 -0.793076 89.5134 -39.6101 89.5134 7.18404 8.75781 -39.6101 8.75781 9.32653 GPRESSAVG: 43827000 -0.582452 87.683 -39.8852 91.1415 6.40552 7.85796 -39.6584 9.38339 7.7538 TIMING: 43827000 CPU: 24619.2, 0.00840005/step Wall: 24619.2, 0.00840005/step, 14.4038 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43827000 1893.3423 10395.2286 6817.2174 79.1598 -67561.2390 -765.6655 0.0000 0.0000 21825.4290 -27316.5275 308.4262 -49141.9565 -27139.4754 310.4322 -2.4998 6.0318 311129.0336 5.2392 4.5256 PRESSURE: 43827500 288.343 13.9228 -20.3368 13.9228 38.7875 40.8283 -20.3368 40.8283 62.6903 GPRESSURE: 43827500 306.011 -93.3835 -229.594 -4.02371 20.7175 -42.5605 90.2153 102.125 103.46 PRESSAVG: 43827500 20.529 -31.951 -15.746 -31.951 -6.87671 -29.6096 -15.746 -29.6096 12.1033 GPRESSAVG: 43827500 20.554 -31.8097 -13.3607 -32.4515 -8.10352 -28.4489 -16.4616 -33.1516 13.3085 TIMING: 43827500 CPU: 24623.4, 0.00840297/step Wall: 24623.4, 0.00840297/step, 14.4076 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43827500 1867.4932 10265.9631 6892.2737 94.2147 -67536.0313 -738.3339 0.0000 0.0000 21969.6774 -27184.7431 310.4646 -49154.4205 -27021.0250 309.9176 129.9401 143.3963 310573.7706 8.5852 8.5863 LDB: ============= START OF LOAD BALANCING ============== 24625.6 LDB: ============== END OF LOAD BALANCING =============== 24625.6 LDB: =============== DONE WITH MIGRATION ================ 24625.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24625.9 LDB: Largest compute 754 load 0.039200 is 13.2% of average load 0.296624 LDB: Average compute 0.010214 is 3.4% of average load 0.296624 LDB: TIME 24625.9 LOAD: AVG 0.296624 MAX 0.321976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24625.9 LOAD: AVG 0.296624 MAX 0.321976 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24625.9 LOAD: AVG 0.296624 MAX 0.312796 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24626 LDB: =============== DONE WITH MIGRATION ================ 24626 Info: useSync: 1 useProxySync: 0 PRESSURE: 43828000 -262.116 309.438 275.552 309.438 162.038 -5.2443 275.552 -5.2443 -446.627 GPRESSURE: 43828000 -264.757 275.312 242.852 356.08 174.72 -90.3559 361.09 -17.0205 -357.337 PRESSAVG: 43828000 5.27424 52.1265 -39.0179 52.1265 13.6475 40.2956 -39.0179 40.2956 3.4606 GPRESSAVG: 43828000 5.5179 51.3772 -40.1305 53.4988 12.9674 40.2318 -38.6614 39.2851 4.26968 TIMING: 43828000 CPU: 24627.6, 0.00841491/step Wall: 24627.6, 0.00841491/step, 14.4269 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43828000 1871.9909 10312.4022 6952.3771 80.9999 -67653.3594 -864.2738 0.0000 0.0000 22051.7491 -27248.1140 311.6244 -49299.8631 -27083.2526 309.9691 -182.2350 -149.1247 310436.9665 7.4608 7.5850 PRESSURE: 43828500 219.621 187.924 16.4634 187.924 551.823 17.5025 16.4634 17.5025 118.465 GPRESSURE: 43828500 290.27 317.069 4.27209 92.9366 456.944 -213.909 7.36089 -62.2834 260.044 PRESSAVG: 43828500 35.3524 -37.4813 -23.515 -37.4813 34.0506 -7.03339 -23.515 -7.03339 -1.77753 GPRESSAVG: 43828500 36.3332 -37.9883 -26.1447 -38.0708 34.5369 -5.8483 -23.8825 -8.81611 -0.633084 TIMING: 43828500 CPU: 24631.8, 0.00837909/step Wall: 24631.8, 0.00837909/step, 14.3643 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43828500 1836.7521 10284.0549 6876.5935 82.1457 -67403.9278 -626.1974 0.0000 0.0000 22045.4541 -26905.1248 311.5354 -48950.5790 -26735.2641 310.8783 296.6364 335.7529 311790.8943 22.5418 23.4123 PRESSURE: 43829000 -208.105 103.921 96.7948 103.921 318.611 -26.2708 96.7948 -26.2708 -428.94 GPRESSURE: 43829000 -21.4231 246.803 83.1361 24.8885 262.401 211.504 34.9416 -288.825 -468.318 PRESSAVG: 43829000 43.0159 46.2279 5.69868 46.2279 -63.8323 0.41365 5.69868 0.41365 -19.1545 GPRESSAVG: 43829000 43.1044 47.5132 8.67899 44.4698 -64.6731 -0.418665 3.5286 -0.670362 -19.4337 TIMING: 43829000 CPU: 24635.9, 0.00836605/step Wall: 24635.9, 0.00836605/step, 14.3408 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43829000 1937.2493 10300.1663 6841.9129 82.9163 -67834.7044 -526.6971 0.0000 0.0000 22002.9999 -27196.1569 310.9355 -49199.1567 -27028.2968 311.4669 -106.1447 -75.7799 311156.5703 -13.3236 -13.6675 LDB: ============= START OF LOAD BALANCING ============== 24639 LDB: ============== END OF LOAD BALANCING =============== 24639 LDB: =============== DONE WITH MIGRATION ================ 24639 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24639.4 LDB: Largest compute 754 load 0.039723 is 13.4% of average load 0.296354 LDB: Average compute 0.010228 is 3.5% of average load 0.296354 LDB: TIME 24639.4 LOAD: AVG 0.296354 MAX 0.319846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24639.4 LOAD: AVG 0.296354 MAX 0.319846 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24639.4 LOAD: AVG 0.296354 MAX 0.312238 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24639.4 LDB: =============== DONE WITH MIGRATION ================ 24639.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43829500 -368.894 29.6447 -235.778 29.6447 197.265 -359.116 -235.778 -359.116 -363.423 GPRESSURE: 43829500 -341.59 -27.5179 -45.3082 92.0432 284.24 -453.96 -232.17 -103.699 -379.992 PRESSAVG: 43829500 1.47529 57.7457 -9.45636 57.7457 -12.7908 19.6456 -9.45636 19.6456 -25.4095 GPRESSAVG: 43829500 2.59305 56.2684 -9.99531 59.0564 -11.9124 19.5037 -9.74608 21.2472 -24.4512 TIMING: 43829500 CPU: 24640.1, 0.00838748/step Wall: 24640.1, 0.00838748/step, 14.3764 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43829500 1914.9531 10269.4430 6830.4052 73.8395 -67583.2587 -767.8546 0.0000 0.0000 21817.5865 -27444.8861 308.3153 -49262.4726 -27281.3541 309.2715 -178.3510 -145.7809 311392.3867 -12.2417 -11.2569 WRITING COORDINATES TO DCD FILE AT STEP 43830000 WRITING COORDINATES TO RESTART FILE AT STEP 43830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43830000 -239.418 42.6778 539.258 42.6778 -329.536 -573.904 539.258 -573.904 -380.034 GPRESSURE: 43830000 -237.011 69.0968 549.41 161.239 -179.913 -725.781 370.843 -391.835 -432.032 PRESSAVG: 43830000 -1.47844 6.24227 16.2661 6.24227 -29.896 -8.29854 16.2661 -8.29854 15.7475 GPRESSAVG: 43830000 -0.064069 5.57128 15.5102 4.2837 -30.7266 -10.0359 16.3997 -9.11481 15.0802 TIMING: 43830000 CPU: 24644.3, 0.00837225/step Wall: 24644.3, 0.00837225/step, 14.3491 hours remaining, 3845.269531 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: 43830000 1849.3627 10315.3229 6843.1760 80.0761 -67841.8403 -544.9566 0.0000 0.0000 21769.2310 -27529.6282 307.6320 -49298.8592 -27353.9516 309.7034 -316.3295 -282.9852 311106.7174 -5.2090 -5.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43830000 PRESSURE: 43830500 646.407 79.8264 282.916 79.8264 333.995 425.139 282.916 425.139 167.15 GPRESSURE: 43830500 608.272 -35.2393 385.905 -79.3882 360.114 480.785 357.068 513.824 209.479 PRESSAVG: 43830500 -17.5292 45.8179 26.8274 45.8179 -2.83685 -0.408137 26.8274 -0.408137 -15.1188 GPRESSAVG: 43830500 -18.8884 44.1564 27.1116 46.132 -1.70829 0.83694 25.7653 -0.800861 -13.6166 TIMING: 43830500 CPU: 24648.5, 0.00834338/step Wall: 24648.5, 0.00834338/step, 14.2985 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43830500 1848.0935 10191.1230 6899.3531 88.5999 -67991.6874 -585.5586 0.0000 0.0000 21773.3174 -27776.7591 307.6897 -49550.0765 -27600.8174 308.1829 382.5173 392.6217 310496.8293 -11.8283 -11.4044 LDB: ============= START OF LOAD BALANCING ============== 24652.4 LDB: ============== END OF LOAD BALANCING =============== 24652.4 LDB: =============== DONE WITH MIGRATION ================ 24652.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24652.8 LDB: Largest compute 754 load 0.039062 is 13.2% of average load 0.295823 LDB: Average compute 0.010209 is 3.5% of average load 0.295823 LDB: TIME 24652.8 LOAD: AVG 0.295823 MAX 0.319926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24652.8 LOAD: AVG 0.295823 MAX 0.319926 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24652.8 LOAD: AVG 0.295823 MAX 0.312034 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24652.8 LDB: =============== DONE WITH MIGRATION ================ 24652.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43831000 589.003 -161.337 8.15384 -161.337 807.447 45.3419 8.15384 45.3419 -266.663 GPRESSURE: 43831000 516.85 -192.487 -68.1229 -78.5974 846.63 17.5094 2.03248 103.585 -205.396 PRESSAVG: 43831000 84.1724 15.378 -5.89268 15.378 -128.394 -73.3461 -5.89268 -73.3461 -8.28043 GPRESSAVG: 43831000 82.2851 17.4169 -5.49484 15.6138 -125.719 -74.1008 -6.21439 -72.6752 -7.17872 TIMING: 43831000 CPU: 24652.7, 0.00839846/step Wall: 24652.7, 0.00839846/step, 14.3917 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43831000 1788.0985 10273.8529 6892.6378 78.9774 -68276.8808 -398.3910 0.0000 0.0000 21750.8139 -27890.8912 307.3717 -49641.7051 -27722.1267 307.1563 376.5955 386.0277 311235.4288 -17.5006 -16.8707 PRESSURE: 43831500 -72.6125 39.0981 -240.492 39.0981 -315.133 42.1257 -240.492 42.1257 -764.875 GPRESSURE: 43831500 -172.895 29.8608 -210.977 -117.485 -215.504 113.325 -163.097 30.7113 -717.907 PRESSAVG: 43831500 76.8363 40.9734 4.66614 40.9734 -37.0763 14.9748 4.66614 14.9748 -5.38415 GPRESSAVG: 43831500 76.3718 41.4481 4.39564 40.7987 -36.5558 16.5565 2.88119 14.2472 -5.87536 TIMING: 43831500 CPU: 24656.9, 0.00838881/step Wall: 24656.9, 0.00838881/step, 14.374 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43831500 1909.8314 10287.0939 6874.6406 84.6516 -68014.3463 -636.7971 0.0000 0.0000 21903.3447 -27591.5812 309.5272 -49494.9259 -27419.2353 308.2873 -384.2070 -368.7686 310477.8388 11.4586 11.3136 PRESSURE: 43832000 -263.66 72.8375 133.082 72.8375 -158.54 208.588 133.082 208.588 -8.32348 GPRESSURE: 43832000 -131.576 101.875 143.752 59.198 -157.924 170.898 -139.257 146.813 -45.7508 PRESSAVG: 43832000 25.1721 39.1801 -34.0386 39.1801 -44.3955 4.52353 -34.0386 4.52353 10.806 GPRESSAVG: 43832000 25.209 39.6058 -34.5511 37.9315 -44.8951 6.31888 -35.8322 3.68612 12.4414 TIMING: 43832000 CPU: 24661.1, 0.00837735/step Wall: 24661.1, 0.00837735/step, 14.3532 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43832000 1932.4304 10321.5804 6831.7291 75.3130 -67879.4192 -633.9333 0.0000 0.0000 22017.8642 -27334.4354 311.1456 -49352.2996 -27157.7190 308.4739 -143.5081 -111.7502 310980.5550 -2.8058 -2.4149 LDB: ============= START OF LOAD BALANCING ============== 24665.8 LDB: ============== END OF LOAD BALANCING =============== 24665.8 LDB: =============== DONE WITH MIGRATION ================ 24665.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24666.2 LDB: Largest compute 754 load 0.038833 is 13.1% of average load 0.295692 LDB: Average compute 0.010182 is 3.4% of average load 0.295692 LDB: TIME 24666.2 LOAD: AVG 0.295692 MAX 0.325235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24666.2 LOAD: AVG 0.295692 MAX 0.325235 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24666.2 LOAD: AVG 0.295692 MAX 0.31061 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24666.2 LDB: =============== DONE WITH MIGRATION ================ 24666.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43832500 -7.67206 102.775 -1.11559 102.775 -30.3167 178.908 -1.11559 178.908 -264.65 GPRESSURE: 43832500 -75.9996 -16.3252 129.597 227.476 55.1589 216.141 53.6894 294.109 -261.522 PRESSAVG: 43832500 36.7179 51.1444 -42.4511 51.1444 -40.8904 -23.3557 -42.4511 -23.3557 -2.11119 GPRESSAVG: 43832500 36.6626 50.746 -40.8595 52.4023 -42.2088 -24.1456 -40.4158 -22.4091 -2.3774 TIMING: 43832500 CPU: 24665.3, 0.00841433/step Wall: 24665.3, 0.00841433/step, 14.4154 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43832500 1894.8877 10340.7488 6894.0297 80.2101 -67608.6314 -710.9797 0.0000 0.0000 22071.6193 -27038.1155 311.9052 -49109.7348 -26867.7892 310.9244 -100.8797 -94.1209 311258.2010 -2.0946 -2.6412 PRESSURE: 43833000 -350.385 -97.9569 -45.9058 -97.9569 20.9893 40.6539 -45.9058 40.6539 -332.581 GPRESSURE: 43833000 -281.043 -227.779 36.8438 46.4739 -38.4059 -66.1507 -33.1509 283.336 -267.358 PRESSAVG: 43833000 3.85412 41.9456 2.15007 41.9456 68.5637 28.6882 2.15007 28.6882 5.40113 GPRESSAVG: 43833000 3.31212 41.5941 1.82281 42.3802 66.9419 27.6081 1.84888 30.6167 6.44757 TIMING: 43833000 CPU: 24669.5, 0.0084271/step Wall: 24669.5, 0.0084271/step, 14.4361 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43833000 1845.5779 10388.7578 6868.4536 76.8195 -67906.2933 -519.1336 0.0000 0.0000 21847.0511 -27398.7670 308.7317 -49245.8181 -27228.5829 309.9302 -220.6588 -195.6023 310826.7493 25.9397 25.5672 PRESSURE: 43833500 -411.385 -166.518 -410.828 -166.518 24.9984 58.3292 -410.828 58.3292 132.477 GPRESSURE: 43833500 -407.849 -241.288 -292.16 -85.43 18.5101 84.1407 -388.233 -134.081 153.404 PRESSAVG: 43833500 2.36305 9.27462 -42.9371 9.27462 30.887 -50.8822 -42.9371 -50.8822 -0.0551566 GPRESSAVG: 43833500 2.36173 8.35661 -43.5684 10.969 30.6767 -48.9588 -43.304 -52.0424 -1.0775 TIMING: 43833500 CPU: 24673.7, 0.00839882/step Wall: 24673.7, 0.00839882/step, 14.3865 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43833500 1852.7365 10349.3693 6869.6945 73.9472 -67582.7074 -750.0103 0.0000 0.0000 22029.7677 -27157.2025 311.3138 -49186.9702 -26979.3197 310.0686 -84.6365 -78.6451 311604.1051 11.0650 10.6536 LDB: ============= START OF LOAD BALANCING ============== 24679.3 LDB: ============== END OF LOAD BALANCING =============== 24679.3 LDB: =============== DONE WITH MIGRATION ================ 24679.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24679.7 LDB: Largest compute 952 load 0.039055 is 13.2% of average load 0.296552 LDB: Average compute 0.010227 is 3.4% of average load 0.296552 LDB: TIME 24679.7 LOAD: AVG 0.296552 MAX 0.328781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24679.7 LOAD: AVG 0.296552 MAX 0.328781 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24679.7 LOAD: AVG 0.296552 MAX 0.312651 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24679.7 LDB: =============== DONE WITH MIGRATION ================ 24679.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43834000 20.707 -244.378 560.464 -244.378 -21.2005 -332.033 560.464 -332.033 -277.93 GPRESSURE: 43834000 -74.0535 40.3163 472.117 -353.847 -40.8051 -365.741 426.527 -278.161 -83.0034 PRESSAVG: 43834000 -66.3735 24.4592 81.0104 24.4592 35.4768 -11.845 81.0104 -11.845 -5.52226 GPRESSAVG: 43834000 -66.2432 24.1545 81.708 21.7238 33.7346 -10.6821 80.3914 -11.784 -4.74891 TIMING: 43834000 CPU: 24678, 0.00851871/step Wall: 24678, 0.00851871/step, 14.5907 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43834000 1816.7570 10384.9014 6831.6230 76.3666 -67795.4919 -589.5576 0.0000 0.0000 22091.1868 -27184.2146 312.1817 -49275.4014 -27018.1439 310.2644 -92.8080 -65.9540 310387.5985 -12.1397 -12.4192 PRESSURE: 43834500 -622.84 -60.3535 12.8987 -60.3535 -137.427 -96.5959 12.8987 -96.5959 -334.156 GPRESSURE: 43834500 -688.019 215.002 -101.477 -68.7533 -1.36386 -219.113 26.0578 -293.209 -358.361 PRESSAVG: 43834500 -28.2912 5.11875 28.3031 5.11875 44.9203 11.4815 28.3031 11.4815 -2.57593 GPRESSAVG: 43834500 -25.9063 2.78201 29.7692 4.05336 45.7704 10.7765 28.3024 11.0518 -2.54789 TIMING: 43834500 CPU: 24682.1, 0.00834909/step Wall: 24682.1, 0.00834909/step, 14.299 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43834500 1885.5490 10503.2304 6831.5896 91.3669 -67331.3817 -925.0955 0.0000 0.0000 22023.3582 -26921.3830 311.2232 -48944.7412 -26755.8355 311.4156 -364.8076 -349.2479 312429.2449 4.6844 5.7721 WRITING COORDINATES TO DCD FILE AT STEP 43835000 WRITING COORDINATES TO RESTART FILE AT STEP 43835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43835000 -461.209 209.616 339.141 209.616 -947.604 317.387 339.141 317.387 64.7379 GPRESSURE: 43835000 -353.769 205.156 258.865 115.873 -978.418 331.851 476.493 395.54 60.2208 PRESSAVG: 43835000 22.1368 -5.11047 16.7343 -5.11047 40.0169 12.2901 16.7343 12.2901 0.053043 GPRESSAVG: 43835000 20.337 -6.32882 16.9658 -5.5629 41.2626 10.7232 15.4594 14.5029 1.63604 TIMING: 43835000 CPU: 24686.4, 0.00862477/step Wall: 24686.4, 0.00862477/step, 14.7699 hours remaining, 3845.269531 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: 43835000 1859.7617 10380.8686 6845.6977 73.2465 -67593.6610 -743.8210 0.0000 0.0000 22162.6077 -27015.2998 313.1910 -49177.9075 -26840.2110 311.7885 -448.0248 -423.9888 311069.8196 20.7356 21.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43835000 PRESSURE: 43835500 -453.732 11.2278 -95.1811 11.2278 53.5652 254.444 -95.1811 254.444 -502.255 GPRESSURE: 43835500 -374.599 90.8059 -70.6513 66.365 -27.1449 91.973 23.6475 164.618 -399.584 PRESSAVG: 43835500 9.62276 23.1467 15.9259 23.1467 -40.1951 38.6715 15.9259 38.6715 12.672 GPRESSAVG: 43835500 11.2253 23.4818 15.8355 23.1449 -43.0681 39.498 15.9445 38.9209 12.0106 TIMING: 43835500 CPU: 24690.7, 0.0084259/step Wall: 24690.7, 0.0084259/step, 14.4282 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43835500 1935.3935 10346.8906 6822.2068 92.3912 -68027.9776 -567.7774 0.0000 0.0000 21826.9563 -27571.9166 308.4477 -49398.8729 -27408.6935 310.3963 -300.8071 -267.1094 310154.3209 -5.9668 -6.6107 LDB: ============= START OF LOAD BALANCING ============== 24692.9 LDB: ============== END OF LOAD BALANCING =============== 24692.9 LDB: =============== DONE WITH MIGRATION ================ 24692.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24693.2 LDB: Largest compute 754 load 0.038110 is 12.9% of average load 0.296061 LDB: Average compute 0.010195 is 3.4% of average load 0.296061 LDB: TIME 24693.2 LOAD: AVG 0.296061 MAX 0.320163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24693.2 LOAD: AVG 0.296061 MAX 0.320163 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24693.2 LOAD: AVG 0.296061 MAX 0.311738 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24693.2 LDB: =============== DONE WITH MIGRATION ================ 24693.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43836000 157.207 -281.532 -5.81417 -281.532 12.4792 -54.8619 -5.81417 -54.8619 626.12 GPRESSURE: 43836000 166.687 -181.122 -74.6328 -217.103 102.865 20.6956 -23.1423 -96.3608 579.364 PRESSAVG: 43836000 3.26141 3.03925 19.3874 3.03925 -50.0358 46.6939 19.3874 46.6939 -1.56003 GPRESSAVG: 43836000 2.22818 3.88765 20.3262 3.48119 -49.7603 45.8649 15.2998 46.7719 -1.1321 TIMING: 43836000 CPU: 24694.8, 0.00835695/step Wall: 24694.8, 0.00835695/step, 14.309 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43836000 1841.7856 10446.0499 6794.4430 90.3479 -67499.7402 -798.2329 0.0000 0.0000 21845.5780 -27279.7687 308.7109 -49125.3466 -27112.1624 309.2624 265.2688 282.9720 310487.6029 -16.1115 -16.2214 PRESSURE: 43836500 -15.9923 337.471 66.5569 337.471 -22.0094 795.601 66.5569 795.601 -68.5931 GPRESSURE: 43836500 77.5658 172.113 302.611 111.298 -70.1162 784.568 -155.758 457.488 -9.23031 PRESSAVG: 43836500 19.0915 13.0424 36.2415 13.0424 46.0862 28.5789 36.2415 28.5789 -12.9258 GPRESSAVG: 43836500 20.5061 9.94589 34.9981 14.2519 46.6891 30.5741 38.1308 27.8802 -12.5923 TIMING: 43836500 CPU: 24699, 0.00828059/step Wall: 24699, 0.00828058/step, 14.177 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43836500 1865.2410 10366.0663 6796.1871 86.5074 -67702.1930 -761.8397 0.0000 0.0000 21997.0980 -27352.9329 310.8521 -49350.0308 -27182.2258 309.3960 -35.5316 -0.5936 310211.8570 17.4173 18.2009 PRESSURE: 43837000 -125.007 -25.1992 -186.887 -25.1992 -676.019 27.1125 -186.887 27.1125 -467.844 GPRESSURE: 43837000 -158.376 262.019 -223.446 156.679 -653.412 -64.1889 -145.348 11.7704 -391.351 PRESSAVG: 43837000 5.18186 35.6418 23.6832 35.6418 -54.1107 -74.2102 23.6832 -74.2102 21.2927 GPRESSAVG: 43837000 5.44585 36.6134 24.6433 33.7626 -52.6819 -74.6501 23.5885 -73.0888 21.7923 TIMING: 43837000 CPU: 24703.1, 0.00832273/step Wall: 24703.1, 0.00832273/step, 14.2481 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43837000 1857.2235 10404.3219 6761.2287 83.7861 -67801.2162 -800.6790 0.0000 0.0000 21918.7223 -27576.6127 309.7445 -49495.3350 -27404.0023 310.4849 -422.9565 -401.0462 311832.9690 -9.2120 -8.4812 LDB: ============= START OF LOAD BALANCING ============== 24706.2 LDB: ============== END OF LOAD BALANCING =============== 24706.2 LDB: =============== DONE WITH MIGRATION ================ 24706.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24706.5 LDB: Largest compute 137 load 0.038776 is 13.1% of average load 0.296298 LDB: Average compute 0.010183 is 3.4% of average load 0.296298 LDB: TIME 24706.5 LOAD: AVG 0.296298 MAX 0.321849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24706.5 LOAD: AVG 0.296298 MAX 0.321849 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24706.6 LOAD: AVG 0.296298 MAX 0.311903 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24706.6 LDB: =============== DONE WITH MIGRATION ================ 24706.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43837500 -193.393 -39.1277 240.692 -39.1277 -536.238 66.9122 240.692 66.9122 -107.336 GPRESSURE: 43837500 -73.7324 -113.68 260.215 -7.59896 -408.458 259.363 -86.2357 328.827 -349.6 PRESSAVG: 43837500 25.1471 4.92478 -38.1667 4.92478 -17.711 -61.9987 -38.1667 -61.9987 -21.2991 GPRESSAVG: 43837500 24.7204 4.15798 -37.7148 4.51801 -18.2359 -60.2581 -37.2388 -62.6235 -21.297 TIMING: 43837500 CPU: 24707.3, 0.0083851/step Wall: 24707.3, 0.00838509/step, 14.3536 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43837500 1956.1897 10317.7523 6853.8862 77.9246 -67894.3570 -669.6902 0.0000 0.0000 21819.3434 -27538.9510 308.3402 -49358.2943 -27368.8813 308.7114 -278.9892 -277.2636 309184.4189 -4.6210 -4.9375 PRESSURE: 43838000 -390.65 228.38 295.655 228.38 -518.716 -267.13 295.655 -267.13 -560.248 GPRESSURE: 43838000 -433.267 262.353 234.199 154.02 -502.71 -375.275 116.141 -407.681 -527.771 PRESSAVG: 43838000 -20.3068 -9.36665 -17.0632 -9.36665 46.5837 -9.80971 -17.0632 -9.80971 3.00958 GPRESSAVG: 43838000 -21.4648 -9.94648 -17.2293 -7.89818 45.3538 -10.5595 -14.7161 -10.6623 2.32094 TIMING: 43838000 CPU: 24711.5, 0.00834832/step Wall: 24711.5, 0.00834832/step, 14.2895 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43838000 1867.1620 10347.9280 6818.4976 73.2433 -68010.2489 -622.3397 0.0000 0.0000 22000.9912 -27524.7663 310.9071 -49525.7576 -27351.1905 308.9848 -489.8712 -487.9157 309724.6745 9.7622 8.7366 PRESSURE: 43838500 -586.605 29.5128 35.1916 29.5128 -132.828 -408.493 35.1916 -408.493 -323.651 GPRESSURE: 43838500 -454.243 63.0652 23.7369 86.5166 -107.733 -225.574 60.5268 -202.807 -405.242 PRESSAVG: 43838500 -52.6197 1.60358 25.3192 1.60358 90.6065 -40.639 25.3192 -40.639 -12.3474 GPRESSAVG: 43838500 -52.3183 2.33035 26.0125 0.774156 90.9415 -40.4718 26.4645 -43.48 -12.8822 TIMING: 43838500 CPU: 24715.7, 0.00835417/step Wall: 24715.7, 0.00835417/step, 14.2984 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43838500 1877.7557 10411.5993 6836.5968 83.2026 -67958.9803 -592.7584 0.0000 0.0000 21871.5299 -27471.0544 309.0776 -49342.5843 -27300.6120 309.5396 -347.6947 -322.4057 309538.2574 8.5464 8.5804 LDB: ============= START OF LOAD BALANCING ============== 24719.6 LDB: ============== END OF LOAD BALANCING =============== 24719.6 LDB: =============== DONE WITH MIGRATION ================ 24719.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24719.9 LDB: Largest compute 130 load 0.041133 is 13.8% of average load 0.297915 LDB: Average compute 0.010272 is 3.4% of average load 0.297915 LDB: TIME 24719.9 LOAD: AVG 0.297915 MAX 0.32259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24719.9 LOAD: AVG 0.297915 MAX 0.32259 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24719.9 LOAD: AVG 0.297915 MAX 0.314199 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24719.9 LDB: =============== DONE WITH MIGRATION ================ 24719.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43839000 141.924 71.0855 10.2274 71.0855 -185.971 -4.33933 10.2274 -4.33933 29.9392 GPRESSURE: 43839000 167.252 24.3352 -45.4601 -27.8615 -189.667 -18.0242 54.8658 -89.7811 101.906 PRESSAVG: 43839000 -35.3264 29.3397 36.3096 29.3397 -10.0261 0.970366 36.3096 0.970366 -7.45986 GPRESSAVG: 43839000 -35.0621 27.2495 33.9211 28.4675 -9.29039 -0.628524 35.7214 -0.0450358 -6.82156 TIMING: 43839000 CPU: 24719.9, 0.00839267/step Wall: 24719.9, 0.00839267/step, 14.3631 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43839000 1872.4973 10375.9330 6804.9049 80.5083 -67812.1071 -666.2503 0.0000 0.0000 21722.8138 -27621.7003 306.9761 -49344.5141 -27448.5131 308.9882 -4.7023 26.4969 310089.4990 -17.6041 -17.0580 PRESSURE: 43839500 64.2171 -113.961 24.2687 -113.961 285.025 46.5462 24.2687 46.5462 275.988 GPRESSURE: 43839500 -10.2913 -191.87 33.7265 -185.265 343.123 104.781 -49.3861 69.837 321.168 PRESSAVG: 43839500 -30.0852 90.0917 -38.0935 90.0917 41.5016 10.2838 -38.0935 10.2838 18.1119 GPRESSAVG: 43839500 -30.8751 90.9922 -36.351 92.6409 41.2643 11.6633 -36.6854 9.86573 18.9931 TIMING: 43839500 CPU: 24724.1, 0.00833847/step Wall: 24724.1, 0.00833847/step, 14.2692 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43839500 1874.2188 10276.0192 6810.6896 88.7665 -67775.7250 -628.3175 0.0000 0.0000 21946.0435 -27408.3049 310.1306 -49354.3484 -27233.7688 309.0295 208.4098 217.9999 310305.7285 9.8428 9.7941 WRITING COORDINATES TO DCD FILE AT STEP 43840000 WRITING COORDINATES TO RESTART FILE AT STEP 43840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43840000 702.735 -135.397 -170.498 -135.397 -391.278 -31.919 -170.498 -31.919 -752.74 GPRESSURE: 43840000 759.034 -167.528 48.4889 -6.65408 -387.805 -54.2925 -80.9403 -63.2477 -735.634 PRESSAVG: 43840000 41.3926 -3.27849 29.0766 -3.27849 0.000370963 -20.9287 29.0766 -20.9287 25.4901 GPRESSAVG: 43840000 42.158 -3.82209 27.7008 -3.4171 -0.567111 -21.2348 28.7796 -22.4538 27.0984 TIMING: 43840000 CPU: 24728.3, 0.0084043/step Wall: 24728.3, 0.0084043/step, 14.3807 hours remaining, 3845.269531 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: 43840000 1844.9581 10359.9624 6889.3174 85.1693 -67841.9413 -512.0257 0.0000 0.0000 21606.9795 -27567.5804 305.3391 -49174.5599 -27392.5931 308.8976 -147.0941 -121.4686 310241.9613 22.2943 22.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43840000 LDB: ============= START OF LOAD BALANCING ============== 24733 LDB: ============== END OF LOAD BALANCING =============== 24733 LDB: =============== DONE WITH MIGRATION ================ 24733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24733.3 LDB: Largest compute 2940 load 0.039740 is 13.4% of average load 0.297223 LDB: Average compute 0.010208 is 3.4% of average load 0.297223 LDB: TIME 24733.3 LOAD: AVG 0.297223 MAX 0.319704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24733.3 LOAD: AVG 0.297223 MAX 0.319704 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24733.3 LOAD: AVG 0.297223 MAX 0.313464 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24733.3 LDB: =============== DONE WITH MIGRATION ================ 24733.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43840500 372.766 -47.208 -283.795 -47.208 -398.839 -231.677 -283.795 -231.677 13.207 GPRESSURE: 43840500 380.025 191.912 -87.3344 -13.4949 -349.205 -213.142 -175.065 -136 -20.8535 PRESSAVG: 43840500 63.7527 -36.2497 -53.7644 -36.2497 -32.4854 -34.052 -53.7644 -34.052 8.38308 GPRESSAVG: 43840500 62.4577 -36.716 -53.0365 -36.0879 -31.3034 -35.4475 -53.4419 -33.6608 8.78406 TIMING: 43840500 CPU: 24732.4, 0.00834454/step Wall: 24732.4, 0.00834454/step, 14.2773 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43840500 1870.7583 10234.1205 6884.1256 80.8180 -67589.7992 -742.7999 0.0000 0.0000 22037.1876 -27225.5892 311.4186 -49262.7767 -27049.9086 308.8803 -4.2888 3.3220 311728.8587 13.2168 13.3128 PRESSURE: 43841000 -36.1149 323.836 114.239 323.836 -189.493 333.545 114.239 333.545 81.7191 GPRESSURE: 43841000 10.261 446.847 120.985 169.238 -63.1858 245.005 130.038 146.386 -81.495 PRESSAVG: 43841000 25.5366 31.3959 -18.0388 31.3959 -75.2628 -30.5787 -18.0388 -30.5787 -20.3556 GPRESSAVG: 43841000 26.3949 31.1118 -17.9854 30.1699 -75.3996 -31.7508 -15.8749 -29.0534 -20.4695 TIMING: 43841000 CPU: 24736.6, 0.00835791/step Wall: 24736.6, 0.00835791/step, 14.299 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43841000 1861.6591 10373.0959 6834.4498 95.0387 -67648.0986 -842.3403 0.0000 0.0000 21891.1894 -27435.0060 309.3555 -49326.1954 -27261.8030 309.2176 -47.9631 -44.8066 311292.0858 -23.3606 -23.1581 PRESSURE: 43841500 246.239 4.66191 -154.522 4.66191 -253.765 -84.3548 -154.522 -84.3548 -275.722 GPRESSURE: 43841500 262.674 109.57 -105.602 -31.7331 -161.677 -19.1178 -5.23177 -67.4492 -276.096 PRESSAVG: 43841500 13.9208 -16.5102 -5.6288 -16.5102 38.7082 37.3342 -5.6288 37.3342 -2.0813 GPRESSAVG: 43841500 16.4017 -15.4175 -4.58303 -17.5843 42.0961 35.9239 -7.23356 36.0407 -2.47899 TIMING: 43841500 CPU: 24740.8, 0.00837236/step Wall: 24740.8, 0.00837236/step, 14.3225 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43841500 1881.2740 10279.0860 6830.7479 91.0582 -67881.2895 -585.9996 0.0000 0.0000 21697.3086 -27687.8144 306.6156 -49385.1230 -27523.1097 308.4954 -94.4160 -58.3664 310213.2544 16.8492 18.6729 LDB: ============= START OF LOAD BALANCING ============== 24746.4 LDB: ============== END OF LOAD BALANCING =============== 24746.4 LDB: =============== DONE WITH MIGRATION ================ 24746.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24746.8 LDB: Largest compute 754 load 0.039729 is 13.4% of average load 0.297195 LDB: Average compute 0.010230 is 3.4% of average load 0.297195 LDB: TIME 24746.8 LOAD: AVG 0.297195 MAX 0.320416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24746.8 LOAD: AVG 0.297195 MAX 0.320416 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24746.8 LOAD: AVG 0.297195 MAX 0.313421 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24746.8 LDB: =============== DONE WITH MIGRATION ================ 24746.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43842000 358.004 -290.725 -35.0028 -290.725 15.6869 -123.058 -35.0028 -123.058 601.697 GPRESSURE: 43842000 289.502 -313.778 -111.058 -287.205 59.5725 -14.7774 17.7636 -87.7007 691.94 PRESSAVG: 43842000 4.06468 -41.6078 17.051 -41.6078 49.5322 -33.7829 17.051 -33.7829 -6.94316 GPRESSAVG: 43842000 3.0754 -42.4644 18.5829 -42.0168 48.0436 -32.5993 17.7782 -35.2518 -6.9569 TIMING: 43842000 CPU: 24745, 0.00848453/step Wall: 24745, 0.00848453/step, 14.5133 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43842000 1855.9091 10329.4403 6816.6202 100.1895 -68138.0728 -337.1688 0.0000 0.0000 21707.4037 -27665.6788 306.7583 -49373.0825 -27493.7832 306.8325 325.1291 347.0046 310458.6798 15.5512 14.7207 PRESSURE: 43842500 -326.506 -29.4186 432.697 -29.4186 124.85 252.342 432.697 252.342 454.871 GPRESSURE: 43842500 -229.956 -57.9956 231.931 -122.981 78.3297 260.206 296.363 59.6441 443.507 PRESSAVG: 43842500 7.54688 32.1735 -29.3633 32.1735 -1.70153 8.1821 -29.3633 8.1821 16.7867 GPRESSAVG: 43842500 7.17574 30.3167 -29.5609 32.3424 -3.66317 9.68932 -31.5825 8.66933 17.6894 TIMING: 43842500 CPU: 24749.2, 0.00838289/step Wall: 24749.2, 0.00838289/step, 14.3382 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43842500 1866.5039 10368.6370 6884.7736 76.2691 -67707.8397 -580.3788 0.0000 0.0000 21766.2583 -27325.7767 307.5900 -49092.0350 -27159.0319 308.5781 84.4051 97.2936 311342.4074 7.5440 7.0673 PRESSURE: 43843000 198.642 151.676 -90.3493 151.676 510.223 -60.1023 -90.3493 -60.1023 741.153 GPRESSURE: 43843000 265.871 23.4555 -199.361 78.9538 486.381 -113.09 -31.1103 -50.9426 717.973 PRESSAVG: 43843000 70.9803 36.3421 -2.25471 36.3421 2.06296 -21.5431 -2.25471 -21.5431 -17.2276 GPRESSAVG: 43843000 68.8507 37.538 -1.69065 35.0635 4.50787 -21.3679 -3.35291 -20.7949 -16.7717 TIMING: 43843000 CPU: 24753.4, 0.00841441/step Wall: 24753.4, 0.00841441/step, 14.391 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43843000 1814.4240 10226.0543 6903.3547 92.3307 -67769.9431 -495.9475 0.0000 0.0000 21813.7651 -27415.9617 308.2613 -49229.7269 -27245.8561 308.9654 483.3395 490.0750 312152.6043 18.6052 18.8623 PRESSURE: 43843500 97.5773 230.942 -334.277 230.942 -6.00002 96.774 -334.277 96.774 -574.831 GPRESSURE: 43843500 45.6398 147.204 -206.504 214.361 176.076 28.6586 -120.965 270.042 -577.734 PRESSAVG: 43843500 33.5727 30.0794 -41.5614 30.0794 -52.4081 7.71025 -41.5614 7.71025 -30.6456 GPRESSAVG: 43843500 32.3191 29.9357 -42.1727 30.4454 -54.5216 7.18868 -39.313 7.93493 -29.1667 TIMING: 43843500 CPU: 24757.7, 0.00849285/step Wall: 24757.7, 0.00849285/step, 14.5239 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43843500 1859.0991 10243.7859 6864.5050 90.7412 -67663.7782 -787.6215 0.0000 0.0000 21945.8480 -27447.4206 310.1279 -49393.2686 -27290.3674 308.2116 -161.0847 -118.6726 311128.0938 -16.4937 -17.1231 LDB: ============= START OF LOAD BALANCING ============== 24759.9 LDB: ============== END OF LOAD BALANCING =============== 24759.9 LDB: =============== DONE WITH MIGRATION ================ 24759.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24760.3 LDB: Largest compute 754 load 0.039818 is 13.5% of average load 0.295825 LDB: Average compute 0.010188 is 3.4% of average load 0.295825 LDB: TIME 24760.3 LOAD: AVG 0.295825 MAX 0.327121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24760.3 LOAD: AVG 0.295825 MAX 0.327121 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24760.3 LOAD: AVG 0.295825 MAX 0.311928 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24760.3 LDB: =============== DONE WITH MIGRATION ================ 24760.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43844000 -213.335 -25.0947 -619.434 -25.0947 62.4689 103.267 -619.434 103.267 -242.994 GPRESSURE: 43844000 -201.573 137.262 -482.649 -105.942 52.8178 -17.2735 -364.775 89.6191 -120.46 PRESSAVG: 43844000 12.8459 71.714 -20.8297 71.714 -57.3528 23.8129 -20.8297 23.8129 15.5216 GPRESSAVG: 43844000 13.0424 73.7202 -19.6671 69.5408 -55.9073 23.9721 -23.1312 22.6584 15.1823 TIMING: 43844000 CPU: 24761.9, 0.00838572/step Wall: 24761.9, 0.00838572/step, 14.3396 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43844000 1842.8820 10393.2075 6833.5426 103.9777 -67766.4009 -645.6094 0.0000 0.0000 22049.1001 -27189.3003 311.5870 -49238.4004 -27008.0775 309.4422 -131.2866 -89.7383 310722.5943 -9.6618 -9.2275 PRESSURE: 43844500 77.9716 -232.464 567.518 -232.464 -24.3228 253.524 567.518 253.524 346.453 GPRESSURE: 43844500 128.633 -231.206 491.871 -287.082 68.0536 188.5 566.939 381.174 304.39 PRESSAVG: 43844500 41.647 -41.2037 27.0193 -41.2037 -75.5473 -19.3606 27.0193 -19.3606 4.09996 GPRESSAVG: 43844500 40.5742 -43.7827 27.6049 -42.48 -76.6406 -19.1992 26.6925 -20.419 5.57221 TIMING: 43844500 CPU: 24766, 0.00828548/step Wall: 24766, 0.00828548/step, 14.167 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43844500 1867.7427 10318.9531 6903.0872 90.7682 -67882.8392 -581.0400 0.0000 0.0000 22076.0025 -27207.3255 311.9671 -49283.3280 -27045.3923 309.9849 133.3673 167.0257 309674.7655 -9.9334 -10.1647 WRITING COORDINATES TO DCD FILE AT STEP 43845000 WRITING COORDINATES TO RESTART FILE AT STEP 43845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43845000 -80.7043 19.5601 -245.299 19.5601 -265.138 131.697 -245.299 131.697 -570.119 GPRESSURE: 43845000 76.4945 19.5865 -342.494 -20.8492 -210.529 232.634 -75.9689 -17.9945 -654.075 PRESSAVG: 43845000 1.27535 -27.4383 8.40468 -27.4383 -11.4458 -46.7753 8.40468 -46.7753 -5.74165 GPRESSAVG: 43845000 3.92498 -28.0362 8.55572 -26.0595 -12.5699 -46.8374 7.13988 -48.6268 -5.18479 TIMING: 43845000 CPU: 24770.2, 0.00834614/step Wall: 24770.2, 0.00834614/step, 14.2696 hours remaining, 3845.269531 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: 43845000 1911.8988 10258.0631 6868.8318 81.8990 -67812.8127 -538.1157 0.0000 0.0000 22015.1202 -27215.1156 311.1068 -49230.2357 -27036.6916 309.9794 -305.3204 -262.7032 310136.0963 -5.3040 -4.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43845000 LDB: ============= START OF LOAD BALANCING ============== 24773.3 LDB: ============== END OF LOAD BALANCING =============== 24773.3 LDB: =============== DONE WITH MIGRATION ================ 24773.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24773.6 LDB: Largest compute 754 load 0.039158 is 13.2% of average load 0.296772 LDB: Average compute 0.010204 is 3.4% of average load 0.296772 LDB: TIME 24773.6 LOAD: AVG 0.296772 MAX 0.319425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24773.6 LOAD: AVG 0.296772 MAX 0.319425 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24773.6 LOAD: AVG 0.296772 MAX 0.312346 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24773.6 LDB: =============== DONE WITH MIGRATION ================ 24773.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43845500 48.7854 231.206 27.9814 231.206 -264.039 359.403 27.9814 359.403 -277.814 GPRESSURE: 43845500 141.539 116.834 -39.2346 325.394 -350.611 104.913 204.841 338.496 -175.404 PRESSAVG: 43845500 25.1145 -13.6172 91.3447 -13.6172 -52.4725 45.1859 91.3447 45.1859 28.7431 GPRESSAVG: 43845500 24.0583 -13.9895 91.0487 -12.3877 -52.053 47.6805 92.2508 45.118 29.54 TIMING: 43845500 CPU: 24774.4, 0.00837998/step Wall: 24774.4, 0.00837998/step, 14.3263 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43845500 1902.1180 10273.4579 6947.1681 92.3845 -67657.3174 -758.2983 0.0000 0.0000 21958.9895 -27241.4977 310.3136 -49200.4872 -27074.5515 310.4462 -164.3559 -128.1586 310019.0754 0.4617 0.5151 PRESSURE: 43846000 -163.38 -16.6156 -182.585 -16.6156 357.867 325.553 -182.585 325.553 -171.954 GPRESSURE: 43846000 -167.071 140.747 -39.2883 54.931 422.979 379.115 -86.7444 191.977 -146.036 PRESSAVG: 43846000 43.3421 -28.6366 9.3133 -28.6366 -23.6537 -15.0765 9.3133 -15.0765 -6.58149 GPRESSAVG: 43846000 42.5579 -27.9772 8.88909 -28.6176 -21.6739 -16.6721 10.8689 -13.0346 -6.12448 TIMING: 43846000 CPU: 24778.5, 0.00831301/step Wall: 24778.5, 0.00831301/step, 14.2106 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43846000 1856.6365 10290.1159 6983.6340 91.7020 -67485.4968 -897.5790 0.0000 0.0000 21933.1990 -27227.7884 309.9491 -49160.9874 -27054.0931 309.0099 7.5110 36.6238 310327.7176 4.3690 4.9198 PRESSURE: 43846500 131.748 88.4818 15.6795 88.4818 -14.9514 -237.486 15.6795 -237.486 60.9903 GPRESSURE: 43846500 49.1782 -18.1492 12.8526 -7.59252 307.513 -179.538 78.1582 -316.446 -72.0474 PRESSAVG: 43846500 -10.2629 -87.4117 50.691 -87.4117 23.341 -46.3839 50.691 -46.3839 -35.2666 GPRESSAVG: 43846500 -10.5554 -86.7892 51.0769 -88.5597 24.9027 -45.1223 52.0664 -45.8754 -37.1094 TIMING: 43846500 CPU: 24782.7, 0.00835285/step Wall: 24782.7, 0.00835285/step, 14.2776 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43846500 1895.6983 10316.2590 6908.5406 73.8735 -68125.3271 -383.6928 0.0000 0.0000 22046.5010 -27268.1475 311.5502 -49314.6485 -27091.9268 309.7428 59.2624 94.8813 311485.9029 -7.3962 -7.5874 LDB: ============= START OF LOAD BALANCING ============== 24786.6 LDB: ============== END OF LOAD BALANCING =============== 24786.6 LDB: =============== DONE WITH MIGRATION ================ 24786.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24786.9 LDB: Largest compute 952 load 0.040265 is 13.6% of average load 0.296444 LDB: Average compute 0.010209 is 3.4% of average load 0.296444 LDB: TIME 24787 LOAD: AVG 0.296444 MAX 0.317626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24787 LOAD: AVG 0.296444 MAX 0.317626 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24787 LOAD: AVG 0.296444 MAX 0.312352 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24787 LDB: =============== DONE WITH MIGRATION ================ 24787 Info: useSync: 1 useProxySync: 0 PRESSURE: 43847000 -134.836 -89.0228 300.761 -89.0228 66.9079 -323.553 300.761 -323.553 -181.384 GPRESSURE: 43847000 -89.1687 -153.7 114.102 244.634 62.18 -378.294 382.025 -292.646 -246.972 PRESSAVG: 43847000 11.764 -16.2186 7.30415 -16.2186 -60.4229 28.6992 7.30415 28.6992 -14.724 GPRESSAVG: 43847000 10.5224 -18.7352 8.94479 -16.2395 -61.256 28.5482 7.04506 28.6636 -17.027 TIMING: 43847000 CPU: 24786.9, 0.0083589/step Wall: 24786.9, 0.0083589/step, 14.2867 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43847000 1855.8822 10294.8579 6851.1054 83.0307 -67886.6978 -558.9127 0.0000 0.0000 21945.7248 -27415.0095 310.1261 -49360.7343 -27249.1672 309.7553 -83.1041 -91.3202 310761.0857 -21.1276 -22.5869 PRESSURE: 43847500 170.265 12.5005 -256.882 12.5005 -142.027 124.911 -256.882 124.911 -375.234 GPRESSURE: 43847500 230.266 -120.703 -286.749 -37.1215 -101.247 -100.316 41.8522 266.528 -352.472 PRESSAVG: 43847500 65.597 -26.3307 -41.3791 -26.3307 -18.4196 -0.693574 -41.3791 -0.693574 -32.7301 GPRESSAVG: 43847500 67.3069 -25.5729 -42.4659 -28.5336 -18.9082 -1.73187 -40.3314 -1.65214 -31.6786 TIMING: 43847500 CPU: 24791.1, 0.00836766/step Wall: 24791.1, 0.00836766/step, 14.3006 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43847500 1828.5712 10285.0223 6913.9496 74.6216 -67762.4418 -689.6523 0.0000 0.0000 21873.0461 -27476.8832 309.0991 -49349.9293 -27312.8785 308.9854 -115.6652 -74.4841 312072.5170 4.8157 5.5734 PRESSURE: 43848000 182.993 26.4267 -26.8331 26.4267 -173.287 251.406 -26.8331 251.406 308.741 GPRESSURE: 43848000 83.9424 -105.23 -39.8335 -292.415 -64.2546 81.0279 -73.0836 357.061 369.934 PRESSAVG: 43848000 14.8863 14.8362 -36.9453 14.8362 -27.2897 -1.62231 -36.9453 -1.62231 -27.6684 GPRESSAVG: 43848000 14.0856 14.9222 -37.7113 13.5375 -27.7644 -1.84009 -38.3355 -0.085442 -27.7724 TIMING: 43848000 CPU: 24795.3, 0.00835957/step Wall: 24795.3, 0.00835957/step, 14.2856 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43848000 1867.6406 10352.2342 6870.9436 83.1508 -67899.0977 -561.9031 0.0000 0.0000 21920.8853 -27366.1463 309.7751 -49287.0316 -27189.2369 309.1397 106.1489 129.8740 310354.8201 -13.3573 -13.8170 LDB: ============= START OF LOAD BALANCING ============== 24800 LDB: ============== END OF LOAD BALANCING =============== 24800 LDB: =============== DONE WITH MIGRATION ================ 24800 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24800.3 LDB: Largest compute 754 load 0.038754 is 13.1% of average load 0.295905 LDB: Average compute 0.010204 is 3.4% of average load 0.295905 LDB: TIME 24800.3 LOAD: AVG 0.295905 MAX 0.323461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24800.3 LOAD: AVG 0.295905 MAX 0.323461 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24800.3 LOAD: AVG 0.295905 MAX 0.311794 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24800.3 LDB: =============== DONE WITH MIGRATION ================ 24800.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43848500 -863.399 367.023 -65.6607 367.023 -319.56 -40.2811 -65.6607 -40.2811 -804.569 GPRESSURE: 43848500 -824.018 313.145 -117.964 466.976 -495.016 13.0489 76.4668 -295.66 -558.557 PRESSAVG: 43848500 12.6012 34.9055 11.9375 34.9055 -37.1626 -18.039 11.9375 -18.039 -9.38885 GPRESSAVG: 43848500 12.7617 33.9163 10.737 36.3315 -36.6138 -18.4881 12.5072 -15.0034 -8.99985 TIMING: 43848500 CPU: 24799.4, 0.00836204/step Wall: 24799.4, 0.00836204/step, 14.2886 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43848500 1874.1801 10251.1590 6799.3789 77.2701 -67612.3039 -661.6408 0.0000 0.0000 21974.5667 -27297.3898 310.5337 -49271.9566 -27120.3111 310.4098 -662.5097 -625.8635 311185.4337 -11.3168 -10.9506 PRESSURE: 43849000 317.796 -300.859 -103.546 -300.859 -119.899 415.963 -103.546 415.963 335.596 GPRESSURE: 43849000 317.139 -267.616 -244.602 -182.614 -18.2309 297.463 10.0638 488.327 244.904 PRESSAVG: 43849000 -8.74494 82.1226 36.4406 82.1226 88.6315 14.3249 36.4406 14.3249 37.8691 GPRESSAVG: 43849000 -8.53673 81.7503 38.4194 82.1586 88.8994 15.0108 36.6626 14.0412 38.7515 TIMING: 43849000 CPU: 24803.6, 0.00832205/step Wall: 24803.6, 0.00832205/step, 14.2192 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43849000 1878.1389 10400.4949 6907.3952 79.9842 -68060.3591 -457.5504 0.0000 0.0000 21954.2242 -27297.6722 310.2462 -49251.8964 -27124.2908 310.6165 177.8307 181.2707 310903.7101 39.2519 39.7047 PRESSURE: 43849500 0.847041 136.028 -423.553 136.028 -628.134 -173.26 -423.553 -173.26 -54.0887 GPRESSURE: 43849500 -159.787 169.736 -377.337 70.4618 -569.811 -93.431 -407.216 -238.288 44.8067 PRESSAVG: 43849500 -7.67654 61.1489 23.0181 61.1489 14.3259 72.1267 23.0181 72.1267 22.5942 GPRESSAVG: 43849500 -9.33525 59.5217 22.4967 60.2471 13.8529 71.6324 23.3649 73.3419 23.4048 TIMING: 43849500 CPU: 24807.8, 0.00836232/step Wall: 24807.8, 0.00836232/step, 14.2868 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43849500 1875.0214 10339.4111 6873.4619 82.3475 -67880.2388 -631.6835 0.0000 0.0000 21975.7904 -27365.8900 310.5510 -49341.6804 -27198.9358 310.7845 -227.1252 -228.2639 310392.2982 9.7479 9.3075 LDB: ============= START OF LOAD BALANCING ============== 24813.4 LDB: ============== END OF LOAD BALANCING =============== 24813.4 LDB: =============== DONE WITH MIGRATION ================ 24813.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24813.7 LDB: Largest compute 952 load 0.042027 is 14.2% of average load 0.296096 LDB: Average compute 0.010201 is 3.4% of average load 0.296096 LDB: TIME 24813.7 LOAD: AVG 0.296096 MAX 0.320685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24813.7 LOAD: AVG 0.296096 MAX 0.320685 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24813.7 LOAD: AVG 0.296096 MAX 0.312278 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24813.7 LDB: =============== DONE WITH MIGRATION ================ 24813.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43850000 WRITING COORDINATES TO RESTART FILE AT STEP 43850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43850000 -455.368 283.829 621.057 283.829 75.3846 693.666 621.057 693.666 -262.893 GPRESSURE: 43850000 -549.938 96.0496 693.99 246.028 128.352 733.573 475.2 572.217 -168.862 PRESSAVG: 43850000 13.626 37.6867 -27.9274 37.6867 -17.8701 121.18 -27.9274 121.18 -7.34965 GPRESSAVG: 43850000 14.4217 37.6097 -28.6025 37.2709 -16.604 121.067 -28.1531 120.562 -8.34612 TIMING: 43850000 CPU: 24812, 0.00841732/step Wall: 24812, 0.00841732/step, 14.3796 hours remaining, 3845.269531 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: 43850000 1870.3671 10325.9247 6919.2355 84.4483 -67912.5205 -588.0455 0.0000 0.0000 21807.6517 -27492.9388 308.1749 -49300.5905 -27322.8319 310.0145 -214.2918 -196.8161 310934.3335 -3.8646 -3.5095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43850000 PRESSURE: 43850500 398.391 280.478 -6.79056 280.478 254.468 23.95 -6.79056 23.95 -18.2184 GPRESSURE: 43850500 353.454 191.859 -185.83 250.631 410.305 -50.1705 -69.4752 82.7983 16.3334 PRESSAVG: 43850500 33.0626 1.87016 23.1923 1.87016 -0.019398 46.7126 23.1923 46.7126 -7.29623 GPRESSAVG: 43850500 33.2299 1.29531 24.1242 4.39347 0.317887 46.3456 24.1165 43.8656 -7.98841 TIMING: 43850500 CPU: 24816.1, 0.00832766/step Wall: 24816.1, 0.00832766/step, 14.2253 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43850500 1810.8121 10497.3391 6875.3490 79.3112 -67653.3134 -680.0328 0.0000 0.0000 21961.7691 -27108.7658 310.3528 -49070.5348 -26942.0280 310.1738 211.5469 260.0305 311232.4950 8.5823 8.5198 PRESSURE: 43851000 -215.69 -136.565 -35.9487 -136.565 -435.538 145.817 -35.9487 145.817 -495.872 GPRESSURE: 43851000 -317.278 -163.925 -252.504 -91.313 -304.158 193.074 142.175 187.141 -515.439 PRESSAVG: 43851000 17.7859 39.1063 28.3365 39.1063 -30.1184 11.4069 28.3365 11.4069 41.6455 GPRESSAVG: 43851000 17.0258 36.7009 25.2069 39.6312 -30.4641 12.615 28.8617 11.2892 41.0677 TIMING: 43851000 CPU: 24820.3, 0.00832385/step Wall: 24820.3, 0.00832385/step, 14.2176 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43851000 1878.8482 10484.8447 6846.9125 75.4703 -67372.7845 -730.9924 0.0000 0.0000 21802.2907 -27015.4106 308.0992 -48817.7013 -26843.8586 312.1369 -382.3667 -378.9586 312101.8650 9.7710 9.2098 PRESSURE: 43851500 985.044 183.844 -93.8552 183.844 315.843 17.6823 -93.8552 17.6823 -449.855 GPRESSURE: 43851500 984.639 146.054 -204.421 317.953 315.242 -19.1026 -211.352 -57.3759 -339.443 PRESSAVG: 43851500 3.62189 -6.76131 15.1239 -6.76131 -6.74256 67.5753 15.1239 67.5753 -22.4347 GPRESSAVG: 43851500 3.71186 -6.51884 16.8561 -6.51182 -8.14192 66.9041 15.5492 67.082 -22.4844 TIMING: 43851500 CPU: 24824.5, 0.00834916/step Wall: 24824.5, 0.00834916/step, 14.2597 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43851500 1767.7186 10364.1120 6861.8589 84.3731 -67647.1851 -553.6717 0.0000 0.0000 22110.3415 -27012.4527 312.4524 -49122.7942 -26825.6407 311.7203 283.6769 320.1460 311634.9597 -8.5185 -8.9715 LDB: ============= START OF LOAD BALANCING ============== 24826.7 LDB: ============== END OF LOAD BALANCING =============== 24826.7 LDB: =============== DONE WITH MIGRATION ================ 24826.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24827.1 LDB: Largest compute 130 load 0.047692 is 16.1% of average load 0.296725 LDB: Average compute 0.010206 is 3.4% of average load 0.296725 LDB: TIME 24827.1 LOAD: AVG 0.296725 MAX 0.317464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24827.1 LOAD: AVG 0.296725 MAX 0.317464 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24827.1 LOAD: AVG 0.296725 MAX 0.312681 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24827.1 LDB: =============== DONE WITH MIGRATION ================ 24827.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43852000 148.305 51.1903 402.027 51.1903 293.775 -95.1937 402.027 -95.1937 -146.745 GPRESSURE: 43852000 130.54 -34.3208 346.498 -44.4247 347.092 -184.972 367.962 -162.724 -95.2423 PRESSAVG: 43852000 -1.30695 5.08444 33.7571 5.08444 9.43758 -15.1145 33.7571 -15.1145 3.6087 GPRESSAVG: 43852000 -0.517696 4.41474 34.0153 6.02011 12.2139 -14.997 34.1403 -16.2493 1.57973 TIMING: 43852000 CPU: 24828.7, 0.0084279/step Wall: 24828.7, 0.0084279/step, 14.393 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43852000 1928.1196 10298.4371 6825.5797 77.8123 -67767.1101 -635.4172 0.0000 0.0000 21885.9922 -27386.5863 309.2820 -49272.5786 -27215.6651 310.1247 98.4449 127.4633 311067.4297 3.9131 4.4253 PRESSURE: 43852500 -20.8284 60.298 89.8089 60.298 -736.7 72.7673 89.8089 72.7673 382.758 GPRESSURE: 43852500 -41.4935 170.856 -2.04098 51.6888 -599.865 -42.4115 82.1072 -28.1496 316.805 PRESSAVG: 43852500 28.1212 27.6827 13.1359 27.6827 23.1455 -32.5634 13.1359 -32.5634 7.83276 GPRESSAVG: 43852500 25.4359 29.1305 11.7459 26.4518 24.215 -32.488 14.2853 -35.3971 7.54312 TIMING: 43852500 CPU: 24832.9, 0.00840343/step Wall: 24832.9, 0.00840343/step, 14.35 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43852500 1840.4060 10348.6238 6881.1584 77.9274 -67644.0254 -784.7675 0.0000 0.0000 21816.3893 -27464.2879 308.2984 -49280.6772 -27287.9601 309.3610 -124.9233 -108.1845 311270.8120 19.6998 19.0647 PRESSURE: 43853000 227.382 250.033 -312.191 250.033 22.7768 -242.36 -312.191 -242.36 353.605 GPRESSURE: 43853000 199.731 317.709 -257.797 120.814 120.189 -300.601 -309.818 -303.095 298.582 PRESSAVG: 43853000 -33.7141 -39.0444 7.78456 -39.0444 2.47154 -14.8741 7.78456 -14.8741 27.1116 GPRESSAVG: 43853000 -36.2614 -41.1732 6.95469 -40.7127 2.78543 -14.0588 8.66093 -15.2582 26.4008 TIMING: 43853000 CPU: 24837.1, 0.00840197/step Wall: 24837.1, 0.00840197/step, 14.3464 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43853000 1853.4581 10409.7699 6874.9610 83.6770 -67903.9196 -579.7848 0.0000 0.0000 21938.8975 -27322.9409 310.0296 -49261.8384 -27153.7946 309.1305 201.2547 206.1674 310848.1856 -1.3770 -2.3584 LDB: ============= START OF LOAD BALANCING ============== 24840.2 LDB: ============== END OF LOAD BALANCING =============== 24840.2 LDB: =============== DONE WITH MIGRATION ================ 24840.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24840.5 LDB: Largest compute 754 load 0.040698 is 13.7% of average load 0.296244 LDB: Average compute 0.010179 is 3.4% of average load 0.296244 LDB: TIME 24840.5 LOAD: AVG 0.296244 MAX 0.319245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24840.5 LOAD: AVG 0.296244 MAX 0.319245 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24840.5 LOAD: AVG 0.296244 MAX 0.312288 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24840.5 LDB: =============== DONE WITH MIGRATION ================ 24840.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43853500 218.965 21.6356 12.6071 21.6356 286.222 -351.121 12.6071 -351.121 78.2021 GPRESSURE: 43853500 138.304 89.2418 -124.978 -104.744 336.867 -223.519 244.189 -270.872 204.605 PRESSAVG: 43853500 -21.9143 -27.6971 16.3899 -27.6971 -31.4665 81.1906 16.3899 81.1906 1.43829 GPRESSAVG: 43853500 -22.3265 -29.0114 14.8085 -26.9654 -32.5202 81.142 17.7126 81.1546 2.59708 TIMING: 43853500 CPU: 24841.3, 0.00835814/step Wall: 24841.3, 0.00835814/step, 14.2704 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43853500 1830.3485 10333.9855 6837.9648 94.8162 -67921.9116 -380.1927 0.0000 0.0000 22083.1587 -27121.8307 312.0683 -49204.9894 -26943.0868 310.5224 194.4629 226.5921 311416.9597 -17.3142 -17.4166 PRESSURE: 43854000 542.23 279.512 -53.3433 279.512 99.4859 343.165 -53.3433 343.165 149.516 GPRESSURE: 43854000 449.007 226.82 34.5661 139.492 105.945 234.671 -85.1045 228.241 219.247 PRESSAVG: 43854000 100.162 -6.86709 9.32718 -6.86709 -42.7515 -22.9199 9.32718 -22.9199 -8.4072 GPRESSAVG: 43854000 101.579 -7.80693 8.98308 -6.29777 -41.0763 -20.877 9.20241 -23.1317 -10.0323 TIMING: 43854000 CPU: 24845.5, 0.00835644/step Wall: 24845.5, 0.00835644/step, 14.2663 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43854000 1805.7799 10338.4615 6881.7343 84.2660 -67821.4296 -610.7220 0.0000 0.0000 22004.4424 -27317.4676 310.9559 -49321.9099 -27132.2837 310.2901 263.7438 258.0663 310240.6867 16.3343 16.8236 PRESSURE: 43854500 363.706 145.951 -37.4222 145.951 40.1878 84.7111 -37.4222 84.7111 -219.91 GPRESSURE: 43854500 246.54 4.70713 -177.344 137.499 118.37 -9.82421 -129.527 -36.669 -87.3966 PRESSAVG: 43854500 32.0137 32.6045 -14.5552 32.6045 -18.077 17.9257 -14.5552 17.9257 -15.2936 GPRESSAVG: 43854500 30.3747 35.5548 -15.3183 32.8256 -19.9439 16.2704 -16.6019 19.305 -16.0431 TIMING: 43854500 CPU: 24849.6, 0.00836871/step Wall: 24849.6, 0.0083687/step, 14.2861 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43854500 1864.1312 10298.1118 6920.0808 91.2971 -67739.1593 -602.2232 0.0000 0.0000 21827.0449 -27340.7168 308.4490 -49167.7617 -27164.4550 309.7010 61.3280 92.5045 311070.0963 -0.4523 -1.8708 LDB: ============= START OF LOAD BALANCING ============== 24853.5 LDB: ============== END OF LOAD BALANCING =============== 24853.5 LDB: =============== DONE WITH MIGRATION ================ 24853.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24853.9 LDB: Largest compute 754 load 0.040147 is 13.6% of average load 0.296138 LDB: Average compute 0.010211 is 3.4% of average load 0.296138 LDB: TIME 24853.9 LOAD: AVG 0.296138 MAX 0.324291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24853.9 LOAD: AVG 0.296138 MAX 0.324291 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24853.9 LOAD: AVG 0.296138 MAX 0.311907 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24853.9 LDB: =============== DONE WITH MIGRATION ================ 24853.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43855000 WRITING COORDINATES TO RESTART FILE AT STEP 43855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43855000 189.153 -162.204 -71.3576 -162.204 -728.141 488.395 -71.3576 488.395 445.775 GPRESSURE: 43855000 206.026 -101.941 -114.995 -92.0365 -683.548 492.44 15.1433 427.517 383.771 PRESSAVG: 43855000 32.3422 5.54283 3.74369 5.54283 -45.2226 -24.0068 3.74369 -24.0068 13.0272 GPRESSAVG: 43855000 31.9327 5.7695 5.97907 6.18176 -46.0263 -23.9381 4.06553 -24.6738 13.8758 TIMING: 43855000 CPU: 24853.9, 0.00841455/step Wall: 24853.9, 0.00841456/step, 14.3632 hours remaining, 3845.269531 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: 43855000 1868.4348 10330.5791 6868.9421 93.2204 -67682.5264 -646.4324 0.0000 0.0000 21944.5157 -27223.2666 310.1090 -49167.7823 -27056.5851 308.7340 -31.0709 -31.2503 310671.5965 0.0490 -0.0726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43855000 PRESSURE: 43855500 92.1178 -197.598 -34.9845 -197.598 202.273 77.6653 -34.9845 77.6653 -115.123 GPRESSURE: 43855500 26.0078 -58.551 1.91017 -139.076 227.428 264.213 -124.685 -133.237 -62.4145 PRESSAVG: 43855500 60.0893 -15.177 -33.5713 -15.177 -40.9716 -3.11385 -33.5713 -3.11385 15.6093 GPRESSAVG: 43855500 61.4183 -15.3522 -32.8184 -16.5315 -40.6931 -1.84493 -33.8168 -3.20087 14.6721 TIMING: 43855500 CPU: 24858, 0.00835631/step Wall: 24858, 0.00835631/step, 14.2626 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43855500 1865.9586 10386.9591 6863.8310 79.1384 -67651.4261 -672.9352 0.0000 0.0000 21810.4692 -27318.0049 308.2148 -49128.4741 -27150.4540 310.3111 59.7558 63.6737 310980.9563 11.5757 11.7991 PRESSURE: 43856000 -774.956 -31.2682 349.437 -31.2682 -266.295 297.621 349.437 297.621 -322.191 GPRESSURE: 43856000 -771.366 -159.66 284.517 -153.345 -298.027 206.956 199.497 347.467 -211.25 PRESSAVG: 43856000 -42.771 -13.5656 -35.1702 -13.5656 4.92148 -11.6071 -35.1702 -11.6071 -24.8641 GPRESSAVG: 43856000 -42.7469 -13.2334 -35.9572 -12.487 4.66435 -12.7811 -35.6164 -12.4864 -26.0432 TIMING: 43856000 CPU: 24862.2, 0.00833937/step Wall: 24862.2, 0.00833937/step, 14.2325 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43856000 1832.3428 10341.5442 6880.7552 85.2209 -67562.2715 -723.8156 0.0000 0.0000 21942.2983 -27203.9256 310.0777 -49146.2239 -27026.4119 310.0390 -454.4806 -426.8808 311775.8861 -20.9045 -21.3752 LDB: ============= START OF LOAD BALANCING ============== 24866.9 LDB: ============== END OF LOAD BALANCING =============== 24866.9 LDB: =============== DONE WITH MIGRATION ================ 24866.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24867.3 LDB: Largest compute 2936 load 0.038150 is 12.9% of average load 0.296193 LDB: Average compute 0.010191 is 3.4% of average load 0.296193 LDB: TIME 24867.3 LOAD: AVG 0.296193 MAX 0.321219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24867.3 LOAD: AVG 0.296193 MAX 0.321219 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24867.3 LOAD: AVG 0.296193 MAX 0.312261 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24867.3 LDB: =============== DONE WITH MIGRATION ================ 24867.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43856500 -273.229 300.603 -157.129 300.603 581.32 -46.3303 -157.129 -46.3303 -861.461 GPRESSURE: 43856500 -192.943 341.226 -286.452 368.64 549.251 -169.396 -205.885 28.5582 -775.99 PRESSAVG: 43856500 11.2814 25.5081 12.4962 25.5081 28.4128 21.0847 12.4962 21.0847 9.34334 GPRESSAVG: 43856500 11.2194 27.1796 13.7146 25.7347 27.8599 22.051 11.4018 23.7598 10.2899 TIMING: 43856500 CPU: 24866.4, 0.00835375/step Wall: 24866.4, 0.00835375/step, 14.2559 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43856500 1897.1660 10403.3220 6907.2392 85.7434 -67492.5499 -827.8803 0.0000 0.0000 21851.9578 -27175.0019 308.8010 -49026.9597 -27001.6122 309.8139 -184.4567 -139.8939 310708.8967 16.3458 16.4564 PRESSURE: 43857000 -406.195 -94.7811 -260.305 -94.7811 -648.764 89.7515 -260.305 89.7515 688.265 GPRESSURE: 43857000 -200.94 -8.5748 -285.785 -120.784 -384.361 144.771 57.9091 -21.2104 317.632 PRESSAVG: 43857000 -35.2366 -3.25546 -37.2904 -3.25546 61.5093 53.3646 -37.2904 53.3646 10.6598 GPRESSAVG: 43857000 -33.7417 -2.30813 -38.0591 -2.67174 62.1731 53.9776 -35.2489 52.748 11.8724 TIMING: 43857000 CPU: 24870.6, 0.0083818/step Wall: 24870.6, 0.0083818/step, 14.3026 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43857000 1900.1912 10360.8341 6810.6722 74.1938 -67489.4517 -775.6828 0.0000 0.0000 22037.8986 -27081.3447 311.4287 -49119.2432 -26910.6180 310.9249 -122.2314 -89.2232 311492.3835 12.3108 13.4346 PRESSURE: 43857500 -674.971 6.23621 125.685 6.23621 -1088.73 -60.865 125.685 -60.865 -601.849 GPRESSURE: 43857500 -537.528 -26.9612 228.699 -33.2788 -1106.32 -37.2108 28.5374 -187.345 -634.868 PRESSAVG: 43857500 -26.9483 41.6568 34.675 41.6568 -20.7589 80.311 34.675 80.311 -41.5789 GPRESSAVG: 43857500 -27.7288 40.5785 34.9348 41.4261 -20.1631 81.2873 32.7746 80.9916 -39.5571 TIMING: 43857500 CPU: 24874.7, 0.00834341/step Wall: 24874.7, 0.00834341/step, 14.2359 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43857500 1895.2817 10433.8979 6810.3297 86.0913 -67254.5847 -1018.2835 0.0000 0.0000 22030.1024 -27017.1652 311.3185 -49047.2676 -26842.7338 311.3992 -788.5169 -759.5736 312689.8106 -29.7620 -29.1497 LDB: ============= START OF LOAD BALANCING ============== 24880.3 LDB: ============== END OF LOAD BALANCING =============== 24880.3 LDB: =============== DONE WITH MIGRATION ================ 24880.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24880.7 LDB: Largest compute 754 load 0.038587 is 13.1% of average load 0.294064 LDB: Average compute 0.010142 is 3.4% of average load 0.294064 LDB: TIME 24880.7 LOAD: AVG 0.294064 MAX 0.32444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24880.7 LOAD: AVG 0.294064 MAX 0.32444 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24880.7 LOAD: AVG 0.294064 MAX 0.310088 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24880.7 LDB: =============== DONE WITH MIGRATION ================ 24880.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43858000 -89.8566 70.5552 242.937 70.5552 322.543 215.802 242.937 215.802 -382.617 GPRESSURE: 43858000 -79.0281 74.2019 180.885 184.663 259.105 95.704 156.639 33.3882 -283.031 PRESSAVG: 43858000 -29.3973 17.1413 -61.8609 17.1413 -6.52443 14.5958 -61.8609 14.5958 7.01014 GPRESSAVG: 43858000 -30.6463 18.4111 -64.5967 17.3424 -4.98712 15.9805 -60.4129 15.4031 7.21862 TIMING: 43858000 CPU: 24878.9, 0.00838907/step Wall: 24878.9, 0.00838907/step, 14.3127 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43858000 1887.8056 10093.0511 6857.3112 75.2968 -67798.3600 -503.4432 0.0000 0.0000 21965.0304 -27423.3081 310.3989 -49388.3385 -27250.3646 309.7783 -49.9767 -34.3183 312296.3294 -9.6372 -9.4716 PRESSURE: 43858500 -256.028 -31.7626 -70.0115 -31.7626 -576.611 248.169 -70.0115 248.169 273.446 GPRESSURE: 43858500 -228.808 -7.82182 -42.5121 -209.648 -584.801 406.015 -190.289 266.585 321.155 PRESSAVG: 43858500 -62.8921 31.6683 27.9566 31.6683 76.4191 1.05771 27.9566 1.05771 -27.3553 GPRESSAVG: 43858500 -64.2226 32.1941 28.4328 29.7505 76.9765 -0.321647 26.1866 2.8337 -26.9826 TIMING: 43858500 CPU: 24883.1, 0.00829294/step Wall: 24883.1, 0.00829294/step, 14.1475 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43858500 1847.3183 10214.4876 6785.4855 83.8032 -67933.3952 -420.4197 0.0000 0.0000 22102.1904 -27320.5299 312.3372 -49422.7203 -27146.7565 308.5895 -186.3976 -164.1515 311544.3177 -4.6094 -4.7429 PRESSURE: 43859000 526.147 -270.472 -465.424 -270.472 398.63 -279.163 -465.424 -279.163 434.05 GPRESSURE: 43859000 382.91 -134.378 -378.288 -153.237 459.842 -286.178 -363.394 -260.261 537.939 PRESSAVG: 43859000 6.47731 -24.4358 22.285 -24.4358 35.8251 63.9271 22.285 63.9271 0.94504 GPRESSAVG: 43859000 5.85102 -24.8432 24.4952 -24.3948 34.0933 64.2018 20.1091 60.9818 4.07356 TIMING: 43859000 CPU: 24887.2, 0.00832992/step Wall: 24887.2, 0.00832992/step, 14.2095 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43859000 1895.1733 10240.6747 6790.3199 81.9700 -67687.1295 -619.5639 0.0000 0.0000 21854.1248 -27444.4307 308.8317 -49298.5555 -27276.8807 308.9821 452.9421 460.2302 310207.4666 14.4158 14.6726 PRESSURE: 43859500 -482.605 116.915 235.042 116.915 379.232 -64.069 235.042 -64.069 -344.104 GPRESSURE: 43859500 -486.156 390.37 297.86 276.031 308.375 -75.2295 236.18 0.0982575 -199.011 PRESSAVG: 43859500 -52.5801 30.2665 41.7242 30.2665 35.0028 -47.1802 41.7242 -47.1802 -0.0622004 GPRESSAVG: 43859500 -51.4918 31.4988 40.3321 29.7748 36.5707 -46.6678 43.0007 -46.0859 -0.211985 TIMING: 43859500 CPU: 24891.4, 0.00834417/step Wall: 24891.4, 0.00834417/step, 14.2326 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43859500 1886.4973 10333.5939 6785.0406 72.6956 -67371.8312 -826.3184 0.0000 0.0000 21893.5437 -27226.7786 309.3887 -49120.3222 -27050.0417 309.8134 -149.1588 -125.5973 311517.0427 -5.8798 -5.0444 LDB: ============= START OF LOAD BALANCING ============== 24893.7 LDB: ============== END OF LOAD BALANCING =============== 24893.7 LDB: =============== DONE WITH MIGRATION ================ 24893.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24894 LDB: Largest compute 754 load 0.041469 is 14.0% of average load 0.296677 LDB: Average compute 0.010213 is 3.4% of average load 0.296677 LDB: TIME 24894 LOAD: AVG 0.296677 MAX 0.321333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24894 LOAD: AVG 0.296677 MAX 0.321333 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24894 LOAD: AVG 0.296677 MAX 0.312791 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24894 LDB: =============== DONE WITH MIGRATION ================ 24894 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43860000 WRITING COORDINATES TO RESTART FILE AT STEP 43860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43860000 349.29 238.475 -212.094 238.475 -459.708 83.4645 -212.094 83.4645 98.1477 GPRESSURE: 43860000 238.712 160.424 -201.342 357.314 -385.746 -90.8745 -167.17 170.03 161.715 PRESSAVG: 43860000 9.02594 18.6532 14.4976 18.6532 22.0413 -23.5587 14.4976 -23.5587 -11.155 GPRESSAVG: 43860000 7.27394 17.7394 14.7467 14.6284 23.935 -23.9093 15.3223 -24.9247 -9.36201 TIMING: 43860000 CPU: 24895.6, 0.00841608/step Wall: 24895.6, 0.00841608/step, 14.3541 hours remaining, 3845.269531 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: 43860000 1861.1272 10295.7064 6823.5649 89.4786 -67561.3066 -577.9900 0.0000 0.0000 22063.0162 -27006.4033 311.7836 -49069.4195 -26836.1007 310.6887 -4.0900 4.8936 312510.5653 6.6374 7.2823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43860000 PRESSURE: 43860500 -313.964 154.36 -117.917 154.36 75.8207 206.486 -117.917 206.486 604.511 GPRESSURE: 43860500 -386.174 78.9067 -163.265 112.775 186.327 189.497 140.41 175.598 574.586 PRESSAVG: 43860500 19.234 66.6919 -50.9935 66.6919 -13.461 91.9129 -50.9935 91.9129 2.54056 GPRESSAVG: 43860500 19.8677 67.1852 -48.9177 66.8171 -14.4023 91.8527 -50.7735 91.6079 2.11264 TIMING: 43860500 CPU: 24899.8, 0.00838183/step Wall: 24899.8, 0.00838182/step, 14.2945 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43860500 1854.6275 10380.2092 6840.9625 73.3397 -67704.2572 -624.4662 0.0000 0.0000 21947.6740 -27231.9105 310.1537 -49179.5845 -27066.0232 310.1738 122.1225 124.9131 311051.6125 2.7712 2.5260 PRESSURE: 43861000 425.981 150.741 20.7298 150.741 2.44674 237.956 20.7298 237.956 587.288 GPRESSURE: 43861000 339.521 21.7825 172.642 118.818 163.62 267.442 -50.9129 275.306 619.768 PRESSAVG: 43861000 27.7616 92.4869 16.2886 92.4869 -34.5921 47.4148 16.2886 47.4148 30.0616 GPRESSAVG: 43861000 25.2659 91.6682 16.6404 92.49 -35.3648 46.309 14.7405 47.6696 29.7439 TIMING: 43861000 CPU: 24904, 0.00829924/step Wall: 24904, 0.00829924/step, 14.1525 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43861000 1868.0775 10324.7495 6827.4468 91.5746 -67913.8714 -340.3502 0.0000 0.0000 21916.1252 -27226.2480 309.7078 -49142.3732 -27054.3435 309.8391 338.5717 374.3030 310919.7224 7.7437 6.5483 LDB: ============= START OF LOAD BALANCING ============== 24907 LDB: ============== END OF LOAD BALANCING =============== 24907 LDB: =============== DONE WITH MIGRATION ================ 24907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24907.4 LDB: Largest compute 952 load 0.041101 is 13.9% of average load 0.295346 LDB: Average compute 0.010178 is 3.4% of average load 0.295346 LDB: TIME 24907.4 LOAD: AVG 0.295346 MAX 0.315107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24907.4 LOAD: AVG 0.295346 MAX 0.315107 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24907.4 LOAD: AVG 0.295346 MAX 0.311197 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24907.4 LDB: =============== DONE WITH MIGRATION ================ 24907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43861500 -125.555 196.385 114.912 196.385 73.5091 -195.973 114.912 -195.973 57.4016 GPRESSURE: 43861500 -29.5719 121.856 119.013 -23.0109 -57.0854 -66.0311 113.125 -185.862 193.156 PRESSAVG: 43861500 26.8794 -9.13546 27.318 -9.13546 16.7459 34.5162 27.318 34.5162 0.967163 GPRESSAVG: 43861500 26.749 -9.67079 26.3187 -6.96708 17.5354 35.1753 28.1712 35.6457 0.782095 TIMING: 43861500 CPU: 24908.1, 0.00833686/step Wall: 24908.1, 0.00833685/step, 14.2155 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43861500 1818.8518 10318.2477 6869.5472 90.2221 -67669.7261 -620.0755 0.0000 0.0000 22053.2014 -27139.7314 311.6449 -49192.9328 -26964.7022 309.4465 1.7854 35.4996 312620.8266 14.8641 15.0222 PRESSURE: 43862000 -289.85 38.4038 -162.969 38.4038 344.319 -325.295 -162.969 -325.295 353.557 GPRESSURE: 43862000 -41.9527 -7.13593 -105.364 -90.5757 287.363 -284.733 -256.8 -217.731 257.997 PRESSAVG: 43862000 -7.29338 7.93537 5.40397 7.93537 26.3303 41.4577 5.40397 41.4577 -7.06484 GPRESSAVG: 43862000 -6.49148 7.51892 4.032 7.87047 26.6194 42.9803 3.97318 41.7629 -7.95596 TIMING: 43862000 CPU: 24912.3, 0.00839156/step Wall: 24912.3, 0.00839156/step, 14.3076 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43862000 1872.7714 10240.4169 6877.8361 84.9940 -67658.1707 -645.1632 0.0000 0.0000 21995.1392 -27232.1762 310.8244 -49227.3154 -27064.0620 310.4194 136.0083 167.8025 311091.6375 3.9907 4.0573 PRESSURE: 43862500 -26.7878 -359.39 -35.3139 -359.39 39.5793 -146.436 -35.3139 -146.436 93.1664 GPRESSURE: 43862500 95.9269 -472.773 84.9442 -210.312 -39.9922 -33.5728 28.8656 99.1688 145.394 PRESSAVG: 43862500 -4.6769 -25.9298 -41.9438 -25.9298 30.4478 30.1197 -41.9438 30.1197 10.4286 GPRESSAVG: 43862500 -3.46745 -29.5879 -39.0964 -24.9277 30.6103 28.4165 -42.8771 28.4675 12.6495 TIMING: 43862500 CPU: 24916.5, 0.00834591/step Wall: 24916.5, 0.00834591/step, 14.2286 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43862500 1856.4853 10290.7460 6870.8139 81.7549 -67638.2361 -642.8019 0.0000 0.0000 22226.3798 -26954.8583 314.0922 -49181.2381 -26786.2577 311.3141 35.3193 67.1095 311008.7699 12.0665 13.2641 LDB: ============= START OF LOAD BALANCING ============== 24920.4 LDB: ============== END OF LOAD BALANCING =============== 24920.4 LDB: =============== DONE WITH MIGRATION ================ 24920.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24920.7 LDB: Largest compute 754 load 0.037993 is 12.8% of average load 0.296535 LDB: Average compute 0.010235 is 3.5% of average load 0.296535 LDB: TIME 24920.8 LOAD: AVG 0.296535 MAX 0.316988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24920.8 LOAD: AVG 0.296535 MAX 0.316988 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24920.8 LOAD: AVG 0.296535 MAX 0.312794 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24920.8 LDB: =============== DONE WITH MIGRATION ================ 24920.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43863000 -281.592 -200.376 205.561 -200.376 -495.655 155.394 205.561 155.394 0.0666806 GPRESSURE: 43863000 -67.2914 -199.376 311.698 -151.056 -454.025 97.6717 154.953 107.457 -179.773 PRESSAVG: 43863000 23.5064 -5.41109 -12.3809 -5.41109 58.402 31.187 -12.3809 31.187 8.29182 GPRESSAVG: 43863000 23.0595 -4.89969 -13.5099 -5.26337 57.3836 34.4675 -10.2234 29.5807 8.46518 TIMING: 43863000 CPU: 24920.7, 0.00837433/step Wall: 24920.7, 0.00837433/step, 14.2759 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43863000 1864.2806 10530.3870 6839.8378 77.3674 -67819.4031 -460.8411 0.0000 0.0000 21924.8180 -27043.5534 309.8307 -48968.3714 -26873.1650 311.7333 -259.0601 -233.6965 311918.4580 30.0668 29.6361 PRESSURE: 43863500 -553.921 174.371 -210.9 174.371 -871.497 -45.8429 -210.9 -45.8429 -239.924 GPRESSURE: 43863500 -635.707 169.179 -317.762 23.9939 -700.906 27.9142 -270.699 58.2033 -291.403 PRESSAVG: 43863500 -11.1957 73.7523 -29.9361 73.7523 27.5483 -22.4707 -29.9361 -22.4707 34.6252 GPRESSAVG: 43863500 -12.091 76.421 -28.6564 72.0988 29.2593 -23.1589 -27.763 -20.0933 35.4635 TIMING: 43863500 CPU: 24924.9, 0.00837673/step Wall: 24924.9, 0.00837673/step, 14.2788 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43863500 1886.1901 10291.8518 6795.9260 86.3840 -67222.1760 -911.8197 0.0000 0.0000 21973.5463 -27100.0976 310.5193 -49073.6439 -26925.4512 312.1460 -555.1138 -542.6720 312466.8971 16.9926 17.5439 PRESSURE: 43864000 -655.925 203.629 -5.68194 203.629 -117.57 -70.8723 -5.68194 -70.8723 9.15231 GPRESSURE: 43864000 -528.886 253.375 -17.7418 271.809 -242.835 -35.5723 26.629 66.2567 62.5891 PRESSAVG: 43864000 -29.4041 58.5504 -24.8152 58.5504 10.3561 -22.6987 -24.8152 -22.6987 -36.9143 GPRESSAVG: 43864000 -31.0917 61.1106 -22.5782 57.0893 9.81068 -24.2808 -23.4803 -23.1528 -36.179 TIMING: 43864000 CPU: 24929.1, 0.00839503/step Wall: 24929.1, 0.00839503/step, 14.3089 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43864000 1909.1644 10264.1035 6841.7510 82.8515 -67670.0263 -657.7357 0.0000 0.0000 22193.4143 -27036.4772 313.6263 -49229.8915 -26866.8621 310.9835 -254.7808 -236.3772 310645.6371 -18.6541 -19.1533 LDB: ============= START OF LOAD BALANCING ============== 24933.8 LDB: ============== END OF LOAD BALANCING =============== 24933.8 LDB: =============== DONE WITH MIGRATION ================ 24933.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24934.2 LDB: Largest compute 952 load 0.042080 is 14.2% of average load 0.295882 LDB: Average compute 0.010210 is 3.5% of average load 0.295882 LDB: TIME 24934.2 LOAD: AVG 0.295882 MAX 0.32212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24934.2 LOAD: AVG 0.295882 MAX 0.32212 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24934.2 LOAD: AVG 0.295882 MAX 0.311959 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24934.2 LDB: =============== DONE WITH MIGRATION ================ 24934.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43864500 -857.738 28.0398 203.249 28.0398 -77.6102 240.561 203.249 240.561 -444.085 GPRESSURE: 43864500 -769.298 -38.9632 155.724 -70.4896 -0.885338 124.049 154.236 216.143 -537.745 PRESSAVG: 43864500 -92.8668 8.68023 5.6973 8.68023 95.8112 52.063 5.6973 52.063 11.1122 GPRESSAVG: 43864500 -94.403 6.68905 3.8833 9.00795 95.6022 51.4807 5.97773 53.0842 10.4707 TIMING: 43864500 CPU: 24933.3, 0.00846766/step Wall: 24933.3, 0.00846766/step, 14.4315 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43864500 1937.4800 10217.3277 6854.6550 84.5274 -67515.6759 -659.1618 0.0000 0.0000 21954.5227 -27126.3249 310.2504 -49080.8475 -26956.1543 310.2549 -459.8111 -435.9761 311325.1224 4.6855 3.8899 WRITING COORDINATES TO DCD FILE AT STEP 43865000 WRITING COORDINATES TO RESTART FILE AT STEP 43865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43865000 -123.025 302.022 285.181 302.022 -80.3332 125.633 285.181 125.633 -44.7115 GPRESSURE: 43865000 -118.343 299.448 275.371 117.972 16.7261 64.1458 361.79 43.0361 -108.422 PRESSAVG: 43865000 -29.1839 -6.57737 13.6909 -6.57737 3.64505 -22.2886 13.6909 -22.2886 -13.3671 GPRESSAVG: 43865000 -29.0191 -6.82129 12.8575 -6.05136 2.23187 -20.2918 10.9496 -21.9724 -11.9056 TIMING: 43865000 CPU: 24937.5, 0.00835889/step Wall: 24937.5, 0.00835889/step, 14.2449 hours remaining, 3845.269531 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: 43865000 1859.0180 10318.2575 6833.7962 84.8673 -67674.4505 -587.1375 0.0000 0.0000 21988.6726 -27176.9765 310.7330 -49165.6491 -27003.3412 311.3973 -82.6898 -70.0130 312445.4609 -12.9687 -12.8976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43865000 PRESSURE: 43865500 -425.079 236.167 -156.623 236.167 -275.886 -83.7527 -156.623 -83.7527 173.858 GPRESSURE: 43865500 -353.136 258.4 4.95183 136.714 -354.297 -32.5548 -2.07835 80.0809 287.972 PRESSAVG: 43865500 17.2119 36.12 -25.5971 36.12 2.59884 13.9222 -25.5971 13.9222 -3.68581 GPRESSAVG: 43865500 17.9176 37.8429 -25.7198 34.7327 1.44176 14.1601 -23.6982 14.001 -1.71827 TIMING: 43865500 CPU: 24941.7, 0.00840669/step Wall: 24941.7, 0.00840668/step, 14.3252 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43865500 1859.5280 10323.8642 6808.1588 82.6231 -67729.1983 -609.0475 0.0000 0.0000 22152.5842 -27111.4875 313.0494 -49264.0717 -26939.6955 310.2591 -175.7025 -139.8202 311405.5443 5.3750 5.8804 LDB: ============= START OF LOAD BALANCING ============== 24947.3 LDB: ============== END OF LOAD BALANCING =============== 24947.3 LDB: =============== DONE WITH MIGRATION ================ 24947.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24947.6 LDB: Largest compute 952 load 0.042386 is 14.3% of average load 0.295516 LDB: Average compute 0.010181 is 3.4% of average load 0.295516 LDB: TIME 24947.6 LOAD: AVG 0.295516 MAX 0.326698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24947.6 LOAD: AVG 0.295516 MAX 0.326698 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24947.6 LOAD: AVG 0.295516 MAX 0.311538 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24947.6 LDB: =============== DONE WITH MIGRATION ================ 24947.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43866000 802.317 348.603 -184.396 348.603 -379.534 -367.445 -184.396 -367.445 453.741 GPRESSURE: 43866000 846.424 337.014 -135.911 281.174 -282.595 -298.171 -55.6931 -403.274 335.604 PRESSAVG: 43866000 40.2754 -0.671445 7.55155 -0.671445 -37.7589 10.6781 7.55155 10.6781 1.53116 GPRESSAVG: 43866000 39.7559 -0.225799 11.2025 1.49658 -37.885 11.4067 5.98067 9.91469 0.293851 TIMING: 43866000 CPU: 24945.9, 0.00837192/step Wall: 24945.9, 0.00837192/step, 14.2648 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43866000 1854.0900 10240.3367 6822.2524 91.2519 -67644.5537 -636.7076 0.0000 0.0000 21986.2224 -27287.1080 310.6984 -49273.3304 -27111.0013 310.1558 292.1751 299.8111 310793.9672 1.3492 0.7216 PRESSURE: 43866500 -590.652 20.8885 33.7903 20.8885 11.3308 -206.527 33.7903 -206.527 539.165 GPRESSURE: 43866500 -498.049 70.7466 -101.993 137.466 64.2107 -134.85 176.741 -223.594 440.621 PRESSAVG: 43866500 11.6566 -22.4058 -68.2215 -22.4058 10.8453 2.418 -68.2215 2.418 -0.587263 GPRESSAVG: 43866500 12.0695 -22.8404 -67.2623 -21.6758 9.94252 0.3792 -68.2407 3.7489 -2.33613 TIMING: 43866500 CPU: 24950, 0.00833059/step Wall: 24950, 0.00833059/step, 14.1932 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43866500 1870.5997 10392.0097 6804.8560 67.3424 -67706.3648 -632.6951 0.0000 0.0000 22040.7169 -27163.5353 311.4685 -49204.2522 -26990.3276 309.5484 -13.3854 2.2608 312326.8937 7.3049 6.5586 PRESSURE: 43867000 -525.297 -291.756 286.576 -291.756 -67.6713 -215.271 286.576 -215.271 -147.89 GPRESSURE: 43867000 -368.383 -92.2735 461.533 -290.738 -139.139 -99.7801 197.899 -150.889 -116.234 PRESSAVG: 43867000 -26.5725 17.8888 17.9845 17.8888 -10.5911 68.5114 17.9845 68.5114 12.2259 GPRESSAVG: 43867000 -26.4334 17.099 18.8564 15.6923 -10.7863 68.7064 18.3554 70.1 12.4934 TIMING: 43867000 CPU: 24954.2, 0.00832053/step Wall: 24954.2, 0.00832053/step, 14.175 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43867000 1884.8225 10373.6051 6848.0764 88.7774 -67497.9018 -841.2946 0.0000 0.0000 21891.9588 -27251.9563 309.3663 -49143.9150 -27087.2562 310.5801 -246.9529 -207.9189 312248.3367 -8.3126 -8.2421 PRESSURE: 43867500 48.1348 29.0291 107.178 29.0291 -641.349 -5.95294 107.178 -5.95294 470.718 GPRESSURE: 43867500 -3.25366 -84.9285 -28.6683 -93.7701 -429.133 22.1978 -27.661 -8.30983 348.638 PRESSAVG: 43867500 5.17314 -17.764 19.2741 -17.764 5.90342 63.4087 19.2741 63.4087 20.2912 GPRESSAVG: 43867500 8.04242 -18.7301 16.5832 -16.2292 6.29822 62.3495 19.3289 63.3032 19.2385 TIMING: 43867500 CPU: 24958.4, 0.00841115/step Wall: 24958.4, 0.00841115/step, 14.3282 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43867500 1846.3471 10245.4773 6820.1365 91.5819 -67577.6047 -683.5960 0.0000 0.0000 21961.7993 -27295.8586 310.3533 -49257.6579 -27121.3249 310.2338 -40.8321 -27.9165 311750.1250 10.4559 11.1930 LDB: ============= START OF LOAD BALANCING ============== 24960.6 LDB: ============== END OF LOAD BALANCING =============== 24960.6 LDB: =============== DONE WITH MIGRATION ================ 24960.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24961 LDB: Largest compute 754 load 0.040556 is 13.7% of average load 0.295535 LDB: Average compute 0.010182 is 3.4% of average load 0.295535 LDB: TIME 24961 LOAD: AVG 0.295535 MAX 0.318005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24961 LOAD: AVG 0.295535 MAX 0.318005 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24961 LOAD: AVG 0.295535 MAX 0.311659 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24961 LDB: =============== DONE WITH MIGRATION ================ 24961 Info: useSync: 1 useProxySync: 0 PRESSURE: 43868000 391.155 -151.101 31.4499 -151.101 272.26 -81.2673 31.4499 -81.2673 201.07 GPRESSURE: 43868000 364.59 -189.66 155.459 -159.473 332.126 -223.342 90.7833 -69.7923 169.512 PRESSAVG: 43868000 17.4401 10.4286 51.3479 10.4286 -6.88007 -5.74926 51.3479 -5.74926 -2.08957 GPRESSAVG: 43868000 17.6683 9.92708 54.2163 11.1384 -5.8043 -5.71336 50.1788 -7.0073 -2.24297 TIMING: 43868000 CPU: 24962.6, 0.00843577/step Wall: 24962.6, 0.00843577/step, 14.3689 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43868000 1814.8146 10318.8154 6832.0086 94.0223 -67750.5652 -776.5339 0.0000 0.0000 22037.0319 -27430.4065 311.4164 -49467.4383 -27255.1274 309.3836 288.1616 288.7423 311250.0628 2.8235 3.2070 PRESSURE: 43868500 -162.964 -199.537 349.035 -199.537 338.298 198.358 349.035 198.358 -385.533 GPRESSURE: 43868500 7.82825 -228.786 326.903 -153.562 250.556 168.959 280.308 148.063 -388.331 PRESSAVG: 43868500 50.698 53.954 -15.2753 53.954 -8.21309 49.2315 -15.2753 49.2315 -10.2478 GPRESSAVG: 43868500 49.3932 56.2169 -16.4802 53.4909 -9.99876 50.0871 -14.5835 49.8973 -10.7289 TIMING: 43868500 CPU: 24966.8, 0.00834521/step Wall: 24966.8, 0.0083452/step, 14.2135 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43868500 1853.5285 10275.3568 6896.3848 86.2827 -67440.3810 -688.4923 0.0000 0.0000 21935.2939 -27082.0266 309.9787 -49017.3205 -26907.6035 310.1921 -70.0664 -43.3155 311919.3954 10.7457 9.5552 PRESSURE: 43869000 82.7763 -129.303 220.261 -129.303 -144.131 -496.458 220.261 -496.458 320.601 GPRESSURE: 43869000 92.5208 68.3245 129.218 18.0601 -107.376 -351.183 307.952 -188.626 338.692 PRESSAVG: 43869000 0.627057 24.0502 -62.2934 24.0502 -21.9148 -58.1464 -62.2934 -58.1464 -9.2575 GPRESSAVG: 43869000 -0.0107914 26.5805 -62.6604 24.0695 -21.9988 -57.1728 -59.3591 -59.1404 -10.658 TIMING: 43869000 CPU: 24971, 0.0083652/step Wall: 24971, 0.0083652/step, 14.2464 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43869000 1873.7933 10409.3219 6809.6495 85.3637 -67662.6154 -688.9735 0.0000 0.0000 21792.2551 -27381.2054 307.9574 -49173.4606 -27210.9523 310.2138 86.4151 107.9454 311502.8317 -10.1817 -10.8892 LDB: ============= START OF LOAD BALANCING ============== 24974 LDB: ============== END OF LOAD BALANCING =============== 24974 LDB: =============== DONE WITH MIGRATION ================ 24974.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24974.4 LDB: Largest compute 754 load 0.039375 is 13.3% of average load 0.295786 LDB: Average compute 0.010169 is 3.4% of average load 0.295786 LDB: TIME 24974.4 LOAD: AVG 0.295786 MAX 0.316696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24974.4 LOAD: AVG 0.295786 MAX 0.316696 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24974.4 LOAD: AVG 0.295786 MAX 0.31192 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24974.4 LDB: =============== DONE WITH MIGRATION ================ 24974.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43869500 558.964 -45.9205 692.935 -45.9205 433.315 37.7727 692.935 37.7727 69.1016 GPRESSURE: 43869500 677.213 -178.204 499.23 -6.94389 491.461 47.9339 604.652 -22.3091 -25.9428 PRESSAVG: 43869500 42.5374 26.5603 6.06384 26.5603 -98.3672 32.6688 6.06384 32.6688 -17.4125 GPRESSAVG: 43869500 41.6995 24.8425 5.9785 26.7206 -99.5826 32.5696 4.68633 32.1244 -15.9619 TIMING: 43869500 CPU: 24975.2, 0.00841526/step Wall: 24975.2, 0.00841526/step, 14.3305 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43869500 1890.6756 10453.5230 6805.5814 90.9866 -68018.7446 -539.2865 0.0000 0.0000 21846.1098 -27471.1548 308.7184 -49317.2646 -27303.4689 309.5712 353.7938 380.9104 310591.5565 -24.4141 -24.6150 WRITING COORDINATES TO DCD FILE AT STEP 43870000 WRITING COORDINATES TO RESTART FILE AT STEP 43870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43870000 112.97 -276.938 224.387 -276.938 -496.779 173.612 224.387 173.612 -18.0392 GPRESSURE: 43870000 112.004 -77.5338 233.825 -274.021 -434.429 101.334 -24.3857 -107.816 -15.4218 PRESSAVG: 43870000 33.6401 -3.44721 -27.1904 -3.44721 -78.3372 0.67529 -27.1904 0.67529 -31.2754 GPRESSAVG: 43870000 32.0611 -3.58974 -27.9477 -2.9058 -76.118 -0.558797 -27.5932 0.957816 -29.8885 TIMING: 43870000 CPU: 24979.4, 0.00838077/step Wall: 24979.4, 0.00838077/step, 14.2706 hours remaining, 3845.269531 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: 43870000 1860.4599 10393.7617 6821.3638 71.3887 -67737.9142 -581.1231 0.0000 0.0000 21857.4392 -27314.6239 308.8785 -49172.0631 -27133.3269 309.3486 -133.9495 -112.6157 311673.3265 -25.3242 -24.6485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43870000 PRESSURE: 43870500 -200.535 16.5397 -125.58 16.5397 388.308 -374.058 -125.58 -374.058 499.54 GPRESSURE: 43870500 -41.6215 -15.9662 -60.5888 151.376 292.374 -304.389 15.4226 -305.867 514.87 PRESSAVG: 43870500 -33.5156 -63.2162 -27.1448 -63.2162 -35.7671 29.9302 -27.1448 29.9302 -36.4755 GPRESSAVG: 43870500 -33.0701 -62.172 -24.9457 -65.0035 -35.6546 30.0702 -26.8501 32.2667 -35.6384 TIMING: 43870500 CPU: 24983.5, 0.00833099/step Wall: 24983.5, 0.00833099/step, 14.1847 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43870500 1911.4033 10278.5914 6820.5112 85.9052 -67819.2825 -408.9629 0.0000 0.0000 22115.9893 -27015.8450 312.5322 -49131.8343 -26831.3403 310.8228 229.1044 255.2074 311539.0052 -35.2527 -34.7877 LDB: ============= START OF LOAD BALANCING ============== 24987.5 LDB: ============== END OF LOAD BALANCING =============== 24987.5 LDB: =============== DONE WITH MIGRATION ================ 24987.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24987.8 LDB: Largest compute 754 load 0.037451 is 12.6% of average load 0.296172 LDB: Average compute 0.010224 is 3.5% of average load 0.296172 LDB: TIME 24987.8 LOAD: AVG 0.296172 MAX 0.323308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 24987.8 LOAD: AVG 0.296172 MAX 0.323308 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 24987.8 LOAD: AVG 0.296172 MAX 0.311937 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 24987.8 LDB: =============== DONE WITH MIGRATION ================ 24987.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43871000 -371.263 -109.926 -50.4078 -109.926 276.801 47.806 -50.4078 47.806 -59.8088 GPRESSURE: 43871000 -407.731 -94.589 14.0782 -83.8675 208.704 42.3378 -113.061 -128.952 67.7977 PRESSAVG: 43871000 -59.3705 1.56403 -19.2563 1.56403 10.7122 8.84873 -19.2563 8.84873 22.3101 GPRESSAVG: 43871000 -59.0333 -0.301451 -18.9741 0.150063 8.68127 8.91937 -20.766 7.27242 22.3675 TIMING: 43871000 CPU: 24987.7, 0.00839684/step Wall: 24987.7, 0.00839684/step, 14.2956 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43871000 1890.3381 10480.0552 6755.1212 84.8343 -67897.3488 -536.8360 0.0000 0.0000 21886.8698 -27336.9662 309.2944 -49223.8360 -27156.7887 310.7487 -51.4236 -43.7430 310414.9604 -8.7827 -9.3282 PRESSURE: 43871500 -209.437 60.5279 -95.3787 60.5279 78.5751 255.528 -95.3787 255.528 338.912 GPRESSURE: 43871500 -25.2086 -171.083 -101.549 11.1178 9.78429 115.811 190.3 258.252 282.882 PRESSAVG: 43871500 43.2575 -58.1472 8.28119 -58.1472 -46.4044 -19.1757 8.28119 -19.1757 1.90287 GPRESSAVG: 43871500 42.4728 -58.0427 9.33357 -58.0319 -45.4565 -20.8485 9.81503 -18.1403 3.42545 TIMING: 43871500 CPU: 24991.9, 0.00834295/step Wall: 24991.9, 0.00834295/step, 14.2027 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43871500 1869.5819 10341.8882 6835.4669 87.8143 -67617.7649 -587.9726 0.0000 0.0000 22060.8696 -27010.1166 311.7533 -49070.9862 -26842.1656 311.4794 69.3498 89.1527 311451.5492 -0.4147 0.1472 PRESSURE: 43872000 -155.817 159.568 -294.791 159.568 213.156 -210.411 -294.791 -210.411 250.075 GPRESSURE: 43872000 -92.7776 48.0899 -126.836 141.51 199.642 -297.684 -209.046 -43.5201 311.935 PRESSAVG: 43872000 27.0283 -18.0348 43.8108 -18.0348 -19.5801 -79.6667 43.8108 -79.6667 2.72102 GPRESSAVG: 43872000 28.0515 -18.0723 43.4461 -19.1996 -20.1755 -79.7217 45.8238 -79.3564 2.02205 TIMING: 43872000 CPU: 24996.1, 0.00834748/step Wall: 24996.1, 0.00834748/step, 14.2093 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43872000 1895.6621 10415.3147 6850.7582 85.5568 -67872.9070 -604.1956 0.0000 0.0000 21988.0764 -27241.7345 310.7246 -49229.8108 -27066.9639 311.5180 102.4714 139.5997 310294.5929 3.3898 3.2994 LDB: ============= START OF LOAD BALANCING ============== 25000.8 LDB: ============== END OF LOAD BALANCING =============== 25000.8 LDB: =============== DONE WITH MIGRATION ================ 25000.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25001.2 LDB: Largest compute 754 load 0.039258 is 13.2% of average load 0.296395 LDB: Average compute 0.010227 is 3.5% of average load 0.296395 LDB: TIME 25001.2 LOAD: AVG 0.296395 MAX 0.320034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25001.2 LOAD: AVG 0.296395 MAX 0.320034 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25001.2 LOAD: AVG 0.296395 MAX 0.312559 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25001.2 LDB: =============== DONE WITH MIGRATION ================ 25001.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43872500 -231.305 70.0768 -83.4642 70.0768 -191.561 -117.253 -83.4642 -117.253 -260.235 GPRESSURE: 43872500 -114.509 32.3835 36.1201 -58.6058 -181.253 -79.1987 -222.796 165.945 -371.358 PRESSAVG: 43872500 20.3545 9.59886 4.38979 9.59886 9.99823 -6.82587 4.38979 -6.82587 19.9077 GPRESSAVG: 43872500 21.3089 9.04336 5.86112 11.3657 9.46846 -6.26301 1.27117 -6.46603 18.8091 TIMING: 43872500 CPU: 25000.3, 0.0083731/step Wall: 25000.3, 0.00837309/step, 14.2517 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43872500 1866.9333 10308.9276 6865.8146 91.7837 -67583.4662 -750.7201 0.0000 0.0000 21995.0872 -27205.6398 310.8237 -49200.7270 -27020.6735 310.7019 -227.7002 -222.3732 311082.6597 16.7535 16.5288 PRESSURE: 43873000 -321.79 232.519 -139.709 232.519 -258.553 -373.366 -139.709 -373.366 195.677 GPRESSURE: 43873000 -277.275 169.6 -114.422 290.287 -265.83 -424.526 -102.951 -135.375 235.876 PRESSAVG: 43873000 33.1129 30.3988 -13.7419 30.3988 -28.295 31.8708 -13.7419 31.8708 -7.94168 GPRESSAVG: 43873000 31.8833 30.1997 -12.5347 29.5287 -27.2314 31.4477 -14.1851 31.9794 -9.98542 TIMING: 43873000 CPU: 25004.4, 0.00830899/step Wall: 25004.4, 0.00830899/step, 14.1414 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43873000 1936.0356 10449.0697 6897.9974 80.5143 -67569.8794 -601.8280 0.0000 0.0000 21903.2935 -26904.7968 309.5265 -48808.0903 -26738.6992 311.7066 -128.2217 -102.4097 312704.8626 -1.0413 -1.7779 PRESSURE: 43873500 5.72741 89.7879 27.1021 89.7879 -498.356 2.60672 27.1021 2.60672 -175.798 GPRESSURE: 43873500 89.0095 60.5151 95.1364 -28.4836 -418.941 -240.307 26.5363 198.187 -241.189 PRESSAVG: 43873500 60.8105 31.043 -9.18205 31.043 -52.8302 -16.9447 -9.18205 -16.9447 -15.3371 GPRESSAVG: 43873500 61.6781 31.4391 -10.4893 32.9821 -52.0273 -16.2684 -9.70126 -15.2548 -15.9629 TIMING: 43873500 CPU: 25008.6, 0.00838087/step Wall: 25008.6, 0.00838087/step, 14.2626 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43873500 1869.0650 10503.4172 6841.6427 87.8288 -67713.2698 -620.0224 0.0000 0.0000 21934.3897 -27096.9488 309.9659 -49031.3385 -26928.5848 311.8143 -222.8088 -190.3735 312971.6194 -2.4522 -2.1040 LDB: ============= START OF LOAD BALANCING ============== 25014.2 LDB: ============== END OF LOAD BALANCING =============== 25014.2 LDB: =============== DONE WITH MIGRATION ================ 25014.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25014.5 LDB: Largest compute 754 load 0.039622 is 13.4% of average load 0.295366 LDB: Average compute 0.010180 is 3.4% of average load 0.295366 LDB: TIME 25014.5 LOAD: AVG 0.295366 MAX 0.318011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25014.6 LOAD: AVG 0.295366 MAX 0.318011 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25014.6 LOAD: AVG 0.295366 MAX 0.311525 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25014.6 LDB: =============== DONE WITH MIGRATION ================ 25014.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43874000 -412.029 202.446 -93.1031 202.446 -0.727234 -47.6272 -93.1031 -47.6272 132.617 GPRESSURE: 43874000 -420.215 172.951 -363.19 341.2 -47.5137 106.664 -50.1072 -44.6721 184.571 PRESSAVG: 43874000 61.83 23.6728 3.50376 23.6728 -66.5386 -35.7087 3.50376 -35.7087 11.2995 GPRESSAVG: 43874000 60.3682 20.9624 2.45089 23.2393 -67.3903 -37.3977 5.14844 -36.0256 10.1395 TIMING: 43874000 CPU: 25012.8, 0.00842911/step Wall: 25012.8, 0.00842911/step, 14.3435 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43874000 1853.5295 10430.2225 6860.9124 79.4843 -67757.4035 -632.8636 0.0000 0.0000 22031.2290 -27134.8893 311.3344 -49166.1183 -26959.7395 311.6711 -93.3796 -94.3858 311115.9482 2.1969 1.0391 PRESSURE: 43874500 217.408 -78.1798 -172.052 -78.1798 -76.448 -70.9007 -172.052 -70.9007 335.035 GPRESSURE: 43874500 220.343 -85.9352 -122.331 -78.3702 -170.38 -184.51 -19.3685 -37.5195 470.726 PRESSAVG: 43874500 -67.1329 38.5088 0.274306 38.5088 -1.0518 25.4921 0.274306 25.4921 -11.9054 GPRESSAVG: 43874500 -67.1562 37.7984 0.131701 40.9257 -0.96485 25.7814 -0.628471 25.0017 -12.8395 TIMING: 43874500 CPU: 25017, 0.00841606/step Wall: 25017, 0.00841606/step, 14.3202 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43874500 1905.4223 10323.9594 6862.5295 83.5589 -67435.5105 -694.5000 0.0000 0.0000 22063.5140 -26891.0264 311.7907 -48954.5404 -26723.8780 311.1158 158.6650 173.5628 311649.4233 -26.6967 -26.9869 WRITING COORDINATES TO DCD FILE AT STEP 43875000 WRITING COORDINATES TO RESTART FILE AT STEP 43875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43875000 196.937 -214.963 242.579 -214.963 -123.444 -299.116 242.579 -299.116 -412.173 GPRESSURE: 43875000 110.94 -270.516 395.417 -126.079 -77.8378 -517.46 183.057 -178.66 -296.045 PRESSAVG: 43875000 -26.161 23.2492 -37.3639 23.2492 -39.2751 -13.6264 -37.3639 -13.6264 35.785 GPRESSAVG: 43875000 -26.7992 24.6441 -36.8348 21.9 -40.1803 -15.6612 -38.0942 -11.2538 36.0422 TIMING: 43875000 CPU: 25021.2, 0.00838542/step Wall: 25021.2, 0.00838542/step, 14.2669 hours remaining, 3845.269531 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: 43875000 1921.2150 10318.5636 6892.5993 82.9364 -67716.3834 -555.8879 0.0000 0.0000 22056.2212 -27000.7358 311.6876 -49056.9570 -26827.8502 312.0149 -112.8935 -87.6474 312708.7348 -9.8837 -10.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43875000 PRESSURE: 43875500 21.7433 -105.329 263.803 -105.329 -84.5571 -129.388 263.803 -129.388 40.9744 GPRESSURE: 43875500 48.0684 -190.139 407.13 -162.915 -99.0258 -131.14 210.945 -170.284 99.2956 PRESSAVG: 43875500 93.7946 -33.7289 4.15701 -33.7289 -83.0752 -3.60259 4.15701 -3.60258 -1.64882 GPRESSAVG: 43875500 96.6224 -35.364 3.72468 -31.1987 -82.2084 -2.3469 7.46892 -6.4748 -1.26453 TIMING: 43875500 CPU: 25025.4, 0.00834104/step Wall: 25025.4, 0.00834104/step, 14.1902 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43875500 1829.2764 10277.6447 6849.0301 86.8901 -67711.4968 -611.0607 0.0000 0.0000 22001.7940 -27277.9222 310.9185 -49279.7162 -27104.1077 309.8720 -7.2798 16.1127 312779.5053 3.0235 4.3832 LDB: ============= START OF LOAD BALANCING ============== 25027.6 LDB: ============== END OF LOAD BALANCING =============== 25027.6 LDB: =============== DONE WITH MIGRATION ================ 25027.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25028 LDB: Largest compute 754 load 0.036672 is 12.4% of average load 0.294925 LDB: Average compute 0.010139 is 3.4% of average load 0.294925 LDB: TIME 25028 LOAD: AVG 0.294925 MAX 0.32365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25028 LOAD: AVG 0.294925 MAX 0.32365 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25028 LOAD: AVG 0.294925 MAX 0.310939 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25028 LDB: =============== DONE WITH MIGRATION ================ 25028 Info: useSync: 1 useProxySync: 0 PRESSURE: 43876000 351.857 -60.1313 149.457 -60.1313 351.512 136.04 149.457 136.04 -242.38 GPRESSURE: 43876000 312.114 -23.5816 146.01 -102.25 375.555 88.2254 241.324 -27.1717 -187.988 PRESSAVG: 43876000 10.6581 -25.9984 -7.28561 -25.9984 -66.1711 -20.3042 -7.28561 -20.3042 19.0018 GPRESSAVG: 43876000 8.03359 -26.7753 -5.69665 -27.9286 -66.1861 -20.1587 -7.90355 -22.4598 20.1893 TIMING: 43876000 CPU: 25029.6, 0.00834241/step Wall: 25029.6, 0.00834241/step, 14.1914 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43876000 1904.8603 10407.1029 6862.7545 89.7145 -67529.9712 -637.3633 0.0000 0.0000 22136.6737 -26766.2285 312.8245 -48902.9022 -26589.7901 311.8222 153.6631 166.5605 311461.2698 -12.1704 -12.6544 PRESSURE: 43876500 762.52 -192.455 -185.888 -192.455 558.365 118.231 -185.888 118.231 891.73 GPRESSURE: 43876500 828.065 -147.457 -237.149 -168.955 505.903 109.411 -507.738 146.223 898.925 PRESSAVG: 43876500 -14.014 -5.35575 29.2979 -5.35575 3.49793 35.6581 29.2979 35.6581 17.5182 GPRESSAVG: 43876500 -14.9757 -6.25286 29.334 -3.52503 1.91726 37.8644 31.218 35.0359 17.7562 TIMING: 43876500 CPU: 25033.8, 0.00836438/step Wall: 25033.8, 0.00836438/step, 14.2276 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43876500 1804.3203 10429.3180 6835.7049 73.1086 -67726.3081 -451.2065 0.0000 0.0000 22082.8770 -26952.1858 312.0643 -49035.0628 -26775.1277 312.6969 737.5386 744.2975 310954.7208 2.3341 1.5659 PRESSURE: 43877000 -244.77 127.704 28.7083 127.704 -645.892 163.817 28.7083 163.817 -553.171 GPRESSURE: 43877000 -222.974 203.466 22.5485 29.4806 -725.753 200.387 209.774 179.844 -398.458 PRESSAVG: 43877000 -50.7419 21.0582 12.4005 21.0582 -1.95132 19.4955 12.4005 19.4955 -29.3842 GPRESSAVG: 43877000 -51.2366 22.7281 11.7309 17.473 -1.35802 20.2182 15.4745 21.4854 -29.4559 TIMING: 43877000 CPU: 25038, 0.00842664/step Wall: 25038, 0.00842664/step, 14.3323 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43877000 1886.3744 10361.9212 6861.7360 104.3745 -67386.3264 -829.8623 0.0000 0.0000 22042.9750 -26958.8076 311.5004 -49001.7826 -26778.2470 311.7155 -481.2777 -449.0619 312394.6570 -27.3591 -27.3502 LDB: ============= START OF LOAD BALANCING ============== 25041 LDB: ============== END OF LOAD BALANCING =============== 25041 LDB: =============== DONE WITH MIGRATION ================ 25041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25041.4 LDB: Largest compute 754 load 0.044095 is 14.9% of average load 0.295522 LDB: Average compute 0.010189 is 3.4% of average load 0.295522 LDB: TIME 25041.4 LOAD: AVG 0.295522 MAX 0.328491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25041.4 LOAD: AVG 0.295522 MAX 0.328491 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25041.4 LOAD: AVG 0.295522 MAX 0.311246 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25041.4 LDB: =============== DONE WITH MIGRATION ================ 25041.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43877500 330.911 -490.902 369.894 -490.902 129.812 157.48 369.894 157.48 3.49081 GPRESSURE: 43877500 364.526 -421.765 407.44 -330.484 185.598 259.712 351.722 -5.63172 -64.0959 PRESSAVG: 43877500 27.8662 51.4948 -22.9731 51.4948 -25.9788 -18.238 -22.9731 -18.238 22.1066 GPRESSAVG: 43877500 28.7806 51.6338 -20.7593 53.3279 -25.7157 -17.8146 -25.5643 -18.9478 21.6019 TIMING: 43877500 CPU: 25042.2, 0.00845338/step Wall: 25042.2, 0.00845338/step, 14.3766 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43877500 1881.8055 10373.2247 6907.7439 83.3696 -67772.2347 -581.5285 0.0000 0.0000 21879.8932 -27227.7264 309.1958 -49107.6196 -27057.8792 311.0305 154.7379 162.0093 310961.4383 7.9980 8.2223 PRESSURE: 43878000 498.857 -56.682 -237.48 -56.682 -447.415 636.717 -237.48 636.717 33.738 GPRESSURE: 43878000 476.274 -38.75 -255.727 -93.0919 -289.587 513.341 -201.02 484.853 36.2825 PRESSAVG: 43878000 -0.634612 31.3795 -19.2805 31.3795 42.6016 77.8369 -19.2805 77.8369 29.1729 GPRESSAVG: 43878000 -0.407204 33.078 -21.2043 31.6526 42.8947 77.1825 -19.861 77.9633 30.3969 TIMING: 43878000 CPU: 25046.4, 0.00835701/step Wall: 25046.4, 0.00835701/step, 14.2116 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43878000 1854.3091 10283.9290 6815.5140 74.8699 -67787.8520 -537.8743 0.0000 0.0000 22052.7883 -27244.3161 311.6391 -49297.1044 -27068.3878 310.3900 28.3931 74.3232 311329.7813 23.7133 24.2948 PRESSURE: 43878500 82.4049 -1.09936 -628.622 -1.09936 480.894 -110.137 -628.622 -110.137 280.183 GPRESSURE: 43878500 -30.1591 -3.49766 -493.767 86.0526 518.579 -58.6128 -566.696 -165.459 441.42 PRESSAVG: 43878500 -75.6772 34.2841 17.1071 34.2841 71.0661 19.8245 17.1071 19.8245 25.912 GPRESSAVG: 43878500 -75.3848 32.5834 17.7184 33.6591 67.0381 20.5466 14.9632 18.3203 26.5707 TIMING: 43878500 CPU: 25050.6, 0.00838921/step Wall: 25050.6, 0.00838921/step, 14.2652 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43878500 1888.3563 10289.7815 6817.4033 84.5272 -67943.0895 -470.9585 0.0000 0.0000 22065.2071 -27268.7727 311.8146 -49333.9798 -27091.9146 311.6176 281.1604 309.9466 310349.6733 7.1003 6.0746 LDB: ============= START OF LOAD BALANCING ============== 25054.5 LDB: ============== END OF LOAD BALANCING =============== 25054.5 LDB: =============== DONE WITH MIGRATION ================ 25054.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25054.8 LDB: Largest compute 754 load 0.043069 is 14.6% of average load 0.295669 LDB: Average compute 0.010196 is 3.4% of average load 0.295669 LDB: TIME 25054.8 LOAD: AVG 0.295669 MAX 0.320924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25054.8 LOAD: AVG 0.295669 MAX 0.320924 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25054.8 LOAD: AVG 0.295669 MAX 0.31178 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25054.8 LDB: =============== DONE WITH MIGRATION ================ 25054.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43879000 -227.207 -68.9048 225.634 -68.9048 -96.6716 -104.948 225.634 -104.948 -137.029 GPRESSURE: 43879000 -164.873 -198.387 236.28 28.6477 -193.268 -253.8 356.923 32.2687 -111.034 PRESSAVG: 43879000 -23.8821 30.944 -9.0931 30.944 84.9206 -67.574 -9.0931 -67.574 -3.24125 GPRESSAVG: 43879000 -26.2091 33.4209 -8.33394 32.2189 84.1686 -66.0912 -8.23311 -66.4964 -2.96807 TIMING: 43879000 CPU: 25054.8, 0.00843318/step Wall: 25054.8, 0.00843318/step, 14.3388 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43879000 1860.3518 10464.0427 6859.6946 77.6758 -67905.8581 -608.4978 0.0000 0.0000 21773.0551 -27479.5359 307.6860 -49252.5909 -27314.5467 309.7210 -153.6359 -156.3916 311269.6039 19.2658 18.3305 PRESSURE: 43879500 161.098 -199.224 -325.741 -199.224 -367.412 -71.9644 -325.741 -71.9644 171.63 GPRESSURE: 43879500 107.063 -77.9628 -232.981 -165.673 -276.291 -4.54397 -264.783 -32.0645 227.62 PRESSAVG: 43879500 66.3352 -56.4408 14.1648 -56.4408 -30.3626 10.9223 14.1648 10.9223 -1.14137 GPRESSAVG: 43879500 67.4995 -56.42 15.3168 -57.4975 -30.2441 11.4612 12.3476 9.88336 -1.36502 TIMING: 43879500 CPU: 25059, 0.00834816/step Wall: 25059, 0.00834816/step, 14.193 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43879500 1853.2834 10308.4679 6802.7502 69.8979 -67804.2293 -642.2385 0.0000 0.0000 21980.1474 -27431.9210 310.6126 -49412.0684 -27246.0576 310.1746 -11.5613 19.4639 310255.5408 11.6104 11.9635 WRITING COORDINATES TO DCD FILE AT STEP 43880000 WRITING COORDINATES TO RESTART FILE AT STEP 43880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43880000 -266.148 -94.492 -46.2607 -94.492 131.769 -306.328 -46.2607 -306.328 215.181 GPRESSURE: 43880000 -183.996 -64.3814 -19.3563 123.853 96.5448 -259.409 11.4489 -257.933 189.19 PRESSAVG: 43880000 -10.8175 8.89268 -17.9032 8.89268 -32.2068 40.313 -17.9032 40.313 -5.65132 GPRESSAVG: 43880000 -8.32644 9.29767 -17.4912 8.16311 -33.033 40.4248 -19.2887 42.4631 -6.43738 TIMING: 43880000 CPU: 25063.2, 0.00839631/step Wall: 25063.2, 0.00839631/step, 14.2737 hours remaining, 3845.269531 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: 43880000 1888.2898 10449.8742 6852.7823 64.2274 -67822.7916 -536.8251 0.0000 0.0000 21763.0450 -27341.3981 307.5446 -49104.4431 -27182.2315 310.1817 26.9341 33.9130 312381.7918 -16.2252 -15.9323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43880000 LDB: ============= START OF LOAD BALANCING ============== 25067.9 LDB: ============== END OF LOAD BALANCING =============== 25067.9 LDB: =============== DONE WITH MIGRATION ================ 25067.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25068.3 LDB: Largest compute 754 load 0.038486 is 13.0% of average load 0.296533 LDB: Average compute 0.010238 is 3.5% of average load 0.296533 LDB: TIME 25068.3 LOAD: AVG 0.296533 MAX 0.323156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25068.3 LOAD: AVG 0.296533 MAX 0.323156 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25068.3 LOAD: AVG 0.296533 MAX 0.312647 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25068.3 LDB: =============== DONE WITH MIGRATION ================ 25068.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43880500 -333.433 361.852 -329.791 361.852 -94.2942 -652.197 -329.791 -652.197 253.045 GPRESSURE: 43880500 -303.309 161.061 -211.646 314.822 -35.5557 -634.401 -125.762 -542.452 204.576 PRESSAVG: 43880500 71.1194 58.5825 -36.0384 58.5825 -105.216 1.99582 -36.0384 1.99582 11.04 GPRESSAVG: 43880500 69.9094 58.5004 -36.4906 57.7687 -104.356 4.12609 -35.7727 1.0773 10.0975 TIMING: 43880500 CPU: 25067.4, 0.00841042/step Wall: 25067.4, 0.00841042/step, 14.2965 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43880500 1927.4584 10407.9384 6816.0898 87.6504 -67817.9575 -618.4323 0.0000 0.0000 21789.6667 -27407.5861 307.9208 -49197.2528 -27246.0590 309.3798 -58.2273 -44.7628 310740.4472 -7.6856 -8.1162 PRESSURE: 43881000 172.242 94.4821 -282.772 94.4821 61.4164 -242.019 -282.772 -242.019 -183.676 GPRESSURE: 43881000 13.7685 321.744 -116.116 105.803 229.2 -288.35 -397.872 -138.913 -168.633 PRESSAVG: 43881000 5.26726 62.3179 -0.171192 62.3179 12.5857 17.6397 -0.171192 17.6397 17.8862 GPRESSAVG: 43881000 5.39256 62.8318 -0.100339 63.5277 12.7982 18.1714 0.803541 19.1226 18.4388 TIMING: 43881000 CPU: 25071.6, 0.0083787/step Wall: 25071.6, 0.0083787/step, 14.2415 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43881000 1865.0258 10304.5255 6787.0027 94.1150 -67704.1448 -734.1919 0.0000 0.0000 22096.7092 -27290.9585 312.2598 -49387.6677 -27111.7997 309.9556 16.6606 24.7784 309721.4787 11.9130 12.2098 PRESSURE: 43881500 -298.984 -6.69675 -116.466 -6.69675 -232.492 11.8202 -116.466 11.8202 45.5612 GPRESSURE: 43881500 -290.483 88.1092 -240.759 130.081 -312.436 -77.5424 -91.0701 -171.827 206.524 PRESSAVG: 43881500 22.7121 52.9477 -52.5817 52.9477 2.00767 10.2726 -52.5817 10.2726 17.3712 GPRESSAVG: 43881500 20.9784 51.349 -53.6512 56.0608 2.13878 11.7813 -52.2765 11.2389 16.6935 TIMING: 43881500 CPU: 25075.8, 0.00847534/step Wall: 25075.8, 0.00847534/step, 14.4045 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43881500 1871.7879 10430.8394 6879.4587 91.8475 -67707.1111 -703.8736 0.0000 0.0000 21968.9104 -27168.1407 310.4538 -49137.0512 -26992.8000 310.4238 -161.9716 -132.1316 310213.2803 14.0303 13.2703 LDB: ============= START OF LOAD BALANCING ============== 25081.4 LDB: ============== END OF LOAD BALANCING =============== 25081.4 LDB: =============== DONE WITH MIGRATION ================ 25081.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25081.8 LDB: Largest compute 754 load 0.042923 is 14.5% of average load 0.296422 LDB: Average compute 0.010237 is 3.5% of average load 0.296422 LDB: TIME 25081.8 LOAD: AVG 0.296422 MAX 0.332201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25081.8 LOAD: AVG 0.296422 MAX 0.332201 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25081.8 LOAD: AVG 0.296422 MAX 0.31264 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25081.8 LDB: =============== DONE WITH MIGRATION ================ 25081.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43882000 -111.224 -249.46 160.08 -249.46 -298.003 -218.728 160.08 -218.728 -304.672 GPRESSURE: 43882000 -27.2399 -100.666 128.737 -168.121 -343.519 -76.26 81.8912 -245.632 -387.556 PRESSAVG: 43882000 17.7627 45.2243 -55.1581 45.2243 -14.8895 -48.8309 -55.1581 -48.8309 -10.5664 GPRESSAVG: 43882000 17.9208 45.5093 -54.8911 44.6436 -15.9826 -49.1583 -55.1904 -50.8382 -9.99456 TIMING: 43882000 CPU: 25080, 0.00849181/step Wall: 25080, 0.00849181/step, 14.4314 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43882000 1855.8385 10347.1299 6778.3704 89.9316 -67768.1531 -663.6478 0.0000 0.0000 21866.4764 -27494.0540 309.0062 -49360.5304 -27324.8519 310.1062 -237.9661 -252.7718 310753.9216 -2.5644 -2.6854 PRESSURE: 43882500 -552.876 306.942 -165.319 306.942 -248.509 200.32 -165.319 200.32 -347.159 GPRESSURE: 43882500 -330.589 365.535 -92.4293 514.187 -365.084 -18.1733 -203.031 187.911 -319.607 PRESSAVG: 43882500 40.1616 16.0071 -51.5541 16.0071 -33.3943 0.202612 -51.5541 0.202612 -13.9609 GPRESSAVG: 43882500 40.0407 18.7911 -51.029 15.642 -31.9031 -0.518747 -50.4559 1.16901 -14.7435 TIMING: 43882500 CPU: 25084.2, 0.00833405/step Wall: 25084.2, 0.00833405/step, 14.1621 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43882500 1854.6923 10273.9374 6758.7469 81.1316 -67676.2270 -753.7976 0.0000 0.0000 22128.1148 -27333.4017 312.7036 -49461.5165 -27151.0361 309.9693 -382.8478 -338.4267 309912.3094 -2.3979 -2.2020 PRESSURE: 43883000 486.689 -87.2268 -39.2591 -87.2268 85.16 222.628 -39.2591 222.628 793.402 GPRESSURE: 43883000 711.992 -89.3996 -38.4369 -16.1079 79.2916 219.108 9.60998 156.831 578.695 PRESSAVG: 43883000 69.3008 78.5788 -36.6086 78.5788 -64.029 30.8895 -36.6086 30.8895 -12.6684 GPRESSAVG: 43883000 70.0235 79.0878 -37.908 78.7824 -63.2171 31.4565 -33.8067 29.745 -11.0273 TIMING: 43883000 CPU: 25088.4, 0.00837588/step Wall: 25088.4, 0.00837588/step, 14.232 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43883000 1855.9508 10443.0030 6792.5635 94.5772 -67603.0056 -665.6117 0.0000 0.0000 21929.5884 -27152.9343 309.8981 -49082.5227 -26981.1231 310.4671 455.0837 456.6593 309856.2525 -2.4655 -1.4070 PRESSURE: 43883500 -434.463 -80.945 -90.652 -80.945 141.873 455.625 -90.652 455.625 -553.056 GPRESSURE: 43883500 -515.715 -179.947 142.846 -107.575 315.27 432.842 92.3566 332.812 -603.601 PRESSAVG: 43883500 105.663 21.5737 -42.4071 21.5737 -31.3506 11.2667 -42.4071 11.2667 27.1649 GPRESSAVG: 43883500 103.773 19.9808 -42.097 22.7644 -31.8502 11.0378 -42.0684 10.7215 27.0747 TIMING: 43883500 CPU: 25092.6, 0.00837822/step Wall: 25092.6, 0.00837822/step, 14.2348 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43883500 1867.6935 10424.7031 6832.5453 79.4733 -67781.9941 -787.9447 0.0000 0.0000 21853.9983 -27511.5253 308.8299 -49365.5236 -27338.9813 310.1685 -281.8820 -268.0154 310657.8329 33.8259 32.9992 LDB: ============= START OF LOAD BALANCING ============== 25094.8 LDB: ============== END OF LOAD BALANCING =============== 25094.8 LDB: =============== DONE WITH MIGRATION ================ 25094.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25095.1 LDB: Largest compute 754 load 0.042410 is 14.3% of average load 0.296354 LDB: Average compute 0.010218 is 3.4% of average load 0.296354 LDB: TIME 25095.2 LOAD: AVG 0.296354 MAX 0.318362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25095.2 LOAD: AVG 0.296354 MAX 0.318362 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25095.2 LOAD: AVG 0.296354 MAX 0.312144 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25095.2 LDB: =============== DONE WITH MIGRATION ================ 25095.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43884000 -143.332 7.00659 -44.968 7.00659 -13.0739 81.3794 -44.968 81.3794 261.972 GPRESSURE: 43884000 -38.5444 -10.4645 19.0918 -82.0105 160.678 -39.4518 -7.83176 77.5326 81.8463 PRESSAVG: 43884000 -58.9789 16.1423 -73.6858 16.1423 19.8817 -49.8029 -73.6858 -49.8029 -10.6839 GPRESSAVG: 43884000 -57.3966 14.2918 -74.3339 14.67 20.3553 -52.4695 -74.019 -49.0307 -11.9554 TIMING: 43884000 CPU: 25096.8, 0.00836843/step Wall: 25096.8, 0.00836843/step, 14.217 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43884000 1844.8800 10357.6849 6802.0514 91.6116 -67421.1031 -829.0583 0.0000 0.0000 21972.1220 -27181.8117 310.4992 -49153.9337 -27016.6931 310.7297 35.1886 67.9932 310270.2000 -16.5937 -16.3322 PRESSURE: 43884500 20.9946 92.6543 -97.8287 92.6543 -556.828 -325.585 -97.8287 -325.585 -440.692 GPRESSURE: 43884500 45.2191 190.841 -50.2709 33.0521 -489.033 -195.092 -261.871 -150.892 -462.727 PRESSAVG: 43884500 26.8203 19.3768 -32.5796 19.3768 -8.12595 -37.9721 -32.5796 -37.9721 -8.0444 GPRESSAVG: 43884500 26.0957 19.4346 -32.384 20.3134 -6.86544 -37.1514 -34.1011 -35.8183 -6.6175 TIMING: 43884500 CPU: 25100.9, 0.008324/step Wall: 25100.9, 0.008324/step, 14.1404 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43884500 1881.9968 10434.5433 6823.9127 80.1596 -67665.8702 -699.5008 0.0000 0.0000 22082.9085 -27061.8501 312.0647 -49144.7586 -26897.0730 311.5212 -325.5085 -302.1802 311325.9784 3.5500 4.2042 WRITING COORDINATES TO DCD FILE AT STEP 43885000 WRITING COORDINATES TO RESTART FILE AT STEP 43885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43885000 214.196 12.0019 116.081 12.0019 -691.925 197.64 116.081 197.64 592.485 GPRESSURE: 43885000 113.117 198.072 43.0247 27.9308 -531.301 176.057 74.125 5.9929 529.301 PRESSAVG: 43885000 -29.0264 3.68368 -40.2964 3.68368 12.3021 -36.1463 -40.2964 -36.1463 0.313105 GPRESSAVG: 43885000 -27.7187 2.19042 -39.8675 4.40751 12.646 -36.3254 -38.9775 -39.4256 0.848243 TIMING: 43885000 CPU: 25105.2, 0.00844325/step Wall: 25105.2, 0.00844325/step, 14.3418 hours remaining, 3845.269531 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: 43885000 1884.8687 10399.7368 6827.3237 83.4270 -67694.3102 -675.0434 0.0000 0.0000 21886.5608 -27287.4364 309.2900 -49173.9972 -27116.1434 311.8387 38.2522 37.0389 310812.5321 -5.4704 -4.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43885000 LDB: ============= START OF LOAD BALANCING ============== 25108.2 LDB: ============== END OF LOAD BALANCING =============== 25108.2 LDB: =============== DONE WITH MIGRATION ================ 25108.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25108.6 LDB: Largest compute 754 load 0.042505 is 14.3% of average load 0.296427 LDB: Average compute 0.010216 is 3.4% of average load 0.296427 LDB: TIME 25108.6 LOAD: AVG 0.296427 MAX 0.319964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25108.6 LOAD: AVG 0.296427 MAX 0.319964 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25108.6 LOAD: AVG 0.296427 MAX 0.312518 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25108.6 LDB: =============== DONE WITH MIGRATION ================ 25108.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43885500 298.93 191.697 -121.403 191.697 242.743 10.2425 -121.403 10.2425 237.26 GPRESSURE: 43885500 323.768 218.891 -115.413 157.532 273.14 -101.012 87.8571 -20.7368 123.799 PRESSAVG: 43885500 1.83676 53.6108 30.7354 53.6108 -62.8503 -3.74989 30.7354 -3.74989 23.0389 GPRESSAVG: 43885500 2.69051 55.6572 32.7067 52.3656 -64.6347 -4.45795 30.7973 -2.73947 22.1836 TIMING: 43885500 CPU: 25109.3, 0.00836098/step Wall: 25109.3, 0.00836098/step, 14.2009 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43885500 1887.0387 10392.6451 6839.2666 85.8756 -67999.2678 -506.2178 0.0000 0.0000 22071.6610 -27228.9986 311.9058 -49300.6596 -27055.0842 310.6650 259.6445 240.2357 311001.1207 -12.6582 -13.2535 PRESSURE: 43886000 348.768 441.833 -304.783 441.833 1019.32 -185.185 -304.783 -185.185 405.761 GPRESSURE: 43886000 519.197 444.734 -240.585 357.697 927.315 -92.3847 -165.514 -211.031 395.06 PRESSAVG: 43886000 17.8818 17.4669 -43.4354 17.4669 -3.48192 -57.8957 -43.4354 -57.8957 -5.34745 GPRESSAVG: 43886000 17.7532 15.8665 -45.3445 18.3552 -5.10962 -57.0103 -43.5565 -58.335 -4.82261 TIMING: 43886000 CPU: 25113.5, 0.00834396/step Wall: 25113.5, 0.00834396/step, 14.1708 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43886000 1846.7493 10331.6874 6814.0136 87.8931 -68082.4656 -539.6511 0.0000 0.0000 21818.4446 -27723.3287 308.3275 -49541.7733 -27554.8602 309.2221 591.2835 613.8574 308904.4331 3.0175 2.6070 PRESSURE: 43886500 -123.897 -271.813 27.5942 -271.813 35.1145 -77.8454 27.5942 -77.8454 238.071 GPRESSURE: 43886500 -100.798 -343.163 121.405 -395.067 69.9593 70.8725 -159.668 102.063 206.168 PRESSAVG: 43886500 -23.3232 -66.924 -70.3739 -66.924 50.5304 -70.2572 -70.3739 -70.2572 4.47648 GPRESSAVG: 43886500 -22.8473 -67.3318 -68.7573 -65.9882 52.2426 -69.958 -69.6013 -70.5292 3.82214 TIMING: 43886500 CPU: 25117.7, 0.00836407/step Wall: 25117.7, 0.00836407/step, 14.2038 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43886500 1834.9723 10373.9763 6841.4418 89.4660 -67894.5028 -543.7473 0.0000 0.0000 21843.3562 -27455.0376 308.6795 -49298.3938 -27289.7961 308.2849 49.7630 58.4430 310253.5806 10.5612 11.0725 LDB: ============= START OF LOAD BALANCING ============== 25121.6 LDB: ============== END OF LOAD BALANCING =============== 25121.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25121.6 LDB: ============= START OF LOAD BALANCING ============== 25121.9 LDB: Largest compute 754 load 0.041527 is 14.0% of average load 0.296195 LDB: Average compute 0.010202 is 3.4% of average load 0.296195 LDB: TIME 25121.9 LOAD: AVG 0.296195 MAX 0.322258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25121.9 LOAD: AVG 0.296195 MAX 0.322258 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25121.9 LOAD: AVG 0.296195 MAX 0.312417 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25121.9 LDB: =============== DONE WITH MIGRATION ================ 25121.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43887000 -615.843 -291.668 110.13 -291.668 -598.934 121.656 110.13 121.656 700.588 GPRESSURE: 43887000 -485.823 -167.021 75.6239 -230.726 -529.922 126.953 -282.935 216.285 531.968 PRESSAVG: 43887000 10.2159 -14.8418 -43.6723 -14.8418 19.3994 24.7062 -43.6723 24.7062 21.8753 GPRESSAVG: 43887000 10.1221 -12.5075 -43.1856 -16.9136 19.5643 24.159 -43.2024 24.3254 20.3956 TIMING: 43887000 CPU: 25121.9, 0.00835597/step Wall: 25121.9, 0.00835597/step, 14.1889 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43887000 1912.7431 10370.8434 6846.2151 87.5397 -67873.9453 -699.5395 0.0000 0.0000 21831.7091 -27524.4343 308.5149 -49356.1434 -27351.4674 309.2388 -171.3965 -161.2591 309325.3587 17.1635 16.6940 PRESSURE: 43887500 -187.95 131.643 -539.404 131.643 6.3304 14.4092 -539.404 14.4092 530.104 GPRESSURE: 43887500 -220.891 6.23507 -444.714 22.8277 -18.6824 39.8548 -384.041 81.9944 750.147 PRESSAVG: 43887500 0.141022 -11.3782 -72.4324 -11.3782 50.0722 -30.2331 -72.4324 -30.2331 -1.37634 GPRESSAVG: 43887500 -0.216571 -13.0635 -71.9301 -11.8132 50.9732 -29.8196 -71.0552 -31.5067 -0.816082 TIMING: 43887500 CPU: 25126, 0.00834026/step Wall: 25126, 0.00834026/step, 14.1611 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43887500 1868.4998 10329.9942 6830.7845 84.1791 -67974.6753 -484.9761 0.0000 0.0000 21912.7480 -27433.4458 309.6601 -49346.1938 -27281.7939 309.6266 116.1614 170.1912 311211.8700 16.2790 16.6469 PRESSURE: 43888000 -535.817 45.8843 459.673 45.8843 -163.816 132.684 459.673 132.684 445.111 GPRESSURE: 43888000 -446.068 104.448 384 36.4701 -87.3882 218.694 182.57 -293.959 380.466 PRESSAVG: 43888000 33.057 9.21116 -49.1304 9.21116 -14.2952 15.3124 -49.1304 15.3124 -7.71157 GPRESSAVG: 43888000 32.9889 9.87718 -50.4262 9.01462 -13.0306 16.3527 -50.5862 15.0442 -8.45694 TIMING: 43888000 CPU: 25130.2, 0.008347/step Wall: 25130.2, 0.008347/step, 14.1714 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43888000 1887.8455 10410.7831 6856.0408 82.5230 -67514.5909 -829.4328 0.0000 0.0000 22040.1462 -27066.6852 311.4604 -49106.8314 -26892.3213 309.5534 -84.8406 -50.9967 309473.9924 3.6834 3.8338 LDB: ============= START OF LOAD BALANCING ============== 25135 LDB: ============== END OF LOAD BALANCING =============== 25135 LDB: =============== DONE WITH MIGRATION ================ 25135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25135.3 LDB: Largest compute 1888 load 0.039112 is 13.2% of average load 0.297224 LDB: Average compute 0.010257 is 3.5% of average load 0.297224 LDB: TIME 25135.3 LOAD: AVG 0.297224 MAX 0.323905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25135.3 LOAD: AVG 0.297224 MAX 0.323905 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25135.3 LOAD: AVG 0.297224 MAX 0.313393 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25135.3 LDB: =============== DONE WITH MIGRATION ================ 25135.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43888500 -360.754 14.5217 -243.027 14.5217 -164.315 -125.972 -243.027 -125.972 -426.363 GPRESSURE: 43888500 -439.165 24.6113 -202.644 30.119 -169.958 -141.337 -197.824 82.7976 -347.037 PRESSAVG: 43888500 -21.619 -6.50096 -16.5378 -6.50096 62.518 42.7057 -16.5378 42.7057 1.67271 GPRESSAVG: 43888500 -21.3194 -7.70443 -17.6695 -7.365 63.9076 41.1771 -16.7519 43.0314 2.58893 TIMING: 43888500 CPU: 25134.4, 0.00843809/step Wall: 25134.4, 0.00843809/step, 14.3248 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43888500 1898.2636 10370.8071 6852.2437 84.0790 -67776.9129 -655.7830 0.0000 0.0000 21865.9217 -27361.3808 308.9984 -49227.3025 -27190.5738 309.7560 -317.1440 -318.7200 310454.6121 14.1905 15.0591 PRESSURE: 43889000 168.526 37.6787 98.0551 37.6787 722.008 -209.973 98.0551 -209.973 -195.441 GPRESSURE: 43889000 326.832 232.229 -58.8851 165.652 614.896 -0.577708 121.608 -61.3167 -215.737 PRESSAVG: 43889000 52.0372 -9.97752 -19.4067 -9.97752 46.382 44.0812 -19.4067 44.0812 13.8055 GPRESSAVG: 43889000 50.312 -8.1871 -20.1737 -10.6004 44.9423 43.5705 -19.3606 46.0383 15.4817 TIMING: 43889000 CPU: 25138.6, 0.00840554/step Wall: 25138.6, 0.00840554/step, 14.2684 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43889000 1862.7886 10385.1135 6901.4976 81.9677 -67911.1576 -708.1451 0.0000 0.0000 22068.0656 -27319.8697 311.8550 -49387.9352 -27158.3911 309.7384 231.6976 241.9968 309566.6574 37.4082 36.9120 PRESSURE: 43889500 -416.39 -95.4997 556.106 -95.4997 -42.0694 527.257 556.106 527.257 -347.598 GPRESSURE: 43889500 -315.125 -57.9743 478.379 -207.919 -140.839 678.618 663.726 97.5369 -281.239 PRESSAVG: 43889500 40.6248 13.769 -4.93211 13.769 -16.7715 11.5813 -4.93211 11.5813 3.91994 GPRESSAVG: 43889500 40.7506 13.2401 -5.04102 13.2359 -15.8386 10.7588 -4.95791 12.7862 5.20828 TIMING: 43889500 CPU: 25142.8, 0.0083344/step Wall: 25142.8, 0.0083344/step, 14.1465 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43889500 1920.8357 10354.4020 6838.8033 84.2508 -67609.7888 -626.1929 0.0000 0.0000 21995.6103 -27042.0796 310.8311 -49037.6899 -26867.0639 310.4704 -268.6856 -245.7344 310615.9571 9.2577 10.0401 LDB: ============= START OF LOAD BALANCING ============== 25148.4 LDB: ============== END OF LOAD BALANCING =============== 25148.4 LDB: =============== DONE WITH MIGRATION ================ 25148.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25148.7 LDB: Largest compute 754 load 0.041147 is 13.9% of average load 0.295906 LDB: Average compute 0.010190 is 3.4% of average load 0.295906 LDB: TIME 25148.7 LOAD: AVG 0.295906 MAX 0.324737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25148.7 LOAD: AVG 0.295906 MAX 0.324737 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25148.7 LOAD: AVG 0.295906 MAX 0.311831 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25148.7 LDB: =============== DONE WITH MIGRATION ================ 25148.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43890000 WRITING COORDINATES TO RESTART FILE AT STEP 43890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43890000 203.129 -6.05333 -116.69 -6.05333 565.682 -89.1181 -116.69 -89.1181 467.41 GPRESSURE: 43890000 317.147 -22.3233 -238.479 173.787 583.41 -151.6 -212.144 -21.2679 388.757 PRESSAVG: 43890000 14.7716 25.9095 61.9333 25.9095 -25.287 18.1372 61.9333 18.1372 -1.9089 GPRESSAVG: 43890000 13.4556 24.7139 64.8881 27.6889 -25.6187 16.1061 61.7337 19.0587 -1.84339 TIMING: 43890000 CPU: 25147, 0.0083661/step Wall: 25147, 0.0083661/step, 14.1991 hours remaining, 3845.269531 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: 43890000 1909.6331 10461.0278 6877.7472 85.9392 -67784.9166 -528.1661 0.0000 0.0000 22215.9726 -26762.7627 313.9451 -48978.7353 -26590.5110 312.0186 412.0740 429.7717 310939.9319 -4.1414 -4.6688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43890000 PRESSURE: 43890500 -26.798 82.03 191.974 82.03 -714.233 -11.8017 191.974 -11.8017 -733.654 GPRESSURE: 43890500 -167.746 74.2455 144.09 -134.667 -657.941 35.069 216.141 63.6019 -689.492 PRESSAVG: 43890500 38.2392 -5.95288 13.7066 -5.95288 -19.9831 11.0015 13.7066 11.0015 51.299 GPRESSAVG: 43890500 37.5407 -5.83915 12.6349 -4.78457 -19.7393 11.6224 12.6023 10.1076 51.592 TIMING: 43890500 CPU: 25151.1, 0.00831865/step Wall: 25151.1, 0.00831865/step, 14.1174 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43890500 1858.3712 10439.9881 6860.2028 80.3931 -67403.8970 -869.9277 0.0000 0.0000 22077.6451 -26957.2245 311.9904 -49034.8695 -26784.1497 312.0620 -491.5617 -505.0599 311518.0601 23.1850 23.1311 PRESSURE: 43891000 -612.173 -54.3769 -283.351 -54.3769 258.745 -253.054 -283.351 -253.054 64.8595 GPRESSURE: 43891000 -500.756 -54.4938 -414.106 93.5567 282.392 -199.978 -222.885 -460.21 19.9679 PRESSAVG: 43891000 20.6389 -49.2139 31.7441 -49.2139 -27.9776 -24.8009 31.7441 -24.8009 24.8602 GPRESSAVG: 43891000 19.8265 -47.6392 31.304 -49.0733 -28.0911 -25.77 33.1788 -25.0601 23.9116 TIMING: 43891000 CPU: 25155.3, 0.00833444/step Wall: 25155.3, 0.00833444/step, 14.1431 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43891000 1816.9591 10207.3177 6875.3435 90.2111 -67588.2507 -629.4215 0.0000 0.0000 21958.2334 -27269.6075 310.3029 -49227.8409 -27097.3875 310.6530 -96.1893 -66.1322 311476.6880 5.8405 5.2157 PRESSURE: 43891500 684.025 -199.462 168 -199.462 209.328 241.399 168 241.399 107.418 GPRESSURE: 43891500 811.534 -289.942 -56.4103 -197.962 129.113 148.508 231.628 111.026 123.428 PRESSAVG: 43891500 -27.2213 49.4996 -9.1267 49.4996 63.3603 10.5826 -9.1267 10.5826 -8.73205 GPRESSAVG: 43891500 -25.9031 49.6964 -8.64842 50.1129 63.6636 10.072 -12.5008 11.7102 -8.36991 TIMING: 43891500 CPU: 25159.5, 0.00832783/step Wall: 25159.5, 0.00832783/step, 14.1307 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43891500 1870.6315 10298.7140 6784.2256 80.6964 -67670.7057 -618.3257 0.0000 0.0000 21941.3543 -27313.4097 310.0644 -49254.7639 -27141.8885 309.7525 333.5905 354.6918 311027.1140 9.1357 9.7969 LDB: ============= START OF LOAD BALANCING ============== 25161.7 LDB: ============== END OF LOAD BALANCING =============== 25161.7 LDB: =============== DONE WITH MIGRATION ================ 25161.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25162 LDB: Largest compute 754 load 0.042673 is 14.4% of average load 0.295910 LDB: Average compute 0.010201 is 3.4% of average load 0.295910 LDB: TIME 25162 LOAD: AVG 0.29591 MAX 0.323768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25162 LOAD: AVG 0.29591 MAX 0.323768 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25162 LOAD: AVG 0.29591 MAX 0.311718 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25162 LDB: =============== DONE WITH MIGRATION ================ 25162 Info: useSync: 1 useProxySync: 0 PRESSURE: 43892000 555.398 -206.545 -70.7132 -206.545 426.984 -427.018 -70.7132 -427.018 318.447 GPRESSURE: 43892000 525.694 -193.456 80.1222 -15.4569 346.015 -462.933 -66.3432 -299.793 421.208 PRESSAVG: 43892000 -51.9714 3.33021 -3.06259 3.33021 15.2637 -18.9824 -3.06259 -18.9824 17.0044 GPRESSAVG: 43892000 -53.7712 2.44097 -1.98451 3.42434 12.6031 -19.1669 -2.77053 -18.9811 17.7859 TIMING: 43892000 CPU: 25163.6, 0.00830198/step Wall: 25163.6, 0.00830198/step, 14.0857 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43892000 1802.9363 10315.3748 6824.2720 92.1775 -67911.1900 -454.3162 0.0000 0.0000 21998.0485 -27332.6971 310.8655 -49330.7456 -27160.0806 309.4883 433.6094 430.9723 311292.8380 -6.5678 -7.7941 PRESSURE: 43892500 -6.2265 -107.49 133.01 -107.49 474.403 -162.945 133.01 -162.945 757.032 GPRESSURE: 43892500 30.3288 -126.028 275.329 -185.321 398.393 -51.3483 -10.213 -339.298 805.922 PRESSAVG: 43892500 31.247 34.4311 54.1227 34.4311 9.14166 -28.0112 54.1227 -28.0112 -13.5008 GPRESSAVG: 43892500 32.0453 35.8321 52.5932 33.1574 9.86254 -26.3144 53.3789 -24.8457 -12.8525 TIMING: 43892500 CPU: 25167.8, 0.00832026/step Wall: 25167.8, 0.00832026/step, 14.1156 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43892500 1869.0219 10353.7647 6853.5339 83.7165 -67946.4518 -402.5594 0.0000 0.0000 22026.8468 -27162.1275 311.2725 -49188.9743 -26988.3811 310.5628 408.4029 411.5479 311581.8988 8.9626 9.6851 PRESSURE: 43893000 796.339 -48.6988 147.586 -48.6988 555.577 112.682 147.586 112.682 494.189 GPRESSURE: 43893000 861.629 -192.472 149.535 -77.7748 508.645 281.169 -18.4769 88.0633 561.797 PRESSAVG: 43893000 -12.559 -37.5841 14.294 -37.5841 25.5786 -55.3795 14.294 -55.3795 -13.0344 GPRESSAVG: 43893000 -11.2019 -35.0057 13.6639 -39.6878 24.9273 -54.9752 12.5027 -53.658 -13.879 TIMING: 43893000 CPU: 25172, 0.00837413/step Wall: 25172, 0.00837413/step, 14.2058 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43893000 1825.0022 10381.7918 6856.9306 76.6776 -67931.6070 -463.6191 0.0000 0.0000 22090.0278 -27164.7961 312.1653 -49254.8239 -26992.1745 311.0588 615.3684 644.0234 311829.3672 -0.0049 -0.0512 LDB: ============= START OF LOAD BALANCING ============== 25175 LDB: ============== END OF LOAD BALANCING =============== 25175 LDB: =============== DONE WITH MIGRATION ================ 25175 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25175.4 LDB: Largest compute 754 load 0.041561 is 14.1% of average load 0.295282 LDB: Average compute 0.010174 is 3.4% of average load 0.295282 LDB: TIME 25175.4 LOAD: AVG 0.295282 MAX 0.321992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25175.4 LOAD: AVG 0.295282 MAX 0.321992 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25175.4 LOAD: AVG 0.295282 MAX 0.311335 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25175.4 LDB: =============== DONE WITH MIGRATION ================ 25175.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43893500 -106.645 91.3952 -11.0267 91.3952 627.308 -8.96505 -11.0267 -8.96505 -411.388 GPRESSURE: 43893500 77.881 62.1359 184.285 16.1046 407.927 19.4459 -33.9668 -36.7782 -396.187 PRESSAVG: 43893500 -39.7485 -61.0319 23.0063 -61.0319 26.8111 -3.81527 23.0063 -3.81527 32.4056 GPRESSAVG: 43893500 -40.8705 -59.9911 21.4085 -60.3711 27.3007 -3.47177 23.19 -3.31791 32.4258 TIMING: 43893500 CPU: 25176.2, 0.00838522/step Wall: 25176.2, 0.00838522/step, 14.2234 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43893500 1888.3254 10483.1783 6852.1306 76.7757 -67797.5043 -532.7554 0.0000 0.0000 22067.1665 -26962.6831 311.8423 -49029.8497 -26787.3943 310.5829 36.4248 29.8735 310882.6524 6.4894 6.2853 PRESSURE: 43894000 -520.578 -164.147 -25.5801 -164.147 -261.454 271.375 -25.5801 271.375 -980.367 GPRESSURE: 43894000 -516.957 -38.8292 -41.44 -162.511 -383.301 354.458 1.10865 167.951 -857.935 PRESSAVG: 43894000 50.7812 -69.2589 -37.7104 -69.2589 -33.8311 9.82728 -37.7104 9.82728 26.3925 GPRESSAVG: 43894000 50.4172 -67.1913 -39.8234 -72.9618 -33.8261 9.07469 -36.3366 9.65355 26.3 TIMING: 43894000 CPU: 25180.3, 0.00837791/step Wall: 25180.3, 0.00837791/step, 14.2099 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43894000 1948.5689 10461.2854 6819.5514 87.2398 -67532.7445 -769.4475 0.0000 0.0000 21905.5125 -27080.0341 309.5579 -48985.5466 -26909.5887 311.9775 -587.4665 -586.0645 311199.6529 14.4475 14.2970 PRESSURE: 43894500 -349.316 43.6986 -135.635 43.6986 -289.713 -100.56 -135.635 -100.56 79.449 GPRESSURE: 43894500 -277.979 41.7606 -214.497 -0.262091 -195.889 -181.477 -39.0819 -101.902 -12.4626 PRESSAVG: 43894500 -3.83134 1.35771 44.9177 1.35771 71.8304 -42.4336 44.9177 -42.4336 7.03385 GPRESSAVG: 43894500 -2.57488 1.93127 46.7306 2.17055 72.7768 -43.3627 42.3759 -42.5067 7.60695 TIMING: 43894500 CPU: 25184.6, 0.00840213/step Wall: 25184.6, 0.00840213/step, 14.2498 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43894500 1857.5677 10396.8922 6843.3447 82.4174 -67715.7042 -536.3548 0.0000 0.0000 21949.5436 -27122.2935 310.1801 -49071.8371 -26954.0312 310.4900 -186.5266 -162.1104 311393.0296 25.0110 25.9363 LDB: ============= START OF LOAD BALANCING ============== 25188.5 LDB: ============== END OF LOAD BALANCING =============== 25188.5 LDB: =============== DONE WITH MIGRATION ================ 25188.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25188.8 LDB: Largest compute 754 load 0.041905 is 14.1% of average load 0.296461 LDB: Average compute 0.010223 is 3.4% of average load 0.296461 LDB: TIME 25188.8 LOAD: AVG 0.296461 MAX 0.319617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25188.8 LOAD: AVG 0.296461 MAX 0.319617 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25188.8 LOAD: AVG 0.296461 MAX 0.312435 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25188.8 LDB: =============== DONE WITH MIGRATION ================ 25188.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43895000 WRITING COORDINATES TO RESTART FILE AT STEP 43895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43895000 -236.369 51.3892 412.708 51.3892 -75.6899 357.029 412.708 357.029 -59.1882 GPRESSURE: 43895000 -107.791 -141.03 279.443 -32.2524 -65.8016 305.007 476.265 211.608 -148.313 PRESSAVG: 43895000 -12.8599 7.07022 -50.1553 7.07022 39.8951 -33.4952 -50.1553 -33.4952 20.9774 GPRESSAVG: 43895000 -10.6424 5.93534 -49.6775 5.39239 40.3301 -32.1971 -49.3786 -37.8757 21.9861 TIMING: 43895000 CPU: 25188.8, 0.00841731/step Wall: 25188.8, 0.00841731/step, 14.2743 hours remaining, 3845.269531 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: 43895000 1860.1789 10392.0528 6820.9502 95.6216 -67521.4550 -709.5607 0.0000 0.0000 21922.7435 -27139.4686 309.8014 -49062.2121 -26980.4322 309.9745 -123.7490 -107.3020 311345.8957 16.0042 17.2246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43895000 PRESSURE: 43895500 -444.532 183.141 160.706 183.141 -53.0402 -283.785 160.706 -283.785 -594.199 GPRESSURE: 43895500 -270.534 309.156 214.739 241.061 -124.985 -403.7 281.167 -224.975 -587.83 PRESSAVG: 43895500 72.4534 -40.0149 67.0501 -40.0149 -32.1233 -16.1927 67.0501 -16.1927 28.4009 GPRESSAVG: 43895500 71.9675 -39.4461 67.459 -39.4645 -31.3643 -17.5058 66.3979 -14.2917 27.6979 TIMING: 43895500 CPU: 25193, 0.00838468/step Wall: 25193, 0.00838468/step, 14.2179 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43895500 1873.6287 10525.5945 6847.9449 87.5407 -67598.2166 -660.5275 0.0000 0.0000 21916.4518 -27007.5835 309.7124 -48924.0353 -26841.4185 311.1286 -363.9235 -327.7829 312129.6142 22.9103 22.7670 PRESSURE: 43896000 5.83206 6.70954 -156.671 6.70954 -191.531 221.493 -156.671 221.493 398.126 GPRESSURE: 43896000 150.609 -114.163 -18.5556 45.0634 -228.847 279.901 -175.312 191.979 382.181 PRESSAVG: 43896000 -54.8475 -32.1257 11.9723 -32.1257 35.5172 -33.5234 11.9723 -33.5234 -56.4318 GPRESSAVG: 43896000 -53.9012 -31.7577 13.5166 -31.9365 34.3089 -34.1584 10.9594 -34.2786 -56.5621 TIMING: 43896000 CPU: 25197.1, 0.0083936/step Wall: 25197.1, 0.0083936/step, 14.2318 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43896000 1882.4535 10421.5460 6872.4188 71.7264 -67631.9133 -606.3873 0.0000 0.0000 21877.0648 -27113.0912 309.1558 -48990.1559 -26940.4610 311.4268 70.8092 101.3144 310840.3391 -25.2540 -25.3848 LDB: ============= START OF LOAD BALANCING ============== 25201.9 LDB: ============== END OF LOAD BALANCING =============== 25201.9 LDB: =============== DONE WITH MIGRATION ================ 25201.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25202.2 LDB: Largest compute 754 load 0.039536 is 13.4% of average load 0.295714 LDB: Average compute 0.010208 is 3.5% of average load 0.295714 LDB: TIME 25202.2 LOAD: AVG 0.295714 MAX 0.318501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25202.2 LOAD: AVG 0.295714 MAX 0.318501 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25202.2 LOAD: AVG 0.295714 MAX 0.311842 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25202.2 LDB: =============== DONE WITH MIGRATION ================ 25202.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43896500 -37.5282 111.783 -17.5165 111.783 -21.1306 122.171 -17.5165 122.171 420.658 GPRESSURE: 43896500 55.6819 81.3965 -101.751 -56.5334 -100.1 211.711 -33.7128 114.623 435.878 PRESSAVG: 43896500 -11.3493 8.93667 -75.1191 8.93667 -16.9243 -14.6336 -75.1191 -14.6336 10.1735 GPRESSAVG: 43896500 -14.548 7.79458 -77.8321 11.4032 -17.7669 -13.2463 -75.6294 -17.9018 9.73114 TIMING: 43896500 CPU: 25201.3, 0.00834114/step Wall: 25201.3, 0.00834114/step, 14.1417 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43896500 1850.6232 10410.8519 6819.9775 84.5729 -67691.2078 -521.6230 0.0000 0.0000 22162.4605 -26884.3446 313.1889 -49046.8051 -26709.7966 311.0670 120.6664 130.4867 310871.9568 -6.0334 -7.5279 PRESSURE: 43897000 398.025 263.315 -246.046 263.315 70.7661 441.093 -246.046 441.093 24.1859 GPRESSURE: 43897000 436.035 117.156 -116.286 278.293 -21.0058 319.355 -46.6802 487.387 124.275 PRESSAVG: 43897000 -3.62797 1.72071 -76.1512 1.72071 18.8911 -65.4378 -76.1512 -65.4378 -24.1423 GPRESSAVG: 43897000 -3.89081 1.45244 -73.6055 -1.05765 18.9189 -64.6657 -76.5014 -65.9978 -22.9421 TIMING: 43897000 CPU: 25205.5, 0.00830708/step Wall: 25205.5, 0.00830708/step, 14.0828 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43897000 1826.4390 10580.4836 6871.8739 84.4072 -67728.9321 -643.2520 0.0000 0.0000 21926.3970 -27082.5832 309.8530 -49008.9802 -26901.1651 310.7096 164.3255 179.7682 310794.9497 -2.9597 -2.6380 PRESSURE: 43897500 -166.88 -9.10993 -144.563 -9.10993 -185.306 -362.155 -144.563 -362.155 -344.259 GPRESSURE: 43897500 -99.1005 138.735 -293.35 65.2815 -68.9133 -281.151 -48.6113 -391.251 -479.422 PRESSAVG: 43897500 71.9913 48.8737 5.6702 48.8737 1.64199 -19.9516 5.6702 -19.9516 17.85 GPRESSAVG: 43897500 70.9471 49.4525 3.36373 50.2361 1.73895 -20.8382 7.46484 -18.8131 17.1467 TIMING: 43897500 CPU: 25209.6, 0.00831101/step Wall: 25209.6, 0.00831101/step, 14.0883 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43897500 1832.6928 10432.7865 6808.3618 82.6176 -67585.9138 -733.8548 0.0000 0.0000 22059.5578 -27103.7520 311.7348 -49163.3099 -26916.3968 311.2876 -232.1487 -215.8120 311977.2640 30.4944 29.9443 LDB: ============= START OF LOAD BALANCING ============== 25215.2 LDB: ============== END OF LOAD BALANCING =============== 25215.2 LDB: =============== DONE WITH MIGRATION ================ 25215.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25215.5 LDB: Largest compute 754 load 0.039742 is 13.4% of average load 0.295975 LDB: Average compute 0.010202 is 3.4% of average load 0.295975 LDB: TIME 25215.5 LOAD: AVG 0.295975 MAX 0.326704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25215.5 LOAD: AVG 0.295975 MAX 0.326704 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25215.5 LOAD: AVG 0.295975 MAX 0.311696 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25215.5 LDB: =============== DONE WITH MIGRATION ================ 25215.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43898000 466.152 -295.595 202.546 -295.595 -30.4967 135.301 202.546 135.301 452.48 GPRESSURE: 43898000 444.544 -311.041 214.087 -393.115 100.885 92.3366 -21.9321 78.494 420.412 PRESSAVG: 43898000 -48.5136 -34.7821 70.2153 -34.7821 -25.52 23.2345 70.2153 23.2345 -1.64323 GPRESSAVG: 43898000 -46.6454 -35.9346 72.4428 -35.5412 -23.1069 23.645 71.6453 23.8689 -3.27029 TIMING: 43898000 CPU: 25213.8, 0.00839357/step Wall: 25213.8, 0.00839357/step, 14.2271 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43898000 1826.0979 10300.7192 6850.1229 79.9820 -67980.1864 -449.6488 0.0000 0.0000 22016.9150 -27355.9981 311.1321 -49372.9131 -27189.2111 308.5589 296.0453 321.9471 310475.0594 -25.2256 -24.3408 PRESSURE: 43898500 -283.596 -123.661 -192.663 -123.661 -61.1305 100.137 -192.663 100.137 -810.087 GPRESSURE: 43898500 -230.647 -55.7074 66.7745 17.983 -121.358 304.017 -1.56329 -13.9663 -670.866 PRESSAVG: 43898500 -24.7206 11.0656 19.7981 11.0656 -31.1211 -2.47601 19.7981 -2.47601 -9.05889 GPRESSAVG: 43898500 -25.0344 9.62244 19.5018 11.6184 -30.1744 -1.45027 21.6338 -3.15066 -8.1732 TIMING: 43898500 CPU: 25218, 0.00835944/step Wall: 25218, 0.00835944/step, 14.1681 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43898500 1903.3384 10232.3828 6847.3603 81.0170 -67596.5540 -731.4834 0.0000 0.0000 21645.2042 -27618.7347 305.8793 -49263.9390 -27445.9962 308.0656 -384.9379 -340.9572 312033.5431 -21.6335 -21.1273 PRESSURE: 43899000 810.615 -106.816 459.075 -106.816 206.185 115.963 459.075 115.963 -356.62 GPRESSURE: 43899000 759.541 -132.935 418.214 111.313 377.953 38.7908 581.563 120.611 -351.303 PRESSAVG: 43899000 45.5344 -23.8053 22.1131 -23.8053 -34.5651 -7.81911 22.1131 -7.81911 9.03107 GPRESSAVG: 43899000 45.195 -22.9246 24.5606 -25.5082 -33.4251 -8.66608 22.401 -10.152 8.97802 TIMING: 43899000 CPU: 25222.2, 0.00838306/step Wall: 25222.2, 0.00838306/step, 14.207 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43899000 1818.1608 10370.7098 6842.2225 86.9463 -67626.1185 -688.5040 0.0000 0.0000 21693.1411 -27503.4419 306.5567 -49196.5829 -27333.3846 307.6610 220.0598 262.0637 311255.1263 6.6668 6.9160 PRESSURE: 43899500 622.628 18.1717 165.632 18.1717 -65.6009 -205.338 165.632 -205.338 261.843 GPRESSURE: 43899500 527.45 52.1556 77.9413 -64.0123 138.095 -108.032 106.843 -80.6207 180.436 PRESSAVG: 43899500 81.7205 -29.6525 29.5377 -29.6525 -65.1309 -12.2474 29.5377 -12.2474 6.44944 GPRESSAVG: 43899500 82.8567 -31.0587 30.7575 -30.6798 -65.6967 -11.2588 28.5718 -11.699 6.97209 TIMING: 43899500 CPU: 25226.4, 0.00838985/step Wall: 25226.4, 0.00838985/step, 14.2173 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43899500 1819.8473 10505.7225 6818.1600 90.8918 -67657.0786 -557.8395 0.0000 0.0000 22048.5282 -26931.7682 311.5789 -48980.2964 -26768.4268 310.2227 272.9569 281.9938 311010.7592 7.6797 8.0440 LDB: ============= START OF LOAD BALANCING ============== 25228.6 LDB: ============== END OF LOAD BALANCING =============== 25228.6 LDB: =============== DONE WITH MIGRATION ================ 25228.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25229 LDB: Largest compute 952 load 0.045323 is 15.3% of average load 0.295515 LDB: Average compute 0.010202 is 3.5% of average load 0.295515 LDB: TIME 25229 LOAD: AVG 0.295515 MAX 0.318456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25229 LOAD: AVG 0.295515 MAX 0.318456 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25229 LOAD: AVG 0.295515 MAX 0.311594 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25229 LDB: =============== DONE WITH MIGRATION ================ 25229 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43900000 WRITING COORDINATES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43900000 -429.285 62.6015 134.077 62.6015 172.88 88.143 134.077 88.143 66.5558 GPRESSURE: 43900000 -401.775 133.271 126.396 132.902 147.825 33.0914 -62.8874 126.68 125.788 PRESSAVG: 43900000 26.9897 11.0876 -26.1738 11.0876 -29.4111 -7.15241 -26.1738 -7.15241 -8.40447 GPRESSAVG: 43900000 28.6934 12.0354 -25.4244 10.4801 -29.2331 -7.60255 -27.4172 -7.2611 -9.87935 TIMING: 43900000 CPU: 25230.6, 0.00836849/step Wall: 25230.6, 0.00836849/step, 14.1799 hours remaining, 3845.269531 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: 43900000 1824.2649 10422.6688 6874.5002 86.6393 -67487.1423 -779.9551 0.0000 0.0000 22015.4283 -27043.5959 311.1111 -49059.0242 -26868.9511 311.2388 -63.2831 -42.7209 310448.6211 -3.6086 -3.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43900000 PRESSURE: 43900500 314.333 100.834 -383.335 100.834 -15.9008 -110.639 -383.335 -110.639 -170.702 GPRESSURE: 43900500 411.296 95.9222 -279.391 127.372 -107.846 -172.161 -238.918 72.5624 -155.191 PRESSAVG: 43900500 33.4316 -42.9443 -78.8001 -42.9443 11.4556 -36.2594 -78.8001 -36.2594 47.1012 GPRESSAVG: 43900500 33.3423 -43.1378 -79.5814 -42.1277 11.6235 -34.8537 -77.474 -32.2083 46.5907 TIMING: 43900500 CPU: 25234.8, 0.0084147/step Wall: 25234.8, 0.0084147/step, 14.2571 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43900500 1909.4659 10342.0918 6841.9588 90.7076 -67631.3472 -717.7426 0.0000 0.0000 21836.6688 -27328.1969 308.5850 -49164.8657 -27157.6251 311.1740 42.5768 49.4196 310015.5499 30.6628 30.5189 PRESSURE: 43901000 116.15 -224.968 -35.4912 -224.968 -125.905 56.6743 -35.4912 56.6743 -288.027 GPRESSURE: 43901000 219.187 -257.805 5.71328 -299.074 -186.297 51.7649 42.7544 -54.5199 -237.592 PRESSAVG: 43901000 14.4472 16.1987 -40.4463 16.1987 -20.4367 -80.0499 -40.4463 -80.0499 -34.0055 GPRESSAVG: 43901000 15.052 17.1561 -41.4472 15.8677 -20.0842 -80.5128 -40.5571 -82.3456 -33.9487 TIMING: 43901000 CPU: 25239, 0.00835618/step Wall: 25239, 0.00835618/step, 14.1568 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43901000 1864.9336 10461.4555 6888.5584 76.5211 -67965.4814 -698.2733 0.0000 0.0000 21949.2449 -27423.0412 310.1759 -49372.2861 -27253.8728 309.3208 -99.2610 -68.2339 308344.6801 -13.3317 -12.9936 LDB: ============= START OF LOAD BALANCING ============== 25242 LDB: ============== END OF LOAD BALANCING =============== 25242 LDB: =============== DONE WITH MIGRATION ================ 25242 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25242.4 LDB: Largest compute 130 load 0.039036 is 13.1% of average load 0.297096 LDB: Average compute 0.010250 is 3.5% of average load 0.297096 LDB: TIME 25242.4 LOAD: AVG 0.297096 MAX 0.323345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25242.4 LOAD: AVG 0.297096 MAX 0.323345 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25242.4 LOAD: AVG 0.297096 MAX 0.312865 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25242.4 LDB: =============== DONE WITH MIGRATION ================ 25242.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43901500 298.405 125.909 85.4453 125.909 462.808 90.4398 85.4453 90.4398 -436.464 GPRESSURE: 43901500 401.113 0.652221 -20.6595 43.9589 416.34 11.5604 112.94 73.0072 -498.8 PRESSAVG: 43901500 22.6381 42.5753 9.16665 42.5753 -26.6756 -47.2473 9.16665 -47.2473 7.7618 GPRESSAVG: 43901500 22.7567 41.1125 8.82397 43.1802 -25.7454 -47.9115 10.4468 -48.2539 6.94599 TIMING: 43901500 CPU: 25243.2, 0.00839299/step Wall: 25243.2, 0.00839299/step, 14.218 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43901500 1878.2076 10329.2561 6811.0426 84.8560 -67967.3175 -549.4385 0.0000 0.0000 22035.8129 -27377.5810 311.3992 -49413.3938 -27199.5811 310.3534 108.2498 106.2178 309750.4671 1.2414 1.3191 PRESSURE: 43902000 -96.9978 61.1516 30.1482 61.1516 14.4609 181.666 30.1482 181.666 -157.546 GPRESSURE: 43902000 -4.43337 124.5 -7.39112 55.5609 -87.9004 311.445 30.1008 219.154 -144.785 PRESSAVG: 43902000 -36.3843 31.7433 28.5953 31.7433 46.5149 -7.00459 28.5953 -7.00459 -1.01703 GPRESSAVG: 43902000 -38.2135 30.9378 28.44 29.9096 46.537 -8.38018 29.2323 -6.03485 -0.555914 TIMING: 43902000 CPU: 25247.4, 0.00840902/step Wall: 25247.4, 0.00840902/step, 14.2439 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43902000 1901.9472 10340.5897 6826.4953 87.4298 -67620.9220 -747.2474 0.0000 0.0000 22049.0436 -27162.6638 311.5862 -49211.7075 -26988.5418 310.7245 -80.0277 -79.0395 310658.9136 3.0379 2.5892 PRESSURE: 43902500 274.814 4.50038 172.112 4.50038 152.851 153.31 172.112 153.31 102.738 GPRESSURE: 43902500 269.929 18.5437 101.577 138.079 160.642 -19.9605 111.772 187.8 173.746 PRESSAVG: 43902500 5.63545 25.1027 24.6051 25.1027 -44.0831 7.54193 24.6051 7.54193 15.8056 GPRESSAVG: 43902500 5.37247 25.5467 25.8277 24.4953 -44.408 4.8009 24.3481 9.0489 16.2268 TIMING: 43902500 CPU: 25251.5, 0.00835504/step Wall: 25251.5, 0.00835504/step, 14.1513 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43902500 1852.9781 10457.3054 6833.8312 75.1673 -67557.6920 -781.6924 0.0000 0.0000 22011.1175 -27108.9850 311.0502 -49120.1025 -26931.5770 310.8811 176.8008 201.4394 309992.1674 -7.5473 -7.6029 LDB: ============= START OF LOAD BALANCING ============== 25255.4 LDB: ============== END OF LOAD BALANCING =============== 25255.4 LDB: =============== DONE WITH MIGRATION ================ 25255.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25255.8 LDB: Largest compute 952 load 0.039196 is 13.2% of average load 0.297143 LDB: Average compute 0.010242 is 3.4% of average load 0.297143 LDB: TIME 25255.8 LOAD: AVG 0.297143 MAX 0.324226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25255.8 LOAD: AVG 0.297143 MAX 0.324226 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25255.8 LOAD: AVG 0.297143 MAX 0.313271 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25255.8 LDB: =============== DONE WITH MIGRATION ================ 25255.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43903000 368.249 -25.9835 -215.726 -25.9835 69.2698 -63.4196 -215.726 -63.4196 1330.54 GPRESSURE: 43903000 392.494 35.722 -23.8968 -36.5705 243.586 -127.147 -19.9409 -53.2472 1216.47 PRESSAVG: 43903000 58.1807 36.3363 -97.6928 36.3363 -27.5626 -3.70209 -97.6928 -3.70209 -19.9507 GPRESSAVG: 43903000 58.3622 34.4521 -98.0517 36.3751 -28.6188 -0.869439 -95.356 -1.89246 -18.9057 TIMING: 43903000 CPU: 25255.7, 0.00834622/step Wall: 25255.7, 0.00834622/step, 14.1353 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43903000 1912.1279 10445.7334 6837.2350 82.9591 -67644.9896 -607.9903 0.0000 0.0000 21892.5762 -27082.3484 309.3750 -48974.9245 -26914.2963 311.5933 589.3524 617.5181 310612.2862 3.5558 3.6125 PRESSURE: 43903500 61.6713 141.749 -406.832 141.749 -734.902 -38.9889 -406.832 -38.9889 -451.95 GPRESSURE: 43903500 -170.445 56.2558 -354.578 378.898 -505.412 -136.94 -499.67 23.8847 -392.62 PRESSAVG: 43903500 -1.6388 37.3476 -54.2702 37.3476 -20.4014 -20.6454 -54.2702 -20.6454 -3.36352 GPRESSAVG: 43903500 -2.84322 37.3597 -54.1141 38.1611 -18.0767 -20.4088 -54.3205 -21.667 -4.33705 TIMING: 43903500 CPU: 25259.9, 0.00836502/step Wall: 25259.9, 0.00836502/step, 14.1659 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43903500 1899.6403 10379.1252 6849.3151 93.2010 -67746.1942 -608.6132 0.0000 0.0000 22002.8385 -27130.6874 310.9332 -49133.5258 -26965.8052 311.5011 -375.0603 -356.1587 310882.9412 -8.4679 -8.4190 PRESSURE: 43904000 213.66 343.588 -230.773 343.588 -397.841 -134.051 -230.773 -134.051 514.244 GPRESSURE: 43904000 250.844 377.984 -152.55 202.495 -233.256 -101.289 -125.547 63.5955 392.208 PRESSAVG: 43904000 87.0937 -5.5159 -64.4874 -5.5159 -91.1339 -82.1273 -64.4874 -82.1273 -5.72442 GPRESSAVG: 43904000 87.5103 -8.45651 -67.0818 -4.71631 -91.2503 -79.0388 -60.0711 -82.0261 -6.34328 TIMING: 43904000 CPU: 25264.1, 0.00831874/step Wall: 25264.1, 0.00831874/step, 14.0864 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43904000 1859.6298 10364.5923 6858.0008 85.3710 -67752.1368 -703.3775 0.0000 0.0000 21942.9067 -27345.0136 310.0863 -49287.9204 -27167.3604 311.1265 110.0209 136.5987 310532.4698 -3.2549 -3.3611 LDB: ============= START OF LOAD BALANCING ============== 25268.8 LDB: ============== END OF LOAD BALANCING =============== 25268.8 LDB: =============== DONE WITH MIGRATION ================ 25268.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25269.1 LDB: Largest compute 754 load 0.040928 is 13.9% of average load 0.295294 LDB: Average compute 0.010172 is 3.4% of average load 0.295294 LDB: TIME 25269.1 LOAD: AVG 0.295294 MAX 0.321204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25269.1 LOAD: AVG 0.295294 MAX 0.321204 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25269.1 LOAD: AVG 0.295294 MAX 0.311425 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25269.1 LDB: =============== DONE WITH MIGRATION ================ 25269.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43904500 334.029 -31.8864 531.298 -31.8864 -113.957 319.907 531.298 319.907 -162.17 GPRESSURE: 43904500 236.745 -116.484 463.741 -33.1025 -143.69 315.301 468.008 277.465 18.0535 PRESSAVG: 43904500 42.6718 2.55326 -11.9661 2.55326 -46.4196 30.1391 -11.9661 30.1391 0.2658 GPRESSAVG: 43904500 43.1217 5.50735 -12.6059 1.65723 -44.3116 28.681 -13.7842 32.8827 -1.28861 TIMING: 43904500 CPU: 25268.2, 0.00831944/step Wall: 25268.2, 0.00831944/step, 14.0864 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43904500 1836.7764 10359.1709 6848.9635 69.7848 -67610.3770 -557.9314 0.0000 0.0000 21963.7942 -27089.8185 310.3815 -49053.6127 -26918.1652 311.0372 19.3006 37.0363 312614.0220 -1.1607 -0.8262 WRITING COORDINATES TO DCD FILE AT STEP 43905000 WRITING COORDINATES TO RESTART FILE AT STEP 43905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43905000 -232.411 -141.585 34.3137 -141.585 64.5503 254.766 34.3137 254.766 54.2419 GPRESSURE: 43905000 -160.025 -111.516 -90.564 -200.692 -23.181 170.759 57.8634 334.553 107.265 PRESSAVG: 43905000 -47.3694 42.6734 -10.5077 42.6734 11.1789 -38.128 -10.5077 -38.128 25.4278 GPRESSAVG: 43905000 -45.8001 42.4546 -8.49871 43.6745 10.3994 -38.656 -9.45498 -39.4673 25.9624 TIMING: 43905000 CPU: 25272.4, 0.00834763/step Wall: 25272.4, 0.00834763/step, 14.133 hours remaining, 3845.269531 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: 43905000 1888.7227 10310.4235 6855.9983 77.2649 -67497.0029 -808.6381 0.0000 0.0000 22174.1725 -26999.0592 313.3544 -49173.2317 -26823.5779 311.0952 -37.8731 -25.3137 312098.6801 -3.5876 -3.1461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43905000 PRESSURE: 43905500 -80.4266 142.135 -247.431 142.135 976.489 -121.671 -247.431 -121.671 191.57 GPRESSURE: 43905500 156.892 360.815 -221.862 179.145 810.122 -207.684 -148.208 -127.184 164.807 PRESSAVG: 43905500 -14.3698 1.45296 -43.0759 1.45296 -16.3367 21.7914 -43.0759 21.7914 0.214504 GPRESSAVG: 43905500 -14.3505 1.38997 -42.6421 2.46391 -14.7831 23.1988 -41.4116 23.0323 -1.45262 TIMING: 43905500 CPU: 25276.6, 0.00835869/step Wall: 25276.6, 0.00835869/step, 14.1506 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43905500 1870.8755 10386.5007 6844.1041 84.4137 -67682.2257 -649.9765 0.0000 0.0000 21917.2142 -27229.0940 309.7232 -49146.3082 -27051.7552 310.1804 362.5442 377.2736 310624.1619 -10.1640 -10.1954 LDB: ============= START OF LOAD BALANCING ============== 25282.2 LDB: ============== END OF LOAD BALANCING =============== 25282.2 LDB: =============== DONE WITH MIGRATION ================ 25282.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25282.5 LDB: Largest compute 754 load 0.041928 is 14.1% of average load 0.296512 LDB: Average compute 0.010211 is 3.4% of average load 0.296512 LDB: TIME 25282.5 LOAD: AVG 0.296512 MAX 0.325093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25282.5 LOAD: AVG 0.296512 MAX 0.325093 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25282.5 LOAD: AVG 0.296512 MAX 0.312142 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25282.5 LDB: =============== DONE WITH MIGRATION ================ 25282.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43906000 685.675 -102.923 -49.5303 -102.923 366.405 123.173 -49.5303 123.173 26.4678 GPRESSURE: 43906000 773.29 -68.4035 -126.222 10.9409 332.543 280.967 -61.9938 99.1435 72.9222 PRESSAVG: 43906000 -39.5745 21.55 -0.0797126 21.55 -7.50776 53.6614 -0.0797125 53.6614 -20.2093 GPRESSAVG: 43906000 -40.7899 21.5798 -1.82097 19.7454 -6.8309 52.507 1.85832 53.1785 -17.8111 TIMING: 43906000 CPU: 25280.8, 0.00842996/step Wall: 25280.8, 0.00842996/step, 14.2701 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43906000 1846.5417 10392.4141 6890.0644 84.6058 -68019.5412 -489.7125 0.0000 0.0000 22178.6256 -27117.0020 313.4174 -49295.6275 -26936.0265 310.9716 359.5156 392.9182 309974.5926 -22.4305 -21.8106 PRESSURE: 43906500 93.3827 117.35 267.574 117.35 204.698 118.32 267.574 118.32 -81.1827 GPRESSURE: 43906500 139.861 43.2838 318.762 350.788 162.054 320.453 89.1573 119.735 -65.8312 PRESSAVG: 43906500 1.1142 21.9665 -16.7779 21.9665 -5.47722 0.549748 -16.7779 0.549749 13.1143 GPRESSAVG: 43906500 2.41212 25.2365 -16.0058 21.3862 -7.59132 0.459406 -18.2734 0.442312 12.0224 TIMING: 43906500 CPU: 25284.9, 0.0083163/step Wall: 25284.9, 0.0083163/step, 14.0765 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43906500 1816.1683 10416.5330 6840.9702 89.6511 -67643.8863 -796.3002 0.0000 0.0000 21887.0592 -27389.8047 309.2971 -49276.8639 -27209.3223 311.0380 72.2992 78.6945 309879.0920 2.9171 2.2811 PRESSURE: 43907000 -254.004 249.814 -751.356 249.814 -417.08 -231.314 -751.356 -231.314 128.989 GPRESSURE: 43907000 -215.099 309.884 -699.928 35.2411 -520.024 -112.178 -748.952 -340.837 211.827 PRESSAVG: 43907000 35.5706 30.841 18.8115 30.841 -59.2526 -19.3878 18.8115 -19.3878 -36.3385 GPRESSAVG: 43907000 36.9943 32.1804 18.745 30.809 -59.1305 -19.1756 19.1542 -19.6156 -37.2616 TIMING: 43907000 CPU: 25289.1, 0.00833593/step Wall: 25289.1, 0.00833594/step, 14.1086 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43907000 1850.2742 10361.8384 6810.0710 80.5051 -67813.8411 -680.1853 0.0000 0.0000 21822.2778 -27569.0597 308.3816 -49391.3376 -27405.0404 309.1101 -180.6984 -174.4319 311887.4812 -20.0068 -19.7993 PRESSURE: 43907500 64.3327 -168.285 163.642 -168.285 -501.707 -218.071 163.642 -218.071 558.352 GPRESSURE: 43907500 170.79 -338.8 126.845 -72.4363 -476.3 -280.67 159.172 -174.398 415.066 PRESSAVG: 43907500 15.2523 -55.3818 -45.5299 -55.3818 0.360711 -36.0963 -45.5299 -36.0963 -0.550652 GPRESSAVG: 43907500 15.9977 -57.6734 -44.5025 -54.9516 -0.797419 -35.8954 -45.1416 -37.144 0.0623566 TIMING: 43907500 CPU: 25293.3, 0.00832666/step Wall: 25293.3, 0.00832665/step, 14.0917 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43907500 1804.2323 10337.1383 6839.0406 93.7288 -67631.0818 -773.1405 0.0000 0.0000 21960.8107 -27369.2717 310.3393 -49330.0824 -27185.3502 309.3115 40.3259 36.5187 310329.8649 5.0208 5.0875 LDB: ============= START OF LOAD BALANCING ============== 25295.5 LDB: ============== END OF LOAD BALANCING =============== 25295.5 LDB: =============== DONE WITH MIGRATION ================ 25295.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25295.8 LDB: Largest compute 1092 load 0.039284 is 13.2% of average load 0.296922 LDB: Average compute 0.010247 is 3.5% of average load 0.296922 LDB: TIME 25295.8 LOAD: AVG 0.296922 MAX 0.3327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25295.9 LOAD: AVG 0.296922 MAX 0.3327 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25295.9 LOAD: AVG 0.296922 MAX 0.312525 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25295.9 LDB: =============== DONE WITH MIGRATION ================ 25295.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43908000 -215.388 -48.0111 9.13065 -48.0111 -238.46 -400.017 9.13065 -400.017 151.734 GPRESSURE: 43908000 -239.897 -85.8757 -77.3054 -239.96 -153.792 -414.635 -295.385 -534.039 80.6197 PRESSAVG: 43908000 39.555 3.70418 -15.8861 3.70418 -65.2062 -24.3219 -15.8861 -24.3219 2.85913 GPRESSAVG: 43908000 39.4434 4.99956 -17.1341 2.16706 -65.0261 -22.5321 -15.3739 -26.1911 2.35857 TIMING: 43908000 CPU: 25297.5, 0.00837398/step Wall: 25297.5, 0.00837398/step, 14.1706 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43908000 1929.2820 10363.1488 6821.4615 83.7764 -67895.7883 -566.9241 0.0000 0.0000 21956.7397 -27308.3041 310.2818 -49265.0438 -27141.9694 310.2411 -100.7046 -104.3563 309719.6921 -7.5974 -7.7414 PRESSURE: 43908500 159.241 46.0601 85.2105 46.0601 -422.779 -141.62 85.2105 -141.62 -691.535 GPRESSURE: 43908500 98.7222 -4.97557 -12.5182 45.0932 -342.969 -106.82 30.7981 -93.8157 -691.642 PRESSAVG: 43908500 20.705 35.6382 -22.9505 35.6382 -10.1061 -28.3777 -22.9505 -28.3777 0.20767 GPRESSAVG: 43908500 20.4995 34.5214 -21.5302 35.6688 -7.79356 -29.9355 -21.9031 -28.13 -2.26578 TIMING: 43908500 CPU: 25301.6, 0.00830938/step Wall: 25301.6, 0.00830938/step, 14.0602 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43908500 1862.3979 10492.4994 6911.4057 97.6348 -67611.6088 -597.6706 0.0000 0.0000 21834.7656 -27010.5759 308.5581 -48845.3416 -26839.8744 310.5083 -318.3576 -311.9629 312734.0848 3.6022 3.4800 PRESSURE: 43909000 -14.825 -32.604 30.2133 -32.604 -229.05 68.6373 30.2133 68.6373 -192.55 GPRESSURE: 43909000 187.415 -49.6556 92.408 173.352 -307.291 82.5739 -134.255 30.938 -249.89 PRESSAVG: 43909000 -14.8718 37.5515 -31.5353 37.5515 7.85358 -16.5612 -31.5353 -16.5612 21.5372 GPRESSAVG: 43909000 -13.255 36.6127 -31.1377 38.4925 5.99709 -16.8103 -30.0547 -18.2145 21.3195 TIMING: 43909000 CPU: 25305.8, 0.0083047/step Wall: 25305.8, 0.00830471/step, 14.0511 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43909000 1846.8477 10418.2235 6882.5851 85.8072 -67937.2604 -517.6775 0.0000 0.0000 22108.3158 -27113.1585 312.4238 -49221.4743 -26938.1097 311.1404 -145.4748 -123.2553 310243.5471 4.8397 4.6872 LDB: ============= START OF LOAD BALANCING ============== 25308.8 LDB: ============== END OF LOAD BALANCING =============== 25308.8 LDB: =============== DONE WITH MIGRATION ================ 25308.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25309.2 LDB: Largest compute 788 load 0.038661 is 13.1% of average load 0.295991 LDB: Average compute 0.010207 is 3.4% of average load 0.295991 LDB: TIME 25309.2 LOAD: AVG 0.295991 MAX 0.317396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25309.2 LOAD: AVG 0.295991 MAX 0.317396 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25309.2 LOAD: AVG 0.295991 MAX 0.312098 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25309.2 LDB: =============== DONE WITH MIGRATION ================ 25309.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43909500 320.354 -228.658 40.2522 -228.658 573.024 46.628 40.2522 46.628 591.621 GPRESSURE: 43909500 307.058 -45.2805 -84.3425 -62.2129 572.145 7.97704 -125.146 -168.74 594.918 PRESSAVG: 43909500 -22.5884 28.1099 -63.3763 28.1099 49.5616 -44.973 -63.3763 -44.973 -1.62851 GPRESSAVG: 43909500 -21.9289 27.7262 -61.1236 27.6736 47.5275 -43.9338 -64.742 -44.4691 -3.59518 TIMING: 43909500 CPU: 25309.9, 0.00835759/step Wall: 25309.9, 0.00835759/step, 14.1394 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43909500 1837.4065 10341.4695 6897.4119 97.2641 -67636.2697 -690.3388 0.0000 0.0000 22196.3957 -26956.6608 313.6685 -49153.0565 -26775.9734 310.7853 494.9996 491.3736 309608.6705 8.4482 7.3345 WRITING COORDINATES TO DCD FILE AT STEP 43910000 WRITING COORDINATES TO RESTART FILE AT STEP 43910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43910000 -319.358 -22.2184 438.848 -22.2184 -246.226 -95.601 438.848 -95.601 -189.859 GPRESSURE: 43910000 -168.768 -22.4125 277.079 -52.2519 -292.844 -183.121 291.031 -165.312 -226.562 PRESSAVG: 43910000 -23.9284 16.8528 41.3833 16.8528 35.7841 -46.6117 41.3833 -46.6117 4.59522 GPRESSAVG: 43910000 -22.4883 18.5628 40.902 16.5847 34.2671 -45.1712 40.4632 -43.9676 6.42224 TIMING: 43910000 CPU: 25314.1, 0.00840446/step Wall: 25314.1, 0.00840446/step, 14.2175 hours remaining, 3845.269531 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: 43910000 1870.9188 10419.3386 6902.6389 92.3542 -67915.9184 -632.4952 0.0000 0.0000 22081.9650 -27181.1981 312.0514 -49263.1631 -27000.8686 311.2289 -251.8142 -229.3913 309570.5423 5.4836 6.0670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43910000 PRESSURE: 43910500 -643.236 -124.664 337.111 -124.664 127.349 -56.1566 337.111 -56.1566 -338.626 GPRESSURE: 43910500 -351.356 -153.269 262.848 -485.923 76.1878 -117.263 104.181 40.5255 -490.002 PRESSAVG: 43910500 -54.6058 -51.2495 22.2421 -51.2495 56.093 59.7668 22.2421 59.7668 -15.1681 GPRESSAVG: 43910500 -55.6416 -52.5798 22.3784 -54.8586 54.2106 60.4269 21.5581 59.9338 -14.2963 TIMING: 43910500 CPU: 25318.3, 0.00839469/step Wall: 25318.3, 0.00839469/step, 14.1999 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43910500 1875.3019 10389.9699 6826.0896 74.5672 -67834.8698 -611.2090 0.0000 0.0000 22030.1422 -27250.0079 311.3191 -49280.1501 -27082.1844 311.0451 -284.8377 -255.0567 312392.1863 -4.5603 -5.2425 LDB: ============= START OF LOAD BALANCING ============== 25322.2 LDB: ============== END OF LOAD BALANCING =============== 25322.2 LDB: =============== DONE WITH MIGRATION ================ 25322.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25322.6 LDB: Largest compute 952 load 0.038455 is 13.0% of average load 0.295787 LDB: Average compute 0.010195 is 3.4% of average load 0.295787 LDB: TIME 25322.6 LOAD: AVG 0.295787 MAX 0.318316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25322.6 LOAD: AVG 0.295787 MAX 0.318316 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25322.6 LOAD: AVG 0.295787 MAX 0.311917 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25322.6 LDB: =============== DONE WITH MIGRATION ================ 25322.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43911000 -675.554 240.302 217.629 240.302 223.309 -201.41 217.629 -201.41 21.3051 GPRESSURE: 43911000 -487.314 92.6426 140.768 159.276 142.051 -159.965 213.232 -303.322 -49.8062 PRESSAVG: 43911000 26.2851 -33.316 -7.78459 -33.316 -60.9004 -44.1139 -7.78459 -44.1139 15.0088 GPRESSAVG: 43911000 23.6314 -33.1498 -6.46203 -33.2378 -60.4103 -47.3108 -5.6674 -44.5844 17.0569 TIMING: 43911000 CPU: 25322.5, 0.0083669/step Wall: 25322.5, 0.0083669/step, 14.1517 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43911000 1913.9288 10386.3235 6855.7893 89.3024 -67732.2273 -565.5294 0.0000 0.0000 22004.4924 -27047.9203 310.9566 -49052.4128 -26880.7171 311.3284 -143.6465 -131.6899 310568.4435 -6.5355 -6.5740 PRESSURE: 43911500 389.488 -128.274 350.027 -128.274 149.196 -154.48 350.027 -154.48 306.49 GPRESSURE: 43911500 433.562 -79.2972 277.738 182.268 227 -171.157 107.31 -308.327 253.666 PRESSAVG: 43911500 -23.8968 -35.2917 42.4958 -35.2917 12.266 -15.1705 42.4958 -15.1705 -17.6366 GPRESSAVG: 43911500 -24.5187 -37.763 41.9178 -34.1734 12.4383 -15.727 42.8269 -11.7705 -17.0809 TIMING: 43911500 CPU: 25326.7, 0.00832733/step Wall: 25326.7, 0.00832733/step, 14.0836 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43911500 1878.0270 10342.4632 6879.2943 90.9432 -67585.1425 -690.1858 0.0000 0.0000 22044.0048 -27040.5957 311.5150 -49084.6005 -26864.7522 312.1975 281.7245 304.7429 310826.5334 -9.7558 -9.7204 PRESSURE: 43912000 776.69 467.175 -182.772 467.175 365.371 254.593 -182.772 254.593 598.745 GPRESSURE: 43912000 764.326 398.643 -252.432 441.596 198.583 171.954 -179.676 152.913 788.134 PRESSAVG: 43912000 30.2901 -27.3988 -14.5028 -27.3988 4.35698 29.2335 -14.5028 29.2335 6.86431 GPRESSAVG: 43912000 28.2692 -26.1542 -13.7068 -28.4343 3.18252 31.1307 -15.4477 28.739 9.25753 TIMING: 43912000 CPU: 25330.9, 0.00836743/step Wall: 25330.9, 0.00836743/step, 14.1503 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43912000 1885.2584 10405.8964 6821.2952 82.5215 -67936.0606 -308.4040 0.0000 0.0000 21849.3178 -27200.1752 308.7637 -49049.4930 -27033.7085 311.1163 580.2687 583.6810 310964.4018 13.8371 13.5698 LDB: ============= START OF LOAD BALANCING ============== 25335.6 LDB: ============== END OF LOAD BALANCING =============== 25335.6 LDB: =============== DONE WITH MIGRATION ================ 25335.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25336 LDB: Largest compute 131 load 0.038460 is 13.0% of average load 0.296790 LDB: Average compute 0.010221 is 3.4% of average load 0.296790 LDB: TIME 25336 LOAD: AVG 0.29679 MAX 0.316962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25336 LOAD: AVG 0.29679 MAX 0.316962 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25336 LOAD: AVG 0.29679 MAX 0.312339 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25336 LDB: =============== DONE WITH MIGRATION ================ 25336 Info: useSync: 1 useProxySync: 0 PRESSURE: 43912500 -445.942 257.92 -104.927 257.92 36.1954 -173.243 -104.927 -173.243 -709.723 GPRESSURE: 43912500 -312.877 173.489 -132.728 291.86 -123.123 -226.491 -25.4419 -35.0015 -599.24 PRESSAVG: 43912500 -61.8958 9.43641 21.1387 9.43641 16.843 -23.728 21.1387 -23.728 23.9444 GPRESSAVG: 43912500 -60.2037 8.98681 20.0028 9.72943 18.3084 -24.8148 21.2779 -21.8533 24.5871 TIMING: 43912500 CPU: 25335.1, 0.00838934/step Wall: 25335.1, 0.00838934/step, 14.1861 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43912500 1894.2184 10340.8337 6841.9561 87.8107 -67516.0073 -754.2318 0.0000 0.0000 21874.5955 -27230.8249 309.1210 -49105.4203 -27056.4235 309.9488 -373.1564 -345.0798 311185.0043 -7.0361 -5.7694 PRESSURE: 43913000 -121.645 203.462 241.082 203.462 705.129 -7.5137 241.082 -7.5137 276.949 GPRESSURE: 43913000 146.449 224.256 265.126 -37.4432 655.927 -139.318 49.1145 92.5087 174.774 PRESSAVG: 43913000 -28.7111 23.1023 -34.3693 23.1023 65.8685 -43.9428 -34.3693 -43.9428 -4.92831 GPRESSAVG: 43913000 -28.6392 22.1055 -32.3922 23.7142 67.4486 -45.7797 -35.1243 -45.8509 -5.96387 TIMING: 43913000 CPU: 25339.2, 0.00832813/step Wall: 25339.2, 0.00832813/step, 14.0815 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43913000 1892.0728 10367.3576 6877.2991 82.0229 -67685.4769 -681.9463 0.0000 0.0000 21966.6613 -27182.0096 310.4220 -49148.6709 -27010.4515 311.0585 286.8108 325.7166 310975.5745 10.7430 10.9485 PRESSURE: 43913500 49.953 21.8734 196.596 21.8734 -79.5168 -215.702 196.596 -215.702 16.5332 GPRESSURE: 43913500 3.57178 155.104 135.136 14.3762 36.8699 -226.645 130.139 -227.286 -50.0911 PRESSAVG: 43913500 5.09544 -34.9106 4.06565 -34.9106 -8.20101 35.0181 4.06565 35.0181 9.07839 GPRESSAVG: 43913500 4.06063 -34.2314 4.08161 -34.9214 -11.2248 36.1167 2.7581 35.1341 11.35 TIMING: 43913500 CPU: 25343.4, 0.00831612/step Wall: 25343.4, 0.00831612/step, 14.06 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43913500 1895.5124 10370.3995 6925.2421 81.2437 -67909.6474 -651.0980 0.0000 0.0000 21943.5272 -27344.8205 310.0951 -49288.3477 -27171.7504 309.6052 -4.3435 -3.2165 309899.1418 1.9909 1.3953 LDB: ============= START OF LOAD BALANCING ============== 25349 LDB: ============== END OF LOAD BALANCING =============== 25349 LDB: =============== DONE WITH MIGRATION ================ 25349 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25349.3 LDB: Largest compute 754 load 0.038822 is 13.1% of average load 0.297237 LDB: Average compute 0.010240 is 3.4% of average load 0.297237 LDB: TIME 25349.3 LOAD: AVG 0.297237 MAX 0.319118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25349.3 LOAD: AVG 0.297237 MAX 0.319118 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25349.3 LOAD: AVG 0.297237 MAX 0.313418 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25349.3 LDB: =============== DONE WITH MIGRATION ================ 25349.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43914000 337.587 3.70162 -166.276 3.70162 80.6554 -45.9016 -166.276 -45.9016 584.758 GPRESSURE: 43914000 157.873 39.7689 -269.843 -97.7521 293.149 -92.3438 -100.657 137.64 537.433 PRESSAVG: 43914000 -36.019 24.2282 -0.418025 24.2282 11.3099 25.989 -0.418025 25.989 5.03185 GPRESSAVG: 43914000 -35.7361 21.5468 1.81867 22.9256 13.349 27.3908 1.33114 28.1284 3.94053 TIMING: 43914000 CPU: 25347.6, 0.00835189/step Wall: 25347.6, 0.00835189/step, 14.1193 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43914000 1835.5138 10189.1785 6843.9679 90.8003 -67729.6092 -640.4911 0.0000 0.0000 21931.8471 -27478.7927 309.9300 -49410.6398 -27306.8485 309.7277 334.3336 329.4849 310176.3568 -6.5591 -6.1489 PRESSURE: 43914500 -343.141 13.0134 -228.546 13.0134 -680.444 246.281 -228.546 246.281 -234.653 GPRESSURE: 43914500 -438.711 29.933 -291.508 -172.952 -454.304 234.385 -200.797 128.569 -257.962 PRESSAVG: 43914500 -12.9147 -6.4511 35.9073 -6.4511 20.8101 -13.8008 35.9073 -13.8008 -1.69931 GPRESSAVG: 43914500 -10.7371 -7.1927 35.6215 -7.5272 18.9311 -15.0842 35.5421 -14.7937 -1.01224 TIMING: 43914500 CPU: 25351.7, 0.00831937/step Wall: 25351.7, 0.00831937/step, 14.0632 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43914500 1880.8162 10284.6965 6860.4213 78.9248 -67920.8190 -580.5334 0.0000 0.0000 22044.7866 -27351.7069 311.5260 -49396.4935 -27183.2878 309.3481 -419.4127 -383.6589 312661.4507 2.0654 2.3939 WRITING COORDINATES TO DCD FILE AT STEP 43915000 WRITING COORDINATES TO RESTART FILE AT STEP 43915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43915000 -379.667 -109.232 106.521 -109.232 77.9983 -45.0159 106.521 -45.0159 -662.448 GPRESSURE: 43915000 -393.138 -4.94445 28.7221 -135.466 95.0588 -105.367 64.8666 -100.196 -624.306 PRESSAVG: 43915000 6.98398 -55.0144 -35.0176 -55.0144 -56.1667 -8.96209 -35.0176 -8.96209 -22.7079 GPRESSAVG: 43915000 5.49888 -53.8068 -37.0541 -56.2823 -55.5502 -9.37726 -32.0707 -9.15553 -21.2017 TIMING: 43915000 CPU: 25355.9, 0.00834572/step Wall: 25355.9, 0.00834573/step, 14.1066 hours remaining, 3845.269531 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: 43915000 1872.1635 10332.0653 6842.1957 67.3284 -67516.7365 -752.3332 0.0000 0.0000 21863.9518 -27291.3649 308.9705 -49155.3167 -27119.9771 309.1971 -321.3723 -307.4617 311116.4096 -23.9635 -23.7510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43915000 PRESSURE: 43915500 737.57 -24.0314 16.8467 -24.0314 -324.694 -276.157 16.8467 -276.157 176.735 GPRESSURE: 43915500 685.056 189.721 -128.555 211.824 -184.804 -136.666 -95.0172 -174.451 166.913 PRESSAVG: 43915500 46.5738 34.8708 -0.449043 34.8708 -6.70691 70.8453 -0.449043 70.8453 29.5335 GPRESSAVG: 43915500 46.4166 36.1382 -0.296097 38.5617 -5.71559 72.2453 -2.87839 70.7464 28.8686 TIMING: 43915500 CPU: 25360.1, 0.00840343/step Wall: 25360.1, 0.00840343/step, 14.203 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43915500 1877.6615 10329.5815 6892.2796 90.6447 -67837.3421 -571.2746 0.0000 0.0000 22005.1880 -27213.2613 310.9664 -49218.4493 -27038.4558 310.2951 196.5372 222.3883 309816.8312 23.1335 23.1899 LDB: ============= START OF LOAD BALANCING ============== 25362.3 LDB: ============== END OF LOAD BALANCING =============== 25362.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25362.3 LDB: ============= START OF LOAD BALANCING ============== 25362.7 LDB: Largest compute 754 load 0.039084 is 13.2% of average load 0.296785 LDB: Average compute 0.010234 is 3.4% of average load 0.296785 LDB: TIME 25362.7 LOAD: AVG 0.296785 MAX 0.321795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25362.7 LOAD: AVG 0.296785 MAX 0.321795 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25362.7 LOAD: AVG 0.296785 MAX 0.312953 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25362.7 LDB: =============== DONE WITH MIGRATION ================ 25362.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43916000 41.9153 48.9346 114.031 48.9346 498.645 147.668 114.031 147.668 -912.473 GPRESSURE: 43916000 -130.736 -65.3005 97.3554 97.3211 544.112 97.3021 410.558 146.27 -737.345 PRESSAVG: 43916000 -5.51149 28.044 -39.5856 28.044 12.5146 36.2654 -39.5856 36.2654 31.5007 GPRESSAVG: 43916000 -5.42717 27.0255 -38.6601 26.5743 12.6537 34.7553 -36.7371 35.9281 31.6729 TIMING: 43916000 CPU: 25364.3, 0.00837188/step Wall: 25364.3, 0.00837189/step, 14.1485 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43916000 1913.5559 10370.3336 6880.7030 78.0115 -67587.5640 -730.9286 0.0000 0.0000 21782.6769 -27293.2116 307.8220 -49075.8886 -27116.3511 309.4096 -123.9710 -107.9898 311784.8519 12.8346 12.9665 PRESSURE: 43916500 -147.765 -228.129 -234.905 -228.129 -32.507 299.152 -234.905 299.152 4.77543 GPRESSURE: 43916500 -116.649 -212.326 -198.217 -430.642 -116.419 46.9374 -229.503 222.819 54.1581 PRESSAVG: 43916500 47.3523 20.2764 -10.7226 20.2764 -51.8504 9.74035 -10.7226 9.74035 5.29013 GPRESSAVG: 43916500 47.2571 20.4058 -11.6365 20.2195 -51.7252 8.93492 -10.291 10.3781 5.24259 TIMING: 43916500 CPU: 25368.5, 0.00838886/step Wall: 25368.5, 0.00838886/step, 14.176 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43916500 1840.9265 10448.6109 6875.5232 102.4685 -67660.8368 -740.8378 0.0000 0.0000 21784.7339 -27349.4118 307.8511 -49134.1456 -27179.7999 309.1760 -58.4988 -59.6364 310787.5400 0.2640 0.2582 PRESSURE: 43917000 343.253 261.292 6.12765 261.292 -58.975 190.559 6.12765 190.559 -215.479 GPRESSURE: 43917000 482.5 266.786 84.3151 207.547 -38.1037 135.632 -72.872 114.911 -306.963 PRESSAVG: 43917000 60.5781 14.917 -27.0123 14.917 -4.31584 44.7554 -27.0123 44.7554 0.680235 GPRESSAVG: 43917000 60.201 15.0703 -24.272 15.5291 -4.05272 42.5969 -27.0988 44.9474 -1.15804 TIMING: 43917000 CPU: 25372.7, 0.00846731/step Wall: 25372.7, 0.00846731/step, 14.3074 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43917000 1866.2318 10264.7673 6840.7299 90.3358 -67931.3418 -527.1632 0.0000 0.0000 22037.1935 -27359.2468 311.4187 -49396.4402 -27175.3285 310.2576 22.9329 45.8111 309842.3501 18.9808 18.3301 LDB: ============= START OF LOAD BALANCING ============== 25375.8 LDB: ============== END OF LOAD BALANCING =============== 25375.8 LDB: =============== DONE WITH MIGRATION ================ 25375.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25376.1 LDB: Largest compute 952 load 0.039883 is 13.4% of average load 0.298229 LDB: Average compute 0.010259 is 3.4% of average load 0.298229 LDB: TIME 25376.1 LOAD: AVG 0.298229 MAX 0.331056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25376.1 LOAD: AVG 0.298229 MAX 0.331056 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25376.1 LOAD: AVG 0.298229 MAX 0.314555 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25376.1 LDB: =============== DONE WITH MIGRATION ================ 25376.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43917500 137.877 -252.88 -55.3932 -252.88 -370.783 106.237 -55.3932 106.237 -425.526 GPRESSURE: 43917500 12.1819 -124.105 144.046 -108.873 -182.772 36.2495 -44.5831 3.03564 -395.417 PRESSAVG: 43917500 46.3925 -28.484 -14.0741 -28.484 -28.5822 -12.1786 -14.0741 -12.1786 25.962 GPRESSAVG: 43917500 45.6479 -28.6356 -14.5096 -27.0476 -28.1192 -11.6626 -16.3043 -12.7487 25.5327 TIMING: 43917500 CPU: 25376.9, 0.00836566/step Wall: 25376.9, 0.00836566/step, 14.1345 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43917500 1816.4910 10275.2917 6883.6427 90.8401 -67642.7874 -632.5928 0.0000 0.0000 22007.5303 -27201.5845 310.9995 -49209.1148 -27033.5846 310.0038 -219.4772 -188.6691 312183.5540 14.5908 14.3538 PRESSURE: 43918000 742.571 -93.9364 -39.9547 -93.9364 88.0773 53.2714 -39.9547 53.2714 384.303 GPRESSURE: 43918000 608.612 -240.109 -138.78 170.346 235.432 146.207 83.9096 -47.0637 472.64 PRESSAVG: 43918000 29.8808 -32.2808 51.6271 -32.2808 -34.2552 32.7818 51.6271 32.7818 37.94 GPRESSAVG: 43918000 29.7866 -30.3765 51.9287 -33.2164 -34.2884 31.5694 54.6367 34.0937 40.4742 TIMING: 43918000 CPU: 25381.1, 0.00834215/step Wall: 25381.1, 0.00834215/step, 14.0936 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43918000 1851.4560 10228.3073 6915.7520 78.3972 -67992.3760 -367.5509 0.0000 0.0000 21997.7030 -27288.3114 310.8606 -49286.0144 -27118.5822 310.8272 404.9839 438.8945 310032.9660 11.1885 11.9908 PRESSURE: 43918500 315.489 -82.8491 76.954 -82.8491 51.2936 -354.781 76.954 -354.781 -194.161 GPRESSURE: 43918500 283.545 -122.809 145.452 -78.4328 111.064 -300.078 -26.9401 -195.443 -237.724 PRESSAVG: 43918500 21.1375 -36.347 -48.5611 -36.347 -62.0742 29.2601 -48.5611 29.2601 -11.5755 GPRESSAVG: 43918500 23.4295 -36.6089 -45.1306 -36.5769 -62.6342 29.2745 -50.1657 29.049 -13.6092 TIMING: 43918500 CPU: 25385.2, 0.00830583/step Wall: 25385.2, 0.00830583/step, 14.0311 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43918500 1855.9160 10360.0796 6849.4598 85.8994 -68018.5248 -506.1173 0.0000 0.0000 22210.9953 -27162.2919 313.8748 -49373.2872 -26980.5928 310.0864 57.5404 52.2947 310174.0988 -17.5041 -17.6046 LDB: ============= START OF LOAD BALANCING ============== 25389.1 LDB: ============== END OF LOAD BALANCING =============== 25389.1 LDB: =============== DONE WITH MIGRATION ================ 25389.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25389.5 LDB: Largest compute 754 load 0.041768 is 14.1% of average load 0.296458 LDB: Average compute 0.010234 is 3.5% of average load 0.296458 LDB: TIME 25389.5 LOAD: AVG 0.296458 MAX 0.331672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25389.5 LOAD: AVG 0.296458 MAX 0.331672 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25389.5 LOAD: AVG 0.296458 MAX 0.3126 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25389.5 LDB: =============== DONE WITH MIGRATION ================ 25389.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43919000 553.769 -128.55 37.7549 -128.55 -196.908 338.347 37.7549 338.347 114.673 GPRESSURE: 43919000 453.489 -75.8104 -49.499 -136.372 -6.23558 224.15 9.58401 254.505 73.0913 PRESSAVG: 43919000 38.6144 54.2902 -7.1832 54.2902 -70.5411 35.1825 -7.1832 35.1825 -22.9332 GPRESSAVG: 43919000 35.1223 53.8611 -8.90565 54.0804 -71.3699 35.4198 -6.47464 36.4812 -23.5472 TIMING: 43919000 CPU: 25389.4, 0.00839725/step Wall: 25389.4, 0.00839725/step, 14.1843 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43919000 1881.7892 10409.2606 6907.0059 76.2456 -67697.4859 -624.9964 0.0000 0.0000 21728.6461 -27319.5349 307.0585 -49048.1810 -27156.0135 310.5108 157.1782 173.4481 310297.2565 -18.2866 -19.9316 PRESSURE: 43919500 161.25 -283.54 291.541 -283.54 210.213 152.16 291.541 152.16 258.075 GPRESSURE: 43919500 134.449 -458.785 217.073 -221.481 285.807 88.4811 68.6848 312.724 270.613 PRESSAVG: 43919500 20.7118 49.8717 -21.0797 49.8717 -50.6184 25.272 -21.0797 25.272 0.374053 GPRESSAVG: 43919500 21.528 49.2529 -20.2714 50.4577 -51.0586 23.8286 -19.7906 25.3262 0.0803981 TIMING: 43919500 CPU: 25393.6, 0.00832291/step Wall: 25393.6, 0.00832291/step, 14.0576 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43919500 1895.9042 10394.6547 6868.2548 81.9365 -67601.0250 -672.8824 0.0000 0.0000 21928.9633 -27104.1941 309.8893 -49033.1574 -26931.3487 310.9261 209.8458 230.2896 310116.6286 -9.8442 -9.8167 PRESSURE: 43920000 -456.046 -244.997 222.246 -244.997 260.457 141.667 222.246 141.667 -226.077 GPRESSURE: 43920000 -357.685 -126.029 183.054 -266.243 287.062 -7.31969 23.5536 120.831 -237.911 PRESSAVG: 43920000 -1.98085 0.619145 26.8805 0.619145 -41.2562 63.923 26.8805 63.923 9.14542 GPRESSAVG: 43920000 -1.56875 4.97727 26.5276 -0.561033 -40.4839 64.1394 26.1247 63.7452 8.83754 TIMING: 43920000 CPU: 25397.8, 0.00836233/step Wall: 25397.8, 0.00836234/step, 14.1231 hours remaining, 3845.269531 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: 43920000 1831.7647 10307.8584 6867.2157 77.7765 -67502.0314 -781.7887 0.0000 0.0000 21995.0484 -27204.1564 310.8231 -49199.2048 -27027.9003 310.3929 -140.5551 -102.8445 311412.4598 -11.3639 -11.0717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43920000 WRITING COORDINATES TO DCD FILE AT STEP 43920000 WRITING COORDINATES TO RESTART FILE AT STEP 43920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25402.5 LDB: ============== END OF LOAD BALANCING =============== 25402.5 LDB: =============== DONE WITH MIGRATION ================ 25402.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25402.8 LDB: Largest compute 754 load 0.041094 is 13.8% of average load 0.296764 LDB: Average compute 0.010226 is 3.4% of average load 0.296764 LDB: TIME 25402.8 LOAD: AVG 0.296764 MAX 0.320776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25402.8 LOAD: AVG 0.296764 MAX 0.320776 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25402.8 LOAD: AVG 0.296764 MAX 0.312971 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25402.8 LDB: =============== DONE WITH MIGRATION ================ 25402.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43920500 88.8211 -175.542 -98.2689 -175.542 343.309 410.535 -98.2689 410.535 -555.783 GPRESSURE: 43920500 103.476 -79.7238 -102.371 -120.978 254.105 355.052 -63.234 395.83 -458.426 PRESSAVG: 43920500 4.32672 27.5084 -0.0702407 27.5084 15.8612 -38.1232 -0.0702407 -38.1232 -0.466749 GPRESSAVG: 43920500 3.50367 27.7904 0.544431 27.3025 16.7746 -39.241 -0.287165 -36.304 -0.439841 TIMING: 43920500 CPU: 25401.9, 0.00837114/step Wall: 25401.9, 0.00837114/step, 14.1368 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43920500 1906.9754 10406.5026 6840.0044 93.6157 -67660.3791 -656.6482 0.0000 0.0000 22127.9958 -26941.9333 312.7019 -49069.9292 -26769.0504 311.1367 -41.2178 -33.6150 310313.3449 6.5737 6.6128 PRESSURE: 43921000 225.876 18.6724 499.956 18.6724 450.066 -141.468 499.956 -141.468 455.403 GPRESSURE: 43921000 246.553 -18.1903 636.227 84.4966 534.118 -173.803 333.177 -168.234 412.276 PRESSAVG: 43921000 -7.67266 1.86604 44.9674 1.86604 58.6092 -13.3724 44.9674 -13.3724 13.6635 GPRESSAVG: 43921000 -7.95985 -0.191075 46.7765 2.16683 60.608 -12.7396 42.7155 -11.8722 14.467 TIMING: 43921000 CPU: 25406.1, 0.0082988/step Wall: 25406.1, 0.0082988/step, 14.0134 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43921000 1831.8318 10439.5329 6935.8130 81.1637 -67812.4900 -727.7182 0.0000 0.0000 21930.7089 -27321.1579 309.9139 -49251.8668 -27150.8074 310.4463 377.1151 397.6489 309563.5087 21.5333 22.3717 PRESSURE: 43921500 568.949 -354.027 381.924 -354.027 461.439 -2.66646 381.924 -2.66646 802.821 GPRESSURE: 43921500 486.895 -318.319 336.295 -323.5 663.404 -54.7716 422.501 -45.4944 634.36 PRESSAVG: 43921500 66.1612 32.0713 4.13792 32.0713 8.5391 -22.7424 4.13792 -22.7424 -12.8904 GPRESSAVG: 43921500 67.1143 32.2015 2.56969 32.4708 7.4674 -23.6484 6.05549 -26.2202 -12.5882 TIMING: 43921500 CPU: 25410.3, 0.00835408/step Wall: 25410.3, 0.00835408/step, 14.1056 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43921500 1819.8315 10367.0933 6893.1630 78.0474 -67852.6132 -680.9479 0.0000 0.0000 21782.1771 -27593.2487 307.8149 -49375.4258 -27420.3203 309.4739 611.0696 594.8864 309474.3507 20.6033 20.6645 LDB: ============= START OF LOAD BALANCING ============== 25415.8 LDB: ============== END OF LOAD BALANCING =============== 25415.8 LDB: =============== DONE WITH MIGRATION ================ 25415.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25416.2 LDB: Largest compute 754 load 0.039465 is 13.3% of average load 0.296113 LDB: Average compute 0.010224 is 3.5% of average load 0.296113 LDB: TIME 25416.2 LOAD: AVG 0.296113 MAX 0.326232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25416.2 LOAD: AVG 0.296113 MAX 0.326232 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25416.2 LOAD: AVG 0.296113 MAX 0.311982 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25416.2 LDB: =============== DONE WITH MIGRATION ================ 25416.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43922000 499.947 -374.975 525.859 -374.975 -397.191 126.629 525.859 126.629 -357.025 GPRESSURE: 43922000 349.99 -442.293 408.725 -345.007 -236.759 -25.1017 619.778 150.414 -316.269 PRESSAVG: 43922000 89.6438 2.99735 -25.9204 2.99735 -56.732 -22.4978 -25.9204 -22.4978 -17.4006 GPRESSAVG: 43922000 88.1963 4.01575 -25.7442 2.45632 -57.0636 -22.9043 -24.6248 -20.3335 -18.3152 TIMING: 43922000 CPU: 25414.4, 0.00831627/step Wall: 25414.4, 0.00831627/step, 14.0406 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43922000 1919.9479 10384.2524 6903.7110 79.2418 -67900.3752 -625.7339 0.0000 0.0000 22137.0840 -27101.8721 312.8303 -49238.9560 -26926.5560 309.8345 -84.7562 -67.6790 310432.7322 5.1704 4.2725 PRESSURE: 43922500 315.103 -112.772 -137.475 -112.772 -142.375 21.3303 -137.475 21.3303 224.83 GPRESSURE: 43922500 363.773 14.6291 -160.318 6.90819 -35.0102 -41.5607 74.7564 -235.967 96.311 PRESSAVG: 43922500 47.7151 0.519952 -17.0495 0.519952 -24.128 -27.5189 -17.0495 -27.5189 -7.67344 GPRESSAVG: 43922500 47.2495 1.19527 -14.9793 -2.02384 -23.603 -27.2866 -17.0429 -28.6419 -7.57505 TIMING: 43922500 CPU: 25418.6, 0.00828922/step Wall: 25418.6, 0.00828922/step, 13.9938 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43922500 1809.9504 10382.9025 6892.6680 83.1869 -67823.9315 -646.8913 0.0000 0.0000 21867.5471 -27434.5679 309.0214 -49302.1150 -27255.9754 310.8647 132.5192 141.6911 311174.9372 5.3046 5.3571 PRESSURE: 43923000 363.98 -118.365 -349.893 -118.365 -200.644 353.827 -349.893 353.827 694.131 GPRESSURE: 43923000 265.569 -122.688 -447.99 28.0226 -82.8274 393.832 -300.377 305.587 722.777 PRESSAVG: 43923000 70.6759 -47.6728 -19.1384 -47.6728 -39.1587 -7.10293 -19.1384 -7.10293 -17.8713 GPRESSAVG: 43923000 71.8214 -50.6542 -18.8633 -48.1261 -38.1136 -6.72189 -18.0819 -5.95614 -16.3102 TIMING: 43923000 CPU: 25422.8, 0.0083598/step Wall: 25422.8, 0.0083598/step, 14.1118 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43923000 1863.2137 10305.3769 6904.4886 91.0361 -67897.8343 -517.9923 0.0000 0.0000 21807.5924 -27444.1190 308.1741 -49251.7114 -27278.1120 308.6552 285.8221 301.8396 310253.0292 4.5486 5.7992 PRESSURE: 43923500 110.806 -77.9975 -374.235 -77.9975 -301.609 122.536 -374.235 122.536 -46.1912 GPRESSURE: 43923500 77.1855 -101.586 -288.765 -191.483 -334.905 122.931 -390.745 43.028 65.88 PRESSAVG: 43923500 27.3361 -6.36249 -44.7212 -6.36249 22.0507 -6.19384 -44.7212 -6.19384 -34.698 GPRESSAVG: 43923500 27.4602 -6.51346 -44.6225 -5.62145 23.5001 -4.79538 -44.9368 -8.51916 -33.5455 TIMING: 43923500 CPU: 25426.9, 0.0083558/step Wall: 25426.9, 0.0083558/step, 14.1039 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43923500 1878.9173 10235.0401 6861.4548 88.7114 -67695.8928 -659.5795 0.0000 0.0000 22066.5615 -27224.7871 311.8337 -49291.3487 -27052.8447 309.8744 -78.9981 -63.9466 311046.7857 4.8963 5.8049 LDB: ============= START OF LOAD BALANCING ============== 25429.2 LDB: ============== END OF LOAD BALANCING =============== 25429.2 LDB: =============== DONE WITH MIGRATION ================ 25429.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25429.5 LDB: Largest compute 754 load 0.040045 is 13.5% of average load 0.297309 LDB: Average compute 0.010253 is 3.4% of average load 0.297309 LDB: TIME 25429.5 LOAD: AVG 0.297309 MAX 0.32303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25429.5 LOAD: AVG 0.297309 MAX 0.32303 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25429.5 LOAD: AVG 0.297309 MAX 0.313375 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25429.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25429.5 PRESSURE: 43924000 -463.336 37.4963 -182.511 37.4963 -6.29338 -196.867 -182.511 -196.867 -1065.24 GPRESSURE: 43924000 -390.41 157.125 -68.4682 -25.6995 -68.0706 -75.1019 62.953 -169.152 -1076.65 PRESSAVG: 43924000 64.2298 -21.3982 -0.871607 -21.3982 -35.3296 -28.1149 -0.871607 -28.1149 -10.1073 GPRESSAVG: 43924000 63.8568 -21.9032 -0.414057 -19.5319 -34.012 -27.963 0.327706 -27.7678 -11.5201 TIMING: 43924000 CPU: 25431.1, 0.00831165/step Wall: 25431.1, 0.00831165/step, 14.0282 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43924000 1921.9991 10270.1811 6960.6539 79.7143 -67782.8226 -658.9634 0.0000 0.0000 21956.6412 -27252.5963 310.2804 -49209.2376 -27073.3104 310.8019 -511.6222 -511.7105 311464.6859 6.2643 6.1082 PRESSURE: 43924500 114.214 -67.3469 -67.4614 -67.3469 193.338 16.0195 -67.4614 16.0195 -36.6932 GPRESSURE: 43924500 39.8661 -210.372 78.3097 -167.01 262.724 179.238 77.9874 -40.0173 -26.1851 PRESSAVG: 43924500 13.0841 -39.7296 -11.174 -39.7296 -32.1002 -43.8469 -11.174 -43.8469 21.8497 GPRESSAVG: 43924500 13.3112 -42.9875 -9.9639 -40.5001 -33.9671 -42.6818 -11.317 -43.5812 22.8829 TIMING: 43924500 CPU: 25435.2, 0.00829333/step Wall: 25435.2, 0.00829333/step, 13.9961 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43924500 1873.8945 10305.6568 6921.2331 87.8697 -67934.1019 -463.6487 0.0000 0.0000 21948.2053 -27260.8912 310.1612 -49209.0965 -27081.6920 310.0578 90.2861 92.1350 312026.6962 0.9445 0.7423 PRESSURE: 43925000 227.449 70.596 166.504 70.596 390.54 164.228 166.504 164.228 615.846 GPRESSURE: 43925000 194.088 40.447 140.007 306.689 393.09 115.9 119.775 -37.8608 691.539 PRESSAVG: 43925000 48.8061 6.15249 40.0788 6.15249 -2.08675 -6.12844 40.0788 -6.12844 30.3064 GPRESSAVG: 43925000 49.3846 6.09672 39.4039 6.5957 -3.1918 -7.94841 40.9142 -7.48134 28.4632 TIMING: 43925000 CPU: 25439.4, 0.00829874/step Wall: 25439.4, 0.00829874/step, 14.0041 hours remaining, 3845.269531 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: 43925000 1845.9493 10363.6731 6957.2154 94.0895 -67847.9492 -645.3934 0.0000 0.0000 21979.7875 -27252.6278 310.6075 -49232.4153 -27069.1373 311.2104 411.2782 426.2393 311159.8964 25.6752 24.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43925000 WRITING COORDINATES TO DCD FILE AT STEP 43925000 WRITING COORDINATES TO RESTART FILE AT STEP 43925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43925000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25442.5 LDB: ============== END OF LOAD BALANCING =============== 25442.5 LDB: =============== DONE WITH MIGRATION ================ 25442.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25442.8 LDB: Largest compute 952 load 0.042156 is 14.2% of average load 0.296096 LDB: Average compute 0.010213 is 3.4% of average load 0.296096 LDB: TIME 25442.8 LOAD: AVG 0.296096 MAX 0.321996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25442.8 LOAD: AVG 0.296096 MAX 0.321996 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25442.8 LOAD: AVG 0.296096 MAX 0.312304 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25442.8 LDB: =============== DONE WITH MIGRATION ================ 25442.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43925500 239.683 32.4087 260.935 32.4087 208.582 -216.48 260.935 -216.48 444.107 GPRESSURE: 43925500 273.642 50.3943 256.808 -168.524 297.792 -223.85 270.508 -270.472 338.966 PRESSAVG: 43925500 97.9754 -24.5617 15.9318 -24.5617 -103.384 -23.6928 15.9318 -23.6928 -32.4803 GPRESSAVG: 43925500 93.3598 -22.6939 15.7479 -26.8232 -102.389 -20.8991 17.167 -23.3502 -34.9357 TIMING: 43925500 CPU: 25443.6, 0.00835631/step Wall: 25443.6, 0.00835631/step, 14.1001 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43925500 1861.9151 10428.3926 6894.3159 91.6656 -68264.7995 -378.9558 0.0000 0.0000 21845.1603 -27522.3059 308.7050 -49367.4661 -27354.0427 309.3260 297.4573 303.4666 311148.2770 -12.6296 -14.6550 PRESSURE: 43926000 562.666 -82.4352 -7.57626 -82.4352 856.234 -161.215 -7.57626 -161.215 306.159 GPRESSURE: 43926000 497.231 -6.98222 31.0934 127.483 907.284 -64.4647 76.3383 -209.054 410.84 PRESSAVG: 43926000 -15.6074 -12.0996 10.6947 -12.0996 -38.3277 -38.8944 10.6947 -38.8944 -10.4181 GPRESSAVG: 43926000 -15.0718 -13.4346 10.9685 -10.6634 -38.7191 -40.536 10.3503 -42.1383 -11.586 TIMING: 43926000 CPU: 25447.7, 0.0083007/step Wall: 25447.7, 0.0083007/step, 14.0051 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43926000 1851.8980 10282.9348 6860.7048 90.2375 -68002.0696 -465.9628 0.0000 0.0000 21859.0414 -27523.2158 308.9012 -49382.2572 -27343.8786 309.2204 575.0196 605.1183 311381.0596 -21.4511 -21.7923 PRESSURE: 43926500 272.16 465.495 -174.475 465.495 186.142 -89.8083 -174.475 -89.8083 294.027 GPRESSURE: 43926500 309.218 333.712 -157.405 305.253 246.236 18.0026 -284.264 -194.163 268.073 PRESSAVG: 43926500 -11.4769 51.0453 3.65577 51.0453 -62.8944 -29.1105 3.65577 -29.1105 -0.979389 GPRESSAVG: 43926500 -10.8429 50.5721 1.94088 50.6254 -63.4661 -30.4518 1.5007 -27.5724 -2.04417 TIMING: 43926500 CPU: 25451.9, 0.00833142/step Wall: 25451.9, 0.00833142/step, 14.0558 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43926500 1839.4507 10244.7955 6933.6488 72.8804 -67592.5135 -719.8087 0.0000 0.0000 21906.5468 -27315.0000 309.5725 -49221.5468 -27137.2813 309.3446 250.7767 274.5092 311531.5234 -25.1169 -25.4511 LDB: ============= START OF LOAD BALANCING ============== 25455.8 LDB: ============== END OF LOAD BALANCING =============== 25455.8 LDB: =============== DONE WITH MIGRATION ================ 25455.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25456.1 LDB: Largest compute 952 load 0.039603 is 13.4% of average load 0.296266 LDB: Average compute 0.010213 is 3.4% of average load 0.296266 LDB: TIME 25456.1 LOAD: AVG 0.296266 MAX 0.32513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25456.1 LOAD: AVG 0.296266 MAX 0.32513 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25456.1 LOAD: AVG 0.296266 MAX 0.312273 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25456.1 LDB: =============== DONE WITH MIGRATION ================ 25456.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43927000 -63.5671 134.1 -0.661659 134.1 74.5053 92.8606 -0.661659 92.8606 984.128 GPRESSURE: 43927000 76.9744 270.895 25.2678 34.3742 62.0504 238.9 -75.0107 -113.04 835.65 PRESSAVG: 43927000 116.478 38.1864 -10.3584 38.1864 -68.8736 -14.4797 -10.3584 -14.4797 -1.26874 GPRESSAVG: 43927000 116.345 37.7854 -12.0701 38.9141 -68.932 -13.6076 -10.917 -14.5764 -1.42101 TIMING: 43927000 CPU: 25456.1, 0.00835681/step Wall: 25456.1, 0.00835681/step, 14.0975 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43927000 1918.7715 10501.7490 6869.7670 83.3894 -67952.6957 -511.4695 0.0000 0.0000 21684.0963 -27406.3920 306.4289 -49090.4883 -27233.7769 309.0931 331.6888 324.8916 310187.4630 15.4451 15.3308 PRESSURE: 43927500 -72.2306 19.7058 -575.032 19.7058 -137.651 188.16 -575.032 188.16 -278.954 GPRESSURE: 43927500 -82.9123 -49.5559 -472.46 -68.3187 -33.6152 238.318 -401.841 57.1385 -292.95 PRESSAVG: 43927500 89.5583 -21.648 5.09942 -21.648 -32.6522 -7.00279 5.09942 -7.00279 14.6102 GPRESSAVG: 43927500 87.4221 -20.4905 5.39945 -20.9883 -32.7687 -6.76674 5.50134 -7.54515 14.6069 TIMING: 43927500 CPU: 25460.2, 0.00831203/step Wall: 25460.2, 0.00831203/step, 14.0208 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43927500 1856.1970 10355.6433 6924.5769 99.6266 -67553.0234 -781.7969 0.0000 0.0000 22164.7880 -26933.9885 313.2218 -49098.7765 -26767.1917 309.9458 -162.9452 -136.4925 310587.5200 23.8388 23.0868 PRESSURE: 43928000 170.976 165.406 45.59 165.406 -295.771 -224.242 45.59 -224.242 -28.4178 GPRESSURE: 43928000 33.1223 64.9286 -158.396 181.759 -29.4955 -164.676 186.494 -185.25 -198.886 PRESSAVG: 43928000 58.3566 -26.4641 -55.4437 -26.4641 -60.261 -31.7209 -55.4437 -31.7209 -19.2719 GPRESSAVG: 43928000 60.5845 -26.7704 -57.4648 -25.5128 -60.9012 -31.4954 -55.5753 -31.89 -20.2531 TIMING: 43928000 CPU: 25464.4, 0.0083063/step Wall: 25464.4, 0.0083063/step, 14.01 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43928000 1848.0515 10464.3874 6852.7755 80.4310 -67588.3694 -633.7680 0.0000 0.0000 22194.8980 -26781.5940 313.6473 -48976.4920 -26606.5447 312.1272 -51.0707 -65.0866 311662.6859 -7.0588 -6.8566 LDB: ============= START OF LOAD BALANCING ============== 25469.1 LDB: ============== END OF LOAD BALANCING =============== 25469.1 LDB: =============== DONE WITH MIGRATION ================ 25469.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25469.4 LDB: Largest compute 952 load 0.042180 is 14.3% of average load 0.294529 LDB: Average compute 0.010161 is 3.5% of average load 0.294529 LDB: TIME 25469.4 LOAD: AVG 0.294529 MAX 0.31781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25469.4 LOAD: AVG 0.294529 MAX 0.31781 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25469.4 LOAD: AVG 0.294529 MAX 0.310659 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25469.4 LDB: =============== DONE WITH MIGRATION ================ 25469.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43928500 63.5571 363.073 62.3263 363.073 27.4921 -136.49 62.3263 -136.49 629.681 GPRESSURE: 43928500 147.799 449.244 53.7441 302.408 196 -146.724 145.516 -297.968 483.333 PRESSAVG: 43928500 88.4965 -5.22886 3.98395 -5.22886 -97.4097 -24.933 3.98395 -24.933 -20.4091 GPRESSAVG: 43928500 89.3214 -6.93383 5.0266 -3.53691 -97.5333 -23.8121 4.06563 -24.3782 -20.7392 TIMING: 43928500 CPU: 25468.5, 0.00833453/step Wall: 25468.5, 0.00833453/step, 14.0564 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43928500 1895.4245 10486.2981 6889.9500 85.6114 -67925.7457 -509.0769 0.0000 0.0000 22142.7894 -26934.7493 312.9109 -49077.5387 -26760.3385 312.2720 240.2435 275.7107 310870.2788 -9.7741 -9.6504 PRESSURE: 43929000 -393.929 394.873 -356.269 394.873 -460.355 81.1191 -356.269 81.1191 -715.925 GPRESSURE: 43929000 -575.793 433.992 -117.529 325.14 -249.186 109.404 -294.635 -66.3414 -637.715 PRESSAVG: 43929000 50.1512 -10.377 -1.90216 -10.377 -71.3593 54.7719 -1.90216 54.7719 -6.55444 GPRESSAVG: 43929000 51.0689 -9.17333 -2.19483 -8.72358 -73.6804 54.4811 -3.36083 54.1836 -6.80542 TIMING: 43929000 CPU: 25472.7, 0.0083346/step Wall: 25472.7, 0.0083346/step, 14.0554 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43929000 1901.6732 10460.0409 6945.5824 84.2762 -67666.3684 -760.6010 0.0000 0.0000 22017.6157 -27017.7809 311.1420 -49035.3966 -26841.7994 312.1913 -523.4032 -487.5649 312009.8687 -9.2542 -9.8056 PRESSURE: 43929500 116.253 -299.519 -71.9573 -299.519 -210.885 106.204 -71.9573 106.204 -332.85 GPRESSURE: 43929500 -115.948 -149.115 -4.50027 -145.875 -33.9658 258.133 -62.6686 206.998 -247.639 PRESSAVG: 43929500 -1.91325 -70.677 -53.0381 -70.677 -7.53666 42.6149 -53.0381 42.6149 -5.62981 GPRESSAVG: 43929500 -1.5269 -70.8084 -52.2632 -70.7853 -8.42487 43.0211 -53.3784 45.7367 -7.4945 TIMING: 43929500 CPU: 25476.9, 0.00830994/step Wall: 25476.9, 0.00830994/step, 14.0126 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43929500 1869.0734 10377.6076 6973.1844 83.3849 -67782.4418 -648.2255 0.0000 0.0000 22042.6895 -27084.7276 311.4964 -49127.4171 -26913.6468 311.3662 -142.4941 -132.5176 309582.3617 -5.0266 -5.8154 LDB: ============= START OF LOAD BALANCING ============== 25482.4 LDB: ============== END OF LOAD BALANCING =============== 25482.4 LDB: =============== DONE WITH MIGRATION ================ 25482.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25482.8 LDB: Largest compute 952 load 0.039860 is 13.4% of average load 0.296630 LDB: Average compute 0.010247 is 3.5% of average load 0.296630 LDB: TIME 25482.8 LOAD: AVG 0.29663 MAX 0.319877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25482.8 LOAD: AVG 0.29663 MAX 0.319877 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25482.8 LOAD: AVG 0.29663 MAX 0.312303 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25482.8 LDB: =============== DONE WITH MIGRATION ================ 25482.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43930000 WRITING COORDINATES TO RESTART FILE AT STEP 43930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43930000 -623.707 -101.524 32.7136 -101.524 -401.885 455.819 32.7136 455.819 241.448 GPRESSURE: 43930000 -640.539 -103.362 42.9665 10.7112 -332.528 485.16 -126.81 546.483 212.163 PRESSAVG: 43930000 28.1391 14.6253 -6.57414 14.6253 -49.9769 -3.98178 -6.57414 -3.98178 8.80001 GPRESSAVG: 43930000 25.9246 18.0858 -8.69206 15.4901 -50.0097 -3.17803 -6.2156 -3.35499 10.3268 TIMING: 43930000 CPU: 25481, 0.00836734/step Wall: 25481, 0.00836734/step, 14.1083 hours remaining, 3845.269531 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: 43930000 1797.0351 10247.7657 6933.3592 84.5689 -67944.6523 -691.1399 0.0000 0.0000 21958.1660 -27614.8973 310.3019 -49573.0633 -27438.6026 308.7391 -261.3814 -253.6345 309916.7253 -4.3460 -4.5861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43930000 PRESSURE: 43930500 118.013 18.3184 -119.54 18.3184 -174.123 -499.059 -119.54 -499.059 -553.229 GPRESSURE: 43930500 54.5145 -46.0796 -236.009 -0.315046 -148.656 -441.192 158.986 -374.821 -509.863 PRESSAVG: 43930500 -16.9994 -0.16657 14.8065 -0.16657 21.7885 48.8251 14.8065 48.8251 13.0644 GPRESSAVG: 43930500 -15.2227 -0.633832 18.1074 -0.961059 21.335 50.4716 17.3984 46.6225 11.7147 TIMING: 43930500 CPU: 25485.2, 0.00833361/step Wall: 25485.2, 0.0083336/step, 14.0502 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43930500 1881.2597 10293.4679 6893.5686 84.7289 -67434.6694 -852.7707 0.0000 0.0000 21829.1728 -27305.2422 308.4791 -49134.4150 -27137.2890 309.4520 -203.1127 -201.3347 309586.1277 5.9511 5.9423 PRESSURE: 43931000 9.73452 347.199 -482.711 347.199 492.253 82.4331 -482.711 82.4331 74.1181 GPRESSURE: 43931000 68.2245 279.354 -427.96 207.967 523.943 279.506 -376.652 80.9743 58.4242 PRESSAVG: 43931000 -0.400865 32.1672 13.6814 32.1672 30.5829 39.1979 13.6814 39.1979 -8.43795 GPRESSAVG: 43931000 -2.17502 31.9764 12.8466 34.0665 32.5309 38.0581 11.4899 42.3676 -7.04743 TIMING: 43931000 CPU: 25489.4, 0.00832651/step Wall: 25489.4, 0.00832651/step, 14.0371 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43931000 1878.6410 10464.7989 6871.7541 80.5734 -67829.0392 -594.0743 0.0000 0.0000 22131.0083 -26996.3378 312.7445 -49127.3461 -26820.0559 311.3500 192.0353 216.8639 310640.4783 7.2480 7.7695 PRESSURE: 43931500 -175.157 -102.909 -132.334 -102.909 27.1655 355.642 -132.334 355.642 314.992 GPRESSURE: 43931500 -150.876 -6.2808 -167.053 -10.655 27.2864 299.205 -189.306 212.428 373.156 PRESSAVG: 43931500 -41.0804 12.5611 -24.7248 12.5611 59.2441 59.9453 -24.7248 59.9453 8.415 GPRESSAVG: 43931500 -38.9063 13.8728 -26.0482 11.4257 57.8314 59.9225 -24.7325 58.9163 9.56855 TIMING: 43931500 CPU: 25493.5, 0.00829927/step Wall: 25493.5, 0.00829927/step, 13.99 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43931500 1911.0986 10454.0976 6876.5798 91.7770 -67871.0811 -562.9407 0.0000 0.0000 22099.1202 -27001.3487 312.2938 -49100.4689 -26830.1616 311.4005 55.6667 83.1890 310792.6266 8.8596 9.4979 LDB: ============= START OF LOAD BALANCING ============== 25495.8 LDB: ============== END OF LOAD BALANCING =============== 25495.8 LDB: =============== DONE WITH MIGRATION ================ 25495.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25496.1 LDB: Largest compute 952 load 0.042946 is 14.5% of average load 0.296703 LDB: Average compute 0.010209 is 3.4% of average load 0.296703 LDB: TIME 25496.1 LOAD: AVG 0.296703 MAX 0.322168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25496.1 LOAD: AVG 0.296703 MAX 0.322168 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25496.1 LOAD: AVG 0.296703 MAX 0.312891 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25496.1 LDB: =============== DONE WITH MIGRATION ================ 25496.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43932000 37.8839 146.015 -182.108 146.015 648.79 100.92 -182.108 100.92 122.738 GPRESSURE: 43932000 72.006 92.0481 -135.334 97.1964 591.883 31.3485 -27.512 239.728 189.283 PRESSAVG: 43932000 -20.5 -2.98665 33.3513 -2.98665 7.44113 -26.5323 33.3513 -26.5323 28.1733 GPRESSAVG: 43932000 -21.7853 -3.58162 34.7525 -3.81485 9.10805 -26.39 31.7892 -27.5807 28.5789 TIMING: 43932000 CPU: 25497.7, 0.0083537/step Wall: 25497.7, 0.0083537/step, 14.0806 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43932000 1875.0542 10490.9048 6884.3913 87.3240 -67888.7789 -537.0271 0.0000 0.0000 21911.8247 -27176.3070 309.6471 -49088.1316 -27006.9887 311.1986 269.8041 284.3906 310238.5618 5.0381 5.3005 PRESSURE: 43932500 803.508 65.4528 273.157 65.4528 257.921 45.4004 273.157 45.4004 641.698 GPRESSURE: 43932500 842.959 139.691 259.064 178.311 304.372 13.5685 453.763 -216.799 586.171 PRESSAVG: 43932500 -17.3962 23.8513 -3.8899 23.8513 -12.3691 -9.74154 -3.8899 -9.74154 -3.19546 GPRESSAVG: 43932500 -17.2227 25.1111 -5.3388 22.351 -10.79 -8.24163 -5.40657 -10.0773 -4.09111 TIMING: 43932500 CPU: 25501.9, 0.00831976/step Wall: 25501.9, 0.00831976/step, 14.0223 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43932500 1835.1417 10426.4511 6898.9372 75.3566 -67768.4787 -558.4565 0.0000 0.0000 22046.7747 -27044.2740 311.5541 -49091.0487 -26869.4285 311.0827 567.7086 577.8342 311583.5654 -10.9869 -10.7013 PRESSURE: 43933000 -51.6121 -226.123 73.436 -226.123 -48.0847 411.21 73.436 411.21 260.021 GPRESSURE: 43933000 55.9063 -76.8991 102.809 -237.05 -98.055 461.388 115.239 454.452 249.29 PRESSAVG: 43933000 56.0142 76.8861 62.5706 76.8861 -26.1266 -0.266042 62.5706 -0.266042 -3.85737 GPRESSAVG: 43933000 54.7815 76.8717 60.8459 74.2406 -25.5963 0.6079 65.2721 1.22315 -2.98156 TIMING: 43933000 CPU: 25506, 0.00836197/step Wall: 25506, 0.00836197/step, 14.0922 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43933000 1892.5638 10411.9997 6894.7778 88.0003 -67629.1923 -688.4408 0.0000 0.0000 22099.7019 -26930.5896 312.3020 -49030.2915 -26756.3299 311.7328 53.4415 69.0472 310820.3650 8.6767 8.7346 LDB: ============= START OF LOAD BALANCING ============== 25509.1 LDB: ============== END OF LOAD BALANCING =============== 25509.1 LDB: =============== DONE WITH MIGRATION ================ 25509.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25509.4 LDB: Largest compute 952 load 0.041556 is 14.0% of average load 0.296838 LDB: Average compute 0.010230 is 3.4% of average load 0.296838 LDB: TIME 25509.4 LOAD: AVG 0.296838 MAX 0.321948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25509.4 LOAD: AVG 0.296838 MAX 0.321948 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25509.4 LOAD: AVG 0.296838 MAX 0.312572 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25509.4 LDB: =============== DONE WITH MIGRATION ================ 25509.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43933500 -339.157 63.1858 -107.847 63.1858 -512.699 73.6408 -107.847 73.6408 115.91 GPRESSURE: 43933500 -424.66 120.324 -134.684 108.827 -326.08 80.2541 -215.512 121.115 108.4 PRESSAVG: 43933500 21.1441 39.748 -21.0344 39.748 -10.1827 35.0829 -21.0344 35.0829 -9.82033 GPRESSAVG: 43933500 23.646 42.1112 -20.4294 40.3647 -10.6643 36.649 -21.0944 34.9089 -8.03778 TIMING: 43933500 CPU: 25510.2, 0.00832721/step Wall: 25510.2, 0.00832721/step, 14.0325 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43933500 1883.4838 10460.1929 6893.6643 77.4459 -67683.5738 -789.7358 0.0000 0.0000 21980.7913 -27177.7314 310.6217 -49158.5228 -27009.6921 310.8514 -245.3152 -214.1135 311172.5187 0.3804 1.6480 PRESSURE: 43934000 -536.542 -149.147 35.3428 -149.147 265.516 -252.3 35.3428 -252.3 199.471 GPRESSURE: 43934000 -561.936 -45.7887 234.406 -9.71893 371.595 -72.7957 -48.2511 -272.144 204.631 PRESSAVG: 43934000 16.3058 37.5731 18.4814 37.5731 -37.6408 -21.913 18.4814 -21.913 2.79945 GPRESSAVG: 43934000 15.1906 36.6014 19.0361 38.6055 -36.4799 -22.1527 18.0453 -21.4845 1.40537 TIMING: 43934000 CPU: 25514.4, 0.00840368/step Wall: 25514.4, 0.00840369/step, 14.1602 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43934000 1838.4831 10267.6329 6935.2039 81.8603 -67781.2106 -540.6263 0.0000 0.0000 21684.9695 -27513.6871 306.4413 -49198.6566 -27337.0314 309.6959 -23.8515 4.7634 310601.8835 -6.1785 -6.6280 PRESSURE: 43934500 272.57 136.84 -8.99496 136.84 880.289 -249.442 -8.99496 -249.442 140.458 GPRESSURE: 43934500 305.752 -82.4261 41.5956 44.3753 824.593 -219.535 -31.4013 -67.8391 205.01 PRESSAVG: 43934500 -9.96252 36.4903 -29.6589 36.4903 25.7887 -3.98037 -29.6589 -3.98037 -1.93881 GPRESSAVG: 43934500 -8.8794 36.8546 -30.174 34.4303 26.9743 -4.71948 -29.2536 -5.47615 -0.702844 TIMING: 43934500 CPU: 25518.6, 0.00841667/step Wall: 25518.6, 0.00841667/step, 14.1809 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43934500 1864.0773 10232.2005 6896.5439 85.8308 -67826.7909 -566.6418 0.0000 0.0000 21945.3499 -27369.4304 310.1208 -49314.7803 -27197.1466 309.6564 431.1057 445.1185 310585.6950 4.6291 5.7974 LDB: ============= START OF LOAD BALANCING ============== 25522.5 LDB: ============== END OF LOAD BALANCING =============== 25522.5 LDB: =============== DONE WITH MIGRATION ================ 25522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25522.9 LDB: Largest compute 952 load 0.042365 is 14.3% of average load 0.296385 LDB: Average compute 0.010234 is 3.5% of average load 0.296385 LDB: TIME 25522.9 LOAD: AVG 0.296385 MAX 0.31701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25522.9 LOAD: AVG 0.296385 MAX 0.31701 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25522.9 LOAD: AVG 0.296385 MAX 0.3126 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25522.9 LDB: =============== DONE WITH MIGRATION ================ 25522.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43935000 WRITING COORDINATES TO RESTART FILE AT STEP 43935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43935000 -419.823 71.9914 117.393 71.9914 -188.883 -293.644 117.393 -293.644 -435.175 GPRESSURE: 43935000 -298.167 59.4589 92.0819 0.751786 -93.9562 -330.792 -77.1058 -297.423 -573.86 PRESSAVG: 43935000 9.727 -19.4246 2.99606 -19.4246 32.4618 -40.1006 2.99606 -40.1006 -21.886 GPRESSAVG: 43935000 7.95301 -20.1752 0.823832 -19.0356 30.9115 -43.1213 2.59751 -40.9017 -22.4139 TIMING: 43935000 CPU: 25522.8, 0.00836924/step Wall: 25522.8, 0.00836924/step, 14.0999 hours remaining, 3845.269531 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: 43935000 1863.0403 10410.5608 6890.3190 83.4272 -68093.7657 -555.1100 0.0000 0.0000 21952.1194 -27449.4091 310.2165 -49401.5285 -27274.7917 309.1740 -347.9604 -321.9943 310510.1051 6.7676 5.4835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43935000 WRITING VELOCITIES TO RESTART FILE AT STEP 43935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43935500 344.839 -190.348 -56.8903 -190.348 159.934 195.377 -56.8903 195.377 796.344 GPRESSURE: 43935500 241.226 -241.83 -86.9796 90.7777 248.736 127.752 -79.0947 313.302 817.003 PRESSAVG: 43935500 -18.6756 12.434 34.6501 12.434 10.6002 24.6707 34.6501 24.6707 19.2319 GPRESSAVG: 43935500 -17.9698 11.7538 33.6619 13.1083 10.7449 25.8115 34.7479 24.0378 18.7124 TIMING: 43935500 CPU: 25527.1, 0.00853088/step Wall: 25527.1, 0.00853088/step, 14.371 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43935500 1876.5298 10451.8631 6881.3046 92.8167 -68047.2866 -410.5488 0.0000 0.0000 21916.3020 -27239.0192 309.7103 -49155.3212 -27073.9001 309.6982 433.7057 435.6554 309728.1142 3.7188 3.8292 PRESSURE: 43936000 472.202 -68.4243 16.1396 -68.4243 -54.6167 22.5319 16.1396 22.5319 133.043 GPRESSURE: 43936000 560.674 -59.7222 -15.2233 -150.979 3.91999 107.609 48.2224 38.4434 42.4526 PRESSAVG: 43936000 4.68602 -20.3726 6.23589 -20.3726 41.4966 13.0151 6.23589 13.0151 10.2089 GPRESSAVG: 43936000 5.31312 -21.2544 6.18236 -20.7208 40.091 12.9091 5.08185 10.135 11.6866 TIMING: 43936000 CPU: 25531.3, 0.00837691/step Wall: 25531.3, 0.00837691/step, 14.1104 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43936000 1895.5794 10352.1645 6909.1233 84.1239 -67802.2452 -581.0638 0.0000 0.0000 22083.6857 -27058.6324 312.0757 -49142.3180 -26882.0940 311.3223 183.5427 202.3489 310673.9134 18.7972 19.0302 LDB: ============= START OF LOAD BALANCING ============== 25536 LDB: ============== END OF LOAD BALANCING =============== 25536 LDB: =============== DONE WITH MIGRATION ================ 25536 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25536.3 LDB: Largest compute 2951 load 0.042833 is 14.4% of average load 0.297451 LDB: Average compute 0.010239 is 3.4% of average load 0.297451 LDB: TIME 25536.3 LOAD: AVG 0.297451 MAX 0.322709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25536.3 LOAD: AVG 0.297451 MAX 0.322709 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25536.3 LOAD: AVG 0.297451 MAX 0.31356 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25536.3 LDB: =============== DONE WITH MIGRATION ================ 25536.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43936500 -452.476 -338.423 -111.9 -338.423 -163.707 227.847 -111.9 227.847 -1029 GPRESSURE: 43936500 -357.46 -369.93 -29.1688 -85.7177 -394.02 107.086 -4.12074 322.114 -791.939 PRESSAVG: 43936500 -49.4066 -16.0197 23.5727 -16.0197 4.97943 -41.0932 23.5727 -41.0932 -9.41332 GPRESSAVG: 43936500 -47.3304 -17.8774 25.0553 -14.61 4.37304 -41.5127 22.224 -38.4691 -9.29984 TIMING: 43936500 CPU: 25535.5, 0.00840037/step Wall: 25535.5, 0.00840037/step, 14.1488 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43936500 1904.7336 10369.3592 6834.9410 82.5610 -67894.8739 -734.5032 0.0000 0.0000 22029.0399 -27408.7425 311.3035 -49437.7824 -27233.5280 311.4218 -548.3934 -514.4728 310730.1424 -17.9468 -17.4191 PRESSURE: 43937000 -566.527 157.674 16.7817 157.674 -871.689 -67.6604 16.7817 -67.6604 -146.928 GPRESSURE: 43937000 -320.619 42.6094 -17.7639 -61.0302 -970.303 -114.858 9.04955 -210.46 -167.535 PRESSAVG: 43937000 -10.6689 -24.2982 55.3677 -24.2982 49.2341 -21.3341 55.3677 -21.3341 10.8484 GPRESSAVG: 43937000 -11.4246 -24.3941 52.5459 -26.4029 48.7358 -21.8059 56.7687 -21.0127 10.2125 TIMING: 43937000 CPU: 25539.6, 0.00834526/step Wall: 25539.6, 0.00834526/step, 14.0548 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43937000 1863.4643 10430.6623 6873.9854 72.5028 -68027.3931 -662.1288 0.0000 0.0000 22165.7064 -27283.2007 313.2348 -49448.9072 -27106.6411 309.4178 -528.3813 -486.1521 310505.1932 16.4712 15.8413 PRESSURE: 43937500 -201.815 -331.681 -118.328 -331.681 -311.159 -169.042 -118.328 -169.042 -115.343 GPRESSURE: 43937500 -189.505 -238.662 36.2988 -346.903 -235.348 38.9398 -132.623 -98.0357 -131.739 PRESSAVG: 43937500 -38.7448 5.98907 -53.1021 5.98907 83.1 -43.366 -53.1021 -43.366 16.5053 GPRESSAVG: 43937500 -38.4574 4.51383 -52.9345 5.04226 82.9468 -41.3829 -52.757 -43.8466 15.7401 TIMING: 43937500 CPU: 25543.8, 0.00837252/step Wall: 25543.8, 0.00837253/step, 14.0996 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43937500 1876.4450 10381.6868 6908.8163 89.0459 -67999.4187 -581.6628 0.0000 0.0000 21951.4568 -27373.6307 310.2071 -49325.0875 -27206.7223 309.5373 -209.4387 -185.5309 310184.8127 20.2868 20.0765 LDB: ============= START OF LOAD BALANCING ============== 25549.4 LDB: ============== END OF LOAD BALANCING =============== 25549.4 LDB: =============== DONE WITH MIGRATION ================ 25549.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25549.7 LDB: Largest compute 952 load 0.040400 is 13.6% of average load 0.297234 LDB: Average compute 0.010239 is 3.4% of average load 0.297234 LDB: TIME 25549.7 LOAD: AVG 0.297234 MAX 0.319285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25549.7 LOAD: AVG 0.297234 MAX 0.319285 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25549.7 LOAD: AVG 0.297234 MAX 0.313046 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25549.7 LDB: =============== DONE WITH MIGRATION ================ 25549.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43938000 890.042 292.57 -307.478 292.57 -279.767 361.67 -307.478 361.67 418.525 GPRESSURE: 43938000 735.043 555.781 -297.339 267.693 -138.079 365.225 -151.973 243.643 454.695 PRESSAVG: 43938000 -46.5578 7.57541 -15.8972 7.57541 40.7052 56.6273 -15.8972 56.6273 18.326 GPRESSAVG: 43938000 -46.2843 6.63199 -15.4767 7.32144 40.2044 57.1492 -17.381 58.491 19.3971 TIMING: 43938000 CPU: 25548, 0.0084058/step Wall: 25548, 0.0084058/step, 14.1544 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43938000 1871.9126 10272.4228 6900.5522 77.4825 -67815.9660 -625.7075 0.0000 0.0000 22042.8947 -27276.4087 311.4993 -49319.3034 -27097.9120 310.2194 342.9334 350.5529 310053.6368 4.1578 4.4391 PRESSURE: 43938500 405.998 -57.5986 -161.345 -57.5986 -221.345 231.829 -161.345 231.829 76.0387 GPRESSURE: 43938500 403.89 110.027 63.0114 -78.7501 -180.04 42.4081 -79.1139 86.1253 156.37 PRESSAVG: 43938500 47.3219 -33.2225 -3.58264 -33.2225 -9.40805 2.40674 -3.58264 2.40674 -6.0103 GPRESSAVG: 43938500 46.1257 -34.8291 -3.00092 -33.046 -9.3864 2.39239 -4.47294 1.67343 -8.09821 TIMING: 43938500 CPU: 25552.2, 0.00839628/step Wall: 25552.2, 0.00839628/step, 14.1372 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43938500 1823.7273 10499.3662 6812.7745 74.3415 -68057.1490 -513.6823 0.0000 0.0000 21797.6114 -27563.0103 308.0331 -49360.6218 -27387.6113 309.8076 86.8973 126.7403 310923.6999 10.6345 9.5470 PRESSURE: 43939000 226.575 303.27 58.9537 303.27 164.629 -345.19 58.9537 -345.19 -340.023 GPRESSURE: 43939000 292.094 255.053 161.807 300.188 74.6512 -371.059 35.7398 -350.326 -287.06 PRESSAVG: 43939000 -67.4508 -52.1801 -4.36463 -52.1801 68.2232 5.04407 -4.36463 5.04407 23.8563 GPRESSAVG: 43939000 -67.6364 -51.6178 -2.69413 -51.6594 66.7179 5.92946 -3.95792 3.84355 23.5478 TIMING: 43939000 CPU: 25556.4, 0.0083796/step Wall: 25556.4, 0.0083796/step, 14.108 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43939000 1869.3411 10380.3498 6856.5939 83.3781 -68115.6888 -343.1914 0.0000 0.0000 21822.6579 -27446.5593 308.3870 -49269.2172 -27261.5636 310.1273 17.0605 26.5618 309120.7550 8.2096 7.5431 PRESSURE: 43939500 365.26 170.613 -269.1 170.613 390.229 30.9426 -269.1 30.9426 278.119 GPRESSURE: 43939500 327.104 137.357 -90.245 206.703 265.443 -20.1646 -389.469 84.716 459.359 PRESSAVG: 43939500 12.5849 -7.34976 2.52443 -7.34976 83.3268 -33.5582 2.52443 -33.5582 10.0987 GPRESSAVG: 43939500 14.5747 -8.77492 0.994154 -7.57928 82.0434 -34.2231 4.69857 -33.222 9.74631 TIMING: 43939500 CPU: 25560.6, 0.00835352/step Wall: 25560.6, 0.00835352/step, 14.0629 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43939500 1875.4698 10450.2072 6884.1394 89.9023 -68101.1615 -494.4072 0.0000 0.0000 21846.0615 -27449.7885 308.7177 -49295.8500 -27290.0796 309.4382 344.5358 350.6353 310139.1284 35.3368 35.4548 LDB: ============= START OF LOAD BALANCING ============== 25562.8 LDB: ============== END OF LOAD BALANCING =============== 25562.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25562.8 LDB: ============= START OF LOAD BALANCING ============== 25563.1 LDB: Largest compute 952 load 0.042670 is 14.4% of average load 0.296925 LDB: Average compute 0.010216 is 3.4% of average load 0.296925 LDB: TIME 25563.2 LOAD: AVG 0.296925 MAX 0.317369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25563.2 LOAD: AVG 0.296925 MAX 0.317369 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25563.2 LOAD: AVG 0.296925 MAX 0.313061 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25563.2 LDB: =============== DONE WITH MIGRATION ================ 25563.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43940000 WRITING COORDINATES TO RESTART FILE AT STEP 43940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43940000 50.8709 -186.961 -167.327 -186.961 437.073 -58.3954 -167.327 -58.3954 -228.21 GPRESSURE: 43940000 81.4253 -14.4918 -139.727 -102.269 481.036 -6.44726 -172.458 -104.002 -220.235 PRESSAVG: 43940000 -20.1679 32.773 -21.55 32.773 36.2011 18.6888 -21.55 18.6888 7.47259 GPRESSAVG: 43940000 -19.3147 32.0441 -21.8543 35.4402 35.6933 18.3126 -21.716 17.6836 8.01863 TIMING: 43940000 CPU: 25564.8, 0.00835374/step Wall: 25564.8, 0.00835374/step, 14.0621 hours remaining, 3845.269531 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: 43940000 1837.4201 10200.7703 6884.7001 76.4414 -67923.1480 -611.9478 0.0000 0.0000 22148.1593 -27387.6046 312.9868 -49535.7639 -27203.6510 309.9976 86.5778 114.0754 311929.6230 7.8353 8.1324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43940000 PRESSURE: 43940500 -9.75714 12.0641 543.21 12.0641 864.336 17.0865 543.21 17.0865 453.217 GPRESSURE: 43940500 21.1115 74.2106 454.407 -199.278 777.665 167.973 431.707 -145.514 463.282 PRESSAVG: 43940500 -33.3697 28.9536 -51.4178 28.9536 0.315451 -5.17585 -51.4178 -5.17585 -42.1686 GPRESSAVG: 43940500 -33.7282 32.8948 -53.9632 26.5936 0.674163 -5.79826 -51.7602 -4.28413 -43.7002 TIMING: 43940500 CPU: 25569, 0.00842235/step Wall: 25569, 0.00842234/step, 14.1764 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43940500 1894.0498 10495.4971 6873.8609 79.0356 -67831.0217 -607.8515 0.0000 0.0000 22024.8811 -27071.5487 311.2447 -49096.4299 -26891.5144 310.3218 435.9319 420.6862 310707.5491 -25.0743 -25.5848 PRESSURE: 43941000 17.3438 -16.3905 119.601 -16.3905 -881.788 -572.035 119.601 -572.035 -63.2487 GPRESSURE: 43941000 -53.9315 50.5658 154.575 163.276 -779.078 -459.839 221.385 -221.537 1.84089 PRESSAVG: 43941000 -2.79028 56.3333 -9.53741 56.3333 -36.3356 -1.34015 -9.53741 -1.34015 19.6384 GPRESSAVG: 43941000 -0.172749 57.4145 -6.78869 56.9805 -38.9847 0.0544534 -8.68963 0.350999 20.1211 TIMING: 43941000 CPU: 25573.2, 0.00841155/step Wall: 25573.2, 0.00841155/step, 14.1571 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43941000 1892.0021 10455.2400 6850.9523 88.7421 -67844.8330 -770.9084 0.0000 0.0000 21869.1313 -27459.6735 309.0437 -49328.8048 -27293.8853 310.9174 -309.2311 -277.0561 310752.1784 -6.4958 -6.3454 LDB: ============= START OF LOAD BALANCING ============== 25576.3 LDB: ============== END OF LOAD BALANCING =============== 25576.3 LDB: =============== DONE WITH MIGRATION ================ 25576.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25576.6 LDB: Largest compute 952 load 0.042209 is 14.2% of average load 0.296967 LDB: Average compute 0.010255 is 3.5% of average load 0.296967 LDB: TIME 25576.6 LOAD: AVG 0.296967 MAX 0.319177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25576.6 LOAD: AVG 0.296967 MAX 0.319177 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25576.6 LOAD: AVG 0.296967 MAX 0.313046 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25576.6 LDB: =============== DONE WITH MIGRATION ================ 25576.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43941500 -64.1182 127.521 -288.204 127.521 -326.209 -198.257 -288.204 -198.257 182.06 GPRESSURE: 43941500 -30.0066 226.029 -320.115 15.4431 -221.707 -243.089 -168.73 78.5563 112.742 PRESSAVG: 43941500 -26.5262 -7.7862 1.16214 -7.7862 31.4466 63.4573 1.16214 63.4573 3.53546 GPRESSAVG: 43941500 -28.7203 -7.09047 0.121841 -7.5205 32.3557 63.2059 0.255536 62.1923 4.4563 TIMING: 43941500 CPU: 25577.4, 0.0084128/step Wall: 25577.4, 0.0084128/step, 14.158 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43941500 1853.7126 10235.3769 6887.9144 92.5729 -67985.2942 -600.1239 0.0000 0.0000 21799.1980 -27716.6433 308.0555 -49515.8413 -27548.4415 308.8869 -69.4225 -46.3238 309832.2481 2.8186 2.6972 PRESSURE: 43942000 70.5296 88.0852 -115.077 88.0852 212.902 60.9427 -115.077 60.9427 -436.599 GPRESSURE: 43942000 78.7203 93.6031 -8.68651 27.4722 253.966 -95.5266 13.4415 4.14098 -429.984 PRESSAVG: 43942000 -20.8913 -15.354 -20.5034 -15.354 3.04091 -11.9019 -20.5034 -11.9019 -6.27249 GPRESSAVG: 43942000 -19.9945 -15.6145 -19.5064 -14.2709 4.88168 -13.6131 -19.0956 -13.0139 -7.85848 TIMING: 43942000 CPU: 25581.6, 0.00843444/step Wall: 25581.6, 0.00843444/step, 14.1933 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43942000 1865.3030 10360.1784 6865.4583 76.7868 -68230.0286 -471.7882 0.0000 0.0000 21966.4748 -27567.6155 310.4193 -49534.0903 -27381.6975 308.2560 -51.0556 -32.4324 308993.6946 -8.0410 -7.6571 PRESSURE: 43942500 59.6494 74.7487 90.1929 74.7487 736.696 -10.253 90.1929 -10.253 -337.187 GPRESSURE: 43942500 148.196 7.65127 126.86 55.3932 494.438 -60.4686 67.2883 -89.2358 -182.158 PRESSAVG: 43942500 8.36401 55.5894 -29.1511 55.5894 52.5441 -20.7955 -29.1511 -20.7955 -35.9079 GPRESSAVG: 43942500 6.3781 56.5704 -30.0696 57.1817 53.2226 -21.1086 -29.083 -20.0986 -35.762 TIMING: 43942500 CPU: 25585.8, 0.00834785/step Wall: 25585.8, 0.00834785/step, 14.0464 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43942500 1801.3051 10304.9336 6895.6049 73.3044 -68033.4466 -569.9182 0.0000 0.0000 22174.6225 -27353.5945 313.3608 -49528.2169 -27177.6861 309.3034 153.0526 153.4918 309569.6388 8.3334 7.9462 LDB: ============= START OF LOAD BALANCING ============== 25589.7 LDB: ============== END OF LOAD BALANCING =============== 25589.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25589.7 LDB: ============= START OF LOAD BALANCING ============== 25590 LDB: Largest compute 3247 load 0.039129 is 13.2% of average load 0.296988 LDB: Average compute 0.010237 is 3.4% of average load 0.296988 LDB: TIME 25590 LOAD: AVG 0.296988 MAX 0.321179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25590 LOAD: AVG 0.296988 MAX 0.321179 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25590 LOAD: AVG 0.296988 MAX 0.313187 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25590 LDB: =============== DONE WITH MIGRATION ================ 25590 Info: useSync: 1 useProxySync: 0 PRESSURE: 43943000 247.573 -234.104 -277.424 -234.104 -173.975 18.6625 -277.424 18.6625 -340.134 GPRESSURE: 43943000 45.1829 -202.675 -371.554 -281.775 -79.1573 -65.8477 -41.9425 -94.1919 -169.563 PRESSAVG: 43943000 -7.9307 -3.22996 34.3028 -3.22996 16.0914 93.7324 34.3028 93.7324 -6.75831 GPRESSAVG: 43943000 -8.14722 -3.93909 35.5864 -5.38764 17.3499 93.9679 32.168 93.4282 -6.11156 TIMING: 43943000 CPU: 25590, 0.00838081/step Wall: 25590, 0.00838081/step, 14.1007 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43943000 1864.9171 10319.3841 6897.7399 86.0654 -67974.7616 -483.5053 0.0000 0.0000 22040.3952 -27249.7652 311.4640 -49290.1604 -27064.4857 310.6968 -88.8452 -67.8459 309932.7644 0.4675 1.0304 PRESSURE: 43943500 89.212 106.032 -60.608 106.032 -281.224 -38.197 -60.608 -38.197 -332.916 GPRESSURE: 43943500 -51.7569 227.494 -95.7718 116.14 -222.136 -160.494 20.8111 1.27774 -205.613 PRESSAVG: 43943500 -112.336 26.8968 31.6368 26.8968 64.8521 21.5739 31.6368 21.5739 -0.479103 GPRESSAVG: 43943500 -112.813 28.9127 30.9761 25.7253 63.0413 22.4912 31.2076 21.5735 -1.29429 TIMING: 43943500 CPU: 25594.1, 0.00837254/step Wall: 25594.1, 0.00837254/step, 14.0856 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43943500 1890.3982 10336.5424 6879.0222 73.4883 -67646.1420 -632.8784 0.0000 0.0000 21921.4612 -27178.1081 309.7832 -49099.5693 -27004.3837 310.9221 -174.9760 -159.8352 311538.2344 -15.9876 -17.0220 PRESSURE: 43944000 -377.587 257.018 -15.0751 257.018 -282.728 -62.7532 -15.0751 -62.7532 17.1522 GPRESSURE: 43944000 -461.458 238.671 -65.0123 349.933 -207.935 -106.192 29.0675 -98.4131 67.0264 PRESSAVG: 43944000 -19.5893 35.1767 -32.9214 35.1767 34.981 -16.7561 -32.9214 -16.7561 8.24722 GPRESSAVG: 43944000 -19.5993 34.5054 -33.2962 35.6537 35.8871 -20.2339 -30.2427 -15.0024 6.40348 TIMING: 43944000 CPU: 25598.3, 0.0083504/step Wall: 25598.3, 0.0083504/step, 14.0472 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43944000 1970.7108 10543.1605 6896.2697 73.2163 -67647.1520 -719.6429 0.0000 0.0000 21946.3871 -26937.0506 310.1355 -48883.4377 -26773.4525 311.2046 -214.3875 -200.7888 311944.4073 7.8796 7.5637 LDB: ============= START OF LOAD BALANCING ============== 25603.1 LDB: ============== END OF LOAD BALANCING =============== 25603.1 LDB: =============== DONE WITH MIGRATION ================ 25603.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25603.4 LDB: Largest compute 754 load 0.041191 is 13.9% of average load 0.296441 LDB: Average compute 0.010194 is 3.4% of average load 0.296441 LDB: TIME 25603.4 LOAD: AVG 0.296441 MAX 0.320398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25603.4 LOAD: AVG 0.296441 MAX 0.320398 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25603.4 LOAD: AVG 0.296441 MAX 0.312382 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25603.4 LDB: =============== DONE WITH MIGRATION ================ 25603.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43944500 186.597 -146.409 -127.248 -146.409 -20.743 -5.45546 -127.248 -5.45546 346.71 GPRESSURE: 43944500 224.788 -75.2311 81.3638 -11.0297 40.4634 -53.4565 -36.3551 37.5181 283.203 PRESSAVG: 43944500 -32.6834 88.8131 -71.3655 88.8131 67.8041 1.71015 -71.3655 1.71015 7.90408 GPRESSAVG: 43944500 -30.8001 86.8997 -69.1492 87.6122 67.4083 3.03924 -70.0826 -0.289461 8.80752 TIMING: 43944500 CPU: 25602.5, 0.00834727/step Wall: 25602.5, 0.00834727/step, 14.0408 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43944500 1838.4911 10361.3322 6913.1117 90.6344 -67709.5118 -623.0856 0.0000 0.0000 21932.8043 -27196.2237 309.9435 -49129.0280 -27021.3961 310.3021 170.8544 182.8182 311265.3525 14.3416 15.1386 WRITING COORDINATES TO DCD FILE AT STEP 43945000 WRITING COORDINATES TO RESTART FILE AT STEP 43945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43945000 124.541 30.2666 -410.84 30.2666 170.013 -10.2406 -410.84 -10.2406 1.09168 GPRESSURE: 43945000 152.846 -103.397 -342.84 -10.1622 211.039 43.5717 -423.26 24.0262 0.769425 PRESSAVG: 43945000 -72.0825 59.7623 -10.3164 59.7623 51.1002 -1.36185 -10.3164 -1.36185 10.8418 GPRESSAVG: 43945000 -72.482 59.206 -8.10156 60.3648 49.1348 -0.619446 -12.5206 -0.421041 11.1059 TIMING: 43945000 CPU: 25606.8, 0.00857829/step Wall: 25606.8, 0.00857829/step, 14.4282 hours remaining, 3845.269531 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: 43945000 1857.7429 10291.7592 6878.1610 89.8192 -67992.6848 -527.4393 0.0000 0.0000 21913.6080 -27489.0336 309.6723 -49402.6417 -27315.7765 310.2831 98.5486 121.5515 310657.1308 -3.3802 -4.0804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43945000 PRESSURE: 43945500 477.448 413.463 -126.94 413.463 444.469 10.5964 -126.94 10.5964 133.976 GPRESSURE: 43945500 608.146 411.679 -138.603 296.939 252.863 160.403 -284.46 -286.176 225.026 PRESSAVG: 43945500 -38.7556 -8.77657 3.25514 -8.77657 43.255 93.1792 3.25514 93.1792 10.9142 GPRESSAVG: 43945500 -37.2394 -7.50578 2.99099 -6.20608 41.3274 91.6491 0.961097 93.3239 8.67838 TIMING: 43945500 CPU: 25611, 0.0083564/step Wall: 25611, 0.0083564/step, 14.0538 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43945500 1780.8015 10381.9919 6891.4606 93.0696 -67690.6815 -742.1915 0.0000 0.0000 21904.6087 -27380.9407 309.5451 -49285.5494 -27205.7339 308.5794 351.9642 362.0118 310143.6837 5.1379 4.2554 LDB: ============= START OF LOAD BALANCING ============== 25616.5 LDB: ============== END OF LOAD BALANCING =============== 25616.5 LDB: =============== DONE WITH MIGRATION ================ 25616.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25616.9 LDB: Largest compute 952 load 0.039440 is 13.3% of average load 0.295983 LDB: Average compute 0.010216 is 3.5% of average load 0.295983 LDB: TIME 25616.9 LOAD: AVG 0.295983 MAX 0.318217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25616.9 LOAD: AVG 0.295983 MAX 0.318217 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25616.9 LOAD: AVG 0.295983 MAX 0.310866 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25616.9 LDB: =============== DONE WITH MIGRATION ================ 25616.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43946000 -43.8301 -546.139 -31.4521 -546.139 -167.924 127.45 -31.4521 127.45 -55.1496 GPRESSURE: 43946000 -101.415 -409.017 -38.6004 -518.389 -179 -15.6936 144.109 86.4935 -22.8121 PRESSAVG: 43946000 -46.6968 2.93178 30.8671 2.93178 105.958 111.067 30.8671 111.067 -11.1161 GPRESSAVG: 43946000 -49.7749 1.85684 29.523 2.4732 106.882 111.278 34.1801 110.551 -10.5868 TIMING: 43946000 CPU: 25615.1, 0.00837106/step Wall: 25615.1, 0.00837106/step, 14.0773 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43946000 1839.8427 10307.3827 6837.0714 82.4565 -67860.1924 -594.9835 0.0000 0.0000 21865.5479 -27522.8748 308.9931 -49388.4227 -27347.3298 309.6931 -88.9681 -101.0755 311502.1533 16.0485 15.5067 PRESSURE: 43946500 33.3694 -354.241 -96.0731 -354.241 266.204 64.4415 -96.0731 64.4415 60.671 GPRESSURE: 43946500 187.426 -416.14 -48.7039 -406.385 151.969 191.596 89.5411 64.2892 47.8053 PRESSAVG: 43946500 -20.5635 -45.2055 -9.64247 -45.2055 15.8916 33.133 -9.64247 33.133 5.15099 GPRESSAVG: 43946500 -19.4188 -40.9811 -11.5795 -46.1906 15.4015 33.246 -11.542 35.5984 6.6306 TIMING: 43946500 CPU: 25619.3, 0.00829241/step Wall: 25619.3, 0.00829241/step, 13.9439 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43946500 1886.1329 10322.4298 6971.7930 79.5209 -67776.1675 -585.1838 0.0000 0.0000 21926.3643 -27175.1103 309.8525 -49101.4747 -27005.3623 308.6841 120.0814 129.0668 311121.9651 0.1597 0.8711 PRESSURE: 43947000 231.928 -77.5034 152.755 -77.5034 63.7844 -98.1234 152.755 -98.1234 -344.077 GPRESSURE: 43947000 219.304 -121.409 52.8571 25.2119 1.68102 65.1741 37.2348 -143.652 -255.623 PRESSAVG: 43947000 -78.3605 -67.6694 -29.3546 -67.6694 95.5256 54.9236 -29.3546 54.9236 2.49069 GPRESSAVG: 43947000 -77.5469 -67.6624 -29.806 -67.5949 95.4465 55.863 -29.5527 51.5842 2.60514 TIMING: 43947000 CPU: 25623.5, 0.00839282/step Wall: 25623.5, 0.00839282/step, 14.1116 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43947000 1913.7262 10431.8213 6846.5348 84.6795 -67866.8192 -615.6412 0.0000 0.0000 22213.0500 -26992.6486 313.9038 -49205.6986 -26825.9314 310.5952 -16.1213 -11.5457 309939.6959 6.5519 6.8349 PRESSURE: 43947500 279.978 129.789 -129.817 129.789 -176.113 -133.427 -129.817 -133.427 -13.2538 GPRESSURE: 43947500 170.044 78.4483 -193.67 -22.2045 81.8237 -187.394 -139.194 -266.429 -135.052 PRESSAVG: 43947500 -56.1114 -18.4984 10.3811 -18.4984 61.4648 -0.393911 10.3811 -0.393911 2.87842 GPRESSAVG: 43947500 -58.1997 -18.1472 8.71388 -19.4141 60.4283 0.417386 9.55453 1.42636 2.65865 TIMING: 43947500 CPU: 25627.7, 0.00836921/step Wall: 25627.7, 0.00836921/step, 14.0707 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43947500 1862.5773 10343.7844 6964.8043 98.5476 -67615.2320 -726.0883 0.0000 0.0000 22006.1457 -27065.4611 310.9800 -49071.6068 -26893.8559 311.2744 30.2038 38.9383 311408.1934 2.7439 1.6291 LDB: ============= START OF LOAD BALANCING ============== 25629.9 LDB: ============== END OF LOAD BALANCING =============== 25629.9 LDB: =============== DONE WITH MIGRATION ================ 25629.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25630.2 LDB: Largest compute 754 load 0.037057 is 12.5% of average load 0.295501 LDB: Average compute 0.010160 is 3.4% of average load 0.295501 LDB: TIME 25630.2 LOAD: AVG 0.295501 MAX 0.319025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25630.2 LOAD: AVG 0.295501 MAX 0.319025 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25630.2 LOAD: AVG 0.295501 MAX 0.310474 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25630.3 LDB: =============== DONE WITH MIGRATION ================ 25630.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43948000 388.312 103.361 146.14 103.361 -358.047 436.603 146.14 436.603 -497.64 GPRESSURE: 43948000 513.868 6.97996 114.075 -61.8892 -383.374 252.273 57.8551 510.048 -505.287 PRESSAVG: 43948000 -11.1602 18.701 -3.05152 18.701 14.8531 13.6305 -3.05152 13.6305 -22.4731 GPRESSAVG: 43948000 -10.9088 15.4049 -1.82709 20.1798 14.2645 13.968 -4.13446 11.9735 -21.9065 TIMING: 43948000 CPU: 25631.9, 0.00840239/step Wall: 25631.9, 0.00840239/step, 14.1254 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43948000 1869.3545 10513.6199 6907.3775 80.7600 -67642.0221 -778.9834 0.0000 0.0000 21897.7409 -27152.1527 309.4480 -49049.8936 -26984.1238 311.8188 -155.7917 -124.9312 310609.9889 -6.2600 -6.1836 PRESSURE: 43948500 -310.26 559.015 -159.327 559.015 -411.42 406.632 -159.327 406.632 182.339 GPRESSURE: 43948500 -287.266 428.446 -203.581 599.123 -325.209 538.863 -134.952 211.674 60.5949 PRESSAVG: 43948500 -11.2472 31.2287 100.277 31.2287 41.8564 45.4663 100.277 45.4663 27.8159 GPRESSAVG: 43948500 -10.5217 29.1209 99.3531 28.7665 43.6491 46.4798 98.9163 44.3179 25.7888 TIMING: 43948500 CPU: 25636.1, 0.0084232/step Wall: 25636.1, 0.0084232/step, 14.1592 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43948500 1865.2221 10390.0521 6894.7997 73.7403 -67692.4871 -680.8589 0.0000 0.0000 22087.1473 -27062.3846 312.1246 -49149.5319 -26887.3017 309.9297 -179.7803 -183.9601 311285.0144 19.4750 19.6387 PRESSURE: 43949000 568.278 -196.779 -195.353 -196.779 1025.8 106.513 -195.353 106.513 494.045 GPRESSURE: 43949000 441.246 -225.946 -8.60786 -46.8627 1127.42 128.153 -198.892 11.0318 573.014 PRESSAVG: 43949000 -116.176 66.1094 -40.5959 66.1094 50.4969 36.8118 -40.5959 36.8118 -6.13369 GPRESSAVG: 43949000 -114.782 67.0233 -38.912 67.4393 49.2664 36.4977 -39.1136 38.4717 -4.52333 TIMING: 43949000 CPU: 25640.3, 0.00838008/step Wall: 25640.3, 0.00838008/step, 14.0855 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43949000 1852.5427 10348.2758 6775.7387 88.9609 -67728.6118 -543.8290 0.0000 0.0000 22032.5061 -27174.4166 311.3525 -49206.9226 -26997.5875 310.4937 696.0396 713.8920 311005.6556 -23.9377 -23.3462 LDB: ============= START OF LOAD BALANCING ============== 25643.3 LDB: ============== END OF LOAD BALANCING =============== 25643.3 LDB: =============== DONE WITH MIGRATION ================ 25643.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25643.7 LDB: Largest compute 952 load 0.040742 is 13.7% of average load 0.296663 LDB: Average compute 0.010232 is 3.4% of average load 0.296663 LDB: TIME 25643.7 LOAD: AVG 0.296663 MAX 0.322596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25643.7 LOAD: AVG 0.296663 MAX 0.322596 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25643.7 LOAD: AVG 0.296663 MAX 0.312865 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25643.7 LDB: =============== DONE WITH MIGRATION ================ 25643.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43949500 215.105 248.933 -135.041 248.933 168.88 139.987 -135.041 139.987 -111.57 GPRESSURE: 43949500 315.163 140.636 -78.4721 153.037 82.549 134.563 -91.042 18.4418 -103.824 PRESSAVG: 43949500 -60.7094 32.2567 -64.7394 32.2567 94.8759 35.5482 -64.7394 35.5482 23.5482 GPRESSAVG: 43949500 -61.145 33.8385 -63.3399 32.955 94.6928 37.1438 -62.3501 35.191 23.1001 TIMING: 43949500 CPU: 25644.5, 0.0084221/step Wall: 25644.5, 0.00842211/step, 14.155 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43949500 1875.9178 10472.9040 6880.8618 93.5317 -67962.0596 -511.1172 0.0000 0.0000 21889.4316 -27260.5299 309.3306 -49149.9616 -27093.9658 310.3758 90.8053 97.9624 310149.5044 19.2382 18.8826 WRITING COORDINATES TO DCD FILE AT STEP 43950000 WRITING COORDINATES TO RESTART FILE AT STEP 43950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43950000 446.559 -170.539 -55.5798 -170.539 -192.996 -182.672 -55.5798 -182.672 -292.988 GPRESSURE: 43950000 537.066 -97.0105 24.1272 -309.788 -198.294 -195.323 -10.181 -235.862 -338.498 PRESSAVG: 43950000 15.0638 39.9064 -6.16846 39.9064 49.5638 8.99823 -6.16846 8.99823 -20.5993 GPRESSAVG: 43950000 16.8111 40.6768 -6.78347 37.3646 48.6362 9.48616 -6.64591 8.35967 -21.2558 TIMING: 43950000 CPU: 25648.7, 0.0084361/step Wall: 25648.7, 0.0084361/step, 14.1773 hours remaining, 3845.269531 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: 43950000 1814.8761 10319.4941 6912.8462 82.3612 -67473.8577 -808.2307 0.0000 0.0000 21962.3274 -27190.1833 310.3607 -49152.5108 -27002.6988 310.5428 -13.1415 0.0914 310434.7357 14.6761 14.7305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43950000 PRESSURE: 43950500 -687.019 -67.8133 43.1818 -67.8133 211.455 97.1963 43.1818 97.1963 -325.259 GPRESSURE: 43950500 -661.514 282.685 40.7069 -156.914 74.7492 92.2704 -14.1302 25.5128 -161.5 PRESSAVG: 43950500 8.12479 38.1507 6.9998 38.1507 27.7618 -23.8803 6.9998 -23.8803 -8.47018 GPRESSAVG: 43950500 5.39938 37.2027 5.89204 37.0224 26.6895 -22.9257 8.77772 -24.3507 -8.66952 TIMING: 43950500 CPU: 25652.9, 0.00842379/step Wall: 25652.9, 0.00842379/step, 14.1555 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43950500 1836.4368 10153.8282 6880.7180 83.4624 -67642.0697 -763.6592 0.0000 0.0000 21936.4291 -27514.8546 309.9948 -49451.2837 -27345.1701 309.7117 -266.9411 -249.4217 310657.4685 9.1388 7.8065 LDB: ============= START OF LOAD BALANCING ============== 25656.8 LDB: ============== END OF LOAD BALANCING =============== 25656.8 LDB: =============== DONE WITH MIGRATION ================ 25656.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25657.2 LDB: Largest compute 952 load 0.039623 is 13.4% of average load 0.296254 LDB: Average compute 0.010213 is 3.4% of average load 0.296254 LDB: TIME 25657.2 LOAD: AVG 0.296254 MAX 0.324989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25657.2 LOAD: AVG 0.296254 MAX 0.324989 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25657.2 LOAD: AVG 0.296254 MAX 0.311938 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25657.2 LDB: =============== DONE WITH MIGRATION ================ 25657.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43951000 13.98 -12.8428 414.547 -12.8428 -759.64 107.175 414.547 107.175 94.1714 GPRESSURE: 43951000 -142.915 -62.4803 290.619 17.1998 -415.721 150.784 341.364 175.256 -99.2064 PRESSAVG: 43951000 -22.9895 38.3629 13.4435 38.3629 68.1791 46.0569 13.4435 46.0569 12.3837 GPRESSAVG: 43951000 -22.4103 37.5119 13.0547 37.8985 66.9656 47.0914 13.9981 46.3873 11.3982 TIMING: 43951000 CPU: 25657.1, 0.0084055/step Wall: 25657.1, 0.0084055/step, 14.1236 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43951000 1844.1694 10219.0027 6828.0336 83.2776 -67498.7850 -730.5837 0.0000 0.0000 21998.3177 -27256.5676 310.8693 -49254.8854 -27079.1346 309.5375 -217.1628 -219.2811 312109.0785 19.1911 18.6512 PRESSURE: 43951500 -525.671 26.0847 84.9691 26.0847 -458.827 294.367 84.9691 294.367 -28.3746 GPRESSURE: 43951500 -396.455 11.5662 170.987 -82.6228 -455.355 260.163 57.9105 160.573 -140.99 PRESSAVG: 43951500 -9.54398 44.4265 71.157 44.4265 31.7655 -31.2923 71.157 -31.2923 -10.5004 GPRESSAVG: 43951500 -9.53363 45.048 70.0169 43.7468 31.6332 -32.5017 70.9488 -30.9565 -11.1351 TIMING: 43951500 CPU: 25661.3, 0.00839897/step Wall: 25661.3, 0.00839897/step, 14.1114 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43951500 1877.0020 10454.5645 6849.9574 74.5239 -67480.5121 -827.9337 0.0000 0.0000 21961.5692 -27090.8288 310.3500 -49052.3980 -26917.9663 310.0149 -337.6244 -330.9335 311254.1497 3.9070 3.6548 PRESSURE: 43952000 644.605 8.51335 232.81 8.51335 136.029 -161.844 232.81 -161.844 -67.3844 GPRESSURE: 43952000 563.253 -184.77 161.649 80.172 22.5048 -98.0791 414.569 -168.002 91.7229 PRESSAVG: 43952000 55.8013 55.5504 36.3021 55.5504 -8.09138 -37.8574 36.3021 -37.8574 -33.4569 GPRESSAVG: 43952000 54.8911 53.9393 37.8374 54.3201 -6.35007 -38.3684 37.0392 -37.2544 -33.8406 TIMING: 43952000 CPU: 25665.5, 0.00843877/step Wall: 25665.5, 0.00843877/step, 14.1771 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43952000 1890.3541 10160.2408 6838.6212 74.6957 -67816.3524 -629.5967 0.0000 0.0000 22113.6184 -27368.4189 312.4987 -49482.0373 -27184.4460 310.3119 237.7497 225.8270 312109.9048 4.7510 4.9001 LDB: ============= START OF LOAD BALANCING ============== 25670.3 LDB: ============== END OF LOAD BALANCING =============== 25670.3 LDB: =============== DONE WITH MIGRATION ================ 25670.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25670.6 LDB: Largest compute 952 load 0.038262 is 13.0% of average load 0.295064 LDB: Average compute 0.010176 is 3.4% of average load 0.295064 LDB: TIME 25670.6 LOAD: AVG 0.295064 MAX 0.323417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25670.6 LOAD: AVG 0.295064 MAX 0.323417 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25670.6 LOAD: AVG 0.295064 MAX 0.31059 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25670.6 LDB: =============== DONE WITH MIGRATION ================ 25670.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43952500 186.33 -146.071 -182.465 -146.071 703.347 -314.821 -182.465 -314.821 113.961 GPRESSURE: 43952500 239.283 -183.987 -180.819 -95.8355 736.711 -212.741 -278.466 -172.867 94.5177 PRESSAVG: 43952500 -37.2652 23.5966 -28.0759 23.5966 12.7016 -65.3264 -28.0759 -65.3264 -32.4342 GPRESSAVG: 43952500 -36.5196 22.3845 -28.6117 25.8407 13.6453 -63.8796 -30.1709 -63.3244 -30.6206 TIMING: 43952500 CPU: 25669.7, 0.00837797/step Wall: 25669.7, 0.00837797/step, 14.0738 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43952500 1840.5716 10311.2747 6861.1676 78.8261 -67921.4080 -514.6537 0.0000 0.0000 22032.7672 -27311.4545 311.3562 -49344.2217 -27138.9104 310.1530 334.5461 356.8372 310682.4269 -18.9993 -17.8317 PRESSURE: 43953000 554.163 350.036 320.175 350.036 388.887 146.041 320.175 146.041 -148.114 GPRESSURE: 43953000 481.193 383.305 113.239 242.483 484.386 284.714 170.437 342.266 -109.163 PRESSAVG: 43953000 -5.08118 12.2875 3.84442 12.2875 4.04722 -49.1288 3.84442 -49.1288 -10.387 GPRESSAVG: 43953000 -4.7845 15.2588 4.50139 8.89702 4.43899 -50.2558 5.75151 -46.339 -7.60349 TIMING: 43953000 CPU: 25673.9, 0.00840152/step Wall: 25673.9, 0.00840153/step, 14.1122 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43953000 1847.4780 10278.4778 6872.6135 80.9718 -67941.3272 -364.8460 0.0000 0.0000 21835.9711 -27390.6610 308.5751 -49226.6321 -27225.3678 310.1168 264.9786 285.4720 311850.3838 -3.8070 -2.6497 PRESSURE: 43953500 197.223 57.0261 0.373445 57.0261 -410.008 -265.652 0.373445 -265.652 68.5052 GPRESSURE: 43953500 210.797 37.9695 20.3654 -55.483 -334.648 -237.163 -223.523 -324.613 1.50657 PRESSAVG: 43953500 43.9078 45.7129 5.90057 45.7129 -29.7031 -56.1078 5.90057 -56.1078 0.864954 GPRESSAVG: 43953500 43.2334 45.9868 7.54568 43.891 -29.0604 -56.1285 5.85651 -55.8241 0.966758 TIMING: 43953500 CPU: 25678.1, 0.00835003/step Wall: 25678.1, 0.00835003/step, 14.0246 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43953500 1852.5305 10173.3974 6922.4355 79.6411 -67931.3108 -569.7046 0.0000 0.0000 22170.6196 -27302.3911 313.3042 -49473.0107 -27128.6112 309.4076 -48.0934 -40.7816 312030.9106 5.0232 5.0466 LDB: ============= START OF LOAD BALANCING ============== 25683.7 LDB: ============== END OF LOAD BALANCING =============== 25683.7 LDB: =============== DONE WITH MIGRATION ================ 25683.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25684 LDB: Largest compute 952 load 0.039321 is 13.3% of average load 0.296412 LDB: Average compute 0.010226 is 3.4% of average load 0.296412 LDB: TIME 25684.1 LOAD: AVG 0.296412 MAX 0.322823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25684.1 LOAD: AVG 0.296412 MAX 0.322823 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25684.1 LOAD: AVG 0.296412 MAX 0.312556 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25684.1 LDB: =============== DONE WITH MIGRATION ================ 25684.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43954000 454.051 -193.106 284.399 -193.106 16.1609 241.118 284.399 241.118 102.089 GPRESSURE: 43954000 337.421 -98.615 463.469 -286.952 58.4015 190.959 148.676 100.71 221.879 PRESSAVG: 43954000 -10.5029 -2.39214 0.636683 -2.39214 44.9116 8.61695 0.636683 8.61695 -5.28306 GPRESSAVG: 43954000 -11.7098 -1.82215 1.39688 -2.01094 44.3296 8.03724 -0.462924 7.68446 -5.32821 TIMING: 43954000 CPU: 25682.3, 0.00845034/step Wall: 25682.3, 0.00845034/step, 14.1919 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43954000 1904.7941 10253.7947 6875.8990 95.7281 -67861.4688 -568.2978 0.0000 0.0000 21939.2233 -27360.3273 310.0342 -49299.5507 -27186.8412 310.4981 190.7668 205.9006 310717.4734 9.7085 9.0972 PRESSURE: 43954500 -1012.01 210.313 -95.5765 210.313 -602.516 -550.516 -95.5765 -550.516 -274.671 GPRESSURE: 43954500 -862.414 291.621 -116.254 277.588 -695.769 -589.919 -148.789 -405.778 -216.391 PRESSAVG: 43954500 69.6284 25.9862 -2.3883 25.9862 -39.0523 -33.0423 -2.3883 -33.0423 12.5933 GPRESSAVG: 43954500 68.3503 26.075 -2.27565 27.9007 -38.483 -34.0861 -0.706505 -33.5006 12.1724 TIMING: 43954500 CPU: 25686.5, 0.00833755/step Wall: 25686.5, 0.00833755/step, 14.0013 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43954500 1899.9718 10342.5521 6872.0870 72.4876 -67683.6294 -804.2023 0.0000 0.0000 21826.4124 -27474.3208 308.4401 -49300.7332 -27310.0016 308.8075 -629.7327 -591.5246 310719.1092 14.3898 14.0133 WRITING COORDINATES TO DCD FILE AT STEP 43955000 WRITING COORDINATES TO RESTART FILE AT STEP 43955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43955000 92.1586 -44.3322 -428.894 -44.3322 -243.116 -50.737 -428.894 -50.737 217.289 GPRESSURE: 43955000 171.006 33.4188 -289.893 64.6008 -230.267 -31.2671 -300.211 -60.0195 145.635 PRESSAVG: 43955000 -70.6762 -32.8027 17.1464 -32.8027 5.04581 58.1933 17.1464 58.1933 12.7071 GPRESSAVG: 43955000 -71.8553 -32.5019 16.9184 -34.2517 7.22714 58.3686 18.4696 58.999 12.8528 TIMING: 43955000 CPU: 25690.7, 0.00839492/step Wall: 25690.7, 0.00839492/step, 14.0965 hours remaining, 3845.269531 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: 43955000 1899.0133 10194.7084 6896.0727 83.7682 -67766.9682 -700.4805 0.0000 0.0000 21906.0283 -27487.8579 309.5651 -49393.8862 -27318.4359 309.1239 22.1105 28.7918 310025.6836 -17.6411 -17.2585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43955000 PRESSURE: 43955500 -2.01656 171.843 169.958 171.843 479.393 466.686 169.958 466.686 457.619 GPRESSURE: 43955500 26.9513 62.3841 136.856 -32.1781 546.429 288.51 87.3611 469.488 522.789 PRESSAVG: 43955500 56.5534 30.0739 -61.4612 30.0739 -11.3355 0.876966 -61.4612 0.876966 7.463 GPRESSAVG: 43955500 55.3115 30.5687 -62.6737 30.9403 -10.5704 1.72074 -62.2132 2.24192 7.29494 TIMING: 43955500 CPU: 25694.9, 0.00834833/step Wall: 25694.9, 0.00834833/step, 14.0171 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43955500 1869.5310 10334.1987 6892.4909 87.4148 -67816.0799 -525.2283 0.0000 0.0000 21956.0068 -27201.6660 310.2714 -49157.6728 -27031.7049 309.9179 311.6652 365.3898 311017.3898 17.5603 17.3454 LDB: ============= START OF LOAD BALANCING ============== 25697.1 LDB: ============== END OF LOAD BALANCING =============== 25697.1 LDB: =============== DONE WITH MIGRATION ================ 25697.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25697.4 LDB: Largest compute 952 load 0.042230 is 14.3% of average load 0.295907 LDB: Average compute 0.010193 is 3.4% of average load 0.295907 LDB: TIME 25697.4 LOAD: AVG 0.295907 MAX 0.317163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25697.4 LOAD: AVG 0.295907 MAX 0.317163 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25697.4 LOAD: AVG 0.295907 MAX 0.311629 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25697.5 LDB: =============== DONE WITH MIGRATION ================ 25697.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43956000 -552.568 -307.911 -49.5375 -307.911 -153.486 19.9901 -49.5375 19.9901 341.465 GPRESSURE: 43956000 -448.063 -328.507 -148.482 -280.369 -279.21 -151.93 -47.5535 126.156 341.536 PRESSAVG: 43956000 -6.60877 -21.0234 -37.465 -21.0234 -10.4444 48.7406 -37.465 48.7406 -2.0354 GPRESSAVG: 43956000 -7.76694 -19.9007 -39.1392 -21.6034 -11.0702 49.8831 -38.4275 48.5832 -2.00135 TIMING: 43956000 CPU: 25699.1, 0.00841355/step Wall: 25699.1, 0.00841355/step, 14.1254 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43956000 1936.8812 10361.0466 6943.9734 77.7302 -67745.5192 -618.8898 0.0000 0.0000 21722.5507 -27322.2269 306.9723 -49044.7776 -27151.8285 310.3736 -121.5297 -128.5790 311230.7089 -6.3629 -6.9462 PRESSURE: 43956500 -123.745 -192.151 36.1797 -192.151 -144.999 -584.309 36.1797 -584.309 355.713 GPRESSURE: 43956500 -96.3742 -209.176 33.0431 -117.202 59.1106 -455.88 70.7997 -482.314 236.01 PRESSAVG: 43956500 14.8924 -29.2224 12.4664 -29.2224 -34.1611 -5.55606 12.4664 -5.55606 -17.1647 GPRESSAVG: 43956500 13.3886 -30.62 13.694 -26.0846 -32.8471 -4.3583 13.969 -4.19266 -18.0571 TIMING: 43956500 CPU: 25703.3, 0.00835976/step Wall: 25703.3, 0.00835976/step, 14.0339 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43956500 1938.4166 10247.5421 6879.6928 87.1011 -67712.8981 -604.2884 0.0000 0.0000 21912.0189 -27252.4150 309.6498 -49164.4339 -27087.2622 310.1578 28.9896 66.2487 311136.4264 -12.1444 -12.5052 PRESSURE: 43957000 -423.129 242.889 13.7913 242.889 -643.496 -358.553 13.7913 -358.553 195.378 GPRESSURE: 43957000 -308.596 39.4894 -18.4201 218.122 -559.753 -143.586 103.864 -330.666 135.994 PRESSAVG: 43957000 8.83614 15.2934 -70.5095 15.2934 -42.7282 -18.5377 -70.5095 -18.5377 1.85606 GPRESSAVG: 43957000 10.8514 17.9015 -70.8519 15.5562 -43.2782 -19.4263 -71.4855 -16.0275 2.13663 TIMING: 43957000 CPU: 25707.4, 0.0083807/step Wall: 25707.4, 0.0083807/step, 14.0679 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43957000 1922.4082 10274.2625 6903.7178 88.6524 -67783.0576 -614.6540 0.0000 0.0000 21943.0700 -27265.6008 310.0886 -49208.6708 -27096.8435 309.7219 -290.4157 -244.1184 310681.5075 -10.6787 -10.0967 LDB: ============= START OF LOAD BALANCING ============== 25710.5 LDB: ============== END OF LOAD BALANCING =============== 25710.5 LDB: =============== DONE WITH MIGRATION ================ 25710.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25710.9 LDB: Largest compute 952 load 0.039508 is 13.3% of average load 0.296795 LDB: Average compute 0.010237 is 3.4% of average load 0.296795 LDB: TIME 25710.9 LOAD: AVG 0.296795 MAX 0.320147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25710.9 LOAD: AVG 0.296795 MAX 0.320147 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25710.9 LOAD: AVG 0.296795 MAX 0.312783 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25710.9 LDB: =============== DONE WITH MIGRATION ================ 25710.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43957500 -70.5335 -40.6471 188.518 -40.6471 -44.277 509.907 188.518 509.907 -209.168 GPRESSURE: 43957500 -304.7 -106.658 95.2746 -153.679 50.1088 497.495 270.157 656.294 -19.8678 PRESSAVG: 43957500 -26.3592 -50.6767 51.5136 -50.6767 -32.9373 -34.6705 51.5136 -34.6705 -18.7993 GPRESSAVG: 43957500 -25.6465 -48.3726 53.6839 -52.3909 -32.7228 -33.6037 52.9206 -35.1952 -18.1372 TIMING: 43957500 CPU: 25711.7, 0.00845328/step Wall: 25711.7, 0.00845328/step, 14.1886 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43957500 1913.0348 10383.1536 6874.6599 75.5582 -67843.0770 -617.7425 0.0000 0.0000 21776.7796 -27437.6333 307.7387 -49214.4130 -27263.6065 309.1549 -107.9929 -91.4865 310648.5662 -26.0319 -25.5022 PRESSURE: 43958000 421.594 -364.675 52.6478 -364.675 304.476 68.6612 52.6478 68.6612 382.444 GPRESSURE: 43958000 459.906 -364.548 88.1425 -226.06 364.208 -41.9244 231.172 49.1608 341.137 PRESSAVG: 43958000 -20.5209 -63.5588 29.6637 -63.5588 90.7004 -3.65693 29.6637 -3.65693 7.13134 GPRESSAVG: 43958000 -19.8308 -62.8426 29.1658 -64.1985 90.3508 -4.28748 29.7234 -2.1621 7.61377 TIMING: 43958000 CPU: 25715.9, 0.00840138/step Wall: 25715.9, 0.00840139/step, 14.1003 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43958000 1868.3695 10349.5993 6863.5787 78.6477 -67960.8591 -551.6107 0.0000 0.0000 21959.3801 -27392.8946 310.3191 -49352.2746 -27215.4714 310.0129 369.5047 388.4173 309877.7586 25.7703 26.0446 PRESSURE: 43958500 187.296 5.56784 -78.8101 5.56784 -346.904 75.5126 -78.8101 75.5126 -695.334 GPRESSURE: 43958500 159.315 -214.415 -140.171 193.465 -265.184 -31.9742 -46.9529 45.3522 -676.591 PRESSAVG: 43958500 -7.22347 -54.748 6.75936 -54.748 -4.54641 4.06008 6.75936 4.06008 -19.8855 GPRESSAVG: 43958500 -5.36503 -53.1668 6.74153 -57.0886 -6.94356 2.46428 7.79091 3.13035 -19.2287 TIMING: 43958500 CPU: 25720.1, 0.00844607/step Wall: 25720.1, 0.00844607/step, 14.1742 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43958500 1843.1618 10349.2364 6916.5624 81.8475 -67802.3042 -639.8016 0.0000 0.0000 22105.1193 -27146.1784 312.3786 -49251.2976 -26979.9201 310.5571 -284.9809 -260.8199 310685.6014 -10.5518 -10.5124 LDB: ============= START OF LOAD BALANCING ============== 25724 LDB: ============== END OF LOAD BALANCING =============== 25724 LDB: =============== DONE WITH MIGRATION ================ 25724 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25724.3 LDB: Largest compute 952 load 0.042860 is 14.5% of average load 0.296586 LDB: Average compute 0.010202 is 3.4% of average load 0.296586 LDB: TIME 25724.4 LOAD: AVG 0.296586 MAX 0.319722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25724.4 LOAD: AVG 0.296586 MAX 0.319722 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25724.4 LOAD: AVG 0.296586 MAX 0.312735 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25724.4 LDB: =============== DONE WITH MIGRATION ================ 25724.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43959000 -102.41 -93.329 -259.981 -93.329 227.682 31.2743 -259.981 31.2743 549.566 GPRESSURE: 43959000 73.5288 -217.354 -297.543 -21.2124 231.842 58.5308 -78.4393 -38.4172 452.001 PRESSAVG: 43959000 21.2655 -12.153 0.898971 -12.153 14.7549 -35.2493 0.898971 -35.2493 7.92712 GPRESSAVG: 43959000 22.9901 -14.8882 2.6334 -12.2401 14.5421 -34.487 0.604219 -35.715 7.05254 TIMING: 43959000 CPU: 25724.3, 0.00837195/step Wall: 25724.3, 0.00837195/step, 14.0486 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43959000 1880.0722 10340.3264 6857.7447 88.3726 -67634.8542 -675.9095 0.0000 0.0000 22048.3201 -27095.9278 311.5759 -49144.2479 -26926.0169 310.5565 224.9459 252.4573 311914.5525 14.6492 14.8616 PRESSURE: 43959500 -1024.94 11.8272 -213.167 11.8272 -101.557 -122.533 -213.167 -122.533 -181.21 GPRESSURE: 43959500 -1069.99 -18.1413 -206.031 -93.9313 34.8437 -47.7847 -162.892 59.4635 -204.719 PRESSAVG: 43959500 -20.7797 42.3442 60.5175 42.3442 14.0007 78.4962 60.5175 78.4962 16.6103 GPRESSAVG: 43959500 -21.5504 43.2241 60.1106 41.9489 14.6533 77.302 59.1031 80.6292 16.2562 TIMING: 43959500 CPU: 25728.5, 0.00837124/step Wall: 25728.5, 0.00837124/step, 14.0462 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43959500 1902.8707 10337.3236 6969.9397 92.1045 -67681.4430 -628.4697 0.0000 0.0000 21947.1018 -27060.5724 310.1456 -49007.6743 -26892.3736 310.7750 -435.9025 -413.2885 311642.7868 3.2771 3.1197 WRITING COORDINATES TO DCD FILE AT STEP 43960000 WRITING COORDINATES TO RESTART FILE AT STEP 43960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43960000 -519.135 226.541 -147.804 226.541 221.46 -297.971 -147.804 -297.971 -169.1 GPRESSURE: 43960000 -350.539 272.695 -241.808 -5.92326 192.811 -388.127 -102.221 -103.33 -180.025 PRESSAVG: 43960000 -82.2537 15.7058 -41.8011 15.7058 38.9287 3.20701 -41.8011 3.20701 -7.48979 GPRESSAVG: 43960000 -80.6971 15.0588 -42.4373 17.6113 38.8463 3.61431 -39.2161 2.11402 -8.44724 TIMING: 43960000 CPU: 25732.6, 0.00835128/step Wall: 25732.6, 0.00835128/step, 14.0116 hours remaining, 3845.269531 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: 43960000 1882.2657 10196.2819 6851.4708 85.7108 -67423.8185 -868.3376 0.0000 0.0000 22047.5863 -27228.8406 311.5656 -49276.4269 -27044.5567 310.7851 -155.5918 -112.5843 312483.1665 -16.9382 -16.7660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43960000 LDB: ============= START OF LOAD BALANCING ============== 25737.4 LDB: ============== END OF LOAD BALANCING =============== 25737.4 LDB: =============== DONE WITH MIGRATION ================ 25737.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25737.7 LDB: Largest compute 952 load 0.040354 is 13.6% of average load 0.296215 LDB: Average compute 0.010212 is 3.4% of average load 0.296215 LDB: TIME 25737.7 LOAD: AVG 0.296215 MAX 0.320744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25737.7 LOAD: AVG 0.296215 MAX 0.320744 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25737.8 LOAD: AVG 0.296215 MAX 0.312359 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25737.8 LDB: =============== DONE WITH MIGRATION ================ 25737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43960500 142.915 389.273 261.538 389.273 -452.486 -34.6486 261.538 -34.6486 1000.26 GPRESSURE: 43960500 61.5106 181.113 294.654 358.952 -257.795 100.24 304.398 26.6754 913.338 PRESSAVG: 43960500 3.33761 21.726 -74.7898 21.726 -8.16106 -22.8731 -74.7898 -22.8731 34.8975 GPRESSAVG: 43960500 2.85432 21.0318 -72.9548 21.609 -7.16843 -22.9702 -76.4763 -22.8466 36.3654 TIMING: 43960500 CPU: 25736.9, 0.00842213/step Wall: 25736.9, 0.00842213/step, 14.1293 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43960500 1800.3266 10319.4801 6892.1914 78.4808 -67500.6624 -650.1406 0.0000 0.0000 21806.4017 -27253.9225 308.1573 -49060.3242 -27073.8364 309.5482 230.2283 239.0178 310743.4072 10.0247 10.6837 PRESSURE: 43961000 -243.699 213.253 -234.726 213.253 -347.425 -188.823 -234.726 -188.823 2.32154 GPRESSURE: 43961000 -130.994 -136.082 44.3067 115.022 -377.493 -171.985 -231.359 -181.518 31.5976 PRESSAVG: 43961000 -8.64206 15.2412 38.3455 15.2412 12.6941 55.8834 38.3455 55.8834 -33.5258 GPRESSAVG: 43961000 -8.79087 16.1768 36.4776 15.3103 12.0014 55.5397 39.0752 55.8304 -34.7753 TIMING: 43961000 CPU: 25741, 0.0083611/step Wall: 25741, 0.0083611/step, 14.0257 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43961000 1888.0859 10396.8713 6905.7918 88.3601 -67615.0478 -779.7069 0.0000 0.0000 22037.9688 -27077.6768 311.4297 -49115.6456 -26908.0613 310.2869 -196.2675 -158.9633 312167.4501 -9.8246 -10.5216 PRESSURE: 43961500 226.983 -125.786 103.217 -125.786 410.216 220.792 103.217 220.792 259.817 GPRESSURE: 43961500 183.283 8.36585 60.1852 -115.651 440.318 286.542 118.477 146.026 286.668 PRESSAVG: 43961500 5.55475 3.71472 30.6748 3.71472 -11.5439 144.878 30.6748 144.878 11.7531 GPRESSAVG: 43961500 7.32812 3.63386 32.102 5.44423 -10.2129 143.508 27.4576 144.353 10.3092 TIMING: 43961500 CPU: 25745.2, 0.00832217/step Wall: 25745.2, 0.00832217/step, 13.9593 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43961500 1895.9083 10582.4491 6941.7878 89.9893 -68059.0794 -514.3825 0.0000 0.0000 22070.9946 -26992.3328 311.8964 -49063.3274 -26814.6878 311.7734 299.0053 303.4230 309142.8054 1.9213 2.4748 LDB: ============= START OF LOAD BALANCING ============== 25750.8 LDB: ============== END OF LOAD BALANCING =============== 25750.8 LDB: =============== DONE WITH MIGRATION ================ 25750.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25751.1 LDB: Largest compute 754 load 0.039511 is 13.3% of average load 0.296139 LDB: Average compute 0.010206 is 3.4% of average load 0.296139 LDB: TIME 25751.1 LOAD: AVG 0.296139 MAX 0.329034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25751.1 LOAD: AVG 0.296139 MAX 0.329034 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25751.1 LOAD: AVG 0.296139 MAX 0.312265 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25751.1 LDB: =============== DONE WITH MIGRATION ================ 25751.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43962000 406.224 -77.4003 -103.516 -77.4003 395.951 -73.8898 -103.516 -73.8898 -77.6788 GPRESSURE: 43962000 473.736 247.3 -4.96664 -48.1349 359.963 -52.8883 -203.318 -48.4455 -78.3872 PRESSAVG: 43962000 -16.4166 44.4578 34.9067 44.4578 -13.5361 15.1168 34.9067 15.1168 -0.752631 GPRESSAVG: 43962000 -15.6849 45.6924 36.053 43.8564 -14.6672 16.3137 34.9683 15.2309 -0.151783 TIMING: 43962000 CPU: 25749.4, 0.0084227/step Wall: 25749.4, 0.0084227/step, 14.1267 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43962000 1927.1051 10447.2425 6872.3609 70.0564 -67974.3704 -422.7134 0.0000 0.0000 22149.1616 -26931.1571 313.0010 -49080.3187 -26754.2735 312.1898 241.4985 251.7705 311029.6366 -10.2351 -10.1680 PRESSURE: 43962500 -241.443 30.0507 261.569 30.0507 155.198 -226.903 261.569 -226.903 -555.849 GPRESSURE: 43962500 -114.284 -119.528 360.019 16.2002 134.152 -162.297 39.0528 -401.164 -559.288 PRESSAVG: 43962500 27.4424 78.7005 -40.2404 78.7005 -5.03446 3.64245 -40.2404 3.64245 41.2809 GPRESSAVG: 43962500 27.8656 77.9811 -41.5487 81.0514 -6.54937 3.00385 -39.9628 3.56529 39.513 TIMING: 43962500 CPU: 25753.6, 0.00839188/step Wall: 25753.6, 0.00839188/step, 14.0739 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43962500 1932.7323 10370.1069 6925.6688 95.7990 -67892.1245 -457.3060 0.0000 0.0000 21899.1383 -27125.9854 309.4678 -49025.1236 -26957.8609 310.9068 -214.0311 -179.8069 311219.5907 21.2296 20.2764 PRESSURE: 43963000 -507.338 9.3015 256.677 9.3015 -324.327 -442.466 256.677 -442.466 -235.777 GPRESSURE: 43963000 -588.316 -102.132 193.936 -86.293 -217.607 -470.497 64.8766 -151.13 -213.303 PRESSAVG: 43963000 1.66824 30.9771 -46.8393 30.9771 6.62105 -44.0657 -46.8393 -44.0657 14.1006 GPRESSAVG: 43963000 0.948748 30.719 -47.3719 28.1041 9.88528 -45.2165 -46.0861 -41.7091 13.3762 TIMING: 43963000 CPU: 25757.8, 0.00828666/step Wall: 25757.8, 0.00828666/step, 13.8963 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43963000 1888.4303 10132.3714 6966.3389 84.7758 -67842.1567 -447.8946 0.0000 0.0000 21923.4328 -27294.7021 309.8111 -49218.1348 -27106.2650 310.1201 -355.8138 -339.7419 312253.0157 7.4633 8.0701 PRESSURE: 43963500 35.1898 297.791 3.36482 297.791 150.384 240.128 3.36482 240.128 -37.2346 GPRESSURE: 43963500 -83.9976 214.284 22.9816 296.655 167.9 124.635 26.9438 276.471 129.033 PRESSAVG: 43963500 -52.3804 31.767 44.234 31.767 34.1862 6.1797 44.234 6.1797 -1.99821 GPRESSAVG: 43963500 -52.2933 32.0375 44.053 33.3668 33.8681 7.61382 43.5557 5.54814 -1.19943 TIMING: 43963500 CPU: 25761.9, 0.00829349/step Wall: 25761.9, 0.00829349/step, 13.9066 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43963500 1855.2638 10274.4405 6914.6030 81.1194 -67636.7325 -589.3135 0.0000 0.0000 22049.1303 -27051.4891 311.5874 -49100.6194 -26874.6557 310.6867 49.4465 70.9784 311565.1638 -6.7308 -6.5416 LDB: ============= START OF LOAD BALANCING ============== 25764.1 LDB: ============== END OF LOAD BALANCING =============== 25764.1 LDB: =============== DONE WITH MIGRATION ================ 25764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25764.5 LDB: Largest compute 952 load 0.039636 is 13.4% of average load 0.295986 LDB: Average compute 0.010217 is 3.5% of average load 0.295986 LDB: TIME 25764.5 LOAD: AVG 0.295986 MAX 0.320906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25764.5 LOAD: AVG 0.295986 MAX 0.320906 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25764.5 LOAD: AVG 0.295986 MAX 0.312113 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25764.5 LDB: =============== DONE WITH MIGRATION ================ 25764.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43964000 -96.5779 -159.98 -238.51 -159.98 -970.552 230.845 -238.51 230.845 -89.1703 GPRESSURE: 43964000 -101.517 78.5916 -240.751 -185.142 -905.354 196.356 -189.282 37.1642 -140.523 PRESSAVG: 43964000 -58.1241 67.4484 -30.072 67.4484 42.6464 -44.3811 -30.072 -44.3811 -29.4324 GPRESSAVG: 43964000 -59.0528 67.3848 -28.9527 67.3513 41.594 -43.5176 -28.6679 -44.3491 -30.2991 TIMING: 43964000 CPU: 25766.1, 0.00841495/step Wall: 25766.1, 0.00841495/step, 14.1091 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43964000 1878.9960 10299.2994 6895.2175 93.8475 -67732.3730 -681.7797 0.0000 0.0000 22088.4086 -27158.3838 312.1425 -49246.7924 -26976.8135 311.8092 -385.4335 -382.4645 310949.2007 -14.9700 -15.9193 PRESSURE: 43964500 219.993 226.784 -245.79 226.784 -258.35 53.2891 -245.79 53.2891 -158.261 GPRESSURE: 43964500 264.53 256.982 -250.631 225.029 -218.412 70.2263 -118.413 189.879 -162.105 PRESSAVG: 43964500 -57.4722 49.3242 -77.4694 49.3242 40.9981 -31.1435 -77.4694 -31.1435 40.8067 GPRESSAVG: 43964500 -55.563 49.0681 -77.0959 50.067 39.4653 -29.5906 -75.3144 -32.5493 40.8393 TIMING: 43964500 CPU: 25770.3, 0.00839316/step Wall: 25770.3, 0.00839316/step, 14.0714 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43964500 1885.6102 10271.3726 6856.1883 73.9318 -67896.2702 -513.4702 0.0000 0.0000 22149.7178 -27172.9198 313.0088 -49322.6376 -26999.2036 310.1456 -65.5396 -38.6624 310626.4021 8.1109 8.2472 WRITING COORDINATES TO DCD FILE AT STEP 43965000 WRITING COORDINATES TO RESTART FILE AT STEP 43965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43965000 -614.637 30.4438 -510.805 30.4438 405.27 -167.252 -510.805 -167.252 -306.214 GPRESSURE: 43965000 -542.811 146.735 -396.184 169.764 287.913 -119.455 -294.667 100.687 -229.796 PRESSAVG: 43965000 -15.7508 4.60083 22.0964 4.60083 -34.4977 -85.2575 22.0964 -85.2575 2.23539 GPRESSAVG: 43965000 -16.791 3.43674 21.4753 3.02111 -33.9752 -86.8462 23.8842 -83.4815 1.07407 TIMING: 43965000 CPU: 25774.5, 0.00840499/step Wall: 25774.5, 0.00840499/step, 14.09 hours remaining, 3845.269531 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: 43965000 1840.7960 10366.0150 6855.4776 78.1976 -67712.0328 -568.5815 0.0000 0.0000 21991.8427 -27148.2856 310.7778 -49140.1283 -26973.2471 309.7621 -171.8601 -161.5649 311608.8677 -16.0044 -16.5640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43965000 LDB: ============= START OF LOAD BALANCING ============== 25777.6 LDB: ============== END OF LOAD BALANCING =============== 25777.6 LDB: =============== DONE WITH MIGRATION ================ 25777.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25777.9 LDB: Largest compute 952 load 0.042129 is 14.2% of average load 0.295715 LDB: Average compute 0.010179 is 3.4% of average load 0.295715 LDB: TIME 25777.9 LOAD: AVG 0.295715 MAX 0.316894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25777.9 LOAD: AVG 0.295715 MAX 0.316894 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25777.9 LOAD: AVG 0.295715 MAX 0.311841 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25777.9 LDB: =============== DONE WITH MIGRATION ================ 25777.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43965500 -250.042 -50.6927 191.509 -50.6927 -80.0878 -14.0694 191.509 -14.0694 345.203 GPRESSURE: 43965500 -210.516 -135.224 139.176 -135.155 -4.43997 -58.3427 447.725 -37.8706 287.06 PRESSAVG: 43965500 -15.4328 33.5177 -20.9533 33.5177 17.6143 -56.5381 -20.9533 -56.5381 21.4029 GPRESSAVG: 43965500 -17.4418 35.3417 -22.5365 34.1508 19.0309 -57.7172 -19.7924 -54.9873 22.3407 TIMING: 43965500 CPU: 25778.7, 0.00836671/step Wall: 25778.7, 0.00836671/step, 14.0247 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43965500 1867.5166 10368.7351 6926.1718 82.5077 -67713.6587 -639.2529 0.0000 0.0000 21929.2322 -27178.7481 309.8931 -49107.9803 -27007.1827 310.1704 5.0247 24.0347 311098.6033 7.8615 7.9766 PRESSURE: 43966000 -562.577 150.958 -182.994 150.958 -384.188 -278.234 -182.994 -278.234 -203.195 GPRESSURE: 43966000 -517.504 129.336 -187.527 258.727 -295.634 -279.112 -91.7442 -423.265 -293.376 PRESSAVG: 43966000 46.0421 42.3515 -49.3351 42.3515 -46.208 -122.422 -49.3351 -122.422 23.0925 GPRESSAVG: 43966000 46.8139 42.0735 -45.6233 42.5732 -46.1944 -123.794 -49.0319 -121.627 22.8628 TIMING: 43966000 CPU: 25782.9, 0.00833983/step Wall: 25782.9, 0.00833983/step, 13.9785 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43966000 1976.9572 10440.8952 6919.6614 76.4541 -67329.2909 -923.7889 0.0000 0.0000 22145.7751 -26693.3369 312.9531 -48839.1121 -26518.3222 311.5482 -383.3200 -368.8381 312076.4869 7.6422 7.8274 PRESSURE: 43966500 -0.11587 377.529 328.612 377.529 481.452 137.694 328.612 137.694 -60.4502 GPRESSURE: 43966500 115.727 278.421 154.076 310.953 432.492 120.291 270.237 177.438 -145.116 PRESSAVG: 43966500 75.5015 -5.00893 -2.28439 -5.00893 -31.9859 -13.5066 -2.28439 -13.5066 0.414473 GPRESSAVG: 43966500 75.622 -6.47588 -2.96828 -2.95371 -31.8168 -11.7742 -2.90801 -13.1119 0.149904 TIMING: 43966500 CPU: 25787, 0.00833294/step Wall: 25787, 0.00833294/step, 13.9658 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43966500 1933.4925 10403.5122 6909.2033 77.7222 -67690.1466 -647.7497 0.0000 0.0000 22126.3517 -26887.6144 312.6786 -49013.9661 -26714.9094 311.9171 140.2952 134.3673 310654.5696 14.6434 14.6517 LDB: ============= START OF LOAD BALANCING ============== 25790.9 LDB: ============== END OF LOAD BALANCING =============== 25790.9 LDB: =============== DONE WITH MIGRATION ================ 25790.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25791.3 LDB: Largest compute 952 load 0.041316 is 13.9% of average load 0.296773 LDB: Average compute 0.010213 is 3.4% of average load 0.296773 LDB: TIME 25791.3 LOAD: AVG 0.296773 MAX 0.321449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25791.3 LOAD: AVG 0.296773 MAX 0.321449 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25791.3 LOAD: AVG 0.296773 MAX 0.312398 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25791.3 LDB: =============== DONE WITH MIGRATION ================ 25791.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43967000 -103.44 14.6978 -47.759 14.6978 257.288 131.865 -47.759 131.865 -339.741 GPRESSURE: 43967000 -9.2506 117.706 58.5894 153.937 83.3361 227.805 213.266 120.771 -178.069 PRESSAVG: 43967000 -5.82639 -37.7152 0.822341 -37.7152 -6.00203 37.7917 0.822341 37.7917 8.95353 GPRESSAVG: 43967000 -5.90276 -33.8121 -1.16395 -36.8681 -7.93146 37.5671 1.1007 38.7611 8.95324 TIMING: 43967000 CPU: 25791.2, 0.00834237/step Wall: 25791.2, 0.00834237/step, 13.9804 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43967000 1907.3296 10486.2566 6885.9821 80.0628 -67449.8482 -677.4167 0.0000 0.0000 21958.9383 -26808.6956 310.3128 -48767.6339 -26646.7641 312.5122 -61.9643 -34.6611 311119.4302 -0.9583 -1.6270 PRESSURE: 43967500 -50.9566 95.8164 182.41 95.8164 -237.423 -85.1227 182.41 -85.1227 157.216 GPRESSURE: 43967500 -94.3373 -87.0037 207.097 6.65529 -95.8723 -122.269 181.324 -53.4901 119.295 PRESSAVG: 43967500 40.8906 -53.0772 -43.3861 -53.0772 -25.3669 64.3344 -43.3861 64.3344 12.2346 GPRESSAVG: 43967500 38.0423 -54.6679 -43.9925 -54.8186 -23.8282 63.5186 -43.8751 64.8458 10.6254 TIMING: 43967500 CPU: 25795.4, 0.00837481/step Wall: 25795.4, 0.00837481/step, 14.0336 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43967500 1898.1927 10236.0984 6939.6378 87.6602 -67744.3933 -627.2378 0.0000 0.0000 22147.3814 -27062.6607 312.9758 -49210.0421 -26887.4730 311.1072 -43.7211 -23.6383 311799.6502 9.2528 8.2798 PRESSURE: 43968000 59.1124 214.503 -60.0457 214.503 30.9661 69.5052 -60.0457 69.5052 -195.501 GPRESSURE: 43968000 101.794 -30.3142 52.9909 89.4429 -30.0654 76.8132 63.9294 218.481 -144.413 PRESSAVG: 43968000 55.3369 -74.9278 15.5413 -74.9278 -21.3358 25.693 15.5413 25.693 -21.0904 GPRESSAVG: 43968000 55.8183 -73.7019 14.5489 -75.1499 -22.3878 27.9525 13.9369 27.8766 -22.336 TIMING: 43968000 CPU: 25799.6, 0.00838196/step Wall: 25799.6, 0.00838196/step, 14.0444 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43968000 1879.4858 10420.0832 6915.8473 84.1952 -67664.6092 -675.4292 0.0000 0.0000 21863.2853 -27177.1415 308.9611 -49040.4269 -26996.3410 311.0342 -35.1409 -24.2279 309919.9207 4.3036 3.6982 LDB: ============= START OF LOAD BALANCING ============== 25804.3 LDB: ============== END OF LOAD BALANCING =============== 25804.3 LDB: =============== DONE WITH MIGRATION ================ 25804.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25804.6 LDB: Largest compute 952 load 0.038219 is 12.9% of average load 0.297167 LDB: Average compute 0.010228 is 3.4% of average load 0.297167 LDB: TIME 25804.6 LOAD: AVG 0.297167 MAX 0.314781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25804.6 LOAD: AVG 0.297167 MAX 0.314781 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25804.6 LOAD: AVG 0.297167 MAX 0.312854 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25804.6 LDB: =============== DONE WITH MIGRATION ================ 25804.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43968500 -353.339 -34.8474 -132.072 -34.8474 14.3811 179.946 -132.072 179.946 -886.972 GPRESSURE: 43968500 -273.734 -128.24 -94.1164 -29.5034 -54.5228 217.046 259.62 106.778 -807.275 PRESSAVG: 43968500 -37.7396 -74.5292 -21.3915 -74.5292 -1.6878 22.9094 -21.3915 22.9094 -24.2809 GPRESSAVG: 43968500 -36.822 -73.5312 -21.3158 -74.0596 -2.12581 23.4786 -19.5408 21.8354 -24.163 TIMING: 43968500 CPU: 25803.7, 0.00834711/step Wall: 25803.7, 0.00834711/step, 13.9849 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43968500 1901.9590 10300.4591 6928.7228 86.6162 -67574.1685 -861.8215 0.0000 0.0000 22018.5883 -27199.6446 311.1558 -49218.2328 -27019.9691 310.5841 -408.6435 -378.5108 310832.6824 -21.2361 -21.0369 PRESSURE: 43969000 -185.593 -228.267 174.572 -228.267 415.909 -0.522705 174.572 -0.522705 247.512 GPRESSURE: 43969000 35.8341 -238.356 105.053 -312.081 245.576 -12.4389 94.8874 104.249 240.044 PRESSAVG: 43969000 -43.0265 -64.6824 -8.40358 -64.6824 60.8435 25.3649 -8.40358 25.3649 -27.3938 GPRESSAVG: 43969000 -43.5074 -64.6307 -8.60043 -65.1365 59.9342 24.6917 -8.14783 22.8082 -27.6576 TIMING: 43969000 CPU: 25807.9, 0.00831118/step Wall: 25807.9, 0.00831118/step, 13.9235 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43969000 1871.2308 10350.6042 6936.5095 94.0718 -68012.8662 -566.9167 0.0000 0.0000 22045.3118 -27282.0549 311.5334 -49327.3666 -27107.8370 309.5684 159.2758 173.8180 310505.1894 -3.1923 -3.7436 PRESSURE: 43969500 94.919 218.093 270.145 218.093 -627.088 -132.788 270.145 -132.788 -282.926 GPRESSURE: 43969500 11.4745 147.127 130.445 77.6113 -385.906 -130.809 117.249 -211.647 -346.323 PRESSAVG: 43969500 -0.606643 30.3991 -33.2423 30.3991 47.2396 29.9567 -33.2423 29.9567 4.84691 GPRESSAVG: 43969500 -1.14883 31.1555 -34.4219 28.9342 46.6299 31.0107 -32.2245 27.5714 5.75728 TIMING: 43969500 CPU: 25812.1, 0.00833504/step Wall: 25812.1, 0.00833504/step, 13.9623 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43969500 1846.1765 10355.1840 6944.8812 95.4785 -67638.3289 -744.3313 0.0000 0.0000 21984.2744 -27156.6655 310.6709 -49140.9400 -26988.8859 310.5941 -271.6985 -240.2515 310995.6991 17.1600 17.0794 LDB: ============= START OF LOAD BALANCING ============== 25817.6 LDB: ============== END OF LOAD BALANCING =============== 25817.6 LDB: =============== DONE WITH MIGRATION ================ 25817.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25818 LDB: Largest compute 3186 load 0.037411 is 12.6% of average load 0.296418 LDB: Average compute 0.010224 is 3.4% of average load 0.296418 LDB: TIME 25818 LOAD: AVG 0.296418 MAX 0.314661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25818 LOAD: AVG 0.296418 MAX 0.314661 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25818 LOAD: AVG 0.296418 MAX 0.311915 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25818 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25818 WRITING COORDINATES TO DCD FILE AT STEP 43970000 WRITING COORDINATES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43970000 -10.1719 -5.36818 409.148 -5.36818 -149.612 -125.218 409.148 -125.218 -520.096 GPRESSURE: 43970000 -92.5148 374.443 108.277 141.895 -141.169 -72.4062 338.954 -165.214 -409.957 PRESSAVG: 43970000 -46.4166 -21.4876 67.0945 -21.4876 72.6255 30.0765 67.0945 30.0765 -14.0707 GPRESSAVG: 43970000 -45.925 -23.236 69.5541 -21.1466 72.4306 30.5949 66.3507 28.65 -13.7846 TIMING: 43970000 CPU: 25816.3, 0.00840365/step Wall: 25816.3, 0.00840365/step, 14.0761 hours remaining, 3845.269531 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: 43970000 1826.8143 10388.9775 6911.7028 74.3272 -67664.0668 -724.5258 0.0000 0.0000 21866.0398 -27320.7310 309.0000 -49186.7708 -27148.2052 310.4924 -226.6266 -214.5471 310548.0453 4.0461 4.2403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43970000 PRESSURE: 43970500 50.7739 148.674 -205.996 148.674 -224.207 -155.162 -205.996 -155.162 -684.99 GPRESSURE: 43970500 80.6412 -9.41988 -296.12 156.034 -174.508 -172.236 -97.7987 -90.2408 -754.999 PRESSAVG: 43970500 82.9779 1.83813 65.3296 1.83813 -45.6247 -8.30465 65.3296 -8.30465 47.3692 GPRESSAVG: 43970500 82.56 2.20061 65.5027 0.810283 -45.3853 -7.73478 64.4229 -9.04059 47.3682 TIMING: 43970500 CPU: 25820.4, 0.00832532/step Wall: 25820.4, 0.00832532/step, 13.9438 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43970500 1844.1674 10331.1004 6909.9623 72.3268 -67619.0670 -712.5493 0.0000 0.0000 22143.0957 -27030.9636 312.9153 -49174.0593 -26850.9196 310.1675 -286.1410 -282.9551 311444.2351 28.2408 28.1810 PRESSURE: 43971000 43.407 -101.645 164.111 -101.645 134.879 -46.2423 164.111 -46.2423 -182.928 GPRESSURE: 43971000 69.1966 31.1295 -30.386 -64.5152 251.596 50.7191 162.522 -186.508 -241.105 PRESSAVG: 43971000 17.2724 5.66744 38.9414 5.66744 -18.6755 -58.2858 38.9414 -58.2858 -5.75358 GPRESSAVG: 43971000 16.8332 5.86512 37.6234 4.33134 -18.6243 -58.3322 40.4828 -57.3111 -6.43416 TIMING: 43971000 CPU: 25824.6, 0.00834601/step Wall: 25824.6, 0.00834601/step, 13.9772 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43971000 1849.5285 10442.3141 6909.2547 82.7898 -67546.8622 -837.0107 0.0000 0.0000 22024.0385 -27075.9473 311.2328 -49099.9858 -26903.9260 310.2001 -1.5474 26.5625 310170.3252 -2.3856 -2.7418 PRESSURE: 43971500 -20.2505 -178.313 210.69 -178.313 -50.1859 -29.2805 210.69 -29.2805 490.461 GPRESSURE: 43971500 156.176 -74.2002 183.25 -193.171 -49.9685 129.421 121.699 -243.155 420.179 PRESSAVG: 43971500 21.4582 10.5051 -7.17762 10.5051 -48.3886 -35.9246 -7.17762 -35.9246 -12.3532 GPRESSAVG: 43971500 22.2452 9.14721 -5.64954 11.7359 -46.9499 -36.1502 -10.5022 -34.3276 -12.7361 TIMING: 43971500 CPU: 25828.8, 0.0083181/step Wall: 25828.8, 0.0083181/step, 13.9294 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43971500 1823.0094 10356.0410 6871.2668 87.0264 -68036.9597 -426.5088 0.0000 0.0000 22022.3736 -27303.7514 311.2093 -49326.1249 -27133.0196 310.6172 140.0082 175.4622 310229.5051 -13.0945 -12.4803 LDB: ============= START OF LOAD BALANCING ============== 25831 LDB: ============== END OF LOAD BALANCING =============== 25831 LDB: =============== DONE WITH MIGRATION ================ 25831 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25831.3 LDB: Largest compute 788 load 0.038502 is 13.0% of average load 0.296587 LDB: Average compute 0.010218 is 3.4% of average load 0.296587 LDB: TIME 25831.3 LOAD: AVG 0.296587 MAX 0.318159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25831.3 LOAD: AVG 0.296587 MAX 0.318159 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25831.3 LOAD: AVG 0.296587 MAX 0.312824 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25831.3 LDB: =============== DONE WITH MIGRATION ================ 25831.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43972000 307.195 210.025 -304.117 210.025 -210.254 -124.67 -304.117 -124.67 -382.343 GPRESSURE: 43972000 274.584 280.08 -338.049 -32.2609 -164.843 52.1324 -97.9395 8.5091 -424.983 PRESSAVG: 43972000 36.7361 44.3525 28.5766 44.3525 -2.41978 -42.5114 28.5766 -42.5114 5.61166 GPRESSAVG: 43972000 37.3196 45.1856 28.6556 44.3259 -3.97336 -42.0199 29.0165 -41.4621 4.79577 TIMING: 43972000 CPU: 25833, 0.00838283/step Wall: 25833, 0.00838283/step, 14.0366 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43972000 1806.8526 10359.7392 6957.9748 82.3641 -67453.3805 -833.7238 0.0000 0.0000 21926.1794 -27153.9942 309.8499 -49080.1736 -26973.7292 310.2168 -95.1342 -105.0805 310173.0856 13.3093 12.7140 PRESSURE: 43972500 -513.746 183.652 205.244 183.652 -386.453 -189.314 205.244 -189.314 0.645733 GPRESSURE: 43972500 -559.585 296.103 107.994 291.255 -280.835 -247.683 106.016 -71.0237 -30.808 PRESSAVG: 43972500 30.9198 -32.6289 24.8246 -32.6289 -59.9468 3.86292 24.8246 3.86292 -3.12534 GPRESSAVG: 43972500 31.2406 -33.3566 25.2783 -33.8336 -61.5797 1.95347 24.9335 3.4458 -1.3166 TIMING: 43972500 CPU: 25837.1, 0.00835461/step Wall: 25837.1, 0.00835461/step, 13.9882 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43972500 1899.0792 10195.9832 6866.8381 80.0024 -67648.5611 -761.1280 0.0000 0.0000 22256.3238 -27111.4623 314.5154 -49367.7862 -26930.4176 311.6402 -299.8510 -290.4094 311786.5038 -10.7174 -10.5519 PRESSURE: 43973000 -188.777 252.379 -202.433 252.379 -30.098 623.823 -202.433 623.823 -76.6852 GPRESSURE: 43973000 11.5237 158.242 -311.295 318.855 -67.3275 684 -192.957 464.389 -77.8232 PRESSAVG: 43973000 8.05833 -0.051837 76.1416 -0.051837 -46.2898 1.37246 76.1416 1.37246 -5.86308 GPRESSAVG: 43973000 7.80621 0.193502 76.8644 0.997109 -45.9205 2.08232 74.1666 0.203275 -6.10806 TIMING: 43973000 CPU: 25841.3, 0.00836232/step Wall: 25841.3, 0.00836232/step, 13.9999 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43973000 1838.4006 10462.1125 6848.4226 75.4953 -67832.7793 -479.6510 0.0000 0.0000 22017.3200 -27070.6792 311.1379 -49087.9992 -26900.4172 311.6964 -98.5202 -44.5423 311284.7599 -14.6982 -14.7408 LDB: ============= START OF LOAD BALANCING ============== 25844.4 LDB: ============== END OF LOAD BALANCING =============== 25844.4 LDB: =============== DONE WITH MIGRATION ================ 25844.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25844.7 LDB: Largest compute 952 load 0.043546 is 14.7% of average load 0.296254 LDB: Average compute 0.010200 is 3.4% of average load 0.296254 LDB: TIME 25844.7 LOAD: AVG 0.296254 MAX 0.319769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25844.7 LOAD: AVG 0.296254 MAX 0.319769 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25844.7 LOAD: AVG 0.296254 MAX 0.312475 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25844.7 LDB: =============== DONE WITH MIGRATION ================ 25844.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43973500 305.06 -107.191 -311.847 -107.191 -718.554 38.0628 -311.847 38.0628 63.8651 GPRESSURE: 43973500 244.692 26.2625 -212.829 -86.62 -675.273 40.0625 -137.941 93.0704 128.816 PRESSAVG: 43973500 -12.5359 -55.6313 43.9738 -55.6313 -8.60237 17.1342 43.9738 17.1342 21.5311 GPRESSAVG: 43973500 -12.1404 -55.5529 42.8361 -56.2254 -9.74224 16.0041 44.8934 16.5303 19.9675 TIMING: 43973500 CPU: 25845.5, 0.00838214/step Wall: 25845.5, 0.00838214/step, 14.0319 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43973500 1835.6905 10291.6190 6897.3638 70.5143 -67707.1224 -714.1632 0.0000 0.0000 21801.5011 -27524.5967 308.0880 -49326.0979 -27350.6591 310.1233 -116.5428 -100.5884 310963.4245 0.1310 -0.6384 PRESSURE: 43974000 -322.118 89.3353 -125.634 89.3353 -340.982 -65.1078 -125.634 -65.1078 0.572322 GPRESSURE: 43974000 -123.476 277.898 -127.666 96.1724 -305.982 -2.29062 -102.081 39.816 -213.683 PRESSAVG: 43974000 -15.995 -3.98007 11.7414 -3.98007 -28.1194 21.3163 11.7414 21.3163 7.84497 GPRESSAVG: 43974000 -14.233 -4.57846 12.485 -3.81562 -28.0456 20.5168 10.4367 20.1266 7.92287 TIMING: 43974000 CPU: 25849.7, 0.00836663/step Wall: 25849.7, 0.00836663/step, 14.0048 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43974000 1837.2472 10365.1263 6940.1158 87.2628 -67629.3852 -632.6066 0.0000 0.0000 21892.1456 -27140.0940 309.3690 -49032.2396 -26966.9250 309.5127 -220.8426 -214.3803 312429.3874 -12.0898 -11.4519 PRESSURE: 43974500 90.0909 -154.331 -90.8205 -154.331 14.6258 -27.4347 -90.8205 -27.4347 137.937 GPRESSURE: 43974500 42.5533 -409.061 -95.8514 96.7644 30.2281 16.7511 -94.5506 9.37109 303.159 PRESSAVG: 43974500 -46.0767 30.2353 28.4542 30.2353 51.682 19.8571 28.4542 19.8571 -15.5139 GPRESSAVG: 43974500 -45.1548 31.9089 27.1436 29.8504 52.8121 19.679 28.7382 20.412 -15.7838 TIMING: 43974500 CPU: 25853.9, 0.00836269/step Wall: 25853.9, 0.00836269/step, 13.997 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43974500 1814.1384 10269.2626 6874.8378 86.2249 -67718.8478 -434.9297 0.0000 0.0000 22041.8889 -27067.4250 311.4851 -49109.3139 -26889.7225 310.3440 80.8847 125.3133 312824.6841 -3.3029 -2.7088 LDB: ============= START OF LOAD BALANCING ============== 25857.8 LDB: ============== END OF LOAD BALANCING =============== 25857.8 LDB: =============== DONE WITH MIGRATION ================ 25857.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25858.1 LDB: Largest compute 788 load 0.039020 is 13.2% of average load 0.295161 LDB: Average compute 0.010177 is 3.4% of average load 0.295161 LDB: TIME 25858.1 LOAD: AVG 0.295161 MAX 0.318303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25858.1 LOAD: AVG 0.295161 MAX 0.318303 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25858.1 LOAD: AVG 0.295161 MAX 0.311163 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25858.1 LDB: =============== DONE WITH MIGRATION ================ 25858.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43975000 WRITING COORDINATES TO RESTART FILE AT STEP 43975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43975000 -14.6303 -44.0767 -158.405 -44.0767 -27.8565 -39.9724 -158.405 -39.9724 -203.086 GPRESSURE: 43975000 -104.226 -56.4584 -173.262 113.361 54.5651 52.5801 90.1424 154.559 -85.4279 PRESSAVG: 43975000 -29.6902 2.84844 -55.5775 2.84844 -16.0533 -20.5324 -55.5775 -20.5324 3.73561 GPRESSAVG: 43975000 -27.7851 1.5603 -56.8752 3.32841 -16.7351 -21.408 -55.0426 -20.3846 1.68508 TIMING: 43975000 CPU: 25858.1, 0.00837639/step Wall: 25858.1, 0.00837639/step, 14.0188 hours remaining, 3845.269531 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: 43975000 1837.7062 10424.8576 6845.5506 81.2478 -67600.2739 -703.8640 0.0000 0.0000 21908.3379 -27206.4378 309.5978 -49114.7757 -27032.7433 309.7101 -81.8575 -45.0295 312750.2753 -14.0026 -14.2784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43975000 PRESSURE: 43975500 -157.484 20.6781 273.953 20.6781 -706.092 -87.3173 273.953 -87.3173 -2.58853 GPRESSURE: 43975500 -83.3284 30.3693 264.691 -93.8548 -659.704 -28.6179 183.475 35.2225 -112.492 PRESSAVG: 43975500 5.56543 -35.851 -1.31962 -35.851 -7.07109 -21.8235 -1.31962 -21.8235 26.2184 GPRESSAVG: 43975500 5.48962 -36.654 -0.446464 -38.9399 -6.33662 -23.607 -0.124828 -21.5637 24.8859 TIMING: 43975500 CPU: 25862.2, 0.00834018/step Wall: 25862.2, 0.00834018/step, 13.9571 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43975500 1873.9955 10303.0501 6867.2267 89.1349 -67634.6044 -802.1220 0.0000 0.0000 21831.9539 -27471.3653 308.5184 -49303.3191 -27307.4352 309.6510 -288.7214 -285.1747 311708.4259 8.2376 8.0130 PRESSURE: 43976000 -416.829 1.05479 186.398 1.05479 -357.842 -159.825 186.398 -159.825 -527.11 GPRESSURE: 43976000 -442.971 265.301 308.192 -206.614 -274.65 -232.189 407.157 -157.775 -536.373 PRESSAVG: 43976000 -71.9053 -20.5906 9.45926 -20.5906 12.0702 -50.0752 9.45926 -50.0752 7.38375 GPRESSAVG: 43976000 -69.4538 -19.6556 10.1046 -18.9507 10.7541 -50.8188 10.709 -50.8056 6.6507 TIMING: 43976000 CPU: 25866.4, 0.00834486/step Wall: 25866.4, 0.00834486/step, 13.9637 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43976000 1824.2482 10288.0355 6885.5919 92.6380 -67396.8569 -871.0726 0.0000 0.0000 22031.3018 -27146.1141 311.3355 -49177.4159 -26965.8980 309.3048 -433.9268 -417.9982 312657.7522 -17.4838 -17.3497 LDB: ============= START OF LOAD BALANCING ============== 25871.1 LDB: ============== END OF LOAD BALANCING =============== 25871.1 LDB: =============== DONE WITH MIGRATION ================ 25871.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25871.5 LDB: Largest compute 97 load 0.039012 is 13.2% of average load 0.296315 LDB: Average compute 0.010215 is 3.4% of average load 0.296315 LDB: TIME 25871.5 LOAD: AVG 0.296315 MAX 0.317796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25871.5 LOAD: AVG 0.296315 MAX 0.317796 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25871.5 LOAD: AVG 0.296315 MAX 0.312383 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25871.5 LDB: =============== DONE WITH MIGRATION ================ 25871.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43976500 -571.849 247.735 11.1571 247.735 -344.672 261.925 11.1571 261.925 -679.769 GPRESSURE: 43976500 -541.003 278.503 -112.623 381.688 -358.127 178.64 69.3926 170.075 -663.527 PRESSAVG: 43976500 -67.0729 -48.7706 31.5853 -48.7706 10.1129 25.3726 31.5853 25.3726 -10.1536 GPRESSAVG: 43976500 -68.1006 -47.5528 28.9158 -49.9272 7.57884 26.5769 31.816 27.5462 -11.4189 TIMING: 43976500 CPU: 25870.6, 0.00835319/step Wall: 25870.6, 0.00835319/step, 13.9765 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43976500 1868.8336 10317.7433 6880.5122 87.4452 -67484.8380 -857.4822 0.0000 0.0000 21815.1129 -27372.6730 308.2804 -49187.7859 -27198.6844 309.6110 -532.0969 -520.8857 312328.5582 -22.3712 -23.9802 PRESSURE: 43977000 531.577 -281.285 -401.002 -281.285 292.107 234.89 -401.002 234.89 218.199 GPRESSURE: 43977000 593.462 -436.324 -157.186 -243.697 365.561 143.22 -460.119 74.2126 172.324 PRESSAVG: 43977000 -71.1643 -54.7272 21.5593 -54.7272 17.5924 -28.1068 21.5593 -28.1068 -17.981 GPRESSAVG: 43977000 -71.4175 -55.2369 22.3426 -54.8839 15.3299 -27.598 20.2682 -27.8244 -17.085 TIMING: 43977000 CPU: 25874.8, 0.00839454/step Wall: 25874.8, 0.00839454/step, 14.0445 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43977000 1849.6852 10254.5020 6867.1044 80.4114 -68056.5281 -456.8699 0.0000 0.0000 21813.8767 -27647.8184 308.2629 -49461.6951 -27468.6938 308.0067 347.2945 377.1158 311360.7683 -23.8510 -24.3909 PRESSURE: 43977500 558.54 -433.785 128.308 -433.785 -150.944 371.219 128.308 371.219 303.945 GPRESSURE: 43977500 656.854 -294.263 93.4204 -145.152 53.8204 451.46 -54.6094 10.8981 90.266 PRESSAVG: 43977500 -47.5062 -15.1021 62.2173 -15.1021 -8.04976 -28.7954 62.2173 -28.7954 4.59224 GPRESSAVG: 43977500 -46.2056 -15.9897 62.1366 -15.7992 -5.91304 -27.0235 61.9171 -28.9273 5.39252 TIMING: 43977500 CPU: 25879, 0.00836175/step Wall: 25879, 0.00836175/step, 13.9885 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43977500 1867.6207 10401.1806 6869.6215 78.8693 -67934.7630 -593.7057 0.0000 0.0000 22091.5105 -27219.6663 312.1863 -49311.1768 -27041.8681 309.0777 237.1805 266.9800 310758.9209 -16.9879 -15.5754 LDB: ============= START OF LOAD BALANCING ============== 25884.6 LDB: ============== END OF LOAD BALANCING =============== 25884.6 LDB: =============== DONE WITH MIGRATION ================ 25884.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25884.9 LDB: Largest compute 1888 load 0.038218 is 12.9% of average load 0.296763 LDB: Average compute 0.010243 is 3.5% of average load 0.296763 LDB: TIME 25884.9 LOAD: AVG 0.296763 MAX 0.321503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25884.9 LOAD: AVG 0.296763 MAX 0.321503 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25884.9 LOAD: AVG 0.296763 MAX 0.3126 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25884.9 LDB: =============== DONE WITH MIGRATION ================ 25884.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43978000 396.012 29.3564 34.4928 29.3564 44.551 7.82853 34.4928 7.82853 -69.5321 GPRESSURE: 43978000 487.447 96.6795 -33.6157 -74.005 70.6628 -17.981 29.2586 -15.2352 -107.449 PRESSAVG: 43978000 14.6454 61.953 63.9862 61.953 -13.6969 6.90225 63.9862 6.90225 -7.08044 GPRESSAVG: 43978000 14.3174 62.5393 66.7702 61.3293 -13.3625 5.7159 64.0076 6.96508 -5.67992 TIMING: 43978000 CPU: 25883.2, 0.00845118/step Wall: 25883.2, 0.00845119/step, 14.137 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43978000 1870.5839 10349.9350 6848.4256 94.4183 -67620.5800 -703.7074 0.0000 0.0000 21919.2599 -27241.6647 309.7521 -49160.9246 -27068.2307 309.6111 123.6771 150.2201 310512.6072 -2.0440 -1.5750 PRESSURE: 43978500 569.778 86.5811 113.174 86.5811 302.83 87.0598 113.174 87.0598 359.778 GPRESSURE: 43978500 589.183 78.3229 38.3877 70.0175 334.363 131.325 263.877 66.6212 365.225 PRESSAVG: 43978500 5.54947 -20.0891 23.8678 -20.0891 50.3321 16.955 23.8678 16.955 17.1416 GPRESSAVG: 43978500 7.87196 -19.6455 25.0859 -19.3013 49.8083 14.3353 24.9672 17.8479 15.7612 TIMING: 43978500 CPU: 25887.4, 0.00840703/step Wall: 25887.4, 0.00840703/step, 14.0619 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43978500 1911.6833 10232.7394 6936.8197 70.0433 -67847.6422 -501.0560 0.0000 0.0000 22063.5357 -27133.8768 311.7910 -49197.4125 -26957.6049 310.8490 410.7954 429.5902 309922.5131 24.3411 24.4805 PRESSURE: 43979000 -295.786 -165.917 55.903 -165.917 -289.507 -335.041 55.903 -335.041 582.962 GPRESSURE: 43979000 -172.468 -266.733 29.8421 -5.68892 -200.96 -157.096 41.4684 -262.42 417.549 PRESSAVG: 43979000 12.3854 30.95 47.4213 30.95 -34.2073 24.7593 47.4213 24.7593 -51.3272 GPRESSAVG: 43979000 14.1276 31.6638 47.5493 30.8122 -34.3506 24.6619 45.736 24.6409 -51.0296 TIMING: 43979000 CPU: 25891.6, 0.00840095/step Wall: 25891.6, 0.00840095/step, 14.0506 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43979000 1901.0696 10387.1345 6849.8349 90.5388 -67594.7957 -837.6640 0.0000 0.0000 21820.1122 -27383.7696 308.3510 -49203.8818 -27223.4590 309.5643 -0.7773 14.7070 311362.0246 -24.3830 -23.7509 PRESSURE: 43979500 520.389 120.98 -10.4923 120.98 481.552 -5.0846 -10.4923 -5.0846 -11.8132 GPRESSURE: 43979500 470.685 130.914 -48.2326 84.7039 504.303 -43.4591 72.1176 244.392 95.652 PRESSAVG: 43979500 15.9958 -24.8264 96.1702 -24.8264 -12.8693 14.8502 96.1702 14.8502 -10.1416 GPRESSAVG: 43979500 16.5785 -25.1983 96.4997 -24.7959 -11.9254 15.0511 97.4363 14.844 -9.64891 TIMING: 43979500 CPU: 25895.7, 0.00832373/step Wall: 25895.7, 0.00832373/step, 13.9203 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43979500 1846.8730 10346.7462 6878.1433 74.1845 -67800.5608 -560.1567 0.0000 0.0000 21950.2702 -27264.5003 310.1904 -49214.7705 -27091.9750 309.3874 330.0426 356.8801 310714.9915 -2.3384 -1.6652 LDB: ============= START OF LOAD BALANCING ============== 25898 LDB: ============== END OF LOAD BALANCING =============== 25898 LDB: =============== DONE WITH MIGRATION ================ 25898 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25898.3 LDB: Largest compute 952 load 0.041382 is 14.0% of average load 0.296302 LDB: Average compute 0.010213 is 3.4% of average load 0.296302 LDB: TIME 25898.3 LOAD: AVG 0.296302 MAX 0.317481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25898.3 LOAD: AVG 0.296302 MAX 0.317481 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25898.3 LOAD: AVG 0.296302 MAX 0.312544 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25898.3 LDB: =============== DONE WITH MIGRATION ================ 25898.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43980000 WRITING COORDINATES TO RESTART FILE AT STEP 43980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43980000 95.3599 64.1618 87.04 64.1618 36.9376 -111.524 87.04 -111.524 -328.799 GPRESSURE: 43980000 21.3635 255.745 114.433 -24.4349 104.722 -193.917 -33.7477 -20.971 -321.077 PRESSAVG: 43980000 53.1919 18.934 40.5695 18.934 -47.0004 -29.8874 40.5695 -29.8874 -6.54858 GPRESSAVG: 43980000 54.4264 18.1803 40.2341 20.2632 -46.3406 -28.9509 40.3996 -31.5583 -5.17517 TIMING: 43980000 CPU: 25899.9, 0.00835975/step Wall: 25899.9, 0.00835975/step, 13.9794 hours remaining, 3845.269531 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: 43980000 1859.2961 10542.1515 6858.9264 75.1459 -67723.0750 -490.2074 0.0000 0.0000 21801.3349 -27076.4275 308.0857 -48877.7624 -26911.9595 309.3012 -65.5005 -64.9971 312465.8400 -0.1190 0.9702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43980000 PRESSURE: 43980500 566.022 -423.582 54.6524 -423.582 -110.947 144.625 54.6524 144.625 618.724 GPRESSURE: 43980500 629.504 -504.614 111.941 -354.5 46.8785 23.9194 72.9152 258.569 423.317 PRESSAVG: 43980500 -17.9774 -40.8865 -0.354164 -40.8865 -5.59049 -0.492054 -0.354164 -0.492054 11.3425 GPRESSAVG: 43980500 -17.253 -40.7136 2.47752 -41.2515 -5.21063 0.608535 -4.07379 -0.329766 11.0898 TIMING: 43980500 CPU: 25904.1, 0.00839173/step Wall: 25904.1, 0.00839173/step, 14.0317 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43980500 1859.9051 10475.1276 6933.4545 89.4141 -67794.0323 -370.1626 0.0000 0.0000 22016.0900 -26790.2035 311.1205 -48806.2936 -26619.0129 312.1180 357.9333 366.5668 311650.8054 -4.0751 -3.7913 PRESSURE: 43981000 368.378 -25.6911 -262.919 -25.6911 439.726 166.348 -262.919 166.348 326.318 GPRESSURE: 43981000 321.497 59.1231 -156.84 33.0304 448.061 239.152 -365.92 90.6855 365.017 PRESSAVG: 43981000 23.4944 29.5439 16.533 29.5439 28.9008 -18.314 16.533 -18.314 -5.79651 GPRESSAVG: 43981000 22.5099 30.2474 16.1127 27.2788 30.0875 -16.6285 17.6094 -15.7304 -6.14283 TIMING: 43981000 CPU: 25908.3, 0.0084122/step Wall: 25908.3, 0.0084122/step, 14.0647 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43981000 1860.8933 10474.0634 6884.3975 80.6655 -67630.9061 -729.5354 0.0000 0.0000 21882.3778 -27178.0439 309.2309 -49060.4218 -27006.6907 310.7341 378.1407 378.1920 311388.1584 15.5329 15.4849 LDB: ============= START OF LOAD BALANCING ============== 25911.4 LDB: ============== END OF LOAD BALANCING =============== 25911.4 LDB: =============== DONE WITH MIGRATION ================ 25911.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25911.7 LDB: Largest compute 952 load 0.042725 is 14.4% of average load 0.295736 LDB: Average compute 0.010205 is 3.5% of average load 0.295736 LDB: TIME 25911.7 LOAD: AVG 0.295736 MAX 0.330512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25911.7 LOAD: AVG 0.295736 MAX 0.330512 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25911.7 LOAD: AVG 0.295736 MAX 0.311944 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25911.8 LDB: =============== DONE WITH MIGRATION ================ 25911.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43981500 -190.361 -11.3382 216.677 -11.3382 -149.709 -234.654 216.677 -234.654 13.4624 GPRESSURE: 43981500 -265.35 -47.5023 376.624 -134.464 24.9743 41.6601 56.6406 -344.694 -45.2237 PRESSAVG: 43981500 15.5074 -22.3872 41.4198 -22.3872 -10.8559 -25.9182 41.4198 -25.9182 4.80711 GPRESSAVG: 43981500 14.8002 -20.9659 40.4761 -23.548 -9.68158 -24.2066 44.2336 -27.7906 4.06255 TIMING: 43981500 CPU: 25912.5, 0.00837283/step Wall: 25912.5, 0.00837283/step, 13.9977 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43981500 1856.5801 10316.8936 6872.0576 80.6599 -67449.9469 -765.6873 0.0000 0.0000 21907.4092 -27182.0339 309.5847 -49089.4431 -27015.3982 310.2566 -108.8693 -95.1999 311125.8321 3.1529 3.0604 PRESSURE: 43982000 290.28 -4.14331 125.214 -4.14331 68.468 -108.342 125.214 -108.342 -462.436 GPRESSURE: 43982000 164.878 144.333 289.167 13.6614 118.866 -40.4971 79.4293 -183.795 -376.959 PRESSAVG: 43982000 -3.9567 -29.2402 40.9621 -29.2402 78.1307 -20.1055 40.9621 -20.1055 1.03505 GPRESSAVG: 43982000 -1.33906 -29.8677 42.0258 -30.5341 76.9113 -21.2637 41.3018 -17.7382 0.570791 TIMING: 43982000 CPU: 25916.7, 0.00836318/step Wall: 25916.7, 0.00836319/step, 13.9805 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43982000 1920.2697 10418.2185 6843.4560 79.1160 -67790.7432 -664.7317 0.0000 0.0000 22057.2575 -27137.1572 311.7022 -49194.4147 -26959.6959 310.1507 -34.5629 -31.0716 310096.7304 25.0697 25.3810 PRESSURE: 43982500 -638.365 -179.515 60.1722 -179.515 -932.611 -343.723 60.1722 -343.723 -673.492 GPRESSURE: 43982500 -487.266 -289.298 136.634 -181.282 -936.673 -435.479 117.009 -305.506 -757.484 PRESSAVG: 43982500 10.1397 -43.3205 66.6135 -43.3205 15.4595 -77.0442 66.6135 -77.0442 -37.3029 GPRESSAVG: 43982500 10.6804 -41.0426 66.8878 -41.4814 14.9543 -76.067 64.6354 -78.0999 -36.6636 TIMING: 43982500 CPU: 25920.9, 0.00839629/step Wall: 25920.9, 0.00839629/step, 14.0346 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43982500 1903.0641 10305.2108 6895.4999 81.2391 -67723.3693 -780.4086 0.0000 0.0000 22050.2524 -27268.5115 311.6033 -49318.7639 -27102.0487 309.9567 -748.1557 -727.1409 309937.7095 -3.9013 -3.6763 LDB: ============= START OF LOAD BALANCING ============== 25924.8 LDB: ============== END OF LOAD BALANCING =============== 25924.8 LDB: =============== DONE WITH MIGRATION ================ 25924.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25925.1 LDB: Largest compute 952 load 0.039218 is 13.2% of average load 0.296634 LDB: Average compute 0.010236 is 3.5% of average load 0.296634 LDB: TIME 25925.1 LOAD: AVG 0.296634 MAX 0.318151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25925.1 LOAD: AVG 0.296634 MAX 0.318151 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25925.1 LOAD: AVG 0.296634 MAX 0.31282 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25925.1 LDB: =============== DONE WITH MIGRATION ================ 25925.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43983000 51.9714 33.8363 -117.216 33.8363 249.415 -95.0191 -117.216 -95.0191 -139.433 GPRESSURE: 43983000 -10.5875 14.0444 -119.881 119.86 388.475 60.1724 -44.7105 76.8645 -111.487 PRESSAVG: 43983000 2.41374 -33.9567 75.5553 -33.9567 -1.70071 0.399728 75.5553 0.399728 -8.57289 GPRESSAVG: 43983000 3.68301 -32.6719 77.0426 -34.4835 -1.87413 0.936104 76.755 -0.68312 -10.8628 TIMING: 43983000 CPU: 25925.1, 0.00839737/step Wall: 25925.1, 0.00839737/step, 14.0353 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43983000 1907.2302 10233.2926 6846.5072 71.4080 -67701.0600 -630.1768 0.0000 0.0000 21972.3689 -27300.4299 310.5026 -49272.7988 -27132.3555 309.9542 53.9844 88.8003 310841.5598 -2.6200 -3.0180 PRESSURE: 43983500 -572.68 307.709 298.95 307.709 -293.929 -162.05 298.95 -162.05 -484.727 GPRESSURE: 43983500 -601.475 311.716 209.035 247.711 -356.554 -205.647 317.386 6.32301 -342.039 PRESSAVG: 43983500 -20.8037 23.9837 40.6337 23.9837 37.2132 -5.87302 40.6337 -5.87302 -17.8414 GPRESSAVG: 43983500 -21.7211 21.9952 41.7978 21.5752 38.5025 -7.28322 42 -5.47531 -17.7224 TIMING: 43983500 CPU: 25929.3, 0.00835083/step Wall: 25929.3, 0.00835083/step, 13.9563 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43983500 1874.7242 10358.5071 6929.5518 86.7945 -67596.2402 -707.4750 0.0000 0.0000 21901.3720 -27152.7656 309.4993 -49054.1376 -26989.7901 310.7024 -450.4451 -433.3562 310817.6589 -0.4773 -0.3137 PRESSURE: 43984000 451.875 -140.824 -291.842 -140.824 324.853 636.18 -291.842 636.18 -734.213 GPRESSURE: 43984000 436.636 -19.892 -359.411 -116.12 259.204 525.827 -250.646 556.655 -594.109 PRESSAVG: 43984000 21.6084 4.38507 16.0407 4.38507 -8.63036 7.72661 16.0407 7.72661 1.24167 GPRESSAVG: 43984000 22.3432 3.61616 15.288 5.2632 -9.08352 7.94421 17.0877 6.71176 2.21733 TIMING: 43984000 CPU: 25933.5, 0.00843395/step Wall: 25933.5, 0.00843395/step, 14.0941 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43984000 1765.6712 10265.1263 6909.0088 79.4335 -67565.5575 -705.6186 0.0000 0.0000 21879.1866 -27372.7498 309.1858 -49251.9364 -27203.5040 309.2148 14.1716 33.9105 311023.3824 4.7399 5.1590 LDB: ============= START OF LOAD BALANCING ============== 25938.2 LDB: ============== END OF LOAD BALANCING =============== 25938.2 LDB: =============== DONE WITH MIGRATION ================ 25938.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25938.6 LDB: Largest compute 952 load 0.038320 is 12.9% of average load 0.297216 LDB: Average compute 0.010230 is 3.4% of average load 0.297216 LDB: TIME 25938.6 LOAD: AVG 0.297216 MAX 0.323501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25938.6 LOAD: AVG 0.297216 MAX 0.323501 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25938.6 LOAD: AVG 0.297216 MAX 0.313504 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25938.6 LDB: =============== DONE WITH MIGRATION ================ 25938.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43984500 -542.696 598.955 179.257 598.955 -253.832 -359.488 179.257 -359.488 -630.749 GPRESSURE: 43984500 -441.299 339.662 388.423 648.747 -328.108 -384.754 -24.3717 -131.85 -677.958 PRESSAVG: 43984500 -23.6175 -38.3698 22.8099 -38.3698 -21.779 33.423 22.8099 33.423 -16.1144 GPRESSAVG: 43984500 -24.6752 -38.0139 23.6098 -37.5203 -20.2457 33.4597 21.4608 34.0931 -15.8499 TIMING: 43984500 CPU: 25937.7, 0.00841437/step Wall: 25937.7, 0.00841437/step, 14.0602 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43984500 1882.8597 10486.6748 6865.6164 85.4583 -67730.3014 -549.5552 0.0000 0.0000 21882.2648 -27076.9825 309.2293 -48959.2474 -26907.6591 309.3582 -475.7593 -482.4549 311686.7479 -20.5036 -20.2570 WRITING COORDINATES TO DCD FILE AT STEP 43985000 WRITING COORDINATES TO RESTART FILE AT STEP 43985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43985000 -363.261 73.8904 106.542 73.8904 381.038 -66.2078 106.542 -66.2078 21.3099 GPRESSURE: 43985000 -366.613 78.4187 192.372 140.942 336.596 -101.065 282.599 -1.79675 136.813 PRESSAVG: 43985000 83.2879 13.8667 -36.6911 13.8667 19.3384 -5.03376 -36.6911 -5.03376 -19.9224 GPRESSAVG: 43985000 81.3678 12.783 -37.3735 14.2809 19.6509 -8.34173 -35.2634 -3.2382 -21.3764 TIMING: 43985000 CPU: 25941.9, 0.00835861/step Wall: 25941.9, 0.0083586/step, 13.9658 hours remaining, 3845.269531 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: 43985000 1845.1145 10506.6604 6824.9213 68.7746 -67616.4279 -709.4342 0.0000 0.0000 22015.1804 -27065.2109 311.1076 -49080.3913 -26898.7513 311.6322 13.0290 35.5988 311747.3762 27.5680 26.5474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43985000 PRESSURE: 43985500 9.47933 -100.827 -234.507 -100.827 209.037 125.11 -234.507 125.11 103.047 GPRESSURE: 43985500 65.9205 -154.605 -382.465 56.5853 135.873 75.8743 -196.602 336.838 196.153 PRESSAVG: 43985500 -39.1486 3.18715 -61.3095 3.18715 -18.853 7.29728 -61.3095 7.29728 -2.88588 GPRESSAVG: 43985500 -40.7698 3.17342 -60.1639 5.35541 -16.6375 6.49455 -63.0626 7.73013 -3.56435 TIMING: 43985500 CPU: 25946.1, 0.00835689/step Wall: 25946.1, 0.00835689/step, 13.9618 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43985500 1848.9526 10352.0426 6830.7335 89.7716 -67726.0717 -668.8835 0.0000 0.0000 22107.2684 -27166.1866 312.4090 -49273.4550 -26982.4693 310.8956 107.1878 132.6488 311133.9199 -20.2958 -20.3239 LDB: ============= START OF LOAD BALANCING ============== 25951.6 LDB: ============== END OF LOAD BALANCING =============== 25951.6 LDB: =============== DONE WITH MIGRATION ================ 25951.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25952 LDB: Largest compute 952 load 0.041708 is 14.1% of average load 0.296721 LDB: Average compute 0.010233 is 3.4% of average load 0.296721 LDB: TIME 25952 LOAD: AVG 0.296721 MAX 0.31774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25952 LOAD: AVG 0.296721 MAX 0.31774 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25952 LOAD: AVG 0.296721 MAX 0.312366 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25952 LDB: =============== DONE WITH MIGRATION ================ 25952 Info: useSync: 1 useProxySync: 0 PRESSURE: 43986000 -372.156 -145.59 237.917 -145.59 181.08 660.364 237.917 660.364 107.39 GPRESSURE: 43986000 -201.633 -394.544 68.6059 84.3335 147.357 634.901 496.724 667.316 48.9453 PRESSAVG: 43986000 -44.6338 -25.415 -43.9733 -25.415 64.6187 80.9136 -43.9733 80.9136 -3.1726 GPRESSAVG: 43986000 -44.6851 -25.2544 -43.7594 -26.0883 62.9914 81.3762 -43.2906 82.5282 -3.61511 TIMING: 43986000 CPU: 25950.2, 0.00837237/step Wall: 25950.2, 0.00837237/step, 13.9865 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43986000 1857.2568 10349.6482 6818.3599 89.7369 -67546.0705 -785.1010 0.0000 0.0000 21958.2612 -27257.9084 310.3033 -49216.1697 -27089.3447 310.7096 -27.8952 -1.7770 309828.9626 5.6041 4.8971 PRESSURE: 43986500 279.371 -382.164 352.044 -382.164 -51.1473 91.0163 352.044 91.0163 -419.393 GPRESSURE: 43986500 226.159 -242.605 411.272 -364.954 132.857 143.15 234.436 105.489 -464.154 PRESSAVG: 43986500 14.3937 28.2253 -7.23433 28.2253 -2.13889 6.69347 -7.23433 6.69347 -46.7654 GPRESSAVG: 43986500 13.8652 28.117 -5.22441 26.3813 -1.3111 8.6407 -9.57118 4.10413 -48.7155 TIMING: 43986500 CPU: 25954.4, 0.00830745/step Wall: 25954.4, 0.00830745/step, 13.8769 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43986500 1848.7508 10551.3580 6785.9555 76.3794 -67382.7651 -829.9454 0.0000 0.0000 21918.1814 -27032.0854 309.7369 -48950.2668 -26866.7352 310.4352 -63.7232 -35.0461 310710.2746 -11.5035 -12.0538 PRESSURE: 43987000 -307.416 -136.263 211.64 -136.263 -226.82 86.1213 211.64 86.1213 -506.776 GPRESSURE: 43987000 -165.805 -180.394 277.405 -48.2127 -189.74 286.328 278.365 134.466 -556.979 PRESSAVG: 43987000 0.849597 -38.6639 -37.7684 -38.6639 -0.644334 30.4941 -37.7684 30.4941 -18.9376 GPRESSAVG: 43987000 1.05358 -36.5564 -39.7075 -38.4382 -1.39155 29.6767 -36.946 33.0051 -18.3043 TIMING: 43987000 CPU: 25958.6, 0.00839702/step Wall: 25958.6, 0.00839702/step, 14.0253 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43987000 1890.5329 10320.6559 6869.7733 76.8158 -67484.6971 -748.5910 0.0000 0.0000 22034.3107 -27041.1994 311.3780 -49075.5102 -26869.2859 311.3283 -347.0042 -304.1747 310618.7805 -6.2441 -6.2141 PRESSURE: 43987500 -396.762 11.5423 152.559 11.5423 -243.133 340.117 152.559 340.117 188.001 GPRESSURE: 43987500 -294.636 30.9051 131.532 -68.0168 -232.515 369.686 236.471 149.519 154.059 PRESSAVG: 43987500 -11.1826 -63.5494 75.005 -63.5494 11.8182 -15.3549 75.005 -15.3549 0.773997 GPRESSAVG: 43987500 -12.5703 -60.5817 75.8585 -64.9919 13.2286 -17.8571 75.4873 -15.7017 -2.18912 TIMING: 43987500 CPU: 25962.8, 0.00832181/step Wall: 25962.8, 0.00832181/step, 13.8986 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43987500 1885.1119 10435.1156 6879.9109 93.6763 -67640.9493 -653.3131 0.0000 0.0000 21818.6369 -27181.8108 308.3302 -49000.4477 -27004.8056 311.0890 -150.6313 -124.3639 311374.8440 0.4699 -0.5103 LDB: ============= START OF LOAD BALANCING ============== 25965 LDB: ============== END OF LOAD BALANCING =============== 25965 LDB: =============== DONE WITH MIGRATION ================ 25965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25965.3 LDB: Largest compute 952 load 0.039384 is 13.3% of average load 0.296617 LDB: Average compute 0.010223 is 3.4% of average load 0.296617 LDB: TIME 25965.3 LOAD: AVG 0.296617 MAX 0.321907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25965.3 LOAD: AVG 0.296617 MAX 0.321907 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25965.3 LOAD: AVG 0.296617 MAX 0.312607 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25965.3 LDB: =============== DONE WITH MIGRATION ================ 25965.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43988000 -405.799 -581.332 10.4602 -581.332 -672.208 201.516 10.4602 201.516 -800.65 GPRESSURE: 43988000 -355.886 -404.648 -142.08 -340.912 -692.741 222.983 82.2399 58.4361 -780.146 PRESSAVG: 43988000 -37.516 -47.4211 12.9093 -47.4211 10.2408 16.1298 12.9093 16.1298 23.8172 GPRESSAVG: 43988000 -36.8338 -48.1732 12.5391 -48.3548 7.2655 16.3784 13.9537 17.2585 23.9851 TIMING: 43988000 CPU: 25966.9, 0.00834158/step Wall: 25966.9, 0.00834158/step, 13.9304 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43988000 1879.7689 10283.3130 6853.2322 96.5188 -67714.0099 -745.8970 0.0000 0.0000 21986.2236 -27360.8506 310.6984 -49347.0742 -27181.7293 309.7931 -626.2190 -609.5912 310461.2421 -1.1527 -1.8611 PRESSURE: 43988500 159.532 308.725 17.1575 308.725 -107.402 185.615 17.1575 185.615 -107.318 GPRESSURE: 43988500 191.056 178.004 -95.8746 402.567 -121.606 64.8876 200.807 104.302 -107.96 PRESSAVG: 43988500 52.4947 -0.723899 43.4538 -0.723899 -66.1635 33.2004 43.4538 33.2004 -41.7661 GPRESSAVG: 43988500 52.4902 -1.87946 44.397 2.60116 -65.5739 34.7619 44.9446 33.883 -40.8179 TIMING: 43988500 CPU: 25971.1, 0.00829901/step Wall: 25971.1, 0.00829901/step, 13.8582 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43988500 1899.3306 10341.2533 6866.2635 82.5880 -67575.9024 -645.8927 0.0000 0.0000 21919.6389 -27112.7207 309.7575 -49032.3597 -26932.8393 310.7017 -18.3962 -12.8365 311052.2496 -18.4783 -17.9672 PRESSURE: 43989000 160.388 63.2373 -181.391 63.2373 83.4468 316.582 -181.391 316.582 -228.164 GPRESSURE: 43989000 22.3378 98.8652 -154.681 265.095 246.722 296.622 -167.971 390.201 -209.969 PRESSAVG: 43989000 69.8599 -32.1499 24.2201 -32.1499 -62.0866 -52.7681 24.2201 -52.7681 25.4255 GPRESSAVG: 43989000 71.3152 -30.9689 23.5603 -32.875 -61.8671 -52.3421 24.109 -51.9544 24.558 TIMING: 43989000 CPU: 25975.2, 0.00830698/step Wall: 25975.2, 0.00830698/step, 13.8703 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43989000 1805.0862 10335.5531 6828.8787 94.5078 -67565.9148 -859.4859 0.0000 0.0000 22165.9064 -27195.4685 313.2376 -49361.3749 -27019.1827 310.0925 5.2235 19.6969 310597.7295 11.0663 11.3354 LDB: ============= START OF LOAD BALANCING ============== 25978.3 LDB: ============== END OF LOAD BALANCING =============== 25978.3 LDB: =============== DONE WITH MIGRATION ================ 25978.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25978.6 LDB: Largest compute 952 load 0.044688 is 15.1% of average load 0.296559 LDB: Average compute 0.010219 is 3.4% of average load 0.296559 LDB: TIME 25978.6 LOAD: AVG 0.296559 MAX 0.31989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25978.6 LOAD: AVG 0.296559 MAX 0.31989 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25978.6 LOAD: AVG 0.296559 MAX 0.312677 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25978.6 LDB: =============== DONE WITH MIGRATION ================ 25978.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43989500 -157.241 33.999 -117.712 33.999 -191.399 -155.307 -117.712 -155.307 -149.377 GPRESSURE: 43989500 109.484 62.7818 13.5967 -59.2166 -376.71 -123.952 -26.1114 -105.905 -200.012 PRESSAVG: 43989500 25.3331 18.3876 -20.3877 18.3876 -56.4928 -21.7386 -20.3877 -21.7386 -5.62446 GPRESSAVG: 43989500 24.5291 17.0307 -18.7374 19.6507 -59.5056 -20.5224 -20.8537 -23.5827 -5.2256 TIMING: 43989500 CPU: 25979.4, 0.00833684/step Wall: 25979.4, 0.00833684/step, 13.919 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43989500 1834.7239 10221.8342 6883.4931 83.0647 -67932.2806 -469.9409 0.0000 0.0000 22080.2946 -27298.8110 312.0278 -49379.1055 -27126.3733 310.6584 -166.0056 -155.7458 310148.6246 -12.2614 -13.4007 WRITING COORDINATES TO DCD FILE AT STEP 43990000 WRITING COORDINATES TO RESTART FILE AT STEP 43990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43990000 194.03 124.769 -93.9741 124.769 -126.612 8.26661 -93.9741 8.26661 138.479 GPRESSURE: 43990000 190.226 163.937 114.818 80.3526 -51.7341 40.0663 -69.9018 -168.178 46.9973 PRESSAVG: 43990000 82.1291 28.304 -1.57216 28.304 -34.0051 42.075 -1.57216 42.075 2.44291 GPRESSAVG: 43990000 79.9609 29.8762 -2.22221 26.4249 -33.8832 41.2831 -1.7501 42.5142 3.62956 TIMING: 43990000 CPU: 25983.6, 0.00836845/step Wall: 25983.6, 0.00836845/step, 13.9707 hours remaining, 3845.269531 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: 43990000 1850.9778 10363.2045 6878.6446 67.1520 -67817.3047 -683.9412 0.0000 0.0000 21974.4385 -27366.8285 310.5319 -49341.2671 -27192.9396 310.4240 68.6324 61.8296 310175.1745 16.8556 16.5691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43990000 PRESSURE: 43990500 -288.818 -182.069 -351.76 -182.069 -1164.65 169.478 -351.76 169.478 -211.488 GPRESSURE: 43990500 -343.516 -101.952 -276.558 -215.946 -1068.93 210.561 -267.627 23.351 -263.637 PRESSAVG: 43990500 -40.3128 -24.5495 -3.54326 -24.5495 30.9477 -5.82275 -3.54326 -5.82275 -14.6268 GPRESSAVG: 43990500 -38.5269 -23.5933 -3.6429 -23.2124 30.0226 -8.40095 -2.93825 -4.52858 -14.5143 TIMING: 43990500 CPU: 25987.8, 0.00836107/step Wall: 25987.8, 0.00836107/step, 13.9572 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43990500 1893.4287 10220.2999 6935.4932 77.6384 -67615.3678 -682.2795 0.0000 0.0000 21836.5498 -27334.2373 308.5833 -49170.7871 -27166.1770 309.6915 -554.9848 -558.6926 310687.6521 -7.9973 -7.6729 LDB: ============= START OF LOAD BALANCING ============== 25991.7 LDB: ============== END OF LOAD BALANCING =============== 25991.7 LDB: =============== DONE WITH MIGRATION ================ 25991.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25992 LDB: Largest compute 952 load 0.041288 is 13.9% of average load 0.296997 LDB: Average compute 0.010233 is 3.4% of average load 0.296997 LDB: TIME 25992 LOAD: AVG 0.296997 MAX 0.319911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 25992 LOAD: AVG 0.296997 MAX 0.319911 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 25992 LOAD: AVG 0.296997 MAX 0.313003 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 25992 LDB: =============== DONE WITH MIGRATION ================ 25992 Info: useSync: 1 useProxySync: 0 PRESSURE: 43991000 179.578 185.514 34.1128 185.514 288.443 -174.381 34.1128 -174.381 -437.029 GPRESSURE: 43991000 247.762 194.273 -26.8071 206.755 340.576 -102.071 -16.1721 -64.8858 -441.311 PRESSAVG: 43991000 -75.2791 32.3664 -20.7644 32.3664 -42.0053 2.84347 -20.7644 2.84347 -6.2374 GPRESSAVG: 43991000 -75.3572 34.5959 -21.4025 32.3721 -42.1853 3.18417 -20.984 1.60015 -3.73808 TIMING: 43991000 CPU: 25991.9, 0.00837472/step Wall: 25991.9, 0.00837472/step, 13.9788 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43991000 1911.5689 10259.7009 6895.1338 80.6572 -67731.7020 -670.2444 0.0000 0.0000 22108.9617 -27145.9238 312.4329 -49254.8856 -26984.4057 309.5450 10.3308 49.0088 311125.5027 -41.1739 -40.4269 PRESSURE: 43991500 374.314 -333.008 -391.224 -333.008 -8.24041 231.527 -391.224 231.527 -717.974 GPRESSURE: 43991500 560.16 -243.966 -292.315 -109.735 -246.131 282.375 -264.594 413.278 -658.237 PRESSAVG: 43991500 24.7411 22.8918 23.5205 22.8918 -42.3034 19.3609 23.5205 19.3609 -6.50121 GPRESSAVG: 43991500 23.4865 22.4808 23.7019 22.6123 -41.1805 21.1557 22.9658 19.3345 -8.05569 TIMING: 43991500 CPU: 25996.1, 0.00830476/step Wall: 25996.1, 0.00830476/step, 13.8609 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43991500 1898.1666 10292.2864 6891.5279 82.3845 -67832.7879 -744.5598 0.0000 0.0000 22039.4919 -27373.4904 311.4512 -49412.9822 -27198.5245 310.7833 -117.3003 -114.7360 309520.7286 -8.0212 -8.5832 PRESSURE: 43992000 486.25 78.1296 222.118 78.1296 -266.328 -330.509 222.118 -330.509 -651.511 GPRESSURE: 43992000 509.695 175.97 32.2154 54.7477 -237.969 -224.034 40.2469 -488.655 -651.08 PRESSAVG: 43992000 15.3011 25.5587 -11.2974 25.5587 -34.3581 -22.4878 -11.2974 -22.4878 -22.8596 GPRESSAVG: 43992000 14.1255 27.9535 -10.7958 22.612 -33.2588 -23.9112 -12.0948 -23.2739 -23.0429 TIMING: 43992000 CPU: 26000.3, 0.00830318/step Wall: 26000.3, 0.00830318/step, 13.8571 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43992000 1861.7630 10423.2384 6891.9544 82.9295 -67666.3759 -852.0870 0.0000 0.0000 22106.6629 -27151.9146 312.4004 -49258.5775 -26984.2671 310.5854 -143.8628 -126.4516 309725.2863 -13.9722 -14.0587 LDB: ============= START OF LOAD BALANCING ============== 26005 LDB: ============== END OF LOAD BALANCING =============== 26005 LDB: =============== DONE WITH MIGRATION ================ 26005 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26005.3 LDB: Largest compute 952 load 0.043606 is 14.7% of average load 0.296448 LDB: Average compute 0.010248 is 3.5% of average load 0.296448 LDB: TIME 26005.3 LOAD: AVG 0.296448 MAX 0.321717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26005.3 LOAD: AVG 0.296448 MAX 0.321717 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26005.3 LOAD: AVG 0.296448 MAX 0.312419 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26005.3 LDB: =============== DONE WITH MIGRATION ================ 26005.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43992500 436.483 -185.211 -230.884 -185.211 413.424 17.0554 -230.884 17.0554 601.895 GPRESSURE: 43992500 399.453 -199.175 -235.286 -66.84 596.698 -95.5604 -362.035 -90.9222 511.104 PRESSAVG: 43992500 38.3893 32.2765 16.5044 32.2765 0.205703 -8.37397 16.5044 -8.37397 -7.54044 GPRESSAVG: 43992500 37.7422 30.445 16.0471 32.5356 -0.772504 -8.55152 16.5763 -10.6405 -6.06244 TIMING: 43992500 CPU: 26004.4, 0.00838782/step Wall: 26004.4, 0.00838782/step, 13.9972 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43992500 1881.2249 10452.2217 6760.9625 86.7059 -67659.8443 -795.9436 0.0000 0.0000 21962.5164 -27312.1565 310.3634 -49274.6729 -27139.7693 310.9066 483.9339 502.4182 309459.5433 10.3515 10.3024 PRESSURE: 43993000 40.0752 -362.164 195.999 -362.164 -146.925 10.6911 195.999 10.6911 486.154 GPRESSURE: 43993000 2.52164 -319.208 185.891 -403.245 31.4117 75.3309 82.2939 -132.66 417.075 PRESSAVG: 43993000 -37.996 -30.2803 21.7416 -30.2803 14.4883 -27.1144 21.7416 -27.1144 2.17204 GPRESSAVG: 43993000 -38.1792 -31.9628 22.376 -30.5697 13.8756 -29.0295 21.8509 -26.871 2.1746 TIMING: 43993000 CPU: 26008.6, 0.00837814/step Wall: 26008.6, 0.00837814/step, 13.9799 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43993000 1923.1257 10419.5431 6892.9066 94.7784 -67678.5490 -838.8078 0.0000 0.0000 21811.7644 -27375.2385 308.2331 -49187.0028 -27198.6343 310.6779 126.4348 150.3363 310449.3274 -7.1119 -7.3763 PRESSURE: 43993500 -834.79 123.181 333.812 123.181 -530.295 -166.168 333.812 -166.168 -137.615 GPRESSURE: 43993500 -675.222 224.724 314.255 90.6306 -631.756 -191.411 302.929 -214.062 -88.0955 PRESSAVG: 43993500 2.88741 -49.4586 36.4895 -49.4586 -25.8389 -52.1868 36.4895 -52.1868 2.85899 GPRESSAVG: 43993500 1.96318 -49.2132 38.2552 -51.6312 -26.8069 -51.5701 36.5074 -49.1716 4.04586 TIMING: 43993500 CPU: 26012.8, 0.00833989/step Wall: 26012.8, 0.00833989/step, 13.9149 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43993500 1837.4369 10330.5010 6844.7520 70.8688 -67544.8734 -878.6020 0.0000 0.0000 21719.3952 -27620.5216 306.9277 -49339.9168 -27457.5378 308.3608 -500.8999 -465.0245 310234.6720 -6.6975 -6.9326 LDB: ============= START OF LOAD BALANCING ============== 26018.4 LDB: ============== END OF LOAD BALANCING =============== 26018.4 LDB: =============== DONE WITH MIGRATION ================ 26018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26018.7 LDB: Largest compute 952 load 0.040118 is 13.5% of average load 0.296281 LDB: Average compute 0.010236 is 3.5% of average load 0.296281 LDB: TIME 26018.7 LOAD: AVG 0.296281 MAX 0.317905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26018.7 LOAD: AVG 0.296281 MAX 0.317905 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26018.7 LOAD: AVG 0.296281 MAX 0.312068 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26018.7 LDB: =============== DONE WITH MIGRATION ================ 26018.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43994000 -358.417 -35.5274 98.6475 -35.5274 -428.823 15.9823 98.6475 15.9823 300.409 GPRESSURE: 43994000 -225.745 -77.7896 169.478 -100.998 -427.091 67.8607 -33.4397 52.2457 228.518 PRESSAVG: 43994000 -5.08431 -14.7343 -5.89528 -14.7343 40.2582 12.8968 -5.89528 12.8968 16.0714 GPRESSAVG: 43994000 -6.21915 -13.9403 -5.98149 -15.0815 43.5981 13.7039 -3.74542 9.65923 12.2136 TIMING: 43994000 CPU: 26017, 0.00841826/step Wall: 26017, 0.00841826/step, 14.0445 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43994000 1816.4493 10351.0998 6863.1062 79.0370 -67386.6058 -861.1943 0.0000 0.0000 22049.4326 -27088.6751 311.5917 -49138.1078 -26919.8953 308.8871 -162.2771 -141.4393 310548.5588 17.0817 16.5309 PRESSURE: 43994500 3.17128 155.231 13.7821 155.231 109.475 148.419 13.7821 148.419 298.6 GPRESSURE: 43994500 135 214.168 18.9714 -142.651 128.438 138.472 -101.657 42.1934 225.7 PRESSAVG: 43994500 25.7644 20.7229 -5.58185 20.7229 -22.2158 31.3555 -5.58185 31.3555 39.5422 GPRESSAVG: 43994500 25.1314 19.3721 -6.83581 21.2 -23.6762 32.3525 -3.61507 32.5645 39.596 TIMING: 43994500 CPU: 26021.2, 0.00835746/step Wall: 26021.2, 0.00835746/step, 13.9419 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43994500 1876.4085 10235.2192 6879.9762 76.8503 -67801.6513 -484.5936 0.0000 0.0000 22043.3196 -27174.4710 311.5053 -49217.7906 -27009.4289 309.6053 137.0820 163.0462 311077.2701 14.3636 13.6837 WRITING COORDINATES TO DCD FILE AT STEP 43995000 WRITING COORDINATES TO RESTART FILE AT STEP 43995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43995000 -285.354 234.95 -222.277 234.95 90.8006 -150.882 -222.277 -150.882 172.717 GPRESSURE: 43995000 -265.354 206.269 -56.5909 343.302 186.323 71.7925 -411.506 -101.33 178.192 PRESSAVG: 43995000 8.94664 15.3937 3.11542 15.3937 -34.4355 -18.3708 3.11542 -18.3708 4.38046 GPRESSAVG: 43995000 8.01012 16.8011 1.9888 15.3683 -32.7855 -17.9424 2.49562 -19.7687 3.19101 TIMING: 43995000 CPU: 26025.4, 0.00836889/step Wall: 26025.4, 0.00836889/step, 13.9598 hours remaining, 3845.269531 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: 43995000 1885.6825 10304.1740 6855.6295 79.8347 -67944.6213 -364.8547 0.0000 0.0000 21965.4147 -27218.7407 310.4044 -49184.1554 -27046.5239 310.9997 -7.2789 33.0536 311591.4723 -7.0361 -7.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43995000 PRESSURE: 43995500 -391.877 -165.005 190.51 -165.005 -618.05 234.557 190.51 234.557 -824.062 GPRESSURE: 43995500 -420.288 55.1038 181.853 -149.475 -555.218 260.353 41.4833 183.804 -825.476 PRESSAVG: 43995500 38.2719 22.8428 29.2046 22.8428 37.8788 -9.0923 29.2046 -9.0923 15.6377 GPRESSAVG: 43995500 37.2644 19.7683 30.6343 22.6847 38.1056 -7.98779 29.3918 -8.82417 16.3029 TIMING: 43995500 CPU: 26029.6, 0.00835199/step Wall: 26029.6, 0.00835199/step, 13.9304 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43995500 1896.7801 10352.9978 6947.4132 74.8832 -67459.6814 -853.1848 0.0000 0.0000 22004.4726 -27036.3193 310.9563 -49040.7919 -26870.8035 310.1776 -611.3300 -600.3270 312044.7507 30.5961 30.5576 LDB: ============= START OF LOAD BALANCING ============== 26031.8 LDB: ============== END OF LOAD BALANCING =============== 26031.8 LDB: =============== DONE WITH MIGRATION ================ 26031.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26032.1 LDB: Largest compute 952 load 0.041692 is 14.1% of average load 0.294738 LDB: Average compute 0.010164 is 3.4% of average load 0.294738 LDB: TIME 26032.1 LOAD: AVG 0.294738 MAX 0.32466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26032.1 LOAD: AVG 0.294738 MAX 0.32466 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26032.1 LOAD: AVG 0.294738 MAX 0.310835 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26032.1 LDB: =============== DONE WITH MIGRATION ================ 26032.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43996000 178.987 -287.724 -103.184 -287.724 -147.13 -382.749 -103.184 -382.749 -138.108 GPRESSURE: 43996000 205.291 -290.599 -67.5658 -196.676 -61.3713 -445.907 -86.9131 -378.691 -123.93 PRESSAVG: 43996000 45.1032 -36.6491 -13.7986 -36.6491 -89.9298 -15.1589 -13.7986 -15.1589 13.6042 GPRESSAVG: 43996000 45.4536 -36.2012 -12.6631 -35.6833 -89.9303 -15.332 -13.4208 -14.8553 12.1372 TIMING: 43996000 CPU: 26033.7, 0.00832036/step Wall: 26033.7, 0.00832036/step, 13.8765 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43996000 1862.6031 10420.8150 6903.5992 83.2333 -67841.0655 -582.7705 0.0000 0.0000 21965.1204 -27188.4650 310.4002 -49153.5854 -27024.7982 310.9896 -35.4173 6.6633 311645.5733 -10.4075 -10.7798 PRESSURE: 43996500 -750.887 -126.129 -34.2043 -126.129 -344.685 102.942 -34.2043 102.942 246.665 GPRESSURE: 43996500 -605.219 -221.602 53.5808 -18.709 -344.656 26.1878 100.73 -26.1834 129.06 PRESSAVG: 43996500 43.102 -33.3732 -26.925 -33.3732 -53.8909 9.69147 -26.925 9.69147 -5.21029 GPRESSAVG: 43996500 42.408 -33.6274 -27.9643 -35.9756 -53.7999 10.8627 -26.9937 9.36936 -6.1147 TIMING: 43996500 CPU: 26037.9, 0.00831261/step Wall: 26037.9, 0.00831261/step, 13.8624 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43996500 1898.4778 10482.0261 6879.2236 80.2365 -67698.5889 -676.8473 0.0000 0.0000 21917.0136 -27118.4585 309.7204 -49035.4721 -26944.2968 310.9304 -282.9689 -273.6049 312202.3818 -5.3331 -5.8355 PRESSURE: 43997000 293.415 -371.445 -127.718 -371.445 -225.758 -108.105 -127.718 -108.105 -42.3136 GPRESSURE: 43997000 125.863 -335.074 -128.264 -422.544 -135.714 52.2611 -165.487 -140.38 88.2526 PRESSAVG: 43997000 -1.0383 18.4203 45.6326 18.4203 -8.57473 -21.8205 45.6326 -21.8205 -10.9242 GPRESSAVG: 43997000 -2.22905 18.2601 44.1674 19.6827 -8.53825 -20.8101 47.2551 -20.0264 -10.8474 TIMING: 43997000 CPU: 26042, 0.00832197/step Wall: 26042, 0.00832197/step, 13.8769 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43997000 1919.1298 10313.6422 6924.6953 100.4261 -67714.8789 -697.7779 0.0000 0.0000 21682.5163 -27472.2471 306.4066 -49154.7634 -27318.6967 309.3862 8.4478 26.1341 311623.9055 -6.8457 -7.2049 LDB: ============= START OF LOAD BALANCING ============== 26045.1 LDB: ============== END OF LOAD BALANCING =============== 26045.1 LDB: =============== DONE WITH MIGRATION ================ 26045.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26045.4 LDB: Largest compute 952 load 0.042922 is 14.5% of average load 0.295963 LDB: Average compute 0.010201 is 3.4% of average load 0.295963 LDB: TIME 26045.4 LOAD: AVG 0.295963 MAX 0.319913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26045.4 LOAD: AVG 0.295963 MAX 0.319913 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26045.4 LOAD: AVG 0.295963 MAX 0.311544 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26045.4 LDB: =============== DONE WITH MIGRATION ================ 26045.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43997500 294.56 73.3888 -113.104 73.3888 489.305 11.3551 -113.104 11.3551 224.365 GPRESSURE: 43997500 334.544 -21.7899 4.79429 -43.5046 422.079 104.608 -110.987 -20.7716 243.557 PRESSAVG: 43997500 39.7206 33.3049 10.6979 33.3049 -35.8477 21.0583 10.6979 21.0583 -32.7143 GPRESSAVG: 43997500 40.7058 32.7054 11.6646 33.7289 -36.936 21.5466 10.6582 20.262 -32.7981 TIMING: 43997500 CPU: 26046.2, 0.00840867/step Wall: 26046.2, 0.00840867/step, 14.0203 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43997500 1889.3236 10261.7198 6885.1363 89.3396 -68069.3886 -437.7514 0.0000 0.0000 21976.9747 -27404.6461 310.5677 -49381.6208 -27224.7765 308.7923 336.0766 333.3933 311739.6767 -9.6138 -9.6761 PRESSURE: 43998000 374.945 43.8288 -69.7845 43.8288 92.1324 -237.991 -69.7845 -237.991 -6.53122 GPRESSURE: 43998000 322.197 -54.7489 50.8633 253.945 163.754 -140.548 -115.416 -250.81 102.876 PRESSAVG: 43998000 11.2472 -7.89801 38.1212 -7.89801 -82.2161 44.9086 38.1212 44.9086 32.6016 GPRESSAVG: 43998000 12.2827 -10.7536 37.8699 -7.1449 -83.1777 44.6829 39.5268 43.9638 32.9182 TIMING: 43998000 CPU: 26050.4, 0.00839995/step Wall: 26050.4, 0.00839995/step, 14.0046 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43998000 1876.0511 10366.0259 6875.7614 77.4598 -67823.1199 -459.3334 0.0000 0.0000 21985.1549 -27102.0002 310.6833 -49087.1551 -26931.2093 309.7549 153.5155 196.2758 311511.3572 -12.7891 -12.6589 PRESSURE: 43998500 1027.13 248.422 -141.732 248.422 660.9 137.092 -141.732 137.092 118.03 GPRESSURE: 43998500 933.807 311.86 -116.192 263.837 614.895 250.873 -87.9219 31.8061 301.539 PRESSAVG: 43998500 3.72985 35.4041 32.4041 35.4041 -42.5464 -75.3552 32.4041 -75.3552 -35.2485 GPRESSAVG: 43998500 4.24798 35.5365 32.0049 32.6932 -42.0007 -75.4909 32.2927 -74.8119 -36.8684 TIMING: 43998500 CPU: 26054.6, 0.00835567/step Wall: 26054.6, 0.00835567/step, 13.9296 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43998500 1884.6947 10311.5456 6916.0457 82.2647 -67731.8743 -636.1525 0.0000 0.0000 21847.3289 -27326.1473 308.7356 -49173.4762 -27158.8549 310.6688 602.0188 616.7469 311553.3375 -24.6884 -24.8737 LDB: ============= START OF LOAD BALANCING ============== 26058.5 LDB: ============== END OF LOAD BALANCING =============== 26058.5 LDB: =============== DONE WITH MIGRATION ================ 26058.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26058.8 LDB: Largest compute 754 load 0.039880 is 13.5% of average load 0.295865 LDB: Average compute 0.010209 is 3.5% of average load 0.295865 LDB: TIME 26058.8 LOAD: AVG 0.295865 MAX 0.316594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26058.8 LOAD: AVG 0.295865 MAX 0.316594 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26058.8 LOAD: AVG 0.295865 MAX 0.31208 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26058.9 LDB: =============== DONE WITH MIGRATION ================ 26058.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43999000 390.852 -350.524 70.5726 -350.524 294.226 -313.074 70.5726 -313.074 -107.727 GPRESSURE: 43999000 347.585 -180.223 -13.9816 -240.037 244.95 -198.701 138.299 -330.093 19.8027 PRESSAVG: 43999000 0.893573 -0.632976 21.9475 -0.632976 -58.1786 -58.3019 21.9475 -58.3019 16.277 GPRESSAVG: 43999000 -0.0780876 -2.55636 22.2087 1.26466 -57.8944 -57.0452 20.2115 -56.9649 16.6745 TIMING: 43999000 CPU: 26058.8, 0.00834929/step Wall: 26058.8, 0.00834929/step, 13.9178 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43999000 1886.3211 10401.9957 6856.8451 94.8510 -67727.7043 -554.8135 0.0000 0.0000 21687.1503 -27355.3545 306.4721 -49042.5049 -27191.3865 309.6731 192.4500 204.1126 312016.9002 -13.6693 -13.7660 PRESSURE: 43999500 209.513 -345.874 73.3101 -345.874 924.495 168.325 73.3101 168.325 -240.65 GPRESSURE: 43999500 443.219 -371.984 24.6827 -100.293 721.74 177.643 233.12 254.393 -154.561 PRESSAVG: 43999500 33.0366 -8.57897 16.922 -8.57897 -35.287 72.8185 16.922 72.8185 11.7291 GPRESSAVG: 43999500 34.5628 -9.35104 17.2611 -8.99046 -39.7566 73.1281 17.9682 72.6003 12.3194 TIMING: 43999500 CPU: 26062.9, 0.00829146/step Wall: 26062.9, 0.00829146/step, 13.8203 hours remaining, 3845.269531 MB of memory in use. ENERGY: 43999500 1862.5468 10374.3845 6895.6811 90.0227 -67738.7108 -604.2432 0.0000 0.0000 21898.9515 -27221.3675 309.4651 -49120.3190 -27048.2810 310.3015 297.7858 336.7994 311687.4472 3.1596 2.3752 WRITING COORDINATES TO DCD FILE AT STEP 44000000 WRITING COORDINATES TO RESTART FILE AT STEP 44000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000000 232.273 -15.6953 -473.465 -15.6953 129.245 217.5 -473.465 217.5 -166.634 GPRESSURE: 44000000 297.614 -71.8035 -471.858 -21.7765 256.182 130.671 -517.59 255.303 -251.999 PRESSAVG: 44000000 -63.2958 -16.0814 9.36597 -16.0814 -24.364 24.9112 9.36597 24.9112 1.36943 GPRESSAVG: 44000000 -62.7669 -15.7223 9.2938 -13.5112 -24.5098 24.3828 11.8239 22.0835 -0.0475916 TIMING: 44000000 CPU: 26067.1, 0.00834453/step Wall: 26067.1, 0.00834453/step, 13.9075 hours remaining, 3845.269531 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: 44000000 1890.6685 10445.3895 6868.3945 79.5700 -67643.1596 -689.7378 0.0000 0.0000 21944.5475 -27104.3274 310.1095 -49048.8749 -26936.5889 310.2734 64.9613 100.5988 311675.4728 -28.7635 -29.1081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000000 LDB: ============= START OF LOAD BALANCING ============== 26071.9 LDB: ============== END OF LOAD BALANCING =============== 26071.9 LDB: =============== DONE WITH MIGRATION ================ 26071.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26072.2 LDB: Largest compute 952 load 0.046103 is 15.5% of average load 0.296881 LDB: Average compute 0.010215 is 3.4% of average load 0.296881 LDB: TIME 26072.2 LOAD: AVG 0.296881 MAX 0.31973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26072.2 LOAD: AVG 0.296881 MAX 0.31973 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26072.2 LOAD: AVG 0.296881 MAX 0.313094 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26072.2 LDB: =============== DONE WITH MIGRATION ================ 26072.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44000500 -464.72 293.194 36.7413 293.194 197.24 -48.7046 36.7413 -48.7046 231.04 GPRESSURE: 44000500 -393.655 113.917 -27.8639 234.098 204.962 -70.7107 190.349 -131.79 212.621 PRESSAVG: 44000500 45.1227 -46.3901 27.8721 -46.3901 33.8959 -6.20306 27.8721 -6.20306 -17.2351 GPRESSAVG: 44000500 44.1478 -45.1476 29.1228 -45.3073 35.2731 -7.00866 26.1148 -5.61025 -15.7091 TIMING: 44000500 CPU: 26071.3, 0.00844453/step Wall: 26071.3, 0.00844453/step, 14.073 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44000500 1899.8253 10391.3267 6885.5959 89.2515 -67561.5967 -762.3832 0.0000 0.0000 22004.1232 -27053.8573 310.9514 -49057.9805 -26870.2133 311.2056 -12.1465 7.9762 311636.6515 20.5945 21.2372 PRESSURE: 44001000 43.9854 -104.883 164.909 -104.883 602.677 -225.858 164.909 -225.858 -134.086 GPRESSURE: 44001000 -72.8931 -190.671 254.024 -81.8189 595.879 1.43773 209.289 -51.0164 5.19499 PRESSAVG: 44001000 -74.6565 57.5474 27.1586 57.5474 71.3447 11.28 27.1586 11.28 12.2715 GPRESSAVG: 44001000 -73.2636 56.7704 27.0676 59.2455 71.6288 11.5331 27.7341 12.1623 11.384 TIMING: 44001000 CPU: 26075.5, 0.00832115/step Wall: 26075.5, 0.00832115/step, 13.8663 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44001000 1831.0501 10422.7538 6905.2601 86.2898 -67910.1967 -398.2558 0.0000 0.0000 22113.1073 -26949.9914 312.4915 -49063.0987 -26784.4376 311.3406 170.8586 176.0604 312030.6957 2.9866 3.2497 PRESSURE: 44001500 15.4289 166.095 205.143 166.095 414.391 -138.433 205.143 -138.433 -269.476 GPRESSURE: 44001500 155.96 113.243 310.397 233.295 298.689 -218.586 0.380744 -147.736 -341.351 PRESSAVG: 44001500 -42.5023 44.2243 27.1894 44.2243 43.6502 10.9055 27.1894 10.9055 -10.6551 GPRESSAVG: 44001500 -45.0305 44.518 27.5742 42.5094 44.0672 10.1209 24.84 12.957 -8.53119 TIMING: 44001500 CPU: 26079.6, 0.00830563/step Wall: 26079.6, 0.00830563/step, 13.8392 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44001500 1902.8661 10492.5695 6885.6824 75.7811 -67785.7337 -658.9992 0.0000 0.0000 21755.8233 -27332.0105 307.4425 -49087.8338 -27169.8146 311.5255 53.4481 37.7663 311966.6454 -3.1691 -3.1648 LDB: ============= START OF LOAD BALANCING ============== 26085.2 LDB: ============== END OF LOAD BALANCING =============== 26085.2 LDB: =============== DONE WITH MIGRATION ================ 26085.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26085.6 LDB: Largest compute 952 load 0.040912 is 13.8% of average load 0.296788 LDB: Average compute 0.010232 is 3.4% of average load 0.296788 LDB: TIME 26085.6 LOAD: AVG 0.296788 MAX 0.315333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26085.6 LOAD: AVG 0.296788 MAX 0.315333 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26085.6 LOAD: AVG 0.296788 MAX 0.313015 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26085.6 LDB: =============== DONE WITH MIGRATION ================ 26085.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44002000 518.439 414.165 -61.1756 414.165 -122.233 -514.801 -61.1756 -514.801 -475.268 GPRESSURE: 44002000 400.953 485.239 -20.9955 532.466 48.9333 -348.746 -100.263 -612.599 -443.767 PRESSAVG: 44002000 57.0669 56.5395 34.0486 56.5395 15.6359 29.5299 34.0486 29.5299 -2.50304 GPRESSAVG: 44002000 58.477 57.9264 37.0695 54.569 15.0917 28.3513 35.0743 30.1603 -4.51669 TIMING: 44002000 CPU: 26083.8, 0.00839853/step Wall: 26083.8, 0.00839853/step, 13.9929 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44002000 1891.5663 10336.5295 6809.5909 78.4322 -67823.7037 -595.2156 0.0000 0.0000 22105.1553 -27197.6451 312.3791 -49302.8005 -27023.1306 310.7438 -26.3539 2.0396 310360.4548 23.3999 23.0173 PRESSURE: 44002500 718.127 -81.3627 -302.834 -81.3627 -387.259 151.718 -302.834 151.718 757.223 GPRESSURE: 44002500 687.292 -100.748 -241.748 -133.173 -178.912 245.336 -322.989 293.359 680.341 PRESSAVG: 44002500 -16.3376 35.2011 55.6869 35.2011 3.06499 -75.6418 55.6869 -75.6418 7.8636 GPRESSAVG: 44002500 -16.4738 34.7506 53.7339 35.0523 3.79456 -73.3536 53.0674 -74.1589 11.1416 TIMING: 44002500 CPU: 26088, 0.00833469/step Wall: 26088, 0.00833469/step, 13.8854 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44002500 1844.6443 10286.9991 6867.7690 76.8408 -67604.3906 -569.1707 0.0000 0.0000 22171.1978 -26926.1103 313.3124 -49097.3081 -26752.0994 311.3921 362.6969 396.2403 310848.3482 -1.8030 -0.5126 PRESSURE: 44003000 699.819 14.4071 -31.6928 14.4071 536.633 -609.188 -31.6928 -609.188 547.552 GPRESSURE: 44003000 595.447 63.0571 11.9947 -49.4575 598.961 -513.987 -86.7558 -392.594 584.776 PRESSAVG: 44003000 -16.079 15.5081 31.8967 15.5081 77.7078 -55.0117 31.8967 -55.0117 5.49021 GPRESSAVG: 44003000 -15.8187 14.8336 31.7642 17.9015 79.0119 -54.1092 33.5489 -56.4942 5.3637 TIMING: 44003000 CPU: 26092.2, 0.00829991/step Wall: 26092.2, 0.00829991/step, 13.8263 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44003000 1774.7065 10260.5850 6857.3705 94.2206 -67809.9381 -411.2315 0.0000 0.0000 21981.3354 -27252.9516 310.6293 -49234.2870 -27085.0559 310.7628 594.6681 593.0611 312196.5022 22.3730 22.8523 PRESSURE: 44003500 -30.6973 -36.2089 206.819 -36.2089 -311.448 96.4051 206.819 96.4051 -457.691 GPRESSURE: 44003500 -131.473 182.731 59.7862 45.2118 -301.761 134.931 287.072 -68.6545 -271.511 PRESSAVG: 44003500 -11.7653 3.91009 -29.6731 3.91009 -4.54273 -63.8281 -29.6731 -63.8281 -9.23325 GPRESSAVG: 44003500 -10.7965 3.25788 -31.1681 5.11496 -5.05635 -63.2602 -31.0044 -64.9182 -8.49157 TIMING: 44003500 CPU: 26096.3, 0.00832533/step Wall: 26096.3, 0.00832533/step, 13.8675 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44003500 1910.6137 10397.2206 6900.8290 90.7238 -67401.3269 -715.6728 0.0000 0.0000 22061.5387 -26756.0739 311.7627 -48817.6126 -26578.8228 312.0087 -266.6122 -234.9151 312210.7757 -8.5138 -8.1148 LDB: ============= START OF LOAD BALANCING ============== 26098.6 LDB: ============== END OF LOAD BALANCING =============== 26098.6 LDB: =============== DONE WITH MIGRATION ================ 26098.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26098.9 LDB: Largest compute 952 load 0.040716 is 13.7% of average load 0.296767 LDB: Average compute 0.010200 is 3.4% of average load 0.296767 LDB: TIME 26098.9 LOAD: AVG 0.296767 MAX 0.31847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26098.9 LOAD: AVG 0.296767 MAX 0.31847 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26098.9 LOAD: AVG 0.296767 MAX 0.312855 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26098.9 LDB: =============== DONE WITH MIGRATION ================ 26098.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44004000 -281.919 -85.688 79.636 -85.688 620.213 -96.2806 79.636 -96.2806 82.1615 GPRESSURE: 44004000 -145.785 -184.05 97.9403 19.2559 488.434 -144.209 -49.6348 -276.05 123.747 PRESSAVG: 44004000 -20.517 8.41599 41.1248 8.41599 28.9225 -56.0153 41.1248 -56.0153 -2.67575 GPRESSAVG: 44004000 -18.2239 10.4567 41.7053 9.31092 29.5318 -58.5644 42.8442 -53.6706 -3.3287 TIMING: 44004000 CPU: 26100.5, 0.00845889/step Wall: 26100.5, 0.00845889/step, 14.0888 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44004000 1872.5341 10335.4982 6911.5117 84.2435 -67689.4959 -508.4965 0.0000 0.0000 22060.6514 -26933.5535 311.7502 -48994.2049 -26758.9523 311.7475 140.1519 155.4655 311641.9481 1.9099 2.6597 PRESSURE: 44004500 -570.486 -574.786 -84.6953 -574.786 385.215 79.7968 -84.6953 79.7968 -421.505 GPRESSURE: 44004500 -449.013 -481.889 -18.2398 -349.651 320.166 62.5093 67.1837 147.89 -424.419 PRESSAVG: 44004500 -87.8062 78.4307 35.3714 78.4307 44.0671 -25.3621 35.3714 -25.3621 -7.11049 GPRESSAVG: 44004500 -87.0119 78.4871 36.4704 77.6623 43.2432 -23.8781 32.3995 -25.8918 -6.77722 TIMING: 44004500 CPU: 26104.8, 0.00842907/step Wall: 26104.8, 0.00842907/step, 14.0379 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44004500 1871.8038 10369.4769 6853.6771 74.0714 -67538.9877 -520.2583 0.0000 0.0000 22065.0267 -26825.1901 311.8120 -48890.2168 -26649.9519 312.5932 -202.2585 -184.4221 311141.1838 -16.9499 -16.8486 WRITING COORDINATES TO DCD FILE AT STEP 44005000 WRITING COORDINATES TO RESTART FILE AT STEP 44005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44005000 -227.823 237.474 106.39 237.474 -490.604 -124.187 106.39 -124.187 59.2212 GPRESSURE: 44005000 -155.442 81.5649 322.834 133.966 -518.48 -35.6839 82.4405 192.392 6.27544 PRESSAVG: 44005000 -20.8889 -59.5113 17.5312 -59.5113 76.1335 -88.5827 17.5312 -88.5827 -5.50151 GPRESSAVG: 44005000 -22.8233 -59.9905 16.5469 -60.1918 76.893 -88.2182 19.6436 -86.6448 -7.46363 TIMING: 44005000 CPU: 26109, 0.00843945/step Wall: 26109, 0.00843945/step, 14.054 hours remaining, 3845.269531 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: 44005000 1893.7808 10391.6649 6879.9210 80.0175 -67678.4377 -636.5431 0.0000 0.0000 22080.3443 -26989.2524 312.0285 -49069.5967 -26816.2617 311.8410 -219.7353 -222.5488 311653.0845 16.5810 15.5354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44005000 LDB: ============= START OF LOAD BALANCING ============== 26112.1 LDB: ============== END OF LOAD BALANCING =============== 26112.1 LDB: =============== DONE WITH MIGRATION ================ 26112.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26112.4 LDB: Largest compute 952 load 0.039827 is 13.4% of average load 0.297658 LDB: Average compute 0.010236 is 3.4% of average load 0.297658 LDB: TIME 26112.4 LOAD: AVG 0.297658 MAX 0.31599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26112.4 LOAD: AVG 0.297658 MAX 0.31599 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26112.4 LOAD: AVG 0.297658 MAX 0.313958 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26112.4 LDB: =============== DONE WITH MIGRATION ================ 26112.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44005500 67.8732 -163.657 371.888 -163.657 -86.0133 -127.136 371.888 -127.136 -395.133 GPRESSURE: 44005500 219.13 -102.885 443.159 -209.28 -155.503 -228.779 262.331 -35.4049 -400.48 PRESSAVG: 44005500 -18.1943 -7.64075 -1.6072 -7.64075 -24.5844 -11.9055 -1.6072 -11.9055 -13.1372 GPRESSAVG: 44005500 -16.633 -5.53163 -2.31312 -8.32904 -24.8652 -11.9443 0.323581 -12.4932 -10.4719 TIMING: 44005500 CPU: 26113.2, 0.00842259/step Wall: 26113.2, 0.00842259/step, 14.0248 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44005500 1895.9684 10347.4489 6826.6959 84.6017 -67716.8853 -535.0743 0.0000 0.0000 22037.8096 -27059.4350 311.4274 -49097.2447 -26886.2916 312.3812 -137.7578 -112.2843 311214.2223 -18.6387 -17.3234 PRESSURE: 44006000 118.745 186.96 332.632 186.96 165.56 -69.4479 332.632 -69.4479 -44.7706 GPRESSURE: 44006000 14.2357 246.498 429.206 16.1956 94.2001 53.3597 412.838 21.7465 180.896 PRESSAVG: 44006000 -59.0842 32.2152 10.7636 32.2152 20.9211 -46.4666 10.7636 -46.4666 -4.62554 GPRESSAVG: 44006000 -57.9471 32.0867 11.71 31.4202 21.5363 -46.0493 8.32332 -47.2623 -4.63486 TIMING: 44006000 CPU: 26117.4, 0.00836376/step Wall: 26117.4, 0.00836376/step, 13.9257 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44006000 1911.0271 10292.6354 6896.5900 80.4329 -67634.6642 -602.0716 0.0000 0.0000 22239.0873 -26816.9630 314.2718 -49056.0503 -26634.6990 312.4331 79.8448 96.4438 311575.0442 -14.2629 -13.6819 PRESSURE: 44006500 -371.864 -175.332 66.9042 -175.332 191.993 54.7384 66.9042 54.7384 624.77 GPRESSURE: 44006500 -353.636 -100.571 113.836 -283.341 196.271 -62.4163 232.459 -39.4253 629.498 PRESSAVG: 44006500 -31.497 20.7901 26.1953 20.7901 80.5124 -57.1032 26.1953 -57.1032 -1.32921 GPRESSAVG: 44006500 -31.8562 21.5473 27.7012 23.9524 80.5923 -54.1036 26.817 -57.8422 -2.60071 TIMING: 44006500 CPU: 26121.6, 0.0084097/step Wall: 26121.6, 0.0084097/step, 14.001 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44006500 1868.1180 10308.4405 6907.7724 80.3523 -67590.7910 -653.6829 0.0000 0.0000 21689.9576 -27389.8331 306.5117 -49079.7907 -27221.2553 310.6704 148.2996 157.3778 311195.0222 15.8954 15.3785 LDB: ============= START OF LOAD BALANCING ============== 26125.5 LDB: ============== END OF LOAD BALANCING =============== 26125.5 LDB: =============== DONE WITH MIGRATION ================ 26125.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26125.8 LDB: Largest compute 952 load 0.040221 is 13.5% of average load 0.297125 LDB: Average compute 0.010213 is 3.4% of average load 0.297125 LDB: TIME 26125.8 LOAD: AVG 0.297125 MAX 0.321385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26125.8 LOAD: AVG 0.297125 MAX 0.321385 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26125.8 LOAD: AVG 0.297125 MAX 0.313338 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26125.8 LDB: =============== DONE WITH MIGRATION ================ 26125.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44007000 308.907 -173.062 -175.462 -173.062 386.624 -35.3517 -175.462 -35.3517 27.5573 GPRESSURE: 44007000 293.499 -161.942 -73.329 -354.942 293.009 -79.5113 -148.476 274.258 283.61 PRESSAVG: 44007000 -90.2836 -53.1804 -4.06625 -53.1804 54.7428 -9.32844 -4.06625 -9.32844 19.1617 GPRESSAVG: 44007000 -87.4901 -52.4247 -5.19139 -54.7032 54.7325 -8.06094 -4.04028 -9.25377 18.8915 TIMING: 44007000 CPU: 26125.8, 0.00843108/step Wall: 26125.8, 0.00843108/step, 14.0354 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44007000 1820.2526 10290.8873 6919.1061 96.0941 -67892.8330 -539.7894 0.0000 0.0000 21874.2664 -27432.0160 309.1163 -49306.2824 -27258.6902 309.1513 241.0295 290.0392 311387.2062 -5.4597 -4.6220 PRESSURE: 44007500 -368.177 57.6727 471.252 57.6727 -208.006 357.58 471.252 357.58 -26.5733 GPRESSURE: 44007500 -449.803 41.8838 552.942 25.2496 -40.8686 287.716 289.684 267.416 -16.3591 PRESSAVG: 44007500 -109.5 -34.3093 16.4183 -34.3093 117.864 -22.9686 16.4183 -22.9686 12.2996 GPRESSAVG: 44007500 -111.179 -34.8372 14.2703 -34.1129 120.195 -21.0862 17.1117 -23.0288 10.3645 TIMING: 44007500 CPU: 26130, 0.00840874/step Wall: 26130, 0.00840874/step, 13.997 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44007500 1877.0708 10328.7091 6893.2999 86.9388 -67663.5745 -808.0475 0.0000 0.0000 21810.8771 -27474.7262 308.2205 -49285.6034 -27302.0840 308.4226 -200.9186 -169.0101 309923.2684 6.8881 6.4603 PRESSURE: 44008000 -318.13 -25.6396 317.47 -25.6396 42.5543 -165.419 317.47 -165.419 -384.408 GPRESSURE: 44008000 -52.2002 -29.378 284.68 -94.4516 -94.9736 -272.523 81.929 -22.4478 -423.243 PRESSAVG: 44008000 -88.4645 -98.803 6.27931 -98.803 49.2549 92.1852 6.27931 92.1852 -6.26049 GPRESSAVG: 44008000 -87.6804 -100.169 6.36596 -100.47 47.0058 92.1066 6.10455 92.1327 -4.75483 TIMING: 44008000 CPU: 26134.2, 0.00838316/step Wall: 26134.2, 0.00838316/step, 13.9533 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44008000 1825.2806 10390.6814 6899.0758 81.0439 -67832.6673 -638.6013 0.0000 0.0000 21903.5766 -27371.6102 309.5305 -49275.1869 -27207.4614 309.1577 -219.9946 -190.1389 311861.6703 -15.1567 -15.1431 LDB: ============= START OF LOAD BALANCING ============== 26138.9 LDB: ============== END OF LOAD BALANCING =============== 26138.9 LDB: =============== DONE WITH MIGRATION ================ 26138.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26139.3 LDB: Largest compute 754 load 0.040150 is 13.5% of average load 0.296657 LDB: Average compute 0.010205 is 3.4% of average load 0.296657 LDB: TIME 26139.3 LOAD: AVG 0.296657 MAX 0.323655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26139.3 LOAD: AVG 0.296657 MAX 0.323655 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26139.3 LOAD: AVG 0.296657 MAX 0.312746 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26139.3 LDB: =============== DONE WITH MIGRATION ================ 26139.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44008500 225.041 -174.248 -109.602 -174.248 27.931 -61.1409 -109.602 -61.1409 -527.694 GPRESSURE: 44008500 63.7518 -75.4173 -171.867 -93.1053 191.986 -17.8535 115.83 -275.086 -414.029 PRESSAVG: 44008500 21.0011 -24.4543 29.6492 -24.4543 -3.55114 -58.6684 29.6492 -58.6684 9.20159 GPRESSAVG: 44008500 19.967 -23.9991 29.6242 -22.6705 -3.99517 -57.955 30.632 -58.3484 9.25019 TIMING: 44008500 CPU: 26138.4, 0.00839592/step Wall: 26138.4, 0.00839592/step, 13.9734 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44008500 1837.2710 10338.1191 6929.9791 86.7426 -67668.3307 -653.7097 0.0000 0.0000 21882.4232 -27247.5054 309.2316 -49129.9286 -27082.1044 309.2889 -91.5741 -52.7635 312437.8028 8.8839 8.4074 PRESSURE: 44009000 38.7897 334.61 -356.238 334.61 499.082 55.5556 -356.238 55.5556 -254.238 GPRESSURE: 44009000 -32.1559 497.137 -399.479 342.399 505.337 93.2755 -339.967 -56.3126 -207.697 PRESSAVG: 44009000 -61.018 -11.5594 -30.0661 -11.5594 125.417 -28.0561 -30.0661 -28.0561 -1.73529 GPRESSAVG: 44009000 -62.6872 -12.7821 -30.4392 -11.942 126.057 -29.4187 -31.1814 -28.1729 -2.08626 TIMING: 44009000 CPU: 26142.6, 0.00837121/step Wall: 26142.6, 0.00837121/step, 13.9311 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44009000 1881.4652 10302.9865 6916.1127 84.2422 -67650.2765 -642.2111 0.0000 0.0000 22124.0269 -26983.6541 312.6458 -49107.6810 -26813.5115 311.0159 94.5444 88.4948 311475.0161 20.8878 20.4278 PRESSURE: 44009500 -647.786 -252.461 454.611 -252.461 -80.3507 -52.1999 454.611 -52.1999 -1009.98 GPRESSURE: 44009500 -758.057 -20.806 492.64 -555.309 -33.3314 -70.4571 216.87 -198.529 -890.586 PRESSAVG: 44009500 -49.4457 -24.9771 35.7586 -24.9771 76.7627 -9.91982 35.7586 -9.91982 9.96728 GPRESSAVG: 44009500 -48.4803 -25.5174 35.8718 -23.2805 77.0039 -9.16322 33.46 -10.8662 8.76908 TIMING: 44009500 CPU: 26146.8, 0.00840455/step Wall: 26146.8, 0.00840455/step, 13.9854 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44009500 1948.7210 10285.5194 6889.0382 82.7769 -67823.3090 -728.2115 0.0000 0.0000 22195.9128 -27149.5520 313.6617 -49345.4649 -26980.5019 310.8487 -579.3724 -560.6580 310907.3290 12.4281 12.4309 LDB: ============= START OF LOAD BALANCING ============== 26152.4 LDB: ============== END OF LOAD BALANCING =============== 26152.4 LDB: =============== DONE WITH MIGRATION ================ 26152.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26152.7 LDB: Largest compute 952 load 0.039426 is 13.2% of average load 0.298164 LDB: Average compute 0.010263 is 3.4% of average load 0.298164 LDB: TIME 26152.7 LOAD: AVG 0.298164 MAX 0.323172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26152.7 LOAD: AVG 0.298164 MAX 0.323172 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26152.7 LOAD: AVG 0.298164 MAX 0.314384 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26152.7 LDB: =============== DONE WITH MIGRATION ================ 26152.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44010000 WRITING COORDINATES TO RESTART FILE AT STEP 44010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44010000 -171.231 123.472 -19.8926 123.472 -324.668 17.0926 -19.8926 17.0926 -310.358 GPRESSURE: 44010000 -212.093 51.0486 104.281 18.4117 -196.779 -194.172 -197.15 33.4172 -436.464 PRESSAVG: 44010000 -114.247 -32.8894 23.0431 -32.8894 79.5449 -20.012 23.0431 -20.012 -3.37807 GPRESSAVG: 44010000 -113.352 -34.598 24.9172 -33.761 79.9733 -20.7628 23.7402 -20.0253 -2.05515 TIMING: 44010000 CPU: 26151, 0.00847385/step Wall: 26151, 0.00847385/step, 14.0995 hours remaining, 3845.269531 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: 44010000 1868.2204 10347.8327 6918.2879 76.9106 -67862.2100 -679.0404 0.0000 0.0000 22116.5251 -27213.4737 312.5398 -49329.9987 -27048.6072 310.3820 -268.7526 -281.7785 310460.9642 -12.6935 -11.8112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44010000 PRESSURE: 44010500 -102.476 -15.568 299.32 -15.568 219.665 41.719 299.32 41.719 -289.917 GPRESSURE: 44010500 40.0245 95.2657 154.178 -178.29 142.397 126.016 267.688 157.551 -311.262 PRESSAVG: 44010500 7.97866 -15.0293 16.7461 -15.0293 22.1862 5.95432 16.7461 5.95432 12.0669 GPRESSAVG: 44010500 5.50944 -16.0686 14.0841 -14.7543 20.1073 6.87144 16.8011 3.94783 13.1055 TIMING: 44010500 CPU: 26155.2, 0.00844927/step Wall: 26155.2, 0.00844927/step, 14.0575 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44010500 1931.9281 10231.9711 6891.6784 80.1050 -67673.6925 -680.0458 0.0000 0.0000 21849.5861 -27368.4696 308.7675 -49218.0557 -27196.0609 309.7649 -57.5760 -42.9470 310911.5078 14.0772 12.9074 PRESSURE: 44011000 132.804 -1.17325 -36.0294 -1.17325 -119.844 -132.754 -36.0294 -132.754 -183.704 GPRESSURE: 44011000 104.878 -37.6608 -139.443 27.8258 -66.866 -165.79 -6.7183 -338.487 -181.295 PRESSAVG: 44011000 10.2069 -17.5216 7.79843 -17.5216 -74.0058 -30.2659 7.79843 -30.2659 -13.7375 GPRESSAVG: 44011000 11.3748 -17.4802 8.56982 -17.3584 -73.423 -29.5104 9.35861 -29.9489 -16.6096 TIMING: 44011000 CPU: 26159.5, 0.00849803/step Wall: 26159.5, 0.00849803/step, 14.1374 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44011000 1819.3837 10450.2146 6877.7082 89.0688 -68036.6012 -524.6880 0.0000 0.0000 22038.9652 -27285.9487 311.4437 -49324.9139 -27117.1661 310.1649 -56.9146 -47.7609 310871.5576 -25.8455 -26.2193 PRESSURE: 44011500 162.534 -48.9645 403.128 -48.9645 242 -131.818 403.128 -131.818 217.56 GPRESSURE: 44011500 130.868 -259.097 414.064 -116.553 358.847 -162.481 298.373 -235.535 154.011 PRESSAVG: 44011500 22.5644 29.2544 2.61308 29.2544 -27.3286 18.8352 2.61308 18.8352 8.0365 GPRESSAVG: 44011500 23.6275 27.298 3.74101 28.7417 -28.1957 16.6829 2.11381 20.6625 8.42073 TIMING: 44011500 CPU: 26163.7, 0.00845871/step Wall: 26163.7, 0.00845871/step, 14.0708 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44011500 1953.6506 10336.6604 6874.3393 78.6680 -67788.1506 -567.7862 0.0000 0.0000 22056.9889 -27055.6296 311.6984 -49112.6185 -26887.0713 310.7362 207.3647 214.5754 311686.1315 1.0907 1.2842 LDB: ============= START OF LOAD BALANCING ============== 26166 LDB: ============== END OF LOAD BALANCING =============== 26166 LDB: =============== DONE WITH MIGRATION ================ 26166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26166.3 LDB: Largest compute 952 load 0.041083 is 13.8% of average load 0.296799 LDB: Average compute 0.010210 is 3.4% of average load 0.296799 LDB: TIME 26166.3 LOAD: AVG 0.296799 MAX 0.320027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26166.3 LOAD: AVG 0.296799 MAX 0.320027 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26166.3 LOAD: AVG 0.296799 MAX 0.313032 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26166.3 LDB: =============== DONE WITH MIGRATION ================ 26166.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44012000 169.626 119.984 -235.847 119.984 -19.6433 3.64178 -235.847 3.64178 571.295 GPRESSURE: 44012000 310.906 168.181 -89.6099 155.726 -68.1264 36.436 -404.061 91.7985 529.857 PRESSAVG: 44012000 1.42375 39.3801 40.0167 39.3801 19.783 -77.3584 40.0167 -77.3584 8.39661 GPRESSAVG: 44012000 1.61762 42.0592 40.1038 37.7181 19.6676 -76.5122 39.6663 -75.0628 10.8911 TIMING: 44012000 CPU: 26167.9, 0.00840008/step Wall: 26167.9, 0.00840008/step, 13.9721 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44012000 1885.4102 10407.9309 6860.4822 77.4887 -67972.6871 -388.7786 0.0000 0.0000 21929.8476 -27200.3062 309.9017 -49130.1537 -27015.1694 310.6285 240.4261 257.5453 311073.3407 9.8678 10.7255 PRESSURE: 44012500 -371.567 -591.259 166.174 -591.259 585.222 75.5093 166.174 75.5093 297.556 GPRESSURE: 44012500 -336.931 -668.916 31.3783 -517.797 554.982 183.929 116.778 94.7439 351.553 PRESSAVG: 44012500 -67.5 -54.4313 7.0339 -54.4313 15.3475 -31.666 7.0339 -31.666 10.2445 GPRESSAVG: 44012500 -68.9047 -56.3617 7.4527 -54.7482 15.2198 -31.9313 6.83847 -30.2082 10.6132 TIMING: 44012500 CPU: 26172.1, 0.00836978/step Wall: 26172.1, 0.00836978/step, 13.9206 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44012500 1861.1250 10351.8880 6879.3742 79.3282 -67927.7791 -579.8849 0.0000 0.0000 21996.8749 -27339.0736 310.8489 -49335.9486 -27171.5649 310.4397 170.4037 189.8681 311500.3296 -13.9693 -14.3572 PRESSURE: 44013000 188.597 63.1585 -27.6797 63.1585 15.6803 55.6867 -27.6797 55.6867 69.4164 GPRESSURE: 44013000 207.73 259.1 252.716 134.596 140.933 22.8331 -171.562 239.012 3.47512 PRESSAVG: 44013000 -76.0268 -18.5297 21.8775 -18.5297 37.3339 -14.8646 21.8775 -14.8646 14.9911 GPRESSAVG: 44013000 -77.4731 -16.1405 23.5115 -17.9406 37.4441 -14.5684 19.757 -15.809 14.0487 TIMING: 44013000 CPU: 26176.3, 0.008405/step Wall: 26176.3, 0.008405/step, 13.978 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44013000 1857.5332 10221.4720 6890.5111 88.6529 -67931.9869 -500.7634 0.0000 0.0000 22116.7603 -27257.8207 312.5431 -49374.5810 -27077.8486 310.3843 91.2313 117.3793 310540.4087 -7.9006 -8.6601 LDB: ============= START OF LOAD BALANCING ============== 26179.4 LDB: ============== END OF LOAD BALANCING =============== 26179.4 LDB: =============== DONE WITH MIGRATION ================ 26179.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26179.7 LDB: Largest compute 952 load 0.040631 is 13.7% of average load 0.297094 LDB: Average compute 0.010225 is 3.4% of average load 0.297094 LDB: TIME 26179.7 LOAD: AVG 0.297094 MAX 0.325523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26179.7 LOAD: AVG 0.297094 MAX 0.325523 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26179.7 LOAD: AVG 0.297094 MAX 0.312748 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26179.7 LDB: =============== DONE WITH MIGRATION ================ 26179.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44013500 327.543 -269.846 -22.3632 -269.846 87.2261 69.7515 -22.3632 69.7515 -6.51479 GPRESSURE: 44013500 466.208 -79.2377 -99.6582 -489.227 9.74503 -103.435 -6.02446 57.3165 57.6959 PRESSAVG: 44013500 -4.48388 -41.8173 34.4843 -41.8173 11.6265 -42.0385 34.4843 -42.0385 -19.2323 GPRESSAVG: 44013500 -4.14751 -43.3382 32.1384 -40.5252 9.17794 -43.4702 32.7052 -41.1042 -18.8467 TIMING: 44013500 CPU: 26180.5, 0.00847005/step Wall: 26180.5, 0.00847005/step, 14.085 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44013500 1875.9252 10363.0542 6883.9156 90.9725 -67798.1183 -507.1627 0.0000 0.0000 21963.8050 -27127.6086 310.3816 -49091.4136 -26950.2676 311.0228 136.0847 177.8831 308545.4589 -4.0299 -4.6054 PRESSURE: 44014000 188.585 225.955 134.561 225.955 172.436 -223.985 134.561 -223.985 519.759 GPRESSURE: 44014000 282.378 136.37 29.8955 316.07 145.981 -105.662 229.781 -208.344 529.956 PRESSAVG: 44014000 1.30294 -29.469 -52.1782 -29.469 -18.2395 -25.1732 -52.1782 -25.1732 33.2549 GPRESSAVG: 44014000 2.96933 -27.211 -52.8721 -26.8185 -19.3161 -25.8585 -52.5663 -26.8249 34.8009 TIMING: 44014000 CPU: 26184.8, 0.00850787/step Wall: 26184.8, 0.00850787/step, 14.1467 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44014000 1825.2915 10219.6519 6938.8105 68.0428 -67755.0025 -636.3527 0.0000 0.0000 22059.9143 -27279.6442 311.7398 -49339.5584 -27104.0548 311.1539 293.5935 319.4383 309989.7367 5.4394 6.1514 PRESSURE: 44014500 -114.362 -143.438 -165.966 -143.438 138.726 -258.232 -165.966 -258.232 523.744 GPRESSURE: 44014500 28.3954 59.4631 -216.499 -194.799 131.716 -342.479 75.4591 -156.758 510.926 PRESSAVG: 44014500 -45.9661 -50.0799 50.5783 -50.0799 38.4081 32.1402 50.5783 32.1402 -7.17155 GPRESSAVG: 44014500 -44.234 -51.7628 52.9627 -48.9809 38.9717 31.6483 49.4052 31.834 -8.18332 TIMING: 44014500 CPU: 26189, 0.00842136/step Wall: 26189, 0.00842136/step, 14.0017 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44014500 1865.8258 10392.0340 6941.0304 94.8410 -67741.8182 -628.6102 0.0000 0.0000 21838.2129 -27238.4844 308.6068 -49076.6973 -27061.7406 310.0300 182.7026 223.6788 311012.4079 -4.9098 -4.4819 LDB: ============= START OF LOAD BALANCING ============== 26192.9 LDB: ============== END OF LOAD BALANCING =============== 26192.9 LDB: =============== DONE WITH MIGRATION ================ 26192.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26193.3 LDB: Largest compute 952 load 0.040291 is 13.6% of average load 0.296258 LDB: Average compute 0.010207 is 3.4% of average load 0.296258 LDB: TIME 26193.3 LOAD: AVG 0.296258 MAX 0.326283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26193.3 LOAD: AVG 0.296258 MAX 0.326283 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26193.3 LOAD: AVG 0.296258 MAX 0.311883 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26193.3 LDB: =============== DONE WITH MIGRATION ================ 26193.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44015000 WRITING COORDINATES TO RESTART FILE AT STEP 44015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44015000 -18.8456 175.054 -150.735 175.054 9.16724 -37.5197 -150.735 -37.5197 347.004 GPRESSURE: 44015000 24.0526 304.032 -193.604 57.1284 84.7904 -153.84 -253.682 -129.293 331.851 PRESSAVG: 44015000 -40.7576 -33.8007 -40.7994 -33.8007 6.34473 -10.736 -40.7994 -10.736 -16.521 GPRESSAVG: 44015000 -40.5538 -32.9003 -39.8414 -36.3444 4.62224 -11.5949 -39.0493 -9.21338 -18.2522 TIMING: 44015000 CPU: 26193.2, 0.00843081/step Wall: 26193.2, 0.00843081/step, 14.0162 hours remaining, 3845.269531 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: 44015000 1840.8254 10455.7216 6917.4780 73.5293 -68123.2142 -417.6018 0.0000 0.0000 21944.0675 -27309.1942 310.1027 -49253.2618 -27142.6673 310.0844 112.4418 146.8980 311328.3015 -16.9780 -18.0613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44015000 PRESSURE: 44015500 -3.95532 -321.052 225.234 -321.052 -0.190828 14.3864 225.234 14.3864 65.1688 GPRESSURE: 44015500 25.909 -298.422 93.1755 -335.467 -16.7809 -20.8597 211.029 -203.274 181.194 PRESSAVG: 44015500 -80.8978 1.84522 -57.8608 1.84522 112.207 20.3033 -57.8608 20.3033 -14.1005 GPRESSAVG: 44015500 -81.4894 0.546572 -57.6129 2.38017 111.311 19.4537 -57.3684 17.864 -12.6173 TIMING: 44015500 CPU: 26197.5, 0.00856058/step Wall: 26197.5, 0.00856058/step, 14.2308 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44015500 1781.0492 10331.0656 6868.8898 93.3494 -67573.1349 -742.5667 0.0000 0.0000 21886.6001 -27354.7475 309.2906 -49241.3476 -27178.7581 309.8550 20.3409 63.4407 311649.9794 5.7363 5.7347 PRESSURE: 44016000 220.624 36.6015 57.0629 36.6015 104.112 56.3613 57.0629 56.3613 -426.328 GPRESSURE: 44016000 147.152 90.1627 -2.35108 -73.0166 274.428 -22.4463 159.603 5.37444 -559.746 PRESSAVG: 44016000 -38.4529 9.08578 -22.2723 9.08578 68.0189 21.2571 -22.2723 21.2571 6.38914 GPRESSAVG: 44016000 -40.2221 10.1579 -23.1123 9.54734 67.9023 21.7056 -21.549 21.5111 5.92054 TIMING: 44016000 CPU: 26201.7, 0.00847607/step Wall: 26201.7, 0.00847607/step, 14.0891 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44016000 1851.8296 10367.7191 6872.4068 88.3479 -67836.2163 -570.1641 0.0000 0.0000 21859.1608 -27366.9162 308.9028 -49226.0770 -27209.2946 309.3145 -33.8639 -46.0552 311772.6533 11.9850 11.2002 LDB: ============= START OF LOAD BALANCING ============== 26206.5 LDB: ============== END OF LOAD BALANCING =============== 26206.5 LDB: =============== DONE WITH MIGRATION ================ 26206.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26206.8 LDB: Largest compute 952 load 0.046740 is 15.7% of average load 0.297077 LDB: Average compute 0.010201 is 3.4% of average load 0.297077 LDB: TIME 26206.8 LOAD: AVG 0.297077 MAX 0.32305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26206.8 LOAD: AVG 0.297077 MAX 0.32305 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26206.8 LOAD: AVG 0.297077 MAX 0.313349 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26206.8 LDB: =============== DONE WITH MIGRATION ================ 26206.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44016500 388.951 -284.317 214.952 -284.317 164.477 -34.7809 214.952 -34.7809 -172.221 GPRESSURE: 44016500 395.752 -86.1668 256.318 -329.714 135.612 -47.5989 193.493 44.517 -77.3546 PRESSAVG: 44016500 -37.822 -2.79866 -10.4995 -2.79866 34.6733 -43.4629 -10.4995 -43.4629 2.24303 GPRESSAVG: 44016500 -38.4617 -2.98565 -8.47013 -4.21047 34.7155 -43.2466 -10.2236 -44.784 3.18812 TIMING: 44016500 CPU: 26206, 0.00846381/step Wall: 26206, 0.00846381/step, 14.0676 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44016500 1844.1822 10414.2962 6885.6975 82.9780 -68336.7238 -316.3423 0.0000 0.0000 21991.4499 -27434.4622 310.7723 -49425.9121 -27263.8875 309.8562 127.0689 151.3365 311100.8031 -0.3019 -0.1860 PRESSURE: 44017000 -923.915 36.435 -276.72 36.435 -32.5305 -338.37 -276.72 -338.37 -352.567 GPRESSURE: 44017000 -669.645 -124.991 -269.565 -44.9001 -185.802 -260.859 -275.29 -462.213 -422.395 PRESSAVG: 44017000 -32.6897 15.0216 13.7324 15.0216 22.3492 -11.4293 13.7324 -11.4293 -30.5094 GPRESSAVG: 44017000 -30.816 14.154 12.3741 14.2067 21.1034 -12.7146 15.2821 -12.8467 -29.8462 TIMING: 44017000 CPU: 26210.2, 0.00841241/step Wall: 26210.2, 0.00841241/step, 13.981 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44017000 1882.0621 10351.2754 6917.7816 79.2971 -67900.3414 -486.8881 0.0000 0.0000 21943.5260 -27213.2874 310.0950 -49156.8134 -27039.4426 310.1861 -436.3374 -425.9475 311620.1111 -13.6166 -13.1863 PRESSURE: 44017500 272.088 -89.6419 -143.894 -89.6419 176.783 -249.994 -143.894 -249.994 81.4701 GPRESSURE: 44017500 374.897 -83.5124 -79.1078 -155.85 128.278 -72.0763 -200.479 -265.946 32.1379 PRESSAVG: 44017500 -66.734 14.8673 -18.4037 14.8673 7.28672 -18.8647 -18.4037 -18.8647 -15.7486 GPRESSAVG: 44017500 -66.236 14.9007 -19.2371 15.9613 8.19253 -20.114 -18.9714 -18.2749 -15.7191 TIMING: 44017500 CPU: 26214.4, 0.00846187/step Wall: 26214.4, 0.00846187/step, 14.062 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44017500 1871.2738 10342.0169 6979.7278 85.6018 -67809.9751 -480.7686 0.0000 0.0000 22128.1162 -26884.0073 312.7036 -49012.1235 -26713.2517 311.0614 176.7803 178.4375 311737.2250 -25.0653 -24.5875 LDB: ============= START OF LOAD BALANCING ============== 26220 LDB: ============== END OF LOAD BALANCING =============== 26220 LDB: =============== DONE WITH MIGRATION ================ 26220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26220.3 LDB: Largest compute 952 load 0.043980 is 14.8% of average load 0.296425 LDB: Average compute 0.010203 is 3.4% of average load 0.296425 LDB: TIME 26220.3 LOAD: AVG 0.296425 MAX 0.323737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26220.3 LOAD: AVG 0.296425 MAX 0.323737 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26220.3 LOAD: AVG 0.296425 MAX 0.312599 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26220.4 LDB: =============== DONE WITH MIGRATION ================ 26220.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44018000 54.2237 -24.2067 219.016 -24.2067 142.024 -253.477 219.016 -253.477 93.9807 GPRESSURE: 44018000 -65.8278 35.1074 37.909 77.4402 201.658 -146.037 152.536 -106.12 217.891 PRESSAVG: 44018000 -56.8731 -26.2066 -14.1683 -26.2066 -17.159 -70.8502 -14.1683 -70.8502 26.9439 GPRESSAVG: 44018000 -57.3042 -25.8147 -14.5873 -24.1767 -17.0273 -71.789 -13.2414 -69.8157 26.7641 TIMING: 44018000 CPU: 26218.6, 0.00843724/step Wall: 26218.6, 0.00843723/step, 14.0199 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44018000 1868.3673 10379.3675 6861.7011 74.0856 -67464.0146 -760.2719 0.0000 0.0000 21953.0984 -27087.6666 310.2303 -49040.7650 -26924.0628 311.4886 96.7429 117.9070 311542.4714 -15.6960 -15.8558 PRESSURE: 44018500 408.875 246.512 43.9593 246.512 38.0646 -73.2193 43.9593 -73.2193 226.274 GPRESSURE: 44018500 570.521 176.135 187.182 143.321 -50.5359 -4.35454 59.0937 -41.131 200.049 PRESSAVG: 44018500 -30.467 11.95 13.2098 11.95 69.2243 -57.693 13.2098 -57.693 26.1905 GPRESSAVG: 44018500 -31.5017 12.4608 14.0487 11.552 69.0964 -56.4815 14.8414 -58.6784 25.4971 TIMING: 44018500 CPU: 26222.8, 0.00842069/step Wall: 26222.8, 0.00842069/step, 13.9912 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44018500 1853.1337 10285.0375 6906.9536 102.8608 -67517.6603 -692.0932 0.0000 0.0000 21870.1821 -27191.5858 309.0586 -49061.7679 -27015.2663 310.1764 224.4047 240.0111 310554.5728 21.6493 21.0306 PRESSURE: 44019000 364.385 186.795 458.255 186.795 147.538 353.07 458.255 353.07 270.136 GPRESSURE: 44019000 266.008 57.3107 344.209 294.114 144.789 243.535 251.698 347.395 407.681 PRESSAVG: 44019000 -17.4959 18.8428 -4.38133 18.8428 -5.7303 -16.1451 -4.38133 -16.1451 -0.0808692 GPRESSAVG: 44019000 -17.5268 18.9779 -1.86167 19.6254 -4.87552 -16.7071 -6.24154 -16.184 -0.593958 TIMING: 44019000 CPU: 26227.1, 0.00842729/step Wall: 26227.1, 0.00842729/step, 14.001 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44019000 1834.6976 10422.5068 6907.9909 90.3472 -67775.8116 -566.9708 0.0000 0.0000 21782.2588 -27304.9811 307.8161 -49087.2398 -27135.3881 309.1621 260.6865 272.8261 311544.4209 -7.7690 -7.6654 PRESSURE: 44019500 67.9419 257.273 22.0794 257.273 195.595 30.2599 22.0794 30.2599 -104.715 GPRESSURE: 44019500 252.979 214.999 -64.9902 169.554 185.338 99.6975 28.8929 -111.166 -163.305 PRESSAVG: 44019500 33.1535 -8.29961 34.3603 -8.29961 77.8903 -19.5435 34.3603 -19.5435 -10.5626 GPRESSAVG: 44019500 33.0743 -9.32054 33.6475 -10.0092 77.026 -21.7927 36.6875 -18.5932 -10.4513 TIMING: 44019500 CPU: 26231.2, 0.00839245/step Wall: 26231.2, 0.00839245/step, 13.942 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44019500 1820.4262 10362.2431 6904.6543 98.8520 -68041.7182 -401.1824 0.0000 0.0000 21757.4686 -27499.2564 307.4658 -49256.7250 -27337.5084 309.0867 52.9406 91.6708 309537.6801 33.4937 33.2163 LDB: ============= START OF LOAD BALANCING ============== 26233.5 LDB: ============== END OF LOAD BALANCING =============== 26233.5 LDB: =============== DONE WITH MIGRATION ================ 26233.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26233.8 LDB: Largest compute 952 load 0.044032 is 14.8% of average load 0.297991 LDB: Average compute 0.010236 is 3.4% of average load 0.297991 LDB: TIME 26233.8 LOAD: AVG 0.297991 MAX 0.317616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26233.8 LOAD: AVG 0.297991 MAX 0.317616 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26233.8 LOAD: AVG 0.297991 MAX 0.314148 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26233.8 LDB: =============== DONE WITH MIGRATION ================ 26233.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44020000 WRITING COORDINATES TO RESTART FILE AT STEP 44020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44020000 -52.4678 180.398 -426.534 180.398 268.225 214.733 -426.534 214.733 146.325 GPRESSURE: 44020000 -213.494 70.1633 -471.091 258.402 259.298 327.545 -471.129 260.921 397.924 PRESSAVG: 44020000 -37.6743 -27.7766 0.244886 -27.7766 35.0876 14.7203 0.244886 14.7203 -4.32841 GPRESSAVG: 44020000 -39.4229 -27.2385 0.751297 -27.0988 36.1133 15.3545 0.622148 12.5271 -4.8568 TIMING: 44020000 CPU: 26235.6, 0.00864091/step Wall: 26235.6, 0.00864091/step, 14.3535 hours remaining, 3845.269531 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: 44020000 1871.5718 10298.0756 6820.1264 89.5658 -67822.8106 -427.5630 0.0000 0.0000 21940.6125 -27230.4215 310.0539 -49171.0340 -27060.7084 308.5106 120.6941 147.9094 310915.0087 -2.3050 -2.7221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44020000 PRESSURE: 44020500 -209.711 -160.343 653.924 -160.343 -110.959 -355.899 653.924 -355.899 68.2241 GPRESSURE: 44020500 -31.4142 42.3126 409.923 -114.762 -13.8132 -314.065 485.891 -471.036 -10.7823 PRESSAVG: 44020500 -71.7323 -52.8712 -31.5653 -52.8712 -6.27926 0.196697 -31.5653 0.196697 -18.1516 GPRESSAVG: 44020500 -71.0094 -51.654 -31.2967 -53.3706 -5.42397 2.51761 -35.3037 0.38194 -17.7537 TIMING: 44020500 CPU: 26239.8, 0.00843542/step Wall: 26239.8, 0.00843542/step, 14.011 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44020500 1917.4863 10280.2250 6848.5963 84.8347 -67746.6971 -605.9911 0.0000 0.0000 22012.0745 -27209.4714 311.0637 -49221.5459 -27043.3744 310.2655 -84.1486 -18.6699 310483.0491 -32.0544 -31.3957 PRESSURE: 44021000 2.05712 -21.0671 -255.14 -21.0671 -549.796 -310.696 -255.14 -310.696 -370.996 GPRESSURE: 44021000 -29.0493 -85.9061 -135.161 -178.499 -450.609 -279.571 -28.2659 -217.811 -340.412 PRESSAVG: 44021000 49.6874 -6.59904 30.3271 -6.59904 1.04119 -10.1766 30.3271 -10.1766 -6.96748 GPRESSAVG: 44021000 49.9357 -9.10045 26.3881 -5.04036 2.2499 -9.75361 31.1105 -8.35328 -7.59571 TIMING: 44021000 CPU: 26244, 0.00841294/step Wall: 26244, 0.00841294/step, 13.9725 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44021000 1833.0960 10250.1904 6854.9427 91.3868 -67721.4850 -772.1998 0.0000 0.0000 22070.7604 -27393.3085 311.8931 -49464.0689 -27210.9137 309.7844 -306.2450 -273.3570 311449.5893 14.5870 14.8633 LDB: ============= START OF LOAD BALANCING ============== 26247.1 LDB: ============== END OF LOAD BALANCING =============== 26247.1 LDB: =============== DONE WITH MIGRATION ================ 26247.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26247.4 LDB: Largest compute 1378 load 0.039101 is 13.1% of average load 0.297448 LDB: Average compute 0.010238 is 3.4% of average load 0.297448 LDB: TIME 26247.4 LOAD: AVG 0.297448 MAX 0.332183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26247.4 LOAD: AVG 0.297448 MAX 0.332183 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26247.4 LOAD: AVG 0.297448 MAX 0.312634 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26247.4 LDB: =============== DONE WITH MIGRATION ================ 26247.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44021500 184.911 -409.674 319.758 -409.674 -317.592 -146.849 319.758 -146.849 -383.826 GPRESSURE: 44021500 254.209 -275.728 118.75 -174.396 -236.323 23.4615 365.072 -302.039 -432.864 PRESSAVG: 44021500 84.1096 -17.1846 -1.14316 -17.1846 -22.9941 -84.1878 -1.14316 -84.1878 33.3407 GPRESSAVG: 44021500 86.1228 -18.2375 -1.11978 -16.7724 -24.9757 -83.4887 0.75098 -84.9514 32.5907 TIMING: 44021500 CPU: 26248.2, 0.00841339/step Wall: 26248.2, 0.00841339/step, 13.9721 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44021500 1872.7473 10348.7900 6889.1149 84.8121 -67737.8341 -551.0322 0.0000 0.0000 21881.5758 -27211.8261 309.2196 -49093.4020 -27037.1875 309.6269 -172.1689 -138.3261 310972.4508 31.4854 31.2459 PRESSURE: 44022000 -323.094 215.181 121.032 215.181 -155.183 -195.805 121.032 -195.805 -541.515 GPRESSURE: 44022000 -135.451 310.872 211.248 64.965 -193.581 -302.188 168.208 -153.563 -616.611 PRESSAVG: 44022000 -13.8786 -71.607 -7.75445 -71.607 32.4073 -12.0217 -7.75445 -12.0217 -7.09583 GPRESSAVG: 44022000 -13.2472 -71.3965 -6.98641 -70.9891 31.7824 -11.2259 -5.81223 -14.9172 -6.3305 TIMING: 44022000 CPU: 26252.4, 0.00839778/step Wall: 26252.4, 0.00839778/step, 13.945 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44022000 1889.3514 10259.0024 6882.1157 85.4667 -67586.0651 -599.1675 0.0000 0.0000 21767.6664 -27301.6300 307.6099 -49069.2964 -27124.9703 309.3747 -339.9305 -315.2143 312690.7909 3.8110 4.0682 PRESSURE: 44022500 -560.735 -28.8962 -140.213 -28.8962 -42.1669 110.871 -140.213 110.871 -709.899 GPRESSURE: 44022500 -722.708 87.6405 -14.6723 300.483 55.4837 142.121 -206.127 242.109 -609.842 PRESSAVG: 44022500 -20.5992 -2.33001 -18.4189 -2.33001 36.3774 11.236 -18.4189 11.236 -23.5395 GPRESSAVG: 44022500 -20.7789 -3.3374 -18.9499 -2.61743 37.8766 9.34092 -19.2737 15.7477 -23.2013 TIMING: 44022500 CPU: 26256.6, 0.00839864/step Wall: 26256.6, 0.00839864/step, 13.9452 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44022500 1854.7564 10371.6959 6892.4804 76.4526 -67745.6891 -572.9854 0.0000 0.0000 21852.1466 -27271.1425 308.8037 -49123.2891 -27105.4727 309.6851 -437.6000 -425.6888 312230.5904 -2.5871 -2.0345 LDB: ============= START OF LOAD BALANCING ============== 26260.5 LDB: ============== END OF LOAD BALANCING =============== 26260.5 LDB: =============== DONE WITH MIGRATION ================ 26260.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26260.9 LDB: Largest compute 952 load 0.042160 is 14.2% of average load 0.297198 LDB: Average compute 0.010206 is 3.4% of average load 0.297198 LDB: TIME 26260.9 LOAD: AVG 0.297198 MAX 0.321953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26260.9 LOAD: AVG 0.297198 MAX 0.321953 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26260.9 LOAD: AVG 0.297198 MAX 0.313132 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26260.9 LDB: =============== DONE WITH MIGRATION ================ 26260.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44023000 -138.431 -88.3176 -139.658 -88.3176 -466.277 -535.961 -139.658 -535.961 220.817 GPRESSURE: 44023000 -42.8353 2.51811 -144.872 5.32716 -469.389 -387.381 -3.92391 -482.048 236.995 PRESSAVG: 44023000 -63.7658 -25.3258 -16.0161 -25.3258 45.8103 1.02866 -16.0161 1.02866 -17.9431 GPRESSAVG: 44023000 -62.1629 -26.0981 -16.0192 -25.5275 46.0426 0.852039 -13.8673 0.56812 -17.4097 TIMING: 44023000 CPU: 26260.8, 0.00843979/step Wall: 26260.8, 0.00843979/step, 14.0124 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44023000 1850.6536 10284.3637 6909.9222 73.7171 -67623.0243 -668.5310 0.0000 0.0000 21977.8296 -27195.0692 310.5798 -49172.8988 -27028.6252 310.5338 -127.9637 -91.7434 311631.2824 -11.9662 -11.1767 PRESSURE: 44023500 317.521 326.618 -221.554 326.618 102.114 226.901 -221.554 226.901 102.14 GPRESSURE: 44023500 373.137 334.141 -224.223 258.135 176.334 29.4622 -259.298 408.603 13.8796 PRESSAVG: 44023500 -67.5041 -23.0217 54.985 -23.0217 34.0272 3.74219 54.985 3.74219 -8.86371 GPRESSAVG: 44023500 -67.4611 -24.2002 53.9252 -22.4719 32.1687 0.739832 53.2104 5.49645 -8.3656 TIMING: 44023500 CPU: 26265, 0.00841972/step Wall: 26265, 0.00841972/step, 13.9779 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44023500 1859.4801 10284.8804 6887.4854 85.4820 -67779.2294 -622.0402 0.0000 0.0000 22001.6540 -27282.2878 310.9165 -49283.9418 -27108.1577 309.3460 173.9247 187.7834 310607.0839 -14.1135 -14.5527 PRESSURE: 44024000 276.615 -23.9543 321.114 -23.9543 -273.604 114.863 321.114 114.863 102.376 GPRESSURE: 44024000 205.099 -34.6261 133.668 -187.374 -150.915 72.0971 292.512 357.349 64.9726 PRESSAVG: 44024000 -48.2637 11.1535 0.445723 11.1535 62.6468 18.4208 0.445723 18.4208 -23.2829 GPRESSAVG: 44024000 -47.5969 11.9767 -0.0612567 11.6464 60.6452 17.6201 1.04147 17.6982 -22.4514 TIMING: 44024000 CPU: 26269.2, 0.0084036/step Wall: 26269.2, 0.0084036/step, 13.95 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44024000 1787.9819 10309.7003 6873.3700 96.5618 -67536.3288 -627.5753 0.0000 0.0000 21849.2567 -27247.0334 308.7629 -49096.2901 -27071.9887 309.0056 35.1288 39.7188 312982.9091 -2.9666 -3.1344 LDB: ============= START OF LOAD BALANCING ============== 26274 LDB: ============== END OF LOAD BALANCING =============== 26274 LDB: =============== DONE WITH MIGRATION ================ 26274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26274.3 LDB: Largest compute 952 load 0.041863 is 14.1% of average load 0.296726 LDB: Average compute 0.010209 is 3.4% of average load 0.296726 LDB: TIME 26274.3 LOAD: AVG 0.296726 MAX 0.320306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26274.3 LOAD: AVG 0.296726 MAX 0.320306 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26274.3 LOAD: AVG 0.296726 MAX 0.312551 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26274.3 LDB: =============== DONE WITH MIGRATION ================ 26274.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44024500 144.246 -228.743 118.185 -228.743 -26.1588 109.952 118.185 109.952 212.666 GPRESSURE: 44024500 255.988 -140.857 72.4462 -128.729 37.7221 -20.2579 45.5113 86.6081 14.3815 PRESSAVG: 44024500 -1.66527 73.4941 15.7361 73.4941 36.2164 67.3933 15.7361 67.3933 2.47268 GPRESSAVG: 44024500 -1.44586 73.9437 16.2162 72.8757 37.0641 66.6129 14.4055 68.1472 2.90838 TIMING: 44024500 CPU: 26273.5, 0.00845158/step Wall: 26273.5, 0.00845158/step, 14.0285 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44024500 1855.4663 10245.4909 6932.4430 83.7736 -67703.7496 -716.3176 0.0000 0.0000 22201.6840 -27101.2094 313.7432 -49302.8934 -26921.1283 309.7281 110.2511 102.6973 310030.5195 12.3413 12.8422 WRITING COORDINATES TO DCD FILE AT STEP 44025000 WRITING COORDINATES TO RESTART FILE AT STEP 44025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44025000 225.995 -379.464 -22.4194 -379.464 172.283 -338.588 -22.4194 -338.588 40.3766 GPRESSURE: 44025000 169.36 -395.91 -57.5309 -566.334 162.956 -208.93 84.9585 -442.909 106.023 PRESSAVG: 44025000 -33.5949 -30.2752 11.1299 -30.2752 3.80812 -10.6866 11.1299 -10.6866 -32.6113 GPRESSAVG: 44025000 -32.8437 -31.1082 11.1361 -28.3165 3.30117 -10.983 10.4412 -8.69569 -31.6156 TIMING: 44025000 CPU: 26277.7, 0.00843385/step Wall: 26277.7, 0.00843385/step, 13.9978 hours remaining, 3845.269531 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: 44025000 1856.7742 10311.9877 6857.2963 80.0389 -67348.5809 -714.0753 0.0000 0.0000 21961.2849 -26995.2741 310.3460 -48956.5590 -26827.0146 311.1450 146.2182 146.1130 312863.4552 -20.7994 -20.3861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44025000 PRESSURE: 44025500 -264.904 -304.746 -90.4636 -304.746 -156.648 -134.839 -90.4636 -134.839 -426.02 GPRESSURE: 44025500 -190.13 -470.304 -38.8314 -369.378 -138.122 -133.434 -210.792 -290.008 -420.865 PRESSAVG: 44025500 -35.6729 17.5908 -12.1779 17.5908 19.4124 28.4037 -12.1779 28.4037 -7.51988 GPRESSAVG: 44025500 -34.6274 19.0743 -12.1713 16.342 19.7819 29.1138 -12.9087 29.5693 -7.52373 TIMING: 44025500 CPU: 26281.9, 0.00849832/step Wall: 26281.9, 0.00849832/step, 14.1037 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44025500 1865.7128 10363.0711 6948.4270 87.6543 -67673.7460 -636.4512 0.0000 0.0000 21983.6447 -27061.6874 310.6620 -49045.3321 -26882.8612 310.4046 -282.5238 -249.7058 312599.4139 -7.9268 -7.4564 LDB: ============= START OF LOAD BALANCING ============== 26287.5 LDB: ============== END OF LOAD BALANCING =============== 26287.5 LDB: =============== DONE WITH MIGRATION ================ 26287.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26287.9 LDB: Largest compute 952 load 0.038335 is 12.9% of average load 0.296185 LDB: Average compute 0.010166 is 3.4% of average load 0.296185 LDB: TIME 26287.9 LOAD: AVG 0.296185 MAX 0.321665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26287.9 LOAD: AVG 0.296185 MAX 0.321665 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26287.9 LOAD: AVG 0.296185 MAX 0.312117 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26287.9 LDB: =============== DONE WITH MIGRATION ================ 26287.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44026000 -758.978 151.048 -61.7247 151.048 -263.676 34.4859 -61.7247 34.4859 -376.559 GPRESSURE: 44026000 -641.601 367.031 -9.92401 200.916 -314.336 9.32502 -163.292 -11.2337 -367.89 PRESSAVG: 44026000 4.19609 -30.7358 21.9364 -30.7358 -37.9664 -0.422509 21.9364 -0.422509 -7.40153 GPRESSAVG: 44026000 2.68813 -30.9124 21.9122 -28.4955 -39.1308 9.24491e-05 24.8174 -1.44806 -7.62681 TIMING: 44026000 CPU: 26286.2, 0.00847655/step Wall: 26286.2, 0.00847655/step, 14.0664 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44026000 1867.0145 10249.1596 6883.2703 79.3667 -67661.2927 -544.6842 0.0000 0.0000 21847.6154 -27279.5504 308.7397 -49127.1658 -27107.4063 309.6010 -466.4047 -441.2757 313081.8632 -13.7240 -14.6898 PRESSURE: 44026500 147.719 -187.285 -90.4292 -187.285 -155.536 26.078 -90.4292 26.078 629.49 GPRESSURE: 44026500 150.853 -210.161 -107.003 -205.182 -195.045 79.2649 24.1233 81.7952 680.819 PRESSAVG: 44026500 -44.2963 -19.3492 47.6862 -19.3492 17.3638 -36.6237 47.6862 -36.6237 -0.0537695 GPRESSAVG: 44026500 -45.5014 -24.6059 48.9383 -19.5906 17.676 -35.4092 46.3271 -36.4446 0.294401 TIMING: 44026500 CPU: 26290.4, 0.00841227/step Wall: 26290.4, 0.00841227/step, 13.9585 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44026500 1862.9407 10302.7741 6867.6975 99.0780 -67681.6628 -578.2120 0.0000 0.0000 21788.1199 -27339.2648 307.8989 -49127.3846 -27160.7470 309.3202 207.2245 212.2092 311559.6335 -8.9954 -9.1770 PRESSURE: 44027000 -243.664 354.778 -56.5642 354.778 88.6671 92.1678 -56.5642 92.1678 -386.126 GPRESSURE: 44027000 -96.727 43.7199 -161.122 220.781 -6.28355 -81.4839 -84.1222 108.805 -460.682 PRESSAVG: 44027000 6.06055 -25.6908 31.3672 -25.6908 7.86679 89.435 31.3672 89.435 21.4179 GPRESSAVG: 44027000 7.77134 -25.0891 30.4855 -25.9399 8.41601 88.296 30.6756 91.6146 20.523 TIMING: 44027000 CPU: 26294.6, 0.00842132/step Wall: 26294.6, 0.00842132/step, 13.9724 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44027000 1896.4980 10355.7805 6889.8905 85.0424 -67466.2620 -790.0693 0.0000 0.0000 21862.8131 -27166.3067 308.9545 -49029.1199 -27003.1311 309.7981 -180.3740 -187.8975 311815.9248 11.7817 12.2368 PRESSURE: 44027500 44.9652 -256.693 -153.271 -256.693 542.008 32.7707 -153.271 32.7707 107.939 GPRESSURE: 44027500 147.03 -28.4069 -219.072 -268.757 497.026 -55.4537 73.8641 21.0967 142.343 PRESSAVG: 44027500 27.1118 14.2347 18.014 14.2347 49.0063 37.3525 18.014 37.3525 2.33422 GPRESSAVG: 44027500 27.122 14.9655 19.0349 13.3962 48.5714 37.6926 18.7307 35.3439 1.42941 TIMING: 44027500 CPU: 26298.8, 0.00843166/step Wall: 26298.8, 0.00843166/step, 13.9884 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44027500 1828.6929 10314.1805 6933.1757 83.4170 -67911.9638 -552.5429 0.0000 0.0000 21904.7185 -27400.3220 309.5466 -49305.0405 -27223.2751 309.5073 231.6375 262.1330 309229.2568 26.1508 25.7076 LDB: ============= START OF LOAD BALANCING ============== 26301 LDB: ============== END OF LOAD BALANCING =============== 26301 LDB: =============== DONE WITH MIGRATION ================ 26301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26301.4 LDB: Largest compute 952 load 0.039993 is 13.5% of average load 0.297250 LDB: Average compute 0.010222 is 3.4% of average load 0.297250 LDB: TIME 26301.4 LOAD: AVG 0.29725 MAX 0.319814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26301.4 LOAD: AVG 0.29725 MAX 0.319814 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26301.4 LOAD: AVG 0.29725 MAX 0.313024 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26301.4 LDB: =============== DONE WITH MIGRATION ================ 26301.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44028000 191.16 -94.045 -297.383 -94.045 -35.6234 198.013 -297.383 198.013 235.76 GPRESSURE: 44028000 314.247 32.8013 -90.8585 3.636 -83.8073 173.781 -133.422 146.402 296.375 PRESSAVG: 44028000 -13.0431 -5.2029 75.1564 -5.2029 38.4394 33.355 75.1564 33.355 21.2649 GPRESSAVG: 44028000 -14.7093 -5.49007 75.6688 -2.36227 38.1185 36.5517 75.8618 32.4852 22.2048 TIMING: 44028000 CPU: 26303, 0.00844817/step Wall: 26303, 0.00844817/step, 14.0146 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44028000 1879.7609 10291.1280 6932.0463 87.9574 -67626.6261 -591.3052 0.0000 0.0000 21930.4898 -27096.5488 309.9108 -49027.0387 -26925.6487 309.3878 130.4324 175.6049 312159.2725 15.5537 15.2047 PRESSURE: 44028500 184.947 -83.0809 -88.5989 -83.0809 -122.012 251.747 -88.5989 251.747 -306.589 GPRESSURE: 44028500 246.362 -14.9201 -116.939 -54.5282 -99.6152 184.515 62.0489 127.616 -321.265 PRESSAVG: 44028500 -50.5741 8.8663 -19.1501 8.8663 31.7423 13.0611 -19.1501 13.0611 39.2931 GPRESSAVG: 44028500 -49.4179 9.49442 -18.3438 8.13966 32.7097 13.4517 -19.3601 14.5463 38.6931 TIMING: 44028500 CPU: 26307.2, 0.00838494/step Wall: 26307.2, 0.00838494/step, 13.9085 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44028500 1820.5107 10359.8473 6863.8783 80.0402 -67853.5542 -476.7353 0.0000 0.0000 21902.4724 -27303.5405 309.5149 -49206.0130 -27128.0230 310.0615 -81.2177 -58.1727 311841.0292 6.8205 7.3283 PRESSURE: 44029000 -485.468 42.9992 -274.462 42.9992 -334.107 -32.0091 -274.462 -32.0091 93.468 GPRESSURE: 44029000 -396.261 151 -141.742 124.929 -344.783 -236.97 -233.561 109.687 51.2908 PRESSAVG: 44029000 -19.8593 -21.1336 43.1709 -21.1336 17.3212 17.8001 43.1709 17.8001 42.7669 GPRESSAVG: 44029000 -19.4129 -18.141 43.3397 -24.1744 16.2025 17.6145 42.2752 19.2182 43.395 TIMING: 44029000 CPU: 26311.4, 0.0084078/step Wall: 26311.4, 0.0084078/step, 13.9453 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44029000 1924.3547 10356.6613 6914.0173 75.4816 -67888.3907 -623.3306 0.0000 0.0000 21717.1618 -27524.0446 306.8962 -49241.2064 -27343.9557 309.1343 -242.0354 -229.9177 311258.0333 13.4096 13.3949 LDB: ============= START OF LOAD BALANCING ============== 26314.5 LDB: ============== END OF LOAD BALANCING =============== 26314.5 LDB: =============== DONE WITH MIGRATION ================ 26314.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26314.8 LDB: Largest compute 952 load 0.042278 is 14.2% of average load 0.297085 LDB: Average compute 0.010217 is 3.4% of average load 0.297085 LDB: TIME 26314.8 LOAD: AVG 0.297085 MAX 0.321793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26314.8 LOAD: AVG 0.297085 MAX 0.321793 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26314.8 LOAD: AVG 0.297085 MAX 0.313216 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26314.8 LDB: =============== DONE WITH MIGRATION ================ 26314.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44029500 414.357 33.0486 209.172 33.0486 60.8441 -269.12 209.172 -269.12 494.466 GPRESSURE: 44029500 462.842 -13.2906 37.6269 -98.0084 86.2301 -287.154 322.965 -392.923 488.52 PRESSAVG: 44029500 -65.5101 6.25219 -2.24792 6.25219 44.7553 15.8645 -2.24792 15.8645 7.36778 GPRESSAVG: 44029500 -65.6869 4.2802 -2.08594 6.4412 46.0217 18.1185 -1.43151 15.5944 5.65359 TIMING: 44029500 CPU: 26315.6, 0.00844097/step Wall: 26315.6, 0.00844097/step, 13.9991 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44029500 1914.6609 10321.4543 6848.4502 75.7599 -67992.7007 -467.3188 0.0000 0.0000 21846.9644 -27452.7298 308.7305 -49299.6942 -27284.8278 309.0693 323.2226 345.8640 310514.0927 -4.4623 -4.6705 WRITING COORDINATES TO DCD FILE AT STEP 44030000 WRITING COORDINATES TO RESTART FILE AT STEP 44030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44030000 614.861 -216.281 -443.957 -216.281 251.725 93.2946 -443.957 93.2946 -370.717 GPRESSURE: 44030000 405.835 -38.889 -554.888 -393.896 310.229 190.164 -308.19 192.258 -128.647 PRESSAVG: 44030000 -22.2258 -37.6493 -41.5504 -37.6493 46.2317 25.7048 -41.5504 25.7048 9.9882 GPRESSAVG: 44030000 -19.8042 -38.5208 -42.9836 -37.1254 44.3861 24.0566 -42.2486 25.4748 9.0842 TIMING: 44030000 CPU: 26319.9, 0.00843928/step Wall: 26319.9, 0.00843928/step, 13.9951 hours remaining, 3845.269531 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: 44030000 1920.9556 10367.3941 6939.1981 86.6170 -68148.2225 -341.1952 0.0000 0.0000 21770.4734 -27404.7796 307.6496 -49175.2530 -27244.7560 308.0229 165.2894 195.8054 310444.0926 11.3314 11.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44030000 PRESSURE: 44030500 11.9817 138.771 109.596 138.771 201.237 116.614 109.596 116.614 -73.4387 GPRESSURE: 44030500 9.78839 -20.1237 -11.2344 190.21 255.435 98.1658 25.6308 165.107 -24.2499 PRESSAVG: 44030500 -50.8688 -0.246422 -66.8791 -0.246422 -13.3391 -21.1446 -66.8791 -21.1446 -2.8233 GPRESSAVG: 44030500 -50.2901 0.594513 -68.3682 -1.68589 -12.4907 -19.8651 -65.2996 -20.6085 -1.49812 TIMING: 44030500 CPU: 26324.1, 0.00850825/step Wall: 26324.1, 0.00850825/step, 14.1083 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44030500 1863.1638 10217.9951 6915.2118 80.0039 -68099.8687 -369.7940 0.0000 0.0000 21866.7920 -27526.4961 309.0107 -49393.2881 -27359.0593 308.7093 46.5935 80.3246 311652.8517 -22.3438 -21.4263 LDB: ============= START OF LOAD BALANCING ============== 26328 LDB: ============== END OF LOAD BALANCING =============== 26328 LDB: =============== DONE WITH MIGRATION ================ 26328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26328.4 LDB: Largest compute 952 load 0.044013 is 14.9% of average load 0.295761 LDB: Average compute 0.010147 is 3.4% of average load 0.295761 LDB: TIME 26328.4 LOAD: AVG 0.295761 MAX 0.327942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26328.4 LOAD: AVG 0.295761 MAX 0.327942 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26328.4 LOAD: AVG 0.295761 MAX 0.311946 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26328.4 LDB: =============== DONE WITH MIGRATION ================ 26328.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44031000 -744.274 -311.535 45.5636 -311.535 -37.7642 170.418 45.5636 170.418 -501.485 GPRESSURE: 44031000 -610.194 -307.119 -58.5601 -295.543 -96.285 225.539 68.9351 206.161 -533.677 PRESSAVG: 44031000 -94.2918 7.83722 -7.38973 7.83722 38.0041 -45.2917 -7.38973 -45.2917 15.9154 GPRESSAVG: 44031000 -93.7292 7.46634 -9.24751 9.02995 38.3727 -46.511 -7.21853 -45.6586 14.3947 TIMING: 44031000 CPU: 26328.3, 0.00844735/step Wall: 26328.3, 0.00844735/step, 14.0062 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44031000 1882.3272 10430.6221 6900.3605 86.6535 -67774.3254 -722.4548 0.0000 0.0000 21997.1696 -27199.6472 310.8531 -49196.8168 -27028.0842 308.5297 -427.8411 -413.3857 311840.3713 -13.4574 -13.6539 PRESSURE: 44031500 252.005 -374.756 136.739 -374.756 527.64 -319.735 136.739 -319.735 45.8965 GPRESSURE: 44031500 369.695 -213.845 252.145 -445.835 527.862 -210.583 -73.13 -201.906 -51.9772 PRESSAVG: 44031500 -48.9115 18.2859 -18.0729 18.2859 11.3455 19.0468 -18.0729 19.0468 -19.4522 GPRESSAVG: 44031500 -49.2729 18.2166 -16.2508 16.5686 12.3226 16.8099 -20.2567 20.7154 -19.6335 TIMING: 44031500 CPU: 26332.5, 0.00837467/step Wall: 26332.5, 0.00837467/step, 13.8845 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44031500 1798.2159 10342.7188 6832.1220 80.1425 -67781.4618 -504.9023 0.0000 0.0000 22180.9419 -27052.2230 313.4501 -49233.1649 -26872.5211 311.3222 275.1805 281.8599 312367.2779 -19.0061 -18.8613 PRESSURE: 44032000 -192.565 528.598 -116.541 528.598 -149.146 -132.502 -116.541 -132.502 263.532 GPRESSURE: 44032000 -58.0144 480.238 -177.997 445.992 -38.7811 -56.3397 168.452 -147.985 100.181 PRESSAVG: 44032000 -9.6533 17.2209 66.311 17.2209 25.753 29.2091 66.311 29.2091 3.33379 GPRESSAVG: 44032000 -8.65702 17.2874 65.8714 16.2437 25.0036 30.186 67.7426 27.8236 1.60332 TIMING: 44032000 CPU: 26336.7, 0.00836891/step Wall: 26336.7, 0.00836891/step, 13.8738 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44032000 1834.1279 10331.5156 6909.9959 74.8373 -67741.6593 -655.8715 0.0000 0.0000 21945.6845 -27301.3695 310.1255 -49247.0540 -27136.8258 310.7200 -26.0594 1.1285 311780.8658 6.4778 5.9833 LDB: ============= START OF LOAD BALANCING ============== 26341.5 LDB: ============== END OF LOAD BALANCING =============== 26341.5 LDB: =============== DONE WITH MIGRATION ================ 26341.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26341.8 LDB: Largest compute 754 load 0.043813 is 14.8% of average load 0.295563 LDB: Average compute 0.010187 is 3.4% of average load 0.295563 LDB: TIME 26341.8 LOAD: AVG 0.295563 MAX 0.32042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26341.8 LOAD: AVG 0.295563 MAX 0.32042 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26341.8 LOAD: AVG 0.295563 MAX 0.311646 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26341.8 LDB: =============== DONE WITH MIGRATION ================ 26341.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44032500 -308.813 -346.163 -158.928 -346.163 167.289 1.72864 -158.928 1.72864 232.096 GPRESSURE: 44032500 -270.609 -394.225 -316.31 -157.192 162.284 -14.0373 -241.766 66.7086 237.328 PRESSAVG: 44032500 -18.5413 -3.94351 -44.1482 -3.94351 30.1992 -47.1343 -44.1482 -47.1343 2.52734 GPRESSAVG: 44032500 -17.7946 -5.28927 -43.5678 -5.56842 27.7704 -48.6322 -45.9677 -49.2299 3.34539 TIMING: 44032500 CPU: 26340.9, 0.0084178/step Wall: 26340.9, 0.0084178/step, 13.9537 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44032500 1827.3147 10273.8528 6927.2290 69.7490 -67682.6793 -556.7639 0.0000 0.0000 21939.7759 -27201.5218 310.0421 -49141.2977 -27028.6926 309.6986 30.1907 43.0010 312218.8183 4.7284 4.4404 PRESSURE: 44033000 -34.5333 -84.6254 -188.153 -84.6254 -230.017 396.38 -188.153 396.38 420.151 GPRESSURE: 44033000 3.61271 7.75773 -56.1422 -91.5393 -243.755 406.66 -171.868 65.4432 473.436 PRESSAVG: 44033000 -24.0599 21.1547 -18.3526 21.1547 20.4705 4.21313 -18.3526 4.21313 -15.4452 GPRESSAVG: 44033000 -23.1247 21.0998 -18.5814 23.411 21.8474 5.04155 -18.566 5.8658 -13.1544 TIMING: 44033000 CPU: 26345.1, 0.00839516/step Wall: 26345.1, 0.00839516/step, 13.915 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44033000 1852.7186 10329.3703 6922.7565 85.3703 -67709.7756 -675.7202 0.0000 0.0000 22042.4092 -27152.8709 311.4924 -49195.2801 -26975.1342 310.5924 51.8670 77.7644 311167.8617 -6.3448 -4.8106 PRESSURE: 44033500 -179.377 -90.3137 -44.0071 -90.3137 140.045 -126.85 -44.0071 -126.85 -286.958 GPRESSURE: 44033500 -83.7336 -4.94292 171.193 -44.3754 59.9153 -324.794 -153.373 -194.644 -280.452 PRESSAVG: 44033500 8.36148 13.5436 15.8455 13.5436 62.3261 11.5012 15.8455 11.5012 20.45 GPRESSAVG: 44033500 7.71024 13.3259 15.1036 14.003 63.3321 9.12514 14.3274 12.0936 19.3325 TIMING: 44033500 CPU: 26349.3, 0.00839325/step Wall: 26349.3, 0.00839325/step, 13.9106 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44033500 1876.9650 10363.0447 6877.7715 81.8659 -67700.3933 -620.6221 0.0000 0.0000 22159.2959 -26962.0723 313.1442 -49121.3682 -26777.8673 311.0598 -108.7634 -101.4233 311216.5161 30.3792 30.1250 LDB: ============= START OF LOAD BALANCING ============== 26354.9 LDB: ============== END OF LOAD BALANCING =============== 26354.9 LDB: =============== DONE WITH MIGRATION ================ 26354.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26355.2 LDB: Largest compute 952 load 0.042547 is 14.4% of average load 0.296220 LDB: Average compute 0.010178 is 3.4% of average load 0.296220 LDB: TIME 26355.2 LOAD: AVG 0.29622 MAX 0.325311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26355.2 LOAD: AVG 0.29622 MAX 0.325311 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26355.2 LOAD: AVG 0.29622 MAX 0.312398 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26355.2 LDB: =============== DONE WITH MIGRATION ================ 26355.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44034000 171.538 53.4269 23.0912 53.4269 999.188 5.45655 23.0912 5.45655 93.4508 GPRESSURE: 44034000 279.509 -29.7137 7.22885 35.6621 892.667 -340.389 155.044 -96.1535 142.496 PRESSAVG: 44034000 -42.5984 49.0797 100.738 49.0797 34.1328 -29.365 100.738 -29.365 -7.12751 GPRESSAVG: 44034000 -42.2942 50.489 103.665 47.9222 33.9149 -28.2289 103.348 -29.2208 -5.74371 TIMING: 44034000 CPU: 26353.5, 0.00842932/step Wall: 26353.5, 0.00842932/step, 13.9693 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44034000 1923.5074 10349.2423 6941.7320 85.6851 -68003.9729 -309.8719 0.0000 0.0000 21967.7897 -27045.8884 310.4379 -49013.6780 -26883.3532 311.2172 421.3924 438.2241 311351.1734 -5.1977 -4.7077 PRESSURE: 44034500 358.722 97.3007 -131.924 97.3007 931.604 -399.978 -131.924 -399.978 -50.6533 GPRESSURE: 44034500 569.407 67.8238 -298.365 41.8219 783.209 -416.304 -39.4444 -252.344 -35.8102 PRESSAVG: 44034500 -18.1123 44.5989 -29.6919 44.5989 23.1551 3.84077 -29.6919 3.84077 12.2412 GPRESSAVG: 44034500 -18.0241 44.9132 -30.3387 45.3164 24.4822 3.19559 -29.0232 4.18235 14.0015 TIMING: 44034500 CPU: 26357.7, 0.00838495/step Wall: 26357.7, 0.00838494/step, 13.8946 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44034500 1901.6111 10306.9721 6907.6781 95.2427 -68034.6975 -461.4095 0.0000 0.0000 22013.3951 -27271.2078 311.0824 -49284.6029 -27087.5333 310.6254 413.2242 438.9352 310342.6870 5.7614 6.8199 WRITING COORDINATES TO DCD FILE AT STEP 44035000 WRITING COORDINATES TO RESTART FILE AT STEP 44035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44035000 -349.277 -116.323 120.94 -116.323 -219.683 -104.426 120.94 -104.426 239.916 GPRESSURE: 44035000 -410.231 -68.3075 52.4664 -83.163 -162.695 -143.166 35.7293 -120.209 261.594 PRESSAVG: 44035000 5.76896 49.5194 35.1081 49.5194 -55.7841 -26.6433 35.1081 -26.6433 5.31967 GPRESSAVG: 44035000 4.71738 48.816 36.8793 48.3128 -55.6455 -25.9235 32.6924 -25.9913 5.62944 TIMING: 44035000 CPU: 26361.9, 0.00835527/step Wall: 26361.9, 0.00835527/step, 13.8442 hours remaining, 3845.269531 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: 44035000 1869.8239 10269.8235 6892.3916 87.4805 -67546.1552 -686.4156 0.0000 0.0000 21870.6923 -27242.3590 309.0658 -49113.0513 -27072.4171 310.3046 -109.6813 -103.7775 312461.6290 -14.8985 -15.0996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44035000 PRESSURE: 44035500 -237.647 -58.9367 458.828 -58.9367 83.9136 258.376 458.828 258.376 -645.586 GPRESSURE: 44035500 -368.108 68.2461 412.116 7.64022 162.103 441.773 305.14 136.855 -502.44 PRESSAVG: 44035500 -45.0056 76.4457 71.7281 76.4457 45.9434 -17.8235 71.7281 -17.8235 -19.6705 GPRESSAVG: 44035500 -46.6521 77.0868 70.3223 75.9369 46.3779 -15.096 72.748 -21.6891 -20.4462 TIMING: 44035500 CPU: 26366.1, 0.00840512/step Wall: 26366.1, 0.00840512/step, 13.9257 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44035500 1873.2523 10485.9625 6846.5184 81.0213 -67582.8064 -887.2436 0.0000 0.0000 22048.1690 -27135.1265 311.5738 -49183.2955 -26969.0525 309.3432 -266.4398 -236.1483 311734.3883 -6.2442 -6.9068 LDB: ============= START OF LOAD BALANCING ============== 26368.3 LDB: ============== END OF LOAD BALANCING =============== 26368.3 LDB: =============== DONE WITH MIGRATION ================ 26368.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26368.7 LDB: Largest compute 952 load 0.043765 is 14.8% of average load 0.296610 LDB: Average compute 0.010192 is 3.4% of average load 0.296610 LDB: TIME 26368.7 LOAD: AVG 0.29661 MAX 0.327636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26368.7 LOAD: AVG 0.29661 MAX 0.327636 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26368.7 LOAD: AVG 0.29661 MAX 0.312637 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26368.7 LDB: =============== DONE WITH MIGRATION ================ 26368.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44036000 -158.785 -88.2989 471.352 -88.2989 -323.864 -57.4511 471.352 -57.4511 -353.658 GPRESSURE: 44036000 -309.71 -118.416 497.548 21.331 -245.647 -48.6244 90.7252 -157.192 -210.68 PRESSAVG: 44036000 -2.44074 17.1666 43.2934 17.1666 72.7533 -24.4488 43.2934 -24.4488 -13.5707 GPRESSAVG: 44036000 -3.27794 17.9382 44.0613 16.7441 73.7491 -26.5218 44.0675 -23.1813 -13.791 TIMING: 44036000 CPU: 26370.3, 0.00843835/step Wall: 26370.3, 0.00843835/step, 13.9795 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44036000 1900.9213 10366.8596 6894.1383 83.0058 -67791.7386 -586.1332 0.0000 0.0000 21976.6572 -27156.2896 310.5632 -49132.9468 -26986.0922 310.2938 -278.7688 -255.3455 310412.1814 18.9139 18.8934 PRESSURE: 44036500 -258.921 292.062 201.245 292.062 -187.188 -140.948 201.245 -140.948 88.9502 GPRESSURE: 44036500 -181.072 235.195 174.671 248.27 -210.918 -177.735 149.549 70.0966 145.161 PRESSAVG: 44036500 -11.5552 -25.1684 61.1454 -25.1684 -46.5998 -37.1232 61.1454 -37.1232 -1.67254 GPRESSAVG: 44036500 -11.083 -23.3722 60.6879 -23.1512 -48.303 -37.0377 61.4156 -36.6937 0.353843 TIMING: 44036500 CPU: 26374.5, 0.00847698/step Wall: 26374.5, 0.00847698/step, 14.0424 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44036500 1839.9922 10312.9403 6771.3429 84.8749 -67905.0619 -418.7782 0.0000 0.0000 21964.4250 -27350.2649 310.3904 -49314.6899 -27175.8818 310.0358 -119.0529 -82.2764 310704.0608 -19.9425 -19.6774 PRESSURE: 44037000 -1120.23 -110.64 -328.457 -110.64 -410.246 -125.651 -328.457 -125.651 182.179 GPRESSURE: 44037000 -823.244 -80.8234 -203.248 -41.0714 -569.695 12.3435 -318.259 -142.511 106.342 PRESSAVG: 44037000 -40.523 -91.7581 71.1843 -91.7581 16.8128 -21.0509 71.1843 -21.0509 14.4093 GPRESSAVG: 44037000 -41.3371 -90.8891 72.825 -92.8289 16.744 -20.284 72.5992 -20.0538 13.9569 TIMING: 44037000 CPU: 26378.8, 0.00841178/step Wall: 26378.8, 0.00841178/step, 13.9332 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44037000 1893.6007 10368.5922 6903.9233 83.2615 -67652.4027 -712.9389 0.0000 0.0000 21871.0074 -27244.9565 309.0702 -49115.9639 -27078.9010 308.8811 -449.4306 -428.8656 310984.5067 -3.1003 -3.5454 LDB: ============= START OF LOAD BALANCING ============== 26381.8 LDB: ============== END OF LOAD BALANCING =============== 26381.8 LDB: =============== DONE WITH MIGRATION ================ 26381.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26382.2 LDB: Largest compute 952 load 0.040413 is 13.6% of average load 0.297087 LDB: Average compute 0.010213 is 3.4% of average load 0.297087 LDB: TIME 26382.2 LOAD: AVG 0.297087 MAX 0.32105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26382.2 LOAD: AVG 0.297087 MAX 0.32105 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26382.2 LOAD: AVG 0.297087 MAX 0.313359 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26382.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26382.2 PRESSURE: 44037500 232.085 25.4937 84.7543 25.4937 -76.8044 -458.48 84.7543 -458.48 334.405 GPRESSURE: 44037500 254.124 -39.3189 -18.2468 260.189 78.7983 -283.498 91.7609 -224.792 219.959 PRESSAVG: 44037500 13.8786 42.6264 57.3333 42.6264 68.1646 -53.0915 57.3333 -53.0915 40.2619 GPRESSAVG: 44037500 12.8999 40.1641 56.5693 42.7609 69.5439 -54.4581 56.0555 -51.2685 37.8631 TIMING: 44037500 CPU: 26383, 0.00842183/step Wall: 26383, 0.00842183/step, 13.9487 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44037500 1883.6686 10332.8903 6826.6725 75.6427 -67816.6059 -515.3205 0.0000 0.0000 21968.3847 -27244.6677 310.4463 -49213.0524 -27069.9060 310.7882 163.2285 184.2937 311316.4112 40.7684 40.1023 PRESSURE: 44038000 -279.922 -28.03 110.732 -28.03 -115.448 99.7978 110.732 99.7978 266.221 GPRESSURE: 44038000 -265.231 12.9139 259.438 -176.15 64.1414 -153.182 48.9471 54.3617 128.857 PRESSAVG: 44038000 -59.3577 -48.4044 14.7664 -48.4044 30.3765 8.75193 14.7664 8.75193 -34.8846 GPRESSAVG: 44038000 -59.9205 -48.8058 15.4548 -48.061 28.7954 9.75809 14.9339 7.82726 -34.4915 TIMING: 44038000 CPU: 26387.2, 0.00842688/step Wall: 26387.2, 0.00842688/step, 13.9558 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44038000 1868.1858 10316.7259 6815.3173 68.7498 -67971.4886 -407.6568 0.0000 0.0000 22191.4029 -27118.7636 313.5979 -49310.1666 -26939.0972 310.7895 -43.0499 -24.0775 312291.9123 -21.2886 -21.8722 PRESSURE: 44038500 -441.263 61.6414 76.5687 61.6414 -384.816 133.139 76.5687 133.139 290.124 GPRESSURE: 44038500 -430.039 212.044 204.708 -1.98588 -402.356 20.8682 -5.73546 106.831 305.639 PRESSAVG: 44038500 -36.9014 -18.5866 23.828 -18.5866 9.32899 -7.35524 23.828 -7.35524 15.7448 GPRESSAVG: 44038500 -36.2748 -18.1413 26.1094 -19.857 8.55004 -9.47816 22.6306 -7.01739 15.6517 TIMING: 44038500 CPU: 26391.4, 0.00839485/step Wall: 26391.4, 0.00839485/step, 13.9016 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44038500 1890.9168 10247.9511 6857.9351 85.2707 -67829.5386 -448.7660 0.0000 0.0000 22007.3523 -27188.8786 310.9970 -49196.2309 -27011.7309 311.3842 -178.6518 -175.5853 312186.4738 -3.9425 -4.0244 LDB: ============= START OF LOAD BALANCING ============== 26395.3 LDB: ============== END OF LOAD BALANCING =============== 26395.3 LDB: =============== DONE WITH MIGRATION ================ 26395.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26395.6 LDB: Largest compute 952 load 0.041289 is 14.0% of average load 0.295796 LDB: Average compute 0.010169 is 3.4% of average load 0.295796 LDB: TIME 26395.6 LOAD: AVG 0.295796 MAX 0.322984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26395.6 LOAD: AVG 0.295796 MAX 0.322984 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26395.6 LOAD: AVG 0.295796 MAX 0.311693 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26395.7 LDB: =============== DONE WITH MIGRATION ================ 26395.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44039000 -67.5035 250.029 189.517 250.029 -415.26 110.121 189.517 110.121 -419.223 GPRESSURE: 44039000 5.77685 65.9364 195.246 266.691 -219.871 12.9438 106.812 86.2011 -562.953 PRESSAVG: 44039000 -21.8477 -59.5358 6.51326 -59.5358 12.0999 -29.3837 6.51326 -29.3837 10.869 GPRESSAVG: 44039000 -21.7865 -61.1445 5.21417 -59.9456 12.116 -30.4979 4.76887 -30.2809 12.1923 TIMING: 44039000 CPU: 26395.6, 0.00848728/step Wall: 26395.6, 0.00848728/step, 14.0535 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44039000 1891.3427 10368.5413 6900.6709 95.1727 -67760.5384 -529.8049 0.0000 0.0000 22083.3668 -26951.2489 312.0712 -49034.6157 -26778.2074 311.9592 -300.6620 -259.0157 310706.9187 0.3737 0.8406 PRESSURE: 44039500 55.1605 -242.206 -131.069 -242.206 -350.616 89.3598 -131.069 89.3598 965.417 GPRESSURE: 44039500 -31.4812 -310.527 99.1427 -97.4655 -312.713 79.4083 -21.9879 86.0877 1024.87 PRESSAVG: 44039500 39.5267 -36.5178 -4.43683 -36.5178 26.2266 68.9339 -4.43683 68.9339 5.06528 GPRESSAVG: 44039500 44.0064 -36.234 -4.01327 -35.8508 28.9927 68.7821 -0.703535 68.0657 5.8521 TIMING: 44039500 CPU: 26399.8, 0.00838602/step Wall: 26399.8, 0.00838602/step, 13.8847 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44039500 1861.6503 10369.2673 6858.4112 68.6866 -67759.4539 -593.5114 0.0000 0.0000 21894.2603 -27300.6895 309.3988 -49194.9498 -27125.4218 311.5204 223.3207 226.8925 311075.0837 23.6062 26.2837 WRITING COORDINATES TO DCD FILE AT STEP 44040000 WRITING COORDINATES TO RESTART FILE AT STEP 44040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44040000 220.754 259.969 -398.516 259.969 -258.497 -175.457 -398.516 -175.457 316.322 GPRESSURE: 44040000 112.11 373.275 -277.553 318.971 -298.913 -233.252 -346.644 -138.713 567.39 PRESSAVG: 44040000 -3.03702 -7.26556 -10.8317 -7.26556 15.4274 50.7844 -10.8317 50.7844 0.258308 GPRESSAVG: 44040000 -3.20498 -7.69436 -11.128 -9.13662 14.2285 51.994 -11.2036 51.7237 -1.9723 TIMING: 44040000 CPU: 26404, 0.00844811/step Wall: 26404, 0.00844812/step, 13.9863 hours remaining, 3845.269531 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: 44040000 1824.0876 10382.4036 6848.7979 76.0437 -67730.5008 -670.4822 0.0000 0.0000 21871.0352 -27398.6150 309.0706 -49269.6502 -27220.6160 309.5843 92.8596 126.8623 309502.9998 4.2162 3.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44040000 LDB: ============= START OF LOAD BALANCING ============== 26408.8 LDB: ============== END OF LOAD BALANCING =============== 26408.8 LDB: =============== DONE WITH MIGRATION ================ 26408.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26409.2 LDB: Largest compute 952 load 0.041871 is 14.1% of average load 0.296737 LDB: Average compute 0.010224 is 3.4% of average load 0.296737 LDB: TIME 26409.2 LOAD: AVG 0.296737 MAX 0.319941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26409.2 LOAD: AVG 0.296737 MAX 0.319941 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26409.2 LOAD: AVG 0.296737 MAX 0.312927 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26409.2 LDB: =============== DONE WITH MIGRATION ================ 26409.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44040500 -92.049 -265.511 319.862 -265.511 37.5761 143.376 319.862 143.376 192.796 GPRESSURE: 44040500 -111.846 -340.999 202.791 -165.516 61.0549 147.692 242.453 107.793 162.771 PRESSAVG: 44040500 3.00408 -38.255 19.4251 -38.255 -46.9315 71.154 19.4251 71.154 -4.26686 GPRESSAVG: 44040500 -0.239922 -37.4077 18.9348 -37.3417 -45.6946 72.666 17.0452 71.5832 -3.92796 TIMING: 44040500 CPU: 26408.3, 0.00851873/step Wall: 26408.3, 0.00851873/step, 14.102 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44040500 1867.0216 10484.1769 6864.6750 67.5186 -67814.5508 -755.7877 0.0000 0.0000 22000.6981 -27286.2482 310.9030 -49286.9463 -27112.0549 309.7035 46.1077 37.3265 309622.5422 -16.0648 -16.6208 PRESSURE: 44041000 52.7045 -250.733 71.938 -250.733 16.4196 -287.378 71.938 -287.378 -3.97036 GPRESSURE: 44041000 240.043 -373.794 46.2621 -245.005 -43.7875 -250.718 154.48 -132.407 -47.5255 PRESSAVG: 44041000 -12.7474 30.6621 29.7298 30.6621 61.0931 72.5384 29.7298 72.5384 23.3142 GPRESSAVG: 44041000 -11.0912 30.8178 31.1665 29.7454 61.915 71.1285 30.9011 75.3876 24.2883 TIMING: 44041000 CPU: 26412.5, 0.00849362/step Wall: 26412.5, 0.00849362/step, 14.0593 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44041000 1903.6189 10313.4959 6863.8227 82.9489 -67764.7544 -726.0962 0.0000 0.0000 22022.2520 -27304.7122 311.2076 -49326.9642 -27116.8077 310.9563 21.7179 49.5765 310751.3867 23.8866 25.0374 PRESSURE: 44041500 17.9854 108.871 -157.376 108.871 -238.786 -93.9159 -157.376 -93.9159 -526.615 GPRESSURE: 44041500 46.7182 78.4581 -46.1211 182.296 -273.164 -37.8867 7.83918 -240.316 -434.168 PRESSAVG: 44041500 -24.0826 37.2493 46.7857 37.2493 63.4909 2.67587 46.7857 2.67587 1.22609 GPRESSAVG: 44041500 -23.7091 37.9544 45.7826 38.418 62.8251 3.02337 46.4017 3.94796 1.69055 TIMING: 44041500 CPU: 26416.8, 0.00842555/step Wall: 26416.8, 0.00842555/step, 13.9455 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44041500 1870.6532 10278.3952 6865.6610 78.9060 -67846.2227 -551.2852 0.0000 0.0000 21908.1781 -27395.7143 309.5955 -49303.8924 -27224.8252 309.8391 -249.1386 -220.2046 310773.6050 13.5448 13.6022 LDB: ============= START OF LOAD BALANCING ============== 26422.4 LDB: ============== END OF LOAD BALANCING =============== 26422.4 LDB: =============== DONE WITH MIGRATION ================ 26422.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26422.7 LDB: Largest compute 952 load 0.043929 is 14.8% of average load 0.296852 LDB: Average compute 0.010217 is 3.4% of average load 0.296852 LDB: TIME 26422.7 LOAD: AVG 0.296852 MAX 0.320454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26422.7 LOAD: AVG 0.296852 MAX 0.320454 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26422.7 LOAD: AVG 0.296852 MAX 0.313073 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26422.7 LDB: =============== DONE WITH MIGRATION ================ 26422.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44042000 164.158 87.6148 310.516 87.6148 443.017 169.899 310.516 169.899 740.011 GPRESSURE: 44042000 343.751 -99.9917 317.666 72.9461 390.695 76.4149 67.625 195.752 694.112 PRESSAVG: 44042000 -41.9031 5.47748 19.526 5.47748 76.8526 -20.9547 19.526 -20.9547 -26.5218 GPRESSAVG: 44042000 -40.8597 4.46845 19.1519 6.36031 77.9275 -20.8828 18.4111 -19.0444 -26.4595 TIMING: 44042000 CPU: 26421, 0.008498/step Wall: 26421, 0.00849799/step, 14.0642 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44042000 1792.5021 10230.5068 6837.0639 79.6152 -67621.9892 -621.9273 0.0000 0.0000 21938.9234 -27365.3052 310.0300 -49304.2286 -27191.2907 309.3111 449.0623 476.1860 311262.9558 2.8092 3.5361 PRESSURE: 44042500 -565.355 294.134 480.662 294.134 -644.627 -45.5687 480.662 -45.5687 121.467 GPRESSURE: 44042500 -622.178 326.861 254.405 67.9238 -459.397 -35.8773 357.492 -10.6329 134.032 PRESSAVG: 44042500 -52.7042 26.4832 -29.4497 26.4832 22.5114 -14.036 -29.4497 -14.036 -2.05664 GPRESSAVG: 44042500 -54.1934 27.7657 -28.2493 26.3237 22.3385 -13.7235 -27.1784 -12.6179 -2.2317 TIMING: 44042500 CPU: 26425.2, 0.00847161/step Wall: 26425.2, 0.00847161/step, 14.0193 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44042500 1941.3628 10155.2550 6811.5366 94.4666 -67637.5575 -770.7002 0.0000 0.0000 21961.2069 -27444.4297 310.3449 -49405.6367 -27270.3694 309.8763 -362.8384 -315.8477 310768.9076 -10.7498 -11.3622 PRESSURE: 44043000 -319.639 78.6872 30.9577 78.6872 232.851 -438.896 30.9577 -438.896 -3.44189 GPRESSURE: 44043000 -233.147 80.5875 -41.9087 21.6975 172.353 -494.621 0.782342 -497.918 -13.6881 PRESSAVG: 44043000 9.76463 -16.712 55.1158 -16.712 -16.7187 -30.6294 55.1158 -30.6294 17.9267 GPRESSAVG: 44043000 10.8696 -16.2702 54.7889 -16.1186 -19.2647 -30.0288 54.3026 -31.5065 19.2763 TIMING: 44043000 CPU: 26429.4, 0.0083686/step Wall: 26429.4, 0.0083686/step, 13.8477 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44043000 1867.2809 10328.4205 6825.0341 77.9945 -67761.0676 -626.7262 0.0000 0.0000 21980.4908 -27308.5730 310.6174 -49289.0638 -27129.9654 309.7137 -30.0766 -24.8273 312168.7890 3.6575 3.6271 PRESSURE: 44043500 -173.718 -159.635 131.406 -159.635 -85.6371 -147.699 131.406 -147.699 -202.767 GPRESSURE: 44043500 -171.974 -115.48 134.946 66.551 -149.216 -212.075 74.5836 -204.038 -103.065 PRESSAVG: 44043500 31.607 -2.68056 42.4344 -2.68056 -52.5676 -31.21 42.4344 -31.21 23.8596 GPRESSAVG: 44043500 30.6944 -2.54573 40.2547 -2.95106 -51.208 -28.9011 42.5912 -31.572 23.181 TIMING: 44043500 CPU: 26433.6, 0.00838836/step Wall: 26433.6, 0.00838836/step, 13.8792 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44043500 1809.4473 10331.9986 6870.7341 93.5991 -67538.7758 -793.7703 0.0000 0.0000 22039.4070 -27187.3599 311.4500 -49226.7670 -27014.8123 310.9648 -154.0405 -141.4184 311067.1525 0.9663 0.8891 LDB: ============= START OF LOAD BALANCING ============== 26435.9 LDB: ============== END OF LOAD BALANCING =============== 26435.9 LDB: =============== DONE WITH MIGRATION ================ 26435.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26436.2 LDB: Largest compute 952 load 0.044849 is 15.1% of average load 0.296802 LDB: Average compute 0.010193 is 3.4% of average load 0.296802 LDB: TIME 26436.2 LOAD: AVG 0.296802 MAX 0.324105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26436.2 LOAD: AVG 0.296802 MAX 0.324105 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26436.2 LOAD: AVG 0.296802 MAX 0.313019 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26436.2 LDB: =============== DONE WITH MIGRATION ================ 26436.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44044000 -289.162 -229.702 -441.683 -229.702 -237.329 174.927 -441.683 174.927 446.084 GPRESSURE: 44044000 -317.494 -248.198 -331.505 -92.2197 -7.08393 76.364 -314.834 177.045 320.782 PRESSAVG: 44044000 11.9427 35.6425 -17.5326 35.6425 -19.8538 15.4434 -17.5326 15.4434 32.6619 GPRESSAVG: 44044000 12.6299 33.6622 -16.3993 35.2726 -20.0442 13.3397 -17.9309 14.2044 31.5732 TIMING: 44044000 CPU: 26437.8, 0.00843301/step Wall: 26437.8, 0.00843301/step, 13.9519 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44044000 1886.5282 10247.1313 6792.8772 88.5181 -67393.5153 -674.8172 0.0000 0.0000 21918.1869 -27135.0907 309.7370 -49053.2777 -26970.1665 310.4461 -26.8023 -1.2650 311673.9881 8.2503 8.0530 PRESSURE: 44044500 334.047 -198.626 226.589 -198.626 -272.418 -170.158 226.589 -170.158 75.65 GPRESSURE: 44044500 412.161 -17.3025 170.484 -132.173 -111.702 -101.907 214.556 -101.283 -93.9382 PRESSAVG: 44044500 23.2894 62.1708 2.58408 62.1708 22.5882 14.6433 2.58408 14.6433 14.1394 GPRESSAVG: 44044500 20.2694 63.934 2.06556 59.1191 23.735 14.453 2.33789 16.4004 14.388 TIMING: 44044500 CPU: 26442, 0.00839528/step Wall: 26442, 0.00839528/step, 13.8884 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44044500 1897.9872 10388.8454 6881.5604 69.6097 -67526.6670 -641.7013 0.0000 0.0000 22037.2731 -26893.0926 311.4198 -48930.3657 -26724.5941 310.4496 45.7594 68.8405 311569.0520 20.0056 19.4641 PRESSURE: 44045000 -383.197 -113.92 -164.522 -113.92 184.423 223.805 -164.522 223.805 -89.5371 GPRESSURE: 44045000 -482.741 -99.5831 -6.16986 62.907 119.683 346.949 -140.772 19.9969 36.3211 PRESSAVG: 44045000 50.0985 73.061 -22.1756 73.061 -42.1513 24.3879 -22.1756 24.3879 -11.7641 GPRESSAVG: 44045000 49.8504 73.1254 -21.3927 71.963 -44.1055 24.5859 -22.1836 25.1055 -12.232 TIMING: 44045000 CPU: 26446.2, 0.00840694/step Wall: 26446.2, 0.00840694/step, 13.9065 hours remaining, 3845.269531 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: 44045000 1840.6230 10318.2364 6854.0573 89.5622 -67420.0047 -674.2211 0.0000 0.0000 22102.0553 -26889.6917 312.3353 -48991.7469 -26723.1259 311.7248 -96.1035 -108.9122 311868.3211 -1.2723 -2.1624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44045000 WRITING COORDINATES TO DCD FILE AT STEP 44045000 WRITING COORDINATES TO RESTART FILE AT STEP 44045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44045000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26449.3 LDB: ============== END OF LOAD BALANCING =============== 26449.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26449.3 LDB: ============= START OF LOAD BALANCING ============== 26449.7 LDB: Largest compute 952 load 0.040904 is 13.8% of average load 0.296664 LDB: Average compute 0.010198 is 3.4% of average load 0.296664 LDB: TIME 26449.7 LOAD: AVG 0.296664 MAX 0.322014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26449.7 LOAD: AVG 0.296664 MAX 0.322014 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26449.7 LOAD: AVG 0.296664 MAX 0.312862 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26449.7 LDB: =============== DONE WITH MIGRATION ================ 26449.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44045500 197.571 132.365 56.1012 132.365 305.236 -365.29 56.1012 -365.29 -455.801 GPRESSURE: 44045500 91.4976 -26.0277 7.18807 200.128 275.942 -217.549 97.1473 -235.408 -288.015 PRESSAVG: 44045500 7.39412 -16.4478 2.7974 -16.4478 24.4872 42.2055 2.7974 42.2055 9.84119 GPRESSAVG: 44045500 8.45004 -15.9029 2.80249 -17.0379 24.7444 42.3741 2.76641 40.7521 9.15527 TIMING: 44045500 CPU: 26450.5, 0.00842844/step Wall: 26450.5, 0.00842844/step, 13.9409 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44045500 1885.0446 10331.2617 6887.2733 79.3808 -67253.7827 -753.2430 0.0000 0.0000 21993.7718 -26830.2934 310.8051 -48824.0653 -26657.0942 311.9673 15.6685 26.4748 313442.7602 13.9075 14.1166 PRESSURE: 44046000 -221.378 -312.126 -432.992 -312.126 159.103 149.874 -432.992 149.874 -10.6789 GPRESSURE: 44046000 -194.694 -253.921 -467.098 -19.7121 201.874 98.6087 -334.887 -30.659 -55.4849 PRESSAVG: 44046000 -15.4288 21.9912 61.1172 21.9912 5.58366 -31.0678 61.1172 -31.0678 9.3249 GPRESSAVG: 44046000 -16.0462 21.0227 63.4363 21.7986 5.70704 -30.0434 63.1569 -30.3744 8.6498 TIMING: 44046000 CPU: 26454.7, 0.00842277/step Wall: 26454.7, 0.00842277/step, 13.9303 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44046000 1858.3937 10444.9828 6860.6572 84.9299 -67630.3235 -617.1825 0.0000 0.0000 22183.8955 -26814.6470 313.4918 -48998.5424 -26638.9812 311.9083 -24.3180 -16.1017 312620.0775 -0.1734 -0.5631 PRESSURE: 44046500 96.4797 -5.13171 -347.917 -5.13171 42.3462 310.595 -347.917 310.595 -320.498 GPRESSURE: 44046500 -12.4224 43.4185 -426.537 171.194 208.036 105.925 -232.185 427.085 -261.409 PRESSAVG: 44046500 -26.8627 11.5263 37.1829 11.5263 45.0031 -53.9475 37.1829 -53.9475 -32.3481 GPRESSAVG: 44046500 -27.0412 11.3365 37.3148 11.65 46.9697 -55.6035 33.9742 -54.1033 -32.3409 TIMING: 44046500 CPU: 26458.9, 0.00840602/step Wall: 26458.9, 0.00840602/step, 13.9015 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44046500 1802.5657 10273.5279 6849.3169 82.4676 -67820.4432 -597.1633 0.0000 0.0000 22216.4953 -27193.2332 313.9525 -49409.7285 -27010.7473 311.1744 -60.5574 -21.9319 312798.8511 -4.7359 -4.1375 LDB: ============= START OF LOAD BALANCING ============== 26462.8 LDB: ============== END OF LOAD BALANCING =============== 26462.8 LDB: =============== DONE WITH MIGRATION ================ 26462.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26463.1 LDB: Largest compute 754 load 0.043414 is 14.6% of average load 0.297635 LDB: Average compute 0.010219 is 3.4% of average load 0.297635 LDB: TIME 26463.1 LOAD: AVG 0.297635 MAX 0.322215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26463.1 LOAD: AVG 0.297635 MAX 0.322215 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26463.1 LOAD: AVG 0.297635 MAX 0.313645 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26463.1 LDB: =============== DONE WITH MIGRATION ================ 26463.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44047000 -84.8094 71.5038 362.328 71.5038 332.502 -142.33 362.328 -142.33 270.422 GPRESSURE: 44047000 -81.086 107.336 314.929 -88.0672 383.2 -89.0662 312.235 -141.351 251.506 PRESSAVG: 44047000 -56.8468 -13.1824 -78.2666 -13.1824 61.8005 14.5434 -78.2666 14.5434 -15.2741 GPRESSAVG: 44047000 -56.1215 -13.0924 -77.8785 -14.5781 62.2463 13.6563 -77.5953 16.0032 -14.7143 TIMING: 44047000 CPU: 26463.1, 0.00840354/step Wall: 26463.1, 0.00840354/step, 13.8962 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44047000 1816.5168 10391.0760 6892.0386 90.8414 -67585.8016 -887.7381 0.0000 0.0000 21895.8871 -27387.1798 309.4218 -49283.0669 -27207.0155 309.4266 172.7049 184.5399 311660.2455 -3.4402 -2.8631 PRESSURE: 44047500 -428.146 -174.451 -671.522 -174.451 216.745 -285.11 -671.522 -285.11 -164.851 GPRESSURE: 44047500 -232.091 -260.953 -482.134 -205.751 156.408 -546.125 -423.648 -310.022 -287.699 PRESSAVG: 44047500 -68.7723 -34.5553 -25.9872 -34.5553 76.0964 -29.4124 -25.9872 -29.4124 10.6111 GPRESSAVG: 44047500 -67.2315 -36.0429 -24.2682 -35.4694 76.1373 -28.5909 -27.408 -29.2013 10.6029 TIMING: 44047500 CPU: 26467.2, 0.00835535/step Wall: 26467.2, 0.00835535/step, 13.8153 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44047500 1882.8275 10264.3827 6854.4614 80.8914 -67771.0796 -629.5079 0.0000 0.0000 21973.2410 -27344.7835 310.5150 -49318.0244 -27167.3962 309.6590 -125.4173 -121.1272 311067.6058 5.9784 6.5029 PRESSURE: 44048000 297.996 70.8941 -153.429 70.8941 600.772 316.276 -153.429 316.276 487.279 GPRESSURE: 44048000 275.357 39.8712 -194.375 129.841 696.874 422.196 -119.043 237.931 484.762 PRESSAVG: 44048000 4.72054 -18.0207 29.3601 -18.0207 -18.9682 17.2248 29.3601 17.2248 9.45828 GPRESSAVG: 44048000 3.80357 -18.0303 28.6742 -12.8045 -17.0755 14.5325 27.1566 17.2743 8.77209 TIMING: 44048000 CPU: 26471.4, 0.00836273/step Wall: 26471.4, 0.00836273/step, 13.8264 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44048000 1855.1399 10501.2069 6846.7506 113.0269 -67832.2471 -505.2588 0.0000 0.0000 21887.7274 -27133.6541 309.3065 -49021.3816 -26966.3006 309.9974 462.0157 485.6640 310698.2387 -1.5965 -1.4999 LDB: ============= START OF LOAD BALANCING ============== 26476.2 LDB: ============== END OF LOAD BALANCING =============== 26476.2 LDB: =============== DONE WITH MIGRATION ================ 26476.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26476.5 LDB: Largest compute 754 load 0.039406 is 13.3% of average load 0.296780 LDB: Average compute 0.010218 is 3.4% of average load 0.296780 LDB: TIME 26476.5 LOAD: AVG 0.29678 MAX 0.320468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26476.5 LOAD: AVG 0.29678 MAX 0.320468 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26476.5 LOAD: AVG 0.29678 MAX 0.313041 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26476.5 LDB: =============== DONE WITH MIGRATION ================ 26476.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44048500 -17.6519 -269.213 37.7055 -269.213 -591.76 217.594 37.7055 217.594 -146.837 GPRESSURE: 44048500 -238.265 -282.368 37.6003 -77.9077 -435.639 163.562 78.9678 274.703 6.05655 PRESSAVG: 44048500 -1.39126 -17.3848 -78.0372 -17.3848 9.08683 -17.6321 -78.0372 -17.6321 18.0814 GPRESSAVG: 44048500 -2.47539 -17.2324 -79.219 -15.4586 7.79271 -17.1987 -78.1261 -18.0494 21.4876 TIMING: 44048500 CPU: 26475.7, 0.00845995/step Wall: 26475.7, 0.00845995/step, 13.9859 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44048500 1883.4279 10330.3945 6875.3704 95.4855 -67421.4037 -707.6421 0.0000 0.0000 21856.2861 -27088.0814 308.8622 -48944.3675 -26906.1641 310.4771 -252.0830 -222.6157 311743.7764 8.5923 8.9350 PRESSURE: 44049000 161.051 -308.245 -325.807 -308.245 950.282 118.244 -325.807 118.244 398.271 GPRESSURE: 44049000 248.234 -199.016 -192.045 -128.454 915.357 138.612 -222.084 4.83531 391.963 PRESSAVG: 44049000 -14.3683 -95.8961 31.8916 -95.8961 -8.47239 -16.4905 31.8916 -16.4905 4.74008 GPRESSAVG: 44049000 -14.8105 -95.0346 33.8121 -96.9121 -10.8114 -17.3926 33.581 -16.7377 5.90697 TIMING: 44049000 CPU: 26479.8, 0.00838432/step Wall: 26479.8, 0.00838433/step, 13.8598 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44049000 1836.4535 10311.7756 6854.8779 80.5673 -67811.9471 -475.9262 0.0000 0.0000 22147.2609 -27056.9382 312.9741 -49204.1991 -26879.2514 310.5237 503.2013 518.5180 310149.2188 -6.0335 -6.5716 PRESSURE: 44049500 -704.148 -119.246 127.439 -119.246 -341.863 78.401 127.439 78.401 169.551 GPRESSURE: 44049500 -651.615 -24.883 194.369 -103.776 -274.771 256.915 281.374 -21.3955 142.278 PRESSAVG: 44049500 -38.16 -16.3986 -12.1127 -16.3986 37.6124 -15.2253 -12.1127 -15.2253 5.28136 GPRESSAVG: 44049500 -39.158 -13.7053 -11.0676 -14.3253 39.7076 -14.3686 -12.7121 -14.2826 4.44304 TIMING: 44049500 CPU: 26484, 0.00839725/step Wall: 26484, 0.00839725/step, 13.88 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44049500 1807.4566 10339.7051 6925.9496 78.3972 -67504.7663 -681.0005 0.0000 0.0000 21898.0915 -27136.1668 309.4530 -49034.2583 -26965.0939 312.1588 -292.1534 -261.3692 311778.8649 1.5779 1.6642 LDB: ============= START OF LOAD BALANCING ============== 26489.6 LDB: ============== END OF LOAD BALANCING =============== 26489.6 LDB: =============== DONE WITH MIGRATION ================ 26489.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26490 LDB: Largest compute 754 load 0.040725 is 13.7% of average load 0.297923 LDB: Average compute 0.010229 is 3.4% of average load 0.297923 LDB: TIME 26490 LOAD: AVG 0.297923 MAX 0.324343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26490 LOAD: AVG 0.297923 MAX 0.324343 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26490 LOAD: AVG 0.297923 MAX 0.313635 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26490 LDB: =============== DONE WITH MIGRATION ================ 26490 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44050000 WRITING COORDINATES TO RESTART FILE AT STEP 44050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44050000 8.42059 154.475 237.512 154.475 405.574 -30.7832 237.512 -30.7832 -243.602 GPRESSURE: 44050000 113.376 124.55 300.026 85.5218 383.05 -78.9296 223.842 -63.3785 -280.99 PRESSAVG: 44050000 -87.2202 -31.5054 13.4961 -31.5054 16.6514 -50.8455 13.4961 -50.8455 7.15487 GPRESSAVG: 44050000 -85.4196 -33.1073 11.2955 -30.346 15.7094 -50.8728 15.0656 -52.0958 8.42376 TIMING: 44050000 CPU: 26488.3, 0.00843519/step Wall: 26488.3, 0.00843519/step, 13.9415 hours remaining, 3845.269531 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: 44050000 1892.8040 10369.0210 6870.6491 83.6914 -67786.6367 -666.3825 0.0000 0.0000 22041.5303 -27195.3235 311.4800 -49236.8538 -27025.0687 309.4211 56.7976 71.8119 310857.3482 -21.1380 -20.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44050000 PRESSURE: 44050500 451.555 204.51 -165.352 204.51 740.33 39.1816 -165.352 39.1816 -69.4908 GPRESSURE: 44050500 532.513 343.703 -204.767 23.6028 735.17 235.322 -175.794 98.2748 -165.561 PRESSAVG: 44050500 0.554913 -70.2595 -1.38753 -70.2595 9.00925 -8.26214 -1.38753 -8.26214 -34.697 GPRESSAVG: 44050500 2.90175 -68.7715 -0.486666 -71.2229 8.92882 -8.0707 -0.97599 -9.42288 -34.3664 TIMING: 44050500 CPU: 26492.5, 0.0083737/step Wall: 26492.5, 0.0083737/step, 13.8387 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44050500 1886.2503 10259.6995 6864.0641 72.4785 -67626.7921 -661.5154 0.0000 0.0000 22016.8407 -27188.9743 311.1311 -49205.8150 -27017.9000 310.7579 374.1315 367.3739 311280.3858 -8.3776 -7.5119 PRESSURE: 44051000 -396.51 -174.55 216.291 -174.55 71.7115 -241.505 216.291 -241.505 270.848 GPRESSURE: 44051000 -281.307 -185.333 211.303 111.159 9.45383 -258.975 272.065 -258.373 217.047 PRESSAVG: 44051000 -18.9369 -73.5751 76.4263 -73.5751 46.0022 -102.106 76.4263 -102.106 -9.94965 GPRESSAVG: 44051000 -19.8646 -74.0553 75.1681 -73.0611 45.6121 -101.206 76.9701 -100.5 -9.84549 TIMING: 44051000 CPU: 26496.6, 0.0083336/step Wall: 26496.6, 0.0083336/step, 13.7713 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44051000 1820.1142 10334.2465 6864.7314 79.4833 -67537.6624 -757.6560 0.0000 0.0000 21859.0456 -27337.6973 308.9012 -49196.7429 -27166.9902 310.0877 -17.9834 -18.2686 312398.4418 5.7052 5.3007 PRESSURE: 44051500 101.254 88.9618 -61.2721 88.9618 134.608 -228.941 -61.2721 -228.941 491.523 GPRESSURE: 44051500 248.955 -63.2571 -106.863 -204.487 155.248 -131.844 -102.501 -100.063 437.894 PRESSAVG: 44051500 -8.55209 -41.7219 -10.6798 -41.7219 12.3374 -51.0937 -10.6798 -51.0937 -8.7888 GPRESSAVG: 44051500 -8.16767 -41.8266 -9.31966 -42.4765 11.1358 -48.8333 -10.7237 -51.7662 -7.37457 TIMING: 44051500 CPU: 26500.8, 0.00835947/step Wall: 26500.8, 0.00835947/step, 13.8129 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44051500 1875.0990 10225.0466 6856.5239 93.6586 -67544.1803 -713.4841 0.0000 0.0000 21978.0071 -27229.3291 310.5823 -49207.3362 -27049.6125 309.8374 242.4619 280.6993 311255.9552 -1.6678 -1.4688 LDB: ============= START OF LOAD BALANCING ============== 26503 LDB: ============== END OF LOAD BALANCING =============== 26503 LDB: =============== DONE WITH MIGRATION ================ 26503 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26503.4 LDB: Largest compute 952 load 0.040522 is 13.7% of average load 0.295684 LDB: Average compute 0.010173 is 3.4% of average load 0.295684 LDB: TIME 26503.4 LOAD: AVG 0.295684 MAX 0.322351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26503.4 LOAD: AVG 0.295684 MAX 0.322351 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26503.4 LOAD: AVG 0.295684 MAX 0.311665 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26503.4 LDB: =============== DONE WITH MIGRATION ================ 26503.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44052000 -204.994 -213.819 -68.0791 -213.819 -207.679 -393.287 -68.0791 -393.287 -96.9938 GPRESSURE: 44052000 -331.972 45.7859 38.5394 -322.979 -257.811 -315.21 67.5904 -440.011 150.865 PRESSAVG: 44052000 37.7348 -28.8711 56.7118 -28.8711 0.0779906 -72.6659 56.7118 -72.6659 14.9096 GPRESSAVG: 44052000 37.5977 -29.624 54.1854 -27.3919 1.98515 -73.7999 58.6215 -71.7493 13.617 TIMING: 44052000 CPU: 26505, 0.00841372/step Wall: 26505, 0.00841372/step, 13.9013 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44052000 1939.8265 10348.4335 6865.8902 89.2170 -67758.8684 -580.3519 0.0000 0.0000 21878.8602 -27216.9929 309.1812 -49095.8530 -27051.0163 309.4305 -169.8890 -146.3060 311904.2690 17.5741 17.7333 PRESSURE: 44052500 264.285 413.803 -32.1567 413.803 216.651 90.8517 -32.1567 90.8517 276.908 GPRESSURE: 44052500 304.138 346.529 -13.5889 299.249 207.528 103.858 -55.9608 153.754 326.492 PRESSAVG: 44052500 -41.8126 -41.1123 18.2531 -41.1123 35.2168 -47.9499 18.2531 -47.9499 9.29706 GPRESSAVG: 44052500 -40.6264 -41.5918 19.3479 -38.6285 34.5793 -48.2898 19.664 -49.8413 8.06946 TIMING: 44052500 CPU: 26509.2, 0.00836597/step Wall: 26509.2, 0.00836597/step, 13.8213 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44052500 1883.3986 10329.5031 6868.1044 82.1662 -67849.6479 -641.6602 0.0000 0.0000 21867.4944 -27460.6413 309.0206 -49328.1357 -27289.2548 310.1764 252.6146 279.3857 310441.2982 0.9004 0.6741 PRESSURE: 44053000 -623.216 297.398 -255.591 297.398 32.5384 265.311 -255.591 265.311 196.697 GPRESSURE: 44053000 -541.483 426.767 -420.28 153.41 -82.6369 461.442 -113.089 109.447 230.738 PRESSAVG: 44053000 -10.477 -4.68133 4.63914 -4.68133 38.1721 -48.2643 4.63914 -48.2643 20.3588 GPRESSAVG: 44053000 -10.7592 -3.21395 3.62966 -7.52074 41.8634 -47.3479 6.16206 -46.4336 19.7058 TIMING: 44053000 CPU: 26513.4, 0.00842093/step Wall: 26513.4, 0.00842093/step, 13.9109 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44053000 1838.2707 10292.8825 6917.6158 80.4837 -67910.3694 -673.8757 0.0000 0.0000 21966.1106 -27488.8818 310.4142 -49454.9924 -27322.9886 309.5665 -131.3269 -131.1274 310061.7849 16.0180 16.9367 LDB: ============= START OF LOAD BALANCING ============== 26516.5 LDB: ============== END OF LOAD BALANCING =============== 26516.5 LDB: =============== DONE WITH MIGRATION ================ 26516.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26516.8 LDB: Largest compute 754 load 0.041565 is 14.0% of average load 0.297381 LDB: Average compute 0.010212 is 3.4% of average load 0.297381 LDB: TIME 26516.8 LOAD: AVG 0.297381 MAX 0.317975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26516.8 LOAD: AVG 0.297381 MAX 0.317975 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26516.8 LOAD: AVG 0.297381 MAX 0.31363 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26516.8 LDB: =============== DONE WITH MIGRATION ================ 26516.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44053500 -239.45 -68.7167 43.5781 -68.7167 -376.03 -32.6258 43.5781 -32.6258 278.311 GPRESSURE: 44053500 -176.916 -284.046 119.047 -242.382 -367.179 -89.7597 84.9011 60.1739 321.211 PRESSAVG: 44053500 -39.5976 9.87251 33.8337 9.87251 -2.73654 34.204 33.8337 34.204 -7.12992 GPRESSAVG: 44053500 -40.4734 8.79803 34.5326 10.6638 -3.39222 33.8323 34.2375 36.8925 -6.6522 TIMING: 44053500 CPU: 26517.6, 0.00838803/step Wall: 26517.6, 0.00838803/step, 13.8554 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44053500 1874.1089 10447.9309 6845.4974 81.8004 -67538.0814 -903.7145 0.0000 0.0000 21735.7687 -27456.6896 307.1591 -49192.4583 -27293.8749 308.6026 -112.3897 -74.2947 310288.1705 -16.4880 -16.8393 PRESSURE: 44054000 347.221 -143.33 6.96891 -143.33 297.168 -12.1376 6.96891 -12.1376 224.307 GPRESSURE: 44054000 480.367 -137.597 148.686 -104.255 290.849 13.6298 112.577 -93.5226 148.136 PRESSAVG: 44054000 -27.8884 -44.1822 26.0093 -44.1822 8.77255 8.821 26.0093 8.821 14.0685 GPRESSAVG: 44054000 -29.2824 -39.5614 25.535 -44.7192 9.05053 8.5972 24.6464 7.725 14.2823 TIMING: 44054000 CPU: 26521.8, 0.00837829/step Wall: 26521.8, 0.00837829/step, 13.8381 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44054000 1848.1862 10247.5711 6903.4773 77.0450 -67706.9649 -532.5485 0.0000 0.0000 21887.8985 -27275.3354 309.3089 -49163.2339 -27105.6976 308.6943 289.5655 306.4505 311726.6095 -1.6824 -1.9832 PRESSURE: 44054500 170.215 -197.956 180.473 -197.956 -417.148 63.0196 180.473 63.0196 -145.298 GPRESSURE: 44054500 155.105 48.576 210.629 -196.437 -348.525 174.397 347.313 149.366 -96.9429 PRESSAVG: 44054500 -67.6771 -35.7754 45.4737 -35.7754 32.171 -0.778958 45.4737 -0.778958 7.33018 GPRESSAVG: 44054500 -68.5589 -34.4025 44.8555 -36.5238 31.7901 -1.57365 44.84 -1.88823 7.81458 TIMING: 44054500 CPU: 26526, 0.00840025/step Wall: 26526, 0.00840025/step, 13.8732 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44054500 1861.7241 10342.9553 6869.0219 83.4939 -67515.1990 -675.3626 0.0000 0.0000 21915.9050 -27117.4613 309.7047 -49033.3664 -26947.1491 310.2544 -130.7438 -96.7876 311397.8562 -9.3920 -9.6514 LDB: ============= START OF LOAD BALANCING ============== 26529.9 LDB: ============== END OF LOAD BALANCING =============== 26529.9 LDB: =============== DONE WITH MIGRATION ================ 26529.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26530.2 LDB: Largest compute 952 load 0.043757 is 14.8% of average load 0.295755 LDB: Average compute 0.010167 is 3.4% of average load 0.295755 LDB: TIME 26530.2 LOAD: AVG 0.295755 MAX 0.325572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26530.2 LOAD: AVG 0.295755 MAX 0.325572 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26530.2 LOAD: AVG 0.295755 MAX 0.31184 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26530.3 LDB: =============== DONE WITH MIGRATION ================ 26530.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44055000 96.8717 283.701 -204.019 283.701 -234.763 57.7069 -204.019 57.7069 381.254 GPRESSURE: 44055000 4.59019 193.99 9.70273 317.011 -7.88374 28.8435 -237.124 208.538 318.941 PRESSAVG: 44055000 -19.9428 -7.56018 39.3506 -7.56018 -48.6108 -34.4288 39.3506 -34.4288 -15.7528 GPRESSAVG: 44055000 -18.7756 -6.4109 38.7938 -6.76802 -49.342 -33.004 40.1066 -36.133 -15.4653 TIMING: 44055000 CPU: 26530.2, 0.00845485/step Wall: 26530.2, 0.00845485/step, 13.9622 hours remaining, 3845.269531 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: 44055000 1869.0807 10364.1821 6813.5861 87.0080 -67511.4654 -726.9434 0.0000 0.0000 21960.2618 -27144.2901 310.3315 -49104.5519 -26976.5836 310.4081 81.1211 105.2158 311367.8605 -28.1021 -27.8610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44055000 WRITING COORDINATES TO DCD FILE AT STEP 44055000 WRITING COORDINATES TO RESTART FILE AT STEP 44055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44055500 272.665 -37.2483 52.2631 -37.2483 439.952 -41.231 52.2631 -41.231 -360.001 GPRESSURE: 44055500 312.857 98.7806 -61.9509 18.704 351.896 57.8743 220.347 41.6083 -303.47 PRESSAVG: 44055500 98.7403 54.237 -11.148 54.237 -66.7512 -2.7347 -11.148 -2.7347 17.4131 GPRESSAVG: 44055500 98.2482 51.6836 -11.4189 56.6715 -65.7088 -3.12824 -10.1267 -2.40335 17.9387 TIMING: 44055500 CPU: 26534.5, 0.00854201/step Wall: 26534.5, 0.00854201/step, 14.105 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44055500 1837.0872 10315.7058 6882.0076 81.9828 -67642.4543 -535.0505 0.0000 0.0000 21698.1603 -27362.5610 306.6277 -49060.7213 -27198.6087 310.4204 117.5383 120.4274 310255.0479 16.4674 16.8260 PRESSURE: 44056000 -214.224 -225.797 -209.416 -225.797 -230.47 331.23 -209.416 331.23 -217.131 GPRESSURE: 44056000 -107.997 -191.039 -132.627 -189.705 -250.586 345.678 -271.134 335.04 -166.375 PRESSAVG: 44056000 -78.3628 73.8439 -17.6214 73.8439 18.506 61.7725 -17.6214 61.7725 15.6293 GPRESSAVG: 44056000 -78.3112 72.9601 -17.0312 72.9335 18.0607 59.3164 -20.0251 62.0815 14.6983 TIMING: 44056000 CPU: 26538.7, 0.00843273/step Wall: 26538.7, 0.00843273/step, 13.9234 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44056000 1846.1567 10252.4647 6906.9903 89.9111 -67540.1857 -783.5191 0.0000 0.0000 21829.7745 -27398.4076 308.4876 -49228.1821 -27230.1651 308.5244 -220.6082 -174.9862 311047.7812 -14.7425 -15.1841 LDB: ============= START OF LOAD BALANCING ============== 26543.5 LDB: ============== END OF LOAD BALANCING =============== 26543.5 LDB: =============== DONE WITH MIGRATION ================ 26543.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26543.8 LDB: Largest compute 754 load 0.043341 is 14.6% of average load 0.297258 LDB: Average compute 0.010236 is 3.4% of average load 0.297258 LDB: TIME 26543.8 LOAD: AVG 0.297258 MAX 0.322884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26543.8 LOAD: AVG 0.297258 MAX 0.322884 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26543.8 LOAD: AVG 0.297258 MAX 0.313138 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26543.8 LDB: =============== DONE WITH MIGRATION ================ 26543.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44056500 -48.7975 -164.759 459.972 -164.759 -151.708 -254.434 459.972 -254.434 34.2796 GPRESSURE: 44056500 -88.2607 -298.716 389.875 -252.622 -129.694 -233.27 259.438 -315.893 78.2597 PRESSAVG: 44056500 -47.2609 32.0885 9.26306 32.0885 42.7837 29.5771 9.26306 29.5771 16.2322 GPRESSAVG: 44056500 -48.88 32.8751 10.1169 33.2841 44.5501 30.717 9.01146 30.1458 16.0991 TIMING: 44056500 CPU: 26542.9, 0.00846852/step Wall: 26542.9, 0.00846852/step, 13.9813 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44056500 1953.2651 10305.8312 6904.5824 88.0269 -67702.6107 -694.4747 0.0000 0.0000 21909.1519 -27236.2279 309.6093 -49145.3798 -27061.2705 309.6311 -55.4087 -46.5649 310197.0164 3.9183 3.9231 PRESSURE: 44057000 -249.637 279.525 247.794 279.525 227.533 137.586 247.794 137.586 181.568 GPRESSURE: 44057000 -31.4715 177.305 493.3 103.568 78.4023 129.377 406.439 284.98 220.085 PRESSAVG: 44057000 -39.3926 47.7988 37.3471 47.7988 63.1038 47.2318 37.3471 47.2318 18.0963 GPRESSAVG: 44057000 -40.2611 46.5291 38.304 48.2065 62.8647 47.9095 37.8503 50.0448 20.8241 TIMING: 44057000 CPU: 26547.1, 0.00838547/step Wall: 26547.1, 0.00838547/step, 13.843 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44057000 1848.2041 10311.2937 6825.7312 84.0507 -67841.2954 -406.7864 0.0000 0.0000 21883.8639 -27294.9381 309.2519 -49178.8021 -27129.1699 310.0040 53.1547 89.0052 311788.4233 13.9358 14.4759 PRESSURE: 44057500 -494.162 208.923 57.956 208.923 300.197 -66.4514 57.956 -66.4514 -251.798 GPRESSURE: 44057500 -241.387 227.359 156.043 112.647 82.3764 -221.94 76.7815 -83.5575 -245.733 PRESSAVG: 44057500 29.1729 8.57353 5.71473 8.57353 7.22172 23.1627 5.71473 23.1627 -13.0947 GPRESSAVG: 44057500 30.3994 9.25197 3.33416 7.75424 6.80828 20.9836 4.00713 22.0676 -13.8381 TIMING: 44057500 CPU: 26551.3, 0.00835706/step Wall: 26551.3, 0.00835706/step, 13.7949 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44057500 1869.4586 10321.8459 6920.2966 82.6278 -67740.3035 -489.9681 0.0000 0.0000 22079.6967 -26956.3461 312.0193 -49036.0428 -26784.0150 311.3891 -148.5878 -134.9143 312731.4318 7.7666 7.7898 LDB: ============= START OF LOAD BALANCING ============== 26556.9 LDB: ============== END OF LOAD BALANCING =============== 26556.9 LDB: =============== DONE WITH MIGRATION ================ 26556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26557.2 LDB: Largest compute 952 load 0.042983 is 14.5% of average load 0.295513 LDB: Average compute 0.010166 is 3.4% of average load 0.295513 LDB: TIME 26557.2 LOAD: AVG 0.295513 MAX 0.330564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26557.2 LOAD: AVG 0.295513 MAX 0.330564 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26557.2 LOAD: AVG 0.295513 MAX 0.311483 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26557.2 LDB: =============== DONE WITH MIGRATION ================ 26557.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44058000 270.68 256.145 162.908 256.145 591.19 -155.122 162.908 -155.122 -505.279 GPRESSURE: 44058000 287.218 44.0034 280.188 269.592 556.359 -176.389 -21.4859 70.7878 -370.889 PRESSAVG: 44058000 -53.0754 15.1235 16.7149 15.1235 80.6369 -19.0332 16.7149 -19.0332 3.09813 GPRESSAVG: 44058000 -52.2368 17.8471 17.0861 16.0257 80.7218 -17.4901 16.4862 -17.2277 2.44729 TIMING: 44058000 CPU: 26555.5, 0.00840153/step Wall: 26555.5, 0.00840153/step, 13.8672 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44058000 1845.3647 10329.7061 6833.7485 83.9843 -67661.8138 -567.3305 0.0000 0.0000 21893.6977 -27242.6429 309.3909 -49136.3406 -27071.2159 310.2992 118.8639 157.5627 311473.5730 10.2199 10.3108 PRESSURE: 44058500 97.0054 -85.2841 348.634 -85.2841 118.617 -146.355 348.634 -146.355 14.2081 GPRESSURE: 44058500 160.49 -122.423 424.931 -323.125 165.349 -57.5942 -78.3894 -196.825 -33.5623 PRESSAVG: 44058500 -59.6538 -57.3965 14.5676 -57.3965 32.4781 -1.59798 14.5676 -1.59798 24.5786 GPRESSAVG: 44058500 -58.3863 -56.3657 14.4686 -58.661 30.6216 -1.56895 14.1131 2.2229 24.2968 TIMING: 44058500 CPU: 26559.7, 0.00835202/step Wall: 26559.7, 0.00835202/step, 13.7843 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44058500 1784.3350 10266.1452 6885.0869 82.5962 -67669.7816 -636.0792 0.0000 0.0000 21818.6297 -27469.0678 308.3301 -49287.6975 -27289.7988 308.7607 76.6103 97.4255 311409.6534 -0.8657 -1.1559 PRESSURE: 44059000 -104.631 18.02 81.6381 18.02 75.2567 -325.878 81.6381 -325.878 -249.357 GPRESSURE: 44059000 -130.305 237.206 195.15 158.416 73.9964 -279.212 -113.267 -401.457 -113.951 PRESSAVG: 44059000 -7.48216 8.11768 -22.8702 8.11768 -38.4744 -22.7891 -22.8702 -22.7891 -6.42686 GPRESSAVG: 44059000 -7.12684 8.87112 -21.0545 9.86154 -39.2332 -22.0419 -20.6355 -24.4802 -5.22198 TIMING: 44059000 CPU: 26563.9, 0.00838032/step Wall: 26563.9, 0.00838032/step, 13.8299 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44059000 1853.3354 10355.7022 6902.6742 87.5690 -67503.2301 -756.5642 0.0000 0.0000 21849.5384 -27210.9752 308.7669 -49060.5136 -27035.7464 308.6872 -92.9104 -56.7534 311962.6332 -17.4611 -17.1940 PRESSURE: 44059500 -9.33463 2.58855 -172.008 2.58855 -185.979 207.482 -172.008 207.482 1085.66 GPRESSURE: 44059500 19.0834 81.871 -57.0038 -33.1614 -123.9 168.768 33.0921 223.88 1131.11 PRESSAVG: 44059500 -44.7331 37.5504 -23.0549 37.5504 17.4273 -12.2318 -23.0549 -12.2318 -27.5929 GPRESSAVG: 44059500 -46.4346 38.7383 -23.2355 36.4837 18.7578 -13.1276 -22.2518 -11.014 -28.3387 TIMING: 44059500 CPU: 26568.1, 0.00839672/step Wall: 26568.1, 0.00839672/step, 13.8558 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44059500 1874.0085 10282.8274 6881.1637 81.4619 -67926.4241 -568.0369 0.0000 0.0000 22022.1620 -27352.8375 311.2063 -49374.9995 -27183.7647 309.5930 296.7830 342.0982 310412.6593 -18.2996 -18.6718 LDB: ============= START OF LOAD BALANCING ============== 26570.3 LDB: ============== END OF LOAD BALANCING =============== 26570.3 LDB: =============== DONE WITH MIGRATION ================ 26570.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26570.6 LDB: Largest compute 754 load 0.044472 is 15.0% of average load 0.296400 LDB: Average compute 0.010232 is 3.5% of average load 0.296400 LDB: TIME 26570.6 LOAD: AVG 0.2964 MAX 0.320928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26570.6 LOAD: AVG 0.2964 MAX 0.320928 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26570.6 LOAD: AVG 0.2964 MAX 0.312436 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26570.6 LDB: =============== DONE WITH MIGRATION ================ 26570.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44060000 WRITING COORDINATES TO RESTART FILE AT STEP 44060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44060000 612.142 -182.872 36.6299 -182.872 225.214 -97.499 36.6299 -97.499 678.583 GPRESSURE: 44060000 697.623 -122.605 -20.2568 -295.28 232.369 149.733 -99.6913 -55.7868 706.719 PRESSAVG: 44060000 -46.49 50.5326 -11.1059 50.5326 62.0756 -7.23105 -11.1059 -7.23105 -4.05626 GPRESSAVG: 44060000 -44.9886 48.7547 -11.9187 50.7512 62.3709 -6.80519 -11.3935 -6.72892 -3.4455 TIMING: 44060000 CPU: 26572.3, 0.00845795/step Wall: 26572.3, 0.00845795/step, 13.9556 hours remaining, 3845.269531 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: 44060000 1875.8184 10218.0428 6892.1106 90.1771 -67900.2228 -298.9476 0.0000 0.0000 21902.3973 -27220.6242 309.5138 -49123.0215 -27055.1312 310.2943 505.3130 545.5703 310433.9004 3.8431 4.6456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44060000 PRESSURE: 44060500 60.2117 142.825 -290.721 142.825 -388.977 -266.496 -290.721 -266.496 -304.782 GPRESSURE: 44060500 -25.9513 141.582 -344.849 0.873485 -273.836 -211.485 -88.1849 -222.066 -338.9 PRESSAVG: 44060500 -14.3161 46.2458 68.3597 46.2458 29.2403 21.0369 68.3597 21.0369 -4.99604 GPRESSAVG: 44060500 -15.7507 47.7607 69.6845 47.1934 27.7605 20.6087 69.1928 20.0085 -5.47472 TIMING: 44060500 CPU: 26576.5, 0.00844882/step Wall: 26576.5, 0.00844882/step, 13.9394 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44060500 1870.9137 10360.4115 6905.7905 80.3072 -67748.3016 -498.5665 0.0000 0.0000 21933.9586 -27095.4867 309.9598 -49029.4452 -26920.9456 309.6825 -211.1822 -212.8959 312609.2764 3.3094 2.1783 PRESSURE: 44061000 471.316 -218.125 -273.378 -218.125 699.1 168.16 -273.378 168.16 74.2651 GPRESSURE: 44061000 605.002 -211.844 -401.891 -98.0576 553.149 87.4052 -215.008 -85.9207 93.6397 PRESSAVG: 44061000 35.6887 47.1069 66.8612 47.1069 23.1994 -55.3148 66.8612 -55.3148 2.54763 GPRESSAVG: 44061000 34.6782 47.8932 66.5511 46.2388 22.2141 -55.4536 66.9901 -55.924 2.55353 TIMING: 44061000 CPU: 26580.7, 0.00839598/step Wall: 26580.7, 0.00839598/step, 13.851 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44061000 1824.0229 10474.5261 6889.1191 96.9255 -67688.8781 -573.8145 0.0000 0.0000 21994.5269 -26983.5721 310.8158 -48978.0990 -26812.4121 311.6100 414.8937 417.2634 311842.5857 20.4786 19.8153 LDB: ============= START OF LOAD BALANCING ============== 26583.8 LDB: ============== END OF LOAD BALANCING =============== 26583.8 LDB: =============== DONE WITH MIGRATION ================ 26583.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26584.1 LDB: Largest compute 2937 load 0.039373 is 13.3% of average load 0.295294 LDB: Average compute 0.010161 is 3.4% of average load 0.295294 LDB: TIME 26584.1 LOAD: AVG 0.295294 MAX 0.324519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26584.1 LOAD: AVG 0.295294 MAX 0.324519 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26584.1 LOAD: AVG 0.295294 MAX 0.310386 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26584.1 LDB: =============== DONE WITH MIGRATION ================ 26584.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44061500 -41.5639 123.779 171.293 123.779 686.232 -147.865 171.293 -147.865 550.363 GPRESSURE: 44061500 2.42684 -222.907 180.901 21.5256 568.776 -132.924 255.171 -166.945 551.062 PRESSAVG: 44061500 18.7907 75.4835 16.6375 75.4835 39.8958 52.2751 16.6375 52.2751 -2.23783 GPRESSAVG: 44061500 19.5878 74.4003 16.2051 74.7616 41.9658 50.8168 14.5892 50.832 -1.10508 TIMING: 44061500 CPU: 26584.9, 0.00840416/step Wall: 26584.9, 0.00840416/step, 13.8634 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44061500 1847.6719 10430.9397 6824.7439 88.4063 -67999.4408 -411.2247 0.0000 0.0000 22117.5385 -27101.3651 312.5541 -49218.9036 -26932.0224 312.3275 398.3434 374.0880 310557.5944 18.8162 20.1495 PRESSURE: 44062000 81.7337 36.3348 -454.782 36.3348 102.876 -94.8728 -454.782 -94.8728 -84.2457 GPRESSURE: 44062000 109.985 -36.0987 -428.965 -22.6784 65.1818 62.1386 -197.766 -99.2712 -29.7056 PRESSAVG: 44062000 -24.731 40.7842 46.4468 40.7842 -15.9269 12.5074 46.4468 12.5074 -3.18414 GPRESSAVG: 44062000 -24.0311 40.1438 46.5431 42.3553 -16.8186 13.5564 48.2939 14.7274 -4.16692 TIMING: 44062000 CPU: 26589.1, 0.008382/step Wall: 26589.1, 0.008382/step, 13.8256 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44062000 1867.9941 10306.1235 6908.4164 97.3674 -67714.8325 -576.0998 0.0000 0.0000 22005.4583 -27105.5726 310.9702 -49111.0309 -26931.2923 311.6032 33.4546 48.4869 310273.9018 -14.6140 -15.0055 PRESSURE: 44062500 -166.8 -161.419 169.137 -161.419 -477.121 132.457 169.137 132.457 -219.758 GPRESSURE: 44062500 -74.6334 -189.673 203.928 -101.028 -382.666 -31.4123 65.4804 244.348 -380.859 PRESSAVG: 44062500 -8.29545 10.6286 15.7007 10.6286 -6.59275 23.3369 15.7007 23.3369 6.12661 GPRESSAVG: 44062500 -9.51968 11.3634 16.6303 11.5891 -6.41486 22.2926 13.2237 23.2942 6.40318 TIMING: 44062500 CPU: 26593.3, 0.00831286/step Wall: 26593.3, 0.00831286/step, 13.7104 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44062500 1875.0077 10140.1223 6908.6917 76.4806 -67930.6524 -655.1308 0.0000 0.0000 22172.2553 -27413.2255 313.3273 -49585.4809 -27229.7318 310.1360 -287.8927 -279.3860 312367.1875 -2.9205 -3.1771 LDB: ============= START OF LOAD BALANCING ============== 26597.2 LDB: ============== END OF LOAD BALANCING =============== 26597.2 LDB: =============== DONE WITH MIGRATION ================ 26597.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26597.5 LDB: Largest compute 952 load 0.047009 is 15.8% of average load 0.296738 LDB: Average compute 0.010233 is 3.4% of average load 0.296738 LDB: TIME 26597.5 LOAD: AVG 0.296738 MAX 0.318773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26597.5 LOAD: AVG 0.296738 MAX 0.318773 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26597.5 LOAD: AVG 0.296738 MAX 0.31288 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26597.5 LDB: =============== DONE WITH MIGRATION ================ 26597.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44063000 -330.124 -4.05902 1.5301 -4.05902 308.456 276.536 1.5301 276.536 76.747 GPRESSURE: 44063000 -166.029 129.837 26.7977 -152.913 278.208 298.31 18.5683 214.453 20.9124 PRESSAVG: 44063000 40.2456 -58.2029 39.7946 -58.2029 39.5137 0.292332 39.7946 0.292332 -0.620337 GPRESSAVG: 44063000 41.0866 -58.6587 39.8251 -58.0176 38.8175 2.11216 40.887 -1.57143 -1.03076 TIMING: 44063000 CPU: 26597.5, 0.00840243/step Wall: 26597.5, 0.00840243/step, 13.857 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44063000 1863.8909 10300.5284 6883.7818 79.4317 -67816.7258 -655.2653 0.0000 0.0000 21964.9395 -27379.4189 310.3977 -49344.3584 -27205.4336 309.5914 18.3599 44.3638 309295.1451 26.3797 26.2911 PRESSURE: 44063500 -588.863 -19.4815 359.863 -19.4815 -542.121 29.8444 359.863 29.8444 -467.731 GPRESSURE: 44063500 -468.897 85.4545 359.225 -102.591 -430.285 -64.5448 121.111 237.67 -549.967 PRESSAVG: 44063500 -23.9565 -34.2663 62.7628 -34.2663 11.4925 25.6055 62.7628 25.6055 18.2049 GPRESSAVG: 44063500 -25.062 -35.2743 62.8654 -34.3521 13.1669 25.5173 64.1727 25.4129 19.9604 TIMING: 44063500 CPU: 26601.6, 0.00835008/step Wall: 26601.6, 0.00835008/step, 13.7695 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44063500 1846.8191 10255.4173 6889.5453 72.5427 -67790.8449 -790.9575 0.0000 0.0000 21813.8554 -27703.6226 308.2626 -49517.4779 -27522.7996 309.1124 -532.9053 -483.0497 310480.7002 1.9136 2.6884 PRESSURE: 44064000 -546.973 -116.938 598.333 -116.938 -610.077 -165.922 598.333 -165.922 -229.243 GPRESSURE: 44064000 -526.363 -44.1179 470.527 -142.366 -570.107 -304.79 410.366 -183.855 -228.51 PRESSAVG: 44064000 -113.057 -32.3459 136.325 -32.3459 64.8817 23.4505 136.325 23.4505 -9.57461 GPRESSAVG: 44064000 -113.575 -30.4009 136.915 -29.8565 63.7287 22.5043 135.91 25.1073 -10.6451 TIMING: 44064000 CPU: 26605.8, 0.00833542/step Wall: 26605.8, 0.00833542/step, 13.7442 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44064000 1913.9214 10296.4941 6847.0536 76.3608 -68149.4298 -582.0660 0.0000 0.0000 21783.3197 -27814.3462 307.8311 -49597.6659 -27648.4928 308.2744 -462.0978 -441.6598 311741.7023 -19.2499 -20.1637 LDB: ============= START OF LOAD BALANCING ============== 26610.5 LDB: ============== END OF LOAD BALANCING =============== 26610.5 LDB: =============== DONE WITH MIGRATION ================ 26610.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26610.9 LDB: Largest compute 754 load 0.043060 is 14.4% of average load 0.298186 LDB: Average compute 0.010242 is 3.4% of average load 0.298186 LDB: TIME 26610.9 LOAD: AVG 0.298186 MAX 0.318528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26610.9 LOAD: AVG 0.298186 MAX 0.318528 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26610.9 LOAD: AVG 0.298186 MAX 0.314083 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26610.9 LDB: =============== DONE WITH MIGRATION ================ 26610.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44064500 -259.789 -35.924 -247.881 -35.924 -454.381 100.37 -247.881 100.37 -232.184 GPRESSURE: 44064500 -230.841 -27.4555 -234.136 172.933 -370.006 53.7904 47.5938 15.9876 -294.795 PRESSAVG: 44064500 -108.41 25.3555 59.668 25.3555 51.7307 18.2846 59.668 18.2846 5.38307 GPRESSAVG: 44064500 -109.992 26.7147 59.6631 23.9512 51.9365 16.4489 60.2118 19.5605 5.13247 TIMING: 44064500 CPU: 26610, 0.0083504/step Wall: 26610, 0.0083504/step, 13.7677 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44064500 1871.2374 10364.7495 6877.8726 91.5875 -67930.4106 -675.8270 0.0000 0.0000 21824.1066 -27576.6840 308.4075 -49400.7906 -27401.7261 308.4098 -315.4511 -298.5472 310457.0860 -17.0986 -17.6412 WRITING COORDINATES TO DCD FILE AT STEP 44065000 WRITING COORDINATES TO RESTART FILE AT STEP 44065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44065000 105.101 197.306 274.365 197.306 314.143 -323.189 274.365 -323.189 32.5033 GPRESSURE: 44065000 123.558 60.6006 283.77 59.1919 340.566 -288.808 193.636 -414.313 34.8955 PRESSAVG: 44065000 -50.1497 58.6417 -63.5057 58.6417 79.2661 -0.673222 -63.5057 -0.673222 2.44133 GPRESSAVG: 44065000 -51.2354 62.572 -62.2486 56.4863 79.4768 0.70244 -60.6397 -0.0358205 3.75269 TIMING: 44065000 CPU: 26614.2, 0.008406/step Wall: 26614.2, 0.008406/step, 13.8582 hours remaining, 3845.269531 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: 44065000 1879.1148 10290.2300 6909.7151 83.7783 -67902.8865 -645.7152 0.0000 0.0000 21906.7044 -27479.0592 309.5747 -49385.7636 -27300.9267 309.7844 150.5825 166.3397 310782.4183 10.5193 10.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44065000 PRESSURE: 44065500 -135.522 51.3888 146.401 51.3888 -497.17 -13.2898 146.401 -13.2898 -614.47 GPRESSURE: 44065500 -241.433 4.51914 267.172 267.588 -331.523 -43.2026 134.467 -27.809 -605.77 PRESSAVG: 44065500 -45.9348 19.4584 8.49987 19.4584 37.9984 -18.6407 8.49987 -18.6407 29.8332 GPRESSAVG: 44065500 -48.1337 17.7743 9.2608 19.6784 39.8658 -16.5662 9.07603 -15.9429 29.044 TIMING: 44065500 CPU: 26618.4, 0.00835392/step Wall: 26618.4, 0.00835392/step, 13.7712 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44065500 1850.4105 10363.4845 6905.7806 88.8291 -67765.9025 -860.8162 0.0000 0.0000 21875.3881 -27542.8259 309.1322 -49418.2140 -27366.5133 308.4967 -415.7206 -392.9088 310236.8784 7.2989 6.9254 LDB: ============= START OF LOAD BALANCING ============== 26624 LDB: ============== END OF LOAD BALANCING =============== 26624 LDB: =============== DONE WITH MIGRATION ================ 26624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26624.3 LDB: Largest compute 952 load 0.040780 is 13.8% of average load 0.295575 LDB: Average compute 0.010181 is 3.4% of average load 0.295575 LDB: TIME 26624.3 LOAD: AVG 0.295575 MAX 0.323189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26624.3 LOAD: AVG 0.295575 MAX 0.323189 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26624.3 LOAD: AVG 0.295575 MAX 0.311712 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26624.3 LDB: =============== DONE WITH MIGRATION ================ 26624.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44066000 -169.823 152.935 382.861 152.935 66.0822 170.165 382.861 170.165 -18.2173 GPRESSURE: 44066000 -331.715 128.616 461.259 51.2769 87.6065 41.3745 356.041 239.989 166.89 PRESSAVG: 44066000 29.5931 20.1008 59.2646 20.1008 -11.5519 -17.0227 59.2646 -17.0227 17.3611 GPRESSAVG: 44066000 30.5434 20.5529 58.8767 19.5986 -11.4325 -18.1676 56.5665 -18.836 17.2337 TIMING: 44066000 CPU: 26622.6, 0.00842199/step Wall: 26622.6, 0.00842199/step, 13.8822 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44066000 1865.8910 10397.8633 6871.8988 71.6057 -67836.5938 -624.0428 0.0000 0.0000 22022.3172 -27231.0606 311.2085 -49253.3778 -27068.8871 309.7632 -40.6526 -25.7395 311580.8271 11.8007 12.1149 PRESSURE: 44066500 -254.391 227.625 258.77 227.625 -361.294 -204.757 258.77 -204.757 -534.214 GPRESSURE: 44066500 -380.789 226.52 202.08 474.097 -294.941 -61.14 96.9792 -289.481 -398.765 PRESSAVG: 44066500 -37.1574 44.5264 -0.18547 44.5264 14.7508 28.411 -0.18547 28.411 4.8672 GPRESSAVG: 44066500 -37.8233 43.1827 0.844426 46.1492 17.2745 27.6516 1.28522 31.0884 5.90089 TIMING: 44066500 CPU: 26626.8, 0.00836261/step Wall: 26626.8, 0.0083626/step, 13.7832 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44066500 1889.0219 10306.4586 6897.4096 92.5257 -67553.9975 -785.0266 0.0000 0.0000 21914.8376 -27238.7707 309.6896 -49153.6083 -27072.0516 310.4485 -383.2994 -358.1649 311622.1648 -5.8465 -4.8826 PRESSURE: 44067000 271.308 1.53812 46.7667 1.53812 -45.3765 -44.5973 46.7667 -44.5973 -19.6167 GPRESSURE: 44067000 294.447 107.191 82.8365 40.7925 157.687 -23.2356 40.9966 135.793 -159.532 PRESSAVG: 44067000 -35.9266 17.4634 -21.5139 17.4634 57.1462 -28.4139 -21.5139 -28.4139 30.7539 GPRESSAVG: 44067000 -35.63 18.3133 -20.7093 16.5 57.1986 -26.619 -22.3345 -28.9109 30.224 TIMING: 44067000 CPU: 26630.9, 0.00835831/step Wall: 26630.9, 0.00835831/step, 13.775 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44067000 1846.8604 10190.4567 6908.9316 85.2760 -67736.7867 -681.8828 0.0000 0.0000 21748.1595 -27638.9853 307.3342 -49387.1448 -27474.1181 310.1790 68.7717 97.5342 310999.2611 17.3245 17.2642 PRESSURE: 44067500 -351.237 -91.1618 -76.1143 -91.1618 182.434 254.769 -76.1143 254.769 -320.741 GPRESSURE: 44067500 -264.287 -108.499 12.3086 91.9509 87.416 332.826 146.121 275.826 -203.712 PRESSAVG: 44067500 -65.5134 2.23131 -44.4298 2.23131 46.7238 -27.4356 -44.4298 -27.4356 6.59351 GPRESSAVG: 44067500 -62.9522 2.37037 -44.2306 3.34939 47.9199 -29.1071 -43.8837 -28.7801 8.95714 TIMING: 44067500 CPU: 26635.1, 0.00834564/step Wall: 26635.1, 0.00834564/step, 13.7529 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44067500 1827.9390 10289.6296 6847.7289 79.0821 -67901.8088 -645.0074 0.0000 0.0000 22009.1368 -27493.2998 311.0222 -49502.4366 -27326.9667 308.7893 -163.1814 -126.8608 309275.5432 -4.0654 -2.0251 LDB: ============= START OF LOAD BALANCING ============== 26637.3 LDB: ============== END OF LOAD BALANCING =============== 26637.3 LDB: =============== DONE WITH MIGRATION ================ 26637.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26637.7 LDB: Largest compute 1114 load 0.042605 is 14.3% of average load 0.297881 LDB: Average compute 0.010243 is 3.4% of average load 0.297881 LDB: TIME 26637.7 LOAD: AVG 0.297881 MAX 0.319974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26637.7 LOAD: AVG 0.297881 MAX 0.319974 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26637.7 LOAD: AVG 0.297881 MAX 0.314147 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26637.7 LDB: =============== DONE WITH MIGRATION ================ 26637.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44068000 -142.996 327.833 -16.5189 327.833 -221.096 -274.903 -16.5189 -274.903 629.351 GPRESSURE: 44068000 40.1065 143.732 -128.599 354.438 -279.342 -350.702 -10.5696 -225.893 629.421 PRESSAVG: 44068000 -18.016 -34.0095 -10.5355 -34.0095 -31.5045 -72.727 -10.5355 -72.727 20.6571 GPRESSAVG: 44068000 -20.0989 -33.5526 -10.0446 -35.873 -33.4746 -71.3729 -13.6603 -71.5882 21.7332 TIMING: 44068000 CPU: 26639.3, 0.00836507/step Wall: 26639.3, 0.00836507/step, 13.7838 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44068000 1875.6372 10358.6271 6836.3750 97.7529 -67593.7593 -817.8198 0.0000 0.0000 21853.9324 -27389.2545 308.8290 -49243.1869 -27211.0526 309.3012 88.4195 130.0620 309924.6851 -9.6211 -10.6134 PRESSURE: 44068500 -238.001 23.9169 140.146 23.9169 9.70864 79.2365 140.146 79.2365 61.3436 GPRESSURE: 44068500 -156.822 191.514 190.729 -21.3352 4.62603 18.6401 43.5031 186.173 41.797 PRESSAVG: 44068500 21.8464 -6.85086 -17.362 -6.85086 27.5169 52.6419 -17.362 52.6419 -12.6911 GPRESSAVG: 44068500 22.1965 -6.96567 -16.5248 -6.93708 28.248 50.6624 -19.393 50.6752 -11.582 TIMING: 44068500 CPU: 26643.5, 0.00838308/step Wall: 26643.5, 0.00838308/step, 13.8123 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44068500 1851.0122 10183.3463 6898.0876 81.4120 -67731.0025 -650.0347 0.0000 0.0000 22033.6464 -27333.5328 311.3686 -49367.1792 -27153.8408 310.3972 -55.6495 -36.7998 311243.6330 12.2241 12.9542 PRESSURE: 44069000 226.273 -189.04 3.24814 -189.04 712.56 211.253 3.24814 211.253 -102.394 GPRESSURE: 44069000 401.331 27.6553 66.2288 -43.1031 586.861 260.305 400.846 124.132 -95.747 PRESSAVG: 44069000 -40.3035 -48.8526 29.1639 -48.8526 70.1685 -7.17073 29.1639 -7.17073 20.24 GPRESSAVG: 44069000 -40.942 -48.2495 27.3008 -49.297 69.9458 -7.01982 30.4636 -8.66597 22.4491 TIMING: 44069000 CPU: 26647.7, 0.00838195/step Wall: 26647.7, 0.00838195/step, 13.8093 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44069000 1860.1860 10278.2748 6859.2685 71.9902 -67897.3505 -517.4939 0.0000 0.0000 21882.7435 -27462.3815 309.2361 -49345.1250 -27293.4192 309.9444 278.8131 297.4816 310336.5709 16.7016 17.1510 LDB: ============= START OF LOAD BALANCING ============== 26650.7 LDB: ============== END OF LOAD BALANCING =============== 26650.7 LDB: =============== DONE WITH MIGRATION ================ 26650.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26651.1 LDB: Largest compute 754 load 0.041109 is 13.8% of average load 0.297531 LDB: Average compute 0.010213 is 3.4% of average load 0.297531 LDB: TIME 26651.1 LOAD: AVG 0.297531 MAX 0.318631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26651.1 LOAD: AVG 0.297531 MAX 0.318631 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26651.1 LOAD: AVG 0.297531 MAX 0.313737 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26651.1 LDB: =============== DONE WITH MIGRATION ================ 26651.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44069500 -176.25 -142.276 -268.384 -142.276 114.468 -233.526 -268.384 -233.526 -77.4552 GPRESSURE: 44069500 -39.7378 -31.1433 -388.415 -120.602 61.8605 -188.575 -165.283 -245.264 -130.755 PRESSAVG: 44069500 -34.6476 -44.6132 -32.0365 -44.6132 43.5987 -50.7871 -32.0365 -50.7871 -2.72605 GPRESSAVG: 44069500 -36.5418 -44.3975 -34.4914 -45.4815 44.5895 -52.6103 -31.6716 -50.9042 -3.47084 TIMING: 44069500 CPU: 26651.9, 0.00836521/step Wall: 26651.9, 0.00836522/step, 13.7805 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44069500 1829.5050 10332.8291 6857.2527 70.2214 -67795.2488 -595.8260 0.0000 0.0000 22071.5441 -27229.7227 311.9041 -49301.2667 -27057.1979 309.8065 -46.4124 -36.2108 310754.2033 2.0750 1.5256 WRITING COORDINATES TO DCD FILE AT STEP 44070000 WRITING COORDINATES TO RESTART FILE AT STEP 44070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44070000 624.893 7.07514 368.645 7.07514 -454.223 -239.428 368.645 -239.428 -369.582 GPRESSURE: 44070000 518.242 -74.793 235.757 186.539 -287.213 23.9233 121.297 -431.434 -428.1 PRESSAVG: 44070000 0.920529 67.9635 -2.29557 67.9635 19.898 -63.101 -2.29557 -63.101 -18.8597 GPRESSAVG: 44070000 1.05127 67.5383 -0.194173 66.8687 20.5075 -62.031 -0.982279 -60.6481 -18.0658 TIMING: 44070000 CPU: 26656.1, 0.00854829/step Wall: 26656.1, 0.00854829/step, 14.0809 hours remaining, 3845.269531 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: 44070000 1848.8655 10387.9714 6792.0441 86.5862 -67554.6855 -750.9675 0.0000 0.0000 21862.9901 -27327.1958 308.9570 -49190.1859 -27159.5015 310.2018 -66.3039 -65.6905 311218.7820 0.6529 1.1643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44070000 PRESSURE: 44070500 -106.617 70.3488 19.1529 70.3488 -242.918 -264.636 19.1529 -264.636 15.5742 GPRESSURE: 44070500 -173.366 175.914 227.199 -23.6066 -20.1275 -185.914 -95.7703 -0.835486 -140.931 PRESSAVG: 44070500 -46.3128 43.1193 21.4289 43.1193 78.2658 -55.404 21.4289 -55.404 0.317286 GPRESSAVG: 44070500 -45.5176 41.4112 21.4959 41.9202 78.3438 -55.6453 21.6027 -57.1069 1.1012 TIMING: 44070500 CPU: 26660.3, 0.00837604/step Wall: 26660.3, 0.00837604/step, 13.796 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44070500 1918.5895 10407.9942 6910.0792 87.9393 -67486.3242 -715.9551 0.0000 0.0000 22019.5765 -26858.1006 311.1698 -48877.6771 -26691.8356 311.1937 -111.3202 -111.4749 309648.7963 10.7567 11.3091 LDB: ============= START OF LOAD BALANCING ============== 26664.2 LDB: ============== END OF LOAD BALANCING =============== 26664.2 LDB: =============== DONE WITH MIGRATION ================ 26664.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26664.6 LDB: Largest compute 754 load 0.040173 is 13.5% of average load 0.296794 LDB: Average compute 0.010206 is 3.4% of average load 0.296794 LDB: TIME 26664.6 LOAD: AVG 0.296794 MAX 0.317123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26664.6 LOAD: AVG 0.296794 MAX 0.317123 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26664.6 LOAD: AVG 0.296794 MAX 0.313064 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26664.6 LDB: =============== DONE WITH MIGRATION ================ 26664.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44071000 135.342 146.706 291.069 146.706 15.0023 -290.83 291.069 -290.83 141.286 GPRESSURE: 44071000 289.267 184.553 386.715 108.249 13.9777 -336.192 294.314 -412.106 37.7311 PRESSAVG: 44071000 -38.8356 5.3287 -8.68434 5.3287 48.5052 -27.7305 -8.68434 -27.7305 1.83491 GPRESSAVG: 44071000 -36.9889 5.3705 -9.0895 3.48396 49.5814 -27.3865 -7.84362 -25.4885 0.342717 TIMING: 44071000 CPU: 26664.5, 0.00838546/step Wall: 26664.5, 0.00838546/step, 13.8104 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44071000 1870.7941 10221.5211 6886.5532 81.4362 -67523.1032 -760.5633 0.0000 0.0000 21974.8189 -27248.5430 310.5373 -49223.3619 -27074.6341 310.3525 97.2104 113.6587 311789.8511 3.8348 4.3117 PRESSURE: 44071500 -968.688 162.372 23.3789 162.372 106.503 74.1727 23.3789 74.1727 -570.459 GPRESSURE: 44071500 -756.886 261.895 -105.986 169.309 105.929 191.437 29.1203 -62.0989 -695.917 PRESSAVG: 44071500 -0.987741 24.3076 -26.8665 24.3076 37.7825 -56.1525 -26.8665 -56.1525 16.4957 GPRESSAVG: 44071500 -1.81266 23.3867 -24.6527 24.5295 37.1607 -54.7847 -25.3948 -55.6208 18.0898 TIMING: 44071500 CPU: 26668.7, 0.00836193/step Wall: 26668.7, 0.00836193/step, 13.7705 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44071500 1830.0868 10415.8029 6851.0038 75.3150 -67464.2928 -769.5993 0.0000 0.0000 21983.4697 -27078.2140 310.6595 -49061.6837 -26911.5119 309.9105 -477.5482 -448.9580 310962.6544 17.7635 17.8126 PRESSURE: 44072000 -8.95082 -171.045 39.4208 -171.045 212.739 -51.0373 39.4208 -51.0373 -86.8574 GPRESSURE: 44072000 80.5207 -255.181 -70.1764 -177.826 184.74 -77.8036 44.2662 7.63723 -117.448 PRESSAVG: 44072000 16.1047 53.7924 -12.1187 53.7924 5.24291 -0.41421 -12.1187 -0.41421 -24.2537 GPRESSAVG: 44072000 16.7183 54.74 -12.0703 53.4845 3.54494 1.22452 -11.6195 1.46503 -23.1422 TIMING: 44072000 CPU: 26672.9, 0.00838901/step Wall: 26672.9, 0.00838901/step, 13.8139 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44072000 1943.8448 10289.9132 6834.7147 84.4285 -67656.3484 -705.5506 0.0000 0.0000 22120.7568 -27088.2410 312.5996 -49208.9978 -26908.1001 311.5770 38.9770 49.2711 311693.8730 -0.9687 -0.9597 LDB: ============= START OF LOAD BALANCING ============== 26677.6 LDB: ============== END OF LOAD BALANCING =============== 26677.6 LDB: =============== DONE WITH MIGRATION ================ 26677.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26678 LDB: Largest compute 754 load 0.039778 is 13.5% of average load 0.295532 LDB: Average compute 0.010147 is 3.4% of average load 0.295532 LDB: TIME 26678 LOAD: AVG 0.295532 MAX 0.321969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26678 LOAD: AVG 0.295532 MAX 0.321969 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26678 LOAD: AVG 0.295532 MAX 0.311259 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26678 LDB: =============== DONE WITH MIGRATION ================ 26678 Info: useSync: 1 useProxySync: 0 PRESSURE: 44072500 626.382 354.699 155.03 354.699 305.99 -298.164 155.03 -298.164 892.057 GPRESSURE: 44072500 600.61 220.872 211.385 190.846 192.228 -456.385 159.357 -223.024 1056.72 PRESSAVG: 44072500 20.4805 45.2927 -75.0563 45.2927 -39.5433 -19.1051 -75.0563 -19.1051 7.63519 GPRESSAVG: 44072500 22.7042 44.5028 -76.6791 43.8444 -37.4941 -21.8635 -76.783 -20.6216 5.66227 TIMING: 44072500 CPU: 26677.1, 0.00837691/step Wall: 26677.1, 0.00837691/step, 13.7928 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44072500 1863.1071 10309.8646 6847.6601 91.3789 -68009.8226 -400.5959 0.0000 0.0000 22033.8112 -27264.5965 311.3709 -49298.4078 -27090.3635 311.1200 608.1428 616.5198 311154.9297 -3.8092 -3.0425 PRESSURE: 44073000 90.4761 -470.439 83.6687 -470.439 154.682 -476.108 83.6687 -476.108 -574.524 GPRESSURE: 44073000 189.596 -362.997 -35.1526 -342.258 89.6401 -461.187 51.8989 -457.606 -597.789 PRESSAVG: 44073000 3.2873 20.1866 -56.3494 20.1866 3.86199 -5.8775 -56.3494 -5.8775 -2.5861 GPRESSAVG: 44073000 3.91985 20.8053 -54.9972 19.8146 2.20603 -4.73518 -56.8609 -6.23705 -1.74643 TIMING: 44073000 CPU: 26681.3, 0.00835333/step Wall: 26681.3, 0.00835333/step, 13.7528 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44073000 1850.9399 10302.2358 6893.0114 80.5081 -67640.5366 -724.2819 0.0000 0.0000 21935.3645 -27302.7588 309.9797 -49238.1233 -27124.3017 310.0849 -109.7887 -106.1844 310950.4964 1.5211 1.4598 PRESSURE: 44073500 -36.2536 134.314 395.428 134.314 392.941 640.189 395.428 640.189 -87.6386 GPRESSURE: 44073500 134.426 65.728 538.564 202.485 403.513 668.954 169.043 557.537 -289.218 PRESSAVG: 44073500 -36.5179 32.4382 -4.63541 32.4382 49.3718 18.4035 -4.63541 18.4035 -3.53498 GPRESSAVG: 44073500 -36.9343 30.7436 -4.01941 31.2157 50.4373 15.1361 -6.05226 17.2429 -2.40879 TIMING: 44073500 CPU: 26685.4, 0.00838002/step Wall: 26685.4, 0.00838002/step, 13.7956 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44073500 1894.1422 10328.8819 6908.2368 87.3416 -67633.8333 -622.6195 0.0000 0.0000 22029.8135 -27008.0368 311.3144 -49037.8503 -26826.1958 310.5181 89.6828 82.9068 310100.4688 3.1063 3.6980 LDB: ============= START OF LOAD BALANCING ============== 26691 LDB: ============== END OF LOAD BALANCING =============== 26691 LDB: =============== DONE WITH MIGRATION ================ 26691 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26691.4 LDB: Largest compute 754 load 0.038750 is 13.0% of average load 0.297117 LDB: Average compute 0.010225 is 3.4% of average load 0.297117 LDB: TIME 26691.4 LOAD: AVG 0.297117 MAX 0.319042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26691.4 LOAD: AVG 0.297117 MAX 0.319042 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26691.4 LOAD: AVG 0.297117 MAX 0.313228 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26691.4 LDB: =============== DONE WITH MIGRATION ================ 26691.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44074000 461.67 -233.782 -112.757 -233.782 656.699 64.2424 -112.757 64.2424 887.059 GPRESSURE: 44074000 625.26 -196.712 -126.133 -73.9547 741.349 36.0358 -88.6916 262.347 802.42 PRESSAVG: 44074000 -35.2015 -28.569 23.6062 -28.569 40.6032 -0.908226 23.6062 -0.908226 -23.424 GPRESSAVG: 44074000 -36.126 -27.0681 21.5336 -29.8921 40.4261 1.47514 22.9766 0.980918 -23.4718 TIMING: 44074000 CPU: 26689.6, 0.00838245/step Wall: 26689.6, 0.00838245/step, 13.7984 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44074000 1787.3161 10279.7286 6923.7111 84.7293 -68115.6646 -469.3054 0.0000 0.0000 22015.3742 -27494.1107 311.1104 -49509.4849 -27315.5940 310.1926 668.4761 723.0095 310162.7727 -6.0075 -6.3906 PRESSURE: 44074500 568.186 -20.7237 312.014 -20.7237 203.597 97.9391 312.014 97.9391 293.573 GPRESSURE: 44074500 591.526 -97.1382 315.359 -19.6903 175.884 68.8156 268.277 209.293 341.695 PRESSAVG: 44074500 4.67946 -23.7155 -22.2956 -23.7155 57.3679 12.5074 -22.2956 12.5074 24.4019 GPRESSAVG: 44074500 5.6208 -22.6037 -21.8169 -21.5736 57.5112 12.9377 -19.9626 11.7039 24.4536 TIMING: 44074500 CPU: 26693.8, 0.00836749/step Wall: 26693.8, 0.00836749/step, 13.7727 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44074500 1840.5701 10201.3692 6901.1126 76.4246 -67893.4076 -520.4345 0.0000 0.0000 21828.7714 -27565.5942 308.4734 -49394.3656 -27393.2472 309.9541 355.1184 369.7014 310075.5655 28.8164 29.1952 WRITING COORDINATES TO DCD FILE AT STEP 44075000 WRITING COORDINATES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44075000 349.474 -379.849 319.516 -379.849 -342.564 -131.724 319.516 -131.724 562.909 GPRESSURE: 44075000 336.615 -386.064 173.826 -339.703 -321.773 -115.632 315.178 -76.9144 612.454 PRESSAVG: 44075000 25.4706 27.3269 -10.887 27.3269 0.0974586 -14.2999 -10.887 -14.2999 -1.89259 GPRESSAVG: 44075000 24.9642 26.3047 -9.6285 26.5681 1.70844 -14.2345 -12.7292 -13.3288 -2.05571 TIMING: 44075000 CPU: 26698, 0.0084048/step Wall: 26698, 0.0084048/step, 13.8329 hours remaining, 3845.269531 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: 44075000 1877.9681 10232.2868 6890.1302 87.8491 -67801.6503 -585.2660 0.0000 0.0000 21808.9724 -27489.7098 308.1936 -49298.6822 -27328.8665 308.5629 189.9395 209.0987 310649.0597 7.8918 8.2056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44075000 PRESSURE: 44075500 124.617 204.786 53.6558 204.786 165.143 18.1997 53.6558 18.1997 260.54 GPRESSURE: 44075500 4.5259 203.42 118.691 114.605 288.131 -53.9475 52.1262 -162.984 339.933 PRESSAVG: 44075500 19.2352 -60.5711 -7.02499 -60.5711 -7.19272 64.9003 -7.02499 64.9003 -0.621683 GPRESSAVG: 44075500 20.8826 -62.5357 -7.36485 -60.2393 -6.52721 65.1518 -7.67089 64.6168 -0.829918 TIMING: 44075500 CPU: 26702.2, 0.00841498/step Wall: 26702.2, 0.00841498/step, 13.8485 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44075500 1802.2442 10260.2893 6826.4771 89.8388 -67733.7842 -583.1678 0.0000 0.0000 21795.9851 -27542.1173 308.0101 -49338.1025 -27375.9499 308.6800 183.4336 210.8634 310905.8384 3.8069 4.5085 LDB: ============= START OF LOAD BALANCING ============== 26704.5 LDB: ============== END OF LOAD BALANCING =============== 26704.5 LDB: =============== DONE WITH MIGRATION ================ 26704.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26704.8 LDB: Largest compute 1268 load 0.037842 is 12.7% of average load 0.296811 LDB: Average compute 0.010202 is 3.4% of average load 0.296811 LDB: TIME 26704.8 LOAD: AVG 0.296811 MAX 0.318692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26704.8 LOAD: AVG 0.296811 MAX 0.318692 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26704.8 LOAD: AVG 0.296811 MAX 0.312976 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26704.8 LDB: =============== DONE WITH MIGRATION ================ 26704.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44076000 257.362 -119.841 151.984 -119.841 -27.5116 189.883 151.984 189.883 272.777 GPRESSURE: 44076000 127.611 15.1586 129.106 -156.078 77.5844 175.36 249.503 185.804 257.759 PRESSAVG: 44076000 26.8894 -0.275354 -49.8347 -0.275354 -30.6371 59.2358 -49.8347 59.2358 -19.2732 GPRESSAVG: 44076000 27.8476 -0.0501357 -48.6725 0.936693 -30.8296 58.4993 -47.7881 58.2948 -19.8989 TIMING: 44076000 CPU: 26706.4, 0.00841524/step Wall: 26706.4, 0.00841524/step, 13.8477 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44076000 1900.2934 10372.5654 6848.5970 79.0579 -67642.1374 -726.6537 0.0000 0.0000 21984.3438 -27183.9337 310.6719 -49168.2775 -27007.7690 310.0071 167.5425 154.3182 310295.0535 -7.6736 -7.6270 PRESSURE: 44076500 -199.967 67.8994 -121.32 67.8994 334.906 -207.208 -121.32 -207.208 -99.1749 GPRESSURE: 44076500 -207.208 -147.48 -143.731 251.984 373.533 -260.059 -170.825 6.70801 -108.054 PRESSAVG: 44076500 -14.4512 -8.26029 -40.1887 -8.26029 -20.089 -22.0968 -40.1887 -22.0968 -0.315638 GPRESSAVG: 44076500 -12.8073 -9.34235 -40.3671 -7.51482 -21.1081 -21.2279 -41.0934 -22.3166 -1.16134 TIMING: 44076500 CPU: 26710.6, 0.00833573/step Wall: 26710.6, 0.00833573/step, 13.7158 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44076500 1843.6665 10223.6235 6817.6557 79.5626 -67886.4165 -679.9428 0.0000 0.0000 22099.2181 -27502.6328 312.2952 -49601.8510 -27341.6161 309.7333 11.9212 19.4238 309126.0225 -11.6186 -11.6923 PRESSURE: 44077000 319.779 -297.64 -121.495 -297.64 772.25 -42.7947 -121.495 -42.7947 -224.362 GPRESSURE: 44077000 361.61 -103.038 5.8699 -398.426 633.739 6.75552 -195.574 -23.4838 -118.802 PRESSAVG: 44077000 -20.902 -35.6266 -56.1964 -35.6266 -17.3499 -29.1714 -56.1964 -29.1714 -9.79042 GPRESSAVG: 44077000 -22.4486 -33.7556 -57.1863 -34.4315 -17.2731 -29.7121 -54.5983 -27.6209 -8.47441 TIMING: 44077000 CPU: 26714.8, 0.00833979/step Wall: 26714.8, 0.00833979/step, 13.7213 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44077000 1831.0114 10430.8493 6816.7336 87.7548 -67905.9253 -583.4000 0.0000 0.0000 21771.3844 -27551.5917 307.6624 -49322.9762 -27387.9061 309.2217 289.2227 292.1826 310207.9388 -16.0141 -16.0654 LDB: ============= START OF LOAD BALANCING ============== 26717.8 LDB: ============== END OF LOAD BALANCING =============== 26717.8 LDB: =============== DONE WITH MIGRATION ================ 26717.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26718.2 LDB: Largest compute 754 load 0.039157 is 13.1% of average load 0.298234 LDB: Average compute 0.010230 is 3.4% of average load 0.298234 LDB: TIME 26718.2 LOAD: AVG 0.298234 MAX 0.319195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26718.2 LOAD: AVG 0.298234 MAX 0.319195 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26718.2 LOAD: AVG 0.298234 MAX 0.314364 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26718.2 LDB: =============== DONE WITH MIGRATION ================ 26718.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44077500 287.422 -393.241 301.487 -393.241 -182.747 -422.66 301.487 -422.66 1019.68 GPRESSURE: 44077500 238.856 -154.555 333.681 -430.765 -59.7083 -514.253 166.178 -485.841 1020.71 PRESSAVG: 44077500 -46.0616 -2.71063 -30.2272 -2.71063 65.4648 -71.1333 -30.2272 -71.1333 -4.14327 GPRESSAVG: 44077500 -46.492 -3.4771 -30.6592 -3.65135 64.6067 -71.1099 -32.0103 -71.3257 -4.53602 TIMING: 44077500 CPU: 26719, 0.00838242/step Wall: 26719, 0.00838242/step, 13.7902 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44077500 1862.7161 10284.4666 6913.8639 85.0920 -68047.9644 -391.5642 0.0000 0.0000 22017.1648 -27276.2252 311.1357 -49293.3900 -27099.3784 311.0640 374.7840 399.9543 309535.8574 5.0866 4.5262 PRESSURE: 44078000 -608.153 5.92899 -10.7664 5.92899 290.826 -213.223 -10.7664 -213.223 463.919 GPRESSURE: 44078000 -480.197 -70.3345 52.2646 -165.635 246.109 -213.56 -97.8685 -142.09 394.877 PRESSAVG: 44078000 -23.1278 -90.3929 42.9517 -90.3929 25.2656 -63.1332 42.9517 -63.1332 -7.59416 GPRESSAVG: 44078000 -22.4038 -89.8969 42.1585 -90.5657 27.0878 -64.538 43.3214 -62.4492 -8.48127 TIMING: 44078000 CPU: 26723.2, 0.00839416/step Wall: 26723.2, 0.00839416/step, 13.8084 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44078000 1816.4305 10307.6264 6866.2475 88.4238 -67923.0620 -578.8192 0.0000 0.0000 21932.4483 -27490.7048 309.9385 -49423.1531 -27315.7592 309.4810 48.8640 53.5965 312121.2665 -1.8188 -1.2658 PRESSURE: 44078500 146.597 -104.95 225.748 -104.95 616.31 -1.68214 225.748 -1.68214 658.043 GPRESSURE: 44078500 289.082 -127.312 128.506 52.287 549.222 224.948 57.6697 67.5029 698.547 PRESSAVG: 44078500 -14.464 -57.7451 -16.5523 -57.7451 59.4546 -6.55325 -16.5523 -6.55325 1.74631 GPRESSAVG: 44078500 -15.2593 -55.6135 -13.2996 -57.6614 57.8174 -4.97033 -16.8815 -6.85145 2.31049 TIMING: 44078500 CPU: 26727.3, 0.00836225/step Wall: 26727.3, 0.00836225/step, 13.7547 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44078500 1811.7562 10454.6467 6865.5504 82.2484 -68085.0761 -528.9696 0.0000 0.0000 21793.1812 -27606.6627 307.9704 -49399.8439 -27426.7541 309.0571 473.6501 512.2839 310382.0611 15.5790 14.9562 LDB: ============= START OF LOAD BALANCING ============== 26731.3 LDB: ============== END OF LOAD BALANCING =============== 26731.3 LDB: =============== DONE WITH MIGRATION ================ 26731.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26731.6 LDB: Largest compute 754 load 0.039452 is 13.3% of average load 0.296457 LDB: Average compute 0.010216 is 3.4% of average load 0.296457 LDB: TIME 26731.6 LOAD: AVG 0.296457 MAX 0.319996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26731.6 LOAD: AVG 0.296457 MAX 0.319996 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26731.6 LOAD: AVG 0.296457 MAX 0.312066 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26731.6 LDB: =============== DONE WITH MIGRATION ================ 26731.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44079000 -422.619 -201.225 -129.496 -201.225 -393.117 -118.026 -129.496 -118.026 290.849 GPRESSURE: 44079000 -388.157 -245.586 -160.688 -36.436 -333.228 -98.3436 -118.871 67.0292 225.95 PRESSAVG: 44079000 -3.05171 -34.4926 25.3602 -34.4926 -51.1754 -27.3058 25.3602 -27.3058 25.9476 GPRESSAVG: 44079000 -4.18267 -34.9674 26.8091 -35.5247 -49.9272 -26.772 29.4421 -28.9756 26.9507 TIMING: 44079000 CPU: 26731.5, 0.00839267/step Wall: 26731.5, 0.00839267/step, 13.8036 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44079000 1928.0565 10408.5271 6803.5068 77.6443 -67744.9894 -696.8383 0.0000 0.0000 21939.0379 -27285.0551 310.0316 -49224.0930 -27117.0778 309.0271 -174.9621 -165.1449 310721.1268 -9.4265 -9.0530 PRESSURE: 44079500 -292.723 -239.342 93.7948 -239.342 101.882 -23.3307 93.7948 -23.3307 -674.843 GPRESSURE: 44079500 -203.842 -128.859 -125.847 -89.388 68.0446 -12.0971 59.542 206.289 -741.044 PRESSAVG: 44079500 25.9082 -20.6426 -29.0544 -20.6426 15.2249 -25.5759 -29.0544 -25.5759 -35.2112 GPRESSAVG: 44079500 26.0629 -21.0679 -31.0479 -20.657 14.8036 -25.0148 -27.6099 -25.4269 -35.0912 TIMING: 44079500 CPU: 26735.7, 0.00838603/step Wall: 26735.7, 0.00838603/step, 13.7915 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44079500 1868.1838 10459.2270 6903.0545 84.8379 -67766.8146 -747.6088 0.0000 0.0000 21996.5455 -27202.5748 310.8443 -49199.1202 -27026.3650 311.2795 -288.5612 -292.2805 310308.2996 1.9740 1.9251 WRITING COORDINATES TO DCD FILE AT STEP 44080000 WRITING COORDINATES TO RESTART FILE AT STEP 44080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44080000 -76.3362 -439.767 264.366 -439.767 -60.9903 -34.2925 264.366 -34.2925 -317.271 GPRESSURE: 44080000 60.4518 -277.967 116.951 -525.363 -102.948 16.5102 240.174 96.3115 -432.499 PRESSAVG: 44080000 23.0301 -38.7208 31.3249 -38.7208 -16.4839 -33.9414 31.3249 -33.9414 15.8129 GPRESSAVG: 44080000 24.1838 -39.9555 34.0867 -38.0613 -16.9019 -34.4868 29.465 -34.2578 15.8657 TIMING: 44080000 CPU: 26739.9, 0.0083992/step Wall: 26739.9, 0.0083992/step, 13.812 hours remaining, 3845.269531 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: 44080000 1846.7274 10436.2346 6928.9683 89.7496 -67949.3218 -596.0643 0.0000 0.0000 21865.9617 -27377.7446 308.9989 -49243.7063 -27213.0806 311.3164 -151.5326 -158.3318 310860.7535 7.4530 7.7159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44080000 LDB: ============= START OF LOAD BALANCING ============== 26744.7 LDB: ============== END OF LOAD BALANCING =============== 26744.7 LDB: =============== DONE WITH MIGRATION ================ 26744.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26745 LDB: Largest compute 754 load 0.039544 is 13.3% of average load 0.296255 LDB: Average compute 0.010198 is 3.4% of average load 0.296255 LDB: TIME 26745 LOAD: AVG 0.296255 MAX 0.322265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26745 LOAD: AVG 0.296255 MAX 0.322265 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26745 LOAD: AVG 0.296255 MAX 0.31226 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26745 LDB: =============== DONE WITH MIGRATION ================ 26745 Info: useSync: 1 useProxySync: 0 PRESSURE: 44080500 -752.358 20.1045 -25.7642 20.1045 -654.962 11.1327 -25.7642 11.1327 -907.217 GPRESSURE: 44080500 -764.573 157.379 2.54325 -73.243 -852.97 -25.4912 -64.2433 -186.363 -757.562 PRESSAVG: 44080500 -43.0905 -4.78788 -18.8906 -4.78788 -3.1842 -14.6385 -18.8906 -14.6385 1.27108 GPRESSAVG: 44080500 -43.1232 -6.48045 -19.0908 -5.53239 -3.12517 -15.8408 -17.0313 -13.7386 0.0379095 TIMING: 44080500 CPU: 26744.1, 0.00838597/step Wall: 26744.1, 0.00838597/step, 13.7891 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44080500 1860.3895 10304.9323 6845.4730 93.8295 -67977.0169 -655.5314 0.0000 0.0000 21967.3511 -27560.5729 310.4317 -49527.9240 -27389.8788 310.0810 -771.5123 -791.7019 310861.6789 -15.0012 -15.4035 PRESSURE: 44081000 254.05 65.2087 -277.884 65.2087 1164.6 187.441 -277.884 187.441 487.598 GPRESSURE: 44081000 440.554 74.0668 -166.412 -56.4884 1027.54 138.383 -52.6595 193.543 484.87 PRESSAVG: 44081000 31.5943 29.6424 -25.1416 29.6424 14.3882 46.9268 -25.1416 46.9268 -18.7315 GPRESSAVG: 44081000 32.0164 28.9591 -24.7504 28.6188 16.1724 45.0862 -23.9017 47.5303 -17.758 TIMING: 44081000 CPU: 26748.3, 0.00840524/step Wall: 26748.3, 0.00840524/step, 13.8196 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44081000 1869.3478 10324.5675 6849.9834 82.6001 -67833.5820 -569.2386 0.0000 0.0000 22044.3335 -27231.9885 311.5196 -49276.3220 -27059.9973 310.2218 635.4159 650.9869 309736.0566 9.0837 10.1436 PRESSURE: 44081500 321.34 -24.1588 -150.946 -24.1588 589.32 136.26 -150.946 136.26 714.273 GPRESSURE: 44081500 597.038 20.3301 -73.1929 -165.667 456.876 77.0545 -106.334 147.033 635.657 PRESSAVG: 44081500 -15.0523 70.9567 12.1085 70.9567 5.24769 -23.9203 12.1085 -23.9203 0.903128 GPRESSAVG: 44081500 -16.4139 72.8305 13.7575 71.0913 3.74138 -21.187 11.5071 -24.3183 2.72389 TIMING: 44081500 CPU: 26752.5, 0.00839873/step Wall: 26752.5, 0.00839873/step, 13.8077 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44081500 1807.0006 10231.5003 6838.1895 95.2830 -67981.1529 -466.1672 0.0000 0.0000 22083.3039 -27392.0428 312.0703 -49475.3467 -27224.4475 309.8610 541.6444 563.1905 309517.8547 -2.9672 -3.3162 LDB: ============= START OF LOAD BALANCING ============== 26758.1 LDB: ============== END OF LOAD BALANCING =============== 26758.1 LDB: =============== DONE WITH MIGRATION ================ 26758.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26758.5 LDB: Largest compute 788 load 0.039351 is 13.3% of average load 0.296763 LDB: Average compute 0.010229 is 3.4% of average load 0.296763 LDB: TIME 26758.5 LOAD: AVG 0.296763 MAX 0.328267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26758.5 LOAD: AVG 0.296763 MAX 0.328267 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26758.5 LOAD: AVG 0.296763 MAX 0.312661 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26758.5 LDB: =============== DONE WITH MIGRATION ================ 26758.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44082000 64.1301 477.58 -95.3443 477.58 1.5606 37.564 -95.3443 37.564 298.312 GPRESSURE: 44082000 155.454 587.292 83.4355 473.505 53.1749 129.826 -1.49663 -38.5634 165.301 PRESSAVG: 44082000 -47.1871 -1.17465 24.6994 -1.17465 47.4208 -31.6019 24.6994 -31.6019 26.3082 GPRESSAVG: 44082000 -46.6099 -1.90102 23.5335 0.14273 46.5697 -30.5785 22.8974 -32.689 26.4354 TIMING: 44082000 CPU: 26756.8, 0.00847981/step Wall: 26756.8, 0.00847981/step, 13.9399 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44082000 1815.2596 10410.4154 6861.5701 90.3977 -67818.6885 -716.8733 0.0000 0.0000 21930.5248 -27427.3941 309.9113 -49357.9190 -27263.3838 310.1435 121.3343 124.6432 310663.5753 8.8473 8.7984 PRESSURE: 44082500 -74.3607 69.3095 47.0955 69.3095 418.998 212.27 47.0955 212.27 -126.541 GPRESSURE: 44082500 77.6185 87.9518 52.7862 160.502 362.553 270.5 142.892 157.972 -105.892 PRESSAVG: 44082500 12.2998 45.3505 -28.1031 45.3505 -7.36914 -28.0358 -28.1031 -28.0358 29.0918 GPRESSAVG: 44082500 12.6326 47.3218 -26.8963 45.5372 -5.50604 -25.526 -26.5663 -26.2031 29.3309 TIMING: 44082500 CPU: 26761, 0.00838175/step Wall: 26761, 0.00838175/step, 13.7775 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44082500 1904.7492 10391.0963 6890.0809 88.7113 -67917.5724 -554.5431 0.0000 0.0000 22110.8419 -27086.6358 312.4595 -49197.4777 -26918.4214 310.2832 72.6988 111.4263 310305.7413 11.3408 12.1525 PRESSURE: 44083000 224.022 -53.2547 77.4685 -53.2547 608.569 -264.443 77.4685 -264.443 445.986 GPRESSURE: 44083000 342.048 78.0027 40.7366 -191.521 540.066 -108.956 164.342 -217.418 402.048 PRESSAVG: 44083000 -5.44436 3.98032 -42.9897 3.98032 -21.115 -9.86136 -42.9897 -9.86136 1.44933 GPRESSAVG: 44083000 -6.23265 3.48884 -42.7874 3.79587 -21.5137 -8.2765 -42.573 -12.2107 1.73348 TIMING: 44083000 CPU: 26765.2, 0.00845065/step Wall: 26765.2, 0.00845065/step, 13.8896 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44083000 1856.8358 10252.8644 6895.0709 78.4509 -67921.4336 -600.4575 0.0000 0.0000 22095.7214 -27342.9477 312.2458 -49438.6692 -27166.0838 310.3277 426.1926 428.0539 309628.0465 -8.3700 -8.6709 PRESSURE: 44083500 -334.747 422.278 251.287 422.278 -529.69 -50.0789 251.287 -50.0789 340.932 GPRESSURE: 44083500 -201.385 396.223 88.3052 228.819 -428.006 49.6474 261.739 -149.785 145.148 PRESSAVG: 44083500 -35.991 -30.3418 1.65403 -30.3418 15.4095 -67.7132 1.65403 -67.7132 -7.42417 GPRESSAVG: 44083500 -35.0659 -30.7148 1.1202 -30.9781 15.5075 -70.1729 1.87932 -66.9773 -8.12489 TIMING: 44083500 CPU: 26769.4, 0.00838897/step Wall: 26769.4, 0.00838897/step, 13.787 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44083500 1799.6085 10311.4756 6832.2778 79.1992 -67637.4644 -802.9000 0.0000 0.0000 21743.5953 -27674.2081 307.2697 -49417.8034 -27486.2874 309.3749 -174.5016 -161.4143 310457.3927 -9.3352 -9.2278 LDB: ============= START OF LOAD BALANCING ============== 26771.6 LDB: ============== END OF LOAD BALANCING =============== 26771.6 LDB: =============== DONE WITH MIGRATION ================ 26771.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26772 LDB: Largest compute 754 load 0.038335 is 12.9% of average load 0.297891 LDB: Average compute 0.010250 is 3.4% of average load 0.297891 LDB: TIME 26772 LOAD: AVG 0.297891 MAX 0.324996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26772 LOAD: AVG 0.297891 MAX 0.324996 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26772 LOAD: AVG 0.297891 MAX 0.314222 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26772 LDB: =============== DONE WITH MIGRATION ================ 26772 Info: useSync: 1 useProxySync: 0 PRESSURE: 44084000 -319.393 574.95 -63.9689 574.95 -411.19 316.686 -63.9689 316.686 -96.18 GPRESSURE: 44084000 -279.521 705.121 -208.57 482.571 -455.877 248.077 62.2391 116.239 -40.0629 PRESSAVG: 44084000 -10.5429 -30.559 -51.1781 -30.559 52.7081 -26.7202 -51.1781 -26.7202 -4.55232 GPRESSAVG: 44084000 -11.7453 -32.2111 -51.8682 -30.0525 52.1618 -25.4911 -50.1684 -25.1141 -4.00321 TIMING: 44084000 CPU: 26773.6, 0.00848923/step Wall: 26773.6, 0.00848923/step, 13.9506 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44084000 1865.9550 10283.0869 6850.4478 77.2878 -67669.6582 -891.6957 0.0000 0.0000 21859.4345 -27625.1418 308.9067 -49484.5763 -27450.5452 308.9390 -275.5877 -258.4869 308201.3475 12.5376 12.1378 PRESSURE: 44084500 254.923 163.078 296.921 163.078 313.369 122.893 296.921 122.893 203.029 GPRESSURE: 44084500 165.62 258.274 196.343 219.409 477.91 157.058 187.485 -39.2982 188.885 PRESSAVG: 44084500 3.26619 -2.49951 -56.8882 -2.49951 -50.7736 -39.0442 -56.8882 -39.0442 -6.78604 GPRESSAVG: 44084500 3.46547 -2.07834 -56.6835 -4.01277 -50.0958 -38.9214 -56.4818 -39.3622 -7.42053 TIMING: 44084500 CPU: 26777.8, 0.00842422/step Wall: 26777.8, 0.00842422/step, 13.8426 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44084500 1868.9191 10278.1441 6812.7703 90.0673 -67624.4677 -894.4032 0.0000 0.0000 22069.8725 -27399.0976 311.8805 -49468.9701 -27225.9688 309.1316 257.1072 277.4720 309897.1693 -18.0978 -18.0170 WRITING COORDINATES TO DCD FILE AT STEP 44085000 WRITING COORDINATES TO RESTART FILE AT STEP 44085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44085000 -655.058 -95.9593 82.6136 -95.9593 -193.01 59.4483 82.6136 59.4483 21.6996 GPRESSURE: 44085000 -494.167 -0.629926 -128.854 -41.1866 -269.465 205.497 103.786 -118.745 -4.28657 PRESSAVG: 44085000 -52.5572 1.13468 -69.6895 1.13468 42.2172 -10.6822 -69.6895 -10.6822 0.805106 GPRESSAVG: 44085000 -53.1141 3.19374 -69.2963 1.24556 40.4088 -9.29096 -68.8568 -11.6069 2.86832 TIMING: 44085000 CPU: 26782.1, 0.00846448/step Wall: 26782.1, 0.00846448/step, 13.9076 hours remaining, 3845.269531 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: 44085000 1890.7222 10351.1185 6794.8633 80.8614 -67749.4320 -757.1881 0.0000 0.0000 22112.6476 -27276.4071 312.4850 -49389.0547 -27103.3762 310.1560 -275.4560 -255.9729 310613.5469 -3.1783 -3.2790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44085000 LDB: ============= START OF LOAD BALANCING ============== 26785.1 LDB: ============== END OF LOAD BALANCING =============== 26785.1 LDB: =============== DONE WITH MIGRATION ================ 26785.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26785.5 LDB: Largest compute 2942 load 0.038706 is 13.0% of average load 0.297455 LDB: Average compute 0.010232 is 3.4% of average load 0.297455 LDB: TIME 26785.5 LOAD: AVG 0.297455 MAX 0.328256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26785.5 LOAD: AVG 0.297455 MAX 0.328256 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26785.5 LOAD: AVG 0.297455 MAX 0.313735 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26785.5 LDB: =============== DONE WITH MIGRATION ================ 26785.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44085500 524.907 135.95 -267.719 135.95 444.209 126.79 -267.719 126.79 378.104 GPRESSURE: 44085500 484.358 272.531 -52.5697 -86.7459 441.085 240.468 -147.808 148.987 485.523 PRESSAVG: 44085500 13.251 13.1066 -1.25839 13.1066 -3.94334 8.24516 -1.25839 8.24516 -4.62031 GPRESSAVG: 44085500 13.0637 13.5389 -1.85214 10.1139 -4.97921 8.06747 -0.749909 6.54439 -4.20111 TIMING: 44085500 CPU: 26786.3, 0.00843942/step Wall: 26786.3, 0.00843942/step, 13.8653 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44085500 1831.1083 10213.9841 6866.3721 81.0790 -67785.9509 -429.0259 0.0000 0.0000 21997.9744 -27224.4590 310.8645 -49222.4334 -27065.6428 310.9255 449.0732 470.3221 310077.0073 1.5624 1.2945 PRESSURE: 44086000 -82.3058 -283.776 -540.143 -283.776 133.285 -213.824 -540.143 -213.824 344.314 GPRESSURE: 44086000 -23.1348 -26.8562 -520.379 -95.5723 49.8993 -279.083 -433.958 -148.405 380.716 PRESSAVG: 44086000 91.919 -4.04623 -56.9805 -4.04623 15.2416 -78.3581 -56.9805 -78.3581 5.7486 GPRESSAVG: 44086000 90.856 -5.05493 -57.1396 -2.19018 15.303 -79.7065 -58.6158 -76.0515 5.09331 TIMING: 44086000 CPU: 26790.5, 0.00843022/step Wall: 26790.5, 0.00843023/step, 13.849 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44086000 1873.8829 10364.1798 6849.4643 80.4453 -67943.3820 -491.1395 0.0000 0.0000 22042.6003 -27223.9490 311.4951 -49266.5493 -27058.9579 311.5839 131.7644 135.8267 310248.9352 37.6364 37.0841 PRESSURE: 44086500 66.338 93.5449 -428.039 93.5449 -718.368 -136.193 -428.039 -136.193 233.144 GPRESSURE: 44086500 -4.1467 -53.7768 -295.298 -24.102 -404.565 -163.523 -555.785 -202.682 78.3124 PRESSAVG: 44086500 -0.675537 -47.2054 -22.9812 -47.2054 -6.63181 -57.7371 -22.9812 -57.7371 27.1039 GPRESSAVG: 44086500 0.417468 -47.7984 -23.1848 -47.7529 -6.18198 -57.7787 -25.3328 -56.4882 25.8836 TIMING: 44086500 CPU: 26794.7, 0.00843462/step Wall: 26794.7, 0.00843462/step, 13.855 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44086500 1897.6512 10467.4637 6819.5859 71.4863 -67789.0007 -812.7720 0.0000 0.0000 21844.0556 -27501.5300 308.6894 -49345.5856 -27323.3647 310.8097 -139.6287 -110.1331 309536.3024 6.5988 6.7064 LDB: ============= START OF LOAD BALANCING ============== 26798.6 LDB: ============== END OF LOAD BALANCING =============== 26798.6 LDB: =============== DONE WITH MIGRATION ================ 26798.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26799 LDB: Largest compute 134 load 0.038796 is 13.0% of average load 0.297534 LDB: Average compute 0.010218 is 3.4% of average load 0.297534 LDB: TIME 26799 LOAD: AVG 0.297534 MAX 0.317933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26799 LOAD: AVG 0.297534 MAX 0.317933 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26799 LOAD: AVG 0.297534 MAX 0.313244 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26799 LDB: =============== DONE WITH MIGRATION ================ 26799 Info: useSync: 1 useProxySync: 0 PRESSURE: 44087000 118.456 10.986 -109.175 10.986 501.818 -47.1981 -109.175 -47.1981 877.625 GPRESSURE: 44087000 -11.4015 259.727 -47.2569 70.5746 560.309 -246.774 -115.166 60.7403 1009.45 PRESSAVG: 44087000 42.8108 6.71162 -58.9354 6.71162 -66.0672 -38.0129 -58.9354 -38.0129 10.6125 GPRESSAVG: 44087000 41.5566 8.58704 -60.0604 6.06317 -67.0837 -38.7584 -57.1165 -37.8126 13.0839 TIMING: 44087000 CPU: 26798.9, 0.00845436/step Wall: 26798.9, 0.00845436/step, 13.8863 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44087000 1892.4879 10315.4398 6884.2412 77.7399 -67896.0962 -661.2419 0.0000 0.0000 21996.2897 -27391.1395 310.8407 -49387.4293 -27211.5219 309.2589 499.2996 519.4531 309876.3191 -4.2146 -4.1477 PRESSURE: 44087500 182.919 -139.519 -120.731 -139.519 -100.625 166.593 -120.731 166.593 99.7007 GPRESSURE: 44087500 213.414 -131.437 -45.6216 -191.951 -100.622 175.536 20.3195 -63.1834 144.626 PRESSAVG: 44087500 10.2215 -11.4455 -42.7563 -11.4455 -20.5687 -23.4057 -42.7563 -23.4057 0.0054266 GPRESSAVG: 44087500 9.71239 -11.3642 -42.5647 -10.8859 -20.0388 -22.8598 -43.6321 -24.0898 -1.72061 TIMING: 44087500 CPU: 26803.1, 0.00837656/step Wall: 26803.1, 0.00837656/step, 13.7573 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44087500 1854.4512 10335.8901 6796.4638 77.3886 -67763.6915 -632.2280 0.0000 0.0000 21770.2147 -27561.5110 307.6459 -49331.7258 -27392.5902 308.8617 60.6649 85.8062 310940.8202 -3.4473 -4.0157 PRESSURE: 44088000 -203.104 -130.31 371.986 -130.31 -215.229 -102.422 371.986 -102.422 -613.607 GPRESSURE: 44088000 -325.224 -212.224 471.442 -234.702 -197.554 -113.262 431.453 -105.254 -501.698 PRESSAVG: 44088000 -25.1112 -1.81594 -13.1591 -1.81594 35.2881 -15.5048 -13.1591 -15.5048 1.96485 GPRESSAVG: 44088000 -25.8359 -2.65993 -12.3559 0.269138 36.1831 -16.207 -12.1328 -16.7793 2.74815 TIMING: 44088000 CPU: 26807.3, 0.00839147/step Wall: 26807.3, 0.00839147/step, 13.7807 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44088000 1863.8270 10304.0625 6886.2229 78.9847 -67839.9200 -633.7783 0.0000 0.0000 21794.1509 -27546.4502 307.9842 -49340.6011 -27377.7366 307.9761 -343.9797 -341.4916 311126.3052 4.0473 4.3651 LDB: ============= START OF LOAD BALANCING ============== 26812.1 LDB: ============== END OF LOAD BALANCING =============== 26812.1 LDB: =============== DONE WITH MIGRATION ================ 26812.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26812.4 LDB: Largest compute 134 load 0.039174 is 13.2% of average load 0.296177 LDB: Average compute 0.010193 is 3.4% of average load 0.296177 LDB: TIME 26812.4 LOAD: AVG 0.296177 MAX 0.323761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26812.4 LOAD: AVG 0.296177 MAX 0.323761 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26812.4 LOAD: AVG 0.296177 MAX 0.312096 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26812.4 LDB: =============== DONE WITH MIGRATION ================ 26812.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44088500 181.696 -0.295411 -352.106 -0.295411 210.154 -469.249 -352.106 -469.249 282.183 GPRESSURE: 44088500 451.797 -31.2911 -262.109 29.0016 302.704 -376.841 -214.442 -262.079 56.6678 PRESSAVG: 44088500 88.4788 18.7352 9.96087 18.7352 -89.3058 -44.8735 9.96087 -44.8735 -11.8961 GPRESSAVG: 44088500 88.2502 19.0006 11.8742 17.4423 -90.3706 -43.1995 9.65785 -42.5788 -11.6266 TIMING: 44088500 CPU: 26811.5, 0.00839379/step Wall: 26811.5, 0.00839379/step, 13.7833 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44088500 1870.1603 10307.0359 6810.9778 106.4762 -67813.4554 -667.2500 0.0000 0.0000 21888.7622 -27497.2929 309.3212 -49386.0551 -27324.9507 309.1492 224.6777 270.3896 311428.9736 -4.2410 -4.5823 PRESSURE: 44089000 -82.1022 161.032 95.1475 161.032 398.679 112.496 95.1475 112.496 -674.289 GPRESSURE: 44089000 -3.75563 236.312 65.8928 335.782 367.424 105.441 109.096 20.6599 -606.089 PRESSAVG: 44089000 23.4088 -15.2099 -28.6991 -15.2099 -31.084 -23.3888 -28.6991 -23.3888 -3.91418 GPRESSAVG: 44089000 22.7463 -15.1714 -28.3368 -17.8377 -33.9061 -25.3256 -30.1815 -26.2249 -2.4403 TIMING: 44089000 CPU: 26815.7, 0.00843121/step Wall: 26815.7, 0.00843121/step, 13.8436 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44089000 1867.1061 10413.4980 6916.1768 82.4576 -67717.3582 -780.2061 0.0000 0.0000 21756.0839 -27462.2417 307.4462 -49218.3256 -27286.1703 309.5303 -119.2374 -80.8069 310849.5562 -3.8631 -4.5334 PRESSURE: 44089500 -190.343 215.131 -643.55 215.131 -717.124 -253.102 -643.55 -253.102 -718.349 GPRESSURE: 44089500 -267.561 134.628 -545.549 97.6093 -672.701 -139.287 -668.254 -220.075 -704.236 PRESSAVG: 44089500 33.7585 50.9239 21.3784 50.9239 -3.46571 37.5873 21.3784 37.5873 -1.41696 GPRESSAVG: 44089500 33.552 49.6034 23.7633 52.3632 -3.16405 35.1537 22.7355 37.2061 -2.50765 TIMING: 44089500 CPU: 26820, 0.00844314/step Wall: 26820, 0.00844314/step, 13.862 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44089500 1871.7036 10329.1837 6885.4116 77.2628 -67690.9405 -684.4608 0.0000 0.0000 21847.2031 -27364.6366 308.7339 -49211.8396 -27193.0635 309.8969 -541.9388 -548.1657 312468.5292 9.6253 9.2934 LDB: ============= START OF LOAD BALANCING ============== 26825.6 LDB: ============== END OF LOAD BALANCING =============== 26825.6 LDB: =============== DONE WITH MIGRATION ================ 26825.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26825.9 LDB: Largest compute 2945 load 0.040061 is 13.5% of average load 0.296658 LDB: Average compute 0.010206 is 3.4% of average load 0.296658 LDB: TIME 26825.9 LOAD: AVG 0.296658 MAX 0.318777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26825.9 LOAD: AVG 0.296658 MAX 0.318777 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26825.9 LOAD: AVG 0.296658 MAX 0.312901 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26825.9 LDB: =============== DONE WITH MIGRATION ================ 26825.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44090000 -355.499 -255.691 -117.127 -255.691 -35.8576 -273.299 -117.127 -273.299 -336.43 GPRESSURE: 44090000 -313.783 -247.108 -48.8074 -78.6052 -19.6475 -273.311 -6.27474 -135.12 -311.413 PRESSAVG: 44090000 38.2759 20.4522 -43.772 20.4522 -17.6473 -72.4357 -43.772 -72.4357 -1.73792 GPRESSAVG: 44090000 37.7476 22.8414 -43.7395 20.8258 -15.2092 -71.7405 -43.9768 -72.1164 -0.0974473 TIMING: 44090000 CPU: 26824.2, 0.00846071/step Wall: 26824.2, 0.00846071/step, 13.8897 hours remaining, 3845.269531 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: 44090000 1894.6702 10360.9306 6895.6278 85.4488 -67745.5919 -733.1949 0.0000 0.0000 21922.7090 -27319.4004 309.8009 -49242.1093 -27141.5855 310.2999 -242.5957 -214.9478 310962.0966 6.2969 7.4803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44090000 WRITING COORDINATES TO DCD FILE AT STEP 44090000 WRITING COORDINATES TO RESTART FILE AT STEP 44090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44090500 -504.034 -46.646 -91.4608 -46.646 41.5363 -324.119 -91.4608 -324.119 -66.8509 GPRESSURE: 44090500 -414.152 81.0299 -41.1548 -111.783 -73.6732 -421.154 3.43442 -411.377 -78.7451 PRESSAVG: 44090500 13.9565 3.86384 -66.3373 3.86384 11.7772 -64.0805 -66.3373 -64.0805 2.94658 GPRESSAVG: 44090500 12.4946 3.9388 -66.4158 4.07932 10.7648 -64.7872 -67.1404 -64.2119 0.93898 TIMING: 44090500 CPU: 26828.4, 0.00846115/step Wall: 26828.4, 0.00846115/step, 13.8892 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44090500 1879.9183 10434.8718 6851.9439 81.8103 -67960.3917 -615.6945 0.0000 0.0000 21877.4320 -27450.1097 309.1610 -49327.5418 -27280.6465 310.0066 -176.4494 -188.8566 311257.7936 9.5601 8.0661 PRESSURE: 44091000 -81.0569 307.492 19.8304 307.492 -358.898 -218.36 19.8304 -218.36 -370.76 GPRESSURE: 44091000 -159.63 172.75 -107.257 87.2743 -396.658 -112.239 217.963 -97.5253 -187.769 PRESSAVG: 44091000 -17.5182 81.6162 -51.5088 81.6162 14.7903 -98.0196 -51.5088 -98.0196 -39.8232 GPRESSAVG: 44091000 -18.5283 80.9518 -51.1501 81.3035 13.5631 -96.3725 -49.6465 -95.126 -41.5933 TIMING: 44091000 CPU: 26832.7, 0.00846576/step Wall: 26832.7, 0.00846576/step, 13.8956 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44091000 1837.3246 10426.4603 6878.6519 82.8533 -67904.6518 -678.3737 0.0000 0.0000 21950.8776 -27406.8578 310.1989 -49357.7354 -27230.9391 309.3166 -270.2384 -248.0191 310528.5555 -14.1837 -15.5195 PRESSURE: 44091500 -19.7937 -296.738 397.328 -296.738 -99.7144 88.9937 397.328 88.9937 -661.142 GPRESSURE: 44091500 -10.4568 -261.247 317.527 -279.034 -122.122 -24.2401 185.988 3.73166 -598.77 PRESSAVG: 44091500 -25.3032 -48.0583 53.2747 -48.0583 -20.2316 -66.7873 53.2747 -66.7873 -16.7466 GPRESSAVG: 44091500 -25.5228 -47.2563 52.1535 -45.3603 -18.5951 -69.055 53.1744 -68.7573 -16.4057 TIMING: 44091500 CPU: 26836.9, 0.00846526/step Wall: 26836.9, 0.00846526/step, 13.8936 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44091500 1806.0579 10409.2381 6885.2696 82.7478 -67919.8328 -564.3626 0.0000 0.0000 21910.9894 -27389.8926 309.6353 -49300.8819 -27214.1604 309.7677 -260.2168 -243.7830 311591.9741 -20.7605 -20.1745 LDB: ============= START OF LOAD BALANCING ============== 26839.1 LDB: ============== END OF LOAD BALANCING =============== 26839.1 LDB: =============== DONE WITH MIGRATION ================ 26839.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26839.5 LDB: Largest compute 754 load 0.041411 is 14.0% of average load 0.296625 LDB: Average compute 0.010234 is 3.5% of average load 0.296625 LDB: TIME 26839.5 LOAD: AVG 0.296625 MAX 0.321316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26839.5 LOAD: AVG 0.296625 MAX 0.321316 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26839.5 LOAD: AVG 0.296625 MAX 0.312496 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26839.5 LDB: =============== DONE WITH MIGRATION ================ 26839.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44092000 -118.401 279.839 202.285 279.839 54.2264 283.029 202.285 283.029 873.14 GPRESSURE: 44092000 -22.5525 182.118 237.615 32.9683 56.3163 410.826 100.199 137.637 817.926 PRESSAVG: 44092000 38.3561 2.11573 24.0833 2.11573 -4.72745 -86.8443 24.0833 -86.8443 12.181 GPRESSAVG: 44092000 39.6204 0.516438 26.685 0.124844 -5.77004 -86.834 24.3056 -86.5538 12.9523 TIMING: 44092000 CPU: 26841.1, 0.00847338/step Wall: 26841.1, 0.00847338/step, 13.9058 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44092000 1868.9058 10420.6598 6901.3983 78.4187 -67926.4095 -500.9709 0.0000 0.0000 22161.1956 -26996.8021 313.1710 -49157.9977 -26822.9459 310.2299 269.6549 283.8965 309518.5294 15.2699 15.6009 PRESSURE: 44092500 -3.7422 -214.917 -107.432 -214.917 -191.446 -480.578 -107.432 -480.578 -400.44 GPRESSURE: 44092500 -61.2092 -45.1503 -109.724 -157.961 -181.952 -506.926 -15.2079 -416.099 -336.645 PRESSAVG: 44092500 26.7691 -22.1503 42.2109 -22.1503 -34.6636 -74.0049 42.2109 -74.0049 -21.1221 GPRESSAVG: 44092500 27.3382 -23.8315 41.9399 -19.5693 -33.3527 -72.8378 43.7111 -73.061 -21.5031 TIMING: 44092500 CPU: 26845.3, 0.00836132/step Wall: 26845.3, 0.00836132/step, 13.7207 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44092500 1881.6652 10268.0367 6803.9550 91.7209 -67480.4540 -731.4803 0.0000 0.0000 21929.2229 -27237.3336 309.8929 -49166.5565 -27058.7632 311.6685 -198.5427 -193.2686 311728.5459 -9.6722 -9.1725 PRESSURE: 44093000 288.426 -110.993 241.693 -110.993 -170.595 105.316 241.693 105.316 330.163 GPRESSURE: 44093000 331.438 -179.691 307.587 -102.965 -4.91923 169.447 224.833 101.305 196.772 PRESSAVG: 44093000 27.8369 -50.3738 20.2311 -50.3738 -4.4424 -92.1535 20.2311 -92.1535 -17.0502 GPRESSAVG: 44093000 29.4781 -48.9757 22.1133 -49.9255 -4.06085 -93.2239 19.1981 -89.9199 -16.9544 TIMING: 44093000 CPU: 26849.5, 0.00839739/step Wall: 26849.5, 0.00839739/step, 13.7787 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44093000 1916.8367 10372.2501 6847.2625 90.4200 -67728.8813 -595.1073 0.0000 0.0000 21836.1288 -27261.0905 308.5774 -49097.2193 -27093.9245 310.0539 149.3314 174.4301 311005.5129 2.1147 2.8209 LDB: ============= START OF LOAD BALANCING ============== 26852.6 LDB: ============== END OF LOAD BALANCING =============== 26852.6 LDB: =============== DONE WITH MIGRATION ================ 26852.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26852.9 LDB: Largest compute 2945 load 0.039699 is 13.4% of average load 0.296947 LDB: Average compute 0.010206 is 3.4% of average load 0.296947 LDB: TIME 26852.9 LOAD: AVG 0.296947 MAX 0.318409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26852.9 LOAD: AVG 0.296947 MAX 0.318409 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26852.9 LOAD: AVG 0.296947 MAX 0.313099 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26852.9 LDB: =============== DONE WITH MIGRATION ================ 26852.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44093500 309.966 -15.7434 37.89 -15.7434 430.793 218.239 37.89 218.239 -294.013 GPRESSURE: 44093500 221.953 78.5029 -45.7232 -46.8278 532.917 246.545 -52.4061 448.07 -250.4 PRESSAVG: 44093500 20.9769 -20.715 61.5059 -20.715 -30.7462 6.83371 61.5059 6.83371 -27.2872 GPRESSAVG: 44093500 20.5658 -21.3237 62.8251 -18.2299 -30.5298 8.48372 61.7139 6.22267 -29.0344 TIMING: 44093500 CPU: 26853.7, 0.00846074/step Wall: 26853.7, 0.00846074/step, 13.8815 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44093500 1854.8177 10343.9336 6885.5232 80.7251 -67774.1176 -651.8301 0.0000 0.0000 21714.5088 -27546.4394 306.8587 -49260.9482 -27377.5752 309.1219 148.9153 168.1568 310698.8683 -12.3521 -12.9994 PRESSURE: 44094000 -746.013 -145.877 100.214 -145.877 -801.725 -445.952 100.214 -445.952 -1123.54 GPRESSURE: 44094000 -726.795 -115.943 45.5312 -77.1836 -807.147 -342.783 98.5315 -237.658 -1050.11 PRESSAVG: 44094000 -17.9825 -34.5878 34.6715 -34.5878 -12.9216 -43.2903 34.6715 -43.2903 5.35427 GPRESSAVG: 44094000 -18.3907 -34.7302 32.3386 -35.2263 -14.5277 -43.6568 33.9567 -45.0431 7.84887 TIMING: 44094000 CPU: 26857.9, 0.00840786/step Wall: 26857.9, 0.00840786/step, 13.7936 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44094000 1908.4681 10512.1850 6850.3825 89.7443 -67438.6237 -915.4248 0.0000 0.0000 21926.2882 -27066.9806 309.8514 -48993.2687 -26892.6627 309.8296 -890.4260 -861.3501 312164.7181 -8.5166 -8.3565 PRESSURE: 44094500 146.129 512.914 -112.575 512.914 219.518 -147.847 -112.575 -147.847 -313.128 GPRESSURE: 44094500 318.399 526.545 -170.657 299.598 160.518 -161.447 -103.942 -232.782 -366.953 PRESSAVG: 44094500 -44.184 -12.3976 -96.25 -12.3976 15.6028 -29.3321 -96.25 -29.3321 -16.1694 GPRESSAVG: 44094500 -43.393 -9.99217 -96.908 -14.4738 15.5765 -28.1744 -98.292 -28.9596 -17.2902 TIMING: 44094500 CPU: 26862.1, 0.0083705/step Wall: 26862.1, 0.0083705/step, 13.7311 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44094500 1925.0326 10331.4873 6894.9372 83.6867 -67597.8084 -692.8265 0.0000 0.0000 21936.2590 -27119.2321 309.9924 -49055.4911 -26951.7004 310.7921 17.5065 37.3211 311210.3868 -14.9169 -15.0356 LDB: ============= START OF LOAD BALANCING ============== 26866 LDB: ============== END OF LOAD BALANCING =============== 26866 LDB: =============== DONE WITH MIGRATION ================ 26866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26866.4 LDB: Largest compute 754 load 0.041479 is 13.9% of average load 0.297341 LDB: Average compute 0.010217 is 3.4% of average load 0.297341 LDB: TIME 26866.4 LOAD: AVG 0.297341 MAX 0.322741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26866.4 LOAD: AVG 0.297341 MAX 0.322741 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26866.4 LOAD: AVG 0.297341 MAX 0.313059 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26866.4 LDB: =============== DONE WITH MIGRATION ================ 26866.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44095000 WRITING COORDINATES TO RESTART FILE AT STEP 44095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44095000 -224.956 -355 -96.0471 -355 -415.558 -65.0549 -96.0471 -65.0549 -337.801 GPRESSURE: 44095000 -209.365 -273.062 -108.877 -190.995 -353.855 29.4217 35.2159 -238.816 -381.006 PRESSAVG: 44095000 17.4058 -40.0415 -47.5613 -40.0415 -44.3187 -48.4299 -47.5613 -48.4299 -7.58207 GPRESSAVG: 44095000 18.7537 -42.0612 -47.8958 -36.0321 -43.5712 -49.4186 -47.7814 -46.6874 -7.20191 TIMING: 44095000 CPU: 26866.4, 0.00845029/step Wall: 26866.4, 0.00845029/step, 13.8608 hours remaining, 3845.269531 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: 44095000 1824.5876 10264.7970 6914.8057 98.0667 -67729.9108 -734.7657 0.0000 0.0000 22085.7878 -27276.6315 312.1054 -49362.4194 -27092.7055 310.5843 -326.1052 -314.7420 310703.9155 -11.4983 -10.6731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44095000 PRESSURE: 44095500 -65.1653 -73.9227 -106.031 -73.9227 -264.536 -343.802 -106.031 -343.802 -565.187 GPRESSURE: 44095500 32.3514 -188.37 -53.7923 -97.1534 -209.251 -358.077 -33.9388 -440.587 -590.408 PRESSAVG: 44095500 -23.1553 0.564156 -28.4101 0.564156 -8.10135 1.98357 -28.4101 1.98357 15.3696 GPRESSAVG: 44095500 -22.7882 0.379748 -30.0576 1.4575 -7.8023 0.690647 -26.8841 0.544164 15.4558 TIMING: 44095500 CPU: 26870.6, 0.00847836/step Wall: 26870.6, 0.00847836/step, 13.9057 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44095500 1937.1273 10323.4309 6865.7965 72.9329 -67941.5326 -761.1615 0.0000 0.0000 21934.9403 -27568.4662 309.9737 -49503.4065 -27386.6661 309.8733 -298.2963 -255.7692 310421.7910 -5.2957 -5.0449 PRESSURE: 44096000 -201.252 -210.485 79.9508 -210.485 -244.07 109.417 79.9508 109.417 194.838 GPRESSURE: 44096000 -75.2295 -355.496 258.194 -115.53 -167.537 39.6979 -74.6197 15.369 32.2522 PRESSAVG: 44096000 7.51511 -2.05144 -6.18779 -2.05144 -3.3906 13.7136 -6.18779 13.7136 15.1298 GPRESSAVG: 44096000 10.9566 -2.96114 -5.44402 -0.657584 -4.9261 12.4192 -5.87831 12.3568 15.2641 TIMING: 44096000 CPU: 26874.8, 0.00849006/step Wall: 26874.8, 0.00849006/step, 13.9237 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44096000 1897.7171 10311.6712 6870.5027 78.1829 -67967.7892 -527.1825 0.0000 0.0000 21697.0195 -27639.8781 306.6115 -49336.8976 -27474.2918 308.2841 -83.4948 -70.1716 310340.3250 6.4181 7.0982 LDB: ============= START OF LOAD BALANCING ============== 26879.6 LDB: ============== END OF LOAD BALANCING =============== 26879.6 LDB: =============== DONE WITH MIGRATION ================ 26879.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26879.9 LDB: Largest compute 952 load 0.041485 is 13.9% of average load 0.297571 LDB: Average compute 0.010215 is 3.4% of average load 0.297571 LDB: TIME 26879.9 LOAD: AVG 0.297571 MAX 0.327157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26879.9 LOAD: AVG 0.297571 MAX 0.327157 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26879.9 LOAD: AVG 0.297571 MAX 0.313695 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26879.9 LDB: =============== DONE WITH MIGRATION ================ 26879.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44096500 71.519 38.0008 -183.708 38.0008 -446.036 235.162 -183.708 235.162 35.7838 GPRESSURE: 44096500 11.5622 23.0568 -245.755 26.3391 -363.784 122.202 -53.6092 139.33 79.6935 PRESSAVG: 44096500 33.3032 6.67668 -0.741722 6.67668 17.8746 -58.5666 -0.741722 -58.5666 0.281119 GPRESSAVG: 44096500 33.6059 8.45678 -2.41952 6.95323 16.8551 -57.4506 1.38854 -58.2186 0.721001 TIMING: 44096500 CPU: 26879.1, 0.00844609/step Wall: 26879.1, 0.00844609/step, 13.8504 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44096500 1841.8115 10424.0791 6911.5003 75.9358 -67597.9338 -701.5488 0.0000 0.0000 21667.6823 -27378.4736 306.1970 -49046.1559 -27206.1125 309.6821 -112.9111 -90.8429 312600.4245 17.1530 17.0607 PRESSURE: 44097000 185.287 -137.491 -465.927 -137.491 116.868 -17.9698 -465.927 -17.9698 785.435 GPRESSURE: 44097000 172.842 -57.9424 -483.321 -123.608 114.582 -58.0089 -454.782 -146.269 783.037 PRESSAVG: 44097000 50.2623 17.4554 -16.0493 17.4554 -10.6869 -17.5459 -16.0493 -17.5459 26.7066 GPRESSAVG: 44097000 47.8295 20.0254 -17.13 16.6117 -11.199 -18.9635 -17.8193 -16.6948 27.6917 TIMING: 44097000 CPU: 26883.3, 0.00838221/step Wall: 26883.3, 0.00838221/step, 13.7445 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44097000 1820.9338 10311.5131 6902.8274 86.1884 -67774.6412 -399.6223 0.0000 0.0000 21999.8718 -27052.9292 310.8913 -49052.8010 -26877.4429 310.4605 362.5300 356.8204 310233.5618 22.0940 21.4407 PRESSURE: 44097500 -133.563 -227.495 244.766 -227.495 85.7687 -36.892 244.766 -36.892 -166.132 GPRESSURE: 44097500 -251.925 -314.675 254.161 -68.8104 165.681 -255.981 274.271 -118.085 -78.4413 PRESSAVG: 44097500 13.4149 -42.5908 -42.1551 -42.5908 40.5158 -22.8546 -42.1551 -22.8546 14.6839 GPRESSAVG: 44097500 10.3091 -42.0262 -40.5778 -41.0127 41.1839 -21.7953 -42.6694 -24.6745 13.9332 TIMING: 44097500 CPU: 26887.5, 0.00844687/step Wall: 26887.5, 0.00844687/step, 13.8494 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44097500 1835.9719 10413.8307 6938.0498 73.1835 -67686.5744 -719.3218 0.0000 0.0000 22051.5762 -27093.2840 311.6220 -49144.8603 -26921.5801 311.3052 -71.3086 -54.8951 310350.2716 22.8715 21.8087 LDB: ============= START OF LOAD BALANCING ============== 26893.1 LDB: ============== END OF LOAD BALANCING =============== 26893.1 LDB: =============== DONE WITH MIGRATION ================ 26893.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26893.4 LDB: Largest compute 952 load 0.041687 is 14.0% of average load 0.297747 LDB: Average compute 0.010254 is 3.4% of average load 0.297747 LDB: TIME 26893.4 LOAD: AVG 0.297747 MAX 0.322704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26893.4 LOAD: AVG 0.297747 MAX 0.322704 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26893.4 LOAD: AVG 0.297747 MAX 0.313829 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26893.4 LDB: =============== DONE WITH MIGRATION ================ 26893.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44098000 214.76 -96.624 204.586 -96.624 -149.257 -461.071 204.586 -461.071 -220.193 GPRESSURE: 44098000 73.2024 -35.8587 138.823 -93.1922 -68.551 -347.404 27.2941 -538.218 -119.816 PRESSAVG: 44098000 13.6717 -68.8608 32.58 -68.8608 22.4272 11.0229 32.58 11.0229 5.50068 GPRESSAVG: 44098000 13.6468 -68.1215 33.1544 -69.5861 20.8118 11.7236 32.4465 13.6 5.94565 TIMING: 44098000 CPU: 26891.7, 0.00844274/step Wall: 26891.7, 0.00844274/step, 13.8414 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44098000 1877.3601 10341.3915 6895.4030 90.1939 -67815.9074 -626.4065 0.0000 0.0000 22056.1180 -27181.8473 311.6861 -49237.9653 -27004.9635 310.5480 -51.5637 -38.3882 310289.4394 13.8665 13.4681 PRESSURE: 44098500 -646.663 -400.58 224.781 -400.58 -79.9664 -13.6592 224.781 -13.6592 290.907 GPRESSURE: 44098500 -454.135 -365.36 245.022 -354.013 -154.466 61.3479 308.503 92.4401 271.413 PRESSAVG: 44098500 39.7318 -37.6255 15.0024 -37.6255 -11.8562 -10.8253 15.0024 -10.8253 8.00997 GPRESSAVG: 44098500 40.8005 -35.1418 16.4552 -39.4133 -9.62508 -11.6411 15.8408 -9.33585 6.8926 TIMING: 44098500 CPU: 26896, 0.00851134/step Wall: 26896, 0.00851134/step, 13.9527 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44098500 1925.4208 10365.9715 6917.7064 80.7826 -67545.1288 -850.1700 0.0000 0.0000 21954.9411 -27150.4765 310.2564 -49105.4176 -26979.4394 310.6863 -145.2408 -112.3959 310859.2300 11.9619 12.6893 PRESSURE: 44099000 35.999 -85.9958 61.983 -85.9958 -249.795 64.228 61.983 64.228 -74.3063 GPRESSURE: 44099000 161.457 138.339 37.359 -95.5369 -249.894 169.93 -48.4131 146.132 -114.33 PRESSAVG: 44099000 34.9644 -14.4672 15.9316 -14.4672 23.9512 1.13499 15.9316 1.13499 15.0365 GPRESSAVG: 44099000 34.172 -16.5212 16.8255 -14.1829 23.3898 0.163191 14.2277 -1.09161 16.4821 TIMING: 44099000 CPU: 26900.2, 0.00843677/step Wall: 26900.2, 0.00843677/step, 13.8293 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44099000 1796.2176 10386.3770 6898.3379 76.3066 -67685.3908 -726.0785 0.0000 0.0000 22124.5511 -27129.6790 312.6532 -49254.2301 -26950.1216 310.4392 -96.0339 -67.5889 310342.4120 24.6507 24.6813 PRESSURE: 44099500 481.818 -93.1316 280.949 -93.1316 -98.7036 -280.152 280.949 -280.152 151.247 GPRESSURE: 44099500 434.689 -58.7712 112.551 -146.666 -54.2526 -106.94 252.855 -341.461 207.212 PRESSAVG: 44099500 5.89664 -30.2727 20.9492 -30.2727 9.5434 -34.6826 20.9492 -34.6826 -6.98778 GPRESSAVG: 44099500 4.91482 -29.3377 18.914 -27.7001 9.95108 -34.5711 22.5019 -36.7752 -7.17616 TIMING: 44099500 CPU: 26904.4, 0.00842068/step Wall: 26904.4, 0.00842068/step, 13.8017 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44099500 1847.1621 10232.2920 6871.8564 74.3661 -67763.0794 -756.7577 0.0000 0.0000 21873.0022 -27621.1583 309.0984 -49494.1604 -27440.8796 309.2668 178.1204 195.8827 309636.7667 2.8174 2.5632 LDB: ============= START OF LOAD BALANCING ============== 26906.6 LDB: ============== END OF LOAD BALANCING =============== 26906.6 LDB: =============== DONE WITH MIGRATION ================ 26906.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26907 LDB: Largest compute 952 load 0.043209 is 14.5% of average load 0.298668 LDB: Average compute 0.010257 is 3.4% of average load 0.298668 LDB: TIME 26907 LOAD: AVG 0.298668 MAX 0.320914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26907 LOAD: AVG 0.298668 MAX 0.320914 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26907 LOAD: AVG 0.298668 MAX 0.314717 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26907 LDB: =============== DONE WITH MIGRATION ================ 26907 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44100000 WRITING COORDINATES TO RESTART FILE AT STEP 44100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100000 -674.046 -239.455 123.617 -239.455 -641.799 -31.3449 123.617 -31.3449 -753.444 GPRESSURE: 44100000 -479.563 -133.303 15.4147 -202.111 -515.274 32.543 267.114 -86.8654 -992.771 PRESSAVG: 44100000 -41.8998 -11.0249 34.6655 -11.0249 66.891 -4.63556 34.6655 -4.63556 1.54801 GPRESSAVG: 44100000 -39.1695 -12.5246 34.921 -10.2378 68.031 -5.03461 36.3108 -4.26572 1.71262 TIMING: 44100000 CPU: 26908.6, 0.00845513/step Wall: 26908.6, 0.00845513/step, 13.857 hours remaining, 3845.269531 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: 44100000 1914.3463 10315.6156 6908.4948 80.4600 -67831.2939 -597.9272 0.0000 0.0000 22066.5446 -27143.7598 311.8335 -49210.3044 -26971.3432 309.5821 -689.7632 -662.5358 310548.8066 8.8464 10.1914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44100000 PRESSURE: 44100500 -478.989 322.93 -205.936 322.93 -168.582 -19.9025 -205.936 -19.9025 467.896 GPRESSURE: 44100500 -436.592 247.622 -63.0688 257.524 0.37791 -73.1919 -65.2051 -58.8803 349.694 PRESSAVG: 44100500 -108.612 40.3879 18.16 40.3879 50.3674 -44.7256 18.16 -44.7256 2.53769 GPRESSAVG: 44100500 -107.292 42.0913 17.9742 37.5265 47.7171 -45.0936 20.3977 -44.6311 2.03094 TIMING: 44100500 CPU: 26912.8, 0.00844719/step Wall: 26912.8, 0.00844719/step, 13.8428 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44100500 1865.8978 10336.5165 6975.3630 87.3233 -67738.7038 -663.4879 0.0000 0.0000 22030.3018 -27106.7893 311.3213 -49137.0911 -26926.6745 311.6966 -59.8920 -28.8401 312545.7162 -18.5690 -19.1812 PRESSURE: 44101000 319.535 76.9107 -90.0078 76.9107 85.6751 -226.226 -90.0078 -226.226 7.01836 GPRESSURE: 44101000 421.233 210.955 -13.3858 87.0183 49.5103 -107.2 -198.226 -352.944 31.8056 PRESSAVG: 44101000 -83.3054 12.6071 -33.9238 12.6071 70.6543 -35.7217 -33.9238 -35.7217 15.306 GPRESSAVG: 44101000 -84.9249 13.2904 -34.2818 14.3016 72.1994 -35.9125 -34.0578 -35.7533 16.0973 TIMING: 44101000 CPU: 26917, 0.00841825/step Wall: 26917, 0.00841825/step, 13.7942 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44101000 1836.1417 10349.8765 6908.9559 75.2433 -67793.9392 -638.2782 0.0000 0.0000 21934.2158 -27327.7843 309.9635 -49262.0000 -27146.2187 310.5427 137.4095 167.5162 310843.2581 0.8850 1.1240 LDB: ============= START OF LOAD BALANCING ============== 26920.1 LDB: ============== END OF LOAD BALANCING =============== 26920.1 LDB: =============== DONE WITH MIGRATION ================ 26920.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26920.4 LDB: Largest compute 952 load 0.043041 is 14.5% of average load 0.296525 LDB: Average compute 0.010229 is 3.4% of average load 0.296525 LDB: TIME 26920.5 LOAD: AVG 0.296525 MAX 0.318409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26920.5 LOAD: AVG 0.296525 MAX 0.318409 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26920.5 LOAD: AVG 0.296525 MAX 0.312314 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26920.5 LDB: =============== DONE WITH MIGRATION ================ 26920.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44101500 383.512 -248.674 130.755 -248.674 267.834 -195.395 130.755 -195.395 983.236 GPRESSURE: 44101500 496.01 -299.909 90.119 -143.684 235.304 -228.055 56.025 -182.817 959.763 PRESSAVG: 44101500 5.19035 -62.7226 -0.0874359 -62.7226 32.2094 -43.9245 -0.0874359 -43.9245 -12.491 GPRESSAVG: 44101500 5.29115 -63.7948 1.36087 -62.5727 33.1327 -41.2317 2.4163 -44.6438 -11.6009 TIMING: 44101500 CPU: 26921.2, 0.00841487/step Wall: 26921.2, 0.00841487/step, 13.7875 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44101500 1863.0746 10347.7980 6930.5436 76.0917 -67866.5483 -598.2050 0.0000 0.0000 22071.1285 -27176.1168 311.8983 -49247.2453 -26992.7921 310.3422 544.8604 563.6924 310636.7569 8.3029 8.9410 PRESSURE: 44102000 -55.8865 152.324 -108.337 152.324 334.694 95.1418 -108.337 95.1418 836.643 GPRESSURE: 44102000 -70.2875 30.295 -47.6448 108.464 505.006 120.414 58.2212 8.14237 765.829 PRESSAVG: 44102000 4.0297 -37.4551 1.67221 -37.4551 -30.6844 -15.765 1.67221 -15.765 26.0864 GPRESSAVG: 44102000 5.09236 -37.8046 0.259545 -36.6722 -30.5282 -17.5088 2.69498 -13.901 24.2904 TIMING: 44102000 CPU: 26925.5, 0.00847358/step Wall: 26925.5, 0.00847358/step, 13.8825 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44102000 1883.6626 10450.5713 6902.3207 89.9367 -67819.7387 -580.0624 0.0000 0.0000 21898.3941 -27174.9157 309.4573 -49073.3098 -26999.0188 310.3757 371.8168 400.1825 311052.1412 -0.1894 -0.3818 PRESSURE: 44102500 307.071 52.9368 -399.932 52.9368 311.423 -337.842 -399.932 -337.842 86.6151 GPRESSURE: 44102500 284.47 241.63 -271.831 65.4759 353.435 -429.208 -374.336 -169.367 98.2738 PRESSAVG: 44102500 13.7343 -31.8753 -5.06438 -31.8753 -50.362 -26.6546 -5.06438 -26.6546 -36.9169 GPRESSAVG: 44102500 13.361 -29.7915 -3.65185 -31.1602 -50.3055 -27.0149 -6.19298 -25.9638 -36.5584 TIMING: 44102500 CPU: 26929.7, 0.00845359/step Wall: 26929.7, 0.00845359/step, 13.8486 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44102500 1855.8763 10454.6885 6922.0862 96.3736 -67947.5813 -478.4328 0.0000 0.0000 21978.8525 -27118.1371 310.5943 -49096.9896 -26949.2110 310.6004 235.0363 245.3928 309151.3918 -24.5149 -24.5010 LDB: ============= START OF LOAD BALANCING ============== 26933.6 LDB: ============== END OF LOAD BALANCING =============== 26933.6 LDB: =============== DONE WITH MIGRATION ================ 26933.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26934 LDB: Largest compute 952 load 0.046684 is 15.6% of average load 0.298655 LDB: Average compute 0.010283 is 3.4% of average load 0.298655 LDB: TIME 26934 LOAD: AVG 0.298655 MAX 0.326189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26934 LOAD: AVG 0.298655 MAX 0.326189 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26934 LOAD: AVG 0.298655 MAX 0.314695 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26934 LDB: =============== DONE WITH MIGRATION ================ 26934 Info: useSync: 1 useProxySync: 0 PRESSURE: 44103000 205.873 -55.121 219.123 -55.121 164.499 -10.3723 219.123 -10.3723 62.4298 GPRESSURE: 44103000 33.9077 -293.466 104.899 -112.578 227.482 45.167 219.149 -103.364 208.783 PRESSAVG: 44103000 -6.18413 -4.01675 51.2427 -4.01675 -25.8944 5.74449 51.2427 5.74449 16.5731 GPRESSAVG: 44103000 -6.44687 -5.16825 51.0841 -1.62208 -24.5009 5.0214 50.6659 5.58136 17.0749 TIMING: 44103000 CPU: 26933.9, 0.00844079/step Wall: 26933.9, 0.00844079/step, 13.8265 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44103000 1831.7874 10473.2682 6884.2869 82.9330 -67959.6897 -585.9768 0.0000 0.0000 21887.2553 -27386.1356 309.2999 -49273.3910 -27217.1410 310.4834 144.2672 156.7243 309866.3294 -5.1685 -4.6243 PRESSURE: 44103500 451.342 426.568 -83.3516 426.568 72.0945 231.513 -83.3516 231.513 -16.4191 GPRESSURE: 44103500 310.374 339.807 14.8962 265.848 219.567 157.062 32.1194 174.342 56.9209 PRESSAVG: 44103500 23.5073 -21.1946 49.13 -21.1946 -33.2141 20.3847 49.13 20.3847 -25.3176 GPRESSAVG: 44103500 24.6674 -20.6879 47.7544 -21.4999 -34.0582 17.2434 48.9804 18.1235 -25.4799 TIMING: 44103500 CPU: 26938.2, 0.00849037/step Wall: 26938.2, 0.00849037/step, 13.9065 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44103500 1878.6941 10400.1887 6930.7282 73.5295 -67550.8752 -778.6069 0.0000 0.0000 21884.4258 -27161.9157 309.2599 -49046.3416 -26985.0455 310.6582 169.0059 195.6205 310950.1195 -11.6748 -11.6236 PRESSURE: 44104000 -460.494 -236.353 -213.061 -236.353 20.9831 -352.327 -213.061 -352.327 -572.323 GPRESSURE: 44104000 -356.926 -207.746 -162.958 -123.621 -47.1187 -406.521 -233.413 -394.588 -626.53 PRESSAVG: 44104000 2.23853 16.9562 70.4029 16.9562 -12.7267 23.2144 70.4029 23.2144 4.33442 GPRESSAVG: 44104000 0.088402 16.6611 69.0182 14.9512 -14.394 24.8385 70.8342 25.0082 3.68881 TIMING: 44104000 CPU: 26942.4, 0.00847004/step Wall: 26942.4, 0.00847004/step, 13.872 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44104000 1948.6348 10253.3335 6927.1060 94.2424 -67961.8369 -503.5780 0.0000 0.0000 21951.1115 -27290.9866 310.2022 -49242.0982 -27125.4710 310.7126 -337.2778 -343.5248 310902.5797 -2.0513 -3.5389 LDB: ============= START OF LOAD BALANCING ============== 26947.2 LDB: ============== END OF LOAD BALANCING =============== 26947.2 LDB: =============== DONE WITH MIGRATION ================ 26947.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26947.6 LDB: Largest compute 952 load 0.042321 is 14.3% of average load 0.296539 LDB: Average compute 0.010220 is 3.4% of average load 0.296539 LDB: TIME 26947.6 LOAD: AVG 0.296539 MAX 0.331115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26947.6 LOAD: AVG 0.296539 MAX 0.331115 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26947.6 LOAD: AVG 0.296539 MAX 0.312304 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26947.6 LDB: =============== DONE WITH MIGRATION ================ 26947.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44104500 221.145 374.783 -153.858 374.783 166.357 -157.388 -153.858 -157.388 291.565 GPRESSURE: 44104500 200.616 350.184 -218.867 385.178 103.315 -318.153 -81.0758 -108.224 380.561 PRESSAVG: 44104500 -9.24604 6.8426 -11.3018 6.8426 4.43049 -46.9404 -11.3018 -46.9404 1.8812 GPRESSAVG: 44104500 -8.15261 8.36319 -9.86415 6.13016 5.86069 -47.6355 -9.25535 -45.4008 3.03086 TIMING: 44104500 CPU: 26946.7, 0.00857674/step Wall: 26946.7, 0.00857674/step, 14.0456 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44104500 1884.7534 10572.4918 6899.7217 80.4493 -67846.2165 -620.2304 0.0000 0.0000 22028.4474 -27000.5833 311.2951 -49029.0307 -26837.5590 311.5155 226.3556 228.1638 310882.7537 -0.9781 0.2463 WRITING COORDINATES TO DCD FILE AT STEP 44105000 WRITING COORDINATES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44105000 -785.178 -106.878 78.6335 -106.878 -344.875 -57.8523 78.6335 -57.8523 -350.422 GPRESSURE: 44105000 -797.447 -164.82 99.3982 -90.2449 -387.08 -159.321 139.828 -3.86909 -230.985 PRESSAVG: 44105000 -31.6084 -12.7269 -7.72145 -12.7269 40.4038 -45.9471 -7.72145 -45.9471 -4.03233 GPRESSAVG: 44105000 -32.1391 -13.7866 -6.36686 -13.9318 41.9013 -44.7174 -9.77124 -46.8141 -2.80718 TIMING: 44105000 CPU: 26950.9, 0.00847428/step Wall: 26950.9, 0.00847428/step, 13.8766 hours remaining, 3845.269531 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: 44105000 1894.9601 10432.8893 6898.0981 76.6787 -67499.4703 -861.9723 0.0000 0.0000 21980.6310 -27078.1853 310.6194 -49058.8163 -26901.6635 310.6931 -493.4918 -471.8373 312009.6443 1.5877 2.3183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44105000 PRESSURE: 44105500 -646.254 -58.9002 -297.779 -58.9002 217.474 -231.395 -297.779 -231.395 -354.465 GPRESSURE: 44105500 -561.817 31.7815 -188.932 -122.791 97.3062 -156.46 -270.404 -247.329 -310.942 PRESSAVG: 44105500 -110.914 -25.3716 57.8988 -25.3716 96.0401 -8.36308 57.8988 -8.36308 -34.6946 GPRESSAVG: 44105500 -111.211 -26.3366 57.4321 -27.3989 96.0948 -9.87244 58.9487 -9.75177 -32.4017 TIMING: 44105500 CPU: 26955.2, 0.00844831/step Wall: 26955.2, 0.00844831/step, 13.8329 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44105500 1891.1416 10394.6716 6921.5685 76.5840 -67552.7873 -549.1833 0.0000 0.0000 21892.7294 -26925.2755 309.3772 -48818.0048 -26758.6710 311.5525 -261.0817 -258.4845 312739.3775 -16.5228 -15.8395 LDB: ============= START OF LOAD BALANCING ============== 26960.8 LDB: ============== END OF LOAD BALANCING =============== 26960.8 LDB: =============== DONE WITH MIGRATION ================ 26960.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26961.1 LDB: Largest compute 952 load 0.038843 is 13.1% of average load 0.296785 LDB: Average compute 0.010191 is 3.4% of average load 0.296785 LDB: TIME 26961.1 LOAD: AVG 0.296785 MAX 0.321703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26961.1 LOAD: AVG 0.296785 MAX 0.321703 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26961.1 LOAD: AVG 0.296785 MAX 0.313037 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26961.1 LDB: =============== DONE WITH MIGRATION ================ 26961.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44106000 223.972 64.5929 -216.041 64.5929 -74.0716 -459.386 -216.041 -459.386 498.578 GPRESSURE: 44106000 257.216 52.03 -63.1238 -35.1398 1.53609 -314.566 -172.361 -420.104 503.311 PRESSAVG: 44106000 -6.89188 35.9921 30.7152 35.9921 21.0934 -30.3237 30.7152 -30.3237 42.8075 GPRESSAVG: 44106000 -6.86787 37.7443 32.7362 34.5751 20.968 -30.1321 30.4467 -29.1328 42.5566 TIMING: 44106000 CPU: 26959.4, 0.00844309/step Wall: 26959.4, 0.00844309/step, 13.8232 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44106000 1886.8697 10355.3008 6916.9168 75.2510 -67988.5520 -372.1143 0.0000 0.0000 21992.8158 -27133.5122 310.7916 -49126.3280 -26969.5780 311.1958 216.1594 254.0208 311315.8531 19.0030 18.8856 PRESSURE: 44106500 257.769 370.686 -4.36452 370.686 -145.635 14.8473 -4.36452 14.8473 493.725 GPRESSURE: 44106500 356.258 317.881 -10.5336 364.847 -32.9957 -104.53 -102.27 -43.3104 307.595 PRESSAVG: 44106500 52.4023 10.3359 44.1862 10.3359 -21.7241 -49.4476 44.1862 -49.4476 3.5554 GPRESSAVG: 44106500 51.4773 9.50887 43.1869 12.052 -20.5972 -48.669 44.1006 -49.2058 3.53124 TIMING: 44106500 CPU: 26963.6, 0.00836694/step Wall: 26963.6, 0.00836693/step, 13.6974 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44106500 1894.2548 10456.6060 6913.1524 80.3547 -68017.1721 -376.6224 0.0000 0.0000 22073.8838 -26975.5429 311.9372 -49049.4266 -26798.0038 310.4277 201.9532 210.2856 310653.9102 11.4112 11.4704 PRESSURE: 44107000 -69.7227 -351.198 -48.4848 -351.198 224.35 -185.177 -48.4848 -185.177 58.6536 GPRESSURE: 44107000 -41.0971 -221.292 -57.0486 -320.945 356.357 -115.712 90.4148 -242.35 -15.9433 PRESSAVG: 44107000 10.228 34.0215 23.3912 34.0215 -35.1362 -82.7601 23.3912 -82.7601 9.87232 GPRESSAVG: 44107000 11.6267 35.7619 22.7981 35.7334 -33.4554 -82.7476 23.153 -83.9219 7.23119 TIMING: 44107000 CPU: 26967.7, 0.00830698/step Wall: 26967.7, 0.00830698/step, 13.5981 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44107000 1847.7041 10505.1614 6910.1384 91.1690 -67790.0390 -530.0939 0.0000 0.0000 21940.2686 -27025.6914 310.0490 -48965.9600 -26855.0557 310.3078 71.0936 99.7721 311969.8603 -5.0119 -4.8658 PRESSURE: 44107500 137.011 31.6983 -26.2027 31.6983 152.782 10.0085 -26.2027 10.0085 528.93 GPRESSURE: 44107500 182.979 -38.1717 92.021 -30.825 246.01 17.3072 74.4574 204.007 450.326 PRESSAVG: 44107500 -2.9153 42.6102 -4.35155 42.6102 59.4218 19.8396 -4.35155 19.8396 -16.827 GPRESSAVG: 44107500 -2.95964 42.6901 -2.85683 41.8324 57.9763 19.9073 -6.65986 19.0165 -16.0179 TIMING: 44107500 CPU: 26971.9, 0.00837937/step Wall: 26971.9, 0.00837936/step, 13.7154 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44107500 1800.5636 10350.3045 6881.9534 85.0768 -67707.0537 -611.2636 0.0000 0.0000 22030.5196 -27169.8994 311.3244 -49200.4190 -26994.1498 311.4665 272.9079 293.1051 311730.8494 13.2265 12.9996 LDB: ============= START OF LOAD BALANCING ============== 26974.1 LDB: ============== END OF LOAD BALANCING =============== 26974.1 LDB: =============== DONE WITH MIGRATION ================ 26974.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26974.5 LDB: Largest compute 754 load 0.040446 is 13.7% of average load 0.294711 LDB: Average compute 0.010165 is 3.4% of average load 0.294711 LDB: TIME 26974.5 LOAD: AVG 0.294711 MAX 0.32594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26974.5 LOAD: AVG 0.294711 MAX 0.32594 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26974.5 LOAD: AVG 0.294711 MAX 0.310797 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26974.5 LDB: =============== DONE WITH MIGRATION ================ 26974.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44108000 482.309 -239.525 -868.58 -239.525 413.319 -73.6946 -868.58 -73.6946 382.216 GPRESSURE: 44108000 616.348 -94.8129 -798.56 -155.168 425.902 -208.257 -685.675 -65.0375 322.6 PRESSAVG: 44108000 -10.5033 62.495 -17.7779 62.495 28.3535 7.15956 -17.7779 7.15956 26.6645 GPRESSAVG: 44108000 -9.40708 64.0804 -17.9718 64.043 27.2902 4.4654 -15.3271 5.95962 24.9541 TIMING: 44108000 CPU: 26976.1, 0.00844091/step Wall: 26976.1, 0.00844091/step, 13.815 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44108000 1841.0036 10328.4012 6894.1472 93.8033 -68042.4151 -364.1157 0.0000 0.0000 21983.5285 -27265.6470 310.6603 -49249.1755 -27100.7424 310.2393 425.9479 454.9501 311513.0933 14.8382 14.2791 PRESSURE: 44108500 -301.139 251.935 -134.044 251.935 -97.3337 -130.86 -134.044 -130.86 -376.868 GPRESSURE: 44108500 -402.56 157.735 26.4359 359.445 -131.427 -182.541 -162.288 -226.78 -183.29 PRESSAVG: 44108500 8.99284 30.556 -17.7007 30.556 47.3804 -59.742 -17.7007 -59.742 -9.54753 GPRESSAVG: 44108500 9.04436 31.3692 -16.8037 29.8154 47.1744 -55.903 -20.2576 -58.6411 -10.2498 TIMING: 44108500 CPU: 26980.3, 0.00836202/step Wall: 26980.3, 0.00836202/step, 13.6847 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44108500 1900.9172 10217.0471 6878.7267 83.9272 -67967.1707 -489.7297 0.0000 0.0000 21796.4019 -27579.8804 308.0160 -49376.2823 -27413.3289 309.4592 -258.4470 -239.0924 311403.1454 15.6086 15.3230 PRESSURE: 44109000 109.281 48.9719 -166.394 48.9719 357.296 46.8317 -166.394 46.8317 -168.596 GPRESSURE: 44109000 177.457 91.5184 -100.346 239.69 356.948 42.3527 -289.59 7.21953 -159.802 PRESSAVG: 44109000 -115.998 24.1521 -5.4051 24.1521 56.91 -26.6503 -5.4051 -26.6503 -20.5443 GPRESSAVG: 44109000 -114.436 25.5752 -7.10682 29.6449 56.824 -26.3218 -3.35828 -24.5597 -19.9078 TIMING: 44109000 CPU: 26984.5, 0.00836602/step Wall: 26984.5, 0.00836602/step, 13.6901 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44109000 1879.6747 10217.2037 6832.4680 91.2332 -67867.8829 -685.2655 0.0000 0.0000 21849.4019 -27683.1669 308.7649 -49532.5687 -27519.5776 308.0706 99.3271 124.8675 311381.8537 -26.5441 -25.8400 LDB: ============= START OF LOAD BALANCING ============== 26987.6 LDB: ============== END OF LOAD BALANCING =============== 26987.6 LDB: =============== DONE WITH MIGRATION ================ 26987.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26987.9 LDB: Largest compute 754 load 0.038768 is 13.1% of average load 0.295849 LDB: Average compute 0.010208 is 3.5% of average load 0.295849 LDB: TIME 26987.9 LOAD: AVG 0.295849 MAX 0.31903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 26987.9 LOAD: AVG 0.295849 MAX 0.31903 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 26987.9 LOAD: AVG 0.295849 MAX 0.311888 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 26987.9 LDB: =============== DONE WITH MIGRATION ================ 26987.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44109500 -576.783 -70.9864 -36.4536 -70.9864 -6.89667 704.949 -36.4536 704.949 -121.43 GPRESSURE: 44109500 -308.929 34.0803 -88.2338 -156.331 -18.4965 721.903 -152.968 480.064 -315.993 PRESSAVG: 44109500 8.08005 2.72305 -62.1373 2.72305 23.3798 -5.10751 -62.1373 -5.10751 -16.101 GPRESSAVG: 44109500 7.89669 1.78802 -62.2142 3.22053 22.7262 -5.94618 -65.7044 -5.43044 -16.842 TIMING: 44109500 CPU: 26988.7, 0.00838379/step Wall: 26988.7, 0.00838379/step, 13.718 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44109500 1847.1091 10255.8477 6837.9095 91.8019 -67812.8225 -687.5500 0.0000 0.0000 21632.5577 -27835.1466 305.7006 -49467.7042 -27667.0908 307.0810 -235.0367 -214.4729 312195.7849 5.1196 4.5936 WRITING COORDINATES TO DCD FILE AT STEP 44110000 WRITING COORDINATES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44110000 254.652 13.2113 -497.637 13.2113 117.497 49.7629 -497.637 49.7629 -88.7397 GPRESSURE: 44110000 229.856 -45.2094 -299.441 -258.89 106.794 161.266 -371.273 -93.8293 11.8874 PRESSAVG: 44110000 59.6928 19.9207 -38.3999 19.9207 69.0815 0.234488 -38.3999 0.234488 -3.88019 GPRESSAVG: 44110000 57.2802 19.8571 -39.6123 20.9786 70.2367 0.573255 -37.5058 0.687881 -3.94321 TIMING: 44110000 CPU: 26992.9, 0.00845229/step Wall: 26992.9, 0.00845229/step, 13.8289 hours remaining, 3845.269531 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: 44110000 1832.5404 10250.8131 6846.9568 87.4527 -67879.6438 -561.4914 0.0000 0.0000 21783.9191 -27639.4532 307.8396 -49423.3722 -27459.6494 307.0576 94.4698 116.1791 311680.6933 41.6313 41.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44110000 PRESSURE: 44110500 260.924 -75.1247 -101.29 -75.1247 334.241 -129.757 -101.29 -129.757 -54.0183 GPRESSURE: 44110500 273.361 -136.306 -182.405 -36.1955 292.333 -96.9864 51.993 -24.3181 -23.4913 PRESSAVG: 44110500 -20.3891 37.4334 -9.46806 37.4334 -27.343 -14.4211 -9.46806 -14.4211 7.55763 GPRESSAVG: 44110500 -19.3389 37.9978 -8.89998 37.4271 -25.1378 -14.8661 -10.3601 -13.1434 7.1221 TIMING: 44110500 CPU: 26997.1, 0.00841851/step Wall: 26997.1, 0.00841851/step, 13.7724 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44110500 1824.2373 10314.8976 6909.2564 88.5709 -67943.4262 -423.9391 0.0000 0.0000 21830.1278 -27400.2753 308.4926 -49230.4031 -27222.5477 308.2737 180.3825 180.7342 311573.5220 -13.3915 -12.4515 LDB: ============= START OF LOAD BALANCING ============== 27001 LDB: ============== END OF LOAD BALANCING =============== 27001 LDB: =============== DONE WITH MIGRATION ================ 27001 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27001.4 LDB: Largest compute 754 load 0.041818 is 14.1% of average load 0.296812 LDB: Average compute 0.010196 is 3.4% of average load 0.296812 LDB: TIME 27001.4 LOAD: AVG 0.296812 MAX 0.317966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27001.4 LOAD: AVG 0.296812 MAX 0.317966 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27001.4 LOAD: AVG 0.296812 MAX 0.312934 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27001.4 LDB: =============== DONE WITH MIGRATION ================ 27001.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44111000 395.316 23.5523 138.939 23.5523 732.696 -270.416 138.939 -270.416 -83.0574 GPRESSURE: 44111000 361.217 -154.068 47.4892 78.2045 748.934 -282.956 235.799 -186.834 -53.9378 PRESSAVG: 44111000 2.77568 -33.5269 26.0928 -33.5269 -29.9328 -1.25681 26.0928 -1.25681 -0.236688 GPRESSAVG: 44111000 4.31328 -34.9148 24.9877 -33.6415 -30.7543 -3.10759 26.9474 -1.42062 0.877185 TIMING: 44111000 CPU: 27001.3, 0.00841563/step Wall: 27001.3, 0.00841563/step, 13.7666 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44111000 1907.5702 10354.2072 6859.8313 90.0255 -67549.5550 -699.5845 0.0000 0.0000 21864.4966 -27173.0088 308.9782 -49037.5053 -27003.4248 309.7583 348.3184 352.0711 312035.1911 -9.1313 -8.5213 PRESSURE: 44111500 503.646 -184.928 -273.01 -184.928 226.635 350.023 -273.01 350.023 138.25 GPRESSURE: 44111500 522.958 -99.9865 -202.379 -175.278 179.634 413.612 -249.973 357.347 149.796 PRESSAVG: 44111500 -18.0187 34.2944 1.81528 34.2944 25.1094 62.5856 1.81528 62.5856 -14.2144 GPRESSAVG: 44111500 -18.6268 36.2723 1.46535 35.3113 23.5035 63.5961 4.32803 61.7172 -13.2632 TIMING: 44111500 CPU: 27005.5, 0.0083658/step Wall: 27005.5, 0.0083658/step, 13.6839 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44111500 1802.3163 10218.0718 6854.8058 84.9162 -67968.5077 -316.1592 0.0000 0.0000 21970.3936 -27354.1632 310.4747 -49324.5568 -27187.9776 310.1570 289.5102 284.1295 312029.0782 -2.3746 -2.7955 PRESSURE: 44112000 -6.25275 31.9957 -131.738 31.9957 -304.637 233.81 -131.738 233.81 -106.175 GPRESSURE: 44112000 57.4803 -24.6702 -81.6876 237.933 -263.265 258.141 -66.4445 47.8823 -186.868 PRESSAVG: 44112000 -36.588 -12.3904 70.79 -12.3904 9.30893 38.4133 70.79 38.4133 4.09169 GPRESSAVG: 44112000 -34.9114 -12.4696 71.1014 -12.7348 10.2565 37.4802 69.4352 38.4358 2.75657 TIMING: 44112000 CPU: 27009.7, 0.00833955/step Wall: 27009.7, 0.00833955/step, 13.6398 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44112000 1861.9525 10355.0791 6809.4811 92.1366 -67756.5158 -470.1195 0.0000 0.0000 21860.1748 -27247.8112 308.9172 -49107.9860 -27075.6075 308.9514 -139.0216 -130.8842 311882.1395 -7.7291 -7.2994 LDB: ============= START OF LOAD BALANCING ============== 27014.4 LDB: ============== END OF LOAD BALANCING =============== 27014.4 LDB: =============== DONE WITH MIGRATION ================ 27014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27014.8 LDB: Largest compute 952 load 0.042882 is 14.5% of average load 0.295991 LDB: Average compute 0.010168 is 3.4% of average load 0.295991 LDB: TIME 27014.8 LOAD: AVG 0.295991 MAX 0.318911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27014.8 LOAD: AVG 0.295991 MAX 0.318911 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27014.8 LOAD: AVG 0.295991 MAX 0.312014 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27014.8 LDB: =============== DONE WITH MIGRATION ================ 27014.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44112500 -71.6093 -63.7744 -287.273 -63.7744 136.472 64.439 -287.273 64.439 447.371 GPRESSURE: 44112500 22.7623 -134.588 -273.966 -52.5939 143.185 129.144 -275.705 76.8855 398.977 PRESSAVG: 44112500 -16.1533 -38.2276 -33.6633 -38.2276 -27.2986 25.6901 -33.6633 25.6901 -9.51467 GPRESSAVG: 44112500 -17.3294 -37.2494 -34.78 -35.8969 -25.8797 26.2144 -33.1066 25.4393 -9.12735 TIMING: 44112500 CPU: 27013.9, 0.0083576/step Wall: 27013.9, 0.0083576/step, 13.6682 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44112500 1873.8560 10424.3239 6900.2063 82.3142 -67772.2143 -473.8896 0.0000 0.0000 22027.8120 -26937.5917 311.2861 -48965.4037 -26774.7905 310.1228 170.7448 188.3082 312246.7356 -17.6555 -17.4455 PRESSURE: 44113000 624.571 260.805 181.292 260.805 243.545 126.915 181.292 126.915 490.826 GPRESSURE: 44113000 491.722 373.256 2.24624 182.017 477.277 181.316 174.635 213.335 470.671 PRESSAVG: 44113000 23.4742 -12.2927 35.238 -12.2927 -13.0458 -8.98565 35.238 -8.98565 9.01574 GPRESSAVG: 44113000 25.8688 -12.9449 35.1738 -11.2242 -12.7339 -10.4971 35.6642 -10.7061 8.12741 TIMING: 44113000 CPU: 27018, 0.00834265/step Wall: 27018, 0.00834265/step, 13.6426 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44113000 1879.2420 10199.4261 6896.4299 70.6689 -67917.6668 -296.2438 0.0000 0.0000 21889.4336 -27278.7101 309.3306 -49168.1437 -27099.6367 309.6253 452.9807 479.8900 311342.4765 6.4814 7.0874 PRESSURE: 44113500 21.244 -0.705702 -101.42 -0.705702 -134.765 333.796 -101.42 333.796 127.174 GPRESSURE: 44113500 -103.724 -51.3909 -204.284 15.6145 -9.69096 369.081 56.7116 354.093 165.073 PRESSAVG: 44113500 -0.122362 -22.009 -110.969 -22.009 -48.8603 62.6868 -110.969 62.6868 22.808 GPRESSAVG: 44113500 0.815058 -22.6895 -112.285 -23.4227 -50.3602 63.3285 -111.099 60.4799 24.6992 TIMING: 44113500 CPU: 27022.2, 0.00835388/step Wall: 27022.2, 0.00835388/step, 13.6598 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44113500 1840.3606 10249.5742 6915.8030 88.0499 -67692.9551 -776.3580 0.0000 0.0000 21933.9401 -27441.5853 309.9596 -49375.5254 -27261.4787 308.9745 4.5513 17.2195 311022.9682 -8.7249 -8.2820 LDB: ============= START OF LOAD BALANCING ============== 27027.8 LDB: ============== END OF LOAD BALANCING =============== 27027.8 LDB: =============== DONE WITH MIGRATION ================ 27027.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27028.1 LDB: Largest compute 952 load 0.041752 is 14.1% of average load 0.295842 LDB: Average compute 0.010184 is 3.4% of average load 0.295842 LDB: TIME 27028.1 LOAD: AVG 0.295842 MAX 0.321267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27028.1 LOAD: AVG 0.295842 MAX 0.321267 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27028.1 LOAD: AVG 0.295842 MAX 0.312052 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27028.1 LDB: =============== DONE WITH MIGRATION ================ 27028.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44114000 894.793 -66.9956 -131.247 -66.9956 87.2031 34.3876 -131.247 34.3876 -273.928 GPRESSURE: 44114000 886.072 -10.9063 -24.4042 -90.7102 191.873 -57.1951 -16.8324 243.485 -295.839 PRESSAVG: 44114000 8.53348 -35.8808 -2.2354 -35.8808 -32.5988 78.8562 -2.2354 78.8562 -6.23813 GPRESSAVG: 44114000 9.51204 -36.1193 -3.1457 -35.5378 -33.8153 76.8754 -2.29514 81.7609 -5.801 TIMING: 44114000 CPU: 27026.4, 0.00833531/step Wall: 27026.4, 0.00833531/step, 13.6282 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44114000 1872.8614 10368.5847 6837.8950 87.5438 -67418.7744 -695.1848 0.0000 0.0000 22177.7895 -26769.2847 313.4055 -48947.0742 -26596.0144 310.1789 236.0227 260.7020 312268.1021 -10.1011 -10.0348 PRESSURE: 44114500 442.86 33.7539 51.0919 33.7539 254.755 172.041 51.0919 172.041 -34.5671 GPRESSURE: 44114500 491.658 -167.711 242.057 87.8793 249.887 12.7162 76.6426 312.403 7.83699 PRESSAVG: 44114500 50.2384 42.9327 0.451457 42.9327 -44.4775 -22.3536 0.451457 -22.3536 -16.7617 GPRESSAVG: 44114500 50.6262 41.2815 1.03507 42.9734 -44.1373 -19.8904 0.507779 -25.8274 -15.8265 TIMING: 44114500 CPU: 27030.5, 0.00833328/step Wall: 27030.5, 0.00833328/step, 13.6238 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44114500 1881.5106 10418.1982 6839.9211 80.7178 -67689.1405 -432.0663 0.0000 0.0000 21887.5646 -27013.2946 309.3042 -48900.8591 -26847.6314 311.7970 221.0160 249.7939 311724.6871 -3.6669 -3.1125 WRITING COORDINATES TO DCD FILE AT STEP 44115000 WRITING COORDINATES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44115000 78.2023 -82.9556 315.458 -82.9556 -160.158 -220.212 315.458 -220.212 752.64 GPRESSURE: 44115000 87.7906 -164.099 530.569 -201.705 -182.448 -178.336 166.675 -282.645 829.043 PRESSAVG: 44115000 8.23777 3.02536 -0.799651 3.02536 43.1204 1.90818 -0.799651 1.90818 9.63246 GPRESSAVG: 44115000 9.2375 5.83886 -2.75913 0.751788 42.403 2.46961 -1.74747 1.81286 10.9778 TIMING: 44115000 CPU: 27034.8, 0.00842357/step Wall: 27034.8, 0.00842357/step, 13.7702 hours remaining, 3845.269531 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: 44115000 1800.9591 10455.2126 6871.3633 77.4230 -67818.2486 -560.9594 0.0000 0.0000 22036.0216 -27138.2284 311.4021 -49174.2500 -26976.3322 310.4618 223.5614 244.7953 310675.8172 20.3302 20.8728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44115000 PRESSURE: 44115500 -155.856 -202.37 18.2941 -202.37 334.496 -53.7735 18.2941 -53.7735 400.823 GPRESSURE: 44115500 -54.9193 -129.719 -81.6075 -91.8653 224.967 197.693 4.48591 -161.143 470.068 PRESSAVG: 44115500 -21.9461 -21.4619 -63.9909 -21.4619 12.1175 0.10509 -63.9909 0.10509 14.186 GPRESSAVG: 44115500 -23.1869 -22.2168 -65.4244 -19.2841 12.3333 -1.56109 -63.266 -1.43066 15.0353 TIMING: 44115500 CPU: 27039, 0.0084608/step Wall: 27039, 0.0084608/step, 13.8299 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44115500 1897.9394 10378.0360 6887.7390 75.4449 -67994.4344 -457.4255 0.0000 0.0000 22052.6835 -27160.0171 311.6376 -49212.7006 -26979.5762 311.3148 193.1543 213.3719 309404.3893 1.4525 1.3939 LDB: ============= START OF LOAD BALANCING ============== 27041.2 LDB: ============== END OF LOAD BALANCING =============== 27041.2 LDB: =============== DONE WITH MIGRATION ================ 27041.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27041.6 LDB: Largest compute 754 load 0.043940 is 14.8% of average load 0.296629 LDB: Average compute 0.010213 is 3.4% of average load 0.296629 LDB: TIME 27041.6 LOAD: AVG 0.296629 MAX 0.32743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27041.6 LOAD: AVG 0.296629 MAX 0.32743 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27041.6 LOAD: AVG 0.296629 MAX 0.312864 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27041.6 LDB: =============== DONE WITH MIGRATION ================ 27041.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44116000 240.477 159.363 113.821 159.363 -102.998 318.955 113.821 318.955 -76.6732 GPRESSURE: 44116000 315.427 72.5622 -20.1461 -17.6641 -106.253 263.169 3.03233 389.366 -13.1728 PRESSAVG: 44116000 -13.5903 37.0597 0.226251 37.0597 62.0852 -16.2089 0.226251 -16.2089 -21.973 GPRESSAVG: 44116000 -14.0725 37.9339 0.348903 37.222 61.3318 -15.5097 0.509674 -15.4579 -23.0782 TIMING: 44116000 CPU: 27043.2, 0.00843127/step Wall: 27043.2, 0.00843126/step, 13.7804 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44116000 1878.1591 10457.8300 6802.8858 79.7408 -67771.0532 -613.4264 0.0000 0.0000 21953.9205 -27211.9435 310.2419 -49165.8640 -27043.4617 310.6607 20.2688 65.3339 309866.3961 8.8406 8.0604 PRESSURE: 44116500 218.903 332.187 -441.336 332.187 1085.07 -601.92 -441.336 -601.92 -154.719 GPRESSURE: 44116500 376.797 401.284 -465.988 446.031 908.735 -623.74 -360.4 -556.51 -33.625 PRESSAVG: 44116500 35.5936 55.8295 56.5413 55.8295 7.60187 -31.7932 56.5413 -31.7932 23.0485 GPRESSAVG: 44116500 35.0059 57.7084 57.5941 57.1755 6.13402 -32.5109 58.0255 -29.9983 22.9042 TIMING: 44116500 CPU: 27047.4, 0.00835032/step Wall: 27047.4, 0.00835032/step, 13.647 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44116500 1866.7552 10320.7506 6856.7651 87.5284 -67799.6484 -555.8857 0.0000 0.0000 21716.4919 -27507.2430 306.8867 -49223.7349 -27322.9106 309.6510 383.0854 417.3023 309854.4082 22.0813 21.3480 PRESSURE: 44117000 606.633 -38.37 123.222 -38.37 -738.096 -220.873 123.222 -220.873 146.047 GPRESSURE: 44117000 637.244 72.1677 160.978 48.0187 -806.947 -431.581 76.958 -38.298 223.301 PRESSAVG: 44117000 58.0924 28.8553 30.0402 28.8553 -79.8009 5.21255 30.0402 5.21255 19.1686 GPRESSAVG: 44117000 56.0731 28.8566 27.8776 28.4945 -80.7493 4.38413 29.7463 3.30969 18.4148 TIMING: 44117000 CPU: 27051.5, 0.00833328/step Wall: 27051.5, 0.00833328/step, 13.618 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44117000 1863.4299 10267.7652 6819.3445 82.1299 -67656.5156 -743.7887 0.0000 0.0000 22056.1481 -27311.4866 311.6866 -49367.6347 -27141.2349 309.3448 4.8614 17.8659 310928.5787 -0.8466 -2.0871 LDB: ============= START OF LOAD BALANCING ============== 27054.6 LDB: ============== END OF LOAD BALANCING =============== 27054.6 LDB: =============== DONE WITH MIGRATION ================ 27054.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27054.9 LDB: Largest compute 952 load 0.044117 is 14.8% of average load 0.297827 LDB: Average compute 0.010207 is 3.4% of average load 0.297827 LDB: TIME 27055 LOAD: AVG 0.297827 MAX 0.322798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27055 LOAD: AVG 0.297827 MAX 0.322798 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27055 LOAD: AVG 0.297827 MAX 0.313855 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27055 LDB: =============== DONE WITH MIGRATION ================ 27055 Info: useSync: 1 useProxySync: 0 PRESSURE: 44117500 274.46 -211.072 424.704 -211.072 -169.383 107.287 424.704 107.287 -504.269 GPRESSURE: 44117500 266.958 -233.192 541.054 -24.748 -110.91 34.3755 507.874 264.836 -482.013 PRESSAVG: 44117500 43.6659 1.55207 45.0153 1.55207 -122.769 -7.75569 45.0153 -7.75569 -0.0277468 GPRESSAVG: 44117500 43.117 -0.929751 45.181 1.13308 -122.517 -4.46339 44.22 -8.44329 -1.56764 TIMING: 44117500 CPU: 27055.7, 0.00838457/step Wall: 27055.7, 0.00838457/step, 13.7006 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44117500 1852.0745 10303.1989 6811.6782 84.6075 -67680.1590 -730.0320 0.0000 0.0000 21957.8669 -27400.7651 310.2977 -49358.6320 -27216.5826 309.1530 -133.0640 -108.6550 311931.6666 -26.3769 -26.9894 PRESSURE: 44118000 428.145 20.5903 -465.715 20.5903 267.594 -255.873 -465.715 -255.873 741.432 GPRESSURE: 44118000 416.044 71.0063 -411.913 -133.665 318.141 -471.382 -338.211 25.2555 763.513 PRESSAVG: 44118000 -4.61874 -42.8382 60.1207 -42.8382 29.2626 -44.3108 60.1207 -44.3108 -24.6744 GPRESSAVG: 44118000 -4.39694 -41.9178 55.6756 -43.2504 28.8114 -43.7751 58.5512 -46.1605 -25.0098 TIMING: 44118000 CPU: 27059.9, 0.00841624/step Wall: 27059.9, 0.00841624/step, 13.7512 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44118000 1871.7835 10307.8481 6902.8442 84.6096 -67883.5381 -394.5111 0.0000 0.0000 21872.8809 -27238.0829 309.0967 -49110.9638 -27068.3175 309.2082 479.0572 499.2327 310969.0025 -0.0102 -0.1984 PRESSURE: 44118500 -821.793 -364.229 109.194 -364.229 635.592 159.901 109.194 159.901 -747.224 GPRESSURE: 44118500 -734.253 -158.642 111.819 -400.56 553.227 28.9373 159.059 -3.2273 -761.363 PRESSAVG: 44118500 -4.97374 70.249 43.7439 70.249 20.8914 -22.9823 43.7439 -22.9823 -4.9806 GPRESSAVG: 44118500 -4.33841 71.4768 44.2043 70.1268 18.9307 -22.7607 45.4455 -26.2559 -3.79856 TIMING: 44118500 CPU: 27064.1, 0.00833852/step Wall: 27064.1, 0.00833851/step, 13.623 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44118500 1897.6822 10269.8090 6835.3254 89.0627 -67589.2776 -702.0574 0.0000 0.0000 22108.6402 -27090.8156 312.4284 -49199.4557 -26917.9125 309.4594 -311.1418 -314.1294 311820.5989 3.6457 3.5979 LDB: ============= START OF LOAD BALANCING ============== 27068 LDB: ============== END OF LOAD BALANCING =============== 27068 LDB: =============== DONE WITH MIGRATION ================ 27068 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27068.4 LDB: Largest compute 952 load 0.042442 is 14.3% of average load 0.297066 LDB: Average compute 0.010171 is 3.4% of average load 0.297066 LDB: TIME 27068.4 LOAD: AVG 0.297066 MAX 0.320333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27068.4 LOAD: AVG 0.297066 MAX 0.320333 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27068.4 LOAD: AVG 0.297066 MAX 0.313125 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27068.4 LDB: =============== DONE WITH MIGRATION ================ 27068.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44119000 -73.0272 -267.976 249.285 -267.976 -250.875 -154.808 249.285 -154.808 79.7085 GPRESSURE: 44119000 -47.0326 -278.898 153.75 -110.396 -141.527 -68.7838 354.417 -20.9404 10.0307 PRESSAVG: 44119000 -6.60247 51.878 -19.1422 51.878 -8.96541 -122.211 -19.1422 -122.211 3.91303 GPRESSAVG: 44119000 -8.2436 54.7558 -18.5689 53.7186 -7.54284 -120.416 -17.964 -120.003 3.29299 TIMING: 44119000 CPU: 27068.3, 0.00840042/step Wall: 27068.3, 0.00840042/step, 13.723 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44119000 1873.5835 10309.3646 6827.8801 85.4205 -67794.0959 -428.8650 0.0000 0.0000 21831.6259 -27295.0863 308.5137 -49126.7123 -27113.7271 309.8289 -81.3979 -59.5095 312199.5865 -3.8850 -4.1645 PRESSURE: 44119500 -93.8813 -179.066 -172.043 -179.066 -601.005 -95.7271 -172.043 -95.7271 -384.413 GPRESSURE: 44119500 -152.732 -199.647 -48.3075 -206.894 -575.485 16.239 -16.2798 -190.342 -289.764 PRESSAVG: 44119500 74.9378 40.5997 62.7942 40.5997 -10.8026 -21.5884 62.7942 -21.5884 -25.7506 GPRESSAVG: 44119500 74.0045 39.3545 66.0078 39.1593 -11.2008 -22.1281 62.1353 -19.7032 -25.1379 TIMING: 44119500 CPU: 27072.5, 0.0083197/step Wall: 27072.5, 0.0083197/step, 13.59 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44119500 1868.2364 10358.3289 6871.7328 93.5513 -67539.1474 -580.1055 0.0000 0.0000 21954.2707 -26973.1328 310.2469 -48927.4036 -26801.6939 309.8980 -359.7662 -339.3270 312709.3187 12.7949 12.5553 WRITING COORDINATES TO DCD FILE AT STEP 44120000 WRITING COORDINATES TO RESTART FILE AT STEP 44120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44120000 -459.136 429.712 437.869 429.712 -550.275 316.677 437.869 316.677 104.902 GPRESSURE: 44120000 -539.559 376.601 459.944 307.824 -391.748 231.566 245.898 143.394 53.3349 PRESSAVG: 44120000 -14.558 23.3659 8.95936 23.3659 -38.8445 -23.8186 8.95936 -23.8186 16.6972 GPRESSAVG: 44120000 -12.9642 24.302 7.68702 23.2226 -39.0272 -23.537 6.70453 -24.5749 16.8897 TIMING: 44120000 CPU: 27076.7, 0.00837529/step Wall: 27076.7, 0.00837529/step, 13.6796 hours remaining, 3845.269531 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: 44120000 1938.9247 10375.3071 6873.1418 81.5491 -67592.8370 -644.1889 0.0000 0.0000 22162.6304 -26805.4727 313.1913 -48968.1031 -26634.3424 310.7655 -301.5029 -292.6575 312048.3903 -12.2351 -11.7005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44120000 LDB: ============= START OF LOAD BALANCING ============== 27081.4 LDB: ============== END OF LOAD BALANCING =============== 27081.4 LDB: =============== DONE WITH MIGRATION ================ 27081.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27081.7 LDB: Largest compute 952 load 0.042530 is 14.4% of average load 0.295995 LDB: Average compute 0.010198 is 3.4% of average load 0.295995 LDB: TIME 27081.7 LOAD: AVG 0.295995 MAX 0.3154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27081.7 LOAD: AVG 0.295995 MAX 0.3154 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27081.7 LOAD: AVG 0.295995 MAX 0.31222 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27081.7 LDB: =============== DONE WITH MIGRATION ================ 27081.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44120500 148.296 -459.635 31.8243 -459.635 11.7821 378.934 31.8243 378.934 468.765 GPRESSURE: 44120500 104.902 -470.413 10.6189 -347.606 60.5701 237.749 -85.6335 156.426 490.421 PRESSAVG: 44120500 30.1204 42.1711 5.06241 42.1711 -78.3723 -72.2407 5.06241 -72.2407 -18.225 GPRESSAVG: 44120500 28.5581 42.1277 6.42984 43.5304 -75.3408 -70.4714 4.56519 -72.9345 -17.7861 TIMING: 44120500 CPU: 27080.8, 0.00836946/step Wall: 27080.8, 0.00836946/step, 13.6689 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44120500 1900.5116 10265.5263 6882.8693 92.1750 -67534.6094 -677.4118 0.0000 0.0000 22068.6486 -27002.2905 311.8632 -49070.9390 -26828.7881 311.9908 209.6145 218.6311 312165.9935 -22.1590 -21.5229 PRESSURE: 44121000 -154.409 97.3407 -4.92058 97.3407 18.136 -218.662 -4.92058 -218.662 -645.507 GPRESSURE: 44121000 -237.808 -52.4076 81.8407 153.894 23.0067 -413.726 -107.911 29.261 -495.435 PRESSAVG: 44121000 57.9758 88.3232 57.6832 88.3232 -17.6165 -15.6099 57.6832 -15.6099 35.322 GPRESSAVG: 44121000 58.1083 87.853 57.9096 86.9731 -17.9393 -16.8765 57.4326 -15.8738 35.0703 TIMING: 44121000 CPU: 27085, 0.00839014/step Wall: 27085, 0.00839014/step, 13.7016 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44121000 1897.7799 10329.8849 6871.2409 75.2192 -67455.3287 -820.9525 0.0000 0.0000 21908.4393 -27193.7171 309.5992 -49102.1564 -27022.3437 310.4183 -260.5936 -236.7456 311316.9343 25.2271 25.0798 PRESSURE: 44121500 364.174 316.973 79.7209 316.973 435.428 -85.1707 79.7209 -85.1707 321.801 GPRESSURE: 44121500 426.596 248.417 26.728 196.265 377.818 -81.9893 54.4926 106.747 336.234 PRESSAVG: 44121500 8.47462 27.9917 20.4366 27.9917 -37.5774 -22.5808 20.4366 -22.5808 -5.03332 GPRESSAVG: 44121500 10.5873 28.5256 19.1317 29.6998 -39.5443 -22.007 20.4674 -22.5577 -6.81132 TIMING: 44121500 CPU: 27089.2, 0.0084057/step Wall: 27089.2, 0.0084057/step, 13.7258 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44121500 1755.0930 10293.5246 6863.0020 85.0774 -67705.3231 -616.3614 0.0000 0.0000 21872.1307 -27452.8568 309.0861 -49324.9875 -27277.4788 309.4218 373.8009 380.2157 311669.8248 -11.3787 -11.9228 LDB: ============= START OF LOAD BALANCING ============== 27094.8 LDB: ============== END OF LOAD BALANCING =============== 27094.8 LDB: =============== DONE WITH MIGRATION ================ 27094.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27095.2 LDB: Largest compute 952 load 0.043036 is 14.5% of average load 0.296039 LDB: Average compute 0.010192 is 3.4% of average load 0.296039 LDB: TIME 27095.2 LOAD: AVG 0.296039 MAX 0.318968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27095.2 LOAD: AVG 0.296039 MAX 0.318968 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27095.2 LOAD: AVG 0.296039 MAX 0.312247 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27095.2 LDB: =============== DONE WITH MIGRATION ================ 27095.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44122000 502.168 -83.2872 99.1367 -83.2872 -132.756 122.66 99.1367 122.66 196.237 GPRESSURE: 44122000 338.066 -133.2 151.711 111.323 -43.0486 106.392 259.383 69.8868 329.469 PRESSAVG: 44122000 -3.42547 -31.8062 -13.414 -31.8062 28.0132 52.7495 -13.414 52.7495 -5.48262 GPRESSAVG: 44122000 -4.42656 -33.1833 -13.0051 -31.4349 28.5918 51.1146 -16.2415 51.6819 -4.73887 TIMING: 44122000 CPU: 27093.5, 0.0084529/step Wall: 27093.5, 0.0084529/step, 13.8017 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44122000 1852.2279 10335.8588 6844.4631 88.6484 -67573.0044 -803.2902 0.0000 0.0000 21871.7835 -27383.3129 309.0812 -49255.0964 -27224.3622 308.6692 188.5496 208.1619 311487.7057 6.3684 6.4755 PRESSURE: 44122500 -265.208 460.818 121.186 460.818 249.335 211.473 121.186 211.473 -121.553 GPRESSURE: 44122500 -318.002 386.485 36.0614 360.839 375.554 262.949 167.917 268.443 -163.878 PRESSAVG: 44122500 -33.2771 27.6634 -3.4949 27.6634 44.4912 30.0368 -3.4949 30.0368 -18.4227 GPRESSAVG: 44122500 -33.1395 26.7942 -3.97308 24.6863 44.5279 29.6112 -1.57114 27.0293 -19.4105 TIMING: 44122500 CPU: 27097.7, 0.00840018/step Wall: 27097.7, 0.00840018/step, 13.7145 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44122500 1856.3003 10434.2488 6902.3684 83.6819 -67797.0212 -597.4834 0.0000 0.0000 21820.8998 -27297.0054 308.3622 -49117.9052 -27127.3746 309.0768 -45.8089 -35.4421 311451.6155 -2.4028 -2.6740 PRESSURE: 44123000 180.048 -204.834 81.6088 -204.834 60.4955 156.856 81.6088 156.856 377.432 GPRESSURE: 44123000 244.069 -147.929 -3.65246 -272.884 64.5875 -73.0158 -112.524 113.836 353.019 PRESSAVG: 44123000 -33.615 -8.96768 -4.74819 -8.96768 25.0894 -63.1065 -4.74819 -63.1065 -38.4337 GPRESSAVG: 44123000 -34.2482 -9.56519 -4.0322 -6.96501 22.1936 -64.8255 -4.96286 -59.8489 -37.5265 TIMING: 44123000 CPU: 27101.9, 0.0083867/step Wall: 27101.9, 0.0083867/step, 13.6913 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44123000 1814.0734 10298.5993 6915.0900 78.7604 -68027.7787 -384.2760 0.0000 0.0000 21997.3620 -27308.1696 310.8558 -49305.5316 -27135.2924 309.5660 205.9919 220.5584 309797.8388 -15.6531 -16.5270 PRESSURE: 44123500 425.111 88.8144 44.2267 88.8144 -227.267 -288.898 44.2267 -288.898 42.5696 GPRESSURE: 44123500 374.928 209.575 109.047 136.591 -199.218 -369.407 80.2691 -112.877 154.387 PRESSAVG: 44123500 13.6081 -26.4766 -23.8322 -26.4766 5.13942 18.5471 -23.8322 18.5471 1.67565 GPRESSAVG: 44123500 12.0964 -25.7846 -24.5258 -23.2462 4.37652 21.2241 -23.8757 14.7911 1.18297 TIMING: 44123500 CPU: 27106, 0.00836694/step Wall: 27106, 0.00836694/step, 13.6579 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44123500 1841.7597 10308.5835 6874.1191 83.0079 -67912.4612 -508.2900 0.0000 0.0000 21771.2470 -27542.0340 307.6605 -49313.2810 -27375.5026 308.4041 80.1377 110.0324 310291.2301 6.8077 5.8853 LDB: ============= START OF LOAD BALANCING ============== 27108.3 LDB: ============== END OF LOAD BALANCING =============== 27108.3 LDB: =============== DONE WITH MIGRATION ================ 27108.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27108.6 LDB: Largest compute 952 load 0.038120 is 12.9% of average load 0.296154 LDB: Average compute 0.010222 is 3.5% of average load 0.296154 LDB: TIME 27108.6 LOAD: AVG 0.296154 MAX 0.317674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27108.6 LOAD: AVG 0.296154 MAX 0.317674 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27108.6 LOAD: AVG 0.296154 MAX 0.312289 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27108.6 LDB: =============== DONE WITH MIGRATION ================ 27108.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44124000 -142.882 418.922 -223.399 418.922 -562.434 328.504 -223.399 328.504 -184.866 GPRESSURE: 44124000 -195.362 495.629 9.74683 313.219 -487.604 315.601 22.588 281.421 -137.358 PRESSAVG: 44124000 -31.5204 1.18613 -53.0603 1.18613 47.9004 26.6519 -53.0603 26.6519 -3.38731 GPRESSAVG: 44124000 -33.0136 0.567787 -53.4335 -0.90404 47.2506 27.9766 -51.5082 28.6787 -1.43635 TIMING: 44124000 CPU: 27110.3, 0.00847153/step Wall: 27110.3, 0.00847153/step, 13.8274 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44124000 1874.1211 10298.1615 6874.9646 82.2832 -67794.1934 -733.8951 0.0000 0.0000 22098.1828 -27300.3752 312.2806 -49398.5580 -27128.2059 309.4959 -296.7272 -273.4412 310699.0316 4.3309 4.2669 PRESSURE: 44124500 -264.5 23.5809 -37.4186 23.5809 -47.6536 81.9413 -37.4186 81.9413 313.023 GPRESSURE: 44124500 -204.875 -271.332 67.791 -31.7986 -44.2409 194.886 58.8636 177.146 328.448 PRESSAVG: 44124500 -7.32552 -31.7538 -7.30187 -31.7538 47.029 -23.0304 -7.30187 -23.0304 34.6033 GPRESSAVG: 44124500 -5.88103 -31.716 -3.78337 -34.2577 47.5878 -23.1452 -10.5796 -23.2547 33.7307 TIMING: 44124500 CPU: 27114.5, 0.00847145/step Wall: 27114.5, 0.00847145/step, 13.8261 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44124500 1873.1861 10438.8038 6881.8675 89.1327 -67700.9674 -532.4571 0.0000 0.0000 21929.9121 -27020.5224 309.9027 -48950.4345 -26845.0584 310.6272 0.2898 26.4441 311284.8640 24.7689 25.1458 WRITING COORDINATES TO DCD FILE AT STEP 44125000 WRITING COORDINATES TO RESTART FILE AT STEP 44125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44125000 446.034 -125.964 161.233 -125.964 487.46 334.082 161.233 334.082 -90.6456 GPRESSURE: 44125000 478.717 -69.0171 84.3353 -131.652 434.567 303.252 259.162 374.977 -88.0182 PRESSAVG: 44125000 -52.5475 -4.32976 93.1028 -4.32976 14.9513 74.0589 93.1028 74.0589 19.1888 GPRESSAVG: 44125000 -54.4076 -3.74134 91.3446 -5.54041 15.4937 72.1878 94.9048 73.3249 20.7548 TIMING: 44125000 CPU: 27118.7, 0.00842052/step Wall: 27118.7, 0.00842052/step, 13.7418 hours remaining, 3845.269531 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: 44125000 1832.1157 10370.5875 6848.1391 97.2600 -67763.3576 -564.7213 0.0000 0.0000 21924.8352 -27255.1415 309.8309 -49179.9767 -27088.6865 311.2279 280.9495 275.0888 311226.3701 -6.1358 -6.0530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44125000 LDB: ============= START OF LOAD BALANCING ============== 27121.8 LDB: ============== END OF LOAD BALANCING =============== 27121.8 LDB: =============== DONE WITH MIGRATION ================ 27121.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27122.1 LDB: Largest compute 952 load 0.040778 is 13.7% of average load 0.297181 LDB: Average compute 0.010205 is 3.4% of average load 0.297181 LDB: TIME 27122.2 LOAD: AVG 0.297181 MAX 0.321368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27122.2 LOAD: AVG 0.297181 MAX 0.321368 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27122.2 LOAD: AVG 0.297181 MAX 0.312159 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27122.2 LDB: =============== DONE WITH MIGRATION ================ 27122.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44125500 -178.859 268.023 295.797 268.023 -202.794 -728.788 295.797 -728.788 167.631 GPRESSURE: 44125500 -174.096 357.883 261.652 229.144 -116.881 -685.113 297.167 -776.781 113.023 PRESSAVG: 44125500 -38.1654 -17.6584 -21.1805 -17.6584 50.0516 -62.0028 -21.1805 -62.0028 -9.46078 GPRESSAVG: 44125500 -36.6539 -18.1695 -20.3569 -18.0643 48.716 -63.2395 -21.5311 -60.8602 -9.65143 TIMING: 44125500 CPU: 27122.9, 0.00836378/step Wall: 27122.9, 0.00836378/step, 13.6481 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44125500 1861.8361 10357.7356 6809.3309 88.2068 -68139.9717 -390.1543 0.0000 0.0000 22001.9416 -27411.0750 310.9205 -49413.0166 -27240.0467 309.7765 -71.3404 -59.3181 312430.9857 0.8085 0.8035 PRESSURE: 44126000 -914.117 -207.038 -184.88 -207.038 -369.784 -172.9 -184.88 -172.9 -520.879 GPRESSURE: 44126000 -788.066 -139.995 -134.428 -164.641 -305.498 -170.922 -318.603 -153.223 -597.756 PRESSAVG: 44126000 37.3753 -10.4062 -58.3627 -10.4062 -4.73386 -60.9306 -58.3627 -60.9306 6.79275 GPRESSAVG: 44126000 37.0678 -8.93863 -58.6209 -12.3657 -4.77576 -59.7825 -57.426 -60.7366 6.43562 TIMING: 44126000 CPU: 27127.1, 0.00834792/step Wall: 27127.1, 0.00834792/step, 13.621 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44126000 1901.8264 10311.2008 6883.9180 72.6861 -67860.8670 -632.0692 0.0000 0.0000 21778.9145 -27544.3904 307.7688 -49323.3049 -27381.9279 309.3786 -601.5933 -563.7735 312309.5182 13.1447 12.9092 PRESSURE: 44126500 -569.407 181.969 -333.958 181.969 -349.384 -680.542 -333.958 -680.542 -229.366 GPRESSURE: 44126500 -578.211 36.5332 -320.821 224.016 -418.111 -613.929 -507.208 -557.49 -73.0795 PRESSAVG: 44126500 55.8325 -19.2906 -7.95537 -19.2906 -26.0501 -11.443 -7.95537 -11.443 -39.2336 GPRESSAVG: 44126500 57.5085 -22.5093 -7.55255 -18.9495 -27.9259 -11.9874 -7.08814 -13.2133 -37.2608 TIMING: 44126500 CPU: 27131.3, 0.00835791/step Wall: 27131.3, 0.00835791/step, 13.6362 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44126500 1855.9569 10322.3684 6880.6776 82.8463 -67698.3078 -625.5640 0.0000 0.0000 21771.1002 -27410.9224 307.6584 -49182.0226 -27243.0242 308.2423 -382.7190 -356.4670 313032.9792 -3.1504 -2.5594 LDB: ============= START OF LOAD BALANCING ============== 27135.2 LDB: ============== END OF LOAD BALANCING =============== 27135.2 LDB: =============== DONE WITH MIGRATION ================ 27135.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27135.5 LDB: Largest compute 952 load 0.042204 is 14.3% of average load 0.295367 LDB: Average compute 0.010149 is 3.4% of average load 0.295367 LDB: TIME 27135.5 LOAD: AVG 0.295367 MAX 0.324142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27135.5 LOAD: AVG 0.295367 MAX 0.324142 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27135.5 LOAD: AVG 0.295367 MAX 0.310536 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27135.5 LDB: =============== DONE WITH MIGRATION ================ 27135.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44127000 -185.391 136.355 203.727 136.355 -104.681 -229.331 203.727 -229.331 -646.089 GPRESSURE: 44127000 -123.998 99.32 279.144 206.117 -154.383 -188.467 49.3994 -37.6793 -612.584 PRESSAVG: 44127000 54.6712 15.1845 33.1163 15.1845 -76.1027 -1.97246 33.1163 -1.97246 2.71807 GPRESSAVG: 44127000 54.6888 14.0191 33.6873 18.4048 -73.2398 0.322797 31.6755 -2.02778 4.67455 TIMING: 44127000 CPU: 27135.4, 0.00834762/step Wall: 27135.4, 0.00834762/step, 13.6182 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44127000 1902.7843 10379.6269 6892.9306 73.9817 -67790.4407 -566.3632 0.0000 0.0000 21734.3705 -27373.1098 307.1394 -49107.4803 -27199.7303 309.5052 -312.0536 -296.9884 311797.5396 -6.2378 -4.6255 PRESSURE: 44127500 141.814 -295.71 -49.9768 -295.71 -349.501 -45.1575 -49.9768 -45.1575 81.3475 GPRESSURE: 44127500 71.8379 -256.927 -4.76494 -203.534 -144.888 70.4397 15.8676 -244.987 -0.966432 PRESSAVG: 44127500 27.9042 -54.7424 54.2351 -54.7424 -62.8388 24.7361 54.2351 24.7361 -5.66518 GPRESSAVG: 44127500 28.5985 -54.5565 54.3861 -56.1187 -60.5678 25.0629 54.5879 24.2512 -5.55753 TIMING: 44127500 CPU: 27139.6, 0.00839902/step Wall: 27139.6, 0.00839902/step, 13.7009 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44127500 1844.9785 10181.1175 6880.1880 91.0265 -67602.3729 -535.1377 0.0000 0.0000 21983.7211 -27156.4790 310.6631 -49140.2001 -26988.9047 309.0266 -42.1133 -24.6723 312144.6890 -13.5333 -12.5089 PRESSURE: 44128000 -218.089 -105.603 -175.457 -105.603 -276.566 -254.389 -175.457 -254.389 -471.677 GPRESSURE: 44128000 -149.421 -231.048 -134.077 -117.352 -243.181 -258.67 -278.313 -492.024 -496.791 PRESSAVG: 44128000 36.1291 -4.74597 88.5038 -4.74597 -38.4855 -27.1014 88.5038 -27.1014 1.78376 GPRESSAVG: 44128000 36.6814 -6.87659 88.8769 -2.80685 -39.1711 -28.9869 89.2909 -26.9604 1.13995 TIMING: 44128000 CPU: 27143.8, 0.00830421/step Wall: 27143.8, 0.00830421/step, 13.5451 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44128000 1864.2164 10291.3558 6870.2790 92.2395 -67884.8981 -353.6832 0.0000 0.0000 22015.5110 -27104.9795 311.1123 -49120.4906 -26931.5551 310.8936 -322.1108 -296.4642 312697.3714 -0.1909 -0.4499 LDB: ============= START OF LOAD BALANCING ============== 27148.5 LDB: ============== END OF LOAD BALANCING =============== 27148.5 LDB: =============== DONE WITH MIGRATION ================ 27148.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27148.8 LDB: Largest compute 952 load 0.041134 is 13.9% of average load 0.296104 LDB: Average compute 0.010173 is 3.4% of average load 0.296104 LDB: TIME 27148.8 LOAD: AVG 0.296104 MAX 0.321045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27148.9 LOAD: AVG 0.296104 MAX 0.321045 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27148.9 LOAD: AVG 0.296104 MAX 0.312208 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27148.9 LDB: =============== DONE WITH MIGRATION ================ 27148.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44128500 -530.64 -168.617 -223.911 -168.617 -148.921 -117.358 -223.911 -117.358 768.279 GPRESSURE: 44128500 -385.397 -24.2023 -160.396 -164.818 -25.7025 -112.227 -297.774 -145.679 556.894 PRESSAVG: 44128500 11.0495 -91.2097 9.95317 -91.2097 -73.2928 -31.6943 9.95317 -31.6943 18.1895 GPRESSAVG: 44128500 10.7807 -87.5377 10.7314 -91.5059 -74.286 -29.6813 11.8406 -30.2494 17.9702 TIMING: 44128500 CPU: 27148, 0.008348/step Wall: 27148, 0.008348/step, 13.6154 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44128500 1801.7404 10367.7946 6947.5820 84.4544 -68003.0811 -461.7512 0.0000 0.0000 22126.6873 -27136.5738 312.6834 -49263.2611 -26964.8858 310.0960 29.5729 48.5981 312342.7460 -14.6846 -15.1784 PRESSURE: 44129000 606.456 9.49403 -221.759 9.49403 251.686 -6.45162 -221.759 -6.45162 -58.9034 GPRESSURE: 44129000 437.468 -83.9936 -313.497 134.568 422.605 -9.59747 -272.329 179.037 22.6346 PRESSAVG: 44129000 33.7217 38.4912 -0.164417 38.4912 -44.0529 37.9995 -0.164417 37.9995 -8.70294 GPRESSAVG: 44129000 32.5007 37.2962 0.364284 39.2745 -46.1049 37.0921 0.347479 37.8565 -8.3685 TIMING: 44129000 CPU: 27152.1, 0.00832099/step Wall: 27152.1, 0.00832099/step, 13.5701 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44129000 1898.7739 10376.0402 6902.0927 84.3231 -67857.2948 -526.5866 0.0000 0.0000 22071.0413 -27051.6100 311.8970 -49122.6513 -26882.4005 310.6897 266.4129 294.2359 311116.5793 -6.3447 -7.3242 PRESSURE: 44129500 -226.883 94.5806 -25.6306 94.5806 -389.159 -434.278 -25.6306 -434.278 -397.643 GPRESSURE: 44129500 -423.981 -44.5685 -184.537 110.425 -119.355 -154.98 -101.918 -451.319 -441.869 PRESSAVG: 44129500 55.0563 32.7758 -18.0613 32.7758 -33.9864 -62.0408 -18.0613 -62.0408 -20.0007 GPRESSAVG: 44129500 55.4376 30.4711 -18.6051 31.2522 -32.9301 -59.155 -19.1559 -61.2667 -18.3427 TIMING: 44129500 CPU: 27156.3, 0.00835373/step Wall: 27156.3, 0.00835373/step, 13.6224 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44129500 1892.6834 10271.5717 6895.2833 74.1165 -67785.1923 -606.0778 0.0000 0.0000 21908.0958 -27349.5193 309.5944 -49257.6151 -27177.8603 310.8230 -337.8949 -328.4018 311987.0697 0.3564 1.3883 LDB: ============= START OF LOAD BALANCING ============== 27161.9 LDB: ============== END OF LOAD BALANCING =============== 27161.9 LDB: =============== DONE WITH MIGRATION ================ 27161.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27162.2 LDB: Largest compute 952 load 0.041439 is 14.0% of average load 0.296267 LDB: Average compute 0.010174 is 3.4% of average load 0.296267 LDB: TIME 27162.2 LOAD: AVG 0.296267 MAX 0.31688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27162.2 LOAD: AVG 0.296267 MAX 0.31688 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27162.2 LOAD: AVG 0.296267 MAX 0.312412 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27162.2 LDB: =============== DONE WITH MIGRATION ================ 27162.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44130000 WRITING COORDINATES TO RESTART FILE AT STEP 44130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44130000 -531.847 166.898 -212.857 166.898 -244.176 -233.586 -212.857 -233.586 -59.9829 GPRESSURE: 44130000 -481.953 167.739 -27.7349 125.827 -182.444 -255.196 -308.398 -225.545 16.0646 PRESSAVG: 44130000 14.1691 -19.7136 2.32215 -19.7136 -49.3004 -18.5164 2.32215 -18.5164 14.8124 GPRESSAVG: 44130000 15.5653 -18.6967 3.76197 -18.8688 -48.9123 -18.0941 1.80661 -20.907 12.0461 TIMING: 44130000 CPU: 27160.5, 0.00844107/step Wall: 27160.5, 0.00844107/step, 13.7636 hours remaining, 3845.269531 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: 44130000 1899.5957 10308.3232 6836.7419 83.7822 -67783.4561 -488.0141 0.0000 0.0000 21895.6175 -27247.4096 309.4180 -49143.0271 -27078.2141 310.1388 -278.6685 -216.1107 312185.0383 -6.7730 -7.1003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44130000 PRESSURE: 44130500 -46.4556 -19.2623 158.428 -19.2623 69.1355 -315.803 158.428 -315.803 482.322 GPRESSURE: 44130500 -49.4643 86.4332 48.2128 87.186 101.434 -273.643 -0.356153 -464.322 458.996 PRESSAVG: 44130500 16.3 3.69584 16.1962 3.69584 -9.9541 -64.9892 16.1962 -64.9892 10.3832 GPRESSAVG: 44130500 17.1231 5.49605 16.5161 2.30765 -8.29745 -64.1814 15.9811 -64.0956 11.9956 TIMING: 44130500 CPU: 27164.7, 0.00843856/step Wall: 27164.7, 0.00843856/step, 13.7584 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44130500 1863.3050 10343.7471 6855.5227 80.5117 -67739.6570 -609.8105 0.0000 0.0000 22049.5691 -27156.8118 311.5936 -49206.3810 -26991.4475 310.2312 168.3340 170.3218 311138.4432 5.5763 6.9404 PRESSURE: 44131000 324.869 -230.976 -88.443 -230.976 414.809 75.7145 -88.443 75.7145 -384.684 GPRESSURE: 44131000 394.875 -195.177 1.8863 -60.1198 325.927 -52.9955 33.3098 17.5822 -271.884 PRESSAVG: 44131000 39.1642 -11.3267 -45.508 -11.3267 12.2717 -121.763 -45.508 -121.763 8.36222 GPRESSAVG: 44131000 39.1034 -13.4914 -48.9202 -11.7337 12.9369 -121.144 -43.5236 -120.965 9.04492 TIMING: 44131000 CPU: 27168.9, 0.00839639/step Wall: 27168.9, 0.00839639/step, 13.6884 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44131000 1839.7275 10363.3009 6919.5923 86.2343 -67602.5148 -757.5328 0.0000 0.0000 21890.1990 -27260.9937 309.3415 -49151.1927 -27091.1443 310.3907 118.3314 149.6393 311934.8121 19.9327 20.3618 PRESSURE: 44131500 -245.698 -82.7827 18.0109 -82.7827 124.155 -122.901 18.0109 -122.901 -250.89 GPRESSURE: 44131500 -60.2635 -131.661 77.6636 -250.009 5.20757 -78.7773 140.713 -59.7159 -278.532 PRESSAVG: 44131500 34.4099 -89.631 -21.8336 -89.631 -31.4025 -43.585 -21.8336 -43.585 -10.6775 GPRESSAVG: 44131500 34.9282 -88.4091 -19.0058 -89.4012 -31.0579 -44.8221 -23.3534 -42.9197 -11.3959 TIMING: 44131500 CPU: 27173.1, 0.0083829/step Wall: 27173.1, 0.0083829/step, 13.6653 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44131500 1868.8783 10363.0288 6796.4015 84.8610 -67827.1336 -488.2271 0.0000 0.0000 21943.6670 -27258.5240 310.0970 -49202.1910 -27087.0736 309.9491 -124.1442 -111.1960 311636.9942 -2.5567 -2.5085 LDB: ============= START OF LOAD BALANCING ============== 27175.4 LDB: ============== END OF LOAD BALANCING =============== 27175.4 LDB: =============== DONE WITH MIGRATION ================ 27175.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27175.7 LDB: Largest compute 952 load 0.045117 is 15.2% of average load 0.296596 LDB: Average compute 0.010182 is 3.4% of average load 0.296596 LDB: TIME 27175.7 LOAD: AVG 0.296596 MAX 0.320842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27175.7 LOAD: AVG 0.296596 MAX 0.320842 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27175.7 LOAD: AVG 0.296596 MAX 0.312579 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27175.7 LDB: =============== DONE WITH MIGRATION ================ 27175.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44132000 176.79 -28.0788 66.5559 -28.0788 -84.2502 120.826 66.5559 120.826 69.5404 GPRESSURE: 44132000 241.42 140.005 -42.2174 -29.814 -113.232 177.899 134.02 54.9161 144.295 PRESSAVG: 44132000 -47.9795 -23.9407 -115.152 -23.9407 30.9405 -70.1002 -115.152 -70.1002 25.4864 GPRESSAVG: 44132000 -50.0151 -22.5923 -114.587 -25.8717 31.4907 -70.509 -115.272 -69.4956 26.5847 TIMING: 44132000 CPU: 27177.3, 0.00841419/step Wall: 27177.3, 0.00841419/step, 13.7151 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44132000 1871.8885 10298.5382 6845.6939 75.0992 -67647.4369 -666.4863 0.0000 0.0000 21779.5818 -27443.1216 307.7783 -49222.7034 -27272.4146 309.1858 54.0268 90.8279 312426.7563 2.8158 2.6868 PRESSURE: 44132500 -451.004 82.3144 46.9053 82.3144 -594.631 -149.571 46.9053 -149.571 -659.383 GPRESSURE: 44132500 -163.554 45.1261 138.036 25.2107 -727.5 -96.1218 -212.393 -139.503 -804.291 PRESSAVG: 44132500 5.54683 -29.016 -14.9416 -29.016 -44.8795 13.7869 -14.9416 13.7869 -10.9888 GPRESSAVG: 44132500 6.61765 -30.574 -12.8303 -29.7274 -44.8486 14.7771 -13.9855 14.2673 -10.3959 TIMING: 44132500 CPU: 27181.5, 0.00832482/step Wall: 27181.5, 0.00832482/step, 13.5683 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44132500 1862.4104 10230.0057 6841.6310 77.5857 -67893.6806 -524.8501 0.0000 0.0000 22015.0925 -27391.8053 311.1064 -49406.8978 -27215.6443 309.7891 -568.3393 -565.1148 310552.7910 -16.7738 -16.2090 PRESSURE: 44133000 -552.207 -58.244 64.5643 -58.244 20.2579 -84.0958 64.5643 -84.0958 -6.1388 GPRESSURE: 44133000 -344.6 39.6759 -26.1203 -60.5419 -119.252 15.0979 63.8734 -52.1822 8.71496 PRESSAVG: 44133000 5.82944 -9.15199 -32.8555 -9.15199 -4.74475 -16.5063 -32.8555 -16.5063 4.15719 GPRESSAVG: 44133000 4.33338 -6.03267 -34.969 -6.75746 -5.01559 -16.8909 -31.7422 -16.2832 5.42803 TIMING: 44133000 CPU: 27185.7, 0.00839815/step Wall: 27185.7, 0.00839815/step, 13.6867 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44133000 1872.9724 10282.3996 6852.9342 82.2871 -67940.1243 -538.7733 0.0000 0.0000 22097.9819 -27290.3226 312.2777 -49388.3045 -27113.7439 310.5587 -179.3626 -151.7126 311079.1710 1.7473 1.5819 LDB: ============= START OF LOAD BALANCING ============== 27188.8 LDB: ============== END OF LOAD BALANCING =============== 27188.8 LDB: =============== DONE WITH MIGRATION ================ 27188.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27189.1 LDB: Largest compute 952 load 0.040883 is 13.7% of average load 0.297430 LDB: Average compute 0.010223 is 3.4% of average load 0.297430 LDB: TIME 27189.1 LOAD: AVG 0.29743 MAX 0.321887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27189.1 LOAD: AVG 0.29743 MAX 0.321887 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27189.1 LOAD: AVG 0.29743 MAX 0.313191 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27189.1 LDB: =============== DONE WITH MIGRATION ================ 27189.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44133500 -406.269 -27.4487 -158.13 -27.4487 39.6133 29.2501 -158.13 29.2501 89.0717 GPRESSURE: 44133500 -261.754 40.704 -204.684 -64.3239 13.9779 91.5485 -78.1507 71.7395 91.601 PRESSAVG: 44133500 50.7217 15.1745 8.14296 15.1745 -19.5469 0.84296 8.14296 0.84296 -16.5327 GPRESSAVG: 44133500 49.9571 14.3741 7.46917 14.7915 -18.6171 -0.187759 6.55122 1.61399 -17.3345 TIMING: 44133500 CPU: 27189.9, 0.00840524/step Wall: 27189.9, 0.00840524/step, 13.697 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44133500 1944.9642 10323.9846 6807.5829 79.3428 -67822.8939 -670.8072 0.0000 0.0000 22049.9106 -27287.9159 311.5984 -49337.8266 -27128.3275 309.9360 -92.5280 -52.0582 310087.6801 4.8807 4.6685 PRESSURE: 44134000 430.426 -33.7438 144.955 -33.7438 38.2908 -58.7658 144.955 -58.7658 651.079 GPRESSURE: 44134000 240.189 62.6235 -130.436 27.855 70.4477 -149.454 339.047 -118.439 724.432 PRESSAVG: 44134000 83.6424 27.2362 12.1236 27.2362 -63.2513 63.2736 12.1236 63.2736 16.1811 GPRESSAVG: 44134000 83.9519 26.7914 11.0832 28.1843 -64.9816 61.9328 13.3608 62.6892 17.2967 TIMING: 44134000 CPU: 27194.1, 0.00835861/step Wall: 27194.1, 0.00835861/step, 13.6199 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44134000 1852.1275 10375.8031 6848.0139 80.1422 -67836.6108 -596.8164 0.0000 0.0000 22017.1430 -27260.1975 311.1354 -49277.3405 -27092.3221 310.4830 373.2655 345.0229 311418.2190 12.1907 12.0890 PRESSURE: 44134500 446.481 -89.9497 -35.0228 -89.9497 -743.688 446.566 -35.0228 446.566 -686.716 GPRESSURE: 44134500 296.676 -228.48 -16.5572 -160.057 -654.366 245.528 -104.934 482.376 -570.845 PRESSAVG: 44134500 79.4934 -63.4332 -40.7689 -63.4332 -26.2898 -30.4089 -40.7689 -30.4089 8.14884 GPRESSAVG: 44134500 78.0678 -63.5389 -38.9099 -64.2497 -26.4185 -29.655 -40.0135 -29.7671 7.62023 TIMING: 44134500 CPU: 27198.2, 0.00831901/step Wall: 27198.2, 0.00831901/step, 13.5542 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44134500 1906.2540 10347.2796 6847.7517 85.1875 -67662.4967 -766.8564 0.0000 0.0000 21951.3763 -27291.5040 310.2060 -49242.8803 -27120.9799 309.1505 -327.9744 -309.5118 311659.1711 20.4508 19.7565 LDB: ============= START OF LOAD BALANCING ============== 27202.1 LDB: ============== END OF LOAD BALANCING =============== 27202.1 LDB: =============== DONE WITH MIGRATION ================ 27202.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27202.5 LDB: Largest compute 952 load 0.042931 is 14.5% of average load 0.296789 LDB: Average compute 0.010205 is 3.4% of average load 0.296789 LDB: TIME 27202.5 LOAD: AVG 0.296789 MAX 0.319708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27202.5 LOAD: AVG 0.296789 MAX 0.319708 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27202.5 LOAD: AVG 0.296789 MAX 0.312984 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27202.5 LDB: =============== DONE WITH MIGRATION ================ 27202.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44135000 WRITING COORDINATES TO RESTART FILE AT STEP 44135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44135000 -406.054 -86.8784 254.627 -86.8784 -1058.91 -313.657 254.627 -313.657 -602.38 GPRESSURE: 44135000 -305.889 -67.7976 134.359 -61.1437 -994.429 -187.315 119.965 -145.05 -679.414 PRESSAVG: 44135000 19.7409 -28.2786 -14.3672 -28.2786 -0.355518 -49.7322 -14.3672 -49.7322 -2.99516 GPRESSAVG: 44135000 22.9388 -28.9236 -12.8522 -27.098 1.08892 -48.5627 -12.6738 -49.2946 -4.90121 TIMING: 44135000 CPU: 27202.4, 0.00841707/step Wall: 27202.4, 0.00841707/step, 13.7128 hours remaining, 3845.269531 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: 44135000 1894.9607 10191.5621 6795.5526 96.2535 -67458.6142 -815.0577 0.0000 0.0000 21997.1274 -27298.2157 310.8525 -49295.3431 -27117.5983 310.0720 -689.1135 -659.9109 311698.0549 5.4634 6.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44135000 PRESSURE: 44135500 370.517 -79.0192 -163.054 -79.0192 346.021 106.219 -163.054 106.219 284.577 GPRESSURE: 44135500 365.308 -131.284 0.890636 -123.346 249.901 121.191 -66.8531 370.835 373.693 PRESSAVG: 44135500 37.1965 -34.6318 -9.36084 -34.6318 -6.73005 1.61185 -9.36084 1.61185 -6.5241 GPRESSAVG: 44135500 39.1292 -33.2957 -9.31589 -32.5586 -7.67178 0.917345 -11.8936 1.692 -6.19069 TIMING: 44135500 CPU: 27206.6, 0.0083839/step Wall: 27206.6, 0.0083839/step, 13.6576 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44135500 1839.1414 10418.0014 6858.6158 83.2165 -67969.0654 -546.1742 0.0000 0.0000 21758.9621 -27557.3025 307.4869 -49316.2645 -27383.4580 308.7339 333.7051 329.6342 311417.4878 7.9808 8.4223 PRESSURE: 44136000 -408.637 58.5067 -88.2427 58.5067 -1001.63 -282.533 -88.2427 -282.533 -755.494 GPRESSURE: 44136000 -544.756 95.8777 146.779 61.6211 -1062.29 -329.585 -86.5668 -123.264 -578.946 PRESSAVG: 44136000 15.338 -33.7515 -9.0733 -33.7515 -25.809 3.26979 -9.0733 3.26979 1.78266 GPRESSAVG: 44136000 13.7841 -33.577 -8.49039 -36.3586 -26.5484 2.15408 -7.05037 1.68454 2.17431 TIMING: 44136000 CPU: 27210.8, 0.00838008/step Wall: 27210.8, 0.00838008/step, 13.6502 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44136000 1893.3138 10410.8271 6858.8803 75.0663 -67440.3909 -1024.7777 0.0000 0.0000 21847.9674 -27379.1138 308.7447 -49227.0812 -27214.0042 309.5427 -721.9213 -728.6646 311317.9206 -2.8961 -3.5300 LDB: ============= START OF LOAD BALANCING ============== 27215.6 LDB: ============== END OF LOAD BALANCING =============== 27215.6 LDB: =============== DONE WITH MIGRATION ================ 27215.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27215.9 LDB: Largest compute 754 load 0.042444 is 14.3% of average load 0.296687 LDB: Average compute 0.010208 is 3.4% of average load 0.296687 LDB: TIME 27215.9 LOAD: AVG 0.296687 MAX 0.317917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27215.9 LOAD: AVG 0.296687 MAX 0.317917 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27215.9 LOAD: AVG 0.296687 MAX 0.312446 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27215.9 LDB: =============== DONE WITH MIGRATION ================ 27215.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44136500 -226.491 63.1313 -121.896 63.1313 -369.518 496.894 -121.896 496.894 -354.132 GPRESSURE: 44136500 -280.879 267.4 -153.186 172.208 -286.358 487.039 -61.4925 547.052 -427.382 PRESSAVG: 44136500 5.24039 60.1047 -29.5747 60.1047 -54.8979 -24.3609 -29.5747 -24.3609 -18.7996 GPRESSAVG: 44136500 4.08663 61.7145 -31.2618 62.039 -53.9444 -22.4716 -29.3489 -22.6472 -19.011 TIMING: 44136500 CPU: 27215, 0.00842008/step Wall: 27215, 0.00842008/step, 13.7142 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44136500 1902.1620 10387.8546 6861.2486 84.1635 -67448.5729 -731.0120 0.0000 0.0000 21783.0041 -27161.1521 307.8266 -48944.1562 -26976.3619 309.6794 -316.7137 -331.5396 311805.7103 -22.8190 -22.9562 PRESSURE: 44137000 334.312 90.5437 244.293 90.5437 -200.658 -165.824 244.293 -165.824 -182.906 GPRESSURE: 44137000 379.583 220.178 140.595 209.116 -153.969 -89.6892 231.98 -362.876 -206.513 PRESSAVG: 44137000 30.6608 -6.92946 -14.0457 -6.92946 -21.6713 -18.0996 -14.0457 -18.0996 10.5126 GPRESSAVG: 44137000 30.8199 -6.99583 -13.0809 -7.21416 -22.4182 -18.487 -14.6361 -18.8144 9.7465 TIMING: 44137000 CPU: 27219.2, 0.00838862/step Wall: 27219.2, 0.00838862/step, 13.6618 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44137000 1846.8110 10315.3429 6822.8862 86.3851 -67589.1558 -798.0415 0.0000 0.0000 21742.2369 -27573.5353 307.2505 -49315.7722 -27411.8630 309.3756 -16.4174 6.3670 310940.6315 6.5007 6.0494 PRESSURE: 44137500 419.061 397.525 -83.7277 397.525 250.444 -72.3425 -83.7277 -72.3425 -34.3331 GPRESSURE: 44137500 343.577 286.639 -27.2731 494.003 402.732 177.181 -14.1224 -70.507 -18.7661 PRESSAVG: 44137500 0.27148 45.3492 -83.9473 45.3492 11.7441 -41.676 -83.9473 -41.676 -0.176311 GPRESSAVG: 44137500 1.90808 44.9794 -84.5441 47.8968 11.1056 -43.1434 -84.6513 -40.3275 -2.299 TIMING: 44137500 CPU: 27223.5, 0.0084705/step Wall: 27223.5, 0.0084705/step, 13.794 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44137500 1872.7503 10197.7808 6822.6141 86.2620 -67668.8866 -503.4728 0.0000 0.0000 21862.5088 -27330.4434 308.9502 -49192.9522 -27153.9603 308.7772 211.7241 242.5143 311447.8084 3.9464 3.5716 LDB: ============= START OF LOAD BALANCING ============== 27229.1 LDB: ============== END OF LOAD BALANCING =============== 27229.1 LDB: =============== DONE WITH MIGRATION ================ 27229.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27229.4 LDB: Largest compute 952 load 0.038764 is 13.1% of average load 0.295843 LDB: Average compute 0.010174 is 3.4% of average load 0.295843 LDB: TIME 27229.4 LOAD: AVG 0.295843 MAX 0.317487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27229.4 LOAD: AVG 0.295843 MAX 0.317487 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27229.4 LOAD: AVG 0.295843 MAX 0.311821 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27229.4 LDB: =============== DONE WITH MIGRATION ================ 27229.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44138000 152.073 -3.21412 251.11 -3.21412 232.998 124.551 251.11 124.551 -96.5985 GPRESSURE: 44138000 132.674 160.86 403.126 -157.652 443.582 192.468 130.824 262.191 -202.311 PRESSAVG: 44138000 -34.0233 1.90159 0.76674 1.90159 7.89415 2.98409 0.76674 2.98409 6.91027 GPRESSAVG: 44138000 -34.7758 4.94358 -2.24788 1.30359 9.42509 4.9426 2.88457 4.64758 5.71535 TIMING: 44138000 CPU: 27227.7, 0.00840782/step Wall: 27227.7, 0.00840781/step, 13.6907 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44138000 1937.7342 10373.4458 6817.9820 86.2625 -67904.8002 -476.2958 0.0000 0.0000 21969.9529 -27195.7186 310.4685 -49165.6715 -27022.7789 309.7428 96.1575 124.6484 312386.7912 -6.4063 -6.5451 PRESSURE: 44138500 400.245 -18.0805 17.3406 -18.0805 52.7625 145.646 17.3406 145.646 255.793 GPRESSURE: 44138500 471.142 -52.8906 -51.5788 -62.0745 84.5447 191.605 -113.748 89.2151 187.453 PRESSAVG: 44138500 17.3106 32.961 -28.7854 32.961 -20.1794 38.9631 -28.7854 38.9631 17.8156 GPRESSAVG: 44138500 18.2483 32.1573 -27.8814 34.7941 -21.1145 36.7811 -30.0882 39.3329 17.3137 TIMING: 44138500 CPU: 27231.9, 0.00841304/step Wall: 27231.9, 0.00841304/step, 13.6981 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44138500 1882.9343 10306.3281 6864.1412 82.2369 -67612.8251 -629.7575 0.0000 0.0000 21905.2415 -27201.7007 309.5540 -49106.9422 -27022.9846 310.2651 236.2668 247.7132 310997.1123 4.9823 4.8158 PRESSURE: 44139000 386.612 85.6385 -99.5374 85.6385 165.817 75.4867 -99.5374 75.4867 94.5508 GPRESSURE: 44139000 278.615 202.621 -177.76 3.47079 265.435 9.3241 -105.685 42.0271 63.6414 PRESSAVG: 44139000 36.8092 -46.7465 -41.6599 -46.7465 -31.4137 45.5519 -41.6599 45.5519 12.2645 GPRESSAVG: 44139000 35.4079 -45.6422 -42.1295 -49.9622 -30.1205 44.1671 -40.647 46.2502 11.8578 TIMING: 44139000 CPU: 27236.1, 0.00841754/step Wall: 27236.1, 0.00841754/step, 13.7042 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44139000 1905.9354 10369.3802 6831.7328 74.5135 -67780.9170 -506.0471 0.0000 0.0000 22075.5681 -27029.8342 311.9610 -49105.4023 -26853.3893 310.5962 215.6597 202.5638 311718.8145 5.8867 5.7151 PRESSURE: 44139500 -86.0734 -175.299 79.6092 -175.299 -402.883 -66.1597 79.6092 -66.1597 -643.416 GPRESSURE: 44139500 -94.0693 -324.375 123.099 -260.509 -430.373 88.7953 -86.3427 -99.9282 -543.937 PRESSAVG: 44139500 17.7478 -24.864 -89.7139 -24.864 25.0627 -33.528 -89.7139 -33.528 20.9189 GPRESSAVG: 44139500 18.2273 -26.5664 -89.3429 -26.0599 23.7976 -33.2675 -90.7384 -34.7025 19.9888 TIMING: 44139500 CPU: 27240.3, 0.0084194/step Wall: 27240.3, 0.0084194/step, 13.7061 hours remaining, 3845.269531 MB of memory in use. ENERGY: 44139500 1921.9857 10589.0533 6815.5926 83.2244 -67418.9168 -661.6214 0.0000 0.0000 21970.8398 -26699.8426 310.4810 -48670.6823 -26524.4141 312.0418 -377.4573 -356.1263 312603.0388 21.2431 20.6712 LDB: ============= START OF LOAD BALANCING ============== 27242.5 LDB: ============== END OF LOAD BALANCING =============== 27242.5 LDB: =============== DONE WITH MIGRATION ================ 27242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27242.9 LDB: Largest compute 952 load 0.039804 is 13.4% of average load 0.296319 LDB: Average compute 0.010203 is 3.4% of average load 0.296319 LDB: TIME 27242.9 LOAD: AVG 0.296319 MAX 0.32081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.27 MB LDB: TIME 27242.9 LOAD: AVG 0.296319 MAX 0.32081 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: TIME 27242.9 LOAD: AVG 0.296319 MAX 0.312318 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.27 MB LDB: ============== END OF LOAD BALANCING =============== 27242.9 LDB: =============== DONE WITH MIGRATION ================ 27242.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44140000 WRITING COORDINATES TO RESTART FILE AT STEP 44140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44140000 279.539 130.23 -154.956 130.23 -104.463 -106.979 -154.956 -106.979 -421.228 GPRESSURE: 44140000 182.838 74.4199 -252.268 68.59 -170.422 -47.8289 -231.065 -190.571 -280.664 PRESSAVG: 44140000 79.414 -4.96848 20.2661 -4.96848 -32.3802 -58.6288 20.2661 -58.6288 -38.5254 GPRESSAVG: 44140000 79.3965 -4.94669 22.4986 -5.72495 -31.6836 -56.1345 20.3108 -58.8218 -37.3969 TIMING: 44140000 CPU: 27244.5, 0.00841942/step Wall: 27244.5, 0.00841942/step, 13.7049 hours remaining, 3845.406250 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: 44140000 1890.7985 10468.2418 6835.4110 80.9437 -67706.5002 -648.9438 0.0000 0.0000 22192.1096 -26887.9394 313.6079 -49080.0490 -26723.6344 312.6245 -82.0504 -89.4161 311536.5077 2.8361 3.4387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44140000 PRESSURE: 44140500 16.6414 -553.569 167.893 -553.569 -286.382 -47.7042 167.893 -47.7042 421.479 GPRESSURE: 44140500 79.2149 -543.96 221.074 -336.534 -315.9 -139.622 158.911 -33.6006 448.894 PRESSAVG: 44140500 53.5382 58.6694 -11.5714 58.6694 -3.68157 7.81697 -11.5714 7.81697 29.3255 GPRESSAVG: 44140500 53.7976 58.0336 -13.361 59.6211 -2.00381 5.52109 -10.8374 9.17052 29.5318 TIMING: 44140500 CPU: 27248.8, 0.00848879/step Wall: 27248.8, 0.00848879/step, 13.8167 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44140500 1879.0539 10436.9648 6878.6604 74.4358 -67466.1305 -659.9960 0.0000 0.0000 22027.3032 -26829.7084 311.2789 -48857.0116 -26664.0685 311.5692 50.5794 70.7363 310646.9927 26.3941 27.1085 PRESSURE: 44141000 -283.58 141.201 -352.965 141.201 -156.85 74.4407 -352.965 74.4407 426.547 GPRESSURE: 44141000 -245.743 241.651 -344.294 103.284 -183.546 140.343 -320.947 27.307 507.496 PRESSAVG: 44141000 45.9359 17.636 9.39802 17.636 -18.4153 -72.0813 9.39802 -72.0813 -7.72991 GPRESSAVG: 44141000 45.4822 18.2805 9.3061 18.4706 -18.989 -72.3535 11.551 -71.8413 -8.27648 TIMING: 44141000 CPU: 27253, 0.00844038/step Wall: 27253, 0.00844038/step, 13.7367 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44141000 1828.1801 10413.6510 6831.5763 77.9730 -67856.6161 -387.7697 0.0000 0.0000 21885.5063 -27207.4992 309.2751 -49093.0055 -27040.3548 311.9329 -4.6278 26.0689 311656.7480 6.5969 6.0722 LDB: ============= START OF LOAD BALANCING ============== 27256 LDB: ============== END OF LOAD BALANCING =============== 27256 LDB: =============== DONE WITH MIGRATION ================ 27256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27256.4 LDB: Largest compute 2950 load 0.040534 is 13.7% of average load 0.296591 LDB: Average compute 0.010199 is 3.4% of average load 0.296591 LDB: TIME 27256.4 LOAD: AVG 0.296591 MAX 0.319993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27256.4 LOAD: AVG 0.296591 MAX 0.319993 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27256.4 LOAD: AVG 0.296591 MAX 0.312674 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27256.4 LDB: =============== DONE WITH MIGRATION ================ 27256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44141500 -249.115 -195.241 -4.83994 -195.241 212.682 181.934 -4.83994 181.934 -177.069 GPRESSURE: 44141500 -113.552 -317.014 68.6317 -277.265 37.1757 260.007 -154.97 72.6781 -86.2208 PRESSAVG: 44141500 61.4179 27.674 3.65126 27.674 -82.526 -5.77386 3.65126 -5.77386 -19.2505 GPRESSAVG: 44141500 60.3745 26.9606 4.86665 25.902 -82.5135 -6.28578 3.2096 -3.78712 -18.7238 TIMING: 44141500 CPU: 27257.2, 0.00847288/step Wall: 27257.2, 0.00847287/step, 13.7884 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44141500 1847.0041 10431.9059 6850.6145 95.9397 -67436.4739 -618.2572 0.0000 0.0000 21993.4626 -26835.8042 310.8007 -48829.2668 -26664.0729 310.9327 -71.1675 -54.1990 312288.9421 -13.4529 -13.6209 PRESSURE: 44142000 906.322 -15.6874 -298.711 -15.6874 232.269 162.932 -298.711 162.932 56.2589 GPRESSURE: 44142000 772.194 -148.204 -257.394 38.4438 228.972 7.90022 -175.526 334.494 252.128 PRESSAVG: 44142000 74.7832 19.6313 -27.2007 19.6313 -55.7073 -14.1961 -27.2007 -14.1961 0.412165 GPRESSAVG: 44142000 74.5398 19.5923 -26.393 19.4938 -57.1388 -15.8387 -25.7612 -14.4955 2.93213 TIMING: 44142000 CPU: 27261.4, 0.0084785/step Wall: 27261.4, 0.0084785/step, 13.7964 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44142000 1858.4431 10327.5012 6824.1331 85.7613 -67753.4357 -378.3449 0.0000 0.0000 22024.0192 -27011.9227 311.2325 -49035.9419 -26839.0318 312.0618 398.2832 417.7644 311723.4876 6.4960 6.7777 PRESSURE: 44142500 169.004 353.934 -164.812 353.934 660.289 -109.82 -164.812 -109.82 33.1294 GPRESSURE: 44142500 291.947 349.304 -1.6941 542.837 702.218 -110.726 -65.1884 19.9536 26.3468 PRESSAVG: 44142500 27.8669 8.54373 -37.5805 8.54373 -29.6018 36.0562 -37.5805 36.0562 -30.7829 GPRESSAVG: 44142500 29.5115 8.58312 -37.8661 9.11996 -26.8766 35.3996 -37.4832 37.8012 -31.5239 TIMING: 44142500 CPU: 27265.7, 0.00840512/step Wall: 27265.7, 0.00840512/step, 13.6758 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44142500 1841.7931 10229.6755 6837.8502 76.3617 -67794.1348 -471.4873 0.0000 0.0000 22042.5610 -27237.3807 311.4946 -49279.9416 -27049.5386 310.7359 287.4742 340.1704 311112.9511 -10.8393 -9.6297 LDB: ============= START OF LOAD BALANCING ============== 27269.6 LDB: ============== END OF LOAD BALANCING =============== 27269.6 LDB: =============== DONE WITH MIGRATION ================ 27269.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27269.9 LDB: Largest compute 952 load 0.039514 is 13.4% of average load 0.295728 LDB: Average compute 0.010177 is 3.4% of average load 0.295728 LDB: TIME 27269.9 LOAD: AVG 0.295728 MAX 0.325477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27269.9 LOAD: AVG 0.295728 MAX 0.325477 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27269.9 LOAD: AVG 0.295728 MAX 0.311882 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27269.9 LDB: =============== DONE WITH MIGRATION ================ 27269.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44143000 935.645 94.0641 149.581 94.0641 512.791 -128.96 149.581 -128.96 356.277 GPRESSURE: 44143000 956.729 -25.1529 231.443 81.4166 445.597 -223.593 52.6248 -50.7732 418.965 PRESSAVG: 44143000 9.54419 22.5204 -9.27166 22.5204 -105.25 -11.3591 -9.27166 -11.3591 6.08737 GPRESSAVG: 44143000 9.28438 22.1837 -10.094 22.954 -106.054 -11.762 -10.0078 -8.41812 5.552 TIMING: 44143000 CPU: 27269.9, 0.00843723/step Wall: 27269.9, 0.00843723/step, 13.7269 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44143000 1806.2853 10246.2821 6825.6344 86.1660 -67886.3341 -293.3512 0.0000 0.0000 21829.7543 -27385.5633 308.4873 -49215.3176 -27217.1431 308.8574 601.5712 607.0971 311354.6206 -29.8730 -30.4059 PRESSURE: 44143500 -482.421 228.859 610.023 228.859 -327.083 -79.7781 610.023 -79.7781 293.97 GPRESSURE: 44143500 -307.288 224.813 498.75 114.905 -331.105 -11.0181 662.159 -161.445 237.345 PRESSAVG: 44143500 46.4295 75.7884 -28.5799 75.7884 -34.9364 -58.9625 -28.5799 -58.9625 -14.9052 GPRESSAVG: 44143500 45.0045 77.6032 -26.7573 75.5843 -33.9031 -60.2358 -28.2157 -58.7606 -16.4113 TIMING: 44143500 CPU: 27274, 0.00834522/step Wall: 27274, 0.00834522/step, 13.5761 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44143500 1887.5224 10268.2565 6840.4751 93.3503 -67827.9481 -740.1060 0.0000 0.0000 21888.2092 -27590.2406 309.3133 -49478.4498 -27422.2874 309.4648 -171.8450 -133.6825 311970.0735 -1.1374 -1.7700 PRESSURE: 44144000 -36.957 -103.263 68.5047 -103.263 -857.739 -200.068 68.5047 -200.068 96.6476 GPRESSURE: 44144000 -64.5857 25.6534 34.3802 -28.6818 -640.7 -44.9256 99.8829 -361.947 -42.1097 PRESSAVG: 44144000 64.4616 43.987 -14.5064 43.987 -22.2953 -13.5355 -14.5064 -13.5355 -12.5523 GPRESSAVG: 44144000 64.6221 43.3117 -15.6909 45.4997 -24.0712 -9.47552 -14.779 -15.1762 -12.1638 TIMING: 44144000 CPU: 27278.2, 0.00833812/step Wall: 27278.2, 0.00833812/step, 13.5633 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44144000 1921.7468 10259.1859 6825.8204 80.9437 -68120.6274 -396.4067 0.0000 0.0000 22062.0026 -27367.3346 311.7693 -49429.3372 -27190.3745 309.3468 -266.0160 -249.1317 311059.1424 9.8713 9.4624 LDB: ============= START OF LOAD BALANCING ============== 27283 LDB: ============== END OF LOAD BALANCING =============== 27283 LDB: =============== DONE WITH MIGRATION ================ 27283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27283.3 LDB: Largest compute 137 load 0.038671 is 13.0% of average load 0.296562 LDB: Average compute 0.010188 is 3.4% of average load 0.296562 LDB: TIME 27283.3 LOAD: AVG 0.296562 MAX 0.321337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27283.3 LOAD: AVG 0.296562 MAX 0.321337 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27283.3 LOAD: AVG 0.296562 MAX 0.312606 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27283.3 LDB: =============== DONE WITH MIGRATION ================ 27283.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44144500 297.322 95.8301 -44.3333 95.8301 174.637 4.73254 -44.3333 4.73254 160.598 GPRESSURE: 44144500 407.354 -168.905 53.3186 142.719 309.425 -67.1163 -6.26488 -100.91 28.8218 PRESSAVG: 44144500 38.8799 57.299 -4.07664 57.299 -57.9121 -29.6628 -4.07664 -29.6628 -16.5379 GPRESSAVG: 44144500 38.5345 59.8757 -4.03576 55.2352 -59.4382 -30.3539 -5.01234 -29.4914 -14.6833 TIMING: 44144500 CPU: 27282.4, 0.00837722/step Wall: 27282.4, 0.00837722/step, 13.6258 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44144500 1868.7667 10400.2733 6858.7753 94.9227 -67811.5360 -625.8790 0.0000 0.0000 22053.6622 -27161.0148 311.6514 -49214.6771 -26992.8334 309.9513 210.8523 248.5336 311537.6002 -11.8567 -11.8624 WRITING COORDINATES TO DCD FILE AT STEP 44145000 WRITING COORDINATES TO RESTART FILE AT STEP 44145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44145000 101.108 21.2023 275.615 21.2023 -93.8744 -181.517 275.615 -181.517 49.4115 GPRESSURE: 44145000 -14.7381 -171.964 228.25 13.5051 26.4927 -240.952 336.837 -272.564 109.446 PRESSAVG: 44145000 31.1335 20.7084 8.43802 20.7084 -12.6342 -75.7358 8.43802 -75.7358 23.2072 GPRESSAVG: 44145000 30.6673 18.0595 4.55382 21.9002 -12.5573 -73.5396 6.09262 -74.8111 23.398 TIMING: 44145000 CPU: 27286.6, 0.00831554/step Wall: 27286.6, 0.00831554/step, 13.5243 hours remaining, 3845.406250 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: 44145000 1881.8569 10413.8201 6855.8243 94.9242 -67765.0056 -636.5908 0.0000 0.0000 22013.5209 -27141.6501 311.0842 -49155.1710 -26962.8392 311.5265 18.8818 40.4003 312002.9108 13.9022 13.8360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44145000 PRESSURE: 44145500 -173.185 105.72 -178.762 105.72 482.231 -674.207 -178.762 -674.207 -127.49 GPRESSURE: 44145500 -7.16109 135.343 -307.926 338.64 267.351 -548.115 -170.354 -696.729 -76.6068 PRESSAVG: 44145500 34.0532 -16.0962 -20.7608 -16.0962 -11.7279 -4.75543 -20.7608 -4.75543 -31.8023 GPRESSAVG: 44145500 33.3476 -15.2147 -19.4555 -16.1089 -11.1857 -5.04035 -21.3061 -4.4919 -31.065 TIMING: 44145500 CPU: 27290.7, 0.00834784/step Wall: 27290.7, 0.00834784/step, 13.5757 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44145500 1910.5493 10516.2844 6821.2047 90.4697 -67881.0447 -530.1084 0.0000 0.0000 22114.7199 -26957.9251 312.5143 -49072.6449 -26783.3890 311.0967 60.5186 61.1945 311785.4910 -3.1590 -2.9677 LDB: ============= START OF LOAD BALANCING ============== 27296.3 LDB: ============== END OF LOAD BALANCING =============== 27296.3 LDB: =============== DONE WITH MIGRATION ================ 27296.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27296.6 LDB: Largest compute 952 load 0.040895 is 13.8% of average load 0.297211 LDB: Average compute 0.010207 is 3.4% of average load 0.297211 LDB: TIME 27296.6 LOAD: AVG 0.297211 MAX 0.322474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27296.6 LOAD: AVG 0.297211 MAX 0.322474 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27296.6 LOAD: AVG 0.297211 MAX 0.313422 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27296.6 LDB: =============== DONE WITH MIGRATION ================ 27296.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44146000 1043.54 153.075 -223.692 153.075 150.754 123.559 -223.692 123.559 -4.42367 GPRESSURE: 44146000 864.122 70.9059 -236.294 206.677 188.473 168.293 74.0377 83.8537 248.18 PRESSAVG: 44146000 13.1741 4.2261 -22.4545 4.2261 -18.6449 37.7947 -22.4545 37.7947 -10.5516 GPRESSAVG: 44146000 13.2544 3.47129 -22.2239 6.92383 -17.1622 38.6116 -24.1816 39.6978 -10.9135 TIMING: 44146000 CPU: 27294.9, 0.00836658/step Wall: 27294.9, 0.00836658/step, 13.605 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44146000 1832.8995 10409.9978 6824.2967 80.3579 -67992.1630 -352.4864 0.0000 0.0000 22030.7330 -27166.3646 311.3274 -49197.0976 -26996.9742 311.5291 396.6232 433.5917 310490.4182 -5.3408 -4.9404 PRESSURE: 44146500 601.746 220.827 -82.5172 220.827 473.558 -94.4585 -82.5172 -94.4585 113.161 GPRESSURE: 44146500 481.227 43.4043 -197.421 331.15 429.812 -140.129 -6.07441 -140.027 280.923 PRESSAVG: 44146500 82.4742 -11.0146 77.5923 -11.0146 -43.0666 -14.1481 77.5923 -14.1481 -11.001 GPRESSAVG: 44146500 82.9405 -9.7395 77.047 -9.73695 -44.3857 -15.334 78.3291 -13.0805 -10.599 TIMING: 44146500 CPU: 27299.1, 0.00833052/step Wall: 27299.1, 0.00833052/step, 13.5452 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44146500 1878.8012 10373.7894 6808.4179 78.0467 -67991.9923 -508.4870 0.0000 0.0000 22052.4596 -27308.9645 311.6344 -49361.4241 -27135.3832 310.3163 396.1551 397.3203 311103.5582 9.4689 9.3186 PRESSURE: 44147000 -240.469 -125.913 164.082 -125.913 513.208 -90.4047 164.082 -90.4047 -209.103 GPRESSURE: 44147000 -312.543 -6.93813 173.978 -98.3346 570.11 -34.9296 168.754 112.894 -106.077 PRESSAVG: 44147000 26.7533 49.0188 113.883 49.0188 -25.3666 -6.39178 113.883 -6.39178 4.01775 GPRESSAVG: 44147000 25.3556 48.2639 115.38 46.5011 -25.9359 -6.05188 114.607 -8.36746 4.87167 TIMING: 44147000 CPU: 27303.2, 0.00833855/step Wall: 27303.2, 0.00833855/step, 13.5571 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44147000 1878.9027 10296.4940 6882.4260 89.3942 -67915.1109 -567.0873 0.0000 0.0000 21985.3705 -27349.6108 310.6864 -49334.9813 -27174.4992 310.5182 21.2117 50.4967 311633.8792 1.8015 1.4305 PRESSURE: 44147500 -230.904 122.913 -81.5255 122.913 59.7937 55.6035 -81.5255 55.6035 -85.5565 GPRESSURE: 44147500 -113.264 65.913 -101.048 43.8635 -7.62401 174.58 -202.061 -28.4676 -74.3147 PRESSAVG: 44147500 12.8467 83.6066 31.8493 83.6066 -34.6845 -40.6 31.8493 -40.6 -32.8146 GPRESSAVG: 44147500 12.6231 81.5483 33.0846 86.0486 -34.5046 -41.4474 29.2019 -39.1239 -33.8622 TIMING: 44147500 CPU: 27307.4, 0.00833562/step Wall: 27307.4, 0.00833562/step, 13.5512 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44147500 1850.8160 10307.2749 6891.4856 90.3562 -67668.2574 -802.1108 0.0000 0.0000 21921.9800 -27408.4553 309.7906 -49330.4354 -27233.9002 310.0425 -85.5557 -65.0676 310712.4250 -18.2175 -18.5812 LDB: ============= START OF LOAD BALANCING ============== 27309.7 LDB: ============== END OF LOAD BALANCING =============== 27309.7 LDB: =============== DONE WITH MIGRATION ================ 27309.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27310 LDB: Largest compute 1114 load 0.040609 is 13.7% of average load 0.297305 LDB: Average compute 0.010218 is 3.4% of average load 0.297305 LDB: TIME 27310 LOAD: AVG 0.297305 MAX 0.325628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27310 LOAD: AVG 0.297305 MAX 0.325628 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27310 LOAD: AVG 0.297305 MAX 0.313286 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27310 LDB: =============== DONE WITH MIGRATION ================ 27310 Info: useSync: 1 useProxySync: 0 PRESSURE: 44148000 -182.826 -384.494 -140.771 -384.494 -227.592 -228.435 -140.771 -228.435 418.187 GPRESSURE: 44148000 -135.715 -324.441 -133.606 -464.289 -40.6786 -372.313 -65.9722 -340.696 236.32 PRESSAVG: 44148000 2.74821 66.8346 41.8988 66.8346 -24.2703 -26.2871 41.8988 -26.2871 -36.6519 GPRESSAVG: 44148000 2.92888 67.3938 40.7527 67.1657 -25.146 -27.1511 44.748 -29.0196 -35.3843 TIMING: 44148000 CPU: 27311.6, 0.0084603/step Wall: 27311.6, 0.0084603/step, 13.7527 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44148000 1857.6604 10339.6374 6944.1118 101.9519 -67729.1537 -636.6240 0.0000 0.0000 21890.2868 -27232.1293 309.3427 -49122.4161 -27063.3824 309.8346 2.5898 19.9755 311299.0214 -19.3914 -19.2005 PRESSURE: 44148500 234.923 -69.5146 118.033 -69.5146 322.428 -441.402 118.033 -441.402 -87.1022 GPRESSURE: 44148500 192.124 -154.611 137.196 51.3053 230.204 -354.254 125.158 -272.821 39.0509 PRESSAVG: 44148500 10.9483 -24.4776 7.85491 -24.4776 55.0998 24.6068 7.85491 24.6068 -5.9396 GPRESSAVG: 44148500 11.3039 -24.7797 10.0232 -24.7487 53.4037 25.3128 6.30781 24.3492 -5.02526 TIMING: 44148500 CPU: 27315.8, 0.00831294/step Wall: 27315.8, 0.00831294/step, 13.512 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44148500 1891.2946 10370.9331 6869.2273 78.8506 -67765.0979 -613.9617 0.0000 0.0000 22109.5209 -27059.2331 312.4408 -49168.7540 -26889.3513 311.2397 156.7496 153.7931 311689.6202 20.0362 19.8941 PRESSURE: 44149000 -137.348 -154.372 -539.514 -154.372 -275.281 -89.1136 -539.514 -89.1136 -413.39 GPRESSURE: 44149000 -369.8 -136.939 -449.782 -12.1034 -25.4303 -110.696 -555.92 -132.559 -388.287 PRESSAVG: 44149000 13.8263 -20.345 -69.6328 -20.345 32.6694 -21.8711 -69.6328 -21.8711 -2.31856 GPRESSAVG: 44149000 13.787 -20.2634 -69.4894 -21.6936 31.7886 -24.1668 -67.7329 -23.1141 -2.28091 TIMING: 44149000 CPU: 27319.9, 0.00828813/step Wall: 27319.9, 0.00828813/step, 13.4705 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44149000 1883.5277 10234.5378 6841.3089 83.2797 -67879.0312 -454.1925 0.0000 0.0000 22061.2209 -27229.3486 311.7583 -49290.5695 -27048.8229 310.7928 -275.3400 -261.1722 311499.9414 14.7257 14.4316 LDB: ============= START OF LOAD BALANCING ============== 27323 LDB: ============== END OF LOAD BALANCING =============== 27323 LDB: =============== DONE WITH MIGRATION ================ 27323 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27323.3 LDB: Largest compute 952 load 0.039894 is 13.5% of average load 0.296138 LDB: Average compute 0.010191 is 3.4% of average load 0.296138 LDB: TIME 27323.3 LOAD: AVG 0.296138 MAX 0.316508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27323.3 LOAD: AVG 0.296138 MAX 0.316508 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27323.3 LOAD: AVG 0.296138 MAX 0.312235 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27323.3 LDB: =============== DONE WITH MIGRATION ================ 27323.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44149500 409.354 112.177 369.347 112.177 -381.426 20.3256 369.347 20.3256 -203.443 GPRESSURE: 44149500 509.57 86.8731 244.199 -131.258 -290.311 -3.31253 288.293 -123.506 -348.306 PRESSAVG: 44149500 33.5187 44.7378 -1.32765 44.7378 -10.4387 -24.0394 -1.32765 -24.0394 19.7161 GPRESSAVG: 44149500 33.8302 44.62 -0.762588 43.3603 -10.1832 -24.3532 -2.49525 -23.004 18.6391 TIMING: 44149500 CPU: 27324.1, 0.00831714/step Wall: 27324.1, 0.00831714/step, 13.5165 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44149500 1894.6252 10381.6392 6843.6195 88.8418 -67822.8851 -471.8199 0.0000 0.0000 21978.6141 -27107.3653 310.5909 -49085.9794 -26938.7350 310.3361 -58.5050 -43.0158 311505.9782 14.2654 14.0954 WRITING COORDINATES TO DCD FILE AT STEP 44150000 WRITING COORDINATES TO RESTART FILE AT STEP 44150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44150000 -62.5567 169.891 64.0493 169.891 -461.145 301.91 64.0493 301.91 -889.625 GPRESSURE: 44150000 -230.491 75.7081 44.2774 -41.5843 -414.862 278.251 -18.332 108.133 -764.73 PRESSAVG: 44150000 41.8667 29.3669 58.43 29.3669 -22.6226 2.65728 58.43 2.65728 4.2083 GPRESSAVG: 44150000 42.7787 26.5246 58.5385 30.2028 -21.9661 3.80664 59.8306 3.05754 3.39236 TIMING: 44150000 CPU: 27328.3, 0.00834999/step Wall: 27328.3, 0.00834999/step, 13.5687 hours remaining, 3845.406250 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: 44150000 1874.4031 10372.8108 6790.5000 76.5856 -67136.1576 -861.1971 0.0000 0.0000 21882.4520 -27000.6033 309.2320 -48883.0552 -26829.1749 310.4364 -471.1088 -470.0277 312847.9208 7.8175 8.0683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44150000 PRESSURE: 44150500 -316.699 105.779 277.51 105.779 -73.7971 343.564 277.51 343.564 -289.884 GPRESSURE: 44150500 -130.392 143.153 216.544 201.363 -249.257 254.352 367.862 375.63 -249.678 PRESSAVG: 44150500 51.0512 54.1536 -50.8423 54.1536 -70.6895 60.4289 -50.8423 60.4289 -19.0255 GPRESSAVG: 44150500 50.116 56.7324 -51.9371 55.1765 -71.3968 60.1086 -49.9902 61.2244 -18.1654 TIMING: 44150500 CPU: 27332.5, 0.0083522/step Wall: 27332.5, 0.0083522/step, 13.5712 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44150500 1843.0598 10421.9171 6858.9298 76.9437 -67485.2261 -737.5620 0.0000 0.0000 22149.0974 -26872.8402 313.0001 -49021.9377 -26697.7462 311.7568 -226.7935 -209.7758 311838.5434 -12.8880 -13.1488 LDB: ============= START OF LOAD BALANCING ============== 27336.4 LDB: ============== END OF LOAD BALANCING =============== 27336.4 LDB: =============== DONE WITH MIGRATION ================ 27336.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27336.7 LDB: Largest compute 952 load 0.042643 is 14.3% of average load 0.297845 LDB: Average compute 0.010230 is 3.4% of average load 0.297845 LDB: TIME 27336.7 LOAD: AVG 0.297845 MAX 0.324119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27336.7 LOAD: AVG 0.297845 MAX 0.324119 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27336.7 LOAD: AVG 0.297845 MAX 0.313149 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27336.7 LDB: =============== DONE WITH MIGRATION ================ 27336.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44151000 86.0786 -37.3009 411.407 -37.3009 674.485 -12.0644 411.407 -12.0644 1051.11 GPRESSURE: 44151000 257.88 43.1303 332.785 170.26 734.447 -93.4167 361.049 115.525 844.367 PRESSAVG: 44151000 28.0895 -33.1485 -4.34644 -33.1485 -15.8335 58.6502 -4.34644 58.6502 -24.4447 GPRESSAVG: 44151000 30.2856 -32.1146 -3.17058 -33.8571 -14.972 57.808 -5.78872 58.4291 -24.9589 TIMING: 44151000 CPU: 27336.6, 0.0083659/step Wall: 27336.6, 0.0083659/step, 13.5923 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44151000 1833.5191 10411.6045 6875.4754 96.1086 -67692.6611 -585.5329 0.0000 0.0000 22104.9511 -26956.5353 312.3762 -49061.4865 -26776.7369 312.1117 603.8925 612.2313 310290.4449 -4.0629 -3.2151 PRESSURE: 44151500 -174.682 345.402 147.318 345.402 12.2491 149.854 147.318 149.854 324.811 GPRESSURE: 44151500 -138.54 369.483 104.745 348.459 19.0739 36.2635 179.623 257.78 298.121 PRESSAVG: 44151500 -28.7672 7.83698 80.2127 7.83698 18.8798 -13.4215 80.2127 -13.4215 3.5311 GPRESSAVG: 44151500 -29.6879 9.46227 79.8544 7.37144 18.9213 -10.9634 80.7395 -11.114 3.66433 TIMING: 44151500 CPU: 27340.8, 0.00830632/step Wall: 27340.8, 0.00830632/step, 13.4943 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44151500 1873.5340 10382.3767 6879.0559 78.1198 -67621.3413 -465.6895 0.0000 0.0000 21951.9235 -26922.0209 310.2137 -48873.9443 -26755.0070 311.2547 54.1260 59.5516 310848.1809 -2.1188 -2.3674 PRESSURE: 44152000 53.6152 297.094 23.7075 297.094 23.2393 173.697 23.7075 173.697 -18.7351 GPRESSURE: 44152000 44.2392 199.658 105.753 267.023 119.836 103.38 69.5856 73.9524 5.63423 PRESSAVG: 44152000 -54.4283 -45.2881 26.6625 -45.2881 38.2268 88.6708 26.6625 88.6708 0.75355 GPRESSAVG: 44152000 -55.6858 -47.3134 26.5726 -45.8244 38.2933 88.0438 26.5409 89.0646 0.883195 TIMING: 44152000 CPU: 27345, 0.00833279/step Wall: 27345, 0.00833279/step, 13.5362 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44152000 1841.2673 10341.7144 6832.3623 101.3647 -67909.9635 -564.6900 0.0000 0.0000 22034.1479 -27323.7970 311.3757 -49357.9449 -27157.1188 310.5753 19.3731 56.5698 310415.1107 -5.1493 -5.5031 LDB: ============= START OF LOAD BALANCING ============== 27349.7 LDB: ============== END OF LOAD BALANCING =============== 27349.7 LDB: =============== DONE WITH MIGRATION ================ 27349.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27350 LDB: Largest compute 952 load 0.040126 is 13.5% of average load 0.296393 LDB: Average compute 0.010178 is 3.4% of average load 0.296393 LDB: TIME 27350 LOAD: AVG 0.296393 MAX 0.322064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27350 LOAD: AVG 0.296393 MAX 0.322064 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27350 LOAD: AVG 0.296393 MAX 0.312429 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27350 LDB: =============== DONE WITH MIGRATION ================ 27350 Info: useSync: 1 useProxySync: 0 PRESSURE: 44152500 112.5 -232.109 -62.1509 -232.109 107.491 184.787 -62.1509 184.787 -204.007 GPRESSURE: 44152500 221.476 -367.825 -69.9935 -274.057 33.5591 231.069 -166.315 106.047 -191.909 PRESSAVG: 44152500 -72.4855 7.27449 49.2174 7.27449 66.0209 2.73154 49.2174 2.73154 -7.47191 GPRESSAVG: 44152500 -72.2586 8.01517 49.9098 7.80167 64.2362 5.67313 48.1353 1.80773 -8.1157 TIMING: 44152500 CPU: 27349.1, 0.0083776/step Wall: 27349.1, 0.0083776/step, 13.6078 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44152500 1874.6706 10358.2137 6832.4854 84.3522 -67631.0726 -660.1044 0.0000 0.0000 21911.0977 -27230.3574 309.6368 -49141.4551 -27063.7081 309.7294 5.3281 21.0420 310746.6820 -4.6455 -5.3794 PRESSURE: 44153000 -203.479 -113.626 -322.709 -113.626 133.704 -44.9071 -322.709 -44.9071 786.63 GPRESSURE: 44153000 -47.2394 -116.004 -373.312 -44.9874 17.3228 -71.3939 -304.441 0.00877606 784.448 PRESSAVG: 44153000 -18.0801 7.79554 0.995117 7.79554 14.8296 -9.58434 0.995117 -9.58434 -6.37868 GPRESSAVG: 44153000 -16.3453 7.83891 2.19899 8.81147 14.4945 -10.5928 3.28345 -9.36302 -6.98056 TIMING: 44153000 CPU: 27353.3, 0.00835691/step Wall: 27353.3, 0.00835692/step, 13.573 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44153000 1900.3413 10317.1192 6819.1213 81.5181 -67717.5818 -459.1298 0.0000 0.0000 21981.2879 -27077.3237 310.6287 -49058.6116 -26916.2424 310.5462 238.9517 251.5104 310011.9748 -3.2097 -2.9438 PRESSURE: 44153500 36.464 171.777 478.572 171.777 -401.233 -624.897 478.572 -624.897 -389.609 GPRESSURE: 44153500 -61.7191 -16.1732 502.192 -42.0887 -213.444 -441.209 243.18 -370.65 -451.476 PRESSAVG: 44153500 35.5511 39.8659 -21.1462 39.8659 -5.35753 -63.0309 -21.1462 -63.0309 -5.23978 GPRESSAVG: 44153500 34.4531 39.5745 -21.4918 36.4544 -5.79645 -62.4975 -21.0852 -63.7071 -6.50248 TIMING: 44153500 CPU: 27357.5, 0.00843437/step Wall: 27357.5, 0.00843437/step, 13.6977 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44153500 1837.2766 10438.9217 6830.1708 82.1409 -67224.2073 -1021.7293 0.0000 0.0000 21915.5261 -27141.9006 309.6994 -49057.4267 -26971.8981 310.5144 -251.4596 -242.2130 310075.9682 8.3179 7.3847 LDB: ============= START OF LOAD BALANCING ============== 27363.1 LDB: ============== END OF LOAD BALANCING =============== 27363.1 LDB: =============== DONE WITH MIGRATION ================ 27363.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27363.5 LDB: Largest compute 952 load 0.039400 is 13.2% of average load 0.298008 LDB: Average compute 0.010239 is 3.4% of average load 0.298008 LDB: TIME 27363.5 LOAD: AVG 0.298008 MAX 0.319629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27363.5 LOAD: AVG 0.298008 MAX 0.319629 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27363.5 LOAD: AVG 0.298008 MAX 0.313889 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27363.5 LDB: =============== DONE WITH MIGRATION ================ 27363.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44154000 -748.262 -210.453 -137.504 -210.453 -452.907 -86.5237 -137.504 -86.5237 -126.248 GPRESSURE: 44154000 -691.963 -26.9859 -83.7272 -227.102 -365.618 -72.3167 -71.0799 -147.836 -193.462 PRESSAVG: 44154000 -3.94061 65.8829 49.9942 65.8829 12.6147 -62.274 49.9942 -62.274 -44.3993 GPRESSAVG: 44154000 -4.17763 65.4415 51.7894 66.641 12.292 -61.1342 51.5946 -64.9221 -44.3539 TIMING: 44154000 CPU: 27361.7, 0.00839741/step Wall: 27361.7, 0.00839741/step, 13.6365 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44154000 1905.5001 10303.7360 6865.4862 74.6527 -67692.0173 -794.8468 0.0000 0.0000 22125.8441 -27211.6451 312.6715 -49337.4892 -27055.4492 310.2338 -442.4722 -417.0142 309007.5386 -11.9084 -12.0798 PRESSURE: 44154500 235.436 -166.786 -83.9202 -166.786 4.62335 -267.792 -83.9202 -267.792 -152.298 GPRESSURE: 44154500 89.2302 -283.563 -27.8575 43.6604 36.7262 -381.322 -123.911 -344.188 -33.6428 PRESSAVG: 44154500 29.5155 43.4683 -9.2074 43.4683 -5.94539 -10.1941 -9.2074 -10.1941 -5.754 GPRESSAVG: 44154500 30.9674 42.6934 -9.66223 42.1731 -8.59437 -10.2886 -11.3008 -10.4675 -5.9691 TIMING: 44154500 CPU: 27365.9, 0.00837779/step Wall: 27365.9, 0.00837779/step, 13.6034 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44154500 1894.2639 10514.5292 6819.4559 86.9280 -67937.2320 -549.2364 0.0000 0.0000 22077.9301 -27093.3613 311.9944 -49171.2914 -26923.8098 311.1544 29.2537 30.7712 309486.8643 5.9387 5.4680 WRITING COORDINATES TO DCD FILE AT STEP 44155000 WRITING COORDINATES TO RESTART FILE AT STEP 44155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44155000 234.107 -208.765 328.708 -208.765 -298.893 114.595 328.708 114.595 -303.48 GPRESSURE: 44155000 215.556 -227.722 364.518 -210.744 -333.626 33.7881 244.388 54.1572 -170.572 PRESSAVG: 44155000 42.6855 -8.35105 0.748743 -8.35105 -26.3738 -32.4649 0.748743 -32.4649 26.6204 GPRESSAVG: 44155000 40.0681 -7.89407 -0.498219 -6.57517 -25.9466 -32.9006 -0.505623 -33.5599 26.7455 TIMING: 44155000 CPU: 27370.1, 0.0084238/step Wall: 27370.1, 0.0084238/step, 13.677 hours remaining, 3845.406250 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: 44155000 1829.1869 10315.6831 6843.5855 88.4415 -67652.0957 -688.5842 0.0000 0.0000 22053.9726 -27209.8103 311.6558 -49263.7829 -27039.8017 311.4353 -122.7555 -96.2139 310142.0786 14.3107 13.6223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44155000 PRESSURE: 44155500 -134.655 343.906 486.846 343.906 429.579 -290.333 486.846 -290.333 -406.983 GPRESSURE: 44155500 -153.32 170.577 514.759 259.701 571.829 -375.543 432.702 -205.725 -434.911 PRESSAVG: 44155500 8.88691 48.3904 -1.95967 48.3904 -64.3022 31.2418 -1.95967 31.2418 -9.48239 GPRESSAVG: 44155500 8.77634 48.2596 -1.65461 48.1678 -64.9339 29.6168 -0.837485 33.2173 -11.6462 TIMING: 44155500 CPU: 27374.4, 0.00843641/step Wall: 27374.4, 0.00843641/step, 13.6963 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44155500 1849.8355 10427.0522 6800.2246 91.2377 -67897.6223 -508.4770 0.0000 0.0000 21906.6327 -27331.1166 309.5737 -49237.7493 -27174.4989 310.1133 -37.3531 -5.4672 310995.6744 -21.6326 -22.6013 LDB: ============= START OF LOAD BALANCING ============== 27376.6 LDB: ============== END OF LOAD BALANCING =============== 27376.6 LDB: =============== DONE WITH MIGRATION ================ 27376.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27376.9 LDB: Largest compute 952 load 0.044918 is 15.1% of average load 0.297082 LDB: Average compute 0.010213 is 3.4% of average load 0.297082 LDB: TIME 27376.9 LOAD: AVG 0.297082 MAX 0.320852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27376.9 LOAD: AVG 0.297082 MAX 0.320852 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27376.9 LOAD: AVG 0.297082 MAX 0.313347 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27376.9 LDB: =============== DONE WITH MIGRATION ================ 27376.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44156000 490.557 -138.372 -230.301 -138.372 54.0787 -36.9468 -230.301 -36.9468 347.621 GPRESSURE: 44156000 439.479 -4.87296 -189.655 -8.14927 239.776 -51.2412 -40.7373 -204.163 244.064 PRESSAVG: 44156000 13.7207 105.437 37.7614 105.437 -26.5001 -7.68043 37.7614 -7.68043 8.87494 GPRESSAVG: 44156000 14.9622 103.563 37.7397 104.584 -25.3544 -7.43912 37.0857 -8.4486 6.843 TIMING: 44156000 CPU: 27378.6, 0.00840228/step Wall: 27378.6, 0.00840228/step, 13.6397 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44156000 1916.4063 10360.3300 6874.8256 88.4402 -67655.3982 -627.4090 0.0000 0.0000 21799.0101 -27243.7951 308.0528 -49042.8052 -27069.5364 309.8182 297.4188 307.7729 309316.0941 -1.3015 -1.1831 PRESSURE: 44156500 -286.852 -299.783 27.8488 -299.783 299.398 4.96961 27.8488 4.96961 241.603 GPRESSURE: 44156500 -193.949 -319.732 129.771 -323.635 324.805 -3.75648 -115.509 -22.1258 73.7859 PRESSAVG: 44156500 -8.2704 71.2948 14.25 71.2948 -33.6252 -14.2528 14.25 -14.2528 -10.5108 GPRESSAVG: 44156500 -9.0265 70.7124 14.6733 70.5776 -34.1513 -14.5175 14.4009 -15.1603 -10.8049 TIMING: 44156500 CPU: 27382.7, 0.00837368/step Wall: 27382.7, 0.00837367/step, 13.5921 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44156500 1842.6282 10413.6134 6809.0047 78.1909 -67791.9601 -443.5601 0.0000 0.0000 21805.5787 -27286.5042 308.1456 -49092.0829 -27127.9367 309.9551 84.7164 68.2140 310751.3111 -17.4688 -17.9943 PRESSURE: 44157000 -272.856 243.233 -310.252 243.233 -133.59 626.025 -310.252 626.025 171.842 GPRESSURE: 44157000 -126.802 292.89 -83.9952 315.408 -160.59 446.353 -353.212 313.906 101.254 PRESSAVG: 44157000 29.1118 0.738637 -36.8603 0.738637 25.0018 6.98764 -36.8603 6.98764 46.1411 GPRESSAVG: 44157000 27.6539 0.344851 -36.1844 -1.14178 25.9123 5.0358 -35.9383 7.66565 47.3175 TIMING: 44157000 CPU: 27386.9, 0.00838045/step Wall: 27386.9, 0.00838046/step, 13.6019 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44157000 1858.2184 10370.3551 6852.3619 78.4602 -67536.5039 -857.1834 0.0000 0.0000 21863.3836 -27370.9081 308.9625 -49234.2917 -27204.1786 310.0045 -78.2012 -62.0460 310006.0585 33.4182 33.6279 LDB: ============= START OF LOAD BALANCING ============== 27390 LDB: ============== END OF LOAD BALANCING =============== 27390 LDB: =============== DONE WITH MIGRATION ================ 27390 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27390.4 LDB: Largest compute 952 load 0.039010 is 13.1% of average load 0.297699 LDB: Average compute 0.010219 is 3.4% of average load 0.297699 LDB: TIME 27390.4 LOAD: AVG 0.297699 MAX 0.321658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27390.4 LOAD: AVG 0.297699 MAX 0.321658 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27390.4 LOAD: AVG 0.297699 MAX 0.313732 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27390.4 LDB: =============== DONE WITH MIGRATION ================ 27390.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44157500 85.1944 15.5604 349.742 15.5604 762.77 92.988 349.742 92.988 498.253 GPRESSURE: 44157500 235.721 224.472 301.057 43.007 704.314 108.754 298.089 123.619 474.419 PRESSAVG: 44157500 -128.08 20.9408 -77.5051 20.9408 66.9461 -5.92613 -77.5051 -5.92613 -4.3303 GPRESSAVG: 44157500 -127.11 21.1946 -78.8433 21.5891 64.5092 -5.56532 -79.5991 -6.28612 -2.97233 TIMING: 44157500 CPU: 27391.2, 0.00843795/step Wall: 27391.2, 0.00843795/step, 13.6941 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44157500 1858.9650 10198.0555 6840.5374 89.0503 -68028.0381 -389.5052 0.0000 0.0000 21844.7878 -27586.1472 308.6997 -49430.9350 -27418.4853 308.7392 448.7391 471.4847 310648.3158 -21.8215 -21.8578 PRESSURE: 44158000 -219.168 -225.002 -241.986 -225.002 -301.442 81.0023 -241.986 81.0023 242.435 GPRESSURE: 44158000 -250.761 -413.675 -392.277 -203.497 -113.907 -88.3136 -359.53 43.8488 104.544 PRESSAVG: 44158000 -38.0987 13.1589 11.2515 13.1589 15.8036 -18.8333 11.2515 -18.8333 -0.673821 GPRESSAVG: 44158000 -36.6243 12.9244 10.7764 11.4443 17.6849 -20.2181 11.0415 -17.7299 -0.944167 TIMING: 44158000 CPU: 27395.3, 0.00835924/step Wall: 27395.3, 0.00835924/step, 13.5652 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44158000 1836.4264 10380.5969 6834.2299 85.2630 -67628.1781 -777.4840 0.0000 0.0000 21747.0662 -27522.0796 307.3188 -49269.1459 -27358.5697 307.2350 -92.7253 -86.7077 309705.8291 -7.6563 -6.6278 PRESSURE: 44158500 508.908 18.9999 -204.29 18.9999 -602.421 -82.6849 -204.29 -82.6849 -170.358 GPRESSURE: 44158500 497.637 -62.8387 -119.985 -73.183 -533.433 -181.105 -185.056 -99.0853 -206.721 PRESSAVG: 44158500 3.28311 5.94778 1.62983 5.94778 -77.1792 52.1213 1.62983 52.1213 -6.24915 GPRESSAVG: 44158500 4.66715 5.47609 1.08846 5.5881 -78.3286 52.2575 1.65319 50.0957 -4.22918 TIMING: 44158500 CPU: 27399.5, 0.00838118/step Wall: 27399.5, 0.00838118/step, 13.5996 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44158500 1937.5979 10297.3171 6879.4186 84.9925 -67420.8356 -810.2915 0.0000 0.0000 21833.5951 -27198.2060 308.5416 -49031.8011 -27028.9622 309.6376 -87.9572 -80.8388 311298.1946 -26.7151 -25.9635 LDB: ============= START OF LOAD BALANCING ============== 27403.4 LDB: ============== END OF LOAD BALANCING =============== 27403.4 LDB: =============== DONE WITH MIGRATION ================ 27403.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27403.8 LDB: Largest compute 952 load 0.038280 is 12.9% of average load 0.296881 LDB: Average compute 0.010212 is 3.4% of average load 0.296881 LDB: TIME 27403.8 LOAD: AVG 0.296881 MAX 0.319182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27403.8 LOAD: AVG 0.296881 MAX 0.319182 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27403.8 LOAD: AVG 0.296881 MAX 0.312727 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27403.8 LDB: =============== DONE WITH MIGRATION ================ 27403.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44159000 541.084 -398.14 345.35 -398.14 1147.89 359.805 345.35 359.805 381.13 GPRESSURE: 44159000 597.283 -484.537 102.556 -334.156 925.403 198.999 272.372 522.598 512.716 PRESSAVG: 44159000 24.919 -35.964 -46.5151 -35.964 -95.6603 57.7727 -46.5151 57.7727 -8.54232 GPRESSAVG: 44159000 26.2782 -37.8099 -45.415 -34.0038 -95.5046 56.425 -45.7132 57.6041 -9.27127 TIMING: 44159000 CPU: 27403.7, 0.00837939/step Wall: 27403.7, 0.00837939/step, 13.5956 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44159000 1846.5393 10316.3180 6780.8829 87.1755 -67975.3766 -392.7231 0.0000 0.0000 22071.0289 -27266.1550 311.8969 -49337.1839 -27092.8628 311.0026 690.0330 678.4672 309569.5514 -26.4279 -26.1659 PRESSURE: 44159500 -378.079 -329.528 174.689 -329.528 -644.051 108.427 174.689 108.427 -249.3 GPRESSURE: 44159500 -171.723 -122.742 291.123 -301.058 -779.12 253.987 -147.881 170.577 -258.579 PRESSAVG: 44159500 30.5596 -39.9601 18.232 -39.9601 -11.5894 -16.84 18.232 -16.84 -2.9482 GPRESSAVG: 44159500 27.4745 -39.4179 18.9245 -40.9832 -10.8292 -14.8581 19.0328 -14.2183 -2.63413 TIMING: 44159500 CPU: 27407.9, 0.00836821/step Wall: 27407.9, 0.00836821/step, 13.5763 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44159500 1952.5211 10438.2900 6862.9971 92.1605 -67653.3648 -781.2688 0.0000 0.0000 21940.2970 -27148.3680 310.0494 -49088.6650 -26980.6767 311.2795 -423.8102 -403.1407 309920.6711 5.3407 4.6704 WRITING COORDINATES TO DCD FILE AT STEP 44160000 WRITING COORDINATES TO RESTART FILE AT STEP 44160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44160000 -160.352 339.936 6.91207 339.936 -140.623 -80.3437 6.91207 -80.3437 -495.667 GPRESSURE: 44160000 41.9189 293.761 47.0101 245.342 -138.958 -40.7208 25.0298 27.9748 -546.495 PRESSAVG: 44160000 -2.68803 30.4562 -57.3406 30.4562 -60.9068 27.8104 -57.3406 27.8104 19.1848 GPRESSAVG: 44160000 -2.53292 30.4007 -61.5802 31.3024 -60.7667 28.0306 -55.1403 28.1688 20.7209 TIMING: 44160000 CPU: 27412.1, 0.0084157/step Wall: 27412.1, 0.0084157/step, 13.6521 hours remaining, 3845.406250 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: 44160000 1903.2506 10346.3352 6791.1562 90.3029 -67776.9946 -706.8211 0.0000 0.0000 21975.2573 -27377.5134 310.5435 -49352.7708 -27212.9081 311.3969 -265.5472 -214.5114 311404.7809 -14.8034 -14.1929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44160000 LDB: ============= START OF LOAD BALANCING ============== 27416.9 LDB: ============== END OF LOAD BALANCING =============== 27416.9 LDB: =============== DONE WITH MIGRATION ================ 27416.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27417.2 LDB: Largest compute 952 load 0.038385 is 12.9% of average load 0.298582 LDB: Average compute 0.010241 is 3.4% of average load 0.298582 LDB: TIME 27417.2 LOAD: AVG 0.298582 MAX 0.323768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27417.2 LOAD: AVG 0.298582 MAX 0.323768 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27417.2 LOAD: AVG 0.298582 MAX 0.313812 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27417.2 LDB: =============== DONE WITH MIGRATION ================ 27417.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44160500 56.919 -215.658 103.204 -215.658 -236.49 -116.075 103.204 -116.075 233.047 GPRESSURE: 44160500 124.54 -147.003 -68.0446 -190.506 -195.353 -63.7373 61.5325 -160.164 137.085 PRESSAVG: 44160500 -11.3705 7.0337 -19.0895 7.0337 -13.9234 -14.6484 -19.0895 -14.6484 12.9681 GPRESSAVG: 44160500 -11.0756 9.82156 -17.7511 7.07104 -12.2927 -14.9297 -18.5387 -13.7425 14.0788 TIMING: 44160500 CPU: 27416.3, 0.00847039/step Wall: 27416.3, 0.00847039/step, 13.7397 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44160500 1912.8467 10377.2920 6790.4443 90.6074 -67841.9537 -617.3356 0.0000 0.0000 22114.5098 -27173.5891 312.5113 -49288.0989 -26991.3075 310.3157 17.8252 22.0906 310259.5717 -4.1086 -3.0965 PRESSURE: 44161000 -237.954 -100.39 106.191 -100.39 -341.179 28.3085 106.191 28.3085 -558.015 GPRESSURE: 44161000 -363.052 19.5575 -82.475 -348.041 -309.597 61.5245 198.552 -14.0569 -466.361 PRESSAVG: 44161000 -57.2928 41.2907 -17.7674 41.2907 3.54033 -21.0579 -17.7674 -21.0579 -37.3365 GPRESSAVG: 44161000 -58.2146 43.4589 -19.9831 41.1206 4.12587 -20.7831 -16.9844 -21.8328 -36.9034 TIMING: 44161000 CPU: 27420.5, 0.00840101/step Wall: 27420.5, 0.00840101/step, 13.626 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44161000 1877.3020 10457.1058 6864.7854 79.7268 -67815.6016 -691.4413 0.0000 0.0000 21913.8992 -27314.2237 309.6764 -49228.1230 -27148.0868 310.0707 -379.0494 -379.6702 310567.9034 -30.3630 -30.3307 PRESSURE: 44161500 -352.768 80.8186 -172.105 80.8186 -129.866 -230.245 -172.105 -230.245 -196.453 GPRESSURE: 44161500 -446.822 27.1525 -233.803 3.65313 -5.17684 -168.816 -4.64269 -226.503 -202.791 PRESSAVG: 44161500 -9.16593 68.497 -79.2013 68.497 -19.3691 -46.6289 -79.2013 -46.6289 0.752519 GPRESSAVG: 44161500 -9.36994 68.7159 -80.0429 68.5885 -19.1201 -46.6458 -78.9577 -44.4601 1.41012 TIMING: 44161500 CPU: 27424.8, 0.00840908/step Wall: 27424.8, 0.00840907/step, 13.6379 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44161500 1870.1632 10347.9059 6859.1909 88.6819 -67752.2622 -855.8970 0.0000 0.0000 22034.2834 -27407.9339 311.3776 -49442.2174 -27228.6583 310.2923 -226.3624 -218.2634 309849.1327 -9.2608 -9.0266 LDB: ============= START OF LOAD BALANCING ============== 27430.3 LDB: ============== END OF LOAD BALANCING =============== 27430.3 LDB: =============== DONE WITH MIGRATION ================ 27430.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27430.7 LDB: Largest compute 754 load 0.041609 is 14.0% of average load 0.297684 LDB: Average compute 0.010254 is 3.4% of average load 0.297684 LDB: TIME 27430.7 LOAD: AVG 0.297684 MAX 0.320374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27430.7 LOAD: AVG 0.297684 MAX 0.320374 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27430.7 LOAD: AVG 0.297684 MAX 0.313975 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27430.7 LDB: =============== DONE WITH MIGRATION ================ 27430.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44162000 521.813 -358.072 293.942 -358.072 319.904 103.396 293.942 103.396 563.511 GPRESSURE: 44162000 534.146 -363.232 276.378 -268.748 361.136 299.312 241.627 -41.1711 501.064 PRESSAVG: 44162000 -45.2623 -3.70201 -45.7147 -3.70201 23.6066 -1.30372 -45.7147 -1.30372 6.65712 GPRESSAVG: 44162000 -45.3679 -5.73675 -45.3654 -5.05899 23.3614 -1.2078 -45.3557 -3.71147 5.63862 TIMING: 44162000 CPU: 27429, 0.00842885/step Wall: 27429, 0.00842885/step, 13.6688 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44162000 1922.9257 10323.2122 6775.5335 69.0594 -67921.8672 -571.0252 0.0000 0.0000 21954.6263 -27447.5354 310.2519 -49402.1617 -27277.4919 310.5752 468.4096 465.4486 310313.8951 -4.9996 -5.4560 PRESSURE: 44162500 -207.295 43.1088 -412.869 43.1088 457.571 51.115 -412.869 51.115 100.621 GPRESSURE: 44162500 -232.861 -16.1466 -346.151 14.0366 407.738 40.8463 -219.887 82.2921 157.387 PRESSAVG: 44162500 -52.4789 -30.7575 -15.6907 -30.7575 29.3531 -31.4087 -15.6907 -31.4087 -0.924588 GPRESSAVG: 44162500 -51.4877 -28.6443 -14.8675 -30.7661 27.3188 -33.5537 -15.3403 -34.485 0.0119052 TIMING: 44162500 CPU: 27433.2, 0.00849997/step Wall: 27433.2, 0.00849996/step, 13.7829 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44162500 1820.3433 10374.6671 6827.5314 97.5154 -67799.0220 -816.2260 0.0000 0.0000 22031.0628 -27464.1282 311.3321 -49495.1909 -27287.9487 309.7726 116.9658 110.7548 309426.7400 -8.0168 -8.0523 PRESSURE: 44163000 328.077 270.1 -6.97766 270.1 45.6757 188.912 -6.97766 188.912 77.631 GPRESSURE: 44163000 383.783 6.05296 158.398 219.058 173.073 296.273 330.766 247.193 -53.8085 PRESSAVG: 44163000 -45.3756 10.7276 3.37632 10.7276 30.3574 1.50241 3.37632 1.50241 -15.5915 GPRESSAVG: 44163000 -46.0884 10.6335 3.44082 9.96092 28.8317 1.75828 2.82098 4.82071 -15.0436 TIMING: 44163000 CPU: 27437.4, 0.00836866/step Wall: 27437.4, 0.00836866/step, 13.5689 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44163000 1885.1481 10476.9582 6854.0644 98.9835 -67919.2413 -639.8785 0.0000 0.0000 21897.7452 -27346.2204 309.4481 -49243.9656 -27179.9288 310.1390 150.4611 167.6823 309984.8545 -10.2032 -10.7668 PRESSURE: 44163500 57.0158 49.1768 -108.014 49.1768 -593.542 105.773 -108.014 105.773 -445.257 GPRESSURE: 44163500 55.7995 -59.0015 -180.958 14.6818 -477.181 144.122 -187.333 231.781 -529.819 PRESSAVG: 44163500 -22.975 23.6203 -54.5636 23.6203 10.8475 -6.28121 -54.5636 -6.28121 -19.8134 GPRESSAVG: 44163500 -22.1016 23.0577 -54.6245 24.844 11.6749 -4.70192 -51.6838 -6.09476 -19.4538 TIMING: 44163500 CPU: 27441.6, 0.00839132/step Wall: 27441.6, 0.00839132/step, 13.6044 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44163500 1859.8385 10475.8811 6808.0676 76.2296 -67909.9907 -546.8483 0.0000 0.0000 21971.6147 -27265.2075 310.4920 -49236.8222 -27096.9830 310.6038 -327.2612 -317.0668 310494.5116 -10.6470 -9.9601 LDB: ============= START OF LOAD BALANCING ============== 27443.8 LDB: ============== END OF LOAD BALANCING =============== 27443.8 LDB: =============== DONE WITH MIGRATION ================ 27443.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27444.2 LDB: Largest compute 754 load 0.038956 is 13.1% of average load 0.297171 LDB: Average compute 0.010209 is 3.4% of average load 0.297171 LDB: TIME 27444.2 LOAD: AVG 0.297171 MAX 0.324959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27444.2 LOAD: AVG 0.297171 MAX 0.324959 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27444.2 LOAD: AVG 0.297171 MAX 0.313466 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27444.2 LDB: =============== DONE WITH MIGRATION ================ 27444.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44164000 -270.563 8.4065 -121.893 8.4065 186.315 -129.065 -121.893 -129.065 3.30667 GPRESSURE: 44164000 -213.909 66.3619 -187.121 -160.789 134.674 -56.6428 -148.408 18.3629 37.9715 PRESSAVG: 44164000 6.28161 0.513792 -60.4139 0.513792 -1.5215 24.3993 -60.4139 24.3993 -25.3476 GPRESSAVG: 44164000 5.87988 0.409473 -61.0001 -1.00301 -1.9112 23.7498 -62.1176 22.804 -24.102 TIMING: 44164000 CPU: 27445.8, 0.00841599/step Wall: 27445.8, 0.00841599/step, 13.6433 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44164000 1933.7129 10398.2853 6818.3278 96.6671 -68163.4893 -497.6776 0.0000 0.0000 22114.5584 -27299.6154 312.5120 -49414.1738 -27128.8575 311.0072 -26.9807 -13.7543 309801.0179 -6.8625 -6.7111 PRESSURE: 44164500 -256.916 490.683 219.208 490.683 -218.425 221.725 219.208 221.725 192.986 GPRESSURE: 44164500 -143.907 352.655 320.291 412.245 -122.088 71.278 216.924 94.6422 60.4613 PRESSAVG: 44164500 47.3376 -30.1582 -41.7611 -30.1582 -28.1725 -62.4222 -41.7611 -62.4222 13.7849 GPRESSAVG: 44164500 49.3831 -28.3145 -43.7307 -29.3964 -27.5026 -63.0737 -39.6623 -61.9284 12.9635 TIMING: 44164500 CPU: 27450, 0.00836068/step Wall: 27450, 0.00836068/step, 13.5524 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44164500 1909.1700 10397.1715 6886.1213 100.1005 -67860.4922 -656.3012 0.0000 0.0000 21735.3853 -27488.8447 307.1537 -49224.2300 -27321.8761 311.1739 -94.1184 -68.5112 310039.4133 10.9833 11.6147 WRITING COORDINATES TO DCD FILE AT STEP 44165000 WRITING COORDINATES TO RESTART FILE AT STEP 44165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44165000 -145.275 5.10185 -437.117 5.10185 -154.107 -869.053 -437.117 -869.053 252.987 GPRESSURE: 44165000 -129.023 -89.8273 -133.754 -213.728 -154.846 -589.464 -477.109 -761.091 236.109 PRESSAVG: 44165000 35.4365 37.412 -41.7316 37.412 -23.4386 -46.2641 -41.7316 -46.2641 23.1843 GPRESSAVG: 44165000 34.7094 36.6299 -40.976 37.3586 -24.7834 -46.8982 -42.1912 -45.2283 24.9789 TIMING: 44165000 CPU: 27454.2, 0.00842552/step Wall: 27454.2, 0.00842552/step, 13.6564 hours remaining, 3845.406250 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: 44165000 1911.9830 10349.1593 6855.0201 72.3439 -67738.8991 -785.9459 0.0000 0.0000 21884.5630 -27451.7759 309.2618 -49336.3388 -27283.1667 309.5925 -15.4650 -15.9197 309853.6331 11.7274 11.6349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44165000 LDB: ============= START OF LOAD BALANCING ============== 27457.3 LDB: ============== END OF LOAD BALANCING =============== 27457.3 LDB: =============== DONE WITH MIGRATION ================ 27457.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27457.6 LDB: Largest compute 3216 load 0.038507 is 13.0% of average load 0.297300 LDB: Average compute 0.010243 is 3.4% of average load 0.297300 LDB: TIME 27457.6 LOAD: AVG 0.2973 MAX 0.321024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27457.6 LOAD: AVG 0.2973 MAX 0.321024 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27457.6 LOAD: AVG 0.2973 MAX 0.313371 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27457.6 LDB: =============== DONE WITH MIGRATION ================ 27457.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44165500 170.081 -129.801 172.255 -129.801 72.7106 -502.023 172.255 -502.023 563.191 GPRESSURE: 44165500 207.573 1.73354 76.9657 -10.0966 36.0268 -522.255 284.488 -605.335 549.486 PRESSAVG: 44165500 14.9345 -24.9795 15.5872 -24.9795 50.4731 -52.0851 15.5872 -52.0851 3.36221 GPRESSAVG: 44165500 14.6453 -24.0366 14.8623 -26.7858 49.0616 -52.2967 16.4745 -52.7937 3.69673 TIMING: 44165500 CPU: 27458.4, 0.00840178/step Wall: 27458.4, 0.00840178/step, 13.6167 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44165500 1886.9677 10124.1196 6854.9426 77.5336 -67930.2312 -469.9218 0.0000 0.0000 21926.8967 -27529.6927 309.8600 -49456.5895 -27353.7067 309.1999 268.6608 264.3618 309674.5278 22.9233 22.4679 PRESSURE: 44166000 -5.97206 72.3136 189.727 72.3136 125.893 -303.419 189.727 -303.419 1.52288 GPRESSURE: 44166000 -77.6632 26.8708 234.071 319.023 193.355 -280.64 45.632 -291.816 71.774 PRESSAVG: 44166000 27.6762 -60.1312 -49.3317 -60.1312 31.4025 -61.3343 -49.3317 -61.3343 21.6189 GPRESSAVG: 44166000 26.5736 -60.5039 -50.1094 -58.5755 32.1064 -63.3015 -50.6406 -62.7549 21.9004 TIMING: 44166000 CPU: 27462.6, 0.00836892/step Wall: 27462.6, 0.00836892/step, 13.5623 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44166000 1858.2062 10315.2703 6870.8214 90.7118 -67745.2311 -627.6648 0.0000 0.0000 21977.9866 -27259.8996 310.5820 -49237.8862 -27086.3671 309.7391 40.4813 62.4885 310678.5629 26.8992 26.8601 PRESSURE: 44166500 -411.651 294.874 -48.4256 294.874 -223.922 -407.821 -48.4256 -407.821 -501.4 GPRESSURE: 44166500 -416.565 228.916 -84.4117 146.1 -198.066 -223.213 -74.1722 -376.896 -494.002 PRESSAVG: 44166500 -55.4286 -8.09721 -19.6028 -8.09721 -12.5724 -28.5718 -19.6028 -28.5718 4.77769 GPRESSAVG: 44166500 -54.0193 -11.3545 -18.0701 -10.4111 -12.6385 -26.8388 -19.5465 -29.268 4.11909 TIMING: 44166500 CPU: 27466.7, 0.00830035/step Wall: 27466.7, 0.00830035/step, 13.45 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44166500 1913.8750 10373.3351 6843.8519 81.7052 -67799.9743 -642.1509 0.0000 0.0000 21912.6599 -27316.6980 309.6589 -49229.3579 -27148.7911 310.5305 -378.9910 -369.5441 311625.9521 -21.0744 -20.8462 LDB: ============= START OF LOAD BALANCING ============== 27470.6 LDB: ============== END OF LOAD BALANCING =============== 27470.6 LDB: =============== DONE WITH MIGRATION ================ 27470.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27471 LDB: Largest compute 143 load 0.039680 is 13.4% of average load 0.297186 LDB: Average compute 0.010244 is 3.4% of average load 0.297186 LDB: TIME 27471 LOAD: AVG 0.297186 MAX 0.322299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27471 LOAD: AVG 0.297186 MAX 0.322299 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27471 LOAD: AVG 0.297186 MAX 0.312665 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27471 LDB: =============== DONE WITH MIGRATION ================ 27471 Info: useSync: 1 useProxySync: 0 PRESSURE: 44167000 -307.309 -84.7001 231.021 -84.7001 280.449 -126.325 231.021 -126.325 125.138 GPRESSURE: 44167000 -93.046 -136.272 237.622 -204.185 183.036 -166.694 200.007 -68.8449 48.1908 PRESSAVG: 44167000 -1.29378 29.6444 -0.461654 29.6444 34.788 -54.3752 -0.461654 -54.3752 -10.448 GPRESSAVG: 44167000 -1.12108 31.5506 0.771469 29.8965 33.2752 -54.2334 -0.470795 -54.7234 -8.99485 TIMING: 44167000 CPU: 27470.9, 0.00837864/step Wall: 27470.9, 0.00837864/step, 13.5757 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44167000 1856.8324 10362.6935 6859.3677 89.5035 -67991.0578 -464.4092 0.0000 0.0000 21951.3614 -27335.7085 310.2058 -49287.0699 -27163.8783 310.6179 32.7591 46.0604 311816.4956 7.6821 7.7198 PRESSURE: 44167500 -468.514 -455.592 291.761 -455.592 -304.879 -247.115 291.761 -247.115 -338.871 GPRESSURE: 44167500 -411.407 -427.414 277.969 -415.281 -271.745 3.2339 270.199 -316.414 -331.919 PRESSAVG: 44167500 -16.3203 -0.00394217 -1.52231 -0.00394218 23.2481 3.93088 -1.52231 3.93088 -8.78685 GPRESSAVG: 44167500 -16.0132 -0.423731 -1.10744 1.13642 24.446 5.20989 -2.28955 4.8437 -9.71371 TIMING: 44167500 CPU: 27475.1, 0.00838414/step Wall: 27475.1, 0.00838414/step, 13.5835 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44167500 1854.8512 10548.2138 6888.8507 75.5859 -67622.4718 -812.4957 0.0000 0.0000 22027.4778 -27039.9882 311.2814 -49067.4660 -26869.5147 310.4197 -370.7548 -338.3569 310752.9469 -0.6197 -0.4270 PRESSURE: 44168000 485.677 59.2219 -179.114 59.2219 254.839 10.2892 -179.114 10.2892 423.914 GPRESSURE: 44168000 519.988 254.17 -257.239 -190.065 320.057 39.0645 71.9652 114.81 375.943 PRESSAVG: 44168000 -61.2702 -88.0185 -19.9634 -88.0185 22.9919 54.9506 -19.9634 54.9506 -17.2365 GPRESSAVG: 44168000 -62.4651 -89.5475 -20.0265 -89.1172 24.7138 55.2935 -20.1994 55.1892 -16.6255 TIMING: 44168000 CPU: 27479.3, 0.00836572/step Wall: 27479.3, 0.00836572/step, 13.5525 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44168000 1879.0573 10484.5993 6818.0570 73.6523 -67728.3794 -594.6054 0.0000 0.0000 22323.9182 -26743.7007 315.4706 -49067.6189 -26573.0286 312.4552 388.1431 405.3291 310458.2978 -18.5049 -18.1256 LDB: ============= START OF LOAD BALANCING ============== 27484 LDB: ============== END OF LOAD BALANCING =============== 27484 LDB: =============== DONE WITH MIGRATION ================ 27484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27484.4 LDB: Largest compute 952 load 0.040636 is 13.6% of average load 0.297704 LDB: Average compute 0.010252 is 3.4% of average load 0.297704 LDB: TIME 27484.4 LOAD: AVG 0.297704 MAX 0.320102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27484.4 LOAD: AVG 0.297704 MAX 0.320102 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27484.4 LOAD: AVG 0.297704 MAX 0.313652 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27484.4 LDB: =============== DONE WITH MIGRATION ================ 27484.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44168500 -101.026 -246.684 84.6948 -246.684 83.2642 41.2086 84.6948 41.2086 366.583 GPRESSURE: 44168500 -9.72286 -182.699 142.668 -142.239 176.456 5.62379 -0.452438 113.584 286.132 PRESSAVG: 44168500 -31.3138 -22.3445 17.2373 -22.3445 29.4648 -41.39 17.2373 -41.39 -12.6325 GPRESSAVG: 44168500 -28.8982 -23.8318 18.1252 -21.9968 29.0787 -41.3375 18.3989 -41.7653 -13.2424 TIMING: 44168500 CPU: 27483.5, 0.00839322/step Wall: 27483.5, 0.00839322/step, 13.5959 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44168500 1827.8092 10411.2551 6867.1113 77.9819 -67828.7208 -550.1542 0.0000 0.0000 21921.2899 -27273.4275 309.7808 -49194.7175 -27101.3573 312.7978 116.2737 150.9550 310127.1874 -4.8272 -4.3540 PRESSURE: 44169000 -335.756 -367.803 56.0328 -367.803 23.6365 91.3744 56.0328 91.3744 301.374 GPRESSURE: 44169000 -355.025 -465.28 128.608 -308.341 145.831 82.5444 -116.972 -82.6922 315.65 PRESSAVG: 44169000 -71.8203 -28.514 25.2183 -28.514 44.6546 -3.26647 25.2183 -3.26647 12.1287 GPRESSAVG: 44169000 -72.3874 -27.9125 26.7653 -31.1375 47.0124 -2.84933 27.9501 -3.14687 11.9189 TIMING: 44169000 CPU: 27487.7, 0.00836843/step Wall: 27487.7, 0.00836843/step, 13.5545 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44169000 1868.9958 10423.8875 6867.7053 81.6222 -67736.7860 -760.1088 0.0000 0.0000 21937.9456 -27316.7385 310.0162 -49254.6840 -27150.2220 310.3938 -3.5818 35.4854 309518.8903 -5.0123 -4.4854 PRESSURE: 44169500 481.366 -114.232 -70.3946 -114.232 -374.947 -40.0787 -70.3946 -40.0787 356.239 GPRESSURE: 44169500 442.035 -5.50311 -76.7472 -13.5173 -121.226 40.6748 166.606 -130.233 214.593 PRESSAVG: 44169500 -11.462 -5.46492 -25.9557 -5.46492 23.8126 -33.1084 -25.9557 -33.1084 25.4401 GPRESSAVG: 44169500 -11.0677 -5.47519 -26.3478 -3.6389 22.6542 -32.9578 -24.825 -34.8985 28.1576 TIMING: 44169500 CPU: 27491.9, 0.0083779/step Wall: 27491.9, 0.0083779/step, 13.5687 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44169500 1881.3796 10352.9184 6859.6569 80.2238 -67809.8969 -673.7769 0.0000 0.0000 22108.2950 -27201.2001 312.4235 -49309.4951 -27028.5215 311.5387 154.2196 178.4672 310100.1689 12.5969 13.2480 LDB: ============= START OF LOAD BALANCING ============== 27497.4 LDB: ============== END OF LOAD BALANCING =============== 27497.4 LDB: =============== DONE WITH MIGRATION ================ 27497.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27497.8 LDB: Largest compute 952 load 0.042641 is 14.3% of average load 0.297776 LDB: Average compute 0.010236 is 3.4% of average load 0.297776 LDB: TIME 27497.8 LOAD: AVG 0.297776 MAX 0.319637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27497.8 LOAD: AVG 0.297776 MAX 0.319637 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27497.8 LOAD: AVG 0.297776 MAX 0.313911 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27497.8 LDB: =============== DONE WITH MIGRATION ================ 27497.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44170000 WRITING COORDINATES TO RESTART FILE AT STEP 44170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44170000 -656.651 -442.601 107.725 -442.601 -60.693 -24.2271 107.725 -24.2271 527.812 GPRESSURE: 44170000 -587.426 -445.572 201.763 -436.157 -55.4078 -117.193 108.217 153.318 487.571 PRESSAVG: 44170000 -2.23585 -4.85753 -12.9614 -4.85753 10.2835 -13.6532 -12.9614 -13.6532 0.890574 GPRESSAVG: 44170000 -1.33263 -7.12217 -14.858 -5.05684 8.86494 -13.837 -13.7015 -13.0443 3.07709 TIMING: 44170000 CPU: 27496.1, 0.00850542/step Wall: 27496.1, 0.00850542/step, 13.774 hours remaining, 3845.406250 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: 44170000 1905.2603 10419.5025 6930.3751 83.8092 -67947.8785 -574.0706 0.0000 0.0000 22061.2710 -27121.7310 311.7590 -49183.0020 -26946.7827 310.9847 -63.1775 -51.7543 310402.2196 2.9794 3.5365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44170000 PRESSURE: 44170500 431.063 128.072 -125.499 128.072 -83.4531 328.894 -125.499 328.894 -136.062 GPRESSURE: 44170500 360.692 20.665 -6.81288 310.747 103.662 413.327 -223.712 184.907 -226.134 PRESSAVG: 44170500 -20.4526 32.4484 39.5753 32.4484 -16.3723 30.8837 39.5753 30.8837 -16.9158 GPRESSAVG: 44170500 -19.2879 31.7397 40.4981 33.1963 -16.23 30.8766 40.3567 29.1327 -19.07 TIMING: 44170500 CPU: 27500.3, 0.00831003/step Wall: 27500.3, 0.00831003/step, 13.4565 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44170500 1873.9688 10389.2611 6828.3559 77.7315 -68060.3471 -451.5063 0.0000 0.0000 22119.2442 -27223.2918 312.5782 -49342.5360 -27052.5797 311.7782 70.5159 79.4067 309551.9517 -17.9136 -18.1960 PRESSURE: 44171000 -170.411 -73.4831 -251.978 -73.4831 430.376 -40.3438 -251.978 -40.3438 534.112 GPRESSURE: 44171000 -178.491 55.5327 -95.8957 108.752 585.71 -56.3018 -201.41 81.5673 452.207 PRESSAVG: 44171000 10.5063 10.9801 35.8568 10.9801 9.45543 6.80768 35.8568 6.80768 -8.83098 GPRESSAVG: 44171000 11.9076 12.784 33.6175 11.2809 10.9913 5.76104 35.8338 8.4122 -10.5297 TIMING: 44171000 CPU: 27504.5, 0.0084491/step Wall: 27504.5, 0.0084491/step, 13.6805 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44171000 1873.9769 10268.3613 6850.8031 84.1681 -67953.3062 -443.2265 0.0000 0.0000 22088.2761 -27230.9472 312.1406 -49319.2232 -27050.3013 310.6561 264.6922 286.4751 310948.8499 3.7102 4.1231 PRESSURE: 44171500 -157.32 -230.457 166.984 -230.457 -124.901 361.648 166.984 361.648 -88.9398 GPRESSURE: 44171500 -90.9206 -257.914 357.187 -162.415 -168.636 248.36 87.9385 344.294 -16.3411 PRESSAVG: 44171500 14.2993 -29.1535 42.1339 -29.1535 24.439 -33.0503 42.1339 -33.0503 -36.0144 GPRESSAVG: 44171500 14.6986 -30.7618 41.0537 -29.4858 24.2353 -31.9284 45.031 -34.03 -36.6071 TIMING: 44171500 CPU: 27508.7, 0.00844751/step Wall: 27508.7, 0.00844751/step, 13.6767 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44171500 1855.1222 10287.1530 6836.9518 88.8751 -67354.1714 -835.6959 0.0000 0.0000 21925.8770 -27195.8883 309.8456 -49121.7653 -27020.3923 310.4016 -123.7203 -91.9660 310558.1959 0.9080 0.7756 LDB: ============= START OF LOAD BALANCING ============== 27511 LDB: ============== END OF LOAD BALANCING =============== 27511 LDB: =============== DONE WITH MIGRATION ================ 27511 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27511.3 LDB: Largest compute 2950 load 0.039432 is 13.3% of average load 0.297147 LDB: Average compute 0.010234 is 3.4% of average load 0.297147 LDB: TIME 27511.3 LOAD: AVG 0.297147 MAX 0.319131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27511.3 LOAD: AVG 0.297147 MAX 0.319131 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27511.3 LOAD: AVG 0.297147 MAX 0.313285 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27511.3 LDB: =============== DONE WITH MIGRATION ================ 27511.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44172000 440.086 -372.989 -89.184 -372.989 427.881 164.427 -89.184 164.427 325.019 GPRESSURE: 44172000 418.918 -300.236 -120.804 -302.543 545.169 187.359 -177.355 -37.4602 335.989 PRESSAVG: 44172000 -49.2646 15.929 65.5589 15.929 33.7311 -42.0991 65.5589 -42.0991 19.4563 GPRESSAVG: 44172000 -49.1439 15.5516 65.7911 14.94 31.6604 -40.8035 66.3139 -42.734 21.1442 TIMING: 44172000 CPU: 27512.9, 0.00838402/step Wall: 27512.9, 0.00838402/step, 13.5728 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44172000 1849.1999 10387.6306 6796.5861 72.1878 -67772.1836 -428.8997 0.0000 0.0000 21953.3730 -27142.1060 310.2342 -49095.4790 -26965.4532 311.0429 397.6619 433.3585 311214.1215 1.3076 1.2203 PRESSURE: 44172500 -197.878 9.31996 135.461 9.31996 343.041 -54.4429 135.461 -54.4429 443.97 GPRESSURE: 44172500 -84.5143 -14.404 157.876 -29.9043 111.139 -131.243 28.1131 -103.171 544.411 PRESSAVG: 44172500 -92.1061 -42.0665 -9.93724 -42.0665 -7.29821 -12.1493 -9.93724 -12.1493 -8.89005 GPRESSAVG: 44172500 -91.5281 -42.5046 -10.2129 -41.1562 -4.70831 -14.1712 -9.29202 -10.2372 -9.47151 TIMING: 44172500 CPU: 27517.1, 0.00834701/step Wall: 27517.1, 0.00834701/step, 13.5117 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44172500 1888.4267 10416.1947 6839.4034 79.3598 -67608.3873 -684.8369 0.0000 0.0000 21881.2490 -27188.5906 309.2150 -49069.8396 -27022.5145 310.4706 196.3777 190.3453 311397.7581 -36.0981 -35.2360 PRESSURE: 44173000 89.8304 223.293 -102.319 223.293 -357.615 -207.867 -102.319 -207.867 -548.066 GPRESSURE: 44173000 47.8284 193.139 -51.0885 194.685 -315.53 -86.8737 -64.107 -63.8357 -455.957 PRESSAVG: 44173000 -9.7777 -18.1939 38.241 -18.1939 49.9464 -20.6998 38.241 -20.6998 -6.61546 GPRESSAVG: 44173000 -10.0397 -20.2671 37.2504 -18.8158 52.2056 -19.519 38.8142 -19.2076 -7.75249 TIMING: 44173000 CPU: 27521.3, 0.00839629/step Wall: 27521.3, 0.00839628/step, 13.5903 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44173000 1865.4856 10324.8668 6877.7352 83.1063 -67586.2860 -800.8592 0.0000 0.0000 21951.3266 -27284.6248 310.2053 -49235.9513 -27120.2036 310.4311 -271.9499 -241.2195 311219.6929 11.1844 11.4711 LDB: ============= START OF LOAD BALANCING ============== 27524.4 LDB: ============== END OF LOAD BALANCING =============== 27524.4 LDB: =============== DONE WITH MIGRATION ================ 27524.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27524.7 LDB: Largest compute 754 load 0.042257 is 14.2% of average load 0.296630 LDB: Average compute 0.010205 is 3.4% of average load 0.296630 LDB: TIME 27524.7 LOAD: AVG 0.29663 MAX 0.318177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27524.7 LOAD: AVG 0.29663 MAX 0.318177 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27524.7 LOAD: AVG 0.29663 MAX 0.312808 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27524.7 LDB: =============== DONE WITH MIGRATION ================ 27524.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44173500 428.094 36.992 -18.2556 36.992 -3.86501 120.843 -18.2556 120.843 508.662 GPRESSURE: 44173500 384.07 48.1595 -14.4474 67.813 203.436 100.993 -124.763 126.788 421.283 PRESSAVG: 44173500 19.6044 -29.9591 2.8148 -29.9591 -20.2706 -12.4737 2.8148 -12.4737 -35.34 GPRESSAVG: 44173500 19.9771 -28.4676 1.44288 -30.5182 -20.9431 -12.5335 4.00838 -12.4759 -35.3329 TIMING: 44173500 CPU: 27525.5, 0.00838007/step Wall: 27525.5, 0.00838007/step, 13.5629 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44173500 1850.4103 10294.5640 6823.8798 85.6647 -67782.8360 -530.6436 0.0000 0.0000 21962.9964 -27295.9643 310.3702 -49258.9607 -27117.0604 310.0847 310.9635 336.2630 312406.1370 -12.0021 -12.0996 PRESSURE: 44174000 111.191 421.748 472.279 421.748 -270.068 177.769 472.279 177.769 -392.022 GPRESSURE: 44174000 64.5704 200.139 491.209 456.293 -206.331 191.188 346.554 133.852 -391.802 PRESSAVG: 44174000 2.29884 -1.66294 43.7791 -1.66294 11.2224 -34.1219 43.7791 -34.1219 -18.4061 GPRESSAVG: 44174000 3.48658 -1.70276 44.696 -2.21292 11.9054 -33.581 44.7147 -34.5393 -18.2171 TIMING: 44174000 CPU: 27529.7, 0.00836839/step Wall: 27529.7, 0.0083684/step, 13.5429 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44174000 1886.0309 10279.4162 6880.8422 78.2692 -67736.7340 -595.0628 0.0000 0.0000 22137.5543 -27069.6840 312.8370 -49207.2383 -26895.9326 311.3849 -183.6334 -177.8542 311612.4478 -1.6283 -0.9417 PRESSURE: 44174500 -216.916 -19.315 78.7578 -19.315 167.26 -329.311 78.7578 -329.311 701.891 GPRESSURE: 44174500 -8.01417 -235.613 81.7274 -84.8181 358.469 -331.437 128.215 -317.202 454.477 PRESSAVG: 44174500 76.8871 -3.85357 -42.2958 -3.85357 -51.8228 41.0952 -42.2958 41.0952 16.8004 GPRESSAVG: 44174500 78.406 -4.97335 -43.0416 -5.51254 -52.6108 42.1391 -40.6949 36.9717 18.0946 TIMING: 44174500 CPU: 27533.9, 0.00839049/step Wall: 27533.9, 0.00839049/step, 13.5774 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44174500 1890.2249 10310.3321 6817.5628 80.4409 -67950.6191 -505.1891 0.0000 0.0000 21975.4174 -27381.8301 310.5457 -49357.2475 -27212.0356 310.4901 217.4114 268.3104 310518.1243 13.9549 14.6299 LDB: ============= START OF LOAD BALANCING ============== 27537.8 LDB: ============== END OF LOAD BALANCING =============== 27537.8 LDB: =============== DONE WITH MIGRATION ================ 27537.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27538.1 LDB: Largest compute 1092 load 0.040812 is 13.8% of average load 0.295696 LDB: Average compute 0.010164 is 3.4% of average load 0.295696 LDB: TIME 27538.1 LOAD: AVG 0.295696 MAX 0.315558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27538.1 LOAD: AVG 0.295696 MAX 0.315558 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27538.1 LOAD: AVG 0.295696 MAX 0.311558 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27538.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27538.1 WRITING COORDINATES TO DCD FILE AT STEP 44175000 WRITING COORDINATES TO RESTART FILE AT STEP 44175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44175000 -106.993 210.693 -69.4479 210.693 172.338 474.016 -69.4479 474.016 141.328 GPRESSURE: 44175000 -193.608 307.376 5.67093 296.182 338.847 613.475 -70.6064 435.414 24.8294 PRESSAVG: 44175000 -8.40907 4.01241 -47.583 4.01241 57.6345 -21.0738 -47.583 -21.0738 16.035 GPRESSAVG: 44175000 -8.50933 3.23928 -47.9933 2.62263 57.5859 -20.6277 -48.8342 -17.2409 15.3718 TIMING: 44175000 CPU: 27538.1, 0.0083923/step Wall: 27538.1, 0.0083923/step, 13.5792 hours remaining, 3845.406250 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: 44175000 1864.7680 10407.6100 6863.6909 71.0914 -67973.1419 -536.6049 0.0000 0.0000 21915.0510 -27387.5354 309.6927 -49302.5865 -27215.0262 309.1812 68.8908 56.6896 311175.1153 21.7535 21.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44175000 PRESSURE: 44175500 324.071 -102.176 -168.344 -102.176 450.84 -230.445 -168.344 -230.445 -240.07 GPRESSURE: 44175500 304.599 -0.60502 -214.986 -72.9266 331.067 -45.6931 -238.587 -227.078 -95.7127 PRESSAVG: 44175500 16.759 -44.3036 -49.4345 -44.3036 -26.1181 -28.658 -49.4345 -28.658 11.46 GPRESSAVG: 44175500 18.3894 -43.0858 -49.9345 -43.0938 -27.682 -29.4126 -48.0528 -29.3344 12.0373 TIMING: 44175500 CPU: 27542.2, 0.00838008/step Wall: 27542.2, 0.00838008/step, 13.5583 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44175500 1857.1399 10304.0959 6833.4595 81.3973 -67890.2694 -634.3534 0.0000 0.0000 21955.9314 -27492.5988 310.2704 -49448.5303 -27318.7994 309.4682 178.2801 179.9844 310975.4770 0.7003 0.9149 PRESSURE: 44176000 -21.4127 5.08505 88.8424 5.08505 127.668 252.669 88.8424 252.669 63.7989 GPRESSURE: 44176000 9.38651 -62.2454 109.296 -78.7858 99.1312 363.694 -67.8867 361.803 119.861 PRESSAVG: 44176000 -36.3953 -77.1078 -18.1264 -77.1078 -41.734 -34.1959 -18.1264 -34.1959 3.17306 GPRESSAVG: 44176000 -36.7518 -75.502 -17.5917 -78.9002 -43.318 -33.5626 -17.23 -32.4306 2.81972 TIMING: 44176000 CPU: 27546.4, 0.00840049/step Wall: 27546.4, 0.00840049/step, 13.5901 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44176000 1893.9999 10311.4028 6867.4896 80.1625 -67836.1751 -438.3910 0.0000 0.0000 21832.0550 -27289.4562 308.5198 -49121.5113 -27114.4549 309.0670 56.6849 76.1264 312550.2178 -24.9854 -25.7500 LDB: ============= START OF LOAD BALANCING ============== 27551.2 LDB: ============== END OF LOAD BALANCING =============== 27551.2 LDB: =============== DONE WITH MIGRATION ================ 27551.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27551.6 LDB: Largest compute 952 load 0.038358 is 13.0% of average load 0.295571 LDB: Average compute 0.010174 is 3.4% of average load 0.295571 LDB: TIME 27551.6 LOAD: AVG 0.295571 MAX 0.323866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27551.6 LOAD: AVG 0.295571 MAX 0.323866 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27551.6 LOAD: AVG 0.295571 MAX 0.311519 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27551.6 LDB: =============== DONE WITH MIGRATION ================ 27551.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44176500 -568.145 -1.52714 135.182 -1.52714 -1236.08 -135.723 135.182 -135.723 -467.123 GPRESSURE: 44176500 -657.727 113.377 151.003 -161.978 -1204.92 -131.064 -85.0008 -199.715 -409.532 PRESSAVG: 44176500 -61.9605 -25.1268 28.8035 -25.1268 11.263 -22.6029 28.8035 -22.6029 -6.10745 GPRESSAVG: 44176500 -61.66 -24.03 28.2353 -25.461 12.4373 -21.9531 29.1995 -24.8039 -6.45357 TIMING: 44176500 CPU: 27550.7, 0.00847578/step Wall: 27550.7, 0.00847578/step, 13.7107 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44176500 1938.4238 10403.3556 6859.3870 81.4432 -67591.7873 -715.4373 0.0000 0.0000 21948.1720 -27076.4431 310.1607 -49024.6150 -26902.6700 310.0149 -757.1172 -757.3920 313215.8023 -18.9350 -18.5587 PRESSURE: 44177000 -122.08 -365.282 1.22592 -365.282 538.362 85.448 1.22592 85.448 94.2445 GPRESSURE: 44177000 -101.875 -398.674 -141.866 -282.678 694.624 -34.1758 35.3835 71.5435 5.30522 PRESSAVG: 44177000 27.6706 -53.7813 39.6329 -53.7813 -46.0678 -31.2278 39.6329 -31.2278 29.242 GPRESSAVG: 44177000 26.0103 -54.8332 38.298 -52.509 -43.1625 -31.8628 39.6662 -30.9503 29.9202 TIMING: 44177000 CPU: 27554.8, 0.00830958/step Wall: 27554.8, 0.00830958/step, 13.4407 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44177000 1887.2929 10416.4565 6786.2041 84.9867 -67801.1647 -504.9032 0.0000 0.0000 21968.3985 -27162.7292 310.4465 -49131.1277 -26988.3034 311.0298 170.1754 199.3513 311721.6236 3.6149 4.2560 PRESSURE: 44177500 -278.693 -430.083 -197.663 -430.083 33.6817 190.917 -197.663 190.917 -96.9576 GPRESSURE: 44177500 -218.587 -86.8582 -246.314 -452.767 207.989 136.426 -132.704 43.8167 -274.304 PRESSAVG: 44177500 -9.62685 -80.574 -14.9019 -80.574 -17.2613 51.3637 -14.9019 51.3637 13.4669 GPRESSAVG: 44177500 -8.22568 -80.9746 -14.3829 -81.344 -17.6435 51.5998 -16.7947 52.6016 13.3725 TIMING: 44177500 CPU: 27559, 0.00840136/step Wall: 27559, 0.00840136/step, 13.588 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44177500 1825.6571 10303.9651 6849.0144 84.1198 -67812.3462 -539.0756 0.0000 0.0000 21908.5940 -27380.0715 309.6014 -49288.6655 -27216.6388 310.3599 -113.9897 -94.9672 312271.4974 -4.4737 -4.1655 LDB: ============= START OF LOAD BALANCING ============== 27564.6 LDB: ============== END OF LOAD BALANCING =============== 27564.6 LDB: =============== DONE WITH MIGRATION ================ 27564.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27565 LDB: Largest compute 754 load 0.041383 is 14.0% of average load 0.295750 LDB: Average compute 0.010191 is 3.4% of average load 0.295750 LDB: TIME 27565 LOAD: AVG 0.29575 MAX 0.322177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27565 LOAD: AVG 0.29575 MAX 0.322177 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27565 LOAD: AVG 0.29575 MAX 0.311877 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27565 LDB: =============== DONE WITH MIGRATION ================ 27565 Info: useSync: 1 useProxySync: 0 PRESSURE: 44178000 131.652 -169.983 450.902 -169.983 -127.071 -548.326 450.902 -548.326 -422.713 GPRESSURE: 44178000 170.174 -194.819 392.583 -241.329 -262.199 -566.916 369.967 -496.259 -241.094 PRESSAVG: 44178000 6.28601 -22.9979 -43.6847 -22.9979 -41.7118 26.0277 -43.6847 26.0277 16.1462 GPRESSAVG: 44178000 4.58876 -21.4 -43.5254 -19.6608 -41.3645 25.7529 -43.6358 28.0616 15.914 TIMING: 44178000 CPU: 27563.2, 0.00842932/step Wall: 27563.2, 0.00842932/step, 13.6321 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44178000 1851.4107 10273.5629 6882.8596 84.3963 -67664.5222 -695.8180 0.0000 0.0000 21927.3290 -27340.7816 309.8662 -49268.1106 -27175.6446 308.9922 -139.3776 -111.0396 311316.2176 -6.4265 -6.9539 PRESSURE: 44178500 -481.681 -251.94 141.746 -251.94 -406.472 -186.679 141.746 -186.679 -209.998 GPRESSURE: 44178500 -471.461 -182.067 99.4252 -306.438 -379.867 -29.7717 245.103 -94.9544 -106.975 PRESSAVG: 44178500 -15.1535 -17.8354 14.463 -17.8354 6.35308 24.8499 14.463 24.8499 -3.72483 GPRESSAVG: 44178500 -13.9264 -16.9232 15.6962 -18.4748 6.64312 27.2778 15.4781 24.0118 -3.35306 TIMING: 44178500 CPU: 27567.4, 0.0083837/step Wall: 27567.4, 0.0083837/step, 13.5571 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44178500 1838.7934 10363.0285 6851.3138 80.5155 -67403.5998 -801.0648 0.0000 0.0000 21939.3554 -27131.6580 310.0361 -49071.0134 -26953.8527 310.3666 -366.0502 -319.4342 312443.2006 -4.1751 -3.5455 PRESSURE: 44179000 522.885 -295.096 27.7561 -295.096 76.2924 -171.429 27.7561 -171.429 -365.658 GPRESSURE: 44179000 529.149 -229.594 128.385 -253.374 163.4 -154.93 56.3446 55.7143 -384.424 PRESSAVG: 44179000 25.8446 -24.2874 12.5693 -24.2874 11.1929 34.0935 12.5693 34.0935 -1.80698 GPRESSAVG: 44179000 25.7397 -21.4292 12.024 -23.0888 11.7104 34.8755 10.3155 33.4255 -2.55601 TIMING: 44179000 CPU: 27571.6, 0.00834946/step Wall: 27571.6, 0.00834946/step, 13.5006 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44179000 1893.6335 10264.2921 6877.5943 69.3970 -67646.0332 -686.2435 0.0000 0.0000 21946.9347 -27280.4252 310.1432 -49227.3599 -27112.8869 310.5340 77.8400 102.7081 310303.3309 11.7435 11.6314 PRESSURE: 44179500 -203.648 -157.266 -75.7767 -157.266 1106.87 -511.336 -75.7767 -511.336 1250.36 GPRESSURE: 44179500 -62.5006 -279.725 76.1199 -52.8921 1073.27 -592.865 -64.4912 -366.424 1149.23 PRESSAVG: 44179500 59.5016 31.8452 51.9429 31.8452 0.0344278 -24.923 51.9429 -24.923 14.108 GPRESSAVG: 44179500 60.3758 31.1175 53.1033 31.25 -1.11422 -25.9318 50.6311 -23.3106 13.3384 TIMING: 44179500 CPU: 27575.8, 0.00842925/step Wall: 27575.8, 0.00842925/step, 13.6285 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44179500 1835.8507 10389.7559 6886.1014 92.9819 -67826.0141 -509.4776 0.0000 0.0000 22159.4759 -26971.3259 313.1467 -49130.8017 -26795.0604 311.2187 717.8613 720.0004 310303.0142 24.5480 24.2000 LDB: ============= START OF LOAD BALANCING ============== 27578.1 LDB: ============== END OF LOAD BALANCING =============== 27578.1 LDB: =============== DONE WITH MIGRATION ================ 27578.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27578.4 LDB: Largest compute 952 load 0.040585 is 13.7% of average load 0.296746 LDB: Average compute 0.010205 is 3.4% of average load 0.296746 LDB: TIME 27578.4 LOAD: AVG 0.296746 MAX 0.325822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27578.4 LOAD: AVG 0.296746 MAX 0.325822 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27578.4 LOAD: AVG 0.296746 MAX 0.312765 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27578.4 LDB: =============== DONE WITH MIGRATION ================ 27578.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44180000 WRITING COORDINATES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44180000 -793.957 139.428 -17.3158 139.428 -458.338 -7.58728 -17.3158 -7.58728 -223.466 GPRESSURE: 44180000 -635.119 188.186 -69.4669 340.589 -583.471 40.8101 28.7699 -111.022 -175.758 PRESSAVG: 44180000 7.42939 12.1734 100.206 12.1734 24.6929 20.3539 100.206 20.3539 -16.0502 GPRESSAVG: 44180000 7.66076 11.8739 99.1836 11.772 25.1824 18.1235 100.016 18.8541 -14.0831 TIMING: 44180000 CPU: 27580, 0.00841991/step Wall: 27580, 0.00841991/step, 13.6122 hours remaining, 3845.406250 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: 44180000 1891.8385 10507.9316 6836.3919 109.4191 -67802.2013 -603.4750 0.0000 0.0000 22051.2951 -27008.8001 311.6180 -49060.0952 -26823.8548 311.5381 -491.9202 -464.7829 312559.3952 5.3574 6.2533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44180000 PRESSURE: 44180500 33.0542 -348.128 283.036 -348.128 314.402 13.1688 283.036 13.1688 -337.698 GPRESSURE: 44180500 126.052 -335.986 277.995 -375.811 271.982 108.467 155.276 -32.1373 -370.543 PRESSAVG: 44180500 -4.55528 30.9003 -31.1293 30.9003 46.5057 16.624 -31.1293 16.624 12.1872 GPRESSAVG: 44180500 -3.92526 30.4775 -30.729 29.703 46.8276 17.5966 -31.1847 14.862 10.9354 TIMING: 44180500 CPU: 27584.2, 0.0083904/step Wall: 27584.2, 0.0083904/step, 13.5633 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44180500 1886.0875 10404.2803 6864.8417 78.7935 -67991.0814 -453.0556 0.0000 0.0000 21991.1409 -27218.9931 310.7679 -49210.1341 -27044.2349 310.7602 3.2526 9.1636 311868.4967 18.0459 17.9459 PRESSURE: 44181000 -403.837 474.195 -167.257 474.195 -154.29 -54.3448 -167.257 -54.3448 84.6763 GPRESSURE: 44181000 -267.323 398.108 -149.6 583.359 -202.401 -80.9486 -31.6902 -149.155 -98.1791 PRESSAVG: 44181000 -8.30349 -11.4078 82.3488 -11.4078 57.8795 -10.6223 82.3488 -10.6223 7.69341 GPRESSAVG: 44181000 -5.96594 -11.0826 82.5147 -9.83431 58.3181 -10.8906 80.1181 -12.1176 7.09215 TIMING: 44181000 CPU: 27588.4, 0.00831868/step Wall: 27588.4, 0.00831868/step, 13.4462 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44181000 1938.2382 10266.2833 6849.2185 86.8329 -67776.7382 -633.5127 0.0000 0.0000 21950.0732 -27319.6050 310.1876 -49269.6782 -27150.2442 310.7344 -157.8169 -189.3009 312072.8224 19.0898 19.8148 LDB: ============= START OF LOAD BALANCING ============== 27591.5 LDB: ============== END OF LOAD BALANCING =============== 27591.5 LDB: =============== DONE WITH MIGRATION ================ 27591.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27591.8 LDB: Largest compute 952 load 0.044770 is 15.1% of average load 0.296629 LDB: Average compute 0.010191 is 3.4% of average load 0.296629 LDB: TIME 27591.8 LOAD: AVG 0.296629 MAX 0.317825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27591.8 LOAD: AVG 0.296629 MAX 0.317825 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27591.8 LOAD: AVG 0.296629 MAX 0.312698 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27591.8 LDB: =============== DONE WITH MIGRATION ================ 27591.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44181500 436.021 145.312 -27.9815 145.312 108.102 -52.5772 -27.9815 -52.5772 198.678 GPRESSURE: 44181500 589.394 125.55 -43.6045 216.969 231.228 20.5472 -24.6682 -69.2451 -75.6016 PRESSAVG: 44181500 42.6779 66.5719 39.1838 66.5719 -65.7598 -31.3865 39.1838 -31.3865 3.43944 GPRESSAVG: 44181500 43.1954 68.0842 41.5398 66.1338 -65.0649 -31.6604 39.7975 -31.6987 4.055 TIMING: 44181500 CPU: 27592.6, 0.00837613/step Wall: 27592.6, 0.00837613/step, 13.5379 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44181500 1811.4513 10338.6820 6842.1892 93.3353 -67898.2965 -736.0411 0.0000 0.0000 21946.2447 -27602.4352 310.1335 -49548.6799 -27425.4611 308.8244 247.6006 248.3401 309769.4185 -6.5475 -5.9382 PRESSURE: 44182000 188.995 -59.2633 -152.018 -59.2633 -194.96 -131.017 -152.018 -131.017 7.05892 GPRESSURE: 44182000 134.341 -62.0122 -301.451 -203.818 -50.8766 116.863 -150.108 -375.498 -77.5606 PRESSAVG: 44182000 52.3513 30.3011 -11.935 30.3011 -53.8481 1.66822 -11.935 1.66822 2.38139 GPRESSAVG: 44182000 52.9736 29.1156 -15.1167 29.6591 -52.6807 -0.250443 -10.6712 2.20144 1.69187 TIMING: 44182000 CPU: 27596.8, 0.00837586/step Wall: 27596.8, 0.00837586/step, 13.5363 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44182000 1848.9194 10360.7156 6808.4072 71.3196 -67610.2295 -872.3400 0.0000 0.0000 21987.7838 -27405.4240 310.7205 -49393.2078 -27236.2446 309.5811 0.3645 1.9679 309634.2329 0.2949 0.6616 PRESSURE: 44182500 91.0965 -12.6036 12.3129 -12.6036 141.215 -192.22 12.3129 -192.22 -332.559 GPRESSURE: 44182500 175.721 116.648 62.3471 155.525 44.8776 -132.562 -19.1175 -415.279 -191.292 PRESSAVG: 44182500 50.8621 16.6594 -27.2013 16.6594 33.8449 8.45991 -27.2013 8.45991 25.8879 GPRESSAVG: 44182500 49.3801 16.0205 -25.6241 18.9226 35.3609 9.05669 -26.4854 9.9249 27.1772 TIMING: 44182500 CPU: 27601, 0.00841445/step Wall: 27601, 0.00841445/step, 13.5975 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44182500 1847.5108 10395.4054 6755.8494 90.6702 -67973.2059 -453.2410 0.0000 0.0000 21891.3445 -27445.6665 309.3576 -49337.0111 -27267.7294 309.6182 -33.4157 9.7686 309716.2004 36.8650 37.3061 LDB: ============= START OF LOAD BALANCING ============== 27604.9 LDB: ============== END OF LOAD BALANCING =============== 27604.9 LDB: =============== DONE WITH MIGRATION ================ 27604.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27605.2 LDB: Largest compute 952 load 0.045572 is 15.3% of average load 0.297862 LDB: Average compute 0.010218 is 3.4% of average load 0.297862 LDB: TIME 27605.2 LOAD: AVG 0.297862 MAX 0.320657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27605.2 LOAD: AVG 0.297862 MAX 0.320657 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27605.2 LOAD: AVG 0.297862 MAX 0.313977 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27605.2 LDB: =============== DONE WITH MIGRATION ================ 27605.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44183000 -346.432 -93.5213 334 -93.5213 -368.181 -27.2557 334 -27.2557 -99.3456 GPRESSURE: 44183000 -283.388 -122.836 458.942 -65.1614 -260.247 -35.9046 73.0171 164.694 -235.377 PRESSAVG: 44183000 44.8049 46.9221 0.886717 46.9221 -16.527 43.1323 0.886717 43.1323 27.703 GPRESSAVG: 44183000 43.6906 46.6153 1.78011 46.7164 -16.197 40.4659 -1.33036 42.567 26.5375 TIMING: 44183000 CPU: 27605.2, 0.00842358/step Wall: 27605.2, 0.00842358/step, 13.6111 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44183000 1851.3150 10377.8324 6786.7219 88.9864 -67613.7500 -782.9334 0.0000 0.0000 21786.9122 -27504.9157 307.8819 -49291.8279 -27331.6492 309.5549 -271.3196 -259.6706 311404.5442 18.6603 18.0104 PRESSURE: 44183500 214.464 -312.81 -185.885 -312.81 -366.288 343.805 -185.885 343.805 70.8056 GPRESSURE: 44183500 159.978 -372.372 -240.048 -322.985 -211.87 217.042 -224.533 336.779 63.3312 PRESSAVG: 44183500 41.8662 18.1101 -15.5244 18.1101 -30.0205 15.2823 -15.5244 15.2823 -27.5143 GPRESSAVG: 44183500 42.1405 17.9332 -15.563 18.1851 -32.3321 13.8209 -15.4492 15.8978 -27.6741 TIMING: 44183500 CPU: 27609.4, 0.00838532/step Wall: 27609.4, 0.00838532/step, 13.5481 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44183500 1892.1461 10400.8087 6856.4271 84.8397 -67653.7394 -715.6435 0.0000 0.0000 21873.8541 -27261.3073 309.1105 -49135.1614 -27090.4814 310.0805 -27.0063 3.8132 311817.1964 -5.2229 -5.9552 PRESSURE: 44184000 237.946 -126.676 -414.86 -126.676 48.9565 -352.749 -414.86 -352.749 742.591 GPRESSURE: 44184000 277.527 -185.324 -358.432 -132.912 138.213 -223.504 -453.868 -245.979 728.925 PRESSAVG: 44184000 11.5582 10.2632 -33.6546 10.2632 -22.4204 38.28 -33.6546 38.28 18.4868 GPRESSAVG: 44184000 11.5875 9.60652 -35.3475 11.1489 -22.92 40.9982 -32.7676 36.3719 19.5882 TIMING: 44184000 CPU: 27613.6, 0.00839058/step Wall: 27613.6, 0.00839058/step, 13.5554 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44184000 1850.1705 10433.1719 6835.7362 95.1511 -67692.8687 -570.4225 0.0000 0.0000 22055.2899 -26993.7717 311.6744 -49049.0615 -26815.9607 311.1676 343.1645 381.5548 312657.7763 2.5416 2.7519 LDB: ============= START OF LOAD BALANCING ============== 27618.3 LDB: ============== END OF LOAD BALANCING =============== 27618.3 LDB: =============== DONE WITH MIGRATION ================ 27618.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27618.7 LDB: Largest compute 952 load 0.042361 is 14.2% of average load 0.297291 LDB: Average compute 0.010234 is 3.4% of average load 0.297291 LDB: TIME 27618.7 LOAD: AVG 0.297291 MAX 0.323656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27618.7 LOAD: AVG 0.297291 MAX 0.323656 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27618.7 LOAD: AVG 0.297291 MAX 0.313423 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27618.7 LDB: =============== DONE WITH MIGRATION ================ 27618.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44184500 103.191 -209.533 -33.0773 -209.533 14.8826 -369.103 -33.0773 -369.103 -88.8324 GPRESSURE: 44184500 315.605 -111.12 36.3512 -94.6407 -271.336 -334.319 39.5937 -225.303 7.94186 PRESSAVG: 44184500 -9.77515 -23.1374 -101.585 -23.1374 -56.4455 42.6057 -101.585 42.6057 -0.564112 GPRESSAVG: 44184500 -8.97934 -21.3883 -103.42 -21.9018 -59.0865 42.5107 -102.835 42.4494 1.00138 TIMING: 44184500 CPU: 27617.8, 0.00840887/step Wall: 27617.8, 0.00840887/step, 13.5838 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44184500 1825.6250 10326.6559 6869.4730 79.8020 -67693.0718 -689.4817 0.0000 0.0000 21893.2730 -27387.7246 309.3849 -49280.9976 -27213.1096 311.3457 9.7472 17.4036 310456.0183 -22.2616 -22.3548 WRITING COORDINATES TO DCD FILE AT STEP 44185000 WRITING COORDINATES TO RESTART FILE AT STEP 44185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44185000 -94.1056 47.0429 -33.6796 47.0429 248.285 7.07256 -33.6796 7.07256 -343.034 GPRESSURE: 44185000 -122.031 59.7794 114.864 144.093 225.728 -79.6035 -143.401 172.926 -280.752 PRESSAVG: 44185000 53.9108 57.6286 -52.5808 57.6286 -93.8749 66.6135 -52.5808 66.6135 -19.2818 GPRESSAVG: 44185000 52.5002 57.0019 -55.208 56.3633 -92.7189 66.079 -52.2078 67.2196 -19.4877 TIMING: 44185000 CPU: 27622.1, 0.00860407/step Wall: 27622.1, 0.00860407/step, 13.898 hours remaining, 3845.406250 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: 44185000 1858.9543 10301.4485 6830.3409 87.0444 -67782.2814 -584.6109 0.0000 0.0000 21800.2785 -27488.8256 308.0707 -49289.1042 -27322.6087 309.6489 -62.9514 -59.0185 309905.8419 -19.7486 -19.9021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44185000 PRESSURE: 44185500 198.415 -63.7656 -585.732 -63.7656 -220.594 -286.05 -585.732 -286.05 188.799 GPRESSURE: 44185500 66.485 93.8215 -308.418 -102.977 -178.954 -280.688 -408.744 -300.941 325.281 PRESSAVG: 44185500 20.2575 69.8283 -34.937 69.8283 9.52696 25.9315 -34.937 25.9315 41.8784 GPRESSAVG: 44185500 20.5534 74.2524 -35.3119 68.7048 7.93808 26.8717 -32.9061 25.2357 43.6684 TIMING: 44185500 CPU: 27626.3, 0.00834777/step Wall: 27626.3, 0.00834777/step, 13.4828 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44185500 1854.0138 10441.8313 6856.6409 73.7204 -67833.2543 -569.7433 0.0000 0.0000 21883.0654 -27293.7258 309.2406 -49176.7912 -27125.0196 309.0945 55.5399 70.9372 310004.4477 23.8876 24.0533 LDB: ============= START OF LOAD BALANCING ============== 27631.9 LDB: ============== END OF LOAD BALANCING =============== 27631.9 LDB: =============== DONE WITH MIGRATION ================ 27631.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27632.2 LDB: Largest compute 952 load 0.043744 is 14.7% of average load 0.296795 LDB: Average compute 0.010218 is 3.4% of average load 0.296795 LDB: TIME 27632.2 LOAD: AVG 0.296795 MAX 0.320762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27632.2 LOAD: AVG 0.296795 MAX 0.320762 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27632.2 LOAD: AVG 0.296795 MAX 0.312369 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27632.2 LDB: =============== DONE WITH MIGRATION ================ 27632.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44186000 -460.999 185.225 367.223 185.225 421.082 -39.8867 367.223 -39.8867 -267.774 GPRESSURE: 44186000 -248.353 182.263 442.028 371.591 390.193 -65.6803 155.866 40.6175 -325.392 PRESSAVG: 44186000 22.8069 85.0408 16.2195 85.0408 34.0626 40.6001 16.2195 40.6001 -18.5768 GPRESSAVG: 44186000 23.2964 82.7942 16.0337 85.8868 35.2697 41.142 15.1219 44.5421 -19.393 TIMING: 44186000 CPU: 27630.5, 0.00842043/step Wall: 27630.5, 0.00842043/step, 13.599 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44186000 1850.3931 10345.1410 6828.0291 84.9361 -67861.4306 -616.6237 0.0000 0.0000 22036.1528 -27333.4022 311.4040 -49369.5550 -27167.2285 309.9041 -102.5637 -61.1841 310143.0895 12.7642 13.0577 PRESSURE: 44186500 -803.286 108.907 -186.192 108.907 109.102 200.73 -186.192 200.73 -603.185 GPRESSURE: 44186500 -597.129 147.2 -404.399 -99.6196 -27.2948 186.544 -270.951 197.469 -620.492 PRESSAVG: 44186500 12.0086 27.3678 -58.5989 27.3678 -28.0344 100.283 -58.5989 100.283 18.4958 GPRESSAVG: 44186500 13.9025 28.1169 -62.2377 27.6584 -26.7686 99.9115 -57.4924 98.8548 18.9509 TIMING: 44186500 CPU: 27634.6, 0.00830615/step Wall: 27634.6, 0.00830614/step, 13.4133 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44186500 1912.8812 10343.2973 6869.7284 78.1358 -67795.6104 -673.6542 0.0000 0.0000 21960.9471 -27304.2749 310.3412 -49265.2219 -27134.9563 309.8732 -432.4566 -414.9719 310681.1738 0.8234 2.0283 PRESSURE: 44187000 148.327 -57.5608 280.351 -57.5608 -269.445 40.2177 280.351 40.2177 -62.6357 GPRESSURE: 44187000 278.978 -0.664994 203.404 -54.1285 -212.916 65.6192 227.815 -74.497 -236.87 PRESSAVG: 44187000 42.3264 14.7542 -71.7964 14.7542 -7.37846 32.6484 -71.7964 32.6484 -15.3938 GPRESSAVG: 44187000 42.2263 17.3868 -70.2743 14.4262 -7.70336 33.761 -72.4278 32.8735 -15.9709 TIMING: 44187000 CPU: 27638.8, 0.00832729/step Wall: 27638.8, 0.00832729/step, 13.4463 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44187000 1858.7462 10316.4151 6857.0416 79.6298 -67544.1932 -689.9101 0.0000 0.0000 21929.1450 -27193.1256 309.8918 -49122.2706 -27023.0063 310.4223 -61.2510 -56.9361 313254.8878 6.5181 6.1840 PRESSURE: 44187500 -98.5116 -29.5412 -171.577 -29.5412 294.725 -335.177 -171.577 -335.177 359.118 GPRESSURE: 44187500 162.896 107.938 -163.303 -101.88 213.277 -202.998 -53.6784 -250.748 240.096 PRESSAVG: 44187500 31.5075 26.3482 9.00674 26.3482 -63.5471 63.2944 9.00674 63.2944 -15.1908 GPRESSAVG: 44187500 32.4066 27.7536 9.51907 25.947 -61.4222 63.5366 10.2494 64.4272 -14.7744 TIMING: 44187500 CPU: 27643, 0.0083346/step Wall: 27643, 0.0083346/step, 13.4569 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44187500 1872.5827 10399.4041 6798.0943 72.6825 -67844.2930 -461.0491 0.0000 0.0000 21861.1438 -27301.4347 308.9309 -49162.5785 -27143.5353 310.3527 185.1103 205.4230 312147.8905 -15.7435 -14.5966 LDB: ============= START OF LOAD BALANCING ============== 27645.2 LDB: ============== END OF LOAD BALANCING =============== 27645.2 LDB: =============== DONE WITH MIGRATION ================ 27645.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27645.5 LDB: Largest compute 952 load 0.041197 is 13.9% of average load 0.296688 LDB: Average compute 0.010189 is 3.4% of average load 0.296688 LDB: TIME 27645.5 LOAD: AVG 0.296688 MAX 0.318337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27645.5 LOAD: AVG 0.296688 MAX 0.318337 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27645.5 LOAD: AVG 0.296688 MAX 0.312945 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27645.5 LDB: =============== DONE WITH MIGRATION ================ 27645.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44188000 573.108 -183.118 304.475 -183.118 -181.638 220.586 304.475 220.586 149.101 GPRESSURE: 44188000 567.336 -61.1465 212.62 -307.997 -154.493 147.816 511.658 81.4655 147.263 PRESSAVG: 44188000 58.5287 -38.8508 -7.1961 -38.8508 -22.5103 71.2294 -7.1961 71.2294 -20.8414 GPRESSAVG: 44188000 58.6186 -39.1544 -7.06375 -34.1578 -23.5611 70.8753 -6.16404 70.3083 -19.9891 TIMING: 44188000 CPU: 27647.1, 0.0083486/step Wall: 27647.1, 0.0083486/step, 13.4783 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44188000 1933.1206 10539.9976 6809.7387 86.1916 -67376.5075 -800.3665 0.0000 0.0000 22115.8992 -26691.9263 312.5309 -48807.8254 -26518.0693 311.3942 180.1901 186.7023 311337.4033 5.0590 5.0228 PRESSURE: 44188500 597.501 -40.0598 -381.047 -40.0598 152.223 326.166 -381.047 326.166 278.968 GPRESSURE: 44188500 611.795 -181.256 -260.32 42.4596 92.9811 315.43 -242.939 432.69 319.752 PRESSAVG: 44188500 -6.30626 56.7829 24.2871 56.7829 18.9783 -10.1414 24.2871 -10.1414 15.9115 GPRESSAVG: 44188500 -6.18466 54.7571 26.2193 53.5127 19.4881 -9.59943 23.7694 -8.61271 16.2243 TIMING: 44188500 CPU: 27651.3, 0.00837048/step Wall: 27651.3, 0.00837048/step, 13.5125 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44188500 1853.5658 10447.2366 6837.4711 64.0701 -67776.5757 -578.1462 0.0000 0.0000 22050.3108 -27102.0674 311.6041 -49152.3782 -26929.9521 312.2628 342.8972 341.5094 311658.3771 9.5278 9.8426 PRESSURE: 44189000 -658.221 -299.437 63.25 -299.437 -542.322 -152.01 63.25 -152.01 -673.709 GPRESSURE: 44189000 -726.672 -355.09 -142.812 -321.847 -488.99 -175.127 107.317 -99.4467 -633.67 PRESSAVG: 44189000 -21.6546 7.63202 -15.1555 7.63202 18.4935 34.0567 -15.1555 34.0567 -27.7376 GPRESSAVG: 44189000 -20.9428 8.17739 -13.6695 7.67744 18.7319 36.0509 -13.512 32.0428 -25.2869 TIMING: 44189000 CPU: 27655.5, 0.0083745/step Wall: 27655.5, 0.0083745/step, 13.5178 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44189000 1948.9845 10349.0758 6803.3785 86.5920 -67615.1205 -564.4822 0.0000 0.0000 21843.3576 -27148.2143 308.6795 -48991.5719 -26986.5604 310.7609 -624.7507 -616.4439 313011.8989 -10.2996 -9.1659 LDB: ============= START OF LOAD BALANCING ============== 27658.6 LDB: ============== END OF LOAD BALANCING =============== 27658.6 LDB: =============== DONE WITH MIGRATION ================ 27658.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27658.9 LDB: Largest compute 952 load 0.041397 is 14.0% of average load 0.296556 LDB: Average compute 0.010177 is 3.4% of average load 0.296556 LDB: TIME 27658.9 LOAD: AVG 0.296556 MAX 0.321157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27658.9 LOAD: AVG 0.296556 MAX 0.321157 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27658.9 LOAD: AVG 0.296556 MAX 0.312792 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27658.9 LDB: =============== DONE WITH MIGRATION ================ 27658.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44189500 -278.967 -73.023 254.691 -73.023 22.9796 -307.656 254.691 -307.656 -58.8439 GPRESSURE: 44189500 -340.249 -90.3835 332.288 53.6128 93.1593 -274.118 273.217 -207.032 -45.6106 PRESSAVG: 44189500 105.91 -15.0623 -38.6727 -15.0623 -94.2849 62.2448 -38.6727 62.2448 35.6019 GPRESSAVG: 44189500 109.722 -13.3745 -39.6732 -13.9979 -93.4817 64.6573 -39.5563 62.8481 34.7602 TIMING: 44189500 CPU: 27659.7, 0.00836969/step Wall: 27659.7, 0.00836969/step, 13.5089 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44189500 1860.2621 10350.2772 6907.1107 81.9152 -67771.7859 -611.8351 0.0000 0.0000 21901.4073 -27282.6486 309.4998 -49184.0558 -27111.1553 310.0486 -104.9439 -97.5667 312548.1235 15.7422 17.0001 WRITING COORDINATES TO DCD FILE AT STEP 44190000 WRITING COORDINATES TO RESTART FILE AT STEP 44190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44190000 -336.5 -148.297 -280.25 -148.297 -1131.48 257.378 -280.25 257.378 136.633 GPRESSURE: 44190000 -356.095 -46.8618 -210.046 -128.986 -1035.3 210.747 -405.278 213.48 124.459 PRESSAVG: 44190000 44.2064 39.4103 -38.4316 39.4103 -91.8717 2.52837 -38.4316 2.52837 -15.8856 GPRESSAVG: 44190000 45.1747 38.7036 -39.4849 37.3284 -92.5472 0.0646451 -39.2137 1.664 -16.2292 TIMING: 44190000 CPU: 27663.9, 0.00836609/step Wall: 27663.9, 0.00836609/step, 13.5019 hours remaining, 3845.406250 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: 44190000 1882.3577 10329.9888 6834.2782 73.2368 -67360.0031 -788.9324 0.0000 0.0000 22030.4905 -26998.5835 311.3240 -49029.0739 -26812.5696 310.4835 -443.7823 -422.3126 312376.3730 -21.1836 -21.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44190000 WRITING VELOCITIES TO RESTART FILE AT STEP 44190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44190500 -440.412 -118.999 4.01551 -118.999 58.9592 -203.294 4.01551 -203.294 -159.883 GPRESSURE: 44190500 -399.14 21.44 -1.08892 -236.08 -51.8488 24.4232 93.193 -329.273 -92.5465 PRESSAVG: 44190500 72.5833 33.3449 -29.1298 33.3449 9.65866 28.8424 -29.1298 28.8424 1.97596 GPRESSAVG: 44190500 73.0538 32.024 -27.1491 34.3351 8.45518 31.8814 -27.8762 28.0257 2.95442 TIMING: 44190500 CPU: 27668.1, 0.00840845/step Wall: 27668.1, 0.00840845/step, 13.5691 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44190500 1914.5479 10484.1815 6869.9133 85.4220 -67683.0081 -680.4258 0.0000 0.0000 21993.0346 -27016.3345 310.7947 -49009.3691 -26842.1013 311.3956 -180.4450 -181.1785 311450.2536 28.0727 28.1545 LDB: ============= START OF LOAD BALANCING ============== 27672 LDB: ============== END OF LOAD BALANCING =============== 27672 LDB: =============== DONE WITH MIGRATION ================ 27672 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27672.3 LDB: Largest compute 952 load 0.040658 is 13.7% of average load 0.296816 LDB: Average compute 0.010214 is 3.4% of average load 0.296816 LDB: TIME 27672.3 LOAD: AVG 0.296816 MAX 0.322552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27672.3 LOAD: AVG 0.296816 MAX 0.322552 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27672.3 LOAD: AVG 0.296816 MAX 0.312461 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27672.4 LDB: =============== DONE WITH MIGRATION ================ 27672.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44191000 130.299 216.965 -100.013 216.965 -127.188 -462.724 -100.013 -462.724 -538.072 GPRESSURE: 44191000 160.651 265.534 10.6684 232.354 -199.023 -409.594 -30.1017 -478.686 -438.816 PRESSAVG: 44191000 16.7518 42.5923 -52.8454 42.5923 50.8396 2.96313 -52.8454 2.96313 -32.5644 GPRESSAVG: 44191000 19.3455 43.0192 -50.5841 41.4735 49.4282 2.24896 -55.8223 2.68445 -32.4517 TIMING: 44191000 CPU: 27672.3, 0.00846917/step Wall: 27672.3, 0.00846916/step, 13.6659 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44191000 1872.9069 10454.4493 6815.6633 79.2318 -67741.4573 -508.0777 0.0000 0.0000 22220.1742 -26807.1096 314.0045 -49027.2838 -26635.8835 311.5565 -178.3203 -159.0626 313016.0126 11.6757 12.1073 PRESSURE: 44191500 352.737 -178.647 -80.2162 -178.647 75.2318 -98.1159 -80.2162 -98.1159 -120.611 GPRESSURE: 44191500 269.713 -71.7272 113.845 -198.242 102.023 -106 -95.9512 -305.41 -45.5447 PRESSAVG: 44191500 82.4281 -0.474098 14.4869 -0.474098 -25.0107 -21.1591 14.4869 -21.1591 -0.00814299 GPRESSAVG: 44191500 80.6635 -1.81767 12.3598 -2.14591 -25.4842 -21.2149 17.1531 -20.7336 -1.92475 TIMING: 44191500 CPU: 27676.5, 0.00837211/step Wall: 27676.5, 0.00837211/step, 13.5082 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44191500 1883.4187 10403.8959 6809.2624 85.0556 -67719.3521 -539.7375 0.0000 0.0000 22002.3611 -27075.0958 310.9265 -49077.4569 -26899.3918 311.8255 102.4525 108.7305 311789.9191 19.1364 17.7515 PRESSURE: 44192000 196.2 -23.0023 45.9318 -23.0023 -27.228 -168.489 45.9318 -168.489 -203.823 GPRESSURE: 44192000 215.556 140.145 57.6875 -78.5207 -34.684 -255.952 -18.6597 -309.617 -165.961 PRESSAVG: 44192000 47.0841 8.6772 -12.6006 8.6772 -81.5015 -38.0547 -12.6006 -38.0547 0.201893 GPRESSAVG: 44192000 48.4519 8.10203 -13.185 9.68274 -80.5478 -40.2932 -15.6612 -38.9843 -1.02149 TIMING: 44192000 CPU: 27680.7, 0.00839144/step Wall: 27680.7, 0.00839144/step, 13.5382 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44192000 1882.0705 10322.7774 6909.6149 80.1197 -67801.4192 -670.4531 0.0000 0.0000 21866.4096 -27410.8802 309.0053 -49277.2898 -27235.1114 309.9471 -11.6170 4.9705 311487.5215 -11.4052 -11.0391 LDB: ============= START OF LOAD BALANCING ============== 27685.4 LDB: ============== END OF LOAD BALANCING =============== 27685.4 LDB: =============== DONE WITH MIGRATION ================ 27685.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27685.8 LDB: Largest compute 952 load 0.041222 is 13.9% of average load 0.297339 LDB: Average compute 0.010232 is 3.4% of average load 0.297339 LDB: TIME 27685.8 LOAD: AVG 0.297339 MAX 0.31635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27685.8 LOAD: AVG 0.297339 MAX 0.31635 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27685.8 LOAD: AVG 0.297339 MAX 0.313256 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27685.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27685.8 PRESSURE: 44192500 -104.723 14.5825 298.927 14.5825 -117.264 -6.79797 298.927 -6.79797 -384.101 GPRESSURE: 44192500 -24.2314 -235.965 186.489 -215.664 -138.188 127.644 388.756 -160.646 -324.566 PRESSAVG: 44192500 28.325 -25.9934 35.746 -25.9934 8.97158 -58.5195 35.746 -58.5195 15.2975 GPRESSAVG: 44192500 28.2448 -26.4614 36.1973 -26.6744 8.29373 -57.4826 35.2593 -60.1102 16.2423 TIMING: 44192500 CPU: 27684.9, 0.00838411/step Wall: 27684.9, 0.00838411/step, 13.5252 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44192500 1856.7738 10328.1897 6858.5002 82.5536 -68018.8295 -544.6061 0.0000 0.0000 22068.4413 -27368.9771 311.8603 -49437.4183 -27184.9530 309.8701 -202.0291 -162.3288 310516.9158 17.5314 17.5936 PRESSURE: 44193000 408.475 85.7302 11.1412 85.7302 -879.006 87.3281 11.1412 87.3281 361.562 GPRESSURE: 44193000 317.304 -122.457 158.165 90.3024 -764.076 329.341 56.5413 -165.698 367.952 PRESSAVG: 44193000 51.4395 -18.7415 7.6307 -18.7415 -20.9794 -74.2092 7.6307 -74.2092 -11.1269 GPRESSAVG: 44193000 51.4602 -17.973 7.07788 -16.9171 -19.3048 -73.0541 7.33177 -72.8934 -10.7701 TIMING: 44193000 CPU: 27689.1, 0.00836294/step Wall: 27689.1, 0.00836294/step, 13.4899 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44193000 1861.7587 10399.3610 6880.4411 89.6602 -67899.3650 -415.1756 0.0000 0.0000 21823.4819 -27259.8377 308.3986 -49083.3197 -27090.2490 309.2974 -36.3232 -26.2736 311752.5242 6.4444 7.1284 PRESSURE: 44193500 -94.5493 104.259 -126.792 104.259 -38.8573 -203.209 -126.792 -203.209 -76.5235 GPRESSURE: 44193500 44.1204 75.7446 -179.579 32.8523 -109.75 -277.062 -135.11 -149.293 -98.5951 PRESSAVG: 44193500 33.8116 29.4908 -54.2254 29.4908 -24.1707 3.98316 -54.2254 3.98316 35.3002 GPRESSAVG: 44193500 34.3637 28.4675 -53.162 31.0602 -23.3634 3.30164 -53.9001 3.20789 35.091 TIMING: 44193500 CPU: 27693.3, 0.00841909/step Wall: 27693.3, 0.00841909/step, 13.5793 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44193500 1912.5083 10288.9221 6809.8589 91.1627 -67852.6103 -571.1557 0.0000 0.0000 21873.3810 -27447.9329 309.1038 -49321.3139 -27275.7854 309.9538 -69.9767 -54.7416 311720.0375 14.9804 15.3638 LDB: ============= START OF LOAD BALANCING ============== 27698.9 LDB: ============== END OF LOAD BALANCING =============== 27698.9 LDB: =============== DONE WITH MIGRATION ================ 27698.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27699.2 LDB: Largest compute 952 load 0.040274 is 13.6% of average load 0.296648 LDB: Average compute 0.010210 is 3.4% of average load 0.296648 LDB: TIME 27699.2 LOAD: AVG 0.296648 MAX 0.321076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27699.2 LOAD: AVG 0.296648 MAX 0.321076 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27699.2 LOAD: AVG 0.296648 MAX 0.312375 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27699.2 LDB: =============== DONE WITH MIGRATION ================ 27699.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44194000 -59.0388 -416.796 -325.571 -416.796 145.566 -213.849 -325.571 -213.849 549.522 GPRESSURE: 44194000 5.45525 -404.856 -249.526 -261.78 123.785 -73.4147 -166.934 -43.4777 503.875 PRESSAVG: 44194000 24.3091 25.5559 -69.8947 25.5559 -63.406 17.8871 -69.8947 17.8871 32.9503 GPRESSAVG: 44194000 22.8842 27.2699 -70.2056 23.1478 -61.4728 17.7292 -69.7414 19.2498 33.2389 TIMING: 44194000 CPU: 27697.5, 0.00847794/step Wall: 27697.5, 0.00847794/step, 13.673 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44194000 1822.4067 10310.4783 6832.3444 89.7362 -68021.3395 -545.8635 0.0000 0.0000 22034.4551 -27477.7822 311.3800 -49512.2373 -27309.9672 309.2507 212.0162 211.0385 310068.3148 -2.0489 -1.7832 PRESSURE: 44194500 -589.822 -47.1969 67.0177 -47.1969 -678.395 181.551 67.0177 181.551 -1.25764 GPRESSURE: 44194500 -425.155 -147.895 -67.5338 -45.6248 -744.517 102.423 8.72899 119.298 -1.54107 PRESSAVG: 44194500 34.343 55.333 6.54819 55.333 8.73296 15.1445 6.54819 15.1445 -13.0311 GPRESSAVG: 44194500 35.4028 53.7436 4.7752 55.5763 7.07259 13.4398 5.41495 17.5383 -11.881 TIMING: 44194500 CPU: 27701.7, 0.00838771/step Wall: 27701.7, 0.00838771/step, 13.5263 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44194500 1892.3722 10348.9265 6863.6614 86.5725 -67680.9430 -546.0049 0.0000 0.0000 21968.1929 -27067.2222 310.4436 -49035.4152 -26890.2172 310.9283 -423.1582 -390.4042 310822.5285 10.0150 10.1981 WRITING COORDINATES TO DCD FILE AT STEP 44195000 WRITING COORDINATES TO RESTART FILE AT STEP 44195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44195000 45.8976 286.991 20.3887 286.991 -603.122 -255.829 20.3887 -255.829 151.926 GPRESSURE: 44195000 21.8137 130.364 133.009 236.915 -564.922 -389.64 -44.7849 -81.0346 158.84 PRESSAVG: 44195000 -38.5031 -23.9222 -6.44671 -23.9222 -20.1007 28.6046 -6.44671 28.6046 31.1639 GPRESSAVG: 44195000 -39.3949 -22.9422 -6.36366 -22.9154 -18.4699 29.6696 -8.76638 25.5378 29.5423 TIMING: 44195000 CPU: 27705.9, 0.00840928/step Wall: 27705.9, 0.00840928/step, 13.56 hours remaining, 3845.406250 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: 44195000 1875.5751 10336.2741 6905.2823 83.8236 -67825.6434 -527.4103 0.0000 0.0000 21998.2675 -27153.8311 310.8686 -49152.0986 -26985.3236 311.6147 -135.0996 -128.0892 310810.5253 -9.1466 -9.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44195000 PRESSURE: 44195500 -0.852549 354.873 -134.636 354.873 -285.708 -407.726 -134.636 -407.726 193.115 GPRESSURE: 44195500 42.4107 238.561 -157.32 186.284 -295.162 -435.245 -241.187 -380.913 181.847 PRESSAVG: 44195500 -11.1758 -53.8714 -55.1882 -53.8714 -5.32571 -3.72042 -55.1882 -3.72042 1.25113 GPRESSAVG: 44195500 -10.3569 -54.9799 -56.2017 -50.6141 -4.23992 -3.54773 -55.808 -4.22467 1.42446 TIMING: 44195500 CPU: 27710.1, 0.0083634/step Wall: 27710.1, 0.0083634/step, 13.4848 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44195500 1879.7267 10477.7639 6870.6132 82.9033 -67821.9048 -439.5999 0.0000 0.0000 22051.6488 -26898.8488 311.6230 -48950.4976 -26730.6705 311.5980 -31.1484 -23.6348 312283.9326 -5.0835 -4.3908 LDB: ============= START OF LOAD BALANCING ============== 27712.3 LDB: ============== END OF LOAD BALANCING =============== 27712.3 LDB: =============== DONE WITH MIGRATION ================ 27712.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27712.7 LDB: Largest compute 754 load 0.041198 is 13.9% of average load 0.297021 LDB: Average compute 0.010187 is 3.4% of average load 0.297021 LDB: TIME 27712.7 LOAD: AVG 0.297021 MAX 0.319405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27712.7 LOAD: AVG 0.297021 MAX 0.319405 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27712.7 LOAD: AVG 0.297021 MAX 0.312908 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27712.7 LDB: =============== DONE WITH MIGRATION ================ 27712.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44196000 -240.618 22.1275 -253.597 22.1275 -315.184 113.507 -253.597 113.507 246.212 GPRESSURE: 44196000 -221.368 -76.5136 -312.11 -44.2188 -215.877 193.693 -85.5956 79.0004 131.996 PRESSAVG: 44196000 -33.1841 -7.42197 -34.5371 -7.42197 16.7935 -44.9583 -34.5371 -44.9583 -7.86599 GPRESSAVG: 44196000 -36.0649 -10.4387 -35.6256 -8.90466 17.4275 -44.8274 -33.1015 -43.1885 -7.70883 TIMING: 44196000 CPU: 27714.3, 0.0083631/step Wall: 27714.3, 0.0083631/step, 13.4832 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44196000 1886.7646 10348.8976 6856.0991 81.2451 -68049.1672 -511.6554 0.0000 0.0000 21956.5435 -27431.2726 310.2790 -49387.8161 -27256.8593 310.0665 -103.1966 -101.7498 311071.1517 -8.0855 -8.7821 PRESSURE: 44196500 388.538 -492.112 -119.84 -492.112 553.732 121.627 -119.84 121.627 -208.186 GPRESSURE: 44196500 543.971 -483.883 -258.942 -392.246 449.873 -1.3781 127.267 66.3799 -227.78 PRESSAVG: 44196500 -54.5137 -34.0516 15.841 -34.0516 41.8153 -56.994 15.841 -56.994 48.5472 GPRESSAVG: 44196500 -54.1341 -33.4871 15.5305 -32.0321 42.0305 -57.1758 13.5341 -56.9841 49.581 TIMING: 44196500 CPU: 27718.5, 0.00838153/step Wall: 27718.5, 0.00838153/step, 13.5117 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44196500 1837.0829 10393.7114 6845.6121 85.9163 -67806.9378 -703.0154 0.0000 0.0000 22061.7821 -27285.8484 311.7662 -49347.6305 -27112.6936 310.4443 244.6948 255.3547 310727.8087 11.9496 12.4925 PRESSURE: 44197000 405.884 180.173 170.378 180.173 510.76 403.315 170.378 403.315 706.101 GPRESSURE: 44197000 489.938 186.931 123.731 28.2845 514.825 513.46 -87.2002 359.59 733.905 PRESSAVG: 44197000 -51.5387 35.2414 12.1835 35.2414 14.3756 -22.9932 12.1835 -22.9932 -4.22144 GPRESSAVG: 44197000 -49.5489 34.9783 10.721 34.5452 15.5943 -22.2189 12.7902 -20.9186 -4.56184 TIMING: 44197000 CPU: 27722.6, 0.008365/step Wall: 27722.6, 0.008365/step, 13.4839 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44197000 1878.2124 10268.9056 6866.5063 82.9558 -67798.5869 -470.8854 0.0000 0.0000 21987.0366 -27185.8556 310.7099 -49172.8921 -27010.8023 310.0164 540.9151 579.5560 311298.6530 -13.7948 -12.8388 LDB: ============= START OF LOAD BALANCING ============== 27725.7 LDB: ============== END OF LOAD BALANCING =============== 27725.7 LDB: =============== DONE WITH MIGRATION ================ 27725.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27726.1 LDB: Largest compute 143 load 0.040505 is 13.6% of average load 0.296816 LDB: Average compute 0.010199 is 3.4% of average load 0.296816 LDB: TIME 27726.1 LOAD: AVG 0.296816 MAX 0.322802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27726.1 LOAD: AVG 0.296816 MAX 0.322802 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27726.1 LOAD: AVG 0.296816 MAX 0.313043 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27726.1 LDB: =============== DONE WITH MIGRATION ================ 27726.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44197500 -521.828 393.845 202.197 393.845 -216.244 157.652 202.197 157.652 143.683 GPRESSURE: 44197500 -360.174 279.008 129.585 354.521 -234.322 337.654 234.214 -44.4104 57.7298 PRESSAVG: 44197500 -11.4645 6.92206 -60.6019 6.92206 57.7621 -17.6917 -60.6019 -17.6917 16.3336 GPRESSAVG: 44197500 -12.0018 8.24945 -60.2961 6.57671 56.6766 -17.011 -60.861 -19.3864 16.7723 TIMING: 44197500 CPU: 27726.9, 0.00842223/step Wall: 27726.9, 0.00842223/step, 13.575 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44197500 1847.9809 10229.8211 6841.2884 88.2215 -67515.5647 -675.9826 0.0000 0.0000 21876.6557 -27307.5797 309.1501 -49184.2354 -27132.5552 310.6724 -198.1295 -178.9222 311807.6155 20.8771 20.4824 PRESSURE: 44198000 -3.98793 -191.066 169.66 -191.066 -135.817 -257.474 169.66 -257.474 472.172 GPRESSURE: 44198000 -19.8793 -221.853 214.322 -104.045 -17.6703 -220.278 71.8726 -337.382 473.832 PRESSAVG: 44198000 -41.7251 -24.9623 -38.0826 -24.9623 -5.34833 -7.25601 -38.0826 -7.25601 28.4203 GPRESSAVG: 44198000 -43.8427 -23.2609 -37.1624 -24.1074 -4.35241 -5.67988 -40.2848 -7.03339 28.0156 TIMING: 44198000 CPU: 27731.1, 0.00844005/step Wall: 27731.1, 0.00844005/step, 13.6026 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44198000 1894.7001 10357.9280 6818.4974 79.3425 -67587.2715 -638.2137 0.0000 0.0000 21731.8056 -27343.2115 307.1031 -49075.0171 -27166.7278 309.8425 110.7890 145.4273 310449.3552 -6.2177 -6.7265 PRESSURE: 44198500 584.155 -203.56 -0.937856 -203.56 522.179 221.914 -0.937856 221.914 -324.573 GPRESSURE: 44198500 598.66 -182.096 -50.4395 -404.763 361.872 359.429 -116.379 116.477 -144.816 PRESSAVG: 44198500 -43.4728 19.7478 -45.7016 19.7478 1.02784 59.5016 -45.7016 59.5016 22.5187 GPRESSAVG: 44198500 -43.5481 21.3475 -45.2019 18.7123 1.45583 59.8176 -43.691 60.0781 21.1845 TIMING: 44198500 CPU: 27735.3, 0.00840314/step Wall: 27735.3, 0.00840314/step, 13.5419 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44198500 1897.0308 10370.9589 6829.7024 83.5944 -67781.1268 -468.6774 0.0000 0.0000 21889.5319 -27178.9859 309.3320 -49068.5178 -27017.5250 308.8533 260.5870 271.9054 309817.8179 -6.6421 -6.9693 LDB: ============= START OF LOAD BALANCING ============== 27739.2 LDB: ============== END OF LOAD BALANCING =============== 27739.2 LDB: =============== DONE WITH MIGRATION ================ 27739.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27739.5 LDB: Largest compute 754 load 0.042630 is 14.4% of average load 0.296388 LDB: Average compute 0.010193 is 3.4% of average load 0.296388 LDB: TIME 27739.5 LOAD: AVG 0.296388 MAX 0.322813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27739.5 LOAD: AVG 0.296388 MAX 0.322813 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27739.5 LOAD: AVG 0.296388 MAX 0.312199 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27739.5 LDB: =============== DONE WITH MIGRATION ================ 27739.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44199000 323.854 -275.997 -185.402 -275.997 -159.073 -155.483 -185.402 -155.483 -255.931 GPRESSURE: 44199000 262.314 -368.671 -147.298 -206.851 -175.263 -159.81 -7.44833 -301.66 -107 PRESSAVG: 44199000 23.3814 67.9818 -50.4703 67.9818 -2.65266 -38.5328 -50.4703 -38.5328 -5.86711 GPRESSAVG: 44199000 21.3551 66.5966 -49.2193 66.6575 -4.25246 -39.7227 -50.4833 -38.5721 -6.0831 TIMING: 44199000 CPU: 27739.5, 0.00839135/step Wall: 27739.5, 0.00839135/step, 13.5217 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44199000 1830.0968 10498.7622 6830.4488 99.7303 -67565.5302 -551.1900 0.0000 0.0000 21859.9600 -26997.7221 308.9141 -48857.6821 -26832.7005 310.6388 -30.3832 -6.6497 311546.9938 4.9539 3.6732 PRESSURE: 44199500 -400.646 230.959 98.644 230.959 -470.918 -38.5256 98.644 -38.5256 154.28 GPRESSURE: 44199500 -296.704 301.185 342.327 156.353 -439.711 47.5211 15.8589 123.948 72.6714 PRESSAVG: 44199500 42.0679 25.7328 19.7027 25.7328 -20.771 46.5258 19.7027 46.5258 -3.0713 GPRESSAVG: 44199500 41.3616 27.2934 21.0801 26.7974 -19.6272 49.5266 21.6766 46.8519 -4.45712 TIMING: 44199500 CPU: 27743.6, 0.00835195/step Wall: 27743.6, 0.00835195/step, 13.4571 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44199500 1903.3532 10295.7364 6874.1625 71.6044 -67762.5674 -509.1309 0.0000 0.0000 22136.4991 -26990.3429 312.8220 -49126.8419 -26804.0640 310.5268 -239.0946 -221.2477 312379.1003 6.0752 5.7591 WRITING COORDINATES TO DCD FILE AT STEP 44200000 WRITING COORDINATES TO RESTART FILE AT STEP 44200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44200000 -361.19 330.041 -11.264 330.041 35.6208 -404.732 -11.264 -404.732 374.111 GPRESSURE: 44200000 -299.662 281.219 38.6598 291.784 80.4594 -496.69 94.6275 -336.027 257.863 PRESSAVG: 44200000 24.9776 1.56514 -34.6659 1.56514 -12.0441 12.3244 -34.6659 12.3244 -11.4624 GPRESSAVG: 44200000 25.6075 -0.780777 -35.6555 0.516181 -13.0221 12.0892 -36.054 12.7227 -10.0275 TIMING: 44200000 CPU: 27747.9, 0.00841936/step Wall: 27747.9, 0.00841936/step, 13.5645 hours remaining, 3845.406250 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: 44200000 1852.2259 10541.4927 6773.2713 99.4594 -67827.4350 -480.1440 0.0000 0.0000 21980.1720 -27060.9577 310.6129 -49041.1297 -26894.6718 311.3766 16.1805 12.8870 311743.3646 0.4904 0.8526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44200000 LDB: ============= START OF LOAD BALANCING ============== 27752.6 LDB: ============== END OF LOAD BALANCING =============== 27752.6 LDB: =============== DONE WITH MIGRATION ================ 27752.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27753 LDB: Largest compute 754 load 0.042983 is 14.5% of average load 0.296673 LDB: Average compute 0.010199 is 3.4% of average load 0.296673 LDB: TIME 27753 LOAD: AVG 0.296673 MAX 0.323135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27753 LOAD: AVG 0.296673 MAX 0.323135 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27753 LOAD: AVG 0.296673 MAX 0.312628 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27753 LDB: =============== DONE WITH MIGRATION ================ 27753 Info: useSync: 1 useProxySync: 0 PRESSURE: 44200500 -99.1451 5.42387 -411.828 5.42387 -46.3813 66.7188 -411.828 66.7188 -61.4883 GPRESSURE: 44200500 -216.015 172.692 -395.93 -11.8437 -28.4732 281.529 -95.0945 -172.524 108.897 PRESSAVG: 44200500 -0.674707 -30.1129 23.4739 -30.1129 -16.6463 -5.51288 23.4739 -5.51288 -5.7335 GPRESSAVG: 44200500 2.10489 -29.5219 25.3888 -30.127 -17.7815 -5.532 20.4563 -5.6852 -4.87867 TIMING: 44200500 CPU: 27752.1, 0.00843654/step Wall: 27752.1, 0.00843654/step, 13.591 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44200500 1902.0488 10373.6438 6851.8310 67.6456 -67590.5557 -703.2010 0.0000 0.0000 21956.2027 -27142.3847 310.2742 -49098.5875 -26974.2774 311.7437 -69.0049 -45.1970 311508.5129 -7.6848 -6.8518 PRESSURE: 44201000 256.496 -33.9636 197.315 -33.9636 363.626 -95.3029 197.315 -95.3029 291.708 GPRESSURE: 44201000 184.104 32.435 201.231 -105.636 476.41 -264.304 258.736 -110.573 285.612 PRESSAVG: 44201000 27.4674 -11.0535 37.323 -11.0535 -84.0298 48.7986 37.323 48.7986 -10.2304 GPRESSAVG: 44201000 26.6348 -9.94461 37.5189 -11.0094 -82.7207 47.0225 37.1871 48.878 -10.4625 TIMING: 44201000 CPU: 27756.3, 0.00838718/step Wall: 27756.3, 0.00838718/step, 13.5104 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44201000 1864.5886 10357.5441 6876.6947 81.0283 -67736.8329 -540.2417 0.0000 0.0000 22108.2716 -26988.9472 312.4231 -49097.2189 -26810.6019 311.6133 303.9433 315.3752 312007.6026 -22.2643 -22.1828 PRESSURE: 44201500 525.622 -5.56439 -441.961 -5.56439 600.927 -120.847 -441.961 -120.847 773.129 GPRESSURE: 44201500 620.296 -56.3286 -353.821 -88.5277 703.111 -161.638 -245.671 -268.816 683.476 PRESSAVG: 44201500 5.85592 -99.5385 41.3862 -99.5385 38.963 30.0818 41.3862 30.0818 32.309 GPRESSAVG: 44201500 3.92957 -100.044 39.9804 -96.7151 39.9682 31.8956 41.7726 27.1587 31.3789 TIMING: 44201500 CPU: 27760.5, 0.0083896/step Wall: 27760.5, 0.0083896/step, 13.5131 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44201500 1823.9068 10464.0211 6812.9196 76.7371 -67831.5781 -243.1283 0.0000 0.0000 22096.4709 -26800.6510 312.2564 -48897.1219 -26628.3403 312.3282 633.2259 668.9609 311235.6218 25.7093 25.0922 LDB: ============= START OF LOAD BALANCING ============== 27766.1 LDB: ============== END OF LOAD BALANCING =============== 27766.1 LDB: =============== DONE WITH MIGRATION ================ 27766.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27766.4 LDB: Largest compute 754 load 0.040365 is 13.6% of average load 0.297563 LDB: Average compute 0.010211 is 3.4% of average load 0.297563 LDB: TIME 27766.4 LOAD: AVG 0.297563 MAX 0.322531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27766.4 LOAD: AVG 0.297563 MAX 0.322531 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27766.4 LOAD: AVG 0.297563 MAX 0.313563 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27766.4 LDB: =============== DONE WITH MIGRATION ================ 27766.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44202000 122.977 -5.10743 -34.1436 -5.10743 327.121 -389.964 -34.1436 -389.964 632.08 GPRESSURE: 44202000 190.694 122.905 -117.717 28.5817 331.4 -473.451 62.8425 -342.845 580.984 PRESSAVG: 44202000 79.8641 -21.3963 -95.5107 -21.3963 -49.9744 -9.06595 -95.5107 -9.06595 -19.4956 GPRESSAVG: 44202000 78.725 -22.6906 -95.7681 -23.988 -50.1001 -5.81442 -94.3179 -11.4844 -18.1404 TIMING: 44202000 CPU: 27764.7, 0.00842666/step Wall: 27764.7, 0.00842666/step, 13.5716 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44202000 1841.6935 10483.3523 6819.8162 80.0869 -67920.4393 -367.2282 0.0000 0.0000 21914.5901 -27148.1286 309.6861 -49062.7186 -26976.3268 311.7303 360.7260 367.6929 311128.1059 3.4647 3.4948 PRESSURE: 44202500 -608.572 191.502 -52.2917 191.502 -245.316 -84.5402 -52.2917 -84.5402 56.4823 GPRESSURE: 44202500 -410.029 326.365 5.58284 203.512 -319.369 91.174 -304.674 -99.9737 -24.8773 PRESSAVG: 44202500 -7.01772 -37.4286 -7.3796 -37.4286 -33.3466 -45.951 -7.3796 -45.951 38.1187 GPRESSAVG: 44202500 -5.47682 -38.7105 -7.48868 -38.5227 -32.5946 -48.5602 -6.95695 -44.2508 36.3838 TIMING: 44202500 CPU: 27768.8, 0.00830942/step Wall: 27768.8, 0.00830942/step, 13.3816 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44202500 1847.8246 10373.9186 6825.7038 77.9545 -67562.3220 -759.8810 0.0000 0.0000 21987.5408 -27209.2607 310.7170 -49196.8015 -27032.0241 310.1835 -265.8017 -251.4252 311683.0109 -0.7485 -0.5625 PRESSURE: 44203000 333.947 -171.958 24.677 -171.958 -8.05858 -326.671 24.677 -326.671 -116.996 GPRESSURE: 44203000 379.136 -275.215 197.997 -29.6459 -92.7532 -220.885 -22.24 -446.996 -1.83707 PRESSAVG: 44203000 29.0334 -20.59 -53.5852 -20.59 3.65808 -15.2827 -53.5852 -15.2827 -14.2375 GPRESSAVG: 44203000 28.7833 -20.4377 -53.8521 -20.5706 3.65377 -14.3285 -52.0345 -15.2993 -12.8072 TIMING: 44203000 CPU: 27773, 0.00834791/step Wall: 27773, 0.00834791/step, 13.4424 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44203000 1893.5425 10328.8942 6866.3235 88.8603 -68083.3840 -493.5581 0.0000 0.0000 22053.1555 -27346.1661 311.6443 -49399.3216 -27162.0226 311.0108 69.6309 94.8487 310048.2816 6.1513 6.5433 PRESSURE: 44203500 -32.7201 -100.016 -193.895 -100.016 77.324 -420.167 -193.895 -420.167 1.02222 GPRESSURE: 44203500 24.8746 -178.056 -28.6014 -211.854 -40.5727 -401.523 -370.582 -332.586 105.821 PRESSAVG: 44203500 21.7232 9.47688 -29.203 9.47688 -48.6222 -58.3827 -29.203 -58.3827 -15.6917 GPRESSAVG: 44203500 21.104 9.28262 -29.5202 11.8273 -49.2036 -59.2966 -30.4228 -60.2463 -13.8483 TIMING: 44203500 CPU: 27777.2, 0.0084127/step Wall: 27777.2, 0.0084127/step, 13.5456 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44203500 1797.5284 10346.5900 6786.7986 74.5596 -67930.2852 -496.8428 0.0000 0.0000 21869.6970 -27551.9545 309.0517 -49421.6514 -27379.4747 308.5897 15.2087 30.0409 311576.8837 -14.1969 -13.9826 LDB: ============= START OF LOAD BALANCING ============== 27779.4 LDB: ============== END OF LOAD BALANCING =============== 27779.4 LDB: =============== DONE WITH MIGRATION ================ 27779.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27779.8 LDB: Largest compute 952 load 0.042784 is 14.4% of average load 0.296368 LDB: Average compute 0.010205 is 3.4% of average load 0.296368 LDB: TIME 27779.8 LOAD: AVG 0.296368 MAX 0.320466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27779.8 LOAD: AVG 0.296368 MAX 0.320466 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27779.8 LOAD: AVG 0.296368 MAX 0.312541 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27779.8 LDB: =============== DONE WITH MIGRATION ================ 27779.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44204000 523.405 -275.434 46.6758 -275.434 -247.678 -203.03 46.6758 -203.03 -187.37 GPRESSURE: 44204000 461.364 -142.886 -57.7025 -261.15 -239.054 -88.6706 50.6048 -292.927 -54.1766 PRESSAVG: 44204000 4.76034 -20.2973 -21.0489 -20.2973 -22.2943 -5.11438 -21.0489 -5.11438 -35.4859 GPRESSAVG: 44204000 4.28865 -20.3596 -22.649 -20.098 -19.6403 -4.95356 -19.2762 -2.74671 -37.5808 TIMING: 44204000 CPU: 27781.4, 0.00844293/step Wall: 27781.4, 0.00844293/step, 13.5931 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44204000 1831.2483 10278.4352 6803.6371 77.5311 -67845.2787 -493.5562 0.0000 0.0000 21770.1306 -27577.8526 307.6447 -49347.9831 -27404.4954 308.5998 29.4524 56.0445 311124.5802 -17.6733 -17.6442 PRESSURE: 44204500 -845.461 147.086 507.677 147.086 -479.422 157.329 507.677 157.329 449.755 GPRESSURE: 44204500 -653.11 -121.44 543.56 156.586 -366.057 183.31 345.17 -188.754 252.745 PRESSAVG: 44204500 41.4303 -20.426 62.4955 -20.426 -65.3296 3.45133 62.4955 3.45133 -21.8372 GPRESSAVG: 44204500 40.8263 -18.2541 64.263 -20.2761 -66.7148 1.56155 59.587 2.94301 -22.6323 TIMING: 44204500 CPU: 27785.6, 0.00835657/step Wall: 27785.6, 0.00835657/step, 13.4529 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44204500 1871.2270 10325.6232 6772.6885 90.7070 -67878.6036 -525.9324 0.0000 0.0000 22105.6520 -27238.6382 312.3861 -49344.2902 -27061.9304 310.1851 -291.7092 -255.4743 311651.9831 -15.2455 -16.1736 WRITING COORDINATES TO DCD FILE AT STEP 44205000 WRITING COORDINATES TO RESTART FILE AT STEP 44205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44205000 -415.048 -391.301 -111.994 -391.301 -218.589 321.386 -111.994 321.386 532.782 GPRESSURE: 44205000 -343.963 -380.565 -82.2076 -189.494 -17.6335 334.509 -72.3796 351.668 386.066 PRESSAVG: 44205000 21.3598 -94.0572 -3.92285 -94.0572 -5.90795 -22.0485 -3.92285 -22.0485 22.6541 GPRESSAVG: 44205000 19.8444 -95.1898 -4.00043 -94.8594 -3.55631 -21.6992 -2.487 -20.5424 21.9942 TIMING: 44205000 CPU: 27789.8, 0.0084012/step Wall: 27789.8, 0.0084012/step, 13.5236 hours remaining, 3845.406250 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: 44205000 1918.2753 10328.1242 6901.7122 94.7924 -67789.3976 -730.4012 0.0000 0.0000 22234.4748 -27042.4198 314.2066 -49276.8946 -26865.5801 311.8020 -33.6183 8.1565 309657.4299 12.7020 12.7608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44205000 LDB: ============= START OF LOAD BALANCING ============== 27792.9 LDB: ============== END OF LOAD BALANCING =============== 27792.9 LDB: =============== DONE WITH MIGRATION ================ 27792.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27793.2 LDB: Largest compute 754 load 0.042507 is 14.3% of average load 0.298066 LDB: Average compute 0.010268 is 3.4% of average load 0.298066 LDB: TIME 27793.2 LOAD: AVG 0.298066 MAX 0.323138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27793.2 LOAD: AVG 0.298066 MAX 0.323138 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27793.2 LOAD: AVG 0.298066 MAX 0.314059 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27793.2 LDB: =============== DONE WITH MIGRATION ================ 27793.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44205500 528.722 84.7715 2.2503 84.7715 -84.3391 8.83199 2.2503 8.83199 571.412 GPRESSURE: 44205500 590.829 56.9774 128.836 -173.286 -133.504 29.9922 -197.652 -102.67 599.461 PRESSAVG: 44205500 67.7503 -4.26351 -21.8232 -4.26351 -35.1737 -15.5576 -21.8232 -15.5576 0.59049 GPRESSAVG: 44205500 67.0368 -4.29401 -23.0676 -2.99561 -38.97 -17.1335 -22.8156 -14.6426 1.60506 TIMING: 44205500 CPU: 27794, 0.00841165/step Wall: 27794, 0.00841165/step, 13.5393 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44205500 1859.4870 10433.0300 6892.5376 81.4048 -67753.9357 -599.9070 0.0000 0.0000 21948.2160 -27139.1673 310.1613 -49087.3833 -26971.4797 311.7304 338.5981 352.2620 310662.6739 11.0557 9.8906 PRESSURE: 44206000 511.182 -430.502 11.6401 -430.502 77.8736 -252.208 11.6401 -252.208 -271.95 GPRESSURE: 44206000 366.123 -476.91 59.7817 -494.505 282.344 -197.104 -28.8641 -163.834 -253.894 PRESSAVG: 44206000 -31.2057 -61.5623 -32.7939 -61.5623 -37.3344 -7.67402 -32.7939 -7.67402 -10.4077 GPRESSAVG: 44206000 -30.817 -62.2252 -32.4994 -61.8337 -35.839 -6.63827 -34.9286 -8.23077 -10.1422 TIMING: 44206000 CPU: 27798.2, 0.00840732/step Wall: 27798.2, 0.00840732/step, 13.5311 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44206000 1839.3640 10234.7634 6846.2927 87.5109 -68053.3587 -485.7301 0.0000 0.0000 22014.9736 -27516.1842 311.1047 -49531.1578 -27347.6788 309.5991 105.7019 131.5246 310527.2240 -26.3159 -25.5994 PRESSURE: 44206500 546.634 -127.313 254.495 -127.313 -263.837 -123.485 254.495 -123.485 50.1096 GPRESSURE: 44206500 431.862 -63.7878 216.281 -93.7762 -220.893 -57.1141 279.341 -62.0511 94.722 PRESSAVG: 44206500 48.5201 -37.4626 28.3589 -37.4626 -2.43803 45.0398 28.3589 45.0398 -2.77201 GPRESSAVG: 44206500 46.24 -37.6498 29.4912 -37.1215 -0.827613 47.4111 30.099 46.0122 -3.23935 TIMING: 44206500 CPU: 27802.4, 0.00841881/step Wall: 27802.4, 0.00841881/step, 13.5484 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44206500 1848.4007 10300.5458 6849.7877 75.2166 -68045.7352 -483.6316 0.0000 0.0000 21961.3902 -27494.0259 310.3475 -49455.4161 -27320.6858 310.3082 110.9689 101.8972 309761.3773 14.4367 14.0577 LDB: ============= START OF LOAD BALANCING ============== 27806.4 LDB: ============== END OF LOAD BALANCING =============== 27806.4 LDB: =============== DONE WITH MIGRATION ================ 27806.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27806.7 LDB: Largest compute 754 load 0.041170 is 13.8% of average load 0.297261 LDB: Average compute 0.010250 is 3.4% of average load 0.297261 LDB: TIME 27806.7 LOAD: AVG 0.297261 MAX 0.319083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27806.7 LOAD: AVG 0.297261 MAX 0.319083 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27806.7 LOAD: AVG 0.297261 MAX 0.313275 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27806.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27806.7 PRESSURE: 44207000 319.324 -479.866 11.5402 -479.866 106.797 129.225 11.5402 129.225 387.102 GPRESSURE: 44207000 410.506 -514.449 -30.2043 -357.74 115.658 249.491 114.832 129.058 267.169 PRESSAVG: 44207000 23.3006 24.6671 -38.0951 24.6671 58.0723 33.828 -38.0951 33.828 -4.93319 GPRESSAVG: 44207000 21.9166 26.2995 -38.6984 23.8386 58.361 32.6764 -40.292 31.1368 -3.98754 TIMING: 44207000 CPU: 27806.7, 0.00846235/step Wall: 27806.7, 0.00846235/step, 13.6173 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44207000 1862.9221 10301.6249 6883.2843 88.4831 -68034.7556 -556.7341 0.0000 0.0000 21995.5585 -27459.6169 310.8303 -49455.1753 -27281.0006 310.0839 271.0740 264.4442 309728.3695 25.4799 25.4300 PRESSURE: 44207500 20.8148 23.3875 -202.142 23.3875 128.913 -61.4674 -202.142 -61.4674 -305.027 GPRESSURE: 44207500 -43.8413 6.57574 -239.401 -18.1493 155.345 76.4906 -239.53 -160.834 -229.817 PRESSAVG: 44207500 -58.0563 -37.6174 28.293 -37.6174 -48.0727 11.4746 28.293 11.4746 11.6078 GPRESSAVG: 44207500 -56.6566 -38.137 29.1159 -37.1232 -47.0195 11.7177 26.8903 13.1946 10.0232 TIMING: 44207500 CPU: 27810.9, 0.00838507/step Wall: 27810.9, 0.00838507/step, 13.4918 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44207500 1896.5542 10307.7109 6829.0519 85.4431 -67829.5997 -586.8117 0.0000 0.0000 21928.8284 -27368.8229 309.8873 -49297.6513 -27202.4889 309.2774 -51.7663 -39.4379 310103.3555 -31.5071 -31.2176 PRESSURE: 44208000 -594.244 317.697 -342.13 317.697 -75.6861 -85.1194 -342.13 -85.1194 137.641 GPRESSURE: 44208000 -437.726 309.918 -206.318 161.821 -136.499 -135.202 -374.361 -80.955 50.4799 PRESSAVG: 44208000 54.8568 58.5333 -4.46167 58.5333 -54.0089 19.6483 -4.46167 19.6483 23.6775 GPRESSAVG: 44208000 54.0477 59.9856 -4.5202 58.6253 -53.357 19.3813 -5.18706 17.7498 23.7064 TIMING: 44208000 CPU: 27815.1, 0.00839405/step Wall: 27815.1, 0.00839405/step, 13.5051 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44208000 1853.1676 10352.5599 6901.8121 89.1606 -67828.7879 -762.1429 0.0000 0.0000 22059.1812 -27335.0494 311.7294 -49394.2305 -27174.0407 310.3206 -177.4299 -174.5815 311026.8507 8.1751 8.1324 LDB: ============= START OF LOAD BALANCING ============== 27819.8 LDB: ============== END OF LOAD BALANCING =============== 27819.8 LDB: =============== DONE WITH MIGRATION ================ 27819.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27820.2 LDB: Largest compute 140 load 0.039331 is 13.3% of average load 0.296795 LDB: Average compute 0.010233 is 3.4% of average load 0.296795 LDB: TIME 27820.2 LOAD: AVG 0.296795 MAX 0.325532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27820.2 LOAD: AVG 0.296795 MAX 0.325532 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27820.2 LOAD: AVG 0.296795 MAX 0.312337 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27820.2 LDB: =============== DONE WITH MIGRATION ================ 27820.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44208500 -419.002 47.1954 158.969 47.1954 -223.105 -87.5488 158.969 -87.5488 301.114 GPRESSURE: 44208500 -391.062 -16.2565 156.732 121.744 -181.066 -148.559 131.397 -89.8846 213.447 PRESSAVG: 44208500 -22.5803 77.814 -31.3181 77.814 38.21 -15.8312 -31.3181 -15.8312 23.3202 GPRESSAVG: 44208500 -24.1303 75.7861 -32.554 80.77 36.8718 -16.5531 -29.9947 -13.0187 23.258 TIMING: 44208500 CPU: 27819.3, 0.00842495/step Wall: 27819.3, 0.00842495/step, 13.5536 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44208500 1832.3024 10343.0063 6843.0343 79.3682 -67790.5327 -810.9798 0.0000 0.0000 22002.3065 -27501.4948 310.9257 -49503.8013 -27330.4151 310.3871 -113.6643 -119.5604 310105.8026 12.9833 11.9999 PRESSURE: 44209000 83.1591 295.346 202.69 295.346 21.6817 -329.95 202.69 -329.95 730.287 GPRESSURE: 44209000 93.3154 77.5275 228.342 216.242 98.8743 -106.047 165.998 -324.65 677.271 PRESSAVG: 44209000 -22.6902 52.4641 -80.5622 52.4641 -44.2676 21.6057 -80.5622 21.6057 4.35461 GPRESSAVG: 44209000 -24.9972 52.5967 -79.932 53.0569 -43.5157 23.1099 -81.8093 21.9589 5.67279 TIMING: 44209000 CPU: 27823.5, 0.00836757/step Wall: 27823.5, 0.00836757/step, 13.4602 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44209000 1869.2208 10302.1651 6776.7582 82.4061 -67995.0710 -506.0333 0.0000 0.0000 21757.6239 -27712.9303 307.4680 -49470.5542 -27542.5457 308.5790 278.3761 289.8201 311224.0446 -20.8677 -20.9467 PRESSURE: 44209500 -7.68772 88.827 15.1861 88.827 -209.227 147.871 15.1861 147.871 -377.302 GPRESSURE: 44209500 82.7093 -15.5636 168.11 130.786 -280.309 21.7089 94.6029 129.824 -460.871 PRESSAVG: 44209500 23.5262 56.836 36.8073 56.836 24.3039 16.2274 36.8073 16.2274 13.4274 GPRESSAVG: 44209500 23.3012 56.3507 36.6343 60.5383 22.8296 15.7188 37.2821 15.4317 14.6132 TIMING: 44209500 CPU: 27827.7, 0.00841793/step Wall: 27827.7, 0.00841792/step, 13.54 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44209500 1810.1464 10375.7460 6871.7739 89.3712 -67902.3841 -611.5739 0.0000 0.0000 21898.9036 -27468.0168 309.4645 -49366.9204 -27296.4665 309.2094 -198.0722 -219.4903 311104.7090 20.4192 20.2480 LDB: ============= START OF LOAD BALANCING ============== 27833.3 LDB: ============== END OF LOAD BALANCING =============== 27833.3 LDB: =============== DONE WITH MIGRATION ================ 27833.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27833.6 LDB: Largest compute 952 load 0.040541 is 13.7% of average load 0.296508 LDB: Average compute 0.010206 is 3.4% of average load 0.296508 LDB: TIME 27833.6 LOAD: AVG 0.296508 MAX 0.320443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27833.6 LOAD: AVG 0.296508 MAX 0.320443 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27833.6 LOAD: AVG 0.296508 MAX 0.312613 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27833.6 LDB: =============== DONE WITH MIGRATION ================ 27833.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44210000 WRITING COORDINATES TO RESTART FILE AT STEP 44210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44210000 157.347 -189.563 43.004 -189.563 247.413 476.529 43.004 476.529 747.478 GPRESSURE: 44210000 360.311 -255.493 31.927 -261.313 169.693 300.586 -5.79621 485.695 700.281 PRESSAVG: 44210000 47.2865 13.6299 59.1274 13.6299 0.394332 -9.50554 59.1274 -9.50554 -0.359879 GPRESSAVG: 44210000 47.3032 15.0489 58.2315 14.3719 0.586782 -9.72487 58.014 -9.6261 -1.54148 TIMING: 44210000 CPU: 27831.9, 0.00846118/step Wall: 27831.9, 0.00846118/step, 13.6084 hours remaining, 3845.406250 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: 44210000 1906.2698 10406.5546 6928.6529 81.5298 -67906.7835 -537.6263 0.0000 0.0000 21935.9001 -27185.5026 309.9873 -49121.4026 -27012.9151 310.1828 384.0794 410.0950 309317.7368 15.7736 15.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44210000 PRESSURE: 44210500 386.58 -38.2567 139.766 -38.2567 -294.696 -83.9246 139.766 -83.9246 341.033 GPRESSURE: 44210500 225.449 -17.4334 64.6545 -186.408 3.32557 21.1996 14.3513 -27.6437 206.537 PRESSAVG: 44210500 88.3591 -26.8888 -4.20423 -26.8888 -16.1992 32.3055 -4.20423 32.3055 17.8987 GPRESSAVG: 44210500 87.9098 -25.9861 -3.29708 -25.6038 -17.2201 32.2801 -4.17319 33.8874 17.4169 TIMING: 44210500 CPU: 27836.1, 0.0084369/step Wall: 27836.1, 0.0084369/step, 13.5682 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44210500 1860.3683 10301.4696 6868.8180 76.6160 -68005.9843 -546.9354 0.0000 0.0000 21905.1251 -27540.5226 309.5524 -49445.6477 -27368.8850 310.6184 144.3056 145.1036 310743.9275 30.0195 29.3689 PRESSURE: 44211000 272.306 222.073 -101.297 222.073 329.105 114.521 -101.297 114.521 107.666 GPRESSURE: 44211000 306.798 115.26 -19.3037 321.838 346.104 166.576 -212.489 132.027 177.923 PRESSAVG: 44211000 55.0484 61.9751 23.5314 61.9751 -67.7025 -28.5092 23.5314 -28.5092 -3.92737 GPRESSAVG: 44211000 53.4401 59.5295 25.2007 61.3071 -66.7153 -27.7236 23.3714 -27.4697 -3.16978 TIMING: 44211000 CPU: 27840.3, 0.00843967/step Wall: 27840.3, 0.00843967/step, 13.5715 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44211000 1861.4502 10390.1206 6911.2418 84.1595 -67963.7322 -504.3526 0.0000 0.0000 22145.4680 -27075.6446 312.9488 -49221.1126 -26911.8454 310.7106 236.3593 276.9420 310209.9129 -5.5271 -5.4817 PRESSURE: 44211500 436.661 28.1951 -88.3205 28.1951 139.986 425.556 -88.3205 425.556 33.8716 GPRESSURE: 44211500 427.294 68.833 -107.073 85.1964 29.7155 387.204 110.616 357.543 200.848 PRESSAVG: 44211500 63.2321 12.7352 58.3397 12.7352 -55.4776 9.91284 58.3397 9.91284 -17.3345 GPRESSAVG: 44211500 62.5147 11.9538 58.9445 10.5513 -55.0074 8.50524 57.4229 9.74122 -18.4988 TIMING: 44211500 CPU: 27844.5, 0.00841233/step Wall: 27844.5, 0.00841233/step, 13.5263 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44211500 1842.5038 10388.5579 6936.8071 83.1072 -67970.2475 -454.6760 0.0000 0.0000 21938.9314 -27235.0160 310.0301 -49173.9474 -27051.6754 311.0476 203.5061 219.2860 311013.6489 -3.1933 -3.6638 LDB: ============= START OF LOAD BALANCING ============== 27846.8 LDB: ============== END OF LOAD BALANCING =============== 27846.8 LDB: =============== DONE WITH MIGRATION ================ 27846.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27847.1 LDB: Largest compute 952 load 0.041693 is 14.1% of average load 0.296294 LDB: Average compute 0.010227 is 3.5% of average load 0.296294 LDB: TIME 27847.1 LOAD: AVG 0.296294 MAX 0.329079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27847.1 LOAD: AVG 0.296294 MAX 0.329079 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27847.1 LOAD: AVG 0.296294 MAX 0.31194 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27847.1 LDB: =============== DONE WITH MIGRATION ================ 27847.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44212000 -380.225 27.4052 -36.7491 27.4052 162.884 -356.487 -36.7491 -356.487 201.3 GPRESSURE: 44212000 -322.794 74.5572 -17.2893 -111.249 102.504 -206.105 -21.248 -362.922 317.737 PRESSAVG: 44212000 -34.5485 -75.2253 -39.1897 -75.2253 -23.5644 8.03237 -39.1897 8.03237 -7.04835 GPRESSAVG: 44212000 -34.4821 -72.7222 -38.7296 -77.4086 -23.5416 7.52051 -38.0808 8.56448 -7.25549 TIMING: 44212000 CPU: 27848.7, 0.00842611/step Wall: 27848.7, 0.00842611/step, 13.5473 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44212000 1872.2301 10381.5547 6856.6649 69.6093 -67834.3227 -647.5521 0.0000 0.0000 21967.0960 -27334.7198 310.4281 -49301.8158 -27163.5881 310.3805 -5.3469 32.4821 310518.6834 -21.7204 -21.7597 PRESSURE: 44212500 19.8254 452.565 -368.339 452.565 -192.833 343.716 -368.339 343.716 15.075 GPRESSURE: 44212500 121.822 402.884 -413.193 343.134 -254.897 311.023 -478.095 186.794 73.7327 PRESSAVG: 44212500 39.0571 10.4217 -29.6012 10.4217 6.99059 -31.3332 -29.6012 -31.3332 19.9549 GPRESSAVG: 44212500 39.044 8.7924 -30.5113 13.7328 5.32321 -31.0161 -30.6414 -32.0708 20.0893 TIMING: 44212500 CPU: 27853, 0.00843344/step Wall: 27853, 0.00843344/step, 13.5579 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44212500 1835.7679 10484.5123 6786.2148 89.0567 -67756.0218 -682.4582 0.0000 0.0000 22081.9562 -27160.9720 312.0513 -49242.9282 -26983.1530 310.9383 -52.6441 -19.7807 309982.0529 22.0009 21.4855 PRESSURE: 44213000 60.4678 93.9611 -128.681 93.9611 -193.63 -122.005 -128.681 -122.005 -142.063 GPRESSURE: 44213000 7.35007 239.916 -125.031 126.381 -175.628 22.835 15.6936 -427.419 1.44048 PRESSAVG: 44213000 44.9581 39.2306 15.5047 39.2306 -85.5716 12.2195 15.5047 12.2195 17.9841 GPRESSAVG: 44213000 44.3595 38.2994 16.0633 41.1985 -84.8079 13.2155 15.2476 12.4493 18.2241 TIMING: 44213000 CPU: 27857.2, 0.008419/step Wall: 27857.2, 0.008419/step, 13.5335 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44213000 1876.5042 10315.8588 6867.4146 84.8913 -67896.5448 -725.6575 0.0000 0.0000 21996.0054 -27481.5279 310.8367 -49477.5333 -27311.6975 310.6543 -91.7416 -55.6123 309358.3832 -7.5432 -7.4081 LDB: ============= START OF LOAD BALANCING ============== 27860.3 LDB: ============== END OF LOAD BALANCING =============== 27860.3 LDB: =============== DONE WITH MIGRATION ================ 27860.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27860.6 LDB: Largest compute 952 load 0.040460 is 13.6% of average load 0.297263 LDB: Average compute 0.010217 is 3.4% of average load 0.297263 LDB: TIME 27860.6 LOAD: AVG 0.297263 MAX 0.333541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27860.6 LOAD: AVG 0.297263 MAX 0.333541 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27860.6 LOAD: AVG 0.297263 MAX 0.313502 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27860.6 LDB: =============== DONE WITH MIGRATION ================ 27860.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44213500 -14.0672 -222.804 155.811 -222.804 59.8297 78.28 155.811 78.28 -4.71335 GPRESSURE: 44213500 62.5137 -125.497 30.5274 -266.233 58.9093 236.812 275.728 -121.243 -19.3825 PRESSAVG: 44213500 -7.44294 10.1317 8.01075 10.1317 19.6366 48.2043 8.01075 48.2043 49.2297 GPRESSAVG: 44213500 -6.16431 11.6459 8.23821 9.45662 18.9312 48.9929 7.88097 49.0061 50.0283 TIMING: 44213500 CPU: 27861.4, 0.0084535/step Wall: 27861.4, 0.0084535/step, 13.5878 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44213500 1881.5119 10288.8072 6883.9249 88.2251 -67737.3674 -628.7360 0.0000 0.0000 22008.2690 -27215.3653 311.0100 -49223.6343 -27040.0125 309.7925 13.6830 34.0135 310453.1034 20.4744 20.9317 PRESSURE: 44214000 87.3352 -0.732737 -26.5181 -0.732737 -125.172 102.659 -26.5181 102.659 416.163 GPRESSURE: 44214000 86.2785 38.9683 -35.6942 -25.7406 -44.9937 126.499 -22.2205 124.243 378.605 PRESSAVG: 44214000 32.9816 13.7735 -19.3047 13.7735 -25.3737 27.2028 -19.3047 27.2028 7.33392 GPRESSAVG: 44214000 32.4578 13.3145 -20.1902 13.4854 -25.2106 26.8922 -21.117 28.8569 6.41796 TIMING: 44214000 CPU: 27865.6, 0.00838823/step Wall: 27865.6, 0.00838823/step, 13.4817 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44214000 1887.7107 10340.2158 6864.4784 78.3700 -67850.1773 -553.3397 0.0000 0.0000 21852.4924 -27380.2498 308.8086 -49232.7421 -27216.5178 310.0221 126.1086 139.9632 311248.1531 4.9806 4.5551 PRESSURE: 44214500 -211.036 151.295 -258.551 151.295 486.325 -224.009 -258.551 -224.009 -685.759 GPRESSURE: 44214500 -182.489 89.8907 -373.241 139.056 468.488 -249.256 -290.153 -246.754 -681.644 PRESSAVG: 44214500 24.0144 0.240251 -13.7391 0.240251 5.42101 13.443 -13.7391 13.443 -41.8686 GPRESSAVG: 44214500 24.65 0.653912 -11.9706 0.738145 4.49668 13.1748 -15.9279 12.9962 -42.2324 TIMING: 44214500 CPU: 27869.8, 0.00845205/step Wall: 27869.8, 0.00845205/step, 13.5831 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44214500 1814.7023 10467.8057 6870.7501 83.5768 -67716.2386 -624.8036 0.0000 0.0000 21851.4227 -27252.7845 308.7935 -49104.2072 -27086.9836 310.0289 -136.8235 -131.8817 312916.9545 -4.1444 -4.3619 LDB: ============= START OF LOAD BALANCING ============== 27873.7 LDB: ============== END OF LOAD BALANCING =============== 27873.7 LDB: =============== DONE WITH MIGRATION ================ 27873.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27874.1 LDB: Largest compute 952 load 0.043678 is 14.7% of average load 0.296234 LDB: Average compute 0.010158 is 3.4% of average load 0.296234 LDB: TIME 27874.1 LOAD: AVG 0.296234 MAX 0.321741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27874.1 LOAD: AVG 0.296234 MAX 0.321741 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27874.1 LOAD: AVG 0.296234 MAX 0.311918 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27874.1 LDB: =============== DONE WITH MIGRATION ================ 27874.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44215000 WRITING COORDINATES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44215000 135.556 -111.738 213.81 -111.738 -137.767 218.463 213.81 218.463 -399.884 GPRESSURE: 44215000 -120.546 52.1489 -15.2266 -232.937 125.608 69.1307 223.701 220.119 -372.876 PRESSAVG: 44215000 -5.13725 24.2706 27.8456 24.2706 -31.9887 -46.2925 27.8456 -46.2925 -8.8486 GPRESSAVG: 44215000 -6.13808 23.9324 28.5451 23.2758 -31.4517 -45.7986 26.456 -46.6978 -7.6108 TIMING: 44215000 CPU: 27874, 0.00839028/step Wall: 27874, 0.00839028/step, 13.4827 hours remaining, 3845.406250 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: 44215000 1877.5584 10304.7199 6907.2906 94.7635 -68027.8866 -441.4149 0.0000 0.0000 21969.6746 -27315.2945 310.4646 -49284.9691 -27145.4871 310.0295 -134.0316 -122.6045 310741.2568 -15.3249 -15.0669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44215000 PRESSURE: 44215500 275.93 -65.3706 -428.251 -65.3706 491.57 54.7635 -428.251 54.7635 -391.295 GPRESSURE: 44215500 291.146 -188.031 -544.023 -107.073 449.056 158.712 -342.641 -84.281 -271.677 PRESSAVG: 44215500 -67.9201 30.3166 47.7457 30.3166 1.15345 26.5225 47.7457 26.5225 6.21992 GPRESSAVG: 44215500 -68.5195 29.6784 46.9561 30.2075 1.71191 26.1009 51.5457 30.1257 5.03033 TIMING: 44215500 CPU: 27878.2, 0.00840327/step Wall: 27878.2, 0.00840327/step, 13.5024 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44215500 1919.6157 10324.4218 6896.0611 88.7076 -67854.0757 -540.0429 0.0000 0.0000 22156.7825 -27008.5299 313.1087 -49165.3123 -26828.2456 311.3761 125.4018 156.1751 311422.4767 -20.1823 -20.5924 PRESSURE: 44216000 277.353 -217.487 96.6287 -217.487 157.348 221.215 96.6287 221.215 -870.326 GPRESSURE: 44216000 353.411 -83.7032 136.011 -95.267 189.229 277.224 -234.029 61.1521 -899.801 PRESSAVG: 44216000 3.78178 24.2193 -45.1458 24.2193 40.8243 28.5655 -45.1458 28.5655 -14.8983 GPRESSAVG: 44216000 3.28136 24.4245 -46.0022 23.7981 40.3492 28.0125 -44.0758 28.4567 -12.5825 TIMING: 44216000 CPU: 27882.4, 0.00840869/step Wall: 27882.4, 0.00840869/step, 13.51 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44216000 1865.4786 10439.1331 6911.7268 88.5320 -67810.9209 -766.6570 0.0000 0.0000 22062.3082 -27210.3991 311.7736 -49272.7073 -27043.6700 310.9293 -145.2082 -119.0537 309902.9760 9.9026 10.3494 LDB: ============= START OF LOAD BALANCING ============== 27887.2 LDB: ============== END OF LOAD BALANCING =============== 27887.2 LDB: =============== DONE WITH MIGRATION ================ 27887.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27887.5 LDB: Largest compute 952 load 0.042207 is 14.1% of average load 0.298594 LDB: Average compute 0.010240 is 3.4% of average load 0.298594 LDB: TIME 27887.5 LOAD: AVG 0.298594 MAX 0.322046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27887.5 LOAD: AVG 0.298594 MAX 0.322046 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27887.5 LOAD: AVG 0.298594 MAX 0.314705 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27887.5 LDB: =============== DONE WITH MIGRATION ================ 27887.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44216500 -445.5 52.0356 359.018 52.0356 -113.085 -385.569 359.018 -385.569 -638.741 GPRESSURE: 44216500 -454.461 84.1816 353.493 26.0994 -68.0885 -338.779 332.418 -150.651 -685.465 PRESSAVG: 44216500 -92.3416 8.24334 -52.9344 8.24334 87.3395 -25.8888 -52.9344 -25.8888 -22.6609 GPRESSAVG: 44216500 -92.8566 8.12686 -53.1299 9.15968 85.9195 -26.1901 -54.0735 -25.7861 -23.8017 TIMING: 44216500 CPU: 27886.6, 0.00840447/step Wall: 27886.6, 0.00840447/step, 13.502 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44216500 1940.2425 10570.0475 6859.4300 89.6017 -67465.0207 -992.6364 0.0000 0.0000 21995.3710 -27002.9645 310.8277 -48998.3355 -26830.8806 311.1477 -399.1086 -402.6715 310708.1028 -9.2210 -10.2463 PRESSURE: 44217000 -35.4792 -106.545 -24.0572 -106.545 713.098 54.7357 -24.0572 54.7357 -493.243 GPRESSURE: 44217000 -30.0568 -1.08269 -69.9046 121.54 668.284 -22.854 -35.0796 70.8492 -321.068 PRESSAVG: 44217000 -26.0549 -22.9464 50.0847 -22.9464 96.6893 -38.457 50.0847 -38.457 -0.494678 GPRESSAVG: 44217000 -25.2571 -21.6231 51.0591 -23.3183 95.7936 -36.4197 48.7734 -41.2306 -2.79047 TIMING: 44217000 CPU: 27890.8, 0.00837671/step Wall: 27890.8, 0.00837671/step, 13.4563 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44217000 1883.4030 10497.9234 6851.2644 82.6940 -67868.8951 -832.3936 0.0000 0.0000 22154.0750 -27231.9289 313.0704 -49386.0040 -27058.8102 312.0683 61.4585 105.7196 309534.9680 23.3799 22.5820 PRESSURE: 44217500 268.404 123.943 -106.064 123.943 -102.484 -139.242 -106.064 -139.242 151.994 GPRESSURE: 44217500 227.529 336.164 -216.722 173.504 61.0765 -336.066 134.214 -102.49 116.318 PRESSAVG: 44217500 10.1501 7.53948 49.4791 7.53948 -51.2543 0.853073 49.4791 0.853073 -3.71277 GPRESSAVG: 44217500 10.344 8.9282 50.588 8.51163 -52.0162 -1.69953 48.642 2.89413 -3.37434 TIMING: 44217500 CPU: 27895, 0.0084568/step Wall: 27895, 0.0084568/step, 13.5837 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44217500 1868.6862 10415.3922 6844.3725 78.9660 -67932.9262 -549.3161 0.0000 0.0000 21869.4905 -27405.3349 309.0488 -49274.8254 -27229.9762 309.6929 105.9713 134.9745 311295.4984 -14.9390 -15.0155 LDB: ============= START OF LOAD BALANCING ============== 27900.6 LDB: ============== END OF LOAD BALANCING =============== 27900.6 LDB: =============== DONE WITH MIGRATION ================ 27900.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27901 LDB: Largest compute 952 load 0.041635 is 14.1% of average load 0.296301 LDB: Average compute 0.010164 is 3.4% of average load 0.296301 LDB: TIME 27901 LOAD: AVG 0.296301 MAX 0.320219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27901 LOAD: AVG 0.296301 MAX 0.320219 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27901 LOAD: AVG 0.296301 MAX 0.312356 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27901 LDB: =============== DONE WITH MIGRATION ================ 27901 Info: useSync: 1 useProxySync: 0 PRESSURE: 44218000 -16.8482 -2.8731 -36.5469 -2.8731 -412.126 133.152 -36.5469 133.152 -90.1575 GPRESSURE: 44218000 -79.6602 26.996 40.6403 44.6358 -418.003 75.3588 -126.159 187.123 31.1171 PRESSAVG: 44218000 -19.3263 23.1242 -7.92659 23.1242 -16.0543 0.473635 -7.92659 0.473635 20.1627 GPRESSAVG: 44218000 -18.5787 22.391 -8.89748 19.6656 -14.2731 1.70947 -9.56075 -1.15166 20.3237 TIMING: 44218000 CPU: 27899.3, 0.00844218/step Wall: 27899.3, 0.00844218/step, 13.5591 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44218000 1917.2547 10458.7798 6819.4051 82.2037 -67836.7223 -470.9263 0.0000 0.0000 21954.7009 -27075.3045 310.2530 -49030.0054 -26904.1498 310.1685 -173.0438 -155.5153 311842.9035 -5.0726 -4.1760 PRESSURE: 44218500 -123.549 -291.829 -106.71 -291.829 546.302 149.721 -106.71 149.721 -345.146 GPRESSURE: 44218500 -49.3419 -12.6833 3.1702 -138.873 527.384 167.779 -188.176 168.514 -276.137 PRESSAVG: 44218500 25.2228 -22.1923 -5.68491 -22.1923 2.66206 -55.5527 -5.68491 -55.5527 -12.9969 GPRESSAVG: 44218500 24.1548 -23.6961 -7.74601 -21.1348 2.84687 -55.7558 -4.60961 -55.9174 -12.1488 TIMING: 44218500 CPU: 27903.4, 0.00835612/step Wall: 27903.4, 0.00835612/step, 13.4197 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44218500 1945.3191 10360.3630 6856.6046 72.2201 -67711.0088 -682.2111 0.0000 0.0000 21939.1613 -27219.5517 310.0334 -49158.7130 -27049.4611 311.3707 25.8690 67.3016 311320.5463 4.9627 4.9510 PRESSURE: 44219000 200.184 310.582 267.825 310.582 113.282 71.0311 267.825 71.0311 506.333 GPRESSURE: 44219000 137.64 235.063 393.789 292.484 228.323 88.8266 347.946 -24.0591 471.355 PRESSAVG: 44219000 62.7302 28.5501 63.3281 28.5501 -68.1811 36.5814 63.3281 36.5814 -2.72511 GPRESSAVG: 44219000 61.4824 27.259 62.5809 27.1799 -69.0909 35.055 64.906 36.698 -3.53249 TIMING: 44219000 CPU: 27907.6, 0.00831377/step Wall: 27907.6, 0.00831377/step, 13.3505 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44219000 1875.9460 10214.4478 6837.6001 82.7256 -67866.4151 -575.4628 0.0000 0.0000 22075.0732 -27356.0853 311.9540 -49431.1584 -27179.9902 310.1482 273.2661 279.1058 310632.5521 -2.7253 -3.7137 PRESSURE: 44219500 257.451 -143.988 55.9685 -143.988 29.9492 21.8666 55.9685 21.8666 -172.895 GPRESSURE: 44219500 142.099 -230.266 236.989 7.58087 205.655 16.7952 1.36161 83.5838 -144.803 PRESSAVG: 44219500 18.4695 -21.4846 27.8995 -21.4846 -7.91304 52.1818 27.8995 52.1818 -30.7237 GPRESSAVG: 44219500 18.9117 -21.6463 26.9751 -19.1791 -8.64085 53.5533 27.2165 51.2706 -30.4285 TIMING: 44219500 CPU: 27911.7, 0.00829714/step Wall: 27911.7, 0.00829714/step, 13.3227 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44219500 1856.4386 10329.3431 6798.8913 81.1774 -67671.5022 -534.4187 0.0000 0.0000 21839.5421 -27300.5285 308.6256 -49140.0705 -27137.0483 309.9130 38.1683 67.6502 310154.6666 -6.7224 -6.7192 LDB: ============= START OF LOAD BALANCING ============== 27914 LDB: ============== END OF LOAD BALANCING =============== 27914 LDB: =============== DONE WITH MIGRATION ================ 27914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27914.3 LDB: Largest compute 952 load 0.041100 is 13.8% of average load 0.296763 LDB: Average compute 0.010213 is 3.4% of average load 0.296763 LDB: TIME 27914.3 LOAD: AVG 0.296763 MAX 0.317518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27914.3 LOAD: AVG 0.296763 MAX 0.317518 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27914.3 LOAD: AVG 0.296763 MAX 0.313019 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27914.3 LDB: =============== DONE WITH MIGRATION ================ 27914.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44220000 WRITING COORDINATES TO RESTART FILE AT STEP 44220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44220000 202.657 91.2209 -26.8311 91.2209 -520.55 403.821 -26.8311 403.821 -167.1 GPRESSURE: 44220000 188.928 96.889 7.0618 -37.9887 -484.505 293.329 131.64 527.36 -175.197 PRESSAVG: 44220000 55.2595 -24.659 16.2684 -24.659 -52.4856 57.7305 16.2684 57.7305 15.1561 GPRESSAVG: 44220000 56.4138 -24.6222 15.784 -26.7907 -53.1541 56.8104 16.4822 53.538 14.3261 TIMING: 44220000 CPU: 27916, 0.0084149/step Wall: 27916, 0.0084149/step, 13.5106 hours remaining, 3845.406250 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: 44220000 1895.5912 10392.1168 6843.0386 76.8743 -67600.9680 -638.7223 0.0000 0.0000 21909.0180 -27123.0514 309.6074 -49032.0695 -26952.6370 310.3522 -161.6642 -156.9246 311167.0738 5.9767 5.8619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44220000 PRESSURE: 44220500 -325.406 -66.1771 -120.998 -66.1771 -465.305 -123.508 -120.998 -123.508 -87.7789 GPRESSURE: 44220500 -332.412 -93.7329 -167.865 -60.6939 -339.178 -169.955 16.9553 -104.594 -126.671 PRESSAVG: 44220500 6.81337 -41.0696 73.3738 -41.0696 -13.2488 55.4447 73.3738 55.4447 9.3093 GPRESSAVG: 44220500 7.1461 -42.8347 72.3307 -41.4928 -13.0987 52.904 73.2063 54.707 10.3045 TIMING: 44220500 CPU: 27920.2, 0.00840626/step Wall: 27920.2, 0.00840626/step, 13.4955 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44220500 1886.9509 10301.8177 6838.3118 77.8290 -67601.7163 -707.5781 0.0000 0.0000 22208.6019 -26995.7831 313.8410 -49204.3850 -26827.6417 310.9452 -292.8302 -266.0870 311595.6786 0.9580 1.4506 PRESSURE: 44221000 -775.326 -208.019 -70.4473 -208.019 -103.825 79.2426 -70.4473 79.2426 -282.296 GPRESSURE: 44221000 -725.422 -250.751 -30.7744 -196.309 -162.789 1.8467 59.4964 88.3131 -205.151 PRESSAVG: 44221000 -49.928 -49.0074 44.1169 -49.0074 95.0222 -22.2005 44.1169 -22.2005 -18.7706 GPRESSAVG: 44221000 -49.9322 -50.5726 44.5376 -48.1118 93.6232 -20.6445 43.7018 -23.6688 -19.3951 TIMING: 44221000 CPU: 27924.3, 0.00837218/step Wall: 27924.3, 0.00837218/step, 13.4397 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44221000 1864.8215 10316.6694 6847.5792 86.2306 -67807.6550 -728.6885 0.0000 0.0000 21973.4994 -27447.5435 310.5186 -49421.0429 -27278.8277 311.0531 -387.1487 -364.4541 311542.3824 8.7745 8.0986 LDB: ============= START OF LOAD BALANCING ============== 27927.4 LDB: ============== END OF LOAD BALANCING =============== 27927.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27927.4 LDB: ============= START OF LOAD BALANCING ============== 27927.7 LDB: Largest compute 952 load 0.040552 is 13.7% of average load 0.296410 LDB: Average compute 0.010173 is 3.4% of average load 0.296410 LDB: TIME 27927.7 LOAD: AVG 0.29641 MAX 0.316819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27927.7 LOAD: AVG 0.29641 MAX 0.316819 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27927.7 LOAD: AVG 0.29641 MAX 0.312497 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27927.7 LDB: =============== DONE WITH MIGRATION ================ 27927.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44221500 201.88 -176.528 80.4106 -176.528 -302.471 370.075 80.4106 370.075 -452.083 GPRESSURE: 44221500 61.0507 -117.359 15.564 -176.996 -289.613 421.591 91.2758 393.358 -219.362 PRESSAVG: 44221500 66.9622 -10.0507 22.3353 -10.0507 -57.7637 42.1018 22.3353 42.1018 -16.1668 GPRESSAVG: 44221500 67.2877 -9.70904 22.2699 -9.4435 -59.0473 42.1352 22.5641 43.3647 -15.6443 TIMING: 44221500 CPU: 27928.5, 0.00840217/step Wall: 27928.5, 0.00840217/step, 13.4867 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44221500 1863.1819 10338.4221 6833.1608 78.8315 -67731.1684 -646.8627 0.0000 0.0000 21802.7267 -27461.7082 308.1053 -49264.4349 -27291.5517 309.6682 -184.2247 -149.3080 310666.4693 -2.3228 -2.4680 PRESSURE: 44222000 126.448 -282.907 -203.442 -282.907 22.2619 -509.765 -203.442 -509.765 235.997 GPRESSURE: 44222000 240.327 -380.684 -66.6594 -222.448 -57.7282 -496.474 -412.363 -296.614 230.912 PRESSAVG: 44222000 11.4203 8.74517 26.7378 8.74517 -22.2416 2.584 26.7378 2.584 23.6921 GPRESSAVG: 44222000 10.2336 7.66781 28.7417 7.48227 -23.7634 0.453571 24.7667 6.18414 23.5405 TIMING: 44222000 CPU: 27932.7, 0.00835289/step Wall: 27932.7, 0.00835289/step, 13.4064 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44222000 1841.4028 10223.7625 6824.9713 86.7820 -67779.3316 -621.0546 0.0000 0.0000 21960.2230 -27463.2445 310.3310 -49423.4675 -27290.2114 309.1598 128.2354 137.8370 310723.0287 4.2903 3.3369 PRESSURE: 44222500 205.459 32.4719 332.742 32.4719 457.968 -98.0283 332.742 -98.0283 117.723 GPRESSURE: 44222500 201.177 114.559 305.443 192.768 451.901 -187.006 213.566 -193.19 164.49 PRESSAVG: 44222500 68.4676 16.4856 -59.3476 16.4856 -60.5269 -20.1161 -59.3476 -20.1161 16.0902 GPRESSAVG: 44222500 68.5058 18.4179 -58.8816 18.3504 -59.404 -17.4447 -56.5784 -20.4321 15.4816 TIMING: 44222500 CPU: 27936.9, 0.00839549/step Wall: 27936.9, 0.00839549/step, 13.4736 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44222500 1882.0430 10349.3094 6825.6288 85.9528 -68095.0528 -507.0736 0.0000 0.0000 21838.8235 -27620.3689 308.6154 -49459.1924 -27447.4329 309.4594 260.3832 272.5225 310698.0643 8.0103 8.1945 LDB: ============= START OF LOAD BALANCING ============== 27940.8 LDB: ============== END OF LOAD BALANCING =============== 27940.8 LDB: =============== DONE WITH MIGRATION ================ 27940.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27941.2 LDB: Largest compute 952 load 0.040648 is 13.7% of average load 0.297117 LDB: Average compute 0.010217 is 3.4% of average load 0.297117 LDB: TIME 27941.2 LOAD: AVG 0.297117 MAX 0.320344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27941.2 LOAD: AVG 0.297117 MAX 0.320344 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27941.2 LOAD: AVG 0.297117 MAX 0.312496 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27941.2 LDB: =============== DONE WITH MIGRATION ================ 27941.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44223000 30.511 -63.4619 -69.4879 -63.4619 408.805 -127.638 -69.4879 -127.638 364.929 GPRESSURE: 44223000 -52.7248 137.974 -50.3054 78.2479 388.608 -47.3823 1.08225 -275.774 445.341 PRESSAVG: 44223000 0.46368 42.9738 35.5844 42.9738 -36.8603 6.68307 35.5844 6.68307 -12.925 GPRESSAVG: 44223000 0.161343 43.5958 35.267 42.8084 -38.8488 5.10274 36.3553 8.01104 -13.5476 TIMING: 44223000 CPU: 27941.1, 0.00838028/step Wall: 27941.1, 0.00838028/step, 13.448 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44223000 1848.4124 10347.5397 6802.2899 90.4556 -67511.4365 -765.1284 0.0000 0.0000 22033.9117 -27153.9555 311.3723 -49187.8671 -26972.8661 309.7179 268.0819 260.4079 311772.3682 -16.4405 -17.4117 PRESSURE: 44223500 692.474 -285.191 402.582 -285.191 608.268 43.6678 402.582 43.6678 -148.306 GPRESSURE: 44223500 554.661 -162.254 249.301 -215.516 635.648 63.2661 362.434 -49.901 17.05 PRESSAVG: 44223500 23.8434 27.2175 70.9375 27.2175 70.2436 -10.9703 70.9375 -10.9703 28.3023 GPRESSAVG: 44223500 25.9685 26.9968 70.2493 25.8509 70.4491 -11.8276 69.7628 -9.53055 26.5629 TIMING: 44223500 CPU: 27945.3, 0.00837572/step Wall: 27945.3, 0.00837572/step, 13.4395 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44223500 1822.4639 10253.1726 6868.2395 92.1982 -67738.7242 -484.6874 0.0000 0.0000 22013.4895 -27173.8480 311.0837 -49187.3374 -26999.4834 310.5232 384.1453 402.4528 310827.8761 40.7964 40.9935 PRESSURE: 44224000 3.06832 26.9599 -210.704 26.9599 -136.496 17.7113 -210.704 17.7113 -223.053 GPRESSURE: 44224000 -34.5243 199.681 -295.524 95.7507 -133.022 109.941 -100.351 -72.8034 -91.4121 PRESSAVG: 44224000 0.697409 -33.5094 48.8178 -33.5094 -52.6008 -53.958 48.8178 -53.958 -26.6988 GPRESSAVG: 44224000 2.32397 -32.6122 49.8849 -35.2432 -53.5285 -53.7472 47.4375 -55.0023 -26.2676 TIMING: 44224000 CPU: 27949.5, 0.00832297/step Wall: 27949.5, 0.00832297/step, 13.3537 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44224000 1837.5462 10315.0028 6856.1677 73.4262 -67896.8789 -638.5858 0.0000 0.0000 22201.0064 -27252.3154 313.7336 -49453.3218 -27081.1673 310.0235 -118.8271 -86.3194 311376.1934 -26.2008 -25.8241 LDB: ============= START OF LOAD BALANCING ============== 27954.2 LDB: ============== END OF LOAD BALANCING =============== 27954.2 LDB: =============== DONE WITH MIGRATION ================ 27954.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27954.6 LDB: Largest compute 952 load 0.038275 is 12.9% of average load 0.296427 LDB: Average compute 0.010182 is 3.4% of average load 0.296427 LDB: TIME 27954.6 LOAD: AVG 0.296427 MAX 0.320379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27954.6 LOAD: AVG 0.296427 MAX 0.320379 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27954.6 LOAD: AVG 0.296427 MAX 0.311934 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27954.6 LDB: =============== DONE WITH MIGRATION ================ 27954.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44224500 -264.92 482.113 -89.3464 482.113 53.1901 -80.2788 -89.3464 -80.2788 -364.983 GPRESSURE: 44224500 -103.707 550.743 -175.929 460.076 60.6635 -269.83 -225.682 -12.8301 -413.225 PRESSAVG: 44224500 18.8892 38.1598 68.3926 38.1598 -9.73104 10.0154 68.3926 10.0154 -4.96686 GPRESSAVG: 44224500 18.0398 35.7676 67.7852 39.6876 -8.75023 9.22461 68.451 10.8106 -5.33375 TIMING: 44224500 CPU: 27953.7, 0.0084106/step Wall: 27953.7, 0.0084106/step, 13.4932 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44224500 1873.4183 10352.9654 6834.9575 81.2489 -67637.8223 -720.9455 0.0000 0.0000 21702.5991 -27513.5787 306.6904 -49216.1778 -27347.1410 309.5716 -192.2377 -152.0896 311479.1031 1.3971 1.3186 WRITING COORDINATES TO DCD FILE AT STEP 44225000 WRITING COORDINATES TO RESTART FILE AT STEP 44225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44225000 -257.078 -269.525 289.836 -269.525 843.906 -112.277 289.836 -112.277 -338.278 GPRESSURE: 44225000 -219.599 -41.9402 262.115 -272.104 765.006 -191.519 504.472 19.9937 -226.444 PRESSAVG: 44225000 20.9343 31.9574 -0.337245 31.9574 1.98107 -7.84395 -0.337245 -7.84395 17.0391 GPRESSAVG: 44225000 19.6996 34.3619 -2.94996 32.073 2.20718 -6.37773 2.04932 -10.4185 18.5126 TIMING: 44225000 CPU: 27957.9, 0.00843719/step Wall: 27957.9, 0.00843719/step, 13.5347 hours remaining, 3845.406250 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: 44225000 1826.3480 10421.7223 6898.2320 88.1340 -68171.0254 -412.0700 0.0000 0.0000 21891.2360 -27457.4230 309.3561 -49348.6590 -27280.9809 308.6018 82.8499 106.3208 311006.3383 13.3181 13.4731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44225000 PRESSURE: 44225500 -22.3012 -305.565 256.387 -305.565 -350.859 133.785 256.387 133.785 -34.3654 GPRESSURE: 44225500 -9.24164 -303.125 145.227 -74.2167 -232.098 -55.0379 113.651 100.85 -82.16 PRESSAVG: 44225500 37.2569 -13.4524 27.1066 -13.4524 -51.5576 28.1344 27.1066 28.1344 -1.1401 GPRESSAVG: 44225500 37.121 -17.4516 30.3565 -13.3141 -50.5266 27.532 28.4841 30.0901 -3.76367 TIMING: 44225500 CPU: 27962.1, 0.00837631/step Wall: 27962.1, 0.00837631/step, 13.4358 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44225500 1878.2775 10407.8782 6890.5314 90.7798 -67772.1075 -778.6448 0.0000 0.0000 21858.5793 -27424.7061 308.8946 -49283.2854 -27257.1363 308.7323 -135.8420 -107.8333 310146.8799 -5.1470 -5.7231 LDB: ============= START OF LOAD BALANCING ============== 27967.7 LDB: ============== END OF LOAD BALANCING =============== 27967.7 LDB: =============== DONE WITH MIGRATION ================ 27967.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27968 LDB: Largest compute 754 load 0.041618 is 14.0% of average load 0.297343 LDB: Average compute 0.010220 is 3.4% of average load 0.297343 LDB: TIME 27968 LOAD: AVG 0.297343 MAX 0.321337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27968 LOAD: AVG 0.297343 MAX 0.321337 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27968 LOAD: AVG 0.297343 MAX 0.313287 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27968 LDB: =============== DONE WITH MIGRATION ================ 27968 Info: useSync: 1 useProxySync: 0 PRESSURE: 44226000 12.6419 312.453 -53.5344 312.453 531.604 -369.631 -53.5344 -369.631 -415.696 GPRESSURE: 44226000 5.7614 345.989 -12.182 513.806 476.438 -424.227 37.7716 -151.077 -234.098 PRESSAVG: 44226000 -33.6455 -31.6749 30.2004 -31.6749 9.11213 -32.7101 30.2004 -32.7101 33.422 GPRESSAVG: 44226000 -34.3041 -31.896 29.2533 -32.8353 7.11518 -32.8322 30.4566 -32.4908 33.1899 TIMING: 44226000 CPU: 27966.3, 0.00844252/step Wall: 27966.3, 0.00844252/step, 13.5409 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44226000 1897.6312 10367.1093 6843.6939 89.8473 -68102.2394 -596.0791 0.0000 0.0000 22019.3006 -27480.7362 311.1659 -49500.0368 -27302.4903 310.9860 42.8499 82.7004 310083.8701 2.9629 2.0003 PRESSURE: 44226500 -199.105 -33.3457 -132.012 -33.3457 -387.594 16.9027 -132.012 16.9027 -781.107 GPRESSURE: 44226500 -323.387 -67.562 27.1531 154.888 -236.911 83.2722 -160.269 -84.5911 -725.114 PRESSAVG: 44226500 -40.823 19.633 32.9609 19.633 11.4919 58.1426 32.9609 58.1426 -12.6948 GPRESSAVG: 44226500 -40.3802 20.5652 32.3297 17.7434 11.4015 57.0826 35.708 57.7726 -11.797 TIMING: 44226500 CPU: 27970.5, 0.00839098/step Wall: 27970.5, 0.00839098/step, 13.457 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44226500 1841.7468 10467.2005 6806.5160 82.5276 -68081.8619 -620.0492 0.0000 0.0000 22089.6438 -27414.2763 312.1599 -49503.9201 -27236.3930 308.7147 -455.9352 -428.4710 310231.1692 -14.0086 -13.5919 PRESSURE: 44227000 354.371 97.661 446.772 97.661 -158.134 252.1 446.772 252.1 -229.414 GPRESSURE: 44227000 143.762 272.502 351.882 8.04938 -70.5493 213.273 417.115 232.987 -130.083 PRESSAVG: 44227000 15.394 20.3279 102.393 20.3279 -9.99145 20.68 102.393 20.68 -12.5907 GPRESSAVG: 44227000 13.1185 19.7565 103.708 20.7707 -7.11427 19.7721 103.887 22.68 -12.8042 TIMING: 44227000 CPU: 27974.7, 0.00837177/step Wall: 27974.7, 0.00837177/step, 13.4251 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44227000 1926.1180 10419.1875 6842.3012 81.9785 -68064.5679 -608.2524 0.0000 0.0000 21978.8784 -27424.3566 310.5946 -49403.2350 -27255.5304 310.3040 -11.0589 -18.9567 310304.3437 -2.3961 -2.2666 PRESSURE: 44227500 -323.684 262.04 -133.251 262.04 -642.446 -39.4697 -133.251 -39.4697 -630.11 GPRESSURE: 44227500 -289.589 368.015 -53.4835 113.417 -598.671 -85.6315 -70.564 79.0333 -607.098 PRESSAVG: 44227500 24.1337 -51.0741 35.5833 -51.0741 -87.129 2.2521 35.5833 2.2521 4.15103 GPRESSAVG: 44227500 23.4519 -51.8535 34.6972 -49.3855 -86.3413 1.04011 36.4867 3.58695 2.89623 TIMING: 44227500 CPU: 27978.8, 0.0083229/step Wall: 27978.8, 0.0083229/step, 13.3455 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44227500 1839.0087 10408.0602 6835.3023 71.1186 -67773.3922 -716.1541 0.0000 0.0000 21919.0829 -27416.9736 309.7496 -49336.0565 -27247.2141 309.4574 -532.0800 -498.4525 311011.2576 -19.6147 -19.9977 LDB: ============= START OF LOAD BALANCING ============== 27981.1 LDB: ============== END OF LOAD BALANCING =============== 27981.1 LDB: =============== DONE WITH MIGRATION ================ 27981.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27981.4 LDB: Largest compute 754 load 0.038491 is 12.9% of average load 0.297966 LDB: Average compute 0.010254 is 3.4% of average load 0.297966 LDB: TIME 27981.4 LOAD: AVG 0.297966 MAX 0.316803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27981.4 LOAD: AVG 0.297966 MAX 0.316803 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27981.4 LOAD: AVG 0.297966 MAX 0.314229 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27981.4 LDB: =============== DONE WITH MIGRATION ================ 27981.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44228000 -488.359 42.685 -350.805 42.685 -34.8066 -134.444 -350.805 -134.444 -482.58 GPRESSURE: 44228000 -532.552 187.177 -247.601 124.471 -94.0832 -213.869 -294.265 109.19 -401.173 PRESSAVG: 44228000 -53.0006 10.8553 27.6452 10.8553 47.1712 10.8117 27.6452 10.8117 24.0488 GPRESSAVG: 44228000 -51.6376 10.3864 28.4328 14.1284 49.2646 12.7693 28.0597 8.51728 25.57 TIMING: 44228000 CPU: 27983.1, 0.0084424/step Wall: 27983.1, 0.00844239/step, 13.536 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44228000 1895.4929 10329.3790 6872.1366 76.8508 -67485.5825 -885.9512 0.0000 0.0000 22104.1936 -27093.4807 312.3655 -49197.6743 -26920.5363 310.7169 -335.2485 -342.6026 310492.5284 6.0731 7.7323 PRESSURE: 44228500 -220.826 -264.933 10.0225 -264.933 427.701 299.704 10.0225 299.704 -926.406 GPRESSURE: 44228500 -287.714 -337.626 -125.117 -72.311 408.061 208.737 69.3504 128.631 -757.897 PRESSAVG: 44228500 -2.07227 11.2828 8.85159 11.2828 14.2171 -27.5635 8.85159 -27.5635 19.8371 GPRESSAVG: 44228500 -5.39304 11.7927 7.09486 11.6068 15.4957 -27.4346 7.45632 -28.6615 22.1249 TIMING: 44228500 CPU: 27987.3, 0.00839173/step Wall: 27987.3, 0.00839173/step, 13.4536 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44228500 1857.5692 10105.2917 6851.2618 81.4439 -67813.0294 -661.1993 0.0000 0.0000 22053.3151 -27525.3471 311.6465 -49578.6622 -27341.1271 310.1380 -239.8436 -212.5168 309741.3297 10.6606 10.7425 PRESSURE: 44229000 278.598 -121.872 -179.602 -121.872 155.377 -26.0035 -179.602 -26.0035 -554.137 GPRESSURE: 44229000 352.285 -175.138 -74.5371 -131.02 212.734 -269.059 -299.609 112.647 -692.063 PRESSAVG: 44229000 -14.618 -46.892 -1.09048 -46.892 22.3383 -73.6203 -1.09048 -73.6203 -19.2311 GPRESSAVG: 44229000 -15.0491 -45.182 -0.205757 -45.4455 22.4694 -73.2741 -1.45317 -74.2152 -21.9331 TIMING: 44229000 CPU: 27991.4, 0.00837821/step Wall: 27991.4, 0.00837821/step, 13.4307 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44229000 1850.4829 10487.6394 6833.1151 86.3339 -67941.0074 -640.6857 0.0000 0.0000 22080.5305 -27243.5913 312.0311 -49324.1218 -27070.3159 309.9162 -40.0540 -42.3481 310044.6624 -3.8369 -4.8376 LDB: ============= START OF LOAD BALANCING ============== 27994.5 LDB: ============== END OF LOAD BALANCING =============== 27994.5 LDB: =============== DONE WITH MIGRATION ================ 27994.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27994.8 LDB: Largest compute 952 load 0.040732 is 13.7% of average load 0.296557 LDB: Average compute 0.010199 is 3.4% of average load 0.296557 LDB: TIME 27994.8 LOAD: AVG 0.296557 MAX 0.319617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 27994.8 LOAD: AVG 0.296557 MAX 0.319617 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 27994.8 LOAD: AVG 0.296557 MAX 0.312795 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 27994.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27994.9 PRESSURE: 44229500 117.48 -64.1254 248.668 -64.1254 511.876 56.2226 248.668 56.2226 207.281 GPRESSURE: 44229500 193.229 -84.0697 455.727 -268.067 483.705 70.2657 225.319 15.0326 228.297 PRESSAVG: 44229500 -37.5595 5.40144 49.7971 5.40144 38.0139 -83.7038 49.7971 -83.7038 -1.21206 GPRESSAVG: 44229500 -39.005 4.7826 49.7237 6.01909 37.6995 -85.3993 47.3256 -82.2121 0.342679 TIMING: 44229500 CPU: 27995.6, 0.00840424/step Wall: 27995.6, 0.00840424/step, 13.4713 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44229500 1824.9706 10369.3662 6875.6873 91.1811 -68211.3492 -454.2675 0.0000 0.0000 22030.4744 -27473.9371 311.3238 -49504.4116 -27292.6471 311.5917 278.8793 301.7439 309908.7552 -0.2525 -0.3210 WRITING COORDINATES TO DCD FILE AT STEP 44230000 WRITING COORDINATES TO RESTART FILE AT STEP 44230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44230000 -160.378 309.943 569.786 309.943 150.413 13.6015 569.786 13.6015 388.222 GPRESSURE: 44230000 26.5292 233.74 583.279 258.917 53.6336 188.498 521.061 48.7837 286.58 PRESSAVG: 44230000 -11.5464 -38.041 30.2756 -38.041 52.7909 -48.0513 30.2756 -48.0513 -4.45541 GPRESSAVG: 44230000 -10.0431 -36.0268 30.0291 -35.8226 52.8813 -46.3158 30.9907 -47.3886 -4.11752 TIMING: 44230000 CPU: 27999.9, 0.00847009/step Wall: 27999.9, 0.00847009/step, 13.5757 hours remaining, 3845.406250 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: 44230000 1867.3050 10222.4837 6818.5034 85.2312 -68166.4492 -533.0220 0.0000 0.0000 22017.0477 -27688.9002 311.1340 -49705.9479 -27514.7626 309.1617 126.0856 122.2475 309981.6657 12.2630 12.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44230000 WRITING VELOCITIES TO RESTART FILE AT STEP 44230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44230500 111.319 20.4557 -98.2535 20.4557 155.462 -249.504 -98.2535 -249.504 -98.4308 GPRESSURE: 44230500 19.0575 -54.1958 -30.9814 9.14686 290.901 -378.19 -167.148 -73.4961 -73.8264 PRESSAVG: 44230500 -21.9679 14.0385 69.6402 14.0385 20.2196 -41.1584 69.6402 -41.1584 2.46484 GPRESSAVG: 44230500 -22.0576 15.1129 68.8757 16.5271 22.2382 -42.933 68.0054 -42.684 0.524527 TIMING: 44230500 CPU: 28004.1, 0.00852455/step Wall: 28004.1, 0.00852455/step, 13.6618 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44230500 1814.2108 10465.2409 6911.3298 92.0918 -67866.5385 -664.7679 0.0000 0.0000 21800.6698 -27447.7633 308.0763 -49248.4332 -27272.4705 309.5573 56.1168 78.7106 310809.4749 0.2388 0.2350 LDB: ============= START OF LOAD BALANCING ============== 28008.1 LDB: ============== END OF LOAD BALANCING =============== 28008.1 LDB: =============== DONE WITH MIGRATION ================ 28008.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28008.4 LDB: Largest compute 952 load 0.044116 is 14.8% of average load 0.298201 LDB: Average compute 0.010269 is 3.4% of average load 0.298201 LDB: TIME 28008.4 LOAD: AVG 0.298201 MAX 0.320496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28008.4 LOAD: AVG 0.298201 MAX 0.320496 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28008.4 LOAD: AVG 0.298201 MAX 0.314042 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28008.4 LDB: =============== DONE WITH MIGRATION ================ 28008.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44231000 24.7865 221.608 -17.7726 221.608 938.101 179.88 -17.7726 179.88 -454.777 GPRESSURE: 44231000 184.154 353.59 -38.3192 257.175 756.82 53.5038 141.795 359.736 -323.694 PRESSAVG: 44231000 -13.582 16.1097 37.9282 16.1097 60.1547 5.75567 37.9282 5.75567 -5.5774 GPRESSAVG: 44231000 -14.2386 15.2264 38.4937 15.0688 62.0011 4.78371 39.5363 9.49163 -5.08366 TIMING: 44231000 CPU: 28008.4, 0.00847773/step Wall: 28008.4, 0.00847773/step, 13.5856 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44231000 1905.2616 10304.2239 6838.6470 77.2990 -67373.6660 -865.7197 0.0000 0.0000 21765.9702 -27347.9839 307.5859 -49113.9541 -27175.8824 309.6169 169.3702 205.7604 309800.1942 13.6651 14.2263 PRESSURE: 44231500 -11.2099 -79.3191 38.8047 -79.3191 -19.8253 1.74859 38.8047 1.74859 210.041 GPRESSURE: 44231500 76.3708 -11.9772 -36.24 -276.398 39.6856 -65.2745 227.549 -19.6141 94.2814 PRESSAVG: 44231500 10.8074 -1.81953 -1.4548 -1.81953 23.0365 14.6201 -1.4548 14.6201 19.7517 GPRESSAVG: 44231500 10.6917 -2.35635 -1.19563 -2.43954 22.3909 14.2275 -2.41103 11.5713 19.3175 TIMING: 44231500 CPU: 28012.6, 0.00841987/step Wall: 28012.6, 0.00841987/step, 13.4917 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44231500 1913.5698 10363.2672 6860.6492 84.2427 -67989.0677 -550.4249 0.0000 0.0000 21842.5974 -27475.1663 308.6688 -49317.7637 -27310.1592 310.0448 59.6686 70.1126 311252.1178 17.8652 17.4667 PRESSURE: 44232000 786.027 207.024 -288.032 207.024 502.687 -400.489 -288.032 -400.489 160.477 GPRESSURE: 44232000 699.462 117.29 -259.781 89.2623 621.047 -417.792 -289.304 -195.678 111.854 PRESSAVG: 44232000 23.1082 0.25253 34.1156 0.25253 46.1077 9.71156 34.1156 9.71156 -23.1931 GPRESSAVG: 44232000 24.0746 1.13 34.2737 -2.1138 45.4244 10.5549 31.225 11.2438 -23.7773 TIMING: 44232000 CPU: 28016.8, 0.00843114/step Wall: 28016.8, 0.00843114/step, 13.5086 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44232000 1878.1664 10366.4965 6868.7200 74.2703 -67982.8919 -492.7956 0.0000 0.0000 21980.3908 -27307.6435 310.6160 -49288.0343 -27137.2738 309.1707 483.0635 477.4543 310010.6716 15.3409 15.2406 LDB: ============= START OF LOAD BALANCING ============== 28021.6 LDB: ============== END OF LOAD BALANCING =============== 28021.6 LDB: =============== DONE WITH MIGRATION ================ 28021.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28021.9 LDB: Largest compute 952 load 0.042121 is 14.2% of average load 0.297082 LDB: Average compute 0.010229 is 3.4% of average load 0.297082 LDB: TIME 28021.9 LOAD: AVG 0.297082 MAX 0.323385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28021.9 LOAD: AVG 0.297082 MAX 0.323385 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28021.9 LOAD: AVG 0.297082 MAX 0.313324 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28021.9 LDB: =============== DONE WITH MIGRATION ================ 28021.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44232500 -324.137 -276.885 42.3932 -276.885 44.2891 -464.413 42.3932 -464.413 -335.489 GPRESSURE: 44232500 -304.425 -263.459 37.459 -101.088 -29.1943 -522.289 370.066 -332.878 -262.027 PRESSAVG: 44232500 -40.7128 -0.206476 6.43395 -0.206476 27.3761 -52.0139 6.43395 -52.0139 -1.05656 GPRESSAVG: 44232500 -40.7025 1.06107 5.83376 -1.73492 24.9269 -52.5555 5.90658 -53.1145 0.957385 TIMING: 44232500 CPU: 28021, 0.00844452/step Wall: 28021, 0.00844452/step, 13.5288 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44232500 1867.0454 10221.1580 6873.7867 91.7134 -67870.7736 -755.1328 0.0000 0.0000 21816.7760 -27755.4270 308.3039 -49572.2030 -27587.4324 308.8510 -205.1123 -198.5486 310554.1145 -4.7977 -4.9394 PRESSURE: 44233000 -209.906 -221.376 -308.711 -221.376 -180.436 -196.695 -308.711 -196.695 -153.701 GPRESSURE: 44233000 -269.588 -216.706 -265.08 -234.47 43.0692 -291.435 -298.365 -140.813 -135.39 PRESSAVG: 44233000 -14.7284 29.9576 -11.9382 29.9576 3.06778 -80.4663 -11.9382 -80.4663 -15.4887 GPRESSAVG: 44233000 -14.7888 27.7518 -11.164 29.34 4.24473 -80.385 -10.9416 -78.6542 -16.494 TIMING: 44233000 CPU: 28025.3, 0.00846072/step Wall: 28025.3, 0.00846072/step, 13.5536 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44233000 1893.4902 10300.6238 6825.0174 84.1272 -67982.0382 -604.3720 0.0000 0.0000 21741.2058 -27741.9456 307.2360 -49483.1514 -27571.5178 308.2474 -181.3476 -120.6361 309944.5691 -9.0498 -9.0127 PRESSURE: 44233500 130.258 -215.45 81.1933 -215.45 76.0797 92.5657 81.1933 92.5657 -311.217 GPRESSURE: 44233500 220.354 -221.307 170.258 -366.186 -27.1362 39.179 135.375 153.77 -217.612 PRESSAVG: 44233500 -67.2553 11.5072 21.6124 11.5072 28.2574 -2.19397 21.6124 -2.19397 -14.6069 GPRESSAVG: 44233500 -64.9854 12.7203 19.9906 11.8238 26.263 -0.872639 25.0099 -1.17464 -15.471 TIMING: 44233500 CPU: 28029.5, 0.00842169/step Wall: 28029.5, 0.00842169/step, 13.4899 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44233500 1844.5302 10361.6429 6834.1187 89.6273 -68076.0020 -605.7404 0.0000 0.0000 21852.6077 -27699.2156 308.8102 -49551.8233 -27527.3493 308.6176 -34.9599 -8.1315 310780.0231 -17.8683 -18.0645 LDB: ============= START OF LOAD BALANCING ============== 28035.1 LDB: ============== END OF LOAD BALANCING =============== 28035.1 LDB: =============== DONE WITH MIGRATION ================ 28035.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28035.4 LDB: Largest compute 952 load 0.041447 is 14.0% of average load 0.296123 LDB: Average compute 0.010163 is 3.4% of average load 0.296123 LDB: TIME 28035.4 LOAD: AVG 0.296123 MAX 0.318785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28035.4 LOAD: AVG 0.296123 MAX 0.318785 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28035.4 LOAD: AVG 0.296123 MAX 0.311841 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28035.4 LDB: =============== DONE WITH MIGRATION ================ 28035.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44234000 -592.52 379.567 320.49 379.567 -1019.5 -316.693 320.49 -316.693 -301.034 GPRESSURE: 44234000 -692.646 321.248 493.899 502.821 -868.198 -300.817 237.003 -283.127 -227.198 PRESSAVG: 44234000 -69.4998 31.4682 44.7527 31.4682 20.6748 24.4429 44.7527 24.4429 -9.8145 GPRESSAVG: 44234000 -70.3282 31.4263 46.3036 32.6591 21.2048 24.6824 43.1298 23.0018 -9.1154 TIMING: 44234000 CPU: 28033.7, 0.00843302/step Wall: 28033.7, 0.00843302/step, 13.5069 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44234000 1830.7109 10236.8451 6826.6886 93.7668 -67561.1428 -808.9677 0.0000 0.0000 21856.1715 -27525.9276 308.8606 -49382.0991 -27361.2786 307.3473 -637.6843 -596.0139 312961.1134 -19.5465 -19.4129 PRESSURE: 44234500 69.4077 208.381 -734.571 208.381 517.099 -231.036 -734.571 -231.036 37.1849 GPRESSURE: 44234500 114.229 230.784 -658.068 49.8342 521.891 -183.869 -431.897 -309.382 22.9768 PRESSAVG: 44234500 10.2727 -82.087 76.7805 -82.087 -30.3633 5.17321 76.7805 5.17321 7.17657 GPRESSAVG: 44234500 12.9614 -81.1674 76.0501 -82.1523 -31.2288 6.04325 77.8366 4.73691 6.7543 TIMING: 44234500 CPU: 28037.9, 0.00837772/step Wall: 28037.9, 0.00837772/step, 13.4171 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44234500 1824.7127 10270.1948 6848.8658 83.0258 -67806.1942 -551.0359 0.0000 0.0000 21882.4353 -27447.9957 309.2317 -49330.4310 -27280.7421 309.0365 207.8972 219.6988 311673.2217 -4.3047 -3.8377 PRESSURE: 44235000 760.877 374.646 87.161 374.646 -376.568 -265.333 87.161 -265.333 256.91 GPRESSURE: 44235000 640.133 518.808 152.284 308.705 -133.146 -316.024 179.471 -314.913 215.587 PRESSAVG: 44235000 40.083 -35.2293 26.0046 -35.2293 56.6896 -47.1719 26.0046 -47.1719 21.393 GPRESSAVG: 44235000 39.3919 -35.6054 28.5821 -37.6637 55.202 -44.2733 26.7323 -47.2792 20.0351 TIMING: 44235000 CPU: 28042, 0.00835475/step Wall: 28042, 0.00835475/step, 13.3792 hours remaining, 3845.406250 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: 44235000 1901.6123 10419.5111 6812.2782 79.2008 -67525.8652 -759.4923 0.0000 0.0000 21904.5210 -27168.2339 309.5438 -49072.7549 -26998.7702 309.3960 213.7397 240.8581 312174.7435 39.3885 38.2096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44235000 WRITING COORDINATES TO DCD FILE AT STEP 44235000 WRITING COORDINATES TO RESTART FILE AT STEP 44235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44235500 -62.9505 183.59 205.035 183.59 -878.544 135.986 205.035 135.986 -441.169 GPRESSURE: 44235500 -140.676 333.242 275.119 4.05414 -738.682 173.357 29.911 14.8762 -375.085 PRESSAVG: 44235500 -14.0581 -12.4588 40.6936 -12.4588 -0.160022 12.5075 40.6936 12.5075 -3.03491 GPRESSAVG: 44235500 -12.3808 -12.1653 40.9275 -13.4301 -1.11468 13.9115 41.9208 13.4059 -3.22391 TIMING: 44235500 CPU: 28046.3, 0.00841397/step Wall: 28046.3, 0.00841397/step, 13.4729 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44235500 1891.4573 10495.0281 6839.5832 72.6470 -67817.5217 -658.7136 0.0000 0.0000 21926.4623 -27251.0573 309.8539 -49177.5197 -27071.2457 310.8614 -460.8880 -418.1476 312350.4389 -5.7510 -5.5731 LDB: ============= START OF LOAD BALANCING ============== 28048.5 LDB: ============== END OF LOAD BALANCING =============== 28048.5 LDB: =============== DONE WITH MIGRATION ================ 28048.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28048.8 LDB: Largest compute 952 load 0.040347 is 13.6% of average load 0.296266 LDB: Average compute 0.010185 is 3.4% of average load 0.296266 LDB: TIME 28048.8 LOAD: AVG 0.296266 MAX 0.321275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28048.8 LOAD: AVG 0.296266 MAX 0.321275 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28048.8 LOAD: AVG 0.296266 MAX 0.312444 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28048.8 LDB: =============== DONE WITH MIGRATION ================ 28048.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44236000 -195.485 -214.046 85.4408 -214.046 270.899 -150.883 85.4408 -150.883 -38.3269 GPRESSURE: 44236000 -86.5299 -140.09 221.877 -223.537 143.789 -123.829 -16.0843 49.3107 -53.4726 PRESSAVG: 44236000 57.7792 7.44211 13.6866 7.44211 -57.0028 4.69868 13.6866 4.69868 -6.71713 GPRESSAVG: 44236000 55.7416 6.2578 11.6503 5.52567 -57.7978 5.23004 12.9853 4.76324 -4.57751 TIMING: 44236000 CPU: 28050.5, 0.0084703/step Wall: 28050.5, 0.0084703/step, 13.5619 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44236000 1865.7113 10356.0989 6809.6911 89.0952 -67816.9079 -636.8473 0.0000 0.0000 22160.5745 -27172.5842 313.1623 -49333.1588 -27007.8062 310.1701 12.3621 1.2621 310257.3921 -1.9802 -2.2112 PRESSURE: 44236500 382.474 -294.567 55.3603 -294.567 3.90498 -111.636 55.3603 -111.636 168.272 GPRESSURE: 44236500 288.623 -296.65 134.609 -335.599 108.947 38.8659 -35.0937 -14.0975 180.862 PRESSAVG: 44236500 -13.5191 27.4561 22.2846 27.4561 3.34363 -41.3053 22.2846 -41.3053 18.7936 GPRESSAVG: 44236500 -14.9656 26.3122 24.9401 28.366 3.99775 -41.0842 20.8798 -39.6618 17.7444 TIMING: 44236500 CPU: 28054.7, 0.00844273/step Wall: 28054.7, 0.00844273/step, 13.5166 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44236500 1909.6981 10280.4765 6887.9135 79.2912 -67606.0276 -579.8942 0.0000 0.0000 21993.2470 -27035.2955 310.7977 -49028.5425 -26866.8050 311.4641 184.8839 192.8108 311858.3283 2.8727 2.2588 PRESSURE: 44237000 -62.2813 104.411 -134.443 104.411 -467.876 -19.4317 -134.443 -19.4317 -457.684 GPRESSURE: 44237000 -56.7242 82.747 -260.97 -29.3328 -500.474 -155.763 -6.79018 84.1878 -319.787 PRESSAVG: 44237000 66.6981 -4.95186 10.4058 -4.95186 -5.54708 -21.1332 10.4058 -21.1332 -1.76289 GPRESSAVG: 44237000 68.111 -5.78578 9.43714 -6.79207 -6.83673 -20.1587 8.94772 -22.7828 -1.2212 TIMING: 44237000 CPU: 28058.9, 0.00838715/step Wall: 28058.9, 0.00838715/step, 13.4264 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44237000 1905.9498 10444.8914 6826.9851 86.2456 -67729.3645 -732.8691 0.0000 0.0000 22131.1728 -27066.9888 312.7468 -49198.1616 -26892.1022 311.6587 -329.2803 -292.3283 310240.9110 19.7960 20.0177 LDB: ============= START OF LOAD BALANCING ============== 28062 LDB: ============== END OF LOAD BALANCING =============== 28062 LDB: =============== DONE WITH MIGRATION ================ 28062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28062.3 LDB: Largest compute 952 load 0.040609 is 13.7% of average load 0.296356 LDB: Average compute 0.010211 is 3.4% of average load 0.296356 LDB: TIME 28062.3 LOAD: AVG 0.296356 MAX 0.316314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28062.3 LOAD: AVG 0.296356 MAX 0.316314 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28062.3 LOAD: AVG 0.296356 MAX 0.312418 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28062.3 LDB: =============== DONE WITH MIGRATION ================ 28062.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44237500 -840.267 34.7111 295.278 34.7111 203.823 52.2245 295.278 52.2245 487.874 GPRESSURE: 44237500 -608.068 309.101 149.972 133.885 195.747 7.0088 199.525 127.496 309.667 PRESSAVG: 44237500 23.2927 -8.20326 66.5633 -8.20326 -10.4805 -75.6931 66.5633 -75.6931 10.9686 GPRESSAVG: 44237500 23.4873 -7.31936 69.2394 -7.43688 -10.2231 -75.2845 67.0075 -75.7844 10.4158 TIMING: 44237500 CPU: 28063.1, 0.00838068/step Wall: 28063.1, 0.00838069/step, 13.4149 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44237500 1891.2190 10208.2788 6835.1695 84.3027 -67761.3943 -767.8539 0.0000 0.0000 22309.2727 -27201.0055 315.2636 -49510.2782 -27019.5019 311.4681 -49.5232 -34.2180 310097.2346 7.9270 7.8933 PRESSURE: 44238000 394.155 353.191 -14.5347 353.191 27.6113 258.865 -14.5347 258.865 859.291 GPRESSURE: 44238000 309.713 228.152 -3.76322 237.224 170.566 255.383 -157.7 140.95 823.371 PRESSAVG: 44238000 32.494 17.1276 -11.1587 17.1276 -62.2184 -22.8159 -11.1587 -22.8159 -4.37105 GPRESSAVG: 44238000 32.4734 15.8325 -13.4919 18.958 -60.9951 -22.1138 -9.7876 -22.7226 -3.82185 TIMING: 44238000 CPU: 28067.3, 0.00832683/step Wall: 28067.3, 0.00832683/step, 13.3275 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44238000 1851.4086 10285.5315 6858.2631 71.3089 -67677.9705 -511.5773 0.0000 0.0000 21924.8795 -27198.1563 309.8315 -49123.0358 -27033.7587 310.6094 427.0189 434.5500 310726.3603 -11.3652 -10.7812 PRESSURE: 44238500 -159.201 374.238 -188.426 374.238 18.8705 40.4952 -188.426 40.4952 -465.368 GPRESSURE: 44238500 -57.8664 357.387 -145.979 238.365 -70.2799 52.7317 -142.425 45.733 -422.431 PRESSAVG: 44238500 45.1131 36.7332 -4.9215 36.7332 -41.751 -39.7697 -4.9215 -39.7697 6.2132 GPRESSAVG: 44238500 45.1206 35.4181 -4.87976 37.9375 -42.0945 -39.2671 -3.45253 -38.973 4.77581 TIMING: 44238500 CPU: 28071.4, 0.00832511/step Wall: 28071.4, 0.00832511/step, 13.3237 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44238500 1868.3108 10321.9847 6893.0744 81.3501 -67783.3679 -660.7622 0.0000 0.0000 21903.5179 -27375.8922 309.5297 -49279.4101 -27189.9606 310.2003 -201.8997 -183.5257 310407.4167 3.1918 2.6007 LDB: ============= START OF LOAD BALANCING ============== 28075.3 LDB: ============== END OF LOAD BALANCING =============== 28075.3 LDB: =============== DONE WITH MIGRATION ================ 28075.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28075.7 LDB: Largest compute 94 load 0.039057 is 13.1% of average load 0.297690 LDB: Average compute 0.010235 is 3.4% of average load 0.297690 LDB: TIME 28075.7 LOAD: AVG 0.29769 MAX 0.318766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28075.7 LOAD: AVG 0.29769 MAX 0.318766 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28075.7 LOAD: AVG 0.29769 MAX 0.313778 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28075.7 LDB: =============== DONE WITH MIGRATION ================ 28075.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44239000 -152.538 318.343 -273.089 318.343 -70.6007 -38.6978 -273.089 -38.6978 23.497 GPRESSURE: 44239000 -172.336 305.011 -285.669 96.8685 -39.8435 97.7235 -121.769 70.9786 67.4057 PRESSAVG: 44239000 12.8688 69.247 -1.75788 69.247 -1.85948 -61.442 -1.75788 -61.442 0.809889 GPRESSAVG: 44239000 12.7104 72.5872 -1.1205 68.2027 -1.74719 -61.7183 -2.46516 -60.7639 -0.206625 TIMING: 44239000 CPU: 28075.6, 0.00841258/step Wall: 28075.6, 0.00841258/step, 13.4625 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44239000 1874.6203 10312.6308 6841.6349 77.5402 -68078.1594 -475.9095 0.0000 0.0000 21785.9734 -27661.6693 307.8686 -49447.6427 -27495.6692 309.4199 -66.5471 -48.2580 310768.8784 3.9397 3.5855 PRESSURE: 44239500 454.626 80.2276 57.9553 80.2276 245.953 239.285 57.9553 239.285 29.1081 GPRESSURE: 44239500 469.025 4.84533 60.7813 60.0308 370.101 302.568 177.557 96.244 -79.3642 PRESSAVG: 44239500 6.31923 11.3956 -2.86629 11.3956 34.3422 0.0411528 -2.86629 0.0411528 12.1713 GPRESSAVG: 44239500 4.97153 12.4303 -2.90953 11.8945 33.8417 1.29434 -1.41454 -0.344903 9.07166 TIMING: 44239500 CPU: 28079.8, 0.00836571/step Wall: 28079.8, 0.00836571/step, 13.3863 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44239500 1831.4688 10378.6140 6811.2681 77.6923 -67754.9797 -652.0262 0.0000 0.0000 21860.0865 -27447.8761 308.9159 -49307.9626 -27275.4347 309.1078 243.2289 253.2539 310166.7340 17.6109 15.9616 WRITING COORDINATES TO DCD FILE AT STEP 44240000 WRITING COORDINATES TO RESTART FILE AT STEP 44240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44240000 824.268 178.397 344.518 178.397 -99.1279 360.31 344.518 360.31 -363.52 GPRESSURE: 44240000 721.918 30.0397 196.323 92.3944 -126.707 217.091 340.254 331.015 -218.685 PRESSAVG: 44240000 -40.6495 18.3679 -21.3286 18.3679 -31.0718 -27.5688 -21.3286 -27.5688 2.65978 GPRESSAVG: 44240000 -41.8585 19.4542 -21.5563 19.0447 -32.9482 -27.1577 -19.7527 -24.5003 2.62336 TIMING: 44240000 CPU: 28084, 0.00844003/step Wall: 28084, 0.00844003/step, 13.5041 hours remaining, 3845.406250 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: 44240000 1863.2269 10232.2130 6822.8310 82.2425 -67892.8864 -560.8514 0.0000 0.0000 21853.1904 -27600.0340 308.8185 -49453.2244 -27425.7109 309.5863 120.5398 125.5087 311031.5551 -23.0205 -24.0611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44240000 LDB: ============= START OF LOAD BALANCING ============== 28088.8 LDB: ============== END OF LOAD BALANCING =============== 28088.8 LDB: =============== DONE WITH MIGRATION ================ 28088.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28089.1 LDB: Largest compute 952 load 0.039599 is 13.3% of average load 0.297264 LDB: Average compute 0.010219 is 3.4% of average load 0.297264 LDB: TIME 28089.2 LOAD: AVG 0.297264 MAX 0.31937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28089.2 LOAD: AVG 0.297264 MAX 0.31937 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28089.2 LOAD: AVG 0.297264 MAX 0.313383 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28089.2 LDB: =============== DONE WITH MIGRATION ================ 28089.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44240500 446.417 -3.00697 -416.408 -3.00696 393.826 -459.855 -416.408 -459.855 -46.3351 GPRESSURE: 44240500 414.379 -32.5795 -436.468 12.7454 406.912 -402.039 -142.228 -348.084 36.2284 PRESSAVG: 44240500 -43.8465 32.1366 -26.1457 32.1366 12.0724 48.1983 -26.1457 48.1983 -18.3745 GPRESSAVG: 44240500 -44.168 32.1607 -26.6845 31.893 13.1849 47.562 -26.928 46.9395 -18.1039 TIMING: 44240500 CPU: 28088.3, 0.00852415/step Wall: 28088.3, 0.00852415/step, 13.6375 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44240500 1828.4929 10362.0893 6849.5915 80.3856 -68144.8213 -457.7157 0.0000 0.0000 21872.5729 -27609.4048 309.0924 -49481.9777 -27430.7382 308.3652 264.6360 285.8397 310462.0209 -16.7162 -16.3623 PRESSURE: 44241000 20.8921 300.27 222.291 300.27 96.5312 340.217 222.291 340.217 -494.352 GPRESSURE: 44241000 89.0893 265.959 34.9984 235.78 130.626 348.464 130.654 513.46 -534.77 PRESSAVG: 44241000 -6.04054 -13.0817 12.9481 -13.0817 -4.22466 80.3467 12.9481 80.3467 -15.4482 GPRESSAVG: 44241000 -5.20817 -13.6204 15.7338 -13.3316 -2.18284 78.5134 12.3001 82.4489 -16.215 TIMING: 44241000 CPU: 28092.5, 0.00842161/step Wall: 28092.5, 0.00842161/step, 13.4722 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44241000 1880.0382 10355.6683 6803.8679 73.8308 -67844.7519 -651.9812 0.0000 0.0000 22018.7123 -27364.6156 311.1575 -49383.3279 -27195.1415 309.8823 -125.6430 -105.0184 310254.5224 -8.5711 -7.8687 PRESSURE: 44241500 260.28 74.0081 -6.4485 74.0081 -662.505 -174.392 -6.4485 -174.392 -73.0166 GPRESSURE: 44241500 253.654 211.315 108.737 -26.8298 -659.456 -176.175 -101.371 -134.969 -4.14268 PRESSAVG: 44241500 22.1629 24.3057 -2.30908 24.3057 -12.1676 55.8698 -2.30908 55.8698 -20.714 GPRESSAVG: 44241500 22.5614 23.9729 -3.20564 21.6003 -13.3672 56.9365 0.338315 56.6177 -20.4445 TIMING: 44241500 CPU: 28096.7, 0.00836063/step Wall: 28096.7, 0.00836062/step, 13.3735 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44241500 1917.5751 10347.0668 6819.4091 80.0470 -67872.1241 -590.7548 0.0000 0.0000 21824.1505 -27474.6304 308.4081 -49298.7809 -27289.1211 309.6571 -158.4139 -136.6483 311283.8452 -3.5729 -3.7501 LDB: ============= START OF LOAD BALANCING ============== 28102.3 LDB: ============== END OF LOAD BALANCING =============== 28102.3 LDB: =============== DONE WITH MIGRATION ================ 28102.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28102.6 LDB: Largest compute 140 load 0.039501 is 13.2% of average load 0.298733 LDB: Average compute 0.010227 is 3.4% of average load 0.298733 LDB: TIME 28102.6 LOAD: AVG 0.298733 MAX 0.322586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28102.6 LOAD: AVG 0.298733 MAX 0.322586 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28102.6 LOAD: AVG 0.298733 MAX 0.314929 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28102.6 LDB: =============== DONE WITH MIGRATION ================ 28102.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44242000 -816.035 394.25 -15.8964 394.25 -42.2358 200.02 -15.8964 200.02 294.781 GPRESSURE: 44242000 -808.296 320.828 -20.9701 300.724 72.1502 274.989 15.3556 -0.183668 302.978 PRESSAVG: 44242000 15.5836 58.0442 1.58219 58.0442 29.2822 -68.9436 1.58219 -68.9436 -24.2182 GPRESSAVG: 44242000 16.7121 58.0883 -0.00583755 56.8263 29.4891 -67.0286 4.70895 -69.2903 -22.8831 TIMING: 44242000 CPU: 28100.9, 0.00839907/step Wall: 28100.9, 0.00839908/step, 13.4339 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44242000 1846.9153 10372.7066 6791.7953 86.1109 -67886.3075 -636.9952 0.0000 0.0000 21928.0285 -27497.7461 309.8760 -49425.7746 -27328.3373 309.5075 -187.8299 -144.3894 309862.0108 6.8825 7.7727 PRESSURE: 44242500 -121.685 -13.8276 -74.5055 -13.8276 182.11 -205.533 -74.5055 -205.533 812.359 GPRESSURE: 44242500 -2.45738 31.7077 -116.698 -43.4557 131.314 39.86 -120.443 -301.322 795.684 PRESSAVG: 44242500 19.0454 -93.9583 12.0362 -93.9583 18.5809 38.2365 12.0362 38.2365 -20.2868 GPRESSAVG: 44242500 18.9695 -90.6451 13.8633 -92.5533 17.9821 39.1532 10.4714 37.2881 -21.4486 TIMING: 44242500 CPU: 28105.1, 0.0083825/step Wall: 28105.1, 0.0083825/step, 13.4062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44242500 1841.0530 10297.6487 6784.9093 85.4592 -67839.9710 -704.2646 0.0000 0.0000 21819.3898 -27715.7758 308.3408 -49535.1655 -27544.2761 309.7095 290.9279 308.1801 310294.8381 5.7799 5.1676 PRESSURE: 44243000 49.0958 174.134 -327.221 174.134 400.565 64.9654 -327.221 64.9654 594.452 GPRESSURE: 44243000 47.9907 6.49011 -307.717 -19.3148 416.337 121.796 -63.7936 -92.5098 570.379 PRESSAVG: 44243000 -14.3466 0.900282 20.8863 0.900282 39.7076 34.465 20.8863 34.465 3.77551 GPRESSAVG: 44243000 -13.5977 0.15064 20.2257 1.95149 38.2611 33.2725 21.8259 33.9949 4.18297 TIMING: 44243000 CPU: 28109.3, 0.0083493/step Wall: 28109.3, 0.00834929/step, 13.3519 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44243000 1869.9617 10270.1142 6780.9043 73.2867 -68045.5400 -627.3324 0.0000 0.0000 21883.0917 -27795.5139 309.2410 -49678.6056 -27622.4359 308.5206 348.0375 344.9023 309585.0979 9.7122 9.6154 PRESSURE: 44243500 -426.422 429.469 -99.0449 429.469 96.7511 81.8225 -99.0449 81.8225 58.1223 GPRESSURE: 44243500 -243.051 111.129 -58.3901 612.854 -11.2768 16.73 -32.919 41.5749 47.0495 PRESSAVG: 44243500 -28.2241 40.2557 -79.1896 40.2557 -12.8831 55.997 -79.1896 55.997 5.23823 GPRESSAVG: 44243500 -30.1354 37.0539 -78.3929 40.5516 -14.0527 57.5315 -80.7785 59.3122 3.76195 TIMING: 44243500 CPU: 28113.4, 0.00834964/step Wall: 28113.4, 0.00834964/step, 13.3513 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44243500 1848.1581 10371.3162 6786.4835 92.0401 -67830.4780 -711.1307 0.0000 0.0000 21860.7186 -27582.8922 308.9249 -49443.6107 -27400.1855 307.5163 -90.5163 -69.0929 311451.7160 -11.9563 -13.4754 LDB: ============= START OF LOAD BALANCING ============== 28115.7 LDB: ============== END OF LOAD BALANCING =============== 28115.7 LDB: =============== DONE WITH MIGRATION ================ 28115.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28116 LDB: Largest compute 754 load 0.039097 is 13.2% of average load 0.296821 LDB: Average compute 0.010218 is 3.4% of average load 0.296821 LDB: TIME 28116 LOAD: AVG 0.296821 MAX 0.316888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28116 LOAD: AVG 0.296821 MAX 0.316888 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28116 LOAD: AVG 0.296821 MAX 0.312901 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28116 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28116 PRESSURE: 44244000 344.763 345.483 -130.013 345.483 -827.192 32.7053 -130.013 32.7053 49.6676 GPRESSURE: 44244000 284.079 294.485 -249.162 233.28 -767.558 113.965 -295.548 -29.5178 107.268 PRESSAVG: 44244000 11.9117 15.4429 -14.3019 15.4429 -48.2825 4.04531 -14.3019 4.04531 -10.0024 GPRESSAVG: 44244000 10.2023 14.1205 -15.3872 15.3042 -48.1433 3.7787 -12.9181 3.37091 -10.4237 TIMING: 44244000 CPU: 28117.6, 0.00837056/step Wall: 28117.6, 0.00837056/step, 13.3836 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44244000 1900.8835 10305.9611 6828.3077 89.5701 -67918.2905 -635.5320 0.0000 0.0000 21823.2742 -27605.8260 308.3957 -49429.1001 -27438.1383 308.7319 -144.2539 -125.4035 310759.5779 -15.4577 -16.1216 PRESSURE: 44244500 850.786 -438.109 -563.878 -438.109 239.346 120.536 -563.878 120.536 622.486 GPRESSURE: 44244500 865.726 -455.641 -288.874 -445.125 292.125 303.729 -725.825 107.224 652.429 PRESSAVG: 44244500 36.2086 -28.2176 21.161 -28.2176 -23.3686 18.3876 21.161 18.3876 -20.7269 GPRESSAVG: 44244500 36.2348 -28.7507 22.3224 -28.0759 -21.9678 17.4869 20.9881 19.7652 -21.3916 TIMING: 44244500 CPU: 28121.8, 0.0083468/step Wall: 28121.8, 0.0083468/step, 13.3444 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44244500 1784.1100 10340.5856 6856.5413 81.9893 -67884.6214 -539.4391 0.0000 0.0000 21965.4400 -27395.3943 310.4047 -49360.8343 -27233.0303 310.2314 570.8728 603.4266 311245.4297 -2.6290 -2.3748 PRESSURE: 44245000 -171.098 298.948 -136.66 298.948 -106.585 476.013 -136.66 476.013 1062.35 GPRESSURE: 44245000 -46.1299 114.072 -207.113 188.285 -78.6028 426.38 -198.107 555.358 1035.97 PRESSAVG: 44245000 15.049 -19.3168 -17.9222 -19.3168 -34.8945 2.63418 -17.9222 2.63418 -4.78248 GPRESSAVG: 44245000 12.3057 -20.9327 -19.0375 -17.4422 -33.8747 2.69887 -18.2451 1.30269 -4.45547 TIMING: 44245000 CPU: 28126, 0.00838509/step Wall: 28126, 0.00838509/step, 13.4045 hours remaining, 3845.406250 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: 44245000 1876.3446 10394.4611 6844.0966 85.4986 -67841.8412 -648.4781 0.0000 0.0000 21893.0651 -27396.8534 309.3820 -49289.9185 -27239.1344 309.9625 261.5541 303.7452 311239.5134 -8.2094 -8.6748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44245000 WRITING COORDINATES TO DCD FILE AT STEP 44245000 WRITING COORDINATES TO RESTART FILE AT STEP 44245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44245000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 28129.1 LDB: ============== END OF LOAD BALANCING =============== 28129.1 LDB: =============== DONE WITH MIGRATION ================ 28129.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28129.4 LDB: Largest compute 952 load 0.041177 is 13.9% of average load 0.295944 LDB: Average compute 0.010183 is 3.4% of average load 0.295944 LDB: TIME 28129.4 LOAD: AVG 0.295944 MAX 0.322049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28129.4 LOAD: AVG 0.295944 MAX 0.322049 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28129.4 LOAD: AVG 0.295944 MAX 0.311916 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28129.4 LDB: =============== DONE WITH MIGRATION ================ 28129.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44245500 529.075 205.488 85.9593 205.488 65.1992 84.4687 85.9593 84.4687 -271.422 GPRESSURE: 44245500 610.836 104.774 35.884 245.747 5.63034 -11.609 92.9105 89.1446 -231.097 PRESSAVG: 44245500 16.5867 -10.6273 30.286 -10.6273 -59.2824 -17.0052 30.286 -17.0052 10.0533 GPRESSAVG: 44245500 17.6934 -9.918 29.9596 -10.571 -60.448 -16.8727 28.967 -15.904 9.57966 TIMING: 44245500 CPU: 28130.2, 0.00835228/step Wall: 28130.2, 0.00835228/step, 13.3509 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44245500 1857.3366 10303.1684 6822.4611 83.6134 -68117.8146 -475.4207 0.0000 0.0000 22129.7667 -27396.8890 312.7269 -49526.6557 -27224.4895 310.2018 107.6174 128.4565 309643.0143 -10.8808 -11.0583 PRESSURE: 44246000 -170.967 -130.502 -62.6838 -130.502 -209.703 356.704 -62.6838 356.704 557.854 GPRESSURE: 44246000 -50.6838 -11.2881 32.3826 -254.107 -184.57 233.055 95.7554 170.315 427.299 PRESSAVG: 44246000 6.36423 24.6342 -43.1356 24.6342 -36.0239 -45.5495 -43.1356 -45.5495 -23.2412 GPRESSAVG: 44246000 6.52845 24.6651 -41.7864 24.9 -37.0401 -45.6381 -43.9543 -44.7888 -25.3716 TIMING: 44246000 CPU: 28134.3, 0.00833507/step Wall: 28134.3, 0.00833507/step, 13.3222 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44246000 1853.4397 10394.7448 6834.3259 79.6493 -67787.5009 -641.1231 0.0000 0.0000 21984.1883 -27282.2760 310.6697 -49266.4642 -27103.9630 311.0116 59.0612 64.0149 311752.1298 -17.6336 -18.6277 PRESSURE: 44246500 -524.239 115.012 -73.8992 115.012 -399.548 43.6206 -73.8992 43.6206 214.868 GPRESSURE: 44246500 -575.839 111.96 -229.912 140.926 -341.368 39.9584 -141.319 -32.5673 260.861 PRESSAVG: 44246500 55.4213 10.6186 39.8431 10.6186 -45.5485 23.6671 39.8431 23.6671 26.4772 GPRESSAVG: 44246500 55.7575 9.57771 39.6025 10.6076 -45.7304 23.3429 41.127 24.4597 27.7925 TIMING: 44246500 CPU: 28138.5, 0.00842285/step Wall: 28138.5, 0.00842285/step, 13.4613 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44246500 1860.0061 10263.7058 6771.2022 82.2070 -67905.2649 -729.5751 0.0000 0.0000 22201.5759 -27456.1432 313.7417 -49657.7190 -27276.2593 311.0484 -236.3065 -218.7819 310223.9283 12.1167 12.6065 LDB: ============= START OF LOAD BALANCING ============== 28142.5 LDB: ============== END OF LOAD BALANCING =============== 28142.5 LDB: =============== DONE WITH MIGRATION ================ 28142.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28142.8 LDB: Largest compute 2945 load 0.038791 is 13.0% of average load 0.297366 LDB: Average compute 0.010202 is 3.4% of average load 0.297366 LDB: TIME 28142.8 LOAD: AVG 0.297366 MAX 0.324355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28142.8 LOAD: AVG 0.297366 MAX 0.324355 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28142.8 LOAD: AVG 0.297366 MAX 0.313496 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28142.8 LDB: =============== DONE WITH MIGRATION ================ 28142.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44247000 -403.886 246.017 47.3881 246.017 -29.0425 152.871 47.3881 152.871 -236.309 GPRESSURE: 44247000 -289.201 155.631 -7.97578 280.437 87.0335 105.991 -85.2936 79.8158 -315.779 PRESSAVG: 44247000 -7.14208 11.4471 1.38598 11.4471 -5.29597 8.87784 1.38598 8.87784 7.43186 GPRESSAVG: 44247000 -8.62068 10.0994 0.579259 11.5526 -2.50959 9.07537 2.43671 10.9053 9.08088 TIMING: 44247000 CPU: 28142.8, 0.00847118/step Wall: 28142.8, 0.00847118/step, 13.5374 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44247000 1880.5946 10253.7438 6859.7808 80.1171 -67681.8971 -613.0750 0.0000 0.0000 22119.7589 -27100.9770 312.5855 -49220.7359 -26927.2215 310.9434 -223.0790 -172.6489 311512.0772 -1.6687 -0.6831 PRESSURE: 44247500 365.267 305.754 194.172 305.754 247.751 4.54302 194.172 4.54302 535.377 GPRESSURE: 44247500 317.939 306.241 175.925 213.541 403.361 57.8383 132.745 -44.2801 475.471 PRESSAVG: 44247500 -28.1441 23.056 44.4399 23.056 -29.7228 -3.63919 44.4399 -3.63919 -10.772 GPRESSAVG: 44247500 -28.4105 22.8544 42.9177 21.4164 -30.9296 -3.88267 43.6673 -4.60369 -9.39664 TIMING: 44247500 CPU: 28147, 0.00836648/step Wall: 28147, 0.00836648/step, 13.3689 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44247500 1905.2841 10362.2589 6865.1579 83.4105 -68025.0419 -557.8035 0.0000 0.0000 22233.2174 -27133.5166 314.1888 -49366.7340 -26963.8317 311.8806 382.7981 398.9237 310712.7201 -22.8797 -22.9122 PRESSURE: 44248000 855.05 -37.9802 238.947 -37.9802 341.335 -35.4859 238.947 -35.4859 631.721 GPRESSURE: 44248000 870.404 82.0486 299.118 17.7992 268.117 -68.5199 186.592 110.726 730.991 PRESSAVG: 44248000 28.6425 2.51094 68.2448 2.51094 -52.6483 -20.1898 68.2448 -20.1898 -0.479987 GPRESSAVG: 44248000 27.8194 4.61881 69.8688 3.35571 -52.3719 -20.4473 67.2765 -19.9749 -1.1565 TIMING: 44248000 CPU: 28151.1, 0.00835446/step Wall: 28151.1, 0.00835446/step, 13.3486 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44248000 1889.0928 10467.0758 6817.8247 88.1056 -68165.8265 -541.1863 0.0000 0.0000 21997.1566 -27447.7572 310.8529 -49444.9138 -27273.6520 311.2106 609.3686 623.1706 309234.1298 -8.1619 -8.5697 LDB: ============= START OF LOAD BALANCING ============== 28155.9 LDB: ============== END OF LOAD BALANCING =============== 28155.9 LDB: =============== DONE WITH MIGRATION ================ 28155.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28156.2 LDB: Largest compute 952 load 0.038527 is 13.0% of average load 0.297245 LDB: Average compute 0.010190 is 3.4% of average load 0.297245 LDB: TIME 28156.2 LOAD: AVG 0.297245 MAX 0.32504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28156.2 LOAD: AVG 0.297245 MAX 0.32504 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28156.2 LOAD: AVG 0.297245 MAX 0.312783 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28156.2 LDB: =============== DONE WITH MIGRATION ================ 28156.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44248500 175.542 70.7959 -37.4143 70.7959 375.729 240.757 -37.4143 240.757 319.117 GPRESSURE: 44248500 175.953 -79.7 43.5454 -8.80338 401.78 145.457 -299.004 -24.9009 379.562 PRESSAVG: 44248500 45.8423 -35.5799 60.849 -35.5799 -45.7179 -3.50623 60.849 -3.50623 21.5425 GPRESSAVG: 44248500 45.4862 -37.1936 59.7574 -35.2873 -45.5852 -3.34618 58.7289 -2.74247 20.4696 TIMING: 44248500 CPU: 28155.3, 0.00842036/step Wall: 28155.3, 0.00842036/step, 13.4527 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44248500 1863.3328 10421.0132 6875.0909 81.0171 -67809.9947 -542.9330 0.0000 0.0000 21943.9776 -27168.4963 310.1014 -49112.4738 -27001.9031 310.6733 290.1293 319.0983 309924.7890 7.2223 6.7902 PRESSURE: 44249000 -26.4267 -309.503 -615.024 -309.503 -499.213 -365.222 -615.024 -365.222 118.922 GPRESSURE: 44249000 0.39514 -166.019 -673.484 -197.221 -493.142 -389.409 -628.123 -288.507 99.3232 PRESSAVG: 44249000 -22.0429 18.8832 -12.3494 18.8832 27.5209 -14.3365 -12.3494 -14.3365 -10.8814 GPRESSAVG: 44249000 -21.3008 17.9274 -11.5541 16.8334 28.9689 -15.1173 -11.4762 -13.7238 -10.2933 TIMING: 44249000 CPU: 28159.5, 0.00834454/step Wall: 28159.5, 0.00834454/step, 13.3304 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44249000 1941.7243 10201.0668 6807.9517 87.1288 -67768.8660 -519.1744 0.0000 0.0000 22016.6069 -27233.5619 311.1278 -49250.1688 -27053.8496 311.2251 -135.5726 -131.1412 311366.4016 -1.8011 -0.8751 PRESSURE: 44249500 -345.972 -419.566 -212.517 -419.566 -421.207 192.879 -212.517 192.879 418.912 GPRESSURE: 44249500 -204.464 -443.648 -194.132 -242.889 -479.034 7.87573 -274.737 95.7888 390.389 PRESSAVG: 44249500 21.9738 22.8899 6.3735 22.8899 -28.5529 49.4452 6.3735 49.4452 4.81102 GPRESSAVG: 44249500 19.2485 20.2906 6.20463 21.5949 -28.2715 49.5815 7.83856 50.0291 6.43831 TIMING: 44249500 CPU: 28163.7, 0.00841077/step Wall: 28163.7, 0.00841077/step, 13.435 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44249500 1898.8557 10367.3924 6778.1221 83.6702 -67735.1183 -616.1315 0.0000 0.0000 21884.6456 -27338.5639 309.2630 -49223.2094 -27175.6267 310.1939 -116.0890 -97.7029 311545.1553 -0.5894 -0.8616 LDB: ============= START OF LOAD BALANCING ============== 28169.3 LDB: ============== END OF LOAD BALANCING =============== 28169.3 LDB: =============== DONE WITH MIGRATION ================ 28169.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28169.6 LDB: Largest compute 952 load 0.039125 is 13.1% of average load 0.298447 LDB: Average compute 0.010244 is 3.4% of average load 0.298447 LDB: TIME 28169.6 LOAD: AVG 0.298447 MAX 0.318229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28169.6 LOAD: AVG 0.298447 MAX 0.318229 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28169.6 LOAD: AVG 0.298447 MAX 0.314465 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28169.7 LDB: =============== DONE WITH MIGRATION ================ 28169.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44250000 WRITING COORDINATES TO RESTART FILE AT STEP 44250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44250000 -544.078 -187.275 -23.8872 -187.275 23.9336 -90.5845 -23.8872 -90.5845 240.732 GPRESSURE: 44250000 -421.921 -271.598 -29.8588 -58.0504 -56.3981 -29.0224 101.332 63.1212 248.014 PRESSAVG: 44250000 11.1445 -28.3414 19.776 -28.3414 11.1692 10.916 19.776 10.916 31.0193 GPRESSAVG: 44250000 11.3518 -27.044 21.9759 -28.8205 10.1784 11.1646 19.4942 9.91138 31.5049 TIMING: 44250000 CPU: 28167.9, 0.00844155/step Wall: 28167.9, 0.00844155/step, 13.483 hours remaining, 3845.406250 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: 44250000 1858.4710 10273.2073 6859.3565 82.1852 -67751.5338 -691.2788 0.0000 0.0000 21705.8628 -27663.7298 306.7365 -49369.5926 -27491.5764 307.9696 -93.1374 -76.7685 310176.6082 17.7777 17.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44250000 PRESSURE: 44250500 256.985 1.61398 83.3409 1.61398 187.773 30.7995 83.3409 30.7995 -495.813 GPRESSURE: 44250500 162.57 -52.688 86.1058 98.928 314.306 71.6162 -101.655 70.2112 -549.979 PRESSAVG: 44250500 -10.5662 -15.1049 60.0376 -15.1049 12.9571 20.7908 60.0376 20.7908 -14.1011 GPRESSAVG: 44250500 -12.6112 -16.9602 61.3537 -16.7704 13.8896 19.033 59.139 19.9192 -12.5954 TIMING: 44250500 CPU: 28172.1, 0.0083421/step Wall: 28172.1, 0.0083421/step, 13.323 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44250500 1867.6805 10290.2410 6803.1324 82.2178 -67728.5109 -539.5244 0.0000 0.0000 21880.4792 -27344.2844 309.2041 -49224.7637 -27175.1770 307.9150 -17.0185 -24.3677 311443.3250 -3.9034 -3.7723 PRESSURE: 44251000 -866.643 -40.4581 -24.3457 -40.4581 -685.667 133.515 -24.3457 133.515 -603.841 GPRESSURE: 44251000 -835.997 -164.377 -138.005 -58.405 -608.951 5.41679 -198.193 220.664 -715.434 PRESSAVG: 44251000 12.3985 -13.2102 2.59616 -13.2102 15.3372 20.6959 2.59616 20.6959 1.82713 GPRESSAVG: 44251000 12.4921 -10.9441 3.61726 -13.4495 15.1985 19.5399 3.0511 21.7164 2.87273 TIMING: 44251000 CPU: 28176.3, 0.00837757/step Wall: 28176.3, 0.00837757/step, 13.3785 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44251000 1887.5057 10381.3021 6863.6491 88.1891 -67336.4326 -904.6028 0.0000 0.0000 21758.2104 -27262.1791 307.4763 -49020.3895 -27085.1728 310.5613 -718.7171 -720.1274 311651.8163 9.8543 10.1878 PRESSURE: 44251500 59.4908 152.859 -36.6308 152.859 149.477 -317.244 -36.6308 -317.244 -561.015 GPRESSURE: 44251500 122.121 111.563 -60.6595 9.42322 177.27 -186.738 -129.416 -213.818 -668.447 PRESSAVG: 44251500 11.0384 -38.9224 -66.3412 -38.9224 -2.63803 7.82888 -66.3412 7.82888 18.411 GPRESSAVG: 44251500 11.4597 -39.5874 -66.2539 -39.5776 -4.25124 7.14361 -67.5542 6.419 18.6641 TIMING: 44251500 CPU: 28180.5, 0.0083666/step Wall: 28180.5, 0.0083666/step, 13.3598 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44251500 1879.2012 10495.7688 6836.3096 85.9151 -68197.6070 -469.7120 0.0000 0.0000 21863.3482 -27506.7761 308.9620 -49370.1244 -27335.1249 310.0495 -117.3490 -123.0185 310894.4315 8.9371 8.6242 LDB: ============= START OF LOAD BALANCING ============== 28182.7 LDB: ============== END OF LOAD BALANCING =============== 28182.7 LDB: =============== DONE WITH MIGRATION ================ 28182.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28183 LDB: Largest compute 140 load 0.040610 is 13.7% of average load 0.296456 LDB: Average compute 0.010189 is 3.4% of average load 0.296456 LDB: TIME 28183.1 LOAD: AVG 0.296456 MAX 0.319926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28183.1 LOAD: AVG 0.296456 MAX 0.319926 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28183.1 LOAD: AVG 0.296456 MAX 0.312683 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28183.1 LDB: =============== DONE WITH MIGRATION ================ 28183.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44252000 332.327 0.0190096 -306.094 0.0190096 66.5843 112.951 -306.094 112.951 -144.567 GPRESSURE: 44252000 342.556 138.577 -235.43 49.0733 62.5065 83.133 -272.756 16.0258 -101.388 PRESSAVG: 44252000 13.0761 -19.5967 -22.3408 -19.5967 -39.8573 -13.616 -22.3408 -13.616 7.90393 GPRESSAVG: 44252000 12.4511 -16.6487 -23.6084 -17.6982 -38.712 -15.0261 -23.3134 -11.8496 6.58669 TIMING: 44252000 CPU: 28184.7, 0.00837489/step Wall: 28184.7, 0.00837488/step, 13.3719 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44252000 1890.8326 10398.8351 6847.2298 85.6824 -67662.3398 -553.9262 0.0000 0.0000 22007.4279 -26986.2582 310.9981 -48993.6861 -26816.6299 310.7770 84.7816 101.2251 312453.5822 -6.2924 -6.5581 PRESSURE: 44252500 -21.6089 173.456 -372.508 173.456 -351.461 246.417 -372.508 246.417 490.346 GPRESSURE: 44252500 -20.6444 185.607 -186.145 16.2369 -402.259 120.191 -387.959 435.332 569.909 PRESSAVG: 44252500 17.9987 12.3974 -34.7388 12.3974 -48.4567 -48.3832 -34.7388 -48.3832 -23.0181 GPRESSAVG: 44252500 17.8193 12.4468 -34.3951 12.7157 -49.0434 -47.6505 -35.5074 -46.6399 -23.1606 TIMING: 44252500 CPU: 28188.9, 0.0083663/step Wall: 28188.9, 0.0083663/step, 13.357 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44252500 1895.6370 10438.0396 6873.2940 92.7738 -67800.3890 -606.8675 0.0000 0.0000 22003.4347 -27104.0773 310.9416 -49107.5120 -26928.0919 311.8644 39.0919 49.0019 311216.5842 -17.8253 -18.1282 PRESSURE: 44253000 -544.644 38.4458 -81.7693 38.4458 -58.9679 567.529 -81.7693 567.529 344.738 GPRESSURE: 44253000 -483.698 -43.4298 -24.5102 -49.1354 -131.547 582.183 -66.6389 315.97 309.576 PRESSAVG: 44253000 36.2468 -47.4755 -34.0557 -47.4755 -5.15761 -0.0396246 -34.0557 -0.0396246 11.7337 GPRESSAVG: 44253000 36.5729 -47.1069 -33.4395 -48.7513 -5.21796 0.0656371 -33.9529 -0.152467 11.7812 TIMING: 44253000 CPU: 28193, 0.00836388/step Wall: 28193, 0.00836388/step, 13.352 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44253000 1908.6782 10284.5996 6829.8374 81.3766 -67836.2299 -444.9755 0.0000 0.0000 21852.1132 -27324.6004 308.8032 -49176.7136 -27153.6166 310.2782 -86.2913 -101.8897 312260.9160 14.2743 14.3787 LDB: ============= START OF LOAD BALANCING ============== 28196.1 LDB: ============== END OF LOAD BALANCING =============== 28196.1 LDB: =============== DONE WITH MIGRATION ================ 28196.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28196.4 LDB: Largest compute 952 load 0.041983 is 14.2% of average load 0.296448 LDB: Average compute 0.010190 is 3.4% of average load 0.296448 LDB: TIME 28196.5 LOAD: AVG 0.296448 MAX 0.320407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28196.5 LOAD: AVG 0.296448 MAX 0.320407 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28196.5 LOAD: AVG 0.296448 MAX 0.312513 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28196.5 LDB: =============== DONE WITH MIGRATION ================ 28196.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44253500 -185.384 -54.0391 -33.0635 -54.0391 136.721 359.486 -33.0635 359.486 -174.566 GPRESSURE: 44253500 -315.488 91.7007 -91.4496 44.9488 275.873 315.729 -88.0692 171.986 -101.271 PRESSAVG: 44253500 -27.5352 43.3475 4.60984 43.3475 57.5814 2.22175 4.60984 2.22175 11.6036 GPRESSAVG: 44253500 -27.9537 44.0041 5.27863 41.3901 57.0513 2.94197 2.65018 2.89993 11.9065 TIMING: 44253500 CPU: 28197.2, 0.00841627/step Wall: 28197.2, 0.00841627/step, 13.4345 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44253500 1869.8975 10339.5668 6823.4233 84.4724 -67924.6823 -461.1101 0.0000 0.0000 21926.7984 -27341.6341 309.8587 -49268.4324 -27174.2821 309.7526 -74.4096 -46.9623 311617.1417 13.8832 13.6680 PRESSURE: 44254000 -111.537 244.056 -111.912 244.056 -341.848 -123.254 -111.912 -123.254 107.456 GPRESSURE: 44254000 23.6647 304.575 -214.214 343.963 -327.012 -117.019 -84.3773 -232.627 50.9662 PRESSAVG: 44254000 97.6308 35.1221 -14.7753 35.1221 -11.382 16.473 -14.7753 16.473 21.4653 GPRESSAVG: 44254000 96.0388 35.186 -15.5511 34.455 -10.477 16.7577 -14.6269 16.8097 19.7023 TIMING: 44254000 CPU: 28201.4, 0.00837466/step Wall: 28201.4, 0.00837466/step, 13.3669 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44254000 1907.2115 10415.8426 6791.5116 82.2516 -67821.1409 -556.8118 0.0000 0.0000 22050.2207 -27130.9147 311.6028 -49181.1354 -26963.6141 310.8790 -115.3096 -84.1271 310781.1696 35.9047 35.0881 PRESSURE: 44254500 -33.5654 -477.292 161.449 -477.292 482.549 -320.028 161.449 -320.028 -451.115 GPRESSURE: 44254500 52.8272 -396.024 102.157 -504.204 357.441 -257.259 133.769 -101.516 -359.666 PRESSAVG: 44254500 -85.1888 -54.1868 -28.906 -54.1868 104.752 58.557 -28.906 58.557 -42.4176 GPRESSAVG: 44254500 -83.8471 -53.2359 -30.1909 -54.1135 104.889 58.4414 -26.1395 57.5529 -43.9512 TIMING: 44254500 CPU: 28205.6, 0.00834304/step Wall: 28205.6, 0.00834304/step, 13.3153 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44254500 1880.6290 10418.6728 6830.1193 87.3132 -67984.7471 -527.5644 0.0000 0.0000 21969.6825 -27325.8947 310.4647 -49295.5771 -27167.7165 310.4607 -0.7104 16.8674 311139.4328 -7.6182 -7.6366 LDB: ============= START OF LOAD BALANCING ============== 28209.5 LDB: ============== END OF LOAD BALANCING =============== 28209.5 LDB: =============== DONE WITH MIGRATION ================ 28209.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28209.8 LDB: Largest compute 952 load 0.039957 is 13.5% of average load 0.296965 LDB: Average compute 0.010208 is 3.4% of average load 0.296965 LDB: TIME 28209.8 LOAD: AVG 0.296965 MAX 0.316679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28209.8 LOAD: AVG 0.296965 MAX 0.316679 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28209.8 LOAD: AVG 0.296965 MAX 0.313036 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28209.8 LDB: =============== DONE WITH MIGRATION ================ 28209.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44255000 WRITING COORDINATES TO RESTART FILE AT STEP 44255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44255000 254.697 181.166 1.79349 181.166 -39.5907 206.367 1.79349 206.367 -161.633 GPRESSURE: 44255000 312.46 93.7024 -324.592 264.37 41.6132 138.847 135.645 262.545 -209.289 PRESSAVG: 44255000 -13.261 -41.1783 -68.6614 -41.1783 -13.5787 8.068 -68.6614 8.068 -1.90064 GPRESSAVG: 44255000 -14.1088 -40.685 -68.8392 -41.4414 -13.9026 9.29213 -69.04 6.65885 -3.06497 TIMING: 44255000 CPU: 28209.8, 0.00841901/step Wall: 28209.8, 0.00841901/step, 13.4353 hours remaining, 3845.406250 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: 44255000 1936.3078 10402.8373 6877.6998 86.8765 -67897.8003 -460.8192 0.0000 0.0000 21977.2490 -27077.6490 310.5716 -49054.8980 -26903.9752 310.9118 17.8246 48.2612 311054.5276 -9.5801 -10.3588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44255000 PRESSURE: 44255500 -544.42 -344.253 296.657 -344.253 -406.195 75.753 296.657 75.753 -659.397 GPRESSURE: 44255500 -489.85 -252.485 332.596 -404.676 -393.15 104.053 177.928 70.3509 -717.962 PRESSAVG: 44255500 16.9999 15.3333 -2.33331 15.3333 18.4118 43.8287 -2.33331 43.8287 8.15942 GPRESSAVG: 44255500 17.0904 16.4315 -4.36978 15.1067 17.6027 43.661 -0.457262 43.5533 6.10255 TIMING: 44255500 CPU: 28214, 0.00837261/step Wall: 28214, 0.0083726/step, 13.3601 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44255500 1897.2816 10271.2726 6879.1369 83.9384 -67988.5565 -521.0531 0.0000 0.0000 22001.8299 -27376.1502 310.9190 -49377.9801 -27197.2629 310.7097 -536.6709 -533.6538 310560.2688 14.5237 13.5985 PRESSURE: 44256000 175.095 9.30657 -169.945 9.30657 619.945 -4.81063 -169.945 -4.81063 -269.015 GPRESSURE: 44256000 166.836 241.307 -78.3053 184.55 593.219 2.18422 -80.5703 -72.3838 -183.232 PRESSAVG: 44256000 -7.34008 0.775801 -13.3372 0.775801 -24.5403 33.1472 -13.3372 33.1472 -15.8234 GPRESSAVG: 44256000 -7.53476 -1.05975 -12.4413 1.28675 -26.2078 34.6771 -13.9233 34.5889 -14.6157 TIMING: 44256000 CPU: 28218.2, 0.0084285/step Wall: 28218.2, 0.0084285/step, 13.4481 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44256000 1919.9743 10347.4348 6880.6364 81.9412 -67838.3681 -629.0405 0.0000 0.0000 21933.3543 -27304.0676 309.9513 -49237.4219 -27139.2230 310.7419 175.3416 192.2743 311837.4122 -15.9013 -16.1194 LDB: ============= START OF LOAD BALANCING ============== 28223 LDB: ============== END OF LOAD BALANCING =============== 28223 LDB: =============== DONE WITH MIGRATION ================ 28223 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28223.3 LDB: Largest compute 952 load 0.041621 is 14.0% of average load 0.296829 LDB: Average compute 0.010223 is 3.4% of average load 0.296829 LDB: TIME 28223.3 LOAD: AVG 0.296829 MAX 0.31908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28223.3 LOAD: AVG 0.296829 MAX 0.31908 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28223.3 LOAD: AVG 0.296829 MAX 0.312493 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28223.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28223.3 PRESSURE: 44256500 669.717 246.406 459.497 246.406 272.546 239.491 459.497 239.491 -120.886 GPRESSURE: 44256500 546.777 104.073 420.162 -322.98 217.965 358.554 389.186 66.3391 135.451 PRESSAVG: 44256500 5.3817 1.16442 -5.59771 1.16442 -6.90847 54.6731 -5.59771 54.6731 -10.6402 GPRESSAVG: 44256500 4.03871 2.65904 -7.46897 0.628224 -4.94721 54.424 -7.88793 55.9463 -10.4508 TIMING: 44256500 CPU: 28222.4, 0.0084061/step Wall: 28222.4, 0.0084061/step, 13.4112 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44256500 1884.9029 10498.4678 6860.4240 82.3358 -67891.3889 -437.2266 0.0000 0.0000 21940.2493 -27062.2358 310.0487 -49002.4850 -26892.7463 310.0149 273.7926 300.0645 312625.2999 -4.0557 -3.7864 PRESSURE: 44257000 444.82 2.31433 -69.9365 2.31433 475.698 23.2109 -69.9365 23.2109 59.8865 GPRESSURE: 44257000 477.844 157.502 -21.8266 -77.0543 452.047 -98.259 61.3108 106.166 136.582 PRESSAVG: 44257000 28.0328 -73.4545 -14.1167 -73.4545 -22.4748 11.3 -14.1167 11.3 11.3247 GPRESSAVG: 44257000 28.8161 -71.7195 -15.3284 -72.9896 -23.199 9.41908 -11.6938 9.69106 12.9304 TIMING: 44257000 CPU: 28226.6, 0.00835076/step Wall: 28226.6, 0.00835076/step, 13.3218 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44257000 1859.3076 10322.9763 6852.5145 79.2890 -68085.5522 -415.0197 0.0000 0.0000 22102.8737 -27283.6108 312.3469 -49386.4845 -27103.2641 311.0179 326.8016 355.4909 309263.9487 5.6276 6.1825 PRESSURE: 44257500 26.1053 287.136 238.554 287.136 890.314 -240.729 238.554 -240.729 169.081 GPRESSURE: 44257500 85.0314 208.72 139.698 188.548 772.297 -182.255 67.091 -38.4145 259.575 PRESSAVG: 44257500 39.0746 -27.2633 2.4338 -27.2633 5.94287 -7.2035 2.4338 -7.2035 -5.97922 GPRESSAVG: 44257500 39.2894 -28.8705 2.36636 -29.0134 5.36991 -5.46604 1.97288 -5.2705 -4.56898 TIMING: 44257500 CPU: 28230.8, 0.00836148/step Wall: 28230.8, 0.00836148/step, 13.3377 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44257500 1850.4499 10423.5865 6845.5511 77.2853 -67680.6063 -541.3311 0.0000 0.0000 22032.0824 -26992.9822 311.3465 -49025.0646 -26818.2001 311.0423 361.8337 372.3009 310750.5559 13.0127 13.3635 LDB: ============= START OF LOAD BALANCING ============== 28236.3 LDB: ============== END OF LOAD BALANCING =============== 28236.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28236.4 LDB: ============= START OF LOAD BALANCING ============== 28236.7 LDB: Largest compute 754 load 0.039450 is 13.3% of average load 0.296824 LDB: Average compute 0.010205 is 3.4% of average load 0.296824 LDB: TIME 28236.7 LOAD: AVG 0.296824 MAX 0.316332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28236.7 LOAD: AVG 0.296824 MAX 0.316332 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28236.7 LOAD: AVG 0.296824 MAX 0.312911 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28236.7 LDB: =============== DONE WITH MIGRATION ================ 28236.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44258000 251.371 287.005 -207.979 287.005 300.084 -154.1 -207.979 -154.1 -661.488 GPRESSURE: 44258000 8.56487 321.685 -335.397 309.501 301.699 -106.592 -3.24505 -142.68 -348.101 PRESSAVG: 44258000 -30.7331 11.8355 22.6734 11.8355 36.7782 29.5334 22.6734 29.5334 17.4554 GPRESSAVG: 44258000 -31.1012 12.5146 23.5758 11.2879 36.4888 29.6303 22.7221 28.1707 16.0593 TIMING: 44258000 CPU: 28235, 0.00838686/step Wall: 28235, 0.00838686/step, 13.377 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44258000 1900.2630 10472.2334 6820.0940 70.2578 -67936.6508 -489.4504 0.0000 0.0000 21963.1928 -27200.0602 310.3730 -49163.2530 -27026.2990 310.8163 -36.6775 -12.6124 310643.5721 7.8335 7.1490 PRESSURE: 44258500 -96.4308 -262.118 207.143 -262.118 -72.9424 16.4403 207.143 16.4403 -48.1968 GPRESSURE: 44258500 -108.911 -253.29 228.978 50.344 -77.321 38.2367 89.1133 -34.6984 14.2923 PRESSAVG: 44258500 -6.90754 -23.9572 -59.0864 -23.9572 -12.9218 62.6649 -59.0864 62.6649 31.2831 GPRESSAVG: 44258500 -9.64283 -24.647 -59.2664 -24.5497 -12.0624 63.0378 -58.9653 64.2307 30.506 TIMING: 44258500 CPU: 28239.1, 0.00836509/step Wall: 28239.1, 0.00836509/step, 13.3412 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44258500 1833.7416 10330.1790 6847.8363 93.1291 -67941.2778 -613.0224 0.0000 0.0000 21853.3020 -27596.1122 308.8200 -49449.4142 -27422.2544 310.5309 -72.5233 -57.3132 310200.2542 3.8179 2.9336 PRESSURE: 44259000 163.382 -150.12 338.486 -150.12 -407.01 288.177 338.486 288.177 -162.345 GPRESSURE: 44259000 203.211 -278.629 286.971 -8.03238 -411.011 309.258 207.468 215.172 -165.145 PRESSAVG: 44259000 32.2277 -6.20917 45.4411 -6.20917 -26.0404 5.24537 45.4411 5.24537 -2.86569 GPRESSAVG: 44259000 33.3519 -6.36847 45.6647 -3.76977 -23.4705 3.89642 46.0833 7.08822 -2.93488 TIMING: 44259000 CPU: 28243.3, 0.00840831/step Wall: 28243.3, 0.00840831/step, 13.4089 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44259000 1842.4435 10219.4839 6873.4068 87.7197 -67964.7862 -605.0533 0.0000 0.0000 21961.0416 -27585.7440 310.3426 -49546.7856 -27422.4796 307.7397 -135.3244 -124.3154 311017.5025 1.1072 2.3155 PRESSURE: 44259500 -168.279 -35.3057 -153.069 -35.3057 738.321 162.448 -153.069 162.448 521.226 GPRESSURE: 44259500 67.7393 -22.9262 13.8934 -30.3263 715.551 209.598 -153.594 17.8144 333.571 PRESSAVG: 44259500 42.0994 -27.3089 121.526 -27.3089 -37.2378 -24.7843 121.526 -24.7843 3.11566 GPRESSAVG: 44259500 40.9755 -29.049 122.323 -27.7694 -40.5887 -24.3839 123.24 -25.9094 2.92374 TIMING: 44259500 CPU: 28247.6, 0.00842718/step Wall: 28247.6, 0.00842718/step, 13.4378 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44259500 1895.8430 10325.5213 6853.8652 77.1566 -67923.9648 -495.2268 0.0000 0.0000 21888.4418 -27378.3638 309.3166 -49266.8056 -27208.2431 308.7158 363.7561 372.2871 311367.0237 2.6591 1.1035 LDB: ============= START OF LOAD BALANCING ============== 28249.8 LDB: ============== END OF LOAD BALANCING =============== 28249.8 LDB: =============== DONE WITH MIGRATION ================ 28249.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28250.1 LDB: Largest compute 952 load 0.041047 is 13.9% of average load 0.295757 LDB: Average compute 0.010159 is 3.4% of average load 0.295757 LDB: TIME 28250.1 LOAD: AVG 0.295757 MAX 0.315143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28250.1 LOAD: AVG 0.295757 MAX 0.315143 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28250.1 LOAD: AVG 0.295757 MAX 0.311719 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28250.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28250.1 WRITING COORDINATES TO DCD FILE AT STEP 44260000 WRITING COORDINATES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44260000 -452.705 87.4286 -155.151 87.4286 314.551 -83.3312 -155.151 -83.3312 -813.933 GPRESSURE: 44260000 -290.839 55.0696 -138.862 318.117 64.7292 -33.8432 -210.927 -125.928 -735.293 PRESSAVG: 44260000 -14.3465 55.2697 61.0085 55.2697 6.29821 -20.3883 61.0085 -20.3883 -15.8939 GPRESSAVG: 44260000 -14.2904 56.1455 61.5308 54.018 7.49526 -21.7926 58.7255 -19.0317 -13.8594 TIMING: 44260000 CPU: 28251.8, 0.00853294/step Wall: 28251.8, 0.00853294/step, 13.6053 hours remaining, 3845.406250 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: 44260000 1925.0795 10283.7627 6820.4292 75.6636 -67576.7207 -640.9488 0.0000 0.0000 21976.4404 -27136.2941 310.5602 -49112.7345 -26968.8276 310.0439 -317.3623 -320.4676 312137.3079 -7.9807 -6.8848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44260000 PRESSURE: 44260500 502.806 -169.383 -87.8361 -169.383 -188.889 -82.2653 -87.8361 -82.2653 221.512 GPRESSURE: 44260500 510.718 -431.49 -75.9011 -101.992 -175.459 -55.2143 -164.883 -247.487 245.782 PRESSAVG: 44260500 22.5167 -41.4983 -11.2756 -41.4983 48.9957 35.8169 -11.2756 35.8169 2.25261 GPRESSAVG: 44260500 21.9263 -39.9224 -8.57869 -40.4618 49.2391 35.9272 -12.1285 32.9045 3.97452 TIMING: 44260500 CPU: 28256, 0.00835914/step Wall: 28256, 0.00835914/step, 13.327 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44260500 1861.9448 10431.8063 6862.6237 91.1195 -67749.7263 -589.1871 0.0000 0.0000 22105.0274 -26986.3917 312.3773 -49091.4191 -26806.2466 310.8810 178.4764 193.6801 310081.3307 24.5884 25.0467 PRESSURE: 44261000 451.087 -301.004 -219.347 -301.004 -148.546 -25.6931 -219.347 -25.6931 -270.421 GPRESSURE: 44261000 360.52 -209.136 -279.637 -206.927 -53.8857 -121.405 -253.976 -26.3808 -286.202 PRESSAVG: 44261000 -75.1197 -17.8103 -55.5162 -17.8103 6.75019 26.2037 -55.5162 26.2037 -38.1045 GPRESSAVG: 44261000 -73.2165 -18.0073 -56.7969 -17.5501 7.2674 26.2307 -54.5455 26.5359 -39.6162 TIMING: 44261000 CPU: 28260.2, 0.00834942/step Wall: 28260.2, 0.00834942/step, 13.3104 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44261000 1898.6728 10372.8514 6861.3191 73.8919 -67915.6667 -595.4295 0.0000 0.0000 21863.0744 -27441.2866 308.9581 -49304.3610 -27264.2333 310.1265 10.7067 6.8106 309591.9917 -35.4913 -35.1884 LDB: ============= START OF LOAD BALANCING ============== 28263.2 LDB: ============== END OF LOAD BALANCING =============== 28263.2 LDB: =============== DONE WITH MIGRATION ================ 28263.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28263.6 LDB: Largest compute 140 load 0.039144 is 13.2% of average load 0.296374 LDB: Average compute 0.010205 is 3.4% of average load 0.296374 LDB: TIME 28263.6 LOAD: AVG 0.296374 MAX 0.322474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28263.6 LOAD: AVG 0.296374 MAX 0.322474 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28263.6 LOAD: AVG 0.296374 MAX 0.311731 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28263.6 LDB: =============== DONE WITH MIGRATION ================ 28263.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44261500 213.27 -333.761 115.423 -333.761 30.2892 467.16 115.423 467.16 320.617 GPRESSURE: 44261500 104.261 -223.819 145.29 -297.427 114.129 390.808 78.3564 633.29 375.113 PRESSAVG: 44261500 -63.8054 -36.737 27.345 -36.737 45.122 20.1628 27.345 20.1628 16.0757 GPRESSAVG: 44261500 -63.2857 -36.8449 29.1974 -37.409 43.4443 19.408 27.264 22.659 14.813 TIMING: 44261500 CPU: 28264.4, 0.00834336/step Wall: 28264.4, 0.00834336/step, 13.2995 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44261500 1852.9958 10311.3968 6821.9167 78.5248 -67786.9322 -513.5672 0.0000 0.0000 21767.2874 -27468.3779 307.6045 -49235.6653 -27296.7648 309.3267 188.0589 197.8344 311176.0723 -0.8692 -1.6761 PRESSURE: 44262000 44.0039 -135.884 -26.0652 -135.884 364.522 -348.314 -26.0652 -348.314 377.283 GPRESSURE: 44262000 55.4991 211.461 -46.1041 -121.494 388.508 -360.252 -98.3301 -323.377 428.888 PRESSAVG: 44262000 48.3705 -3.84212 79.0834 -3.84212 -64.6026 45.4016 79.0834 45.4016 -0.594783 GPRESSAVG: 44262000 47.9897 -2.87191 79.8952 -4.44241 -64.5707 46.7096 79.8542 45.2615 0.181485 TIMING: 44262000 CPU: 28268.5, 0.00837311/step Wall: 28268.5, 0.00837311/step, 13.3458 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44262000 1856.8068 10391.4380 6862.5930 79.8381 -67815.8856 -661.0959 0.0000 0.0000 21925.3182 -27360.9874 309.8377 -49286.3056 -27188.2914 310.0717 261.9364 290.9649 308943.3939 -5.6089 -5.4665 PRESSURE: 44262500 125.308 -166.23 -3.79723 -166.23 -987.533 -241.765 -3.79723 -241.765 75.1199 GPRESSURE: 44262500 -66.4439 -272.852 -258.844 63.2494 -725.468 -136.342 -39.2609 25.4141 131.028 PRESSAVG: 44262500 22.2059 26.1939 18.5063 26.1939 -6.75636 64.52 18.5063 64.52 -20.6958 GPRESSAVG: 44262500 23.0941 27.8948 18.2777 26.7382 -4.82411 66.1754 16.6117 63.3342 -21.6393 TIMING: 44262500 CPU: 28272.8, 0.00841997/step Wall: 28272.8, 0.00841997/step, 13.4193 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44262500 1892.8230 10337.9311 6820.4861 86.2223 -67712.0593 -783.0611 0.0000 0.0000 22096.7344 -27260.9234 312.2601 -49357.6579 -27087.8246 310.0431 -262.3682 -220.2947 309864.3384 -1.7488 -1.1231 LDB: ============= START OF LOAD BALANCING ============== 28276.7 LDB: ============== END OF LOAD BALANCING =============== 28276.7 LDB: =============== DONE WITH MIGRATION ================ 28276.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28277 LDB: Largest compute 140 load 0.039043 is 13.2% of average load 0.296473 LDB: Average compute 0.010218 is 3.4% of average load 0.296473 LDB: TIME 28277 LOAD: AVG 0.296473 MAX 0.319235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28277 LOAD: AVG 0.296473 MAX 0.319235 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28277 LOAD: AVG 0.296473 MAX 0.311752 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28277 LDB: =============== DONE WITH MIGRATION ================ 28277 Info: useSync: 1 useProxySync: 0 PRESSURE: 44263000 -312.246 -22.5428 -113.789 -22.5428 -398.918 -140.438 -113.789 -140.438 -468.892 GPRESSURE: 44263000 -182.431 -83.8114 -201.433 -38.9945 -477.42 -105.514 -82.6287 -193.025 -477.01 PRESSAVG: 44263000 0.466585 5.34415 35.5383 5.34415 8.56804 30.589 35.5383 30.589 -7.14383 GPRESSAVG: 44263000 -0.21487 1.8103 33.6691 5.38107 7.88529 30.8842 36.443 30.7869 -5.02915 TIMING: 44263000 CPU: 28277, 0.0084342/step Wall: 28277, 0.0084342/step, 13.4408 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44263000 1869.0263 10364.3822 6897.9949 90.0048 -67632.4304 -768.2860 0.0000 0.0000 21906.3058 -27273.0024 309.5691 -49179.3082 -27106.1973 310.9363 -393.3522 -378.9538 310803.5404 0.6303 0.8804 PRESSURE: 44263500 161.747 -190.277 660.388 -190.277 -137.022 31.0713 660.388 31.0713 -370.058 GPRESSURE: 44263500 32.3651 -149.008 587.317 39.5565 -94.3844 87.5112 627.448 5.48755 -219.816 PRESSAVG: 44263500 58.0814 -12.1372 -27.8136 -12.1372 -47.2023 85.447 -27.8136 85.447 -34.7503 GPRESSAVG: 44263500 54.9349 -15.0333 -27.7452 -12.6174 -46.3893 85.5974 -30.2041 82.6469 -33.4302 TIMING: 44263500 CPU: 28281.2, 0.00840915/step Wall: 28281.2, 0.00840915/step, 13.3997 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44263500 1957.0940 10317.8843 6865.9340 84.1991 -67935.6852 -620.9976 0.0000 0.0000 21984.2515 -27347.3199 310.6706 -49331.5714 -27179.6507 310.3133 -115.1112 -93.9451 309454.5329 -7.9570 -8.2948 PRESSURE: 44264000 -789.522 442.375 -24.9771 442.375 -177.156 -46.6731 -24.9771 -46.6731 -250.846 GPRESSURE: 44264000 -638.976 466.461 -56.124 491.707 -204.842 -158.408 -181.272 -45.3662 -262.22 PRESSAVG: 44264000 -10.1804 -0.0982135 -0.163187 -0.0982135 -11.9089 41.5275 -0.163187 41.5275 -10.3343 GPRESSAVG: 44264000 -10.3399 0.0265988 -1.75473 -0.456185 -12.0356 40.2064 0.627428 42.5478 -9.21596 TIMING: 44264000 CPU: 28285.4, 0.00840575/step Wall: 28285.4, 0.00840575/step, 13.3932 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44264000 1895.3930 10193.5186 6869.7918 81.9769 -67903.0344 -565.3319 0.0000 0.0000 22002.2991 -27425.3870 310.9256 -49427.6861 -27256.6574 309.8201 -405.8412 -368.6794 310896.1846 -10.8079 -10.5305 LDB: ============= START OF LOAD BALANCING ============== 28290.1 LDB: ============== END OF LOAD BALANCING =============== 28290.1 LDB: =============== DONE WITH MIGRATION ================ 28290.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28290.5 LDB: Largest compute 952 load 0.040350 is 13.6% of average load 0.296883 LDB: Average compute 0.010228 is 3.4% of average load 0.296883 LDB: TIME 28290.5 LOAD: AVG 0.296883 MAX 0.320451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28290.5 LOAD: AVG 0.296883 MAX 0.320451 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28290.5 LOAD: AVG 0.296883 MAX 0.312848 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28290.5 LDB: =============== DONE WITH MIGRATION ================ 28290.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44264500 509.891 272.228 -95.9252 272.228 -117.069 363.634 -95.9252 363.634 252.575 GPRESSURE: 44264500 454.192 478.861 -159.744 215.253 -60.8852 390.234 91.3062 382.879 279.17 PRESSAVG: 44264500 -16.9335 6.50773 -18.2499 6.50773 8.32386 -15.3983 -18.2499 -15.3983 7.8207 GPRESSAVG: 44264500 -15.0374 7.82445 -17.9716 4.84579 6.13942 -14.7742 -18.5444 -16.7355 7.06844 TIMING: 44264500 CPU: 28289.6, 0.00842246/step Wall: 28289.6, 0.00842246/step, 13.4186 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44264500 1819.0196 10251.3376 6800.7417 79.9435 -67907.5129 -446.3628 0.0000 0.0000 21918.0999 -27484.7335 309.7357 -49402.8334 -27315.0964 309.3349 215.1324 224.1588 310227.0450 -0.2630 -0.6098 WRITING COORDINATES TO DCD FILE AT STEP 44265000 WRITING COORDINATES TO RESTART FILE AT STEP 44265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44265000 -191.225 132.848 -9.28188 132.848 -287.272 94.8342 -9.28188 94.8342 -207.288 GPRESSURE: 44265000 -188.282 14.1007 23.486 43.2477 -286.649 12.2752 12.96 68.2393 -241.757 PRESSAVG: 44265000 -8.84733 19.9346 -17.6561 19.9346 9.57206 -0.863083 -17.6561 -0.863083 -33.2198 GPRESSAVG: 44265000 -11.2245 17.9765 -18.2392 19.2874 11.1338 -1.11963 -18.9434 -0.552598 -33.9129 TIMING: 44265000 CPU: 28293.8, 0.00847178/step Wall: 28293.8, 0.00847178/step, 13.496 hours remaining, 3845.406250 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: 44265000 1928.8100 10369.1013 6864.7811 84.7806 -67582.8208 -759.6804 0.0000 0.0000 22049.5853 -27045.4430 311.5938 -49095.0282 -26874.9147 310.6180 -228.5950 -238.8960 310082.0643 -10.8317 -11.3345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44265000 PRESSURE: 44265500 212.485 -255.685 -332.318 -255.685 -44.8941 274.804 -332.318 274.804 -208.3 GPRESSURE: 44265500 124.443 -261.108 -209.771 -283.263 182.952 276.051 -85.4565 208.588 -276.425 PRESSAVG: 44265500 56.8334 -18.7825 53.985 -18.7825 -87.5355 -22.1922 53.985 -22.1922 0.227142 GPRESSAVG: 44265500 55.9967 -20.1818 52.0223 -19.8482 -87.3988 -21.5179 57.8957 -22.4646 0.333972 TIMING: 44265500 CPU: 28298, 0.00836316/step Wall: 28298, 0.00836316/step, 13.3218 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44265500 1855.3872 10353.3440 6877.4226 81.1300 -67672.5110 -644.8297 0.0000 0.0000 21896.9505 -27253.1063 309.4369 -49150.0568 -27081.4011 311.1728 -13.5699 10.3234 309024.1298 -10.1583 -10.3560 LDB: ============= START OF LOAD BALANCING ============== 28303.6 LDB: ============== END OF LOAD BALANCING =============== 28303.6 LDB: =============== DONE WITH MIGRATION ================ 28303.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28303.9 LDB: Largest compute 140 load 0.040105 is 13.5% of average load 0.296336 LDB: Average compute 0.010186 is 3.4% of average load 0.296336 LDB: TIME 28303.9 LOAD: AVG 0.296336 MAX 0.319877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28303.9 LOAD: AVG 0.296336 MAX 0.319877 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28303.9 LOAD: AVG 0.296336 MAX 0.312572 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28303.9 LDB: =============== DONE WITH MIGRATION ================ 28303.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44266000 -147.38 -223.456 -725.365 -223.456 664.59 248.786 -725.365 248.786 147.005 GPRESSURE: 44266000 -123.309 -289.753 -477.045 -178.27 770.306 245.67 -821.6 -83.0631 32.8171 PRESSAVG: 44266000 8.28928 2.53171 -29.1319 2.53171 -45.8187 -37.6052 -29.1319 -37.6052 34.8783 GPRESSAVG: 44266000 7.54355 4.0725 -28.5196 2.14535 -44.7839 -38.5034 -30.1941 -39.8585 34.738 TIMING: 44266000 CPU: 28302.2, 0.00841507/step Wall: 28302.2, 0.00841507/step, 13.4033 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44266000 1950.5079 10220.1386 6846.4123 89.2610 -67592.8115 -652.5996 0.0000 0.0000 21964.2468 -27174.8444 310.3879 -49139.0912 -27003.0876 310.5044 221.4050 226.6046 310516.7665 -0.8837 -0.8341 PRESSURE: 44266500 423.887 114.064 -232.752 114.064 189.838 88.3779 -232.752 88.3779 170.283 GPRESSURE: 44266500 417.256 -49.7796 -309.9 176.793 267.974 -28.2396 -3.23059 168.78 149.983 PRESSAVG: 44266500 -37.9788 -31.012 12.2768 -31.012 -21.0368 12.2121 12.2768 12.2121 -2.04527 GPRESSAVG: 44266500 -38.6052 -30.8509 11.9374 -33.5732 -20.6501 12.1507 15.2157 10.4706 -3.59901 TIMING: 44266500 CPU: 28306.4, 0.00833582/step Wall: 28306.4, 0.00833582/step, 13.276 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44266500 1876.0747 10343.1731 6848.4073 79.7008 -67782.7317 -520.9346 0.0000 0.0000 21887.5830 -27268.7273 309.3045 -49156.3103 -27104.5382 309.8943 261.3359 278.4045 309898.0415 -20.3536 -20.9514 PRESSURE: 44267000 493.683 -460.343 -250.104 -460.343 692.109 -466.774 -250.104 -466.774 -145.199 GPRESSURE: 44267000 534.684 -463.166 -93.3559 -628.553 762.618 -436.535 -407.752 -219.083 -174.733 PRESSAVG: 44267000 26.5666 1.12541 -72.0793 1.12541 -21.6394 13.9316 -72.0793 13.9316 3.2532 GPRESSAVG: 44267000 25.1835 -1.24062 -71.1419 3.40481 -20.6462 14.3346 -71.5756 16.0534 1.90805 TIMING: 44267000 CPU: 28310.6, 0.00836523/step Wall: 28310.6, 0.00836523/step, 13.3216 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44267000 1825.5653 10264.3930 6827.5389 70.8540 -67771.4794 -374.2581 0.0000 0.0000 22206.0089 -26951.3774 313.8043 -49157.3863 -26776.7817 310.8533 346.8644 374.1894 310890.1224 2.7268 2.1484 PRESSURE: 44267500 -380.744 -329.811 -70.3202 -329.811 -661.981 -250.13 -70.3202 -250.13 -449.776 GPRESSURE: 44267500 -297.241 -189.667 -63.1752 -287.418 -581.417 -327 79.2586 -195.162 -586.271 PRESSAVG: 44267500 9.5098 -22.2886 -62.2112 -22.2886 30.4231 12.4276 -62.2112 12.4276 2.1371 GPRESSAVG: 44267500 10.5751 -23.243 -62.444 -21.1131 29.3576 13.0273 -60.8878 11.2665 -0.377707 TIMING: 44267500 CPU: 28314.7, 0.00835291/step Wall: 28314.7, 0.00835291/step, 13.3008 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44267500 1915.2869 10395.4769 6882.0538 81.0992 -67707.9044 -758.2777 0.0000 0.0000 22109.1510 -27083.1142 312.4356 -49192.2652 -26905.5228 312.3267 -497.5003 -488.3095 311449.7829 14.0233 13.1850 LDB: ============= START OF LOAD BALANCING ============== 28317 LDB: ============== END OF LOAD BALANCING =============== 28317 LDB: =============== DONE WITH MIGRATION ================ 28317 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28317.3 LDB: Largest compute 952 load 0.041437 is 14.0% of average load 0.296122 LDB: Average compute 0.010209 is 3.4% of average load 0.296122 LDB: TIME 28317.3 LOAD: AVG 0.296122 MAX 0.31706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28317.3 LOAD: AVG 0.296122 MAX 0.31706 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28317.3 LOAD: AVG 0.296122 MAX 0.312331 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28317.3 LDB: =============== DONE WITH MIGRATION ================ 28317.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44268000 -364.541 -32.4502 -39.6489 -32.4502 -207.143 -255.039 -39.6489 -255.039 -204.447 GPRESSURE: 44268000 -269.739 -46.4042 12.5832 154.157 -156.289 -121.359 -223.669 -187.173 -276.493 PRESSAVG: 44268000 14.1237 12.4284 -52.5213 12.4284 -36.335 31.2658 -52.5213 31.2658 -1.32272 GPRESSAVG: 44268000 14.6923 13.0228 -53.0061 14.0023 -37.9661 32.8983 -54.4196 31.5755 -1.88289 TIMING: 44268000 CPU: 28318.9, 0.00834647/step Wall: 28318.9, 0.00834647/step, 13.2894 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44268000 1891.0763 10376.3796 6906.8995 87.3191 -67501.9821 -732.1504 0.0000 0.0000 21961.2068 -27011.2513 310.3449 -48972.4581 -26820.3279 312.3557 -258.7102 -234.1735 311672.9528 -7.8447 -8.3856 PRESSURE: 44268500 -565.782 242.466 40.8286 242.466 122.615 -363.963 40.8286 -363.963 -802.829 GPRESSURE: 44268500 -514.226 276.97 22.0542 204.262 131.826 -359.176 14.4119 -161.735 -841.381 PRESSAVG: 44268500 36.4649 29.2095 -26.1524 29.2095 -17.8862 8.99645 -26.1524 8.99645 1.11032 GPRESSAVG: 44268500 35.2131 28.1761 -26.8563 28.6455 -18.3732 8.15096 -26.8929 9.34575 -0.133212 TIMING: 44268500 CPU: 28323.1, 0.00831961/step Wall: 28323.1, 0.00831961/step, 13.2455 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44268500 1881.2836 10371.5531 6889.1128 85.0101 -67673.8834 -634.5318 0.0000 0.0000 22165.5860 -26915.8696 313.2331 -49081.4556 -26736.1273 313.6726 -415.3320 -407.9271 310761.3790 6.5630 5.5689 PRESSURE: 44269000 -350.532 211.785 -299.468 211.785 -529.042 -45.2549 -299.468 -45.2549 -330.172 GPRESSURE: 44269000 -281.63 260.592 -169.651 182.875 -509.367 -64.2491 -363.234 -138.846 -311.878 PRESSAVG: 44269000 -19.5354 6.02094 30.6255 6.02094 -5.14159 -15.0789 30.6255 -15.0789 -28.5971 GPRESSAVG: 44269000 -20.0511 5.44446 31.9513 4.02571 -3.35537 -16.6263 29.6844 -16.3153 -29.4443 TIMING: 44269000 CPU: 28327.2, 0.00831914/step Wall: 28327.2, 0.00831914/step, 13.2436 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44269000 1897.1114 10424.9815 6880.7152 82.5168 -67508.8526 -901.4051 0.0000 0.0000 22002.4162 -27122.5166 310.9273 -49124.9327 -26950.7735 312.4642 -403.2485 -367.6250 310559.8480 -17.7580 -17.6169 LDB: ============= START OF LOAD BALANCING ============== 28330.3 LDB: ============== END OF LOAD BALANCING =============== 28330.3 LDB: =============== DONE WITH MIGRATION ================ 28330.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28330.6 LDB: Largest compute 952 load 0.039855 is 13.4% of average load 0.296761 LDB: Average compute 0.010197 is 3.4% of average load 0.296761 LDB: TIME 28330.6 LOAD: AVG 0.296761 MAX 0.314883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28330.6 LOAD: AVG 0.296761 MAX 0.314883 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28330.6 LOAD: AVG 0.296761 MAX 0.312113 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28330.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28330.6 PRESSURE: 44269500 -419.162 300.731 124.462 300.731 -147.458 56.1372 124.462 56.1372 610.633 GPRESSURE: 44269500 -291.894 140.682 28.2882 150.659 -168.156 63.8147 -140.982 15.0648 538.759 PRESSAVG: 44269500 -0.46251 20.1288 29.5593 20.1288 -68.9295 69.6053 29.5593 69.6053 -5.5543 GPRESSAVG: 44269500 1.04759 19.3965 28.2824 18.601 -69.0405 69.6211 30.2461 68.7718 -6.04504 TIMING: 44269500 CPU: 28331.4, 0.00832932/step Wall: 28331.4, 0.00832932/step, 13.2587 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44269500 1861.7843 10371.6242 6833.8351 84.3702 -67757.4253 -679.0200 0.0000 0.0000 22064.0645 -27220.7670 311.7984 -49284.8316 -27048.4850 310.8769 14.6709 26.2364 310305.6888 -24.9821 -24.6793 WRITING COORDINATES TO DCD FILE AT STEP 44270000 WRITING COORDINATES TO RESTART FILE AT STEP 44270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44270000 -233.9 -183.518 0.59722 -183.518 -253.05 491.552 0.59722 491.552 -137.124 GPRESSURE: 44270000 -147.633 -141.712 -59.0107 -231.639 -341.908 436.922 -28.6816 524.157 -18.237 PRESSAVG: 44270000 -53.6122 -0.617261 37.3337 -0.617261 -26.9842 1.70778 37.3337 1.70778 -7.74609 GPRESSAVG: 44270000 -55.0404 -1.2275 36.6503 -0.332546 -24.9045 0.378706 38.3174 0.640233 -8.92589 TIMING: 44270000 CPU: 28335.6, 0.00831076/step Wall: 28335.6, 0.00831076/step, 13.228 hours remaining, 3845.406250 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: 44270000 1907.0370 10395.5807 6925.4159 84.5931 -67949.4592 -542.3589 0.0000 0.0000 21865.0430 -27314.1484 308.9860 -49179.1914 -27134.4900 310.1314 -208.0244 -169.2592 311586.5021 -29.4475 -29.6236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44270000 PRESSURE: 44270500 -360.549 1.65034 -104.362 1.65034 -97.8027 185.127 -104.362 185.127 154.788 GPRESSURE: 44270500 -403.136 91.5332 -163.498 -105.519 -22.792 239.473 -44.7783 189.399 173.356 PRESSAVG: 44270500 15.8415 -32.6736 26.9982 -32.6736 -6.13401 42.8446 26.9982 42.8446 35.3743 GPRESSAVG: 44270500 16.5464 -32.6425 26.0429 -33.2948 -7.01669 42.3842 26.1185 41.3094 35.4099 TIMING: 44270500 CPU: 28339.7, 0.00832597/step Wall: 28339.7, 0.00832597/step, 13.251 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44270500 1892.6457 10358.6069 6825.3478 80.8608 -67562.7419 -720.5827 0.0000 0.0000 21979.3878 -27146.4755 310.6018 -49125.8633 -26980.4004 311.4244 -101.1876 -84.1906 311020.6567 15.0273 14.9798 LDB: ============= START OF LOAD BALANCING ============== 28343.6 LDB: ============== END OF LOAD BALANCING =============== 28343.6 LDB: =============== DONE WITH MIGRATION ================ 28343.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28343.9 LDB: Largest compute 952 load 0.043023 is 14.5% of average load 0.296447 LDB: Average compute 0.010189 is 3.4% of average load 0.296447 LDB: TIME 28343.9 LOAD: AVG 0.296447 MAX 0.316938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28343.9 LOAD: AVG 0.296447 MAX 0.316938 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28343.9 LOAD: AVG 0.296447 MAX 0.312646 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28343.9 LDB: =============== DONE WITH MIGRATION ================ 28343.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44271000 -854.274 98.0521 12.7515 98.0521 -320.684 0.153708 12.7515 0.153708 -577.306 GPRESSURE: 44271000 -688.555 -58.3618 51.455 150.982 -343.742 90.6063 -273.392 -269.147 -757.73 PRESSAVG: 44271000 30.1286 4.27289 9.34672 4.27289 -21.8113 -17.0442 9.34672 -17.0442 -0.889194 GPRESSAVG: 44271000 29.1037 3.82149 8.79358 2.97623 -22.1431 -15.53 9.78078 -21.5271 0.494835 TIMING: 44271000 CPU: 28343.9, 0.0083344/step Wall: 28343.9, 0.0083344/step, 13.2633 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44271000 1935.3931 10328.1548 6853.9013 83.7587 -67430.0212 -1020.8361 0.0000 0.0000 22196.6621 -27052.9872 313.6722 -49249.6494 -26880.7095 310.7770 -584.0878 -596.6756 310405.5613 2.4760 2.4851 PRESSURE: 44271500 -97.3153 354.182 -55.3866 354.182 442.625 30.5675 -55.3866 30.5675 73.358 GPRESSURE: 44271500 -46.362 364.02 -24.5762 234.045 351.406 9.94299 -133.853 125.494 97.1081 PRESSAVG: 44271500 10.8155 56.6954 -29.5057 56.6954 0.717112 -19.7443 -29.5057 -19.7443 -21.0223 GPRESSAVG: 44271500 12.0111 53.6096 -30.323 55.4061 -0.829095 -22.1174 -29.6174 -17.9562 -21.7911 TIMING: 44271500 CPU: 28348, 0.00828819/step Wall: 28348, 0.00828819/step, 13.1886 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44271500 1835.3083 10395.4578 6835.5102 77.3452 -67701.8458 -682.1422 0.0000 0.0000 21836.7914 -27403.5750 308.5867 -49240.3664 -27233.9462 311.4899 139.5558 134.0507 311508.7811 -3.1632 -3.5364 PRESSURE: 44272000 -145.448 34.9619 19.9898 34.9619 -362.661 -151.129 19.9898 -151.129 145.476 GPRESSURE: 44272000 -29.1778 163.773 -7.20832 -216.82 -286.336 -62.7995 26.3677 -337.217 107.93 PRESSAVG: 44272000 4.21477 -40.7383 74.9456 -40.7383 -9.19864 -36.3659 74.9456 -36.3659 2.72835 GPRESSAVG: 44272000 4.10283 -42.0233 73.164 -41.5722 -9.93801 -35.2249 74.7062 -37.0877 3.99605 TIMING: 44272000 CPU: 28352.2, 0.00833897/step Wall: 28352.2, 0.00833898/step, 13.2682 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44272000 1804.5265 10313.5987 6854.1474 93.6638 -67838.2227 -618.0182 0.0000 0.0000 21765.5410 -27624.7635 307.5799 -49390.3045 -27458.6543 309.1603 -120.8779 -69.1944 310353.0766 -0.7518 -0.6130 LDB: ============= START OF LOAD BALANCING ============== 28356.9 LDB: ============== END OF LOAD BALANCING =============== 28356.9 LDB: =============== DONE WITH MIGRATION ================ 28356.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28357.3 LDB: Largest compute 1092 load 0.038290 is 12.9% of average load 0.296738 LDB: Average compute 0.010202 is 3.4% of average load 0.296738 LDB: TIME 28357.3 LOAD: AVG 0.296738 MAX 0.318496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28357.3 LOAD: AVG 0.296738 MAX 0.318496 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28357.3 LOAD: AVG 0.296738 MAX 0.312559 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28357.3 LDB: =============== DONE WITH MIGRATION ================ 28357.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44272500 -16.3462 382.487 212.675 382.487 -551.473 211.214 212.675 211.214 198.184 GPRESSURE: 44272500 69.1537 361.101 187.191 309.987 -527.959 183.984 165.045 366.777 177.173 PRESSAVG: 44272500 7.20325 -44.2358 25.807 -44.2358 -15.6724 37.643 25.807 37.643 -4.8422 GPRESSAVG: 44272500 9.08038 -41.5961 25.59 -43.2756 -17.1018 35.5205 25.4813 37.2579 -3.17459 TIMING: 44272500 CPU: 28356.4, 0.00834073/step Wall: 28356.4, 0.00834073/step, 13.2699 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44272500 1820.0313 10175.9060 6862.7721 75.6257 -67775.4833 -641.9326 0.0000 0.0000 21773.5065 -27709.5743 307.6924 -49483.0808 -27540.5554 308.2750 -123.2118 -93.8774 313042.8234 -4.4371 -3.7320 PRESSURE: 44273000 -10.3389 -56.5906 -17.2676 -56.5906 -100.498 96.178 -17.2676 96.178 139.262 GPRESSURE: 44273000 38.75 -151.421 -12.03 -37.0146 -141.14 26.239 -142.951 120.107 152.126 PRESSAVG: 44273000 -9.8477 -33.6231 56.6987 -33.6231 -21.038 29.2957 56.6987 29.2957 -17.7445 GPRESSAVG: 44273000 -7.9859 -32.8938 57.0163 -31.2637 -19.756 28.6617 55.7719 27.9072 -17.4311 TIMING: 44273000 CPU: 28360.5, 0.00835511/step Wall: 28360.5, 0.00835511/step, 13.2916 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44273000 1872.8963 10365.7707 6818.6895 80.0211 -67806.1320 -575.7825 0.0000 0.0000 21654.3693 -27590.1676 306.0088 -49244.5369 -27414.5457 308.4453 9.4751 16.5789 311821.4342 -16.2101 -15.0577 PRESSURE: 44273500 -37.5279 170.438 -269.31 170.438 -529.382 -92.5425 -269.31 -92.5425 -278.037 GPRESSURE: 44273500 -102.853 155.565 -160.73 220.841 -420.897 -107.758 -165.799 -149.252 -257.853 PRESSAVG: 44273500 -22.5889 -25.325 -24.6904 -25.325 33.3072 -44.623 -24.6904 -44.623 -1.14579 GPRESSAVG: 44273500 -22.0108 -25.195 -23.9527 -26.7252 33.0421 -43.2786 -25.9425 -42.9657 -1.31181 TIMING: 44273500 CPU: 28364.7, 0.00836461/step Wall: 28364.7, 0.0083646/step, 13.3055 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44273500 1876.3699 10399.7145 6835.7120 76.6198 -68037.1595 -475.6990 0.0000 0.0000 21636.1434 -27688.2989 305.7513 -49324.4423 -27526.4237 308.4123 -281.6491 -260.5345 310585.0656 3.1908 3.2398 LDB: ============= START OF LOAD BALANCING ============== 28370.3 LDB: ============== END OF LOAD BALANCING =============== 28370.3 LDB: =============== DONE WITH MIGRATION ================ 28370.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28370.6 LDB: Largest compute 952 load 0.043194 is 14.5% of average load 0.298174 LDB: Average compute 0.010201 is 3.4% of average load 0.298174 LDB: TIME 28370.6 LOAD: AVG 0.298174 MAX 0.317448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28370.6 LOAD: AVG 0.298174 MAX 0.317448 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28370.6 LOAD: AVG 0.298174 MAX 0.313671 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28370.6 LDB: =============== DONE WITH MIGRATION ================ 28370.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44274000 -217.055 256.095 -341.947 256.095 -88.3013 269.976 -341.947 269.976 -177.911 GPRESSURE: 44274000 -158.928 483.303 -244.117 128.289 -129.43 276.686 -341.575 203.078 -156.946 PRESSAVG: 44274000 -39.6491 -31.3059 -7.56096 -31.3059 54.0997 5.43345 -7.56096 5.43345 -33.9445 GPRESSAVG: 44274000 -38.9153 -31.2235 -7.64118 -31.8222 53.4475 5.83684 -7.97254 7.70825 -34.8306 TIMING: 44274000 CPU: 28368.9, 0.0083513/step Wall: 28368.9, 0.0083513/step, 13.2832 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44274000 1925.4094 10331.5843 6795.2012 77.4945 -67964.1328 -508.5341 0.0000 0.0000 22166.2920 -27176.6854 313.2431 -49342.9775 -27000.8581 309.8077 -161.0889 -148.4347 310063.8133 -6.4980 -6.7662 PRESSURE: 44274500 32.6734 316.271 -292.516 316.271 -116.25 167.579 -292.516 167.579 456.525 GPRESSURE: 44274500 141.212 390.114 -207.461 345.504 -0.346239 246.494 -364.951 73.0414 299.199 PRESSAVG: 44274500 -32.4422 -18.3313 37.2855 -18.3313 18.5092 -36.3657 37.2855 -36.3657 -16.7712 GPRESSAVG: 44274500 -32.5657 -18.016 38.4791 -18.4232 20.6828 -37.0765 37.0137 -36.8429 -16.1254 TIMING: 44274500 CPU: 28373.1, 0.00836442/step Wall: 28373.1, 0.00836442/step, 13.3029 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44274500 1893.1943 10377.4506 6807.4751 90.9678 -67989.6369 -488.4588 0.0000 0.0000 22031.3230 -27277.6851 311.3357 -49309.0080 -27096.4290 310.9921 124.3162 146.6882 312608.0922 -10.2348 -9.3361 WRITING COORDINATES TO DCD FILE AT STEP 44275000 WRITING COORDINATES TO RESTART FILE AT STEP 44275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44275000 34.7896 17.3671 661.286 17.3671 -421.708 -269.142 661.286 -269.142 -605.079 GPRESSURE: 44275000 -62.0347 -38.5119 527.039 72.1488 -245.89 -174.127 467.579 -168.604 -653.123 PRESSAVG: 44275000 -9.27953 23.0957 71.8116 23.0957 18.6051 4.90769 71.8116 4.90769 5.48047 GPRESSAVG: 44275000 -8.78104 20.6944 73.1137 25.2563 19.0224 4.01759 71.1714 6.15115 6.47752 TIMING: 44275000 CPU: 28377.3, 0.00837514/step Wall: 28377.3, 0.00837514/step, 13.3188 hours remaining, 3845.406250 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: 44275000 1960.4354 10428.5792 6826.9118 76.5328 -67903.6307 -518.1830 0.0000 0.0000 22013.9259 -27115.4285 311.0899 -49129.3543 -26949.1327 311.0544 -330.6657 -320.3494 310797.5135 4.9353 5.5730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44275000 PRESSURE: 44275500 133.465 -408.637 199.514 -408.637 1083.15 521.619 199.514 521.619 749.946 GPRESSURE: 44275500 62.6075 -203.209 200.074 -378.537 1079.25 640.384 137.622 469.727 831.263 PRESSAVG: 44275500 3.94292 -8.54164 28.6383 -8.54164 -55.6364 -20.5705 28.6383 -20.5705 -30.8921 GPRESSAVG: 44275500 4.56091 -6.29575 29.7943 -10.3155 -57.287 -21.5905 29.3332 -19.0759 -30.2211 TIMING: 44275500 CPU: 28381.4, 0.00829946/step Wall: 28381.4, 0.00829946/step, 13.1973 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44275500 1822.9316 10373.6403 6874.0480 84.2535 -68097.7177 -318.4661 0.0000 0.0000 21978.7375 -27282.5729 310.5926 -49261.3104 -27106.7071 310.7660 655.5214 657.7069 312337.8630 -27.5285 -27.6491 LDB: ============= START OF LOAD BALANCING ============== 28383.7 LDB: ============== END OF LOAD BALANCING =============== 28383.7 LDB: =============== DONE WITH MIGRATION ================ 28383.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28384 LDB: Largest compute 952 load 0.040366 is 13.6% of average load 0.296120 LDB: Average compute 0.010126 is 3.4% of average load 0.296120 LDB: TIME 28384 LOAD: AVG 0.29612 MAX 0.31566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28384 LOAD: AVG 0.29612 MAX 0.31566 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28384 LOAD: AVG 0.29612 MAX 0.311985 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28384 LDB: =============== DONE WITH MIGRATION ================ 28384 Info: useSync: 1 useProxySync: 0 PRESSURE: 44276000 -54.1115 167.624 48.8477 167.624 754.077 91.4922 48.8477 91.4922 -111.083 GPRESSURE: 44276000 -18.0751 146.639 120.169 141.715 711.935 -23.412 173.849 58.6472 -5.12558 PRESSAVG: 44276000 -3.63061 -25.7718 -18.667 -25.7718 35.01 44.7662 -18.667 44.7662 12.9221 GPRESSAVG: 44276000 -5.2932 -28.1608 -19.0167 -24.9383 34.7738 46.3195 -17.9072 45.3439 12.8771 TIMING: 44276000 CPU: 28385.6, 0.00833139/step Wall: 28385.6, 0.00833139/step, 13.2469 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44276000 1860.5873 10340.0263 6819.7753 79.5540 -67772.4820 -668.5615 0.0000 0.0000 21894.9593 -27446.1412 309.4087 -49341.1004 -27272.7075 309.1841 196.2942 229.5780 311295.4902 14.7671 14.1192 PRESSURE: 44276500 -627.946 -134.143 89.36 -134.143 333.271 230.092 89.36 230.092 299.044 GPRESSURE: 44276500 -623.906 -1.45457 66.3054 -297.965 416.286 56.728 120.683 261.567 324.051 PRESSAVG: 44276500 -39.3389 3.64756 66.9459 3.64756 -7.06181 -0.066053 66.9459 -0.066053 30.1655 GPRESSAVG: 44276500 -38.4222 3.69939 67.485 2.10535 -5.25988 0.716785 65.7198 -0.0718282 27.5915 TIMING: 44276500 CPU: 28389.7, 0.00831992/step Wall: 28389.7, 0.00831992/step, 13.2275 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44276500 1816.9419 10324.0242 6786.8728 74.3719 -68089.6007 -487.5113 0.0000 0.0000 21846.5547 -27728.3464 308.7247 -49574.9011 -27557.1970 308.4823 1.4565 38.8103 310711.8154 -5.4118 -5.3635 PRESSURE: 44277000 413.775 -292.83 169.434 -292.83 1130.45 278.006 169.434 278.006 246.144 GPRESSURE: 44277000 476.139 -163.328 394.155 -269.085 1013.15 352.355 49.5598 273.507 310.446 PRESSAVG: 44277000 63.0835 48.132 40.4145 48.132 -18.3893 54.4318 40.4145 54.4318 -7.17198 GPRESSAVG: 44277000 63.4477 47.5339 40.4541 46.4711 -18.8747 52.8574 39.0697 54.6434 -5.75608 TIMING: 44277000 CPU: 28393.9, 0.00833705/step Wall: 28393.9, 0.00833705/step, 13.2536 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44277000 1865.9920 10158.6366 6833.8242 79.6043 -68183.6313 -386.4864 0.0000 0.0000 21866.5384 -27765.5223 309.0071 -49632.0607 -27590.7839 307.6825 596.7894 599.9107 310608.0339 12.5074 12.9390 LDB: ============= START OF LOAD BALANCING ============== 28397 LDB: ============== END OF LOAD BALANCING =============== 28397 LDB: =============== DONE WITH MIGRATION ================ 28397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28397.3 LDB: Largest compute 952 load 0.038664 is 13.0% of average load 0.296386 LDB: Average compute 0.010183 is 3.4% of average load 0.296386 LDB: TIME 28397.3 LOAD: AVG 0.296386 MAX 0.315839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28397.3 LOAD: AVG 0.296386 MAX 0.315839 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28397.3 LOAD: AVG 0.296386 MAX 0.312628 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28397.3 LDB: =============== DONE WITH MIGRATION ================ 28397.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44277500 -50.8348 49.7711 102.337 49.7711 -177.581 -107.217 102.337 -107.217 -696.471 GPRESSURE: 44277500 -22.4005 153.718 143.528 59.0151 -298.749 -125.442 80.4327 38.868 -562.298 PRESSAVG: 44277500 -19.8138 -6.15969 57.6788 -6.15969 62.4423 22.8504 57.6788 22.8504 16.0566 GPRESSAVG: 44277500 -20.3521 -5.99368 55.554 -8.40222 65.0801 23.7703 60.0054 20.2987 15.2047 TIMING: 44277500 CPU: 28398.1, 0.00836631/step Wall: 28398.1, 0.00836631/step, 13.299 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44277500 1917.8778 10376.6470 6818.6773 79.4646 -68251.4467 -394.9803 0.0000 0.0000 22057.9774 -27395.7830 311.7124 -49453.7604 -27227.2540 309.5733 -308.2956 -294.4825 311585.8849 19.5617 19.9776 PRESSURE: 44278000 -61.7828 14.9111 -102.49 14.9111 445.791 -304.385 -102.49 -304.385 212.361 GPRESSURE: 44278000 -39.4797 53.9631 -13.2815 52.7999 493.645 -194.401 -39.342 -433.456 130.53 PRESSAVG: 44278000 36.2035 -0.101851 74.6863 -0.101851 22.5793 63.696 74.6863 63.696 -37.0705 GPRESSAVG: 44278000 35.9557 0.979652 75.5355 1.11967 21.8599 65.1331 72.9144 63.8112 -36.9275 TIMING: 44278000 CPU: 28402.3, 0.00837675/step Wall: 28402.3, 0.00837675/step, 13.3144 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44278000 1898.5453 10294.4678 6842.5832 76.7038 -68006.8913 -450.5823 0.0000 0.0000 22029.7194 -27315.4542 311.3131 -49345.1736 -27147.2644 309.6868 198.7900 194.8985 311009.5946 7.2374 6.9627 PRESSURE: 44278500 553.814 200.907 -105.203 200.907 75.5303 194.681 -105.203 194.681 -682.056 GPRESSURE: 44278500 312.371 228.842 -89.8297 40.2054 208.81 448.043 -27.403 -35.5924 -494.299 PRESSAVG: 44278500 -71.0609 22.5201 59.2642 22.5201 6.28937 19.8392 59.2642 19.8392 -38.9929 GPRESSAVG: 44278500 -69.1593 24.1654 59.3382 22.047 4.39174 17.5841 60.9484 21.5135 -39.4863 TIMING: 44278500 CPU: 28406.5, 0.00836551/step Wall: 28406.5, 0.00836551/step, 13.2953 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44278500 1904.9221 10397.0792 6935.6981 92.6044 -68079.9487 -407.5828 0.0000 0.0000 21927.9137 -27229.3140 309.8744 -49157.2276 -27057.2757 310.2277 -17.5707 8.9608 311519.1629 -34.5881 -34.7513 LDB: ============= START OF LOAD BALANCING ============== 28410.4 LDB: ============== END OF LOAD BALANCING =============== 28410.4 LDB: =============== DONE WITH MIGRATION ================ 28410.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28410.7 LDB: Largest compute 1202 load 0.038124 is 12.8% of average load 0.296914 LDB: Average compute 0.010196 is 3.4% of average load 0.296914 LDB: TIME 28410.7 LOAD: AVG 0.296914 MAX 0.320834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28410.7 LOAD: AVG 0.296914 MAX 0.320834 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28410.7 LOAD: AVG 0.296914 MAX 0.312737 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28410.7 LDB: =============== DONE WITH MIGRATION ================ 28410.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44279000 -346.412 7.17963 266.784 7.17963 -711.007 -209.355 266.784 -209.355 -311.248 GPRESSURE: 44279000 -518.642 47.5022 168.666 60.9425 -586.7 -180.988 175.777 -245.831 -290.4 PRESSAVG: 44279000 17.2614 30.4914 29.3012 30.4914 29.747 0.334077 29.3012 0.334077 -13.0737 GPRESSAVG: 44279000 15.0124 29.846 29.3855 31.9613 29.0733 0.841359 29.4351 1.50633 -12.7197 TIMING: 44279000 CPU: 28410.7, 0.00838864/step Wall: 28410.7, 0.00838864/step, 13.3309 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44279000 1872.0131 10371.6871 6879.1922 74.7830 -67963.3550 -647.9939 0.0000 0.0000 21970.9273 -27442.7462 310.4823 -49413.6735 -27264.6607 310.6168 -456.2222 -465.2472 311334.5206 11.3116 10.4553 PRESSURE: 44279500 -399.484 -13.8299 0.987431 -13.8299 -400.5 -103.196 0.987431 -103.196 -20.3139 GPRESSURE: 44279500 -182.622 -18.6655 -80.6751 -10.2396 -452.634 -211.399 105.01 -26.8407 -187.89 PRESSAVG: 44279500 -9.35324 -14.7793 34.6567 -14.7793 28.3434 -16.0052 34.6567 -16.0052 36.5674 GPRESSAVG: 44279500 -7.62145 -15.3985 35.7341 -13.4642 27.8073 -15.6264 33.6211 -16.4616 36.9292 TIMING: 44279500 CPU: 28414.8, 0.00836917/step Wall: 28414.8, 0.00836917/step, 13.2988 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44279500 1952.9496 10401.8096 6835.8272 79.9108 -67746.0920 -726.3829 0.0000 0.0000 21720.5231 -27481.4545 306.9437 -49201.9776 -27317.1232 310.0409 -273.4327 -274.3821 310797.9877 18.5192 19.0383 WRITING COORDINATES TO DCD FILE AT STEP 44280000 WRITING COORDINATES TO RESTART FILE AT STEP 44280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44280000 565.045 91.4366 253.077 91.4366 -332.4 418.35 253.077 418.35 303.589 GPRESSURE: 44280000 611.047 -42.0416 310.893 160.113 -344.253 345.697 208.367 278.908 301.152 PRESSAVG: 44280000 -6.07427 16.329 -31.459 16.329 24.824 33.3484 -31.459 33.3484 4.36753 GPRESSAVG: 44280000 -6.59979 17.465 -31.2444 14.7504 24.3521 32.5271 -32.1579 34.9514 5.69334 TIMING: 44280000 CPU: 28419, 0.00839874/step Wall: 28419, 0.00839873/step, 13.3447 hours remaining, 3845.406250 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: 44280000 1868.7496 10285.5098 6844.3856 77.4414 -67845.4151 -451.9756 0.0000 0.0000 21836.5147 -27384.7897 308.5828 -49221.3044 -27215.1469 309.5225 178.7448 189.3154 312612.9800 7.7058 7.8152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44280000 LDB: ============= START OF LOAD BALANCING ============== 28423.8 LDB: ============== END OF LOAD BALANCING =============== 28423.8 LDB: =============== DONE WITH MIGRATION ================ 28423.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28424.1 LDB: Largest compute 754 load 0.037865 is 12.8% of average load 0.296508 LDB: Average compute 0.010168 is 3.4% of average load 0.296508 LDB: TIME 28424.1 LOAD: AVG 0.296508 MAX 0.318786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28424.1 LOAD: AVG 0.296508 MAX 0.318786 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28424.1 LOAD: AVG 0.296508 MAX 0.3126 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28424.1 LDB: =============== DONE WITH MIGRATION ================ 28424.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44280500 561.31 -413.895 -91.2975 -413.895 -165.071 294.803 -91.2975 294.803 340.085 GPRESSURE: 44280500 623.902 -371.678 -114.761 -197.069 -95.6061 400.734 -114.984 307.832 267.957 PRESSAVG: 44280500 40.508 -48.295 13.3869 -48.295 -92.4975 16.41 13.3869 16.41 21.1364 GPRESSAVG: 44280500 41.0568 -46.7994 12.4576 -44.3633 -91.5758 17.1663 15.2228 18.9826 20.9032 TIMING: 44280500 CPU: 28423.2, 0.00835455/step Wall: 28423.2, 0.00835456/step, 13.2733 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44280500 1790.4222 10479.3722 6802.2113 90.1159 -67905.3285 -512.9498 0.0000 0.0000 21984.8915 -27271.2653 310.6796 -49256.1568 -27113.8209 309.6304 245.4412 265.4177 311904.4409 -10.2844 -9.8719 PRESSURE: 44281000 -306.458 -123.561 -207.235 -123.561 -97.3856 -304.5 -207.235 -304.5 83.2584 GPRESSURE: 44281000 -281.263 -219.214 -417.884 -139.225 17.0031 -425.666 -128.094 -422.145 2.79154 PRESSAVG: 44281000 88.5149 12.8304 -11.2996 12.8304 -30.4306 47.7905 -11.2996 47.7905 3.2913 GPRESSAVG: 44281000 86.7902 12.6363 -11.4275 10.7709 -31.1967 48.1462 -12.3836 46.531 1.70795 TIMING: 44281000 CPU: 28427.4, 0.00836977/step Wall: 28427.4, 0.00836977/step, 13.2963 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44281000 1793.9102 10278.9627 6861.0908 85.8130 -67988.5527 -332.0737 0.0000 0.0000 22221.5732 -27079.2765 314.0243 -49300.8497 -26894.1379 310.4476 -106.8616 -87.1560 311581.0941 20.4585 19.1005 PRESSURE: 44281500 -372.979 43.8896 -252.909 43.8896 -143.786 58.4365 -252.909 58.4365 598.115 GPRESSURE: 44281500 -183.557 -226.453 -149.869 69.2798 -121.873 79.5379 -109.371 120.66 465.939 PRESSAVG: 44281500 -10.7724 14.5266 -17.0465 14.5266 -18.8603 44.6681 -17.0465 44.6681 37.661 GPRESSAVG: 44281500 -10.4591 11.7892 -17.4754 14.0345 -19.548 46.6526 -15.1956 42.4597 36.6005 TIMING: 44281500 CPU: 28431.6, 0.00835553/step Wall: 28431.6, 0.00835553/step, 13.2725 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44281500 1893.9948 10351.0084 6847.8721 75.8971 -67694.2261 -558.5103 0.0000 0.0000 21680.6104 -27403.3536 306.3797 -49083.9640 -27232.7292 310.9770 27.1169 53.5030 312215.6679 2.6761 2.1978 LDB: ============= START OF LOAD BALANCING ============== 28437.2 LDB: ============== END OF LOAD BALANCING =============== 28437.2 LDB: =============== DONE WITH MIGRATION ================ 28437.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28437.5 LDB: Largest compute 127 load 0.040148 is 13.6% of average load 0.296104 LDB: Average compute 0.010197 is 3.4% of average load 0.296104 LDB: TIME 28437.5 LOAD: AVG 0.296104 MAX 0.321182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28437.5 LOAD: AVG 0.296104 MAX 0.321182 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28437.5 LOAD: AVG 0.296104 MAX 0.311775 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28437.5 LDB: =============== DONE WITH MIGRATION ================ 28437.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44282000 -185.226 19.8031 -13.7064 19.8031 -735.744 200.614 -13.7064 200.614 208.191 GPRESSURE: 44282000 -277.383 97.0418 -3.49879 207.687 -500.157 248.605 -143.946 327.5 139.27 PRESSAVG: 44282000 -43.7436 18.0963 5.66633 18.0963 24.3724 64.5158 5.66633 64.5158 -5.78272 GPRESSAVG: 44282000 -46.4258 18.5554 6.68348 19.2682 24.8611 65.4141 6.6003 65.5607 -5.95353 TIMING: 44282000 CPU: 28435.8, 0.00836414/step Wall: 28435.8, 0.00836414/step, 13.285 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44282000 1903.6003 10262.8015 6824.0478 74.6084 -68066.8125 -563.7751 0.0000 0.0000 22073.0250 -27492.5047 311.9251 -49565.5297 -27318.9382 309.6503 -237.5929 -212.7564 311033.1864 -8.3846 -9.1727 PRESSURE: 44282500 -94.9145 103.225 208.647 103.225 221.485 -34.4169 208.647 -34.4169 163.175 GPRESSURE: 44282500 -36.2182 175.018 344.179 195.488 128.264 -133.492 -37.7723 65.3147 236.544 PRESSAVG: 44282500 13.2842 21.0087 -18.6556 21.0087 0.636024 32.5316 -18.6556 32.5316 -3.19385 GPRESSAVG: 44282500 13.6428 23.786 -17.2743 18.9806 -2.80838 32.7815 -21.4083 32.0655 -2.29102 TIMING: 44282500 CPU: 28439.9, 0.0083311/step Wall: 28439.9, 0.0083311/step, 13.2314 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44282500 1830.9728 10444.4592 6817.1672 88.0949 -67792.8054 -632.3859 0.0000 0.0000 21884.1444 -27360.3528 309.2559 -49244.4972 -27187.6656 309.4612 96.5817 109.5299 311268.3588 3.5755 2.8478 PRESSURE: 44283000 9.38594 -230.484 7.60555 -230.484 -625.235 -2.89463 7.60555 -2.89463 214.182 GPRESSURE: 44283000 17.0319 -377.686 10.0495 -256.992 -515.268 28.2185 -256.983 -220.459 132.23 PRESSAVG: 44283000 3.6011 -16.6476 -44.4986 -16.6476 -19.1856 -36.1829 -44.4986 -36.1829 16.4347 GPRESSAVG: 44283000 2.1777 -17.2326 -45.1897 -15.6728 -18.455 -36.8677 -45.011 -37.8207 15.7206 TIMING: 44283000 CPU: 28444.1, 0.00830498/step Wall: 28444.1, 0.00830498/step, 13.1888 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44283000 1882.2380 10489.1644 6852.8304 88.8973 -67792.4603 -652.0842 0.0000 0.0000 22044.5393 -27086.8750 311.5225 -49131.4142 -26910.5522 310.9175 -133.8888 -122.0022 312038.2192 0.2834 -0.1856 PRESSURE: 44283500 516.466 191.899 486.71 191.899 185.989 -159.095 486.71 -159.095 -188.123 GPRESSURE: 44283500 475.736 10.7244 466.241 120.034 94.7771 -132.489 363.349 -234.393 14.2544 PRESSAVG: 44283500 -10.4599 -48.8608 24.072 -48.8608 -1.88835 48.7288 24.072 48.7288 9.74642 GPRESSAVG: 44283500 -10.2551 -50.6208 25.0452 -49.1086 -2.25388 47.4729 25.0393 48.9663 9.46874 TIMING: 44283500 CPU: 28448.2, 0.008313/step Wall: 28448.2, 0.008313/step, 13.2003 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44283500 1873.4560 10493.7676 6760.4828 73.6968 -67693.2637 -563.9630 0.0000 0.0000 21802.9191 -27252.9043 308.1081 -49055.8235 -27078.0990 311.7916 171.4440 194.9226 313496.2303 -0.8673 -1.0134 LDB: ============= START OF LOAD BALANCING ============== 28450.5 LDB: ============== END OF LOAD BALANCING =============== 28450.5 LDB: =============== DONE WITH MIGRATION ================ 28450.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28450.8 LDB: Largest compute 952 load 0.039560 is 13.4% of average load 0.295859 LDB: Average compute 0.010171 is 3.4% of average load 0.295859 LDB: TIME 28450.8 LOAD: AVG 0.295859 MAX 0.324515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28450.8 LOAD: AVG 0.295859 MAX 0.324515 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28450.8 LOAD: AVG 0.295859 MAX 0.311934 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28450.8 LDB: =============== DONE WITH MIGRATION ================ 28450.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44284000 -101.204 83.5241 372.066 83.5241 -841.065 -250.855 372.066 -250.855 23.2559 GPRESSURE: 44284000 -69.7507 231.83 417.503 168.956 -665.519 -238.585 208.723 -37.8892 -118.55 PRESSAVG: 44284000 -6.45397 51.7543 27.6268 51.7543 44.9549 21.5042 27.6268 21.5042 3.14335 GPRESSAVG: 44284000 -6.08005 52.6611 29.6044 52.0733 45.4568 21.362 26.4198 18.4116 1.20266 TIMING: 44284000 CPU: 28452.4, 0.00838865/step Wall: 28452.4, 0.00838865/step, 13.3193 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44284000 1897.3498 10380.1718 6796.0446 73.4851 -68130.5377 -595.5084 0.0000 0.0000 22046.5025 -27532.4925 311.5503 -49578.9950 -27358.5359 310.9058 -306.3378 -284.6067 311454.2492 13.8814 13.5265 PRESSURE: 44284500 -50.1351 -129.348 -226.577 -129.348 371.451 -32.023 -226.577 -32.023 -622.228 GPRESSURE: 44284500 -6.99685 -36.2329 -204.934 -9.88329 289.122 -50.5809 -137.499 105.165 -545.607 PRESSAVG: 44284500 -37.6241 16.1538 37.7645 16.1538 65.3149 34.6215 37.7645 34.6215 -7.19605 GPRESSAVG: 44284500 -38.221 17.0724 37.7423 17.1804 64.0725 33.2511 37.9163 34.4773 -7.40436 TIMING: 44284500 CPU: 28456.6, 0.0083635/step Wall: 28456.6, 0.00836351/step, 13.2782 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44284500 1882.9819 10441.0550 6834.8777 77.2828 -67921.2913 -567.8556 0.0000 0.0000 21950.6763 -27302.2732 310.1961 -49252.9495 -27138.6102 309.9941 -100.3039 -87.8272 310753.1464 6.8316 6.1490 WRITING COORDINATES TO DCD FILE AT STEP 44285000 WRITING COORDINATES TO RESTART FILE AT STEP 44285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44285000 -238.536 -87.8965 -323.731 -87.8965 -514.833 -111.636 -323.731 -111.636 -219.038 GPRESSURE: 44285000 -140.248 -92.5696 -201.725 -199.269 -446.998 81.3396 -228.707 -126.833 -331.367 PRESSAVG: 44285000 10.4537 -36.1627 40.02 -36.1627 -35.2855 16.6709 40.02 16.6709 -9.61714 GPRESSAVG: 44285000 9.31409 -37.877 40.6452 -37.392 -36.5603 17.8447 40.6326 14.8035 -9.78061 TIMING: 44285000 CPU: 28460.8, 0.00836233/step Wall: 28460.8, 0.00836233/step, 13.2752 hours remaining, 3845.406250 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: 44285000 1861.1722 10304.7892 6835.9091 83.6962 -68113.8250 -452.2465 0.0000 0.0000 21985.9854 -27494.5195 310.6951 -49480.5049 -27319.5358 309.8076 -324.1358 -306.2044 311910.1505 -11.4830 -12.3423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44285000 LDB: ============= START OF LOAD BALANCING ============== 28463.9 LDB: ============== END OF LOAD BALANCING =============== 28463.9 LDB: =============== DONE WITH MIGRATION ================ 28463.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28464.2 LDB: Largest compute 754 load 0.039575 is 13.4% of average load 0.296119 LDB: Average compute 0.010160 is 3.4% of average load 0.296119 LDB: TIME 28464.2 LOAD: AVG 0.296119 MAX 0.320116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28464.2 LOAD: AVG 0.296119 MAX 0.320116 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28464.2 LOAD: AVG 0.296119 MAX 0.312021 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28464.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28464.2 PRESSURE: 44285500 -385.988 159.81 -503.878 159.81 -478.187 28.6842 -503.878 28.6842 -169.579 GPRESSURE: 44285500 -454.645 127.415 -455.441 130.798 -413.072 129.683 -222.214 -99.7432 -58.0619 PRESSAVG: 44285500 -20.2061 0.463636 39.3354 0.463636 -53.2197 -12.4476 39.3354 -12.4476 -30.9695 GPRESSAVG: 44285500 -18.7917 1.43342 37.276 1.53505 -52.1785 -12.0491 42.0228 -12.0982 -30.0941 TIMING: 44285500 CPU: 28465, 0.00846087/step Wall: 28465, 0.00846087/step, 13.4305 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44285500 1883.8407 10378.8503 6771.3752 71.3849 -67542.5918 -729.6376 0.0000 0.0000 21969.0575 -27197.7208 310.4558 -49166.7783 -27023.7293 310.0325 -344.5847 -308.5928 312615.5595 -34.7984 -33.6881 PRESSURE: 44286000 -74.6633 -130.354 441.105 -130.354 -461.865 314.708 441.105 314.708 -219.655 GPRESSURE: 44286000 -17.9673 -154.71 471.805 91.0708 -323.334 308.401 301.674 549.434 -395.18 PRESSAVG: 44286000 26.5371 8.14698 -29.97 8.14698 -23.7868 27.6314 -29.97 27.6314 -12.8901 GPRESSAVG: 44286000 26.3885 6.93914 -28.7494 7.64969 -22.074 28.1013 -33.0106 27.5811 -13.8705 TIMING: 44286000 CPU: 28469.2, 0.00838296/step Wall: 28469.2, 0.00838296/step, 13.3056 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44286000 1894.4386 10255.5321 6849.8875 82.2017 -67792.0697 -655.8701 0.0000 0.0000 22003.7453 -27362.1345 310.9460 -49365.8798 -27190.2637 310.8734 -252.0612 -245.4938 311815.6957 -3.3799 -3.1853 PRESSURE: 44286500 -378.47 -47.7376 216.615 -47.7376 97.44 278.316 216.615 278.316 198.246 GPRESSURE: 44286500 -447.74 60.3753 294.916 -167.166 190.132 313.181 267.934 155.267 302.612 PRESSAVG: 44286500 -35.0849 8.21488 1.07645 8.21488 5.99922 38.2328 1.07645 38.2328 -3.97979 GPRESSAVG: 44286500 -35.7463 10.1723 1.32579 5.25546 4.05789 37.5231 2.60682 37.9671 -3.439 TIMING: 44286500 CPU: 28473.4, 0.00838276/step Wall: 28473.4, 0.00838276/step, 13.3041 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44286500 1815.7135 10397.1462 6868.4084 80.0570 -67867.7573 -566.8132 0.0000 0.0000 21881.9523 -27391.2930 309.2249 -49273.2453 -27212.9902 310.0395 -27.5946 15.0014 311053.4479 -11.0218 -11.7091 LDB: ============= START OF LOAD BALANCING ============== 28477.3 LDB: ============== END OF LOAD BALANCING =============== 28477.3 LDB: =============== DONE WITH MIGRATION ================ 28477.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28477.7 LDB: Largest compute 952 load 0.042646 is 14.3% of average load 0.298026 LDB: Average compute 0.010259 is 3.4% of average load 0.298026 LDB: TIME 28477.7 LOAD: AVG 0.298026 MAX 0.323108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28477.7 LOAD: AVG 0.298026 MAX 0.323108 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28477.7 LOAD: AVG 0.298026 MAX 0.314102 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28477.7 LDB: =============== DONE WITH MIGRATION ================ 28477.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44287000 420.335 98.5328 -30.8277 98.5328 401.448 -240.104 -30.8277 -240.104 -238.356 GPRESSURE: 44287000 544.818 -64.9473 59.1591 78.2344 297.59 -355.412 -2.75278 -296.956 -161.203 PRESSAVG: 44287000 -55.9013 -27.5196 -64.1978 -27.5196 68.8132 -57.8167 -64.1978 -57.8167 0.171166 GPRESSAVG: 44287000 -56.9796 -27.6608 -63.4033 -28.3973 70.1156 -58.472 -63.7179 -56.5617 -1.48019 TIMING: 44287000 CPU: 28477.6, 0.00845458/step Wall: 28477.6, 0.00845458/step, 13.417 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44287000 1874.4276 10105.3157 6821.3779 79.2182 -68027.5015 -503.4099 0.0000 0.0000 21769.9861 -27880.5858 307.6427 -49650.5719 -27706.0620 308.4414 194.4757 227.0686 310568.7732 4.3610 3.8853 PRESSURE: 44287500 -961.038 -51.3197 443.024 -51.3197 -451.646 193.894 443.024 193.894 302.138 GPRESSURE: 44287500 -775.711 134.923 457.571 -214.602 -437.349 166.518 400.305 106.99 141.491 PRESSAVG: 44287500 36.8062 9.16831 -37.9022 9.16831 -27.6277 -32.0245 -37.9022 -32.0245 16.5178 GPRESSAVG: 44287500 39.1243 11.2077 -36.2172 8.85396 -27.1039 -33.9916 -38.48 -33.7542 16.0899 TIMING: 44287500 CPU: 28481.9, 0.00841986/step Wall: 28481.9, 0.00841986/step, 13.3607 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44287500 1874.9791 10314.0306 6821.9210 84.7475 -67879.0653 -621.3699 0.0000 0.0000 21791.2181 -27613.5390 307.9427 -49404.7572 -27444.7879 308.1425 -370.1821 -357.1897 310260.5849 8.5654 9.3701 PRESSURE: 44288000 -428.727 -313.842 113.339 -313.842 149.452 155.699 113.339 155.699 -146.896 GPRESSURE: 44288000 -460.939 -282.683 125.681 -130.172 228.54 181.431 55.455 38.8463 -85.7525 PRESSAVG: 44288000 -30.2429 -24.1025 51.8612 -24.1025 -2.84039 24.2453 51.8612 24.2453 -17.6472 GPRESSAVG: 44288000 -30.3588 -24.743 51.7328 -24.617 -2.64657 24.539 52.1189 22.4477 -17.4296 TIMING: 44288000 CPU: 28486.1, 0.00846604/step Wall: 28486.1, 0.00846604/step, 13.4328 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44288000 1853.9332 10200.4162 6863.1310 74.9489 -68045.0324 -489.7393 0.0000 0.0000 21725.7320 -27816.6105 307.0173 -49542.3425 -27647.8591 308.1770 -142.0571 -106.0504 311018.3276 -16.9102 -16.8117 LDB: ============= START OF LOAD BALANCING ============== 28490.8 LDB: ============== END OF LOAD BALANCING =============== 28490.8 LDB: =============== DONE WITH MIGRATION ================ 28490.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28491.2 LDB: Largest compute 952 load 0.040793 is 13.7% of average load 0.297722 LDB: Average compute 0.010230 is 3.4% of average load 0.297722 LDB: TIME 28491.2 LOAD: AVG 0.297722 MAX 0.317641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28491.2 LOAD: AVG 0.297722 MAX 0.317641 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28491.2 LOAD: AVG 0.297722 MAX 0.31403 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28491.2 LDB: =============== DONE WITH MIGRATION ================ 28491.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44288500 -452.342 -91.9893 365.762 -91.9893 -189.242 -92.1868 365.762 -92.1868 -60.7692 GPRESSURE: 44288500 -356.611 -147.038 421.262 -52.047 -213.362 -142.613 278.763 192.038 -63.3771 PRESSAVG: 44288500 14.0984 3.29106 -5.59771 3.29106 -14.3239 -8.22794 -5.59771 -8.22794 -21.7458 GPRESSAVG: 44288500 15.0532 4.26352 -5.45406 2.14644 -14.7445 -7.92431 -5.63544 -7.66112 -18.6834 TIMING: 44288500 CPU: 28490.3, 0.00845553/step Wall: 28490.3, 0.00845553/step, 13.4149 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44288500 1855.2773 10415.2562 6875.9959 91.5242 -68002.1332 -608.0981 0.0000 0.0000 21836.9135 -27535.2643 308.5885 -49372.1778 -27376.8774 307.8741 -234.1177 -211.1166 310221.2154 -7.3238 -6.1249 PRESSURE: 44289000 -11.0319 -67.4484 181.337 -67.4484 396.712 -145.872 181.337 -145.872 -36.7839 GPRESSURE: 44289000 12.8743 -223.325 125.039 -12.0408 398.058 -112.721 139.647 -98.9625 44.7038 PRESSAVG: 44289000 -59.1406 -20.8693 -36.5838 -20.8693 43.0892 -44.2524 -36.5838 -44.2524 -28.3588 GPRESSAVG: 44289000 -60.7971 -21.2885 -36.3996 -19.3248 44.1246 -42.7704 -36.3683 -44.7343 -28.5346 TIMING: 44289000 CPU: 28494.5, 0.00840622/step Wall: 28494.5, 0.00840622/step, 13.3355 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44289000 1934.2351 10460.8609 6836.9119 92.3284 -67962.1760 -695.2340 0.0000 0.0000 21791.4844 -27541.5893 307.9465 -49333.0737 -27380.0896 309.6279 116.2986 151.8787 309301.0689 -14.8034 -15.0690 PRESSURE: 44289500 328.696 230.11 182.374 230.11 3.67794 265.175 182.374 265.175 1010.31 GPRESSURE: 44289500 320.032 311.598 94.3983 178.589 80.875 352.08 112.467 198.803 1026.85 PRESSAVG: 44289500 -7.72014 -10.3871 26.9718 -10.3871 -24.9924 -7.48959 26.9718 -7.48959 -6.26639 GPRESSAVG: 44289500 -6.0714 -6.91981 26.4032 -13.845 -25.5696 -7.8651 27.251 -7.01484 -4.67368 TIMING: 44289500 CPU: 28498.7, 0.00845433/step Wall: 28498.7, 0.00845433/step, 13.4107 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44289500 1820.7351 10305.7261 6828.7404 73.5291 -67880.9685 -625.6407 0.0000 0.0000 22030.5274 -27447.3511 311.3245 -49477.8785 -27274.9369 310.3458 447.5627 475.9195 309403.4625 -12.9930 -12.1049 LDB: ============= START OF LOAD BALANCING ============== 28504.3 LDB: ============== END OF LOAD BALANCING =============== 28504.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28504.3 LDB: ============= START OF LOAD BALANCING ============== 28504.7 LDB: Largest compute 952 load 0.038390 is 12.9% of average load 0.297878 LDB: Average compute 0.010244 is 3.4% of average load 0.297878 LDB: TIME 28504.7 LOAD: AVG 0.297878 MAX 0.320228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28504.7 LOAD: AVG 0.297878 MAX 0.320228 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28504.7 LOAD: AVG 0.297878 MAX 0.31404 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28504.7 LDB: =============== DONE WITH MIGRATION ================ 28504.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44290000 WRITING COORDINATES TO RESTART FILE AT STEP 44290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44290000 140.699 -204.748 -387.399 -204.748 126.744 280.622 -387.399 280.622 -2.07839 GPRESSURE: 44290000 167.843 -139.128 -367.757 -230.059 306.751 319.036 -220.467 440.621 -125.467 PRESSAVG: 44290000 -21.6878 19.8931 14.7669 19.8931 6.93787 19.0521 14.7669 19.0521 -7.94363 GPRESSAVG: 44290000 -22.6115 18.7875 16.7029 22.4791 6.87721 19.484 13.7946 18.0191 -7.67473 TIMING: 44290000 CPU: 28503, 0.00846436/step Wall: 28503, 0.00846436/step, 13.4254 hours remaining, 3845.406250 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: 44290000 1850.6210 10352.6004 6855.2310 83.6577 -67909.6036 -468.9867 0.0000 0.0000 21701.2755 -27535.2047 306.6717 -49236.4802 -27363.7715 308.7602 88.4551 116.3760 309835.7948 -7.5645 -7.8030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44290000 PRESSURE: 44290500 186.84 146.785 70.5963 146.785 164.782 277.674 70.5963 277.674 412.913 GPRESSURE: 44290500 313.3 152.14 136.692 55.2308 91.3961 458.463 85.5445 -19.2735 419.546 PRESSAVG: 44290500 9.17709 29.7112 94.3586 29.7112 -1.28517 35.4064 94.3586 35.4064 -10.0935 GPRESSAVG: 44290500 10.297 32.1193 93.9559 29.0524 -1.4639 36.692 94.2152 36.6601 -9.23775 TIMING: 44290500 CPU: 28507.2, 0.0083747/step Wall: 28507.2, 0.0083747/step, 13.282 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44290500 1846.8209 10415.5010 6858.1545 73.9240 -68012.6814 -527.7248 0.0000 0.0000 21820.1117 -27525.8941 308.3510 -49346.0057 -27354.5726 309.0713 254.8449 274.7471 310371.6065 -0.7339 -0.1349 PRESSURE: 44291000 125.216 266.021 269.76 266.021 572.905 379.661 269.76 379.661 325.905 GPRESSURE: 44291000 217.334 223.347 145.277 309.508 473.088 435.898 283.21 388.207 341.242 PRESSAVG: 44291000 -59.2768 -44.7152 -28.5925 -44.7152 79.3225 32.1838 -28.5925 32.1838 14.1955 GPRESSAVG: 44291000 -60.0022 -43.9399 -28.2947 -42.0282 79.9152 31.5617 -29.3178 31.3196 15.0603 TIMING: 44291000 CPU: 28511.3, 0.00836735/step Wall: 28511.3, 0.00836735/step, 13.2692 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44291000 1877.8489 10350.0763 6841.2572 86.7998 -67686.9926 -576.2431 0.0000 0.0000 21966.5375 -27140.7161 310.4202 -49107.2536 -26963.9533 310.4817 341.3421 343.8880 311330.4073 11.4137 11.6578 PRESSURE: 44291500 -241.931 -303.025 19.0255 -303.025 -360.206 -222.495 19.0255 -222.495 -368.878 GPRESSURE: 44291500 -220.347 -93.4571 -88.3835 -306.377 -367.039 -242.282 -56.0226 -109.741 -383.519 PRESSAVG: 44291500 -57.8089 -3.62839 -4.24514 -3.62839 28.7996 5.33395 -4.24514 5.33395 6.34387 GPRESSAVG: 44291500 -56.7974 -1.87045 -3.58712 -2.35245 29.4218 5.95628 -4.45619 4.83431 6.45733 TIMING: 44291500 CPU: 28515.5, 0.00834619/step Wall: 28515.5, 0.00834619/step, 13.2345 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44291500 1910.1601 10361.9542 6754.8423 89.5588 -67608.1390 -704.4469 0.0000 0.0000 21912.2879 -27283.7827 309.6536 -49196.0706 -27118.9308 310.1880 -323.6715 -323.6349 310684.5932 -7.5551 -6.9727 LDB: ============= START OF LOAD BALANCING ============== 28517.8 LDB: ============== END OF LOAD BALANCING =============== 28517.8 LDB: =============== DONE WITH MIGRATION ================ 28517.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28518.1 LDB: Largest compute 952 load 0.038586 is 13.0% of average load 0.297303 LDB: Average compute 0.010217 is 3.4% of average load 0.297303 LDB: TIME 28518.1 LOAD: AVG 0.297303 MAX 0.317404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28518.1 LOAD: AVG 0.297303 MAX 0.317404 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28518.1 LOAD: AVG 0.297303 MAX 0.313402 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28518.1 LDB: =============== DONE WITH MIGRATION ================ 28518.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44292000 -202.43 40.5922 285.109 40.5922 -215.042 -308.325 285.109 -308.325 -143.924 GPRESSURE: 44292000 -367.147 153.88 276.81 -19.9189 85.6631 -332.07 187.773 -199.251 -238.553 PRESSAVG: 44292000 13.9974 -58.3244 -3.04871 -58.3244 34.0172 18.9755 -3.04871 18.9755 -24.946 GPRESSAVG: 44292000 15.8741 -58.2685 -2.69752 -58.5541 34.5583 16.7285 -4.38894 19.7976 -24.8446 TIMING: 44292000 CPU: 28519.7, 0.00841016/step Wall: 28519.7, 0.00841016/step, 13.3348 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44292000 1953.1851 10355.3912 6857.7650 70.3567 -67477.4953 -989.9463 0.0000 0.0000 21953.3961 -27277.3474 310.2345 -49230.7435 -27111.0976 310.0188 -187.1318 -173.3457 309604.2965 7.6895 8.5293 PRESSURE: 44292500 -22.9747 205.606 345.803 205.606 65.2385 -255.329 345.803 -255.329 -76.2776 GPRESSURE: 44292500 167.102 347.863 147.775 85.7094 111.749 -246.669 206.122 -163.329 -228.698 PRESSAVG: 44292500 11.4542 -59.2648 59.5998 -59.2648 -23.7075 14.9869 59.5998 14.9869 -24.8677 GPRESSAVG: 44292500 13.0772 -59.4021 58.0064 -59.1073 -24.553 19.1395 62.1854 15.9842 -25.66 TIMING: 44292500 CPU: 28523.9, 0.00836257/step Wall: 28523.9, 0.00836257/step, 13.2582 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44292500 1873.6112 10255.7028 6838.8104 95.2111 -67659.0576 -668.6264 0.0000 0.0000 22064.7636 -27199.5849 311.8083 -49264.3485 -27025.4501 310.0356 -11.3379 16.7174 310073.7732 -12.3737 -12.3786 PRESSURE: 44293000 92.5331 -219.222 -0.252627 -219.222 -123.339 389.452 -0.252627 389.452 362.822 GPRESSURE: 44293000 158.11 -105.061 123.821 -57.7806 -0.118191 258.385 -50.2834 237.693 294.144 PRESSAVG: 44293000 -23.9622 12.3783 9.60139 12.3783 -2.6168 30.1318 9.60139 30.1318 -13.9613 GPRESSAVG: 44293000 -23.9986 13.4945 9.93089 11.7101 -3.87749 29.9967 7.92578 29.482 -13.4417 TIMING: 44293000 CPU: 28528.1, 0.00839273/step Wall: 28528.1, 0.00839273/step, 13.3048 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44293000 1835.0226 10365.6522 6862.6498 79.4535 -67469.8351 -709.8263 0.0000 0.0000 22124.9457 -26911.9375 312.6588 -49036.8832 -26738.3712 311.7114 110.6723 150.7119 310693.0009 -13.5134 -13.7726 LDB: ============= START OF LOAD BALANCING ============== 28531.2 LDB: ============== END OF LOAD BALANCING =============== 28531.2 LDB: =============== DONE WITH MIGRATION ================ 28531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28531.5 LDB: Largest compute 952 load 0.041368 is 13.9% of average load 0.296970 LDB: Average compute 0.010210 is 3.4% of average load 0.296970 LDB: TIME 28531.5 LOAD: AVG 0.29697 MAX 0.321558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28531.5 LOAD: AVG 0.29697 MAX 0.321558 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28531.5 LOAD: AVG 0.29697 MAX 0.312976 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28531.5 LDB: =============== DONE WITH MIGRATION ================ 28531.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44293500 593.639 142.018 -1.63337 142.018 149.639 -280.698 -1.63337 -280.698 -84.6061 GPRESSURE: 44293500 667.431 144.187 -54.9598 -190.082 227.402 -368.569 33.4179 -22.8255 -210.017 PRESSAVG: 44293500 -12.1467 -40.1305 -16.2779 -40.1305 -49.2118 -9.10945 -16.2779 -9.10945 32.1867 GPRESSAVG: 44293500 -12.9015 -41.0267 -16.9845 -41.1327 -50.2083 -9.5025 -17.7428 -8.60475 31.1485 TIMING: 44293500 CPU: 28532.3, 0.00838381/step Wall: 28532.3, 0.00838381/step, 13.2895 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44293500 1881.5801 10322.8112 6841.3079 73.9373 -67559.9495 -663.1632 0.0000 0.0000 21827.3887 -27276.0874 308.4539 -49103.4761 -27104.9027 311.6306 219.5570 228.2723 311303.6761 -9.7239 -10.6538 PRESSURE: 44294000 492.156 -201.786 -292.256 -201.786 616.661 64.2948 -292.256 64.2948 407.87 GPRESSURE: 44294000 518.122 -97.0348 -44.3087 -138.445 552.544 5.97625 -301.593 256.071 405.494 PRESSAVG: 44294000 -37.7634 0.152807 -29.3633 0.152807 34.1706 65.4728 -29.3633 65.4728 11.7786 GPRESSAVG: 44294000 -38.4027 0.132632 -29.9765 0.034266 33.632 65.2275 -28.7511 63.0288 11.0506 TIMING: 44294000 CPU: 28536.5, 0.00841212/step Wall: 28536.5, 0.00841212/step, 13.3332 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44294000 1888.6174 10368.0842 6811.4962 94.6511 -67866.9446 -507.3864 0.0000 0.0000 22043.8987 -27167.5834 311.5135 -49211.4822 -26996.8034 310.5610 505.5621 492.0530 310993.6771 2.7286 2.0933 PRESSURE: 44294500 277.482 202.384 -338.054 202.384 270.377 -125.694 -338.054 -125.694 -320.077 GPRESSURE: 44294500 181.141 339.458 -308.97 39.6728 239.288 -56.7084 -258.195 8.7698 -191.854 PRESSAVG: 44294500 -11.0019 8.74404 -4.68577 8.74404 25.0331 24.6917 -4.68577 24.6917 -28.3908 GPRESSAVG: 44294500 -12.8165 10.8615 -4.46286 5.96317 23.0963 25.3231 -4.58268 27.3548 -28.216 TIMING: 44294500 CPU: 28540.7, 0.00842512/step Wall: 28540.7, 0.00842512/step, 13.3526 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44294500 1853.3816 10363.8790 6820.7940 86.6099 -67843.7978 -473.4091 0.0000 0.0000 21959.1929 -27233.3497 310.3164 -49192.5425 -27050.6337 311.1391 75.9273 76.1918 310435.2138 -4.7865 -5.9787 LDB: ============= START OF LOAD BALANCING ============== 28544.6 LDB: ============== END OF LOAD BALANCING =============== 28544.6 LDB: =============== DONE WITH MIGRATION ================ 28544.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28545 LDB: Largest compute 143 load 0.039329 is 13.2% of average load 0.297171 LDB: Average compute 0.010234 is 3.4% of average load 0.297171 LDB: TIME 28545 LOAD: AVG 0.297171 MAX 0.31705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28545 LOAD: AVG 0.297171 MAX 0.31705 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28545 LOAD: AVG 0.297171 MAX 0.313381 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28545 LDB: =============== DONE WITH MIGRATION ================ 28545 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44295000 WRITING COORDINATES TO RESTART FILE AT STEP 44295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44295000 -428.099 64.0065 -252.607 64.0065 -680.424 137.648 -252.607 137.648 -403.955 GPRESSURE: 44295000 -587.149 -22.6268 -84.5607 100.45 -474.491 115.274 -36.7089 112.209 -431.363 PRESSAVG: 44295000 -6.47159 -13.5239 -4.46991 -13.5239 5.17721 49.8518 -4.46991 49.8518 12.6535 GPRESSAVG: 44295000 -7.58854 -14.9106 -4.09138 -11.9827 5.4065 50.3872 -4.58242 48.3172 11.929 TIMING: 44295000 CPU: 28544.9, 0.00846475/step Wall: 28544.9, 0.00846475/step, 13.4143 hours remaining, 3845.406250 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: 44295000 1907.2251 10312.8445 6796.7143 91.1236 -67736.9629 -621.8324 0.0000 0.0000 21788.7592 -27462.1286 307.9080 -49250.8878 -27296.1008 310.4085 -504.1595 -497.6677 311389.9130 3.7864 3.2490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44295000 PRESSURE: 44295500 93.2648 -107.308 -62.328 -107.308 615.652 304.289 -62.328 304.289 512.585 GPRESSURE: 44295500 155.849 -174.526 107.924 -21.8854 597.161 412.632 -148.614 277.303 461.272 PRESSAVG: 44295500 -63.153 -64.4132 -74.5247 -64.4132 36.011 51.5946 -74.5247 51.5946 11.5681 GPRESSAVG: 44295500 -62.6162 -63.5953 -72.8194 -62.8241 34.8114 50.4118 -74.2785 51.7525 14.0235 TIMING: 44295500 CPU: 28549.2, 0.00842968/step Wall: 28549.2, 0.00842968/step, 13.3575 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44295500 1878.9465 10329.7571 6850.0146 92.4170 -67883.9092 -559.5647 0.0000 0.0000 22028.3988 -27263.9398 311.2944 -49292.3386 -27097.0964 310.4001 407.1670 404.7608 310172.8839 -5.1913 -4.5938 PRESSURE: 44296000 -61.7177 130.997 294.367 130.997 -413.227 -288.617 294.367 -288.617 -16.1433 GPRESSURE: 44296000 -52.9041 227.203 246.218 322.935 -291.232 -319.436 273.704 -140.223 -49.288 PRESSAVG: 44296000 2.03527 -66.5038 -37.6373 -66.5038 21.6529 15.0416 -37.6373 15.0416 -8.19194 GPRESSAVG: 44296000 2.71733 -67.432 -35.5725 -66.8445 22.3981 15.0886 -36.1389 17.0497 -7.21728 TIMING: 44296000 CPU: 28553.3, 0.00834684/step Wall: 28553.3, 0.00834684/step, 13.2251 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44296000 1862.4744 10408.7045 6843.5797 85.3047 -67896.7007 -519.7069 0.0000 0.0000 21900.4286 -27315.9156 309.4860 -49216.3442 -27148.2792 309.5748 -163.6961 -131.1413 311676.5781 5.1654 5.9660 LDB: ============= START OF LOAD BALANCING ============== 28558.1 LDB: ============== END OF LOAD BALANCING =============== 28558.1 LDB: =============== DONE WITH MIGRATION ================ 28558.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28558.4 LDB: Largest compute 952 load 0.038463 is 13.0% of average load 0.296676 LDB: Average compute 0.010233 is 3.4% of average load 0.296676 LDB: TIME 28558.4 LOAD: AVG 0.296676 MAX 0.319314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28558.4 LOAD: AVG 0.296676 MAX 0.319314 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28558.4 LOAD: AVG 0.296676 MAX 0.312401 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28558.4 LDB: =============== DONE WITH MIGRATION ================ 28558.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44296500 -96.0122 331.627 152.695 331.627 -308.3 -117.618 152.695 -117.618 331.43 GPRESSURE: 44296500 -121.528 138.334 29.6124 440.193 -150.545 -160.238 223.141 93.3542 225.471 PRESSAVG: 44296500 37.7891 14.8346 -30.2305 14.8346 -12.891 -1.87834 -30.2305 -1.87834 -6.10752 GPRESSAVG: 44296500 37.0366 15.4817 -31.923 15.2885 -14.11 -1.75772 -27.9677 -3.10824 -6.96787 TIMING: 44296500 CPU: 28557.5, 0.00842166/step Wall: 28557.5, 0.00842166/step, 13.3425 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44296500 1858.8960 10393.5508 6822.4210 78.4354 -67690.2193 -783.2727 0.0000 0.0000 21929.2830 -27390.9057 309.8938 -49320.1887 -27217.9846 309.5278 -24.2942 -15.5339 310878.4755 6.2635 5.3196 PRESSURE: 44297000 8.27879 279.941 -199.08 279.941 -271.872 9.33334 -199.08 9.33334 -455.46 GPRESSURE: 44297000 -65.4725 28.0904 -19.4389 146.627 -266.965 180.984 -209.272 66.6561 -407.122 PRESSAVG: 44297000 11.9752 -3.60689 -5.76775 -3.60689 -4.05634 -13.1664 -5.76775 -13.1664 0.647676 GPRESSAVG: 44297000 12.4798 -5.45938 -4.26016 -0.406185 -4.76353 -10.5897 -6.44666 -13.0613 2.54131 TIMING: 44297000 CPU: 28561.7, 0.00838389/step Wall: 28561.7, 0.00838389/step, 13.2815 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44297000 1887.3983 10368.2473 6849.9554 81.0057 -67927.0463 -573.4685 0.0000 0.0000 21915.9331 -27397.9750 309.7051 -49313.9081 -27226.2402 309.4693 -239.6842 -246.5196 311276.6579 2.8555 3.4192 PRESSURE: 44297500 282.013 -97.0296 -162.502 -97.0296 -234.484 -26.3587 -162.502 -26.3587 -610.304 GPRESSURE: 44297500 339.048 -108.895 -78.2062 -133.997 -195.239 -32.9624 -146.382 34.9183 -635.115 PRESSAVG: 44297500 27.3756 -50.1312 26.1002 -50.1312 -8.37869 -2.24687 26.1002 -2.24687 -10.5036 GPRESSAVG: 44297500 26.5825 -47.6329 25.2723 -52.1383 -8.67068 -0.312846 26.4051 -1.04053 -13.5929 TIMING: 44297500 CPU: 28565.9, 0.00837497/step Wall: 28565.9, 0.00837497/step, 13.2662 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44297500 1809.9651 10313.0453 6886.2887 89.2013 -67725.0266 -625.1909 0.0000 0.0000 21851.2506 -27400.4664 308.7911 -49251.7170 -27227.2660 309.9420 -187.5917 -163.7685 312188.7144 2.8311 1.4397 LDB: ============= START OF LOAD BALANCING ============== 28571.5 LDB: ============== END OF LOAD BALANCING =============== 28571.5 LDB: =============== DONE WITH MIGRATION ================ 28571.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28571.9 LDB: Largest compute 952 load 0.038491 is 12.9% of average load 0.297334 LDB: Average compute 0.010205 is 3.4% of average load 0.297334 LDB: TIME 28571.9 LOAD: AVG 0.297334 MAX 0.322191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28571.9 LOAD: AVG 0.297334 MAX 0.322191 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28571.9 LOAD: AVG 0.297334 MAX 0.313574 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28571.9 LDB: =============== DONE WITH MIGRATION ================ 28571.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44298000 -462.562 69.6362 -498.018 69.6362 -547.178 6.27518 -498.018 6.27518 626.063 GPRESSURE: 44298000 -387.931 207.922 -560.981 48.4729 -493.985 148.488 -453.273 -3.8478 496.233 PRESSAVG: 44298000 -20.1399 -25.6447 -4.6789 -25.6447 42.7347 11.3588 -4.6789 11.3588 4.87974 GPRESSAVG: 44298000 -21.791 -24.0365 -6.71177 -26.7232 43.3704 11.6883 -6.14139 9.88171 5.86236 TIMING: 44298000 CPU: 28570.2, 0.0084644/step Wall: 28570.2, 0.0084644/step, 13.4067 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44298000 1880.6057 10322.6079 6835.3521 73.6611 -67800.3585 -691.5408 0.0000 0.0000 21828.2890 -27551.3833 308.4666 -49379.6724 -27382.5073 309.0845 -127.8922 -128.5609 310396.1145 9.1582 9.1472 PRESSURE: 44298500 149.833 22.5171 -162.406 22.5171 -203.603 204.333 -162.406 204.333 -19.541 GPRESSURE: 44298500 167.87 15.343 -201.934 -145.753 -126.072 141.997 -209.7 75.4168 -43.2241 PRESSAVG: 44298500 6.70532 -41.9975 6.2345 -41.9975 -42.9237 39.6812 6.2345 39.6812 8.31016 GPRESSAVG: 44298500 4.76236 -41.6638 4.54383 -43.0146 -42.3349 37.3358 7.85988 41.5891 7.33046 TIMING: 44298500 CPU: 28574.3, 0.00837505/step Wall: 28574.3, 0.00837505/step, 13.264 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44298500 1787.3208 10340.5837 6836.7451 94.7350 -67525.9702 -743.8097 0.0000 0.0000 21983.2408 -27227.1545 310.6563 -49210.3952 -27052.3848 309.1975 -24.4371 -0.4753 312214.5202 -9.3027 -10.0807 PRESSURE: 44299000 -80.8597 105.542 63.0057 105.542 497.883 99.8619 63.0057 99.8619 403.984 GPRESSURE: 44299000 -47.866 161.832 -66.9261 -172.169 631.337 173.241 -17.6666 123.108 341.262 PRESSAVG: 44299000 24.0159 5.1736 13.7551 5.1736 -83.9687 -51.8259 13.7551 -51.8259 -15.3685 GPRESSAVG: 44299000 24.5382 4.10218 13.9776 7.29193 -86.3587 -51.1244 11.6789 -49.2692 -15.2416 TIMING: 44299000 CPU: 28578.5, 0.00836884/step Wall: 28578.5, 0.00836884/step, 13.253 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44299000 1873.5065 10315.0358 6823.3867 84.8404 -67526.5565 -645.0001 0.0000 0.0000 21918.1946 -27156.5924 309.7371 -49074.7871 -26987.6761 309.6927 273.6692 308.2445 311557.3264 -25.1071 -25.6874 PRESSURE: 44299500 -188.334 -75.3251 143.368 -75.3251 298.95 -140.438 143.368 -140.438 -229.353 GPRESSURE: 44299500 -222.647 -140.722 -46.8762 -15.32 184.612 31.0141 204.705 -148.554 -29.4621 PRESSAVG: 44299500 -1.92287 -64.0995 -3.88597 -64.0995 -4.22867 -53.7533 -3.88597 -53.7533 -7.16669 GPRESSAVG: 44299500 -0.72168 -62.336 -4.27506 -65.1037 -4.72523 -54.572 -3.69795 -56.4905 -8.02029 TIMING: 44299500 CPU: 28582.7, 0.00835681/step Wall: 28582.7, 0.00835681/step, 13.2328 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44299500 1932.6154 10439.4215 6844.2649 84.7471 -67703.1434 -613.8987 0.0000 0.0000 21982.5490 -27033.4441 310.6465 -49015.9931 -26865.1967 310.4930 -39.5791 -22.4991 310730.6157 -4.4394 -4.4891 LDB: ============= START OF LOAD BALANCING ============== 28584.9 LDB: ============== END OF LOAD BALANCING =============== 28584.9 LDB: =============== DONE WITH MIGRATION ================ 28584.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28585.3 LDB: Largest compute 134 load 0.039454 is 13.3% of average load 0.296547 LDB: Average compute 0.010200 is 3.4% of average load 0.296547 LDB: TIME 28585.3 LOAD: AVG 0.296547 MAX 0.320199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28585.3 LOAD: AVG 0.296547 MAX 0.320199 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28585.3 LOAD: AVG 0.296547 MAX 0.312658 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28585.3 LDB: =============== DONE WITH MIGRATION ================ 28585.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44300000 WRITING COORDINATES TO RESTART FILE AT STEP 44300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44300000 -171.017 -28.3571 -207.684 -28.3571 170.48 51.8681 -207.684 51.8681 -263.82 GPRESSURE: 44300000 -76.6479 81.3595 -113.511 -24.6928 118.215 174.982 -147.362 29.5626 -286.182 PRESSAVG: 44300000 20.5465 -13.2951 -18.4382 -13.2951 -10.1993 6.75345 -18.4382 6.75345 -2.81926 GPRESSAVG: 44300000 21.9024 -11.5555 -19.1641 -12.9401 -8.39925 6.09856 -18.4119 3.88335 -2.59506 TIMING: 44300000 CPU: 28586.9, 0.00841227/step Wall: 28586.9, 0.00841227/step, 13.3194 hours remaining, 3845.406250 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: 44300000 1879.4315 10295.9993 6829.4062 75.3467 -67810.4608 -466.1507 0.0000 0.0000 21984.9038 -27211.5240 310.6798 -49196.4278 -27042.8766 311.6593 -88.1188 -81.5382 312421.6568 2.5093 3.6360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44300000 PRESSURE: 44300500 246.811 32.5892 -314.516 32.5892 -306.331 -127.011 -314.516 -127.011 -572.104 GPRESSURE: 44300500 249.057 -76.5331 -282.126 -20.5877 -408.877 -24.0955 -226.487 -234.209 -466.752 PRESSAVG: 44300500 22.0898 5.35916 12.858 5.35916 -71.7268 -53.6476 12.858 -53.6476 4.46173 GPRESSAVG: 44300500 21.8869 8.06757 10.1379 6.86233 -72.1991 -54.0037 11.8618 -55.9943 4.38749 TIMING: 44300500 CPU: 28591.1, 0.00838955/step Wall: 28591.1, 0.00838955/step, 13.2823 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44300500 1841.4975 10360.5996 6852.6405 84.1898 -67552.6225 -713.9856 0.0000 0.0000 21972.5712 -27155.1094 310.5055 -49127.6806 -26972.9909 310.0783 -210.5413 -208.8573 312497.3609 -15.0584 -15.3083 PRESSURE: 44301000 236.496 -236.592 -46.4958 -236.592 -452.801 170.235 -46.4958 170.235 -8.39293 GPRESSURE: 44301000 165.69 -354.554 -84.5184 -149.612 -405.379 227.173 -29.9249 419.717 7.41497 PRESSAVG: 44301000 30.9118 9.64627 1.02825 9.64627 -36.0322 40.8466 1.02825 40.8466 -14.4134 GPRESSAVG: 44301000 30.1525 10.2677 1.59562 7.65186 -36.8796 41.8843 -0.0890827 42.1938 -14.7924 TIMING: 44301000 CPU: 28595.3, 0.00832253/step Wall: 28595.3, 0.00832253/step, 13.175 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44301000 1884.4349 10364.8625 6884.1725 87.6164 -67641.7277 -804.4876 0.0000 0.0000 21827.4653 -27397.6636 308.4549 -49225.1289 -27232.0498 310.3403 -74.8991 -77.4245 310125.7140 -6.5113 -7.1732 LDB: ============= START OF LOAD BALANCING ============== 28598.3 LDB: ============== END OF LOAD BALANCING =============== 28598.3 LDB: =============== DONE WITH MIGRATION ================ 28598.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28598.7 LDB: Largest compute 952 load 0.043552 is 14.6% of average load 0.297287 LDB: Average compute 0.010214 is 3.4% of average load 0.297287 LDB: TIME 28598.7 LOAD: AVG 0.297287 MAX 0.320894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28598.7 LOAD: AVG 0.297287 MAX 0.320894 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28598.7 LOAD: AVG 0.297287 MAX 0.313277 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28598.7 LDB: =============== DONE WITH MIGRATION ================ 28598.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44301500 -620.657 351.88 -152.408 351.88 85.5572 370.444 -152.408 370.444 -775.913 GPRESSURE: 44301500 -419.049 192.703 -166.21 297.824 -56.5708 412.788 -30.3654 323.873 -737.882 PRESSAVG: 44301500 14.1119 8.75168 -12.952 8.75168 -38.3278 -18.7429 -12.952 -18.7429 37.6268 GPRESSAVG: 44301500 14.2372 9.62913 -13.0605 9.04542 -37.0112 -17.8024 -14.034 -17.1019 36.4673 TIMING: 44301500 CPU: 28599.4, 0.00835764/step Wall: 28599.4, 0.00835764/step, 13.2294 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44301500 1867.9905 10247.1919 6845.8168 80.1246 -67518.1262 -821.3906 0.0000 0.0000 21753.0680 -27545.3250 307.4036 -49298.3930 -27371.2026 310.0024 -437.0043 -404.5008 311763.8199 4.4703 4.5644 PRESSURE: 44302000 -333.192 87.5875 199.815 87.5875 231.246 295.087 199.815 295.087 132.986 GPRESSURE: 44302000 -203.042 132.306 242.75 41.5445 168.483 437.307 18.9708 360.726 95.4748 PRESSAVG: 44302000 -16.5919 -12.6996 -26.0123 -12.6996 -60.6522 -9.26475 -26.0123 -9.26475 -10.247 GPRESSAVG: 44302000 -16.5644 -12.1679 -23.867 -12.5965 -61.9358 -9.71863 -24.2308 -10.6155 -9.95154 TIMING: 44302000 CPU: 28603.6, 0.00836151/step Wall: 28603.6, 0.00836151/step, 13.2344 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44302000 1915.4522 10319.2160 6817.1448 83.0009 -67996.9952 -409.9810 0.0000 0.0000 21770.4983 -27501.6641 307.6499 -49272.1624 -27333.5522 309.0914 10.3463 20.3052 311487.5987 -29.1637 -29.4839 PRESSURE: 44302500 -411.774 -126.778 -25.4214 -126.778 -35.748 84.8897 -25.4214 84.8897 89.7527 GPRESSURE: 44302500 -256.943 -48.7214 -89.7967 30.65 -157.14 31.9464 251.129 147.601 108.133 PRESSAVG: 44302500 83.2176 -33.857 11.4056 -33.857 -78.2186 16.2549 11.4056 16.2549 -3.41422 GPRESSAVG: 44302500 84.2222 -33.3839 10.6269 -32.4093 -78.7261 15.8267 13.8966 18.1858 -2.74828 TIMING: 44302500 CPU: 28607.8, 0.00840207/step Wall: 28607.8, 0.00840207/step, 13.2974 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44302500 1873.5709 10352.3417 6853.1870 84.9624 -67756.2300 -615.5149 0.0000 0.0000 21937.1461 -27270.5368 310.0049 -49207.6829 -27103.7612 310.0540 -119.2564 -101.9834 312188.7660 0.5283 0.9159 LDB: ============= START OF LOAD BALANCING ============== 28611.7 LDB: ============== END OF LOAD BALANCING =============== 28611.7 LDB: =============== DONE WITH MIGRATION ================ 28611.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28612.1 LDB: Largest compute 952 load 0.040710 is 13.8% of average load 0.295546 LDB: Average compute 0.010171 is 3.4% of average load 0.295546 LDB: TIME 28612.1 LOAD: AVG 0.295546 MAX 0.31587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28612.1 LOAD: AVG 0.295546 MAX 0.31587 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28612.1 LOAD: AVG 0.295546 MAX 0.311744 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28612.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28612.1 PRESSURE: 44303000 142.187 10.01 390.987 10.01 70.5432 -324.936 390.987 -324.936 -576.956 GPRESSURE: 44303000 62.074 141.013 472.979 -9.78288 152.631 -233.927 174.444 -377.087 -558.653 PRESSAVG: 44303000 6.04204 8.29624 -12.6821 8.29624 -26.2892 -51.8991 -12.6821 -51.8991 -3.61444 GPRESSAVG: 44303000 5.64491 6.41103 -12.8935 6.71418 -26.3815 -51.2356 -15.2813 -51.9492 -4.54145 TIMING: 44303000 CPU: 28612, 0.00837862/step Wall: 28612, 0.00837862/step, 13.2592 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44303000 1895.3950 10257.4725 6890.9347 90.2256 -67781.8931 -469.0271 0.0000 0.0000 21844.9686 -27271.9239 308.7023 -49116.8925 -27099.3909 309.6985 -121.4088 -114.6492 311421.1978 -7.9539 -8.4260 PRESSURE: 44303500 -175.205 242.745 209.094 242.745 689.657 -157.21 209.094 -157.21 316.088 GPRESSURE: 44303500 -101.692 93.383 376.241 300.307 650.599 -101.047 89.421 -153.537 344.95 PRESSAVG: 44303500 -16.603 -58.3318 23.7643 -58.3318 -31.7321 37.8388 23.7643 37.8388 -13.7494 GPRESSAVG: 44303500 -16.675 -57.7798 23.7469 -57.8409 -32.1923 35.3915 22.2014 36.6635 -13.3965 TIMING: 44303500 CPU: 28616.2, 0.00838584/step Wall: 28616.2, 0.00838584/step, 13.2694 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44303500 1840.0667 10236.4223 6863.8130 71.9983 -67873.9582 -499.2966 0.0000 0.0000 21914.7625 -27446.1919 309.6886 -49360.9544 -27278.2670 309.4484 276.8465 297.9524 311128.7771 -20.6948 -20.7546 PRESSURE: 44304000 183.533 75.8594 43.8508 75.8594 71.1067 25.283 43.8508 25.283 221.8 GPRESSURE: 44304000 144.864 -31.0013 -1.05176 287.063 106.168 112.69 -57.066 -374.364 249.461 PRESSAVG: 44304000 43.225 -22.8764 -67.3517 -22.8764 -35.9012 28.1062 -67.3517 28.1062 -9.04797 GPRESSAVG: 44304000 43.5306 -22.9952 -69.5713 -22.0195 -35.7182 27.9063 -68.6391 29.4976 -9.39475 TIMING: 44304000 CPU: 28620.4, 0.0083868/step Wall: 28620.4, 0.0083868/step, 13.2698 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44304000 1838.5650 10411.7421 6850.3891 83.7107 -67887.3251 -308.2289 0.0000 0.0000 21674.0052 -27337.1419 306.2863 -49011.1471 -27168.2205 308.7491 158.8135 166.8311 312543.7912 -0.5747 -0.5275 LDB: ============= START OF LOAD BALANCING ============== 28625.1 LDB: ============== END OF LOAD BALANCING =============== 28625.1 LDB: =============== DONE WITH MIGRATION ================ 28625.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28625.5 LDB: Largest compute 134 load 0.041714 is 14.1% of average load 0.295052 LDB: Average compute 0.010148 is 3.4% of average load 0.295052 LDB: TIME 28625.5 LOAD: AVG 0.295052 MAX 0.320208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28625.5 LOAD: AVG 0.295052 MAX 0.320208 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28625.5 LOAD: AVG 0.295052 MAX 0.311145 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28625.5 LDB: =============== DONE WITH MIGRATION ================ 28625.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44304500 136.767 150.414 -321.497 150.414 -227.065 137.531 -321.497 137.531 -10.5221 GPRESSURE: 44304500 323.038 122.891 -102.674 51.8496 -326.836 118.213 -340.596 -55.4154 13.7076 PRESSAVG: 44304500 34.6212 -47.3871 0.742399 -47.3871 21.025 53.3571 0.742399 53.3571 2.57782 GPRESSAVG: 44304500 34.3146 -47.8698 -0.431579 -47.1233 19.9131 53.9456 -0.11395 50.6339 1.90513 TIMING: 44304500 CPU: 28624.6, 0.00839488/step Wall: 28624.6, 0.00839488/step, 13.2814 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44304500 1862.3706 10230.5519 6806.4476 85.5892 -67703.3002 -518.3805 0.0000 0.0000 21910.0329 -27326.6885 309.6217 -49236.7214 -27149.6304 310.3059 -33.6067 3.3035 312481.8353 19.4080 18.7109 WRITING COORDINATES TO DCD FILE AT STEP 44305000 WRITING COORDINATES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44305000 -211.465 -151.643 -230.034 -151.643 394.255 184.705 -230.034 184.705 329.776 GPRESSURE: 44305000 -131.148 10.9866 -329.558 243.28 400.358 197.691 -273.438 139.846 362.294 PRESSAVG: 44305000 14.9089 21.8331 -53.2572 21.8331 -8.58198 -30.9366 -53.2572 -30.9366 15.0892 GPRESSAVG: 44305000 16.3669 22.046 -53.1097 22.1277 -7.25563 -31.1938 -52.8012 -29.6859 16.423 TIMING: 44305000 CPU: 28628.8, 0.00844231/step Wall: 28628.8, 0.00844231/step, 13.3553 hours remaining, 3845.406250 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: 44305000 1886.8354 10334.6163 6835.7469 91.9844 -67932.6302 -573.3462 0.0000 0.0000 21918.5617 -27438.2317 309.7423 -49356.7935 -27265.9591 309.2858 170.8551 210.5015 311281.5268 7.1387 8.5114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44305000 PRESSURE: 44305500 138.438 85.1986 166.389 85.1986 -282.812 175.488 166.389 175.488 177.728 GPRESSURE: 44305500 59.856 62.0456 156.367 160.434 -202.397 155.68 -17.0429 191.039 282.045 PRESSAVG: 44305500 16.9197 -1.70511 -65.3796 -1.70511 -6.47631 3.81617 -65.3796 3.81617 9.18542 GPRESSAVG: 44305500 17.6884 -2.88063 -64.5372 -0.131495 -6.1574 4.81931 -66.4616 2.67981 9.33877 TIMING: 44305500 CPU: 28633, 0.00837816/step Wall: 28633, 0.00837816/step, 13.2526 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44305500 1834.1250 10451.5605 6822.6043 78.1484 -68016.3271 -644.0128 0.0000 0.0000 22041.9047 -27431.9970 311.4853 -49473.9017 -27255.4028 310.1564 11.1180 46.5015 311214.7065 6.5430 6.9566 LDB: ============= START OF LOAD BALANCING ============== 28638.6 LDB: ============== END OF LOAD BALANCING =============== 28638.6 LDB: =============== DONE WITH MIGRATION ================ 28638.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28638.9 LDB: Largest compute 952 load 0.041664 is 14.1% of average load 0.296018 LDB: Average compute 0.010194 is 3.4% of average load 0.296018 LDB: TIME 28638.9 LOAD: AVG 0.296018 MAX 0.31639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28638.9 LOAD: AVG 0.296018 MAX 0.31639 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28638.9 LOAD: AVG 0.296018 MAX 0.312038 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28638.9 LDB: =============== DONE WITH MIGRATION ================ 28638.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44306000 290.685 -522.832 -7.5678 -522.832 -61.1086 -111.82 -7.5678 -111.82 164.718 GPRESSURE: 44306000 365.72 -455.612 59.8909 -471.994 -79.5923 -44.6998 173.997 -166.293 169.084 PRESSAVG: 44306000 40.5625 -51.656 -24.6193 -51.656 22.0455 22.3766 -24.6193 22.3766 6.2756 GPRESSAVG: 44306000 38.4271 -51.563 -25.0194 -52.1159 20.4717 21.5218 -24.8071 23.0507 6.77066 TIMING: 44306000 CPU: 28637.2, 0.0084066/step Wall: 28637.2, 0.0084066/step, 13.2964 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44306000 1876.0157 10304.7476 6896.0932 82.7030 -67936.3714 -498.2552 0.0000 0.0000 21870.8757 -27404.1914 309.0684 -49275.0671 -27240.3638 308.7791 131.4313 151.7372 310862.7815 22.9612 21.8898 PRESSURE: 44306500 22.6739 -172.183 262.808 -172.183 -56.3264 -299.984 262.808 -299.984 812.583 GPRESSURE: 44306500 46.9607 -103.361 328.07 -85.7421 35.519 -241.052 126.075 -296.935 787.054 PRESSAVG: 44306500 40.4443 32.9719 -32.3631 32.9719 -24.6438 -10.3926 -32.3631 -10.3926 12.5435 GPRESSAVG: 44306500 39.5008 34.9495 -29.3211 33.4772 -24.5206 -10.1622 -33.8589 -10.4358 11.3831 TIMING: 44306500 CPU: 28641.4, 0.00837929/step Wall: 28641.4, 0.00837929/step, 13.2521 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44306500 1838.0879 10238.2319 6839.9549 93.9790 -68098.0507 -534.1357 0.0000 0.0000 21943.8711 -27678.0616 310.0999 -49621.9328 -27504.8634 308.9279 259.6436 289.8444 310089.2347 9.4480 8.7878 PRESSURE: 44307000 -508.788 77.6822 207.378 77.6822 -306.071 -265.159 207.378 -265.159 -304.483 GPRESSURE: 44307000 -399.466 12.8872 281.788 -22.3941 -372.69 -290.217 97.9652 -318.449 -317.505 PRESSAVG: 44307000 -16.2161 16.0152 -16.6223 16.0152 -36.0937 16.3381 -16.6223 16.3381 5.51474 GPRESSAVG: 44307000 -16.2128 15.992 -19.0325 16.8406 -35.5945 14.8767 -15.1689 18.6404 5.24588 TIMING: 44307000 CPU: 28645.6, 0.00836421/step Wall: 28645.6, 0.00836421/step, 13.2271 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44307000 1859.8161 10182.2228 6818.4883 73.1301 -68035.9806 -675.2785 0.0000 0.0000 21908.8942 -27868.7075 309.6056 -49777.6017 -27694.6788 307.6783 -373.1141 -363.2205 311549.3526 -15.5984 -15.5205 PRESSURE: 44307500 302.596 -422.341 299.228 -422.341 737.602 -264.045 299.228 -264.045 580.623 GPRESSURE: 44307500 426.05 -394.074 280.838 -405.179 711.778 -348.717 61.8936 -169.604 575.257 PRESSAVG: 44307500 -19.1618 25.5218 42.6494 25.5218 0.933879 -55.096 42.6494 -55.096 9.61162 GPRESSAVG: 44307500 -17.4914 27.7746 45.1477 25.1893 1.28171 -53.1484 43.9451 -57.0302 8.10757 TIMING: 44307500 CPU: 28649.8, 0.00836832/step Wall: 28649.8, 0.00836832/step, 13.2324 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44307500 1808.5554 10331.8601 6834.8675 77.0720 -67766.9527 -461.8084 0.0000 0.0000 21961.7971 -27214.6091 310.3532 -49176.4062 -27042.2619 308.7308 540.2739 571.0283 311278.2877 -2.8721 -2.7007 LDB: ============= START OF LOAD BALANCING ============== 28652 LDB: ============== END OF LOAD BALANCING =============== 28652 LDB: =============== DONE WITH MIGRATION ================ 28652 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28652.3 LDB: Largest compute 134 load 0.038857 is 13.1% of average load 0.296977 LDB: Average compute 0.010203 is 3.4% of average load 0.296977 LDB: TIME 28652.3 LOAD: AVG 0.296977 MAX 0.321139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28652.3 LOAD: AVG 0.296977 MAX 0.321139 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28652.4 LOAD: AVG 0.296977 MAX 0.313054 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28652.4 LDB: =============== DONE WITH MIGRATION ================ 28652.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44308000 -448.905 79.2338 -219.274 79.2338 123.355 -163.992 -219.274 -163.992 -158.014 GPRESSURE: 44308000 -282.432 -104.17 -97.4937 119.577 -97.0498 -240.384 -157.536 -230.508 -60.2489 PRESSAVG: 44308000 -23.7436 -105.298 28.8251 -105.298 -38.4717 -8.93045 28.8251 -8.93045 -17.3403 GPRESSAVG: 44308000 -22.0069 -106.642 27.6194 -106.169 -36.7894 -10.5819 31.0955 -10.5221 -18.59 TIMING: 44308000 CPU: 28654, 0.00839265/step Wall: 28654, 0.00839265/step, 13.2697 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44308000 1848.5289 10479.9200 6851.2367 86.4701 -67923.0289 -486.1288 0.0000 0.0000 21970.7145 -27172.2876 310.4793 -49143.0020 -27010.3148 310.7683 -161.1880 -146.5770 312908.5687 -26.5185 -25.7954 PRESSURE: 44308500 -328.327 22.9898 -136.428 22.9898 -581.597 -205.701 -136.428 -205.701 -1222.7 GPRESSURE: 44308500 -455.961 -42.8516 -16.8772 201.088 -500.636 -286.563 -215.652 -355.559 -1076.63 PRESSAVG: 44308500 -74.4829 -37.4414 37.5288 -37.4414 22.7349 -32.5011 37.5288 -32.5011 -8.50952 GPRESSAVG: 44308500 -73.8733 -35.8035 38.3292 -35.9634 23.2334 -33.1705 36.3615 -32.4227 -7.59626 TIMING: 44308500 CPU: 28658.2, 0.00837045/step Wall: 28658.2, 0.00837045/step, 13.2335 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44308500 1886.0756 10356.6559 6839.3273 83.4707 -67766.6623 -649.3641 0.0000 0.0000 22116.8917 -27133.6053 312.5450 -49250.4970 -26966.7012 310.0915 -710.8752 -677.7411 312134.1978 -20.0858 -19.4120 PRESSURE: 44309000 341.657 532.154 -335.042 532.154 249.321 217.81 -335.042 217.81 306.961 GPRESSURE: 44309000 323.658 586.873 -371.179 302.777 248.756 171.652 -303.703 198.07 326.511 PRESSAVG: 44309000 12.2502 -33.2974 -30.0648 -33.2974 2.99434 -39.3421 -30.0648 -39.3421 -22.0564 GPRESSAVG: 44309000 13.0053 -32.9907 -30.2764 -34.8978 3.75667 -39.9356 -32.6553 -38.202 -21.9351 TIMING: 44309000 CPU: 28662.4, 0.0084182/step Wall: 28662.4, 0.0084182/step, 13.3078 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44309000 1877.9432 10394.0574 6820.6512 85.3894 -67859.4912 -578.9421 0.0000 0.0000 21990.2614 -27270.1306 310.7555 -49260.3920 -27094.4460 311.1675 299.3129 299.6418 311738.9265 -2.2706 -1.7244 LDB: ============= START OF LOAD BALANCING ============== 28665.4 LDB: ============== END OF LOAD BALANCING =============== 28665.4 LDB: =============== DONE WITH MIGRATION ================ 28665.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28665.8 LDB: Largest compute 952 load 0.038000 is 12.8% of average load 0.298014 LDB: Average compute 0.010203 is 3.4% of average load 0.298014 LDB: TIME 28665.8 LOAD: AVG 0.298014 MAX 0.319375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28665.8 LOAD: AVG 0.298014 MAX 0.319375 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28665.8 LOAD: AVG 0.298014 MAX 0.313993 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28665.8 LDB: =============== DONE WITH MIGRATION ================ 28665.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44309500 -332.851 243.847 21.7764 243.847 327.703 -96.3088 21.7764 -96.3088 358.256 GPRESSURE: 44309500 -239.87 235.88 151.997 2.20201 224.792 -44.6582 -31.1139 105.56 437.429 PRESSAVG: 44309500 -49.6881 69.8191 13.8556 69.8191 0.437984 29.974 13.8556 29.974 0.771485 GPRESSAVG: 44309500 -49.7667 70.1159 13.894 70.5518 0.720516 29.2536 15.1407 32.2984 -0.0798786 TIMING: 44309500 CPU: 28666.6, 0.00839427/step Wall: 28666.6, 0.00839427/step, 13.2688 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44309500 1895.3419 10358.5262 6861.7299 85.1671 -68108.9293 -528.9641 0.0000 0.0000 21903.6091 -27533.5192 309.5310 -49437.1283 -27356.8927 309.8295 117.7026 140.7835 310594.7730 -16.1595 -16.3754 WRITING COORDINATES TO DCD FILE AT STEP 44310000 WRITING COORDINATES TO RESTART FILE AT STEP 44310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44310000 15.5695 -274.772 -48.2812 -274.772 321.486 179.506 -48.2812 179.506 285.193 GPRESSURE: 44310000 135.9 -263.871 -189.696 -157.018 360.563 222.375 -150.233 158.288 235.521 PRESSAVG: 44310000 -22.4802 51.563 -18.3195 51.563 -5.52121 46.4137 -18.3195 46.4137 -8.21324 GPRESSAVG: 44310000 -20.914 51.3112 -19.9413 51.2207 -6.01578 48.1547 -16.8562 47.048 -8.4085 TIMING: 44310000 CPU: 28670.7, 0.00836058/step Wall: 28670.7, 0.00836058/step, 13.2144 hours remaining, 3845.406250 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: 44310000 1888.3901 10393.5646 6837.7483 91.2275 -67938.6258 -547.8889 0.0000 0.0000 22037.9845 -27237.5997 311.4299 -49275.5842 -27070.1723 310.6289 207.4162 243.9947 311584.9063 -12.0716 -11.7794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44310000 PRESSURE: 44310500 -80.2155 146.749 79.9888 146.749 -25.711 -173.06 79.9888 -173.06 320.556 GPRESSURE: 44310500 -98.6304 285.439 -22.9634 -27.7193 -149.834 -14.8622 208.209 -107.105 487.234 PRESSAVG: 44310500 -11.8944 77.1109 -17.624 77.1109 21.6414 2.65301 -17.624 2.65301 32.6191 GPRESSAVG: 44310500 -10.9345 75.7083 -16.2497 77.3654 22.5055 2.60092 -14.9857 1.25871 33.1238 TIMING: 44310500 CPU: 28674.9, 0.00840364/step Wall: 28674.9, 0.00840364/step, 13.2813 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44310500 1844.5545 10306.6051 6855.5437 90.1030 -67702.2318 -649.9334 0.0000 0.0000 21849.7345 -27405.6245 308.7696 -49255.3590 -27231.8368 309.6813 71.5432 79.5898 311706.5298 14.1220 14.8983 LDB: ============= START OF LOAD BALANCING ============== 28678.9 LDB: ============== END OF LOAD BALANCING =============== 28678.9 LDB: =============== DONE WITH MIGRATION ================ 28678.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28679.2 LDB: Largest compute 134 load 0.038396 is 13.0% of average load 0.295870 LDB: Average compute 0.010159 is 3.4% of average load 0.295870 LDB: TIME 28679.2 LOAD: AVG 0.29587 MAX 0.320972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28679.2 LOAD: AVG 0.29587 MAX 0.320972 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28679.2 LOAD: AVG 0.29587 MAX 0.312017 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28679.2 LDB: =============== DONE WITH MIGRATION ================ 28679.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44311000 330.96 -111.997 -131.285 -111.997 567.219 67.2059 -131.285 67.2059 -160.427 GPRESSURE: 44311000 252.108 -222.309 -170.043 19.8856 706.069 124.278 -387.573 89.6665 -171.557 PRESSAVG: 44311000 -33.247 48.8732 -28.2323 48.8732 91.94 -27.2647 -28.2323 -27.2647 -25.3306 GPRESSAVG: 44311000 -35.8289 48.7948 -29.1562 49.6068 91.3322 -26.996 -28.7439 -26.6049 -25.0082 TIMING: 44311000 CPU: 28679.1, 0.00837525/step Wall: 28679.1, 0.00837525/step, 13.2352 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44311000 1889.5796 10322.3402 6856.2138 78.3697 -68106.4543 -329.9796 0.0000 0.0000 22035.0913 -27254.8392 311.3890 -49289.9305 -27087.1999 310.4607 245.9175 262.2064 311723.2135 11.1208 10.1650 PRESSURE: 44311500 183.418 -150.108 191.439 -150.108 488.068 -89.457 191.439 -89.457 -193.714 GPRESSURE: 44311500 257.576 -153.653 257.778 110.78 381.852 -139.761 175.648 -293.633 -159.351 PRESSAVG: 44311500 -7.83855 30.8987 38.2579 30.8987 12.0864 14.4146 38.2579 14.4146 6.65971 GPRESSAVG: 44311500 -7.28275 31.2539 36.2992 31.418 11.1699 13.8615 37.7107 14.5593 6.88053 TIMING: 44311500 CPU: 28683.3, 0.00830802/step Wall: 28683.3, 0.00830802/step, 13.1278 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44311500 1922.6972 10339.5013 6890.6960 72.4249 -68365.2999 -200.8301 0.0000 0.0000 22079.2896 -27261.5209 312.0136 -49340.8106 -27089.3368 310.1430 159.2572 160.0257 312453.1459 3.6359 3.5892 PRESSURE: 44312000 282.412 203.211 -335.635 203.211 -655.57 -59.985 -335.635 -59.985 -211.329 GPRESSURE: 44312000 144.248 119.137 -451.237 232.595 -508.577 173.514 -313.087 1.40843 -155.148 PRESSAVG: 44312000 20.6633 32.4105 15.1339 32.4105 28.9219 -15.6797 15.1339 -15.6797 6.34007 GPRESSAVG: 44312000 20.4678 31.4111 15.8374 30.9888 30.1644 -17.8388 14.0508 -15.2756 3.92303 TIMING: 44312000 CPU: 28687.5, 0.00835389/step Wall: 28687.5, 0.00835389/step, 13.1992 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44312000 1865.3778 10332.3727 6859.7372 81.6783 -67983.7110 -492.7432 0.0000 0.0000 21957.4441 -27379.8442 310.2917 -49337.2883 -27206.1869 309.1281 -194.8289 -173.1588 311401.5132 18.6418 18.1851 LDB: ============= START OF LOAD BALANCING ============== 28692.2 LDB: ============== END OF LOAD BALANCING =============== 28692.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28692.2 LDB: ============= START OF LOAD BALANCING ============== 28692.5 LDB: Largest compute 128 load 0.040058 is 13.5% of average load 0.295772 LDB: Average compute 0.010182 is 3.4% of average load 0.295772 LDB: TIME 28692.5 LOAD: AVG 0.295772 MAX 0.319743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28692.5 LOAD: AVG 0.295772 MAX 0.319743 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28692.5 LOAD: AVG 0.295772 MAX 0.311962 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28692.5 LDB: =============== DONE WITH MIGRATION ================ 28692.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44312500 -137.866 3.49222 -61.2436 3.49222 398.517 47.8125 -61.2436 47.8125 197.216 GPRESSURE: 44312500 -234.054 -90.9151 70.1127 161.715 446.573 28.0619 -191.839 290.64 246.093 PRESSAVG: 44312500 -57.4046 -21.638 -3.04756 -21.638 38.5095 -10.5902 -3.04756 -10.5902 -12.9387 GPRESSAVG: 44312500 -55.8276 -23.2659 -4.3199 -20.8619 39.4809 -9.35202 -2.07327 -11.6199 -12.403 TIMING: 44312500 CPU: 28691.7, 0.00838782/step Wall: 28691.7, 0.00838782/step, 13.2516 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44312500 1850.7337 10327.1405 6886.8599 86.4060 -67712.4544 -629.3238 0.0000 0.0000 21845.2094 -27345.4287 308.7057 -49190.6381 -27176.0528 309.0927 152.6223 152.8706 311919.5811 -10.6113 -9.5832 PRESSURE: 44313000 -830.263 144.076 -275.92 144.076 -380.982 257.135 -275.92 257.135 106.288 GPRESSURE: 44313000 -756.261 30.1226 -329.393 219.922 -465.923 332.624 -211.597 293.959 165.714 PRESSAVG: 44313000 31.3081 -38.0471 -24.7822 -38.0471 -52.59 -44.246 -24.7822 -44.246 5.39372 GPRESSAVG: 44313000 31.5693 -37.1656 -24.6734 -42.1108 -52.6248 -45.9271 -25.8642 -45.4411 5.17766 TIMING: 44313000 CPU: 28695.9, 0.00839944/step Wall: 28695.9, 0.00839944/step, 13.2688 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44313000 1880.2270 10272.4651 6785.9122 83.0035 -67773.4902 -579.7892 0.0000 0.0000 22047.7329 -27283.9387 311.5676 -49331.6716 -27109.4598 308.9540 -368.3194 -352.1565 312928.9541 -5.2960 -5.2926 PRESSURE: 44313500 403.875 -2.71864 -136.849 -2.71864 292.673 404.414 -136.849 404.414 98.1605 GPRESSURE: 44313500 400.524 81.5837 -23.7706 -76.8355 360.131 513.455 -163.301 112.961 46.5802 PRESSAVG: 44313500 -3.23216 16.8141 -27.5836 16.8141 42.0079 38.5204 -27.5836 38.5204 7.72305 GPRESSAVG: 44313500 -2.08869 19.2447 -29.4935 14.6754 38.1531 37.9219 -25.3173 38.1648 8.38068 TIMING: 44313500 CPU: 28700, 0.00838821/step Wall: 28700, 0.00838821/step, 13.2499 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44313500 1870.5378 10330.4889 6884.7743 85.8380 -68030.4047 -486.2828 0.0000 0.0000 21869.5467 -27475.5017 309.0496 -49345.0484 -27304.4833 310.4974 264.9028 269.0787 310442.6435 15.4996 14.8150 LDB: ============= START OF LOAD BALANCING ============== 28705.6 LDB: ============== END OF LOAD BALANCING =============== 28705.6 LDB: =============== DONE WITH MIGRATION ================ 28705.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28706 LDB: Largest compute 952 load 0.040488 is 13.7% of average load 0.296518 LDB: Average compute 0.010167 is 3.4% of average load 0.296518 LDB: TIME 28706 LOAD: AVG 0.296518 MAX 0.321424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28706 LOAD: AVG 0.296518 MAX 0.321424 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28706 LOAD: AVG 0.296518 MAX 0.312288 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28706 LDB: =============== DONE WITH MIGRATION ================ 28706 Info: useSync: 1 useProxySync: 0 PRESSURE: 44314000 26.7189 -127.028 202.985 -127.028 -146.186 16.3793 202.985 16.3793 275.169 GPRESSURE: 44314000 30.4248 -103.431 318.799 -17.4948 -103.087 91.8319 42.8908 -139.594 233.39 PRESSAVG: 44314000 -10.2148 -67.3759 -50.534 -67.3759 4.43357 11.9213 -50.534 11.9213 -38.6606 GPRESSAVG: 44314000 -11.182 -66.1873 -50.7369 -68.0122 4.96052 11.118 -51.9368 12.738 -39.2213 TIMING: 44314000 CPU: 28704.3, 0.00840976/step Wall: 28704.3, 0.00840976/step, 13.2827 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44314000 1831.0923 10330.1505 6883.2566 83.8220 -67871.4915 -554.4528 0.0000 0.0000 21868.5446 -27429.0783 309.0354 -49297.6229 -27252.7624 309.7994 51.9005 53.5758 311837.9059 -14.8139 -15.1476 PRESSURE: 44314500 -315.422 28.5445 -119.144 28.5445 -130.796 396.642 -119.144 396.642 -224.081 GPRESSURE: 44314500 -349.333 -29.227 59.3142 -33.7603 -133.738 433.304 180.989 254.566 -274.717 PRESSAVG: 44314500 19.9063 -31.104 -59.7115 -31.104 -30.9458 76.6258 -59.7115 76.6258 -11.4335 GPRESSAVG: 44314500 20.1678 -32.7779 -59.8739 -28.5784 -34.1843 77.1289 -59.3896 78.1234 -11.2572 TIMING: 44314500 CPU: 28708.4, 0.0083538/step Wall: 28708.4, 0.0083538/step, 13.1932 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44314500 1875.1001 10315.9559 6818.7258 80.3610 -67731.7352 -668.4822 0.0000 0.0000 21915.2654 -27394.8092 309.6957 -49310.0747 -27223.7689 310.0293 -223.4330 -252.5961 312383.7470 -7.4910 -8.4246 WRITING COORDINATES TO DCD FILE AT STEP 44315000 WRITING COORDINATES TO RESTART FILE AT STEP 44315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44315000 -139.169 -127.086 -42.0171 -127.086 374.497 175.106 -42.0171 175.106 185.009 GPRESSURE: 44315000 -76.0509 -258.261 40.7486 -98.1105 329.805 131.294 9.13231 60.3163 209.575 PRESSAVG: 44315000 -47.8417 -65.7641 -68.2567 -65.7641 28.2254 14.0295 -68.2567 14.0295 -25.9855 GPRESSAVG: 44315000 -46.8856 -65.5421 -68.2548 -66.2493 27.2179 12.7668 -68.4616 15.7423 -26.2535 TIMING: 44315000 CPU: 28712.6, 0.00836359/step Wall: 28712.6, 0.00836359/step, 13.2075 hours remaining, 3845.406250 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: 44315000 1813.1671 10231.5022 6866.0788 68.8839 -67713.7438 -619.7928 0.0000 0.0000 21821.4815 -27532.4231 308.3704 -49353.9047 -27365.5177 308.8300 140.1120 154.4430 311486.6162 -15.2006 -15.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44315000 PRESSURE: 44315500 262.419 240.036 263.947 240.036 947.562 -119.049 263.947 -119.049 -519.142 GPRESSURE: 44315500 355.835 52.1166 214.264 341.07 809.76 -148.779 301.717 -252.808 -317.927 PRESSAVG: 44315500 -9.86726 -29.9793 -33.7206 -29.9793 78.8132 30.5084 -33.7206 30.5084 28.705 GPRESSAVG: 44315500 -10.158 -29.97 -33.7598 -29.6681 78.5582 30.821 -36.3148 29.6529 27.7193 TIMING: 44315500 CPU: 28716.8, 0.00833325/step Wall: 28716.8, 0.00833325/step, 13.1584 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44315500 1857.8702 10283.2400 6814.8856 91.1786 -67932.6320 -485.8583 0.0000 0.0000 21692.4084 -27678.9075 306.5464 -49371.3158 -27521.0877 307.7764 230.2798 282.5559 310975.6082 32.5503 32.0398 LDB: ============= START OF LOAD BALANCING ============== 28719 LDB: ============== END OF LOAD BALANCING =============== 28719 LDB: =============== DONE WITH MIGRATION ================ 28719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28719.3 LDB: Largest compute 952 load 0.039286 is 13.3% of average load 0.296134 LDB: Average compute 0.010173 is 3.4% of average load 0.296134 LDB: TIME 28719.3 LOAD: AVG 0.296134 MAX 0.316053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28719.3 LOAD: AVG 0.296134 MAX 0.316053 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28719.3 LOAD: AVG 0.296134 MAX 0.312307 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28719.4 LDB: =============== DONE WITH MIGRATION ================ 28719.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44316000 1.98181 7.6859 111.311 7.6859 -384.352 305.139 111.311 305.139 74.6003 GPRESSURE: 44316000 130.462 -60.2556 79.9953 119.206 -420.098 251.412 105.685 478.332 -16.2772 PRESSAVG: 44316000 2.10145 -49.8086 -47.9659 -49.8086 -6.00405 -26.6088 -47.9659 -26.6088 -37.2412 GPRESSAVG: 44316000 0.0451894 -50.5966 -48.7431 -50.3617 -7.51474 -25.0546 -46.9895 -26.422 -37.2065 TIMING: 44316000 CPU: 28721, 0.00835568/step Wall: 28721, 0.00835568/step, 13.1927 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44316000 1872.8237 10442.7942 6793.2714 79.0298 -67789.5757 -735.4728 0.0000 0.0000 21886.6573 -27450.4720 309.2914 -49337.1293 -27282.4277 309.0783 -102.5899 -101.9711 311355.0980 -13.7146 -14.8920 PRESSURE: 44316500 421.836 -377.991 -109.813 -377.991 807.105 259.931 -109.813 259.931 58.4441 GPRESSURE: 44316500 392.301 -351.147 -107.582 -417.657 695.032 326.124 -170.928 107.63 284.224 PRESSAVG: 44316500 -28.5418 -15.3217 1.01547 -15.3217 48.6754 3.59319 1.01547 3.59319 18.0473 GPRESSAVG: 44316500 -27.7784 -15.7961 0.934246 -15.9957 48.9665 1.48631 -1.29471 4.7279 19.3879 TIMING: 44316500 CPU: 28725.1, 0.0083858/step Wall: 28725.1, 0.0083858/step, 13.2391 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44316500 1873.7751 10413.9546 6851.7360 79.2000 -68189.6611 -406.1781 0.0000 0.0000 21992.0567 -27385.1168 310.7809 -49377.1734 -27221.3264 310.5017 429.1285 457.1859 309747.3190 12.7270 13.5253 PRESSURE: 44317000 -409.505 -131.262 47.9703 -131.262 -135.181 -113.678 47.9703 -113.678 421.549 GPRESSURE: 44317000 -219.416 -97.2165 136.046 -69.3743 -185.486 -145.302 7.993 -98.4548 337.533 PRESSAVG: 44317000 -15.9182 -94.3697 13.668 -94.3697 83.2009 -14.9477 13.668 -14.9477 -5.18415 GPRESSAVG: 44317000 -15.3521 -92.6943 14.8454 -91.2819 83.0626 -12.6359 14.3689 -13.6218 -5.75686 TIMING: 44317000 CPU: 28729.3, 0.00839315/step Wall: 28729.3, 0.00839315/step, 13.2495 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44317000 1887.3348 10210.3462 6870.1744 76.6730 -68000.1738 -581.2378 0.0000 0.0000 22051.1266 -27485.7567 311.6156 -49536.8833 -27319.8777 309.5496 -41.0457 -22.4563 310652.2490 20.6995 20.6512 LDB: ============= START OF LOAD BALANCING ============== 28732.4 LDB: ============== END OF LOAD BALANCING =============== 28732.4 LDB: =============== DONE WITH MIGRATION ================ 28732.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28732.8 LDB: Largest compute 952 load 0.041219 is 13.9% of average load 0.297301 LDB: Average compute 0.010215 is 3.4% of average load 0.297301 LDB: TIME 28732.8 LOAD: AVG 0.297301 MAX 0.321146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28732.8 LOAD: AVG 0.297301 MAX 0.321146 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28732.8 LOAD: AVG 0.297301 MAX 0.313305 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28732.8 LDB: =============== DONE WITH MIGRATION ================ 28732.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44317500 72.1383 218.777 -42.8643 218.777 366.497 38.8267 -42.8643 38.8267 -146.905 GPRESSURE: 44317500 74.5092 176.617 72.9057 272.189 360.043 -60.3206 -204.949 -147.126 -64.8485 PRESSAVG: 44317500 -70.5013 -53.1591 -33.8685 -53.1591 91.6 -19.1156 -33.8685 -19.1156 5.5986 GPRESSAVG: 44317500 -71.2548 -53.487 -34.1692 -54.0849 92.2466 -19.8557 -33.2475 -18.5275 4.80048 TIMING: 44317500 CPU: 28733.5, 0.00838859/step Wall: 28733.5, 0.00838859/step, 13.2412 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44317500 1915.0256 10367.6805 6839.1606 81.8159 -68003.8225 -417.0235 0.0000 0.0000 21681.2216 -27535.9418 306.3883 -49217.1634 -27363.0254 310.6108 97.2432 123.2346 310366.4423 8.8991 8.5974 PRESSURE: 44318000 -129.941 -112.193 -3.91873 -112.193 141.265 -659.851 -3.91873 -659.851 -451.636 GPRESSURE: 44318000 -18.3963 -144.669 -210.105 -43.8696 177.886 -654.946 94.558 -545.241 -477.264 PRESSAVG: 44318000 72.4578 13.1489 24.1667 13.1489 17.7181 22.2821 24.1667 22.2821 12.9724 GPRESSAVG: 44318000 73.0099 12.1665 22.9909 12.5859 17.719 21.8216 23.5211 21.7883 12.9524 TIMING: 44318000 CPU: 28737.7, 0.008329/step Wall: 28737.7, 0.008329/step, 13.1459 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44318000 1921.2194 10412.1776 6859.3263 84.1128 -67897.8868 -635.8927 0.0000 0.0000 21623.8254 -27633.1181 305.5772 -49256.9434 -27471.8452 309.3634 -146.7707 -105.9247 309537.1905 34.3828 34.5604 PRESSURE: 44318500 -616.374 185.037 -68.8214 185.037 -638.607 241.383 -68.8214 241.383 -73.9878 GPRESSURE: 44318500 -355.246 329.727 45.468 253.17 -613.448 322.73 -39.3178 175.953 -242.888 PRESSAVG: 44318500 25.9064 43.2894 -39.4031 43.2894 -31.746 -3.23041 -39.4031 -3.23041 21.1807 GPRESSAVG: 44318500 24.9484 45.1318 -38.4572 44.1833 -32.1456 -2.23191 -39.1807 -3.17695 22.2645 TIMING: 44318500 CPU: 28741.9, 0.00836056/step Wall: 28741.9, 0.00836056/step, 13.1946 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44318500 1892.9796 10288.6701 6862.3345 89.3075 -67554.8698 -717.3316 0.0000 0.0000 21885.1122 -27253.7976 309.2696 -49138.9098 -27085.2656 310.4142 -442.9898 -403.8609 311167.8851 5.1137 5.0224 LDB: ============= START OF LOAD BALANCING ============== 28745.8 LDB: ============== END OF LOAD BALANCING =============== 28745.8 LDB: =============== DONE WITH MIGRATION ================ 28745.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28746.1 LDB: Largest compute 952 load 0.040550 is 13.6% of average load 0.297247 LDB: Average compute 0.010226 is 3.4% of average load 0.297247 LDB: TIME 28746.1 LOAD: AVG 0.297247 MAX 0.327079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28746.1 LOAD: AVG 0.297247 MAX 0.327079 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28746.1 LOAD: AVG 0.297247 MAX 0.313329 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28746.1 LDB: =============== DONE WITH MIGRATION ================ 28746.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44319000 155.149 -326.53 -232.971 -326.53 -177.129 -41.9341 -232.971 -41.9341 608.028 GPRESSURE: 44319000 203.706 -426.522 -290.408 -187.504 -152.158 131.477 10.966 91.9921 536.91 PRESSAVG: 44319000 23.0558 -12.2066 -25.2886 -12.2066 33.1933 -49.3085 -25.2886 -49.3085 -12.1178 GPRESSAVG: 44319000 22.6047 -14.4709 -26.4337 -15.3312 35.7952 -49.2095 -22.6826 -48.9891 -11.3663 TIMING: 44319000 CPU: 28746.1, 0.00843128/step Wall: 28746.1, 0.00843128/step, 13.305 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44319000 1861.1383 10381.1734 6874.7415 92.0253 -67646.6153 -679.2770 0.0000 0.0000 21990.1215 -27126.6923 310.7535 -49116.8137 -26955.9626 311.2178 195.3493 196.1525 310066.3882 14.7105 15.6779 PRESSURE: 44319500 -84.2802 -87.516 497.662 -87.516 -192.639 -240.083 497.662 -240.083 -339.527 GPRESSURE: 44319500 -38.2168 -121.267 426.972 -98.9496 -235.839 -218.465 525.85 -181.737 -328.992 PRESSAVG: 44319500 -34.51 14.1852 -1.79689 14.1852 32.3171 10.2761 -1.79689 10.2761 -0.452365 GPRESSAVG: 44319500 -35.5816 14.3991 -1.62894 16.9097 32.2176 9.36481 -5.29381 11.1352 -1.19865 TIMING: 44319500 CPU: 28750.3, 0.00844197/step Wall: 28750.3, 0.00844197/step, 13.3207 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44319500 1878.3469 10492.0320 6899.4723 80.8514 -67420.4681 -891.9305 0.0000 0.0000 21908.6079 -27053.0880 309.6016 -48961.6959 -26884.9834 311.2930 -205.4822 -201.0160 310536.9220 -0.8818 -1.5209 WRITING COORDINATES TO DCD FILE AT STEP 44320000 WRITING COORDINATES TO RESTART FILE AT STEP 44320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44320000 -376.128 303.292 151.743 303.292 42.259 455.403 151.743 455.403 262.612 GPRESSURE: 44320000 -292.457 289.02 133.258 313.123 54.8871 269.979 211.348 609.516 211.211 PRESSAVG: 44320000 15.8167 71.9568 -18.7143 71.9568 -12.7345 -31.2068 -18.7143 -31.2068 -10.4469 GPRESSAVG: 44320000 15.3238 69.0005 -19.4 71.3654 -10.9827 -31.4422 -17.0644 -31.0118 -10.4057 TIMING: 44320000 CPU: 28754.5, 0.00839302/step Wall: 28754.5, 0.00839302/step, 13.2423 hours remaining, 3845.406250 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: 44320000 1875.2090 10373.9431 6902.0239 84.6564 -67751.4351 -637.3526 0.0000 0.0000 22050.8912 -27102.0641 311.6123 -49152.9553 -26931.9955 311.2652 -23.7521 -8.7864 311207.0404 -2.4549 -2.0215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44320000 LDB: ============= START OF LOAD BALANCING ============== 28759.3 LDB: ============== END OF LOAD BALANCING =============== 28759.3 LDB: =============== DONE WITH MIGRATION ================ 28759.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28759.6 LDB: Largest compute 128 load 0.039965 is 13.5% of average load 0.296287 LDB: Average compute 0.010215 is 3.4% of average load 0.296287 LDB: TIME 28759.6 LOAD: AVG 0.296287 MAX 0.32334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28759.6 LOAD: AVG 0.296287 MAX 0.32334 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28759.6 LOAD: AVG 0.296287 MAX 0.312341 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28759.6 LDB: =============== DONE WITH MIGRATION ================ 28759.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44320500 473.041 -25.475 -160.922 -25.475 77.7546 -1.67341 -160.922 -1.67341 17.5062 GPRESSURE: 44320500 321.488 -109.671 -150.376 -91.2254 169.544 -52.5522 -171.901 72.9758 120.072 PRESSAVG: 44320500 -32.7688 -7.31651 8.0526 -7.31651 37.5004 37.4398 8.0526 37.4398 -0.292025 GPRESSAVG: 44320500 -33.3 -7.39798 7.58808 -6.25039 37.4802 35.3939 8.98056 36.6648 1.71889 TIMING: 44320500 CPU: 28758.7, 0.00843071/step Wall: 28758.7, 0.00843071/step, 13.3006 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44320500 1821.1491 10289.1169 6842.1194 80.1124 -67460.0551 -864.7081 0.0000 0.0000 22079.1613 -27213.1039 312.0118 -49292.2653 -27033.9259 311.1607 189.4338 203.7016 310853.4924 1.4799 1.9664 PRESSURE: 44321000 -522.906 -121.267 -99.1891 -121.267 -582.835 51.6536 -99.1891 51.6536 -412.875 GPRESSURE: 44321000 -471.967 -126.099 -289.313 -205.562 -449.196 -188.067 -122.878 149.501 -530.154 PRESSAVG: 44321000 73.894 13.773 -36.7526 13.773 -44.9814 -30.9762 -36.7526 -30.9762 -17.3516 GPRESSAVG: 44321000 74.9775 14.1664 -38.1597 13.5719 -43.5677 -31.284 -37.9195 -32.0558 -18.2481 TIMING: 44321000 CPU: 28762.9, 0.00831211/step Wall: 28762.9, 0.00831211/step, 13.1124 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44321000 1840.9963 10296.8827 6816.9380 87.5987 -67540.0759 -692.8779 0.0000 0.0000 21748.9241 -27441.6139 307.3450 -49190.5380 -27278.9007 310.5430 -506.2054 -483.7723 312331.6086 3.8536 4.3872 PRESSURE: 44321500 144.977 76.3284 -305.351 76.3284 82.0398 -102.743 -305.351 -102.743 80.6946 GPRESSURE: 44321500 51.7718 85.1508 -271.444 90.4529 220.974 13.3169 -251.19 56.9478 121.991 PRESSAVG: 44321500 42.0342 -21.7764 -56.9559 -21.7764 -44.4003 49.7982 -56.9559 49.7982 38.0889 GPRESSAVG: 44321500 41.6119 -22.885 -56.3478 -19.0963 -44.63 48.6171 -55.5656 48.0417 38.9755 TIMING: 44321500 CPU: 28767.1, 0.00833878/step Wall: 28767.1, 0.00833878/step, 13.1533 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44321500 1881.3272 10308.8879 6909.6416 85.7956 -67853.6830 -593.9651 0.0000 0.0000 21981.6380 -27280.3578 310.6336 -49261.9958 -27107.0971 309.3470 102.5706 131.5791 311251.4517 11.9076 11.9858 LDB: ============= START OF LOAD BALANCING ============== 28772.7 LDB: ============== END OF LOAD BALANCING =============== 28772.7 LDB: =============== DONE WITH MIGRATION ================ 28772.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28773 LDB: Largest compute 952 load 0.043303 is 14.6% of average load 0.295976 LDB: Average compute 0.010178 is 3.4% of average load 0.295976 LDB: TIME 28773 LOAD: AVG 0.295976 MAX 0.324638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28773 LOAD: AVG 0.295976 MAX 0.324638 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28773 LOAD: AVG 0.295976 MAX 0.312087 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28773 LDB: =============== DONE WITH MIGRATION ================ 28773 Info: useSync: 1 useProxySync: 0 PRESSURE: 44322000 -214.047 -326.43 -114.721 -326.43 -371.868 257.678 -114.721 257.678 225.948 GPRESSURE: 44322000 -121.389 -285.519 -80.9147 -186.437 -420.777 330.134 -70.2304 110.412 190.104 PRESSAVG: 44322000 79.8067 -5.07838 -21.0134 -5.07838 -30.7049 51.0815 -21.0134 51.0815 19.9776 GPRESSAVG: 44322000 79.5024 -4.7016 -20.8087 -6.51105 -31.4005 49.4336 -19.5182 51.6764 18.2679 TIMING: 44322000 CPU: 28771.3, 0.00847529/step Wall: 28771.3, 0.00847529/step, 13.3674 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44322000 1867.4612 10299.3146 6852.9820 83.3839 -67844.1596 -720.0233 0.0000 0.0000 21958.6978 -27502.3435 310.3094 -49461.0412 -27332.2449 309.3396 -119.9890 -117.3539 312143.1861 23.0265 22.1233 PRESSURE: 44322500 -479.843 323.189 -57.9875 323.189 -571.516 -21.6117 -57.9875 -21.6117 157.648 GPRESSURE: 44322500 -390.004 33.3287 115.013 121.618 -521.311 -16.0968 -181.979 -174.462 87.1859 PRESSAVG: 44322500 1.27093 7.66995 -4.96864 7.66995 -54.6021 26.0696 -4.96864 26.0696 13.81 GPRESSAVG: 44322500 0.54335 6.68793 -5.10657 6.77743 -53.2627 26.0732 -6.25615 23.6321 15.0629 TIMING: 44322500 CPU: 28775.5, 0.00838138/step Wall: 28775.5, 0.00838138/step, 13.2181 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44322500 1873.6810 10385.8880 6885.3006 84.1461 -67771.1234 -561.3509 0.0000 0.0000 21855.3563 -27248.1023 308.8491 -49103.4586 -27075.7493 308.6545 -297.9036 -274.7094 313042.9639 -13.1737 -12.5521 PRESSURE: 44323000 -29.709 68.9656 216.28 68.9656 -536.138 348.215 216.28 348.215 -499.761 GPRESSURE: 44323000 -116.971 71.8862 250.779 -27.6918 -491.792 441.474 123.392 459.438 -437.821 PRESSAVG: 44323000 -37.8434 61.0859 -11.7855 61.0859 -21.2226 38.1836 -11.7855 38.1836 -23.7368 GPRESSAVG: 44323000 -36.6513 62.323 -12.8814 60.9498 -19.2217 35.9358 -11.7302 39.8242 -25.2092 TIMING: 44323000 CPU: 28779.7, 0.00836052/step Wall: 28779.7, 0.00836052/step, 13.1841 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44323000 1871.4187 10335.4693 6881.7940 98.0242 -67672.8026 -867.6405 0.0000 0.0000 22002.8183 -27350.9187 310.9329 -49353.7370 -27177.6396 309.4506 -355.2028 -348.8614 311700.5291 -27.6009 -27.0274 PRESSURE: 44323500 315.923 -183.569 214.297 -183.569 185.644 -19.009 214.297 -19.009 -277.71 GPRESSURE: 44323500 283.971 -127.267 148.153 -363.336 251.093 33.9902 122.647 -201.999 -269.156 PRESSAVG: 44323500 -24.0319 2.59697 -47.8409 2.59697 1.26371 65.9085 -47.8409 65.9085 -11.8217 GPRESSAVG: 44323500 -23.872 1.55726 -46.6159 2.61342 0.569475 65.4913 -49.6427 65.0824 -11.3776 TIMING: 44323500 CPU: 28783.8, 0.00832945/step Wall: 28783.8, 0.00832944/step, 13.1339 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44323500 1902.8471 10423.9161 6863.1786 68.1453 -67796.8575 -656.9661 0.0000 0.0000 21943.3340 -27252.4026 310.0923 -49195.7365 -27093.7969 309.9050 74.6187 88.6359 310895.8249 -11.5300 -11.5601 LDB: ============= START OF LOAD BALANCING ============== 28786.1 LDB: ============== END OF LOAD BALANCING =============== 28786.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28786.1 LDB: ============= START OF LOAD BALANCING ============== 28786.4 LDB: Largest compute 952 load 0.042387 is 14.3% of average load 0.296687 LDB: Average compute 0.010214 is 3.4% of average load 0.296687 LDB: TIME 28786.4 LOAD: AVG 0.296687 MAX 0.329824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28786.4 LOAD: AVG 0.296687 MAX 0.329824 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28786.4 LOAD: AVG 0.296687 MAX 0.31229 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28786.4 LDB: =============== DONE WITH MIGRATION ================ 28786.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44324000 -222.866 -183.44 291.044 -183.44 -160.519 147.969 291.044 147.969 -190.921 GPRESSURE: 44324000 -310.447 -504.048 359.307 -167.008 -68.4181 215.22 98.4092 322.098 -176.486 PRESSAVG: 44324000 9.13673 3.16393 -39.3952 3.16393 53.2053 2.48831 -39.3952 2.48831 32.9627 GPRESSAVG: 44324000 10.2883 3.16987 -39.9542 1.32265 52.8594 2.6697 -37.3839 3.33028 32.7886 TIMING: 44324000 CPU: 28788, 0.0083555/step Wall: 28788, 0.0083555/step, 13.1738 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44324000 1875.8644 10269.9731 6875.8482 101.7359 -67585.2658 -744.0812 0.0000 0.0000 22014.4843 -27191.4411 311.0978 -49205.9254 -27015.7240 309.9782 -191.4353 -185.1170 311095.3918 31.7682 31.9788 PRESSURE: 44324500 -659.222 28.5931 247.608 28.5931 -181.897 333.705 247.608 333.705 -0.262265 GPRESSURE: 44324500 -526.21 -118.099 332.426 295.318 -308.926 335.821 -54.1243 234.101 32.3945 PRESSAVG: 44324500 -67.7476 18.7615 -3.5404 18.7615 49.0392 -41.9536 -3.5404 -41.9536 -33.6675 GPRESSAVG: 44324500 -67.4394 20.3188 -5.70031 19.3886 48.0692 -40.899 -1.06357 -43.9845 -33.4889 TIMING: 44324500 CPU: 28792.2, 0.00836287/step Wall: 28792.2, 0.00836287/step, 13.1843 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44324500 1857.3521 10222.6391 6921.2422 84.4587 -67766.7659 -636.8728 0.0000 0.0000 21653.0215 -27664.9252 305.9898 -49317.9467 -27496.1811 308.7442 -280.4603 -267.5806 311394.8639 -17.4586 -17.6197 WRITING COORDINATES TO DCD FILE AT STEP 44325000 WRITING COORDINATES TO RESTART FILE AT STEP 44325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44325000 941.801 78.8566 293.904 78.8566 108.19 180.835 293.904 180.835 283.354 GPRESSURE: 44325000 911.297 218.821 393.976 160.408 313.598 34.0488 262.959 257.024 253.533 PRESSAVG: 44325000 62.4423 65.5262 -36.1856 65.5262 -48.2856 25.2886 -36.1856 25.2886 4.94245 GPRESSAVG: 44325000 62.5474 65.4417 -35.1456 64.9625 -48.175 23.9771 -36.8227 27.559 4.20015 TIMING: 44325000 CPU: 28796.4, 0.00833112/step Wall: 28796.4, 0.00833112/step, 13.1331 hours remaining, 3845.406250 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: 44325000 1839.7471 10292.4848 6898.0935 83.3405 -67834.2530 -538.9273 0.0000 0.0000 21845.1157 -27414.3987 308.7044 -49259.5144 -27249.3352 309.1011 444.4481 492.8091 311206.6879 6.3664 6.1909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44325000 LDB: ============= START OF LOAD BALANCING ============== 28799.4 LDB: ============== END OF LOAD BALANCING =============== 28799.4 LDB: =============== DONE WITH MIGRATION ================ 28799.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28799.8 LDB: Largest compute 952 load 0.040676 is 13.7% of average load 0.296200 LDB: Average compute 0.010190 is 3.4% of average load 0.296200 LDB: TIME 28799.8 LOAD: AVG 0.2962 MAX 0.318617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28799.8 LOAD: AVG 0.2962 MAX 0.318617 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28799.8 LOAD: AVG 0.2962 MAX 0.312383 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28799.8 LDB: =============== DONE WITH MIGRATION ================ 28799.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44325500 -352.225 240.956 375.873 240.956 -99.9535 21.7005 375.873 21.7005 -104.82 GPRESSURE: 44325500 -269.36 387.615 477.243 381.879 -202.208 42.1057 185.162 22.8476 -37.2074 PRESSAVG: 44325500 -8.71535 83.8816 -21.4401 83.8816 23.0592 -4.96048 -21.4401 -4.96048 13.363 GPRESSAVG: 44325500 -8.83434 83.2989 -19.6859 82.616 22.4485 -5.62514 -23.8483 -6.49516 12.1553 TIMING: 44325500 CPU: 28800.6, 0.00839195/step Wall: 28800.6, 0.00839195/step, 13.2278 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44325500 1868.6294 10332.5771 6842.8233 87.9252 -67718.1075 -746.5713 0.0000 0.0000 21858.6453 -27474.0783 308.8956 -49332.7236 -27298.3619 308.2867 -185.6661 -169.5919 312017.9679 9.2356 8.5898 PRESSURE: 44326000 -32.701 201.491 356.158 201.491 111.045 -346.757 356.158 -346.757 -389.884 GPRESSURE: 44326000 -0.140562 214.709 338.188 268.887 103.945 -332.202 138.863 -618.913 -386.448 PRESSAVG: 44326000 2.27816 74.6701 35.2212 74.6701 29.2244 37.6766 35.2212 37.6766 -13.1612 GPRESSAVG: 44326000 2.0506 74.8941 33.3147 75.9039 31.0215 36.4433 36.8965 37.549 -12.183 TIMING: 44326000 CPU: 28804.7, 0.00830722/step Wall: 28804.7, 0.00830722/step, 13.0931 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44326000 1864.7459 10365.1597 6854.3001 100.4317 -67835.4776 -513.9826 0.0000 0.0000 21781.8667 -27382.9562 307.8106 -49164.8228 -27215.1603 309.6858 -103.8468 -94.2145 310704.0018 6.1138 6.9630 PRESSURE: 44326500 -386.346 -298.748 11.9585 -298.748 -370.024 -44.9207 11.9585 -44.9207 -149.451 GPRESSURE: 44326500 -372.168 -317.857 123.653 -211.001 -311.982 -74.4291 74.9375 67.083 -215.726 PRESSAVG: 44326500 -10.9937 30.801 38.3682 30.801 35.3914 -37.1434 38.3682 -37.1434 -11.113 GPRESSAVG: 44326500 -10.4739 30.6706 38.2789 26.4991 36.7102 -36.626 37.8218 -35.7421 -10.8326 TIMING: 44326500 CPU: 28808.9, 0.00832864/step Wall: 28808.9, 0.00832864/step, 13.1257 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44326500 1908.2310 10321.3664 6824.1175 85.2993 -67506.1513 -722.6380 0.0000 0.0000 21794.3619 -27295.4134 307.9871 -49089.7753 -27121.6603 309.9553 -301.9405 -299.9589 311823.8716 4.4282 5.1345 LDB: ============= START OF LOAD BALANCING ============== 28812.8 LDB: ============== END OF LOAD BALANCING =============== 28812.8 LDB: =============== DONE WITH MIGRATION ================ 28812.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28813.1 LDB: Largest compute 754 load 0.043711 is 14.8% of average load 0.295510 LDB: Average compute 0.010168 is 3.4% of average load 0.295510 LDB: TIME 28813.1 LOAD: AVG 0.29551 MAX 0.32232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28813.1 LOAD: AVG 0.29551 MAX 0.32232 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28813.1 LOAD: AVG 0.29551 MAX 0.31167 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28813.1 LDB: =============== DONE WITH MIGRATION ================ 28813.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44327000 -357.086 174.144 -78.7034 174.144 -219.462 -184.162 -78.7034 -184.162 -150.703 GPRESSURE: 44327000 -346.418 140.744 -3.94222 49.7487 -186.914 -201.62 162.754 -102.49 -150.463 PRESSAVG: 44327000 -46.4537 -12.9282 23.2924 -12.9282 84.6038 -62.7997 23.2924 -62.7997 -19.6966 GPRESSAVG: 44327000 -45.6401 -13.3824 23.2876 -11.7038 85.0577 -63.9268 23.3568 -66.0362 -19.1826 TIMING: 44327000 CPU: 28813.1, 0.00838048/step Wall: 28813.1, 0.00838048/step, 13.2062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44327000 1846.1838 10359.2476 6850.1931 79.4346 -67398.2547 -909.0116 0.0000 0.0000 22006.4616 -27165.7458 310.9844 -49172.2073 -26989.2277 310.1021 -242.4173 -227.9315 311703.5055 6.1512 6.7450 PRESSURE: 44327500 -536.124 478.625 -19.2836 478.625 99.4191 62.4544 -19.2836 62.4544 -538.009 GPRESSURE: 44327500 -467.613 476.453 12.8897 572.272 -43.9205 -8.43615 133.589 -1.25664 -375.607 PRESSAVG: 44327500 37.7748 80.9598 56.5099 80.9598 -20.7146 -9.94299 56.5099 -9.94299 -3.2749 GPRESSAVG: 44327500 38.1282 79.6027 55.5132 82.9942 -21.6152 -10.2083 56.0172 -11.8077 -3.11815 TIMING: 44327500 CPU: 28817.2, 0.00835583/step Wall: 28817.2, 0.00835583/step, 13.1662 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44327500 1930.0697 10358.4151 6834.8475 79.5849 -67624.9931 -728.7220 0.0000 0.0000 21807.2553 -27343.5427 308.1693 -49150.7979 -27174.1133 308.5879 -324.9044 -295.7135 309908.5445 4.5951 4.4649 PRESSURE: 44328000 -429.888 394.129 42.2954 394.129 -238.759 -276.56 42.2954 -276.56 -329.823 GPRESSURE: 44328000 -370.652 387.284 52.4817 270.651 -251.399 -175.452 -56.8936 -183.914 -324.937 PRESSAVG: 44328000 -62.2107 89.9774 56.9754 89.9774 27.0974 -69.8529 56.9754 -69.8529 -13.1334 GPRESSAVG: 44328000 -62.8406 90.8545 56.9123 86.8015 26.3706 -69.3113 57.2895 -68.4776 -13.5783 TIMING: 44328000 CPU: 28821.4, 0.0083559/step Wall: 28821.4, 0.00835591/step, 13.1652 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44328000 1896.3094 10385.9346 6817.0560 82.8013 -67613.8074 -735.8127 0.0000 0.0000 21793.3001 -27374.2187 307.9721 -49167.5188 -27215.4910 309.1145 -332.8234 -315.6626 311034.1781 -16.0822 -16.6828 LDB: ============= START OF LOAD BALANCING ============== 28826.2 LDB: ============== END OF LOAD BALANCING =============== 28826.2 LDB: =============== DONE WITH MIGRATION ================ 28826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28826.5 LDB: Largest compute 754 load 0.041611 is 14.0% of average load 0.298063 LDB: Average compute 0.010241 is 3.4% of average load 0.298063 LDB: TIME 28826.5 LOAD: AVG 0.298063 MAX 0.325276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28826.5 LOAD: AVG 0.298063 MAX 0.325276 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28826.5 LOAD: AVG 0.298063 MAX 0.313913 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28826.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28826.5 PRESSURE: 44328500 -483.451 245.994 -82.9002 245.994 75.4742 205.7 -82.9002 205.7 145.569 GPRESSURE: 44328500 -318.435 320.511 -100.562 104.665 78.5235 278.406 3.79255 254.891 88.0196 PRESSAVG: 44328500 -61.951 58.3285 9.14868 58.3285 46.3001 25.3698 9.14868 25.3698 -20.0519 GPRESSAVG: 44328500 -62.3924 58.9421 11.2078 58.695 47.986 24.8845 11.6147 23.0702 -21.2064 TIMING: 44328500 CPU: 28825.6, 0.00839728/step Wall: 28825.6, 0.00839728/step, 13.2292 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44328500 1915.0101 10350.1655 6833.2926 74.2186 -67790.8070 -672.6318 0.0000 0.0000 21802.3029 -27488.4492 308.0994 -49290.7521 -27316.2949 309.1489 -87.4693 -50.6306 310899.4596 -11.9009 -11.8709 PRESSURE: 44329000 9.51582 47.6102 -136.838 47.6102 50.4393 -223.833 -136.838 -223.833 -9.16963 GPRESSURE: 44329000 -119.329 79.7103 -360.351 119.456 172.58 -250.728 2.32896 -299.171 -12.5489 PRESSAVG: 44329000 -19.4688 50.1572 -23.3719 50.1572 -61.063 10.3054 -23.3719 10.3054 3.16233 GPRESSAVG: 44329000 -20.3543 50.2544 -24.9697 50.4931 -59.5224 8.09458 -25.1148 11.4126 3.20178 TIMING: 44329000 CPU: 28829.8, 0.00834056/step Wall: 28829.8, 0.00834056/step, 13.1387 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44329000 1899.8067 10380.4971 6889.7573 85.1706 -67820.0801 -547.5303 0.0000 0.0000 21859.7119 -27252.6668 308.9106 -49112.3786 -27091.2334 309.7322 16.9285 13.5674 312733.7318 -25.7898 -25.5583 PRESSURE: 44329500 50.3155 266.177 102.105 266.177 -589.059 -16.6086 102.105 -16.6086 -360.277 GPRESSURE: 44329500 29.8089 84.0796 -116.21 36.1561 -439.492 35.8974 432.217 90.1636 -363.023 PRESSAVG: 44329500 -67.5725 71.837 2.34637 71.837 46.9974 -21.7769 2.34637 -21.7769 -20.875 GPRESSAVG: 44329500 -66.6434 72.6106 2.7088 73.0198 46.9752 -20.9399 2.85494 -21.4459 -18.7532 TIMING: 44329500 CPU: 28834, 0.00839824/step Wall: 28834, 0.00839825/step, 13.2284 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44329500 1869.4220 10259.2923 6851.0382 77.6765 -67545.8645 -642.5717 0.0000 0.0000 21775.4030 -27355.6041 307.7192 -49131.0071 -27180.9542 309.0489 -299.6734 -257.5685 311182.1743 -13.8167 -12.8071 LDB: ============= START OF LOAD BALANCING ============== 28839.6 LDB: ============== END OF LOAD BALANCING =============== 28839.6 LDB: =============== DONE WITH MIGRATION ================ 28839.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28839.9 LDB: Largest compute 952 load 0.041199 is 13.9% of average load 0.297127 LDB: Average compute 0.010215 is 3.4% of average load 0.297127 LDB: TIME 28839.9 LOAD: AVG 0.297127 MAX 0.319674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28839.9 LOAD: AVG 0.297127 MAX 0.319674 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28839.9 LOAD: AVG 0.297127 MAX 0.312964 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28839.9 LDB: =============== DONE WITH MIGRATION ================ 28839.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44330000 WRITING COORDINATES TO RESTART FILE AT STEP 44330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44330000 239.154 -385.59 536.007 -385.59 -373.709 97.7709 536.007 97.7709 253.556 GPRESSURE: 44330000 322.722 -182.554 468.372 -279.418 -306.673 108.47 596.433 -156.741 182.042 PRESSAVG: 44330000 -23.7226 68.4972 28.5272 68.4972 6.58106 -3.57595 28.5272 -3.57595 26.53 GPRESSAVG: 44330000 -26.1201 71.0001 27.1997 68.5635 6.84712 -5.94137 28.2524 -1.56338 26.919 TIMING: 44330000 CPU: 28838.2, 0.0084908/step Wall: 28838.2, 0.0084908/step, 13.373 hours remaining, 3845.406250 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: 44330000 1873.1417 10365.3652 6831.2547 78.5855 -67690.2469 -628.0199 0.0000 0.0000 21943.4016 -27226.5181 310.0933 -49169.9196 -27053.2010 309.3668 39.6670 66.0302 311077.4341 3.1295 2.5486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44330000 PRESSURE: 44330500 276.814 226.094 94.9711 226.094 -563.275 -231.129 94.9711 -231.129 -210.299 GPRESSURE: 44330500 139.128 407.404 4.6265 185.823 -483.178 -198.006 70.1166 -127.931 -112.199 PRESSAVG: 44330500 -36.1954 20.5399 55.1327 20.5399 -8.87631 -13.9793 55.1327 -13.9793 -2.94442 GPRESSAVG: 44330500 -34.4007 19.7806 56.5589 19.7047 -12.0322 -13.7238 56.1704 -14.2068 -2.08787 TIMING: 44330500 CPU: 28842.4, 0.00839184/step Wall: 28842.4, 0.00839184/step, 13.216 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44330500 1868.7419 10425.0573 6835.6281 76.8701 -67393.5261 -825.5034 0.0000 0.0000 21925.1429 -27087.5892 309.8353 -49012.7321 -26913.1995 310.0670 -165.5864 -152.0831 311478.8480 -16.0054 -16.1736 PRESSURE: 44331000 -295.204 285.805 104.982 285.805 343.203 -158.327 104.982 -158.327 463.513 GPRESSURE: 44331000 -55.6867 112.374 99.2607 92.1421 361.934 -160.973 73.8322 -97.2316 229.399 PRESSAVG: 44331000 -13.978 51.7206 -5.00901 51.7206 46.6426 12.2675 -5.00901 12.2675 16.358 GPRESSAVG: 44331000 -14.0012 50.5034 -3.47954 52.2471 46.0663 13.5522 -4.67889 11.8404 15.1723 TIMING: 44331000 CPU: 28846.6, 0.00842259/step Wall: 28846.6, 0.00842259/step, 13.2632 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44331000 1881.6204 10433.4130 6844.0885 80.9672 -67845.1592 -471.9368 0.0000 0.0000 21894.4487 -27182.5582 309.4015 -49077.0069 -27011.8484 311.0796 170.5039 178.5487 311449.0779 16.3409 15.7458 PRESSURE: 44331500 -532.362 259.501 -25.4391 259.501 -755.135 -89.7926 -25.4391 -89.7926 -1101.44 GPRESSURE: 44331500 -549.476 103.641 -70.5028 85.303 -699.254 -267.383 -51.6883 -113.016 -1140.13 PRESSAVG: 44331500 -0.555352 23.145 22.3649 23.145 6.18621 -7.9962 22.3649 -7.9962 -4.87297 GPRESSAVG: 44331500 -1.5427 24.4838 22.1836 23.5908 4.97679 -8.04187 22.8908 -7.57332 -3.14841 TIMING: 44331500 CPU: 28850.8, 0.0083647/step Wall: 28850.8, 0.0083647/step, 13.1709 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44331500 1861.4257 10409.2996 6873.3819 80.4857 -67209.2454 -1072.4730 0.0000 0.0000 21998.2488 -27058.8768 310.8684 -49057.1256 -26879.3100 311.4179 -796.3106 -796.2860 313674.9538 0.2526 0.0952 LDB: ============= START OF LOAD BALANCING ============== 28853.1 LDB: ============== END OF LOAD BALANCING =============== 28853.1 LDB: =============== DONE WITH MIGRATION ================ 28853.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28853.4 LDB: Largest compute 952 load 0.041620 is 14.0% of average load 0.296283 LDB: Average compute 0.010176 is 3.4% of average load 0.296283 LDB: TIME 28853.4 LOAD: AVG 0.296283 MAX 0.320114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28853.4 LOAD: AVG 0.296283 MAX 0.320114 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28853.4 LOAD: AVG 0.296283 MAX 0.312127 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28853.4 LDB: =============== DONE WITH MIGRATION ================ 28853.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44332000 90.9795 121.299 -441.176 121.299 488.976 34.3424 -441.176 34.3424 176.844 GPRESSURE: 44332000 192.73 29.9118 -220.499 238.386 465.135 -84.2061 -310.862 -149.773 151.715 PRESSAVG: 44332000 2.55635 48.9353 42.3737 48.9353 49.6364 32.3945 42.3737 32.3945 3.57292 GPRESSAVG: 44332000 3.7045 47.8967 42.5102 49.1062 48.7845 31.3537 42.4922 31.7949 2.70622 TIMING: 44332000 CPU: 28855, 0.0083464/step Wall: 28855, 0.0083464/step, 13.1409 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44332000 1884.5791 10372.8883 6835.3637 87.7503 -67850.4634 -415.5094 0.0000 0.0000 21919.0401 -27166.3513 309.7490 -49085.3914 -26992.2619 310.9942 252.2664 269.8601 311225.2265 18.5886 18.3984 PRESSURE: 44332500 -318.128 92.1489 -406.016 92.1489 115.623 54.756 -406.016 54.756 -235.89 GPRESSURE: 44332500 -317.916 62.7943 -435.282 -31.6258 152.101 125.761 -422.595 -118.206 -231.757 PRESSAVG: 44332500 37.7436 16.295 -41.3141 16.295 -3.26364 44.5405 -41.3141 44.5405 -2.59795 GPRESSAVG: 44332500 37.8154 15.0784 -39.6759 14.8706 -2.9552 43.1757 -41.7956 45.9244 -2.86666 TIMING: 44332500 CPU: 28859.1, 0.00830394/step Wall: 28859.1, 0.00830394/step, 13.0729 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44332500 1921.2611 10326.0155 6741.8368 81.5979 -67460.5998 -708.5805 0.0000 0.0000 21810.3897 -27288.0792 308.2136 -49098.4689 -27116.8328 309.2272 -146.1319 -132.5239 311822.4999 10.6273 10.6645 PRESSURE: 44333000 -175.968 433.71 115.239 433.71 77.6702 -259.715 115.239 -259.715 253.636 GPRESSURE: 44333000 -120.81 304.525 114.349 444.922 203.3 -316.129 428.293 -235.913 160.009 PRESSAVG: 44333000 -40.424 36.605 -10.8545 36.605 81.3441 40.6824 -10.8545 40.6824 30.4318 GPRESSAVG: 44333000 -39.9497 36.5805 -11.365 33.5363 82.4821 40.5799 -9.78514 43.5681 30.2468 TIMING: 44333000 CPU: 28863.3, 0.00834606/step Wall: 28863.3, 0.00834606/step, 13.1381 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44333000 1915.4305 10261.1769 6829.9065 90.8782 -67596.6092 -679.5820 0.0000 0.0000 21855.6716 -27323.1275 308.8535 -49178.7991 -27159.6168 308.8150 51.7796 80.8330 310748.9501 23.7840 24.2597 LDB: ============= START OF LOAD BALANCING ============== 28866.4 LDB: ============== END OF LOAD BALANCING =============== 28866.4 LDB: =============== DONE WITH MIGRATION ================ 28866.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28866.7 LDB: Largest compute 754 load 0.040524 is 13.7% of average load 0.296456 LDB: Average compute 0.010191 is 3.4% of average load 0.296456 LDB: TIME 28866.7 LOAD: AVG 0.296456 MAX 0.320724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28866.7 LOAD: AVG 0.296456 MAX 0.320724 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28866.7 LOAD: AVG 0.296456 MAX 0.312335 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28866.7 LDB: =============== DONE WITH MIGRATION ================ 28866.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44333500 -382.403 246.517 133.804 246.517 -514.244 119.006 133.804 119.006 -52.3589 GPRESSURE: 44333500 -438.148 274.144 146.023 185.421 -423.949 31.4176 -33.2649 113.76 -55.2273 PRESSAVG: 44333500 -15.984 41.8232 -7.88836 41.8232 -3.1291 34.0477 -7.88836 34.0477 24.6461 GPRESSAVG: 44333500 -15.5067 39.6121 -8.47678 44.4485 -2.82247 36.9567 -6.56778 30.9811 24.1002 TIMING: 44333500 CPU: 28867.5, 0.00836841/step Wall: 28867.5, 0.00836841/step, 13.1721 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44333500 1887.7701 10228.8413 6817.2858 82.7953 -67879.9649 -501.5379 0.0000 0.0000 21897.3218 -27467.4885 309.4421 -49364.8103 -27294.2953 308.7774 -316.3354 -305.7746 312340.4118 1.8443 1.9236 PRESSURE: 44334000 338.877 -414.408 -65.6972 -414.408 -602.55 362.38 -65.6972 362.38 -214.382 GPRESSURE: 44334000 353.385 -311.285 -56.8116 -452.453 -497.53 268.484 222.255 53.6193 -308.403 PRESSAVG: 44334000 55.8009 25.3056 -23.0461 25.3056 -20.3804 -14.7449 -23.0461 -14.7449 6.2214 GPRESSAVG: 44334000 55.3876 25.6381 -22.04 24.8872 -19.9001 -17.6912 -24.2291 -13.5281 7.3667 TIMING: 44334000 CPU: 28871.7, 0.00832503/step Wall: 28871.7, 0.00832503/step, 13.1027 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44334000 1866.5471 10217.4995 6833.6676 80.6401 -67734.4900 -569.3246 0.0000 0.0000 21753.8347 -27551.6256 307.4144 -49305.4603 -27380.2143 308.3358 -159.3519 -150.8496 311470.1335 13.8807 14.2847 PRESSURE: 44334500 82.9768 -177.995 189.829 -177.995 342.981 188.053 189.829 188.053 303.271 GPRESSURE: 44334500 -55.9891 -118.035 80.0675 -47.367 568.03 152.769 56.7904 57.7523 215.901 PRESSAVG: 44334500 13.2834 -13.6356 5.22778 -13.6356 -45.1715 -10.6368 5.22778 -10.6368 -26.7602 GPRESSAVG: 44334500 12.9242 -14.7418 5.25515 -13.4416 -43.5259 -10.1098 5.61164 -7.93218 -26.1956 TIMING: 44334500 CPU: 28875.8, 0.00831953/step Wall: 28875.8, 0.00831953/step, 13.0929 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44334500 1831.5525 10343.6097 6824.2963 92.5208 -67551.2973 -637.3364 0.0000 0.0000 21935.6174 -27161.0370 309.9833 -49096.6543 -26997.2056 309.3657 243.0764 242.6474 312521.6104 -19.5494 -18.9324 LDB: ============= START OF LOAD BALANCING ============== 28879.7 LDB: ============== END OF LOAD BALANCING =============== 28879.7 LDB: =============== DONE WITH MIGRATION ================ 28879.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28880 LDB: Largest compute 754 load 0.042745 is 14.4% of average load 0.295835 LDB: Average compute 0.010154 is 3.4% of average load 0.295835 LDB: TIME 28880 LOAD: AVG 0.295835 MAX 0.317394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28880 LOAD: AVG 0.295835 MAX 0.317394 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28880 LOAD: AVG 0.295835 MAX 0.311301 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28880 LDB: =============== DONE WITH MIGRATION ================ 28880.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44335000 WRITING COORDINATES TO RESTART FILE AT STEP 44335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44335000 -315.016 0.185096 -215.116 0.185096 -29.3769 -122.837 -215.116 -122.837 -159.733 GPRESSURE: 44335000 -330.367 -33.657 -284.65 26.265 117.824 59.308 -279.327 -45.1786 -300.974 PRESSAVG: 44335000 17.0384 -0.455823 13.009 -0.455823 5.27362 -11.4831 13.009 -11.4831 1.24864 GPRESSAVG: 44335000 18.8451 -0.279075 14.249 -0.805958 5.44741 -10.3426 14.4965 -9.03758 0.858843 TIMING: 44335000 CPU: 28880, 0.00835347/step Wall: 28880, 0.00835347/step, 13.1451 hours remaining, 3845.406250 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: 44335000 1867.1505 10253.2377 6896.2171 87.8902 -67769.6743 -731.0958 0.0000 0.0000 21917.6801 -27478.5945 309.7298 -49396.2746 -27317.0293 309.9287 -168.0421 -171.1723 312309.1793 7.8535 8.3838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44335000 PRESSURE: 44335500 -286.053 66.5522 27.4046 66.5522 -106.648 -184.082 27.4046 -184.082 -145.5 GPRESSURE: 44335500 -130.007 86.933 49.896 103.308 -170.666 -184.897 50.7896 -169.694 -216.707 PRESSAVG: 44335500 -27.6458 62.4149 74.5619 62.4149 49.5027 27.0875 74.5619 27.0875 -45.7104 GPRESSAVG: 44335500 -26.5616 60.4468 75.2698 61.311 52.1269 24.3907 74.3642 26.4809 -46.932 TIMING: 44335500 CPU: 28884.2, 0.0083207/step Wall: 28884.2, 0.0083207/step, 13.0924 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44335500 1825.5160 10291.9489 6872.8169 84.1880 -67922.3466 -511.1580 0.0000 0.0000 22028.6986 -27330.3361 311.2987 -49359.0347 -27146.9759 309.6207 -179.4003 -172.4598 311534.6130 -7.9512 -7.1222 PRESSURE: 44336000 254.869 -17.2608 438.005 -17.2608 -346.164 305.209 438.005 305.209 178.154 GPRESSURE: 44336000 202.435 14.8856 241.993 -104.207 -139.212 328.767 571.934 371.802 104.324 PRESSAVG: 44336000 27.365 74.0897 31.1153 74.0897 43.3912 -7.89681 31.1153 -7.89681 3.57461 GPRESSAVG: 44336000 27.8393 76.264 30.6835 73.8937 43.6737 -7.54741 30.5038 -5.34303 5.41403 TIMING: 44336000 CPU: 28888.4, 0.00840065/step Wall: 28888.4, 0.00840065/step, 13.217 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44336000 1876.1985 10352.8932 6822.3045 72.7039 -67730.7627 -613.6549 0.0000 0.0000 21789.6804 -27430.6371 307.9210 -49220.3175 -27258.0748 309.8775 28.9530 55.8491 310759.4602 24.7769 25.6423 LDB: ============= START OF LOAD BALANCING ============== 28893.1 LDB: ============== END OF LOAD BALANCING =============== 28893.1 LDB: =============== DONE WITH MIGRATION ================ 28893.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28893.4 LDB: Largest compute 952 load 0.038506 is 13.0% of average load 0.296857 LDB: Average compute 0.010219 is 3.4% of average load 0.296857 LDB: TIME 28893.4 LOAD: AVG 0.296857 MAX 0.317533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28893.4 LOAD: AVG 0.296857 MAX 0.317533 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28893.4 LOAD: AVG 0.296857 MAX 0.313073 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28893.4 LDB: =============== DONE WITH MIGRATION ================ 28893.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44336500 -795.446 -73.9668 150.52 -73.9668 -123.051 -195.811 150.52 -195.811 291.823 GPRESSURE: 44336500 -706.809 -103.009 30.2401 0.730547 -93.1934 -223.786 183.076 -217.26 196.538 PRESSAVG: 44336500 -41.1096 55.4951 12.6903 55.4951 80.5395 -26.21 12.6903 -26.21 19.8924 GPRESSAVG: 44336500 -39.9819 53.1398 12.2412 56.9094 78.6241 -26.2003 12.8121 -27.6265 18.6153 TIMING: 44336500 CPU: 28892.5, 0.00833458/step Wall: 28892.5, 0.00833458/step, 13.1119 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44336500 1986.4595 10314.4423 6878.2439 82.6581 -67710.2364 -734.2152 0.0000 0.0000 22087.6889 -27094.9589 312.1323 -49182.6478 -26924.4746 309.9765 -208.8913 -201.1548 310929.3829 19.7741 19.0858 PRESSURE: 44337000 284.678 7.3895 613.11 7.3895 303.791 -79.621 613.11 -79.621 -149.883 GPRESSURE: 44337000 234.35 -129.568 620.577 -54.6555 363.702 -13.4444 550.717 -6.09893 -129.697 PRESSAVG: 44337000 59.9961 88.1966 51.2552 88.1966 -35.6823 20.1327 51.2552 20.1327 25.4179 GPRESSAVG: 44337000 59.2263 89.3558 49.5605 90.0966 -35.7355 18.5133 53.2885 20.6871 25.4798 TIMING: 44337000 CPU: 28896.7, 0.008379/step Wall: 28896.7, 0.008379/step, 13.1806 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44337000 1834.1355 10452.2729 6870.4141 79.6746 -67743.4435 -540.1831 0.0000 0.0000 21838.6596 -27208.4699 308.6131 -49047.1295 -27037.7312 311.0073 146.1954 156.1183 311747.8717 16.5772 16.3235 PRESSURE: 44337500 168.63 147.28 -104.008 147.28 -3.60482 -0.5635 -104.008 -0.5635 -156.006 GPRESSURE: 44337500 112.104 29.6406 -45.3936 82.6441 -2.71685 5.48257 104.707 111.072 -31.3519 PRESSAVG: 44337500 0.75066 -8.44956 10.3808 -8.44956 -6.81649 -21.1909 10.3808 -21.1909 15.4851 GPRESSAVG: 44337500 1.12368 -9.34841 12.4048 -6.86264 -8.27902 -20.9423 11.5427 -20.0654 15.625 TIMING: 44337500 CPU: 28900.9, 0.00831967/step Wall: 28900.9, 0.00831967/step, 13.0862 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44337500 1882.6818 10304.7545 6853.8169 86.7054 -67543.1832 -591.6359 0.0000 0.0000 22020.6427 -26986.2178 311.1848 -49006.8605 -26816.3308 309.7136 3.0063 26.0118 312868.3555 3.1397 2.8232 LDB: ============= START OF LOAD BALANCING ============== 28906.4 LDB: ============== END OF LOAD BALANCING =============== 28906.4 LDB: =============== DONE WITH MIGRATION ================ 28906.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28906.7 LDB: Largest compute 952 load 0.039169 is 13.2% of average load 0.295876 LDB: Average compute 0.010138 is 3.4% of average load 0.295876 LDB: TIME 28906.7 LOAD: AVG 0.295876 MAX 0.315345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28906.8 LOAD: AVG 0.295876 MAX 0.315345 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28906.8 LOAD: AVG 0.295876 MAX 0.310974 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28906.8 LDB: =============== DONE WITH MIGRATION ================ 28906.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44338000 181.539 -289.497 704.727 -289.497 -307.958 100.848 704.727 100.848 -76.7869 GPRESSURE: 44338000 108.674 -339.101 705.269 -129.377 -230.227 105.986 711.579 -69.0795 -70.2606 PRESSAVG: 44338000 29.7319 54.4917 39.8718 54.4917 -87.0729 -17.5037 39.8718 -17.5037 6.28207 GPRESSAVG: 44338000 30.3217 54.8379 42.1643 54.5103 -87.405 -16.5842 40.4253 -19.261 6.07022 TIMING: 44338000 CPU: 28905, 0.0082976/step Wall: 28905, 0.0082976/step, 13.0503 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44338000 1920.2416 10402.0119 6835.1297 84.2309 -67793.3763 -404.9328 0.0000 0.0000 22102.5983 -26854.0969 312.3430 -48956.6952 -26686.2620 311.7551 -67.7355 -63.9376 312645.4108 -17.0196 -17.0044 PRESSURE: 44338500 447.854 5.94215 -24.4885 5.94215 373.349 -259.455 -24.4885 -259.455 530.808 GPRESSURE: 44338500 413.72 -184.783 -98.4938 15.6111 405.636 -251.804 69.8352 -305.511 618.604 PRESSAVG: 44338500 7.36352 30.6992 5.1382 30.6992 3.79235 -18.6496 5.1382 -18.6496 -1.01062 GPRESSAVG: 44338500 7.31541 32.0188 5.70168 29.548 5.83214 -19.3299 5.87554 -17.0651 -1.48681 TIMING: 44338500 CPU: 28909.2, 0.00829137/step Wall: 28909.2, 0.00829137/step, 13.0393 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44338500 1903.7130 10239.0567 6849.3166 87.6242 -67878.0645 -473.4560 0.0000 0.0000 21893.4750 -27378.3349 309.3878 -49271.8099 -27204.0229 310.2960 450.6700 479.3199 311181.8783 3.3818 3.8869 PRESSURE: 44339000 435.018 164.617 241.263 164.617 -249.663 -167.383 241.263 -167.383 391.022 GPRESSURE: 44339000 443.351 2.50941 256.809 21.9872 -306.641 -220.535 104.97 -178.421 454.612 PRESSAVG: 44339000 -11.7552 61.7583 5.6069 61.7583 41.3478 -31.5618 5.6069 -31.5618 13.248 GPRESSAVG: 44339000 -12.1367 61.9129 5.25691 59.5514 40.0521 -32.0886 4.2474 -30.5559 13.3692 TIMING: 44339000 CPU: 28913.3, 0.00830054/step Wall: 28913.3, 0.00830054/step, 13.0526 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44339000 1857.0266 10409.9276 6917.6429 93.4801 -67634.9135 -599.7879 0.0000 0.0000 21760.4875 -27196.1367 307.5084 -48956.6242 -27031.4109 308.9258 192.1256 197.1069 310935.1068 14.2802 13.7616 PRESSURE: 44339500 595.696 -12.1815 36.8412 -12.1815 869.981 -110.621 36.8412 -110.621 401.031 GPRESSURE: 44339500 652.173 -85.6842 213.12 -43.483 955.443 -144.624 2.91219 -161.876 335.668 PRESSAVG: 44339500 40.229 54.3118 5.21861 54.3118 -97.8123 -25.6924 5.21862 -25.6924 -4.54092 GPRESSAVG: 44339500 39.3321 51.4901 8.08408 54.3853 -97.3227 -25.7158 3.71222 -28.4767 -1.98317 TIMING: 44339500 CPU: 28917.5, 0.00830353/step Wall: 28917.5, 0.00830353/step, 13.0561 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44339500 1877.8722 10377.6919 6894.0441 69.8744 -67884.9423 -349.6253 0.0000 0.0000 22183.9859 -26831.0993 313.4931 -49015.0851 -26658.9199 311.6068 622.2357 647.7615 311431.1161 -20.7081 -19.9912 LDB: ============= START OF LOAD BALANCING ============== 28919.7 LDB: ============== END OF LOAD BALANCING =============== 28919.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28919.7 LDB: ============= START OF LOAD BALANCING ============== 28920 LDB: Largest compute 952 load 0.041823 is 14.1% of average load 0.296255 LDB: Average compute 0.010182 is 3.4% of average load 0.296255 LDB: TIME 28920 LOAD: AVG 0.296255 MAX 0.322192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28920.1 LOAD: AVG 0.296255 MAX 0.322192 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28920.1 LOAD: AVG 0.296255 MAX 0.312412 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28920.1 LDB: =============== DONE WITH MIGRATION ================ 28920.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44340000 WRITING COORDINATES TO RESTART FILE AT STEP 44340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44340000 203.785 -189.527 -274.483 -189.527 400.616 251.987 -274.483 251.987 593.568 GPRESSURE: 44340000 330.02 -361.301 -241.801 -40.397 333.485 285.271 -70.112 278.044 567.679 PRESSAVG: 44340000 35.3603 44.2199 21.9836 44.2199 -17.7232 26.3949 21.9836 26.3949 22.7962 GPRESSAVG: 44340000 37.0351 42.3556 21.112 43.832 -17.5834 23.9625 23.1674 25.5582 22.5908 TIMING: 44340000 CPU: 28921.7, 0.0083964/step Wall: 28921.7, 0.0083964/step, 13.201 hours remaining, 3845.406250 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: 44340000 1829.1689 10384.0076 6866.5451 75.4552 -67839.1461 -521.8756 0.0000 0.0000 22116.3723 -27089.4726 312.5376 -49205.8449 -26912.9179 310.6693 399.3230 410.3948 311604.0072 13.4778 14.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44340000 PRESSURE: 44340500 84.5222 357.979 143.221 357.979 -264.476 -72.8064 143.221 -72.8064 -679.135 GPRESSURE: 44340500 187.705 439.553 66.7605 315.287 -300.436 36.6181 -43.0697 11.6446 -722.902 PRESSAVG: 44340500 6.99918 62.5515 -58.5101 62.5515 -44.2043 -3.98714 -58.5101 -3.98714 24.531 GPRESSAVG: 44340500 6.77603 62.021 -59.444 62.4968 -41.7241 -3.48348 -60.3649 -3.26909 24.3405 TIMING: 44340500 CPU: 28925.9, 0.00836895/step Wall: 28925.9, 0.00836895/step, 13.1567 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44340500 1923.4404 10332.7783 6883.0991 89.3064 -67408.9965 -773.2962 0.0000 0.0000 21880.6987 -27072.9697 309.2072 -48953.6684 -26898.0020 310.2646 -286.3629 -278.5443 312463.3907 -4.2247 -3.5359 PRESSURE: 44341000 85.5489 103.568 -8.54816 103.568 341.312 -28.3809 -8.54816 -28.3809 395.602 GPRESSURE: 44341000 114.605 19.3022 5.21919 92.2888 466.961 -13.7906 -140.101 219.313 321.106 PRESSAVG: 44341000 -36.2702 43.5889 28.2504 43.5889 7.76844 12.2369 28.2504 12.2369 7.78441 GPRESSAVG: 44341000 -37.1364 44.4712 28.7404 42.5589 6.97599 11.4688 29.0066 9.54098 7.11809 TIMING: 44341000 CPU: 28930, 0.00837861/step Wall: 28930, 0.00837861/step, 13.1707 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44341000 1873.4217 10346.9452 6854.1164 100.2750 -67994.9896 -551.0641 0.0000 0.0000 22011.2530 -27360.0424 311.0521 -49371.2954 -27177.9823 310.4431 274.1542 300.8906 311222.7090 -6.9058 -7.6808 LDB: ============= START OF LOAD BALANCING ============== 28933.1 LDB: ============== END OF LOAD BALANCING =============== 28933.1 LDB: =============== DONE WITH MIGRATION ================ 28933.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28933.5 LDB: Largest compute 754 load 0.041006 is 13.8% of average load 0.296381 LDB: Average compute 0.010193 is 3.4% of average load 0.296381 LDB: TIME 28933.5 LOAD: AVG 0.296381 MAX 0.318135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28933.5 LOAD: AVG 0.296381 MAX 0.318135 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28933.5 LOAD: AVG 0.296381 MAX 0.312406 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28933.5 LDB: =============== DONE WITH MIGRATION ================ 28933.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44341500 -805.736 167.281 420.227 167.281 -731.708 -532.388 420.227 -532.388 -230.355 GPRESSURE: 44341500 -739.685 164.847 361.839 144.889 -853.748 -377.672 256.406 -307.124 -220.385 PRESSAVG: 44341500 -56.6719 80.7007 17.9159 80.7007 -30.1183 20.8491 17.9159 20.8491 -9.2441 GPRESSAVG: 44341500 -56.9232 81.7508 18.3178 79.6712 -29.4134 19.4809 17.938 22.3505 -10.0485 TIMING: 44341500 CPU: 28934.2, 0.00839264/step Wall: 28934.2, 0.00839264/step, 13.1916 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44341500 1876.2290 10359.3499 6907.9418 80.6647 -67772.9261 -655.7290 0.0000 0.0000 22068.7164 -27135.7534 311.8642 -49204.4698 -26958.6913 309.9719 -589.2661 -604.6064 313609.9118 -32.0114 -32.1283 PRESSURE: 44342000 -318.534 -283.946 -134.116 -283.946 353.957 223.509 -134.116 223.509 440.161 GPRESSURE: 44342000 -308.501 -315.591 -92.56 -340.586 439.036 101.538 -221.292 289.809 407.152 PRESSAVG: 44342000 -19.284 5.57228 -21.5701 5.57228 -2.25506 58.6418 -21.5701 58.6418 -7.6513 GPRESSAVG: 44342000 -19.2091 5.7414 -21.2359 8.04712 -1.30528 59.0107 -20.3331 60.4152 -9.57699 TIMING: 44342000 CPU: 28938.5, 0.00844181/step Wall: 28938.5, 0.00844181/step, 13.2677 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44342000 1805.0583 10310.5981 6875.6577 85.7112 -67694.2879 -501.1180 0.0000 0.0000 21990.5765 -27127.8042 310.7599 -49118.3807 -26957.1764 310.6067 158.5280 179.2292 312819.7064 -9.7301 -10.0304 PRESSURE: 44342500 211.012 399.935 380.184 399.935 -89.9615 121.217 380.184 121.217 -736.451 GPRESSURE: 44342500 306.047 456.186 236.399 342.402 -176.397 44.3492 529.573 -156.364 -771.211 PRESSAVG: 44342500 -26.6965 89.2088 -55.4273 89.2088 10.3227 51.4996 -55.4273 51.4996 -10.4852 GPRESSAVG: 44342500 -26.5777 89.0463 -57.6162 87.8702 9.27796 53.2798 -53.2011 50.1092 -10.4739 TIMING: 44342500 CPU: 28942.7, 0.00848306/step Wall: 28942.7, 0.00848305/step, 13.3314 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44342500 1873.6954 10300.6381 6865.2776 90.6325 -67909.2775 -408.3116 0.0000 0.0000 21838.9391 -27348.4065 308.6171 -49187.3455 -27182.7806 310.5523 -205.1336 -213.8538 313114.9062 -8.9530 -9.2579 LDB: ============= START OF LOAD BALANCING ============== 28946.6 LDB: ============== END OF LOAD BALANCING =============== 28946.6 LDB: =============== DONE WITH MIGRATION ================ 28946.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28947 LDB: Largest compute 754 load 0.038899 is 13.1% of average load 0.296439 LDB: Average compute 0.010157 is 3.4% of average load 0.296439 LDB: TIME 28947 LOAD: AVG 0.296439 MAX 0.31514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28947 LOAD: AVG 0.296439 MAX 0.31514 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28947 LOAD: AVG 0.296439 MAX 0.312556 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28947 LDB: =============== DONE WITH MIGRATION ================ 28947 Info: useSync: 1 useProxySync: 0 PRESSURE: 44343000 431.536 -424.052 -273.043 -424.052 375.488 -162.276 -273.043 -162.276 44.4037 GPRESSURE: 44343000 591.757 -363.746 -358.521 -310.708 190.765 -38.8243 -243.949 -9.20944 144.186 PRESSAVG: 44343000 -21.9654 43.4796 -7.56083 43.4796 -28.6061 -2.86563 -7.56083 -2.86563 15.4823 GPRESSAVG: 44343000 -21.8615 41.8431 -7.39853 44.2332 -27.0511 -3.77937 -10.5006 0.41489 14.6952 TIMING: 44343000 CPU: 28946.9, 0.00839799/step Wall: 28946.9, 0.00839799/step, 13.1965 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44343000 1893.1498 10353.4012 6922.6219 82.0628 -67829.9453 -616.0820 0.0000 0.0000 21788.4798 -27406.3118 307.9040 -49194.7916 -27228.7428 309.8354 283.8093 308.9026 311641.9925 -11.6964 -11.4058 PRESSURE: 44343500 430.566 -219.311 -436.406 -219.311 -21.6776 51.7543 -436.406 51.7543 -165.542 GPRESSURE: 44343500 290.218 -273.393 -484.027 -246.037 139.999 156.412 -238.266 272.7 -76.8874 PRESSAVG: 44343500 99.4394 62.6788 -38.4672 62.6788 -53.4699 -5.55874 -38.4672 -5.55874 14.2548 GPRESSAVG: 44343500 98.7731 61.3974 -37.6322 62.6619 -54.4663 -7.66378 -37.3411 -4.61888 15.7761 TIMING: 44343500 CPU: 28951.1, 0.00835518/step Wall: 28951.1, 0.00835518/step, 13.1281 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44343500 1907.3013 10325.3509 6845.3608 80.0697 -67837.7057 -724.7441 0.0000 0.0000 22060.6765 -27343.6906 311.7506 -49404.3671 -27168.3380 309.3553 81.1157 117.7765 311074.0598 20.0747 20.0276 PRESSURE: 44344000 -13.2749 17.3186 261.44 17.3186 722.03 213.925 261.44 213.925 896.523 GPRESSURE: 44344000 24.9185 104.65 334.942 -97.3044 679.282 136.267 310.177 15.5717 940.463 PRESSAVG: 44344000 41.082 49.7255 10.2415 49.7255 -20.3453 -48.5979 10.2415 -48.5979 -9.86647 GPRESSAVG: 44344000 41.1024 50.5859 9.62232 47.6566 -20.104 -48.381 8.8011 -50.0021 -6.87027 TIMING: 44344000 CPU: 28955.3, 0.00835248/step Wall: 28955.3, 0.00835248/step, 13.1227 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44344000 1807.6461 10353.9267 6878.6141 85.8182 -68220.8158 -221.8540 0.0000 0.0000 21883.8390 -27432.8257 309.2516 -49316.6646 -27257.8022 309.8670 535.0926 548.2213 311827.5170 3.6234 4.7094 LDB: ============= START OF LOAD BALANCING ============== 28960 LDB: ============== END OF LOAD BALANCING =============== 28960 LDB: =============== DONE WITH MIGRATION ================ 28960 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28960.3 LDB: Largest compute 754 load 0.037513 is 12.6% of average load 0.296867 LDB: Average compute 0.010166 is 3.4% of average load 0.296867 LDB: TIME 28960.3 LOAD: AVG 0.296867 MAX 0.323662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28960.3 LOAD: AVG 0.296867 MAX 0.323662 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28960.3 LOAD: AVG 0.296867 MAX 0.313145 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28960.3 LDB: =============== DONE WITH MIGRATION ================ 28960.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44344500 -478.716 -52.6957 -131.085 -52.6957 242.227 17.4988 -131.085 17.4988 -240.241 GPRESSURE: 44344500 -303.288 7.38001 -211.016 39.2631 159.158 -150.369 77.668 137.575 -239.189 PRESSAVG: 44344500 -0.953528 28.9355 23.2388 28.9355 -13.5139 71.0952 23.2388 71.0952 2.05645 GPRESSAVG: 44344500 -0.234277 29.1769 23.7479 28.7261 -15.0994 70.9261 25.938 73.3286 1.60798 TIMING: 44344500 CPU: 28959.4, 0.0083768/step Wall: 28959.4, 0.0083768/step, 13.1597 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44344500 1863.8423 10370.3358 6835.2918 80.3537 -67789.1583 -668.5785 0.0000 0.0000 21986.3278 -27321.5855 310.6999 -49307.9133 -27149.9107 310.2478 -158.9100 -127.7730 312715.8315 -4.1370 -4.5752 WRITING COORDINATES TO DCD FILE AT STEP 44345000 WRITING COORDINATES TO RESTART FILE AT STEP 44345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44345000 214.921 295.62 -138.288 295.62 113.903 -255.567 -138.288 -255.567 78.0393 GPRESSURE: 44345000 274.268 135.281 -293.963 255.781 82.8541 -318.692 -194.521 -140.975 103 PRESSAVG: 44345000 -8.68235 -18.8846 0.234223 -18.8846 -45.4587 1.32418 0.234223 1.32418 13.7049 GPRESSAVG: 44345000 -9.76788 -19.5147 1.05479 -17.8203 -46.1771 0.321108 0.198089 0.266154 14.7778 TIMING: 44345000 CPU: 28963.6, 0.00839594/step Wall: 28963.6, 0.00839595/step, 13.1886 hours remaining, 3845.406250 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: 44345000 1901.1707 10384.4920 6886.5228 107.9699 -67713.1601 -657.8585 0.0000 0.0000 21967.7060 -27123.1571 310.4367 -49090.8631 -26950.4148 310.4359 135.6212 153.3738 311949.0100 -13.4787 -13.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44345000 PRESSURE: 44345500 24.8797 -65.5821 -362.383 -65.5821 294.336 90.5197 -362.383 90.5197 -334.297 GPRESSURE: 44345500 4.37547 21.7755 -2.64466 9.87003 360.826 101.028 -170.747 91.8508 -298.882 PRESSAVG: 44345500 30.5433 47.8682 -7.6116 47.8682 -42.0926 -47.701 -7.6116 -47.701 8.28363 GPRESSAVG: 44345500 31.1417 47.8141 -9.75547 44.2634 -41.4429 -46.9499 -8.60612 -47.9389 7.84252 TIMING: 44345500 CPU: 28967.8, 0.00837354/step Wall: 28967.8, 0.00837354/step, 13.1523 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44345500 1826.1292 10371.7161 6874.3597 79.9037 -67281.0783 -697.4150 0.0000 0.0000 22100.2813 -26726.1033 312.3102 -48826.3847 -26549.3762 311.0314 -5.0269 22.1064 311410.8502 -1.0886 -0.8195 LDB: ============= START OF LOAD BALANCING ============== 28973.4 LDB: ============== END OF LOAD BALANCING =============== 28973.4 LDB: =============== DONE WITH MIGRATION ================ 28973.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28973.8 LDB: Largest compute 952 load 0.041592 is 14.1% of average load 0.295643 LDB: Average compute 0.010175 is 3.4% of average load 0.295643 LDB: TIME 28973.8 LOAD: AVG 0.295643 MAX 0.320798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28973.8 LOAD: AVG 0.295643 MAX 0.320798 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28973.8 LOAD: AVG 0.295643 MAX 0.311773 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28973.8 LDB: =============== DONE WITH MIGRATION ================ 28973.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44346000 -57.6814 -660.199 -18.9982 -660.199 -38.6345 -320.498 -18.9982 -320.498 -250.446 GPRESSURE: 44346000 -74.1085 -582.997 -38.9871 -411.148 24.7445 -356.051 152.824 -164.24 -233.391 PRESSAVG: 44346000 55.4645 4.41502 61.4985 4.41502 -36.6178 16.982 61.4985 16.982 -20.9994 GPRESSAVG: 44346000 56.6781 4.56645 61.451 6.24248 -37.4215 15.8168 61.5619 16.9908 -20.9807 TIMING: 44346000 CPU: 28972, 0.00842455/step Wall: 28972, 0.00842455/step, 13.2312 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44346000 1888.8553 10198.3203 6881.4633 83.2748 -67530.1789 -565.8862 0.0000 0.0000 22053.7145 -26990.4369 311.6522 -49044.1514 -26823.9699 311.5592 -115.5874 -94.2517 312661.6840 -0.7176 -0.5747 PRESSURE: 44346500 596.199 -80.6652 -575.442 -80.6652 376.917 246.242 -575.442 246.242 662.474 GPRESSURE: 44346500 673.574 70.1633 -381.742 5.75365 416.2 366.39 -285.48 245.998 614.745 PRESSAVG: 44346500 36.4977 36.1716 53.7981 36.1716 -78.9512 66.5222 53.7981 66.5222 -7.67439 GPRESSAVG: 44346500 35.6299 34.8006 52.1237 33.2457 -79.3579 66.3494 55.7722 67.6143 -6.4072 TIMING: 44346500 CPU: 28976.2, 0.00835306/step Wall: 28976.2, 0.00835306/step, 13.1178 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44346500 1888.6717 10243.8046 6886.7375 94.2264 -67856.8057 -491.3894 0.0000 0.0000 21970.6349 -27264.1201 310.4781 -49234.7550 -27086.8605 310.3605 545.1969 568.1730 310799.2769 -16.7093 -16.7117 PRESSURE: 44347000 -70.0291 -182.443 247.97 -182.443 182.137 -10.0837 247.97 -10.0837 -412.615 GPRESSURE: 44347000 -206.995 -177.999 300.258 64.4888 408.594 -76.0297 303.857 19.6569 -398.679 PRESSAVG: 44347000 -26.1946 61.708 -23.9292 61.708 0.799044 21.5804 -23.9292 21.5804 11.4495 GPRESSAVG: 44347000 -25.9042 60.8026 -23.2951 63.5575 -0.120152 23.0991 -22.8656 19.3238 11.8889 TIMING: 44347000 CPU: 28980.4, 0.00839995/step Wall: 28980.4, 0.00839996/step, 13.1903 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44347000 1822.4239 10418.0288 6856.0947 72.0935 -67540.7097 -721.7419 0.0000 0.0000 21999.8784 -27093.9322 310.8914 -49093.8106 -26923.3181 309.5901 -100.1691 -65.6934 311938.8775 -4.6487 -4.7118 PRESSURE: 44347500 523.81 -46.4733 -123.878 -46.4733 -50.3913 -136.964 -123.878 -136.964 675.314 GPRESSURE: 44347500 509.158 216.348 -99.6651 64.8804 32.7701 -100.788 -187.428 88.7012 600.783 PRESSAVG: 44347500 39.7841 9.77129 -15.5688 9.77129 -83.8074 -18.7911 -15.5688 -18.7911 -38.9075 GPRESSAVG: 44347500 38.8412 9.29753 -14.0555 9.13854 -83.278 -20.2942 -14.482 -18.3434 -39.9421 TIMING: 44347500 CPU: 28984.6, 0.00834135/step Wall: 28984.6, 0.00834135/step, 13.0971 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44347500 1884.1119 10393.7219 6844.0801 72.4004 -67709.8431 -486.8503 0.0000 0.0000 22081.9569 -26920.4221 312.0513 -49002.3790 -26743.5363 311.9347 382.9110 380.9038 311954.5379 -27.6436 -28.1263 LDB: ============= START OF LOAD BALANCING ============== 28986.8 LDB: ============== END OF LOAD BALANCING =============== 28986.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28986.8 LDB: ============= START OF LOAD BALANCING ============== 28987.2 LDB: Largest compute 952 load 0.039554 is 13.4% of average load 0.296249 LDB: Average compute 0.010185 is 3.4% of average load 0.296249 LDB: TIME 28987.2 LOAD: AVG 0.296249 MAX 0.322803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 28987.2 LOAD: AVG 0.296249 MAX 0.322803 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 28987.2 LOAD: AVG 0.296249 MAX 0.31204 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 28987.2 LDB: =============== DONE WITH MIGRATION ================ 28987.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44348000 -218.366 153.91 -13.1405 153.91 -498.918 -81.1442 -13.1405 -81.1442 -23.1334 GPRESSURE: 44348000 -59.8407 92.7861 136.658 165.039 -388.093 -92.2554 -192.497 20.2093 -267.642 PRESSAVG: 44348000 -11.9049 81.5358 -26.5282 81.5358 3.48047 -8.45481 -26.5282 -8.45481 39.1478 GPRESSAVG: 44348000 -12.1933 81.2882 -28.6599 82.1855 2.29991 -9.42466 -24.7871 -9.94765 40.4268 TIMING: 44348000 CPU: 28988.8, 0.00835761/step Wall: 28988.8, 0.00835761/step, 13.1214 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44348000 1939.6278 10409.1973 6908.7515 80.8466 -67471.1786 -578.3671 0.0000 0.0000 22035.6487 -26675.4740 311.3969 -48711.1227 -26506.1628 312.0394 -246.8058 -238.5252 312311.6916 10.2411 10.1778 PRESSURE: 44348500 132.302 -40.9842 -115.945 -40.9842 295.831 359.799 -115.945 359.799 230.701 GPRESSURE: 44348500 66.4867 22.0696 64.9339 121.301 473.864 261.613 -107.994 207.192 202.922 PRESSAVG: 44348500 -4.20347 34.5386 -13.7941 34.5386 34.1097 56.3553 -13.7941 56.3553 20.9305 GPRESSAVG: 44348500 -4.73412 34.0021 -13.7313 34.3316 36.0979 56.7088 -12.7416 52.7805 19.273 TIMING: 44348500 CPU: 28992.9, 0.00835398/step Wall: 28992.9, 0.00835398/step, 13.1146 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44348500 1900.3751 10533.6461 6866.9250 88.6923 -67977.1896 -431.7396 0.0000 0.0000 22155.8406 -26863.4500 313.0954 -49019.2906 -26692.7665 312.6075 219.6112 247.7578 310774.7919 16.9456 16.8789 PRESSURE: 44349000 314.815 317.169 -467.834 317.169 531.706 62.1091 -467.834 62.1091 128.99 GPRESSURE: 44349000 340.979 375.323 -519.463 295.426 493.663 -57.9458 -521.015 68.7362 204.611 PRESSAVG: 44349000 -60.1831 34.6084 -34.0479 34.6084 36.9233 -16.9825 -34.0479 -16.9825 27.5052 GPRESSAVG: 44349000 -60.4028 37.1669 -34.8464 33.2474 33.9146 -18.5068 -31.8598 -16.1699 29.7247 TIMING: 44349000 CPU: 28997.1, 0.00839482/step Wall: 28997.1, 0.00839482/step, 13.1775 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44349000 1835.6127 10328.9276 6893.0378 84.6783 -67970.2547 -495.0067 0.0000 0.0000 22013.9045 -27309.1004 311.0896 -49323.0048 -27132.6003 311.2213 325.1706 346.4173 311697.7110 1.4152 1.0789 LDB: ============= START OF LOAD BALANCING ============== 29000.2 LDB: ============== END OF LOAD BALANCING =============== 29000.2 LDB: =============== DONE WITH MIGRATION ================ 29000.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29000.5 LDB: Largest compute 952 load 0.038551 is 13.0% of average load 0.297089 LDB: Average compute 0.010218 is 3.4% of average load 0.297089 LDB: TIME 29000.5 LOAD: AVG 0.297089 MAX 0.321281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29000.5 LOAD: AVG 0.297089 MAX 0.321281 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29000.5 LOAD: AVG 0.297089 MAX 0.311888 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29000.6 LDB: =============== DONE WITH MIGRATION ================ 29000.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44349500 -197.978 -459.652 288.43 -459.652 66.7335 29.1575 288.43 29.1575 -570.929 GPRESSURE: 44349500 -338.278 -350.502 204.082 -479.223 41.515 128.169 299.821 199.37 -390.369 PRESSAVG: 44349500 -2.83701 21.6808 8.06975 21.6808 22.4741 -1.79791 8.06975 -1.79791 -17.9877 GPRESSAVG: 44349500 -4.34899 21.7129 7.93683 21.5521 24.8217 -4.53961 10.4027 -1.34008 -15.9583 TIMING: 44349500 CPU: 29001.3, 0.00838377/step Wall: 29001.3, 0.00838377/step, 13.159 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44349500 1878.0592 10539.5734 6859.2257 92.1807 -67726.4541 -734.4346 0.0000 0.0000 22072.3096 -27019.5401 311.9150 -49091.8497 -26850.2916 311.2300 -234.0578 -229.0438 312793.5313 0.5498 1.5048 WRITING COORDINATES TO DCD FILE AT STEP 44350000 WRITING COORDINATES TO RESTART FILE AT STEP 44350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44350000 448.856 170.499 -148.722 170.499 754.092 332.369 -148.722 332.369 587.914 GPRESSURE: 44350000 559.463 161.665 -83.9906 -7.99004 770.172 441.731 -122.421 390.642 469.282 PRESSAVG: 44350000 -45.8255 15.1648 -0.274689 15.1648 61.3162 -45.3895 -0.274689 -45.3895 -7.60554 GPRESSAVG: 44350000 -43.2328 15.8741 -0.024108 15.3429 60.2786 -43.3905 -1.94229 -46.2996 -9.29569 TIMING: 44350000 CPU: 29005.5, 0.00839541/step Wall: 29005.5, 0.00839541/step, 13.1761 hours remaining, 3845.406250 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: 44350000 1861.2019 10249.0856 6937.6564 78.8906 -67676.5342 -549.3213 0.0000 0.0000 22212.2357 -26886.7854 313.8923 -49099.0211 -26704.2240 311.4226 596.9538 599.6391 310227.7477 2.6284 2.5834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44350000 PRESSURE: 44350500 149.927 -99.6849 89.8671 -99.6849 -202.711 -318.643 89.8671 -318.643 55.9114 GPRESSURE: 44350500 115.073 29.9849 55.4681 -311.724 -170.616 -180.418 53.4399 -291.066 106.364 PRESSAVG: 44350500 16.9543 -31.5406 -9.97164 -31.5406 3.4737 92.2967 -9.97164 92.2967 35.1871 GPRESSAVG: 44350500 15.4908 -31.9609 -9.07318 -32.2448 4.17742 91.269 -11.3092 92.0963 34.5036 TIMING: 44350500 CPU: 29009.7, 0.0084306/step Wall: 29009.7, 0.0084306/step, 13.2302 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44350500 1916.2980 10393.2116 6868.7291 81.5765 -67544.2905 -663.1938 0.0000 0.0000 21961.4578 -26986.2113 310.3484 -48947.6691 -26812.8372 311.2681 1.0424 16.9405 311198.3812 18.5384 18.0573 LDB: ============= START OF LOAD BALANCING ============== 29013.7 LDB: ============== END OF LOAD BALANCING =============== 29013.7 LDB: =============== DONE WITH MIGRATION ================ 29013.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29014 LDB: Largest compute 754 load 0.040184 is 13.6% of average load 0.296037 LDB: Average compute 0.010191 is 3.4% of average load 0.296037 LDB: TIME 29014 LOAD: AVG 0.296037 MAX 0.319604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29014 LOAD: AVG 0.296037 MAX 0.319604 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29014 LOAD: AVG 0.296037 MAX 0.312092 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29014 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29014 PRESSURE: 44351000 -227.383 -340.981 320.902 -340.981 188.988 54.388 320.902 54.388 -418.508 GPRESSURE: 44351000 -142.402 -475.978 216.246 -174.373 201.992 299.1 413.002 176.593 -443.221 PRESSAVG: 44351000 -52.406 -49.9325 14.3983 -49.9325 32.5806 63.1892 14.3983 63.1892 -0.11283 GPRESSAVG: 44351000 -52.3652 -50.2306 13.355 -49.4615 34.3543 62.7689 15.9216 62.5498 1.33826 TIMING: 44351000 CPU: 29013.9, 0.00838437/step Wall: 29013.9, 0.00838437/step, 13.1565 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44351000 1898.9417 10390.0257 6883.9064 86.5248 -67481.4763 -720.7540 0.0000 0.0000 21887.8027 -27055.0291 309.3076 -48942.8318 -26881.6516 311.5474 -152.3008 -127.8770 312294.4905 -6.6461 -5.5575 PRESSURE: 44351500 232.128 34.9566 223.925 34.9566 136.071 500.499 223.925 500.499 -439.318 GPRESSURE: 44351500 210.783 -19.3679 104.031 25.1015 39.6467 371.635 119.666 644.364 -305.906 PRESSAVG: 44351500 31.451 -15.8022 40.8386 -15.8022 26.8353 59.5392 40.8386 59.5392 15.7703 GPRESSAVG: 44351500 29.1586 -16.4466 41.5048 -15.8558 27.9271 60.9743 43.3369 60.6596 15.2435 TIMING: 44351500 CPU: 29018.1, 0.00831432/step Wall: 29018.1, 0.00831432/step, 13.0454 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44351500 1868.4698 10405.0417 6864.1277 79.1605 -67392.5689 -617.7580 0.0000 0.0000 21983.3012 -26810.2259 310.6571 -48793.5272 -26640.1741 311.7901 -23.7064 -18.4921 312219.6268 24.6855 24.1097 PRESSURE: 44352000 -663.372 43.29 -416.754 43.29 -169.311 22.2858 -416.754 22.2858 -196.468 GPRESSURE: 44352000 -578.526 118.803 -183.846 -142.919 -144.62 160.79 -358.356 -88.3155 -290.104 PRESSAVG: 44352000 -12.3961 -20.1415 41.2054 -20.1415 28.0384 37.8061 41.2054 37.8061 -44.8959 GPRESSAVG: 44352000 -11.9907 -18.1535 41.0296 -21.0513 28.2079 37.3313 41.1685 37.1541 -43.9705 TIMING: 44352000 CPU: 29022.3, 0.00831305/step Wall: 29022.3, 0.00831305/step, 13.0423 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44352000 1902.4867 10286.1858 6877.5281 85.8858 -67775.2205 -401.6776 0.0000 0.0000 21707.7296 -27317.0820 306.7629 -49024.8116 -27148.2869 309.9904 -343.0502 -337.7503 313040.5322 -9.7512 -9.2511 LDB: ============= START OF LOAD BALANCING ============== 29027 LDB: ============== END OF LOAD BALANCING =============== 29027 LDB: =============== DONE WITH MIGRATION ================ 29027 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29027.3 LDB: Largest compute 90 load 0.038368 is 13.0% of average load 0.294415 LDB: Average compute 0.010094 is 3.4% of average load 0.294415 LDB: TIME 29027.3 LOAD: AVG 0.294415 MAX 0.318767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29027.3 LOAD: AVG 0.294415 MAX 0.318767 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29027.3 LOAD: AVG 0.294415 MAX 0.309936 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29027.3 LDB: =============== DONE WITH MIGRATION ================ 29027.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44352500 -334.72 365.419 114.196 365.419 44.1605 -193.098 114.196 -193.098 513.706 GPRESSURE: 44352500 -244.31 384.758 142.512 657.744 -12.3849 -208.341 41.6793 -331.463 513.606 PRESSAVG: 44352500 -23.5325 31.8467 27.5121 31.8467 42.0358 61.6473 27.5121 61.6473 21.2449 GPRESSAVG: 44352500 -23.4078 28.5844 25.5429 33.7911 41.0848 60.0195 26.4363 62.1746 20.6636 TIMING: 44352500 CPU: 29026.4, 0.00827499/step Wall: 29026.4, 0.00827499/step, 12.9814 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44352500 1838.1788 10227.5356 6825.9869 84.9408 -68002.6087 -367.3559 0.0000 0.0000 22160.0023 -27233.3203 313.1542 -49393.3225 -27059.2096 309.1918 74.3822 85.6370 312889.8136 13.2494 12.7802 PRESSURE: 44353000 -192.996 -82.9484 175.366 -82.9484 0.731646 -124.255 175.366 -124.255 302.18 GPRESSURE: 44353000 -213.371 27.4702 289.035 -93.4371 9.23053 -53.2175 129.524 -13.5999 307.732 PRESSAVG: 44353000 -4.92075 21.1171 -2.64684 21.1171 33.464 3.82174 -2.64684 3.82174 -4.77355 GPRESSAVG: 44353000 -5.7756 21.2103 -4.38968 21.1957 34.6326 5.52204 -1.51021 2.20583 -3.02714 TIMING: 44353000 CPU: 29030.6, 0.00835151/step Wall: 29030.6, 0.00835151/step, 13.1003 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44353000 1883.7956 10422.0229 6901.0889 95.6425 -67786.1954 -520.6712 0.0000 0.0000 21809.1266 -27195.1902 308.1958 -49004.3168 -27024.8786 309.4428 36.6383 34.5305 313226.0159 7.9232 8.6099 PRESSURE: 44353500 -508.257 -125.61 389.635 -125.61 -618.161 -322.415 389.635 -322.415 -888.303 GPRESSURE: 44353500 -535.657 -105.949 360.102 141.487 -524.327 -313.887 429.065 -418.228 -887.538 PRESSAVG: 44353500 -60.9428 -21.2463 -22.6542 -21.2463 72.665 -64.4243 -22.6542 -64.4243 -13.7883 GPRESSAVG: 44353500 -59.3857 -21.8854 -24.2726 -21.3127 69.9539 -63.4926 -22.4258 -63.58 -12.9112 TIMING: 44353500 CPU: 29034.8, 0.00836607/step Wall: 29034.8, 0.00836608/step, 13.122 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44353500 1919.0475 10382.2508 6826.9766 75.8417 -67731.5084 -757.5547 0.0000 0.0000 21912.9452 -27372.0013 309.6629 -49284.9466 -27190.1120 309.9601 -671.5739 -649.1738 311669.9960 -0.6887 -0.7810 LDB: ============= START OF LOAD BALANCING ============== 29040.3 LDB: ============== END OF LOAD BALANCING =============== 29040.3 LDB: =============== DONE WITH MIGRATION ================ 29040.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29040.7 LDB: Largest compute 754 load 0.039582 is 13.3% of average load 0.296873 LDB: Average compute 0.010170 is 3.4% of average load 0.296873 LDB: TIME 29040.7 LOAD: AVG 0.296873 MAX 0.320902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29040.7 LOAD: AVG 0.296873 MAX 0.320902 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29040.7 LOAD: AVG 0.296873 MAX 0.31311 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29040.7 LDB: =============== DONE WITH MIGRATION ================ 29040.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44354000 -24.6504 -322.266 -112.736 -322.266 397.383 286.225 -112.736 286.225 -147.273 GPRESSURE: 44354000 -112.27 -203.545 -105.887 -157.766 433.58 185.637 21.8297 27.4168 -94.3632 PRESSAVG: 44354000 -91.9166 5.36991 31.0129 5.36991 61.1637 -21.3889 31.0129 -21.3889 2.67883 GPRESSAVG: 44354000 -91.9183 6.22284 31.5226 3.6494 62.8319 -21.4595 31.3763 -18.7764 1.54433 TIMING: 44354000 CPU: 29038.9, 0.00839416/step Wall: 29038.9, 0.00839416/step, 13.1648 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44354000 1832.6057 10326.6926 6911.3985 86.0369 -67732.0192 -588.2650 0.0000 0.0000 21964.5894 -27198.9611 310.3927 -49163.5505 -27028.5390 308.9766 75.1534 75.6488 311937.7550 -9.3580 -9.1807 PRESSURE: 44354500 -337.11 -48.9689 -14.6832 -48.9689 -312.368 273.705 -14.6832 273.705 -909.278 GPRESSURE: 44354500 -312.453 63.5857 72.766 19.5409 -428.102 261.383 33.1785 138.606 -713.584 PRESSAVG: 44354500 -4.17897 12.2864 -6.89633 12.2864 -18.0924 -3.22943 -6.89633 -3.22943 -39.6341 GPRESSAVG: 44354500 -4.27352 14.6577 -7.65311 11.8194 -19.0679 -3.10272 -7.17814 -2.76077 -37.9553 TIMING: 44354500 CPU: 29043.1, 0.00838462/step Wall: 29043.1, 0.00838462/step, 13.1487 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44354500 1901.4968 10341.4873 6876.1509 78.2274 -67693.2309 -602.0154 0.0000 0.0000 21982.1955 -27115.6884 310.6415 -49097.8839 -26945.1390 310.5802 -519.5853 -484.7132 311435.4130 -20.6352 -20.4322 WRITING COORDINATES TO DCD FILE AT STEP 44355000 WRITING COORDINATES TO RESTART FILE AT STEP 44355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44355000 354.221 -234.707 -22.1485 -234.707 -103.129 -449.133 -22.1485 -449.133 453.113 GPRESSURE: 44355000 353.134 -190.672 -132.883 -119.172 -63.3324 -287.718 -108.167 -102.799 457.738 PRESSAVG: 44355000 27.7324 27.19 -16.1601 27.19 -42.5948 1.86598 -16.1601 1.86598 35.4573 GPRESSAVG: 44355000 28.1669 25.1459 -15.3958 26.2204 -41.0214 1.79643 -14.4723 3.72838 34.8106 TIMING: 44355000 CPU: 29047.4, 0.00843449/step Wall: 29047.4, 0.00843449/step, 13.2257 hours remaining, 3845.406250 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: 44355000 1886.8702 10342.2932 6888.3311 86.2571 -67623.6987 -552.4904 0.0000 0.0000 22039.2209 -26933.2167 311.4474 -48972.4375 -26762.2563 311.3289 234.7349 249.1799 312052.9338 6.8650 7.3187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44355000 PRESSURE: 44355500 412.41 133.001 -147.691 133.001 157.406 178.91 -147.691 178.91 -21.3609 GPRESSURE: 44355500 530.922 67.1385 -58.1447 182.492 98.4219 160.348 -178.183 207.33 -61.5274 PRESSAVG: 44355500 20.6474 -1.93562 -18.8953 -1.93562 -32.4301 29.8287 -18.8953 29.8287 29.3525 GPRESSAVG: 44355500 19.3214 -0.335317 -18.5521 -1.82809 -31.4045 29.2427 -18.1998 31.2136 28.7464 TIMING: 44355500 CPU: 29051.5, 0.00837137/step Wall: 29051.5, 0.00837137/step, 13.1256 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44355500 1932.8135 10344.0048 6871.6167 86.9860 -67940.1796 -459.2879 0.0000 0.0000 22069.6014 -27094.4450 311.8767 -49164.0464 -26925.2845 310.9637 182.8184 189.2721 311342.0523 5.8566 5.5544 LDB: ============= START OF LOAD BALANCING ============== 29053.8 LDB: ============== END OF LOAD BALANCING =============== 29053.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29053.8 LDB: ============= START OF LOAD BALANCING ============== 29054.1 LDB: Largest compute 754 load 0.038594 is 13.0% of average load 0.296511 LDB: Average compute 0.010188 is 3.4% of average load 0.296511 LDB: TIME 29054.1 LOAD: AVG 0.296511 MAX 0.326983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29054.1 LOAD: AVG 0.296511 MAX 0.326983 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29054.1 LOAD: AVG 0.296511 MAX 0.31225 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29054.1 LDB: =============== DONE WITH MIGRATION ================ 29054.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44356000 -238.563 -94.352 -69.3092 -94.352 -55.0749 83.6221 -69.3092 83.6221 -612.516 GPRESSURE: 44356000 -232.558 -133.703 2.25583 -210.897 -123.918 90.4288 -165.501 -70.411 -512.821 PRESSAVG: 44356000 41.6756 -18.7818 -2.80535 -18.7818 0.411729 39.2016 -2.80535 39.2016 -10.7464 GPRESSAVG: 44356000 42.4766 -20.0885 -1.17286 -17.7176 -1.23586 42.3783 -5.90914 40.4584 -10.3672 TIMING: 44356000 CPU: 29055.8, 0.0084335/step Wall: 29055.8, 0.0084335/step, 13.2219 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44356000 1923.0889 10327.2560 6857.3125 93.9382 -67514.7531 -761.7998 0.0000 0.0000 22008.3761 -27066.5810 311.0115 -49074.9572 -26893.6610 311.2112 -302.0511 -289.7657 312119.9738 10.4470 10.2912 PRESSURE: 44356500 387.267 335.135 -245.053 335.135 298.378 217.055 -245.053 217.055 682.308 GPRESSURE: 44356500 419.2 288.968 -142.636 382.747 359.35 220.104 -271.951 99.8268 667.141 PRESSAVG: 44356500 4.44071 -13.9999 9.25127 -13.9999 7.46916 -42.6429 9.25127 -42.6429 26.6301 GPRESSAVG: 44356500 3.48055 -13.8185 7.67032 -13.7143 9.19453 -40.5175 9.06192 -43.3226 26.8854 TIMING: 44356500 CPU: 29059.9, 0.00836948/step Wall: 29059.9, 0.00836948/step, 13.1203 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44356500 1867.1633 10438.0951 6888.8713 80.3156 -67850.2574 -543.9987 0.0000 0.0000 21907.6444 -27212.1664 309.5880 -49119.8108 -27041.8314 310.7069 455.9845 481.8971 311335.2161 12.8466 13.1868 PRESSURE: 44357000 449.529 101.658 -54.0245 101.658 -178.29 -311.7 -54.0245 -311.7 7.00742 GPRESSURE: 44357000 292.097 121.157 -102.355 88.5493 -70.1743 -187.28 -235.237 -450.423 139.416 PRESSAVG: 44357000 -40.3493 17.9967 26.1346 17.9967 53.2169 -19.2837 26.1346 -19.2837 10.9238 GPRESSAVG: 44357000 -38.422 19.2671 24.5373 14.5008 52.9805 -18.4092 26.7299 -19.7397 10.4981 TIMING: 44357000 CPU: 29064.1, 0.00840099/step Wall: 29064.1, 0.00840099/step, 13.1685 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44357000 1813.9690 10389.8770 6888.5122 88.5520 -67705.4464 -564.9090 0.0000 0.0000 21828.9554 -27260.4897 308.4760 -49089.4451 -27091.5475 310.6249 92.7489 120.4464 312120.8068 7.9305 8.3522 LDB: ============= START OF LOAD BALANCING ============== 29067.2 LDB: ============== END OF LOAD BALANCING =============== 29067.2 LDB: =============== DONE WITH MIGRATION ================ 29067.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29067.6 LDB: Largest compute 754 load 0.039643 is 13.3% of average load 0.298267 LDB: Average compute 0.010216 is 3.4% of average load 0.298267 LDB: TIME 29067.6 LOAD: AVG 0.298267 MAX 0.318581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29067.6 LOAD: AVG 0.298267 MAX 0.318581 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29067.6 LOAD: AVG 0.298267 MAX 0.314576 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29067.6 LDB: =============== DONE WITH MIGRATION ================ 29067.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44357500 -582.087 -38.3087 -0.517397 -38.3087 -29.4751 -285.104 -0.517397 -285.104 340.279 GPRESSURE: 44357500 -480.498 -82.8935 148.464 -41.5128 -62.5495 -246.269 126.839 -258.455 368.507 PRESSAVG: 44357500 18.8211 27.6226 25.2568 27.6226 -7.86513 -11.7442 25.2568 -11.7442 -20.5986 GPRESSAVG: 44357500 20.5864 30.1996 25.8982 29.8591 -8.24742 -12.7107 27.1714 -12.6004 -19.0407 TIMING: 44357500 CPU: 29068.3, 0.00840195/step Wall: 29068.3, 0.00840195/step, 13.1689 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44357500 1807.9676 10316.5202 6848.4028 91.5478 -67580.1701 -683.1129 0.0000 0.0000 21810.9213 -27387.9233 308.2211 -49198.8446 -27219.9009 309.1275 -90.4278 -58.1802 311744.2895 -3.2142 -2.2339 PRESSURE: 44358000 -110.083 14.1243 33.8209 14.1243 -92.5997 -179.303 33.8209 -179.303 -100.96 GPRESSURE: 44358000 -30.4755 14.7196 50.0715 96.684 -185.156 -87.1924 -121.196 -139.006 -79.6777 PRESSAVG: 44358000 -3.97132 15.8917 9.4455 15.8917 27.5824 57.1795 9.4455 57.1795 14.3474 GPRESSAVG: 44358000 -1.5394 14.1948 11.5591 15.8861 28.5926 56.2592 9.08892 56.7326 13.491 TIMING: 44358000 CPU: 29072.5, 0.008394/step Wall: 29072.5, 0.008394/step, 13.1553 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44358000 1887.1121 10345.9736 6921.4348 86.4930 -67769.5817 -684.3805 0.0000 0.0000 21932.0207 -27280.9280 309.9325 -49212.9487 -27101.5175 309.0016 -101.2143 -98.4364 311208.3190 12.6528 13.5147 PRESSURE: 44358500 169.023 271.409 -3.32697 271.409 -316.967 20.8248 -3.32697 20.8248 -348.865 GPRESSURE: 44358500 235.251 216.671 -123.7 422.467 -282.552 -114.96 61.1677 49.7421 -370.374 PRESSAVG: 44358500 52.278 34.8578 -1.20749 34.8578 -12.8165 35.4783 -1.20749 35.4783 16.483 GPRESSAVG: 44358500 49.7149 35.1499 -4.0146 34.3956 -12.0377 36.1542 -2.37852 35.1487 16.1602 TIMING: 44358500 CPU: 29076.7, 0.00839142/step Wall: 29076.7, 0.00839142/step, 13.1501 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44358500 1927.8416 10362.0186 6891.0699 80.7935 -67868.4595 -584.3557 0.0000 0.0000 21871.2471 -27319.8446 309.0736 -49191.0917 -27146.6784 309.9005 -165.6031 -139.2248 311140.0425 18.6482 17.9458 LDB: ============= START OF LOAD BALANCING ============== 29080.6 LDB: ============== END OF LOAD BALANCING =============== 29080.6 LDB: =============== DONE WITH MIGRATION ================ 29080.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29081 LDB: Largest compute 754 load 0.041137 is 13.8% of average load 0.297048 LDB: Average compute 0.010210 is 3.4% of average load 0.297048 LDB: TIME 29081 LOAD: AVG 0.297048 MAX 0.32082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29081 LOAD: AVG 0.297048 MAX 0.32082 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29081 LOAD: AVG 0.297048 MAX 0.313023 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29081 LDB: =============== DONE WITH MIGRATION ================ 29081 Info: useSync: 1 useProxySync: 0 PRESSURE: 44359000 55.8513 -167.344 94.6722 -167.344 132.489 -40.6753 94.6722 -40.6753 78.6989 GPRESSURE: 44359000 -39.847 -73.422 -65.8213 -86.0209 340.814 150.183 123.028 6.70589 45.3657 PRESSAVG: 44359000 18.8228 18.1985 -4.87975 18.1985 -22.1575 30.8085 -4.87975 30.8085 -13.6549 GPRESSAVG: 44359000 20.7461 21.1967 -4.1529 17.9708 -20.8775 31.3285 -4.96551 33.3927 -14.6098 TIMING: 44359000 CPU: 29080.9, 0.00837894/step Wall: 29080.9, 0.00837894/step, 13.1293 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44359000 1864.3081 10292.0214 6901.6564 86.3716 -67749.8211 -773.3272 0.0000 0.0000 21946.9389 -27431.8519 310.1433 -49378.7908 -27257.0590 308.8104 89.0131 115.4442 310861.0415 -5.6632 -4.9137 PRESSURE: 44359500 -270.705 302.856 -181.297 302.856 -95.12 88.8887 -181.297 88.8887 -43.9899 GPRESSURE: 44359500 -438.785 315.435 -42.4458 404.301 6.19826 195.64 -129.83 -12.0552 17.9397 PRESSAVG: 44359500 36.486 -10.4689 31.6603 -10.4689 -64.8926 32.7663 31.6603 32.7663 -28.3542 GPRESSAVG: 44359500 36.0106 -11.9205 34.6477 -11.0149 -63.9433 34.7196 29.4832 31.5896 -25.4422 TIMING: 44359500 CPU: 29085.1, 0.00841598/step Wall: 29085.1, 0.00841598/step, 13.1862 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44359500 1888.3204 10412.3959 6873.4785 100.1109 -67884.2853 -615.3644 0.0000 0.0000 21884.2969 -27341.0470 309.2581 -49225.3439 -27163.3669 309.2639 -136.6050 -138.2157 309454.0246 -18.9203 -17.7916 WRITING COORDINATES TO DCD FILE AT STEP 44360000 WRITING COORDINATES TO RESTART FILE AT STEP 44360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44360000 -123.06 -118.937 -507.936 -118.937 -439.04 19.7682 -507.936 19.7682 -267.729 GPRESSURE: 44360000 -94.18 -155.319 -244.657 -155.989 -380.192 -26.2701 -580.094 28.8275 -237.951 PRESSAVG: 44360000 40.5552 -21.1313 -79.9518 -21.1313 -39.441 76.0879 -79.9518 76.0879 4.75836 GPRESSAVG: 44360000 41.5998 -20.2969 -79.737 -19.0187 -37.7566 74.3558 -79.825 76.9768 5.66833 TIMING: 44360000 CPU: 29089.4, 0.0084344/step Wall: 29089.4, 0.0084344/step, 13.2139 hours remaining, 3845.406250 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: 44360000 1931.4665 10483.9211 6843.1953 87.0171 -67900.6389 -595.0949 0.0000 0.0000 21899.8006 -27250.3332 309.4771 -49150.1338 -27080.0536 310.6229 -276.6099 -237.4411 311178.0407 1.9575 3.1705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44360000 LDB: ============= START OF LOAD BALANCING ============== 29094.1 LDB: ============== END OF LOAD BALANCING =============== 29094.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29094.1 LDB: ============= START OF LOAD BALANCING ============== 29094.5 LDB: Largest compute 134 load 0.038559 is 12.9% of average load 0.297941 LDB: Average compute 0.010208 is 3.4% of average load 0.297941 LDB: TIME 29094.5 LOAD: AVG 0.297941 MAX 0.324247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29094.5 LOAD: AVG 0.297941 MAX 0.324247 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29094.5 LOAD: AVG 0.297941 MAX 0.313442 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29094.5 LDB: =============== DONE WITH MIGRATION ================ 29094.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44360500 -351.493 -338.93 -274.66 -338.93 192.975 315.987 -274.66 315.987 -60.9638 GPRESSURE: 44360500 -94.0931 -364.186 -116.322 -302.912 81.4099 256.53 -232.441 275.429 -65.1674 PRESSAVG: 44360500 36.6833 -40.4059 -11.0538 -40.4059 28.6473 -14.6757 -11.0538 -14.6757 18.4879 GPRESSAVG: 44360500 35.9548 -38.7767 -10.9416 -40.2688 28.3932 -12.5612 -8.99088 -13.3275 18.2642 TIMING: 44360500 CPU: 29093.6, 0.00842579/step Wall: 29093.6, 0.00842579/step, 13.1992 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44360500 1840.9836 10397.5315 6856.2728 76.2510 -67777.9963 -648.5145 0.0000 0.0000 21974.3817 -27281.0902 310.5311 -49255.4719 -27103.6754 310.0391 -73.1606 -25.9502 311179.9795 27.9395 27.5374 PRESSURE: 44361000 585.346 219.14 38.8395 219.14 -423.562 -48.1903 38.8395 -48.1903 180.545 GPRESSURE: 44361000 583.103 160.988 -37.0332 330.387 -433.472 -58.6055 -124.926 85.1599 333.881 PRESSAVG: 44361000 8.40304 -40.8878 -22.5821 -40.8878 -46.3652 23.9179 -22.5821 23.9179 13.9353 GPRESSAVG: 44361000 8.07796 -40.8798 -22.8411 -43.1906 -47.1561 21.1351 -23.169 23.8886 12.2583 TIMING: 44361000 CPU: 29097.8, 0.00837159/step Wall: 29097.8, 0.00837159/step, 13.1132 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44361000 1862.2671 10291.4783 6903.2917 86.8502 -67654.1854 -590.9438 0.0000 0.0000 21872.0275 -27229.2144 309.0847 -49101.2419 -27055.0278 310.1083 114.1096 161.1704 311613.8557 -8.0090 -8.9400 PRESSURE: 44361500 70.606 -253.36 -329.698 -253.36 -585.776 415.142 -329.698 415.142 -72.6134 GPRESSURE: 44361500 -12.5536 -226.739 -166.581 -180.279 -391.026 529.701 -492.032 290.848 -185.947 PRESSAVG: 44361500 10.4613 -20.6712 -32.8054 -20.6712 -52.1819 13.485 -32.8054 13.485 -7.12501 GPRESSAVG: 44361500 11.9844 -21.1916 -32.6995 -20.8133 -50.1197 14.8752 -33.0726 12.588 -8.12273 TIMING: 44361500 CPU: 29101.9, 0.00833292/step Wall: 29101.9, 0.00833292/step, 13.0514 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44361500 1802.4767 10392.8134 6933.9316 75.7492 -67706.0329 -698.2474 0.0000 0.0000 21837.5297 -27361.7797 308.5972 -49199.3094 -27197.7042 309.4792 -195.9277 -196.5088 312116.9515 -16.2819 -15.4193 LDB: ============= START OF LOAD BALANCING ============== 29107.5 LDB: ============== END OF LOAD BALANCING =============== 29107.5 LDB: =============== DONE WITH MIGRATION ================ 29107.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29107.8 LDB: Largest compute 754 load 0.039149 is 13.2% of average load 0.296662 LDB: Average compute 0.010190 is 3.4% of average load 0.296662 LDB: TIME 29107.8 LOAD: AVG 0.296662 MAX 0.319568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29107.8 LOAD: AVG 0.296662 MAX 0.319568 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29107.8 LOAD: AVG 0.296662 MAX 0.31253 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29107.8 LDB: =============== DONE WITH MIGRATION ================ 29107.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44362000 -71.5244 -202.934 -124.583 -202.934 220.036 159.269 -124.583 159.269 -143.678 GPRESSURE: 44362000 2.6238 -173.537 -115.394 -58.346 216.641 75.9483 -250.444 275.322 -101.869 PRESSAVG: 44362000 -24.3019 -30.0439 26.6623 -30.0439 -71.1408 63.7321 26.6623 63.7321 -1.40668 GPRESSAVG: 44362000 -22.9569 -27.9298 25.6013 -28.9041 -71.9976 63.4804 28.7736 65.1125 -0.917797 TIMING: 44362000 CPU: 29106.1, 0.00836247/step Wall: 29106.1, 0.00836247/step, 13.0966 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44362000 1807.3633 10253.0532 6897.5653 85.9117 -67683.9025 -607.5164 0.0000 0.0000 21994.5643 -27252.9611 310.8163 -49247.5254 -27070.0485 309.7904 1.6112 39.1320 311498.2903 -32.2831 -31.9574 PRESSURE: 44362500 -413.986 -65.3254 -183.249 -65.3254 -626.824 -77.0289 -183.249 -77.0289 -778.59 GPRESSURE: 44362500 -440.995 -199.102 -46.5393 -33.9773 -486.847 -49.9033 -67.6842 -167.997 -785.618 PRESSAVG: 44362500 33.7546 0.268946 41.954 0.268946 -65.6589 -23.1659 41.954 -23.1659 12.2245 GPRESSAVG: 44362500 34.386 0.955441 40.004 -0.951977 -66.1193 -22.1149 43.4118 -22.3286 9.43169 TIMING: 44362500 CPU: 29110.3, 0.00841638/step Wall: 29110.3, 0.00841638/step, 13.1798 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44362500 1879.6290 10303.4819 6872.8320 76.8871 -67663.3532 -779.3450 0.0000 0.0000 21976.9695 -27332.8987 310.5677 -49309.8682 -27165.5773 310.6964 -606.4666 -571.1533 311487.0847 -6.5599 -7.4339 PRESSURE: 44363000 -98.6678 147.549 84.0264 147.549 -377.194 269.996 84.0264 269.996 77.1636 GPRESSURE: 44363000 -254.279 -47.5557 128.048 142.356 -292.895 299.308 -83.8544 165.866 197.188 PRESSAVG: 44363000 -27.2495 22.3817 25.6559 22.3817 -25.0935 -12.1042 25.6559 -12.1042 2.78667 GPRESSAVG: 44363000 -26.1171 20.8303 25.9615 24.9918 -23.2658 -13.7521 24.2223 -12.7764 3.23885 TIMING: 44363000 CPU: 29114.5, 0.00838362/step Wall: 29114.5, 0.00838363/step, 13.1274 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44363000 1866.5544 10431.9664 6856.8090 87.0800 -67483.1715 -767.6403 0.0000 0.0000 21981.5752 -27026.8268 310.6327 -49008.4020 -26852.3608 310.6005 -132.8996 -116.6623 311154.7069 -16.5188 -15.3813 PRESSURE: 44363500 -278.558 -144.606 256.612 -144.606 -27.4332 442.329 256.612 442.329 -19.2621 GPRESSURE: 44363500 -363.028 -189.75 340.029 0.49297 115.888 472.967 424.762 437.043 -29.9225 PRESSAVG: 44363500 -28.3638 -10.5661 34.2531 -10.5661 37.7203 -21.5458 34.2531 -21.5458 13.9153 GPRESSAVG: 44363500 -29.6718 -11.1034 34.2994 -11.2977 37.4312 -22.7146 34.3301 -22.9618 14.7054 TIMING: 44363500 CPU: 29118.7, 0.00833786/step Wall: 29118.7, 0.00833786/step, 13.0545 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44363500 1872.9693 10396.0466 6827.7617 95.1504 -67739.5025 -618.0963 0.0000 0.0000 21977.0416 -27188.6293 310.5687 -49165.6708 -27022.7403 311.7543 -108.4177 -92.3542 312790.8089 7.7573 7.4883 LDB: ============= START OF LOAD BALANCING ============== 29120.9 LDB: ============== END OF LOAD BALANCING =============== 29120.9 LDB: =============== DONE WITH MIGRATION ================ 29120.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29121.2 LDB: Largest compute 754 load 0.038288 is 12.9% of average load 0.296653 LDB: Average compute 0.010188 is 3.4% of average load 0.296653 LDB: TIME 29121.2 LOAD: AVG 0.296653 MAX 0.32 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29121.2 LOAD: AVG 0.296653 MAX 0.32 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29121.2 LOAD: AVG 0.296653 MAX 0.311895 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29121.2 LDB: =============== DONE WITH MIGRATION ================ 29121.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44364000 355.747 153.976 310.83 153.976 44.4858 -17.5152 310.83 -17.5152 136.521 GPRESSURE: 44364000 327.349 263.616 261.696 91.1373 89.4803 81.1201 69.3207 -6.48041 173.298 PRESSAVG: 44364000 -40.6796 31.1187 16.6794 31.1187 66.5744 24.6456 16.6794 24.6456 3.54857 GPRESSAVG: 44364000 -40.7433 29.6828 18.6889 29.9449 66.2777 25.5817 16.7463 25.4526 3.17537 TIMING: 44364000 CPU: 29122.8, 0.00833874/step Wall: 29122.8, 0.00833874/step, 13.0548 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44364000 1889.4934 10391.3648 6845.8922 82.1015 -68080.5061 -421.1351 0.0000 0.0000 22010.6479 -27282.1415 311.0436 -49292.7894 -27106.6232 310.8221 178.9179 196.7091 311140.8816 9.8145 9.5699 PRESSURE: 44364500 341.907 -22.552 -112.351 -22.552 -344.987 240.852 -112.351 240.852 280.499 GPRESSURE: 44364500 340.006 122.961 -121.048 -71.5256 -412.605 208.872 -18.9215 282.515 439.876 PRESSAVG: 44364500 16.4284 3.56053 76.1034 3.56053 -21.0003 17.7237 76.1034 17.7237 9.3044 GPRESSAVG: 44364500 18.2707 2.63968 74.6304 4.08617 -20.502 17.076 74.099 17.2038 9.38415 TIMING: 44364500 CPU: 29127, 0.00835889/step Wall: 29127, 0.00835889/step, 13.0851 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44364500 1865.1189 10227.6100 6902.6748 79.8604 -67735.5113 -622.9522 0.0000 0.0000 21910.6846 -27372.5147 309.6309 -49283.1993 -27196.5628 310.1819 92.4730 122.4259 311103.2427 1.5775 2.3843 WRITING COORDINATES TO DCD FILE AT STEP 44365000 WRITING COORDINATES TO RESTART FILE AT STEP 44365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44365000 -292.136 -100.034 -161.706 -100.034 -297.789 397.844 -161.706 397.844 -160.536 GPRESSURE: 44365000 -219.951 -49.9347 -134.694 31.3606 -341.6 403.456 -85.9181 302.976 -202.808 PRESSAVG: 44365000 67.8441 34.3164 6.47596 34.3164 -108.619 27.9521 6.47596 27.9521 -17.2786 GPRESSAVG: 44365000 67.0534 36.5313 6.62319 36.0988 -108.221 28.9716 7.71244 27.1989 -16.5164 TIMING: 44365000 CPU: 29131.2, 0.00838657/step Wall: 29131.2, 0.00838657/step, 13.1273 hours remaining, 3845.406250 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: 44365000 1856.8788 10241.9461 6864.4459 74.5016 -67711.7274 -620.2619 0.0000 0.0000 21949.4765 -27344.7405 310.1791 -49294.2170 -27182.0405 309.0648 -250.1537 -254.7863 311986.2537 -19.3511 -19.2280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44365000 LDB: ============= START OF LOAD BALANCING ============== 29134.3 LDB: ============== END OF LOAD BALANCING =============== 29134.3 LDB: =============== DONE WITH MIGRATION ================ 29134.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29134.6 LDB: Largest compute 134 load 0.040152 is 13.5% of average load 0.296330 LDB: Average compute 0.010187 is 3.4% of average load 0.296330 LDB: TIME 29134.6 LOAD: AVG 0.29633 MAX 0.318193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29134.6 LOAD: AVG 0.29633 MAX 0.318193 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29134.6 LOAD: AVG 0.29633 MAX 0.312215 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29134.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29134.6 PRESSURE: 44365500 739.522 15.0549 -156.264 15.0549 48.2587 -125.345 -156.264 -125.345 640.197 GPRESSURE: 44365500 698.163 -175.674 -205.807 -117.757 359.961 -102.898 -189.489 -274.559 436.527 PRESSAVG: 44365500 -10.2956 -3.74964 135.454 -3.74964 -24.2007 -21.1009 135.454 -21.1009 -31.4529 GPRESSAVG: 44365500 -9.05565 -4.76119 135.39 -5.25933 -25.2243 -20.3536 136.389 -20.5112 -33.932 TIMING: 44365500 CPU: 29135.4, 0.00845758/step Wall: 29135.4, 0.00845758/step, 13.2373 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44365500 1855.9537 10400.8636 6869.9344 87.7632 -67837.2744 -390.2983 0.0000 0.0000 21913.9517 -27099.1062 309.6771 -49013.0579 -26924.8441 310.1685 475.9924 498.2170 311276.5693 -21.9831 -22.7373 PRESSURE: 44366000 -111.481 -149.583 168.923 -149.583 -296.099 -17.3972 168.923 -17.3972 -131.65 GPRESSURE: 44366000 -186.614 -75.0723 118.929 -108.103 -228.18 -203.845 -73.9038 1.73032 -125.337 PRESSAVG: 44366000 99.5059 -1.90553 11.452 -1.90553 -87.4031 0.453348 11.452 0.453348 -3.60971 GPRESSAVG: 44366000 98.5316 -1.15579 11.9244 -3.18701 -88.477 1.15069 11.364 1.41714 -3.53957 TIMING: 44366000 CPU: 29139.6, 0.00838584/step Wall: 29139.6, 0.00838584/step, 13.1238 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44366000 1895.2967 10442.0335 6832.9858 74.5945 -67579.7404 -715.8354 0.0000 0.0000 22024.9056 -27025.7597 311.2451 -49050.6652 -26856.5009 310.8846 -179.7432 -180.0436 310181.4413 2.8310 2.1717 PRESSURE: 44366500 227.305 -183.267 -254.025 -183.267 605.055 -238.907 -254.025 -238.907 412.243 GPRESSURE: 44366500 207.348 5.73272 -215.562 -112.407 615.743 -91.6313 -95.5454 -258.882 436.72 PRESSAVG: 44366500 3.46424 9.44979 -6.56052 9.44979 -10.566 36.6597 -6.56052 36.6597 -11.3551 GPRESSAVG: 44366500 4.15287 7.34618 -5.53619 9.29827 -11.4267 39.0629 -4.67522 37.381 -9.36342 TIMING: 44366500 CPU: 29143.8, 0.00834027/step Wall: 29143.8, 0.00834027/step, 13.0514 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44366500 1873.3832 10345.4037 6896.4045 68.8082 -67453.6593 -546.8804 0.0000 0.0000 21579.1233 -27237.4167 304.9455 -48816.5400 -27069.9707 310.6183 414.8675 419.9367 311745.9054 -6.1523 -5.5458 LDB: ============= START OF LOAD BALANCING ============== 29147.7 LDB: ============== END OF LOAD BALANCING =============== 29147.7 LDB: =============== DONE WITH MIGRATION ================ 29147.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29148.1 LDB: Largest compute 754 load 0.041921 is 14.1% of average load 0.296761 LDB: Average compute 0.010197 is 3.4% of average load 0.296761 LDB: TIME 29148.1 LOAD: AVG 0.296761 MAX 0.320967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29148.1 LOAD: AVG 0.296761 MAX 0.320967 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29148.1 LOAD: AVG 0.296761 MAX 0.313005 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29148.1 LDB: =============== DONE WITH MIGRATION ================ 29148.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44367000 -79.9205 220.952 96.3494 220.952 15.6225 -770.022 96.3494 -770.022 -285.417 GPRESSURE: 44367000 -92.475 240.965 145.929 140.774 -28.8116 -847.159 23.2475 -745.446 -191.59 PRESSAVG: 44367000 46.1627 -31.6742 15.4848 -31.6742 -12.7121 -0.986507 15.4848 -0.986507 -5.34591 GPRESSAVG: 44367000 46.423 -32.2261 17.1009 -32.037 -11.01 -2.48832 13.8604 -0.979988 -7.87739 TIMING: 44367000 CPU: 29148, 0.00844364/step Wall: 29148, 0.00844364/step, 13.212 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44367000 1832.4100 10283.1878 6847.0336 88.7420 -67899.3467 -564.1752 0.0000 0.0000 21962.9674 -27449.1811 310.3698 -49412.1485 -27281.4918 308.9121 -116.5717 -104.2923 310443.5283 9.3682 9.1786 PRESSURE: 44367500 246.228 2.13827 360.202 2.13827 58.3279 -41.4317 360.202 -41.4317 483.065 GPRESSURE: 44367500 160.113 140.698 158.15 -63.1027 114.038 31.9817 342.737 76.873 492.102 PRESSAVG: 44367500 -45.7423 45.0935 -13.8002 45.0935 73.8331 -34.7962 -13.8002 -34.7962 -2.18396 GPRESSAVG: 44367500 -47.4726 46.7707 -13.4757 44.0097 74.6225 -34.2288 -12.0074 -32.9478 -2.08648 TIMING: 44367500 CPU: 29152.2, 0.00845081/step Wall: 29152.2, 0.00845081/step, 13.222 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44367500 1821.1333 10335.0157 6810.0643 86.6850 -67731.0777 -576.5330 0.0000 0.0000 21860.7691 -27393.9432 308.9256 -49254.7123 -27220.9822 309.5783 262.5403 255.4175 311336.2108 8.6356 8.3545 PRESSURE: 44368000 -222.891 20.3138 -211.594 20.3138 25.5004 -54.3698 -211.594 -54.3698 719.11 GPRESSURE: 44368000 -136.391 86.6761 -217.203 -61.0957 -97.0017 131.845 83.3298 -216.508 822.567 PRESSAVG: 44368000 -38.0463 -57.2219 -60.6172 -57.2219 46.3766 12.175 -60.6172 12.175 -37.461 GPRESSAVG: 44368000 -37.9365 -57.6997 -61.7704 -57.1898 44.6748 10.99 -62.0904 10.3528 -35.8423 TIMING: 44368000 CPU: 29156.5, 0.00842087/step Wall: 29156.5, 0.00842087/step, 13.174 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44368000 1887.4358 10345.9134 6786.7814 74.9978 -67743.1847 -620.8578 0.0000 0.0000 21953.4324 -27315.4817 310.2350 -49268.9141 -27137.9244 309.7965 173.9064 196.3916 311666.2549 -9.7102 -9.7013 LDB: ============= START OF LOAD BALANCING ============== 29161.2 LDB: ============== END OF LOAD BALANCING =============== 29161.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29161.2 LDB: ============= START OF LOAD BALANCING ============== 29161.6 LDB: Largest compute 754 load 0.042714 is 14.3% of average load 0.298254 LDB: Average compute 0.010242 is 3.4% of average load 0.298254 LDB: TIME 29161.6 LOAD: AVG 0.298254 MAX 0.321759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29161.6 LOAD: AVG 0.298254 MAX 0.321759 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29161.6 LOAD: AVG 0.298254 MAX 0.314271 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29161.6 LDB: =============== DONE WITH MIGRATION ================ 29161.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44368500 -32.3833 94.1456 298.534 94.1456 -160.088 -179.44 298.534 -179.44 -389.141 GPRESSURE: 44368500 -80.1195 174.533 168.086 243.894 -266.751 -53.7495 369.638 -7.62854 -236.092 PRESSAVG: 44368500 30.1468 -7.01629 -9.21439 -7.01629 -62.0526 10.9407 -9.21439 10.9407 17.98 GPRESSAVG: 44368500 29.8283 -5.79659 -8.55298 -6.43668 -62.3843 12.9433 -8.02527 12.2473 18.5252 TIMING: 44368500 CPU: 29160.7, 0.0084578/step Wall: 29160.7, 0.0084578/step, 13.2306 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44368500 1916.4091 10471.7736 6823.0509 72.2606 -67878.5435 -708.6701 0.0000 0.0000 21549.9802 -27753.7391 304.5337 -49303.7194 -27591.9546 308.7317 -193.8707 -194.3207 310930.1865 -4.6419 -4.6769 PRESSURE: 44369000 570.603 9.36818 72.6571 9.36818 -311.034 335.745 72.6571 335.745 688.096 GPRESSURE: 44369000 534.132 -167.443 -21.4552 -7.72895 -45.9766 333.721 357.645 224.741 519.218 PRESSAVG: 44369000 -6.32062 25.436 -19.9863 25.436 -24.9474 30.1847 -19.9863 30.1847 0.553829 GPRESSAVG: 44369000 -7.32532 25.7984 -19.7724 26.7399 -26.5355 29.1461 -18.1923 31.6634 0.745791 TIMING: 44369000 CPU: 29164.9, 0.00841783/step Wall: 29164.9, 0.00841783/step, 13.1669 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44369000 1820.4850 10305.1696 6917.7053 82.3032 -68156.8208 -386.3281 0.0000 0.0000 22058.6757 -27358.8101 311.7223 -49417.4857 -27182.8780 309.7140 315.8883 335.7913 310517.5945 -10.2381 -11.0383 PRESSURE: 44369500 423.676 3.3084 332.971 3.3084 -122.844 -10.7326 332.971 -10.7326 -436.991 GPRESSURE: 44369500 430.38 21.1255 227.526 81.217 -262.505 100.611 372.646 -105.796 -198.559 PRESSAVG: 44369500 74.0127 24.027 -23.6811 24.027 -19.046 -19.7303 -23.6811 -19.7303 -1.43749 GPRESSAVG: 44369500 74.1762 24.0189 -22.8079 23.4842 -22.1586 -17.9442 -24.2238 -21.8837 -0.295749 TIMING: 44369500 CPU: 29169.1, 0.00842707/step Wall: 29169.1, 0.00842707/step, 13.1802 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44369500 1855.4747 10265.1747 6841.9100 83.6677 -67785.6519 -627.2829 0.0000 0.0000 21855.3770 -27511.3308 308.8494 -49366.7078 -27333.0890 309.7014 -45.3862 -10.2279 310812.1442 17.8430 17.2406 LDB: ============= START OF LOAD BALANCING ============== 29174.7 LDB: ============== END OF LOAD BALANCING =============== 29174.7 LDB: =============== DONE WITH MIGRATION ================ 29174.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29175 LDB: Largest compute 754 load 0.043397 is 14.6% of average load 0.297400 LDB: Average compute 0.010238 is 3.4% of average load 0.297400 LDB: TIME 29175 LOAD: AVG 0.2974 MAX 0.318026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29175 LOAD: AVG 0.2974 MAX 0.318026 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29175 LOAD: AVG 0.2974 MAX 0.313359 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29175 LDB: =============== DONE WITH MIGRATION ================ 29175 Info: useSync: 1 useProxySync: 0 PRESSURE: 44370000 -288.126 -274.902 -189.594 -274.902 226.412 -48.9798 -189.594 -48.9798 471.189 GPRESSURE: 44370000 -124.319 -38.3772 -153.981 -149.121 203.953 -60.2222 -226.984 -122.088 378.97 PRESSAVG: 44370000 65.3226 -12.7394 -72.0866 -12.7394 7.88304 35.9926 -72.0866 35.9926 -16.7387 GPRESSAVG: 44370000 63.1571 -12.3409 -69.8675 -15.0079 9.40718 34.7066 -71.3274 35.8501 -18.2 TIMING: 44370000 CPU: 29173.3, 0.00838962/step Wall: 29173.3, 0.00838962/step, 13.1204 hours remaining, 3845.406250 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: 44370000 1855.4424 10414.6119 6867.9729 84.5028 -67682.0775 -613.7796 0.0000 0.0000 21879.1599 -27194.1672 309.1855 -49073.3270 -27028.1279 309.6141 136.4917 152.8681 310287.4939 18.8223 18.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44370000 WRITING COORDINATES TO DCD FILE AT STEP 44370000 WRITING COORDINATES TO RESTART FILE AT STEP 44370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44370500 -281.241 -531.162 74.5861 -531.162 -169.106 333.527 74.5861 333.527 -46.2801 GPRESSURE: 44370500 -388.624 -534.816 95.2302 -647.208 -149.884 187.001 179.633 328.1 77.8749 PRESSAVG: 44370500 35.7804 -28.5373 -65.7549 -28.5373 -53.459 -31.4706 -65.7549 -31.4706 17.1974 GPRESSAVG: 44370500 36.231 -29.6163 -66.9127 -28.2141 -56.6124 -31.8657 -66.2512 -29.1617 16.6485 TIMING: 44370500 CPU: 29177.5, 0.00843786/step Wall: 29177.5, 0.00843786/step, 13.1947 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44370500 1884.4768 10392.0431 6884.1400 79.8435 -67524.3335 -743.7429 0.0000 0.0000 21821.3080 -27206.2650 308.3679 -49027.5730 -27039.0981 310.4396 -165.5424 -153.5445 311763.0807 -0.1604 -1.2443 PRESSURE: 44371000 -196.495 -22.5753 -466.973 -22.5753 -674.53 97.5717 -466.973 97.5717 208.315 GPRESSURE: 44371000 -10.7125 -141.862 -293.768 15.2407 -653.847 155.671 -501.452 217.303 55.3758 PRESSAVG: 44371000 20.0937 -16.3587 -55.6895 -16.3587 -23.3107 -27.7043 -55.6895 -27.7043 28.5024 GPRESSAVG: 44371000 21.7364 -18.5507 -54.6858 -16.1833 -22.7045 -29.4934 -56.2605 -29.3019 27.6232 TIMING: 44371000 CPU: 29181.7, 0.00838176/step Wall: 29181.7, 0.00838176/step, 13.1058 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44371000 1947.4115 10365.1929 6854.7772 78.0991 -67372.3354 -828.6128 0.0000 0.0000 21805.9946 -27149.4728 308.1515 -48955.4674 -26972.1808 310.3694 -220.9033 -203.0611 311554.6440 8.4285 8.8850 PRESSURE: 44371500 -242.21 -263.241 -2.11271 -263.241 493.361 47.8256 -2.11271 47.8256 -440.377 GPRESSURE: 44371500 -56.6218 -187.018 -178.344 -130.499 345.563 79.1576 25.904 14.5405 -424.871 PRESSAVG: 44371500 -45.2456 -56.1434 -27.5531 -56.1434 55.5975 -24.551 -27.5531 -24.551 9.18675 GPRESSAVG: 44371500 -46.494 -57.3483 -28.4266 -54.3137 55.7257 -23.6795 -26.6387 -23.5514 9.60522 TIMING: 44371500 CPU: 29185.9, 0.00843371/step Wall: 29185.9, 0.00843371/step, 13.1859 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44371500 1885.7356 10497.9259 6842.2550 78.2870 -67615.0607 -785.4439 0.0000 0.0000 21988.0221 -27108.2791 310.7238 -49096.3012 -26939.9743 311.0839 -63.0755 -45.3100 311002.8895 6.5129 6.2790 LDB: ============= START OF LOAD BALANCING ============== 29188.2 LDB: ============== END OF LOAD BALANCING =============== 29188.2 LDB: =============== DONE WITH MIGRATION ================ 29188.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29188.5 LDB: Largest compute 754 load 0.044374 is 15.0% of average load 0.296675 LDB: Average compute 0.010213 is 3.4% of average load 0.296675 LDB: TIME 29188.5 LOAD: AVG 0.296675 MAX 0.31956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29188.5 LOAD: AVG 0.296675 MAX 0.31956 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29188.5 LOAD: AVG 0.296675 MAX 0.312745 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29188.5 LDB: =============== DONE WITH MIGRATION ================ 29188.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44372000 -394.289 182.595 177.042 182.595 -383.705 -231.293 177.042 -231.293 -85.8653 GPRESSURE: 44372000 -317.328 82.0328 158.134 253.003 -396.265 -196.552 298.026 -66.2582 -154.631 PRESSAVG: 44372000 15.4886 5.96147 -4.88218 5.96147 -24.2979 -40.7942 -4.88218 -40.7942 -19.9479 GPRESSAVG: 44372000 13.9537 5.50464 -5.46013 5.47041 -23.1194 -39.9684 -4.64544 -39.8846 -20.5232 TIMING: 44372000 CPU: 29190.2, 0.00844278/step Wall: 29190.2, 0.00844278/step, 13.1989 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44372000 1962.6545 10346.5214 6888.1151 77.9223 -67785.2393 -651.5785 0.0000 0.0000 21772.0157 -27389.5888 307.6713 -49161.6045 -27225.8889 311.0980 -287.9532 -289.4082 311530.4428 -9.5857 -9.8963 PRESSURE: 44372500 688.408 -318.987 -232.372 -318.987 -625.808 119.865 -232.372 119.865 -157.557 GPRESSURE: 44372500 609.358 -189.094 -258.78 -212.455 -416.387 389.081 -362.04 -70.942 -202.702 PRESSAVG: 44372500 28.0814 29.3164 9.87262 29.3164 -11.2639 -35.135 9.87262 -35.135 14.6913 GPRESSAVG: 44372500 26.5123 27.7519 11.1593 29.425 -10.9048 -33.1161 9.52595 -37.7416 14.5807 TIMING: 44372500 CPU: 29194.4, 0.00840801/step Wall: 29194.4, 0.00840801/step, 13.1434 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44372500 1881.0783 10292.5143 6809.5446 102.3754 -67530.4647 -734.6403 0.0000 0.0000 21978.6112 -27200.9812 310.5909 -49179.5924 -27022.3614 310.2642 -31.6525 -3.2434 310212.8682 10.5029 10.0627 PRESSURE: 44373000 -137.322 37.1296 497.702 37.1296 -385.31 168.566 497.702 168.566 355.712 GPRESSURE: 44373000 -100.913 107.581 317.077 167.176 -266.33 80.2021 615.799 -31.3874 302.638 PRESSAVG: 44373000 113.072 20.6989 -14.3734 20.6989 -39.1692 3.21633 -14.3734 3.21633 -13.6599 GPRESSAVG: 44373000 113.451 20.7055 -15.9008 21.6306 -37.864 0.552346 -13.6452 3.60393 -12.7153 TIMING: 44373000 CPU: 29198.6, 0.00844508/step Wall: 29198.6, 0.00844508/step, 13.2001 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44373000 1901.1938 10360.6738 6845.9370 81.3843 -67665.1680 -728.1028 0.0000 0.0000 22108.3527 -27095.7292 312.4243 -49204.0819 -26921.7502 311.4221 -55.6399 -21.5348 309734.6751 20.0811 20.9573 LDB: ============= START OF LOAD BALANCING ============== 29201.6 LDB: ============== END OF LOAD BALANCING =============== 29201.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29201.7 LDB: ============= START OF LOAD BALANCING ============== 29202 LDB: Largest compute 754 load 0.042384 is 14.3% of average load 0.297433 LDB: Average compute 0.010229 is 3.4% of average load 0.297433 LDB: TIME 29202 LOAD: AVG 0.297433 MAX 0.321447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29202 LOAD: AVG 0.297433 MAX 0.321447 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29202 LOAD: AVG 0.297433 MAX 0.313541 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29202 LDB: =============== DONE WITH MIGRATION ================ 29202 Info: useSync: 1 useProxySync: 0 PRESSURE: 44373500 -480.633 111.78 -110.909 111.78 -219.903 -317.592 -110.909 -317.592 -537.087 GPRESSURE: 44373500 -510.479 163.315 -123.568 -147.862 -172.114 -345.973 -120.013 -381.926 -538.683 PRESSAVG: 44373500 8.2394 17.2948 31.4993 17.2948 7.31921 -25.2827 31.4993 -25.2827 16.2702 GPRESSAVG: 44373500 6.64784 17.7267 30.4932 15.9702 5.39143 -25.1363 33.255 -23.9102 18.348 TIMING: 44373500 CPU: 29202.8, 0.00838287/step Wall: 29202.8, 0.00838287/step, 13.1017 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44373500 1876.3094 10336.5648 6900.6036 75.9969 -67586.2981 -718.2958 0.0000 0.0000 21846.8473 -27268.2719 308.7288 -49115.1192 -27093.4919 310.1167 -412.5408 -407.0919 311970.1626 10.6096 10.1291 PRESSURE: 44374000 -527.036 0.221027 -46.3734 0.221027 -105.676 -268.735 -46.3734 -268.735 113.7 GPRESSURE: 44374000 -354.663 137.958 -57.6831 -97.0889 -130.868 -375.8 -42.7929 -309.256 7.92454 PRESSAVG: 44374000 -19.6375 2.44952 40.6792 2.44952 81.0923 -6.34279 40.6792 -6.34279 -24.257 GPRESSAVG: 44374000 -19.264 0.697904 40.9098 3.62068 81.3849 -6.24016 41.4172 -7.06148 -23.8389 TIMING: 44374000 CPU: 29207, 0.00835819/step Wall: 29207, 0.00835819/step, 13.062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44374000 1853.8676 10250.6499 6810.9870 75.4391 -67674.3652 -671.0166 0.0000 0.0000 21844.6502 -27509.7880 308.6978 -49354.4382 -27325.4168 309.1407 -173.0043 -159.2023 311653.2974 12.3993 12.7606 PRESSURE: 44374500 -78.6581 62.8569 -41.7517 62.8569 76.2752 -39.3904 -41.7517 -39.3904 441.297 GPRESSURE: 44374500 -120.05 38.4338 49.6088 64.1721 52.4589 -123.45 -215.229 34.2835 558.726 PRESSAVG: 44374500 3.11645 26.5675 17.4945 26.5675 -8.5512 28.3247 17.4945 28.3247 -16.5216 GPRESSAVG: 44374500 0.834171 26.5369 19.4463 27.9959 -7.35055 27.8276 19.1544 25.1472 -14.2881 TIMING: 44374500 CPU: 29211.1, 0.00835361/step Wall: 29211.1, 0.00835361/step, 13.0537 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44374500 1844.0560 10293.0208 6823.9895 86.6172 -67738.3435 -639.7502 0.0000 0.0000 22096.8124 -27233.5979 312.2612 -49330.4103 -27056.5011 309.5333 146.3046 163.7116 310755.1658 -7.3188 -6.9348 LDB: ============= START OF LOAD BALANCING ============== 29215 LDB: ============== END OF LOAD BALANCING =============== 29215 LDB: =============== DONE WITH MIGRATION ================ 29215 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29215.4 LDB: Largest compute 952 load 0.040977 is 13.8% of average load 0.296900 LDB: Average compute 0.010199 is 3.4% of average load 0.296900 LDB: TIME 29215.4 LOAD: AVG 0.2969 MAX 0.322917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29215.4 LOAD: AVG 0.2969 MAX 0.322917 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29215.4 LOAD: AVG 0.2969 MAX 0.31308 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29215.4 LDB: =============== DONE WITH MIGRATION ================ 29215.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44375000 WRITING COORDINATES TO RESTART FILE AT STEP 44375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44375000 101.519 -365.262 57.0604 -365.262 254.426 278.895 57.0604 278.895 623.023 GPRESSURE: 44375000 232.648 -369.502 93.0497 -251.54 187.681 249.256 -69.5206 79.2547 634.41 PRESSAVG: 44375000 106.695 -70.8883 -16.9215 -70.8883 -48.5193 9.20285 -16.9215 9.20285 -15.6032 GPRESSAVG: 44375000 106.317 -71.6967 -16.1926 -69.494 -50.3791 7.47571 -17.086 9.13211 -15.3562 TIMING: 44375000 CPU: 29215.4, 0.00845284/step Wall: 29215.4, 0.00845284/step, 13.2076 hours remaining, 3845.406250 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: 44375000 1866.5332 10404.1638 6822.2562 94.5798 -67535.4397 -630.7651 0.0000 0.0000 21887.5583 -27091.1135 309.3041 -48978.6718 -26935.0959 311.1299 326.3229 351.5795 312290.3471 14.1909 13.5272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44375000 PRESSURE: 44375500 326.005 -57.4973 25.8522 -57.4973 612.856 -10.1762 25.8522 -10.1762 -245.121 GPRESSURE: 44375500 243.185 -44.5767 -3.39972 -235.456 640.489 -8.15769 97.6334 45.848 -174.051 PRESSAVG: 44375500 7.62198 41.5809 37.5645 41.5809 -33.9362 -9.91108 37.5645 -9.91108 29.7563 GPRESSAVG: 44375500 4.96901 43.0854 37.9809 41.1953 -33.9135 -9.69814 38.7708 -9.07642 29.5198 TIMING: 44375500 CPU: 29219.5, 0.0083852/step Wall: 29219.5, 0.0083852/step, 13.1007 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44375500 1887.6086 10323.5435 6860.4164 83.8047 -67973.5293 -550.8407 0.0000 0.0000 21949.6685 -27419.3283 310.1818 -49368.9968 -27247.1028 309.4724 231.2467 236.5411 310014.0166 1.1474 0.1918 PRESSURE: 44376000 -28.9883 -592.234 -0.439273 -592.234 184.734 336.248 -0.439273 336.248 594.111 GPRESSURE: 44376000 -7.31916 -495.25 -173.57 -412.559 277.433 331.604 157.752 389.505 513.941 PRESSAVG: 44376000 -31.4627 68.7676 -5.54669 68.7676 3.5308 -56.7511 -5.54669 -56.7511 -23.9171 GPRESSAVG: 44376000 -33.5116 66.9024 -7.76903 70.2128 5.30264 -55.0826 -7.10136 -57.9448 -24.3905 TIMING: 44376000 CPU: 29223.8, 0.00841941/step Wall: 29223.8, 0.00841941/step, 13.153 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44376000 1885.8576 10397.6164 6892.9257 86.8148 -67948.7439 -564.2879 0.0000 0.0000 21776.3825 -27473.4349 307.7331 -49249.8174 -27301.3835 308.9137 249.9522 261.3517 311164.1236 -17.2830 -17.5332 LDB: ============= START OF LOAD BALANCING ============== 29228.5 LDB: ============== END OF LOAD BALANCING =============== 29228.5 LDB: =============== DONE WITH MIGRATION ================ 29228.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29228.8 LDB: Largest compute 144 load 0.040447 is 13.7% of average load 0.296209 LDB: Average compute 0.010198 is 3.4% of average load 0.296209 LDB: TIME 29228.8 LOAD: AVG 0.296209 MAX 0.317618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29228.8 LOAD: AVG 0.296209 MAX 0.317618 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29228.8 LOAD: AVG 0.296209 MAX 0.312018 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29228.8 LDB: =============== DONE WITH MIGRATION ================ 29228.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44376500 291.389 -60.9295 81.8814 -60.9295 6.18716 102.034 81.8814 102.034 370.905 GPRESSURE: 44376500 261.011 -11.9852 154.238 42.9301 165.588 -60.8815 83.9222 45.6233 310.85 PRESSAVG: 44376500 68.0917 60.4315 -1.38126 60.4315 -2.12555 58.7535 -1.38126 58.7535 14.0617 GPRESSAVG: 44376500 69.6287 60.2506 -0.671068 59.3373 -2.61932 56.9214 -0.684876 58.5321 14.0619 TIMING: 44376500 CPU: 29227.9, 0.00837828/step Wall: 29227.9, 0.00837828/step, 13.0876 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44376500 1870.5537 10302.0603 6873.3408 89.7901 -67682.8022 -636.4962 0.0000 0.0000 21739.9907 -27443.5630 307.2188 -49183.5537 -27272.6636 308.9162 222.8271 245.8164 310610.1209 26.6759 27.0238 PRESSURE: 44377000 -19.6543 -144.827 440.501 -144.827 75.0779 -68.9746 440.501 -68.9746 15.1735 GPRESSURE: 44377000 -7.03774 -7.84757 615.014 -167.987 41.8829 -110.642 323.294 31.6084 143.492 PRESSAVG: 44377000 98.8518 -7.3791 0.197479 -7.3791 -2.08852 -8.34477 0.197479 -8.34477 -28.2596 GPRESSAVG: 44377000 99.0746 -9.73225 -0.806102 -9.22601 -2.42308 -7.12189 -0.74438 -6.79723 -28.5538 TIMING: 44377000 CPU: 29232.1, 0.00836763/step Wall: 29232.1, 0.00836763/step, 13.0698 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44377000 1907.2619 10283.3064 6873.4643 85.2728 -67895.7046 -518.8194 0.0000 0.0000 21899.5714 -27365.6472 309.4739 -49265.2186 -27203.2964 308.6686 23.5324 59.4458 309958.2158 22.8346 22.6992 PRESSURE: 44377500 -233.104 -197.54 -24.2621 -197.54 87.1794 -390.387 -24.2621 -390.387 -346.883 GPRESSURE: 44377500 -204.594 -252.839 -12.4044 -72.7444 248.577 -322.075 -25.4731 -428.457 -471.9 PRESSAVG: 44377500 5.34039 -39.103 -7.98811 -39.103 49.3433 -27.5528 -7.98811 -27.5528 -6.26856 GPRESSAVG: 44377500 2.51877 -39.8975 -7.88295 -37.2199 50.8789 -29.1581 -8.18724 -25.7677 -5.60042 TIMING: 44377500 CPU: 29236.3, 0.00839991/step Wall: 29236.3, 0.00839991/step, 13.119 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44377500 1854.8181 10347.3240 6930.6139 78.8484 -67737.1652 -565.5663 0.0000 0.0000 21811.6409 -27279.4861 308.2313 -49091.1270 -27116.6774 309.0814 -164.2691 -142.6391 311113.9225 16.1384 15.9324 LDB: ============= START OF LOAD BALANCING ============== 29241.9 LDB: ============== END OF LOAD BALANCING =============== 29241.9 LDB: =============== DONE WITH MIGRATION ================ 29241.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29242.3 LDB: Largest compute 754 load 0.039820 is 13.4% of average load 0.297421 LDB: Average compute 0.010224 is 3.4% of average load 0.297421 LDB: TIME 29242.3 LOAD: AVG 0.297421 MAX 0.319957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29242.3 LOAD: AVG 0.297421 MAX 0.319957 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29242.3 LOAD: AVG 0.297421 MAX 0.312991 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29242.3 LDB: =============== DONE WITH MIGRATION ================ 29242.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44378000 324.127 40.451 -110.063 40.451 83.9004 -408.397 -110.063 -408.397 -279.897 GPRESSURE: 44378000 210.388 98.591 -68.5307 92.4993 252.916 -244.721 52.4737 -435.479 -218.963 PRESSAVG: 44378000 -21.7476 9.80968 57.7969 9.80968 -40.7304 -106.605 57.7969 -106.605 14.917 GPRESSAVG: 44378000 -20.2294 10.8693 57.7541 7.57419 -41.2838 -105.146 57.9114 -106.808 14.0034 TIMING: 44378000 CPU: 29240.6, 0.00844628/step Wall: 29240.6, 0.00844627/step, 13.1903 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44378000 1889.0157 10356.8774 6831.2309 85.4739 -67733.5703 -569.7545 0.0000 0.0000 21716.6410 -27424.0861 306.8888 -49140.7271 -27255.1598 309.5784 42.7103 81.4470 311336.3722 -15.8537 -15.8366 PRESSURE: 44378500 62.219 468.419 -204.18 468.419 -290.44 -60.9991 -204.18 -60.9991 226.332 GPRESSURE: 44378500 108.724 425.607 -251.922 347.943 -207.121 248.366 -348.798 -15.5994 132.732 PRESSAVG: 44378500 -66.6278 -14.7296 -2.50219 -14.7296 68.4192 -58.2293 -2.50219 -58.2293 7.50685 GPRESSAVG: 44378500 -62.7527 -14.9652 -1.15622 -14.7081 65.1905 -59.124 -2.72527 -59.7961 9.1062 TIMING: 44378500 CPU: 29244.7, 0.00838796/step Wall: 29244.7, 0.00838796/step, 13.098 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44378500 1822.2815 10367.6687 6850.1860 84.2250 -68026.7417 -386.0953 0.0000 0.0000 21891.5086 -27396.9673 309.3600 -49288.4759 -27223.6713 309.6430 -0.6297 11.4449 311199.3935 3.0994 3.8480 PRESSURE: 44379000 -40.2371 -597.104 72.133 -597.104 -119.606 98.9037 72.133 98.9037 -832.168 GPRESSURE: 44379000 -117.865 -438.296 80.6748 -626.601 -48.1339 179.489 88.2195 -147.128 -740.353 PRESSAVG: 44379000 -36.9927 -27.8926 -48.9252 -27.8926 -28.0926 -104.586 -48.9252 -104.586 -13.5248 GPRESSAVG: 44379000 -38.354 -29.377 -49.1918 -27.5199 -26.2414 -104.311 -46.3742 -102.47 -13.7918 TIMING: 44379000 CPU: 29248.9, 0.0083971/step Wall: 29248.9, 0.0083971/step, 13.1111 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44379000 1902.6352 10418.8954 6867.4084 85.2121 -67926.4036 -464.2957 0.0000 0.0000 21957.7543 -27158.7938 310.2961 -49116.5482 -26992.1218 310.0753 -330.6705 -302.1174 312105.5822 -26.2034 -26.1291 PRESSURE: 44379500 662.438 -600.479 124.786 -600.479 250.903 396.84 124.786 396.84 277.555 GPRESSURE: 44379500 731.554 -591.44 18.2455 -456.757 314.551 459.025 -8.72434 360.072 206.997 PRESSAVG: 44379500 -68.6942 -38.2849 -36.6685 -38.2849 53.8597 29.4048 -36.6685 29.4048 31.5989 GPRESSAVG: 44379500 -69.7458 -36.6596 -37.0661 -39.5058 52.8736 28.3495 -38.7253 30.0497 32.5839 TIMING: 44379500 CPU: 29253.2, 0.00841196/step Wall: 29253.2, 0.00841196/step, 13.1332 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44379500 1865.8874 10307.2556 6892.9160 84.2334 -67884.7056 -361.8818 0.0000 0.0000 21949.3495 -27146.9456 310.1773 -49096.2950 -26980.7706 310.5230 396.9654 417.7007 311144.0901 5.5881 5.2373 LDB: ============= START OF LOAD BALANCING ============== 29255.4 LDB: ============== END OF LOAD BALANCING =============== 29255.4 LDB: =============== DONE WITH MIGRATION ================ 29255.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29255.7 LDB: Largest compute 2954 load 0.040971 is 13.8% of average load 0.296129 LDB: Average compute 0.010191 is 3.4% of average load 0.296129 LDB: TIME 29255.7 LOAD: AVG 0.296129 MAX 0.320512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29255.7 LOAD: AVG 0.296129 MAX 0.320512 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29255.7 LOAD: AVG 0.296129 MAX 0.312289 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29255.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29255.7 WRITING COORDINATES TO DCD FILE AT STEP 44380000 WRITING COORDINATES TO RESTART FILE AT STEP 44380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44380000 -267.035 165.107 -355.432 165.107 -601.96 -121.335 -355.432 -121.335 -132.389 GPRESSURE: 44380000 -295.784 -84.7068 -213.423 147.409 -442.371 50.8714 -414.258 -77.0082 -219.321 PRESSAVG: 44380000 5.52738 -16.0737 36.8623 -16.0737 -36.8664 -9.99979 36.8623 -9.99979 -20.2179 GPRESSAVG: 44380000 6.17052 -18.3141 37.8424 -16.5403 -36.6582 -10.3469 37.3167 -10.7191 -20.4968 TIMING: 44380000 CPU: 29257.4, 0.00842549/step Wall: 29257.4, 0.00842549/step, 13.1531 hours remaining, 3845.406250 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: 44380000 1854.9435 10309.3139 6894.8122 86.3001 -67841.0659 -460.0391 0.0000 0.0000 21996.1596 -27159.5757 310.8388 -49155.7353 -26979.3823 310.1345 -333.7945 -319.1587 312767.0820 -17.1856 -16.9948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44380000 PRESSURE: 44380500 -23.4176 -213.987 407.559 -213.987 371.622 171.494 407.559 171.494 -258.66 GPRESSURE: 44380500 -169.78 -322.824 353.056 -261.229 376.501 155.91 321.079 222.531 -48.7147 PRESSAVG: 44380500 -73.2811 -4.52283 -42.172 -4.52283 2.52597 -7.48103 -42.172 -7.48103 14.0677 GPRESSAVG: 44380500 -73.6287 -4.1448 -40.7381 -2.55031 2.49573 -7.93772 -42.8024 -5.44326 15.4146 TIMING: 44380500 CPU: 29261.5, 0.00833303/step Wall: 29261.5, 0.00833302/step, 13.0076 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44380500 1844.0087 10253.5201 6805.0160 77.7879 -67653.8830 -612.0182 0.0000 0.0000 21848.5239 -27437.0446 308.7525 -49285.5685 -27269.2002 309.9016 29.8480 52.6689 312327.7443 -18.8958 -18.5728 PRESSURE: 44381000 -142.474 3.43493 -86.014 3.43493 438.338 39.1317 -86.014 39.1317 -163.347 GPRESSURE: 44381000 -130.045 -22.1555 -0.942492 38.0531 356.237 16.9694 -202.627 71.3716 -127.108 PRESSAVG: 44381000 -26.2682 -32.752 -10.8423 -32.752 -14.0566 9.22704 -10.8423 9.22704 28.4993 GPRESSAVG: 44381000 -27.1675 -35.0321 -12.3825 -33.7614 -15.202 9.38391 -8.52593 9.82642 29.4914 TIMING: 44381000 CPU: 29265.7, 0.00827163/step Wall: 29265.7, 0.00827163/step, 12.9106 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44381000 1848.5474 10366.8219 6897.8909 106.8456 -67827.8062 -425.7600 0.0000 0.0000 21947.2088 -27086.2514 310.1471 -49033.4602 -26919.0188 308.8576 44.1722 33.0279 312095.3007 -3.9418 -4.2927 LDB: ============= START OF LOAD BALANCING ============== 29268.7 LDB: ============== END OF LOAD BALANCING =============== 29268.7 LDB: =============== DONE WITH MIGRATION ================ 29268.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29269.1 LDB: Largest compute 952 load 0.041107 is 13.8% of average load 0.296895 LDB: Average compute 0.010202 is 3.4% of average load 0.296895 LDB: TIME 29269.1 LOAD: AVG 0.296895 MAX 0.324247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29269.1 LOAD: AVG 0.296895 MAX 0.324247 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29269.1 LOAD: AVG 0.296895 MAX 0.313048 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29269.1 LDB: =============== DONE WITH MIGRATION ================ 29269.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44381500 -778.344 255.787 18.5075 255.787 -615.547 -162.048 18.5075 -162.048 -699.524 GPRESSURE: 44381500 -718.897 255.298 46.3899 81.6182 -624.847 -110.108 -24.5304 -18.3838 -710.517 PRESSAVG: 44381500 25.1292 -90.7759 49.7046 -90.7759 54.2371 6.3374 49.7046 6.3374 1.81654 GPRESSAVG: 44381500 25.4448 -91.2668 49.3491 -89.9624 55.2579 6.75545 49.9716 6.6144 1.36609 TIMING: 44381500 CPU: 29269.9, 0.00839439/step Wall: 29269.9, 0.00839439/step, 13.1011 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44381500 1972.5513 10220.6193 6914.1242 86.1634 -67461.5529 -800.5425 0.0000 0.0000 21988.9854 -27079.6517 310.7375 -49068.6371 -26911.8305 310.9241 -697.8049 -684.7537 312683.9046 27.0609 27.3562 PRESSURE: 44382000 -127.071 -34.6976 202.803 -34.6976 62.8969 -46.1265 202.803 -46.1265 -362.952 GPRESSURE: 44382000 34.5915 70.0507 92.0536 -56.2592 68.4907 -1.61226 190.815 203.598 -471.392 PRESSAVG: 44382000 29.5485 -8.04855 -34.1039 -8.04855 16.7297 -35.8553 -34.1039 -35.8553 -19.0564 GPRESSAVG: 44382000 29.0333 -6.72357 -33.002 -10.3759 15.7978 -36.6318 -35.3199 -36.3537 -19.5149 TIMING: 44382000 CPU: 29274, 0.00835464/step Wall: 29274, 0.00835464/step, 13.0379 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44382000 1852.9569 10323.3608 6879.6196 75.6104 -67976.6286 -401.2523 0.0000 0.0000 22021.5092 -27224.8240 311.1971 -49246.3333 -27057.3652 311.1442 -142.3755 -122.7701 312448.4188 9.0739 8.4387 PRESSURE: 44382500 21.2989 128.47 84.8668 128.47 567.406 153.675 84.8668 153.675 205.666 GPRESSURE: 44382500 184.196 -3.98461 138.843 224.998 432.411 -18.573 -19.6739 50.0233 248.658 PRESSAVG: 44382500 -31.5521 6.58199 30.2655 6.58199 22.4464 63.7373 30.2655 63.7373 -26.96 GPRESSAVG: 44382500 -30.9054 6.47584 31.9015 5.91147 23.2713 62.2815 31.4173 63.7844 -27.5903 TIMING: 44382500 CPU: 29278.2, 0.00835996/step Wall: 29278.2, 0.00835996/step, 13.045 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44382500 1846.6661 10353.8613 6876.6924 75.8208 -67964.3099 -484.7701 0.0000 0.0000 21832.6571 -27463.3822 308.5283 -49296.0393 -27290.1534 310.1064 264.7906 288.4215 311460.8453 -12.0219 -11.7415 LDB: ============= START OF LOAD BALANCING ============== 29282.1 LDB: ============== END OF LOAD BALANCING =============== 29282.1 LDB: =============== DONE WITH MIGRATION ================ 29282.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29282.5 LDB: Largest compute 952 load 0.041997 is 14.1% of average load 0.297083 LDB: Average compute 0.010207 is 3.4% of average load 0.297083 LDB: TIME 29282.5 LOAD: AVG 0.297083 MAX 0.3247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29282.5 LOAD: AVG 0.297083 MAX 0.3247 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29282.5 LOAD: AVG 0.297083 MAX 0.312658 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29282.5 LDB: =============== DONE WITH MIGRATION ================ 29282.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44383000 -687.681 123.765 -263.387 123.765 -39.6851 338.699 -263.387 338.699 453.019 GPRESSURE: 44383000 -766.476 -145.06 -200.71 -22.071 38.9191 186.101 -292.898 331.638 440.265 PRESSAVG: 44383000 6.56865 -12.7817 21.6654 -12.7817 -13.241 15.2752 21.6654 15.2752 16.324 GPRESSAVG: 44383000 6.00572 -12.6447 21.6397 -11.697 -13.7358 14.8304 22.0813 13.616 16.5192 TIMING: 44383000 CPU: 29282.4, 0.00843492/step Wall: 29282.4, 0.00843492/step, 13.1608 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44383000 1840.6971 10345.0934 6882.7693 81.7886 -67807.5818 -614.2379 0.0000 0.0000 21821.8551 -27449.6161 308.3757 -49271.4711 -27284.9668 309.0239 -91.4490 -95.7639 311676.4784 3.2172 2.9297 PRESSURE: 44383500 -416.628 -121.6 -230.495 -121.6 -807.344 -117.135 -230.495 -117.135 -622.862 GPRESSURE: 44383500 -415.769 -44.0239 -88.9088 -142.215 -788.275 -21.2283 -64.5476 -123.749 -570.128 PRESSAVG: 44383500 -47.6162 -24.1032 37.0239 -24.1032 4.94212 -11.9957 37.0239 -11.9957 -11.4595 GPRESSAVG: 44383500 -48.2227 -22.2505 36.1711 -21.3366 5.97398 -11.0829 38.8686 -12.4822 -12.59 TIMING: 44383500 CPU: 29286.6, 0.00835401/step Wall: 29286.6, 0.00835401/step, 13.0334 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44383500 1932.5723 10341.2834 6875.4229 93.9461 -67396.3984 -821.2495 0.0000 0.0000 21739.5435 -27234.8798 307.2125 -48974.4232 -27065.4682 310.0198 -615.6111 -591.3907 311974.5470 -18.0445 -18.2796 PRESSURE: 44384000 103.611 21.0385 216.731 21.0385 530.102 28.9212 216.731 28.9212 -142.327 GPRESSURE: 44384000 53.9048 233.782 28.6356 -4.06591 574.329 122.194 132.942 -103.511 -90.8043 PRESSAVG: 44384000 -53.5613 14.6459 54.8547 14.6459 31.6837 -8.40399 54.8547 -8.40399 -5.20536 GPRESSAVG: 44384000 -55.5543 16.3798 54.7818 11.3578 32.0378 -9.50885 54.6576 -7.12858 -4.07346 TIMING: 44384000 CPU: 29290.8, 0.00839716/step Wall: 29290.8, 0.00839716/step, 13.0996 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44384000 1847.9255 10269.8191 6867.2421 102.7375 -67785.5327 -536.5920 0.0000 0.0000 21755.0322 -27479.3683 307.4313 -49234.4005 -27311.4832 308.6075 163.7950 179.1433 311050.5400 -9.0276 -9.1967 LDB: ============= START OF LOAD BALANCING ============== 29295.6 LDB: ============== END OF LOAD BALANCING =============== 29295.6 LDB: =============== DONE WITH MIGRATION ================ 29295.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29295.9 LDB: Largest compute 754 load 0.039515 is 13.3% of average load 0.296259 LDB: Average compute 0.010167 is 3.4% of average load 0.296259 LDB: TIME 29295.9 LOAD: AVG 0.296259 MAX 0.321545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29295.9 LOAD: AVG 0.296259 MAX 0.321545 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29295.9 LOAD: AVG 0.296259 MAX 0.311743 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29295.9 LDB: =============== DONE WITH MIGRATION ================ 29295.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44384500 37.3393 -346.006 -215.574 -346.006 -477.956 7.15298 -215.574 7.15298 -355.212 GPRESSURE: 44384500 -149.726 -409.254 -66.531 -338.745 -309.885 38.3002 -352.429 -25.5348 -300.275 PRESSAVG: 44384500 -74.5285 56.7662 -37.2702 56.7662 95.7595 1.49073 -37.2702 1.49073 17.2588 GPRESSAVG: 44384500 -74.1465 56.913 -37.1026 57.0698 96.7236 4.61646 -39.217 1.20659 16.5277 TIMING: 44384500 CPU: 29295, 0.00839668/step Wall: 29295, 0.00839668/step, 13.0977 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44384500 1881.5583 10367.4261 6818.4496 89.4269 -67919.4822 -490.2136 0.0000 0.0000 22031.7468 -27221.0882 311.3417 -49252.8349 -27046.7292 309.2330 -265.2761 -253.2954 311124.1858 12.8299 13.0350 WRITING COORDINATES TO DCD FILE AT STEP 44385000 WRITING COORDINATES TO RESTART FILE AT STEP 44385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44385000 -84.3251 -166.743 22.3831 -166.743 7.05154 -128.177 22.3831 -128.177 77.448 GPRESSURE: 44385000 -22.034 -14.3119 70.59 -7.83676 -46.0906 55.017 -100.442 -324.916 41.1844 PRESSAVG: 44385000 -67.0005 7.39611 25.7674 7.39611 90.6106 26.4494 25.7674 26.4494 -2.17465 GPRESSAVG: 44385000 -67.0792 5.60004 25.0967 8.70502 90.4683 27.7265 28.6347 25.5019 -3.92684 TIMING: 44385000 CPU: 29299.2, 0.00841648/step Wall: 29299.2, 0.00841648/step, 13.1274 hours remaining, 3845.406250 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: 44385000 1897.5425 10346.6302 6908.6219 77.4739 -67539.6419 -577.5891 0.0000 0.0000 22029.0190 -26857.9434 311.3032 -48886.9624 -26684.2837 311.6795 0.0582 -8.9801 312845.5826 7.1452 6.4874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44385000 PRESSURE: 44385500 -143.03 -51.051 218.07 -51.051 531.362 -127.555 218.07 -127.555 -507.033 GPRESSURE: 44385500 -167.642 -83.0964 99.0751 -39.8651 510.398 -77.8253 215.765 -34.9048 -368.209 PRESSAVG: 44385500 -15.7401 14.2689 -84.1492 14.2689 12.5478 -65.8316 -84.1492 -65.8316 6.97515 GPRESSAVG: 44385500 -14.9931 12.9476 -85.1722 13.7796 11.8903 -66.2345 -83.6747 -65.3948 8.97386 TIMING: 44385500 CPU: 29303.4, 0.00844367/step Wall: 29303.4, 0.00844367/step, 13.1686 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44385500 1903.6569 10388.7120 6938.6181 75.6279 -67717.0996 -527.1060 0.0000 0.0000 21911.0831 -27026.5075 309.6366 -48937.5906 -26855.6768 311.5731 -39.5668 -8.4842 312447.8268 1.2610 1.9570 LDB: ============= START OF LOAD BALANCING ============== 29309.1 LDB: ============== END OF LOAD BALANCING =============== 29309.1 LDB: =============== DONE WITH MIGRATION ================ 29309.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29309.4 LDB: Largest compute 134 load 0.040120 is 13.5% of average load 0.296767 LDB: Average compute 0.010187 is 3.4% of average load 0.296767 LDB: TIME 29309.4 LOAD: AVG 0.296767 MAX 0.321696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29309.4 LOAD: AVG 0.296767 MAX 0.321696 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29309.4 LOAD: AVG 0.296767 MAX 0.312983 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29309.4 LDB: =============== DONE WITH MIGRATION ================ 29309.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44386000 229.222 -80.2117 121.603 -80.2117 50.6527 5.49189 121.603 5.49189 -351.316 GPRESSURE: 44386000 103.095 -2.3466 65.8676 222.659 85.5615 131.268 105.982 -151.131 -182.494 PRESSAVG: 44386000 -4.27623 35.5252 -47.0005 35.5252 6.05778 15.2838 -47.0005 15.2838 -4.84962 GPRESSAVG: 44386000 -4.72855 35.7257 -46.7121 37.5183 6.74928 13.8421 -48.3454 14.4238 -5.52678 TIMING: 44386000 CPU: 29307.7, 0.00848519/step Wall: 29307.7, 0.00848519/step, 13.2322 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44386000 1850.6968 10279.9600 6919.4806 103.0576 -67593.9322 -585.1930 0.0000 0.0000 22050.3078 -26975.6223 311.6040 -49025.9302 -26798.7269 310.6790 -23.8138 2.0542 311502.0252 -1.0227 -1.1687 PRESSURE: 44386500 -287.931 468.155 -3.1789 468.155 10.4627 96.129 -3.1789 96.129 -317.507 GPRESSURE: 44386500 -183.126 303.839 43.717 287.883 90.842 58.545 146.012 120.99 -476.275 PRESSAVG: 44386500 -74.1933 23.4495 -76.8658 23.4495 39.8136 11.0383 -76.8658 11.0383 -2.92674 GPRESSAVG: 44386500 -73.3209 26.7367 -74.6592 21.6156 38.2898 10.8195 -77.4693 11.0294 -4.3979 TIMING: 44386500 CPU: 29311.8, 0.00832999/step Wall: 29311.8, 0.00832999/step, 12.989 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44386500 1873.8506 10195.4970 6894.5846 94.4147 -67733.0704 -641.1446 0.0000 0.0000 21984.6403 -27331.2277 310.6761 -49315.8680 -27163.2911 309.6959 -198.3251 -189.5194 313041.3865 -12.4355 -13.1430 PRESSURE: 44387000 567.352 58.1927 46.0346 58.1927 459.392 -174.963 46.0346 -174.963 473.806 GPRESSURE: 44387000 427.44 95.3887 -180.338 20.3791 450.898 2.99077 15.9283 -147.201 608.845 PRESSAVG: 44387000 54.4822 14.932 -15.6849 14.932 -33.5222 -18.7403 -15.6849 -18.7403 23.8467 GPRESSAVG: 44387000 52.0637 16.6126 -13.6861 17.2912 -33.7315 -17.5879 -15.7379 -18.879 25.3469 TIMING: 44387000 CPU: 29316.1, 0.00841699/step Wall: 29316.1, 0.00841699/step, 13.1235 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44387000 1890.0089 10289.3204 6898.3226 86.7416 -67926.4906 -543.7931 0.0000 0.0000 21911.1478 -27394.7424 309.6375 -49305.8902 -27227.7641 309.1902 500.1834 495.7278 310745.7625 14.9355 14.5597 PRESSURE: 44387500 523.888 -371.135 3.24236 -371.135 -225.71 62.7352 3.24236 62.7352 -21.6437 GPRESSURE: 44387500 502.854 -355.79 -63.0809 -339.909 -180.084 -7.02697 31.6503 -50.4262 20.1744 PRESSAVG: 44387500 68.099 29.754 -78.9433 29.754 -1.05641 -50.5128 -78.9433 -50.5128 7.46303 GPRESSAVG: 44387500 69.4808 27.7959 -80.6039 29.4881 -0.744091 -51.4204 -77.0425 -50.0095 6.06274 TIMING: 44387500 CPU: 29320.2, 0.00837474/step Wall: 29320.2, 0.00837474/step, 13.0564 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44387500 1856.3488 10339.6869 6854.3097 94.8785 -67869.5390 -422.1310 0.0000 0.0000 21947.5736 -27198.8725 310.1522 -49146.4461 -27028.7252 309.5107 92.1778 114.3148 312464.5439 24.8352 24.9331 LDB: ============= START OF LOAD BALANCING ============== 29322.5 LDB: ============== END OF LOAD BALANCING =============== 29322.5 LDB: =============== DONE WITH MIGRATION ================ 29322.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29322.8 LDB: Largest compute 2942 load 0.041262 is 13.9% of average load 0.296333 LDB: Average compute 0.010177 is 3.4% of average load 0.296333 LDB: TIME 29322.8 LOAD: AVG 0.296333 MAX 0.315668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29322.8 LOAD: AVG 0.296333 MAX 0.315668 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29322.8 LOAD: AVG 0.296333 MAX 0.312438 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29322.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29322.8 PRESSURE: 44388000 -443.2 -494.107 -132.631 -494.107 73.3177 248.63 -132.631 248.63 -704.013 GPRESSURE: 44388000 -389.315 -510.189 -145.5 -378.117 25.356 157.195 -16.9855 102.938 -627.019 PRESSAVG: 44388000 60.9491 -19.7698 -29.4063 -19.7698 32.2121 -18.7497 -29.4063 -18.7497 -13.9837 GPRESSAVG: 44388000 62.0874 -20.2189 -28.1047 -20.486 32.9442 -17.7295 -31.812 -18.2741 -13.0261 TIMING: 44388000 CPU: 29324.4, 0.00840364/step Wall: 29324.4, 0.00840364/step, 13.1003 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44388000 1859.1223 10299.1046 6894.7453 85.2240 -67823.5203 -657.2556 0.0000 0.0000 21978.0705 -27364.5091 310.5832 -49342.5796 -27194.8704 310.0756 -357.9651 -330.3261 311774.9088 26.3925 27.3351 PRESSURE: 44388500 -168.06 133.019 13.3647 133.019 -345.552 -116.182 13.3647 -116.182 -335.871 GPRESSURE: 44388500 -146.644 155.007 184.697 -37.5637 -232.757 -368.239 18.8846 -107.436 -404.674 PRESSAVG: 44388500 11.0241 -31.5576 34.5202 -31.5576 -3.39491 -22.5933 34.5202 -22.5933 1.18449 GPRESSAVG: 44388500 12.4852 -29.7236 31.86 -30.8288 -4.2094 -22.1375 35.3265 -21.6094 3.20244 TIMING: 44388500 CPU: 29328.7, 0.00841845/step Wall: 29328.7, 0.00841845/step, 13.1223 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44388500 1892.1776 10305.4190 6870.2463 78.0460 -67779.4331 -590.6691 0.0000 0.0000 21901.2995 -27322.9137 309.4983 -49224.2132 -27155.4661 309.3776 -283.1609 -261.3581 311993.5555 2.9379 3.8261 PRESSURE: 44389000 -63.2733 213.685 -271.357 213.685 -90.0566 253.909 -271.357 253.909 557.278 GPRESSURE: 44389000 82.2282 53.9847 -258.838 31.6138 -24.5047 206.552 -229.562 222.767 411.616 PRESSAVG: 44389000 41.1568 -26.4458 23.0137 -26.4458 -22.2234 38.8793 23.0137 38.8793 9.09559 GPRESSAVG: 44389000 44.2345 -26.7738 26.2736 -26.2329 -20.7052 38.0554 24.0096 39.3836 7.78245 TIMING: 44389000 CPU: 29332.8, 0.00833993/step Wall: 29332.8, 0.00833993/step, 12.9987 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44389000 1843.5591 10326.6207 6838.8235 83.2120 -67700.4754 -572.6031 0.0000 0.0000 21810.7259 -27370.1373 308.2184 -49180.8632 -27202.4427 309.9964 134.6492 156.4467 311486.3156 9.3430 10.4373 LDB: ============= START OF LOAD BALANCING ============== 29335.9 LDB: ============== END OF LOAD BALANCING =============== 29335.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29335.9 LDB: ============= START OF LOAD BALANCING ============== 29336.2 LDB: Largest compute 754 load 0.040478 is 13.7% of average load 0.296108 LDB: Average compute 0.010164 is 3.4% of average load 0.296108 LDB: TIME 29336.2 LOAD: AVG 0.296108 MAX 0.31754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29336.2 LOAD: AVG 0.296108 MAX 0.31754 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29336.2 LOAD: AVG 0.296108 MAX 0.312298 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29336.2 LDB: =============== DONE WITH MIGRATION ================ 29336.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44389500 99.2136 -183.049 328.783 -183.049 154.35 16.7822 328.783 16.7822 253.686 GPRESSURE: 44389500 52.9994 -17.0387 285.288 -72.5576 240.03 -0.413099 284.113 112.273 304.208 PRESSAVG: 44389500 72.1188 -13.3076 13.4739 -13.3076 -126.845 34.4599 13.4739 34.4599 12.6794 GPRESSAVG: 44389500 72.466 -13.5238 13.8301 -14.0065 -125.547 36.2667 14.4397 35.9657 12.3423 TIMING: 44389500 CPU: 29337, 0.00842514/step Wall: 29337, 0.00842514/step, 13.1303 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44389500 1838.2487 10263.2727 6899.6218 77.2996 -67738.2853 -483.1417 0.0000 0.0000 21925.3449 -27217.6392 309.8381 -49142.9842 -27038.8139 309.6037 169.0830 199.0791 311500.0741 -14.0157 -13.5795 WRITING COORDINATES TO DCD FILE AT STEP 44390000 WRITING COORDINATES TO RESTART FILE AT STEP 44390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44390000 269.797 -274.643 -76.2609 -274.643 113.784 -143.711 -76.2609 -143.711 11.0412 GPRESSURE: 44390000 225.392 -449.41 -71.8288 -227.723 111.715 -116.576 12.7396 -72.8627 134.068 PRESSAVG: 44390000 -21.7114 -28.7699 51.9728 -28.7699 59.4589 -62.1949 51.9728 -62.1949 -4.56406 GPRESSAVG: 44390000 -22.7658 -31.2609 51.1037 -27.3403 61.3894 -62.6549 51.8832 -61.3407 -3.45081 TIMING: 44390000 CPU: 29341.2, 0.00838698/step Wall: 29341.2, 0.00838698/step, 13.0697 hours remaining, 3845.406250 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: 44390000 1880.8952 10318.4209 6878.7620 80.7765 -67837.6465 -526.2435 0.0000 0.0000 21808.1928 -27396.8425 308.1826 -49205.0353 -27229.1380 309.8579 131.5410 157.0585 310857.9147 11.0611 11.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44390000 PRESSURE: 44390500 1.73946 329.323 212.683 329.323 80.5376 -129.702 212.683 -129.702 234.394 GPRESSURE: 44390500 -18.0856 336.112 278.711 234.674 128.267 -132.287 84.8065 39.0775 282.62 PRESSAVG: 44390500 23.982 34.408 34.9022 34.408 -53.3702 -33.9032 34.9022 -33.9032 -41.4283 GPRESSAVG: 44390500 23.557 34.2185 34.1757 34.4914 -53.7201 -35.9092 36.6073 -34.2083 -41.4047 TIMING: 44390500 CPU: 29345.4, 0.00835065/step Wall: 29345.4, 0.00835065/step, 13.0119 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44390500 1846.3821 10324.3298 6868.8986 73.5162 -67694.4669 -650.9448 0.0000 0.0000 21830.7771 -27401.5079 308.5017 -49232.2850 -27232.7648 309.3757 105.5571 130.9339 309901.9266 -23.6055 -23.8559 LDB: ============= START OF LOAD BALANCING ============== 29349.3 LDB: ============== END OF LOAD BALANCING =============== 29349.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29349.3 LDB: ============= START OF LOAD BALANCING ============== 29349.7 LDB: Largest compute 754 load 0.040183 is 13.5% of average load 0.297229 LDB: Average compute 0.010190 is 3.4% of average load 0.297229 LDB: TIME 29349.7 LOAD: AVG 0.297229 MAX 0.322092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29349.7 LOAD: AVG 0.297229 MAX 0.322092 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29349.7 LOAD: AVG 0.297229 MAX 0.313411 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29349.7 LDB: =============== DONE WITH MIGRATION ================ 29349.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44391000 729.484 -47.4097 67.5466 -47.4097 -251.583 -358.666 67.5466 -358.666 486.394 GPRESSURE: 44391000 766.833 -104.061 10.603 49.9039 -185.672 -323.456 129.324 25.4919 442.393 PRESSAVG: 44391000 107.961 13.8842 32.5886 13.8842 -130.524 0.698684 32.5886 0.698684 -13.2232 GPRESSAVG: 44391000 108.071 13.2601 32.2593 16.4696 -129.769 2.77598 30.0336 -0.082612 -13.2583 TIMING: 44391000 CPU: 29349.6, 0.00838905/step Wall: 29349.6, 0.00838905/step, 13.0706 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44391000 1876.1352 10440.7281 6857.4023 78.9204 -68006.2194 -424.2852 0.0000 0.0000 21906.4655 -27270.8531 309.5713 -49177.3186 -27093.2569 309.7756 321.4315 341.1847 309580.2156 -11.9285 -11.6518 PRESSURE: 44391500 -61.0726 205.134 -107.86 205.134 62.1697 62.713 -107.86 62.713 -149.831 GPRESSURE: 44391500 -26.7166 110.591 -56.8409 191.558 92.8154 94.3272 135.104 4.07791 -147.967 PRESSAVG: 44391500 89.9395 -43.1974 35.6947 -43.1974 -77.1183 -10.8896 35.6947 -10.8896 -11.5927 GPRESSAVG: 44391500 90.3608 -43.4203 35.8269 -43.9985 -77.2003 -12.4333 37.96 -10.9755 -11.5627 TIMING: 44391500 CPU: 29353.8, 0.00839572/step Wall: 29353.8, 0.00839572/step, 13.0798 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44391500 1802.7541 10229.1019 6774.4752 75.5545 -67519.5502 -674.5392 0.0000 0.0000 22070.1652 -27242.0385 311.8846 -49312.2037 -27069.5905 310.4817 -49.5780 -27.2893 311816.5303 0.4095 0.5326 PRESSURE: 44392000 207.966 -89.2977 292.906 -89.2977 169.293 479.093 292.906 479.093 126.971 GPRESSURE: 44392000 313.437 -264.433 163.205 127.08 124.196 454.832 56.1976 495.076 83.9301 PRESSAVG: 44392000 67.7662 18.4379 -38.0319 18.4379 -115.6 52.013 -38.0319 52.013 -15.8563 GPRESSAVG: 44392000 67.7821 18.7769 -37.8898 16.223 -113.585 53.2357 -39.8864 54.6071 -15.4318 TIMING: 44392000 CPU: 29358, 0.00842166/step Wall: 29358, 0.00842166/step, 13.1191 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44392000 1898.3904 10432.1363 6844.6007 78.4431 -67648.8845 -543.1744 0.0000 0.0000 21834.1051 -27104.3833 308.5488 -48938.4884 -26945.6893 309.8817 168.0766 173.8544 309849.7945 -21.2302 -20.4117 LDB: ============= START OF LOAD BALANCING ============== 29362.8 LDB: ============== END OF LOAD BALANCING =============== 29362.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29362.8 LDB: ============= START OF LOAD BALANCING ============== 29363.1 LDB: Largest compute 144 load 0.039247 is 13.2% of average load 0.297974 LDB: Average compute 0.010216 is 3.4% of average load 0.297974 LDB: TIME 29363.1 LOAD: AVG 0.297974 MAX 0.32871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29363.1 LOAD: AVG 0.297974 MAX 0.32871 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29363.1 LOAD: AVG 0.297974 MAX 0.313668 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29363.1 LDB: =============== DONE WITH MIGRATION ================ 29363.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44392500 509.886 -155.655 294.536 -155.655 77.5055 3.13082 294.536 3.13082 -241.915 GPRESSURE: 44392500 529.971 -165.486 142.087 30.4958 184.1 93.4532 270.536 -161.373 -284.08 PRESSAVG: 44392500 60.3302 -15.2561 -8.82603 -15.2561 -82.1677 48.4439 -8.82603 48.4439 6.35481 GPRESSAVG: 44392500 61.0931 -13.2926 -9.11396 -15.1286 -81.1959 48.4839 -9.4951 48.2246 4.48464 TIMING: 44392500 CPU: 29362.2, 0.00846091/step Wall: 29362.2, 0.00846091/step, 13.179 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44392500 1863.4050 10221.6683 6890.1967 71.8297 -68012.7708 -518.7769 0.0000 0.0000 21917.8612 -27566.5868 309.7324 -49484.4481 -27389.4302 309.9355 115.1588 143.3303 308551.2892 -5.1609 -5.2061 PRESSURE: 44393000 -239.226 207.311 116.417 207.311 848.238 -106.382 116.417 -106.382 194.522 GPRESSURE: 44393000 -117.912 -128.075 126.969 185.853 810.785 34.4524 34.9052 -190.094 206.538 PRESSAVG: 44393000 51.4916 16.708 -1.08138 16.708 -3.50225 -32.4774 -1.08138 -32.4774 23.4454 GPRESSAVG: 44393000 51.3624 14.502 -0.986939 18.0973 -5.64501 -32.2429 -0.417233 -31.7644 20.9653 TIMING: 44393000 CPU: 29366.4, 0.00836269/step Wall: 29366.4, 0.00836269/step, 13.0249 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44393000 1822.2332 10188.2369 6840.7269 87.9938 -68006.4791 -472.9112 0.0000 0.0000 21847.1087 -27693.0908 308.7325 -49540.1995 -27512.2397 308.7172 267.8445 299.8038 311252.8664 23.8116 22.2275 PRESSURE: 44393500 -108.246 -154.292 -54.7598 -154.292 -364.881 199.667 -54.7598 199.667 -23.3069 GPRESSURE: 44393500 -170.76 -43.0843 119.855 85.0572 -194.583 144.43 116.51 291.861 -38.2104 PRESSAVG: 44393500 63.9938 -34.8947 23.1561 -34.8947 -25.5672 44.2356 23.1561 44.2356 15.2593 GPRESSAVG: 44393500 64.2414 -34.7095 22.0065 -33.9042 -28.2716 43.8019 25.5369 44.9133 16.5524 TIMING: 44393500 CPU: 29370.6, 0.00837902/step Wall: 29370.6, 0.00837902/step, 13.0492 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44393500 1892.4352 10155.8728 6830.9128 76.1729 -68130.1104 -435.8875 0.0000 0.0000 21967.0831 -27643.5212 310.4279 -49610.6042 -27466.5659 307.0323 -165.4781 -134.5178 310340.7484 17.8953 17.5074 LDB: ============= START OF LOAD BALANCING ============== 29376.2 LDB: ============== END OF LOAD BALANCING =============== 29376.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29376.2 LDB: ============= START OF LOAD BALANCING ============== 29376.5 LDB: Largest compute 2954 load 0.039040 is 13.1% of average load 0.297527 LDB: Average compute 0.010196 is 3.4% of average load 0.297527 LDB: TIME 29376.5 LOAD: AVG 0.297527 MAX 0.320385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29376.5 LOAD: AVG 0.297527 MAX 0.320385 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29376.5 LOAD: AVG 0.297527 MAX 0.31382 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29376.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29376.6 PRESSURE: 44394000 76.9161 -14.429 -314.131 -14.429 -288.914 -4.74303 -314.131 -4.74303 393.83 GPRESSURE: 44394000 102.923 -81.7734 -214.379 -3.24008 -382.256 -106.403 -111.196 -62.1579 519.332 PRESSAVG: 44394000 60.9405 -77.3877 -16.6999 -77.3877 -30.5184 33.1878 -16.6999 33.1878 -6.59647 GPRESSAVG: 44394000 61.4563 -78.6655 -17.2643 -78.8484 -30.8106 32.4936 -17.2488 33.0415 -6.33933 TIMING: 44394000 CPU: 29374.8, 0.00843275/step Wall: 29374.8, 0.00843275/step, 13.1317 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44394000 1863.4897 10219.7666 6835.8827 86.5819 -67765.0835 -593.4370 0.0000 0.0000 21967.3202 -27385.4794 310.4313 -49352.7996 -27214.7879 308.8646 60.6106 79.9997 310236.5092 7.9419 8.1021 PRESSURE: 44394500 226.092 -5.93433 399.975 -5.93433 565.809 -245.899 399.975 -245.899 -497.887 GPRESSURE: 44394500 334.89 -91.4567 365.679 87.8481 499.166 -440.305 310.949 -277.3 -477.258 PRESSAVG: 44394500 29.8916 -20.6948 -10.6503 -20.6948 -7.14868 -3.64474 -10.6503 -3.64474 -4.54107 GPRESSAVG: 44394500 28.4204 -18.213 -9.03462 -20.5146 -6.69142 -2.38374 -10.5771 -2.67964 -6.69515 TIMING: 44394500 CPU: 29379, 0.0083651/step Wall: 29379, 0.0083651/step, 13.0252 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44394500 1835.0151 10315.0976 6801.1705 94.9126 -67772.2225 -751.0386 0.0000 0.0000 21925.0169 -27552.0483 309.8335 -49477.0652 -27376.2414 308.8841 98.0049 118.9328 309860.0100 6.0673 5.0113 WRITING COORDINATES TO DCD FILE AT STEP 44395000 WRITING COORDINATES TO RESTART FILE AT STEP 44395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44395000 -535.824 -160.333 174.189 -160.333 -285.786 169.908 174.189 169.908 -125.029 GPRESSURE: 44395000 -530.808 -241.416 171.139 -102.338 -251.658 118.096 131.442 229.621 -83.667 PRESSAVG: 44395000 -21.7852 -25.7555 -41.8573 -25.7555 37.3788 -0.110322 -41.8573 -0.110322 22.2996 GPRESSAVG: 44395000 -20.064 -27.9249 -44.0433 -26.704 38.7701 0.682623 -41.7102 -0.685541 22.2019 TIMING: 44395000 CPU: 29383.2, 0.00835244/step Wall: 29383.2, 0.00835244/step, 13.0043 hours remaining, 3845.406250 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: 44395000 1863.7953 10462.8471 6841.5782 75.4237 -67521.0271 -809.7612 0.0000 0.0000 22076.8918 -27010.2522 311.9797 -49087.1440 -26838.6697 309.7053 -315.5464 -288.7109 311212.6213 12.6311 13.6360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44395000 WRITING VELOCITIES TO RESTART FILE AT STEP 44395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44395500 235.045 206.763 439.519 206.763 -60.9302 234.265 439.519 234.265 41.2115 GPRESSURE: 44395500 209.582 180.113 178.195 168.33 -75.18 302.467 406.689 196.835 104.118 PRESSAVG: 44395500 47.3528 -17.3672 -42.089 -17.3672 -82.1841 -8.91238 -42.089 -8.91238 -6.8992 GPRESSAVG: 44395500 48.0092 -17.3132 -43.5495 -16.3554 -83.4179 -10.5958 -42.743 -9.77169 -6.08524 TIMING: 44395500 CPU: 29387.4, 0.00835741/step Wall: 29387.4, 0.00835741/step, 13.0109 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44395500 1914.9870 10406.4075 6808.1320 85.0515 -67705.8700 -567.4671 0.0000 0.0000 22029.3600 -27029.3989 311.3080 -49058.7589 -26854.9280 311.2115 71.7754 79.5066 310602.5644 -13.9102 -13.8313 LDB: ============= START OF LOAD BALANCING ============== 29389.6 LDB: ============== END OF LOAD BALANCING =============== 29389.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29389.6 LDB: ============= START OF LOAD BALANCING ============== 29389.9 LDB: Largest compute 754 load 0.039592 is 13.3% of average load 0.298196 LDB: Average compute 0.010197 is 3.4% of average load 0.298196 LDB: TIME 29389.9 LOAD: AVG 0.298196 MAX 0.325926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29389.9 LOAD: AVG 0.298196 MAX 0.325926 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29389.9 LOAD: AVG 0.298196 MAX 0.314487 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29389.9 LDB: =============== DONE WITH MIGRATION ================ 29389.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44396000 -99.2105 359.972 -371.554 359.972 231.437 93.3291 -371.554 93.3291 -86.443 GPRESSURE: 44396000 10.3145 326.566 -395.257 310.45 131.751 197.194 -200.154 106.768 -45.9484 PRESSAVG: 44396000 48.9307 105.332 -46.2584 105.332 -39.0022 -13.971 -46.2584 -13.971 31.5528 GPRESSAVG: 44396000 49.1191 106.643 -44.8128 104.849 -39.6144 -14.2199 -49.105 -14.3752 33.0985 TIMING: 44396000 CPU: 29391.5, 0.00835498/step Wall: 29391.5, 0.00835498/step, 13.0059 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44396000 1845.2398 10378.3975 6815.7467 75.9007 -67730.0518 -490.3379 0.0000 0.0000 22048.6290 -27056.4760 311.5803 -49105.1050 -26880.8931 310.4217 15.2611 32.0390 310458.6761 13.8271 14.2011 PRESSURE: 44396500 79.2717 -23.7025 -154.944 -23.7025 -461.133 35.5429 -154.944 35.5429 -447.772 GPRESSURE: 44396500 -37.8302 76.6401 -110.232 -144.697 -396.069 -215.729 -131.904 86.7627 -355.789 PRESSAVG: 44396500 -39.7421 68.6286 -66.0134 68.6286 10.2293 27.4767 -66.0134 27.4767 -6.86687 GPRESSAVG: 44396500 -40.122 69.2426 -67.0195 69.6229 14.1104 24.4257 -65.6869 28.5749 -8.22876 TIMING: 44396500 CPU: 29395.7, 0.00836327/step Wall: 29395.7, 0.00836327/step, 13.0177 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44396500 1915.7232 10452.7393 6865.7004 78.2193 -67650.3087 -743.9137 0.0000 0.0000 21854.4260 -27227.4141 308.8359 -49081.8401 -27066.7419 310.6623 -276.5445 -263.2293 310673.9302 -12.1266 -11.4134 PRESSURE: 44397000 168.067 161.777 -130.085 161.777 -839.503 206.762 -130.085 206.762 113.988 GPRESSURE: 44397000 26.2558 6.65397 -155.848 275.633 -728.094 136.077 -202.26 70.5909 200.033 PRESSAVG: 44397000 -49.7246 -45.3331 -108.224 -45.3331 6.78755 6.00792 -108.224 6.00792 -4.17722 GPRESSAVG: 44397000 -47.5528 -45.8655 -108.261 -45.8059 6.56429 5.37578 -109.813 6.05421 -1.63174 TIMING: 44397000 CPU: 29399.9, 0.00834725/step Wall: 29399.9, 0.00834725/step, 12.9916 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44397000 1936.6349 10300.1103 6862.9381 87.5348 -67861.3962 -616.4232 0.0000 0.0000 21710.5039 -27580.0974 306.8021 -49290.6012 -27399.1974 309.5869 -185.8159 -167.2684 310669.0801 -15.7048 -14.2067 LDB: ============= START OF LOAD BALANCING ============== 29403 LDB: ============== END OF LOAD BALANCING =============== 29403 LDB: =============== DONE WITH MIGRATION ================ 29403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29403.3 LDB: Largest compute 128 load 0.038811 is 13.0% of average load 0.298749 LDB: Average compute 0.010233 is 3.4% of average load 0.298749 LDB: TIME 29403.3 LOAD: AVG 0.298749 MAX 0.322094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29403.3 LOAD: AVG 0.298749 MAX 0.322094 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29403.3 LOAD: AVG 0.298749 MAX 0.31513 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29403.3 LDB: =============== DONE WITH MIGRATION ================ 29403.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44397500 -127.183 -40.758 196.241 -40.758 -55.6486 -134.548 196.241 -134.548 -155.282 GPRESSURE: 44397500 -90.4552 8.67644 287.139 3.58216 -10.1602 -210.85 169.496 -103.52 -207.878 PRESSAVG: 44397500 -7.15917 -44.6083 -23.3156 -44.6083 -32.7858 -75.8735 -23.3156 -75.8735 19.9564 GPRESSAVG: 44397500 -7.35131 -42.9346 -23.3107 -43.3297 -33.0013 -73.894 -25.7925 -75.9645 18.6291 TIMING: 44397500 CPU: 29404.1, 0.00842885/step Wall: 29404.1, 0.00842885/step, 13.1174 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44397500 1944.1278 10378.4902 6815.6610 85.4241 -67625.9160 -677.4568 0.0000 0.0000 22158.4083 -26921.2614 313.1317 -49079.6697 -26748.7640 310.8077 -112.7044 -102.8310 311215.9963 -6.6629 -7.2412 PRESSURE: 44398000 171.052 134.748 45.8236 134.748 -4.50168 -182.856 45.8236 -182.856 263.373 GPRESSURE: 44398000 146.254 -11.0921 94.9466 76.5011 180.598 40.7044 126.929 -130.438 206.362 PRESSAVG: 44398000 -60.1004 -74.3937 12.4518 -74.3937 27.818 7.47551 12.4518 7.47551 3.87016 GPRESSAVG: 44398000 -60.2692 -72.9918 10.9334 -76.7667 26.4062 8.44996 12.9044 6.70699 4.82639 TIMING: 44398000 CPU: 29408.3, 0.00842407/step Wall: 29408.3, 0.00842407/step, 13.1088 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44398000 1850.9373 10349.9808 6908.9287 78.7360 -67630.9430 -844.1717 0.0000 0.0000 22025.6996 -27260.8323 311.2563 -49286.5319 -27073.7330 312.0338 143.3076 177.7380 310273.8655 -9.4707 -9.6789 PRESSURE: 44398500 292.085 -174.569 219.883 -174.569 -44.0607 334.58 219.883 334.58 220.597 GPRESSURE: 44398500 380.366 -47.2296 256.159 -218.635 23.4574 341.79 -8.34272 597.185 97.5273 PRESSAVG: 44398500 -2.31396 3.63156 1.72394 3.63156 61.7505 0.645406 1.72394 0.645406 12.6315 GPRESSAVG: 44398500 -2.00161 3.22825 0.639525 1.8281 62.6986 0.575799 -1.35688 0.985332 12.4373 TIMING: 44398500 CPU: 29412.5, 0.00842317/step Wall: 29412.5, 0.00842317/step, 13.1062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44398500 1836.5940 10346.9416 6861.3379 72.3368 -67633.0048 -716.6746 0.0000 0.0000 21955.5679 -27276.9012 310.2652 -49232.4691 -27104.1555 310.1316 156.2070 167.1168 310423.7196 24.0227 24.3781 LDB: ============= START OF LOAD BALANCING ============== 29416.5 LDB: ============== END OF LOAD BALANCING =============== 29416.5 LDB: =============== DONE WITH MIGRATION ================ 29416.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29416.8 LDB: Largest compute 754 load 0.041518 is 14.0% of average load 0.297454 LDB: Average compute 0.010234 is 3.4% of average load 0.297454 LDB: TIME 29416.8 LOAD: AVG 0.297454 MAX 0.319004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29416.8 LOAD: AVG 0.297454 MAX 0.319004 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29416.8 LOAD: AVG 0.297454 MAX 0.313726 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29416.8 LDB: =============== DONE WITH MIGRATION ================ 29416.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44399000 3.86097 141.003 -316.215 141.003 -662.691 -57.5949 -316.215 -57.5949 -102.581 GPRESSURE: 44399000 -29.6886 151.156 -446.673 140.52 -511.388 81.604 -464.802 -93.8224 -148.828 PRESSAVG: 44399000 46.8561 -33.1579 28.3688 -33.1579 -39.7868 -9.51937 28.3688 -9.51937 -21.6421 GPRESSAVG: 44399000 46.3591 -34.2948 29.5002 -35.0444 -39.9668 -9.59662 26.9809 -9.66051 -20.4804 TIMING: 44399000 CPU: 29416.7, 0.00841432/step Wall: 29416.7, 0.00841432/step, 13.0913 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44399000 1860.1398 10357.5509 6867.7469 73.8160 -67707.2437 -773.2892 0.0000 0.0000 21821.1854 -27500.0938 308.3662 -49321.2792 -27322.6257 310.3162 -253.8037 -229.9683 311218.1306 -4.8576 -4.6960 PRESSURE: 44399500 -25.7863 -43.6483 337.876 -43.6483 -323.683 374.511 337.876 374.511 -275.171 GPRESSURE: 44399500 75.7092 -14.1758 445.431 -197.291 -189.206 382.829 316.46 384.578 -390.752 PRESSAVG: 44399500 69.218 17.9769 -11.16 17.9769 -41.6489 25.5462 -11.16 25.5462 -18.5326 GPRESSAVG: 44399500 70.9482 17.4284 -8.7599 17.5314 -41.0826 25.9319 -12.6411 25.5771 -19.0261 TIMING: 44399500 CPU: 29420.9, 0.0083677/step Wall: 29420.9, 0.0083677/step, 13.0176 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44399500 1927.0752 10354.0884 6818.4560 87.5762 -67641.2835 -715.6024 0.0000 0.0000 21967.2322 -27202.4579 310.4301 -49169.6902 -27028.4882 310.3809 -208.2135 -168.0831 310682.1173 3.0122 3.6132 WRITING COORDINATES TO DCD FILE AT STEP 44400000 WRITING COORDINATES TO RESTART FILE AT STEP 44400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44400000 -186.019 -18.9451 11.8729 -18.9451 -43.5952 -491.926 11.8729 -491.926 -124.771 GPRESSURE: 44400000 -149.617 -40.9872 -0.863186 120.772 1.09948 -504.197 -55.2185 -326.711 -162.754 PRESSAVG: 44400000 1.88899 -8.38291 -25.0725 -8.38291 -0.917265 22.6879 -25.0725 22.6879 -16.4911 GPRESSAVG: 44400000 0.779943 -10.5996 -25.5086 -8.1298 -2.09883 24.0548 -24.9394 18.4504 -15.6052 TIMING: 44400000 CPU: 29425.2, 0.00847701/step Wall: 29425.2, 0.00847701/step, 13.1865 hours remaining, 3845.406250 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: 44400000 1855.7597 10394.8822 6905.3360 78.5091 -67857.7294 -652.4896 0.0000 0.0000 21967.7962 -27307.9358 310.4380 -49275.7320 -27138.7334 310.5698 -118.1284 -103.7572 310563.6902 -5.1731 -5.6414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44400000 LDB: ============= START OF LOAD BALANCING ============== 29429.9 LDB: ============== END OF LOAD BALANCING =============== 29429.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29429.9 LDB: ============= START OF LOAD BALANCING ============== 29430.3 LDB: Largest compute 134 load 0.041444 is 14.0% of average load 0.297030 LDB: Average compute 0.010232 is 3.4% of average load 0.297030 LDB: TIME 29430.3 LOAD: AVG 0.29703 MAX 0.317253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29430.3 LOAD: AVG 0.29703 MAX 0.317253 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29430.3 LOAD: AVG 0.29703 MAX 0.312919 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29430.3 LDB: =============== DONE WITH MIGRATION ================ 29430.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44400500 407.711 -443.403 -47.0789 -443.403 433.061 -45.4169 -47.0789 -45.4169 338.002 GPRESSURE: 44400500 415.048 -351.173 -25.7308 -348.401 396.628 -18.1687 -159.565 100.272 354.816 PRESSAVG: 44400500 -72.763 -58.4818 -47.1072 -58.4818 62.4029 -40.9666 -47.1072 -40.9666 11.0039 GPRESSAVG: 44400500 -72.9515 -57.8216 -45.7714 -58.596 62.7497 -42.7657 -48.3362 -38.6068 10.3111 TIMING: 44400500 CPU: 29429.4, 0.00843972/step Wall: 29429.4, 0.00843972/step, 13.1273 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44400500 1854.0023 10336.3346 6847.4054 85.4634 -67992.3009 -616.8175 0.0000 0.0000 21959.7490 -27526.1637 310.3243 -49485.9127 -27363.3515 310.0730 392.9244 388.8306 309053.4588 0.2146 0.0364 PRESSURE: 44401000 -154.885 166.947 44.7744 166.947 295.743 155.979 44.7744 155.979 -184.049 GPRESSURE: 44401000 -106.445 158.188 164.316 296.756 225.475 264.938 188.109 301.466 -68.2217 PRESSAVG: 44401000 29.3304 48.7456 20.2879 48.7456 -8.57339 53.9189 20.2879 53.9189 10.9919 GPRESSAVG: 44401000 29.6548 47.4458 18.9336 48.8463 -6.51558 53.1904 20.0161 52.454 10.9662 TIMING: 44401000 CPU: 29433.6, 0.00840741/step Wall: 29433.6, 0.00840741/step, 13.0759 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44401000 1882.0852 10168.4077 6919.8545 90.6301 -67708.3750 -715.8736 0.0000 0.0000 21883.5846 -27479.6865 309.2480 -49363.2712 -27311.4847 309.5039 -14.3969 16.9363 309635.7087 10.5830 11.3685 PRESSURE: 44401500 -290.286 -243.826 -54.3009 -243.826 -302.136 -66.0399 -54.3009 -66.0399 -173.927 GPRESSURE: 44401500 -17.2142 -379.153 -65.9994 -75.2059 -349.253 -124.907 80.6758 -99.9712 -305.646 PRESSAVG: 44401500 44.1064 7.90617 15.3039 7.90617 -3.14859 10.351 15.3039 10.351 14.1724 GPRESSAVG: 44401500 46.0208 10.4496 14.4258 7.1587 -2.0374 10.3571 16.5398 7.59441 13.2479 TIMING: 44401500 CPU: 29437.8, 0.00839798/step Wall: 29437.8, 0.00839798/step, 13.06 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44401500 1859.3873 10357.2010 6835.9563 91.8837 -68062.4948 -531.8133 0.0000 0.0000 22102.5358 -27347.3441 312.3421 -49449.8799 -27185.2528 309.9071 -255.4499 -224.0378 310026.1702 18.3768 19.0771 LDB: ============= START OF LOAD BALANCING ============== 29443.4 LDB: ============== END OF LOAD BALANCING =============== 29443.4 LDB: =============== DONE WITH MIGRATION ================ 29443.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29443.8 LDB: Largest compute 952 load 0.039327 is 13.3% of average load 0.296176 LDB: Average compute 0.010172 is 3.4% of average load 0.296176 LDB: TIME 29443.8 LOAD: AVG 0.296176 MAX 0.323964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29443.8 LOAD: AVG 0.296176 MAX 0.323964 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29443.8 LOAD: AVG 0.296176 MAX 0.31223 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29443.8 LDB: =============== DONE WITH MIGRATION ================ 29443.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44402000 -335.137 13.4229 -9.15095 13.4229 -118.632 -305.005 -9.15095 -305.005 207.105 GPRESSURE: 44402000 -387.15 -164.207 74.8658 40.3584 -39.1381 -332.147 2.41917 -393.562 246.849 PRESSAVG: 44402000 -42.3654 -20.9871 0.845121 -20.9871 -9.99002 2.37308 0.845121 2.37308 13.2454 GPRESSAVG: 44402000 -43.155 -22.3189 2.17076 -21.4475 -10.9611 3.16472 1.28116 4.44452 14.9072 TIMING: 44402000 CPU: 29442, 0.00848488/step Wall: 29442, 0.00848488/step, 13.194 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44402000 1890.3569 10309.4909 6798.9075 72.1230 -67656.6281 -583.1979 0.0000 0.0000 21964.5918 -27204.3559 310.3927 -49168.9477 -27019.4844 310.9769 -82.2216 -59.8129 312289.7127 -13.0367 -13.0696 PRESSURE: 44402500 1.43191 -76.1749 -249.253 -76.1749 252.575 -327.444 -249.253 -327.444 -61.0568 GPRESSURE: 44402500 26.4758 -95.8169 -115.383 -11.6555 243.577 -254.025 -344.931 -219.485 -11.1373 PRESSAVG: 44402500 -37.6943 -29.21 -39.4501 -29.21 17.284 -38.6044 -39.4501 -38.6044 8.08398 GPRESSAVG: 44402500 -39.9649 -29.1609 -39.8387 -27.8932 17.8016 -37.5932 -36.8851 -40.1754 8.56727 TIMING: 44402500 CPU: 29446.2, 0.00838211/step Wall: 29446.2, 0.00838211/step, 13.033 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44402500 1827.5868 10294.4440 6842.0666 76.2366 -67903.2586 -552.6993 0.0000 0.0000 22020.9399 -27394.6840 311.1890 -49415.6240 -27230.6919 310.0452 64.3167 86.3052 311534.8685 -4.1088 -4.5320 PRESSURE: 44403000 -86.2268 -356.36 534.257 -356.36 -631.339 -367.149 534.257 -367.149 143.274 GPRESSURE: 44403000 -114.796 -120.882 340.515 -340.025 -580.98 -221.651 608.678 -339.083 134.728 PRESSAVG: 44403000 40.2893 -30.2637 11.708 -30.2637 9.50953 -29.754 11.708 -29.754 -0.165088 GPRESSAVG: 44403000 38.6446 -30.3343 12.3874 -30.5742 7.34866 -29.695 10.9521 -29.4985 1.7255 TIMING: 44403000 CPU: 29450.4, 0.00833574/step Wall: 29450.4, 0.00833573/step, 12.9598 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44403000 1896.1411 10352.1269 6806.2337 79.7324 -67774.0215 -591.6279 0.0000 0.0000 22036.1430 -27195.2723 311.4039 -49231.4153 -27020.1909 309.9390 -191.4306 -187.0162 311193.0605 16.5446 15.9062 PRESSURE: 44403500 -22.9255 -235.984 48.2019 -235.984 -130.905 -104.039 48.2019 -104.039 176.708 GPRESSURE: 44403500 -112.936 -181.2 24.6301 -310.471 106.287 -192.627 114.535 22.8195 76.3284 PRESSAVG: 44403500 49.4571 -22.789 71.9084 -22.789 -2.18579 23.0313 71.9084 23.0313 42.8103 GPRESSAVG: 44403500 47.3618 -22.4856 70.0208 -22.4137 -1.13398 20.9235 73.6284 22.503 41.3434 TIMING: 44403500 CPU: 29454.6, 0.00837481/step Wall: 29454.6, 0.00837481/step, 13.0193 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44403500 1865.9120 10188.0125 6925.7293 84.8119 -67833.6086 -666.4252 0.0000 0.0000 21991.5713 -27443.9967 310.7740 -49435.5680 -27280.9356 309.7014 7.6259 23.2264 311079.5626 30.0272 29.1904 LDB: ============= START OF LOAD BALANCING ============== 29456.8 LDB: ============== END OF LOAD BALANCING =============== 29456.8 LDB: =============== DONE WITH MIGRATION ================ 29456.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29457.2 LDB: Largest compute 952 load 0.038408 is 12.9% of average load 0.297716 LDB: Average compute 0.010201 is 3.4% of average load 0.297716 LDB: TIME 29457.2 LOAD: AVG 0.297716 MAX 0.329281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29457.2 LOAD: AVG 0.297716 MAX 0.329281 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29457.2 LOAD: AVG 0.297716 MAX 0.313982 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29457.2 LDB: =============== DONE WITH MIGRATION ================ 29457.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44404000 -35.682 -134.66 -378.301 -134.66 -253.476 -271.195 -378.301 -271.195 590.956 GPRESSURE: 44404000 -244.422 -5.73246 -275.988 -110.147 -85.0922 -219.071 -391.243 -190.23 639.223 PRESSAVG: 44404000 -2.29972 -59.6278 53.9384 -59.6278 -49.0852 35.9664 53.9384 35.9664 -14.5193 GPRESSAVG: 44404000 -2.78557 -58.8478 54.8563 -61.2096 -49.0802 35.6365 53.7096 38.4719 -14.137 TIMING: 44404000 CPU: 29458.8, 0.00841224/step Wall: 29458.8, 0.00841224/step, 13.0764 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44404000 1874.1166 10365.5904 6878.7067 75.3399 -67702.3701 -638.7830 0.0000 0.0000 21815.8163 -27331.5832 308.2903 -49147.3995 -27160.4361 309.1825 100.5995 103.2360 312757.9819 -21.9681 -22.0009 PRESSURE: 44404500 -0.881624 486.602 47.8496 486.602 -492.011 97.1026 47.8496 97.1026 -114.84 GPRESSURE: 44404500 47.5677 217.302 35.3789 428.922 -406.973 -106.713 -112.926 151.677 -150.205 PRESSAVG: 44404500 35.061 -4.65296 16.2192 -4.65296 -34.3177 5.37566 16.2192 5.37566 7.68528 GPRESSAVG: 44404500 36.4503 -4.71067 17.7398 -6.45919 -33.5628 5.28512 17.0135 4.00779 8.37591 TIMING: 44404500 CPU: 29463, 0.00839121/step Wall: 29463, 0.00839121/step, 13.0425 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44404500 1873.5150 10344.8713 6840.1626 88.0901 -67262.9558 -754.9708 0.0000 0.0000 22057.5622 -26813.7254 311.7065 -48871.2876 -26637.4185 311.5968 -202.5775 -169.8702 312370.5687 2.8095 3.7545 WRITING COORDINATES TO DCD FILE AT STEP 44405000 WRITING COORDINATES TO RESTART FILE AT STEP 44405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44405000 342.599 -151.472 147.16 -151.472 -132.575 -67.2965 147.16 -67.2965 76.3405 GPRESSURE: 44405000 351.049 11.8688 -27.743 -99.0068 -91.2321 -218.51 85.5269 186.373 38.5126 PRESSAVG: 44405000 75.2733 34.6308 -7.82108 34.6308 -57.282 -17.0862 -7.82108 -17.0862 16.3014 GPRESSAVG: 44405000 74.4353 36.1308 -5.32844 33.716 -57.1699 -18.0387 -10.2698 -18.3414 15.7465 TIMING: 44405000 CPU: 29467.2, 0.00837251/step Wall: 29467.2, 0.00837251/step, 13.0123 hours remaining, 3845.406250 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: 44405000 1839.2412 10354.4701 6846.5586 86.1571 -67622.4490 -610.5054 0.0000 0.0000 22005.8331 -27100.6942 310.9755 -49106.5273 -26931.2360 311.1565 95.4549 99.4433 311659.6747 11.4309 11.0039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44405000 LDB: ============= START OF LOAD BALANCING ============== 29470.2 LDB: ============== END OF LOAD BALANCING =============== 29470.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29470.2 LDB: ============= START OF LOAD BALANCING ============== 29470.6 LDB: Largest compute 143 load 0.040247 is 13.5% of average load 0.297618 LDB: Average compute 0.010198 is 3.4% of average load 0.297618 LDB: TIME 29470.6 LOAD: AVG 0.297618 MAX 0.321909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29470.6 LOAD: AVG 0.297618 MAX 0.321909 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29470.6 LOAD: AVG 0.297618 MAX 0.313573 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29470.6 LDB: =============== DONE WITH MIGRATION ================ 29470.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44405500 -93.1201 245.496 5.83973 245.496 -136.555 221.745 5.83973 221.745 490.631 GPRESSURE: 44405500 -139.377 295.205 116.974 360.112 -226.002 352.139 -111.543 88.4571 596.808 PRESSAVG: 44405500 -51.9367 56.6437 64.1404 56.6437 26.604 23.8725 64.1404 23.8725 -3.90815 GPRESSAVG: 44405500 -53.4568 56.8959 62.7928 55.6102 26.2963 22.744 65.023 23.4781 -2.62735 TIMING: 44405500 CPU: 29471.4, 0.00838789/step Wall: 29471.4, 0.00838789/step, 13.035 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44405500 1851.8637 10342.9258 6879.8387 83.7822 -67923.5263 -558.0481 0.0000 0.0000 22090.7251 -27232.4389 312.1752 -49323.1640 -27055.2117 310.8792 86.9855 77.1430 311237.0530 -9.7469 -9.9293 PRESSURE: 44406000 -78.8479 146.148 -92.664 146.148 -296.948 130.567 -92.664 130.567 375.869 GPRESSURE: 44406000 -29.2701 55.359 -161.594 182.411 -254.487 200.223 -270.386 26.4659 350.271 PRESSAVG: 44406000 -55.183 68.4431 5.4178 68.4431 -12.9351 -6.69133 5.4178 -6.69133 -17.6114 GPRESSAVG: 44406000 -53.8239 67.5104 5.18918 66.1784 -11.924 -6.75254 6.39239 -8.40731 -17.1035 TIMING: 44406000 CPU: 29475.5, 0.0083701/step Wall: 29475.5, 0.0083701/step, 13.0062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44406000 1857.8292 10258.3507 6849.3797 82.2448 -67578.8002 -750.3352 0.0000 0.0000 22120.1702 -27161.1609 312.5913 -49281.3311 -26978.9352 310.2577 0.0243 22.1714 311687.8562 -28.5765 -27.6171 PRESSURE: 44406500 395.767 -199.353 -351.32 -199.353 146.012 1.22987 -351.32 1.22987 282.749 GPRESSURE: 44406500 529.912 -132.5 -416.336 -94.752 108.698 114.652 -141.735 146.325 280.886 PRESSAVG: 44406500 -13.403 46.1053 -7.07822 46.1053 -5.33893 -30.7976 -7.07822 -30.7976 20.5085 GPRESSAVG: 44406500 -10.3607 46.0117 -6.84959 47.6939 -3.41253 -30.6073 -8.65831 -31.5574 19.8861 TIMING: 44406500 CPU: 29479.8, 0.00841005/step Wall: 29479.8, 0.00841005/step, 13.0671 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44406500 1900.1009 10390.8821 6896.9659 73.3629 -67741.7290 -712.1324 0.0000 0.0000 22076.8452 -27115.7043 311.9790 -49192.5496 -26937.3304 311.1321 274.8428 306.4990 310310.4397 0.5888 2.0376 LDB: ============= START OF LOAD BALANCING ============== 29483.6 LDB: ============== END OF LOAD BALANCING =============== 29483.7 LDB: =============== DONE WITH MIGRATION ================ 29483.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29484 LDB: Largest compute 952 load 0.036628 is 12.4% of average load 0.296561 LDB: Average compute 0.010190 is 3.4% of average load 0.296561 LDB: TIME 29484 LOAD: AVG 0.296561 MAX 0.31753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29484 LOAD: AVG 0.296561 MAX 0.31753 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29484 LOAD: AVG 0.296561 MAX 0.312652 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29484 LDB: =============== DONE WITH MIGRATION ================ 29484 Info: useSync: 1 useProxySync: 0 PRESSURE: 44407000 314.395 -10.6289 58.7396 -10.6289 213.65 -173.478 58.7396 -173.478 -307.719 GPRESSURE: 44407000 279.545 65.0957 214.187 -170.567 236.224 -118.961 27.2993 -106.455 -239.136 PRESSAVG: 44407000 41.0823 32.4096 13.2408 32.4096 -15.6469 -11.1382 13.2408 -11.1382 -0.289584 GPRESSAVG: 44407000 40.8282 33.9318 14.1793 30.7929 -16.0104 -10.3923 12.6563 -14.2928 0.944131 TIMING: 44407000 CPU: 29483.9, 0.00838743/step Wall: 29483.9, 0.00838743/step, 13.0308 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44407000 1854.9105 10347.5899 6884.0340 84.7218 -67718.7914 -599.4985 0.0000 0.0000 21874.8936 -27272.1402 309.1252 -49147.0338 -27104.5591 310.7920 73.4418 92.2111 311467.7532 8.3820 8.5873 PRESSURE: 44407500 303.05 150.982 72.2411 150.982 -0.235913 67.0597 72.2411 67.0597 -585.574 GPRESSURE: 44407500 303.269 202.236 -4.62389 183.146 -81.5859 22.3974 -69.0238 48.8347 -423.534 PRESSAVG: 44407500 28.3109 22.1085 31.5786 22.1085 -88.1992 49.8624 31.5786 49.8624 -5.42342 GPRESSAVG: 44407500 27.7837 22.1904 31.7001 21.9138 -87.405 51.7927 32.0854 48.7469 -7.16054 TIMING: 44407500 CPU: 29488.1, 0.00837578/step Wall: 29488.1, 0.00837578/step, 13.0115 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44407500 1847.5923 10323.0528 6885.8725 94.3116 -67777.1357 -641.8463 0.0000 0.0000 21950.1473 -27318.0054 310.1886 -49268.1528 -27151.3832 309.4011 -94.2532 -67.2836 311438.9263 -21.7706 -22.2606 PRESSURE: 44408000 98.0733 314.252 575.052 314.252 235.101 -410.319 575.052 -410.319 -375.096 GPRESSURE: 44408000 177.241 425.227 451.243 103.454 134.348 -470.695 518.29 -369.379 -314.639 PRESSAVG: 44408000 2.58512 -19.6238 -25.0656 -19.6238 -11.6032 -41.9391 -25.0656 -41.9391 -23.6847 GPRESSAVG: 44408000 4.4526 -20.1107 -25.7797 -18.8896 -12.5184 -43.8908 -26.8565 -40.0383 -23.0177 TIMING: 44408000 CPU: 29492.4, 0.00846956/step Wall: 29492.4, 0.00846956/step, 13.1561 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44408000 1843.9427 10406.9898 6827.7551 80.8209 -67620.9475 -698.9293 0.0000 0.0000 21911.3046 -27249.0637 309.6397 -49160.3683 -27072.0747 308.7526 -13.9739 -1.0168 310450.0112 -10.9009 -10.3611 LDB: ============= START OF LOAD BALANCING ============== 29497.1 LDB: ============== END OF LOAD BALANCING =============== 29497.1 LDB: =============== DONE WITH MIGRATION ================ 29497.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29497.5 LDB: Largest compute 134 load 0.039201 is 13.2% of average load 0.296943 LDB: Average compute 0.010229 is 3.4% of average load 0.296943 LDB: TIME 29497.5 LOAD: AVG 0.296943 MAX 0.324728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29497.5 LOAD: AVG 0.296943 MAX 0.324728 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29497.5 LOAD: AVG 0.296943 MAX 0.312965 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29497.5 LDB: =============== DONE WITH MIGRATION ================ 29497.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44408500 -1051.17 -76.8441 291.217 -76.8441 -1006.91 398.928 291.217 398.928 -137.293 GPRESSURE: 44408500 -861.381 -107.05 175.637 -320.45 -971.975 317.939 295.974 256.551 -291.422 PRESSAVG: 44408500 11.2696 63.9028 9.12917 63.9028 -65.5663 32.5074 9.12917 32.5074 -15.5463 GPRESSAVG: 44408500 12.9165 65.4307 9.75414 61.7581 -65.0799 31.937 9.30888 31.0321 -18.1867 TIMING: 44408500 CPU: 29496.6, 0.00843741/step Wall: 29496.6, 0.00843741/step, 13.1049 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44408500 1867.2796 10443.8957 6917.8037 86.9863 -67476.9674 -823.3535 0.0000 0.0000 21979.8380 -27004.5176 310.6082 -48984.3556 -26830.4694 310.9040 -731.7915 -708.2593 311031.4588 -23.2810 -23.4500 PRESSURE: 44409000 368.462 175.53 -99.6696 175.53 34.8148 -68.018 -99.6696 -68.018 212.813 GPRESSURE: 44409000 230.024 147.918 -294.079 74.648 38.0731 -12.8452 16.1015 -222.541 384.934 PRESSAVG: 44409000 30.3671 42.6333 -59.17 42.6333 -8.33745 -10.3878 -59.17 -10.3878 -18.9081 GPRESSAVG: 44409000 28.7165 42.8962 -59.2955 45.4393 -5.75648 -8.7621 -58.5871 -8.36738 -19.7553 TIMING: 44409000 CPU: 29500.8, 0.00838371/step Wall: 29500.8, 0.00838371/step, 13.0204 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44409000 1879.0760 10404.7157 6904.3120 86.4871 -68057.5904 -447.9431 0.0000 0.0000 21994.9902 -27235.9525 310.8223 -49230.9427 -27068.8460 311.4137 205.3634 217.6768 310491.5267 1.0405 1.0683 PRESSURE: 44409500 -744.066 -151.794 -525.656 -151.794 49.6701 -133.484 -525.656 -133.484 -706.264 GPRESSURE: 44409500 -558.758 -251.441 -503.993 -139.736 -25.173 -161.974 -607.903 -167.315 -742.965 PRESSAVG: 44409500 -16.3576 91.2054 -39.5547 91.2054 4.79264 33.5245 -39.5547 33.5245 10.1125 GPRESSAVG: 44409500 -17.5125 91.4727 -37.7145 91.2179 3.98084 32.4662 -39.4354 33.3304 11.4878 TIMING: 44409500 CPU: 29505, 0.00838928/step Wall: 29505, 0.00838928/step, 13.0279 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44409500 1857.7495 10393.5637 6852.6388 78.0490 -67451.3865 -849.1861 0.0000 0.0000 22112.7146 -27005.8570 312.4859 -49118.5716 -26836.1725 310.9559 -466.8867 -442.2989 311691.9766 -0.4842 -0.6813 LDB: ============= START OF LOAD BALANCING ============== 29510.6 LDB: ============== END OF LOAD BALANCING =============== 29510.6 LDB: =============== DONE WITH MIGRATION ================ 29510.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29510.9 LDB: Largest compute 754 load 0.040102 is 13.5% of average load 0.296710 LDB: Average compute 0.010186 is 3.4% of average load 0.296710 LDB: TIME 29510.9 LOAD: AVG 0.29671 MAX 0.32838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29510.9 LOAD: AVG 0.29671 MAX 0.32838 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29510.9 LOAD: AVG 0.29671 MAX 0.312742 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29510.9 LDB: =============== DONE WITH MIGRATION ================ 29510.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44410000 WRITING COORDINATES TO RESTART FILE AT STEP 44410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44410000 -467.446 139.26 -132.461 139.26 -7.41269 335.999 -132.461 335.999 -468.453 GPRESSURE: 44410000 -449.063 109.825 -196.586 89.1478 9.78615 369.843 -10.7005 352.842 -427.361 PRESSAVG: 44410000 -55.3327 63.5442 -62.1118 63.5442 25.0871 -18.7203 -62.1118 -18.7203 -2.4771 GPRESSAVG: 44410000 -56.0351 61.4892 -61.1564 60.8736 26.4786 -18.671 -63.8748 -20.7112 -2.15407 TIMING: 44410000 CPU: 29509.2, 0.00847394/step Wall: 29509.2, 0.00847394/step, 13.1581 hours remaining, 3845.406250 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: 44410000 1850.0750 10373.4480 6864.7763 76.0233 -67469.0575 -681.5377 0.0000 0.0000 21966.2455 -27020.0271 310.4161 -48986.2726 -26852.8433 312.6271 -314.4374 -288.8794 313306.4919 -10.9076 -10.5702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44410000 PRESSURE: 44410500 -34.4165 97.3397 256.103 97.3397 93.0192 -37.8193 256.103 -37.8193 -295.953 GPRESSURE: 44410500 -141.054 140.359 227.123 42.3511 31.467 50.3412 146.344 -10.0234 -44.2792 PRESSAVG: 44410500 77.7745 42.1678 15.6726 42.1678 -79.4225 18.1599 15.6726 18.1599 12.1688 GPRESSAVG: 44410500 74.251 43.6825 16.5542 43.6245 -78.6319 19.4825 19.1755 17.28 13.997 TIMING: 44410500 CPU: 29513.4, 0.00838622/step Wall: 29513.4, 0.00838622/step, 13.0208 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44410500 1863.7623 10308.7608 6869.9404 91.2510 -67661.5325 -515.0689 0.0000 0.0000 21800.5046 -27242.3822 308.0739 -49042.8868 -27068.1797 311.0269 -79.1167 -51.2888 312658.5265 3.5069 3.2054 PRESSURE: 44411000 212.291 425.749 -45.0403 425.749 -621.512 50.6433 -45.0403 50.6433 -297.149 GPRESSURE: 44411000 320.876 497.758 -114.305 389.053 -507.374 33.7824 -255.636 -12.7773 -450.605 PRESSAVG: 44411000 -28.1451 87.0873 -6.04394 87.0873 -40.4986 -21.0167 -6.04394 -21.0167 0.965654 GPRESSAVG: 44411000 -26.5369 85.9476 -6.26267 87.4309 -40.8662 -21.5226 -8.67366 -20.4096 -0.919221 TIMING: 44411000 CPU: 29517.6, 0.00839488/step Wall: 29517.6, 0.00839488/step, 13.0331 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44411000 1800.7187 10382.0950 6867.1582 83.1168 -67882.3797 -663.3708 0.0000 0.0000 21998.2309 -27414.4309 310.8681 -49412.6618 -27234.6488 310.1891 -235.4567 -212.3676 312411.1623 -22.5594 -22.7741 PRESSURE: 44411500 492.779 24.7412 -158.557 24.7412 -19.6806 -278.496 -158.557 -278.496 1159.21 GPRESSURE: 44411500 421.42 285.354 52.5869 120.353 243.108 -275.007 -139.519 -338.798 1054.94 PRESSAVG: 44411500 90.2079 18.5345 33.7318 18.5345 -76.7192 -30.7138 33.7318 -30.7138 -6.95319 GPRESSAVG: 44411500 88.7231 23.0368 32.7568 18.095 -77.3599 -30.4738 33.408 -32.3404 -6.35417 TIMING: 44411500 CPU: 29521.8, 0.00841578/step Wall: 29521.8, 0.00841578/step, 13.0643 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44411500 1857.2497 10292.8413 6882.9550 90.5722 -67908.8331 -453.2450 0.0000 0.0000 21970.6941 -27267.7657 310.4790 -49238.4599 -27096.5238 309.2191 544.1034 573.1554 309721.9571 2.1785 1.6697 LDB: ============= START OF LOAD BALANCING ============== 29524 LDB: ============== END OF LOAD BALANCING =============== 29524 LDB: =============== DONE WITH MIGRATION ================ 29524 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29524.4 LDB: Largest compute 754 load 0.042965 is 14.5% of average load 0.296627 LDB: Average compute 0.010199 is 3.4% of average load 0.296627 LDB: TIME 29524.4 LOAD: AVG 0.296627 MAX 0.320102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29524.4 LOAD: AVG 0.296627 MAX 0.320102 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29524.4 LOAD: AVG 0.296627 MAX 0.312006 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29524.4 LDB: =============== DONE WITH MIGRATION ================ 29524.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44412000 171.217 -97.4682 -339.787 -97.4682 -286.424 363.043 -339.787 363.043 -735.825 GPRESSURE: 44412000 240.765 -160.091 -335.256 -24.1119 -402.829 268.22 -354.762 311.443 -673.462 PRESSAVG: 44412000 20.149 62.9809 3.18261 62.9809 19.2359 2.43248 3.18261 2.43248 -16.1042 GPRESSAVG: 44412000 20.8898 63.498 3.04285 60.7558 18.3696 2.54844 4.9515 2.20809 -15.4563 TIMING: 44412000 CPU: 29526, 0.00839722/step Wall: 29526, 0.00839722/step, 13.0344 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44412000 1887.4611 10474.8663 6840.6560 83.4132 -67716.5815 -740.7469 0.0000 0.0000 21993.5969 -27177.3349 310.8026 -49170.9318 -26988.8822 310.1306 -283.6774 -278.5087 311690.2700 7.7603 7.9344 PRESSURE: 44412500 280.303 334.897 -6.7554 334.897 -384.218 -30.5941 -6.7554 -30.5941 364.646 GPRESSURE: 44412500 180.192 363.791 -116.23 523.917 -357.928 144.591 -196.463 -27.3457 452.804 PRESSAVG: 44412500 32.6227 67.1847 -8.14072 67.1847 5.55447 8.41954 -8.14072 8.41954 23.0906 GPRESSAVG: 44412500 32.8437 65.4369 -8.94599 68.2546 4.90477 8.23854 -9.19821 8.42143 23.3237 TIMING: 44412500 CPU: 29530.2, 0.00830902/step Wall: 29530.2, 0.00830902/step, 12.8963 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44412500 1846.6917 10407.6206 6897.1289 91.2838 -67647.1700 -747.8479 0.0000 0.0000 22107.7017 -27044.5912 312.4151 -49152.2930 -26875.1930 310.5894 86.9106 91.6892 311008.7144 20.4226 20.3574 PRESSURE: 44413000 -136.226 71.0808 -74.6155 71.0808 13.0049 -203.463 -74.6155 -203.463 251.483 GPRESSURE: 44413000 32.7114 51.9452 -85.1895 124.902 -93.7136 -141.171 -286.819 -149.066 265.507 PRESSAVG: 44413000 45.1858 42.9133 -31.5559 42.9133 -27.0841 40.0059 -31.5559 40.0059 -12.4252 GPRESSAVG: 44413000 48.9667 44.2394 -32.4569 41.5573 -26.2524 39.803 -31.89 43.3541 -12.6465 TIMING: 44413000 CPU: 29534.3, 0.00837732/step Wall: 29534.3, 0.00837732/step, 13.0011 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44413000 1839.7368 10285.4547 6886.2969 79.1099 -67880.4278 -563.1539 0.0000 0.0000 22218.9390 -27134.0443 313.9870 -49352.9833 -26962.5707 310.8925 42.7541 68.1682 311414.3314 1.8921 3.3559 LDB: ============= START OF LOAD BALANCING ============== 29537.4 LDB: ============== END OF LOAD BALANCING =============== 29537.4 LDB: =============== DONE WITH MIGRATION ================ 29537.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29537.8 LDB: Largest compute 952 load 0.040941 is 13.8% of average load 0.297043 LDB: Average compute 0.010207 is 3.4% of average load 0.297043 LDB: TIME 29537.8 LOAD: AVG 0.297043 MAX 0.319165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29537.8 LOAD: AVG 0.297043 MAX 0.319165 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29537.8 LOAD: AVG 0.297043 MAX 0.312538 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29537.8 LDB: =============== DONE WITH MIGRATION ================ 29537.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44413500 -114.578 -273.708 -67.1023 -273.708 -463.449 -341.702 -67.1023 -341.702 744.839 GPRESSURE: 44413500 -135.716 -268.027 -100.118 -225.172 -156.747 -243.899 -43.9191 -273.892 497.62 PRESSAVG: 44413500 119.617 28.9992 23.6678 28.9992 -54.5472 44.1016 23.6678 44.1016 19.8001 GPRESSAVG: 44413500 116.56 28.7136 22.1329 30.919 -52.783 44.378 24.9164 41.3924 19.5523 TIMING: 44413500 CPU: 29538.5, 0.00838684/step Wall: 29538.5, 0.00838684/step, 13.0147 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44413500 1837.1875 10231.5042 6883.5026 70.1546 -67817.7460 -687.6989 0.0000 0.0000 21851.1558 -27631.9402 308.7897 -49483.0961 -27466.2434 308.8345 55.6040 68.3857 310392.2855 28.2900 27.7765 PRESSURE: 44414000 -386.386 -281.162 -107.729 -281.162 -32.9308 -201.233 -107.729 -201.233 -385.949 GPRESSURE: 44414000 -550.008 -312.732 -97.3414 -167.217 -51.648 -97.0998 -82.8133 -154.429 -176.048 PRESSAVG: 44414000 76.511 21.5075 -2.64364 21.5075 -89.8147 40.3069 -2.64364 40.3069 19.1228 GPRESSAVG: 44414000 78.1765 22.111 0.090439 18.6681 -93.5647 40.1029 -0.884569 41.9496 20.1143 TIMING: 44414000 CPU: 29542.7, 0.00832124/step Wall: 29542.7, 0.00832124/step, 12.9118 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44414000 1877.7323 10328.8301 6893.0154 84.0958 -67678.0677 -709.6672 0.0000 0.0000 21817.1368 -27386.9245 308.3090 -49204.0613 -27217.2875 309.6510 -268.4219 -259.2349 310454.2097 1.9397 1.5754 PRESSURE: 44414500 187.683 -331.784 318.779 -331.784 333.653 -161.314 318.779 -161.314 461.911 GPRESSURE: 44414500 177.453 -222.221 308.295 -128.716 413.562 -126.278 185.292 -104.881 490.38 PRESSAVG: 44414500 57.3023 -18.2593 -21.8947 -18.2593 -46.4668 15.3552 -21.8947 15.3552 4.95272 GPRESSAVG: 44414500 57.3325 -18.7013 -21.5223 -17.0164 -46.0819 15.6489 -22.0529 15.3761 6.06821 TIMING: 44414500 CPU: 29546.9, 0.00832238/step Wall: 29546.9, 0.00832238/step, 12.9124 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44414500 1850.8681 10246.8804 6879.5759 73.7346 -67963.3688 -497.9485 0.0000 0.0000 22050.5817 -27359.6766 311.6079 -49410.2583 -27182.1816 309.4640 327.7491 360.4650 311398.9552 5.2627 5.7729 LDB: ============= START OF LOAD BALANCING ============== 29550.8 LDB: ============== END OF LOAD BALANCING =============== 29550.8 LDB: =============== DONE WITH MIGRATION ================ 29550.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29551.1 LDB: Largest compute 754 load 0.039486 is 13.3% of average load 0.297270 LDB: Average compute 0.010214 is 3.4% of average load 0.297270 LDB: TIME 29551.1 LOAD: AVG 0.29727 MAX 0.320043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29551.1 LOAD: AVG 0.29727 MAX 0.320043 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29551.1 LOAD: AVG 0.29727 MAX 0.313466 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29551.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29551.1 WRITING COORDINATES TO DCD FILE AT STEP 44415000 WRITING COORDINATES TO RESTART FILE AT STEP 44415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44415000 -168.655 -51.1752 67.4896 -51.1752 63.623 465.806 67.4896 465.806 704.864 GPRESSURE: 44415000 -172.857 -37.3085 78.027 -25.0432 261.842 439.125 233.177 156.953 661.893 PRESSAVG: 44415000 76.6597 9.78647 21.5159 9.78647 -7.98803 42.6842 21.5159 42.6842 -30.6019 GPRESSAVG: 44415000 75.379 8.4673 19.4381 12.2628 -8.17484 45.2355 20.6034 41.3714 -33.629 TIMING: 44415000 CPU: 29551.1, 0.00840555/step Wall: 29551.1, 0.00840555/step, 13.0403 hours remaining, 3845.406250 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: 44415000 1905.5341 10501.6196 6843.7854 83.6447 -67549.2940 -700.1847 0.0000 0.0000 22051.5341 -26863.3608 311.6214 -48914.8949 -26690.2753 310.6167 199.9441 250.2926 312568.1344 12.6899 11.1917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44415000 PRESSURE: 44415500 8.1833 144.282 114.763 144.282 -202.049 -92.2657 114.763 -92.2657 -510.101 GPRESSURE: 44415500 99.5753 213.469 82.6088 35.5542 -72.9664 -188.083 -73.7798 -11.0077 -592.276 PRESSAVG: 44415500 -27.5502 -10.935 27.173 -10.935 -7.02564 95.3279 27.173 95.3279 26.6933 GPRESSAVG: 44415500 -29.5363 -9.40832 27.5111 -14.3938 -6.78173 95.453 26.1688 94.8794 27.7677 TIMING: 44415500 CPU: 29555.2, 0.00829698/step Wall: 29555.2, 0.00829698/step, 12.8707 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44415500 1876.7391 10414.4328 6866.6614 89.0877 -67796.6856 -594.0027 0.0000 0.0000 21825.0520 -27318.7153 308.4208 -49143.7673 -27145.5779 310.6395 -234.6554 -188.5558 311687.4938 -2.6275 -2.8501 PRESSURE: 44416000 -375.806 -87.2033 -139.878 -87.2033 -613.001 -27.6898 -139.878 -27.6898 -591.291 GPRESSURE: 44416000 -448.88 107.754 -101.981 -99.0941 -528.744 84.6772 29.9033 2.10326 -560.961 PRESSAVG: 44416000 -12.8095 -20.2151 41.5036 -20.2151 -2.73684 89.6194 41.5036 89.6194 40.0997 GPRESSAVG: 44416000 -14.1833 -18.8838 41.9569 -20.5631 -0.53663 87.2925 42.2601 90.2743 40.1233 TIMING: 44416000 CPU: 29559.4, 0.00833357/step Wall: 29559.4, 0.00833357/step, 12.9263 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44416000 1948.8215 10355.8315 6935.8407 78.6497 -67585.2547 -672.9104 0.0000 0.0000 21858.8147 -27080.2070 308.8979 -48939.0217 -26914.0288 309.8832 -526.6994 -512.8618 311649.1924 8.1844 8.4678 LDB: ============= START OF LOAD BALANCING ============== 29564.1 LDB: ============== END OF LOAD BALANCING =============== 29564.1 LDB: =============== DONE WITH MIGRATION ================ 29564.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29564.5 LDB: Largest compute 754 load 0.040762 is 13.7% of average load 0.297047 LDB: Average compute 0.010199 is 3.4% of average load 0.297047 LDB: TIME 29564.5 LOAD: AVG 0.297047 MAX 0.320956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29564.5 LOAD: AVG 0.297047 MAX 0.320956 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29564.5 LOAD: AVG 0.297047 MAX 0.31266 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29564.5 LDB: =============== DONE WITH MIGRATION ================ 29564.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44416500 -344.719 168.47 125.827 168.47 82.6007 -76.1785 125.827 -76.1785 343.137 GPRESSURE: 44416500 -451.568 155.289 149.738 -0.448517 349.614 81.6845 3.43033 -120.713 199.895 PRESSAVG: 44416500 21.0498 -8.79579 -39.2153 -8.79579 24.3828 15.0277 -39.2153 15.0277 -1.11523 GPRESSAVG: 44416500 22.6868 -10.5911 -37.8004 -8.96471 23.6621 15.2671 -41.0819 16.0984 0.135521 TIMING: 44416500 CPU: 29563.6, 0.00841317/step Wall: 29563.6, 0.00841317/step, 13.0486 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44416500 1925.4344 10267.8660 6888.9735 101.3244 -67905.4885 -494.1225 0.0000 0.0000 21948.4738 -27267.5389 310.1650 -49216.0127 -27087.6574 310.1458 27.0061 32.6472 311729.8431 14.7725 15.4948 PRESSURE: 44417000 -226.943 363.096 354.974 363.096 182.283 -100.487 354.974 -100.487 66.2822 GPRESSURE: 44417000 -140.61 331.095 186.694 -1.71856 223.549 -65.4316 361.44 50.548 47.1326 PRESSAVG: 44417000 -79.0669 -3.89777 43.2024 -3.89777 98.1661 78.4965 43.2024 78.4965 -13.3206 GPRESSAVG: 44417000 -78.9077 -4.26717 42.22 -5.05464 98.3544 79.7306 43.2171 77.9704 -13.7363 TIMING: 44417000 CPU: 29567.8, 0.00836523/step Wall: 29567.8, 0.00836523/step, 12.9731 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44417000 1830.5862 10287.1327 6898.6267 91.0448 -67867.5482 -517.0322 0.0000 0.0000 21873.8094 -27403.3807 309.1098 -49277.1901 -27228.5588 309.6762 7.2074 43.3571 312072.7674 1.9262 1.9035 PRESSURE: 44417500 -429.088 38.7544 -151.496 38.7544 -208.493 -174.746 -151.496 -174.746 -10.8186 GPRESSURE: 44417500 -219.064 -97.4991 -163.355 -64.0253 -396.051 -172.336 189.041 65.2395 53.0441 PRESSAVG: 44417500 34.1603 48.4209 0.35294 48.4209 2.10949 -19.0704 0.35294 -19.0704 -20.8836 GPRESSAVG: 44417500 33.9401 48.8661 -2.12119 47.7032 1.07725 -18.4039 0.903723 -20.1918 -20.5817 TIMING: 44417500 CPU: 29571.9, 0.00835523/step Wall: 29571.9, 0.00835522/step, 12.9564 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44417500 1819.5118 10330.2464 6853.6912 74.5860 -67634.7574 -669.5072 0.0000 0.0000 21774.1464 -27452.0828 307.7015 -49226.2292 -27285.3455 309.6277 -216.1333 -187.3568 311374.1001 5.1287 4.8119 LDB: ============= START OF LOAD BALANCING ============== 29577.5 LDB: ============== END OF LOAD BALANCING =============== 29577.5 LDB: =============== DONE WITH MIGRATION ================ 29577.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29577.9 LDB: Largest compute 952 load 0.041520 is 14.0% of average load 0.296208 LDB: Average compute 0.010161 is 3.4% of average load 0.296208 LDB: TIME 29577.9 LOAD: AVG 0.296208 MAX 0.317397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29577.9 LOAD: AVG 0.296208 MAX 0.317397 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29577.9 LOAD: AVG 0.296208 MAX 0.312243 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29577.9 LDB: =============== DONE WITH MIGRATION ================ 29577.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44418000 274.375 -122.302 -336.391 -122.302 235.266 176.186 -336.391 176.186 241.612 GPRESSURE: 44418000 284.003 -165.863 -212.153 -44.5482 331.836 273.672 -372.211 222.239 155.466 PRESSAVG: 44418000 6.09516 3.09262 -47.4384 3.09262 13.8041 -20.5339 -47.4384 -20.5339 9.01422 GPRESSAVG: 44418000 5.67057 1.42375 -46.3157 2.80134 14.2397 -18.9805 -48.0051 -21.0021 7.45878 TIMING: 44418000 CPU: 29576.1, 0.0083744/step Wall: 29576.1, 0.0083744/step, 12.985 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44418000 1863.4861 10390.1697 6860.7846 85.5491 -67689.1452 -567.5634 0.0000 0.0000 22022.6133 -27034.1058 311.2127 -49056.7192 -26862.8668 310.2693 250.4176 257.1013 312901.6461 9.6378 9.1230 PRESSURE: 44418500 662.84 6.08238 2.12747 6.08238 216.966 88.2686 2.12747 88.2686 326.575 GPRESSURE: 44418500 669.536 44.7895 150.944 -115.944 188.863 -7.50841 24.0244 12.9644 341.297 PRESSAVG: 44418500 12.2107 -3.71189 27.3818 -3.71189 -31.3581 14.1952 27.3818 14.1952 27.48 GPRESSAVG: 44418500 12.347 -1.92166 24.5767 -4.52745 -32.2872 11.2614 27.6142 13.46 27.6376 TIMING: 44418500 CPU: 29580.3, 0.00835527/step Wall: 29580.3, 0.00835527/step, 12.9542 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44418500 1859.9122 10357.0376 6844.1981 95.1342 -68075.6997 -422.6736 0.0000 0.0000 21841.2519 -27500.8394 308.6498 -49342.0913 -27322.2171 310.2791 402.1269 399.8987 310411.1737 2.7775 2.5658 PRESSURE: 44419000 -145.588 173.355 264.691 173.355 -430.034 -288.484 264.691 -288.484 -822.446 GPRESSURE: 44419000 -166.641 -18.2494 117.76 261.887 -315.591 -294.063 209.215 -302.281 -852.008 PRESSAVG: 44419000 94.4932 34.0339 72.0375 34.0339 -29.8544 27.9886 72.0375 27.9886 2.94917 GPRESSAVG: 44419000 93.1953 32.9358 71.8851 33.286 -27.8238 28.3457 71.6286 28.3799 2.82422 TIMING: 44419000 CPU: 29584.5, 0.00842534/step Wall: 29584.5, 0.00842534/step, 13.0616 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44419000 1864.3250 10290.7630 6829.2823 84.0546 -68187.8856 -463.9143 0.0000 0.0000 21931.6582 -27651.7169 309.9273 -49583.3751 -27479.1799 308.3775 -466.0223 -444.7468 310584.6831 22.5293 22.7319 PRESSURE: 44419500 519.662 -190.073 -308.601 -190.073 319.951 -211.97 -308.601 -211.97 941.473 GPRESSURE: 44419500 462.866 -288.499 -368.522 -265.413 493.494 -265.809 -255.334 -315.589 862.281 PRESSAVG: 44419500 -21.0845 -23.0799 5.89455 -23.0799 -14.8931 37.1903 5.89455 37.1903 -8.65934 GPRESSAVG: 44419500 -22.7257 -22.1555 6.98104 -24.8739 -14.5908 38.4754 6.87853 37.1409 -6.87791 TIMING: 44419500 CPU: 29588.7, 0.00837296/step Wall: 29588.7, 0.00837296/step, 12.9793 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44419500 1855.4032 10325.5825 6838.4779 77.5394 -68098.7906 -438.1258 0.0000 0.0000 21806.4300 -27633.4834 308.1577 -49439.9134 -27468.5733 308.2537 593.6951 606.2137 311326.2638 -14.8790 -14.7315 LDB: ============= START OF LOAD BALANCING ============== 29590.9 LDB: ============== END OF LOAD BALANCING =============== 29590.9 LDB: =============== DONE WITH MIGRATION ================ 29590.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29591.3 LDB: Largest compute 754 load 0.041817 is 14.1% of average load 0.296499 LDB: Average compute 0.010194 is 3.4% of average load 0.296499 LDB: TIME 29591.3 LOAD: AVG 0.296499 MAX 0.318645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29591.3 LOAD: AVG 0.296499 MAX 0.318645 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29591.3 LOAD: AVG 0.296499 MAX 0.312726 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29591.3 LDB: =============== DONE WITH MIGRATION ================ 29591.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44420000 WRITING COORDINATES TO RESTART FILE AT STEP 44420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44420000 -489.153 -190.837 -342.974 -190.837 -796.914 58.6306 -342.974 58.6306 -21.1588 GPRESSURE: 44420000 -356.823 -216.866 -280.233 -81.5444 -800.596 -104.312 -331.404 3.94083 -84.0842 PRESSAVG: 44420000 -21.2549 9.60944 29.0092 9.60944 41.0161 15.8739 29.0092 15.8739 1.50608 GPRESSAVG: 44420000 -19.1019 12.1033 30.0812 12.8236 38.6708 16.6527 28.3221 16.8294 0.608629 TIMING: 44420000 CPU: 29592.9, 0.0084058/step Wall: 29592.9, 0.0084058/step, 13.029 hours remaining, 3845.406250 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: 44420000 1835.8607 10391.8845 6821.9113 78.0679 -67679.2697 -591.5711 0.0000 0.0000 21665.4519 -27477.6645 306.1654 -49143.1165 -27307.0660 308.2474 -435.7419 -413.8346 312250.7954 7.0891 6.7258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44420000 PRESSURE: 44420500 -83.4971 193.624 108.453 193.624 -36.6678 21.7799 108.453 21.7799 -586.344 GPRESSURE: 44420500 -72.3764 79.4011 146.371 323.009 -33.8913 33.4598 59.9218 23.5109 -522.254 PRESSAVG: 44420500 30.8125 12.2267 -13.3703 12.2267 -1.42389 20.555 -13.3703 20.555 14.6438 GPRESSAVG: 44420500 28.5817 12.1594 -14.622 11.6494 0.689637 21.1611 -11.3677 20.8284 14.2214 TIMING: 44420500 CPU: 29597.1, 0.00838312/step Wall: 29597.1, 0.00838312/step, 12.9927 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44420500 1869.5371 10449.9609 6883.1965 80.6113 -67901.7679 -469.7557 0.0000 0.0000 21902.4690 -27185.7488 309.5148 -49088.2177 -27017.7434 309.7313 -235.5030 -209.5072 312316.6389 14.6775 14.4976 PRESSURE: 44421000 -25.8567 191.968 630.157 191.968 174.189 -232.563 630.157 -232.563 -142.23 GPRESSURE: 44421000 41.5134 134.064 694.538 458.467 291.832 -168.02 661.524 -437.152 -235.628 PRESSAVG: 44421000 -52.9843 -25.4482 6.79983 -25.4482 -20.2177 108.114 6.79983 108.114 -1.64919 GPRESSAVG: 44421000 -53.6643 -24.2546 6.36533 -26.1326 -18.9629 108.414 7.00687 109.659 -1.81415 TIMING: 44421000 CPU: 29601.3, 0.00835559/step Wall: 29601.3, 0.00835559/step, 12.9488 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44421000 1832.5367 10266.8524 6855.3702 84.0873 -67676.7553 -561.2073 0.0000 0.0000 21958.6221 -27240.4940 310.3084 -49199.1161 -27059.8865 309.9584 2.0343 32.5723 311878.3974 -24.9504 -24.8138 LDB: ============= START OF LOAD BALANCING ============== 29604.4 LDB: ============== END OF LOAD BALANCING =============== 29604.4 LDB: =============== DONE WITH MIGRATION ================ 29604.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29604.7 LDB: Largest compute 952 load 0.040353 is 13.6% of average load 0.296229 LDB: Average compute 0.010193 is 3.4% of average load 0.296229 LDB: TIME 29604.7 LOAD: AVG 0.296229 MAX 0.322393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29604.7 LOAD: AVG 0.296229 MAX 0.322393 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29604.7 LOAD: AVG 0.296229 MAX 0.312471 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29604.7 LDB: =============== DONE WITH MIGRATION ================ 29604.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44421500 -599.529 0.203246 -138.715 0.203246 -410.935 -150.514 -138.715 -150.514 -470.888 GPRESSURE: 44421500 -464.749 2.80522 -58.8652 -67.3594 -448.369 -106.719 -29.9182 -66.8457 -484.797 PRESSAVG: 44421500 -10.877 40.7869 32.7925 40.7869 12.6776 -9.0001 32.7925 -9.0001 2.88215 GPRESSAVG: 44421500 -10.7752 39.9102 33.7051 39.7695 12.0359 -7.96639 32.5841 -9.83973 2.05337 TIMING: 44421500 CPU: 29605.5, 0.00835624/step Wall: 29605.5, 0.00835624/step, 12.9487 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44421500 1862.6604 10222.7044 6855.5627 72.8582 -67653.6970 -641.2110 0.0000 0.0000 22026.2362 -27254.8861 311.2639 -49281.1223 -27075.4881 310.6974 -493.7839 -465.9713 311835.8731 1.5609 1.1047 PRESSURE: 44422000 -140.983 -55.4445 -369.337 -55.4445 204.292 205.09 -369.337 205.09 -27.3388 GPRESSURE: 44422000 -136.609 -206.119 -332.628 -127.473 210.464 131.222 -464.484 56.3892 80.4319 PRESSAVG: 44422000 -44.7966 -1.98836 46.0318 -1.98836 -15.1178 13.277 46.0318 13.277 -11.258 GPRESSAVG: 44422000 -42.9617 -2.45616 45.72 -2.6881 -16.1184 12.6393 43.8662 13.1072 -11.8782 TIMING: 44422000 CPU: 29609.7, 0.00838461/step Wall: 29609.7, 0.00838461/step, 12.9915 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44422000 1855.6307 10209.9388 6885.6937 86.2595 -67667.4946 -614.7856 0.0000 0.0000 21822.7278 -27422.0297 308.3880 -49244.7575 -27253.3914 309.7509 11.9899 51.4290 311636.0295 -23.7241 -23.6528 PRESSURE: 44422500 -79.9786 -19.5816 -285.207 -19.5816 -47.3999 35.0465 -285.207 35.0465 86.619 GPRESSURE: 44422500 -181.415 -62.9429 -212.427 133.396 124.871 7.83866 -232.121 -3.51197 20.4174 PRESSAVG: 44422500 -23.8959 -32.4858 44.975 -32.4858 -3.421 1.55315 44.975 1.55315 -11.3757 GPRESSAVG: 44422500 -22.4481 -31.6748 46.0147 -31.8455 -5.61209 0.664512 46.5717 0.105938 -12.0653 TIMING: 44422500 CPU: 29613.8, 0.00837716/step Wall: 29613.8, 0.00837716/step, 12.9788 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44422500 1836.3701 10251.9726 6896.9075 90.7463 -67718.0628 -556.9351 0.0000 0.0000 21812.0284 -27386.9731 308.2368 -49199.0014 -27223.0637 308.4832 -13.5865 -12.0421 312200.8131 -12.8975 -13.3752 LDB: ============= START OF LOAD BALANCING ============== 29617.7 LDB: ============== END OF LOAD BALANCING =============== 29617.7 LDB: =============== DONE WITH MIGRATION ================ 29617.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29618.1 LDB: Largest compute 952 load 0.039003 is 13.1% of average load 0.296841 LDB: Average compute 0.010200 is 3.4% of average load 0.296841 LDB: TIME 29618.1 LOAD: AVG 0.296841 MAX 0.317612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29618.1 LOAD: AVG 0.296841 MAX 0.317612 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29618.1 LOAD: AVG 0.296841 MAX 0.312086 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29618.1 LDB: =============== DONE WITH MIGRATION ================ 29618.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44423000 -164.523 235.084 -68.2222 235.084 153.127 -25.2726 -68.2222 -25.2726 -251.464 GPRESSURE: 44423000 -113.319 229.172 -26.2861 186.13 177.884 -65.9797 -157.012 -40.7663 -236.801 PRESSAVG: 44423000 -4.58424 -0.140913 6.43251 -0.140913 12.6013 15.8017 6.43251 15.8017 7.01616 GPRESSAVG: 44423000 -7.02919 -0.778422 6.05701 -0.0465638 12.2992 15.6333 5.38485 16.5057 7.28679 TIMING: 44423000 CPU: 29618, 0.00836024/step Wall: 29618, 0.00836024/step, 12.9514 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44423000 1852.4291 10280.8875 6865.0679 86.3556 -67829.2477 -496.9509 0.0000 0.0000 21845.8922 -27395.5664 308.7153 -49241.4586 -27229.3070 309.4377 -87.6201 -57.4118 312967.2503 5.0111 4.1856 PRESSURE: 44423500 -591.605 195.323 -437.306 195.323 -335.382 -184.189 -437.306 -184.189 346.423 GPRESSURE: 44423500 -511.353 128.694 -414.779 70.3295 -274.278 -137.949 -449.205 -214.307 252.465 PRESSAVG: 44423500 -37.1195 7.92443 -19.8517 7.92443 35.1172 -31.3832 -19.8517 -31.3832 -22.2567 GPRESSAVG: 44423500 -35.0181 6.86012 -23.0309 8.7156 34.4621 -29.1731 -19.3779 -30.3545 -22.2456 TIMING: 44423500 CPU: 29622.2, 0.00830474/step Wall: 29622.2, 0.00830474/step, 12.8643 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44423500 1856.0481 10301.9585 6867.2876 75.1240 -67652.4407 -653.6185 0.0000 0.0000 21967.5377 -27238.1033 310.4344 -49205.6410 -27071.0962 309.0755 -193.5214 -177.7219 312317.7976 -8.0863 -7.6005 PRESSURE: 44424000 276.8 -106.33 -80.1879 -106.33 -27.1866 97.8937 -80.1879 97.8937 -353.959 GPRESSURE: 44424000 211.18 -110.104 -97.8768 4.94709 3.32392 9.45635 -168.327 115.469 -281.496 PRESSAVG: 44424000 2.52348 -32.003 -8.37873 -32.003 14.508 31.6576 -8.37873 31.6576 -18.3825 GPRESSAVG: 44424000 1.53533 -32.3182 -7.54572 -33.2607 13.6661 30.8635 -6.85413 30.2404 -18.3935 TIMING: 44424000 CPU: 29626.4, 0.00836523/step Wall: 29626.4, 0.00836523/step, 12.9568 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44424000 1837.1053 10464.1796 6881.8348 87.0299 -67695.4132 -752.0127 0.0000 0.0000 22025.6802 -27151.5960 311.2560 -49177.2763 -26975.7928 310.2816 -34.7818 -22.3306 311899.8331 -0.4503 -1.0640 LDB: ============= START OF LOAD BALANCING ============== 29631.1 LDB: ============== END OF LOAD BALANCING =============== 29631.1 LDB: =============== DONE WITH MIGRATION ================ 29631.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29631.4 LDB: Largest compute 754 load 0.038786 is 13.1% of average load 0.296656 LDB: Average compute 0.010191 is 3.4% of average load 0.296656 LDB: TIME 29631.5 LOAD: AVG 0.296656 MAX 0.324363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29631.5 LOAD: AVG 0.296656 MAX 0.324363 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29631.5 LOAD: AVG 0.296656 MAX 0.312696 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29631.5 LDB: =============== DONE WITH MIGRATION ================ 29631.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44424500 -472.608 -78.8751 255.459 -78.8751 21.9474 -122.773 255.459 -122.773 124.989 GPRESSURE: 44424500 -170.514 -106.407 312.472 -77.6544 -83.1386 -91.226 180.044 -250.015 33.4122 PRESSAVG: 44424500 74.3371 13.4488 17.9932 13.4488 -81.3697 39.6528 17.9932 39.6528 -19.8205 GPRESSAVG: 44424500 74.0451 13.5656 16.5889 13.9164 -79.5691 41.3723 17.0724 37.3078 -19.9442 TIMING: 44424500 CPU: 29630.6, 0.00839767/step Wall: 29630.6, 0.00839767/step, 13.0059 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44424500 1878.9806 10273.4065 6895.0167 72.9412 -67712.3322 -711.5606 0.0000 0.0000 21925.9082 -27377.6396 309.8461 -49303.5478 -27201.8890 310.6053 -108.5572 -73.4134 312190.5856 -8.9510 -8.4894 WRITING COORDINATES TO DCD FILE AT STEP 44425000 WRITING COORDINATES TO RESTART FILE AT STEP 44425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44425000 -180.146 -286.167 155.983 -286.167 -323.196 -151.553 155.983 -151.553 -728.475 GPRESSURE: 44425000 -275.988 -412.646 105.832 -278.678 -357.83 48.0007 113.215 -340.89 -588.423 PRESSAVG: 44425000 60.1936 -17.5044 -28.8534 -17.5044 -5.26195 8.81964 -28.8534 8.81964 -29.1492 GPRESSAVG: 44425000 62.0304 -17.5158 -27.3514 -19.0791 -7.43787 8.92911 -28.065 8.00716 -30.7886 TIMING: 44425000 CPU: 29634.7, 0.00837953/step Wall: 29634.7, 0.00837953/step, 12.9766 hours remaining, 3845.406250 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: 44425000 1911.1839 10475.7524 6892.4314 88.1539 -67657.0431 -652.6792 0.0000 0.0000 21939.6544 -27002.5463 310.0403 -48942.2007 -26834.5938 310.4063 -410.6055 -407.4137 310499.1298 8.5942 7.9347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44425000 PRESSURE: 44425500 186.323 22.3498 -0.909553 22.3498 209.058 109.008 -0.909553 109.008 -47.956 GPRESSURE: 44425500 232.087 2.41776 -4.5698 10.5308 217.02 241.611 5.21805 -129.958 -53.9892 PRESSAVG: 44425500 60.682 -15.3075 19.043 -15.3075 -16.4321 -59.3857 19.043 -59.3857 19.951 GPRESSAVG: 44425500 60.1498 -13.1952 18.2052 -16.1607 -16.2673 -59.9727 19.5717 -59.0456 19.9902 TIMING: 44425500 CPU: 29638.9, 0.00839147/step Wall: 29638.9, 0.00839147/step, 12.994 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44425500 1813.5937 10465.2121 6842.3703 84.6922 -67827.6384 -623.5365 0.0000 0.0000 22056.9955 -27188.3109 311.6985 -49245.3064 -27023.1776 311.0670 115.8083 131.7056 310459.2119 21.4003 21.2909 LDB: ============= START OF LOAD BALANCING ============== 29644.5 LDB: ============== END OF LOAD BALANCING =============== 29644.5 LDB: =============== DONE WITH MIGRATION ================ 29644.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29644.9 LDB: Largest compute 754 load 0.042398 is 14.3% of average load 0.296654 LDB: Average compute 0.010192 is 3.4% of average load 0.296654 LDB: TIME 29644.9 LOAD: AVG 0.296654 MAX 0.325161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29644.9 LOAD: AVG 0.296654 MAX 0.325161 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29644.9 LOAD: AVG 0.296654 MAX 0.312868 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29644.9 LDB: =============== DONE WITH MIGRATION ================ 29644.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44426000 110.245 -234.421 105.176 -234.421 -93.5538 -48.7359 105.176 -48.7359 100.718 GPRESSURE: 44426000 173.072 -67.4284 87.1204 -209.733 -178.181 19.139 -9.55719 12.3998 180.55 PRESSAVG: 44426000 -46.4945 -21.1475 -4.88359 -21.1475 -71.255 -4.71933 -4.88359 -4.71933 25.2462 GPRESSAVG: 44426000 -45.8161 -19.7622 -4.3242 -22.4027 -70.0514 -4.26099 -4.37291 -4.50091 25.4423 TIMING: 44426000 CPU: 29643.2, 0.0084502/step Wall: 29643.2, 0.0084502/step, 13.0837 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44426000 1810.3378 10370.2713 6867.7590 75.7959 -68026.7781 -475.4072 0.0000 0.0000 22015.0888 -27362.9324 311.1063 -49378.0213 -27196.3746 309.3769 39.1365 58.4803 310759.1599 -30.8345 -30.1418 PRESSURE: 44426500 158.845 16.5023 -56.5285 16.5023 567.389 -66.0228 -56.5285 -66.0228 225.613 GPRESSURE: 44426500 209.514 12.936 -40.7151 -50.9638 593.61 -224.858 40.7824 87.3347 234.043 PRESSAVG: 44426500 -30.0199 -42.9593 -24.3673 -42.9593 -60.8996 -26.7841 -24.3673 -26.7841 -7.75884 GPRESSAVG: 44426500 -30.0139 -45.5087 -24.9303 -40.7511 -60.9173 -27.1369 -25.2571 -27.3602 -9.58855 TIMING: 44426500 CPU: 29647.4, 0.00841322/step Wall: 29647.4, 0.00841322/step, 13.0253 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44426500 1816.5342 10394.2971 6802.8995 81.1924 -67741.3852 -549.1174 0.0000 0.0000 22090.9232 -27104.6562 312.1780 -49195.5794 -26927.8965 309.8200 317.2820 345.7225 311657.4665 -32.8928 -33.5066 PRESSURE: 44427000 -164.801 129.774 24.285 129.774 -75.8107 -58.0439 24.285 -58.0439 -305.652 GPRESSURE: 44427000 -194.713 360.511 170.205 138.302 -99.2434 78.341 -115.115 -83.0496 -273.823 PRESSAVG: 44427000 9.68335 21.2671 -40.7574 21.2671 -24.6828 27.4739 -40.7574 27.4739 3.53878 GPRESSAVG: 44427000 9.23023 22.22 -39.7138 20.4463 -26.2491 27.2676 -39.4907 25.7188 2.68573 TIMING: 44427000 CPU: 29651.6, 0.00839476/step Wall: 29651.6, 0.00839476/step, 12.9956 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44427000 1904.9301 10582.3875 6816.9586 86.7313 -67772.5652 -602.9706 0.0000 0.0000 21876.3233 -27108.2049 309.1454 -48984.5282 -26947.2225 311.1141 -182.0882 -189.2598 311412.2897 -3.8202 -4.7777 PRESSURE: 44427500 -394.891 -358.108 210.322 -358.108 312.379 -87.6423 210.322 -87.6423 -482.87 GPRESSURE: 44427500 -418.715 -259.141 291.593 -265.955 354.134 -281.243 50.7102 -97.6181 -433.467 PRESSAVG: 44427500 32.0707 -48.1755 -21.4164 -48.1755 31.5364 66.2478 -21.4164 66.2478 20.363 GPRESSAVG: 44427500 32.4364 -48.8838 -21.5803 -46.8445 31.9121 66.6952 -20.1905 68.1695 18.5319 TIMING: 44427500 CPU: 29655.8, 0.00838513/step Wall: 29655.8, 0.00838513/step, 12.9795 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44427500 1867.9265 10443.1228 6854.8107 80.4970 -67645.5350 -687.5736 0.0000 0.0000 21842.5310 -27244.2205 308.6678 -49086.7515 -27082.2529 310.4118 -188.4605 -166.0161 311657.2380 27.9900 27.6268 LDB: ============= START OF LOAD BALANCING ============== 29658 LDB: ============== END OF LOAD BALANCING =============== 29658 LDB: =============== DONE WITH MIGRATION ================ 29658 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29658.3 LDB: Largest compute 754 load 0.042632 is 14.4% of average load 0.296164 LDB: Average compute 0.010157 is 3.4% of average load 0.296164 LDB: TIME 29658.3 LOAD: AVG 0.296164 MAX 0.317618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29658.3 LOAD: AVG 0.296164 MAX 0.317618 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29658.3 LOAD: AVG 0.296164 MAX 0.312008 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29658.3 LDB: =============== DONE WITH MIGRATION ================ 29658.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44428000 -641.7 -232.249 300.893 -232.249 -218.52 -96.0691 300.893 -96.0691 177.177 GPRESSURE: 44428000 -544.652 -174.404 203.068 -257.525 -164.129 -82.0948 119.609 55.7588 74.2848 PRESSAVG: 44428000 -17.4145 -54.4887 21.4763 -54.4887 -38.4644 58.1573 21.4763 58.1573 5.52178 GPRESSAVG: 44428000 -16.6147 -55.1819 20.1476 -56.091 -38.1632 57.9958 22.3352 55.776 4.53134 TIMING: 44428000 CPU: 29659.9, 0.00834678/step Wall: 29659.9, 0.00834678/step, 12.919 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44428000 1885.0504 10244.8262 6857.6785 81.5097 -67754.8595 -675.0849 0.0000 0.0000 22129.2512 -27231.6285 312.7196 -49360.8797 -27074.7460 309.2297 -227.6809 -211.4987 311684.4443 -16.7857 -16.7488 PRESSURE: 44428500 45.2524 273.152 -183.866 273.152 -48.0218 -456.908 -183.866 -456.908 -161.507 GPRESSURE: 44428500 19.1233 265.573 -216.704 209.165 -3.39805 -446.882 -232.558 -218.487 -103.511 PRESSAVG: 44428500 -16.8262 -29.6024 -24.3786 -29.6024 38.7488 66.68 -24.3786 66.68 -20.4265 GPRESSAVG: 44428500 -15.3425 -28.7076 -23.8251 -28.3767 37.9927 66.9306 -24.7565 69.0209 -18.5848 TIMING: 44428500 CPU: 29664.1, 0.00840572/step Wall: 29664.1, 0.00840572/step, 13.009 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44428500 1881.4483 10363.6280 6834.8452 81.1450 -67762.7697 -617.8955 0.0000 0.0000 21939.0708 -27280.5279 310.0321 -49219.5987 -27099.2858 310.7564 -54.7589 -29.2620 310768.1155 0.4987 1.3551 PRESSURE: 44429000 268.022 29.2619 133.652 29.2619 104.253 579.05 133.652 579.05 -4.49348 GPRESSURE: 44429000 148.515 -176.03 32.9806 15.8871 145.231 557.94 187.602 548.945 83.4048 PRESSAVG: 44429000 17.3117 -13.4325 80.031 -13.4325 -11.4345 10.7344 80.031 10.7344 -2.67042 GPRESSAVG: 44429000 15.8075 -12.0608 81.2259 -11.3174 -11.999 11.2532 79.7527 13.3712 -2.5802 TIMING: 44429000 CPU: 29668.3, 0.0083825/step Wall: 29668.3, 0.00838251/step, 12.9719 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44429000 1893.7885 10349.5280 6841.8995 80.5254 -68036.0231 -480.4368 0.0000 0.0000 21911.3514 -27439.3672 309.6404 -49350.7185 -27273.0708 309.7424 122.5938 125.7167 310941.8011 1.0689 0.4094 LDB: ============= START OF LOAD BALANCING ============== 29671.4 LDB: ============== END OF LOAD BALANCING =============== 29671.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29671.4 LDB: ============= START OF LOAD BALANCING ============== 29671.7 LDB: Largest compute 754 load 0.039383 is 13.3% of average load 0.296310 LDB: Average compute 0.010170 is 3.4% of average load 0.296310 LDB: TIME 29671.7 LOAD: AVG 0.29631 MAX 0.325138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29671.7 LOAD: AVG 0.29631 MAX 0.325138 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29671.7 LOAD: AVG 0.29631 MAX 0.312371 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29671.8 LDB: =============== DONE WITH MIGRATION ================ 29671.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44429500 59.0428 -76.0758 -76.5608 -76.0758 -88.185 -441.096 -76.5608 -441.096 -473.776 GPRESSURE: 44429500 16.9983 -150.22 -128.754 7.46166 -87.8322 -296.483 -157.466 -506.321 -384.824 PRESSAVG: 44429500 -54.9613 -18.4721 23.9656 -18.4721 58.4845 -44.1695 23.9656 -44.1695 -5.4834 GPRESSAVG: 44429500 -56.0109 -17.5164 22.8189 -20.2594 60.3574 -45.1021 23.9483 -46.1044 -6.27425 TIMING: 44429500 CPU: 29672.5, 0.00842924/step Wall: 29672.5, 0.00842924/step, 13.0431 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44429500 1864.3298 10369.3627 6801.2534 89.6055 -67567.3196 -596.4996 0.0000 0.0000 22099.5364 -26939.7315 312.2997 -49039.2679 -26766.1229 310.9741 -167.6396 -151.8859 311290.1731 -0.6534 -0.6426 WRITING COORDINATES TO DCD FILE AT STEP 44430000 WRITING COORDINATES TO RESTART FILE AT STEP 44430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44430000 -108.614 114.51 477.106 114.51 -317.153 437.045 477.106 437.045 -189.584 GPRESSURE: 44430000 -383.23 25.5433 332.422 107.056 -117.019 322.065 415.04 222.888 -99.8496 PRESSAVG: 44430000 40.4218 -2.24561 -25.1811 -2.24561 -40.5544 7.93268 -25.1811 7.93268 15.063 GPRESSAVG: 44430000 40.7042 -4.00467 -25.5325 -2.33725 -39.1748 5.60165 -26.7345 7.82756 14.1418 TIMING: 44430000 CPU: 29676.8, 0.00845015/step Wall: 29676.8, 0.00845015/step, 13.0743 hours remaining, 3845.406250 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: 44430000 1924.4705 10545.0897 6835.3616 72.4556 -67625.9832 -590.7059 0.0000 0.0000 21916.4999 -26922.8119 309.7131 -48839.3118 -26764.0249 311.6209 -205.1170 -200.0330 311321.9420 4.9768 5.2237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44430000 PRESSURE: 44430500 569.114 -157.743 33.5572 -157.743 306.016 502.366 33.5572 502.366 -86.5321 GPRESSURE: 44430500 452.337 -139.066 98.2177 -198.158 371.73 624.008 30.8686 377.022 -22.3314 PRESSAVG: 44430500 19.8387 -72.0865 30.8929 -72.0865 4.57253 59.4743 30.8929 59.4743 9.27249 GPRESSAVG: 44430500 20.5698 -71.2965 32.4218 -72.3021 5.66524 60.1133 31.1443 58.9559 9.60061 TIMING: 44430500 CPU: 29681, 0.00852765/step Wall: 29681, 0.00852765/step, 13.193 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44430500 1920.2894 10448.8724 6773.6644 76.5618 -67719.9608 -549.2897 0.0000 0.0000 21915.9613 -27133.9011 309.7055 -49049.8624 -26969.0357 311.3704 262.8657 267.2453 312460.1989 11.2279 11.9452 LDB: ============= START OF LOAD BALANCING ============== 29685 LDB: ============== END OF LOAD BALANCING =============== 29685 LDB: =============== DONE WITH MIGRATION ================ 29685 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29685.3 LDB: Largest compute 952 load 0.040419 is 13.6% of average load 0.296237 LDB: Average compute 0.010205 is 3.4% of average load 0.296237 LDB: TIME 29685.3 LOAD: AVG 0.296237 MAX 0.321878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29685.3 LOAD: AVG 0.296237 MAX 0.321878 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29685.3 LOAD: AVG 0.296237 MAX 0.312479 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29685.3 LDB: =============== DONE WITH MIGRATION ================ 29685.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44431000 500.341 -16.6279 -106.095 -16.6279 591.78 -627.346 -106.095 -627.346 331.944 GPRESSURE: 44431000 531.351 47.9641 -201.098 -33.8917 600.782 -627.597 14.6351 -603.046 347.183 PRESSAVG: 44431000 50.9885 23.9633 45.4849 23.9633 0.660473 7.95194 45.4849 7.95194 -19.2949 GPRESSAVG: 44431000 50.4071 22.8312 47.2764 24.4302 -0.433804 6.46881 45.3922 7.72664 -18.2935 TIMING: 44431000 CPU: 29685.2, 0.00842108/step Wall: 29685.2, 0.00842108/step, 13.0269 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44431000 1858.3160 10279.3272 6784.6067 85.7607 -67885.8268 -344.1043 0.0000 0.0000 22206.7129 -27015.2077 313.8143 -49221.9205 -26839.5806 310.6551 474.6882 493.1050 312018.7687 10.7847 10.5599 PRESSURE: 44431500 -769.676 -79.0456 -399.147 -79.0456 -23.9225 382.141 -399.147 382.141 -235.746 GPRESSURE: 44431500 -567.303 72.2133 -374.089 101.547 -74.748 422.834 -487.121 268.543 -315.417 PRESSAVG: 44431500 17.6032 33.319 -27.7113 33.319 13.6606 -20.8626 -27.7113 -20.8626 37.4524 GPRESSAVG: 44431500 17.167 33.8907 -28.9434 32.0601 14.3817 -18.3317 -29.9504 -21.7494 36.5691 TIMING: 44431500 CPU: 29689.4, 0.00838642/step Wall: 29689.4, 0.00838642/step, 12.9722 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44431500 1830.7781 10433.5048 6830.9526 74.1758 -67692.9488 -518.0699 0.0000 0.0000 22028.9871 -27012.6203 311.3027 -49041.6074 -26847.1574 311.7576 -343.1151 -319.1560 311246.2126 22.9054 22.7059 PRESSURE: 44432000 110.234 366.484 155.297 366.484 -149.023 -37.6997 155.297 -37.6997 327.67 GPRESSURE: 44432000 236.961 163.388 37.1005 242.607 -177.18 -198.534 360.084 36.706 234.084 PRESSAVG: 44432000 49.8408 31.4457 -31.5281 31.4457 -55.3606 15.5991 -31.5281 15.5991 5.77968 GPRESSAVG: 44432000 49.835 30.7019 -33.2807 31.3327 -54.4508 15.7527 -31.687 15.087 5.17897 TIMING: 44432000 CPU: 29693.6, 0.00841376/step Wall: 29693.6, 0.00841376/step, 13.0133 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44432000 1827.5724 10461.4715 6845.4625 83.1984 -67327.9486 -743.0451 0.0000 0.0000 21953.8905 -26899.3984 310.2415 -48853.2889 -26729.1804 311.2492 96.2938 97.9549 312187.7538 0.0866 0.1877 LDB: ============= START OF LOAD BALANCING ============== 29698.4 LDB: ============== END OF LOAD BALANCING =============== 29698.4 LDB: =============== DONE WITH MIGRATION ================ 29698.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29698.7 LDB: Largest compute 754 load 0.040317 is 13.6% of average load 0.297307 LDB: Average compute 0.010191 is 3.4% of average load 0.297307 LDB: TIME 29698.7 LOAD: AVG 0.297307 MAX 0.321125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29698.7 LOAD: AVG 0.297307 MAX 0.321125 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29698.8 LOAD: AVG 0.297307 MAX 0.313541 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29698.8 LDB: =============== DONE WITH MIGRATION ================ 29698.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44432500 284.972 47.8426 162.665 47.8426 745.961 -338.392 162.665 -338.392 502.079 GPRESSURE: 44432500 397.253 -46.0032 -37.5178 119.149 751.41 -365.783 46.2727 -142.755 499.142 PRESSAVG: 44432500 55.9237 42.3833 -25.116 42.3833 -67.0108 -53.8489 -25.116 -53.8489 -10.8559 GPRESSAVG: 44432500 56.1626 44.1732 -21.2223 41.3794 -64.8738 -51.4941 -25.8366 -51.9808 -9.37563 TIMING: 44432500 CPU: 29697.9, 0.00842332/step Wall: 29697.9, 0.00842332/step, 13.0269 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44432500 1904.4166 10440.1334 6827.3698 72.6267 -67285.8286 -777.2866 0.0000 0.0000 22135.7254 -26682.8433 312.8111 -48818.5687 -26508.5188 313.1364 511.0039 549.2682 310816.5205 -7.3143 -6.0289 PRESSURE: 44433000 398.578 -315.947 56.0571 -315.947 278.423 343.361 56.0571 343.361 -32.0091 GPRESSURE: 44433000 368.633 -271.147 -5.35051 -266.127 184.733 256.239 27.5833 243.139 143.687 PRESSAVG: 44433000 42.2846 53.2527 -42.285 53.2527 -17.424 20.7695 -42.285 20.7695 5.01938 GPRESSAVG: 44433000 41.6529 51.269 -43.7007 53.0077 -17.1097 21.8363 -42.7316 21.3447 5.40972 TIMING: 44433000 CPU: 29702.1, 0.00839844/step Wall: 29702.1, 0.00839844/step, 12.9873 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44433000 1895.9397 10467.1691 6889.8088 85.4638 -67685.0288 -614.2214 0.0000 0.0000 22127.5466 -26833.3221 312.6955 -48960.8687 -26663.4828 312.9084 214.9972 232.3512 311040.8755 9.9600 9.9843 PRESSURE: 44433500 218.335 -286.745 -169.193 -286.745 -13.7341 -195.103 -169.193 -195.103 -453.073 GPRESSURE: 44433500 198.7 -356.721 124.171 -370.528 1.25751 -336.22 -339.492 -131.462 -388.996 PRESSAVG: 44433500 67.9648 11.5593 42.8487 11.5593 -73.825 6.96611 42.8487 6.96611 4.34085 GPRESSAVG: 44433500 68.7179 12.417 44.1233 12.4036 -73.7101 5.5605 41.8855 8.10635 2.81414 TIMING: 44433500 CPU: 29706.3, 0.00841158/step Wall: 29706.3, 0.00841158/step, 13.0064 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44433500 1871.1004 10352.3975 6842.7970 82.8539 -67644.5829 -662.2416 0.0000 0.0000 21958.6969 -27198.9788 310.3094 -49157.6757 -27030.9531 311.8231 -82.8239 -63.0128 312637.0246 -0.5065 -0.7260 LDB: ============= START OF LOAD BALANCING ============== 29711.8 LDB: ============== END OF LOAD BALANCING =============== 29711.8 LDB: =============== DONE WITH MIGRATION ================ 29711.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29712.2 LDB: Largest compute 754 load 0.040205 is 13.6% of average load 0.296458 LDB: Average compute 0.010194 is 3.4% of average load 0.296458 LDB: TIME 29712.2 LOAD: AVG 0.296458 MAX 0.316066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29712.2 LOAD: AVG 0.296458 MAX 0.316066 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29712.2 LOAD: AVG 0.296458 MAX 0.312663 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29712.2 LDB: =============== DONE WITH MIGRATION ================ 29712.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44434000 128.342 -17.7665 -133.708 -17.7665 -350.262 -42.2741 -133.708 -42.2741 140.426 GPRESSURE: 44434000 135.044 -29.6508 -84.1007 12.6362 -400.492 -0.797247 -7.55193 -86.6808 202.044 PRESSAVG: 44434000 23.3061 27.3038 45.5933 27.3038 -84.0805 22.1331 45.5933 22.1331 -20.995 GPRESSAVG: 44434000 24.1182 26.181 46.392 27.3772 -82.7141 21.0602 45.6408 22.42 -22.1922 TIMING: 44434000 CPU: 29710.5, 0.00840117/step Wall: 29710.5, 0.00840117/step, 12.9891 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44434000 1826.2082 10239.9902 6851.1952 82.0115 -67698.0584 -658.8947 0.0000 0.0000 22197.1203 -27160.4277 313.6787 -49357.5479 -26983.9115 309.8450 -27.1648 -21.1346 311005.8599 -27.2565 -26.9294 PRESSURE: 44434500 4.2949 -109.126 -130.964 -109.126 -143.334 6.42449 -130.964 6.42449 -149.617 GPRESSURE: 44434500 1.78107 -131.308 -140.559 -235.02 7.68666 211.931 104.345 167.776 -242.837 PRESSAVG: 44434500 35.3789 -24.5511 22.5407 -24.5511 -74.3172 38.9187 22.5407 38.9187 37.5379 GPRESSAVG: 44434500 34.5338 -25.1048 21.3526 -24.15 -75.2096 38.5558 22.6656 40.0145 37.5317 TIMING: 44434500 CPU: 29714.7, 0.00838526/step Wall: 29714.7, 0.00838526/step, 12.9634 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44434500 1819.9600 10253.8405 6800.4361 82.2185 -67577.0460 -645.3134 0.0000 0.0000 22062.1066 -27203.7978 311.7708 -49265.9043 -27025.5008 310.5861 -96.2186 -77.7898 312087.2540 -0.4668 -1.0480 WRITING COORDINATES TO DCD FILE AT STEP 44435000 WRITING COORDINATES TO RESTART FILE AT STEP 44435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44435000 -128.278 -282.795 -200.019 -282.795 261.171 -179.689 -200.019 -179.689 452.358 GPRESSURE: 44435000 -137.711 -322.071 -329.505 -366.808 363.715 -227.561 -23.4408 -139.174 389.105 PRESSAVG: 44435000 18.5068 -34.5369 49.5695 -34.5369 -21.7131 -85.0132 49.5695 -85.0132 17.7932 GPRESSAVG: 44435000 20.8878 -32.6948 49.0246 -34.7264 -23.4283 -87.2361 47.7878 -84.8687 18.2961 TIMING: 44435000 CPU: 29718.9, 0.00849085/step Wall: 29718.9, 0.00849085/step, 13.1254 hours remaining, 3845.406250 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: 44435000 1814.1041 10379.6471 6884.7192 74.6476 -67656.2678 -643.3844 0.0000 0.0000 21917.6069 -27228.9274 309.7288 -49146.5343 -27054.4727 311.2001 195.0838 205.0365 311795.3053 4.8623 5.2519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44435000 PRESSURE: 44435500 444.936 -16.0547 525.445 -16.0547 472.259 1.47122 525.445 1.47122 128.167 GPRESSURE: 44435500 383.015 169.769 375.904 82.796 550.622 3.09917 525.801 -138.437 217.246 PRESSAVG: 44435500 87.5908 8.07184 27.7374 8.07184 -29.3534 -28.159 27.7374 -28.159 -25.5861 GPRESSAVG: 44435500 84.3655 6.46545 30.2636 8.41692 -27.9195 -27.2233 27.7543 -30.4454 -28.093 TIMING: 44435500 CPU: 29723.1, 0.00841339/step Wall: 29723.1, 0.00841339/step, 13.0045 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44435500 1874.2815 10246.9814 6849.7483 82.0398 -67810.8111 -496.9866 0.0000 0.0000 21987.6603 -27267.0864 310.7187 -49254.7466 -27084.0274 310.2104 348.4540 383.6278 310887.6209 10.8838 9.4510 LDB: ============= START OF LOAD BALANCING ============== 29725.3 LDB: ============== END OF LOAD BALANCING =============== 29725.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29725.3 LDB: ============= START OF LOAD BALANCING ============== 29725.7 LDB: Largest compute 952 load 0.039876 is 13.5% of average load 0.296130 LDB: Average compute 0.010205 is 3.4% of average load 0.296130 LDB: TIME 29725.7 LOAD: AVG 0.29613 MAX 0.319585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29725.7 LOAD: AVG 0.29613 MAX 0.319585 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29725.7 LOAD: AVG 0.29613 MAX 0.311827 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29725.7 LDB: =============== DONE WITH MIGRATION ================ 29725.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44436000 323.388 -223.937 20.6183 -223.937 564.053 114.88 20.6183 114.88 230.663 GPRESSURE: 44436000 354.83 -168.868 -40.4052 -100.933 587.278 275.441 39.1261 -58.3435 167.817 PRESSAVG: 44436000 6.35795 25.4877 -16.1269 25.4877 -24.4102 14.262 -16.1269 14.262 27.6779 GPRESSAVG: 44436000 6.52787 23.7782 -16.576 28.5324 -23.6275 14.5729 -16.539 15.6313 26.8345 TIMING: 44436000 CPU: 29727.3, 0.00843663/step Wall: 29727.3, 0.00843663/step, 13.0393 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44436000 1839.6504 10361.9744 6845.2128 93.8394 -67814.9131 -592.1556 0.0000 0.0000 21753.8351 -27512.5567 307.4144 -49266.3918 -27347.7078 309.4329 372.7013 369.9752 309615.5535 3.2086 3.2449 PRESSURE: 44436500 -459.215 132.404 181.281 132.404 22.264 169.413 181.281 169.413 -210.241 GPRESSURE: 44436500 -302.11 34.8812 167.181 77.817 -112.995 277.247 203.929 312.578 -201.769 PRESSAVG: 44436500 3.30609 36.281 -30.3348 36.281 -37.6885 -24.2447 -30.3348 -24.2447 -1.70397 GPRESSAVG: 44436500 3.82107 34.5446 -27.8793 35.9025 -37.6917 -23.799 -29.0204 -22.6882 -3.04684 TIMING: 44436500 CPU: 29731.6, 0.00845746/step Wall: 29731.6, 0.00845746/step, 13.0703 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44436500 1853.2324 10456.7937 6847.1690 81.6806 -67698.0602 -691.8481 0.0000 0.0000 21927.9271 -27223.1055 309.8746 -49151.0326 -27058.7573 309.3803 -215.7307 -205.6244 310885.5965 -12.0288 -12.3058 PRESSURE: 44437000 279.427 76.676 209.625 76.676 -648.094 -373.122 209.625 -373.122 131.675 GPRESSURE: 44437000 249.765 152.993 337.093 120.374 -496.417 -358.376 4.90563 -360.572 99.3198 PRESSAVG: 44437000 18.0027 36.4855 -3.67693 36.4855 12.8037 -18.6551 -3.67693 -18.6551 -6.03207 GPRESSAVG: 44437000 17.2438 38.651 -4.3556 35.7911 13.5596 -19.4671 -6.6435 -17.6865 -4.43267 TIMING: 44437000 CPU: 29735.8, 0.00839448/step Wall: 29735.8, 0.00839448/step, 12.9718 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44437000 1893.5498 10183.6071 6860.8235 85.7498 -67495.0220 -721.0536 0.0000 0.0000 22029.8189 -27162.5266 311.3145 -49192.3455 -26992.3965 310.9814 -78.9975 -49.1107 311628.1282 8.2581 8.7902 LDB: ============= START OF LOAD BALANCING ============== 29738.8 LDB: ============== END OF LOAD BALANCING =============== 29738.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29738.8 LDB: ============= START OF LOAD BALANCING ============== 29739.2 LDB: Largest compute 952 load 0.040593 is 13.6% of average load 0.297397 LDB: Average compute 0.010187 is 3.4% of average load 0.297397 LDB: TIME 29739.2 LOAD: AVG 0.297397 MAX 0.319192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29739.2 LOAD: AVG 0.297397 MAX 0.319192 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29739.2 LOAD: AVG 0.297397 MAX 0.313627 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29739.2 LDB: =============== DONE WITH MIGRATION ================ 29739.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44437500 279.701 318.861 313.222 318.861 -6.31383 324.921 313.222 324.921 187.904 GPRESSURE: 44437500 199.058 315.069 355.8 245.983 37.0668 423.448 41.9969 182.834 323.286 PRESSAVG: 44437500 14.5348 38.834 35.2628 38.834 -12.6248 39.643 35.2628 39.643 -1.98434 GPRESSAVG: 44437500 16.8289 39.3488 33.8607 38.6473 -12.5779 40.1978 36.3101 37.3301 -1.13295 TIMING: 44437500 CPU: 29740, 0.00840304/step Wall: 29740, 0.00840304/step, 12.9839 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44437500 1905.7352 10239.4709 6895.0625 89.5428 -67947.5850 -522.6131 0.0000 0.0000 22067.9846 -27272.4021 311.8538 -49340.3867 -27102.0167 311.0960 153.7638 186.4703 310878.2858 -0.0248 1.0394 PRESSURE: 44438000 -387.851 -56.7102 -105.698 -56.7102 -123.725 -246.377 -105.698 -246.377 -140.229 GPRESSURE: 44438000 -279.299 -57.6827 -115.571 58.7294 -106.654 -79.257 -176.179 -124.649 -197.011 PRESSAVG: 44438000 -1.31991 12.6229 -13.4594 12.6229 9.60386 46.3029 -13.4594 46.3029 13.5001 GPRESSAVG: 44438000 -0.634654 11.5827 -13.3789 13.2989 8.75446 45.9352 -14.6849 44.8001 15.6886 TIMING: 44438000 CPU: 29744.1, 0.00837246/step Wall: 29744.1, 0.00837246/step, 12.9355 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44438000 1917.9671 10428.1942 6758.5711 88.8474 -67761.9777 -619.8905 0.0000 0.0000 21805.4288 -27382.8597 308.1435 -49188.2885 -27215.3836 309.0907 -217.2681 -194.3214 311467.0626 7.2613 7.9361 PRESSURE: 44438500 -71.3913 247.286 152.254 247.286 1.95302 402.102 152.254 402.102 -417.974 GPRESSURE: 44438500 -204.317 235.604 239.867 395.989 104.482 392.993 221.312 218.779 -331.806 PRESSAVG: 44438500 6.24503 36.5177 21.0032 36.5177 -3.80093 66.882 21.0032 66.882 27.6004 GPRESSAVG: 44438500 6.71348 37.4044 23.7791 36.5204 -3.07446 67.3904 20.575 67.9043 26.5972 TIMING: 44438500 CPU: 29748.4, 0.00843162/step Wall: 29748.4, 0.00843162/step, 13.0257 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44438500 1892.0709 10269.6655 6822.8660 78.3502 -67335.2668 -810.7792 0.0000 0.0000 22020.3145 -27062.7790 311.1802 -49083.0935 -26892.3276 310.6685 -162.4709 -143.8805 312091.7938 10.0148 10.0787 LDB: ============= START OF LOAD BALANCING ============== 29752.3 LDB: ============== END OF LOAD BALANCING =============== 29752.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29752.3 LDB: ============= START OF LOAD BALANCING ============== 29752.6 LDB: Largest compute 952 load 0.039103 is 13.2% of average load 0.296642 LDB: Average compute 0.010167 is 3.4% of average load 0.296642 LDB: TIME 29752.6 LOAD: AVG 0.296642 MAX 0.324196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29752.6 LOAD: AVG 0.296642 MAX 0.324196 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29752.6 LOAD: AVG 0.296642 MAX 0.312523 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29752.6 LDB: =============== DONE WITH MIGRATION ================ 29752.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44439000 53.2541 -99.7863 280.043 -99.7863 332.795 46.9008 280.043 46.9008 222.659 GPRESSURE: 44439000 20.9369 -134.266 274.71 70.6979 275.194 52.6385 232.739 -141.855 367.737 PRESSAVG: 44439000 19.4256 52.1891 38.4366 52.1891 -33.4129 66.9181 38.4366 66.9181 -15.8916 GPRESSAVG: 44439000 20.6815 49.6528 38.5164 53.2973 -33.6445 69.8689 37.8529 65.3362 -17.3128 TIMING: 44439000 CPU: 29752.6, 0.00842677/step Wall: 29752.6, 0.00842677/step, 13.017 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44439000 1920.0971 10317.2865 6856.4922 83.3101 -67835.9377 -476.7514 0.0000 0.0000 21954.3284 -27181.1747 310.2477 -49135.5031 -27010.6345 311.0633 202.9026 221.2893 311526.9151 -9.9596 -10.0919 PRESSURE: 44439500 56.9099 -210.291 -25.9862 -210.291 18.4758 -217.596 -25.9862 -217.596 84.8478 GPRESSURE: 44439500 -34.257 -108.129 -7.38928 -346.561 150.937 -254.578 -122.311 -259.11 105.788 PRESSAVG: 44439500 -17.435 86.4317 41.9768 86.4317 -11.0394 7.8324 41.9768 7.8324 11.4059 GPRESSAVG: 44439500 -16.0487 87.603 40.2028 86.9457 -12.7924 6.81676 42.4322 7.38337 11.2174 TIMING: 44439500 CPU: 29756.8, 0.00847083/step Wall: 29756.8, 0.00847083/step, 13.0839 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44439500 1862.4108 10454.3964 6831.7195 77.5398 -67777.8486 -556.9751 0.0000 0.0000 22086.2349 -27022.5224 312.1117 -49108.7573 -26843.1323 310.9797 53.4112 74.1559 312318.4538 -5.6895 -5.8746 WRITING COORDINATES TO DCD FILE AT STEP 44440000 WRITING COORDINATES TO RESTART FILE AT STEP 44440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44440000 481.843 -31.7258 361.023 -31.7258 -6.65048 267.529 361.023 267.529 -145.5 GPRESSURE: 44440000 376.186 -119.064 312.266 16.9949 148.76 330.374 290.73 122.105 -118.059 PRESSAVG: 44440000 -24.712 -15.0632 46.6658 -15.0632 44.4864 35.5827 46.6658 35.5827 1.04757 GPRESSAVG: 44440000 -25.4046 -15.386 47.8873 -14.2831 42.6467 35.8488 47.1493 32.9482 3.16655 TIMING: 44440000 CPU: 29761, 0.00843284/step Wall: 29761, 0.00843283/step, 13.024 hours remaining, 3845.406250 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: 44440000 1965.2780 10323.7681 6889.1763 91.5201 -67408.0121 -691.3192 0.0000 0.0000 22025.8694 -26803.7195 311.2587 -48829.5889 -26625.0598 312.0870 109.8975 135.6292 311341.1482 6.9406 6.8029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44440000 LDB: ============= START OF LOAD BALANCING ============== 29765.8 LDB: ============== END OF LOAD BALANCING =============== 29765.8 LDB: =============== DONE WITH MIGRATION ================ 29765.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29766.1 LDB: Largest compute 754 load 0.039781 is 13.4% of average load 0.295920 LDB: Average compute 0.010204 is 3.4% of average load 0.295920 LDB: TIME 29766.1 LOAD: AVG 0.29592 MAX 0.317693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29766.1 LOAD: AVG 0.29592 MAX 0.317693 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29766.1 LOAD: AVG 0.29592 MAX 0.311898 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29766.1 LDB: =============== DONE WITH MIGRATION ================ 29766.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44440500 412.846 -139.211 20.746 -139.211 -76.962 -3.1553 20.746 -3.15529 402.441 GPRESSURE: 44440500 414.424 -109.445 62.3032 52.1986 -60.7524 94.1837 41.2812 183.802 396.29 PRESSAVG: 44440500 40.6003 8.58384 34.9824 8.58384 -84.6784 -7.64492 34.9824 -7.64492 -6.63194 GPRESSAVG: 44440500 42.0843 9.39686 34.1922 6.95571 -85.6192 -9.05067 37.3603 -7.98545 -6.50522 TIMING: 44440500 CPU: 29765.2, 0.00843369/step Wall: 29765.2, 0.0084337/step, 13.0242 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44440500 1888.1824 10298.3171 6832.6090 75.2208 -67847.5887 -522.5819 0.0000 0.0000 22031.6114 -27244.2299 311.3398 -49275.8413 -27063.3085 311.2993 246.1085 249.9872 310761.7812 -16.9034 -16.6800 PRESSURE: 44441000 218.862 234.597 454.419 234.597 3.94206 11.0598 454.419 11.0598 670.701 GPRESSURE: 44441000 -17.897 360.632 252.721 133.038 168.015 204.297 718.977 41.8283 853.686 PRESSAVG: 44441000 22.9526 4.60792 34.6427 4.60792 -48.5389 11.0459 34.6427 11.0459 -1.28163 GPRESSAVG: 44441000 24.8703 3.14235 34.549 4.12833 -46.6356 12.0839 34.4546 11.5553 -2.81839 TIMING: 44441000 CPU: 29769.4, 0.00838131/step Wall: 29769.4, 0.00838131/step, 12.9421 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44441000 1849.0374 10484.9864 6868.2005 75.5717 -67906.1074 -661.3929 0.0000 0.0000 21938.8483 -27350.8559 310.0289 -49289.7042 -27185.5989 309.9248 297.8353 334.6015 310945.5246 -8.9560 -8.1945 PRESSURE: 44441500 138.764 -282.496 226.8 -282.496 164.197 -119.687 226.8 -119.687 -429.12 GPRESSURE: 44441500 -82.714 -165.213 284.906 -170.079 209.005 -155.464 157.596 -171.57 -247.437 PRESSAVG: 44441500 -65.9736 -5.41516 52.8736 -5.41516 29.2499 -36.8755 52.8736 -36.8755 -29.2865 GPRESSAVG: 44441500 -69.6856 -6.50556 52.9022 -6.87986 30.1232 -38.7627 51.8834 -37.5286 -30.1963 TIMING: 44441500 CPU: 29773.6, 0.00836901/step Wall: 29773.6, 0.00836901/step, 12.922 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44441500 1964.3004 10197.8961 6825.4449 79.9756 -68021.1925 -385.0073 0.0000 0.0000 21904.2845 -27434.2984 309.5405 -49338.5829 -27263.6601 310.4675 -42.0532 -40.3818 311250.4907 -22.0034 -23.2529 LDB: ============= START OF LOAD BALANCING ============== 29779.2 LDB: ============== END OF LOAD BALANCING =============== 29779.2 LDB: =============== DONE WITH MIGRATION ================ 29779.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29779.5 LDB: Largest compute 952 load 0.041366 is 13.9% of average load 0.297375 LDB: Average compute 0.010206 is 3.4% of average load 0.297375 LDB: TIME 29779.5 LOAD: AVG 0.297375 MAX 0.319944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29779.5 LOAD: AVG 0.297375 MAX 0.319944 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29779.5 LOAD: AVG 0.297375 MAX 0.31364 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29779.5 LDB: =============== DONE WITH MIGRATION ================ 29779.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44442000 -174.031 -261.618 -81.6968 -261.618 270.948 175.949 -81.6968 175.949 198.445 GPRESSURE: 44442000 -115.733 -165.156 12.3539 -53.8251 206.001 -8.67153 -189.835 97.4601 300.812 PRESSAVG: 44442000 -18.5994 -30.331 39.5903 -30.331 60.1091 -20.1796 39.5903 -20.1796 -33.6659 GPRESSAVG: 44442000 -15.38 -27.8638 39.7286 -30.6808 60.3654 -19.4828 39.0778 -22.0043 -33.8275 TIMING: 44442000 CPU: 29777.8, 0.0083885/step Wall: 29777.8, 0.00838849/step, 12.9509 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44442000 1875.1510 10264.4227 6834.4126 82.6575 -68015.0815 -501.0866 0.0000 0.0000 21964.8548 -27494.6695 310.3965 -49459.5243 -27326.9176 309.0474 98.4540 130.3601 311107.5749 2.6146 3.7193 PRESSURE: 44442500 -659.237 375.514 -149.76 375.514 -812.219 330.689 -149.76 330.689 -852.26 GPRESSURE: 44442500 -604.741 223.495 -146.781 324.75 -899.291 337.035 -197.276 3.07242 -692.254 PRESSAVG: 44442500 -8.28329 6.97085 -20.186 6.97085 16.6113 -25.5742 -20.186 -25.5742 -9.64461 GPRESSAVG: 44442500 -7.80026 8.11273 -21.3224 8.44358 16.7146 -26.663 -17.4059 -24.0914 -10.623 TIMING: 44442500 CPU: 29782, 0.00836517/step Wall: 29782, 0.00836517/step, 12.9137 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44442500 1859.1387 10477.5588 6865.1081 74.6669 -67785.5476 -763.4238 0.0000 0.0000 22183.5524 -27088.9464 313.4870 -49272.4988 -26917.5433 309.8354 -774.5721 -732.0952 310431.1258 -0.4389 -0.5696 PRESSURE: 44443000 -198.796 -61.9614 -151.927 -61.9614 -514.868 -282.179 -151.927 -282.179 -1058.7 GPRESSURE: 44443000 -175.734 -109.551 -58.3172 -206.649 -437.542 -209.467 -28.9328 -393.896 -1097.43 PRESSAVG: 44443000 0.146856 -13.2447 -57.5558 -13.2447 -5.48651 -35.1653 -57.5558 -35.1653 -14.5561 GPRESSAVG: 44443000 0.283949 -12.6234 -57.1589 -14.1277 -9.44931 -35.575 -56.5877 -34.9639 -15.5089 TIMING: 44443000 CPU: 29786.2, 0.00838977/step Wall: 29786.2, 0.00838977/step, 12.9505 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44443000 1892.0858 10322.9154 6843.8143 84.3999 -67504.7989 -700.4683 0.0000 0.0000 21957.3852 -27104.6667 310.2909 -49062.0519 -26933.6127 310.9879 -590.7879 -570.2362 312188.0505 -6.6319 -8.2248 PRESSURE: 44443500 -461.231 -140.938 206.398 -140.938 229.694 -27.0779 206.398 -27.0779 -932.788 GPRESSURE: 44443500 -350.74 -153.103 218.52 -125.792 133.476 -50.9689 162.687 15.2641 -925.921 PRESSAVG: 44443500 -7.42388 -48.7589 72.927 -48.7589 -30.1871 10.5251 72.927 10.5251 14.8254 GPRESSAVG: 44443500 -9.49839 -48.8079 72.1801 -48.8644 -30.6865 10.7984 70.8216 10.8957 14.5323 TIMING: 44443500 CPU: 29790.4, 0.00833566/step Wall: 29790.4, 0.00833566/step, 12.8659 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44443500 1891.4665 10385.2688 6822.3592 78.2215 -67669.9659 -686.3706 0.0000 0.0000 21989.7816 -27189.2389 310.7487 -49179.0205 -27026.1645 310.9645 -388.1085 -381.0618 310615.2293 -7.5952 -8.5509 LDB: ============= START OF LOAD BALANCING ============== 29792.6 LDB: ============== END OF LOAD BALANCING =============== 29792.6 LDB: =============== DONE WITH MIGRATION ================ 29792.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29792.9 LDB: Largest compute 952 load 0.040359 is 13.5% of average load 0.298132 LDB: Average compute 0.010204 is 3.4% of average load 0.298132 LDB: TIME 29792.9 LOAD: AVG 0.298132 MAX 0.320233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29792.9 LOAD: AVG 0.298132 MAX 0.320233 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29792.9 LOAD: AVG 0.298132 MAX 0.314387 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29792.9 LDB: =============== DONE WITH MIGRATION ================ 29792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44444000 117.929 -267.266 -51.4978 -267.266 -457.222 388.451 -51.4978 388.451 -72.8961 GPRESSURE: 44444000 11.5637 -102.081 168.889 -259.695 -527 430.031 -9.71332 193.62 59.3898 PRESSAVG: 44444000 -11.2467 -5.0242 -19.9997 -5.0242 -56.5146 9.12797 -19.9997 9.12797 16.8827 GPRESSAVG: 44444000 -10.2228 -6.46339 -19.4251 -3.96061 -56.5389 8.51229 -18.0733 8.40651 16.5062 TIMING: 44444000 CPU: 29794.5, 0.00838725/step Wall: 29794.5, 0.00838725/step, 12.9443 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44444000 1843.5745 10327.2307 6884.4750 82.1591 -67950.1733 -559.3686 0.0000 0.0000 21899.2635 -27472.8391 309.4695 -49372.1025 -27297.1084 309.7299 -137.3966 -152.0155 311828.0548 -16.9595 -16.7518 PRESSURE: 44444500 46.9981 -391.972 -376.167 -391.972 32.4993 -162.323 -376.167 -162.323 252.664 GPRESSURE: 44444500 159.371 -393.369 -462.937 -315.028 -68.4843 -206.379 -205.228 -186.911 314.762 PRESSAVG: 44444500 -44.4988 -25.2349 14.1718 -25.2349 -25.9409 37.3359 14.1718 37.3359 4.70605 GPRESSAVG: 44444500 -46.1914 -23.0332 15.6434 -25.8093 -29.3602 39.4765 11.9593 38.0868 7.82855 TIMING: 44444500 CPU: 29798.7, 0.00830306/step Wall: 29798.7, 0.00830306/step, 12.8132 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44444500 1824.5897 10418.4198 6876.6327 86.2493 -67766.1358 -577.2753 0.0000 0.0000 22105.4732 -27032.0464 312.3836 -49137.5196 -26860.4037 310.2060 110.7205 135.2161 312517.8926 -21.9112 -22.5743 WRITING COORDINATES TO DCD FILE AT STEP 44445000 WRITING COORDINATES TO RESTART FILE AT STEP 44445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44445000 480.996 74.9363 366.526 74.9363 -256.747 163.579 366.526 163.579 -667.872 GPRESSURE: 44445000 351.92 169.104 301.498 59.6343 -185.866 250.407 379.825 274.544 -497.608 PRESSAVG: 44445000 43.6823 -3.13254 -21.8985 -3.13254 -4.86021 -39.9581 -21.8985 -39.9581 11.0705 GPRESSAVG: 44445000 44.1057 -2.82031 -22.4387 -1.88432 -5.64842 -42.2712 -22.7657 -40.2864 10.2755 TIMING: 44445000 CPU: 29802.9, 0.008367/step Wall: 29802.9, 0.008367/step, 12.9107 hours remaining, 3845.406250 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: 44445000 1877.2019 10406.1772 6826.3886 86.0715 -67658.6324 -702.9948 0.0000 0.0000 22080.5430 -27085.2451 312.0313 -49165.7881 -26909.9356 312.0030 -147.8745 -110.5178 310768.4663 16.6309 16.2442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44445000 LDB: ============= START OF LOAD BALANCING ============== 29806 LDB: ============== END OF LOAD BALANCING =============== 29806 LDB: =============== DONE WITH MIGRATION ================ 29806 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29806.3 LDB: Largest compute 952 load 0.042115 is 14.2% of average load 0.296241 LDB: Average compute 0.010210 is 3.4% of average load 0.296241 LDB: TIME 29806.3 LOAD: AVG 0.296241 MAX 0.319597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29806.3 LOAD: AVG 0.296241 MAX 0.319597 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29806.3 LOAD: AVG 0.296241 MAX 0.311788 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29806.3 LDB: =============== DONE WITH MIGRATION ================ 29806.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44445500 473.648 456.997 -245.432 456.997 241.76 87.7536 -245.432 87.7536 457.015 GPRESSURE: 44445500 477.701 390.916 -160.718 295.529 397.532 195.077 -140.962 -90.4938 347.986 PRESSAVG: 44445500 64.1028 -11.1039 -12.7829 -11.1039 15.2381 -15.2561 -12.7829 -15.2561 -3.76036 GPRESSAVG: 44445500 62.9039 -14.0183 -13.7216 -11.2893 14.6247 -14.607 -10.5868 -16.0231 -3.03147 TIMING: 44445500 CPU: 29807.1, 0.00838391/step Wall: 29807.1, 0.00838391/step, 12.9357 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44445500 1837.1359 10571.4692 6833.8144 81.1255 -67642.7742 -693.7493 0.0000 0.0000 21872.7374 -27140.2412 309.0947 -49012.9786 -26967.8200 311.2771 390.8076 407.7397 310185.4952 25.1935 24.8324 PRESSURE: 44446000 172.09 -148.073 102.345 -148.073 -597.722 348.409 102.345 348.409 -697.204 GPRESSURE: 44446000 168.991 -355.187 74.6667 -40.9781 -510.287 304.543 120.945 312.344 -676.696 PRESSAVG: 44446000 -42.6034 -5.95047 19.9124 -5.95047 20.5319 35.6879 19.9124 35.6879 -15.8591 GPRESSAVG: 44446000 -42.1965 -5.06923 19.9347 -8.13089 20.985 35.6199 21.0138 34.8074 -15.6659 TIMING: 44446000 CPU: 29811.3, 0.00837459/step Wall: 29811.3, 0.00837459/step, 12.9201 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44446000 1923.3601 10356.4857 6892.2726 77.2903 -67518.4689 -885.7020 0.0000 0.0000 22085.5919 -27069.1702 312.1027 -49154.7620 -26893.3493 311.3323 -374.2789 -339.3306 310625.3496 -12.6435 -12.2925 PRESSURE: 44446500 183.422 -35.7262 262.64 -35.7262 94.2942 315.815 262.64 315.815 1070.93 GPRESSURE: 44446500 260.624 -46.5302 379.414 -15.1192 181.65 239.107 280.732 398.332 940.071 PRESSAVG: 44446500 -61.09 -18.6645 -41.1032 -18.6645 4.1557 4.63254 -41.1032 4.63254 -4.61263 GPRESSAVG: 44446500 -60.0891 -19.1487 -42.0445 -16.1311 4.44081 4.2823 -40.5463 7.07669 -6.58672 TIMING: 44446500 CPU: 29815.4, 0.0083356/step Wall: 29815.4, 0.0083356/step, 12.8588 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44446500 1859.8674 10289.0352 6821.0916 87.5602 -67728.0959 -527.3279 0.0000 0.0000 21980.4924 -27217.3771 310.6174 -49197.8695 -27046.8314 310.9186 449.5477 460.7816 312002.2066 -20.5156 -20.7450 LDB: ============= START OF LOAD BALANCING ============== 29819.3 LDB: ============== END OF LOAD BALANCING =============== 29819.3 LDB: =============== DONE WITH MIGRATION ================ 29819.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29819.7 LDB: Largest compute 754 load 0.039606 is 13.3% of average load 0.297871 LDB: Average compute 0.010233 is 3.4% of average load 0.297871 LDB: TIME 29819.7 LOAD: AVG 0.297871 MAX 0.324458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29819.7 LOAD: AVG 0.297871 MAX 0.324458 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29819.7 LOAD: AVG 0.297871 MAX 0.313717 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29819.7 LDB: =============== DONE WITH MIGRATION ================ 29819.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44447000 8.76531 -7.50124 239.828 -7.50124 92.5708 -224.069 239.828 -224.069 -635.666 GPRESSURE: 44447000 -21.1145 56.9237 140.996 -24.3644 165.284 -250.877 490.969 -264.966 -572.601 PRESSAVG: 44447000 -46.0252 -45.6976 36.259 -45.6976 -46.222 31.396 36.259 31.396 14.7988 GPRESSAVG: 44447000 -44.9734 -44.4156 36.2918 -46.6696 -47.2246 29.768 37.9221 29.8984 14.0463 TIMING: 44447000 CPU: 29819.6, 0.00838631/step Wall: 29819.6, 0.00838631/step, 12.9359 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44447000 1909.8991 10334.9840 6877.6444 94.1587 -68025.5596 -391.2374 0.0000 0.0000 21770.5263 -27429.5845 307.6503 -49200.1107 -27262.0171 310.2425 -178.1100 -142.8105 311552.4292 -25.8162 -26.0506 PRESSURE: 44447500 -462.753 123.593 322.479 123.593 -425.427 92.9426 322.479 92.9426 -275.953 GPRESSURE: 44447500 -479.439 125.641 239.787 65.6644 -293.412 -46.341 285.083 197.681 -431.642 PRESSAVG: 44447500 -40.8979 5.99641 10.9075 5.99641 -32.569 19.3756 10.9075 19.3756 -9.96865 GPRESSAVG: 44447500 -41.8644 7.55428 9.02561 6.17697 -30.9182 20.3828 10.8144 18.4419 -9.68634 TIMING: 44447500 CPU: 29823.8, 0.00828321/step Wall: 29823.8, 0.00828321/step, 12.7757 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44447500 1867.0422 10334.5831 6870.0624 89.3822 -67557.8564 -796.6737 0.0000 0.0000 21988.9148 -27204.5454 310.7365 -49193.4602 -27026.8932 310.2379 -388.0445 -401.4976 310914.3258 -27.8118 -27.4897 PRESSURE: 44448000 -256.419 427.371 23.1894 427.371 -179.251 439.173 23.1894 439.173 -612.561 GPRESSURE: 44448000 -153.508 455.557 57.9264 328.4 -147.189 420.807 -90.4753 226.929 -634.867 PRESSAVG: 44448000 -72.2302 24.7362 -20.9434 24.7362 74.4766 8.05346 -20.9434 8.05346 -0.335347 GPRESSAVG: 44448000 -71.3001 23.4262 -19.9213 25.5554 73.3467 5.01545 -22.8183 6.10196 -0.954817 TIMING: 44448000 CPU: 29827.9, 0.00835576/step Wall: 29827.9, 0.00835576/step, 12.8864 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44448000 1942.9394 10423.8430 6885.4308 80.7751 -67513.0540 -759.1916 0.0000 0.0000 21928.1151 -27011.1421 309.8773 -48939.2572 -26837.0273 311.1162 -349.4104 -311.8548 311378.2376 0.6370 0.3639 LDB: ============= START OF LOAD BALANCING ============== 29832.7 LDB: ============== END OF LOAD BALANCING =============== 29832.7 LDB: =============== DONE WITH MIGRATION ================ 29832.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29833 LDB: Largest compute 754 load 0.040429 is 13.6% of average load 0.297845 LDB: Average compute 0.010222 is 3.4% of average load 0.297845 LDB: TIME 29833 LOAD: AVG 0.297845 MAX 0.3202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29833 LOAD: AVG 0.297845 MAX 0.3202 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29833 LOAD: AVG 0.297845 MAX 0.314047 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29833 LDB: =============== DONE WITH MIGRATION ================ 29833 Info: useSync: 1 useProxySync: 0 PRESSURE: 44448500 -236.319 421.22 -32.1938 421.22 -476.157 -91.9125 -32.1938 -91.9125 -280.794 GPRESSURE: 44448500 -185.926 393.8 -95.8262 274.133 -308.673 -151.049 129.851 -170.226 -465.763 PRESSAVG: 44448500 5.67346 11.5991 29.3846 11.5991 26.1115 22.4883 29.3846 22.4883 10.7209 GPRESSAVG: 44448500 3.93977 12.6773 27.791 12.2148 26.5868 22.1305 29.1963 23.4896 10.4198 TIMING: 44448500 CPU: 29832.1, 0.00836545/step Wall: 29832.1, 0.00836545/step, 12.9002 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44448500 1913.2190 10447.0966 6806.7937 86.4914 -67716.9280 -588.7168 0.0000 0.0000 22021.7268 -27030.3174 311.2001 -49052.0441 -26850.6642 311.0683 -331.0903 -320.1210 310777.2586 14.1686 13.6488 PRESSURE: 44449000 173.656 -465.145 60.8022 -465.145 421.006 247.975 60.8022 247.975 -426.64 GPRESSURE: 44449000 194.978 -517.155 217.752 -426.174 417.316 419.465 133.626 361.905 -401.172 PRESSAVG: 44449000 -8.1954 -36.449 -11.3283 -36.449 50.506 23.9193 -11.3283 23.9193 31.0631 GPRESSAVG: 44449000 -9.3003 -36.3088 -11.8863 -34.3366 51.3615 24.842 -9.47832 23.2734 31.7956 TIMING: 44449000 CPU: 29836.3, 0.00834035/step Wall: 29836.3, 0.00834035/step, 12.8604 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44449000 1854.5073 10500.9628 6836.6832 69.3163 -67889.4218 -516.1151 0.0000 0.0000 21935.1505 -27208.9169 309.9767 -49144.0674 -27031.8074 311.4998 56.0077 70.3741 310606.3984 24.4579 24.6189 PRESSURE: 44449500 125.16 230.395 -15.3591 230.395 306.417 181.497 -15.3591 181.497 -70.6702 GPRESSURE: 44449500 169.095 39.2714 -24.9151 171.025 258.296 84.2919 72.09 195.293 -54.4105 PRESSAVG: 44449500 -39.4795 -14.0405 -45.6519 -14.0405 71.373 3.45974 -45.6519 3.45974 3.64805 GPRESSAVG: 44449500 -38.2451 -14.001 -45.0696 -14.2077 69.6478 3.21205 -46.9072 4.54771 2.70515 TIMING: 44449500 CPU: 29840.5, 0.00836696/step Wall: 29840.5, 0.00836696/step, 12.9002 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44449500 1908.8268 10466.3065 6843.5057 86.4636 -67781.3617 -642.0622 0.0000 0.0000 22066.2566 -27052.0648 311.8294 -49118.3214 -26867.6918 311.3026 120.3024 124.3270 311175.9710 11.8472 11.3693 LDB: ============= START OF LOAD BALANCING ============== 29846 LDB: ============== END OF LOAD BALANCING =============== 29846 LDB: =============== DONE WITH MIGRATION ================ 29846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29846.4 LDB: Largest compute 952 load 0.040477 is 13.6% of average load 0.296907 LDB: Average compute 0.010190 is 3.4% of average load 0.296907 LDB: TIME 29846.4 LOAD: AVG 0.296907 MAX 0.319068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29846.4 LOAD: AVG 0.296907 MAX 0.319068 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29846.4 LOAD: AVG 0.296907 MAX 0.313091 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29846.4 LDB: =============== DONE WITH MIGRATION ================ 29846.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44450000 WRITING COORDINATES TO RESTART FILE AT STEP 44450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44450000 -326.877 -108.16 31.8832 -108.16 95.8132 204.775 31.8832 204.775 234.471 GPRESSURE: 44450000 -355.158 -161.75 -74.3809 56.56 -7.35211 306.719 98.0288 -245.678 424.212 PRESSAVG: 44450000 6.2603 8.28233 -69.5274 8.28233 3.38422 24.5372 -69.5274 24.5372 4.58149 GPRESSAVG: 44450000 7.6106 8.41439 -68.287 8.29704 3.44794 24.3447 -68.6869 23.1983 3.13791 TIMING: 44450000 CPU: 29844.7, 0.00838131/step Wall: 29844.7, 0.00838131/step, 12.9212 hours remaining, 3845.406250 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: 44450000 1864.1620 10392.0806 6863.8907 82.2879 -67356.8520 -747.0410 0.0000 0.0000 21836.4254 -27065.0463 308.5816 -48901.4718 -26894.1651 311.4246 1.1355 20.5673 312155.1655 4.7420 4.7322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44450000 PRESSURE: 44450500 -426.821 104.138 -191.572 104.138 583.085 127.224 -191.572 127.224 373.17 GPRESSURE: 44450500 -165.561 266.919 -147.531 -38.2877 388.903 64.3066 -405.056 134.905 423.337 PRESSAVG: 44450500 36.0774 30.5617 -39.2432 30.5617 -29.0086 25.1342 -39.2432 25.1342 -5.51462 GPRESSAVG: 44450500 36.8372 32.0665 -39.6953 29.4393 -29.0574 26.6213 -38.0415 25.455 -6.79388 TIMING: 44450500 CPU: 29848.8, 0.00831694/step Wall: 29848.8, 0.00831694/step, 12.8208 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44450500 1865.8587 10342.6629 6859.4639 80.1218 -67560.3632 -470.2492 0.0000 0.0000 21833.4354 -27049.0697 308.5393 -48882.5051 -26877.7938 310.3990 176.4779 215.5596 312039.9974 0.5181 0.3286 PRESSURE: 44451000 -161.716 145.276 240.492 145.276 -59.7963 244.289 240.492 244.289 109.755 GPRESSURE: 44451000 -107.191 253.437 281.586 180.914 2.06543 114.882 269.557 294.028 55.131 PRESSAVG: 44451000 -16.7977 -6.58839 24.1361 -6.58839 46.4519 -21.4626 24.1361 -21.4626 12.8474 GPRESSAVG: 44451000 -17.7772 -5.45251 22.2062 -6.57552 46.0536 -23.4819 23.2681 -22.2011 12.3969 TIMING: 44451000 CPU: 29853, 0.00835699/step Wall: 29853, 0.00835699/step, 12.8814 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44451000 1851.1034 10348.3293 6832.1387 84.4853 -67588.7448 -565.3989 0.0000 0.0000 22010.2342 -27027.8528 311.0377 -49038.0870 -26852.4590 310.5182 -37.2522 -16.6649 310924.6509 14.1672 13.5578 PRESSURE: 44451500 -341.007 526.598 92.6219 526.598 -215.75 -125.662 92.6219 -125.662 -50.2382 GPRESSURE: 44451500 -333.295 257.523 -80.4835 427.194 -188.295 17.5665 -1.63275 -11.3853 -17.8142 PRESSAVG: 44451500 -42.5428 -23.4892 13.5284 -23.4892 19.7219 -63.9268 13.5284 -63.9268 -13.6379 GPRESSAVG: 44451500 -42.8189 -25.1501 11.2884 -23.4721 20.8403 -61.9298 15.2052 -63.7328 -15.3852 TIMING: 44451500 CPU: 29857.2, 0.0083733/step Wall: 29857.2, 0.0083733/step, 12.9053 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44451500 1857.0953 10268.3496 6810.2605 73.1849 -67570.4907 -649.5078 0.0000 0.0000 22104.7264 -27106.3817 312.3731 -49211.1081 -26944.7799 310.7395 -202.3316 -179.8012 311298.9240 -12.1529 -12.4546 LDB: ============= START OF LOAD BALANCING ============== 29859.4 LDB: ============== END OF LOAD BALANCING =============== 29859.4 LDB: =============== DONE WITH MIGRATION ================ 29859.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29859.8 LDB: Largest compute 952 load 0.039823 is 13.4% of average load 0.296680 LDB: Average compute 0.010190 is 3.4% of average load 0.296680 LDB: TIME 29859.8 LOAD: AVG 0.29668 MAX 0.321931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29859.8 LOAD: AVG 0.29668 MAX 0.321931 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29859.8 LOAD: AVG 0.29668 MAX 0.312775 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29859.8 LDB: =============== DONE WITH MIGRATION ================ 29859.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44452000 -146.62 14.8158 153.545 14.8158 222.737 -112.09 153.545 -112.09 289.676 GPRESSURE: 44452000 -317.684 -147.349 205.786 -54.2853 253.997 -259.108 52.3279 -141.01 491.577 PRESSAVG: 44452000 -30.2187 -19.3057 7.05307 -19.3057 29.6191 -16.9759 7.05307 -16.9759 -2.41076 GPRESSAVG: 44452000 -30.5179 -20.9132 8.19635 -21.1335 28.8851 -17.8572 7.48763 -18.1174 -1.03514 TIMING: 44452000 CPU: 29861.4, 0.00836648/step Wall: 29861.4, 0.00836648/step, 12.8937 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44452000 1858.1140 10266.0707 6780.4931 92.2563 -67866.6882 -535.4061 0.0000 0.0000 22016.5776 -27388.5826 311.1274 -49405.1602 -27219.1760 309.1566 121.9308 142.6299 312204.0328 -1.0034 -0.8893 PRESSURE: 44452500 -148.695 66.691 -188.936 66.691 236.263 -25.3232 -188.936 -25.3232 333.621 GPRESSURE: 44452500 -134.522 158.707 -422.75 45.7318 342.937 20.1422 -221.491 -32.164 179.97 PRESSAVG: 44452500 1.71062 17.4555 13.4146 17.4555 21.1948 -57.1531 13.4146 -57.1531 -8.08289 GPRESSAVG: 44452500 0.961275 16.1349 15.0408 16.5907 20.6925 -56.8789 11.8086 -54.4169 -6.78414 TIMING: 44452500 CPU: 29865.6, 0.00834881/step Wall: 29865.6, 0.00834881/step, 12.8653 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44452500 1839.9298 10404.0880 6773.0052 80.0887 -67826.5996 -618.7609 0.0000 0.0000 22046.7523 -27301.4964 311.5538 -49348.2487 -27131.0765 309.8099 140.3961 129.4614 313654.5245 4.9408 4.9565 PRESSURE: 44453000 -96.1974 -172.967 -149.323 -172.967 -4.64976 -7.17944 -149.323 -7.17944 247.985 GPRESSURE: 44453000 93.1747 -308.836 -66.0494 -13.5385 36.0689 132.486 -109.991 -13.3802 42.7695 PRESSAVG: 44453000 -17.7218 -48.1171 6.81384 -48.1171 22.8455 17.36 6.81384 17.36 -13.7091 GPRESSAVG: 44453000 -17.6569 -47.3123 5.48806 -47.8543 25.2028 18.0456 7.01166 16.7351 -16.1738 TIMING: 44453000 CPU: 29869.7, 0.00831068/step Wall: 29869.7, 0.00831068/step, 12.8054 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44453000 1873.3278 10436.4521 6853.2828 79.4531 -67950.7006 -645.5597 0.0000 0.0000 21918.4292 -27435.3153 309.7404 -49353.7445 -27257.2204 309.7973 49.0461 57.3377 310666.4485 -2.8618 -2.8760 LDB: ============= START OF LOAD BALANCING ============== 29872.8 LDB: ============== END OF LOAD BALANCING =============== 29872.8 LDB: =============== DONE WITH MIGRATION ================ 29872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29873.1 LDB: Largest compute 754 load 0.039079 is 13.1% of average load 0.297563 LDB: Average compute 0.010201 is 3.4% of average load 0.297563 LDB: TIME 29873.1 LOAD: AVG 0.297563 MAX 0.315373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29873.1 LOAD: AVG 0.297563 MAX 0.315373 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29873.1 LOAD: AVG 0.297563 MAX 0.313658 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29873.1 LDB: =============== DONE WITH MIGRATION ================ 29873.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44453500 -244.172 -184.918 -235.629 -184.918 144.029 262.568 -235.629 262.568 89.4277 GPRESSURE: 44453500 -86.3886 9.4778 -54.4546 2.11157 107.339 253.259 -326.723 116.193 6.19137 PRESSAVG: 44453500 -54.8474 40.9564 117.122 40.9564 -0.00565349 -41.4837 117.122 -41.4837 -11.7137 GPRESSAVG: 44453500 -55.3036 41.6606 117.298 41.398 1.53199 -42.7603 116.981 -40.4586 -11.7042 TIMING: 44453500 CPU: 29873.9, 0.00836573/step Wall: 29873.9, 0.00836573/step, 12.889 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44453500 1915.6442 10271.5348 6879.7656 90.7342 -67844.7097 -441.7595 0.0000 0.0000 21985.6072 -27143.1831 310.6897 -49128.7904 -26971.4806 309.5785 -3.5716 9.0471 311645.7131 -22.1889 -21.8253 PRESSURE: 44454000 267.968 84.2618 226.231 84.2618 343.573 204.345 226.231 204.345 80.2371 GPRESSURE: 44454000 415.512 129.88 133.306 79.4933 307.334 212.16 198.759 45.3086 1.67263 PRESSAVG: 44454000 68.0339 29.0719 28.3402 29.0719 -13.5058 56.5246 28.3402 56.5246 -34.4271 GPRESSAVG: 44454000 67.8534 29.9206 27.5931 27.4538 -13.0895 55.98 28.3396 58.5196 -33.8654 TIMING: 44454000 CPU: 29878, 0.00829456/step Wall: 29878, 0.00829456/step, 12.7782 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44454000 1930.7130 10291.6176 6852.2336 83.8179 -67982.1128 -476.1556 0.0000 0.0000 21943.3401 -27356.5461 310.0924 -49299.8862 -27186.0027 310.3788 230.5928 241.5062 311344.3301 6.7003 6.9661 PRESSURE: 44454500 -193.398 171.997 -31.6224 171.997 -240.553 -61.3313 -31.6224 -61.3313 8.93017 GPRESSURE: 44454500 -168.254 330.187 56.3457 185.424 -176.851 -54.3974 -58.541 -66.4277 -29.7696 PRESSAVG: 44454500 15.1368 52.6916 -40.593 52.6916 30.0943 62.1751 -40.593 62.1751 4.15262 GPRESSAVG: 44454500 14.4916 50.4591 -40.263 52.0616 29.2381 60.8956 -39.7482 61.4593 2.97404 TIMING: 44454500 CPU: 29882.2, 0.0083418/step Wall: 29882.2, 0.0083418/step, 12.8498 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44454500 1908.8857 10319.4398 6879.7873 80.7428 -68005.7384 -487.1250 0.0000 0.0000 22053.9805 -27250.0273 311.6559 -49304.0078 -27076.7648 310.5181 -141.6739 -124.9583 311525.3622 16.4612 15.5679 LDB: ============= START OF LOAD BALANCING ============== 29886.1 LDB: ============== END OF LOAD BALANCING =============== 29886.1 LDB: =============== DONE WITH MIGRATION ================ 29886.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29886.4 LDB: Largest compute 90 load 0.041480 is 13.9% of average load 0.297513 LDB: Average compute 0.010206 is 3.4% of average load 0.297513 LDB: TIME 29886.4 LOAD: AVG 0.297513 MAX 0.319577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29886.5 LOAD: AVG 0.297513 MAX 0.319577 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29886.5 LOAD: AVG 0.297513 MAX 0.313798 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29886.5 LDB: =============== DONE WITH MIGRATION ================ 29886.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44455000 WRITING COORDINATES TO RESTART FILE AT STEP 44455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44455000 -324.986 474.914 -4.32899 474.914 -21.3695 152.042 -4.32899 152.042 -83.028 GPRESSURE: 44455000 -199.748 383.241 -98.267 399.366 -138.223 -21.3737 -16.1979 51.4723 -30.8599 PRESSAVG: 44455000 49.0659 46.6819 -52.9138 46.6819 -19.4389 -29.8735 -52.9138 -29.8735 -8.25051 GPRESSAVG: 44455000 45.7337 48.2767 -50.8017 46.311 -18.5801 -29.6973 -55.8219 -29.3642 -7.33875 TIMING: 44455000 CPU: 29886.4, 0.00842701/step Wall: 29886.4, 0.00842701/step, 12.9799 hours remaining, 3845.406250 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: 44455000 1939.3896 10305.7975 6840.3876 88.1806 -67802.2588 -582.8472 0.0000 0.0000 21975.6860 -27235.6647 310.5495 -49211.3507 -27063.0619 310.3351 -143.1278 -122.9437 310393.1817 7.1255 6.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44455000 PRESSURE: 44455500 -510.344 169.168 -111.245 169.168 -836.065 85.6586 -111.245 85.6586 -952.472 GPRESSURE: 44455500 -580.838 61.8991 -98.4905 246.988 -760.968 46.3553 72.7859 -69.1187 -908.324 PRESSAVG: 44455500 12.8744 -17.1881 -30.7901 -17.1881 -8.98407 12.5991 -30.7901 12.5991 -5.28192 GPRESSAVG: 44455500 15.0071 -16.3615 -28.2078 -19.4806 -9.12683 12.3844 -30.4263 13.653 -5.0964 TIMING: 44455500 CPU: 29890.6, 0.00839757/step Wall: 29890.6, 0.00839757/step, 12.9334 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44455500 1892.7637 10425.3418 6868.1110 82.1868 -67891.2301 -771.2007 0.0000 0.0000 21874.0123 -27520.0154 309.1127 -49394.0277 -27349.7400 309.6732 -766.2938 -750.0433 311393.2969 -0.4639 0.2613 PRESSURE: 44456000 -101.069 -368.754 235.464 -368.754 -207.455 -224.372 235.464 -224.372 -510.349 GPRESSURE: 44456000 -360.67 -275.986 446.232 -138.616 -27.0209 -234.622 205.111 -315.859 -407.064 PRESSAVG: 44456000 -44.6788 29.9607 -7.38008 29.9607 32.5278 17.5259 -7.38008 17.5259 34.925 GPRESSAVG: 44456000 -44.4309 30.1474 -7.96221 28.7711 33.0892 17.0965 -7.73536 18.2748 33.7677 TIMING: 44456000 CPU: 29894.8, 0.00835117/step Wall: 29894.8, 0.00835117/step, 12.8608 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44456000 1857.0705 10386.2130 6859.2355 78.8871 -67895.1552 -568.4923 0.0000 0.0000 21844.7384 -27437.5028 308.6990 -49282.2412 -27257.6987 309.1715 -272.9577 -264.9181 311380.0500 7.5913 7.4753 LDB: ============= START OF LOAD BALANCING ============== 29899.6 LDB: ============== END OF LOAD BALANCING =============== 29899.6 LDB: =============== DONE WITH MIGRATION ================ 29899.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29899.9 LDB: Largest compute 952 load 0.040728 is 13.7% of average load 0.297586 LDB: Average compute 0.010251 is 3.4% of average load 0.297586 LDB: TIME 29899.9 LOAD: AVG 0.297586 MAX 0.319809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29899.9 LOAD: AVG 0.297586 MAX 0.319809 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29899.9 LOAD: AVG 0.297586 MAX 0.31357 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29899.9 LDB: =============== DONE WITH MIGRATION ================ 29899.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44456500 348.987 255.934 -85.9941 255.934 113.469 427.152 -85.9941 427.152 -694.77 GPRESSURE: 44456500 452.553 82.8662 -0.155665 88.11 52.2594 395.994 -107.744 129.144 -688.077 PRESSAVG: 44456500 32.9605 20.1021 69.3698 20.1021 -23.356 89.0486 69.3698 89.0486 -3.11358 GPRESSAVG: 44456500 32.6729 19.7184 70.2646 20.409 -25.9023 87.4904 69.463 88.0065 -2.50434 TIMING: 44456500 CPU: 29899, 0.00842905/step Wall: 29899, 0.00842905/step, 12.9796 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44456500 1872.8039 10407.8439 6870.6521 83.9561 -67764.7174 -533.8523 0.0000 0.0000 21565.7510 -27497.5627 304.7565 -49063.3137 -27333.4737 309.1241 -77.4381 -61.0884 312186.1214 2.1636 1.4221 PRESSURE: 44457000 -453.107 94.8371 -3.54701 94.8371 128.139 155.717 -3.54701 155.717 342.005 GPRESSURE: 44457000 -257.955 46.8916 -270.267 87.6784 103.307 144.658 112.602 253.307 224.066 PRESSAVG: 44457000 11.0347 -0.766431 23.7536 -0.766431 -41.9287 58.198 23.7536 58.198 15.5488 GPRESSAVG: 44457000 10.4719 1.06758 21.4143 -1.71443 -40.2555 59.8507 22.1877 57.0356 14.1032 TIMING: 44457000 CPU: 29903.2, 0.00837878/step Wall: 29903.2, 0.00837878/step, 12.901 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44457000 1901.5854 10335.3823 6847.5695 84.1403 -67717.9680 -726.8842 0.0000 0.0000 21823.9134 -27452.2614 308.4047 -49276.1748 -27285.9793 309.4945 5.6787 23.1394 311058.0091 -5.1151 -5.2268 PRESSURE: 44457500 51.7474 241.582 -176.554 241.582 -323.434 -127.063 -176.554 -127.063 453.303 GPRESSURE: 44457500 98.8616 65.4824 -328.584 -48.2231 -274.503 -159.204 -28.2518 -2.17692 449.333 PRESSAVG: 44457500 51.4639 -7.08574 -48.4114 -7.08574 -51.2183 10.5064 -48.4114 10.5064 -21.2419 GPRESSAVG: 44457500 51.4267 -7.49762 -48.1172 -9.29296 -49.7111 10.5051 -47.4432 10.5314 -22.3426 TIMING: 44457500 CPU: 29907.4, 0.00840148/step Wall: 29907.4, 0.00840149/step, 12.9348 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44457500 1827.4902 10283.9106 6871.2098 83.6110 -68019.8104 -514.4009 0.0000 0.0000 22009.8736 -27458.1160 311.0326 -49467.9896 -27287.9186 309.6260 60.5388 91.2307 311301.4597 -6.9987 -6.8757 LDB: ============= START OF LOAD BALANCING ============== 29913 LDB: ============== END OF LOAD BALANCING =============== 29913 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29913 LDB: ============= START OF LOAD BALANCING ============== 29913.3 LDB: Largest compute 2937 load 0.039097 is 13.2% of average load 0.297258 LDB: Average compute 0.010217 is 3.4% of average load 0.297258 LDB: TIME 29913.3 LOAD: AVG 0.297258 MAX 0.32258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29913.3 LOAD: AVG 0.297258 MAX 0.32258 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29913.3 LOAD: AVG 0.297258 MAX 0.313216 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29913.3 LDB: =============== DONE WITH MIGRATION ================ 29913.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44458000 188.219 78.0155 19.5421 78.0155 -787.336 273.327 19.5421 273.327 208.831 GPRESSURE: 44458000 183.38 64.6669 71.9572 61.973 -620.235 228.999 -62.1476 157.461 69.805 PRESSAVG: 44458000 35.4703 -45.9254 -32.9846 -45.9254 -47.1926 17.9573 -32.9846 17.9573 -22.6483 GPRESSAVG: 44458000 35.0207 -45.5709 -33.0954 -45.0669 -47.662 18.0729 -35.2747 18.2183 -20.7979 TIMING: 44458000 CPU: 29911.6, 0.00840641/step Wall: 29911.6, 0.00840641/step, 12.9412 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44458000 1877.1366 10319.8090 6819.5265 81.3836 -67648.5539 -702.0538 0.0000 0.0000 21914.3902 -27338.3618 309.6833 -49252.7520 -27171.9592 308.8161 -130.0952 -122.3499 311125.2507 -11.4569 -11.1464 PRESSURE: 44458500 -455.909 213.18 3.15139 213.18 -652.99 200.271 3.15139 200.271 -160.845 GPRESSURE: 44458500 -412.619 261.04 -55.7331 179.928 -512.854 177.005 -118.583 -54.6594 -354.441 PRESSAVG: 44458500 86.1117 -50.6872 -46.4173 -50.6872 -58.6347 20.3195 -46.4173 20.3195 -6.85113 GPRESSAVG: 44458500 85.2535 -51.279 -44.8284 -51.3983 -57.239 20.2396 -45.3074 19.3607 -7.80434 TIMING: 44458500 CPU: 29915.8, 0.00837091/step Wall: 29915.8, 0.00837091/step, 12.8854 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44458500 1897.0065 10408.1629 6888.3220 93.1018 -67939.0006 -610.7166 0.0000 0.0000 21854.7237 -27408.4002 308.8401 -49263.1239 -27238.9988 309.4344 -423.2478 -426.6380 311729.9940 6.8753 6.7367 PRESSURE: 44459000 132.48 305.378 16.1229 305.378 -12.3697 -105.949 16.1229 -105.949 -269.728 GPRESSURE: 44459000 30.9404 66.2975 52.034 348.886 -21.4302 -151.895 -39.4985 135.574 -173.973 PRESSAVG: 44459000 43.9722 -3.25849 -36.8896 -3.25849 -98.5233 -8.90341 -36.8896 -8.90341 -34.6325 GPRESSAVG: 44459000 43.2298 -2.78641 -37.7343 -4.50232 -97.1004 -8.92291 -38.8177 -7.21222 -33.2127 TIMING: 44459000 CPU: 29920, 0.00837554/step Wall: 29920, 0.00837554/step, 12.8913 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44459000 1843.5008 10315.5691 6812.9009 88.4355 -67893.8436 -635.8235 0.0000 0.0000 21710.0263 -27759.2346 306.7953 -49469.2609 -27602.1334 308.6297 -49.8726 -54.8209 310164.0020 -29.7279 -29.0278 PRESSURE: 44459500 -620.907 -62.4679 135.93 -62.4679 -488.501 -50.4046 135.93 -50.4046 -259.554 GPRESSURE: 44459500 -584.764 -116.533 143.762 -25.426 -458.623 85.4334 208.643 20.9326 -252.869 PRESSAVG: 44459500 63.7122 -3.4737 -2.49627 -3.4737 -51.276 7.16557 -2.49627 7.16557 18.3879 GPRESSAVG: 44459500 64.2808 -3.16411 -2.89588 -1.10189 -49.7855 8.35632 -1.00657 6.15424 18.6115 TIMING: 44459500 CPU: 29924.2, 0.00838724/step Wall: 29924.2, 0.00838724/step, 12.9082 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44459500 1849.0325 10292.9039 6846.7806 92.9200 -67850.8489 -713.5002 0.0000 0.0000 21734.4509 -27748.2612 307.1405 -49482.7121 -27577.0033 308.0812 -456.3205 -432.0853 310140.4421 10.2747 11.0356 LDB: ============= START OF LOAD BALANCING ============== 29926.4 LDB: ============== END OF LOAD BALANCING =============== 29926.4 LDB: =============== DONE WITH MIGRATION ================ 29926.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29926.7 LDB: Largest compute 952 load 0.041211 is 13.9% of average load 0.297440 LDB: Average compute 0.010246 is 3.4% of average load 0.297440 LDB: TIME 29926.7 LOAD: AVG 0.29744 MAX 0.316387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29926.7 LOAD: AVG 0.29744 MAX 0.316387 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29926.7 LOAD: AVG 0.29744 MAX 0.313153 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29926.8 LDB: =============== DONE WITH MIGRATION ================ 29926.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44460000 WRITING COORDINATES TO RESTART FILE AT STEP 44460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44460000 361.785 -186.973 -17.5861 -186.973 333.662 143.02 -17.5861 143.02 834.057 GPRESSURE: 44460000 358.069 2.90454 53.5051 5.26853 384.393 276.087 13.6208 193.376 873.644 PRESSAVG: 44460000 -6.01856 54.2351 -10.0252 54.2351 -28.9391 20.2002 -10.0252 20.2002 -23.248 GPRESSAVG: 44460000 -7.12959 55.9446 -10.5253 56.5729 -30.382 21.1907 -7.9437 19.7733 -22.0152 TIMING: 44460000 CPU: 29928.4, 0.00845243/step Wall: 29928.4, 0.00845244/step, 13.0074 hours remaining, 3845.406250 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: 44460000 1785.3317 10355.3442 6881.1070 81.0736 -67770.2700 -631.3960 0.0000 0.0000 21792.4388 -27506.3706 307.9600 -49298.8095 -27342.6590 308.4109 509.8348 538.7019 311001.9010 -19.4019 -19.8422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44460000 PRESSURE: 44460500 -69.8332 129.068 -201.949 129.068 -360.18 222.487 -201.949 222.487 255.667 GPRESSURE: 44460500 108.788 95.4022 -289.645 98.3837 -378.79 279.429 -103.197 8.24496 137.058 PRESSAVG: 44460500 89.553 43.3151 -15.8227 43.3151 -46.2522 35.0862 -15.8227 35.0862 -18.0687 GPRESSAVG: 44460500 90.0608 41.7762 -15.4204 41.1627 -45.6034 34.7199 -15.4561 33.4134 -18.7234 TIMING: 44460500 CPU: 29932.6, 0.00839224/step Wall: 29932.6, 0.00839224/step, 12.9136 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44460500 1893.7004 10392.9215 6829.6196 76.1112 -67699.3502 -690.6478 0.0000 0.0000 21872.2970 -27325.3482 309.0885 -49197.6453 -27155.9299 310.2659 -58.1157 -44.3147 310872.4452 8.4107 8.5780 PRESSURE: 44461000 389.878 164.846 88.8767 164.846 477.364 5.93894 88.8767 5.93894 -262.239 GPRESSURE: 44461000 422.491 194.908 204.356 53.1245 294.54 12.296 64.9525 210.33 -41.225 PRESSAVG: 44461000 1.43748 29.207 16.6103 29.207 -44.1831 27.608 16.6103 27.608 -8.1219 GPRESSAVG: 44461000 1.02926 30.6325 15.2626 28.6102 -42.3176 27.9508 15.8299 30.2091 -9.1731 TIMING: 44461000 CPU: 29936.8, 0.00835789/step Wall: 29936.8, 0.00835789/step, 12.8595 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44461000 1830.9907 10291.3643 6799.2999 91.3766 -67838.1631 -598.4722 0.0000 0.0000 22023.3292 -27400.2747 311.2228 -49423.6039 -27233.5135 310.0912 201.6678 225.2688 310938.9076 -16.9558 -16.8205 LDB: ============= START OF LOAD BALANCING ============== 29939.8 LDB: ============== END OF LOAD BALANCING =============== 29939.8 LDB: =============== DONE WITH MIGRATION ================ 29939.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29940.2 LDB: Largest compute 952 load 0.041395 is 13.9% of average load 0.296843 LDB: Average compute 0.010197 is 3.4% of average load 0.296843 LDB: TIME 29940.2 LOAD: AVG 0.296843 MAX 0.324602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29940.2 LOAD: AVG 0.296843 MAX 0.324602 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29940.2 LOAD: AVG 0.296843 MAX 0.31312 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29940.2 LDB: =============== DONE WITH MIGRATION ================ 29940.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44461500 203.132 18.019 -73.2994 18.019 540.31 498.015 -73.2994 498.015 -34.1066 GPRESSURE: 44461500 235.171 55.6141 -280.217 -11.617 582.74 467.149 7.08407 435.213 -69.2247 PRESSAVG: 44461500 24.9489 51.8637 86.7833 51.8637 -27.7498 8.1243 86.7833 8.1243 6.54689 GPRESSAVG: 44461500 25.184 53.3994 87.7787 52.5702 -28.9707 8.48475 84.5532 5.64748 7.43985 TIMING: 44461500 CPU: 29941, 0.00841487/step Wall: 29941, 0.00841487/step, 12.946 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44461500 1840.8469 10265.3020 6868.5697 83.7471 -67695.8876 -599.5683 0.0000 0.0000 21974.9040 -27262.0861 310.5385 -49236.9902 -27094.5346 310.2099 236.4452 249.5623 312454.1967 1.2487 1.2177 PRESSURE: 44462000 -212.16 -103.572 389.372 -103.572 519.388 -9.27068 389.372 -9.27068 606.218 GPRESSURE: 44462000 -164.155 -196.119 378.753 135.001 397.32 142.513 334.151 -109.869 676.055 PRESSAVG: 44462000 -56.1346 77.591 -15.4411 77.591 -16.9244 46.1599 -15.4411 46.1599 -9.98364 GPRESSAVG: 44462000 -56.1905 73.5139 -17.3633 78.2789 -16.4065 45.5295 -16.4698 47.5637 -9.94027 TIMING: 44462000 CPU: 29945.2, 0.00843577/step Wall: 29945.2, 0.00843577/step, 12.977 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44462000 1846.0851 10284.5388 6810.4062 80.0899 -67806.4452 -595.4144 0.0000 0.0000 22060.0945 -27320.6452 311.7423 -49380.7397 -27163.0342 310.0369 304.4821 303.0733 311341.8783 -27.6809 -27.5124 PRESSURE: 44462500 181.915 404.049 63.3305 404.049 -272.244 -167.207 63.3305 -167.207 -56.0462 GPRESSURE: 44462500 71.3254 364.25 159.916 354.106 -135.122 -228.73 203.674 -153.421 -70.0328 PRESSAVG: 44462500 -21.8167 25.4273 2.13416 25.4273 41.5457 30.4001 2.13416 30.4001 -8.88156 GPRESSAVG: 44462500 -21.8789 26.26 0.32583 24.3397 40.4982 31.4633 1.42073 28.9855 -9.62077 TIMING: 44462500 CPU: 29949.4, 0.00841248/step Wall: 29949.4, 0.00841248/step, 12.94 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44462500 1853.3747 10482.2866 6808.7823 96.7843 -67722.6437 -712.3183 0.0000 0.0000 22048.0534 -27145.6807 311.5722 -49193.7341 -26975.1390 310.8105 -48.7918 -44.6100 311176.0494 3.6158 2.9995 LDB: ============= START OF LOAD BALANCING ============== 29953.3 LDB: ============== END OF LOAD BALANCING =============== 29953.3 LDB: =============== DONE WITH MIGRATION ================ 29953.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29953.7 LDB: Largest compute 128 load 0.042280 is 14.2% of average load 0.297014 LDB: Average compute 0.010225 is 3.4% of average load 0.297014 LDB: TIME 29953.7 LOAD: AVG 0.297014 MAX 0.319387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29953.7 LOAD: AVG 0.297014 MAX 0.319387 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29953.7 LOAD: AVG 0.297014 MAX 0.313209 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29953.7 LDB: =============== DONE WITH MIGRATION ================ 29953.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44463000 -441.34 -124.458 -448.95 -124.458 148.971 118.156 -448.95 118.156 -130.517 GPRESSURE: 44463000 -420.42 -291.372 -306.709 -205.013 200.376 -143.223 -128.546 499.149 -121.738 PRESSAVG: 44463000 21.4964 23.4426 13.5295 23.4426 5.26353 -27.6456 13.5295 -27.6456 -5.34756 GPRESSAVG: 44463000 22.2017 24.7086 13.2133 25.3946 6.99981 -25.2716 13.9692 -25.9958 -6.89386 TIMING: 44463000 CPU: 29953.6, 0.0084445/step Wall: 29953.6, 0.0084445/step, 12.9881 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44463000 1887.9218 10409.0687 6854.6660 82.7152 -67984.3524 -592.8264 0.0000 0.0000 21806.4661 -27536.3412 308.1582 -49342.8072 -27368.6350 309.9366 -140.9622 -113.9272 310891.8909 7.1375 7.4359 PRESSURE: 44463500 61.7071 -24.8686 179.18 -24.8686 -170.598 -39.1873 179.18 -39.1873 -228.354 GPRESSURE: 44463500 137.245 -113.097 196.273 -38.8713 -181.858 -139.213 14.9255 166.212 -334.931 PRESSAVG: 44463500 59.1308 87.329 19.3644 87.329 20.0643 3.74792 19.3644 3.74792 13.1182 GPRESSAVG: 44463500 58.7777 88.3447 18.7707 86.7536 19.3897 3.34953 19.2574 3.85819 13.1497 TIMING: 44463500 CPU: 29957.8, 0.00841574/step Wall: 29957.8, 0.00841574/step, 12.9427 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44463500 1877.9594 10444.0826 6807.2674 80.5711 -67887.5181 -600.0661 0.0000 0.0000 21753.6871 -27524.0166 307.4123 -49277.7037 -27362.6138 309.7297 -112.4151 -126.5146 310268.3225 30.7711 30.4390 PRESSURE: 44464000 377.507 55.9384 -4.23424 55.9384 57.5747 145.795 -4.23424 145.795 -864.49 GPRESSURE: 44464000 332.891 -68.4079 0.756301 20.4181 185.213 68.4899 55.4008 330.824 -901.475 PRESSAVG: 44464000 -26.14 85.1948 25.2205 85.1948 4.82903 16.4551 25.2205 16.4551 -39.1636 GPRESSAVG: 44464000 -25.0843 82.9503 23.4324 84.8274 5.13763 15.3919 26.9351 16.8606 -39.1481 TIMING: 44464000 CPU: 29962, 0.00840248/step Wall: 29962, 0.00840248/step, 12.9211 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44464000 1875.6805 10364.9843 6845.1732 87.0581 -67782.5448 -649.2632 0.0000 0.0000 21867.6822 -27391.2296 309.0233 -49258.9119 -27216.9084 309.4887 -143.1362 -127.7904 311720.9521 -20.1582 -19.6982 LDB: ============= START OF LOAD BALANCING ============== 29966.8 LDB: ============== END OF LOAD BALANCING =============== 29966.8 LDB: =============== DONE WITH MIGRATION ================ 29966.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29967.1 LDB: Largest compute 952 load 0.042849 is 14.4% of average load 0.297761 LDB: Average compute 0.010216 is 3.4% of average load 0.297761 LDB: TIME 29967.1 LOAD: AVG 0.297761 MAX 0.327667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29967.1 LOAD: AVG 0.297761 MAX 0.327667 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29967.1 LOAD: AVG 0.297761 MAX 0.313581 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29967.1 LDB: =============== DONE WITH MIGRATION ================ 29967.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44464500 -540.59 601.427 -408.038 601.427 -586.088 104.32 -408.038 104.32 -456.251 GPRESSURE: 44464500 -456.093 559.119 -309.013 671.182 -499.653 -5.32477 -330.099 351.378 -498.862 PRESSAVG: 44464500 -3.50297 118.021 -3.06694 118.021 -9.63456 36.9486 -3.06694 36.9486 -12.0577 GPRESSAVG: 44464500 -4.18539 119.342 -1.37497 119.202 -12.3596 38.7379 -4.18539 36.841 -13.2632 TIMING: 44464500 CPU: 29966.2, 0.008425/step Wall: 29966.2, 0.008425/step, 12.9546 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44464500 1886.8415 10437.1244 6907.5026 85.2379 -67762.0752 -620.0390 0.0000 0.0000 22024.0291 -27041.3787 311.2327 -49065.4078 -26865.8572 310.4160 -527.6430 -484.8694 310796.9891 -8.3984 -9.9360 WRITING COORDINATES TO DCD FILE AT STEP 44465000 WRITING COORDINATES TO RESTART FILE AT STEP 44465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44465000 164.957 35.1431 -76.3823 35.1431 -111.982 -88.6623 -76.3823 -88.6623 -470.192 GPRESSURE: 44465000 67.0803 165.628 -100.528 122.956 96.5149 -277.868 50.8465 108.205 -514.678 PRESSAVG: 44465000 -35.9666 47.2003 6.70667 47.2003 46.0958 22.0706 6.70667 22.0706 -6.14421 GPRESSAVG: 44465000 -36.8479 45.9651 6.60677 48.4513 44.566 21.7411 6.70752 20.5862 -4.17652 TIMING: 44465000 CPU: 29970.4, 0.00840462/step Wall: 29970.4, 0.00840462/step, 12.9221 hours remaining, 3845.406250 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: 44465000 1896.2510 10366.1972 6854.9226 73.3337 -67634.9305 -635.7098 0.0000 0.0000 22186.5146 -26893.4212 313.5288 -49079.9358 -26721.5293 310.9788 -139.0722 -117.0276 310388.2731 1.3283 1.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44465000 PRESSURE: 44465500 -283.387 123.644 137.088 123.644 131.851 133.144 137.088 133.144 -163.133 GPRESSURE: 44465500 -175.432 269.4 180.547 172.663 134.142 34.7052 85.9492 242.349 -186.604 PRESSAVG: 44465500 3.31768 99.6388 24.1759 99.6388 28.0507 14.7957 24.1759 14.7957 -36.0749 GPRESSAVG: 44465500 3.31617 99.846 24.0201 100.543 27.7678 15.6944 28.1091 15.8089 -36.5531 TIMING: 44465500 CPU: 29974.6, 0.00839608/step Wall: 29974.6, 0.00839608/step, 12.9078 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44465500 1889.1755 10376.0564 6856.0663 85.1273 -67553.4746 -612.9725 0.0000 0.0000 22054.1356 -26905.8861 311.6581 -48960.0217 -26739.3429 313.0645 -104.8895 -75.9648 312164.6666 -1.5688 -1.8230 LDB: ============= START OF LOAD BALANCING ============== 29980.2 LDB: ============== END OF LOAD BALANCING =============== 29980.2 LDB: =============== DONE WITH MIGRATION ================ 29980.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29980.6 LDB: Largest compute 952 load 0.040273 is 13.5% of average load 0.297533 LDB: Average compute 0.010236 is 3.4% of average load 0.297533 LDB: TIME 29980.6 LOAD: AVG 0.297533 MAX 0.325745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29980.6 LOAD: AVG 0.297533 MAX 0.325745 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29980.6 LOAD: AVG 0.297533 MAX 0.313839 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29980.6 LDB: =============== DONE WITH MIGRATION ================ 29980.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44466000 -38.2568 245.172 -264.261 245.172 186.138 6.54238 -264.261 6.54238 311.599 GPRESSURE: 44466000 194.403 333.393 -248.388 162.562 107.437 11.4327 -90.2865 196.571 176.19 PRESSAVG: 44466000 17.2092 70.1925 -49.774 70.1925 1.02061 -42.5857 -49.774 -42.5857 -34.2241 GPRESSAVG: 44466000 18.7264 68.7718 -49.9761 68.5966 0.130456 -42.5008 -51.2868 -43.2489 -33.5078 TIMING: 44466000 CPU: 29978.9, 0.00844411/step Wall: 29978.9, 0.00844411/step, 12.9805 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44466000 1867.4477 10300.1380 6876.7852 93.5822 -67673.9487 -557.3011 0.0000 0.0000 21979.2087 -27114.0881 310.5993 -49093.2968 -26939.5917 310.5490 153.1600 159.3432 310362.1737 -5.3314 -4.8836 PRESSURE: 44466500 433.417 -153.382 -242.802 -153.382 330.909 92.2789 -242.802 92.2789 -390.402 GPRESSURE: 44466500 331.222 -69.7162 -424.127 -119.624 308.198 -44.1986 -165.159 -9.07466 -216.957 PRESSAVG: 44466500 -14.7302 5.18438 -35.2817 5.18438 -7.52945 -8.40253 -35.2817 -8.40253 -2.27326 GPRESSAVG: 44466500 -16.3914 5.91759 -36.654 4.27142 -6.85652 -7.62 -34.1261 -8.14737 0.500851 TIMING: 44466500 CPU: 29983, 0.00831667/step Wall: 29983, 0.00831667/step, 12.7834 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44466500 1829.5184 10305.8800 6861.6249 80.2394 -67703.4559 -707.5875 0.0000 0.0000 22058.7249 -27275.0558 311.7230 -49333.7807 -27105.1290 310.4767 124.6415 140.8210 312168.0295 -8.1776 -7.5823 PRESSURE: 44467000 -244.877 368.549 -229.086 368.549 -753.574 -123.205 -229.086 -123.205 -484.257 GPRESSURE: 44467000 -237.791 376.23 -163.946 255.47 -749.974 20.188 -517.912 -19.0354 -477.345 PRESSAVG: 44467000 41.7752 88.3282 -123.42 88.3282 -96.2044 -57.4348 -123.42 -57.4348 -37.2945 GPRESSAVG: 44467000 42.4864 88.8775 -124 86.9396 -96.4819 -57.9146 -125.723 -56.8801 -37.6705 TIMING: 44467000 CPU: 29987.2, 0.0083773/step Wall: 29987.2, 0.0083773/step, 12.8754 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44467000 1865.4534 10444.3551 6874.2089 86.5358 -67731.3429 -706.9269 0.0000 0.0000 21909.5922 -27258.1244 309.6155 -49167.7166 -27089.1837 310.1869 -494.2360 -488.3701 310782.5571 -30.5746 -30.5553 PRESSURE: 44467500 -106.399 -37.8418 -99.0855 -37.8418 -102.416 188.595 -99.0855 188.595 318.021 GPRESSURE: 44467500 -218.377 25.5936 47.2736 -118.733 63.623 62.2876 -156.647 164.379 384.706 PRESSAVG: 44467500 -42.9081 15.6017 -51.1096 15.6017 -37.679 18.4568 -51.1096 18.4568 -3.21842 GPRESSAVG: 44467500 -44.3271 13.6003 -48.9369 16.0947 -34.978 18.7103 -51.2677 18.2358 -2.80953 TIMING: 44467500 CPU: 29991.4, 0.00839711/step Wall: 29991.4, 0.00839711/step, 12.9047 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44467500 1797.5219 10392.5731 6852.6193 90.8726 -67727.8330 -751.4403 0.0000 0.0000 21992.7423 -27352.9442 310.7905 -49345.6865 -27180.6299 309.9758 36.4020 76.6507 310790.8752 -27.9352 -27.3715 LDB: ============= START OF LOAD BALANCING ============== 29993.6 LDB: ============== END OF LOAD BALANCING =============== 29993.6 LDB: =============== DONE WITH MIGRATION ================ 29993.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29994 LDB: Largest compute 952 load 0.041580 is 14.0% of average load 0.297132 LDB: Average compute 0.010211 is 3.4% of average load 0.297132 LDB: TIME 29994 LOAD: AVG 0.297132 MAX 0.320945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 29994 LOAD: AVG 0.297132 MAX 0.320945 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 29994 LOAD: AVG 0.297132 MAX 0.312419 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 29994 LDB: =============== DONE WITH MIGRATION ================ 29994 Info: useSync: 1 useProxySync: 0 PRESSURE: 44468000 -85.9181 63.1508 -90.5449 63.1508 -1180.58 -44.2306 -90.5449 -44.2306 3.94359 GPRESSURE: 44468000 -73.3186 -95.8193 -32.8591 204.216 -1053.81 156.645 150.767 -150.897 -81.5639 PRESSAVG: 44468000 118.269 31.9014 51.6793 31.9014 -49.8534 -45.9079 51.6793 -45.9079 -1.12072 GPRESSAVG: 44468000 119.79 33.4711 54.0488 32.2694 -49.9137 -44.4276 50.6354 -45.7133 -2.20222 TIMING: 44468000 CPU: 29995.6, 0.00846825/step Wall: 29995.6, 0.00846825/step, 13.0129 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44468000 1865.7774 10307.8545 6834.7330 76.5597 -67837.1092 -664.6932 0.0000 0.0000 21816.6372 -27600.2406 308.3019 -49416.8777 -27427.9270 309.7762 -420.8503 -402.8968 310342.8007 22.4316 22.5580 PRESSURE: 44468500 390.327 -66.1122 -238.317 -66.1122 71.7561 -248.453 -238.317 -248.453 379.531 GPRESSURE: 44468500 360.499 -165.683 -63.8335 58.8547 27.1314 -231.822 -171.711 -243.249 556.897 PRESSAVG: 44468500 1.36726 -20.5654 1.18445 -20.5654 -17.8818 -23.4562 1.18445 -23.4562 -25.2307 GPRESSAVG: 44468500 0.927544 -20.3452 2.09478 -21.0745 -20.1749 -23.7037 1.87872 -22.3074 -26.6688 TIMING: 44468500 CPU: 29999.9, 0.00843813/step Wall: 29999.9, 0.00843813/step, 12.9654 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44468500 1803.6654 10345.9915 6834.3292 75.5647 -68048.1832 -430.6148 0.0000 0.0000 21961.4007 -27457.8465 310.3476 -49419.2472 -27275.5325 308.5825 280.5380 314.8425 309809.5050 -13.9151 -15.3054 PRESSURE: 44469000 147.283 -284.239 -351.792 -284.239 -55.9623 74.3519 -351.792 74.3519 158.283 GPRESSURE: 44469000 242.678 -193.019 -465.886 -160.857 -13.8816 82.6355 -80.4759 -22.4516 78.6376 PRESSAVG: 44469000 16.6389 -51.029 -87.4818 -51.029 1.18895 -24.0176 -87.4818 -24.0176 28.7592 GPRESSAVG: 44469000 16.1963 -50.4574 -88.932 -47.4226 1.80131 -25.8759 -87.9483 -20.9499 28.4237 TIMING: 44469000 CPU: 30004.1, 0.00841509/step Wall: 30004.1, 0.00841509/step, 12.9288 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44469000 1858.4313 10372.0302 6847.3043 93.5604 -67897.5313 -476.3915 0.0000 0.0000 21875.0328 -27327.5638 309.1271 -49202.5966 -27162.0477 308.8604 83.2012 102.4780 310065.7428 15.5290 15.4738 LDB: ============= START OF LOAD BALANCING ============== 30007.2 LDB: ============== END OF LOAD BALANCING =============== 30007.2 LDB: =============== DONE WITH MIGRATION ================ 30007.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30007.5 LDB: Largest compute 952 load 0.044104 is 14.9% of average load 0.296767 LDB: Average compute 0.010218 is 3.4% of average load 0.296767 LDB: TIME 30007.5 LOAD: AVG 0.296767 MAX 0.322082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30007.5 LOAD: AVG 0.296767 MAX 0.322082 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30007.5 LOAD: AVG 0.296767 MAX 0.312437 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30007.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30007.5 PRESSURE: 44469500 374.182 -15.3066 -281.459 -15.3066 472.294 149.836 -281.459 149.836 -39.8177 GPRESSURE: 44469500 400.752 -21.0302 -129.956 57.8963 437.706 267.195 -243.607 284.191 26.4259 PRESSAVG: 44469500 40.4885 -33.7169 7.89555 -33.7169 -49.0374 -33.6188 7.89555 -33.6188 -16.9382 GPRESSAVG: 44469500 40.8725 -35.4242 6.09165 -30.3613 -47.0712 -31.9032 9.00908 -35.2705 -18.8623 TIMING: 44469500 CPU: 30008.3, 0.00843266/step Wall: 30008.3, 0.00843266/step, 12.9547 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44469500 1940.8481 10369.7088 6835.6117 104.3333 -68130.5589 -253.7431 0.0000 0.0000 21948.8399 -27184.9603 310.1701 -49133.8001 -27013.5625 310.0021 268.8862 288.2947 310797.4536 -8.4957 -8.3537 WRITING COORDINATES TO DCD FILE AT STEP 44470000 WRITING COORDINATES TO RESTART FILE AT STEP 44470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44470000 -129.819 193.506 -144.956 193.506 -563.328 346.818 -144.956 346.818 -492.164 GPRESSURE: 44470000 -238.481 142.942 -53.3081 417.145 -526.457 336.418 -107.766 200.667 -410.094 PRESSAVG: 44470000 92.3048 -4.16508 86.8947 -4.16508 20.5312 -66.663 86.8947 -66.663 9.14334 GPRESSAVG: 44470000 91.3792 -0.309127 89.2691 -5.99895 20.667 -64.9436 86.1757 -66.6042 8.72961 TIMING: 44470000 CPU: 30012.5, 0.00838377/step Wall: 30012.5, 0.00838377/step, 12.8784 hours remaining, 3845.406250 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: 44470000 1894.4560 10352.5382 6850.0033 76.1616 -67639.1719 -684.4399 0.0000 0.0000 21954.9077 -27195.5448 310.2559 -49150.4526 -27028.4781 310.0882 -395.1038 -391.6772 311445.7781 40.6598 40.2586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44470000 PRESSURE: 44470500 75.1 -225.609 81.5042 -225.609 -250.161 107.309 81.5042 107.309 -75.5801 GPRESSURE: 44470500 116.434 -306.683 172.206 -235.585 -138.68 162.495 63.4057 45.904 -139.611 PRESSAVG: 44470500 1.09394 43.0788 18.072 43.0788 14.6558 -52.8064 18.072 -52.8064 33.7587 GPRESSAVG: 44470500 1.57294 42.5562 17.3613 41.9025 14.5401 -52.5907 17.5467 -51.9349 33.8547 TIMING: 44470500 CPU: 30016.7, 0.00834906/step Wall: 30016.7, 0.00834906/step, 12.8239 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44470500 1911.4856 10461.6131 6820.9054 70.4052 -67627.6250 -712.2996 0.0000 0.0000 21859.3170 -27216.1984 308.9050 -49075.5154 -27041.2841 310.8303 -83.5470 -53.9525 310548.8827 16.5028 16.6559 LDB: ============= START OF LOAD BALANCING ============== 30020.6 LDB: ============== END OF LOAD BALANCING =============== 30020.6 LDB: =============== DONE WITH MIGRATION ================ 30020.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30020.9 LDB: Largest compute 952 load 0.042990 is 14.4% of average load 0.297845 LDB: Average compute 0.010230 is 3.4% of average load 0.297845 LDB: TIME 30020.9 LOAD: AVG 0.297845 MAX 0.330595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30020.9 LOAD: AVG 0.297845 MAX 0.330595 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30020.9 LOAD: AVG 0.297845 MAX 0.313969 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30020.9 LDB: =============== DONE WITH MIGRATION ================ 30020.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44471000 -207.13 111.902 -6.91304 111.902 307.021 -391.73 -6.91304 -391.73 -28.9079 GPRESSURE: 44471000 -73.3816 -76.4346 -92.9524 51.6568 266.776 -440.367 -3.10702 -235.108 7.49225 PRESSAVG: 44471000 -40.5541 44.1325 -44.8103 44.1325 -64.436 17.6145 -44.8103 17.6145 31.5008 GPRESSAVG: 44471000 -41.3046 42.0934 -42.8931 46.8156 -63.1689 18.4629 -44.306 17.1058 30.0242 TIMING: 44471000 CPU: 30020.9, 0.00843887/step Wall: 30020.9, 0.00843887/step, 12.9607 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44471000 1879.1672 10367.5044 6833.5256 84.8063 -67815.4179 -635.1559 0.0000 0.0000 21994.7264 -27290.8438 310.8186 -49285.5702 -27125.1196 310.8631 23.6612 66.9621 310707.3329 -24.4965 -24.8165 PRESSURE: 44471500 -359.158 -330.216 478.557 -330.216 -498.059 441.329 478.557 441.329 -464.895 GPRESSURE: 44471500 -330.352 -596.603 422.976 -274.916 -406.923 505.855 88.1139 274.066 -540.79 PRESSAVG: 44471500 111.851 -52.7126 29.9677 -52.7126 -39.6313 17.8325 29.9677 17.8325 -24.0486 GPRESSAVG: 44471500 110.401 -50.7978 27.0697 -51.6306 -41.808 17.9018 29.4862 16.8094 -22.564 TIMING: 44471500 CPU: 30025.1, 0.00836048/step Wall: 30025.1, 0.00836048/step, 12.8391 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44471500 1913.5652 10240.5202 6829.1669 72.1933 -67912.6847 -526.3598 0.0000 0.0000 22022.4559 -27361.1430 311.2104 -49383.5989 -27195.4443 310.3697 -440.7039 -426.0215 310531.6944 16.0571 15.3430 PRESSURE: 44472000 256.434 246.706 -376.258 246.706 541.422 388.937 -376.258 388.937 -35.6621 GPRESSURE: 44472000 150.208 255.013 -310.964 175.986 671.089 418.035 -391.985 371.819 22.3068 PRESSAVG: 44472000 -30.7228 40.7051 16.2139 40.7051 49.029 -24.367 16.2139 -24.367 -0.094291 GPRESSAVG: 44472000 -29.949 41.0824 15.0181 40.6252 47.4329 -24.0561 16.1058 -24.5087 -0.469554 TIMING: 44472000 CPU: 30029.3, 0.00841664/step Wall: 30029.3, 0.00841664/step, 12.9242 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44472000 1801.5711 10409.9020 6807.9558 84.6026 -68179.9179 -359.8767 0.0000 0.0000 22167.4029 -27268.3601 313.2588 -49435.7630 -27085.2961 309.6858 254.0645 281.2013 311483.3511 6.0706 5.6714 LDB: ============= START OF LOAD BALANCING ============== 30034 LDB: ============== END OF LOAD BALANCING =============== 30034 LDB: =============== DONE WITH MIGRATION ================ 30034 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30034.3 LDB: Largest compute 952 load 0.042958 is 14.5% of average load 0.297051 LDB: Average compute 0.010178 is 3.4% of average load 0.297051 LDB: TIME 30034.4 LOAD: AVG 0.297051 MAX 0.321829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30034.4 LOAD: AVG 0.297051 MAX 0.321829 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30034.4 LOAD: AVG 0.297051 MAX 0.313145 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30034.4 LDB: =============== DONE WITH MIGRATION ================ 30034.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44472500 358.425 -192.976 -250.416 -192.976 590.431 363.643 -250.416 363.643 -238.474 GPRESSURE: 44472500 375.031 -171.659 -184.986 -162.615 644.446 387.549 -317.15 248.527 -224.914 PRESSAVG: 44472500 0.113265 -39.8017 -67.8591 -39.8017 -17.3898 3.19225 -67.8591 3.19225 -18.663 GPRESSAVG: 44472500 -1.77362 -38.9558 -69.0018 -39.3167 -17.9629 1.43631 -66.5295 2.36629 -15.8702 TIMING: 44472500 CPU: 30033.5, 0.00841815/step Wall: 30033.5, 0.00841815/step, 12.9254 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44472500 1789.9100 10370.1925 6772.6897 71.4696 -67711.6029 -572.5685 0.0000 0.0000 21895.7842 -27384.1253 309.4204 -49279.9096 -27207.0225 310.1309 236.7943 264.8544 311711.2871 -11.9799 -11.8689 PRESSURE: 44473000 -151.224 -176.264 -142.932 -176.264 -236.137 204.263 -142.932 204.263 -360.517 GPRESSURE: 44473000 -113.642 90.817 -80.4148 -258.655 -207.129 315.278 -284.399 41.5621 -334.076 PRESSAVG: 44473000 9.36911 21.1325 -25.0374 21.1325 14.7581 -43.3981 -25.0374 -43.3981 12.952 GPRESSAVG: 44473000 9.85524 19.9155 -24.3414 19.7402 15.1379 -43.3089 -25.9324 -43.1328 11.3797 TIMING: 44473000 CPU: 30037.7, 0.00842/step Wall: 30037.7, 0.00842/step, 12.927 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44473000 1887.0248 10332.5812 6857.0147 91.5478 -67911.5903 -487.7784 0.0000 0.0000 22127.6318 -27103.5684 312.6967 -49231.2002 -26922.0619 310.5745 -249.2928 -218.2823 310946.6101 12.3597 12.1243 PRESSURE: 44473500 -97.0623 9.79363 -188.288 9.79363 61.3692 -316.567 -188.288 -316.567 -26.9749 GPRESSURE: 44473500 -85.2597 -110.735 -432.588 105.796 44.088 -180.293 -196.168 -179.407 -4.86474 PRESSAVG: 44473500 17.6687 -19.9629 55.4569 -19.9629 -55.907 18.7783 55.4569 18.7783 -1.56487 GPRESSAVG: 44473500 18.5438 -20.665 54.8865 -19.1485 -57.0189 19.7938 54.3755 19.5988 -1.78768 TIMING: 44473500 CPU: 30042, 0.00855787/step Wall: 30042, 0.00855787/step, 13.1375 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44473500 1905.3913 10418.1344 6863.6239 75.6804 -67895.7188 -617.5032 0.0000 0.0000 22059.1246 -27191.2674 311.7286 -49250.3920 -27017.7489 311.2424 -20.8893 -15.3455 310072.6178 -13.2677 -13.4209 LDB: ============= START OF LOAD BALANCING ============== 30047.6 LDB: ============== END OF LOAD BALANCING =============== 30047.6 LDB: =============== DONE WITH MIGRATION ================ 30047.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30048 LDB: Largest compute 952 load 0.041626 is 14.0% of average load 0.296870 LDB: Average compute 0.010233 is 3.4% of average load 0.296870 LDB: TIME 30048 LOAD: AVG 0.29687 MAX 0.321934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30048 LOAD: AVG 0.29687 MAX 0.321934 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30048 LOAD: AVG 0.29687 MAX 0.312526 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30048 LDB: =============== DONE WITH MIGRATION ================ 30048 Info: useSync: 1 useProxySync: 0 PRESSURE: 44474000 26.7523 107.687 -340.594 107.687 752.841 98.2561 -340.594 98.2561 310.128 GPRESSURE: 44474000 209.927 28.2303 -206.487 134.936 641.029 145.834 -328.393 200.639 312.999 PRESSAVG: 44474000 -3.7857 -40.2601 51.2509 -40.2601 -24.8569 -19.3452 51.2509 -19.3452 -16.7157 GPRESSAVG: 44474000 -3.08908 -39.9194 51.4151 -42.4625 -25.0241 -19.3997 48.4583 -20.1697 -18.5896 TIMING: 44474000 CPU: 30046.3, 0.00857394/step Wall: 30046.3, 0.00857394/step, 13.161 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44474000 1898.8684 10394.6566 6846.0791 110.0128 -68000.2369 -544.6485 0.0000 0.0000 22008.2847 -27286.9839 311.0102 -49295.2686 -27114.2965 311.2198 363.2402 387.9847 310213.1717 -15.1194 -15.5676 PRESSURE: 44474500 -271.124 -166.279 -374.351 -166.279 -505.609 -459.159 -374.351 -459.159 153.651 GPRESSURE: 44474500 -346.7 25.6506 -287.43 42.5837 -384.882 -368.925 -193.033 -220.763 166.093 PRESSAVG: 44474500 19.0051 43.4774 -19.081 43.4774 -30.7933 -44.9283 -19.081 -44.9283 -1.65381 GPRESSAVG: 44474500 17.5945 42.0188 -18.2296 45.0433 -29.8091 -44.9266 -18.4285 -44.9834 -1.36092 TIMING: 44474500 CPU: 30050.4, 0.00834436/step Wall: 30050.4, 0.00834436/step, 12.8074 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44474500 1928.2511 10552.4106 6822.2931 82.0942 -67994.5048 -677.6052 0.0000 0.0000 22068.4419 -27218.6190 311.8603 -49287.0610 -27047.3996 311.1580 -207.6938 -188.4962 310349.4440 -4.4807 -4.5252 WRITING COORDINATES TO DCD FILE AT STEP 44475000 WRITING COORDINATES TO RESTART FILE AT STEP 44475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44475000 -201.609 91.1288 -168.166 91.1288 9.79455 -4.26572 -168.166 -4.26572 -344.497 GPRESSURE: 44475000 -39.4143 26.8906 -93.5518 82.1332 31.0109 58.642 -207.842 -63.8224 -389.488 PRESSAVG: 44475000 15.4443 73.8999 -0.366355 73.8999 -6.79906 -65.0139 -0.366355 -65.0139 24.3818 GPRESSAVG: 44475000 14.2235 74.9528 0.117651 71.634 -7.75546 -63.9783 0.0694051 -64.8165 23.5644 TIMING: 44475000 CPU: 30054.6, 0.00839587/step Wall: 30054.6, 0.00839587/step, 12.8853 hours remaining, 3845.406250 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: 44475000 1871.7186 10371.4846 6894.7194 75.8632 -68045.3642 -463.0020 0.0000 0.0000 21978.3742 -27316.2063 310.5875 -49294.5805 -27138.0431 310.7740 -178.7702 -132.6305 310745.1436 11.0090 10.0108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44475000 PRESSURE: 44475500 12.2517 281.764 330.761 281.764 -158.747 -113.575 330.761 -113.575 -767.571 GPRESSURE: 44475500 79.1191 169.967 272.835 422.772 -248.106 25.2692 248.802 -243.786 -660.201 PRESSAVG: 44475500 22.3484 42.0196 38.5099 42.0196 25.7323 -29.1935 38.5099 -29.1935 18.3311 GPRESSAVG: 44475500 20.1637 42.8243 35.9462 43.8863 25.5099 -29.3848 41.4558 -30.4179 20.7659 TIMING: 44475500 CPU: 30058.8, 0.00840164/step Wall: 30058.8, 0.00840164/step, 12.893 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44475500 1890.6785 10455.1454 6770.3669 81.4662 -67916.1929 -792.1600 0.0000 0.0000 21898.3822 -27612.3138 309.4571 -49510.6960 -27438.1510 309.3230 -304.6887 -276.3960 310498.4729 22.1373 22.1465 LDB: ============= START OF LOAD BALANCING ============== 30061.1 LDB: ============== END OF LOAD BALANCING =============== 30061.1 LDB: =============== DONE WITH MIGRATION ================ 30061.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30061.4 LDB: Largest compute 952 load 0.040325 is 13.5% of average load 0.297683 LDB: Average compute 0.010227 is 3.4% of average load 0.297683 LDB: TIME 30061.4 LOAD: AVG 0.297683 MAX 0.330307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30061.4 LOAD: AVG 0.297683 MAX 0.330307 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30061.4 LOAD: AVG 0.297683 MAX 0.313747 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30061.4 LDB: =============== DONE WITH MIGRATION ================ 30061.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44476000 25.8049 -25.2793 9.34198 -25.2793 483.707 202.423 9.34198 202.423 11.3565 GPRESSURE: 44476000 58.6811 -66.5526 86.5828 -130.163 420.421 123.076 147.276 233.825 72.6278 PRESSAVG: 44476000 -8.27662 3.46606 42.0434 3.46606 -7.73488 -41.3448 42.0434 -41.3448 -41.8074 GPRESSAVG: 44476000 -11.3494 2.5721 42.7238 2.82883 -6.28665 -42.0602 40.8742 -43.2759 -42.5916 TIMING: 44476000 CPU: 30063, 0.00839487/step Wall: 30063, 0.00839487/step, 12.8815 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44476000 1847.0952 10471.4497 6855.1064 93.9555 -67953.8490 -675.8433 0.0000 0.0000 21920.1521 -27441.9335 309.7647 -49362.0856 -27272.7467 309.1028 173.6227 183.9100 310164.9322 -19.2730 -20.0759 PRESSURE: 44476500 127.582 -151.733 83.5161 -151.733 -151.816 -223.731 83.5161 -223.731 776.347 GPRESSURE: 44476500 72.3258 -134.879 229.975 -226.004 -46.1621 -204.522 -32.2152 -235.011 775.188 PRESSAVG: 44476500 -19.2079 19.9926 42.4479 19.9926 -8.65727 -12.4179 42.4479 -12.4179 24.348 GPRESSAVG: 44476500 -17.6226 21.5978 43.0283 19.7484 -7.98774 -12.0411 41.1348 -12.8547 25.0556 TIMING: 44476500 CPU: 30067.2, 0.00838989/step Wall: 30067.2, 0.00838989/step, 12.8726 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44476500 1907.6578 10425.2054 6911.6655 75.4645 -68175.1188 -397.7801 0.0000 0.0000 21965.0046 -27287.9012 310.3986 -49252.9058 -27111.4719 310.6031 250.7043 267.1171 311191.1475 -1.1724 -0.1849 PRESSURE: 44477000 333.727 -590.295 -84.7635 -590.295 -616.336 179.085 -84.7635 179.085 437.702 GPRESSURE: 44477000 353.239 -442.139 -86.0612 -333.843 -413.834 62.77 -103.563 322.999 328.409 PRESSAVG: 44477000 -6.10297 12.116 63.3535 12.116 -48.5798 -45.8954 63.3535 -45.8954 37.2417 GPRESSAVG: 44477000 -6.20673 9.11279 63.8848 12.1369 -50.8679 -45.4591 65.6173 -43.7528 39.3954 TIMING: 44477000 CPU: 30071.4, 0.00835285/step Wall: 30071.4, 0.00835285/step, 12.8147 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44477000 1807.3907 10358.5301 6860.9083 89.3577 -67768.0645 -644.1819 0.0000 0.0000 21959.2406 -27336.8189 310.3171 -49296.0595 -27157.6431 309.5917 51.6979 89.2715 311343.9605 -5.8137 -5.8931 LDB: ============= START OF LOAD BALANCING ============== 30074.5 LDB: ============== END OF LOAD BALANCING =============== 30074.5 LDB: =============== DONE WITH MIGRATION ================ 30074.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30074.8 LDB: Largest compute 132 load 0.042296 is 14.3% of average load 0.296500 LDB: Average compute 0.010210 is 3.4% of average load 0.296500 LDB: TIME 30074.8 LOAD: AVG 0.2965 MAX 0.321604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30074.8 LOAD: AVG 0.2965 MAX 0.321604 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30074.8 LOAD: AVG 0.2965 MAX 0.312076 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30074.8 LDB: =============== DONE WITH MIGRATION ================ 30074.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44477500 -84.2833 44.1223 147.359 44.1223 33.551 28.7207 147.359 28.7207 -218.99 GPRESSURE: 44477500 -80.8953 -87.9685 292.359 -137.92 155.473 -15.3895 266.862 -45.8203 -225.668 PRESSAVG: 44477500 -11.0962 -34.0164 -34.3836 -34.0164 -55.7238 29.8057 -34.3836 29.8057 14.7612 GPRESSAVG: 44477500 -10.9121 -33.3619 -35.1279 -32.5232 -55.3523 29.5465 -37.2055 30.9343 15.0241 TIMING: 44477500 CPU: 30075.6, 0.0083788/step Wall: 30075.6, 0.0083788/step, 12.8533 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44477500 1934.9455 10402.8856 6882.0337 82.9288 -67807.4334 -802.4487 0.0000 0.0000 21719.5213 -27587.5673 306.9295 -49307.0886 -27417.8784 309.5296 -89.9075 -50.3633 310997.6838 -17.3529 -17.0801 PRESSURE: 44478000 -226.44 -127.951 377.424 -127.951 -452.28 -87.4789 377.424 -87.4789 -464.862 GPRESSURE: 44478000 -176.267 26.3128 90.8645 -207.773 -410.251 -43.0606 254.906 191.564 -495.95 PRESSAVG: 44478000 57.3533 -49.2271 19.0661 -49.2271 -57.0481 -43.5152 19.0661 -43.5152 -13.4706 GPRESSAVG: 44478000 56.7788 -48.2459 19.3334 -46.5594 -56.9753 -43.3622 19.1604 -43.0425 -12.8389 TIMING: 44478000 CPU: 30079.8, 0.00834518/step Wall: 30079.8, 0.00834518/step, 12.8006 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44478000 1905.0984 10320.4728 6891.7663 90.2880 -67683.1390 -737.9012 0.0000 0.0000 21750.2864 -27463.1283 307.3643 -49213.4147 -27293.6305 308.5119 -381.1939 -360.8228 311786.7846 -4.3885 -4.3451 PRESSURE: 44478500 180.961 75.4452 -384.195 75.4452 -15.7941 -103.565 -384.195 -103.565 -150.354 GPRESSURE: 44478500 252.053 122.062 -321.609 171.483 79.1896 -224.505 -422.851 -24.8816 -238.972 PRESSAVG: 44478500 70.0716 14.1069 15.0298 14.1069 31.3002 19.8993 15.0298 19.8993 -28.7842 GPRESSAVG: 44478500 70.5637 13.8614 14.4101 16.2822 30.3493 20.5165 15.9496 19.4869 -31.6053 TIMING: 44478500 CPU: 30083.9, 0.00834938/step Wall: 30083.9, 0.00834938/step, 12.8059 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44478500 1907.4503 10392.4084 6819.7821 66.8715 -68141.6721 -535.3111 0.0000 0.0000 22040.6589 -27449.8119 311.4677 -49490.4709 -27277.3499 309.5861 4.9377 30.7571 310860.4369 24.1959 23.1026 LDB: ============= START OF LOAD BALANCING ============== 30087.8 LDB: ============== END OF LOAD BALANCING =============== 30087.8 LDB: =============== DONE WITH MIGRATION ================ 30087.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30088.2 LDB: Largest compute 952 load 0.042222 is 14.2% of average load 0.296912 LDB: Average compute 0.010204 is 3.4% of average load 0.296912 LDB: TIME 30088.2 LOAD: AVG 0.296912 MAX 0.329558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30088.2 LOAD: AVG 0.296912 MAX 0.329558 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30088.2 LOAD: AVG 0.296912 MAX 0.312927 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30088.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30088.2 PRESSURE: 44479000 -245.476 -42.7567 225.334 -42.7567 89.0104 -323.521 225.334 -323.521 233.981 GPRESSURE: 44479000 -234.424 -104.46 122.178 -144.222 47.9372 -342.356 189.937 -434.971 272.214 PRESSAVG: 44479000 54.5903 40.5701 -5.74846 40.5701 -22.8098 -58.4393 -5.74846 -58.4393 -19.2029 GPRESSAVG: 44479000 53.0124 38.3836 -6.7764 36.5593 -22.6678 -59.2254 -5.84913 -56.6454 -17.3305 TIMING: 44479000 CPU: 30088.1, 0.00839766/step Wall: 30088.1, 0.00839766/step, 12.8787 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44479000 1894.5351 10312.9655 6866.9368 79.4893 -67926.1645 -628.4113 0.0000 0.0000 21951.9636 -27448.6856 310.2143 -49400.6491 -27271.7208 310.3910 25.8384 28.5760 310275.0959 4.1925 4.3380 PRESSURE: 44479500 -68.3527 390.666 467.514 390.666 -616.357 516.979 467.514 516.979 -555.715 GPRESSURE: 44479500 -317.879 324.487 664.533 430.788 -602.313 448.506 413.764 604.989 -270.976 PRESSAVG: 44479500 25.2223 27.0813 21.9649 27.0813 -58.8115 -19.4334 21.9649 -19.4334 -17.5654 GPRESSAVG: 44479500 25.6992 27.2966 24.2466 26.0331 -58.7577 -20.3224 20.8402 -18.6376 -16.8812 TIMING: 44479500 CPU: 30092.3, 0.00837579/step Wall: 30092.3, 0.00837579/step, 12.844 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44479500 1869.8419 10440.9565 6857.4573 83.5567 -67642.9708 -883.7974 0.0000 0.0000 21957.4125 -27317.5433 310.2913 -49274.9558 -27143.5226 310.1953 -413.4750 -397.0559 310693.0622 -17.0516 -16.6466 WRITING COORDINATES TO DCD FILE AT STEP 44480000 WRITING COORDINATES TO RESTART FILE AT STEP 44480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44480000 -242.754 -48.8516 -170.945 -48.8516 -350.014 191.767 -170.945 191.767 255.353 GPRESSURE: 44480000 -267.239 -51.5362 -226.236 -28.2647 -192.635 128.793 -47.1541 -79.9059 198.134 PRESSAVG: 44480000 -17.1508 85.5637 -17.437 85.5637 -14.1673 16.5906 -17.437 16.5906 16.1953 GPRESSAVG: 44480000 -19.413 83.9521 -16.3649 88.0222 -14.2459 16.7518 -19.22 16.091 14.4476 TIMING: 44480000 CPU: 30096.5, 0.00840509/step Wall: 30096.5, 0.00840509/step, 12.8878 hours remaining, 3845.406250 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: 44480000 1921.8130 10358.8045 6820.2944 77.2784 -67498.6081 -778.5438 0.0000 0.0000 21739.4797 -27359.4819 307.2116 -49098.9616 -27193.8622 309.8179 -112.4715 -87.2467 312313.3758 -5.0409 -6.4038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44480000 LDB: ============= START OF LOAD BALANCING ============== 30101.3 LDB: ============== END OF LOAD BALANCING =============== 30101.3 LDB: =============== DONE WITH MIGRATION ================ 30101.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30101.6 LDB: Largest compute 952 load 0.040734 is 13.8% of average load 0.295875 LDB: Average compute 0.010161 is 3.4% of average load 0.295875 LDB: TIME 30101.6 LOAD: AVG 0.295875 MAX 0.316096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30101.6 LOAD: AVG 0.295875 MAX 0.316096 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30101.6 LOAD: AVG 0.295875 MAX 0.311817 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30101.6 LDB: =============== DONE WITH MIGRATION ================ 30101.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44480500 -1074.58 -445.828 44.6456 -445.828 -293.701 101.257 44.6456 101.257 -605.358 GPRESSURE: 44480500 -1057.66 -447.975 125.494 -385.772 -266.596 83.1717 248.052 192.449 -630.739 PRESSAVG: 44480500 -19.0708 -11.5354 3.80057 -11.5354 -3.71462 57.5497 3.80057 57.5497 -33.3264 GPRESSAVG: 44480500 -19.418 -10.7918 1.01736 -10.569 -2.50755 58.1058 6.58795 56.1025 -33.4926 TIMING: 44480500 CPU: 30100.7, 0.00836107/step Wall: 30100.7, 0.00836107/step, 12.8192 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44480500 1919.2020 10425.2019 6830.6880 85.8741 -68040.3297 -480.0086 0.0000 0.0000 22028.5176 -27230.8547 311.2961 -49259.3723 -27062.1499 309.9069 -657.8813 -651.6640 311730.3139 -18.7039 -18.4727 PRESSURE: 44481000 470.792 -208.407 488.829 -208.407 -0.999175 -60.8921 488.829 -60.8921 -69.9327 GPRESSURE: 44481000 568.749 -205.478 394.296 2.26656 -100.029 -258.464 412.921 292.42 42.8284 PRESSAVG: 44481000 -19.3325 17.448 -9.57275 17.448 -16.8931 0.670132 -9.57275 0.670132 -16.9869 GPRESSAVG: 44481000 -16.8945 19.1975 -9.29506 17.1007 -18.6466 -1.47061 -10.0312 1.89066 -18.4212 TIMING: 44481000 CPU: 30104.9, 0.00832766/step Wall: 30104.9, 0.00832766/step, 12.7668 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44481000 1861.0470 10270.1933 6845.5146 72.8278 -67521.9465 -743.0733 0.0000 0.0000 21929.3848 -27286.0521 309.8952 -49215.4370 -27114.3305 311.0390 133.2869 170.5162 310702.3355 -17.7375 -17.9874 PRESSURE: 44481500 469.901 -7.29934 96.512 -7.29934 571.221 -41.0034 96.512 -41.0034 -307.852 GPRESSURE: 44481500 499.35 18.1022 25.5414 -15.224 700.606 -87.0116 133.966 -98.6658 -389.731 PRESSAVG: 44481500 -25.8319 -8.8721 31.6763 -8.8721 28.4555 -41.1854 31.6763 -41.1854 9.3806 GPRESSAVG: 44481500 -28.4389 -10.003 30.5606 -9.21468 29.7832 -39.5533 33.7737 -42.7388 9.36004 TIMING: 44481500 CPU: 30109, 0.00833533/step Wall: 30109, 0.00833533/step, 12.7774 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44481500 1835.1048 10156.7679 6798.8150 87.8871 -67932.5111 -416.3451 0.0000 0.0000 21966.8031 -27503.4782 310.4240 -49470.2813 -27326.7121 309.5951 244.4236 270.0752 311221.3209 4.0014 3.5681 LDB: ============= START OF LOAD BALANCING ============== 30114.6 LDB: ============== END OF LOAD BALANCING =============== 30114.6 LDB: =============== DONE WITH MIGRATION ================ 30114.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30114.9 LDB: Largest compute 952 load 0.041440 is 13.9% of average load 0.298204 LDB: Average compute 0.010256 is 3.4% of average load 0.298204 LDB: TIME 30115 LOAD: AVG 0.298204 MAX 0.320337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30115 LOAD: AVG 0.298204 MAX 0.320337 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30115 LOAD: AVG 0.298204 MAX 0.314451 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30115 LDB: =============== DONE WITH MIGRATION ================ 30115 Info: useSync: 1 useProxySync: 0 PRESSURE: 44482000 589.978 -107.481 49.7072 -107.481 -64.9105 -312.57 49.7072 -312.57 631.367 GPRESSURE: 44482000 667.896 -85.2104 -79.4373 -133.566 45.3955 -389.441 -206.037 -289.608 509.661 PRESSAVG: 44482000 -10.1017 3.45287 14.1316 3.45287 74.2383 -80.4541 14.1316 -80.4541 22.6861 GPRESSAVG: 44482000 -8.40439 4.07535 13.949 3.77141 73.6788 -79.9829 12.1095 -79.5116 22.4114 TIMING: 44482000 CPU: 30113.2, 0.00841006/step Wall: 30113.2, 0.00841006/step, 12.8908 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44482000 1901.9827 10398.2040 6877.2260 86.5896 -68204.1479 -382.3112 0.0000 0.0000 21973.6331 -27348.8236 310.5205 -49322.4567 -27185.0905 309.6146 385.4784 407.6508 308862.4363 28.9409 29.2286 PRESSURE: 44482500 -166.438 103.522 110.058 103.522 166.861 -125.431 110.058 -125.431 452.347 GPRESSURE: 44482500 -171.403 -170.962 11.1676 -56.3596 278.488 117.284 -116.336 -131.712 465.388 PRESSAVG: 44482500 50.0954 -35.8584 24.682 -35.8584 -32.271 -23.1695 24.682 -23.1695 21.028 GPRESSAVG: 44482500 50.4916 -36.7916 25.1482 -35.6156 -31.3752 -22.1382 26.1561 -23.4324 22.8903 TIMING: 44482500 CPU: 30117.4, 0.00836854/step Wall: 30117.4, 0.00836854/step, 12.8259 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44482500 1872.8286 10364.3784 6851.3620 82.5294 -67927.8581 -560.6749 0.0000 0.0000 21889.8242 -27427.6104 309.3362 -49317.4345 -27252.6592 310.5912 150.9229 190.8242 309954.4049 12.9508 14.0022 PRESSURE: 44483000 -396.754 375.378 -35.6923 375.378 136.829 -94.6198 -35.6923 -94.6198 -170.853 GPRESSURE: 44483000 -250.601 480.858 -224.24 248.512 214.878 27.0011 70.1734 69.5425 -318.204 PRESSAVG: 44483000 34.2437 3.9576 33.8022 3.9576 -38.1144 0.635169 33.8022 0.635169 15.6389 GPRESSAVG: 44483000 35.6893 3.79756 32.9742 5.28774 -36.3031 2.08826 34.9845 2.68156 15.1151 TIMING: 44483000 CPU: 30121.6, 0.00840012/step Wall: 30121.6, 0.00840012/step, 12.8732 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44483000 1891.5335 10354.7030 6848.4581 87.6583 -67894.3764 -822.1597 0.0000 0.0000 21986.1547 -27548.0286 310.6975 -49534.1833 -27378.4838 309.7066 -143.5928 -117.9757 309699.7144 3.9227 4.8338 PRESSURE: 44483500 -534.169 124.856 -8.35047 124.856 -175.342 -1.57576 -8.35047 -1.57576 33.0891 GPRESSURE: 44483500 -510.205 216.023 -99.2203 303.885 -159.764 137.039 -114.841 -164.348 36.5752 PRESSAVG: 44483500 26.7005 -6.414 8.6771 -6.414 -35.7437 -107.027 8.6771 -107.027 32.888 GPRESSAVG: 44483500 26.2066 -4.31205 6.10906 -9.10534 -35.7699 -108.335 8.47172 -107.954 34.2156 TIMING: 44483500 CPU: 30125.8, 0.00836498/step Wall: 30125.8, 0.00836499/step, 12.8182 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44483500 1832.2583 10378.4788 6826.1611 75.1649 -68183.5360 -456.4591 0.0000 0.0000 22039.1345 -27488.7976 311.4461 -49527.9321 -27317.0008 309.0652 -225.4739 -211.1313 311734.3707 7.9483 8.2174 LDB: ============= START OF LOAD BALANCING ============== 30128 LDB: ============== END OF LOAD BALANCING =============== 30128 LDB: =============== DONE WITH MIGRATION ================ 30128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30128.4 LDB: Largest compute 952 load 0.039616 is 13.4% of average load 0.296608 LDB: Average compute 0.010187 is 3.4% of average load 0.296608 LDB: TIME 30128.4 LOAD: AVG 0.296608 MAX 0.319116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30128.4 LOAD: AVG 0.296608 MAX 0.319116 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30128.4 LOAD: AVG 0.296608 MAX 0.31268 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30128.4 LDB: =============== DONE WITH MIGRATION ================ 30128.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44484000 24.3873 44.1811 -325.317 44.1811 -591.639 -163.93 -325.317 -163.93 -619.145 GPRESSURE: 44484000 56.2368 -94.4944 -301.035 -0.901925 -560.65 -173.943 -25.905 -137.804 -620.433 PRESSAVG: 44484000 16.654 -22.2625 27.6737 -22.2625 -39.8914 28.0815 27.6737 28.0815 11.3812 GPRESSAVG: 44484000 16.8594 -23.0259 28.8581 -25.0508 -38.2234 28.6771 27.4448 27.9953 10.4529 TIMING: 44484000 CPU: 30130, 0.00839492/step Wall: 30130, 0.00839492/step, 12.8629 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44484000 1865.4544 10328.3011 6906.9873 76.1574 -67688.4168 -768.0494 0.0000 0.0000 21892.0190 -27387.5470 309.3672 -49279.5659 -27198.3922 309.8411 -395.4654 -374.9489 311438.4948 -3.9521 -3.6370 PRESSURE: 44484500 504.664 129.761 -29.7066 129.761 295.334 337.357 -29.7066 337.357 187.991 GPRESSURE: 44484500 539.364 6.2762 -134.881 37.0285 397.477 518.741 -140.643 294.492 72.1723 PRESSAVG: 44484500 104.726 -31.62 35.267 -31.62 -30.9823 7.36945 35.267 7.36945 -6.24365 GPRESSAVG: 44484500 103.578 -32.6544 33.7146 -30.4626 -31.591 8.44716 35.672 5.60134 -5.19772 TIMING: 44484500 CPU: 30134.2, 0.0083314/step Wall: 30134.2, 0.0083314/step, 12.7644 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44484500 1838.8298 10368.1970 6849.2389 87.1100 -68033.0025 -499.0543 0.0000 0.0000 21902.6698 -27486.0113 309.5177 -49388.6811 -27318.4821 309.9454 329.3296 336.3376 311016.6234 22.5001 22.2632 WRITING COORDINATES TO DCD FILE AT STEP 44485000 WRITING COORDINATES TO RESTART FILE AT STEP 44485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44485000 253.951 -218.676 60.3904 -218.676 556.8 11.6563 60.3904 11.6563 426.559 GPRESSURE: 44485000 385.713 -93.807 -12.148 -211.537 504.801 -57.8453 14.2292 -107.703 387.316 PRESSAVG: 44485000 37.4579 -49.4555 8.03607 -49.4555 -7.6493 -14.5566 8.03607 -14.5566 -4.42503 GPRESSAVG: 44485000 36.2752 -49.0083 8.48001 -47.9025 -6.62269 -15.3826 7.71317 -15.3448 -3.87892 TIMING: 44485000 CPU: 30138.4, 0.00840755/step Wall: 30138.4, 0.00840755/step, 12.8799 hours remaining, 3845.406250 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: 44485000 1825.6859 10364.5158 6853.8761 75.9677 -68277.0547 -302.7170 0.0000 0.0000 21954.0361 -27505.6901 310.2436 -49459.7262 -27334.4832 309.9913 412.4366 425.9433 309423.9603 8.4612 8.5912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44485000 LDB: ============= START OF LOAD BALANCING ============== 30141.4 LDB: ============== END OF LOAD BALANCING =============== 30141.4 LDB: =============== DONE WITH MIGRATION ================ 30141.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30141.8 LDB: Largest compute 952 load 0.043575 is 14.7% of average load 0.297372 LDB: Average compute 0.010211 is 3.4% of average load 0.297372 LDB: TIME 30141.8 LOAD: AVG 0.297372 MAX 0.320969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30141.8 LOAD: AVG 0.297372 MAX 0.320969 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30141.8 LOAD: AVG 0.297372 MAX 0.313613 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30141.8 LDB: =============== DONE WITH MIGRATION ================ 30141.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44485500 -515.498 310.326 95.0691 310.326 -711.952 167.604 95.0691 167.604 -10.1303 GPRESSURE: 44485500 -205.981 497.607 190.963 246.451 -865.815 250.106 -18.1203 63.5025 -32.1957 PRESSAVG: 44485500 -9.31601 -0.509099 3.28626 -0.509099 -29.379 -18.4376 3.28626 -18.4376 20.9475 GPRESSAVG: 44485500 -8.69996 -1.24032 3.62316 -2.3247 -30.5767 -20.086 4.09703 -16.9451 20.6284 TIMING: 44485500 CPU: 30142.6, 0.00842355/step Wall: 30142.6, 0.00842355/step, 12.9032 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44485500 1923.6580 10350.7089 6909.8484 82.7210 -67936.6618 -566.3548 0.0000 0.0000 21975.8133 -27260.2670 310.5513 -49236.0803 -27078.4560 309.8505 -412.5267 -367.9973 311987.7372 -5.9158 -6.2161 PRESSURE: 44486000 594.529 -62.0196 72.0298 -62.0196 134.574 -373.044 72.0298 -373.044 970.338 GPRESSURE: 44486000 589.431 -39.5331 97.257 64.361 363.487 -406.646 248.329 -208.666 810.667 PRESSAVG: 44486000 72.8523 27.981 4.97001 27.981 -61.3989 -39.0946 4.97001 -39.0946 -8.14968 GPRESSAVG: 44486000 72.9179 29.0529 4.09565 29.1005 -59.802 -37.7486 4.7095 -39.7915 -7.03615 TIMING: 44486000 CPU: 30146.8, 0.00842074/step Wall: 30146.8, 0.00842074/step, 12.8978 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44486000 1891.1719 10439.7022 6928.2111 86.3729 -68029.0833 -409.2348 0.0000 0.0000 21983.9596 -27108.9004 310.6664 -49092.8599 -26941.9154 310.7136 566.4803 587.8619 311073.4287 1.1012 2.0266 PRESSURE: 44486500 -472.438 65.5582 369.593 65.5582 -268.365 -439.742 369.593 -439.742 -191.792 GPRESSURE: 44486500 -355.318 122.327 237.174 9.7067 -283.246 -361.875 352.275 -355.731 -287.086 PRESSAVG: 44486500 1.89495 12.1929 18.5793 12.1929 66.1177 3.10561 18.5793 3.10561 -2.56072 GPRESSAVG: 44486500 2.53819 12.9908 19.002 10.679 63.8662 3.61541 16.4009 -0.233108 -2.78782 TIMING: 44486500 CPU: 30151, 0.00837135/step Wall: 30151, 0.00837135/step, 12.821 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44486500 1852.3651 10380.3099 6854.1049 77.1433 -67755.3657 -692.3192 0.0000 0.0000 22138.8873 -27144.8745 312.8558 -49283.7618 -26973.6847 311.5842 -310.8653 -308.5500 311296.0193 21.8173 21.2055 LDB: ============= START OF LOAD BALANCING ============== 30154.9 LDB: ============== END OF LOAD BALANCING =============== 30154.9 LDB: =============== DONE WITH MIGRATION ================ 30154.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30155.2 LDB: Largest compute 952 load 0.041786 is 14.0% of average load 0.298033 LDB: Average compute 0.010262 is 3.4% of average load 0.298033 LDB: TIME 30155.2 LOAD: AVG 0.298033 MAX 0.318331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30155.2 LOAD: AVG 0.298033 MAX 0.318331 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30155.2 LOAD: AVG 0.298033 MAX 0.314015 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30155.2 LDB: =============== DONE WITH MIGRATION ================ 30155.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44487000 115.75 322.179 -4.46855 322.179 -409.154 218.077 -4.46855 218.077 -302.358 GPRESSURE: 44487000 54.1862 306.115 -0.00630023 274.946 -351.438 411.824 97.6669 146.541 -195.208 PRESSAVG: 44487000 26.8668 48.5184 15.8588 48.5184 63.3862 -64.6106 15.8588 -64.6106 12.6992 GPRESSAVG: 44487000 26.2319 47.2292 15.375 50.073 63.8673 -66.0087 18.4831 -67.6573 13.0255 TIMING: 44487000 CPU: 30155.2, 0.00841615/step Wall: 30155.2, 0.00841615/step, 12.8884 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44487000 1834.5564 10358.3509 6891.6161 75.1291 -67985.6790 -584.6748 0.0000 0.0000 22067.8912 -27342.8101 311.8525 -49410.7013 -27172.2841 310.9076 -198.5873 -164.1533 310974.4688 34.3174 34.3749 PRESSURE: 44487500 23.3318 -354.898 391.025 -354.898 426.56 -589.12 391.025 -589.12 350.942 GPRESSURE: 44487500 51.3383 -330.279 304.86 -60.9474 532.535 -406.628 359.251 -689.138 274.355 PRESSAVG: 44487500 67.3367 -11.9466 34.9038 -11.9466 -45.4797 -63.3603 34.9038 -63.3603 18.315 GPRESSAVG: 44487500 68.9962 -11.6416 34.8627 -12.1189 -46.9998 -62.1568 35.0326 -65.2976 17.9626 TIMING: 44487500 CPU: 30159.4, 0.00842219/step Wall: 30159.4, 0.00842219/step, 12.8965 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44487500 1885.8285 10425.4170 6819.6468 85.4232 -67682.3615 -670.5281 0.0000 0.0000 21937.2589 -27199.3153 310.0065 -49136.5742 -27026.9121 311.0499 266.9447 286.0763 311517.6859 13.3907 13.3197 PRESSURE: 44488000 666.531 -181.437 54.8812 -181.437 477.624 -56.7958 54.8812 -56.7958 168.943 GPRESSURE: 44488000 714.327 16.7285 51.9115 -29.081 448.254 -129.491 -188.505 -318.623 173.705 PRESSAVG: 44488000 24.9187 -8.47051 -4.10497 -8.47051 -5.11537 -43.919 -4.10497 -43.919 -35.7814 GPRESSAVG: 44488000 25.5648 -10.2076 -7.17705 -7.15796 -3.01202 -45.2516 -3.60361 -44.9165 -34.6871 TIMING: 44488000 CPU: 30163.6, 0.00845209/step Wall: 30163.6, 0.00845209/step, 12.9411 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44488000 1889.3284 10389.5212 6916.6464 95.4020 -67740.6610 -550.4924 0.0000 0.0000 22002.8312 -26997.4242 310.9331 -49000.2554 -26828.3115 312.3249 437.6991 445.4285 310357.5293 -5.3260 -4.0448 LDB: ============= START OF LOAD BALANCING ============== 30168.4 LDB: ============== END OF LOAD BALANCING =============== 30168.4 LDB: =============== DONE WITH MIGRATION ================ 30168.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30168.7 LDB: Largest compute 952 load 0.040774 is 13.8% of average load 0.296396 LDB: Average compute 0.010176 is 3.4% of average load 0.296396 LDB: TIME 30168.7 LOAD: AVG 0.296396 MAX 0.315331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30168.7 LOAD: AVG 0.296396 MAX 0.315331 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30168.7 LOAD: AVG 0.296396 MAX 0.312509 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30168.7 LDB: =============== DONE WITH MIGRATION ================ 30168.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44488500 -98.6611 127.591 279.912 127.591 111.054 296.898 279.912 296.898 -149.128 GPRESSURE: 44488500 -81.0782 17.2861 153.956 114.361 54.1536 111.399 415.844 211.872 -69.0127 PRESSAVG: 44488500 -22.278 28.5568 4.93937 28.5568 18.9801 21.4006 4.93937 21.4006 31.7621 GPRESSAVG: 44488500 -22.4002 29.9932 6.47074 25.2961 17.8711 20.0121 4.23324 20.972 31.8427 TIMING: 44488500 CPU: 30167.8, 0.00840947/step Wall: 30167.8, 0.00840947/step, 12.8747 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44488500 1899.4794 10269.0427 6884.5496 91.5874 -67500.7389 -755.4835 0.0000 0.0000 21864.3846 -27247.1787 308.9767 -49111.5632 -27070.5194 311.4797 -45.5783 -31.9791 312498.4453 9.4881 9.1046 PRESSURE: 44489000 426.569 -136.974 -74.3148 -136.974 268.903 -55.8514 -74.3148 -55.8514 155.961 GPRESSURE: 44489000 350.258 -257.724 -102.671 -110.909 387.5 -2.88882 -35.2856 -127.351 172.424 PRESSAVG: 44489000 -60.3437 -34.9606 104.309 -34.9606 53.7789 -2.0283 104.309 -2.0283 -23.9192 GPRESSAVG: 44489000 -62.6041 -32.4854 104.003 -35.3986 52.4941 -0.755734 104.082 -3.0258 -24.1152 TIMING: 44489000 CPU: 30172, 0.00833981/step Wall: 30172, 0.00833981/step, 12.7669 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44489000 1891.3248 10411.7046 6912.2352 87.1543 -67618.6166 -819.0127 0.0000 0.0000 21859.2809 -27275.9296 308.9045 -49135.2105 -27115.4461 310.1475 283.8110 303.3940 310259.0765 -10.1613 -11.4084 PRESSURE: 44489500 -398.032 15.0722 13.771 15.0722 -643.851 -214.429 13.7711 -214.429 -630.526 GPRESSURE: 44489500 -501.247 -214.585 -56.8743 -208.155 -653.657 -346.89 85.7329 -225.533 -541.13 PRESSAVG: 44489500 -22.701 -47.4863 81.6131 -47.4863 42.7596 -6.87786 81.6131 -6.87786 -11.2831 GPRESSAVG: 44489500 -22.405 -46.8992 80.3709 -46.7016 43.2536 -6.74468 78.3581 -6.5881 -11.2862 TIMING: 44489500 CPU: 30176.2, 0.00837/step Wall: 30176.2, 0.00837/step, 12.8119 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44489500 1930.1911 10349.5288 6874.1726 86.5502 -67616.8498 -799.1887 0.0000 0.0000 22082.3194 -27093.2762 312.0564 -49175.5956 -26930.3333 311.1685 -557.4694 -565.3447 310674.9220 2.9252 3.1875 LDB: ============= START OF LOAD BALANCING ============== 30181.8 LDB: ============== END OF LOAD BALANCING =============== 30181.8 LDB: =============== DONE WITH MIGRATION ================ 30181.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30182.1 LDB: Largest compute 952 load 0.042695 is 14.4% of average load 0.296685 LDB: Average compute 0.010211 is 3.4% of average load 0.296685 LDB: TIME 30182.1 LOAD: AVG 0.296685 MAX 0.319824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30182.1 LOAD: AVG 0.296685 MAX 0.319824 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30182.1 LOAD: AVG 0.296685 MAX 0.312629 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30182.1 LDB: =============== DONE WITH MIGRATION ================ 30182.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44490000 WRITING COORDINATES TO RESTART FILE AT STEP 44490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44490000 195.278 220.589 306.265 220.589 144.682 45.2064 306.265 45.2064 123.122 GPRESSURE: 44490000 215.246 245.851 322.188 238.896 176.412 -14.0078 242.238 -191.573 141.486 PRESSAVG: 44490000 -11.5513 -78.3287 45.3078 -78.3287 -11.72 -14.6128 45.3078 -14.6128 -42.6046 GPRESSAVG: 44490000 -11.0227 -77.6997 44.2593 -79.0781 -10.6529 -13.9482 47.1632 -15.3623 -43.4097 TIMING: 44490000 CPU: 30180.5, 0.00860146/step Wall: 30180.5, 0.00860145/step, 13.165 hours remaining, 3845.406250 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: 44490000 1847.5430 10325.7358 6895.3943 89.6688 -67917.1755 -658.0083 0.0000 0.0000 22078.8539 -27337.9880 312.0074 -49416.8418 -27157.4515 310.6722 154.3606 177.7147 310390.3004 -21.9586 -21.6951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44490000 PRESSURE: 44490500 55.418 156.037 37.3613 156.037 -55.1003 -60.2419 37.3613 -60.2419 -396.838 GPRESSURE: 44490500 107.022 253.264 177.767 92.1144 -1.03123 -54.4268 -184.623 6.94881 -437.074 PRESSAVG: 44490500 -20.9924 18.6074 33.7344 18.6074 21.1827 46.6612 33.7344 46.6612 16.6145 GPRESSAVG: 44490500 -21.0739 18.8713 34.8995 20.7984 20.3837 45.7276 32.5346 47.5484 16.4015 TIMING: 44490500 CPU: 30184.7, 0.00850364/step Wall: 30184.7, 0.00850365/step, 13.0141 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44490500 1845.2084 10538.8211 6890.9866 96.6314 -67977.1254 -637.1388 0.0000 0.0000 21916.7246 -27325.8922 309.7163 -49242.6168 -27151.5620 309.8569 -132.1734 -110.3609 311410.6914 5.6016 5.2371 PRESSURE: 44491000 -304.539 -344.699 -26.9248 -344.699 134.197 -101.585 -26.9248 -101.585 -487.942 GPRESSURE: 44491000 -398.317 -272.609 -17.2535 -124.182 200.516 99.3276 102.209 -0.166351 -394.427 PRESSAVG: 44491000 -45.0046 34.1993 12.0669 34.1993 53.7661 4.48334 12.0669 4.48334 -16.5539 GPRESSAVG: 44491000 -43.9735 34.4212 10.5606 36.9239 52.9886 7.52448 15.0255 3.56789 -16.1099 TIMING: 44491000 CPU: 30189, 0.00848444/step Wall: 30189, 0.00848444/step, 12.9836 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44491000 1824.2952 10402.0411 6888.9998 72.5315 -67696.7692 -732.7185 0.0000 0.0000 21943.7664 -27297.8536 310.0984 -49241.6201 -27127.9521 310.1073 -219.4280 -197.4092 312372.2082 -2.5975 -2.3649 PRESSURE: 44491500 -197.562 -466.368 23.3821 -466.368 -347.757 -28.4218 23.3821 -28.4218 577.483 GPRESSURE: 44491500 -184.796 -396.981 53.442 -313.408 -241.803 142.429 265.805 39.6162 495.841 PRESSAVG: 44491500 -70.7179 -14.1637 -22.963 -14.1637 110.022 3.76912 -22.963 3.76912 -1.21208 GPRESSAVG: 44491500 -71.0786 -14.004 -18.9635 -13.3618 112.297 2.4625 -23.3468 7.1083 -2.71401 TIMING: 44491500 CPU: 30193.2, 0.0084233/step Wall: 30193.2, 0.0084233/step, 12.8888 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44491500 1834.4289 10294.1368 6841.2118 88.9979 -67751.0436 -642.8418 0.0000 0.0000 22009.4263 -27325.6837 311.0263 -49335.1100 -27149.9189 309.4220 10.7214 23.0806 311680.7370 12.6974 12.8348 LDB: ============= START OF LOAD BALANCING ============== 30195.4 LDB: ============== END OF LOAD BALANCING =============== 30195.4 LDB: =============== DONE WITH MIGRATION ================ 30195.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30195.8 LDB: Largest compute 952 load 0.039982 is 13.5% of average load 0.296616 LDB: Average compute 0.010211 is 3.4% of average load 0.296616 LDB: TIME 30195.8 LOAD: AVG 0.296616 MAX 0.324395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30195.8 LOAD: AVG 0.296616 MAX 0.324395 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30195.8 LOAD: AVG 0.296616 MAX 0.312387 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30195.8 LDB: =============== DONE WITH MIGRATION ================ 30195.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44492000 342.944 -90.1415 4.47769 -90.1415 -38.3522 4.15212 4.47769 4.15212 -240.872 GPRESSURE: 44492000 182.925 -20.8398 -60.2685 -75.8949 72.4897 49.0089 -231.775 78.2005 -223.403 PRESSAVG: 44492000 -9.41896 -28.3696 39.6547 -28.3696 8.7493 6.69873 39.6547 6.69873 18.8144 GPRESSAVG: 44492000 -9.98013 -30.5924 40.8756 -29.6655 8.29751 5.80234 39.0772 6.77722 17.7335 TIMING: 44492000 CPU: 30197.4, 0.0084579/step Wall: 30197.4, 0.0084579/step, 12.9406 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44492000 1898.9892 10433.5001 6835.9620 88.2160 -67916.0514 -492.1438 0.0000 0.0000 21888.7053 -27262.8227 309.3203 -49151.5280 -27092.1204 309.7413 21.2399 10.6709 311423.9365 6.0482 5.3503 PRESSURE: 44492500 480.799 199.79 -345.066 199.79 104.436 -66.3796 -345.066 -66.3796 136.035 GPRESSURE: 44492500 481.889 322.167 -362.731 90.7927 199.059 -130.145 -274.788 -30.3995 151.556 PRESSAVG: 44492500 61.3708 -14.0884 24.3456 -14.0884 -15.5032 2.26682 24.3456 2.26682 -9.877 GPRESSAVG: 44492500 60.1346 -11.3914 24.2026 -15.9305 -15.4523 1.85231 27.2178 0.76668 -8.65038 TIMING: 44492500 CPU: 30201.6, 0.00837917/step Wall: 30201.6, 0.00837917/step, 12.819 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44492500 1845.7723 10313.3465 6928.8155 88.7728 -67961.4566 -501.6509 0.0000 0.0000 21934.8146 -27351.5857 309.9719 -49286.4002 -27178.8443 309.9948 240.4232 277.5013 310317.2461 11.9969 12.0106 PRESSURE: 44493000 -378.131 181.529 -271.401 181.529 184.221 -16.1621 -271.401 -16.1621 -384.333 GPRESSURE: 44493000 -362.867 154.337 -233.186 -89.26 212.155 38.7181 -181.821 -32.6733 -303.919 PRESSAVG: 44493000 -47.3222 17.6474 -18.8315 17.6474 53.5531 26.0779 -18.8315 26.0779 -12.7079 GPRESSAVG: 44493000 -47.8221 17.1134 -19.083 16.1633 53.5435 23.5619 -17.6202 24.5492 -13.369 TIMING: 44493000 CPU: 30205.8, 0.00841629/step Wall: 30205.8, 0.0084163/step, 12.8746 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44493000 1880.1294 10284.9698 6908.7172 84.9699 -67859.1478 -598.2971 0.0000 0.0000 21993.7016 -27304.9572 310.8041 -49298.6587 -27130.8829 310.0233 -192.7476 -151.5437 310738.6873 -2.1590 -2.5492 LDB: ============= START OF LOAD BALANCING ============== 30208.9 LDB: ============== END OF LOAD BALANCING =============== 30208.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30208.9 LDB: ============= START OF LOAD BALANCING ============== 30209.2 LDB: Largest compute 952 load 0.043766 is 14.7% of average load 0.296990 LDB: Average compute 0.010224 is 3.4% of average load 0.296990 LDB: TIME 30209.2 LOAD: AVG 0.29699 MAX 0.32204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30209.2 LOAD: AVG 0.29699 MAX 0.32204 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30209.2 LOAD: AVG 0.29699 MAX 0.312832 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30209.2 LDB: =============== DONE WITH MIGRATION ================ 30209.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44493500 18.9822 -16.751 -67.5941 -16.751 226.964 -348.839 -67.5941 -348.839 127.392 GPRESSURE: 44493500 211.692 113.237 -352.516 50.0815 157.673 -162.576 -24.7118 -118.991 90.3161 PRESSAVG: 44493500 -0.920373 -14.3784 -43.0124 -14.3784 14.3747 -22.3736 -43.0124 -22.3736 -7.19127 GPRESSAVG: 44493500 -0.64416 -14.0235 -43.411 -13.8101 13.1113 -21.9579 -45.9337 -22.3048 -6.87265 TIMING: 44493500 CPU: 30210, 0.00842445/step Wall: 30210, 0.00842445/step, 12.8859 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44493500 1847.9252 10372.9538 6814.6706 86.6038 -67718.0554 -669.6139 0.0000 0.0000 22016.0914 -27249.4245 311.1205 -49265.5159 -27083.9553 310.1921 124.4459 153.2273 312041.5240 2.0877 1.8648 PRESSURE: 44494000 330.902 -76.782 191.542 -76.782 -207.014 -243.73 191.542 -243.73 -197.475 GPRESSURE: 44494000 287.08 -22.747 88.3289 -293.222 -34.5258 -137.826 258.098 -181.761 -235.404 PRESSAVG: 44494000 -48.4876 -34.0036 19.8149 -34.0036 21.3258 -63.5417 19.8149 -63.5417 12.3383 GPRESSAVG: 44494000 -47.0319 -34.065 21.2058 -37.3459 20.3236 -63.9072 21.1944 -63.4908 11.6292 TIMING: 44494000 CPU: 30214.2, 0.00842315/step Wall: 30214.2, 0.00842315/step, 12.8827 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44494000 1927.8122 10322.5925 6821.8429 74.8540 -67724.5247 -602.1960 0.0000 0.0000 21898.1706 -27281.4484 309.4541 -49179.6190 -27104.0008 309.4056 -24.5289 5.7166 311516.5306 -4.9412 -5.0264 PRESSURE: 44494500 -232.212 111.368 -82.2159 111.368 640.04 116.126 -82.2159 116.126 341.545 GPRESSURE: 44494500 -79.3324 100.52 -63.2597 -22.1912 490.065 139.712 62.7415 -6.96391 365.557 PRESSAVG: 44494500 -21.6361 55.8578 -21.3709 55.8578 -28.615 6.00987 -21.3709 6.00987 -14.1733 GPRESSAVG: 44494500 -20.3936 55.7332 -20.6904 58.6435 -30.1542 5.01469 -22.3474 4.51473 -12.6813 TIMING: 44494500 CPU: 30218.4, 0.00841367/step Wall: 30218.4, 0.00841367/step, 12.8671 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44494500 1885.4713 10404.6001 6827.4526 101.4350 -67886.4421 -501.0659 0.0000 0.0000 21885.2001 -27283.3489 309.2708 -49168.5490 -27108.2353 309.9563 249.7909 258.7630 311008.7050 -21.4748 -21.0764 LDB: ============= START OF LOAD BALANCING ============== 30222.4 LDB: ============== END OF LOAD BALANCING =============== 30222.4 LDB: =============== DONE WITH MIGRATION ================ 30222.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30222.7 LDB: Largest compute 952 load 0.041283 is 13.9% of average load 0.297461 LDB: Average compute 0.010219 is 3.4% of average load 0.297461 LDB: TIME 30222.7 LOAD: AVG 0.297461 MAX 0.325515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30222.7 LOAD: AVG 0.297461 MAX 0.325515 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30222.7 LOAD: AVG 0.297461 MAX 0.313707 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30222.7 LDB: =============== DONE WITH MIGRATION ================ 30222.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44495000 643.801 -16.2676 -62.848 -16.2676 18.3078 247.231 -62.848 247.231 649.583 GPRESSURE: 44495000 626.584 -28.5767 -62.5385 83.854 186.809 148.735 1.13277 230.513 552.085 PRESSAVG: 44495000 53.9466 14.0823 -14.51 14.0823 -44.4455 38.8741 -14.51 38.8741 12.5685 GPRESSAVG: 44495000 53.0631 14.3153 -16.7798 13.9851 -42.1375 39.2245 -15.2282 39.6232 9.93257 TIMING: 44495000 CPU: 30222.7, 0.00846133/step Wall: 30222.7, 0.00846132/step, 12.9388 hours remaining, 3845.406250 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: 44495000 1879.1960 10314.8667 6826.4383 90.7941 -67887.5310 -555.2568 0.0000 0.0000 22040.6425 -27290.8502 311.4674 -49331.4927 -27110.5105 310.9529 437.2304 455.1593 310213.8778 7.3565 6.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44495000 WRITING COORDINATES TO DCD FILE AT STEP 44495000 WRITING COORDINATES TO RESTART FILE AT STEP 44495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44495500 513.785 -94.6759 -103.392 -94.6759 -214.136 33.0397 -103.392 33.0397 -521.193 GPRESSURE: 44495500 491.158 -140.951 -211.476 -102.244 -317.41 -122.255 -154.507 13.5552 -308.667 PRESSAVG: 44495500 -3.16372 -6.20745 -17.9132 -6.20745 -34.2251 42.7793 -17.9132 42.7793 -16.1365 GPRESSAVG: 44495500 -1.09553 -6.38334 -17.0009 -4.19723 -34.8885 42.2177 -19.1775 44.1923 -15.7254 TIMING: 44495500 CPU: 30226.9, 0.00847232/step Wall: 30226.9, 0.00847232/step, 12.9544 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44495500 1904.9847 10366.9514 6861.9418 80.6108 -67813.4041 -496.0395 0.0000 0.0000 21881.7869 -27213.1680 309.2226 -49094.9549 -27032.8493 310.9857 -73.8482 -44.9730 310406.6219 -17.8418 -17.2365 PRESSURE: 44496000 79.3677 -140.05 15.7393 -140.05 -8.43516 -137.725 15.7393 -137.725 755.231 GPRESSURE: 44496000 31.9287 -56.4506 -234.066 20.6007 151.829 -237.877 92.1049 -56.3797 718.309 PRESSAVG: 44496000 -5.59015 16.289 1.30103 16.289 32.589 16.5738 1.30103 16.5738 15.898 GPRESSAVG: 44496000 -5.36239 14.5409 1.38915 16.1696 32.3412 18.0659 1.35284 15.8863 17.2721 TIMING: 44496000 CPU: 30231.2, 0.00850934/step Wall: 30231.2, 0.00850934/step, 13.0098 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44496000 1846.9398 10390.5672 6798.2658 87.9131 -67753.2695 -572.8499 0.0000 0.0000 22026.8868 -27175.5467 311.2731 -49202.4335 -27001.2139 310.9986 275.3877 300.6888 309896.5634 14.2990 14.7503 LDB: ============= START OF LOAD BALANCING ============== 30235.9 LDB: ============== END OF LOAD BALANCING =============== 30235.9 LDB: =============== DONE WITH MIGRATION ================ 30235.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30236.3 LDB: Largest compute 952 load 0.041148 is 13.8% of average load 0.298028 LDB: Average compute 0.010244 is 3.4% of average load 0.298028 LDB: TIME 30236.3 LOAD: AVG 0.298028 MAX 0.32923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30236.3 LOAD: AVG 0.298028 MAX 0.32923 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30236.3 LOAD: AVG 0.298028 MAX 0.314059 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30236.3 LDB: =============== DONE WITH MIGRATION ================ 30236.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44496500 -60.4482 -432.862 -253.571 -432.862 35.7049 149.637 -253.571 149.637 -506.492 GPRESSURE: 44496500 -18.7277 -260.727 -227.051 -152.327 103.562 205.81 -155.678 1.19217 -520.992 PRESSAVG: 44496500 -25.923 -44.1782 -33.3871 -44.1782 33.8582 92.6589 -33.3871 92.6589 20.8026 GPRESSAVG: 44496500 -26.4989 -45.6234 -31.258 -44.0487 35.6695 93.9938 -34.9657 91.9618 20.2188 TIMING: 44496500 CPU: 30235.4, 0.00843281/step Wall: 30235.4, 0.00843281/step, 12.8917 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44496500 1867.4128 10523.6181 6883.3887 78.1601 -67439.6816 -976.2730 0.0000 0.0000 21949.3638 -27114.0111 310.1775 -49063.3749 -26943.5105 310.7498 -177.0784 -145.3857 309374.6154 9.5793 9.7965 PRESSURE: 44497000 -430.061 171.542 -250.032 171.542 -335.634 -102.361 -250.032 -102.361 -43.165 GPRESSURE: 44497000 -423.645 109.076 -404.962 271.612 -219.019 -66.054 -255.573 68.8081 -146.43 PRESSAVG: 44497000 -3.2273 -23.6398 8.51752 -23.6398 0.753106 -16.6257 8.51752 -16.6257 15.1154 GPRESSAVG: 44497000 -3.61157 -25.8086 10.0304 -25.0935 0.3572 -18.2027 5.94643 -12.267 14.1206 TIMING: 44497000 CPU: 30239.6, 0.00840937/step Wall: 30239.6, 0.00840937/step, 12.8547 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44497000 1911.2965 10405.2605 6828.5081 91.1398 -67795.6383 -721.0910 0.0000 0.0000 22242.7722 -27037.7522 314.3238 -49280.5244 -26865.8263 311.8969 -269.6199 -263.0313 309711.6545 4.2137 3.6221 PRESSURE: 44497500 -51.1111 0.00563774 54.9067 0.00563769 -67.756 239.522 54.9067 239.522 115.564 GPRESSURE: 44497500 -178.313 -54.3413 205.978 130.36 157.601 246.983 -130.549 150.647 74.6268 PRESSAVG: 44497500 34.2884 27.3533 61.8432 27.3533 -25.1378 -12.6539 61.8432 -12.6539 -12.1978 GPRESSAVG: 44497500 34.1454 27.7363 61.8499 27.6944 -25.018 -10.402 61.7636 -13.9027 -10.9105 TIMING: 44497500 CPU: 30243.8, 0.00843816/step Wall: 30243.8, 0.00843816/step, 12.8975 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44497500 1926.0299 10249.7186 6894.8345 76.9361 -67698.1490 -710.1200 0.0000 0.0000 21913.3614 -27347.3885 309.6688 -49260.7499 -27168.8626 310.5180 -1.1009 17.9717 309441.2438 -1.0157 -0.5944 LDB: ============= START OF LOAD BALANCING ============== 30249.4 LDB: ============== END OF LOAD BALANCING =============== 30249.4 LDB: =============== DONE WITH MIGRATION ================ 30249.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30249.8 LDB: Largest compute 952 load 0.039612 is 13.2% of average load 0.299133 LDB: Average compute 0.010264 is 3.4% of average load 0.299133 LDB: TIME 30249.8 LOAD: AVG 0.299133 MAX 0.322734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30249.8 LOAD: AVG 0.299133 MAX 0.322734 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30249.8 LOAD: AVG 0.299133 MAX 0.315422 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30249.8 LDB: =============== DONE WITH MIGRATION ================ 30249.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44498000 427.81 -200.386 -212.954 -200.386 -86.8899 -419.154 -212.954 -419.154 -72.1222 GPRESSURE: 44498000 299.999 -255.63 -151.016 103.644 34.9558 -542.973 -157.386 -150.798 28.5151 PRESSAVG: 44498000 -44.2134 1.30716 33.25 1.30716 71.4067 18.8254 33.25 18.8254 11.2143 GPRESSAVG: 44498000 -44.5609 1.61931 32.8684 0.369439 71.3582 19.2237 34.1413 17.1002 13.2122 TIMING: 44498000 CPU: 30248, 0.00847209/step Wall: 30248, 0.00847209/step, 12.9482 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44498000 1916.0511 10272.0119 6852.6079 90.4382 -67490.7290 -764.6161 0.0000 0.0000 22076.5087 -27047.7274 311.9743 -49124.2360 -26877.5614 310.5631 89.5993 121.1567 308949.6087 12.8026 13.3365 PRESSURE: 44498500 51.7879 228.399 676.075 228.399 72.1324 -217.285 676.075 -217.285 171.036 GPRESSURE: 44498500 73.6957 321.008 611.709 131.454 40.0509 -207.97 686.671 -280.738 268.197 PRESSAVG: 44498500 51.6634 35.9572 6.65073 35.9572 -34.2057 -22.8933 6.65073 -22.8933 20.457 GPRESSAVG: 44498500 50.9972 36.3967 7.01894 36.8433 -33.2054 -23.7046 6.29114 -20.1821 19.9356 TIMING: 44498500 CPU: 30252.2, 0.00839953/step Wall: 30252.2, 0.00839953/step, 12.8361 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44498500 1878.0503 10365.5828 6838.6514 79.6762 -67726.8639 -529.6740 0.0000 0.0000 21870.8060 -27223.7713 309.0674 -49094.5773 -27059.5609 310.8906 98.3188 127.3145 310717.4484 12.6382 12.5758 PRESSURE: 44499000 425.451 51.0698 -105.041 51.0698 -433.131 -63.9063 -105.041 -63.9063 454.103 GPRESSURE: 44499000 539.49 -103.401 -19.8578 -46.2336 -474.939 74.1229 -130.898 -76.2731 476.49 PRESSAVG: 44499000 47.1166 35.0526 0.253606 35.0526 61.4039 -43.5106 0.253606 -43.5106 15.7694 GPRESSAVG: 44499000 45.4931 34.1567 1.47464 35.6112 62.8148 -41.8914 2.08299 -45.1225 15.0092 TIMING: 44499000 CPU: 30256.5, 0.00844371/step Wall: 30256.5, 0.00844371/step, 12.9025 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44499000 1857.4750 10384.5977 6860.1145 77.8052 -67947.2634 -391.5358 0.0000 0.0000 21832.1788 -27326.6280 308.5215 -49158.8068 -27158.9422 309.9818 148.8077 180.3472 310402.2904 41.4300 41.1057 PRESSURE: 44499500 200.994 -124.911 357.881 -124.911 219.804 204.72 357.881 204.72 -117.411 GPRESSURE: 44499500 148.748 -142.597 158.713 -63.7746 192.507 151.522 236.996 -3.69288 -72.0054 PRESSAVG: 44499500 -78.4152 6.22121 -16.3412 6.22121 -0.222427 -16.2325 -16.3412 -16.2325 -13.6001 GPRESSAVG: 44499500 -77.4237 6.34989 -14.9134 5.24973 -0.843892 -16.6081 -18.1733 -16.2065 -14.4448 TIMING: 44499500 CPU: 30260.7, 0.00849668/step Wall: 30260.7, 0.00849667/step, 12.9822 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44499500 1869.4610 10539.4969 6836.6635 86.4456 -68078.7420 -339.9860 0.0000 0.0000 21936.0767 -27150.5844 309.9898 -49086.6611 -26984.0708 311.1032 101.1291 89.7501 310939.3319 -30.7459 -30.9041 LDB: ============= START OF LOAD BALANCING ============== 30262.9 LDB: ============== END OF LOAD BALANCING =============== 30262.9 LDB: =============== DONE WITH MIGRATION ================ 30262.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30263.3 LDB: Largest compute 952 load 0.043714 is 14.7% of average load 0.296960 LDB: Average compute 0.010243 is 3.4% of average load 0.296960 LDB: TIME 30263.3 LOAD: AVG 0.29696 MAX 0.322501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30263.3 LOAD: AVG 0.29696 MAX 0.322501 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30263.3 LOAD: AVG 0.29696 MAX 0.312794 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30263.3 LDB: =============== DONE WITH MIGRATION ================ 30263.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44500000 WRITING COORDINATES TO RESTART FILE AT STEP 44500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44500000 165.795 23.5326 175.098 23.5326 431.687 65.4143 175.098 65.4143 79.2533 GPRESSURE: 44500000 329.421 109.293 122.297 137.229 375.368 128.471 15.0395 20.2543 86.8974 PRESSAVG: 44500000 13.4278 -24.2307 18.4324 -24.2307 67.191 63.12 18.4324 63.12 2.32124 GPRESSAVG: 44500000 12.6065 -25.5251 16.7339 -22.517 68.926 64.2031 20.5269 63.1423 2.76867 TIMING: 44500000 CPU: 30265, 0.008492/step Wall: 30265, 0.008492/step, 12.9739 hours remaining, 3845.406250 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: 44500000 1868.3115 10420.8199 6885.5041 80.4243 -68063.3723 -460.3220 0.0000 0.0000 21858.7390 -27409.8954 308.8969 -49268.6344 -27235.2856 310.4766 225.5785 263.8953 309966.7515 27.6467 28.1004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500000 PRESSURE: 44500500 -554.526 50.2711 15.4873 50.2711 -35.5646 -228.741 15.4873 -228.741 107.299 GPRESSURE: 44500500 -523.584 -23.6782 125.781 -56.1989 137.128 -322.055 31.1116 -233.655 21.3547 PRESSAVG: 44500500 -50.5572 11.6286 47.0996 11.6286 -19.897 2.23734 47.0996 2.23734 4.67249 GPRESSAVG: 44500500 -47.6105 11.3948 49.821 10.1412 -19.5202 -0.733311 45.6055 1.40513 3.70038 TIMING: 44500500 CPU: 30269.1, 0.00837005/step Wall: 30269.1, 0.00837005/step, 12.7864 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44500500 1920.2182 10513.0353 6864.2660 89.9076 -67863.1504 -537.1377 0.0000 0.0000 21885.3129 -27127.5481 309.2724 -49012.8610 -26965.0869 310.3966 -160.9307 -121.7005 310049.8817 -21.9272 -21.1434 PRESSURE: 44501000 -894.125 -135.734 -54.8918 -135.734 -239.444 -257.568 -54.8918 -257.568 -441.966 GPRESSURE: 44501000 -1000.12 -123.454 -77.762 -226.229 -125.17 -117.764 10.6179 -93.7846 -401.307 PRESSAVG: 44501000 -31.3609 -16.1631 48.7632 -16.1631 43.5236 34.6714 48.7632 34.6714 -9.68473 GPRESSAVG: 44501000 -30.7562 -14.4087 47.5772 -18.3067 44.076 36.3723 46.7703 32.7231 -8.66109 TIMING: 44501000 CPU: 30273.4, 0.0084465/step Wall: 30273.4, 0.0084465/step, 12.902 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44501000 1912.0896 10457.9169 6933.9887 80.0036 -67511.9517 -909.7171 0.0000 0.0000 21954.5218 -27083.1483 310.2504 -49037.6701 -26902.5571 311.5385 -525.1784 -508.8657 311172.7481 0.8260 1.5529 LDB: ============= START OF LOAD BALANCING ============== 30276.4 LDB: ============== END OF LOAD BALANCING =============== 30276.4 LDB: =============== DONE WITH MIGRATION ================ 30276.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30276.8 LDB: Largest compute 754 load 0.039159 is 13.2% of average load 0.297434 LDB: Average compute 0.010240 is 3.4% of average load 0.297434 LDB: TIME 30276.8 LOAD: AVG 0.297434 MAX 0.325566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30276.8 LOAD: AVG 0.297434 MAX 0.325566 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30276.8 LOAD: AVG 0.297434 MAX 0.313703 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30276.8 LDB: =============== DONE WITH MIGRATION ================ 30276.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44501500 -211.027 117.307 430.741 117.307 -357.292 143.576 430.741 143.576 448.74 GPRESSURE: 44501500 -271.989 53.7364 323.083 117.939 -168.791 226.413 463.076 17.1811 354.175 PRESSAVG: 44501500 -24.5928 -36.6125 -58.6008 -36.6125 -5.9018 -25.8315 -58.6008 -25.8315 4.76406 GPRESSAVG: 44501500 -24.9478 -34.8707 -60.5075 -37.0851 -4.69568 -24.8775 -56.5426 -24.3251 3.15564 TIMING: 44501500 CPU: 30277.6, 0.0084204/step Wall: 30277.6, 0.00842041/step, 12.861 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44501500 1905.0150 10394.8558 6812.9524 78.4271 -67756.8174 -600.3699 0.0000 0.0000 21947.8079 -27218.1291 310.1556 -49165.9369 -27047.4637 310.8325 -39.8597 -28.8679 310701.9377 -8.5768 -8.8293 PRESSURE: 44502000 345.32 -81.9646 -20.1156 -81.9646 18.0754 120.662 -20.1156 120.662 220.432 GPRESSURE: 44502000 362.114 -140.072 -3.09865 -56.2756 59.3502 34.6413 40.7701 -32.2271 171.215 PRESSAVG: 44502000 -83.1433 -56.68 0.0535976 -56.68 68.223 9.45047 0.0535976 9.45047 -5.19654 GPRESSAVG: 44502000 -82.7489 -57.9865 -0.45722 -57.5944 67.778 9.35498 0.606556 9.36229 -4.85068 TIMING: 44502000 CPU: 30281.7, 0.00833661/step Wall: 30281.7, 0.00833661/step, 12.7319 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44502000 1885.9315 10350.0415 6806.9886 81.5360 -67977.8713 -625.4704 0.0000 0.0000 21990.4857 -27488.3584 310.7587 -49478.8440 -27315.1862 309.9036 194.6091 197.5597 310913.5988 -6.7056 -6.6072 PRESSURE: 44502500 -288.666 -383.106 -176.409 -383.106 -92.7383 -59.2161 -176.409 -59.2161 -149.205 GPRESSURE: 44502500 -280.486 -316.469 -234.376 -432.297 -39.7491 47.6454 -129.426 53.584 -101.7 PRESSAVG: 44502500 -22.2034 5.15356 31.5515 5.15356 54.3807 -31.0358 31.5515 -31.0358 11.2206 GPRESSAVG: 44502500 -23.3837 4.67147 34.0336 4.95817 54.9708 -30.5696 31.9178 -30.9148 12.4135 TIMING: 44502500 CPU: 30286, 0.00841442/step Wall: 30286, 0.00841442/step, 12.8495 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44502500 1838.4797 10259.2397 6917.9218 80.4920 -67949.7346 -625.2023 0.0000 0.0000 21885.7768 -27593.0269 309.2790 -49478.8036 -27417.7439 307.9460 -176.8697 -140.6449 310832.5001 14.4660 14.6669 LDB: ============= START OF LOAD BALANCING ============== 30289.9 LDB: ============== END OF LOAD BALANCING =============== 30289.9 LDB: =============== DONE WITH MIGRATION ================ 30289.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30290.2 LDB: Largest compute 952 load 0.041566 is 14.0% of average load 0.297028 LDB: Average compute 0.010191 is 3.4% of average load 0.297028 LDB: TIME 30290.2 LOAD: AVG 0.297028 MAX 0.326783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30290.2 LOAD: AVG 0.297028 MAX 0.326783 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30290.2 LOAD: AVG 0.297028 MAX 0.313255 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30290.2 LDB: =============== DONE WITH MIGRATION ================ 30290.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44503000 -283.331 296.731 -399.537 296.731 -192.308 -74.4276 -399.537 -74.4276 -206.106 GPRESSURE: 44503000 -6.31939 53.6605 -346.386 177.476 -203.153 -75.8312 -302.403 -158.179 -281.432 PRESSAVG: 44503000 -39.3678 -13.1443 14.3046 -13.1443 -1.44914 -52.3156 14.3046 -52.3156 -2.38772 GPRESSAVG: 44503000 -37.3786 -13.6536 14.2938 -12.9106 -1.07462 -53.1389 15.3707 -50.7842 -2.27274 TIMING: 44503000 CPU: 30290.1, 0.00835687/step Wall: 30290.1, 0.00835687/step, 12.7605 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44503000 1808.7754 10359.3259 6836.6993 84.6281 -67839.8438 -525.5073 0.0000 0.0000 22015.2191 -27260.7034 311.1082 -49275.9225 -27082.6277 308.7911 -227.2485 -163.6349 311207.6707 -14.4016 -13.5753 PRESSURE: 44503500 277.145 264.256 352.099 264.256 379.731 25.252 352.099 25.252 -87.4152 GPRESSURE: 44503500 174.965 157.34 402.031 334.05 491.031 107.666 257.162 201.468 -85.6774 PRESSAVG: 44503500 -17.9799 -20.494 45.2063 -20.494 -16.1009 -6.62379 45.2063 -6.62379 -24.436 GPRESSAVG: 44503500 -17.1635 -19.1354 47.1946 -19.1059 -17.8921 -4.87293 42.5795 -6.73916 -24.863 TIMING: 44503500 CPU: 30294.3, 0.00834708/step Wall: 30294.3, 0.00834708/step, 12.7444 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44503500 1891.0966 10270.3402 6886.2991 92.6163 -67937.7255 -524.9781 0.0000 0.0000 22104.8736 -27217.4779 312.3751 -49322.3514 -27040.3671 309.7809 189.8202 193.4396 311414.7127 -19.5056 -19.9729 PRESSURE: 44504000 -445.312 -20.4014 -236.294 -20.4014 26.3595 -56.6485 -236.294 -56.6485 -130.721 GPRESSURE: 44504000 -352.935 -81.6044 -369.693 -85.1691 -24.0486 -104.076 -255.346 -36.0101 -157.505 PRESSAVG: 44504000 30.5358 -32.5945 -18.6717 -32.5945 -22.0521 4.52644 -18.6717 4.52644 -24.0793 GPRESSAVG: 44504000 30.3853 -30.95 -21.232 -32.1114 -22.4378 3.77746 -16.4614 4.576 -24.5616 TIMING: 44504000 CPU: 30298.5, 0.00837568/step Wall: 30298.5, 0.00837568/step, 12.7869 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44504000 1849.0307 10435.6821 6902.8475 83.6261 -67805.5736 -642.7900 0.0000 0.0000 21973.8589 -27203.3184 310.5237 -49177.1773 -27033.4247 310.3666 -183.2244 -178.1626 309545.9824 -5.1985 -5.5380 LDB: ============= START OF LOAD BALANCING ============== 30303.2 LDB: ============== END OF LOAD BALANCING =============== 30303.2 LDB: =============== DONE WITH MIGRATION ================ 30303.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30303.6 LDB: Largest compute 952 load 0.041711 is 14.0% of average load 0.297291 LDB: Average compute 0.010213 is 3.4% of average load 0.297291 LDB: TIME 30303.6 LOAD: AVG 0.297291 MAX 0.321514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30303.6 LOAD: AVG 0.297291 MAX 0.321514 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30303.6 LOAD: AVG 0.297291 MAX 0.313189 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30303.6 LDB: =============== DONE WITH MIGRATION ================ 30303.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44504500 269.454 106.7 -12.0308 106.7 318.842 -67.3871 -12.0308 -67.3871 403.654 GPRESSURE: 44504500 336.503 -5.42889 -158.75 183.387 413.62 -96.9342 143.036 1.27809 356.186 PRESSAVG: 44504500 17.9736 39.859 -17.6316 39.859 -36.7708 -11.1552 -17.6316 -11.1552 33.257 GPRESSAVG: 44504500 16.8533 39.8248 -18.6007 38.5933 -34.0722 -10.5966 -18.1194 -8.68781 31.8704 TIMING: 44504500 CPU: 30302.7, 0.00839151/step Wall: 30302.7, 0.00839151/step, 12.8099 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44504500 1858.9104 10427.7496 6865.7374 76.7472 -67871.1472 -526.4510 0.0000 0.0000 22127.4932 -27040.9605 312.6948 -49168.4538 -26867.5667 311.1472 330.6502 368.7699 310064.1897 4.8199 4.8838 WRITING COORDINATES TO DCD FILE AT STEP 44505000 WRITING COORDINATES TO RESTART FILE AT STEP 44505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44505000 -199.955 168.211 -1.53225 168.211 -206.218 -218.91 -1.53225 -218.91 -281.596 GPRESSURE: 44505000 -192.092 149.056 69.6511 178.351 -237.32 -246.4 -159.043 -54.9116 -183.041 PRESSAVG: 44505000 -42.6176 47.2352 9.00192 47.2352 50.7576 9.53783 9.00192 9.53783 -22.7919 GPRESSAVG: 44505000 -42.5611 47.3435 9.26271 45.8475 50.7893 8.36828 9.13461 8.40684 -24.1596 TIMING: 44505000 CPU: 30306.9, 0.00839998/step Wall: 30306.9, 0.00839998/step, 12.8216 hours remaining, 3845.406250 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: 44505000 1880.1374 10237.9678 6899.5201 82.7005 -67657.0705 -775.2759 0.0000 0.0000 22138.7808 -27193.2398 312.8543 -49332.0205 -27025.3351 311.6189 -229.2560 -204.1511 310096.6658 -4.8840 -5.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44505000 PRESSURE: 44505500 5.38671 419.413 30.3361 419.413 -535.967 -244.66 30.3361 -244.66 -164.308 GPRESSURE: 44505500 -127.486 508.43 175.452 480.202 -383.523 -374.486 76.3801 94.9108 -44.6583 PRESSAVG: 44505500 -29.0758 29.2291 0.0726588 29.2291 44.6834 42.8234 0.0726588 42.8234 -19.3324 GPRESSAVG: 44505500 -28.0619 29.4776 0.783823 28.3063 44.2703 42.0616 0.867205 44.0037 -18.6446 TIMING: 44505500 CPU: 30311.1, 0.00836124/step Wall: 30311.1, 0.00836124/step, 12.7613 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44505500 1898.2449 10365.9702 6856.8474 81.8083 -67663.2068 -602.6256 0.0000 0.0000 22025.1044 -27037.8572 311.2479 -49062.9616 -26870.3223 311.4912 -231.6293 -185.2222 311476.4105 -1.2416 -0.8120 LDB: ============= START OF LOAD BALANCING ============== 30316.6 LDB: ============== END OF LOAD BALANCING =============== 30316.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30316.6 LDB: ============= START OF LOAD BALANCING ============== 30317 LDB: Largest compute 952 load 0.039511 is 13.3% of average load 0.297503 LDB: Average compute 0.010217 is 3.4% of average load 0.297503 LDB: TIME 30317 LOAD: AVG 0.297503 MAX 0.322426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30317 LOAD: AVG 0.297503 MAX 0.322426 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30317 LOAD: AVG 0.297503 MAX 0.313785 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30317 LDB: =============== DONE WITH MIGRATION ================ 30317 Info: useSync: 1 useProxySync: 0 PRESSURE: 44506000 -374.631 63.4411 25.3567 63.4411 -287.943 135.333 25.3567 135.333 -557.638 GPRESSURE: 44506000 -522.75 -18.3273 -37.7924 108.117 -148.948 -31.1007 -168.711 265.987 -479.904 PRESSAVG: 44506000 -63.4882 8.61718 0.951976 8.61718 58.6204 26.1496 0.951976 26.1496 5.35269 GPRESSAVG: 44506000 -64.1272 8.52725 -1.61724 8.68418 58.0333 26.3785 0.68806 24.67 4.74504 TIMING: 44506000 CPU: 30315.3, 0.00839383/step Wall: 30315.3, 0.00839383/step, 12.8099 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44506000 1913.2022 10392.6942 6876.5161 84.8306 -67920.3338 -596.7252 0.0000 0.0000 21891.1423 -27358.6737 309.3548 -49249.8160 -27192.8427 310.8126 -406.7372 -383.8673 311653.4535 0.1616 -0.4496 PRESSURE: 44506500 -353.317 108.361 -226.907 108.361 482.636 191.913 -226.907 191.913 -11.7676 GPRESSURE: 44506500 -194.53 146.815 -128.21 -240.914 354.561 147.462 -26.1536 304.585 -4.6726 PRESSAVG: 44506500 10.5074 -37.9249 73.5638 -37.9249 15.2394 14.9839 73.5638 14.9839 -46.965 GPRESSAVG: 44506500 10.041 -38.7898 73.7585 -37.417 14.6272 15.1014 75.1592 12.4061 -47.1629 TIMING: 44506500 CPU: 30319.5, 0.00841252/step Wall: 30319.5, 0.00841252/step, 12.8373 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44506500 1814.6054 10294.0605 6810.7640 87.7941 -67850.0379 -631.5702 0.0000 0.0000 22093.6249 -27380.7592 312.2162 -49474.3841 -27214.6568 309.6549 39.1838 51.7862 310792.0080 -7.0727 -7.4983 PRESSURE: 44507000 72.5752 -175.506 203.056 -175.506 -16.9658 -342.92 203.056 -342.92 40.2672 GPRESSURE: 44507000 83.7007 -24.4188 171.588 -114.563 -5.762 -452.646 12.3679 -420.424 58.1988 PRESSAVG: 44507000 -28.7552 14.8072 5.3446 14.8072 24.4868 19.669 5.3446 19.669 -6.31512 GPRESSAVG: 44507000 -27.6095 15.8342 4.79114 15.285 26.2944 18.3265 3.99217 21.7262 -8.71106 TIMING: 44507000 CPU: 30323.6, 0.00834454/step Wall: 30323.6, 0.00834454/step, 12.7324 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44507000 1885.4545 10275.8229 6823.7505 82.9643 -67757.5722 -619.3885 0.0000 0.0000 22060.4567 -27248.5119 311.7475 -49308.9686 -27071.6477 310.3771 31.9589 45.3792 311059.8011 -3.5279 -3.3420 PRESSURE: 44507500 -255.023 -228.78 155.942 -228.78 -395.592 -35.0102 155.942 -35.0102 -257.104 GPRESSURE: 44507500 -269.992 -59.8452 23.6702 -201.375 -336.125 20.349 154.516 -195.293 -231.153 PRESSAVG: 44507500 -33.3353 80.1905 -51.5496 80.1905 -8.95274 -8.62633 -51.5496 -8.62633 -7.03219 GPRESSAVG: 44507500 -36.2961 80.2562 -52.9242 81.8386 -8.4218 -6.93952 -49.4036 -10.6633 -3.85659 TIMING: 44507500 CPU: 30327.8, 0.00836509/step Wall: 30327.8, 0.00836509/step, 12.7626 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44507500 1908.8471 10307.1307 6865.7562 66.8389 -67721.0368 -757.2184 0.0000 0.0000 21885.4223 -27444.2601 309.2740 -49329.6824 -27270.1669 310.1982 -302.5732 -279.0897 310629.4497 -16.4401 -16.1915 LDB: ============= START OF LOAD BALANCING ============== 30330.1 LDB: ============== END OF LOAD BALANCING =============== 30330.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30330.1 LDB: ============= START OF LOAD BALANCING ============== 30330.4 LDB: Largest compute 952 load 0.040587 is 13.7% of average load 0.297213 LDB: Average compute 0.010217 is 3.4% of average load 0.297213 LDB: TIME 30330.4 LOAD: AVG 0.297213 MAX 0.322877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30330.4 LOAD: AVG 0.297213 MAX 0.322877 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30330.4 LOAD: AVG 0.297213 MAX 0.31313 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30330.4 LDB: =============== DONE WITH MIGRATION ================ 30330.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44508000 94.3102 -156.942 -240.81 -156.942 338.45 234.899 -240.81 234.899 17.4147 GPRESSURE: 44508000 174.716 -71.7003 -229.884 -183.022 260.47 350.414 -61.6109 -24.4333 4.29662 PRESSAVG: 44508000 -31.8658 2.8971 2.87092 2.8971 74.2887 -12.8487 2.87092 -12.8487 8.37858 GPRESSAVG: 44508000 -33.0429 3.30468 3.11232 2.19901 74.4901 -10.124 1.15441 -13.1379 9.34792 TIMING: 44508000 CPU: 30332, 0.00837537/step Wall: 30332, 0.00837537/step, 12.7771 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44508000 1855.7392 10312.3632 6853.2268 99.9498 -67334.8006 -880.1778 0.0000 0.0000 21832.1040 -27261.5954 308.5205 -49093.6995 -27095.5389 309.1645 150.0583 146.4944 310420.4218 16.9338 16.9317 PRESSURE: 44508500 717.221 136.856 115.358 136.856 -414.918 -57.5438 115.358 -57.5438 -154.847 GPRESSURE: 44508500 610.056 -92.5239 -94.8971 92.9846 -248.251 -97.2181 206.468 130.884 -94.6001 PRESSAVG: 44508500 -60.6595 -13.2028 53.5711 -13.2028 30.9388 -1.59633 53.5711 -1.59633 32.5522 GPRESSAVG: 44508500 -59.9132 -14.4571 51.9026 -14.2389 30.2733 -1.84142 54.8463 -2.36126 32.6127 TIMING: 44508500 CPU: 30336.2, 0.00833367/step Wall: 30336.2, 0.00833367/step, 12.7123 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44508500 1892.1708 10290.3351 6875.5777 77.6564 -67546.6203 -660.6374 0.0000 0.0000 22074.8016 -26996.7160 311.9502 -49071.5176 -26823.2335 310.0100 49.1517 89.0684 311881.9945 0.9438 0.9909 PRESSURE: 44509000 -79.8053 318.555 -385.922 318.555 273.685 10.5358 -385.922 10.5358 459.498 GPRESSURE: 44509000 162.932 188.36 -537.802 274.771 126.625 54.3356 -321.406 -5.43192 395.911 PRESSAVG: 44509000 -16.4022 24.5725 -6.89057 24.5725 -53.8297 -43.3031 -6.89057 -43.3031 14.2967 GPRESSAVG: 44509000 -15.2575 25.762 -4.95086 25.8351 -54.8142 -39.8895 -7.23901 -42.6536 14.0518 TIMING: 44509000 CPU: 30340.3, 0.00830665/step Wall: 30340.3, 0.00830665/step, 12.67 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44509000 1854.4655 10259.9656 6847.2714 81.6705 -67941.8285 -581.8554 0.0000 0.0000 22084.6585 -27395.6524 312.0895 -49480.3109 -27204.1991 310.1148 217.7926 228.4893 310983.0083 -18.6450 -18.6733 LDB: ============= START OF LOAD BALANCING ============== 30343.4 LDB: ============== END OF LOAD BALANCING =============== 30343.4 LDB: =============== DONE WITH MIGRATION ================ 30343.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30343.7 LDB: Largest compute 90 load 0.040494 is 13.5% of average load 0.298942 LDB: Average compute 0.010252 is 3.4% of average load 0.298942 LDB: TIME 30343.7 LOAD: AVG 0.298942 MAX 0.321154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30343.7 LOAD: AVG 0.298942 MAX 0.321154 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30343.7 LOAD: AVG 0.298942 MAX 0.314934 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30343.7 LDB: =============== DONE WITH MIGRATION ================ 30343.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44509500 -1.27601 -140.265 -130.208 -140.265 -127.709 -184.45 -130.208 -184.45 -595.503 GPRESSURE: 44509500 90.7391 -15.3877 -56.5781 -99.0733 -71.4017 -176.125 -111.895 -284.471 -695.093 PRESSAVG: 44509500 33.4126 -2.02737 -58.542 -2.02737 -70.1393 -63.954 -58.542 -63.954 -18.4768 GPRESSAVG: 44509500 31.3279 -3.47081 -58.0292 -0.321005 -69.3216 -66.9722 -58.2317 -61.5707 -18.0863 TIMING: 44509500 CPU: 30344.5, 0.00834098/step Wall: 30344.5, 0.00834098/step, 12.7211 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44509500 1792.9216 10475.6989 6873.6148 83.0214 -67507.8581 -840.5537 0.0000 0.0000 21867.1917 -27255.9634 309.0163 -49123.1551 -27070.6111 309.5259 -241.4960 -225.2520 311101.5605 -18.4012 -18.6934 WRITING COORDINATES TO DCD FILE AT STEP 44510000 WRITING COORDINATES TO RESTART FILE AT STEP 44510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44510000 662.511 212.102 -598.954 212.102 184.899 -34.0568 -598.954 -34.0568 814.31 GPRESSURE: 44510000 542.611 7.53626 -536.857 -74.0662 354.344 70.2089 -621.345 -165.918 829.407 PRESSAVG: 44510000 -34.1152 40.2256 -26.5747 40.2256 52.6983 -15.2681 -26.5747 -15.2681 16.9875 GPRESSAVG: 44510000 -34.4675 40.6577 -25.7523 38.0171 52.2343 -16.6905 -28.6588 -15.4841 15.2136 TIMING: 44510000 CPU: 30348.7, 0.00834171/step Wall: 30348.7, 0.00834171/step, 12.7211 hours remaining, 3845.406250 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: 44510000 1830.8019 10443.1699 6884.6545 80.7442 -67675.8589 -607.5017 0.0000 0.0000 21928.7666 -27115.2235 309.8865 -49043.9901 -26944.0432 311.5280 553.9069 575.4540 310963.7586 11.8568 10.9935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44510000 PRESSURE: 44510500 474.656 -96.2494 87.3747 -96.2494 142.957 -14.2267 87.3747 -14.2267 440.607 GPRESSURE: 44510500 491.41 -61.7938 41.4371 -4.93336 230.504 -96.5641 88.7133 -120.524 350.068 PRESSAVG: 44510500 -52.907 34.3382 13.147 34.3382 62.8253 -38.3626 13.147 -38.3626 -22.286 GPRESSAVG: 44510500 -54.8614 35.1477 13.2937 37.2427 65.1792 -36.036 11.9385 -38.2042 -23.0472 TIMING: 44510500 CPU: 30352.9, 0.00836132/step Wall: 30352.9, 0.00836132/step, 12.7499 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44510500 1904.7708 10415.1110 6913.6796 89.6668 -67435.1066 -828.3047 0.0000 0.0000 22022.0718 -26918.1113 311.2050 -48940.1831 -26735.9088 311.5717 352.7403 357.3272 310596.7588 -4.1226 -4.2431 LDB: ============= START OF LOAD BALANCING ============== 30356.8 LDB: ============== END OF LOAD BALANCING =============== 30356.8 LDB: =============== DONE WITH MIGRATION ================ 30356.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30357.1 LDB: Largest compute 952 load 0.039764 is 13.4% of average load 0.297043 LDB: Average compute 0.010233 is 3.4% of average load 0.297043 LDB: TIME 30357.1 LOAD: AVG 0.297043 MAX 0.319288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30357.1 LOAD: AVG 0.297043 MAX 0.319288 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30357.1 LOAD: AVG 0.297043 MAX 0.313229 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30357.1 LDB: =============== DONE WITH MIGRATION ================ 30357.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44511000 654.134 -87.6943 -187.204 -87.6943 -102.772 -427.651 -187.204 -427.651 183.219 GPRESSURE: 44511000 554.943 30.4147 -370.298 -269.76 81.9637 -283.38 69.0301 -194.505 127.145 PRESSAVG: 44511000 2.96176 11.4168 36.7331 11.4168 -59.5299 -80.2701 36.7331 -80.2701 28.8359 GPRESSAVG: 44511000 2.08155 10.2215 37.626 11.355 -60.2995 -79.7368 38.0828 -79.7333 28.8438 TIMING: 44511000 CPU: 30357.1, 0.00839735/step Wall: 30357.1, 0.00839735/step, 12.8036 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44511000 1896.3847 10363.6762 6788.4277 96.5071 -67545.2456 -636.9175 0.0000 0.0000 22009.7918 -27027.3757 311.0315 -49037.1675 -26848.2143 311.5594 244.8607 254.6840 310580.2710 -9.2441 -9.7914 PRESSURE: 44511500 -747.732 -281.38 -86.7962 -281.38 134.98 -116.017 -86.7962 -116.017 -183.026 GPRESSURE: 44511500 -593.362 -398.538 -138.992 -359.724 -31.3759 -187.166 -61.3028 -79.2719 -137.576 PRESSAVG: 44511500 29.6954 -15.6564 3.49807 -15.6564 8.78769 -79.1794 3.49807 -79.1794 2.59542 GPRESSAVG: 44511500 31.709 -13.8823 3.88329 -15.2376 9.59617 -79.1916 3.48985 -80.2879 2.05916 TIMING: 44511500 CPU: 30361.2, 0.00836281/step Wall: 30361.2, 0.00836281/step, 12.7498 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44511500 1908.3220 10379.6017 6878.1462 87.8386 -67819.6542 -697.0275 0.0000 0.0000 22081.8576 -27180.9156 312.0499 -49262.7732 -27006.6737 310.6389 -265.2596 -254.1047 310223.7230 13.6928 14.4548 PRESSURE: 44512000 -450.556 -57.4925 398.544 -57.4925 -735.171 73.346 398.544 73.346 -66.1562 GPRESSURE: 44512000 -444.868 -62.908 204 77.9964 -545.554 123.594 281.758 -138.11 -151.608 PRESSAVG: 44512000 -16.3851 0.152617 -36.1363 0.152617 14.8321 12.493 -36.1363 12.493 19.4322 GPRESSAVG: 44512000 -17.3653 -0.355747 -36.762 -1.2738 13.991 13.9574 -36.631 12.7544 18.9312 TIMING: 44512000 CPU: 30365.4, 0.00839505/step Wall: 30365.4, 0.00839505/step, 12.7978 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44512000 1869.0761 10446.6357 6925.4954 87.1647 -67584.4021 -768.5112 0.0000 0.0000 22092.5440 -26931.9974 312.2009 -49024.5414 -26752.0888 311.5112 -417.2945 -380.6769 311847.5699 5.9598 5.1856 LDB: ============= START OF LOAD BALANCING ============== 30370.2 LDB: ============== END OF LOAD BALANCING =============== 30370.2 LDB: =============== DONE WITH MIGRATION ================ 30370.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30370.5 LDB: Largest compute 128 load 0.041067 is 13.8% of average load 0.297056 LDB: Average compute 0.010227 is 3.4% of average load 0.297056 LDB: TIME 30370.5 LOAD: AVG 0.297056 MAX 0.327762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30370.5 LOAD: AVG 0.297056 MAX 0.327762 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30370.5 LOAD: AVG 0.297056 MAX 0.313091 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30370.5 LDB: =============== DONE WITH MIGRATION ================ 30370.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44512500 573.093 197.689 -59.9344 197.689 538.923 -187.345 -59.9344 -187.345 264.731 GPRESSURE: 44512500 582.671 -63.7985 -16.3039 192.854 532.302 -246.814 -55.3607 -101.419 244.243 PRESSAVG: 44512500 18.7406 -40.1448 17.0142 -40.1448 6.74998 -54.6167 17.0142 -54.6167 1.46122 GPRESSAVG: 44512500 20.2989 -39.8845 16.2531 -39.762 6.07291 -53.8508 18.8016 -53.8261 2.99403 TIMING: 44512500 CPU: 30369.6, 0.00836796/step Wall: 30369.6, 0.00836796/step, 12.7553 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44512500 1928.1043 10396.8123 6906.9405 72.0951 -67789.3033 -539.1888 0.0000 0.0000 22092.3237 -26932.2161 312.1978 -49024.5398 -26758.8119 311.7663 458.9155 453.0719 309766.5596 8.9839 9.7886 PRESSURE: 44513000 308.991 -75.9206 46.6167 -75.9206 35.0383 288.663 46.6167 288.663 -209.953 GPRESSURE: 44513000 273.027 -122.313 -112.121 75.2544 31.1466 438.857 -1.39297 259.393 -148.506 PRESSAVG: 44513000 25.3501 10.1579 -21.6379 10.1579 13.622 -21.3921 -21.6379 -21.3921 -15.7645 GPRESSAVG: 44513000 24.5052 10.2929 -21.6988 10.161 12.7155 -21.9081 -20.7382 -20.3743 -17.3206 TIMING: 44513000 CPU: 30373.8, 0.00836872/step Wall: 30373.8, 0.00836872/step, 12.7553 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44513000 1873.6622 10482.4471 6876.6463 79.9880 -67763.1800 -658.8309 0.0000 0.0000 21965.2676 -27143.9997 310.4023 -49109.2673 -26967.6449 312.1465 44.6922 51.8891 310556.9098 7.7359 6.6334 PRESSURE: 44513500 512.753 185.726 -245.145 185.726 419.801 32.819 -245.145 32.819 617.234 GPRESSURE: 44513500 571.361 211.001 -303.198 154.264 348.71 -70.3831 -45.1336 8.46485 635.035 PRESSAVG: 44513500 51.9206 34.4391 4.81482 34.4391 -88.7272 -87.4367 4.81482 -87.4367 42.7679 GPRESSAVG: 44513500 51.8766 34.8067 5.18765 34.7882 -89.3921 -87.3086 4.31686 -87.116 44.5495 TIMING: 44513500 CPU: 30378, 0.0083642/step Wall: 30378, 0.0083642/step, 12.7473 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44513500 1851.5349 10394.7888 6833.5044 70.6117 -67935.3455 -513.8897 0.0000 0.0000 22101.6532 -27197.1420 312.3296 -49298.7952 -27014.5767 311.1698 516.5958 518.3685 309530.8898 1.9871 2.3447 LDB: ============= START OF LOAD BALANCING ============== 30383.6 LDB: ============== END OF LOAD BALANCING =============== 30383.6 LDB: =============== DONE WITH MIGRATION ================ 30383.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30383.9 LDB: Largest compute 128 load 0.039968 is 13.4% of average load 0.297758 LDB: Average compute 0.010193 is 3.4% of average load 0.297758 LDB: TIME 30383.9 LOAD: AVG 0.297758 MAX 0.321695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30383.9 LOAD: AVG 0.297758 MAX 0.321695 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30383.9 LOAD: AVG 0.297758 MAX 0.313869 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30383.9 LDB: =============== DONE WITH MIGRATION ================ 30383.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44514000 -278.309 99.6757 -48.5706 99.6757 -526.811 99.8401 -48.5706 99.8401 233.574 GPRESSURE: 44514000 -237.569 70.5138 -146.505 1.96125 -383.031 82.8015 -77.7813 130.05 86.9992 PRESSAVG: 44514000 34.7196 8.66421 14.6902 8.66421 13.5167 -40.7245 14.6902 -40.7245 -8.53535 GPRESSAVG: 44514000 33.2723 10.2291 13.8267 9.05769 14.5188 -39.1973 15.5633 -40.7802 -7.79139 TIMING: 44514000 CPU: 30382.2, 0.00838435/step Wall: 30382.2, 0.00838435/step, 12.7768 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44514000 1900.5660 10386.2714 6807.8795 83.4935 -67764.7967 -624.1121 0.0000 0.0000 21757.2588 -27453.4396 307.4628 -49210.6984 -27283.2412 309.3822 -190.5154 -177.8669 311473.7876 13.2337 13.3333 PRESSURE: 44514500 246.845 -261.465 -114.428 -261.465 89.8263 -116.145 -114.428 -116.145 213.365 GPRESSURE: 44514500 383.523 -105.76 25.485 -206.183 24.8283 105.262 -209.789 -224.734 225.23 PRESSAVG: 44514500 13.2075 18.7986 -23.2607 18.7986 -22.2231 53.2843 -23.2607 53.2843 -0.673303 GPRESSAVG: 44514500 14.1711 19.408 -22.5246 19.8407 -24.7015 55.2935 -21.5702 54.2153 -0.429185 TIMING: 44514500 CPU: 30386.3, 0.00832716/step Wall: 30386.3, 0.00832716/step, 12.6885 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44514500 1879.2910 10322.5163 6790.9240 82.8531 -67868.5398 -619.0746 0.0000 0.0000 21794.9519 -27617.0779 307.9955 -49412.0299 -27446.3707 308.2383 183.3453 211.1939 310339.2658 -3.2297 -3.6532 WRITING COORDINATES TO DCD FILE AT STEP 44515000 WRITING COORDINATES TO RESTART FILE AT STEP 44515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44515000 288.296 12.3797 -63.3984 12.3797 179.438 332.451 -63.3984 332.451 339.109 GPRESSURE: 44515000 249.327 123.664 -35.2644 212.406 256.236 224.456 -201.711 133.112 356.337 PRESSAVG: 44515000 4.06657 -16.7322 34.9729 -16.7322 8.62206 71.2716 34.9729 71.2716 2.08407 GPRESSAVG: 44515000 3.52154 -17.9414 33.9125 -15.8792 8.85361 69.2409 36.3811 70.6627 -0.26744 TIMING: 44515000 CPU: 30390.5, 0.00834531/step Wall: 30390.5, 0.00834531/step, 12.715 hours remaining, 3845.406250 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: 44515000 1822.5843 10372.0127 6847.1880 88.0846 -67827.6438 -613.9282 0.0000 0.0000 21756.7911 -27554.9113 307.4562 -49311.7024 -27390.0981 308.8021 268.9477 287.2999 310470.4745 4.9242 4.0359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44515000 PRESSURE: 44515500 -323.294 219.391 -13.2202 219.391 280.464 -190.541 -13.2202 -190.541 -308.408 GPRESSURE: 44515500 -418.434 146.451 -58.1997 141.05 337.358 -217.506 11.2992 -34.7807 -183.686 PRESSAVG: 44515500 -37.8906 -9.20908 -18.5236 -9.20908 13.466 6.65665 -18.5236 6.65665 3.34609 GPRESSAVG: 44515500 -37.3467 -5.52263 -18.3976 -11.9729 14.1101 5.62944 -18.0493 7.77678 3.44115 TIMING: 44515500 CPU: 30394.7, 0.00846934/step Wall: 30394.7, 0.00846934/step, 12.9028 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44515500 1845.1392 10341.1504 6864.5214 82.9703 -67716.5348 -694.1214 0.0000 0.0000 21701.3486 -27575.5263 306.6727 -49276.8749 -27404.9141 308.4517 -117.0793 -88.2544 310937.7035 -7.0262 -6.5985 LDB: ============= START OF LOAD BALANCING ============== 30397 LDB: ============== END OF LOAD BALANCING =============== 30397 LDB: =============== DONE WITH MIGRATION ================ 30397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30397.3 LDB: Largest compute 2945 load 0.039644 is 13.4% of average load 0.296878 LDB: Average compute 0.010216 is 3.4% of average load 0.296878 LDB: TIME 30397.3 LOAD: AVG 0.296878 MAX 0.328784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30397.3 LOAD: AVG 0.296878 MAX 0.328784 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30397.3 LOAD: AVG 0.296878 MAX 0.313109 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30397.3 LDB: =============== DONE WITH MIGRATION ================ 30397.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44516000 221.958 71.0986 16.527 71.0986 -240.217 241.622 16.527 241.622 127.72 GPRESSURE: 44516000 149.624 2.67001 -42.6903 -22.2159 -172.86 148.294 27.5846 186.967 174.659 PRESSAVG: 44516000 -37.1063 32.487 -49.4212 32.487 61.7266 -82.8373 -49.4212 -82.8373 3.62936 GPRESSAVG: 44516000 -34.2905 32.3011 -50.1695 31.4586 61.9274 -83.3476 -46.7258 -83.488 5.37213 TIMING: 44516000 CPU: 30399, 0.00841689/step Wall: 30399, 0.00841689/step, 12.8217 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44516000 1862.1043 10330.4436 6808.9251 78.6211 -67853.5274 -615.9364 0.0000 0.0000 21931.9684 -27457.4013 309.9317 -49389.3697 -27277.5952 308.8133 36.4871 50.4743 310739.2667 9.4166 11.0030 PRESSURE: 44516500 158.24 470.104 -269.339 470.104 -268.231 224.483 -269.339 224.483 365.629 GPRESSURE: 44516500 189.779 235.642 -384.55 214.421 -234.162 194.02 -238.505 153.983 325.225 PRESSAVG: 44516500 4.13164 -10.0343 -3.19884 -10.0343 73.5827 -29.1735 -3.19884 -29.1735 4.71421 GPRESSAVG: 44516500 6.79393 -10.0678 -3.58809 -8.08758 73.7391 -30.9728 -4.23078 -31.6635 0.89741 TIMING: 44516500 CPU: 30403.2, 0.00840115/step Wall: 30403.2, 0.00840115/step, 12.7966 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44516500 1904.1104 10425.7124 6868.9229 72.8112 -68236.9754 -529.0665 0.0000 0.0000 21886.2727 -27608.2122 309.2860 -49494.4849 -27443.4049 308.7422 85.2125 93.6142 309860.2203 27.4762 27.1435 PRESSURE: 44517000 -455.109 21.9254 30.6198 21.9254 256.787 -49.1605 30.6198 -49.1605 239.541 GPRESSURE: 44517000 -245.204 -1.6987 -17.2051 55.3886 97.9092 -134.101 51.3876 -18.6311 231.738 PRESSAVG: 44517000 -51.3314 -35.117 -33.1062 -35.117 -3.58496 27.6572 -33.1062 27.6572 -19.3333 GPRESSAVG: 44517000 -50.3327 -34.3745 -33.0723 -35.4518 -2.63576 28.0547 -32.7496 28.8263 -18.898 TIMING: 44517000 CPU: 30407.3, 0.00838861/step Wall: 30407.3, 0.0083886/step, 12.7763 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44517000 1859.8824 10378.9488 6784.2323 86.8421 -67817.6400 -666.0926 0.0000 0.0000 21744.3717 -27629.4553 307.2807 -49373.8270 -27463.6045 309.0597 13.7397 28.1477 311539.3792 -24.7499 -23.9555 LDB: ============= START OF LOAD BALANCING ============== 30410.4 LDB: ============== END OF LOAD BALANCING =============== 30410.4 LDB: =============== DONE WITH MIGRATION ================ 30410.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30410.8 LDB: Largest compute 952 load 0.041262 is 13.9% of average load 0.296696 LDB: Average compute 0.010223 is 3.4% of average load 0.296696 LDB: TIME 30410.8 LOAD: AVG 0.296696 MAX 0.325819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30410.8 LOAD: AVG 0.296696 MAX 0.325819 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30410.8 LOAD: AVG 0.296696 MAX 0.312732 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30410.8 LDB: =============== DONE WITH MIGRATION ================ 30410.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44517500 -264.759 490.379 -113.318 490.379 -379.185 103.578 -113.318 103.578 -86.8186 GPRESSURE: 44517500 -226.269 407.971 -170.319 325.205 -295.164 111.914 31.2517 22.5993 -162.752 PRESSAVG: 44517500 19.5778 -12.1246 40.7097 -12.1246 4.13116 52.1681 40.7097 52.1681 37.687 GPRESSAVG: 44517500 17.9699 -13.7411 39.6981 -9.01393 5.39523 51.8471 42.8131 53.1908 37.516 TIMING: 44517500 CPU: 30411.6, 0.00841647/step Wall: 30411.6, 0.00841647/step, 12.8176 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44517500 1797.4527 10300.7293 6851.9915 86.6326 -67789.6675 -596.2859 0.0000 0.0000 22083.0915 -27266.0558 312.0673 -49349.1473 -27087.6994 308.9962 -243.5873 -228.0618 310495.5585 20.4653 20.2937 PRESSURE: 44518000 -100.672 -98.8551 -174.703 -98.8551 -608.887 -69.7053 -174.703 -69.7053 -118.96 GPRESSURE: 44518000 -266.104 95.9888 -361.396 -28.4698 -383.558 60.2419 -226.778 -29.5391 -164.751 PRESSAVG: 44518000 -32.8678 -27.9853 -8.87795 -27.9853 -32.8913 38.8092 -8.87795 38.8092 2.35826 GPRESSAVG: 44518000 -32.1131 -28.4474 -10.1077 -27.1783 -32.7822 37.1697 -10.889 36.6653 1.87897 TIMING: 44518000 CPU: 30415.8, 0.00843124/step Wall: 30415.8, 0.00843124/step, 12.8389 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44518000 1853.7204 10365.8196 6909.9335 95.2536 -67988.9272 -482.2753 0.0000 0.0000 21760.6486 -27485.8268 307.5107 -49246.4754 -27309.7690 309.1727 -276.1728 -271.4709 310641.3320 -21.1336 -21.0054 PRESSURE: 44518500 -328.016 -292.506 -119.5 -292.506 -659.886 -202.773 -119.5 -202.773 -642.597 GPRESSURE: 44518500 -150.622 -277.008 -70.8076 -329.276 -733.573 -315.741 -0.157825 -119.793 -732.639 PRESSAVG: 44518500 34.6457 -0.178652 -8.49715 -0.178652 19.245 -41.7855 -8.49715 -41.7855 2.5589 GPRESSAVG: 44518500 34.1376 1.80162 -6.17643 -0.742671 17.2996 -40.5709 -9.79357 -40.8399 1.54675 TIMING: 44518500 CPU: 30420, 0.00839277/step Wall: 30420, 0.00839277/step, 12.7792 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44518500 1896.1766 10467.9172 6901.8631 78.4879 -67639.4959 -694.6221 0.0000 0.0000 21982.2715 -27007.4017 310.6426 -48989.6732 -26829.5994 311.3161 -543.4994 -538.9444 310771.2847 18.8165 17.6613 LDB: ============= START OF LOAD BALANCING ============== 30423.9 LDB: ============== END OF LOAD BALANCING =============== 30423.9 LDB: =============== DONE WITH MIGRATION ================ 30423.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30424.2 LDB: Largest compute 952 load 0.041323 is 14.0% of average load 0.295739 LDB: Average compute 0.010165 is 3.4% of average load 0.295739 LDB: TIME 30424.2 LOAD: AVG 0.295739 MAX 0.316402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30424.2 LOAD: AVG 0.295739 MAX 0.316402 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30424.2 LOAD: AVG 0.295739 MAX 0.311805 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30424.2 LDB: =============== DONE WITH MIGRATION ================ 30424.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44519000 233.472 -239.563 -136.354 -239.563 -140.413 109.962 -136.354 109.962 697.184 GPRESSURE: 44519000 198.679 -131.319 -36.6999 -330.606 53.0657 -161.432 -114.432 200.06 621.754 PRESSAVG: 44519000 -20.1188 -48.058 -20.137 -48.058 40.6695 0.0401926 -20.137 0.0401926 -10.3491 GPRESSAVG: 44519000 -20.9259 -48.062 -20.7714 -45.7018 40.114 1.86133 -19.4623 -2.01586 -10.1213 TIMING: 44519000 CPU: 30424.2, 0.00844482/step Wall: 30424.2, 0.00844482/step, 12.8572 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44519000 1837.2241 10451.1524 6945.0418 89.4602 -67548.4477 -638.7365 0.0000 0.0000 21955.2224 -26909.0833 310.2603 -48864.3057 -26733.6620 312.3511 263.4142 291.1659 311619.4370 3.4005 3.0222 PRESSURE: 44519500 96.3285 -75.2671 -198.743 -75.2671 -116.267 114.655 -198.743 114.655 107.033 GPRESSURE: 44519500 249.81 -305.981 -167.444 -110.489 -111.932 38.3373 -69.4025 73.611 26.7845 PRESSAVG: 44519500 58.6422 -14.5122 -64.6672 -14.5122 -50.0123 51.5563 -64.6672 51.5563 34.5183 GPRESSAVG: 44519500 60.2815 -15.4809 -66.9539 -14.2961 -50.9091 51.7973 -64.4753 52.9524 34.8783 TIMING: 44519500 CPU: 30428.4, 0.00843492/step Wall: 30428.4, 0.00843492/step, 12.841 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44519500 1861.4910 10323.4265 6847.5368 78.4429 -67640.6219 -742.0637 0.0000 0.0000 21987.7952 -27283.9932 310.7206 -49271.7884 -27114.6868 311.0664 29.0314 54.8873 310499.3293 14.3827 14.7503 PRESSURE: 44520000 53.4187 -599.315 -230.531 -599.315 -153.177 -52.736 -230.531 -52.736 -668.58 GPRESSURE: 44520000 -14.3753 -493.092 -234.965 -598.836 -87.9434 -11.2319 -340.587 -70.7443 -535.614 PRESSAVG: 44520000 -38.3976 -40.7719 7.93545 -40.7719 1.40201 10.5186 7.93545 10.5186 19.0825 GPRESSAVG: 44520000 -37.8344 -40.7458 7.13728 -41.362 1.71741 10.0636 5.23822 13.3203 18.6784 TIMING: 44520000 CPU: 30432.6, 0.00842968/step Wall: 30432.6, 0.00842968/step, 12.8318 hours remaining, 3845.406250 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: 44520000 1903.9464 10345.5049 6925.6328 84.9328 -67818.2132 -727.7024 0.0000 0.0000 22220.8120 -27065.0866 314.0135 -49285.8986 -26887.7656 311.0025 -256.1128 -212.6442 309651.3180 -5.9710 -5.8129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44520000 WRITING COORDINATES TO DCD FILE AT STEP 44520000 WRITING COORDINATES TO RESTART FILE AT STEP 44520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 30437.4 LDB: ============== END OF LOAD BALANCING =============== 30437.4 LDB: =============== DONE WITH MIGRATION ================ 30437.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30437.7 LDB: Largest compute 128 load 0.041871 is 14.2% of average load 0.295865 LDB: Average compute 0.010187 is 3.4% of average load 0.295865 LDB: TIME 30437.7 LOAD: AVG 0.295865 MAX 0.324953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30437.7 LOAD: AVG 0.295865 MAX 0.324953 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30437.7 LOAD: AVG 0.295865 MAX 0.311869 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30437.7 LDB: =============== DONE WITH MIGRATION ================ 30437.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44520500 -419.177 -177.162 -167.003 -177.162 115.03 -58.8589 -167.003 -58.8589 767.425 GPRESSURE: 44520500 -462.568 -204.884 -149.771 -97.1656 164.27 -259.666 -174.546 137.91 775.717 PRESSAVG: 44520500 -43.046 -3.97693 14.0079 -3.97693 12.7178 -21.3607 14.0079 -21.3607 23.2633 GPRESSAVG: 44520500 -44.1717 -6.29039 13.2338 -2.82797 12.8157 -22.6463 15.1784 -21.4355 24.4093 TIMING: 44520500 CPU: 30436.8, 0.00843532/step Wall: 30436.8, 0.00843532/step, 12.8393 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44520500 1898.4606 10484.1664 6924.9031 93.0324 -67893.7866 -627.7076 0.0000 0.0000 21871.7405 -27249.1912 309.0806 -49120.9317 -27082.4983 310.8998 154.4260 159.1397 310376.1647 -2.3550 -2.3156 PRESSURE: 44521000 -108.881 -537.305 -19.1092 -537.305 -596.301 12.5455 -19.1092 12.5455 -806.721 GPRESSURE: 44521000 -113.472 -218.913 171.344 -450.972 -735.594 176.872 -34.3605 -28.7354 -665.011 PRESSAVG: 44521000 -16.6214 -36.2444 30.4913 -36.2444 -10.6968 -20.6455 30.4913 -20.6455 -29.3734 GPRESSAVG: 44521000 -17.0977 -35.8205 31.1113 -35.9787 -11.5124 -18.2363 30.7938 -23.7118 -29.9838 TIMING: 44521000 CPU: 30441, 0.008396/step Wall: 30441, 0.008396/step, 12.7782 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44521000 1868.8011 10500.9292 6850.8246 81.4725 -67546.9502 -697.1654 0.0000 0.0000 22096.0950 -26845.9932 312.2511 -48942.0882 -26672.9642 311.9362 -503.9677 -504.6925 311403.0402 -18.8972 -19.5313 PRESSURE: 44521500 466.535 74.2829 -57.0431 74.2829 60.8144 3.70708 -57.0431 3.70708 -388.901 GPRESSURE: 44521500 447.266 89.5773 -187.565 110.811 -113.389 74.581 -39.8247 -28.6491 -174.025 PRESSAVG: 44521500 22.3139 -3.81638 -38.6996 -3.81638 6.03521 -5.04064 -38.6996 -5.04064 14.6509 GPRESSAVG: 44521500 23.5818 -2.95673 -38.8224 -2.56687 5.03097 -6.43476 -39.8259 -2.96667 15.4574 TIMING: 44521500 CPU: 30445.3, 0.00847902/step Wall: 30445.3, 0.00847901/step, 12.9034 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44521500 1849.1462 10376.4519 6832.9799 86.0738 -67872.0610 -475.6976 0.0000 0.0000 22018.2386 -27184.8683 311.1508 -49203.1069 -27010.0527 312.3463 46.1495 53.2838 309342.9884 14.3333 14.6900 LDB: ============= START OF LOAD BALANCING ============== 30450.9 LDB: ============== END OF LOAD BALANCING =============== 30450.9 LDB: =============== DONE WITH MIGRATION ================ 30450.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30451.2 LDB: Largest compute 952 load 0.037790 is 12.7% of average load 0.297762 LDB: Average compute 0.010248 is 3.4% of average load 0.297762 LDB: TIME 30451.2 LOAD: AVG 0.297762 MAX 0.323903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30451.2 LOAD: AVG 0.297762 MAX 0.323903 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30451.2 LOAD: AVG 0.297762 MAX 0.31404 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30451.2 LDB: =============== DONE WITH MIGRATION ================ 30451.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44522000 -658.854 18.0205 201.579 18.0205 -666.749 7.47621 201.579 7.47621 -548.598 GPRESSURE: 44522000 -615.237 67.1828 156.899 140.93 -686.414 -39.1562 303.741 88.9176 -520.93 PRESSAVG: 44522000 73.7936 6.79438 -54.6408 6.79438 -48.0064 -13.6872 -54.6408 -13.6872 38.1281 GPRESSAVG: 44522000 73.0532 5.35671 -56.2874 7.92508 -45.8209 -17.5398 -52.8989 -12.7648 39.136 TIMING: 44522000 CPU: 30449.5, 0.00845525/step Wall: 30449.5, 0.00845526/step, 12.8661 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44522000 1902.0561 10344.2854 6821.8027 88.7704 -67698.6286 -679.2383 0.0000 0.0000 21859.3956 -27361.5565 308.9062 -49220.9521 -27187.5027 310.2283 -624.7337 -607.5269 310634.2781 21.3051 22.1228 PRESSURE: 44522500 -536.222 226.848 -51.5347 226.848 -168.504 -120.638 -51.5347 -120.638 41.2782 GPRESSURE: 44522500 -513.798 308.824 0.0804146 124.459 -108.028 -190.863 77.2488 -103.854 27.5607 PRESSAVG: 44522500 13.6923 -1.65781 52.1322 -1.65781 24.9017 15.3177 52.1322 15.3177 -11.6334 GPRESSAVG: 44522500 13.9827 -2.35121 52.9194 -3.74743 24.4672 16.2942 49.9824 15.8401 -11.6641 TIMING: 44522500 CPU: 30453.7, 0.008405/step Wall: 30453.7, 0.008405/step, 12.7884 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44522500 1860.9345 10176.6748 6795.5664 84.8855 -67664.5608 -697.4434 0.0000 0.0000 21956.3625 -27487.5805 310.2764 -49443.9429 -27313.2577 310.0652 -221.1493 -198.0882 311294.7403 8.9869 8.9286 PRESSURE: 44523000 -296.48 133.844 -354.461 133.844 -297.911 -231.128 -354.461 -231.128 -556.342 GPRESSURE: 44523000 -282.049 193.934 -378.249 -79.8239 -329.939 -89.9934 -399.866 -477.029 -416.216 PRESSAVG: 44523000 28.9044 73.0804 41.3857 73.0804 -47.1768 -26.7771 41.3857 -26.7771 16.6377 GPRESSAVG: 44523000 30.0373 71.6373 40.9384 75.381 -47.097 -26.2036 41.4574 -27.5124 14.7022 TIMING: 44523000 CPU: 30457.9, 0.00837017/step Wall: 30457.9, 0.00837017/step, 12.7343 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44523000 1910.3882 10298.2486 6869.9263 76.1936 -68126.6664 -570.0238 0.0000 0.0000 22074.2063 -27467.7273 311.9418 -49541.9336 -27290.5157 308.9466 -383.5777 -342.7348 310945.7314 -0.5449 -0.7858 PRESSURE: 44523500 -75.7393 139.591 -472.034 139.591 -642.109 88.2835 -472.034 88.2835 -184.788 GPRESSURE: 44523500 -102.566 140.361 -485.869 137.466 -704.37 43.0272 -242.979 148.8 -73.1198 PRESSAVG: 44523500 28.966 24.1783 61.5444 24.1783 -33.9843 -31.5706 61.5444 -31.5706 -0.185524 GPRESSAVG: 44523500 28.733 22.9493 60.8774 24.2205 -33.8522 -33.0357 60.2232 -32.5008 0.843175 TIMING: 44523500 CPU: 30462.1, 0.00842178/step Wall: 30462.1, 0.00842177/step, 12.8116 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44523500 1865.4010 10259.5798 6847.7639 91.2524 -68115.1029 -574.4894 0.0000 0.0000 21951.6361 -27673.9592 310.2097 -49625.5953 -27499.6571 309.1751 -300.8790 -293.3522 310253.1326 -1.7346 -1.4254 LDB: ============= START OF LOAD BALANCING ============== 30464.3 LDB: ============== END OF LOAD BALANCING =============== 30464.3 LDB: =============== DONE WITH MIGRATION ================ 30464.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30464.7 LDB: Largest compute 952 load 0.040288 is 13.5% of average load 0.297557 LDB: Average compute 0.010229 is 3.4% of average load 0.297557 LDB: TIME 30464.7 LOAD: AVG 0.297557 MAX 0.322344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30464.7 LOAD: AVG 0.297557 MAX 0.322344 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30464.7 LOAD: AVG 0.297557 MAX 0.31352 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30464.7 LDB: =============== DONE WITH MIGRATION ================ 30464.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44524000 234.666 -74.338 92.9077 -74.338 277.092 381.58 92.9077 381.58 36.2318 GPRESSURE: 44524000 186.229 -97.392 78.2608 19.203 271.522 318.816 112.877 246.804 111.072 PRESSAVG: 44524000 -48.5983 -22.4316 66.2964 -22.4316 -11.3863 0.805211 66.2964 0.805211 -2.91587 GPRESSAVG: 44524000 -47.1395 -23.9121 64.1281 -20.7834 -11.5961 0.710342 66.5895 1.45799 -2.84828 TIMING: 44524000 CPU: 30466.3, 0.00843276/step Wall: 30466.3, 0.00843276/step, 12.8272 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44524000 1863.3116 10349.2367 6879.3204 93.2831 -67803.6748 -683.0229 0.0000 0.0000 21895.3838 -27406.1621 309.4147 -49301.5459 -27235.5324 309.3234 182.6631 189.6075 310149.1933 -20.9668 -20.5280 PRESSURE: 44524500 138.474 16.7618 -28.0646 16.7618 -326.235 -298.848 -28.0646 -298.848 -101.553 GPRESSURE: 44524500 141.104 -201.2 30.6157 -163.905 -384.598 -312.342 -84.204 -285.103 9.55258 PRESSAVG: 44524500 -18.8936 -23.7921 8.01573 -23.7921 -19.3288 56.9173 8.01573 56.9173 -34.7387 GPRESSAVG: 44524500 -20.4759 -22.3164 7.56482 -24.7916 -19.7015 56.037 8.14704 55.0003 -35.0145 TIMING: 44524500 CPU: 30470.5, 0.00837062/step Wall: 30470.5, 0.00837062/step, 12.7315 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44524500 1872.0641 10319.2946 6869.6359 79.1112 -67758.1256 -700.2772 0.0000 0.0000 21850.7957 -27467.5012 308.7846 -49318.2970 -27295.9258 309.6443 -96.4379 -77.9806 310156.7265 -24.3204 -25.0639 WRITING COORDINATES TO DCD FILE AT STEP 44525000 WRITING COORDINATES TO RESTART FILE AT STEP 44525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44525000 310.502 84.07 -59.144 84.07 460.721 103.989 -59.144 103.989 531.921 GPRESSURE: 44525000 332.903 102.532 -123.332 44.3283 625.428 116.704 110.284 135.254 425.182 PRESSAVG: 44525000 90.3866 -22.7228 41.1683 -22.7228 -44.9548 -35.8492 41.1683 -35.8492 8.68365 GPRESSAVG: 44525000 89.5009 -22.0273 41.8583 -23.0598 -45.6951 -37.3528 41.6169 -35.2721 7.87053 TIMING: 44525000 CPU: 30474.7, 0.0084102/step Wall: 30474.7, 0.0084102/step, 12.7905 hours remaining, 3845.406250 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: 44525000 1825.4105 10364.8926 6914.2622 86.0749 -67880.8791 -576.5391 0.0000 0.0000 21771.4677 -27495.3103 307.6636 -49266.7780 -27323.4986 308.4347 434.3814 461.1709 309166.3829 18.0385 17.2254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44525000 LDB: ============= START OF LOAD BALANCING ============== 30477.8 LDB: ============== END OF LOAD BALANCING =============== 30477.8 LDB: =============== DONE WITH MIGRATION ================ 30477.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30478.1 LDB: Largest compute 952 load 0.043647 is 14.6% of average load 0.298040 LDB: Average compute 0.010241 is 3.4% of average load 0.298040 LDB: TIME 30478.1 LOAD: AVG 0.29804 MAX 0.326523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30478.1 LOAD: AVG 0.29804 MAX 0.326523 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30478.1 LOAD: AVG 0.29804 MAX 0.314365 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30478.1 LDB: =============== DONE WITH MIGRATION ================ 30478.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44525500 -88.2853 -193.913 33.1844 -193.913 -165.212 7.7092 33.1844 7.7092 -61.5138 GPRESSURE: 44525500 -32.4483 -128.734 -39.5737 -89.1529 -297.8 -68.6298 481.874 41.6089 111.29 PRESSAVG: 44525500 11.3235 -8.80455 11.6294 -8.80455 -58.7487 58.2319 11.6294 58.2319 -13.3296 GPRESSAVG: 44525500 11.0967 -8.23251 11.1762 -8.26527 -58.869 59.4347 13.9284 58.1607 -11.1025 TIMING: 44525500 CPU: 30478.9, 0.00843892/step Wall: 30478.9, 0.00843892/step, 12.833 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44525500 1850.2968 10324.0155 6858.0436 77.2169 -67367.4858 -955.4390 0.0000 0.0000 21859.7264 -27353.6256 308.9108 -49213.3520 -27184.6480 309.0516 -105.0037 -72.9860 309813.4401 -20.2516 -19.6250 PRESSURE: 44526000 166.744 -234.84 109.157 -234.84 76.1752 -228.792 109.157 -228.792 -869.387 GPRESSURE: 44526000 177.792 -260.572 89.9205 -262.807 34.6886 -270.655 34.166 -255.382 -802.474 PRESSAVG: 44526000 84.2635 -13.9843 6.12232 -13.9843 -26.1547 54.5323 6.12232 54.5323 -1.56178 GPRESSAVG: 44526000 84.6252 -11.7721 7.11209 -14.0354 -26.654 54.8865 6.36503 54.2955 -3.51945 TIMING: 44526000 CPU: 30483.2, 0.00845563/step Wall: 30483.2, 0.00845563/step, 12.8573 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44526000 1869.4633 10382.7453 6857.3824 87.8153 -67630.8605 -870.4388 0.0000 0.0000 21922.2132 -27381.6797 309.7939 -49303.8929 -27211.2456 309.0204 -208.8226 -196.6647 310700.2810 18.8490 18.1506 PRESSURE: 44526500 448.527 15.1343 188.939 15.1343 163.152 30.5964 188.939 30.5964 -763.679 GPRESSURE: 44526500 279.06 -118.789 204.423 -105.96 111.093 59.7924 220.466 -62.6567 -507.012 PRESSAVG: 44526500 63.4698 -24.6782 -66.3431 -24.6782 -68.6665 29.8979 -66.3431 29.8979 -0.0732475 GPRESSAVG: 44526500 62.5222 -26.8141 -66.3093 -23.3478 -67.622 30.6714 -65.561 31.3297 0.00622263 TIMING: 44526500 CPU: 30487.4, 0.00845275/step Wall: 30487.4, 0.00845274/step, 12.8517 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44526500 1907.3385 10313.1049 6867.9691 87.7458 -67831.9717 -587.6053 0.0000 0.0000 22005.8881 -27237.5305 310.9763 -49243.4186 -27069.4784 309.9326 -50.6668 -38.9530 310030.3899 -1.7566 -1.6979 LDB: ============= START OF LOAD BALANCING ============== 30491.3 LDB: ============== END OF LOAD BALANCING =============== 30491.3 LDB: =============== DONE WITH MIGRATION ================ 30491.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30491.7 LDB: Largest compute 134 load 0.042478 is 14.3% of average load 0.297559 LDB: Average compute 0.010256 is 3.4% of average load 0.297559 LDB: TIME 30491.7 LOAD: AVG 0.297559 MAX 0.320008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30491.7 LOAD: AVG 0.297559 MAX 0.320008 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30491.7 LOAD: AVG 0.297559 MAX 0.313766 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30491.7 LDB: =============== DONE WITH MIGRATION ================ 30491.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44527000 122.873 -93.8911 -337.824 -93.8911 173.429 162.794 -337.824 162.794 303.284 GPRESSURE: 44527000 391.888 -50.2144 -409.196 -28.3847 138.937 229.486 -150.882 127.063 99.1752 PRESSAVG: 44527000 66.7488 11.6813 -60.6965 11.6813 -35.4266 -24.1158 -60.6965 -24.1158 13.8732 GPRESSAVG: 44527000 67.3964 11.5006 -59.1396 10.3669 -35.599 -26.7552 -60.5422 -22.8879 14.2353 TIMING: 44527000 CPU: 30491.6, 0.00847041/step Wall: 30491.6, 0.00847041/step, 12.8774 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44527000 1814.5331 10322.8941 6844.3013 85.8333 -67964.7134 -433.9093 0.0000 0.0000 21886.4047 -27444.6561 309.2878 -49331.0608 -27282.6000 310.3826 199.8618 210.0000 310933.0163 15.0652 15.3442 PRESSURE: 44527500 42.6708 289.386 113.82 289.386 -80.3828 180.785 113.82 180.785 -129.87 GPRESSURE: 44527500 -58.3728 211.759 156.86 151.988 82.8698 118.055 339.407 -43.8042 -98.7434 PRESSAVG: 44527500 -4.15371 38.4804 4.93301 38.4804 14.6528 24.7024 4.93301 24.7024 13.6385 GPRESSAVG: 44527500 -5.14751 40.028 4.13544 39.1851 13.1318 27.0815 5.22023 24.8933 13.0263 TIMING: 44527500 CPU: 30495.8, 0.00843378/step Wall: 30495.8, 0.00843378/step, 12.8205 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44527500 1893.0350 10414.4023 6847.9051 88.3123 -67794.9861 -674.6087 0.0000 0.0000 21974.9901 -27250.9500 310.5397 -49225.9400 -27080.5913 310.5165 -55.8606 -24.7488 310037.3524 8.0459 7.0035 PRESSURE: 44528000 129.226 35.5821 14.574 35.5821 117.387 42.5479 14.574 42.5479 -53.1553 GPRESSURE: 44528000 39.2715 -182.339 23.1968 108.982 141.296 135.731 -25.2521 190.655 32.0901 PRESSAVG: 44528000 -24.4325 -46.0857 20.8175 -46.0857 33.2479 58.5121 20.8175 58.5121 -13.8178 GPRESSAVG: 44528000 -22.8414 -45.3631 21.8516 -44.4782 30.6979 58.266 21.3792 59.185 -13.261 TIMING: 44528000 CPU: 30500, 0.00837292/step Wall: 30500, 0.00837292/step, 12.7268 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44528000 1886.5253 10212.0312 6899.2689 84.7387 -67610.2926 -769.9853 0.0000 0.0000 22012.7566 -27284.9572 311.0734 -49297.7138 -27106.1508 310.5802 64.4861 70.8858 310998.2603 -1.6675 -1.8015 LDB: ============= START OF LOAD BALANCING ============== 30504.8 LDB: ============== END OF LOAD BALANCING =============== 30504.8 LDB: =============== DONE WITH MIGRATION ================ 30504.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30505.1 LDB: Largest compute 128 load 0.044209 is 14.9% of average load 0.296781 LDB: Average compute 0.010194 is 3.4% of average load 0.296781 LDB: TIME 30505.1 LOAD: AVG 0.296781 MAX 0.324377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30505.1 LOAD: AVG 0.296781 MAX 0.324377 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30505.1 LOAD: AVG 0.296781 MAX 0.313015 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30505.1 LDB: =============== DONE WITH MIGRATION ================ 30505.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44528500 603.126 61.2197 -15.6681 61.2197 299.012 -116.757 -15.6681 -116.757 180.083 GPRESSURE: 44528500 643.185 90.6262 143.726 63.0151 247.887 -207.306 -94.1742 -166.221 277.32 PRESSAVG: 44528500 2.67606 -29.3892 22.0677 -29.3892 3.09714 30.6402 22.0677 30.6402 -4.40135 GPRESSAVG: 44528500 2.37308 -30.4625 23.2788 -30.7522 2.00724 31.2519 21.1262 27.3705 -3.14259 TIMING: 44528500 CPU: 30504.2, 0.00840068/step Wall: 30504.2, 0.00840068/step, 12.7679 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44528500 1875.7827 10322.7608 6871.6321 75.2361 -67766.9903 -561.4483 0.0000 0.0000 22094.6605 -27088.3664 312.2308 -49183.0268 -26919.2636 310.4451 360.7407 389.4638 312083.5914 0.4573 0.4126 PRESSURE: 44529000 -184.246 96.3148 -188.82 96.3148 145.021 82.1836 -188.82 82.1836 328.438 GPRESSURE: 44529000 -216.108 187.173 -86.0687 125.801 328.702 -6.23575 -231.954 57.9522 205.277 PRESSAVG: 44529000 -21.4985 15.9888 -15.4734 15.9888 -0.689776 1.37865 -15.4734 1.37865 5.5128 GPRESSAVG: 44529000 -20.7226 17.0673 -15.7719 16.4421 -1.48491 0.446918 -14.5102 2.69916 5.50068 TIMING: 44529000 CPU: 30508.4, 0.00838304/step Wall: 30508.4, 0.00838304/step, 12.7399 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44529000 1874.3797 10359.9709 6862.6840 79.6772 -67903.2021 -515.0457 0.0000 0.0000 21876.4617 -27365.0744 309.1473 -49241.5361 -27192.8977 311.3480 96.4042 105.9573 310555.3328 -5.5585 -5.5689 PRESSURE: 44529500 163.812 311.086 -90.1337 311.086 15.2014 62.588 -90.1337 62.588 -250.067 GPRESSURE: 44529500 148.253 353.758 -80.9593 115.841 88.036 114.737 196.75 -142.474 -293.208 PRESSAVG: 44529500 -7.82842 38.2611 -40.8791 38.2611 19.1556 15.1986 -40.8791 15.1986 17.1309 GPRESSAVG: 44529500 -6.47449 39.0002 -41.8763 40.2958 19.0085 14.6208 -41.4939 14.8846 17.226 TIMING: 44529500 CPU: 30512.6, 0.00838156/step Wall: 30512.6, 0.00838156/step, 12.7365 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44529500 1879.6255 10429.8904 6855.3848 86.3282 -67901.3238 -768.5594 0.0000 0.0000 22053.3876 -27365.2667 311.6476 -49418.6543 -27194.8549 310.2351 -23.6845 -18.9729 311044.2472 9.4860 9.9200 LDB: ============= START OF LOAD BALANCING ============== 30518.2 LDB: ============== END OF LOAD BALANCING =============== 30518.2 LDB: =============== DONE WITH MIGRATION ================ 30518.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30518.5 LDB: Largest compute 2937 load 0.040404 is 13.6% of average load 0.297002 LDB: Average compute 0.010223 is 3.4% of average load 0.297002 LDB: TIME 30518.5 LOAD: AVG 0.297002 MAX 0.322203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30518.5 LOAD: AVG 0.297002 MAX 0.322203 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30518.5 LOAD: AVG 0.297002 MAX 0.312598 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30518.5 LDB: =============== DONE WITH MIGRATION ================ 30518.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44530000 WRITING COORDINATES TO RESTART FILE AT STEP 44530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44530000 41.6693 180.995 -68.6969 180.995 -673.182 -497.462 -68.6969 -497.462 -312.1 GPRESSURE: 44530000 174.572 8.32907 -53.1194 2.27848 -665.404 -634.938 -64.9456 -491.053 -372.195 PRESSAVG: 44530000 -31.0807 57.9874 -33.8978 57.9874 -25.4008 -89.9535 -33.8978 -89.9535 -12.8169 GPRESSAVG: 44530000 -33.0153 56.7368 -33.0478 57.4892 -26.3738 -90.9316 -34.2601 -90.7015 -13.1234 TIMING: 44530000 CPU: 30516.8, 0.00844001/step Wall: 30516.8, 0.00844001/step, 12.8241 hours remaining, 3845.406250 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: 44530000 1829.0096 10319.4138 6871.2402 84.2692 -68112.2957 -503.9635 0.0000 0.0000 21928.1202 -27584.2062 309.8773 -49512.3264 -27402.7986 310.2667 -314.5376 -287.6757 311251.3698 -23.0995 -24.1708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44530000 PRESSURE: 44530500 -206.363 132.554 80.3088 132.554 537.312 28.0561 80.3088 28.0561 -177.533 GPRESSURE: 44530500 -104.506 62.1656 -18.0843 145.267 332.496 121.038 -40.4701 52.2341 -28.5459 PRESSAVG: 44530500 50.5182 43.0045 -43.0256 43.0045 2.06699 -22.8471 -43.0256 -22.8471 5.51038 GPRESSAVG: 44530500 49.7361 41.8109 -42.7514 44.5724 2.71752 -22.5188 -45.9509 -20.1633 5.69938 TIMING: 44530500 CPU: 30521, 0.00841797/step Wall: 30521, 0.00841797/step, 12.7895 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44530500 1839.5935 10392.6162 6919.9210 97.0523 -67798.7810 -672.9182 0.0000 0.0000 21807.4978 -27415.0185 308.1728 -49222.5162 -27235.1404 309.3569 51.1389 66.4815 310649.1785 19.3652 19.3843 PRESSURE: 44531000 -541.221 191.319 263.706 191.319 -204.405 -301.586 263.706 -301.586 -289.537 GPRESSURE: 44531000 -456.02 335.484 269.225 236.722 -72.3692 -230.369 76.13 -388.649 -392.551 PRESSAVG: 44531000 -28.043 17.3495 -16.8833 17.3495 36.7527 -8.59959 -16.8833 -8.59959 3.03225 GPRESSAVG: 44531000 -29.3217 18.7726 -18.0562 17.1166 38.3029 -8.49305 -15.1643 -9.57349 1.32224 TIMING: 44531000 CPU: 30525.2, 0.00840596/step Wall: 30525.2, 0.00840596/step, 12.77 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44531000 1921.8712 10280.8169 6846.4191 86.0630 -67808.5860 -709.4366 0.0000 0.0000 21889.5732 -27493.2793 309.3326 -49382.8525 -27321.6432 310.3541 -345.0543 -306.9802 311208.6352 3.9140 3.4345 PRESSURE: 44531500 111.844 271.263 382.638 271.263 -257.658 298.969 382.638 298.969 185.238 GPRESSURE: 44531500 214.639 332.328 168.664 211.92 -206.896 307.928 215.388 249.612 178.656 PRESSAVG: 44531500 29.1815 36.2841 -17.0767 36.2841 11.867 29.9543 -17.0767 29.9543 -25.0816 GPRESSAVG: 44531500 29.339 33.2086 -18.6911 34.7378 13.2887 28.949 -17.1486 29.8626 -24.9398 TIMING: 44531500 CPU: 30529.4, 0.00838737/step Wall: 30529.4, 0.00838737/step, 12.7407 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44531500 1862.1397 10239.5384 6852.2984 83.8169 -67911.0477 -580.6399 0.0000 0.0000 21701.4756 -27752.4185 306.6745 -49453.8941 -27572.9212 308.7674 13.1415 62.1330 310594.6984 5.3223 5.8960 LDB: ============= START OF LOAD BALANCING ============== 30531.7 LDB: ============== END OF LOAD BALANCING =============== 30531.7 LDB: =============== DONE WITH MIGRATION ================ 30531.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30532 LDB: Largest compute 952 load 0.040791 is 13.7% of average load 0.297057 LDB: Average compute 0.010239 is 3.4% of average load 0.297057 LDB: TIME 30532 LOAD: AVG 0.297057 MAX 0.325181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30532 LOAD: AVG 0.297057 MAX 0.325181 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30532 LOAD: AVG 0.297057 MAX 0.313188 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30532 LDB: =============== DONE WITH MIGRATION ================ 30532 Info: useSync: 1 useProxySync: 0 PRESSURE: 44532000 -222.961 216.445 104.279 216.445 -23.1663 75.7797 104.279 75.7797 -412.032 GPRESSURE: 44532000 -150.175 132.001 133.087 115.927 7.38138 111.725 193.923 -76.6228 -589.162 PRESSAVG: 44532000 14.0963 45.3439 3.59618 45.3439 28.6338 10.8965 3.59618 10.8965 15.4168 GPRESSAVG: 44532000 12.3551 44.8454 4.46156 47.8688 27.4233 10.8789 3.93086 11.7919 14.7036 TIMING: 44532000 CPU: 30533.7, 0.00844024/step Wall: 30533.7, 0.00844024/step, 12.8198 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44532000 1965.8861 10277.4653 6819.5129 74.5052 -68113.6443 -613.3513 0.0000 0.0000 21953.5352 -27636.0909 310.2365 -49589.6261 -27469.2117 308.5283 -219.3863 -243.9851 311159.8927 19.3823 18.1607 PRESSURE: 44532500 420.246 -301.193 281.438 -301.193 339.547 67.4934 281.438 67.4934 -202.683 GPRESSURE: 44532500 383.337 -163.643 274.852 -337.166 372.495 291.251 104.952 134.853 -189.519 PRESSAVG: 44532500 26.6973 11.7781 -39.3601 11.7781 -17.865 28.3725 -39.3601 28.3725 13.3561 GPRESSAVG: 44532500 28.1219 11.4428 -38.3695 8.79693 -18.8142 29.0233 -40.9493 28.2887 13.5511 TIMING: 44532500 CPU: 30537.8, 0.00837689/step Wall: 30537.8, 0.00837688/step, 12.7224 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44532500 1857.2563 10334.8624 6865.2030 85.0560 -67785.3500 -704.2803 0.0000 0.0000 21818.7915 -27528.4610 308.3324 -49347.2526 -27348.5027 308.6990 185.7032 188.7711 310477.2107 7.3961 7.6196 PRESSURE: 44533000 -57.3274 81.8421 -90.2228 81.8421 -234.57 48.8534 -90.2228 48.8534 191.862 GPRESSURE: 44533000 120.724 6.51851 -218.116 98.6002 -224.637 33.1761 4.11257 155.415 -2.37197 PRESSAVG: 44533000 17.3155 -54.1969 2.07765 -54.1969 -11.8786 11.648 2.07765 11.648 29.7122 GPRESSAVG: 44533000 16.6448 -55.0357 -0.992473 -52.1224 -12.4076 10.7871 -0.10159 15.6519 29.1541 TIMING: 44533000 CPU: 30542, 0.00838407/step Wall: 30542, 0.00838407/step, 12.7321 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44533000 1856.4555 10388.3195 6908.6417 90.2763 -67954.8672 -635.4892 0.0000 0.0000 21875.0513 -27471.6121 309.1274 -49346.6634 -27305.7510 308.3186 -33.3454 -35.4282 310079.9709 11.7164 11.1304 LDB: ============= START OF LOAD BALANCING ============== 30545.1 LDB: ============== END OF LOAD BALANCING =============== 30545.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30545.1 LDB: ============= START OF LOAD BALANCING ============== 30545.4 LDB: Largest compute 128 load 0.041133 is 13.8% of average load 0.297348 LDB: Average compute 0.010242 is 3.4% of average load 0.297348 LDB: TIME 30545.4 LOAD: AVG 0.297348 MAX 0.320283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30545.4 LOAD: AVG 0.297348 MAX 0.320283 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30545.5 LOAD: AVG 0.297348 MAX 0.313593 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30545.5 LDB: =============== DONE WITH MIGRATION ================ 30545.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44533500 654.332 -337.33 -352.373 -337.33 662.543 -114.117 -352.373 -114.117 -40.9504 GPRESSURE: 44533500 487.611 -173.843 -552.388 -465.364 682.949 -134.437 -248.881 47.5916 68.4012 PRESSAVG: 44533500 26.7743 -64.6628 -16.6094 -64.6628 -20.9304 24.9495 -16.6094 24.9495 16.5009 GPRESSAVG: 44533500 27.894 -63.8697 -15.1759 -64.7558 -21.7983 25.2881 -16.0223 24.9485 17.2554 TIMING: 44533500 CPU: 30546.3, 0.00844969/step Wall: 30546.3, 0.00844969/step, 12.8306 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44533500 1820.7158 10308.2421 6891.3126 78.6884 -68019.2429 -620.3763 0.0000 0.0000 21834.6653 -27705.9950 308.5567 -49540.6604 -27533.2756 309.4069 425.3081 412.9873 309073.9237 7.4482 7.7837 PRESSURE: 44534000 850.078 -176.186 187.176 -176.186 298.827 76.0741 187.176 76.0741 14.5433 GPRESSURE: 44534000 712.613 -158.333 203.669 22.5289 321.567 -16.4141 249.328 -112.551 179.227 PRESSAVG: 44534000 -8.596 -39.4317 -8.72893 -39.4317 27.3611 -13.8646 -8.72893 -13.8646 -3.95712 GPRESSAVG: 44534000 -8.37689 -39.7803 -9.45882 -40.5103 27.764 -15.27 -9.82669 -13.8608 -5.27139 TIMING: 44534000 CPU: 30550.5, 0.0084353/step Wall: 30550.5, 0.0084353/step, 12.8076 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44534000 1851.5319 10367.5500 6872.3625 74.3991 -67855.3660 -652.8224 0.0000 0.0000 21945.2391 -27397.1056 310.1193 -49342.3448 -27228.5699 308.4425 387.8161 404.4690 310850.4841 4.9360 4.7053 PRESSURE: 44534500 296.625 -392.681 -63.8784 -392.681 -346.494 338.426 -63.8784 338.426 -325.291 GPRESSURE: 44534500 331.724 -316.486 -121.679 -231.052 -375.197 279.611 -115.849 283.15 -268.522 PRESSAVG: 44534500 90.2047 -77.9271 -30.2674 -77.9271 -14.1128 -22.7271 -30.2674 -22.7271 -28.7545 GPRESSAVG: 44534500 89.4302 -78.642 -30.8654 -80.2424 -12.0057 -22.343 -29.72 -23.2427 -28.8177 TIMING: 44534500 CPU: 30554.7, 0.00845429/step Wall: 30554.7, 0.00845429/step, 12.8353 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44534500 1840.4085 10345.8904 6799.9248 83.7897 -67717.4998 -645.0154 0.0000 0.0000 21872.0682 -27420.4335 309.0852 -49292.5017 -27237.8261 310.2589 -125.0535 -103.9985 311813.8194 15.7791 16.2022 LDB: ============= START OF LOAD BALANCING ============== 30558.6 LDB: ============== END OF LOAD BALANCING =============== 30558.6 LDB: =============== DONE WITH MIGRATION ================ 30558.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30558.9 LDB: Largest compute 952 load 0.041177 is 13.9% of average load 0.296719 LDB: Average compute 0.010178 is 3.4% of average load 0.296719 LDB: TIME 30558.9 LOAD: AVG 0.296719 MAX 0.319702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30558.9 LOAD: AVG 0.296719 MAX 0.319702 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30558.9 LOAD: AVG 0.296719 MAX 0.312722 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30558.9 LDB: =============== DONE WITH MIGRATION ================ 30559 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44535000 WRITING COORDINATES TO RESTART FILE AT STEP 44535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44535000 -31.5296 85.4562 -81.9441 85.4562 99.8756 -41.447 -81.9441 -41.447 291.138 GPRESSURE: 44535000 167.494 -80.2238 -57.8907 28.7423 -82.9582 -45.7357 -40.8196 -29.8456 329.464 PRESSAVG: 44535000 -12.9851 -66.2088 22.0656 -66.2088 8.02885 -2.62902 22.0656 -2.62902 -15.7505 GPRESSAVG: 44535000 -12.378 -66.8784 21.9391 -67.7199 9.43939 -3.2909 23.5149 -2.397 -14.7899 TIMING: 44535000 CPU: 30558.9, 0.0084396/step Wall: 30558.9, 0.0084396/step, 12.8118 hours remaining, 3845.406250 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: 44535000 1828.6898 10389.7497 6844.8468 80.9853 -67523.3217 -756.4986 0.0000 0.0000 22049.2627 -27086.2861 311.5893 -49135.5488 -26909.2474 309.8106 119.8279 137.9998 310604.9238 -6.9022 -5.9095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44535000 PRESSURE: 44535500 583.331 258.591 58.4354 258.591 506.483 209.321 58.4354 209.321 25.8715 GPRESSURE: 44535500 822.845 145.402 75.5948 244.87 534.177 251.079 35.0341 18.5714 -151.707 PRESSAVG: 44535500 42.2713 -49.8353 34.2204 -49.8353 12.3182 39.9864 34.2204 39.9864 7.38047 GPRESSAVG: 44535500 43.2432 -49.3079 35.641 -51.0718 12.5848 41.9042 33.605 39.9494 7.97145 TIMING: 44535500 CPU: 30563.1, 0.00831245/step Wall: 30563.1, 0.00831245/step, 12.6176 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44535500 1881.6318 10398.7742 6874.3353 76.4649 -68101.5701 -472.0882 0.0000 0.0000 21931.7162 -27410.7359 309.9282 -49342.4521 -27243.2002 310.0464 371.8951 401.7715 310595.5868 20.6567 21.2665 PRESSURE: 44536000 363.314 135.836 -193.202 135.836 -114.024 -193.735 -193.202 -193.735 -58.5599 GPRESSURE: 44536000 418.563 120.124 -262.152 -37.9819 -150.692 -104.479 59.8035 -122.578 29.9456 PRESSAVG: 44536000 -35.4467 -1.01817 55.4375 -1.01817 13.3197 44.7511 55.4375 44.7511 -18.5132 GPRESSAVG: 44536000 -36.9269 -0.251511 54.9731 -0.996162 11.1341 44.5022 52.3458 46.9113 -19.4141 TIMING: 44536000 CPU: 30567.3, 0.00837484/step Wall: 30567.3, 0.00837484/step, 12.7111 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44536000 1874.7097 10359.6180 6909.0589 92.1358 -67804.4090 -589.1647 0.0000 0.0000 22058.0100 -27100.0413 311.7129 -49158.0513 -26923.2381 310.2945 63.5769 99.2724 311284.4414 -13.5467 -15.0690 LDB: ============= START OF LOAD BALANCING ============== 30572 LDB: ============== END OF LOAD BALANCING =============== 30572 LDB: =============== DONE WITH MIGRATION ================ 30572 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30572.3 LDB: Largest compute 128 load 0.041252 is 13.9% of average load 0.296535 LDB: Average compute 0.010206 is 3.4% of average load 0.296535 LDB: TIME 30572.3 LOAD: AVG 0.296535 MAX 0.319745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30572.3 LOAD: AVG 0.296535 MAX 0.319745 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30572.3 LOAD: AVG 0.296535 MAX 0.312746 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30572.3 LDB: =============== DONE WITH MIGRATION ================ 30572.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44536500 -575.024 -245.869 -85.6321 -245.869 -478.016 120.563 -85.6321 120.563 576.755 GPRESSURE: 44536500 -550.351 -181.006 79.6435 -367.292 -379.63 138.218 18.6207 75.9927 482.799 PRESSAVG: 44536500 37.5006 -48.0258 -20.9721 -48.0258 6.79661 46.8419 -20.9721 46.8419 -21.0134 GPRESSAVG: 44536500 36.3983 -48.7815 -20.9046 -45.6143 4.23803 47.8876 -20.6157 42.7378 -18.8865 TIMING: 44536500 CPU: 30571.5, 0.0083831/step Wall: 30571.5, 0.0083831/step, 12.7225 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44536500 1844.6153 10503.2767 6862.1224 89.0273 -67537.9416 -737.4581 0.0000 0.0000 21951.2780 -27025.0801 310.2046 -48976.3581 -26851.2166 311.3699 -158.7617 -149.0605 311467.3478 7.7613 7.2500 PRESSURE: 44537000 -228.347 172.961 25.5079 172.961 -627.179 -12.2485 25.5079 -12.2485 -104.565 GPRESSURE: 44537000 -438.291 44.5726 126.526 205.42 -396.348 -66.2943 -232.406 5.91422 -38.7303 PRESSAVG: 44537000 -28.1321 -72.4159 19.0671 -72.4159 17.0787 38.8718 19.0671 38.8718 7.6933 GPRESSAVG: 44537000 -28.3253 -73.0008 19.0966 -71.2048 17.9128 37.5072 17.7604 39.5571 8.4527 TIMING: 44537000 CPU: 30575.6, 0.00833911/step Wall: 30575.6, 0.00833911/step, 12.6546 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44537000 1898.4058 10423.5047 6886.3756 103.7568 -67661.8423 -629.8826 0.0000 0.0000 21979.4035 -27000.2784 310.6020 -48979.6819 -26824.4192 312.2627 -320.0301 -291.1232 312903.0319 -1.1200 -0.6533 PRESSURE: 44537500 -611.195 -100.283 381.218 -100.283 -86.4449 301.806 381.218 301.806 -26.8678 GPRESSURE: 44537500 -575.375 -216.372 352.467 -28.11 162.516 353.134 261.056 334.995 -192.648 PRESSAVG: 44537500 -12.2127 -34.9995 -29.7136 -34.9995 -22.1448 32.4867 -29.7136 32.4867 -7.96029 GPRESSAVG: 44537500 -10.9035 -35.2136 -27.7979 -32.6441 -22.6094 32.2276 -30.3428 31.603 -9.5755 TIMING: 44537500 CPU: 30579.8, 0.00841908/step Wall: 30579.8, 0.00841908/step, 12.7748 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44537500 1874.3137 10421.5744 6839.3676 90.4461 -67796.9131 -595.4214 0.0000 0.0000 22150.5939 -27016.0387 313.0212 -49166.6326 -26850.0178 312.0397 -241.5025 -201.8355 310969.7299 -14.1059 -14.3628 LDB: ============= START OF LOAD BALANCING ============== 30585.4 LDB: ============== END OF LOAD BALANCING =============== 30585.4 LDB: =============== DONE WITH MIGRATION ================ 30585.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30585.8 LDB: Largest compute 134 load 0.042933 is 14.4% of average load 0.298003 LDB: Average compute 0.010230 is 3.4% of average load 0.298003 LDB: TIME 30585.8 LOAD: AVG 0.298003 MAX 0.319754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30585.8 LOAD: AVG 0.298003 MAX 0.319754 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30585.8 LOAD: AVG 0.298003 MAX 0.314237 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30585.8 LDB: =============== DONE WITH MIGRATION ================ 30585.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44538000 662.464 178.691 -149.179 178.691 118.873 -130.578 -149.179 -130.578 386.883 GPRESSURE: 44538000 823.258 120.857 -208.863 289.481 188.861 -69.8108 77.7588 -124.824 209.219 PRESSAVG: 44538000 -30.1331 40.181 -25.2112 40.181 -8.08404 -3.81504 -25.2112 -3.81504 17.0226 GPRESSAVG: 44538000 -30.8646 40.0243 -26.4946 37.7271 -9.53857 -3.56018 -26.1787 -3.14712 16.3658 TIMING: 44538000 CPU: 30584.1, 0.00843585/step Wall: 30584.1, 0.00843585/step, 12.7991 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44538000 1802.5507 10446.2335 6881.8230 95.1420 -67764.7264 -583.1320 0.0000 0.0000 22027.3213 -27094.7878 311.2792 -49122.1091 -26922.1812 311.3830 389.4066 407.1127 309683.6546 -7.0648 -8.0125 PRESSURE: 44538500 -587.798 110.556 -205.322 110.556 -303.746 33.7575 -205.322 33.7575 -300.999 GPRESSURE: 44538500 -551.895 206.533 -114.084 -1.04809 -360.206 75.8985 -226.434 -14.0989 -217.285 PRESSAVG: 44538500 34.9126 14.2274 -27.4863 14.2274 38.6358 66.828 -27.4863 66.828 28.5346 GPRESSAVG: 44538500 33.8861 14.6157 -26.1868 12.7984 40.1604 68.5056 -29.1393 65.7872 28.4531 TIMING: 44538500 CPU: 30588.3, 0.00840941/step Wall: 30588.3, 0.00840941/step, 12.7578 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44538500 1900.5130 10326.7433 6836.3555 80.7517 -67699.6106 -630.0043 0.0000 0.0000 22076.3594 -27108.8919 311.9722 -49185.2513 -26938.3756 311.5593 -397.5140 -376.4619 311836.5685 34.0277 34.1665 PRESSURE: 44539000 536.432 213.15 -33.1668 213.15 473.683 379.305 -33.1668 379.305 554.862 GPRESSURE: 44539000 527.498 -11.9819 -8.81881 268.725 476.207 364.596 247.679 343.746 555.763 PRESSAVG: 44539000 16.008 24.556 -9.34276 24.556 17.5491 27.2011 -9.34276 27.2011 29.8118 GPRESSAVG: 44539000 17.9795 22.1029 -9.49745 25.4316 18.7297 26.5048 -5.6352 28.9032 29.2009 TIMING: 44539000 CPU: 30592.5, 0.00841679/step Wall: 30592.5, 0.00841679/step, 12.7678 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44539000 1876.7578 10569.3928 6855.6021 85.2507 -67990.5255 -588.3909 0.0000 0.0000 21986.9564 -27204.9567 310.7088 -49191.9131 -27033.1729 311.2959 521.6589 519.8223 308965.4869 21.1229 21.9700 PRESSURE: 44539500 80.2857 -354.466 -187.403 -354.466 48.5443 171.666 -187.403 171.666 407.286 GPRESSURE: 44539500 76.3128 -380.708 -157.309 -251.776 148.854 229.164 -282.391 -35.0193 370.959 PRESSAVG: 44539500 68.3856 72.0983 13.9148 72.0983 -25.3259 5.66801 13.9148 5.66801 21.7337 GPRESSAVG: 44539500 70.6996 74.1142 15.1139 72.9218 -25.9136 6.87231 13.9807 8.83819 21.9281 TIMING: 44539500 CPU: 30596.7, 0.00842378/step Wall: 30596.7, 0.00842378/step, 12.7772 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44539500 1793.8497 10353.5137 6896.2847 84.5184 -67625.7622 -790.1888 0.0000 0.0000 21980.1806 -27307.6040 310.6130 -49287.7846 -27136.1983 310.6053 178.7055 198.7086 309220.2501 21.5978 22.2380 LDB: ============= START OF LOAD BALANCING ============== 30598.9 LDB: ============== END OF LOAD BALANCING =============== 30598.9 LDB: =============== DONE WITH MIGRATION ================ 30598.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30599.3 LDB: Largest compute 952 load 0.041668 is 13.9% of average load 0.298856 LDB: Average compute 0.010283 is 3.4% of average load 0.298856 LDB: TIME 30599.3 LOAD: AVG 0.298856 MAX 0.325273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30599.3 LOAD: AVG 0.298856 MAX 0.325273 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30599.3 LOAD: AVG 0.298856 MAX 0.314885 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30599.3 LDB: =============== DONE WITH MIGRATION ================ 30599.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44540000 WRITING COORDINATES TO RESTART FILE AT STEP 44540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44540000 412.841 344.699 81.8841 344.699 -191.356 -42.9002 81.8841 -42.9002 513.455 GPRESSURE: 44540000 544.568 462.972 43.0369 249.624 -204.559 -105.132 116.332 -100.664 441.843 PRESSAVG: 44540000 31.2325 37.9633 -53.9022 37.9633 -73.3984 19.5198 -53.9022 19.5198 8.51448 GPRESSAVG: 44540000 32.0563 37.7651 -54.0037 37.0742 -72.883 18.6538 -53.9187 21.0523 8.11222 TIMING: 44540000 CPU: 30601, 0.00867833/step Wall: 30601, 0.00867833/step, 13.1621 hours remaining, 3845.406250 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: 44540000 1812.1877 10302.0766 6878.5373 90.8766 -67741.4932 -575.9750 0.0000 0.0000 21993.0015 -27240.7885 310.7942 -49233.7900 -27075.2888 310.0309 244.9803 260.6171 309800.9058 -11.2171 -10.9048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44540000 PRESSURE: 44540500 466.167 90.8165 -263.345 90.8165 473.708 -286.05 -263.345 -286.05 1052.99 GPRESSURE: 44540500 462.787 146.717 -382.614 148.673 578.742 -61.3139 -363.89 -371.567 943.031 PRESSAVG: 44540500 60.0834 -28.3829 -18.7898 -28.3829 44.9131 -104.876 -18.7898 -104.876 8.27307 GPRESSAVG: 44540500 59.1728 -30.6077 -18.5439 -28.1993 44.3301 -102.604 -18.5119 -106.24 10.7392 TIMING: 44540500 CPU: 30605.3, 0.00846446/step Wall: 30605.3, 0.00846446/step, 12.8366 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44540500 1826.1124 10400.2555 6866.5975 80.6634 -67767.4798 -666.4832 0.0000 0.0000 21970.5736 -27289.7606 310.4773 -49260.3342 -27115.4381 310.7127 664.2874 661.5199 309023.8168 37.7565 38.0807 PRESSURE: 44541000 261.425 372.072 -414.332 372.072 -454.224 91.8952 -414.332 91.8952 -1233.68 GPRESSURE: 44541000 370.476 197.705 -440.415 532.487 -504.528 213.515 -224.519 41.4306 -1213.85 PRESSAVG: 44541000 42.4927 -16.8876 55.9396 -16.8876 -19.0393 -44.4338 55.9396 -44.4338 8.89394 GPRESSAVG: 44541000 42.5913 -16.2635 55.7229 -17.6683 -19.1054 -43.689 55.7792 -44.2677 9.16079 TIMING: 44541000 CPU: 30609.4, 0.00839295/step Wall: 30609.4, 0.00839295/step, 12.727 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44541000 1867.6400 10405.6265 6854.7335 76.1491 -67775.2832 -741.7038 0.0000 0.0000 21821.6439 -27491.1939 308.3727 -49312.8378 -27317.8306 309.6404 -475.4946 -449.2994 310747.0837 10.7824 10.8822 LDB: ============= START OF LOAD BALANCING ============== 30612.5 LDB: ============== END OF LOAD BALANCING =============== 30612.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30612.5 LDB: ============= START OF LOAD BALANCING ============== 30612.9 LDB: Largest compute 952 load 0.040684 is 13.7% of average load 0.296755 LDB: Average compute 0.010177 is 3.4% of average load 0.296755 LDB: TIME 30612.9 LOAD: AVG 0.296755 MAX 0.322307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30612.9 LOAD: AVG 0.296755 MAX 0.322307 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30612.9 LOAD: AVG 0.296755 MAX 0.312754 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30612.9 LDB: =============== DONE WITH MIGRATION ================ 30612.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44541500 478.533 -241.635 422.231 -241.635 -273.642 -78.8442 422.231 -78.8442 415.925 GPRESSURE: 44541500 423.676 -49.171 418.349 -420.517 -217.175 -4.68844 547.679 -19.0329 442.754 PRESSAVG: 44541500 -0.700254 -16.2227 23.8357 -16.2227 -41.6662 -8.24859 23.8357 -8.24859 -22.4998 GPRESSAVG: 44541500 0.497346 -17.127 23.9274 -17.0165 -41.673 -7.734 24.4277 -4.87362 -22.6536 TIMING: 44541500 CPU: 30613.6, 0.00838689/step Wall: 30613.6, 0.00838689/step, 12.7166 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44541500 1911.0842 10256.7120 6845.5083 88.7797 -67834.9796 -595.9367 0.0000 0.0000 21762.2146 -27566.6175 307.5328 -49328.8321 -27407.6270 309.2811 206.9385 216.4183 309833.7058 -21.6221 -21.2764 PRESSURE: 44542000 -372.467 72.5003 -121.212 72.5003 424.296 273.816 -121.212 273.816 474.03 GPRESSURE: 44542000 -76.0464 -35.8458 11.5583 -66.4708 256.27 29.1607 -10.567 317.105 491.99 PRESSAVG: 44542000 35.451 -7.76584 21.7144 -7.76584 -1.4845 -4.89384 21.7144 -4.89384 -10.9319 GPRESSAVG: 44542000 34.4014 -9.01902 21.0894 -7.04411 -2.99082 -7.11378 21.4988 -7.21091 -9.21779 TIMING: 44542000 CPU: 30617.8, 0.00839735/step Wall: 30617.8, 0.00839735/step, 12.7313 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44542000 1839.5612 10352.3196 6807.1157 85.1025 -67842.9636 -715.6871 0.0000 0.0000 22046.3943 -27428.1574 311.5487 -49474.5517 -27258.3741 308.9613 175.2861 224.0711 309234.7189 7.6782 7.3976 PRESSURE: 44542500 -314.673 -14.4286 -53.5324 -14.4286 -595.081 -524.373 -53.5324 -524.373 -445.045 GPRESSURE: 44542500 -265.289 -72.8297 -71.3517 32.7646 -544.148 -596.978 114.878 -398.358 -541.972 PRESSAVG: 44542500 97.8849 81.8296 13.9558 81.8296 -67.9227 -68.3515 13.9558 -68.3515 29.0722 GPRESSAVG: 44542500 96.0091 82.07 14.296 82.7211 -66.3936 -69.1382 14.3284 -68.7227 29.1 TIMING: 44542500 CPU: 30622.1, 0.00843923/step Wall: 30622.1, 0.00843923/step, 12.7936 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44542500 1852.0532 10389.5758 6857.1749 96.1373 -67647.6122 -828.8230 0.0000 0.0000 22040.8685 -27240.6256 311.4706 -49281.4940 -27068.5296 311.0878 -451.5996 -450.4695 310993.4526 19.6782 19.5718 LDB: ============= START OF LOAD BALANCING ============== 30626 LDB: ============== END OF LOAD BALANCING =============== 30626 LDB: =============== DONE WITH MIGRATION ================ 30626 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30626.3 LDB: Largest compute 2937 load 0.040298 is 13.5% of average load 0.297516 LDB: Average compute 0.010230 is 3.4% of average load 0.297516 LDB: TIME 30626.3 LOAD: AVG 0.297516 MAX 0.324638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30626.3 LOAD: AVG 0.297516 MAX 0.324638 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30626.3 LOAD: AVG 0.297516 MAX 0.313441 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30626.3 LDB: =============== DONE WITH MIGRATION ================ 30626.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44543000 -385.366 266.688 227.367 266.688 -238.257 39.7348 227.367 39.7348 -610.17 GPRESSURE: 44543000 -237.702 216.531 221.505 184.639 -344.819 -142.086 -90.4719 37.831 -581.966 PRESSAVG: 44543000 37.8693 81.0259 -4.85981 81.0259 -23.839 -108.458 -4.85981 -108.458 0.0868914 GPRESSAVG: 44543000 37.3701 80.7464 -5.37001 81.6173 -24.2113 -107.342 -5.66387 -110.126 0.649072 TIMING: 44543000 CPU: 30626.3, 0.00840524/step Wall: 30626.3, 0.00840524/step, 12.7409 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44543000 1856.3296 10457.4325 6851.2258 82.0917 -67802.6640 -800.6347 0.0000 0.0000 22036.6307 -27319.5885 311.4108 -49356.2192 -27155.4320 310.9684 -411.2641 -388.1625 310023.0385 4.7057 4.6026 PRESSURE: 44543500 340.424 -18.1386 -65.9402 -18.1386 282.981 -107.752 -65.9402 -107.752 106.938 GPRESSURE: 44543500 420.37 -41.1595 69.5282 -131.364 101.558 -162.229 5.04777 -17.5974 303.554 PRESSAVG: 44543500 -59.8746 111.095 13.3583 111.095 1.70364 -34.0408 13.3583 -34.0408 14.8855 GPRESSAVG: 44543500 -61.6812 112.614 12.8024 108.9 0.28025 -34.9907 13.4172 -34.966 13.9248 TIMING: 44543500 CPU: 30630.4, 0.00835263/step Wall: 30630.4, 0.00835263/step, 12.66 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44543500 1836.6138 10311.1208 6887.5705 80.3957 -67678.8008 -650.6947 0.0000 0.0000 21981.1150 -27232.6797 310.6262 -49213.7947 -27059.6824 310.2537 243.4476 275.1604 309909.2704 -14.4285 -15.8254 PRESSURE: 44544000 -20.1417 -4.63427 180.204 -4.63427 203.18 -227.465 180.204 -227.465 57.9171 GPRESSURE: 44544000 36.3653 122.037 124.168 -121.965 249.819 -337.067 97.8839 -284.919 48.6242 PRESSAVG: 44544000 6.31772 39.6543 -0.848806 39.6543 -36.3148 -10.4972 -0.848806 -10.4972 -8.74315 GPRESSAVG: 44544000 6.95621 39.6553 0.573692 39.5449 -35.2546 -10.7669 -3.2014 -8.62509 -7.17426 TIMING: 44544000 CPU: 30634.6, 0.00835186/step Wall: 30634.6, 0.00835186/step, 12.6577 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44544000 1841.4448 10406.1490 6877.0235 75.0127 -68093.1636 -502.6996 0.0000 0.0000 22022.7609 -27373.4723 311.2148 -49396.2332 -27203.2315 310.2249 80.3185 111.6029 309926.5717 -12.9134 -11.8242 LDB: ============= START OF LOAD BALANCING ============== 30639.4 LDB: ============== END OF LOAD BALANCING =============== 30639.4 LDB: =============== DONE WITH MIGRATION ================ 30639.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30639.7 LDB: Largest compute 134 load 0.040896 is 13.8% of average load 0.295692 LDB: Average compute 0.010190 is 3.4% of average load 0.295692 LDB: TIME 30639.7 LOAD: AVG 0.295692 MAX 0.3194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30639.7 LOAD: AVG 0.295692 MAX 0.3194 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30639.7 LOAD: AVG 0.295692 MAX 0.311388 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30639.7 LDB: =============== DONE WITH MIGRATION ================ 30639.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44544500 573.061 548.175 54.375 548.175 18.7155 311.611 54.375 311.611 520.73 GPRESSURE: 44544500 503.178 558.601 -23.5775 584.832 96.497 299.236 -224.767 311.204 548.603 PRESSAVG: 44544500 -0.567817 10.3819 -49.122 10.3819 -52.854 -80.4775 -49.122 -80.4775 -13.9506 GPRESSAVG: 44544500 -0.661696 9.13729 -48.7737 11.9301 -51.1137 -80.3287 -48.2221 -79.4622 -14.0754 TIMING: 44544500 CPU: 30638.8, 0.00838358/step Wall: 30638.8, 0.00838358/step, 12.7046 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44544500 1847.8310 10292.6358 6895.6567 89.9664 -68075.3681 -516.1442 0.0000 0.0000 21855.5312 -27609.8913 308.8515 -49465.4224 -27440.3409 310.2278 370.8353 382.7593 309724.1817 -22.4575 -21.9503 WRITING COORDINATES TO DCD FILE AT STEP 44545000 WRITING COORDINATES TO RESTART FILE AT STEP 44545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44545000 1550.46 -272.758 -346.446 -272.758 399.313 -361.337 -346.446 -361.337 361.28 GPRESSURE: 44545000 1478.87 -160.903 -341.66 -239.76 539.894 -258.351 -574.194 -390.66 442.414 PRESSAVG: 44545000 -32.4143 51.5371 25.1488 51.5371 -8.81354 -15.3124 25.1488 -15.3124 19.1198 GPRESSAVG: 44545000 -32.0145 51.7167 26.4573 52.7701 -9.73778 -14.9513 24.3577 -16.064 20.0334 TIMING: 44545000 CPU: 30643, 0.00840775/step Wall: 30643, 0.00840775/step, 12.7401 hours remaining, 3845.406250 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: 44545000 1818.5922 10344.1866 6840.6432 87.0482 -68200.2193 -467.7599 0.0000 0.0000 21858.4458 -27719.0632 308.8927 -49577.5090 -27541.6794 307.6733 770.3522 820.3919 309585.1795 -7.3693 -7.2396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44545000 PRESSURE: 44545500 -341.423 301.76 -73.5288 301.76 224.596 86.6346 -73.5288 86.6346 -28.0925 GPRESSURE: 44545500 -277.485 385.637 -35.2988 171.226 -66.3192 62.8382 184.239 73.5976 253.863 PRESSAVG: 44545500 31.9231 22.7008 24.576 22.7008 -18.9672 13.8755 24.576 13.8755 -21.5575 GPRESSAVG: 44545500 32.7296 24.3415 22.6295 19.6867 -19.6954 11.463 25.016 13.8463 -23.3842 TIMING: 44545500 CPU: 30647.2, 0.00837974/step Wall: 30647.2, 0.00837974/step, 12.6965 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44545500 1887.4994 10447.7870 6893.7625 87.8081 -67830.7875 -605.0485 0.0000 0.0000 21732.1501 -27386.8289 307.1080 -49118.9790 -27224.2095 308.2858 -48.3065 -29.9805 310216.8583 -2.8672 -3.4500 LDB: ============= START OF LOAD BALANCING ============== 30652.8 LDB: ============== END OF LOAD BALANCING =============== 30652.8 LDB: =============== DONE WITH MIGRATION ================ 30652.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30653.1 LDB: Largest compute 754 load 0.042375 is 14.3% of average load 0.297283 LDB: Average compute 0.010234 is 3.4% of average load 0.297283 LDB: TIME 30653.1 LOAD: AVG 0.297283 MAX 0.321689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30653.1 LOAD: AVG 0.297283 MAX 0.321689 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30653.1 LOAD: AVG 0.297283 MAX 0.313475 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30653.1 LDB: =============== DONE WITH MIGRATION ================ 30653.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44546000 331.986 -74.6204 -142.312 -74.6204 508.139 212.919 -142.312 212.919 319.601 GPRESSURE: 44546000 391.109 -7.68562 -114.365 -59.4178 391.597 256.023 -22.2555 114.771 404.993 PRESSAVG: 44546000 -7.79604 83.7194 -36.3733 83.7194 17.8345 -21.3115 -36.3733 -21.3115 20.3292 GPRESSAVG: 44546000 -8.10629 85.419 -36.5737 83.7286 19.9349 -21.2698 -36.204 -18.6399 20.4708 TIMING: 44546000 CPU: 30651.4, 0.00843842/step Wall: 30651.4, 0.00843842/step, 12.7842 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44546000 1888.3859 10326.7071 6895.9935 81.2928 -67978.0268 -463.9417 0.0000 0.0000 22084.7401 -27164.8491 312.0906 -49249.5892 -26989.1422 310.0205 386.5752 395.8995 309764.8248 10.1226 10.7665 PRESSURE: 44546500 -260.666 434.274 365.18 434.274 201.193 136.306 365.18 136.306 273.331 GPRESSURE: 44546500 -297.54 381.664 153.878 347.026 299.763 114.325 179.174 -62.9613 302.199 PRESSAVG: 44546500 -5.83283 -2.02542 -54.1128 -2.02542 66.8382 -19.6579 -54.1128 -19.6579 21.9138 GPRESSAVG: 44546500 -4.59761 -3.87732 -52.1927 -2.42153 67.112 -20.1349 -54.5136 -18.5689 21.4621 TIMING: 44546500 CPU: 30655.6, 0.00839199/step Wall: 30655.6, 0.00839199/step, 12.7127 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44546500 1847.4938 10348.9237 6919.5012 83.9392 -67765.5684 -548.7980 0.0000 0.0000 21840.9894 -27273.5191 308.6460 -49114.5085 -27103.0614 311.3197 71.2861 101.4741 310936.9768 27.6397 27.9922 PRESSURE: 44547000 330.319 -151.981 -366.845 -151.981 234.869 525.217 -366.845 525.217 140.381 GPRESSURE: 44547000 369.071 28.3825 -286.8 -173.384 321.182 512.058 -301.349 343.554 123.379 PRESSAVG: 44547000 -35.1156 43.3086 -11.1289 43.3086 45.8211 -2.94345 -11.1289 -2.94345 -2.03556 GPRESSAVG: 44547000 -34.7459 41.5213 -9.92755 42.2842 46.1492 -2.22404 -9.77073 -4.2165 -3.91991 TIMING: 44547000 CPU: 30659.8, 0.00844635/step Wall: 30659.8, 0.00844635/step, 12.7939 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44547000 1855.5718 10383.1899 6915.9653 88.2107 -67651.2547 -683.9144 0.0000 0.0000 21805.6696 -27286.5617 308.1469 -49092.2314 -27117.0418 310.1116 235.1898 271.2106 310189.0586 2.8900 2.4945 PRESSURE: 44547500 -546.886 -265.215 -33.3222 -265.215 -259.122 39.2048 -33.3222 39.2048 -128.36 GPRESSURE: 44547500 -378.946 -281.605 -63.9872 -246.789 -221.178 -50.3041 -207.1 -72.5343 -243.021 PRESSAVG: 44547500 -24.8855 -29.7627 31.5516 -29.7627 42.5532 50.0198 31.5516 50.0198 -22.3444 GPRESSAVG: 44547500 -24.9264 -28.6738 31.3994 -32.482 43.9905 49.3514 28.8295 49.9207 -23.4418 TIMING: 44547500 CPU: 30664, 0.00838225/step Wall: 30664, 0.00838225/step, 12.6956 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44547500 1851.7504 10346.7339 6848.5190 77.8613 -68061.7791 -634.9342 0.0000 0.0000 21957.2461 -27614.6027 310.2889 -49571.8488 -27452.9440 309.1842 -311.4560 -281.0484 310025.0661 -1.5589 -1.4592 LDB: ============= START OF LOAD BALANCING ============== 30666.3 LDB: ============== END OF LOAD BALANCING =============== 30666.3 LDB: =============== DONE WITH MIGRATION ================ 30666.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30666.6 LDB: Largest compute 754 load 0.042590 is 14.3% of average load 0.297668 LDB: Average compute 0.010266 is 3.4% of average load 0.297668 LDB: TIME 30666.6 LOAD: AVG 0.297668 MAX 0.325037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30666.6 LOAD: AVG 0.297668 MAX 0.325037 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30666.6 LOAD: AVG 0.297668 MAX 0.313738 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30666.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30666.6 PRESSURE: 44548000 -249.043 78.3883 45.9538 78.3883 469.368 -219.705 45.9538 -219.705 278.653 GPRESSURE: 44548000 -86.4361 -88.4149 -79.8385 189.82 474.725 -135.338 63.2124 -159.372 232.142 PRESSAVG: 44548000 -14.7598 -65.7981 -5.91846 -65.7981 77.758 16.896 -5.91846 16.896 14.2038 GPRESSAVG: 44548000 -15.0904 -67.0147 -8.42632 -65.3116 77.2703 18.7925 -4.60503 19.1111 14.5753 TIMING: 44548000 CPU: 30668.2, 0.00842955/step Wall: 30668.2, 0.00842956/step, 12.7661 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44548000 1916.1269 10351.2250 6871.8511 70.8917 -68128.7128 -609.9500 0.0000 0.0000 21972.2772 -27556.2908 310.5013 -49528.5680 -27389.2621 308.9568 166.3261 206.8103 309279.4636 25.7340 25.5851 PRESSURE: 44548500 -2.67705 -62.1467 52.587 -62.1467 -458.68 1.80613 52.587 1.80613 -574.351 GPRESSURE: 44548500 -22.7026 -134.135 176.781 -257.748 -408.824 -61.2928 60.4733 77.4876 -599.023 PRESSAVG: 44548500 -58.6178 9.03861 -22.147 9.03861 32.4698 -11.614 -22.147 -11.614 1.43551 GPRESSAVG: 44548500 -56.8033 9.09886 -22.1776 7.26777 33.5037 -10.6876 -21.0528 -11.0166 2.22722 TIMING: 44548500 CPU: 30672.4, 0.00840246/step Wall: 30672.4, 0.00840246/step, 12.7239 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44548500 1833.2402 10250.0678 6832.1146 86.3979 -67572.2201 -952.8115 0.0000 0.0000 21965.3250 -27557.8859 310.4031 -49523.2110 -27385.9069 308.9563 -345.2360 -343.5164 310106.2221 -8.2375 -7.0241 PRESSURE: 44549000 -874.714 170.032 57.7105 170.032 -391.017 147.643 57.7105 147.643 263.217 GPRESSURE: 44549000 -892.334 64.7675 371.362 85.9192 -185.688 272.658 215.225 -68.7588 142.762 PRESSAVG: 44549000 -44.9205 5.85481 8.17129 5.85481 -5.27661 18.1824 8.17129 18.1824 -10.2024 GPRESSAVG: 44549000 -44.1086 7.28583 7.06442 4.88599 -5.4965 18.6177 9.60687 19.0401 -10.2893 TIMING: 44549000 CPU: 30676.7, 0.00842599/step Wall: 30676.7, 0.00842599/step, 12.7584 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44549000 1831.6363 10232.0651 6839.8630 84.9047 -67521.9507 -962.7528 0.0000 0.0000 21652.6272 -27843.6072 305.9842 -49496.2344 -27670.4973 308.3210 -334.1714 -311.7535 310014.8837 -20.1332 -19.9648 LDB: ============= START OF LOAD BALANCING ============== 30679.7 LDB: ============== END OF LOAD BALANCING =============== 30679.7 LDB: =============== DONE WITH MIGRATION ================ 30679.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30680.1 LDB: Largest compute 754 load 0.042256 is 14.2% of average load 0.297109 LDB: Average compute 0.010247 is 3.4% of average load 0.297109 LDB: TIME 30680.1 LOAD: AVG 0.297109 MAX 0.321263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30680.1 LOAD: AVG 0.297109 MAX 0.321263 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30680.1 LOAD: AVG 0.297109 MAX 0.313323 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30680.1 LDB: =============== DONE WITH MIGRATION ================ 30680.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44549500 117.228 -56.8817 46.6598 -56.8817 249.868 177.203 46.6598 177.203 -170.79 GPRESSURE: 44549500 64.0277 -271.857 85.2917 45.9479 320.686 222.011 -80.8669 264.02 -119.473 PRESSAVG: 44549500 -1.77037 -0.439597 -51.5863 -0.439597 -10.953 -21.0934 -51.5863 -21.0934 2.76522 GPRESSAVG: 44549500 -0.995571 -2.53224 -49.9754 -2.10412 -9.69458 -19.6538 -51.3002 -21.5175 4.55394 TIMING: 44549500 CPU: 30680.9, 0.00843565/step Wall: 30680.9, 0.00843565/step, 12.7718 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44549500 1830.2727 10284.9814 6817.6031 90.4444 -68105.8000 -531.5557 0.0000 0.0000 21709.8383 -27904.2157 306.7927 -49614.0540 -27730.7157 306.8875 65.4352 88.4135 310368.3399 -3.3194 -2.0454 WRITING COORDINATES TO DCD FILE AT STEP 44550000 WRITING COORDINATES TO RESTART FILE AT STEP 44550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44550000 140.223 524.481 138.521 524.481 -427.535 -181.981 138.521 -181.981 45.7468 GPRESSURE: 44550000 113.908 484.453 88.81 517.543 -243.998 -157.889 -120.403 148.508 -68.0162 PRESSAVG: 44550000 -32.9554 23.4072 46.6643 23.4072 0.624368 -24.6751 46.6643 -24.6751 14.2259 GPRESSAVG: 44550000 -32.9289 23.0456 45.9816 25.3424 -0.53994 -24.2147 48.868 -22.0462 13.5363 TIMING: 44550000 CPU: 30685.1, 0.00849507/step Wall: 30685.1, 0.00849507/step, 12.8606 hours remaining, 3845.406250 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: 44550000 1879.9947 10250.2079 6878.3656 71.2969 -68138.4338 -578.9941 0.0000 0.0000 22027.0841 -27610.4787 311.2758 -49637.5628 -27441.3550 306.9216 -80.5217 -66.0357 310126.3953 -6.0350 -6.6442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44550000 PRESSURE: 44550500 132.29 32.6856 -29.7083 32.6856 60.4363 -142.941 -29.7083 -142.941 -572.475 GPRESSURE: 44550500 203.582 32.5515 75.2788 19.582 62.9259 -57.2487 6.17763 -53.4313 -586.399 PRESSAVG: 44550500 61.2929 5.47565 -9.25349 5.47565 -54.779 56.3479 -9.25349 56.3479 0.525261 GPRESSAVG: 44550500 61.1785 8.09203 -9.24328 4.91175 -55.181 56.0432 -8.35827 55.3658 -0.953294 TIMING: 44550500 CPU: 30689.4, 0.00847763/step Wall: 30689.4, 0.00847763/step, 12.833 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44550500 1908.2010 10422.1240 6828.3823 86.5703 -68137.1956 -467.5810 0.0000 0.0000 22009.6658 -27349.8333 311.0297 -49359.4991 -27181.2890 309.8587 -126.5829 -106.6306 309277.0034 2.3464 1.6814 LDB: ============= START OF LOAD BALANCING ============== 30693.3 LDB: ============== END OF LOAD BALANCING =============== 30693.3 LDB: =============== DONE WITH MIGRATION ================ 30693.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30693.6 LDB: Largest compute 134 load 0.039464 is 13.3% of average load 0.296111 LDB: Average compute 0.010219 is 3.5% of average load 0.296111 LDB: TIME 30693.6 LOAD: AVG 0.296111 MAX 0.316313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30693.6 LOAD: AVG 0.296111 MAX 0.316313 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30693.6 LOAD: AVG 0.296111 MAX 0.311134 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30693.6 LDB: =============== DONE WITH MIGRATION ================ 30693.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44551000 -19.7998 67.095 -149.139 67.095 1.21609 -73.2841 -149.139 -73.2841 -261.533 GPRESSURE: 44551000 -116.852 305.475 -64.7097 172.299 129.099 14.7507 -51.5229 -58.6866 -248.273 PRESSAVG: 44551000 40.6546 -50.1964 -17.9553 -50.1964 -17.595 79.6211 -17.9553 79.6211 32.7277 GPRESSAVG: 44551000 40.6678 -50.5568 -17.6834 -50.053 -17.7478 79.4296 -17.3321 77.0363 30.6927 TIMING: 44551000 CPU: 30693.6, 0.00843886/step Wall: 30693.6, 0.00843886/step, 12.7732 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44551000 1860.1073 10390.7317 6772.3981 95.4878 -67884.8090 -734.8416 0.0000 0.0000 21836.7868 -27664.1388 308.5867 -49500.9257 -27494.0802 310.3957 -93.3721 -78.6752 310329.0467 18.5958 17.8709 PRESSURE: 44551500 -523.173 -136.147 369.735 -136.147 56.6354 338.458 369.735 338.458 380.69 GPRESSURE: 44551500 -411.323 -203.322 229.109 -27.9333 -73.1671 224.495 510.962 281.195 414.903 PRESSAVG: 44551500 -18.3547 -64.3684 7.47941 -64.3684 40.486 24.4083 7.47941 24.4083 -8.36142 GPRESSAVG: 44551500 -20.0233 -63.844 7.05142 -65.579 39.34 23.402 8.4194 23.0367 -7.53952 TIMING: 44551500 CPU: 30697.8, 0.0083831/step Wall: 30697.8, 0.0083831/step, 12.6876 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44551500 1929.0742 10465.2007 6806.6009 85.2800 -67927.7612 -560.7546 0.0000 0.0000 21911.7539 -27290.6061 309.6461 -49202.3600 -27126.0597 310.3661 -28.6158 -23.1956 310070.2799 4.5900 3.9257 PRESSURE: 44552000 346.829 -30.4974 28.533 -30.4974 -155.919 21.1926 28.533 21.1926 -222.638 GPRESSURE: 44552000 220.186 -143.893 -17.257 -125.892 -102.643 38.4245 -2.0475 -217.877 -108.692 PRESSAVG: 44552000 5.58946 7.29975 -12.9306 7.29975 1.24553 -12.1551 -12.9306 -12.1551 -3.63631 GPRESSAVG: 44552000 6.66273 7.25499 -12.5372 7.59314 -0.209321 -11.5348 -10.53 -10.0994 -3.01532 TIMING: 44552000 CPU: 30702, 0.00843241/step Wall: 30702, 0.00843241/step, 12.761 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44552000 1846.3781 10392.2400 6870.0252 89.4690 -67860.1672 -691.7750 0.0000 0.0000 21955.9721 -27397.8578 310.2709 -49353.8299 -27230.9683 310.7151 -10.5761 2.9502 310918.6816 1.0662 1.1460 LDB: ============= START OF LOAD BALANCING ============== 30706.7 LDB: ============== END OF LOAD BALANCING =============== 30706.7 LDB: =============== DONE WITH MIGRATION ================ 30706.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30707.1 LDB: Largest compute 952 load 0.041872 is 14.1% of average load 0.296600 LDB: Average compute 0.010206 is 3.4% of average load 0.296600 LDB: TIME 30707.1 LOAD: AVG 0.2966 MAX 0.319281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30707.1 LOAD: AVG 0.2966 MAX 0.319281 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30707.1 LOAD: AVG 0.2966 MAX 0.312535 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30707.1 LDB: =============== DONE WITH MIGRATION ================ 30707.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44552500 617.32 122.533 -328.894 122.533 515.442 -60.73 -328.894 -60.73 247.228 GPRESSURE: 44552500 542.549 -13.3453 -420.162 102.174 588.933 -55.4564 -299.75 254.453 322.673 PRESSAVG: 44552500 -4.65966 -20.1417 -50.4132 -20.1417 0.65674 -28.937 -50.4132 -28.937 -18.7154 GPRESSAVG: 44552500 -4.38608 -20.0559 -50.6372 -20.189 0.619959 -30.8132 -50.4742 -27.3604 -19.7665 TIMING: 44552500 CPU: 30706.2, 0.00841139/step Wall: 30706.2, 0.00841139/step, 12.7281 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44552500 1842.0288 10296.7983 6834.9396 90.3875 -67697.0222 -573.9152 0.0000 0.0000 21993.6506 -27213.1325 310.8034 -49206.7831 -27045.6193 309.4782 459.9967 484.7184 310383.7509 -7.5728 -7.8442 PRESSURE: 44553000 106.586 85.0678 271.083 85.0678 -147.891 121.967 271.083 121.967 331.941 GPRESSURE: 44553000 98.4399 280.647 85.2391 196.195 -70.1572 261.899 375.275 -46.1933 374.544 PRESSAVG: 44553000 -5.38077 -60.0291 46.7408 -60.0291 -25.0659 10.511 46.7408 10.511 -9.34238 GPRESSAVG: 44553000 -4.40206 -60.4278 45.2713 -59.5216 -25.8794 11.6918 47.7059 7.78951 -10.1815 TIMING: 44553000 CPU: 30710.4, 0.00838062/step Wall: 30710.4, 0.00838062/step, 12.6803 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44553000 1906.5266 10344.6484 6915.4429 78.3027 -67845.5406 -641.7581 0.0000 0.0000 22000.9340 -27241.4442 310.9063 -49242.3782 -27081.2453 310.0269 96.8784 134.2754 309839.6687 -13.2630 -13.4877 PRESSURE: 44553500 179.928 -270.339 -50.5628 -270.339 -318.642 26.1068 -50.5628 26.1068 273.989 GPRESSURE: 44553500 168.094 -219.341 -33.5619 -380.623 -128.251 54.387 160.041 -169.218 164.76 PRESSAVG: 44553500 32.9886 -19.8815 -46.2752 -19.8815 3.88616 -21.5583 -46.2752 -21.5583 -8.61997 GPRESSAVG: 44553500 32.1371 -19.9535 -44.5697 -20.9879 4.20038 -23.0649 -44.4117 -20.6263 -6.14568 TIMING: 44553500 CPU: 30714.6, 0.00839734/step Wall: 30714.6, 0.00839734/step, 12.7045 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44553500 1824.4352 10472.9249 6913.3123 89.5810 -67922.4841 -615.5037 0.0000 0.0000 22006.3239 -27231.4106 310.9825 -49237.7344 -27063.3224 310.6030 45.0917 68.2011 310181.2676 9.4183 10.0639 LDB: ============= START OF LOAD BALANCING ============== 30720.2 LDB: ============== END OF LOAD BALANCING =============== 30720.2 LDB: =============== DONE WITH MIGRATION ================ 30720.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30720.5 LDB: Largest compute 128 load 0.043753 is 14.7% of average load 0.297430 LDB: Average compute 0.010219 is 3.4% of average load 0.297430 LDB: TIME 30720.5 LOAD: AVG 0.29743 MAX 0.320216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30720.5 LOAD: AVG 0.29743 MAX 0.320216 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30720.5 LOAD: AVG 0.29743 MAX 0.313258 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30720.5 LDB: =============== DONE WITH MIGRATION ================ 30720.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44554000 35.5553 341.316 158.324 341.316 473.698 -5.67725 158.324 -5.67725 358.733 GPRESSURE: 44554000 132.61 446.429 143.511 191.37 431.767 107.88 221.27 106.48 348.151 PRESSAVG: 44554000 57.6489 -50.2535 29.387 -50.2535 -31.2097 -0.870065 29.387 -0.870065 -49.7568 GPRESSAVG: 44554000 57.2313 -49.6836 27.8771 -50.9438 -29.4126 -1.32948 27.0488 -0.79549 -46.8262 TIMING: 44554000 CPU: 30718.8, 0.00842726/step Wall: 30718.8, 0.00842726/step, 12.7486 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44554000 1825.2524 10398.9524 6859.4968 83.2542 -67966.9683 -546.6019 0.0000 0.0000 21935.2826 -27411.3318 309.9786 -49346.6144 -27249.0420 309.6629 289.3287 304.1761 309948.8083 -7.7725 -6.3358 PRESSURE: 44554500 -261.377 600.298 570.567 600.298 -328.351 -256.25 570.567 -256.25 -78.4327 GPRESSURE: 44554500 -317.789 411.737 500.178 618.51 -480.963 -240.067 697.167 -94.7356 142.709 PRESSAVG: 44554500 26.7915 -45.2804 24.7364 -45.2804 -70.8543 10.4046 24.7364 10.4046 -15.8807 GPRESSAVG: 44554500 27.5789 -48.4142 24.4397 -44.9873 -70.0372 10.7222 25.7292 12.2355 -18.6784 TIMING: 44554500 CPU: 30723, 0.00838307/step Wall: 30723, 0.00838307/step, 12.6806 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44554500 1879.0772 10454.4999 6886.0543 65.4630 -67651.1774 -668.0365 0.0000 0.0000 21941.9101 -27092.2094 310.0722 -49034.1195 -26918.4156 310.8429 -222.7200 -218.6813 309802.8855 -19.9812 -20.3789 WRITING COORDINATES TO DCD FILE AT STEP 44555000 WRITING COORDINATES TO RESTART FILE AT STEP 44555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44555000 45.4406 -209.699 54.6652 -209.699 786.653 154.968 54.6652 154.968 -11.0755 GPRESSURE: 44555000 -7.72366 -57.5026 -72.3906 -183.771 895.075 56.3475 5.17854 240.257 -47.5666 PRESSAVG: 44555000 14.4784 4.61244 -48.4199 4.61244 45.0482 22.1694 -48.4199 22.1694 29.7148 GPRESSAVG: 44555000 14.2763 5.71267 -48.2669 5.52934 43.4636 22.0282 -46.0581 20.5963 30.5 TIMING: 44555000 CPU: 30727.2, 0.00840353/step Wall: 30727.2, 0.00840353/step, 12.7103 hours remaining, 3845.406250 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: 44555000 1852.9481 10349.4901 6841.0371 86.9705 -67671.7166 -689.9377 0.0000 0.0000 21921.6497 -27309.5588 309.7859 -49231.2085 -27143.9783 310.4294 273.6726 279.9282 309682.3778 29.7472 29.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44555000 PRESSURE: 44555500 0.955865 202.006 -109.222 202.006 84.6139 -61.2114 -109.222 -61.2114 38.9766 GPRESSURE: 44555500 -158.505 123.734 4.54862 228.838 253.682 -130.34 -87.1223 78.8133 95.5102 PRESSAVG: 44555500 30.7966 -17.3056 -13.1309 -17.3056 -38.3817 8.41247 -13.1309 8.41247 -13.286 GPRESSAVG: 44555500 30.1293 -18.1505 -10.6719 -17.2826 -36.6826 6.76112 -13.8343 9.96528 -15.7196 TIMING: 44555500 CPU: 30731.5, 0.00860448/step Wall: 30731.5, 0.00860448/step, 13.0131 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44555500 1881.1954 10483.2788 6869.2730 90.5903 -67736.9183 -619.8934 0.0000 0.0000 22042.3445 -26990.1297 311.4915 -49032.4742 -26817.2646 311.8134 41.5155 63.5627 310250.9976 -6.9570 -7.4243 LDB: ============= START OF LOAD BALANCING ============== 30733.7 LDB: ============== END OF LOAD BALANCING =============== 30733.7 LDB: =============== DONE WITH MIGRATION ================ 30733.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30734.1 LDB: Largest compute 128 load 0.043653 is 14.7% of average load 0.296936 LDB: Average compute 0.010236 is 3.4% of average load 0.296936 LDB: TIME 30734.1 LOAD: AVG 0.296936 MAX 0.323269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30734.1 LOAD: AVG 0.296936 MAX 0.323269 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30734.1 LOAD: AVG 0.296936 MAX 0.313111 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30734.1 LDB: =============== DONE WITH MIGRATION ================ 30734.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44556000 -109.45 -421.607 -194.745 -421.607 -54.7179 21.0393 -194.745 21.0393 -166.459 GPRESSURE: 44556000 -130.21 -573.816 -241.756 -216.171 37.0925 -1.5802 -140.535 -10.5046 -228.243 PRESSAVG: 44556000 -11.3903 -28.4204 -22.1846 -28.4204 -18.7682 -1.11518 -22.1846 -1.11518 -6.47657 GPRESSAVG: 44556000 -13.0533 -28.5693 -24.3564 -28.9415 -17.3128 -2.50755 -22.5192 -2.76697 -6.86021 TIMING: 44556000 CPU: 30735.7, 0.00845822/step Wall: 30735.7, 0.00845822/step, 12.7907 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44556000 1858.2499 10553.6911 6847.1477 84.5076 -67735.4568 -746.1770 0.0000 0.0000 22087.9635 -27050.0740 312.1362 -49138.0374 -26878.6384 312.0939 -110.2090 -107.1202 309806.4728 -12.2117 -12.4088 PRESSURE: 44556500 77.5847 -147.506 -7.58315 -147.506 -324.677 -43.251 -7.58315 -43.251 217.664 GPRESSURE: 44556500 81.0056 -63.5517 1.98904 -227.124 -264.406 0.923051 69.3356 31.4173 249.338 PRESSAVG: 44556500 57.8207 -60.2511 8.53859 -60.2511 16.0829 1.08128 8.53859 1.08128 -8.26098 GPRESSAVG: 44556500 57.6501 -61.0394 10.5793 -59.4434 16.2718 1.42603 8.47623 -0.582423 -7.20942 TIMING: 44556500 CPU: 30739.9, 0.00842062/step Wall: 30739.9, 0.00842062/step, 12.7327 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44556500 1840.5578 10365.0203 6857.8488 83.2827 -67609.0349 -691.9314 0.0000 0.0000 21846.8971 -27307.3596 308.7295 -49154.2567 -27132.2421 310.8352 -9.8095 21.9792 310607.1951 21.8809 22.2375 PRESSURE: 44557000 129.367 57.9829 -104.162 57.9829 641.254 -320.567 -104.162 -320.567 634.462 GPRESSURE: 44557000 223.159 90.3189 -94.1234 326.603 569.669 -294.997 86.7382 -121.367 651.768 PRESSAVG: 44557000 45.3814 -72.5628 31.0353 -72.5628 36.0406 -25.6514 31.0353 -25.6514 4.89065 GPRESSAVG: 44557000 44.5118 -73.6483 31.8667 -73.5816 35.5752 -23.5577 31.5726 -27.0425 3.75972 TIMING: 44557000 CPU: 30744.1, 0.00840507/step Wall: 30744.1, 0.00840507/step, 12.708 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44557000 1857.2065 10316.6370 6834.7109 76.5672 -67965.7093 -455.9353 0.0000 0.0000 21881.1666 -27455.3564 309.2138 -49336.5229 -27279.2218 308.9058 468.3608 481.5321 310831.1472 28.7709 27.9489 LDB: ============= START OF LOAD BALANCING ============== 30747.2 LDB: ============== END OF LOAD BALANCING =============== 30747.2 LDB: =============== DONE WITH MIGRATION ================ 30747.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30747.5 LDB: Largest compute 128 load 0.043449 is 14.7% of average load 0.296368 LDB: Average compute 0.010216 is 3.4% of average load 0.296368 LDB: TIME 30747.5 LOAD: AVG 0.296368 MAX 0.31915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30747.5 LOAD: AVG 0.296368 MAX 0.31915 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30747.5 LOAD: AVG 0.296368 MAX 0.312564 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30747.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30747.6 PRESSURE: 44557500 -63.8421 -85.1077 -149.176 -85.1077 -245.068 -190.687 -149.176 -190.687 -51.757 GPRESSURE: 44557500 -122.37 -189.42 -125.96 -277.16 -173.179 -187.216 -131.163 -78.5021 -32.4174 PRESSAVG: 44557500 30.9377 -18.1953 -7.48216 -18.1953 -11.2819 -64.3568 -7.48216 -64.3568 -8.32289 GPRESSAVG: 44557500 30.3492 -15.9304 -6.40269 -16.5241 -8.9277 -65.0068 -7.47069 -65.2611 -7.47062 TIMING: 44557500 CPU: 30748.4, 0.00844342/step Wall: 30748.4, 0.00844342/step, 12.7648 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44557500 1867.8452 10358.4899 6859.1481 77.7317 -67505.7983 -872.9530 0.0000 0.0000 21771.2607 -27444.2757 307.6607 -49215.5363 -27278.7572 309.7445 -120.2224 -109.3219 310270.1477 3.7777 4.6503 PRESSURE: 44558000 -135.814 -363.647 123.867 -363.647 -392.56 -88.4483 123.867 -88.4483 -540.087 GPRESSURE: 44558000 -90.0838 -348.948 135.538 -353.846 -338.993 -70.2065 193.567 88.9786 -451.952 PRESSAVG: 44558000 24.4965 -0.632624 58.0864 -0.632624 -27.776 -25.166 58.0864 -25.166 -12.419 GPRESSAVG: 44558000 27.7238 -2.5579 58.0571 -1.05745 -28.1798 -25.5749 56.4615 -24.0168 -10.6178 TIMING: 44558000 CPU: 30752.6, 0.00846482/step Wall: 30752.6, 0.00846482/step, 12.796 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44558000 1883.1877 10328.1860 6813.6881 91.7621 -67840.2682 -734.8655 0.0000 0.0000 22065.7711 -27392.5386 311.8226 -49458.3097 -27216.0227 309.4446 -356.1539 -293.6762 310922.5786 -5.2328 -3.6913 PRESSURE: 44558500 428.464 92.128 -15.4292 92.128 353.747 41.4506 -15.4292 41.4506 104.954 GPRESSURE: 44558500 251.386 218.605 -127.234 190.432 453.962 78.3927 -11.7115 -66.1337 168.613 PRESSAVG: 44558500 78.8191 -0.181762 75.132 -0.181762 -73.1349 -15.475 75.132 -15.475 -24.9279 GPRESSAVG: 44558500 78.3733 0.566417 74.8379 1.4583 -72.8708 -15.0548 76.2231 -15.3744 -25.0894 TIMING: 44558500 CPU: 30756.8, 0.00846006/step Wall: 30756.8, 0.00846006/step, 12.7876 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44558500 1844.8861 10322.2836 6841.0095 82.1488 -67903.1669 -578.3664 0.0000 0.0000 21919.2677 -27471.9376 309.7522 -49391.2053 -27305.2646 308.9786 295.7217 291.3203 311396.3905 -6.4145 -6.5290 LDB: ============= START OF LOAD BALANCING ============== 30760.8 LDB: ============== END OF LOAD BALANCING =============== 30760.8 LDB: =============== DONE WITH MIGRATION ================ 30760.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30761.1 LDB: Largest compute 952 load 0.040234 is 13.5% of average load 0.297696 LDB: Average compute 0.010276 is 3.5% of average load 0.297696 LDB: TIME 30761.1 LOAD: AVG 0.297696 MAX 0.321433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30761.1 LOAD: AVG 0.297696 MAX 0.321433 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30761.1 LOAD: AVG 0.297696 MAX 0.313786 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30761.1 LDB: =============== DONE WITH MIGRATION ================ 30761.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44559000 -300.843 165.331 112.736 165.331 -82.2416 114.51 112.736 114.51 -105.209 GPRESSURE: 44559000 -241.321 20.8833 -7.43434 223.306 -40.9568 230.438 115.217 46.4526 -145.89 PRESSAVG: 44559000 -17.5928 -12.2246 83.8281 -12.2246 -44.7424 2.69167 83.8281 2.69167 -7.6211 GPRESSAVG: 44559000 -17.5572 -14.6335 82.7317 -13.7305 -44.1039 1.54296 83.8594 3.24183 -9.01861 TIMING: 44559000 CPU: 30761.1, 0.00848539/step Wall: 30761.1, 0.00848539/step, 12.8247 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44559000 1836.5906 10430.1203 6806.5384 86.4110 -67585.9493 -807.3958 0.0000 0.0000 21824.1498 -27409.5351 308.4081 -49233.6849 -27236.8406 309.6858 -162.7644 -142.7224 311154.6722 -23.3188 -23.5599 PRESSURE: 44559500 105.597 -93.1302 -224.728 -93.1302 296.741 -166.558 -224.728 -166.558 730.202 GPRESSURE: 44559500 24.2995 -369.029 -142.788 -136.618 417.664 -120.741 -9.86605 -167.09 694.469 PRESSAVG: 44559500 -0.959531 -50.5236 19.6729 -50.5236 -5.93123 45.6654 19.6729 45.6654 1.32022 GPRESSAVG: 44559500 -0.309335 -47.7157 21.6576 -50.5583 -7.03584 47.0269 19.2461 45.7465 1.65086 TIMING: 44559500 CPU: 30765.2, 0.00836742/step Wall: 30765.2, 0.00836742/step, 12.6453 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44559500 1836.3775 10378.6464 6819.6720 87.1521 -67925.3401 -549.4811 0.0000 0.0000 21876.0724 -27476.9007 309.1418 -49352.9731 -27315.9162 309.0227 377.5133 378.8106 311089.9875 -1.8568 -1.8981 WRITING COORDINATES TO DCD FILE AT STEP 44560000 WRITING COORDINATES TO RESTART FILE AT STEP 44560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44560000 -331.733 -98.2019 -127.694 -98.2019 -50.6711 -375.033 -127.694 -375.033 240.541 GPRESSURE: 44560000 -219.372 -0.544833 -5.37352 -326.488 31.7236 -376.002 -160.743 -259.31 145.949 PRESSAVG: 44560000 -29.1175 36.9756 106.319 36.9756 -12.7814 -5.797 106.319 -5.797 36.2742 GPRESSAVG: 44560000 -29.1989 35.3978 104.799 37.8834 -11.0473 -6.96517 106.842 -3.88254 33.8965 TIMING: 44560000 CPU: 30769.5, 0.00849251/step Wall: 30769.5, 0.00849251/step, 12.8331 hours remaining, 3845.406250 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: 44560000 1833.8972 10341.5472 6892.6787 86.9553 -67775.1790 -690.9799 0.0000 0.0000 22030.1800 -27280.9006 311.3196 -49311.0806 -27109.4823 309.2772 -47.2879 -13.9001 310262.1764 -1.8749 -2.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44560000 LDB: ============= START OF LOAD BALANCING ============== 30774.3 LDB: ============== END OF LOAD BALANCING =============== 30774.3 LDB: =============== DONE WITH MIGRATION ================ 30774.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30774.6 LDB: Largest compute 952 load 0.039382 is 13.3% of average load 0.296145 LDB: Average compute 0.010202 is 3.4% of average load 0.296145 LDB: TIME 30774.6 LOAD: AVG 0.296145 MAX 0.317464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30774.6 LOAD: AVG 0.296145 MAX 0.317464 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30774.6 LOAD: AVG 0.296145 MAX 0.312154 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30774.6 LDB: =============== DONE WITH MIGRATION ================ 30774.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44560500 -216.937 -457.372 -494.177 -457.372 -409.788 -158.668 -494.177 -158.668 -361.732 GPRESSURE: 44560500 -170.337 -431.103 -381.007 -428.545 -294.518 -93.5372 -473.047 -239.123 -429.792 PRESSAVG: 44560500 -48.7881 41.6989 -24.8327 41.6989 13.5896 -24.1394 -24.8327 -24.1394 2.20019 GPRESSAVG: 44560500 -49.1513 40.4008 -25.1954 41.1462 12.0717 -23.245 -27.7914 -25.4251 0.451963 TIMING: 44560500 CPU: 30773.7, 0.00848906/step Wall: 30773.7, 0.00848906/step, 12.8267 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44560500 1826.6001 10305.7844 6899.0304 91.5886 -68098.3324 -517.1770 0.0000 0.0000 21879.4661 -27613.0398 309.1898 -49492.5059 -27443.5010 309.5119 -329.4855 -298.2160 310567.9344 -10.9994 -12.2092 PRESSURE: 44561000 -523.11 -86.5901 25.9425 -86.5901 -156.556 113.978 25.9425 113.978 -437.666 GPRESSURE: 44561000 -385.996 -70.9469 123.303 -102.064 -45.6718 -51.8159 -17.8848 -79.6305 -568.766 PRESSAVG: 44561000 -82.6829 -12.0824 82.7814 -12.0824 13.1595 16.1333 82.7814 16.1333 -20.8479 GPRESSAVG: 44561000 -81.6712 -12.7441 83.9768 -11.6811 13.6147 15.3636 85.5243 18.4879 -20.6178 TIMING: 44561000 CPU: 30777.9, 0.00834667/step Wall: 30777.9, 0.00834667/step, 12.6104 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44561000 1817.4835 10225.9219 6821.2339 80.9121 -67669.0439 -698.4998 0.0000 0.0000 21874.0912 -27547.9011 309.1138 -49421.9923 -27372.5456 308.9017 -372.4437 -333.4779 311055.7032 -30.1238 -29.5581 PRESSURE: 44561500 -120.173 189.733 119.788 189.733 -60.3361 -201.885 119.788 -201.885 -11.6756 GPRESSURE: 44561500 -36.8854 87.7157 320.41 302.903 -107.526 -257.238 -75.4309 -463.394 73.295 PRESSAVG: 44561500 -50.3552 -39.1904 78.1983 -39.1904 59.3054 -42.3561 78.1983 -42.3561 12.3431 GPRESSAVG: 44561500 -51.4827 -37.843 77.8713 -37.6097 57.2413 -42.6689 76.7513 -43.8407 12.803 TIMING: 44561500 CPU: 30782.1, 0.00841404/step Wall: 30782.1, 0.00841404/step, 12.711 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44561500 1863.4497 10391.6696 6817.7327 65.5912 -67666.6417 -740.0100 0.0000 0.0000 22051.8258 -27216.3826 311.6255 -49268.2084 -27050.8938 310.1234 -64.0616 -23.7054 310131.2985 7.0978 6.1872 LDB: ============= START OF LOAD BALANCING ============== 30787.7 LDB: ============== END OF LOAD BALANCING =============== 30787.7 LDB: =============== DONE WITH MIGRATION ================ 30787.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30788 LDB: Largest compute 130 load 0.040335 is 13.6% of average load 0.297334 LDB: Average compute 0.010240 is 3.4% of average load 0.297334 LDB: TIME 30788 LOAD: AVG 0.297334 MAX 0.323021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30788 LOAD: AVG 0.297334 MAX 0.323021 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30788 LOAD: AVG 0.297334 MAX 0.313628 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30788 LDB: =============== DONE WITH MIGRATION ================ 30788 Info: useSync: 1 useProxySync: 0 PRESSURE: 44562000 657.988 -32.2726 351.634 -32.2726 54.0007 -95.247 351.634 -95.247 348.754 GPRESSURE: 44562000 781.273 40.0648 273.24 -262.013 -82.1274 -122.213 380.574 55.4998 358.973 PRESSAVG: 44562000 -43.8946 -7.85393 47.3305 -7.85393 33.9373 -43.4984 47.3305 -43.4984 15.0104 GPRESSAVG: 44562000 -43.8527 -9.58559 46.8995 -6.89966 33.0144 -42.0634 47.0084 -40.6879 14.8746 TIMING: 44562000 CPU: 30786.3, 0.00839684/step Wall: 30786.3, 0.00839683/step, 12.6839 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44562000 1836.8023 10357.0521 6885.4225 86.0051 -67911.0180 -519.5960 0.0000 0.0000 21851.8009 -27413.5310 308.7988 -49265.3319 -27244.5304 310.6322 353.5810 352.7061 311344.5936 1.6844 1.3454 PRESSURE: 44562500 -92.6355 148.428 -50.3083 148.428 -384.592 251.635 -50.3083 251.635 195.649 GPRESSURE: 44562500 -136.596 205.378 -75.1908 102.791 -315.017 171.224 113.841 113.854 231.168 PRESSAVG: 44562500 15.7676 32.2056 74.2601 32.2056 -29.5483 -44.0076 74.2601 -44.0076 -12.2367 GPRESSAVG: 44562500 17.5778 32.9006 72.5107 30.9636 -30.7877 -44.0773 74.0552 -45.4457 -11.3333 TIMING: 44562500 CPU: 30790.5, 0.00840502/step Wall: 30790.5, 0.00840502/step, 12.6951 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44562500 1925.2234 10311.7569 6797.9493 80.3124 -67545.3451 -780.3752 0.0000 0.0000 21954.9274 -27255.5509 310.2562 -49210.4783 -27079.5714 309.7402 -93.8595 -73.4816 310949.1726 -8.6725 -8.1811 PRESSURE: 44563000 92.9282 1.72744 -53.7142 1.72744 187.21 -45.1987 -53.7142 -45.1987 -378.527 GPRESSURE: 44563000 69.4651 -33.5375 31.7992 156.206 229.527 38.3818 -99.0132 -44.7971 -353.788 PRESSAVG: 44563000 -9.95938 28.9033 -22.858 28.9033 47.8363 -40.3438 -22.858 -40.3438 0.689662 GPRESSAVG: 44563000 -10.157 28.4168 -21.8925 31.3638 47.1796 -39.5703 -23.8167 -40.5819 -0.398723 TIMING: 44563000 CPU: 30794.7, 0.00846049/step Wall: 30794.7, 0.00846049/step, 12.7777 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44563000 1878.2685 10343.0924 6824.2558 100.3751 -67679.0768 -703.2518 0.0000 0.0000 21950.8400 -27285.4967 310.1984 -49236.3366 -27114.2602 310.1888 -32.7963 -18.2654 310546.3462 12.8555 12.2079 PRESSURE: 44563500 -650.421 155.399 -257.225 155.399 872.871 -192.247 -257.225 -192.247 -98.1684 GPRESSURE: 44563500 -530.961 66.1663 -197.606 -63.3223 843.808 -115.652 -177.155 -268.11 -6.66434 PRESSAVG: 44563500 6.33437 18.2272 48.9634 18.2272 -1.66548 -63.1077 48.9634 -63.1077 2.85371 GPRESSAVG: 44563500 7.60718 18.2443 49.5951 17.7919 -1.0445 -63.8702 51.0205 -64.7975 4.41849 TIMING: 44563500 CPU: 30799, 0.00843963/step Wall: 30799, 0.00843963/step, 12.745 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44563500 1845.9751 10253.9039 6858.1624 75.6227 -67893.0121 -427.7593 0.0000 0.0000 22001.8669 -27285.2403 310.9195 -49287.1073 -27108.2987 310.1674 41.4272 102.0610 309970.4032 2.5075 3.6604 LDB: ============= START OF LOAD BALANCING ============== 30801.2 LDB: ============== END OF LOAD BALANCING =============== 30801.2 LDB: =============== DONE WITH MIGRATION ================ 30801.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30801.5 LDB: Largest compute 2937 load 0.041967 is 14.1% of average load 0.296872 LDB: Average compute 0.010241 is 3.4% of average load 0.296872 LDB: TIME 30801.5 LOAD: AVG 0.296872 MAX 0.322019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30801.5 LOAD: AVG 0.296872 MAX 0.322019 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30801.5 LOAD: AVG 0.296872 MAX 0.312824 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30801.6 LDB: =============== DONE WITH MIGRATION ================ 30801.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44564000 114.693 -114.806 411.319 -114.806 -161.033 305.778 411.319 305.778 -181.161 GPRESSURE: 44564000 42.3578 -96.9795 476.489 -160.037 0.959851 315.128 487.585 438.201 -192.364 PRESSAVG: 44564000 -22.5966 -15.3659 25.0713 -15.3659 54.6892 4.4175 25.0713 4.4175 -0.206441 GPRESSAVG: 44564000 -24.7905 -12.2703 25.8479 -17.1119 54.0659 2.14567 24.3769 6.40096 0.574399 TIMING: 44564000 CPU: 30803.2, 0.00845992/step Wall: 30803.2, 0.00845992/step, 12.7745 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44564000 1830.3723 10363.3487 6924.6674 93.2596 -67590.2405 -686.4053 0.0000 0.0000 21916.6669 -27148.3308 309.7155 -49064.9977 -26966.3147 311.3337 -75.8337 -49.6822 310650.7631 10.6287 9.9499 PRESSURE: 44564500 -50.5595 -557.517 144.692 -557.517 133.221 -438.264 144.692 -438.264 205.15 GPRESSURE: 44564500 -159.848 -452.963 277.48 -401.69 98.6557 -422.194 175.573 -264.373 320.175 PRESSAVG: 44564500 -12.3603 29.9736 -9.48854 29.9736 -23.8203 11.8791 -9.48854 11.8791 -34.1209 GPRESSAVG: 44564500 -13.4307 28.7583 -9.06255 32.736 -26.4235 15.0814 -7.92139 9.88296 -33.2839 TIMING: 44564500 CPU: 30807.4, 0.00839646/step Wall: 30807.4, 0.00839646/step, 12.6775 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44564500 1851.4887 10328.2154 6856.0960 98.6324 -67290.8310 -889.2283 0.0000 0.0000 21990.2226 -27055.4043 310.7549 -49045.6269 -26884.2865 310.9542 95.9374 86.3275 312002.2423 -23.4339 -24.3794 WRITING COORDINATES TO DCD FILE AT STEP 44565000 WRITING COORDINATES TO RESTART FILE AT STEP 44565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44565000 408.447 100.558 -87.458 100.558 -150.968 179.596 -87.458 179.596 -115.214 GPRESSURE: 44565000 474.127 229.124 -179.355 -97.2186 -78.8854 248.876 -216.797 273.179 -168.691 PRESSAVG: 44565000 23.6266 -3.5954 41.3104 -3.5954 -3.35561 -7.93871 41.3104 -7.93871 3.29463 GPRESSAVG: 44565000 21.6197 -2.62344 38.8566 -3.33575 -0.363017 -7.96994 39.1315 -9.09978 3.24131 TIMING: 44565000 CPU: 30811.6, 0.0084245/step Wall: 30811.6, 0.0084245/step, 12.7187 hours remaining, 3845.406250 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: 44565000 1882.4878 10399.6653 6935.2069 76.7689 -67807.5788 -477.4932 0.0000 0.0000 21763.9685 -27226.9747 307.5576 -48990.9433 -27052.8170 311.0944 47.4217 75.5167 310875.9226 7.8552 8.1660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44565000 LDB: ============= START OF LOAD BALANCING ============== 30814.7 LDB: ============== END OF LOAD BALANCING =============== 30814.7 LDB: =============== DONE WITH MIGRATION ================ 30814.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30815 LDB: Largest compute 952 load 0.042369 is 14.3% of average load 0.296985 LDB: Average compute 0.010193 is 3.4% of average load 0.296985 LDB: TIME 30815 LOAD: AVG 0.296985 MAX 0.317309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30815 LOAD: AVG 0.296985 MAX 0.317309 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30815 LOAD: AVG 0.296985 MAX 0.313261 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30815 LDB: =============== DONE WITH MIGRATION ================ 30815 Info: useSync: 1 useProxySync: 0 PRESSURE: 44565500 122.572 -48.1798 100.066 -48.1798 28.5081 -339.921 100.066 -339.921 363.22 GPRESSURE: 44565500 220.805 -177.628 26.5737 -89.8312 118.245 -416.042 137.935 -279.823 237.477 PRESSAVG: 44565500 -50.5741 2.60874 13.5584 2.60874 66.7711 -42.0302 13.5584 -42.0302 -40.284 GPRESSAVG: 44565500 -48.0188 4.94793 11.6853 2.1797 67.1832 -40.4558 16.2988 -41.1291 -40.3902 TIMING: 44565500 CPU: 30815.8, 0.00841228/step Wall: 30815.8, 0.00841228/step, 12.699 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44565500 1879.6710 10391.2933 6819.2250 81.8963 -67679.9746 -729.6290 0.0000 0.0000 22247.6850 -26989.8331 314.3933 -49237.5180 -26808.9411 310.1850 171.4332 192.1757 310840.8312 -8.0290 -7.0753 PRESSURE: 44566000 -129.89 -145.072 101.891 -145.072 -340.713 -60.5125 101.891 -60.5125 304.914 GPRESSURE: 44566000 193.232 -315.047 219.275 -118.04 -397.631 -70.0542 -148.233 -121.396 58.9876 PRESSAVG: 44566000 8.23285 -31.8069 49.3189 -31.8069 2.81582 22.1703 49.3189 22.1703 -16.9209 GPRESSAVG: 44566000 9.2745 -33.0171 48.3793 -30.9043 2.9708 21.3138 50.1303 23.0423 -17.9135 TIMING: 44566000 CPU: 30820, 0.00839008/step Wall: 30820, 0.00839008/step, 12.6644 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44566000 1891.2344 10326.5969 6832.0531 76.2499 -67878.4760 -688.3035 0.0000 0.0000 21911.2222 -27529.4231 309.6385 -49440.6453 -27366.1582 311.4811 -55.2296 -48.4705 310750.2107 -1.9574 -1.8894 PRESSURE: 44566500 -211.818 431.801 -286.89 431.801 613.436 -61.9103 -286.89 -61.9103 244.045 GPRESSURE: 44566500 -53.8852 351.764 -218.375 381.074 568.411 33.1095 -265.004 -38.8945 205.52 PRESSAVG: 44566500 4.25365 26.1902 34.6936 26.1902 37.5461 -30.2512 34.6936 -30.2512 -14.5477 GPRESSAVG: 44566500 4.01705 26.8761 37.8791 24.8794 40.4628 -29.8001 32.4511 -31.9647 -15.6621 TIMING: 44566500 CPU: 30824.2, 0.00837321/step Wall: 30824.2, 0.00837321/step, 12.6377 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44566500 1945.0264 10243.0887 6845.2099 76.3689 -67759.2728 -548.0745 0.0000 0.0000 21805.3090 -27392.3444 308.1418 -49197.6534 -27220.6938 310.1981 215.2207 240.0152 310629.9383 9.0840 9.6059 LDB: ============= START OF LOAD BALANCING ============== 30828.1 LDB: ============== END OF LOAD BALANCING =============== 30828.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30828.1 LDB: ============= START OF LOAD BALANCING ============== 30828.4 LDB: Largest compute 952 load 0.040679 is 13.7% of average load 0.297054 LDB: Average compute 0.010219 is 3.4% of average load 0.297054 LDB: TIME 30828.4 LOAD: AVG 0.297054 MAX 0.31897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30828.4 LOAD: AVG 0.297054 MAX 0.31897 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30828.4 LOAD: AVG 0.297054 MAX 0.313233 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30828.4 LDB: =============== DONE WITH MIGRATION ================ 30828.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44567000 322.481 -164.529 -223.28 -164.529 70.9779 164.939 -223.28 164.939 -43.6616 GPRESSURE: 44567000 414.021 -245.735 18.8194 -171.077 273.41 261.556 -185.174 296.603 -205.893 PRESSAVG: 44567000 -22.0913 28.8261 2.33719 28.8261 90.5671 -33.1573 2.33719 -33.1573 -9.17733 GPRESSAVG: 44567000 -23.4948 30.0238 -0.376314 27.4188 91.7301 -33.0067 2.72184 -32.7945 -8.58677 TIMING: 44567000 CPU: 30828.4, 0.00841408/step Wall: 30828.4, 0.00841408/step, 12.6982 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44567000 1857.7670 10205.8885 6868.3645 74.6992 -68043.8463 -423.8550 0.0000 0.0000 21849.0634 -27611.9187 308.7601 -49460.9821 -27436.5739 310.1236 116.5992 160.5125 310287.0214 19.7662 19.8828 PRESSURE: 44567500 -99.2386 -165.404 -330.727 -165.404 651.474 395.463 -330.727 395.463 326.433 GPRESSURE: 44567500 101.774 -114.484 -248.781 -110.628 560.44 459.691 -231.555 214.396 320.028 PRESSAVG: 44567500 -28.6614 -16.748 8.78633 -16.748 12.0776 -84.4221 8.78633 -84.4221 20.3127 GPRESSAVG: 44567500 -29.8456 -12.8746 7.80687 -15.7721 12.124 -84.0945 8.65066 -86.1866 21.3289 TIMING: 44567500 CPU: 30832.6, 0.0084088/step Wall: 30832.6, 0.00840879/step, 12.6891 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44567500 1856.2566 10259.2447 6832.9777 80.9750 -67809.3361 -537.8298 0.0000 0.0000 21845.5914 -27472.1205 308.7111 -49317.7120 -27302.9561 309.2792 292.8894 327.4139 310065.0614 1.2430 1.2024 PRESSURE: 44568000 455.778 -189.168 -120.908 -189.168 -365.054 -32.8693 -120.908 -32.8693 20.3851 GPRESSURE: 44568000 402.248 -87.9968 -132.831 -79.1326 -247.617 -187.109 -322.948 -197.66 -3.47214 PRESSAVG: 44568000 -57.9309 -13.8984 16.5121 -13.8984 59.533 64.4423 16.5121 64.4423 -4.60618 GPRESSAVG: 44568000 -58.663 -14.6523 17.0573 -13.2032 59.1364 64.1681 15.8231 64.471 -4.29403 TIMING: 44568000 CPU: 30836.8, 0.00842273/step Wall: 30836.8, 0.00842274/step, 12.709 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44568000 1887.2411 10445.5837 6817.5594 107.8594 -67780.7839 -643.2486 0.0000 0.0000 21913.1543 -27252.6347 309.6658 -49165.7889 -27096.3505 310.2428 37.0363 50.3863 311629.9935 -1.0013 -1.2735 LDB: ============= START OF LOAD BALANCING ============== 30841.6 LDB: ============== END OF LOAD BALANCING =============== 30841.6 LDB: =============== DONE WITH MIGRATION ================ 30841.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30841.9 LDB: Largest compute 90 load 0.038502 is 13.0% of average load 0.297004 LDB: Average compute 0.010227 is 3.4% of average load 0.297004 LDB: TIME 30841.9 LOAD: AVG 0.297004 MAX 0.323292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30841.9 LOAD: AVG 0.297004 MAX 0.323292 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30841.9 LOAD: AVG 0.297004 MAX 0.312977 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30841.9 LDB: =============== DONE WITH MIGRATION ================ 30841.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44568500 -56.8521 -235.717 -222.366 -235.717 -23.7278 -187.792 -222.366 -187.792 4.4785 GPRESSURE: 44568500 -140.237 -224.855 -174.321 -206.026 82.0491 -150.635 47.6182 -223.528 39.897 PRESSAVG: 44568500 -8.83426 -56.6897 -45.8631 -56.6897 -26.9846 18.7247 -45.8631 18.7247 -3.18594 GPRESSAVG: 44568500 -9.21981 -55.0842 -44.3286 -55.9626 -26.0773 16.953 -44.2916 20.0021 -3.42143 TIMING: 44568500 CPU: 30841, 0.00846008/step Wall: 30841, 0.00846008/step, 12.7642 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44568500 1854.1589 10326.7410 6835.1920 77.1843 -67707.7033 -804.5214 0.0000 0.0000 21890.8005 -27528.1481 309.3500 -49418.9485 -27364.1557 309.6416 -25.3671 -6.0969 310391.6136 -13.0016 -12.9062 PRESSURE: 44569000 -1102.7 45.0906 -45.5924 45.0906 -258.063 128.289 -45.5924 128.289 -802.519 GPRESSURE: 44569000 -992.062 -29.4963 -107.116 92.6875 -318.775 210.959 -105.694 176.871 -816.323 PRESSAVG: 44569000 2.03141 -51.0312 -3.60804 -51.0312 -48.3485 30.841 -3.60804 30.841 7.12461 GPRESSAVG: 44569000 0.248012 -50.7288 -2.91672 -54.197 -48.8702 30.0959 -4.51172 32.509 8.97897 TIMING: 44569000 CPU: 30845.3, 0.00846689/step Wall: 30845.3, 0.00846689/step, 12.7732 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44569000 1898.5410 10274.7928 6829.2970 78.2179 -67629.0717 -750.0637 0.0000 0.0000 22019.6239 -27278.6627 311.1704 -49298.2866 -27099.7197 310.7982 -721.0953 -709.0532 311656.2968 -13.0642 -13.2144 PRESSURE: 44569500 481.362 44.3104 -545.144 44.3104 -685.961 -49.5419 -545.144 -49.5419 -206.495 GPRESSURE: 44569500 470.003 60.2992 -390.336 81.4728 -586.646 -48.8712 -458.025 -117.987 -213.801 PRESSAVG: 44569500 2.60719 -11.2128 -37.0465 -11.2128 -22.4558 -20.7401 -37.0465 -20.7401 15.221 GPRESSAVG: 44569500 1.86372 -12.9387 -34.6791 -12.5088 -23.2564 -19.7459 -34.8282 -21.9311 17.4956 TIMING: 44569500 CPU: 30849.5, 0.0084067/step Wall: 30849.5, 0.0084067/step, 12.6813 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44569500 1926.1485 10444.9872 6794.5690 77.3557 -67733.9172 -709.6962 0.0000 0.0000 21949.2871 -27251.2658 310.1765 -49200.5529 -27085.6423 310.0445 -137.0312 -110.1481 310853.2798 -1.5425 -1.2990 LDB: ============= START OF LOAD BALANCING ============== 30855.1 LDB: ============== END OF LOAD BALANCING =============== 30855.1 LDB: =============== DONE WITH MIGRATION ================ 30855.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30855.4 LDB: Largest compute 2940 load 0.037544 is 12.7% of average load 0.295454 LDB: Average compute 0.010160 is 3.4% of average load 0.295454 LDB: TIME 30855.4 LOAD: AVG 0.295454 MAX 0.318286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30855.4 LOAD: AVG 0.295454 MAX 0.318286 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30855.4 LOAD: AVG 0.295454 MAX 0.311352 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30855.4 LDB: =============== DONE WITH MIGRATION ================ 30855.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44570000 WRITING COORDINATES TO RESTART FILE AT STEP 44570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44570000 81.5072 162.106 -185.096 162.106 -460.326 -301.142 -185.096 -301.142 -254.897 GPRESSURE: 44570000 108.691 64.232 -72.2695 105.932 -477.668 -300.473 -42.555 -106.719 -217.206 PRESSAVG: 44570000 28.9876 7.49609 5.254 7.49609 -2.08757 82.0184 5.254 82.0184 11.9461 GPRESSAVG: 44570000 30.1685 6.8386 5.37658 6.82199 -2.93351 81.4619 3.62844 82.0049 13.6966 TIMING: 44570000 CPU: 30853.7, 0.00841619/step Wall: 30853.7, 0.0084162/step, 12.6944 hours remaining, 3845.406250 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: 44570000 1897.4946 10467.3989 6878.9556 95.9798 -67857.0779 -606.5418 0.0000 0.0000 21942.8865 -27180.9043 310.0860 -49123.7908 -27022.5413 310.7281 -211.2388 -195.3945 312921.6201 12.9487 13.6438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44570000 PRESSURE: 44570500 -33.7352 -157.108 -112.319 -157.108 -288.27 49.4412 -112.319 49.4412 -6.69984 GPRESSURE: 44570500 -90.9777 -462.689 -24.9146 -100.264 -193.234 101.459 -98.8544 262.015 38.1086 PRESSAVG: 44570500 -36.759 6.87997 9.76234 6.87997 16.3425 38.7005 9.76234 38.7005 36.1479 GPRESSAVG: 44570500 -35.8821 4.07106 10.3412 7.98693 15.8969 39.6414 8.41551 37.7047 36.0214 TIMING: 44570500 CPU: 30857.9, 0.00835942/step Wall: 30857.9, 0.00835942/step, 12.6076 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44570500 1865.0827 10460.1625 6840.3685 88.7250 -68021.5541 -468.2163 0.0000 0.0000 22011.9447 -27223.4871 311.0619 -49235.4317 -27042.8456 310.8730 -109.5683 -82.0343 312201.2525 5.2438 5.3454 PRESSURE: 44571000 7.08317 123.461 -539.654 123.461 -215.662 -35.2452 -539.654 -35.2452 -453.132 GPRESSURE: 44571000 -54.4781 140.907 -492.558 50.1246 -205.976 -44.8163 -363.618 -100.46 -436.079 PRESSAVG: 44571000 -0.00890258 -12.5814 60.6226 -12.5814 17.6332 75.0011 60.6226 75.0011 -28.8355 GPRESSAVG: 44571000 1.30607 -11.0593 60.2778 -12.2692 18.2715 73.6347 58.8591 75.924 -27.7401 TIMING: 44571000 CPU: 30862.1, 0.00843802/step Wall: 30862.1, 0.00843802/step, 12.725 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44571000 1861.5203 10485.7018 6784.8689 73.8288 -67826.3856 -509.7397 0.0000 0.0000 22060.0617 -27070.1438 311.7419 -49130.2055 -26900.1966 310.9966 -220.5703 -232.1775 312189.1652 -3.7371 -2.7209 PRESSURE: 44571500 -126.949 298.428 -84.964 298.428 326.413 -2.71906 -84.964 -2.71906 62.3184 GPRESSURE: 44571500 -172.313 48.3078 -112.937 23.1524 421.31 44.4772 -98.5313 70.762 138.699 PRESSAVG: 44571500 -83.3852 -41.4883 -4.39813 -41.4883 29.83 56.2421 -4.39813 56.2421 -2.23589 GPRESSAVG: 44571500 -83.5501 -42.4296 -2.00386 -40.8538 31.1519 55.8385 -4.73283 56.7314 -2.62378 TIMING: 44571500 CPU: 30866.3, 0.0083757/step Wall: 30866.3, 0.0083757/step, 12.6299 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44571500 1870.4235 10360.9875 6789.9915 77.2760 -67556.7870 -611.6924 0.0000 0.0000 21855.2766 -27214.5244 308.8479 -49069.8010 -27038.5842 310.6307 87.2608 129.2321 311988.6998 -18.5970 -18.3407 LDB: ============= START OF LOAD BALANCING ============== 30868.5 LDB: ============== END OF LOAD BALANCING =============== 30868.5 LDB: =============== DONE WITH MIGRATION ================ 30868.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30868.8 LDB: Largest compute 134 load 0.037986 is 12.8% of average load 0.296311 LDB: Average compute 0.010178 is 3.4% of average load 0.296311 LDB: TIME 30868.9 LOAD: AVG 0.296311 MAX 0.320304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30868.9 LOAD: AVG 0.296311 MAX 0.320304 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30868.9 LOAD: AVG 0.296311 MAX 0.31249 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30868.9 LDB: =============== DONE WITH MIGRATION ================ 30868.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44572000 -443.855 137.025 -28.5551 137.025 -184.223 -197.967 -28.5551 -197.967 85.3264 GPRESSURE: 44572000 -324.369 177.903 -31.6849 155.209 -232.819 -143.524 52.9731 -70.2229 74.8931 PRESSAVG: 44572000 -6.18354 -13.4382 -35.8215 -13.4382 -8.41693 25.6325 -35.8215 25.6325 7.28011 GPRESSAVG: 44572000 -6.07123 -13.8931 -37.0426 -11.3167 -10.2259 24.8095 -33.3071 24.4223 8.50739 TIMING: 44572000 CPU: 30870.5, 0.00837653/step Wall: 30870.5, 0.00837653/step, 12.63 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44572000 1906.8638 10212.5225 6840.1614 96.8341 -67430.4325 -710.6446 0.0000 0.0000 21857.6792 -27227.0160 308.8819 -49084.6951 -27060.9945 308.7631 -180.9172 -160.7650 312345.4062 -2.4401 -2.5966 PRESSURE: 44572500 -245.91 -367.801 78.7112 -367.801 461.663 -229.134 78.7112 -229.134 352.77 GPRESSURE: 44572500 -176.455 -610.727 90.5276 -294.862 450.534 -158.091 -0.424477 -97.0099 302.377 PRESSAVG: 44572500 -8.26238 11.4371 -29.717 11.4371 -38.4736 21.5968 -29.717 21.5968 10.2573 GPRESSAVG: 44572500 -9.29298 9.98994 -29.9601 9.41018 -38.2723 22.0058 -30.0371 21.3379 9.87773 TIMING: 44572500 CPU: 30874.7, 0.00843339/step Wall: 30874.7, 0.00843339/step, 12.7145 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44572500 1873.9386 10439.3409 6795.3270 89.7597 -67727.2992 -503.1239 0.0000 0.0000 22009.0766 -27022.9804 311.0214 -49032.0570 -26847.9841 310.7951 189.5076 192.1521 312286.5488 -12.1595 -12.5625 PRESSURE: 44573000 517.284 -37.5691 186.542 -37.5691 -95.2327 305.456 186.542 305.456 180.238 GPRESSURE: 44573000 502.751 61.8178 282.83 -83.8265 -104.181 489.604 216.098 131.571 193.239 PRESSAVG: 44573000 -31.5351 4.13838 48.0324 4.13838 31.1952 15.5154 48.0324 15.5154 -16.0253 GPRESSAVG: 44573000 -31.8754 4.31677 47.0934 2.63493 31.2995 16.4296 48.6513 14.0984 -15.4833 TIMING: 44573000 CPU: 30878.9, 0.00838852/step Wall: 30878.9, 0.00838852/step, 12.6457 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44573000 1912.1527 10443.3034 6838.1866 80.0985 -67955.0612 -377.3870 0.0000 0.0000 21996.5784 -27062.1285 310.8448 -49058.7069 -26894.0771 310.4719 200.7630 197.2696 310944.6418 -5.4551 -5.3530 LDB: ============= START OF LOAD BALANCING ============== 30882 LDB: ============== END OF LOAD BALANCING =============== 30882 LDB: =============== DONE WITH MIGRATION ================ 30882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30882.3 LDB: Largest compute 952 load 0.040655 is 13.7% of average load 0.295874 LDB: Average compute 0.010178 is 3.4% of average load 0.295874 LDB: TIME 30882.3 LOAD: AVG 0.295874 MAX 0.321414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30882.3 LOAD: AVG 0.295874 MAX 0.321414 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30882.3 LOAD: AVG 0.295874 MAX 0.311927 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30882.3 LDB: =============== DONE WITH MIGRATION ================ 30882.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44573500 68.1592 -43.4905 -264.757 -43.4905 -620.524 -384.126 -264.757 -384.126 -111.132 GPRESSURE: 44573500 -71.0065 -76.8054 -267.089 -5.49 -445.915 -339.749 -46.7328 -335.159 -92.6588 PRESSAVG: 44573500 1.14097 12.9046 11.1363 12.9046 36.4006 14.0727 11.1363 14.0727 -8.09456 GPRESSAVG: 44573500 3.32375 12.5129 12.2726 13.4782 35.054 12.2168 11.9344 14.7642 -6.62482 TIMING: 44573500 CPU: 30883.1, 0.00839008/step Wall: 30883.1, 0.00839008/step, 12.6469 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44573500 1841.7367 10405.4381 6824.7306 87.7837 -67918.1547 -503.2102 0.0000 0.0000 21934.6618 -27327.0141 309.9698 -49261.6759 -27160.3911 310.6440 -221.1655 -203.1935 312228.9354 9.8157 10.5843 PRESSURE: 44574000 -248.24 -137.457 208.392 -137.457 -333.451 -108.015 208.392 -108.015 -313.326 GPRESSURE: 44574000 -241.982 -192.599 82.8847 -184.421 -196.825 -91.412 346.631 -9.99975 -394.635 PRESSAVG: 44574000 22.6123 -31.6555 -13.9275 -31.6555 33.0162 -39.0725 -13.9275 -39.0725 10.6377 GPRESSAVG: 44574000 20.9744 -33.3594 -14.5628 -32.2595 32.6648 -38.2133 -14.8133 -40.8828 11.581 TIMING: 44574000 CPU: 30887.3, 0.00837137/step Wall: 30887.3, 0.00837137/step, 12.6175 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44574000 1845.8165 10274.8624 6857.5019 75.2029 -67838.7040 -577.4183 0.0000 0.0000 21876.6458 -27486.0928 309.1499 -49362.7386 -27309.1780 310.0987 -298.3390 -277.8138 311208.6636 22.0887 21.7401 PRESSURE: 44574500 -553.101 -142.968 129.406 -142.968 -703.785 272.763 129.406 272.763 199.926 GPRESSURE: 44574500 -561.991 -124.141 149.302 9.23051 -496.241 326.16 122.822 -161.32 135.995 PRESSAVG: 44574500 -22.7096 -1.8899 28.7532 -1.8899 56.069 5.08991 28.7532 5.08991 18.5898 GPRESSAVG: 44574500 -25.1044 0.260068 28.4531 -0.848331 57.8216 4.92094 29.0128 6.31446 18.7766 TIMING: 44574500 CPU: 30891.5, 0.0084812/step Wall: 30891.5, 0.0084812/step, 12.7819 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44574500 1846.0705 10334.7131 6778.7620 82.8552 -67633.6878 -667.9079 0.0000 0.0000 21767.0955 -27492.0994 307.6018 -49259.1949 -27323.3121 309.6353 -352.3200 -307.4123 310984.9297 17.3164 17.1646 LDB: ============= START OF LOAD BALANCING ============== 30895.4 LDB: ============== END OF LOAD BALANCING =============== 30895.4 LDB: =============== DONE WITH MIGRATION ================ 30895.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30895.8 LDB: Largest compute 134 load 0.037765 is 12.7% of average load 0.297356 LDB: Average compute 0.010228 is 3.4% of average load 0.297356 LDB: TIME 30895.8 LOAD: AVG 0.297356 MAX 0.321587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30895.8 LOAD: AVG 0.297356 MAX 0.321587 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30895.8 LOAD: AVG 0.297356 MAX 0.313257 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30895.8 LDB: =============== DONE WITH MIGRATION ================ 30895.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44575000 WRITING COORDINATES TO RESTART FILE AT STEP 44575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44575000 -118.175 40.3784 439.939 40.3784 -279.786 -24.471 439.939 -24.471 -61.3966 GPRESSURE: 44575000 -169.725 -148.345 316.186 137.818 -148.625 72.0792 511.102 -94.1281 -118.599 PRESSAVG: 44575000 1.28258 -0.755295 54.4724 -0.755295 19.2035 42.8064 54.4724 42.8064 -17.1885 GPRESSAVG: 44575000 0.00149715 -0.283399 54.0601 -2.35707 20.2686 41.5751 52.6954 43.6553 -17.2196 TIMING: 44575000 CPU: 30895.7, 0.00843752/step Wall: 30895.7, 0.00843752/step, 12.7149 hours remaining, 3845.406250 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: 44575000 1918.5023 10526.3832 6879.8976 80.6198 -67807.7170 -716.7490 0.0000 0.0000 21958.4170 -27160.6461 310.3055 -49119.0630 -26985.9137 311.0037 -153.1190 -145.6496 311116.6174 1.0992 1.0168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44575000 PRESSURE: 44575500 -218.42 -262.634 -180.517 -262.634 -167.508 -161.744 -180.517 -161.744 -138.99 GPRESSURE: 44575500 -175.062 21.5385 -157.891 -292.737 -150.801 -227.253 -210.93 78.5124 -55.9177 PRESSAVG: 44575500 -16.0975 -33.2212 -5.44553 -33.2212 70.5313 13.1387 -5.44553 13.1387 7.33806 GPRESSAVG: 44575500 -17.6088 -31.9775 -4.667 -31.8198 70.6599 12.2168 -4.98713 13.3595 8.55252 TIMING: 44575500 CPU: 30900, 0.00851853/step Wall: 30900, 0.00851853/step, 12.8358 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44575500 1886.5860 10248.6332 6878.9502 88.0170 -67718.2021 -601.1875 0.0000 0.0000 21910.9093 -27306.2939 309.6341 -49217.2032 -27144.7548 311.2098 -174.9726 -127.2602 312171.3196 20.5906 20.5345 PRESSURE: 44576000 36.8823 8.15626 69.3347 8.15626 -163.752 -117.488 69.3347 -117.488 284.425 GPRESSURE: 44576000 -6.84428 -128.003 102.964 -101.709 -27.4092 -58.7424 -34.5186 -20.7928 293.931 PRESSAVG: 44576000 -7.38963 -34.8807 7.00111 -34.8807 -52.0788 -28.7711 7.00111 -28.7711 24.8794 GPRESSAVG: 44576000 -8.84802 -35.333 4.76987 -34.6891 -52.6076 -28.608 6.31979 -26.905 25.0774 TIMING: 44576000 CPU: 30904.2, 0.00836715/step Wall: 30904.2, 0.00836715/step, 12.6065 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44576000 1848.1935 10332.0674 6916.6395 80.7755 -67851.9151 -504.3483 0.0000 0.0000 21967.2546 -27211.3328 310.4304 -49178.5874 -27040.2779 311.1026 52.5185 86.5591 310097.2596 -11.5297 -12.1261 LDB: ============= START OF LOAD BALANCING ============== 30908.9 LDB: ============== END OF LOAD BALANCING =============== 30908.9 LDB: =============== DONE WITH MIGRATION ================ 30908.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30909.2 LDB: Largest compute 2937 load 0.040455 is 13.6% of average load 0.297817 LDB: Average compute 0.010238 is 3.4% of average load 0.297817 LDB: TIME 30909.2 LOAD: AVG 0.297817 MAX 0.320231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30909.2 LOAD: AVG 0.297817 MAX 0.320231 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30909.3 LOAD: AVG 0.297817 MAX 0.313855 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30909.3 LDB: =============== DONE WITH MIGRATION ================ 30909.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44576500 64.1137 71.4263 584.221 71.4263 -442.789 -534.975 584.221 -534.975 72.3252 GPRESSURE: 44576500 206.352 195.914 457.996 -23.9743 -435.795 -200.828 430.358 -669.572 33.0231 PRESSAVG: 44576500 7.31891 -118.665 73.3532 -118.665 -24.1764 93.8713 73.3532 93.8713 3.52373 GPRESSAVG: 44576500 6.83347 -116.542 73.9663 -116.615 -23.5726 93.2785 74.8836 92.6972 1.13267 TIMING: 44576500 CPU: 30908.4, 0.00841964/step Wall: 30908.4, 0.00841964/step, 12.6844 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44576500 1910.6374 10314.1908 6882.6883 86.1687 -67818.0794 -520.7266 0.0000 0.0000 21927.2977 -27217.8231 309.8657 -49145.1209 -27043.1173 310.1889 -102.1167 -65.4733 311402.8650 -4.4446 -5.2022 PRESSURE: 44577000 578.589 -208.249 -281.517 -208.249 -39.3539 157.496 -281.517 157.496 -239.713 GPRESSURE: 44577000 519.751 -458.755 -311.554 -143.826 -40.2177 152.683 -184.59 162.665 -93.2865 PRESSAVG: 44577000 21.5483 -39.9829 -9.94658 -39.9829 14.5619 -57.2814 -9.94658 -57.2814 28.9012 GPRESSAVG: 44577000 24.4856 -40.4385 -7.89377 -39.8568 14.9164 -59.0852 -11.2638 -55.6415 29.7636 TIMING: 44577000 CPU: 30912.6, 0.00838721/step Wall: 30912.6, 0.00838721/step, 12.6344 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44577000 1838.7237 10350.6954 6896.6820 83.0745 -67934.9353 -579.9802 0.0000 0.0000 22032.9473 -27312.7926 311.3587 -49345.7399 -27138.1258 309.8403 99.8408 128.7488 310088.8277 21.6705 23.0552 PRESSURE: 44577500 -617.647 2.28938 161.048 2.28938 -144.453 -444.384 161.048 -444.384 -449.334 GPRESSURE: 44577500 -627.237 114.593 255.149 175.192 -187.306 -298.45 316.737 -344.189 -388.922 PRESSAVG: 44577500 -53.4257 5.02943 52.0446 5.02943 34.6252 -22.1415 52.0446 -22.1415 -15.3853 GPRESSAVG: 44577500 -53.0943 5.52365 52.8189 4.21645 35.1837 -23.0186 50.7484 -21.4444 -14.9997 TIMING: 44577500 CPU: 30916.8, 0.00839842/step Wall: 30916.8, 0.00839842/step, 12.6501 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44577500 1865.3263 10446.8781 6863.5626 92.2260 -67847.7848 -879.8726 0.0000 0.0000 21994.9278 -27464.7367 310.8214 -49459.6645 -27299.3627 310.1418 -403.8112 -401.1552 310992.2558 -11.3952 -10.9701 LDB: ============= START OF LOAD BALANCING ============== 30922.3 LDB: ============== END OF LOAD BALANCING =============== 30922.3 LDB: =============== DONE WITH MIGRATION ================ 30922.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30922.7 LDB: Largest compute 2937 load 0.041475 is 14.0% of average load 0.296863 LDB: Average compute 0.010227 is 3.4% of average load 0.296863 LDB: TIME 30922.7 LOAD: AVG 0.296863 MAX 0.324673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30922.7 LOAD: AVG 0.296863 MAX 0.324673 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30922.7 LOAD: AVG 0.296863 MAX 0.313029 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30922.7 LDB: =============== DONE WITH MIGRATION ================ 30922.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44578000 -610.98 97.6807 164.423 97.6807 440.22 268.546 164.423 268.546 538.222 GPRESSURE: 44578000 -292.919 201.419 215.236 7.83499 212.102 283.364 2.15285 217.42 423.659 PRESSAVG: 44578000 -44.4874 -54.8099 37.6486 -54.8099 17.1106 25.9171 37.6486 25.9171 4.00118 GPRESSAVG: 44578000 -44.4877 -54.7963 37.1538 -55.4777 17.4754 25.0596 37.904 26.3049 2.15144 TIMING: 44578000 CPU: 30921, 0.00837741/step Wall: 30921, 0.00837741/step, 12.6173 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44578000 1885.7904 10269.3753 6873.8562 87.0141 -67988.7317 -596.5543 0.0000 0.0000 21915.1039 -27554.1462 309.6934 -49469.2500 -27381.1884 310.6809 122.4873 114.2806 311074.9905 -7.7919 -8.2870 PRESSURE: 44578500 75.718 202.093 -392.481 202.093 -296.961 -49.2064 -392.481 -49.2064 445.978 GPRESSURE: 44578500 143.26 176.647 -372.714 185.47 -344.112 -154.867 -88.3778 121.69 444.093 PRESSAVG: 44578500 2.53453 -7.27444 47.0858 -7.27444 40.829 -46.2403 47.0858 -46.2403 21.0593 GPRESSAVG: 44578500 4.55336 -7.64755 47.2808 -7.20132 40.3362 -47.7432 47.0932 -47.4568 20.4048 TIMING: 44578500 CPU: 30925.2, 0.00839449/step Wall: 30925.2, 0.00839449/step, 12.6419 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44578500 1899.4059 10281.7688 6821.1415 89.1531 -67999.9797 -535.6445 0.0000 0.0000 21916.5253 -27527.6296 309.7135 -49444.1549 -27357.3350 309.0365 74.9118 81.0802 309583.5064 21.4743 21.7648 PRESSURE: 44579000 -298.178 154.264 581.891 154.264 20.9187 35.6144 581.891 35.6144 57.2726 GPRESSURE: 44579000 -227.61 135.301 476.236 77.7905 103.664 -1.68867 479.335 153.457 -23.9036 PRESSAVG: 44579000 18.1436 -44.6126 1.8598 -44.6126 -64.6458 56.4311 1.8598 56.4311 -0.74538 GPRESSAVG: 44579000 15.3656 -40.7432 1.7465 -44.4747 -63.9123 57.093 2.55128 56.0858 -1.52068 TIMING: 44579000 CPU: 30929.4, 0.00842127/step Wall: 30929.4, 0.00842127/step, 12.681 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44579000 1877.3614 10428.9431 6874.4248 78.6409 -67904.4268 -611.8588 0.0000 0.0000 21716.3340 -27540.5815 306.8845 -49256.9154 -27371.8515 309.2025 -73.3290 -49.2834 309833.4370 -15.7492 -16.6891 PRESSURE: 44579500 125.727 -269.599 142.639 -269.599 647.317 280.945 142.639 280.945 85.6498 GPRESSURE: 44579500 126.879 -170.648 227.863 -173.254 596.845 263.779 152.423 215.572 200.042 PRESSAVG: 44579500 60.0135 -7.24987 42.6946 -7.24987 -57.5176 68.5247 42.6946 68.5247 29.8359 GPRESSAVG: 44579500 60.8846 -5.39274 43.0071 -6.96159 -59.0266 67.9213 42.2203 67.8628 29.5831 TIMING: 44579500 CPU: 30933.5, 0.00837408/step Wall: 30933.5, 0.00837408/step, 12.6088 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44579500 1868.1367 10479.0600 6802.0416 75.9318 -68042.7795 -491.9540 0.0000 0.0000 21770.8980 -27538.6655 307.6556 -49309.5635 -27365.8225 308.9104 286.2314 307.9219 309305.3203 10.7773 10.4803 LDB: ============= START OF LOAD BALANCING ============== 30935.8 LDB: ============== END OF LOAD BALANCING =============== 30935.8 LDB: =============== DONE WITH MIGRATION ================ 30935.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30936.1 LDB: Largest compute 952 load 0.039964 is 13.5% of average load 0.297110 LDB: Average compute 0.010258 is 3.5% of average load 0.297110 LDB: TIME 30936.1 LOAD: AVG 0.29711 MAX 0.321196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30936.1 LOAD: AVG 0.29711 MAX 0.321196 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30936.1 LOAD: AVG 0.29711 MAX 0.313391 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30936.1 LDB: =============== DONE WITH MIGRATION ================ 30936.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44580000 WRITING COORDINATES TO RESTART FILE AT STEP 44580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44580000 688.712 -151.335 -239.745 -151.335 407.148 361.123 -239.745 361.123 -466.819 GPRESSURE: 44580000 672.743 -149.875 -397.08 -91.237 416.65 291.627 -342.724 232.434 -503.028 PRESSAVG: 44580000 5.13447 -21.7978 38.0094 -21.7978 -22.0124 16.4215 38.0094 16.4215 0.455467 GPRESSAVG: 44580000 6.51074 -22.4745 38.1231 -21.5822 -20.7085 18.8781 38.2957 14.5251 1.11428 TIMING: 44580000 CPU: 30937.8, 0.00846183/step Wall: 30937.8, 0.00846182/step, 12.7397 hours remaining, 3845.406250 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: 44580000 1878.1595 10245.8961 6794.2174 78.1202 -68023.9624 -614.2332 0.0000 0.0000 21910.6867 -27731.1156 309.6310 -49641.8023 -27558.7108 308.7220 209.6803 195.4553 309686.5551 -5.4742 -4.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44580000 PRESSURE: 44580500 23.8222 -278.803 517.124 -278.803 -285.168 125.193 517.124 125.193 -239.522 GPRESSURE: 44580500 28.7553 -360.226 460.493 -288.482 -204.899 49.5821 548.34 255.835 -280.287 PRESSAVG: 44580500 9.09596 -30.3966 32.8425 -30.3966 -34.8972 87.3774 32.8425 87.3774 13.3426 GPRESSAVG: 44580500 8.86307 -30.9369 34.0852 -30.5801 -32.4012 86.5914 36.5135 89.673 14.3221 TIMING: 44580500 CPU: 30942, 0.00839241/step Wall: 30942, 0.00839241/step, 12.6341 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44580500 1877.2134 10251.6264 6815.1626 81.5408 -68144.6897 -498.5050 0.0000 0.0000 21908.7708 -27708.8808 309.6039 -49617.6516 -27537.4012 308.2977 -166.9561 -152.1438 310301.3389 -4.1529 -3.0720 PRESSURE: 44581000 174.011 151.427 -682.668 151.427 -602.852 223.789 -682.668 223.789 247.778 GPRESSURE: 44581000 141.823 227.478 -517.569 289.928 -362.614 75.2959 -644.013 131.826 81.3733 PRESSAVG: 44581000 16.1766 -10.6942 -42.2328 -10.6942 17.4499 48.1546 -42.2328 48.1546 9.66342 GPRESSAVG: 44581000 15.4069 -7.3178 -44.2319 -10.5819 16.9292 46.8698 -43.241 49.8659 11.3851 TIMING: 44581000 CPU: 30946.2, 0.00842755/step Wall: 30946.2, 0.00842755/step, 12.6858 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44581000 1866.7290 10266.2649 6882.6309 74.7171 -67755.9590 -770.8569 0.0000 0.0000 21733.8379 -27702.6362 307.1318 -49436.4740 -27533.9220 308.8246 -60.3544 -46.4723 309527.6309 14.4300 14.5737 LDB: ============= START OF LOAD BALANCING ============== 30949.3 LDB: ============== END OF LOAD BALANCING =============== 30949.3 LDB: =============== DONE WITH MIGRATION ================ 30949.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30949.6 LDB: Largest compute 754 load 0.040441 is 13.6% of average load 0.297971 LDB: Average compute 0.010231 is 3.4% of average load 0.297971 LDB: TIME 30949.6 LOAD: AVG 0.297971 MAX 0.322821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30949.6 LOAD: AVG 0.297971 MAX 0.322821 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30949.6 LOAD: AVG 0.297971 MAX 0.314177 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30949.6 LDB: =============== DONE WITH MIGRATION ================ 30949.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44581500 358.741 -52.1026 -76.4679 -52.1026 90.9883 -394.084 -76.4679 -394.084 -824.39 GPRESSURE: 44581500 287.453 -23.6064 -95.7776 -181.598 205.588 -305.018 -188.773 -148.308 -774.296 PRESSAVG: 44581500 22.9147 38.0848 -6.37097 38.0848 -40.211 -18.0485 -6.37097 -18.0485 27.4307 GPRESSAVG: 44581500 22.2199 38.0912 -5.64201 40.3388 -39.9837 -16.7773 -8.147 -15.7812 27.5284 TIMING: 44581500 CPU: 30950.4, 0.00846981/step Wall: 30950.4, 0.00846982/step, 12.7482 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44581500 1838.8598 10220.6472 6779.9457 75.2793 -67762.9198 -602.2844 0.0000 0.0000 21821.5452 -27628.9271 308.3713 -49450.4722 -27457.6980 307.3915 -124.8870 -93.7517 311699.9941 3.3781 3.2549 PRESSURE: 44582000 -292.536 -84.6593 -134.175 -84.6593 176.01 -283.831 -134.175 -283.831 214.868 GPRESSURE: 44582000 -251.294 32.1878 -8.99359 -84.749 266.385 -214.613 -173.222 -302.584 120.419 PRESSAVG: 44582000 13.0408 -17.8039 -53.2299 -17.8039 -8.59189 31.1616 -53.2299 31.1616 30.6519 GPRESSAVG: 44582000 12.2771 -18.5489 -54.65 -19.2074 -9.00875 33.1347 -53.4737 31.1019 32.6293 TIMING: 44582000 CPU: 30954.7, 0.00845924/step Wall: 30954.7, 0.00845924/step, 12.7312 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44582000 1827.4798 10304.3209 6793.0171 88.6545 -68155.5698 -570.7318 0.0000 0.0000 21926.7789 -27786.0504 309.8584 -49712.8293 -27620.6309 308.5995 32.7806 45.1702 309248.3145 11.7003 11.9659 PRESSURE: 44582500 59.4655 165.122 -164.285 165.122 -135.575 -337.186 -164.285 -337.186 -181.196 GPRESSURE: 44582500 91.9261 41.4685 -58.8657 133.791 -79.3507 -227.677 -223.101 -416.097 -169.849 PRESSAVG: 44582500 26.0071 13.0653 24.4573 13.0653 -20.0692 40.3792 24.4573 40.3792 26.7002 GPRESSAVG: 44582500 27.5706 11.1559 24.9465 11.7072 -21.9397 38.2873 24.3066 37.0888 26.0367 TIMING: 44582500 CPU: 30958.9, 0.00845683/step Wall: 30958.9, 0.00845683/step, 12.7264 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44582500 1921.5817 10169.4571 6779.2621 82.4038 -67695.5679 -892.7440 0.0000 0.0000 22052.5537 -27583.0536 311.6358 -49635.6073 -27405.9400 309.0238 -85.7684 -52.4245 310227.0992 10.8793 10.5559 LDB: ============= START OF LOAD BALANCING ============== 30962.8 LDB: ============== END OF LOAD BALANCING =============== 30962.8 LDB: =============== DONE WITH MIGRATION ================ 30962.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30963.1 LDB: Largest compute 952 load 0.040565 is 13.7% of average load 0.296841 LDB: Average compute 0.010238 is 3.4% of average load 0.296841 LDB: TIME 30963.1 LOAD: AVG 0.296841 MAX 0.32215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30963.2 LOAD: AVG 0.296841 MAX 0.32215 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30963.2 LOAD: AVG 0.296841 MAX 0.313045 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30963.2 LDB: =============== DONE WITH MIGRATION ================ 30963.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44583000 153.611 98.7221 -259.549 98.7221 156.109 89.2123 -259.549 89.2123 -598.958 GPRESSURE: 44583000 172.084 184.767 -251.202 85.909 221.314 134.631 -147.634 82.7286 -617.024 PRESSAVG: 44583000 42.9726 13.7156 1.81656 13.7156 -26.4977 -27.81 1.81656 -27.81 -8.49173 GPRESSAVG: 44583000 43.8152 14.3763 2.26844 12.3667 -25.1576 -27.0494 3.26501 -27.4553 -6.53328 TIMING: 44583000 CPU: 30963.1, 0.00843748/step Wall: 30963.1, 0.00843748/step, 12.6961 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44583000 1871.5030 10371.5060 6797.8038 85.4333 -67988.2595 -622.6844 0.0000 0.0000 21976.3575 -27508.3402 310.5590 -49484.6978 -27339.4858 308.9963 -96.4125 -74.5418 310316.9449 2.6611 4.0414 PRESSURE: 44583500 373.445 192.392 -7.93518 192.392 252.607 -43.087 -7.93518 -43.087 -88.7699 GPRESSURE: 44583500 239.386 191.527 161.802 104.079 372.322 -93.5429 -11.7656 -65.2979 7.78268 PRESSAVG: 44583500 -29.9087 12.9447 26.6436 12.9447 20.3862 -5.68935 26.6436 -5.68935 3.20753 GPRESSAVG: 44583500 -30.6006 11.3221 27.3652 10.9919 21.3086 -7.8626 27.2674 -5.35102 4.88973 TIMING: 44583500 CPU: 30967.3, 0.00842963/step Wall: 30967.3, 0.00842963/step, 12.6831 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44583500 1846.6863 10363.7962 6825.4229 82.7259 -67837.1463 -626.9339 0.0000 0.0000 21953.5662 -27391.8827 310.2369 -49345.4490 -27224.7152 310.6356 179.0941 206.4969 308755.9785 -2.1050 -1.4674 PRESSURE: 44584000 -207.695 321.235 388.105 321.235 747.07 397.435 388.105 397.435 -4.95419 GPRESSURE: 44584000 -90.0045 371.376 316.391 246.236 675.692 494.951 390.171 323.742 -43.7169 PRESSAVG: 44584000 -0.611302 39.4343 77.0794 39.4343 57.8563 -43.2757 77.0794 -43.2757 12.3304 GPRESSAVG: 44584000 -0.731245 39.0877 77.0073 43.8483 60.3871 -43.0788 77.628 -45.0433 12.4584 TIMING: 44584000 CPU: 30971.5, 0.00840347/step Wall: 30971.5, 0.00840347/step, 12.6426 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44584000 1868.8628 10426.4319 6818.8827 84.0308 -67770.4186 -744.0695 0.0000 0.0000 22097.8104 -27218.4696 312.2753 -49316.2800 -27049.7261 311.0319 178.1402 180.6568 310066.5021 23.1918 24.0381 LDB: ============= START OF LOAD BALANCING ============== 30976.3 LDB: ============== END OF LOAD BALANCING =============== 30976.3 LDB: =============== DONE WITH MIGRATION ================ 30976.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30976.6 LDB: Largest compute 754 load 0.041429 is 13.9% of average load 0.297527 LDB: Average compute 0.010250 is 3.4% of average load 0.297527 LDB: TIME 30976.6 LOAD: AVG 0.297527 MAX 0.324851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30976.6 LOAD: AVG 0.297527 MAX 0.324851 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30976.6 LOAD: AVG 0.297527 MAX 0.313444 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30976.6 LDB: =============== DONE WITH MIGRATION ================ 30976.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44584500 170.254 -20.361 6.51792 -20.361 338.216 -160.244 6.51792 -160.244 231.761 GPRESSURE: 44584500 159.591 -52.197 2.86199 -21.1562 316.378 -107.053 -33.9163 -74.284 342.005 PRESSAVG: 44584500 -66.4943 45.0187 -16.8538 45.0187 46.8696 62.0488 -16.8538 62.0488 16.4427 GPRESSAVG: 44584500 -67.9885 44.3834 -15.9998 42.3538 46.3575 60.8664 -17.5257 60.6665 16.4056 TIMING: 44584500 CPU: 30975.8, 0.00848152/step Wall: 30975.8, 0.00848152/step, 12.7588 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44584500 1876.4372 10279.3646 6815.4431 91.1727 -67823.3258 -752.7850 0.0000 0.0000 21996.0716 -27517.6216 310.8376 -49513.6932 -27349.9608 309.9375 246.7436 272.6582 308776.3613 -1.0607 -1.7418 WRITING COORDINATES TO DCD FILE AT STEP 44585000 WRITING COORDINATES TO RESTART FILE AT STEP 44585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44585000 -86.9597 -241.311 -491.246 -241.311 -214.178 -152.484 -491.246 -152.484 213.86 GPRESSURE: 44585000 -72.5847 -119.777 -441.384 -108.781 -108.458 -193.319 -293.623 -137.01 209.002 PRESSAVG: 44585000 2.90105 -12.277 -7.76942 -12.277 13.2708 30.9181 -7.76942 30.9181 -21.6049 GPRESSAVG: 44585000 2.40317 -12.6731 -6.56471 -13.2508 12.2873 33.2449 -7.15523 29.1846 -22.2798 TIMING: 44585000 CPU: 30980, 0.00843494/step Wall: 30980, 0.00843494/step, 12.6876 hours remaining, 3845.406250 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: 44585000 1889.3317 10494.6238 6855.0233 84.4249 -67695.1124 -630.0119 0.0000 0.0000 21849.2472 -27152.4735 308.7627 -49001.7207 -26983.8459 310.4476 -29.0925 9.3199 311281.5574 -1.8110 -2.5298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44585000 PRESSURE: 44585500 661.209 65.1116 -146.345 65.1116 587.927 -114.169 -146.345 -114.169 -353.495 GPRESSURE: 44585500 528.388 73.8389 -219.746 139.284 776.22 -104.728 -62.2348 -134.407 -359.706 PRESSAVG: 44585500 -33.433 33.2977 -16.1069 33.2977 -3.0391 21.0276 -16.1069 21.0276 -15.5609 GPRESSAVG: 44585500 -32.3099 32.3214 -15.2587 33.4173 -2.4935 20.0614 -17.4495 21.7974 -14.948 TIMING: 44585500 CPU: 30984.2, 0.00838165/step Wall: 30984.2, 0.00838165/step, 12.6062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44585500 1925.4808 10433.8659 6818.9336 75.1993 -67719.6774 -544.0204 0.0000 0.0000 22280.5610 -26729.6571 314.8579 -49010.2181 -26557.9048 312.0787 298.5470 314.9672 310651.3171 -17.3443 -16.5838 LDB: ============= START OF LOAD BALANCING ============== 30989.8 LDB: ============== END OF LOAD BALANCING =============== 30989.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30989.8 LDB: ============= START OF LOAD BALANCING ============== 30990.1 LDB: Largest compute 952 load 0.040282 is 13.6% of average load 0.297184 LDB: Average compute 0.010203 is 3.4% of average load 0.297184 LDB: TIME 30990.1 LOAD: AVG 0.297184 MAX 0.320505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 30990.1 LOAD: AVG 0.297184 MAX 0.320505 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 30990.1 LOAD: AVG 0.297184 MAX 0.313189 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 30990.1 LDB: =============== DONE WITH MIGRATION ================ 30990.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44586000 -274.629 -74.1243 -397.446 -74.1243 -150.328 39.7703 -397.446 39.7703 220.922 GPRESSURE: 44586000 -179.521 -38.2971 -331.513 10.3968 -2.63392 -27.1195 -386.09 -8.86135 -23.5599 PRESSAVG: 44586000 -78.5655 60.2329 -63.7134 60.2329 48.1189 75.4824 -63.7134 75.4824 26.7833 GPRESSAVG: 44586000 -78.6548 58.9349 -67.2265 61.5183 46.8728 78.2832 -61.9776 75.9761 28.9624 TIMING: 44586000 CPU: 30988.4, 0.00842638/step Wall: 30988.4, 0.00842638/step, 12.6723 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44586000 1872.5581 10419.1420 6913.1858 77.8580 -67881.2371 -466.8656 0.0000 0.0000 22027.8573 -27037.5016 311.2868 -49065.3589 -26861.5959 313.1405 -68.0120 -68.5717 311102.2235 -1.2211 -0.9399 PRESSURE: 44586500 205.767 -192.044 516.411 -192.044 -174.964 178.115 516.411 178.115 -100.432 GPRESSURE: 44586500 73.132 -68.1713 411.994 -136.362 59.876 181.93 330.71 54.2211 -163.193 PRESSAVG: 44586500 -31.8513 10.692 -45.3843 10.692 60.6109 31.9321 -45.3843 31.9321 -21.7907 GPRESSAVG: 44586500 -29.3506 12.9762 -42.7279 11.1168 59.7953 30.5213 -46.0177 32.5732 -20.8106 TIMING: 44586500 CPU: 30992.5, 0.00832612/step Wall: 30992.5, 0.00832612/step, 12.5204 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44586500 1892.8592 10411.4885 6831.4512 79.6807 -67894.9571 -583.6552 0.0000 0.0000 21955.0992 -27308.0335 310.2586 -49263.1327 -27137.6159 311.4061 -23.2097 -10.0617 311669.1980 2.3230 3.2114 PRESSURE: 44587000 -362.918 82.5261 -236.374 82.5261 654.799 -170.87 -236.374 -170.87 52.2386 GPRESSURE: 44587000 -301.777 164.991 -321.543 290.834 626.78 -57.764 82.7856 -89.4331 57.9693 PRESSAVG: 44587000 -70.731 51.5912 -32.7637 51.5912 77.9193 43.8798 -32.7637 43.8798 4.61104 GPRESSAVG: 44587000 -74.0036 48.5256 -34.4178 52.0551 80.443 43.4459 -33.2925 46.1914 5.42016 TIMING: 44587000 CPU: 30996.7, 0.00835339/step Wall: 30996.7, 0.00835339/step, 12.5602 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44587000 1841.3037 10485.2372 6839.9786 84.9606 -67579.0272 -848.8130 0.0000 0.0000 21908.2418 -27268.1184 309.5964 -49176.3601 -27096.4544 310.6814 114.7065 127.6573 311243.9545 3.9331 3.9532 PRESSURE: 44587500 -329.06 -236.57 355.978 -236.57 -25.6799 -62.8402 355.978 -62.8402 -367.318 GPRESSURE: 44587500 -379.588 -262.656 301.857 -173.669 -92.6754 25.1841 288.045 -195.788 -177.125 PRESSAVG: 44587500 -58.4365 74.906 -36.9536 74.906 78.571 30.0001 -36.9536 30.0001 5.56447 GPRESSAVG: 44587500 -57.8783 73.5587 -38.8742 75.0247 77.0569 30.1965 -39.2081 27.5524 5.2482 TIMING: 44587500 CPU: 31000.9, 0.00837191/step Wall: 31000.9, 0.00837191/step, 12.5869 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44587500 1909.7322 10257.8448 6829.1862 81.0338 -67927.1724 -672.3105 0.0000 0.0000 21999.7207 -27521.9652 310.8892 -49521.6859 -27355.6419 310.2671 -240.6860 -216.4627 310592.3968 8.5663 8.1422 LDB: ============= START OF LOAD BALANCING ============== 31003.1 LDB: ============== END OF LOAD BALANCING =============== 31003.1 LDB: =============== DONE WITH MIGRATION ================ 31003.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31003.5 LDB: Largest compute 2937 load 0.040761 is 13.7% of average load 0.296594 LDB: Average compute 0.010206 is 3.4% of average load 0.296594 LDB: TIME 31003.5 LOAD: AVG 0.296594 MAX 0.319219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31003.5 LOAD: AVG 0.296594 MAX 0.319219 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31003.5 LOAD: AVG 0.296594 MAX 0.312709 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31003.5 LDB: =============== DONE WITH MIGRATION ================ 31003.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44588000 -185.157 -110.415 342.21 -110.415 179.505 -306.478 342.21 -306.478 -413.996 GPRESSURE: 44588000 -130.551 -214.573 200.999 -223.115 61.2826 -441.058 361.37 -87.2378 -327.256 PRESSAVG: 44588000 -70.357 19.5234 -25.2612 19.5234 83.8093 35.9629 -25.2612 35.9629 -24.1225 GPRESSAVG: 44588000 -71.2215 19.9348 -23.0167 18.973 83.2088 36.6023 -23.4719 34.3846 -24.7314 TIMING: 44588000 CPU: 31005.1, 0.00836419/step Wall: 31005.1, 0.00836418/step, 12.5742 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44588000 1821.8489 10443.8694 6875.9909 100.6992 -67681.7172 -844.3500 0.0000 0.0000 21845.0739 -27438.5849 308.7038 -49283.6587 -27271.9569 309.1067 -139.8829 -132.1749 310237.1106 -3.5567 -4.2480 PRESSURE: 44588500 75.6984 -356.526 118.056 -356.526 -37.4743 -114.32 118.056 -114.32 292.517 GPRESSURE: 44588500 179.69 -338.382 125.147 -304.949 60.7054 -10.9803 21.2184 20.4572 138.627 PRESSAVG: 44588500 20.7253 -29.518 48.0317 -29.518 13.5831 6.75019 48.0317 6.75019 -4.55963 GPRESSAVG: 44588500 20.4027 -28.5127 46.3908 -29.5792 12.8915 5.00308 48.748 6.16872 -5.8907 TIMING: 44588500 CPU: 31009.3, 0.00843056/step Wall: 31009.3, 0.00843056/step, 12.6728 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44588500 1889.8574 10358.1967 6787.7558 72.0851 -67795.5214 -645.4268 0.0000 0.0000 22207.9805 -27125.0728 313.8322 -49333.0533 -26953.9131 311.1663 110.2472 126.3408 309943.0306 9.9162 9.1345 PRESSURE: 44589000 -786.325 149.113 -377.978 149.113 -60.198 275.303 -377.978 275.303 170.188 GPRESSURE: 44589000 -721.853 305.51 -610.487 188.232 -71.3205 412.786 -336.752 92.6201 158.116 PRESSAVG: 44589000 2.24027 0.695176 -42.4537 0.695176 -22.7397 -28.5458 -42.4537 -28.5458 -5.34319 GPRESSAVG: 44589000 3.69631 1.2096 -42.1303 1.87472 -23.182 -27.9522 -44.8024 -30.759 -3.90426 TIMING: 44589000 CPU: 31013.5, 0.00833687/step Wall: 31013.5, 0.00833687/step, 12.5308 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44589000 1869.5545 10412.5283 6808.0926 72.2693 -67755.6821 -750.8127 0.0000 0.0000 22084.9553 -27259.0948 312.0937 -49344.0501 -27087.3605 311.0848 -225.4452 -211.6860 311067.5531 -8.6142 -7.7966 LDB: ============= START OF LOAD BALANCING ============== 31016.5 LDB: ============== END OF LOAD BALANCING =============== 31016.5 LDB: =============== DONE WITH MIGRATION ================ 31016.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31016.9 LDB: Largest compute 2937 load 0.042139 is 14.2% of average load 0.296645 LDB: Average compute 0.010208 is 3.4% of average load 0.296645 LDB: TIME 31016.9 LOAD: AVG 0.296645 MAX 0.319089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31016.9 LOAD: AVG 0.296645 MAX 0.319089 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31016.9 LOAD: AVG 0.296645 MAX 0.312266 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31016.9 LDB: =============== DONE WITH MIGRATION ================ 31016.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44589500 252.217 301.053 223.193 301.053 -617.355 -181.555 223.193 -181.555 266.636 GPRESSURE: 44589500 233.903 238.962 42.103 97.675 -513.315 -135.704 277.609 -169.261 240.479 PRESSAVG: 44589500 -19.5512 27.3068 -38.1081 27.3068 -31.8163 18.89 -38.1081 18.89 -26.486 GPRESSAVG: 44589500 -18.4736 27.556 -36.9694 25.2264 -31.6206 17.9927 -38.9424 19.8529 -25.9089 TIMING: 44589500 CPU: 31017.7, 0.00842727/step Wall: 31017.7, 0.00842727/step, 12.6655 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44589500 1891.4806 10361.9355 6787.2196 80.6807 -67683.3140 -749.3134 0.0000 0.0000 21782.8696 -27528.4413 307.8247 -49311.3109 -27367.8476 310.3000 -32.8341 -12.9779 310478.3209 -25.9512 -25.3343 WRITING COORDINATES TO DCD FILE AT STEP 44590000 WRITING COORDINATES TO RESTART FILE AT STEP 44590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44590000 -57.8198 494.192 287.444 494.192 99.8452 123.163 287.444 123.163 318.753 GPRESSURE: 44590000 -93.3347 335.975 331.724 454.744 145.529 -44.5728 189.454 261.785 352.033 PRESSAVG: 44590000 47.4169 -25.5391 -9.79869 -25.5391 -66.0566 -2.91609 -9.79869 -2.91609 -12.3061 GPRESSAVG: 44590000 45.8047 -25.559 -10.2287 -28.5688 -65.0727 -0.962217 -9.44799 -6.11724 -10.7135 TIMING: 44590000 CPU: 31021.9, 0.00838171/step Wall: 31021.9, 0.00838171/step, 12.5958 hours remaining, 3845.406250 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: 44590000 1923.6070 10309.4266 6863.9388 107.2124 -67873.4381 -549.1545 0.0000 0.0000 22041.8885 -27176.5193 311.4851 -49218.4078 -27007.1557 310.2866 120.2596 134.7423 310245.3178 -10.3152 -9.9938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44590000 PRESSURE: 44590500 862.863 346.397 83.8841 346.397 662.924 -12.3357 83.8841 -12.3357 532.798 GPRESSURE: 44590500 821.94 309.535 -30.1258 362.956 889.36 -125.375 162.539 83.748 480.77 PRESSAVG: 44590500 52.8865 11.5933 15.6749 11.5933 -64.7694 33.1514 15.6749 33.1514 0.96228 GPRESSAVG: 44590500 54.2811 11.6476 14.6641 12.0845 -64.4514 32.111 16.7747 32.5579 -0.28061 TIMING: 44590500 CPU: 31026.1, 0.00834628/step Wall: 31026.1, 0.00834628/step, 12.5414 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44590500 1829.3610 10356.2640 6814.3560 91.1395 -68018.4184 -529.5328 0.0000 0.0000 21897.1045 -27559.7263 309.4390 -49456.8309 -27384.1884 309.7094 686.1953 730.6900 309765.1665 -3.6402 -3.4837 LDB: ============= START OF LOAD BALANCING ============== 31030 LDB: ============== END OF LOAD BALANCING =============== 31030 LDB: =============== DONE WITH MIGRATION ================ 31030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31030.3 LDB: Largest compute 952 load 0.036932 is 12.4% of average load 0.297556 LDB: Average compute 0.010252 is 3.4% of average load 0.297556 LDB: TIME 31030.3 LOAD: AVG 0.297556 MAX 0.322663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31030.3 LOAD: AVG 0.297556 MAX 0.322663 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31030.3 LOAD: AVG 0.297556 MAX 0.31335 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31030.3 LDB: =============== DONE WITH MIGRATION ================ 31030.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44591000 452.094 -372.055 279.111 -372.055 -338.465 130.451 279.111 130.451 -530.983 GPRESSURE: 44591000 383.471 -93.8372 135.89 -318.578 -319.041 253.718 173.455 49.4795 -440.58 PRESSAVG: 44591000 69.2694 46.5454 10.4613 46.5454 -49.7474 69.0881 10.4613 69.0881 -9.40742 GPRESSAVG: 44591000 67.4921 47.6499 10.8923 46.426 -48.4189 69.7682 9.42933 67.6301 -7.31235 TIMING: 44591000 CPU: 31030.3, 0.00843366/step Wall: 31030.3, 0.00843366/step, 12.6716 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44591000 1855.5256 10354.8375 6793.4387 83.9782 -67649.4402 -611.9181 0.0000 0.0000 21717.2770 -27456.3013 306.8978 -49173.5783 -27288.4693 308.3668 -139.1181 -125.3833 310195.8554 3.3715 3.9203 PRESSURE: 44591500 -352.194 -59.3999 56.3787 -59.3999 339.561 143.619 56.3787 143.619 -322.597 GPRESSURE: 44591500 -240.735 -59.4702 -93.9736 46.1025 156.818 42.6412 162.725 359.713 -213.801 PRESSAVG: 44591500 -52.3169 41.5922 60.2491 41.5922 11.4644 50.7285 60.2491 50.7285 2.73085 GPRESSAVG: 44591500 -53.0087 40.9341 59.7122 43.733 11.0958 48.7181 61.3948 52.3222 3.20068 TIMING: 44591500 CPU: 31034.5, 0.00845481/step Wall: 31034.5, 0.00845481/step, 12.7022 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44591500 1870.7401 10309.3951 6839.6538 76.8540 -67808.9635 -667.5516 0.0000 0.0000 21821.7415 -27558.1307 308.3740 -49379.8722 -27385.8239 309.1638 -111.7433 -99.2392 309836.0318 -12.7072 -12.9041 PRESSURE: 44592000 187.883 -29.337 245.124 -29.337 -604.963 350.035 245.124 350.035 160.237 GPRESSURE: 44592000 118.934 59.0764 250.779 -53.9644 -471.141 384.736 340.129 199.115 157.291 PRESSAVG: 44592000 10.2748 16.5403 107.942 16.5403 45.5542 -5.79732 107.942 -5.79732 6.01827 GPRESSAVG: 44592000 9.00512 18.503 107.256 16.1665 47.0084 -4.66356 107.805 -4.88985 4.96648 TIMING: 44592000 CPU: 31038.7, 0.00840496/step Wall: 31038.7, 0.00840497/step, 12.6261 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44592000 1880.9066 10210.5842 6862.1698 92.2688 -67646.7249 -659.4080 0.0000 0.0000 22033.7544 -27226.4492 311.3701 -49260.2035 -27045.5801 309.6782 -85.6144 -64.9720 311258.4129 20.6157 20.3267 LDB: ============= START OF LOAD BALANCING ============== 31043.5 LDB: ============== END OF LOAD BALANCING =============== 31043.5 LDB: =============== DONE WITH MIGRATION ================ 31043.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31043.8 LDB: Largest compute 128 load 0.039834 is 13.5% of average load 0.296000 LDB: Average compute 0.010173 is 3.4% of average load 0.296000 LDB: TIME 31043.8 LOAD: AVG 0.296 MAX 0.32042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31043.8 LOAD: AVG 0.296 MAX 0.32042 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31043.8 LOAD: AVG 0.296 MAX 0.312123 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31043.8 LDB: =============== DONE WITH MIGRATION ================ 31043.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44592500 -499.617 -59.2527 -15.5843 -59.2527 -931.147 -98.2025 -15.5843 -98.2025 -77.7243 GPRESSURE: 44592500 -527.114 -55.9944 155.96 30.904 -799.067 -218.154 -50.3378 -37.9609 -119.31 PRESSAVG: 44592500 20.9815 -14.6918 12.9851 -14.6918 -65.3009 50.5698 12.9851 50.5698 -30.4011 GPRESSAVG: 44592500 20.5084 -16.3395 12.69 -12.6451 -65.8767 48.293 13.9142 48.9021 -30.4014 TIMING: 44592500 CPU: 31042.9, 0.00843225/step Wall: 31042.9, 0.00843225/step, 12.6659 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44592500 1879.8162 10373.0155 6875.5613 92.6511 -67615.1743 -709.6785 0.0000 0.0000 22056.8692 -27046.9395 311.6968 -49103.8086 -26873.7470 311.3398 -502.8297 -481.8305 312589.8160 -24.9068 -25.2566 PRESSURE: 44593000 48.312 -43.5964 -116.087 -43.5964 265.177 -206.811 -116.087 -206.811 -686.547 GPRESSURE: 44593000 -96.305 29.1128 -16.1184 5.7878 221.875 -238.274 -154.382 -224.175 -511.428 PRESSAVG: 44593000 -54.8966 1.59227 -55.2603 1.59227 48.5007 64.1635 -55.2603 64.1635 -17.3287 GPRESSAVG: 44593000 -55.1011 2.47621 -53.2484 0.484783 48.7819 64.4127 -56.1186 62.8927 -18.4233 TIMING: 44593000 CPU: 31047.1, 0.00835858/step Wall: 31047.1, 0.00835858/step, 12.5541 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44593000 1867.2221 10461.7042 6802.1743 81.8033 -67415.9931 -898.1695 0.0000 0.0000 22128.9854 -26972.2733 312.7159 -49101.2587 -26799.5363 311.9268 -124.3527 -128.6196 309773.7592 -7.9082 -8.2475 PRESSURE: 44593500 104.951 161.506 294.957 161.506 16.022 -213.903 294.957 -213.903 351.484 GPRESSURE: 44593500 155.493 33.2732 104.565 132.821 102.482 -219.204 106.439 -116.698 245.445 PRESSAVG: 44593500 58.6708 86.7556 45.1218 86.7556 -62.8403 -14.8713 45.1218 -14.8713 -21.5571 GPRESSAVG: 44593500 57.5626 86.0998 44.1421 86.2159 -62.4746 -13.0203 45.5146 -17.7365 -21.3254 TIMING: 44593500 CPU: 31051.3, 0.00840912/step Wall: 31051.3, 0.00840912/step, 12.6289 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44593500 1851.8996 10450.8069 6856.2211 89.4509 -67770.7828 -673.9069 0.0000 0.0000 21739.0162 -27457.2950 307.2050 -49196.3112 -27288.8534 311.1043 157.4859 167.8068 310978.3759 -8.5755 -8.7458 LDB: ============= START OF LOAD BALANCING ============== 31056.9 LDB: ============== END OF LOAD BALANCING =============== 31056.9 LDB: =============== DONE WITH MIGRATION ================ 31056.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31057.2 LDB: Largest compute 128 load 0.042061 is 14.2% of average load 0.296262 LDB: Average compute 0.010197 is 3.4% of average load 0.296262 LDB: TIME 31057.2 LOAD: AVG 0.296262 MAX 0.317733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31057.2 LOAD: AVG 0.296262 MAX 0.317733 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31057.2 LOAD: AVG 0.296262 MAX 0.312036 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31057.3 LDB: =============== DONE WITH MIGRATION ================ 31057.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44594000 177 -200.158 -152.5 -200.158 225.381 172.354 -152.5 172.354 -13.6986 GPRESSURE: 44594000 266.2 -179.634 -43.8835 -237.268 319.599 317.546 -112.551 51.7635 -104.443 PRESSAVG: 44594000 -7.80227 45.9842 6.24959 45.9842 26.7436 -5.70183 6.24959 -5.70183 22.6895 GPRESSAVG: 44594000 -7.46445 46.4592 8.56244 47.3747 27.1837 -5.94965 6.91311 -4.94783 21.432 TIMING: 44594000 CPU: 31055.5, 0.00845668/step Wall: 31055.5, 0.00845668/step, 12.6991 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44594000 1941.4830 10137.3929 6846.5730 83.0830 -67832.0514 -483.8911 0.0000 0.0000 22151.1917 -27156.2189 313.0297 -49307.4106 -26976.3649 310.8376 129.5608 160.4521 311053.6803 13.8769 13.7171 PRESSURE: 44594500 -372.409 246.085 -288.197 246.085 -84.2492 -129.472 -288.197 -129.472 531.645 GPRESSURE: 44594500 -213.063 323.446 -305.176 133.362 -103.902 -191.718 -321.216 -128.091 454.896 PRESSAVG: 44594500 -33.4661 52.0339 -47.767 52.0339 -3.1142 20.7334 -47.767 20.7334 -32.2969 GPRESSAVG: 44594500 -34.2514 50.304 -48.4823 51.4642 -5.24002 18.7487 -46.6813 21.7768 -31.2151 TIMING: 44594500 CPU: 31059.7, 0.00838619/step Wall: 31059.7, 0.00838619/step, 12.5921 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44594500 1859.3967 10386.1186 6799.2888 82.0068 -67934.7069 -508.1144 0.0000 0.0000 22175.9612 -27140.0493 313.3797 -49316.0105 -26965.9213 311.8476 24.9958 45.9770 311704.4781 -22.9591 -23.5688 WRITING COORDINATES TO DCD FILE AT STEP 44595000 WRITING COORDINATES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44595000 0.0800126 37.8515 215.585 37.8515 -483.951 133.09 215.585 133.09 379.265 GPRESSURE: 44595000 -5.37315 97.8193 148.832 -65.4603 -335.693 72.8776 -72.3317 79.6612 350.5 PRESSAVG: 44595000 23.8004 -18.4354 24.6922 -18.4354 -16.5687 39.7913 24.6922 39.7913 4.42646 GPRESSAVG: 44595000 23.0578 -16.3886 25.7509 -18.6913 -15.898 42.058 23.6231 38.3098 2.55068 TIMING: 44595000 CPU: 31063.9, 0.00841215/step Wall: 31063.9, 0.00841215/step, 12.6299 hours remaining, 3845.406250 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: 44595000 1894.7994 10258.5815 6812.7677 87.8930 -67871.0787 -526.8555 0.0000 0.0000 22170.8379 -27173.0546 313.3073 -49343.8926 -26999.5711 310.4451 -34.8686 3.1447 311191.2164 3.8861 3.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44595000 PRESSURE: 44595500 -58.5939 70.6832 216.634 70.6832 138.223 -142.4 216.634 -142.4 -494.347 GPRESSURE: 44595500 139.649 -48.881 207.715 100.315 160.894 9.73656 452.095 -206.954 -696.716 PRESSAVG: 44595500 6.49941 66.3084 -15.0237 66.3084 -55.805 51.9882 -15.0237 51.9882 6.62885 GPRESSAVG: 44595500 8.68788 64.932 -14.4659 64.8486 -57.3857 51.5294 -14.8046 51.9257 8.15089 TIMING: 44595500 CPU: 31068.1, 0.00840561/step Wall: 31068.1, 0.00840561/step, 12.6189 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44595500 1835.9856 10357.5108 6824.2190 84.7437 -67778.0564 -688.8135 0.0000 0.0000 21972.4858 -27391.9250 310.5043 -49364.4108 -27219.9615 310.5001 -138.2394 -132.0577 311234.4832 -14.2256 -13.5157 LDB: ============= START OF LOAD BALANCING ============== 31070.4 LDB: ============== END OF LOAD BALANCING =============== 31070.4 LDB: =============== DONE WITH MIGRATION ================ 31070.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31070.7 LDB: Largest compute 754 load 0.042512 is 14.3% of average load 0.296852 LDB: Average compute 0.010232 is 3.4% of average load 0.296852 LDB: TIME 31070.7 LOAD: AVG 0.296852 MAX 0.319819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31070.7 LOAD: AVG 0.296852 MAX 0.319819 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31070.7 LOAD: AVG 0.296852 MAX 0.313087 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31070.7 LDB: =============== DONE WITH MIGRATION ================ 31070.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44596000 -288.722 225.598 133.928 225.598 -178.513 27.0864 133.928 27.0864 29.6051 GPRESSURE: 44596000 -243.768 59.3676 171.353 145.832 -36.1923 -25.7119 -61.4046 42.0806 -99.4815 PRESSAVG: 44596000 12.4671 75.3038 13.8968 75.3038 34.6725 41.2377 13.8968 41.2377 27.596 GPRESSAVG: 44596000 11.5631 74.7128 14.2665 74.5119 36.3982 39.2678 14.8301 41.2304 29.0324 TIMING: 44596000 CPU: 31072.3, 0.00836361/step Wall: 31072.3, 0.00836361/step, 12.5547 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44596000 1880.9461 10404.5768 6841.8130 92.5883 -67776.5465 -696.4384 0.0000 0.0000 21826.2738 -27426.7868 308.4381 -49253.0606 -27250.8696 309.5348 -145.8766 -126.4805 311333.4498 24.9118 25.6646 PRESSURE: 44596500 -270.188 -1.1081 148.221 -1.1081 62.8697 -270.101 148.221 -270.101 -317.009 GPRESSURE: 44596500 -249.704 -26.6684 105.682 109.886 115.212 -342.885 148.45 -278.986 -383.952 PRESSAVG: 44596500 -18.5328 68.5065 -16.3114 68.5065 -0.596207 -16.7734 -16.3114 -16.7734 28.6826 GPRESSAVG: 44596500 -18.0954 68.6837 -17.0135 67.0203 0.350775 -16.7324 -18.3625 -14.6911 30.0696 TIMING: 44596500 CPU: 31076.5, 0.00831607/step Wall: 31076.5, 0.00831607/step, 12.4822 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44596500 1898.1289 10375.1049 6762.0128 88.0870 -68091.7736 -520.7819 0.0000 0.0000 21865.7172 -27623.5047 308.9955 -49489.2219 -27457.3963 309.3049 -174.7756 -172.8149 311958.4023 3.1845 4.1083 PRESSURE: 44597000 165.298 -220.657 -217.479 -220.657 -695.882 -50.7676 -217.479 -50.7676 -74.5336 GPRESSURE: 44597000 272.852 -254.235 -138.339 -70.9843 -607.374 -22.969 83.6253 13.8101 -254.605 PRESSAVG: 44597000 -7.227 54.7545 24.263 54.7545 46.7721 41.0669 24.263 41.0669 17.2946 GPRESSAVG: 44597000 -9.68329 56.415 23.7291 53.9363 45.6905 41.273 23.6675 40.9804 18.024 TIMING: 44597000 CPU: 31080.6, 0.00836546/step Wall: 31080.6, 0.00836546/step, 12.5552 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44597000 1878.7017 10344.8420 6816.7934 83.8083 -67945.7814 -630.5930 0.0000 0.0000 22177.4219 -27274.8071 313.4003 -49452.2290 -27097.4764 309.2109 -201.7060 -196.3758 311615.4139 18.9466 18.0104 LDB: ============= START OF LOAD BALANCING ============== 31083.7 LDB: ============== END OF LOAD BALANCING =============== 31083.7 LDB: =============== DONE WITH MIGRATION ================ 31083.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31084.1 LDB: Largest compute 952 load 0.038782 is 13.1% of average load 0.295854 LDB: Average compute 0.010194 is 3.4% of average load 0.295854 LDB: TIME 31084.1 LOAD: AVG 0.295854 MAX 0.323735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31084.1 LOAD: AVG 0.295854 MAX 0.323735 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31084.1 LOAD: AVG 0.295854 MAX 0.312063 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31084.1 LDB: =============== DONE WITH MIGRATION ================ 31084.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44597500 72.8374 65.8939 242.702 65.8939 571.502 116.983 242.702 116.983 635.947 GPRESSURE: 44597500 60.4283 140.715 314.126 16.2294 612.275 185.732 176.661 -74.8829 675.715 PRESSAVG: 44597500 -92.8574 91.7313 -15.2836 91.7313 32.9513 8.93168 -15.2836 8.93168 -2.64088 GPRESSAVG: 44597500 -94.4056 90.5151 -16.1127 92.6315 35.8109 10.4853 -15.8082 9.37663 -2.43401 TIMING: 44597500 CPU: 31084.9, 0.00841011/step Wall: 31084.9, 0.00841011/step, 12.621 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44597500 1810.8247 10493.1885 6818.0193 88.1384 -67780.6711 -707.9890 0.0000 0.0000 22044.3161 -27234.1732 311.5194 -49278.4893 -27059.6627 310.1365 426.7620 449.4728 310830.3425 -20.8490 -20.3429 PRESSURE: 44598000 -359.717 246.966 53.534 246.966 121.052 -188.264 53.534 -188.264 471.127 GPRESSURE: 44598000 -136.623 398.776 232.98 132.732 84.0942 -88.099 -62.4682 -304.27 351.938 PRESSAVG: 44598000 -30.5329 35.7433 -7.86107 35.7433 35.9822 15.4709 -7.86107 15.4709 13.1091 GPRESSAVG: 44598000 -29.5607 35.3478 -10.5566 36.8917 34.6291 15.0401 -8.0636 15.3979 13.3213 TIMING: 44598000 CPU: 31089, 0.00836854/step Wall: 31089, 0.00836854/step, 12.5575 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44598000 1895.1396 10211.3805 6795.4998 85.6597 -67893.6791 -589.0617 0.0000 0.0000 21958.8701 -27536.1911 310.3119 -49495.0613 -27366.8407 310.0432 77.4874 99.8030 310474.2732 6.1861 6.1299 PRESSURE: 44598500 -174.924 20.009 -23.7464 20.009 -438.574 -386.644 -23.7464 -386.644 -1006.12 GPRESSURE: 44598500 -143.533 -51.4426 118.139 -49.649 -485.271 -200.951 -118.431 -199.406 -878.066 PRESSAVG: 44598500 7.79588 68.0967 78.5711 68.0967 11.1981 -70.9234 78.5711 -70.9234 -11.9055 GPRESSAVG: 44598500 7.32955 68.339 76.2099 65.9402 11.4737 -72.7583 78.1919 -71.706 -10.7041 TIMING: 44598500 CPU: 31093.2, 0.00836966/step Wall: 31093.2, 0.00836966/step, 12.558 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44598500 1897.7159 10275.6121 6817.9764 92.8958 -67758.7745 -678.9680 0.0000 0.0000 21922.0396 -27431.5027 309.7914 -49353.5424 -27253.6092 310.1692 -539.8741 -502.2902 311819.6590 2.3628 2.6997 LDB: ============= START OF LOAD BALANCING ============== 31097.1 LDB: ============== END OF LOAD BALANCING =============== 31097.1 LDB: =============== DONE WITH MIGRATION ================ 31097.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31097.5 LDB: Largest compute 952 load 0.041758 is 14.1% of average load 0.296584 LDB: Average compute 0.010227 is 3.4% of average load 0.296584 LDB: TIME 31097.5 LOAD: AVG 0.296584 MAX 0.324625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31097.5 LOAD: AVG 0.296584 MAX 0.324625 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31097.5 LOAD: AVG 0.296584 MAX 0.312297 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31097.5 LDB: =============== DONE WITH MIGRATION ================ 31097.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44599000 -454.318 336.952 -379.428 336.952 -74.365 238.294 -379.428 238.294 187.82 GPRESSURE: 44599000 -234.162 265.472 -256.552 280.219 61.3557 140.526 -206.479 86.0504 -31.6332 PRESSAVG: 44599000 -28.3093 83.9981 43.0767 83.9981 -39.262 9.22401 43.0767 9.22401 11.9054 GPRESSAVG: 44599000 -28.0874 82.8171 44.2182 84.3905 -38.1082 9.44394 40.889 9.31092 13.2228 TIMING: 44599000 CPU: 31097.4, 0.00839613/step Wall: 31097.4, 0.00839614/step, 12.5965 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44599000 1879.2927 10394.0770 6781.8350 82.9266 -67685.3103 -748.4398 0.0000 0.0000 21912.1354 -27383.4833 309.6515 -49295.6187 -27210.0923 310.2481 -113.6209 -68.1464 310768.0619 -18.5553 -17.6576 PRESSURE: 44599500 -753.117 -278.886 82.4989 -278.886 -567.388 169.463 82.4989 169.463 -378.869 GPRESSURE: 44599500 -669.5 -48.935 70.3961 -309.083 -528.98 398.684 176.356 32.1358 -473.292 PRESSAVG: 44599500 -55.1972 105.193 11.0938 105.193 6.9035 64.0933 11.0938 64.0933 24.2653 GPRESSAVG: 44599500 -56.9923 106.91 10.9086 105.826 8.54085 64.7936 11.2154 65.8976 22.3312 TIMING: 44599500 CPU: 31101.6, 0.00840869/step Wall: 31101.6, 0.00840869/step, 12.6142 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44599500 1886.8769 10265.5196 6805.8637 93.4951 -67563.5880 -852.1704 0.0000 0.0000 22003.8458 -27360.1574 310.9475 -49364.0032 -27181.9086 309.5732 -566.4582 -557.2573 311357.6060 -8.0095 -8.7068 WRITING COORDINATES TO DCD FILE AT STEP 44600000 WRITING COORDINATES TO RESTART FILE AT STEP 44600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44600000 473.146 290.376 -24.6252 290.376 789.259 -110.37 -24.6252 -110.37 97.5819 GPRESSURE: 44600000 530.487 176.424 -46.0263 391.896 813.047 -207.012 -196.87 -68.588 148.432 PRESSAVG: 44600000 -45.6571 -2.05562 -22.6861 -2.05562 40.2908 22.3239 -22.6861 22.3239 12.7493 GPRESSAVG: 44600000 -46.1235 -4.30161 -20.9668 -2.13214 40.5531 20.0856 -23.7213 19.6241 13.8537 TIMING: 44600000 CPU: 31105.8, 0.00841866/step Wall: 31105.8, 0.00841866/step, 12.628 hours remaining, 3845.406250 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: 44600000 1849.6231 10160.5290 6821.7842 80.4657 -67811.2171 -591.6694 0.0000 0.0000 22039.6967 -27450.7879 311.4541 -49490.4846 -27274.4163 310.3368 453.3291 497.3220 309602.2940 2.4610 2.7611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44600000 LDB: ============= START OF LOAD BALANCING ============== 31110.6 LDB: ============== END OF LOAD BALANCING =============== 31110.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31110.6 LDB: ============= START OF LOAD BALANCING ============== 31111 LDB: Largest compute 2937 load 0.040890 is 13.8% of average load 0.296829 LDB: Average compute 0.010230 is 3.4% of average load 0.296829 LDB: TIME 31111 LOAD: AVG 0.296829 MAX 0.327899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31111 LOAD: AVG 0.296829 MAX 0.327899 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31111 LOAD: AVG 0.296829 MAX 0.313099 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31111 LDB: =============== DONE WITH MIGRATION ================ 31111 Info: useSync: 1 useProxySync: 0 PRESSURE: 44600500 -347.346 51.9237 -223.761 51.9237 25.2197 -57.7278 -223.761 -57.7278 -1.65671 GPRESSURE: 44600500 -265.742 100.038 -148.638 229.502 125.884 -122.938 -138.736 7.48377 -187.2 PRESSAVG: 44600500 -20.4349 19.1106 49.3811 19.1106 26.1632 -16.5278 49.3811 -16.5278 -3.85022 GPRESSAVG: 44600500 -19.1344 20.6799 49.3176 18.1055 26.906 -17.9371 49.9944 -14.1189 -4.70426 TIMING: 44600500 CPU: 31110.1, 0.0084979/step Wall: 31110.1, 0.0084979/step, 12.7457 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44600500 1870.0567 10286.1471 6819.8520 76.0598 -67398.7941 -809.3350 0.0000 0.0000 21924.1632 -27231.8502 309.8214 -49156.0134 -27060.8668 309.8588 -107.9277 -109.0193 311236.6489 0.6261 1.0224 PRESSURE: 44601000 -239.044 -101.22 -218.305 -101.22 217.173 -238.737 -218.305 -238.737 535.368 GPRESSURE: 44601000 -101.771 71.0801 -92.6861 27.1627 -7.04432 -192.404 -146.891 -178.908 606.825 PRESSAVG: 44601000 -39.5384 -0.744315 -17.871 -0.744315 1.92191 10.719 -17.871 10.719 -1.10462 GPRESSAVG: 44601000 -42.1524 0.162348 -18.4058 -1.37209 1.18164 10.5338 -17.9859 11.5776 -0.911049 TIMING: 44601000 CPU: 31114.3, 0.00840708/step Wall: 31114.3, 0.00840708/step, 12.6083 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44601000 1897.9179 10356.7123 6785.3364 87.1185 -67260.0942 -916.4562 0.0000 0.0000 22048.6449 -27000.8204 311.5805 -49049.4653 -26815.6672 311.4035 171.1657 166.0033 309842.7824 -12.9071 -13.9606 PRESSURE: 44601500 -9.08761 -107.767 284.873 -107.767 -25.8162 469.239 284.873 469.239 -175.536 GPRESSURE: 44601500 34.9028 60.929 331.274 -111.902 32.3669 549.962 268.924 437.795 -170.095 PRESSAVG: 44601500 -35.0421 12.3318 1.31721 12.3318 50.898 32.7489 1.31721 32.7489 5.44836 GPRESSAVG: 44601500 -35.6245 12.2593 1.52679 12.9278 52.4235 32.8635 0.869591 30.1985 6.31017 TIMING: 44601500 CPU: 31118.5, 0.00840296/step Wall: 31118.5, 0.00840296/step, 12.6009 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44601500 1901.8660 10410.9624 6817.9385 84.4905 -67694.3110 -583.6112 0.0000 0.0000 22227.0808 -26835.5840 314.1021 -49062.6647 -26662.8440 311.6572 -70.1465 -34.2751 310912.7241 7.1014 7.7030 LDB: ============= START OF LOAD BALANCING ============== 31124.1 LDB: ============== END OF LOAD BALANCING =============== 31124.1 LDB: =============== DONE WITH MIGRATION ================ 31124.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31124.4 LDB: Largest compute 2937 load 0.040249 is 13.6% of average load 0.296595 LDB: Average compute 0.010205 is 3.4% of average load 0.296595 LDB: TIME 31124.4 LOAD: AVG 0.296595 MAX 0.319405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31124.4 LOAD: AVG 0.296595 MAX 0.319405 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31124.4 LOAD: AVG 0.296595 MAX 0.312704 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31124.4 LDB: =============== DONE WITH MIGRATION ================ 31124.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44602000 -69.0167 76.4758 75.7366 76.4758 194.445 -325.74 75.7366 -325.74 -242.01 GPRESSURE: 44602000 -42.8442 -5.17129 8.08588 -230.475 135.272 -283.043 -59.1937 -284.742 -186.784 PRESSAVG: 44602000 15.7117 -25.8182 42.2256 -25.8182 22.2084 3.46058 42.2256 3.46058 -11.18 GPRESSAVG: 44602000 18.6408 -23.5758 41.3656 -25.2339 20.8881 2.09257 41.479 2.32547 -10.3139 TIMING: 44602000 CPU: 31122.7, 0.00838219/step Wall: 31122.7, 0.00838219/step, 12.5686 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44602000 1886.5405 10459.1016 6844.5426 90.6410 -67735.6555 -630.1663 0.0000 0.0000 22047.5366 -27037.4596 311.5649 -49084.9962 -26876.3655 312.2905 -38.8605 -31.4523 310182.3324 8.9134 9.7383 PRESSURE: 44602500 239.863 -151.186 118.038 -151.186 -18.2358 -415.246 118.038 -415.246 338.694 GPRESSURE: 44602500 109.241 -58.0516 248.588 -212.808 28.7437 -537.331 -113.629 -311.863 464.63 PRESSAVG: 44602500 14.0957 61.6037 -22.9199 61.6037 17.065 -26.6492 -22.9199 -26.6492 -2.72697 GPRESSAVG: 44602500 13.3053 61.615 -23.649 60.0014 16.8906 -28.6412 -23.4342 -24.4479 -3.34342 TIMING: 44602500 CPU: 31126.9, 0.00842091/step Wall: 31126.9, 0.00842092/step, 12.6255 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44602500 1895.1489 10470.3359 6833.5701 91.0771 -67735.3474 -698.9901 0.0000 0.0000 22030.0426 -27114.1630 311.3177 -49144.2056 -26940.5980 312.6791 186.7738 200.8715 311503.4447 9.4779 8.9508 PRESSURE: 44603000 -171.822 83.2438 201.074 83.2438 -138.105 -345.372 201.074 -345.372 -234.514 GPRESSURE: 44603000 -173.833 -47.3638 58.8594 111.505 -153.269 -372.895 248.961 -331.03 -152.875 PRESSAVG: 44603000 -21.848 7.35293 84.0155 7.35293 6.10434 30.8011 84.0155 30.8011 10.7266 GPRESSAVG: 44603000 -23.08 7.30828 86.5275 7.56589 3.95747 30.4252 84.901 28.0006 11.6294 TIMING: 44603000 CPU: 31131.1, 0.00841723/step Wall: 31131.1, 0.00841723/step, 12.6188 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44603000 1851.6784 10437.4491 6835.1891 83.5857 -67736.3835 -762.6570 0.0000 0.0000 21879.8170 -27411.3211 309.1947 -49291.1380 -27252.7932 310.3987 -181.4804 -159.9922 310158.3205 -1.6724 -2.4977 PRESSURE: 44603500 301.854 -8.73063 -76.9154 -8.73063 534.374 -161.371 -76.9154 -161.371 -271.626 GPRESSURE: 44603500 236.977 -16.9067 -99.0468 16.4084 498.127 -282.061 -136.882 114.938 -159.768 PRESSAVG: 44603500 45.7941 28.5209 -6.15642 28.5209 -4.62797 -1.44719 -6.15642 -1.44719 30.5894 GPRESSAVG: 44603500 47.0463 29.9661 -6.88261 30.712 -6.11452 -3.18498 -9.20925 -0.19021 29.7281 TIMING: 44603500 CPU: 31135.3, 0.00843533/step Wall: 31135.3, 0.00843533/step, 12.6448 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44603500 1903.6285 10290.1835 6816.6460 87.6534 -67772.7953 -699.9099 0.0000 0.0000 22048.3531 -27326.2406 311.5764 -49374.5937 -27156.9666 310.2094 188.2004 191.7788 311473.2092 23.9185 23.5533 LDB: ============= START OF LOAD BALANCING ============== 31137.6 LDB: ============== END OF LOAD BALANCING =============== 31137.6 LDB: =============== DONE WITH MIGRATION ================ 31137.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31137.9 LDB: Largest compute 2937 load 0.037734 is 12.7% of average load 0.296881 LDB: Average compute 0.010206 is 3.4% of average load 0.296881 LDB: TIME 31137.9 LOAD: AVG 0.296881 MAX 0.32102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31137.9 LOAD: AVG 0.296881 MAX 0.32102 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31137.9 LOAD: AVG 0.296881 MAX 0.312914 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31137.9 LDB: =============== DONE WITH MIGRATION ================ 31137.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44604000 691.725 -238.466 97.9899 -238.466 475.857 349.82 97.9899 349.82 480.282 GPRESSURE: 44604000 764.294 -34.8604 106.771 -146.647 416.877 251.649 127.539 329.154 463.108 PRESSAVG: 44604000 45.7919 19.1916 11.317 19.1916 5.51525 -7.61145 11.317 -7.61145 18.9571 GPRESSAVG: 44604000 45.8845 17.1959 11.2758 18.272 4.78812 -8.10964 13.6719 -7.69476 16.551 TIMING: 44604000 CPU: 31139.5, 0.00841378/step Wall: 31139.5, 0.00841378/step, 12.6113 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44604000 1882.0783 10395.5967 6824.8842 78.9953 -67851.6621 -615.2773 0.0000 0.0000 21986.3894 -27298.9955 310.7008 -49285.3849 -27124.8402 309.4534 549.2878 548.0929 310344.0937 23.4214 22.4079 PRESSURE: 44604500 31.9764 -40.347 217.609 -40.347 -394.043 -2.79644 217.609 -2.79643 -402.098 GPRESSURE: 44604500 45.3817 -149.878 69.5023 12.2772 -358.581 -5.6231 204.978 303.703 -405.295 PRESSAVG: 44604500 -59.1805 79.9232 85.849 79.9232 35.1072 57.6599 85.849 57.6599 4.48245 GPRESSAVG: 44604500 -59.4292 83.5515 85.8885 78.8091 34.4788 57.3748 83.3674 58.7075 5.38532 TIMING: 44604500 CPU: 31143.7, 0.00840235/step Wall: 31143.7, 0.00840235/step, 12.593 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44604500 1906.4330 10412.1421 6799.0491 98.1197 -67550.2071 -846.7426 0.0000 0.0000 21960.3133 -27220.8925 310.3323 -49181.2057 -27051.8219 310.3907 -254.7214 -239.4982 310107.9024 -6.5303 -6.5217 WRITING COORDINATES TO DCD FILE AT STEP 44605000 WRITING COORDINATES TO RESTART FILE AT STEP 44605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44605000 -745.871 441.427 -154.972 441.427 -279.017 275.694 -154.972 275.694 -404.115 GPRESSURE: 44605000 -490.972 209.749 -115.679 389.322 -399.088 236.702 -285.636 21.9527 -428.654 PRESSAVG: 44605000 -14.4539 36.8065 -13.3794 36.8065 -34.0631 -15.151 -13.3794 -15.151 -8.30843 GPRESSAVG: 44605000 -13.9702 33.8557 -11.1042 37.5839 -33.5097 -14.9335 -12.782 -16.5128 -8.01825 TIMING: 44605000 CPU: 31147.9, 0.00842788/step Wall: 31147.9, 0.00842788/step, 12.6301 hours remaining, 3845.406250 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: 44605000 1860.0783 10500.9537 6890.4889 86.4908 -67436.3201 -968.7098 0.0000 0.0000 21904.4076 -27162.6107 309.5422 -49067.0183 -26993.1163 310.7096 -476.3342 -439.5714 310805.2459 -18.9418 -18.4994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44605000 LDB: ============= START OF LOAD BALANCING ============== 31151 LDB: ============== END OF LOAD BALANCING =============== 31151 LDB: =============== DONE WITH MIGRATION ================ 31151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31151.4 LDB: Largest compute 2960 load 0.041918 is 14.1% of average load 0.297059 LDB: Average compute 0.010220 is 3.4% of average load 0.297059 LDB: TIME 31151.4 LOAD: AVG 0.297059 MAX 0.322354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31151.4 LOAD: AVG 0.297059 MAX 0.322354 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31151.4 LOAD: AVG 0.297059 MAX 0.313317 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31151.4 LDB: =============== DONE WITH MIGRATION ================ 31151.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44605500 603.359 -506.007 125.685 -506.007 217.258 122.112 125.685 122.112 -51.7969 GPRESSURE: 44605500 668.285 -431.331 76.9198 -417.218 377.05 168.443 -107.187 234.203 -122.938 PRESSAVG: 44605500 13.5516 0.132838 54.5553 0.132838 26.2919 -20.5615 54.5553 -20.5615 -28.5443 GPRESSAVG: 44605500 13.8012 1.41941 54.8171 1.28876 27.548 -21.3788 53.6234 -21.4852 -27.6128 TIMING: 44605500 CPU: 31152.2, 0.00844731/step Wall: 31152.2, 0.00844731/step, 12.6581 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44605500 1895.1373 10437.4391 6805.9235 82.6033 -67816.4570 -546.3009 0.0000 0.0000 22134.8635 -27006.7911 312.7989 -49141.6546 -26840.0506 310.9972 256.2735 307.4655 309942.0716 3.7664 4.5788 PRESSURE: 44606000 -342.885 77.1338 24.9517 77.1338 20.784 101.97 24.9517 101.97 -132.925 GPRESSURE: 44606000 -155.528 -11.0862 72.9342 -12.7045 -36.541 149.948 -50.7745 -265.16 -275.876 PRESSAVG: 44606000 -3.1925 36.1822 95.5062 36.1822 20.184 6.44902 95.5062 6.44902 6.10294 GPRESSAVG: 44606000 -2.7636 35.3929 94.4753 36.551 19.3169 5.04904 97.1572 6.6672 5.99577 TIMING: 44606000 CPU: 31156.4, 0.00841944/step Wall: 31156.4, 0.00841944/step, 12.6151 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44606000 1915.5892 10395.9661 6829.5178 75.2576 -67924.3075 -521.3897 0.0000 0.0000 22098.5372 -27130.8293 312.2856 -49229.3665 -26962.7141 312.8214 -151.6752 -155.9815 311014.0570 7.6981 7.5163 PRESSURE: 44606500 -194.25 -167.936 -2.70439 -167.936 -638.999 -481.419 -2.70439 -481.419 -1113.81 GPRESSURE: 44606500 -243.694 -157.49 67.6437 -119.977 -597.439 -500.746 -169.281 -297.792 -1099.71 PRESSAVG: 44606500 34.924 87.5349 19.3931 87.5349 8.553 -33.1901 19.3931 -33.1901 -7.15566 GPRESSAVG: 44606500 32.6056 88.9183 18.3378 86.9325 8.75204 -33.1405 18.0139 -31.6016 -6.96564 TIMING: 44606500 CPU: 31160.6, 0.00838612/step Wall: 31160.6, 0.00838612/step, 12.564 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44606500 1853.6344 10317.9599 6834.2045 83.8248 -67691.1863 -800.7277 0.0000 0.0000 22134.8767 -27267.4137 312.7991 -49402.2904 -27090.2057 310.6816 -649.0204 -646.9477 312027.1383 12.1071 11.4640 LDB: ============= START OF LOAD BALANCING ============== 31164.5 LDB: ============== END OF LOAD BALANCING =============== 31164.5 LDB: =============== DONE WITH MIGRATION ================ 31164.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31164.8 LDB: Largest compute 952 load 0.041182 is 13.9% of average load 0.296647 LDB: Average compute 0.010208 is 3.4% of average load 0.296647 LDB: TIME 31164.8 LOAD: AVG 0.296647 MAX 0.323563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31164.8 LOAD: AVG 0.296647 MAX 0.323563 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31164.8 LOAD: AVG 0.296647 MAX 0.311615 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31164.8 LDB: =============== DONE WITH MIGRATION ================ 31164.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44607000 158.835 200.103 -82.5471 200.103 -12.6944 346.79 -82.5471 346.79 400.002 GPRESSURE: 44607000 112.767 395.033 -105.277 254.832 41.8212 221.54 -234.795 441.796 509.429 PRESSAVG: 44607000 -2.61417 75.1747 2.49045 75.1747 -16.7452 33.3299 2.49045 33.3299 39.2588 GPRESSAVG: 44607000 -1.76375 75.5344 2.40659 74.4767 -18.0471 32.4586 5.22527 31.2402 38.4871 TIMING: 44607000 CPU: 31164.8, 0.00840331/step Wall: 31164.8, 0.00840331/step, 12.5886 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44607000 1804.6130 10131.0091 6781.5051 78.0982 -67540.6072 -667.2555 0.0000 0.0000 22175.6106 -27237.0269 313.3748 -49412.6375 -27055.1572 309.9536 182.0472 221.3391 311068.5153 6.6332 6.2254 PRESSURE: 44607500 -6.0039 -233.14 1.10881 -233.14 -323.897 -55.4634 1.10881 -55.4634 45.2478 GPRESSURE: 44607500 26.3795 -100.209 -74.4809 -90.39 -308.793 -26.1532 -44.3162 -125.632 27.7855 PRESSAVG: 44607500 -23.8834 43.2967 8.42862 43.2967 -5.09148 16.3565 8.42862 16.3565 19.3683 GPRESSAVG: 44607500 -22.7833 44.2436 9.33945 43.736 -3.92325 14.5506 9.06271 15.2831 19.784 TIMING: 44607500 CPU: 31169, 0.0083853/step Wall: 31169, 0.0083853/step, 12.5605 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44607500 1841.2661 10355.6706 6849.0506 75.8053 -67476.6777 -771.5872 0.0000 0.0000 22060.5141 -27065.9582 311.7483 -49126.4723 -26886.1794 310.4828 -94.8844 -84.8761 310449.5948 -3.2022 -2.3075 PRESSURE: 44608000 -449.102 57.1765 -262.429 57.1765 -153.234 -95.918 -262.429 -95.918 -11.6631 GPRESSURE: 44608000 -314.668 -21.7306 -290.341 -110.772 -199.231 -244.495 -185.537 -24.2554 -102.714 PRESSAVG: 44608000 22.305 26.6972 -20.719 26.6972 -14.5787 12.5383 -20.719 12.5383 7.74228 GPRESSAVG: 44608000 23.8189 24.6795 -22.0116 28.6783 -16.9691 14.1931 -20.9681 12.5938 8.39343 TIMING: 44608000 CPU: 31173.1, 0.00837155/step Wall: 31173.1, 0.00837155/step, 12.5387 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44608000 1905.5718 10391.7909 6845.1772 76.5564 -67581.1639 -760.6682 0.0000 0.0000 21959.6072 -27163.1286 310.3223 -49122.7358 -26994.5232 311.2587 -204.6663 -205.5374 311758.2417 5.1562 5.0811 LDB: ============= START OF LOAD BALANCING ============== 31177.9 LDB: ============== END OF LOAD BALANCING =============== 31177.9 LDB: =============== DONE WITH MIGRATION ================ 31177.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31178.2 LDB: Largest compute 2937 load 0.042553 is 14.4% of average load 0.296398 LDB: Average compute 0.010210 is 3.4% of average load 0.296398 LDB: TIME 31178.2 LOAD: AVG 0.296398 MAX 0.320989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31178.2 LOAD: AVG 0.296398 MAX 0.320989 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31178.2 LOAD: AVG 0.296398 MAX 0.311935 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31178.2 LDB: =============== DONE WITH MIGRATION ================ 31178.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44608500 -162.941 281.201 109.374 281.201 107.633 -493.744 109.374 -493.744 66.1969 GPRESSURE: 44608500 -123.653 63.0418 -46.695 443.269 49.2319 -626.947 174.218 -256.952 132.873 PRESSAVG: 44608500 35.052 93.0838 23.8177 93.0838 37.1874 -30.0016 23.8177 -30.0016 -29.9598 GPRESSAVG: 44608500 33.6963 95.4343 23.4914 93.0582 37.8085 -30.49 23.0578 -30.4478 -28.9769 TIMING: 44608500 CPU: 31177.4, 0.00841537/step Wall: 31177.4, 0.00841537/step, 12.6032 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44608500 1864.9094 10333.0127 6814.9585 88.2046 -67625.6578 -807.8315 0.0000 0.0000 21887.3451 -27445.0590 309.3011 -49332.4041 -27268.8920 309.7499 3.6295 19.4839 310833.5868 14.0932 14.1760 PRESSURE: 44609000 -616.751 -16.0209 352.606 -16.0209 -174.268 -25.4731 352.606 -25.4731 520.094 GPRESSURE: 44609000 -452.148 -108.74 521.168 59.7988 -134.357 96.0528 143.657 -148.857 421.211 PRESSAVG: 44609000 80.7843 92.7658 49.0056 92.7658 -137.248 21.111 49.0056 21.111 5.59417 GPRESSAVG: 44609000 81.4854 92.4493 48.9286 92.4707 -137.899 21.2808 47.1035 19.423 5.12083 TIMING: 44609000 CPU: 31181.6, 0.00840098/step Wall: 31181.6, 0.00840098/step, 12.5805 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44609000 1827.7129 10379.0084 6811.6741 85.6417 -67850.1658 -580.2796 0.0000 0.0000 21819.5754 -27506.8329 308.3434 -49326.4083 -27336.7328 309.6880 -90.3084 -55.0983 311364.9757 -16.9565 -17.0977 PRESSURE: 44609500 285.401 -135.594 -104.012 -135.594 722.914 -12.6751 -104.012 -12.6751 299.251 GPRESSURE: 44609500 128.901 -173.204 -76.9352 -66.2408 876.357 -236.18 -111.464 148.65 311.309 PRESSAVG: 44609500 128.367 67.1963 42.5986 67.1963 -91.3355 34.377 42.5986 34.377 16.4132 GPRESSAVG: 44609500 129.221 68.4113 40.8339 67.0894 -91.6132 34.8469 44.6344 34.8091 17.0083 TIMING: 44609500 CPU: 31185.8, 0.00839201/step Wall: 31185.8, 0.00839201/step, 12.5659 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44609500 1843.3839 10365.1195 6829.9147 83.3094 -68151.5224 -378.2098 0.0000 0.0000 21742.0628 -27665.9419 307.2481 -49408.0047 -27495.6930 308.5175 435.8550 438.8558 311523.6553 17.8149 18.2055 LDB: ============= START OF LOAD BALANCING ============== 31191.4 LDB: ============== END OF LOAD BALANCING =============== 31191.4 LDB: =============== DONE WITH MIGRATION ================ 31191.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31191.7 LDB: Largest compute 754 load 0.041950 is 14.1% of average load 0.298411 LDB: Average compute 0.010214 is 3.4% of average load 0.298411 LDB: TIME 31191.7 LOAD: AVG 0.298411 MAX 0.328837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31191.7 LOAD: AVG 0.298411 MAX 0.328837 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31191.7 LOAD: AVG 0.298411 MAX 0.314767 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31191.7 LDB: =============== DONE WITH MIGRATION ================ 31191.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44610000 WRITING COORDINATES TO RESTART FILE AT STEP 44610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44610000 -788.806 196.791 180.16 196.791 -115.826 102.907 180.16 102.907 -850.786 GPRESSURE: 44610000 -693.242 90.3376 181.136 127.231 -90.1888 -7.26618 214.649 239.547 -889.034 PRESSAVG: 44610000 -17.8655 -3.26038 -23.3686 -3.26038 -13.868 -6.95205 -23.3686 -6.95205 -6.00312 GPRESSAVG: 44610000 -16.2942 -2.99544 -23.3411 -4.4398 -15.1985 -9.23534 -23.7851 -7.53401 -7.47655 TIMING: 44610000 CPU: 31190, 0.00849411/step Wall: 31190, 0.00849411/step, 12.7176 hours remaining, 3845.406250 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: 44610000 1862.2112 10327.5530 6851.9541 94.6328 -67865.5247 -695.7650 0.0000 0.0000 21991.4255 -27433.5130 310.7719 -49424.9385 -27251.2859 308.7458 -585.1392 -557.4883 312018.3025 -12.5789 -12.9897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44610000 PRESSURE: 44610500 -78.6421 603.971 -33.625 603.971 342.004 171.681 -33.625 171.681 294.678 GPRESSURE: 44610500 -81.0587 483.436 -72.991 398.974 323.936 64.9665 -257.721 -5.68162 342.889 PRESSAVG: 44610500 45.1275 13.085 -28.3411 13.085 -85.5525 18.2604 -28.3411 18.2604 -0.798581 GPRESSAVG: 44610500 46.2941 16.0796 -27.5746 14.5237 -85.9198 17.1443 -27.4972 18.7689 -0.607845 TIMING: 44610500 CPU: 31194.2, 0.0084685/step Wall: 31194.2, 0.0084685/step, 12.678 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44610500 1873.8674 10425.9121 6862.8489 93.4976 -67882.8981 -637.6842 0.0000 0.0000 21881.9613 -27382.4951 309.2250 -49264.4564 -27209.7122 309.5541 186.0133 195.2555 310563.3395 -13.7412 -13.4112 PRESSURE: 44611000 -24.1842 304.823 387.372 304.823 329.896 -11.4988 387.372 -11.4988 -115.944 GPRESSURE: 44611000 71.6758 187.661 497.049 416.781 121.438 33.4284 394.364 -66.2676 30.1135 PRESSAVG: 44611000 -20.3806 10.7649 -19.0199 10.7649 -44.9893 -0.885468 -19.0199 -0.885468 -18.0477 GPRESSAVG: 44611000 -22.2541 8.23191 -17.105 10.0072 -44.1495 0.644542 -18.9032 -3.15476 -18.5599 TIMING: 44611000 CPU: 31198.4, 0.00842151/step Wall: 31198.4, 0.00842151/step, 12.6065 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44611000 1834.1066 10376.6261 6865.7352 84.2230 -67940.1919 -537.9623 0.0000 0.0000 22011.7801 -27305.6831 311.0596 -49317.4632 -27121.4539 309.9235 63.2560 74.4092 310962.0922 -27.8059 -28.3212 PRESSURE: 44611500 -304.127 149.101 166.843 149.101 456.722 -83.4623 166.843 -83.4623 -259.855 GPRESSURE: 44611500 -35.6261 278.169 224.15 129.612 213.881 9.05551 123.376 40.8004 -187.674 PRESSAVG: 44611500 -30.1053 79.5924 -22.9133 79.5924 13.7344 9.94282 -22.9133 9.94282 11.7428 GPRESSAVG: 44611500 -28.9044 80.2323 -21.7142 81.5342 12.8452 9.45547 -21.7769 8.75792 9.94316 TIMING: 44611500 CPU: 31202.7, 0.00843146/step Wall: 31202.7, 0.00843146/step, 12.6203 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44611500 1887.6776 10340.7651 6768.5066 76.6273 -67808.8942 -626.0522 0.0000 0.0000 21960.1156 -27401.2543 310.3295 -49361.3699 -27225.9891 310.2170 -35.7534 -3.1396 312228.8127 -1.5427 -2.0387 LDB: ============= START OF LOAD BALANCING ============== 31204.9 LDB: ============== END OF LOAD BALANCING =============== 31204.9 LDB: =============== DONE WITH MIGRATION ================ 31204.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31205.2 LDB: Largest compute 2937 load 0.040548 is 13.7% of average load 0.296557 LDB: Average compute 0.010171 is 3.4% of average load 0.296557 LDB: TIME 31205.2 LOAD: AVG 0.296557 MAX 0.31637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31205.2 LOAD: AVG 0.296557 MAX 0.31637 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31205.2 LOAD: AVG 0.296557 MAX 0.312644 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31205.2 LDB: =============== DONE WITH MIGRATION ================ 31205.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44612000 -166.295 46.5003 -250.31 46.5003 80.5021 219.126 -250.31 219.126 -425.19 GPRESSURE: 44612000 -173.352 -10.6854 -164.707 33.5132 88.0908 264.82 -300.707 215.964 -421.443 PRESSAVG: 44612000 14.4538 54.9259 -38.2876 54.9259 -10.8255 23.3816 -38.2876 23.3816 37.584 GPRESSAVG: 44612000 13.7655 54.1361 -38.9679 55.9701 -10.2688 23.5334 -37.7514 24.2357 38.4013 TIMING: 44612000 CPU: 31206.9, 0.00839108/step Wall: 31206.9, 0.00839108/step, 12.5586 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44612000 1891.2560 10328.2963 6767.0522 83.8590 -67695.1794 -470.4605 0.0000 0.0000 21793.0593 -27302.1170 307.9687 -49095.1764 -27132.5655 310.3621 -170.3274 -168.9012 312196.1824 13.7374 13.9660 PRESSURE: 44612500 292.423 341.998 -168.217 341.998 -147.007 203.545 -168.217 203.545 -153.93 GPRESSURE: 44612500 251.164 215.239 -100.012 416.562 -108.078 188.022 -234.512 -16.2023 -126.012 PRESSAVG: 44612500 -51.6504 108.738 0.249571 108.738 -0.875309 68.431 0.249571 68.431 -28.1244 GPRESSAVG: 44612500 -50.1173 107.494 -0.463579 107.292 2.50465 68.6082 0.12746 66.9503 -28.1214 TIMING: 44612500 CPU: 31211, 0.00837126/step Wall: 31211, 0.00837126/step, 12.5278 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44612500 1834.8195 10376.7219 6766.2360 97.3680 -67594.8158 -799.2612 0.0000 0.0000 21783.8165 -27535.1151 307.8381 -49318.9316 -27360.9622 308.5411 -2.8380 5.6915 312025.2475 -26.8834 -25.2447 PRESSURE: 44613000 380.949 147.794 -335.908 147.794 -640.455 -203.98 -335.908 -203.98 135.382 GPRESSURE: 44613000 391.149 41.7012 -190.862 224.03 -552.961 -300.474 -316.388 -298.839 95.9092 PRESSAVG: 44613000 46.6608 91.6922 72.6449 91.6922 -56.4654 -1.78777 72.6449 -1.78777 -11.0339 GPRESSAVG: 44613000 45.5803 91.6306 73.0505 89.0504 -56.5741 -2.76553 71.6546 -2.31905 -11.008 TIMING: 44613000 CPU: 31215.2, 0.00841906/step Wall: 31215.2, 0.00841905/step, 12.5982 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44613000 1867.2899 10421.7187 6821.1434 85.3301 -67844.6053 -495.6151 0.0000 0.0000 21713.4758 -27431.2625 306.8441 -49144.7383 -27261.6913 307.9289 -41.3749 -21.9674 311950.2029 -6.9462 -7.3339 LDB: ============= START OF LOAD BALANCING ============== 31218.3 LDB: ============== END OF LOAD BALANCING =============== 31218.3 LDB: =============== DONE WITH MIGRATION ================ 31218.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31218.7 LDB: Largest compute 754 load 0.040227 is 13.5% of average load 0.297215 LDB: Average compute 0.010248 is 3.4% of average load 0.297215 LDB: TIME 31218.7 LOAD: AVG 0.297215 MAX 0.323626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31218.7 LOAD: AVG 0.297215 MAX 0.323626 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31218.7 LOAD: AVG 0.297215 MAX 0.313284 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31218.7 LDB: =============== DONE WITH MIGRATION ================ 31218.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44613500 8.55572 119.585 -278.841 119.585 473.541 544.212 -278.841 544.212 693.772 GPRESSURE: 44613500 19.6203 43.6578 -119.984 33.7141 501.282 645.403 -54.206 329.324 690.25 PRESSAVG: 44613500 27.8352 -17.5304 -25.9223 -17.5304 -25.457 -50.5048 -25.9223 -50.5048 2.31578 GPRESSAVG: 44613500 28.064 -18.6456 -25.2231 -18.0925 -26.9033 -50.0065 -26.2546 -47.8893 1.22445 TIMING: 44613500 CPU: 31219.4, 0.00839837/step Wall: 31219.4, 0.00839837/step, 12.5661 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44613500 1851.6718 10400.3329 6777.2367 80.7812 -67982.7489 -494.3961 0.0000 0.0000 21843.1576 -27523.9648 308.6767 -49367.1225 -27354.8984 309.5504 391.9564 403.7173 309680.1243 1.5646 0.7950 PRESSURE: 44614000 180.816 -50.9475 112.565 -50.9475 139.658 96.013 112.565 96.013 461.905 GPRESSURE: 44614000 203.873 -180.025 114.451 -19.0452 163.279 6.22599 153.89 166.89 480.853 PRESSAVG: 44614000 -15.0835 -13.3424 43.1542 -13.3424 -27.5499 -19.9432 43.1542 -19.9432 10.9697 GPRESSAVG: 44614000 -15.5971 -12.1156 41.614 -11.8225 -27.4275 -18.3528 44.0472 -22.2888 9.4697 TIMING: 44614000 CPU: 31223.6, 0.00836249/step Wall: 31223.6, 0.00836249/step, 12.5112 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44614000 1808.2809 10460.4358 6823.1746 92.3791 -67839.7093 -588.8844 0.0000 0.0000 21925.0711 -27319.2524 309.8343 -49244.3234 -27141.7432 309.6655 260.7929 282.6683 311719.4206 -10.5545 -11.1850 PRESSURE: 44614500 375.935 338.953 -112.343 338.953 -6.36934 4.24778 -112.343 4.24778 -187.982 GPRESSURE: 44614500 435.311 317.443 -185.279 223.251 0.935893 5.70003 68.4915 -69.0291 -140.708 PRESSAVG: 44614500 -3.56401 49.7229 6.0407 49.7229 13.1041 20.3722 6.0407 20.3722 -12.9498 GPRESSAVG: 44614500 -3.16239 51.8834 7.54581 48.0202 12.7038 19.8558 4.58387 17.9478 -14.081 TIMING: 44614500 CPU: 31227.8, 0.00835238/step Wall: 31227.8, 0.00835238/step, 12.4949 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44614500 1860.3735 10298.8463 6852.6624 90.2720 -67791.6091 -615.6787 0.0000 0.0000 22049.0181 -27256.1156 311.5858 -49305.1336 -27081.0329 310.3691 60.5280 98.5130 311494.8050 -1.1366 -1.5132 LDB: ============= START OF LOAD BALANCING ============== 31231.7 LDB: ============== END OF LOAD BALANCING =============== 31231.7 LDB: =============== DONE WITH MIGRATION ================ 31231.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31232 LDB: Largest compute 952 load 0.038651 is 13.0% of average load 0.296253 LDB: Average compute 0.010198 is 3.4% of average load 0.296253 LDB: TIME 31232 LOAD: AVG 0.296253 MAX 0.329232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31232 LOAD: AVG 0.296253 MAX 0.329232 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31232 LOAD: AVG 0.296253 MAX 0.312371 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31232 LDB: =============== DONE WITH MIGRATION ================ 31232 Info: useSync: 1 useProxySync: 0 PRESSURE: 44615000 -103.022 59.3325 -269.799 59.3325 66.7832 -147.214 -269.799 -147.214 71.9411 GPRESSURE: 44615000 -89.1221 105.795 -243.623 70.5595 109.344 -103.249 -306.328 -84.426 -12.5254 PRESSAVG: 44615000 -25.9832 62.1487 32.2613 62.1487 14.875 -29.6133 32.2613 -29.6133 -35.1247 GPRESSAVG: 44615000 -27.2802 61.7675 31.6062 62.4365 15.4277 -30.2826 33.985 -26.1073 -34.3401 TIMING: 44615000 CPU: 31232, 0.00837009/step Wall: 31232, 0.00837009/step, 12.5203 hours remaining, 3845.406250 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: 44615000 1810.9734 10431.9213 6799.1298 78.6141 -67899.5796 -503.4220 0.0000 0.0000 21915.4026 -27366.9604 309.6976 -49282.3630 -27193.3404 310.2831 11.9007 2.5656 310732.6932 -15.4110 -15.3975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44615000 WRITING COORDINATES TO DCD FILE AT STEP 44615000 WRITING COORDINATES TO RESTART FILE AT STEP 44615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44615500 426.84 -11.7717 191.489 -11.7717 -296.527 49.0936 191.489 49.0936 -117.368 GPRESSURE: 44615500 342.31 17.2144 275.075 -119.608 -95.4556 -23.1237 195.531 -96.614 -142.05 PRESSAVG: 44615500 -16.7863 57.8134 21.0844 57.8134 22.7897 -22.9298 21.0844 -22.9298 -2.3282 GPRESSAVG: 44615500 -15.4584 57.0198 20.9885 57.4337 22.2951 -23.2441 20.6418 -22.3124 -3.59648 TIMING: 44615500 CPU: 31236.2, 0.008379/step Wall: 31236.2, 0.00837899/step, 12.5324 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44615500 1831.8599 10452.2764 6825.7029 89.5168 -67570.6694 -879.1899 0.0000 0.0000 21877.7275 -27372.7758 309.1652 -49250.5032 -27206.1607 310.2769 4.3152 34.9346 309242.5366 1.2251 1.0801 PRESSURE: 44616000 1.10154 11.4844 -35.2972 11.4844 204.306 100.295 -35.2972 100.295 -625.498 GPRESSURE: 44616000 -40.8612 123.282 -48.7904 -98.9077 329.557 6.08523 112.253 67.3559 -674.503 PRESSAVG: 44616000 61.7983 44.0353 47.4855 44.0353 -39.3445 -16.7651 47.4855 -16.7651 -4.72446 GPRESSAVG: 44616000 63.2929 46.2137 47.7317 44.7565 -37.2691 -15.1927 50.3845 -18.3973 -5.26439 TIMING: 44616000 CPU: 31240.4, 0.00838867/step Wall: 31240.4, 0.00838867/step, 12.5457 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44616000 1857.0564 10322.3542 6823.4134 81.4928 -67828.0921 -731.0213 0.0000 0.0000 22057.4326 -27417.3640 311.7047 -49474.7966 -27249.3117 310.1742 -140.0300 -128.6023 310763.1142 5.9098 6.9198 LDB: ============= START OF LOAD BALANCING ============== 31245.1 LDB: ============== END OF LOAD BALANCING =============== 31245.1 LDB: =============== DONE WITH MIGRATION ================ 31245.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31245.4 LDB: Largest compute 2945 load 0.038466 is 13.0% of average load 0.296132 LDB: Average compute 0.010164 is 3.4% of average load 0.296132 LDB: TIME 31245.4 LOAD: AVG 0.296132 MAX 0.322366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31245.4 LOAD: AVG 0.296132 MAX 0.322366 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31245.5 LOAD: AVG 0.296132 MAX 0.312299 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31245.5 LDB: =============== DONE WITH MIGRATION ================ 31245.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44616500 -0.579931 -174.935 140.114 -174.935 -269.585 -330.685 140.114 -330.685 -428.404 GPRESSURE: 44616500 -57.1754 -154.007 24.6944 -151.816 -219.013 -249.983 66.29 -333.771 -294.813 PRESSAVG: 44616500 -10.1089 7.78142 45.9098 7.78142 -15.8911 -21.2924 45.9098 -21.2924 8.55307 GPRESSAVG: 44616500 -10.7764 6.34114 46.9263 6.21303 -16.7013 -21.3955 44.8786 -20.49 9.61796 TIMING: 44616500 CPU: 31244.6, 0.00837674/step Wall: 31244.6, 0.00837674/step, 12.5267 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44616500 1912.9103 10407.7906 6844.2293 74.1006 -67683.1175 -586.5208 0.0000 0.0000 22143.9191 -26886.6884 312.9269 -49030.6075 -26712.4330 311.0475 -232.8565 -190.3338 312285.5164 -5.8157 -5.9533 PRESSURE: 44617000 -98.5114 23.1201 207.426 23.1201 -111.004 191.999 207.426 191.999 430.365 GPRESSURE: 44617000 -180.742 -44.6184 130.739 151.946 -92.2534 292.781 153.447 192.889 489.419 PRESSAVG: 44617000 -32.064 48.8715 37.5494 48.8715 -13.4958 74.8766 37.5494 74.8766 -8.06606 GPRESSAVG: 44617000 -31.7011 48.1692 38.7152 49.5136 -13.255 75.1343 37.3532 73.6682 -6.31198 TIMING: 44617000 CPU: 31248.7, 0.00834468/step Wall: 31248.7, 0.00834469/step, 12.4776 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44617000 1825.9714 10413.7538 6905.0888 90.6252 -67626.1069 -665.9477 0.0000 0.0000 21834.0893 -27222.5261 308.5485 -49056.6154 -27057.3034 311.5729 73.6165 72.1410 311738.9750 -17.8753 -17.0894 PRESSURE: 44617500 -193.029 32.8346 217.878 32.8346 -376.664 -78.4057 217.878 -78.4057 502.324 GPRESSURE: 44617500 -180.563 74.7203 276.53 74.6998 -371.075 -148.338 138.407 39.4368 451.006 PRESSAVG: 44617500 -22.1386 27.3558 -27.9572 27.3558 37.6674 10.1317 -27.9572 10.1317 24.8229 GPRESSAVG: 44617500 -22.7394 28.5743 -26.0499 29.7135 38.496 9.87493 -29.5684 12.5901 26.9436 TIMING: 44617500 CPU: 31252.9, 0.00832742/step Wall: 31252.9, 0.00832742/step, 12.4506 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44617500 1832.0803 10318.6251 6790.7793 82.5846 -67726.3533 -629.4385 0.0000 0.0000 22312.1595 -27019.5631 315.3044 -49331.7226 -26845.4753 310.9102 -22.4561 -33.5439 312445.5235 13.4505 14.2334 LDB: ============= START OF LOAD BALANCING ============== 31258.5 LDB: ============== END OF LOAD BALANCING =============== 31258.5 LDB: =============== DONE WITH MIGRATION ================ 31258.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31258.8 LDB: Largest compute 754 load 0.039421 is 13.3% of average load 0.296899 LDB: Average compute 0.010209 is 3.4% of average load 0.296899 LDB: TIME 31258.8 LOAD: AVG 0.296899 MAX 0.320855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31258.8 LOAD: AVG 0.296899 MAX 0.320855 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31258.8 LOAD: AVG 0.296899 MAX 0.312912 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31258.8 LDB: =============== DONE WITH MIGRATION ================ 31258.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44618000 517.426 -95.9701 181.646 -95.9701 33.9492 -140.886 181.646 -140.886 391.048 GPRESSURE: 44618000 339.152 -83.0472 -55.988 -217.114 231.269 -177.272 185.896 -206.909 364.339 PRESSAVG: 44618000 -28.3816 81.7835 28.4326 81.7835 73.8125 -5.74769 28.4326 -5.74769 19.3033 GPRESSAVG: 44618000 -26.6325 80.7953 28.4884 79.232 71.7514 -5.34059 28.0807 -7.58897 17.9082 TIMING: 44618000 CPU: 31257.1, 0.00836409/step Wall: 31257.1, 0.0083641/step, 12.5043 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44618000 1868.9961 10310.4322 6876.7536 90.7934 -67758.5600 -571.5694 0.0000 0.0000 22156.0123 -27027.1418 313.0978 -49183.1541 -26856.3042 312.1505 314.1412 311.5866 310463.4411 21.5781 21.0090 PRESSURE: 44618500 68.4812 190.4 261.043 190.4 -358.313 -440.704 261.043 -440.704 -213.45 GPRESSURE: 44618500 38.6813 176.718 283.069 145.508 -372.597 -532.296 281.495 -222.34 -173.479 PRESSAVG: 44618500 -0.530731 69.3508 60.3972 69.3508 -36.8429 21.1137 60.3972 21.1137 7.79265 GPRESSAVG: 44618500 0.0423461 69.8052 58.6423 67.5204 -35.9875 20.4854 60.0841 20.8579 7.96165 TIMING: 44618500 CPU: 31261.3, 0.0083405/step Wall: 31261.3, 0.0083405/step, 12.4679 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44618500 1962.2715 10387.0165 6876.8122 89.3862 -67850.4192 -657.9617 0.0000 0.0000 21989.1956 -27203.6989 310.7404 -49192.8946 -27031.9700 312.0414 -167.7607 -169.1317 310888.8361 -9.8603 -9.3278 PRESSURE: 44619000 68.6582 -563.253 41.9769 -563.253 -38.6023 363.662 41.9769 363.662 446.803 GPRESSURE: 44619000 -10.2884 -344.26 36.8683 -248.355 49.2915 175.936 35.9894 226.095 416.003 PRESSAVG: 44619000 6.34323 -22.1157 11.5463 -22.1157 39.4503 -4.78421 11.5463 -4.78421 9.70872 GPRESSAVG: 44619000 5.06421 -20.6195 12.1912 -17.7174 39.3818 -3.47393 14.811 -3.94087 10.5855 TIMING: 44619000 CPU: 31265.4, 0.0083641/step Wall: 31265.4, 0.0083641/step, 12.502 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44619000 1835.4715 10529.6053 6849.9395 85.6428 -67944.1488 -548.6524 0.0000 0.0000 22142.1835 -27049.9587 312.9024 -49192.1422 -26871.8318 310.3812 158.9530 151.6686 311688.8272 18.5008 18.3438 PRESSURE: 44619500 -278.138 297.479 71.372 297.479 -403.973 -72.968 71.372 -72.968 -12.0878 GPRESSURE: 44619500 -217.367 114.49 -136.027 227 -438.328 -9.11827 -88.6768 -66.5239 20.1747 PRESSAVG: 44619500 -4.70326 37.5557 18.1599 37.5557 43.9402 11.6739 18.1599 11.6739 25.8789 GPRESSAVG: 44619500 -5.40943 38.4156 17.0139 37.086 45.146 11.0792 17.2355 10.929 25.3504 TIMING: 44619500 CPU: 31269.6, 0.0083599/step Wall: 31269.6, 0.0083599/step, 12.4946 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44619500 1820.9072 10364.2960 6856.9732 84.6203 -67733.0288 -744.2854 0.0000 0.0000 21993.6791 -27356.8384 310.8038 -49350.5175 -27169.3466 310.8041 -231.3995 -211.8404 310985.9986 21.7053 21.6957 LDB: ============= START OF LOAD BALANCING ============== 31271.8 LDB: ============== END OF LOAD BALANCING =============== 31271.8 LDB: =============== DONE WITH MIGRATION ================ 31271.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31272.2 LDB: Largest compute 128 load 0.041023 is 13.8% of average load 0.296279 LDB: Average compute 0.010207 is 3.4% of average load 0.296279 LDB: TIME 31272.2 LOAD: AVG 0.296279 MAX 0.321321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31272.2 LOAD: AVG 0.296279 MAX 0.321321 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31272.2 LOAD: AVG 0.296279 MAX 0.311414 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31272.2 LDB: =============== DONE WITH MIGRATION ================ 31272.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44620000 WRITING COORDINATES TO RESTART FILE AT STEP 44620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44620000 -276.554 122.289 5.21577 122.289 66.2164 25.4555 5.21577 25.4555 -303.471 GPRESSURE: 44620000 -203.433 167.187 -45.1639 23.1738 165.616 97.1073 155.606 173.721 -419.719 PRESSAVG: 44620000 31.9451 23.7462 16.4952 23.7462 -29.3593 5.91726 16.4952 5.91726 35.8349 GPRESSAVG: 44620000 32.3079 23.4184 18.2035 24.9868 -29.3838 7.07221 17.4111 4.84472 35.5433 TIMING: 44620000 CPU: 31274, 0.00872393/step Wall: 31274, 0.00872393/step, 13.0374 hours remaining, 3845.406250 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: 44620000 1862.2375 10383.3594 6879.3692 90.2128 -68043.9568 -455.2373 0.0000 0.0000 21670.7791 -27613.2362 306.2407 -49284.0154 -27446.7177 309.8433 -171.2695 -152.5121 311283.2651 12.8069 12.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44620000 PRESSURE: 44620500 132.718 17.9414 -536.201 17.9414 49.6766 -72.5542 -536.201 -72.5542 -107.567 GPRESSURE: 44620500 113.718 210.562 -320.284 28.3369 70.3705 99.8963 -609.826 -259.726 -21.7531 PRESSAVG: 44620500 -43.0234 40.976 -44.0192 40.976 13.6853 66.772 -44.0192 66.772 23.9246 GPRESSAVG: 44620500 -43.093 42.201 -44.1177 42.6787 14.444 68.8002 -44.9017 68.8851 24.4397 TIMING: 44620500 CPU: 31278.2, 0.00838783/step Wall: 31278.2, 0.00838783/step, 12.534 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44620500 1837.1597 10159.7485 6837.8299 82.4865 -67581.3394 -685.6950 0.0000 0.0000 21806.7494 -27543.0604 308.1622 -49349.8098 -27366.7268 309.2568 24.9424 54.1119 311148.9910 -1.8045 -1.4031 PRESSURE: 44621000 -218.446 85.907 -91.0619 85.907 -860.902 64.5606 -91.0619 64.5606 -81.2898 GPRESSURE: 44621000 -292.377 22.0048 56.9451 14.4477 -702.174 -3.31156 -177.266 56.5818 -133.753 PRESSAVG: 44621000 -37.4991 17.9048 -7.23739 17.9048 -8.61782 71.3298 -7.23739 71.3298 15.738 GPRESSAVG: 44621000 -36.3812 16.1707 -6.87696 19.2692 -8.18575 70.3893 -8.93171 71.01 16.0542 TIMING: 44621000 CPU: 31282.4, 0.0084555/step Wall: 31282.4, 0.0084555/step, 12.6339 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44621000 1831.7863 10428.2625 6836.6325 83.7579 -67627.1567 -657.5631 0.0000 0.0000 21937.1400 -27167.1406 310.0048 -49104.2806 -26999.3266 309.9408 -386.8794 -376.1013 313173.3734 -10.1263 -9.5043 LDB: ============= START OF LOAD BALANCING ============== 31285.5 LDB: ============== END OF LOAD BALANCING =============== 31285.5 LDB: =============== DONE WITH MIGRATION ================ 31285.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31285.8 LDB: Largest compute 754 load 0.039271 is 13.2% of average load 0.296897 LDB: Average compute 0.010184 is 3.4% of average load 0.296897 LDB: TIME 31285.8 LOAD: AVG 0.296897 MAX 0.326264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31285.8 LOAD: AVG 0.296897 MAX 0.326264 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31285.8 LOAD: AVG 0.296897 MAX 0.312783 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31285.8 LDB: =============== DONE WITH MIGRATION ================ 31285.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44621500 -175.764 -347.542 11.0468 -347.542 -921.919 22.5324 11.0468 22.5324 -42.8024 GPRESSURE: 44621500 -215.012 -379.688 106.107 -249.217 -901.185 114.358 144.773 24.6438 15.5032 PRESSAVG: 44621500 10.982 -64.67 12.6082 -64.67 -35.7698 35.3428 12.6082 35.3428 -2.13218 GPRESSAVG: 44621500 10.3281 -64.6425 10.4009 -64.7948 -33.6929 34.2653 11.9525 35.8126 -0.119257 TIMING: 44621500 CPU: 31286.6, 0.00838382/step Wall: 31286.6, 0.00838382/step, 12.5257 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44621500 1866.2400 10483.5038 6806.8981 85.1797 -67654.4807 -801.5863 0.0000 0.0000 21764.4726 -27449.7728 307.5648 -49214.2454 -27280.9297 310.8740 -380.1617 -366.8979 311846.1089 -8.9733 -7.8280 PRESSURE: 44622000 -90.4396 -38.9009 -76.2047 -38.9009 114.482 2.27007 -76.2047 2.27007 354.488 GPRESSURE: 44622000 -24.3086 -11.6817 -181.071 -245.831 24.4244 218.058 -285.897 -64.5986 356.933 PRESSAVG: 44622000 -9.07215 -39.3308 -21.3764 -39.3308 -16.8976 -6.43587 -21.3764 -6.43587 -0.759459 GPRESSAVG: 44622000 -9.79198 -36.7286 -20.5823 -38.0509 -17.2829 -7.36069 -20.768 -6.87544 -0.394558 TIMING: 44622000 CPU: 31290.8, 0.00838223/step Wall: 31290.8, 0.00838223/step, 12.5221 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44622000 1882.4865 10239.0123 6809.1411 72.8449 -67720.5222 -648.1969 0.0000 0.0000 21849.2657 -27515.9686 308.7630 -49365.2343 -27353.9676 309.6300 126.1769 119.0161 312094.0585 -8.9097 -9.1565 PRESSURE: 44622500 67.6861 74.1932 -200.317 74.1932 -155.669 195.836 -200.317 195.836 499.157 GPRESSURE: 44622500 58.3894 141.258 -115.186 48.1674 -62.7653 188.616 -191.853 101.632 467.559 PRESSAVG: 44622500 75.611 29.9554 -18.1191 29.9554 -46.7771 84.5271 -18.1191 84.5271 26.1335 GPRESSAVG: 44622500 74.2069 29.8393 -20.0511 30.874 -45.6054 85.1741 -16.9496 84.9167 25.4751 TIMING: 44622500 CPU: 31295, 0.00844629/step Wall: 31295, 0.00844629/step, 12.6167 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44622500 1806.3627 10334.6217 6866.2377 79.4319 -67762.6833 -554.8505 0.0000 0.0000 21985.1289 -27245.7508 310.6830 -49230.8797 -27068.4348 310.0508 137.0581 154.3943 312123.4916 18.3225 18.0256 LDB: ============= START OF LOAD BALANCING ============== 31298.9 LDB: ============== END OF LOAD BALANCING =============== 31298.9 LDB: =============== DONE WITH MIGRATION ================ 31298.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31299.2 LDB: Largest compute 2942 load 0.040018 is 13.5% of average load 0.297146 LDB: Average compute 0.010205 is 3.4% of average load 0.297146 LDB: TIME 31299.3 LOAD: AVG 0.297146 MAX 0.321855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31299.3 LOAD: AVG 0.297146 MAX 0.321855 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31299.3 LOAD: AVG 0.297146 MAX 0.313237 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31299.3 LDB: =============== DONE WITH MIGRATION ================ 31299.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44623000 95.8125 -275.523 -211.113 -275.523 -598.868 -58.4058 -211.113 -58.4058 -344.434 GPRESSURE: 44623000 1.05344 -128.402 -270.086 -68.1252 -434.274 -306.748 -79.4411 42.8257 -300.995 PRESSAVG: 44623000 51.7548 43.3306 -53.4538 43.3306 -35.4146 19.5162 -53.4538 19.5162 25.8084 GPRESSAVG: 44623000 52.9249 43.5363 -54.1406 43.1773 -36.177 19.8579 -53.172 17.155 25.8297 TIMING: 44623000 CPU: 31299.2, 0.00839397/step Wall: 31299.2, 0.00839397/step, 12.5373 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44623000 1863.9234 10360.5642 6916.6959 86.2963 -67679.7506 -719.5147 0.0000 0.0000 22208.6274 -26963.1581 313.8413 -49171.7855 -26792.0392 311.2355 -282.4965 -244.7387 311029.7755 14.0495 14.1925 PRESSURE: 44623500 -111.945 -116.518 -149.477 -116.518 -373.663 31.8155 -149.477 31.8155 226.374 GPRESSURE: 44623500 -232.726 -242.535 -56.0198 158.847 -294.376 -22.9423 10.0952 -32.4244 263.254 PRESSAVG: 44623500 -42.9343 -32.2179 -50.6521 -32.2179 -4.58405 13.4716 -50.6521 13.4716 27.713 GPRESSAVG: 44623500 -44.3876 -32.1078 -50.9327 -35.415 -4.4093 11.9707 -50.8076 14.3745 27.4799 TIMING: 44623500 CPU: 31303.4, 0.00841058/step Wall: 31303.4, 0.00841058/step, 12.561 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44623500 1887.7152 10446.8498 6837.4014 75.1719 -67812.1267 -557.4745 0.0000 0.0000 21803.8663 -27318.5964 308.1214 -49122.4628 -27147.5221 310.5023 -86.4114 -87.9493 312448.2094 -6.6018 -7.1057 PRESSURE: 44624000 573.943 -3.37025 -281.835 -3.37025 474.913 -135.861 -281.835 -135.861 76.6286 GPRESSURE: 44624000 742.014 73.6259 -283.64 -77.1617 329.192 -31.5779 -455.353 -68.5205 137.916 PRESSAVG: 44624000 -6.31473 18.0395 -22.9919 18.0395 33.6861 57.9047 -22.9919 57.9047 -5.79007 GPRESSAVG: 44624000 -7.52669 15.0524 -23.3393 19.0106 33.5264 57.3367 -24.7264 57.0567 -6.08268 TIMING: 44624000 CPU: 31307.6, 0.0084299/step Wall: 31307.6, 0.0084299/step, 12.5886 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44624000 1847.2414 10353.2578 6862.5725 81.8757 -68184.3201 -465.7057 0.0000 0.0000 22095.8086 -27409.2698 312.2470 -49505.0784 -27233.4640 309.1909 375.1615 403.0405 310591.8997 7.1938 6.6390 LDB: ============= START OF LOAD BALANCING ============== 31312.4 LDB: ============== END OF LOAD BALANCING =============== 31312.4 LDB: =============== DONE WITH MIGRATION ================ 31312.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31312.7 LDB: Largest compute 952 load 0.041696 is 14.1% of average load 0.296660 LDB: Average compute 0.010186 is 3.4% of average load 0.296660 LDB: TIME 31312.7 LOAD: AVG 0.29666 MAX 0.32537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31312.7 LOAD: AVG 0.29666 MAX 0.32537 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31312.7 LOAD: AVG 0.29666 MAX 0.312868 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31312.7 LDB: =============== DONE WITH MIGRATION ================ 31312.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44624500 -272.679 330.754 102.999 330.754 -643.251 12.8582 102.999 12.8582 -245.351 GPRESSURE: 44624500 -197.921 144.938 149.719 316.5 -378.729 -40.7959 -19.8158 47.6506 -530.661 PRESSAVG: 44624500 -14.8264 86.4244 -67.6115 86.4244 14.3851 40.2794 -67.6115 40.2794 18.2561 GPRESSAVG: 44624500 -14.0475 83.6366 -66.9636 87.6639 13.9176 42.4773 -68.6843 41.2101 18.2804 TIMING: 44624500 CPU: 31311.8, 0.00839677/step Wall: 31311.8, 0.00839677/step, 12.538 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44624500 1925.5140 10235.5394 6917.4024 81.6697 -68173.6357 -464.5070 0.0000 0.0000 21930.4479 -27547.5693 309.9102 -49478.0172 -27365.2900 309.2334 -387.0935 -369.1035 311391.5162 5.9383 6.0502 WRITING COORDINATES TO DCD FILE AT STEP 44625000 WRITING COORDINATES TO RESTART FILE AT STEP 44625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44625000 252.316 -79.9728 -231.912 -79.9728 115.324 -241.179 -231.912 -241.179 939.731 GPRESSURE: 44625000 145.301 -71.2861 -98.4899 59.6854 239.264 -242.911 -177.4 -24.3053 957.143 PRESSAVG: 44625000 16.8301 61.3617 24.9973 61.3617 48.4167 -24.9875 24.9973 -24.9875 -11.193 GPRESSAVG: 44625000 13.7237 61.6944 25.3947 60.3041 47.401 -26.0003 25.3644 -24.6226 -11.5314 TIMING: 44625000 CPU: 31316, 0.00837334/step Wall: 31316, 0.00837334/step, 12.5019 hours remaining, 3845.406250 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: 44625000 1860.7741 10399.0345 6899.9542 75.0611 -68397.9663 -214.4315 0.0000 0.0000 22001.0335 -27376.5404 310.9077 -49377.5739 -27214.6455 309.1856 435.7905 447.2360 311376.0403 18.0180 16.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44625000 PRESSURE: 44625500 575.18 -58.911 176.371 -58.911 961.936 104.021 176.371 104.021 368.982 GPRESSURE: 44625500 696.904 -86.3161 270.877 -59.5041 839.752 59.6842 29.5354 81.2257 469.695 PRESSAVG: 44625500 22.3211 11.5776 -7.01481 11.5776 27.2418 -30.8532 -7.01481 -30.8532 -30.7936 GPRESSAVG: 44625500 23.6701 11.3871 -7.97683 10.0154 25.1007 -31.0741 -7.55593 -31.6247 -29.8864 TIMING: 44625500 CPU: 31320.3, 0.008542/step Wall: 31320.3, 0.008542/step, 12.7525 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44625500 1819.9478 10295.4793 6818.3639 79.4400 -68171.0904 -377.0137 0.0000 0.0000 21937.8119 -27597.0612 310.0143 -49534.8730 -27421.2805 309.6894 635.3657 668.7835 310379.4148 6.2564 6.2948 LDB: ============= START OF LOAD BALANCING ============== 31325.9 LDB: ============== END OF LOAD BALANCING =============== 31325.9 LDB: =============== DONE WITH MIGRATION ================ 31325.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31326.2 LDB: Largest compute 952 load 0.042944 is 14.4% of average load 0.297753 LDB: Average compute 0.010234 is 3.4% of average load 0.297753 LDB: TIME 31326.2 LOAD: AVG 0.297753 MAX 0.323467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31326.2 LOAD: AVG 0.297753 MAX 0.323467 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31326.2 LOAD: AVG 0.297753 MAX 0.313975 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31326.2 LDB: =============== DONE WITH MIGRATION ================ 31326.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44626000 132.306 65.6732 92.1616 65.6732 -452.764 398.611 92.1616 398.611 262.369 GPRESSURE: 44626000 70.1186 105.935 103.595 57.4923 -242.093 276.616 -39.9302 449.751 111.513 PRESSAVG: 44626000 -9.12898 41.3517 -10.3023 41.3517 35.1663 18.6735 -10.3023 18.6735 -9.06623 GPRESSAVG: 44626000 -8.71977 37.6371 -8.85014 42.1069 34.7001 19.0652 -7.99891 18.8827 -9.23489 TIMING: 44626000 CPU: 31324.5, 0.00841603/step Wall: 31324.5, 0.00841603/step, 12.5633 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44626000 1864.7001 10383.4583 6881.4115 82.8080 -67946.9926 -601.8852 0.0000 0.0000 21843.7254 -27492.7744 308.6847 -49336.4998 -27315.4488 310.0223 -19.3630 -20.1539 311265.1621 5.6570 5.5818 PRESSURE: 44626500 101.139 364.448 -129.471 364.448 -914.687 -34.8004 -129.471 -34.8004 72.7351 GPRESSURE: 44626500 -129.746 255.395 -210.43 503.429 -690.895 164.458 -310.858 -220.317 88.2836 PRESSAVG: 44626500 29.332 53.2957 21.4451 53.2957 23.5118 -53.3178 21.4451 -53.3178 20.9822 GPRESSAVG: 44626500 29.8284 52.2835 20.8535 52.3103 24.6958 -55.1557 22.6854 -54.3197 19.6649 TIMING: 44626500 CPU: 31328.7, 0.00840402/step Wall: 31328.7, 0.00840402/step, 12.5442 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44626500 1860.6957 10212.8333 6878.5005 86.1021 -67819.3382 -601.9213 0.0000 0.0000 21741.9409 -27641.1870 307.2463 -49383.1279 -27474.9240 309.5067 -246.9378 -244.1192 310564.4853 24.6087 24.7297 PRESSURE: 44627000 -288.028 -202.389 -1.07489 -202.389 -137.668 -94.7876 -1.07489 -94.7876 -346.101 GPRESSURE: 44627000 -291.13 7.90212 5.29374 -17.3856 -149.751 -125.221 -197.296 89.2613 -304.694 PRESSAVG: 44627000 43.8124 16.0884 -26.7564 16.0884 15.6469 29.3641 -26.7564 29.3641 -25.4143 GPRESSAVG: 44627000 42.1933 14.9247 -27.6214 18.5859 15.9297 29.8602 -26.0641 28.0075 -24.5256 TIMING: 44627000 CPU: 31332.9, 0.00841758/step Wall: 31332.9, 0.00841758/step, 12.5632 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44627000 1912.7370 10326.4157 6847.6993 73.4208 -67700.8714 -751.0631 0.0000 0.0000 21742.8405 -27548.8212 307.2591 -49291.6617 -27379.1562 308.9530 -257.2659 -248.5248 311425.8631 11.3483 11.1991 PRESSURE: 44627500 -639.94 -3.35709 -404.58 -3.35709 -155.593 -247.971 -404.58 -247.971 -86.3911 GPRESSURE: 44627500 -617.914 12.1883 -411.632 89.7269 -142.884 -315.191 -482.693 -207.524 -96.7533 PRESSAVG: 44627500 52.7272 20.1899 -3.16704 20.1899 8.0578 -85.0603 -3.16704 -85.0603 37.613 GPRESSAVG: 44627500 52.2743 22.4524 -2.0223 19.6206 9.33767 -85.4435 -3.97818 -83.6454 35.8774 TIMING: 44627500 CPU: 31337.1, 0.00842902/step Wall: 31337.1, 0.00842902/step, 12.5791 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44627500 1881.8226 10197.6515 6839.5856 82.3705 -67693.9858 -748.2602 0.0000 0.0000 21963.3582 -27477.4575 310.3753 -49440.8157 -27311.9685 308.3673 -293.9748 -285.8505 311262.4687 32.7993 32.4965 LDB: ============= START OF LOAD BALANCING ============== 31339.3 LDB: ============== END OF LOAD BALANCING =============== 31339.3 LDB: =============== DONE WITH MIGRATION ================ 31339.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31339.7 LDB: Largest compute 132 load 0.041510 is 14.0% of average load 0.296250 LDB: Average compute 0.010209 is 3.4% of average load 0.296250 LDB: TIME 31339.7 LOAD: AVG 0.29625 MAX 0.322157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31339.7 LOAD: AVG 0.29625 MAX 0.322157 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31339.7 LOAD: AVG 0.29625 MAX 0.312008 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31339.7 LDB: =============== DONE WITH MIGRATION ================ 31339.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44628000 369.468 208.075 -83.9762 208.075 372.286 -759.188 -83.9762 -759.188 164.944 GPRESSURE: 44628000 450.524 64.4997 80.1159 183.097 425.862 -662.217 -158.519 -555.493 136.906 PRESSAVG: 44628000 6.11589 27.5981 10.5823 27.5981 -53.6179 -64.5589 10.5823 -64.5589 20.6755 GPRESSAVG: 44628000 6.94184 26.7976 11.5237 28.0286 -54.5504 -65.192 12.3186 -65.006 21.6645 TIMING: 44628000 CPU: 31341.3, 0.00840191/step Wall: 31341.3, 0.00840191/step, 12.5375 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44628000 1859.5945 10409.8549 6847.2163 76.2041 -67984.3451 -378.1992 0.0000 0.0000 21730.9746 -27438.6998 307.0914 -49169.6744 -27270.1348 309.0637 302.2326 337.7638 312332.3859 -8.9422 -8.6480 PRESSURE: 44628500 -249.201 272.03 56.0005 272.03 -342.96 -502.861 56.0005 -502.861 173.485 GPRESSURE: 44628500 -262.523 209.461 156.422 241.164 -233.97 -560.973 128.788 -361.885 173.231 PRESSAVG: 44628500 45.3825 35.5856 38.7502 35.5856 -33.8763 -86.6725 38.7502 -86.6725 9.25642 GPRESSAVG: 44628500 45.3241 36.5228 39.7936 33.2029 -33.0716 -86.0478 40.0431 -88.3324 9.4169 TIMING: 44628500 CPU: 31345.5, 0.00840295/step Wall: 31345.5, 0.00840295/step, 12.5379 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44628500 1815.7075 10338.6806 6854.3894 95.3034 -67614.2865 -788.6567 0.0000 0.0000 21885.5461 -27413.3161 309.2757 -49298.8622 -27234.4501 309.1216 -139.5588 -107.7539 311450.1398 6.9209 7.2231 PRESSURE: 44629000 103.315 114.231 -89.5678 114.231 -53.3231 247.41 -89.5678 247.41 72.0519 GPRESSURE: 44629000 112.734 178.638 -197.3 -141.678 46.3859 280.779 -12.7313 99.0508 22.238 PRESSAVG: 44629000 17.6257 13.3357 -30.078 13.3357 -22.1358 -56.6653 -30.078 -56.6653 27.6471 GPRESSAVG: 44629000 18.7543 13.3871 -29.4753 12.5621 -21.3037 -56.6847 -30.9009 -55.7183 28.3978 TIMING: 44629000 CPU: 31349.7, 0.00840509/step Wall: 31349.7, 0.00840509/step, 12.5399 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44629000 1866.3708 10272.1617 6842.3787 90.8763 -67472.7141 -715.1991 0.0000 0.0000 21985.8168 -27130.3088 310.6927 -49116.1256 -26960.2547 310.8127 40.6813 60.4527 311816.7309 7.7123 8.6161 LDB: ============= START OF LOAD BALANCING ============== 31352.8 LDB: ============== END OF LOAD BALANCING =============== 31352.8 LDB: =============== DONE WITH MIGRATION ================ 31352.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31353.1 LDB: Largest compute 134 load 0.043480 is 14.6% of average load 0.297799 LDB: Average compute 0.010239 is 3.4% of average load 0.297799 LDB: TIME 31353.1 LOAD: AVG 0.297799 MAX 0.332192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31353.1 LOAD: AVG 0.297799 MAX 0.332192 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31353.1 LOAD: AVG 0.297799 MAX 0.314045 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31353.1 LDB: =============== DONE WITH MIGRATION ================ 31353.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44629500 446.92 34.694 177.536 34.694 792.141 -179.709 177.536 -179.709 -120.74 GPRESSURE: 44629500 551.324 -5.25844 308.059 135.13 751.074 -47.9701 44.0536 -237.265 -156.02 PRESSAVG: 44629500 112.075 -12.2287 -7.27138 -12.2287 -59.3217 -70.3186 -7.27138 -70.3186 25.3495 GPRESSAVG: 44629500 112.317 -13.1276 -7.77307 -10.6177 -57.8786 -69.152 -7.93434 -69.2638 24.5381 TIMING: 44629500 CPU: 31353.9, 0.00844836/step Wall: 31353.9, 0.00844836/step, 12.6033 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44629500 1884.7609 10416.6293 6856.4327 76.4326 -67952.8765 -451.1516 0.0000 0.0000 22034.1843 -27135.5884 311.3762 -49169.7727 -26960.7355 310.9934 372.7736 382.1259 309294.6908 26.0342 26.3255 WRITING COORDINATES TO DCD FILE AT STEP 44630000 WRITING COORDINATES TO RESTART FILE AT STEP 44630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44630000 -152.604 216.384 -176.286 216.384 30.7183 -114.011 -176.286 -114.011 801.794 GPRESSURE: 44630000 -77.9171 -91.8863 -293.931 153.09 127.314 -114.618 -292.796 -197.928 640.314 PRESSAVG: 44630000 57.6126 -3.85391 -54.3612 -3.85391 -57.7718 -55.6532 -54.3612 -55.6532 -20.5309 GPRESSAVG: 44630000 55.2894 -4.21351 -55.226 -2.60174 -58.2066 -56.022 -55.4895 -56.3538 -20.2986 TIMING: 44630000 CPU: 31358.2, 0.00847643/step Wall: 31358.2, 0.00847644/step, 12.644 hours remaining, 3845.406250 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: 44630000 1857.9298 10384.4032 6907.5197 75.4875 -67857.1544 -682.9632 0.0000 0.0000 22054.7427 -27260.0347 311.6667 -49314.7774 -27088.5959 310.9978 226.6363 229.9035 309319.4285 -6.8967 -7.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44630000 PRESSURE: 44630500 -152.17 -354.254 62.4025 -354.254 -404.65 59.233 62.4025 59.233 -237.954 GPRESSURE: 44630500 -307.699 -309.5 3.17952 -385.423 -307.187 29.1325 -283.161 -77.5319 -127.014 PRESSAVG: 44630500 101.577 -71.0368 -12.25 -71.0368 -46.5445 5.71569 -12.25 5.71569 3.92653 GPRESSAVG: 44630500 102.279 -73.1325 -11.3543 -70.6155 -46.4874 5.1408 -11.2854 6.61685 4.13238 TIMING: 44630500 CPU: 31362.4, 0.00840288/step Wall: 31362.4, 0.00840288/step, 12.5331 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44630500 1941.0433 10370.5989 6867.7041 78.6066 -67958.8231 -500.3433 0.0000 0.0000 21930.4081 -27270.8053 309.9097 -49201.2134 -27106.5788 310.7204 -264.9245 -247.3003 310705.1109 19.6529 19.9746 LDB: ============= START OF LOAD BALANCING ============== 31366.3 LDB: ============== END OF LOAD BALANCING =============== 31366.3 LDB: =============== DONE WITH MIGRATION ================ 31366.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31366.6 LDB: Largest compute 134 load 0.041673 is 14.0% of average load 0.297525 LDB: Average compute 0.010236 is 3.4% of average load 0.297525 LDB: TIME 31366.6 LOAD: AVG 0.297525 MAX 0.322616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31366.6 LOAD: AVG 0.297525 MAX 0.322616 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31366.6 LOAD: AVG 0.297525 MAX 0.313667 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31366.6 LDB: =============== DONE WITH MIGRATION ================ 31366.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44631000 -547.022 77.3185 218.824 77.3185 -408.783 208.364 218.824 208.364 -45.064 GPRESSURE: 44631000 -542.526 57.1888 154.887 165.836 -342.97 93.6131 201.268 6.02929 -14.3952 PRESSAVG: 44631000 36.2375 14.5814 3.15314 14.5814 -50.8721 49.2222 3.15314 49.2222 -9.10476 GPRESSAVG: 44631000 36.5589 16.1233 4.6013 16.2082 -50.6051 50.0765 3.36401 49.2369 -9.97726 TIMING: 44631000 CPU: 31366.6, 0.0083986/step Wall: 31366.6, 0.0083986/step, 12.5256 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44631000 1862.5015 10410.9106 6867.6685 75.8676 -67583.2388 -723.3922 0.0000 0.0000 21933.5241 -27156.1587 309.9537 -49089.6828 -26983.1682 310.3472 -333.6230 -299.9637 311620.0601 -7.9131 -8.0078 PRESSURE: 44631500 281.784 -41.7936 5.98373 -41.7936 -198.406 -413.758 5.98373 -413.758 -233.549 GPRESSURE: 44631500 272.292 -4.69762 -25.3126 -83.6656 -231.451 -275.679 86.3552 -526.28 -128.438 PRESSAVG: 44631500 56.0743 0.588912 10.9652 0.588912 -31.026 24.8958 10.9652 24.8958 18.2091 GPRESSAVG: 44631500 58.4549 0.241825 11.6314 0.15469 -30.1958 25.1056 9.40997 24.4 17.887 TIMING: 44631500 CPU: 31370.8, 0.0083647/step Wall: 31370.8, 0.0083647/step, 12.4739 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44631500 1861.8179 10341.6354 6772.1893 80.7217 -67784.4561 -597.8415 0.0000 0.0000 21819.5063 -27506.4271 308.3425 -49325.9334 -27342.1480 310.1202 -50.0569 -29.1990 310509.1109 14.4191 15.3821 PRESSURE: 44632000 -157.368 -145.021 315.831 -145.021 420.312 165.596 315.831 165.596 78.6902 GPRESSURE: 44632000 -36.087 -438.969 262.908 -90.9202 253.039 141.518 279.464 106.093 181.576 PRESSAVG: 44632000 -10.661 0.635486 25.7526 0.635486 -20.2328 -41.1623 25.7526 -41.1623 9.05865 GPRESSAVG: 44632000 -9.46543 0.600816 25.7424 0.90353 -21.4258 -42.6127 25.2438 -39.6237 10.6003 TIMING: 44632000 CPU: 31375, 0.00841704/step Wall: 31375, 0.00841704/step, 12.5507 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44632000 1923.4531 10418.0492 6833.9266 78.5393 -67991.4593 -425.4054 0.0000 0.0000 21803.6231 -27359.2733 308.1180 -49162.8964 -27198.7373 309.7931 113.8781 132.8424 310177.1066 -7.2784 -6.7637 LDB: ============= START OF LOAD BALANCING ============== 31379.8 LDB: ============== END OF LOAD BALANCING =============== 31379.8 LDB: =============== DONE WITH MIGRATION ================ 31379.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31380.1 LDB: Largest compute 134 load 0.041340 is 13.9% of average load 0.297562 LDB: Average compute 0.010268 is 3.5% of average load 0.297562 LDB: TIME 31380.1 LOAD: AVG 0.297562 MAX 0.334342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31380.1 LOAD: AVG 0.297562 MAX 0.334342 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31380.1 LOAD: AVG 0.297562 MAX 0.313688 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31380.1 LDB: =============== DONE WITH MIGRATION ================ 31380.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44632500 240.123 139.244 330.932 139.244 -128.515 -546.795 330.932 -546.795 87.9643 GPRESSURE: 44632500 337.883 421.514 200.701 167.377 -141.984 -563.527 265.831 -429.507 25.0786 PRESSAVG: 44632500 83.2186 51.7772 -11.0837 51.7772 -51.3922 -50.1443 -11.0837 -50.1443 -13.6394 GPRESSAVG: 44632500 81.6757 53.5579 -11.3453 51.5451 -50.2557 -48.1698 -11.4346 -51.4063 -13.9034 TIMING: 44632500 CPU: 31379.2, 0.00849279/step Wall: 31379.2, 0.00849279/step, 12.6625 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44632500 1851.8467 10439.5580 6859.8883 77.2973 -67782.7784 -635.6529 0.0000 0.0000 21938.8788 -27250.9623 310.0294 -49189.8411 -27082.4992 310.4065 66.5243 73.6591 311530.5951 6.0623 5.8389 PRESSURE: 44633000 230.847 -159.784 -83.6541 -159.784 458.757 -22.1658 -83.6541 -22.1658 -211.365 GPRESSURE: 44633000 129.053 -159.846 65.9498 -268.419 501.667 -172.772 -140.539 73.4241 -108.358 PRESSAVG: 44633000 -23.187 14.7163 9.97692 14.7163 -36.1018 -61.8349 9.97692 -61.8349 -16.0163 GPRESSAVG: 44633000 -24.6651 13.0586 9.47756 15.541 -37.3624 -63.4462 9.3516 -61.4207 -14.465 TIMING: 44633000 CPU: 31383.4, 0.00846654/step Wall: 31383.4, 0.00846654/step, 12.6222 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44633000 1833.2748 10327.5133 6847.9023 92.8915 -67795.0141 -631.6514 0.0000 0.0000 22073.6271 -27251.4565 311.9336 -49325.0836 -27077.5514 311.8275 159.4131 174.1206 310975.1007 -25.1017 -25.4975 PRESSURE: 44633500 -799.506 128.168 412.164 128.168 -408.692 -244.343 412.164 -244.343 -164.822 GPRESSURE: 44633500 -702.112 140.028 427.778 234.76 -344.681 -43.1259 214.014 -164.091 -279.168 PRESSAVG: 44633500 44.9518 12.4612 -12.4606 12.4612 -13.2643 7.57761 -12.4606 7.57761 25.258 GPRESSAVG: 44633500 44.8313 11.9857 -12.5757 12.891 -14.1077 9.67161 -14.8484 8.68608 23.6186 TIMING: 44633500 CPU: 31387.7, 0.00846636/step Wall: 31387.7, 0.00846636/step, 12.6207 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44633500 1851.3883 10443.4253 6843.0151 87.6628 -67752.2732 -862.3016 0.0000 0.0000 22035.1284 -27353.9549 311.3895 -49389.0833 -27184.5113 310.9777 -457.6733 -441.9869 310745.0586 18.9818 18.1141 LDB: ============= START OF LOAD BALANCING ============== 31393.3 LDB: ============== END OF LOAD BALANCING =============== 31393.3 LDB: =============== DONE WITH MIGRATION ================ 31393.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31393.6 LDB: Largest compute 754 load 0.040590 is 13.6% of average load 0.297385 LDB: Average compute 0.010236 is 3.4% of average load 0.297385 LDB: TIME 31393.6 LOAD: AVG 0.297385 MAX 0.320303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31393.6 LOAD: AVG 0.297385 MAX 0.320303 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31393.6 LOAD: AVG 0.297385 MAX 0.313515 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31393.6 LDB: =============== DONE WITH MIGRATION ================ 31393.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44634000 -592.087 -164.614 32.2671 -164.614 449.656 120.19 32.2671 120.19 265.291 GPRESSURE: 44634000 -453.88 -293.819 128.85 -80.3533 419.092 70.4084 17.9683 90.3558 215.22 PRESSAVG: 44634000 64.0734 22.8213 94.0117 22.8213 -34.9092 -12.6647 94.0117 -12.6647 -11.9741 GPRESSAVG: 44634000 62.5203 23.3318 95.2039 23.3495 -33.941 -14.5501 95.6986 -13.9821 -11.6679 TIMING: 44634000 CPU: 31391.9, 0.00847557/step Wall: 31391.9, 0.00847557/step, 12.6333 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44634000 1902.8621 10397.7984 6870.9382 79.3024 -67961.8468 -642.8905 0.0000 0.0000 21979.4024 -27374.4339 310.6020 -49353.8362 -27205.7166 310.2532 40.9534 60.1441 309540.4199 5.7300 5.6371 PRESSURE: 44634500 -596.483 -6.14631 50.1738 -6.14631 -286.256 -258.605 50.1738 -258.605 -426.512 GPRESSURE: 44634500 -626.877 61.4524 -19.6687 -19.8434 -55.5422 -200.962 41.7733 -69.1792 -607.674 PRESSAVG: 44634500 12.0591 -16.1033 18.7597 -16.1033 -59.1974 12.9798 18.7597 12.9798 7.37854 GPRESSAVG: 44634500 12.0823 -16.7657 18.8935 -16.2521 -59.2592 13.2355 18.6312 12.5 8.48926 TIMING: 44634500 CPU: 31396.1, 0.00837854/step Wall: 31396.1, 0.00837854/step, 12.4875 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44634500 1864.6888 10476.7359 6803.2180 84.6882 -67805.6496 -616.4591 0.0000 0.0000 21924.6644 -27268.1135 309.8285 -49192.7779 -27092.6944 310.6277 -436.4171 -430.0309 311658.6089 -13.2533 -12.8959 WRITING COORDINATES TO DCD FILE AT STEP 44635000 WRITING COORDINATES TO RESTART FILE AT STEP 44635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44635000 730.37 219.939 -68.5009 219.939 398.897 -148.156 -68.5009 -148.156 121.166 GPRESSURE: 44635000 710.415 321.254 -159.48 324.646 335.301 -124.454 40.9179 -237.597 218.363 PRESSAVG: 44635000 57.0659 34.9959 49.0156 34.9959 14.7381 69.7992 49.0156 69.7992 19.1603 GPRESSAVG: 44635000 58.7976 34.0752 49.6762 35.7068 15.5529 69.1041 50.5716 68.28 18.9465 TIMING: 44635000 CPU: 31400.3, 0.00841586/step Wall: 31400.3, 0.00841586/step, 12.542 hours remaining, 3845.406250 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: 44635000 1838.3045 10356.4233 6824.1258 83.0345 -67755.0431 -595.5146 0.0000 0.0000 22138.9088 -27109.7609 312.8561 -49248.6697 -26934.4370 311.1436 416.8108 421.3597 311403.9705 30.3214 31.0990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44635000 PRESSURE: 44635500 129.288 -170.699 -27.011 -170.699 -114.965 221.422 -27.011 221.422 -639.849 GPRESSURE: 44635500 97.4141 -245.019 -84.2631 -193.26 -193.522 54.9113 158.355 -23.7757 -522.328 PRESSAVG: 44635500 82.3458 0.431958 52.681 0.431958 -60.4969 41.2345 52.681 41.2345 -10.1185 GPRESSAVG: 44635500 82.3552 0.637498 53.7045 0.534911 -59.5149 40.2946 53.3042 42.4742 -10.7513 TIMING: 44635500 CPU: 31404.5, 0.00845514/step Wall: 31404.5, 0.00845514/step, 12.5993 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44635500 1880.0579 10385.5653 6829.8085 85.6499 -67732.3773 -648.8295 0.0000 0.0000 21833.4926 -27366.6326 308.5401 -49200.1252 -27202.5341 310.7203 -208.5088 -206.1452 311595.4365 3.9101 4.0296 LDB: ============= START OF LOAD BALANCING ============== 31406.8 LDB: ============== END OF LOAD BALANCING =============== 31406.8 LDB: =============== DONE WITH MIGRATION ================ 31406.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31407.1 LDB: Largest compute 952 load 0.040726 is 13.7% of average load 0.296525 LDB: Average compute 0.010182 is 3.4% of average load 0.296525 LDB: TIME 31407.1 LOAD: AVG 0.296525 MAX 0.320516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31407.1 LOAD: AVG 0.296525 MAX 0.320516 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31407.1 LOAD: AVG 0.296525 MAX 0.312781 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31407.1 LDB: =============== DONE WITH MIGRATION ================ 31407.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44636000 768.465 497.35 134.378 497.35 201.765 280.7 134.378 280.7 279.392 GPRESSURE: 44636000 931.4 558.019 224.72 316.323 177.397 169.526 246.67 66.4281 146.541 PRESSAVG: 44636000 77.412 30.6421 96.4735 30.6421 -51.874 -10.6789 96.4735 -10.6789 7.37442 GPRESSAVG: 44636000 77.43 28.9521 95.3325 30.1567 -53.2535 -9.78649 96.546 -9.40934 9.34156 TIMING: 44636000 CPU: 31408.8, 0.00841485/step Wall: 31408.8, 0.00841485/step, 12.5381 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44636000 1782.1459 10243.8522 6845.2057 90.0762 -67840.6072 -362.2806 0.0000 0.0000 21980.0582 -27261.5494 310.6113 -49241.6076 -27096.5556 309.4240 416.5405 418.4460 311410.1291 10.9708 11.1727 PRESSURE: 44636500 347.495 234.467 143.231 234.467 209.595 356.149 143.231 356.149 -348.733 GPRESSURE: 44636500 298.818 269.737 130.365 255.219 279.007 406.637 321.906 443.095 -280.453 PRESSAVG: 44636500 84.3526 2.09625 55.746 2.09625 -111.186 6.84904 55.746 6.84904 20.0346 GPRESSAVG: 44636500 85.5365 1.73546 56.8522 2.5533 -111.583 6.85126 55.038 4.7476 19.2953 TIMING: 44636500 CPU: 31413, 0.00843211/step Wall: 31413, 0.00843211/step, 12.5627 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44636500 1883.2439 10259.5794 6818.6950 78.7444 -67632.6755 -652.4302 0.0000 0.0000 22016.9051 -27227.9378 311.1320 -49244.8428 -27053.1692 310.7416 69.4526 99.1240 310219.3397 -2.2664 -2.2503 PRESSURE: 44637000 -258.363 -318.029 237.387 -318.029 407.137 -284.057 237.387 -284.057 134.909 GPRESSURE: 44637000 -194.08 -217.241 200.953 -283.232 366.789 -462.718 111.211 -223.799 214.081 PRESSAVG: 44637000 38.309 10.5256 108.654 10.5256 -69.4602 -1.26909 108.654 -1.26909 -4.28487 GPRESSAVG: 44637000 36.7278 11.4298 109.233 10.9079 -67.4936 -0.295648 107.257 -0.259062 -4.00206 TIMING: 44637000 CPU: 31417.2, 0.00842813/step Wall: 31417.2, 0.00842813/step, 12.5556 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44637000 1821.5494 10284.3577 6849.5334 93.6711 -67965.8834 -415.9977 0.0000 0.0000 22070.8047 -27261.9648 311.8937 -49332.7695 -27094.5127 310.6982 94.5608 128.9299 310866.5304 -11.8120 -11.5893 LDB: ============= START OF LOAD BALANCING ============== 31420.3 LDB: ============== END OF LOAD BALANCING =============== 31420.3 LDB: =============== DONE WITH MIGRATION ================ 31420.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31420.6 LDB: Largest compute 754 load 0.041629 is 14.0% of average load 0.297123 LDB: Average compute 0.010238 is 3.4% of average load 0.297123 LDB: TIME 31420.6 LOAD: AVG 0.297123 MAX 0.324811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31420.6 LOAD: AVG 0.297123 MAX 0.324811 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31420.6 LOAD: AVG 0.297123 MAX 0.313157 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31420.6 LDB: =============== DONE WITH MIGRATION ================ 31420.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44637500 -336.955 403.717 190.39 403.717 -62.6495 -471.433 190.39 -471.433 -540.836 GPRESSURE: 44637500 -366.663 92.5767 167.681 320.094 -148.299 -310.337 104.252 -64.1781 -362.286 PRESSAVG: 44637500 32.3189 36.7212 -13.0063 36.7212 11.6951 -25.4229 -13.0063 -25.4229 10.1679 GPRESSAVG: 44637500 32.9114 36.0141 -12.7957 37.5867 9.98553 -27.2524 -14.443 -24.8712 9.73257 TIMING: 44637500 CPU: 31421.4, 0.00839692/step Wall: 31421.4, 0.00839692/step, 12.5079 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44637500 1878.9270 10341.6563 6838.6006 71.5311 -67760.6795 -653.7986 0.0000 0.0000 21950.0546 -27333.7085 310.1873 -49283.7630 -27168.1179 310.6667 -313.4802 -292.4161 312195.5032 18.0606 17.5432 PRESSURE: 44638000 -397.148 -130.316 147.995 -130.316 -595.57 4.97088 147.995 4.97088 -42.2752 GPRESSURE: 44638000 -340.649 -117.67 145.773 -264.462 -502.148 -9.75435 238.512 88.193 -107.517 PRESSAVG: 44638000 91.3042 62.5315 -1.93471 62.5315 -96.8413 -46.419 -1.93471 -46.419 10.3127 GPRESSAVG: 44638000 93.7975 65.6236 -3.06439 60.0375 -97.438 -46.0213 -3.26397 -48.6875 9.13792 TIMING: 44638000 CPU: 31425.6, 0.00844066/step Wall: 31425.6, 0.00844066/step, 12.5719 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44638000 1900.5997 10374.0664 6810.4719 91.0304 -67807.0598 -425.9559 0.0000 0.0000 21798.4780 -27258.3693 308.0453 -49056.8474 -27080.3149 310.6458 -344.9978 -316.7712 311551.2576 1.5919 1.8325 PRESSURE: 44638500 300.553 200.73 -328.008 200.73 147.628 -57.0432 -328.008 -57.0432 133.501 GPRESSURE: 44638500 214.578 77.5031 -61.3486 184.629 82.0047 -80.2232 -59.1948 -89.0017 245.061 PRESSAVG: 44638500 40.4284 -12.9277 10.0731 -12.9277 -21.2916 -43.4168 10.0731 -43.4168 -16.9853 GPRESSAVG: 44638500 39.7673 -13.1346 9.7325 -14.2332 -19.1721 -44.9218 11.8442 -44.0649 -16.0801 TIMING: 44638500 CPU: 31429.8, 0.00846504/step Wall: 31429.8, 0.00846504/step, 12.607 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44638500 1859.9827 10322.6465 6834.8281 72.9804 -67563.2604 -823.3554 0.0000 0.0000 22106.4453 -27189.7328 312.3973 -49296.1781 -27010.8568 311.1615 193.8942 180.5476 310643.4744 0.7171 1.5050 LDB: ============= START OF LOAD BALANCING ============== 31433.8 LDB: ============== END OF LOAD BALANCING =============== 31433.8 LDB: =============== DONE WITH MIGRATION ================ 31433.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31434.1 LDB: Largest compute 754 load 0.039310 is 13.2% of average load 0.297451 LDB: Average compute 0.010229 is 3.4% of average load 0.297451 LDB: TIME 31434.1 LOAD: AVG 0.297451 MAX 0.327444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31434.1 LOAD: AVG 0.297451 MAX 0.327444 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31434.1 LOAD: AVG 0.297451 MAX 0.312981 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31434.1 LDB: =============== DONE WITH MIGRATION ================ 31434.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44639000 -145.61 -403.533 234.67 -403.533 97.018 -117.552 234.67 -117.552 139.768 GPRESSURE: 44639000 32.4258 -361.942 299.122 -381.73 -0.630908 -88.5536 74.331 1.29594 142.747 PRESSAVG: 44639000 30.9308 -3.88695 -70.0164 -3.88695 -64.4698 4.15162 -70.0164 4.15162 -13.5121 GPRESSAVG: 44639000 29.822 -4.05907 -69.0984 -1.60836 -66.2625 4.32235 -73.0684 4.13126 -12.8052 TIMING: 44639000 CPU: 31434, 0.00842119/step Wall: 31434, 0.00842119/step, 12.5406 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44639000 1880.6561 10376.3404 6802.5897 75.9906 -67713.3821 -705.3901 0.0000 0.0000 21884.6753 -27398.5202 309.2634 -49283.1955 -27220.5989 310.5235 30.3920 58.1807 310832.3129 -15.6837 -16.4153 PRESSURE: 44639500 -117.864 74.894 -67.7794 74.894 40.7765 -287.21 -67.7794 -287.21 -359.97 GPRESSURE: 44639500 -81.4774 48.6995 -18.1662 5.0103 28.0158 -169.865 -25.0045 -307.76 -338.068 PRESSAVG: 44639500 42.5978 7.98101 -32.2464 7.98101 -67.5023 -42.5084 -32.2464 -42.5084 15.7497 GPRESSAVG: 44639500 42.7307 8.0789 -34.4855 7.46825 -68.0357 -42.5101 -31.393 -43.4364 14.9888 TIMING: 44639500 CPU: 31438.2, 0.00841088/step Wall: 31438.2, 0.00841088/step, 12.524 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44639500 1924.1781 10412.1187 6847.9482 81.6994 -67847.7310 -665.6614 0.0000 0.0000 22076.7062 -27170.7417 311.9771 -49247.4480 -27010.3938 309.7877 -145.6856 -130.5100 310947.6337 -3.0516 -3.4388 WRITING COORDINATES TO DCD FILE AT STEP 44640000 WRITING COORDINATES TO RESTART FILE AT STEP 44640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44640000 145.952 217.546 172.631 217.546 -300.311 194.386 172.631 194.386 -279.431 GPRESSURE: 44640000 12.9993 319.831 18.0705 235.107 -217.733 303.391 339.102 -227.394 -257.701 PRESSAVG: 44640000 56.3161 -15.1415 52.6697 -15.1415 16.5474 33.7799 52.6697 33.7799 13.1772 GPRESSAVG: 44640000 57.0987 -13.9124 51.7961 -12.7164 15.7673 35.4481 53.5091 33.9773 12.5121 TIMING: 44640000 CPU: 31442.5, 0.00845319/step Wall: 31442.5, 0.00845319/step, 12.5859 hours remaining, 3845.406250 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: 44640000 1861.6431 10318.6998 6817.6004 84.3969 -67557.1528 -789.4947 0.0000 0.0000 21856.1777 -27408.1295 308.8607 -49264.3072 -27234.8133 310.2227 -144.5967 -154.1450 310458.0988 28.6802 28.4594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44640000 LDB: ============= START OF LOAD BALANCING ============== 31447.2 LDB: ============== END OF LOAD BALANCING =============== 31447.2 LDB: =============== DONE WITH MIGRATION ================ 31447.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31447.6 LDB: Largest compute 754 load 0.038465 is 12.9% of average load 0.297904 LDB: Average compute 0.010258 is 3.4% of average load 0.297904 LDB: TIME 31447.6 LOAD: AVG 0.297904 MAX 0.334331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31447.6 LOAD: AVG 0.297904 MAX 0.334331 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31447.6 LOAD: AVG 0.297904 MAX 0.313715 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31447.6 LDB: =============== DONE WITH MIGRATION ================ 31447.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44640500 674.515 -394.623 303.781 -394.623 385.411 -2.92708 303.781 -2.92708 105.005 GPRESSURE: 44640500 757.082 -304.358 267.548 -488.218 244.725 90.4017 217.646 -72.8825 211.391 PRESSAVG: 44640500 -13.0739 -5.93308 -15.8721 -5.93308 -10.256 88.7062 -15.8721 88.7062 9.2993 GPRESSAVG: 44640500 -14.9103 -3.63297 -16.1054 -7.73404 -11.0091 87.8409 -14.4331 88.3264 8.76862 TIMING: 44640500 CPU: 31446.7, 0.00843787/step Wall: 31446.7, 0.00843787/step, 12.5619 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44640500 1823.5333 10314.9409 6848.2452 89.2066 -68066.8305 -422.3136 0.0000 0.0000 21858.4226 -27554.7956 308.8924 -49413.2182 -27390.3227 309.5518 388.3105 404.3992 309058.1186 -4.6769 -5.7169 PRESSURE: 44641000 -135.299 473.468 244.823 473.468 -182.976 -125.155 244.823 -125.155 291.836 GPRESSURE: 44641000 -45.4544 373.442 78.3781 225.334 -157.385 -197.306 144.864 -33.2845 152.125 PRESSAVG: 44641000 55.7452 -31.7426 76.258 -31.7426 -77.6731 -42.2928 76.258 -42.2928 21.7009 GPRESSAVG: 44641000 55.802 -33.0089 75.8004 -28.859 -76.583 -43.6696 75.1138 -42.3911 21.4542 TIMING: 44641000 CPU: 31450.9, 0.00842222/step Wall: 31450.9, 0.00842222/step, 12.5374 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44641000 1881.6336 10286.5402 6870.0281 89.3394 -67720.5042 -631.8478 0.0000 0.0000 22022.2410 -27202.5698 311.2074 -49224.8108 -27020.8712 309.9806 -8.8132 -16.9048 311656.4639 -0.0756 0.2244 PRESSURE: 44641500 179.877 -302.921 515.647 -302.921 99.9829 124.113 515.647 124.113 228.26 GPRESSURE: 44641500 136.922 -257.866 615.245 -318.254 318.765 198.743 338.124 4.46218 127.046 PRESSAVG: 44641500 3.68688 -26.5261 19.3581 -26.5261 -6.36445 -44.5342 19.3581 -44.5342 -2.01636 GPRESSAVG: 44641500 4.57337 -24.3004 21.8563 -28.6488 -5.80212 -44.1825 18.1377 -44.0148 -2.01709 TIMING: 44641500 CPU: 31455.1, 0.008388/step Wall: 31455.1, 0.008388/step, 12.4853 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44641500 1868.6473 10287.1415 6843.7969 74.3191 -67804.8879 -540.7464 0.0000 0.0000 22019.5825 -27252.1470 311.1698 -49271.7296 -27075.7012 311.2504 169.3732 194.2440 310595.8326 -1.5646 -1.0819 LDB: ============= START OF LOAD BALANCING ============== 31460.7 LDB: ============== END OF LOAD BALANCING =============== 31460.7 LDB: =============== DONE WITH MIGRATION ================ 31460.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31461 LDB: Largest compute 3186 load 0.037758 is 12.6% of average load 0.298710 LDB: Average compute 0.010255 is 3.4% of average load 0.298710 LDB: TIME 31461 LOAD: AVG 0.29871 MAX 0.321573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31461 LOAD: AVG 0.29871 MAX 0.321573 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31461 LOAD: AVG 0.29871 MAX 0.314942 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31461 LDB: =============== DONE WITH MIGRATION ================ 31461 Info: useSync: 1 useProxySync: 0 PRESSURE: 44642000 -256.469 144.627 -162.871 144.627 -912.525 -40.4874 -162.871 -40.4874 -423.02 GPRESSURE: 44642000 -252.451 114.387 -136.098 112.512 -884.838 -100.295 -63.4006 1.21534 -401.106 PRESSAVG: 44642000 41.0016 -23.3887 67.9921 -23.3887 -31.3315 -21.9461 67.9921 -21.9461 21.6644 GPRESSAVG: 44642000 41.2138 -23.6886 68.0469 -23.731 -32.2597 -21.735 69.1959 -21.8857 21.3393 TIMING: 44642000 CPU: 31459.3, 0.00843945/step Wall: 31459.3, 0.00843945/step, 12.5607 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44642000 1830.7705 10350.8676 6793.1561 82.0400 -67655.4731 -776.1891 0.0000 0.0000 21889.3817 -27485.4463 309.3299 -49374.8280 -27319.5311 309.6936 -530.6712 -512.7984 310437.3660 10.4448 10.0978 PRESSURE: 44642500 400.125 -317.907 5.22129 -317.907 98.3421 284.404 5.22129 284.404 147.993 GPRESSURE: 44642500 323.736 -172.269 -25.2009 -437.305 195.283 269.801 24.6539 182.784 216.611 PRESSAVG: 44642500 2.48355 -74.8879 60.5695 -74.8879 16.1424 -25.3228 60.5695 -25.3228 -6.39179 GPRESSAVG: 44642500 3.24063 -73.9211 60.0637 -76.4863 15.551 -26.061 59.3169 -27.6244 -5.88309 TIMING: 44642500 CPU: 31463.5, 0.00843661/step Wall: 31463.5, 0.00843661/step, 12.5553 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44642500 1857.5769 10274.9531 6776.2793 78.2040 -68088.9328 -517.9019 0.0000 0.0000 21763.8334 -27855.9881 307.5557 -49619.8215 -27685.9282 308.4814 215.4868 245.2099 309586.0213 4.0780 4.3029 PRESSURE: 44643000 -310.022 219.577 40.5722 219.577 445.941 -226.404 40.5722 -226.404 219.161 GPRESSURE: 44643000 -121.261 211.946 79.077 214.288 357.965 -373.375 -52.7297 -84.7391 154.659 PRESSAVG: 44643000 50.5224 -26.535 18.0348 -26.535 -56.2029 -18.8381 18.0348 -18.8381 34.5242 GPRESSAVG: 44643000 49.422 -25.7473 20.6512 -25.4318 -54.2408 -17.9774 16.1101 -19.8891 32.3687 TIMING: 44643000 CPU: 31467.8, 0.00845826/step Wall: 31467.8, 0.00845826/step, 12.5864 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44643000 1867.2973 10315.1820 6839.8283 82.1024 -68228.7561 -508.4486 0.0000 0.0000 21995.7549 -27637.0398 310.8331 -49632.7946 -27465.1792 308.3478 118.3601 130.4543 308808.0369 9.6146 9.1833 PRESSURE: 44643500 310.989 -212.661 121.047 -212.661 1044.48 -244.988 121.047 -244.988 328.919 GPRESSURE: 44643500 238.105 -1.21509 334.734 -125.175 1044.51 -268.789 -110.092 -399.097 326.42 PRESSAVG: 44643500 79.2942 -40.1799 48.1679 -40.1799 -104.432 -84.5484 48.1679 -84.5484 -21.2712 GPRESSAVG: 44643500 77.1897 -40.4487 46.6501 -40.5404 -104.595 -83.5911 46.1158 -89.3487 -19.8808 TIMING: 44643500 CPU: 31472, 0.00842494/step Wall: 31472, 0.00842494/step, 12.5356 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44643500 1862.1903 10418.6365 6867.0250 75.7054 -67804.5275 -742.1716 0.0000 0.0000 21920.5873 -27402.5546 309.7709 -49323.1419 -27229.4030 309.3352 561.4626 536.3454 309969.4399 -15.4696 -15.7622 LDB: ============= START OF LOAD BALANCING ============== 31474.2 LDB: ============== END OF LOAD BALANCING =============== 31474.2 LDB: =============== DONE WITH MIGRATION ================ 31474.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31474.6 LDB: Largest compute 952 load 0.040502 is 13.6% of average load 0.298142 LDB: Average compute 0.010244 is 3.4% of average load 0.298142 LDB: TIME 31474.6 LOAD: AVG 0.298142 MAX 0.330042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31474.6 LOAD: AVG 0.298142 MAX 0.330042 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31474.6 LOAD: AVG 0.298142 MAX 0.314063 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31474.6 LDB: =============== DONE WITH MIGRATION ================ 31474.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44644000 -126.691 -95.7686 88.1398 -95.7686 -487.053 -110.326 88.1398 -110.326 -19.7827 GPRESSURE: 44644000 -117.179 -131.767 -39.0405 -14.6173 -384.594 -218.083 196.12 -19.3046 -126.27 PRESSAVG: 44644000 11.8915 -33.7598 10.6708 -33.7598 -43.6402 -22.9798 10.6708 -22.9798 -6.22553 GPRESSAVG: 44644000 12.12 -34.1824 8.96033 -33.8075 -43.2343 -22.0027 12.3938 -21.6537 -6.10458 TIMING: 44644000 CPU: 31476.2, 0.00845051/step Wall: 31476.2, 0.00845051/step, 12.5725 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44644000 1858.8744 10304.2588 6777.6357 81.5626 -67666.1046 -760.1044 0.0000 0.0000 22145.3823 -27258.4953 312.9476 -49403.8776 -27082.9649 310.1098 -211.1757 -209.3478 310814.8708 -12.6581 -12.4063 PRESSURE: 44644500 102.722 -197.738 340.911 -197.738 117.154 -112.759 340.911 -112.759 309.875 GPRESSURE: 44644500 89.6662 -256.652 338.349 -170.961 222.575 -37.6444 73.2449 -180.586 293.548 PRESSAVG: 44644500 64.932 -14.2369 21.7155 -14.2369 -26.5371 -28.1908 21.7155 -28.1908 -23.3552 GPRESSAVG: 44644500 64.746 -16.0742 24.1987 -15.1656 -25.3961 -29.3538 19.785 -29.0806 -22.2124 TIMING: 44644500 CPU: 31480.5, 0.00849588/step Wall: 31480.5, 0.00849589/step, 12.6388 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44644500 1838.4787 10466.2799 6874.1294 85.8616 -68067.0397 -539.8277 0.0000 0.0000 22245.4414 -27096.6765 314.3616 -49342.1179 -26919.1088 310.9267 176.5836 201.9297 310434.4741 5.0132 5.7125 WRITING COORDINATES TO DCD FILE AT STEP 44645000 WRITING COORDINATES TO RESTART FILE AT STEP 44645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44645000 -493.839 -193.995 -116.191 -193.995 -244.105 92.0278 -116.191 92.0278 -260.419 GPRESSURE: 44645000 -446.756 -160.693 17.7004 -217.612 -126.154 12.0428 -118.849 174.978 -362.017 PRESSAVG: 44645000 68.1696 -25.3483 47.5093 -25.3483 -34.3855 -44.2456 47.5093 -44.2456 25.4932 GPRESSAVG: 44645000 66.6747 -21.9132 47.3533 -26.6621 -35.1359 -46.0918 46.4691 -44.5245 26.6723 TIMING: 44645000 CPU: 31484.8, 0.00861951/step Wall: 31484.8, 0.00861951/step, 12.8215 hours remaining, 3845.406250 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: 44645000 1845.2947 10387.1046 6836.6449 72.3114 -67572.2362 -784.9320 0.0000 0.0000 21753.6931 -27462.1196 307.4124 -49215.8127 -27304.0942 310.7169 -332.7876 -311.6425 310474.2363 19.7591 19.4037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44645000 LDB: ============= START OF LOAD BALANCING ============== 31487.9 LDB: ============== END OF LOAD BALANCING =============== 31487.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31487.9 LDB: ============= START OF LOAD BALANCING ============== 31488.2 LDB: Largest compute 3216 load 0.041763 is 14.0% of average load 0.297252 LDB: Average compute 0.010235 is 3.4% of average load 0.297252 LDB: TIME 31488.2 LOAD: AVG 0.297252 MAX 0.3268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31488.2 LOAD: AVG 0.297252 MAX 0.3268 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31488.2 LOAD: AVG 0.297252 MAX 0.313387 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31488.2 LDB: =============== DONE WITH MIGRATION ================ 31488.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44645500 241.351 -142.716 121.507 -142.716 112.713 -121.811 121.507 -121.811 -301.224 GPRESSURE: 44645500 405.757 -214.943 -50.4702 -186.082 -7.8199 -31.2874 83.5996 -64.0956 -350.076 PRESSAVG: 44645500 62.1296 -15.9424 -38.6167 -15.9424 -36.3063 -63.3328 -38.6167 -63.3328 -9.91236 GPRESSAVG: 44645500 61.5941 -17.1208 -39.3035 -15.4343 -36.4524 -62.7607 -38.8565 -64.791 -9.56862 TIMING: 44645500 CPU: 31489, 0.00854018/step Wall: 31489, 0.00854018/step, 12.7023 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44645500 1863.6945 10331.5371 6803.2005 79.3670 -67961.0181 -551.4855 0.0000 0.0000 21744.1848 -27690.5197 307.2781 -49434.7045 -27514.1965 308.2940 17.6132 15.9535 309722.4897 5.3037 5.1910 PRESSURE: 44646000 -74.0182 198.849 77.9276 198.849 -245.392 -49.155 77.9276 -49.155 -433.362 GPRESSURE: 44646000 -105.252 2.26758 -141.268 258.015 -344.386 -54.8675 -15.0015 -53.8359 -253.777 PRESSAVG: 44646000 111.197 -25.3624 -17.3201 -25.3624 -72.3553 -55.1408 -17.3201 -55.1408 39.6848 GPRESSAVG: 44646000 110.256 -24.1789 -18.3275 -26.8325 -71.7991 -56.5022 -16.7692 -56.9101 40.2292 TIMING: 44646000 CPU: 31493.2, 0.00836673/step Wall: 31493.2, 0.00836673/step, 12.4432 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44646000 1911.5316 10451.6109 6815.7991 88.6281 -67949.3097 -595.1764 0.0000 0.0000 21764.6039 -27512.3126 307.5666 -49276.9165 -27351.7120 309.6499 -250.9240 -234.4716 310414.1527 26.1754 26.2287 PRESSURE: 44646500 -51.6702 379.314 -231.956 379.314 -606.145 -87.2208 -231.956 -87.2208 -68.6694 GPRESSURE: 44646500 -18.3508 290.534 45.3167 137.837 -517.583 -201.132 -60.4585 76.5319 -107.091 PRESSAVG: 44646500 70.7276 -93.5378 -42.1782 -93.5378 20.7648 -41.4744 -42.1782 -41.4744 -4.43459 GPRESSAVG: 44646500 71.4194 -94.1443 -42.048 -93.5245 22.9785 -41.0447 -40.7939 -41.6581 -4.19973 TIMING: 44646500 CPU: 31497.4, 0.00838239/step Wall: 31497.4, 0.0083824/step, 12.4653 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44646500 1819.2497 10317.8646 6872.2471 73.9424 -68026.6238 -790.0394 0.0000 0.0000 21762.7129 -27970.6464 307.5399 -49733.3593 -27805.6377 308.6862 -242.1615 -214.3416 309374.6102 29.0193 30.0661 LDB: ============= START OF LOAD BALANCING ============== 31501.3 LDB: ============== END OF LOAD BALANCING =============== 31501.3 LDB: =============== DONE WITH MIGRATION ================ 31501.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31501.7 LDB: Largest compute 754 load 0.039413 is 13.3% of average load 0.297310 LDB: Average compute 0.010202 is 3.4% of average load 0.297310 LDB: TIME 31501.7 LOAD: AVG 0.29731 MAX 0.320109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31501.7 LOAD: AVG 0.29731 MAX 0.320109 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31501.7 LOAD: AVG 0.29731 MAX 0.313323 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31501.7 LDB: =============== DONE WITH MIGRATION ================ 31501.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44647000 -24.914 -292.664 228.068 -292.664 -235.014 -285.597 228.068 -285.597 108.73 GPRESSURE: 44647000 -18.4677 -230.444 172.658 -365.8 -261.191 -193.298 436.931 -249.162 109.616 PRESSAVG: 44647000 49.1934 -25.1991 14.7218 -25.1991 -25.0582 -25.6175 14.7218 -25.6175 -5.5952 GPRESSAVG: 44647000 48.675 -24.4837 13.5266 -28.4162 -25.7985 -27.6078 15.4236 -24.8095 -6.35838 TIMING: 44647000 CPU: 31501.6, 0.00841034/step Wall: 31501.6, 0.00841034/step, 12.5057 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44647000 1848.3842 10374.2259 6795.5437 95.4517 -67990.2099 -579.0152 0.0000 0.0000 21812.0138 -27643.6059 308.2366 -49455.6197 -27484.6998 307.2636 -50.3992 -56.6809 311263.9233 6.1800 5.5061 PRESSURE: 44647500 -283.048 -232.028 -242.393 -232.028 -376.925 -292.356 -242.393 -292.356 -228.487 GPRESSURE: 44647500 -340.929 -212.833 -302.34 -27.9298 -263.529 -364.89 -249.943 -182.179 -204.323 PRESSAVG: 44647500 89.5606 -57.3044 39.5406 -57.3044 -68.0326 -67.1306 39.5406 -67.1306 -2.34481 GPRESSAVG: 44647500 89.5258 -53.8397 41.0044 -55.9507 -68.583 -65.8883 39.7269 -67.436 -2.88847 TIMING: 44647500 CPU: 31505.8, 0.00841025/step Wall: 31505.8, 0.00841025/step, 12.5044 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44647500 1906.8702 10239.6409 6804.8724 82.6470 -67695.6924 -724.2805 0.0000 0.0000 21764.8854 -27621.0570 307.5706 -49385.9424 -27452.0454 308.6257 -296.1531 -269.5938 310897.3315 6.3944 6.0181 PRESSURE: 44648000 -9.7099 -222.084 427.939 -222.084 -644.821 -300.172 427.939 -300.172 -83.204 GPRESSURE: 44648000 32.8722 -108.543 285.073 -369.854 -595.464 -284.211 373.782 -180.487 -46.9684 PRESSAVG: 44648000 30.1522 -0.182959 55.8445 -0.182959 -44.2909 -69.8383 55.8445 -69.8383 34.8032 GPRESSAVG: 44648000 29.8781 -0.814948 54.8286 0.864909 -43.3343 -70.7461 57.1368 -67.9377 36.1074 TIMING: 44648000 CPU: 31510, 0.00837716/step Wall: 31510, 0.00837716/step, 12.454 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44648000 1906.5474 10177.8479 6827.6827 87.9295 -68010.6124 -429.1566 0.0000 0.0000 21926.9659 -27512.7955 309.8610 -49439.7614 -27346.7861 307.9540 -245.9117 -203.1867 310972.8695 6.8882 7.5504 LDB: ============= START OF LOAD BALANCING ============== 31514.7 LDB: ============== END OF LOAD BALANCING =============== 31514.7 LDB: =============== DONE WITH MIGRATION ================ 31514.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31515.1 LDB: Largest compute 1444 load 0.039122 is 13.2% of average load 0.296832 LDB: Average compute 0.010204 is 3.4% of average load 0.296832 LDB: TIME 31515.1 LOAD: AVG 0.296832 MAX 0.325345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31515.1 LOAD: AVG 0.296832 MAX 0.325345 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31515.1 LOAD: AVG 0.296832 MAX 0.312763 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31515.1 LDB: =============== DONE WITH MIGRATION ================ 31515.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44648500 -492.274 -312.25 599.221 -312.25 -633.845 162.964 599.221 162.964 -209.195 GPRESSURE: 44648500 -398.634 -267.988 611.583 -436.383 -664.124 374.565 443.278 186.774 -340.092 PRESSAVG: 44648500 -41.1106 -3.45535 -35.3518 -3.45535 31.7638 -39.9645 -35.3518 -39.9645 19.7365 GPRESSAVG: 44648500 -37.491 -6.48328 -34.6076 -2.84635 30.8806 -37.0512 -33.9318 -39.1048 18.9772 TIMING: 44648500 CPU: 31514.2, 0.00839643/step Wall: 31514.2, 0.00839643/step, 12.4815 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44648500 1890.9140 10361.4104 6838.3614 88.9986 -67531.4715 -916.3964 0.0000 0.0000 21826.7303 -27441.4532 308.4445 -49268.1834 -27264.2614 309.1037 -445.1047 -467.6167 311785.6710 3.4633 4.1223 PRESSURE: 44649000 -303.179 -182.904 191.065 -182.904 -685.887 226.001 191.065 226.001 151.884 GPRESSURE: 44649000 -237.059 -221.549 192.395 -326.479 -580.723 319.53 397.99 211.197 70.5562 PRESSAVG: 44649000 19.4719 -54.448 -17.137 -54.448 -63.1437 -41.5546 -17.137 -41.5546 15.868 GPRESSAVG: 44649000 17.6808 -52.0246 -17.6705 -53.7887 -62.9597 -40.3938 -15.5343 -41.5109 15.7595 TIMING: 44649000 CPU: 31518.4, 0.00837184/step Wall: 31518.4, 0.00837184/step, 12.4438 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44649000 1872.1420 10346.1091 6817.9497 85.7253 -68007.8468 -619.4865 0.0000 0.0000 21944.4146 -27560.9926 310.1076 -49505.4072 -27381.4349 309.1466 -279.0608 -249.0753 311544.4559 -9.2679 -9.8398 PRESSURE: 44649500 -448.737 -466.428 197.146 -466.428 -397.744 38.9877 197.146 38.9877 -150.376 GPRESSURE: 44649500 -440.027 -348.551 -8.9592 -249.436 -388.372 -40.0566 131.905 139.572 -171.68 PRESSAVG: 44649500 2.8597 28.8346 -9.78612 28.8346 -9.71683 8.4528 -9.78612 8.4528 10.9594 GPRESSAVG: 44649500 3.46325 29.3681 -7.16284 27.9662 -9.78966 8.3001 -9.19809 9.40778 12.1901 TIMING: 44649500 CPU: 31522.6, 0.00834333/step Wall: 31522.6, 0.00834333/step, 12.4003 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44649500 1790.7582 10302.2216 6860.4977 83.3962 -67890.6816 -599.9123 0.0000 0.0000 21897.7389 -27555.9812 309.4480 -49453.7201 -27378.1402 309.4117 -332.2857 -333.3598 310815.1211 1.3674 1.9546 LDB: ============= START OF LOAD BALANCING ============== 31528.1 LDB: ============== END OF LOAD BALANCING =============== 31528.1 LDB: =============== DONE WITH MIGRATION ================ 31528.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31528.5 LDB: Largest compute 754 load 0.039912 is 13.4% of average load 0.297721 LDB: Average compute 0.010245 is 3.4% of average load 0.297721 LDB: TIME 31528.5 LOAD: AVG 0.297721 MAX 0.328726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31528.5 LOAD: AVG 0.297721 MAX 0.328726 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31528.5 LOAD: AVG 0.297721 MAX 0.313382 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31528.5 LDB: =============== DONE WITH MIGRATION ================ 31528.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44650000 WRITING COORDINATES TO RESTART FILE AT STEP 44650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44650000 -31.0056 -0.691478 -225.87 -0.691478 358.126 -420.105 -225.87 -420.105 -115.994 GPRESSURE: 44650000 105.021 43.3255 -187.073 -38.3956 295.378 -312.576 14.4635 -344.897 -166.312 PRESSAVG: 44650000 71.5269 22.7504 -36.5759 22.7504 13.0417 -4.8311 -36.5759 -4.8311 -35.5725 GPRESSAVG: 44650000 70.821 22.2462 -35.3096 22.1443 12.4926 -4.86183 -36.5994 -3.259 -35.1491 TIMING: 44650000 CPU: 31526.8, 0.00845063/step Wall: 31526.8, 0.00845063/step, 12.5586 hours remaining, 3845.406250 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: 44650000 1902.5630 10316.8334 6857.6661 104.2970 -68140.0920 -594.4203 0.0000 0.0000 21927.5455 -27625.6073 309.8692 -49553.1527 -27442.9524 309.5147 70.3754 78.0292 309334.7690 16.3320 16.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44650000 PRESSURE: 44650500 -189.273 155.527 -306.607 155.527 -616.741 -371.878 -306.607 -371.878 -28.5645 GPRESSURE: 44650500 -186.809 187.525 -126.118 -24.4445 -531.162 -206.219 -154.899 -467.119 -112.844 PRESSAVG: 44650500 72.0684 46.2736 -7.14189 46.2736 -46.1109 -12.3696 -7.14189 -12.3696 -30.6099 GPRESSAVG: 44650500 68.3381 46.591 -7.01735 43.5741 -44.9443 -13.751 -7.69647 -11.1711 -30.9605 TIMING: 44650500 CPU: 31531, 0.00840848/step Wall: 31531, 0.00840848/step, 12.4948 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44650500 1844.6619 10357.4889 6849.9349 86.3978 -68081.7050 -531.3168 0.0000 0.0000 21977.1855 -27497.3527 310.5707 -49474.5382 -27328.4072 308.9423 -278.1927 -276.9382 310561.1592 -1.5508 -2.5222 PRESSURE: 44651000 150.515 -99.8096 102.16 -99.8096 178.754 -93.2861 102.16 -93.2861 -940.117 GPRESSURE: 44651000 214.545 8.62457 196.21 -289.011 176.072 -100.932 75.2062 13.7227 -866.863 PRESSAVG: 44651000 79.4398 45.2618 -34.7469 45.2618 -28.8592 -32.2227 -34.7469 -32.2227 25.6879 GPRESSAVG: 44651000 79.3642 46.0182 -36.3609 46.4537 -30.6712 -31.3199 -34.308 -32.5038 25.2259 TIMING: 44651000 CPU: 31535.2, 0.00846676/step Wall: 31535.2, 0.00846676/step, 12.5802 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44651000 1919.1973 10312.1919 6861.5709 86.2377 -67945.0379 -501.9240 0.0000 0.0000 21970.8679 -27296.8963 310.4814 -49267.7642 -27121.2834 309.7029 -203.6157 -158.7488 311971.3812 25.4228 24.6396 PRESSURE: 44651500 70.0992 46.4022 -544.09 46.4022 -343.404 240.744 -544.09 240.744 190.538 GPRESSURE: 44651500 102.421 141.844 -375.456 -10.303 -356.708 411.785 -346.476 1.6052 195.892 PRESSAVG: 44651500 23.4125 17.9744 59.6308 17.9744 -40.1778 0.0432971 59.6308 0.0432971 -6.77355 GPRESSAVG: 44651500 23.8709 17.8859 59.0662 20.7301 -38.7904 0.766453 62.3649 -0.28555 -8.27976 TIMING: 44651500 CPU: 31539.4, 0.0084042/step Wall: 31539.4, 0.0084042/step, 12.4861 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44651500 1802.2550 10286.3026 6809.1343 94.4387 -67671.4960 -790.5227 0.0000 0.0000 22117.0376 -27352.8505 312.5470 -49469.8880 -27185.7179 309.9297 -27.5891 -19.4649 310716.9954 -7.8463 -7.7331 LDB: ============= START OF LOAD BALANCING ============== 31541.7 LDB: ============== END OF LOAD BALANCING =============== 31541.7 LDB: =============== DONE WITH MIGRATION ================ 31541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31542 LDB: Largest compute 3189 load 0.040008 is 13.5% of average load 0.296787 LDB: Average compute 0.010198 is 3.4% of average load 0.296787 LDB: TIME 31542 LOAD: AVG 0.296787 MAX 0.314945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31542 LOAD: AVG 0.296787 MAX 0.314945 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31542 LOAD: AVG 0.296787 MAX 0.312296 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31542 LDB: =============== DONE WITH MIGRATION ================ 31542 Info: useSync: 1 useProxySync: 0 PRESSURE: 44652000 158.969 -15.2713 -64.5646 -15.2713 -127.909 -188.331 -64.5646 -188.331 145.468 GPRESSURE: 44652000 268.789 -130.676 86.9451 -35.7863 -211.916 -45.5059 174.917 -301.622 168.863 PRESSAVG: 44652000 -1.20573 18.336 -24.3677 18.336 -46.7759 -24.1085 -24.3677 -24.1085 6.07999 GPRESSAVG: 44652000 -2.22964 17.889 -24.7177 18.6313 -46.6983 -25.018 -24.6252 -24.4161 6.75893 TIMING: 44652000 CPU: 31543.6, 0.00837567/step Wall: 31543.6, 0.00837567/step, 12.4425 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44652000 1819.3468 10300.4237 6877.5414 80.2164 -67661.3227 -768.0352 0.0000 0.0000 22112.1740 -27239.6557 312.4783 -49351.8297 -27072.1767 310.6316 58.8428 75.2454 310195.3794 -13.9672 -14.0563 PRESSURE: 44652500 545.716 -183.444 -122.018 -183.444 -342.277 118.083 -122.018 118.083 -74.1155 GPRESSURE: 44652500 445.862 -123.951 -354.384 103.208 -178.603 1.26529 76.352 -27.6728 -175.046 PRESSAVG: 44652500 64.6068 12.7664 -20.6356 12.7664 -32.7738 19.3849 -20.6356 19.3849 -14.1735 GPRESSAVG: 44652500 63.9169 13.4626 -20.5126 13.8752 -31.9236 17.7654 -22.443 21.2153 -13.8551 TIMING: 44652500 CPU: 31547.8, 0.00836459/step Wall: 31547.8, 0.00836458/step, 12.4249 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44652500 1867.8999 10389.5468 6911.0256 84.7046 -67595.1650 -710.8733 0.0000 0.0000 22016.3561 -27036.5054 311.1242 -49052.8615 -26864.2346 311.4968 43.1079 30.7378 311169.8791 5.8865 6.0461 PRESSURE: 44653000 225.087 96.1721 538.564 96.1721 -54.2667 -114.174 538.564 -114.174 -607.306 GPRESSURE: 44653000 158.045 52.1778 560.313 299.093 3.39112 -183.845 383.945 114.819 -533.495 PRESSAVG: 44653000 -20.7482 32.2621 -35.6716 32.2621 18.9877 3.84472 -35.6716 3.84472 26.4237 GPRESSAVG: 44653000 -21.3601 32.4408 -34.9996 32.877 18.8194 4.03484 -36.3286 4.94814 26.5852 TIMING: 44653000 CPU: 31552, 0.00834177/step Wall: 31552, 0.00834177/step, 12.3899 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44653000 1840.0980 10284.9598 6874.6821 95.7272 -67731.1740 -474.1317 0.0000 0.0000 21885.6827 -27224.1559 309.2776 -49109.8386 -27042.3972 310.8209 -145.4953 -124.0196 311904.2733 8.2210 8.0148 LDB: ============= START OF LOAD BALANCING ============== 31555 LDB: ============== END OF LOAD BALANCING =============== 31555 LDB: =============== DONE WITH MIGRATION ================ 31555 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31555.4 LDB: Largest compute 754 load 0.039623 is 13.4% of average load 0.296773 LDB: Average compute 0.010203 is 3.4% of average load 0.296773 LDB: TIME 31555.4 LOAD: AVG 0.296773 MAX 0.320224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31555.4 LOAD: AVG 0.296773 MAX 0.320224 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31555.4 LOAD: AVG 0.296773 MAX 0.312869 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31555.4 LDB: =============== DONE WITH MIGRATION ================ 31555.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44653500 401.591 221.111 -89.0516 221.111 175.094 42.24 -89.0516 42.24 195.742 GPRESSURE: 44653500 619.105 154.867 -77.4605 392.506 9.77134 -52.9566 -226.014 159.993 275.569 PRESSAVG: 44653500 -2.77431 28.448 -57.8292 28.448 -8.83222 49.7173 -57.8292 49.7173 15.7696 GPRESSAVG: 44653500 0.104138 28.3707 -57.08 29.0723 -11.5401 48.0028 -57.9713 49.0168 15.2065 TIMING: 44653500 CPU: 31556.1, 0.00835189/step Wall: 31556.1, 0.00835189/step, 12.4037 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44653500 1866.7772 10443.0935 6845.1448 93.1640 -67773.3395 -509.4396 0.0000 0.0000 21904.1205 -27130.4790 309.5382 -49034.5995 -26963.2479 310.9816 257.4754 301.4818 309627.5996 1.3877 1.2568 PRESSURE: 44654000 -391.202 -41.6065 459.992 -41.6065 -917.677 17.7632 459.992 17.7632 101.515 GPRESSURE: 44654000 -302.885 66.2844 494.081 -324.956 -1048.06 47.3612 583.939 117.644 142.959 PRESSAVG: 44654000 76.6737 21.8656 21.4085 21.8656 -36.2891 -19.2551 21.4085 -19.2551 7.8796 GPRESSAVG: 44654000 75.645 22.3516 20.3224 20.0063 -35.9003 -17.9624 19.4326 -21.0237 6.6722 TIMING: 44654000 CPU: 31560.3, 0.00839388/step Wall: 31560.3, 0.00839388/step, 12.4649 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44654000 1912.2129 10370.7110 6880.6088 93.0853 -67559.7133 -748.7006 0.0000 0.0000 21963.9060 -27087.8899 310.3830 -49051.7959 -26920.9277 311.2408 -402.4547 -402.6629 312204.4418 16.0881 15.4723 PRESSURE: 44654500 466.895 -25.2626 200.565 -25.2626 209.167 111.589 200.565 111.589 -247.353 GPRESSURE: 44654500 282.434 2.45876 189.804 -23.5475 297.124 135.443 418.963 275.115 -110.319 PRESSAVG: 44654500 15.813 38.0873 -38.8763 38.0873 -33.7767 44.6806 -38.8763 44.6806 13.151 GPRESSAVG: 44654500 15.9048 37.1206 -37.2779 39.6906 -32.1391 46.2968 -39.456 45.2448 13.1132 TIMING: 44654500 CPU: 31564.5, 0.00839476/step Wall: 31564.5, 0.00839476/step, 12.4651 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44654500 1914.8692 10353.5630 6788.8074 81.2556 -67994.3371 -545.6523 0.0000 0.0000 21936.0939 -27465.4004 309.9900 -49401.4943 -27291.1698 310.8335 142.9029 156.4134 310824.3011 -1.6042 -1.0403 LDB: ============= START OF LOAD BALANCING ============== 31568.5 LDB: ============== END OF LOAD BALANCING =============== 31568.5 LDB: =============== DONE WITH MIGRATION ================ 31568.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31568.8 LDB: Largest compute 754 load 0.039209 is 13.2% of average load 0.297885 LDB: Average compute 0.010246 is 3.4% of average load 0.297885 LDB: TIME 31568.8 LOAD: AVG 0.297885 MAX 0.318938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31568.8 LOAD: AVG 0.297885 MAX 0.318938 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31568.8 LOAD: AVG 0.297885 MAX 0.313513 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31568.8 LDB: =============== DONE WITH MIGRATION ================ 31568.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44655000 WRITING COORDINATES TO RESTART FILE AT STEP 44655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44655000 -87.074 -44.0407 -335.282 -44.0407 -569.166 134.757 -335.282 134.757 87.4011 GPRESSURE: 44655000 -34.8586 -271.364 -213.552 -178.064 -619.635 91.8777 -39.2823 -22.4621 143.059 PRESSAVG: 44655000 76.3846 -19.0268 -0.855927 -19.0268 -37.4399 -2.74596 -0.855927 -2.74596 1.64032 GPRESSAVG: 44655000 76.321 -17.4412 -0.991485 -20.5566 -39.1215 -3.71271 -0.212711 -1.91704 1.58279 TIMING: 44655000 CPU: 31568.8, 0.00846133/step Wall: 31568.8, 0.00846133/step, 12.5627 hours remaining, 3845.406250 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: 44655000 1856.4719 10601.2775 6871.1514 85.2229 -67698.7702 -777.5618 0.0000 0.0000 21893.7440 -27168.4643 309.3916 -49062.2083 -26998.6043 310.6175 -189.6131 -170.4780 310198.0066 13.5283 12.9274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44655000 PRESSURE: 44655500 -420.453 -42.3958 220.114 -42.3958 -71.2862 -12.2508 220.114 -12.2508 -342.651 GPRESSURE: 44655500 -394.913 -40.6787 252.445 45.506 -114.105 9.75761 53.8869 96.3966 -246.549 PRESSAVG: 44655500 49.8641 19.5046 -37.6364 19.5046 -35.1656 22.297 -37.6364 22.297 -4.1186 GPRESSAVG: 44655500 48.2217 18.4444 -35.4919 21.0616 -33.5862 22.7052 -37.8126 24.8951 -3.31931 TIMING: 44655500 CPU: 31573, 0.00845631/step Wall: 31573, 0.00845631/step, 12.5541 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44655500 1905.5480 10310.2701 6882.5433 99.4870 -68031.1566 -594.7688 0.0000 0.0000 22061.9230 -27366.1539 311.7682 -49428.0769 -27196.5321 311.9452 -278.1299 -251.8557 311035.2119 3.5266 3.7721 PRESSURE: 44656000 -200.631 -258.93 120.133 -258.93 -3.36163 55.5351 120.133 55.5351 -22.911 GPRESSURE: 44656000 36.0058 -132.854 174.175 -176.452 -65.7182 167.142 -164.224 -133.488 -58.6065 PRESSAVG: 44656000 73.9938 -52.4944 -66.3986 -52.4944 -45.3088 21.2463 -66.3986 21.2463 -0.779064 GPRESSAVG: 44656000 74.7799 -52.4424 -69.4447 -53.0902 -45.4037 19.3634 -68.4068 19.1686 -1.72529 TIMING: 44656000 CPU: 31577.3, 0.00860023/step Wall: 31577.3, 0.00860023/step, 12.7666 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44656000 1897.4783 10332.2129 6862.6733 87.8202 -67886.5646 -489.7937 0.0000 0.0000 21746.3277 -27449.8458 307.3083 -49196.1735 -27281.0798 310.1053 -75.6345 -29.4397 311646.0796 9.3020 9.2170 LDB: ============= START OF LOAD BALANCING ============== 31582.1 LDB: ============== END OF LOAD BALANCING =============== 31582.1 LDB: =============== DONE WITH MIGRATION ================ 31582.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31582.4 LDB: Largest compute 754 load 0.039975 is 13.4% of average load 0.297297 LDB: Average compute 0.010253 is 3.4% of average load 0.297297 LDB: TIME 31582.4 LOAD: AVG 0.297297 MAX 0.332843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31582.4 LOAD: AVG 0.297297 MAX 0.332843 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31582.4 LOAD: AVG 0.297297 MAX 0.312678 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31582.4 LDB: =============== DONE WITH MIGRATION ================ 31582.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44656500 -653.538 18.9964 255.123 18.9964 -235.083 13.7341 255.123 13.7341 95.3147 GPRESSURE: 44656500 -676.504 62.9941 347.288 -91.2845 46.0792 71.017 43.8558 6.99103 5.57153 PRESSAVG: 44656500 15.9584 -10.9839 -53.0944 -10.9839 4.10807 -56.7349 -53.0944 -56.7349 -15.9521 GPRESSAVG: 44656500 14.8212 -10.1994 -51.7949 -9.59276 4.57917 -55.4766 -52.8743 -56.48 -16.2913 TIMING: 44656500 CPU: 31581.5, 0.00842749/step Wall: 31581.5, 0.00842749/step, 12.509 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44656500 1868.1532 10361.5768 6823.2251 76.5111 -67750.8134 -813.3720 0.0000 0.0000 21844.2188 -27590.5004 308.6917 -49434.7192 -27419.4659 309.4667 -264.4355 -208.2845 311891.5025 1.3714 1.0363 PRESSURE: 44657000 -75.3802 234.45 -149.907 234.45 36.4264 -82.5487 -149.907 -82.5487 -75.0446 GPRESSURE: 44657000 -36.9428 121.993 -281.861 248.949 128.035 -57.7238 -115.009 -36.3463 -121.492 PRESSAVG: 44657000 -42.9987 43.6228 12.7722 43.6228 89.0853 -19.1156 12.7722 -19.1156 -34.2662 GPRESSAVG: 44657000 -42.4082 42.8332 12.743 44.5143 91.1073 -20.7298 11.7585 -17.3265 -34.071 TIMING: 44657000 CPU: 31585.7, 0.0083803/step Wall: 31585.7, 0.0083803/step, 12.4378 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44657000 1930.5887 10279.3684 6844.9401 86.1877 -68117.1386 -472.4435 0.0000 0.0000 21956.4898 -27492.0074 310.2782 -49448.4972 -27314.1352 309.6816 -37.9994 -10.1332 310190.4320 3.9401 4.8760 PRESSURE: 44657500 -475.819 161.615 291.412 161.615 -33.6787 -53.2687 291.412 -53.2687 -201.532 GPRESSURE: 44657500 -314.684 270.632 236.39 214.86 70.1167 13.7015 230.343 125.372 -345.555 PRESSAVG: 44657500 -40.6444 71.7966 -32.0518 71.7966 28.6499 39.7459 -32.0518 39.7459 -8.68462 GPRESSAVG: 44657500 -41.4179 70.5401 -32.3863 68.8791 27.8109 41.0184 -31.0453 37.2461 -10.1535 TIMING: 44657500 CPU: 31589.9, 0.0083303/step Wall: 31589.9, 0.0083303/step, 12.3624 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44657500 1860.9776 10358.8547 6853.6934 86.9411 -67930.8343 -617.8970 0.0000 0.0000 21780.7033 -27607.5613 307.7941 -49388.2646 -27442.4309 308.8786 -237.0100 -196.7075 311019.0074 -6.8930 -7.9202 LDB: ============= START OF LOAD BALANCING ============== 31595.5 LDB: ============== END OF LOAD BALANCING =============== 31595.5 LDB: =============== DONE WITH MIGRATION ================ 31595.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31595.8 LDB: Largest compute 754 load 0.042166 is 14.2% of average load 0.297190 LDB: Average compute 0.010230 is 3.4% of average load 0.297190 LDB: TIME 31595.8 LOAD: AVG 0.29719 MAX 0.323083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31595.8 LOAD: AVG 0.29719 MAX 0.323083 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31595.8 LOAD: AVG 0.29719 MAX 0.31253 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31595.8 LDB: =============== DONE WITH MIGRATION ================ 31595.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44658000 -58.3313 108.144 166.686 108.144 -81.7386 -416.413 166.686 -416.413 164.097 GPRESSURE: 44658000 59.0578 111.795 217.807 -152.715 -106.763 -392.979 159.981 -249.112 118.016 PRESSAVG: 44658000 -20.1671 30.3896 1.85239 30.3896 -13.4681 -51.9804 1.85239 -51.9804 0.461385 GPRESSAVG: 44658000 -19.6636 28.2124 0.393167 29.8016 -13.0752 -53.7826 1.46627 -50.5659 0.278102 TIMING: 44658000 CPU: 31594.1, 0.00841489/step Wall: 31594.1, 0.00841489/step, 12.4868 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44658000 1828.3339 10251.8473 6898.3994 75.9855 -67796.5439 -753.4491 0.0000 0.0000 21812.1180 -27683.3089 308.2381 -49495.4269 -27507.3440 308.4627 8.0090 23.4369 310145.0679 -11.0579 -10.8202 PRESSURE: 44658500 111.914 84.5685 195.47 84.5685 -456.89 26.5305 195.47 26.5305 -271.18 GPRESSURE: 44658500 32.3128 25.2828 187.164 185.302 -444.686 17.4858 278.652 395.985 -196.355 PRESSAVG: 44658500 -6.65831 43.4892 40.5648 43.4892 -1.83771 -29.1711 40.5648 -29.1711 1.62559 GPRESSAVG: 44658500 -8.50994 42.6568 39.1269 42.6985 -2.05279 -28.967 39.7156 -28.7951 3.21754 TIMING: 44658500 CPU: 31598.3, 0.00837897/step Wall: 31598.3, 0.00837897/step, 12.4323 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44658500 1884.4223 10399.9751 6839.2134 98.9624 -67786.5769 -775.4144 0.0000 0.0000 21747.6642 -27591.7539 307.3272 -49339.4181 -27427.6957 308.0875 -205.3856 -202.9095 310295.6474 -2.2901 -2.4484 PRESSURE: 44659000 88.0654 -300.087 -152.926 -300.087 165.103 415.898 -152.926 415.898 456.058 GPRESSURE: 44659000 74.3378 -370.173 80.6177 -214.87 246.143 426.488 -105.771 227.39 472.974 PRESSAVG: 44659000 -26.6086 45.949 5.80526 45.949 -3.04215 -21.1801 5.80526 -21.1801 -47.3837 GPRESSAVG: 44659000 -24.1397 47.1941 6.36141 48.7258 -3.23618 -21.6887 6.04617 -20.1335 -47.9298 TIMING: 44659000 CPU: 31602.4, 0.00832528/step Wall: 31602.4, 0.00832528/step, 12.3515 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44659000 1861.2277 10433.1395 6851.9747 85.6840 -67917.4341 -732.6132 0.0000 0.0000 21834.9147 -27583.1067 308.5602 -49418.0214 -27411.6543 309.3402 236.4088 264.4851 309382.2316 -25.6781 -25.1019 PRESSURE: 44659500 -246.23 211.506 177.045 211.506 195.391 251.244 177.045 251.244 8.97277 GPRESSURE: 44659500 -126.672 204.612 37.862 38.6847 111.312 228.833 101.939 402.907 -39.4728 PRESSAVG: 44659500 21.6502 42.7247 -2.02786 42.7247 -54.0565 -30.2329 -2.02786 -30.2329 -17.494 GPRESSAVG: 44659500 20.8719 42.1141 -2.04607 40.9286 -53.6939 -31.5186 -3.75188 -29.3294 -17.1663 TIMING: 44659500 CPU: 31606.6, 0.00834259/step Wall: 31606.6, 0.00834259/step, 12.376 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44659500 1934.5399 10376.8409 6839.0827 87.1696 -67783.1121 -748.1840 0.0000 0.0000 21784.1120 -27509.5510 307.8423 -49293.6630 -27336.7915 309.4551 -13.9552 -18.2777 310406.2456 -16.6334 -16.6628 LDB: ============= START OF LOAD BALANCING ============== 31608.8 LDB: ============== END OF LOAD BALANCING =============== 31608.8 LDB: =============== DONE WITH MIGRATION ================ 31608.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31609.2 LDB: Largest compute 144 load 0.038587 is 13.0% of average load 0.297626 LDB: Average compute 0.010238 is 3.4% of average load 0.297626 LDB: TIME 31609.2 LOAD: AVG 0.297626 MAX 0.32022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31609.2 LOAD: AVG 0.297626 MAX 0.32022 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31609.2 LOAD: AVG 0.297626 MAX 0.313619 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31609.2 LDB: =============== DONE WITH MIGRATION ================ 31609.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44660000 WRITING COORDINATES TO RESTART FILE AT STEP 44660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44660000 -142.225 107.207 -82.1044 107.207 -95.5257 -255.079 -82.1044 -255.079 -253.487 GPRESSURE: 44660000 -126.04 293.84 -233.533 44.2076 -41.3737 -285.442 -130.032 -319.13 -223.926 PRESSAVG: 44660000 11.782 2.90998 0.221377 2.90998 -12.7158 -84.4249 0.221377 -84.4249 29.463 GPRESSAVG: 44660000 11.7548 3.54856 -2.03226 4.67601 -12.4244 -82.97 2.53195 -84.2905 29.9798 TIMING: 44660000 CPU: 31610.8, 0.00846224/step Wall: 31610.8, 0.00846224/step, 12.5523 hours remaining, 3845.406250 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: 44660000 1863.2238 10314.0343 6849.9871 89.2290 -68020.8933 -667.1297 0.0000 0.0000 21885.2621 -27686.2867 309.2717 -49571.5487 -27500.9122 309.1648 -163.7456 -130.4465 310699.9324 9.5097 9.7701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44660000 PRESSURE: 44660500 451.566 188.451 245.932 188.451 -68.0633 -70.3786 245.932 -70.3786 257.296 GPRESSURE: 44660500 267.154 308.541 82.05 204.936 -28.0802 -24.0625 206.962 -91.2634 312.11 PRESSAVG: 44660500 -34.625 58.7263 -12.0885 58.7263 56.5802 -23.1262 -12.0885 -23.1262 -32.1249 GPRESSAVG: 44660500 -34.7443 58.8713 -12.7071 58.057 57.7505 -23.0324 -13.6667 -25.3059 -33.6436 TIMING: 44660500 CPU: 31615, 0.00842125/step Wall: 31615, 0.00842125/step, 12.4904 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44660500 1848.4277 10322.2356 6911.4181 89.1706 -68135.1226 -469.1552 0.0000 0.0000 21825.0989 -27607.9269 308.4215 -49433.0258 -27435.9924 308.7800 213.5997 183.7280 311141.9461 -3.3899 -3.5458 PRESSURE: 44661000 -471.467 384.018 -174.503 384.018 -662.005 -176.773 -174.503 -176.773 -513.665 GPRESSURE: 44661000 -433.872 323.933 -227.114 260.77 -616.004 -432.702 -71.0952 -82.404 -450.006 PRESSAVG: 44661000 31.1921 67.7345 7.49763 67.7345 -39.8074 -29.8546 7.49763 -29.8546 -3.85445 GPRESSAVG: 44661000 29.6863 68.2042 5.80775 65.7629 -38.9688 -30.0257 8.7066 -29.6192 -3.92005 TIMING: 44661000 CPU: 31619.3, 0.00843448/step Wall: 31619.3, 0.00843448/step, 12.5088 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44661000 1856.7764 10340.4564 6811.1343 85.7971 -67704.6553 -691.2032 0.0000 0.0000 21730.0812 -27571.6130 307.0788 -49301.6942 -27409.9105 308.2343 -549.0456 -499.9605 312040.2920 -4.1566 -4.4009 LDB: ============= START OF LOAD BALANCING ============== 31622.3 LDB: ============== END OF LOAD BALANCING =============== 31622.3 LDB: =============== DONE WITH MIGRATION ================ 31622.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31622.7 LDB: Largest compute 754 load 0.040816 is 13.7% of average load 0.296933 LDB: Average compute 0.010206 is 3.4% of average load 0.296933 LDB: TIME 31622.7 LOAD: AVG 0.296933 MAX 0.325897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31622.7 LOAD: AVG 0.296933 MAX 0.325897 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31622.7 LOAD: AVG 0.296933 MAX 0.312813 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31622.7 LDB: =============== DONE WITH MIGRATION ================ 31622.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44661500 643.214 185.504 253.212 185.504 -151.319 -224.773 253.212 -224.773 -284.971 GPRESSURE: 44661500 508.141 266.023 86.0068 175.62 -56.7713 -262.795 158.054 -276.146 -213.421 PRESSAVG: 44661500 71.8688 1.3854 -12.6897 1.3854 -29.9721 -46.7273 -12.6897 -46.7273 -14.5723 GPRESSAVG: 44661500 71.7619 2.15822 -11.1325 2.05892 -29.708 -47.6121 -12.7381 -47.2154 -14.1109 TIMING: 44661500 CPU: 31623.5, 0.00840099/step Wall: 31623.5, 0.00840099/step, 12.458 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44661500 1817.2712 10283.7878 6868.4146 81.3831 -67297.5548 -793.6005 0.0000 0.0000 21817.2163 -27223.0823 308.3101 -49040.2986 -27044.5094 309.6348 68.9749 79.3160 310510.7097 9.1082 9.3143 PRESSURE: 44662000 -160.63 228.228 -63.7866 228.228 160.575 158.318 -63.7866 158.318 54.0758 GPRESSURE: 44662000 -200.86 208.911 -38.9993 207.552 134.567 128.077 -97.0451 67.1263 181.947 PRESSAVG: 44662000 15.8124 44.9438 -29.9161 44.9438 -31.6621 -77.3013 -29.9161 -77.3013 7.76668 GPRESSAVG: 44662000 14.5897 44.8295 -30.8453 45.598 -30.588 -78.0081 -30.5145 -77.4373 7.49504 TIMING: 44662000 CPU: 31627.7, 0.00839289/step Wall: 31627.7, 0.00839289/step, 12.4448 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44662000 1829.5058 10442.4920 6863.8448 74.5227 -67614.9567 -699.6784 0.0000 0.0000 22084.7944 -27019.4754 312.0914 -49104.2698 -26846.8320 311.5421 18.0068 38.5514 309381.0695 -2.6943 -2.8344 PRESSURE: 44662500 726.321 -293.869 -361.824 -293.869 472.45 -311.887 -361.824 -311.887 33.5276 GPRESSURE: 44662500 818.798 -19.0065 -348.924 -331.025 306.854 -119.611 -257.035 -440.278 70.7845 PRESSAVG: 44662500 34.9487 -13.5525 -69.5412 -13.5525 -44.4488 -20.6761 -69.5412 -20.6761 17.9961 GPRESSAVG: 44662500 34.8438 -14.5364 -71.2081 -15.3875 -43.1421 -20.092 -69.9101 -22.087 19.5705 TIMING: 44662500 CPU: 31631.9, 0.00840498/step Wall: 31631.9, 0.00840498/step, 12.4616 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44662500 1857.9059 10386.3179 6899.1870 73.5608 -67414.5787 -734.7870 0.0000 0.0000 21997.8677 -26934.5264 310.8630 -48932.3941 -26769.5802 312.5517 410.7661 398.8121 310164.3639 2.8320 3.7574 LDB: ============= START OF LOAD BALANCING ============== 31635.8 LDB: ============== END OF LOAD BALANCING =============== 31635.8 LDB: =============== DONE WITH MIGRATION ================ 31635.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31636.1 LDB: Largest compute 2954 load 0.038622 is 13.0% of average load 0.296248 LDB: Average compute 0.010194 is 3.4% of average load 0.296248 LDB: TIME 31636.1 LOAD: AVG 0.296248 MAX 0.324783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31636.1 LOAD: AVG 0.296248 MAX 0.324783 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31636.1 LOAD: AVG 0.296248 MAX 0.31244 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31636.1 LDB: =============== DONE WITH MIGRATION ================ 31636.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44663000 -710.787 66.5861 -25.0725 66.5861 112.78 -41.8883 -25.0725 -41.8883 -18.0956 GPRESSURE: 44663000 -476.978 191.401 117.24 79.2154 -134.133 75.8872 -165.538 -153.521 -55.5572 PRESSAVG: 44663000 13.0879 -30.5033 -13.2832 -30.5033 3.95711 -36.1176 -13.2832 -36.1176 -36.2592 GPRESSAVG: 44663000 13.1961 -30.2791 -15.4041 -32.6801 5.78245 -35.3619 -12.0081 -34.1232 -36.9705 TIMING: 44663000 CPU: 31636.1, 0.00848625/step Wall: 31636.1, 0.00848625/step, 12.5809 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44663000 1848.5686 10316.9837 6861.5008 77.9618 -67613.7270 -811.6151 0.0000 0.0000 21874.7207 -27445.6065 309.1227 -49320.3272 -27274.5437 311.2230 -205.3675 -222.2226 310307.8423 -6.4048 -5.9973 PRESSURE: 44663500 -241.578 -6.90133 316.185 -6.90133 -103.655 103.112 316.185 103.112 400.96 GPRESSURE: 44663500 -115.181 -250.326 195.887 -233.683 -127.687 59.671 369.937 422.224 368.939 PRESSAVG: 44663500 -41.5215 -16.8481 -4.77922 -16.8481 -9.73381 -25.6136 -4.77922 -25.6136 2.2094 GPRESSAVG: 44663500 -40.8481 -16.6828 -3.39664 -18.7804 -9.54822 -27.1046 -3.52999 -24.5406 3.01617 TIMING: 44663500 CPU: 31640.3, 0.0083792/step Wall: 31640.3, 0.0083792/step, 12.421 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44663500 1829.3336 10476.8675 6870.7177 88.4625 -67824.1606 -689.0760 0.0000 0.0000 21935.9493 -27311.9060 309.9880 -49247.8553 -27145.4423 309.8362 18.5758 42.0240 309902.5729 -16.3486 -15.7934 PRESSURE: 44664000 -124.609 94.5179 307.375 94.5179 -69.4347 -33.5498 307.375 -33.5498 185.344 GPRESSURE: 44664000 1.88416 141.092 326.734 94.1143 -106.78 -141.403 199.227 24.4643 155.195 PRESSAVG: 44664000 -40.6797 17.3911 55.6164 17.3911 52.5759 21.2579 55.6164 21.2579 4.66194 GPRESSAVG: 44664000 -39.8968 17.4864 55.8909 18.3815 51.3087 20.326 53.2568 20.8733 3.69443 TIMING: 44664000 CPU: 31644.5, 0.00837275/step Wall: 31644.5, 0.00837275/step, 12.4103 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44664000 1809.8608 10265.2127 6881.9854 88.8791 -67831.9892 -681.3883 0.0000 0.0000 22009.1226 -27458.3168 311.0220 -49467.4394 -27286.8728 310.0490 -2.8999 16.7663 309904.2161 5.5194 5.0355 LDB: ============= START OF LOAD BALANCING ============== 31649.2 LDB: ============== END OF LOAD BALANCING =============== 31649.2 LDB: =============== DONE WITH MIGRATION ================ 31649.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31649.5 LDB: Largest compute 3187 load 0.039535 is 13.3% of average load 0.297211 LDB: Average compute 0.010207 is 3.4% of average load 0.297211 LDB: TIME 31649.5 LOAD: AVG 0.297211 MAX 0.320598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31649.5 LOAD: AVG 0.297211 MAX 0.320598 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31649.5 LOAD: AVG 0.297211 MAX 0.31346 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31649.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31649.6 PRESSURE: 44664500 420.9 465.944 -288.289 465.944 558.494 160.749 -288.289 160.749 731.418 GPRESSURE: 44664500 389.102 411.845 -194.741 287.069 795.132 148.124 -279.809 197.644 543.35 PRESSAVG: 44664500 -43.6472 92.0971 58.1216 92.0971 50.8225 -6.68157 58.1216 -6.68157 -9.64741 GPRESSAVG: 44664500 -43.8307 92.9865 57.4719 90.995 50.2511 -6.20369 61.3361 -7.87977 -8.03614 TIMING: 44664500 CPU: 31648.6, 0.00835265/step Wall: 31648.6, 0.00835265/step, 12.3793 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44664500 1829.1535 10364.7686 6850.3195 86.9674 -67961.4983 -405.2487 0.0000 0.0000 22209.1321 -27026.4058 313.8485 -49235.5379 -26854.5976 310.6677 570.2710 575.8617 310156.2334 -0.8240 -0.5386 WRITING COORDINATES TO DCD FILE AT STEP 44665000 WRITING COORDINATES TO RESTART FILE AT STEP 44665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44665000 -290.377 58.2775 -245.276 58.2775 -420.115 -230.005 -245.276 -230.005 -18.812 GPRESSURE: 44665000 -261.845 -113.627 -104.466 17.6224 -454.018 -232.463 -190.945 -39.1022 20.0658 PRESSAVG: 44665000 52.1471 76.2396 28.4699 76.2396 -14.6593 -74.4634 28.4699 -74.4634 -16.3598 GPRESSAVG: 44665000 50.9825 78.2712 27.9504 78.7841 -17.02 -73.9024 26.9148 -72.5844 -15.6455 TIMING: 44665000 CPU: 31652.8, 0.0083771/step Wall: 31652.8, 0.0083771/step, 12.4144 hours remaining, 3845.406250 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: 44665000 1869.6446 10344.0683 6844.6512 90.1096 -67637.3267 -786.9412 0.0000 0.0000 22057.4211 -27218.3731 311.7046 -49275.7942 -27031.8242 311.5060 -243.1015 -231.9323 311191.9604 7.0427 6.1057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44665000 PRESSURE: 44665500 178.067 312.466 32.3593 312.466 271.83 -322.302 32.3593 -322.302 -224.01 GPRESSURE: 44665500 267.297 92.5739 77.7153 533.059 223.424 -130.24 -51.789 -6.93961 -220.371 PRESSAVG: 44665500 18.7944 64.83 86.2017 64.83 -28.2105 -18.8945 86.2017 -18.8945 7.42764 GPRESSAVG: 44665500 20.2269 63.9609 87.8895 65.8815 -25.7446 -18.6186 87.0211 -19.7385 6.4859 TIMING: 44665500 CPU: 31657, 0.00837169/step Wall: 31657, 0.00837169/step, 12.4052 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44665500 1902.8256 10287.6741 6819.5105 75.9695 -67936.8838 -440.0072 0.0000 0.0000 21863.0925 -27427.8187 308.9584 -49290.9112 -27268.4468 309.7388 75.2956 90.1168 311120.4000 -0.6628 0.3227 LDB: ============= START OF LOAD BALANCING ============== 31662.6 LDB: ============== END OF LOAD BALANCING =============== 31662.6 LDB: =============== DONE WITH MIGRATION ================ 31662.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31662.9 LDB: Largest compute 754 load 0.039446 is 13.3% of average load 0.296399 LDB: Average compute 0.010182 is 3.4% of average load 0.296399 LDB: TIME 31663 LOAD: AVG 0.296399 MAX 0.330713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31663 LOAD: AVG 0.296399 MAX 0.330713 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31663 LOAD: AVG 0.296399 MAX 0.312445 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31663 LDB: =============== DONE WITH MIGRATION ================ 31663 Info: useSync: 1 useProxySync: 0 PRESSURE: 44666000 10.5329 109.035 81.0492 109.035 51.0882 -358.148 81.0492 -358.148 -704.442 GPRESSURE: 44666000 -11.5548 9.03205 27.3369 -6.55682 45.4021 -350.187 179.999 -202.27 -602.212 PRESSAVG: 44666000 62.0671 52.4533 -10.7165 52.4533 -6.27381 -9.54782 -10.7165 -9.54782 -38.4429 GPRESSAVG: 44666000 62.6212 53.8542 -9.42035 51.0462 -7.4686 -11.1397 -10.9626 -10.6142 -38.4777 TIMING: 44666000 CPU: 31661.2, 0.00841044/step Wall: 31661.2, 0.00841045/step, 12.4615 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44666000 1842.8601 10340.6250 6832.1033 96.0003 -67704.2408 -657.2788 0.0000 0.0000 21955.8399 -27294.0910 310.2691 -49249.9309 -27127.3050 309.7105 -214.2736 -189.4549 311610.2804 5.7835 5.5583 PRESSURE: 44666500 83.2502 32.5786 315.369 32.5786 -297.619 -220.956 315.369 -220.956 62.0066 GPRESSURE: 44666500 19.0937 53.8682 176.346 47.578 -236.293 -247.239 410.241 8.69821 161.601 PRESSAVG: 44666500 -52.2196 -26.0875 -2.24541 -26.0875 -6.39054 -17.6923 -2.24541 -17.6923 -0.161989 GPRESSAVG: 44666500 -50.5637 -26.9973 -3.53268 -25.9608 -7.05861 -17.5214 -3.6421 -16.0398 1.00831 TIMING: 44666500 CPU: 31665.4, 0.00835705/step Wall: 31665.4, 0.00835705/step, 12.3812 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44666500 1895.0172 10276.7494 6846.6488 75.9657 -67703.6877 -628.0644 0.0000 0.0000 22003.6739 -27233.6971 310.9450 -49237.3710 -27058.3194 310.0504 -50.7874 -18.5329 311080.1654 -19.5907 -18.8713 PRESSURE: 44667000 139.802 -207.602 -92.9208 -207.602 -573.146 -36.1875 -92.9208 -36.1875 -445.272 GPRESSURE: 44667000 185.405 -174.633 -113.8 -184.937 -487.795 -29.4574 -150.382 156.953 -498.116 PRESSAVG: 44667000 28.077 39.2207 38.1242 39.2207 -23.1044 -90.637 38.1242 -90.637 3.79576 GPRESSAVG: 44667000 28.7641 38.701 40.1174 39.3954 -22.8897 -90.0133 35.9565 -91.2127 4.70195 TIMING: 44667000 CPU: 31669.6, 0.00835748/step Wall: 31669.6, 0.00835748/step, 12.3807 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44667000 1875.6017 10397.7807 6860.2146 78.0873 -67764.2387 -643.6096 0.0000 0.0000 22071.9109 -27124.2531 311.9093 -49196.1639 -26947.4203 311.0559 -292.8721 -266.8352 311120.4778 2.9228 3.5255 PRESSURE: 44667500 405.983 152.767 -262.539 152.767 -80.0442 -65.8797 -262.539 -65.8797 187.032 GPRESSURE: 44667500 293.669 255.559 -266.955 258.38 38.1025 -68.4194 -217.048 -92.3461 197.32 PRESSAVG: 44667500 9.86141 48.0477 -41.5145 48.0477 -45.7994 -45.2086 -41.5145 -45.2086 26.0582 GPRESSAVG: 44667500 11.24 50.822 -42.9909 48.2618 -46.6889 -44.7067 -40.2919 -43.8321 24.6205 TIMING: 44667500 CPU: 31673.8, 0.00840154/step Wall: 31673.8, 0.00840154/step, 12.4448 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44667500 1816.0495 10257.3465 6819.9774 71.6476 -67838.6401 -646.5241 0.0000 0.0000 21999.5875 -27520.5558 310.8873 -49520.1433 -27342.6912 309.3599 170.9902 176.3638 312040.4970 -3.2933 -3.6095 LDB: ============= START OF LOAD BALANCING ============== 31676 LDB: ============== END OF LOAD BALANCING =============== 31676 LDB: =============== DONE WITH MIGRATION ================ 31676 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31676.4 LDB: Largest compute 754 load 0.036329 is 12.3% of average load 0.295812 LDB: Average compute 0.010174 is 3.4% of average load 0.295812 LDB: TIME 31676.4 LOAD: AVG 0.295812 MAX 0.323057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31676.4 LOAD: AVG 0.295812 MAX 0.323057 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31676.4 LOAD: AVG 0.295812 MAX 0.311784 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31676.4 LDB: =============== DONE WITH MIGRATION ================ 31676.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44668000 795.884 -589.525 -16.7276 -589.525 833.582 -16.1236 -16.7276 -16.1236 869.107 GPRESSURE: 44668000 960.622 -321.261 -205.116 -592.532 853.174 -28.8293 -73.1436 52.6193 735.057 PRESSAVG: 44668000 69.8081 -2.58262 -59.1162 -2.58262 -5.59079 57.0436 -59.1162 57.0436 -36.2469 GPRESSAVG: 44668000 68.9427 -2.27212 -58.3287 -5.12736 -5.23406 58.0156 -58.9687 55.6852 -35.9532 TIMING: 44668000 CPU: 31678, 0.00842949/step Wall: 31678, 0.00842949/step, 12.485 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44668000 1864.7628 10391.1763 6875.4873 84.3427 -67855.0878 -403.8762 0.0000 0.0000 22000.8047 -27042.3902 310.9045 -49043.1949 -26874.8614 310.7843 832.8576 849.6173 310410.1375 9.3235 9.2518 PRESSURE: 44668500 47.9005 -287.254 -340.013 -287.254 -792.232 240.733 -340.013 240.733 -185.822 GPRESSURE: 44668500 -151.485 -218.435 -516.764 -266.147 -597.952 223.005 -123.139 467.14 -173.73 PRESSAVG: 44668500 26.0726 -21.1985 25.9011 -21.1985 -47.4737 36.9991 25.9011 36.9991 -16.4819 GPRESSAVG: 44668500 26.0319 -20.8391 27.9766 -19.9386 -47.9023 34.5546 25.6729 37.2353 -16.1235 TIMING: 44668500 CPU: 31682.2, 0.00836146/step Wall: 31682.2, 0.00836146/step, 12.3831 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44668500 1822.0541 10243.8867 6848.6215 88.5943 -67432.0832 -836.4526 0.0000 0.0000 22039.0853 -27226.2940 311.4454 -49265.3793 -27046.7348 311.2195 -310.0513 -307.7224 312177.1008 -12.6277 -12.6646 PRESSURE: 44669000 508.944 -123.87 -8.22369 -123.87 204.698 84.3665 -8.22369 84.3665 -228.124 GPRESSURE: 44669000 359.899 -187.787 13.1489 -173.703 99.8883 238.319 -111.82 176.979 -6.92133 PRESSAVG: 44669000 57.1489 27.5983 -22.5126 27.5983 -88.2067 -43.9024 -22.5126 -43.9024 4.5163 GPRESSAVG: 44669000 55.4784 24.8818 -21.5939 30.5308 -87.2206 -42.7869 -23.713 -42.5208 5.49295 TIMING: 44669000 CPU: 31686.4, 0.00840009/step Wall: 31686.4, 0.00840009/step, 12.4391 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44669000 1836.3201 10386.5730 6841.8274 84.0371 -67645.6465 -611.4680 0.0000 0.0000 22019.3876 -27088.9693 311.1671 -49108.3569 -26909.6368 311.3868 161.8391 150.9552 311199.5704 -8.8471 -8.7497 LDB: ============= START OF LOAD BALANCING ============== 31689.5 LDB: ============== END OF LOAD BALANCING =============== 31689.5 LDB: =============== DONE WITH MIGRATION ================ 31689.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31689.8 LDB: Largest compute 3217 load 0.038209 is 12.9% of average load 0.297262 LDB: Average compute 0.010211 is 3.4% of average load 0.297262 LDB: TIME 31689.8 LOAD: AVG 0.297262 MAX 0.323252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31689.8 LOAD: AVG 0.297262 MAX 0.323252 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31689.8 LOAD: AVG 0.297262 MAX 0.313497 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31689.8 LDB: =============== DONE WITH MIGRATION ================ 31689.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44669500 -65.9912 320.529 -16.362 320.529 -237.169 -104.691 -16.362 -104.691 -84.6224 GPRESSURE: 44669500 -72.6177 285.719 88.3215 311.607 -258.123 -317.552 -92.5264 8.23693 -33.7224 PRESSAVG: 44669500 52.6352 79.2568 19.0892 79.2568 -58.1118 49.9507 19.0892 49.9507 -2.67761 GPRESSAVG: 44669500 54.5541 78.862 21.1398 77.948 -58.2471 49.2031 17.1523 49.0944 -4.51585 TIMING: 44669500 CPU: 31690.6, 0.00844551/step Wall: 31690.6, 0.00844551/step, 12.5052 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44669500 1934.9158 10208.2240 6830.2853 78.2350 -67618.0931 -711.7031 0.0000 0.0000 22159.3107 -27118.8254 313.1444 -49278.1361 -26935.4008 310.5379 -129.2609 -121.4876 310936.3659 -2.7181 -2.7363 WRITING COORDINATES TO DCD FILE AT STEP 44670000 WRITING COORDINATES TO RESTART FILE AT STEP 44670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44670000 -209.117 25.8025 -474.409 25.8025 -190.566 -175.258 -474.409 -175.258 -192.967 GPRESSURE: 44670000 -358.452 204.875 -580.201 169.841 -93.6691 -70.8884 -295.642 -269.964 -86.7691 PRESSAVG: 44670000 9.24442 4.45117 -19.7877 4.45117 3.49617 1.23072 -19.7877 1.23072 -4.57681 GPRESSAVG: 44670000 6.95109 1.98847 -18.6084 6.21346 2.65805 0.49713 -18.4857 1.37609 -4.56779 TIMING: 44670000 CPU: 31694.8, 0.00846144/step Wall: 31694.8, 0.00846145/step, 12.5276 hours remaining, 3845.406250 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: 44670000 1922.8837 10405.5549 6884.9606 93.3857 -67696.5844 -583.9678 0.0000 0.0000 21943.7333 -27030.0340 310.0980 -48973.7673 -26860.6603 310.9856 -197.5499 -179.6301 310969.0771 2.7213 1.6805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44670000 PRESSURE: 44670500 424.765 -15.315 -313.523 -15.315 60.458 140.537 -313.523 140.537 61.2866 GPRESSURE: 44670500 362.97 -216.728 -274.802 -203.382 186.045 183.552 -277.619 237.462 108.458 PRESSAVG: 44670500 62.353 -26.58 -3.07685 -26.58 -82.22 22.18 -3.07685 22.18 -17.0137 GPRESSAVG: 44670500 63.4002 -26.2022 -3.50972 -24.517 -84.4164 21.7894 -2.62886 23.1218 -15.4667 TIMING: 44670500 CPU: 31699.1, 0.00857295/step Wall: 31699.1, 0.00857295/step, 12.6915 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44670500 1850.7207 10316.7341 6896.3459 79.1728 -67907.6543 -541.2410 0.0000 0.0000 22070.3453 -27235.5765 311.8872 -49305.9218 -27056.2450 310.8759 182.1698 219.1577 311217.4338 -12.2936 -12.1610 LDB: ============= START OF LOAD BALANCING ============== 31703 LDB: ============== END OF LOAD BALANCING =============== 31703 LDB: =============== DONE WITH MIGRATION ================ 31703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31703.4 LDB: Largest compute 754 load 0.038792 is 13.1% of average load 0.296914 LDB: Average compute 0.010193 is 3.4% of average load 0.296914 LDB: TIME 31703.4 LOAD: AVG 0.296914 MAX 0.317801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31703.4 LOAD: AVG 0.296914 MAX 0.317801 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31703.4 LOAD: AVG 0.296914 MAX 0.31304 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31703.4 LDB: =============== DONE WITH MIGRATION ================ 31703.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44671000 -702.491 150.544 291.822 150.544 -321.66 -61.0493 291.822 -61.0493 -50.8545 GPRESSURE: 44671000 -536.097 168.31 144.936 -81.8824 -364.889 27.4959 321.887 114.838 -123.472 PRESSAVG: 44671000 20.9755 16.6598 -30.4816 16.6598 -0.197686 103.857 -30.4816 103.857 -11.3342 GPRESSAVG: 44671000 19.7316 17.663 -29.9123 15.4079 -0.259074 104.176 -30.9888 101.45 -9.10115 TIMING: 44671000 CPU: 31703.3, 0.00844934/step Wall: 31703.3, 0.00844934/step, 12.5074 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44671000 1865.5516 10288.0348 6824.6471 86.9245 -67608.5326 -797.9029 0.0000 0.0000 21806.4795 -27534.7980 308.1584 -49341.2775 -27368.4723 309.8893 -358.3354 -341.4860 310021.8448 3.1479 3.4571 PRESSURE: 44671500 191.621 -31.3205 -54.7151 -31.3205 -352.583 -459.637 -54.7151 -459.637 17.7818 GPRESSURE: 44671500 250.259 -47.5153 91.1472 -101.734 -343.463 -389.436 -153.154 -465.034 70.5822 PRESSAVG: 44671500 17.94 13.5428 -64.768 13.5428 -38.778 22.7625 -64.768 22.7625 -9.07725 GPRESSAVG: 44671500 20.199 11.4162 -63.7976 16.0442 -38.4826 22.6888 -65.2571 22.4464 -11.1093 TIMING: 44671500 CPU: 31707.5, 0.00839684/step Wall: 31707.5, 0.00839684/step, 12.4285 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44671500 1827.5748 10260.0943 6865.4169 76.4385 -68009.3603 -545.4403 0.0000 0.0000 21929.8851 -27595.3909 309.9023 -49525.2760 -27422.2960 309.1484 -47.7266 -7.5405 310751.9393 -9.9718 -9.7976 PRESSURE: 44672000 386.877 -27.4208 -660.854 -27.4208 328.929 472.14 -660.854 472.14 213.289 GPRESSURE: 44672000 489.617 28.5859 -611.78 -77.2904 234.76 389.826 -594.109 318.778 267.615 PRESSAVG: 44672000 60.7512 43.5401 -9.21763 43.5401 -9.68527 36.2333 -9.21763 36.2333 -36.1687 GPRESSAVG: 44672000 58.0007 46.6443 -10.085 43.5562 -8.53899 35.5921 -8.01244 39.368 -35.3718 TIMING: 44672000 CPU: 31711.8, 0.0084283/step Wall: 31711.8, 0.0084283/step, 12.4739 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44672000 1883.1908 10277.7839 6876.4583 80.5749 -67679.7569 -758.8533 0.0000 0.0000 22034.8136 -27285.7887 311.3851 -49320.6023 -27127.0515 310.2693 309.6984 330.6640 310060.4146 4.9657 4.6966 LDB: ============= START OF LOAD BALANCING ============== 31716.5 LDB: ============== END OF LOAD BALANCING =============== 31716.5 LDB: =============== DONE WITH MIGRATION ================ 31716.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31716.8 LDB: Largest compute 3187 load 0.040542 is 13.7% of average load 0.296736 LDB: Average compute 0.010224 is 3.4% of average load 0.296736 LDB: TIME 31716.8 LOAD: AVG 0.296736 MAX 0.324467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31716.8 LOAD: AVG 0.296736 MAX 0.324467 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31716.8 LOAD: AVG 0.296736 MAX 0.312994 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31716.9 LDB: =============== DONE WITH MIGRATION ================ 31716.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44672500 -152.727 356.244 132.985 356.244 503.135 -29.1295 132.985 -29.1295 -266.394 GPRESSURE: 44672500 36.1626 205.982 -56.8762 520.701 460.684 -154.687 7.48419 -195.567 -341.962 PRESSAVG: 44672500 79.0373 64.6144 33.8738 64.6144 -105.958 76.3944 33.8738 76.3944 15.8617 GPRESSAVG: 44672500 77.5023 66.1398 31.412 63.3909 -107.403 77.8533 35.3034 76.0084 15.6403 TIMING: 44672500 CPU: 31716, 0.00839937/step Wall: 31716, 0.00839937/step, 12.4299 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44672500 1861.5521 10283.3393 6844.2627 76.9472 -67722.1721 -688.9116 0.0000 0.0000 22006.1122 -27338.8701 310.9795 -49344.9823 -27168.6087 309.3505 28.0047 51.6284 310117.1509 -3.6863 -4.7535 PRESSURE: 44673000 313.603 -339.719 -226.289 -339.719 -112.192 200.216 -226.289 200.216 548.768 GPRESSURE: 44673000 369.634 -322.694 -19.8628 -283.02 -37.5886 168.717 -127.923 261.219 397.03 PRESSAVG: 44673000 18.1322 -16.5708 9.79355 -16.5708 -23.5802 10.6679 9.79355 10.6679 6.81665 GPRESSAVG: 44673000 16.8849 -17.5763 12.0181 -14.6171 -23.4366 10.8166 8.07641 11.911 7.41325 TIMING: 44673000 CPU: 31720.1, 0.00837132/step Wall: 31720.1, 0.00837132/step, 12.3872 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44673000 1885.6149 10330.0074 6863.4192 81.9877 -67796.3910 -662.1693 0.0000 0.0000 21877.2159 -27420.3152 309.1580 -49297.5311 -27254.5959 309.2501 250.0597 243.0253 311309.5922 0.4562 0.2872 PRESSURE: 44673500 -515.145 199.647 -117.745 199.647 -165.368 -156.836 -117.745 -156.836 -60.5102 GPRESSURE: 44673500 -528.268 160.925 -14.2768 253.666 -192.112 -302.511 -42.2744 3.06245 -22.9349 PRESSAVG: 44673500 65.8286 0.872116 -93.523 0.872116 -45.475 29.8889 -93.523 29.8889 -10.7135 GPRESSAVG: 44673500 66.5325 -0.227315 -95.1588 0.0693068 -47.2015 29.79 -94.3472 31.3944 -12.0294 TIMING: 44673500 CPU: 31724.4, 0.00843256/step Wall: 31724.4, 0.00843256/step, 12.4767 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44673500 1882.5422 10314.6957 6851.2329 87.2057 -67762.0885 -603.1413 0.0000 0.0000 21934.0908 -27295.4625 309.9617 -49229.5532 -27134.8755 309.8095 -247.0078 -247.7715 311031.3979 3.2134 2.4338 LDB: ============= START OF LOAD BALANCING ============== 31730 LDB: ============== END OF LOAD BALANCING =============== 31730 LDB: =============== DONE WITH MIGRATION ================ 31730 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31730.3 LDB: Largest compute 754 load 0.038181 is 12.8% of average load 0.297593 LDB: Average compute 0.010221 is 3.4% of average load 0.297593 LDB: TIME 31730.3 LOAD: AVG 0.297593 MAX 0.326138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31730.3 LOAD: AVG 0.297593 MAX 0.326138 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31730.3 LOAD: AVG 0.297593 MAX 0.313708 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31730.3 LDB: =============== DONE WITH MIGRATION ================ 31730.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44674000 -281.472 276.407 -77.078 276.407 -141.012 -248.085 -77.078 -248.085 31.2179 GPRESSURE: 44674000 -246.74 108.195 -175.069 355.778 -64.6448 -135.873 -5.25071 -449.607 -71.2919 PRESSAVG: 44674000 68.7563 39.0974 36.2678 39.0974 -100.164 9.01314 36.2678 9.01314 -3.31781 GPRESSAVG: 44674000 67.6238 41.0418 37.8867 38.1014 -99.0073 8.85308 36.0201 8.98023 -6.87684 TIMING: 44674000 CPU: 31728.6, 0.00842929/step Wall: 31728.6, 0.00842929/step, 12.4707 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44674000 1908.6571 10459.4560 6843.7420 80.9828 -67777.3346 -661.5281 0.0000 0.0000 21908.9381 -27237.0867 309.6063 -49146.0249 -27059.5673 309.4516 -130.4221 -127.5590 311080.1092 -11.5752 -12.7535 PRESSURE: 44674500 145.596 209.056 -221.896 209.056 58.1515 176.434 -221.896 176.434 75.3493 GPRESSURE: 44674500 73.6937 218.504 -188.013 415.585 -41.633 223.177 -91.1922 214.902 275.943 PRESSAVG: 44674500 96.5272 -45.754 5.08981 -45.754 -96.7288 40.1859 5.08981 40.1859 -3.40855 GPRESSAVG: 44674500 95.8939 -46.4327 3.4195 -43.9026 -97.1978 41.7881 7.76063 38.3583 -2.56535 TIMING: 44674500 CPU: 31732.8, 0.00835946/step Wall: 31732.8, 0.00835946/step, 12.3662 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44674500 1858.6091 10334.9384 6835.4400 84.4789 -67946.4019 -367.2128 0.0000 0.0000 21748.8565 -27451.2920 307.3441 -49200.1484 -27281.3935 310.7110 93.0322 102.6677 310680.4843 -1.2034 -1.2898 WRITING COORDINATES TO DCD FILE AT STEP 44675000 WRITING COORDINATES TO RESTART FILE AT STEP 44675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44675000 36.7207 -12.8395 -7.84661 -12.8395 -322.255 38.215 -7.84661 38.215 -508.929 GPRESSURE: 44675000 -213.61 -113.477 -216.359 63.0551 -160.408 57.257 158.821 68.0717 -335.589 PRESSAVG: 44675000 -2.60433 -43.5877 -46.1666 -43.5877 -81.5542 52.5663 -46.1666 52.5663 -18.3725 GPRESSAVG: 44675000 -2.77052 -41.2548 -47.5917 -43.6843 -81.4267 52.5093 -46.4617 53.5836 -19.0741 TIMING: 44675000 CPU: 31737, 0.00840652/step Wall: 31737, 0.00840652/step, 12.4346 hours remaining, 3845.406250 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: 44675000 1826.4601 10373.1824 6869.5823 77.3837 -67793.0122 -634.6248 0.0000 0.0000 21886.2956 -27394.7328 309.2863 -49281.0284 -27226.0623 308.7055 -264.8211 -236.5359 311405.4738 -34.1770 -34.4238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44675000 PRESSURE: 44675500 -18.4804 109.517 28.5221 109.517 149.646 -261.556 28.5221 -261.556 325.409 GPRESSURE: 44675500 -13.8501 93.0366 14.8801 -24.1259 236.552 -461.906 -45.5194 -236.503 262.125 PRESSAVG: 44675500 26.8954 27.0548 66.1538 27.0548 -39.0783 19.9147 66.1538 19.9147 -2.86759 GPRESSAVG: 44675500 28.8893 26.1576 64.3147 29.9343 -39.3699 20.5368 67.0835 20.1792 -4.365 TIMING: 44675500 CPU: 31741.2, 0.00838848/step Wall: 31741.2, 0.00838848/step, 12.4068 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44675500 1890.9334 10255.1837 6904.7099 75.5385 -67885.3941 -506.2054 0.0000 0.0000 21940.4333 -27324.8007 310.0513 -49265.2339 -27154.7220 309.9594 152.1916 161.6091 310430.8696 -5.0168 -4.9486 LDB: ============= START OF LOAD BALANCING ============== 31743.4 LDB: ============== END OF LOAD BALANCING =============== 31743.4 LDB: =============== DONE WITH MIGRATION ================ 31743.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31743.7 LDB: Largest compute 754 load 0.039598 is 13.3% of average load 0.296790 LDB: Average compute 0.010219 is 3.4% of average load 0.296790 LDB: TIME 31743.7 LOAD: AVG 0.29679 MAX 0.322842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31743.7 LOAD: AVG 0.29679 MAX 0.322842 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31743.7 LOAD: AVG 0.29679 MAX 0.312767 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31743.7 LDB: =============== DONE WITH MIGRATION ================ 31743.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44676000 -215.231 -22.1212 -346.877 -22.1212 -560.685 -177.057 -346.877 -177.057 -160.425 GPRESSURE: 44676000 -346.456 -79.7194 -323.031 -208.773 -437.268 -161.03 -322.423 -199.262 -125.021 PRESSAVG: 44676000 63.2254 -13.3024 16.7151 -13.3024 -26.6511 -42.3838 16.7151 -42.3838 -2.49069 GPRESSAVG: 44676000 61.5015 -11.5684 18.4619 -12.5279 -26.8102 -43.2156 16.7955 -39.8796 -2.12963 TIMING: 44676000 CPU: 31745.3, 0.00838131/step Wall: 31745.3, 0.00838131/step, 12.395 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44676000 1879.2779 10359.2251 6907.2122 77.1825 -67823.2389 -620.3722 0.0000 0.0000 22014.4872 -27206.2262 311.0978 -49220.7134 -27039.4979 309.4771 -312.1138 -302.9150 311274.6228 11.3612 10.8539 PRESSURE: 44676500 61.8285 311.653 -52.4271 311.653 187.948 223.307 -52.4271 223.307 141.585 GPRESSURE: 44676500 101.768 166.883 -55.1783 160.172 150.393 301.582 -107.177 -49.2095 218.098 PRESSAVG: 44676500 76.1876 -38.2746 6.40503 -38.2746 -58.9829 30.193 6.40503 30.193 -16.0484 GPRESSAVG: 44676500 76.3162 -36.9072 7.13265 -38.3617 -60.9731 32.2824 6.39674 31.4113 -16.4226 TIMING: 44676500 CPU: 31749.5, 0.00834159/step Wall: 31749.5, 0.00834159/step, 12.3351 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44676500 1872.6685 10232.6320 6842.0939 78.8191 -67840.2932 -463.4194 0.0000 0.0000 22062.2864 -27215.2127 311.7733 -49277.4991 -27039.7697 311.0117 130.4539 156.7530 311086.2585 0.3854 -0.3599 PRESSURE: 44677000 -9.17321 103.627 160.508 103.627 259.762 63.6921 160.508 63.6921 -157.917 GPRESSURE: 44677000 -55.7297 194.122 101.983 179.373 229.714 42.0746 172.382 -82.7069 -17.6799 PRESSAVG: 44677000 25.1172 -22.0908 14.8635 -22.0908 -23.9179 45.922 14.8635 45.922 -19.2219 GPRESSAVG: 44677000 25.5641 -21.3246 15.0426 -24.386 -23.648 47.0978 15.9651 45.5607 -18.9501 TIMING: 44677000 CPU: 31753.7, 0.00840662/step Wall: 31753.7, 0.00840662/step, 12.4301 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44677000 1867.7000 10285.9677 6846.8387 84.0706 -67687.6762 -648.6640 0.0000 0.0000 21890.7500 -27361.0132 309.3492 -49251.7632 -27187.3436 309.0425 30.8904 52.1014 310906.6775 -6.0075 -5.6780 LDB: ============= START OF LOAD BALANCING ============== 31756.8 LDB: ============== END OF LOAD BALANCING =============== 31756.8 LDB: =============== DONE WITH MIGRATION ================ 31756.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31757.1 LDB: Largest compute 754 load 0.039506 is 13.2% of average load 0.298571 LDB: Average compute 0.010225 is 3.4% of average load 0.298571 LDB: TIME 31757.1 LOAD: AVG 0.298571 MAX 0.327361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31757.1 LOAD: AVG 0.298571 MAX 0.327361 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31757.1 LOAD: AVG 0.298571 MAX 0.314168 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31757.1 LDB: =============== DONE WITH MIGRATION ================ 31757.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44677500 -328.119 29.5157 94.0247 29.5157 -74.9581 -144.257 94.0247 -144.257 -326.046 GPRESSURE: 44677500 -470.043 -121.678 -40.4624 145.618 -35.7634 -8.17399 299.952 -165.401 -154.687 PRESSAVG: 44677500 36.1465 -44.2413 40.7219 -44.2413 -11.0353 -34.2307 40.7219 -34.2307 -15.187 GPRESSAVG: 44677500 35.3306 -44.4925 40.3052 -44.6074 -10.2189 -33.6591 41.4514 -35.0745 -13.4247 TIMING: 44677500 CPU: 31757.9, 0.0083906/step Wall: 31757.9, 0.0083906/step, 12.4053 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44677500 1888.5774 10431.8032 6939.4732 71.3085 -67505.4248 -813.0202 0.0000 0.0000 21851.8486 -27135.4341 308.7995 -48987.2827 -26967.9967 309.7521 -243.0409 -220.1644 310121.7813 3.3081 3.8957 PRESSURE: 44678000 -903.781 -112.068 85.2994 -112.068 -671.484 148.562 85.2994 148.562 -640.722 GPRESSURE: 44678000 -834.061 -48.6447 193.984 -302.401 -677.561 186.218 285.527 263.608 -569.73 PRESSAVG: 44678000 15.3193 11.6994 2.58902 11.6994 14.7946 -26.9974 2.58902 -26.9974 42.7444 GPRESSAVG: 44678000 16.5091 10.347 2.84854 12.3609 13.2409 -27.4439 2.29676 -26.7136 42.763 TIMING: 44678000 CPU: 31762.1, 0.0083867/step Wall: 31762.1, 0.0083867/step, 12.3983 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44678000 1921.1258 10358.7632 6874.1772 75.3136 -67574.2303 -833.6478 0.0000 0.0000 21938.1526 -27240.3457 310.0191 -49178.4982 -27074.1872 310.5357 -738.6624 -693.7839 311854.8979 24.2861 24.1710 PRESSURE: 44678500 454.931 -254.209 -324.452 -254.209 -255.11 -193.812 -324.452 -193.812 -87.5759 GPRESSURE: 44678500 459.147 -66.8875 -313.711 -179.019 -118.589 -277.786 -225.354 -218.874 -187.636 PRESSAVG: 44678500 74.5362 -2.85927 14.3803 -2.85927 -33.2511 7.67413 14.3803 7.67413 21.7714 GPRESSAVG: 44678500 74.0485 -1.35378 13.472 -3.24473 -31.8188 5.54416 12.7624 7.97004 21.6937 TIMING: 44678500 CPU: 31766.3, 0.0084472/step Wall: 31766.3, 0.0084472/step, 12.4866 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44678500 1914.9916 10477.9489 6876.0105 90.2013 -67661.9041 -668.8383 0.0000 0.0000 21777.1792 -27194.4109 307.7443 -48971.5901 -27028.3862 310.0201 37.4150 50.9740 309431.7681 21.0188 21.3078 LDB: ============= START OF LOAD BALANCING ============== 31770.3 LDB: ============== END OF LOAD BALANCING =============== 31770.3 LDB: =============== DONE WITH MIGRATION ================ 31770.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31770.6 LDB: Largest compute 134 load 0.037943 is 12.8% of average load 0.297016 LDB: Average compute 0.010244 is 3.4% of average load 0.297016 LDB: TIME 31770.6 LOAD: AVG 0.297016 MAX 0.322378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31770.6 LOAD: AVG 0.297016 MAX 0.322378 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31770.6 LOAD: AVG 0.297016 MAX 0.313038 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31770.6 LDB: =============== DONE WITH MIGRATION ================ 31770.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44679000 605.523 113.428 266.441 113.428 403.968 132.422 266.441 132.422 -173.839 GPRESSURE: 44679000 543.005 159.917 27.5338 -5.55853 456.515 34.0568 181.395 229.993 -137.097 PRESSAVG: 44679000 20.2526 38.8049 -52.0821 38.8049 0.00689884 -36.5332 -52.0821 -36.5332 -0.662052 GPRESSAVG: 44679000 19.0211 38.1488 -54.0621 37.7693 1.68805 -37.4064 -50.4285 -34.4986 -0.160559 TIMING: 44679000 CPU: 31770.5, 0.00841075/step Wall: 31770.5, 0.00841075/step, 12.4316 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44679000 1848.5740 10399.6224 6861.2135 78.4536 -67713.3071 -624.5770 0.0000 0.0000 22006.4328 -27143.5879 310.9840 -49150.0207 -26959.8249 311.7877 278.5509 287.4743 309262.0866 6.5325 6.8495 PRESSURE: 44679500 -276.515 74.7726 -329.388 74.7726 -684.707 -132.415 -329.388 -132.415 -653.698 GPRESSURE: 44679500 -349.039 8.81378 -156.641 39.3897 -589.001 -52.9626 -208.341 36.8222 -597.422 PRESSAVG: 44679500 -7.48756 65.2458 -9.65357 65.2458 50.8702 20.6827 -9.65357 20.6827 -15.5433 GPRESSAVG: 44679500 -6.5085 64.1814 -8.54004 65.3367 51.0472 20.1771 -11.2635 19.5656 -16.4201 TIMING: 44679500 CPU: 31774.7, 0.00842321/step Wall: 31774.7, 0.00842321/step, 12.4488 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44679500 1927.8809 10316.2326 6909.0084 82.7990 -67637.6866 -682.8432 0.0000 0.0000 21824.5511 -27260.0577 308.4138 -49084.6087 -27078.8450 311.0995 -538.3067 -511.8206 310397.5413 9.2798 9.3729 WRITING COORDINATES TO DCD FILE AT STEP 44680000 WRITING COORDINATES TO RESTART FILE AT STEP 44680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44680000 -387.64 217.079 183.908 217.079 377.151 263.873 183.908 263.873 348.258 GPRESSURE: 44680000 -200.998 27.1383 155.627 165.034 147.832 221.482 264.97 237.36 430.676 PRESSAVG: 44680000 -33.3826 -23.8339 26.1892 -23.8339 21.326 14.1323 26.1892 14.1323 -32.89 GPRESSAVG: 44680000 -31.8932 -25.6468 25.5627 -23.011 19.6568 12.7322 26.2868 13.541 -32.708 TIMING: 44680000 CPU: 31779, 0.00848591/step Wall: 31779, 0.00848591/step, 12.5403 hours remaining, 3845.406250 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: 44680000 1872.5395 10608.4437 6878.0799 75.0088 -67883.9743 -502.7704 0.0000 0.0000 21923.1600 -27029.5128 309.8072 -48952.6728 -26866.7485 310.5240 112.5897 125.8365 310460.4227 -14.9822 -14.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44680000 LDB: ============= START OF LOAD BALANCING ============== 31783.8 LDB: ============== END OF LOAD BALANCING =============== 31783.8 LDB: =============== DONE WITH MIGRATION ================ 31783.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31784.1 LDB: Largest compute 952 load 0.038352 is 12.9% of average load 0.296448 LDB: Average compute 0.010206 is 3.4% of average load 0.296448 LDB: TIME 31784.1 LOAD: AVG 0.296448 MAX 0.324805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31784.1 LOAD: AVG 0.296448 MAX 0.324805 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31784.1 LOAD: AVG 0.296448 MAX 0.311958 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31784.1 LDB: =============== DONE WITH MIGRATION ================ 31784.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44680500 137.91 239.482 -49.7512 239.482 78.2786 139.864 -49.7512 139.864 533.061 GPRESSURE: 44680500 173.442 256.793 109.975 87.9267 64.5142 -2.34784 -106.237 376.56 474.607 PRESSAVG: 44680500 -57.8947 -12.664 2.9907 -12.664 11.2537 26.2999 2.9907 26.2999 -3.69967 GPRESSAVG: 44680500 -58.06 -9.37916 2.19549 -13.5732 11.7701 25.1045 2.42412 27.0662 -3.76922 TIMING: 44680500 CPU: 31783.3, 0.00853305/step Wall: 31783.3, 0.00853305/step, 12.6088 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44680500 1883.4436 10330.8416 6876.4947 99.2338 -67967.7514 -497.3789 0.0000 0.0000 22016.7987 -27258.3179 311.1305 -49275.1165 -27082.4154 310.9003 249.7499 237.5211 311063.9989 -16.7802 -16.6864 PRESSURE: 44681000 -423.125 -130.66 -239.238 -130.66 528.964 74.6825 -239.238 74.6825 76.2208 GPRESSURE: 44681000 -291.2 -1.55859 -287.722 -136.758 441.054 -0.941197 -352.431 -203.242 119.194 PRESSAVG: 44681000 -25.2964 45.0226 17.7674 45.0226 -5.18933 18.6864 17.7674 18.6864 -15.1164 GPRESSAVG: 44681000 -27.0461 41.9083 15.8624 44.0272 -4.49801 18.7711 20.0407 16.6692 -15.5889 TIMING: 44681000 CPU: 31787.4, 0.00837997/step Wall: 31787.4, 0.00837997/step, 12.3814 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44681000 1889.4493 10434.4584 6899.3409 77.1330 -68143.2433 -424.3754 0.0000 0.0000 22257.2004 -27010.0367 314.5277 -49267.2371 -26834.1104 311.3846 60.6865 89.6827 311239.4454 -15.2007 -15.7110 PRESSURE: 44681500 -95.5905 338.558 -4.14949 338.558 -263.863 -164.672 -4.14949 -164.672 -86.4388 GPRESSURE: 44681500 -102.842 50.6257 18.366 256.913 -200.078 -259.191 90.4454 -286.889 -106.821 PRESSAVG: 44681500 -12.9008 -9.29404 -14.8812 -9.29404 -16.3049 -57.1745 -14.8812 -57.1745 -3.102 GPRESSAVG: 44681500 -14.2005 -9.14642 -14.902 -9.41523 -16.6463 -55.8673 -13.1312 -56.2433 -3.36723 TIMING: 44681500 CPU: 31791.6, 0.0083589/step Wall: 31791.6, 0.0083589/step, 12.3491 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44681500 1835.9380 10546.4326 6885.7277 90.9334 -68060.2190 -623.7685 0.0000 0.0000 22142.9837 -27181.9721 312.9137 -49324.9558 -27007.6272 311.0667 -148.6307 -136.5804 309647.3038 -10.7692 -11.4047 LDB: ============= START OF LOAD BALANCING ============== 31797.2 LDB: ============== END OF LOAD BALANCING =============== 31797.2 LDB: =============== DONE WITH MIGRATION ================ 31797.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31797.5 LDB: Largest compute 952 load 0.038389 is 12.9% of average load 0.297069 LDB: Average compute 0.010237 is 3.4% of average load 0.297069 LDB: TIME 31797.5 LOAD: AVG 0.297069 MAX 0.323645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31797.5 LOAD: AVG 0.297069 MAX 0.323645 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31797.5 LOAD: AVG 0.297069 MAX 0.312328 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31797.5 LDB: =============== DONE WITH MIGRATION ================ 31797.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44682000 207.432 -155.448 253.625 -155.448 231.828 236.042 253.625 236.042 34.9215 GPRESSURE: 44682000 191.789 105.929 217.254 -226.177 403.556 203.25 210.588 149.534 -79.2191 PRESSAVG: 44682000 2.96356 35.0429 -22.6434 35.0429 13.503 -75.9971 -22.6434 -75.9971 -16.1777 GPRESSAVG: 44682000 3.82652 36.5698 -23.9397 33.9993 11.8662 -78.5601 -22.9644 -74.8485 -15.3309 TIMING: 44682000 CPU: 31795.8, 0.00837141/step Wall: 31795.8, 0.00837141/step, 12.3664 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44682000 1867.8848 10330.3952 6972.8579 82.7977 -67846.6292 -566.5105 0.0000 0.0000 21988.0172 -27171.1870 310.7238 -49159.2041 -26997.6265 310.3573 158.0606 172.0420 310038.0873 0.0963 0.1206 PRESSURE: 44682500 18.0717 68.9304 -81.8926 68.9304 -193.329 269.986 -81.8926 269.986 -204.514 GPRESSURE: 44682500 -15.8116 233.387 -23.0234 141.665 -206.575 407.842 62.8853 420.06 -113.062 PRESSAVG: 44682500 2.5528 23.1798 15.0806 23.1798 26.656 70.3402 15.0806 70.3402 -14.2921 GPRESSAVG: 44682500 2.23987 22.7457 15.5744 24.0612 26.088 72.5004 13.8271 71.3648 -14.3217 TIMING: 44682500 CPU: 31800, 0.00832444/step Wall: 31800, 0.00832444/step, 12.2959 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44682500 1823.3100 10370.0951 6885.6350 92.3556 -67874.7114 -609.2400 0.0000 0.0000 22140.0994 -27172.4562 312.8729 -49312.5556 -26989.8639 310.9253 -126.5903 -111.8164 311389.4321 4.9722 4.6687 PRESSURE: 44683000 90.9328 -55.2073 -97.2745 -55.2073 291.833 169.078 -97.2745 169.078 -499.357 GPRESSURE: 44683000 204.628 -39.296 -118.525 -105.541 258.352 278.437 -217.253 245.182 -482.369 PRESSAVG: 44683000 60.5464 19.0155 -28.1739 19.0155 -87.7954 76.5081 -28.1739 76.5081 17.0686 GPRESSAVG: 44683000 61.4537 18.562 -28.6797 18.4309 -85.9071 75.8331 -28.1259 75.9169 17.8489 TIMING: 44683000 CPU: 31804.1, 0.00833801/step Wall: 31804.1, 0.008338/step, 12.3148 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44683000 1903.7157 10358.7138 6816.8809 79.9622 -67811.7863 -611.8049 0.0000 0.0000 22010.5273 -27253.7914 311.0419 -49264.3187 -27087.6699 310.4758 -38.8637 -6.4631 311671.2737 -3.3935 -2.2015 PRESSURE: 44683500 -26.1152 -10.5287 440.47 -10.5287 -101.419 -187.498 440.47 -187.498 199.465 GPRESSURE: 44683500 101.458 44.1078 309.852 -155.251 -182.418 -172.477 313.981 -229.35 267.813 PRESSAVG: 44683500 -24.0215 -45.9958 -14.9258 -45.9958 -18.7761 52.6868 -14.9258 52.6868 -12.5048 GPRESSAVG: 44683500 -25.0014 -47.6421 -14.0526 -44.322 -19.596 52.4692 -15.291 53.8545 -11.4553 TIMING: 44683500 CPU: 31808.3, 0.00833549/step Wall: 31808.3, 0.00833549/step, 12.3099 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44683500 1842.4392 10301.1939 6882.5313 78.6824 -67732.0613 -517.1328 0.0000 0.0000 21940.4690 -27203.8781 310.0518 -49144.3472 -27035.9935 310.0111 23.9769 62.2846 311911.7594 -18.4341 -18.6842 LDB: ============= START OF LOAD BALANCING ============== 31810.5 LDB: ============== END OF LOAD BALANCING =============== 31810.5 LDB: =============== DONE WITH MIGRATION ================ 31810.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31810.9 LDB: Largest compute 138 load 0.040911 is 13.8% of average load 0.297024 LDB: Average compute 0.010194 is 3.4% of average load 0.297024 LDB: TIME 31810.9 LOAD: AVG 0.297024 MAX 0.3209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31810.9 LOAD: AVG 0.297024 MAX 0.3209 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31810.9 LOAD: AVG 0.297024 MAX 0.312641 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31810.9 LDB: =============== DONE WITH MIGRATION ================ 31810.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44684000 429.646 182.338 -210.718 182.338 163.354 -99.367 -210.718 -99.367 50.3425 GPRESSURE: 44684000 308.182 121.031 -113.368 258.146 241.788 -212.459 11.6894 -123.703 179.942 PRESSAVG: 44684000 40.147 12.2679 52.9257 12.2679 -54.6077 14.1204 52.9257 14.1204 0.909277 GPRESSAVG: 44684000 38.3682 10.8974 50.7239 11.092 -54.6095 15.3325 54.4341 13.7918 0.750393 TIMING: 44684000 CPU: 31812.5, 0.00835068/step Wall: 31812.5, 0.00835068/step, 12.3312 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44684000 1829.7392 10301.3344 6848.6477 77.0361 -67652.1963 -619.2845 0.0000 0.0000 22096.5657 -27118.1576 312.2577 -49214.7233 -26932.1933 309.7937 214.4477 243.3038 311240.0766 -4.5171 -5.1636 PRESSURE: 44684500 -171.953 432.116 -42.0127 432.116 -189.54 72.5486 -42.0127 72.5486 -73.7744 GPRESSURE: 44684500 -240.726 306.836 -64.852 44.1083 -101.837 209.832 34.909 45.1315 -18.2066 PRESSAVG: 44684500 76.4349 -37.6183 -26.8154 -37.6183 -64.9929 81.571 -26.8154 81.571 4.70191 GPRESSAVG: 44684500 78.0804 -38.718 -25.8813 -37.497 -62.5974 81.8469 -27.2663 80.9699 4.66219 TIMING: 44684500 CPU: 31816.6, 0.00830818/step Wall: 31816.6, 0.00830818/step, 12.2673 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44684500 1840.4223 10352.2679 6805.5364 83.8056 -67542.3965 -651.0556 0.0000 0.0000 21978.9404 -27132.4795 310.5955 -49111.4199 -26953.3156 310.4378 -145.0889 -120.2566 311226.8235 5.3813 6.7151 WRITING COORDINATES TO DCD FILE AT STEP 44685000 WRITING COORDINATES TO RESTART FILE AT STEP 44685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44685000 201.354 197.718 -142.152 197.718 133.542 6.47907 -142.152 6.47907 95.3041 GPRESSURE: 44685000 188.817 294.604 -110.872 182.128 229.113 -117.779 -74.1473 -92.3047 26.9322 PRESSAVG: 44685000 -8.73135 53.3978 -30.2868 53.3978 -51.9295 52.8931 -30.2868 52.8931 12.2184 GPRESSAVG: 44685000 -9.76831 53.1102 -30.1799 52.2982 -51.2431 52.8272 -30.459 53.0838 11.5712 TIMING: 44685000 CPU: 31820.8, 0.00837692/step Wall: 31820.8, 0.00837692/step, 12.3676 hours remaining, 3845.406250 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: 44685000 1874.3501 10207.0722 6904.7714 94.5266 -67516.0141 -528.7666 0.0000 0.0000 21888.2348 -27075.8257 309.3137 -48964.0605 -26905.4512 309.9748 143.3998 148.2873 313064.7158 -16.1475 -16.4801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44685000 LDB: ============= START OF LOAD BALANCING ============== 31823.9 LDB: ============== END OF LOAD BALANCING =============== 31823.9 LDB: =============== DONE WITH MIGRATION ================ 31823.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31824.2 LDB: Largest compute 754 load 0.039244 is 13.2% of average load 0.296193 LDB: Average compute 0.010161 is 3.4% of average load 0.296193 LDB: TIME 31824.2 LOAD: AVG 0.296193 MAX 0.317693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31824.2 LOAD: AVG 0.296193 MAX 0.317693 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31824.2 LOAD: AVG 0.296193 MAX 0.312339 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31824.2 LDB: =============== DONE WITH MIGRATION ================ 31824.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44685500 -166.018 -66.1254 -200.181 -66.1254 -437.246 308.648 -200.181 308.648 -261.816 GPRESSURE: 44685500 -207.866 -186.23 -86.4057 193.839 -411.899 227.442 -180.944 371.483 -220.461 PRESSAVG: 44685500 47.9569 -12.5049 31.2674 -12.5049 -56.0298 47.3949 31.2674 47.3949 -9.88826 GPRESSAVG: 44685500 47.9066 -13.1289 30.3051 -15.0281 -55.3052 45.746 31.5062 48.3286 -9.55028 TIMING: 44685500 CPU: 31825, 0.00831191/step Wall: 31825, 0.00831191/step, 12.2705 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44685500 1862.8604 10273.6316 6946.0958 90.1206 -67390.5563 -784.9752 0.0000 0.0000 22054.4176 -26948.4054 311.6621 -49002.8230 -26778.4293 311.4332 -288.3601 -280.0754 311290.8801 -5.9870 -5.6496 PRESSURE: 44686000 110.03 47.5637 -106.727 47.5637 -254.1 183.291 -106.727 183.291 -939.423 GPRESSURE: 44686000 165.923 -33.7822 -11.076 -66.9747 -398.324 465.498 -107.698 120.893 -744.412 PRESSAVG: 44686000 34.4624 -37.9235 22.2895 -37.9235 -83.7274 10.2612 22.2895 10.2612 -22.3958 GPRESSAVG: 44686000 34.657 -39.5443 22.8347 -37.0642 -85.229 9.97919 21.2548 8.92581 -22.9178 TIMING: 44686000 CPU: 31829.2, 0.00836228/step Wall: 31829.2, 0.00836228/step, 12.3437 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44686000 1867.3540 10310.8551 6876.0744 81.5331 -67477.3074 -735.0715 0.0000 0.0000 22026.5578 -27050.0045 311.2684 -49076.5623 -26871.9377 310.6439 -361.1639 -325.6043 310929.6351 -23.8869 -24.4966 PRESSURE: 44686500 150.352 312.555 -274.783 312.555 -285.564 81.7766 -274.783 81.7766 286.398 GPRESSURE: 44686500 203.188 318.521 -273 194.142 -377.868 29.3936 -139.288 -10.1218 427.596 PRESSAVG: 44686500 23.3189 -32.9415 -4.99053 -32.9415 -44.1935 -0.414916 -4.99053 -0.414916 -10.143 GPRESSAVG: 44686500 23.1207 -34.4662 -5.7232 -35.4117 -42.1887 1.02191 -5.3025 0.705647 -10.8894 TIMING: 44686500 CPU: 31833.3, 0.00834406/step Wall: 31833.3, 0.00834406/step, 12.3156 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44686500 1830.9992 10284.8463 6833.5758 90.3865 -67659.2121 -607.1943 0.0000 0.0000 22020.5376 -27206.0611 311.1833 -49226.5987 -27031.5672 311.0138 50.3955 84.3056 311947.3180 -10.3392 -9.9858 LDB: ============= START OF LOAD BALANCING ============== 31837.2 LDB: ============== END OF LOAD BALANCING =============== 31837.2 LDB: =============== DONE WITH MIGRATION ================ 31837.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31837.6 LDB: Largest compute 2951 load 0.037098 is 12.4% of average load 0.298233 LDB: Average compute 0.010224 is 3.4% of average load 0.298233 LDB: TIME 31837.6 LOAD: AVG 0.298233 MAX 0.320806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31837.6 LOAD: AVG 0.298233 MAX 0.320806 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31837.6 LOAD: AVG 0.298233 MAX 0.314583 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31837.6 LDB: =============== DONE WITH MIGRATION ================ 31837.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44687000 276.036 113.137 -307.3 113.137 561.047 -333.679 -307.3 -333.679 961.155 GPRESSURE: 44687000 190.972 96.7802 -388.98 160.53 547.276 -477.903 -310.147 -119.808 1082.41 PRESSAVG: 44687000 86.3077 13.1098 15.8286 13.1098 -123.074 -40.9115 15.8286 -40.9115 -12.3468 GPRESSAVG: 44687000 84.9034 16.2171 16.0617 13.2308 -124 -41.8106 16.3927 -40.8558 -12.0519 TIMING: 44687000 CPU: 31837.5, 0.00840626/step Wall: 31837.5, 0.00840626/step, 12.4062 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44687000 1890.2212 10264.4019 6876.6462 90.5105 -68036.4144 -479.0193 0.0000 0.0000 21995.8467 -27397.8072 310.8344 -49393.6539 -27223.4305 310.3912 599.4124 606.8844 309451.4821 -16.3710 -17.0495 PRESSURE: 44687500 257.245 -82.8532 223.84 -82.8532 -106.309 -99.9799 223.84 -99.9799 258.898 GPRESSURE: 44687500 202.426 -19.2429 123.171 -290.506 -18.944 -140.79 295.414 53.3925 299.201 PRESSAVG: 44687500 68.2938 80.381 -27.9299 80.381 -37.714 34.0767 -27.9299 34.0767 7.96983 GPRESSAVG: 44687500 67.937 82.4398 -27.6103 79.694 -38.556 35.3947 -28.625 35.0576 7.29538 TIMING: 44687500 CPU: 31841.7, 0.00832404/step Wall: 31841.7, 0.00832404/step, 12.2837 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44687500 1858.5709 10376.4552 6874.6959 69.2880 -67813.0915 -538.7241 0.0000 0.0000 21962.2970 -27210.5087 310.3603 -49172.8057 -27033.2950 310.4639 136.6114 160.8943 310074.6378 12.8499 12.2254 PRESSURE: 44688000 65.4897 295.589 245.01 295.589 -119.839 -89.6527 245.01 -89.6527 -362.158 GPRESSURE: 44688000 145.712 347.248 66.4349 163.741 -206.183 -164.466 248.78 7.02117 -238.134 PRESSAVG: 44688000 30.378 48.4835 -1.45227 48.4835 -32.1893 58.9481 -1.45227 58.9481 -22.5034 GPRESSAVG: 44688000 30.6153 46.2383 -2.67286 45.0888 -30.7174 60.7214 -1.56821 56.4036 -22.3754 TIMING: 44688000 CPU: 31845.9, 0.00836996/step Wall: 31845.9, 0.00836996/step, 12.3503 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44688000 1858.3256 10348.8449 6830.5795 90.1624 -67995.3658 -511.5997 0.0000 0.0000 22017.6953 -27361.3579 311.1432 -49379.0532 -27194.3804 309.4538 -138.8355 -99.5349 310461.5877 -8.1049 -7.4925 LDB: ============= START OF LOAD BALANCING ============== 31850.7 LDB: ============== END OF LOAD BALANCING =============== 31850.7 LDB: =============== DONE WITH MIGRATION ================ 31850.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31851 LDB: Largest compute 754 load 0.041927 is 14.2% of average load 0.295586 LDB: Average compute 0.010187 is 3.4% of average load 0.295586 LDB: TIME 31851 LOAD: AVG 0.295586 MAX 0.319078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31851 LOAD: AVG 0.295586 MAX 0.319078 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31851 LOAD: AVG 0.295586 MAX 0.311142 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31851 LDB: =============== DONE WITH MIGRATION ================ 31851 Info: useSync: 1 useProxySync: 0 PRESSURE: 44688500 -169.306 231.57 -12.5819 231.57 36.3634 -330.218 -12.5819 -330.218 156.853 GPRESSURE: 44688500 -148.448 217.674 195.516 374.062 3.0079 -299.207 61.9232 -309.429 143.449 PRESSAVG: 44688500 25.3765 17.2083 19.3788 17.2083 3.8839 -43.9737 19.3788 -43.9737 2.19086 GPRESSAVG: 44688500 25.0261 16.4779 20.6553 17.4978 3.71359 -43.9492 18.858 -43.1566 2.39601 TIMING: 44688500 CPU: 31850.1, 0.0084755/step Wall: 31850.1, 0.0084755/step, 12.5049 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44688500 1842.3480 10279.9840 6828.1613 88.3321 -67714.6562 -765.2117 0.0000 0.0000 22031.2495 -27409.7931 311.3347 -49441.0426 -27236.5316 309.9492 7.9702 -0.6638 310812.1755 10.4838 10.3786 PRESSURE: 44689000 -391.252 -64.795 -287.27 -64.795 -640.321 169.88 -287.27 169.88 256.656 GPRESSURE: 44689000 -196.373 -111.729 -212.582 67.3138 -691.882 74.4832 -451.536 31.0555 215.277 PRESSAVG: 44689000 26.2304 -7.17979 -38.9561 -7.17979 -39.6362 17.5917 -38.9561 17.5917 29.463 GPRESSAVG: 44689000 26.4477 -7.79786 -39.8199 -7.61856 -38.7296 17.6876 -38.1191 17.5515 30.3893 TIMING: 44689000 CPU: 31854.3, 0.00841864/step Wall: 31854.3, 0.00841864/step, 12.4198 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44689000 1824.0211 10390.8984 6826.9448 81.1883 -67631.1949 -703.0988 0.0000 0.0000 21731.2489 -27479.9921 307.0953 -49211.2410 -27311.2696 309.6179 -258.3058 -224.3264 310954.3996 5.3524 6.0358 PRESSURE: 44689500 -169.812 141.744 -270.248 141.744 -312.263 -189.263 -270.248 -189.263 207.128 GPRESSURE: 44689500 -63.5303 135.255 -290.685 23.3033 -189.882 -192.215 -201.368 -152.948 72.497 PRESSAVG: 44689500 16.9707 67.3933 12.3572 67.3933 10.7646 24.367 12.3572 24.367 -38.1153 GPRESSAVG: 44689500 17.5641 67.5826 10.7722 66.757 11.9767 25.9423 10.9273 24.7633 -36.6736 TIMING: 44689500 CPU: 31858.5, 0.00841627/step Wall: 31858.5, 0.00841627/step, 12.4152 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44689500 1872.8175 10415.2173 6844.7998 73.7814 -67991.7823 -556.1319 0.0000 0.0000 21812.2865 -27529.0118 308.2404 -49341.2983 -27362.3062 308.8720 -91.6490 -60.3051 310175.7602 -3.4600 -2.3776 LDB: ============= START OF LOAD BALANCING ============== 31864.1 LDB: ============== END OF LOAD BALANCING =============== 31864.1 LDB: =============== DONE WITH MIGRATION ================ 31864.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31864.5 LDB: Largest compute 754 load 0.041576 is 14.0% of average load 0.297413 LDB: Average compute 0.010222 is 3.4% of average load 0.297413 LDB: TIME 31864.5 LOAD: AVG 0.297413 MAX 0.317986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31864.5 LOAD: AVG 0.297413 MAX 0.317986 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31864.5 LOAD: AVG 0.297413 MAX 0.313655 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31864.5 LDB: =============== DONE WITH MIGRATION ================ 31864.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44690000 WRITING COORDINATES TO RESTART FILE AT STEP 44690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44690000 21.3354 431.891 -129.72 431.891 -16.0841 -199.131 -129.72 -199.131 -321.493 GPRESSURE: 44690000 35.7553 361.423 -188.159 241.98 22.5545 -169.292 147.612 19.698 -276.385 PRESSAVG: 44690000 37.2171 -23.3235 -4.18398 -23.3235 -78.0563 16.715 -4.18398 16.715 21.8682 GPRESSAVG: 44690000 39.31 -21.6768 -3.67276 -24.7853 -79.2055 17.4409 -4.72705 17.0358 23.5669 TIMING: 44690000 CPU: 31862.7, 0.00838699/step Wall: 31862.7, 0.00838699/step, 12.3708 hours remaining, 3845.406250 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: 44690000 1821.8502 10258.3344 6828.4879 74.0261 -67811.2895 -674.9350 0.0000 0.0000 21984.4347 -27519.0911 310.6731 -49503.5259 -27344.4070 309.3043 -105.4137 -72.6918 311163.6357 -6.3237 -5.4429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44690000 PRESSURE: 44690500 -531.674 382.246 100.144 382.246 -8.32991 55.9565 100.144 55.9565 -27.705 GPRESSURE: 44690500 -463.963 326.963 9.06004 281.316 -87.3788 116.275 116.759 52.1224 -12.9148 PRESSAVG: 44690500 -12.8992 28.1847 0.325665 28.1847 10.1213 -30.5772 0.325665 -30.5772 9.17062 GPRESSAVG: 44690500 -13.4499 28.9447 -1.32719 28.8721 9.86881 -30.2308 -1.40383 -30.6926 10.0172 TIMING: 44690500 CPU: 31866.9, 0.00836018/step Wall: 31866.9, 0.00836018/step, 12.3301 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44690500 1855.5344 10461.5185 6799.0962 72.1673 -67764.1290 -649.3333 0.0000 0.0000 21949.2497 -27275.8962 310.1759 -49225.1460 -27106.0258 310.3847 -189.2364 -188.0855 311389.5050 2.1309 2.1454 PRESSURE: 44691000 355.548 -22.692 48.4051 -22.692 -225.638 151.118 48.4051 151.118 14.3396 GPRESSURE: 44691000 436.215 -78.6304 -38.7752 -196.643 -231.685 186.213 -97.7117 -100.599 24.586 PRESSAVG: 44691000 -20.8039 28.9091 0.85475 28.9091 -40.9376 -10.9409 0.85475 -10.9409 -0.112257 GPRESSAVG: 44691000 -21.8252 28.6233 0.855835 27.717 -40.6468 -11.9341 0.275837 -9.72719 1.53841 TIMING: 44691000 CPU: 31871.1, 0.00840789/step Wall: 31871.1, 0.00840789/step, 12.3993 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44691000 1863.8626 10330.3853 6818.1272 88.5468 -67948.8420 -528.5720 0.0000 0.0000 21992.5306 -27383.9614 310.7876 -49376.4921 -27216.1355 310.3105 48.0831 76.3721 311922.9161 -20.6179 -20.3112 PRESSURE: 44691500 24.3994 -145.555 215.211 -145.555 -139.769 -49.9223 215.211 -49.9223 444.648 GPRESSURE: 44691500 144.858 -1.7828 335.772 -16.1791 -114.816 -62.8096 167.823 -38.3826 404.097 PRESSAVG: 44691500 -9.27134 -9.76262 12.2683 -9.76262 -0.516825 57.7656 12.2683 57.7656 -15.7909 GPRESSAVG: 44691500 -10.0192 -8.93402 11.5044 -7.42117 -0.119207 56.4632 11.7008 57.4742 -13.9703 TIMING: 44691500 CPU: 31875.3, 0.00838065/step Wall: 31875.3, 0.00838065/step, 12.358 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44691500 1837.3018 10204.3323 6819.4907 90.5965 -67818.9722 -543.4776 0.0000 0.0000 21837.9270 -27572.8016 308.6028 -49410.7286 -27411.4106 309.4779 109.7595 144.7129 311380.3618 -8.5264 -8.0362 LDB: ============= START OF LOAD BALANCING ============== 31877.5 LDB: ============== END OF LOAD BALANCING =============== 31877.5 LDB: =============== DONE WITH MIGRATION ================ 31877.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31877.9 LDB: Largest compute 1092 load 0.038149 is 12.8% of average load 0.297082 LDB: Average compute 0.010206 is 3.4% of average load 0.297082 LDB: TIME 31877.9 LOAD: AVG 0.297082 MAX 0.321798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31877.9 LOAD: AVG 0.297082 MAX 0.321798 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31877.9 LOAD: AVG 0.297082 MAX 0.31329 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31877.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31877.9 PRESSURE: 44692000 -315.623 43.9287 178.576 43.9287 -292.132 -174.25 178.576 -174.25 83.9271 GPRESSURE: 44692000 -418.058 32.1379 73.343 29.3677 -196.322 -224.499 281.071 -478.748 177.791 PRESSAVG: 44692000 33.7457 -17.3401 8.74775 -17.3401 -53.2052 -0.440597 8.74775 -0.440597 -19.9269 GPRESSAVG: 44692000 34.9803 -18.7122 11.2472 -17.4199 -52.6043 -1.99622 6.80907 -0.940797 -19.8372 TIMING: 44692000 CPU: 31879.5, 0.00838352/step Wall: 31879.5, 0.00838352/step, 12.361 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44692000 1862.1675 10366.4689 6813.6531 84.9575 -67636.8753 -666.7814 0.0000 0.0000 21869.0401 -27307.3697 309.0424 -49176.4097 -27139.3081 309.8272 -174.6092 -145.5297 311402.3612 -13.1288 -12.4871 PRESSURE: 44692500 173.381 -189.059 32.799 -189.059 -425.184 -43.8638 32.799 -43.8638 -768.821 GPRESSURE: 44692500 -37.856 -273.666 -194.078 41.4085 -397.367 50.8543 137.251 157.391 -590.529 PRESSAVG: 44692500 21.5479 82.4564 52.2878 82.4564 -90.1651 -4.8028 52.2878 -4.8028 -15.6438 GPRESSAVG: 44692500 23.2689 80.6275 52.0411 85.4433 -90.1962 -2.34425 51.9389 -4.71069 -17.1633 TIMING: 44692500 CPU: 31883.7, 0.00837396/step Wall: 31883.7, 0.00837396/step, 12.3458 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44692500 1923.6184 10342.4633 6808.9009 84.8112 -67612.7484 -669.4588 0.0000 0.0000 21982.2978 -27140.1157 310.6430 -49122.4135 -26975.9658 310.5462 -340.2081 -341.9174 311967.1931 -28.0870 -28.0302 PRESSURE: 44693000 -441.525 196.039 -234.54 196.039 -41.1376 -423.635 -234.54 -423.635 -329.59 GPRESSURE: 44693000 -407.44 237.241 -339.248 255.934 -19.7589 -375.672 -308.575 -270.287 -255.799 PRESSAVG: 44693000 37.7223 93.8378 72.3452 93.8378 -110.158 -21.6023 72.3452 -21.6023 -19.0136 GPRESSAVG: 44693000 37.7784 93.3013 73.9536 94.9772 -109.83 -21.2774 70.6808 -20.4831 -19.4989 TIMING: 44693000 CPU: 31887.9, 0.00838878/step Wall: 31887.9, 0.00838878/step, 12.3665 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44693000 1824.3622 10294.7793 6810.2553 90.5018 -67575.7763 -588.7041 0.0000 0.0000 21907.4950 -27237.0868 309.5859 -49144.5817 -27065.0594 310.3149 -270.7511 -227.6660 312609.0867 -30.4831 -30.5168 LDB: ============= START OF LOAD BALANCING ============== 31891 LDB: ============== END OF LOAD BALANCING =============== 31891 LDB: =============== DONE WITH MIGRATION ================ 31891 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31891.3 LDB: Largest compute 754 load 0.037338 is 12.6% of average load 0.295160 LDB: Average compute 0.010175 is 3.4% of average load 0.295160 LDB: TIME 31891.3 LOAD: AVG 0.29516 MAX 0.315678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31891.3 LOAD: AVG 0.29516 MAX 0.315678 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31891.3 LOAD: AVG 0.29516 MAX 0.311231 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31891.3 LDB: =============== DONE WITH MIGRATION ================ 31891.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44693500 71.2126 -75.4887 162.941 -75.4887 -28.4806 201.557 162.941 201.557 901.735 GPRESSURE: 44693500 210.669 -277.73 -26.2508 -171.299 -15.8553 168.655 345.008 113.695 782.084 PRESSAVG: 44693500 78.9246 42.7838 92.4316 42.7838 -40.5946 -42.4428 92.4316 -42.4428 -2.46074 GPRESSAVG: 44693500 78.4503 41.948 90.9605 39.2416 -41.942 -42.3645 94.2501 -43.0511 -1.26889 TIMING: 44693500 CPU: 31892.1, 0.00842241/step Wall: 31892.1, 0.00842241/step, 12.4149 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44693500 1895.0374 10230.4810 6834.9908 80.0674 -67714.1774 -559.2758 0.0000 0.0000 21894.5420 -27338.3346 309.4028 -49232.8766 -27151.3740 310.2178 314.8224 325.6324 311124.7043 11.9564 11.7465 PRESSURE: 44694000 -131.288 35.095 -177.349 35.095 274.43 596.486 -177.349 596.486 -251.348 GPRESSURE: 44694000 50.4743 5.00334 -300.898 87.0383 166.813 443.393 28.6941 511.899 -277.933 PRESSAVG: 44694000 75.0579 66.5809 50.9235 66.5809 -80.5519 61.2182 50.9235 61.2182 -20.6886 GPRESSAVG: 44694000 72.9121 68.0036 49.4884 67.2074 -82.2027 60.2644 52.1437 62.6176 -21.9143 TIMING: 44694000 CPU: 31896.3, 0.0083644/step Wall: 31896.3, 0.0083644/step, 12.3282 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44694000 1907.6675 10219.8829 6829.9614 78.8269 -67624.8656 -564.1981 0.0000 0.0000 21742.7505 -27409.9745 307.2578 -49152.7250 -27226.0412 309.5638 -36.0689 -20.2151 311572.3007 -8.7275 -10.4016 PRESSURE: 44694500 -296.205 359.751 541.237 359.751 44.9713 213.199 541.237 213.199 -95.9632 GPRESSURE: 44694500 -294.287 232.204 351.53 253.167 12.0416 168.879 522.93 244.457 0.120549 PRESSAVG: 44694500 96.3272 74.8585 53.6457 74.8585 -57.6137 58.9678 53.6457 58.9678 -34.2913 GPRESSAVG: 44694500 95.589 74.6345 54.9474 75.658 -60.1273 56.5599 53.2244 61.0088 -33.6383 TIMING: 44694500 CPU: 31900.5, 0.00838937/step Wall: 31900.5, 0.00838937/step, 12.3638 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44694500 1882.5742 10339.0088 6809.3452 92.7050 -67750.6596 -630.3922 0.0000 0.0000 21828.4659 -27428.9526 308.4691 -49257.4185 -27257.0006 308.8636 -115.7323 -94.0416 311839.9451 1.4741 0.6078 LDB: ============= START OF LOAD BALANCING ============== 31904.4 LDB: ============== END OF LOAD BALANCING =============== 31904.4 LDB: =============== DONE WITH MIGRATION ================ 31904.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31904.7 LDB: Largest compute 952 load 0.036956 is 12.5% of average load 0.296048 LDB: Average compute 0.010197 is 3.4% of average load 0.296048 LDB: TIME 31904.7 LOAD: AVG 0.296048 MAX 0.321074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31904.7 LOAD: AVG 0.296048 MAX 0.321074 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31904.7 LOAD: AVG 0.296048 MAX 0.311939 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31904.7 LDB: =============== DONE WITH MIGRATION ================ 31904.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44695000 WRITING COORDINATES TO RESTART FILE AT STEP 44695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44695000 127.694 33.6963 288.915 33.6963 -201.152 -166.76 288.915 -166.76 137.814 GPRESSURE: 44695000 227.467 197.239 150.655 -166.969 -196.951 -98.5491 157.65 -56.211 138.804 PRESSAVG: 44695000 27.1733 -3.39803 -6.65722 -3.39803 -39.4191 -28.3615 -6.65722 -28.3615 39.2575 GPRESSAVG: 44695000 28.9954 -4.77184 -7.68681 -1.6768 -38.4583 -28.3263 -8.81159 -28.7695 40.3396 TIMING: 44695000 CPU: 31904.7, 0.00841223/step Wall: 31904.7, 0.00841223/step, 12.3964 hours remaining, 3845.406250 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: 44695000 1897.3471 10370.8556 6846.0899 79.1964 -67863.8696 -527.1956 0.0000 0.0000 22057.3849 -27140.1913 311.7040 -49197.5762 -26971.5466 310.0572 21.4522 56.4401 311134.2302 9.0039 10.2922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44695000 PRESSURE: 44695500 486.108 108.829 -404.689 108.829 480.586 27.8341 -404.689 27.8341 298.992 GPRESSURE: 44695500 325.116 30.5383 -456.538 201.222 570.049 101.124 -548.701 -39.3847 412.017 PRESSAVG: 44695500 -33.8437 -29.8217 -7.79684 -29.8217 -3.70117 41.1513 -7.79684 41.1513 -18.5632 GPRESSAVG: 44695500 -36.037 -30.3186 -7.78157 -29.7442 -2.64064 41.1607 -8.33364 41.5355 -20.2354 TIMING: 44695500 CPU: 31908.9, 0.00839639/step Wall: 31908.9, 0.00839639/step, 12.3718 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44695500 1859.6903 10357.4822 6860.2676 91.5134 -67909.2757 -400.5223 0.0000 0.0000 22053.9876 -27086.8569 311.6560 -49140.8445 -26914.1105 310.6723 421.8954 435.7272 311675.2403 -18.7027 -19.6377 PRESSURE: 44696000 -35.9212 -25.8713 381.978 -25.8713 310.278 -90.6725 381.978 -90.6725 129.642 GPRESSURE: 44696000 76.4742 84.3408 408.111 -232.116 200.17 -94.4303 229.601 -123.609 194.363 PRESSAVG: 44696000 77.735 35.0286 -50.432 35.0286 -1.83424 58.7048 -50.432 58.7048 22.4348 GPRESSAVG: 44696000 79.813 37.6447 -52.2419 37.9891 -5.39261 58.8859 -49.9221 59.2751 22.8326 TIMING: 44696000 CPU: 31913.1, 0.00841616/step Wall: 31913.1, 0.00841616/step, 12.3998 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44696000 1881.0338 10428.4725 6810.8645 86.6052 -67818.9912 -533.1614 0.0000 0.0000 21953.3500 -27191.8267 310.2339 -49145.1766 -27026.5557 311.4701 134.6663 157.0027 312513.5110 32.7785 32.4177 LDB: ============= START OF LOAD BALANCING ============== 31917.8 LDB: ============== END OF LOAD BALANCING =============== 31917.8 LDB: =============== DONE WITH MIGRATION ================ 31917.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31918.2 LDB: Largest compute 2959 load 0.039460 is 13.3% of average load 0.295891 LDB: Average compute 0.010183 is 3.4% of average load 0.295891 LDB: TIME 31918.2 LOAD: AVG 0.295891 MAX 0.329265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31918.2 LOAD: AVG 0.295891 MAX 0.329265 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31918.2 LOAD: AVG 0.295891 MAX 0.312005 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31918.2 LDB: =============== DONE WITH MIGRATION ================ 31918.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44696500 336.167 101.505 -195.004 101.505 -546.979 -5.15575 -195.004 -5.15575 -200.164 GPRESSURE: 44696500 246.744 250.436 -47.8194 219.776 -335.868 75.4689 -16.8327 -94.6042 -217.232 PRESSAVG: 44696500 21.0448 -3.40986 -4.51431 -3.40986 33.9526 -60.9721 -4.51431 -60.9721 -1.18884 GPRESSAVG: 44696500 20.4994 -4.50858 -2.4822 -3.08555 34.399 -62.5363 -4.59342 -61.0491 -0.713153 TIMING: 44696500 CPU: 31917.3, 0.00839417/step Wall: 31917.3, 0.00839417/step, 12.3662 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44696500 1894.0355 10271.2629 6844.3982 70.6844 -67589.2780 -573.3014 0.0000 0.0000 21992.0039 -27090.1944 310.7801 -49082.1984 -26912.0389 311.2616 -136.9919 -102.1190 312074.1086 17.9362 18.0618 PRESSURE: 44697000 -343.628 -403.969 110.899 -403.969 -305.026 261.614 110.899 261.614 -388.031 GPRESSURE: 44697000 -352.315 -309.934 277.625 -474.327 -135.199 280.93 234.125 348.503 -489.752 PRESSAVG: 44697000 -10.1699 -3.89616 33.1343 -3.89616 -6.74555 -22.776 33.1343 -22.776 21.8156 GPRESSAVG: 44697000 -12.7894 -4.39749 35.0591 -3.84645 -7.60123 -23.4371 31.7053 -25.1873 20.6934 TIMING: 44697000 CPU: 31921.5, 0.00839518/step Wall: 31921.5, 0.00839518/step, 12.3666 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44697000 1855.7046 10407.4397 6835.4647 69.6189 -67379.2043 -714.8342 0.0000 0.0000 21992.9615 -26932.8491 310.7936 -48925.8106 -26752.4129 312.1439 -345.5615 -325.7555 313417.9424 1.6334 0.1009 PRESSURE: 44697500 22.3249 72.4637 148.066 72.4637 474.257 23.5322 148.066 23.5322 305.832 GPRESSURE: 44697500 188.886 139.391 326.22 38.4325 410.432 185.263 225.468 57.0667 262.614 PRESSAVG: 44697500 39.1784 32.933 27.2799 32.933 -40.0966 4.53897 27.2799 4.53897 12.9073 GPRESSAVG: 44697500 39.6446 30.9529 27.8846 33.3124 -39.8363 5.9658 26.4765 4.54735 12.0788 TIMING: 44697500 CPU: 31925.7, 0.00840759/step Wall: 31925.7, 0.00840759/step, 12.3837 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44697500 1862.1725 10364.8491 6899.9086 89.3852 -67538.7921 -667.7209 0.0000 0.0000 22079.3228 -26910.8747 312.0141 -48990.1975 -26750.6098 311.9835 267.4713 287.3110 311599.1046 3.9964 3.9624 LDB: ============= START OF LOAD BALANCING ============== 31931.3 LDB: ============== END OF LOAD BALANCING =============== 31931.3 LDB: =============== DONE WITH MIGRATION ================ 31931.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31931.6 LDB: Largest compute 2936 load 0.039799 is 13.4% of average load 0.296506 LDB: Average compute 0.010193 is 3.4% of average load 0.296506 LDB: TIME 31931.6 LOAD: AVG 0.296506 MAX 0.319898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31931.6 LOAD: AVG 0.296506 MAX 0.319898 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31931.6 LOAD: AVG 0.296506 MAX 0.312585 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31931.6 LDB: =============== DONE WITH MIGRATION ================ 31931.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44698000 -287.331 -72.9543 218.336 -72.9543 -2.1851 -247.904 218.336 -247.904 -196.715 GPRESSURE: 44698000 -261.024 -269.488 373.593 -53.6236 32.1777 -277.659 49.0664 -333.848 -212.263 PRESSAVG: 44698000 38.816 57.1241 -6.83311 57.1241 24.1494 0.489678 -6.83311 0.489679 18.3416 GPRESSAVG: 44698000 40.0513 58.118 -9.94927 57.6286 22.782 1.595 -5.03203 -0.22106 18.7304 TIMING: 44698000 CPU: 31929.9, 0.00843487/step Wall: 31929.9, 0.00843487/step, 12.4227 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44698000 1820.7196 10378.9942 6882.5405 82.7305 -67365.8737 -698.6667 0.0000 0.0000 21985.3638 -26914.1918 310.6863 -48899.5555 -26728.2090 312.0281 -162.0772 -147.0363 312211.7462 27.1023 27.1879 PRESSURE: 44698500 286.364 139.669 158.919 139.669 631.199 -170.747 158.919 -170.747 269.707 GPRESSURE: 44698500 288.535 -67.1182 99.7129 170.652 535.719 -243.103 220.422 -128.728 341.692 PRESSAVG: 44698500 -17.2388 -40.5682 29.3509 -40.5682 13.3818 -31.9763 29.3509 -31.9763 33.7654 GPRESSAVG: 44698500 -19.745 -40.5735 30.043 -41.8252 14.5819 -32.8282 26.0359 -30.2166 34.1994 TIMING: 44698500 CPU: 31934.1, 0.00837038/step Wall: 31934.1, 0.00837038/step, 12.3265 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44698500 1845.0906 10300.9675 6823.8748 86.4245 -67683.6013 -701.7148 0.0000 0.0000 22022.9947 -27305.9640 311.2181 -49328.9586 -27125.6747 311.1292 395.7568 388.6488 310980.8144 9.9695 9.6788 PRESSURE: 44699000 -245.503 110.106 -70.3191 110.106 -277.808 49.4811 -70.3191 49.4811 -248.461 GPRESSURE: 44699000 -293.251 5.63574 62.7333 193.783 -226.033 -51.9881 -19.2894 -8.44183 -160.547 PRESSAVG: 44699000 -26.1591 11.5736 22.2088 11.5736 -19.9801 25.89 22.2088 25.89 -8.37574 GPRESSAVG: 44699000 -25.3942 12.3002 21.6213 11.6542 -18.6654 27.8486 23.9907 24.8245 -8.99924 TIMING: 44699000 CPU: 31938.3, 0.00834186/step Wall: 31938.3, 0.00834187/step, 12.2834 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44699000 1889.7749 10278.9110 6876.9319 80.5857 -67942.3614 -542.6811 0.0000 0.0000 22013.2020 -27345.6370 311.0797 -49358.8390 -27173.0954 310.2485 -257.2573 -226.6102 312603.4538 -18.1717 -17.6863 PRESSURE: 44699500 -200.212 -280.695 -249.775 -280.695 0.171873 -62.7366 -249.775 -62.7366 -111.016 GPRESSURE: 44699500 -136.264 -214.976 -282.175 -301.569 20.9719 -128.877 -37.7141 105.479 -201.545 PRESSAVG: 44699500 13.997 -11.193 99.1303 -11.193 40.9076 -21.6938 99.1303 -21.6938 -4.25585 GPRESSAVG: 44699500 13.3784 -9.94911 98.3797 -10.3627 41.616 -23.0623 100.114 -23.392 -4.46769 TIMING: 44699500 CPU: 31942.5, 0.00841857/step Wall: 31942.5, 0.00841857/step, 12.3952 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44699500 1861.7666 10497.4570 6844.3832 76.3221 -67734.2009 -673.0574 0.0000 0.0000 21892.4881 -27234.8414 309.3738 -49127.3295 -27063.7243 311.4027 -103.6853 -105.6124 310694.0792 16.8829 16.8422 LDB: ============= START OF LOAD BALANCING ============== 31944.7 LDB: ============== END OF LOAD BALANCING =============== 31944.7 LDB: =============== DONE WITH MIGRATION ================ 31944.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31945 LDB: Largest compute 134 load 0.039675 is 13.3% of average load 0.297514 LDB: Average compute 0.010243 is 3.4% of average load 0.297514 LDB: TIME 31945 LOAD: AVG 0.297514 MAX 0.322033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31945 LOAD: AVG 0.297514 MAX 0.322033 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31945 LOAD: AVG 0.297514 MAX 0.313776 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31945 LDB: =============== DONE WITH MIGRATION ================ 31945.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44700000 WRITING COORDINATES TO RESTART FILE AT STEP 44700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44700000 -324.392 -101.679 -60.8115 -101.679 -569.865 77.1864 -60.8115 77.1864 -22.7499 GPRESSURE: 44700000 -372.47 55.0707 -153.039 -69.5202 -520.378 240.365 119.574 42.7568 99.4291 PRESSAVG: 44700000 55.3957 30.9926 4.91615 30.9926 -5.45378 -7.24704 4.91615 -7.24704 6.40422 GPRESSAVG: 44700000 55.4863 31.8091 6.80687 29.0748 -5.61857 -5.51697 4.5369 -6.44005 6.37251 TIMING: 44700000 CPU: 31946.7, 0.0084239/step Wall: 31946.7, 0.0084239/step, 12.4018 hours remaining, 3845.406250 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: 44700000 1857.4330 10194.0852 6864.7978 73.7183 -67907.1942 -605.0180 0.0000 0.0000 22090.4603 -27431.7176 312.1714 -49522.1779 -27253.0904 310.5203 -305.6691 -264.4732 308381.4418 18.7820 18.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44700000 PRESSURE: 44700500 868.086 240.545 185.504 240.545 183.182 -56.8374 185.504 -56.8374 -2.71785 GPRESSURE: 44700500 862.589 74.0842 234.89 349.412 266.234 -4.03883 198.162 -46.8886 -39.3327 PRESSAVG: 44700500 8.13062 -33.2427 -26.1881 -33.2427 -23.5819 -1.23524 -26.1881 -1.23524 -10.7658 GPRESSAVG: 44700500 9.36621 -33.4127 -27.9431 -33.6243 -24.0375 -4.0146 -25.1154 -1.58655 -11.4055 TIMING: 44700500 CPU: 31950.9, 0.00840206/step Wall: 31950.9, 0.00840206/step, 12.3685 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44700500 1827.4843 10453.2672 6874.1327 78.8092 -67957.6060 -591.2040 0.0000 0.0000 22022.6840 -27292.4325 311.2137 -49315.1166 -27113.5472 309.7918 349.5166 363.1635 308861.8341 -8.7390 -8.6923 PRESSURE: 44701000 -358.01 -208.046 441.064 -208.046 -402.461 -157.429 441.064 -157.429 -359.353 GPRESSURE: 44701000 -242.094 -180.506 423.273 -205.414 -395.543 -142.258 592.175 -100.361 -414.928 PRESSAVG: 44701000 -17.6947 -8.10855 -40.5981 -8.10855 20.541 36.224 -40.5981 36.224 -13.5424 GPRESSAVG: 44701000 -17.6896 -9.70421 -40.0464 -7.69854 19.5319 38.3057 -42.9441 36.0278 -14.1968 TIMING: 44701000 CPU: 31955.1, 0.00835264/step Wall: 31955.1, 0.00835264/step, 12.2946 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44701000 1896.8535 10289.5283 6815.4925 84.6671 -67747.4268 -744.8158 0.0000 0.0000 21861.6648 -27544.0364 308.9382 -49405.7012 -27372.5363 309.2391 -373.2747 -350.8550 312105.1558 -3.5654 -4.1182 LDB: ============= START OF LOAD BALANCING ============== 31958.1 LDB: ============== END OF LOAD BALANCING =============== 31958.1 LDB: =============== DONE WITH MIGRATION ================ 31958.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31958.5 LDB: Largest compute 2936 load 0.038257 is 12.9% of average load 0.297435 LDB: Average compute 0.010222 is 3.4% of average load 0.297435 LDB: TIME 31958.5 LOAD: AVG 0.297435 MAX 0.319343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31958.5 LOAD: AVG 0.297435 MAX 0.319343 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31958.5 LOAD: AVG 0.297435 MAX 0.313259 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31958.5 LDB: =============== DONE WITH MIGRATION ================ 31958.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44701500 -633.504 -220.056 -297.226 -220.056 -272.924 -474.842 -297.226 -474.842 45.0679 GPRESSURE: 44701500 -515.091 -213.071 -293.631 -317.917 -391.763 -487.347 -223.796 -348.674 92.2283 PRESSAVG: 44701500 -45.983 3.72538 3.50021 3.72538 -31.304 8.07203 3.50021 8.07203 12.7284 GPRESSAVG: 44701500 -46.2215 6.57684 2.7356 2.84195 -31.7234 5.49651 2.67554 9.03664 13.4548 TIMING: 44701500 CPU: 31959.2, 0.00838037/step Wall: 31959.2, 0.00838037/step, 12.3343 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44701500 1814.1871 10545.4522 6857.7140 83.4353 -67761.2799 -739.8860 0.0000 0.0000 21939.0448 -27261.3325 310.0317 -49200.3772 -27095.7127 309.7153 -287.1198 -271.5418 311250.2790 -21.5195 -21.4967 PRESSURE: 44702000 389.71 -20.1618 -264.914 -20.1618 640.048 -295.44 -264.914 -295.44 -807.132 GPRESSURE: 44702000 406.506 -211.764 -283.692 -169.034 495.605 -458.973 -186.796 -453.576 -654.537 PRESSAVG: 44702000 -47.0185 -47.476 31.5313 -47.476 26.6761 35.169 31.5313 35.169 7.57362 GPRESSAVG: 44702000 -46.2619 -48.6393 32.7315 -46.6958 28.1693 33.8742 30.4226 31.6108 7.48927 TIMING: 44702000 CPU: 31963.4, 0.00832007/step Wall: 31963.4, 0.00832007/step, 12.2444 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44702000 1883.5566 10224.3707 6819.0236 82.5331 -67893.3568 -492.4430 0.0000 0.0000 22045.4125 -27330.9034 311.5349 -49376.3159 -27154.6579 310.3029 74.2087 82.5245 311183.1473 -4.2562 -3.5344 PRESSURE: 44702500 43.7859 88.4725 -212.817 88.4725 10.9118 -215.434 -212.817 -215.434 -353.465 GPRESSURE: 44702500 1.54927 29.3505 -103.272 101.43 73.2572 -150.586 -133.888 -192.494 -291.186 PRESSAVG: 44702500 -23.2263 -9.75511 21.8374 -9.75511 31.2484 -37.0625 21.8374 -37.0625 -9.14872 GPRESSAVG: 44702500 -25.2759 -10.1948 19.2635 -10.4155 31.7264 -36.4638 19.9583 -33.0505 -9.77477 TIMING: 44702500 CPU: 31967.6, 0.00835854/step Wall: 31967.6, 0.00835854/step, 12.2998 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44702500 1857.7195 10323.0292 6800.3786 82.4178 -67820.4497 -429.0469 0.0000 0.0000 21876.9610 -27308.9905 309.1544 -49185.9516 -27127.6592 309.5212 -99.5891 -72.1266 311996.3461 -0.3755 -1.1081 LDB: ============= START OF LOAD BALANCING ============== 31971.5 LDB: ============== END OF LOAD BALANCING =============== 31971.5 LDB: =============== DONE WITH MIGRATION ================ 31971.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31971.8 LDB: Largest compute 2936 load 0.041412 is 13.9% of average load 0.297698 LDB: Average compute 0.010194 is 3.4% of average load 0.297698 LDB: TIME 31971.8 LOAD: AVG 0.297698 MAX 0.316092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31971.8 LOAD: AVG 0.297698 MAX 0.316092 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31971.8 LOAD: AVG 0.297698 MAX 0.313781 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31971.8 LDB: =============== DONE WITH MIGRATION ================ 31971.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44703000 512.428 -108.672 -121.44 -108.672 131.001 -231.483 -121.44 -231.483 455.337 GPRESSURE: 44703000 408.973 25.3363 -21.8657 -109.763 271.51 -252.227 129.215 -268.853 421.206 PRESSAVG: 44703000 -3.90301 -52.3826 43.6402 -52.3826 19.0004 28.6073 43.6402 28.6073 -0.578568 GPRESSAVG: 44703000 -3.58725 -50.9261 43.8315 -51.7281 17.5648 29.4597 43.0313 28.8563 0.643237 TIMING: 44703000 CPU: 31971.8, 0.00838129/step Wall: 31971.8, 0.00838129/step, 12.3321 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44703000 1804.9063 10331.6542 6854.0642 89.4380 -68074.3420 -406.4007 0.0000 0.0000 21873.5338 -27527.1462 309.1060 -49400.6799 -27358.0451 309.0046 366.2552 367.2300 310319.2501 4.8396 4.8736 PRESSURE: 44703500 510.649 243.343 -234.747 243.343 226.924 0.930177 -234.747 0.930177 22.3642 GPRESSURE: 44703500 517.463 80.7698 -149.331 439.125 217.187 38.3847 -183.114 10.7999 54.9054 PRESSAVG: 44703500 48.6427 -10.165 59.344 -10.165 -28.5887 31.0097 59.344 31.0097 23.0588 GPRESSAVG: 44703500 50.4619 -9.41487 59.7191 -11.6501 -28.0841 31.0889 57.0664 28.8411 21.5467 TIMING: 44703500 CPU: 31976, 0.008365/step Wall: 31976, 0.008365/step, 12.307 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44703500 1890.9979 10194.4509 6873.2794 70.6872 -67835.8618 -621.3809 0.0000 0.0000 21955.1359 -27472.6914 310.2591 -49427.8273 -27289.4255 309.8007 253.3123 263.1851 310964.0021 14.3709 14.6415 PRESSURE: 44704000 -337.781 363.877 174.731 363.877 -195.552 164.201 174.731 164.201 -383.271 GPRESSURE: 44704000 -379.369 348.11 184.166 208.097 -217.976 79.5701 34.0007 228.619 -281.178 PRESSAVG: 44704000 22.2732 21.0174 36.1742 21.0174 -85.2506 84.9624 36.1742 84.9624 -19.2802 GPRESSAVG: 44704000 22.7126 21.1804 36.7771 21.8802 -84.3829 85.5137 36.3311 85.2973 -20.2127 TIMING: 44704000 CPU: 31980.2, 0.00840133/step Wall: 31980.2, 0.00840133/step, 12.3593 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44704000 1887.7191 10325.4163 6811.5791 83.9484 -67976.5688 -581.6257 0.0000 0.0000 21978.7425 -27470.7890 310.5927 -49449.5315 -27293.0637 309.4266 -305.5348 -292.8411 311648.5026 -27.4192 -27.2943 LDB: ============= START OF LOAD BALANCING ============== 31984.9 LDB: ============== END OF LOAD BALANCING =============== 31984.9 LDB: =============== DONE WITH MIGRATION ================ 31984.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31985.3 LDB: Largest compute 2936 load 0.038250 is 12.9% of average load 0.296984 LDB: Average compute 0.010227 is 3.4% of average load 0.296984 LDB: TIME 31985.3 LOAD: AVG 0.296984 MAX 0.321348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31985.3 LOAD: AVG 0.296984 MAX 0.321348 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31985.3 LOAD: AVG 0.296984 MAX 0.313138 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31985.3 LDB: =============== DONE WITH MIGRATION ================ 31985.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44704500 -161.88 163.003 527.567 163.003 573.366 -88.7135 527.567 -88.7135 -402.998 GPRESSURE: 44704500 46.8342 186.487 554.866 -134.189 365.393 -3.88059 426.287 -51.6351 -393.225 PRESSAVG: 44704500 14.3715 8.93482 16.5048 8.93482 24.4639 41.5409 16.5048 41.5409 12.4841 GPRESSAVG: 44704500 11.5985 7.59572 15.6369 7.37389 24.5184 41.8143 17.5594 41.3793 10.8334 TIMING: 44704500 CPU: 31984.4, 0.0084669/step Wall: 31984.4, 0.0084669/step, 12.4546 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44704500 1855.9900 10301.0662 6845.8199 84.1859 -67755.3313 -765.0054 0.0000 0.0000 22016.9736 -27416.3010 311.1330 -49433.2747 -27239.1175 309.3654 2.8292 6.3341 311052.1246 17.1065 15.6501 WRITING COORDINATES TO DCD FILE AT STEP 44705000 WRITING COORDINATES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44705000 136.892 218.359 239.147 218.359 -202.194 -88.9764 239.147 -88.9764 137.709 GPRESSURE: 44705000 168.077 270.289 206.157 128.677 -111.53 -269.423 396.72 -12.3157 114.58 PRESSAVG: 44705000 -66.1704 13.0183 62.3175 13.0183 19.2343 -8.20658 62.3175 -8.20658 -1.36185 GPRESSAVG: 44705000 -66.8686 12.2653 61.8364 15.853 19.4578 -7.84591 62.5753 -8.99876 -1.7854 TIMING: 44705000 CPU: 31988.6, 0.00836686/step Wall: 31988.6, 0.00836686/step, 12.3063 hours remaining, 3845.406250 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: 44705000 1902.3227 10406.8458 6866.0776 91.6782 -68056.0597 -517.4354 0.0000 0.0000 21851.2185 -27455.3522 308.7906 -49306.5707 -27282.4896 309.2754 24.1356 57.0423 311635.1050 -16.0993 -16.3987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44705000 PRESSURE: 44705500 242.16 -361.853 -13.0327 -361.853 101.714 -438.127 -13.0327 -438.127 591.018 GPRESSURE: 44705500 148.114 -269.506 -1.9896 -192.53 91.0701 -346.593 161.813 -281.777 753.381 PRESSAVG: 44705500 -12.6488 11.1866 26.0399 11.1866 64.9772 -26.4647 26.0399 -26.4647 -13.9049 GPRESSAVG: 44705500 -12.1013 12.2326 26.6073 10.1485 63.5861 -25.1862 25.0943 -25.4376 -13.2088 TIMING: 44705500 CPU: 31992.8, 0.00838887/step Wall: 31992.8, 0.00838887/step, 12.3375 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44705500 1834.4192 10392.9995 6874.6844 93.9456 -67795.9238 -704.5382 0.0000 0.0000 21752.2750 -27552.1382 307.3924 -49304.4132 -27396.5467 308.3051 311.6308 330.8551 311029.5413 12.8078 12.7587 LDB: ============= START OF LOAD BALANCING ============== 31998.3 LDB: ============== END OF LOAD BALANCING =============== 31998.3 LDB: =============== DONE WITH MIGRATION ================ 31998.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31998.7 LDB: Largest compute 3217 load 0.037765 is 12.7% of average load 0.297845 LDB: Average compute 0.010238 is 3.4% of average load 0.297845 LDB: TIME 31998.7 LOAD: AVG 0.297845 MAX 0.321688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 31998.7 LOAD: AVG 0.297845 MAX 0.321688 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 31998.7 LOAD: AVG 0.297845 MAX 0.31402 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 31998.7 LDB: =============== DONE WITH MIGRATION ================ 31998.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44706000 252.079 -235.613 325.319 -235.613 62.4591 -638.886 325.319 -638.886 -112.841 GPRESSURE: 44706000 289.599 -164.483 215.274 -281.528 -103.364 -772.279 508.752 -495.896 82.3467 PRESSAVG: 44706000 -2.94898 32.7895 80.9712 32.7895 1.14045 -40.3946 80.9712 -40.3946 -11.651 GPRESSAVG: 44706000 -1.79486 32.1097 80.1288 33.7256 1.37062 -41.3586 81.7154 -45.2439 -10.8757 TIMING: 44706000 CPU: 31997, 0.00839481/step Wall: 31997, 0.00839481/step, 12.345 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44706000 1886.3748 10380.0166 6820.7531 85.1730 -68098.8424 -493.2996 0.0000 0.0000 21753.5344 -27666.2900 307.4102 -49419.8245 -27496.6562 309.0306 67.2323 89.5272 310532.3942 -4.4865 -3.7666 PRESSURE: 44706500 345.32 226.106 187.385 226.106 223.149 -247.452 187.385 -247.452 -631.14 GPRESSURE: 44706500 268.637 160.553 76.4939 245.467 394.65 -218.757 4.95544 -66.8618 -668.97 PRESSAVG: 44706500 -34.0367 -1.2447 35.8379 -1.2447 35.0547 -58.4319 35.8379 -58.4319 8.79318 GPRESSAVG: 44706500 -34.5301 -3.64879 37.3298 -1.52184 36.0594 -59.7482 35.8608 -57.7807 9.17602 TIMING: 44706500 CPU: 32001.2, 0.00836992/step Wall: 32001.2, 0.00836992/step, 12.3073 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44706500 1807.6114 10259.2684 6809.6699 100.4870 -67802.6561 -700.3587 0.0000 0.0000 22116.4665 -27409.5116 312.5390 -49525.9781 -27235.7813 309.3700 -20.8902 -1.8946 311120.8162 3.2704 3.5684 PRESSURE: 44707000 256.431 318.042 303.426 318.042 -100.57 170.625 303.426 170.625 290.39 GPRESSURE: 44707000 268.851 630.207 251.013 51.2953 -75.5766 175.912 -20.047 233.174 327.114 PRESSAVG: 44707000 -9.27097 -61.2848 6.24746 -61.2848 11.4714 25.3182 6.24746 25.3182 27.0846 GPRESSAVG: 44707000 -11.0005 -60.6849 4.68373 -62.0364 12.4343 23.7474 5.40839 24.7438 25.9444 TIMING: 44707000 CPU: 32005.4, 0.00840273/step Wall: 32005.4, 0.00840273/step, 12.3544 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44707000 1940.5854 10201.3489 6857.5620 88.5494 -67459.4728 -753.0753 0.0000 0.0000 21800.0690 -27324.4332 308.0678 -49124.5023 -27153.4459 310.2145 148.7501 173.4628 310889.2641 9.7617 9.1260 PRESSURE: 44707500 -327.478 186.014 349.081 186.014 483.099 382.939 349.081 382.939 76.3756 GPRESSURE: 44707500 -197.647 221.82 488.019 127.008 267.005 380.717 339.176 123.961 198.676 PRESSAVG: 44707500 -18.751 -13.3727 -0.439317 -13.3727 22.5128 51.1562 -0.439317 51.1562 -34.4322 GPRESSAVG: 44707500 -20.0249 -12.4729 -1.20213 -12.6576 22.2815 52.8467 -0.150879 52.0574 -32.4953 TIMING: 44707500 CPU: 32009.5, 0.00833049/step Wall: 32009.5, 0.00833049/step, 12.247 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44707500 1841.9502 10321.1549 6812.0856 80.1960 -67620.5178 -651.0545 0.0000 0.0000 22012.3222 -27203.8634 311.0672 -49216.1856 -27038.2327 310.6011 77.3321 89.3449 310573.9152 -10.2234 -10.0796 LDB: ============= START OF LOAD BALANCING ============== 32011.8 LDB: ============== END OF LOAD BALANCING =============== 32011.8 LDB: =============== DONE WITH MIGRATION ================ 32011.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32012.1 LDB: Largest compute 2936 load 0.038136 is 12.8% of average load 0.298082 LDB: Average compute 0.010244 is 3.4% of average load 0.298082 LDB: TIME 32012.1 LOAD: AVG 0.298082 MAX 0.320865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32012.1 LOAD: AVG 0.298082 MAX 0.320865 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32012.1 LOAD: AVG 0.298082 MAX 0.31441 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32012.1 LDB: =============== DONE WITH MIGRATION ================ 32012.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44708000 -371.365 137.432 -55.5082 137.432 494.08 -84.8532 -55.5082 -84.8532 -87.6893 GPRESSURE: 44708000 -372.276 76.966 68.3885 -5.16615 425.201 -266.664 20.7875 -113.239 -44.1541 PRESSAVG: 44708000 -52.8641 -3.76212 -27.6732 -3.76212 53.7309 1.07684 -27.6732 1.07684 -5.76209 GPRESSAVG: 44708000 -53.8869 -1.93925 -27.134 -3.94301 53.3342 0.252693 -30.3177 0.687615 -8.25716 TIMING: 44708000 CPU: 32013.7, 0.00838827/step Wall: 32013.7, 0.00838828/step, 12.3308 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44708000 1828.5790 10255.1354 6824.7247 80.5686 -67659.1666 -694.7508 0.0000 0.0000 22072.5930 -27292.3165 311.9190 -49364.9096 -27129.7293 309.3667 11.6753 2.9237 311678.5802 -1.6318 -2.9366 PRESSURE: 44708500 -426.097 165.429 -59.42 165.429 245.376 -14.513 -59.42 -14.513 -312.99 GPRESSURE: 44708500 -515.316 248.036 -75.6998 201.372 231.655 -95.2492 -33.5675 -187.298 -154.069 PRESSAVG: 44708500 -42.4817 42.1684 72.216 42.1684 77.3683 -2.73666 72.216 -2.73666 1.22254 GPRESSAVG: 44708500 -43.2639 41.9199 71.874 42.2671 78.1149 -2.9877 72.87 -3.19927 2.19806 TIMING: 44708500 CPU: 32017.9, 0.0083794/step Wall: 32017.9, 0.0083794/step, 12.3165 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44708500 1822.9321 10285.1407 6816.4906 95.7628 -67419.8901 -966.4108 0.0000 0.0000 21855.4779 -27510.4967 308.8508 -49365.9746 -27335.4099 309.2592 -164.5706 -145.9101 310994.8341 12.0364 12.3497 PRESSURE: 44709000 29.057 -64.4223 -339.795 -64.4223 -400.332 253.73 -339.795 253.73 -219.828 GPRESSURE: 44709000 -101.277 -60.3708 -168.74 159.693 -217.738 323.631 -399.663 290.817 -246.79 PRESSAVG: 44709000 22.0982 -50.0634 63.2279 -50.0634 -36.9249 -40.572 63.2279 -40.572 -12.5456 GPRESSAVG: 44709000 23.3818 -47.3993 63.9563 -48.6175 -36.6258 -39.0781 62.65 -41.6395 -12.4473 TIMING: 44709000 CPU: 32022.1, 0.00834563/step Wall: 32022.1, 0.00834563/step, 12.2658 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44709000 1853.7258 10366.9210 6861.3724 72.9187 -67713.6172 -655.3868 0.0000 0.0000 21985.8053 -27228.2608 310.6925 -49214.0661 -27054.5122 309.1464 -197.0342 -188.6014 310524.7576 -9.1241 -8.5638 LDB: ============= START OF LOAD BALANCING ============== 32025.1 LDB: ============== END OF LOAD BALANCING =============== 32025.1 LDB: =============== DONE WITH MIGRATION ================ 32025.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32025.5 LDB: Largest compute 137 load 0.037474 is 12.6% of average load 0.298329 LDB: Average compute 0.010241 is 3.4% of average load 0.298329 LDB: TIME 32025.5 LOAD: AVG 0.298329 MAX 0.318585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32025.5 LOAD: AVG 0.298329 MAX 0.318585 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32025.5 LOAD: AVG 0.298329 MAX 0.314289 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32025.5 LDB: =============== DONE WITH MIGRATION ================ 32025.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44709500 -177.716 -158.307 259.023 -158.307 340.434 -401.406 259.023 -401.406 250.137 GPRESSURE: 44709500 -27.3245 63.5658 141.313 22.5921 362.284 -372.744 310.377 -432.021 179.175 PRESSAVG: 44709500 33.9879 25.1901 10.9811 25.1901 -1.72983 -45.684 10.9811 -45.684 13.578 GPRESSAVG: 44709500 35.0393 25.8124 11.115 25.7403 -3.39668 -45.9775 10.1886 -44.7707 14.9062 TIMING: 44709500 CPU: 32026.3, 0.00840761/step Wall: 32026.3, 0.00840761/step, 12.3557 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44709500 1869.5881 10373.3192 6819.3007 78.0662 -67949.8067 -388.1205 0.0000 0.0000 22135.7018 -27061.9512 312.8108 -49197.6531 -26895.7861 309.9350 137.6185 171.3779 310218.8879 15.2787 15.5163 WRITING COORDINATES TO DCD FILE AT STEP 44710000 WRITING COORDINATES TO RESTART FILE AT STEP 44710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44710000 91.3035 -186.466 -13.2817 -186.466 -195.187 360.9 -13.2817 360.9 -269.446 GPRESSURE: 44710000 71.5372 20.9538 124.358 -54.8876 -152.485 294.109 14.015 230.375 -194.777 PRESSAVG: 44710000 -85.6345 52.3589 52.3927 52.3589 87.1029 32.6358 52.3927 32.6358 0.942009 GPRESSAVG: 44710000 -85.5134 52.3339 50.1132 54.0246 87.1084 31.0283 54.7658 35.5881 3.04366 TIMING: 44710000 CPU: 32030.5, 0.00841006/step Wall: 32030.5, 0.00841006/step, 12.3581 hours remaining, 3845.406250 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: 44710000 1829.3002 10292.1990 6839.5442 90.7173 -67644.0032 -805.3150 0.0000 0.0000 22024.0398 -27373.5177 311.2328 -49397.5575 -27190.2635 310.2771 -124.4432 -91.9083 311402.9445 0.8035 1.5462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44710000 PRESSURE: 44710500 886.407 194.99 157.293 194.99 262.566 -608.832 157.293 -608.832 -263.941 GPRESSURE: 44710500 762.383 -65.5294 123.872 245.104 393.304 -581.515 58.8695 -524.606 -175.59 PRESSAVG: 44710500 -9.60933 -38.4218 12.4615 -38.4218 5.2301 52.8838 12.4615 52.8838 8.91384 GPRESSAVG: 44710500 -10.2555 -39.2939 12.2798 -40.7189 5.40817 53.0338 12.2322 55.3942 10.1539 TIMING: 44710500 CPU: 32034.7, 0.00844452/step Wall: 32034.7, 0.00844452/step, 12.4076 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44710500 1829.3265 10277.6278 6842.1239 64.5221 -67607.6263 -728.4717 0.0000 0.0000 22101.2819 -27221.2157 312.3244 -49322.4977 -27052.6457 310.2311 295.0107 326.6990 310422.8129 1.5115 1.7689 LDB: ============= START OF LOAD BALANCING ============== 32038.6 LDB: ============== END OF LOAD BALANCING =============== 32038.6 LDB: =============== DONE WITH MIGRATION ================ 32038.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32038.9 LDB: Largest compute 952 load 0.037617 is 12.6% of average load 0.298460 LDB: Average compute 0.010238 is 3.4% of average load 0.298460 LDB: TIME 32038.9 LOAD: AVG 0.29846 MAX 0.317449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32038.9 LOAD: AVG 0.29846 MAX 0.317449 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32038.9 LOAD: AVG 0.29846 MAX 0.314666 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32039 LDB: =============== DONE WITH MIGRATION ================ 32039 Info: useSync: 1 useProxySync: 0 PRESSURE: 44711000 -483.692 103.209 315 103.209 -705.427 -39.6111 315 -39.6111 -506.528 GPRESSURE: 44711000 -333.317 5.5265 65.6341 350.596 -681.01 -100.541 313.481 176.908 -607.077 PRESSAVG: 44711000 -48.5033 -39.6983 12.2093 -39.6983 70.2639 -12.467 12.2093 -12.467 17.4632 GPRESSAVG: 44711000 -45.9087 -41.9402 12.6435 -40.3723 70.0607 -11.6399 12.4679 -12.8307 16.7122 TIMING: 44711000 CPU: 32038.9, 0.00838086/step Wall: 32038.9, 0.00838086/step, 12.3129 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44711000 1868.3014 10471.8070 6802.3348 90.5425 -67737.5606 -732.1755 0.0000 0.0000 21743.1899 -27493.5606 307.2640 -49236.7505 -27327.6652 309.6857 -565.2156 -540.4682 310283.2876 13.0746 13.6214 PRESSURE: 44711500 325.791 140.308 -550.394 140.308 68.777 -97.9962 -550.394 -97.9962 -204.281 GPRESSURE: 44711500 254.43 50.1887 -588.696 232.845 139.757 -92.1027 -524.97 40.2185 -92.6327 PRESSAVG: 44711500 4.26549 -69.397 12.9404 -69.397 22.0033 -11.038 12.9404 -11.038 -9.56441 GPRESSAVG: 44711500 4.8037 -67.9756 13.2208 -68.7778 22.6979 -9.16876 13.7673 -11.2791 -8.54313 TIMING: 44711500 CPU: 32043.1, 0.00840441/step Wall: 32043.1, 0.00840441/step, 12.3463 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44711500 1868.9367 10401.2724 6882.0024 74.4700 -67719.8127 -638.7033 0.0000 0.0000 21995.1144 -27136.7202 310.8241 -49131.8346 -26959.2040 309.4308 63.4290 100.5180 310185.5288 5.5681 6.3195 PRESSURE: 44712000 339.276 279.371 -41.6271 279.371 581.502 -211.936 -41.6271 -211.936 697.958 GPRESSURE: 44712000 353.458 251.153 -173.905 194.696 705.344 -107.812 -9.07594 -302.265 676.961 PRESSAVG: 44712000 -35.9637 -45.0121 28.2225 -45.0121 25.6621 -68.0197 28.2225 -68.0197 -11.4111 GPRESSAVG: 44712000 -34.6187 -45.5845 27.4524 -44.5168 25.9062 -68.6212 31.5868 -68.8522 -11.2988 TIMING: 44712000 CPU: 32047.3, 0.00836612/step Wall: 32047.3, 0.00836612/step, 12.2889 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44712000 1919.1294 10284.6538 6874.0231 96.3989 -67925.9004 -484.2110 0.0000 0.0000 22074.5248 -27161.3814 311.9463 -49235.9061 -26988.9059 311.3428 539.5786 578.5878 309150.4531 -7.2376 -6.6704 LDB: ============= START OF LOAD BALANCING ============== 32052 LDB: ============== END OF LOAD BALANCING =============== 32052 LDB: =============== DONE WITH MIGRATION ================ 32052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32052.4 LDB: Largest compute 754 load 0.036317 is 12.2% of average load 0.296749 LDB: Average compute 0.010210 is 3.4% of average load 0.296749 LDB: TIME 32052.4 LOAD: AVG 0.296749 MAX 0.318019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32052.4 LOAD: AVG 0.296749 MAX 0.318019 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32052.4 LOAD: AVG 0.296749 MAX 0.312518 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32052.4 LDB: =============== DONE WITH MIGRATION ================ 32052.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44712500 167.982 -2.51073 29.959 -2.51073 131.243 177.726 29.959 177.726 425.228 GPRESSURE: 44712500 71.5612 85.9629 -47.8113 53.7028 326.353 151.279 35.044 95.4239 350.441 PRESSAVG: 44712500 67.3252 8.99395 45.7578 8.99395 -55.178 -12.4871 45.7578 -12.4871 -34.0812 GPRESSAVG: 44712500 65.7678 8.36484 45.1991 9.98996 -55.6397 -11.2451 42.3197 -12.7521 -33.9357 TIMING: 44712500 CPU: 32051.5, 0.00839707/step Wall: 32051.5, 0.00839707/step, 12.3332 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44712500 1844.3429 10290.8884 6886.5666 89.0328 -67916.0558 -601.3031 0.0000 0.0000 21967.5401 -27438.9881 310.4344 -49406.5282 -27267.5522 311.0501 241.4843 249.4517 310512.0256 -7.3114 -7.9359 PRESSURE: 44713000 -108.774 -198.812 -122.887 -198.812 -448.655 -76.3646 -122.887 -76.3646 449.871 GPRESSURE: 44713000 -78.1556 -284.912 31.772 -215.095 -430.227 -205.844 -69.5448 -182.527 425.415 PRESSAVG: 44713000 22.5037 26.7931 53.0729 26.7931 -42.9312 -66.6369 53.0729 -66.6369 2.61618 GPRESSAVG: 44713000 24.2708 26.7343 53.574 27.8381 -44.4395 -67.2899 53.2188 -66.0412 3.44607 TIMING: 44713000 CPU: 32055.7, 0.00843169/step Wall: 32055.7, 0.00843169/step, 12.3829 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44713000 1851.8700 10458.8602 6883.1105 88.8530 -67948.2963 -553.2679 0.0000 0.0000 21640.9996 -27577.8709 305.8199 -49218.8705 -27410.2798 309.8580 -35.8525 -27.6558 311722.3850 -5.9371 -5.5742 PRESSURE: 44713500 -75.6575 -271.556 62.9257 -271.556 479.256 -159.506 62.9257 -159.506 -153.909 GPRESSURE: 44713500 -77.1492 -482.02 233.47 -67.0905 490.483 -400.307 -10.076 -243.982 -99.3511 PRESSAVG: 44713500 24.0831 -8.39829 97.0431 -8.39829 -5.04483 -86.35 97.0431 -86.35 -15.8217 GPRESSAVG: 44713500 24.9273 -8.11928 96.3829 -10.9386 -4.61617 -87.2925 97.7924 -87.1083 -15.3311 TIMING: 44713500 CPU: 32059.9, 0.00840533/step Wall: 32059.9, 0.00840533/step, 12.343 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44713500 1851.4737 10492.8458 6840.7370 73.7693 -67842.3615 -626.2085 0.0000 0.0000 22074.8640 -27134.8802 311.9511 -49209.7442 -26964.4894 309.4450 83.2300 104.6610 311042.5071 1.0722 1.6600 LDB: ============= START OF LOAD BALANCING ============== 32065.5 LDB: ============== END OF LOAD BALANCING =============== 32065.5 LDB: =============== DONE WITH MIGRATION ================ 32065.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32065.8 LDB: Largest compute 952 load 0.038289 is 12.9% of average load 0.297808 LDB: Average compute 0.010211 is 3.4% of average load 0.297808 LDB: TIME 32065.8 LOAD: AVG 0.297808 MAX 0.319752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32065.8 LOAD: AVG 0.297808 MAX 0.319752 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32065.8 LOAD: AVG 0.297808 MAX 0.314061 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32065.8 LDB: =============== DONE WITH MIGRATION ================ 32065.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44714000 335.426 -325.176 374.177 -325.176 211.119 -219.323 374.177 -219.323 -338.416 GPRESSURE: 44714000 235.947 -358.43 473.521 -324.392 287.962 -53.5415 329.536 -264.841 -187.724 PRESSAVG: 44714000 -68.774 -77.9982 17.0699 -77.9982 27.8563 6.2872 17.0699 6.2872 2.52096 GPRESSAVG: 44714000 -67.982 -78.9446 16.7813 -78.5662 26.4608 7.29938 15.8777 6.86257 1.77457 TIMING: 44714000 CPU: 32064.1, 0.00836998/step Wall: 32064.1, 0.00836997/step, 12.2899 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44714000 1920.5129 10418.5579 6898.6397 82.4300 -67968.3222 -431.5645 0.0000 0.0000 22014.5589 -27065.1874 311.0988 -49079.7463 -26894.6720 311.6843 69.3761 112.0617 311298.6373 -12.7989 -13.2489 PRESSURE: 44714500 41.7307 7.42108 -136.453 7.42108 91.5185 256.67 -136.453 256.67 521.295 GPRESSURE: 44714500 -86.6671 67.9455 -46.9886 -121.054 170.447 195.995 44.7631 223.655 588.741 PRESSAVG: 44714500 30.1835 -8.86527 51.7751 -8.86527 9.1301 0.591828 51.7751 0.591828 -4.33443 GPRESSAVG: 44714500 31.1286 -9.52771 51.3722 -8.54319 10.52 -1.05409 53.704 2.4383 -2.16961 TIMING: 44714500 CPU: 32068.3, 0.00834781/step Wall: 32068.3, 0.00834781/step, 12.2562 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44714500 1831.2092 10319.0214 6885.7984 83.7094 -67685.7850 -628.5673 0.0000 0.0000 22028.8088 -27165.8052 311.3002 -49194.6140 -26992.8817 311.9880 218.1814 224.1738 311242.7936 11.6597 13.1597 WRITING COORDINATES TO DCD FILE AT STEP 44715000 WRITING COORDINATES TO RESTART FILE AT STEP 44715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44715000 481.449 -164.861 253.598 -164.861 -343.781 297.974 253.598 297.974 259.994 GPRESSURE: 44715000 403.671 35.8906 102.987 -163.511 -166.427 177.669 178.296 322.072 184.113 PRESSAVG: 44715000 8.15084 12.6906 27.399 12.6906 -6.97581 2.90464 27.399 2.90464 -11.726 GPRESSAVG: 44715000 10.4611 15.3395 27.4075 13.5171 -8.2744 2.93613 25.6698 3.57227 -13.7099 TIMING: 44715000 CPU: 32072.5, 0.00841249/step Wall: 32072.5, 0.00841249/step, 12.35 hours remaining, 3845.406250 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: 44715000 1852.4721 10377.7900 6894.8027 88.5441 -68120.3815 -410.2058 0.0000 0.0000 22050.3821 -27266.5963 311.6051 -49316.9785 -27086.3658 310.8826 132.5543 140.4524 311710.4299 -3.5170 -3.8411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44715000 PRESSURE: 44715500 -121.772 -312.178 34.2998 -312.178 -592.955 -15.9273 34.2998 -15.9273 -479.97 GPRESSURE: 44715500 -99.5987 -113.842 -190.04 -256.649 -572.065 -171.731 370.33 186.918 -476.408 PRESSAVG: 44715500 7.36648 -25.9295 -8.01075 -25.9295 -24.6543 40.765 -8.01075 40.765 10.5405 GPRESSAVG: 44715500 6.45594 -27.7662 -8.82046 -28.3933 -24.033 39.3521 -8.63124 40.2212 10.7263 TIMING: 44715500 CPU: 32076.7, 0.00841599/step Wall: 32076.7, 0.00841598/step, 12.354 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44715500 1827.7072 10385.2666 6852.7864 76.7055 -67559.4871 -694.5516 0.0000 0.0000 21841.1058 -27270.4673 308.6477 -49111.5731 -27097.6357 310.5526 -398.2324 -382.6904 311394.3336 -2.2491 -2.2836 LDB: ============= START OF LOAD BALANCING ============== 32078.9 LDB: ============== END OF LOAD BALANCING =============== 32078.9 LDB: =============== DONE WITH MIGRATION ================ 32078.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32079.2 LDB: Largest compute 103 load 0.037855 is 12.7% of average load 0.297207 LDB: Average compute 0.010194 is 3.4% of average load 0.297207 LDB: TIME 32079.3 LOAD: AVG 0.297207 MAX 0.32627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32079.3 LOAD: AVG 0.297207 MAX 0.32627 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32079.3 LOAD: AVG 0.297207 MAX 0.313458 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32079.3 LDB: =============== DONE WITH MIGRATION ================ 32079.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44716000 -127.056 -67.3265 -255.629 -67.3265 798.052 -435.355 -255.629 -435.355 46.4439 GPRESSURE: 44716000 -7.65772 -79.3319 -332.775 -73.9874 852.587 -292.639 -275.574 -200.11 -69.4422 PRESSAVG: 44716000 -48.8074 18.629 41.7075 18.629 -4.31312 -7.34561 41.7075 -7.34561 10.7042 GPRESSAVG: 44716000 -50.1942 20.1572 38.6864 17.6051 -3.02613 -7.40367 40.4603 -5.2997 10.4034 TIMING: 44716000 CPU: 32080.9, 0.00841087/step Wall: 32080.9, 0.00841087/step, 12.3453 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44716000 1882.1286 10266.6620 6927.0964 73.2889 -67739.9285 -567.2845 0.0000 0.0000 22065.9924 -27092.0447 311.8257 -49158.0370 -26905.0463 310.3898 239.1468 258.4958 310597.1965 -14.1388 -14.2723 PRESSURE: 44716500 409.678 -329.041 107.736 -329.041 504.97 -301.718 107.736 -301.718 547.36 GPRESSURE: 44716500 352.619 -388.147 130.835 -348.371 450.499 -291.047 75.2221 -490.638 678.225 PRESSAVG: 44716500 -22.2049 43.3428 54.8124 43.3428 3.04425 -17.5161 54.8124 -17.5161 2.86919 GPRESSAVG: 44716500 -21.4377 41.459 56.0363 43.1208 2.87225 -16.0638 55.1464 -19.9407 2.00139 TIMING: 44716500 CPU: 32085.1, 0.00839429/step Wall: 32085.1, 0.00839429/step, 12.3198 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44716500 1884.7301 10433.9802 6864.2231 85.3458 -67927.3660 -429.4211 0.0000 0.0000 22056.9719 -27031.5360 311.6982 -49088.5078 -26860.9763 311.7664 487.3361 493.7811 311365.4486 -5.4305 -5.5214 PRESSURE: 44717000 8.34322 -61.0694 291.744 -61.0694 64.9497 -179.991 291.744 -179.991 -162.982 GPRESSURE: 44717000 149.45 57.9982 227.548 -94.6967 -33.9191 -111.296 185.001 -150.286 -181.313 PRESSAVG: 44717000 81.3983 -37.2461 7.69268 -37.2461 -63.0754 -21.1786 7.69268 -21.1786 3.79284 GPRESSAVG: 44717000 81.5434 -33.8529 6.40754 -37.0016 -64.6057 -21.9622 5.34069 -17.9193 3.63642 TIMING: 44717000 CPU: 32089.3, 0.00838849/step Wall: 32089.3, 0.00838849/step, 12.3101 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44717000 1865.8844 10176.1824 6892.4401 85.4046 -67888.6777 -423.2431 0.0000 0.0000 21931.4087 -27360.6006 309.9238 -49292.0092 -27187.1894 310.8018 -29.8964 -21.9273 311201.4011 7.3719 6.8580 LDB: ============= START OF LOAD BALANCING ============== 32092.3 LDB: ============== END OF LOAD BALANCING =============== 32092.3 LDB: =============== DONE WITH MIGRATION ================ 32092.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32092.7 LDB: Largest compute 2937 load 0.037641 is 12.7% of average load 0.295798 LDB: Average compute 0.010164 is 3.4% of average load 0.295798 LDB: TIME 32092.7 LOAD: AVG 0.295798 MAX 0.317411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32092.7 LOAD: AVG 0.295798 MAX 0.317411 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32092.7 LOAD: AVG 0.295798 MAX 0.312002 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32092.7 LDB: =============== DONE WITH MIGRATION ================ 32092.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44717500 -421.821 -33.6143 28.4243 -33.6143 149.616 430.28 28.4243 430.28 -686.086 GPRESSURE: 44717500 -385.523 -161.195 -61.5669 -170.187 159.433 332.988 100.811 361.707 -536.576 PRESSAVG: 44717500 39.4255 23.9781 18.4435 23.9781 -23.9952 73.9742 18.4435 73.9742 7.53426 GPRESSAVG: 44717500 40.4277 23.481 17.5311 24.2209 -24.8177 74.5454 18.3106 72.3034 6.03082 TIMING: 44717500 CPU: 32093.5, 0.00838714/step Wall: 32093.5, 0.00838714/step, 12.307 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44717500 1865.9023 10266.3009 6845.6299 78.9697 -68023.0207 -452.6806 0.0000 0.0000 22080.6013 -27338.2972 312.0321 -49418.8986 -27158.9250 308.9454 -319.4302 -254.2224 312019.6106 7.6548 7.2136 PRESSURE: 44718000 -218.597 -91.3742 -295.676 -91.3742 9.64485 343.158 -295.676 343.158 -119.91 GPRESSURE: 44718000 -167.736 -6.7969 -129.187 -89.6063 -20.7737 317.374 -289.828 51.9584 -153.914 PRESSAVG: 44718000 34.5418 -11.6698 30.4826 -11.6698 -71.3317 50.1264 30.4826 50.1264 -15.4905 GPRESSAVG: 44718000 34.9232 -10.5218 30.615 -12.793 -70.9182 49.6696 30.9208 48.0362 -14.7894 TIMING: 44718000 CPU: 32097.7, 0.00839746/step Wall: 32097.7, 0.00839746/step, 12.3209 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44718000 1820.4475 10408.9748 6861.4768 92.3317 -67589.3515 -674.9999 0.0000 0.0000 21837.6119 -27243.5087 308.5983 -49081.1206 -27068.3138 310.1926 -109.6205 -114.1414 311721.9388 -17.4268 -16.9282 PRESSURE: 44718500 -314.896 128.307 211.3 128.307 208.175 -416.564 211.3 -416.564 -98.5698 GPRESSURE: 44718500 -244.958 -15.478 365.857 59.2465 96.252 -227.313 159.484 -323.031 -27.7084 PRESSAVG: 44718500 29.1844 -7.37146 22.3122 -7.37146 -53.0739 -17.6925 22.3122 -17.6925 -6.2888 GPRESSAVG: 44718500 29.5898 -5.65498 21.9892 -5.57927 -53.4783 -18.2298 21.3737 -17.5269 -6.01102 TIMING: 44718500 CPU: 32101.8, 0.00836669/step Wall: 32101.8, 0.00836669/step, 12.2746 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44718500 1905.6988 10357.4294 6874.0896 86.9914 -68004.3396 -430.1714 0.0000 0.0000 21881.9529 -27328.3488 309.2249 -49210.3017 -27155.1374 310.9117 -68.4303 -58.8048 311805.3919 -10.0595 -9.9665 LDB: ============= START OF LOAD BALANCING ============== 32105.7 LDB: ============== END OF LOAD BALANCING =============== 32105.7 LDB: =============== DONE WITH MIGRATION ================ 32105.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32106.1 LDB: Largest compute 952 load 0.036561 is 12.3% of average load 0.296183 LDB: Average compute 0.010186 is 3.4% of average load 0.296183 LDB: TIME 32106.1 LOAD: AVG 0.296183 MAX 0.319188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32106.1 LOAD: AVG 0.296183 MAX 0.319188 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32106.1 LOAD: AVG 0.296183 MAX 0.312234 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32106.1 LDB: =============== DONE WITH MIGRATION ================ 32106.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44719000 99.1308 -185.269 181.858 -185.269 134.246 -148.88 181.858 -148.88 225.798 GPRESSURE: 44719000 45.7418 -204.106 -17.5043 -72.4552 131.555 -160.207 258.177 -26.8185 318.37 PRESSAVG: 44719000 73.8685 -19.2494 -16.9902 -19.2494 -73.8804 -11.9232 -16.9902 -11.9232 -12.7874 GPRESSAVG: 44719000 74.2947 -19.7319 -15.0656 -20.7332 -73.4939 -12.4341 -14.3225 -11.4083 -12.0328 TIMING: 44719000 CPU: 32106, 0.00837106/step Wall: 32106, 0.00837106/step, 12.2799 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44719000 1892.8409 10328.5724 6871.8700 78.9358 -68069.1877 -453.9466 0.0000 0.0000 21947.5693 -27403.3458 310.1522 -49350.9151 -27222.9334 310.1318 153.0582 165.2225 310128.0624 -4.2664 -3.7440 PRESSURE: 44719500 -71.8901 -203.761 -399.308 -203.761 155.61 -38.2366 -399.308 -38.2366 744.552 GPRESSURE: 44719500 47.5467 -337.064 -351.976 30.6079 176.279 -35.3299 -97.3226 250.957 723.967 PRESSAVG: 44719500 -11.5768 0.651288 62.5995 0.651288 21.1185 40.9435 62.5995 40.9435 -24.6169 GPRESSAVG: 44719500 -11.4726 -0.579008 62.9257 2.3096 20.7003 41.0669 61.5949 39.4243 -22.9806 TIMING: 44719500 CPU: 32110.2, 0.00839786/step Wall: 32110.2, 0.00839787/step, 12.318 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44719500 1838.5703 10483.1445 6895.5449 84.3794 -67958.4121 -564.3311 0.0000 0.0000 21879.2030 -27341.9012 309.1861 -49221.1042 -27175.8374 309.8048 276.0906 315.9308 311149.2446 -5.0251 -4.5843 WRITING COORDINATES TO DCD FILE AT STEP 44720000 WRITING COORDINATES TO RESTART FILE AT STEP 44720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44720000 122.328 78.2775 -11.2718 78.2775 12.4891 -529.949 -11.2718 -529.949 -259.852 GPRESSURE: 44720000 142.825 155.169 71.6371 51.2239 11.345 -304.541 -281.457 -595.11 -215.863 PRESSAVG: 44720000 13.0213 52.9134 -43.3478 52.9134 -43.9243 -24.1399 -43.3478 -24.1399 29.3914 GPRESSAVG: 44720000 13.5052 54.8573 -45.6397 52.9662 -44.9295 -25.1502 -44.8334 -23.3636 28.7257 TIMING: 44720000 CPU: 32114.4, 0.0084195/step Wall: 32114.4, 0.0084195/step, 12.3486 hours remaining, 3845.406250 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: 44720000 1865.5857 10365.5184 6878.8052 85.4129 -68049.9040 -436.9166 0.0000 0.0000 21943.1150 -27348.3835 310.0892 -49291.4985 -27172.8921 310.7202 -41.6784 -20.5646 310450.0231 -0.5039 -0.8995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44720000 LDB: ============= START OF LOAD BALANCING ============== 32119.2 LDB: ============== END OF LOAD BALANCING =============== 32119.2 LDB: =============== DONE WITH MIGRATION ================ 32119.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32119.5 LDB: Largest compute 952 load 0.036121 is 12.1% of average load 0.298426 LDB: Average compute 0.010220 is 3.4% of average load 0.298426 LDB: TIME 32119.5 LOAD: AVG 0.298426 MAX 0.329405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32119.5 LOAD: AVG 0.298426 MAX 0.329405 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32119.5 LOAD: AVG 0.298426 MAX 0.314206 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32119.5 LDB: =============== DONE WITH MIGRATION ================ 32119.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44720500 82.0276 205.525 -37.3006 205.525 -368.001 45.6368 -37.3006 45.6368 -49.0078 GPRESSURE: 44720500 155.149 129.657 -22.9812 408.592 -150.331 170.387 91.8624 5.05701 -230.989 PRESSAVG: 44720500 12.0338 63.8247 11.0578 63.8247 -20.8906 -15.2208 11.0578 -15.2208 -20.0551 GPRESSAVG: 44720500 12.3433 61.2782 9.78139 64.4188 -20.9268 -14.5879 11.2266 -15.1902 -19.7191 TIMING: 44720500 CPU: 32118.7, 0.00842386/step Wall: 32118.7, 0.00842386/step, 12.3538 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44720500 1874.5493 10377.5181 6846.7261 83.3299 -67901.6965 -610.7976 0.0000 0.0000 22158.2644 -27172.1062 313.1296 -49330.3707 -26991.6277 310.3827 -111.6604 -75.3904 310059.5112 -9.6373 -9.4342 PRESSURE: 44721000 -360.124 168.4 285.331 168.4 106.383 163.714 285.331 163.714 -517.326 GPRESSURE: 44721000 -279.819 292.23 235.821 67.4037 176.098 -83.0157 285.646 219.056 -523.048 PRESSAVG: 44721000 51.8682 37.127 -6.89051 37.127 -76.9877 21.1102 -6.89051 21.1102 9.35476 GPRESSAVG: 44721000 52.0734 39.386 -7.0046 37.1353 -76.2048 18.1469 -6.04956 22.5996 9.87551 TIMING: 44721000 CPU: 32122.8, 0.00836353/step Wall: 32122.8, 0.00836353/step, 12.2642 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44721000 1862.0787 10449.6487 6876.6246 81.7946 -67655.1569 -574.2704 0.0000 0.0000 21955.2337 -27004.0471 310.2605 -48959.2808 -26827.5041 310.7565 -257.0225 -208.9230 311743.0233 -5.2549 -4.7520 PRESSURE: 44721500 405.484 16.9132 322.785 16.9132 -133.12 118.693 322.785 118.693 -340.402 GPRESSURE: 44721500 459.041 60.5353 109.881 26.6631 -145.111 278.332 155.252 9.39971 -294.164 PRESSAVG: 44721500 6.23957 7.5037 81.2216 7.5037 58.2027 2.1424 81.2216 2.1424 -7.03567 GPRESSAVG: 44721500 7.1061 3.86561 80.7918 11.2482 59.9702 3.30149 79.8191 3.11312 -7.12999 TIMING: 44721500 CPU: 32127, 0.00838485/step Wall: 32127, 0.00838485/step, 12.2943 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44721500 1844.2104 10383.0405 6833.8109 92.3618 -67847.7411 -431.5052 0.0000 0.0000 21910.9472 -27214.8754 309.6347 -49125.8226 -27044.2697 311.9159 -22.6791 6.5887 311448.1757 19.1355 19.9821 LDB: ============= START OF LOAD BALANCING ============== 32132.6 LDB: ============== END OF LOAD BALANCING =============== 32132.6 LDB: =============== DONE WITH MIGRATION ================ 32132.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32133 LDB: Largest compute 131 load 0.038024 is 12.8% of average load 0.297076 LDB: Average compute 0.010186 is 3.4% of average load 0.297076 LDB: TIME 32133 LOAD: AVG 0.297076 MAX 0.317106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32133 LOAD: AVG 0.297076 MAX 0.317106 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32133 LOAD: AVG 0.297076 MAX 0.312229 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32133 LDB: =============== DONE WITH MIGRATION ================ 32133 Info: useSync: 1 useProxySync: 0 PRESSURE: 44722000 -24.2265 384.969 -507.405 384.969 156.333 112.114 -507.405 112.114 688.579 GPRESSURE: 44722000 6.51818 387.74 -304.403 362.481 162.508 133.834 -195.564 204.631 696.062 PRESSAVG: 44722000 15.4644 45.1792 70.918 45.1792 -95.2512 61.7442 70.918 61.7442 11.7136 GPRESSAVG: 44722000 13.9352 45.2987 70.6071 44.7944 -94.269 61.5433 73.9469 61.1026 12.4621 TIMING: 44722000 CPU: 32131.2, 0.00841223/step Wall: 32131.2, 0.00841223/step, 12.3333 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44722000 1829.8462 10420.3520 6833.8610 89.0150 -67854.3414 -411.3427 0.0000 0.0000 21737.1309 -27355.4790 307.1784 -49092.6099 -27178.4561 309.7892 273.5618 288.3629 312173.0674 -22.6911 -22.6239 PRESSURE: 44722500 271.271 -194.213 -101.182 -194.213 354.986 -152.883 -101.182 -152.883 319.811 GPRESSURE: 44722500 373.095 -280.364 -121.727 -266.194 344.434 -175.835 -86.2296 -92.6529 279.03 PRESSAVG: 44722500 -27.8501 -59.1113 7.48722 -59.1113 -31.6287 42.1137 7.48722 42.1137 -40.4405 GPRESSAVG: 44722500 -27.836 -57.775 7.0143 -58.9158 -31.8779 40.4369 4.6999 43.5645 -39.4148 TIMING: 44722500 CPU: 32135.4, 0.00832689/step Wall: 32135.4, 0.00832689/step, 12.207 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44722500 1864.5740 10369.8696 6854.8932 97.1429 -67818.1201 -492.0412 0.0000 0.0000 21963.4553 -27160.2263 310.3767 -49123.6815 -26991.6271 309.5058 315.3559 332.1864 311452.3865 -33.3064 -33.0429 PRESSURE: 44723000 -180.225 123.168 -313.214 123.168 -184.362 -387.85 -313.214 -387.85 -599.827 GPRESSURE: 44723000 -71.9002 -68.1255 -345.534 -73.5761 -128.764 -350.174 -235.422 -169.358 -669.472 PRESSAVG: 44723000 21.271 -0.312586 -5.30445 -0.312586 -38.3474 19.8032 -5.30445 19.8032 40.834 GPRESSAVG: 44723000 22.139 1.84795 -5.95273 0.0939721 -37.1422 20.9607 -5.14513 19.0135 39.9284 TIMING: 44723000 CPU: 32139.6, 0.00842298/step Wall: 32139.6, 0.00842298/step, 12.3467 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44723000 1872.8883 10330.4094 6882.9949 74.5794 -67903.2511 -479.9456 0.0000 0.0000 22001.8735 -27220.4513 310.9196 -49222.3247 -27045.3165 311.1461 -321.4714 -290.0452 310297.5365 7.9192 8.3084 PRESSURE: 44723500 -605.904 61.2428 335.923 61.2428 -209.069 -26.5243 335.923 -26.5243 -617.872 GPRESSURE: 44723500 -549.797 183.746 384.22 80.214 -239.995 -116.193 195.359 -273.26 -584.449 PRESSAVG: 44723500 40.7822 38.9177 -28.2455 38.9177 29.0216 -55.4754 -28.2455 -55.4754 21.9803 GPRESSAVG: 44723500 40.3844 37.0079 -30.2191 41.0317 28.655 -55.9819 -31.1541 -58.7415 22.6672 TIMING: 44723500 CPU: 32143.8, 0.00837911/step Wall: 32143.8, 0.00837911/step, 12.2812 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44723500 1841.9075 10458.6599 6871.0564 85.0388 -67656.6570 -857.2580 0.0000 0.0000 22063.7987 -27193.4537 311.7947 -49257.2524 -27021.4988 311.0600 -477.6150 -458.0801 310716.6496 30.5947 30.5689 LDB: ============= START OF LOAD BALANCING ============== 32146 LDB: ============== END OF LOAD BALANCING =============== 32146 LDB: =============== DONE WITH MIGRATION ================ 32146 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32146.4 LDB: Largest compute 754 load 0.041991 is 14.1% of average load 0.297123 LDB: Average compute 0.010224 is 3.4% of average load 0.297123 LDB: TIME 32146.4 LOAD: AVG 0.297123 MAX 0.323563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32146.4 LOAD: AVG 0.297123 MAX 0.323563 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32146.4 LOAD: AVG 0.297123 MAX 0.312936 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32146.4 LDB: =============== DONE WITH MIGRATION ================ 32146.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44724000 -192.677 -182.034 424.432 -182.034 -146.796 -130.262 424.432 -130.262 -202.055 GPRESSURE: 44724000 -110.443 78.289 212.451 -146.83 -45.8687 1.55558 311.326 -162.027 -281.825 PRESSAVG: 44724000 72.4028 78.2954 -27.7742 78.2954 -74.7529 -35.8878 -27.7742 -35.8878 -13.7787 GPRESSAVG: 44724000 71.4046 79.5281 -24.9358 76.7501 -73.26 -36.2638 -25.7492 -34.6151 -14.6565 TIMING: 44724000 CPU: 32148, 0.00839249/step Wall: 32148, 0.00839249/step, 12.2997 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44724000 1871.8854 10350.1152 6880.2205 88.5308 -67786.6549 -557.9374 0.0000 0.0000 22099.5451 -27054.2953 312.2998 -49153.8404 -26872.1870 311.5136 -180.5093 -146.0455 311322.4584 -5.3763 -5.5040 PRESSURE: 44724500 269.595 380.27 -213.747 380.27 149.077 66.3128 -213.747 66.3128 41.4218 GPRESSURE: 44724500 327.492 101.973 -84.842 327.863 169.645 54.8823 -197.633 256.175 10.8687 PRESSAVG: 44724500 94.362 67.0492 -19.5288 67.0492 -12.8194 -0.634165 -19.5288 -0.634165 24.3463 GPRESSAVG: 44724500 93.5449 65.8324 -21.543 65.4573 -11.0183 -2.71578 -18.0628 -1.07082 25.3962 TIMING: 44724500 CPU: 32152.2, 0.00840363/step Wall: 32152.2, 0.00840363/step, 12.3148 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44724500 1821.5925 10363.4800 6906.6515 86.1384 -67828.5516 -619.5485 0.0000 0.0000 22008.1211 -27262.1167 311.0079 -49270.2378 -27092.6010 310.0931 153.3646 169.3351 310295.9232 35.2963 35.9743 WRITING COORDINATES TO DCD FILE AT STEP 44725000 WRITING COORDINATES TO RESTART FILE AT STEP 44725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44725000 -375.797 6.74295 394.846 6.74295 72.1115 94.1375 394.846 94.1375 168.033 GPRESSURE: 44725000 -176.62 -56.3291 377.225 70.8117 170.438 -128.779 286.324 -184.168 -127.102 PRESSAVG: 44725000 49.8538 18.1203 52.5806 18.1203 -64.4827 47.535 52.5806 47.535 31.7923 GPRESSAVG: 44725000 50.3553 17.7708 53.726 19.8463 -64.6658 48.2591 52.563 47.0809 32.5728 TIMING: 44725000 CPU: 32156.4, 0.00840288/step Wall: 32156.4, 0.00840288/step, 12.3126 hours remaining, 3845.406250 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: 44725000 1888.9389 10335.5643 6869.2248 78.8685 -68064.5399 -538.3152 0.0000 0.0000 21898.0311 -27532.2274 309.4521 -49430.2585 -27369.0149 309.6096 -45.2176 -44.4277 310114.9509 5.7211 6.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44725000 LDB: ============= START OF LOAD BALANCING ============== 32159.5 LDB: ============== END OF LOAD BALANCING =============== 32159.5 LDB: =============== DONE WITH MIGRATION ================ 32159.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32159.8 LDB: Largest compute 134 load 0.040002 is 13.4% of average load 0.297946 LDB: Average compute 0.010237 is 3.4% of average load 0.297946 LDB: TIME 32159.8 LOAD: AVG 0.297946 MAX 0.324961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32159.8 LOAD: AVG 0.297946 MAX 0.324961 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32159.8 LOAD: AVG 0.297946 MAX 0.313663 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32159.8 LDB: =============== DONE WITH MIGRATION ================ 32159.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44725500 -55.6772 -114.852 -382.61 -114.852 -29.2763 -340.217 -382.61 -340.217 -69.2539 GPRESSURE: 44725500 -124.014 -258.013 -255.775 -319.164 -6.94648 -447.624 -196.708 -133.521 -5.27668 PRESSAVG: 44725500 9.09902 69.6235 -56.8634 69.6235 -15.4528 38.1422 -56.8634 38.1422 28.2344 GPRESSAVG: 44725500 7.92398 70.8599 -58.572 68.0354 -15.8843 38.5429 -58.7907 38.8026 27.7677 TIMING: 44725500 CPU: 32160.6, 0.00842003/step Wall: 32160.6, 0.00842003/step, 12.3365 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44725500 1870.7921 10271.1420 6909.6548 92.9171 -67426.2205 -713.6905 0.0000 0.0000 21992.2039 -27003.2010 310.7829 -48995.4049 -26833.7894 310.4553 -51.4025 -45.4124 312069.0102 7.2936 6.6025 PRESSURE: 44726000 -222.328 -109.666 -235.096 -109.666 -313.55 -193.733 -235.096 -193.733 131.569 GPRESSURE: 44726000 -265.808 222.129 -387.947 -127.784 -100.551 -132.848 0.29227 -77.5269 4.09594 PRESSAVG: 44726000 11.3255 22.3263 0.999984 22.3263 -22.8931 -28.8278 0.999984 -28.8278 -10.9299 GPRESSAVG: 44726000 9.68471 20.5409 0.304136 22.203 -23.9699 -27.5711 1.24647 -29.5895 -13.0452 TIMING: 44726000 CPU: 32164.8, 0.00838543/step Wall: 32164.8, 0.00838543/step, 12.2846 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44726000 1895.7117 10316.4085 6839.4600 81.1093 -67794.4551 -611.0593 0.0000 0.0000 21887.4527 -27385.3724 309.3026 -49272.8250 -27211.3846 310.2117 -134.7696 -120.7542 310650.1964 -7.4992 -9.1101 PRESSURE: 44726500 -91.1817 -394.196 152.412 -394.196 324.872 -95.4731 152.412 -95.4731 -426.433 GPRESSURE: 44726500 -15.6705 -294.753 160.751 -349.732 305.931 -67.4965 31.8327 159.033 -456.126 PRESSAVG: 44726500 -62.0229 14.0219 26.1675 14.0219 26.8602 -20.0977 26.1675 -20.0977 -13.9339 GPRESSAVG: 44726500 -60.1531 16.4825 24.9389 14.3771 25.0454 -19.8759 24.079 -21.5195 -13.9916 TIMING: 44726500 CPU: 32169, 0.00832148/step Wall: 32169, 0.00832148/step, 12.1898 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44726500 1840.3641 10337.5998 6809.9354 78.3991 -67643.7845 -618.4317 0.0000 0.0000 22135.3937 -27060.5242 312.8064 -49195.9178 -26880.9070 310.1492 -64.2476 -55.2888 311263.2684 -16.3655 -16.3664 LDB: ============= START OF LOAD BALANCING ============== 32172.9 LDB: ============== END OF LOAD BALANCING =============== 32172.9 LDB: =============== DONE WITH MIGRATION ================ 32172.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32173.2 LDB: Largest compute 1844 load 0.038946 is 13.1% of average load 0.296916 LDB: Average compute 0.010185 is 3.4% of average load 0.296916 LDB: TIME 32173.2 LOAD: AVG 0.296916 MAX 0.320574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32173.2 LOAD: AVG 0.296916 MAX 0.320574 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32173.2 LOAD: AVG 0.296916 MAX 0.312798 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32173.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32173.2 PRESSURE: 44727000 -743.34 117.803 -222.829 117.803 251.42 99.9564 -222.829 99.9564 -416.225 GPRESSURE: 44727000 -706.69 194.505 -283.833 51.4645 152.851 249.435 -260.317 0.00595016 -342.871 PRESSAVG: 44727000 35.3412 61.615 3.3418 61.615 -69.7226 13.9548 3.3418 13.9548 -6.10372 GPRESSAVG: 44727000 32.2232 60.9681 3.89003 63.5438 -67.9734 13.1777 0.820152 15.293 -5.75013 TIMING: 44727000 CPU: 32173.2, 0.00839626/step Wall: 32173.2, 0.00839626/step, 12.2982 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44727000 1823.4260 10444.8966 6812.0469 85.5871 -67620.5846 -710.2689 0.0000 0.0000 21619.9025 -27544.9945 305.5218 -49164.8969 -27381.4349 309.7881 -302.7152 -298.9034 310888.5078 -13.4950 -13.8334 PRESSURE: 44727500 -278.048 -133.733 381.107 -133.733 159.834 -195.366 381.107 -195.366 -260.277 GPRESSURE: 44727500 -137.848 -161.048 481.657 -110.388 -50.3941 -135.652 461.184 -283.175 -176.205 PRESSAVG: 44727500 98.6856 52.917 23.8246 52.917 -76.7498 -6.20026 23.8246 -6.20026 3.08739 GPRESSAVG: 44727500 98.9549 52.319 24.7394 53.9374 -78.0887 -4.76262 24.3386 -7.96947 3.84581 TIMING: 44727500 CPU: 32177.4, 0.00839545/step Wall: 32177.4, 0.00839545/step, 12.2958 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44727500 1866.2999 10171.4515 6832.8584 85.3316 -67758.0418 -624.7681 0.0000 0.0000 22056.6990 -27370.1696 311.6944 -49426.8686 -27195.9831 308.8803 -126.1636 -121.4823 310746.8650 8.3411 8.2373 PRESSURE: 44728000 -476.578 -214.135 222.787 -214.135 332.617 -237.729 222.787 -237.729 249.283 GPRESSURE: 44728000 -361.241 -67.5022 43.4528 -272.974 129.522 -21.0806 410.685 -210.912 329.906 PRESSAVG: 44728000 59.8703 -12.0957 21.926 -12.0957 -75.287 -28.5608 21.926 -28.5608 -27.2815 GPRESSAVG: 44728000 58.53 -11.061 21.8249 -12.0833 -76.1312 -28.7514 20.1075 -29.0313 -28.1358 TIMING: 44728000 CPU: 32181.5, 0.00835467/step Wall: 32181.5, 0.00835467/step, 12.235 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44728000 1922.8998 10434.3853 6820.7021 79.5436 -67527.2699 -661.0944 0.0000 0.0000 21906.5510 -27024.2826 309.5725 -48930.8336 -26854.3113 310.3971 35.1074 32.7294 311518.8170 -14.2327 -15.2456 LDB: ============= START OF LOAD BALANCING ============== 32186.3 LDB: ============== END OF LOAD BALANCING =============== 32186.3 LDB: =============== DONE WITH MIGRATION ================ 32186.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32186.6 LDB: Largest compute 3217 load 0.038070 is 12.8% of average load 0.297376 LDB: Average compute 0.010222 is 3.4% of average load 0.297376 LDB: TIME 32186.6 LOAD: AVG 0.297376 MAX 0.324102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32186.6 LOAD: AVG 0.297376 MAX 0.324102 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32186.6 LOAD: AVG 0.297376 MAX 0.31342 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32186.6 LDB: =============== DONE WITH MIGRATION ================ 32186.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44728500 -30.314 189.518 -350.842 189.518 130.199 265.748 -350.842 265.748 602.563 GPRESSURE: 44728500 86.7388 162.428 -251.496 228.509 97.7297 185.146 -202.711 163.069 512.072 PRESSAVG: 44728500 55.1403 13.7583 -59.0183 13.7583 -44.8922 -15.1568 -59.0183 -15.1568 39.649 GPRESSAVG: 44728500 57.6484 13.6649 -57.9665 13.9256 -45.6623 -15.0413 -59.0805 -15.2488 39.1677 TIMING: 44728500 CPU: 32185.7, 0.00843179/step Wall: 32185.7, 0.0084318/step, 12.3467 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44728500 1862.0722 10366.1452 6817.8059 80.7356 -67711.0865 -730.5484 0.0000 0.0000 21941.4122 -27373.4637 310.0652 -49314.8759 -27193.4802 310.6329 234.1493 232.1801 310766.0739 16.6324 17.0512 PRESSURE: 44729000 -575.836 -64.7676 198.548 -64.7676 298.244 -55.8549 198.548 -55.8549 319.701 GPRESSURE: 44729000 -541.246 -107.027 69.7417 -46.3797 420.847 -144.697 112.126 -512.609 212.514 PRESSAVG: 44729000 -0.135669 -25.0701 -31.0402 -25.0701 15.4947 8.39306 -31.0402 8.39306 17.968 GPRESSAVG: 44729000 -0.13086 -24.7795 -30.4108 -25.9265 16.1948 8.90827 -30.9759 6.52905 16.8855 TIMING: 44729000 CPU: 32189.9, 0.00836647/step Wall: 32189.9, 0.00836647/step, 12.2499 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44729000 1834.9625 10353.8470 6810.8767 99.5305 -67659.1093 -791.8837 0.0000 0.0000 21945.1047 -27406.6715 310.1174 -49351.7762 -27239.7674 309.5166 14.0364 30.7052 310231.9979 11.1090 10.9831 PRESSURE: 44729500 767.041 174.778 143.202 174.778 171.724 210.05 143.202 210.05 678.697 GPRESSURE: 44729500 739.733 170.627 234.659 -35.2453 359.244 309.355 78.2195 126.974 551.043 PRESSAVG: 44729500 49.4234 -31.6251 4.48305 -31.6251 -25.6874 -6.66669 4.48305 -6.66669 8.43715 GPRESSAVG: 44729500 47.9852 -31.2659 3.87819 -31.84 -26.5881 -7.68323 5.84345 -4.89614 8.80098 TIMING: 44729500 CPU: 32194.1, 0.00837763/step Wall: 32194.1, 0.00837763/step, 12.2651 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44729500 1891.1254 10378.3353 6791.8572 85.2244 -68199.6191 -427.6337 0.0000 0.0000 21933.7815 -27546.9290 309.9573 -49480.7105 -27384.0084 309.7218 539.1538 550.0068 310346.7867 10.7244 10.0660 LDB: ============= START OF LOAD BALANCING ============== 32199.7 LDB: ============== END OF LOAD BALANCING =============== 32199.7 LDB: =============== DONE WITH MIGRATION ================ 32199.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32200 LDB: Largest compute 754 load 0.042278 is 14.2% of average load 0.298217 LDB: Average compute 0.010261 is 3.4% of average load 0.298217 LDB: TIME 32200 LOAD: AVG 0.298217 MAX 0.326898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32200 LOAD: AVG 0.298217 MAX 0.326898 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32200 LOAD: AVG 0.298217 MAX 0.31446 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32200 LDB: =============== DONE WITH MIGRATION ================ 32200 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44730000 WRITING COORDINATES TO RESTART FILE AT STEP 44730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44730000 -134.438 -103.216 191.566 -103.216 -122.027 -116.539 191.566 -116.539 -229.917 GPRESSURE: 44730000 35.0382 -110.928 212.069 -127.325 -210.475 -217.519 184.243 8.33669 -305.938 PRESSAVG: 44730000 -58.284 -21.4672 -34.1203 -21.4672 34.2433 -96.0988 -34.1203 -96.0988 20.5248 GPRESSAVG: 44730000 -59.7289 -23.5924 -34.159 -21.3147 33.3572 -97.4844 -33.029 -95.8653 21.5718 TIMING: 44730000 CPU: 32198.3, 0.00840397/step Wall: 32198.3, 0.00840397/step, 12.3025 hours remaining, 3845.406250 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: 44730000 1891.3044 10403.2145 6795.6733 94.6583 -67660.0325 -824.3787 0.0000 0.0000 21818.0424 -27481.5183 308.3218 -49299.5607 -27314.9452 309.3197 -162.1273 -160.4585 309894.6037 -1.1720 -1.6000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44730000 PRESSURE: 44730500 -565.605 -156.808 217.95 -156.808 116.611 -150.301 217.95 -150.301 87.9944 GPRESSURE: 44730500 -512.144 -194.048 263.599 -85.3006 213.035 -193.819 109.664 -196.019 -21.2405 PRESSAVG: 44730500 -20.3258 44.252 14.5148 44.252 32.4877 -31.7441 14.5148 -31.7441 -12.0217 GPRESSAVG: 44730500 -20.6807 44.1497 15.8877 42.9685 32.3638 -31.4596 16.4614 -33.6059 -11.5475 TIMING: 44730500 CPU: 32202.6, 0.00846344/step Wall: 32202.6, 0.00846345/step, 12.3884 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44730500 1855.3010 10375.2313 6873.6081 90.4366 -67956.7648 -583.2497 0.0000 0.0000 21675.1134 -27670.3240 306.3020 -49345.4375 -27508.8102 308.9835 -120.3332 -106.7831 310536.5759 0.0467 0.0452 PRESSURE: 44731000 -1033.17 -126.285 -247.569 -126.285 -63.8484 -155.054 -247.569 -155.054 -270.985 GPRESSURE: 44731000 -964.4 -305.876 -381.977 72.1598 -72.4874 -273.72 -273.041 -9.57306 -273.773 PRESSAVG: 44731000 7.99155 -39.126 1.77721 -39.126 34.1361 -4.46238 1.77721 -4.46238 12.4281 GPRESSAVG: 44731000 7.66232 -38.3336 3.83011 -39.0291 34.6095 -3.91186 3.45608 -2.55639 13.92 TIMING: 44731000 CPU: 32206.8, 0.00845513/step Wall: 32206.8, 0.00845513/step, 12.375 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44731000 1826.2605 10378.5682 6821.1646 88.6430 -67669.7316 -832.6366 0.0000 0.0000 21668.3200 -27719.4120 306.2060 -49387.7320 -27557.4696 308.1294 -456.0004 -436.8867 309962.5627 18.1852 18.7306 PRESSURE: 44731500 -543.633 278.366 -21.9745 278.366 -355.535 -60.4686 -21.9745 -60.4686 -706.226 GPRESSURE: 44731500 -533.829 262.791 -84.6676 310.81 -408.355 -27.1266 -21.8346 -239.902 -598.687 PRESSAVG: 44731500 18.5838 4.30687 1.63775 4.30687 30.6531 -52.8709 1.63775 -52.8709 -32.6934 GPRESSAVG: 44731500 19.3783 4.54821 0.217904 5.37668 27.994 -53.6431 -1.96947 -52.1108 -32.636 TIMING: 44731500 CPU: 32211, 0.00843757/step Wall: 32211, 0.00843757/step, 12.3481 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44731500 1898.0828 10304.3813 6842.6275 86.5256 -67666.3560 -771.5057 0.0000 0.0000 21784.4338 -27521.8107 307.8468 -49306.2445 -27348.9473 308.3533 -535.1315 -513.6234 311144.5886 5.5145 4.9121 LDB: ============= START OF LOAD BALANCING ============== 32213.2 LDB: ============== END OF LOAD BALANCING =============== 32213.2 LDB: =============== DONE WITH MIGRATION ================ 32213.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32213.6 LDB: Largest compute 134 load 0.038372 is 12.9% of average load 0.296963 LDB: Average compute 0.010201 is 3.4% of average load 0.296963 LDB: TIME 32213.6 LOAD: AVG 0.296963 MAX 0.32229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32213.6 LOAD: AVG 0.296963 MAX 0.32229 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32213.6 LOAD: AVG 0.296963 MAX 0.313181 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32213.6 LDB: =============== DONE WITH MIGRATION ================ 32213.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44732000 -77.7524 -225.5 -56.7808 -225.5 -51.0227 317.021 -56.7808 317.021 -328.203 GPRESSURE: 44732000 48.3778 -194.443 -63.2797 -158.022 -140.213 304.01 -272.829 296.919 -305.32 PRESSAVG: 44732000 -32.8251 3.55885 -34.9558 3.55885 10.2107 -28.0079 -34.9558 -28.0079 -3.98916 GPRESSAVG: 44732000 -32.9601 6.63227 -35.0725 2.147 10.1225 -28.2968 -33.2138 -28.361 -3.76303 TIMING: 44732000 CPU: 32215.2, 0.00836876/step Wall: 32215.2, 0.00836876/step, 12.2463 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44732000 1834.4548 10216.7184 6822.6772 82.1938 -67759.5793 -681.3519 0.0000 0.0000 21744.7571 -27740.1298 307.2861 -49484.8869 -27576.3819 307.7265 -152.3260 -132.3850 309115.6850 -8.8679 -8.8669 PRESSURE: 44732500 302.211 30.8847 44.9777 30.8847 249.589 11.4348 44.9777 11.4348 353.178 GPRESSURE: 44732500 295.262 -19.9226 -7.81617 88.4144 388.888 -30.189 124.791 274.615 308.454 PRESSAVG: 44732500 42.3077 10.0754 -24.0104 10.0754 15.3206 -8.49753 -24.0104 -8.49753 4.14611 GPRESSAVG: 44732500 42.4115 7.42336 -22.3017 12.0795 15.2544 -8.70338 -27.7344 -9.32917 3.92073 TIMING: 44732500 CPU: 32219.4, 0.00845105/step Wall: 32219.4, 0.00845105/step, 12.3655 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44732500 1931.4101 10136.0409 6859.2233 76.5712 -67800.5519 -497.4961 0.0000 0.0000 21762.3772 -27532.4254 307.5351 -49294.8026 -27374.9842 308.2641 301.6596 330.8682 309399.8250 20.5915 20.5289 PRESSURE: 44733000 292.601 -315.501 -262.726 -315.501 229.49 148.853 -262.726 148.853 -347.753 GPRESSURE: 44733000 301.87 -112.816 -139.259 -362.394 255.481 326.833 -133.544 99.1553 -309.542 PRESSAVG: 44733000 -13.1188 38.6297 -23.0576 38.6297 -4.51423 -40.5181 -23.0576 -40.5181 -10.1359 GPRESSAVG: 44733000 -12.9441 40.4531 -25.2899 39.5446 -5.40781 -39.7013 -22.8887 -42.4616 -9.94956 TIMING: 44733000 CPU: 32223.6, 0.00841004/step Wall: 32223.6, 0.00841004/step, 12.3044 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44733000 1868.3608 10405.6675 6882.7208 74.0895 -67643.5753 -712.6597 0.0000 0.0000 21939.6105 -27185.7859 310.0397 -49125.3964 -27019.3673 309.8651 58.1122 82.6030 310284.4465 -9.2563 -9.4338 LDB: ============= START OF LOAD BALANCING ============== 32226.7 LDB: ============== END OF LOAD BALANCING =============== 32226.7 LDB: =============== DONE WITH MIGRATION ================ 32226.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32227 LDB: Largest compute 140 load 0.037644 is 12.6% of average load 0.298261 LDB: Average compute 0.010230 is 3.4% of average load 0.298261 LDB: TIME 32227 LOAD: AVG 0.298261 MAX 0.321856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32227 LOAD: AVG 0.298261 MAX 0.321856 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32227 LOAD: AVG 0.298261 MAX 0.314534 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32227 LDB: =============== DONE WITH MIGRATION ================ 32227.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44733500 -261.247 96.2098 -2.77542 96.2098 233.781 122.472 -2.77542 122.472 -14.706 GPRESSURE: 44733500 -206.795 145.886 -37.5055 262.656 190.134 58.5413 -99.698 -80.6679 -14.5015 PRESSAVG: 44733500 37.4629 11.3595 -1.14888 11.3595 -6.92661 -39.6844 -1.14888 -39.6844 4.50828 GPRESSAVG: 44733500 36.8036 12.2603 -2.59377 14.2317 -8.83301 -39.3911 0.0248445 -39.1837 3.24887 TIMING: 44733500 CPU: 32227.8, 0.00846703/step Wall: 32227.8, 0.00846703/step, 12.3866 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44733500 1912.7203 10464.4993 6831.2640 87.9426 -67845.2142 -594.6139 0.0000 0.0000 21959.6162 -27183.7858 310.3224 -49143.4020 -27008.6025 310.6347 -14.0572 -10.3876 311369.5611 11.6815 10.4065 PRESSURE: 44734000 225.026 -125.384 81.0268 -125.384 582.453 190.682 81.0268 190.682 479.297 GPRESSURE: 44734000 160.855 -62.1656 43.1495 -94.0107 677.924 108.185 156.628 96.5222 530.131 PRESSAVG: 44734000 68.744 26.6232 36.6904 26.6232 -20.2556 6.01809 36.6904 6.01809 -12.8965 GPRESSAVG: 44734000 67.5999 24.6329 37.1611 24.9244 -19.645 7.33905 35.1304 6.57011 -11.5643 TIMING: 44734000 CPU: 32232, 0.00834325/step Wall: 32232, 0.00834325/step, 12.2043 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44734000 1817.6937 10330.4181 6841.2429 84.4279 -67675.5096 -507.1938 0.0000 0.0000 21958.8234 -27150.0974 310.3112 -49108.9208 -26980.2046 310.7936 428.9251 456.3032 311709.4055 11.8640 12.1302 PRESSURE: 44734500 -402.427 380.693 125.553 380.693 -86.5603 166.299 125.553 166.299 -298.035 GPRESSURE: 44734500 -438.332 131.487 42.7295 511.572 -9.46632 134.997 158.791 104.022 -308.885 PRESSAVG: 44734500 -42.2152 -0.0483926 -36.3077 -0.0483925 77.9258 32.2406 -36.3077 32.2406 -16.8531 GPRESSAVG: 44734500 -40.6762 -1.44437 -37.578 0.168403 79.1407 31.802 -35.2639 32.1404 -17.6987 TIMING: 44734500 CPU: 32236.2, 0.00834575/step Wall: 32236.2, 0.00834575/step, 12.2068 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44734500 1872.7091 10412.8727 6828.9896 92.0879 -67732.8045 -688.3416 0.0000 0.0000 22086.3527 -27128.1341 312.1134 -49214.4868 -26956.1990 311.6364 -262.3406 -252.2280 311320.8390 6.2858 6.9220 LDB: ============= START OF LOAD BALANCING ============== 32240.1 LDB: ============== END OF LOAD BALANCING =============== 32240.1 LDB: =============== DONE WITH MIGRATION ================ 32240.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32240.4 LDB: Largest compute 2936 load 0.036594 is 12.3% of average load 0.298083 LDB: Average compute 0.010223 is 3.4% of average load 0.298083 LDB: TIME 32240.4 LOAD: AVG 0.298083 MAX 0.326906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32240.4 LOAD: AVG 0.298083 MAX 0.326906 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32240.4 LOAD: AVG 0.298083 MAX 0.313582 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32240.4 LDB: =============== DONE WITH MIGRATION ================ 32240.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44735000 WRITING COORDINATES TO RESTART FILE AT STEP 44735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44735000 152.403 -191.381 163.164 -191.381 -9.3757 257.729 163.164 257.729 -171.965 GPRESSURE: 44735000 176.583 2.78302 -0.137803 -231.841 16.0859 408.156 124.13 221.061 -298.16 PRESSAVG: 44735000 -25.8923 -4.04748 52.0625 -4.04748 96.6316 -76.4526 52.0625 -76.4526 5.78293 GPRESSAVG: 44735000 -25.3283 -2.3229 51.3997 -7.75414 95.6698 -76.3087 50.1535 -77.4136 6.21702 TIMING: 44735000 CPU: 32240.5, 0.00855955/step Wall: 32240.5, 0.00855955/step, 12.5183 hours remaining, 3845.406250 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: 44735000 1912.4899 10381.1357 6847.8391 81.9112 -67603.9480 -668.4892 0.0000 0.0000 21981.9084 -27067.1530 310.6374 -49049.0614 -26888.4406 310.9726 -9.6458 -35.1635 312654.0532 25.5074 25.5195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44735000 PRESSURE: 44735500 -422.801 -115.958 -17.2139 -115.958 -115.906 170.265 -17.2139 170.265 -444.626 GPRESSURE: 44735500 -171.739 -207.178 -9.54163 -10.7963 -206.434 107.076 32.4463 -14.3155 -624.113 PRESSAVG: 44735500 1.42287 75.0045 -16.4141 75.0045 -16.992 -53.2733 -16.4141 -53.2733 2.11684 GPRESSAVG: 44735500 1.0917 72.5642 -16.134 76.6186 -15.3507 -53.5527 -17.7156 -54.3927 0.0406993 TIMING: 44735500 CPU: 32244.7, 0.0084004/step Wall: 32244.7, 0.0084004/step, 12.2844 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44735500 1869.3173 10282.3922 6907.3041 90.9645 -67510.7802 -656.4175 0.0000 0.0000 22017.2702 -26999.9494 311.1372 -49017.2196 -26825.5915 310.8988 -327.7775 -334.0957 312186.7281 -4.4841 -4.7394 PRESSURE: 44736000 -274.206 -172.154 193.297 -172.154 231.277 330.157 193.297 330.157 494.62 GPRESSURE: 44736000 -178.107 4.29375 152.317 -13.6291 115.375 454.222 55.8577 348.34 610.366 PRESSAVG: 44736000 69.547 -17.4821 -38.2853 -17.4821 -128.668 -133.734 -38.2853 -133.734 19.9847 GPRESSAVG: 44736000 70.2431 -16.0455 -38.0108 -16.9159 -128.828 -133.803 -36.9367 -132.484 20.7259 TIMING: 44736000 CPU: 32248.8, 0.00832518/step Wall: 32248.8, 0.00832518/step, 12.1733 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44736000 1879.4320 10389.5981 6879.9717 88.9040 -67780.4715 -610.3743 0.0000 0.0000 22016.2152 -27136.7248 311.1223 -49152.9400 -26972.9950 310.9522 150.5637 182.5446 310830.1731 -13.0453 -12.6198 LDB: ============= START OF LOAD BALANCING ============== 32253.6 LDB: ============== END OF LOAD BALANCING =============== 32253.6 LDB: =============== DONE WITH MIGRATION ================ 32253.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32253.9 LDB: Largest compute 952 load 0.037541 is 12.6% of average load 0.298367 LDB: Average compute 0.010220 is 3.4% of average load 0.298367 LDB: TIME 32253.9 LOAD: AVG 0.298367 MAX 0.320673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32253.9 LOAD: AVG 0.298367 MAX 0.320673 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32253.9 LOAD: AVG 0.298367 MAX 0.314262 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32253.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32253.9 PRESSURE: 44736500 42.2393 -113.576 -244.98 -113.576 219.713 -85.8388 -244.98 -85.8388 -339.551 GPRESSURE: 44736500 25.2223 -132.847 -309.612 -171.86 97.6469 4.4025 -161.733 221.611 -200.998 PRESSAVG: 44736500 -5.28505 21.6024 -51.1312 21.6024 16.7893 -19.072 -51.1312 -19.072 18.5628 GPRESSAVG: 44736500 -5.75011 20.4974 -50.1133 22.6339 18.173 -17.4739 -49.1066 -21.6806 21.5091 TIMING: 44736500 CPU: 32253, 0.00840968/step Wall: 32253, 0.00840968/step, 12.2957 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44736500 1887.1239 10391.8122 6812.8073 85.6239 -67628.8578 -598.2402 0.0000 0.0000 22013.3962 -27036.3345 311.0824 -49049.7307 -26860.3929 312.2097 -25.8661 -26.0430 311270.1550 10.0224 11.3107 PRESSURE: 44737000 -38.5019 -63.3872 -97.9834 -63.3872 63.9398 -72.0376 -97.9834 -72.0376 559.321 GPRESSURE: 44737000 131.803 -114.047 21.7768 144.526 26.3175 -13.921 -200.33 -11.3206 487.712 PRESSAVG: 44737000 14.4153 57.8997 7.39093 57.8997 -23.8061 -72.9535 7.39093 -72.9535 -21.0185 GPRESSAVG: 44737000 14.6749 58.4 10.0512 57.816 -22.3673 -74.6928 5.58846 -72.6503 -21.5845 TIMING: 44737000 CPU: 32257.2, 0.00835965/step Wall: 32257.2, 0.00835965/step, 12.2213 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44737000 1915.2195 10374.7414 6868.7233 70.9913 -68069.8430 -342.6415 0.0000 0.0000 22038.1423 -27144.6666 311.4321 -49182.8090 -26974.0989 311.0228 194.9197 215.2774 311038.8479 -10.1364 -9.7589 PRESSURE: 44737500 -99.1953 95.5174 206.305 95.5174 -51.1096 -56.2174 206.305 -56.2174 -650.174 GPRESSURE: 44737500 20.0037 12.9971 252.305 36.9455 -101.227 -161.145 77.9165 -167.319 -634.606 PRESSAVG: 44737500 25.1407 -11.0818 -35.1599 -11.0818 -28.6564 -20.1656 -35.1599 -20.1656 13.0501 GPRESSAVG: 44737500 25.2951 -12.3486 -36.172 -10.1743 -29.534 -19.8264 -33.5458 -17.5088 13.6737 TIMING: 44737500 CPU: 32261.4, 0.00831602/step Wall: 32261.4, 0.00831602/step, 12.1564 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44737500 1892.3444 10369.7060 6839.8804 89.4952 -67638.7556 -612.8809 0.0000 0.0000 21659.0915 -27401.1191 306.0756 -49060.2105 -27235.4210 310.3603 -266.8261 -238.6098 311192.6941 3.1781 3.1449 LDB: ============= START OF LOAD BALANCING ============== 32267 LDB: ============== END OF LOAD BALANCING =============== 32267 LDB: =============== DONE WITH MIGRATION ================ 32267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32267.3 LDB: Largest compute 2936 load 0.041746 is 14.1% of average load 0.296596 LDB: Average compute 0.010208 is 3.4% of average load 0.296596 LDB: TIME 32267.3 LOAD: AVG 0.296596 MAX 0.322314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32267.3 LOAD: AVG 0.296596 MAX 0.322314 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32267.3 LOAD: AVG 0.296596 MAX 0.312818 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32267.3 LDB: =============== DONE WITH MIGRATION ================ 32267.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44738000 338.081 97.291 -77.578 97.291 144.852 -228.899 -77.578 -228.899 63.833 GPRESSURE: 44738000 251.265 33.0515 -211.345 227.59 186.807 -135.408 304.248 -296.838 109.825 PRESSAVG: 44738000 30.4883 81.3952 -27.7588 81.3952 7.04389 -40.0237 -27.7588 -40.0237 34.9418 GPRESSAVG: 44738000 28.9647 80.8496 -28.4044 80.5853 7.73089 -39.7505 -26.3479 -40.6743 36.1161 TIMING: 44738000 CPU: 32265.6, 0.00841337/step Wall: 32265.6, 0.00841337/step, 12.2975 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44738000 1837.9279 10174.3195 6869.7495 72.1548 -67518.4158 -820.6516 0.0000 0.0000 22097.1882 -27287.7275 312.2665 -49384.9156 -27110.2276 309.9476 182.2555 182.6323 310258.4165 24.1580 24.2706 PRESSURE: 44738500 478.021 -375.816 73.8737 -375.816 244.777 257.229 73.8737 257.229 -204.824 GPRESSURE: 44738500 552.824 -428.465 77.6242 -325.268 315.513 206.135 46.4823 174.605 -318.036 PRESSAVG: 44738500 -74.7586 24.089 23.7808 24.089 63.2849 -48.2697 23.7808 -48.2697 13.0659 GPRESSAVG: 44738500 -74.9145 22.7243 22.3167 24.0361 62.6482 -46.6927 24.0848 -49.6007 10.6753 TIMING: 44738500 CPU: 32269.8, 0.00837262/step Wall: 32269.8, 0.00837262/step, 12.2368 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44738500 1875.4564 10282.4467 6857.1452 78.2018 -67864.3605 -650.0711 0.0000 0.0000 22005.8465 -27415.3352 310.9757 -49421.1816 -27246.3343 310.2039 172.6582 183.4334 309046.9256 0.5307 -0.5303 PRESSURE: 44739000 -103.096 -250.857 -225.604 -250.857 594.266 -28.0088 -225.604 -28.0088 -179.062 GPRESSURE: 44739000 -57.291 -255.997 -216.424 -263.11 507.8 -81.807 -252.894 -141.684 -74.1351 PRESSAVG: 44739000 -67.7051 44.9187 -9.50453 44.9187 43.6962 -28.0025 -9.50453 -28.0025 -27.1528 GPRESSAVG: 44739000 -68.8505 45.0563 -6.86459 45.9547 44.5926 -27.4922 -7.39863 -28.2767 -28.124 TIMING: 44739000 CPU: 32274, 0.00840916/step Wall: 32274, 0.00840916/step, 12.2891 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44739000 1891.9810 10396.2917 6861.9704 96.5652 -67851.7098 -626.8425 0.0000 0.0000 21943.8812 -27287.8627 310.1001 -49231.7439 -27115.8900 310.6641 104.0360 125.4581 309412.5250 -17.0539 -17.4606 PRESSURE: 44739500 -338.38 -21.0177 -251.923 -21.0177 -38.0852 -265.155 -251.923 -265.155 143.56 GPRESSURE: 44739500 -172.827 -191.641 -113.8 74.4179 -19.6481 -177.827 -144.707 -357.41 15.7979 PRESSAVG: 44739500 -87.5223 57.8233 -8.82744 57.8233 73.8677 -29.3429 -8.82744 -29.3429 0.926036 GPRESSAVG: 44739500 -86.3281 57.684 -8.78696 57.7596 74.9725 -30.6552 -6.80702 -27.3775 1.95472 TIMING: 44739500 CPU: 32278.2, 0.00841136/step Wall: 32278.2, 0.00841136/step, 12.2911 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44739500 1862.9430 10292.1951 6831.5115 88.8152 -67745.3059 -599.8079 0.0000 0.0000 21891.6003 -27378.0487 309.3613 -49269.6489 -27211.6368 310.4957 -77.6350 -58.8922 310163.4205 -4.2429 -3.1336 LDB: ============= START OF LOAD BALANCING ============== 32280.4 LDB: ============== END OF LOAD BALANCING =============== 32280.4 LDB: =============== DONE WITH MIGRATION ================ 32280.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32280.8 LDB: Largest compute 2936 load 0.041378 is 13.9% of average load 0.297007 LDB: Average compute 0.010243 is 3.4% of average load 0.297007 LDB: TIME 32280.8 LOAD: AVG 0.297007 MAX 0.322809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32280.8 LOAD: AVG 0.297007 MAX 0.322809 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32280.8 LOAD: AVG 0.297007 MAX 0.31285 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32280.8 LDB: =============== DONE WITH MIGRATION ================ 32280.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44740000 WRITING COORDINATES TO RESTART FILE AT STEP 44740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44740000 12.045 149.921 17.9792 149.921 -633.298 -32.4647 17.9792 -32.4647 -217.608 GPRESSURE: 44740000 -18.366 -13.4348 8.10102 75.2673 -554.079 -89.7859 -50.9498 -74.2254 -187.536 PRESSAVG: 44740000 -95.3934 24.7885 -5.28954 24.7885 48.7614 -19.7116 -5.28954 -19.7116 5.19994 GPRESSAVG: 44740000 -95.1533 25.3615 -8.17125 23.3732 46.8366 -17.9632 -7.12075 -21.4306 6.00009 TIMING: 44740000 CPU: 32282.4, 0.00846034/step Wall: 32282.4, 0.00846034/step, 12.3615 hours remaining, 3845.406250 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: 44740000 1914.8982 10230.0529 6842.0477 90.6368 -67730.5285 -668.9552 0.0000 0.0000 21900.8138 -27421.0342 309.4915 -49321.8480 -27264.2520 309.5619 -279.6203 -253.3271 310043.9706 -13.8107 -14.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44740000 PRESSURE: 44740500 -151.029 -412.486 -70.5853 -412.486 -218.241 162.064 -70.5853 162.064 195.771 GPRESSURE: 44740500 -253.156 -379.408 -43.6546 -446.271 -127.447 113.027 -13.9238 -162.175 177.325 PRESSAVG: 44740500 7.11965 -19.4556 -5.95377 -19.4556 15.3688 -39.5626 -5.95377 -39.5626 9.24636 GPRESSAVG: 44740500 6.38198 -17.329 -6.28035 -20.8589 16.1311 -40.726 -4.78531 -39.5347 9.81117 TIMING: 44740500 CPU: 32286.6, 0.00835645/step Wall: 32286.6, 0.00835645/step, 12.2085 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44740500 1890.5317 10375.9510 6826.2228 76.8108 -67809.5251 -624.2977 0.0000 0.0000 21807.8564 -27456.4500 308.1778 -49264.3065 -27295.4901 309.1310 -57.8330 -67.7595 309554.4283 10.5783 10.7747 PRESSURE: 44741000 168.925 -165.713 -20.1472 -165.713 26.0006 -214.225 -20.1472 -214.225 -464.035 GPRESSURE: 44741000 108.644 -298.192 -162.213 -221.602 -66.26 -283.285 104.756 -162.404 -265.879 PRESSAVG: 44741000 -94.2058 -47.734 17.7878 -47.734 84.6738 4.34985 17.7878 4.34985 7.34511 GPRESSAVG: 44741000 -93.8937 -47.4435 17.8963 -46.7751 83.7416 5.69708 18.4594 5.10837 8.34519 TIMING: 44741000 CPU: 32290.8, 0.00841024/step Wall: 32290.8, 0.00841024/step, 12.286 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44741000 1901.8859 10433.9641 6892.0114 104.4116 -67808.3030 -621.9581 0.0000 0.0000 21887.7792 -27210.2089 309.3073 -49097.9881 -27039.3010 309.6589 -89.7032 -74.4985 310354.0222 -0.7290 -0.6023 LDB: ============= START OF LOAD BALANCING ============== 32293.9 LDB: ============== END OF LOAD BALANCING =============== 32293.9 LDB: =============== DONE WITH MIGRATION ================ 32293.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32294.2 LDB: Largest compute 2936 load 0.040575 is 13.7% of average load 0.296641 LDB: Average compute 0.010227 is 3.4% of average load 0.296641 LDB: TIME 32294.2 LOAD: AVG 0.296641 MAX 0.319453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32294.2 LOAD: AVG 0.296641 MAX 0.319453 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32294.2 LOAD: AVG 0.296641 MAX 0.312662 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32294.2 LDB: =============== DONE WITH MIGRATION ================ 32294.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44741500 97.0161 -498.744 320.658 -498.744 -181.38 298.04 320.658 298.04 -23.8091 GPRESSURE: 44741500 15.481 -446.914 109.697 -495.543 -131.831 440.643 240.031 144.455 43.0518 PRESSAVG: 44741500 -23.9512 -8.13232 -53.5674 -8.13232 23.571 -52.1801 -53.5674 -52.1801 7.02268 GPRESSAVG: 44741500 -24.2619 -7.56746 -54.7014 -7.0876 24.1578 -52.4744 -51.3249 -51.5536 7.22536 TIMING: 44741500 CPU: 32295, 0.0083626/step Wall: 32295, 0.00836261/step, 12.2152 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44741500 1845.6669 10419.6260 6871.9640 74.6622 -67760.7943 -636.6570 0.0000 0.0000 21905.1600 -27280.3722 309.5529 -49185.5322 -27120.1412 309.8922 -36.0577 -24.4328 311051.3675 2.2142 2.3738 PRESSURE: 44742000 5.79122 -43.578 -3.96787 -43.578 -74.0143 272.917 -3.96787 272.917 -304.882 GPRESSURE: 44742000 136.65 -85.6854 126.397 -58.0094 -70.9598 350.581 -80.545 -5.12125 -307.033 PRESSAVG: 44742000 3.65602 8.63733 22.1875 8.63733 -16.6061 -23.0481 22.1875 -23.0481 -7.57104 GPRESSAVG: 44742000 3.11102 9.18204 23.8029 9.87054 -18.5608 -23.3046 20.5159 -24.9798 -7.78973 TIMING: 44742000 CPU: 32299.1, 0.00833174/step Wall: 32299.1, 0.00833174/step, 12.169 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44742000 1842.3577 10404.7615 6854.8228 77.9179 -67490.4036 -748.1470 0.0000 0.0000 21882.9653 -27175.7255 309.2392 -49058.6908 -27008.3785 310.7910 -124.3682 -80.4475 310088.0878 -6.8404 -7.7465 PRESSURE: 44742500 -562.24 480.837 -291.948 480.837 -178.885 -113.972 -291.948 -113.972 -127.879 GPRESSURE: 44742500 -442.109 329.188 -192.747 510.447 -376.435 -208.355 -391.737 -94.4419 -6.56495 PRESSAVG: 44742500 -1.74158 44.4573 8.24881 44.4573 33.4763 14.0457 8.24881 14.0457 -4.70688 GPRESSAVG: 44742500 -2.5262 44.5344 6.47976 44.7782 34.7465 13.5817 7.80879 13.7397 -7.78717 TIMING: 44742500 CPU: 32303.3, 0.00833081/step Wall: 32303.3, 0.00833081/step, 12.1665 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44742500 1887.0112 10263.1817 6870.6748 86.0713 -67358.7835 -727.3881 0.0000 0.0000 21812.6611 -27166.5716 308.2457 -48979.2327 -27004.2116 309.5065 -289.6679 -275.0363 311190.6623 9.0093 8.1444 LDB: ============= START OF LOAD BALANCING ============== 32307.2 LDB: ============== END OF LOAD BALANCING =============== 32307.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32307.2 LDB: ============= START OF LOAD BALANCING ============== 32307.5 LDB: Largest compute 952 load 0.038936 is 13.1% of average load 0.297725 LDB: Average compute 0.010199 is 3.4% of average load 0.297725 LDB: TIME 32307.5 LOAD: AVG 0.297725 MAX 0.31568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32307.5 LOAD: AVG 0.297725 MAX 0.31568 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32307.5 LOAD: AVG 0.297725 MAX 0.313977 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32307.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32307.5 PRESSURE: 44743000 -196.859 -84.4348 298.493 -84.4348 -244.04 268.352 298.493 268.352 267.294 GPRESSURE: 44743000 -83.1943 -56.3322 251.928 83.7128 -203.863 203.852 161.969 142.624 168.169 PRESSAVG: 44743000 -45.3359 -15.0759 -33.5978 -15.0759 39.766 -20.6603 -33.5978 -20.6603 0.384762 GPRESSAVG: 44743000 -46.0071 -17.0151 -33.8185 -14.6206 39.9516 -18.9427 -34.292 -21.7263 1.32733 TIMING: 44743000 CPU: 32307.5, 0.00833318/step Wall: 32307.5, 0.00833318/step, 12.1688 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44743000 1906.9013 10322.4530 6858.9269 75.0657 -67935.0595 -449.2063 0.0000 0.0000 21787.2946 -27433.6242 307.8873 -49220.9189 -27260.3207 308.9556 -57.8681 -39.6296 311753.2297 -1.7284 -1.5761 PRESSURE: 44743500 -196.932 219.483 -123.808 219.483 -246.054 337.439 -123.808 337.439 422.415 GPRESSURE: 44743500 -295.982 126.588 -119.668 264.152 -59.7631 258.855 -231.119 435.995 412.675 PRESSAVG: 44743500 -55.0228 23.689 2.03365 23.689 3.61848 45.3577 2.03365 45.3577 5.65793 GPRESSAVG: 44743500 -54.2685 23.1382 3.15033 23.0437 4.08367 47.8703 1.9792 44.0323 5.79006 TIMING: 44743500 CPU: 32311.6, 0.00832289/step Wall: 32311.6, 0.00832288/step, 12.1526 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44743500 1910.6830 10310.0760 6890.7499 82.0330 -67950.5211 -499.7437 0.0000 0.0000 21647.3724 -27609.3503 305.9100 -49256.7228 -27448.1941 308.0589 -6.8568 18.9767 311194.5986 -15.2488 -14.7983 PRESSURE: 44744000 631.97 277.57 175.456 277.57 -45.9292 -145.416 175.456 -145.416 -337.784 GPRESSURE: 44744000 495.241 144.862 176.728 173.129 80.6361 -137.4 199.414 -19.6043 -359.248 PRESSAVG: 44744000 14.9217 19.2311 21.5558 19.2311 5.23814 -9.19011 21.5558 -9.19011 12.4855 GPRESSAVG: 44744000 14.6659 19.2378 22.0094 16.1368 5.91917 -10.1722 22.6708 -10.6118 11.4952 TIMING: 44744000 CPU: 32315.8, 0.00836714/step Wall: 32315.8, 0.00836714/step, 12.216 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44744000 1885.5162 10331.7224 6853.8396 85.9809 -67627.7352 -699.8962 0.0000 0.0000 21855.2412 -27315.3311 308.8474 -49170.5723 -27148.7768 309.4708 82.7525 72.2095 311807.3035 10.8818 10.6934 LDB: ============= START OF LOAD BALANCING ============== 32320.6 LDB: ============== END OF LOAD BALANCING =============== 32320.6 LDB: =============== DONE WITH MIGRATION ================ 32320.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32320.9 LDB: Largest compute 2936 load 0.036401 is 12.3% of average load 0.296743 LDB: Average compute 0.010210 is 3.4% of average load 0.296743 LDB: TIME 32320.9 LOAD: AVG 0.296743 MAX 0.323511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32320.9 LOAD: AVG 0.296743 MAX 0.323511 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32320.9 LOAD: AVG 0.296743 MAX 0.312699 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32320.9 LDB: =============== DONE WITH MIGRATION ================ 32320.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44744500 135.111 3.09599 95.6032 3.09599 -506.695 279.729 95.6032 279.729 90.5892 GPRESSURE: 44744500 125.928 66.9843 -68.381 -3.31407 -349.918 135.594 53.4368 214.557 -5.10415 PRESSAVG: 44744500 23.1204 -16.7746 46.3552 -16.7746 -4.91392 -37.7492 46.3552 -37.7492 -4.5857 GPRESSAVG: 44744500 24.2413 -15.5551 45.9623 -16.3311 -5.27018 -39.9725 47.7646 -38.1198 -4.23973 TIMING: 44744500 CPU: 32320, 0.0083983/step Wall: 32320, 0.0083983/step, 12.2604 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44744500 1851.5650 10392.3177 6817.3912 85.9260 -68063.1940 -546.8812 0.0000 0.0000 21802.4214 -27660.4540 308.1010 -49462.8753 -27494.9557 309.5815 -93.6649 -76.3646 309642.1439 4.5403 4.9105 WRITING COORDINATES TO DCD FILE AT STEP 44745000 WRITING COORDINATES TO RESTART FILE AT STEP 44745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44745000 -223.91 274.297 -113.647 274.297 -637.871 318.745 -113.647 318.745 -385.842 GPRESSURE: 44745000 -237.014 -17.3043 -26.4926 229.372 -553.95 328.282 -223.998 476.159 -396.169 PRESSAVG: 44745000 -35.1565 -24.9774 53.504 -24.9774 34.3835 -31.2195 53.504 -31.2195 9.03407 GPRESSAVG: 44745000 -36.265 -25.9101 55.0024 -26.6487 36.2275 -30.0514 52.9181 -29.8965 8.25771 TIMING: 44745000 CPU: 32324.2, 0.00843709/step Wall: 32324.2, 0.0084371/step, 12.3158 hours remaining, 3845.406250 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: 44745000 1869.6738 10307.2047 6908.5117 89.9724 -67562.4997 -817.2855 0.0000 0.0000 22000.7430 -27203.6797 310.9036 -49204.4227 -27021.6716 310.3325 -415.8743 -395.7112 310182.2978 2.7537 2.7401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44745000 PRESSURE: 44745500 135.955 402.845 126.664 402.845 -346.133 -28.5574 126.664 -28.5574 -309.125 GPRESSURE: 44745500 167.493 251.324 -87.1075 437.608 -334.516 48.3962 316.266 130.824 -245.928 PRESSAVG: 44745500 23.6273 -8.509 42.6667 -8.509 3.8506 30.6473 42.6667 30.6473 17.9319 GPRESSAVG: 44745500 25.3246 -6.25006 42.8189 -7.50237 3.97666 29.1973 41.5837 32.0188 19.0888 TIMING: 44745500 CPU: 32328.4, 0.00842428/step Wall: 32328.4, 0.00842428/step, 12.2959 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44745500 1835.9542 10378.1244 6815.8125 82.7167 -67556.0810 -778.1245 0.0000 0.0000 22054.5558 -27167.0419 311.6641 -49221.5977 -27001.7240 310.4051 -173.1011 -137.6503 309639.2956 15.1366 16.1300 LDB: ============= START OF LOAD BALANCING ============== 32334.1 LDB: ============== END OF LOAD BALANCING =============== 32334.1 LDB: =============== DONE WITH MIGRATION ================ 32334.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32334.4 LDB: Largest compute 952 load 0.039349 is 13.2% of average load 0.297360 LDB: Average compute 0.010223 is 3.4% of average load 0.297360 LDB: TIME 32334.4 LOAD: AVG 0.29736 MAX 0.317038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32334.4 LOAD: AVG 0.29736 MAX 0.317038 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32334.4 LOAD: AVG 0.29736 MAX 0.313552 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32334.4 LDB: =============== DONE WITH MIGRATION ================ 32334.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44746000 -66.1036 24.1039 1.96418 24.1039 -533.111 218.488 1.96418 218.488 83.0951 GPRESSURE: 44746000 -40.2926 94.3355 86.5357 9.91385 -441.078 407.495 288.672 125.89 82.8996 PRESSAVG: 44746000 -2.43507 45.5281 78.4826 45.5281 -6.1033 -51.5571 78.4826 -51.5571 36.5336 GPRESSAVG: 44746000 -2.05038 44.0219 81.4435 46.1119 -3.87868 -50.0846 77.448 -52.4744 36.4861 TIMING: 44746000 CPU: 32332.7, 0.00847752/step Wall: 32332.7, 0.00847752/step, 12.3725 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44746000 1876.9312 10412.6129 6857.3900 85.4398 -67991.6048 -455.5054 0.0000 0.0000 22000.7994 -27213.9367 310.9044 -49214.7362 -27032.0404 310.3682 -172.0397 -132.8235 310019.8029 9.3317 10.1857 PRESSURE: 44746500 -75.9368 -178.241 60.355 -178.241 -232.62 596.989 60.355 596.989 -289.879 GPRESSURE: 44746500 43.6759 -420.915 70.4338 -37.0542 -164.555 594.873 161.642 488.135 -435.488 PRESSAVG: 44746500 10.3269 -9.1832 46.3514 -9.1832 -15.6888 -24.8242 46.3514 -24.8242 -18.9994 GPRESSAVG: 44746500 10.5157 -12.156 46.3493 -11.0136 -16.8501 -25.1769 46.5555 -22.3309 -18.6426 TIMING: 44746500 CPU: 32336.9, 0.00839339/step Wall: 32336.9, 0.00839339/step, 12.2485 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44746500 1866.2784 10413.8460 6905.0580 78.9435 -67845.6012 -671.3361 0.0000 0.0000 22075.9111 -27176.9003 311.9658 -49252.8114 -27003.0971 310.6499 -199.4784 -185.4555 310583.0106 -8.1204 -8.3257 PRESSURE: 44747000 -487.49 -149.316 -177.652 -149.316 18.2844 378.117 -177.652 378.117 -209.495 GPRESSURE: 44747000 -308.444 -200.543 -410.298 -205.851 -132.149 258.232 49.4558 467.161 -235.403 PRESSAVG: 44747000 -32.2449 29.0139 39.2212 29.0139 2.42067 -18.3689 39.2212 -18.3689 16.2393 GPRESSAVG: 44747000 -32.2972 29.6669 38.0914 29.0055 1.90935 -19.5254 41.7511 -20.0769 16.3457 TIMING: 44747000 CPU: 32341.1, 0.00837734/step Wall: 32341.1, 0.00837734/step, 12.2239 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44747000 1908.6548 10340.5301 6899.2520 75.4559 -67726.2519 -623.9421 0.0000 0.0000 22012.7214 -27113.5798 311.0729 -49126.3012 -26952.8878 310.7034 -226.2336 -225.3320 311104.0052 -4.5283 -4.6807 PRESSURE: 44747500 -91.7212 80.0364 -274.572 80.0364 90.4229 440.306 -274.572 440.306 -336.752 GPRESSURE: 44747500 -46.7822 187.17 -544.933 -35.7165 195.909 356.86 -116.485 298.718 -457.359 PRESSAVG: 44747500 37.9543 76.0546 -4.18415 76.0546 -13.041 8.2107 -4.18415 8.2107 12.3485 GPRESSAVG: 44747500 37.4496 77.4021 -3.03991 75.8833 -12.2903 6.36704 -6.75558 10.2802 11.0408 TIMING: 44747500 CPU: 32345.3, 0.00838729/step Wall: 32345.3, 0.00838729/step, 12.2373 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44747500 1911.2780 10507.6933 6880.4969 78.2129 -68040.8289 -590.8269 0.0000 0.0000 21976.0930 -27277.8817 310.5553 -49253.9747 -27105.4418 311.1024 -112.6833 -102.7439 310740.2908 12.4206 12.0667 LDB: ============= START OF LOAD BALANCING ============== 32347.5 LDB: ============== END OF LOAD BALANCING =============== 32347.5 LDB: =============== DONE WITH MIGRATION ================ 32347.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32347.8 LDB: Largest compute 2936 load 0.037639 is 12.6% of average load 0.298056 LDB: Average compute 0.010232 is 3.4% of average load 0.298056 LDB: TIME 32347.8 LOAD: AVG 0.298056 MAX 0.321805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32347.8 LOAD: AVG 0.298056 MAX 0.321805 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32347.9 LOAD: AVG 0.298056 MAX 0.314156 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32347.9 LDB: =============== DONE WITH MIGRATION ================ 32347.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44748000 -407.154 34.876 416.256 34.876 -36.5365 204.955 416.256 204.955 328.715 GPRESSURE: 44748000 -340.227 205.746 304.447 -87.3855 -94.0319 357.938 221.771 109.402 296.115 PRESSAVG: 44748000 5.93936 34.8062 36.9654 34.8062 -4.856 -0.26078 36.9654 -0.26078 33.845 GPRESSAVG: 44748000 5.23189 33.9392 35.899 36.4379 -4.17792 0.0747605 38.62 -1.80049 33.1205 TIMING: 44748000 CPU: 32349.5, 0.00840335/step Wall: 32349.5, 0.00840336/step, 12.2596 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44748000 1912.3847 10349.3674 6880.6155 69.7010 -67613.8527 -724.2457 0.0000 0.0000 21848.8015 -27277.2283 308.7564 -49126.0298 -27113.7738 310.1018 -38.3252 -46.0480 310853.2125 11.6428 11.3915 PRESSURE: 44748500 356.513 21.5179 -30.3809 21.5179 -667.343 322.794 -30.3809 322.794 353.207 GPRESSURE: 44748500 322.668 183.663 -138.98 -128.673 -540.71 222.6 -9.87508 302.822 346.039 PRESSAVG: 44748500 64.9841 2.99824 -12.9047 2.99824 -149.56 53.4483 -12.9047 53.4483 -17.705 GPRESSAVG: 44748500 64.4273 2.5145 -13.5042 1.16241 -151.457 53.0407 -15.0777 53.4319 -15.763 TIMING: 44748500 CPU: 32353.7, 0.00838626/step Wall: 32353.7, 0.00838626/step, 12.2335 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44748500 1818.4516 10166.8927 6874.7950 90.5376 -67625.0765 -758.0267 0.0000 0.0000 21921.7027 -27510.7236 309.7867 -49432.4263 -27335.2702 309.4185 14.1258 42.6658 311819.6757 -34.0936 -34.2642 PRESSURE: 44749000 -810.712 222.495 212.663 222.495 7.13458 -269.285 212.663 -269.285 245.154 GPRESSURE: 44749000 -674.485 192.17 223.72 385.828 30.5913 -111.091 107.612 -256.477 135.842 PRESSAVG: 44749000 78.2989 -1.74659 -29.3487 -1.74659 -55.6041 36.5019 -29.3487 36.5019 -10.7701 GPRESSAVG: 44749000 81.1792 -3.13327 -28.1714 -1.76458 -56.184 34.0348 -27.4715 36.5582 -10.9598 TIMING: 44749000 CPU: 32357.9, 0.00848975/step Wall: 32357.9, 0.00848974/step, 12.3832 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44749000 1909.5627 10306.2311 6833.7976 83.3151 -67683.7670 -677.5806 0.0000 0.0000 21985.4199 -27243.0212 310.6871 -49228.4411 -27064.4809 309.2219 -186.1412 -169.3507 311061.1645 3.9749 4.6785 LDB: ============= START OF LOAD BALANCING ============== 32361 LDB: ============== END OF LOAD BALANCING =============== 32361 LDB: =============== DONE WITH MIGRATION ================ 32361 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32361.4 LDB: Largest compute 3217 load 0.039973 is 13.4% of average load 0.298771 LDB: Average compute 0.010287 is 3.4% of average load 0.298771 LDB: TIME 32361.4 LOAD: AVG 0.298771 MAX 0.334265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32361.4 LOAD: AVG 0.298771 MAX 0.334265 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32361.4 LOAD: AVG 0.298771 MAX 0.315135 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32361.4 LDB: =============== DONE WITH MIGRATION ================ 32361.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44749500 -170.68 91.2355 120.491 91.2355 -304.884 142.458 120.491 142.458 -178.177 GPRESSURE: 44749500 -85.3748 -144.972 193.484 -19.2928 -276.533 88.0601 216.147 339.791 -234.311 PRESSAVG: 44749500 24.314 -20.4652 30.7896 -20.4652 -99.9943 -23.9551 30.7896 -23.9551 -10.7798 GPRESSAVG: 44749500 24.2172 -21.0549 29.5714 -21.3409 -100.449 -24.424 29.4716 -23.3959 -10.3193 TIMING: 44749500 CPU: 32362.1, 0.00847167/step Wall: 32362.1, 0.00847167/step, 12.3557 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44749500 1861.5556 10233.6991 6860.1240 84.7631 -67653.5978 -790.9599 0.0000 0.0000 21778.6890 -27625.7270 307.7657 -49404.4159 -27451.5848 309.4979 -217.9136 -198.7396 310548.5188 -28.8200 -28.8502 WRITING COORDINATES TO DCD FILE AT STEP 44750000 WRITING COORDINATES TO RESTART FILE AT STEP 44750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44750000 -85.9746 54.8125 -183.152 54.8125 0.842648 145.436 -183.152 145.436 84.9186 GPRESSURE: 44750000 -63.5849 -120.782 -226.279 112.517 140.769 188.494 -12.2368 199.984 19.4414 PRESSAVG: 44750000 47.8254 6.43317 0.700269 6.43317 -1.97853 27.8334 0.700269 27.8334 40.0566 GPRESSAVG: 44750000 48.301 6.69627 2.59011 7.17121 -3.41206 28.0057 -0.0585321 26.6809 37.4819 TIMING: 44750000 CPU: 32366.3, 0.00838343/step Wall: 32366.3, 0.00838343/step, 12.2258 hours remaining, 3845.406250 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: 44750000 1875.7826 10284.8985 6901.6108 84.5684 -67890.2158 -565.1228 0.0000 0.0000 21739.2989 -27569.1794 307.2090 -49308.4783 -27400.8864 307.7840 -0.0711 32.2086 310538.2058 28.6345 27.4569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44750000 PRESSURE: 44750500 620.83 204.469 285.032 204.469 -45.5264 -167.652 285.032 -167.652 -220.532 GPRESSURE: 44750500 631.585 122.957 215.727 -65.9637 -0.677301 -19.1028 361.932 -71.1621 -168.116 PRESSAVG: 44750500 4.25118 -13.1492 -65.6041 -13.1492 -8.69134 -7.73311 -65.6041 -7.73311 -9.14971 GPRESSAVG: 44750500 5.25278 -12.0597 -63.8569 -12.55 -9.87181 -9.57427 -66.159 -8.06827 -8.81154 TIMING: 44750500 CPU: 32370.5, 0.0083748/step Wall: 32370.5, 0.0083748/step, 12.2121 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44750500 1902.7057 10424.8423 6882.4974 81.5231 -67609.5571 -641.5815 0.0000 0.0000 21789.6622 -27169.9079 307.9207 -48959.5701 -26997.4431 309.6189 118.2572 154.2640 311289.6473 -4.5300 -4.4769 LDB: ============= START OF LOAD BALANCING ============== 32374.4 LDB: ============== END OF LOAD BALANCING =============== 32374.4 LDB: =============== DONE WITH MIGRATION ================ 32374.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32374.8 LDB: Largest compute 3189 load 0.039115 is 13.2% of average load 0.296832 LDB: Average compute 0.010161 is 3.4% of average load 0.296832 LDB: TIME 32374.8 LOAD: AVG 0.296832 MAX 0.32116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32374.8 LOAD: AVG 0.296832 MAX 0.32116 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32374.8 LOAD: AVG 0.296832 MAX 0.312682 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32374.8 LDB: =============== DONE WITH MIGRATION ================ 32374.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44751000 -263.999 31.5965 -201.02 31.5965 -755.783 291.544 -201.02 291.544 -34.7867 GPRESSURE: 44751000 -284.754 86.6573 -119.225 -107.782 -646.352 355.871 21.6411 212.531 -72.6267 PRESSAVG: 44751000 -31.3726 -15.0267 -1.5188 -15.0267 -10.2811 -39.755 -1.5188 -39.755 -20.6696 GPRESSAVG: 44751000 -31.2186 -14.2673 -2.5506 -14.1289 -8.82438 -39.6703 -2.07434 -38.8845 -17.8067 TIMING: 44751000 CPU: 32374.7, 0.00841927/step Wall: 32374.7, 0.00841927/step, 12.2758 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44751000 1884.2204 10437.9526 6873.2752 84.1796 -67588.2497 -691.7287 0.0000 0.0000 21936.7782 -27063.5724 309.9997 -49000.3506 -26895.6773 309.8606 -351.5228 -334.5774 313046.9064 -20.7744 -19.2832 PRESSURE: 44751500 330.552 173.513 -266.07 173.513 296.499 -359.515 -266.07 -359.515 757.873 GPRESSURE: 44751500 278.044 166.981 -33.7347 221.062 472.581 -243.132 -343.512 -373.997 713.146 PRESSAVG: 44751500 -73.2097 -17.7821 0.125102 -17.7821 61.0115 -7.53007 0.125102 -7.53007 -11.3964 GPRESSAVG: 44751500 -73.5784 -18.1125 0.615398 -16.3427 61.5026 -6.81838 -0.630038 -8.18488 -12.0441 TIMING: 44751500 CPU: 32378.9, 0.0083347/step Wall: 32378.9, 0.0083347/step, 12.1513 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44751500 1859.6950 10411.7769 6850.9808 80.7305 -67749.7041 -449.3482 0.0000 0.0000 21977.2129 -27018.6561 310.5711 -48995.8691 -26849.3817 310.7577 461.6412 487.9234 310938.7525 -7.8649 -8.0400 PRESSURE: 44752000 -309.095 168.799 -445.808 168.799 -537.957 -105.412 -445.808 -105.412 71.7191 GPRESSURE: 44752000 -253.261 7.17729 -436.121 105.356 -534.165 -41.7656 -320.895 -67.143 95.6211 PRESSAVG: 44752000 -32.8069 -28.0531 -44.6022 -28.0531 13.2771 -42.5015 -44.6022 -42.5015 -18.5038 GPRESSAVG: 44752000 -32.4283 -27.8786 -45.657 -28.0617 12.5361 -41.2018 -41.6665 -40.8511 -17.2742 TIMING: 44752000 CPU: 32383.1, 0.00842971/step Wall: 32383.1, 0.00842972/step, 12.2887 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44752000 1882.6361 10323.0177 6860.7925 69.6237 -67473.9151 -762.5909 0.0000 0.0000 22030.6660 -27069.7700 311.3265 -49100.4360 -26892.6091 310.9674 -258.4445 -230.6018 311895.9474 -12.6778 -12.3888 LDB: ============= START OF LOAD BALANCING ============== 32387.9 LDB: ============== END OF LOAD BALANCING =============== 32387.9 LDB: =============== DONE WITH MIGRATION ================ 32387.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32388.2 LDB: Largest compute 134 load 0.039539 is 13.3% of average load 0.297516 LDB: Average compute 0.010239 is 3.4% of average load 0.297516 LDB: TIME 32388.2 LOAD: AVG 0.297516 MAX 0.322122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32388.2 LOAD: AVG 0.297516 MAX 0.322122 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32388.2 LOAD: AVG 0.297516 MAX 0.31349 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32388.2 LDB: =============== DONE WITH MIGRATION ================ 32388.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44752500 -24.9699 -63.6175 -424.243 -63.6175 -192.992 344.041 -424.243 344.041 -21.5415 GPRESSURE: 44752500 80.3415 -11.9487 -436.955 143.953 -215.805 267.116 -332.196 437.28 -95.1706 PRESSAVG: 44752500 -25.3052 -32.9511 -83.2807 -32.9511 26.0962 49.6177 -83.2807 49.6177 21.2938 GPRESSAVG: 44752500 -26.3677 -32.4238 -81.2207 -32.1021 25.7319 49.8502 -85.334 51.3043 19.9712 TIMING: 44752500 CPU: 32387.3, 0.00843727/step Wall: 32387.3, 0.00843727/step, 12.2985 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44752500 1912.5250 10328.7797 6848.3792 84.0529 -67782.2818 -582.6162 0.0000 0.0000 21973.1070 -27218.0542 310.5131 -49191.1612 -27048.5403 311.8362 -79.8345 -76.8781 311006.9946 7.3616 6.4451 PRESSURE: 44753000 221.474 -213.677 -81.0573 -213.677 71.11 246.661 -81.0573 246.661 -269.03 GPRESSURE: 44753000 36.7547 -237.714 -37.3783 26.7747 148.678 150.032 18.0544 176.758 -133.927 PRESSAVG: 44753000 -69.7026 16.2018 -8.3626 16.2018 19.3841 66.6311 -8.3626 66.6311 10.7522 GPRESSAVG: 44753000 -67.8959 16.389 -7.11755 15.59 18.2308 64.523 -8.39313 67.2927 9.80342 TIMING: 44753000 CPU: 32391.5, 0.00833731/step Wall: 32391.5, 0.00833731/step, 12.1516 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44753000 1939.1435 10325.1181 6812.5066 72.6415 -67839.9058 -489.1268 0.0000 0.0000 22035.7433 -27143.8797 311.3982 -49179.6230 -26966.7042 311.0098 7.8513 17.1684 311657.3700 -13.1888 -13.2872 PRESSURE: 44753500 -56.6859 84.5732 -331.167 84.5732 -458.806 -136.737 -331.167 -136.737 -58.2134 GPRESSURE: 44753500 -143.876 -137.586 -240.37 -71.892 -380.997 73.8483 -321.273 -21.4198 -53.5426 PRESSAVG: 44753500 63.4988 -28.2464 -20.6198 -28.2464 -28.5582 -18.4107 -20.6198 -18.4107 3.11883 GPRESSAVG: 44753500 64.5442 -29.6081 -20.5151 -28.1559 -27.3784 -16.902 -21.3277 -16.5497 3.50033 TIMING: 44753500 CPU: 32395.7, 0.00834438/step Wall: 32395.7, 0.00834438/step, 12.1608 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44753500 1923.0660 10228.2613 6870.9147 99.8716 -67851.2259 -634.7125 0.0000 0.0000 21914.8733 -27448.9516 309.6901 -49363.8249 -27274.0776 309.9419 -191.2350 -192.8053 309307.1379 12.6865 13.5554 LDB: ============= START OF LOAD BALANCING ============== 32401.3 LDB: ============== END OF LOAD BALANCING =============== 32401.3 LDB: =============== DONE WITH MIGRATION ================ 32401.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32401.6 LDB: Largest compute 754 load 0.040930 is 13.7% of average load 0.297847 LDB: Average compute 0.010216 is 3.4% of average load 0.297847 LDB: TIME 32401.6 LOAD: AVG 0.297847 MAX 0.321875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.41 MB LDB: TIME 32401.6 LOAD: AVG 0.297847 MAX 0.321875 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: TIME 32401.6 LOAD: AVG 0.297847 MAX 0.314021 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.41 MB LDB: ============== END OF LOAD BALANCING =============== 32401.6 LDB: =============== DONE WITH MIGRATION ================ 32401.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44754000 -46.7303 244.246 41.9595 244.246 -371.027 -106.491 41.9595 -106.491 -22.7057 GPRESSURE: 44754000 41.1226 143.546 165.159 199.935 -475.939 -72.8543 222.259 175.53 14.074 PRESSAVG: 44754000 46.3975 2.12978 18.8175 2.12978 -44.493 22.5131 18.8175 22.5131 9.82512 GPRESSAVG: 44754000 48.6264 1.20499 20.658 3.91805 -44.8036 21.0055 20.5054 20.8891 9.49158 TIMING: 44754000 CPU: 32399.9, 0.00839993/step Wall: 32399.9, 0.00839994/step, 12.2406 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44754000 1818.8221 10356.0104 6953.8316 87.2204 -68024.6980 -627.0467 0.0000 0.0000 21912.2892 -27523.5710 309.6536 -49435.8603 -27350.9985 309.8458 -146.8209 -140.2475 311234.4311 3.9099 4.4381 PRESSURE: 44754500 193.42 -153.372 -109.433 -153.372 -74.2058 297.768 -109.433 297.768 -203.238 GPRESSURE: 44754500 198.693 -37.4885 -91.1198 -189.014 -137.535 97.4621 -116.123 171.834 -187.63 PRESSAVG: 44754500 37.5722 4.05566 20.539 4.05566 -39.6298 60.5972 20.539 60.5972 -17.3891 GPRESSAVG: 44754500 35.03 6.03257 21.6222 4.59579 -40.5661 60.6166 20.3141 61.6132 -15.655 TIMING: 44754500 CPU: 32404, 0.00832058/step Wall: 32404, 0.00832058/step, 12.1238 hours remaining, 3845.406250 MB of memory in use. ENERGY: 44754500 1894.2262 10274.1754 6883.4111 98.3152 -67947.1942 -406.3190 0.0000 0.0000 21907.8046 -27295.5808 309.5902 -49203.3853 -27117.0433 310.1692 -28.0079 -42.1571 311639.0915 -6.4822 -7.0637 WRITING COORDINATES TO DCD FILE AT STEP 44755000 WRITING COORDINATES TO RESTART FILE AT STEP 44755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44755000 481.071 -10.7048 -115.186 -10.7048 -511.573 -158.097 -115.186 -158.097 287.427 GPRESSURE: 44755000 462.304 -95.7218 -55.389 -60.3692 -408.584 -125.807 0.681305 -131.392 232.41 PRESSAVG: 44755000 14.3276 24.2683 0.0951926 24.2683 -0.237239 34.8119 0.0951926 34.8119 11.4854 GPRESSAVG: 44755000 12.8443 24.6457 -0.104381 21.2007 -1.33409 35.1286 0.529277 34.8001 11.5164 TIMING: 44755000 CPU: 32408.2, 0.00838167/step Wall: 32408.2, 0.00838167/step, 12.2116 hours remaining, 3845.535156 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: 44755000 1855.7729 10372.2697 6864.8498 92.7920 -68170.6992 -439.1076 0.0000 0.0000 22048.8837 -27375.2388 311.5839 -49424.1225 -27192.0026 310.2647 85.6418 95.3767 310841.0331 8.5253 7.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44755000 PRESSURE: 44755500 117.55 110.323 -230.239 110.323 -103.032 -253.613 -230.239 -253.613 -8.84629 GPRESSURE: 44755500 232.068 169.017 -124.343 48.9885 -165.807 -289.252 -102.387 -123.723 78.5121 PRESSAVG: 44755500 -39.9471 68.3256 -10.0734 68.3256 -10.5904 60.2077 -10.0734 60.2077 -9.74985 GPRESSAVG: 44755500 -38.9062 68.8174 -9.21968 68.3763 -10.8527 61.9177 -9.46853 56.8577 -9.09195 TIMING: 44755500 CPU: 32412.4, 0.00839327/step Wall: 32412.4, 0.00839327/step, 12.2274 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44755500 1841.2446 10367.0511 6783.6329 88.0816 -67672.1458 -553.9169 0.0000 0.0000 21972.8555 -27173.1971 310.5095 -49146.0526 -26996.0238 310.1595 1.8907 48.2577 310654.3272 -20.0958 -19.6170 LDB: ============= START OF LOAD BALANCING ============== 32414.7 LDB: ============== END OF LOAD BALANCING =============== 32414.7 LDB: =============== DONE WITH MIGRATION ================ 32414.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32415 LDB: Largest compute 3190 load 0.036715 is 12.3% of average load 0.297642 LDB: Average compute 0.010241 is 3.4% of average load 0.297642 LDB: TIME 32415 LOAD: AVG 0.297642 MAX 0.330675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32415 LOAD: AVG 0.297642 MAX 0.330675 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32415 LOAD: AVG 0.297642 MAX 0.313893 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32415 LDB: =============== DONE WITH MIGRATION ================ 32415 Info: useSync: 1 useProxySync: 0 PRESSURE: 44756000 296.845 105.013 29.0595 105.013 -95.5011 419.595 29.0595 419.595 -322.737 GPRESSURE: 44756000 233.912 6.1015 14.2129 257.475 99.4015 332.281 -100.519 -31.8195 -406.324 PRESSAVG: 44756000 11.532 8.22002 25.7316 8.22002 -62.6478 -28.7991 25.7316 -28.7991 -2.95505 GPRESSAVG: 44756000 13.0815 7.08351 27.3809 10.3283 -62.4574 -29.6077 24.9125 -27.1989 -3.22075 TIMING: 44756000 CPU: 32416.6, 0.00843816/step Wall: 32416.6, 0.00843816/step, 12.2916 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44756000 1866.6312 10195.2890 6798.2391 88.9485 -68026.6423 -365.8915 0.0000 0.0000 21940.7334 -27502.6926 310.0556 -49443.4260 -27327.4101 310.1000 -40.4643 -24.3367 310780.9609 -18.0236 -17.5322 PRESSURE: 44756500 -146.197 24.5015 -139.857 24.5015 -756.364 79.2953 -139.857 79.2953 -436.052 GPRESSURE: 44756500 -229.968 -95.8575 -214.548 -1.05347 -783.675 -67.6474 -103.712 124.423 -265.434 PRESSAVG: 44756500 47.8304 52.169 -9.19596 52.169 -55.3 -48.9138 -9.19596 -48.9138 3.52603 GPRESSAVG: 44756500 47.7831 52.1517 -10.6881 51.316 -55.8333 -47.7823 -10.8115 -49.3741 5.38241 TIMING: 44756500 CPU: 32420.8, 0.0083844/step Wall: 32420.8, 0.0083844/step, 12.2121 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44756500 1858.7536 10376.3121 6891.6224 72.9656 -67611.7329 -704.5299 0.0000 0.0000 21878.1359 -27238.4732 309.1710 -49116.6091 -27070.3699 310.3265 -446.2043 -426.3591 312884.6588 -1.3145 -0.8893 PRESSURE: 44757000 282.394 -291.818 -66.5518 -291.818 217.171 -256.322 -66.5518 -256.322 -436.352 GPRESSURE: 44757000 246.622 -318.75 -78.2522 -364.378 202.647 -207.99 103.713 -389.252 -353.287 PRESSAVG: 44757000 48.6315 2.29285 -19.3516 2.29285 -72.7165 -3.38098 -19.3516 -3.38098 0.332576 GPRESSAVG: 44757000 49.7524 1.62928 -18.7251 1.66641 -72.9908 -4.75233 -17.6635 -3.62643 0.594742 TIMING: 44757000 CPU: 32425, 0.00842105/step Wall: 32425, 0.00842105/step, 12.2643 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44757000 1873.9221 10220.0913 6855.8936 86.9267 -67856.2521 -580.4651 0.0000 0.0000 22086.3278 -27313.5559 312.1130 -49399.8836 -27133.9414 309.9646 21.0711 31.9939 311489.8785 -7.9175 -7.5479 LDB: ============= START OF LOAD BALANCING ============== 32428.1 LDB: ============== END OF LOAD BALANCING =============== 32428.1 LDB: =============== DONE WITH MIGRATION ================ 32428.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32428.5 LDB: Largest compute 134 load 0.038818 is 13.0% of average load 0.297631 LDB: Average compute 0.010231 is 3.4% of average load 0.297631 LDB: TIME 32428.5 LOAD: AVG 0.297631 MAX 0.315372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32428.5 LOAD: AVG 0.297631 MAX 0.315372 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32428.5 LOAD: AVG 0.297631 MAX 0.313558 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32428.5 LDB: =============== DONE WITH MIGRATION ================ 32428.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44757500 -69.4202 697.12 -21.7326 697.12 671.962 -235.871 -21.7326 -235.871 582.61 GPRESSURE: 44757500 89.2948 624.58 10.4257 453.074 718.912 -165.899 6.40155 -333.35 456.459 PRESSAVG: 44757500 -33.4363 -26.0149 -6.56643 -26.0149 14.7922 -1.79628 -6.56643 -1.79628 -1.4506 GPRESSAVG: 44757500 -33.2801 -26.6644 -5.98448 -27.2968 15.8128 -1.55267 -6.79227 -2.24204 -2.90938 TIMING: 44757500 CPU: 32429.3, 0.00842349/step Wall: 32429.3, 0.00842349/step, 12.2667 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44757500 1848.9364 10341.4613 6854.1297 75.6477 -67951.9459 -436.0572 0.0000 0.0000 21990.1102 -27277.7178 310.7534 -49267.8281 -27103.9156 309.8192 395.0508 421.5553 310121.5304 -6.6982 -6.7923 PRESSURE: 44758000 -304.153 -254.646 -254.41 -254.646 -326.234 169.432 -254.41 169.432 -959.163 GPRESSURE: 44758000 -387.12 -204.63 -120.435 -272.298 -328.021 -1.61783 -225.316 36.3921 -821.524 PRESSAVG: 44758000 -43.3859 -13.0175 1.54874 -13.0175 5.12057 -6.37375 1.54874 -6.37375 -2.85341 GPRESSAVG: 44758000 -43.8584 -13.4484 -1.46095 -13.7161 3.8657 -6.23457 2.65918 -5.79136 -2.2475 TIMING: 44758000 CPU: 32433.4, 0.00831453/step Wall: 32433.4, 0.00831453/step, 12.1069 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44758000 1881.1298 10320.4741 6784.1061 89.8438 -68123.5042 -542.9913 0.0000 0.0000 21938.0889 -27652.8528 310.0182 -49590.9417 -27462.0018 309.6114 -529.8498 -512.2217 311272.9893 -13.7062 -14.0800 PRESSURE: 44758500 -119.354 -80.7138 236.925 -80.7138 79.1721 -184.606 236.925 -184.606 -358.597 GPRESSURE: 44758500 -95.832 79.6397 281.127 -22.6469 17.2979 -245.211 190.374 -226.864 -244.238 PRESSAVG: 44758500 10.3221 -51.2325 -31.3817 -51.2325 -16.3012 31.061 -31.3817 31.061 -2.02717 GPRESSAVG: 44758500 11.9007 -47.9448 -31.9395 -51.787 -15.2885 30.7901 -32.3369 31.3025 -3.39885 TIMING: 44758500 CPU: 32437.6, 0.00836753/step Wall: 32437.6, 0.00836753/step, 12.1829 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44758500 1846.5082 10324.1012 6885.9559 66.5346 -67594.3875 -767.0239 0.0000 0.0000 21705.4766 -27532.8350 306.7310 -49238.3116 -27368.7329 308.9828 -132.9266 -107.5906 311437.2260 -2.6688 -2.2622 LDB: ============= START OF LOAD BALANCING ============== 32441.5 LDB: ============== END OF LOAD BALANCING =============== 32441.5 LDB: =============== DONE WITH MIGRATION ================ 32441.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32441.8 LDB: Largest compute 952 load 0.042989 is 14.4% of average load 0.297540 LDB: Average compute 0.010237 is 3.4% of average load 0.297540 LDB: TIME 32441.8 LOAD: AVG 0.29754 MAX 0.321761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32441.8 LOAD: AVG 0.29754 MAX 0.321761 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32441.8 LOAD: AVG 0.29754 MAX 0.313732 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32441.9 LDB: =============== DONE WITH MIGRATION ================ 32441.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44759000 -224.221 -148.303 -233.478 -148.303 -76.811 -169.773 -233.478 -169.773 -158.407 GPRESSURE: 44759000 -113.182 -306.571 -149.384 -159.573 -167.53 -82.7573 -287.325 -105.123 -93.0299 PRESSAVG: 44759000 -37.1317 5.42811 -70.7431 5.42811 27.069 53.5856 -70.7431 53.5856 -2.96023 GPRESSAVG: 44759000 -37.9874 4.87906 -69.2068 5.14367 26.3396 53.8222 -71.72 51.9204 -3.15531 TIMING: 44759000 CPU: 32441.8, 0.00840632/step Wall: 32441.8, 0.00840632/step, 12.2382 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44759000 1862.6555 10358.0647 6875.7600 91.7191 -67890.9826 -616.7243 0.0000 0.0000 21924.1579 -27395.3496 309.8213 -49319.5075 -27229.3556 309.2292 -153.1463 -124.5807 311844.0013 -4.3410 -4.9344 PRESSURE: 44759500 -6.96839 -169.125 -164.407 -169.125 -259.974 195.746 -164.407 195.746 30.6801 GPRESSURE: 44759500 -5.85296 -254.304 -67.3635 -115.8 -237.8 114.622 -204.781 248.39 87.6655 PRESSAVG: 44759500 19.7439 70.2064 -29.4198 70.2064 -30.9195 22.275 -29.4198 22.275 -0.657298 GPRESSAVG: 44759500 19.9727 70.5257 -30.3175 69.0348 -31.7852 20.1137 -27.6709 20.9377 -0.504637 TIMING: 44759500 CPU: 32446, 0.00832098/step Wall: 32446, 0.00832098/step, 12.1128 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44759500 1930.8277 10333.0536 6864.2359 80.4890 -67659.5615 -606.3039 0.0000 0.0000 21840.3824 -27216.8767 308.6375 -49057.2591 -27043.5397 309.8254 -78.7540 -51.9959 312574.0173 -3.9443 -4.1057 WRITING COORDINATES TO DCD FILE AT STEP 44760000 WRITING COORDINATES TO RESTART FILE AT STEP 44760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44760000 -36.9533 -208.416 212.031 -208.416 -118.74 -88.1388 212.031 -88.1388 242.872 GPRESSURE: 44760000 -182.07 -69.7538 -49.7225 -68.1245 24.0969 -72.1127 223.498 11.1112 283.786 PRESSAVG: 44760000 24.3902 -37.4927 -13.2381 -37.4927 -20.0592 -23.7647 -13.2381 -23.7647 9.54266 GPRESSAVG: 44760000 24.7673 -35.442 -11.8553 -36.6056 -17.9413 -22.3496 -14.8934 -25.0511 10.9864 TIMING: 44760000 CPU: 32450.2, 0.00838364/step Wall: 32450.2, 0.00838364/step, 12.2029 hours remaining, 3845.535156 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: 44760000 1869.5162 10303.7230 6862.4861 99.3823 -67445.3873 -636.0983 0.0000 0.0000 21939.3438 -27007.0342 310.0359 -48946.3780 -26831.7903 310.8493 29.0597 41.9377 313228.2815 4.6245 5.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44760000 LDB: ============= START OF LOAD BALANCING ============== 32454.9 LDB: ============== END OF LOAD BALANCING =============== 32454.9 LDB: =============== DONE WITH MIGRATION ================ 32454.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32455.2 LDB: Largest compute 952 load 0.038717 is 13.1% of average load 0.296660 LDB: Average compute 0.010211 is 3.4% of average load 0.296660 LDB: TIME 32455.2 LOAD: AVG 0.29666 MAX 0.320889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32455.2 LOAD: AVG 0.29666 MAX 0.320889 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32455.2 LOAD: AVG 0.29666 MAX 0.312716 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32455.2 LDB: =============== DONE WITH MIGRATION ================ 32455.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44760500 -122.907 -282.125 -120.814 -282.125 119.152 -69.8833 -120.814 -69.8833 65.0467 GPRESSURE: 44760500 -26.3132 -181.137 -141.892 -256.025 126.773 4.5918 -94.4829 -129.925 52.3151 PRESSAVG: 44760500 -4.35856 24.2162 -57.3546 24.2162 53.6469 61.6673 -57.3546 61.6673 -8.35513 GPRESSAVG: 44760500 -4.15164 23.631 -56.8636 23.3606 54.3013 60.642 -55.9867 62.9029 -8.69204 TIMING: 44760500 CPU: 32454.4, 0.00844101/step Wall: 32454.4, 0.00844101/step, 12.2852 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44760500 1878.8773 10393.8908 6881.8847 77.5954 -67833.1057 -505.5024 0.0000 0.0000 22033.7287 -27072.6311 311.3697 -49106.3598 -26896.7391 310.4347 20.4306 50.9249 311986.4593 13.6444 13.8192 PRESSURE: 44761000 -418.894 -195.164 -236.33 -195.164 244.692 -228.715 -236.33 -228.715 38.6598 GPRESSURE: 44761000 -287.082 -129.004 -186.731 -223.562 212.608 -161.043 -193.435 -137.009 52.3474 PRESSAVG: 44761000 -10.0204 -53.8011 58.6273 -53.8011 26.3759 11.849 58.6273 11.849 -3.05286 GPRESSAVG: 44761000 -7.5781 -53.339 58.3675 -54.4724 27.6578 12.2175 57.268 12.0635 -2.80847 TIMING: 44761000 CPU: 32458.6, 0.00838915/step Wall: 32458.6, 0.00838915/step, 12.2085 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44761000 1892.7172 10189.3711 6800.3640 70.8610 -67808.7901 -635.1552 0.0000 0.0000 21940.7202 -27549.9118 310.0554 -49490.6320 -27374.0082 310.0684 -45.1807 -7.3757 311025.9831 4.4342 5.7571 PRESSURE: 44761500 363.848 81.8782 -29.9167 81.8782 382.633 -209.781 -29.9167 -209.781 -290.683 GPRESSURE: 44761500 407.793 -9.33528 12.9623 192.274 349.129 -14.9982 -21.6698 -242.567 -247.215 PRESSAVG: 44761500 -32.8799 -1.33996 -9.00009 -1.33996 -5.43263 39.003 -9.00009 39.003 -10.1108 GPRESSAVG: 44761500 -32.5656 -1.14361 -8.34563 -0.135262 -7.74562 38.9969 -5.66189 39.4361 -8.58664 TIMING: 44761500 CPU: 32462.7, 0.00836109/step Wall: 32462.7, 0.00836109/step, 12.1666 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44761500 1915.9214 10316.1132 6819.6995 84.2677 -67760.7028 -552.5417 0.0000 0.0000 21767.5635 -27409.6793 307.6084 -49177.2427 -27236.1433 309.0140 151.9327 169.9022 312521.7634 -16.1411 -16.2993 LDB: ============= START OF LOAD BALANCING ============== 32468.3 LDB: ============== END OF LOAD BALANCING =============== 32468.3 LDB: =============== DONE WITH MIGRATION ================ 32468.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32468.6 LDB: Largest compute 952 load 0.038111 is 12.8% of average load 0.296600 LDB: Average compute 0.010188 is 3.4% of average load 0.296600 LDB: TIME 32468.6 LOAD: AVG 0.2966 MAX 0.318095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32468.6 LOAD: AVG 0.2966 MAX 0.318095 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32468.6 LOAD: AVG 0.2966 MAX 0.312823 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32468.6 LDB: =============== DONE WITH MIGRATION ================ 32468.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44762000 -444.821 168.779 -399.875 168.779 -13.6563 240.458 -399.875 240.458 160.284 GPRESSURE: 44762000 -334.928 85.8954 -332.889 244.445 66.2057 352.411 -317.688 -39.9594 71.6762 PRESSAVG: 44762000 45.876 -9.03047 17.1187 -9.03047 -61.8438 -1.32555 17.1187 -1.32555 21.0056 GPRESSAVG: 44762000 43.8098 -9.33147 17.8244 -9.63361 -62.3165 -3.11365 16.7803 -1.75814 21.7697 TIMING: 44762000 CPU: 32466.9, 0.0083434/step Wall: 32466.9, 0.0083434/step, 12.1397 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44762000 1893.0582 10421.3797 6833.5136 99.6257 -67759.3566 -546.0785 0.0000 0.0000 22052.8120 -27005.0460 311.6394 -49057.8579 -26838.1831 310.3431 -99.3980 -65.6819 311332.7487 1.6793 1.0877 PRESSURE: 44762500 -20.1124 30.712 -397.563 30.712 -195.011 409.052 -397.563 409.052 -55.6982 GPRESSURE: 44762500 135.387 -95.9832 -320.414 83.1641 -251.738 297.778 -441.421 452.543 -66.1536 PRESSAVG: 44762500 68.867 -17.8645 33.4752 -17.8645 16.7146 -14.501 33.4752 -14.501 -7.01782 GPRESSAVG: 44762500 69.1059 -15.4848 33.1081 -19.3625 16.4329 -15.1363 33.3243 -14.0505 -5.32786 TIMING: 44762500 CPU: 32471.1, 0.00831958/step Wall: 32471.1, 0.00831958/step, 12.1038 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44762500 1931.8835 10414.3852 6916.7527 86.7863 -67713.4195 -473.4719 0.0000 0.0000 22079.2758 -26757.8078 312.0134 -48837.0836 -26594.9412 312.3833 -90.2738 -60.8348 312370.7271 26.1879 26.7370 PRESSURE: 44763000 425.04 264.823 -71.4215 264.823 537.181 -130.826 -71.4215 -130.826 80.9071 GPRESSURE: 44763000 446.986 234.55 79.1078 353.675 546.996 -101.872 -277.865 -98.9573 111.851 PRESSAVG: 44763000 64.2432 -0.878609 6.55666 -0.878609 -49.9325 -43.3513 6.55666 -43.3513 3.73551 GPRESSAVG: 44763000 65.5649 -3.30635 6.92594 0.717871 -49.0309 -43.4086 7.61939 -42.697 1.89029 TIMING: 44763000 CPU: 32475.3, 0.00835095/step Wall: 32475.3, 0.00835095/step, 12.1483 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44763000 1897.1272 10312.9885 6867.6634 84.8214 -67808.2590 -471.2420 0.0000 0.0000 22114.7767 -27002.1240 312.5151 -49116.9007 -26827.8114 312.1445 347.7094 368.6109 311677.3245 6.0154 6.1414 PRESSURE: 44763500 151.155 -202.959 -77.3934 -202.959 -466.122 -113.835 -77.3934 -113.835 -665.664 GPRESSURE: 44763500 111.278 -133.712 -55.2487 -228.548 -384.306 -204.103 -210.989 -85.3228 -673.183 PRESSAVG: 44763500 27.9986 -31.0181 -11.3223 -31.0181 -25.3812 52.1697 -11.3223 52.1697 -21.5876 GPRESSAVG: 44763500 26.1034 -28.516 -10.6871 -31.4104 -23.0919 51.9163 -11.2925 51.1193 -20.8566 TIMING: 44763500 CPU: 32479.4, 0.0083437/step Wall: 32479.4, 0.0083437/step, 12.1366 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44763500 1863.1434 10413.1326 6877.8830 87.0295 -67676.5021 -549.6959 0.0000 0.0000 21989.7846 -26995.2249 310.7488 -48985.0095 -26821.6694 311.4471 -326.8770 -315.4035 311720.9906 -6.3234 -5.9484 LDB: ============= START OF LOAD BALANCING ============== 32481.7 LDB: ============== END OF LOAD BALANCING =============== 32481.7 LDB: =============== DONE WITH MIGRATION ================ 32481.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32482 LDB: Largest compute 952 load 0.037964 is 12.8% of average load 0.295707 LDB: Average compute 0.010189 is 3.4% of average load 0.295707 LDB: TIME 32482 LOAD: AVG 0.295707 MAX 0.31689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32482 LOAD: AVG 0.295707 MAX 0.31689 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32482 LOAD: AVG 0.295707 MAX 0.311265 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32482 LDB: =============== DONE WITH MIGRATION ================ 32482 Info: useSync: 1 useProxySync: 0 PRESSURE: 44764000 714.788 -325.386 -461.718 -325.386 64.9863 141.996 -461.718 141.996 -459.672 GPRESSURE: 44764000 542.841 -269.583 -483.381 -256.56 217.835 81.5214 -162.883 133.771 -392.499 PRESSAVG: 44764000 7.07308 -40.711 -31.8715 -40.711 18.5236 -6.91669 -31.8715 -6.91669 26.9183 GPRESSAVG: 44764000 6.47324 -38.4127 -32.7157 -40.511 16.8348 -7.62825 -31.5011 -7.65203 26.5311 TIMING: 44764000 CPU: 32483.6, 0.00839421/step Wall: 32483.6, 0.00839421/step, 12.2089 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44764000 1829.7619 10269.2433 6842.1060 76.2056 -68170.3854 -358.6755 0.0000 0.0000 21968.8069 -27542.9371 310.4523 -49511.7440 -27374.2836 310.5801 106.7008 122.7255 310112.9641 17.5050 16.6131 PRESSURE: 44764500 321.786 -451.136 -17.1877 -451.136 150.036 -177.075 -17.1877 -177.075 537.523 GPRESSURE: 44764500 355.302 -498.869 164.482 -479.131 38.4477 -340.581 -74.364 -22.5241 581.229 PRESSAVG: 44764500 10.3617 46.5127 -4.01878 46.5127 -22.6309 -48.0466 -4.01878 -48.0466 -21.8604 GPRESSAVG: 44764500 10.1373 45.7532 -3.71511 45.5865 -24.1064 -49.9804 -4.46684 -49.0148 -21.0249 TIMING: 44764500 CPU: 32487.8, 0.00838356/step Wall: 32487.8, 0.00838356/step, 12.1923 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44764500 1864.8434 10375.2422 6860.2473 90.3340 -67693.8792 -666.6368 0.0000 0.0000 21867.8275 -27302.0217 309.0253 -49169.8492 -27135.8431 310.6109 336.4486 324.9927 311227.9244 -11.3766 -11.6647 WRITING COORDINATES TO DCD FILE AT STEP 44765000 WRITING COORDINATES TO RESTART FILE AT STEP 44765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44765000 513.408 155.595 165.719 155.595 378.056 -51.9511 165.719 -51.9511 -728.73 GPRESSURE: 44765000 503.343 253.722 150.588 127.083 104.331 -19.8928 146.772 63.3628 -426.661 PRESSAVG: 44765000 63.1651 85.6431 -12.8929 85.6431 16.2868 -17.8618 -12.8929 -17.8618 26.9961 GPRESSAVG: 44765000 62.6971 87.072 -11.7314 84.4741 16.5593 -17.3684 -11.1458 -17.8565 25.1446 TIMING: 44765000 CPU: 32492.1, 0.00850819/step Wall: 32492.1, 0.00850819/step, 12.3723 hours remaining, 3845.535156 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: 44765000 1884.9187 10331.9033 6872.7691 74.3108 -67598.6082 -664.1733 0.0000 0.0000 21985.2547 -27113.6250 310.6847 -49098.8797 -26948.7774 310.9312 54.2445 60.3375 310389.5439 35.4827 34.8003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44765000 LDB: ============= START OF LOAD BALANCING ============== 32495.2 LDB: ============== END OF LOAD BALANCING =============== 32495.2 LDB: =============== DONE WITH MIGRATION ================ 32495.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32495.5 LDB: Largest compute 2942 load 0.038258 is 12.8% of average load 0.297984 LDB: Average compute 0.010223 is 3.4% of average load 0.297984 LDB: TIME 32495.5 LOAD: AVG 0.297984 MAX 0.321028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32495.5 LOAD: AVG 0.297984 MAX 0.321028 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32495.5 LOAD: AVG 0.297984 MAX 0.31427 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32495.5 LDB: =============== DONE WITH MIGRATION ================ 32495.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44765500 498.589 56.2902 136.852 56.2902 20.4218 121.71 136.852 121.71 346.145 GPRESSURE: 44765500 575.412 223.16 -26.5453 98.2246 34.5692 9.57482 -37.2721 118.96 400.622 PRESSAVG: 44765500 38.3529 22.8694 -78.6439 22.8694 -19.3736 13.8662 -78.6439 13.8662 18.2924 GPRESSAVG: 44765500 38.0261 22.8204 -78.4765 23.8598 -18.5146 12.5817 -79.1511 13.1143 20.0007 TIMING: 44765500 CPU: 32496.3, 0.00849285/step Wall: 32496.3, 0.00849285/step, 12.3488 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44765500 1875.5958 10401.0362 6823.9305 94.8916 -67879.7026 -462.0130 0.0000 0.0000 21880.3509 -27265.9106 309.2023 -49146.2615 -27094.1808 311.0896 288.3853 336.8676 311143.8053 12.4239 13.1707 PRESSURE: 44766000 -206.422 -79.4386 212.971 -79.4386 417.612 19.2847 212.971 19.2847 -115.364 GPRESSURE: 44766000 -34.7041 -201.248 320.24 -78.4905 406.767 76.8889 120.893 -122.813 -215.028 PRESSAVG: 44766000 -11.8854 -4.28548 -67.007 -4.28548 8.80245 0.741598 -67.007 0.741598 -33.5894 GPRESSAVG: 44766000 -11.4432 -5.37851 -66.3394 -3.30489 9.9736 1.13658 -65.867 -0.1458 -32.9761 TIMING: 44766000 CPU: 32500.5, 0.00834374/step Wall: 32500.5, 0.00834374/step, 12.1309 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44766000 1855.8550 10339.8805 6821.0444 82.7877 -68086.4073 -396.1544 0.0000 0.0000 21968.7697 -27414.2244 310.4518 -49382.9941 -27241.1987 310.7444 31.9420 52.3451 311705.2145 -12.2241 -11.4819 PRESSURE: 44766500 119.549 -239.018 -92.3121 -239.018 121.387 -185.81 -92.3121 -185.81 -144.397 GPRESSURE: 44766500 26.8055 -153.39 -230.242 -95.0325 318.389 -32.0441 36.6052 -199.108 -202.483 PRESSAVG: 44766500 1.25349 -20.5232 -67.4492 -20.5232 -20.3099 -26.5995 -67.4492 -26.5995 -13.1906 GPRESSAVG: 44766500 -0.0600398 -21.7285 -68.7294 -20.879 -20.1996 -27.7727 -67.1477 -24.0338 -13.416 TIMING: 44766500 CPU: 32504.7, 0.00834495/step Wall: 32504.7, 0.00834495/step, 12.1315 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44766500 1866.3525 10403.8237 6840.2656 85.1708 -67887.9428 -564.1303 0.0000 0.0000 21932.9828 -27323.4774 309.9461 -49256.4603 -27145.9250 309.2426 32.1796 47.5706 312106.6845 -10.7490 -11.2252 LDB: ============= START OF LOAD BALANCING ============== 32508.6 LDB: ============== END OF LOAD BALANCING =============== 32508.6 LDB: =============== DONE WITH MIGRATION ================ 32508.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32508.9 LDB: Largest compute 952 load 0.037271 is 12.6% of average load 0.296380 LDB: Average compute 0.010173 is 3.4% of average load 0.296380 LDB: TIME 32508.9 LOAD: AVG 0.29638 MAX 0.319681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32508.9 LOAD: AVG 0.29638 MAX 0.319681 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32508.9 LOAD: AVG 0.29638 MAX 0.312569 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32508.9 LDB: =============== DONE WITH MIGRATION ================ 32508.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44767000 418.446 37.6191 380.177 37.6191 -551.303 17.6668 380.177 17.6668 -380.409 GPRESSURE: 44767000 421.935 18.8877 263.072 62.8425 -520.189 194.378 428.574 -132.241 -395.426 PRESSAVG: 44767000 -28.4901 42.2839 -29.3657 42.2839 -7.45928 56.1562 -29.3657 56.1562 -8.61004 GPRESSAVG: 44767000 -29.9762 44.1915 -29.8867 41.7019 -6.7109 55.9505 -29.1611 57.0221 -8.71906 TIMING: 44767000 CPU: 32508.9, 0.0083934/step Wall: 32508.9, 0.0083934/step, 12.2007 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44767000 1889.4450 10479.0737 6832.8210 77.4752 -67723.5703 -639.6703 0.0000 0.0000 21685.9655 -27398.4602 306.4553 -49084.4257 -27225.8443 309.4970 -171.0884 -164.5602 310969.9433 -14.8531 -15.1354 PRESSURE: 44767500 32.6373 113.75 151.565 113.75 -304.376 370.411 151.565 370.411 646.741 GPRESSURE: 44767500 -5.40855 64.6509 135.57 219.019 -256.27 264.236 41.911 111.682 777.746 PRESSAVG: 44767500 -1.21731 -32.8725 -30.2945 -32.8725 -34.4228 -4.68215 -30.2945 -4.68215 -19.5251 GPRESSAVG: 44767500 -0.725653 -32.719 -31.6877 -33.679 -34.0217 -4.06882 -30.9709 -4.11793 -19.2458 TIMING: 44767500 CPU: 32513.1, 0.00841914/step Wall: 32513.1, 0.00841914/step, 12.237 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44767500 1841.2282 10219.9300 6887.5852 82.1762 -67589.6357 -777.7082 0.0000 0.0000 21828.5320 -27507.8925 308.4700 -49336.4244 -27325.1168 309.6071 125.0008 172.0223 311258.4989 -18.3884 -17.9977 PRESSURE: 44768000 -208.983 -152.217 -109.275 -152.217 -98.1868 611.964 -109.275 611.964 -121.062 GPRESSURE: 44768000 -152.218 -205.052 -36.3442 -188.909 -77.0832 699.22 -52.3981 584.081 -170.804 PRESSAVG: 44768000 16.712 -7.00838 -22.4809 -7.00838 40.7313 0.301345 -22.4809 0.301345 15.7433 GPRESSAVG: 44768000 16.7716 -9.21122 -20.0363 -5.65468 39.8268 0.11706 -22.1945 -0.743141 17.3821 TIMING: 44768000 CPU: 32517.3, 0.00841561/step Wall: 32517.3, 0.00841561/step, 12.2307 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44768000 1905.1298 10306.8378 6890.6715 84.1579 -68117.4974 -395.2962 0.0000 0.0000 21652.3349 -27673.6618 305.9801 -49325.9966 -27504.9450 308.9648 -142.7441 -133.3685 310479.8128 24.3955 24.6602 LDB: ============= START OF LOAD BALANCING ============== 32522 LDB: ============== END OF LOAD BALANCING =============== 32522 LDB: =============== DONE WITH MIGRATION ================ 32522 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32522.4 LDB: Largest compute 3247 load 0.038660 is 13.0% of average load 0.297702 LDB: Average compute 0.010232 is 3.4% of average load 0.297702 LDB: TIME 32522.4 LOAD: AVG 0.297702 MAX 0.332012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32522.4 LOAD: AVG 0.297702 MAX 0.332012 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32522.4 LOAD: AVG 0.297702 MAX 0.313487 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32522.4 LDB: =============== DONE WITH MIGRATION ================ 32522.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44768500 -537.265 -205.362 89.9477 -205.362 598.082 -12.6555 89.9477 -12.6555 -297.594 GPRESSURE: 44768500 -519.939 -162.716 178.522 -227.815 672.884 -29.7592 194.603 189.942 -305.363 PRESSAVG: 44768500 -14.7493 -8.41831 44.998 -8.41831 29.4381 -21.7251 44.998 -21.7251 31.4498 GPRESSAVG: 44768500 -14.0021 -8.44687 45.8742 -8.33302 30.8566 -24.6139 44.9114 -19.5363 30.8929 TIMING: 44768500 CPU: 32521.5, 0.00845224/step Wall: 32521.5, 0.00845224/step, 12.2827 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44768500 1845.2409 10327.4224 6798.4621 80.9982 -67740.3253 -730.6758 0.0000 0.0000 22057.2558 -27361.6218 311.7022 -49418.8775 -27180.7732 309.5736 -78.9257 -50.8062 310613.8511 15.3795 15.9158 PRESSURE: 44769000 670.827 -339.217 -243.733 -339.217 652.003 227.496 -243.733 227.496 451.716 GPRESSURE: 44769000 689.194 -319.096 -214.495 -288.982 680.85 221.383 -182.987 339.497 477.433 PRESSAVG: 44769000 -106.86 -39.8256 37.5924 -39.8256 113.945 -27.6333 37.5924 -27.6333 5.61907 GPRESSAVG: 44769000 -106.9 -39.9057 36.6597 -41.9678 111.962 -28.3773 40.4757 -28.5257 6.18098 TIMING: 44769000 CPU: 32525.7, 0.00840449/step Wall: 32525.7, 0.00840449/step, 12.2122 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44769000 1816.9903 10377.4743 6900.0721 72.2253 -68030.0097 -567.2283 0.0000 0.0000 21969.1762 -27461.2998 310.4575 -49430.4760 -27287.9371 309.8708 591.5155 615.8257 310595.6499 4.2347 3.7476 PRESSURE: 44769500 410.138 -182.81 267.211 -182.81 460.455 -171.006 267.211 -171.006 777.492 GPRESSURE: 44769500 370.59 -128.65 203.353 -102.427 446.584 -152.498 239.304 249.058 839.788 PRESSAVG: 44769500 -18.7557 -8.96848 28.5642 -8.96848 23.1188 67.694 28.5642 67.694 23.8315 GPRESSAVG: 44769500 -20.8038 -9.39684 30.3138 -10.1794 23.7009 69.8849 26.5888 66.9047 24.1611 TIMING: 44769500 CPU: 32529.9, 0.00848305/step Wall: 32529.9, 0.00848305/step, 12.3252 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44769500 1834.2993 10214.7887 6859.0369 88.9440 -67944.4106 -575.3753 0.0000 0.0000 21826.4786 -27696.2384 308.4410 -49522.7170 -27528.7088 308.9671 549.3614 552.3204 310628.4906 9.3982 9.0194 LDB: ============= START OF LOAD BALANCING ============== 32535.6 LDB: ============== END OF LOAD BALANCING =============== 32535.6 LDB: =============== DONE WITH MIGRATION ================ 32535.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32535.9 LDB: Largest compute 2942 load 0.038229 is 12.8% of average load 0.297743 LDB: Average compute 0.010256 is 3.4% of average load 0.297743 LDB: TIME 32535.9 LOAD: AVG 0.297743 MAX 0.321084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32535.9 LOAD: AVG 0.297743 MAX 0.321084 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32535.9 LOAD: AVG 0.297743 MAX 0.313994 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32535.9 LDB: =============== DONE WITH MIGRATION ================ 32535.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44770000 WRITING COORDINATES TO RESTART FILE AT STEP 44770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44770000 -36.4612 -398.003 337.223 -398.003 -323.302 -255.727 337.223 -255.727 -101.71 GPRESSURE: 44770000 75.3062 -471.52 425.928 -225.505 -385.32 -409.317 334.19 -54.1368 -202.261 PRESSAVG: 44770000 -8.50379 15.6537 42.7058 15.6537 34.3804 33.1503 42.7058 33.1503 -6.40171 GPRESSAVG: 44770000 -9.20903 15.1922 41.7052 16.1953 33.9873 33.1691 44.3603 33.07 -5.0778 TIMING: 44770000 CPU: 32534.2, 0.00848629/step Wall: 32534.2, 0.0084863/step, 12.3287 hours remaining, 3845.535156 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: 44770000 1824.9866 10415.4410 6834.4027 87.6336 -67893.5842 -618.2010 0.0000 0.0000 21772.9863 -27576.3350 307.6851 -49349.3212 -27414.4507 307.8199 -153.8245 -170.7581 309740.6421 6.4916 6.5668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44770000 PRESSURE: 44770500 44.4248 25.3733 -189.558 25.3733 -202.315 -109.076 -189.558 -109.076 113.354 GPRESSURE: 44770500 89.1032 171.584 -57.6042 103.322 -138.924 -24.6281 -223.029 -223.774 56.6757 PRESSAVG: 44770500 25.6233 -17.4784 55.9944 -17.4784 12.3747 -2.92457 55.9944 -2.92457 9.42483 GPRESSAVG: 44770500 26.1728 -18.7336 56.663 -17.2422 10.9554 -3.73623 55.0354 -0.794521 9.84937 TIMING: 44770500 CPU: 32538.4, 0.00852684/step Wall: 32538.4, 0.00852684/step, 12.3864 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44770500 1822.6270 10361.6264 6850.3184 81.9358 -67863.1947 -460.7945 0.0000 0.0000 21975.2775 -27232.2040 310.5437 -49207.4816 -27059.1544 309.8499 -14.8454 2.2849 311312.2241 15.8076 15.6592 PRESSURE: 44771000 586.908 -381.618 -169.477 -381.618 203.51 -41.1882 -169.477 -41.1882 -58.5447 GPRESSURE: 44771000 516.375 -355.285 -110.831 -367.263 193.752 -177.253 -234.118 -34.7015 9.11027 PRESSAVG: 44771000 -6.3848 -1.33955 22.0287 -1.33955 -5.31771 16.2761 22.0287 16.2761 13.4362 GPRESSAVG: 44771000 -5.34845 -2.08126 20.2521 -0.529127 -4.05534 18.4992 21.2141 16.3311 12.7698 TIMING: 44771000 CPU: 32542.6, 0.00839475/step Wall: 32542.6, 0.00839475/step, 12.1934 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44771000 1931.9255 10424.6222 6828.9318 77.7858 -67860.5669 -364.8167 0.0000 0.0000 22042.3061 -26919.8122 311.4910 -48962.1183 -26753.4529 311.5237 243.9576 239.7455 310080.2703 0.5779 1.1220 PRESSURE: 44771500 478.053 -121.325 387.572 -121.325 143.104 391.982 387.572 391.982 -111.835 GPRESSURE: 44771500 352.807 -26.0451 251.747 -428.862 247.376 146.304 224.689 409.407 -47.1236 PRESSAVG: 44771500 34.7426 -11.9164 39.9271 -11.9164 72.1549 3.05205 39.9271 3.05205 51.7129 GPRESSAVG: 44771500 33.4103 -11.835 41.8146 -13.1667 73.1198 4.95597 40.5899 1.89005 53.1528 TIMING: 44771500 CPU: 32546.9, 0.00850746/step Wall: 32546.9, 0.00850746/step, 12.3559 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44771500 1843.2114 10334.3617 6892.1344 87.7677 -67784.9384 -716.7658 0.0000 0.0000 22091.2630 -27252.9660 312.1828 -49344.2290 -27082.1157 311.4688 169.7741 184.3531 308893.3895 52.8701 53.2276 LDB: ============= START OF LOAD BALANCING ============== 32549.1 LDB: ============== END OF LOAD BALANCING =============== 32549.1 LDB: =============== DONE WITH MIGRATION ================ 32549.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32549.5 LDB: Largest compute 754 load 0.040109 is 13.4% of average load 0.298936 LDB: Average compute 0.010259 is 3.4% of average load 0.298936 LDB: TIME 32549.5 LOAD: AVG 0.298936 MAX 0.329853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32549.5 LOAD: AVG 0.298936 MAX 0.329853 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32549.5 LOAD: AVG 0.298936 MAX 0.31472 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32549.5 LDB: =============== DONE WITH MIGRATION ================ 32549.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44772000 126.165 199.857 -214.376 199.857 303.011 -171.82 -214.376 -171.82 -174.396 GPRESSURE: 44772000 119.809 29.952 -201.19 26.97 336.795 -293.655 -34.8531 -136.758 -97.4549 PRESSAVG: 44772000 23.5592 -5.2847 34.0128 -5.2847 -43.2222 15.802 34.0128 15.802 4.4778 GPRESSAVG: 44772000 22.8809 -5.81568 33.5392 -7.98308 -43.9412 14.3336 35.5782 18.1966 3.5733 TIMING: 44772000 CPU: 32551.1, 0.00840624/step Wall: 32551.1, 0.00840624/step, 12.2077 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44772000 1883.9805 10348.9272 6879.6563 92.3981 -67955.5246 -550.1332 0.0000 0.0000 21921.1354 -27379.5603 309.7786 -49300.6957 -27213.0497 309.9960 84.9268 119.7164 309607.1537 -5.0617 -5.8290 PRESSURE: 44772500 140.96 -333.105 304.822 -333.105 -98.9322 78.3035 304.822 78.3035 71.2977 GPRESSURE: 44772500 33.3787 -360.014 398.031 -425.264 23.1777 21.1158 163.749 2.40434 139.977 PRESSAVG: 44772500 9.88854 -11.5904 88.0494 -11.5904 -44.7934 -34.1044 88.0494 -34.1044 -4.27889 GPRESSAVG: 44772500 8.48077 -10.4585 88.866 -13.0089 -45.4788 -32.8499 87.5531 -36.2572 -3.42948 TIMING: 44772500 CPU: 32555.3, 0.008384/step Wall: 32555.3, 0.008384/step, 12.1743 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44772500 1879.1789 10552.5025 6807.7908 68.0136 -67592.9123 -766.2038 0.0000 0.0000 21690.7188 -27360.9115 306.5225 -49051.6303 -27189.6085 309.2392 37.7751 65.5110 310498.6492 -13.0612 -13.4758 PRESSURE: 44773000 -45.5757 -87.8491 4.29088 -87.8491 16.7426 -241.097 4.29088 -241.097 -108.26 GPRESSURE: 44773000 -33.3523 -61.0942 -87.0832 -232.589 33.3966 -468.592 -6.20378 -324.216 -74.2358 PRESSAVG: 44773000 -20.1476 19.1671 75.2083 19.1671 35.5606 1.67075 75.2083 1.67075 2.51174 GPRESSAVG: 44773000 -19.0606 18.6305 76.088 18.9377 34.8237 1.68416 75.3001 2.56728 0.722323 TIMING: 44773000 CPU: 32559.5, 0.00841337/step Wall: 32559.5, 0.00841337/step, 12.2158 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44773000 1883.5536 10397.2777 6848.0924 71.1855 -67601.8376 -706.9218 0.0000 0.0000 21818.6495 -27290.0007 308.3304 -49108.6502 -27123.0963 309.2505 -45.6978 -24.7305 311396.1043 5.9749 5.4951 LDB: ============= START OF LOAD BALANCING ============== 32562.6 LDB: ============== END OF LOAD BALANCING =============== 32562.6 LDB: =============== DONE WITH MIGRATION ================ 32562.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32562.9 LDB: Largest compute 131 load 0.037848 is 12.8% of average load 0.296673 LDB: Average compute 0.010202 is 3.4% of average load 0.296673 LDB: TIME 32562.9 LOAD: AVG 0.296673 MAX 0.328914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32562.9 LOAD: AVG 0.296673 MAX 0.328914 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32562.9 LOAD: AVG 0.296673 MAX 0.312713 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32562.9 LDB: =============== DONE WITH MIGRATION ================ 32562.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44773500 -475.54 -322.864 -337.884 -322.864 -311.653 175.263 -337.884 175.263 -434.842 GPRESSURE: 44773500 -541.209 -409.827 -562.147 -502.29 -220.351 265.276 -195.949 -3.71682 -428.341 PRESSAVG: 44773500 -39.3845 -6.99131 44.9915 -6.99131 84.0468 35.2742 44.9915 35.2742 -14.4219 GPRESSAVG: 44773500 -38.7798 -6.25451 43.8199 -7.6629 83.7625 35.4909 44.9309 35.3079 -13.7633 TIMING: 44773500 CPU: 32563.7, 0.00840965/step Wall: 32563.7, 0.00840965/step, 12.2092 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44773500 1871.4189 10266.9882 6881.8856 82.7809 -67746.9110 -692.1246 0.0000 0.0000 21887.6889 -27448.2731 309.3060 -49335.9619 -27269.4542 309.8501 -407.3450 -396.6335 310748.1619 10.0801 10.4065 PRESSURE: 44774000 -280.366 -263.137 8.88402 -263.137 -599.783 508.709 8.88402 508.709 -100.098 GPRESSURE: 44774000 -419.598 -32.5925 37.8061 -202.714 -484.306 437.6 2.28575 577.232 24.8852 PRESSAVG: 44774000 18.1133 0.440791 37.5337 0.440791 -35.0552 -4.56265 37.5337 -4.56265 -9.34498 GPRESSAVG: 44774000 17.4227 0.293173 37.3243 0.661674 -37.3044 -4.5569 38.7047 -3.62897 -9.72326 TIMING: 44774000 CPU: 32567.9, 0.00832559/step Wall: 32567.9, 0.00832559/step, 12.086 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44774000 1903.3127 10300.4304 6851.5254 74.5500 -67753.3509 -489.8503 0.0000 0.0000 21938.6157 -27174.7669 310.0257 -49113.3826 -27009.9561 310.1130 -326.7489 -293.0060 313264.5923 -8.7623 -9.8683 PRESSURE: 44774500 417.057 109.363 28.3252 109.363 129.391 145.289 28.3252 145.289 187.398 GPRESSURE: 44774500 403.824 94.4828 -12.7874 167.654 171.62 86.7769 121.96 105.283 163.494 PRESSAVG: 44774500 -56.4385 -108.585 -24.7245 -108.585 57.4163 24.0827 -24.7245 24.0827 50.0262 GPRESSAVG: 44774500 -55.6898 -109.458 -24.2478 -109.389 58.5875 25.3879 -26.5741 20.7476 47.8226 TIMING: 44774500 CPU: 32572.1, 0.00839889/step Wall: 32572.1, 0.00839888/step, 12.1912 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44774500 1893.8052 10448.1136 6802.3350 71.5781 -67670.4606 -523.2694 0.0000 0.0000 21987.9753 -26989.9228 310.7232 -48977.8981 -26814.5525 310.8439 244.6154 246.3126 311145.7625 17.0013 16.9068 LDB: ============= START OF LOAD BALANCING ============== 32576 LDB: ============== END OF LOAD BALANCING =============== 32576 LDB: =============== DONE WITH MIGRATION ================ 32576 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32576.3 LDB: Largest compute 132 load 0.037385 is 12.6% of average load 0.296009 LDB: Average compute 0.010208 is 3.4% of average load 0.296009 LDB: TIME 32576.3 LOAD: AVG 0.296009 MAX 0.326785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32576.3 LOAD: AVG 0.296009 MAX 0.326785 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32576.3 LOAD: AVG 0.296009 MAX 0.312234 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32576.3 LDB: =============== DONE WITH MIGRATION ================ 32576.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44775000 WRITING COORDINATES TO RESTART FILE AT STEP 44775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44775000 307.41 57.4814 -278.281 57.4814 144.251 -120.965 -278.281 -120.965 988.627 GPRESSURE: 44775000 215.731 210.443 -327.936 342.692 345.711 -19.6276 -228.224 -16.1692 894.41 PRESSAVG: 44775000 -42.0851 30.4511 27.5536 30.4511 -5.99453 27.9159 27.5536 27.9159 -2.82057 GPRESSAVG: 44775000 -43.8448 28.2652 27.4519 31.1274 -6.88172 27.1567 28.6138 28.3774 -2.45511 TIMING: 44775000 CPU: 32576.3, 0.00842161/step Wall: 32576.3, 0.00842161/step, 12.223 hours remaining, 3845.535156 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: 44775000 1830.3272 10337.5008 6846.6105 72.9112 -67821.2096 -502.0714 0.0000 0.0000 22051.0851 -27184.8462 311.6150 -49235.9313 -27018.1798 310.5768 480.0959 485.2844 310445.4856 -16.9667 -17.7272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44775000 PRESSURE: 44775500 -757.491 403.89 117.957 403.89 -359.66 108.474 117.957 108.474 -114.336 GPRESSURE: 44775500 -636.307 358.568 246.947 397.701 -363.941 124.517 -123.457 35.3841 -174.776 PRESSAVG: 44775500 -25.8391 -24.7774 -5.80629 -24.7774 -1.90753 -22.4162 -5.80629 -22.4162 28.5559 GPRESSAVG: 44775500 -25.4364 -24.5991 -3.38431 -22.7689 -2.75351 -22.8373 -4.96332 -22.1455 29.3144 TIMING: 44775500 CPU: 32580.4, 0.00830589/step Wall: 32580.4, 0.00830589/step, 12.0539 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44775500 1888.8380 10303.7269 6823.3060 91.7058 -67950.7290 -580.1079 0.0000 0.0000 22035.8622 -27387.3981 311.3999 -49423.2603 -27204.8839 310.6915 -410.4958 -391.6748 310375.3328 0.2698 0.3748 PRESSURE: 44776000 -134.447 -213.934 -220.302 -213.934 246.829 356.282 -220.302 356.282 176.847 GPRESSURE: 44776000 4.67228 -143.686 -408.261 -353.789 161.947 302.402 -290.933 360.26 156.206 PRESSAVG: 44776000 24.2507 7.84919 -4.04028 7.84919 -10.6203 21.266 -4.04028 21.266 -17.5218 GPRESSAVG: 44776000 25.5072 8.38615 -6.20134 8.73401 -12.1406 21.057 -4.17094 19.1762 -20.639 TIMING: 44776000 CPU: 32584.6, 0.00833001/step Wall: 32584.6, 0.00833001/step, 12.0878 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44776000 1830.6854 10235.8531 6845.2406 86.5796 -67942.5390 -531.4522 0.0000 0.0000 21952.9656 -27522.6668 310.2284 -49475.6324 -27345.2007 309.1620 96.4099 107.6085 309797.5952 -1.2971 -2.4241 LDB: ============= START OF LOAD BALANCING ============== 32589.3 LDB: ============== END OF LOAD BALANCING =============== 32589.3 LDB: =============== DONE WITH MIGRATION ================ 32589.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32589.7 LDB: Largest compute 2937 load 0.038583 is 13.0% of average load 0.296910 LDB: Average compute 0.010214 is 3.4% of average load 0.296910 LDB: TIME 32589.7 LOAD: AVG 0.29691 MAX 0.328184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32589.7 LOAD: AVG 0.29691 MAX 0.328184 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32589.7 LOAD: AVG 0.29691 MAX 0.313183 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32589.7 LDB: =============== DONE WITH MIGRATION ================ 32589.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44776500 276.931 301.258 117.93 301.258 453.851 443.623 117.93 443.623 599.648 GPRESSURE: 44776500 262.398 202.253 180.455 259.518 427.976 426.513 -116.239 620.105 670.867 PRESSAVG: 44776500 -8.02966 15.0945 23.1232 15.0945 8.77003 -28.1702 23.1232 -28.1702 -4.84642 GPRESSAVG: 44776500 -7.3927 17.726 23.733 13.5526 8.82218 -27.1579 20.8613 -29.0667 -3.40215 TIMING: 44776500 CPU: 32588.8, 0.00836889/step Wall: 32588.8, 0.00836889/step, 12.143 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44776500 1896.8071 10324.8617 6860.3052 71.6498 -67675.7147 -563.1247 0.0000 0.0000 21593.0656 -27492.1500 305.1425 -49085.2156 -27324.6946 309.2185 443.4770 453.7474 311190.8878 -1.3687 -0.6576 PRESSURE: 44777000 -79.7957 -250.711 -430.99 -250.711 87.7066 -28.637 -430.99 -28.637 159.052 GPRESSURE: 44777000 21.5473 -62.037 -178.219 -255.973 99.2815 -3.44741 -584.313 82.3695 233.497 PRESSAVG: 44777000 5.02872 -14.4216 -13.6922 -14.4216 21.3497 -26.4791 -13.6922 -26.4791 8.03622 GPRESSAVG: 44777000 5.04513 -16.1414 -12.4801 -14.366 24.1515 -27.9982 -11.0682 -24.4362 8.63477 TIMING: 44777000 CPU: 32592.9, 0.00830759/step Wall: 32592.9, 0.00830759/step, 12.0529 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44777000 1832.5645 10265.5987 6807.4982 82.4286 -67757.4302 -670.0679 0.0000 0.0000 22083.9055 -27355.5026 312.0788 -49439.4081 -27184.3607 309.6546 55.6542 118.1087 309963.1787 11.4715 12.6105 PRESSURE: 44777500 -460.549 -275.844 140.408 -275.844 138.673 475.753 140.408 475.753 195.724 GPRESSURE: 44777500 -371.981 -141.688 -21.5615 -172.839 148.689 726.206 85.0001 417.142 137.473 PRESSAVG: 44777500 20.5255 -7.23103 -43.4279 -7.23103 94.0518 46.9037 -43.4279 46.9037 14.9974 GPRESSAVG: 44777500 19.5756 -4.66828 -42.9427 -7.43459 94.822 49.0099 -44.2826 44.3741 14.6953 TIMING: 44777500 CPU: 32597.1, 0.00835417/step Wall: 32597.1, 0.00835417/step, 12.1193 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44777500 1847.8273 10476.9179 6800.9127 81.3591 -67843.2201 -586.6750 0.0000 0.0000 21914.8897 -27307.9883 309.6904 -49222.8781 -27146.8635 309.7714 -42.0508 -28.6065 311552.0287 43.1916 43.0310 LDB: ============= START OF LOAD BALANCING ============== 32602.7 LDB: ============== END OF LOAD BALANCING =============== 32602.7 LDB: =============== DONE WITH MIGRATION ================ 32602.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32603 LDB: Largest compute 754 load 0.040473 is 13.6% of average load 0.297388 LDB: Average compute 0.010227 is 3.4% of average load 0.297388 LDB: TIME 32603 LOAD: AVG 0.297388 MAX 0.315777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32603 LOAD: AVG 0.297388 MAX 0.315777 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32603 LOAD: AVG 0.297388 MAX 0.313277 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32603 LDB: =============== DONE WITH MIGRATION ================ 32603 Info: useSync: 1 useProxySync: 0 PRESSURE: 44778000 106.948 304.882 -397.069 304.882 176.096 493.969 -397.069 493.969 323.539 GPRESSURE: 44778000 217.695 226.383 -213.185 332.577 241.304 513.773 -153.081 235.383 212.043 PRESSAVG: 44778000 3.00169 40.967 -25.9073 40.967 3.0123 81.4972 -25.9073 81.4972 -15.2444 GPRESSAVG: 44778000 3.11095 37.9781 -23.8371 39.0625 3.69173 82.398 -25.4292 80.6685 -15.4246 TIMING: 44778000 CPU: 32601.3, 0.00838587/step Wall: 32601.3, 0.00838587/step, 12.1642 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44778000 1877.3146 10313.3370 6824.1029 98.0470 -68122.1438 -380.4919 0.0000 0.0000 21991.9421 -27397.8920 310.7792 -49389.8341 -27228.2612 309.5219 202.1940 223.6807 309585.6234 -3.0768 -2.8740 PRESSURE: 44778500 346.092 387.37 -265.269 387.37 665.521 -94.0007 -265.269 -94.0007 425.04 GPRESSURE: 44778500 385.947 279.518 -293.666 280.009 592.826 31.6614 -289.763 -212.913 507.533 PRESSAVG: 44778500 -50.5641 -34.9064 -21.2035 -34.9064 55.5411 32.0305 -21.2035 32.0305 -25.479 GPRESSAVG: 44778500 -49.6692 -34.2158 -21.7735 -31.6591 55.3075 32.6765 -22.4047 33.1917 -23.5654 TIMING: 44778500 CPU: 32605.5, 0.00839332/step Wall: 32605.5, 0.00839332/step, 12.1738 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44778500 1856.0659 10389.8570 6875.7310 87.1173 -67982.8424 -412.7920 0.0000 0.0000 21836.9256 -27349.9376 308.5886 -49186.8632 -27180.7564 309.4246 478.8846 495.4353 310011.9154 -6.8340 -5.9757 PRESSURE: 44779000 -184.574 119.338 23.6945 119.338 -140.129 93.7666 23.6945 93.7666 322.607 GPRESSURE: 44779000 -108.125 53.7077 -5.8465 189.041 -106.164 212.129 117.742 77.4119 275.336 PRESSAVG: 44779000 -21.5672 49.0491 -3.17203 49.0491 -16.0165 31.5085 -3.17203 31.5085 5.87328 GPRESSAVG: 44779000 -21.442 51.0311 -4.53824 49.31 -15.7441 31.1277 -1.5709 33.3553 6.644 TIMING: 44779000 CPU: 32609.7, 0.00836637/step Wall: 32609.7, 0.00836637/step, 12.1336 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44779000 1866.5385 10433.9464 6810.3513 81.5148 -67729.4078 -623.9318 0.0000 0.0000 21846.0638 -27314.9249 308.7178 -49160.9887 -27136.5967 310.0130 -0.6990 20.3490 312053.0619 -10.5701 -10.1807 PRESSURE: 44779500 47.8704 -221.209 193.272 -221.209 47.2804 -20.7557 193.272 -20.7557 616.821 GPRESSURE: 44779500 59.0072 -89.5182 206.482 7.73754 4.15554 28.2466 295.061 178.733 691.962 PRESSAVG: 44779500 27.0889 25.2113 25.6145 25.2113 -2.78125 3.6805 25.6145 3.6805 -26.7769 GPRESSAVG: 44779500 27.953 24.3331 26.2032 27.1516 -1.88007 4.08497 25.7292 4.00584 -27.3879 TIMING: 44779500 CPU: 32613.8, 0.00831421/step Wall: 32613.8, 0.00831421/step, 12.0568 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44779500 1885.6244 10357.3173 6848.5073 89.0299 -67972.0744 -502.3614 0.0000 0.0000 22130.1633 -27163.7936 312.7325 -49293.9569 -26997.5833 310.3256 237.3239 251.7082 310452.5463 -0.8231 -0.4383 LDB: ============= START OF LOAD BALANCING ============== 32616.1 LDB: ============== END OF LOAD BALANCING =============== 32616.1 LDB: =============== DONE WITH MIGRATION ================ 32616.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32616.4 LDB: Largest compute 952 load 0.039189 is 13.2% of average load 0.296949 LDB: Average compute 0.010216 is 3.4% of average load 0.296949 LDB: TIME 32616.4 LOAD: AVG 0.296949 MAX 0.321745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32616.4 LOAD: AVG 0.296949 MAX 0.321745 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32616.4 LOAD: AVG 0.296949 MAX 0.313108 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32616.4 LDB: =============== DONE WITH MIGRATION ================ 32616.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44780000 WRITING COORDINATES TO RESTART FILE AT STEP 44780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44780000 -393.944 -86.0315 126.426 -86.0315 -232.96 -109.338 126.426 -109.338 63.6021 GPRESSURE: 44780000 -238.517 81.7443 271.737 -152.833 -270.704 -114.535 163.554 49.1952 35.5912 PRESSAVG: 44780000 0.0475395 -38.0116 -24.1136 -38.0116 -0.754373 33.5116 -24.1136 33.5116 -15.5916 GPRESSAVG: 44780000 0.364471 -38.1302 -26.194 -37.9639 -2.95961 33.2768 -25.267 31.6536 -14.2486 TIMING: 44780000 CPU: 32618.1, 0.008459/step Wall: 32618.1, 0.008459/step, 12.2656 hours remaining, 3845.535156 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: 44780000 1866.7114 10443.4133 6821.1226 92.9033 -67932.9498 -439.8414 0.0000 0.0000 22027.8415 -27120.7991 311.2866 -49148.6406 -26949.1974 310.8020 -187.7673 -157.8766 311439.4575 -5.4328 -5.6146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44780000 PRESSURE: 44780500 410.876 -94.5834 -153.865 -94.5834 -810.9 -509.389 -153.865 -509.389 346.044 GPRESSURE: 44780500 270.656 237.046 -55.3419 -178.722 -611.514 -426.244 64.6482 -220.46 353.291 PRESSAVG: 44780500 46.861 71.5118 -58.7695 71.5118 23.7837 -14.7746 -58.7695 -14.7746 27.1062 GPRESSAVG: 44780500 46.9443 71.3703 -56.2692 71.1566 22.8727 -14.6508 -60.3098 -15.9003 27.8255 TIMING: 44780500 CPU: 32622.2, 0.00833541/step Wall: 32622.2, 0.00833541/step, 12.0852 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44780500 1905.4805 10464.1288 6820.2428 89.9747 -67855.4381 -634.5607 0.0000 0.0000 21905.3542 -27304.8179 309.5556 -49210.1720 -27131.7466 310.8318 -17.9932 4.1440 310314.3815 32.5836 32.5475 PRESSURE: 44781000 465.141 563.927 -304.178 563.927 544.61 -164.116 -304.178 -164.116 91.8062 GPRESSURE: 44781000 548.298 262.87 -407.755 458.505 525.487 -5.52363 -389.749 -295.111 31.0307 PRESSAVG: 44781000 9.67431 36.0252 -22.5721 36.0252 19.2867 -71.8026 -22.5721 -71.8026 0.0786125 GPRESSAVG: 44781000 8.61583 35.1388 -25.2723 35.5647 18.1068 -71.6042 -22.5388 -71.2824 -1.60121 TIMING: 44781000 CPU: 32626.4, 0.00837656/step Wall: 32626.4, 0.00837656/step, 12.1437 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44781000 1795.9069 10371.1549 6791.3318 84.1957 -68008.7729 -461.3543 0.0000 0.0000 21896.8562 -27530.6817 309.4355 -49427.5379 -27353.3258 309.3993 367.1857 368.2720 310460.9961 9.6799 8.3738 LDB: ============= START OF LOAD BALANCING ============== 32629.5 LDB: ============== END OF LOAD BALANCING =============== 32629.5 LDB: =============== DONE WITH MIGRATION ================ 32629.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32629.8 LDB: Largest compute 754 load 0.040474 is 13.6% of average load 0.297545 LDB: Average compute 0.010220 is 3.4% of average load 0.297545 LDB: TIME 32629.8 LOAD: AVG 0.297545 MAX 0.324052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32629.8 LOAD: AVG 0.297545 MAX 0.324052 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32629.8 LOAD: AVG 0.297545 MAX 0.313597 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32629.8 LDB: =============== DONE WITH MIGRATION ================ 32629.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44781500 -6.59408 -459.916 383.041 -459.916 257.237 357.154 383.041 357.154 135.789 GPRESSURE: 44781500 50.224 -132.434 239.855 -324.316 170.666 253.658 307.016 87.0306 169.377 PRESSAVG: 44781500 3.73021 49.6492 16.1545 49.6492 88.6069 -13.1828 16.1545 -13.1828 -7.73487 GPRESSAVG: 44781500 3.5469 50.4132 14.5775 48.634 86.2429 -13.2447 16.9798 -12.9503 -6.87557 TIMING: 44781500 CPU: 32630.6, 0.00844018/step Wall: 32630.6, 0.00844018/step, 12.2347 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44781500 1824.8395 10409.9411 6843.2230 88.0629 -67950.3298 -468.8980 0.0000 0.0000 22024.5590 -27228.6023 311.2402 -49253.1613 -27060.8256 309.0906 128.8107 130.0889 310265.9481 28.2007 27.6381 PRESSURE: 44782000 444.807 -406.141 139.975 -406.141 -123.066 -228.784 139.975 -228.784 149.739 GPRESSURE: 44782000 319.447 -158.06 -13.6641 -365.703 68.2734 -316.509 22.8273 -256.204 76.664 PRESSAVG: 44782000 -7.54547 -43.8675 37.1457 -43.8675 29.5643 -58.9571 37.1457 -58.9571 -14.2781 GPRESSAVG: 44782000 -8.57274 -42.6672 36.948 -43.9187 30.1153 -59.369 35.4324 -56.8078 -14.559 TIMING: 44782000 CPU: 32634.9, 0.00852805/step Wall: 32634.9, 0.00852805/step, 12.3609 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44782000 1866.2932 10436.5036 6791.9247 85.7141 -67559.9567 -699.0284 0.0000 0.0000 21755.6386 -27322.9109 307.4399 -49078.5495 -27151.8970 310.3093 157.1599 154.7948 310700.2691 2.5803 2.3278 PRESSURE: 44782500 328.682 -12.4635 -477.537 -12.4635 170.165 39.9416 -477.537 39.9416 459.158 GPRESSURE: 44782500 420.058 125.91 -558.02 -66.521 287.863 26.596 -446.704 -198.807 319.604 PRESSAVG: 44782500 -27.2277 9.15246 -18.7314 9.15246 62.3822 43.28 -18.7314 43.28 -25.3894 GPRESSAVG: 44782500 -29.0894 8.90724 -20.0818 8.3271 61.5913 44.6074 -18.1453 42.7071 -24.9707 TIMING: 44782500 CPU: 32639.1, 0.00841396/step Wall: 32639.1, 0.00841396/step, 12.1944 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44782500 1831.7050 10307.8068 6797.4634 80.6329 -67897.0461 -570.2641 0.0000 0.0000 21927.8474 -27521.8546 309.8735 -49449.7020 -27351.0290 309.2891 319.3350 342.5084 310997.7440 3.2551 2.5104 LDB: ============= START OF LOAD BALANCING ============== 32643 LDB: ============== END OF LOAD BALANCING =============== 32643 LDB: =============== DONE WITH MIGRATION ================ 32643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32643.4 LDB: Largest compute 2945 load 0.039411 is 13.3% of average load 0.296741 LDB: Average compute 0.010211 is 3.4% of average load 0.296741 LDB: TIME 32643.4 LOAD: AVG 0.296741 MAX 0.323896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32643.4 LOAD: AVG 0.296741 MAX 0.323896 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32643.4 LOAD: AVG 0.296741 MAX 0.31254 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32643.4 LDB: =============== DONE WITH MIGRATION ================ 32643.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44783000 107.366 118.721 -284.249 118.721 16.687 -32.1076 -284.249 -32.1076 378.767 GPRESSURE: 44783000 188.988 116.4 -226.278 243.876 43.8607 8.43776 -408.847 2.54034 360.071 PRESSAVG: 44783000 11.9247 7.89177 -60.314 7.89177 -50.5988 18.1024 -60.314 18.1024 8.77382 GPRESSAVG: 44783000 11.7275 7.67299 -61.9119 10.3525 -49.4813 19.0081 -60.1643 17.3991 8.52182 TIMING: 44783000 CPU: 32643.3, 0.00838445/step Wall: 32643.3, 0.00838445/step, 12.1505 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44783000 1804.4926 10221.7086 6800.6690 79.0050 -67673.8128 -565.9038 0.0000 0.0000 21953.2589 -27380.5826 310.2326 -49333.8414 -27201.6444 309.3608 167.6067 197.6398 311043.8308 -9.9668 -9.7440 PRESSURE: 44783500 225.996 -50.8094 -226.862 -50.8094 -34.8562 105.023 -226.862 105.023 -201.477 GPRESSURE: 44783500 205.429 12.7963 -161.966 7.00932 23.4403 -4.56038 -260.126 240.549 -196.981 PRESSAVG: 44783500 -6.32362 -66.4974 -57.9914 -66.4974 -56.3803 35.3459 -57.9914 35.3459 1.70924 GPRESSAVG: 44783500 -6.0369 -65.5953 -59.2919 -66.5338 -55.9472 35.1026 -59.3372 34.4494 -1.01695 TIMING: 44783500 CPU: 32647.5, 0.00837739/step Wall: 32647.5, 0.00837739/step, 12.1391 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44783500 1845.4757 10304.3836 6822.7621 80.1870 -67303.6946 -776.3404 0.0000 0.0000 21929.6121 -27097.6145 309.8984 -49027.2266 -26922.5279 309.2820 -3.4458 10.6295 311975.4665 -20.3316 -21.0004 PRESSURE: 44784000 374.965 344.586 -101.639 344.586 -162.47 -432.588 -101.639 -432.588 24.6913 GPRESSURE: 44784000 323.358 207.423 -128.913 351.099 -31.6956 -355.209 -52.0698 -427.273 14.2945 PRESSAVG: 44784000 29.0172 -43.8189 -43.1774 -43.8189 -46.1092 24.622 -43.1774 24.622 4.55637 GPRESSAVG: 44784000 28.8572 -44.4695 -43.8578 -45.9006 -45.7894 27.8106 -42.8399 24.2008 7.38648 TIMING: 44784000 CPU: 32651.7, 0.00836318/step Wall: 32651.7, 0.00836318/step, 12.1173 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44784000 1849.0220 10386.7995 6818.1714 88.5381 -67571.1475 -549.6003 0.0000 0.0000 21972.0792 -27006.1377 310.4985 -48978.2168 -26833.2335 309.7469 79.0620 101.9856 310791.3607 -4.1785 -3.1819 LDB: ============= START OF LOAD BALANCING ============== 32656.4 LDB: ============== END OF LOAD BALANCING =============== 32656.4 LDB: =============== DONE WITH MIGRATION ================ 32656.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32656.8 LDB: Largest compute 134 load 0.042336 is 14.2% of average load 0.297356 LDB: Average compute 0.010232 is 3.4% of average load 0.297356 LDB: TIME 32656.8 LOAD: AVG 0.297356 MAX 0.322995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32656.8 LOAD: AVG 0.297356 MAX 0.322995 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32656.8 LOAD: AVG 0.297356 MAX 0.313057 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32656.8 LDB: =============== DONE WITH MIGRATION ================ 32656.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44784500 -213.718 -44.4408 -343.559 -44.4408 -416.581 -230.856 -343.559 -230.856 -30.4473 GPRESSURE: 44784500 -175.004 -81.7294 -358.956 -45.997 -316.471 -129.009 -170.667 24.0097 -207.61 PRESSAVG: 44784500 74.8637 36.7444 -58.7341 36.7444 -87.8222 -20.0492 -58.7341 -20.0492 1.11661 GPRESSAVG: 44784500 77.1502 34.928 -59.566 38.0602 -88.4175 -20.3538 -56.7667 -18.5155 1.43835 TIMING: 44784500 CPU: 32655.9, 0.0084123/step Wall: 32655.9, 0.0084123/step, 12.1873 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44784500 1882.9953 10420.1395 6816.1487 87.8833 -67724.7487 -570.1231 0.0000 0.0000 21943.1437 -27144.5613 310.0896 -49087.7050 -26977.4906 310.5906 -220.2487 -233.0281 310973.8173 -3.9473 -3.2763 WRITING COORDINATES TO DCD FILE AT STEP 44785000 WRITING COORDINATES TO RESTART FILE AT STEP 44785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44785000 39.2808 140.223 -127.669 140.223 -356.138 389.941 -127.669 389.941 102.249 GPRESSURE: 44785000 171.391 -17.6575 72.879 73.6205 -315.874 293.163 -304.665 407.428 -3.43295 PRESSAVG: 44785000 23.3556 -28.4004 45.2051 -28.4004 -34.7916 18.3238 45.2051 18.3238 8.28722 GPRESSAVG: 44785000 23.5499 -28.4706 43.7138 -29.0708 -34.4833 19.3168 42.0627 17.6578 8.67683 TIMING: 44785000 CPU: 32660.1, 0.00837972/step Wall: 32660.1, 0.00837972/step, 12.1389 hours remaining, 3845.535156 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: 44785000 1861.2365 10408.5865 6809.4137 91.9969 -67686.8205 -547.7359 0.0000 0.0000 21950.8374 -27112.4854 310.1984 -49063.3229 -26943.5450 310.4698 -71.5360 -49.3053 311377.3969 -1.0496 -0.7522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44785000 PRESSURE: 44785500 821.87 254.558 152.857 254.558 152.402 3.96433 152.857 3.96433 -440.701 GPRESSURE: 44785500 809.165 26.2608 216.349 257.997 151.978 -3.44381 140.56 108.678 -361.24 PRESSAVG: 44785500 24.9695 -26.1609 -10.5069 -26.1609 -31.0945 4.47801 -10.5069 4.47801 -0.805847 GPRESSAVG: 44785500 22.8024 -25.9202 -11.0207 -24.1424 -31.2833 4.90136 -10.7872 3.28468 -0.964394 TIMING: 44785500 CPU: 32664.3, 0.00838946/step Wall: 32664.3, 0.00838946/step, 12.1519 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44785500 1854.4708 10189.1979 6830.1341 78.8434 -67582.9151 -602.8829 0.0000 0.0000 22044.3336 -27188.8183 311.5196 -49233.1519 -27007.2067 310.6220 177.8570 199.9674 311389.2752 -2.3103 -3.1484 LDB: ============= START OF LOAD BALANCING ============== 32669.8 LDB: ============== END OF LOAD BALANCING =============== 32669.8 LDB: =============== DONE WITH MIGRATION ================ 32669.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32670.2 LDB: Largest compute 952 load 0.041186 is 13.9% of average load 0.296935 LDB: Average compute 0.010198 is 3.4% of average load 0.296935 LDB: TIME 32670.2 LOAD: AVG 0.296935 MAX 0.31644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32670.2 LOAD: AVG 0.296935 MAX 0.31644 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32670.2 LOAD: AVG 0.296935 MAX 0.312104 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32670.2 LDB: =============== DONE WITH MIGRATION ================ 32670.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44786000 -196.299 -144.577 -137.214 -144.577 75.6644 159.628 -137.214 159.628 69.6893 GPRESSURE: 44786000 -87.3337 -234.564 -83.8584 -144.206 6.63408 242.906 -209.513 72.0207 84.8679 PRESSAVG: 44786000 16.2263 -62.8775 30.9446 -62.8775 -39.5171 -78.5064 30.9446 -78.5064 3.21495 GPRESSAVG: 44786000 17.6774 -62.1267 32.4275 -62.9585 -37.6879 -79.5356 32.9816 -77.9622 1.66206 TIMING: 44786000 CPU: 32668.5, 0.00835511/step Wall: 32668.5, 0.00835511/step, 12.101 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44786000 1860.5700 10504.9138 6821.4582 61.8437 -67573.9957 -678.1913 0.0000 0.0000 21829.9424 -27173.4590 308.4899 -49003.4014 -27002.5435 310.9200 -16.9817 1.3894 311707.4982 -6.6919 -6.1162 PRESSURE: 44786500 248.837 -38.6251 -49.9841 -38.6251 347.16 474.334 -49.9841 474.334 -55.6816 GPRESSURE: 44786500 174.313 -164.277 3.42263 -130.167 340.772 310.625 -0.397849 425.162 92.383 PRESSAVG: 44786500 -16.2483 -6.8803 -1.36398 -6.8803 8.81242 25.0479 -1.36398 25.0479 3.0295 GPRESSAVG: 44786500 -16.5012 -4.41611 -1.18905 -8.03374 7.03944 22.7713 -2.61337 23.763 3.03019 TIMING: 44786500 CPU: 32672.6, 0.00834693/step Wall: 32672.6, 0.00834693/step, 12.088 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44786500 1804.8848 10376.4191 6758.2275 85.8851 -67483.4388 -697.2131 0.0000 0.0000 21833.5232 -27321.7121 308.5405 -49155.2353 -27148.0693 309.9093 180.1051 202.4893 311569.1740 -1.4688 -2.1438 PRESSURE: 44787000 -428.649 148.564 -328.998 148.564 -450.249 21.8099 -328.998 21.8099 497.714 GPRESSURE: 44787000 -458.805 168.361 -381.146 319.516 -247.723 -42.9593 -154.454 10.1038 344.582 PRESSAVG: 44787000 -9.09657 45.4416 40.7474 45.4416 2.30207 22.2132 40.7474 22.2132 -19.0049 GPRESSAVG: 44787000 -10.7712 45.5153 42.4823 45.347 3.5309 22.6562 42.6056 21.1315 -18.6952 TIMING: 44787000 CPU: 32676.8, 0.00836324/step Wall: 32676.8, 0.00836324/step, 12.1104 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44787000 1845.7005 10390.1384 6821.9664 79.1400 -67796.9513 -647.2815 0.0000 0.0000 21781.8386 -27525.4489 307.8102 -49307.2874 -27366.1158 309.4519 -127.0612 -120.6484 311154.0972 -8.5998 -8.6452 PRESSURE: 44787500 77.8605 165.853 -49.0869 165.853 -66.5119 -18.5689 -49.0869 -18.5689 -325.555 GPRESSURE: 44787500 289.504 224.718 30.6746 75.0114 -61.7583 -69.4898 20.0293 19.5892 -452.349 PRESSAVG: 44787500 72.13 14.4906 55.441 14.4906 -80.0195 -12.2488 55.441 -12.2488 6.00593 GPRESSAVG: 44787500 73.8558 14.0976 55.9727 14.5654 -78.6503 -12.8781 54.9457 -8.51839 4.77281 TIMING: 44787500 CPU: 32681, 0.00840567/step Wall: 32681, 0.00840567/step, 12.1707 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44787500 1863.7121 10511.1134 6754.0741 88.5811 -67977.4922 -473.7654 0.0000 0.0000 21817.2553 -27416.5215 308.3107 -49233.7768 -27252.4438 309.6046 -104.7356 -74.8677 309025.0329 -0.6279 -0.0072 LDB: ============= START OF LOAD BALANCING ============== 32683.2 LDB: ============== END OF LOAD BALANCING =============== 32683.2 LDB: =============== DONE WITH MIGRATION ================ 32683.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32683.6 LDB: Largest compute 952 load 0.039779 is 13.4% of average load 0.297877 LDB: Average compute 0.010266 is 3.4% of average load 0.297877 LDB: TIME 32683.6 LOAD: AVG 0.297877 MAX 0.320996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32683.6 LOAD: AVG 0.297877 MAX 0.320996 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32683.6 LOAD: AVG 0.297877 MAX 0.3141 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32683.6 LDB: =============== DONE WITH MIGRATION ================ 32683.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44788000 160.878 231.425 141.58 231.425 483.686 8.07851 141.58 8.07851 454.511 GPRESSURE: 44788000 136.922 -18.8859 23.7892 311.871 552.604 159.185 223.662 -221.889 426.746 PRESSAVG: 44788000 45.5158 29.3243 0.591132 29.3243 10.4373 12.487 0.591132 12.487 19.9409 GPRESSAVG: 44788000 43.9177 27.2995 1.59556 30.4061 8.93792 15.3805 0.0994918 13.4184 19.3746 TIMING: 44788000 CPU: 32685.2, 0.00838697/step Wall: 32685.2, 0.00838697/step, 12.1425 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44788000 1809.5605 10417.9785 6776.5643 77.1257 -67737.8326 -615.3128 0.0000 0.0000 21708.2562 -27563.6602 306.7703 -49271.9164 -27393.0793 309.1366 366.3580 372.0906 310682.4290 25.2980 24.0767 PRESSURE: 44788500 132.103 188.487 -42.3364 188.487 154.998 -234.623 -42.3364 -234.623 572.105 GPRESSURE: 44788500 165.738 121.269 -117.357 72.075 197.487 -200.407 -101.05 -194.876 502.408 PRESSAVG: 44788500 -9.51397 -18.9469 42.8041 -18.9469 36.4092 7.75764 42.8041 7.75764 -10.6352 GPRESSAVG: 44788500 -9.27085 -18.3534 43.0732 -17.3692 37.5888 6.3989 42.7366 7.30154 -10.1267 TIMING: 44788500 CPU: 32689.4, 0.00840009/step Wall: 32689.4, 0.00840009/step, 12.1603 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44788500 1838.7009 10355.5735 6755.5987 73.7889 -67668.8866 -757.5969 0.0000 0.0000 22041.8711 -27360.9505 311.4848 -49402.8215 -27189.2064 309.6558 286.4020 288.5444 310025.2161 5.4200 6.0637 PRESSURE: 44789000 -74.7319 -166.185 -44.3268 -166.185 -668.199 10.3385 -44.3268 10.3385 53.8584 GPRESSURE: 44789000 72.7924 -140.888 17.1765 -96.0119 -600.494 28.0981 -5.77825 -54.5513 -109.828 PRESSAVG: 44789000 -2.44409 -36.528 -0.893913 -36.528 -13.6567 -72.3551 -0.893913 -72.3551 9.04405 GPRESSAVG: 44789000 -1.66666 -35.4632 -0.280562 -35.3151 -15.1571 -72.0106 -1.44786 -71.5646 9.86148 TIMING: 44789000 CPU: 32693.6, 0.00831242/step Wall: 32693.6, 0.00831242/step, 12.0322 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44789000 1901.6210 10365.4195 6785.5483 91.3221 -67744.9280 -553.4388 0.0000 0.0000 22080.4243 -27074.0317 312.0296 -49154.4560 -26902.7727 311.9942 -229.6908 -212.5098 311277.3560 -2.3522 -2.3208 LDB: ============= START OF LOAD BALANCING ============== 32696.6 LDB: ============== END OF LOAD BALANCING =============== 32696.6 LDB: =============== DONE WITH MIGRATION ================ 32696.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32697 LDB: Largest compute 754 load 0.040148 is 13.5% of average load 0.297294 LDB: Average compute 0.010233 is 3.4% of average load 0.297294 LDB: TIME 32697 LOAD: AVG 0.297294 MAX 0.318092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32697 LOAD: AVG 0.297294 MAX 0.318092 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32697 LOAD: AVG 0.297294 MAX 0.313523 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32697 LDB: =============== DONE WITH MIGRATION ================ 32697 Info: useSync: 1 useProxySync: 0 PRESSURE: 44789500 -420.362 -115.375 -82.676 -115.375 -7.2123 -80.7069 -82.676 -80.7069 185.846 GPRESSURE: 44789500 -52.5129 -168.769 44.0908 -125.618 5.99436 -132.211 -72.8715 -54.8783 -88.8023 PRESSAVG: 44789500 -9.84075 -9.15582 87.2657 -9.15582 39.7855 -15.0504 87.2657 -15.0504 1.19264 GPRESSAVG: 44789500 -10.2673 -9.3623 88.3718 -9.77387 41.8585 -15.2679 86.3895 -15.6698 0.424159 TIMING: 44789500 CPU: 32697.7, 0.00835502/step Wall: 32697.7, 0.00835502/step, 12.0927 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44789500 1907.9638 10419.3051 6805.0431 74.3056 -67678.1471 -658.8175 0.0000 0.0000 22156.6783 -26973.6686 313.1072 -49130.3469 -26810.7626 312.2241 -80.5759 -45.1069 310959.7882 10.3791 10.6718 WRITING COORDINATES TO DCD FILE AT STEP 44790000 WRITING COORDINATES TO RESTART FILE AT STEP 44790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44790000 368.164 149.354 284.997 149.354 828.028 26.589 284.997 26.589 -36.8531 GPRESSURE: 44790000 339.428 268.853 383.463 259.556 857.237 186.078 100.693 -173.063 53.0676 PRESSAVG: 44790000 -8.2104 -5.48491 43.1777 -5.48491 51.6017 -45.1509 43.1777 -45.1509 7.37287 GPRESSAVG: 44790000 -6.64813 -5.75489 43.3755 -3.63387 49.7357 -44.9534 44.2538 -45.3035 9.34182 TIMING: 44790000 CPU: 32701.9, 0.00835783/step Wall: 32701.9, 0.00835783/step, 12.0956 hours remaining, 3845.535156 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: 44790000 1892.8586 10400.0842 6776.9626 81.1258 -68061.4577 -433.3010 0.0000 0.0000 22023.1853 -27320.5422 311.2208 -49343.7275 -27148.2868 311.0294 386.4461 416.5775 310358.0373 16.9214 17.4765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44790000 PRESSURE: 44790500 97.2911 -16.9791 301.682 -16.9791 -182.661 -370.818 301.682 -370.818 -697.09 GPRESSURE: 44790500 154.05 124.166 123.767 -156.453 -197.011 -344.608 260.855 -359.038 -735.874 PRESSAVG: 44790500 -53.6433 54.2603 15.4286 54.2603 49.6992 -83.9407 15.4286 -83.9407 16.0835 GPRESSAVG: 44790500 -55.7122 56.9566 15.8038 53.1177 48.5661 -84.0566 14.6916 -84.8921 15.5203 TIMING: 44790500 CPU: 32706.1, 0.00837214/step Wall: 32706.1, 0.00837214/step, 12.1152 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44790500 1920.3277 10427.5561 6791.6358 82.9258 -67972.9660 -548.9916 0.0000 0.0000 21795.4334 -27504.0789 308.0023 -49299.5123 -27344.5425 309.2054 -260.8201 -259.6115 312152.5553 4.0465 2.7914 LDB: ============= START OF LOAD BALANCING ============== 32710 LDB: ============== END OF LOAD BALANCING =============== 32710 LDB: =============== DONE WITH MIGRATION ================ 32710 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32710.3 LDB: Largest compute 952 load 0.039166 is 13.1% of average load 0.298076 LDB: Average compute 0.010216 is 3.4% of average load 0.298076 LDB: TIME 32710.3 LOAD: AVG 0.298076 MAX 0.321249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32710.3 LOAD: AVG 0.298076 MAX 0.321249 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32710.3 LOAD: AVG 0.298076 MAX 0.314297 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32710.3 LDB: =============== DONE WITH MIGRATION ================ 32710.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44791000 -53.1582 -154.561 -60.8329 -154.561 495.858 -273.449 -60.8329 -273.449 334.611 GPRESSURE: 44791000 -99.5872 -90.8564 -115.776 -233.933 524.541 -281.687 -159.797 -273.77 374.008 PRESSAVG: 44791000 52.2229 -25.3394 50.5746 -25.3394 -1.67462 -67.0027 50.5746 -67.0027 -26.4241 GPRESSAVG: 44791000 52.4132 -29.4316 49.7482 -24.56 -1.21136 -67.0615 50.9587 -65.5473 -25.6052 TIMING: 44791000 CPU: 32710.3, 0.00836154/step Wall: 32710.3, 0.00836154/step, 12.0987 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44791000 1905.3146 10381.4863 6881.9059 75.3404 -68178.4394 -443.2396 0.0000 0.0000 22101.3710 -27276.2607 312.3256 -49377.6318 -27105.7542 309.3354 259.1038 266.3208 309311.3025 8.0414 8.5322 PRESSURE: 44791500 -176.009 -3.93155 241.018 -3.93155 -62.3372 257.126 241.018 257.126 14.5601 GPRESSURE: 44791500 -298.494 18.1465 239.359 -89.9943 155.229 23.1526 181.458 164.029 -95.4269 PRESSAVG: 44791500 -26.8928 -26.3334 46.2137 -26.3334 40.9947 -22.2517 46.2137 -22.2517 -6.71771 GPRESSAVG: 44791500 -26.6222 -27.6153 49.0346 -26.9486 41.3723 -21.3109 48.547 -22.5221 -6.42345 TIMING: 44791500 CPU: 32714.5, 0.00836608/step Wall: 32714.5, 0.00836608/step, 12.1041 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44791500 1843.7437 10401.8065 6802.8982 84.6058 -67592.2577 -863.3014 0.0000 0.0000 21945.0850 -27377.4198 310.1171 -49322.5048 -27208.5089 309.7985 -74.5953 -79.5640 309527.8636 2.4614 2.7756 PRESSURE: 44792000 -117.901 -87.6229 -68.186 -87.6229 -111.78 195.426 -68.186 195.426 650.947 GPRESSURE: 44792000 -137.503 29.9354 -35.4989 -189.647 -15.1039 284.148 -182.536 126.293 664.965 PRESSAVG: 44792000 13.2898 -65.382 35.7521 -65.382 27.1636 -26.3836 35.7521 -26.3836 47.8088 GPRESSAVG: 44792000 12.8973 -67.1033 36.6396 -65.0292 28.5599 -26.0802 35.6748 -26.4898 47.9588 TIMING: 44792000 CPU: 32718.7, 0.00840455/step Wall: 32718.7, 0.00840455/step, 12.1586 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44792000 1888.7540 10365.1918 6802.5429 83.3093 -67698.8365 -629.6385 0.0000 0.0000 21756.1527 -27432.5243 307.4472 -49188.6770 -27264.3339 309.2073 140.4221 170.7859 310398.1137 29.4208 29.8053 LDB: ============= START OF LOAD BALANCING ============== 32723.4 LDB: ============== END OF LOAD BALANCING =============== 32723.4 LDB: =============== DONE WITH MIGRATION ================ 32723.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32723.8 LDB: Largest compute 2884 load 0.037690 is 12.7% of average load 0.297158 LDB: Average compute 0.010247 is 3.4% of average load 0.297158 LDB: TIME 32723.8 LOAD: AVG 0.297158 MAX 0.319813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32723.8 LOAD: AVG 0.297158 MAX 0.319813 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32723.8 LOAD: AVG 0.297158 MAX 0.313388 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32723.8 LDB: =============== DONE WITH MIGRATION ================ 32723.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44792500 164.83 -430.203 -273.468 -430.203 460.507 42.9695 -273.468 42.9695 -74.5046 GPRESSURE: 44792500 99.0634 -434.155 -203.182 -244.73 427.134 177.788 -198.792 98.2192 50.2579 PRESSAVG: 44792500 -18.1306 -9.95999 9.6037 -9.95999 -5.02947 -16.8399 9.6037 -16.8399 27.9671 GPRESSAVG: 44792500 -17.5671 -8.88645 8.61391 -8.13302 -4.86626 -16.1205 9.87098 -15.7997 27.6055 TIMING: 44792500 CPU: 32722.9, 0.00840937/step Wall: 32722.9, 0.00840937/step, 12.1644 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44792500 1808.7217 10225.1558 6832.1265 84.3022 -67811.0073 -542.7022 0.0000 0.0000 21924.8462 -27478.5570 309.8311 -49403.4032 -27308.6732 309.4228 183.6108 192.1518 309554.7450 1.6024 1.7241 PRESSURE: 44793000 -158.604 -151.781 210.43 -151.781 -55.779 -100.314 210.43 -100.314 -323.587 GPRESSURE: 44793000 -259.55 -154.694 275.586 -207.102 123.316 -101.536 492.69 -27.1181 -325.008 PRESSAVG: 44793000 30.695 -33.1055 -24.7382 -33.1055 23.6316 -5.92756 -24.7382 -5.92756 25.3397 GPRESSAVG: 44793000 30.4075 -35.075 -24.241 -34.2409 25.6277 -5.82525 -25.8541 -5.78799 26.2054 TIMING: 44793000 CPU: 32727, 0.00833476/step Wall: 32727, 0.00833476/step, 12.0553 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44793000 1917.9093 10361.0491 6820.2514 81.7911 -68143.5844 -447.4358 0.0000 0.0000 21726.1275 -27683.8919 307.0229 -49410.0193 -27515.0629 308.1662 -179.3236 -153.7474 311012.1401 26.5554 27.4135 PRESSURE: 44793500 -398.414 -5.73392 -145.823 -5.73392 -112.675 -94.8639 -145.823 -94.8639 699.588 GPRESSURE: 44793500 -335.238 -45.8111 8.77039 -56.3074 -27.835 -224.963 -242.173 192.154 633.852 PRESSAVG: 44793500 63.4747 -44.3578 -26.329 -44.3578 -45.2605 29.3637 -26.329 29.3637 -17.6381 GPRESSAVG: 44793500 62.6122 -42.9692 -26.8989 -45.192 -46.0785 29.0874 -28.0746 30.1913 -18.8171 TIMING: 44793500 CPU: 32731.2, 0.00836405/step Wall: 32731.2, 0.00836405/step, 12.0965 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44793500 1833.2631 10301.0561 6863.3163 78.8152 -67909.1811 -667.0012 0.0000 0.0000 21761.5678 -27738.1639 307.5237 -49499.7317 -27574.0897 308.5849 62.8331 90.2598 310540.1398 0.1920 -0.7611 LDB: ============= START OF LOAD BALANCING ============== 32736.8 LDB: ============== END OF LOAD BALANCING =============== 32736.8 LDB: =============== DONE WITH MIGRATION ================ 32736.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32737.1 LDB: Largest compute 754 load 0.040609 is 13.6% of average load 0.297774 LDB: Average compute 0.010228 is 3.4% of average load 0.297774 LDB: TIME 32737.1 LOAD: AVG 0.297774 MAX 0.320056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32737.1 LOAD: AVG 0.297774 MAX 0.320056 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32737.1 LOAD: AVG 0.297774 MAX 0.313731 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32737.1 LDB: =============== DONE WITH MIGRATION ================ 32737.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44794000 -108.484 -51.9643 157.928 -51.9643 328.915 206.872 157.928 206.872 -29.4116 GPRESSURE: 44794000 50.6392 14.0903 34.5079 31.3258 292.129 127.712 -18.213 136.304 -95.8033 PRESSAVG: 44794000 -10.5576 37.8696 27.2286 37.8696 -39.2249 -17.2794 27.2286 -17.2794 -13.6542 GPRESSAVG: 44794000 -10.1062 40.5693 26.6297 37.4986 -40.5585 -18.2003 28.541 -17.0361 -13.5377 TIMING: 44794000 CPU: 32735.4, 0.00837543/step Wall: 32735.4, 0.00837543/step, 12.1118 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44794000 1838.6165 10411.2467 6826.4805 93.8476 -67804.4990 -514.0713 0.0000 0.0000 21834.2483 -27314.1306 308.5508 -49148.3789 -27142.5623 307.8166 63.6730 82.3217 310838.3545 -21.1456 -21.4008 PRESSURE: 44794500 -107.187 -390.215 326.739 -390.215 -399.848 77.805 326.739 77.805 -544.92 GPRESSURE: 44794500 -189.519 -356.615 260.003 -243.013 -254.094 15.9168 400.874 37.8602 -528.409 PRESSAVG: 44794500 -1.32132 70.345 -23.1685 70.345 16.8106 -21.9918 -23.1685 -21.9918 -27.1013 GPRESSAVG: 44794500 -3.48005 69.1186 -23.2053 71.2997 19.5736 -22.8708 -24.5338 -22.2775 -26.8039 TIMING: 44794500 CPU: 32739.6, 0.0083233/step Wall: 32739.6, 0.00832329/step, 12.0353 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44794500 1889.0045 10275.8875 6810.8895 82.0049 -67486.9183 -724.9424 0.0000 0.0000 21806.0733 -27348.0012 308.1526 -49154.0745 -27172.5959 308.7869 -350.6517 -324.0075 311779.2277 -3.8707 -3.5701 WRITING COORDINATES TO DCD FILE AT STEP 44795000 WRITING COORDINATES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44795000 -369.624 290.923 76.1013 290.923 156.493 -42.5233 76.1013 -42.5233 501.021 GPRESSURE: 44795000 -306.112 443.009 65.9202 -24.3202 189.549 -177.841 -115.478 295.18 408.27 PRESSAVG: 44795000 -8.60041 9.53154 -30.7668 9.53154 0.439665 -67.5218 -30.7668 -67.5218 -3.68008 GPRESSAVG: 44795000 -9.27105 9.85897 -27.7981 9.53048 1.40301 -67.7408 -31.4393 -62.9156 -2.86382 TIMING: 44795000 CPU: 32743.8, 0.00838639/step Wall: 32743.8, 0.0083864/step, 12.1253 hours remaining, 3845.535156 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: 44795000 1883.0685 10382.9133 6801.6533 79.7350 -67730.1100 -754.5187 0.0000 0.0000 21913.7970 -27423.4616 309.6749 -49337.2586 -27255.2078 309.1499 95.9630 97.2357 309975.2709 -3.9469 -3.5773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44795000 PRESSURE: 44795500 -138.314 77.7933 -340.358 77.7933 271.879 -96.9624 -340.358 -96.9624 -113.139 GPRESSURE: 44795500 -163.074 168.12 -389.468 -123.951 191.115 -4.35891 -494.277 -221.275 79.5096 PRESSAVG: 44795500 74.0983 40.4764 15.505 40.4764 -40.9841 17.5719 15.505 17.5719 -6.09061 GPRESSAVG: 44795500 76.7353 41.4809 14.7074 41.2518 -40.4438 16.7118 16.1985 15.8142 -9.0048 TIMING: 44795500 CPU: 32747.9, 0.0082972/step Wall: 32747.9, 0.0082972/step, 11.9952 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44795500 1894.4502 10309.9601 6887.9968 80.9893 -67678.5863 -738.3336 0.0000 0.0000 22039.1920 -27204.3315 311.4470 -49243.5235 -27036.3766 309.4784 6.8085 35.8501 309780.3047 9.0079 9.0956 LDB: ============= START OF LOAD BALANCING ============== 32750.1 LDB: ============== END OF LOAD BALANCING =============== 32750.1 LDB: =============== DONE WITH MIGRATION ================ 32750.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32750.5 LDB: Largest compute 754 load 0.039639 is 13.3% of average load 0.297644 LDB: Average compute 0.010236 is 3.4% of average load 0.297644 LDB: TIME 32750.5 LOAD: AVG 0.297644 MAX 0.319464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32750.5 LOAD: AVG 0.297644 MAX 0.319464 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32750.5 LOAD: AVG 0.297644 MAX 0.313937 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32750.5 LDB: =============== DONE WITH MIGRATION ================ 32750.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44796000 -255.664 -43.6584 267.236 -43.6584 -89.0485 -45.9012 267.236 -45.9012 -92.5147 GPRESSURE: 44796000 -154.691 37.0966 226.652 -23.2787 -121.324 -205.124 382.44 -41.9918 -78.6908 PRESSAVG: 44796000 -6.88821 0.28371 -0.0110196 0.28371 52.4165 -31.1961 -0.0110196 -31.1961 20.1457 GPRESSAVG: 44796000 -8.22254 -1.96012 -0.848077 -0.335427 50.8161 -30.7671 0.108078 -32.4284 19.5888 TIMING: 44796000 CPU: 32752.1, 0.0083431/step Wall: 32752.1, 0.0083431/step, 12.0604 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44796000 1896.1966 10416.7179 6782.5041 68.2787 -67784.6058 -539.0510 0.0000 0.0000 21808.5019 -27351.4575 308.1870 -49159.9595 -27173.6529 309.9295 -145.7424 -118.2352 311370.6798 21.8913 20.7275 PRESSURE: 44796500 162.795 391.423 -231.859 391.423 116.331 -312.408 -231.859 -312.408 948.856 GPRESSURE: 44796500 153.744 182.168 -160.634 356.627 250.649 -327.149 -240.895 -151.316 902.993 PRESSAVG: 44796500 -33.8267 -4.75334 -43.3357 -4.75334 78.0206 25.9601 -43.3357 25.9601 -3.87566 GPRESSAVG: 44796500 -34.068 -5.17112 -43.1195 -5.67519 76.3522 24.1283 -42.6529 26.1001 -3.46599 TIMING: 44796500 CPU: 32756.2, 0.00832577/step Wall: 32756.2, 0.00832578/step, 12.0342 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44796500 1890.0606 10470.3780 6850.7462 88.5014 -67899.7612 -451.2852 0.0000 0.0000 22074.8199 -26976.5404 311.9504 -49051.3603 -26799.9202 310.4108 409.3271 435.7954 309960.9658 13.4394 12.9394 PRESSURE: 44797000 657.828 4.16084 -202.083 4.16084 399.639 42.8318 -202.083 42.8318 -41.6208 GPRESSURE: 44797000 469.813 3.64518 -304.929 1.49189 602.874 -40.076 -92.2228 13.1437 92.0181 PRESSAVG: 44797000 -35.3899 43.8214 17.4274 43.8214 -14.6867 -29.9982 17.4274 -29.9982 13.3702 GPRESSAVG: 44797000 -36.5576 44.021 15.6149 44.8961 -13.3284 -29.7047 18.7389 -32.797 13.6674 TIMING: 44797000 CPU: 32760.4, 0.00834772/step Wall: 32760.4, 0.00834772/step, 12.0648 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44797000 1876.2540 10366.3055 6758.6349 87.1874 -67666.3416 -544.3176 0.0000 0.0000 22098.5009 -27023.7766 312.2851 -49122.2775 -26845.3627 311.7016 338.6154 388.2349 311347.2698 -12.2354 -12.0729 LDB: ============= START OF LOAD BALANCING ============== 32763.5 LDB: ============== END OF LOAD BALANCING =============== 32763.5 LDB: =============== DONE WITH MIGRATION ================ 32763.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32763.8 LDB: Largest compute 754 load 0.038230 is 12.9% of average load 0.296892 LDB: Average compute 0.010206 is 3.4% of average load 0.296892 LDB: TIME 32763.8 LOAD: AVG 0.296892 MAX 0.324056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32763.8 LOAD: AVG 0.296892 MAX 0.324056 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32763.8 LOAD: AVG 0.296892 MAX 0.312845 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32763.8 LDB: =============== DONE WITH MIGRATION ================ 32763.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44797500 -228.982 -5.84314 133.919 -5.84314 -191.902 -266.425 133.919 -266.425 434.897 GPRESSURE: 44797500 -401.003 -39.0247 -8.18884 92.268 -106.518 -320.466 282.828 18.3596 458.664 PRESSAVG: 44797500 37.976 -23.0177 47.701 -23.0177 -33.4689 -26.7486 47.701 -26.7486 8.56815 GPRESSAVG: 44797500 40.6932 -23.5139 49.447 -20.6698 -33.2957 -27.3976 45.0674 -26.5359 5.87413 TIMING: 44797500 CPU: 32764.6, 0.00836341/step Wall: 32764.6, 0.00836341/step, 12.0863 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44797500 1875.0543 10242.8755 6825.1563 84.5215 -67340.4781 -699.8020 0.0000 0.0000 22101.9727 -26910.6998 312.3341 -49012.6725 -26727.4416 311.0642 4.6712 -16.2856 310745.1502 4.3584 4.4239 PRESSURE: 44798000 -140.167 55.9778 198.354 55.9778 -108.802 -172.503 198.354 -172.503 -88.5428 GPRESSURE: 44798000 10.3603 68.301 122.302 83.7869 -83.2295 -120.379 -50.9977 -127.463 -162.307 PRESSAVG: 44798000 -24.8621 37.1813 44.8052 37.1813 -41.1066 -5.76866 44.8052 -5.76866 -16.4134 GPRESSAVG: 44798000 -24.002 38.003 44.4769 35.707 -42.8757 -7.41393 46.7634 -6.51935 -15.8856 TIMING: 44798000 CPU: 32768.8, 0.00834071/step Wall: 32768.8, 0.00834071/step, 12.0523 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44798000 1872.4943 10265.5996 6863.8890 80.3162 -67537.3929 -646.9676 0.0000 0.0000 22097.6022 -27004.4592 312.2724 -49102.0614 -26833.1785 311.3898 -112.5039 -78.3921 311764.1966 -27.4607 -27.5878 PRESSURE: 44798500 430.05 -193.072 91.6414 -193.072 141.999 -127.384 91.6414 -127.384 46.3347 GPRESSURE: 44798500 464.722 -126.988 119.546 -129.757 29.0205 27.5452 269.395 -235.82 147.128 PRESSAVG: 44798500 -58.6485 43.7236 -12.0147 43.7236 20.5481 -20.5721 -12.0147 -20.5721 7.78205 GPRESSAVG: 44798500 -60.0509 45.8227 -11.2399 45.1702 21.7805 -18.4716 -10.9252 -18.2811 9.34893 TIMING: 44798500 CPU: 32773, 0.0083943/step Wall: 32773, 0.0083943/step, 12.1286 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44798500 1862.1247 10229.3258 6806.9436 87.5034 -67369.5473 -611.4389 0.0000 0.0000 22068.8621 -26926.2266 311.8662 -48995.0887 -26754.3545 309.9062 206.1279 213.6234 311687.4282 -10.1061 -9.6405 LDB: ============= START OF LOAD BALANCING ============== 32776.9 LDB: ============== END OF LOAD BALANCING =============== 32776.9 LDB: =============== DONE WITH MIGRATION ================ 32776.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32777.2 LDB: Largest compute 952 load 0.038495 is 13.0% of average load 0.295328 LDB: Average compute 0.010176 is 3.4% of average load 0.295328 LDB: TIME 32777.2 LOAD: AVG 0.295328 MAX 0.320484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32777.2 LOAD: AVG 0.295328 MAX 0.320484 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32777.2 LOAD: AVG 0.295328 MAX 0.311305 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32777.2 LDB: =============== DONE WITH MIGRATION ================ 32777.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44799000 -34.2713 113.141 86.6611 113.141 -247.804 -46.8634 86.6611 -46.8634 -632.223 GPRESSURE: 44799000 -48.9456 -37.8 100.772 184.359 -317.235 -156.318 -70.9899 63.0272 -527.886 PRESSAVG: 44799000 -20.9097 44.8015 22.8721 44.8015 22.1907 -75.6614 22.8721 -75.6614 -14.4767 GPRESSAVG: 44799000 -21.3379 44.3205 21.5769 44.4814 20.9255 -76.203 23.349 -77.0165 -14.3176 TIMING: 44799000 CPU: 32777.1, 0.00835337/step Wall: 32777.1, 0.00835337/step, 12.0683 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44799000 1859.6844 10351.1350 6795.1533 87.8706 -67360.3275 -806.7731 0.0000 0.0000 21941.1787 -27132.0787 310.0619 -49073.2573 -26956.9879 311.5636 -304.7661 -298.0224 310157.5066 -4.3986 -4.9100 PRESSURE: 44799500 -513.308 1.8112 129.337 1.8112 -104.066 501.449 129.337 501.449 -72.8109 GPRESSURE: 44799500 -424.102 -104.651 127.32 -89.6383 -125.779 513.491 227.373 473.606 -99.3434 PRESSAVG: 44799500 -10.2774 0.353906 25.7581 0.353906 25.4384 -44.4948 25.7581 -44.4948 -1.82049 GPRESSAVG: 44799500 -9.06174 0.705212 24.3141 -0.744471 27.6969 -43.5545 26.1892 -43.1455 -4.57032 TIMING: 44799500 CPU: 32781.3, 0.00837519/step Wall: 32781.3, 0.00837519/step, 12.0987 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44799500 1872.3352 10277.9368 6853.0988 84.6932 -67519.2844 -687.3768 0.0000 0.0000 21977.9408 -27140.6564 310.5814 -49118.5972 -26968.5769 310.5825 -230.0619 -216.4082 311148.8729 4.4468 4.6883 WRITING COORDINATES TO DCD FILE AT STEP 44800000 WRITING COORDINATES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44800000 765.697 410.496 -362.101 410.496 205.845 132.776 -362.101 132.776 -239.676 GPRESSURE: 44800000 688.327 123.862 -414.192 467.03 276.673 227.531 -301.073 -4.69601 -117.703 PRESSAVG: 44800000 17.8604 48.2523 -16.9916 48.2523 -1.72194 -64.0135 -16.9916 -64.0135 -16.2044 GPRESSAVG: 44800000 22.164 46.2879 -18.099 49.835 -0.719619 -65.2218 -16.9163 -63.5538 -16.2746 TIMING: 44800000 CPU: 32785.5, 0.00842778/step Wall: 32785.5, 0.00842778/step, 12.1735 hours remaining, 3845.535156 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: 44800000 1887.7855 10324.7649 6781.4489 67.5301 -67900.6623 -426.8435 0.0000 0.0000 21953.8516 -27312.1249 310.2410 -49265.9765 -27138.1456 310.7212 243.9555 282.4320 310535.8458 -0.0220 1.7233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44800000 LDB: ============= START OF LOAD BALANCING ============== 32790.3 LDB: ============== END OF LOAD BALANCING =============== 32790.3 LDB: =============== DONE WITH MIGRATION ================ 32790.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32790.6 LDB: Largest compute 952 load 0.039423 is 13.2% of average load 0.297767 LDB: Average compute 0.010218 is 3.4% of average load 0.297767 LDB: TIME 32790.6 LOAD: AVG 0.297767 MAX 0.320373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32790.6 LOAD: AVG 0.297767 MAX 0.320373 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32790.6 LOAD: AVG 0.297767 MAX 0.313822 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32790.6 LDB: =============== DONE WITH MIGRATION ================ 32790.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44800500 -335.09 93.8658 -75.0232 93.8658 143.605 -122.101 -75.0232 -122.101 -469.008 GPRESSURE: 44800500 -244.14 82.494 -79.5047 75.2613 106.466 -80.1844 -128.675 -218.998 -527.471 PRESSAVG: 44800500 -11.7938 -3.13028 -4.02588 -3.13028 33.4797 2.0278 -4.02588 2.0278 2.37084 GPRESSAVG: 44800500 -11.4112 -3.55399 -4.15238 -3.40264 33.8708 2.64447 -2.8097 2.50641 4.25511 TIMING: 44800500 CPU: 32789.7, 0.00839254/step Wall: 32789.7, 0.00839254/step, 12.1214 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44800500 1917.8456 10396.0558 6885.5270 82.4902 -67939.4145 -612.1893 0.0000 0.0000 22083.7373 -27185.9479 312.0764 -49269.6852 -27015.9564 310.1373 -220.1645 -221.7150 310256.7218 8.0189 8.9049 PRESSURE: 44801000 27.4667 255.452 281.18 255.452 -36.6321 307.12 281.18 307.12 52.69 GPRESSURE: 44801000 104.912 16.045 334.618 444.942 -59.5965 274.279 227.993 272.519 69.2927 PRESSAVG: 44801000 -10.5007 2.15204 -29.4825 2.15204 30.3135 10.6001 -29.4825 10.6001 5.75155 GPRESSAVG: 44801000 -11.3632 2.71401 -29.0847 2.49676 33.2452 11.6751 -29.5601 9.37225 4.36388 TIMING: 44801000 CPU: 32794, 0.00842015/step Wall: 32794, 0.00842015/step, 12.1601 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44801000 1848.2186 10273.2447 6821.1579 85.0168 -67711.8957 -736.4729 0.0000 0.0000 22018.2289 -27402.5018 311.1507 -49420.7307 -27226.4451 311.5595 14.5082 38.2026 310580.8836 8.5214 8.7486 PRESSURE: 44801500 -69.3858 4.08536 -80.8085 4.08536 135.811 156.632 -80.8085 156.632 64.2115 GPRESSURE: 44801500 -8.50934 -115.479 55.7923 119.088 173.198 194.7 -27.0164 126.49 50.2987 PRESSAVG: 44801500 -42.2713 6.95389 -28.6606 6.95389 44.6012 48.4363 -28.6606 48.4363 -15.514 GPRESSAVG: 44801500 -42.1194 6.34716 -29.3353 6.4059 43.5913 47.7022 -29.4734 51.1242 -16.6223 TIMING: 44801500 CPU: 32798.1, 0.00836935/step Wall: 32798.1, 0.00836935/step, 12.0856 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44801500 1866.7862 10215.0924 6806.1829 80.8059 -67743.8476 -516.0427 0.0000 0.0000 22012.2316 -27278.7913 311.0660 -49291.0228 -27108.0758 309.7834 43.5456 71.6624 311498.6008 -4.3947 -5.0501 LDB: ============= START OF LOAD BALANCING ============== 32803.7 LDB: ============== END OF LOAD BALANCING =============== 32803.7 LDB: =============== DONE WITH MIGRATION ================ 32803.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32804.1 LDB: Largest compute 754 load 0.037595 is 12.7% of average load 0.296950 LDB: Average compute 0.010212 is 3.4% of average load 0.296950 LDB: TIME 32804.1 LOAD: AVG 0.29695 MAX 0.316475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32804.1 LOAD: AVG 0.29695 MAX 0.316475 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32804.1 LOAD: AVG 0.29695 MAX 0.313053 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32804.1 LDB: =============== DONE WITH MIGRATION ================ 32804.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44802000 181.127 152.617 -258.669 152.617 57.5946 -612.797 -258.669 -612.797 -32.1065 GPRESSURE: 44802000 151.253 86.6995 -265.889 214.782 21.0238 -495.394 11.3135 -569.409 106.601 PRESSAVG: 44802000 45.504 36.0512 -18.1614 36.0512 46.8826 -17.157 -18.1614 -17.157 3.90689 GPRESSAVG: 44802000 46.5427 34.9436 -16.836 34.8339 47.1227 -17.727 -19.3414 -18.373 4.49616 TIMING: 44802000 CPU: 32802.3, 0.00841122/step Wall: 32802.3, 0.00841122/step, 12.1449 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44802000 1881.2485 10422.9996 6899.4975 72.1721 -68076.2327 -430.6197 0.0000 0.0000 21935.1751 -27295.7597 309.9770 -49230.9348 -27127.0702 309.4709 68.8717 92.9593 310910.7312 32.0978 32.7205 PRESSURE: 44802500 -304.663 -360.237 316.395 -360.237 489.678 -24.2911 316.395 -24.2911 135.522 GPRESSURE: 44802500 -327.633 -322.48 206.716 -233.37 523.382 53.2153 457.092 -156.07 231.425 PRESSAVG: 44802500 -49.4388 19.3479 21.5378 19.3479 7.35631 21.6142 21.5378 21.6142 -26.7897 GPRESSAVG: 44802500 -49.2164 18.6634 21.8064 19.5711 8.18371 21.6214 23.3796 23.4224 -26.3525 TIMING: 44802500 CPU: 32806.5, 0.00833711/step Wall: 32806.5, 0.00833711/step, 12.0367 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44802500 1846.1102 10266.9744 6887.6718 91.3467 -67863.5438 -557.7641 0.0000 0.0000 21977.9218 -27351.2831 310.5811 -49329.2049 -27175.3880 309.9547 106.8456 142.3912 310966.3422 -22.9574 -22.4618 PRESSURE: 44803000 -313.409 44.5573 -85.7494 44.5573 379.458 323.277 -85.7494 323.277 696.696 GPRESSURE: 44803000 -192.753 -54.4352 46.6595 46.6715 406.771 427.644 31.0912 328.471 603.429 PRESSAVG: 44803000 -128.838 -5.12954 29.549 -5.12954 60.3796 -23.5058 29.549 -23.5058 -20.6819 GPRESSAVG: 44803000 -130.068 -3.92089 30.631 -5.79976 60.379 -24.7913 30.1398 -23.5243 -20.9251 TIMING: 44803000 CPU: 32810.7, 0.00836936/step Wall: 32810.7, 0.00836936/step, 12.0821 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44803000 1847.4630 10351.2157 6842.8451 91.5073 -67779.6822 -595.1999 0.0000 0.0000 21931.7286 -27310.1224 309.9283 -49241.8510 -27139.0474 310.4938 254.2483 272.4822 310138.5854 -29.7135 -30.2047 PRESSURE: 44803500 -650.094 163.073 188.37 163.073 85.6241 -592.259 188.37 -592.259 100.049 GPRESSURE: 44803500 -541.455 120.67 368.311 184.289 154.205 -630.397 133.349 -377.284 -85.321 PRESSAVG: 44803500 -16.8005 15.0575 33.258 15.0575 -3.4061 13.1933 33.258 13.1933 -10.9293 GPRESSAVG: 44803500 -16.7233 18.1603 31.6915 11.8611 -2.64765 14.8426 33.1173 10.1937 -12.3119 TIMING: 44803500 CPU: 32814.9, 0.00836512/step Wall: 32814.9, 0.00836512/step, 12.0748 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44803500 1903.7265 10267.9547 6745.0210 88.7273 -67843.8882 -613.8752 0.0000 0.0000 21931.0488 -27521.2850 309.9187 -49452.3339 -27347.4144 308.9182 -154.8070 -157.5238 309703.1767 -10.3786 -10.5610 LDB: ============= START OF LOAD BALANCING ============== 32817.1 LDB: ============== END OF LOAD BALANCING =============== 32817.1 LDB: =============== DONE WITH MIGRATION ================ 32817.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32817.5 LDB: Largest compute 754 load 0.040715 is 13.7% of average load 0.296952 LDB: Average compute 0.010247 is 3.5% of average load 0.296952 LDB: TIME 32817.5 LOAD: AVG 0.296952 MAX 0.323874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32817.5 LOAD: AVG 0.296952 MAX 0.323874 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32817.5 LOAD: AVG 0.296952 MAX 0.313171 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32817.5 LDB: =============== DONE WITH MIGRATION ================ 32817.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44804000 -703.637 -305.122 -317.046 -305.122 -266.591 -19.0761 -317.046 -19.0761 -537.517 GPRESSURE: 44804000 -518.032 -407.326 -205.867 -174.276 -320.653 23.8319 -206.56 -142.791 -614.672 PRESSAVG: 44804000 -14.9631 -21.9648 64.2538 -21.9648 47.7619 -44.1354 64.2538 -44.1354 28.6751 GPRESSAVG: 44804000 -15.7938 -22.7274 66.4201 -22.7041 48.9041 -42.5157 63.8755 -41.4098 30.5888 TIMING: 44804000 CPU: 32819.1, 0.00841899/step Wall: 32819.1, 0.00841899/step, 12.1514 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44804000 1887.9920 10265.2013 6845.4513 93.4478 -67569.1341 -734.5083 0.0000 0.0000 21926.7476 -27284.8023 309.8579 -49211.5499 -27103.5111 309.4436 -502.5815 -484.4523 311608.4877 20.4913 21.2331 PRESSURE: 44804500 -62.8068 10.0122 -155.879 10.0122 -87.5174 -336.906 -155.879 -336.906 -630.475 GPRESSURE: 44804500 -63.206 -11.9544 -369.219 146.953 88.9508 -283.337 -81.0218 -56.4496 -669.579 PRESSAVG: 44804500 7.36659 27.9096 16.4355 27.9096 54.9665 -10.8256 16.4355 -10.8256 4.12186 GPRESSAVG: 44804500 6.7259 27.8684 16.5141 29.0876 54.6363 -11.6651 14.989 -10.6672 1.64014 TIMING: 44804500 CPU: 32823.3, 0.00839747/step Wall: 32823.3, 0.00839747/step, 12.1192 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44804500 1948.1172 10207.2813 6870.6716 80.7756 -67717.5057 -808.5156 0.0000 0.0000 22086.2877 -27332.8879 312.1125 -49419.1756 -27162.5518 310.5117 -260.2665 -214.6113 309869.2614 22.1516 21.0008 WRITING COORDINATES TO DCD FILE AT STEP 44805000 WRITING COORDINATES TO RESTART FILE AT STEP 44805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44805000 -210.167 18.4322 2.19927 18.4322 -414.291 -431.136 2.19927 -431.136 72.7864 GPRESSURE: 44805000 -121.257 128.011 64.5557 -17.064 -262.931 -229.766 -21.9415 -235.07 -58.4979 PRESSAVG: 44805000 2.16762 40.1686 -48.3178 40.1686 5.12725 -19.2153 -48.3178 -19.2153 -6.79516 GPRESSAVG: 44805000 1.64156 37.2471 -47.6518 40.5161 6.54175 -19.8079 -45.7587 -19.2324 -6.52205 TIMING: 44805000 CPU: 32827.5, 0.00848015/step Wall: 32827.5, 0.00848015/step, 12.2373 hours remaining, 3845.535156 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: 44805000 1866.0600 10372.7700 6835.0592 81.8165 -67593.2593 -768.1692 0.0000 0.0000 21944.6002 -27261.1225 310.1102 -49205.7227 -27089.8877 310.7616 -183.8905 -147.5622 312661.4908 0.1666 0.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44805000 LDB: ============= START OF LOAD BALANCING ============== 32830.6 LDB: ============== END OF LOAD BALANCING =============== 32830.6 LDB: =============== DONE WITH MIGRATION ================ 32830.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32830.9 LDB: Largest compute 952 load 0.039486 is 13.3% of average load 0.297252 LDB: Average compute 0.010209 is 3.4% of average load 0.297252 LDB: TIME 32831 LOAD: AVG 0.297252 MAX 0.322472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32831 LOAD: AVG 0.297252 MAX 0.322472 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32831 LOAD: AVG 0.297252 MAX 0.313545 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32831 LDB: =============== DONE WITH MIGRATION ================ 32831 Info: useSync: 1 useProxySync: 0 PRESSURE: 44805500 52.6786 -137.214 -62.4109 -137.214 -209.756 -117.152 -62.4109 -117.152 105.266 GPRESSURE: 44805500 184.411 -171.831 -16.3251 -252.453 -182.784 -154.489 -180.397 -286.151 -13.2224 PRESSAVG: 44805500 34.2636 28.2001 49.5288 28.2001 14.8764 -43.6549 49.5288 -43.6549 7.92953 GPRESSAVG: 44805500 35.5063 29.2892 50.3451 28.8477 14.137 -44.4054 49.0484 -42.5614 8.4496 TIMING: 44805500 CPU: 32831.8, 0.00844321/step Wall: 32831.8, 0.00844321/step, 12.1829 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44805500 1849.5776 10531.3064 6794.3233 87.8028 -67916.7300 -588.8732 0.0000 0.0000 21761.7767 -27480.8165 307.5267 -49242.5932 -27309.3436 310.1042 -17.2704 -3.8654 310728.0617 19.0232 19.3643 PRESSURE: 44806000 44.0879 175.778 -77.4251 175.778 322.369 193.104 -77.4251 193.104 218.213 GPRESSURE: 44806000 141.916 51.308 -118.01 99.3048 218.803 148.747 -27.174 377.24 262.353 PRESSAVG: 44806000 59.1414 44.3201 -5.08539 44.3201 -10.8644 44.5376 -5.08539 44.5376 3.10518 GPRESSAVG: 44806000 58.4507 45.7625 -5.64616 43.6656 -11.6962 43.8204 -4.80194 42.6938 3.11429 TIMING: 44806000 CPU: 32836, 0.00844141/step Wall: 32836, 0.00844141/step, 12.1791 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44806000 1906.0935 10479.2599 6873.6170 90.1088 -67729.8156 -704.6294 0.0000 0.0000 21950.6216 -27134.7443 310.1953 -49085.3659 -26967.2371 310.6781 194.8902 207.6908 309221.1574 17.1274 16.6229 PRESSURE: 44806500 -1115.15 -113.491 7.10638 -113.491 -274.794 -120.701 7.10638 -120.701 -25.304 GPRESSURE: 44806500 -930.738 -35.8349 128.979 22.2632 -184.556 24.9092 139.764 -184.457 -185.974 PRESSAVG: 44806500 -3.68753 68.5611 70.0644 68.5611 45.081 -1.17478 70.0644 -1.17478 -15.5814 GPRESSAVG: 44806500 -1.95043 68.3439 70.2666 70.2966 43.784 0.958788 69.4572 0.108309 -16.4486 TIMING: 44806500 CPU: 32840.2, 0.0083808/step Wall: 32840.2, 0.0083808/step, 12.0905 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44806500 1937.4114 10440.5167 6881.1156 82.4810 -67586.1263 -814.0474 0.0000 0.0000 22151.2167 -26907.4324 313.0300 -49058.6491 -26747.1932 312.8087 -471.7485 -433.7563 310481.1570 8.6040 8.4617 LDB: ============= START OF LOAD BALANCING ============== 32844.1 LDB: ============== END OF LOAD BALANCING =============== 32844.1 LDB: =============== DONE WITH MIGRATION ================ 32844.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32844.4 LDB: Largest compute 754 load 0.038842 is 13.1% of average load 0.297282 LDB: Average compute 0.010244 is 3.4% of average load 0.297282 LDB: TIME 32844.4 LOAD: AVG 0.297282 MAX 0.322746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32844.4 LOAD: AVG 0.297282 MAX 0.322746 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32844.4 LOAD: AVG 0.297282 MAX 0.313308 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32844.4 LDB: =============== DONE WITH MIGRATION ================ 32844.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44807000 -233.206 -92.1162 -97.2014 -92.1162 178.127 -447.342 -97.2014 -447.342 474.372 GPRESSURE: 44807000 -282.436 -156.908 -201.237 -42.9822 199.439 -388.746 -111.997 -442.022 533.381 PRESSAVG: 44807000 5.9831 45.8628 20.5474 45.8628 7.68196 -45.4606 20.5474 -45.4606 -16.3756 GPRESSAVG: 44807000 4.44949 48.0931 19.8077 44.7386 7.25422 -46.5357 20.5855 -49.4731 -15.3546 TIMING: 44807000 CPU: 32844.3, 0.0083551/step Wall: 32844.3, 0.0083551/step, 12.0522 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44807000 1839.3348 10494.2191 6839.4214 70.1301 -67629.6040 -843.9320 0.0000 0.0000 21897.0412 -27333.3893 309.4381 -49230.4305 -27169.5042 310.4254 139.7644 150.1281 310688.0909 -0.9035 -1.2170 PRESSURE: 44807500 -353.086 487.528 40.8203 487.528 -223.687 305.028 40.8203 305.028 -351.768 GPRESSURE: 44807500 -227.952 359.425 -96.0024 504.28 -301.281 332.955 232.019 265.829 -320.974 PRESSAVG: 44807500 21.9977 82.8041 8.51694 82.8041 -58.5307 -68.8133 8.51694 -68.8133 -15.7515 GPRESSAVG: 44807500 21.9467 82.5401 8.09028 84.2365 -58.3944 -68.5627 10.4534 -70.3838 -17.8024 TIMING: 44807500 CPU: 32848.5, 0.00838296/step Wall: 32848.5, 0.00838296/step, 12.0913 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44807500 1887.8620 10439.5135 6765.9343 74.2071 -67861.3574 -767.0389 0.0000 0.0000 21777.6637 -27683.2157 307.7512 -49460.8794 -27511.8544 309.1335 -309.5136 -283.4025 309882.3765 -17.4282 -18.0833 PRESSURE: 44808000 631.588 162.723 121.609 162.723 473.54 196.137 121.609 196.137 687.558 GPRESSURE: 44808000 594.334 -69.2215 -62.8337 242.355 519.632 77.9331 255.916 448.72 658.699 PRESSAVG: 44808000 -13.344 57.5912 -32.2428 57.5912 -15.0659 8.66233 -32.2428 8.66233 -1.12774 GPRESSAVG: 44808000 -14.2334 56.8449 -31.2582 55.973 -15.733 8.59749 -35.0036 5.13625 -0.692196 TIMING: 44808000 CPU: 32852.7, 0.00836122/step Wall: 32852.7, 0.00836122/step, 12.0587 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44808000 1848.8474 10274.8821 6846.4041 84.8936 -68134.8442 -382.2215 0.0000 0.0000 22113.3316 -27348.7069 312.4947 -49462.0385 -27175.4273 308.7364 597.5618 590.8885 309836.8092 -9.8459 -10.2195 LDB: ============= START OF LOAD BALANCING ============== 32857.4 LDB: ============== END OF LOAD BALANCING =============== 32857.4 LDB: =============== DONE WITH MIGRATION ================ 32857.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32857.8 LDB: Largest compute 754 load 0.039742 is 13.4% of average load 0.296539 LDB: Average compute 0.010211 is 3.4% of average load 0.296539 LDB: TIME 32857.8 LOAD: AVG 0.296539 MAX 0.316439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32857.8 LOAD: AVG 0.296539 MAX 0.316439 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32857.8 LOAD: AVG 0.296539 MAX 0.31238 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32857.8 LDB: =============== DONE WITH MIGRATION ================ 32857.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44808500 -842.932 -262.69 269.65 -262.69 -527.128 174.571 269.65 174.571 -231.854 GPRESSURE: 44808500 -851.232 -293.614 352.526 -139.443 -452.071 206.01 4.16777 25.6553 -225.171 PRESSAVG: 44808500 -67.2051 95.618 12.0773 95.618 58.065 34.1614 12.0773 34.1614 35.7809 GPRESSAVG: 44808500 -66.8665 94.6859 13.7179 95.9407 56.614 35.1665 12.8865 33.5893 36.4801 TIMING: 44808500 CPU: 32856.9, 0.00835378/step Wall: 32856.9, 0.00835378/step, 12.0468 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44808500 1865.6711 10368.3741 6885.5195 77.8777 -67722.0324 -641.4652 0.0000 0.0000 21760.4921 -27405.5633 307.5085 -49166.0553 -27240.6173 310.1231 -533.9713 -509.4917 310312.6649 8.8803 8.7425 PRESSURE: 44809000 -98.6121 6.12666 116.939 6.12666 186.681 325.79 116.939 325.79 292.992 GPRESSURE: 44809000 -69.8665 -7.16687 317.566 -128.547 131.782 342.648 106.953 186.206 392.131 PRESSAVG: 44809000 -22.9684 34.0117 16.8116 34.0117 20.8736 -69.4574 16.8116 -69.4574 24.1591 GPRESSAVG: 44809000 -24.7949 31.6466 16.3893 34.9674 23.4938 -69.4325 18.0802 -68.0004 24.6239 TIMING: 44809000 CPU: 32861.1, 0.00838074/step Wall: 32861.1, 0.00838074/step, 12.0846 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44809000 1859.8462 10305.7949 6816.1405 81.6283 -67804.3685 -504.0001 0.0000 0.0000 21893.8178 -27351.1409 309.3926 -49244.9587 -27180.0475 309.2315 127.0203 151.3491 309490.4646 7.3548 7.7743 PRESSURE: 44809500 -737.053 -34.7523 19.1741 -34.7523 217.138 216.046 19.1741 216.046 326.61 GPRESSURE: 44809500 -577.988 -163.09 30.1386 32.8857 121.903 288.885 11.076 259.541 324.828 PRESSAVG: 44809500 -103.371 111.084 36.4437 111.084 100.703 11.294 36.4437 11.294 24.4043 GPRESSAVG: 44809500 -102.986 111.564 36.5537 110.013 99.9897 10.2811 37.2905 9.44848 25.2336 TIMING: 44809500 CPU: 32865.3, 0.00839465/step Wall: 32865.3, 0.00839465/step, 12.1035 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44809500 1886.5028 10535.4788 6851.9026 82.2371 -67774.7607 -531.4756 0.0000 0.0000 21905.7598 -27044.3552 309.5614 -48950.1150 -26877.9345 311.1917 -64.4352 -43.7523 310220.6904 7.2456 7.4123 LDB: ============= START OF LOAD BALANCING ============== 32870.9 LDB: ============== END OF LOAD BALANCING =============== 32870.9 LDB: =============== DONE WITH MIGRATION ================ 32870.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32871.2 LDB: Largest compute 952 load 0.038962 is 13.1% of average load 0.296866 LDB: Average compute 0.010214 is 3.4% of average load 0.296866 LDB: TIME 32871.2 LOAD: AVG 0.296866 MAX 0.319121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32871.2 LOAD: AVG 0.296866 MAX 0.319121 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32871.2 LOAD: AVG 0.296866 MAX 0.312791 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32871.2 LDB: =============== DONE WITH MIGRATION ================ 32871.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44810000 WRITING COORDINATES TO RESTART FILE AT STEP 44810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44810000 340.525 -5.44119 140.243 -5.44119 466.245 106.821 140.243 106.821 -378.594 GPRESSURE: 44810000 311.257 -59.9328 41.616 -7.6981 506.029 117.182 76.9858 16.4429 -377.426 PRESSAVG: 44810000 -79.2757 28.9065 49.4694 28.9065 26.2816 -30.2565 49.4694 -30.2565 19.4942 GPRESSAVG: 44810000 -80.6058 27.9505 50.6635 30.6265 25.2117 -29.1276 50.8679 -31.528 20.3455 TIMING: 44810000 CPU: 32869.5, 0.00848124/step Wall: 32869.5, 0.00848124/step, 12.2271 hours remaining, 3845.535156 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: 44810000 1906.2891 10429.1491 6816.8810 71.0647 -67799.1579 -608.9966 0.0000 0.0000 22007.2478 -27177.5228 310.9955 -49184.7706 -27003.4863 311.8296 142.7254 146.6201 310078.3601 -11.1666 -11.6829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44810000 PRESSURE: 44810500 311.92 8.14776 212.158 8.14776 73.5539 72.0631 212.158 72.0631 59.3574 GPRESSURE: 44810500 452.489 -21.9503 121.001 -29.1775 143.014 103.796 179.813 165.248 -67.8499 PRESSAVG: 44810500 -21.6964 -4.74452 59.0504 -4.74452 16.9035 20.4875 59.0504 20.4875 -8.12905 GPRESSAVG: 44810500 -21.7167 -4.66308 61.0171 -4.35458 16.3628 20.3038 57.8244 17.9953 -8.77894 TIMING: 44810500 CPU: 32873.7, 0.00837097/step Wall: 32873.7, 0.00837097/step, 12.067 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44810500 1874.0294 10394.9096 6838.8851 94.0178 -67947.6667 -580.3551 0.0000 0.0000 21997.2290 -27328.9510 310.8540 -49326.1799 -27157.9808 310.9659 148.2770 175.8843 310182.5745 -4.3073 -4.7110 PRESSURE: 44811000 372.506 211.782 320.972 211.782 293.888 -242.615 320.972 -242.615 -83.5111 GPRESSURE: 44811000 477.566 26.3618 212.955 76.253 177.289 -136.85 66.3508 -164.912 -106.419 PRESSAVG: 44811000 -16.1788 -22.8707 67.5269 -22.8707 6.91762 1.63803 67.5269 1.63803 -18.45 GPRESSAVG: 44811000 -15.6165 -23.6668 67.625 -24.8135 7.73081 1.5308 68.9789 1.0516 -17.5492 TIMING: 44811000 CPU: 32877.9, 0.00838114/step Wall: 32877.9, 0.00838114/step, 12.0805 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44811000 1870.7969 10389.8218 6868.4500 69.6104 -67789.6698 -633.5029 0.0000 0.0000 21868.4615 -27356.0321 309.0343 -49224.4936 -27180.1258 309.3808 194.2944 182.8121 310751.9782 -9.2371 -8.4783 PRESSURE: 44811500 -525.296 -33.2441 63.9415 -33.2441 239.896 -188.596 63.9415 -188.596 -176.722 GPRESSURE: 44811500 -598.054 22.8974 30.477 92.5291 185.693 -230.601 224.671 0.109973 -75.02 PRESSAVG: 44811500 -34.5652 -13.1162 11.5277 -13.1162 20.0632 54.0337 11.5277 54.0337 11.4506 GPRESSAVG: 44811500 -33.774 -12.6347 11.8425 -14.7805 16.9115 53.1373 12.1533 54.7524 10.1591 TIMING: 44811500 CPU: 32882.1, 0.00841582/step Wall: 32882.1, 0.00841582/step, 12.1293 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44811500 1824.3843 10277.7028 6841.4866 84.6630 -67587.3044 -649.9771 0.0000 0.0000 21885.2355 -27323.8093 309.2713 -49209.0448 -27152.2517 310.2610 -154.0407 -162.4602 312210.4563 -1.0171 -2.2345 LDB: ============= START OF LOAD BALANCING ============== 32884.3 LDB: ============== END OF LOAD BALANCING =============== 32884.3 LDB: =============== DONE WITH MIGRATION ================ 32884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32884.7 LDB: Largest compute 952 load 0.039164 is 13.2% of average load 0.295900 LDB: Average compute 0.010196 is 3.4% of average load 0.295900 LDB: TIME 32884.7 LOAD: AVG 0.2959 MAX 0.321635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32884.7 LOAD: AVG 0.2959 MAX 0.321635 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32884.7 LOAD: AVG 0.2959 MAX 0.311455 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32884.7 LDB: =============== DONE WITH MIGRATION ================ 32884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44812000 626.729 -97.5714 102.741 -97.5714 198.599 -284.059 102.741 -284.059 -388.194 GPRESSURE: 44812000 522.883 -74.4447 158.36 19.3069 336.422 -304.456 94.4025 -342.588 -432.45 PRESSAVG: 44812000 32.0919 25.9572 26.8317 25.9572 36.1753 -30.1826 26.8317 -30.1826 -21.2406 GPRESSAVG: 44812000 30.6545 25.8649 26.6544 24.3822 36.1691 -30.5428 25.4115 -29.348 -20.4434 TIMING: 44812000 CPU: 32886.3, 0.00843655/step Wall: 32886.3, 0.00843655/step, 12.158 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44812000 1895.4313 10306.7687 6857.2630 79.4432 -67832.5457 -572.7653 0.0000 0.0000 21969.9554 -27296.4494 310.4685 -49266.4048 -27126.5326 309.5538 145.7113 142.2850 310988.3900 15.6755 15.4601 PRESSURE: 44812500 -632.896 -161.627 -99.1665 -161.627 217.709 183.771 -99.1665 183.771 -92.5178 GPRESSURE: 44812500 -531.905 12.8489 -86.6973 -149.181 231.099 123.423 -11.5655 224.902 -156.13 PRESSAVG: 44812500 -41.7456 -15.5106 69.8414 -15.5106 -4.9753 -46.3144 69.8414 -46.3144 -9.82378 GPRESSAVG: 44812500 -44.5641 -16.9285 68.4063 -16.7456 -6.37515 -45.8764 69.5031 -44.0689 -9.7188 TIMING: 44812500 CPU: 32890.5, 0.00845316/step Wall: 32890.5, 0.00845316/step, 12.1808 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44812500 1873.0911 10346.5381 6877.6288 70.5672 -67626.5953 -788.8359 0.0000 0.0000 22003.2587 -27244.3472 310.9392 -49247.6059 -27065.4611 309.6208 -169.2349 -152.3118 313126.2116 -18.8482 -20.2194 PRESSURE: 44813000 -698.397 -187.612 -290.495 -187.612 -878.328 -255.493 -290.495 -255.493 -246.848 GPRESSURE: 44813000 -510.453 -46.0928 -267.961 -62.5746 -945.129 -91.3274 -290.619 -317.683 -358.328 PRESSAVG: 44813000 -11.0341 -7.09803 35.0463 -7.09803 16.3618 4.90859 35.0463 4.90859 -1.52569 GPRESSAVG: 44813000 -12.1329 -7.03465 37.3571 -6.13662 16.2429 6.76984 33.2253 7.2938 -2.06089 TIMING: 44813000 CPU: 32894.8, 0.0084343/step Wall: 32894.8, 0.0084343/step, 12.1524 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44813000 1838.3696 10393.9676 6835.2678 73.4676 -67592.9986 -853.5749 0.0000 0.0000 21766.2728 -27539.2281 307.5902 -49305.5010 -27369.8869 309.7181 -607.8578 -604.6367 312629.2729 1.2673 0.6830 LDB: ============= START OF LOAD BALANCING ============== 32897.8 LDB: ============== END OF LOAD BALANCING =============== 32897.8 LDB: =============== DONE WITH MIGRATION ================ 32897.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32898.2 LDB: Largest compute 3186 load 0.039759 is 13.5% of average load 0.295481 LDB: Average compute 0.010195 is 3.5% of average load 0.295481 LDB: TIME 32898.2 LOAD: AVG 0.295481 MAX 0.323925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32898.2 LOAD: AVG 0.295481 MAX 0.323925 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32898.2 LOAD: AVG 0.295481 MAX 0.311383 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32898.2 LDB: =============== DONE WITH MIGRATION ================ 32898.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44813500 432.303 -43.0903 156.6 -43.0903 -78.3886 -499.131 156.6 -499.131 -145.486 GPRESSURE: 44813500 425.825 25.1255 135.663 -56.505 -86.371 -418.127 223.017 -245.928 -51.2454 PRESSAVG: 44813500 18.6502 39.4112 13.4049 39.4112 -17.9982 -0.176292 13.4049 -0.176292 -11.377 GPRESSAVG: 44813500 19.5777 40.8246 14.8067 38.7849 -15.6394 0.221779 14.3808 -1.22821 -10.251 TIMING: 44813500 CPU: 32899, 0.00843281/step Wall: 32899, 0.00843281/step, 12.1491 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44813500 1861.8798 10322.3113 6785.5934 93.5796 -67911.1158 -530.9081 0.0000 0.0000 21858.6422 -27520.0176 308.8955 -49378.6598 -27356.7460 308.2513 69.4760 96.0694 311233.7976 -3.5750 -2.1042 PRESSURE: 44814000 -713.602 -422.519 245.801 -422.519 -90.2555 186.221 245.801 186.221 66.9536 GPRESSURE: 44814000 -513.518 -250.422 192.454 -449.874 -216.543 127.356 91.1497 214.096 20.5137 PRESSAVG: 44814000 -88.1214 3.16458 2.13867 3.16458 -10.1411 -39.6734 2.13867 -39.6734 -4.95287 GPRESSAVG: 44814000 -88.023 3.59628 1.81739 1.53437 -9.13752 -38.2393 0.131393 -42.2385 -4.45602 TIMING: 44814000 CPU: 32903.2, 0.00844611/step Wall: 32903.2, 0.00844611/step, 12.1671 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44814000 1862.3029 10399.7989 6801.6858 82.0421 -67839.7595 -695.7956 0.0000 0.0000 21871.4175 -27518.3079 309.0760 -49389.7254 -27337.4748 308.8446 -245.6347 -236.5159 310880.2684 -34.4051 -33.8722 PRESSURE: 44814500 231.114 83.5936 -54.2796 83.5936 -375.344 -223.285 -54.2796 -223.285 705.526 GPRESSURE: 44814500 329.243 -3.18078 2.75643 -8.56841 -280.1 -242.744 94.9812 44.8463 637.74 PRESSAVG: 44814500 -25.2488 16.3792 30.289 16.3792 -13.0349 -25.7437 30.289 -25.7437 11.2132 GPRESSAVG: 44814500 -25.4393 16.5133 30.1099 19.239 -14.5888 -24.9841 29.5116 -26.0868 10.9729 TIMING: 44814500 CPU: 32907.4, 0.00841846/step Wall: 32907.4, 0.00841846/step, 12.1261 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44814500 1855.7910 10359.2951 6883.0246 88.2907 -67887.6799 -668.5037 0.0000 0.0000 21998.1040 -27371.6783 310.8663 -49369.7823 -27198.2252 308.7968 187.0988 228.9611 310447.0933 -9.0235 -9.6851 LDB: ============= START OF LOAD BALANCING ============== 32911.3 LDB: ============== END OF LOAD BALANCING =============== 32911.3 LDB: =============== DONE WITH MIGRATION ================ 32911.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32911.7 LDB: Largest compute 952 load 0.043361 is 14.6% of average load 0.296440 LDB: Average compute 0.010201 is 3.4% of average load 0.296440 LDB: TIME 32911.7 LOAD: AVG 0.29644 MAX 0.320962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32911.7 LOAD: AVG 0.29644 MAX 0.320962 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32911.7 LOAD: AVG 0.29644 MAX 0.312692 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32911.7 LDB: =============== DONE WITH MIGRATION ================ 32911.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44815000 WRITING COORDINATES TO RESTART FILE AT STEP 44815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44815000 -171.12 127.149 -5.39682 127.149 -555.872 144.798 -5.39682 144.798 88.5567 GPRESSURE: 44815000 -109.189 290.816 -51.3258 197.227 -659.868 242.677 34.7783 99.9955 114.345 PRESSAVG: 44815000 117.763 -9.16896 -32.5054 -9.16896 -65.7073 -40.8211 -32.5054 -40.8211 -4.53314 GPRESSAVG: 44815000 115.939 -8.03704 -33.8561 -11.6193 -66.7115 -41.7999 -30.6038 -40.3508 -2.87624 TIMING: 44815000 CPU: 32911.6, 0.00842654/step Wall: 32911.6, 0.00842654/step, 12.1366 hours remaining, 3845.535156 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: 44815000 1902.0762 10265.4368 6863.3665 85.2348 -67830.5005 -683.6601 0.0000 0.0000 22026.9960 -27371.0502 311.2746 -49398.0463 -27201.9082 310.4245 -212.8118 -218.2372 310702.0638 15.8409 15.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44815000 PRESSURE: 44815500 -384.497 -177.53 197.082 -177.53 111.89 -52.5899 197.082 -52.5899 -985.028 GPRESSURE: 44815500 -400.89 -107.509 246.611 -127.207 173.504 -18.5765 97.7838 -117.716 -1001.26 PRESSAVG: 44815500 12.2201 0.445556 -36.4137 0.445556 46.6338 23.7385 -36.4137 23.7385 -6.06407 GPRESSAVG: 44815500 10.542 1.44842 -36.1162 0.608766 47.7768 26.0937 -38.665 25.9128 -6.39199 TIMING: 44815500 CPU: 32915.8, 0.00844084/step Wall: 32915.8, 0.00844084/step, 12.156 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44815500 1907.7116 10394.4909 6786.9063 89.0336 -67503.2793 -739.1823 0.0000 0.0000 21935.8433 -27128.4758 309.9865 -49064.3191 -26968.9386 310.1843 -419.2120 -409.5490 312428.0188 17.5966 17.3089 PRESSURE: 44816000 -138.844 -35.5236 -364.358 -35.5236 -126.861 109.262 -364.358 109.262 -435.166 GPRESSURE: 44816000 108.929 35.0022 -385.669 -108.53 -312.093 -59.1966 -225.077 89.3193 -362.643 PRESSAVG: 44816000 15.5726 23.266 -33.319 23.266 0.567599 36.4622 -33.319 36.4622 -36.9222 GPRESSAVG: 44816000 14.5458 23.4735 -33.433 21.335 0.805596 37.1056 -30.0965 35.0771 -36.0956 TIMING: 44816000 CPU: 32920, 0.00838259/step Wall: 32920, 0.00838259/step, 12.0709 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44816000 1925.1967 10413.0701 6861.8622 87.4349 -67690.3997 -555.1099 0.0000 0.0000 21964.2145 -26993.7312 310.3874 -48957.9457 -26822.1917 310.9810 -233.6236 -188.6021 312855.7628 -6.9273 -6.9147 LDB: ============= START OF LOAD BALANCING ============== 32924.8 LDB: ============== END OF LOAD BALANCING =============== 32924.8 LDB: =============== DONE WITH MIGRATION ================ 32924.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32925.1 LDB: Largest compute 952 load 0.041249 is 13.9% of average load 0.296106 LDB: Average compute 0.010180 is 3.4% of average load 0.296106 LDB: TIME 32925.1 LOAD: AVG 0.296106 MAX 0.316966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32925.1 LOAD: AVG 0.296106 MAX 0.316966 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32925.1 LOAD: AVG 0.296106 MAX 0.312248 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32925.1 LDB: =============== DONE WITH MIGRATION ================ 32925.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44816500 -177.491 -109.75 -30.1485 -109.75 -834.383 154.857 -30.1485 154.857 368.901 GPRESSURE: 44816500 -200.477 -165.28 -136.079 -143.763 -692.173 5.75944 68.954 254.827 249.844 PRESSAVG: 44816500 12.4317 -6.94449 -21.2139 -6.94449 -33.4858 10.3567 -21.2139 10.3567 -28.7992 GPRESSAVG: 44816500 11.0751 -5.24506 -22.1249 -7.17328 -34.263 8.99855 -20.9767 9.94103 -29.7172 TIMING: 44816500 CPU: 32924.3, 0.0084398/step Wall: 32924.3, 0.0084398/step, 12.1521 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44816500 1964.8280 10375.6459 6888.6855 87.1722 -67952.5542 -528.6097 0.0000 0.0000 22061.8382 -27102.9940 311.7670 -49164.8322 -26923.3875 311.1185 -214.3241 -214.2688 311444.8678 -16.6178 -17.6350 PRESSURE: 44817000 -39.4721 -215.917 446.365 -215.917 129.27 -42.3661 446.365 -42.3661 -433.351 GPRESSURE: 44817000 19.3765 -286.446 533.703 -226.33 106.733 -160.539 396.915 55.1772 -422.933 PRESSAVG: 44817000 -29.8785 -3.31655 0.436202 -3.31655 64.4722 14.3442 0.436202 14.3442 7.07876 GPRESSAVG: 44817000 -27.7518 -4.45699 0.685641 -2.60272 64.4982 11.5695 -1.41271 16.3306 5.53909 TIMING: 44817000 CPU: 32928.5, 0.00841762/step Wall: 32928.5, 0.00841762/step, 12.119 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44817000 1919.0946 10434.8163 6833.1784 83.0451 -67414.8590 -684.4664 0.0000 0.0000 21861.9295 -26967.2615 308.9420 -48829.1911 -26798.4991 311.5048 -114.5180 -98.9412 311648.2809 13.8908 14.0952 PRESSURE: 44817500 142.116 379.5 68.4435 379.5 1.69153 -25.5399 68.4435 -25.5399 364.364 GPRESSURE: 44817500 241.355 536.948 -196.575 155.775 24.4913 -4.67413 -78.7074 -93.9434 270.11 PRESSAVG: 44817500 -95.9079 -19.5977 61.549 -19.5977 100.915 -5.97102 61.549 -5.97102 39.0349 GPRESSAVG: 44817500 -96.0785 -20.0981 61.8575 -19.6762 101.34 -6.01339 63.3745 -4.66028 39.4881 TIMING: 44817500 CPU: 32932.6, 0.00836677/step Wall: 32932.6, 0.00836677/step, 12.0447 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44817500 1904.4464 10397.5973 6809.7143 91.8705 -67925.2121 -411.3113 0.0000 0.0000 22120.3568 -27012.5381 312.5939 -49132.8949 -26840.5570 310.9483 169.3906 178.6520 311943.3248 14.6807 14.9166 LDB: ============= START OF LOAD BALANCING ============== 32938.3 LDB: ============== END OF LOAD BALANCING =============== 32938.3 LDB: =============== DONE WITH MIGRATION ================ 32938.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32938.6 LDB: Largest compute 952 load 0.040687 is 13.7% of average load 0.296545 LDB: Average compute 0.010206 is 3.4% of average load 0.296545 LDB: TIME 32938.6 LOAD: AVG 0.296545 MAX 0.320757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32938.6 LOAD: AVG 0.296545 MAX 0.320757 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32938.6 LOAD: AVG 0.296545 MAX 0.312598 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32938.6 LDB: =============== DONE WITH MIGRATION ================ 32938.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44818000 -417.507 247.847 -241.934 247.847 249.4 147.008 -241.934 147.008 137.528 GPRESSURE: 44818000 -426.239 253.179 -258.333 284.622 198.853 249.327 -47.004 447.661 293.274 PRESSAVG: 44818000 -33.3195 -16.4594 -22.2889 -16.4594 9.98836 65.5419 -22.2889 65.5419 27.382 GPRESSAVG: 44818000 -34.7005 -17.5405 -24.1644 -16.9412 9.90322 64.6369 -22.2013 64.7934 28.0649 TIMING: 44818000 CPU: 32936.9, 0.00845774/step Wall: 32936.9, 0.00845774/step, 12.1745 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44818000 1879.7481 10468.7190 6859.2037 74.7737 -68191.2314 -317.4901 0.0000 0.0000 22212.8692 -27013.4079 313.9013 -49226.2771 -26843.3185 312.1112 -10.1929 21.9626 310727.6763 1.3503 1.0892 PRESSURE: 44818500 -7.27032 154.101 -61.199 154.101 401.533 -183.051 -61.199 -183.051 263.953 GPRESSURE: 44818500 191.623 487.082 -132.328 4.97425 300.553 -196.233 -87.9957 -358.186 189.429 PRESSAVG: 44818500 22.853 5.18579 -84.6619 5.18579 -6.25451 6.32249 -84.6619 6.32249 8.32956 GPRESSAVG: 44818500 24.6246 8.18337 -82.6121 5.03683 -7.11358 7.25213 -89.2826 7.17717 9.01292 TIMING: 44818500 CPU: 32941.1, 0.00839058/step Wall: 32941.1, 0.00839058/step, 12.0766 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44818500 1848.7588 10360.7964 6902.2563 83.4544 -67784.1063 -579.3788 0.0000 0.0000 22131.3585 -27036.8607 312.7494 -49168.2192 -26858.0130 311.8207 219.4055 227.2018 310303.4143 8.3094 8.8413 PRESSURE: 44819000 -364.644 -86.5942 -177.515 -86.5942 -791.003 -445.558 -177.515 -445.558 -1341.1 GPRESSURE: 44819000 -568.938 -31.0386 -285.066 -127.869 -794.839 -371.49 -157.54 -338.753 -1133.7 PRESSAVG: 44819000 14.8346 1.8507 -18.1505 1.8507 18.6226 -38.9027 -18.1505 -38.9027 -20.4685 GPRESSAVG: 44819000 13.7931 -0.648479 -17.9935 0.969807 17.2095 -39.6883 -17.3443 -37.0752 -20.3822 TIMING: 44819000 CPU: 32945.3, 0.00839927/step Wall: 32945.3, 0.00839927/step, 12.0879 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44819000 1940.6132 10409.1628 6858.3617 69.7234 -67404.9374 -987.6222 0.0000 0.0000 21904.3297 -27210.3687 309.5411 -49114.6984 -27035.6550 311.9425 -832.2509 -832.4932 311630.1782 4.3296 3.5401 PRESSURE: 44819500 -106.594 -9.78555 34.7494 -9.78555 -171.025 -426.956 34.7494 -426.956 100.704 GPRESSURE: 44819500 -57.1664 -235.689 -25.5138 -30.9757 -62.6122 -315.426 -63.2861 -443.624 48.123 PRESSAVG: 44819500 -23.8863 18.0111 -5.70912 18.0111 62.6168 -7.71569 -5.70912 -7.71569 -1.47776 GPRESSAVG: 44819500 -22.9671 16.3023 -5.80481 22.4537 63.4074 -7.86435 -4.57668 -7.48612 -0.387575 TIMING: 44819500 CPU: 32949.5, 0.00839448/step Wall: 32949.5, 0.00839448/step, 12.0799 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44819500 1868.2055 10307.1195 6870.1781 90.3793 -68082.4762 -498.3382 0.0000 0.0000 21805.5378 -27639.3943 308.1451 -49444.9321 -27468.8684 309.6317 -58.9717 -23.8852 309253.2541 12.4176 13.3509 LDB: ============= START OF LOAD BALANCING ============== 32951.7 LDB: ============== END OF LOAD BALANCING =============== 32951.7 LDB: =============== DONE WITH MIGRATION ================ 32951.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32952 LDB: Largest compute 952 load 0.040780 is 13.7% of average load 0.297333 LDB: Average compute 0.010244 is 3.4% of average load 0.297333 LDB: TIME 32952 LOAD: AVG 0.297333 MAX 0.323836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32952 LOAD: AVG 0.297333 MAX 0.323836 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32952 LOAD: AVG 0.297333 MAX 0.313623 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32952 LDB: =============== DONE WITH MIGRATION ================ 32952 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44820000 WRITING COORDINATES TO RESTART FILE AT STEP 44820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44820000 327.291 -192.744 -70.6362 -192.744 1019.1 -128.225 -70.6362 -128.225 -15.8032 GPRESSURE: 44820000 396.01 -130.212 18.7056 -213.223 958.038 -59.7255 30.4364 -201.915 67.3778 PRESSAVG: 44820000 23.0782 31.7076 -1.76086 31.7076 24.9698 25.5703 -1.76086 25.5703 13.8085 GPRESSAVG: 44820000 22.4122 31.5839 -1.058 33.3365 24.552 25.9342 1.46885 24.5758 13.3864 TIMING: 44820000 CPU: 32953.7, 0.00840022/step Wall: 32953.7, 0.00840022/step, 12.087 hours remaining, 3845.535156 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: 44820000 1860.6532 10331.6004 6809.1519 82.1125 -67787.2971 -516.5432 0.0000 0.0000 22000.3244 -27219.9979 310.8977 -49220.3223 -27045.6385 309.7973 443.5291 473.8085 310854.6547 20.6188 20.1169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44820000 PRESSURE: 44820500 -428.806 -131.247 -533.786 -131.247 -372.855 -84.9567 -533.786 -84.9567 69.4727 GPRESSURE: 44820500 -402.125 -24.112 -530.998 -81.9628 -320.113 -44.7139 -425.814 -14.061 13.6733 PRESSAVG: 44820500 14.3866 55.4135 -35.2066 55.4135 7.058 27.8695 -35.2066 27.8695 -2.41566 GPRESSAVG: 44820500 15.8333 56.7712 -36.1495 54.1119 6.98584 27.5562 -36.6145 28.4951 -2.64448 TIMING: 44820500 CPU: 32957.9, 0.00839902/step Wall: 32957.9, 0.00839902/step, 12.0841 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44820500 1962.0770 10341.8810 6861.3501 78.7812 -67675.3890 -618.4634 0.0000 0.0000 21937.0862 -27112.6770 310.0040 -49049.7632 -26934.5330 310.6546 -244.0628 -236.1883 311418.5207 6.3430 6.7249 PRESSURE: 44821000 504.068 -33.415 348.926 -33.415 284.747 -151.342 348.926 -151.342 -50.2049 GPRESSURE: 44821000 488.816 -9.31858 340.903 -22.9361 397.642 -83.3546 284.423 -3.31637 -42.6616 PRESSAVG: 44821000 -64.4613 11.9683 2.8518 11.9683 33.8187 -24.6348 2.8518 -24.6348 12.3398 GPRESSAVG: 44821000 -63.3824 11.2923 3.83509 11.1025 34.6721 -26.6108 2.46689 -24.411 11.6249 TIMING: 44821000 CPU: 32962, 0.00832406/step Wall: 32962, 0.00832406/step, 11.9751 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44821000 1876.0137 10380.0796 6857.9804 78.5352 -67813.4944 -559.7933 0.0000 0.0000 22185.5663 -26995.1126 313.5154 -49180.6789 -26819.6645 311.3187 246.2036 281.2654 311084.5657 -6.1009 -5.6951 LDB: ============= START OF LOAD BALANCING ============== 32965.1 LDB: ============== END OF LOAD BALANCING =============== 32965.1 LDB: =============== DONE WITH MIGRATION ================ 32965.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32965.4 LDB: Largest compute 952 load 0.038600 is 13.1% of average load 0.295647 LDB: Average compute 0.010186 is 3.4% of average load 0.295647 LDB: TIME 32965.4 LOAD: AVG 0.295647 MAX 0.314663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32965.4 LOAD: AVG 0.295647 MAX 0.314663 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32965.4 LOAD: AVG 0.295647 MAX 0.310957 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32965.4 LDB: =============== DONE WITH MIGRATION ================ 32965.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44821500 72.1959 195.098 257.233 195.098 -346.376 -133.155 257.233 -133.155 375.706 GPRESSURE: 44821500 126.141 307.675 231.525 284.583 -271.749 -87.478 138.007 -231.822 288.693 PRESSAVG: 44821500 -20.9427 24.1284 44.5486 24.1284 -58.6395 -49.976 44.5486 -49.976 6.24589 GPRESSAVG: 44821500 -19.4419 24.3527 45.0402 25.9731 -58.7331 -48.1922 46.5348 -50.1991 3.85686 TIMING: 44821500 CPU: 32966.2, 0.00835933/step Wall: 32966.2, 0.00835933/step, 12.0247 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44821500 1863.5716 10336.6325 6887.5279 82.4179 -67755.2297 -567.8174 0.0000 0.0000 21906.3423 -27246.5549 309.5696 -49152.8972 -27076.0218 310.2822 33.8419 47.6950 311975.3904 -24.4455 -24.7727 PRESSURE: 44822000 175.696 -243.328 -201.624 -243.328 445.368 586.294 -201.624 586.294 -363.309 GPRESSURE: 44822000 25.8322 -323.521 -258.991 -272.343 605.78 590.616 -368.406 404.239 -303.359 PRESSAVG: 44822000 -29.2763 27.2697 -24.9687 27.2697 30.3338 26.2652 -24.9687 26.2652 -24.2232 GPRESSAVG: 44822000 -29.2176 28.9398 -25.819 27.8939 27.9206 26.7491 -27.7506 25.7579 -22.2649 TIMING: 44822000 CPU: 32970.4, 0.00836809/step Wall: 32970.4, 0.00836809/step, 12.0361 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44822000 1874.9498 10363.0081 6875.4244 82.5057 -67928.9580 -513.8327 0.0000 0.0000 21962.7317 -27284.1711 310.3665 -49246.9028 -27115.9685 310.0980 85.9182 109.4177 309357.5135 -7.7219 -7.8540 PRESSURE: 44822500 -559.854 189.792 -174.499 189.792 -148.395 253.202 -174.499 253.202 -503.198 GPRESSURE: 44822500 -544.807 102.089 -20.3189 170.798 -194.707 268.427 -163.912 78.5717 -443.109 PRESSAVG: 44822500 -0.45875 -9.89368 -21.1083 -9.89368 52.474 -32.6773 -21.1083 -32.6773 2.20942 GPRESSAVG: 44822500 0.52379 -8.71216 -20.4796 -10.2092 51.9804 -31.1848 -20.2137 -32.7184 2.15273 TIMING: 44822500 CPU: 32974.6, 0.00835844/step Wall: 32974.6, 0.00835844/step, 12.0211 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44822500 1850.4600 10226.8700 6806.3667 87.6468 -67740.8232 -693.8988 0.0000 0.0000 21890.7032 -27572.6754 309.3486 -49463.3786 -27398.2610 309.5135 -403.8154 -394.2076 311146.7214 18.0749 18.2190 LDB: ============= START OF LOAD BALANCING ============== 32978.5 LDB: ============== END OF LOAD BALANCING =============== 32978.5 LDB: =============== DONE WITH MIGRATION ================ 32978.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32978.8 LDB: Largest compute 143 load 0.038771 is 13.0% of average load 0.298020 LDB: Average compute 0.010204 is 3.4% of average load 0.298020 LDB: TIME 32978.8 LOAD: AVG 0.29802 MAX 0.322854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32978.8 LOAD: AVG 0.29802 MAX 0.322854 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32978.8 LOAD: AVG 0.29802 MAX 0.313838 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32978.8 LDB: =============== DONE WITH MIGRATION ================ 32978.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44823000 303.436 259.1 91.7083 259.1 113.241 309.14 91.7083 309.14 442.224 GPRESSURE: 44823000 332.847 86.7267 236.175 136.162 206.205 452.33 18.8956 237.892 412.482 PRESSAVG: 44823000 -20.4405 -60.3138 -21.7405 -60.3138 -32.8538 -45.0294 -21.7405 -45.0294 -8.43926 GPRESSAVG: 44823000 -21.1617 -60.8645 -21.2433 -58.9637 -33.372 -44.4487 -20.5873 -46.1113 -6.78839 TIMING: 44823000 CPU: 32978.7, 0.00834959/step Wall: 32978.7, 0.00834959/step, 12.0072 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44823000 1839.4899 10206.0771 6857.3730 90.9395 -68030.3774 -403.4647 0.0000 0.0000 21919.9054 -27520.0573 309.7613 -49439.9627 -27353.0259 308.1517 286.2999 317.1780 310956.0197 -20.5778 -20.4407 PRESSURE: 44823500 -158.448 79.3977 348.462 79.3977 -117.12 -192.955 348.462 -192.955 252.317 GPRESSURE: 44823500 -109.781 62.0397 349.491 163.274 -17.2979 -89.3237 357.911 -63.8811 194.269 PRESSAVG: 44823500 22.4277 26.3241 14.9156 26.3241 -1.73162 4.63158 14.9156 4.63158 -3.21709 GPRESSAVG: 44823500 23.9998 25.6237 15.3176 22.5471 -2.57984 4.48709 13.1588 3.53917 -5.90263 TIMING: 44823500 CPU: 32982.9, 0.00835867/step Wall: 32982.9, 0.00835867/step, 12.0191 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44823500 1836.8869 10367.4150 6880.3829 93.0153 -68017.3973 -496.4899 0.0000 0.0000 22151.9142 -27184.2729 313.0399 -49336.1870 -27005.0659 309.0082 -7.7506 22.3969 310430.3096 5.8263 5.1724 PRESSURE: 44824000 58.5911 -254.68 -104.217 -254.68 80.0251 -85.0331 -104.217 -85.0331 -165.254 GPRESSURE: 44824000 205.024 -272.236 149.367 -234.787 8.67165 11.3606 -181.537 9.56117 -197.27 PRESSAVG: 44824000 32.6852 -21.2566 1.98657 -21.2566 -40.8095 59.2059 1.98657 59.2059 -0.4677 GPRESSAVG: 44824000 30.9359 -20.9082 0.673918 -20.8788 -42.0502 58.8491 3.76984 60.6972 0.0465404 TIMING: 44824000 CPU: 32987.1, 0.0083522/step Wall: 32987.1, 0.0083522/step, 12.0086 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44824000 1902.7718 10254.5419 6875.1021 73.7272 -67990.9189 -474.6768 0.0000 0.0000 21938.8447 -27420.6080 310.0289 -49359.4527 -27247.8067 310.9082 -8.8791 5.4751 311133.8682 -2.8640 -3.6893 LDB: ============= START OF LOAD BALANCING ============== 32991.9 LDB: ============== END OF LOAD BALANCING =============== 32991.9 LDB: =============== DONE WITH MIGRATION ================ 32991.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32992.2 LDB: Largest compute 952 load 0.039928 is 13.5% of average load 0.296332 LDB: Average compute 0.010206 is 3.4% of average load 0.296332 LDB: TIME 32992.2 LOAD: AVG 0.296332 MAX 0.318514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 32992.2 LOAD: AVG 0.296332 MAX 0.318514 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 32992.2 LOAD: AVG 0.296332 MAX 0.312505 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 32992.2 LDB: =============== DONE WITH MIGRATION ================ 32992.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44824500 -77.4158 334.174 -130.045 334.174 -648.076 112.336 -130.045 112.336 183.753 GPRESSURE: 44824500 -139.64 75.4837 -60.4539 319.586 -527.28 200.095 -194.029 85.4735 190.72 PRESSAVG: 44824500 -98.659 12.3849 14.4682 12.3849 97.5383 -30.6823 14.4682 -30.6823 9.39698 GPRESSAVG: 44824500 -100.712 10.7616 11.3103 11.1915 95.4981 -30.1022 14.5837 -31.383 10.38 TIMING: 44824500 CPU: 32991.3, 0.00842415/step Wall: 32991.3, 0.00842415/step, 12.1109 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44824500 1859.8047 10327.0026 6818.1082 85.0097 -67929.8246 -492.3786 0.0000 0.0000 21831.0938 -27501.1841 308.5062 -49332.2780 -27323.8272 309.3057 -180.5797 -158.7331 311487.9570 2.7588 1.7219 WRITING COORDINATES TO DCD FILE AT STEP 44825000 WRITING COORDINATES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44825000 -311.257 -200.25 118.902 -200.25 -60.2745 -49.4411 118.902 -49.4411 -210.28 GPRESSURE: 44825000 -149.805 -149.227 14.9432 -307.174 6.07854 -23.3257 88.9395 -107.726 -391.476 PRESSAVG: 44825000 23.7896 32.87 10.3243 32.87 -69.1163 -23.6407 10.3243 -23.6407 46.955 GPRESSAVG: 44825000 23.3664 31.5543 12.7426 32.8706 -69.4251 -22.6798 9.72048 -23.9246 43.6427 TIMING: 44825000 CPU: 32995.5, 0.00841653/step Wall: 32995.5, 0.00841653/step, 12.0988 hours remaining, 3845.535156 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: 44825000 1829.3478 10409.8964 6828.0822 73.3261 -67841.7555 -587.6290 0.0000 0.0000 21775.6984 -27513.0337 307.7234 -49288.7321 -27341.4011 308.1988 -193.9374 -178.4007 311328.1067 0.5428 -0.8053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44825000 PRESSURE: 44825500 -331.151 -45.6529 501.328 -45.6529 -180.559 157.594 501.328 157.594 208.308 GPRESSURE: 44825500 -175.493 -152.808 374.035 -37.6492 -194.237 102.977 498.941 -4.23945 126.833 PRESSAVG: 44825500 -13.5829 -16.3692 4.67245 -16.3692 37.7265 -34.5607 4.67245 -34.5607 12.5053 GPRESSAVG: 44825500 -13.1173 -15.9134 3.20765 -16.7994 37.0368 -36.4903 4.16886 -31.2939 13.95 TIMING: 44825500 CPU: 32999.7, 0.00844917/step Wall: 32999.7, 0.00844917/step, 12.1445 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44825500 1820.3389 10413.0355 6847.4369 74.7086 -67665.7942 -731.4366 0.0000 0.0000 21903.8719 -27337.8389 309.5347 -49241.7109 -27169.1264 309.1345 -101.1342 -80.9661 310618.0398 12.2163 12.6232 LDB: ============= START OF LOAD BALANCING ============== 33005.4 LDB: ============== END OF LOAD BALANCING =============== 33005.4 LDB: =============== DONE WITH MIGRATION ================ 33005.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33005.7 LDB: Largest compute 952 load 0.039441 is 13.3% of average load 0.297066 LDB: Average compute 0.010198 is 3.4% of average load 0.297066 LDB: TIME 33005.7 LOAD: AVG 0.297066 MAX 0.323633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33005.7 LOAD: AVG 0.297066 MAX 0.323633 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33005.7 LOAD: AVG 0.297066 MAX 0.31311 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33005.7 LDB: =============== DONE WITH MIGRATION ================ 33005.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44826000 -364.044 203.236 -91.8692 203.236 -103.197 -345.643 -91.8692 -345.643 -232.633 GPRESSURE: 44826000 -398.026 353.011 -127.815 321.064 -91.0398 -336.34 -88.9854 -441.699 -189.328 PRESSAVG: 44826000 -52.1952 -49.9112 38.8478 -49.9112 50.4842 36.179 38.8478 36.179 13.4118 GPRESSAVG: 44826000 -54.4022 -49.7426 40.8801 -50.263 51.4029 36.3383 37.2435 37.1031 12.5667 TIMING: 44826000 CPU: 33004, 0.00847153/step Wall: 33004, 0.00847153/step, 12.1755 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44826000 1935.0528 10467.6643 6849.8058 75.3673 -67573.7006 -773.5772 0.0000 0.0000 21895.4874 -27123.9002 309.4162 -49019.3876 -26961.8838 310.1413 -233.2911 -226.1312 311938.2445 3.9003 3.1891 PRESSURE: 44826500 -219.285 253.96 336.37 253.96 53.2794 41.8167 336.37 41.8167 -249.602 GPRESSURE: 44826500 -111.129 164.256 324.366 196.744 -8.41969 -78.3381 255.966 -198.121 -318.673 PRESSAVG: 44826500 -40.7555 -21.345 61.4711 -21.345 89.5473 34.3626 61.4711 34.3626 -42.1875 GPRESSAVG: 44826500 -41.6123 -20.5789 60.8469 -22.901 90.4018 35.5141 60.2338 32.1975 -44.0374 TIMING: 44826500 CPU: 33008.2, 0.00840048/step Wall: 33008.2, 0.00840048/step, 12.0722 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44826500 1869.1281 10405.4318 6828.3165 90.3212 -67779.0249 -629.8062 0.0000 0.0000 22020.9654 -27194.6681 311.1894 -49215.6335 -27029.7009 310.7404 -138.5359 -146.0739 310683.7826 2.2014 1.5840 PRESSURE: 44827000 213.892 -79.1931 -214.228 -79.1931 -464.051 70.7238 -214.228 70.7238 127.055 GPRESSURE: 44827000 182.069 -269.789 -159.597 -3.14172 -446.398 109.341 -261.997 71.9542 138.218 PRESSAVG: 44827000 23.847 -40.5007 8.9825 -40.5007 57.2061 41.3609 8.9825 41.3609 -33.6472 GPRESSAVG: 44827000 23.9613 -40.4982 7.77929 -41.7184 57.3072 40.9107 8.65495 42.3467 -32.6124 TIMING: 44827000 CPU: 33012.4, 0.00841476/step Wall: 33012.4, 0.00841476/step, 12.0915 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44827000 1876.2134 10477.5841 6818.7440 72.7605 -67687.5505 -663.2454 0.0000 0.0000 21867.2077 -27238.2862 309.0166 -49105.4939 -27074.0580 309.9618 -41.0346 -42.0370 311060.2227 15.8020 16.2187 PRESSURE: 44827500 -238.058 194.048 100.099 194.048 96.1937 -210.053 100.099 -210.053 -276.248 GPRESSURE: 44827500 -191.769 149.832 83.0878 238.498 119.169 -109.139 195.381 -388.536 -266.548 PRESSAVG: 44827500 -2.85982 -15.0676 3.4701 -15.0676 26.2791 28.7385 3.4701 28.7385 50.1611 GPRESSAVG: 44827500 0.332514 -18.5353 3.98189 -15.355 25.1739 29.3351 2.92166 28.3865 48.1175 TIMING: 44827500 CPU: 33016.6, 0.0084294/step Wall: 33016.6, 0.0084294/step, 12.1114 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44827500 1841.5389 10455.4523 6867.4365 76.6978 -67431.4657 -907.7192 0.0000 0.0000 21691.2227 -27406.8366 306.5296 -49098.0593 -27237.6204 309.7925 -139.3710 -113.0493 311772.0349 24.5268 24.5413 LDB: ============= START OF LOAD BALANCING ============== 33018.8 LDB: ============== END OF LOAD BALANCING =============== 33018.8 LDB: =============== DONE WITH MIGRATION ================ 33018.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33019.2 LDB: Largest compute 754 load 0.038024 is 12.8% of average load 0.297403 LDB: Average compute 0.010216 is 3.4% of average load 0.297403 LDB: TIME 33019.2 LOAD: AVG 0.297403 MAX 0.318825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33019.2 LOAD: AVG 0.297403 MAX 0.318825 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33019.2 LOAD: AVG 0.297403 MAX 0.313103 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33019.2 LDB: =============== DONE WITH MIGRATION ================ 33019.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44828000 -861.455 -264.847 -249.352 -264.847 -495.944 -19.8293 -249.352 -19.8293 -407.46 GPRESSURE: 44828000 -858.76 -339.753 -137.817 -185.129 -539.798 114.549 -227.711 -31.5237 -383.497 PRESSAVG: 44828000 -22.3107 -70.3217 -29.9874 -70.3217 80.1868 -39.8906 -29.9874 -39.8906 -0.562858 GPRESSAVG: 44828000 -21.9218 -67.8614 -29.3239 -70.4106 81.8615 -39.6841 -29.5057 -38.3168 -0.781388 TIMING: 44828000 CPU: 33020.8, 0.00836767/step Wall: 33020.8, 0.00836767/step, 12.0215 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44828000 1887.7636 10282.6455 6887.7051 82.4145 -67720.6602 -589.1483 0.0000 0.0000 21739.8829 -27429.3967 307.2173 -49169.2797 -27260.7641 309.6518 -588.2861 -594.0186 311300.7982 19.1044 19.7195 PRESSURE: 44828500 30.6702 -389.621 258.371 -389.621 -64.634 118.653 258.371 118.653 77.7176 GPRESSURE: 44828500 184.185 -409.676 257.375 -415.137 -156.063 205.575 290.206 119.229 54.4088 PRESSAVG: 44828500 -36.1494 -19.8219 3.14616 -19.8219 -45.5849 -26.3945 3.14616 -26.3945 3.60886 GPRESSAVG: 44828500 -33.575 -19.793 1.27139 -20.9523 -44.1036 -28.6432 3.17239 -26.5503 1.14054 TIMING: 44828500 CPU: 33025, 0.00835545/step Wall: 33025, 0.00835545/step, 12.0028 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44828500 1899.3608 10405.3490 6894.5671 93.7889 -67738.8784 -716.3905 0.0000 0.0000 21847.1671 -27315.0360 308.7333 -49162.2030 -27143.2641 310.2536 14.5846 27.5106 312119.0014 -26.0418 -25.5127 PRESSURE: 44829000 -153.731 -164.628 -183.777 -164.628 -331.192 184.816 -183.777 184.816 -25.4561 GPRESSURE: 44829000 -147.448 -79.2313 -117.087 -154.632 -248.489 166.677 -343.237 173.076 -14.3936 PRESSAVG: 44829000 -45.4023 10.0262 -2.90365 10.0262 31.7762 -61.4072 -2.90365 -61.4072 41.248 GPRESSAVG: 44829000 -48.3193 9.78704 -2.10414 8.54561 32.7323 -59.8635 -5.3451 -63.5869 41.56 TIMING: 44829000 CPU: 33029.2, 0.00843387/step Wall: 33029.2, 0.00843387/step, 12.1143 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44829000 1875.2309 10345.5623 6837.7244 83.3305 -67609.1700 -634.3233 0.0000 0.0000 21882.0798 -27219.5654 309.2267 -49101.6452 -27058.8445 310.0322 -170.1265 -136.7766 312767.7057 9.2073 8.6577 LDB: ============= START OF LOAD BALANCING ============== 33032.3 LDB: ============== END OF LOAD BALANCING =============== 33032.3 LDB: =============== DONE WITH MIGRATION ================ 33032.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33032.6 LDB: Largest compute 143 load 0.039015 is 13.2% of average load 0.296079 LDB: Average compute 0.010159 is 3.4% of average load 0.296079 LDB: TIME 33032.6 LOAD: AVG 0.296079 MAX 0.318093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33032.6 LOAD: AVG 0.296079 MAX 0.318093 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33032.6 LOAD: AVG 0.296079 MAX 0.311792 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33032.6 LDB: =============== DONE WITH MIGRATION ================ 33032.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44829500 -29.9097 205.928 -181.728 205.928 168.571 332.655 -181.728 332.655 157.917 GPRESSURE: 44829500 96.9497 278.354 -168.939 15.3574 122.911 229.943 -206.137 274.625 135.297 PRESSAVG: 44829500 -42.5877 -8.82335 -4.33249 -8.82335 -22.5555 -34.8242 -4.33249 -34.8242 -15.2781 GPRESSAVG: 44829500 -42.1825 -8.36988 -2.90875 -8.73347 -21.2834 -38.0265 -5.94521 -34.776 -14.303 TIMING: 44829500 CPU: 33033.4, 0.0084348/step Wall: 33033.4, 0.0084348/step, 12.1145 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44829500 1859.2038 10383.3202 6834.2662 79.0591 -67517.4135 -780.0543 0.0000 0.0000 22013.9330 -27127.6855 311.0900 -49141.6185 -26960.8298 310.4070 98.8596 118.3858 312056.2561 -26.8071 -25.9230 WRITING COORDINATES TO DCD FILE AT STEP 44830000 WRITING COORDINATES TO RESTART FILE AT STEP 44830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44830000 190.09 11.3654 17.9374 11.3654 -172.509 308.2 17.9374 308.2 368.384 GPRESSURE: 44830000 114.976 -77.6573 160.075 82.0161 -23.9782 331.887 -338.571 266.967 320.832 PRESSAVG: 44830000 2.00761 -37.8542 -82.9243 -37.8542 -51.1934 -32.2252 -82.9243 -32.2252 28.5988 GPRESSAVG: 44830000 2.94578 -37.1557 -82.6473 -35.7087 -53.4791 -31.9801 -82.5794 -30.9208 28.6949 TIMING: 44830000 CPU: 33037.6, 0.00839084/step Wall: 33037.6, 0.00839084/step, 12.0502 hours remaining, 3845.535156 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: 44830000 1880.4555 10459.3567 6804.5196 78.8874 -67782.7143 -581.4037 0.0000 0.0000 21859.7675 -27281.1314 308.9114 -49140.8989 -27117.4514 310.2462 128.6551 137.2766 312274.9604 -6.8623 -7.2795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44830000 PRESSURE: 44830500 365.173 -128.042 345.658 -128.042 741.888 505.758 345.658 505.758 391.25 GPRESSURE: 44830500 439.451 15.914 485.859 23.8608 711.692 513.261 300.006 473.294 385.835 PRESSAVG: 44830500 -60.709 -127.948 -60.3835 -127.948 38.5337 -19.3581 -60.3835 -19.3581 39.982 GPRESSAVG: 44830500 -57.1749 -130.987 -60.2584 -124.851 36.5124 -19.805 -59.4687 -21.4907 40.1276 TIMING: 44830500 CPU: 33041.8, 0.00841361/step Wall: 33041.8, 0.00841361/step, 12.0817 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44830500 1893.7192 10363.5000 6855.5196 85.1320 -67890.7782 -570.7350 0.0000 0.0000 21997.2308 -27266.4115 310.8540 -49263.6423 -27094.1630 310.0058 499.4369 512.3259 309723.1759 5.9355 6.4883 LDB: ============= START OF LOAD BALANCING ============== 33045.7 LDB: ============== END OF LOAD BALANCING =============== 33045.7 LDB: =============== DONE WITH MIGRATION ================ 33045.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33046 LDB: Largest compute 754 load 0.038978 is 13.1% of average load 0.296838 LDB: Average compute 0.010218 is 3.4% of average load 0.296838 LDB: TIME 33046.1 LOAD: AVG 0.296838 MAX 0.323552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33046.1 LOAD: AVG 0.296838 MAX 0.323552 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33046.1 LOAD: AVG 0.296838 MAX 0.312993 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33046.1 LDB: =============== DONE WITH MIGRATION ================ 33046.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44831000 -364.99 72.178 -331.083 72.178 -34.0242 58.1225 -331.083 58.1225 138.417 GPRESSURE: 44831000 -350.982 -45.2348 -390.276 43.4541 138.29 55.6274 -441.831 44.1244 78.1024 PRESSAVG: 44831000 -8.41444 -50.945 -26.2729 -50.945 47.5942 -38.7627 -26.2729 -38.7627 -9.34449 GPRESSAVG: 44831000 -7.24806 -48.611 -26.3077 -50.6515 47.2946 -36.8808 -27.3886 -35.9339 -10.5159 TIMING: 44831000 CPU: 33046, 0.00837715/step Wall: 33046, 0.00837715/step, 12.0282 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44831000 1877.9891 10376.4314 6834.3779 90.7073 -67754.6443 -676.8728 0.0000 0.0000 22014.5256 -27237.4858 311.0984 -49252.0115 -27066.3305 309.5070 -86.8657 -44.8632 310989.8927 9.9451 9.8435 PRESSURE: 44831500 73.3279 -76.4985 -453.529 -76.4985 132.165 211.135 -453.529 211.135 -180.951 GPRESSURE: 44831500 140.84 -102.736 -362.575 -48.2299 201.474 89.4757 -87.0147 161.388 -302.679 PRESSAVG: 44831500 -32.4856 -48.1817 -49.0341 -48.1817 45.0104 -33.8408 -49.0341 -33.8408 17.3162 GPRESSAVG: 44831500 -34.6949 -49.7371 -47.6942 -49.3945 46.0492 -35.2356 -50.0497 -38.0429 17.6255 TIMING: 44831500 CPU: 33050.2, 0.00834314/step Wall: 33050.2, 0.00834314/step, 11.9782 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44831500 1881.4288 10421.7490 6857.8874 80.8262 -67613.1409 -624.0779 0.0000 0.0000 21869.1262 -27126.2011 309.0437 -48995.3274 -26962.3270 310.3063 8.1805 13.2118 312029.0103 9.9470 9.6599 PRESSURE: 44832000 -402.151 -365.426 115.538 -365.426 -438.331 247.324 115.538 247.324 -252.625 GPRESSURE: 44832000 -348.139 -423.444 100.127 -212.607 -394.347 209.242 189.926 215.911 -229.711 PRESSAVG: 44832000 20.6084 16.0978 106.317 16.0978 28.436 -33.073 106.317 -33.073 -26.7335 GPRESSAVG: 44832000 23.2795 15.2939 104.703 15.0473 28.0067 -33.2493 108.605 -31.4014 -26.572 TIMING: 44832000 CPU: 33054.3, 0.00835764/step Wall: 33054.3, 0.00835764/step, 11.9979 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44832000 1844.4455 10429.6108 6828.2778 74.0379 -67519.0634 -684.0291 0.0000 0.0000 22085.8749 -26940.8457 312.1066 -49026.7206 -26764.3622 311.3630 -364.3689 -324.0656 311853.2692 7.4370 8.2381 LDB: ============= START OF LOAD BALANCING ============== 33059.1 LDB: ============== END OF LOAD BALANCING =============== 33059.1 LDB: =============== DONE WITH MIGRATION ================ 33059.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33059.4 LDB: Largest compute 952 load 0.042328 is 14.3% of average load 0.296135 LDB: Average compute 0.010191 is 3.4% of average load 0.296135 LDB: TIME 33059.4 LOAD: AVG 0.296135 MAX 0.320745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33059.4 LOAD: AVG 0.296135 MAX 0.320745 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33059.4 LOAD: AVG 0.296135 MAX 0.311324 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33059.4 LDB: =============== DONE WITH MIGRATION ================ 33059.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44832500 -678.636 -8.4949 93.075 -8.4949 152.734 -131.265 93.075 -131.265 -17.3334 GPRESSURE: 44832500 -585.009 -131.092 126.583 2.7038 79.3682 -148.216 136.62 54.3771 -23.5337 PRESSAVG: 44832500 -23.697 -29.6104 9.94198 -29.6104 19.4151 -71.0546 9.94198 -71.0546 6.68216 GPRESSAVG: 44832500 -24.1559 -28.4976 7.85682 -28.7381 18.8165 -70.6535 11.2391 -72.9784 8.0653 TIMING: 44832500 CPU: 33058.5, 0.00837111/step Wall: 33058.5, 0.00837111/step, 12.016 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44832500 1803.6178 10351.6480 6856.9658 96.8026 -67379.2494 -827.9466 0.0000 0.0000 22072.3430 -27025.8188 311.9154 -49098.1618 -26845.0768 310.3862 -181.0787 -176.3914 312413.0474 0.8001 0.9086 PRESSURE: 44833000 348.507 315.402 -36.9353 315.402 -224.08 -104.745 -36.9353 -104.745 205.897 GPRESSURE: 44833000 455.685 306.355 -35.8987 297.869 -205.738 -199.261 -223.793 175.694 176.638 PRESSAVG: 44833000 -7.00822 -27.6814 15.889 -27.6814 16.3518 -59.0304 15.889 -59.0304 -1.38409 GPRESSAVG: 44833000 -5.53293 -29.7289 15.8855 -25.589 15.6428 -60.1568 13.6623 -57.2604 -1.54127 TIMING: 44833000 CPU: 33062.7, 0.00835383/step Wall: 33062.7, 0.00835383/step, 11.9901 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44833000 1862.2556 10423.7781 6818.6298 69.9854 -67765.7646 -498.4019 0.0000 0.0000 21901.8009 -27187.7166 309.5054 -49089.5175 -27012.5664 311.0524 110.1078 142.1952 311362.6849 2.6532 2.8562 PRESSURE: 44833500 -603.938 -228.398 -48.0403 -228.398 246.164 -292.146 -48.0403 -292.146 -289.843 GPRESSURE: 44833500 -442.562 -260.613 115.002 -233.583 143.101 -273.776 -243.448 -289.708 -250.681 PRESSAVG: 44833500 -0.0279803 -20.4772 61.1183 -20.4772 45.91 -50.0588 61.1183 -50.0588 -7.44445 GPRESSAVG: 44833500 -1.41521 -19.2131 61.3331 -19.3874 47.9503 -50.0582 60.3687 -51.4008 -6.68224 TIMING: 44833500 CPU: 33066.9, 0.00837596/step Wall: 33066.9, 0.00837595/step, 12.0207 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44833500 1917.8098 10318.5538 6888.2059 82.3541 -67689.8873 -640.9874 0.0000 0.0000 22000.6122 -27123.3389 310.9018 -49123.9511 -26949.1147 310.2840 -215.8724 -183.3807 310928.7292 12.8125 13.2843 LDB: ============= START OF LOAD BALANCING ============== 33072.5 LDB: ============== END OF LOAD BALANCING =============== 33072.5 LDB: =============== DONE WITH MIGRATION ================ 33072.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33072.8 LDB: Largest compute 3203 load 0.040781 is 13.7% of average load 0.297124 LDB: Average compute 0.010172 is 3.4% of average load 0.297124 LDB: TIME 33072.8 LOAD: AVG 0.297124 MAX 0.319146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33072.8 LOAD: AVG 0.297124 MAX 0.319146 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33072.8 LOAD: AVG 0.297124 MAX 0.313376 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33072.8 LDB: =============== DONE WITH MIGRATION ================ 33072.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44834000 -146.852 -26.9618 -222.447 -26.9618 -806.103 -92.5936 -222.447 -92.5936 637.425 GPRESSURE: 44834000 -196.463 19.6494 -288.704 -132.82 -693.209 -248.523 -199.224 -105.763 579.313 PRESSAVG: 44834000 -2.92603 33.7916 30.0085 33.7916 10.8789 -29.1669 30.0085 -29.1669 8.81256 GPRESSAVG: 44834000 -2.17988 33.6534 29.4948 33.3239 8.80145 -29.2621 29.4584 -29.4677 8.26623 TIMING: 44834000 CPU: 33071.1, 0.00842735/step Wall: 33071.1, 0.00842735/step, 12.0932 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44834000 1860.5102 10367.9012 6833.3510 91.9843 -67489.4726 -669.9330 0.0000 0.0000 21844.0018 -27161.6571 308.6886 -49005.6588 -26987.5357 310.6306 -105.1769 -103.4530 311626.9342 5.5885 4.9626 PRESSURE: 44834500 358.547 113.04 89.8818 113.04 -53.6591 27.2926 89.8818 27.2926 -182.855 GPRESSURE: 44834500 422.914 273.121 239.555 178.929 -34.4063 75.7462 -165.78 102.263 -271.714 PRESSAVG: 44834500 -15.014 40.188 10.5884 40.188 7.44008 4.18197 10.5884 4.18197 -20.3501 GPRESSAVG: 44834500 -14.9638 38.6143 11.4978 38.8119 6.53846 5.45843 9.85058 6.59697 -18.9528 TIMING: 44834500 CPU: 33075.2, 0.00827762/step Wall: 33075.2, 0.00827762/step, 11.8772 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44834500 1908.9373 10311.1924 6857.9205 86.5348 -67680.9489 -628.4936 0.0000 0.0000 22124.0940 -27020.7634 312.6467 -49144.8575 -26844.5235 310.8173 40.6775 38.9313 311612.8588 -9.3080 -9.1260 WRITING COORDINATES TO DCD FILE AT STEP 44835000 WRITING COORDINATES TO RESTART FILE AT STEP 44835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44835000 -564.118 -30.6208 98.9343 -30.6208 -356.069 127.254 98.9343 127.254 -469.86 GPRESSURE: 44835000 -417.128 -39.798 90.5529 130.717 -290.736 113.94 222.995 -50.6685 -588.016 PRESSAVG: 44835000 -30.0589 32.8997 69.2859 32.8997 -18.4479 16.1101 69.2859 16.1101 7.01495 GPRESSAVG: 44835000 -30.7067 33.6068 68.8089 33.5216 -18.5576 16.7931 68.7409 12.4681 7.52933 TIMING: 44835000 CPU: 33079.4, 0.0084023/step Wall: 33079.4, 0.0084023/step, 12.055 hours remaining, 3845.535156 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: 44835000 1923.8729 10390.8747 6864.4870 88.9749 -67666.9131 -758.6464 0.0000 0.0000 22036.8306 -27120.5194 311.4136 -49157.3500 -26946.2369 311.2585 -463.3489 -431.9599 311973.2200 -13.8306 -13.9117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44835000 PRESSURE: 44835500 -265.673 323.237 -133.54 323.237 -177.445 286.625 -133.54 286.625 -478.231 GPRESSURE: 44835500 -201.024 201.937 -75.814 162.728 -141.53 266.828 -124.998 173.088 -521.67 PRESSAVG: 44835500 31.77 4.35122 30.3183 4.35122 19.724 -44.7063 30.3183 -44.7063 -11.5121 GPRESSAVG: 44835500 34.2253 3.81089 31.5114 4.87286 18.4682 -46.3426 29.4202 -45.316 -10.7941 TIMING: 44835500 CPU: 33083.6, 0.00839666/step Wall: 33083.6, 0.00839666/step, 12.0457 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44835500 1892.8529 10459.0129 6866.8319 74.0786 -67601.9606 -673.7317 0.0000 0.0000 21789.5690 -27193.3469 307.9194 -48982.9159 -27019.1859 310.9697 -307.1164 -288.0745 310662.1872 13.3273 13.9664 LDB: ============= START OF LOAD BALANCING ============== 33085.9 LDB: ============== END OF LOAD BALANCING =============== 33085.9 LDB: =============== DONE WITH MIGRATION ================ 33085.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33086.2 LDB: Largest compute 1092 load 0.038315 is 12.9% of average load 0.296788 LDB: Average compute 0.010220 is 3.4% of average load 0.296788 LDB: TIME 33086.2 LOAD: AVG 0.296788 MAX 0.323953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33086.2 LOAD: AVG 0.296788 MAX 0.323953 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33086.2 LOAD: AVG 0.296788 MAX 0.31271 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33086.2 LDB: =============== DONE WITH MIGRATION ================ 33086.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44836000 509.136 77.7222 -213.724 77.7222 57.0885 220.929 -213.724 220.929 618.577 GPRESSURE: 44836000 566.162 274.576 -17.3682 109.444 90.591 183.337 -149.224 91.6772 565.82 PRESSAVG: 44836000 -41.6802 34.7498 -0.990217 34.7498 -0.589269 10.9485 -0.990217 10.9485 -4.3077 GPRESSAVG: 44836000 -41.7988 37.8134 0.92724 34.4299 0.518427 11.5789 -2.8134 8.48523 -4.64531 TIMING: 44836000 CPU: 33087.8, 0.00837649/step Wall: 33087.8, 0.00837649/step, 12.0156 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44836000 1883.8521 10339.8114 6799.8622 80.3902 -67881.2435 -475.1121 0.0000 0.0000 22020.9461 -27231.4936 311.1891 -49252.4397 -27068.9076 309.9147 394.9338 407.5243 311588.4927 -15.5257 -15.3086 PRESSURE: 44836500 -323.464 211.194 -204.402 211.194 -307.36 561.359 -204.402 561.359 -457.369 GPRESSURE: 44836500 -342.854 122.449 -342.915 114.59 -390.959 490.379 63.3276 386.294 -311.328 PRESSAVG: 44836500 28.8842 54.8288 2.81657 54.8288 -66.9148 -21.5989 2.81657 -21.5989 23.9395 GPRESSAVG: 44836500 28.1733 51.5061 2.50809 52.1113 -65.1948 -20.1196 0.978042 -21.2574 25.2126 TIMING: 44836500 CPU: 33092, 0.0083375/step Wall: 33092, 0.0083375/step, 11.9585 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44836500 1885.0388 10319.1210 6822.8539 91.4882 -67601.8552 -727.2964 0.0000 0.0000 21825.8204 -27384.8293 308.4317 -49210.6497 -27216.4473 309.3496 -362.7307 -348.3804 311293.8193 -4.6970 -3.9363 PRESSURE: 44837000 -305.825 181.656 -215.885 181.656 -435.745 41.5115 -215.885 41.5115 -654.227 GPRESSURE: 44837000 -355.626 148.111 -156.944 144.909 -313.071 8.85165 -281.729 310.309 -738.797 PRESSAVG: 44837000 12.527 10.5689 -28.7262 10.5689 -72.1768 -90.6283 -28.7262 -90.6283 -5.12029 GPRESSAVG: 44837000 12.7383 11.6911 -29.7996 12.0134 -71.3629 -90.3121 -27.6441 -89.344 -7.68186 TIMING: 44837000 CPU: 33096.2, 0.00839388/step Wall: 33096.2, 0.00839388/step, 12.0382 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44837000 1870.5340 10396.0638 6848.0684 79.5511 -67641.8372 -690.4732 0.0000 0.0000 22065.6568 -27072.4362 311.8209 -49138.0931 -26898.2570 309.9684 -465.2656 -469.1645 311178.7059 -21.5900 -22.1021 LDB: ============= START OF LOAD BALANCING ============== 33099.3 LDB: ============== END OF LOAD BALANCING =============== 33099.3 LDB: =============== DONE WITH MIGRATION ================ 33099.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33099.6 LDB: Largest compute 2937 load 0.038223 is 12.9% of average load 0.296526 LDB: Average compute 0.010201 is 3.4% of average load 0.296526 LDB: TIME 33099.6 LOAD: AVG 0.296526 MAX 0.31686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33099.6 LOAD: AVG 0.296526 MAX 0.31686 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33099.6 LOAD: AVG 0.296526 MAX 0.312497 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33099.6 LDB: =============== DONE WITH MIGRATION ================ 33099.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44837500 -78.6619 -158.072 -2.50228 -158.072 -577.823 179.58 -2.50228 179.58 110.766 GPRESSURE: 44837500 -33.95 -23.3705 39.5444 -173.524 -553.658 70.3096 149.837 190.65 161.096 PRESSAVG: 44837500 1.15228 -17.3383 15.1093 -17.3383 -1.5838 -26.3337 15.1093 -26.3337 14.4965 GPRESSAVG: 44837500 0.23114 -16.519 13.4058 -18.1089 -0.317691 -29.7847 14.8243 -25.648 14.5531 TIMING: 44837500 CPU: 33100.4, 0.00836643/step Wall: 33100.4, 0.00836643/step, 11.9977 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44837500 1864.8188 10337.4683 6837.9162 75.4611 -67688.9845 -606.2597 0.0000 0.0000 22077.0854 -27102.4944 311.9824 -49179.5798 -26926.8112 310.5717 -181.9063 -142.1709 312257.1774 4.6883 4.8222 PRESSURE: 44838000 137.238 -103.666 312.093 -103.666 -188.741 26.2708 312.093 26.2708 -584.073 GPRESSURE: 44838000 212.814 -242.775 131.528 -87.3119 -267.868 264.861 323.506 -188.903 -525.873 PRESSAVG: 44838000 25.4784 15.913 50.7651 15.913 -23.0503 -36.9518 50.7651 -36.9518 12.13 GPRESSAVG: 44838000 25.6625 13.9488 51.6674 18.2268 -24.8323 -35.9531 49.1578 -39.6457 11.5554 TIMING: 44838000 CPU: 33104.6, 0.00834066/step Wall: 33104.6, 0.00834066/step, 11.9596 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44838000 1883.7379 10218.5724 6886.2554 75.5942 -68097.9879 -476.3528 0.0000 0.0000 21983.5189 -27526.6619 310.6602 -49510.1808 -27338.6592 309.8619 -211.8586 -193.6421 312760.1937 4.8527 4.1285 PRESSURE: 44838500 -126.314 21.7261 275.218 21.7261 -134.157 -0.816638 275.218 -0.816638 128.126 GPRESSURE: 44838500 -0.0604901 -1.97342 174.809 -5.15965 -151.558 -119.107 474.513 235.016 16.9299 PRESSAVG: 44838500 15.5182 7.04882 92.8096 7.04882 -36.53 -81.2445 92.8096 -81.2445 -9.21199 GPRESSAVG: 44838500 15.6302 10.0181 92.087 5.73469 -34.2619 -80.8003 96.589 -83.9472 -10.9953 TIMING: 44838500 CPU: 33108.7, 0.00838894/step Wall: 33108.7, 0.00838894/step, 12.0276 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44838500 1923.9802 10467.8624 6849.9652 94.5757 -68067.7719 -500.7647 0.0000 0.0000 21978.0925 -27254.0606 310.5835 -49232.1531 -27087.8582 309.2853 -44.1151 -44.8960 310919.7502 -10.0746 -9.8757 LDB: ============= START OF LOAD BALANCING ============== 33112.7 LDB: ============== END OF LOAD BALANCING =============== 33112.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33112.7 LDB: ============= START OF LOAD BALANCING ============== 33113 LDB: Largest compute 1114 load 0.037738 is 12.7% of average load 0.296261 LDB: Average compute 0.010216 is 3.4% of average load 0.296261 LDB: TIME 33113 LOAD: AVG 0.296261 MAX 0.324399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33113 LOAD: AVG 0.296261 MAX 0.324399 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33113 LOAD: AVG 0.296261 MAX 0.312469 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33113 LDB: =============== DONE WITH MIGRATION ================ 33113 Info: useSync: 1 useProxySync: 0 PRESSURE: 44839000 -140.885 104.274 -77.0985 104.274 -49.1042 61.6298 -77.0985 61.6298 -136.49 GPRESSURE: 44839000 -92.1103 105.029 104.496 -17.8075 11.8534 -9.19459 -24.3775 104.931 -162.144 PRESSAVG: 44839000 -9.3083 16.1197 64.6018 16.1197 -56.2626 -11.6863 64.6018 -11.6863 -28.8157 GPRESSAVG: 44839000 -9.70392 14.0567 64.1487 16.6897 -55.7648 -11.426 64.0172 -11.5418 -28.1991 TIMING: 44839000 CPU: 33113, 0.00841492/step Wall: 33113, 0.00841492/step, 12.0637 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44839000 1886.7092 10325.6470 6848.8665 85.1741 -67798.4155 -566.9810 0.0000 0.0000 21941.9966 -27277.0029 310.0734 -49218.9996 -27098.7814 309.8187 -108.8263 -80.8004 311936.6103 -31.4622 -31.2226 PRESSURE: 44839500 -451.095 191.562 -74.7166 191.562 -242.827 -148.163 -74.7166 -148.163 -456.374 GPRESSURE: 44839500 -365.695 104.486 -102.034 -35.1639 -234.175 -145.185 -53.8276 -103.93 -432.979 PRESSAVG: 44839500 19.3108 -17.6121 7.87296 -17.6121 -32.1015 13.4244 7.87296 13.4244 12.8029 GPRESSAVG: 44839500 21.3379 -16.5823 6.73645 -17.8898 -33.1274 11.5815 7.30564 14.2233 13.7744 TIMING: 44839500 CPU: 33117.1, 0.00834227/step Wall: 33117.1, 0.00834227/step, 11.9584 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44839500 1892.3917 10495.4099 6829.6928 78.3868 -67329.9724 -897.5150 0.0000 0.0000 21976.9082 -26954.6980 310.5668 -48931.6062 -26775.7315 311.8269 -383.4319 -344.2826 310910.0502 0.0040 0.6616 WRITING COORDINATES TO DCD FILE AT STEP 44840000 WRITING COORDINATES TO RESTART FILE AT STEP 44840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44840000 -19.3993 5.82591 -188.685 5.82591 -155.75 -222.262 -188.685 -222.262 -31.9205 GPRESSURE: 44840000 116.011 -397.508 -26.0495 51.5024 -50.7546 -129.414 -353.571 -349.323 -188.343 PRESSAVG: 44840000 -29.3166 36.6128 70.1323 36.6128 50.7182 4.89204 70.1323 4.89204 -25.4825 GPRESSAVG: 44840000 -29.5912 36.007 70.1371 38.1395 53.139 5.31824 69.2688 6.51151 -25.5184 TIMING: 44840000 CPU: 33121.3, 0.00837805/step Wall: 33121.3, 0.00837805/step, 12.0085 hours remaining, 3845.535156 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: 44840000 1882.5586 10392.5921 6860.7007 93.2212 -67931.8645 -582.1189 0.0000 0.0000 21954.9936 -27329.9171 310.2571 -49284.9107 -27156.0458 311.7754 -69.0231 -41.0287 309959.5631 -1.3603 -0.6568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44840000 LDB: ============= START OF LOAD BALANCING ============== 33126 LDB: ============== END OF LOAD BALANCING =============== 33126 LDB: =============== DONE WITH MIGRATION ================ 33126 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33126.4 LDB: Largest compute 952 load 0.041504 is 14.0% of average load 0.296105 LDB: Average compute 0.010191 is 3.4% of average load 0.296105 LDB: TIME 33126.4 LOAD: AVG 0.296105 MAX 0.321648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33126.4 LOAD: AVG 0.296105 MAX 0.321648 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33126.4 LOAD: AVG 0.296105 MAX 0.312296 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33126.4 LDB: =============== DONE WITH MIGRATION ================ 33126.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44840500 -139.497 330.274 -181.707 330.274 -30.717 -296.736 -181.707 -296.736 -238.936 GPRESSURE: 44840500 -213.297 227.229 -137.7 132.95 137.034 -137.134 -231.268 -188.459 -282.561 PRESSAVG: 44840500 -41.1998 -13.4127 65.7483 -13.4127 5.23677 7.89504 65.7483 7.89504 -0.56844 GPRESSAVG: 44840500 -42.6194 -10.0652 65.0617 -14.1267 7.47859 8.69138 66.171 7.62662 0.699981 TIMING: 44840500 CPU: 33125.5, 0.00836242/step Wall: 33125.5, 0.00836242/step, 11.985 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44840500 1856.5565 10406.6313 6872.7708 77.4015 -67483.6768 -822.8045 0.0000 0.0000 21983.6223 -27109.4988 310.6617 -49093.1211 -26953.6587 310.3662 -136.3835 -119.6080 311379.6654 -12.1772 -11.4803 PRESSURE: 44841000 209.058 265.672 -184.953 265.672 -103.227 -72.803 -184.953 -72.803 528.471 GPRESSURE: 44841000 382.971 85.8364 -266.1 195.78 -51.1049 -165.625 12.1853 -143.966 387.738 PRESSAVG: 44841000 -34.7696 -46.2314 22.8913 -46.2314 16.1751 -32.014 22.8913 -32.014 -3.03789 GPRESSAVG: 44841000 -32.4748 -48.6589 21.0946 -45.7902 14.5674 -32.8972 20.1232 -32.2046 -3.82951 TIMING: 44841000 CPU: 33129.7, 0.00842422/step Wall: 33129.7, 0.00842422/step, 12.0724 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44841000 1858.1256 10271.8151 6889.8957 87.1941 -67567.9476 -577.6238 0.0000 0.0000 21881.9668 -27156.5741 309.2251 -49038.5409 -26978.7951 310.1111 211.4338 239.8679 310943.2406 -7.2108 -7.2456 PRESSURE: 44841500 595.181 -94.7851 -36.0948 -94.7851 328.135 405.309 -36.0948 405.309 66.6115 GPRESSURE: 44841500 426.009 92.9489 143.485 149.136 464.419 420.472 -81.001 440.346 170.727 PRESSAVG: 44841500 -64.4951 45.1486 -17.9736 45.1486 45.201 9.0981 -17.9736 9.0981 -1.68132 GPRESSAVG: 44841500 -65.4491 46.2363 -17.931 48.0722 44.7995 8.3229 -16.4157 9.21608 -1.61074 TIMING: 44841500 CPU: 33133.9, 0.00845638/step Wall: 33133.9, 0.00845638/step, 12.1173 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44841500 1853.8387 10289.3010 6868.9081 81.8485 -67607.2360 -499.7014 0.0000 0.0000 21963.3594 -27049.6818 310.3753 -49013.0412 -26880.8504 310.4326 329.9759 353.7185 311729.7673 -6.9918 -7.4201 LDB: ============= START OF LOAD BALANCING ============== 33139.5 LDB: ============== END OF LOAD BALANCING =============== 33139.5 LDB: =============== DONE WITH MIGRATION ================ 33139.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33139.9 LDB: Largest compute 952 load 0.039770 is 13.4% of average load 0.296461 LDB: Average compute 0.010189 is 3.4% of average load 0.296461 LDB: TIME 33139.9 LOAD: AVG 0.296461 MAX 0.319633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33139.9 LOAD: AVG 0.296461 MAX 0.319633 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33139.9 LOAD: AVG 0.296461 MAX 0.312327 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33139.9 LDB: =============== DONE WITH MIGRATION ================ 33139.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44842000 -170.116 -286.49 -240.731 -286.49 -946.089 47.4641 -240.731 47.4641 -190.422 GPRESSURE: 44842000 -196.957 -391.439 -101.871 -80.803 -718.611 -112.296 -96.9803 47.0785 -327.151 PRESSAVG: 44842000 39.6208 -16.1964 -0.994602 -16.1964 -31.4048 -0.97877 -0.994602 -0.97877 7.4215 GPRESSAVG: 44842000 39.0792 -17.4166 -1.45672 -17.3302 -30.2065 -1.23552 -2.09464 2.01518 8.28246 TIMING: 44842000 CPU: 33138.2, 0.008433/step Wall: 33138.2, 0.008433/step, 12.0826 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44842000 1855.3065 10373.7392 6852.5216 83.4140 -67731.5487 -627.5150 0.0000 0.0000 22008.9591 -27185.1233 311.0197 -49194.0824 -27003.4384 311.6730 -435.5423 -414.2396 312066.5677 5.2125 5.7184 PRESSURE: 44842500 73.7083 -73.312 -337.706 -73.312 -161.41 -11.2994 -337.706 -11.2994 -583.77 GPRESSURE: 44842500 154.249 -4.97118 -204.482 -92.5398 -217.871 74.6578 17.9196 80.3025 -506.278 PRESSAVG: 44842500 29.1524 1.06539 7.55061 1.06539 -52.9494 -16.0598 7.55061 -16.0598 -8.09591 GPRESSAVG: 44842500 28.9897 -0.0576866 6.60911 3.75298 -52.8249 -17.0703 9.88607 -16.6871 -7.63094 TIMING: 44842500 CPU: 33142.4, 0.00844912/step Wall: 33142.4, 0.00844912/step, 12.1045 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44842500 1862.3785 10403.7072 6922.4681 73.0622 -67678.1509 -667.4957 0.0000 0.0000 21910.5857 -27173.4450 309.6295 -49084.0307 -27013.2303 310.8544 -223.8239 -189.9665 310458.8619 -10.6310 -10.4887 PRESSURE: 44843000 581.455 246.683 -208.89 246.683 390.787 333.382 -208.89 333.382 425.142 GPRESSURE: 44843000 816.743 265.781 -164.677 300.956 249.828 423.165 -118.534 302.492 407.433 PRESSAVG: 44843000 -38.8566 9.38875 42.1703 9.38875 63.7693 12.6238 42.1703 12.6238 -7.5283 GPRESSAVG: 44843000 -38.6701 8.61043 42.4346 8.48468 63.402 13.26 41.0313 12.306 -6.75742 TIMING: 44843000 CPU: 33146.6, 0.00845176/step Wall: 33146.6, 0.00845176/step, 12.1071 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44843000 1798.6376 10355.5433 6823.9931 95.0240 -67979.3254 -353.6626 0.0000 0.0000 22079.0186 -27180.7714 312.0098 -49259.7900 -27001.9685 310.9103 465.7947 491.3348 310444.9634 5.7948 5.9915 PRESSURE: 44843500 -902.621 126.377 -379.841 126.377 -905.373 208.731 -379.841 208.731 -394.669 GPRESSURE: 44843500 -839.651 -78.3181 -193.798 290.235 -979.194 102.48 -427.777 93.6861 -340.276 PRESSAVG: 44843500 55.1592 53.161 0.59949 53.161 9.02902 16.1791 0.59949 16.1791 -2.79298 GPRESSAVG: 44843500 54.6082 51.946 -0.716759 50.3957 9.36377 15.1041 1.75435 17.3899 -2.27017 TIMING: 44843500 CPU: 33150.9, 0.0085418/step Wall: 33150.9, 0.0085418/step, 12.2349 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44843500 1908.0528 10401.0605 6847.3867 84.8050 -67591.4980 -701.8373 0.0000 0.0000 22007.6422 -27044.3881 311.0011 -49052.0303 -26869.1983 310.8018 -734.2211 -719.7071 311336.5968 20.4651 20.5673 LDB: ============= START OF LOAD BALANCING ============== 33153.1 LDB: ============== END OF LOAD BALANCING =============== 33153.1 LDB: =============== DONE WITH MIGRATION ================ 33153.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33153.4 LDB: Largest compute 952 load 0.039400 is 13.3% of average load 0.295227 LDB: Average compute 0.010188 is 3.5% of average load 0.295227 LDB: TIME 33153.4 LOAD: AVG 0.295227 MAX 0.320743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33153.4 LOAD: AVG 0.295227 MAX 0.320743 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33153.5 LOAD: AVG 0.295227 MAX 0.311375 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33153.5 LDB: =============== DONE WITH MIGRATION ================ 33153.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44844000 -34.3225 197.243 -219.2 197.243 -27.9325 273.127 -219.2 273.127 33.0387 GPRESSURE: 44844000 -188.061 131.885 -280.643 191.491 144.266 277.696 -403.368 397.52 31.754 PRESSAVG: 44844000 -16.2597 18.3886 60.9198 18.3886 1.4771 52.4211 60.9198 52.4211 -20.6355 GPRESSAVG: 44844000 -16.4041 19.3767 61.0576 18.0821 4.19265 52.3962 58.784 52.6286 -22.6632 TIMING: 44844000 CPU: 33155.1, 0.00851761/step Wall: 33155.1, 0.00851761/step, 12.1991 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44844000 1895.2460 10282.1916 6871.4290 83.7214 -67593.9482 -806.4983 0.0000 0.0000 21864.1576 -27403.7008 308.9735 -49267.8584 -27231.9474 309.9450 -9.7388 -4.0137 309686.5682 -11.8061 -11.6249 PRESSURE: 44844500 -405.049 369.106 -117.694 369.106 -367.988 232.231 -117.694 232.231 -141.513 GPRESSURE: 44844500 -361.803 540.616 -31.195 240.751 -313.981 77.2537 83.0831 273.835 -133.734 PRESSAVG: 44844500 -12.0584 78.5422 -21.4524 78.5422 7.7889 121.833 -21.4524 121.833 -9.1435 GPRESSAVG: 44844500 -12.0961 79.6663 -19.7246 79.7458 8.26566 124.43 -19.7391 121.248 -8.98914 TIMING: 44844500 CPU: 33159.4, 0.00848384/step Wall: 33159.4, 0.00848384/step, 12.1496 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44844500 1767.6405 10399.1287 6769.4193 80.2137 -67698.1312 -799.0169 0.0000 0.0000 22204.1946 -27276.5513 313.7787 -49480.7459 -27100.4498 309.2396 -304.8499 -269.8392 309605.6796 -4.4710 -4.2732 WRITING COORDINATES TO DCD FILE AT STEP 44845000 WRITING COORDINATES TO RESTART FILE AT STEP 44845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44845000 -396.171 291.028 145.559 291.028 -490.18 -186.487 145.559 -186.487 -393.146 GPRESSURE: 44845000 -235.956 197.732 278.758 300.104 -574.633 -70.6665 316.166 -242.359 -440.698 PRESSAVG: 44845000 -29.4988 12.8865 2.94053 12.8865 74.7833 50.5954 2.94053 50.5954 32.009 GPRESSAVG: 44845000 -29.6101 12.2318 2.40429 13.3006 73.5416 48.0571 4.24507 49.2631 31.1034 TIMING: 44845000 CPU: 33163.7, 0.00858331/step Wall: 33163.7, 0.00858331/step, 12.2908 hours remaining, 3845.535156 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: 44845000 1890.9789 10404.4184 6880.2991 79.3372 -67645.3784 -780.6006 0.0000 0.0000 22009.0909 -27161.8546 311.0216 -49170.9454 -26991.6716 311.9634 -426.4988 -417.0953 311052.7684 25.7645 25.0116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44845000 LDB: ============= START OF LOAD BALANCING ============== 33166.7 LDB: ============== END OF LOAD BALANCING =============== 33166.7 LDB: =============== DONE WITH MIGRATION ================ 33166.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33167.1 LDB: Largest compute 3190 load 0.038751 is 13.1% of average load 0.295895 LDB: Average compute 0.010143 is 3.4% of average load 0.295895 LDB: TIME 33167.1 LOAD: AVG 0.295895 MAX 0.31545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33167.1 LOAD: AVG 0.295895 MAX 0.31545 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33167.1 LOAD: AVG 0.295895 MAX 0.311981 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33167.1 LDB: =============== DONE WITH MIGRATION ================ 33167.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44845500 196.845 16.8644 -295.453 16.8644 -762.08 282.345 -295.453 282.345 -301.011 GPRESSURE: 44845500 94.5533 186.757 -217.271 84.0453 -597.092 259.577 -169.968 109.729 -252.029 PRESSAVG: 44845500 -24.0123 29.3367 8.92317 29.3367 32.8046 -27.3633 8.92317 -27.3633 14.4868 GPRESSAVG: 44845500 -24.9409 30.6864 9.99004 29.5677 30.81 -25.5296 10.6746 -27.1712 13.2818 TIMING: 44845500 CPU: 33167.9, 0.00843242/step Wall: 33167.9, 0.00843242/step, 12.0736 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44845500 1849.7073 10353.4833 6764.7181 93.5268 -67637.7437 -673.6979 0.0000 0.0000 22056.4723 -27193.5338 311.6911 -49250.0061 -27021.6763 310.1088 -288.7489 -251.5226 311000.2302 7.7597 6.3836 PRESSURE: 44846000 62.6888 -306.592 -256.795 -306.592 -365.729 -158.847 -256.795 -158.847 -659.354 GPRESSURE: 44846000 -44.5685 -366.593 -345.967 -360.009 -106.772 -63.4577 -279.267 -334.96 -745.874 PRESSAVG: 44846000 -91.7209 -13.0388 -76.6899 -13.0388 83.7634 12.2004 -76.6899 12.2004 -18.5429 GPRESSAVG: 44846000 -92.068 -13.3313 -77.7767 -14.1205 85.4045 11.7968 -77.3301 10.7237 -18.5783 TIMING: 44846000 CPU: 33172.1, 0.00841463/step Wall: 33172.1, 0.00841463/step, 12.0469 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44846000 1934.0840 10422.0647 6797.0163 81.2148 -67632.9567 -790.4069 0.0000 0.0000 22018.0355 -27170.9483 311.1480 -49188.9839 -27003.5160 310.5053 -320.7983 -299.0713 310809.6746 -8.8335 -8.4139 PRESSURE: 44846500 -0.416271 34.9623 -7.1516 34.9623 -32.1262 -195.676 -7.1516 -195.676 -1022.74 GPRESSURE: 44846500 -108.427 278.161 -119.148 92.0294 65.8888 5.71799 96.0211 -104.823 -937.032 PRESSAVG: 44846500 -19.2564 -37.8067 -40.5784 -37.8067 -8.72455 -9.0318 -40.5784 -9.0318 30.179 GPRESSAVG: 44846500 -16.8288 -37.7153 -40.3437 -36.9625 -6.90878 -10.0474 -41.873 -8.69327 28.7505 TIMING: 44846500 CPU: 33176.3, 0.00838717/step Wall: 33176.3, 0.00838717/step, 12.0065 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44846500 1915.3272 10378.9756 6853.1734 74.9136 -67689.4688 -733.7573 0.0000 0.0000 22011.7420 -27189.0944 311.0590 -49200.8364 -27015.0410 310.5184 -351.7602 -326.5236 310673.8594 0.7327 1.6710 LDB: ============= START OF LOAD BALANCING ============== 33180.2 LDB: ============== END OF LOAD BALANCING =============== 33180.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33180.2 LDB: ============= START OF LOAD BALANCING ============== 33180.5 LDB: Largest compute 952 load 0.040069 is 13.5% of average load 0.296723 LDB: Average compute 0.010233 is 3.4% of average load 0.296723 LDB: TIME 33180.5 LOAD: AVG 0.296723 MAX 0.32269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33180.5 LOAD: AVG 0.296723 MAX 0.32269 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33180.5 LOAD: AVG 0.296723 MAX 0.312831 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33180.5 LDB: =============== DONE WITH MIGRATION ================ 33180.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44847000 -455.922 -464.248 254.168 -464.248 48.1778 95.2502 254.168 95.2502 -355.69 GPRESSURE: 44847000 -380.884 -415.479 130.254 -512.074 127.175 54.5602 269.438 171.146 -449.058 PRESSAVG: 44847000 -61.9023 -21.0099 19.0143 -21.0099 102.736 4.82947 19.0143 4.82947 18.7745 GPRESSAVG: 44847000 -60.6883 -22.4082 17.2449 -18.2501 101.853 4.9862 18.0965 3.35842 20.7186 TIMING: 44847000 CPU: 33180.5, 0.00841395/step Wall: 33180.5, 0.00841395/step, 12.0436 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44847000 1893.6045 10355.4763 6852.2332 84.3457 -68004.5379 -483.3931 0.0000 0.0000 21862.4853 -27439.7861 308.9498 -49302.2714 -27269.5989 310.7217 -254.4780 -234.2558 311214.0394 19.8693 20.6276 PRESSURE: 44847500 -297.906 57.5122 20.4396 57.5122 -484.168 -28.4432 20.4396 -28.4432 -155.588 GPRESSURE: 44847500 -176.968 44.4994 126.39 -15.5039 -545.996 22.9498 -69.259 -110.731 -190.705 PRESSAVG: 44847500 7.19224 29.9554 29.002 29.9554 -1.99782 24.3338 29.002 24.3338 10.3687 GPRESSAVG: 44847500 6.44507 31.4412 28.9064 29.0959 0.121375 25.5065 28.7159 25.6331 9.95257 TIMING: 44847500 CPU: 33184.7, 0.00837407/step Wall: 33184.7, 0.00837407/step, 11.9854 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44847500 1850.6505 10304.1261 6838.2514 71.1083 -67884.7770 -588.5475 0.0000 0.0000 21831.9180 -27577.2702 308.5179 -49409.1883 -27399.9997 308.3138 -312.5540 -304.5566 310167.8096 5.1877 5.5063 PRESSURE: 44848000 111.637 -8.76303 -31.2845 -8.76303 29.6521 0.422979 -31.2845 0.422979 -517.186 GPRESSURE: 44848000 186.79 -264.806 -47.3521 20.2213 -44.5054 -49.4389 1.32458 250.315 -535.839 PRESSAVG: 44848000 -39.034 -41.3922 -1.19502 -41.3922 29.7441 -8.26597 -1.19502 -8.26597 -12.0993 GPRESSAVG: 44848000 -37.9538 -41.4602 -0.130604 -40.9844 29.3194 -7.20054 -1.53891 -11.5423 -11.4436 TIMING: 44848000 CPU: 33188.9, 0.00840075/step Wall: 33188.9, 0.00840075/step, 12.0224 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44848000 1900.9829 10381.8771 6843.7437 82.4673 -67307.0161 -992.2922 0.0000 0.0000 22120.6925 -26969.5448 312.5987 -49090.2373 -26800.5861 310.0158 -125.2988 -131.1848 309566.6962 -7.1297 -6.6927 LDB: ============= START OF LOAD BALANCING ============== 33193.6 LDB: ============== END OF LOAD BALANCING =============== 33193.6 LDB: =============== DONE WITH MIGRATION ================ 33193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33194 LDB: Largest compute 952 load 0.041150 is 13.8% of average load 0.297867 LDB: Average compute 0.010225 is 3.4% of average load 0.297867 LDB: TIME 33194 LOAD: AVG 0.297867 MAX 0.318078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33194 LOAD: AVG 0.297867 MAX 0.318078 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33194 LOAD: AVG 0.297867 MAX 0.313574 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33194 LDB: =============== DONE WITH MIGRATION ================ 33194 Info: useSync: 1 useProxySync: 0 PRESSURE: 44848500 26.0481 106.404 141.449 106.404 -483.851 -140.679 141.449 -140.679 -63.0776 GPRESSURE: 44848500 76.4182 152.091 248.936 24.594 -465.388 -216.267 -68.6075 -155.091 -39.1473 PRESSAVG: 44848500 -40.556 -28.3455 38.5045 -28.3455 33.1474 -69.9965 38.5045 -69.9965 -27.3228 GPRESSAVG: 44848500 -37.1261 -29.8742 38.185 -29.4787 33.8469 -70.4714 39.2458 -72.7961 -27.1369 TIMING: 44848500 CPU: 33193.1, 0.00843674/step Wall: 33193.1, 0.00843674/step, 12.0727 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44848500 1852.2951 10329.5742 6843.4932 78.6738 -67598.0424 -781.8936 0.0000 0.0000 21844.8245 -27431.0751 308.7002 -49275.8996 -27262.7364 310.8663 -173.6267 -142.7058 309076.5185 -11.5771 -10.1387 PRESSURE: 44849000 -179.392 91.8702 -151.472 91.8702 698.421 92.9471 -151.472 92.9471 154.951 GPRESSURE: 44849000 -188.98 -83.1169 -57.7929 73.7229 861.242 21.5912 -237.609 -54.469 97.1496 PRESSAVG: 44849000 18.1925 -91.207 -34.3535 -91.207 -6.03543 33.4763 -34.3535 33.4763 15.4137 GPRESSAVG: 44849000 17.5687 -88.9505 -34.4338 -90.4108 -6.36439 33.7437 -35.2878 32.0737 13.8557 TIMING: 44849000 CPU: 33197.3, 0.0083936/step Wall: 33197.3, 0.0083936/step, 12.0098 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44849000 1932.6974 10367.0509 6813.4840 78.9967 -67706.8639 -699.0577 0.0000 0.0000 21884.8193 -27328.8734 309.2654 -49213.6927 -27152.6611 308.7441 224.6602 256.4705 310294.1227 9.1903 8.3533 PRESSURE: 44849500 -347.514 4.59089 -19.45 4.59089 -328.049 317.59 -19.45 317.59 -755.991 GPRESSURE: 44849500 -192.932 42.7648 -56.2863 -58.4636 -437.045 303.039 68.0806 341.587 -761.664 PRESSAVG: 44849500 69.2111 -39.1458 -6.35509 -39.1458 28.8299 12.9994 -6.35509 12.9994 3.15141 GPRESSAVG: 44849500 69.4924 -39.256 -7.11398 -39.2743 27.9613 14.1573 -5.34743 12.1921 1.56424 TIMING: 44849500 CPU: 33201.5, 0.0084229/step Wall: 33201.5, 0.0084229/step, 12.0506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44849500 1902.1666 10379.5876 6870.2697 81.8121 -67578.9613 -759.8773 0.0000 0.0000 22029.7258 -27075.2768 311.3132 -49105.0026 -26907.8992 311.3229 -477.1847 -463.8804 311202.8676 33.7308 33.0060 LDB: ============= START OF LOAD BALANCING ============== 33207.1 LDB: ============== END OF LOAD BALANCING =============== 33207.1 LDB: =============== DONE WITH MIGRATION ================ 33207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33207.4 LDB: Largest compute 952 load 0.039865 is 13.4% of average load 0.297004 LDB: Average compute 0.010220 is 3.4% of average load 0.297004 LDB: TIME 33207.5 LOAD: AVG 0.297004 MAX 0.324174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33207.5 LOAD: AVG 0.297004 MAX 0.324174 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33207.5 LOAD: AVG 0.297004 MAX 0.313221 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33207.5 LDB: =============== DONE WITH MIGRATION ================ 33207.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44850000 184.947 53.8959 306.802 53.8959 37.0336 -65.9425 306.802 -65.9425 -399.801 GPRESSURE: 44850000 98.8261 4.59431 283.655 247.782 42.3446 -97.0734 99.9538 -107.856 -209.725 PRESSAVG: 44850000 -76.1245 6.61891 22.3042 6.61891 32.136 -10.0471 22.3042 -10.0471 4.14163 GPRESSAVG: 44850000 -76.575 7.46329 20.7786 4.01629 33.1319 -9.4331 22.0052 -9.27382 3.63984 TIMING: 44850000 CPU: 33205.7, 0.00845833/step Wall: 33205.7, 0.00845833/step, 12.1001 hours remaining, 3845.535156 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: 44850000 1883.5926 10348.1953 6902.5408 82.1408 -67739.8048 -598.0087 0.0000 0.0000 21805.9973 -27315.3468 308.1516 -49121.3441 -27140.6788 310.5092 -59.2738 -22.8514 310914.8480 -13.2823 -13.2678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44850000 WRITING COORDINATES TO DCD FILE AT STEP 44850000 WRITING COORDINATES TO RESTART FILE AT STEP 44850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44850500 290.3 -1.2805 329.812 -1.2805 795.618 -88.4044 329.812 -88.4044 -230.215 GPRESSURE: 44850500 159.884 -94.294 183.606 -240.003 867.179 -4.88492 262.021 -144.169 -110.482 PRESSAVG: 44850500 -1.05506 4.12761 11.245 4.12761 5.9888 -33.3806 11.245 -33.3806 -2.68052 GPRESSAVG: 44850500 -0.14186 3.36524 12.4086 5.35292 4.18217 -33.466 11.0969 -34.0111 -2.43835 TIMING: 44850500 CPU: 33209.9, 0.00838617/step Wall: 33209.9, 0.00838617/step, 11.9957 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44850500 1902.7781 10310.2695 6830.6737 81.5602 -67612.7206 -701.6145 0.0000 0.0000 21859.9109 -27329.1426 308.9134 -49189.0535 -27156.2570 309.9566 285.2345 305.5269 309918.2039 0.7511 0.5340 PRESSURE: 44851000 -173.5 450.514 -103.553 450.514 -220.439 138.713 -103.553 138.713 505.406 GPRESSURE: 44851000 -85.6536 321.398 -256.242 309.063 -349.082 2.87318 46.66 73.0476 601.358 PRESSAVG: 44851000 70.5469 -51.015 -16.5448 -51.015 18.8049 -10.6307 -16.5448 -10.6307 0.655424 GPRESSAVG: 44851000 70.1608 -51.1392 -16.8893 -50.966 19.8503 -12.7422 -16.0923 -10.4538 -0.821403 TIMING: 44851000 CPU: 33214.1, 0.00842192/step Wall: 33214.1, 0.00842192/step, 12.0457 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44851000 1826.5461 10361.9945 6856.3025 82.3082 -67968.2393 -649.2223 0.0000 0.0000 21904.6742 -27585.6360 309.5460 -49490.3102 -27420.1304 308.0048 37.1556 55.5406 309938.1980 30.0024 29.7299 PRESSURE: 44851500 -30.4556 -4.11149 32.45 -4.11149 -194.441 60.3441 32.45 60.3441 -119.51 GPRESSURE: 44851500 72.222 185.188 110.398 -190.786 -78.6492 78.0465 9.53901 188.603 -199.144 PRESSAVG: 44851500 -0.798101 -45.9859 69.5577 -45.9859 -9.39399 5.11548 69.5577 5.11548 7.78676 GPRESSAVG: 44851500 0.348978 -44.7535 68.356 -48.0895 -10.024 7.16481 69.2511 3.52812 8.81097 TIMING: 44851500 CPU: 33218.3, 0.0083715/step Wall: 33218.3, 0.0083715/step, 11.9724 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44851500 1849.0553 10291.1822 6835.4131 89.0521 -67961.1726 -495.3991 0.0000 0.0000 21953.1392 -27438.7298 310.2309 -49391.8689 -27264.9423 309.2244 -114.8023 -68.5237 310107.3016 -0.8018 -0.2880 LDB: ============= START OF LOAD BALANCING ============== 33220.6 LDB: ============== END OF LOAD BALANCING =============== 33220.6 LDB: =============== DONE WITH MIGRATION ================ 33220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33220.9 LDB: Largest compute 952 load 0.037843 is 12.7% of average load 0.297627 LDB: Average compute 0.010243 is 3.4% of average load 0.297627 LDB: TIME 33220.9 LOAD: AVG 0.297627 MAX 0.323106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33220.9 LOAD: AVG 0.297627 MAX 0.323106 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33220.9 LOAD: AVG 0.297627 MAX 0.313581 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33220.9 LDB: =============== DONE WITH MIGRATION ================ 33220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44852000 -390.922 107.505 192.777 107.505 -367.559 -156.305 192.777 -156.305 47.4061 GPRESSURE: 44852000 -278.886 163.514 187.846 81.1354 -359.124 -39.6733 169.837 -8.32715 18.7975 PRESSAVG: 44852000 -2.43863 -41.7837 82.2087 -41.7837 16.8624 51.1217 82.2087 51.1217 -20.2973 GPRESSAVG: 44852000 -0.00384216 -40.3622 83.2898 -39.0034 17.8058 51.4776 79.85 53.3105 -20.7367 TIMING: 44852000 CPU: 33222.5, 0.00839156/step Wall: 33222.5, 0.00839156/step, 11.9999 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44852000 1924.3326 10471.5380 6798.6217 88.6844 -67654.7876 -748.4887 0.0000 0.0000 21828.6840 -27291.4156 308.4722 -49120.0996 -27120.2669 309.6650 -237.0249 -206.4042 310945.0409 -1.9578 -0.9782 PRESSURE: 44852500 466.096 -157.329 -185.614 -157.329 322.14 305.352 -185.614 305.352 433.378 GPRESSURE: 44852500 470.173 -169.74 -195.263 -166.531 418.364 218.844 -236.003 297.182 474.373 PRESSAVG: 44852500 -68.9587 -10.7925 11.5478 -10.7925 -26.6075 46.8774 11.5478 46.8774 -36.8626 GPRESSAVG: 44852500 -70.4016 -10.0157 10.8145 -11.7489 -27.5647 48.2122 11.9105 44.3338 -36.4806 TIMING: 44852500 CPU: 33226.7, 0.00835463/step Wall: 33226.7, 0.00835463/step, 11.946 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44852500 1893.9045 10185.4244 6855.5558 72.5617 -68000.5153 -576.4675 0.0000 0.0000 21941.5977 -27627.9389 310.0678 -49569.5366 -27454.1721 309.6731 407.2047 454.3032 309567.5002 -44.1430 -44.8156 PRESSURE: 44853000 290.471 316.008 -363.905 316.008 -274.053 -307.805 -363.905 -307.805 365.904 GPRESSURE: 44853000 394.865 405.138 -350.398 405.021 -293.153 -336.736 -193.4 -505.051 334.486 PRESSAVG: 44853000 6.93235 -64.5207 -13.0884 -64.5207 25.6475 25.9586 -13.0884 25.9586 -21.7053 GPRESSAVG: 44853000 6.78944 -64.0471 -11.1802 -64.0875 25.6183 25.8509 -11.7705 26.8305 -19.2613 TIMING: 44853000 CPU: 33230.9, 0.00840373/step Wall: 33230.9, 0.00840373/step, 12.015 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44853000 1845.1434 10181.0961 6839.3064 82.5756 -67847.9471 -572.5910 0.0000 0.0000 21782.9295 -27689.4871 307.8256 -49472.4166 -27525.4568 308.3048 127.4408 145.3993 310037.0270 3.6249 4.3822 LDB: ============= START OF LOAD BALANCING ============== 33234 LDB: ============== END OF LOAD BALANCING =============== 33234 LDB: =============== DONE WITH MIGRATION ================ 33234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33234.3 LDB: Largest compute 1114 load 0.038191 is 12.9% of average load 0.297068 LDB: Average compute 0.010226 is 3.4% of average load 0.297068 LDB: TIME 33234.3 LOAD: AVG 0.297068 MAX 0.312709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33234.3 LOAD: AVG 0.297068 MAX 0.312709 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33234.3 LOAD: AVG 0.297068 MAX 0.312709 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33234.3 LDB: =============== DONE WITH MIGRATION ================ 33234.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44853500 -413.036 -264.999 476.121 -264.999 94.9617 159.355 476.121 159.355 163.61 GPRESSURE: 44853500 -281.071 -205.344 352.424 -159.357 -11.3167 378.88 458.301 174.727 169.856 PRESSAVG: 44853500 17.517 -23.8049 -42.2632 -23.8049 -0.152254 -27.4247 -42.2632 -27.4247 11.913 GPRESSAVG: 44853500 16.8468 -26.1332 -44.58 -25.0057 -1.73463 -25.3731 -44.629 -26.5263 11.4085 TIMING: 44853500 CPU: 33235.1, 0.00838474/step Wall: 33235.1, 0.00838473/step, 11.9867 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44853500 1839.6012 10303.9472 6797.0769 84.9000 -67800.4265 -781.4503 0.0000 0.0000 21816.9561 -27739.3954 308.3064 -49556.3515 -27567.6160 307.7672 -51.4882 -40.8439 308828.9069 9.7592 8.8402 PRESSURE: 44854000 301.682 -300.469 -123.181 -300.469 43.5126 143.967 -123.181 143.967 -112.216 GPRESSURE: 44854000 231.481 -321.66 -88.8315 -278.065 115.759 76.5401 -268.431 287.003 -77.6952 PRESSAVG: 44854000 88.0835 -43.2276 -91.7108 -43.2276 -57.3885 33.0881 -91.7108 33.0881 7.90299 GPRESSAVG: 44854000 84.8451 -43.5212 -91.0775 -41.309 -57.7466 34.2452 -91.6434 32.2817 8.99589 TIMING: 44854000 CPU: 33239.3, 0.00837897/step Wall: 33239.3, 0.00837898/step, 11.9773 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44854000 1814.2808 10327.4288 6847.6141 84.1188 -67776.7292 -795.0530 0.0000 0.0000 21870.2534 -27628.0862 309.0596 -49498.3396 -27452.8317 307.4378 77.6593 89.8481 309409.6889 12.8660 12.0315 PRESSURE: 44854500 243.73 -247.761 225.896 -247.761 -45.1841 -288.391 225.896 -288.391 178.999 GPRESSURE: 44854500 188.366 -114.081 260.233 -452.135 39.1635 -203.596 338.814 -303.66 223.171 PRESSAVG: 44854500 -68.2963 -67.8645 6.22776 -67.8645 69.2735 12.9612 6.22776 12.9612 4.02733 GPRESSAVG: 44854500 -69.3263 -69.2116 8.10286 -68.0656 68.9287 12.6923 3.54141 14.3931 3.10291 TIMING: 44854500 CPU: 33243.5, 0.00835665/step Wall: 33243.5, 0.00835665/step, 11.9442 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44854500 1837.8844 10447.2053 6800.6323 72.6123 -67873.2103 -611.9904 0.0000 0.0000 21880.6002 -27446.2661 309.2058 -49326.8663 -27280.6325 309.2186 125.8482 150.2336 310383.8523 1.6682 0.9018 LDB: ============= START OF LOAD BALANCING ============== 33247.4 LDB: ============== END OF LOAD BALANCING =============== 33247.4 LDB: =============== DONE WITH MIGRATION ================ 33247.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33247.7 LDB: Largest compute 754 load 0.042152 is 14.1% of average load 0.298230 LDB: Average compute 0.010249 is 3.4% of average load 0.298230 LDB: TIME 33247.7 LOAD: AVG 0.29823 MAX 0.321609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33247.7 LOAD: AVG 0.29823 MAX 0.321609 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33247.7 LOAD: AVG 0.29823 MAX 0.314137 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33247.7 LDB: =============== DONE WITH MIGRATION ================ 33247.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44855000 -355.265 -13.58 -232.547 -13.58 47.2498 255.917 -232.547 255.917 703.872 GPRESSURE: 44855000 -265.926 93.9167 -288.777 -0.413875 22.1284 269.912 -251.97 301.984 666.032 PRESSAVG: 44855000 -26.2384 -33.6484 -51.7178 -33.6484 -3.92243 -48.8964 -51.7178 -48.8964 13.6936 GPRESSAVG: 44855000 -26.2515 -32.5417 -52.7984 -33.3387 -5.24129 -50.7612 -49.1639 -48.3421 14.6292 TIMING: 44855000 CPU: 33247.7, 0.00838619/step Wall: 33247.7, 0.00838619/step, 11.9853 hours remaining, 3845.535156 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: 44855000 1905.7666 10335.7104 6861.8269 75.9624 -67710.9620 -706.7284 0.0000 0.0000 21836.8895 -27401.5346 308.5881 -49238.4241 -27232.5153 309.9899 131.9525 140.7449 309134.4758 -5.4891 -5.6212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44855000 WRITING COORDINATES TO DCD FILE AT STEP 44855000 WRITING COORDINATES TO RESTART FILE AT STEP 44855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44855500 -187.866 -17.2199 -114.884 -17.2199 -814.492 -467.305 -114.884 -467.305 -443.317 GPRESSURE: 44855500 -237.08 -40.0833 -105.314 -114.3 -775.71 -452.977 -116.545 -368.717 -416.494 PRESSAVG: 44855500 22.3211 -34.2549 20.1777 -34.2549 -2.69588 -47.2269 20.1777 -47.2269 14.8117 GPRESSAVG: 44855500 21.3826 -34.9526 20.1655 -32.8694 -0.793062 -45.0679 18.2077 -49.3243 14.1155 TIMING: 44855500 CPU: 33251.9, 0.00848885/step Wall: 33251.9, 0.00848886/step, 12.1308 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44855500 1896.8011 10333.4456 6878.4738 101.8886 -67753.8879 -750.6472 0.0000 0.0000 21974.3597 -27319.5663 310.5308 -49293.9260 -27149.2799 310.2253 -481.8918 -476.4282 310220.1631 11.4790 11.5684 PRESSURE: 44856000 -298.687 -78.8856 276.058 -78.8856 -16.007 55.1364 276.058 55.1364 85.8366 GPRESSURE: 44856000 -240.691 -41.2452 371.103 -179.698 70.9067 -23.1715 310.441 72.968 -50.5084 PRESSAVG: 44856000 -17.6359 -57.7042 6.4943 -57.7042 -52.1088 -6.3055 6.4943 -6.3055 -31.3304 GPRESSAVG: 44856000 -19.5569 -56.7408 6.28879 -58.4781 -51.6046 -9.57933 4.86086 -8.32919 -32.2828 TIMING: 44856000 CPU: 33256.1, 0.00842136/step Wall: 33256.1, 0.00842136/step, 12.0332 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44856000 1946.7131 10366.7733 6840.5810 80.1641 -67779.7875 -708.9144 0.0000 0.0000 21933.5227 -27320.9476 309.9537 -49254.4703 -27158.3463 309.9549 -76.2858 -73.4310 310547.9881 -33.6917 -34.4814 LDB: ============= START OF LOAD BALANCING ============== 33260.9 LDB: ============== END OF LOAD BALANCING =============== 33260.9 LDB: =============== DONE WITH MIGRATION ================ 33260.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33261.2 LDB: Largest compute 754 load 0.040232 is 13.5% of average load 0.297446 LDB: Average compute 0.010262 is 3.5% of average load 0.297446 LDB: TIME 33261.2 LOAD: AVG 0.297446 MAX 0.318174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33261.2 LOAD: AVG 0.297446 MAX 0.318174 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33261.2 LOAD: AVG 0.297446 MAX 0.313749 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33261.2 LDB: =============== DONE WITH MIGRATION ================ 33261.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44856500 105.789 -235.426 9.12105 -235.426 -64.3812 92.0507 9.12105 92.0507 -1063.1 GPRESSURE: 44856500 12.5025 -466.219 39.3222 -125.982 -118.757 174.786 144.592 191.704 -805.58 PRESSAVG: 44856500 17.6366 -82.7497 -35.7029 -82.7497 34.1137 -65.8273 -35.7029 -65.8273 -18.15 GPRESSAVG: 44856500 17.086 -83.9543 -36.8276 -81.2355 32.4374 -66.5728 -36.1384 -63.6087 -18.5091 TIMING: 44856500 CPU: 33260.3, 0.0084449/step Wall: 33260.3, 0.0084449/step, 12.0657 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44856500 1895.5373 10342.1958 6805.9135 77.8690 -67733.7282 -651.4067 0.0000 0.0000 21946.0171 -27317.6023 310.1302 -49263.6194 -27149.9061 309.6467 -340.5640 -303.9448 311294.7238 11.2001 10.3381 PRESSURE: 44857000 -294.267 -230.265 304.415 -230.265 382.368 -174.018 304.415 -174.018 -249.383 GPRESSURE: 44857000 -251.641 -85.4195 377.814 -79.3829 252.982 -196.161 118.237 -152.774 -104.185 PRESSAVG: 44857000 13.3961 -8.27729 -49.5513 -8.27729 -83.0856 -90.1199 -49.5513 -90.1199 4.41622 GPRESSAVG: 44857000 16.3659 -7.20978 -50.1296 -8.18511 -83.1273 -90.2539 -50.8048 -89.316 4.12664 TIMING: 44857000 CPU: 33264.5, 0.00838519/step Wall: 33264.5, 0.0083852/step, 11.9792 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44857000 1919.1189 10321.3327 6885.2420 97.7799 -67731.7318 -598.1364 0.0000 0.0000 21846.4749 -27259.9198 308.7236 -49106.3947 -27093.8127 309.9109 -53.7606 -34.2812 310443.5118 -21.7578 -20.8783 PRESSURE: 44857500 404.718 31.8236 -262.248 31.8236 -280.679 -43.9132 -262.248 -43.9132 37.4636 GPRESSURE: 44857500 166.941 81.1221 -175.714 -182.915 -112.028 -21.5676 -1.00853 -188.833 173.291 PRESSAVG: 44857500 45.08 -29.3381 39.6604 -29.3381 -29.8551 -136.111 39.6604 -136.111 -20.3776 GPRESSAVG: 44857500 44.3801 -29.1375 38.4568 -31.2323 -29.2729 -136.285 39.7622 -136.328 -20.413 TIMING: 44857500 CPU: 33268.7, 0.0083808/step Wall: 33268.7, 0.0083808/step, 11.9717 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44857500 1862.2944 10175.2430 6875.7207 73.3129 -67593.1349 -562.1622 0.0000 0.0000 21819.1083 -27349.6179 308.3368 -49168.7262 -27180.0647 310.9210 53.8343 76.0678 310915.6169 -1.7176 -1.7686 LDB: ============= START OF LOAD BALANCING ============== 33274.3 LDB: ============== END OF LOAD BALANCING =============== 33274.3 LDB: =============== DONE WITH MIGRATION ================ 33274.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33274.6 LDB: Largest compute 754 load 0.040146 is 13.5% of average load 0.298041 LDB: Average compute 0.010253 is 3.4% of average load 0.298041 LDB: TIME 33274.6 LOAD: AVG 0.298041 MAX 0.320833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33274.6 LOAD: AVG 0.298041 MAX 0.320833 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33274.6 LOAD: AVG 0.298041 MAX 0.313109 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33274.6 LDB: =============== DONE WITH MIGRATION ================ 33274.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44858000 433.799 494.483 -261.228 494.483 498.445 -135.823 -261.228 -135.823 616.107 GPRESSURE: 44858000 408.314 526.865 -364.05 374.113 632.684 -187.146 -426.258 -53.2725 561.639 PRESSAVG: 44858000 22.4632 41.6975 -19.8682 41.6975 -0.167307 -65.8425 -19.8682 -65.8425 -5.45197 GPRESSAVG: 44858000 23.6107 41.2636 -19.8739 41.7469 0.285003 -66.0479 -19.4176 -65.5306 -5.79645 TIMING: 44858000 CPU: 33272.9, 0.00833735/step Wall: 33272.9, 0.00833735/step, 11.9085 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44858000 1855.5234 10233.8450 6892.8519 85.2784 -67657.8424 -602.8184 0.0000 0.0000 22163.8437 -27029.3184 313.2085 -49193.1621 -26851.7657 310.9733 516.1170 534.2123 310027.5098 5.6146 6.0331 PRESSURE: 44858500 -31.7797 58.7566 -555.774 58.7566 -554.42 -447.229 -555.774 -447.229 99.026 GPRESSURE: 44858500 -63.6416 -67.5539 -335.148 143.62 -558.032 -255.367 -560.424 -426.965 153.694 PRESSAVG: 44858500 18.4375 30.2179 32.8091 30.2179 18.4008 8.10179 32.8091 8.10179 17.245 GPRESSAVG: 44858500 17.1669 30.0928 34.529 31.7922 18.3924 8.40007 31.3017 8.51769 18.2928 TIMING: 44858500 CPU: 33277.1, 0.00837018/step Wall: 33277.1, 0.00837018/step, 11.9542 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44858500 1826.9012 10267.7547 6869.4948 77.7840 -67940.7069 -735.7452 0.0000 0.0000 22022.2084 -27612.3091 311.2069 -49634.5175 -27443.7124 309.9226 -162.3914 -155.9932 309093.8011 18.0277 17.9507 PRESSURE: 44859000 -315.666 -403.003 -44.9995 -403.003 -139.117 387.664 -44.9995 387.664 335.608 GPRESSURE: 44859000 -297.331 -351 50.2274 -371.217 -54.1331 375.084 -109.589 154.487 305.819 PRESSAVG: 44859000 4.55225 -57.0707 65.6947 -57.0707 27.4789 83.8221 65.6947 83.8221 27.0355 GPRESSAVG: 44859000 3.89302 -58.4988 64.2254 -57.7713 27.5171 84.0842 63.3133 82.7602 23.8821 TIMING: 44859000 CPU: 33281.3, 0.00839406/step Wall: 33281.3, 0.00839406/step, 11.9872 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44859000 1838.9167 10381.1944 6823.6303 81.0647 -67529.0407 -806.6236 0.0000 0.0000 22073.3746 -27137.4837 311.9300 -49210.8583 -26957.0918 310.3281 -39.7250 -15.2150 310281.5763 19.6889 18.4307 PRESSURE: 44859500 138.003 -215.949 -110.259 -215.949 -151.161 132.914 -110.259 132.914 -43.0739 GPRESSURE: 44859500 127.627 -62.9504 27.846 -290.875 -25.0351 223.33 -19.4148 142.527 -17.9541 PRESSAVG: 44859500 -72.6127 -31.8274 -1.42408 -31.8274 54.5507 84.7598 -1.42408 84.7598 -0.445494 GPRESSAVG: 44859500 -72.0253 -28.8748 0.934972 -31.6368 52.5003 85.1273 -3.67131 85.112 0.781599 TIMING: 44859500 CPU: 33285.5, 0.00843081/step Wall: 33285.5, 0.00843081/step, 12.0385 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44859500 1888.4967 10426.7850 6846.9491 80.2937 -67831.8060 -510.9418 0.0000 0.0000 21980.6492 -27119.5740 310.6197 -49100.2232 -26951.6495 311.5866 -18.7440 28.2127 310632.8371 -6.1692 -6.2478 LDB: ============= START OF LOAD BALANCING ============== 33287.7 LDB: ============== END OF LOAD BALANCING =============== 33287.7 LDB: =============== DONE WITH MIGRATION ================ 33287.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33288.1 LDB: Largest compute 952 load 0.038610 is 13.0% of average load 0.296483 LDB: Average compute 0.010190 is 3.4% of average load 0.296483 LDB: TIME 33288.1 LOAD: AVG 0.296483 MAX 0.320227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33288.1 LOAD: AVG 0.296483 MAX 0.320227 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33288.1 LOAD: AVG 0.296483 MAX 0.312449 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33288.1 LDB: =============== DONE WITH MIGRATION ================ 33288.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44860000 WRITING COORDINATES TO RESTART FILE AT STEP 44860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44860000 351.488 663.417 -223.981 663.417 -295.231 137.729 -223.981 137.729 -388.206 GPRESSURE: 44860000 274.114 395.839 -134.805 684.176 -320.773 119.686 -440.885 173.022 -267.062 PRESSAVG: 44860000 -13.1846 18.4214 20.0476 18.4214 25.6908 12.8445 20.0476 12.8445 -16.9998 GPRESSAVG: 44860000 -15.2205 18.5508 21.5227 18.88 26.9968 15.2121 21.6463 11.1758 -18.0875 TIMING: 44860000 CPU: 33289.7, 0.00842572/step Wall: 33289.7, 0.00842572/step, 12.0301 hours remaining, 3845.535156 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: 44860000 1861.9388 10318.5683 6897.9256 78.4030 -67954.0881 -511.8647 0.0000 0.0000 22164.6331 -27144.4841 313.2196 -49309.1172 -26969.3640 311.2037 -110.6498 -104.5739 310205.7050 -1.4978 -2.1037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44860000 PRESSURE: 44860500 -678.37 70.595 -270.784 70.595 -391.128 267.402 -270.784 267.402 2.60182 GPRESSURE: 44860500 -633.209 -96.8582 -153.01 142.746 -293.04 161.444 -139.979 332.682 -44.4411 PRESSAVG: 44860500 -43.7244 17.3519 58.2333 17.3519 34.4101 35.8614 58.2333 35.8614 -5.23678 GPRESSAVG: 44860500 -43.5462 15.1338 56.5254 15.9772 36.3811 35.4659 57.6295 35.5721 -6.75777 TIMING: 44860500 CPU: 33293.9, 0.00842319/step Wall: 33293.9, 0.00842319/step, 12.0253 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44860500 1908.5375 10239.4677 6861.7303 84.5527 -67675.3672 -793.7402 0.0000 0.0000 21961.4968 -27413.3223 310.3490 -49374.8191 -27238.9940 309.6366 -355.6318 -323.5633 310698.5130 -4.8504 -4.6409 PRESSURE: 44861000 -141.796 -85.0838 171.518 -85.0838 296.681 -185.244 171.518 -185.244 -481.719 GPRESSURE: 44861000 -92.3658 -154.806 60.2028 -255.661 323.759 -182.663 102.59 -198.403 -426.078 PRESSAVG: 44861000 -6.49936 -4.65658 15.4098 -4.65658 20.5385 -22.3482 15.4098 -22.3482 -25.863 GPRESSAVG: 44861000 -7.17279 -1.85904 13.8521 -6.27258 19.8931 -22.8402 13.2573 -22.0692 -26.5837 TIMING: 44861000 CPU: 33298.1, 0.00840331/step Wall: 33298.1, 0.00840331/step, 11.9957 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44861000 1888.9186 10320.8123 6821.8456 83.8184 -67841.3796 -609.7618 0.0000 0.0000 22080.3402 -27255.4063 312.0284 -49335.7466 -27080.1509 309.6810 -108.9448 -64.8948 310589.4974 -3.9413 -4.6212 LDB: ============= START OF LOAD BALANCING ============== 33301.2 LDB: ============== END OF LOAD BALANCING =============== 33301.2 LDB: =============== DONE WITH MIGRATION ================ 33301.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33301.5 LDB: Largest compute 754 load 0.038396 is 12.9% of average load 0.297070 LDB: Average compute 0.010230 is 3.4% of average load 0.297070 LDB: TIME 33301.5 LOAD: AVG 0.29707 MAX 0.320766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33301.5 LOAD: AVG 0.29707 MAX 0.320766 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33301.5 LOAD: AVG 0.29707 MAX 0.313116 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33301.5 LDB: =============== DONE WITH MIGRATION ================ 33301.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44861500 321.802 -222.101 353.629 -222.101 229.473 154.523 353.629 154.523 -638.789 GPRESSURE: 44861500 240.354 -160.744 257.583 -168.96 288.955 76.2166 356.975 138.893 -558.328 PRESSAVG: 44861500 -13.907 28.2078 39.624 28.2078 37.4259 -38.8098 39.624 -38.8098 -3.98187 GPRESSAVG: 44861500 -14.4129 26.3504 41.0883 26.4102 37.2172 -38.8251 39.4459 -39.7053 -2.3661 TIMING: 44861500 CPU: 33302.3, 0.00842169/step Wall: 33302.3, 0.00842169/step, 12.0208 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44861500 1846.4002 10395.9554 6798.8233 69.1976 -67644.3907 -653.0134 0.0000 0.0000 22027.1204 -27159.9072 311.2764 -49187.0276 -26991.0471 310.0958 -29.1713 -9.6731 310696.3074 6.5123 6.8127 PRESSURE: 44862000 -458.497 410.127 123.145 410.127 -630.214 24.7822 123.145 24.7822 -826.509 GPRESSURE: 44862000 -308.366 238.019 20.5575 336.842 -690.25 74.8716 104.501 -112.303 -871.131 PRESSAVG: 44862000 -21.3543 45.0931 -1.14989 45.0931 36.6949 14.448 -1.14989 14.448 -7.23269 GPRESSAVG: 44862000 -22.8824 45.6172 0.19374 45.3561 34.4099 15.1167 -4.59269 13.9141 -9.42684 TIMING: 44862000 CPU: 33306.5, 0.0084449/step Wall: 33306.5, 0.0084449/step, 12.0527 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44862000 1886.5849 10507.2582 6840.4134 73.1651 -67779.0794 -680.5774 0.0000 0.0000 21920.9440 -27231.2912 309.7759 -49152.2352 -27059.3048 310.9470 -638.4068 -623.2492 310178.5385 2.7026 0.7002 PRESSURE: 44862500 -224.039 292.544 -119.546 292.544 -232.958 -416.412 -119.546 -416.412 -235.926 GPRESSURE: 44862500 -48.4787 369.955 -162.708 391.006 -244.735 -362.293 77.2305 -205.924 -212.762 PRESSAVG: 44862500 70.2324 -22.9018 29.6285 -22.9018 -44.2054 -91.2124 29.6285 -91.2124 18.44 GPRESSAVG: 44862500 69.8423 -23.184 29.3782 -22.2217 -42.4334 -91.5263 30.9326 -90.2719 16.3226 TIMING: 44862500 CPU: 33310.7, 0.00838681/step Wall: 33310.7, 0.00838681/step, 11.9687 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44862500 1869.0051 10297.1289 6827.5764 78.4513 -67768.8402 -748.6090 0.0000 0.0000 21826.9745 -27618.3130 308.4480 -49445.2876 -27455.1275 309.5932 -230.9742 -168.6587 310565.7630 14.8223 14.5771 LDB: ============= START OF LOAD BALANCING ============== 33314.6 LDB: ============== END OF LOAD BALANCING =============== 33314.6 LDB: =============== DONE WITH MIGRATION ================ 33314.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33315 LDB: Largest compute 3190 load 0.039335 is 13.3% of average load 0.296751 LDB: Average compute 0.010230 is 3.4% of average load 0.296751 LDB: TIME 33315 LOAD: AVG 0.296751 MAX 0.319574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33315 LOAD: AVG 0.296751 MAX 0.319574 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33315 LOAD: AVG 0.296751 MAX 0.313016 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33315 LDB: =============== DONE WITH MIGRATION ================ 33315 Info: useSync: 1 useProxySync: 0 PRESSURE: 44863000 585 37.0744 36.8659 37.0744 470.314 -395.015 36.8659 -395.015 277.802 GPRESSURE: 44863000 662.87 -148.547 -8.26674 -21.2994 444.713 -320.658 -247.213 -246.438 304.56 PRESSAVG: 44863000 -35.5116 -14.175 36.5451 -14.175 -44.1582 22.9407 36.5451 22.9407 -27.4576 GPRESSAVG: 44863000 -35.0643 -14.2602 33.7192 -14.8106 -43.8614 22.7058 38.6194 23.0268 -27.5329 TIMING: 44863000 CPU: 33314.9, 0.00833768/step Wall: 33314.9, 0.00833768/step, 11.8974 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44863000 1920.6143 10228.7154 6853.9136 91.4186 -67408.7561 -747.4915 0.0000 0.0000 21590.8158 -27470.7699 305.1107 -49061.5857 -27297.0352 308.9368 444.3717 470.7143 310373.9231 -35.7091 -35.4862 PRESSURE: 44863500 -68.6988 -186.659 158.046 -186.659 599.575 -395.957 158.046 -395.957 38.4786 GPRESSURE: 44863500 92.7729 -4.06546 121.088 -51.195 644.911 -111.967 75.7283 -232.384 -72.9345 PRESSAVG: 44863500 -3.64155 -8.32336 46.7207 -8.32336 -15.1863 25.9065 46.7207 25.9065 -22.3579 GPRESSAVG: 44863500 -5.05775 -7.50069 47.0528 -7.83459 -16.7147 27.5081 46.1901 26.9753 -22.4516 TIMING: 44863500 CPU: 33319.1, 0.00840497/step Wall: 33319.1, 0.00840497/step, 11.9923 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44863500 1836.9844 10318.7436 6791.9940 88.1185 -67709.5567 -527.5235 0.0000 0.0000 21933.9446 -27267.2952 309.9596 -49201.2397 -27096.8508 309.1907 189.7848 221.5830 310258.4569 -13.7286 -14.7414 PRESSURE: 44864000 -101.294 -272.666 298.187 -272.666 32.5087 207.526 298.187 207.526 264.355 GPRESSURE: 44864000 -98.9681 -156.791 268.238 -214.79 94.5922 301.454 412.698 134.687 232.098 PRESSAVG: 44864000 22.338 -21.052 65.1827 -21.052 -3.775 21.4639 65.1827 21.4639 -26.1949 GPRESSAVG: 44864000 22.701 -18.8582 65.3066 -22.8018 -4.38295 22.318 64.4709 22.1669 -27.5614 TIMING: 44864000 CPU: 33323.3, 0.00838454/step Wall: 33323.3, 0.00838454/step, 11.9619 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44864000 1842.3786 10329.1099 6852.4043 86.3543 -67483.3656 -860.5509 0.0000 0.0000 21808.6884 -27424.9811 308.1896 -49233.6695 -27251.4645 309.6913 65.1900 75.9074 309528.9017 -2.5440 -3.0811 LDB: ============= START OF LOAD BALANCING ============== 33328.1 LDB: ============== END OF LOAD BALANCING =============== 33328.1 LDB: =============== DONE WITH MIGRATION ================ 33328.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33328.4 LDB: Largest compute 2936 load 0.037904 is 12.7% of average load 0.297913 LDB: Average compute 0.010241 is 3.4% of average load 0.297913 LDB: TIME 33328.4 LOAD: AVG 0.297913 MAX 0.328008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33328.4 LOAD: AVG 0.297913 MAX 0.328008 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33328.4 LOAD: AVG 0.297913 MAX 0.312225 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33328.4 LDB: =============== DONE WITH MIGRATION ================ 33328.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44864500 -26.2067 340.545 -45.3392 340.545 -76.7538 -15.8902 -45.3392 -15.8902 67.3085 GPRESSURE: 44864500 -170.287 235.907 144.72 67.9756 40.7738 48.6943 -163.771 -38.4946 80.1971 PRESSAVG: 44864500 -5.79787 -35.4758 -29.4173 -35.4758 -35.988 -77.9905 -29.4173 -77.9905 0.580588 GPRESSAVG: 44864500 -4.72231 -36.5731 -29.5849 -35.1861 -37.3859 -77.8446 -29.6951 -77.6489 -0.301498 TIMING: 44864500 CPU: 33327.5, 0.00845501/step Wall: 33327.5, 0.00845501/step, 12.0613 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44864500 1843.2113 10385.6314 6879.3628 88.6131 -67540.3032 -834.8528 0.0000 0.0000 21998.7133 -27179.6241 310.8749 -49178.3374 -26997.0722 310.0314 -11.8840 -16.4386 310446.5117 -13.7351 -14.1366 WRITING COORDINATES TO DCD FILE AT STEP 44865000 WRITING COORDINATES TO RESTART FILE AT STEP 44865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44865000 -765.488 -200.615 -124.781 -200.615 -317.174 379.536 -124.781 379.536 -108.392 GPRESSURE: 44865000 -581.77 -81.4891 -220.62 -141.877 -308.342 264.446 -126.383 369.29 -200.624 PRESSAVG: 44865000 54.7413 -19.3723 -33.7786 -19.3723 -17.6483 18.2885 -33.7786 18.2885 -4.02447 GPRESSAVG: 44865000 53.7882 -21.2493 -34.6044 -18.2963 -17.7429 20.2539 -34.0348 18.7348 -4.01798 TIMING: 44865000 CPU: 33331.7, 0.0083902/step Wall: 33331.7, 0.0083902/step, 11.9677 hours remaining, 3845.535156 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: 44865000 1895.8352 10302.3029 6856.6562 75.6470 -67381.6170 -853.2963 0.0000 0.0000 22057.0663 -27047.4058 311.6995 -49104.4721 -26863.6144 311.4968 -397.0179 -363.5786 311328.6341 11.0229 10.6757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44865000 PRESSURE: 44865500 225.484 -117.602 60.1026 -117.602 38.4595 274.802 60.1026 274.802 147.61 GPRESSURE: 44865500 305.356 -164.186 161.085 -178.268 73.1342 329.55 49.0007 137.457 60.5783 PRESSAVG: 44865500 13.9278 -4.18708 21.9973 -4.18708 12.3123 24.8381 21.9973 24.8381 -2.24859 GPRESSAVG: 44865500 12.6457 -3.67822 24.3917 -3.11019 12.2978 26.4255 20.9214 24.6096 -0.853593 TIMING: 44865500 CPU: 33335.9, 0.00837871/step Wall: 33335.9, 0.00837871/step, 11.9501 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44865500 1833.3155 10384.6066 6920.4693 75.1943 -67914.1345 -578.4485 0.0000 0.0000 21937.2900 -27341.7072 310.0069 -49278.9972 -27172.9269 310.5546 137.1846 146.3561 309661.6876 7.9972 8.0300 LDB: ============= START OF LOAD BALANCING ============== 33341.5 LDB: ============== END OF LOAD BALANCING =============== 33341.5 LDB: =============== DONE WITH MIGRATION ================ 33341.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33341.8 LDB: Largest compute 144 load 0.038047 is 12.8% of average load 0.297502 LDB: Average compute 0.010248 is 3.4% of average load 0.297502 LDB: TIME 33341.8 LOAD: AVG 0.297502 MAX 0.322738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33341.8 LOAD: AVG 0.297502 MAX 0.322738 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33341.8 LOAD: AVG 0.297502 MAX 0.312567 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33341.8 LDB: =============== DONE WITH MIGRATION ================ 33341.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44866000 -681.515 -142.052 201.864 -142.052 -755.159 128.303 201.864 128.303 549.878 GPRESSURE: 44866000 -624.53 16.3809 320.462 -73.5356 -750.247 263.894 212.764 -30.0266 516.827 PRESSAVG: 44866000 -27.6697 -5.84662 26.0077 -5.84662 -2.14938 3.67046 26.0077 3.67046 3.79718 GPRESSAVG: 44866000 -27.7796 -4.28001 23.7969 -4.78022 -2.74121 4.93625 25.0198 4.22764 5.57129 TIMING: 44866000 CPU: 33340.1, 0.00842127/step Wall: 33340.1, 0.00842127/step, 12.0097 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44866000 1905.6206 10255.0566 6911.3000 85.6702 -67699.3655 -676.3441 0.0000 0.0000 21853.5351 -27364.5271 308.8233 -49218.0622 -27188.6096 310.2458 -295.5988 -285.9831 309713.8851 -8.6740 -8.3165 PRESSURE: 44866500 650.979 77.5302 479.226 77.5302 -81.1601 -161.198 479.226 -161.198 819.286 GPRESSURE: 44866500 621.783 62.4934 398.011 149.3 -4.92473 10.6712 484.258 -29.7659 900.85 PRESSAVG: 44866500 -1.3091 15.3218 -9.674 15.3218 17.0923 -9.07821 -9.674 -9.07821 28.5904 GPRESSAVG: 44866500 -1.82972 12.2661 -7.07588 15.545 18.0004 -10.3359 -10.263 -10.7178 27.6394 TIMING: 44866500 CPU: 33344.3, 0.0083856/step Wall: 33344.3, 0.0083856/step, 11.9576 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44866500 1880.5924 10209.1129 6850.0980 84.2048 -67648.3316 -759.6566 0.0000 0.0000 21908.3768 -27475.6033 309.5983 -49383.9801 -27298.0242 309.2517 463.0352 505.9029 309019.3580 14.7912 14.6034 PRESSURE: 44867000 94.149 47.637 -655.668 47.637 348.704 -258.739 -655.668 -258.739 377.144 GPRESSURE: 44867000 97.0013 150.293 -565.002 172.85 457.039 -154.11 -212.655 -298.746 317.621 PRESSAVG: 44867000 37.9819 27.4519 37.2188 27.4519 58.2744 -18.2747 37.2188 -18.2747 19.9966 GPRESSAVG: 44867000 39.6229 27.4185 35.9262 28.2747 57.4771 -16.951 36.8161 -16.3267 19.1268 TIMING: 44867000 CPU: 33348.5, 0.00842123/step Wall: 33348.5, 0.00842123/step, 12.0073 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44867000 1822.0524 10299.1246 6846.5713 78.5799 -67532.0524 -837.9450 0.0000 0.0000 21926.3258 -27397.3435 309.8520 -49323.6693 -27216.9336 309.0629 273.3324 290.5538 309880.7716 38.7510 38.7423 PRESSURE: 44867500 0.0268758 -81.8969 574.785 -81.8969 -328.067 183.645 574.785 183.645 145.045 GPRESSURE: 44867500 26.6295 15.3332 435.012 37.8295 -292.934 176.875 654.486 381.007 177.927 PRESSAVG: 44867500 -65.5613 -15.0962 20.6167 -15.0962 50.7678 24.0513 20.6167 24.0513 -12.8891 GPRESSAVG: 44867500 -64.689 -16.444 23.6988 -15.7787 52.362 21.7305 19.4095 24.6888 -13.4182 TIMING: 44867500 CPU: 33352.7, 0.00839869/step Wall: 33352.7, 0.00839869/step, 11.974 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44867500 1930.2992 10283.2348 6845.4577 78.8833 -67557.3039 -718.9075 0.0000 0.0000 21753.8707 -27384.4657 307.4149 -49138.3363 -27208.8279 309.5669 -60.9983 -29.4591 310568.1537 -9.2275 -8.5818 LDB: ============= START OF LOAD BALANCING ============== 33355 LDB: ============== END OF LOAD BALANCING =============== 33355 LDB: =============== DONE WITH MIGRATION ================ 33355 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33355.3 LDB: Largest compute 2936 load 0.039599 is 13.3% of average load 0.297615 LDB: Average compute 0.010248 is 3.4% of average load 0.297615 LDB: TIME 33355.3 LOAD: AVG 0.297615 MAX 0.321201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33355.3 LOAD: AVG 0.297615 MAX 0.321201 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33355.3 LOAD: AVG 0.297615 MAX 0.313802 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33355.3 LDB: =============== DONE WITH MIGRATION ================ 33355.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44868000 455.572 378.517 -178.189 378.517 -319.217 -310.505 -178.189 -310.505 23.5809 GPRESSURE: 44868000 436.376 226.878 -106.253 428.823 -233.877 -226.96 -261.337 -341.635 -30.315 PRESSAVG: 44868000 -5.6972 59.1936 -15.0935 59.1936 -2.15623 -48.6328 -15.0935 -48.6328 12.349 GPRESSAVG: 44868000 -4.14591 59.2687 -14.6059 61.1358 -4.01525 -48.8393 -13.3511 -48.9141 13.8281 TIMING: 44868000 CPU: 33356.9, 0.00839793/step Wall: 33356.9, 0.00839793/step, 11.9717 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44868000 1839.4020 10365.1898 6860.2142 75.5280 -67929.8192 -639.7016 0.0000 0.0000 22160.4063 -27268.7805 313.1599 -49429.1868 -27091.5808 310.3981 53.3119 57.3947 308970.8604 1.4985 1.8890 PRESSURE: 44868500 -44.7918 294.718 -172.835 294.718 -14.5531 55.0561 -172.835 55.0561 -472.343 GPRESSURE: 44868500 -82.4384 236.567 -338.988 312.475 -15.1083 195.439 -35.5761 100.625 -429.602 PRESSAVG: 44868500 -27.1445 5.96745 3.15043 5.96745 43.0862 1.12989 3.15043 1.12989 2.7415 GPRESSAVG: 44868500 -26.7087 4.78147 4.75415 5.24894 40.8796 2.31925 5.42212 -0.610334 3.9852 TIMING: 44868500 CPU: 33361.1, 0.00836264/step Wall: 33361.1, 0.00836264/step, 11.9202 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44868500 1913.9499 10472.1094 6873.5382 85.5560 -67909.1289 -594.8678 0.0000 0.0000 21944.4687 -27214.3745 310.1084 -49158.8433 -27044.3541 310.8032 -177.2294 -175.7163 311226.8918 6.2277 6.0520 PRESSURE: 44869000 -204.751 43.1955 -244.552 43.1955 -325.866 547.154 -244.552 547.154 -268.104 GPRESSURE: 44869000 -185.801 185.869 -303.874 -76.2777 -190.982 546.961 -66.0733 643.944 -298.277 PRESSAVG: 44869000 -34.0452 21.251 -36.4201 21.251 -11.1321 -24.6847 -36.4201 -24.6847 -16.5008 GPRESSAVG: 44869000 -33.6982 21.8794 -36.5673 23.0557 -11.2984 -25.3891 -36.3948 -23.5002 -16.5815 TIMING: 44869000 CPU: 33365.3, 0.00841715/step Wall: 33365.3, 0.00841715/step, 11.9968 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44869000 1912.6417 10441.2341 6827.3849 81.6851 -67900.0954 -785.9317 0.0000 0.0000 21974.7385 -27448.3428 310.5361 -49423.0813 -27275.5524 310.5954 -266.2405 -225.0198 309112.8280 -20.5594 -20.5260 LDB: ============= START OF LOAD BALANCING ============== 33368.4 LDB: ============== END OF LOAD BALANCING =============== 33368.4 LDB: =============== DONE WITH MIGRATION ================ 33368.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33368.7 LDB: Largest compute 144 load 0.039244 is 13.2% of average load 0.298280 LDB: Average compute 0.010254 is 3.4% of average load 0.298280 LDB: TIME 33368.7 LOAD: AVG 0.29828 MAX 0.33279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33368.7 LOAD: AVG 0.29828 MAX 0.33279 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33368.7 LOAD: AVG 0.29828 MAX 0.314606 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33368.7 LDB: =============== DONE WITH MIGRATION ================ 33368.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44869500 -682.191 -53.9876 319.026 -53.9876 751.47 -568.26 319.026 -568.26 292.348 GPRESSURE: 44869500 -549.904 26.8357 168.331 -142.151 494.589 -383.761 326.326 -545.443 449.919 PRESSAVG: 44869500 -88.165 97.6797 -90.5972 97.6797 41.2695 15.919 -90.5972 15.919 4.85126 GPRESSAVG: 44869500 -88.2172 95.2757 -90.3641 96.3091 40.8413 15.3552 -89.4872 17.533 4.91005 TIMING: 44869500 CPU: 33369.5, 0.00840002/step Wall: 33369.5, 0.00840002/step, 11.9712 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44869500 1819.9232 10179.3399 6851.8589 78.3372 -67718.6337 -763.5880 0.0000 0.0000 21975.0376 -27577.7250 310.5404 -49552.7625 -27408.1952 308.9239 120.5422 131.5343 309775.9534 -14.0148 -14.1553 PRESSURE: 44870000 -271.821 137.693 22.8899 137.693 -260.542 31.6997 22.8899 31.6997 -711.33 GPRESSURE: 44870000 -344.136 55.3485 6.80167 58.2346 -218.118 -180.706 195.371 29.8388 -638.925 PRESSAVG: 44870000 -49.7456 21.9222 -24.4428 21.9222 21.7646 -5.04747 -24.4428 -5.04747 10.6872 GPRESSAVG: 44870000 -49.8099 21.839 -23.0193 20.1945 20.5467 -6.65037 -25.6703 -5.90333 10.9164 TIMING: 44870000 CPU: 33373.7, 0.00841487/step Wall: 33373.7, 0.00841487/step, 11.9912 hours remaining, 3845.535156 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: 44870000 1882.3628 10320.9124 6851.8961 83.0287 -67878.5510 -745.7846 0.0000 0.0000 22050.2017 -27435.9340 311.6025 -49486.1357 -27266.2117 309.6537 -414.5643 -400.3931 309862.3613 -5.7646 -6.1156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44870000 WRITING COORDINATES TO DCD FILE AT STEP 44870000 WRITING COORDINATES TO RESTART FILE AT STEP 44870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44870500 363.473 37.5356 235.494 37.5356 86.6454 -334.38 235.494 -334.38 139.373 GPRESSURE: 44870500 404.815 -61.5455 232.098 -15.0461 89.301 -318.142 -12.4239 -282.48 167.137 PRESSAVG: 44870500 -14.4738 -32.8506 -12.5147 -32.8506 -0.841286 -28.0001 -12.5147 -28.0001 -18.2377 GPRESSAVG: 44870500 -14.2833 -33.4998 -14.5272 -34.6481 0.61293 -27.4327 -13.4058 -28.8707 -19.2803 TIMING: 44870500 CPU: 33377.9, 0.00844395/step Wall: 33377.9, 0.00844395/step, 12.0315 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44870500 1852.5296 10366.5603 6847.6916 85.5304 -67896.5266 -641.4788 0.0000 0.0000 22075.1490 -27310.5445 311.9551 -49385.6935 -27125.6850 309.6380 196.4972 220.4176 311099.2807 -11.1842 -10.9836 LDB: ============= START OF LOAD BALANCING ============== 33381.9 LDB: ============== END OF LOAD BALANCING =============== 33381.9 LDB: =============== DONE WITH MIGRATION ================ 33381.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33382.2 LDB: Largest compute 2936 load 0.040740 is 13.7% of average load 0.297357 LDB: Average compute 0.010228 is 3.4% of average load 0.297357 LDB: TIME 33382.2 LOAD: AVG 0.297357 MAX 0.325171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33382.2 LOAD: AVG 0.297357 MAX 0.325171 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33382.2 LOAD: AVG 0.297357 MAX 0.313342 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33382.2 LDB: =============== DONE WITH MIGRATION ================ 33382.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44871000 -269.07 192.752 152.645 192.752 96.404 46.8891 152.645 46.8891 -246.327 GPRESSURE: 44871000 -358.496 9.59686 198.699 309.347 258.547 30.1273 273.536 -87.8202 -232.48 PRESSAVG: 44871000 8.14468 -35.4233 19.6849 -35.4233 -30.36 -35.3043 19.6849 -35.3043 -36.5396 GPRESSAVG: 44871000 6.93874 -33.737 19.9848 -34.3982 -29.7223 -35.5238 17.6521 -38.0635 -36.4896 TIMING: 44871000 CPU: 33382.2, 0.00843818/step Wall: 33382.2, 0.00843818/step, 12.0221 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44871000 1870.9495 10465.6206 6885.2087 67.6895 -67980.5803 -542.9059 0.0000 0.0000 21821.8050 -27412.2128 308.3749 -49234.0178 -27245.3936 310.1900 -139.6645 -110.8096 309748.9681 -19.5850 -19.7577 PRESSURE: 44871500 615.939 -179 -34.766 -179 197.833 138.321 -34.766 138.321 359.819 GPRESSURE: 44871500 667.762 -187.327 67.8851 -248.841 60.7789 -45.0382 9.48256 331.81 559.186 PRESSAVG: 44871500 27.8548 -47.5839 30.04 -47.5839 -18.2687 24.1973 30.04 24.1973 -10.1063 GPRESSAVG: 44871500 28.3191 -49.9117 31.2897 -47.7424 -20.1875 25.3915 29.6366 24.1228 -10.741 TIMING: 44871500 CPU: 33386.4, 0.0083916/step Wall: 33386.4, 0.0083916/step, 11.9545 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44871500 1842.4433 10274.9248 6899.3642 84.5287 -67963.4287 -719.4712 0.0000 0.0000 21804.3858 -27777.2531 308.1288 -49581.6389 -27599.2026 309.1555 391.1971 429.2423 309170.3214 -0.1734 -0.8698 PRESSURE: 44872000 267.824 -226.161 247.734 -226.161 35.3772 329.915 247.734 329.915 -427.881 GPRESSURE: 44872000 49.7957 -73.4875 436.448 -332.393 109.799 267.155 294.245 384.077 -257.851 PRESSAVG: 44872000 11.6319 18.7157 -18.5639 18.7157 15.3126 13.9422 -18.5639 13.9422 -12.3473 GPRESSAVG: 44872000 10.032 17.5757 -19.766 17.3233 14.4684 16.4234 -15.4062 15.9125 -12.5508 TIMING: 44872000 CPU: 33390.6, 0.00846319/step Wall: 33390.6, 0.00846319/step, 12.0553 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44872000 1875.2517 10306.2430 6856.1178 75.2786 -67771.3417 -731.1581 0.0000 0.0000 21872.1141 -27517.4947 309.0859 -49389.6088 -27344.5022 309.1145 -41.5599 -32.7518 309781.2959 4.8657 3.9832 LDB: ============= START OF LOAD BALANCING ============== 33395.3 LDB: ============== END OF LOAD BALANCING =============== 33395.3 LDB: =============== DONE WITH MIGRATION ================ 33395.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33395.7 LDB: Largest compute 1114 load 0.039447 is 13.2% of average load 0.298031 LDB: Average compute 0.010230 is 3.4% of average load 0.298031 LDB: TIME 33395.7 LOAD: AVG 0.298031 MAX 0.331712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33395.7 LOAD: AVG 0.298031 MAX 0.331712 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33395.7 LOAD: AVG 0.298031 MAX 0.314296 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33395.7 LDB: =============== DONE WITH MIGRATION ================ 33395.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44872500 -840.182 -88.952 145.654 -88.952 -310.502 273.863 145.654 273.863 -586.414 GPRESSURE: 44872500 -747.852 -118.213 234.517 -153.521 -260.409 518.595 216.027 61.2381 -641.355 PRESSAVG: 44872500 5.50733 -11.9944 23.7735 -11.9944 -16.3449 4.20641 23.7735 4.20641 2.20062 GPRESSAVG: 44872500 3.92248 -10.124 24.3355 -12.0169 -17.2454 6.22667 22.0013 2.2269 1.67313 TIMING: 44872500 CPU: 33394.8, 0.00842385/step Wall: 33394.8, 0.00842385/step, 11.9981 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44872500 1878.3221 10271.9496 6835.2707 89.9639 -67429.5883 -796.9109 0.0000 0.0000 21802.7350 -27348.2578 308.1055 -49150.9929 -27174.5802 309.4687 -579.0326 -549.8721 310276.5440 -2.8790 -3.8833 PRESSURE: 44873000 -690.445 -7.32059 -124.238 -7.32059 -133.863 -208.459 -124.238 -208.459 305.374 GPRESSURE: 44873000 -613.046 -91.3558 -208.688 -26.4158 -10.8573 -193.03 11.9364 226.805 211.733 PRESSAVG: 44873000 -28.2695 43.6059 -32.0505 43.6059 0.510341 62.5521 -32.0505 62.5521 18.9202 GPRESSAVG: 44873000 -30.3084 46.1556 -31.2744 43.2314 -2.18088 61.7673 -30.5834 62.1902 20.3054 TIMING: 44873000 CPU: 33399, 0.0083804/step Wall: 33399, 0.0083804/step, 11.9351 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44873000 1867.5026 10385.7203 6925.7893 77.6798 -67478.1318 -897.3963 0.0000 0.0000 21964.1639 -27154.6721 310.3867 -49118.8360 -26992.4258 310.3997 -172.9780 -137.3904 310533.3094 -2.9464 -4.0613 PRESSURE: 44873500 281.141 106.798 196.095 106.798 163.929 -47.8573 196.095 -47.8573 120.633 GPRESSURE: 44873500 304.87 115.224 385.122 -6.84348 81.2394 -287.891 50.8898 40.1797 241.672 PRESSAVG: 44873500 -5.84453 9.0133 4.10585 9.0133 -12.3908 13.1667 4.10585 13.1667 -8.06739 GPRESSAVG: 44873500 -5.71935 6.40241 3.56886 10.1353 -14.0234 13.023 1.41835 14.8146 -9.38681 TIMING: 44873500 CPU: 33403.2, 0.00843568/step Wall: 33403.2, 0.00843568/step, 12.0126 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44873500 1873.4727 10368.5818 6810.7384 82.3739 -67769.9449 -645.3714 0.0000 0.0000 21683.2160 -27596.9336 306.4165 -49280.1496 -27431.3142 309.8886 188.5679 209.2602 309385.9301 -8.7676 -9.7099 LDB: ============= START OF LOAD BALANCING ============== 33408.8 LDB: ============== END OF LOAD BALANCING =============== 33408.8 LDB: =============== DONE WITH MIGRATION ================ 33408.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33409.1 LDB: Largest compute 1114 load 0.040730 is 13.6% of average load 0.298426 LDB: Average compute 0.010309 is 3.5% of average load 0.298426 LDB: TIME 33409.1 LOAD: AVG 0.298426 MAX 0.330968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33409.1 LOAD: AVG 0.298426 MAX 0.330968 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33409.1 LOAD: AVG 0.298426 MAX 0.314546 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33409.1 LDB: =============== DONE WITH MIGRATION ================ 33409.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44874000 52.7137 30.132 -105.827 30.132 -36.1113 -4.78646 -105.827 -4.78646 -189.523 GPRESSURE: 44874000 220.778 199.409 -64.5586 -161.16 -112.104 124.705 -179.749 49.9139 -164.208 PRESSAVG: 44874000 104.251 9.86694 -18.164 9.86694 -34.0102 46.2185 -18.164 46.2185 27.0423 GPRESSAVG: 44874000 104.622 8.40836 -20.1127 8.21482 -32.9124 48.2023 -18.12 44.2331 28.3926 TIMING: 44874000 CPU: 33407.4, 0.00843136/step Wall: 33407.4, 0.00843136/step, 12.0053 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44874000 1867.2379 10357.1601 6842.8222 88.7694 -67691.6651 -904.3536 0.0000 0.0000 21945.2311 -27494.7979 310.1191 -49440.0290 -27322.0981 309.0119 -57.6403 -18.5114 308864.6245 32.4277 33.3675 PRESSURE: 44874500 -591.656 85.2002 56.6161 85.2002 -380.488 193.092 56.6161 193.092 -637.663 GPRESSURE: 44874500 -460.395 21.2764 32.3418 -43.8728 -432.712 68.9186 186.137 267.878 -646.842 PRESSAVG: 44874500 36.7513 12.6931 24.694 12.6931 -28.3831 -11.3447 24.694 -11.3447 -2.67639 GPRESSAVG: 44874500 37.7074 11.9969 26.4368 12.4696 -28.429 -11.3561 23.389 -11.3994 -3.20434 TIMING: 44874500 CPU: 33411.6, 0.00837446/step Wall: 33411.6, 0.00837446/step, 11.9231 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44874500 1864.4808 10402.6043 6853.2222 73.9964 -67761.2925 -795.6461 0.0000 0.0000 21976.6969 -27385.9379 310.5638 -49362.6348 -27218.0218 310.1956 -536.6022 -513.3167 309692.7320 1.8973 2.0247 WRITING COORDINATES TO DCD FILE AT STEP 44875000 WRITING COORDINATES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44875000 272.428 -46.6047 3.39202 -46.6047 -155.214 340.458 3.39202 340.458 924.465 GPRESSURE: 44875000 284.957 -91.385 -2.07928 -43.7401 -61.4863 249.496 114.486 345.613 834.55 PRESSAVG: 44875000 -41.2293 17.5244 58.9057 17.5244 -42.3605 -18.3438 58.9057 -18.3438 23.1091 GPRESSAVG: 44875000 -40.6276 18.7525 57.9939 18.8238 -41.6733 -17.7205 62.3433 -15.5286 21.5371 TIMING: 44875000 CPU: 33415.8, 0.00844473/step Wall: 33415.8, 0.00844473/step, 12.022 hours remaining, 3845.535156 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: 44875000 1919.9603 10455.7603 6834.8105 80.9753 -68290.5614 -383.2754 0.0000 0.0000 21809.4880 -27572.8424 308.2009 -49382.3304 -27407.4091 310.5851 347.2263 352.6735 310000.7308 -20.1603 -20.2546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44875000 PRESSURE: 44875500 -22.0466 -369.32 8.24711 -369.32 271.076 289.199 8.24711 289.199 150.209 GPRESSURE: 44875500 166.155 -308.013 79.7937 -329.126 287.862 194.952 122.622 258.512 -0.823568 PRESSAVG: 44875500 29.2718 32.0647 -65.8795 32.0647 -32.304 64.0624 -65.8795 64.0624 -16.3427 GPRESSAVG: 44875500 29.0535 32.1302 -65.79 30.8077 -32.6066 62.475 -65.874 63.6619 -15.0412 TIMING: 44875500 CPU: 33420, 0.00842923/step Wall: 33420, 0.00842923/step, 11.9988 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44875500 1889.8711 10405.9637 6851.5809 84.1674 -67893.9000 -596.3907 0.0000 0.0000 21801.3783 -27457.3293 308.0863 -49258.7076 -27292.6509 309.2964 133.0795 151.0645 309880.6961 -6.4583 -6.1981 LDB: ============= START OF LOAD BALANCING ============== 33422.3 LDB: ============== END OF LOAD BALANCING =============== 33422.3 LDB: =============== DONE WITH MIGRATION ================ 33422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33422.6 LDB: Largest compute 952 load 0.039167 is 13.2% of average load 0.297697 LDB: Average compute 0.010241 is 3.4% of average load 0.297697 LDB: TIME 33422.6 LOAD: AVG 0.297697 MAX 0.334057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33422.6 LOAD: AVG 0.297697 MAX 0.334057 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33422.6 LOAD: AVG 0.297697 MAX 0.313904 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33422.6 LDB: =============== DONE WITH MIGRATION ================ 33422.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44876000 -221.113 -270.614 -7.73372 -270.614 161.896 -149.403 -7.73372 -149.403 67.0895 GPRESSURE: 44876000 -154.93 -330.611 186.29 -53.0563 90.0073 -14.6359 9.39981 -182.943 43.5382 PRESSAVG: 44876000 21.1489 -4.53178 47.0078 -4.53178 41.5096 31.4417 47.0078 31.4417 -26.0769 GPRESSAVG: 44876000 23.032 -5.45124 47.1502 -3.45424 41.6249 31.5767 45.6697 33.8106 -25.2588 TIMING: 44876000 CPU: 33424.3, 0.00844259/step Wall: 33424.3, 0.00844259/step, 12.0166 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44876000 1859.0136 10337.2258 6922.3603 89.2758 -67930.8542 -599.2397 0.0000 0.0000 22013.0138 -27309.2047 311.0770 -49322.2184 -27135.7438 310.2901 2.6240 -7.1283 308258.7647 12.1938 13.1327 PRESSURE: 44876500 -45.7605 229.603 -178.282 229.603 -514.977 292.801 -178.282 292.801 -315.106 GPRESSURE: 44876500 -176.751 65.0594 -180.819 157.095 -413.624 307.491 -185.804 450.179 -325.243 PRESSAVG: 44876500 -55.3469 -52.3659 -28.4785 -52.3659 60.2011 1.49837 -28.4785 1.49837 6.59512 GPRESSAVG: 44876500 -56.4318 -51.662 -28.8789 -52.2261 61.1294 1.76689 -29.5334 -0.0568278 6.80934 TIMING: 44876500 CPU: 33428.5, 0.00838508/step Wall: 33428.5, 0.00838508/step, 11.9336 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44876500 1915.8551 10398.6951 6906.9149 92.1652 -67847.1045 -620.6158 0.0000 0.0000 21874.3968 -27279.6932 309.1181 -49154.0901 -27102.9874 310.3265 -291.9479 -305.2062 310015.3591 3.8164 3.8357 PRESSURE: 44877000 568.076 63.0516 139.427 63.0516 580.641 347.464 139.427 347.464 -711.648 GPRESSURE: 44877000 385.913 82.7866 -28.2058 112.997 667.439 61.9422 212.974 233.529 -559.689 PRESSAVG: 44877000 -7.19569 17.3251 -36.4722 17.3251 29.8419 38.332 -36.4722 38.332 10.9283 GPRESSAVG: 44877000 -7.38233 18.6012 -35.7276 17.2404 30.5513 37.7045 -36.532 39.2756 9.55044 TIMING: 44877000 CPU: 33432.7, 0.00840582/step Wall: 33432.7, 0.00840582/step, 11.9619 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44877000 1819.4666 10409.6237 6885.4396 82.6263 -68049.3656 -560.4674 0.0000 0.0000 21910.2987 -27502.3782 309.6255 -49412.6769 -27327.8385 310.4513 145.6900 164.5544 309916.9623 11.1915 10.9065 LDB: ============= START OF LOAD BALANCING ============== 33435.7 LDB: ============== END OF LOAD BALANCING =============== 33435.7 LDB: =============== DONE WITH MIGRATION ================ 33435.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33436.1 LDB: Largest compute 138 load 0.040274 is 13.6% of average load 0.296702 LDB: Average compute 0.010213 is 3.4% of average load 0.296702 LDB: TIME 33436.1 LOAD: AVG 0.296702 MAX 0.324063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33436.1 LOAD: AVG 0.296702 MAX 0.324063 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33436.1 LOAD: AVG 0.296702 MAX 0.312714 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33436.1 LDB: =============== DONE WITH MIGRATION ================ 33436.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44877500 351.402 -38.9506 373.922 -38.9506 109.98 -226.477 373.922 -226.477 269.92 GPRESSURE: 44877500 450.489 201.81 329.465 -32.428 151.368 -147.226 280.398 -168.301 199.843 PRESSAVG: 44877500 3.72636 -25.325 53.1556 -25.325 16.9508 -0.987829 53.1556 -0.987829 10.9068 GPRESSAVG: 44877500 5.48886 -23.8017 54.9257 -26.1201 14.5547 -1.32268 54.8583 0.206632 9.4976 TIMING: 44877500 CPU: 33436.9, 0.00840251/step Wall: 33436.9, 0.00840251/step, 11.9561 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44877500 1898.5414 10482.8876 6845.0044 79.7950 -67735.6730 -625.3588 0.0000 0.0000 21756.4883 -27298.3151 307.4519 -49054.8034 -27130.6479 310.1238 243.7673 267.2333 309597.4351 10.5280 9.8471 PRESSURE: 44878000 160.417 -164.786 -233.342 -164.786 489.515 -84.1969 -233.342 -84.1969 41.0688 GPRESSURE: 44878000 275.228 -145.999 -108.687 -238.495 422.319 -31.9188 -177.944 -51.7302 131.466 PRESSAVG: 44878000 6.24567 0.0718699 65.9112 0.0718699 -6.53669 19.6157 65.9112 19.6157 19.114 GPRESSAVG: 44878000 7.76464 -1.09369 65.9535 0.292111 -6.81575 19.0045 65.6857 19.5344 20.5409 TIMING: 44878000 CPU: 33441, 0.00833234/step Wall: 33441, 0.00833234/step, 11.8551 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44878000 1882.8857 10223.0773 6843.3361 77.2871 -68123.4539 -435.3522 0.0000 0.0000 21816.8231 -27715.3969 308.3045 -49532.2200 -27539.5617 309.2267 230.3337 276.3377 310385.7138 6.2743 7.1633 PRESSURE: 44878500 -64.7626 126.546 353.777 126.546 15.4871 -424.58 353.777 -424.58 -95.0203 GPRESSURE: 44878500 -55.0991 -138.241 184.839 231.336 -42.8965 -388.025 102.032 -614.866 -11.7653 PRESSAVG: 44878500 31.6664 10.1344 -17.339 10.1344 -9.02027 -7.61795 -17.339 -7.61795 -2.98486 GPRESSAVG: 44878500 32.5701 10.0786 -16.7109 12.3123 -8.7495 -7.62855 -15.9408 -9.98063 -3.83161 TIMING: 44878500 CPU: 33445.2, 0.00835007/step Wall: 33445.2, 0.00835007/step, 11.8791 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44878500 1841.6152 10433.5991 6824.9841 72.9395 -67752.6238 -655.1503 0.0000 0.0000 21739.1801 -27495.4562 307.2073 -49234.6362 -27331.9955 309.3825 -48.0986 -36.5869 311556.9635 6.5538 6.6630 LDB: ============= START OF LOAD BALANCING ============== 33449.1 LDB: ============== END OF LOAD BALANCING =============== 33449.1 LDB: =============== DONE WITH MIGRATION ================ 33449.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33449.4 LDB: Largest compute 2940 load 0.037971 is 12.8% of average load 0.296509 LDB: Average compute 0.010179 is 3.4% of average load 0.296509 LDB: TIME 33449.4 LOAD: AVG 0.296509 MAX 0.32256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33449.4 LOAD: AVG 0.296509 MAX 0.32256 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33449.4 LOAD: AVG 0.296509 MAX 0.312453 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33449.4 LDB: =============== DONE WITH MIGRATION ================ 33449.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44879000 -197.697 27.7995 -70.3119 27.7995 370.139 -307.3 -70.3119 -307.3 267.668 GPRESSURE: 44879000 -140.728 96.4233 -8.78717 -62.2662 474.012 -304.858 -28.0579 -270.258 166.862 PRESSAVG: 44879000 -22.8217 5.44815 -36.3287 5.44815 72.3527 -48.9478 -36.3287 -48.9478 19.0809 GPRESSAVG: 44879000 -21.842 5.76407 -38.7703 6.1388 73.2438 -47.8643 -34.4817 -50.3397 19.847 TIMING: 44879000 CPU: 33449.4, 0.00837585/step Wall: 33449.4, 0.00837585/step, 11.9147 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44879000 1796.7247 10281.5505 6917.8000 85.4335 -67750.4021 -661.0373 0.0000 0.0000 21992.2271 -27337.7037 310.7833 -49329.9308 -27165.4430 309.7332 146.7033 166.7150 310308.3174 22.8706 23.7496 PRESSURE: 44879500 -215.6 66.7539 174.699 66.7539 -405.176 315.546 174.699 315.546 57.0085 GPRESSURE: 44879500 -271.25 110.954 76.6054 131.843 -263.431 213.392 49.0015 212.171 5.13643 PRESSAVG: 44879500 47.9815 11.8182 -28.4787 11.8182 -18.6075 -9.07637 -28.4787 -9.07637 32.1071 GPRESSAVG: 44879500 46.6996 11.5867 -28.5331 10.1844 -19.3927 -9.18438 -30.0371 -7.80521 32.1555 TIMING: 44879500 CPU: 33453.6, 0.00833368/step Wall: 33453.6, 0.00833368/step, 11.8535 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44879500 1875.2225 10315.0988 6911.4923 93.6992 -67568.5758 -782.3353 0.0000 0.0000 22049.4756 -27105.9229 311.5923 -49155.3985 -26927.1905 310.7565 -187.9225 -176.5150 310446.4115 20.4937 19.8208 WRITING COORDINATES TO DCD FILE AT STEP 44880000 WRITING COORDINATES TO RESTART FILE AT STEP 44880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44880000 220.553 38.3052 -464.713 38.3052 -196.789 -376.084 -464.713 -376.084 434.286 GPRESSURE: 44880000 26.8872 27.7142 -541.562 -129.684 33.1751 -334.046 -198.496 -173.732 467.426 PRESSAVG: 44880000 34.292 -30.918 48.9705 -30.918 41.348 66.6576 48.9705 66.6576 -15.8016 GPRESSAVG: 44880000 36.5368 -29.0258 48.4198 -31.7545 38.6024 66.3234 51.1711 66.9392 -16.9988 TIMING: 44880000 CPU: 33457.7, 0.00836167/step Wall: 33457.7, 0.00836167/step, 11.8922 hours remaining, 3845.535156 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: 44880000 1826.8378 10353.8152 6889.8941 89.8068 -67595.8787 -701.6741 0.0000 0.0000 22077.6390 -27059.5599 311.9903 -49137.1989 -26881.8641 311.5347 152.6833 175.8296 310293.3542 19.9461 19.3801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44880000 LDB: ============= START OF LOAD BALANCING ============== 33462.5 LDB: ============== END OF LOAD BALANCING =============== 33462.5 LDB: =============== DONE WITH MIGRATION ================ 33462.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33462.8 LDB: Largest compute 952 load 0.039731 is 13.3% of average load 0.297777 LDB: Average compute 0.010238 is 3.4% of average load 0.297777 LDB: TIME 33462.8 LOAD: AVG 0.297777 MAX 0.316829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33462.8 LOAD: AVG 0.297777 MAX 0.316829 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33462.8 LOAD: AVG 0.297777 MAX 0.313603 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33462.8 LDB: =============== DONE WITH MIGRATION ================ 33462.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44880500 484.85 -533.163 -216.04 -533.163 460.791 -61.4474 -216.04 -61.4474 -589.757 GPRESSURE: 44880500 430.325 -422.139 -296.629 -330.875 482.329 -79.2204 -128.111 -119.944 -480.959 PRESSAVG: 44880500 -29.4306 -25.5379 -25.404 -25.5379 60.0706 -11.1678 -25.404 -11.1678 19.2009 GPRESSAVG: 44880500 -30.7251 -28.5107 -24.7502 -24.8845 59.6922 -11.4396 -26.8842 -12.2533 20.8378 TIMING: 44880500 CPU: 33461.9, 0.00836385/step Wall: 33461.9, 0.00836385/step, 11.8941 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44880500 1896.6677 10276.3186 6868.5546 81.1194 -68046.9137 -458.6160 0.0000 0.0000 21932.1189 -27450.7506 309.9338 -49382.8695 -27277.3208 309.8377 118.6280 143.8983 310075.2729 16.6136 16.6016 PRESSURE: 44881000 1031.49 21.8948 -155.829 21.8948 18.7995 -206.047 -155.829 -206.047 116.909 GPRESSURE: 44881000 864.707 -103.683 -345.896 127.913 220.64 -41.4163 -98.2532 -60.9218 94.3172 PRESSAVG: 44881000 -40.0873 6.78737 -70.4855 6.78737 26.0104 -51.2968 -70.4855 -51.2968 16.604 GPRESSAVG: 44881000 -41.6293 8.04694 -72.7034 5.312 25.8953 -51.6501 -69.5511 -49.985 16.3195 TIMING: 44881000 CPU: 33466.1, 0.00837276/step Wall: 33466.1, 0.00837275/step, 11.9056 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44881000 1857.4820 10386.5064 6837.9830 88.4941 -67592.5171 -740.4297 0.0000 0.0000 21838.7505 -27323.7308 308.6144 -49162.4813 -27155.6034 309.8465 389.0672 393.2214 310595.9569 0.8424 0.1952 PRESSURE: 44881500 -438.697 -363.842 -509.162 -363.842 -769.898 -18.5391 -509.162 -18.5391 -702.48 GPRESSURE: 44881500 -222.554 -261.235 -498.297 -378.564 -729.156 4.17525 -581.727 -97.9396 -892.386 PRESSAVG: 44881500 -43.9466 -60.1202 -24.9825 -60.1202 -11.8196 -2.92247 -24.9825 -2.92247 15.6133 GPRESSAVG: 44881500 -44.421 -61.5204 -24.2834 -61.5074 -12.6331 -2.113 -22.6822 -3.65937 14.0523 TIMING: 44881500 CPU: 33470.3, 0.00833231/step Wall: 33470.3, 0.00833231/step, 11.8469 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44881500 1944.7700 10400.5953 6834.1418 78.5879 -67658.0054 -708.7813 0.0000 0.0000 21959.5905 -27149.1012 310.3221 -49108.6917 -26977.8340 310.3268 -637.0249 -614.6988 310621.9778 -13.3843 -14.3339 LDB: ============= START OF LOAD BALANCING ============== 33475.9 LDB: ============== END OF LOAD BALANCING =============== 33475.9 LDB: =============== DONE WITH MIGRATION ================ 33475.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33476.2 LDB: Largest compute 2940 load 0.041624 is 14.0% of average load 0.296591 LDB: Average compute 0.010209 is 3.4% of average load 0.296591 LDB: TIME 33476.2 LOAD: AVG 0.296591 MAX 0.325064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33476.2 LOAD: AVG 0.296591 MAX 0.325064 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33476.2 LOAD: AVG 0.296591 MAX 0.311923 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33476.2 LDB: =============== DONE WITH MIGRATION ================ 33476.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44882000 402.152 -196.886 138.182 -196.886 57.2603 66.4138 138.182 66.4138 -431.689 GPRESSURE: 44882000 279.701 -280.932 95.1222 -268.555 218.878 152.446 10.401 -57.739 -358.487 PRESSAVG: 44882000 -58.91 3.2052 -25.5234 3.2052 43.9211 11.7108 -25.5234 11.7108 28.0858 GPRESSAVG: 44882000 -58.499 3.25969 -24.3602 2.68369 44.2145 10.7914 -27.7129 12.4318 28.5594 TIMING: 44882000 CPU: 33474.5, 0.00840779/step Wall: 33474.5, 0.00840779/step, 11.9531 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44882000 1910.2647 10338.3552 6889.0865 84.7989 -67554.3100 -644.2275 0.0000 0.0000 22067.0897 -26908.9426 311.8412 -48976.0323 -26736.5953 310.8925 9.2411 46.6971 310297.4925 4.3656 4.7583 PRESSURE: 44882500 843.561 -43.1535 -195.884 -43.1535 231.306 96.1045 -195.884 96.1045 29.2383 GPRESSURE: 44882500 732.131 -144.273 -198.327 -65.6653 386.801 98.1917 -182.732 233.603 2.49273 PRESSAVG: 44882500 44.742 10.7039 5.61616 10.7039 -67.9968 -18.7025 5.61616 -18.7025 12.7848 GPRESSAVG: 44882500 44.413 11.2866 7.09692 9.64244 -66.3467 -19.4207 8.63932 -19.9573 11.8628 TIMING: 44882500 CPU: 33478.7, 0.00838765/step Wall: 33478.7, 0.00838765/step, 11.9233 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44882500 1901.5827 10294.2705 6837.9215 73.2051 -67513.7495 -733.1820 0.0000 0.0000 22229.0806 -26910.8710 314.1304 -49139.9516 -26725.0620 311.9113 368.0350 373.8083 311154.8626 -3.4900 -3.3569 PRESSURE: 44883000 -30.4394 299.267 220.157 299.267 207.151 -227.713 220.157 -227.713 -50.8838 GPRESSURE: 44883000 90.3583 207.758 240.84 345.341 163.106 -175.81 276.117 -239.202 -45.1085 PRESSAVG: 44883000 11.778 3.55465 -25.3342 3.55465 -15.3588 -20.7965 -25.3342 -20.7965 -10.9397 GPRESSAVG: 44883000 12.5418 3.79991 -27.2027 6.26747 -14.0275 -20.6753 -25.3229 -19.1549 -12.3473 TIMING: 44883000 CPU: 33482.9, 0.00835699/step Wall: 33482.9, 0.00835699/step, 11.8785 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44883000 1886.7732 10504.9134 6814.1678 89.4254 -67927.4628 -501.6246 0.0000 0.0000 22020.3253 -27113.4824 311.1803 -49133.8077 -26948.9254 312.4368 41.9425 69.4518 309658.5288 -4.8402 -4.6110 PRESSURE: 44883500 -96.9957 50.4823 119.387 50.4823 357.43 161.891 119.387 161.891 -309.369 GPRESSURE: 44883500 -6.79423 42.9764 102.976 -10.6448 303.605 216.399 10.8564 147.35 -258.098 PRESSAVG: 44883500 15.353 18.0983 0.70716 18.0983 20.6798 9.10591 0.70716 9.10591 -11.0188 GPRESSAVG: 44883500 14.5548 19.1813 0.701004 15.6622 22.2117 6.11436 -2.77417 10.6978 -11.2439 TIMING: 44883500 CPU: 33487, 0.0083787/step Wall: 33487, 0.0083787/step, 11.9082 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44883500 1929.2278 10427.3758 6855.7484 91.4557 -68097.0451 -380.1311 0.0000 0.0000 22056.3965 -27116.9722 311.6901 -49173.3687 -26944.2172 311.7211 -16.3115 12.9043 310517.5787 8.3380 8.5076 LDB: ============= START OF LOAD BALANCING ============== 33489.3 LDB: ============== END OF LOAD BALANCING =============== 33489.3 LDB: =============== DONE WITH MIGRATION ================ 33489.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33489.6 LDB: Largest compute 952 load 0.039766 is 13.4% of average load 0.296933 LDB: Average compute 0.010192 is 3.4% of average load 0.296933 LDB: TIME 33489.6 LOAD: AVG 0.296933 MAX 0.317645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33489.6 LOAD: AVG 0.296933 MAX 0.317645 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33489.6 LOAD: AVG 0.296933 MAX 0.312841 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33489.6 LDB: =============== DONE WITH MIGRATION ================ 33489.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44884000 -629.172 -102.104 558.409 -102.104 -223.412 -54.7133 558.409 -54.7133 -640.799 GPRESSURE: 44884000 -497.299 -124.187 498.203 -12.2896 -245.347 -102.118 472.087 -86.4843 -691.956 PRESSAVG: 44884000 -53.8098 -28.1638 46.9796 -28.1638 32.447 7.87174 46.9796 7.87174 12.5317 GPRESSAVG: 44884000 -55.0046 -26.3086 45.718 -27.6772 34.6021 8.35225 47.3283 7.16776 13.0722 TIMING: 44884000 CPU: 33491.2, 0.0083623/step Wall: 33491.2, 0.0083623/step, 11.8838 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44884000 1899.9768 10420.5960 6858.5816 86.3725 -67525.1405 -798.9512 0.0000 0.0000 22100.7826 -26957.7824 312.3173 -49058.5649 -26792.9756 311.0651 -497.7942 -478.2009 310677.9402 -2.9437 -2.4434 PRESSURE: 44884500 -491.244 75.6401 99.6798 75.6401 24.0037 250.44 99.6798 250.44 8.61612 GPRESSURE: 44884500 -367.65 21.0697 169.001 63.0537 -83.348 235.649 163.312 314.213 20.1825 PRESSAVG: 44884500 8.25515 0.298381 136.214 0.298381 29.0057 38.619 136.214 38.619 -9.73952 GPRESSAVG: 44884500 6.84635 0.414037 136.844 -0.0951032 27.633 38.8962 136.955 39.237 -10.3232 TIMING: 44884500 CPU: 33495.4, 0.0083342/step Wall: 33495.4, 0.0083342/step, 11.8427 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44884500 1839.7955 10263.6575 6812.7668 88.5460 -67270.2266 -892.1350 0.0000 0.0000 21842.3242 -27315.2717 308.6649 -49157.5959 -27138.0741 310.5991 -152.8747 -143.6052 311014.9509 9.1738 8.0520 WRITING COORDINATES TO DCD FILE AT STEP 44885000 WRITING COORDINATES TO RESTART FILE AT STEP 44885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44885000 -25.7395 -215.145 414.351 -215.145 -188.23 -87.5362 414.351 -87.5362 207.1 GPRESSURE: 44885000 27.9428 -147.571 382.867 -45.496 -69.8705 132.014 434.366 -155.295 115.078 PRESSAVG: 44885000 -26.3355 -39.9962 91.0322 -39.9962 53.7399 -31.1024 91.0322 -31.1024 -42.2518 GPRESSAVG: 44885000 -24.8042 -38.5674 92.4338 -40.2132 51.8812 -32.4734 93.4377 -30.3679 -41.7533 TIMING: 44885000 CPU: 33499.6, 0.00846674/step Wall: 33499.6, 0.00846674/step, 12.0298 hours remaining, 3845.535156 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: 44885000 1890.1354 10324.2706 6901.6097 86.4975 -67615.0695 -682.4679 0.0000 0.0000 21912.1065 -27182.9175 309.6510 -49095.0241 -27010.0032 310.3539 -2.2900 24.3833 309977.9584 -4.9491 -4.8921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44885000 LDB: ============= START OF LOAD BALANCING ============== 33502.7 LDB: ============== END OF LOAD BALANCING =============== 33502.7 LDB: =============== DONE WITH MIGRATION ================ 33502.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33503 LDB: Largest compute 952 load 0.040656 is 13.7% of average load 0.297056 LDB: Average compute 0.010244 is 3.4% of average load 0.297056 LDB: TIME 33503 LOAD: AVG 0.297056 MAX 0.31817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33503.1 LOAD: AVG 0.297056 MAX 0.31817 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33503.1 LOAD: AVG 0.297056 MAX 0.313172 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33503.1 LDB: =============== DONE WITH MIGRATION ================ 33503.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44885500 -57.6456 -95.7842 43.5695 -95.7842 -190.206 -223.028 43.5695 -223.028 -182.521 GPRESSURE: 44885500 -125.558 -67.0074 232.58 161.445 -55.9553 -138.037 -46.7341 -151.894 -198.193 PRESSAVG: 44885500 -4.79267 4.88461 117.71 4.88461 -2.70353 13.1307 117.71 13.1307 4.11206 GPRESSAVG: 44885500 -6.37389 4.23714 118.617 4.87569 -2.42975 14.7331 116.051 12.3428 5.7103 TIMING: 44885500 CPU: 33503.9, 0.00846825/step Wall: 33503.9, 0.00846825/step, 12.0308 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44885500 1845.8162 10273.2386 6838.2670 72.4717 -67968.1943 -558.2313 0.0000 0.0000 22050.6047 -27446.0275 311.6082 -49496.6321 -27272.5799 309.9954 -143.4575 -126.5687 310557.0221 -1.1280 -1.0311 PRESSURE: 44886000 279.494 -4.48856 30.1502 -4.48856 774.177 -92.8065 30.1502 -92.8065 -36.5821 GPRESSURE: 44886000 437.667 171.008 -0.440363 194.011 462.933 -130.851 -11.8378 107.519 136.758 PRESSAVG: 44886000 -40.78 5.81421 65.2035 5.81421 -18.5478 41.3599 65.2035 41.3599 15.4777 GPRESSAVG: 44886000 -41.5837 5.52403 63.883 5.39692 -19.2868 39.5863 62.6938 40.7215 15.6469 TIMING: 44886000 CPU: 33508.1, 0.00841261/step Wall: 33508.1, 0.00841261/step, 11.9506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44886000 1860.1811 10437.6220 6883.4752 87.6538 -67763.9379 -680.9798 0.0000 0.0000 21801.8470 -27374.1386 308.0929 -49175.9857 -27204.3077 309.9707 339.0297 345.7858 309978.9556 -14.6167 -15.0745 PRESSURE: 44886500 -303.993 -15.6257 -117.755 -15.6257 245.397 -153.671 -117.755 -153.671 -374.854 GPRESSURE: 44886500 -171.266 142.231 -53.7405 -2.04811 213.474 -170.484 -174.006 -359.534 -447.35 PRESSAVG: 44886500 -9.74569 -76.3867 69.3205 -76.3867 54.0292 -25.5296 69.3205 -25.5296 -20.5378 GPRESSAVG: 44886500 -10.1286 -76.4845 69.685 -76.4063 54.1129 -25.9006 67.6865 -22.6689 -19.6236 TIMING: 44886500 CPU: 33512.3, 0.00843188/step Wall: 33512.3, 0.00843188/step, 11.9768 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44886500 1830.0883 10180.0757 6847.9488 78.0634 -68129.4269 -500.6658 0.0000 0.0000 22323.5966 -27370.3199 315.4660 -49693.9165 -27195.4895 310.5278 -144.4834 -135.0473 309174.2333 7.9152 8.1202 LDB: ============= START OF LOAD BALANCING ============== 33516.2 LDB: ============== END OF LOAD BALANCING =============== 33516.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33516.2 LDB: ============= START OF LOAD BALANCING ============== 33516.5 LDB: Largest compute 952 load 0.041694 is 14.1% of average load 0.295904 LDB: Average compute 0.010202 is 3.4% of average load 0.295904 LDB: TIME 33516.5 LOAD: AVG 0.295904 MAX 0.317783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33516.5 LOAD: AVG 0.295904 MAX 0.317783 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33516.5 LOAD: AVG 0.295904 MAX 0.311796 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33516.5 LDB: =============== DONE WITH MIGRATION ================ 33516.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44887000 15.503 -111.198 160.231 -111.198 -147.789 -597.441 160.231 -597.441 22.3785 GPRESSURE: 44887000 -9.53063 -104.769 132.313 50.2996 67.4845 -588.119 220.401 -520.361 -138.173 PRESSAVG: 44887000 20.8023 -21.2755 29.0477 -21.2755 23.1818 -11.8748 29.0477 -11.8748 8.83705 GPRESSAVG: 44887000 19.673 -23.5592 27.5406 -19.2461 23.5924 -11.4502 33.1245 -13.1694 8.07836 TIMING: 44887000 CPU: 33516.5, 0.00842245/step Wall: 33516.5, 0.00842245/step, 11.9622 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44887000 1881.4022 10487.7493 6819.8025 88.4742 -68014.6505 -472.9223 0.0000 0.0000 21899.1916 -27310.9530 309.4685 -49210.1447 -27148.2133 310.8672 -36.6357 -26.7396 311089.9548 17.6071 17.1146 PRESSURE: 44887500 -24.2459 16.4103 417.148 16.4103 -575.177 -33.1579 417.148 -33.1579 -326.547 GPRESSURE: 44887500 -198.795 -128.65 561.99 -45.0491 -445.136 -93.4469 329.74 104.154 -254.868 PRESSAVG: 44887500 55.5521 -14.1727 27.2543 -14.1727 -41.3681 2.99293 27.2543 2.99293 -3.90877 GPRESSAVG: 44887500 54.8425 -14.8959 27.6203 -13.9774 -39.6424 0.991763 27.2004 -1.27565 -3.19221 TIMING: 44887500 CPU: 33520.7, 0.00833636/step Wall: 33520.7, 0.00833636/step, 11.8388 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44887500 1905.2149 10363.2743 6880.9757 74.8183 -67769.0068 -789.4626 0.0000 0.0000 21859.6213 -27474.5648 308.9093 -49334.1861 -27300.6043 309.4905 -308.6568 -299.5998 310788.8870 3.4251 4.0026 PRESSURE: 44888000 151.592 303.904 -293.684 303.904 119.664 245.493 -293.684 245.493 455.772 GPRESSURE: 44888000 170.467 206.938 -149.756 324.732 209.302 143.845 -336.787 159.917 353.551 PRESSAVG: 44888000 -68.2246 -4.85441 32.5913 -4.85441 37.9129 18.5055 32.5913 18.5055 1.32906 GPRESSAVG: 44888000 -70.1471 -5.2411 31.3066 -4.11301 39.173 18.9142 34.0346 22.0653 1.12454 TIMING: 44888000 CPU: 33524.8, 0.00834908/step Wall: 33524.8, 0.00834909/step, 11.8557 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44888000 1852.1994 10246.3502 6804.8289 87.6562 -67568.8334 -693.3114 0.0000 0.0000 21881.3994 -27389.7108 309.2171 -49271.1101 -27219.9755 309.0438 242.3425 244.4403 310609.7538 -9.6609 -9.9499 LDB: ============= START OF LOAD BALANCING ============== 33529.6 LDB: ============== END OF LOAD BALANCING =============== 33529.6 LDB: =============== DONE WITH MIGRATION ================ 33529.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33529.9 LDB: Largest compute 754 load 0.040257 is 13.5% of average load 0.297257 LDB: Average compute 0.010224 is 3.4% of average load 0.297257 LDB: TIME 33529.9 LOAD: AVG 0.297257 MAX 0.322956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33529.9 LOAD: AVG 0.297257 MAX 0.322956 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33529.9 LOAD: AVG 0.297257 MAX 0.31331 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33529.9 LDB: =============== DONE WITH MIGRATION ================ 33529.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44888500 319.992 209.768 505.744 209.768 260.089 335.114 505.744 335.114 244.441 GPRESSURE: 44888500 244.681 213.632 426.64 260.931 370.77 155.515 458.04 382.325 242.982 PRESSAVG: 44888500 -41.9147 55.8512 -25.4437 55.8512 0.0696522 37.8708 -25.4437 37.8708 -23.8807 GPRESSAVG: 44888500 -41.5816 54.8144 -24.9667 54.8222 -0.198703 38.0495 -25.4285 37.1054 -22.9039 TIMING: 44888500 CPU: 33529, 0.00841786/step Wall: 33529, 0.00841786/step, 11.9522 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44888500 1847.5451 10441.3977 6854.7171 83.4753 -68020.0434 -584.8172 0.0000 0.0000 21820.3768 -27557.3486 308.3548 -49377.7255 -27396.7168 308.8065 274.8406 286.1443 309739.0272 -21.9086 -21.5614 PRESSURE: 44889000 -366.025 10.5259 135.532 10.5259 -150.132 -311.118 135.532 -311.118 -72.1403 GPRESSURE: 44889000 -281.267 77.0601 189.539 -98.7164 -95.3174 -208.393 227.935 -393.977 -158.981 PRESSAVG: 44889000 -79.8518 23.712 -15.8022 23.712 97.0834 -48.566 -15.8022 -48.566 -0.61951 GPRESSAVG: 44889000 -78.0186 24.0676 -14.0219 24.1642 96.6755 -47.7634 -14.9785 -46.8576 -0.479198 TIMING: 44889000 CPU: 33533.2, 0.00836845/step Wall: 33533.2, 0.00836845/step, 11.8809 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44889000 1874.0936 10377.8978 6856.0873 89.3145 -68041.4656 -660.0922 0.0000 0.0000 21944.6806 -27559.4840 310.1114 -49504.1646 -27395.1081 309.4488 -196.0992 -178.5216 310366.8252 5.5373 6.0592 PRESSURE: 44889500 181.224 55.22 25.9875 55.22 -121.893 342.268 25.9875 342.268 -7.00935 GPRESSURE: 44889500 113.701 -13.6544 -24.7101 132.437 7.29469 371.024 245.179 151.482 -32.1563 PRESSAVG: 44889500 30.0846 9.62627 29.0517 9.62627 5.03296 -36.0052 29.0517 -36.0052 0.928065 GPRESSAVG: 44889500 29.1058 7.75244 28.7093 12.2253 4.68485 -37.0328 29.4586 -36.0992 0.679796 TIMING: 44889500 CPU: 33537.4, 0.00839491/step Wall: 33537.4, 0.00839491/step, 11.9173 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44889500 1900.8264 10393.5681 6814.2300 84.1697 -67983.3849 -675.2214 0.0000 0.0000 21750.4263 -27715.3857 307.3663 -49465.8120 -27547.1374 309.2181 17.4408 29.6131 310664.9969 12.0152 11.4902 LDB: ============= START OF LOAD BALANCING ============== 33543.1 LDB: ============== END OF LOAD BALANCING =============== 33543.1 LDB: =============== DONE WITH MIGRATION ================ 33543.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33543.4 LDB: Largest compute 754 load 0.038386 is 12.9% of average load 0.297141 LDB: Average compute 0.010219 is 3.4% of average load 0.297141 LDB: TIME 33543.4 LOAD: AVG 0.297141 MAX 0.322093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33543.4 LOAD: AVG 0.297141 MAX 0.322093 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33543.4 LOAD: AVG 0.297141 MAX 0.313252 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33543.4 LDB: =============== DONE WITH MIGRATION ================ 33543.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44890000 WRITING COORDINATES TO RESTART FILE AT STEP 44890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44890000 349.502 190.692 -138.381 190.692 -76.4108 -43.2049 -138.381 -43.2049 -126.97 GPRESSURE: 44890000 264.728 144.301 -24.8696 179.26 31.5557 -90.561 -314.137 -42.3903 -32.973 PRESSAVG: 44890000 -54.0096 -4.04215 -18.2531 -4.04215 63.3596 -60.9997 -18.2531 -60.9997 34.6775 GPRESSAVG: 44890000 -53.5123 -3.01538 -18.2595 -4.26999 63.3098 -61.9898 -17.4291 -60.1066 36.1339 TIMING: 44890000 CPU: 33541.7, 0.0085229/step Wall: 33541.7, 0.0085229/step, 12.0978 hours remaining, 3845.535156 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: 44890000 1860.2639 10287.2495 6823.2221 89.4116 -67909.4939 -792.8377 0.0000 0.0000 21871.1080 -27771.0764 309.0717 -49642.1844 -27597.6923 307.9430 48.7073 87.7702 310684.6253 14.6758 15.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44890000 PRESSURE: 44890500 -840.155 441.14 551.481 441.14 -380.017 389.826 551.481 389.826 -198.47 GPRESSURE: 44890500 -735.285 301.519 704.339 203.663 -344.202 401.12 434.302 250.834 -198.688 PRESSAVG: 44890500 11.3796 -24.45 18.3199 -24.45 15.413 9.75286 18.3199 9.75286 -3.98115 GPRESSAVG: 44890500 10.9254 -25.7298 17.2067 -23.986 16.1906 8.74874 17.4402 7.53304 -2.0472 TIMING: 44890500 CPU: 33545.9, 0.00838533/step Wall: 33545.9, 0.00838533/step, 11.9014 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44890500 1850.0781 10325.7027 6846.7130 76.7349 -67746.0616 -774.1218 0.0000 0.0000 21835.3169 -27585.6378 308.5659 -49420.9547 -27411.2525 307.4287 -472.8809 -426.0584 311332.6858 7.6038 8.3563 PRESSURE: 44891000 -319.9 -44.8201 -232.352 -44.8201 -306.668 -687.825 -232.352 -687.825 -529.319 GPRESSURE: 44891000 -388.065 -6.97351 -276.001 44.2536 -324.752 -564.489 -45.7065 -672.387 -347.32 PRESSAVG: 44891000 5.0724 -31.3469 44.1313 -31.3469 7.23292 28.6418 44.1313 28.6418 19.077 GPRESSAVG: 44891000 5.07417 -28.0849 41.8056 -33.5332 9.80612 28.4095 45.4886 32.6127 18.3464 TIMING: 44891000 CPU: 33550.1, 0.00842823/step Wall: 33550.1, 0.00842823/step, 11.9611 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44891000 1845.0997 10326.9614 6849.1333 74.6674 -67886.8348 -546.7247 0.0000 0.0000 21826.1039 -27511.5937 308.4357 -49337.6976 -27329.7749 308.4659 -385.2956 -353.3792 311912.0088 10.4608 11.0756 PRESSURE: 44891500 47.0745 193.074 160.778 193.074 -143.027 -17.826 160.778 -17.826 379.117 GPRESSURE: 44891500 103.614 176.877 243.408 194.006 -206.728 -57.3993 -99.2062 73.3811 380.268 PRESSAVG: 44891500 9.58809 -45.4734 3.86592 -45.4734 61.745 -23.7579 3.86592 -23.7579 15.7194 GPRESSAVG: 44891500 9.88976 -43.5933 2.32993 -43.2254 60.3439 -25.8073 5.32306 -25.2111 15.6845 TIMING: 44891500 CPU: 33554.3, 0.00850726/step Wall: 33554.3, 0.00850726/step, 12.072 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44891500 1809.7270 10420.9073 6791.0483 89.4274 -67916.6910 -733.4040 0.0000 0.0000 21926.6078 -27612.3774 309.8560 -49538.9851 -27443.7581 308.7084 94.3883 92.3849 310128.5544 29.0175 28.6394 LDB: ============= START OF LOAD BALANCING ============== 33556.6 LDB: ============== END OF LOAD BALANCING =============== 33556.6 LDB: =============== DONE WITH MIGRATION ================ 33556.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33556.9 LDB: Largest compute 952 load 0.039228 is 13.2% of average load 0.296945 LDB: Average compute 0.010228 is 3.4% of average load 0.296945 LDB: TIME 33556.9 LOAD: AVG 0.296945 MAX 0.325143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33556.9 LOAD: AVG 0.296945 MAX 0.325143 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33556.9 LOAD: AVG 0.296945 MAX 0.312941 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33556.9 LDB: =============== DONE WITH MIGRATION ================ 33556.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44892000 193.358 -202.288 37.5028 -202.288 -369.343 18.831 37.5028 18.831 -514.159 GPRESSURE: 44892000 162.426 -201.414 -11.5396 -349.182 -310.503 138.028 -160.503 143.522 -538.437 PRESSAVG: 44892000 -0.769172 25.49 -48.4117 25.49 7.06997 -28.6429 -48.4117 -28.6429 -7.48572 GPRESSAVG: 44892000 -1.47975 23.8857 -47.4307 27.051 7.37104 -28.8279 -50.8208 -29.8197 -5.82722 TIMING: 44892000 CPU: 33558.5, 0.00840851/step Wall: 33558.5, 0.00840851/step, 11.9307 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44892000 1859.0247 10272.8909 6825.4898 77.4631 -68082.3480 -601.0857 0.0000 0.0000 21990.0703 -27658.4950 310.7528 -49648.5652 -27489.1974 308.4185 -230.0480 -228.8379 310556.1537 -0.3950 0.0214 PRESSURE: 44892500 147.29 -339.769 -155.56 -339.769 434.562 -85.7195 -155.56 -85.7195 595.016 GPRESSURE: 44892500 219.838 -113.048 -291.121 -320.333 366.368 -294.444 -250.098 -202.061 617.911 PRESSAVG: 44892500 -2.73793 30.3995 15.7609 30.3995 79.4224 -31.2601 15.7609 -31.2601 -8.7085 GPRESSAVG: 44892500 -1.9566 31.3938 15.1591 29.0322 79.1654 -31.1963 16.3999 -30.568 -10.513 TIMING: 44892500 CPU: 33562.7, 0.00839693/step Wall: 33562.7, 0.00839693/step, 11.9131 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44892500 1825.4569 10375.8821 6809.9061 92.6033 -67761.4969 -609.2352 0.0000 0.0000 21755.4261 -27511.4577 307.4369 -49266.8838 -27337.1763 308.2787 392.2893 401.3723 309527.2227 22.6587 22.2319 PRESSURE: 44893000 -241.687 -305.126 -4.50992 -305.126 -170.936 -86.3367 -4.50992 -86.3367 861.264 GPRESSURE: 44893000 -232.28 -419.315 -252.99 -407.966 -81.1775 -156.006 -110.899 9.99258 710.886 PRESSAVG: 44893000 -43.9959 -61.9933 -10.9205 -61.9933 39.2807 -61.4624 -10.9205 -61.4624 -13.717 GPRESSAVG: 44893000 -44.3022 -62.2861 -10.1529 -61.5578 39.0126 -58.7161 -9.0691 -59.6533 -12.907 TIMING: 44893000 CPU: 33566.9, 0.00836154/step Wall: 33566.9, 0.00836154/step, 11.8618 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44893000 1809.9660 10354.8712 6823.8954 84.4591 -67809.5099 -558.1946 0.0000 0.0000 21884.1556 -27410.3571 309.2561 -49294.5128 -27237.7775 309.4545 149.5466 132.4761 310862.9477 -6.1441 -6.0655 LDB: ============= START OF LOAD BALANCING ============== 33570 LDB: ============== END OF LOAD BALANCING =============== 33570 LDB: =============== DONE WITH MIGRATION ================ 33570 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33570.3 LDB: Largest compute 2950 load 0.040177 is 13.6% of average load 0.296335 LDB: Average compute 0.010187 is 3.4% of average load 0.296335 LDB: TIME 33570.3 LOAD: AVG 0.296335 MAX 0.326889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33570.4 LOAD: AVG 0.296335 MAX 0.326889 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33570.4 LOAD: AVG 0.296335 MAX 0.312522 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33570.4 LDB: =============== DONE WITH MIGRATION ================ 33570.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44893500 -222.819 -100.442 -96.4364 -100.442 -7.52496 57.1206 -96.4364 57.1206 -59.299 GPRESSURE: 44893500 -78.6186 -233.053 -168.315 -47.5815 -53.0809 40.5214 -147.05 -97.6034 -104.089 PRESSAVG: 44893500 33.6978 10.4526 8.0217 10.4526 19.9814 10.8151 8.0217 10.8151 -1.46004 GPRESSAVG: 44893500 34.5828 7.63278 7.21361 10.6874 20.333 10.1649 8.07748 10.4435 -1.41868 TIMING: 44893500 CPU: 33571.1, 0.00842324/step Wall: 33571.1, 0.00842324/step, 11.9481 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44893500 1890.8639 10249.9277 6866.9111 89.6118 -67639.8757 -735.5658 0.0000 0.0000 21968.6929 -27309.4341 310.4507 -49278.1270 -27128.2371 310.0283 -96.5476 -78.5962 311696.2331 17.4064 17.8324 PRESSURE: 44894000 15.1843 -531.519 368.574 -531.519 479.301 -21.5711 368.574 -21.5711 278.077 GPRESSURE: 44894000 -136.491 -474.996 375.684 -373.57 579.469 30.355 382.237 -106.364 338.016 PRESSAVG: 44894000 -37.6053 -78.4201 -11.3498 -78.4201 86.1704 18.0247 -11.3498 18.0247 11.9866 GPRESSAVG: 44894000 -37.8656 -77.4031 -10.0369 -78.8602 86.2869 20.4586 -12.8312 17.1107 12.2845 TIMING: 44894000 CPU: 33575.3, 0.00838019/step Wall: 33575.3, 0.00838019/step, 11.8859 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44894000 1882.2519 10362.1101 6806.1427 75.2214 -68002.4929 -397.1023 0.0000 0.0000 22064.2072 -27209.6618 311.8005 -49273.8691 -27030.7005 310.1554 257.5208 260.3314 310480.4713 20.1839 20.2353 PRESSURE: 44894500 -105.183 104.922 3.60909 104.922 -265.823 16.8699 3.60909 16.8699 -116.641 GPRESSURE: 44894500 -108.616 219.334 -57.7931 104.254 -396.287 21.6028 28.4324 35.3024 39.217 PRESSAVG: 44894500 -48.2887 1.66988 5.09236 1.66988 102.134 38.0915 5.09236 38.0915 34.6639 GPRESSAVG: 44894500 -47.1375 4.188 3.24189 1.70378 102.444 37.2036 5.34981 41.3674 34.9385 TIMING: 44894500 CPU: 33579.5, 0.00843131/step Wall: 33579.5, 0.00843131/step, 11.9572 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44894500 1838.7462 10488.2953 6849.5367 78.5912 -67656.1229 -806.1031 0.0000 0.0000 21976.3076 -27230.7491 310.5583 -49207.0567 -27064.5965 310.7144 -162.5490 -155.2288 310807.8505 29.5032 30.0818 LDB: ============= START OF LOAD BALANCING ============== 33583.5 LDB: ============== END OF LOAD BALANCING =============== 33583.5 LDB: =============== DONE WITH MIGRATION ================ 33583.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33583.8 LDB: Largest compute 138 load 0.039853 is 13.4% of average load 0.296531 LDB: Average compute 0.010228 is 3.4% of average load 0.296531 LDB: TIME 33583.8 LOAD: AVG 0.296531 MAX 0.322522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33583.8 LOAD: AVG 0.296531 MAX 0.322522 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33583.8 LOAD: AVG 0.296531 MAX 0.312328 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33583.8 LDB: =============== DONE WITH MIGRATION ================ 33583.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44895000 WRITING COORDINATES TO RESTART FILE AT STEP 44895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44895000 -538.575 8.67101 -54.7746 8.67101 -473.403 127.194 -54.7746 127.194 -207.146 GPRESSURE: 44895000 -595.517 -110.494 -3.9134 110.317 -335.081 223.989 126.982 16.4407 -216.829 PRESSAVG: 44895000 -30.8225 -26.8223 17.7048 -26.8223 18.7415 25.1499 17.7048 25.1499 24.9491 GPRESSAVG: 44895000 -31.8137 -26.8428 16.1059 -26.4135 19.5508 24.0517 15.9897 25.3957 24.7017 TIMING: 44895000 CPU: 33583.8, 0.00843228/step Wall: 33583.8, 0.00843227/step, 11.9574 hours remaining, 3845.535156 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: 44895000 1956.0684 10454.2204 6825.6961 74.5446 -67825.2174 -620.4225 0.0000 0.0000 21848.1145 -27286.9958 308.7467 -49135.1103 -27119.0661 311.1378 -406.3746 -382.4759 310031.8158 4.2894 4.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44895000 PRESSURE: 44895500 233.767 -3.12205 12.7188 -3.12205 -362.388 -290.538 12.7188 -290.538 -373.559 GPRESSURE: 44895500 210.42 187.166 -129.15 -89.8115 -341.508 -293.927 -94.7695 -229.988 -280.071 PRESSAVG: 44895500 -63.2348 -15.3241 -12.008 -15.3241 20.5489 20.6907 -12.008 20.6907 2.66554 GPRESSAVG: 44895500 -62.8825 -15.7987 -11.1531 -17.3568 19.915 20.4122 -9.84648 20.0209 3.02628 TIMING: 44895500 CPU: 33587.9, 0.00836175/step Wall: 33587.9, 0.00836175/step, 11.8563 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44895500 1838.6134 10280.3129 6756.5933 84.6074 -67574.2717 -728.6461 0.0000 0.0000 22073.4553 -27269.3355 311.9311 -49342.7908 -27101.1708 310.2586 -167.3934 -137.0531 311170.0479 -13.3401 -13.3137 PRESSURE: 44896000 378.072 51.1376 -220.371 51.1376 -182.204 -69.3312 -220.371 -69.3312 148.954 GPRESSURE: 44896000 344.232 42.8883 -345.489 -14.7782 108.043 -110.69 -162.353 111.811 -70.4793 PRESSAVG: 44896000 -3.07966 26.6147 -11.5432 26.6147 -18.5749 21.4132 -11.5432 21.4132 15.8425 GPRESSAVG: 44896000 0.89166 26.0053 -11.7015 27.1995 -18.2375 22.2868 -12.7504 19.2558 15.1348 TIMING: 44896000 CPU: 33592.1, 0.0083296/step Wall: 33592.1, 0.0083296/step, 11.8095 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44896000 1862.5057 10250.9655 6808.6725 83.1740 -67608.0173 -667.3369 0.0000 0.0000 21800.7041 -27469.3323 308.0768 -49270.0364 -27303.9949 309.6187 114.9405 127.2655 311919.8055 -1.9374 -0.7370 LDB: ============= START OF LOAD BALANCING ============== 33596.8 LDB: ============== END OF LOAD BALANCING =============== 33596.8 LDB: =============== DONE WITH MIGRATION ================ 33596.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33597.2 LDB: Largest compute 2950 load 0.039979 is 13.4% of average load 0.297537 LDB: Average compute 0.010204 is 3.4% of average load 0.297537 LDB: TIME 33597.2 LOAD: AVG 0.297537 MAX 0.321794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33597.2 LOAD: AVG 0.297537 MAX 0.321794 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33597.2 LOAD: AVG 0.297537 MAX 0.313832 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33597.2 LDB: =============== DONE WITH MIGRATION ================ 33597.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44896500 -8.16087 -31.7058 -233.391 -31.7058 -139.899 -414.263 -233.391 -414.263 85.8002 GPRESSURE: 44896500 -134.688 -13.7748 -220.953 21.6415 -20.4869 -218.639 48.1721 -218.33 220.311 PRESSAVG: 44896500 -0.111881 17.6127 42.2141 17.6127 30.281 26.0854 42.2141 26.0854 -9.49372 GPRESSAVG: 44896500 -0.580284 17.5526 42.7689 18.5991 30.1958 24.9902 44.1824 27.0464 -7.17224 TIMING: 44896500 CPU: 33596.3, 0.00838892/step Wall: 33596.3, 0.00838892/step, 11.8925 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44896500 1833.9428 10274.5709 6811.8805 79.7989 -67626.3958 -663.0178 0.0000 0.0000 21963.5259 -27325.6946 310.3777 -49289.2205 -27164.2931 308.9211 -20.7532 21.7120 311534.2834 6.8918 7.4811 PRESSURE: 44897000 -197.855 -305.931 96.7665 -305.931 325.289 -475.116 96.7665 -475.116 440.567 GPRESSURE: 44897000 -192.923 -47.9807 167.22 -330.159 439.3 -344.341 -104.19 -464.859 358.574 PRESSAVG: 44897000 0.138093 12.2907 16.2312 12.2907 35.6127 -37.14 16.2312 -37.14 30.6382 GPRESSAVG: 44897000 1.06568 12.0778 16.4947 13.5657 37.4611 -37.3301 14.4858 -37.2814 30.8513 TIMING: 44897000 CPU: 33600.5, 0.00839195/step Wall: 33600.5, 0.00839196/step, 11.8956 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44897000 1863.2773 10243.7211 6864.6807 72.2966 -67397.0769 -918.2314 0.0000 0.0000 21976.7795 -27294.5531 310.5650 -49271.3326 -27119.8610 310.6281 189.3336 201.6502 310170.2379 22.1297 23.1260 PRESSURE: 44897500 -456.975 -104.6 79.7383 -104.6 490.738 -106.707 79.7383 -106.707 274.949 GPRESSURE: 44897500 -377.831 52.5565 91.9239 -260.539 631.302 12.3869 53.4041 -334.246 118.202 PRESSAVG: 44897500 -89.8301 20.2416 -22.8589 20.2416 106.948 35.7478 -22.8589 35.7478 20.7322 GPRESSAVG: 44897500 -89.8682 20.6681 -21.8066 20.4968 107.406 32.1823 -21.793 33.283 21.4687 TIMING: 44897500 CPU: 33604.7, 0.0084087/step Wall: 33604.7, 0.00840869/step, 11.9182 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44897500 1852.9671 10363.5187 6844.5322 83.6957 -67702.8453 -697.9291 0.0000 0.0000 22001.1689 -27254.8918 310.9096 -49256.0607 -27079.2606 309.4561 102.9037 123.8913 309847.4599 12.6168 13.0021 LDB: ============= START OF LOAD BALANCING ============== 33610.3 LDB: ============== END OF LOAD BALANCING =============== 33610.3 LDB: =============== DONE WITH MIGRATION ================ 33610.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33610.7 LDB: Largest compute 952 load 0.040481 is 13.6% of average load 0.297637 LDB: Average compute 0.010222 is 3.4% of average load 0.297637 LDB: TIME 33610.7 LOAD: AVG 0.297637 MAX 0.323513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33610.7 LOAD: AVG 0.297637 MAX 0.323513 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33610.7 LOAD: AVG 0.297637 MAX 0.313549 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33610.7 LDB: =============== DONE WITH MIGRATION ================ 33610.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44898000 -483.315 -256.503 -59.1494 -256.503 121.271 234.536 -59.1494 234.536 -335.169 GPRESSURE: 44898000 -541.91 -108.155 -107.334 -401.96 141.734 290.168 -60.182 -89.0755 -222.79 PRESSAVG: 44898000 -57.1668 12.111 -39.1122 12.111 65.8278 -19.4532 -39.1122 -19.4532 -0.558686 GPRESSAVG: 44898000 -57.3901 11.3371 -39.957 13.87 66.5009 -21.2496 -40.478 -19.1344 0.346027 TIMING: 44898000 CPU: 33608.9, 0.00847922/step Wall: 33608.9, 0.00847922/step, 12.0169 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44898000 1887.1720 10323.9207 6855.9016 90.5375 -67676.3069 -600.3747 0.0000 0.0000 21843.1212 -27276.0286 308.6762 -49119.1498 -27097.8754 310.5298 -232.4043 -207.6553 310453.2963 2.7008 3.1523 PRESSURE: 44898500 131.465 -85.9261 148.379 -85.9261 44.0819 -356.12 148.379 -356.12 196.038 GPRESSURE: 44898500 238.354 5.3928 -16.6096 57.7605 7.50099 -367.054 276.008 -258.122 221.389 PRESSAVG: 44898500 -65.9122 56.5806 -28.7689 56.5806 43.5751 18.4971 -28.7689 18.4971 1.55963 GPRESSAVG: 44898500 -65.3241 57.601 -31.0012 58.1969 41.9774 16.7026 -31.1539 18.5965 2.10394 TIMING: 44898500 CPU: 33613.1, 0.00832356/step Wall: 33613.1, 0.00832356/step, 11.7952 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44898500 1889.3481 10370.2770 6864.2251 78.4102 -67708.1949 -680.5666 0.0000 0.0000 22109.0110 -27077.4901 312.4336 -49186.5011 -26909.9878 310.1941 123.8614 155.7480 311372.1260 -6.9258 -7.0809 PRESSURE: 44899000 -230.583 445.933 275.466 445.933 -199.48 -173.242 275.466 -173.242 465.955 GPRESSURE: 44899000 -289.729 482.41 413.733 467.684 12.1855 -128.305 272.525 -294.969 332.535 PRESSAVG: 44899000 -72.0503 32.2471 -24.3565 32.2471 29.1196 19.7677 -24.3565 19.7677 1.24542 GPRESSAVG: 44899000 -72.5886 32.9242 -23.9304 31.8274 29.3416 19.4777 -23.9939 18.7006 0.631619 TIMING: 44899000 CPU: 33617.3, 0.00835076/step Wall: 33617.3, 0.00835076/step, 11.8326 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44899000 1872.4674 10372.8445 6860.6174 79.9930 -67754.3134 -531.2300 0.0000 0.0000 22243.6296 -26855.9915 314.3360 -49099.6211 -26683.7280 311.3937 11.9639 18.3304 311656.4938 -13.8951 -14.2051 PRESSURE: 44899500 138.96 191.247 24.928 191.247 17.5634 -377.202 24.928 -377.202 -123.126 GPRESSURE: 44899500 153.494 229.062 -228.886 237.485 143.602 -302.718 -41.519 -390.626 -207.223 PRESSAVG: 44899500 -17.8751 73.2506 26.1687 73.2506 1.34306 28.2828 26.1687 28.2828 -9.9595 GPRESSAVG: 44899500 -18.2858 74.7242 26.8605 74.5808 -0.237601 29.096 28.6074 26.9534 -10.0112 TIMING: 44899500 CPU: 33621.5, 0.00837859/step Wall: 33621.5, 0.00837859/step, 11.8708 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44899500 1872.5159 10325.6451 6875.3592 86.8397 -67848.4377 -615.9339 0.0000 0.0000 22152.9808 -27151.0310 313.0550 -49304.0117 -26978.9717 311.6022 11.1325 29.9579 311489.8595 -8.8305 -9.5115 LDB: ============= START OF LOAD BALANCING ============== 33623.7 LDB: ============== END OF LOAD BALANCING =============== 33623.7 LDB: =============== DONE WITH MIGRATION ================ 33623.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33624 LDB: Largest compute 138 load 0.039309 is 13.3% of average load 0.295730 LDB: Average compute 0.010178 is 3.4% of average load 0.295730 LDB: TIME 33624 LOAD: AVG 0.29573 MAX 0.321396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33624 LOAD: AVG 0.29573 MAX 0.321396 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33624 LOAD: AVG 0.29573 MAX 0.311876 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33624 LDB: =============== DONE WITH MIGRATION ================ 33624 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44900000 WRITING COORDINATES TO RESTART FILE AT STEP 44900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44900000 -794.952 -7.16765 -158.17 -7.16765 19.0143 -334.442 -158.17 -334.442 260.154 GPRESSURE: 44900000 -690.198 92.5496 -192.726 20.7596 42.5998 -457.964 -338.12 -486.361 216.44 PRESSAVG: 44900000 -39.9727 45.5897 8.98569 45.5897 50.1288 37.3183 8.98569 37.3183 8.27302 GPRESSAVG: 44900000 -39.5467 46.0078 8.3748 45.0271 49.2076 36.387 8.57497 37.097 8.60629 TIMING: 44900000 CPU: 33625.7, 0.00838324/step Wall: 33625.7, 0.00838323/step, 11.8762 hours remaining, 3845.535156 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: 44900000 1891.7865 10292.3174 6861.2416 82.2520 -67725.4563 -599.7750 0.0000 0.0000 21894.8283 -27302.8054 309.4069 -49197.6337 -27137.1361 309.9695 -171.9277 -143.7192 311337.0915 6.1430 6.0891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44900000 PRESSURE: 44900500 -180.665 -218.599 -165.892 -218.599 209.156 34.6411 -165.892 34.6411 486.086 GPRESSURE: 44900500 18.2712 -207.972 33.1301 -139.679 134.799 105.726 -147.468 36.5732 457.213 PRESSAVG: 44900500 19.0983 3.65371 67.814 3.65371 28.4792 15.2602 67.814 15.2602 -1.9989 GPRESSAVG: 44900500 19.9472 4.42959 69.8349 3.02893 28.3571 17.7228 68.0325 14.8273 -3.12519 TIMING: 44900500 CPU: 33629.9, 0.00842335/step Wall: 33629.9, 0.00842335/step, 11.9319 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44900500 1918.7864 10265.0359 6841.4805 89.4186 -67920.7894 -420.2172 0.0000 0.0000 21735.5631 -27490.7221 307.1562 -49226.2852 -27321.2047 309.2785 171.5256 203.4277 311201.2879 15.1929 15.0597 PRESSURE: 44901000 71.8584 247.638 -155.331 247.638 666.038 296.423 -155.331 296.423 -733.344 GPRESSURE: 44901000 195.967 264.401 -256.59 244.305 351.811 195.219 -208.714 151.627 -507.913 PRESSAVG: 44901000 -91.8617 -2.6734 9.10426 -2.6734 16.9035 41.4722 9.10426 41.4722 -17.4368 GPRESSAVG: 44901000 -91.5949 -5.0515 7.31228 -4.77205 18.1157 40.7897 5.84806 41.5733 -15.9357 TIMING: 44901000 CPU: 33634.1, 0.00853842/step Wall: 33634.1, 0.00853842/step, 12.0937 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44901000 1916.2196 10306.3991 6845.4960 73.4603 -67454.9854 -699.7345 0.0000 0.0000 22023.3296 -26989.8154 311.2228 -49013.1450 -26824.3998 310.3983 1.5175 13.2883 311247.9824 -30.7984 -29.8049 LDB: ============= START OF LOAD BALANCING ============== 33637.2 LDB: ============== END OF LOAD BALANCING =============== 33637.2 LDB: =============== DONE WITH MIGRATION ================ 33637.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33637.6 LDB: Largest compute 2950 load 0.039082 is 13.2% of average load 0.297114 LDB: Average compute 0.010214 is 3.4% of average load 0.297114 LDB: TIME 33637.6 LOAD: AVG 0.297114 MAX 0.321047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33637.6 LOAD: AVG 0.297114 MAX 0.321047 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33637.6 LOAD: AVG 0.297114 MAX 0.313318 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33637.6 LDB: =============== DONE WITH MIGRATION ================ 33637.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44901500 27.6762 50.4295 -307.389 50.4295 52.0559 -107.207 -307.389 -107.207 154.473 GPRESSURE: 44901500 56.7815 -64.1002 -464.435 26.4118 130.26 -199.796 -177.275 -211.242 145.689 PRESSAVG: 44901500 7.59944 13.0671 10.3849 13.0671 -19.6765 -18.9447 10.3849 -18.9447 -4.31779 GPRESSAVG: 44901500 8.11749 12.8105 9.92546 12.3598 -18.7893 -17.4038 10.8636 -17.4634 -5.09302 TIMING: 44901500 CPU: 33638.3, 0.00840629/step Wall: 33638.3, 0.00840629/step, 11.9054 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44901500 1864.3735 10426.2986 6872.8708 83.2656 -67462.1970 -593.0873 0.0000 0.0000 22078.2509 -26730.2250 311.9989 -48808.4758 -26558.9720 311.7157 78.0683 110.9104 312291.2212 -5.4650 -5.2549 PRESSURE: 44902000 -112.127 -113.586 266.673 -113.586 552.091 -232.105 266.673 -232.105 -114.999 GPRESSURE: 44902000 -13.3427 -74.9872 486.484 38.0552 543.925 -64.0657 397.089 -201.225 -185.222 PRESSAVG: 44902000 -69.6676 15.5337 57.1841 15.5337 34.754 -1.94409 57.1841 -1.94409 -22.8829 GPRESSAVG: 44902000 -70.8808 14.3562 59.3126 14.1036 36.5583 -1.97656 57.4035 -1.05143 -23.1086 TIMING: 44902000 CPU: 33642.5, 0.00832592/step Wall: 33642.5, 0.00832592/step, 11.7904 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44902000 1866.5416 10270.7894 6827.1583 81.5673 -67351.4091 -756.0349 0.0000 0.0000 22262.9335 -26798.4538 314.6088 -49061.3873 -26615.2564 312.5640 108.3217 115.1202 310678.1247 -19.2655 -19.1437 PRESSURE: 44902500 -196.885 -237.819 339.16 -237.819 115.987 -43.1027 339.16 -43.1027 -297.6 GPRESSURE: 44902500 -181.695 -91.4977 529.912 -207.438 167.189 -28.2769 353.269 32.2809 -288.796 PRESSAVG: 44902500 28.3564 -55.7859 7.01771 -55.7859 -4.56029 20.2509 7.01771 20.2509 -10.6926 GPRESSAVG: 44902500 28.0736 -55.4217 6.90256 -54.3066 -3.90791 21.992 5.20981 17.1288 -10.0736 TIMING: 44902500 CPU: 33646.7, 0.00842116/step Wall: 33646.7, 0.00842115/step, 11.9241 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44902500 1878.4631 10537.5928 6896.0111 77.6366 -67486.3709 -784.4992 0.0000 0.0000 22040.8039 -26840.3625 311.4697 -48881.1664 -26671.1627 313.0676 -126.1659 -101.1007 310606.3061 4.3678 4.6974 LDB: ============= START OF LOAD BALANCING ============== 33650.6 LDB: ============== END OF LOAD BALANCING =============== 33650.6 LDB: =============== DONE WITH MIGRATION ================ 33650.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33651 LDB: Largest compute 131 load 0.040286 is 13.6% of average load 0.296675 LDB: Average compute 0.010216 is 3.4% of average load 0.296675 LDB: TIME 33651 LOAD: AVG 0.296675 MAX 0.326701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33651 LOAD: AVG 0.296675 MAX 0.326701 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33651 LOAD: AVG 0.296675 MAX 0.312761 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33651 LDB: =============== DONE WITH MIGRATION ================ 33651 Info: useSync: 1 useProxySync: 0 PRESSURE: 44903000 -107.059 89.8836 383.917 89.8836 91.2332 -329.415 383.917 -329.415 -332.473 GPRESSURE: 44903000 -98.9818 134.786 140.665 -16.3983 106.487 -193.429 278.811 -235.488 -370.368 PRESSAVG: 44903000 16.77 20.3013 70.9722 20.3013 -7.38767 -0.498325 70.9722 -0.498325 6.46143 GPRESSAVG: 44903000 16.4999 20.8282 68.3547 20.3171 -3.01325 0.195774 71.9777 -1.33166 6.13989 TIMING: 44903000 CPU: 33650.9, 0.0083849/step Wall: 33650.9, 0.0083849/step, 11.8716 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44903000 1899.6365 10548.2324 6877.5972 88.4811 -67707.0085 -642.5290 0.0000 0.0000 21859.6265 -27075.9639 308.9094 -48935.5904 -26910.0823 312.0524 -116.0997 -120.9544 310682.9342 5.2813 6.5422 PRESSURE: 44903500 111.272 62.8699 -120.954 62.8699 -187.978 149.21 -120.954 149.21 -164.49 GPRESSURE: 44903500 28.9533 -87.288 -156.366 33.3726 -113.414 239.539 -30.2234 -9.62699 -63.599 PRESSAVG: 44903500 -51.5936 1.40075 -16.5988 1.40075 65.4122 -42.999 -16.5988 -42.999 -0.365028 GPRESSAVG: 44903500 -49.9874 -0.0576227 -16.4572 4.03933 64.7453 -44.2881 -15.1676 -41.3164 -0.856029 TIMING: 44903500 CPU: 33655.1, 0.00835064/step Wall: 33655.1, 0.00835064/step, 11.822 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44903500 1825.9807 10272.7606 6812.6915 87.1013 -67858.5747 -557.6663 0.0000 0.0000 21749.3428 -27668.3641 307.3509 -49417.7069 -27494.6637 309.3956 -80.3986 -49.3532 310294.0439 4.4845 4.6339 PRESSURE: 44904000 -243.683 75.8509 -296.828 75.8509 -533.037 241.265 -296.828 241.265 -15.8556 GPRESSURE: 44904000 -212.741 -97.8609 -331.629 317.611 -408.819 86.0001 26.0642 225.935 -78.5212 PRESSAVG: 44904000 -125.311 -13.7338 24.5143 -13.7338 90.2079 -32.3281 24.5143 -32.3281 6.57528 GPRESSAVG: 44904000 -124.657 -11.3955 26.4245 -12.6341 90.4585 -31.6208 23.6456 -33.4625 5.43918 TIMING: 44904000 CPU: 33659.3, 0.00837949/step Wall: 33659.3, 0.00837949/step, 11.8616 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44904000 1893.1193 10347.9291 6861.7019 70.8397 -67906.5001 -665.5348 0.0000 0.0000 22122.7136 -27275.7313 312.6272 -49398.4449 -27095.2329 309.4122 -264.1918 -233.3605 310449.8111 -9.5094 -9.5866 LDB: ============= START OF LOAD BALANCING ============== 33664 LDB: ============== END OF LOAD BALANCING =============== 33664 LDB: =============== DONE WITH MIGRATION ================ 33664 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33664.4 LDB: Largest compute 754 load 0.038615 is 13.0% of average load 0.296947 LDB: Average compute 0.010224 is 3.4% of average load 0.296947 LDB: TIME 33664.4 LOAD: AVG 0.296947 MAX 0.320827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33664.4 LOAD: AVG 0.296947 MAX 0.320827 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33664.4 LOAD: AVG 0.296947 MAX 0.313015 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33664.4 LDB: =============== DONE WITH MIGRATION ================ 33664.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44904500 -308.041 -399.597 212.556 -399.597 -219.156 -58.5346 212.556 -58.5346 804.44 GPRESSURE: 44904500 -147.884 -237.975 262.227 -435.556 -279.109 -21.8914 246.948 -141.59 842.961 PRESSAVG: 44904500 -14.2337 -22.0567 -75.5166 -22.0567 25.7506 -33.1274 -75.5166 -33.1274 -23.9168 GPRESSAVG: 44904500 -15.9561 -19.6083 -74.8513 -21.1265 25.6232 -32.5297 -76.0812 -31.3163 -23.0699 TIMING: 44904500 CPU: 33663.5, 0.00840852/step Wall: 33663.5, 0.00840852/step, 11.9016 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44904500 1863.4740 10346.7638 6861.1186 77.3607 -67596.6297 -746.1474 0.0000 0.0000 22004.2856 -27189.7744 310.9537 -49194.0600 -27010.4708 309.7484 92.4142 138.6557 310999.3299 -4.1333 -4.4676 PRESSURE: 44905000 -0.517726 24.8248 -336.332 24.8248 153.16 -281.047 -336.332 -281.047 -352.778 GPRESSURE: 44905000 79.386 34.4363 -292.9 127.742 -36.6879 -427.051 -211.877 -74.1658 -215.412 PRESSAVG: 44905000 -36.3632 11.3666 -68.7829 11.3666 31.9075 -10.8337 -68.7829 -10.8337 -19.0549 GPRESSAVG: 44905000 -36.9143 10.613 -69.9992 10.7474 30.9937 -11.0009 -66.7802 -9.87163 -18.0399 TIMING: 44905000 CPU: 33667.7, 0.00839639/step Wall: 33667.7, 0.00839639/step, 11.8832 hours remaining, 3845.535156 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: 44905000 1860.1947 10388.0092 6834.4330 79.7232 -67409.9699 -824.9940 0.0000 0.0000 21980.3275 -27092.2763 310.6151 -49072.6039 -26918.3206 311.6659 -66.7119 -57.5714 311533.2205 -7.8369 -7.9868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44905000 WRITING COORDINATES TO DCD FILE AT STEP 44905000 WRITING COORDINATES TO RESTART FILE AT STEP 44905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44905500 64.0401 -176.46 9.93426 -176.46 19.0056 55.708 9.93426 55.708 52.818 GPRESSURE: 44905500 74.6997 -118.639 -106.112 22.9839 -27.996 15.4158 -68.9539 310.829 63.0351 PRESSAVG: 44905500 -30.8541 2.8971 -47.3619 2.8971 63.7328 -21.0364 -47.3619 -21.0364 -25.7716 GPRESSAVG: 44905500 -31.1004 3.88258 -47.347 2.24793 66.3846 -19.2989 -49.051 -19.9241 -26.4717 TIMING: 44905500 CPU: 33671.9, 0.00847161/step Wall: 33671.9, 0.00847161/step, 11.9885 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44905500 1827.5308 10465.5992 6845.5203 91.9203 -67493.7974 -817.1294 0.0000 0.0000 21948.0972 -27132.2590 310.1596 -49080.3562 -26951.4953 311.5224 45.2879 36.5796 310659.3527 2.3690 2.9375 LDB: ============= START OF LOAD BALANCING ============== 33677.5 LDB: ============== END OF LOAD BALANCING =============== 33677.5 LDB: =============== DONE WITH MIGRATION ================ 33677.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33677.9 LDB: Largest compute 952 load 0.038504 is 12.9% of average load 0.297908 LDB: Average compute 0.010241 is 3.4% of average load 0.297908 LDB: TIME 33677.9 LOAD: AVG 0.297908 MAX 0.315515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33677.9 LOAD: AVG 0.297908 MAX 0.315515 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33677.9 LOAD: AVG 0.297908 MAX 0.313618 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33677.9 LDB: =============== DONE WITH MIGRATION ================ 33677.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44906000 62.6074 -191.593 -99.3898 -191.593 9.17493 -291.939 -99.3898 -291.939 -629.146 GPRESSURE: 44906000 12.4889 -162.425 -8.87633 -15.744 -11.7116 -336.815 -257.63 -180.063 -480.007 PRESSAVG: 44906000 22.9613 -25.8459 -39.9386 -25.8459 37.9343 39.7783 -39.9386 39.7783 -3.00344 GPRESSAVG: 44906000 21.4241 -26.8889 -38.5587 -24.4341 36.7015 40.0262 -39.7272 38.5114 -1.75086 TIMING: 44906000 CPU: 33676.1, 0.00844017/step Wall: 33676.1, 0.00844017/step, 11.9428 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44906000 1913.8697 10364.9295 6814.8662 74.4869 -67670.7100 -651.0329 0.0000 0.0000 21879.7425 -27273.8481 309.1937 -49153.5906 -27106.6904 310.5735 -185.7878 -159.7431 310841.2878 19.2974 18.7916 PRESSURE: 44906500 164.091 16.9447 -268.91 16.9447 616.317 -261.857 -268.91 -261.857 -216.823 GPRESSURE: 44906500 246.321 -118.255 -263.436 -45.0113 474.359 -125.141 -293.837 -207.319 -145.679 PRESSAVG: 44906500 -52.5648 -8.70778 -22.4613 -8.70778 9.97205 2.78949 -22.4613 2.78949 9.308 GPRESSAVG: 44906500 -54.6873 -11.0258 -25.3468 -9.54974 11.5994 0.586195 -19.4039 4.93953 7.39278 TIMING: 44906500 CPU: 33680.3, 0.00835017/step Wall: 33680.3, 0.00835017/step, 11.8143 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44906500 1888.2779 10362.9796 6845.5773 78.2676 -67877.4400 -491.2317 0.0000 0.0000 21865.7300 -27327.8394 308.9957 -49193.5694 -27158.6179 310.2352 187.8617 191.6669 311043.5757 -11.0949 -11.8984 PRESSURE: 44907000 26.8748 6.4618 -110.276 6.4618 -53.0264 163.677 -110.276 163.677 -126.117 GPRESSURE: 44907000 125.892 -83.0301 -197.668 -24.1139 -238.987 72.7201 -110.505 265.974 3.76729 PRESSAVG: 44907000 8.63143 5.95813 -42.6395 5.95813 -23.2587 9.51829 -42.6395 9.51829 7.50669 GPRESSAVG: 44907000 8.75376 5.32867 -43.2633 4.87494 -24.1379 9.55148 -43.9682 7.1908 7.34115 TIMING: 44907000 CPU: 33684.5, 0.00841348/step Wall: 33684.5, 0.00841348/step, 11.9027 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44907000 1836.7651 10267.5587 6868.6446 79.0513 -67550.8595 -688.9144 0.0000 0.0000 21904.2626 -27283.4917 309.5402 -49187.7542 -27108.6819 309.5949 -50.7563 -36.4426 311285.6119 -2.3735 -2.6810 PRESSURE: 44907500 -140.623 -79.3401 12.0768 -79.3401 -137.362 129.828 12.0768 129.828 -312.441 GPRESSURE: 44907500 -162.107 41.9327 9.03527 -118.072 -162.472 163.932 -13.7914 112.186 -279.532 PRESSAVG: 44907500 -25.8338 -44.9485 25.7537 -44.9485 15.2037 26.1715 25.7537 26.1715 7.47001 GPRESSAVG: 44907500 -27.8559 -44.6971 24.9841 -44.9927 13.6404 25.1037 25.8778 26.692 7.67906 TIMING: 44907500 CPU: 33688.7, 0.0084392/step Wall: 33688.7, 0.0084392/step, 11.9379 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44907500 1880.0950 10284.9529 6805.3124 92.6653 -67585.5668 -761.7703 0.0000 0.0000 21882.7099 -27401.6014 309.2356 -49284.3114 -27226.2108 309.3985 -196.8089 -201.3705 310142.5828 -1.0534 -2.1788 LDB: ============= START OF LOAD BALANCING ============== 33691 LDB: ============== END OF LOAD BALANCING =============== 33691 LDB: =============== DONE WITH MIGRATION ================ 33691 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33691.3 LDB: Largest compute 754 load 0.039277 is 13.2% of average load 0.297985 LDB: Average compute 0.010245 is 3.4% of average load 0.297985 LDB: TIME 33691.3 LOAD: AVG 0.297985 MAX 0.32169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33691.3 LOAD: AVG 0.297985 MAX 0.32169 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33691.3 LOAD: AVG 0.297985 MAX 0.31379 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33691.3 LDB: =============== DONE WITH MIGRATION ================ 33691.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44908000 -109.85 24.189 -417.871 24.189 160.389 -220.38 -417.871 -220.38 -109.361 GPRESSURE: 44908000 -70.3487 75.8593 -302.994 -33.945 35.2287 -313.98 -433.724 -266.543 94.0552 PRESSAVG: 44908000 91.9115 -51.5122 -22.0332 -51.5122 -68.4167 -14.9703 -22.0332 -14.9703 16.7867 GPRESSAVG: 44908000 88.5727 -50.5589 -22.6293 -51.9272 -70.4446 -14.6464 -23.1005 -14.7556 17.0769 TIMING: 44908000 CPU: 33692.9, 0.00838985/step Wall: 33692.9, 0.00838985/step, 11.867 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44908000 1853.4683 10333.9614 6834.9220 73.0874 -67813.2552 -689.3428 0.0000 0.0000 21758.2967 -27648.8623 307.4775 -49407.1590 -27475.1596 309.1873 -19.6073 19.6450 309936.9174 13.4272 11.7350 PRESSURE: 44908500 137.401 29.2793 40.484 29.2793 720.111 220.212 40.484 220.212 693.767 GPRESSURE: 44908500 226.314 -65.1393 27.3646 161.038 663.263 125.236 -44.7651 284.712 701.68 PRESSAVG: 44908500 -28.7089 32.6195 20.9185 32.6195 5.78495 -31.0563 20.9185 -31.0563 -21.3318 GPRESSAVG: 44908500 -28.2871 34.8982 21.4629 33.9328 4.37778 -31.5915 20.9825 -32.4855 -21.2206 TIMING: 44908500 CPU: 33697.1, 0.00829781/step Wall: 33697.1, 0.00829781/step, 11.7356 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44908500 1872.0049 10404.0106 6838.6688 88.1408 -68157.1489 -389.1361 0.0000 0.0000 21780.3778 -27563.0822 307.7895 -49343.4600 -27395.3200 308.7689 517.0929 530.4192 310942.4089 -14.7519 -15.0433 PRESSURE: 44909000 12.0374 -6.18608 -104.735 -6.18608 665.486 -413.259 -104.735 -413.259 -357.253 GPRESSURE: 44909000 182.263 -55.0197 94.0246 -21.3765 535.11 -328.061 30.7271 -361.413 -292.694 PRESSAVG: 44909000 -28.7874 3.09989 16.1939 3.09989 61.4493 -48.0644 16.1939 -48.0644 -15.694 GPRESSAVG: 44909000 -29.0161 2.49429 17.4034 2.37948 58.8132 -49.6409 17.1575 -47.2012 -18.793 TIMING: 44909000 CPU: 33701.3, 0.00834375/step Wall: 33701.3, 0.00834375/step, 11.7994 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44909000 1859.5874 10483.8684 6841.5843 73.0118 -67920.9008 -612.5442 0.0000 0.0000 21824.2432 -27451.1498 308.4094 -49275.3931 -27282.2540 309.0356 106.7568 141.5597 310668.0913 5.6560 3.6680 LDB: ============= START OF LOAD BALANCING ============== 33704.3 LDB: ============== END OF LOAD BALANCING =============== 33704.3 LDB: =============== DONE WITH MIGRATION ================ 33704.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33704.6 LDB: Largest compute 754 load 0.038415 is 12.9% of average load 0.297168 LDB: Average compute 0.010218 is 3.4% of average load 0.297168 LDB: TIME 33704.7 LOAD: AVG 0.297168 MAX 0.319088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33704.7 LOAD: AVG 0.297168 MAX 0.319088 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33704.7 LOAD: AVG 0.297168 MAX 0.312137 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33704.7 LDB: =============== DONE WITH MIGRATION ================ 33704.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44909500 -294.13 65.5762 4.63688 65.5762 346.688 402.789 4.63688 402.789 -488.163 GPRESSURE: 44909500 -270.533 67.3585 -211.991 -11.305 338.679 375.422 -39.1937 59.1658 -520.026 PRESSAVG: 44909500 -29.9078 -33.3601 -14.8584 -33.3601 -5.60178 13.7669 -14.8584 13.7669 -17.2956 GPRESSAVG: 44909500 -30.6326 -33.0637 -17.1769 -35.3897 -6.72579 14.9406 -14.234 11.9231 -16.7657 TIMING: 44909500 CPU: 33705.4, 0.00836686/step Wall: 33705.4, 0.00836686/step, 11.831 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44909500 1888.2062 10326.0700 6839.6961 74.4164 -67687.3505 -573.6106 0.0000 0.0000 21892.6770 -27239.8954 309.3765 -49132.5724 -27073.8256 309.8986 -145.2018 -150.6270 310822.8258 -17.6017 -18.0414 WRITING COORDINATES TO DCD FILE AT STEP 44910000 WRITING COORDINATES TO RESTART FILE AT STEP 44910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44910000 -291.282 -173.242 -353.684 -173.242 -165.842 -370.592 -353.684 -370.592 169.992 GPRESSURE: 44910000 -146.812 -12.8003 -227.628 -166.536 -80.4555 -366.899 -183.843 -108.841 35.1826 PRESSAVG: 44910000 -23.8055 -24.6497 18.3415 -24.6497 -15.2529 59.3451 18.3415 59.3451 25.2282 GPRESSAVG: 44910000 -24.7824 -26.1778 17.9722 -21.3922 -12.8511 59.3297 20.5927 60.9107 23.357 TIMING: 44910000 CPU: 33709.6, 0.008371/step Wall: 33709.6, 0.008371/step, 11.8357 hours remaining, 3845.535156 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: 44910000 1853.1133 10318.0320 6820.9818 93.8038 -67768.0826 -672.2257 0.0000 0.0000 21967.7864 -27386.5910 310.4379 -49354.3774 -27213.6762 309.6879 -95.7107 -64.0282 309979.2836 -4.6101 -4.7589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44910000 PRESSURE: 44910500 77.2358 -61.7115 36.4084 -61.7115 -920.163 362.424 36.4084 362.424 -87.4901 GPRESSURE: 44910500 16.2748 -125.148 -81.5779 -66.2474 -920.847 339.356 -88.4032 394.738 -20.5796 PRESSAVG: 44910500 4.97215 38.188 20.9686 38.188 -36.2057 49.3981 20.9686 49.3981 -4.45681 GPRESSAVG: 44910500 3.55554 38.461 21.9226 37.3257 -38.0037 49.9485 20.2786 50.0603 -2.97521 TIMING: 44910500 CPU: 33713.8, 0.00841673/step Wall: 33713.8, 0.00841673/step, 11.8992 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44910500 1871.2742 10335.9303 6891.1083 85.3243 -67957.6025 -683.5969 0.0000 0.0000 21726.5375 -27731.0247 307.0287 -49457.5622 -27559.7162 309.3749 -310.1392 -308.3839 309998.4432 -11.8968 -12.4745 LDB: ============= START OF LOAD BALANCING ============== 33717.8 LDB: ============== END OF LOAD BALANCING =============== 33717.8 LDB: =============== DONE WITH MIGRATION ================ 33717.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33718.1 LDB: Largest compute 754 load 0.043196 is 14.5% of average load 0.297087 LDB: Average compute 0.010249 is 3.4% of average load 0.297087 LDB: TIME 33718.1 LOAD: AVG 0.297087 MAX 0.323834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33718.1 LOAD: AVG 0.297087 MAX 0.323834 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33718.1 LOAD: AVG 0.297087 MAX 0.313362 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33718.1 LDB: =============== DONE WITH MIGRATION ================ 33718.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44911000 -230.89 -72.6664 -208.24 -72.6664 -341.923 -378.284 -208.24 -378.284 -400.282 GPRESSURE: 44911000 -142.288 -57.2449 -52.3639 -101.264 -271.551 -565.948 -177.458 -331.129 -474.858 PRESSAVG: 44911000 52.7826 27.6895 -28.5561 27.6895 -57.2915 -19.8597 -28.5561 -19.8597 -3.35526 GPRESSAVG: 44911000 54.9162 28.8697 -28.9681 26.437 -58.253 -18.7811 -27.3607 -21.5413 -4.33902 TIMING: 44911000 CPU: 33718.1, 0.00851406/step Wall: 33718.1, 0.00851405/step, 12.0356 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44911000 1876.9633 10207.5501 6853.7729 83.9597 -68096.4819 -613.2388 0.0000 0.0000 21804.3730 -27883.1018 308.1286 -49687.4747 -27711.6520 308.3923 -324.3651 -296.2324 309749.8874 -2.6214 -2.5586 PRESSURE: 44911500 44.2422 -41.5037 -85.9663 -41.5037 -237.427 215.742 -85.9663 215.742 47.5525 GPRESSURE: 44911500 -43.7579 -52.5765 -157.824 -352.346 -264.142 101.973 63.4951 238.998 155.833 PRESSAVG: 44911500 53.3802 63.8956 63.3379 63.8956 -41.0037 -4.789 63.3379 -4.789 0.893972 GPRESSAVG: 44911500 51.9317 62.8087 63.9842 65.3371 -40.707 -3.51902 63.2731 -4.03438 -0.699884 TIMING: 44911500 CPU: 33722.3, 0.0084021/step Wall: 33722.3, 0.00840211/step, 11.8761 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44911500 1873.7614 10268.1967 6907.6402 87.9777 -68186.1046 -495.6153 0.0000 0.0000 21721.7858 -27822.3582 306.9615 -49544.1440 -27659.4921 307.7781 -48.5441 -50.6890 310563.4702 4.4235 3.5083 PRESSURE: 44912000 -315.502 -368.872 -25.0767 -368.872 -362.289 381.518 -25.0767 381.518 -152.16 GPRESSURE: 44912000 -219.69 -320.216 78.9603 -552.165 -394.318 436.384 26.0015 214.232 -221.96 PRESSAVG: 44912000 -34.0476 -11.3736 -14.581 -11.3736 -1.78875 9.78027 -14.581 9.78027 34.2364 GPRESSAVG: 44912000 -34.4941 -9.85682 -14.1146 -9.65533 -1.93452 11.162 -14.3915 7.44325 33.488 TIMING: 44912000 CPU: 33726.5, 0.00843574/step Wall: 33726.5, 0.00843574/step, 11.9225 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44912000 1870.3891 10337.9203 6834.3458 88.9780 -68039.3300 -568.6718 0.0000 0.0000 21846.5519 -27629.8167 308.7247 -49476.3686 -27463.4096 307.8577 -276.6505 -278.6560 311537.8681 -0.5333 -0.9802 LDB: ============= START OF LOAD BALANCING ============== 33731.3 LDB: ============== END OF LOAD BALANCING =============== 33731.3 LDB: =============== DONE WITH MIGRATION ================ 33731.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33731.6 LDB: Largest compute 754 load 0.041271 is 13.9% of average load 0.296977 LDB: Average compute 0.010225 is 3.4% of average load 0.296977 LDB: TIME 33731.6 LOAD: AVG 0.296977 MAX 0.320431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33731.6 LOAD: AVG 0.296977 MAX 0.320431 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33731.6 LOAD: AVG 0.296977 MAX 0.312887 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33731.6 LDB: =============== DONE WITH MIGRATION ================ 33731.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44912500 638.363 49.8304 94.7537 49.8304 100.184 -85.7298 94.7537 -85.7298 -114.545 GPRESSURE: 44912500 676.981 -38.8311 23.4071 -50.8889 151.537 -149.294 -7.26857 -137.784 -37.6879 PRESSAVG: 44912500 -23.187 -25.1028 -49.3134 -25.1028 -16.7872 -17.0869 -49.3134 -17.0869 -2.87299 GPRESSAVG: 44912500 -22.7607 -27.8718 -49.1565 -24.7361 -16.3045 -16.3187 -49.5876 -18.8357 -4.23415 TIMING: 44912500 CPU: 33730.7, 0.00847314/step Wall: 33730.7, 0.00847314/step, 11.9742 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44912500 1866.2340 10284.9574 6857.4301 87.8352 -67800.3987 -583.4461 0.0000 0.0000 21960.3019 -27327.0863 310.3321 -49287.3882 -27153.0504 309.2099 208.0010 263.6100 310335.3618 -14.2824 -14.4331 PRESSURE: 44913000 -162.325 -285.786 200.926 -285.786 -270.116 339.83 200.926 339.83 -153.013 GPRESSURE: 44913000 -115.426 -243.06 91.7352 -258.216 -248.797 228.342 357.24 439.442 -157.067 PRESSAVG: 44913000 95.7753 -43.0708 45.1868 -43.0708 -93.8571 -7.89441 45.1868 -7.89441 4.77319 GPRESSAVG: 44913000 96.7532 -43.0409 42.5889 -42.4766 -94.9307 -7.24972 44.3913 -8.29738 5.81559 TIMING: 44913000 CPU: 33735, 0.00846506/step Wall: 33735, 0.00846505/step, 11.9616 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44913000 1799.0673 10434.0796 6862.9364 86.1489 -67491.1873 -793.2602 0.0000 0.0000 22002.2951 -27099.9204 310.9255 -49102.2155 -26931.2141 310.7752 -195.1515 -173.7633 310065.0318 2.2305 2.5461 PRESSURE: 44913500 -45.0335 -131.583 -48.2449 -131.583 133.753 -102.429 -48.2449 -102.429 345.732 GPRESSURE: 44913500 -56.9185 -369.37 -79.6976 39.0458 184.325 12.9613 -102.463 -169.038 371.562 PRESSAVG: 44913500 2.46745 -31.9297 -57.961 -31.9297 14.1165 53.5633 -57.961 53.5633 15.5837 GPRESSAVG: 44913500 2.42575 -33.8843 -54.9383 -30.3722 14.5011 52.9839 -59.5312 53.5501 16.6124 TIMING: 44913500 CPU: 33739.2, 0.00840747/step Wall: 33739.2, 0.00840747/step, 11.8791 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44913500 1846.9047 10294.0531 6817.9456 75.6748 -67290.5726 -722.8447 0.0000 0.0000 22024.9309 -26953.9082 311.2454 -48978.8390 -26780.2446 311.6860 144.8174 166.3228 311211.7060 10.7225 11.1798 LDB: ============= START OF LOAD BALANCING ============== 33744.8 LDB: ============== END OF LOAD BALANCING =============== 33744.8 LDB: =============== DONE WITH MIGRATION ================ 33744.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33745.1 LDB: Largest compute 137 load 0.040932 is 13.7% of average load 0.297757 LDB: Average compute 0.010223 is 3.4% of average load 0.297757 LDB: TIME 33745.1 LOAD: AVG 0.297757 MAX 0.320276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33745.1 LOAD: AVG 0.297757 MAX 0.320276 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33745.1 LOAD: AVG 0.297757 MAX 0.314073 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33745.1 LDB: =============== DONE WITH MIGRATION ================ 33745.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44914000 -408.286 -187.38 24.8829 -187.38 -153.167 -72.1878 24.8829 -72.1878 -48.6645 GPRESSURE: 44914000 -353.841 -13.2076 290.208 -101.42 -194.456 -207.603 -113.429 97.1716 -63.95 PRESSAVG: 44914000 -1.05245 -39.3063 45.2997 -39.3063 -42.2892 1.89397 45.2997 1.89397 2.44198 GPRESSAVG: 44914000 -1.85382 -37.5148 45.2604 -38.7994 -42.0019 3.85352 45.5892 2.53395 3.09373 TIMING: 44914000 CPU: 33743.4, 0.0084405/step Wall: 33743.4, 0.0084405/step, 11.9245 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44914000 1875.9709 10354.0645 6889.1186 76.3560 -67379.8792 -728.1920 0.0000 0.0000 22046.4036 -26866.1576 311.5489 -48912.5612 -26686.8352 311.7362 -203.3724 -204.0823 309777.9322 -13.6332 -13.5873 PRESSURE: 44914500 267.502 -115.227 15.1743 -115.227 599.388 82.8584 15.1743 82.8584 638.172 GPRESSURE: 44914500 245.605 -92.2666 -159.553 -139.272 576.04 41.9092 -20.2187 9.81129 747.837 PRESSAVG: 44914500 6.63601 -34.8529 29.6647 -34.8529 -43.1215 40.3975 29.6647 40.3975 22.9314 GPRESSAVG: 44914500 4.81147 -35.6023 28.8023 -33.8275 -44.9716 41.343 29.241 37.134 22.2664 TIMING: 44914500 CPU: 33747.6, 0.00841364/step Wall: 33747.6, 0.00841364/step, 11.8854 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44914500 1782.7895 10369.5262 6844.6940 84.4938 -67619.2323 -532.4635 0.0000 0.0000 22021.2313 -27048.9611 311.1931 -49070.1924 -26868.8007 311.2388 501.6872 523.1605 310116.6902 -4.5180 -5.9646 WRITING COORDINATES TO DCD FILE AT STEP 44915000 WRITING COORDINATES TO RESTART FILE AT STEP 44915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44915000 642.718 153.287 -468.517 153.287 212.386 -258.545 -468.517 -258.545 39.1792 GPRESSURE: 44915000 606.711 1.86501 -473.356 287.599 168.23 -235.348 -476.396 -436.729 159.624 PRESSAVG: 44915000 35.5603 -47.0159 28.6228 -47.0159 -23.6381 -47.6568 28.6228 -47.6568 -13.9926 GPRESSAVG: 44915000 37.8849 -46.9345 32.1151 -48.9693 -22.2905 -48.3692 29.3202 -46.7275 -13.3226 TIMING: 44915000 CPU: 33751.8, 0.00840508/step Wall: 33751.8, 0.00840509/step, 11.8722 hours remaining, 3845.535156 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: 44915000 1888.7435 10378.2661 6858.3413 78.9529 -67876.3714 -497.1762 0.0000 0.0000 21973.4029 -27195.8409 310.5173 -49169.2438 -27014.3914 311.3558 298.0945 311.5219 310790.2318 -0.6901 0.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44915000 PRESSURE: 44915500 223.282 259.956 227.658 259.956 -71.728 594.863 227.658 594.863 -954.273 GPRESSURE: 44915500 240.584 153.469 101.356 221.034 -78.5728 726.763 206.505 413.392 -945.888 PRESSAVG: 44915500 57.3528 48.0435 -20.7593 48.0435 -84.4415 8.37745 -20.7593 8.37745 -3.78542 GPRESSAVG: 44915500 55.9963 49.737 -21.1261 45.6398 -84.7827 8.50089 -20.2939 7.65967 -3.89048 TIMING: 44915500 CPU: 33756, 0.00834451/step Wall: 33756, 0.00834451/step, 11.7855 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44915500 1882.4791 10355.3066 6892.4722 80.7320 -67730.8596 -495.8939 0.0000 0.0000 21960.7506 -27055.0130 310.3385 -49015.7635 -26891.0408 309.8983 -267.5729 -261.2920 312809.5282 -10.2914 -10.8923 LDB: ============= START OF LOAD BALANCING ============== 33758.2 LDB: ============== END OF LOAD BALANCING =============== 33758.2 LDB: =============== DONE WITH MIGRATION ================ 33758.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33758.6 LDB: Largest compute 952 load 0.040577 is 13.7% of average load 0.296049 LDB: Average compute 0.010168 is 3.4% of average load 0.296049 LDB: TIME 33758.6 LOAD: AVG 0.296049 MAX 0.313854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33758.6 LOAD: AVG 0.296049 MAX 0.313854 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33758.6 LOAD: AVG 0.296049 MAX 0.312007 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33758.6 LDB: =============== DONE WITH MIGRATION ================ 33758.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44916000 -128.074 -2.25639 -131.09 -2.25639 247.259 495.07 -131.09 495.07 1050.54 GPRESSURE: 44916000 -31.3122 44.8838 -15.1358 21.0579 257.881 578.776 -81.8771 620.092 897.181 PRESSAVG: 44916000 -3.3853 18.6985 -32.6855 18.6985 -46.4573 12.1704 -32.6855 12.1704 -33.2365 GPRESSAVG: 44916000 -2.226 18.395 -32.3508 18.0107 -44.7067 12.5937 -34.9228 9.40148 -34.4528 TIMING: 44916000 CPU: 33760.2, 0.0084064/step Wall: 33760.2, 0.0084064/step, 11.8717 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44916000 1804.1092 10394.5789 6848.8319 90.2486 -67683.9232 -568.0576 0.0000 0.0000 22024.9787 -27089.2335 311.2461 -49114.2122 -26917.2629 310.5646 389.9069 374.5830 310279.0527 -27.6930 -27.1285 PRESSURE: 44916500 -19.1381 56.5449 59.1436 56.5449 248.668 -87.6404 59.1436 -87.6404 -205.428 GPRESSURE: 44916500 70.2126 67.9273 102.503 47.1663 211.437 -85.4992 -49.4868 -55.0426 -168.968 PRESSAVG: 44916500 1.62086 -20.6853 -58.1395 -20.6853 -15.0985 -36.2798 -58.1395 -36.2798 -29.5755 GPRESSAVG: 44916500 1.86215 -20.8892 -55.9554 -21.9333 -15.9854 -37.2978 -58.3436 -33.2518 -29.4732 TIMING: 44916500 CPU: 33764.4, 0.00839765/step Wall: 33764.4, 0.00839765/step, 11.8582 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44916500 1909.9587 10289.5504 6880.7535 82.4934 -67509.9651 -577.0345 0.0000 0.0000 22066.9600 -26857.2835 311.8394 -48924.2435 -26693.1479 311.2847 8.0341 37.5607 311010.8249 -14.3510 -14.5321 PRESSURE: 44917000 94.0932 -363.913 -245.36 -363.913 685.649 -89.7537 -245.36 -89.7537 711.092 GPRESSURE: 44917000 96.6149 -303.768 -190.811 -282.954 759.452 -126.643 -5.81547 -66.3698 746.418 PRESSAVG: 44917000 -9.00112 -28.2906 -5.42373 -28.2906 27.2361 -26.4001 -5.42373 -26.4001 35.52 GPRESSAVG: 44917000 -10.6705 -29.0582 -6.75883 -28.3066 27.2616 -25.0666 -2.80451 -28.1333 35.0241 TIMING: 44917000 CPU: 33768.6, 0.00837795/step Wall: 33768.6, 0.00837795/step, 11.8292 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44917000 1826.1866 10323.1523 6872.0180 85.6393 -67944.9167 -478.0413 0.0000 0.0000 22285.9781 -27029.9836 314.9344 -49315.9618 -26860.3965 312.2280 496.9450 534.1616 310492.5406 17.9183 17.2051 LDB: ============= START OF LOAD BALANCING ============== 33771.6 LDB: ============== END OF LOAD BALANCING =============== 33771.6 LDB: =============== DONE WITH MIGRATION ================ 33771.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33772 LDB: Largest compute 952 load 0.042639 is 14.4% of average load 0.295898 LDB: Average compute 0.010185 is 3.4% of average load 0.295898 LDB: TIME 33772 LOAD: AVG 0.295898 MAX 0.320221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33772 LOAD: AVG 0.295898 MAX 0.320221 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33772 LOAD: AVG 0.295898 MAX 0.311617 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33772 LDB: =============== DONE WITH MIGRATION ================ 33772 Info: useSync: 1 useProxySync: 0 PRESSURE: 44917500 96.1631 -108.086 49.5989 -108.086 -288.551 -66.8209 49.5989 -66.8209 -1024.69 GPRESSURE: 44917500 140.652 -10.5138 -128.56 18.7901 -195.466 -33.6671 -27.3412 -214.847 -1060.91 PRESSAVG: 44917500 -15.6444 24.0091 -3.43653 24.0091 13.6863 -38.8287 -3.43653 -38.8287 -30.7414 GPRESSAVG: 44917500 -16.7179 21.5539 -1.79217 24.4244 14.319 -40.9347 -5.04105 -39.3346 -33.2983 TIMING: 44917500 CPU: 33772.8, 0.00841847/step Wall: 33772.8, 0.00841847/step, 11.8852 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44917500 1914.5371 10243.8971 6823.4231 87.8855 -67437.8369 -748.7692 0.0000 0.0000 22051.1455 -27065.7178 311.6159 -49116.8632 -26886.0718 311.2984 -405.6937 -371.9091 312058.6659 -10.8998 -11.8991 PRESSURE: 44918000 -158.139 -157.733 -13.8956 -157.733 -473.29 -140.21 -13.8956 -140.21 414.965 GPRESSURE: 44918000 -198.18 -182.679 -135.242 -78.6125 -327.353 -156.16 -76.7259 -168.905 414.327 PRESSAVG: 44918000 -64.7837 58.9438 -36.2068 58.9438 90.0991 8.16068 -36.2068 8.16068 7.5754 GPRESSAVG: 44918000 -64.5019 61.7304 -37.1346 58.0198 91.3308 6.80079 -34.9363 9.30614 9.08745 TIMING: 44918000 CPU: 33777, 0.00837321/step Wall: 33777, 0.00837321/step, 11.8202 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44918000 1885.8808 10247.9957 6890.6775 81.0377 -68013.8444 -478.6215 0.0000 0.0000 22116.4808 -27270.3934 312.5392 -49386.8743 -27097.4820 310.8227 -72.1549 -37.0685 309894.1235 10.9636 11.9721 PRESSURE: 44918500 258.534 123.438 -114.454 123.438 74.2563 99.8494 -114.454 99.8494 305.698 GPRESSURE: 44918500 334.304 117.107 -76.8818 48.3804 153.278 -5.49714 -104.251 51.9914 136.411 PRESSAVG: 44918500 -3.10643 32.0934 -57.9011 32.0934 -19.3219 21.4937 -57.9011 21.4937 3.51471 GPRESSAVG: 44918500 -3.68071 28.9956 -57.7523 34.0328 -20.8934 23.4893 -57.2768 19.2989 4.18512 TIMING: 44918500 CPU: 33781.2, 0.00842973/step Wall: 33781.2, 0.00842973/step, 11.8988 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44918500 1894.5109 10310.6747 6919.5806 77.3861 -67795.1153 -447.0576 0.0000 0.0000 21937.7266 -27102.2940 310.0131 -49040.0206 -26932.9625 309.7825 212.8295 207.9977 310871.9813 -6.3045 -6.7963 LDB: ============= START OF LOAD BALANCING ============== 33785.1 LDB: ============== END OF LOAD BALANCING =============== 33785.1 LDB: =============== DONE WITH MIGRATION ================ 33785.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33785.5 LDB: Largest compute 754 load 0.040803 is 13.7% of average load 0.296926 LDB: Average compute 0.010192 is 3.4% of average load 0.296926 LDB: TIME 33785.5 LOAD: AVG 0.296926 MAX 0.31666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33785.5 LOAD: AVG 0.296926 MAX 0.31666 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33785.5 LOAD: AVG 0.296926 MAX 0.313198 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33785.5 LDB: =============== DONE WITH MIGRATION ================ 33785.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44919000 -568.918 -425.146 -232.063 -425.146 -605.303 -346.266 -232.063 -346.266 70.3571 GPRESSURE: 44919000 -375.482 -387.714 -110.686 -199.947 -493.17 -174.206 -220.054 -410.923 -62.3581 PRESSAVG: 44919000 -3.58465 1.50459 -10.8541 1.50459 15.5457 49.3486 -10.8541 49.3486 21.245 GPRESSAVG: 44919000 -4.49348 3.19087 -12.0633 -0.252425 15.8498 48.6551 -12.3049 49.5643 20.8021 TIMING: 44919000 CPU: 33785.4, 0.00849596/step Wall: 33785.4, 0.00849596/step, 11.9911 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44919000 1949.8536 10364.0104 6920.2434 87.4917 -67659.7631 -548.2788 0.0000 0.0000 21914.6101 -26971.8327 309.6864 -48886.4428 -26800.9977 311.2807 -367.9548 -310.3368 310980.2137 11.0687 10.7195 PRESSURE: 44919500 -533.694 27.3581 -159.673 27.3581 -595.146 -71.7849 -159.673 -71.7849 145.234 GPRESSURE: 44919500 -542.037 -93.4747 -155.308 51.5575 -600.083 73.673 -253.105 -160.03 157.824 PRESSAVG: 44919500 10.9102 16.9986 -63.9901 16.9986 50.9778 19.8994 -63.9901 19.8994 1.95797 GPRESSAVG: 44919500 11.6167 17.6068 -63.0341 16.295 49.9961 22.5288 -65.984 17.0167 3.63528 TIMING: 44919500 CPU: 33789.6, 0.00842149/step Wall: 33789.6, 0.00842148/step, 11.8848 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44919500 1906.6749 10229.5987 6871.2459 76.8749 -67743.8108 -507.5583 0.0000 0.0000 22095.6000 -27071.3747 312.2441 -49166.9747 -26894.4316 311.0845 -327.8684 -328.0986 312324.7927 21.2820 21.7494 WRITING COORDINATES TO DCD FILE AT STEP 44920000 WRITING COORDINATES TO RESTART FILE AT STEP 44920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44920000 31.806 -168.672 -158.607 -168.672 14.5351 105.331 -158.607 105.331 200.453 GPRESSURE: 44920000 27.9664 -398.083 -140.681 -117.472 -39.6913 258.197 -159.256 112.606 279.642 PRESSAVG: 44920000 -63.0283 -35.8347 -24.5412 -35.8347 26.702 -6.12575 -24.5412 -6.12575 27.7234 GPRESSAVG: 44920000 -64.0208 -36.5386 -26.5837 -37.6863 25.4279 -8.09586 -24.7966 -4.76938 29.2878 TIMING: 44920000 CPU: 33793.8, 0.00834494/step Wall: 33793.8, 0.00834494/step, 11.7756 hours remaining, 3845.535156 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: 44920000 1839.6215 10303.9314 6898.3555 73.3091 -67663.9192 -597.6917 0.0000 0.0000 22097.8711 -27048.5223 312.2762 -49146.3934 -26874.9152 311.3232 82.2646 89.3057 311820.8329 -2.8676 -3.1017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44920000 LDB: ============= START OF LOAD BALANCING ============== 33798.5 LDB: ============== END OF LOAD BALANCING =============== 33798.5 LDB: =============== DONE WITH MIGRATION ================ 33798.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33798.9 LDB: Largest compute 754 load 0.038483 is 13.1% of average load 0.294838 LDB: Average compute 0.010165 is 3.4% of average load 0.294838 LDB: TIME 33798.9 LOAD: AVG 0.294838 MAX 0.324983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33798.9 LOAD: AVG 0.294838 MAX 0.324983 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33798.9 LOAD: AVG 0.294838 MAX 0.310898 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33798.9 LDB: =============== DONE WITH MIGRATION ================ 33798.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44920500 -513.795 -76.2832 57.2186 -76.2832 -342.865 104.021 57.2186 104.021 494.333 GPRESSURE: 44920500 -303.797 -27.3478 -10.8598 64.1602 -487.478 79.9373 -149.597 195.509 465.059 PRESSAVG: 44920500 -6.12117 46.7891 24.652 46.7891 -10.7157 -50.683 24.652 -50.683 -43.3814 GPRESSAVG: 44920500 -6.15839 48.1032 24.8809 45.9492 -11.8206 -48.9547 24.4277 -50.5558 -43.1191 TIMING: 44920500 CPU: 33798, 0.00837928/step Wall: 33798, 0.00837928/step, 11.8229 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44920500 1824.5819 10257.9838 6804.0880 87.7195 -67423.4424 -799.4679 0.0000 0.0000 21870.7256 -27377.8115 309.0663 -49248.5371 -27209.8107 308.9592 -120.7760 -108.7388 311633.1784 -20.0728 -20.3660 PRESSURE: 44921000 217.91 194.187 -175.933 194.187 -886.24 -57.3321 -175.933 -57.3321 -171.347 GPRESSURE: 44921000 138.943 220.017 -240.843 200.16 -724.125 -241.87 -80.875 -104.009 -150.619 PRESSAVG: 44921000 9.33392 45.6089 -12.4337 45.6089 -29.803 27.9511 -12.4337 27.9511 -23.8908 GPRESSAVG: 44921000 8.24349 44.1751 -12.6902 46.374 -26.8878 27.4717 -11.1447 28.7354 -24.913 TIMING: 44921000 CPU: 33802.2, 0.00845692/step Wall: 33802.2, 0.00845692/step, 11.9313 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44921000 1877.8757 10291.6173 6882.5592 82.2551 -67754.2614 -638.6280 0.0000 0.0000 21782.6879 -27475.8942 307.8222 -49258.5821 -27299.1317 309.0022 -279.8926 -245.2671 312976.3054 -14.7866 -14.5191 PRESSURE: 44921500 480.458 147.153 -300.454 147.153 -223.552 -8.20539 -300.454 -8.20539 92.7009 GPRESSURE: 44921500 483.048 -12.148 -374.849 140.456 -232.005 -70.5928 -186.831 -177.954 75.3613 PRESSAVG: 44921500 -4.95404 11.3638 -43.2379 11.3638 32.9125 -25.8588 -43.2379 -25.8588 -30.1317 GPRESSAVG: 44921500 -3.87025 11.0256 -43.7497 12.649 32.389 -26.405 -45.5751 -26.4812 -30.6347 TIMING: 44921500 CPU: 33806.4, 0.00839451/step Wall: 33806.4, 0.00839451/step, 11.8421 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44921500 1818.6910 10368.9135 6812.8691 76.9812 -67801.8983 -695.6971 0.0000 0.0000 22054.5338 -27365.6068 311.6638 -49420.1406 -27191.0211 308.8557 116.5356 108.8015 310453.3482 -0.7244 -0.7053 LDB: ============= START OF LOAD BALANCING ============== 33812 LDB: ============== END OF LOAD BALANCING =============== 33812 LDB: =============== DONE WITH MIGRATION ================ 33812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33812.4 LDB: Largest compute 754 load 0.041033 is 13.8% of average load 0.296351 LDB: Average compute 0.010209 is 3.4% of average load 0.296351 LDB: TIME 33812.4 LOAD: AVG 0.296351 MAX 0.319122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33812.4 LOAD: AVG 0.296351 MAX 0.319122 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33812.4 LOAD: AVG 0.296351 MAX 0.312476 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33812.4 LDB: =============== DONE WITH MIGRATION ================ 33812.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44922000 -464.231 37.7473 -102.174 37.7473 -448.858 153.11 -102.174 153.11 -688.474 GPRESSURE: 44922000 -398.328 222.298 3.87281 -2.35799 -548.369 43.4563 -103.19 81.4005 -642.293 PRESSAVG: 44922000 1.81261 -29.6296 -53.6196 -29.6296 -19.2049 -15.1356 -53.6196 -15.1356 -10.0185 GPRESSAVG: 44922000 3.2728 -27.7539 -54.318 -31.6903 -20.4602 -14.5757 -51.4042 -14.4012 -10.734 TIMING: 44922000 CPU: 33810.6, 0.00841642/step Wall: 33810.6, 0.00841642/step, 11.8718 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44922000 1833.6387 10293.4576 6858.5282 75.6854 -67743.8302 -801.5496 0.0000 0.0000 21700.0590 -27784.0109 306.6545 -49484.0699 -27614.2274 308.2717 -533.8544 -529.6634 311240.9066 -9.1369 -9.3071 PRESSURE: 44922500 154.853 -189.203 -264.967 -189.203 -1151.25 104.818 -264.967 104.818 192.678 GPRESSURE: 44922500 77.046 -223.426 -297.972 -164.867 -856.386 96.2113 -296.028 47.6564 102.338 PRESSAVG: 44922500 -35.1491 -8.69453 6.0405 -8.69453 -4.28237 32.8658 6.0405 32.8658 29.2982 GPRESSAVG: 44922500 -35.5752 -7.45042 6.54965 -9.05158 -1.43938 32.3295 5.60407 30.9335 29.438 TIMING: 44922500 CPU: 33814.8, 0.00835014/step Wall: 33814.8, 0.00835014/step, 11.7772 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44922500 1901.9488 10258.1006 6859.1832 89.2583 -67990.5195 -608.4746 0.0000 0.0000 21852.3233 -27638.1800 308.8062 -49490.5033 -27467.6598 307.7670 -267.9081 -225.6676 311166.5910 -3.3777 -2.5255 PRESSURE: 44923000 -147.242 -223.987 139.604 -223.987 38.0477 288.391 139.604 288.391 648.885 GPRESSURE: 44923000 -325.092 -272.596 -5.76153 -122.464 301.557 341.039 56.2093 255.926 583.914 PRESSAVG: 44923000 -7.13492 -14.8042 -42.5767 -14.8042 -15.5641 16.9046 -42.5767 16.9046 -27.4736 GPRESSAVG: 44923000 -6.3916 -16.0995 -43.2492 -13.6007 -16.0102 18.1597 -43.002 19.5377 -27.1772 TIMING: 44923000 CPU: 33819, 0.00843238/step Wall: 33819, 0.00843238/step, 11.892 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44923000 1831.7439 10265.5352 6826.1242 79.4888 -67775.1791 -635.3209 0.0000 0.0000 21857.2335 -27550.3744 308.8756 -49407.6079 -27372.1426 308.0301 179.8968 186.7932 310892.6150 -16.7242 -16.5263 PRESSURE: 44923500 -755.152 -110.932 -129.643 -110.932 -577.479 -234.852 -129.643 -234.852 114.496 GPRESSURE: 44923500 -849.003 -256.455 66.4772 -202.492 -560.867 -92.42 7.5159 -67.1055 123.749 PRESSAVG: 44923500 53.8164 -40.8168 14.1234 -40.8168 -25.3644 -22.3927 14.1234 -22.3927 -15.0427 GPRESSAVG: 44923500 54.4806 -40.999 15.1661 -42.2758 -25.1467 -23.6396 13.2766 -22.0149 -14.9034 TIMING: 44923500 CPU: 33823.2, 0.00840426/step Wall: 33823.2, 0.00840426/step, 11.8512 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44923500 1870.8140 10337.8436 6841.6239 82.5290 -67600.4861 -800.9310 0.0000 0.0000 21854.9587 -27413.6479 308.8435 -49268.6066 -27239.3872 309.0690 -406.0452 -428.7070 310365.7297 4.4697 4.8101 LDB: ============= START OF LOAD BALANCING ============== 33825.5 LDB: ============== END OF LOAD BALANCING =============== 33825.5 LDB: =============== DONE WITH MIGRATION ================ 33825.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33825.8 LDB: Largest compute 754 load 0.041938 is 14.1% of average load 0.297979 LDB: Average compute 0.010227 is 3.4% of average load 0.297979 LDB: TIME 33825.8 LOAD: AVG 0.297979 MAX 0.318234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33825.8 LOAD: AVG 0.297979 MAX 0.318234 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33825.8 LOAD: AVG 0.297979 MAX 0.314295 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33825.8 LDB: =============== DONE WITH MIGRATION ================ 33825.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44924000 -277.424 -111.746 108.54 -111.746 -732.487 -260.853 108.54 -260.853 -314.598 GPRESSURE: 44924000 -313.859 -71.7391 249.214 -171.155 -664.253 -210.965 -199.323 -332.315 -355.068 PRESSAVG: 44924000 39.3394 4.58738 2.82755 4.58738 -10.5713 -24.9832 2.82755 -24.9832 -3.32563 GPRESSAVG: 44924000 40.2187 6.07113 3.50566 6.0435 -12.3505 -25.6773 2.92409 -26.5749 -3.82403 TIMING: 44924000 CPU: 33827.4, 0.00837845/step Wall: 33827.4, 0.00837845/step, 11.8136 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44924000 1846.0130 10351.7050 6833.3930 77.6407 -67634.2257 -519.4186 0.0000 0.0000 21843.5116 -27201.3810 308.6817 -49044.8925 -27033.4999 309.3089 -441.5032 -444.3930 311203.7730 8.4808 8.0147 PRESSURE: 44924500 101.167 -111.021 -85.9941 -111.021 214.849 74.8985 -85.9941 74.8985 -262 GPRESSURE: 44924500 132.208 -25.0122 -169.43 -62.7482 86.8878 -44.871 -91.4259 -223.131 -65.0115 PRESSAVG: 44924500 11.8742 -21.3241 -11.3324 -21.3241 -29.2046 -23.1316 -11.3324 -23.1316 -33.5859 GPRESSAVG: 44924500 10.7275 -18.987 -12.4414 -24.8114 -30.4977 -22.0321 -10.2284 -23.7131 -33.8969 TIMING: 44924500 CPU: 33831.6, 0.00836933/step Wall: 33831.6, 0.00836933/step, 11.7996 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44924500 1902.4562 10359.3987 6831.5388 94.5524 -67868.4286 -575.2164 0.0000 0.0000 21861.2453 -27394.4537 308.9323 -49255.6990 -27225.1228 309.9475 18.0054 51.3615 310493.3374 -16.9721 -17.8890 WRITING COORDINATES TO DCD FILE AT STEP 44925000 WRITING COORDINATES TO RESTART FILE AT STEP 44925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44925000 82.0356 260.612 484.32 260.612 454.874 82.0403 484.32 82.0403 104.607 GPRESSURE: 44925000 27.7448 368.071 541.906 0.681844 507.607 120.976 337.108 -53.9101 167.485 PRESSAVG: 44925000 -43.2268 8.4846 -96.675 8.4846 32.3461 8.71977 -96.675 8.71977 25.2017 GPRESSAVG: 44925000 -42.4905 9.46181 -95.1064 10.1356 33.0497 10.0625 -97.0618 6.90257 24.385 TIMING: 44925000 CPU: 33835.8, 0.00836878/step Wall: 33835.8, 0.00836878/step, 11.7977 hours remaining, 3845.535156 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: 44925000 1929.0220 10405.6656 6836.0452 73.9328 -68068.0165 -362.3163 0.0000 0.0000 21888.5207 -27297.1466 309.3177 -49185.6673 -27120.2682 309.9817 213.8391 234.2792 312019.0361 4.7737 4.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44925000 LDB: ============= START OF LOAD BALANCING ============== 33838.9 LDB: ============== END OF LOAD BALANCING =============== 33838.9 LDB: =============== DONE WITH MIGRATION ================ 33838.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33839.2 LDB: Largest compute 754 load 0.039332 is 13.3% of average load 0.296724 LDB: Average compute 0.010190 is 3.4% of average load 0.296724 LDB: TIME 33839.2 LOAD: AVG 0.296724 MAX 0.324916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33839.2 LOAD: AVG 0.296724 MAX 0.324916 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33839.2 LOAD: AVG 0.296724 MAX 0.311806 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33839.2 LDB: =============== DONE WITH MIGRATION ================ 33839.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44925500 223.612 5.22559 307.019 5.22559 629.847 -138.249 307.019 -138.249 -117.902 GPRESSURE: 44925500 484.034 44.9458 175.166 73.3583 468.974 -216.035 242.423 -69.5523 -140.786 PRESSAVG: 44925500 24.4472 -36.0849 50.26 -36.0849 33.9869 6.12049 50.26 6.12049 11.4118 GPRESSAVG: 44925500 24.4044 -35.8429 49.0627 -35.9844 33.3975 5.01177 47.4588 7.75635 12.1559 TIMING: 44925500 CPU: 33840, 0.00837818/step Wall: 33840, 0.00837818/step, 11.8097 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44925500 1811.0860 10263.4970 6875.6209 92.8887 -67788.7844 -647.6678 0.0000 0.0000 22007.6012 -27385.7585 311.0005 -49393.3597 -27205.3742 310.2969 245.1854 270.7410 309549.6468 23.2820 23.3193 PRESSURE: 44926000 531.778 115.125 77.1835 115.125 761.167 -135.637 77.1835 -135.637 122.703 GPRESSURE: 44926000 562.052 178.51 107.432 -99.1015 544.968 -78.8784 -24.8838 -19.9178 281.86 PRESSAVG: 44926000 9.34126 -18.242 -1.00743 -18.242 43.9621 -22.8064 -1.00743 -22.8064 -1.40186 GPRESSAVG: 44926000 10.247 -17.8064 -0.304657 -17.3387 43.4583 -24.0634 -0.498773 -23.8401 -2.6151 TIMING: 44926000 CPU: 33844.2, 0.0084045/step Wall: 33844.2, 0.0084045/step, 11.8457 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44926000 1845.4446 10465.9257 6834.9608 83.0200 -67583.6964 -661.5879 0.0000 0.0000 21841.3863 -27174.5469 308.6517 -49015.9332 -27004.2518 309.8349 471.8829 462.9603 309506.8914 17.3005 17.0301 PRESSURE: 44926500 -417.781 59.5892 -110.278 59.5892 -178.609 8.67607 -110.278 8.67607 -597.021 GPRESSURE: 44926500 -463.603 38.9226 -264.299 -46.989 -182.758 198.864 100.942 88.7426 -516.362 PRESSAVG: 44926500 -50.6026 -54.7581 -5.57585 -54.7581 27.7721 -14.1436 -5.57585 -14.1436 31.3722 GPRESSAVG: 44926500 -51.7772 -54.3469 -5.58338 -56.7034 27.8975 -14.0279 -4.33367 -14.4432 30.5115 TIMING: 44926500 CPU: 33848.4, 0.00838096/step Wall: 33848.4, 0.00838096/step, 11.8113 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44926500 1816.3157 10378.1764 6831.7707 69.7052 -67848.0678 -712.6321 0.0000 0.0000 21825.3984 -27639.3335 308.4257 -49464.7319 -27462.7599 309.9025 -397.8034 -387.5743 311111.5427 2.8472 2.2106 LDB: ============= START OF LOAD BALANCING ============== 33852.3 LDB: ============== END OF LOAD BALANCING =============== 33852.3 LDB: =============== DONE WITH MIGRATION ================ 33852.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33852.6 LDB: Largest compute 754 load 0.040050 is 13.5% of average load 0.296775 LDB: Average compute 0.010222 is 3.4% of average load 0.296775 LDB: TIME 33852.6 LOAD: AVG 0.296775 MAX 0.317999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33852.6 LOAD: AVG 0.296775 MAX 0.317999 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33852.6 LOAD: AVG 0.296775 MAX 0.31275 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33852.6 LDB: =============== DONE WITH MIGRATION ================ 33852.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44927000 128.105 -121.803 -262.919 -121.803 249.713 51.4709 -262.919 51.4709 643.609 GPRESSURE: 44927000 139.471 -78.6219 -226.921 -207.884 223.441 -191.821 -538.929 216.333 738.097 PRESSAVG: 44927000 -28.8237 -28.4901 -19.87 -28.4901 5.09618 1.53831 -19.87 1.53831 -43.3871 GPRESSAVG: 44927000 -29.3272 -27.1312 -18.6545 -26.7762 7.68876 0.811103 -21.0692 4.03876 -42.8607 TIMING: 44927000 CPU: 33852.6, 0.00843808/step Wall: 33852.6, 0.00843808/step, 11.8907 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44927000 1851.7629 10499.5445 6796.9449 87.3643 -68152.9290 -364.3010 0.0000 0.0000 22035.0626 -27246.5508 311.3886 -49281.6134 -27071.0074 308.9594 340.4758 367.0032 310365.6022 -22.3715 -21.4997 PRESSURE: 44927500 123.554 100.268 196.732 100.268 -173.906 -190.364 196.732 -190.364 373.433 GPRESSURE: 44927500 108.199 156.647 129.362 115.747 -64.8898 -133.278 147.138 -150.209 315.721 PRESSAVG: 44927500 -53.3639 37.4649 -30.3864 37.4649 15.0783 -8.45339 -30.3864 -8.45339 1.47742 GPRESSAVG: 44927500 -53.4039 35.9819 -31.1569 38.7514 15.8876 -9.57766 -29.7005 -9.7634 0.0947165 TIMING: 44927500 CPU: 33856.8, 0.0083403/step Wall: 33856.8, 0.0083403/step, 11.7517 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44927500 1874.7151 10427.6287 6846.0046 75.4600 -67830.2780 -653.1464 0.0000 0.0000 21850.1675 -27409.4485 308.7758 -49259.6160 -27246.1673 309.9347 107.6935 119.6768 312053.2121 -12.2694 -12.4738 PRESSURE: 44928000 -84.213 -156.337 8.99043 -156.337 -95.6196 -236.611 8.99043 -236.611 55.5835 GPRESSURE: 44928000 6.57614 21.4979 -197.76 29.4119 -112.146 -329.836 -144.234 -297.942 89.0094 PRESSAVG: 44928000 45.7541 17.6805 -12.1101 17.6805 -23.5597 -7.81735 -12.1101 -7.81735 17.7423 GPRESSAVG: 44928000 45.1871 17.9025 -12.4104 18.9561 -23.7597 -7.15138 -12.9112 -7.27983 17.7478 TIMING: 44928000 CPU: 33860.9, 0.00836225/step Wall: 33860.9, 0.00836225/step, 11.7815 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44928000 1856.1688 10376.6938 6811.0849 77.9387 -67730.1384 -701.8497 0.0000 0.0000 21943.4543 -27366.6475 310.0940 -49310.1018 -27184.7065 310.0259 -41.4164 -5.5201 310811.6021 13.3122 13.0584 LDB: ============= START OF LOAD BALANCING ============== 33865.7 LDB: ============== END OF LOAD BALANCING =============== 33865.7 LDB: =============== DONE WITH MIGRATION ================ 33865.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33866 LDB: Largest compute 754 load 0.042398 is 14.3% of average load 0.296041 LDB: Average compute 0.010202 is 3.4% of average load 0.296041 LDB: TIME 33866 LOAD: AVG 0.296041 MAX 0.320759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33866 LOAD: AVG 0.296041 MAX 0.320759 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33866 LOAD: AVG 0.296041 MAX 0.312143 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33866 LDB: =============== DONE WITH MIGRATION ================ 33866 Info: useSync: 1 useProxySync: 0 PRESSURE: 44928500 -189.034 131.293 -376.551 131.293 286.199 -120.809 -376.551 -120.809 -770.808 GPRESSURE: 44928500 -105.454 101.083 -370.029 13.3528 308.467 -69.717 -545.758 -257.889 -885.915 PRESSAVG: 44928500 -16.7067 50.896 -21.4999 50.896 29.7343 -23.1419 -21.4999 -23.1419 19.5411 GPRESSAVG: 44928500 -18.0406 47.9377 -21.4115 53.6284 30.506 -22.8662 -19.484 -23.0082 19.2001 TIMING: 44928500 CPU: 33865.1, 0.00837012/step Wall: 33865.1, 0.00837012/step, 11.7914 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44928500 1873.9032 10332.6731 6792.6442 88.7887 -67665.8056 -655.8733 0.0000 0.0000 22040.4462 -27193.2235 311.4647 -49233.6697 -27017.7430 310.5279 -224.5476 -227.6338 311804.4362 10.8562 10.5552 PRESSURE: 44929000 768.243 239.068 31.8318 239.068 243.283 -115.757 31.8318 -115.757 -30.3886 GPRESSURE: 44929000 681.523 274.435 -48.4901 252.103 311.235 -144.253 165.963 -172.12 16.9009 PRESSAVG: 44929000 32.1317 -59.0712 64.4551 -59.0712 24.1334 20.4984 64.4551 20.4984 62.2053 GPRESSAVG: 44929000 32.1454 -59.2006 67.4278 -59.2451 25.366 20.0521 65.7536 21.8003 60.7848 TIMING: 44929000 CPU: 33869.3, 0.00834411/step Wall: 33869.3, 0.00834411/step, 11.7536 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44929000 1891.3556 10345.8265 6777.9723 80.8750 -67602.6032 -644.3519 0.0000 0.0000 21985.5853 -27165.3405 310.6894 -49150.9258 -26987.6959 311.2167 327.0459 336.5529 310283.4695 39.4901 39.4320 PRESSURE: 44929500 -147.541 -29.2238 -99.5854 -29.2238 22.5132 -215.499 -99.5854 -215.499 211.639 GPRESSURE: 44929500 -84.6072 -33.5119 -238.003 14.5076 81.7458 -155.505 75.9187 -211.182 129.476 PRESSAVG: 44929500 -37.9044 -19.5123 -9.8411 -19.5123 23.8724 5.26908 -9.8411 5.26908 -6.63244 GPRESSAVG: 44929500 -35.9422 -20.0179 -10.4904 -20.0631 23.3443 4.94678 -9.14585 3.69135 -6.56482 TIMING: 44929500 CPU: 33873.5, 0.00839929/step Wall: 33873.5, 0.00839929/step, 11.8302 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44929500 1947.7752 10416.1582 6831.4623 81.1385 -67857.9852 -511.2483 0.0000 0.0000 21788.3657 -27304.3336 307.9024 -49092.6993 -27135.8221 310.7307 28.8704 42.2049 310913.1022 -6.8881 -6.3876 LDB: ============= START OF LOAD BALANCING ============== 33879.1 LDB: ============== END OF LOAD BALANCING =============== 33879.1 LDB: =============== DONE WITH MIGRATION ================ 33879.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33879.4 LDB: Largest compute 754 load 0.040771 is 13.7% of average load 0.297278 LDB: Average compute 0.010236 is 3.4% of average load 0.297278 LDB: TIME 33879.4 LOAD: AVG 0.297278 MAX 0.321023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33879.4 LOAD: AVG 0.297278 MAX 0.321023 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33879.4 LOAD: AVG 0.297278 MAX 0.31319 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33879.4 LDB: =============== DONE WITH MIGRATION ================ 33879.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44930000 WRITING COORDINATES TO RESTART FILE AT STEP 44930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44930000 187.592 12.9917 -295.971 12.9917 526.404 120.928 -295.971 120.928 -6.19249 GPRESSURE: 44930000 224.153 46.2626 -306.377 163.362 447.516 111.641 -450.778 236.364 108.563 PRESSAVG: 44930000 -46.7184 28.157 -37.2595 28.157 48.0939 17.4783 -37.2595 17.4783 0.929966 GPRESSAVG: 44930000 -46.5924 26.2958 -37.5058 30.4345 47.957 18.2679 -37.7566 17.8839 0.741189 TIMING: 44930000 CPU: 33877.7, 0.0084203/step Wall: 33877.7, 0.0084203/step, 11.8586 hours remaining, 3845.535156 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: 44930000 1849.6926 10317.0924 6867.0367 89.7653 -68117.5222 -474.5669 0.0000 0.0000 21941.3787 -27527.1235 310.0647 -49468.5022 -27356.8017 309.0722 235.9347 260.0774 309599.1626 0.7685 0.7019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44930000 PRESSURE: 44930500 -854.879 64.8372 418.599 64.8372 -356.52 383.619 418.599 383.619 -305.819 GPRESSURE: 44930500 -894.032 151.592 191.908 187.07 -236.802 225.968 279.855 264.625 -267.99 PRESSAVG: 44930500 -61.314 10.7703 27.4242 10.7703 36.5043 19.7897 27.4242 19.7897 9.62345 GPRESSAVG: 44930500 -62.6154 12.6681 27.5327 7.37662 38.1939 20.7366 27.2801 22.2707 9.42451 TIMING: 44930500 CPU: 33881.9, 0.008354/step Wall: 33881.9, 0.008354/step, 11.7641 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44930500 1798.1697 10257.6032 6828.3895 91.4402 -67766.1238 -702.8396 0.0000 0.0000 21688.2236 -27805.1373 306.4872 -49493.3609 -27627.5082 308.0751 -505.7391 -466.2746 310914.4129 -5.0621 -4.9990 PRESSURE: 44931000 -383.32 -182.393 70.2601 -182.393 -100.038 298.296 70.2601 298.296 -570.367 GPRESSURE: 44931000 -215.782 -128.122 -145.165 -158.414 -189.355 261.606 -75.9032 416.137 -535.135 PRESSAVG: 44931000 -48.6658 41.7978 42.9716 41.7978 -7.30381 45.0647 42.9716 45.0647 7.93711 GPRESSAVG: 44931000 -47.2956 41.4855 43.171 42.9327 -8.31162 43.5586 43.2229 45.4279 7.68078 TIMING: 44931000 CPU: 33886, 0.00832722/step Wall: 33886, 0.00832722/step, 11.7252 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44931000 1889.6573 10284.1719 6785.5449 78.1183 -68202.8762 -506.8855 0.0000 0.0000 21733.4238 -27938.8454 307.1260 -49672.2692 -27780.4532 306.9528 -351.2416 -313.4238 309813.7796 -16.0108 -15.9755 PRESSURE: 44931500 247.188 286.542 278.661 286.542 157.173 155.286 278.661 155.286 536.803 GPRESSURE: 44931500 189.536 339.13 379.74 241.993 290.852 274.351 309.587 176.683 509.429 PRESSAVG: 44931500 39.0296 78.421 7.4741 78.421 21.7827 3.47731 7.4741 3.47731 10.1734 GPRESSAVG: 44931500 38.9161 79.3881 7.16629 76.9442 22.5751 2.40387 9.85727 2.78601 9.61158 TIMING: 44931500 CPU: 33890.2, 0.00834652/step Wall: 33890.2, 0.00834652/step, 11.7512 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44931500 1848.6987 10416.5738 6873.3230 75.1979 -67940.5279 -578.7014 0.0000 0.0000 21897.8171 -27407.6188 309.4491 -49305.4359 -27238.8589 308.3023 313.7215 329.9390 309442.5878 23.6619 23.7009 LDB: ============= START OF LOAD BALANCING ============== 33892.5 LDB: ============== END OF LOAD BALANCING =============== 33892.5 LDB: =============== DONE WITH MIGRATION ================ 33892.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33892.8 LDB: Largest compute 754 load 0.041654 is 14.0% of average load 0.298092 LDB: Average compute 0.010256 is 3.4% of average load 0.298092 LDB: TIME 33892.8 LOAD: AVG 0.298092 MAX 0.322325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33892.8 LOAD: AVG 0.298092 MAX 0.322325 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33892.8 LOAD: AVG 0.298092 MAX 0.313526 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33892.8 LDB: =============== DONE WITH MIGRATION ================ 33892.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44932000 -208.469 -53.3401 -69.6531 -53.3401 313.716 272.691 -69.6531 272.691 -5.43164 GPRESSURE: 44932000 -120.98 -142.184 -44.7484 9.70355 330.682 280.155 -41.8198 197.406 18.7836 PRESSAVG: 44932000 13.6475 81.8526 48.8553 81.8526 12.5584 3.71497 48.8553 3.71497 -13.4079 GPRESSAVG: 44932000 13.656 81.9126 49.5494 83.5728 11.8385 3.77402 50.3133 5.30638 -13.2076 TIMING: 44932000 CPU: 33894.5, 0.00849538/step Wall: 33894.5, 0.00849538/step, 11.9596 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44932000 1893.8121 10254.3789 6873.8830 66.2164 -67891.3326 -667.1896 0.0000 0.0000 21584.1962 -27886.0356 305.0172 -49470.2318 -27705.7695 309.2033 33.2719 76.1620 308441.3700 4.2660 4.0956 PRESSURE: 44932500 60.4229 -69.4064 -86.5428 -69.4064 64.7754 -334.979 -86.5428 -334.979 274.023 GPRESSURE: 44932500 144.773 -224.642 -43.7741 -3.12524 38.9733 -329.279 -67.4327 -468.922 319.696 PRESSAVG: 44932500 -24.5585 52.1037 51.8064 52.1037 -14.589 -13.5801 51.8064 -13.5801 -6.72903 GPRESSAVG: 44932500 -24.9516 54.0271 51.9317 50.9318 -13.5359 -12.2231 50.3072 -15.7977 -4.91714 TIMING: 44932500 CPU: 33898.7, 0.00838845/step Wall: 33898.7, 0.00838845/step, 11.8079 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44932500 1780.6391 10328.4035 6808.9303 86.8640 -67850.8427 -583.9012 0.0000 0.0000 21977.6880 -27452.2190 310.5778 -49429.9069 -27275.7128 308.1214 133.0738 167.8141 310521.8508 -15.2922 -14.4682 PRESSURE: 44933000 -84.5673 525.545 -225.219 525.545 -154.944 171.355 -225.219 171.355 13.2992 GPRESSURE: 44933000 -0.815071 323.935 -279.574 294.243 -157.535 42.8635 -255.594 183.945 53.6333 PRESSAVG: 44933000 19.3887 84.7109 -56.949 84.7109 -46.1015 19.9151 -56.949 19.9151 -5.66013 GPRESSAVG: 44933000 20.4431 82.7521 -58.5207 83.1139 -45.8322 18.7977 -59.0943 21.8652 -5.4273 TIMING: 44933000 CPU: 33902.9, 0.00837978/step Wall: 33902.9, 0.00837978/step, 11.7945 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44933000 1857.4361 10315.4034 6865.0893 94.6075 -67755.7015 -668.1543 0.0000 0.0000 21834.0311 -27457.2883 308.5477 -49291.3195 -27280.9889 309.8045 -75.4040 -34.9055 310167.9625 -10.7910 -10.2721 LDB: ============= START OF LOAD BALANCING ============== 33905.9 LDB: ============== END OF LOAD BALANCING =============== 33905.9 LDB: =============== DONE WITH MIGRATION ================ 33905.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33906.3 LDB: Largest compute 1114 load 0.038052 is 12.8% of average load 0.297294 LDB: Average compute 0.010222 is 3.4% of average load 0.297294 LDB: TIME 33906.3 LOAD: AVG 0.297294 MAX 0.322806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33906.3 LOAD: AVG 0.297294 MAX 0.322806 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33906.3 LOAD: AVG 0.297294 MAX 0.31291 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33906.3 LDB: =============== DONE WITH MIGRATION ================ 33906.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44933500 -395.327 -145.868 -1.60162 -145.868 -232.669 192.335 -1.60162 192.335 -167.959 GPRESSURE: 44933500 -337.126 -178.759 -84.4486 -76.0282 -441.003 -55.4346 104.904 157.443 30.4007 PRESSAVG: 44933500 -3.40673 13.2108 32.4305 13.2108 -54.5594 -21.8561 32.4305 -21.8561 -5.4192 GPRESSAVG: 44933500 -3.54816 13.338 32.0455 13.3578 -53.3527 -21.6665 34.668 -18.9598 -4.56862 TIMING: 44933500 CPU: 33907, 0.00835747/step Wall: 33907, 0.00835747/step, 11.762 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44933500 1854.3652 10509.4957 6830.9589 83.6613 -67794.3041 -697.4576 0.0000 0.0000 21998.4679 -27214.8125 310.8715 -49213.2805 -27039.8264 310.0362 -265.3183 -249.2429 310831.9630 -21.1284 -20.4898 PRESSURE: 44934000 300.882 -7.62064 44.005 -7.62064 -531.511 -278.396 44.005 -278.396 272.856 GPRESSURE: 44934000 447.53 -27.9443 232.601 -11.5874 -425.934 -179.722 -100.153 -521.099 134.308 PRESSAVG: 44934000 -13.5117 54.1631 -16.5552 54.1631 6.27746 0.190928 -16.5552 0.190928 2.26974 GPRESSAVG: 44934000 -15.0997 55.9664 -16.4465 57.6563 6.03795 0.19674 -17.8943 -0.714249 3.406 TIMING: 44934000 CPU: 33911.2, 0.00831679/step Wall: 33911.2, 0.00831679/step, 11.7036 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44934000 1839.5140 10326.5530 6845.6331 79.0275 -67602.0018 -760.3721 0.0000 0.0000 21923.0821 -27348.5642 309.8061 -49271.6463 -27169.3740 310.7654 14.0755 51.9680 310185.9995 -1.6548 -1.8853 PRESSURE: 44934500 108.376 -256.251 -280.723 -256.251 -297.274 -17.3432 -280.723 -17.3432 578.99 GPRESSURE: 44934500 134.267 -249.449 -116.633 -165.252 -250.837 -175.071 -223.756 27.746 533.889 PRESSAVG: 44934500 60.8784 -31.3082 -52.8684 -31.3082 -23.4414 1.26951 -52.8684 1.26951 23.9465 GPRESSAVG: 44934500 60.9118 -31.2962 -54.4386 -33.5957 -24.6307 0.353553 -53.2433 1.63374 23.6045 TIMING: 44934500 CPU: 33915.4, 0.00833776/step Wall: 33915.4, 0.00833776/step, 11.7319 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44934500 1844.1445 10427.5417 6870.9885 77.9002 -67498.2633 -775.6632 0.0000 0.0000 21792.3968 -27260.9548 307.9594 -49053.3516 -27103.8517 310.0665 130.0310 139.1062 309931.5282 20.4611 19.9619 LDB: ============= START OF LOAD BALANCING ============== 33919.3 LDB: ============== END OF LOAD BALANCING =============== 33919.3 LDB: =============== DONE WITH MIGRATION ================ 33919.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33919.6 LDB: Largest compute 754 load 0.042722 is 14.4% of average load 0.297066 LDB: Average compute 0.010228 is 3.4% of average load 0.297066 LDB: TIME 33919.6 LOAD: AVG 0.297066 MAX 0.319287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33919.6 LOAD: AVG 0.297066 MAX 0.319287 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33919.6 LOAD: AVG 0.297066 MAX 0.313273 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33919.6 LDB: =============== DONE WITH MIGRATION ================ 33919.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44935000 WRITING COORDINATES TO RESTART FILE AT STEP 44935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44935000 -353.711 281.717 379.396 281.717 -40.4334 -71.2672 379.396 -71.2672 -249.229 GPRESSURE: 44935000 -328.759 225.323 320.709 320.826 -73.3811 -243.359 162.17 -80.6348 -159.89 PRESSAVG: 44935000 -1.92119 -28.5825 -80.9493 -28.5825 -17.1574 -38.7099 -80.9493 -38.7099 -5.54799 GPRESSAVG: 44935000 -3.67876 -27.8644 -79.8838 -26.7788 -17.4487 -39.5204 -79.7018 -39.7788 -4.95778 TIMING: 44935000 CPU: 33919.5, 0.00838137/step Wall: 33919.5, 0.00838137/step, 11.7921 hours remaining, 3845.535156 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: 44935000 1957.4625 10350.8894 6859.4543 85.5878 -67840.9301 -680.8066 0.0000 0.0000 21907.2168 -27361.1259 309.5819 -49268.3427 -27195.2146 309.8832 -214.4577 -187.3434 311035.7812 -8.2089 -8.6951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44935000 PRESSURE: 44935500 257.687 374.925 -178.054 374.925 441.858 -318.575 -178.054 -318.575 687.366 GPRESSURE: 44935500 335.672 423.565 -164.9 352.005 448.609 -326.441 -67.275 -133.277 537.501 PRESSAVG: 44935500 46.21 -53.722 -3.18104 -53.722 -43.6009 -66.2713 -3.18104 -66.2713 -34.14 GPRESSAVG: 44935500 47.0895 -53.7032 -3.88328 -56.6971 -44.0822 -66.7744 -2.52696 -65.8937 -35.5498 TIMING: 44935500 CPU: 33923.7, 0.00835601/step Wall: 33923.7, 0.00835601/step, 11.7553 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44935500 1893.2702 10339.4634 6884.0541 88.0336 -68225.1832 -339.1627 0.0000 0.0000 21935.4110 -27424.1136 309.9804 -49359.5246 -27245.9473 309.6153 462.3037 440.5940 310498.7084 -10.5103 -10.8475 PRESSURE: 44936000 -213.786 -165.26 243.25 -165.26 512.719 -376.896 243.25 -376.896 208.142 GPRESSURE: 44936000 -54.911 -132.082 282.326 -93.3003 350.764 -427.538 41.2566 -391.206 316.662 PRESSAVG: 44936000 -36.0258 -69.3728 38.4259 -69.3728 58.1003 -30.9203 38.4259 -30.9203 -17.6607 GPRESSAVG: 44936000 -34.9356 -68.7155 36.79 -67.869 56.0551 -33.1772 37.063 -29.5352 -16.6193 TIMING: 44936000 CPU: 33927.9, 0.00840743/step Wall: 33927.9, 0.00840743/step, 11.8264 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44936000 1935.3224 10369.0166 6880.0892 76.8087 -67819.7085 -671.6777 0.0000 0.0000 21840.1463 -27390.0030 308.6341 -49230.1493 -27223.7688 309.3038 169.0250 204.1717 310136.1212 1.4713 1.5001 LDB: ============= START OF LOAD BALANCING ============== 33932.7 LDB: ============== END OF LOAD BALANCING =============== 33932.7 LDB: =============== DONE WITH MIGRATION ================ 33932.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33933 LDB: Largest compute 754 load 0.041822 is 14.1% of average load 0.297612 LDB: Average compute 0.010232 is 3.4% of average load 0.297612 LDB: TIME 33933 LOAD: AVG 0.297612 MAX 0.32204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33933 LOAD: AVG 0.297612 MAX 0.32204 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33933 LOAD: AVG 0.297612 MAX 0.313874 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33933 LDB: =============== DONE WITH MIGRATION ================ 33933 Info: useSync: 1 useProxySync: 0 PRESSURE: 44936500 -182.85 -259.183 -28.2919 -259.183 -548.114 26.9212 -28.2919 26.9212 -163.141 GPRESSURE: 44936500 -284.371 -336.365 -90.1476 -262.74 -417.903 -20.7014 74.3945 -76.2693 -231.827 PRESSAVG: 44936500 5.02608 -25.9661 -74.0771 -25.9661 -13.1109 44.678 -74.0771 44.678 34.7608 GPRESSAVG: 44936500 4.65932 -26.7079 -72.5305 -24.8904 -13.39 45.1417 -72.2912 41.6467 33.7727 TIMING: 44936500 CPU: 33932.1, 0.00843428/step Wall: 33932.1, 0.00843428/step, 11.863 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44936500 1876.6658 10338.8438 6907.5979 90.3753 -67715.4377 -715.1043 0.0000 0.0000 22016.5804 -27200.4788 311.1274 -49217.0592 -27015.8185 310.7755 -298.0350 -311.3669 310134.4520 8.8920 8.3473 PRESSURE: 44937000 242.325 -53.51 -102.077 -53.51 219.877 43.5863 -102.077 43.5863 336.555 GPRESSURE: 44937000 212.743 -30.3456 3.47047 1.85109 214.024 52.7662 -227.806 91.2733 455.489 PRESSAVG: 44937000 5.27887 -22.9012 -33.9009 -22.9012 -2.0039 97.4539 -33.9009 97.4539 37.6816 GPRESSAVG: 44937000 5.32963 -20.599 -33.2401 -23.5785 -2.47968 98.3948 -35.0738 96.7792 35.3731 TIMING: 44937000 CPU: 33936.3, 0.00837003/step Wall: 33936.3, 0.00837003/step, 11.7715 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44937000 1883.7868 10511.0154 6845.8465 81.5946 -67882.8914 -659.8104 0.0000 0.0000 22182.7695 -27037.6890 313.4759 -49220.4584 -26870.0816 311.7003 266.2524 294.0855 308491.2143 13.6522 12.7410 PRESSURE: 44937500 198.373 -58.8798 -108.938 -58.8798 371.912 12.2555 -108.938 12.2555 41.5823 GPRESSURE: 44937500 29.6164 34.6927 -143.727 -41.6226 552.929 49.8133 -51.278 53.777 50.1057 PRESSAVG: 44937500 -13.6434 5.66711 -19.2744 5.66711 -11.0136 9.40918 -19.2744 9.40918 1.67802 GPRESSAVG: 44937500 -14.1203 6.86854 -18.7813 7.23667 -10.3284 7.78192 -20.9093 9.70575 1.55142 TIMING: 44937500 CPU: 33940.5, 0.00839998/step Wall: 33940.5, 0.00839998/step, 11.8125 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44937500 1904.5550 10312.4201 6826.6744 80.8791 -67587.6937 -755.0856 0.0000 0.0000 22023.8311 -27194.4196 311.2299 -49218.2506 -27017.0626 311.3846 203.9556 210.8837 310657.6619 -7.6597 -7.6324 LDB: ============= START OF LOAD BALANCING ============== 33946.1 LDB: ============== END OF LOAD BALANCING =============== 33946.1 LDB: =============== DONE WITH MIGRATION ================ 33946.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33946.5 LDB: Largest compute 952 load 0.042070 is 14.2% of average load 0.297246 LDB: Average compute 0.010225 is 3.4% of average load 0.297246 LDB: TIME 33946.5 LOAD: AVG 0.297246 MAX 0.31917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33946.5 LOAD: AVG 0.297246 MAX 0.31917 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33946.5 LOAD: AVG 0.297246 MAX 0.313343 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33946.5 LDB: =============== DONE WITH MIGRATION ================ 33946.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44938000 213.087 139.615 -189.018 139.615 271.374 -48.355 -189.018 -48.355 431.196 GPRESSURE: 44938000 281.587 215.217 -187.809 93.4152 201.423 -228.454 -92.9677 -162.224 447.858 PRESSAVG: 44938000 -49.244 -59.2378 -82.3097 -59.2378 38.1252 8.23875 -82.3097 8.23875 23.5205 GPRESSAVG: 44938000 -47.81 -58.0907 -84.0841 -59.7082 37.4974 8.00055 -82.8501 8.26661 24.0387 TIMING: 44938000 CPU: 33944.8, 0.00846569/step Wall: 33944.8, 0.00846569/step, 11.9037 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44938000 1885.0835 10445.7568 6845.7767 78.3023 -67933.5170 -589.5642 0.0000 0.0000 21874.9942 -27393.1677 309.1266 -49268.1618 -27233.4760 310.6236 305.2189 310.2892 310573.6235 4.1339 4.5754 PRESSURE: 44938500 478.827 -24.5038 -164.004 -24.5038 34.4781 469.24 -164.004 469.24 72.0512 GPRESSURE: 44938500 297.713 -126.754 -114.16 -7.72558 151.44 327.662 -149.229 343.155 200.003 PRESSAVG: 44938500 -56.2901 -9.68561 1.8132 -9.68561 -6.3457 -30.499 1.8132 -30.499 -22.587 GPRESSAVG: 44938500 -56.9488 -11.2618 4.98775 -10.3189 -5.2138 -31.1213 -0.471085 -32.2496 -21.1818 TIMING: 44938500 CPU: 33949, 0.0083875/step Wall: 33949, 0.00838751/step, 11.7926 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44938500 1831.1870 10239.7171 6883.3662 92.7264 -68103.2460 -352.0476 0.0000 0.0000 21952.2570 -27456.0399 310.2184 -49408.2969 -27283.0546 310.0373 195.1186 216.3854 310525.9998 -28.4076 -27.7815 PRESSURE: 44939000 -7.98103 78.0662 197.525 78.0662 380.222 -251.588 197.525 -251.588 1110.65 GPRESSURE: 44939000 9.11474 29.6554 273.373 46.2039 366.215 -197.368 255.288 -441.201 1105.06 PRESSAVG: 44939000 -53.2139 -38.9262 9.9273 -38.9262 35.114 28.9573 9.9273 28.9573 -12.5547 GPRESSAVG: 44939000 -51.53 -37.8215 10.9933 -39.6847 33.0357 27.9793 9.84157 29.7675 -14.6552 TIMING: 44939000 CPU: 33953.1, 0.00836733/step Wall: 33953.1, 0.00836733/step, 11.7631 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44939000 1844.8414 10370.7721 6906.3928 86.0860 -67775.5278 -452.3931 0.0000 0.0000 21784.1368 -27235.6918 307.8426 -49019.8286 -27059.7792 309.9188 494.2956 493.4636 309681.2418 -10.2182 -11.0498 PRESSURE: 44939500 -141.625 -216.096 70.8195 -216.096 -102.567 -68.0484 70.8195 -68.0484 -482.152 GPRESSURE: 44939500 -35.6724 -238.232 199 -111.026 -227.287 -110.382 -89.39 -69.7568 -382.504 PRESSAVG: 44939500 -48.4588 -27.0315 29.2138 -27.0315 76.8752 25.3793 29.2138 25.3793 16.4095 GPRESSAVG: 44939500 -48.7451 -26.5359 29.5087 -24.1706 74.7946 25.7406 28.922 26.7007 16.8564 TIMING: 44939500 CPU: 33957.3, 0.00833125/step Wall: 33957.3, 0.00833125/step, 11.7112 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44939500 1808.5772 10213.0523 6875.2362 83.0352 -67707.9242 -626.3088 0.0000 0.0000 22018.8478 -27335.4843 311.1595 -49354.3320 -27153.6672 309.4714 -242.1148 -215.1545 311393.0051 14.9419 14.3020 LDB: ============= START OF LOAD BALANCING ============== 33959.5 LDB: ============== END OF LOAD BALANCING =============== 33959.5 LDB: =============== DONE WITH MIGRATION ================ 33959.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33959.9 LDB: Largest compute 754 load 0.042634 is 14.3% of average load 0.297680 LDB: Average compute 0.010208 is 3.4% of average load 0.297680 LDB: TIME 33959.9 LOAD: AVG 0.29768 MAX 0.324245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33959.9 LOAD: AVG 0.29768 MAX 0.324245 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33959.9 LOAD: AVG 0.29768 MAX 0.313979 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33959.9 LDB: =============== DONE WITH MIGRATION ================ 33959.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44940000 WRITING COORDINATES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44940000 16.1321 140.893 193.402 140.893 -261.016 -82.5057 193.402 -82.5057 -421.635 GPRESSURE: 44940000 -0.304251 61.1259 69.2861 359.019 -328.961 -201.1 283.05 -190.588 -274.714 PRESSAVG: 44940000 22.2381 14.3511 2.68682 14.3511 -8.42388 89.3947 2.68682 89.3947 3.06483 GPRESSAVG: 44940000 21.9981 13.6595 2.03271 15.4117 -9.17959 90.0135 2.87525 90.5749 3.67103 TIMING: 44940000 CPU: 33961.5, 0.00843153/step Wall: 33961.5, 0.00843153/step, 11.851 hours remaining, 3845.535156 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: 44940000 1865.6371 10292.1719 6856.3048 78.7062 -67599.0456 -800.4521 0.0000 0.0000 22158.3650 -27148.3128 313.1310 -49306.6777 -26976.6448 310.0726 -222.1728 -201.3265 310577.7293 5.6264 5.4965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44940000 PRESSURE: 44940500 -61.6072 191.419 -49.4755 191.419 -414.324 123.022 -49.4755 123.022 -886.465 GPRESSURE: 44940500 -37.3955 261.13 109.755 76.9567 -488.592 204.759 26.4439 198.868 -776.958 PRESSAVG: 44940500 7.26219 -0.0914855 -26.5128 -0.0914855 -21.7296 34.0118 -26.5128 34.0118 -27.6294 GPRESSAVG: 44940500 6.77786 0.653053 -26.2824 -1.81646 -21.8877 34.1931 -26.3344 33.2521 -27.9821 TIMING: 44940500 CPU: 33965.8, 0.00854108/step Wall: 33965.8, 0.00854108/step, 12.0038 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44940500 1931.5111 10355.0402 6846.6349 84.1008 -67721.2933 -607.5758 0.0000 0.0000 21753.8617 -27357.7205 307.4148 -49111.5821 -27184.9668 311.2315 -454.1319 -434.3151 311379.2876 -14.0323 -14.3640 PRESSURE: 44941000 57.5249 135.293 11.8084 135.293 -371.875 -436.932 11.8084 -436.932 249.27 GPRESSURE: 44941000 21.4401 196.046 142.533 53.3909 -291.478 -359.458 -187.378 -584.139 223.891 PRESSAVG: 44941000 -85.1179 -44.465 52.4357 -44.465 29.7231 106.533 52.4357 106.533 -14.615 GPRESSAVG: 44941000 -84.4519 -43.673 51.3118 -45.0034 30.0829 106.986 51.8762 108.047 -14.316 TIMING: 44941000 CPU: 33970, 0.00834384/step Wall: 33970, 0.00834384/step, 11.7254 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44941000 1867.1475 10343.9088 6820.8164 88.9517 -67742.1876 -742.6084 0.0000 0.0000 21907.9027 -27456.0689 309.5916 -49363.9716 -27289.9357 309.1044 -21.6934 -15.3823 310510.5816 -23.3366 -22.8950 LDB: ============= START OF LOAD BALANCING ============== 33973 LDB: ============== END OF LOAD BALANCING =============== 33973 LDB: =============== DONE WITH MIGRATION ================ 33973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33973.4 LDB: Largest compute 754 load 0.043637 is 14.7% of average load 0.297633 LDB: Average compute 0.010249 is 3.4% of average load 0.297633 LDB: TIME 33973.4 LOAD: AVG 0.297633 MAX 0.314609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33973.4 LOAD: AVG 0.297633 MAX 0.314609 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33973.4 LOAD: AVG 0.297633 MAX 0.31388 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33973.4 LDB: =============== DONE WITH MIGRATION ================ 33973.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44941500 345.319 45.8835 -376.299 45.8835 31.3542 -191.242 -376.299 -191.242 126.972 GPRESSURE: 44941500 353.913 -1.4456 -395.925 3.80109 52.3682 -80.8997 -221.906 -316.604 210.795 PRESSAVG: 44941500 -39.1155 -38.8723 8.53528 -38.8723 12.7441 10.4933 8.53528 10.4933 14.5287 GPRESSAVG: 44941500 -38.1286 -37.895 7.92655 -39.1242 13.6136 12.7484 9.58771 7.11825 14.4201 TIMING: 44941500 CPU: 33974.1, 0.00834906/step Wall: 33974.1, 0.00834906/step, 11.7316 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44941500 1882.3187 10362.2044 6869.7006 73.4408 -67639.2184 -534.8520 0.0000 0.0000 21922.7662 -27063.6396 309.8017 -48986.4058 -26884.4572 311.2457 167.8819 205.6920 310271.7349 -3.9476 -3.3650 PRESSURE: 44942000 49.2378 -258.21 -70.7218 -258.21 346.956 175.334 -70.7218 175.334 344.219 GPRESSURE: 44942000 159.452 -301.212 -60.4983 -315.771 487.615 138.098 -163.14 209.235 181.248 PRESSAVG: 44942000 -16.0794 8.72284 13.3001 8.72284 10.8829 -5.19856 13.3001 -5.19856 -14.6488 GPRESSAVG: 44942000 -15.7155 7.12346 14.887 9.06412 10.7507 -6.52666 13.4382 -2.32936 -14.5492 TIMING: 44942000 CPU: 33978.3, 0.00833198/step Wall: 33978.3, 0.00833197/step, 11.7064 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44942000 1832.1817 10346.5536 6850.6513 83.0972 -67751.6030 -555.8067 0.0000 0.0000 22172.1774 -27022.7483 313.3262 -49194.9257 -26860.5782 311.8931 246.8041 276.1051 311097.9035 -6.6151 -6.5046 PRESSURE: 44942500 -88.1327 -126.422 -202.466 -126.422 63.1646 59.4962 -202.466 59.4962 190.607 GPRESSURE: 44942500 49.1612 -246.454 -153.02 7.03768 47.5501 -2.6985 -120.751 23.7534 132.468 PRESSAVG: 44942500 -3.12345 -29.5576 29.2185 -29.5576 62.9419 -46.0612 29.2185 -46.0612 -2.34286 GPRESSAVG: 44942500 -4.30172 -30.9834 28.2881 -27.827 61.4988 -44.3392 31.2423 -46.1406 -3.5001 TIMING: 44942500 CPU: 33982.5, 0.00842289/step Wall: 33982.5, 0.00842289/step, 11.833 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44942500 1856.4370 10231.3906 6869.0937 72.5453 -67769.3027 -583.8301 0.0000 0.0000 22116.3139 -27207.3523 312.5368 -49323.6662 -27029.2974 311.4893 55.2129 76.3930 310211.7393 19.1585 17.8990 LDB: ============= START OF LOAD BALANCING ============== 33986.4 LDB: ============== END OF LOAD BALANCING =============== 33986.4 LDB: =============== DONE WITH MIGRATION ================ 33986.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33986.8 LDB: Largest compute 754 load 0.042616 is 14.3% of average load 0.297116 LDB: Average compute 0.010226 is 3.4% of average load 0.297116 LDB: TIME 33986.8 LOAD: AVG 0.297116 MAX 0.326635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 33986.8 LOAD: AVG 0.297116 MAX 0.326635 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 33986.8 LOAD: AVG 0.297116 MAX 0.313296 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 33986.8 LDB: =============== DONE WITH MIGRATION ================ 33986.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44943000 -94.2686 84.7989 66.7929 84.7989 -106.047 70.2005 66.7929 70.2005 -475.291 GPRESSURE: 44943000 -231.625 -0.427839 267.435 362.585 -37.9576 106.375 129.861 153.971 -345.668 PRESSAVG: 44943000 -1.42101 -3.12245 24.2151 -3.12245 3.54165 -55.2961 24.2151 -55.2961 11.8917 GPRESSAVG: 44943000 -2.93579 -1.64367 25.2741 -3.73098 3.8182 -56.0048 23.6609 -53.7516 11.021 TIMING: 44943000 CPU: 33986.7, 0.00843776/step Wall: 33986.7, 0.00843776/step, 11.8527 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44943000 1873.0213 10388.0523 6806.3818 88.8088 -67369.0543 -819.8232 0.0000 0.0000 21970.2665 -27062.3468 310.4729 -49032.6134 -26895.9543 311.2622 -225.2019 -205.0835 311288.3581 4.6708 3.9678 PRESSURE: 44943500 170.157 65.2603 -33.0454 65.2603 -98.7553 -156.196 -33.0454 -156.196 356.505 GPRESSURE: 44943500 135.359 107.651 -162.033 70.2296 44.1607 -61.5939 -14.1402 -89.1098 320.891 PRESSAVG: 44943500 -47.4725 20.504 5.90387 20.504 49.2272 28.8285 5.90387 28.8285 -19.4847 GPRESSAVG: 44943500 -49.259 19.959 3.5905 20.3655 47.2721 28.3212 5.34353 28.6673 -19.6574 TIMING: 44943500 CPU: 33990.9, 0.00834157/step Wall: 33990.9, 0.00834157/step, 11.7164 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44943500 1871.0227 10402.4353 6853.9451 84.8521 -67707.8233 -717.5804 0.0000 0.0000 22109.8201 -27103.3285 312.4450 -49213.1486 -26925.7290 311.9587 142.6355 166.8035 309375.4595 -5.9100 -7.2148 PRESSURE: 44944000 -172.984 71.727 -49.6423 71.727 40.7418 -347.334 -49.6423 -347.334 -45.0426 GPRESSURE: 44944000 -109.445 102.632 11.8617 158.236 39.8906 -228.159 -211.658 -285.396 -84.9297 PRESSAVG: 44944000 46.1158 20.9989 0.0692518 20.9989 -64.3289 -26.4769 0.0692519 -26.4769 -8.41175 GPRESSAVG: 44944000 47.8605 22.3819 1.55839 20.0872 -65.4874 -26.6557 0.770922 -28.9565 -9.77929 TIMING: 44944000 CPU: 33995.1, 0.00834637/step Wall: 33995.1, 0.00834637/step, 11.722 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44944000 1879.9827 10443.2599 6837.3565 92.7413 -67697.6388 -800.9754 0.0000 0.0000 22163.1403 -27082.1336 313.1985 -49245.2738 -26901.5274 310.8651 -59.0951 -51.4945 310828.3236 -8.8750 -9.1354 LDB: ============= START OF LOAD BALANCING ============== 33999.8 LDB: ============== END OF LOAD BALANCING =============== 33999.8 LDB: =============== DONE WITH MIGRATION ================ 33999.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34000.2 LDB: Largest compute 754 load 0.039314 is 13.2% of average load 0.297350 LDB: Average compute 0.010231 is 3.4% of average load 0.297350 LDB: TIME 34000.2 LOAD: AVG 0.29735 MAX 0.324025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34000.2 LOAD: AVG 0.29735 MAX 0.324025 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34000.2 LOAD: AVG 0.29735 MAX 0.313285 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34000.2 LDB: =============== DONE WITH MIGRATION ================ 34000.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44944500 355.971 168.448 -225.153 168.448 -231.991 -35.5727 -225.153 -35.5727 624.562 GPRESSURE: 44944500 160.332 90.4982 -220.815 156.868 -57.1576 -38.0898 -172.178 95.283 676.78 PRESSAVG: 44944500 78.7721 13.0203 -7.81069 13.0203 -59.0286 52.2391 -7.81069 52.2391 -3.34738 GPRESSAVG: 44944500 77.9523 12.3286 -6.1042 13.2578 -59.7649 51.6438 -5.99533 51.9573 -3.55323 TIMING: 44944500 CPU: 33999.3, 0.00838506/step Wall: 33999.3, 0.00838506/step, 11.7752 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44944500 1887.0019 10322.1158 6849.0861 80.7717 -67734.9275 -512.0180 0.0000 0.0000 22145.3027 -26962.6673 312.9465 -49107.9700 -26780.7004 312.2302 249.5140 259.9851 311540.5929 5.4654 4.8780 WRITING COORDINATES TO DCD FILE AT STEP 44945000 WRITING COORDINATES TO RESTART FILE AT STEP 44945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44945000 55.8395 -123.648 -0.574768 -123.648 -87.7383 115.242 -0.574768 115.242 89.9353 GPRESSURE: 44945000 211.601 -152.588 -149.874 -15.2596 -1.13659 337.753 -115.991 -58.3791 -69.4019 PRESSAVG: 44945000 33.5227 24.5668 -9.92723 24.5668 -8.05102 21.5959 -9.92723 21.5959 -36.0817 GPRESSAVG: 44945000 33.1049 26.5077 -10.4868 25.7415 -8.94374 22.761 -8.1036 21.1582 -36.3634 TIMING: 44945000 CPU: 34003.5, 0.00836291/step Wall: 34003.5, 0.00836291/step, 11.7429 hours remaining, 3845.535156 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: 44945000 1907.8198 10353.4315 6872.6085 87.3267 -67866.5868 -578.5786 0.0000 0.0000 22028.4010 -27195.5780 311.2945 -49223.9790 -27019.9674 311.4991 19.3455 47.0210 310531.7293 -3.5367 -4.0674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44945000 PRESSURE: 44945500 -346.802 190.044 520.379 190.044 -72.9889 -140.205 520.379 -140.205 289.346 GPRESSURE: 44945500 -314.045 -17.2421 593.037 166.783 5.00927 -69.4096 262.299 101.032 226.037 PRESSAVG: 44945500 -0.397074 20.4296 0.691938 20.4296 -9.31477 42.0407 0.691938 42.0407 31.9439 GPRESSAVG: 44945500 -0.348846 19.4406 1.41008 20.0688 -6.69872 41.7522 0.179323 43.2903 31.9804 TIMING: 44945500 CPU: 34007.7, 0.00840634/step Wall: 34007.7, 0.00840634/step, 11.8027 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44945500 1891.4758 10365.3770 6848.1511 79.9671 -67974.0991 -508.5751 0.0000 0.0000 22119.2205 -27178.4826 312.5779 -49297.7031 -27009.0054 310.8781 -43.4816 -27.6663 310770.1480 7.4107 8.3110 LDB: ============= START OF LOAD BALANCING ============== 34013.2 LDB: ============== END OF LOAD BALANCING =============== 34013.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34013.2 LDB: ============= START OF LOAD BALANCING ============== 34013.6 LDB: Largest compute 754 load 0.039228 is 13.2% of average load 0.296923 LDB: Average compute 0.010210 is 3.4% of average load 0.296923 LDB: TIME 34013.6 LOAD: AVG 0.296923 MAX 0.325501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34013.6 LOAD: AVG 0.296923 MAX 0.325501 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34013.6 LOAD: AVG 0.296923 MAX 0.313162 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34013.6 LDB: =============== DONE WITH MIGRATION ================ 34013.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44946000 412.268 -30.6954 -332.994 -30.6954 -343.034 146.872 -332.994 146.872 86.6262 GPRESSURE: 44946000 353.722 -51.246 -407.666 -162.484 -128.351 137.934 -348.613 177.21 -26.0098 PRESSAVG: 44946000 70.5141 18.9723 17.3751 18.9723 -8.93163 71.4221 17.3751 71.4221 -26.848 GPRESSAVG: 44946000 69.1338 19.2998 18.2529 17.4937 -7.75474 71.4281 17.7381 70.9331 -27.5001 TIMING: 44946000 CPU: 34011.8, 0.00837493/step Wall: 34011.8, 0.00837493/step, 11.7575 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44946000 1806.5533 10357.2780 6848.2016 80.6780 -68069.5716 -403.3749 0.0000 0.0000 22132.3202 -27247.9154 312.7630 -49380.2356 -27077.1136 309.6385 51.9534 66.4537 310763.1934 11.5781 11.2930 PRESSURE: 44946500 -274.466 -202.889 -181.58 -202.889 88.0802 -124.997 -181.58 -124.997 74.6741 GPRESSURE: 44946500 -145.405 -95.5061 -195.967 -212.004 193.152 17.2225 -61.1707 168.013 -130.991 PRESSAVG: 44946500 1.27937 43.8585 -36.0511 43.8585 -10.6001 -10.2071 -36.0511 -10.2071 15.5148 GPRESSAVG: 44946500 2.35872 41.8026 -34.2776 45.1097 -12.1163 -10.5274 -37.7859 -10.777 15.5179 TIMING: 44946500 CPU: 34016, 0.00837024/step Wall: 34016, 0.00837024/step, 11.7497 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44946500 1878.8668 10185.3778 6855.3548 96.6487 -67421.4976 -800.0493 0.0000 0.0000 21951.4130 -27253.8856 310.2065 -49205.2986 -27075.0209 310.4060 -37.2373 -27.7480 311312.2404 2.0647 1.9201 PRESSURE: 44947000 -344.613 -87.3014 -206.173 -87.3014 -75.5938 112.715 -206.173 112.715 426.985 GPRESSURE: 44947000 -377.602 -79.4825 -312.681 -11.5796 6.74787 241.336 -453.876 84.7141 397.824 PRESSAVG: 44947000 -39.1829 -1.57432 -31.9227 -1.57432 -19.8795 14.9134 -31.9227 14.9134 3.05245 GPRESSAVG: 44947000 -38.7326 1.0085 -32.7465 -0.363787 -20.7341 13.5279 -32.0336 13.4964 1.50362 TIMING: 44947000 CPU: 34020.2, 0.00837806/step Wall: 34020.2, 0.00837806/step, 11.7595 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44947000 1837.0287 10275.0996 6930.9273 85.2136 -68074.0337 -293.0309 0.0000 0.0000 22171.1994 -27067.5958 313.3124 -49238.7953 -26892.0255 310.5578 2.2592 8.9901 310536.4189 -18.6700 -19.3210 PRESSURE: 44947500 -604.38 -34.4646 -64.4993 -34.4646 143.475 -110.005 -64.4993 -110.005 -669.367 GPRESSURE: 44947500 -575.508 25.949 -125.306 -173.572 214.424 -117.435 159.47 -91.8231 -646.068 PRESSAVG: 44947500 -12.4027 -14.4018 23.8879 -14.4018 35.2485 -37.2238 23.8879 -37.2238 -21.0878 GPRESSAVG: 44947500 -12.987 -14.936 22.1946 -16.1055 32.8836 -38.2418 26.2021 -39.11 -18.3156 TIMING: 44947500 CPU: 34024.4, 0.00835402/step Wall: 34024.4, 0.00835402/step, 11.7246 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44947500 1860.1424 10151.5563 6843.8070 85.4868 -67589.3081 -698.8159 0.0000 0.0000 21936.9760 -27410.1555 310.0025 -49347.1314 -27229.1277 309.6589 -376.7574 -335.7172 309835.8841 0.5860 0.5270 LDB: ============= START OF LOAD BALANCING ============== 34026.6 LDB: ============== END OF LOAD BALANCING =============== 34026.6 LDB: =============== DONE WITH MIGRATION ================ 34026.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34027 LDB: Largest compute 140 load 0.038866 is 13.0% of average load 0.298087 LDB: Average compute 0.010253 is 3.4% of average load 0.298087 LDB: TIME 34027 LOAD: AVG 0.298087 MAX 0.329801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34027 LOAD: AVG 0.298087 MAX 0.329801 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34027 LOAD: AVG 0.298087 MAX 0.314415 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34027 LDB: =============== DONE WITH MIGRATION ================ 34027 Info: useSync: 1 useProxySync: 0 PRESSURE: 44948000 393.714 47.1839 74.7554 47.1839 365.904 -225.757 74.7554 -225.757 -225.673 GPRESSURE: 44948000 240.447 121.531 27.6954 38.4308 512.886 -61.9013 -35.016 -388.827 -97.1266 PRESSAVG: 44948000 -37.5847 -1.81946 -8.40788 -1.81946 33.3321 36.1805 -8.40788 36.1805 41.4533 GPRESSAVG: 44948000 -39.2869 0.197175 -6.67152 -0.105053 33.5857 34.9829 -10.2631 38.3738 40.2569 TIMING: 44948000 CPU: 34028.6, 0.00838351/step Wall: 34028.6, 0.00838351/step, 11.7649 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44948000 1890.7352 10339.0033 6798.7355 79.0817 -67771.7559 -644.1972 0.0000 0.0000 22178.5583 -27129.8391 313.4164 -49308.3974 -26955.9336 309.8566 177.9816 218.7357 310082.3866 12.4003 11.5186 PRESSURE: 44948500 -56.1619 99.1225 379.226 99.1225 37.1301 -9.41253 379.226 -9.41253 -16.4868 GPRESSURE: 44948500 1.1409 265.807 463.494 -101.907 84.1059 -44.176 516.808 -45.2141 41.6101 PRESSAVG: 44948500 41.3003 32.1641 21.1522 32.1641 -46.3178 -34.3061 21.1522 -34.3061 3.86304 GPRESSAVG: 44948500 41.8637 29.931 22.352 32.8444 -45.1037 -34.8275 23.7076 -34.2312 3.84418 TIMING: 44948500 CPU: 34032.7, 0.00831427/step Wall: 34032.7, 0.00831427/step, 11.6665 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44948500 1856.3922 10240.7463 6867.5808 86.3023 -67622.8916 -604.3067 0.0000 0.0000 21788.7785 -27387.3982 307.9082 -49176.1767 -27218.4271 310.2520 -11.8395 42.2856 311128.0365 -0.3848 0.2014 PRESSURE: 44949000 204.551 -168.245 -61.5384 -168.245 949.237 -221.422 -61.5384 -221.422 64.2818 GPRESSURE: 44949000 366.675 9.59551 -4.69634 -144.963 760.481 -199.689 -136.482 -76.4287 96.7494 PRESSAVG: 44949000 31.528 8.91579 26.1513 8.91579 -25.9427 -25.2019 26.1513 -25.2019 -1.31129 GPRESSAVG: 44949000 30.5187 11.8986 25.3012 8.6237 -24.7694 -26.5329 25.9669 -23.9768 -1.89097 TIMING: 44949000 CPU: 34037, 0.00842902/step Wall: 34037, 0.00842902/step, 11.8264 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44949000 1848.3903 10207.7671 6877.9033 78.5137 -67832.3421 -579.1576 0.0000 0.0000 21836.2812 -27562.6441 308.5795 -49398.9253 -27387.1916 309.3984 406.0235 407.9684 309588.2331 1.4247 1.2861 LDB: ============= START OF LOAD BALANCING ============== 34040 LDB: ============== END OF LOAD BALANCING =============== 34040 LDB: =============== DONE WITH MIGRATION ================ 34040 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34040.4 LDB: Largest compute 754 load 0.040247 is 13.5% of average load 0.298296 LDB: Average compute 0.010251 is 3.4% of average load 0.298296 LDB: TIME 34040.4 LOAD: AVG 0.298296 MAX 0.317487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34040.4 LOAD: AVG 0.298296 MAX 0.317487 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34040.4 LOAD: AVG 0.298296 MAX 0.314605 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34040.4 LDB: =============== DONE WITH MIGRATION ================ 34040.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44949500 424.92 108.543 -105.206 108.543 227.328 -41.5434 -105.206 -41.5434 619.875 GPRESSURE: 44949500 242.894 43.3709 21.4243 64.0811 408.962 26.7792 -237.018 -65.4925 694.809 PRESSAVG: 44949500 31.1261 21.1059 80.4124 21.1059 -18.5988 -63.7113 80.4124 -63.7113 -4.22327 GPRESSAVG: 44949500 28.5655 19.8663 79.0452 20.8911 -17.4261 -61.8014 81.9969 -64.6159 -2.24854 TIMING: 44949500 CPU: 34041.2, 0.00842353/step Wall: 34041.2, 0.00842353/step, 11.8175 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44949500 1875.9165 10337.4166 6906.8646 70.6273 -67885.3921 -525.1806 0.0000 0.0000 21892.2866 -27327.4611 309.3710 -49219.7477 -27155.7348 309.3362 424.0410 448.8881 310204.8441 2.7680 2.9636 WRITING COORDINATES TO DCD FILE AT STEP 44950000 WRITING COORDINATES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44950000 342.468 73.7326 376.439 73.7326 225.492 -222.157 376.439 -222.157 117.846 GPRESSURE: 44950000 468.176 198.696 551.317 -45.7541 174.025 -169.848 363.584 -239.351 72.8961 PRESSAVG: 44950000 11.0752 -1.9388 36.4162 -1.9388 -15.4171 -44.1714 36.4162 -44.1714 2.3876 GPRESSAVG: 44950000 11.0832 -1.18942 35.2097 -1.00508 -16.4677 -44.0756 38.625 -46.3119 3.45066 TIMING: 44950000 CPU: 34045.3, 0.00831097/step Wall: 34045.3, 0.00831097/step, 11.6584 hours remaining, 3845.535156 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: 44950000 1876.3140 10375.1719 6801.1271 96.8226 -67677.3507 -543.5980 0.0000 0.0000 22037.8584 -27033.6548 311.4281 -49071.5132 -26863.4530 310.6205 228.6022 238.3657 311053.5992 -0.6514 -0.6446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44950000 PRESSURE: 44950500 -135.393 -352.97 -139.884 -352.97 -55.371 35.4548 -139.884 35.4548 201.16 GPRESSURE: 44950500 -62.5375 -228.928 -128.196 -496.286 33.5309 -25.7507 -283.539 16.8458 79.841 PRESSAVG: 44950500 -14.9658 -25.6141 29.2949 -25.6141 19.4935 36.9477 29.2949 36.9477 25.4071 GPRESSAVG: 44950500 -13.7456 -26.5123 27.821 -25.1013 17.612 36.6993 28.5917 36.8311 23.5438 TIMING: 44950500 CPU: 34049.5, 0.00831982/step Wall: 34049.5, 0.00831982/step, 11.6697 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44950500 1842.7923 10220.8888 6836.2277 79.8459 -67873.2347 -619.9625 0.0000 0.0000 22042.1016 -27471.3408 311.4881 -49513.4424 -27302.5063 309.6815 3.4655 16.9448 311214.6551 9.9783 9.1367 LDB: ============= START OF LOAD BALANCING ============== 34053.4 LDB: ============== END OF LOAD BALANCING =============== 34053.4 LDB: =============== DONE WITH MIGRATION ================ 34053.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34053.7 LDB: Largest compute 144 load 0.038333 is 12.8% of average load 0.298462 LDB: Average compute 0.010221 is 3.4% of average load 0.298462 LDB: TIME 34053.7 LOAD: AVG 0.298462 MAX 0.316722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34053.7 LOAD: AVG 0.298462 MAX 0.316722 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34053.7 LOAD: AVG 0.298462 MAX 0.314664 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34053.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34053.7 PRESSURE: 44951000 -239.523 -101.406 -158.838 -101.406 -223.175 -399.569 -158.838 -399.569 81.3003 GPRESSURE: 44951000 -200.754 56.2868 -139.498 -40.892 -83.9915 -386.277 67.4825 -337.885 17.1585 PRESSAVG: 44951000 -29.1256 -2.92506 -54.0743 -2.92506 33.2643 9.153 -54.0743 9.153 5.47754 GPRESSAVG: 44951000 -29.0635 -2.68362 -52.4132 -4.48416 31.4714 8.90382 -53.7077 9.0173 6.10096 TIMING: 44951000 CPU: 34053.7, 0.00838887/step Wall: 34053.7, 0.00838887/step, 11.7654 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44951000 1846.9781 10308.9829 6804.8850 79.3640 -67585.0136 -657.4740 0.0000 0.0000 21942.2140 -27260.0636 310.0765 -49202.2776 -27082.9299 309.2657 -127.1325 -89.1956 311950.0105 3.2054 2.8363 PRESSURE: 44951500 128.044 -108.685 334.215 -108.685 67.5052 -312.258 334.215 -312.258 174.363 GPRESSURE: 44951500 81.116 -107.923 154.152 -247.59 231.685 -288.756 207.767 -263.614 108.053 PRESSAVG: 44951500 -10.171 11.4371 -1.93402 11.4371 56.6716 85.8463 -1.93402 85.8463 21.6198 GPRESSAVG: 44951500 -10.3279 11.8043 -1.22462 9.67639 56.3495 85.809 -0.803029 84.4694 21.8591 TIMING: 44951500 CPU: 34057.9, 0.00833625/step Wall: 34057.9, 0.00833625/step, 11.6904 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44951500 1843.0790 10298.8503 6834.2241 87.0550 -67851.3033 -401.4358 0.0000 0.0000 22151.9921 -27037.5386 313.0410 -49189.5307 -26860.7451 310.2749 123.3040 140.2847 313229.2559 22.7068 22.6269 PRESSURE: 44952000 21.1077 -228.818 -109.266 -228.818 -493.725 25.2493 -109.266 25.2493 385.478 GPRESSURE: 44952000 81.1945 -137.696 -359.901 43.2655 -503.099 64.3313 -153.731 -99.0858 309.303 PRESSAVG: 44952000 15.5353 49.9622 5.15188 49.9622 24.417 36.6769 5.15188 36.6769 -2.74561 GPRESSAVG: 44952000 18.9772 51.1044 5.72399 51.3458 23.28 35.5507 4.25714 36.4216 -1.99632 TIMING: 44952000 CPU: 34062, 0.00838983/step Wall: 34062, 0.00838983/step, 11.7644 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44952000 1841.3055 10290.3069 6855.1817 91.3973 -67544.2441 -649.8217 0.0000 0.0000 22014.4467 -27101.4277 311.0973 -49115.8744 -26927.9155 311.1301 -29.0464 -37.5340 312548.3819 12.4022 13.4203 LDB: ============= START OF LOAD BALANCING ============== 34066.8 LDB: ============== END OF LOAD BALANCING =============== 34066.8 LDB: =============== DONE WITH MIGRATION ================ 34066.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34067.1 LDB: Largest compute 143 load 0.036724 is 12.4% of average load 0.295641 LDB: Average compute 0.010154 is 3.4% of average load 0.295641 LDB: TIME 34067.1 LOAD: AVG 0.295641 MAX 0.329182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34067.1 LOAD: AVG 0.295641 MAX 0.329182 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34067.1 LOAD: AVG 0.295641 MAX 0.311787 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34067.1 LDB: =============== DONE WITH MIGRATION ================ 34067.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44952500 303.432 -117.585 -241.904 -117.585 -89.0409 164.494 -241.904 164.494 323.249 GPRESSURE: 44952500 375.068 -188.825 -212.505 11.2776 -29.4293 179.588 -151.808 369.774 297.476 PRESSAVG: 44952500 -10.6245 21.4383 -13.8728 21.4383 -16.6813 -14.8155 -13.8728 -14.8155 6.80876 GPRESSAVG: 44952500 -10.8835 20.7997 -16.1989 17.5886 -13.171 -15.9796 -15.4144 -16.0298 6.46553 TIMING: 44952500 CPU: 34066.3, 0.00841062/step Wall: 34066.3, 0.00841062/step, 11.7924 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44952500 1878.0314 10232.9061 6855.5641 92.7730 -67396.4675 -591.3704 0.0000 0.0000 22039.3554 -26889.2081 311.4493 -48928.5634 -26716.8005 311.2396 179.2132 214.3716 312232.4714 -6.8323 -5.8630 PRESSURE: 44953000 -591.045 139.337 113.498 139.337 84.6651 439.07 113.498 439.07 -488.755 GPRESSURE: 44953000 -440.905 269.911 151.326 23.2962 16.5878 366.923 111.497 159.53 -475.747 PRESSAVG: 44953000 74.1659 58.6941 15.3911 58.6941 -71.3268 0.771112 15.3911 0.771112 1.715 GPRESSAVG: 44953000 75.5543 58.813 15.8549 58.7533 -72.8232 -0.65612 15.1838 0.280224 1.50098 TIMING: 44953000 CPU: 34070.4, 0.0083238/step Wall: 34070.4, 0.0083238/step, 11.6695 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44953000 1898.2308 10381.2919 6838.9279 78.8232 -67429.6598 -664.6805 0.0000 0.0000 22097.2809 -26799.7856 312.2678 -48897.0665 -26626.5958 312.1085 -331.7116 -300.0212 314391.1843 1.5181 1.4107 PRESSURE: 44953500 23.0951 -211.268 -132.183 -211.268 -111.81 102.846 -132.183 102.846 611.21 GPRESSURE: 44953500 101.782 -138.135 -69.6816 -243.191 -38.0521 190.734 -25.6536 -17.4172 550.834 PRESSAVG: 44953500 8.29178 36.5611 -6.12603 36.5611 -64.3531 41.7471 -6.12603 41.7471 -14.6912 GPRESSAVG: 44953500 8.06106 35.4256 -4.69069 37.3211 -62.6278 44.326 -4.89665 40.9601 -16.9179 TIMING: 44953500 CPU: 34074.6, 0.00833633/step Wall: 34074.6, 0.00833633/step, 11.6859 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44953500 1915.8187 10283.8709 6866.5802 86.8265 -67575.0941 -568.9334 0.0000 0.0000 22171.7472 -26819.1839 313.3202 -48990.9311 -26646.8793 312.9745 174.1648 204.8547 312058.3800 -23.5842 -23.8282 LDB: ============= START OF LOAD BALANCING ============== 34080.2 LDB: ============== END OF LOAD BALANCING =============== 34080.2 LDB: =============== DONE WITH MIGRATION ================ 34080.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34080.5 LDB: Largest compute 952 load 0.038863 is 13.1% of average load 0.296178 LDB: Average compute 0.010187 is 3.4% of average load 0.296178 LDB: TIME 34080.5 LOAD: AVG 0.296178 MAX 0.318031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34080.5 LOAD: AVG 0.296178 MAX 0.318031 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34080.5 LOAD: AVG 0.296178 MAX 0.312412 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34080.5 LDB: =============== DONE WITH MIGRATION ================ 34080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44954000 -224.86 -290.047 90.1471 -290.047 215.947 398.805 90.1471 398.805 -137.358 GPRESSURE: 44954000 -31.8907 -505.638 23.7775 -68.321 177.774 236.767 72.0994 165.623 -228.366 PRESSAVG: 44954000 51.7447 45.278 -55.17 45.278 -34.2355 -60.5914 -55.17 -60.5914 -14.2512 GPRESSAVG: 44954000 53.7782 44.8728 -55.8788 41.9173 -33.6604 -59.7516 -54.7448 -58.7625 -13.8613 TIMING: 44954000 CPU: 34078.8, 0.0084221/step Wall: 34078.8, 0.0084221/step, 11.805 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44954000 1860.4174 10429.8261 6811.9480 76.4660 -67781.0904 -604.3204 0.0000 0.0000 22084.0091 -27122.7442 312.0803 -49206.7533 -26949.8892 310.6888 -48.7569 -27.4942 311550.1594 1.0860 2.0855 PRESSURE: 44954500 218.789 -310.574 -155.629 -310.574 -157.993 -349.361 -155.629 -349.361 108.074 GPRESSURE: 44954500 269.558 -457.243 -184.699 -334.884 -140.324 -387.711 -91.9931 -190.711 85.99 PRESSAVG: 44954500 73.4382 -6.04195 15.8447 -6.04195 -22.7012 30.1656 15.8447 30.1656 -16.7825 GPRESSAVG: 44954500 71.9921 -5.24015 14.4822 -4.98629 -22.6794 30.863 16.2408 30.6052 -17.2743 TIMING: 44954500 CPU: 34083, 0.00840335/step Wall: 34083, 0.00840335/step, 11.7775 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44954500 1868.6140 10305.5038 6889.0234 72.5834 -67821.1426 -576.5340 0.0000 0.0000 21833.1292 -27428.8228 308.5350 -49261.9520 -27254.8802 309.9279 56.2897 71.7411 311826.2263 11.3182 10.6795 WRITING COORDINATES TO DCD FILE AT STEP 44955000 WRITING COORDINATES TO RESTART FILE AT STEP 44955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44955000 261.552 213.058 47.9213 213.058 -212.063 297.315 47.9213 297.315 38.6851 GPRESSURE: 44955000 259.515 153.975 161.726 190.622 -183.82 291.215 161.77 438.131 110.869 PRESSAVG: 44955000 18.3911 8.69933 63.6616 8.69933 18.8118 67.0026 63.6616 67.0026 -10.8331 GPRESSAVG: 44955000 17.8127 8.85015 65.4226 9.14995 19.753 66.4188 64.4424 67.5989 -9.62103 TIMING: 44955000 CPU: 34087.2, 0.00840785/step Wall: 34087.2, 0.00840785/step, 11.7827 hours remaining, 3845.535156 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: 44955000 1919.2148 10352.6581 6874.5492 85.9499 -67908.8548 -406.1330 0.0000 0.0000 22077.6203 -27004.9957 311.9900 -49082.6160 -26836.9969 310.7852 29.3915 62.1882 311395.6623 8.7899 9.3149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44955000 PRESSURE: 44955500 -238.96 184.171 -199.395 184.171 -180.107 -25.2951 -199.395 -25.2951 -500.422 GPRESSURE: 44955500 -163.609 416.324 -113.227 92.9565 -187.199 -52.2694 -222.771 19.1085 -468.18 PRESSAVG: 44955500 7.47113 25.6166 -34.684 25.6166 11.2617 16.5392 -34.684 16.5392 -32.8576 GPRESSAVG: 44955500 5.53462 25.1028 -36.0728 27.7105 9.50031 17.7666 -35.1321 16.264 -33.3373 TIMING: 44955500 CPU: 34091.4, 0.00832346/step Wall: 34091.4, 0.00832346/step, 11.6632 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44955500 1919.8920 10418.6757 6921.0534 81.0568 -67483.8779 -822.7547 0.0000 0.0000 22042.2672 -26923.6875 311.4904 -48965.9547 -26748.2697 312.2172 -306.4962 -272.9962 313145.6869 -4.7082 -6.1008 LDB: ============= START OF LOAD BALANCING ============== 34093.6 LDB: ============== END OF LOAD BALANCING =============== 34093.6 LDB: =============== DONE WITH MIGRATION ================ 34093.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34093.9 LDB: Largest compute 127 load 0.037899 is 12.8% of average load 0.297140 LDB: Average compute 0.010179 is 3.4% of average load 0.297140 LDB: TIME 34093.9 LOAD: AVG 0.29714 MAX 0.31824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34093.9 LOAD: AVG 0.29714 MAX 0.31824 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34093.9 LOAD: AVG 0.29714 MAX 0.312667 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34093.9 LDB: =============== DONE WITH MIGRATION ================ 34093.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44956000 -736.6 -110.167 193.268 -110.167 266.015 -229.644 193.268 -229.644 -291.252 GPRESSURE: 44956000 -455.182 6.24135 36.0829 -183.85 100.596 -152.9 339.001 -331.885 -313.216 PRESSAVG: 44956000 -9.51372 43.9474 15.7128 43.9474 2.16142 8.09963 15.7128 8.09963 19.388 GPRESSAVG: 44956000 -7.82333 42.9502 14.8136 42.2936 2.4877 6.27208 15.31 7.24873 20.0252 TIMING: 44956000 CPU: 34095.6, 0.00839199/step Wall: 34095.6, 0.00839199/step, 11.7581 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44956000 1856.1091 10268.5579 6867.3857 70.7625 -67620.2624 -758.3460 0.0000 0.0000 21845.0448 -27470.7485 308.7034 -49315.7933 -27294.8523 311.1940 -253.9455 -222.6009 312436.7426 4.0119 4.8965 PRESSURE: 44956500 -217.036 -274.166 64.9568 -274.166 -404.022 8.84374 64.9568 8.84374 1.4523 GPRESSURE: 44956500 -295.622 -5.58045 109.648 -357.352 -215.538 26.0929 -133.264 124.935 -30.352 PRESSAVG: 44956500 -16.0517 45.8602 -25.0979 45.8602 54.8378 50.305 -25.0979 50.305 25.6324 GPRESSAVG: 44956500 -15.4633 46.1375 -24.6504 45.2508 54.1277 51.2959 -25.0339 50.658 24.7205 TIMING: 44956500 CPU: 34099.8, 0.0084316/step Wall: 34099.8, 0.0084316/step, 11.8124 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44956500 1886.5494 10336.5196 6865.8233 100.3202 -67781.3874 -631.8969 0.0000 0.0000 21890.5181 -27333.5539 309.3460 -49224.0719 -27163.8210 309.0922 -206.5351 -180.5040 311119.7351 21.4728 21.1283 PRESSURE: 44957000 -285.861 430.495 125.353 430.495 276.202 109.246 125.353 109.246 243.302 GPRESSURE: 44957000 -145.528 477.824 48.4536 448.929 45.0524 95.5944 23.3105 188.809 333.18 PRESSAVG: 44957000 14.3722 10.8839 -33.9902 10.8839 0.718262 54.8484 -33.9902 54.8484 1.09557 GPRESSAVG: 44957000 13.0662 13.8494 -35.8037 12.0439 1.00142 56.5547 -32.1516 55.0034 1.93036 TIMING: 44957000 CPU: 34104, 0.00844291/step Wall: 34104, 0.0084429/step, 11.8271 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44957000 1928.5914 10337.8293 6895.3773 76.3878 -67907.2049 -615.9048 0.0000 0.0000 22109.2264 -27175.6974 312.4366 -49284.9238 -26998.2853 310.0495 77.8810 77.5684 310270.1276 5.3954 5.3327 LDB: ============= START OF LOAD BALANCING ============== 34107.1 LDB: ============== END OF LOAD BALANCING =============== 34107.1 LDB: =============== DONE WITH MIGRATION ================ 34107.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34107.4 LDB: Largest compute 952 load 0.039061 is 13.2% of average load 0.296975 LDB: Average compute 0.010196 is 3.4% of average load 0.296975 LDB: TIME 34107.4 LOAD: AVG 0.296975 MAX 0.32041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34107.4 LOAD: AVG 0.296975 MAX 0.32041 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34107.4 LOAD: AVG 0.296975 MAX 0.313246 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34107.4 LDB: =============== DONE WITH MIGRATION ================ 34107.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44957500 -448.912 318.721 -115.513 318.721 5.54561 88.1733 -115.513 88.1733 -427.164 GPRESSURE: 44957500 -442.168 -48.1779 -188.601 253.482 51.8716 -6.3669 57.7056 51.7011 -334.686 PRESSAVG: 44957500 -0.965013 0.701313 29.6984 0.701313 -5.5782 72.7012 29.6984 72.7012 -12.8841 GPRESSAVG: 44957500 -2.60963 -0.474413 31.2213 0.919147 -2.92927 71.4598 27.0735 73.7991 -13.9156 TIMING: 44957500 CPU: 34108.2, 0.0084196/step Wall: 34108.2, 0.0084196/step, 11.7933 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44957500 1909.7762 10355.0478 6853.0096 67.7349 -67654.8164 -786.3583 0.0000 0.0000 22123.8901 -27131.7161 312.6439 -49255.6062 -26952.3741 310.9215 -290.1768 -241.6605 311220.3425 -6.4758 -6.4848 PRESSURE: 44958000 313.391 68.363 -57.2213 68.363 360.395 -322.584 -57.2213 -322.584 -350.259 GPRESSURE: 44958000 467.584 30.4525 1.1506 30.5856 347.191 -155.385 -151.838 -170.955 -356.828 PRESSAVG: 44958000 78.2371 -26.1844 0.56629 -26.1844 33.3027 34.0403 0.56629 34.0403 10.4555 GPRESSAVG: 44958000 77.0519 -23.025 -2.29773 -25.0781 33.4951 35.547 3.24237 34.2523 10.4616 TIMING: 44958000 CPU: 34112.4, 0.00840328/step Wall: 34112.4, 0.00840328/step, 11.7693 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44958000 1899.1030 10397.8686 6907.5214 84.4547 -67741.4936 -610.9501 0.0000 0.0000 22043.0194 -27020.4767 311.5010 -49063.4961 -26851.1115 312.4638 107.8424 152.6487 310741.7975 40.6651 40.3362 PRESSURE: 44958500 -1171.25 51.4308 -198.797 51.4308 -182.826 402.214 -198.797 402.214 84.5006 GPRESSURE: 44958500 -1075.24 108.494 -290.748 -107.174 -177.183 284.387 -238.659 388.583 88.5593 PRESSAVG: 44958500 -19.3634 -63.8605 51.0513 -63.8605 -37.3318 18.0029 51.0513 18.0029 11.8371 GPRESSAVG: 44958500 -18.3628 -62.6921 50.6957 -63.6545 -36.6331 17.819 49.5103 19.4798 11.4286 TIMING: 44958500 CPU: 34116.6, 0.00842568/step Wall: 34116.6, 0.00842568/step, 11.7995 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44958500 1850.8619 10567.0430 6865.2221 69.9368 -67543.5797 -738.6604 0.0000 0.0000 21885.3421 -27043.8342 309.2728 -48929.1763 -26875.9407 310.2495 -423.1902 -387.9559 310820.1314 -14.9527 -14.5224 LDB: ============= START OF LOAD BALANCING ============== 34120.5 LDB: ============== END OF LOAD BALANCING =============== 34120.5 LDB: =============== DONE WITH MIGRATION ================ 34120.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34120.9 LDB: Largest compute 952 load 0.039960 is 13.5% of average load 0.296837 LDB: Average compute 0.010201 is 3.4% of average load 0.296837 LDB: TIME 34120.9 LOAD: AVG 0.296837 MAX 0.323493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34120.9 LOAD: AVG 0.296837 MAX 0.323493 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34120.9 LOAD: AVG 0.296837 MAX 0.313101 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34120.9 LDB: =============== DONE WITH MIGRATION ================ 34120.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44959000 359.423 -201.281 129.99 -201.281 581.186 145.747 129.99 145.747 216.149 GPRESSURE: 44959000 292.887 -91.2518 243.913 -307.047 700.724 62.6314 -18.7217 -261.074 221.137 PRESSAVG: 44959000 -8.27924 -56.7813 -24.6598 -56.7813 -6.40012 -4.77223 -24.6598 -4.77223 10.4311 GPRESSAVG: 44959000 -7.49797 -57.3604 -24.3902 -57.5731 -6.08338 -2.90552 -25.0079 -5.27346 10.3485 TIMING: 44959000 CPU: 34120.8, 0.0084188/step Wall: 34120.8, 0.0084188/step, 11.7887 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44959000 1822.7224 10356.9603 6860.5846 82.5631 -67633.3168 -638.5196 0.0000 0.0000 22080.4767 -27068.5293 312.0304 -49149.0060 -26891.0590 310.8857 385.5862 404.9161 311440.6609 -1.4161 -1.0776 PRESSURE: 44959500 49.601 -345.713 -157.415 -345.713 437.793 110.785 -157.415 110.785 73.1788 GPRESSURE: 44959500 32.3981 -266.267 -96.2276 -338.854 482.309 138.291 -66.7084 220.593 165.717 PRESSAVG: 44959500 10.5493 -38.0195 -2.48402 -38.0195 -5.41419 -15.5625 -2.48402 -15.5625 31.6333 GPRESSAVG: 44959500 8.50048 -39.1302 -2.26457 -38.0412 -4.92586 -15.1898 -2.04037 -15.1046 31.3211 TIMING: 44959500 CPU: 34125, 0.00838219/step Wall: 34125, 0.0083822/step, 11.7362 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44959500 1827.9527 10401.7715 6833.1190 69.4714 -67824.1282 -493.1879 0.0000 0.0000 21946.9803 -27238.0213 310.1439 -49185.0016 -27062.0930 310.3957 186.8577 226.8081 311470.6363 12.2561 11.6319 PRESSURE: 44960000 68.9249 -56.7413 -159.482 -56.7413 141.988 458.391 -159.482 458.391 174.356 GPRESSURE: 44960000 222.247 -230.135 -228.894 75.0841 84.7086 478.677 -227.727 531.317 141.661 PRESSAVG: 44960000 -12.3153 5.45895 56.4941 5.45895 -18.959 40.0238 56.4941 40.0238 1.57019 GPRESSAVG: 44960000 -11.7663 6.95522 55.0863 5.34164 -18.5371 40.3009 57.6527 39.0585 0.560619 TIMING: 44960000 CPU: 34129.2, 0.00840441/step Wall: 34129.2, 0.00840441/step, 11.7662 hours remaining, 3845.535156 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: 44960000 1848.9176 10319.5775 6883.0680 69.4294 -67652.8898 -597.0214 0.0000 0.0000 21816.6551 -27312.2635 308.3022 -49128.9187 -27150.9549 309.4109 128.4229 149.5389 310769.9791 -9.9014 -9.9143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44960000 WRITING COORDINATES TO DCD FILE AT STEP 44960000 WRITING COORDINATES TO RESTART FILE AT STEP 44960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34134 LDB: ============== END OF LOAD BALANCING =============== 34134 LDB: =============== DONE WITH MIGRATION ================ 34134 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34134.3 LDB: Largest compute 952 load 0.039953 is 13.5% of average load 0.296578 LDB: Average compute 0.010189 is 3.4% of average load 0.296578 LDB: TIME 34134.3 LOAD: AVG 0.296578 MAX 0.323398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34134.3 LOAD: AVG 0.296578 MAX 0.323398 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34134.3 LOAD: AVG 0.296578 MAX 0.312725 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34134.4 LDB: =============== DONE WITH MIGRATION ================ 34134.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44960500 240.124 86.3768 -15.2025 86.3768 -436.194 -390.818 -15.2025 -390.818 341.043 GPRESSURE: 44960500 163.223 51.3672 -102.777 128.476 -218.31 -355.547 -174.091 -209.194 307.944 PRESSAVG: 44960500 -64.1347 -19.9153 -14.184 -19.9153 -23.2168 -49.883 -14.184 -49.883 -25.4771 GPRESSAVG: 44960500 -64.3948 -18.3481 -12.2291 -20.6957 -21.5154 -49.3365 -15.2325 -48.3232 -26.545 TIMING: 44960500 CPU: 34133.5, 0.00849825/step Wall: 34133.5, 0.00849825/step, 11.8964 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44960500 1925.5319 10382.8517 6932.8455 83.5486 -67986.8155 -454.5178 0.0000 0.0000 21839.8593 -27276.6963 308.6301 -49116.5557 -27106.0403 309.9601 48.3244 84.2858 311684.0705 -37.6095 -37.4851 PRESSURE: 44961000 -613.921 36.6663 -324.993 36.6663 -1194.33 -111.547 -324.993 -111.547 -478.537 GPRESSURE: 44961000 -572.084 -133.182 -429.534 9.59682 -1158.79 -201.919 -306.968 43.252 -476.389 PRESSAVG: 44961000 61.7335 26.7948 1.24386 26.7948 -73.0112 -0.532556 1.24386 -0.532556 -24.9772 GPRESSAVG: 44961000 60.8708 24.6056 -1.3205 28.1 -70.6625 0.30565 0.191569 -0.592984 -25.97 TIMING: 44961000 CPU: 34137.6, 0.00834145/step Wall: 34137.6, 0.00834145/step, 11.6757 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44961000 1918.0848 10325.2657 6869.4459 66.5912 -67717.9374 -717.5060 0.0000 0.0000 22002.2118 -27253.8440 310.9244 -49256.0558 -27075.5449 310.3041 -762.2613 -735.7529 312464.6624 -12.0850 -11.9205 PRESSURE: 44961500 426.572 -121.211 37.5359 -121.211 280.295 104.696 37.5359 104.696 -206.767 GPRESSURE: 44961500 346.979 -39.8649 130.231 -86.6379 446.635 113.594 206.54 200.774 -243.574 PRESSAVG: 44961500 3.20492 37.2358 5.78508 37.2358 33.6816 -14.912 5.78508 -14.912 10.5412 GPRESSAVG: 44961500 2.65064 39.2144 5.92569 36.1758 31.3854 -15.8723 6.69664 -14.4396 10.6843 TIMING: 44961500 CPU: 34141.8, 0.00841836/step Wall: 34141.8, 0.00841836/step, 11.7822 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44961500 1862.0989 10400.4372 6829.6445 93.5453 -67482.3300 -673.5315 0.0000 0.0000 21965.1194 -27005.0161 310.4002 -48970.1355 -26832.9967 311.1737 166.7002 183.3465 310958.6045 15.8092 14.9068 LDB: ============= START OF LOAD BALANCING ============== 34147.5 LDB: ============== END OF LOAD BALANCING =============== 34147.5 LDB: =============== DONE WITH MIGRATION ================ 34147.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34147.8 LDB: Largest compute 952 load 0.042444 is 14.3% of average load 0.296956 LDB: Average compute 0.010211 is 3.4% of average load 0.296956 LDB: TIME 34147.8 LOAD: AVG 0.296956 MAX 0.322615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34147.8 LOAD: AVG 0.296956 MAX 0.322615 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34147.8 LOAD: AVG 0.296956 MAX 0.313048 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34147.8 LDB: =============== DONE WITH MIGRATION ================ 34147.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44962000 -336.435 317.515 -102.081 317.515 -12.0527 105.6 -102.081 105.6 -702.351 GPRESSURE: 44962000 -170.454 289.693 -118.065 234.675 -62.2426 101.935 -39.2595 13.8742 -777.284 PRESSAVG: 44962000 -56.3171 5.71237 57.9536 5.71237 28.3509 -47.641 57.9536 -47.641 -15.2655 GPRESSAVG: 44962000 -56.9582 3.94393 58.0063 8.4483 25.6716 -48.1986 58.8335 -46.5292 -15.4595 TIMING: 44962000 CPU: 34146.1, 0.00847131/step Wall: 34146.1, 0.00847132/step, 11.8551 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44962000 1895.1438 10437.9214 6853.4085 80.4276 -67821.1752 -618.5885 0.0000 0.0000 22122.7338 -27050.1286 312.6275 -49172.8624 -26876.7122 311.2435 -350.2796 -336.6604 311190.5098 -14.4106 -15.5820 PRESSURE: 44962500 -219.157 296.337 -70.5997 296.337 -444.635 -51.1928 -70.5997 -51.1928 -393.705 GPRESSURE: 44962500 -313.413 69.3487 -12.4129 277.709 -413.99 64.5521 -251.285 -38.4209 -299.404 PRESSAVG: 44962500 -52.7258 50.5684 -15.2193 50.5684 16.4891 5.83997 -15.2193 5.83997 7.14894 GPRESSAVG: 44962500 -53.0191 49.6874 -14.9569 49.6209 16.1123 7.2364 -13.561 7.35466 8.54229 TIMING: 44962500 CPU: 34150.3, 0.00833645/step Wall: 34150.3, 0.00833644/step, 11.6652 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44962500 1840.1730 10480.6519 6861.5331 72.4061 -67363.3093 -858.7214 0.0000 0.0000 22173.3649 -26793.9017 313.3430 -48967.2666 -26629.4578 311.8453 -352.4992 -342.2691 312674.1455 -9.6959 -9.4548 PRESSURE: 44963000 406.012 150.075 303.121 150.075 377.147 39.3944 303.121 39.3944 280.786 GPRESSURE: 44963000 396.111 78.0993 317.688 161.909 403.968 20.4979 309.609 7.311 325.063 PRESSAVG: 44963000 22.7716 -11.4348 -7.19924 -11.4348 -34.888 8.12133 -7.19924 8.12133 -24.0378 GPRESSAVG: 44963000 23.3299 -14.2711 -6.79257 -11.2249 -35.0835 6.77881 -7.6263 8.1656 -25.7182 TIMING: 44963000 CPU: 34154.5, 0.00839722/step Wall: 34154.5, 0.00839722/step, 11.7491 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44963000 1799.6984 10330.5883 6880.5571 86.4122 -67583.3480 -649.5729 0.0000 0.0000 22138.1620 -26997.5029 312.8455 -49135.6649 -26827.4284 312.0266 354.6484 375.0475 311712.7052 -12.0514 -12.4906 PRESSURE: 44963500 163.094 -319.515 22.4973 -319.515 -239.74 -4.11025 22.4973 -4.11025 409.756 GPRESSURE: 44963500 -155.932 -98.5259 1.18213 -134.36 68.9833 29.8498 -77.3866 -248.056 446.966 PRESSAVG: 44963500 16.7176 -8.17664 38.0387 -8.17664 -28.5048 -27.7811 38.0387 -27.7811 3.80929 GPRESSAVG: 44963500 15.311 -8.1241 39.5987 -6.92903 -29.3062 -26.5262 36.6887 -26.1066 4.14891 TIMING: 44963500 CPU: 34158.7, 0.00842803/step Wall: 34158.7, 0.00842803/step, 11.7911 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44963500 1861.8509 10394.3885 6903.8163 95.2240 -67600.5714 -558.8683 0.0000 0.0000 22056.4763 -26847.6838 311.6912 -48904.1601 -26675.5213 311.5505 111.0367 120.0056 310835.4920 -2.6593 -3.2821 LDB: ============= START OF LOAD BALANCING ============== 34160.9 LDB: ============== END OF LOAD BALANCING =============== 34160.9 LDB: =============== DONE WITH MIGRATION ================ 34160.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34161.2 LDB: Largest compute 952 load 0.039311 is 13.2% of average load 0.296821 LDB: Average compute 0.010210 is 3.4% of average load 0.296821 LDB: TIME 34161.2 LOAD: AVG 0.296821 MAX 0.325321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34161.2 LOAD: AVG 0.296821 MAX 0.325321 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34161.2 LOAD: AVG 0.296821 MAX 0.31309 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34161.2 LDB: =============== DONE WITH MIGRATION ================ 34161.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44964000 -642.627 -88.422 -39.2044 -88.422 -597.119 74.8196 -39.2044 74.8196 66.06 GPRESSURE: 44964000 -573.044 -8.8628 -30.9185 153.57 -550.154 27.8747 1.46649 54.1314 45.4632 PRESSAVG: 44964000 41.1846 40.0117 2.79348 40.0117 44.4105 50.4171 2.79348 50.4171 -4.13044 GPRESSAVG: 44964000 42.7445 38.1218 0.956858 41.6509 42.9563 49.0275 1.73964 51.6452 -5.25727 TIMING: 44964000 CPU: 34162.9, 0.00842362/step Wall: 34162.9, 0.00842363/step, 11.7837 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44964000 1885.9173 10351.1666 6864.9615 88.1360 -67335.9136 -888.7508 0.0000 0.0000 21989.1263 -27045.3568 310.7394 -49034.4830 -26875.5669 311.6354 -391.2288 -359.2449 311213.6542 27.1549 26.8145 PRESSURE: 44964500 244.394 -100.753 59.3175 -100.753 -171.508 -33.5256 59.3175 -33.5256 550.246 GPRESSURE: 44964500 385.115 17.7605 -223.892 -49.2527 -131.682 39.33 200.837 -86.6635 418.277 PRESSAVG: 44964500 -54.3623 46.6931 -45.8931 46.6931 37.2727 1.21928 -45.8931 1.21928 15.1229 GPRESSAVG: 44964500 -52.8864 46.5823 -45.1537 44.7501 37.9063 1.84096 -47.1331 -0.769809 14.4313 TIMING: 44964500 CPU: 34167.1, 0.00839077/step Wall: 34167.1, 0.00839077/step, 11.7366 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44964500 1851.2803 10264.3753 6859.6026 83.5905 -67659.1878 -602.9251 0.0000 0.0000 21939.3837 -27263.8806 310.0365 -49203.2642 -27092.1281 310.7263 207.7107 223.9032 310716.9160 -0.6555 -0.1829 WRITING COORDINATES TO DCD FILE AT STEP 44965000 WRITING COORDINATES TO RESTART FILE AT STEP 44965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44965000 80.3179 47.9336 -211.563 47.9336 1.68237 1.19356 -211.563 1.19356 -736.272 GPRESSURE: 44965000 55.8326 114.227 -223.855 37.6968 8.78766 62.347 -385.582 -144.402 -613.385 PRESSAVG: 44965000 -4.94386 39.1453 16.8034 39.1453 42.6868 14.0232 16.8034 14.0232 -7.26202 GPRESSAVG: 44965000 -5.26175 37.548 17.0729 39.4893 40.9299 15.5667 16.5692 16.7046 -8.32419 TIMING: 44965000 CPU: 34171.3, 0.00839309/step Wall: 34171.3, 0.00839309/step, 11.7387 hours remaining, 3845.535156 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: 44965000 1897.7652 10374.3812 6861.4853 78.5936 -67701.2175 -657.6985 0.0000 0.0000 22027.5920 -27119.0987 311.2830 -49146.6907 -26932.5634 310.8886 -218.0906 -182.9216 310077.9843 10.1603 9.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44965000 LDB: ============= START OF LOAD BALANCING ============== 34174.4 LDB: ============== END OF LOAD BALANCING =============== 34174.4 LDB: =============== DONE WITH MIGRATION ================ 34174.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34174.7 LDB: Largest compute 952 load 0.038538 is 13.0% of average load 0.297434 LDB: Average compute 0.010238 is 3.4% of average load 0.297434 LDB: TIME 34174.7 LOAD: AVG 0.297434 MAX 0.323683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34174.7 LOAD: AVG 0.297434 MAX 0.323683 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34174.7 LOAD: AVG 0.297434 MAX 0.313621 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34174.7 LDB: =============== DONE WITH MIGRATION ================ 34174.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44965500 105.305 -17.9575 -142.435 -17.9575 139.775 -248.18 -142.435 -248.18 266.225 GPRESSURE: 44965500 202.46 151.208 -188.529 69.4814 103.092 -220.094 -225.705 -97.0853 280.266 PRESSAVG: 44965500 -24.1235 16.9614 33.385 16.9614 11.8412 -33.3283 33.385 -33.3283 26.7776 GPRESSAVG: 44965500 -22.6578 15.9855 32.5133 16.063 13.018 -32.2451 34.5274 -35.8339 27.1306 TIMING: 44965500 CPU: 34175.5, 0.0084343/step Wall: 34175.5, 0.0084343/step, 11.7951 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44965500 1813.1056 10273.2323 6892.5008 86.7223 -67428.5553 -812.7518 0.0000 0.0000 21936.0304 -27239.7157 309.9891 -49175.7461 -27059.9209 310.7851 170.4351 195.2724 309554.2625 4.8318 5.8303 PRESSURE: 44966000 454.159 -232.925 416.426 -232.925 790.501 -81.8099 416.426 -81.8099 713.21 GPRESSURE: 44966000 396.973 -281.235 300.061 -51.4273 861.936 19.3418 341.513 -225.389 724.475 PRESSAVG: 44966000 28.1762 -72.6611 55.5127 -72.6611 17.8537 35.0982 55.5127 35.0982 38.5765 GPRESSAVG: 44966000 27.2262 -70.4717 55.6012 -72.4249 19.4183 34.5372 54.1683 34.9655 37.4943 TIMING: 44966000 CPU: 34179.7, 0.00835788/step Wall: 34179.7, 0.00835788/step, 11.6871 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44966000 1865.4408 10305.7322 6828.5929 72.1508 -67886.1814 -406.9898 0.0000 0.0000 21833.3983 -27387.8562 308.5388 -49221.2546 -27218.7867 310.0959 652.6235 661.1282 310882.9275 28.2021 28.0463 PRESSURE: 44966500 646.214 147.224 150.64 147.224 270.782 45.5765 150.64 45.5765 -686.403 GPRESSURE: 44966500 530.504 129.438 156.908 59.0367 315.438 164.552 -119.966 -70.5433 -494.18 PRESSAVG: 44966500 3.08247 -36.1873 -36.9804 -36.1873 -11.023 -46.2802 -36.9804 -46.2802 -8.23726 GPRESSAVG: 44966500 1.73709 -36.6624 -35.9742 -36.3305 -9.8769 -44.3627 -35.8512 -46.5762 -6.73899 TIMING: 44966500 CPU: 34183.9, 0.00839278/step Wall: 34183.9, 0.00839278/step, 11.7347 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44966500 1899.7437 10309.2450 6917.8378 82.3226 -67517.9433 -777.7868 0.0000 0.0000 21926.9234 -27159.6577 309.8604 -49086.5811 -27003.1065 309.4496 76.8647 117.2541 311262.0671 -5.3926 -4.9596 LDB: ============= START OF LOAD BALANCING ============== 34187.8 LDB: ============== END OF LOAD BALANCING =============== 34187.8 LDB: =============== DONE WITH MIGRATION ================ 34187.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34188.1 LDB: Largest compute 952 load 0.040937 is 13.8% of average load 0.297317 LDB: Average compute 0.010225 is 3.4% of average load 0.297317 LDB: TIME 34188.1 LOAD: AVG 0.297317 MAX 0.324542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34188.1 LOAD: AVG 0.297317 MAX 0.324542 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34188.1 LOAD: AVG 0.297317 MAX 0.313506 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34188.1 LDB: =============== DONE WITH MIGRATION ================ 34188.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44967000 242.779 133.684 -178.271 133.684 -22.1021 150.01 -178.271 150.01 -305.205 GPRESSURE: 44967000 179.428 161.142 -125.602 107.7 -46.6042 169.355 -244.376 52.3215 -233.101 PRESSAVG: 44967000 50.0824 6.7651 17.8057 6.7651 -53.5499 40.6519 17.8057 40.6519 13.2414 GPRESSAVG: 44967000 49.9181 6.8161 17.9265 6.14896 -53.9157 41.349 18.0742 41.2601 13.9946 TIMING: 44967000 CPU: 34188.1, 0.00845442/step Wall: 34188.1, 0.00845442/step, 11.8197 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44967000 1847.4886 10395.7135 6833.8712 78.9417 -67550.1770 -780.4785 0.0000 0.0000 21946.1847 -27228.4557 310.1326 -49174.6404 -27065.9158 310.4524 -28.1760 -33.4255 309526.9873 3.2580 3.3323 PRESSURE: 44967500 -126.983 -226.236 -142.337 -226.236 133.789 111.569 -142.337 111.569 225.587 GPRESSURE: 44967500 -170.133 -215.899 -68.5007 -317.9 284.333 21.5979 -31.6411 84.4734 213.823 PRESSAVG: 44967500 -51.2249 -19.4825 25.0911 -19.4825 46.7101 56.5308 25.0911 56.5308 18.9604 GPRESSAVG: 44967500 -51.7682 -18.7496 25.9001 -20.5496 45.8728 55.7576 24.8035 58.3941 17.8657 TIMING: 44967500 CPU: 34192.3, 0.00842399/step Wall: 34192.3, 0.00842399/step, 11.776 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44967500 1860.2144 10238.0131 6853.1664 72.8227 -67545.2224 -791.2434 0.0000 0.0000 22017.7979 -27294.4514 311.1446 -49312.2493 -27119.6033 310.8848 77.4645 109.3411 310623.5485 4.8152 3.9901 PRESSURE: 44968000 320.384 264.276 -219.919 264.276 662.316 77.2124 -219.919 77.2124 212.773 GPRESSURE: 44968000 460.993 298.055 -235.422 371.464 701.056 257.555 -219.781 7.20228 37.6074 PRESSAVG: 44968000 33.463 -14.2922 -9.73206 -14.2922 -25.2308 -25.6751 -9.73206 -25.6751 15.6816 GPRESSAVG: 44968000 34.4684 -13.1086 -9.06215 -15.2902 -26.4569 -24.851 -11.1325 -26.0037 15.8621 TIMING: 44968000 CPU: 34196.5, 0.00843166/step Wall: 34196.5, 0.00843166/step, 11.7856 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44968000 1881.9603 10359.7477 6952.5955 94.0232 -67618.9954 -767.4891 0.0000 0.0000 21989.1720 -27108.9858 310.7401 -49098.1578 -26939.3823 310.9345 398.4910 399.8856 309914.8579 7.9713 7.9579 LDB: ============= START OF LOAD BALANCING ============== 34201.3 LDB: ============== END OF LOAD BALANCING =============== 34201.3 LDB: =============== DONE WITH MIGRATION ================ 34201.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34201.6 LDB: Largest compute 952 load 0.043637 is 14.7% of average load 0.297749 LDB: Average compute 0.010228 is 3.4% of average load 0.297749 LDB: TIME 34201.6 LOAD: AVG 0.297749 MAX 0.322787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34201.6 LOAD: AVG 0.297749 MAX 0.322787 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34201.6 LOAD: AVG 0.297749 MAX 0.313897 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34201.6 LDB: =============== DONE WITH MIGRATION ================ 34201.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44968500 -191.658 -220.8 207.04 -220.8 -375.772 -260.838 207.04 -260.838 -158.155 GPRESSURE: 44968500 -70.1225 -340.174 164.771 -386.945 -342.252 -295.295 301.613 -217.99 -190.466 PRESSAVG: 44968500 11.3191 -11.6191 55.5401 -11.6191 -0.247205 3.0555 55.5401 3.0555 -18.6406 GPRESSAVG: 44968500 10.5861 -10.4909 55.2781 -11.2271 -0.928357 4.12563 55.7665 2.63656 -17.6348 TIMING: 44968500 CPU: 34200.7, 0.0084427/step Wall: 34200.7, 0.0084427/step, 11.7998 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44968500 1863.8960 10196.4284 6862.7860 89.8053 -67508.8341 -752.7223 0.0000 0.0000 21658.2431 -27590.3976 306.0636 -49248.6407 -27424.0848 309.4957 -241.8616 -200.9467 310180.5253 -2.5229 -2.6590 PRESSURE: 44969000 -365.749 96.8489 -492.763 96.8489 -238.847 -381.932 -492.763 -381.932 -519.22 GPRESSURE: 44969000 -443.525 116.626 -486.968 15.4529 -195.927 -379.605 -308.473 -543.553 -416.016 PRESSAVG: 44969000 -54.3588 -75.2295 59.5017 -75.2295 7.16393 -49.0133 59.5017 -49.0133 22.7442 GPRESSAVG: 44969000 -49.1725 -77.1935 56.9772 -74.1895 5.10153 -47.3951 57.4641 -48.4049 22.1598 TIMING: 44969000 CPU: 34204.9, 0.00836342/step Wall: 34204.9, 0.00836342/step, 11.6879 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44969000 1850.7926 10192.1875 6936.4837 89.2359 -67785.8047 -802.0925 0.0000 0.0000 21846.0483 -27673.1491 308.7175 -49519.1974 -27500.2112 307.3454 -374.6055 -351.8228 308928.6009 -8.1502 -7.3037 PRESSURE: 44969500 217.246 -173.553 446.844 -173.553 -346.341 406.513 446.844 406.513 -820.404 GPRESSURE: 44969500 214.794 -306.924 363.822 -282.273 -340.643 392.649 309.877 582.208 -727.294 PRESSAVG: 44969500 -67.2837 6.92359 -13.1797 6.92359 62.0878 -21.874 -13.1797 -21.874 -23.8581 GPRESSAVG: 44969500 -67.5089 7.58851 -12.7892 7.45292 62.1365 -23.2059 -13.0637 -22.4783 -24.4651 TIMING: 44969500 CPU: 34209.1, 0.00837758/step Wall: 34209.1, 0.00837758/step, 11.7065 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44969500 1896.6695 10237.1371 6886.6910 73.3240 -67634.9387 -733.1025 0.0000 0.0000 21914.1141 -27360.1056 309.6794 -49274.2197 -27189.2529 308.8007 -316.4994 -284.3812 310551.3879 -9.6847 -9.9458 LDB: ============= START OF LOAD BALANCING ============== 34214.7 LDB: ============== END OF LOAD BALANCING =============== 34214.7 LDB: =============== DONE WITH MIGRATION ================ 34214.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34215 LDB: Largest compute 952 load 0.038696 is 13.0% of average load 0.297610 LDB: Average compute 0.010222 is 3.4% of average load 0.297610 LDB: TIME 34215 LOAD: AVG 0.29761 MAX 0.325582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34215 LOAD: AVG 0.29761 MAX 0.325582 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34215 LOAD: AVG 0.29761 MAX 0.313876 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34215 LDB: =============== DONE WITH MIGRATION ================ 34215 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44970000 WRITING COORDINATES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44970000 -77.1837 385.81 110.79 385.81 460.357 -147.023 110.79 -147.023 -221.808 GPRESSURE: 44970000 -41.5034 332.612 124.19 232.774 472.723 -164.301 208.029 8.59417 -197.143 PRESSAVG: 44970000 6.26224 -26.2925 15.258 -26.2925 63.8215 4.11756 15.258 4.11756 -52.4724 GPRESSAVG: 44970000 7.38998 -27.8705 15.5608 -26.8202 62.5834 5.25104 17.8334 3.74897 -52.6486 TIMING: 44970000 CPU: 34213.3, 0.00844019/step Wall: 34213.3, 0.00844018/step, 11.7928 hours remaining, 3845.535156 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: 44970000 1841.7675 10413.7378 6879.7665 86.6373 -67647.8378 -678.7239 0.0000 0.0000 22034.8943 -27069.7583 311.3862 -49104.6526 -26875.0719 310.3870 53.7884 78.0255 310498.7270 5.8705 5.7749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44970000 PRESSURE: 44970500 272.671 274.295 -271.344 274.295 132.728 25.3928 -271.344 25.3928 81.5457 GPRESSURE: 44970500 329.137 169.781 -367.283 192.539 -50.5806 100.421 -373.588 150.992 309.821 PRESSAVG: 44970500 18.7932 28.4414 89.2498 28.4414 15.2168 -32.3187 89.2498 -32.3187 -19.1106 GPRESSAVG: 44970500 17.1616 26.8779 87.7312 28.0931 15.3274 -31.9565 89.0846 -31.359 -16.3986 TIMING: 44970500 CPU: 34217.5, 0.00836328/step Wall: 34217.5, 0.00836328/step, 11.6842 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44970500 1887.8730 10406.0877 6843.1129 82.4401 -67712.0202 -595.1479 0.0000 0.0000 21979.9158 -27107.7386 310.6093 -49087.6544 -26942.6902 310.2470 162.3149 196.1258 311326.5198 4.9665 5.3635 PRESSURE: 44971000 -113.399 117.931 134.623 117.931 75.3116 -577.867 134.623 -577.867 309.996 GPRESSURE: 44971000 -10.1164 163.089 32.3115 357.65 197.667 -592.943 273.53 -567.895 212.529 PRESSAVG: 44971000 10.9427 57.726 9.45867 57.726 3.34807 1.1848 9.45867 1.1848 32.873 GPRESSAVG: 44971000 11.4124 58.4591 7.85053 58.9152 4.92332 2.69053 10.3553 -0.285767 32.1233 TIMING: 44971000 CPU: 34221.7, 0.00833771/step Wall: 34221.7, 0.00833771/step, 11.6473 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44971000 1855.2638 10346.3603 6875.7473 78.4839 -67718.8578 -509.7261 0.0000 0.0000 21819.8184 -27252.9101 308.3469 -49072.7286 -27080.8190 310.4015 90.6360 133.3599 312115.9463 15.7212 16.1530 PRESSURE: 44971500 -318.746 164.339 -271.297 164.339 -413.352 -80.1502 -271.297 -80.1502 -115.844 GPRESSURE: 44971500 -166.223 19.7416 -298.838 141.291 -466.137 -234.409 -229.075 -153.596 -230.123 PRESSAVG: 44971500 7.62292 48.0351 17.3742 48.0351 16.1407 -41.5009 17.3742 -41.5009 -0.504717 GPRESSAVG: 44971500 7.10792 46.7387 19.3494 47.5232 15.62 -43.6388 20.3077 -44.2231 -0.364338 TIMING: 44971500 CPU: 34225.9, 0.0083482/step Wall: 34225.9, 0.0083482/step, 11.6608 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44971500 1827.5609 10240.1783 6830.4398 86.8218 -67820.8498 -642.9526 0.0000 0.0000 21734.5375 -27744.2640 307.1417 -49478.8015 -27574.7503 308.8733 -282.6472 -287.4943 311679.7377 7.7530 7.4545 LDB: ============= START OF LOAD BALANCING ============== 34228.1 LDB: ============== END OF LOAD BALANCING =============== 34228.1 LDB: =============== DONE WITH MIGRATION ================ 34228.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34228.4 LDB: Largest compute 134 load 0.040291 is 13.5% of average load 0.297818 LDB: Average compute 0.010237 is 3.4% of average load 0.297818 LDB: TIME 34228.4 LOAD: AVG 0.297818 MAX 0.322426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34228.4 LOAD: AVG 0.297818 MAX 0.322426 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34228.4 LOAD: AVG 0.297818 MAX 0.313351 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34228.4 LDB: =============== DONE WITH MIGRATION ================ 34228.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44972000 -8.83589 329.574 305.996 329.574 -262.565 -488.99 305.996 -488.99 -890.25 GPRESSURE: 44972000 36.7578 409.087 190.48 231.397 -221.759 -530.114 281.202 -482.216 -877.32 PRESSAVG: 44972000 78.524 -2.71106 -30.7976 -2.71106 -48.0761 18.7339 -30.7976 18.7339 -28.6223 GPRESSAVG: 44972000 76.0277 -3.50934 -29.8264 -5.14933 -46.9515 18.3056 -30.4704 20.1518 -26.7395 TIMING: 44972000 CPU: 34230, 0.00837817/step Wall: 34230, 0.00837817/step, 11.7015 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44972000 1889.5821 10344.1556 6842.0276 80.3387 -68152.2367 -544.5336 0.0000 0.0000 21842.5192 -27698.1470 308.6677 -49540.6662 -27530.9442 308.5651 -387.2170 -354.1072 310639.3408 0.6085 0.7789 PRESSURE: 44972500 496.019 136.392 475.404 136.392 231.756 -319.203 475.404 -319.203 179.489 GPRESSURE: 44972500 541.18 88.5179 577.717 95.4236 235.944 -445.387 353.886 -216.191 198.594 PRESSAVG: 44972500 45.0823 70.6688 69.4481 70.6688 -21.4825 6.48874 69.4481 6.48874 2.51499 GPRESSAVG: 44972500 44.6885 71.1897 68.8805 69.7953 -20.7166 7.48044 66.6018 7.98488 2.13415 TIMING: 44972500 CPU: 34234.2, 0.00833431/step Wall: 34234.2, 0.00833431/step, 11.6391 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44972500 1869.3154 10447.1346 6919.0532 80.5607 -68071.7672 -563.6914 0.0000 0.0000 21928.6063 -27390.7883 309.8842 -49319.3946 -27225.7673 309.1340 302.4214 325.2395 309656.9536 8.7049 8.7020 PRESSURE: 44973000 -187.239 -54.0353 -55.1516 -54.0353 -92.0519 -216.029 -55.1516 -216.029 -210.445 GPRESSURE: 44973000 -310.383 194.865 18.5796 84.8828 25.993 -167.823 -273.394 -194.466 -134.783 PRESSAVG: 44973000 4.72595 52.0087 -10.5229 52.0087 8.61928 -17.0758 -10.5229 -17.0758 -4.62432 GPRESSAVG: 44973000 4.64346 52.2324 -10.4489 49.4389 8.82765 -17.9256 -10.1869 -16.5572 -3.54095 TIMING: 44973000 CPU: 34238.4, 0.00837494/step Wall: 34238.4, 0.00837494/step, 11.6947 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44973000 1922.0535 10379.7972 6902.5895 87.0397 -67758.4482 -680.6020 0.0000 0.0000 22045.4218 -27102.1484 311.5350 -49147.5702 -26929.7794 310.4581 -163.2452 -139.7244 310429.7516 2.9070 3.3101 LDB: ============= START OF LOAD BALANCING ============== 34241.5 LDB: ============== END OF LOAD BALANCING =============== 34241.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34241.5 LDB: ============= START OF LOAD BALANCING ============== 34241.8 LDB: Largest compute 952 load 0.039474 is 13.3% of average load 0.297343 LDB: Average compute 0.010207 is 3.4% of average load 0.297343 LDB: TIME 34241.8 LOAD: AVG 0.297343 MAX 0.322972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34241.8 LOAD: AVG 0.297343 MAX 0.322972 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34241.8 LOAD: AVG 0.297343 MAX 0.313043 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34241.8 LDB: =============== DONE WITH MIGRATION ================ 34241.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44973500 217.406 -416.73 183.181 -416.73 -126.463 -99.6287 183.181 -99.6287 138.513 GPRESSURE: 44973500 118.182 -385.601 81.2466 -212.599 -149.311 -229.409 -3.28964 -4.61368 238.767 PRESSAVG: 44973500 -89.3863 -55.798 44.1198 -55.798 55.4536 -12.4032 44.1198 -12.4032 36.1185 GPRESSAVG: 44973500 -88.7365 -56.5472 43.1308 -54.6489 55.0818 -12.9711 44.3328 -13.4029 35.2863 TIMING: 44973500 CPU: 34242.6, 0.00842266/step Wall: 34242.6, 0.00842267/step, 11.7601 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44973500 1840.4725 10218.9769 6886.3563 83.7873 -67700.0994 -534.4246 0.0000 0.0000 22003.5970 -27201.3339 310.9439 -49204.9309 -27029.5307 311.1581 76.4853 69.2125 310749.0663 0.7286 0.5439 PRESSURE: 44974000 -366.565 -113.004 153.957 -113.004 169.735 -251.506 153.957 -251.506 -73.0028 GPRESSURE: 44974000 -292.614 -180.376 164.876 -169.355 67.6548 -276.406 -77.9019 -331.351 11.5889 PRESSAVG: 44974000 -24.1839 5.23069 47.0509 5.23069 -10.4356 -20.6513 47.0509 -20.6513 -38.6382 GPRESSAVG: 44974000 -26.574 6.26498 47.8038 7.16058 -9.5476 -19.6046 48.683 -21.1148 -38.4311 TIMING: 44974000 CPU: 34246.8, 0.00842554/step Wall: 34246.8, 0.00842553/step, 11.763 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44974000 1845.7904 10347.6001 6965.6401 93.3330 -67677.8075 -703.2686 0.0000 0.0000 21945.6403 -27183.0722 310.1249 -49128.7125 -27017.2133 310.9968 -89.9445 -71.1233 311258.1898 -24.4193 -24.8509 PRESSURE: 44974500 -151.737 67.9095 -106.582 67.9095 663.69 -2.13238 -106.582 -2.13238 -107.584 GPRESSURE: 44974500 -180.926 241.273 -179.136 -3.38295 605.006 -237.439 -102.438 -321.524 -32.0462 PRESSAVG: 44974500 -61.1766 -56.3306 5.14841 -56.3306 40.9234 -51.9529 5.14841 -51.9529 14.6879 GPRESSAVG: 44974500 -60.571 -56.0418 3.8257 -53.8085 41.3688 -54.047 3.62185 -51.6304 12.4335 TIMING: 44974500 CPU: 34251, 0.00834784/step Wall: 34251, 0.00834784/step, 11.6534 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44974500 1874.7461 10409.9720 6877.8461 83.1985 -67962.9387 -328.9656 0.0000 0.0000 21848.4433 -27197.6984 308.7514 -49046.1417 -27025.0481 311.0321 134.7900 130.6779 312489.5149 -1.8551 -2.2563 LDB: ============= START OF LOAD BALANCING ============== 34254.9 LDB: ============== END OF LOAD BALANCING =============== 34254.9 LDB: =============== DONE WITH MIGRATION ================ 34254.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34255.2 LDB: Largest compute 952 load 0.039792 is 13.4% of average load 0.296431 LDB: Average compute 0.010182 is 3.4% of average load 0.296431 LDB: TIME 34255.2 LOAD: AVG 0.296431 MAX 0.323014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34255.2 LOAD: AVG 0.296431 MAX 0.323014 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34255.2 LOAD: AVG 0.296431 MAX 0.312084 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34255.2 LDB: =============== DONE WITH MIGRATION ================ 34255.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44975000 WRITING COORDINATES TO RESTART FILE AT STEP 44975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44975000 584.137 44.4604 -605.545 44.4604 37.987 310.407 -605.545 310.407 433.793 GPRESSURE: 44975000 679.162 -6.22723 -507.994 57.9235 92.6649 150.714 -314.98 337.629 368.895 PRESSAVG: 44975000 -10.6024 -18.1951 -48.8623 -18.1951 15.0702 -8.30169 -48.8623 -8.30169 9.28833 GPRESSAVG: 44975000 -11.1552 -15.9148 -49.822 -15.2315 16.119 -8.22579 -48.9992 -4.15288 11.2737 TIMING: 44975000 CPU: 34255.2, 0.00841218/step Wall: 34255.2, 0.00841218/step, 11.742 hours remaining, 3845.535156 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: 44975000 1896.3329 10409.8862 6927.9690 86.3952 -67739.2613 -693.8956 0.0000 0.0000 22138.7413 -26973.8324 312.8537 -49112.5736 -26806.5672 310.6192 351.9722 380.2406 311946.5688 4.5854 5.4125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44975000 PRESSURE: 44975500 -386.235 -201.258 -263.849 -201.258 140.451 189.043 -263.849 189.043 419.48 GPRESSURE: 44975500 -193.213 -243.421 -171.548 -77.3278 -3.6686 172.603 -187.818 85.8476 385.404 PRESSAVG: 44975500 -60.719 -21.0155 -38.4467 -21.0155 45.3301 12.4493 -38.4467 12.4493 9.04822 GPRESSAVG: 44975500 -61.0459 -20.6568 -39.2291 -22.3523 47.0315 12.5306 -37.0785 12.4917 9.03692 TIMING: 44975500 CPU: 34259.4, 0.00836971/step Wall: 34259.4, 0.00836971/step, 11.6816 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44975500 1832.4430 10359.1232 6848.7709 86.7231 -67590.4108 -715.3011 0.0000 0.0000 21965.6799 -27212.9717 310.4081 -49178.6517 -27042.2578 310.2619 57.8989 62.8409 312263.9278 -2.1136 -1.6592 PRESSURE: 44976000 530.972 257.68 -331.473 257.68 -1095.27 -109.517 -331.473 -109.517 -296.22 GPRESSURE: 44976000 591.156 295.808 -246.55 132.561 -905.291 -70.8977 -109.457 -75.6548 -443.242 PRESSAVG: 44976000 39.2753 7.13785 -35.047 7.13785 -25.2529 -43.3964 -35.047 -43.3964 25.0084 GPRESSAVG: 44976000 38.3231 7.51752 -35.0547 6.13738 -26.5656 -42.458 -36.9123 -41.3 24.4078 TIMING: 44976000 CPU: 34263.6, 0.00837496/step Wall: 34263.6, 0.00837496/step, 11.6877 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44976000 1897.0308 10218.6972 6876.2113 73.4733 -67791.2229 -611.0698 0.0000 0.0000 22022.3918 -27314.4882 311.2095 -49336.8800 -27132.5368 310.1782 -286.8396 -252.4590 310717.9187 13.0103 12.0551 LDB: ============= START OF LOAD BALANCING ============== 34268.3 LDB: ============== END OF LOAD BALANCING =============== 34268.3 LDB: =============== DONE WITH MIGRATION ================ 34268.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34268.6 LDB: Largest compute 134 load 0.041514 is 13.9% of average load 0.297788 LDB: Average compute 0.010238 is 3.4% of average load 0.297788 LDB: TIME 34268.6 LOAD: AVG 0.297788 MAX 0.317641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34268.6 LOAD: AVG 0.297788 MAX 0.317641 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34268.6 LOAD: AVG 0.297788 MAX 0.313582 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34268.6 LDB: =============== DONE WITH MIGRATION ================ 34268.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44976500 -263.8 -72.6992 179.949 -72.6992 -283.883 248.352 179.949 248.352 781.055 GPRESSURE: 44976500 -172.091 69.6628 260.252 -115.074 -244.242 193.052 187.856 252.692 614.905 PRESSAVG: 44976500 -28.1421 -20.8724 3.86271 -20.8724 2.44346 -58.6029 3.86271 -58.6029 -30.1279 GPRESSAVG: 44976500 -25.8775 -21.0367 4.05973 -18.8682 3.17896 -58.496 1.32025 -56.3964 -31.3966 TIMING: 44976500 CPU: 34267.8, 0.00835917/step Wall: 34267.8, 0.00835917/step, 11.6645 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44976500 1863.4676 10500.9212 6853.5241 74.3942 -67506.2125 -726.0806 0.0000 0.0000 22114.3456 -26825.6404 312.5090 -48939.9860 -26655.1700 310.5874 77.7907 66.1910 309650.8613 -18.6088 -18.0317 PRESSURE: 44977000 -534.566 140.9 100.437 140.9 524.814 -126.55 100.437 -126.55 643.807 GPRESSURE: 44977000 -452.836 14.1099 155.561 120.775 385.109 -273.24 -66.5535 -107.154 734.575 PRESSAVG: 44977000 15.0384 -45.6741 20.571 -45.6741 -75.6733 -27.3504 20.571 -27.3504 -9.72691 GPRESSAVG: 44977000 16.9955 -45.9242 20.1877 -45.6944 -76.8412 -28.6448 21.0592 -28.5095 -11.1015 TIMING: 44977000 CPU: 34271.9, 0.00837979/step Wall: 34271.9, 0.00837979/step, 11.6921 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44977000 1875.5072 10362.4959 6896.5852 75.9224 -67309.8905 -861.0844 0.0000 0.0000 22061.4864 -26898.9779 311.7620 -48960.4642 -26727.2722 311.7015 211.3517 222.2826 312099.9417 -23.4539 -23.6491 PRESSURE: 44977500 5.56024 99.466 -23.9604 99.466 -220.528 39.3067 -23.9604 39.3067 -255.729 GPRESSURE: 44977500 198.218 134.292 -188.748 105.855 -117.181 -48.1801 34.6547 -108.822 -445.946 PRESSAVG: 44977500 83.5285 -2.89556 78.3963 -2.89556 -68.5029 9.24609 78.3963 9.24609 12.5342 GPRESSAVG: 44977500 83.2003 -2.58597 77.5857 -3.47737 -67.765 8.53891 78.0011 9.45909 11.2847 TIMING: 44977500 CPU: 34276.2, 0.00845679/step Wall: 34276.2, 0.00845679/step, 11.7984 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44977500 1829.3478 10403.0926 6885.2020 71.5273 -67619.9516 -778.2787 0.0000 0.0000 22029.1610 -27179.8996 311.3052 -49209.0605 -27011.6393 310.8880 -156.8990 -121.6364 309805.2838 9.1866 8.9067 LDB: ============= START OF LOAD BALANCING ============== 34281.8 LDB: ============== END OF LOAD BALANCING =============== 34281.8 LDB: =============== DONE WITH MIGRATION ================ 34281.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34282.1 LDB: Largest compute 952 load 0.044803 is 15.0% of average load 0.298306 LDB: Average compute 0.010217 is 3.4% of average load 0.298306 LDB: TIME 34282.1 LOAD: AVG 0.298306 MAX 0.318855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34282.1 LOAD: AVG 0.298306 MAX 0.318855 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34282.1 LOAD: AVG 0.298306 MAX 0.31408 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34282.1 LDB: =============== DONE WITH MIGRATION ================ 34282.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44978000 -427.531 -88.4903 35.5915 -88.4903 255.096 152.242 35.5915 152.242 -198.485 GPRESSURE: 44978000 -315.572 -214.817 -45.0556 -112.45 285.102 202.397 67.8348 33.5695 -234.06 PRESSAVG: 44978000 2.84198 -54.8406 -26.3743 -54.8406 -25.6221 17.4329 -26.3743 17.4329 -21.0779 GPRESSAVG: 44978000 3.10271 -53.2924 -26.2454 -53.6299 -26.2349 18.6496 -26.6463 17.0429 -22.171 TIMING: 44978000 CPU: 34280.4, 0.00840239/step Wall: 34280.4, 0.00840239/step, 11.7213 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44978000 1837.8692 10352.7305 6831.3874 85.4729 -67741.1082 -645.5754 0.0000 0.0000 22108.9083 -27170.3153 312.4321 -49279.2236 -26997.6585 310.8173 -123.6401 -88.1768 311508.2355 -14.6193 -15.1011 PRESSURE: 44978500 -596.97 15.3996 -81.5911 15.3996 355.431 -3.72551 -81.5911 -3.72551 57.7221 GPRESSURE: 44978500 -435.515 -114.281 70.8231 -70.7717 363.71 -159.671 -280.648 -68.5938 -82.5012 PRESSAVG: 44978500 -52.3068 -32.5961 84.2117 -32.5961 38.3298 -19.1355 84.2117 -19.1355 15.0191 GPRESSAVG: 44978500 -54.4193 -32.1846 82.6742 -33.4367 38.1467 -18.2824 84.247 -19.5786 15.4295 TIMING: 44978500 CPU: 34284.5, 0.00834561/step Wall: 34284.5, 0.00834561/step, 11.641 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44978500 1954.9641 10447.4341 6907.2127 75.4649 -67953.7607 -555.3208 0.0000 0.0000 21965.1514 -27158.8542 310.4006 -49124.0057 -26999.2931 310.8125 -61.2724 -51.4353 310384.1213 0.3474 -0.2810 PRESSURE: 44979000 -226.168 -282.657 241.473 -282.657 -965.882 -233.066 241.473 -233.066 101.937 GPRESSURE: 44979000 -240.448 -345.418 183.306 -277.157 -631.982 -300.738 209.34 -244.398 -137.5 PRESSAVG: 44979000 -47.0823 -11.4278 51.9925 -11.4278 34.1247 -2.28946 51.9925 -2.28946 6.19643 GPRESSAVG: 44979000 -48.9853 -13.8433 54.0317 -9.28136 36.4267 -0.675807 50.4622 -3.90662 5.64773 TIMING: 44979000 CPU: 34288.7, 0.00837644/step Wall: 34288.7, 0.00837644/step, 11.6828 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44979000 1852.6268 10487.0875 6897.1297 78.6240 -67749.3731 -670.9521 0.0000 0.0000 22085.4109 -27019.4462 312.1001 -49104.8571 -26848.6871 311.3473 -363.3709 -336.6433 311716.0083 -2.2537 -2.3036 PRESSURE: 44979500 -424.219 -143.77 108.704 -143.77 -348.322 -231.168 108.704 -231.168 86.8732 GPRESSURE: 44979500 -349.454 -46.3186 193.828 -138.515 -268.597 -412.955 370.437 -168.423 41.1898 PRESSAVG: 44979500 2.39065 -48.5902 24.8819 -48.5902 37.7216 60.2033 24.8819 60.2033 -9.2733 GPRESSAVG: 44979500 2.41089 -48.3993 25.0678 -48.587 37.8415 57.8425 24.2891 61.1912 -9.15547 TIMING: 44979500 CPU: 34292.9, 0.0083778/step Wall: 34292.9, 0.0083778/step, 11.6835 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44979500 1846.7747 10495.9789 6905.5896 80.2003 -67554.9129 -831.8030 0.0000 0.0000 22104.9873 -26953.1851 312.3767 -49058.1724 -26778.6652 312.1068 -228.5559 -192.2872 310823.9972 10.2796 10.3657 LDB: ============= START OF LOAD BALANCING ============== 34295.2 LDB: ============== END OF LOAD BALANCING =============== 34295.2 LDB: =============== DONE WITH MIGRATION ================ 34295.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34295.5 LDB: Largest compute 952 load 0.044785 is 15.1% of average load 0.297199 LDB: Average compute 0.010226 is 3.4% of average load 0.297199 LDB: TIME 34295.5 LOAD: AVG 0.297199 MAX 0.325629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34295.5 LOAD: AVG 0.297199 MAX 0.325629 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34295.5 LOAD: AVG 0.297199 MAX 0.313472 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34295.5 LDB: =============== DONE WITH MIGRATION ================ 34295.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44980000 WRITING COORDINATES TO RESTART FILE AT STEP 44980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44980000 252.73 7.81461 -148.505 7.81461 -110.659 161.982 -148.505 161.982 -322.246 GPRESSURE: 44980000 241.476 -239.233 -167.425 97.7147 -167.758 73.0869 -135.345 -106.774 -212.588 PRESSAVG: 44980000 -88.4379 44.4884 -29.4624 44.4884 58.7439 -5.87529 -29.4624 -5.87529 -9.10554 GPRESSAVG: 44980000 -89.4149 43.4157 -31.0209 42.3871 59.1641 -5.31999 -26.9686 -6.29759 -9.08185 TIMING: 44980000 CPU: 34297.1, 0.00841489/step Wall: 34297.1, 0.00841489/step, 11.7341 hours remaining, 3845.535156 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: 44980000 1900.2694 10262.6696 6895.9077 88.6957 -67814.7642 -588.6193 0.0000 0.0000 21989.7847 -27266.0564 310.7488 -49255.8411 -27098.2541 310.8457 -60.0584 -46.2900 310867.1482 -12.9332 -13.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44980000 PRESSURE: 44980500 261.582 -264.888 -396.997 -264.888 -455.646 -257.53 -396.997 -257.53 -310.078 GPRESSURE: 44980500 233.82 -65.1439 -224.897 -246.893 -321.982 -61.416 -149.52 -167.394 -434.713 PRESSAVG: 44980500 -37.7201 -33.4049 -13.6274 -33.4049 56.64 5.37337 -13.6274 5.37337 -19.2757 GPRESSAVG: 44980500 -39.1626 -33.0261 -12.7002 -31.1839 56.8014 3.86563 -13.9233 6.30451 -20.5572 TIMING: 44980500 CPU: 34301.3, 0.00839205/step Wall: 34301.3, 0.00839205/step, 11.7011 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44980500 1857.1424 10414.1529 6805.6479 83.1949 -67481.6108 -748.6699 0.0000 0.0000 21919.8581 -27150.2845 309.7606 -49070.1426 -26978.2259 309.9810 -168.0475 -174.2917 311088.9590 -0.1186 -0.9728 PRESSURE: 44981000 139.939 -168.305 114.352 -168.305 -182.305 233.364 114.352 233.364 81.8299 GPRESSURE: 44981000 -40.9208 -251.332 23.671 -36.4014 -22.165 143.272 16.5206 222.364 113.603 PRESSAVG: 44981000 -4.9766 -27.757 6.62308 -27.757 -7.71792 -35.8502 6.62308 -35.8502 -43.7279 GPRESSAVG: 44981000 -7.62925 -29.2649 6.23272 -28.0086 -6.75018 -35.2066 6.91506 -36.0305 -43.7758 TIMING: 44981000 CPU: 34305.5, 0.00835556/step Wall: 34305.5, 0.00835556/step, 11.649 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44981000 1886.2879 10216.3569 6893.7026 94.1244 -67829.3666 -679.7698 0.0000 0.0000 21983.4591 -27435.2054 310.6594 -49418.6645 -27264.0815 309.6292 13.1546 16.8391 310331.2742 -18.8075 -19.3851 LDB: ============= START OF LOAD BALANCING ============== 34308.6 LDB: ============== END OF LOAD BALANCING =============== 34308.6 LDB: =============== DONE WITH MIGRATION ================ 34308.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34308.9 LDB: Largest compute 952 load 0.041478 is 13.9% of average load 0.297617 LDB: Average compute 0.010239 is 3.4% of average load 0.297617 LDB: TIME 34308.9 LOAD: AVG 0.297617 MAX 0.326698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34308.9 LOAD: AVG 0.297617 MAX 0.326698 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34308.9 LOAD: AVG 0.297617 MAX 0.312652 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34308.9 LDB: =============== DONE WITH MIGRATION ================ 34308.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44981500 355.464 -431.067 42.56 -431.067 396.371 497.317 42.56 497.317 566.749 GPRESSURE: 44981500 350.57 -432.157 24.1522 -373.536 372.626 415.865 100.069 409.433 662.767 PRESSAVG: 44981500 4.6742 -23.2335 15.5532 -23.2335 -4.82268 -3.27534 15.5532 -3.27534 22.4375 GPRESSAVG: 44981500 6.95978 -21.9365 15.529 -23.4383 -3.80211 -4.36711 16.2787 -3.01008 23.1474 TIMING: 44981500 CPU: 34309.7, 0.00835242/step Wall: 34309.7, 0.00835242/step, 11.6435 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44981500 1845.1159 10361.8750 6879.9120 86.0096 -67803.9352 -616.6030 0.0000 0.0000 22205.9985 -27041.6273 313.8042 -49247.6258 -26864.9462 309.9942 439.5280 461.9875 310845.5851 7.4297 8.7684 PRESSURE: 44982000 -21.7165 -123.099 -275.357 -123.099 -273.226 166.886 -275.357 166.886 282.139 GPRESSURE: 44982000 -113.382 -22.6544 -105.772 -156.484 -43.4213 146.548 -254.025 192.454 250.677 PRESSAVG: 44982000 20.8753 27.6315 -33.8241 27.6315 -14.0319 4.31216 -33.8241 4.31216 0.458498 GPRESSAVG: 44982000 20.723 26.9294 -31.252 26.993 -12.7261 5.93753 -33.0113 5.07783 0.925011 TIMING: 44982000 CPU: 34313.9, 0.00835348/step Wall: 34313.9, 0.00835348/step, 11.6438 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44982000 1862.4456 10260.1872 6900.7525 86.2230 -67597.0376 -591.7971 0.0000 0.0000 22024.3412 -27054.8851 311.2371 -49079.2264 -26874.1088 310.8970 -4.2678 31.2914 311711.8469 2.4340 2.9740 PRESSURE: 44982500 222.489 296.41 -106.478 296.41 365.69 142.752 -106.478 142.752 186.494 GPRESSURE: 44982500 250.361 217.048 -151.056 -7.76019 375.809 -24.2372 -82.9551 135.501 167.635 PRESSAVG: 44982500 13.7012 -11.9204 7.3463 -11.9204 6.099 -15.2584 7.3463 -15.2584 12.5562 GPRESSAVG: 44982500 13.7013 -12.8366 8.08126 -10.5732 5.77302 -16.5511 7.21647 -16.4005 13.4497 TIMING: 44982500 CPU: 34318.1, 0.00841031/step Wall: 34318.1, 0.00841031/step, 11.7219 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44982500 1885.3155 10438.9908 6862.3440 89.5901 -67991.8583 -474.4070 0.0000 0.0000 22110.1218 -27079.9030 312.4493 -49190.0248 -26913.6795 310.8951 258.2243 264.6014 310163.8654 10.7855 10.9747 LDB: ============= START OF LOAD BALANCING ============== 34322 LDB: ============== END OF LOAD BALANCING =============== 34322 LDB: =============== DONE WITH MIGRATION ================ 34322 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34322.3 LDB: Largest compute 952 load 0.042080 is 14.2% of average load 0.295793 LDB: Average compute 0.010194 is 3.4% of average load 0.295793 LDB: TIME 34322.3 LOAD: AVG 0.295793 MAX 0.316851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34322.3 LOAD: AVG 0.295793 MAX 0.316851 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34322.3 LOAD: AVG 0.295793 MAX 0.311969 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34322.3 LDB: =============== DONE WITH MIGRATION ================ 34322.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44983000 276.322 95.0411 2.04665 95.0411 52.4246 -125.889 2.04665 -125.889 117.456 GPRESSURE: 44983000 300.57 81.166 25.1051 70.8951 -6.65186 -139.189 -98.8747 -79.9979 168.673 PRESSAVG: 44983000 29.9815 43.3797 -52.0306 43.3797 -5.7251 -12.2038 -52.0306 -12.2038 -15.2589 GPRESSAVG: 44983000 29.7057 45.3091 -51.5078 43.7955 -6.80878 -13.1141 -53.2324 -11.0088 -14.6945 TIMING: 44983000 CPU: 34322.3, 0.0083893/step Wall: 34322.3, 0.00838929/step, 11.6914 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44983000 1860.6985 10378.7035 6845.1863 79.0154 -67861.1268 -611.4883 0.0000 0.0000 21953.2330 -27355.7784 310.2322 -49309.0114 -27177.6720 310.1159 148.7341 154.1973 310731.3875 2.9992 2.7341 PRESSURE: 44983500 467.475 400.853 58.4736 400.853 -268.564 -535.536 58.4736 -535.536 -203.958 GPRESSURE: 44983500 350.546 408.069 12.3646 260.583 -183.947 -416.715 -35.6239 -411.02 -120.646 PRESSAVG: 44983500 30.7976 1.31065 -33.2373 1.31065 -49.1558 -69.0011 -33.2373 -69.0011 -15.9553 GPRESSAVG: 44983500 30.5799 -0.324284 -33.1741 0.444906 -51.4779 -69.0075 -34.8888 -68.7743 -17.2727 TIMING: 44983500 CPU: 34326.4, 0.00831578/step Wall: 34326.4, 0.00831578/step, 11.5878 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44983500 1866.6816 10273.3199 6841.9114 78.6278 -67448.0248 -706.9558 0.0000 0.0000 21774.8557 -27319.5843 307.7115 -49094.4400 -27147.2523 309.3656 -1.6824 15.3178 311222.5080 -11.4378 -12.7236 PRESSURE: 44984000 646.901 -211.773 -67.2699 -211.773 287.937 -155.099 -67.2699 -155.099 -88.4883 GPRESSURE: 44984000 519.694 -233.516 -106.411 -71.0049 368.42 -159.789 -85.0287 -77.5326 -84.9568 PRESSAVG: 44984000 -31.3807 73.3515 -40.4547 73.3515 33.8099 -5.51513 -40.4547 -5.51513 11.0135 GPRESSAVG: 44984000 -30.5332 74.18 -40.3995 73.9297 34.4371 -4.69003 -39.2773 -5.69174 11.6093 TIMING: 44984000 CPU: 34330.6, 0.00837876/step Wall: 34330.6, 0.00837876/step, 11.6744 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44984000 1846.5299 10438.9632 6884.6884 76.4796 -68039.5646 -815.5653 0.0000 0.0000 21739.8872 -27868.5816 307.2173 -49608.4689 -27703.5311 309.1624 282.1163 267.7191 309694.2825 4.4809 5.1711 LDB: ============= START OF LOAD BALANCING ============== 34335.4 LDB: ============== END OF LOAD BALANCING =============== 34335.4 LDB: =============== DONE WITH MIGRATION ================ 34335.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34335.7 LDB: Largest compute 952 load 0.041238 is 13.9% of average load 0.296746 LDB: Average compute 0.010199 is 3.4% of average load 0.296746 LDB: TIME 34335.7 LOAD: AVG 0.296746 MAX 0.324334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34335.7 LOAD: AVG 0.296746 MAX 0.324334 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34335.7 LOAD: AVG 0.296746 MAX 0.312523 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34335.7 LDB: =============== DONE WITH MIGRATION ================ 34335.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44984500 -217.127 106.636 -19.8485 106.636 324.586 -184.134 -19.8485 -184.134 42.0591 GPRESSURE: 44984500 -106.947 226.791 -142.185 -54.0252 135.176 -158.194 -55.4974 14.8698 77.7356 PRESSAVG: 44984500 -20.8738 29.2792 -36.9018 29.2792 58.796 -4.19446 -36.9018 -4.19446 -7.03641 GPRESSAVG: 44984500 -20.5431 29.9192 -36.5189 29.4015 56.7331 -4.30662 -38.6095 -6.11468 -6.18947 TIMING: 44984500 CPU: 34334.8, 0.00841382/step Wall: 34334.8, 0.00841382/step, 11.7221 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44984500 1849.5567 10410.2822 6857.2567 74.6586 -67842.9221 -641.3307 0.0000 0.0000 21792.1113 -27500.3873 307.9553 -49292.4986 -27331.9165 309.0778 49.8395 35.3216 311709.3287 10.2953 10.0002 WRITING COORDINATES TO DCD FILE AT STEP 44985000 WRITING COORDINATES TO RESTART FILE AT STEP 44985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44985000 286.354 -69.6813 -226.448 -69.6813 -475.341 55.1732 -226.448 55.1732 -168.141 GPRESSURE: 44985000 209.71 38.4891 -152.33 55.5583 -422.461 141.275 -150.277 84.0202 -33.8401 PRESSAVG: 44985000 22.7561 47.987 2.84444 47.987 -12.3596 97.9759 2.84444 97.9759 -12.1044 GPRESSAVG: 44985000 21.3775 46.8111 2.854 47.7131 -12.3542 97.6037 4.21624 98.4157 -13.1944 TIMING: 44985000 CPU: 34339, 0.00840397/step Wall: 34339, 0.00840397/step, 11.7072 hours remaining, 3845.535156 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: 44985000 1862.3578 10284.9492 6867.7197 75.6514 -67811.7943 -549.2339 0.0000 0.0000 21954.1220 -27316.2282 310.2448 -49270.3502 -27136.6824 310.0529 -119.0428 -82.1969 311206.0905 -0.5693 -1.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44985000 PRESSURE: 44985500 -30.1292 49.0316 -36.6209 49.0316 175.418 156.31 -36.6209 156.31 341.786 GPRESSURE: 44985500 -56.7006 -8.65264 60.7936 64.1016 263.77 25.6986 81.8382 157.313 326.579 PRESSAVG: 44985500 -66.3369 53.6442 -54.0449 53.6442 45.0999 13.3366 -54.0449 13.3366 6.15303 GPRESSAVG: 44985500 -64.521 52.6948 -51.6183 55.5971 45.7012 14.8124 -51.7642 11.5798 6.5477 TIMING: 44985500 CPU: 34343.2, 0.00840321/step Wall: 34343.2, 0.0084032/step, 11.705 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44985500 1880.1555 10334.5965 6854.9965 96.0435 -67617.0344 -758.0058 0.0000 0.0000 22005.0417 -27204.2063 310.9644 -49209.2481 -27029.8524 310.5401 162.3583 177.8829 311216.7488 -5.0280 -4.0907 LDB: ============= START OF LOAD BALANCING ============== 34348.8 LDB: ============== END OF LOAD BALANCING =============== 34348.8 LDB: =============== DONE WITH MIGRATION ================ 34348.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34349.2 LDB: Largest compute 103 load 0.037894 is 12.7% of average load 0.297313 LDB: Average compute 0.010228 is 3.4% of average load 0.297313 LDB: TIME 34349.2 LOAD: AVG 0.297313 MAX 0.324006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34349.2 LOAD: AVG 0.297313 MAX 0.324006 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34349.2 LOAD: AVG 0.297313 MAX 0.313563 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34349.2 LDB: =============== DONE WITH MIGRATION ================ 34349.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44986000 453.637 -36.745 6.28543 -36.745 318.966 -40.6232 6.28543 -40.6232 -75.9047 GPRESSURE: 44986000 573.001 -140.762 32.1776 -54.6625 319.709 165.862 52.6518 66.091 -118.741 PRESSAVG: 44986000 -7.16025 5.68373 3.12232 5.68373 -4.83531 24.2245 3.12232 24.2245 -39.7356 GPRESSAVG: 44986000 -8.97482 7.70659 1.23446 3.96995 -5.24773 24.1395 3.87487 22.2181 -38.2553 TIMING: 44986000 CPU: 34347.4, 0.00845898/step Wall: 34347.4, 0.00845898/step, 11.7815 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44986000 1779.8458 10255.4901 6945.4624 77.3918 -67546.8924 -746.3236 0.0000 0.0000 22007.4474 -27227.5784 310.9984 -49235.0258 -27066.3716 309.8345 232.2329 257.9898 310998.5130 -17.2437 -17.4926 PRESSURE: 44986500 134.473 59.2139 -359.212 59.2139 -257.36 302.354 -359.212 302.354 75.499 GPRESSURE: 44986500 70.798 206.641 -311.631 180.657 -142.351 213.353 -262.521 543.09 46.8702 PRESSAVG: 44986500 39.5261 26.8915 -15.4017 26.8915 45.2945 -7.01286 -15.4017 -7.01286 25.5095 GPRESSAVG: 44986500 40.0232 27.2988 -15.4293 26.9767 45.3396 -6.96991 -15.8063 -7.45569 25.5138 TIMING: 44986500 CPU: 34351.6, 0.00835881/step Wall: 34351.6, 0.00835881/step, 11.6408 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44986500 1886.2810 10235.6943 6971.2143 83.4931 -67798.4479 -566.4938 0.0000 0.0000 21872.2582 -27316.0010 309.0879 -49188.2592 -27142.8901 310.5348 -15.7960 -8.2277 310601.6600 36.7767 36.9589 PRESSURE: 44987000 236.445 -88.5623 -187.316 -88.5623 -113.864 -95.6744 -187.316 -95.6744 159.619 GPRESSURE: 44987000 167.28 20.4048 -181.598 -19.1343 8.0027 -33.5009 -59.3239 -53.7363 145.776 PRESSAVG: 44987000 29.4756 -14.0573 7.74001 -14.0573 -22.8957 20.1652 7.74001 20.1652 12.5077 GPRESSAVG: 44987000 29.8776 -13.9762 8.7418 -15.0315 -21.1717 19.9109 4.05078 18.0546 12.0026 TIMING: 44987000 CPU: 34355.8, 0.00835942/step Wall: 34355.8, 0.00835942/step, 11.6405 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44987000 1827.8404 10332.5926 6878.1083 78.2928 -67740.3943 -662.5226 0.0000 0.0000 21923.8629 -27362.2198 309.8172 -49286.0828 -27187.7729 310.0805 94.0667 107.0195 309641.4790 6.3625 6.9028 PRESSURE: 44987500 -160.406 -462.267 15.3361 -462.267 276.939 211.372 15.3361 211.372 -201.905 GPRESSURE: 44987500 -137.774 -312.25 -134.675 -343.252 207.14 176.109 173.649 172.784 -73.7885 PRESSAVG: 44987500 -6.86747 36.9397 26.2503 36.9397 26.3884 -44.7333 26.2503 -44.7333 -44.53 GPRESSAVG: 44987500 -6.08106 37.594 24.7996 36.9415 24.3327 -43.1714 26.7432 -43.7336 -44.2437 TIMING: 44987500 CPU: 34360, 0.00843301/step Wall: 34360, 0.00843301/step, 11.7418 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44987500 1845.6047 10352.1455 6851.8015 81.2677 -67862.2063 -657.8427 0.0000 0.0000 21884.5510 -27504.6786 309.2616 -49389.2295 -27331.2050 309.7075 -28.4574 -1.4742 310582.1444 -8.3364 -8.6640 LDB: ============= START OF LOAD BALANCING ============== 34362.3 LDB: ============== END OF LOAD BALANCING =============== 34362.3 LDB: =============== DONE WITH MIGRATION ================ 34362.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34362.6 LDB: Largest compute 952 load 0.039740 is 13.4% of average load 0.297137 LDB: Average compute 0.010216 is 3.4% of average load 0.297137 LDB: TIME 34362.6 LOAD: AVG 0.297137 MAX 0.323885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34362.6 LOAD: AVG 0.297137 MAX 0.323885 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34362.6 LOAD: AVG 0.297137 MAX 0.313154 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34362.6 LDB: =============== DONE WITH MIGRATION ================ 34362.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44988000 34.1631 51.429 -220.144 51.429 31.3257 -39.6377 -220.144 -39.6377 -68.6073 GPRESSURE: 44988000 195.544 65.0535 -252.704 112.761 13.1977 -5.6758 89.8454 -144.715 -139.493 PRESSAVG: 44988000 -47.0581 -18.881 -34.4737 -18.881 27.1712 -92.9094 -34.4737 -92.9094 -2.98638 GPRESSAVG: 44988000 -48.1884 -19.8507 -33.6002 -16.0288 27.3817 -91.8676 -35.9429 -93.3743 -3.44704 TIMING: 44988000 CPU: 34364.2, 0.00842869/step Wall: 34364.2, 0.00842869/step, 11.7346 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44988000 1783.8681 10286.8572 6816.7006 77.5759 -67963.9719 -675.8111 0.0000 0.0000 21901.1154 -27773.6657 309.4957 -49674.7812 -27602.6223 309.0256 -1.0395 23.0828 311592.4396 -7.6244 -8.0846 PRESSURE: 44988500 160.116 -190.005 198.004 -190.005 -571.077 -46.6647 198.004 -46.6647 94.2038 GPRESSURE: 44988500 148.526 -147.09 325.103 -490.567 -416.23 -10.8334 -133.432 -68.5144 35.0995 PRESSAVG: 44988500 -45.8117 7.30259 -10.6226 7.30259 -19.3364 -98.2833 -10.6226 -98.2833 -7.89054 GPRESSAVG: 44988500 -46.5607 6.03556 -9.48361 8.30257 -18.1074 -98.1844 -10.14 -98.9696 -8.33752 TIMING: 44988500 CPU: 34368.4, 0.00838691/step Wall: 34368.4, 0.0083869/step, 11.6753 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44988500 1869.5304 10260.8465 6855.0629 83.6073 -67776.8041 -644.7612 0.0000 0.0000 21771.9966 -27580.5216 307.6711 -49352.5182 -27408.3636 308.7076 -105.5856 -77.5349 311682.6367 -24.3462 -24.3352 PRESSURE: 44989000 271.487 23.686 -190.97 23.686 81.9222 41.7699 -190.97 41.7699 190.077 GPRESSURE: 44989000 278.13 -12.7511 -188.556 128.32 68.5074 -76.989 -397.815 128.795 296.575 PRESSAVG: 44989000 65.3923 15.9898 -14.3951 15.9898 -33.8486 36.8838 -14.3951 36.8838 -4.00575 GPRESSAVG: 44989000 65.8048 17.2919 -15.5141 14.584 -33.271 37.8158 -11.3866 38.8986 -3.45345 TIMING: 44989000 CPU: 34372.6, 0.00843269/step Wall: 34372.6, 0.00843269/step, 11.7378 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44989000 1880.2463 10276.3866 6859.4921 80.9451 -67792.7097 -656.4584 0.0000 0.0000 21873.3964 -27478.7015 309.1040 -49352.0979 -27296.4382 309.4914 181.1620 214.4041 310623.3794 9.1793 9.6935 LDB: ============= START OF LOAD BALANCING ============== 34375.7 LDB: ============== END OF LOAD BALANCING =============== 34375.7 LDB: =============== DONE WITH MIGRATION ================ 34375.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34376.1 LDB: Largest compute 952 load 0.038084 is 12.8% of average load 0.298336 LDB: Average compute 0.010263 is 3.4% of average load 0.298336 LDB: TIME 34376.1 LOAD: AVG 0.298336 MAX 0.321513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34376.1 LOAD: AVG 0.298336 MAX 0.321513 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34376.1 LOAD: AVG 0.298336 MAX 0.314617 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34376.1 LDB: =============== DONE WITH MIGRATION ================ 34376.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44989500 530.186 147.988 61.698 147.988 193.42 149.474 61.698 149.474 966.217 GPRESSURE: 44989500 538.452 263.073 -59.0638 18.365 290.699 32.2181 153.278 96.0877 937.746 PRESSAVG: 44989500 4.78399 -21.3585 -34.3787 -21.3585 10.0804 -58.7127 -34.3787 -58.7127 19.3295 GPRESSAVG: 44989500 4.75199 -21.057 -34.7439 -21.4877 12.1732 -57.0929 -35.9576 -58.478 19.465 TIMING: 44989500 CPU: 34376.9, 0.00842855/step Wall: 34376.9, 0.00842855/step, 11.7309 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44989500 1825.9206 10345.5585 6868.4501 73.5720 -67855.7249 -672.1749 0.0000 0.0000 21780.7991 -27633.5996 307.7955 -49414.3986 -27472.8059 309.4400 563.2744 588.9656 311485.5524 11.3980 12.1300 WRITING COORDINATES TO DCD FILE AT STEP 44990000 WRITING COORDINATES TO RESTART FILE AT STEP 44990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44990000 -263.347 54.5939 -94.7413 54.5939 -278.998 -38.0021 -94.7413 -38.0021 -351.859 GPRESSURE: 44990000 -249.784 177.879 -74.1877 -8.3081 -185.144 -176.459 -20.312 -124.281 -286.579 PRESSAVG: 44990000 34.8875 -43.634 -24.3526 -43.634 54.4007 1.15739 -24.3526 1.15739 -21.3244 GPRESSAVG: 44990000 36.149 -43.3137 -25.9178 -43.9263 54.0261 0.738181 -24.2822 4.84416 -21.6035 TIMING: 44990000 CPU: 34381.1, 0.00842211/step Wall: 34381.1, 0.00842211/step, 11.7208 hours remaining, 3845.535156 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: 44990000 1824.6508 10210.2263 6870.5914 97.9728 -67975.5975 -809.7570 0.0000 0.0000 21872.0153 -27909.8979 309.0845 -49781.9132 -27735.3709 307.2687 -298.0684 -240.5024 309903.4734 22.6546 22.8572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44990000 PRESSURE: 44990500 313.746 -254.535 -105.71 -254.535 -175.231 -238.223 -105.71 -238.223 -39.1146 GPRESSURE: 44990500 340.941 -60.8215 16.4516 -322.508 -42.6663 -295.287 43.3266 -85.3591 -136.901 PRESSAVG: 44990500 23.2348 -63.8619 8.80696 -63.8619 -34.0124 -37.6193 8.80696 -37.6193 -7.92821 GPRESSAVG: 44990500 25.1819 -64.1564 10.7977 -64.5929 -31.664 -36.1137 7.71908 -38.4228 -8.18307 TIMING: 44990500 CPU: 34385.3, 0.0084156/step Wall: 34385.3, 0.0084156/step, 11.7105 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44990500 1908.7080 10297.1338 6813.6472 80.6337 -67913.9912 -595.9365 0.0000 0.0000 21764.9219 -27644.8831 307.5711 -49409.8051 -27467.3340 308.0453 33.1336 53.7912 309722.5006 -6.2353 -4.8884 LDB: ============= START OF LOAD BALANCING ============== 34389.2 LDB: ============== END OF LOAD BALANCING =============== 34389.2 LDB: =============== DONE WITH MIGRATION ================ 34389.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34389.5 LDB: Largest compute 127 load 0.037728 is 12.6% of average load 0.298762 LDB: Average compute 0.010256 is 3.4% of average load 0.298762 LDB: TIME 34389.5 LOAD: AVG 0.298762 MAX 0.322415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34389.5 LOAD: AVG 0.298762 MAX 0.322415 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34389.5 LOAD: AVG 0.298762 MAX 0.313952 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34389.5 LDB: =============== DONE WITH MIGRATION ================ 34389.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44991000 -116.657 -187.314 -126.132 -187.314 -683.973 512.307 -126.132 512.307 570.53 GPRESSURE: 44991000 -141.076 -243.963 -57.355 -202.512 -530.959 426.464 -9.51214 421.093 497.024 PRESSAVG: 44991000 -23.0238 -29.8845 59.9991 -29.8845 -12.4711 5.95823 59.9991 5.95823 20.2113 GPRESSAVG: 44991000 -20.3125 -29.7243 61.8788 -30.0933 -11.0399 5.02944 58.618 6.68016 17.6694 TIMING: 44991000 CPU: 34389.5, 0.00844375/step Wall: 34389.5, 0.00844376/step, 11.7485 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44991000 1851.4117 10343.3253 6877.7791 84.2624 -67712.9774 -765.5835 0.0000 0.0000 21884.8667 -27436.9157 309.2661 -49321.7824 -27264.9529 309.6550 -76.7001 -58.3369 309609.0554 -5.0945 -4.5610 PRESSURE: 44991500 -405.691 87.9534 -118.137 87.9534 -202.234 134.655 -118.137 134.655 -476.692 GPRESSURE: 44991500 -380.713 23.806 -130.21 200.788 -350.583 203.894 47.8258 39.5213 -300.109 PRESSAVG: 44991500 21.6577 -61.4401 20.2372 -61.4401 -27.2939 -30.1807 20.2372 -30.1807 -1.7297 GPRESSAVG: 44991500 19.942 -63.2972 19.3433 -62.6059 -27.5578 -30.4139 21.3288 -29.7753 -0.660941 TIMING: 44991500 CPU: 34393.7, 0.00845079/step Wall: 34393.7, 0.00845079/step, 11.7572 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44991500 1907.2106 10448.2397 6842.0603 75.4501 -67881.5698 -754.8237 0.0000 0.0000 22088.2942 -27275.1387 312.1408 -49363.4329 -27091.4382 310.3365 -361.5393 -343.8015 309092.8113 -2.4553 -2.7589 PRESSURE: 44992000 106.761 128.697 -14.135 128.697 -201.313 -129.044 -14.135 -129.044 -155.642 GPRESSURE: 44992000 182.512 -137.22 -36.8747 85.0574 -126.562 -107.828 26.8646 170.906 -287.791 PRESSAVG: 44992000 -31.9159 -72.0236 8.7808 -72.0236 13.0313 -20.9287 8.7808 -20.9287 1.24105 GPRESSAVG: 44992000 -31.3256 -72.8659 7.89461 -71.0787 13.1789 -21.866 12.2832 -21.5857 0.166089 TIMING: 44992000 CPU: 34398, 0.0085118/step Wall: 34398, 0.0085118/step, 11.8409 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44992000 1903.8165 10341.8917 6876.5358 88.5665 -67741.1578 -641.1100 0.0000 0.0000 21814.6741 -27356.7832 308.2742 -49171.4573 -27185.0746 311.3609 -83.3981 -77.2801 308272.2985 -5.8812 -5.9935 LDB: ============= START OF LOAD BALANCING ============== 34402.7 LDB: ============== END OF LOAD BALANCING =============== 34402.7 LDB: =============== DONE WITH MIGRATION ================ 34402.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34403.1 LDB: Largest compute 952 load 0.042718 is 14.3% of average load 0.298196 LDB: Average compute 0.010282 is 3.4% of average load 0.298196 LDB: TIME 34403.1 LOAD: AVG 0.298196 MAX 0.333857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34403.1 LOAD: AVG 0.298196 MAX 0.333857 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34403.1 LOAD: AVG 0.298196 MAX 0.314447 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34403.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34403.1 PRESSURE: 44992500 -36.2613 258.301 -173.377 258.301 255.416 377.612 -173.377 377.612 332.239 GPRESSURE: 44992500 -129.332 102.166 -249.394 267.636 189.117 178.069 -196.326 303.01 456.883 PRESSAVG: 44992500 2.27353 10.9604 -30.3481 10.9604 -16.3382 -12.6899 -30.3481 -12.6899 -11.3361 GPRESSAVG: 44992500 3.29163 10.1557 -28.7033 10.5375 -16.2965 -11.8943 -32.9051 -15.4548 -10.2893 TIMING: 44992500 CPU: 34402.2, 0.00847014/step Wall: 34402.2, 0.00847014/step, 11.7817 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44992500 1881.9813 10229.0327 6862.6891 88.0121 -67975.9136 -680.5734 0.0000 0.0000 21987.7754 -27606.9963 310.7204 -49594.7717 -27436.3707 310.3695 183.7980 172.2226 309400.6361 -8.4669 -7.7647 PRESSURE: 44993000 277.245 -194.84 387.326 -194.84 320.416 -283.607 387.326 -283.607 43.6016 GPRESSURE: 44993000 237.766 -54.3881 495.311 -304.772 429.191 -308.997 62.377 -304.526 39.518 PRESSAVG: 44993000 29.5344 84.6388 -34.884 84.6388 -22.7916 1.12983 -34.884 1.12983 -6.29725 GPRESSAVG: 44993000 29.8822 83.2965 -33.0852 84.9769 -22.7179 0.789402 -37.4469 2.18107 -5.40735 TIMING: 44993000 CPU: 34406.4, 0.00839535/step Wall: 34406.4, 0.00839534/step, 11.6765 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44993000 1837.7825 10451.1076 6880.1841 80.9217 -68112.4853 -632.0651 0.0000 0.0000 22125.5836 -27368.9709 312.6678 -49494.5545 -27198.5534 310.4191 213.7542 235.4917 310393.2190 0.1485 0.5857 PRESSURE: 44993500 147.346 -26.3897 196.266 -26.3897 -605.685 30.7388 196.266 30.7388 370.251 GPRESSURE: 44993500 70.5904 124.17 284.226 56.1979 -473.081 67.6149 -39.383 62.8405 379.27 PRESSAVG: 44993500 -6.46633 -15.992 -46.359 -15.992 36.1457 29.4761 -46.359 29.4761 -12.9234 GPRESSAVG: 44993500 -8.53663 -18.0586 -49.0191 -16.5433 36.5553 29.5349 -45.6647 32.0825 -11.9083 TIMING: 44993500 CPU: 34410.6, 0.00839296/step Wall: 34410.6, 0.00839296/step, 11.672 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44993500 1859.7848 10239.8614 6839.1882 75.4542 -67966.6283 -599.6673 0.0000 0.0000 22118.4080 -27433.5990 312.5664 -49552.0071 -27251.5945 310.8879 -29.3626 -7.7403 311101.9455 5.5853 5.3701 LDB: ============= START OF LOAD BALANCING ============== 34416.2 LDB: ============== END OF LOAD BALANCING =============== 34416.2 LDB: =============== DONE WITH MIGRATION ================ 34416.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34416.5 LDB: Largest compute 137 load 0.039574 is 13.3% of average load 0.298118 LDB: Average compute 0.010235 is 3.4% of average load 0.298118 LDB: TIME 34416.5 LOAD: AVG 0.298118 MAX 0.321812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34416.5 LOAD: AVG 0.298118 MAX 0.321812 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34416.5 LOAD: AVG 0.298118 MAX 0.313899 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34416.5 LDB: =============== DONE WITH MIGRATION ================ 34416.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44994000 -321.809 -11.482 296.08 -11.482 -377.422 569.547 296.08 569.547 150.073 GPRESSURE: 44994000 -270.869 73.5875 219.77 -70.1497 -366.097 499.229 260.932 569.481 58.5818 PRESSAVG: 44994000 -2.6572 68.2344 -59.8696 68.2344 -46.3953 -3.20731 -59.8696 -3.20731 17.134 GPRESSAVG: 44994000 -3.98993 67.2385 -60.501 68.2538 -46.2734 -4.61197 -59.4933 -5.0651 15.0604 TIMING: 44994000 CPU: 34414.8, 0.00841874/step Wall: 34414.8, 0.00841874/step, 11.7067 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44994000 1875.0014 10409.8820 6896.7482 72.7840 -67877.5708 -786.5525 0.0000 0.0000 22159.4243 -27250.2835 313.1460 -49409.7078 -27076.5662 310.5894 -183.0527 -192.7945 310058.1212 -10.6395 -11.7343 PRESSURE: 44994500 174.518 18.5829 61.8607 18.5829 335.981 -192.284 61.8607 -192.284 321.487 GPRESSURE: 44994500 149.757 417.245 126.575 147.122 417.991 -85.281 -140.71 18.841 314.857 PRESSAVG: 44994500 37.8489 38.9233 -53.996 38.9233 31.0121 40.2066 -53.996 40.2066 -9.5826 GPRESSAVG: 44994500 38.2318 40.8423 -54.3125 37.8677 31.3308 41.1248 -55.1468 39.8164 -9.13695 TIMING: 44994500 CPU: 34419, 0.00839183/step Wall: 34419, 0.00839183/step, 11.6681 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44994500 1890.0483 10318.2959 6893.7945 75.2550 -67921.7830 -495.8917 0.0000 0.0000 21973.3535 -27266.9275 310.5166 -49240.2810 -27104.0386 310.9040 277.3285 294.2020 310712.1992 19.7595 20.1419 WRITING COORDINATES TO DCD FILE AT STEP 44995000 WRITING COORDINATES TO RESTART FILE AT STEP 44995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44995000 -244.443 -220.525 68.1274 -220.525 -285.343 -199.201 68.1274 -199.201 -42.268 GPRESSURE: 44995000 -133.856 -111.197 79.1577 -202.721 -262.148 -293.335 106.258 -42.1389 -104.461 PRESSAVG: 44995000 5.89448 36.9564 -27.3009 36.9564 23.1191 18.9719 -27.3009 18.9719 -29.3953 GPRESSAVG: 44995000 6.77642 34.5217 -27.5392 36.2177 21.6218 17.697 -25.9575 19.428 -28.6706 TIMING: 44995000 CPU: 34423.2, 0.00845302/step Wall: 34423.2, 0.00845302/step, 11.7521 hours remaining, 3845.535156 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: 44995000 1914.1781 10366.2558 6922.8081 88.9133 -67929.6071 -640.9937 0.0000 0.0000 22216.6828 -27061.7627 313.9552 -49278.4455 -26887.9581 311.4559 -190.6847 -166.8219 309649.5576 -0.1273 -0.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44995000 PRESSURE: 44995500 395.22 136.198 -410.784 136.198 267.633 -372.992 -410.784 -372.992 131.12 GPRESSURE: 44995500 370.436 202.783 -511.243 58.8397 359.388 -234.41 -511.519 -358.953 147.541 PRESSAVG: 44995500 41.3478 20.8111 -67.2636 20.8111 113.462 -31.623 -67.2636 -31.623 19.7616 GPRESSAVG: 44995500 42.3946 19.8241 -67.3071 19.4576 113.273 -28.0712 -69.4978 -33.281 18.5496 TIMING: 44995500 CPU: 34427.4, 0.00841627/step Wall: 34427.4, 0.00841627/step, 11.6998 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44995500 1840.4179 10386.5501 6876.3283 79.4427 -68076.9896 -656.6797 0.0000 0.0000 22287.5893 -27263.3410 314.9572 -49550.9303 -27091.4653 311.6623 264.6577 292.4552 310549.0107 58.1904 58.0723 LDB: ============= START OF LOAD BALANCING ============== 34429.7 LDB: ============== END OF LOAD BALANCING =============== 34429.7 LDB: =============== DONE WITH MIGRATION ================ 34429.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34430 LDB: Largest compute 754 load 0.038961 is 13.1% of average load 0.297739 LDB: Average compute 0.010201 is 3.4% of average load 0.297739 LDB: TIME 34430 LOAD: AVG 0.297739 MAX 0.320473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34430 LOAD: AVG 0.297739 MAX 0.320473 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34430 LOAD: AVG 0.297739 MAX 0.314025 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34430 LDB: =============== DONE WITH MIGRATION ================ 34430 Info: useSync: 1 useProxySync: 0 PRESSURE: 44996000 426.492 -244.054 -289.629 -244.054 470.541 342.939 -289.629 342.939 152.021 GPRESSURE: 44996000 441.078 -94.7761 -238.55 -110.272 562.629 408.317 -266.476 388.802 74.7036 PRESSAVG: 44996000 6.40737 24.1536 -42.4035 24.1536 -0.0166331 -1.95826 -42.4035 -1.95826 -5.66308 GPRESSAVG: 44996000 7.91704 20.9932 -42.3253 24.7569 -1.03056 -2.29439 -42.984 -2.42348 -5.31328 TIMING: 44996000 CPU: 34431.6, 0.00839988/step Wall: 34431.6, 0.00839988/step, 11.6758 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44996000 1816.0169 10193.7956 6876.7776 74.7208 -68072.3947 -496.5777 0.0000 0.0000 21846.9523 -27760.7093 308.7303 -49607.6616 -27589.8665 309.9467 349.6845 359.4704 310684.1805 0.2426 0.5244 PRESSURE: 44996500 538.164 -252.96 56.2887 -252.96 29.7963 -166.968 56.2887 -166.968 -1000.57 GPRESSURE: 44996500 431.592 -319.714 254.751 -17.4612 56.688 -177.191 -42.2891 -159.955 -900.522 PRESSAVG: 44996500 -76.018 13.4735 -39.3278 13.4735 100.18 -139.801 -39.3278 -139.801 24.5168 GPRESSAVG: 44996500 -76.3113 16.1976 -39.8946 11.9548 99.4841 -139.854 -38.6642 -141.256 24.6962 TIMING: 44996500 CPU: 34435.9, 0.00844702/step Wall: 34435.9, 0.00844702/step, 11.7402 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44996500 1870.5627 10291.6828 6801.7270 83.7745 -67962.7823 -678.4280 0.0000 0.0000 21803.0285 -27790.4349 308.1096 -49593.4634 -27621.0906 306.8232 -144.2022 -137.4140 310070.2164 16.2263 15.9563 PRESSURE: 44997000 -258.195 -40.0817 85.5526 -40.0817 -207.042 15.7831 85.5526 15.7831 -101.281 GPRESSURE: 44997000 -316.47 93.3603 43.5545 -54.4716 -124.295 -77.5499 115.409 -28.95 -79.3853 PRESSAVG: 44997000 -9.86409 26.8799 -33.3189 26.8799 52.8347 -4.00503 -33.3189 -4.00503 -3.93871 GPRESSAVG: 44997000 -8.72967 26.6093 -33.8893 26.8672 54.0913 -5.01308 -32.8083 -5.4026 -4.73365 TIMING: 44997000 CPU: 34440.1, 0.00842126/step Wall: 34440.1, 0.00842126/step, 11.7032 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44997000 1957.0338 10352.1194 6822.6732 81.3505 -67712.7134 -685.9934 0.0000 0.0000 21867.7040 -27317.8259 309.0236 -49185.5299 -27150.3145 308.8146 -188.8391 -173.3834 310054.3333 13.0106 13.5427 LDB: ============= START OF LOAD BALANCING ============== 34443.2 LDB: ============== END OF LOAD BALANCING =============== 34443.2 LDB: =============== DONE WITH MIGRATION ================ 34443.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34443.5 LDB: Largest compute 754 load 0.039691 is 13.4% of average load 0.296815 LDB: Average compute 0.010208 is 3.4% of average load 0.296815 LDB: TIME 34443.5 LOAD: AVG 0.296815 MAX 0.321819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34443.5 LOAD: AVG 0.296815 MAX 0.321819 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34443.5 LOAD: AVG 0.296815 MAX 0.312601 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34443.5 LDB: =============== DONE WITH MIGRATION ================ 34443.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44997500 321.986 -51.2032 77.7919 -51.2032 -154.625 -115.567 77.7919 -115.567 -64.0512 GPRESSURE: 44997500 210.301 -93.6836 117.683 45.377 -87.2178 -109.946 116.747 -203.538 -28.3468 PRESSAVG: 44997500 -8.29804 14.3159 -28.3649 14.3159 27.0385 -31.5573 -28.3649 -31.5573 15.7426 GPRESSAVG: 44997500 -7.66284 15.4492 -26.2611 14.1268 26.607 -32.9289 -28.052 -30.4374 14.6376 TIMING: 44997500 CPU: 34444.3, 0.00841957/step Wall: 34444.3, 0.00841957/step, 11.6997 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44997500 1871.1581 10263.3046 6866.5325 72.7611 -67989.5310 -496.2954 0.0000 0.0000 22010.1339 -27401.9363 311.0363 -49412.0702 -27233.9739 310.3320 34.4365 31.5787 310341.0866 11.4944 11.1939 PRESSURE: 44998000 126.603 -381.053 25.4934 -381.053 -135.727 -127.995 25.4934 -127.995 385.857 GPRESSURE: 44998000 125.965 -303.228 -86.5542 -163.956 -136.731 -42.2716 -74.4 -33.8207 383.653 PRESSAVG: 44998000 44.4738 -17.9286 33.6677 -17.9286 -55.4428 -39.6855 33.6677 -39.6855 1.46751 GPRESSAVG: 44998000 44.9407 -17.0064 33.2479 -15.0948 -55.7319 -39.97 33.0095 -35.8615 1.19747 TIMING: 44998000 CPU: 34448.5, 0.00836469/step Wall: 34448.5, 0.00836469/step, 11.6223 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44998000 1824.4251 10321.2825 6807.6747 89.9463 -68099.4853 -610.2557 0.0000 0.0000 21931.4492 -27734.9632 309.9244 -49666.4124 -27567.3480 308.9200 125.5777 124.2956 308866.8928 -3.1671 -3.1979 PRESSURE: 44998500 423.699 372.864 229.698 372.864 119.153 -95.9481 229.698 -95.9481 -64.2048 GPRESSURE: 44998500 264.723 425.427 89.0519 251.861 179.904 117.37 171.713 15.8446 35.1881 PRESSAVG: 44998500 19.7072 76.8758 -32.0712 76.8758 24.0514 -20.6452 -32.0712 -20.6452 26.3003 GPRESSAVG: 44998500 18.9639 78.8885 -31.7829 76.9629 24.6931 -22.8695 -30.4399 -23.8764 27.4829 TIMING: 44998500 CPU: 34452.7, 0.00840316/step Wall: 34452.7, 0.00840316/step, 11.6746 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44998500 1910.8811 10443.7633 6810.3395 83.0243 -67909.7034 -682.3816 0.0000 0.0000 21659.5222 -27684.5545 306.0816 -49344.0767 -27509.1936 308.3385 159.5492 159.9384 310574.8183 23.3530 23.7133 LDB: ============= START OF LOAD BALANCING ============== 34456.6 LDB: ============== END OF LOAD BALANCING =============== 34456.6 LDB: =============== DONE WITH MIGRATION ================ 34456.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34456.9 LDB: Largest compute 952 load 0.037684 is 12.6% of average load 0.298233 LDB: Average compute 0.010254 is 3.4% of average load 0.298233 LDB: TIME 34456.9 LOAD: AVG 0.298233 MAX 0.320831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34456.9 LOAD: AVG 0.298233 MAX 0.320831 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34456.9 LOAD: AVG 0.298233 MAX 0.31406 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34456.9 LDB: =============== DONE WITH MIGRATION ================ 34456.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44999000 -196.236 -148.831 311.825 -148.831 -307.156 354.673 311.825 354.673 -241.597 GPRESSURE: 44999000 -238.761 -102.714 374.059 -279.18 -143.107 329.912 383.534 287.695 -271.91 PRESSAVG: 44999000 -37.0747 53.4595 -18.9529 53.4595 23.3762 -4.53462 -18.9529 -4.53462 -3.5033 GPRESSAVG: 44999000 -38.9551 55.2436 -17.5727 52.5362 24.3788 -4.23755 -18.7629 -5.15962 -3.98321 TIMING: 44999000 CPU: 34456.9, 0.00839107/step Wall: 34456.9, 0.00839107/step, 11.6566 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44999000 1927.2986 10397.0260 6850.8504 80.3168 -67732.4974 -755.3177 0.0000 0.0000 21850.1804 -27382.1429 308.7759 -49232.3233 -27215.4113 309.1990 -248.3297 -217.9261 311903.5377 -5.7339 -6.1865 PRESSURE: 44999500 23.0428 -151.852 -78.6129 -151.852 -673.646 223.425 -78.6129 223.425 -616.938 GPRESSURE: 44999500 -116.231 -126.94 34.7447 38.2414 -506.888 307.543 -192.533 268.668 -590.839 PRESSAVG: 44999500 33.3932 24.1472 -34.6403 24.1472 -3.01336 13.7319 -34.6403 13.7319 20.3938 GPRESSAVG: 44999500 31.7501 21.9665 -34.9192 25.4927 -3.44545 14.066 -33.0941 12.7174 21.3339 TIMING: 44999500 CPU: 34461.1, 0.00836416/step Wall: 34461.1, 0.00836416/step, 11.6181 hours remaining, 3845.535156 MB of memory in use. ENERGY: 44999500 1892.6768 10221.3919 6835.5119 80.2935 -67875.1072 -717.4491 0.0000 0.0000 21905.7723 -27656.9098 309.5615 -49562.6821 -27480.0369 309.1211 -422.5136 -404.6526 311248.6744 16.9246 16.5462 WRITING COORDINATES TO DCD FILE AT STEP 45000000 WRITING COORDINATES TO RESTART FILE AT STEP 45000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45000000 -148.514 -95.3988 -210.517 -95.3988 -290.585 447.535 -210.517 447.535 174.343 GPRESSURE: 45000000 -174.207 76.0313 -324.793 -79.0642 -156.375 468.776 -12.3548 327.461 102.594 PRESSAVG: 45000000 -24.331 50.3166 -28.0763 50.3166 0.885734 78.2604 -28.0763 78.2604 -15.7976 GPRESSAVG: 45000000 -20.5287 52.3548 -26.8025 50.448 -1.35512 79.5492 -29.4574 75.6913 -18.4494 TIMING: 45000000 CPU: 34465.2, 0.00837718/step Wall: 34465.2, 0.00837718/step, 11.635 hours remaining, 3845.535156 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: 45000000 1888.6331 10216.2580 6844.9777 87.0113 -67735.3626 -699.8119 0.0000 0.0000 21793.5544 -27604.7400 307.9757 -49398.2944 -27425.9384 308.8526 -88.2520 -75.9958 311443.1730 -13.0810 -13.4444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000000 WRITING VELOCITIES TO RESTART FILE AT STEP 45000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34470.1 LDB: ============== END OF LOAD BALANCING =============== 34470.1 LDB: =============== DONE WITH MIGRATION ================ 34470.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34470.4 LDB: Largest compute 952 load 0.037513 is 12.6% of average load 0.296758 LDB: Average compute 0.010197 is 3.4% of average load 0.296758 LDB: TIME 34470.4 LOAD: AVG 0.296758 MAX 0.317232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34470.4 LOAD: AVG 0.296758 MAX 0.317232 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34470.4 LOAD: AVG 0.296758 MAX 0.312441 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34470.4 LDB: =============== DONE WITH MIGRATION ================ 34470.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45000500 -921.76 125.813 565.15 125.813 -578.755 -202.143 565.15 -202.143 -268.889 GPRESSURE: 45000500 -871.913 183.43 601.975 208.089 -611.762 -140.643 488.791 -199.937 -283.31 PRESSAVG: 45000500 68.9235 43.9953 33.0081 43.9953 -45.9757 -3.91545 33.0081 -3.91545 4.96966 GPRESSAVG: 45000500 67.8198 44.7337 33.8948 44.83 -47.4269 -2.84803 33.3987 -1.16101 5.38371 TIMING: 45000500 CPU: 34469.5, 0.00857166/step Wall: 34469.5, 0.00857166/step, 11.9039 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45000500 1789.0101 10265.1116 6846.5183 77.4982 -67860.6344 -806.4482 0.0000 0.0000 21706.3086 -27982.6358 306.7428 -49688.9444 -27806.5126 308.7541 -589.8013 -588.9953 310103.4967 9.3058 8.5922 PRESSURE: 45001000 27.6022 -293.315 -462.388 -293.315 -344.876 -318.098 -462.388 -318.098 -7.13874 GPRESSURE: 45001000 105.799 -212.324 -297.421 -435.863 -393.704 -410.375 -200.574 -302.474 -56.4592 PRESSAVG: 45001000 37.3761 6.48577 30.7845 6.48577 -62.026 23.2688 30.7845 23.2688 -14.1924 GPRESSAVG: 45001000 37.9909 3.95769 29.4265 8.18357 -62.9265 22.677 32.4377 21.4387 -13.7467 TIMING: 45001000 CPU: 34473.7, 0.00839637/step Wall: 34473.7, 0.00839636/step, 11.6593 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45001000 1857.5042 10298.3521 6810.2269 87.3560 -67925.1162 -697.4026 0.0000 0.0000 21903.9760 -27665.1037 309.5361 -49569.0796 -27490.9799 307.3231 -108.1375 -114.7883 310398.4390 -12.9474 -12.8941 PRESSURE: 45001500 -138.855 16.1772 -98.1375 16.1772 -155.655 -127.278 -98.1375 -127.278 -21.3469 GPRESSURE: 45001500 -150.042 38.1222 -210.894 148.659 -82.6038 -198.537 -149.635 -135.236 13.3421 PRESSAVG: 45001500 7.13781 41.2988 -33.3388 41.2988 -51.7082 -28.1249 -33.3388 -28.1249 -1.97601 GPRESSAVG: 45001500 7.38072 42.6124 -33.5236 40.2736 -51.883 -29.6077 -33.4923 -25.7356 -2.43886 TIMING: 45001500 CPU: 34478, 0.00847533/step Wall: 34478, 0.00847533/step, 11.7678 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45001500 1855.5714 10285.2303 6891.3796 93.8079 -67927.0295 -600.6071 0.0000 0.0000 21982.1676 -27419.4798 310.6411 -49401.6474 -27248.1956 309.3891 -105.2857 -73.1012 311970.5335 -15.5155 -15.6470 LDB: ============= START OF LOAD BALANCING ============== 34483.6 LDB: ============== END OF LOAD BALANCING =============== 34483.6 LDB: =============== DONE WITH MIGRATION ================ 34483.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34483.9 LDB: Largest compute 952 load 0.042367 is 14.3% of average load 0.297210 LDB: Average compute 0.010234 is 3.4% of average load 0.297210 LDB: TIME 34483.9 LOAD: AVG 0.29721 MAX 0.320603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34483.9 LOAD: AVG 0.29721 MAX 0.320603 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34483.9 LOAD: AVG 0.29721 MAX 0.313245 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34483.9 LDB: =============== DONE WITH MIGRATION ================ 34483.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45002000 435.442 -154.369 178.895 -154.369 894.658 168.941 178.895 168.941 794.083 GPRESSURE: 45002000 419.869 -342.663 23.9262 -27.0596 921.415 77.6123 253.32 189.95 777.455 PRESSAVG: 45002000 56.9569 23.2818 -28.7344 23.2818 -51.7426 -48.2919 -28.7344 -48.2919 23.9262 GPRESSAVG: 45002000 55.8564 21.7103 -28.5203 24.124 -50.0485 -46.4273 -30.0921 -47.3819 22.4336 TIMING: 45002000 CPU: 34482.2, 0.00850191/step Wall: 34482.2, 0.00850191/step, 11.8035 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45002000 1803.3282 10329.1364 6914.4665 86.6749 -68092.4816 -378.3773 0.0000 0.0000 22273.0723 -27064.1806 314.7520 -49337.2530 -26887.9142 310.6131 708.0613 706.2461 309586.4711 9.7135 9.4138 PRESSURE: 45002500 -217.342 240.639 67.8867 240.639 -320.585 107.828 67.8867 107.828 -124.183 GPRESSURE: 45002500 -145.752 374.078 26.3727 110.494 -398.941 36.149 17.3011 -101.72 -108.792 PRESSAVG: 45002500 -11.8795 36.3574 -15.6046 36.3574 8.69078 -10.1214 -15.6046 -10.1214 13.0391 GPRESSAVG: 45002500 -10.8123 35.0702 -15.288 37.1028 7.8405 -10.9467 -15.2005 -12.3889 14.9547 TIMING: 45002500 CPU: 34486.4, 0.00842681/step Wall: 34486.4, 0.00842681/step, 11.6981 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45002500 1874.3847 10366.3449 6862.6869 81.3752 -67873.9293 -646.9300 0.0000 0.0000 22056.9677 -27279.0999 311.6981 -49336.0676 -27096.2798 310.9516 -220.7030 -217.8283 309481.8168 3.2835 3.9943 PRESSURE: 45003000 -449.634 462.104 -93.9118 462.104 320.506 293.605 -93.9118 293.605 732.22 GPRESSURE: 45003000 -305.052 382.955 -258.308 389.899 225.603 202.084 -113.045 327.899 799.189 PRESSAVG: 45003000 24.0445 47.6438 3.33537 47.6438 7.92367 -12.3565 3.33537 -12.3565 14.0285 GPRESSAVG: 45003000 23.989 48.1746 3.28926 47.8583 7.31327 -11.9562 2.50179 -12.7936 14.2826 TIMING: 45003000 CPU: 34490.7, 0.00847891/step Wall: 34490.7, 0.00847891/step, 11.7692 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45003000 1858.6617 10311.2913 6871.1020 67.2633 -67668.4259 -727.5863 0.0000 0.0000 21845.5908 -27442.1031 308.7111 -49287.6939 -27278.9378 309.7179 201.0307 239.9132 309397.1112 15.3322 15.1949 PRESSURE: 45003500 -120.976 117.308 171.206 117.308 -140.838 198.291 171.206 198.291 -81.3144 GPRESSURE: 45003500 11.9362 155.096 255.426 181.025 -164.458 219.035 71.6739 -26.1934 -184.733 PRESSAVG: 45003500 36.3857 27.113 -22.0173 27.113 -43.6336 -12.1717 -22.0173 -12.1717 -7.02286 GPRESSAVG: 45003500 36.244 25.9997 -20.8563 24.394 -44.9293 -12.2851 -23.3814 -12.1231 -8.77641 TIMING: 45003500 CPU: 34494.9, 0.00842815/step Wall: 34494.9, 0.00842815/step, 11.6976 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45003500 1807.9537 10135.5308 6848.9070 90.8073 -67648.1058 -819.2777 0.0000 0.0000 21982.4196 -27601.7652 310.6447 -49584.1847 -27439.9273 309.4220 -114.3759 -112.4180 310203.7526 -4.7569 -5.8206 LDB: ============= START OF LOAD BALANCING ============== 34497.1 LDB: ============== END OF LOAD BALANCING =============== 34497.1 LDB: =============== DONE WITH MIGRATION ================ 34497.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34497.5 LDB: Largest compute 952 load 0.039009 is 13.0% of average load 0.298933 LDB: Average compute 0.010260 is 3.4% of average load 0.298933 LDB: TIME 34497.5 LOAD: AVG 0.298933 MAX 0.32481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34497.5 LOAD: AVG 0.298933 MAX 0.32481 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34497.5 LOAD: AVG 0.298933 MAX 0.315187 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34497.5 LDB: =============== DONE WITH MIGRATION ================ 34497.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45004000 362.92 -258.583 294.265 -258.583 -511.403 114.862 294.265 114.862 -154.08 GPRESSURE: 45004000 300.508 -362.251 296.422 -103.121 -324.532 107.177 301.095 113.337 -228.709 PRESSAVG: 45004000 4.7188 -3.03439 -30.1194 -3.03439 -27.4216 -97.2455 -30.1194 -97.2455 35.7479 GPRESSAVG: 45004000 4.66935 -4.36943 -30.4638 -1.10073 -25.4347 -98.4824 -31.775 -98.684 34.0188 TIMING: 45004000 CPU: 34499.1, 0.00845132/step Wall: 34499.1, 0.00845132/step, 11.7286 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45004000 1895.2991 10236.4656 6889.7259 89.7960 -67819.6109 -621.5966 0.0000 0.0000 22078.5566 -27251.3643 312.0032 -49329.9209 -27077.3880 310.1851 -100.8543 -84.2444 310659.3300 4.3483 4.4178 PRESSURE: 45004500 -478.561 159.24 -260.639 159.24 -43.0974 419.018 -260.639 419.018 283.241 GPRESSURE: 45004500 -442.985 174.212 -249.373 -59.7622 -54.3142 361.118 -172.938 335.091 337.448 PRESSAVG: 45004500 33.063 13.6996 48.2407 13.6996 13.8765 -45.4527 48.2407 -45.4527 1.13435 GPRESSAVG: 45004500 33.9799 12.9538 48.5175 11.3726 13.7125 -44.0382 48.1747 -46.1762 3.8244 TIMING: 45004500 CPU: 34503.3, 0.00848242/step Wall: 34503.3, 0.00848242/step, 11.7705 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45004500 1903.8747 10339.6061 6750.1789 70.2761 -67778.1824 -624.2806 0.0000 0.0000 21921.8917 -27416.6354 309.7893 -49338.5272 -27251.3004 309.9713 -79.4724 -53.2835 311839.8429 16.0246 17.1723 WRITING COORDINATES TO DCD FILE AT STEP 45005000 WRITING COORDINATES TO RESTART FILE AT STEP 45005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45005000 -736.374 -288.173 -67.1055 -288.173 -162.232 -28.639 -67.1055 -28.639 -226.417 GPRESSURE: 45005000 -553.271 -224.643 -42.7731 -245.887 -85.708 31.7982 30.1306 -138.624 -430.082 PRESSAVG: 45005000 44.5239 40.0308 73.9098 40.0308 -3.32861 39.2815 73.9098 39.2815 6.16954 GPRESSAVG: 45005000 45.3503 40.0187 72.4626 40.4916 -3.67591 38.7203 74.3137 38.5859 6.25698 TIMING: 45005000 CPU: 34507.5, 0.00839727/step Wall: 34507.5, 0.00839727/step, 11.6512 hours remaining, 3845.535156 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: 45005000 1865.4479 10160.5171 6849.8562 80.2563 -67574.6354 -701.5377 0.0000 0.0000 22021.2164 -27298.8791 311.1929 -49320.0956 -27137.5908 309.6764 -375.0076 -356.3535 310619.8756 15.7883 15.9771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45005000 LDB: ============= START OF LOAD BALANCING ============== 34510.6 LDB: ============== END OF LOAD BALANCING =============== 34510.6 LDB: =============== DONE WITH MIGRATION ================ 34510.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34511 LDB: Largest compute 952 load 0.037210 is 12.5% of average load 0.298208 LDB: Average compute 0.010244 is 3.4% of average load 0.298208 LDB: TIME 34511 LOAD: AVG 0.298208 MAX 0.327828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34511 LOAD: AVG 0.298208 MAX 0.327828 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34511 LOAD: AVG 0.298208 MAX 0.314207 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34511 LDB: =============== DONE WITH MIGRATION ================ 34511 Info: useSync: 1 useProxySync: 0 PRESSURE: 45005500 309.322 214.845 161.151 214.845 -35.6016 -435.922 161.151 -435.922 257.103 GPRESSURE: 45005500 476.074 261.251 125.589 210.104 -10.8288 -336.364 95.0024 -330.448 140.392 PRESSAVG: 45005500 -72.3588 11.1601 39.2119 11.1601 89.4615 -20.3612 39.2119 -20.3612 1.42881 GPRESSAVG: 45005500 -72.5621 9.9798 39.0727 7.93766 90.6495 -20.2987 37.7301 -17.4501 0.278246 TIMING: 45005500 CPU: 34511.8, 0.00843781/step Wall: 34511.8, 0.00843781/step, 11.7063 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45005500 1847.9664 10274.7765 6838.3949 86.1746 -67455.8305 -686.3890 0.0000 0.0000 21688.3006 -27406.6065 306.4883 -49094.9071 -27249.4489 309.6487 176.9412 201.8790 309887.5463 6.1772 6.1219 PRESSURE: 45006000 116.408 120.006 -66.353 120.006 421.668 27.7079 -66.353 27.7079 -2.35608 GPRESSURE: 45006000 94.1136 226.989 -29.0857 65.5961 417.587 29.4667 -38.5863 -244.681 73.9239 PRESSAVG: 45006000 -10.2401 29.6999 2.02272 29.6999 5.52433 -74.4029 2.02272 -74.4029 -5.7282 GPRESSAVG: 45006000 -10.9076 29.3173 0.327274 29.495 6.24477 -73.1586 4.56828 -75.0431 -4.5901 TIMING: 45006000 CPU: 34516, 0.00842613/step Wall: 34516, 0.00842613/step, 11.6889 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45006000 1848.3234 10423.0510 6820.6166 74.0850 -67412.0358 -715.0067 0.0000 0.0000 21824.7874 -27136.1790 308.4171 -48960.9664 -26974.5564 310.2668 178.5732 195.2083 309960.9708 -3.4813 -3.0843 PRESSURE: 45006500 -1.45937 -37.1844 123.113 -37.1844 -259.725 -168.78 123.113 -168.78 59.2698 GPRESSURE: 45006500 76.5138 -196.287 -51.3519 52.6238 -225.255 -84.3509 189.82 -435.727 -69.6713 PRESSAVG: 45006500 31.9947 22.2615 -19.2411 22.2615 -37.5672 -7.78137 -19.2411 -7.78137 13.3605 GPRESSAVG: 45006500 32.0521 20.2416 -18.7165 22.308 -36.8599 -7.11223 -19.9914 -8.29541 12.2301 TIMING: 45006500 CPU: 34520.2, 0.00847476/step Wall: 34520.2, 0.00847476/step, 11.7552 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45006500 1824.9329 10451.9051 6850.1709 81.0097 -67697.5309 -675.2962 0.0000 0.0000 22083.9187 -27080.8899 312.0790 -49164.8085 -26906.6595 310.4429 -67.3049 -72.8042 311894.4356 2.5960 2.4741 LDB: ============= START OF LOAD BALANCING ============== 34524.1 LDB: ============== END OF LOAD BALANCING =============== 34524.1 LDB: =============== DONE WITH MIGRATION ================ 34524.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34524.5 LDB: Largest compute 952 load 0.041861 is 14.2% of average load 0.294972 LDB: Average compute 0.010150 is 3.4% of average load 0.294972 LDB: TIME 34524.5 LOAD: AVG 0.294972 MAX 0.325942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34524.5 LOAD: AVG 0.294972 MAX 0.325942 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34524.5 LOAD: AVG 0.294972 MAX 0.310855 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34524.5 LDB: =============== DONE WITH MIGRATION ================ 34524.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45007000 -733.384 22.9611 -52.0626 22.9611 -3.09714 -167.493 -52.0626 -167.493 285.227 GPRESSURE: 45007000 -470.346 4.76341 -103.423 -62.2615 -149.203 -5.93362 -133.06 -146.676 195.218 PRESSAVG: 45007000 19.7868 43.656 -4.0191 43.656 -30.2502 6.18971 -4.0191 6.18971 5.05672 GPRESSAVG: 45007000 19.0538 43.9994 -3.44907 41.6658 -28.3826 6.51311 -5.89415 6.18596 6.03177 TIMING: 45007000 CPU: 34524.4, 0.00839809/step Wall: 34524.4, 0.00839809/step, 11.6477 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45007000 1821.7307 10272.3152 6841.1928 84.2810 -67735.9606 -618.1936 0.0000 0.0000 21822.2369 -27512.3976 308.3810 -49334.6345 -27336.9846 310.0575 -150.4179 -141.4436 310802.9056 -1.8022 -1.0990 PRESSURE: 45007500 101.314 -134.851 -416.565 -134.851 -166.999 166.594 -416.565 166.594 526.735 GPRESSURE: 45007500 148.666 -26.8013 -345.438 -178.236 -230.045 149.246 -239.435 -133.781 608.557 PRESSAVG: 45007500 9.01012 42.7282 17.7098 42.7282 -45.7851 -59.3095 17.7098 -59.3095 -6.48857 GPRESSAVG: 45007500 10.6711 43.8375 17.1569 44.1272 -46.598 -60.6995 16.7749 -59.1311 -6.80664 TIMING: 45007500 CPU: 34528.6, 0.00843595/step Wall: 34528.6, 0.00843595/step, 11.699 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45007500 1876.5663 10418.8159 6872.6454 80.6663 -67981.1969 -499.4077 0.0000 0.0000 21872.2524 -27359.6582 309.0878 -49231.9106 -27187.6226 308.5667 153.6834 175.7261 311392.5574 -14.4212 -14.2445 PRESSURE: 45008000 109.438 -441.972 57.834 -441.972 71.1674 272.71 57.834 272.71 208.684 GPRESSURE: 45008000 203.72 -119.581 -2.85125 -173.278 -15.9131 206.445 38.1472 240.902 174.38 PRESSAVG: 45008000 20.3973 44.492 -16.3154 44.492 -29.0369 26.5738 -16.3154 26.5738 3.67757 GPRESSAVG: 45008000 21.3337 44.0456 -17.3442 43.4696 -29.1233 28.6853 -17.0917 29.3365 3.65411 TIMING: 45008000 CPU: 34532.8, 0.00839175/step Wall: 34532.8, 0.00839175/step, 11.6366 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45008000 1839.4962 10394.9848 6802.7770 80.2929 -67804.6728 -559.9289 0.0000 0.0000 21929.3670 -27317.6839 309.8950 -49247.0509 -27148.1749 309.7726 129.7633 120.7289 310698.8591 -1.6540 -1.3785 LDB: ============= START OF LOAD BALANCING ============== 34537.6 LDB: ============== END OF LOAD BALANCING =============== 34537.6 LDB: =============== DONE WITH MIGRATION ================ 34537.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34537.9 LDB: Largest compute 952 load 0.038137 is 12.9% of average load 0.296683 LDB: Average compute 0.010177 is 3.4% of average load 0.296683 LDB: TIME 34537.9 LOAD: AVG 0.296683 MAX 0.317475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34537.9 LOAD: AVG 0.296683 MAX 0.317475 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34537.9 LOAD: AVG 0.296683 MAX 0.312863 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34537.9 LDB: =============== DONE WITH MIGRATION ================ 34537.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45008500 568.86 -147.499 -231.822 -147.499 248.473 -171.899 -231.822 -171.899 -49.8808 GPRESSURE: 45008500 441.188 -220.194 -371.275 -84.7438 430.229 -73.4556 -106.791 48.7737 -18.4027 PRESSAVG: 45008500 87.2254 10.092 12.6612 10.092 -37.096 -15.7561 12.6612 -15.7561 -22.37 GPRESSAVG: 45008500 86.5282 11.6243 12.3928 9.99018 -38.2723 -14.8716 12.2797 -16.2529 -22.4082 TIMING: 45008500 CPU: 34537.1, 0.00844896/step Wall: 34537.1, 0.00844896/step, 11.7147 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45008500 1829.8793 10234.9505 6859.6122 82.4780 -67583.4585 -571.5012 0.0000 0.0000 22029.4578 -27118.5820 311.3094 -49148.0397 -26943.8785 310.3777 255.8174 284.3379 311397.1860 9.2531 8.6159 PRESSURE: 45009000 -437.976 -14.6627 -237.305 -14.6627 -380.497 148.594 -237.305 148.594 130.569 GPRESSURE: 45009000 -366.16 -49.3536 -175.393 79.6734 -361.064 170.794 -221.646 231.981 126.066 PRESSAVG: 45009000 111.631 74.0573 17.847 74.0573 -76.9935 67.2489 17.847 67.2489 -10.1033 GPRESSAVG: 45009000 112.029 74.3779 19.128 72.9164 -76.7573 67.5204 19.6633 67.1087 -11.771 TIMING: 45009000 CPU: 34541.2, 0.0083843/step Wall: 34541.2, 0.0083843/step, 11.6239 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45009000 1871.2317 10401.8259 6858.1949 78.6354 -67615.0500 -771.1658 0.0000 0.0000 21860.4958 -27315.8321 308.9217 -49176.3279 -27133.4563 309.9214 -229.3012 -200.3859 311650.8819 8.1781 7.8337 PRESSURE: 45009500 544.944 -597.443 -260.682 -597.443 309.468 98.3264 -260.682 98.3264 170.41 GPRESSURE: 45009500 577.718 -403.54 -165.602 -276.271 298.067 72.8443 -243.223 10.4027 198.775 PRESSAVG: 45009500 -29.0351 7.93124 54.7054 7.93124 19.8367 22.6227 54.7054 22.6227 -14.9507 GPRESSAVG: 45009500 -32.1456 8.70571 55.2383 9.44665 20.2799 20.9788 52.9812 23.1543 -14.993 TIMING: 45009500 CPU: 34545.4, 0.00839633/step Wall: 34545.4, 0.00839633/step, 11.6394 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45009500 1840.5691 10350.5481 6795.3365 87.5300 -67627.2818 -675.9483 0.0000 0.0000 21858.8666 -27370.3797 308.8987 -49229.2464 -27199.6572 309.4750 341.6074 358.1866 310562.7704 -8.0497 -8.9529 LDB: ============= START OF LOAD BALANCING ============== 34551 LDB: ============== END OF LOAD BALANCING =============== 34551 LDB: =============== DONE WITH MIGRATION ================ 34551 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34551.4 LDB: Largest compute 952 load 0.041003 is 13.8% of average load 0.297334 LDB: Average compute 0.010189 is 3.4% of average load 0.297334 LDB: TIME 34551.4 LOAD: AVG 0.297334 MAX 0.318854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34551.4 LOAD: AVG 0.297334 MAX 0.318854 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34551.4 LOAD: AVG 0.297334 MAX 0.313364 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34551.4 LDB: =============== DONE WITH MIGRATION ================ 34551.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45010000 WRITING COORDINATES TO RESTART FILE AT STEP 45010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45010000 64.581 -260.506 -241.189 -260.506 92.0191 107.325 -241.189 107.325 437.414 GPRESSURE: 45010000 61.4314 -124.492 -188.623 -259.858 114.464 171.936 -403.266 40.6598 483.642 PRESSAVG: 45010000 -9.95744 20.8481 29.8327 20.8481 64.0899 41.0762 29.8327 41.0762 -24.6899 GPRESSAVG: 45010000 -9.49242 23.5493 27.9866 17.5043 66.6086 42.5927 29.6214 42.6147 -25.906 TIMING: 45010000 CPU: 34549.7, 0.00849987/step Wall: 34549.7, 0.00849987/step, 11.7818 hours remaining, 3845.535156 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: 45010000 1815.4907 10268.3300 6887.0714 83.1878 -68073.0567 -479.0620 0.0000 0.0000 21932.8844 -27565.1543 309.9447 -49498.0387 -27384.0100 308.9775 198.0048 219.8456 311593.2755 9.8142 10.4034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45010000 PRESSURE: 45010500 150.381 387.571 -20.7741 387.571 -271.906 32.7425 -20.7741 32.7425 135.532 GPRESSURE: 45010500 281.796 331.732 99.0122 264.698 -180.778 25.8187 -128.884 256.475 30.614 PRESSAVG: 45010500 -1.93268 4.29674 -2.8614 4.29674 -10.9518 -26.6744 -2.8614 -26.6744 -4.80267 GPRESSAVG: 45010500 -0.16948 4.99205 -2.92793 3.04151 -11.942 -27.6201 -3.17647 -23.3392 -3.38027 TIMING: 45010500 CPU: 34553.9, 0.00843179/step Wall: 34553.9, 0.00843179/step, 11.6862 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45010500 1855.2890 10333.8924 6891.8675 80.2466 -68089.2479 -361.4954 0.0000 0.0000 22130.8661 -27158.5817 312.7424 -49289.4478 -26994.1259 308.9645 4.6686 43.8773 311299.0698 -5.8957 -5.1639 PRESSURE: 45011000 436.061 61.5847 87.313 61.5847 -491.078 -31.1545 87.313 -31.1545 396.285 GPRESSURE: 45011000 548.174 51.5695 -161.664 224.268 -394.573 -62.3127 89.201 -32.5563 172.496 PRESSAVG: 45011000 -26.3858 13.16 1.50967 13.16 -64.1891 49.9943 1.50967 49.9943 12.7171 GPRESSAVG: 45011000 -25.786 12.7769 -1.16866 14.2305 -63.3208 50.8489 1.84989 49.3911 11.6348 TIMING: 45011000 CPU: 34558.1, 0.00843017/step Wall: 34558.1, 0.00843017/step, 11.6828 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45011000 1810.2203 10404.2492 6858.5313 89.7515 -67836.4845 -656.3540 0.0000 0.0000 21947.4087 -27382.6775 310.1499 -49330.0862 -27214.3214 310.4273 113.7562 108.6990 310168.5813 -25.9526 -25.8240 PRESSURE: 45011500 -311.884 42.2197 -67.2062 42.2197 65.0031 -66.7772 -67.2062 -66.7772 120.044 GPRESSURE: 45011500 -196.735 5.21979 -114.938 2.80638 30.1944 -41.4359 -28.8745 15.5743 176.288 PRESSAVG: 45011500 75.247 40.7185 -60.3075 40.7185 -23.2288 0.860407 -60.3075 0.860407 28.011 GPRESSAVG: 45011500 76.0828 41.3828 -59.9776 40.3891 -22.8462 2.9906 -59.1369 -1.13291 27.921 TIMING: 45011500 CPU: 34562.3, 0.00844088/step Wall: 34562.3, 0.00844088/step, 11.6965 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45011500 1861.8866 10284.9163 6835.6759 74.5891 -67974.4481 -539.0975 0.0000 0.0000 21983.0433 -27473.4342 310.6535 -49456.4776 -27293.8360 309.9685 -42.2789 3.2493 309688.6469 26.6764 27.0526 LDB: ============= START OF LOAD BALANCING ============== 34564.6 LDB: ============== END OF LOAD BALANCING =============== 34564.6 LDB: =============== DONE WITH MIGRATION ================ 34564.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34564.9 LDB: Largest compute 952 load 0.042125 is 14.2% of average load 0.297206 LDB: Average compute 0.010203 is 3.4% of average load 0.297206 LDB: TIME 34564.9 LOAD: AVG 0.297206 MAX 0.326566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34564.9 LOAD: AVG 0.297206 MAX 0.326566 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34564.9 LOAD: AVG 0.297206 MAX 0.313305 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34564.9 LDB: =============== DONE WITH MIGRATION ================ 34564.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45012000 402.163 220.856 164.927 220.856 657.452 14.7397 164.927 14.7397 -542.125 GPRESSURE: 45012000 533.1 320.21 366.139 124.128 577.628 -3.4908 261.156 -201.586 -466.581 PRESSAVG: 45012000 16.9412 8.82939 13.9457 8.82939 -16.6293 46.8467 13.9457 46.8467 -31.0341 GPRESSAVG: 45012000 16.5944 8.765 14.174 8.56613 -17.0378 47.7485 13.6121 47.5839 -31.2456 TIMING: 45012000 CPU: 34566.6, 0.00843787/step Wall: 34566.6, 0.00843787/step, 11.6911 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45012000 1891.1809 10271.8376 6976.0096 76.5946 -68013.8839 -514.5710 0.0000 0.0000 22014.9631 -27297.8692 311.1046 -49312.8323 -27122.0315 310.3847 172.4968 214.7154 309967.7955 -10.2407 -10.5630 PRESSURE: 45012500 -114.608 115.492 273.46 115.492 59.8395 216.247 273.46 216.247 209.299 GPRESSURE: 45012500 -89.4038 65.6964 301.104 -36.8772 189.878 237.641 267.469 290.094 162.328 PRESSAVG: 45012500 -49.3713 56.3886 11.02 56.3886 10.3194 29.3798 11.02 29.3798 21.7323 GPRESSAVG: 45012500 -49.0984 55.7209 12.1768 54.5019 11.1187 28.5751 10.0838 30.5275 21.4552 TIMING: 45012500 CPU: 34570.7, 0.00835281/step Wall: 34570.7, 0.00835281/step, 11.5721 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45012500 1839.8741 10287.8878 6897.5290 77.6715 -67623.2371 -650.0204 0.0000 0.0000 21920.4771 -27249.8181 309.7693 -49170.2951 -27075.5641 310.4350 51.5100 87.6009 310627.1813 -5.7732 -5.5082 PRESSURE: 45013000 -311.132 -134.089 -284.067 -134.089 -329.442 -183.233 -284.067 -183.233 37.6904 GPRESSURE: 45013000 -311.866 -1.09587 -294.68 -198.311 -298.516 -61.3197 -152.498 -59.7383 7.47838 PRESSAVG: 45013000 -43.6502 31.0301 -4.77604 31.0301 85.8716 -0.305782 -4.77604 -0.305782 4.68307 GPRESSAVG: 45013000 -45.3055 33.203 -3.86545 31.0409 84.0263 -0.013788 -2.84677 2.00629 6.27866 TIMING: 45013000 CPU: 34574.9, 0.00839025/step Wall: 34574.9, 0.00839025/step, 11.6228 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45013000 1907.5119 10380.3398 6873.0358 84.7816 -67590.5711 -641.1953 0.0000 0.0000 21991.0437 -26995.0535 310.7665 -48986.0972 -26823.3129 310.4456 -200.9611 -200.9681 310913.7176 15.6348 14.9998 LDB: ============= START OF LOAD BALANCING ============== 34578 LDB: ============== END OF LOAD BALANCING =============== 34578 LDB: =============== DONE WITH MIGRATION ================ 34578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34578.3 LDB: Largest compute 144 load 0.038684 is 13.0% of average load 0.296546 LDB: Average compute 0.010187 is 3.4% of average load 0.296546 LDB: TIME 34578.3 LOAD: AVG 0.296546 MAX 0.315555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34578.3 LOAD: AVG 0.296546 MAX 0.315555 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34578.3 LOAD: AVG 0.296546 MAX 0.312638 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34578.3 LDB: =============== DONE WITH MIGRATION ================ 34578.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45013500 97.545 -60.7943 155.191 -60.7943 -409.805 389.862 155.191 389.862 613.647 GPRESSURE: 45013500 45.8306 59.983 -57.9197 -25.5116 -324.317 419.043 44.689 362.988 688.133 PRESSAVG: 45013500 23.2624 59.0292 -22.8781 59.0292 -6.34023 -37.8103 -22.8781 -37.8103 -7.71379 GPRESSAVG: 45013500 25.1305 59.4354 -24.0107 58.5488 -6.33152 -38.5038 -23.3721 -37.0217 -8.97286 TIMING: 45013500 CPU: 34579.1, 0.00840352/step Wall: 34579.1, 0.00840351/step, 11.64 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45013500 1860.8805 10336.2582 6875.1317 75.1637 -67485.5216 -763.0436 0.0000 0.0000 22034.7445 -27066.3865 311.3841 -49101.1310 -26898.6369 311.6992 100.4622 136.5489 313412.2424 3.0694 3.2754 PRESSURE: 45014000 -112.278 -147.44 85.3004 -147.44 46.3607 -301.686 85.3004 -301.686 493.662 GPRESSURE: 45014000 -101.164 -154.468 -27.9028 -206.359 99.2571 -278.723 52.063 -315.14 460.334 PRESSAVG: 45014000 -3.94112 -6.82084 15.0916 -6.82084 -0.295071 31.4651 15.0916 31.4651 -29.5358 GPRESSAVG: 45014000 -6.21388 -7.93872 14.9265 -6.61805 0.588233 31.4471 14.5384 30.5363 -26.6285 TIMING: 45014000 CPU: 34583.3, 0.00837148/step Wall: 34583.3, 0.00837148/step, 11.5945 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45014000 1842.6331 10247.7449 6841.3547 82.1015 -67784.3217 -531.7732 0.0000 0.0000 21997.9958 -27304.2648 310.8648 -49302.2607 -27131.1016 309.9179 142.5816 152.8093 312256.1297 -11.2573 -10.7514 PRESSURE: 45014500 -213.458 384.892 -160.908 384.892 555.226 70.2633 -160.908 70.2633 168.39 GPRESSURE: 45014500 -201.768 415.493 4.6248 315.545 482.071 270.163 -292.893 2.56124 290.774 PRESSAVG: 45014500 -58.6117 5.48025 33.2785 5.48025 75.618 37.8589 33.2785 37.8589 -9.23487 GPRESSAVG: 45014500 -55.9156 6.26664 33.8186 5.65998 74.9363 37.4836 33.1608 37.7967 -10.5507 TIMING: 45014500 CPU: 34587.5, 0.0083582/step Wall: 34587.5, 0.0083582/step, 11.5749 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45014500 1901.0158 10263.5632 6825.5328 77.1696 -67540.4943 -537.0120 0.0000 0.0000 21942.3133 -27067.9116 310.0779 -49010.2249 -26899.0193 309.7749 170.0528 190.3588 311705.7955 2.5905 2.8233 LDB: ============= START OF LOAD BALANCING ============== 34591.4 LDB: ============== END OF LOAD BALANCING =============== 34591.4 LDB: =============== DONE WITH MIGRATION ================ 34591.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34591.8 LDB: Largest compute 952 load 0.040324 is 13.5% of average load 0.297779 LDB: Average compute 0.010195 is 3.4% of average load 0.297779 LDB: TIME 34591.8 LOAD: AVG 0.297779 MAX 0.325076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34591.8 LOAD: AVG 0.297779 MAX 0.325076 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34591.8 LOAD: AVG 0.297779 MAX 0.314039 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34591.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34591.8 WRITING COORDINATES TO DCD FILE AT STEP 45015000 WRITING COORDINATES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45015000 -219.524 -54.6264 -132.289 -54.6264 338.269 -519.997 -132.289 -519.997 134.547 GPRESSURE: 45015000 -124.012 14.6098 -213.511 39.1317 285.573 -391.298 -72.9198 -353.214 85.4968 PRESSAVG: 45015000 19.7112 44.2256 20.4552 44.2256 -23.9048 -20.9179 20.4552 -20.9179 -18.058 GPRESSAVG: 45015000 18.8792 43.8806 21.0767 44.2655 -24.8093 -19.5415 19.7998 -21.0906 -17.8172 TIMING: 45015000 CPU: 34591.7, 0.00848917/step Wall: 34591.7, 0.00848917/step, 11.7551 hours remaining, 3845.535156 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: 45015000 1888.9710 10372.2566 6885.4996 94.6565 -67617.1648 -706.2197 0.0000 0.0000 21975.1957 -27106.8053 310.5426 -49082.0010 -26937.0565 310.8023 84.4308 82.3526 311673.2110 -7.4172 -7.9158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45015000 PRESSURE: 45015500 -211.311 -502.826 -105.53 -502.826 -545.247 -21.4929 -105.53 -21.4929 -34.1008 GPRESSURE: 45015500 -285.344 -366.265 -6.59418 -337.678 -432.734 -57.6155 70.5559 -120.359 -48.2482 PRESSAVG: 45015500 19.2441 29.8471 -34.5018 29.8471 -8.83524 45.8913 -34.5018 45.8913 -32.6476 GPRESSAVG: 45015500 17.5749 29.0807 -33.3389 27.3826 -10.1693 42.7865 -33.9341 48.3663 -34.5311 TIMING: 45015500 CPU: 34596, 0.00847768/step Wall: 34596, 0.00847768/step, 11.7381 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45015500 1941.5469 10365.3013 6863.6908 88.7965 -67787.9235 -590.1076 0.0000 0.0000 22071.0659 -27047.6298 311.8974 -49118.6957 -26884.6454 310.9789 -263.5530 -255.4420 311353.0086 -7.4129 -9.0418 PRESSURE: 45016000 222.716 -156.732 -52.4955 -156.732 80.4178 -34.2707 -52.4955 -34.2707 -22.2766 GPRESSURE: 45016000 272.303 47.5557 -40.2353 -62.3168 2.77808 123.289 -66.6236 71.6477 62.0867 PRESSAVG: 45016000 -51.7624 -19.6803 -60.3693 -19.6803 13.8754 8.84487 -60.3693 8.84487 -39.1392 GPRESSAVG: 45016000 -53.6323 -21.1844 -61.273 -20.2723 12.466 11.1103 -57.8378 8.46478 -37.6933 TIMING: 45016000 CPU: 34600.2, 0.00841525/step Wall: 34600.2, 0.00841525/step, 11.6504 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45016000 1879.3867 10412.6773 6863.3672 82.7850 -67695.1571 -610.8947 0.0000 0.0000 21939.0054 -27128.8303 310.0312 -49067.8357 -26962.3049 310.6061 93.6190 112.3892 312083.5825 -25.6754 -26.2865 LDB: ============= START OF LOAD BALANCING ============== 34605 LDB: ============== END OF LOAD BALANCING =============== 34605 LDB: =============== DONE WITH MIGRATION ================ 34605 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34605.3 LDB: Largest compute 952 load 0.040427 is 13.6% of average load 0.296624 LDB: Average compute 0.010194 is 3.4% of average load 0.296624 LDB: TIME 34605.3 LOAD: AVG 0.296624 MAX 0.328569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34605.3 LOAD: AVG 0.296624 MAX 0.328569 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34605.3 LOAD: AVG 0.296624 MAX 0.312812 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34605.3 LDB: =============== DONE WITH MIGRATION ================ 34605.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45016500 -134.582 17.3641 281.715 17.3641 164.549 290.28 281.715 290.28 906.838 GPRESSURE: 45016500 -158.604 57.6517 186.248 -187.157 225.193 360.242 82.9493 307.457 908.525 PRESSAVG: 45016500 -20.3458 -31.0193 -61.6334 -31.0193 -47.2443 79.4888 -61.6334 79.4888 20.0884 GPRESSAVG: 45016500 -19.2517 -30.6437 -60.4527 -32.2976 -46.9866 77.7481 -63.6138 79.38 18.8599 TIMING: 45016500 CPU: 34604.4, 0.00848385/step Wall: 34604.4, 0.00848385/step, 11.7442 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45016500 1828.8340 10302.9876 6957.3596 84.0562 -68080.6692 -485.5685 0.0000 0.0000 21953.7914 -27439.2089 310.2401 -49393.0003 -27266.5592 309.8151 312.2680 325.0377 310663.0995 -15.8339 -15.7928 PRESSURE: 45017000 260.818 142.335 -131.297 142.335 536.8 -298.481 -131.297 -298.481 111.615 GPRESSURE: 45017000 182.459 49.3239 -211.526 122.826 500.18 -258.34 -27.5817 -208.12 188.754 PRESSAVG: 45017000 -64.3231 18.7978 -3.57505 18.7978 59.675 46.6425 -3.57505 46.6425 -8.35386 GPRESSAVG: 45017000 -62.5252 18.4442 -3.06309 15.5881 60.7378 47.923 0.103708 47.9914 -7.84136 TIMING: 45017000 CPU: 34608.6, 0.00841876/step Wall: 34608.6, 0.00841876/step, 11.653 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45017000 1888.7685 10362.7580 6833.7087 90.5209 -67608.3346 -560.3252 0.0000 0.0000 21952.4789 -27040.4247 310.2216 -48992.9037 -26868.3482 310.0462 303.0778 290.4644 311939.8742 -4.3340 -3.2096 PRESSURE: 45017500 475.548 -231.881 55.7246 -231.881 140.69 -18.1128 55.7246 -18.1128 131.449 GPRESSURE: 45017500 397.33 -142.471 156.14 -200.857 137.644 -48.2678 127.496 -50.486 272.765 PRESSAVG: 45017500 -48.5512 -15.9638 -46.9078 -15.9638 10.225 75.5474 -46.9078 75.5474 -6.27743 GPRESSAVG: 45017500 -49.8905 -13.0525 -45.5431 -15.5764 11.4189 74.0958 -49.2655 72.4863 -6.66317 TIMING: 45017500 CPU: 34612.9, 0.00849938/step Wall: 34612.9, 0.00849938/step, 11.7634 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45017500 1866.2135 10294.8716 6878.1407 91.9070 -67752.7300 -600.1385 0.0000 0.0000 22032.7443 -27188.9912 311.3558 -49221.7356 -27011.7552 311.1792 249.2286 269.2463 311100.9914 -14.8679 -15.0449 LDB: ============= START OF LOAD BALANCING ============== 34618.5 LDB: ============== END OF LOAD BALANCING =============== 34618.5 LDB: =============== DONE WITH MIGRATION ================ 34618.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34618.8 LDB: Largest compute 952 load 0.042189 is 14.2% of average load 0.297343 LDB: Average compute 0.010190 is 3.4% of average load 0.297343 LDB: TIME 34618.8 LOAD: AVG 0.297343 MAX 0.318913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34618.8 LOAD: AVG 0.297343 MAX 0.318913 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34618.8 LOAD: AVG 0.297343 MAX 0.313595 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34618.8 LDB: =============== DONE WITH MIGRATION ================ 34618.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45018000 -93.2967 -472.502 129.277 -472.502 -309.363 48.0814 129.277 48.0814 -337.927 GPRESSURE: 45018000 -196.017 -143.709 46.6966 -326.374 -313.123 -21.8366 320.946 -16.0346 -91.0906 PRESSAVG: 45018000 18.5784 8.12849 -14.0142 8.12849 29.25 -20.8094 -14.0142 -20.8094 26.238 GPRESSAVG: 45018000 18.6908 7.69008 -14.2898 9.3075 30.2714 -22.3685 -12.2065 -21.3896 26.9618 TIMING: 45018000 CPU: 34617.1, 0.00843915/step Wall: 34617.1, 0.00843915/step, 11.6788 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45018000 1873.1409 10482.9682 6860.6873 80.1306 -67858.7610 -603.5419 0.0000 0.0000 22027.3387 -27138.0372 311.2794 -49165.3760 -26977.4109 311.0238 -246.8622 -200.0769 310992.7595 24.6888 25.3080 PRESSURE: 45018500 237.631 94.5139 283.045 94.5139 -559.486 509.959 283.045 509.959 -130.184 GPRESSURE: 45018500 72.6464 217.156 184.109 91.8259 -403.282 541.233 464.149 377.396 -36.9539 PRESSAVG: 45018500 90.3401 -47.4312 -10.2082 -47.4312 -39.0961 -35.2132 -10.2082 -35.2132 2.52167 GPRESSAVG: 45018500 91.2715 -46.4955 -9.93775 -48.2699 -40.6667 -35.3169 -11.4005 -34.5117 0.964956 TIMING: 45018500 CPU: 34621.3, 0.00835449/step Wall: 34621.3, 0.00835449/step, 11.5605 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45018500 1899.9703 10291.5394 6908.8543 76.4295 -68005.7143 -465.5972 0.0000 0.0000 21913.6367 -27380.8812 309.6727 -49294.5180 -27212.2298 310.2100 -150.6795 -122.5298 309697.2932 17.9219 17.1899 PRESSURE: 45019000 -348.272 148.825 -273.475 148.825 -837.668 143.433 -273.475 143.433 103.298 GPRESSURE: 45019000 -347.138 423.535 -470.959 7.89667 -748.296 145.931 -173.854 130.406 115.717 PRESSAVG: 45019000 37.5113 61.9679 -16.9736 61.9679 -64.9938 -6.60971 -16.9736 -6.60971 11.2777 GPRESSAVG: 45019000 38.2819 59.8659 -16.6476 59.6554 -65.8306 -6.02947 -14.6478 -6.1648 10.4215 TIMING: 45019000 CPU: 34625.5, 0.00838012/step Wall: 34625.5, 0.00838012/step, 11.5948 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45019000 1874.5118 10311.2599 6889.8330 76.8205 -67708.2231 -702.0680 0.0000 0.0000 22065.4910 -27192.3749 311.8186 -49257.8659 -27021.4783 309.2066 -360.8808 -326.5724 310768.2310 -5.4016 -5.7091 PRESSURE: 45019500 -289.843 20.1227 75.716 20.1227 -181.978 22.8516 75.716 22.8516 -48.3774 GPRESSURE: 45019500 -263.056 -112.533 177.342 159.912 -290.748 9.74126 130.02 -26.0324 176.788 PRESSAVG: 45019500 10.0934 53.5117 -14.8404 53.5117 -18.4012 -27.1961 -14.8404 -27.1961 -11.9228 GPRESSAVG: 45019500 11.1693 52.3053 -13.2044 53.1778 -18.2849 -27.8941 -14.1536 -26.7666 -10.0387 TIMING: 45019500 CPU: 34629.7, 0.00837869/step Wall: 34629.7, 0.00837869/step, 11.5917 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45019500 1887.6193 10397.2184 6843.2337 89.9648 -67619.0682 -547.6243 0.0000 0.0000 21772.2764 -27176.3798 307.6750 -48948.6561 -27006.6269 310.2655 -173.3995 -125.6721 311348.0273 -6.7435 -5.7181 LDB: ============= START OF LOAD BALANCING ============== 34631.9 LDB: ============== END OF LOAD BALANCING =============== 34631.9 LDB: =============== DONE WITH MIGRATION ================ 34631.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34632.2 LDB: Largest compute 952 load 0.040442 is 13.6% of average load 0.297423 LDB: Average compute 0.010201 is 3.4% of average load 0.297423 LDB: TIME 34632.2 LOAD: AVG 0.297423 MAX 0.317255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34632.3 LOAD: AVG 0.297423 MAX 0.317255 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34632.3 LOAD: AVG 0.297423 MAX 0.313092 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34632.3 LDB: =============== DONE WITH MIGRATION ================ 34632.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45020000 WRITING COORDINATES TO RESTART FILE AT STEP 45020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45020000 -389.715 8.86624 30.1614 8.86624 107.889 154.16 30.1614 154.16 -290.896 GPRESSURE: 45020000 -236.289 -149.997 43.9026 -2.11913 -87.7022 -27.3113 245.725 147.935 -187.311 PRESSAVG: 45020000 -2.50252 23.3439 -2.54243 23.3439 -0.322212 32.0546 -2.54243 32.0546 23.782 GPRESSAVG: 45020000 -3.76321 24.906 -2.48632 22.1464 -0.446719 31.9744 -5.07978 30.126 24.0675 TIMING: 45020000 CPU: 34633.9, 0.0084329/step Wall: 34633.9, 0.00843291/step, 11.6655 hours remaining, 3845.535156 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: 45020000 1850.8914 10274.0397 6850.0177 80.6359 -67642.2395 -722.8617 0.0000 0.0000 22001.4106 -27308.1059 310.9130 -49309.5165 -27142.0015 310.1744 -190.9070 -170.4341 311343.0741 6.9858 6.6192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45020000 PRESSURE: 45020500 -38.6524 -50.1229 148.345 -50.1229 -418.11 227.123 148.345 227.123 -492.972 GPRESSURE: 45020500 -127.125 -166.868 193.484 -307.472 -270.763 118.69 -47.6248 242.498 -458.117 PRESSAVG: 45020500 -16.5107 1.5887 8.90688 1.5887 33.3719 -31.1189 8.90688 -31.1189 -13.3036 GPRESSAVG: 45020500 -19.5669 1.5689 9.04471 2.47898 33.9238 -30.4363 10.8288 -28.522 -12.6742 TIMING: 45020500 CPU: 34638.1, 0.00841781/step Wall: 34638.1, 0.00841781/step, 11.6435 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45020500 1873.6389 10330.5232 6799.2643 80.7891 -67723.5900 -730.0106 0.0000 0.0000 22085.6740 -27283.7111 312.1038 -49369.3851 -27115.9133 309.9925 -316.5781 -285.3350 311585.4273 1.1859 0.5609 PRESSURE: 45021000 154.901 -216.786 392.591 -216.786 -371.636 -357.11 392.591 -357.11 166.22 GPRESSURE: 45021000 47.8993 -356.091 329.792 -239.324 -191.078 -308.054 468.065 -253.047 142.442 PRESSAVG: 45021000 36.2658 36.1251 20.5891 36.1251 -9.2807 18.5689 20.5891 18.5689 -14.2342 GPRESSAVG: 45021000 36.9096 35.1726 19.7039 39.5162 -7.09576 20.3405 20.105 19.4156 -12.9573 TIMING: 45021000 CPU: 34642.3, 0.00836215/step Wall: 34642.3, 0.00836216/step, 11.5653 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45021000 1910.1500 10423.8866 6881.3060 98.3154 -67574.2697 -717.3506 0.0000 0.0000 21811.7515 -27166.2108 308.2329 -48977.9623 -26991.3068 309.9380 -16.8380 -0.2455 310921.6200 4.2503 5.6189 LDB: ============= START OF LOAD BALANCING ============== 34645.4 LDB: ============== END OF LOAD BALANCING =============== 34645.4 LDB: =============== DONE WITH MIGRATION ================ 34645.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34645.7 LDB: Largest compute 952 load 0.041257 is 13.9% of average load 0.297071 LDB: Average compute 0.010220 is 3.4% of average load 0.297071 LDB: TIME 34645.7 LOAD: AVG 0.297071 MAX 0.322405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34645.7 LOAD: AVG 0.297071 MAX 0.322405 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34645.7 LOAD: AVG 0.297071 MAX 0.312788 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34645.7 LDB: =============== DONE WITH MIGRATION ================ 34645.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45021500 320.341 -271.845 -82.1487 -271.845 -680.977 125.631 -82.1487 125.631 261.364 GPRESSURE: 45021500 259.134 -178.201 11.9735 -285.685 -639.559 112.933 69.8784 159.993 327.061 PRESSAVG: 45021500 11.0665 -9.45061 -17.1904 -9.45061 -24.0309 30.0004 -17.1904 30.0004 2.84714 GPRESSAVG: 45021500 12.7029 -6.16596 -16.0571 -12.7823 -23.5173 29.8529 -17.261 29.2795 2.21969 TIMING: 45021500 CPU: 34646.5, 0.00837488/step Wall: 34646.5, 0.00837488/step, 11.5818 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45021500 1880.3538 10380.5217 6832.8449 85.8239 -67827.7349 -485.2162 0.0000 0.0000 22136.7794 -26996.6273 312.8260 -49133.4068 -26823.8674 310.6027 -33.0907 -17.7876 311250.0912 -3.3724 -2.8649 PRESSURE: 45022000 -100.228 321.605 63.8835 321.605 -140.878 -194.041 63.8835 -194.041 289.224 GPRESSURE: 45022000 -44.3907 293.618 87.8823 302.011 -6.2346 -247.74 281.494 -324.981 117.607 PRESSAVG: 45022000 -36.296 -39.2936 32.9461 -39.2936 37.5741 62.2746 32.9461 62.2746 11.3003 GPRESSAVG: 45022000 -36.7323 -40.0898 30.7247 -39.374 38.7803 60.7054 32.3634 61.9624 10.3279 TIMING: 45022000 CPU: 34650.6, 0.00833582/step Wall: 34650.6, 0.00833582/step, 11.5266 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45022000 1873.2108 10413.8012 6824.5457 74.0289 -67723.6079 -649.1535 0.0000 0.0000 21936.5639 -27250.6109 309.9967 -49187.1748 -27082.3020 310.0430 16.0394 22.3273 310482.2297 4.1928 4.1253 PRESSURE: 45022500 -169.509 -115.174 224.37 -115.174 -267.751 100.046 224.37 100.046 -8.43243 GPRESSURE: 45022500 -41.6144 -154.636 109.573 -56.7409 -290.829 139.62 155.683 -217.055 -59.3213 PRESSAVG: 45022500 -15.3815 -30.7959 -19.0326 -30.7959 19.0592 2.82897 -19.0326 2.82897 -15.4452 GPRESSAVG: 45022500 -14.3165 -29.6307 -17.9977 -31.2763 18.5911 0.954916 -21.3664 3.89105 -16.0075 TIMING: 45022500 CPU: 34654.8, 0.00835152/step Wall: 34654.8, 0.00835152/step, 11.5471 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45022500 1926.3470 10362.8923 6825.7264 79.9638 -67707.1189 -533.0284 0.0000 0.0000 21760.8099 -27284.4080 307.5130 -49045.2179 -27125.3782 309.7580 -148.5642 -130.5884 311727.7386 -3.9225 -3.9110 LDB: ============= START OF LOAD BALANCING ============== 34658.7 LDB: ============== END OF LOAD BALANCING =============== 34658.7 LDB: =============== DONE WITH MIGRATION ================ 34658.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34659 LDB: Largest compute 2936 load 0.037924 is 12.8% of average load 0.297033 LDB: Average compute 0.010225 is 3.4% of average load 0.297033 LDB: TIME 34659 LOAD: AVG 0.297033 MAX 0.321553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34659.1 LOAD: AVG 0.297033 MAX 0.321553 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34659.1 LOAD: AVG 0.297033 MAX 0.312443 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34659.1 LDB: =============== DONE WITH MIGRATION ================ 34659.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45023000 -328.577 -167.086 -64.1996 -167.086 122.238 -74.3572 -64.1996 -74.3572 574.227 GPRESSURE: 45023000 -229.397 -93.8888 39.3975 -205.275 131.525 -65.0179 -222.783 -153.376 512.627 PRESSAVG: 45023000 0.64528 -34.6206 -2.65229 -34.6206 -66.4419 14.7894 -2.65229 14.7894 -1.85682 GPRESSAVG: 45023000 3.15679 -34.7054 -3.90361 -34.0037 -65.7713 16.0115 -3.35244 16.8403 -1.91062 TIMING: 45023000 CPU: 34659, 0.00837724/step Wall: 34659, 0.00837724/step, 11.5815 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45023000 1886.6707 10311.2246 6787.2911 85.7388 -67508.8203 -627.6396 0.0000 0.0000 22006.1670 -27059.3677 310.9803 -49065.5346 -26892.6592 311.3481 122.6289 138.2515 311258.1185 -22.5511 -21.5084 PRESSURE: 45023500 342.837 98.6378 86.2884 98.6378 280.208 269.072 86.2884 269.072 522.423 GPRESSURE: 45023500 477.619 158.889 -91.0519 122.062 124.17 310.368 115.782 157.515 610.996 PRESSAVG: 45023500 -11.4675 13.8152 35.8335 13.8152 -11.6109 -12.0597 35.8335 -12.0597 -4.7758 GPRESSAVG: 45023500 -12.0765 13.7886 39.0687 14.5999 -12.2267 -11.1226 36.9619 -11.444 -4.61338 TIMING: 45023500 CPU: 34663.2, 0.00842802/step Wall: 34663.2, 0.00842802/step, 11.6506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45023500 1828.3193 10165.5110 6812.1510 84.4248 -67925.3051 -515.9836 0.0000 0.0000 21813.5972 -27737.2853 308.2590 -49550.8826 -27567.5464 309.5526 381.8226 404.2619 309740.7016 -9.2847 -9.6389 PRESSURE: 45024000 -242.243 138.215 375.798 138.215 77.3014 -2.17487 375.798 -2.17487 352.659 GPRESSURE: 45024000 -281.603 189.939 434.812 269.378 69.1129 -88.4303 314.172 -269.844 416.375 PRESSAVG: 45024000 35.3518 3.45248 25.2658 3.45248 -59.3494 35.9172 25.2658 35.9172 -28.3421 GPRESSAVG: 45024000 34.9262 3.13439 26.2635 3.10229 -59.5654 35.5955 26.8366 35.4805 -26.2872 TIMING: 45024000 CPU: 34667.4, 0.00843021/step Wall: 34667.4, 0.00843021/step, 11.6524 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45024000 1796.4247 10305.3211 6891.3972 75.0704 -67842.4515 -592.6829 0.0000 0.0000 21679.0075 -27687.9135 306.3570 -49366.9210 -27509.4137 307.9699 62.5724 67.9617 310091.1323 -17.4465 -16.9755 LDB: ============= START OF LOAD BALANCING ============== 34672.2 LDB: ============== END OF LOAD BALANCING =============== 34672.2 LDB: =============== DONE WITH MIGRATION ================ 34672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34672.5 LDB: Largest compute 952 load 0.040558 is 13.6% of average load 0.297540 LDB: Average compute 0.010211 is 3.4% of average load 0.297540 LDB: TIME 34672.5 LOAD: AVG 0.29754 MAX 0.320466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34672.5 LOAD: AVG 0.29754 MAX 0.320466 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34672.5 LOAD: AVG 0.29754 MAX 0.313756 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34672.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34672.5 PRESSURE: 45024500 -199.004 110.387 123.569 110.387 -173.259 -53.0955 123.569 -53.0955 421.083 GPRESSURE: 45024500 -241.311 45.3765 83.9074 88.3679 -104.123 -79.3365 14.8777 -193.868 508.578 PRESSAVG: 45024500 33.3889 -1.40015 3.12848 -1.40015 -56.0152 30.8894 3.12848 30.8894 -33.5368 GPRESSAVG: 45024500 30.6515 -3.18914 1.42762 -0.596645 -54.789 32.9825 4.36227 31.7122 -33.4897 TIMING: 45024500 CPU: 34671.6, 0.00841256/step Wall: 34671.6, 0.00841256/step, 11.6269 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45024500 1905.2605 10347.0519 6811.5238 80.2145 -68046.0862 -617.7494 0.0000 0.0000 22009.6194 -27510.1655 311.0290 -49519.7849 -27333.7819 309.5471 16.2734 54.3810 310517.0595 -18.7210 -19.2091 PRESSURE: 45025000 -16.648 99.4517 -52.2398 99.4517 159.69 -60.7213 -52.2398 -60.7213 -46.9416 GPRESSURE: 45025000 25.8188 43.4971 -25.2879 191.146 109.963 -199.913 -157.678 -40.0492 9.49865 PRESSAVG: 45025000 22.158 -23.0118 40.9086 -23.0118 -1.13084 -25.7837 40.9086 -25.7837 22.2871 GPRESSAVG: 45025000 24.0448 -21.5406 41.4392 -19.5053 -2.70032 -26.6115 41.1627 -27.1835 23.2291 TIMING: 45025000 CPU: 34675.8, 0.00836706/step Wall: 34675.8, 0.00836706/step, 11.5628 hours remaining, 3845.535156 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: 45025000 1880.0243 10434.8726 6871.5605 85.9879 -67961.1127 -624.3093 0.0000 0.0000 21962.1357 -27350.8410 310.3580 -49312.9766 -27183.1815 309.6351 32.0334 48.4269 310444.4861 14.4381 14.8578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45025000 WRITING COORDINATES TO DCD FILE AT STEP 45025000 WRITING COORDINATES TO RESTART FILE AT STEP 45025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45025500 19.9144 106.533 70.6963 106.533 352.161 3.62903 70.6963 3.62903 -99.9877 GPRESSURE: 45025500 132.808 90.9874 150.693 49.6333 298.888 21.9865 -43.8412 -117.334 -121.957 PRESSAVG: 45025500 5.67238 -3.62168 -27.9682 -3.62168 10.229 -14.7286 -27.9682 -14.7286 13.0192 GPRESSAVG: 45025500 5.76217 -3.12602 -28.2558 -6.13191 11.6942 -13.8342 -27.9905 -12.68 13.4254 TIMING: 45025500 CPU: 34680, 0.00836933/step Wall: 34680, 0.00836933/step, 11.5648 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45025500 1896.4423 10375.6038 6847.8226 94.0654 -67848.6901 -533.3862 0.0000 0.0000 21940.8964 -27227.2457 310.0579 -49168.1421 -27053.0605 311.0593 90.6960 103.2466 311731.4283 9.6402 10.2939 LDB: ============= START OF LOAD BALANCING ============== 34685.6 LDB: ============== END OF LOAD BALANCING =============== 34685.6 LDB: =============== DONE WITH MIGRATION ================ 34685.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34685.9 LDB: Largest compute 952 load 0.039135 is 13.2% of average load 0.297265 LDB: Average compute 0.010195 is 3.4% of average load 0.297265 LDB: TIME 34685.9 LOAD: AVG 0.297265 MAX 0.318184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34685.9 LOAD: AVG 0.297265 MAX 0.318184 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34685.9 LOAD: AVG 0.297265 MAX 0.312827 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34685.9 LDB: =============== DONE WITH MIGRATION ================ 34685.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45026000 20.0903 -40.1076 32.385 -40.1076 195.258 56.4113 32.385 56.4113 21.8082 GPRESSURE: 45026000 -79.4988 51.5306 -5.20543 -135.928 291 115.197 -33.3262 55.1711 129.011 PRESSAVG: 45026000 39.9128 9.9102 13.9712 9.9102 -16.6122 -4.70842 13.9712 -4.70842 1.68894 GPRESSAVG: 45026000 41.2218 10.4552 13.5442 10.7745 -16.7984 -3.23418 13.5059 -5.12464 1.58631 TIMING: 45026000 CPU: 34684.2, 0.00836425/step Wall: 34684.2, 0.00836425/step, 11.5566 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45026000 1849.2147 10360.3586 6878.5306 76.5326 -67745.1494 -736.9749 0.0000 0.0000 22125.9912 -27191.4966 312.6736 -49317.4878 -27020.7281 310.7978 79.0521 113.5042 311497.0536 8.3299 8.6699 PRESSURE: 45026500 27.2794 -299.004 110.466 -299.004 -32.1366 -95.3034 110.466 -95.3034 81.4504 GPRESSURE: 45026500 22.9102 -480.865 151.324 -382.726 15.4661 -66.9258 238.254 -42.1324 130.476 PRESSAVG: 45026500 -6.17042 21.8975 -18.5798 21.8975 29.7367 -61.9766 -18.5798 -61.9766 -17.6745 GPRESSAVG: 45026500 -5.61752 22.5869 -20.085 21.8691 31.8932 -62.5838 -16.563 -63.73 -17.3772 TIMING: 45026500 CPU: 34688.4, 0.00843453/step Wall: 34688.4, 0.00843453/step, 11.6525 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45026500 1892.4470 10346.0906 6885.7481 81.4367 -67839.8487 -505.1382 0.0000 0.0000 22098.7807 -27040.4838 312.2890 -49139.2645 -26869.5819 311.0552 25.5310 56.2843 311443.5799 1.9639 2.9662 PRESSURE: 45027000 473.549 -213.622 -192.024 -213.622 109.006 -93.8272 -192.024 -93.8272 366.325 GPRESSURE: 45027000 400.42 -19.7414 -238.916 -25.4107 246.335 36.5743 -118.899 -191.622 341.444 PRESSAVG: 45027000 -10.5019 2.5539 -8.40028 2.5539 35.8569 57.8382 -8.40028 57.8382 -2.42743 GPRESSAVG: 45027000 -11.1083 2.49885 -8.76047 4.61513 35.7921 60.6918 -8.58146 58.614 -2.36672 TIMING: 45027000 CPU: 34692.6, 0.00831738/step Wall: 34692.6, 0.00831738/step, 11.4895 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45027000 1819.2383 10356.3513 6832.6235 89.8329 -67975.0769 -298.0832 0.0000 0.0000 21909.7549 -27265.3592 309.6178 -49175.1141 -27092.5690 311.9050 316.2934 329.3995 312052.9602 7.6425 7.4390 PRESSURE: 45027500 764.384 197.276 280.72 197.276 -305.53 -310.024 280.72 -310.024 29.2352 GPRESSURE: 45027500 786.198 384.826 349.862 266.411 -141.575 -401.024 61.2226 -70.8697 -86.4448 PRESSAVG: 45027500 9.01859 -81.3014 66.7729 -81.3014 -40.0828 -13.3464 66.7729 -13.3464 -42.6318 GPRESSAVG: 45027500 6.91045 -81.3057 66.7185 -81.4837 -40.398 -13.6434 67.493 -10.1718 -44.207 TIMING: 45027500 CPU: 34696.7, 0.00836028/step Wall: 34696.7, 0.00836028/step, 11.5476 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45027500 1858.1358 10393.8270 6866.5276 81.5291 -67741.4442 -579.6112 0.0000 0.0000 21851.6215 -27269.4144 308.7963 -49121.0359 -27099.4640 310.2429 162.6965 186.0595 310315.6434 -24.5653 -25.8982 LDB: ============= START OF LOAD BALANCING ============== 34699 LDB: ============== END OF LOAD BALANCING =============== 34699 LDB: =============== DONE WITH MIGRATION ================ 34699 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34699.3 LDB: Largest compute 952 load 0.039968 is 13.5% of average load 0.296635 LDB: Average compute 0.010214 is 3.4% of average load 0.296635 LDB: TIME 34699.3 LOAD: AVG 0.296635 MAX 0.327464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34699.3 LOAD: AVG 0.296635 MAX 0.327464 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34699.3 LOAD: AVG 0.296635 MAX 0.311153 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34699.3 LDB: =============== DONE WITH MIGRATION ================ 34699.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45028000 -171.156 -291.016 175.498 -291.016 308.965 92.9148 175.498 92.9148 -389.432 GPRESSURE: 45028000 -9.3111 -399.985 208.657 -189.683 158.946 174.655 215.654 -40.8487 -322.704 PRESSAVG: 45028000 11.0227 14.0215 49.0676 14.0215 5.96287 -55.4892 49.0676 -55.4892 4.67148 GPRESSAVG: 45028000 11.3859 14.9992 49.2753 11.7328 6.93084 -54.6656 47.607 -56.7699 6.7367 TIMING: 45028000 CPU: 34700.9, 0.00835231/step Wall: 34700.9, 0.00835231/step, 11.5355 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45028000 1820.9197 10206.3919 6867.2079 80.8796 -67513.1431 -707.8503 0.0000 0.0000 22047.2401 -27198.3542 311.5607 -49245.5942 -27020.7382 310.5533 -83.8743 -57.6896 311599.4499 7.2190 8.3512 PRESSURE: 45028500 -121.421 177.472 -67.417 177.472 67.6121 -398.191 -67.417 -398.191 -435.506 GPRESSURE: 45028500 20.2007 180.663 -166.09 243.158 96.2223 -510.429 -33.0172 -301.693 -516.403 PRESSAVG: 45028500 18.8497 17.1086 -25.0731 17.1086 18.8455 -19.7755 -25.0731 -19.7755 -25.7443 GPRESSAVG: 45028500 19.5694 18.5852 -23.8819 16.198 19.5183 -21.2964 -24.3947 -21.0636 -25.4296 TIMING: 45028500 CPU: 34705.1, 0.00836952/step Wall: 34705.1, 0.00836952/step, 11.5581 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45028500 1889.4311 10290.8240 6830.1742 88.0775 -67588.4096 -609.2190 0.0000 0.0000 21724.6058 -27374.5161 307.0014 -49099.1219 -27206.2479 309.5336 -163.1052 -133.3266 312498.2175 3.9836 4.5527 PRESSURE: 45029000 -291.065 76.8782 -423.085 76.8782 638.958 -274.726 -423.085 -274.726 49.7835 GPRESSURE: 45029000 -136.204 41.1489 -458.904 198.043 475.364 -338.264 -259.752 -3.27661 91.4407 PRESSAVG: 45029000 -17.9148 -17.1875 25.2289 -17.1875 28.0361 -23.8263 25.2289 -23.8263 -14.4287 GPRESSAVG: 45029000 -18.0332 -15.5537 24.2045 -15.9666 27.7196 -23.651 24.3733 -22.6213 -13.6846 TIMING: 45029000 CPU: 34709.3, 0.00838705/step Wall: 34709.3, 0.00838705/step, 11.5811 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45029000 1822.9210 10397.0346 6827.0284 74.0115 -68024.0981 -429.0118 0.0000 0.0000 21926.5915 -27405.5229 309.8557 -49332.1144 -27239.7298 309.1659 132.5587 143.5337 310649.6077 -1.4358 -1.3327 LDB: ============= START OF LOAD BALANCING ============== 34712.4 LDB: ============== END OF LOAD BALANCING =============== 34712.4 LDB: =============== DONE WITH MIGRATION ================ 34712.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34712.7 LDB: Largest compute 952 load 0.040698 is 13.7% of average load 0.296027 LDB: Average compute 0.010180 is 3.4% of average load 0.296027 LDB: TIME 34712.7 LOAD: AVG 0.296027 MAX 0.329508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34712.7 LOAD: AVG 0.296027 MAX 0.329508 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34712.7 LOAD: AVG 0.296027 MAX 0.312095 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34712.7 LDB: =============== DONE WITH MIGRATION ================ 34712.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45029500 -108.368 270.249 -37.9639 270.249 -444.1 -257.908 -37.9639 -257.908 -79.7548 GPRESSURE: 45029500 -149.695 230.389 -76.3777 187.876 -544.162 -15.2756 104.656 -52.5946 96.5414 PRESSAVG: 45029500 1.59934 -14.8959 78.6978 -14.8959 29.61 -19.3533 78.6978 -19.3533 4.25341 GPRESSAVG: 45029500 2.68672 -15.9744 79.992 -14.9117 30.0399 -18.9856 79.0544 -21.1535 2.00352 TIMING: 45029500 CPU: 34713.5, 0.00838093/step Wall: 34713.5, 0.00838093/step, 11.5715 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45029500 1871.6373 10413.6215 6805.4544 81.3145 -68167.7521 -445.9712 0.0000 0.0000 21890.5688 -27551.1269 309.3467 -49441.6957 -27374.2377 308.9199 -210.7410 -199.1053 310856.8096 11.8209 11.5767 WRITING COORDINATES TO DCD FILE AT STEP 45030000 WRITING COORDINATES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45030000 234.255 244.591 295.982 244.591 -654.727 -84.8578 295.982 -84.8578 -115.817 GPRESSURE: 45030000 43.6733 132.638 -17.2366 243.183 -392.612 -50.5463 155.866 -196.958 -151.245 PRESSAVG: 45030000 37.2757 -25.812 49.5164 -25.812 -36.1984 -1.74192 49.5164 -1.74192 -3.98107 GPRESSAVG: 45030000 37.4402 -24.9694 49.5334 -27.6939 -34.9655 -0.13324 50.2462 -0.930594 -5.32105 TIMING: 45030000 CPU: 34717.7, 0.00836634/step Wall: 34717.7, 0.00836634/step, 11.5502 hours remaining, 3845.535156 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: 45030000 1853.7408 10394.4519 6856.8526 79.7301 -67931.2356 -570.2285 0.0000 0.0000 21941.8996 -27374.7891 310.0721 -49316.6887 -27206.3642 309.6666 -178.7632 -166.7277 311747.8468 -0.9679 -0.9488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45030000 PRESSURE: 45030500 -262.912 268.266 -157.897 268.266 -265.27 -514.375 -157.897 -514.375 -323.508 GPRESSURE: 45030500 -185.034 294.686 -208.41 234.541 -361.664 -463.08 -95.6159 -394.471 -232.246 PRESSAVG: 45030500 33.1698 23.7006 34.9915 23.7006 -69.9287 -32.7997 34.9915 -32.7997 33.584 GPRESSAVG: 45030500 35.0386 23.9925 34.8375 20.6211 -70.467 -32.6933 34.7929 -31.9105 34.5101 TIMING: 45030500 CPU: 34721.8, 0.00833412/step Wall: 34721.8, 0.00833412/step, 11.5046 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45030500 1888.8582 10279.5974 6826.3733 94.1314 -67387.4291 -808.3429 0.0000 0.0000 21792.2199 -27314.5919 307.9569 -49106.8119 -27146.9496 309.2078 -283.8966 -259.6482 311563.8459 -1.0583 -0.3061 LDB: ============= START OF LOAD BALANCING ============== 34725.7 LDB: ============== END OF LOAD BALANCING =============== 34725.7 LDB: =============== DONE WITH MIGRATION ================ 34725.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34726.1 LDB: Largest compute 2945 load 0.039930 is 13.5% of average load 0.295447 LDB: Average compute 0.010150 is 3.4% of average load 0.295447 LDB: TIME 34726.1 LOAD: AVG 0.295447 MAX 0.317694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34726.1 LOAD: AVG 0.295447 MAX 0.317694 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34726.1 LOAD: AVG 0.295447 MAX 0.311382 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34726.1 LDB: =============== DONE WITH MIGRATION ================ 34726.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45031000 44.4723 134.812 226.986 134.812 375.649 -236.665 226.986 -236.665 12.8777 GPRESSURE: 45031000 60.8578 60.2407 207.914 -185.929 406.8 -145.52 53.8072 -278.211 -29.9915 PRESSAVG: 45031000 90.2573 57.7739 38.3758 57.7739 -128.158 11.9204 38.3758 11.9204 -51.0201 GPRESSAVG: 45031000 90.7837 57.9617 37.4902 58.216 -128.205 12.7048 38.9683 10.6625 -51.7289 TIMING: 45031000 CPU: 34726, 0.00834949/step Wall: 34726, 0.00834949/step, 11.5246 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45031000 1864.4040 10286.8979 6857.9502 84.5491 -67855.2579 -605.4707 0.0000 0.0000 21852.2791 -27514.6482 308.8056 -49366.9273 -27350.0223 310.0596 144.3329 145.8889 311118.2238 -29.6404 -29.7168 PRESSURE: 45031500 326.172 -245.217 -190.432 -245.217 284.758 10.4332 -190.432 10.4332 44.6976 GPRESSURE: 45031500 254.698 -182.14 -212.811 -227.108 450.383 -76.3107 -138.279 -25.3797 -17.0675 PRESSAVG: 45031500 -11.7819 -1.32224 -6.57705 -1.32224 10.4373 12.3208 -6.57705 12.3208 -10.0418 GPRESSAVG: 45031500 -11.9447 -1.96063 -5.41767 3.31003 8.80447 12.9822 -6.62737 13.3848 -11.3259 TIMING: 45031500 CPU: 34730.2, 0.00830955/step Wall: 34730.2, 0.00830955/step, 11.4683 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45031500 1901.0436 10342.4891 6794.3059 82.7828 -67701.7718 -648.8611 0.0000 0.0000 22004.3966 -27225.6148 310.9552 -49230.0114 -27046.2599 309.9620 218.5427 229.3378 311231.4692 -3.7955 -4.8220 PRESSURE: 45032000 -419.904 -8.28381 -140.876 -8.28381 156.423 430.023 -140.876 430.023 946.137 GPRESSURE: 45032000 -276.649 30.8257 29.7461 13.278 118.751 506.51 -226.589 258.155 860.43 PRESSAVG: 45032000 -59.3326 93.0637 -8.10186 93.0637 52.2131 2.13063 -8.10186 2.13063 5.29734 GPRESSAVG: 45032000 -58.3676 93.9263 -6.94698 91.547 52.1861 2.98745 -8.20962 2.95723 6.72305 TIMING: 45032000 CPU: 34734.3, 0.00835642/step Wall: 34734.3, 0.00835642/step, 11.5319 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45032000 1835.8176 10413.9286 6857.8592 81.0653 -67593.9493 -716.0647 0.0000 0.0000 22069.6529 -27051.6906 311.8774 -49121.3435 -26882.4419 311.7750 227.5523 234.1776 310706.4111 -0.6074 0.1805 LDB: ============= START OF LOAD BALANCING ============== 34739.1 LDB: ============== END OF LOAD BALANCING =============== 34739.1 LDB: =============== DONE WITH MIGRATION ================ 34739.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34739.4 LDB: Largest compute 2941 load 0.038022 is 12.8% of average load 0.296808 LDB: Average compute 0.010200 is 3.4% of average load 0.296808 LDB: TIME 34739.4 LOAD: AVG 0.296808 MAX 0.323352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34739.4 LOAD: AVG 0.296808 MAX 0.323352 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34739.4 LOAD: AVG 0.296808 MAX 0.312798 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34739.4 LDB: =============== DONE WITH MIGRATION ================ 34739.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45032500 382.547 15.3773 37.7488 15.3773 -61.9573 96.4153 37.7488 96.4153 -168.563 GPRESSURE: 45032500 372.974 -79.2494 32.6141 19.0081 41.1894 203.557 -159.714 79.6821 -225.233 PRESSAVG: 45032500 30.9083 88.5569 11.7714 88.5569 -21.2313 -0.816211 11.7714 -0.816211 -0.637248 GPRESSAVG: 45032500 29.9284 88.4738 12.1619 88.7141 -21.7409 0.295657 10.9876 -1.70496 0.310701 TIMING: 45032500 CPU: 34738.5, 0.00840637/step Wall: 34738.5, 0.00840637/step, 11.5996 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45032500 1853.6581 10418.2185 6764.8609 80.6764 -67575.3444 -714.6797 0.0000 0.0000 21992.9341 -27179.6761 310.7933 -49172.6102 -27001.8775 311.3968 50.6753 62.9767 312499.7706 3.0132 2.8328 PRESSURE: 45033000 -215.682 -50.5205 188.965 -50.5205 586.414 78.2697 188.965 78.2697 347.076 GPRESSURE: 45033000 -157.666 132.253 152.066 5.96492 454.592 140.688 50.0294 45.8621 490.938 PRESSAVG: 45033000 -26.6819 30.0176 -2.07829 30.0176 27.7022 7.45439 -2.07829 7.45439 7.34413 GPRESSAVG: 45033000 -27.3382 30.1243 -0.328111 28.3 27.0209 8.6003 -0.474264 8.85978 8.45226 TIMING: 45033000 CPU: 34742.7, 0.00833656/step Wall: 34742.7, 0.00833656/step, 11.5021 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45033000 1865.1574 10339.2127 6833.8070 72.3768 -67732.7062 -618.9388 0.0000 0.0000 21900.1194 -27340.9718 309.4816 -49241.0912 -27170.1301 310.3686 239.2695 262.6215 311596.4867 2.7881 2.7116 PRESSURE: 45033500 59.6922 220.526 -62.2303 220.526 108.534 96.2444 -62.2303 96.2444 -179.825 GPRESSURE: 45033500 62.068 234.487 80.8097 137.822 73.3801 -116.094 115.179 36.5444 -100.939 PRESSAVG: 45033500 9.20771 12.8673 -26.8024 12.8673 -58.4373 -10.392 -26.8024 -10.392 -18.2697 GPRESSAVG: 45033500 9.58883 13.2427 -26.0794 11.395 -59.2163 -12.053 -28.4205 -11.5803 -19.0288 TIMING: 45033500 CPU: 34746.9, 0.00834549/step Wall: 34746.9, 0.00834549/step, 11.5133 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45033500 1882.5883 10290.0045 6797.5520 77.9273 -68005.9110 -377.9701 0.0000 0.0000 21847.1076 -27488.7015 308.7325 -49335.8090 -27316.7202 309.6089 -3.8662 11.5031 312559.8234 -22.4998 -22.8854 LDB: ============= START OF LOAD BALANCING ============== 34752.4 LDB: ============== END OF LOAD BALANCING =============== 34752.4 LDB: =============== DONE WITH MIGRATION ================ 34752.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34752.8 LDB: Largest compute 754 load 0.037423 is 12.6% of average load 0.296287 LDB: Average compute 0.010192 is 3.4% of average load 0.296287 LDB: TIME 34752.8 LOAD: AVG 0.296287 MAX 0.320731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34752.8 LOAD: AVG 0.296287 MAX 0.320731 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34752.8 LOAD: AVG 0.296287 MAX 0.312386 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34752.8 LDB: =============== DONE WITH MIGRATION ================ 34752.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45034000 -133.173 2.61491 259.769 2.61491 -352.362 -288.451 259.769 -288.451 -272.037 GPRESSURE: 45034000 -14.0362 -49.266 164.44 104.809 -513.177 -133.248 370.102 -124.614 -205.347 PRESSAVG: 45034000 34.7944 -6.53068 -28.8112 -6.53068 -1.82852 -58.9304 -28.8112 -58.9304 -11.6573 GPRESSAVG: 45034000 35.6861 -8.00561 -30.7777 -3.93116 -0.679482 -56.5734 -28.5413 -59.1251 -11.4045 TIMING: 45034000 CPU: 34751.1, 0.00835469/step Wall: 34751.1, 0.00835469/step, 11.5248 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45034000 1905.8851 10419.7507 6860.5306 84.2465 -67866.5928 -702.3426 0.0000 0.0000 21933.5312 -27364.9914 309.9538 -49298.5225 -27190.6470 309.1812 -252.5241 -244.1868 311740.7367 7.1029 7.8674 PRESSURE: 45034500 92.8826 159.552 17.2052 159.552 -271.055 247.422 17.2052 247.422 -990.256 GPRESSURE: 45034500 -110.247 117.929 -24.5852 342.797 -276.729 82.4829 9.00272 -21.9379 -761.567 PRESSAVG: 45034500 63.474 -0.393571 -43.8721 -0.393571 5.46994 -24.2758 -43.8721 -24.2758 -0.262331 GPRESSAVG: 45034500 60.8757 -0.84898 -42.7824 -1.2862 6.26928 -24.3059 -42.2287 -23.4771 2.41569 TIMING: 45034500 CPU: 34755.3, 0.00838294/step Wall: 34755.3, 0.00838294/step, 11.5626 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45034500 1868.7917 10407.8798 6828.2090 81.7481 -67669.8533 -680.5449 0.0000 0.0000 21912.8351 -27250.9345 309.6613 -49163.7696 -27084.2615 309.1184 -389.4760 -382.8479 312121.7725 22.8939 23.1869 WRITING COORDINATES TO DCD FILE AT STEP 45035000 WRITING COORDINATES TO RESTART FILE AT STEP 45035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45035000 149.132 -121.703 462.928 -121.703 180.143 3.78668 462.928 3.78668 283.419 GPRESSURE: 45035000 293.682 22.5152 420.146 -341.89 254.38 -176.515 178.294 -33.7231 152.204 PRESSAVG: 45035000 7.01877 30.4674 -25.4952 30.4674 -41.9094 9.22376 -25.4952 9.22376 -1.81712 GPRESSAVG: 45035000 8.95722 31.7917 -26.4176 29.0103 -40.6733 9.79616 -23.3686 10.4872 -2.75333 TIMING: 45035000 CPU: 34759.5, 0.00838999/step Wall: 34759.5, 0.00838999/step, 11.5712 hours remaining, 3845.535156 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: 45035000 1881.4296 10240.6806 6781.5919 91.5956 -67926.1194 -435.5709 0.0000 0.0000 21932.3997 -27433.9930 309.9378 -49366.3926 -27256.6912 310.0291 204.2313 233.4223 312052.6382 -12.2359 -11.4898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45035000 PRESSURE: 45035500 121.936 -19.3222 -32.7272 -19.3222 47.3516 -181.059 -32.7272 -181.059 125.15 GPRESSURE: 45035500 165.853 -194.404 -64.9475 85.3387 23.8616 -164.541 -48.7048 -260.8 161.076 PRESSAVG: 45035500 -60.0085 -9.56613 -59.8682 -9.56613 10.2837 -41.3629 -59.8682 -41.3629 11.0197 GPRESSAVG: 45035500 -61.3656 -9.4462 -57.7153 -9.81908 9.46493 -41.435 -59.3029 -40.3689 11.9296 TIMING: 45035500 CPU: 34763.7, 0.00840567/step Wall: 34763.7, 0.00840567/step, 11.5917 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45035500 1844.9296 10467.4108 6804.9849 81.7329 -67480.8166 -773.4370 0.0000 0.0000 21757.2632 -27297.9323 307.4629 -49055.1955 -27127.8746 309.4959 98.1459 116.9304 313323.4573 -12.9017 -13.3237 LDB: ============= START OF LOAD BALANCING ============== 34765.9 LDB: ============== END OF LOAD BALANCING =============== 34765.9 LDB: =============== DONE WITH MIGRATION ================ 34765.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34766.2 LDB: Largest compute 131 load 0.039192 is 13.3% of average load 0.295690 LDB: Average compute 0.010160 is 3.4% of average load 0.295690 LDB: TIME 34766.2 LOAD: AVG 0.29569 MAX 0.315326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34766.2 LOAD: AVG 0.29569 MAX 0.315326 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34766.2 LOAD: AVG 0.29569 MAX 0.311647 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34766.2 LDB: =============== DONE WITH MIGRATION ================ 34766.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45036000 -107.789 -23.8304 115.156 -23.8304 -116.408 7.14209 115.156 7.14209 289.17 GPRESSURE: 45036000 44.4372 -92.5887 85.4494 -136.677 -77.7887 152.674 294.917 68.8444 161.024 PRESSAVG: 45036000 23.9414 6.81419 2.67177 6.81419 -26.714 -42.1184 2.67177 -42.1184 13.9273 GPRESSAVG: 45036000 24.9118 6.86092 2.07274 6.39249 -27.73 -43.2585 1.83237 -37.5215 10.8712 TIMING: 45036000 CPU: 34767.9, 0.00842634/step Wall: 34767.9, 0.00842634/step, 11.619 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45036000 1854.0611 10294.4312 6849.5179 71.8125 -67518.3274 -653.8832 0.0000 0.0000 21970.6668 -27131.7211 310.4786 -49102.3880 -26965.0237 309.2214 21.6580 42.5576 311949.0430 3.7182 2.6843 PRESSURE: 45036500 579.011 -76.6857 464.065 -76.6857 -264.276 113.309 464.065 113.309 -57.3597 GPRESSURE: 45036500 512.31 65.3522 318.385 -79.2046 -99.1296 -70.7215 566.06 377.821 -104.529 PRESSAVG: 45036500 24.6429 -47.7815 1.05532 -47.7815 -77.0692 -9.10751 1.05532 -9.10751 -27.9822 GPRESSAVG: 45036500 24.7709 -49.6433 2.33368 -46.9716 -78.2128 -9.55617 1.80211 -10.4878 -27.7216 TIMING: 45036500 CPU: 34772.1, 0.00837/step Wall: 34772.1, 0.00837/step, 11.5401 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45036500 1916.0858 10265.6347 6825.6356 72.1528 -67506.8148 -736.6205 0.0000 0.0000 21851.8510 -27312.0754 308.7995 -49163.9263 -27127.3470 310.4377 85.7917 102.8837 312112.6661 -26.8028 -27.0545 PRESSURE: 45037000 359.316 -597.821 327.195 -597.821 7.70101 129.597 327.195 129.597 29.8203 GPRESSURE: 45037000 472.92 -597.782 432.417 -573.835 87.4727 159.736 99.3946 257.837 -112.779 PRESSAVG: 45037000 14.9212 -39.5269 -13.5916 -39.5269 14.2866 55.2022 -13.5916 55.2022 -10.9253 GPRESSAVG: 45037000 15.1969 -38.6953 -11.7646 -40.4358 14.3985 54.7566 -13.3971 54.5513 -11.0603 TIMING: 45037000 CPU: 34776.2, 0.00839328/step Wall: 34776.2, 0.00839328/step, 11.5711 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45037000 1868.2107 10356.1803 6898.7679 95.2730 -67885.6669 -560.7591 0.0000 0.0000 22190.3647 -27037.6293 313.5832 -49227.9940 -26869.6402 310.4680 132.2790 149.2046 310121.4777 6.0942 6.1784 LDB: ============= START OF LOAD BALANCING ============== 34779.3 LDB: ============== END OF LOAD BALANCING =============== 34779.3 LDB: =============== DONE WITH MIGRATION ================ 34779.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34779.7 LDB: Largest compute 1092 load 0.039165 is 13.2% of average load 0.296407 LDB: Average compute 0.010194 is 3.4% of average load 0.296407 LDB: TIME 34779.7 LOAD: AVG 0.296407 MAX 0.316676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34779.7 LOAD: AVG 0.296407 MAX 0.316676 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34779.7 LOAD: AVG 0.296407 MAX 0.312326 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34779.7 LDB: =============== DONE WITH MIGRATION ================ 34779.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45037500 307.332 108.831 -48.9167 108.831 -256.269 254.412 -48.9167 254.412 -182.399 GPRESSURE: 45037500 254.742 110.478 16.8411 94.4304 -93.9152 170.992 -27.0439 177.31 -230.44 PRESSAVG: 45037500 35.9337 18.7116 61.7354 18.7116 11.7622 81.4021 61.7354 81.4021 6.2651 GPRESSAVG: 45037500 34.3694 19.2537 60.4347 16.2736 12.6958 80.7241 63.568 81.9493 5.31738 TIMING: 45037500 CPU: 34780.5, 0.00845291/step Wall: 34780.5, 0.00845291/step, 11.6521 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45037500 1864.1527 10300.5456 6835.5475 87.2740 -67666.4488 -704.8658 0.0000 0.0000 21977.2620 -27306.5328 310.5718 -49283.7948 -27134.2361 311.0400 -43.7788 -23.2043 310921.7646 17.9870 17.4608 PRESSURE: 45038000 -102.985 -38.4387 -65.7885 -38.4387 -306.499 327.839 -65.7885 327.839 -43.756 GPRESSURE: 45038000 -133.748 71.1156 -110.552 -161.374 -145.117 379.545 -134.932 5.69857 -124.54 PRESSAVG: 45038000 1.29662 34.4141 -15.9954 34.4141 -10.6065 39.4521 -15.9954 39.4521 -28.9006 GPRESSAVG: 45038000 0.992295 35.0308 -17.3338 35.4842 -10.4023 39.7072 -16.2406 37.1626 -27.6525 TIMING: 45038000 CPU: 34784.6, 0.00832998/step Wall: 34784.6, 0.00832998/step, 11.4815 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45038000 1844.0752 10386.8304 6825.4179 83.6188 -67728.2046 -615.2047 0.0000 0.0000 21888.6264 -27314.8405 309.3192 -49203.4669 -27141.2020 310.3081 -151.0800 -134.4685 312061.5603 -12.7368 -12.3542 PRESSURE: 45038500 -308.441 -382.219 -23.4075 -382.219 198.182 567.573 -23.4075 567.573 695.155 GPRESSURE: 45038500 -81.4646 -477.074 233.25 -226.059 251.256 571.615 -145.118 480.733 480.111 PRESSAVG: 45038500 34.8861 -24.624 -8.35654 -24.624 46.1556 33.7149 -8.35654 33.7149 33.8363 GPRESSAVG: 45038500 35.0871 -25.8151 -7.28337 -25.8652 45.619 29.5512 -7.78286 33.9016 33.0697 TIMING: 45038500 CPU: 34788.8, 0.00836379/step Wall: 34788.8, 0.00836379/step, 11.5269 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45038500 1875.3590 10383.2042 6814.9202 79.9160 -67742.2912 -633.7642 0.0000 0.0000 21908.7054 -27313.9506 309.6030 -49222.6560 -27141.2958 310.4809 194.9652 216.6342 310722.8787 38.2927 37.9253 LDB: ============= START OF LOAD BALANCING ============== 34792.7 LDB: ============== END OF LOAD BALANCING =============== 34792.7 LDB: =============== DONE WITH MIGRATION ================ 34792.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34793.1 LDB: Largest compute 952 load 0.041153 is 13.8% of average load 0.297664 LDB: Average compute 0.010230 is 3.4% of average load 0.297664 LDB: TIME 34793.1 LOAD: AVG 0.297664 MAX 0.325327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34793.1 LOAD: AVG 0.297664 MAX 0.325327 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34793.1 LOAD: AVG 0.297664 MAX 0.313985 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34793.1 LDB: =============== DONE WITH MIGRATION ================ 34793.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45039000 150.709 -106.567 112.764 -106.567 -176.712 -185.426 112.764 -185.426 121.294 GPRESSURE: 45039000 167.686 -94.2811 94.5945 -119.369 -160.058 -22.7135 -14.979 -136.655 115.633 PRESSAVG: 45039000 -32.7144 -95.0001 84.9112 -95.0001 -10.8577 5.8863 84.9112 5.8863 -9.64435 GPRESSAVG: 45039000 -33.2488 -94.5095 84.4783 -94.9076 -10.2244 8.4762 86.507 5.31793 -8.74898 TIMING: 45039000 CPU: 34793, 0.00839853/step Wall: 34793, 0.00839853/step, 11.5736 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45039000 1884.9761 10405.1086 6794.6924 94.8354 -67794.3088 -597.5830 0.0000 0.0000 21764.2398 -27448.0396 307.5615 -49212.2793 -27282.6048 310.1831 31.7637 41.0868 311034.1293 -17.7388 -17.4074 PRESSURE: 45039500 663.512 -188.471 -325.99 -188.471 115.571 -237.702 -325.99 -237.702 210.431 GPRESSURE: 45039500 752.527 -220.207 -330.965 -347.624 55.3675 -263.01 -109.977 -158.168 232.261 PRESSAVG: 45039500 -63.619 -1.6525 58.6824 -1.6525 73.1729 18.6671 58.6824 18.6671 35.002 GPRESSAVG: 45039500 -62.0484 -4.29755 60.4983 -1.32579 72.3889 17.7624 56.8021 18.3211 33.8614 TIMING: 45039500 CPU: 34797.2, 0.00841185/step Wall: 34797.2, 0.00841185/step, 11.5908 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45039500 1892.8359 10099.8655 6778.7415 83.5189 -67840.6158 -656.1277 0.0000 0.0000 21976.7227 -27665.0589 310.5642 -49641.7816 -27498.4421 309.1207 329.8379 346.7186 309529.6547 14.8520 14.7340 WRITING COORDINATES TO DCD FILE AT STEP 45040000 WRITING COORDINATES TO RESTART FILE AT STEP 45040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45040000 205.28 1.86392 112.182 1.86392 408.189 254.964 112.182 254.964 -378.158 GPRESSURE: 45040000 39.8412 -54.7491 -8.36917 78.4077 408.979 278.581 144.485 327.345 -176.698 PRESSAVG: 45040000 -15.7997 7.97035 -14.8332 7.97035 13.1348 -70.5798 -14.8332 -70.5798 -11.0236 GPRESSAVG: 45040000 -15.858 6.49764 -15.163 10.2869 12.7785 -70.9679 -15.5933 -72.0704 -11.2257 TIMING: 45040000 CPU: 34801.4, 0.00843577/step Wall: 34801.4, 0.00843577/step, 11.6226 hours remaining, 3845.535156 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: 45040000 1865.8567 10344.4946 6779.5817 82.7305 -67949.2970 -564.4986 0.0000 0.0000 22088.1431 -27352.9889 312.1387 -49441.1319 -27177.0578 309.2525 78.4372 90.7073 310666.9392 -4.5628 -4.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45040000 LDB: ============= START OF LOAD BALANCING ============== 34806.2 LDB: ============== END OF LOAD BALANCING =============== 34806.2 LDB: =============== DONE WITH MIGRATION ================ 34806.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34806.5 LDB: Largest compute 144 load 0.039167 is 13.1% of average load 0.298382 LDB: Average compute 0.010248 is 3.4% of average load 0.298382 LDB: TIME 34806.5 LOAD: AVG 0.298382 MAX 0.319276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34806.5 LOAD: AVG 0.298382 MAX 0.319276 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34806.5 LOAD: AVG 0.298382 MAX 0.314636 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34806.5 LDB: =============== DONE WITH MIGRATION ================ 34806.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45040500 -142.619 337.926 47.8708 337.926 -182.227 -53.5918 47.8708 -53.5918 -45.7344 GPRESSURE: 45040500 -290.211 139.366 117.553 355.73 -9.51423 -92.9259 291.307 -68.0222 12.9212 PRESSAVG: 45040500 39.7963 18.3122 69.8774 18.3122 -4.03394 -23.6409 69.8774 -23.6409 -12.5075 GPRESSAVG: 45040500 39.8863 17.5811 71.4134 17.2685 -4.90807 -24.2452 68.5979 -21.2955 -12.6003 TIMING: 45040500 CPU: 34805.6, 0.00839115/step Wall: 34805.6, 0.00839115/step, 11.56 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45040500 1835.1975 10360.9587 6828.4073 72.0767 -68043.3558 -567.3632 0.0000 0.0000 22085.7412 -27428.3375 312.1048 -49514.0787 -27263.9589 310.0547 -123.5269 -95.6012 310177.6317 7.7516 7.4593 PRESSURE: 45041000 206.102 -352.439 -194.817 -352.439 -529.989 -582.152 -194.817 -582.152 -141.39 GPRESSURE: 45041000 134.011 -184.46 -273.663 -463.202 -432.749 -587.778 -158.491 -574.501 -162.741 PRESSAVG: 45041000 4.37821 35.7334 7.04092 35.7334 -53.0574 4.95797 7.04092 4.95797 -20.5555 GPRESSAVG: 45041000 4.36652 36.4876 6.82911 33.4346 -53.916 4.18818 6.57987 2.53097 -22.6253 TIMING: 45041000 CPU: 34809.8, 0.00831089/step Wall: 34809.8, 0.00831089/step, 11.4483 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45041000 1900.8137 10349.2338 6780.5051 69.2758 -67587.3877 -653.1179 0.0000 0.0000 21753.8512 -27386.8260 307.4147 -49140.6772 -27224.1753 308.9765 -155.0924 -153.8263 311263.4255 -23.0782 -24.0582 PRESSURE: 45041500 274.262 163.617 320.689 163.617 -447.575 -74.0826 320.689 -74.0826 141.352 GPRESSURE: 45041500 377.345 -20.5409 491.548 9.18532 -416.905 -161.005 99.4756 -79.3203 116.383 PRESSAVG: 45041500 95.4214 25.0874 34.8601 25.0874 -62.2768 -37.7624 34.8601 -37.7624 -10.7216 GPRESSAVG: 45041500 95.8284 24.1599 34.4247 24.9427 -63.1932 -36.3313 32.7692 -36.6272 -11.1631 TIMING: 45041500 CPU: 34814, 0.00833285/step Wall: 34814, 0.00833285/step, 11.4773 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45041500 1882.8328 10341.6633 6833.0245 80.4368 -67829.9205 -442.6222 0.0000 0.0000 21982.7860 -27151.7992 310.6498 -49134.5852 -26978.4014 310.3650 -10.6537 25.6079 312369.9755 7.4743 7.1574 LDB: ============= START OF LOAD BALANCING ============== 34819.5 LDB: ============== END OF LOAD BALANCING =============== 34819.5 LDB: =============== DONE WITH MIGRATION ================ 34819.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34819.9 LDB: Largest compute 144 load 0.040528 is 13.6% of average load 0.297512 LDB: Average compute 0.010227 is 3.4% of average load 0.297512 LDB: TIME 34819.9 LOAD: AVG 0.297512 MAX 0.320891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34819.9 LOAD: AVG 0.297512 MAX 0.320891 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34819.9 LOAD: AVG 0.297512 MAX 0.313602 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34819.9 LDB: =============== DONE WITH MIGRATION ================ 34819.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45042000 -73.3028 100.074 -391.649 100.074 87.063 264.555 -391.649 264.555 -226.305 GPRESSURE: 45042000 -237.275 121.992 -243.508 -147.836 193.052 225.702 -275.54 225.97 -129.735 PRESSAVG: 45042000 10.6987 -42.6691 -22.1347 -42.6691 -4.51575 -43.6235 -22.1347 -43.6235 18.0768 GPRESSAVG: 45042000 13.177 -40.9577 -21.5467 -42.6183 -6.66717 -44.5532 -20.5872 -44.2567 18.1123 TIMING: 45042000 CPU: 34818.1, 0.00836412/step Wall: 34818.1, 0.00836412/step, 11.5193 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45042000 1900.4455 10439.9923 6868.9989 86.8579 -67556.4386 -780.8753 0.0000 0.0000 21841.5002 -27199.5192 308.6533 -49041.0193 -27036.4141 311.0207 -70.8483 -57.9861 310299.9979 8.0866 8.2074 PRESSURE: 45042500 683.3 -261.515 377.486 -261.515 421.97 -3.94884 377.486 -3.94884 -187.779 GPRESSURE: 45042500 709.063 -348.716 312.002 -246.793 458.432 36.0428 294.478 140.636 -204.971 PRESSAVG: 45042500 71.8821 -34.2409 -11.4912 -34.2409 -60.2385 -6.17267 -11.4912 -6.17267 -16.5778 GPRESSAVG: 45042500 69.5172 -35.0634 -13.4082 -34.5768 -59.5142 -4.18908 -9.92881 -7.98956 -17.7709 TIMING: 45042500 CPU: 34822.3, 0.00829786/step Wall: 34822.3, 0.00829786/step, 11.4268 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45042500 1813.6283 10380.9241 6812.1415 90.0586 -67863.2852 -424.2345 0.0000 0.0000 21956.6239 -27234.1433 310.2801 -49190.7672 -27054.3516 310.9853 305.8307 320.8414 310876.1279 -1.6447 -2.5893 PRESSURE: 45043000 -233.261 198.98 154.96 198.98 -67.1027 -322.533 154.96 -322.533 -520.108 GPRESSURE: 45043000 -250.778 287.072 165.573 -69.7908 -36.2791 -156.415 76.1147 -255.328 -475.821 PRESSAVG: 45043000 35.3665 21.0335 -18.2405 21.0335 30.6939 -56.4906 -18.2405 -56.4906 2.43051 GPRESSAVG: 45043000 33.962 21.5843 -17.5403 21.5189 30.7713 -58.6524 -17.3158 -55.0171 3.01062 TIMING: 45043000 CPU: 34826.5, 0.00834441/step Wall: 34826.5, 0.00834442/step, 11.4898 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45043000 1901.0686 10234.2071 6826.4964 81.0556 -67595.2759 -604.1028 0.0000 0.0000 21839.8067 -27316.7442 308.6293 -49156.5510 -27138.1126 311.2040 -273.4905 -254.2926 311029.6086 22.8303 22.5813 PRESSURE: 45043500 -500.699 -31.5735 -248.658 -31.5735 399.97 140.942 -248.658 140.942 390.397 GPRESSURE: 45043500 -376.692 -94.35 -10.3632 -163.396 403.12 9.68024 -81.9114 42.6236 322.222 PRESSAVG: 45043500 36.0074 46.889 -5.27138 46.889 -40.9526 -25.9586 -5.27138 -25.9586 -27.9739 GPRESSAVG: 45043500 36.6736 47.1055 -4.03295 46.686 -41.2949 -27.4956 -5.4519 -26.0372 -26.6758 TIMING: 45043500 CPU: 34830.7, 0.00837813/step Wall: 34830.7, 0.00837813/step, 11.535 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45043500 1909.3580 10352.8534 6784.0291 70.1846 -67695.6892 -652.1834 0.0000 0.0000 21914.8566 -27316.5910 309.6899 -49231.4476 -27146.7534 309.9664 96.5562 116.2163 312170.0093 -10.9730 -10.4324 LDB: ============= START OF LOAD BALANCING ============== 34832.9 LDB: ============== END OF LOAD BALANCING =============== 34832.9 LDB: =============== DONE WITH MIGRATION ================ 34832.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34833.2 LDB: Largest compute 144 load 0.039982 is 13.5% of average load 0.296921 LDB: Average compute 0.010174 is 3.4% of average load 0.296921 LDB: TIME 34833.2 LOAD: AVG 0.296921 MAX 0.317246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34833.2 LOAD: AVG 0.296921 MAX 0.317246 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34833.2 LOAD: AVG 0.296921 MAX 0.313102 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34833.2 LDB: =============== DONE WITH MIGRATION ================ 34833.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45044000 221.386 -114.353 91.5782 -114.353 231.984 -174.806 91.5782 -174.806 298.304 GPRESSURE: 45044000 335.595 -8.74614 -48.1664 -143.47 211.742 66.3956 196.484 -207.77 325.619 PRESSAVG: 45044000 19.2238 16.3407 -9.79687 16.3407 -37.9244 4.83452 -9.79687 4.83452 43.6882 GPRESSAVG: 45044000 18.9222 18.5877 -7.62777 15.2935 -37.1971 7.44325 -9.58311 5.13303 44.2504 TIMING: 45044000 CPU: 34834.8, 0.00837554/step Wall: 34834.8, 0.00837554/step, 11.5303 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45044000 1874.8900 10291.8434 6829.7480 79.3484 -67736.3088 -612.9958 0.0000 0.0000 22074.9883 -27198.4864 311.9528 -49273.4747 -27021.5130 310.8677 250.5581 290.9854 311190.9885 8.3292 8.6585 PRESSURE: 45044500 4.6763 255.047 -46.2149 255.047 -254.603 -187.016 -46.2149 -187.016 182.258 GPRESSURE: 45044500 -49.7471 357.834 8.74612 -49.2826 -184.977 -147.41 -34.3812 -0.694768 252.166 PRESSAVG: 45044500 40.7833 33.1508 22.3207 33.1508 -63.8852 72.8256 22.3207 72.8256 2.86017 GPRESSAVG: 45044500 40.5762 29.5949 21.8969 33.6738 -63.27 69.8744 21.6039 71.396 1.07181 TIMING: 45044500 CPU: 34839, 0.00838166/step Wall: 34839, 0.00838166/step, 11.5376 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45044500 1896.8464 10477.1997 6828.5885 85.9713 -67533.3348 -629.0471 0.0000 0.0000 21942.4347 -26931.3413 310.0796 -48873.7760 -26769.0371 310.8177 -22.5565 5.8140 311295.2538 -6.7472 -7.2073 WRITING COORDINATES TO DCD FILE AT STEP 45045000 WRITING COORDINATES TO RESTART FILE AT STEP 45045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45045000 177.22 -27.4304 24.1529 -27.4304 164.753 81.052 24.1529 81.052 139.197 GPRESSURE: 45045000 312.036 22.4974 -79.8742 44.4263 113.423 -8.47535 106.986 203.288 150.786 PRESSAVG: 45045000 75.08 107.058 49.0976 107.058 -50.4986 41.5896 49.0976 41.5896 -11.9808 GPRESSAVG: 45045000 76.8181 108.034 50.1768 108.94 -52.6491 39.9736 50.2771 41.3768 -12.3076 TIMING: 45045000 CPU: 34843.2, 0.00838321/step Wall: 34843.2, 0.00838321/step, 11.5386 hours remaining, 3845.535156 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: 45045000 1823.2651 10220.6870 6807.0815 82.3434 -67552.4605 -753.7989 0.0000 0.0000 22012.4055 -27360.4770 311.0684 -49372.8825 -27186.6330 310.9415 160.3901 192.0819 310705.8046 4.2002 3.9538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45045000 LDB: ============= START OF LOAD BALANCING ============== 34846.3 LDB: ============== END OF LOAD BALANCING =============== 34846.3 LDB: =============== DONE WITH MIGRATION ================ 34846.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34846.6 LDB: Largest compute 754 load 0.038267 is 12.9% of average load 0.297490 LDB: Average compute 0.010200 is 3.4% of average load 0.297490 LDB: TIME 34846.6 LOAD: AVG 0.29749 MAX 0.319124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34846.6 LOAD: AVG 0.29749 MAX 0.319124 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34846.6 LOAD: AVG 0.29749 MAX 0.313297 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34846.6 LDB: =============== DONE WITH MIGRATION ================ 34846.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45045500 141.403 -79.9366 108.997 -79.9366 191.663 362.604 108.997 362.604 -285.875 GPRESSURE: 45045500 198.366 154.519 80.8361 -116.874 204.449 366.01 16.4358 377.722 -345.941 PRESSAVG: 45045500 2.71785 41.8856 -16.0265 41.8856 -0.305626 35.126 -16.0265 35.126 -7.06376 GPRESSAVG: 45045500 1.45794 41.1106 -17.2577 40.5541 -0.193279 36.7225 -18.3363 34.3617 -7.20466 TIMING: 45045500 CPU: 34847.4, 0.00841012/step Wall: 34847.4, 0.00841012/step, 11.5744 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45045500 1809.7626 10343.4018 6864.1368 86.4565 -67679.6592 -637.7299 0.0000 0.0000 22031.6424 -27181.9890 311.3403 -49213.6314 -27008.7895 310.6938 15.7304 18.9582 310286.3441 -1.5505 -1.9800 PRESSURE: 45046000 66.1003 -274.143 141.764 -274.143 287.868 187.587 141.764 187.587 -39.8018 GPRESSURE: 45046000 355.733 -270.973 173.418 -224.108 144.767 352.124 285.33 242.411 -118.263 PRESSAVG: 45046000 -51.9076 71.1981 59.0211 71.1981 59.9335 12.2012 59.0211 12.2012 8.92061 GPRESSAVG: 45046000 -51.3767 70.7102 58.4085 71.6539 59.5021 10.987 57.1856 9.42907 7.04354 TIMING: 45046000 CPU: 34851.6, 0.00835461/step Wall: 34851.6, 0.00835461/step, 11.4969 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45046000 1851.3892 10391.7517 6825.3952 83.1549 -67451.1630 -839.8243 0.0000 0.0000 21670.9547 -27468.3417 306.2432 -49139.2964 -27307.2774 311.0703 104.7221 127.4125 311608.4127 5.6488 5.0563 PRESSURE: 45046500 -118.604 -143.272 1.67829 -143.272 -607.628 -333.407 1.67829 -333.407 303.844 GPRESSURE: 45046500 -100.683 -203.877 61.2134 -1.86029 -521.191 -223.232 17.4311 -144.205 250.192 PRESSAVG: 45046500 -19.2915 44.4782 -1.15814 44.4782 28.8459 -11.1387 -1.15814 -11.1387 14.8349 GPRESSAVG: 45046500 -20.3339 45.8998 -0.661628 42.7393 28.0368 -8.84582 0.857737 -10.466 15.101 TIMING: 45046500 CPU: 34855.8, 0.00836285/step Wall: 34855.8, 0.00836285/step, 11.507 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45046500 1786.6652 10308.0373 6835.2795 80.3843 -67973.6046 -520.5888 0.0000 0.0000 22173.2927 -27310.5343 313.3420 -49483.8270 -27133.5718 309.8468 -140.7959 -123.8940 311836.2494 8.1298 7.6013 LDB: ============= START OF LOAD BALANCING ============== 34859.7 LDB: ============== END OF LOAD BALANCING =============== 34859.7 LDB: =============== DONE WITH MIGRATION ================ 34859.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34860 LDB: Largest compute 138 load 0.039149 is 13.2% of average load 0.296164 LDB: Average compute 0.010185 is 3.4% of average load 0.296164 LDB: TIME 34860 LOAD: AVG 0.296164 MAX 0.319738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34860 LOAD: AVG 0.296164 MAX 0.319738 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34860 LOAD: AVG 0.296164 MAX 0.311841 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34860 LDB: =============== DONE WITH MIGRATION ================ 34860 Info: useSync: 1 useProxySync: 0 PRESSURE: 45047000 -176.973 -122.111 38.3445 -122.111 -274.483 223.347 38.3445 223.347 -25.7746 GPRESSURE: 45047000 -186.441 202.296 132.179 -174.44 -104.283 268.307 -51.7244 123.022 -19.6637 PRESSAVG: 45047000 4.72892 39.9115 -50.8652 39.9115 -13.7238 26.6495 -50.8652 26.6495 0.94314 GPRESSAVG: 45047000 4.25739 38.7795 -52.482 39.3934 -12.5367 23.7571 -52.2875 29.1284 0.874791 TIMING: 45047000 CPU: 34860, 0.00839084/step Wall: 34860, 0.00839084/step, 11.5444 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45047000 1887.6524 10253.9128 6835.7457 95.6347 -67942.3458 -498.9735 0.0000 0.0000 21985.2537 -27383.1199 310.6847 -49368.3736 -27207.3274 310.1804 -159.0770 -103.4624 311535.6011 -2.6839 -2.4682 PRESSURE: 45047500 443.48 188.883 -98.0193 188.883 20.0533 -125.558 -98.0193 -125.558 822.412 GPRESSURE: 45047500 587.248 184.026 15.8725 220.709 -18.1217 2.65773 -218.448 -78.5633 749.292 PRESSAVG: 45047500 -39.0567 -29.1785 2.23832 -29.1785 -28.5106 40.5727 2.23832 40.5727 -4.79543 GPRESSAVG: 45047500 -39.8181 -29.9742 3.01165 -28.8103 -27.7475 40.4997 -0.408136 40.8533 -3.4012 TIMING: 45047500 CPU: 34864.2, 0.00833573/step Wall: 34864.2, 0.00833573/step, 11.4674 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45047500 1853.4993 10339.6548 6866.4087 83.6626 -67717.1816 -642.9339 0.0000 0.0000 21847.6013 -27369.2888 308.7395 -49216.8901 -27202.9530 309.7791 428.6484 439.4730 310175.7411 -24.1209 -23.6556 PRESSURE: 45048000 -314.124 -117.83 -247.118 -117.83 44.1092 95.0581 -247.118 95.0581 -602.73 GPRESSURE: 45048000 -220.137 -174.071 -413.74 -128.204 -56.9901 170.129 -226.577 7.32041 -522.212 PRESSAVG: 45048000 -14.8908 -24.7414 -19.8523 -24.7414 54.7428 -4.12783 -19.8523 -4.12783 -3.21118 GPRESSAVG: 45048000 -15.6577 -25.3253 -20.1124 -24.6718 56.2233 -4.44273 -16.9652 -5.46325 -3.29023 TIMING: 45048000 CPU: 34868.3, 0.00833115/step Wall: 34868.3, 0.00833115/step, 11.46 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45048000 1850.1091 10475.7631 6793.3426 87.4791 -68024.7874 -451.9415 0.0000 0.0000 22009.9463 -27260.0887 311.0337 -49270.0350 -27093.0488 309.8904 -290.9149 -266.4466 311941.0256 12.2136 12.4251 LDB: ============= START OF LOAD BALANCING ============== 34873.1 LDB: ============== END OF LOAD BALANCING =============== 34873.1 LDB: =============== DONE WITH MIGRATION ================ 34873.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34873.4 LDB: Largest compute 952 load 0.039077 is 13.2% of average load 0.295825 LDB: Average compute 0.010151 is 3.4% of average load 0.295825 LDB: TIME 34873.4 LOAD: AVG 0.295825 MAX 0.317722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34873.4 LOAD: AVG 0.295825 MAX 0.317722 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34873.4 LOAD: AVG 0.295825 MAX 0.311895 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34873.4 LDB: =============== DONE WITH MIGRATION ================ 34873.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45048500 467.395 -284.183 200.767 -284.183 0.773193 500.353 200.767 500.353 -418.186 GPRESSURE: 45048500 534.504 -257.356 153.791 -377.414 9.58032 342.312 106.862 471.845 -383.801 PRESSAVG: 45048500 -49.9152 2.88974 -63.0154 2.88974 50.4002 -0.316639 -63.0154 -0.316639 -9.27093 GPRESSAVG: 45048500 -51.1867 1.94004 -61.6325 3.30143 52.2615 -1.45881 -64.4116 0.450033 -10.1592 TIMING: 45048500 CPU: 34872.5, 0.00837066/step Wall: 34872.5, 0.00837066/step, 11.5131 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45048500 1872.2563 10217.8210 6816.1469 89.1724 -67989.3692 -319.1418 0.0000 0.0000 21971.6514 -27341.4630 310.4925 -49313.1144 -27167.4023 309.8996 16.6610 53.4279 312731.9949 -2.9286 -3.0281 PRESSURE: 45049000 -108.718 -24.3681 -111.598 -24.3681 -238.593 266.03 -111.598 266.03 -467.868 GPRESSURE: 45049000 -167.438 62.4072 -104.402 69.8787 -287.976 344.551 -366.018 97.0825 -350.313 PRESSAVG: 45049000 -52.0445 53.6081 5.28852 53.6081 13.1914 24.1253 5.28852 24.1253 -9.01802 GPRESSAVG: 45049000 -50.8692 53.7475 4.48283 53.8552 12.2801 25.7024 5.14445 24.0191 -6.86621 TIMING: 45049000 CPU: 34876.6, 0.00829027/step Wall: 34876.6, 0.00829027/step, 11.4014 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45049000 1865.6705 10398.9276 6914.3821 89.1778 -67781.2799 -639.7800 0.0000 0.0000 21965.6952 -27187.2067 310.4083 -49152.9019 -27011.4949 309.4073 -271.7261 -268.5756 312463.7077 -15.9570 -15.1518 PRESSURE: 45049500 -661.523 -147.853 -164.998 -147.853 -446.182 -187.135 -164.998 -187.135 -702.061 GPRESSURE: 45049500 -651.539 -58.0977 -146.588 -240.688 -382.102 -218.242 39.2867 -26.7332 -761.557 PRESSAVG: 45049500 11.5271 95.8212 -27.2482 95.8212 18.8288 39.5874 -27.2482 39.5874 16.1209 GPRESSAVG: 45049500 13.2057 95.935 -28.5055 95.0552 19.9228 38.2275 -28.5147 41.865 13.9059 TIMING: 45049500 CPU: 34880.8, 0.00831288/step Wall: 34880.8, 0.00831288/step, 11.4314 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45049500 1851.3339 10313.7124 6868.7125 78.2397 -67537.8754 -687.8210 0.0000 0.0000 22191.0873 -26922.6105 313.5935 -49113.6978 -26742.6029 311.1473 -603.2553 -598.3995 312762.8242 15.4923 15.6781 LDB: ============= START OF LOAD BALANCING ============== 34886.4 LDB: ============== END OF LOAD BALANCING =============== 34886.4 LDB: =============== DONE WITH MIGRATION ================ 34886.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34886.7 LDB: Largest compute 754 load 0.039575 is 13.3% of average load 0.297512 LDB: Average compute 0.010197 is 3.4% of average load 0.297512 LDB: TIME 34886.7 LOAD: AVG 0.297512 MAX 0.322603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34886.7 LOAD: AVG 0.297512 MAX 0.322603 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34886.7 LOAD: AVG 0.297512 MAX 0.313535 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34886.7 LDB: =============== DONE WITH MIGRATION ================ 34886.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45050000 WRITING COORDINATES TO RESTART FILE AT STEP 45050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45050000 335.4 134.685 115.471 134.685 52.5648 -422.346 115.471 -422.346 -1120.08 GPRESSURE: 45050000 346.961 143.496 -54.1002 32.2184 114.92 -357.815 147.868 -275.051 -1133.23 PRESSAVG: 45050000 15.9884 -3.94379 -39.1001 -3.94379 -17.6465 -2.63159 -39.1001 -2.63159 12.8177 GPRESSAVG: 45050000 14.3527 -4.12619 -38.3435 -3.97861 -18.5006 -0.308212 -38.0735 -2.24613 11.4734 TIMING: 45050000 CPU: 34885, 0.00838698/step Wall: 34885, 0.00838699/step, 11.5321 hours remaining, 3845.535156 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: 45050000 1895.1885 10463.6083 6857.6630 79.6421 -67802.0676 -597.8391 0.0000 0.0000 22018.7853 -27085.0195 311.1586 -49103.8048 -26914.5581 312.2809 -244.0379 -223.7817 311731.3964 3.7198 2.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45050000 PRESSURE: 45050500 -620.853 -20.427 -159.728 -20.427 -239.292 -182.793 -159.728 -182.793 -579.001 GPRESSURE: 45050500 -451.748 -88.6453 -70.3721 8.81317 -389.5 -155.696 -66.9164 22.6204 -602.055 PRESSAVG: 45050500 -17.8064 -18.6057 79.6288 -18.6057 17.7763 -14.4084 79.6288 -14.4084 5.78593 GPRESSAVG: 45050500 -16.4016 -19.9758 78.7854 -18.0559 16.4575 -14.556 78.8426 -14.1237 5.65241 TIMING: 45050500 CPU: 34889.2, 0.00836281/step Wall: 34889.2, 0.0083628/step, 11.4977 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45050500 1856.7040 10396.0006 6907.7794 86.4029 -67720.7030 -725.6817 0.0000 0.0000 21969.6025 -27229.8953 310.4635 -49199.4978 -27061.3364 310.7927 -479.7154 -481.1009 312336.3418 1.9186 1.9028 PRESSURE: 45051000 260.293 73.5526 8.66519 73.5526 618.944 -133.56 8.66519 -133.56 -386.045 GPRESSURE: 45051000 447.14 188.912 -66.484 -72.5773 536.636 -193.289 -64.6295 -222.713 -447.007 PRESSAVG: 45051000 60.1261 28.4318 29.0266 28.4318 -1.79654 -120.541 29.0266 -120.541 20.5952 GPRESSAVG: 45051000 61.0181 29.6452 31.0424 28.778 -2.3668 -122.143 29.1398 -121.358 21.8706 TIMING: 45051000 CPU: 34893.4, 0.00836967/step Wall: 34893.4, 0.00836967/step, 11.506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45051000 1885.9111 10321.1634 6857.6539 89.4111 -67906.7981 -400.1657 0.0000 0.0000 22104.5492 -27048.2750 312.3705 -49152.8242 -26868.7777 311.9255 164.3975 178.9228 311214.8752 26.3083 26.8406 PRESSURE: 45051500 579.435 257.707 -241.043 257.707 406.425 -146.428 -241.043 -146.428 1037.9 GPRESSURE: 45051500 634.381 213.981 -195.941 188.35 401.801 -82.0879 -151.289 -291.55 1020.49 PRESSAVG: 45051500 -58.4694 31.5705 -50.0096 31.5705 7.36066 -43.8739 -50.0096 -43.8739 0.558882 GPRESSAVG: 45051500 -59.0615 30.6651 -48.743 30.0451 7.90502 -42.7965 -49.1023 -44.1094 0.00408469 TIMING: 45051500 CPU: 34897.6, 0.0083798/step Wall: 34897.6, 0.0083798/step, 11.5187 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45051500 1874.1431 10306.9507 6839.5080 86.5193 -67971.8286 -276.1656 0.0000 0.0000 21979.8310 -27161.0421 310.6081 -49140.8731 -26986.2054 310.3312 674.5871 685.5579 310747.2163 -16.8500 -17.0508 LDB: ============= START OF LOAD BALANCING ============== 34899.8 LDB: ============== END OF LOAD BALANCING =============== 34899.8 LDB: =============== DONE WITH MIGRATION ================ 34899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34900.1 LDB: Largest compute 2951 load 0.038724 is 13.0% of average load 0.297102 LDB: Average compute 0.010198 is 3.4% of average load 0.297102 LDB: TIME 34900.1 LOAD: AVG 0.297102 MAX 0.326087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34900.1 LOAD: AVG 0.297102 MAX 0.326087 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34900.1 LOAD: AVG 0.297102 MAX 0.313385 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34900.1 LDB: =============== DONE WITH MIGRATION ================ 34900.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45052000 -155.173 254.279 121.575 254.279 -21.1871 -135.795 121.575 -135.795 414.085 GPRESSURE: 45052000 -32.9104 183.483 79.1071 71.9343 31.4363 -130.519 133.532 -104.365 285.493 PRESSAVG: 45052000 -94.7663 67.0289 22.0332 67.0289 72.4469 -53.245 22.0332 -53.245 20.9956 GPRESSAVG: 45052000 -96.0382 68.3988 21.4494 68.7654 71.6984 -52.0548 22.5998 -53.3431 20.5309 TIMING: 45052000 CPU: 34901.8, 0.00840114/step Wall: 34901.8, 0.00840114/step, 11.5469 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45052000 1874.9999 10467.9019 6857.3654 78.6939 -67637.5846 -610.4165 0.0000 0.0000 21825.2771 -27143.7630 308.4240 -48969.0401 -26983.4016 310.4496 79.2416 94.6728 311977.1342 -0.4413 -1.2696 PRESSURE: 45052500 291.149 -176.75 -54.3237 -176.75 384.346 -18.0922 -54.3237 -18.0922 -123.583 GPRESSURE: 45052500 140.645 68.9043 -192.066 -145.705 334.237 -10.6606 -159.386 -204.605 72.1139 PRESSAVG: 45052500 -22.5829 65.8028 -6.96542 65.8028 -16.7233 -6.58505 -6.96542 -6.58505 -21.1857 GPRESSAVG: 45052500 -21.2973 65.1676 -7.97553 66.332 -15.8561 -7.75389 -8.24795 -6.16459 -20.7228 TIMING: 45052500 CPU: 34905.9, 0.0083796/step Wall: 34905.9, 0.0083796/step, 11.5161 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45052500 1912.8992 10405.1200 6840.4749 83.1662 -67933.6605 -416.5004 0.0000 0.0000 21848.8587 -27259.6420 308.7573 -49108.5006 -27089.5512 310.3589 183.9706 182.3320 311474.4545 -20.1640 -19.2921 PRESSURE: 45053000 -312.374 -338.353 -216.456 -338.353 174.847 320.668 -216.456 320.668 194.989 GPRESSURE: 45053000 -234.864 -313.106 -328.841 -271.117 208.186 246.343 -86.1908 138.269 129.565 PRESSAVG: 45053000 12.6115 9.39426 -56.4209 9.39426 -39.7984 -16.0419 -56.4209 -16.0419 14.1691 GPRESSAVG: 45053000 12.2855 9.79403 -56.3308 9.54557 -37.9147 -14.8978 -55.327 -16.3176 13.5208 TIMING: 45053000 CPU: 34910.1, 0.00834275/step Wall: 34910.1, 0.00834275/step, 11.4643 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45053000 1838.5288 10253.9974 6874.4100 81.9588 -67769.9312 -411.8689 0.0000 0.0000 21978.6792 -27154.2258 310.5918 -49132.9051 -26977.8876 309.9682 19.1542 34.2956 311985.8342 -4.3393 -4.0361 LDB: ============= START OF LOAD BALANCING ============== 34913.2 LDB: ============== END OF LOAD BALANCING =============== 34913.2 LDB: =============== DONE WITH MIGRATION ================ 34913.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34913.5 LDB: Largest compute 754 load 0.038209 is 12.9% of average load 0.295732 LDB: Average compute 0.010172 is 3.4% of average load 0.295732 LDB: TIME 34913.5 LOAD: AVG 0.295732 MAX 0.317258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34913.5 LOAD: AVG 0.295732 MAX 0.317258 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34913.5 LOAD: AVG 0.295732 MAX 0.311489 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34913.5 LDB: =============== DONE WITH MIGRATION ================ 34913.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45053500 -655.637 45.946 288.671 45.946 95.7999 190.154 288.671 190.154 -768.123 GPRESSURE: 45053500 -460.553 206.254 92.1263 57.3415 62.1845 149.152 414.999 186.059 -852.94 PRESSAVG: 45053500 -16.8077 -2.06009 -0.43917 -2.06009 87.4491 -15.8842 -0.43917 -15.8842 15.0875 GPRESSAVG: 45053500 -15.5728 -2.70528 -0.506991 -4.19124 86.4181 -17.6329 -0.186755 -14.4418 14.5189 TIMING: 45053500 CPU: 34914.3, 0.00834482/step Wall: 34914.3, 0.00834482/step, 11.466 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45053500 1880.4259 10302.5297 6874.8531 88.1460 -67673.4330 -602.1794 0.0000 0.0000 22003.3739 -27126.2837 310.9408 -49129.6576 -26943.6192 310.9183 -442.6533 -417.1026 312974.2173 28.5763 28.4547 PRESSURE: 45054000 -858.35 -13.4849 47.7379 -13.4849 -661.954 27.3858 47.7379 27.3858 89.8679 GPRESSURE: 45054000 -801.119 -32.4366 129.19 -52.4666 -567.969 -63.1874 -7.88707 124.919 3.62609 PRESSAVG: 45054000 5.64321 49.1945 41.7657 49.1945 -38.8402 14.5884 41.7657 14.5884 -19.6321 GPRESSAVG: 45054000 5.30073 48.3501 40.1268 50.3274 -38.8034 13.1954 40.6638 14.5032 -20.8258 TIMING: 45054000 CPU: 34918.5, 0.00837497/step Wall: 34918.5, 0.00837497/step, 11.5063 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45054000 1864.2095 10245.6874 6922.7620 83.3863 -67759.8764 -648.3320 0.0000 0.0000 21826.9180 -27465.2451 308.4472 -49292.1631 -27290.8658 309.1979 -476.8120 -455.1539 311450.1184 -17.6097 -18.1095 PRESSURE: 45054500 -318.998 362.441 311.549 362.441 -67.6525 419.026 311.549 419.026 -225.065 GPRESSURE: 45054500 -392.751 293.624 221.476 214.042 127.427 285.908 130.802 155.434 -267.5 PRESSAVG: 45054500 3.39096 26.4041 -21.1066 26.4041 58.4744 -15.8056 -21.1066 -15.8056 1.87478 GPRESSAVG: 45054500 2.03922 28.6523 -19.3342 24.7446 59.2623 -14.6194 -22.4154 -14.4266 3.16075 TIMING: 45054500 CPU: 34922.7, 0.00835219/step Wall: 34922.7, 0.00835219/step, 11.4738 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45054500 1885.6709 10297.4862 6860.7618 82.2833 -67499.1620 -835.9517 0.0000 0.0000 21827.2401 -27381.6714 308.4518 -49208.9115 -27213.8112 308.8265 -203.9051 -177.6079 310758.2292 21.2467 21.4874 LDB: ============= START OF LOAD BALANCING ============== 34926.5 LDB: ============== END OF LOAD BALANCING =============== 34926.5 LDB: =============== DONE WITH MIGRATION ================ 34926.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34926.9 LDB: Largest compute 3186 load 0.038103 is 12.8% of average load 0.296809 LDB: Average compute 0.010203 is 3.4% of average load 0.296809 LDB: TIME 34926.9 LOAD: AVG 0.296809 MAX 0.315869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34926.9 LOAD: AVG 0.296809 MAX 0.315869 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34926.9 LOAD: AVG 0.296809 MAX 0.312773 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34926.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34926.9 PRESSURE: 45055000 223.317 -189.638 -341.476 -189.638 547.065 2.70474 -341.476 2.70474 722.197 GPRESSURE: 45055000 343.331 -294.74 -372.088 -342.118 553.549 16.9742 -205.557 37.1991 654.705 PRESSAVG: 45055000 -80.8715 41.8807 -28.7083 41.8807 61.3224 51.8342 -28.7083 51.8342 -9.76719 GPRESSAVG: 45055000 -77.1001 42.4875 -30.683 42.4506 61.0674 51.0755 -29.5207 51.211 -10.0272 TIMING: 45055000 CPU: 34926.8, 0.00836144/step Wall: 34926.8, 0.00836144/step, 11.4854 hours remaining, 3845.535156 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: 45055000 1875.4447 10300.5126 6850.7111 83.2946 -67907.4354 -462.4221 0.0000 0.0000 21935.3561 -27324.5384 309.9796 -49259.8945 -27157.6452 309.5235 497.5263 517.1950 311593.3924 -9.7721 -8.6866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45055000 WRITING COORDINATES TO DCD FILE AT STEP 45055000 WRITING COORDINATES TO RESTART FILE AT STEP 45055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45055500 -483.454 311.454 -410.497 311.454 519.254 127.827 -410.497 127.827 63.1989 GPRESSURE: 45055500 -201.175 152.923 -267.503 351.66 424.499 166.517 -292.932 2.80639 7.10898 PRESSAVG: 45055500 31.0233 25.9507 20.797 25.9507 4.09246 -25.9449 20.797 -25.9449 38.896 GPRESSAVG: 45055500 30.2578 24.5001 21.176 26.9639 7.22658 -26.1992 21.0371 -28.0444 39.1699 TIMING: 45055500 CPU: 34931, 0.00837602/step Wall: 34931, 0.00837602/step, 11.5042 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45055500 1879.8069 10317.7015 6777.4979 77.2558 -68002.3397 -608.3779 0.0000 0.0000 21753.5660 -27804.8894 307.4106 -49558.4555 -27635.8621 308.1564 32.9996 76.8111 311297.7486 24.6706 25.5514 PRESSURE: 45056000 -123.875 314.866 -241.717 314.866 639.447 122.295 -241.717 122.295 -122.689 GPRESSURE: 45056000 -120.021 214.165 -183.165 173.972 737.684 151.696 -61.8844 86.6843 -142.552 PRESSAVG: 45056000 6.42157 15.0633 -72.6668 15.0633 11.07 -6.72657 -72.6668 -6.72657 5.83357 GPRESSAVG: 45056000 4.72042 14.7634 -72.5268 14.8886 9.59101 -5.70276 -72.6414 -6.08385 6.28288 TIMING: 45056000 CPU: 34935.2, 0.00841673/step Wall: 34935.2, 0.00841673/step, 11.559 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45056000 1889.4302 10257.6284 6892.2557 81.7157 -67993.5017 -553.3772 0.0000 0.0000 21898.5623 -27527.2865 309.4596 -49425.8488 -27353.9589 307.9419 130.9613 158.3703 308391.6642 7.7750 6.8648 LDB: ============= START OF LOAD BALANCING ============== 34940 LDB: ============== END OF LOAD BALANCING =============== 34940 LDB: =============== DONE WITH MIGRATION ================ 34940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34940.3 LDB: Largest compute 2951 load 0.038400 is 12.9% of average load 0.296658 LDB: Average compute 0.010202 is 3.4% of average load 0.296658 LDB: TIME 34940.3 LOAD: AVG 0.296658 MAX 0.319629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34940.3 LOAD: AVG 0.296658 MAX 0.319629 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34940.3 LOAD: AVG 0.296658 MAX 0.312736 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34940.3 LDB: =============== DONE WITH MIGRATION ================ 34940.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45056500 337.725 -201.105 -141.179 -201.105 273.602 -142.374 -141.179 -142.374 350.88 GPRESSURE: 45056500 330.983 -291.474 -27.9073 -239.844 286.633 -128.604 -61.992 -173.039 370.662 PRESSAVG: 45056500 -56.6957 -15.6282 -15.2577 -15.6282 65.29 -50.5076 -15.2577 -50.5076 -5.88643 GPRESSAVG: 45056500 -57.0046 -14.9113 -15.4313 -16.9712 65.9269 -51.6273 -17.1683 -52.159 -6.66053 TIMING: 45056500 CPU: 34939.4, 0.00839292/step Wall: 34939.4, 0.00839292/step, 11.5251 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45056500 1847.9441 10306.8901 6852.2025 83.9895 -67699.7932 -433.2913 0.0000 0.0000 21955.4251 -27086.6332 310.2632 -49042.0584 -26913.3764 309.9393 320.7356 329.4259 311778.6848 0.9026 0.7539 PRESSURE: 45057000 262.09 51.8582 312.944 51.8582 137.356 -241.716 312.944 -241.716 -432.984 GPRESSURE: 45057000 114.745 131.839 311.441 196.499 309.914 -113.693 12.7672 -354.371 -405.219 PRESSAVG: 45057000 -80.8859 21.7627 -24.5816 21.7627 102.971 -24.8458 -24.5816 -24.8458 -20.4319 GPRESSAVG: 45057000 -78.8757 21.9928 -24.0137 21.0895 101.443 -23.3934 -26.4888 -23.5797 -21.1017 TIMING: 45057000 CPU: 34943.6, 0.00838758/step Wall: 34943.6, 0.00838758/step, 11.5166 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45057000 1834.6589 10535.9101 6823.4340 75.1897 -67486.3391 -791.6286 0.0000 0.0000 21822.6723 -27186.1026 308.3872 -49008.7750 -27016.5657 310.7155 -11.1790 6.4799 311623.6871 0.5511 0.4884 PRESSURE: 45057500 192.815 -134.627 238.984 -134.627 209.56 -233.741 238.984 -233.741 -84.1584 GPRESSURE: 45057500 179.719 -116.062 190.44 -99.1988 196.599 -154.864 243.29 -197.742 -37.0002 PRESSAVG: 45057500 -27.7973 34.5805 -25.016 34.5805 52.764 -55.2419 -25.016 -55.2419 -1.4587 GPRESSAVG: 45057500 -27.7205 36.4035 -24.8494 32.8408 53.4649 -57.0206 -24.0858 -56.133 -2.61836 TIMING: 45057500 CPU: 34947.8, 0.00837081/step Wall: 34947.8, 0.0083708/step, 11.4924 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45057500 1906.3723 10349.6994 6863.9784 89.1458 -67997.3316 -477.9202 0.0000 0.0000 21860.8939 -27405.1622 308.9273 -49266.0560 -27232.8993 309.5624 106.0721 113.1060 310987.9976 7.8360 7.7087 LDB: ============= START OF LOAD BALANCING ============== 34953.4 LDB: ============== END OF LOAD BALANCING =============== 34953.4 LDB: =============== DONE WITH MIGRATION ================ 34953.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34953.7 LDB: Largest compute 754 load 0.040215 is 13.6% of average load 0.296014 LDB: Average compute 0.010186 is 3.4% of average load 0.296014 LDB: TIME 34953.7 LOAD: AVG 0.296014 MAX 0.314714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34953.7 LOAD: AVG 0.296014 MAX 0.314714 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34953.7 LOAD: AVG 0.296014 MAX 0.312106 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34953.7 LDB: =============== DONE WITH MIGRATION ================ 34953.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45058000 -98.0915 -328.142 257.26 -328.142 -6.93391 246.998 257.26 246.998 623.633 GPRESSURE: 45058000 -111.8 -286.945 181.045 -188.899 78.5659 374.763 355.085 287.927 603.269 PRESSAVG: 45058000 -15.6293 35.3042 -7.16507 35.3042 27.4567 17.4046 -7.16507 17.4046 11.1042 GPRESSAVG: 45058000 -17.5198 33.8986 -8.8877 38.7389 28.08 17.8259 -8.33769 16.8804 11.5526 TIMING: 45058000 CPU: 34952, 0.00839453/step Wall: 34952, 0.00839453/step, 11.5238 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45058000 1832.9507 10333.2134 6862.7226 72.7629 -67715.4435 -595.2726 0.0000 0.0000 21953.2787 -27255.7880 310.2329 -49209.0667 -27075.3517 309.8783 172.8693 190.0116 311882.6301 7.6439 7.3709 PRESSURE: 45058500 -74.9516 77.7314 594.826 77.7314 23.5318 -48.8947 594.826 -48.8947 218.981 GPRESSURE: 45058500 100.149 138.131 560.8 212.599 10.803 121.411 618.544 -2.93327 104.929 PRESSAVG: 45058500 -8.95471 -53.9636 -8.94847 -53.9636 26.3094 21.9157 -8.94847 21.9157 -14.4153 GPRESSAVG: 45058500 -8.00543 -53.3931 -8.22362 -55.9584 27.3221 25.3815 -7.09122 18.9715 -16.0368 TIMING: 45058500 CPU: 34956.2, 0.00837408/step Wall: 34956.2, 0.00837408/step, 11.4946 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45058500 1869.5899 10236.0091 6849.6206 85.4448 -67966.4220 -479.2128 0.0000 0.0000 21853.5083 -27551.4622 308.8230 -49404.9705 -27383.2387 308.9567 55.8536 71.9604 311861.4377 0.9798 1.0933 PRESSURE: 45059000 -458.74 131.893 258.315 131.893 -252.887 -4.91176 258.315 -4.91176 -331.936 GPRESSURE: 45059000 -504.053 123.307 261.115 -78.8159 -245.33 -18.5424 287.342 -67.2131 -196.412 PRESSAVG: 45059000 -10.4076 -6.31021 28.4153 -6.31021 98.7152 20.8351 28.4153 20.8351 25.3052 GPRESSAVG: 45059000 -12.234 -6.61805 27.9672 -5.91304 99.0892 20.4561 25.8377 19.8863 26.2362 TIMING: 45059000 CPU: 34960.4, 0.00834225/step Wall: 34960.4, 0.00834225/step, 11.4497 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45059000 1951.8006 10390.6122 6831.2538 80.4816 -67638.0075 -717.3566 0.0000 0.0000 21705.1748 -27396.0411 306.7268 -49101.2159 -27232.8256 309.2786 -347.8541 -315.2651 312177.3468 37.8709 37.6972 PRESSURE: 45059500 -275.897 155.402 405.922 155.402 291.252 -224.273 405.922 -224.273 -733.99 GPRESSURE: 45059500 -141.503 292.379 457.219 -8.94682 159.352 -238.961 389.75 -277.314 -643.262 PRESSAVG: 45059500 -77.9926 36.391 43.4517 36.391 9.80853 -45.3345 43.4517 -45.3345 1.29941 GPRESSAVG: 45059500 -76.5598 36.6998 43.7697 37.9507 9.40702 -45.1697 44.2908 -46.448 1.57588 TIMING: 45059500 CPU: 34964.5, 0.00835487/step Wall: 34964.5, 0.00835488/step, 11.4659 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45059500 1912.1703 10223.3894 6876.3683 93.3959 -67896.3627 -540.9713 0.0000 0.0000 22020.4937 -27311.5165 311.1827 -49332.0101 -27141.9471 310.0606 -239.5448 -208.4712 310534.2282 -22.2949 -21.8590 LDB: ============= START OF LOAD BALANCING ============== 34966.8 LDB: ============== END OF LOAD BALANCING =============== 34966.8 LDB: =============== DONE WITH MIGRATION ================ 34966.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34967.1 LDB: Largest compute 138 load 0.036814 is 12.4% of average load 0.297159 LDB: Average compute 0.010198 is 3.4% of average load 0.297159 LDB: TIME 34967.1 LOAD: AVG 0.297159 MAX 0.318535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34967.1 LOAD: AVG 0.297159 MAX 0.318535 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34967.1 LOAD: AVG 0.297159 MAX 0.312145 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34967.1 LDB: =============== DONE WITH MIGRATION ================ 34967.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45060000 WRITING COORDINATES TO RESTART FILE AT STEP 45060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45060000 -554.95 -306.266 -175.057 -306.266 -760.932 80.5114 -175.057 80.5114 125.267 GPRESSURE: 45060000 -659.91 -228.992 -272.754 -337.705 -702.871 204.508 57.2016 196.103 139.024 PRESSAVG: 45060000 -43.0131 10.9557 28.256 10.9557 12.6941 -14.539 28.256 -14.539 5.81114 GPRESSAVG: 45060000 -43.0577 14.1813 27.8443 7.65631 13.7084 -15.6851 29.9026 -13.7354 7.32419 TIMING: 45060000 CPU: 34968.7, 0.0083433/step Wall: 34968.7, 0.00834329/step, 11.4489 hours remaining, 3845.535156 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: 45060000 1866.5425 10381.9110 6831.1452 82.3370 -67697.6774 -674.5507 0.0000 0.0000 21747.1106 -27463.1819 307.3194 -49210.2925 -27285.8210 308.9584 -396.8718 -407.9191 311409.7990 -8.1693 -7.3417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45060000 PRESSURE: 45060500 131.387 -157.533 -196.263 -157.533 285.316 155.6 -196.263 155.6 -423.167 GPRESSURE: 45060500 174.259 -236.714 -304.614 -186.517 281.998 277.032 -98.7273 19.2778 -456.909 PRESSAVG: 45060500 -10.1839 4.17659 21.2165 4.17659 21.6116 36.8142 21.2165 36.8142 -1.35917 GPRESSAVG: 45060500 -10.429 3.61397 21.7406 5.96246 21.3554 35.5441 21.5611 35.64 0.490802 TIMING: 45060500 CPU: 34972.9, 0.00839049/step Wall: 34972.9, 0.00839049/step, 11.5125 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45060500 1811.6962 10232.7394 6870.1040 87.6004 -67632.0131 -755.7989 0.0000 0.0000 21998.3101 -27387.3619 310.8692 -49385.6721 -27224.8537 309.5077 -2.1545 -0.2173 311130.0006 3.3562 3.8057 PRESSURE: 45061000 90.7134 179.883 77.8536 179.883 46.5554 -179.26 77.8536 -179.26 -1.40969 GPRESSURE: 45061000 73.5147 88.8986 156.976 179.766 246.438 -161.285 -218.383 -212.804 -25.7188 PRESSAVG: 45061000 -3.33666 32.8418 30.506 32.8418 -11.054 -51.3939 30.506 -51.3939 4.76012 GPRESSAVG: 45061000 -5.06341 32.997 31.9555 32.2601 -12.8671 -50.3195 29.4318 -50.8111 5.64622 TIMING: 45061000 CPU: 34977.1, 0.0084406/step Wall: 34977.1, 0.0084406/step, 11.58 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45061000 1889.1268 10147.2737 6826.1885 80.9289 -67605.3933 -684.4622 0.0000 0.0000 21940.5493 -27405.7882 310.0530 -49346.3376 -27232.5751 309.2206 45.2864 98.0778 311547.5411 -3.2102 -4.0948 LDB: ============= START OF LOAD BALANCING ============== 34980.2 LDB: ============== END OF LOAD BALANCING =============== 34980.2 LDB: =============== DONE WITH MIGRATION ================ 34980.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34980.5 LDB: Largest compute 952 load 0.037992 is 12.8% of average load 0.296209 LDB: Average compute 0.010195 is 3.4% of average load 0.296209 LDB: TIME 34980.5 LOAD: AVG 0.296209 MAX 0.318895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34980.5 LOAD: AVG 0.296209 MAX 0.318895 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34980.5 LOAD: AVG 0.296209 MAX 0.312141 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34980.5 LDB: =============== DONE WITH MIGRATION ================ 34980.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45061500 -789.032 -176.722 102.582 -176.722 -8.87649 -170.366 102.582 -170.366 -572.545 GPRESSURE: 45061500 -787.744 -54.534 89.6602 -139.278 -39.2462 -111.82 50.2947 -155.13 -507.529 PRESSAVG: 45061500 9.63048 33.1369 22.0671 33.1369 34.5153 -58.8105 22.0671 -58.8105 29.6657 GPRESSAVG: 45061500 11.8595 31.9778 21.2084 31.4239 35.3446 -58.6945 20.3218 -59.468 27.8964 TIMING: 45061500 CPU: 34981.3, 0.00837164/step Wall: 34981.3, 0.00837164/step, 11.4843 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45061500 1887.8224 10285.7161 6849.5491 83.3603 -67681.7864 -713.5745 0.0000 0.0000 21916.9220 -27371.9910 309.7191 -49288.9130 -27198.8789 309.2062 -456.8179 -444.8397 311798.1874 24.6038 25.0335 PRESSURE: 45062000 677.107 -411.617 -241.876 -411.617 -17.0606 320.595 -241.876 320.595 111.793 GPRESSURE: 45062000 624.984 -330.465 -296.944 -289.551 157.093 273.275 -176.405 356.245 28.8259 PRESSAVG: 45062000 11.4133 8.12622 -34.8441 8.12622 -21.5323 19.3831 -34.8441 19.3831 7.31755 GPRESSAVG: 45062000 9.37869 8.19184 -35.2076 6.90668 -21.9181 19.8634 -33.2225 19.1729 7.49784 TIMING: 45062000 CPU: 34985.5, 0.00839475/step Wall: 34985.5, 0.00839476/step, 11.5148 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45062000 1897.8178 10407.0289 6826.8703 91.6082 -67524.0587 -590.0480 0.0000 0.0000 21912.0665 -26978.7150 309.6505 -48890.7816 -26818.5811 309.7451 257.2797 270.3009 311167.2398 -0.9338 -1.6805 PRESSURE: 45062500 24.8507 1.43147 -456.465 1.43147 -304.468 39.1044 -456.465 39.1044 482.642 GPRESSURE: 45062500 -9.51471 -33.4324 -450.715 -145.397 -151.849 73.9581 -335.085 -61.7648 480.25 PRESSAVG: 45062500 -0.344366 -12.4147 -32.482 -12.4147 11.4508 -36.5844 -32.482 -36.5844 18.093 GPRESSAVG: 45062500 -0.531803 -13.869 -33.1171 -10.4962 11.5365 -39.8644 -32.437 -35.7652 16.2729 TIMING: 45062500 CPU: 34989.7, 0.0083761/step Wall: 34989.7, 0.0083761/step, 11.4881 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45062500 1901.0361 10356.0871 6884.3321 84.7981 -67504.0182 -715.5713 0.0000 0.0000 22042.4965 -26950.8395 311.4936 -48993.3360 -26776.8085 311.7891 67.6748 106.2953 310902.2856 9.7332 9.0925 LDB: ============= START OF LOAD BALANCING ============== 34993.6 LDB: ============== END OF LOAD BALANCING =============== 34993.6 LDB: =============== DONE WITH MIGRATION ================ 34993.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34993.9 LDB: Largest compute 754 load 0.039179 is 13.2% of average load 0.296205 LDB: Average compute 0.010170 is 3.4% of average load 0.296205 LDB: TIME 34993.9 LOAD: AVG 0.296205 MAX 0.316181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 34993.9 LOAD: AVG 0.296205 MAX 0.316181 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 34993.9 LOAD: AVG 0.296205 MAX 0.312265 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 34993.9 LDB: =============== DONE WITH MIGRATION ================ 34993.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45063000 14.9726 -272.351 443.631 -272.351 -112.658 -213.108 443.631 -213.108 -793.478 GPRESSURE: 45063000 6.17697 -89.8751 397.931 -283.29 -122.485 -24.4123 429.259 -234.412 -724.072 PRESSAVG: 45063000 -14.1788 -1.92694 -14.3342 -1.92694 -0.784155 -46.7208 -14.3342 -46.7208 9.90759 GPRESSAVG: 45063000 -14.9931 -2.7481 -13.7988 -3.26291 -0.459725 -48.1185 -14.4689 -46.9268 9.1492 TIMING: 45063000 CPU: 34993.9, 0.00832003/step Wall: 34993.9, 0.00832003/step, 11.41 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45063000 1848.2423 10426.0305 6799.7481 88.1431 -67621.8603 -656.4430 0.0000 0.0000 21904.1463 -27211.9930 309.5386 -49116.1392 -27047.0290 310.5321 -297.0546 -280.1270 311349.6265 -1.6851 -2.1012 PRESSURE: 45063500 285.904 105.232 -80.6488 105.232 303.311 177.14 -80.6488 177.14 467.795 GPRESSURE: 45063500 363.437 347.564 -163.426 -102.384 256.832 253.926 22.0072 212.198 497.096 PRESSAVG: 45063500 -15.238 -47.4 34.6018 -47.4 33.6292 11.1329 34.6018 11.1329 11.3804 GPRESSAVG: 45063500 -15.5218 -48.5034 33.585 -45.5476 33.1927 11.1312 32.6591 9.27876 12.9204 TIMING: 45063500 CPU: 34998, 0.00837517/step Wall: 34998, 0.00837517/step, 11.4845 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45063500 1850.8912 10199.1188 6857.1166 83.6971 -67701.1042 -578.5646 0.0000 0.0000 21978.5348 -27310.3103 310.5898 -49288.8451 -27138.3985 309.7736 352.3366 372.4550 311221.5537 9.9239 10.1971 PRESSURE: 45064000 -513.295 -466.222 -326.164 -466.222 165.602 -334.18 -326.164 -334.18 -765.253 GPRESSURE: 45064000 -546.178 -422.486 -308.236 -565.165 177.562 -227.804 -412.096 -75.6715 -694.429 PRESSAVG: 45064000 -90.4346 0.767113 43.2778 0.767113 56.0012 -9.44691 43.2778 -9.44691 -12.1208 GPRESSAVG: 45064000 -89.7148 0.340801 44.6123 -0.394744 58.1634 -9.0273 43.9654 -9.47364 -12.7439 TIMING: 45064000 CPU: 35002.2, 0.00834997/step Wall: 35002.2, 0.00834997/step, 11.4487 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45064000 1940.3739 10201.6521 6790.1884 77.7500 -67599.6013 -575.9746 0.0000 0.0000 21967.6464 -27197.9651 310.4359 -49165.6116 -27022.3370 310.3996 -370.9819 -354.3481 312469.4735 -15.5181 -14.7651 LDB: ============= START OF LOAD BALANCING ============== 35007 LDB: ============== END OF LOAD BALANCING =============== 35007 LDB: =============== DONE WITH MIGRATION ================ 35007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35007.3 LDB: Largest compute 138 load 0.041427 is 14.0% of average load 0.295761 LDB: Average compute 0.010155 is 3.4% of average load 0.295761 LDB: TIME 35007.3 LOAD: AVG 0.295761 MAX 0.32278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35007.3 LOAD: AVG 0.295761 MAX 0.32278 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35007.3 LOAD: AVG 0.295761 MAX 0.311609 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35007.3 LDB: =============== DONE WITH MIGRATION ================ 35007.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45064500 -347.932 166.485 225.693 166.485 -143.052 -7.99807 225.693 -7.99807 385.646 GPRESSURE: 45064500 -351.285 244.908 181.038 217.308 -51.8289 -60.5768 -3.9631 40.606 339.87 PRESSAVG: 45064500 -64.7946 20.594 7.41248 20.594 52.4045 10.474 7.41248 10.474 1.44703 GPRESSAVG: 45064500 -64.8898 19.8999 7.36186 19.4236 52.7291 12.7294 10.9588 6.01788 1.43438 TIMING: 45064500 CPU: 35006.4, 0.00836804/step Wall: 35006.4, 0.00836805/step, 11.4724 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45064500 1912.5423 10345.9802 6841.1015 88.4374 -67794.9196 -534.2808 0.0000 0.0000 22166.3181 -26974.8209 313.2434 -49141.1390 -26794.5544 310.6575 -35.1129 -21.0815 311515.5594 -3.6477 -3.5755 WRITING COORDINATES TO DCD FILE AT STEP 45065000 WRITING COORDINATES TO RESTART FILE AT STEP 45065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45065000 -476.176 18.4261 33.4349 18.4261 -499.418 -347.098 33.4349 -347.098 546.784 GPRESSURE: 45065000 -267.366 -176.1 30.7462 -13.3533 -518.839 -283.744 76.9484 -68.4373 516.656 PRESSAVG: 45065000 -28.651 -8.11751 -3.80888 -8.11751 11.6677 57.0959 -3.80888 57.0959 25.3724 GPRESSAVG: 45065000 -27.4884 -6.48937 -5.77672 -7.57566 11.3007 53.6166 -2.63449 57.3992 24.1781 TIMING: 45065000 CPU: 35010.6, 0.0084216/step Wall: 35010.6, 0.0084216/step, 11.5446 hours remaining, 3845.535156 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: 45065000 1930.1034 10409.3155 6817.3792 71.2689 -67482.5608 -764.3067 0.0000 0.0000 22239.1319 -26779.6685 314.2724 -49018.8004 -26604.5200 311.6206 -142.9364 -89.8494 312245.4751 2.7964 2.6635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45065000 PRESSURE: 45065500 -102.2 109.36 -265.68 109.36 -297.353 208.773 -265.68 208.773 373.554 GPRESSURE: 45065500 14.4332 140.237 -207.43 149.005 -215.71 49.9644 -310.608 201.529 220.445 PRESSAVG: 45065500 -11.9334 -7.88823 -56.2401 -7.88823 -5.28782 -64.9127 -56.2401 -64.9127 -23.9274 GPRESSAVG: 45065500 -11.3144 -8.31302 -55.6194 -10.3167 -5.61379 -63.5223 -55.0439 -65.3772 -23.4124 TIMING: 45065500 CPU: 35014.8, 0.00835503/step Wall: 35014.8, 0.00835503/step, 11.4522 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45065500 1919.5407 10425.9285 6809.4464 79.0449 -68065.0394 -339.2175 0.0000 0.0000 21941.5891 -27228.7074 310.0677 -49170.2965 -27056.3472 311.2325 -8.6661 6.3893 312152.5566 -13.7162 -13.4469 LDB: ============= START OF LOAD BALANCING ============== 35020.4 LDB: ============== END OF LOAD BALANCING =============== 35020.4 LDB: =============== DONE WITH MIGRATION ================ 35020.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35020.7 LDB: Largest compute 2950 load 0.039216 is 13.2% of average load 0.296773 LDB: Average compute 0.010194 is 3.4% of average load 0.296773 LDB: TIME 35020.7 LOAD: AVG 0.296773 MAX 0.318056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35020.7 LOAD: AVG 0.296773 MAX 0.318056 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35020.7 LOAD: AVG 0.296773 MAX 0.312937 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35020.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35020.7 PRESSURE: 45066000 280.929 37.507 187.323 37.507 -28.6164 248.837 187.323 248.837 286.23 GPRESSURE: 45066000 343.045 145.677 159.722 41.6659 86.6548 162.885 182.657 112.09 275.114 PRESSAVG: 45066000 -52.8167 21.5864 40.7824 21.5864 -11.5448 7.71787 40.7824 7.71787 1.7841 GPRESSAVG: 45066000 -53.2805 24.3691 40.2181 21.2991 -11.5545 6.38354 43.0324 7.23197 1.99114 TIMING: 45066000 CPU: 35019, 0.00835893/step Wall: 35019, 0.00835893/step, 11.4564 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45066000 1858.3755 10325.0767 6769.4865 84.7313 -67844.2080 -487.9751 0.0000 0.0000 22056.1727 -27238.3404 311.6869 -49294.5131 -27066.1838 310.7255 179.5143 234.9377 312013.9054 -20.8591 -20.9480 PRESSURE: 45066500 -785.702 -179.009 44.0277 -179.009 -516.97 -413.748 44.0277 -413.748 -130.987 GPRESSURE: 45066500 -790.112 -243.693 159.702 -159.321 -469.55 -458.131 182.455 -168.658 -71.6085 PRESSAVG: 45066500 -61.2028 -1.79453 39.1932 -1.79453 75.6314 -51.6188 39.1932 -51.6188 -40.7513 GPRESSAVG: 45066500 -61.988 -0.604564 39.5951 -2.1024 74.1976 -51.0336 38.8387 -49.3221 -40.0909 TIMING: 45066500 CPU: 35023.2, 0.00839744/step Wall: 35023.2, 0.00839744/step, 11.508 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45066500 1874.9410 10416.8145 6862.0402 83.7615 -67484.2357 -905.1883 0.0000 0.0000 22133.0178 -27018.8490 312.7728 -49151.8668 -26838.8146 310.8258 -477.8862 -443.7569 311207.7870 -8.7743 -9.2938 PRESSURE: 45067000 -125.377 364.686 2.41188 364.686 103.581 -93.8927 2.41188 -93.8927 651.915 GPRESSURE: 45067000 -66.6222 394.94 -11.6274 211.874 44.9606 -169.022 -94.2839 -267.9 671.126 PRESSAVG: 45067000 -79.9301 10.5325 -21.0146 10.5325 45.2406 52.1613 -21.0146 52.1613 22.3538 GPRESSAVG: 45067000 -80.3243 10.8265 -23.6566 9.86265 46.9159 52.4828 -22.7698 51.9251 22.3281 TIMING: 45067000 CPU: 35027.3, 0.00834912/step Wall: 35027.3, 0.00834912/step, 11.4406 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45067000 1837.5712 10393.1163 6870.3849 82.7995 -67666.7717 -567.8092 0.0000 0.0000 21939.5059 -27111.2031 310.0382 -49050.7091 -26937.2417 311.0215 210.0399 216.4882 310727.0463 -4.1119 -3.6934 PRESSURE: 45067500 -9.85106 -155.072 -190.229 -155.072 -164.829 100.775 -190.229 100.775 290.446 GPRESSURE: 45067500 75.7254 -305.705 -209.049 -51.3354 -256.363 183.825 -1.69737 133.318 269.118 PRESSAVG: 45067500 -120.836 16.6311 -73.6576 16.6311 28.7347 56.9281 -73.6576 56.9281 -12.2192 GPRESSAVG: 45067500 -119.324 17.354 -73.9975 19.1427 29.1057 56.4964 -73.5135 57.1603 -12.4021 TIMING: 45067500 CPU: 35031.5, 0.00839422/step Wall: 35031.5, 0.00839422/step, 11.5012 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45067500 1858.2083 10493.7165 6864.0286 80.1043 -67917.4390 -592.5870 0.0000 0.0000 21890.9654 -27323.0028 309.3523 -49213.9682 -27153.1633 311.0045 38.5889 29.4934 311565.2525 -34.7735 -34.2068 LDB: ============= START OF LOAD BALANCING ============== 35033.8 LDB: ============== END OF LOAD BALANCING =============== 35033.8 LDB: =============== DONE WITH MIGRATION ================ 35033.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35034.1 LDB: Largest compute 754 load 0.043473 is 14.7% of average load 0.296586 LDB: Average compute 0.010192 is 3.4% of average load 0.296586 LDB: TIME 35034.1 LOAD: AVG 0.296586 MAX 0.322569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35034.1 LOAD: AVG 0.296586 MAX 0.322569 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35034.1 LOAD: AVG 0.296586 MAX 0.312683 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35034.1 LDB: =============== DONE WITH MIGRATION ================ 35034.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45068000 -85.1121 -238.108 47.3817 -238.108 -84.1826 12.4983 47.3817 12.4983 179.365 GPRESSURE: 45068000 -171.752 -163.529 82.4982 -83.5967 8.40747 -146.261 109.942 83.4905 220.335 PRESSAVG: 45068000 -54.3626 -50.4058 -7.83417 -50.4058 62.919 12.1458 -7.83417 12.1458 -29.7098 GPRESSAVG: 45068000 -56.214 -48.7023 -7.07792 -50.2665 64.1189 13.1164 -7.59463 11.644 -29.6384 TIMING: 45068000 CPU: 35035.7, 0.00841467/step Wall: 35035.7, 0.00841467/step, 11.5281 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45068000 1902.5474 10344.3848 6861.2023 85.7011 -67787.0449 -671.6997 0.0000 0.0000 22035.7555 -27229.1536 311.3984 -49264.9090 -27060.4575 309.7872 3.3568 18.9968 310351.7652 -7.0511 -7.2445 PRESSURE: 45068500 106.278 137.907 -445.96 137.907 190.312 102.805 -445.96 102.805 -230.103 GPRESSURE: 45068500 123.077 18.4524 -339.656 259.628 99.193 19.1792 -239.78 193.192 -128.155 PRESSAVG: 45068500 19.5971 42.1636 -62.3582 42.1636 -13.7888 34.0649 -62.3582 34.0649 -31.6087 GPRESSAVG: 45068500 20.1196 40.9248 -62.3582 42.7287 -14.2104 34.4349 -65.1442 34.0517 -31.1858 TIMING: 45068500 CPU: 35039.9, 0.00836006/step Wall: 35039.9, 0.00836006/step, 11.4521 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45068500 1870.8594 10293.5531 6842.9087 90.2584 -67515.8196 -679.7869 0.0000 0.0000 22162.1716 -26935.8554 313.1848 -49098.0270 -26750.1295 311.3602 22.1622 31.3715 312098.4167 -8.6001 -8.4255 PRESSURE: 45069000 75.7271 -132.305 -308.973 -132.305 66.5385 434.388 -308.973 434.388 203.009 GPRESSURE: 45069000 38.2549 35.9481 -351.032 17.7218 257.031 298.849 -303.024 546.371 25.1669 PRESSAVG: 45069000 -96.0876 -37.1329 -44.5483 -37.1329 54.6515 -30.4233 -44.5483 -30.4233 -7.7768 GPRESSAVG: 45069000 -96.2868 -37.3276 -45.1356 -38.6209 54.2075 -28.7096 -45.8658 -27.9949 -6.71712 TIMING: 45069000 CPU: 35044.1, 0.00839506/step Wall: 35044.1, 0.00839506/step, 11.4989 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45069000 1844.2595 10363.8476 6816.0223 68.5458 -67668.1963 -632.3304 0.0000 0.0000 21988.1319 -27219.7197 310.7254 -49207.8516 -27050.2814 311.0652 115.0914 106.8177 310807.9824 -16.4043 -16.2655 LDB: ============= START OF LOAD BALANCING ============== 35047.2 LDB: ============== END OF LOAD BALANCING =============== 35047.2 LDB: =============== DONE WITH MIGRATION ================ 35047.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35047.5 LDB: Largest compute 138 load 0.039551 is 13.3% of average load 0.296515 LDB: Average compute 0.010185 is 3.4% of average load 0.296515 LDB: TIME 35047.5 LOAD: AVG 0.296515 MAX 0.318754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35047.5 LOAD: AVG 0.296515 MAX 0.318754 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35047.5 LOAD: AVG 0.296515 MAX 0.312433 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35047.5 LDB: =============== DONE WITH MIGRATION ================ 35047.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45069500 -421.321 242.293 177.325 242.293 -86.3175 338.737 177.325 338.737 -132.752 GPRESSURE: 45069500 -480.49 221.557 192.964 126.153 100.461 178.396 53.5391 165.53 -193.826 PRESSAVG: 45069500 -41.4487 -43.2465 -69.4416 -43.2465 35.5357 24.6415 -69.4416 24.6415 -25.96 GPRESSAVG: 45069500 -41.4609 -43.5129 -67.9341 -41.6017 35.6324 24.3905 -67.8889 26.3314 -25.3533 TIMING: 45069500 CPU: 35048.3, 0.00838477/step Wall: 35048.3, 0.00838477/step, 11.4836 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45069500 1801.6153 10331.6535 6800.6624 80.7394 -67785.1545 -562.0780 0.0000 0.0000 21877.5538 -27455.0082 309.1628 -49332.5619 -27293.3329 310.3940 -213.4636 -191.2850 311202.1330 -10.6243 -10.3939 WRITING COORDINATES TO DCD FILE AT STEP 45070000 WRITING COORDINATES TO RESTART FILE AT STEP 45070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45070000 -627.166 72.4394 210.74 72.4394 153.055 405.615 210.74 405.615 -64.4567 GPRESSURE: 45070000 -522.322 -84.0605 168.85 41.6619 54.0243 367.615 252.772 622.058 -59.0581 PRESSAVG: 45070000 -94.1939 -14.4292 -82.8099 -14.4292 49.9755 3.02744 -82.8099 3.02744 -6.9421 GPRESSAVG: 45070000 -94.389 -15.4263 -83.8935 -12.2421 48.7362 4.02768 -84.5233 3.87798 -5.6446 TIMING: 45070000 CPU: 35052.5, 0.00845441/step Wall: 35052.5, 0.00845441/step, 11.5779 hours remaining, 3845.535156 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: 45070000 1851.6024 10206.2730 6822.0264 83.0346 -67708.9464 -711.1504 0.0000 0.0000 22070.5082 -27386.6522 311.8895 -49457.1604 -27220.7389 309.0179 -179.5225 -175.7852 311590.3028 -17.0535 -17.0991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45070000 PRESSURE: 45070500 -69.3324 -62.726 -395.173 -62.726 322.72 239.772 -395.173 239.772 -907.599 GPRESSURE: 45070500 -23.0746 -60.153 -355.565 -35.3656 154.663 195.251 -348.208 371.269 -824.997 PRESSAVG: 45070500 3.13207 -17.0868 -29.2273 -17.0868 11.4995 17.3478 -29.2273 17.3478 31.9823 GPRESSAVG: 45070500 2.43999 -14.9924 -29.2514 -17.5693 12.7855 17.7856 -25.971 17.1815 32.7161 TIMING: 45070500 CPU: 35056.7, 0.00836878/step Wall: 35056.7, 0.00836878/step, 11.4594 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45070500 1928.5959 10317.3581 6840.3762 87.5407 -67674.0568 -707.5814 0.0000 0.0000 21889.6573 -27318.1101 309.3338 -49207.7673 -27149.9214 309.8693 -218.0707 -231.1362 311284.6532 15.5380 15.9805 LDB: ============= START OF LOAD BALANCING ============== 35060.6 LDB: ============== END OF LOAD BALANCING =============== 35060.6 LDB: =============== DONE WITH MIGRATION ================ 35060.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35061 LDB: Largest compute 952 load 0.039729 is 13.4% of average load 0.295424 LDB: Average compute 0.010169 is 3.4% of average load 0.295424 LDB: TIME 35061 LOAD: AVG 0.295424 MAX 0.31778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35061 LOAD: AVG 0.295424 MAX 0.31778 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35061 LOAD: AVG 0.295424 MAX 0.311486 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35061 LDB: =============== DONE WITH MIGRATION ================ 35061 Info: useSync: 1 useProxySync: 0 PRESSURE: 45071000 -21.1389 69.1136 -8.3258 69.1136 212.85 401.558 -8.3258 401.558 180.403 GPRESSURE: 45071000 -87.6702 -1.75445 -72.4611 34.2989 213.038 245.726 42.9628 384.577 342.263 PRESSAVG: 45071000 -44.9349 -25.9774 -17.8078 -25.9774 30.0695 92.1168 -17.8078 92.1168 -1.28246 GPRESSAVG: 45071000 -46.0254 -27.4966 -19.9697 -27.2389 31.5844 91.302 -17.1294 94.403 0.698756 TIMING: 45071000 CPU: 35060.9, 0.00833631/step Wall: 35060.9, 0.00833631/step, 11.4138 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45071000 1805.7011 10297.2520 6885.2002 91.9078 -68068.7295 -415.2674 0.0000 0.0000 22057.3264 -27346.6094 311.7032 -49403.9358 -27175.4527 310.3262 124.0381 155.8768 311721.4056 -5.3826 -4.5808 PRESSURE: 45071500 844.449 158.908 129.002 158.908 -233.849 -89.0933 129.002 -89.0933 -313.817 GPRESSURE: 45071500 698.828 156.092 181.133 108.536 -190.026 138.292 28.3053 -81.3566 -154.8 PRESSAVG: 45071500 4.48859 -28.4758 36.2299 -28.4758 43.3737 62.3181 36.2299 62.3181 1.90334 GPRESSAVG: 45071500 5.72906 -29.2194 38.5999 -29.4593 43.6596 61.8508 37.1267 60.7398 2.6327 TIMING: 45071500 CPU: 35065.1, 0.00835095/step Wall: 35065.1, 0.00835095/step, 11.4327 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45071500 1854.3135 10453.7525 6881.1162 76.3398 -67843.6138 -541.0470 0.0000 0.0000 21749.4214 -27369.7174 307.3521 -49119.1387 -27199.6625 309.7872 98.9279 118.0005 311630.1101 16.5885 17.3405 PRESSURE: 45072000 -6.62248 504.383 -111.599 504.383 -357.862 9.14729 -111.599 9.14729 -212.44 GPRESSURE: 45072000 -61.6168 406.634 -112.709 422.699 -432.101 119.588 -160.172 83.2715 -63.305 PRESSAVG: 45072000 -11.4752 -2.9151 24.9469 -2.9151 20.3581 50.0653 24.9469 50.0653 23.5298 GPRESSAVG: 45072000 -10.9241 -1.44732 26.1844 -2.22957 20.757 48.9359 25.4977 51.626 23.9075 TIMING: 45072000 CPU: 35069.3, 0.00836868/step Wall: 35069.3, 0.00836868/step, 11.4558 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45072000 1898.1734 10318.0145 6871.2467 76.9933 -67668.5671 -653.5423 0.0000 0.0000 22023.1001 -27134.5814 311.2195 -49157.6815 -26971.4094 310.2220 -192.3082 -185.6743 312556.4008 10.8042 11.2468 LDB: ============= START OF LOAD BALANCING ============== 35074 LDB: ============== END OF LOAD BALANCING =============== 35074 LDB: =============== DONE WITH MIGRATION ================ 35074 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35074.3 LDB: Largest compute 754 load 0.040624 is 13.7% of average load 0.296642 LDB: Average compute 0.010178 is 3.4% of average load 0.296642 LDB: TIME 35074.3 LOAD: AVG 0.296642 MAX 0.322099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35074.3 LOAD: AVG 0.296642 MAX 0.322099 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35074.3 LOAD: AVG 0.296642 MAX 0.312589 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35074.3 LDB: =============== DONE WITH MIGRATION ================ 35074.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45072500 -97.2694 -113.389 234.897 -113.389 107.519 -120.815 234.897 -120.815 -263.886 GPRESSURE: 45072500 -107.696 -116.082 124.947 17.6591 76.207 -111.735 380.341 -112.148 -203.539 PRESSAVG: 45072500 -49.8709 26.2335 5.18134 26.2335 36.011 20.5186 5.18134 20.5186 -41.4272 GPRESSAVG: 45072500 -50.3432 26.7532 3.65643 25.9781 38.6522 20.5877 5.98973 19.8022 -41.5953 TIMING: 45072500 CPU: 35073.4, 0.00834118/step Wall: 35073.4, 0.00834118/step, 11.417 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45072500 1863.0305 10271.8715 6851.5925 83.3586 -67947.3840 -336.2702 0.0000 0.0000 21897.2719 -27316.5292 309.4414 -49213.8011 -27135.5073 309.8824 -84.5456 -78.3425 312065.5562 -18.4290 -17.7621 PRESSURE: 45073000 -278.86 -458.385 -324.252 -458.385 175.403 298.066 -324.252 298.066 -386.296 GPRESSURE: 45073000 -341.606 -411.059 -445.261 -180.42 229.387 305.372 -348.938 241.341 -206.604 PRESSAVG: 45073000 -17.9875 -4.99976 4.31266 -4.99976 56.1406 55.9551 4.31266 55.9551 1.59582 GPRESSAVG: 45073000 -18.326 -4.87703 5.93739 -3.34431 56.518 56.5522 3.8403 55.5922 1.1804 TIMING: 45073000 CPU: 35077.6, 0.00833197/step Wall: 35077.6, 0.00833197/step, 11.4032 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45073000 1862.0240 10471.5839 6865.5946 87.4505 -67703.8424 -581.3013 0.0000 0.0000 22157.8644 -26840.6263 313.1240 -48998.4907 -26664.3452 310.6271 -163.2510 -106.2746 310991.1680 13.2497 13.1241 PRESSURE: 45073500 203.519 306.595 -174.003 306.595 335.608 -113.313 -174.003 -113.313 -475.037 GPRESSURE: 45073500 204.547 269.017 -54.5929 249.005 267.689 -146.406 -197.763 -46.8273 -327.749 PRESSAVG: 45073500 5.40732 -9.14014 -14.0964 -9.14014 18.0315 -30.1768 -14.0964 -30.1768 -8.7592 GPRESSAVG: 45073500 5.78229 -8.33808 -14.9624 -10.9958 16.8833 -29.6509 -12.2036 -27.4881 -7.97243 TIMING: 45073500 CPU: 35081.8, 0.00840184/step Wall: 35081.8, 0.00840184/step, 11.4977 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45073500 1876.6512 10472.3102 6889.7314 71.2115 -67631.6741 -527.6462 0.0000 0.0000 21999.8370 -26849.5789 310.8908 -48849.4159 -26687.3275 312.6999 21.3632 48.1623 311177.1689 4.8932 4.8977 LDB: ============= START OF LOAD BALANCING ============== 35087.4 LDB: ============== END OF LOAD BALANCING =============== 35087.4 LDB: =============== DONE WITH MIGRATION ================ 35087.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35087.7 LDB: Largest compute 134 load 0.040519 is 13.6% of average load 0.297098 LDB: Average compute 0.010213 is 3.4% of average load 0.297098 LDB: TIME 35087.7 LOAD: AVG 0.297098 MAX 0.32207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35087.7 LOAD: AVG 0.297098 MAX 0.32207 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35087.7 LOAD: AVG 0.297098 MAX 0.31325 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35087.7 LDB: =============== DONE WITH MIGRATION ================ 35087.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45074000 52.6652 23.8207 -119.434 23.8207 -425.142 -80.7151 -119.434 -80.7151 -357.907 GPRESSURE: 45074000 -96.4479 -14.4206 -55.1313 47.1998 -257.405 -166.111 10.9884 -191.326 -393.918 PRESSAVG: 45074000 -62.6318 -37.1075 -36.4315 -37.1075 36.4488 -40.5631 -36.4315 -40.5631 5.81955 GPRESSAVG: 45074000 -64.1025 -39.4773 -35.8326 -35.5683 38.5051 -40.2594 -37.6147 -39.4129 7.57819 TIMING: 45074000 CPU: 35086, 0.00840377/step Wall: 35086, 0.00840377/step, 11.4992 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45074000 1877.0331 10451.7391 6887.0982 87.2226 -67679.4292 -654.2766 0.0000 0.0000 22037.5078 -26993.1050 311.4231 -49030.6128 -26822.1455 312.5608 -243.4612 -249.2572 311612.0405 -6.7878 -6.0064 PRESSURE: 45074500 161.774 66.4858 -3.27933 66.4858 -43.4386 169.515 -3.27933 169.515 124.224 GPRESSURE: 45074500 29.6011 57.3774 88.1391 129.952 138.576 78.7389 -112.073 -44.0905 95.2271 PRESSAVG: 45074500 -35.208 52.5257 -22.3252 52.5257 39.7955 -1.42995 -22.3252 -1.42995 -20.5377 GPRESSAVG: 45074500 -34.9418 52.273 -20.5381 52.032 39.6095 -2.3366 -22.0488 -2.90158 -22.4049 TIMING: 45074500 CPU: 35090.2, 0.00838109/step Wall: 35090.2, 0.00838109/step, 11.467 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45074500 1876.0863 10366.4906 6879.2336 83.4846 -67719.6788 -643.1437 0.0000 0.0000 22076.9836 -27080.5438 311.9810 -49157.5274 -26909.4431 311.3384 80.8529 87.8012 311029.9006 -5.3167 -5.9124 WRITING COORDINATES TO DCD FILE AT STEP 45075000 WRITING COORDINATES TO RESTART FILE AT STEP 45075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45075000 -859.075 -61.2118 -125.278 -61.2118 112.257 108.998 -125.278 108.998 -515.614 GPRESSURE: 45075000 -784.202 31.8163 -204.602 77.248 39.8841 55.2232 -85.4172 21.7508 -455.834 PRESSAVG: 45075000 -67.3996 69.1819 9.7323 69.1819 85.0129 -17.4894 9.7323 -17.4894 4.09219 GPRESSAVG: 45075000 -68.2456 71.1924 8.90004 70.6796 84.956 -17.6813 9.44583 -19.1002 6.18044 TIMING: 45075000 CPU: 35094.4, 0.00847204/step Wall: 35094.4, 0.00847204/step, 11.5902 hours remaining, 3845.535156 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: 45075000 1874.1756 10293.5116 6886.5674 96.9806 -67591.5667 -716.1073 0.0000 0.0000 21942.9123 -27213.5265 310.0864 -49156.4388 -27035.7817 310.3773 -420.8108 -400.0506 310658.4034 7.2352 7.6303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45075000 PRESSURE: 45075500 -258.38 78.5437 -50.8356 78.5437 -197.831 -117.126 -50.8356 -117.126 60.3253 GPRESSURE: 45075500 -371.276 18.4039 -17.5447 139.792 -2.21015 -165.188 -30.8987 -400.971 40.9952 PRESSAVG: 45075500 5.17713 46.6928 31.7676 46.6928 -0.0946659 55.6443 31.7676 55.6443 48.4533 GPRESSAVG: 45075500 5.26332 46.6508 32.5242 47.5332 1.8233 55.3264 32.8826 54.9928 48.6178 TIMING: 45075500 CPU: 35098.6, 0.00838111/step Wall: 35098.6, 0.00838111/step, 11.4647 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45075500 1857.1105 10243.8401 6886.7903 84.6280 -67782.2276 -480.4115 0.0000 0.0000 21874.2321 -27316.0380 309.1158 -49190.2701 -27150.1647 310.2973 -131.9621 -110.8304 309957.0597 17.8452 18.5681 LDB: ============= START OF LOAD BALANCING ============== 35100.8 LDB: ============== END OF LOAD BALANCING =============== 35100.8 LDB: =============== DONE WITH MIGRATION ================ 35100.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35101.2 LDB: Largest compute 952 load 0.041351 is 13.9% of average load 0.297361 LDB: Average compute 0.010220 is 3.4% of average load 0.297361 LDB: TIME 35101.2 LOAD: AVG 0.297361 MAX 0.320282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35101.2 LOAD: AVG 0.297361 MAX 0.320282 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35101.2 LOAD: AVG 0.297361 MAX 0.313306 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35101.2 LDB: =============== DONE WITH MIGRATION ================ 35101.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45076000 -314.226 -150.915 7.58213 -150.915 267.527 270.067 7.58213 270.067 -336.683 GPRESSURE: 45076000 -236.65 -28.9765 -177.536 -332.603 188.702 111.964 138.886 287.661 -337.541 PRESSAVG: 45076000 -56.9127 28.3669 -10.3141 28.3669 52.6771 11.7096 -10.3141 11.7096 26.1635 GPRESSAVG: 45076000 -56.0618 28.465 -11.4032 26.2736 53.2403 10.2497 -10.8583 10.9708 25.98 TIMING: 45076000 CPU: 35102.8, 0.00836215/step Wall: 35102.8, 0.00836215/step, 11.4376 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45076000 1828.4186 10421.0604 6855.9861 83.3577 -67642.0512 -714.2493 0.0000 0.0000 21781.4554 -27386.0223 307.8047 -49167.4776 -27222.1581 309.1179 -127.7941 -128.4963 310484.0768 7.3093 7.7195 PRESSURE: 45076500 -716.796 148.868 85.7933 148.868 63.5817 -265.36 85.7933 -265.36 -327.576 GPRESSURE: 45076500 -671.466 254.866 198.987 87.4069 15.4086 -426.491 -34.5749 -143.8 -270.841 PRESSAVG: 45076500 12.2244 -7.03907 18.9952 -7.03907 73.5103 76.9645 18.9952 76.9645 37.2966 GPRESSAVG: 45076500 12.8556 -6.19485 21.1841 -8.47771 70.6932 78.7046 18.7166 76.3462 37.6672 TIMING: 45076500 CPU: 35107, 0.00838084/step Wall: 35107, 0.00838084/step, 11.462 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45076500 1897.3768 10303.3755 6916.4479 100.1968 -67571.7749 -651.6333 0.0000 0.0000 21855.4573 -27150.5539 308.8505 -49006.0112 -26976.8588 310.1996 -326.9300 -308.9661 311660.3836 41.0104 40.4053 PRESSURE: 45077000 394.178 230.336 209.885 230.336 -246.168 92.7072 209.885 92.7072 -760.629 GPRESSURE: 45077000 265.586 223.464 157.83 12.1023 -206.039 87.7197 195.397 171.164 -558.722 PRESSAVG: 45077000 -49.7899 9.91654 1.97589 9.91654 0.701908 10.6513 1.97589 10.6513 7.39479 GPRESSAVG: 45077000 -50.2589 10.947 1.68101 10.5368 0.752351 11.5431 2.78613 12.5419 7.40512 TIMING: 45077000 CPU: 35111.1, 0.00832631/step Wall: 35111.1, 0.00832631/step, 11.3862 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45077000 1857.4146 10315.8743 6906.1452 83.8255 -67809.0564 -655.3647 0.0000 0.0000 21817.4357 -27483.7258 308.3132 -49301.1614 -27317.9193 310.2993 -204.2065 -166.3919 310885.6183 -13.8977 -14.0338 LDB: ============= START OF LOAD BALANCING ============== 35114.2 LDB: ============== END OF LOAD BALANCING =============== 35114.2 LDB: =============== DONE WITH MIGRATION ================ 35114.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35114.6 LDB: Largest compute 754 load 0.038326 is 12.9% of average load 0.297467 LDB: Average compute 0.010206 is 3.4% of average load 0.297467 LDB: TIME 35114.6 LOAD: AVG 0.297467 MAX 0.328807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35114.6 LOAD: AVG 0.297467 MAX 0.328807 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35114.6 LOAD: AVG 0.297467 MAX 0.31335 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35114.6 LDB: =============== DONE WITH MIGRATION ================ 35114.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45077500 -3.65087 115.769 54.3317 115.769 187.837 183.092 54.3317 183.092 235.914 GPRESSURE: 45077500 160.526 120.966 -27.2046 -302.178 129.818 98.2435 18.457 -56.9168 166.168 PRESSAVG: 45077500 -53.0163 25.8469 45.3695 25.8469 38.547 61.0556 45.3695 61.0556 -19.6444 GPRESSAVG: 45077500 -50.4986 26.7421 45.8817 24.0927 38.8849 60.5488 45.7561 60.6756 -19.3146 TIMING: 45077500 CPU: 35115.3, 0.0083983/step Wall: 35115.3, 0.0083983/step, 11.4835 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45077500 1920.2478 10266.3142 6851.9096 88.9305 -68065.7465 -534.0969 0.0000 0.0000 21993.5130 -27478.9283 310.8014 -49472.4413 -27305.3186 309.2320 140.0334 152.1706 310834.1016 -11.3712 -10.3094 PRESSURE: 45078000 -332.05 -159.685 11.9833 -159.685 73.0462 314.361 11.9833 314.361 -188.396 GPRESSURE: 45078000 -274.556 -155.348 15.3435 -334.56 144.91 76.2678 -6.86679 273.436 -209.994 PRESSAVG: 45078000 -4.71361 51.1331 -24.4698 51.1331 44.1214 20.321 -24.4698 20.321 44.5106 GPRESSAVG: 45078000 -3.59198 51.629 -23.5774 52.0176 43.7046 19.6599 -24.5787 21.865 44.1413 TIMING: 45078000 CPU: 35119.5, 0.00833079/step Wall: 35119.5, 0.00833079/step, 11.39 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45078000 1876.4275 10410.4924 6920.7358 84.5785 -68043.7818 -462.8631 0.0000 0.0000 21907.8506 -27306.5599 309.5909 -49214.4106 -27134.0843 309.9692 -149.1335 -113.2133 311264.4179 27.9728 28.0847 PRESSURE: 45078500 -657.385 141.848 623.183 141.848 -241.735 237.754 623.183 237.754 -70.2421 GPRESSURE: 45078500 -654.455 -12.4892 543.082 180.02 -219.9 221.374 394.955 421.546 -52.2786 PRESSAVG: 45078500 -33.3284 63.5819 14.733 63.5819 17.8028 0.260469 14.733 0.260469 -6.44552 GPRESSAVG: 45078500 -32.8005 59.6315 13.2789 66.3095 15.75 1.58621 15.774 0.775373 -6.3197 TIMING: 45078500 CPU: 35123.7, 0.00830462/step Wall: 35123.7, 0.00830461/step, 11.3531 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45078500 1904.4687 10360.4852 6891.8568 74.7539 -67839.0683 -565.3706 0.0000 0.0000 21829.7241 -27343.1503 308.4869 -49172.8744 -27175.9568 309.4983 -323.1207 -308.8778 311791.7617 -7.3237 -7.7901 LDB: ============= START OF LOAD BALANCING ============== 35127.5 LDB: ============== END OF LOAD BALANCING =============== 35127.5 LDB: =============== DONE WITH MIGRATION ================ 35127.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35127.9 LDB: Largest compute 2950 load 0.038268 is 12.9% of average load 0.297717 LDB: Average compute 0.010203 is 3.4% of average load 0.297717 LDB: TIME 35127.9 LOAD: AVG 0.297717 MAX 0.319804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35127.9 LOAD: AVG 0.297717 MAX 0.319804 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35127.9 LOAD: AVG 0.297717 MAX 0.313812 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35127.9 LDB: =============== DONE WITH MIGRATION ================ 35127.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45079000 51.1566 -168.127 227.743 -168.127 -279.153 124.149 227.743 124.149 -505.472 GPRESSURE: 45079000 -59.8342 -80.6304 220.38 90.1788 -265.056 305.599 106.329 -18.0818 -468.194 PRESSAVG: 45079000 -25.6284 24.8721 8.80147 24.8721 -47.7637 37.3814 8.80147 37.3814 32.6619 GPRESSAVG: 45079000 -24.8032 25.8507 9.33379 27.6335 -50.3485 36.3634 8.29936 38.0142 31.3692 TIMING: 45079000 CPU: 35127.8, 0.00834184/step Wall: 35127.8, 0.00834185/step, 11.4028 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45079000 1930.0618 10308.3015 6847.0379 69.5817 -67759.8883 -626.7396 0.0000 0.0000 21900.4254 -27331.2197 309.4860 -49231.6451 -27165.6706 309.0749 -244.4896 -264.3613 312196.0770 -13.5767 -14.5942 PRESSURE: 45079500 -215.007 -176.837 27.97 -176.837 -163.254 92.4814 27.97 92.4814 105.089 GPRESSURE: 45079500 -112.828 88.7027 69.5235 -123.794 -204.906 -48.6941 112.662 -78.4433 41.8215 PRESSAVG: 45079500 -30.5829 45.1827 7.7167 45.1827 63.7593 -33.2932 7.7167 -33.2932 3.91187 GPRESSAVG: 45079500 -32.7724 47.324 9.0575 41.7886 64.9263 -33.8277 6.36623 -36.1311 2.78059 TIMING: 45079500 CPU: 35132, 0.00831739/step Wall: 35132, 0.00831739/step, 11.3683 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45079500 1870.8479 10282.2517 6858.9786 90.7607 -67724.8029 -610.8894 0.0000 0.0000 21917.8909 -27314.9626 309.7328 -49232.8535 -27136.0619 309.6876 -91.0573 -91.9707 311277.0000 12.3628 11.6448 WRITING COORDINATES TO DCD FILE AT STEP 45080000 WRITING COORDINATES TO RESTART FILE AT STEP 45080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45080000 117.572 -114.095 163.708 -114.095 73.4615 280.182 163.708 280.182 670.432 GPRESSURE: 45080000 33.9585 -76.8564 56.3463 184.387 134.062 252.06 223.081 324.56 759.133 PRESSAVG: 45080000 -117.673 35.1004 -17.5716 35.1004 53.0258 -37.0727 -17.5716 -37.0727 18.9753 GPRESSAVG: 45080000 -118.838 35.9795 -17.8618 35.7997 51.5806 -36.4386 -18.0162 -38.5826 19.4733 TIMING: 45080000 CPU: 35136.2, 0.00839439/step Wall: 35136.2, 0.00839438/step, 11.4723 hours remaining, 3845.535156 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: 45080000 1911.2175 10385.8937 6922.3219 73.9568 -67866.6470 -578.7442 0.0000 0.0000 22135.6805 -27016.3208 312.8105 -49152.0013 -26851.6699 310.4365 287.1550 309.0511 310865.9695 -15.2240 -15.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45080000 LDB: ============= START OF LOAD BALANCING ============== 35140.9 LDB: ============== END OF LOAD BALANCING =============== 35140.9 LDB: =============== DONE WITH MIGRATION ================ 35140.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35141.3 LDB: Largest compute 952 load 0.038364 is 12.9% of average load 0.297098 LDB: Average compute 0.010228 is 3.4% of average load 0.297098 LDB: TIME 35141.3 LOAD: AVG 0.297098 MAX 0.317332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35141.3 LOAD: AVG 0.297098 MAX 0.317332 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35141.3 LOAD: AVG 0.297098 MAX 0.313265 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35141.3 LDB: =============== DONE WITH MIGRATION ================ 35141.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45080500 -90.5578 -162.954 100.225 -162.954 21.0168 311.645 100.225 311.645 322.379 GPRESSURE: 45080500 181.779 -226.184 -109.844 -174.759 -138.127 322.829 -63.1245 84.4229 229.172 PRESSAVG: 45080500 14.483 -11.6356 27.4392 -11.6356 1.13977 -40.5968 27.4392 -40.5968 3.81234 GPRESSAVG: 45080500 16.2917 -12.099 26.575 -14.2063 0.779893 -41.0944 26.1202 -38.777 2.59634 TIMING: 45080500 CPU: 35140.4, 0.00840969/step Wall: 35140.4, 0.0084097/step, 11.4921 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45080500 1890.7159 10333.8774 6858.4090 79.5070 -67852.0580 -516.7566 0.0000 0.0000 21934.6363 -27271.6690 309.9694 -49206.3054 -27098.8440 311.0567 84.2793 90.9411 310723.5815 6.4784 6.5560 PRESSURE: 45081000 192.499 119.081 251.823 119.081 -77.0964 128.04 251.823 128.04 -1186.78 GPRESSURE: 45081000 251.762 -10.7537 172.138 310.041 -245.513 294.336 220.39 306.937 -996.259 PRESSAVG: 45081000 -43.7565 -3.28055 -25.0432 -3.28055 22.2839 -80.0371 -25.0432 -80.0371 9.70864 GPRESSAVG: 45081000 -42.7771 -3.72233 -26.3204 -2.67239 22.3862 -79.4199 -23.7921 -80.0828 9.98053 TIMING: 45081000 CPU: 35144.6, 0.00840386/step Wall: 35144.6, 0.00840386/step, 11.4829 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45081000 1895.5185 10294.6569 6865.5203 86.7892 -68001.5794 -403.4470 0.0000 0.0000 21876.8733 -27385.6683 309.1531 -49262.5416 -27217.0838 309.3732 -357.1262 -330.0035 310105.2763 -3.9213 -3.4701 PRESSURE: 45081500 41.6866 38.2652 163.384 38.2652 124.64 290.679 163.384 290.679 -171.815 GPRESSURE: 45081500 133.707 246.508 186.406 92.8624 179.473 218.753 185.725 238.06 -186.793 PRESSAVG: 45081500 9.32553 44.0538 24.0297 44.0538 -33.5388 -23.6553 24.0297 -23.6553 6.33019 GPRESSAVG: 45081500 9.39062 43.1833 25.2524 43.0895 -32.5679 -24.4576 24.281 -24.0888 6.4226 TIMING: 45081500 CPU: 35148.8, 0.00836326/step Wall: 35148.8, 0.00836326/step, 11.4263 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45081500 1851.8033 10181.6459 6904.3553 71.6050 -67494.9858 -728.3253 0.0000 0.0000 21771.5670 -27442.3346 307.6650 -49213.9015 -27265.4799 308.9965 -1.8293 42.1292 311750.1560 -5.9610 -5.5849 LDB: ============= START OF LOAD BALANCING ============== 35154.4 LDB: ============== END OF LOAD BALANCING =============== 35154.4 LDB: =============== DONE WITH MIGRATION ================ 35154.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35154.7 LDB: Largest compute 138 load 0.037255 is 12.5% of average load 0.298105 LDB: Average compute 0.010256 is 3.4% of average load 0.298105 LDB: TIME 35154.7 LOAD: AVG 0.298105 MAX 0.323071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35154.7 LOAD: AVG 0.298105 MAX 0.323071 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35154.7 LOAD: AVG 0.298105 MAX 0.314291 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35154.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35154.7 PRESSURE: 45082000 -734.609 468.402 205.676 468.402 -204.633 316.702 205.676 316.702 97.4524 GPRESSURE: 45082000 -773.07 475.436 131.39 419.667 -180.147 89.6204 -8.43509 427.402 230.714 PRESSAVG: 45082000 18.741 43.0353 26.2678 43.0353 -1.75749 26.9342 26.2678 26.9342 41.4331 GPRESSAVG: 45082000 19.104 43.3421 24.5002 44.5227 -0.959251 26.3405 24.8148 27.5921 41.1709 TIMING: 45082000 CPU: 35153, 0.00838772/step Wall: 35153, 0.00838772/step, 11.4586 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45082000 1851.3037 10355.4111 6895.0019 90.5830 -67940.6061 -595.4766 0.0000 0.0000 22068.3304 -27275.4527 311.8587 -49343.7831 -27109.3199 309.4774 -280.5963 -240.8341 309643.0100 19.4722 19.7719 PRESSURE: 45082500 -384.585 -266.244 -89.2458 -266.244 484.55 182.821 -89.2458 182.821 -34.4523 GPRESSURE: 45082500 -282.92 -372.942 -201.088 17.9864 515.801 115.303 18.3742 -65.68 -127.051 PRESSAVG: 45082500 39.3632 19.2148 -43.1932 19.2148 -18.5879 27.1657 -43.1932 27.1657 -21.3093 GPRESSAVG: 45082500 40.8595 19.2112 -41.3976 18.4817 -19.3123 26.2889 -42.2389 23.4294 -21.1793 TIMING: 45082500 CPU: 35157.2, 0.00840875/step Wall: 35157.2, 0.00840875/step, 11.4861 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45082500 1835.5781 10394.0016 6900.0547 81.7761 -67849.3908 -501.2727 0.0000 0.0000 21973.8019 -27165.4511 310.5229 -49139.2530 -26999.7270 309.2416 21.8376 35.2767 310474.4252 -0.1780 0.1226 PRESSURE: 45083000 672.15 -218.79 -493.726 -218.79 407.458 -263.126 -493.726 -263.126 307.414 GPRESSURE: 45083000 684.904 -136.85 -497.751 -298.763 399.184 -232.126 -367.646 -105.132 328.358 PRESSAVG: 45083000 31.8031 53.1916 -54.4065 53.1916 29.8076 -41.2378 -54.4065 -41.2378 5.36275 GPRESSAVG: 45083000 31.5582 51.642 -53.664 51.6335 30.0801 -40.8436 -56.279 -39.2851 5.36335 TIMING: 45083000 CPU: 35161.4, 0.00835858/step Wall: 35161.4, 0.00835858/step, 11.4164 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45083000 1849.4780 10376.9249 6842.3249 86.3535 -67649.2703 -699.0694 0.0000 0.0000 21995.2589 -27197.9995 310.8261 -49193.2584 -27027.4930 311.2285 462.3406 470.8154 310123.1520 22.3245 22.3339 PRESSURE: 45083500 385.961 23.8108 -397.398 23.8108 196.553 149.192 -397.398 149.192 466.352 GPRESSURE: 45083500 524.722 -119.603 -308.431 23.6083 304.1 183.309 -395.344 328.857 270.832 PRESSAVG: 45083500 -15.5734 20.7093 -52.6768 20.7093 33.0281 -11.588 -52.6768 -11.588 -45.9326 GPRESSAVG: 45083500 -15.0358 20.4011 -50.8936 19.3241 34.4657 -12.3436 -53.9275 -11.0441 -45.2991 TIMING: 45083500 CPU: 35165.6, 0.00839771/step Wall: 35165.6, 0.00839771/step, 11.4687 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45083500 1893.1868 10287.4167 6909.3278 78.1365 -67811.9729 -545.0055 0.0000 0.0000 21858.6599 -27330.2506 308.8958 -49188.9106 -27167.0202 310.2947 349.6219 366.5510 310163.3831 -9.4926 -8.6230 LDB: ============= START OF LOAD BALANCING ============== 35167.8 LDB: ============== END OF LOAD BALANCING =============== 35167.8 LDB: =============== DONE WITH MIGRATION ================ 35167.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35168.1 LDB: Largest compute 952 load 0.039450 is 13.2% of average load 0.297985 LDB: Average compute 0.010227 is 3.4% of average load 0.297985 LDB: TIME 35168.1 LOAD: AVG 0.297985 MAX 0.321403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35168.1 LOAD: AVG 0.297985 MAX 0.321403 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35168.1 LOAD: AVG 0.297985 MAX 0.314117 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35168.1 LDB: =============== DONE WITH MIGRATION ================ 35168.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45084000 14.8049 148.291 159.655 148.291 -362.138 -70.6109 159.655 -70.6109 253.956 GPRESSURE: 45084000 -35.9948 64.6467 67.5098 105.263 -273.5 -190.782 32.2783 -51.1082 247.832 PRESSAVG: 45084000 1.54844 70.0517 -46.2592 70.0517 -24.0542 -4.51486 -46.2592 -4.51486 6.12363 GPRESSAVG: 45084000 -0.486974 69.9353 -47.3453 67.8195 -23.5899 -2.75556 -46.9487 -5.04496 8.30938 TIMING: 45084000 CPU: 35169.8, 0.00842859/step Wall: 35169.8, 0.00842859/step, 11.5097 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45084000 1885.7589 10257.3938 6875.1674 88.7904 -67927.3150 -580.6114 0.0000 0.0000 21776.1193 -27624.6967 307.7293 -49400.8160 -27446.3911 309.2056 -31.1255 -20.5540 310576.0496 -5.4607 -5.2558 PRESSURE: 45084500 475.015 -205.242 146.711 -205.242 318.257 -172.166 146.711 -172.166 -135.708 GPRESSURE: 45084500 435.397 -132.884 58.368 -28.5641 321.314 -33.2431 162.413 -226.519 -44.4227 PRESSAVG: 45084500 -11.3545 67.005 5.5694 67.005 -18.3322 24.5629 5.5694 24.5629 -25.1016 GPRESSAVG: 45084500 -8.78314 68.6063 6.30626 67.3889 -17.3717 24.5379 7.56348 24.8622 -25.7013 TIMING: 45084500 CPU: 35174, 0.00838354/step Wall: 35174, 0.00838354/step, 11.447 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45084500 1842.7510 10144.2476 6877.5287 93.9594 -67819.2240 -666.9447 0.0000 0.0000 21957.1624 -27570.5196 310.2877 -49527.6820 -27393.0940 308.8101 219.1881 237.4295 311858.3504 -18.2628 -17.2854 WRITING COORDINATES TO DCD FILE AT STEP 45085000 WRITING COORDINATES TO RESTART FILE AT STEP 45085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45085000 161.714 -108.058 -225.8 -108.058 642.369 52.6467 -225.8 52.6467 -28.5842 GPRESSURE: 45085000 258.926 46.9558 -98.6327 -192.139 539.27 197.909 -323.04 190.064 -34.5729 PRESSAVG: 45085000 31.3 32.8642 -54.2111 32.8642 -44.7911 12.8019 -54.2111 12.8019 -17.1679 GPRESSAVG: 45085000 31.1858 34.0674 -54.4863 30.34 -43.5394 14.1006 -55.8618 15.0065 -15.8183 TIMING: 45085000 CPU: 35178.2, 0.00838656/step Wall: 35178.2, 0.00838656/step, 11.45 hours remaining, 3845.535156 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: 45085000 1828.0730 10310.8732 6834.5918 84.1980 -67942.7294 -526.0743 0.0000 0.0000 21993.5517 -27417.5159 310.8020 -49411.0677 -27251.2579 309.2637 258.4998 254.5412 309871.1117 -10.2197 -9.3906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45085000 LDB: ============= START OF LOAD BALANCING ============== 35181.2 LDB: ============== END OF LOAD BALANCING =============== 35181.2 LDB: =============== DONE WITH MIGRATION ================ 35181.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35181.6 LDB: Largest compute 952 load 0.041763 is 14.0% of average load 0.297814 LDB: Average compute 0.010262 is 3.4% of average load 0.297814 LDB: TIME 35181.6 LOAD: AVG 0.297814 MAX 0.322476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35181.6 LOAD: AVG 0.297814 MAX 0.322476 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35181.6 LOAD: AVG 0.297814 MAX 0.314089 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35181.6 LDB: =============== DONE WITH MIGRATION ================ 35181.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45085500 -723.957 -86.7694 -166.37 -86.7694 -128.002 59.0789 -166.37 59.0789 -285.864 GPRESSURE: 45085500 -577.237 -177.053 -187.441 -129.79 -181.922 -21.4765 -276.008 -124.33 -323.95 PRESSAVG: 45085500 -8.04215 81.5052 -42.4181 81.5052 29.8194 25.7148 -42.4181 25.7148 6.5733 GPRESSAVG: 45085500 -10.0005 79.7911 -42.9452 81.9676 30.8955 25.7613 -44.041 24.533 8.45688 TIMING: 45085500 CPU: 35182.4, 0.00840316/step Wall: 35182.4, 0.00840316/step, 11.4715 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45085500 1870.3679 10441.6509 6817.2790 79.7714 -67857.1332 -465.0666 0.0000 0.0000 21867.0177 -27246.1130 309.0139 -49113.1307 -27083.8466 310.8662 -379.2741 -361.0361 311778.4407 9.4502 9.7840 PRESSURE: 45086000 -136.268 40.95 112.891 40.95 -145.408 332.301 112.891 332.301 -490.809 GPRESSURE: 45086000 -207.655 -82.7251 181.34 133.876 -161.845 346.205 138.758 334.876 -375.426 PRESSAVG: 45086000 27.9929 -16.0807 -11.1708 -16.0807 -34.9843 9.00971 -11.1708 9.00971 5.40511 GPRESSAVG: 45086000 27.062 -16.9586 -10.8103 -14.8205 -35.5925 8.39628 -12.6586 10.2566 5.75947 TIMING: 45086000 CPU: 35186.5, 0.00832428/step Wall: 35186.5, 0.00832428/step, 11.3626 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45086000 1856.8127 10256.4061 6839.0910 74.1756 -67641.8359 -621.2716 0.0000 0.0000 22011.7510 -27224.8710 311.0592 -49236.6220 -27048.3377 310.6506 -257.4953 -248.3088 312360.1967 -0.5288 -0.9237 PRESSURE: 45086500 736.809 -26.6591 -52.2801 -26.6591 -93.479 427.648 -52.2801 427.648 282.55 GPRESSURE: 45086500 656.758 -37.6962 142.453 119.592 119.956 379.935 -78.3795 216.918 139.189 PRESSAVG: 45086500 -17.7775 28.334 -40.1449 28.334 32.4913 -6.74168 -40.1449 -6.74168 -3.92837 GPRESSAVG: 45086500 -16.8582 29.1986 -38.6415 28.2846 32.7312 -8.1323 -41.12 -7.52058 -5.46553 TIMING: 45086500 CPU: 35190.7, 0.00834232/step Wall: 35190.7, 0.00834232/step, 11.3861 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45086500 1813.0034 10366.6175 6822.9515 76.7044 -67702.6392 -689.3559 0.0000 0.0000 21868.1175 -27444.6009 309.0294 -49312.7184 -27271.9083 310.1823 308.6270 305.3009 310874.5742 3.5951 3.4691 LDB: ============= START OF LOAD BALANCING ============== 35194.6 LDB: ============== END OF LOAD BALANCING =============== 35194.6 LDB: =============== DONE WITH MIGRATION ================ 35194.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35194.9 LDB: Largest compute 1400 load 0.040110 is 13.5% of average load 0.297942 LDB: Average compute 0.010257 is 3.4% of average load 0.297942 LDB: TIME 35194.9 LOAD: AVG 0.297942 MAX 0.315353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35194.9 LOAD: AVG 0.297942 MAX 0.315353 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35194.9 LOAD: AVG 0.297942 MAX 0.314007 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35194.9 LDB: =============== DONE WITH MIGRATION ================ 35194.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45087000 376.143 -320.731 -220.328 -320.731 -127.382 199.173 -220.328 199.173 -299.748 GPRESSURE: 45087000 407.662 -283.621 -71.0513 -363.957 -99.0159 61.275 -33.7269 71.7841 -378.654 PRESSAVG: 45087000 -0.835752 36.7072 23.3502 36.7072 0.827078 45.1153 23.3502 45.1153 -15.5524 GPRESSAVG: 45087000 -0.485903 36.6524 23.7748 36.9917 -0.326718 44.8823 24.9748 45.0612 -14.479 TIMING: 45087000 CPU: 35194.9, 0.00839701/step Wall: 35194.9, 0.00839701/step, 11.4596 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45087000 1870.3033 10401.1633 6849.7823 75.9006 -67662.8731 -649.1475 0.0000 0.0000 22135.0899 -26979.7812 312.8021 -49114.8711 -26807.2966 310.7533 -16.9958 -23.3359 312016.9960 -5.1870 -5.0972 PRESSURE: 45087500 927.182 229.417 200.396 229.417 -332.07 26.1111 200.396 26.1111 662.518 GPRESSURE: 45087500 950.498 169.724 93.8856 310.815 -239.873 -34.1267 233.132 173.407 585.921 PRESSAVG: 45087500 12.9683 -13.0248 -38.097 -13.0248 -7.83832 48.4944 -38.097 48.4944 -39.9939 GPRESSAVG: 45087500 15.2256 -12.5239 -39.0172 -11.2929 -10.9012 49.0851 -38.0349 49.5596 -40.7012 TIMING: 45087500 CPU: 35199.1, 0.00835291/step Wall: 35199.1, 0.00835291/step, 11.3982 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45087500 1872.3706 10436.2973 6873.2213 84.6328 -67881.5765 -425.4309 0.0000 0.0000 21909.7442 -27130.7412 309.6177 -49040.4855 -26959.4222 311.2577 419.2103 432.1818 311987.7251 -11.6213 -12.1256 PRESSURE: 45088000 -154.689 25.7567 -143.085 25.7567 -364.848 -53.9826 -143.085 -53.9826 -17.8131 GPRESSURE: 45088000 -375.32 71.2962 -223.432 -68.7886 -289.067 -141.162 -29.8465 40.3944 118.146 PRESSAVG: 45088000 17.4013 12.3828 9.01615 12.3828 28.6596 -30.1171 9.01615 -30.1171 -5.82444 GPRESSAVG: 45088000 17.0712 12.1469 8.15367 12.4952 27.3645 -29.8707 11.9687 -31.4497 -5.95757 TIMING: 45088000 CPU: 35203.2, 0.00835704/step Wall: 35203.2, 0.00835704/step, 11.4027 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45088000 1858.0840 10377.7534 6795.3706 81.7023 -67886.8968 -565.6492 0.0000 0.0000 22274.3909 -27065.2448 314.7707 -49339.6358 -26886.9242 311.7151 -179.1165 -182.0802 310584.8377 13.4122 12.8261 LDB: ============= START OF LOAD BALANCING ============== 35208 LDB: ============== END OF LOAD BALANCING =============== 35208 LDB: =============== DONE WITH MIGRATION ================ 35208 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35208.3 LDB: Largest compute 140 load 0.041223 is 13.9% of average load 0.297073 LDB: Average compute 0.010220 is 3.4% of average load 0.297073 LDB: TIME 35208.3 LOAD: AVG 0.297073 MAX 0.319395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35208.3 LOAD: AVG 0.297073 MAX 0.319395 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35208.3 LOAD: AVG 0.297073 MAX 0.31322 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35208.3 LDB: =============== DONE WITH MIGRATION ================ 35208.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45088500 -426.396 -203.315 60.5632 -203.315 238.973 33.2147 60.5632 33.2147 296.259 GPRESSURE: 45088500 -380.218 -345.531 157.463 -123.915 325.044 259.428 -101.328 -151.727 273.86 PRESSAVG: 45088500 -45.0902 -11.3864 4.9845 -11.3864 -20.9359 34.3304 4.9845 34.3304 5.66001 GPRESSAVG: 45088500 -44.0816 -9.71015 6.30839 -11.2259 -19.8868 33.1592 4.11423 34.4978 6.18164 TIMING: 45088500 CPU: 35207.4, 0.00840979/step Wall: 35207.4, 0.00840979/step, 11.4735 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45088500 1846.6700 10423.1089 6819.8546 79.9643 -67637.3306 -665.0221 0.0000 0.0000 21860.4683 -27272.2866 308.9213 -49132.7549 -27107.9438 311.2170 36.2787 72.8951 310581.1134 -20.1220 -19.2623 PRESSURE: 45089000 1091.45 -179.785 -119.325 -179.785 5.44666 270.985 -119.325 270.985 -111.517 GPRESSURE: 45089000 1003.11 -84.8747 -3.90568 9.81786 56.9373 318.214 -241.293 115.224 14.1606 PRESSAVG: 45089000 48.5711 2.44239 19.1586 2.44239 -34.5264 32.3105 19.1586 32.3105 15.8894 GPRESSAVG: 45089000 46.8257 1.38556 19.3707 3.37157 -32.0953 33.4649 15.7866 31.9283 15.2567 TIMING: 45089000 CPU: 35211.6, 0.0083779/step Wall: 35211.6, 0.0083779/step, 11.4289 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45089000 1815.4584 10449.4542 6842.2081 78.8452 -67633.6117 -614.4686 0.0000 0.0000 21674.4533 -27387.6611 306.2926 -49062.1145 -27216.8488 309.6852 328.4614 358.0692 311372.9552 9.9780 9.9957 PRESSURE: 45089500 -754.875 -22.8909 -61.4088 -22.8909 -125.101 230.049 -61.4088 230.049 349.213 GPRESSURE: 45089500 -560.352 -19.3136 -166.707 190.483 -244.645 110.994 17.5566 145.294 331.455 PRESSAVG: 45089500 10.4527 54.1122 34.7713 54.1122 -37.7712 -53.4586 34.7713 -53.4586 -7.8828 GPRESSAVG: 45089500 12.4076 55.3626 34.901 54.0897 -39.521 -53.8824 35.4324 -52.5545 -9.50315 TIMING: 45089500 CPU: 35215.8, 0.00837457/step Wall: 35215.8, 0.00837457/step, 11.4231 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45089500 1805.5175 10311.4567 6837.9174 84.2754 -67788.4022 -653.0733 0.0000 0.0000 21828.2061 -27574.1024 308.4654 -49402.3086 -27401.4856 309.0440 -176.9210 -157.8474 311182.8571 -11.7338 -12.2055 LDB: ============= START OF LOAD BALANCING ============== 35221.4 LDB: ============== END OF LOAD BALANCING =============== 35221.4 LDB: =============== DONE WITH MIGRATION ================ 35221.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35221.7 LDB: Largest compute 952 load 0.037471 is 12.6% of average load 0.297487 LDB: Average compute 0.010202 is 3.4% of average load 0.297487 LDB: TIME 35221.7 LOAD: AVG 0.297487 MAX 0.315271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35221.7 LOAD: AVG 0.297487 MAX 0.315271 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35221.7 LOAD: AVG 0.297487 MAX 0.31374 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35221.7 LDB: =============== DONE WITH MIGRATION ================ 35221.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45090000 WRITING COORDINATES TO RESTART FILE AT STEP 45090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45090000 310.866 -86.0469 101.581 -86.0469 134.259 -242.505 101.581 -242.505 -99.2158 GPRESSURE: 45090000 302.362 -97.1082 182.169 35.9448 198.217 -320.107 42.3527 -99.4246 -147.057 PRESSAVG: 45090000 39.7444 62.222 -0.15573 62.222 -88.4907 -22.9315 -0.15573 -22.9315 -25.7396 GPRESSAVG: 45090000 37.3092 62.8898 -0.638779 59.4296 -85.2136 -24.7528 0.415708 -21.3089 -25.4216 TIMING: 45090000 CPU: 35220, 0.00840518/step Wall: 35220, 0.00840518/step, 11.4637 hours remaining, 3845.535156 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: 45090000 1798.1805 10306.3924 6887.3772 78.2444 -67919.9101 -572.8482 0.0000 0.0000 21826.5736 -27595.9903 308.4423 -49422.5639 -27424.6613 307.6985 115.3029 117.8408 310328.5417 -24.8287 -24.4420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45090000 PRESSURE: 45090500 58.3079 162.458 170.169 162.458 16.0671 -79.8803 170.169 -79.8803 -157.484 GPRESSURE: 45090500 196.126 113.948 168.744 156.948 -115.221 -76.7484 -54.704 -12.8875 -164.073 PRESSAVG: 45090500 65.7502 59.7039 -13.6726 59.7039 -52.9625 -40.1898 -13.6726 -40.1898 -27.589 GPRESSAVG: 45090500 64.9799 57.7968 -14.0636 60.2596 -51.1949 -37.4832 -14.4355 -42.5402 -26.8088 TIMING: 45090500 CPU: 35224.2, 0.00838067/step Wall: 35224.2, 0.00838067/step, 11.4291 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45090500 1866.1044 10465.3249 6887.8660 74.7978 -67868.2991 -634.0458 0.0000 0.0000 21913.5493 -27294.7026 309.6714 -49208.2519 -27126.2780 308.8926 -27.7031 -27.7228 310735.2761 -4.9338 -4.3413 PRESSURE: 45091000 -804.194 110.949 355.08 110.949 138.098 232.63 355.08 232.63 -65.5809 GPRESSURE: 45091000 -684.557 249.477 382.459 115.519 61.1069 121.243 484.157 117.285 -59.7708 PRESSAVG: 45091000 33.1123 36.7608 -10.9834 36.7608 -76.2524 -34.9226 -10.9834 -34.9226 19.9146 GPRESSAVG: 45091000 33.0346 37.311 -10.5452 35.3702 -76.0968 -36.6334 -11.0128 -36.199 20.2375 TIMING: 45091000 CPU: 35228.4, 0.00840252/step Wall: 35228.4, 0.00840252/step, 11.4578 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45091000 1867.4128 10424.5167 6835.2986 83.5081 -67623.5052 -772.1083 0.0000 0.0000 21885.9777 -27298.8996 309.2818 -49184.8773 -27131.8887 309.9638 -243.8925 -227.7403 310726.9531 -7.7418 -7.6082 PRESSURE: 45091500 489.33 -254.333 -114.915 -254.333 -461.254 -68.9083 -114.915 -68.9083 -47.8032 GPRESSURE: 45091500 460.819 -97.4359 -183.302 -86.5804 -310.966 89.4034 62.5869 -219.883 -78.3138 PRESSAVG: 45091500 61.8165 23.6446 -18.7728 23.6446 -40.8001 -46.0554 -18.7728 -46.0554 -20.8375 GPRESSAVG: 45091500 62.0144 21.4057 -19.4482 24.5799 -39.2622 -48.183 -20.386 -43.7551 -20.3133 TIMING: 45091500 CPU: 35232.6, 0.008435/step Wall: 35232.6, 0.00843499/step, 11.5009 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45091500 1908.8655 10345.5424 6872.1981 88.2897 -67814.8291 -645.2696 0.0000 0.0000 22030.6368 -27214.5661 311.3261 -49245.2029 -27046.4226 309.9604 -6.5756 23.8465 311153.3148 0.0596 0.8130 LDB: ============= START OF LOAD BALANCING ============== 35234.9 LDB: ============== END OF LOAD BALANCING =============== 35234.9 LDB: =============== DONE WITH MIGRATION ================ 35234.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35235.2 LDB: Largest compute 952 load 0.037735 is 12.7% of average load 0.297306 LDB: Average compute 0.010217 is 3.4% of average load 0.297306 LDB: TIME 35235.2 LOAD: AVG 0.297306 MAX 0.31817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35235.2 LOAD: AVG 0.297306 MAX 0.31817 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35235.2 LOAD: AVG 0.297306 MAX 0.313097 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35235.2 LDB: =============== DONE WITH MIGRATION ================ 35235.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45092000 858.488 217.709 6.42412 217.709 455.387 -299.779 6.42412 -299.779 502.642 GPRESSURE: 45092000 681.254 219.217 -73.5577 -4.25369 589.131 -299.255 -75.4992 -230.789 648.852 PRESSAVG: 45092000 -6.10223 -14.3014 -50.854 -14.3014 -22.2288 24.6512 -50.854 24.6512 18.889 GPRESSAVG: 45092000 -4.73317 -14.3281 -50.1394 -13.3101 -22.8916 26.6789 -50.3128 26.1699 21.0326 TIMING: 45092000 CPU: 35236.9, 0.00843532/step Wall: 35236.9, 0.00843532/step, 11.5002 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45092000 1775.0667 10315.0215 6884.1149 87.3361 -67720.6259 -639.0123 0.0000 0.0000 21847.8610 -27450.2380 308.7432 -49298.0990 -27269.8920 309.2926 605.5056 639.7459 309167.0043 -3.1473 -2.1974 PRESSURE: 45092500 431.282 -173.682 353.935 -173.682 476.2 41.835 353.935 41.835 -328.66 GPRESSURE: 45092500 394.079 -250.793 222.167 -160.419 508.773 -52.674 327.374 124.08 -255.643 PRESSAVG: 45092500 69.1947 0.610702 -9.34676 0.610702 -76.3036 -72.3499 -9.34676 -72.3499 2.98285 GPRESSAVG: 45092500 69.1565 2.135 -8.46937 1.54445 -76.9044 -71.9851 -10.1146 -73.6093 2.54411 TIMING: 45092500 CPU: 35241, 0.00833999/step Wall: 35241, 0.00833999/step, 11.369 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45092500 1846.2658 10321.7904 6853.2519 95.2736 -67772.8358 -538.4243 0.0000 0.0000 21815.6735 -27379.0049 308.2883 -49194.6784 -27215.3957 309.9819 192.9404 215.7361 309369.8165 -1.3753 -1.7346 PRESSURE: 45093000 -371.069 -384.067 170.309 -384.067 -631.363 510.192 170.309 510.192 -203.313 GPRESSURE: 45093000 -313.803 -187.071 194.764 -373.541 -630.543 506.995 -63.4844 441.586 -220.256 PRESSAVG: 45093000 26.2052 48.2044 21.7808 48.2044 -68.215 -7.95569 21.7808 -7.95569 -17.3523 GPRESSAVG: 45093000 25.0277 48.6489 23.8144 50.5747 -67.5658 -8.39299 20.4042 -8.27965 -15.8608 TIMING: 45093000 CPU: 35245.2, 0.00839612/step Wall: 35245.2, 0.00839612/step, 11.4444 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45093000 1822.6437 10393.9851 6864.2463 79.5773 -67758.0842 -874.9299 0.0000 0.0000 22028.4676 -27444.0940 311.2954 -49472.5616 -27273.5119 309.6295 -401.9153 -388.2007 308649.8161 -19.7873 -19.4663 LDB: ============= START OF LOAD BALANCING ============== 35248.3 LDB: ============== END OF LOAD BALANCING =============== 35248.3 LDB: =============== DONE WITH MIGRATION ================ 35248.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35248.6 LDB: Largest compute 952 load 0.037951 is 12.7% of average load 0.298703 LDB: Average compute 0.010258 is 3.4% of average load 0.298703 LDB: TIME 35248.6 LOAD: AVG 0.298703 MAX 0.323636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35248.6 LOAD: AVG 0.298703 MAX 0.323636 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35248.6 LOAD: AVG 0.298703 MAX 0.314337 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35248.6 LDB: =============== DONE WITH MIGRATION ================ 35248.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45093500 -581.912 78.0494 13.2591 78.0494 -481.841 -354.092 13.2591 -354.092 -754.85 GPRESSURE: 45093500 -357.254 -96.7963 141.821 89.6437 -570.18 -402.93 105.6 -368.187 -791.225 PRESSAVG: 45093500 49.59 -1.10214 -34.3393 -1.10214 -73.5184 33.2765 -34.3393 33.2765 -4.47947 GPRESSAVG: 45093500 50.2607 -1.76356 -32.8091 -3.2997 -75.3446 33.4782 -33.0334 34.1738 -6.11453 TIMING: 45093500 CPU: 35249.4, 0.00838759/step Wall: 35249.4, 0.00838759/step, 11.4316 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45093500 1910.6003 10234.1712 6896.7661 89.1659 -68026.2764 -544.1711 0.0000 0.0000 21891.6217 -27548.1223 309.3616 -49439.7440 -27387.1355 309.7449 -606.2011 -572.8864 310477.3171 -9.4693 -10.3995 PRESSURE: 45094000 -321.349 -52.2106 133.275 -52.2106 -119.348 -20.5191 133.275 -20.5191 -804.961 GPRESSURE: 45094000 -340.71 51.0181 15.9688 -34.0911 -33.2994 97.4457 53.8291 -143.11 -825.965 PRESSAVG: 45094000 72.253 53.5148 39.0321 53.5148 -38.8744 11.4668 39.0321 11.4668 7.7458 GPRESSAVG: 45094000 71.3583 52.026 36.2467 52.6628 -37.2957 11.762 38.8627 11.8739 7.68799 TIMING: 45094000 CPU: 35253.6, 0.00833983/step Wall: 35253.6, 0.00833983/step, 11.3653 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45094000 1838.0903 10336.0494 6818.8465 68.6922 -67792.8604 -686.1459 0.0000 0.0000 21877.9115 -27539.4165 309.1678 -49417.3280 -27367.0830 310.2822 -415.2194 -399.9917 310607.8429 13.7081 13.9169 PRESSURE: 45094500 -230.008 215.015 23.3996 215.015 -181.436 89.4791 23.3996 89.4791 1175.25 GPRESSURE: 45094500 -100.917 229.365 -79.5802 304.059 -150.891 66.1512 268.376 143.968 1067.99 PRESSAVG: 45094500 -14.3871 55.6943 -20.6396 55.6943 -54.258 13.3712 -20.6396 13.3712 -8.37786 GPRESSAVG: 45094500 -16.2012 54.8503 -22.1411 56.0023 -54.7133 14.4145 -19.2917 14.1287 -9.03067 TIMING: 45094500 CPU: 35257.7, 0.00831294/step Wall: 35257.7, 0.00831294/step, 11.3275 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45094500 1805.5071 10232.8806 6836.0481 72.9160 -67985.4599 -575.5623 0.0000 0.0000 22010.6710 -27602.9993 311.0439 -49613.6704 -27421.7376 309.4648 254.6023 272.0600 310040.6521 -25.6743 -26.6484 LDB: ============= START OF LOAD BALANCING ============== 35261.7 LDB: ============== END OF LOAD BALANCING =============== 35261.7 LDB: =============== DONE WITH MIGRATION ================ 35261.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35262 LDB: Largest compute 138 load 0.037986 is 12.8% of average load 0.297581 LDB: Average compute 0.010249 is 3.4% of average load 0.297581 LDB: TIME 35262 LOAD: AVG 0.297581 MAX 0.320047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35262 LOAD: AVG 0.297581 MAX 0.320047 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35262 LOAD: AVG 0.297581 MAX 0.313142 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35262 LDB: =============== DONE WITH MIGRATION ================ 35262 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45095000 WRITING COORDINATES TO RESTART FILE AT STEP 45095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45095000 -149.924 -213.551 298.828 -213.551 401.429 591.824 298.828 591.824 -279.546 GPRESSURE: 45095000 -71.3368 -184.255 92.3287 -428.37 304.187 557.543 179.248 510.318 -189.811 PRESSAVG: 45095000 24.8183 57.0308 -12.7011 57.0308 -42.6728 -17.4172 -12.7011 -17.4172 6.24716 GPRESSAVG: 45095000 26.2992 58.8307 -10.2528 54.6933 -43.9803 -20.1585 -12.8005 -18.8438 5.32804 TIMING: 45095000 CPU: 35262, 0.00845695/step Wall: 35262, 0.00845695/step, 11.5226 hours remaining, 3845.535156 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: 45095000 1832.2501 10311.0018 6838.9899 90.0217 -67747.8841 -649.0575 0.0000 0.0000 21867.7767 -27456.9015 309.0246 -49324.6781 -27289.2085 309.5083 -9.3473 14.3464 309493.3466 -3.8691 -4.1177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45095000 PRESSURE: 45095500 -238.298 176.254 129.551 176.254 -453.033 444.423 129.551 444.423 572.968 GPRESSURE: 45095500 -236.639 160.518 225.53 76.6794 -256.543 377.104 -61.8159 407.174 403.26 PRESSAVG: 45095500 26.4187 42.6765 67.222 42.6765 -23.631 24.3084 67.222 24.3084 -16.0078 GPRESSAVG: 45095500 25.7521 43.2882 68.1462 42.5906 -24.2518 25.1103 65.4868 24.7997 -17.7651 TIMING: 45095500 CPU: 35266.2, 0.00843514/step Wall: 35266.2, 0.00843514/step, 11.4917 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45095500 1844.5110 10277.6917 6879.3399 72.4039 -67707.3101 -568.5787 0.0000 0.0000 21819.8361 -27382.1062 308.3471 -49201.9423 -27211.0360 309.2384 -39.4541 -29.9740 309262.8545 -4.4067 -5.4216 PRESSURE: 45096000 134.197 -68.6868 257.972 -68.6868 86.7785 34.3333 257.972 34.3333 137.747 GPRESSURE: 45096000 205.943 -139.651 150.827 -70.3733 76.9605 -186.45 93.1279 93.1133 197.328 PRESSAVG: 45096000 -36.3236 17.187 136.459 17.187 -14.581 56.725 136.459 56.725 -9.01839 GPRESSAVG: 45096000 -35.0863 17.6282 134.729 18.9445 -14.7753 57.4126 134.496 57.9111 -11.1383 TIMING: 45096000 CPU: 35270.4, 0.00839702/step Wall: 35270.4, 0.00839702/step, 11.4386 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45096000 1826.6547 10398.6247 6927.5374 105.4598 -68094.6041 -541.7664 0.0000 0.0000 21840.8709 -27537.2230 308.6444 -49378.0939 -27370.2898 310.2531 119.5741 160.0771 309356.5721 -19.9743 -20.3333 LDB: ============= START OF LOAD BALANCING ============== 35275.1 LDB: ============== END OF LOAD BALANCING =============== 35275.1 LDB: =============== DONE WITH MIGRATION ================ 35275.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35275.5 LDB: Largest compute 137 load 0.037159 is 12.5% of average load 0.297419 LDB: Average compute 0.010218 is 3.4% of average load 0.297419 LDB: TIME 35275.5 LOAD: AVG 0.297419 MAX 0.32257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35275.5 LOAD: AVG 0.297419 MAX 0.32257 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35275.5 LOAD: AVG 0.297419 MAX 0.312243 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35275.5 LDB: =============== DONE WITH MIGRATION ================ 35275.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45096500 280.29 -12.7235 315.963 -12.7235 -769.35 -168.812 315.963 -168.812 -327.528 GPRESSURE: 45096500 216.229 -146.291 430.526 56.3484 -626.739 -110.919 257.972 -281.442 -293.386 PRESSAVG: 45096500 -18.4019 102.785 62.1335 102.785 -52.306 -14.1172 62.1335 -14.1172 4.63762 GPRESSAVG: 45096500 -18.9996 101.274 64.1037 104.168 -51.5911 -11.9587 64.8206 -16.0416 4.85172 TIMING: 45096500 CPU: 35274.6, 0.00842854/step Wall: 35274.6, 0.00842854/step, 11.4804 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45096500 1906.3743 10464.6388 6812.9495 81.0915 -67960.5386 -436.6424 0.0000 0.0000 21998.7869 -27133.3399 310.8760 -49132.1268 -26964.5089 310.7269 -272.1962 -234.6319 311358.5951 -22.0234 -21.9130 PRESSURE: 45097000 614.28 -362.885 92.3422 -362.885 401.781 -349.905 92.3422 -349.905 613.128 GPRESSURE: 45097000 761.372 -282.225 -74.7668 -242.359 392.125 -194.017 20.8893 -285.59 551.288 PRESSAVG: 45097000 27.1214 69.8825 65.4396 69.8825 2.53297 -17.778 65.4396 -17.778 1.94226 GPRESSAVG: 45097000 27.2426 73.02 65.8335 69.9247 2.07501 -17.4266 66.8162 -17.7562 1.84497 TIMING: 45097000 CPU: 35278.8, 0.00835704/step Wall: 35278.8, 0.00835704/step, 11.3818 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45097000 1838.9498 10129.7409 6853.5989 72.9986 -68010.0636 -391.2833 0.0000 0.0000 22042.0323 -27464.0264 311.4871 -49506.0586 -27288.0319 310.3874 543.0631 568.2616 310547.0631 10.5322 10.3875 PRESSURE: 45097500 -94.4847 426.069 10.8336 426.069 -499.595 62.6043 10.8336 62.6043 298.939 GPRESSURE: 45097500 -103.688 251.083 77.0284 297.491 -446.086 180.449 -6.05062 -19.4017 240.51 PRESSAVG: 45097500 21.4543 38.5532 6.64347 38.5532 -30.7052 48.7714 6.64347 48.7714 -2.48113 GPRESSAVG: 45097500 20.0123 35.7092 5.29146 39.9673 -32.8978 48.1497 8.40649 48.0709 -3.0601 TIMING: 45097500 CPU: 35282.9, 0.00831565/step Wall: 35282.9, 0.00831565/step, 11.3243 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45097500 1879.2239 10311.6425 6876.8295 73.0675 -67714.4658 -665.4378 0.0000 0.0000 21868.2521 -27370.8882 309.0313 -49239.1403 -27202.5129 310.3933 -98.3802 -103.0877 310845.0997 -3.9107 -5.3152 LDB: ============= START OF LOAD BALANCING ============== 35288.5 LDB: ============== END OF LOAD BALANCING =============== 35288.5 LDB: =============== DONE WITH MIGRATION ================ 35288.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35288.9 LDB: Largest compute 1466 load 0.036965 is 12.4% of average load 0.297097 LDB: Average compute 0.010227 is 3.4% of average load 0.297097 LDB: TIME 35288.9 LOAD: AVG 0.297097 MAX 0.318129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35288.9 LOAD: AVG 0.297097 MAX 0.318129 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35288.9 LOAD: AVG 0.297097 MAX 0.313179 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35288.9 LDB: =============== DONE WITH MIGRATION ================ 35288.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45098000 -174.512 595.451 -318.28 595.451 111.567 106.293 -318.28 106.293 615.202 GPRESSURE: 45098000 -104.972 573.049 -388.284 374.556 95.0239 119.877 -323.365 199.323 581.076 PRESSAVG: 45098000 91.0579 38.5171 -20.2723 38.5171 -54.308 37.9102 -20.2723 37.9102 -12.7943 GPRESSAVG: 45098000 90.6679 38.6396 -19.0188 38.8105 -54.6894 37.128 -17.3939 38.3287 -12.7197 TIMING: 45098000 CPU: 35287.1, 0.00840494/step Wall: 35287.1, 0.00840494/step, 11.4447 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45098000 1845.7861 10326.7171 6803.8793 85.6329 -68069.2432 -468.1620 0.0000 0.0000 21906.7058 -27568.6840 309.5747 -49475.3898 -27389.4156 308.3843 184.0854 190.3760 310565.5294 7.9852 7.7529 PRESSURE: 45098500 -183.538 -454.452 -395.291 -454.452 -48.5469 277.205 -395.291 277.205 -277.143 GPRESSURE: 45098500 -185.898 -388.347 -520.967 -130.716 -41.2705 213.599 -298.975 269.326 -247.153 PRESSAVG: 45098500 49.2793 -4.96214 49.0477 -4.96214 -47.9468 28.3271 49.0477 28.3271 11.6695 GPRESSAVG: 45098500 48.2271 -3.0142 48.5087 -1.51489 -47.5723 27.707 48.2532 26.2577 11.9432 TIMING: 45098500 CPU: 35291.3, 0.0084098/step Wall: 35291.3, 0.0084098/step, 11.4502 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45098500 1890.4011 10499.6179 6826.1542 80.2824 -67708.4457 -837.8039 0.0000 0.0000 21799.3114 -27450.4826 308.0571 -49249.7940 -27282.4740 309.6050 -169.7427 -158.1072 310404.4746 4.3340 4.1993 PRESSURE: 45099000 8.15392 -194.219 127.167 -194.219 -162.076 -166.985 127.167 -166.985 -451.305 GPRESSURE: 45099000 154.261 34.4985 159.528 -159.647 -218.223 -42.3748 276.275 -136.979 -404.961 PRESSAVG: 45099000 87.7446 -13.792 13.7086 -13.792 -62.2508 38.3427 13.7086 38.3427 -17.1471 GPRESSAVG: 45099000 89.1036 -13.5291 14.1807 -14.2688 -60.1951 38.5634 11.2333 39.1561 -19.1529 TIMING: 45099000 CPU: 35295.5, 0.0083415/step Wall: 35295.5, 0.0083415/step, 11.356 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45099000 1887.2672 10469.7472 6809.2777 88.3133 -68005.3558 -584.5004 0.0000 0.0000 21969.0862 -27366.1646 310.4563 -49335.2508 -27196.2986 310.0957 -201.7424 -156.3079 310921.5911 2.7822 3.2519 PRESSURE: 45099500 525.172 -261.024 -63.9659 -261.024 33.8375 -82.484 -63.9659 -82.484 527.265 GPRESSURE: 45099500 347.427 -280.335 21.4442 34.8586 170.325 -127.312 185.521 -122.851 570.388 PRESSAVG: 45099500 15.4981 -36.8488 36.1114 -36.8488 67.5742 40.273 36.1114 40.273 6.72746 GPRESSAVG: 45099500 13.8011 -37.0102 35.4268 -35.9653 65.5912 39.8313 35.8285 41.2648 8.02565 TIMING: 45099500 CPU: 35299.7, 0.00838367/step Wall: 35299.7, 0.00838367/step, 11.4123 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45099500 1873.6849 10312.7483 6784.9449 74.2217 -68116.3263 -509.4524 0.0000 0.0000 21849.5666 -27730.6121 308.7673 -49580.1787 -27562.6851 309.1312 362.0917 362.7132 308938.6662 29.9333 29.1393 LDB: ============= START OF LOAD BALANCING ============== 35301.9 LDB: ============== END OF LOAD BALANCING =============== 35301.9 LDB: =============== DONE WITH MIGRATION ================ 35301.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35302.3 LDB: Largest compute 952 load 0.038515 is 12.9% of average load 0.298460 LDB: Average compute 0.010260 is 3.4% of average load 0.298460 LDB: TIME 35302.3 LOAD: AVG 0.29846 MAX 0.330392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35302.3 LOAD: AVG 0.29846 MAX 0.330392 PROXIES: TOTAL 1098 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35302.3 LOAD: AVG 0.29846 MAX 0.314801 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35302.3 LDB: =============== DONE WITH MIGRATION ================ 35302.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45100000 WRITING COORDINATES TO RESTART FILE AT STEP 45100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100000 -134.989 -177.145 -103.333 -177.145 -352.958 100.22 -103.333 100.22 391.926 GPRESSURE: 45100000 -75.4696 -247.203 -81.7211 -175.462 -451.372 2.14815 -288.711 55.7155 451.868 PRESSAVG: 45100000 -12.6418 48.0943 66.3067 48.0943 -50.538 52.3402 66.3067 52.3402 31.3762 GPRESSAVG: 45100000 -13.7348 49.3164 64.8234 45.7595 -49.7029 52.1411 66.6086 52.0629 32.4249 TIMING: 45100000 CPU: 35303.9, 0.00840631/step Wall: 35303.9, 0.00840631/step, 11.4419 hours remaining, 3845.535156 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: 45100000 1870.1237 10355.8852 6829.1627 79.8827 -68065.6124 -640.3377 0.0000 0.0000 21883.2326 -27687.6631 309.2430 -49570.8957 -27521.9162 309.1438 -32.0068 -24.9912 310836.0887 -10.6012 -10.3376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45100000 PRESSURE: 45100500 -203.134 364.999 -187.819 364.999 -439.369 -138.073 -187.819 -138.073 -333.676 GPRESSURE: 45100500 -313.905 308.87 -201.828 283.061 -316.819 -162.522 -176.323 -115.358 -334.104 PRESSAVG: 45100500 57.3462 56.0724 -31.029 56.0724 -56.5945 33.4049 -31.029 33.4049 -15.1077 GPRESSAVG: 45100500 56.7613 55.8633 -30.0036 56.0505 -56.9616 33.4361 -33.7176 32.7055 -15.9514 TIMING: 45100500 CPU: 35308.1, 0.00833444/step Wall: 35308.1, 0.00833444/step, 11.3429 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45100500 1847.6873 10376.8311 6820.2746 86.4369 -67421.4577 -887.9610 0.0000 0.0000 21768.0021 -27410.1869 307.6146 -49178.1889 -27235.4515 310.1740 -325.3930 -321.6095 310697.9013 -4.7854 -5.3839 PRESSURE: 45101000 169.85 61.3405 290.06 61.3405 369.544 133.912 290.06 133.912 -88.5392 GPRESSURE: 45101000 57.1993 65.0549 186.054 -88.5086 470.945 -117.125 194.784 174.84 -48.5513 PRESSAVG: 45101000 60.5557 14.2918 -5.54902 14.2918 -24.6933 46.0461 -5.54902 46.0461 10.9217 GPRESSAVG: 45101000 61.2013 11.9662 -5.96568 14.5698 -23.7583 41.5604 -5.36825 48.7542 12.0859 TIMING: 45101000 CPU: 35312.2, 0.00833473/step Wall: 35312.2, 0.00833473/step, 11.3422 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45101000 1776.9248 10309.5325 6914.8765 71.9540 -67971.1002 -537.2781 0.0000 0.0000 21987.7980 -27447.2927 310.7207 -49435.0907 -27271.3553 308.8517 150.2849 159.8645 310310.6858 15.5947 16.5096 LDB: ============= START OF LOAD BALANCING ============== 35315.3 LDB: ============== END OF LOAD BALANCING =============== 35315.3 LDB: =============== DONE WITH MIGRATION ================ 35315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35315.7 LDB: Largest compute 138 load 0.038611 is 13.0% of average load 0.297367 LDB: Average compute 0.010231 is 3.4% of average load 0.297367 LDB: TIME 35315.7 LOAD: AVG 0.297367 MAX 0.323082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35315.7 LOAD: AVG 0.297367 MAX 0.323082 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35315.7 LOAD: AVG 0.297367 MAX 0.313407 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35315.7 LDB: =============== DONE WITH MIGRATION ================ 35315.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45101500 -97.801 145.182 88.7299 145.182 -337.228 174.94 88.7299 174.94 -675.487 GPRESSURE: 45101500 -157.26 117.1 224.893 -54.1613 -246.986 239.484 -49.0731 46.8288 -605.002 PRESSAVG: 45101500 71.5624 -6.46436 -9.69089 -6.46436 -102.161 62.2665 -9.69089 62.2665 -21.805 GPRESSAVG: 45101500 73.4238 -4.76383 -8.13166 -6.95128 -104.445 63.2756 -9.4574 63.4016 -24.2631 TIMING: 45101500 CPU: 35316.4, 0.00840095/step Wall: 35316.4, 0.00840095/step, 11.4311 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45101500 1815.9460 10369.2642 6891.5007 87.4038 -67504.5984 -854.3442 0.0000 0.0000 22011.2009 -27183.6271 311.0514 -49194.8279 -27002.7721 309.1481 -370.1721 -336.4160 310783.4071 -17.4678 -18.4283 PRESSURE: 45102000 -471.302 -142.57 -236.711 -142.57 -171.412 -242.238 -236.711 -242.238 459.646 GPRESSURE: 45102000 -416.745 26.9701 -233.256 -133.016 -80.2306 -86.9222 -173.101 -229.575 348.285 PRESSAVG: 45102000 42.3392 19.3567 60.4717 19.3567 14.5677 19.7483 60.4717 19.7483 14.8171 GPRESSAVG: 45102000 42.0975 19.5648 60.3825 21.4118 15.4441 20.2848 62.1159 22.8752 13.224 TIMING: 45102000 CPU: 35320.6, 0.00833342/step Wall: 35320.6, 0.00833342/step, 11.3381 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45102000 1832.4842 10448.2525 6886.7169 84.3326 -67656.9407 -946.2415 0.0000 0.0000 22101.9731 -27249.4229 312.3341 -49351.3960 -27070.7008 310.5818 -61.0224 -49.5635 310201.3027 23.9080 23.5886 PRESSURE: 45102500 84.0273 -16.0157 61.8993 -16.0157 -705.22 -64.2071 61.8993 -64.2071 -225.079 GPRESSURE: 45102500 -83.9092 3.57171 93.9461 -60.5566 -618.113 -142.386 64.1719 -228.771 -122.847 PRESSAVG: 45102500 -65.7492 42.611 56.6074 42.611 51.2352 24.381 56.6074 24.381 29.1947 GPRESSAVG: 45102500 -65.9884 40.6495 56.6394 41.9693 50.5552 24.3782 57.059 24.231 30.8529 TIMING: 45102500 CPU: 35324.8, 0.0083607/step Wall: 35324.8, 0.0083607/step, 11.374 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45102500 1853.2799 10428.1023 6854.7619 75.8516 -67362.4283 -847.2568 0.0000 0.0000 21974.5644 -27023.1250 310.5337 -48997.6893 -26854.1009 310.7136 -282.0906 -274.9564 311253.0006 4.8936 5.1399 LDB: ============= START OF LOAD BALANCING ============== 35328.7 LDB: ============== END OF LOAD BALANCING =============== 35328.7 LDB: =============== DONE WITH MIGRATION ================ 35328.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35329 LDB: Largest compute 952 load 0.040366 is 13.6% of average load 0.297798 LDB: Average compute 0.010237 is 3.4% of average load 0.297798 LDB: TIME 35329 LOAD: AVG 0.297798 MAX 0.320543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35329 LOAD: AVG 0.297798 MAX 0.320543 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35329 LOAD: AVG 0.297798 MAX 0.313996 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35329 LDB: =============== DONE WITH MIGRATION ================ 35329 Info: useSync: 1 useProxySync: 0 PRESSURE: 45103000 -233.459 -280.961 203.384 -280.961 -824.636 -100.288 203.384 -100.288 405.92 GPRESSURE: 45103000 -227.057 -113.496 151.783 -22.0809 -579.208 27.0625 279.634 172 286.183 PRESSAVG: 45103000 -50.5913 18.5066 -13.7254 18.5066 82.551 -36.12 -13.7254 -36.12 -5.59958 GPRESSAVG: 45103000 -51.9851 19.1353 -16.0126 18.0697 82.9464 -37.4846 -15.9241 -35.5566 -4.24823 TIMING: 45103000 CPU: 35329, 0.00837413/step Wall: 35329, 0.00837412/step, 11.3911 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45103000 1926.5221 10490.7685 6918.9417 93.1945 -67316.8550 -859.4706 0.0000 0.0000 21782.9163 -26963.9824 307.8254 -48746.8987 -26791.2373 311.7824 -217.3917 -173.3605 310250.4337 8.7867 8.9043 PRESSURE: 45103500 -188.678 133.148 336.291 133.148 -312.096 38.8623 336.291 38.8623 239.127 GPRESSURE: 45103500 -18.9717 40.4057 476.821 3.70322 -350.034 194.119 277.741 -7.51263 151.333 PRESSAVG: 45103500 -27.4325 1.5166 -20.8825 1.5166 -8.48448 16.6017 -20.8825 16.6017 18.5605 GPRESSAVG: 45103500 -28.4271 -0.277686 -19.5176 0.511658 -7.1531 17.0079 -21.4453 18.8988 18.348 TIMING: 45103500 CPU: 35333.1, 0.00831628/step Wall: 35333.1, 0.00831628/step, 11.3113 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45103500 1828.5838 10169.2293 6856.8678 70.6911 -67687.4355 -592.8043 0.0000 0.0000 22021.5015 -27333.3662 311.1970 -49354.8677 -27147.7440 311.1901 -87.2158 -72.5576 310696.2482 -5.7855 -5.7440 PRESSURE: 45104000 350.573 4.51629 -201.383 4.51629 34.8156 159.274 -201.383 159.274 -246.273 GPRESSURE: 45104000 372.158 146.306 -71.5001 -27.6678 130.038 -53.366 -13.2106 158.056 -289.82 PRESSAVG: 45104000 14.1499 -39.7535 -43.0534 -39.7535 -16.3901 -55.3818 -43.0534 -55.3818 24.1049 GPRESSAVG: 45104000 14.0032 -37.7453 -44.9864 -42.0699 -16.9981 -55.473 -39.3137 -57.9289 24.3215 TIMING: 45104000 CPU: 35337.3, 0.00829648/step Wall: 35337.3, 0.00829648/step, 11.2832 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45104000 1838.2359 10328.1611 6848.3884 79.3286 -67645.9884 -686.5219 0.0000 0.0000 21663.9851 -27574.4112 306.1447 -49238.3963 -27410.7645 308.9635 46.3720 70.7924 310396.7073 7.2882 7.1089 LDB: ============= START OF LOAD BALANCING ============== 35342 LDB: ============== END OF LOAD BALANCING =============== 35342 LDB: =============== DONE WITH MIGRATION ================ 35342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35342.4 LDB: Largest compute 2950 load 0.037260 is 12.5% of average load 0.297706 LDB: Average compute 0.010246 is 3.4% of average load 0.297706 LDB: TIME 35342.4 LOAD: AVG 0.297706 MAX 0.318132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35342.4 LOAD: AVG 0.297706 MAX 0.318132 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35342.4 LOAD: AVG 0.297706 MAX 0.314026 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35342.4 LDB: =============== DONE WITH MIGRATION ================ 35342.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45104500 605.423 -229.495 -100.943 -229.495 25.1911 -79.987 -100.943 -79.987 38.7341 GPRESSURE: 45104500 418.451 -270.974 -149.391 -250.925 164.248 -241.768 -3.40304 27.7196 172.528 PRESSAVG: 45104500 -30.2852 5.11062 42.7074 5.11062 60.7867 -1.38459 42.7075 -1.38459 -6.44839 GPRESSAVG: 45104500 -28.077 4.79673 43.7698 3.49243 59.2064 -1.36769 42.1093 -0.164668 -6.5901 TIMING: 45104500 CPU: 35341.5, 0.00837428/step Wall: 35341.5, 0.00837428/step, 11.3879 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45104500 1832.3672 10274.1880 6805.7410 87.4878 -67637.6713 -515.6242 0.0000 0.0000 21955.7268 -27197.7848 310.2675 -49153.5116 -27017.4667 308.9200 223.1159 251.7424 311123.8785 8.0177 8.1798 WRITING COORDINATES TO DCD FILE AT STEP 45105000 WRITING COORDINATES TO RESTART FILE AT STEP 45105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45105000 486.583 -5.61523 429.253 -5.61523 -106.716 41.6691 429.253 41.6691 -446.621 GPRESSURE: 45105000 464.498 -1.66134 277.437 48.8242 100.161 60.803 340.764 -60.8358 -535.374 PRESSAVG: 45105000 4.82711 39.9321 22.0758 39.9321 -51.48 5.94404 22.0758 5.94404 -23.4605 GPRESSAVG: 45105000 5.43723 39.1878 21.5149 38.2259 -53.0656 5.26623 21.3035 3.23714 -25.4443 TIMING: 45105000 CPU: 35345.7, 0.00845819/step Wall: 35345.7, 0.00845819/step, 11.5008 hours remaining, 3845.535156 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: 45105000 1908.2539 10400.9023 6891.6705 78.5299 -67843.3927 -427.2132 0.0000 0.0000 21954.7151 -27036.5342 310.2532 -48991.2493 -26865.1549 310.4763 -22.2515 9.7617 311650.7920 -23.3711 -24.3576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45105000 PRESSURE: 45105500 -1114.27 -165.934 -8.57182 -165.934 -339.01 -65.9431 -8.57182 -65.9431 -104.705 GPRESSURE: 45105500 -927.591 -81.7844 12.5191 -109.785 -260.767 -59.9005 -4.06025 109.384 -247.819 PRESSAVG: 45105500 39.4834 37.0364 -22.3687 37.0364 22.5263 62.9968 -22.3687 62.9968 7.39401 GPRESSAVG: 45105500 38.9933 37.6903 -21.6655 35.8026 24.3825 62.4453 -22.9923 64.2659 7.09287 TIMING: 45105500 CPU: 35349.9, 0.00832362/step Wall: 35349.9, 0.00832362/step, 11.3166 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45105500 1888.2032 10332.7503 6834.4935 90.7779 -67578.1004 -777.3740 0.0000 0.0000 22107.1967 -27102.0528 312.4080 -49209.2495 -26930.5675 310.5182 -519.3283 -478.7259 312120.8477 23.1346 23.4896 LDB: ============= START OF LOAD BALANCING ============== 35355.4 LDB: ============== END OF LOAD BALANCING =============== 35355.4 LDB: =============== DONE WITH MIGRATION ================ 35355.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35355.8 LDB: Largest compute 952 load 0.038657 is 13.0% of average load 0.296424 LDB: Average compute 0.010191 is 3.4% of average load 0.296424 LDB: TIME 35355.8 LOAD: AVG 0.296424 MAX 0.316455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35355.8 LOAD: AVG 0.296424 MAX 0.316455 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35355.8 LOAD: AVG 0.296424 MAX 0.312463 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35355.8 LDB: =============== DONE WITH MIGRATION ================ 35355.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45106000 328.937 140.172 -237.803 140.172 -247.647 95.965 -237.803 95.965 -55.4803 GPRESSURE: 45106000 123.006 58.6066 -399.661 21.2156 -142.186 25.3196 -226.381 124.957 83.0196 PRESSAVG: 45106000 4.05687 5.19397 -63.7352 5.19397 -50.597 65.6641 -63.7352 65.6641 -20.5844 GPRESSAVG: 45106000 2.91979 4.50617 -66.3759 5.87015 -50.7676 67.8204 -62.7548 63.3015 -18.8894 TIMING: 45106000 CPU: 35354.1, 0.00837611/step Wall: 35354.1, 0.00837611/step, 11.3869 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45106000 1917.4047 10409.8178 6863.4646 78.9038 -68141.8144 -374.1960 0.0000 0.0000 22116.0015 -27130.4179 312.5324 -49246.4195 -26952.5460 311.8112 8.6035 21.2798 311210.2340 -22.3748 -22.2457 PRESSURE: 45106500 -557.727 -363.375 23.7389 -363.375 -110.256 143.502 23.7389 143.502 -531.855 GPRESSURE: 45106500 -426.645 -425.211 162.915 -306.639 -190.04 -35.7127 -4.99184 198.945 -498.71 PRESSAVG: 45106500 57.4385 6.5953 -37.4035 6.5953 -59.3455 51.6541 -37.4035 51.6541 -17.2455 GPRESSAVG: 45106500 56.8135 6.7439 -37.203 4.81176 -60.4927 49.7623 -37.5119 52.9637 -16.7858 TIMING: 45106500 CPU: 35358.2, 0.00833936/step Wall: 35358.2, 0.00833936/step, 11.3357 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45106500 1888.3968 10472.4753 6815.2914 88.4953 -67653.6936 -688.5917 0.0000 0.0000 21994.0495 -27083.5768 310.8090 -49077.6263 -26916.6897 311.2357 -399.9461 -371.7982 311614.3114 -6.3842 -6.8216 PRESSURE: 45107000 -128.689 -72.6599 156.615 -72.6599 337.525 176.612 156.615 176.612 -193.154 GPRESSURE: 45107000 -134.857 -54.6694 168.655 -125.942 489.632 326.656 26.7465 128.057 -287.012 PRESSAVG: 45107000 19.338 -45.3229 -2.14537 -45.3229 -36.0312 94.814 -2.14537 94.814 6.61288 GPRESSAVG: 45107000 18.3257 -44.9487 -1.76398 -44.9956 -36.5477 93.2973 1.18426 94.7284 6.0794 TIMING: 45107000 CPU: 35362.4, 0.00833671/step Wall: 35362.4, 0.00833671/step, 11.331 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45107000 1803.6541 10388.3084 6842.0101 81.5585 -67467.7285 -751.5532 0.0000 0.0000 21984.1584 -27119.5922 310.6692 -49103.7506 -26947.7383 311.0455 5.2276 22.5878 310679.0296 -3.3601 -4.0475 PRESSURE: 45107500 -830.233 -214.049 -29.4496 -214.049 -1167.29 -61.6299 -29.4496 -61.6299 -751.655 GPRESSURE: 45107500 -779.209 -281.408 -2.66387 43.5171 -1059.18 -94.5144 56.8165 146.659 -763.941 PRESSAVG: 45107500 14.6372 -12.4771 -32.936 -12.4771 -7.27942 83.212 -32.936 83.212 20.6252 GPRESSAVG: 45107500 15.2535 -10.6019 -29.5145 -10.3789 -6.2899 83.9428 -32.8861 84.1087 22.8457 TIMING: 45107500 CPU: 35366.6, 0.00840084/step Wall: 35366.6, 0.00840084/step, 11.417 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45107500 1861.2938 10340.4909 6868.1930 85.7162 -67239.4177 -996.2901 0.0000 0.0000 22009.9084 -27070.1055 311.0331 -49080.0139 -26896.4407 310.8978 -916.3913 -867.4436 312691.5847 9.3277 10.6031 LDB: ============= START OF LOAD BALANCING ============== 35368.8 LDB: ============== END OF LOAD BALANCING =============== 35368.8 LDB: =============== DONE WITH MIGRATION ================ 35368.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35369.2 LDB: Largest compute 134 load 0.037820 is 12.7% of average load 0.296714 LDB: Average compute 0.010203 is 3.4% of average load 0.296714 LDB: TIME 35369.2 LOAD: AVG 0.296714 MAX 0.316013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35369.2 LOAD: AVG 0.296714 MAX 0.316013 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35369.2 LOAD: AVG 0.296714 MAX 0.312815 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35369.2 LDB: =============== DONE WITH MIGRATION ================ 35369.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45108000 189.449 250.552 286.698 250.552 505.95 -12.8668 286.698 -12.8668 216.348 GPRESSURE: 45108000 206.398 234.373 309.755 150.11 476.326 -6.13951 313.136 29.0881 226.261 PRESSAVG: 45108000 33.7712 50.3146 -13.3064 50.3146 -35.5115 77.0184 -13.3064 77.0184 10.3758 GPRESSAVG: 45108000 35.4251 49.7138 -14.6319 50.7719 -36.8861 77.8045 -13.7456 73.9044 10.8691 TIMING: 45108000 CPU: 35370.8, 0.00840401/step Wall: 35370.8, 0.00840401/step, 11.4201 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45108000 1794.1549 10311.4957 6859.0524 82.8648 -67484.4484 -697.5511 0.0000 0.0000 22086.0826 -27048.3491 312.1096 -49134.4317 -26867.1848 311.0776 303.9158 302.9948 311221.0139 2.8785 3.1361 PRESSURE: 45108500 79.7565 190.043 -109.278 190.043 222.771 258.963 -109.278 258.963 447.776 GPRESSURE: 45108500 39.2937 250.554 103.086 52.7339 334.333 261.387 -33.7731 204.193 432.313 PRESSAVG: 45108500 24.7468 45.1082 -16.0501 45.1082 -24.6703 -2.19238 -16.0501 -2.19238 34.6422 GPRESSAVG: 45108500 23.6794 45.2278 -15.2205 45.2538 -24.2823 -2.20429 -13.9075 -0.613003 33.6878 TIMING: 45108500 CPU: 35375, 0.00834376/step Wall: 35375, 0.00834376/step, 11.3371 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45108500 1813.9814 10361.3237 6787.3258 72.9425 -67456.8408 -857.3019 0.0000 0.0000 22203.8320 -27074.7374 313.7736 -49278.5694 -26897.9445 311.8715 250.1009 268.6466 309375.7063 11.5729 11.0283 PRESSURE: 45109000 157.013 201.4 144.065 201.4 149.866 30.6128 144.065 30.6128 78.9423 GPRESSURE: 45109000 281.778 -54.8144 168.257 105.767 130.17 -85.1381 179.426 -45.9474 45.6485 PRESSAVG: 45109000 77.0481 -9.48882 13.6994 -9.48882 -8.36722 11.0125 13.6994 11.0125 0.155542 GPRESSAVG: 45109000 77.3672 -10.039 16.1552 -8.65851 -8.79524 12.4013 14.3889 8.7751 2.96366 TIMING: 45109000 CPU: 35379.1, 0.00836266/step Wall: 35379.1, 0.00836266/step, 11.3616 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45109000 1879.6123 10376.7980 6847.3090 82.9207 -67965.2391 -536.8581 0.0000 0.0000 21741.8723 -27573.5848 307.2454 -49315.4571 -27395.0988 311.1050 128.6070 152.5323 310041.0378 22.9455 23.8452 LDB: ============= START OF LOAD BALANCING ============== 35382.2 LDB: ============== END OF LOAD BALANCING =============== 35382.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35382.2 LDB: ============= START OF LOAD BALANCING ============== 35382.6 LDB: Largest compute 134 load 0.036548 is 12.3% of average load 0.297819 LDB: Average compute 0.010232 is 3.4% of average load 0.297819 LDB: TIME 35382.6 LOAD: AVG 0.297819 MAX 0.322465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35382.6 LOAD: AVG 0.297819 MAX 0.322465 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35382.6 LOAD: AVG 0.297819 MAX 0.313414 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35382.6 LDB: =============== DONE WITH MIGRATION ================ 35382.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45109500 302.54 -192.092 20.6554 -192.092 -54.0169 -280.202 20.6554 -280.202 -329.813 GPRESSURE: 45109500 267.931 -75.8487 -23.7171 -250.563 -87.7478 -314.297 145.993 -259.22 -177.453 PRESSAVG: 45109500 39.193 34.9475 -6.15245 34.9475 12.2768 48.6006 -6.15245 48.6006 8.15161 GPRESSAVG: 45109500 39.1376 34.8497 -6.62535 36.6848 11.6351 48.0564 -7.86248 52.7425 6.20655 TIMING: 45109500 CPU: 35383.3, 0.0083847/step Wall: 35383.3, 0.0083847/step, 11.3904 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45109500 1913.4440 10381.7846 6848.4894 93.9036 -67588.5486 -894.0887 0.0000 0.0000 21749.9265 -27495.0891 307.3592 -49245.0156 -27327.9496 309.1263 -27.0966 0.9102 311008.2272 19.8738 18.9931 WRITING COORDINATES TO DCD FILE AT STEP 45110000 WRITING COORDINATES TO RESTART FILE AT STEP 45110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45110000 159.108 -113.456 -404.655 -113.456 -84.2076 -49.9582 -404.655 -49.9582 28.3477 GPRESSURE: 45110000 125.03 -248.448 -260.924 -239.278 99.8645 13.5222 -254.327 -24.3553 5.48501 PRESSAVG: 45110000 -12.1258 38.4035 19.8846 38.4035 4.27736 -33.8366 19.8846 -33.8366 17.7839 GPRESSAVG: 45110000 -13.9616 40.3193 20.1279 38.888 3.78866 -31.8841 18.0368 -34.5641 16.5859 TIMING: 45110000 CPU: 35387.5, 0.00834042/step Wall: 35387.5, 0.00834042/step, 11.3291 hours remaining, 3845.535156 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: 45110000 1875.0763 10332.3736 6894.2092 79.8205 -67832.0096 -561.0371 0.0000 0.0000 21865.3230 -27346.2441 308.9899 -49211.5671 -27178.0582 309.2340 34.4161 76.7932 310726.4686 3.3118 2.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45110000 PRESSURE: 45110500 543.016 -67.1594 605.858 -67.1594 -30.1342 -90.3442 605.858 -90.3442 137.118 GPRESSURE: 45110500 582.916 -104.552 628.255 -101.636 -100.882 -44.7227 543.902 -128.6 117.881 PRESSAVG: 45110500 28.8652 46.8253 29.0735 46.8253 -81.5315 -35.6615 29.0735 -35.6615 -31.043 GPRESSAVG: 45110500 29.6084 46.2143 27.5528 44.9163 -80.5359 -36.3717 27.9713 -36.2803 -31.7137 TIMING: 45110500 CPU: 35391.7, 0.00839301/step Wall: 35391.7, 0.00839301/step, 11.3993 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45110500 1835.8544 10303.7638 6834.1620 76.0030 -67600.7378 -512.6563 0.0000 0.0000 21832.5844 -27231.0265 308.5273 -49063.6109 -27055.7829 309.1386 216.6664 199.9718 311043.1690 -27.9031 -27.5471 LDB: ============= START OF LOAD BALANCING ============== 35395.6 LDB: ============== END OF LOAD BALANCING =============== 35395.6 LDB: =============== DONE WITH MIGRATION ================ 35395.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35396 LDB: Largest compute 952 load 0.039014 is 13.1% of average load 0.297536 LDB: Average compute 0.010231 is 3.4% of average load 0.297536 LDB: TIME 35396 LOAD: AVG 0.297536 MAX 0.320212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35396 LOAD: AVG 0.297536 MAX 0.320212 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35396 LOAD: AVG 0.297536 MAX 0.313825 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35396 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35396 PRESSURE: 45111000 70.9402 393.839 391.344 393.839 -567.372 -228.174 391.344 -228.174 -389.884 GPRESSURE: 45111000 -4.85845 341.184 578.837 345.789 -651.925 -255.692 278.945 -135.256 -196.197 PRESSAVG: 45111000 54.9042 22.2851 66.1497 22.2851 -73.2893 -79.3982 66.1497 -79.3982 12.9512 GPRESSAVG: 45111000 54.6709 24.599 67.1951 21.9141 -74.1798 -78.9531 68.2967 -77.3504 10.6889 TIMING: 45111000 CPU: 35395.9, 0.00840457/step Wall: 35395.9, 0.00840457/step, 11.4139 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45111000 1872.6425 10315.4465 6873.2070 77.7913 -67780.6843 -576.5082 0.0000 0.0000 21831.9040 -27386.2012 308.5177 -49218.1052 -27213.4334 309.0667 -295.4384 -284.3267 312056.9812 -1.8113 -2.9400 PRESSURE: 45111500 -709.807 248.162 109.181 248.162 -707.014 11.6876 109.181 11.6876 -942.605 GPRESSURE: 45111500 -680.757 6.46353 113.919 134.731 -663.175 -134.415 140.406 135.957 -931.221 PRESSAVG: 45111500 22.0422 43.8364 79.2385 43.8364 -23.4615 45.6487 79.2385 45.6487 -49.2839 GPRESSAVG: 45111500 20.0304 44.4662 78.8347 41.558 -23.7495 45.0649 75.9255 44.0292 -50.2631 TIMING: 45111500 CPU: 35400.1, 0.00838185/step Wall: 35400.1, 0.00838185/step, 11.3819 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45111500 1854.1590 10286.0633 6838.5552 89.9457 -67700.4858 -702.4515 0.0000 0.0000 22042.2994 -27291.9147 311.4909 -49334.2141 -27105.9299 309.9247 -786.4756 -758.3843 311240.8979 -16.9011 -17.9940 PRESSURE: 45112000 -176.357 399.118 314.741 399.118 291.401 -154.943 314.741 -154.943 -302.464 GPRESSURE: 45112000 -249.481 282.892 230.062 356.056 447.649 12.7701 -1.66362 -99.9698 -355.067 PRESSAVG: 45112000 27.7787 47.5876 32.8043 47.5876 -4.50343 -40.22 32.8043 -40.22 33.7798 GPRESSAVG: 45112000 27.2378 47.8724 31.6244 46.5917 -5.06773 -39.4681 34.3795 -41.1962 31.936 TIMING: 45112000 CPU: 35404.2, 0.00828792/step Wall: 35404.2, 0.00828792/step, 11.2532 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45112000 1894.9904 10304.6757 6861.2938 71.2637 -67659.8852 -665.4212 0.0000 0.0000 21795.5819 -27397.5011 308.0044 -49193.0829 -27223.5858 309.4830 -62.4732 -52.2998 312428.3834 19.0183 18.0353 LDB: ============= START OF LOAD BALANCING ============== 35409 LDB: ============== END OF LOAD BALANCING =============== 35409 LDB: =============== DONE WITH MIGRATION ================ 35409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35409.3 LDB: Largest compute 952 load 0.040352 is 13.6% of average load 0.296447 LDB: Average compute 0.010211 is 3.4% of average load 0.296447 LDB: TIME 35409.3 LOAD: AVG 0.296447 MAX 0.312813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35409.3 LOAD: AVG 0.296447 MAX 0.312813 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35409.3 LOAD: AVG 0.296447 MAX 0.31232 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35409.3 LDB: =============== DONE WITH MIGRATION ================ 35409.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45112500 -24.7597 -70.2794 -169.181 -70.2794 -335.874 -62.7556 -169.181 -62.7556 -397.045 GPRESSURE: 45112500 -171.969 3.08373 -319.435 71.1538 -299.623 63.8567 -110.456 15.5724 -278.86 PRESSAVG: 45112500 9.45133 49.7184 20.3217 49.7184 31.2387 8.93442 20.3217 8.93442 19.5007 GPRESSAVG: 45112500 12.0635 51.3943 19.7334 48.7464 31.1722 8.1413 20.4784 10.6155 19.101 TIMING: 45112500 CPU: 35408.4, 0.0083476/step Wall: 35408.4, 0.0083476/step, 11.333 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45112500 1886.4540 10280.9639 6897.9233 86.0623 -68019.7142 -459.2382 0.0000 0.0000 21883.6119 -27443.9370 309.2484 -49327.5489 -27268.0117 310.0319 -252.5595 -250.1506 311415.1959 20.0636 20.7789 PRESSURE: 45113000 -492.298 12.1644 -21.7062 12.1644 -172.088 -285.34 -21.7062 -285.34 363.058 GPRESSURE: 45113000 -349.179 84.2195 -68.2013 -156.087 -196.554 -315.167 37.7207 -244.685 284.827 PRESSAVG: 45113000 -74.487 50.3244 71.1802 50.3244 57.3895 -14.8648 71.1802 -14.8648 -34.2588 GPRESSAVG: 45113000 -71.0424 50.4437 73.1521 50.5382 56.8981 -14.349 70.9689 -15.2232 -35.8012 TIMING: 45113000 CPU: 35412.6, 0.00835806/step Wall: 35412.6, 0.00835806/step, 11.3461 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45113000 1874.0308 10248.2732 6851.2326 77.2128 -67929.7382 -440.0337 0.0000 0.0000 21926.8016 -27392.2209 309.8587 -49319.0225 -27226.6481 309.5337 -100.4429 -86.9687 311174.0283 -17.1188 -16.6485 PRESSURE: 45113500 428.074 -161.66 -212.473 -161.66 242.151 302.923 -212.473 302.923 508.801 GPRESSURE: 45113500 634.027 -16.5412 -1.71652 -254.685 182.856 200.403 -174.47 95.8293 484.451 PRESSAVG: 45113500 -57.5829 30.5992 -10.6889 30.5992 91.6996 -31.5644 -10.6889 -31.5644 13.9599 GPRESSAVG: 45113500 -56.6348 29.4077 -10.3223 32.4657 93.1667 -29.4084 -10.9315 -31.2319 15.1304 TIMING: 45113500 CPU: 35416.8, 0.00834655/step Wall: 35416.8, 0.00834655/step, 11.3293 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45113500 1798.3797 10394.5024 6928.8961 96.8090 -67888.2192 -530.0650 0.0000 0.0000 21991.3935 -27208.3034 310.7715 -49199.6969 -27034.3305 310.3635 393.0085 433.7779 311874.7013 16.0255 17.2208 LDB: ============= START OF LOAD BALANCING ============== 35422.4 LDB: ============== END OF LOAD BALANCING =============== 35422.4 LDB: =============== DONE WITH MIGRATION ================ 35422.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35422.7 LDB: Largest compute 952 load 0.040032 is 13.5% of average load 0.297380 LDB: Average compute 0.010177 is 3.4% of average load 0.297380 LDB: TIME 35422.7 LOAD: AVG 0.29738 MAX 0.32128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35422.7 LOAD: AVG 0.29738 MAX 0.32128 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35422.7 LOAD: AVG 0.29738 MAX 0.313504 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35422.7 LDB: =============== DONE WITH MIGRATION ================ 35422.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45114000 308.907 105.368 -364.029 105.368 -485.73 -40.6485 -364.029 -40.6485 -27.3162 GPRESSURE: 45114000 242.307 55.0007 -372.356 175.217 -326.926 -2.99747 -376.367 -3.71273 -48.2448 PRESSAVG: 45114000 -56.1144 22.8851 -8.95531 22.8851 89.3995 -3.71909 -8.95531 -3.71909 -18.1269 GPRESSAVG: 45114000 -57.0192 21.5794 -8.37162 23.1535 91.6576 -3.60807 -10.8594 -2.92626 -15.2244 TIMING: 45114000 CPU: 35421, 0.00844958/step Wall: 35421, 0.00844958/step, 11.468 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45114000 1908.6771 10367.8548 6874.6337 90.2075 -67809.5833 -606.7456 0.0000 0.0000 21916.3882 -27258.5677 309.7115 -49174.9558 -27094.4088 310.3779 -68.0465 -44.2879 311491.2759 5.0527 6.4714 PRESSURE: 45114500 -160.888 -249.952 335.278 -249.952 208.402 446.192 335.278 446.192 -212.044 GPRESSURE: 45114500 -164.47 -68.4359 175.252 -192.032 174.123 430.874 254.008 412.022 -54.133 PRESSAVG: 45114500 8.67848 46.3673 15.8362 46.3673 11.9 -27.9697 15.8362 -27.9697 -6.90026 GPRESSAVG: 45114500 10.078 47.4659 16.2328 45.5393 13.633 -28.2062 14.3222 -27.1624 -7.45718 TIMING: 45114500 CPU: 35425.2, 0.00837594/step Wall: 35425.2, 0.00837593/step, 11.3668 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45114500 1856.7178 10415.9817 6803.1437 79.1888 -67855.8468 -573.4321 0.0000 0.0000 22164.7806 -27109.4663 313.2217 -49274.2470 -26930.4821 310.9771 -54.8433 -14.8269 310547.9151 4.5594 5.4179 WRITING COORDINATES TO DCD FILE AT STEP 45115000 WRITING COORDINATES TO RESTART FILE AT STEP 45115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45115000 -180.945 -404.623 -179.673 -404.623 -458.566 -363.572 -179.673 -363.572 -61.3615 GPRESSURE: 45115000 -178.755 -387.54 -174.317 -301.456 -525.033 -403.83 -221.188 -246.211 34.9525 PRESSAVG: 45115000 19.4678 8.1758 -5.27084 8.1758 66.3886 -9.92896 -5.27084 -9.92896 7.49392 GPRESSAVG: 45115000 21.0057 9.10499 -7.52826 7.71371 65.8824 -9.96659 -7.47768 -8.2361 7.81323 TIMING: 45115000 CPU: 35429.4, 0.00835994/step Wall: 35429.4, 0.00835994/step, 11.344 hours remaining, 3845.535156 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: 45115000 1900.4437 10395.8564 6843.3120 81.2078 -67493.0610 -704.6789 0.0000 0.0000 21807.6526 -27169.2673 308.1750 -48976.9199 -27004.0169 311.4594 -233.6240 -222.9453 311332.5713 31.1168 31.5671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45115000 PRESSURE: 45115500 249.483 107.338 -198.989 107.338 -627.261 215.568 -198.989 215.568 -207.1 GPRESSURE: 45115500 337.126 114.773 -185.429 158.545 -471.347 269.455 73.8894 -130.959 -344.805 PRESSAVG: 45115500 -105.359 -22.1716 54.9984 -22.1716 24.0782 16.3289 54.9984 16.3289 -23.23 GPRESSAVG: 45115500 -106.173 -22.4991 58.6219 -21.421 26.8204 17.2954 54.7491 16.4928 -22.5681 TIMING: 45115500 CPU: 35433.5, 0.00835785/step Wall: 35433.5, 0.00835785/step, 11.34 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45115500 1915.1431 10461.8053 6864.1732 80.3235 -67677.8979 -657.3158 0.0000 0.0000 21891.6224 -27122.1462 309.3616 -49013.7686 -26958.6836 311.5733 -194.9593 -159.6753 310571.1432 -34.8369 -33.9734 LDB: ============= START OF LOAD BALANCING ============== 35435.8 LDB: ============== END OF LOAD BALANCING =============== 35435.8 LDB: =============== DONE WITH MIGRATION ================ 35435.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35436.1 LDB: Largest compute 754 load 0.040832 is 13.8% of average load 0.296748 LDB: Average compute 0.010215 is 3.4% of average load 0.296748 LDB: TIME 35436.1 LOAD: AVG 0.296748 MAX 0.320098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35436.1 LOAD: AVG 0.296748 MAX 0.320098 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35436.1 LOAD: AVG 0.296748 MAX 0.312955 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35436.1 LDB: =============== DONE WITH MIGRATION ================ 35436.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45116000 119.79 -0.254805 204.419 -0.254805 -523.252 -225.378 204.419 -225.378 332.184 GPRESSURE: 45116000 134.264 -1.84466 137.001 36.5883 -428.059 -169.444 268.858 -110.311 275.206 PRESSAVG: 45116000 -98.2542 -3.567 25.1771 -3.567 78.6138 5.64762 25.1771 5.64762 14.6786 GPRESSAVG: 45116000 -96.6594 -2.45219 21.0576 -3.19884 77.8216 4.80905 25.8782 4.79014 15.0942 TIMING: 45116000 CPU: 35437.7, 0.00837945/step Wall: 35437.7, 0.00837945/step, 11.3681 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45116000 1854.3311 10382.4086 6833.6826 78.2862 -67473.6054 -600.1963 0.0000 0.0000 21867.0271 -27058.0662 309.0140 -48925.0933 -26890.9277 310.8977 -23.7592 -6.1964 311109.1099 -1.6540 -1.2479 PRESSURE: 45116500 1144.22 -264.683 -151.187 -264.683 975.743 33.795 -151.187 33.795 664.937 GPRESSURE: 45116500 995.903 -30.9557 -220.9 -240.734 1022.4 -17.6819 -88.7941 73.9741 816.773 PRESSAVG: 45116500 -28.7413 10.0422 16.8914 10.0422 10.0602 -36.9197 16.8914 -36.9197 -6.60969 GPRESSAVG: 45116500 -28.5215 11.5588 15.1091 11.8528 8.63224 -35.5856 15.4566 -38.169 -5.68423 TIMING: 45116500 CPU: 35441.9, 0.00832364/step Wall: 35441.9, 0.00832364/step, 11.2913 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45116500 1814.4049 10324.0328 6891.3714 82.7540 -67973.0484 -396.3013 0.0000 0.0000 21856.3774 -27400.4092 308.8635 -49256.7866 -27228.2533 309.3700 928.2994 945.0247 309877.4607 -8.4303 -8.5245 PRESSURE: 45117000 75.9382 -137.361 130.891 -137.361 107.999 295.213 130.891 295.213 -343.21 GPRESSURE: 45117000 -41.9617 -172.048 -3.20734 -161.916 97.085 232.629 226.478 180.96 -160.165 PRESSAVG: 45117000 31.4533 7.76162 67.212 7.76162 -6.80373 -37.2147 67.212 -37.2147 18.5769 GPRESSAVG: 45117000 34.5796 8.02136 68.287 7.28561 -6.32787 -35.7872 66.8209 -37.7335 18.8297 TIMING: 45117000 CPU: 35446.1, 0.00839752/step Wall: 35446.1, 0.00839752/step, 11.3903 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45117000 1828.7981 10435.0207 6845.1960 86.2471 -67995.4916 -531.8645 0.0000 0.0000 21882.8238 -27449.2704 309.2372 -49332.0942 -27277.8914 309.6626 -53.0911 -35.0140 310313.6988 14.4088 15.6938 LDB: ============= START OF LOAD BALANCING ============== 35449.2 LDB: ============== END OF LOAD BALANCING =============== 35449.2 LDB: =============== DONE WITH MIGRATION ================ 35449.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35449.5 LDB: Largest compute 143 load 0.043585 is 14.6% of average load 0.298450 LDB: Average compute 0.010220 is 3.4% of average load 0.298450 LDB: TIME 35449.5 LOAD: AVG 0.29845 MAX 0.323725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35449.5 LOAD: AVG 0.29845 MAX 0.323725 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35449.5 LOAD: AVG 0.29845 MAX 0.314719 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35449.5 LDB: =============== DONE WITH MIGRATION ================ 35449.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45117500 587.012 -386.943 49.8015 -386.943 152.704 103.258 49.8015 103.258 -210.82 GPRESSURE: 45117500 679.239 -333.393 26.8659 -294.259 49.3723 304.795 45.6054 175.104 -166.158 PRESSAVG: 45117500 34.4424 0.816304 -11.2274 0.816304 -41.4877 61.0956 -11.2274 61.0956 -3.62934 GPRESSAVG: 45117500 35.115 -0.0653976 -12.8992 2.3416 -42.4292 59.5909 -9.9998 62.6762 -3.12136 TIMING: 45117500 CPU: 35450.3, 0.00842392/step Wall: 35450.3, 0.00842393/step, 11.4249 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45117500 1851.3661 10396.2023 6953.6260 82.0826 -68161.9121 -567.5408 0.0000 0.0000 21968.2158 -27477.9601 310.4439 -49446.1758 -27310.0947 308.7331 176.2982 187.4843 310782.8080 -3.5582 -3.4785 PRESSURE: 45118000 58.0751 292.648 -461.105 292.648 -139.598 -155.021 -461.105 -155.021 -112.165 GPRESSURE: 45118000 111.114 364.93 -529.058 46.3678 81.9363 -284.957 -233.281 -62.2907 -305.365 PRESSAVG: 45118000 11.7841 -22.7515 2.02607 -22.7515 -7.7777 39.4634 2.02607 39.4634 4.52827 GPRESSAVG: 45118000 10.9239 -22.4152 2.27626 -26.123 -6.24769 38.1355 1.08814 36.704 5.01328 TIMING: 45118000 CPU: 35454.5, 0.00833774/step Wall: 35454.5, 0.00833774/step, 11.3069 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45118000 1961.1705 10279.4977 6886.1394 77.6302 -67701.8567 -681.6581 0.0000 0.0000 21897.7326 -27281.3445 309.4479 -49179.0770 -27111.3098 309.9724 -64.5627 -37.4381 310796.5862 2.8449 3.2298 PRESSURE: 45118500 -535.054 400.04 -11.8635 400.04 17.3507 -287.161 -11.8635 -287.161 -705.311 GPRESSURE: 45118500 -370.018 192.13 -209.842 187.79 -97.5508 -400.922 305.579 42.3577 -663.844 PRESSAVG: 45118500 -52.4788 36.6166 -23.5606 36.6166 21.3313 30.946 -23.5606 30.946 -9.43802 GPRESSAVG: 45118500 -53.2797 33.2288 -23.3975 36.0987 19.8188 30.5285 -24.6653 31.0292 -9.70053 TIMING: 45118500 CPU: 35458.7, 0.00840557/step Wall: 35458.7, 0.00840557/step, 11.3977 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45118500 1897.6723 10594.1973 6902.7492 77.8126 -67924.5143 -723.4614 0.0000 0.0000 22181.4037 -26994.1405 313.4566 -49175.5443 -26829.9933 310.9532 -407.6714 -377.1377 310251.8763 -13.5285 -14.3871 LDB: ============= START OF LOAD BALANCING ============== 35462.6 LDB: ============== END OF LOAD BALANCING =============== 35462.6 LDB: =============== DONE WITH MIGRATION ================ 35462.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35462.9 LDB: Largest compute 2960 load 0.038593 is 13.0% of average load 0.296759 LDB: Average compute 0.010220 is 3.4% of average load 0.296759 LDB: TIME 35462.9 LOAD: AVG 0.296759 MAX 0.32297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35462.9 LOAD: AVG 0.296759 MAX 0.32297 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35462.9 LOAD: AVG 0.296759 MAX 0.312509 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35462.9 LDB: =============== DONE WITH MIGRATION ================ 35462.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45119000 37.3113 215.183 87.1104 215.183 -672.172 171.09 87.1104 171.09 -464.907 GPRESSURE: 45119000 -52.0088 136.62 68.7796 199.489 -553.729 212.036 24.6908 25.6371 -454.874 PRESSAVG: 45119000 -42.6133 87.1636 -20.6314 87.1636 -27.6561 -6.28347 -20.6314 -6.28347 -27.4856 GPRESSAVG: 45119000 -44.069 87.6373 -22.2771 87.6596 -28.1113 -7.23249 -19.9722 -8.73039 -27.1719 TIMING: 45119000 CPU: 35462.9, 0.00837177/step Wall: 35462.9, 0.00837177/step, 11.3507 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45119000 1918.9581 10521.9155 6852.5739 81.0327 -67811.3273 -574.2315 0.0000 0.0000 21975.0505 -27036.0281 310.5405 -49011.0787 -26862.6908 311.9564 -366.5892 -353.5373 312114.1968 -32.5850 -33.1174 PRESSURE: 45119500 10.8938 -24.7364 -227.132 -24.7364 410.869 38.6217 -227.132 38.6217 315.414 GPRESSURE: 45119500 180.732 133.23 -273.486 -159.26 555.757 6.30894 -102.074 55.5699 111.411 PRESSAVG: 45119500 35.6432 -5.00888 -46.4212 -5.00888 -15.3566 -14.866 -46.4212 -14.866 -33.2065 GPRESSAVG: 45119500 35.709 -4.636 -46.8182 -4.23409 -16.9977 -15.3746 -46.9974 -14.7311 -32.3032 TIMING: 45119500 CPU: 35467, 0.00831538/step Wall: 35467, 0.00831538/step, 11.2731 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45119500 1882.7116 10342.0049 6924.8176 82.8203 -68125.1606 -417.9894 0.0000 0.0000 21846.2241 -27464.5714 308.7200 -49310.7955 -27291.2625 310.6383 245.7257 282.6333 309228.6730 -4.3066 -4.5306 WRITING COORDINATES TO DCD FILE AT STEP 45120000 WRITING COORDINATES TO RESTART FILE AT STEP 45120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45120000 -253.624 403.932 248.539 403.932 151.35 289.51 248.539 289.51 466.57 GPRESSURE: 45120000 -261.791 202.43 325.328 368.197 383.715 245.73 360.09 228.75 332.814 PRESSAVG: 45120000 -8.6492 57.2025 8.28455 57.2025 1.29845 -28.3047 8.28455 -28.3047 -17.6345 GPRESSAVG: 45120000 -7.7009 57.6051 10.0355 58.0422 2.92332 -28.4434 7.71115 -28.5879 -17.878 TIMING: 45120000 CPU: 35471.3, 0.00849426/step Wall: 35471.3, 0.00849426/step, 11.5144 hours remaining, 3845.535156 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: 45120000 1865.1004 10381.6185 6884.7646 77.8084 -67868.8270 -588.4733 0.0000 0.0000 22011.7470 -27236.2614 311.0591 -49248.0084 -27060.9072 310.5195 121.4319 151.5795 310027.0281 -8.3284 -7.5519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45120000 LDB: ============= START OF LOAD BALANCING ============== 35476 LDB: ============== END OF LOAD BALANCING =============== 35476 LDB: =============== DONE WITH MIGRATION ================ 35476 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35476.4 LDB: Largest compute 2937 load 0.037709 is 12.6% of average load 0.299093 LDB: Average compute 0.010258 is 3.4% of average load 0.299093 LDB: TIME 35476.4 LOAD: AVG 0.299093 MAX 0.323831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35476.4 LOAD: AVG 0.299093 MAX 0.323831 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35476.4 LOAD: AVG 0.299093 MAX 0.315399 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35476.4 LDB: =============== DONE WITH MIGRATION ================ 35476.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45120500 -104.725 -267.611 433.081 -267.611 165.462 -192.749 433.081 -192.749 -229.895 GPRESSURE: 45120500 -56.0257 -350.607 376.076 22.6506 176.68 -166.671 468.011 -164.991 -257.492 PRESSAVG: 45120500 -19.7049 58.1262 -54.6117 58.1262 43.7422 -3.21507 -54.6117 -3.21507 3.94809 GPRESSAVG: 45120500 -17.5444 59.1802 -58.3096 56.2138 43.2045 -1.83526 -55.4974 -2.07527 4.61178 TIMING: 45120500 CPU: 35475.5, 0.00841438/step Wall: 35475.5, 0.00841438/step, 11.405 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45120500 1910.1889 10494.3993 6866.7101 89.1943 -67725.9796 -719.5378 0.0000 0.0000 21844.2860 -27240.7388 308.6926 -49085.0248 -27068.7041 312.0766 -56.3857 -45.6128 311391.1562 9.3284 10.0906 PRESSURE: 45121000 -17.2728 -106.227 -96.0377 -106.227 -239.718 -58.9967 -96.0377 -58.9967 224.039 GPRESSURE: 45121000 192.331 -77.7229 110.642 -213.761 -225.93 -199.295 -148.468 -13.1502 17.8618 PRESSAVG: 45121000 -36.9452 -7.55633 8.49299 -7.55633 59.1991 5.69018 8.49299 5.69018 -1.80016 GPRESSAVG: 45121000 -36.9227 -9.74271 9.02758 -6.6955 59.3007 4.57048 9.01597 5.16263 -2.3516 TIMING: 45121000 CPU: 35479.6, 0.00833901/step Wall: 35479.6, 0.00833901/step, 11.3017 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45121000 1878.6821 10356.9847 6871.1064 83.6680 -67722.3742 -702.9202 0.0000 0.0000 22049.4678 -27185.3855 311.5922 -49234.8533 -27019.0579 311.4523 -10.9839 -5.2456 310715.7030 6.8179 6.6755 PRESSURE: 45121500 -471.897 -112.353 -259.15 -112.353 202.417 -107.476 -259.15 -107.476 -324.549 GPRESSURE: 45121500 -466.043 -65.1954 -213.789 -57.7801 148.845 70.7237 33.7815 -162.674 -294.006 PRESSAVG: 45121500 -4.20838 38.1195 35.6712 38.1195 12.4622 -6.81026 35.6712 -6.81026 -10.7423 GPRESSAVG: 45121500 -6.01905 39.4784 35.9813 36.3888 13.0702 -9.71834 33.9391 -4.40747 -11.823 TIMING: 45121500 CPU: 35483.8, 0.00836271/step Wall: 35483.8, 0.00836271/step, 11.3326 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45121500 1918.5009 10426.3389 6814.7524 85.7206 -67664.8109 -717.1342 0.0000 0.0000 22029.6126 -27107.0196 311.3116 -49136.6322 -26933.1278 311.0417 -198.0100 -203.7346 310476.5171 -0.8295 -1.5906 LDB: ============= START OF LOAD BALANCING ============== 35489.4 LDB: ============== END OF LOAD BALANCING =============== 35489.4 LDB: =============== DONE WITH MIGRATION ================ 35489.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35489.7 LDB: Largest compute 952 load 0.039063 is 13.1% of average load 0.297351 LDB: Average compute 0.010209 is 3.4% of average load 0.297351 LDB: TIME 35489.7 LOAD: AVG 0.297351 MAX 0.316463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35489.7 LOAD: AVG 0.297351 MAX 0.316463 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35489.7 LOAD: AVG 0.297351 MAX 0.313424 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35489.7 LDB: =============== DONE WITH MIGRATION ================ 35489.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45122000 1048.73 -185.878 -206.112 -185.878 430.506 -398.036 -206.112 -398.036 690.517 GPRESSURE: 45122000 947.068 -222.832 -144.523 -48.8166 423.729 -353.654 -8.11111 -336.038 851.399 PRESSAVG: 45122000 25.9132 22.5595 85.2983 22.5595 16.0424 -59.9115 85.2983 -59.9115 -1.92073 GPRESSAVG: 45122000 25.7241 21.7761 84.1436 21.8442 17.5283 -61.0348 86.453 -59.3541 -2.89349 TIMING: 45122000 CPU: 35488, 0.00835849/step Wall: 35488, 0.00835849/step, 11.3258 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45122000 1839.3033 10328.3388 6901.6603 78.4729 -67901.9501 -576.5024 0.0000 0.0000 22119.5974 -27211.0797 312.5832 -49330.6772 -27041.2836 310.3671 723.2506 740.7320 310861.1133 13.3449 13.4530 PRESSURE: 45122500 -313.16 186.627 14.8102 186.627 -613.303 -406.986 14.8102 -406.986 -252.823 GPRESSURE: 45122500 -179.224 331.778 -80.1364 221.007 -673.473 -127.193 -173.502 -373.359 -295.003 PRESSAVG: 45122500 5.69048 18.6045 102.336 18.6045 -23.1247 -77.629 102.336 -77.629 -4.42437 GPRESSAVG: 45122500 5.42131 17.4381 102.718 19.9948 -22.0073 -76.0677 102.284 -78.0962 -5.92042 TIMING: 45122500 CPU: 35492.2, 0.00834621/step Wall: 35492.2, 0.00834621/step, 11.308 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45122500 1844.0210 10351.1732 6811.6555 78.7624 -67549.3752 -862.1980 0.0000 0.0000 21874.7234 -27451.2377 309.1228 -49325.9611 -27280.8618 310.5631 -393.0955 -382.5666 310930.9767 -7.2862 -7.5021 PRESSURE: 45123000 383.101 342.479 -265.938 342.479 120.893 111.756 -265.938 111.756 -163.71 GPRESSURE: 45123000 187.165 221.197 -114.442 379.902 154.245 76.9975 -153.956 -6.13502 62.1903 PRESSAVG: 45123000 -11.3401 16.4041 16.9644 16.4041 -65.859 5.51945 16.9644 5.51945 27.2479 GPRESSAVG: 45123000 -11.2841 15.9496 16.9237 16.1865 -64.5308 5.1345 17.6979 3.22521 27.5021 TIMING: 45123000 CPU: 35496.4, 0.00836753/step Wall: 35496.4, 0.00836753/step, 11.3357 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45123000 1804.3907 10332.3998 6875.2000 79.6131 -67727.6154 -596.0736 0.0000 0.0000 21884.8302 -27347.2552 309.2656 -49232.0854 -27174.6630 309.3422 113.4279 134.5334 311562.9636 -16.6504 -16.1043 PRESSURE: 45123500 -563.3 80.3373 42.7819 80.3373 -303.725 39.9048 42.7819 39.9048 -208.705 GPRESSURE: 45123500 -450.809 107.615 96.6053 126.503 -301.188 -15.4848 -255.161 21.302 -217.396 PRESSAVG: 45123500 -2.83956 51.8107 54.3648 51.8107 3.74449 79.1119 54.3648 79.1119 8.5897 GPRESSAVG: 45123500 -0.744993 48.9904 54.6199 52.3441 3.26667 78.9674 52.7784 81.5364 8.78025 TIMING: 45123500 CPU: 35500.5, 0.00833176/step Wall: 35500.5, 0.00833176/step, 11.2861 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45123500 1935.2432 10198.9000 6872.8203 85.9759 -67503.5032 -798.1264 0.0000 0.0000 21733.9766 -27474.7136 307.1338 -49208.6902 -27295.8219 309.2489 -358.5770 -323.1309 312229.4221 3.1649 3.7673 LDB: ============= START OF LOAD BALANCING ============== 35502.8 LDB: ============== END OF LOAD BALANCING =============== 35502.8 LDB: =============== DONE WITH MIGRATION ================ 35502.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35503.1 LDB: Largest compute 140 load 0.037989 is 12.8% of average load 0.297273 LDB: Average compute 0.010207 is 3.4% of average load 0.297273 LDB: TIME 35503.1 LOAD: AVG 0.297273 MAX 0.323092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35503.1 LOAD: AVG 0.297273 MAX 0.323092 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35503.1 LOAD: AVG 0.297273 MAX 0.313539 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35503.1 LDB: =============== DONE WITH MIGRATION ================ 35503.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45124000 131.646 210.82 -1.93343 210.82 -402.297 299.314 -1.93343 299.314 430.205 GPRESSURE: 45124000 200.794 447.988 61.0915 296.027 -308.77 60.1137 63.0001 248.244 371.317 PRESSAVG: 45124000 1.36571 61.7311 51.0681 61.7311 34.4527 -44.4394 51.0681 -44.4394 6.92679 GPRESSAVG: 45124000 2.24716 60.0514 50.815 62.019 35.0066 -43.1339 50.6818 -43.4784 5.4147 TIMING: 45124000 CPU: 35504.7, 0.00840561/step Wall: 35504.7, 0.00840561/step, 11.3849 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45124000 1861.4097 10338.0792 6833.5007 79.8810 -67598.5959 -670.4496 0.0000 0.0000 21912.9439 -27243.2309 309.6629 -49156.1748 -27071.8402 308.2156 53.1845 87.7804 310553.5538 14.2484 14.2228 PRESSURE: 45124500 10.5001 405.903 -55.2788 405.903 -20.274 -337.101 -55.2788 -337.101 81.7607 GPRESSURE: 45124500 36.1612 165.614 -70.9956 524.67 -83.1653 -260.646 -100.392 -423.424 150.081 PRESSAVG: 45124500 -20.9269 15.3563 -30.6346 15.3563 24.9599 14.4238 -30.6346 14.4238 -20.5147 GPRESSAVG: 45124500 -20.5612 17.9092 -30.6543 16.2957 25.8784 14.953 -28.9233 15.4662 -20.8392 TIMING: 45124500 CPU: 35508.9, 0.00841298/step Wall: 35508.9, 0.00841298/step, 11.3937 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45124500 1809.7281 10377.3678 6889.9368 81.7019 -67650.9841 -853.2196 0.0000 0.0000 22056.3849 -27289.0842 311.6899 -49345.4691 -27111.8107 309.7471 23.9956 34.3591 311354.3782 -5.4939 -5.1740 WRITING COORDINATES TO DCD FILE AT STEP 45125000 WRITING COORDINATES TO RESTART FILE AT STEP 45125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45125000 168.893 258.606 53.0755 258.606 744.947 82.0729 53.0755 82.0729 -57.9468 GPRESSURE: 45125000 392.344 226.529 114.94 298.861 609.393 -48.7671 181.672 128.423 -97.815 PRESSAVG: 45125000 45.0818 53.4136 -7.27334 53.4136 -48.0244 -30.1787 -7.27334 -30.1787 -10.206 GPRESSAVG: 45125000 46.6247 49.6402 -8.92179 54.2022 -45.4062 -29.3242 -7.14751 -31.5167 -11.4874 TIMING: 45125000 CPU: 35513.1, 0.00841025/step Wall: 35513.1, 0.00841025/step, 11.3889 hours remaining, 3845.535156 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: 45125000 1838.6232 10315.5961 6874.4884 80.6977 -67601.2729 -728.4705 0.0000 0.0000 21914.9072 -27305.4308 309.6906 -49220.3380 -27134.6448 310.5459 285.2975 301.3074 309761.6259 -4.3829 -3.4230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45125000 LDB: ============= START OF LOAD BALANCING ============== 35516.2 LDB: ============== END OF LOAD BALANCING =============== 35516.2 LDB: =============== DONE WITH MIGRATION ================ 35516.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35516.6 LDB: Largest compute 134 load 0.038643 is 13.0% of average load 0.297975 LDB: Average compute 0.010224 is 3.4% of average load 0.297975 LDB: TIME 35516.6 LOAD: AVG 0.297975 MAX 0.320246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35516.6 LOAD: AVG 0.297975 MAX 0.320246 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35516.6 LOAD: AVG 0.297975 MAX 0.313859 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35516.6 LDB: =============== DONE WITH MIGRATION ================ 35516.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45125500 73.1492 43.1576 -201.214 43.1576 327.94 110.394 -201.214 110.394 -214.51 GPRESSURE: 45125500 72.653 20.7047 -283.404 69.2714 204.743 263.623 -176.554 62.3629 -62.7143 PRESSAVG: 45125500 11.7305 3.85556 -104.697 3.85556 58.4568 18.513 -104.697 18.513 -0.42017 GPRESSAVG: 45125500 9.22654 5.71706 -104.578 3.78364 57.976 20.0462 -104.85 18.1647 0.438546 TIMING: 45125500 CPU: 35517.4, 0.00848212/step Wall: 35517.4, 0.00848211/step, 11.485 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45125500 1885.5771 10508.2684 6893.5199 85.8713 -67862.6765 -704.5777 0.0000 0.0000 21908.6672 -27285.3503 309.6024 -49194.0174 -27114.5883 310.3329 62.1931 71.5604 309967.5010 23.2557 22.5470 PRESSURE: 45126000 -448.649 -256.747 21.2209 -256.747 285.31 -256.137 21.2209 -256.137 311.542 GPRESSURE: 45126000 -461.987 -222.348 138.198 -145.495 279.607 -403.206 -59.2444 -39.4894 356.762 PRESSAVG: 45126000 10.3707 -29.9082 13.8918 -29.9082 -56.6804 52.6996 13.8918 52.6996 19.176 GPRESSAVG: 45126000 11.1334 -30.8957 15.3886 -32.4876 -55.9106 51.5331 13.83 52.5541 17.5083 TIMING: 45126000 CPU: 35521.6, 0.00837764/step Wall: 35521.6, 0.00837765/step, 11.3424 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45126000 1874.9201 10299.2970 6913.1284 87.4731 -67961.0727 -678.5907 0.0000 0.0000 22001.2054 -27463.6394 310.9101 -49464.8448 -27292.0155 310.2067 49.4010 58.1273 309623.2714 -9.0446 -9.0896 PRESSURE: 45126500 41.6473 232.281 89.8384 232.281 556.99 -58.5882 89.8384 -58.5882 -64.1795 GPRESSURE: 45126500 40.366 203.666 -74.7521 7.20834 527.338 -77.709 -58.6473 -51.997 38.5105 PRESSAVG: 45126500 -42.8142 8.09149 -1.20587 8.09149 31.016 6.69373 -1.20587 6.69373 19.845 GPRESSAVG: 45126500 -43.394 9.52448 -1.24002 9.98961 29.5503 8.42755 -3.91168 4.56439 20.9981 TIMING: 45126500 CPU: 35525.8, 0.00838281/step Wall: 35525.8, 0.00838281/step, 11.3482 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45126500 1819.5172 10472.6959 6864.3746 83.2964 -67660.8443 -705.9837 0.0000 0.0000 21736.1067 -27390.8372 307.1639 -49126.9438 -27219.9742 310.3061 178.1526 202.0715 310642.6207 2.6823 2.3848 LDB: ============= START OF LOAD BALANCING ============== 35529.7 LDB: ============== END OF LOAD BALANCING =============== 35529.7 LDB: =============== DONE WITH MIGRATION ================ 35529.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35530 LDB: Largest compute 134 load 0.038817 is 13.1% of average load 0.297104 LDB: Average compute 0.010187 is 3.4% of average load 0.297104 LDB: TIME 35530 LOAD: AVG 0.297104 MAX 0.320081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35530 LOAD: AVG 0.297104 MAX 0.320081 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35530 LOAD: AVG 0.297104 MAX 0.313285 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35530 LDB: =============== DONE WITH MIGRATION ================ 35530 Info: useSync: 1 useProxySync: 0 PRESSURE: 45127000 -379.338 271.505 -228.688 271.505 -269.229 192.333 -228.688 192.333 371.306 GPRESSURE: 45127000 -294.082 313.207 -216.478 249.175 -199.126 132.867 16.3122 34.7563 244.079 PRESSAVG: 45127000 29.1013 35.914 -7.78098 35.914 11.5922 52.3367 -7.78098 52.3367 5.38147 GPRESSAVG: 45127000 26.9484 36.1532 -9.9258 35.6235 11.7889 51.7134 -5.6379 51.012 3.22141 TIMING: 45127000 CPU: 35530, 0.00838191/step Wall: 35530, 0.00838191/step, 11.3458 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45127000 1905.0997 10464.6013 6833.8734 78.6062 -67539.0534 -943.0620 0.0000 0.0000 21962.8034 -27237.1312 310.3675 -49199.9346 -27060.5368 309.9942 -92.4207 -83.0427 310306.5457 15.3583 13.9862 PRESSURE: 45127500 -800.74 -88.5648 428.075 -88.5648 -110.551 -44.6933 428.075 -44.6933 -483.8 GPRESSURE: 45127500 -785.059 -5.03049 443.376 54.3969 -196.19 -101.036 482.639 -137.18 -334.438 PRESSAVG: 45127500 13.2214 5.68361 -1.95169 5.68361 -1.90404 -12.8489 -1.95169 -12.8489 -28.2149 GPRESSAVG: 45127500 12.9637 4.94251 -1.25656 6.03228 -2.55006 -12.0497 -5.14497 -11.7508 -28.6061 TIMING: 45127500 CPU: 35534.2, 0.0083996/step Wall: 35534.2, 0.0083996/step, 11.3686 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45127500 1918.2432 10464.2731 6882.5808 76.0406 -67857.7671 -669.4017 0.0000 0.0000 22110.9587 -27075.0724 312.4611 -49186.0311 -26899.2818 311.0669 -465.0303 -438.5624 310153.3170 -5.6325 -6.0642 PRESSURE: 45128000 147.519 -67.9249 277.044 -67.9249 -546.073 173.158 277.044 173.158 210.8 GPRESSURE: 45128000 35.0866 41.0194 165.708 54.469 -385.793 191.361 288.899 -118.675 213.873 PRESSAVG: 45128000 24.2808 41.4754 37.1656 41.4754 -32.5005 -6.73233 37.1656 -6.73233 24.7205 GPRESSAVG: 45128000 23.5603 42.9172 36.5501 40.3902 -30.7182 -4.83475 37.6649 -5.48246 23.7118 TIMING: 45128000 CPU: 35538.3, 0.00835125/step Wall: 35538.3, 0.00835125/step, 11.302 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45128000 1935.5286 10364.3078 6919.8847 75.8297 -67806.3230 -624.6408 0.0000 0.0000 21886.0464 -27249.3665 309.2828 -49135.4129 -27081.8178 310.4895 -62.5843 -45.6111 309370.6529 5.5003 5.5180 LDB: ============= START OF LOAD BALANCING ============== 35543.1 LDB: ============== END OF LOAD BALANCING =============== 35543.1 LDB: =============== DONE WITH MIGRATION ================ 35543.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35543.4 LDB: Largest compute 952 load 0.038137 is 12.9% of average load 0.296045 LDB: Average compute 0.010150 is 3.4% of average load 0.296045 LDB: TIME 35543.4 LOAD: AVG 0.296045 MAX 0.317229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35543.4 LOAD: AVG 0.296045 MAX 0.317229 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35543.4 LOAD: AVG 0.296045 MAX 0.312166 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35543.4 LDB: =============== DONE WITH MIGRATION ================ 35543.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45128500 -718.768 60.8181 -59.5879 60.8181 -47.4014 149.924 -59.5879 149.924 -318.754 GPRESSURE: 45128500 -721.037 -146.08 -85.0071 15.1258 -35.201 -76.6167 -7.11733 24.6207 -264.725 PRESSAVG: 45128500 10.4089 50.7741 82.1681 50.7741 -5.1132 69.5524 82.1681 69.5524 -18.6697 GPRESSAVG: 45128500 10.7404 50.7549 82.4569 54.5943 -5.70279 66.7632 83.7366 69.571 -16.4275 TIMING: 45128500 CPU: 35542.5, 0.00834825/step Wall: 35542.5, 0.00834825/step, 11.2968 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45128500 1870.8961 10247.1653 6869.9898 88.5810 -67553.2821 -878.1239 0.0000 0.0000 21941.8907 -27412.8831 310.0719 -49354.7738 -27246.9557 309.7045 -361.6411 -340.3209 311834.3724 -4.4580 -3.7967 PRESSURE: 45129000 33.6854 12.3495 160.788 12.3495 -41.3461 331.403 160.788 331.403 194.241 GPRESSURE: 45129000 133.284 -186.68 139.697 -58.6627 -86.2238 251.845 121.591 350.719 207.953 PRESSAVG: 45129000 43.7419 -25.4721 65.3715 -25.4721 -0.414459 -18.9108 65.3715 -18.9108 -22.2197 GPRESSAVG: 45129000 42.4414 -25.2215 64.0365 -25.1364 -0.705319 -20.3849 63.5615 -20.2038 -21.4129 TIMING: 45129000 CPU: 35546.7, 0.00833292/step Wall: 35546.7, 0.00833292/step, 11.2749 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45129000 1841.8061 10483.8147 6856.5292 75.2326 -67894.5602 -612.6326 0.0000 0.0000 21822.0342 -27427.7761 308.3782 -49249.8103 -27246.2576 310.0055 62.1934 85.0044 311553.1855 7.0359 6.7744 PRESSURE: 45129500 -177.156 -239.194 422.32 -239.194 -545.391 -148.661 422.32 -148.661 -440.774 GPRESSURE: 45129500 -131.095 -104.58 421.727 -176.471 -616.238 -153.01 429.226 -3.71642 -351.25 PRESSAVG: 45129500 -2.8152 -55.7732 -18.9593 -55.7732 -15.3648 -49.5161 -18.9593 -49.5161 12.7185 GPRESSAVG: 45129500 -2.20861 -55.6084 -17.2027 -54.5236 -15.0642 -49.1807 -19.3901 -49.0233 13.931 TIMING: 45129500 CPU: 35550.9, 0.00842264/step Wall: 35550.9, 0.00842264/step, 11.3951 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45129500 1922.4022 10419.1209 6909.2457 86.5121 -67717.0431 -762.6523 0.0000 0.0000 21964.4602 -27177.9543 310.3909 -49142.4145 -27014.6824 310.3030 -387.7738 -366.1945 310469.3645 -1.8205 -1.1139 LDB: ============= START OF LOAD BALANCING ============== 35556.5 LDB: ============== END OF LOAD BALANCING =============== 35556.5 LDB: =============== DONE WITH MIGRATION ================ 35556.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35556.8 LDB: Largest compute 952 load 0.040520 is 13.6% of average load 0.297453 LDB: Average compute 0.010246 is 3.4% of average load 0.297453 LDB: TIME 35556.8 LOAD: AVG 0.297453 MAX 0.324735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35556.8 LOAD: AVG 0.297453 MAX 0.324735 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35556.8 LOAD: AVG 0.297453 MAX 0.313476 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35556.8 LDB: =============== DONE WITH MIGRATION ================ 35556.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45130000 WRITING COORDINATES TO RESTART FILE AT STEP 45130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45130000 -48.1525 -141.855 85.3155 -141.855 -926.113 -215.943 85.3155 -215.943 -102.032 GPRESSURE: 45130000 -27.0685 -171.396 46.0042 15.3077 -881.89 -130.499 210.434 -275.003 -136.948 PRESSAVG: 45130000 7.88006 -3.48484 11.263 -3.48484 18.5514 -24.2181 11.263 -24.2181 -7.31079 GPRESSAVG: 45130000 8.45762 -1.42225 9.86303 -7.05362 18.2239 -24.0971 11.7349 -25.0834 -5.78921 TIMING: 45130000 CPU: 35555.1, 0.00844246/step Wall: 35555.1, 0.00844246/step, 11.4208 hours remaining, 3845.535156 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: 45130000 1873.4885 10297.6618 6884.1026 88.4150 -67396.1458 -978.3780 0.0000 0.0000 21987.1753 -27243.6805 310.7119 -49230.8558 -27067.4728 310.5648 -358.7659 -348.6355 309691.5780 6.3736 6.9641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45130000 PRESSURE: 45130500 85.9069 400.433 113.355 400.433 132.766 70.663 113.355 70.663 571.182 GPRESSURE: 45130500 158.318 151.917 59.6089 177.909 247.101 -71.6668 -7.69383 -140.627 370.669 PRESSAVG: 45130500 20.1621 60.9305 -37.7574 60.9305 -33.4477 -65.0589 -37.7574 -65.0589 16.7512 GPRESSAVG: 45130500 18.8002 58.8636 -37.6348 59.6997 -33.1656 -64.9079 -36.6575 -65.1731 15.285 TIMING: 45130500 CPU: 35559.3, 0.00838964/step Wall: 35559.3, 0.00838964/step, 11.3482 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45130500 1847.6202 10369.4812 6934.8653 83.2478 -67906.2013 -555.1171 0.0000 0.0000 21948.8881 -27277.2158 310.1708 -49226.1039 -27102.9507 310.5736 263.2847 258.6961 310505.4382 1.1552 0.3065 PRESSURE: 45131000 770.222 -63.7191 194.095 -63.7191 -32.0643 -9.13672 194.095 -9.13672 292.996 GPRESSURE: 45131000 747.925 -174.319 328.541 -224.505 -52.8408 2.17655 141.833 78.292 356.806 PRESSAVG: 45131000 3.48586 74.5727 47.6934 74.5727 -32.5856 -35.3169 47.6934 -35.3169 -11.7261 GPRESSAVG: 45131000 6.23586 76.0031 48.9769 75.0858 -34.2101 -33.9302 47.5375 -32.8753 -11.9996 TIMING: 45131000 CPU: 35563.5, 0.00843579/step Wall: 35563.5, 0.00843579/step, 11.4094 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45131000 1822.7719 10334.5831 6868.3235 80.6590 -67718.9236 -738.9999 0.0000 0.0000 22126.2298 -27225.3561 312.6769 -49351.5859 -27059.6721 310.1643 343.7182 350.6298 310930.8152 -13.6086 -13.3246 PRESSURE: 45131500 190.118 -157.167 -189.131 -157.167 83.8579 -286.065 -189.131 -286.065 263.077 GPRESSURE: 45131500 300.764 -143.618 -189.23 -140.669 -10.1207 -228.465 -93.8133 -431.066 348.06 PRESSAVG: 45131500 -31.6058 -6.26671 -11.0988 -6.26671 -3.69879 1.70557 -11.0988 1.70557 -9.77752 GPRESSAVG: 45131500 -30.9181 -3.90538 -12.1755 -7.86264 -2.12177 0.329774 -11.8336 0.986071 -9.89333 TIMING: 45131500 CPU: 35567.7, 0.00842998/step Wall: 35567.7, 0.00842998/step, 11.4004 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45131500 1877.2119 10327.9023 6835.5888 88.6993 -67590.5859 -695.6912 0.0000 0.0000 21751.4453 -27405.4296 307.3807 -49156.8749 -27238.6733 310.1799 179.0174 212.9012 311322.9372 -15.0274 -14.3111 LDB: ============= START OF LOAD BALANCING ============== 35570 LDB: ============== END OF LOAD BALANCING =============== 35570 LDB: =============== DONE WITH MIGRATION ================ 35570 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35570.3 LDB: Largest compute 754 load 0.037233 is 12.5% of average load 0.297091 LDB: Average compute 0.010206 is 3.4% of average load 0.297091 LDB: TIME 35570.3 LOAD: AVG 0.297091 MAX 0.320079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35570.3 LOAD: AVG 0.297091 MAX 0.320079 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35570.3 LOAD: AVG 0.297091 MAX 0.313289 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35570.3 LDB: =============== DONE WITH MIGRATION ================ 35570.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45132000 -362.106 279.004 74.743 279.004 497.872 228.136 74.743 228.136 -720.664 GPRESSURE: 45132000 -440.699 366.438 143.107 299.538 206.802 279.419 47.1737 21.181 -331.238 PRESSAVG: 45132000 -79.8249 -10.0404 -46.7935 -10.0404 57.1102 -66.1851 -46.7935 -66.1851 4.74814 GPRESSAVG: 45132000 -80.8375 -11.4963 -47.2467 -9.74342 58.2774 -65.8677 -47.4631 -69.1644 5.19845 TIMING: 45132000 CPU: 35572, 0.00846196/step Wall: 35572, 0.00846196/step, 11.4424 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45132000 1855.2810 10395.1750 6891.4879 89.0677 -67629.5168 -600.9061 0.0000 0.0000 21894.1445 -27105.2667 309.3972 -48999.4112 -26925.9218 309.6914 -194.9658 -188.3782 311943.3189 -5.9889 -5.7872 PRESSURE: 45132500 -146.184 -325.819 -274.343 -325.819 116.913 456.407 -274.343 456.407 264.395 GPRESSURE: 45132500 42.3123 -241.986 -326.939 -393.739 147.092 487.29 -59.43 334.841 131.636 PRESSAVG: 45132500 -16.7179 1.30671 12.7927 1.30671 -21.9284 -15.9846 12.7927 -15.9846 23.4751 GPRESSAVG: 45132500 -15.9005 0.908178 12.4755 0.101718 -23.4116 -15.6204 13.6454 -13.8274 22.9772 TIMING: 45132500 CPU: 35576.2, 0.00844992/step Wall: 35576.2, 0.00844992/step, 11.425 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45132500 1906.3418 10239.8593 6915.7872 72.7334 -67834.8538 -557.3311 0.0000 0.0000 21815.8522 -27441.6110 308.2908 -49257.4632 -27280.3155 310.0724 78.3748 107.0133 311407.3127 -5.0571 -5.4450 PRESSURE: 45133000 -192.176 -194.64 137.79 -194.64 -630.482 -9.52778 137.79 -9.52778 52.9611 GPRESSURE: 45133000 -203.118 -400.558 258.799 -52.2072 -564.208 10.352 4.38993 -186.921 53.4428 PRESSAVG: 45133000 31.1843 -69.7264 16.5252 -69.7264 -94.9618 -11.4056 16.5252 -11.4056 10.972 GPRESSAVG: 45133000 31.0655 -68.3386 16.9508 -70.5966 -95.0587 -11.2817 15.928 -10.8108 10.4419 TIMING: 45133000 CPU: 35580.4, 0.00853072/step Wall: 35580.4, 0.00853072/step, 11.5331 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45133000 1819.2546 10472.9467 6920.6414 78.2212 -67525.2646 -876.1132 0.0000 0.0000 21664.7661 -27445.5478 306.1557 -49110.3140 -27273.5681 308.9312 -256.5659 -237.9610 311353.5172 -17.6019 -17.8504 LDB: ============= START OF LOAD BALANCING ============== 35583.5 LDB: ============== END OF LOAD BALANCING =============== 35583.5 LDB: =============== DONE WITH MIGRATION ================ 35583.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35583.9 LDB: Largest compute 128 load 0.038938 is 13.1% of average load 0.296993 LDB: Average compute 0.010220 is 3.4% of average load 0.296993 LDB: TIME 35583.9 LOAD: AVG 0.296993 MAX 0.329666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35583.9 LOAD: AVG 0.296993 MAX 0.329666 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35583.9 LOAD: AVG 0.296993 MAX 0.31325 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35583.9 LDB: =============== DONE WITH MIGRATION ================ 35583.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45133500 -789.176 143.936 -245.792 143.936 -662.676 313.451 -245.792 313.451 -611.771 GPRESSURE: 45133500 -846.371 265.228 -149.672 279.82 -638.484 279.242 -165.146 275.654 -594.546 PRESSAVG: 45133500 -16.6498 -68.8326 51.1914 -68.8326 64.1737 -47.9887 51.1914 -47.9887 16.355 GPRESSAVG: 45133500 -17.9421 -67.6194 50.4663 -68.2301 64.6093 -47.6478 50.5861 -48.701 17.3097 TIMING: 45133500 CPU: 35584.7, 0.00850332/step Wall: 35584.7, 0.00850332/step, 11.4948 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45133500 1865.7426 10322.7485 6917.9872 82.1406 -67782.9141 -645.1470 0.0000 0.0000 21826.3464 -27413.0959 308.4391 -49239.4423 -27243.7370 309.6111 -687.8740 -693.1337 311964.3051 21.2930 21.3256 PRESSURE: 45134000 -284.835 56.0651 193.394 56.0651 -377.082 126.003 193.394 126.003 382.557 GPRESSURE: 45134000 -316.223 -0.111742 66.715 45.7914 -215.248 -28.3611 43.2867 -41.5907 276.001 PRESSAVG: 45134000 -9.47921 -23.9979 66.6066 -23.9979 9.76557 -15.6688 66.6066 -15.6688 -25.1193 GPRESSAVG: 45134000 -8.69965 -24.0869 67.2168 -24.7447 11.1067 -15.8641 67.7878 -11.6016 -25.0612 TIMING: 45134000 CPU: 35588.9, 0.00841748/step Wall: 35588.9, 0.00841749/step, 11.3776 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45134000 1846.2660 10417.9644 6924.8980 78.5978 -67690.7658 -911.5782 0.0000 0.0000 21946.9639 -27387.6539 310.1436 -49334.6178 -27216.5153 310.0216 -93.1200 -85.1567 310190.5778 -8.2776 -7.5514 PRESSURE: 45134500 448.248 -393.632 -107.322 -393.632 -53.2651 130.739 -107.322 130.739 -450.113 GPRESSURE: 45134500 438.126 -302.575 -232.871 -206.217 -51.7065 191.389 -115.355 -25.3388 -337.681 PRESSAVG: 45134500 -26.5171 -33.7499 85.3717 -33.7499 -13.988 6.83277 85.3717 6.83277 6.67272 GPRESSAVG: 45134500 -26.9156 -33.8032 84.9402 -33.8461 -14.6663 7.25873 84.2301 6.06699 7.46486 TIMING: 45134500 CPU: 35593.1, 0.00839875/step Wall: 35593.1, 0.00839875/step, 11.3511 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45134500 1859.2851 10272.7174 6900.7144 83.5896 -68045.3473 -450.6160 0.0000 0.0000 21922.6221 -27457.0346 309.7996 -49379.6567 -27280.8612 309.5759 -18.3767 16.2459 311436.1240 -11.2775 -11.3723 LDB: ============= START OF LOAD BALANCING ============== 35597 LDB: ============== END OF LOAD BALANCING =============== 35597 LDB: =============== DONE WITH MIGRATION ================ 35597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35597.4 LDB: Largest compute 754 load 0.038158 is 12.8% of average load 0.298246 LDB: Average compute 0.010238 is 3.4% of average load 0.298246 LDB: TIME 35597.4 LOAD: AVG 0.298246 MAX 0.322546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35597.4 LOAD: AVG 0.298246 MAX 0.322546 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35597.4 LOAD: AVG 0.298246 MAX 0.314107 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35597.4 LDB: =============== DONE WITH MIGRATION ================ 35597.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45135000 WRITING COORDINATES TO RESTART FILE AT STEP 45135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45135000 371.812 18.3427 161.764 18.3427 403.04 57.5167 161.764 57.5167 -95.3733 GPRESSURE: 45135000 354.061 -49.6471 218.549 107.525 535.798 100.809 296.717 250.938 -90.8395 PRESSAVG: 45135000 -6.06219 -41.3591 31.6291 -41.3591 19.7783 -54.2848 31.6291 -54.2848 4.72936 GPRESSAVG: 45135000 -6.95343 -41.6509 32.5496 -40.215 20.3802 -52.9822 29.3051 -56.3318 3.97252 TIMING: 45135000 CPU: 35597.3, 0.00843751/step Wall: 35597.3, 0.00843751/step, 11.4024 hours remaining, 3845.535156 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: 45135000 1873.0598 10359.6780 6883.4641 100.6389 -67867.1561 -640.8528 0.0000 0.0000 21891.7841 -27399.3840 309.3639 -49291.1681 -27220.8975 309.0620 226.4930 266.3397 310162.7950 6.1485 5.7998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45135000 PRESSURE: 45135500 -425.739 232.384 370.022 232.384 -341.461 -215.505 370.022 -215.505 -326.793 GPRESSURE: 45135500 -357.293 106.064 364.969 178.45 -272.115 -151.056 490.691 -226.425 -376.757 PRESSAVG: 45135500 -17.8187 -4.76088 -18.9645 -4.76088 10.9661 -0.404106 -18.9645 -0.404106 19.7058 GPRESSAVG: 45135500 -18.5666 -6.11505 -18.3757 -5.08494 11.4315 -2.94037 -16.235 0.530864 17.5113 TIMING: 45135500 CPU: 35601.6, 0.00847411/step Wall: 35601.6, 0.00847411/step, 11.4506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45135500 1889.6396 10300.6057 6876.8506 81.1117 -67821.5923 -745.8766 0.0000 0.0000 21809.9127 -27609.3486 308.2069 -49419.2614 -27436.9693 309.3487 -364.6643 -335.3884 310832.5340 4.2844 3.4587 PRESSURE: 45136000 -552.857 -68.8757 -252.899 -68.8757 -534.389 -126.775 -252.899 -126.775 -355.21 GPRESSURE: 45136000 -517.854 32.8009 -233.803 -248.993 -443.56 -174.92 -127.114 -61.3604 -437.641 PRESSAVG: 45136000 73.2076 -0.0717159 16.2717 -0.0717158 -52.4038 -59.7556 16.2717 -59.7556 -55.0923 GPRESSAVG: 45136000 72.2688 -0.370045 16.8385 0.996187 -52.6636 -61.1387 15.8197 -56.3093 -54.4903 TIMING: 45136000 CPU: 35605.8, 0.0083963/step Wall: 35605.8, 0.0083963/step, 11.3443 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45136000 1859.7240 10369.5582 6889.7533 93.7757 -67849.0451 -728.1788 0.0000 0.0000 21981.5704 -27382.8422 310.6327 -49364.4127 -27212.0645 309.4404 -480.8187 -466.3517 311209.2645 -11.4295 -11.6284 LDB: ============= START OF LOAD BALANCING ============== 35610.5 LDB: ============== END OF LOAD BALANCING =============== 35610.5 LDB: =============== DONE WITH MIGRATION ================ 35610.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35610.9 LDB: Largest compute 2936 load 0.038671 is 13.0% of average load 0.298489 LDB: Average compute 0.010250 is 3.4% of average load 0.298489 LDB: TIME 35610.9 LOAD: AVG 0.298489 MAX 0.324128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35610.9 LOAD: AVG 0.298489 MAX 0.324128 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35610.9 LOAD: AVG 0.298489 MAX 0.314739 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35610.9 LDB: =============== DONE WITH MIGRATION ================ 35610.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45136500 -89.5968 -49.7694 -101.047 -49.7694 -488.896 -78.0734 -101.047 -78.0734 210.282 GPRESSURE: 45136500 27.1163 -25.2935 5.84989 -73.6972 -397.181 -107.08 -117.74 -100.771 88.6205 PRESSAVG: 45136500 30.7617 -38.3541 14.134 -38.3541 -19.6716 16.9184 14.134 16.9184 -10.6409 GPRESSAVG: 45136500 31.7154 -39.2654 13.8933 -38.5391 -21.7573 17.4726 13.8172 15.5385 -10.4916 TIMING: 45136500 CPU: 35610, 0.00849467/step Wall: 35610, 0.00849467/step, 11.4761 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45136500 1869.4181 10388.5346 6939.1860 91.6160 -67913.7692 -629.8413 0.0000 0.0000 21821.8961 -27432.9597 308.3762 -49254.8558 -27255.7799 308.8115 -122.7371 -93.8149 310028.3700 0.1498 -0.1778 PRESSURE: 45137000 -134.843 -130.14 -305.852 -130.14 -295.145 8.55712 -305.852 8.55712 63.6624 GPRESSURE: 45137000 -216.051 35.6271 -216.839 -65.9654 -248.64 154.376 -255.844 -165.712 139.553 PRESSAVG: 45137000 43.036 -4.70107 -26.7582 -4.70107 7.13183 24.2034 -26.7582 24.2034 24.2729 GPRESSAVG: 45137000 43.1428 -4.56064 -26.0147 -5.49777 6.50176 25.1823 -25.2882 26.1867 24.3371 TIMING: 45137000 CPU: 35614.2, 0.00840817/step Wall: 35614.2, 0.00840817/step, 11.358 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45137000 1842.3045 10339.8051 6885.0961 81.6809 -67639.8921 -691.1967 0.0000 0.0000 21802.3204 -27379.8819 308.0996 -49182.2023 -27212.5683 309.2946 -122.1083 -108.3795 310490.3285 24.8136 24.6605 PRESSURE: 45137500 -551.929 -221.188 -25.4214 -221.188 -518.4 -5.88367 -25.4214 -5.88367 140.838 GPRESSURE: 45137500 -538.524 21.2882 -17.0605 -250.724 -395.196 81.1475 -36.0103 -111.001 209.855 PRESSAVG: 45137500 108.406 -20.1301 -26.1355 -20.1301 -39.8 -44.0422 -26.1355 -44.0422 -2.84297 GPRESSAVG: 45137500 109.626 -21.2072 -25.1645 -20.4608 -42.0164 -45.0858 -24.6069 -41.6534 -2.04392 TIMING: 45137500 CPU: 35618.4, 0.0084491/step Wall: 35618.4, 0.00844911/step, 11.4122 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45137500 1911.4242 10351.1500 6860.4510 84.4346 -67964.4997 -485.1420 0.0000 0.0000 21813.1078 -27429.0741 308.2520 -49242.1819 -27259.9923 309.2300 -309.8302 -241.2881 311948.2681 21.9209 21.8554 LDB: ============= START OF LOAD BALANCING ============== 35624 LDB: ============== END OF LOAD BALANCING =============== 35624 LDB: =============== DONE WITH MIGRATION ================ 35624.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35624.4 LDB: Largest compute 128 load 0.038574 is 13.0% of average load 0.297387 LDB: Average compute 0.010206 is 3.4% of average load 0.297387 LDB: TIME 35624.4 LOAD: AVG 0.297387 MAX 0.32622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35624.4 LOAD: AVG 0.297387 MAX 0.32622 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35624.4 LOAD: AVG 0.297387 MAX 0.313519 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35624.4 LDB: =============== DONE WITH MIGRATION ================ 35624.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45138000 -413.074 340.053 -347.272 340.053 -371.204 -80.3673 -347.272 -80.3673 -93.8736 GPRESSURE: 45138000 -256.292 164.803 -224.396 278.301 -419.225 105.673 -220.115 -157.956 -188.735 PRESSAVG: 45138000 47.8532 -4.07477 12.0263 -4.07477 -34.0304 -13.961 12.0263 -13.961 -5.58614 GPRESSAVG: 45138000 45.9534 -3.31312 9.81895 -4.98205 -32.2636 -12.2738 11.3836 -13.8579 -7.80987 TIMING: 45138000 CPU: 35622.7, 0.00847265/step Wall: 35622.7, 0.00847265/step, 11.4428 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45138000 1900.5482 10351.5431 6918.6523 79.5627 -67917.4619 -634.3823 0.0000 0.0000 21975.0326 -27326.5054 310.5403 -49301.5379 -27154.2759 309.4651 -292.7171 -288.0840 310871.6023 2.7456 1.9599 PRESSURE: 45138500 -708.717 90.0732 -663.139 90.0732 -252.669 -348.346 -663.139 -348.346 -193.417 GPRESSURE: 45138500 -737.652 -328.056 -450.827 341.137 -67.962 -335.384 -422.678 2.75978 -256.486 PRESSAVG: 45138500 19.4441 14.9792 -61.1184 14.9792 52.0559 -26.9375 -61.1184 -26.9375 8.85199 GPRESSAVG: 45138500 17.9092 15.3066 -62.655 15.5848 52.1178 -26.6359 -61.9421 -24.9721 7.20906 TIMING: 45138500 CPU: 35626.9, 0.00846286/step Wall: 35626.9, 0.00846286/step, 11.4284 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45138500 1807.8104 10431.8652 6902.2123 73.6809 -67913.2196 -512.2334 0.0000 0.0000 21936.1622 -27273.7220 309.9910 -49209.8842 -27102.4986 309.9500 -384.9343 -354.0332 311406.5647 26.7840 25.7454 PRESSURE: 45139000 -29.2447 52.1059 -334.144 52.1059 643.293 388.002 -334.144 388.002 427.499 GPRESSURE: 45139000 -78.0796 -59.9678 -71.01 187.213 697.746 344.627 -303.925 322.63 409.634 PRESSAVG: 45139000 -14.9073 43.8966 -79.5581 43.8966 -1.47525 -20.8189 -79.5581 -20.8189 -19.1242 GPRESSAVG: 45139000 -16.0125 41.2224 -77.484 44.5199 -2.01396 -21.3501 -80.4069 -21.9147 -19.7688 TIMING: 45139000 CPU: 35631.2, 0.00853044/step Wall: 35631.2, 0.00853044/step, 11.5185 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45139000 1853.3644 10376.6095 6925.8199 88.5203 -67685.9659 -525.7256 0.0000 0.0000 21935.1723 -27032.2050 309.9770 -48967.3773 -26872.0926 310.0630 347.1826 343.1000 311884.9426 -11.8356 -12.5984 PRESSURE: 45139500 664.625 -174.2 -224.988 -174.2 -12.7816 -44.5023 -224.988 -44.5023 179.391 GPRESSURE: 45139500 597.636 -95.6112 -272.768 -109.455 -11.3987 -123.252 -92.6743 20.995 300.914 PRESSAVG: 45139500 -16.0906 81.7082 12.9033 81.7082 35.6066 -41.1171 12.9033 -41.1171 0.212912 GPRESSAVG: 45139500 -15.8613 81.6626 11.0906 81.5847 34.9787 -40.0364 13.6801 -41.7418 0.334279 TIMING: 45139500 CPU: 35635.4, 0.00841129/step Wall: 35635.4, 0.00841129/step, 11.3564 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45139500 1833.5094 10309.0158 6863.9222 87.9402 -67957.0361 -483.4382 0.0000 0.0000 21844.4575 -27501.6291 308.6951 -49346.0867 -27319.4402 310.2236 277.0781 295.7172 312159.3320 6.5763 6.4839 LDB: ============= START OF LOAD BALANCING ============== 35637.6 LDB: ============== END OF LOAD BALANCING =============== 35637.6 LDB: =============== DONE WITH MIGRATION ================ 35637.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35637.9 LDB: Largest compute 3227 load 0.037354 is 12.6% of average load 0.296527 LDB: Average compute 0.010178 is 3.4% of average load 0.296527 LDB: TIME 35638 LOAD: AVG 0.296527 MAX 0.316723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35638 LOAD: AVG 0.296527 MAX 0.316723 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35638 LOAD: AVG 0.296527 MAX 0.312613 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35638 LDB: =============== DONE WITH MIGRATION ================ 35638 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45140000 WRITING COORDINATES TO RESTART FILE AT STEP 45140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45140000 409.193 229.226 -231.256 229.226 -52.8168 239.953 -231.256 239.953 927.53 GPRESSURE: 45140000 479.373 244.232 -388.037 186.899 32.8622 325.005 48.5019 236.739 851.613 PRESSAVG: 45140000 20.1236 18.9637 48.4064 18.9637 30.6206 38.1479 48.4064 38.1479 16.9113 GPRESSAVG: 45140000 20.4527 19.4961 50.713 16.8199 30.9687 38.0948 47.8797 35.8978 17.9816 TIMING: 45140000 CPU: 35639.6, 0.00842824/step Wall: 35639.6, 0.00842824/step, 11.3781 hours remaining, 3845.535156 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: 45140000 1856.3559 10274.0660 6884.6316 86.7639 -68119.6688 -328.4914 0.0000 0.0000 21784.8723 -27561.4706 307.8530 -49346.3429 -27386.6098 308.8925 427.9686 454.6160 310135.3747 22.5518 23.1343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45140000 PRESSURE: 45140500 -752.014 13.4042 34.0774 13.4042 -295.018 -136.465 34.0774 -136.465 100.665 GPRESSURE: 45140500 -630.827 -13.3794 206.326 -220.259 -234.212 -180.816 -10.7669 20.6182 -23.455 PRESSAVG: 45140500 -3.04704 -36.498 41.92 -36.498 6.36684 38.9898 41.92 38.9898 4.90747 GPRESSAVG: 45140500 -3.66723 -37.9222 42.0384 -36.3594 5.10099 38.3031 39.7988 38.0901 5.29129 TIMING: 45140500 CPU: 35643.8, 0.00839593/step Wall: 35643.8, 0.00839593/step, 11.3333 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45140500 1885.5988 10308.0296 6858.9800 78.6379 -67937.9054 -543.3466 0.0000 0.0000 22008.6161 -27341.3897 311.0149 -49350.0058 -27168.8379 309.5319 -315.4559 -296.1648 310941.9206 2.7424 2.2417 PRESSURE: 45141000 18.2081 -426.706 247.208 -426.706 -90.753 248.159 247.208 248.159 -786.43 GPRESSURE: 45141000 -98.7985 -241.085 341.072 -332.723 15.8384 165.239 261.231 105.256 -697.518 PRESSAVG: 45141000 -15.0107 -53.6813 28.2806 -53.6813 35.4714 33.0622 28.2806 33.0622 -23.4013 GPRESSAVG: 45141000 -14.9454 -55.215 29.5625 -53.046 36.7995 33.6948 26.6923 33.6254 -22.9952 TIMING: 45141000 CPU: 35648, 0.00837175/step Wall: 35648, 0.00837175/step, 11.2995 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45141000 1869.3390 10478.5473 6889.1656 84.3360 -67606.2574 -747.4392 0.0000 0.0000 21935.7724 -27096.5363 309.9855 -49032.3087 -26921.7761 311.1626 -286.3248 -260.1592 310910.0163 -0.9802 -0.3804 LDB: ============= START OF LOAD BALANCING ============== 35651 LDB: ============== END OF LOAD BALANCING =============== 35651 LDB: =============== DONE WITH MIGRATION ================ 35651 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35651.4 LDB: Largest compute 3247 load 0.036547 is 12.3% of average load 0.297831 LDB: Average compute 0.010259 is 3.4% of average load 0.297831 LDB: TIME 35651.4 LOAD: AVG 0.297831 MAX 0.324438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35651.4 LOAD: AVG 0.297831 MAX 0.324438 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35651.4 LOAD: AVG 0.297831 MAX 0.31378 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35651.4 LDB: =============== DONE WITH MIGRATION ================ 35651.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45141500 -559.073 -357.873 312.884 -357.873 505.149 -214.385 312.884 -214.385 592.459 GPRESSURE: 45141500 -522.393 -62.699 210.233 -427.11 529.071 -253.282 512.84 -184.119 577.056 PRESSAVG: 45141500 -31.1661 -26.734 16.4208 -26.734 -5.42184 -12.9599 16.4208 -12.9599 22.9765 GPRESSAVG: 45141500 -31.9652 -24.8873 16.8834 -27.4082 -7.84887 -11.897 18.4714 -12.4131 23.6492 TIMING: 45141500 CPU: 35652.2, 0.00842449/step Wall: 35652.2, 0.00842449/step, 11.3696 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45141500 1884.6760 10412.6577 6887.5362 93.6167 -68096.9561 -556.0957 0.0000 0.0000 22093.5055 -27281.0598 312.2145 -49374.5653 -27104.3107 311.4496 179.5117 194.5778 310731.9708 -4.5371 -5.3883 PRESSURE: 45142000 -34.0541 275.313 103.193 275.313 256.828 -430.488 103.193 -430.488 212.091 GPRESSURE: 45142000 -54.7608 123.777 31.468 150.63 381.119 -637.135 198.831 -203.385 146.095 PRESSAVG: 45142000 -6.52053 -6.04035 14.9248 -6.04035 82.1851 44.8446 14.9248 44.8446 3.05635 GPRESSAVG: 45142000 -6.33963 -5.84133 14.2016 -8.11001 82.6442 44.1986 13.4162 43.7698 3.05097 TIMING: 45142000 CPU: 35656.4, 0.00843395/step Wall: 35656.4, 0.00843395/step, 11.3811 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45142000 1857.3999 10445.4092 6859.1682 83.6708 -67513.1854 -905.5403 0.0000 0.0000 21841.4139 -27331.6637 308.6520 -49173.0775 -27151.9702 310.0685 144.9549 157.4845 309684.2797 26.2403 26.4519 PRESSURE: 45142500 -519.854 -153.449 250.83 -153.449 -255.676 -205.025 250.83 -205.025 -1230.65 GPRESSURE: 45142500 -511.482 -3.69127 105.188 -128.48 -246.298 -194.341 70.9339 -46.8843 -1251.59 PRESSAVG: 45142500 -103.696 -55.3457 63.3173 -55.3457 93.0518 -14.4296 63.3173 -14.4296 24.7134 GPRESSAVG: 45142500 -101.388 -56.0804 62.5012 -52.1609 92.4879 -16.7117 60.6476 -14.6881 23.2052 TIMING: 45142500 CPU: 35660.6, 0.00836718/step Wall: 35660.6, 0.00836718/step, 11.2899 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45142500 1894.9593 10491.8244 6905.2446 80.4641 -67649.3044 -874.5836 0.0000 0.0000 21974.7201 -27176.6755 310.5359 -49151.3957 -27001.3489 311.4024 -668.7262 -669.7901 310422.2416 4.6896 4.7684 LDB: ============= START OF LOAD BALANCING ============== 35664.5 LDB: ============== END OF LOAD BALANCING =============== 35664.5 LDB: =============== DONE WITH MIGRATION ================ 35664.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35664.9 LDB: Largest compute 134 load 0.036586 is 12.3% of average load 0.298597 LDB: Average compute 0.010280 is 3.4% of average load 0.298597 LDB: TIME 35664.9 LOAD: AVG 0.298597 MAX 0.340771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35664.9 LOAD: AVG 0.298597 MAX 0.340771 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35664.9 LOAD: AVG 0.298597 MAX 0.31466 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35664.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35664.9 PRESSURE: 45143000 -71.3989 -190.678 100.362 -190.678 202.482 164.347 100.362 164.347 -156.122 GPRESSURE: 45143000 105.975 -268.526 52.62 -164.061 191.21 44.8312 229.121 74.0882 -275.494 PRESSAVG: 45143000 -81.0253 -34.7531 17.1465 -34.7531 77.0317 -35.1171 17.1465 -35.1171 20.8013 GPRESSAVG: 45143000 -81.4949 -35.7463 17.7612 -35.4074 78.8071 -37.1523 17.0094 -32.6391 21.2038 TIMING: 45143000 CPU: 35664.8, 0.00845187/step Wall: 35664.8, 0.00845187/step, 11.403 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45143000 1905.5612 10362.3872 6935.6421 85.1694 -67896.5754 -535.6261 0.0000 0.0000 21935.5645 -27207.8770 309.9825 -49143.4416 -27030.5817 310.0457 -8.3462 7.2304 309936.9763 5.6026 6.1720 PRESSURE: 45143500 -105.544 463.215 70.115 463.215 298.176 76.8077 70.115 76.8077 37.7904 GPRESSURE: 45143500 -103.518 415.341 193.103 304.995 209.95 60.4165 126.142 156.409 148.175 PRESSAVG: 45143500 14.1898 14.1465 64.701 14.1465 0.321878 -28.1813 64.701 -28.1813 9.25425 GPRESSAVG: 45143500 17.9478 13.4029 65.9164 14.5316 0.57127 -27.3351 63.671 -30.4501 10.1939 TIMING: 45143500 CPU: 35669, 0.00841801/step Wall: 35669, 0.00841801/step, 11.3561 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45143500 1857.0303 10272.9880 6931.9832 92.7367 -67892.4267 -757.3417 0.0000 0.0000 22068.1367 -27426.8935 311.8560 -49495.0301 -27253.4193 310.6396 76.8074 84.8691 310849.5409 7.9220 9.5710 PRESSURE: 45144000 733.426 -443.1 78.7678 -443.1 918.235 155.058 78.7678 155.058 791.916 GPRESSURE: 45144000 723.921 -429.526 50.2642 -394.018 1013.6 16.5055 -80.2419 43.1082 820.445 PRESSAVG: 45144000 -5.79192 -51.1854 22.6251 -51.1854 36.5576 -37.3389 22.6251 -37.3389 -13.6139 GPRESSAVG: 45144000 -6.81745 -52.5298 25.0047 -51.4287 37.094 -35.3903 24.0119 -37.7993 -14.9313 TIMING: 45144000 CPU: 35673.2, 0.00838311/step Wall: 35673.2, 0.00838311/step, 11.3079 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45144000 1856.6854 10138.7203 6902.2583 80.2586 -67821.6700 -462.9643 0.0000 0.0000 21958.5622 -27348.1496 310.3075 -49306.7117 -27175.3190 309.7263 814.5254 852.6565 311107.8780 5.7173 5.1151 LDB: ============= START OF LOAD BALANCING ============== 35678 LDB: ============== END OF LOAD BALANCING =============== 35678 LDB: =============== DONE WITH MIGRATION ================ 35678 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35678.3 LDB: Largest compute 3227 load 0.038315 is 12.9% of average load 0.297151 LDB: Average compute 0.010202 is 3.4% of average load 0.297151 LDB: TIME 35678.3 LOAD: AVG 0.297151 MAX 0.323123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35678.3 LOAD: AVG 0.297151 MAX 0.323123 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35678.3 LOAD: AVG 0.297151 MAX 0.313239 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35678.3 LDB: =============== DONE WITH MIGRATION ================ 35678.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45144500 128.097 110.966 -30.4186 110.966 516.321 186.969 -30.4186 186.969 -408.311 GPRESSURE: 45144500 239.49 144.947 -61.1102 127.908 531.873 49.0905 -4.74076 24.7859 -448.084 PRESSAVG: 45144500 -46.2891 -81.2617 67.0206 -81.2617 44.1121 -30.3301 67.0206 -30.3301 -16.0668 GPRESSAVG: 45144500 -45.5789 -82.0575 66.1884 -78.6038 46.3469 -31.9717 66.4738 -30.6513 -16.1888 TIMING: 45144500 CPU: 35677.4, 0.00844004/step Wall: 35677.4, 0.00844004/step, 11.3835 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45144500 1856.2392 10369.7210 6864.6455 86.2080 -67721.8353 -574.4488 0.0000 0.0000 21933.6876 -27185.7827 309.9560 -49119.4704 -27015.1841 309.7341 78.7023 107.7600 310659.6633 -6.0813 -5.1403 WRITING COORDINATES TO DCD FILE AT STEP 45145000 WRITING COORDINATES TO RESTART FILE AT STEP 45145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45145000 527.736 26.392 -72.6184 26.392 12.0041 39.1346 -72.6184 39.1346 153.982 GPRESSURE: 45145000 557.98 48.4291 116.835 168.13 158.988 84.6828 20.3656 56.3014 56.8914 PRESSAVG: 45145000 29.6599 10.2449 60.0999 10.2449 -18.0218 11.0501 60.0999 11.0501 17.1729 GPRESSAVG: 45145000 30.6523 13.8314 61.6157 11.1544 -15.9238 11.3433 58.8646 9.71161 16.4209 TIMING: 45145000 CPU: 35681.6, 0.00836693/step Wall: 35681.6, 0.00836693/step, 11.2837 hours remaining, 3845.535156 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: 45145000 1843.8469 10360.2172 6895.7285 84.0877 -67740.2342 -794.4329 0.0000 0.0000 21991.2896 -27359.4971 310.7700 -49350.7867 -27190.6643 311.3770 231.2407 257.9533 310362.3621 9.6037 10.3831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45145000 PRESSURE: 45145500 -17.6853 31.5843 5.83483 31.5843 -267.031 90.3203 5.83483 90.3203 -357.027 GPRESSURE: 45145500 168.979 57.177 -176.145 47.6771 -248.488 216.895 36.2481 149.167 -459.839 PRESSAVG: 45145500 25.577 -8.78195 30.4549 -8.78195 -44.5281 -58.2967 30.4549 -58.2967 1.92758 GPRESSAVG: 45145500 25.4008 -10.2303 29.5653 -7.3024 -48.0204 -57.2427 29.8317 -58.139 2.94159 TIMING: 45145500 CPU: 35685.8, 0.00835106/step Wall: 35685.8, 0.00835106/step, 11.2612 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45145500 1802.7289 10333.5746 6869.8900 86.3625 -67580.6875 -731.2456 0.0000 0.0000 21778.0940 -27441.2832 307.7572 -49219.3772 -27269.7768 310.1055 -213.9143 -179.7825 309812.1378 -5.6745 -6.5594 LDB: ============= START OF LOAD BALANCING ============== 35691.4 LDB: ============== END OF LOAD BALANCING =============== 35691.4 LDB: =============== DONE WITH MIGRATION ================ 35691.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35691.7 LDB: Largest compute 144 load 0.039958 is 13.5% of average load 0.297076 LDB: Average compute 0.010199 is 3.4% of average load 0.297076 LDB: TIME 35691.7 LOAD: AVG 0.297076 MAX 0.319884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35691.7 LOAD: AVG 0.297076 MAX 0.319884 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35691.7 LOAD: AVG 0.297076 MAX 0.312999 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35691.7 LDB: =============== DONE WITH MIGRATION ================ 35691.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45146000 -398.176 -206.218 103.345 -206.218 -193.577 77.8476 103.345 77.8476 204.518 GPRESSURE: 45146000 -395.473 -173.454 172.011 -229.353 -252.119 63.1142 -60.6187 238.42 319.199 PRESSAVG: 45146000 55.9581 4.71913 37.487 4.71913 -54.5266 48.0145 37.487 48.0145 -7.75657 GPRESSAVG: 45146000 57.3363 4.51129 39.6258 5.74505 -56.5045 48.7976 37.0765 48.1506 -8.11853 TIMING: 45146000 CPU: 35690, 0.00843631/step Wall: 35690, 0.00843631/step, 11.375 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45146000 1857.4584 10156.0927 6850.3749 94.7888 -67691.6998 -683.6233 0.0000 0.0000 21690.0449 -27726.5635 306.5130 -49416.6084 -27558.6873 308.1081 -129.0783 -109.4645 311135.6559 -2.1084 -2.4289 PRESSURE: 45146500 420.217 -184.881 114.057 -184.881 352.942 210.95 114.057 210.95 149.365 GPRESSURE: 45146500 584.014 -167.04 360.028 -205.285 208.575 527.25 -14.4752 54.6171 177.912 PRESSAVG: 45146500 25.1099 6.65932 -7.73211 6.65932 -70.7122 25.4946 -7.73211 25.4946 21.1789 GPRESSAVG: 45146500 26.4957 6.57878 -7.03126 6.53412 -72.8479 25.8176 -9.69134 25.4979 21.7151 TIMING: 45146500 CPU: 35694.2, 0.00831866/step Wall: 35694.2, 0.00831866/step, 11.2152 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45146500 1879.6935 10266.0557 6855.2612 82.2469 -67866.4368 -564.4885 0.0000 0.0000 21790.3653 -27557.3027 307.9307 -49347.6680 -27384.2126 307.7535 307.5078 323.5001 310191.4545 -8.1411 -8.2124 PRESSURE: 45147000 -565.514 -36.6263 81.9767 -36.6263 -881.522 -51.6928 81.9767 -51.6928 -20.1949 GPRESSURE: 45147000 -672.329 -97.3833 -137.632 -36.8044 -715.151 -40.0669 263.924 -94.905 -56.8092 PRESSAVG: 45147000 -9.34863 -43.0451 19.124 -43.0451 41.2023 4.4812 19.124 4.4812 3.16862 GPRESSAVG: 45147000 -10.5173 -41.4887 18.7427 -44.9142 42.5669 5.00348 18.7379 2.86679 3.61531 TIMING: 45147000 CPU: 35698.3, 0.00831162/step Wall: 35698.3, 0.00831162/step, 11.2045 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45147000 1857.5797 10230.9022 6859.6015 79.1551 -67541.2012 -728.5379 0.0000 0.0000 22015.5870 -27226.9136 311.1134 -49242.5006 -27055.6123 308.9011 -489.0770 -481.4296 311551.3033 11.6741 11.8883 PRESSURE: 45147500 -369.95 -56.3999 113.368 -56.3999 199.177 -3.55405 113.368 -3.55405 -299.911 GPRESSURE: 45147500 -338.791 -162.251 47.743 -132.395 230.76 -126.633 -11.5762 163.11 -266.788 PRESSAVG: 45147500 -10.5049 -23.9558 3.19111 -23.9558 25.0017 -4.8683 3.19111 -4.8683 9.2317 GPRESSAVG: 45147500 -11.7182 -23.6212 5.22095 -21.036 24.6397 -4.75582 1.35154 -6.25744 10.3958 TIMING: 45147500 CPU: 35702.5, 0.00832763/step Wall: 35702.5, 0.00832763/step, 11.225 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45147500 1866.5949 10398.0608 6900.3292 76.6229 -67949.7483 -533.3810 0.0000 0.0000 22052.3921 -27189.1294 311.6335 -49241.5215 -27010.7663 310.4528 -156.8949 -124.9398 310776.5835 7.9095 7.7724 LDB: ============= START OF LOAD BALANCING ============== 35704.7 LDB: ============== END OF LOAD BALANCING =============== 35704.7 LDB: =============== DONE WITH MIGRATION ================ 35704.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35705.1 LDB: Largest compute 754 load 0.038446 is 13.0% of average load 0.296404 LDB: Average compute 0.010187 is 3.4% of average load 0.296404 LDB: TIME 35705.1 LOAD: AVG 0.296404 MAX 0.323788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35705.1 LOAD: AVG 0.296404 MAX 0.323788 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35705.1 LOAD: AVG 0.296404 MAX 0.312402 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35705.1 LDB: =============== DONE WITH MIGRATION ================ 35705.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45148000 35.5778 -14.3116 250.391 -14.3116 147.187 -50.2401 250.391 -50.2401 -401.206 GPRESSURE: 45148000 79.4508 -20.7155 310.405 -13.9247 132.208 13.2588 229.462 7.70618 -334.15 PRESSAVG: 45148000 27.5446 -33.4239 63.146 -33.4239 31.0255 29.9349 63.146 29.9349 -21.3821 GPRESSAVG: 45148000 28.3181 -35.7206 62.2689 -32.9337 32.7373 29.5195 62.5752 28.7444 -23.0303 TIMING: 45148000 CPU: 35706.7, 0.00831886/step Wall: 35706.7, 0.00831886/step, 11.212 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45148000 1871.2435 10241.4020 6909.2387 78.3763 -67676.0531 -662.0521 0.0000 0.0000 22047.8476 -27189.9971 311.5693 -49237.8447 -27008.7627 311.5316 -72.8136 -40.8304 311272.6029 12.3960 12.6751 PRESSURE: 45148500 330.393 99.2943 -394.642 99.2943 12.0761 251.24 -394.642 251.24 -61.0443 GPRESSURE: 45148500 219.063 -121.151 -380.489 122.937 -131.29 144.694 -302.029 71.5324 272.225 PRESSAVG: 45148500 33.8671 -79.1313 43.2776 -79.1313 -15.4998 33.4318 43.2776 33.4318 -14.0778 GPRESSAVG: 45148500 33.2217 -79.7064 42.8024 -79.3367 -15.4338 32.3023 42.9533 34.2146 -13.7718 TIMING: 45148500 CPU: 35710.8, 0.00835526/step Wall: 35710.8, 0.00835526/step, 11.2599 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45148500 1869.5168 10346.3112 6889.4825 94.1930 -67647.1732 -612.7053 0.0000 0.0000 22082.6803 -26977.6948 312.0615 -49060.3750 -26806.9124 311.1117 93.8083 119.9996 311141.9427 1.4298 1.3387 PRESSURE: 45149000 -82.4156 208.487 85.2606 208.487 -715.668 -111.514 85.2606 -111.514 208.023 GPRESSURE: 45149000 -0.0265853 122.777 140.104 221.622 -750.146 -235.775 160.971 -54.9222 148.194 PRESSAVG: 45149000 2.57887 -29.9335 22.4156 -29.9335 -45.9193 -22.8103 22.4156 -22.8103 9.43964 GPRESSAVG: 45149000 3.64918 -30.2884 22.9611 -28.8099 -44.6596 -23.446 20.1342 -23.6866 8.65813 TIMING: 45149000 CPU: 35715, 0.00838494/step Wall: 35715, 0.00838494/step, 11.2987 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45149000 1906.7610 10331.9223 6843.9982 83.1717 -67616.1427 -715.2628 0.0000 0.0000 22048.0392 -27117.5130 311.5720 -49165.5522 -26951.5888 310.5647 -196.6869 -200.6592 311018.8568 -11.3003 -10.7841 LDB: ============= START OF LOAD BALANCING ============== 35718.1 LDB: ============== END OF LOAD BALANCING =============== 35718.1 LDB: =============== DONE WITH MIGRATION ================ 35718.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35718.4 LDB: Largest compute 134 load 0.038811 is 13.0% of average load 0.297749 LDB: Average compute 0.010223 is 3.4% of average load 0.297749 LDB: TIME 35718.4 LOAD: AVG 0.297749 MAX 0.319335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35718.4 LOAD: AVG 0.297749 MAX 0.319335 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35718.4 LOAD: AVG 0.297749 MAX 0.314069 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35718.5 LDB: =============== DONE WITH MIGRATION ================ 35718.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45149500 449.798 -182.121 -359.107 -182.121 475.815 132.837 -359.107 132.837 -491.406 GPRESSURE: 45149500 442.113 35.2485 -172.53 -191.42 482.215 138.049 -334.991 145.702 -409.643 PRESSAVG: 45149500 66.9116 -19.7182 46.1675 -19.7182 -20.0165 41.7012 46.1675 41.7012 39.5154 GPRESSAVG: 45149500 68.6442 -21.135 45.8418 -21.0251 -21.2561 43.8116 46.4682 42.8579 39.3913 TIMING: 45149500 CPU: 35719.3, 0.00846575/step Wall: 35719.3, 0.00846575/step, 11.4064 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45149500 1848.1435 10391.2323 6866.0704 78.8703 -67875.5766 -663.2870 0.0000 0.0000 22115.4558 -27239.0914 312.5247 -49354.5471 -27069.6610 310.8310 144.7355 171.5616 310004.8658 28.8035 28.9265 WRITING COORDINATES TO DCD FILE AT STEP 45150000 WRITING COORDINATES TO RESTART FILE AT STEP 45150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45150000 32.6307 -10.1989 -217.73 -10.1989 110.441 -212.376 -217.73 -212.376 -195.884 GPRESSURE: 45150000 185.107 5.48821 -172.83 61.6989 -49.5403 -97.7876 -250.777 -121.201 -169.495 PRESSAVG: 45150000 -6.89519 -11.978 24.6128 -11.978 -58.8888 -19.4992 24.6128 -19.4992 -16.1025 GPRESSAVG: 45150000 -5.47609 -12.7097 24.3445 -12.3538 -59.9458 -15.9624 26.449 -20.145 -14.8579 TIMING: 45150000 CPU: 35723.4, 0.00837926/step Wall: 35723.4, 0.00837926/step, 11.2887 hours remaining, 3845.535156 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: 45150000 1881.6105 10353.8317 6947.0343 78.2854 -67947.8818 -545.6946 0.0000 0.0000 22013.6222 -27219.1923 311.0856 -49232.8145 -27052.2944 310.8743 -17.6041 -11.3095 310337.5306 -27.2955 -26.7599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45150000 PRESSURE: 45150500 -126.848 -218.545 -325.342 -218.545 -239.504 194.228 -325.342 194.228 309.055 GPRESSURE: 45150500 -247.142 -166.086 -217.955 -62.2979 -124.348 120.634 -183.987 306.533 330.314 PRESSAVG: 45150500 -0.708377 -3.46772 -1.91782 -3.46772 18.1381 16.9405 -1.91782 16.9405 18.8999 GPRESSAVG: 45150500 -2.81989 -4.91607 -1.08483 -3.29331 18.6771 17.754 -2.79828 18.1857 17.228 TIMING: 45150500 CPU: 35727.6, 0.00838313/step Wall: 35727.6, 0.00838313/step, 11.2928 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45150500 1889.9091 10300.1707 6898.5235 82.8548 -67894.2374 -568.8438 0.0000 0.0000 22074.6528 -27216.9703 311.9481 -49291.6231 -27050.4328 309.6479 -19.0989 -13.7254 310494.3399 12.1099 11.0284 LDB: ============= START OF LOAD BALANCING ============== 35731.5 LDB: ============== END OF LOAD BALANCING =============== 35731.5 LDB: =============== DONE WITH MIGRATION ================ 35731.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35731.9 LDB: Largest compute 1910 load 0.038879 is 13.1% of average load 0.296332 LDB: Average compute 0.010195 is 3.4% of average load 0.296332 LDB: TIME 35731.9 LOAD: AVG 0.296332 MAX 0.315506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35731.9 LOAD: AVG 0.296332 MAX 0.315506 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35731.9 LOAD: AVG 0.296332 MAX 0.312454 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35731.9 LDB: =============== DONE WITH MIGRATION ================ 35731.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45151000 -23.0513 -119.877 411.116 -119.877 -837.967 275.35 411.116 275.35 -484.891 GPRESSURE: 45151000 -126.62 -138.929 268.062 -49.2667 -713.281 284.272 189.595 44.5959 -476.537 PRESSAVG: 45151000 0.761906 -56.5563 -39.4111 -56.5563 -65.5641 -3.43152 -39.4111 -3.43152 3.6229 GPRESSAVG: 45151000 0.598319 -52.7081 -39.7173 -59.3381 -66.6173 -4.33097 -38.2462 -1.8726 3.62108 TIMING: 45151000 CPU: 35731.8, 0.00840727/step Wall: 35731.8, 0.00840727/step, 11.3241 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45151000 1839.4252 10339.3599 6890.1618 76.7429 -67675.8817 -600.4123 0.0000 0.0000 21937.6001 -27193.0040 310.0113 -49130.6041 -27024.9561 310.1067 -448.6363 -438.8126 311221.4498 -20.3931 -20.7993 PRESSURE: 45151500 357.789 243.451 -113.25 243.451 98.0617 -394.882 -113.25 -394.882 74.7264 GPRESSURE: 45151500 503.353 300.878 -72.9801 176.469 17.1967 -423.322 69.6519 -256.715 66.6502 PRESSAVG: 45151500 23.1461 -33.4149 -25.0926 -33.4149 -11.4545 -36.0951 -25.0926 -36.0951 -17.0265 GPRESSAVG: 45151500 22.485 -33.3434 -23.6994 -32.3168 -11.1253 -35.8048 -26.559 -37.2004 -17.1419 TIMING: 45151500 CPU: 35736.1, 0.00842785/step Wall: 35736.1, 0.00842785/step, 11.3507 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45151500 1862.8743 10466.6733 6868.4588 84.3580 -67719.2791 -562.8540 0.0000 0.0000 21972.4702 -27027.2984 310.5041 -48999.7686 -26864.9241 310.3843 176.8591 195.7333 311567.1911 -1.7783 -1.9274 PRESSURE: 45152000 738.814 -128.859 -150.702 -128.859 596.521 -171.118 -150.702 -171.118 -254.197 GPRESSURE: 45152000 894.26 -102.276 -163.05 -107.678 505.742 -41.1561 -153.224 -125.816 -243.314 PRESSAVG: 45152000 92.8344 17.0525 22.7611 17.0525 -76.5443 -41.3443 22.7611 -41.3443 -25.4084 GPRESSAVG: 45152000 92.2371 17.2543 23.5114 16.3836 -76.0128 -39.3042 21.9034 -41.9054 -24.8263 TIMING: 45152000 CPU: 35740.2, 0.00839451/step Wall: 35740.2, 0.00839451/step, 11.3046 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45152000 1844.2890 10272.9227 6865.2668 83.5091 -67890.4434 -506.0859 0.0000 0.0000 21790.7849 -27539.7567 307.9366 -49330.5416 -27365.9703 310.3784 360.3791 385.5627 311249.1781 -3.0394 -2.8673 LDB: ============= START OF LOAD BALANCING ============== 35745 LDB: ============== END OF LOAD BALANCING =============== 35745 LDB: =============== DONE WITH MIGRATION ================ 35745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35745.3 LDB: Largest compute 1466 load 0.038357 is 12.9% of average load 0.297883 LDB: Average compute 0.010240 is 3.4% of average load 0.297883 LDB: TIME 35745.3 LOAD: AVG 0.297883 MAX 0.321743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35745.3 LOAD: AVG 0.297883 MAX 0.321743 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35745.3 LOAD: AVG 0.297883 MAX 0.313513 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35745.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35745.4 PRESSURE: 45152500 -142.226 365.894 208.632 365.894 -87.7948 136.93 208.632 136.93 -176.7 GPRESSURE: 45152500 -199.167 445.435 173.75 468.661 -64.6983 327.163 193.915 182.242 -79.5552 PRESSAVG: 45152500 10.662 -12.0558 31.3943 -12.0558 -28.7351 -55.8347 31.3943 -55.8347 -2.83097 GPRESSAVG: 45152500 10.0945 -11.8062 32.3437 -11.0396 -28.1315 -55.445 29.953 -56.1769 -3.30973 TIMING: 45152500 CPU: 35744.5, 0.00843573/step Wall: 35744.5, 0.00843573/step, 11.3589 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45152500 1844.4792 10263.7863 6857.9368 84.6776 -67794.8795 -610.1483 0.0000 0.0000 21827.9602 -27526.1876 308.4619 -49354.1479 -27355.1909 309.8148 -135.5736 -114.4736 311126.6649 -6.9680 -7.1156 PRESSURE: 45153000 -508.173 48.719 169.681 48.719 -379.107 212.78 169.681 212.78 -465.831 GPRESSURE: 45153000 -541.224 78.6798 23.5889 115.538 -197.233 181.693 -49.6945 -63.4917 -466.996 PRESSAVG: 45153000 5.48799 24.5898 -9.66051 24.5898 53.5061 -25.4587 -9.66051 -25.4587 1.91722 GPRESSAVG: 45153000 3.47383 23.2567 -10.8296 27.4752 54.3415 -24.3861 -9.80645 -25.9972 2.36655 TIMING: 45153000 CPU: 35748.7, 0.00842827/step Wall: 35748.7, 0.00842827/step, 11.3477 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45153000 1836.7111 10301.1412 6841.0342 78.3068 -68015.0606 -634.5852 0.0000 0.0000 21781.5123 -27810.9402 307.8055 -49592.4525 -27641.5062 308.4286 -451.0373 -401.8176 309975.9768 20.3038 20.0606 PRESSURE: 45153500 -155.26 -422.702 109.905 -422.702 -234.029 159.914 109.905 159.914 218.546 GPRESSURE: 45153500 -153.557 -318.988 133.49 -259.504 -60.9485 278.175 149.228 170.144 159.011 PRESSAVG: 45153500 40.6918 26.0766 27.0247 26.0766 -0.753599 46.0578 27.0247 46.0578 -1.39328 GPRESSAVG: 45153500 40.796 25.6416 27.3956 24.4846 -3.1129 46.6024 28.3031 45.9037 -1.25035 TIMING: 45153500 CPU: 35752.9, 0.00843514/step Wall: 35752.9, 0.00843513/step, 11.3558 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45153500 1850.8408 10245.6939 6848.3682 81.5598 -67650.6462 -754.2757 0.0000 0.0000 21749.3382 -27629.1210 307.3509 -49378.4592 -27470.0900 307.8949 -56.9146 -18.4981 310951.1644 12.8483 12.1442 LDB: ============= START OF LOAD BALANCING ============== 35758.5 LDB: ============== END OF LOAD BALANCING =============== 35758.5 LDB: =============== DONE WITH MIGRATION ================ 35758.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35758.9 LDB: Largest compute 952 load 0.038626 is 13.0% of average load 0.296681 LDB: Average compute 0.010217 is 3.4% of average load 0.296681 LDB: TIME 35758.9 LOAD: AVG 0.296681 MAX 0.314126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35758.9 LOAD: AVG 0.296681 MAX 0.314126 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35758.9 LOAD: AVG 0.296681 MAX 0.312608 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35758.9 LDB: =============== DONE WITH MIGRATION ================ 35758.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45154000 517.899 88.1093 173.348 88.1093 385.167 -59.0077 173.348 -59.0077 26.4467 GPRESSURE: 45154000 410.126 -201.159 209.668 166.074 366.542 -48.7527 159.764 -106.57 87.6528 PRESSAVG: 45154000 -40.5226 52.2944 -49.2517 52.2944 44.3151 13.6845 -49.2517 13.6845 21.0363 GPRESSAVG: 45154000 -40.5716 50.131 -46.3676 51.3479 42.7828 13.3779 -48.2345 14.4308 18.9454 TIMING: 45154000 CPU: 35757.1, 0.00848266/step Wall: 35757.1, 0.00848266/step, 11.4186 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45154000 1871.6539 10308.7024 6805.0169 88.6005 -67841.2732 -577.4588 0.0000 0.0000 21872.4208 -27472.3375 309.0902 -49344.7583 -27307.9415 308.7202 309.8373 288.1069 311108.3163 8.2763 7.0522 PRESSURE: 45154500 219.913 59.863 236.252 59.863 -173.154 -60.4708 236.252 -60.4708 344.694 GPRESSURE: 45154500 230.069 99.3424 120.834 417.388 -218.796 -80.3543 360.462 -167.896 360.456 PRESSAVG: 45154500 36.5184 8.25496 -73.2526 8.25496 45.0079 -41.9163 -73.2526 -41.9163 14.4275 GPRESSAVG: 45154500 36.5179 10.0051 -73.4462 8.00947 44.3321 -41.7981 -74.4757 -40.3482 15.7389 TIMING: 45154500 CPU: 35761.4, 0.00855756/step Wall: 35761.4, 0.00855756/step, 11.5182 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45154500 1867.7193 10374.3659 6836.9488 78.1908 -67602.5600 -725.2419 0.0000 0.0000 21756.4099 -27414.1671 307.4508 -49170.5771 -27241.0109 309.5100 130.4844 123.9095 311244.8784 31.9846 32.1963 WRITING COORDINATES TO DCD FILE AT STEP 45155000 WRITING COORDINATES TO RESTART FILE AT STEP 45155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45155000 115.31 33.4891 -87.694 33.4891 444.936 -170.856 -87.694 -170.856 -73.4787 GPRESSURE: 45155000 213.955 -73.4544 14.4145 67.9434 315.932 -208.89 -49.6031 -43.1281 30.913 PRESSAVG: 45155000 14.8817 30.0469 -7.95212 30.0469 -4.76405 -7.47558 -7.95212 -7.47558 -30.5136 GPRESSAVG: 45155000 12.5441 28.4011 -8.85389 28.2066 -4.41054 -9.04849 -7.07414 -5.86109 -31.0452 TIMING: 45155000 CPU: 35765.7, 0.00848979/step Wall: 35765.7, 0.00848979/step, 11.4258 hours remaining, 3845.535156 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: 45155000 1855.9774 10360.6004 6824.9759 82.6836 -67854.0359 -705.5413 0.0000 0.0000 22094.3698 -27340.9701 312.2267 -49435.3399 -27162.9054 310.2382 162.2557 186.9332 310438.5339 -6.7986 -7.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45155000 PRESSURE: 45155500 -265.231 28.4615 -436.836 28.4615 372.108 -5.24956 -436.836 -5.24956 257.635 GPRESSURE: 45155500 -202.117 29.8864 -420.506 131.599 405.86 169.281 -502.24 -84.1172 139.066 PRESSAVG: 45155500 -20.7636 26.2873 -13.3405 26.2873 38.6759 -1.69605 -13.3405 -1.69605 -27.3965 GPRESSAVG: 45155500 -20.077 26.6821 -12.2978 27.2446 39.4752 -2.24478 -13.2524 -4.16601 -26.9876 TIMING: 45155500 CPU: 35769.9, 0.00846275/step Wall: 35769.9, 0.00846275/step, 11.3883 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45155500 1865.2130 10328.6831 6823.5415 86.8961 -67515.5447 -856.0223 0.0000 0.0000 22044.6381 -27222.5952 311.5239 -49267.2333 -27053.8612 309.6525 121.5041 114.2698 311326.7367 -3.1614 -2.5298 LDB: ============= START OF LOAD BALANCING ============== 35772.1 LDB: ============== END OF LOAD BALANCING =============== 35772.1 LDB: =============== DONE WITH MIGRATION ================ 35772.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35772.5 LDB: Largest compute 144 load 0.042301 is 14.3% of average load 0.296290 LDB: Average compute 0.010203 is 3.4% of average load 0.296290 LDB: TIME 35772.5 LOAD: AVG 0.29629 MAX 0.324009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35772.5 LOAD: AVG 0.29629 MAX 0.324009 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35772.5 LOAD: AVG 0.29629 MAX 0.312471 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35772.5 LDB: =============== DONE WITH MIGRATION ================ 35772.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45156000 -558.913 -180.65 -166.827 -180.65 -87.4808 126.93 -166.827 126.93 -711.086 GPRESSURE: 45156000 -549.469 -88.6098 -358.264 -113.608 -135.789 14.5342 -37.8661 -26.6174 -644.716 PRESSAVG: 45156000 -60.5523 -2.98699 -29.9458 -2.98699 65.5939 2.62085 -29.9458 2.62085 -3.4456 GPRESSAVG: 45156000 -60.2882 -2.59965 -29.235 -1.56137 65.0835 2.49395 -28.8717 3.47833 -4.64668 TIMING: 45156000 CPU: 35774.1, 0.00842781/step Wall: 35774.1, 0.00842781/step, 11.3401 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45156000 1809.5360 10238.0309 6850.5084 90.5308 -67691.5833 -743.4158 0.0000 0.0000 22048.3778 -27398.0152 311.5768 -49446.3931 -27226.4287 309.6958 -452.4933 -443.3246 310669.3252 0.5320 0.0495 PRESSURE: 45156500 -292.833 159.816 -366.276 159.816 672.108 265.887 -366.276 265.887 111.475 GPRESSURE: 45156500 -20.1555 116.085 -198.728 -21.7384 400.726 265.086 -327.978 114.98 102.041 PRESSAVG: 45156500 32.5549 53.294 -24.1741 53.294 -28.5065 -9.5415 -24.1741 -9.5415 -41.5385 GPRESSAVG: 45156500 35.221 51.9722 -22.2578 52.3499 -27.5881 -7.45873 -21.9366 -9.9392 -42.0939 TIMING: 45156500 CPU: 35778.3, 0.00837256/step Wall: 35778.3, 0.00837256/step, 11.2646 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45156500 1840.3764 10352.8706 6876.6700 83.8046 -67706.8067 -639.3494 0.0000 0.0000 22059.5692 -27132.8653 311.7349 -49192.4345 -26966.5333 310.4255 163.5833 160.8705 311128.8287 -12.4967 -11.4870 PRESSURE: 45157000 -391.206 449.125 81.3274 449.125 258.534 90.407 81.3274 90.407 -31.4606 GPRESSURE: 45157000 -375.732 413.311 -0.00145345 353.791 174.739 13.1446 230.732 73.5862 91.0319 PRESSAVG: 45157000 -58.755 -1.15798 43.6178 -1.15798 109.356 -5.55648 43.6178 -5.55648 22.3112 GPRESSAVG: 45157000 -60.7261 -1.49042 42.6021 -0.322107 108.823 -4.12463 42.7325 -6.36631 22.1847 TIMING: 45157000 CPU: 35782.5, 0.00846835/step Wall: 35782.5, 0.00846835/step, 11.3923 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45157000 1903.6302 10372.7201 6844.8519 92.0622 -67924.5468 -438.5794 0.0000 0.0000 22275.4570 -26874.4046 314.7857 -49149.8616 -26705.0406 311.3108 -54.7110 -36.6537 311097.6937 24.3039 23.4271 LDB: ============= START OF LOAD BALANCING ============== 35785.6 LDB: ============== END OF LOAD BALANCING =============== 35785.6 LDB: =============== DONE WITH MIGRATION ================ 35785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35786 LDB: Largest compute 144 load 0.038446 is 13.0% of average load 0.296385 LDB: Average compute 0.010228 is 3.5% of average load 0.296385 LDB: TIME 35786 LOAD: AVG 0.296385 MAX 0.319901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35786 LOAD: AVG 0.296385 MAX 0.319901 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35786 LOAD: AVG 0.296385 MAX 0.312232 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35786 LDB: =============== DONE WITH MIGRATION ================ 35786 Info: useSync: 1 useProxySync: 0 PRESSURE: 45157500 -469.995 -117.363 -61.4633 -117.363 662.251 -262.981 -61.4633 -262.981 -242.052 GPRESSURE: 45157500 -398.95 43.1726 135.24 -95.3828 634.88 -131.795 95.6348 -212.481 -268.276 PRESSAVG: 45157500 -80.5527 -3.34225 14.6355 -3.34225 1.31342 62.0878 14.6355 62.0878 23.6562 GPRESSAVG: 45157500 -81.2921 -2.6635 14.8509 -1.48436 2.82873 64.1781 15.1453 64.7573 23.4611 TIMING: 45157500 CPU: 35786.8, 0.00844714/step Wall: 35786.8, 0.00844714/step, 11.3626 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45157500 1898.2418 10466.2078 6871.1003 86.9791 -67605.5158 -780.1793 0.0000 0.0000 21968.8360 -27094.3301 310.4527 -49063.1661 -26925.6508 312.1314 -16.5988 -10.7820 309893.0681 -18.5277 -18.3341 PRESSURE: 45158000 216.434 -39.4936 11.5041 -39.4936 -187.719 -134.969 11.5041 -134.969 30.5416 GPRESSURE: 45158000 241.791 -75.7182 -47.1277 -14.1789 -186.747 -26.5317 58.9243 -13.9074 38.119 PRESSAVG: 45158000 -24.2726 30.4811 7.10125 30.4811 25.2171 -17.7986 7.10125 -17.7986 -35.2561 GPRESSAVG: 45158000 -23.1202 27.5319 4.96655 29.8746 25.0366 -18.9668 6.78067 -17.184 -35.8113 TIMING: 45158000 CPU: 35791, 0.00842605/step Wall: 35791, 0.00842605/step, 11.333 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45158000 1783.9326 10399.0966 6883.2790 76.1589 -67566.8196 -860.0905 0.0000 0.0000 22051.0837 -27233.3594 311.6150 -49284.4431 -27056.9740 311.1895 19.7522 31.0542 311483.3196 -11.4372 -11.2983 PRESSURE: 45158500 -139.976 50.137 -331.412 50.137 -100.167 -295.207 -331.412 -295.207 552.915 GPRESSURE: 45158500 -166.644 29.7731 -270.187 82.4218 -101.305 -152.521 -289.224 -267.125 561.684 PRESSAVG: 45158500 -69.1119 40.405 -41.4262 40.405 30.0313 -49.8066 -41.4262 -49.8066 -20.1555 GPRESSAVG: 45158500 -69.1327 40.6272 -40.1621 42.0834 29.3658 -48.4434 -44.9994 -50.8159 -18.7339 TIMING: 45158500 CPU: 35795.2, 0.00840951/step Wall: 35795.2, 0.00840951/step, 11.3096 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45158500 1870.9963 10353.0085 6991.4984 92.7488 -67722.7158 -680.3777 0.0000 0.0000 21876.7733 -27218.0682 309.1517 -49094.8415 -27043.6889 310.0863 104.2577 97.9116 311918.4108 -19.7454 -19.5002 LDB: ============= START OF LOAD BALANCING ============== 35799.1 LDB: ============== END OF LOAD BALANCING =============== 35799.1 LDB: =============== DONE WITH MIGRATION ================ 35799.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35799.4 LDB: Largest compute 3235 load 0.038772 is 13.1% of average load 0.296146 LDB: Average compute 0.010211 is 3.4% of average load 0.296146 LDB: TIME 35799.4 LOAD: AVG 0.296146 MAX 0.3255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35799.4 LOAD: AVG 0.296146 MAX 0.3255 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35799.4 LOAD: AVG 0.296146 MAX 0.312337 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35799.4 LDB: =============== DONE WITH MIGRATION ================ 35799.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45159000 -20.7184 -14.4618 152.034 -14.4618 -430.909 -171.955 152.034 -171.955 -21.0343 GPRESSURE: 45159000 21.6854 91.8007 155.721 18.543 -371.514 -22.9831 216.545 -240.957 -42.8441 PRESSAVG: 45159000 -67.6298 45.8897 -28.1565 45.8897 5.0946 20.1207 -28.1565 20.1207 -15.4748 GPRESSAVG: 45159000 -66.9863 47.0541 -27.4709 44.3882 6.07085 20.4656 -27.3896 18.8143 -16.5567 TIMING: 45159000 CPU: 35799.4, 0.00839153/step Wall: 35799.4, 0.00839153/step, 11.2843 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45159000 1793.1081 10453.0785 6870.9170 101.9099 -67594.4439 -699.5672 0.0000 0.0000 22033.2515 -27041.7461 311.3630 -49074.9977 -26872.4412 309.9344 -157.5539 -130.8910 312759.8328 -26.0033 -25.8241 PRESSURE: 45159500 -435.77 -194.43 362.011 -194.43 346.096 415.923 362.011 415.923 -325.931 GPRESSURE: 45159500 -434.718 -169.782 251.474 -336.819 340.936 426.636 96.4812 396.172 -264.826 PRESSAVG: 45159500 4.33833 10.9811 7.00567 10.9811 23.5889 35.7866 7.00567 35.7866 -7.7094 GPRESSAVG: 45159500 3.66033 11.0649 6.00709 12.3817 24.9043 36.9225 5.20728 33.82 -8.62019 TIMING: 45159500 CPU: 35803.6, 0.00841477/step Wall: 35803.6, 0.00841477/step, 11.3144 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45159500 1899.3782 10391.4512 6875.7494 92.4506 -67731.4528 -692.8219 0.0000 0.0000 21905.0190 -27260.2262 309.5509 -49165.2452 -27091.6646 310.9824 -138.5348 -119.5360 311487.6977 6.7393 6.6481 PRESSURE: 45160000 -195.781 -150.518 207.673 -150.518 -291.438 -103.123 207.673 -103.123 -276.428 GPRESSURE: 45160000 -121.004 -154.354 118.07 -139.829 -270.936 -121.997 332.596 5.84954 -307.464 PRESSAVG: 45160000 -6.45539 15.8476 80.7026 15.8476 1.34051 32.6026 80.7026 32.6026 28.0098 GPRESSAVG: 45160000 -6.41618 16.1161 81.0103 15.1503 2.70212 32.5647 80.1643 34.2495 28.4411 TIMING: 45160000 CPU: 35807.8, 0.00846398/step Wall: 35807.8, 0.00846398/step, 11.3794 hours remaining, 3845.535156 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: 45160000 1865.8246 10402.3764 6920.6006 81.9788 -67646.5074 -837.7182 0.0000 0.0000 21880.7104 -27332.7347 309.2074 -49213.4451 -27154.1760 310.3929 -254.5490 -233.1346 310505.9754 7.6316 8.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45160000 WRITING COORDINATES TO DCD FILE AT STEP 45160000 WRITING COORDINATES TO RESTART FILE AT STEP 45160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 35812.5 LDB: ============== END OF LOAD BALANCING =============== 35812.6 LDB: =============== DONE WITH MIGRATION ================ 35812.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35812.9 LDB: Largest compute 952 load 0.040398 is 13.7% of average load 0.295744 LDB: Average compute 0.010191 is 3.4% of average load 0.295744 LDB: TIME 35812.9 LOAD: AVG 0.295744 MAX 0.31958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35812.9 LOAD: AVG 0.295744 MAX 0.31958 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35812.9 LOAD: AVG 0.295744 MAX 0.311959 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35812.9 LDB: =============== DONE WITH MIGRATION ================ 35812.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45160500 585.292 369.621 63.6839 369.621 -354 439.242 63.6839 439.242 962.452 GPRESSURE: 45160500 504.092 573.955 52.1401 256.643 -99.6879 241.253 54.3681 357.266 810.475 PRESSAVG: 45160500 60.1056 25.4164 24.2238 25.4164 -40.19 40.8724 24.2238 40.8724 -20.0671 GPRESSAVG: 45160500 60.0129 27.5299 25.0486 22.6067 -40.9271 39.851 22.2624 39.1518 -21.1944 TIMING: 45160500 CPU: 35812, 0.00836908/step Wall: 35812, 0.00836908/step, 11.2506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45160500 1837.7902 10217.6117 6905.2933 75.1374 -67836.1788 -491.4792 0.0000 0.0000 21982.6404 -27309.1850 310.6478 -49291.8254 -27143.2884 309.3935 397.9145 404.9599 310528.4414 -0.0505 -0.7029 PRESSURE: 45161000 560.686 12.8881 -11.7638 12.8881 82.396 44.7524 -11.7638 44.7524 274.697 GPRESSURE: 45161000 646.902 164.651 -16.7577 21.4854 170.418 24.8824 1.80666 -45.9134 176.34 PRESSAVG: 45161000 76.1404 -11.1456 96.7581 -11.1456 -70.8049 19.1401 96.7581 19.1401 24.2772 GPRESSAVG: 45161000 73.4777 -9.81611 98.7101 -9.6341 -71.5422 18.4754 97.4098 20.2112 25.0605 TIMING: 45161000 CPU: 35816.2, 0.0083413/step Wall: 35816.2, 0.0083413/step, 11.2121 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45161000 1851.1350 10473.4058 6862.6822 79.4428 -67725.7334 -610.3130 0.0000 0.0000 21930.7517 -27138.6289 309.9145 -49069.3807 -26970.2669 310.9504 305.9266 331.2202 311195.9778 9.8709 8.9987 PRESSURE: 45161500 -35.5375 333.17 -435.408 333.17 183.474 -31.533 -435.408 -31.533 -590.017 GPRESSURE: 45161500 25.6647 460.775 -289.297 268.045 70.6723 38.3265 -561.353 -0.668575 -512.882 PRESSAVG: 45161500 58.2194 42.4021 -16.4741 42.4021 -42.6454 14.228 -16.4741 14.228 -26.1075 GPRESSAVG: 45161500 55.8733 42.4758 -16.9989 43.1557 -41.3024 15.7721 -16.5083 14.3145 -25.8744 TIMING: 45161500 CPU: 35820.3, 0.00835729/step Wall: 35820.3, 0.00835729/step, 11.2324 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45161500 1841.3366 10309.1195 6794.4608 85.1754 -67542.1134 -558.1230 0.0000 0.0000 21949.3474 -27120.7968 310.1773 -49070.1442 -26949.7815 310.6150 -147.3601 -138.8482 311441.4653 -3.5112 -3.7678 LDB: ============= START OF LOAD BALANCING ============== 35825.9 LDB: ============== END OF LOAD BALANCING =============== 35825.9 LDB: =============== DONE WITH MIGRATION ================ 35825.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35826.2 LDB: Largest compute 144 load 0.040531 is 13.7% of average load 0.296269 LDB: Average compute 0.010204 is 3.4% of average load 0.296269 LDB: TIME 35826.3 LOAD: AVG 0.296269 MAX 0.319346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35826.3 LOAD: AVG 0.296269 MAX 0.319346 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35826.3 LOAD: AVG 0.296269 MAX 0.312294 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35826.3 LDB: =============== DONE WITH MIGRATION ================ 35826.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45162000 174.32 272.588 362.143 272.588 -455.31 -232.749 362.143 -232.749 46.9273 GPRESSURE: 45162000 141.142 200.714 241.085 226.89 -376.277 -224.256 232.256 -264.049 24.1313 PRESSAVG: 45162000 18.0276 58.6779 -19.8831 58.6779 16.9334 -80.5311 -19.8831 -80.5311 -19.0278 GPRESSAVG: 45162000 18.7773 59.1499 -20.9762 58.1352 14.2099 -79.8673 -19.5573 -78.7539 -16.5983 TIMING: 45162000 CPU: 35824.5, 0.00838533/step Wall: 35824.5, 0.00838533/step, 11.2689 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45162000 1892.6312 10506.1155 6865.0042 70.0359 -67433.1488 -810.8847 0.0000 0.0000 21966.3844 -26943.8623 310.4181 -48910.2467 -26774.2907 311.1949 -78.0209 -70.3344 311804.3116 5.3111 5.4630 PRESSURE: 45162500 469.499 381.511 -86.6658 381.511 440.18 -60.8739 -86.6658 -60.8739 365.327 GPRESSURE: 45162500 571.788 282.218 -187.431 333.28 377.095 -121.602 -70.8964 47.3654 399.171 PRESSAVG: 45162500 2.1439 6.13166 -76.109 6.13166 -21.4686 -64.7232 -76.109 -64.7232 0.918482 GPRESSAVG: 45162500 4.06305 5.98504 -77.5514 7.74697 -20.9564 -63.2758 -76.4128 -64.4323 2.48028 TIMING: 45162500 CPU: 35828.7, 0.00834067/step Wall: 35828.7, 0.00834067/step, 11.2078 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45162500 1847.9950 10400.2877 6869.1792 91.4829 -67959.5064 -470.5727 0.0000 0.0000 21821.5882 -27399.5461 308.3719 -49221.1343 -27236.2135 310.0194 425.0020 449.3515 310454.1783 -6.1354 -4.8043 PRESSURE: 45163000 1101.92 -89.367 -217.826 -89.367 146.454 -364.783 -217.826 -364.783 151.81 GPRESSURE: 45163000 837.031 93.1884 -91.2424 -114.398 305.406 -383.797 5.00105 -323.247 295.964 PRESSAVG: 45163000 65.3844 19.0558 -14.932 19.0558 -51.6504 -69.9967 -14.932 -69.9967 13.3004 GPRESSAVG: 45163000 64.1568 21.7897 -14.5591 19.4063 -51.9455 -69.1691 -15.3188 -69.1329 13.9194 TIMING: 45163000 CPU: 35832.9, 0.00833758/step Wall: 35832.9, 0.00833758/step, 11.2025 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45163000 1874.6037 10246.3329 6890.5328 78.6511 -68023.1390 -500.7997 0.0000 0.0000 22123.3384 -27310.4798 312.6361 -49433.8182 -27130.7765 310.0119 466.7285 479.4670 310160.0448 9.0115 8.7102 PRESSURE: 45163500 -26.4635 58.8079 -30.8973 58.8079 244.654 -127.478 -30.8973 -127.478 64.6309 GPRESSURE: 45163500 33.4251 161.098 -102.613 -10.9027 335.316 -124.817 -270.921 -191.875 -78.7381 PRESSAVG: 45163500 31.9067 32.1924 54.6443 32.1924 33.5826 14.8259 54.6443 14.8259 -23.288 GPRESSAVG: 45163500 31.8611 31.8556 52.9501 33.8155 31.6599 13.5561 56.0723 17.684 -24.0822 TIMING: 45163500 CPU: 35837, 0.00832519/step Wall: 35837, 0.00832519/step, 11.1847 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45163500 1849.7562 10309.2757 6882.8642 92.0272 -68034.3100 -585.9872 0.0000 0.0000 21925.2659 -27561.1081 309.8370 -49486.3740 -27383.3432 310.4090 94.2739 96.6677 309284.2596 14.0671 13.1463 LDB: ============= START OF LOAD BALANCING ============== 35839.3 LDB: ============== END OF LOAD BALANCING =============== 35839.3 LDB: =============== DONE WITH MIGRATION ================ 35839.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35839.6 LDB: Largest compute 144 load 0.038246 is 12.9% of average load 0.297328 LDB: Average compute 0.010242 is 3.4% of average load 0.297328 LDB: TIME 35839.6 LOAD: AVG 0.297328 MAX 0.31902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35839.6 LOAD: AVG 0.297328 MAX 0.31902 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35839.6 LOAD: AVG 0.297328 MAX 0.313501 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35839.6 LDB: =============== DONE WITH MIGRATION ================ 35839.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45164000 -433.974 -11.0772 -269.751 -11.0772 -284.768 -16.7451 -269.751 -16.7451 278.761 GPRESSURE: 45164000 -541.449 78.1959 -108.75 52.1416 -189.199 115.86 -269.457 68.6637 337.281 PRESSAVG: 45164000 67.8782 60.4883 -3.39272 60.4883 -14.116 28.8716 -3.39272 28.8716 39.1165 GPRESSAVG: 45164000 67.6176 59.4758 -1.97286 60.0592 -11.9032 28.76 -4.46649 28.2744 40.0291 TIMING: 45164000 CPU: 35841.2, 0.00831213/step Wall: 35841.2, 0.00831213/step, 11.166 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45164000 1860.8381 10371.1294 6817.9638 69.1517 -67829.0177 -789.8864 0.0000 0.0000 21873.3967 -27626.4245 309.1040 -49499.8212 -27444.4429 308.8766 -146.6603 -131.1223 310799.1106 30.9596 31.9145 PRESSURE: 45164500 -317.202 -159.482 -148.77 -159.482 -591.86 -141.007 -148.77 -141.007 181.577 GPRESSURE: 45164500 -575.578 -1.24468 -268.087 239.257 -409.276 -105.511 -43.6453 96.9647 254.968 PRESSAVG: 45164500 -70.8765 32.0985 -34.2983 32.0985 -28.2206 -37.3428 -34.2983 -37.3428 6.96838 GPRESSAVG: 45164500 -70.3523 33.0569 -32.711 33.7952 -28.4884 -38.603 -35.7372 -36.6193 5.61342 TIMING: 45164500 CPU: 35845.4, 0.00836111/step Wall: 35845.4, 0.00836111/step, 11.2306 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45164500 1890.7438 10415.1185 6900.6599 73.2698 -67900.6893 -666.2511 0.0000 0.0000 21989.6084 -27297.5399 310.7463 -49287.1483 -27130.0140 309.2081 -242.4953 -243.2953 311551.9692 -30.7096 -31.0758 WRITING COORDINATES TO DCD FILE AT STEP 45165000 WRITING COORDINATES TO RESTART FILE AT STEP 45165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45165000 -157.114 33.0815 30.71 33.0815 -325.049 -101.996 30.71 -101.996 -775.954 GPRESSURE: 45165000 -74.436 224.104 -9.48709 78.8572 -328.336 -5.49992 -17.7429 162.39 -793.722 PRESSAVG: 45165000 44.4063 71.3219 50.4486 71.3219 10.7366 15.5896 50.4486 15.5896 -11.3158 GPRESSAVG: 45165000 45.6106 70.0566 47.9357 69.7995 10.9001 16.1974 51.438 14.5685 -11.3387 TIMING: 45165000 CPU: 35849.6, 0.00839388/step Wall: 35849.6, 0.00839388/step, 11.2734 hours remaining, 3845.535156 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: 45165000 1948.4600 10224.8911 6866.5993 89.0510 -67899.6565 -497.2242 0.0000 0.0000 22091.8475 -27176.0318 312.1911 -49267.8793 -26991.7759 311.6253 -419.3725 -398.8313 310209.9598 14.6090 15.0573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45165000 LDB: ============= START OF LOAD BALANCING ============== 35852.6 LDB: ============== END OF LOAD BALANCING =============== 35852.6 LDB: =============== DONE WITH MIGRATION ================ 35852.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35853 LDB: Largest compute 952 load 0.036335 is 12.3% of average load 0.296133 LDB: Average compute 0.010215 is 3.4% of average load 0.296133 LDB: TIME 35853 LOAD: AVG 0.296133 MAX 0.320959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35853 LOAD: AVG 0.296133 MAX 0.320959 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35853 LOAD: AVG 0.296133 MAX 0.311665 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35853 LDB: =============== DONE WITH MIGRATION ================ 35853 Info: useSync: 1 useProxySync: 0 PRESSURE: 45165500 -205.885 -316.002 -22.9868 -316.002 102.649 -44.1178 -22.9868 -44.1178 392.29 GPRESSURE: 45165500 94.9458 -470.52 -51.6598 -398.934 -100.056 -1.94241 -110.464 -186.036 405.647 PRESSAVG: 45165500 41.3403 64.2647 13.245 64.2647 11.0189 -2.19625 13.245 -2.19625 13.7959 GPRESSAVG: 45165500 42.7058 66.7713 13.8695 63.0474 10.6457 -1.86248 13.2693 -2.62718 12.9923 TIMING: 45165500 CPU: 35853.8, 0.0083895/step Wall: 35853.8, 0.0083895/step, 11.2664 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45165500 1876.7353 10534.3465 6881.8622 75.2061 -67877.9256 -597.8512 0.0000 0.0000 21770.5839 -27337.0427 307.6511 -49107.6267 -27173.2678 310.0517 96.3514 133.5124 309914.4695 22.0517 22.1146 PRESSURE: 45166000 -42.6806 -56.5244 -252.851 -56.5244 -118.467 210.748 -252.851 210.748 -210.847 GPRESSURE: 45166000 114.848 104.923 -173.767 -101.517 -320.442 145.785 -219.957 -54.3834 -145.002 PRESSAVG: 45166000 63.422 27.6872 35.3076 27.6872 -18.7235 51.7325 35.3076 51.7325 28.112 GPRESSAVG: 45166000 61.2286 28.1015 35.178 30.121 -18.1432 51.7259 35.789 51.3029 28.4811 TIMING: 45166000 CPU: 35857.9, 0.00836285/step Wall: 35857.9, 0.00836285/step, 11.2294 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45166000 1814.8307 10414.9580 6888.5119 75.5970 -67796.7800 -739.1919 0.0000 0.0000 22035.3553 -27306.7190 311.3927 -49342.0743 -27141.4395 310.6231 -123.9981 -116.8653 309754.4534 24.2702 23.8555 PRESSURE: 45166500 310.443 304.355 228.809 304.355 -486.783 -118.076 228.809 -118.076 -403.214 GPRESSURE: 45166500 297.687 206.768 301.719 237.739 -267.217 -129.439 100.317 -48.336 -502.724 PRESSAVG: 45166500 52.7957 30.2797 4.3806 30.2797 -58.7404 19.1724 4.3806 19.1724 -6.43808 GPRESSAVG: 45166500 51.7597 29.6326 3.543 28.8584 -59.7778 19.0674 3.5114 20.4492 -5.6751 TIMING: 45166500 CPU: 35862.1, 0.00834889/step Wall: 35862.1, 0.00834888/step, 11.2095 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45166500 1927.4392 10397.3690 6844.0365 80.1201 -67737.4942 -734.5313 0.0000 0.0000 21920.6902 -27302.3705 309.7723 -49223.0607 -27146.5485 310.4457 -193.1847 -157.4178 309899.3072 -4.1276 -4.5644 LDB: ============= START OF LOAD BALANCING ============== 35866 LDB: ============== END OF LOAD BALANCING =============== 35866 LDB: =============== DONE WITH MIGRATION ================ 35866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35866.4 LDB: Largest compute 144 load 0.041248 is 13.9% of average load 0.297212 LDB: Average compute 0.010244 is 3.4% of average load 0.297212 LDB: TIME 35866.4 LOAD: AVG 0.297212 MAX 0.318228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35866.4 LOAD: AVG 0.297212 MAX 0.318228 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35866.4 LOAD: AVG 0.297212 MAX 0.3135 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35866.4 LDB: =============== DONE WITH MIGRATION ================ 35866.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45167000 -672.626 286.758 90.3532 286.758 -516.554 -274.919 90.3532 -274.919 -88.1268 GPRESSURE: 45167000 -438.182 217.941 354.192 169.598 -756.676 -362.394 43.5387 -336.478 -33.4477 PRESSAVG: 45167000 45.8099 63.5214 29.4922 63.5214 -44.1885 49.3305 29.4922 49.3305 -0.685518 GPRESSAVG: 45167000 46.9658 62.4531 28.4931 63.3149 -43.4706 50.3864 29.0707 48.9551 -0.0817287 TIMING: 45167000 CPU: 35866.3, 0.00836875/step Wall: 35866.3, 0.00836876/step, 11.2351 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45167000 1914.6118 10314.3226 6889.7686 85.1083 -67774.8896 -689.6326 0.0000 0.0000 21931.0696 -27329.6414 309.9190 -49260.7109 -27165.4610 309.9319 -425.7689 -409.4353 310525.2244 0.3120 1.1378 PRESSURE: 45167500 -336.547 -561.902 -270.352 -561.902 519.509 -81.7383 -270.352 -81.7383 -218.359 GPRESSURE: 45167500 -330.897 -562.197 -196.613 -503.831 526.69 -104.563 -222.086 -31.5668 -239.99 PRESSAVG: 45167500 -0.386612 52.5888 32.1528 52.5888 64.8537 10.6299 32.1528 10.6299 24.8347 GPRESSAVG: 45167500 -1.91438 51.504 32.1277 54.4108 63.8732 11.9815 31.303 9.6904 24.4436 TIMING: 45167500 CPU: 35870.5, 0.0083527/step Wall: 35870.5, 0.0083527/step, 11.2123 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45167500 1853.0590 10502.8825 6856.9389 87.5551 -67697.9309 -787.9837 0.0000 0.0000 21995.9784 -27189.5007 310.8363 -49185.4791 -27025.7055 310.9595 -11.7994 -14.7326 310666.7897 29.7673 28.8008 PRESSURE: 45168000 -266.544 -164.988 -524.837 -164.988 -167.013 -191.538 -524.837 -191.538 -523.147 GPRESSURE: 45168000 -369.325 11.0603 -422.713 -311.992 -67.6193 -236.488 -321.908 -233.377 -492.678 PRESSAVG: 45168000 1.72873 -52.2562 -26.8867 -52.2562 -8.62684 -47.7037 -26.8867 -47.7037 28.2301 GPRESSAVG: 45168000 2.71534 -52.5178 -26.7114 -55.5271 -9.12383 -48.356 -28.0911 -44.7576 28.6784 TIMING: 45168000 CPU: 35874.6, 0.00830521/step Wall: 35874.6, 0.00830521/step, 11.1474 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45168000 1957.9536 10235.8803 6857.9895 85.8977 -67880.2166 -690.6854 0.0000 0.0000 21828.5241 -27604.6569 308.4699 -49433.1810 -27426.3174 309.0469 -318.9017 -309.8741 311452.4783 7.1107 7.4233 LDB: ============= START OF LOAD BALANCING ============== 35879.4 LDB: ============== END OF LOAD BALANCING =============== 35879.4 LDB: =============== DONE WITH MIGRATION ================ 35879.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35879.7 LDB: Largest compute 144 load 0.040033 is 13.5% of average load 0.296538 LDB: Average compute 0.010205 is 3.4% of average load 0.296538 LDB: TIME 35879.7 LOAD: AVG 0.296538 MAX 0.318465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35879.7 LOAD: AVG 0.296538 MAX 0.318465 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35879.7 LOAD: AVG 0.296538 MAX 0.312677 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35879.7 LDB: =============== DONE WITH MIGRATION ================ 35879.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45168500 6.10493 -111.667 47.1307 -111.667 42.3562 -94.5757 47.1307 -94.5757 244.606 GPRESSURE: 45168500 84.0399 -171.014 6.6628 32.1518 72.9222 -138.998 -55.9187 -136.009 245.064 PRESSAVG: 45168500 14.1561 -21.0915 -15.8108 -21.0915 -29.505 -57.1445 -15.8108 -57.1445 2.60257 GPRESSAVG: 45168500 14.4332 -21.7633 -15.3145 -17.9305 -29.31 -55.9555 -18.721 -59.4134 3.26195 TIMING: 45168500 CPU: 35878.8, 0.00831769/step Wall: 35878.8, 0.00831769/step, 11.163 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45168500 1846.4343 10333.5436 6881.4176 90.3036 -68005.8851 -466.6376 0.0000 0.0000 21933.2665 -27387.5572 309.9501 -49320.8236 -27212.9442 309.7849 97.6889 134.0087 310081.6124 -4.2488 -3.8716 PRESSURE: 45169000 379.875 202.373 311.214 202.373 258.445 249.511 311.214 249.511 806.992 GPRESSURE: 45169000 426.749 130.489 321.517 180.706 167.197 265.433 213.59 321.263 836.664 PRESSAVG: 45169000 -10.3575 -21.4833 25.7257 -21.4833 -24.5236 -65.7142 25.7257 -65.7142 29.7885 GPRESSAVG: 45169000 -10.4904 -21.4286 26.918 -21.7604 -25.3251 -66.0668 28.8665 -66.4685 28.9988 TIMING: 45169000 CPU: 35883, 0.00833815/step Wall: 35883, 0.00833815/step, 11.1893 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45169000 1887.4323 10410.4131 6894.8727 79.6253 -68210.3851 -418.6503 0.0000 0.0000 22120.4919 -27236.2001 312.5958 -49356.6920 -27063.8820 310.3703 481.7706 476.8696 308900.6870 -1.6975 -2.2722 PRESSURE: 45169500 165.491 -316.91 -25.2479 -316.91 361.359 -214.588 -25.2479 -214.588 -372.66 GPRESSURE: 45169500 32.9485 -301.357 -149.828 -57.1053 445.588 -116.173 54.3636 -189.408 -273.712 PRESSAVG: 45169500 71.9369 40.3808 -20.6856 40.3808 -105.972 -39.4653 -20.6856 -39.4653 -24.0011 GPRESSAVG: 45169500 73.6531 39.3521 -21.6629 43.5497 -106.819 -38.5696 -20.4977 -38.566 -22.8507 TIMING: 45169500 CPU: 35887.2, 0.00840282/step Wall: 35887.2, 0.00840282/step, 11.2749 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45169500 1877.2586 10353.7784 6877.2280 78.3719 -67899.6796 -555.1164 0.0000 0.0000 22001.3622 -27266.7968 310.9124 -49268.1591 -27098.3842 310.9251 51.3968 68.2747 309555.7126 -19.3454 -18.6723 LDB: ============= START OF LOAD BALANCING ============== 35892.7 LDB: ============== END OF LOAD BALANCING =============== 35892.7 LDB: =============== DONE WITH MIGRATION ================ 35892.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35893.1 LDB: Largest compute 130 load 0.041778 is 14.1% of average load 0.297053 LDB: Average compute 0.010238 is 3.4% of average load 0.297053 LDB: TIME 35893.1 LOAD: AVG 0.297053 MAX 0.321352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35893.1 LOAD: AVG 0.297053 MAX 0.321352 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35893.1 LOAD: AVG 0.297053 MAX 0.313243 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35893.1 LDB: =============== DONE WITH MIGRATION ================ 35893.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45170000 WRITING COORDINATES TO RESTART FILE AT STEP 45170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45170000 -247.425 242.194 -42.1258 242.194 187.667 -192.124 -42.1258 -192.124 238.062 GPRESSURE: 45170000 -293.202 264.468 -82.7303 155.137 218.808 -124.238 -99.523 -56.4651 225.625 PRESSAVG: 45170000 19.9411 30.967 20.7179 30.967 -12.0231 -59.8832 20.7179 -59.8832 -37.4826 GPRESSAVG: 45170000 19.2841 32.7516 20.5526 29.5899 -12.9208 -59.4991 18.5413 -62.3344 -37.0753 TIMING: 45170000 CPU: 35891.4, 0.00841522/step Wall: 35891.4, 0.00841522/step, 11.2904 hours remaining, 3845.535156 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: 45170000 1859.8216 10281.3775 6903.9904 75.9310 -67996.2427 -647.3956 0.0000 0.0000 21859.7871 -27662.7307 308.9117 -49522.5178 -27490.9770 309.7606 59.4345 50.4106 309856.8485 -9.8549 -10.2373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45170000 PRESSURE: 45170500 599.948 -18.6664 -120.551 -18.6664 -181.275 94.3035 -120.551 94.3035 76.3584 GPRESSURE: 45170500 526.858 143.182 -250.827 -43.2635 59.2428 14.0699 -32.2301 229.487 -52.9107 PRESSAVG: 45170500 92.0334 -15.2309 -67.0724 -15.2309 -99.7024 -1.12477 -67.0724 -1.12477 17.9127 GPRESSAVG: 45170500 93.342 -14.0907 -67.2371 -16.6259 -99.8098 -3.52482 -66.3687 -1.22565 17.2549 TIMING: 45170500 CPU: 35895.5, 0.0083102/step Wall: 35895.5, 0.0083102/step, 11.1484 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45170500 1830.5182 10330.1745 6897.9955 80.3968 -67930.4167 -566.0950 0.0000 0.0000 21919.2224 -27438.2043 309.7516 -49357.4267 -27274.7156 309.2518 165.0105 177.7299 311281.9544 3.4146 3.5957 PRESSURE: 45171000 -657.542 -8.03305 128.642 -8.03305 -145.959 -235.48 128.642 -235.48 -126.729 GPRESSURE: 45171000 -567.156 -126.259 200.216 105.086 -19.1424 -172.716 -41.6916 -261.685 -269.071 PRESSAVG: 45171000 64.2058 -36.324 44.6273 -36.324 -0.454763 2.71401 44.6273 2.71401 -7.44643 GPRESSAVG: 45171000 61.6396 -37.7714 43.6692 -35.4546 0.0104049 2.7302 43.7157 3.10497 -7.22035 TIMING: 45171000 CPU: 35899.7, 0.00835078/step Wall: 35899.7, 0.00835078/step, 11.2016 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45171000 1892.8717 10209.2159 6864.5392 77.5045 -68121.9968 -463.9182 0.0000 0.0000 22182.3794 -27359.4043 313.4704 -49541.7837 -27183.9992 310.4274 -310.0768 -285.1229 312079.0074 18.7682 18.1432 PRESSURE: 45171500 -404.977 85.6248 -106.791 85.6248 -96.4126 -155.249 -106.791 -155.249 163.357 GPRESSURE: 45171500 -373.288 284.92 -153.18 64.2014 -130.909 -67.018 -199.454 -282.402 157.764 PRESSAVG: 45171500 -11.6532 13.9095 -32.1097 13.9095 39.5413 13.5363 -32.1097 13.5363 24.0609 GPRESSAVG: 45171500 -10.6334 12.658 -29.9081 16.8096 36.5077 13.2007 -31.5935 12.9109 24.6393 TIMING: 45171500 CPU: 35903.8, 0.00829958/step Wall: 35903.8, 0.00829958/step, 11.1318 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45171500 1879.9226 10292.3159 6859.4390 83.9469 -68111.9815 -494.8713 0.0000 0.0000 21903.5719 -27587.6564 309.5304 -49491.2283 -27421.9862 309.5405 -112.6776 -115.4775 311503.1688 17.3163 16.8379 LDB: ============= START OF LOAD BALANCING ============== 35906.1 LDB: ============== END OF LOAD BALANCING =============== 35906.1 LDB: =============== DONE WITH MIGRATION ================ 35906.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35906.4 LDB: Largest compute 144 load 0.040196 is 13.6% of average load 0.295929 LDB: Average compute 0.010191 is 3.4% of average load 0.295929 LDB: TIME 35906.4 LOAD: AVG 0.295929 MAX 0.317973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35906.4 LOAD: AVG 0.295929 MAX 0.317973 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35906.4 LOAD: AVG 0.295929 MAX 0.31193 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35906.4 LDB: =============== DONE WITH MIGRATION ================ 35906.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45172000 -44.6135 -261.556 -352.81 -261.556 617.69 49.4155 -352.81 49.4155 280.523 GPRESSURE: 45172000 23.3341 -152.433 -312.318 -294.794 649.767 34.2337 -288.643 -84.8866 239.019 PRESSAVG: 45172000 24.5808 4.28613 -35.1565 4.28613 -57.7315 5.70468 -35.1565 5.70468 -14.8592 GPRESSAVG: 45172000 25.2143 4.47887 -35.8978 4.18608 -54.2163 4.56676 -36.6068 6.43891 -15.5702 TIMING: 45172000 CPU: 35908, 0.00829725/step Wall: 35908, 0.00829725/step, 11.1275 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45172000 1801.9155 10247.7728 6849.1068 83.5551 -67822.9807 -613.4161 0.0000 0.0000 21810.2112 -27643.8355 308.2111 -49454.0467 -27474.1004 309.0960 284.5331 304.0402 311042.0596 -16.0033 -14.8574 PRESSURE: 45172500 -13.5621 -221.19 -47.4204 -221.19 376.064 64.6911 -47.4204 64.6911 38.1507 GPRESSURE: 45172500 206.713 -117.978 -38.5114 -244.912 207.662 177.558 -114.897 5.00896 15.2599 PRESSAVG: 45172500 -1.6223 -1.34941 -41.6057 -1.34941 0.68405 -91.79 -41.6057 -91.79 -7.28243 GPRESSAVG: 45172500 -0.805687 0.608245 -43.4309 0.305716 -0.408819 -90.4232 -39.6936 -93.9301 -7.25153 TIMING: 45172500 CPU: 35912.1, 0.0083009/step Wall: 35912.1, 0.0083009/step, 11.1313 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45172500 1843.9123 10376.2412 6855.0047 91.8900 -67727.4319 -707.7672 0.0000 0.0000 21917.2653 -27350.8855 309.7239 -49268.1508 -27170.6886 309.3662 133.5510 143.2117 310164.7917 -2.7402 -2.8220 PRESSURE: 45173000 142.779 97.9586 72.1847 97.9586 182.639 -244.716 72.1847 -244.716 -76.5951 GPRESSURE: 45173000 168.464 97.548 232.156 97.5263 366.276 -240.825 -53.1764 -202.176 -139.657 PRESSAVG: 45173000 -15.8681 -6.17658 -49.8002 -6.17658 -3.16557 -51.6149 -49.8002 -51.6149 -48.682 GPRESSAVG: 45173000 -16.8981 -6.64986 -50.507 -5.11751 -3.57546 -52.7979 -47.3376 -49.8442 -49.7592 TIMING: 45173000 CPU: 35916.3, 0.00832577/step Wall: 35916.3, 0.00832577/step, 11.1635 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45173000 1896.4153 10400.0132 6856.2197 79.6893 -67671.4043 -644.6704 0.0000 0.0000 21939.6424 -27144.0949 310.0402 -49083.7373 -26976.2907 311.0957 82.9409 131.6942 311195.6464 -22.5719 -23.4109 LDB: ============= START OF LOAD BALANCING ============== 35919.4 LDB: ============== END OF LOAD BALANCING =============== 35919.4 LDB: =============== DONE WITH MIGRATION ================ 35919.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35919.7 LDB: Largest compute 3189 load 0.041292 is 13.9% of average load 0.296339 LDB: Average compute 0.010217 is 3.4% of average load 0.296339 LDB: TIME 35919.7 LOAD: AVG 0.296339 MAX 0.317671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35919.7 LOAD: AVG 0.296339 MAX 0.317671 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35919.7 LOAD: AVG 0.296339 MAX 0.312121 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35919.7 LDB: =============== DONE WITH MIGRATION ================ 35919.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45173500 697.197 -164.56 8.55415 -164.56 303.331 201.914 8.55415 201.914 -280.684 GPRESSURE: 45173500 518.404 -379.583 26.1137 -174.978 377.561 55.2337 -62.2195 287.914 -164.774 PRESSAVG: 45173500 44.4014 24.5339 41.9165 24.5339 -31.0236 -29.4801 41.9165 -29.4801 -48.8689 GPRESSAVG: 45173500 44.6573 25.5995 40.6506 21.3047 -30.8994 -29.1159 43.319 -29.5042 -49.0623 TIMING: 45173500 CPU: 35920.5, 0.00832388/step Wall: 35920.5, 0.00832388/step, 11.1598 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45173500 1861.3897 10372.5026 6922.0721 94.0557 -67816.0320 -564.3362 0.0000 0.0000 22116.5985 -27013.7496 312.5408 -49130.3481 -26834.8395 311.4535 239.9479 243.7302 310967.8004 -11.8304 -11.7681 PRESSURE: 45174000 109.084 28.4332 -89.3212 28.4332 -440.377 -326.197 -89.3212 -326.197 252.658 GPRESSURE: 45174000 67.8817 147.9 -97.8922 -63.8266 -372.284 -227.435 -75.237 -89.0362 298.067 PRESSAVG: 45174000 39.1475 -23.8304 31.3084 -23.8304 -7.74314 32.8829 31.3084 32.8829 6.85271 GPRESSAVG: 45174000 38.8146 -25.0904 32.7758 -23.4142 -4.50508 33.0851 31.207 33.6484 7.61098 TIMING: 45174000 CPU: 35924.6, 0.00833884/step Wall: 35924.6, 0.00833884/step, 11.1787 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45174000 1865.6022 10456.5772 6879.8250 78.2542 -67991.2544 -420.3066 0.0000 0.0000 21890.7029 -27240.5996 309.3486 -49131.3025 -27074.5787 311.1881 -26.2119 -2.1117 312144.7996 12.7524 13.9735 PRESSURE: 45174500 -398.305 -227.075 55.7456 -227.075 -109.883 -133.864 55.7456 -133.864 -210.585 GPRESSURE: 45174500 -354.88 -226.263 57.8592 -366.171 -203.678 -233.2 13.1129 -18.8334 -136.51 PRESSAVG: 45174500 -6.40567 -2.60865 -1.66291 -2.60865 10.0081 -7.61397 -1.66291 -7.61397 -6.89247 GPRESSAVG: 45174500 -4.87718 -1.80703 -2.79318 -2.33673 9.35451 -8.91135 -0.827073 -6.373 -6.71676 TIMING: 45174500 CPU: 35928.8, 0.00836087/step Wall: 35928.8, 0.00836087/step, 11.207 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45174500 1846.7017 10411.8490 6870.3270 77.1319 -67787.7500 -643.9704 0.0000 0.0000 22118.5830 -27107.1278 312.5689 -49225.7108 -26933.2870 310.3451 -239.5908 -231.6892 311550.9345 -1.0967 -0.7465 LDB: ============= START OF LOAD BALANCING ============== 35932.7 LDB: ============== END OF LOAD BALANCING =============== 35932.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35932.7 LDB: ============= START OF LOAD BALANCING ============== 35933.1 LDB: Largest compute 3189 load 0.040644 is 13.7% of average load 0.296515 LDB: Average compute 0.010203 is 3.4% of average load 0.296515 LDB: TIME 35933.1 LOAD: AVG 0.296515 MAX 0.316697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35933.1 LOAD: AVG 0.296515 MAX 0.316697 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35933.1 LOAD: AVG 0.296515 MAX 0.312056 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35933.1 LDB: =============== DONE WITH MIGRATION ================ 35933.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45175000 WRITING COORDINATES TO RESTART FILE AT STEP 45175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45175000 -144.308 2.75408 433.295 2.75408 40.8997 120.211 433.295 120.211 344.824 GPRESSURE: 45175000 31.0571 64.0191 584.647 -314.234 -138.904 21.4313 452.172 171.499 376.332 PRESSAVG: 45175000 18.2237 -56.2013 73.8489 -56.2013 -50.5196 30.613 73.8489 30.613 16.7655 GPRESSAVG: 45175000 18.9461 -54.8785 74.5067 -58.3078 -48.5275 29.1296 74.2714 29.8833 14.879 TIMING: 45175000 CPU: 35933, 0.00841611/step Wall: 35933, 0.00841611/step, 11.2799 hours remaining, 3845.535156 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: 45175000 1842.5321 10328.4252 6832.9851 77.3934 -67592.7638 -641.4781 0.0000 0.0000 21932.9297 -27219.9763 309.9453 -49152.9060 -27050.7028 310.6308 80.4717 89.4950 312101.2446 -5.1768 -4.9008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45175000 PRESSURE: 45175500 -206.641 -227.839 -132.173 -227.839 46.0517 153.843 -132.173 153.843 -183.416 GPRESSURE: 45175500 -136.416 -230.46 4.78144 -216.588 14.5723 179.994 -279.244 -38.3174 -112.23 PRESSAVG: 45175500 33.6667 26.4315 68.0095 26.4315 30.293 55.9946 68.0095 55.9946 -5.39754 GPRESSAVG: 45175500 31.931 27.3657 70.0409 25.6761 30.4369 58.3862 68.6102 54.5678 -5.06912 TIMING: 45175500 CPU: 35937.2, 0.00830875/step Wall: 35937.2, 0.00830875/step, 11.1349 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45175500 1890.9193 10339.5761 6870.4342 78.0105 -67823.3199 -519.9338 0.0000 0.0000 21951.8582 -27212.4553 310.2128 -49164.3136 -27041.0169 310.3225 -114.6687 -78.0247 312354.7726 19.5207 19.0996 PRESSURE: 45176000 -27.2015 115.661 48.3072 115.661 -847.062 -20.7319 48.3072 -20.7319 -669.533 GPRESSURE: 45176000 69.2552 51.0382 -7.08706 90.8986 -956.065 62.6565 -51.0291 -229.658 -596.875 PRESSAVG: 45176000 7.95064 74.0392 -67.6895 74.0392 -26.0665 -12.4116 -67.6895 -12.4116 -12.2829 GPRESSAVG: 45176000 6.93253 73.563 -69.4571 72.7066 -25.3933 -11.4274 -67.0239 -13.4008 -11.3578 TIMING: 45176000 CPU: 35941.4, 0.0083678/step Wall: 35941.4, 0.0083678/step, 11.2129 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45176000 1865.1776 10311.8855 6882.9154 84.5853 -67539.1810 -723.8375 0.0000 0.0000 22066.2874 -27052.1673 311.8298 -49118.4547 -26881.2599 310.7505 -514.5988 -494.5615 311260.3911 -10.1329 -9.9395 LDB: ============= START OF LOAD BALANCING ============== 35946.1 LDB: ============== END OF LOAD BALANCING =============== 35946.1 LDB: =============== DONE WITH MIGRATION ================ 35946.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35946.4 LDB: Largest compute 952 load 0.039135 is 13.3% of average load 0.294842 LDB: Average compute 0.010149 is 3.4% of average load 0.294842 LDB: TIME 35946.4 LOAD: AVG 0.294842 MAX 0.320179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35946.5 LOAD: AVG 0.294842 MAX 0.320179 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35946.5 LOAD: AVG 0.294842 MAX 0.310931 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35946.5 LDB: =============== DONE WITH MIGRATION ================ 35946.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45176500 -105.106 192.038 -18.0336 192.038 177.444 -5.19662 -18.0336 -5.19662 906.73 GPRESSURE: 45176500 -39.4792 164.636 69.2123 65.6118 234.481 57.6489 -173.953 18.4567 818.575 PRESSAVG: 45176500 25.722 27.3255 -54.7141 27.3255 -25.7095 -5.88223 -54.7141 -5.88223 -14.8572 GPRESSAVG: 45176500 25.3523 27.9881 -51.8911 25.063 -26.281 -6.44939 -56.7388 -4.04897 -16.9419 TIMING: 45176500 CPU: 35945.5, 0.00835242/step Wall: 35945.5, 0.00835242/step, 11.1911 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45176500 1862.4489 10353.9669 6840.4997 82.3329 -67843.6653 -444.1925 0.0000 0.0000 21905.0184 -27243.5911 309.5509 -49148.6095 -27085.2286 310.9392 326.3561 337.8589 311828.1110 -4.9482 -5.9569 PRESSURE: 45177000 -635.353 318.465 497.849 318.465 -167.688 -391.075 497.849 -391.075 -261.856 GPRESSURE: 45177000 -626.857 293.949 363.576 303.675 -68.637 -273.13 554.137 -300.653 -326.249 PRESSAVG: 45177000 26.3148 14.855 -65.638 14.855 7.66554 2.78571 -65.638 2.78571 -8.0867 GPRESSAVG: 45177000 24.8099 15.304 -65.2168 16.2294 8.84549 4.26166 -65.6413 -0.612954 -9.87748 TIMING: 45177000 CPU: 35949.7, 0.00829493/step Wall: 35949.7, 0.00829493/step, 11.1129 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45177000 1826.3106 10392.8434 6844.2637 83.5480 -67620.3978 -655.9449 0.0000 0.0000 22095.7442 -27033.6329 312.2461 -49129.3771 -26859.3984 310.9267 -354.9660 -340.5809 311360.8054 8.6312 7.9260 PRESSURE: 45177500 170.861 -360.701 -209.833 -360.701 161.074 -292.722 -209.833 -292.722 434.955 GPRESSURE: 45177500 289.051 -182.313 -231.418 -239.604 199.032 -246.315 -365.88 -214.594 300.68 PRESSAVG: 45177500 47.5637 -62.7368 30.5066 -62.7368 -93.7968 -20.3801 30.5066 -20.3801 23.1647 GPRESSAVG: 45177500 48.8183 -63.3207 30.2071 -63.3213 -95.4899 -20.5165 30.2888 -21.1808 22.9799 TIMING: 45177500 CPU: 35953.8, 0.00830029/step Wall: 35953.8, 0.00830029/step, 11.1189 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45177500 1846.0258 10479.4705 6916.6246 88.8983 -67750.7061 -630.7436 0.0000 0.0000 21881.5627 -27168.8678 309.2194 -49050.4305 -26996.1245 310.5993 255.6298 262.9208 311665.7448 -7.6895 -7.8972 LDB: ============= START OF LOAD BALANCING ============== 35959.4 LDB: ============== END OF LOAD BALANCING =============== 35959.4 LDB: =============== DONE WITH MIGRATION ================ 35959.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35959.7 LDB: Largest compute 952 load 0.043968 is 14.8% of average load 0.296629 LDB: Average compute 0.010213 is 3.4% of average load 0.296629 LDB: TIME 35959.7 LOAD: AVG 0.296629 MAX 0.322162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35959.7 LOAD: AVG 0.296629 MAX 0.322162 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35959.7 LOAD: AVG 0.296629 MAX 0.312267 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35959.7 LDB: =============== DONE WITH MIGRATION ================ 35959.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45178000 155.369 135.526 306.709 135.526 -612.379 -158.784 306.709 -158.784 121.412 GPRESSURE: 45178000 40.9749 -1.44021 318.326 253.565 -348.028 -116.801 175.675 -132.762 3.80829 PRESSAVG: 45178000 49.2384 -45.193 -17.0198 -45.193 -20.5928 26.7658 -17.0198 26.7658 30.1768 GPRESSAVG: 45178000 47.4314 -44.0253 -18.2653 -45.7815 -21.3544 24.4774 -16.316 28.2626 30.2189 TIMING: 45178000 CPU: 35958, 0.00832948/step Wall: 35958, 0.00832948/step, 11.1569 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45178000 1889.4472 10415.4417 6864.7562 79.5486 -67769.5671 -506.5994 0.0000 0.0000 21848.3197 -27178.6532 308.7496 -49026.9729 -27008.5185 311.0652 -111.8657 -101.0815 310808.3698 19.6075 18.7653 PRESSURE: 45178500 124.436 -21.0757 261.51 -21.0757 64.0509 -472.126 261.51 -472.126 -42.6739 GPRESSURE: 45178500 146.735 24.53 206.235 -116.448 89.0133 -409.75 128.103 -453.156 -27.2744 PRESSAVG: 45178500 59.4369 -38.9965 28.5113 -38.9965 -49.2201 -17.4621 28.5113 -17.4621 -22.6983 GPRESSAVG: 45178500 59.4964 -38.4611 29.1558 -39.8324 -48.2324 -16.459 27.6314 -16.1502 -22.7501 TIMING: 45178500 CPU: 35962.2, 0.00830252/step Wall: 35962.2, 0.00830252/step, 11.1196 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45178500 1924.6798 10398.1024 6916.5494 84.6640 -67862.3100 -609.2127 0.0000 0.0000 21981.1981 -27166.3290 310.6274 -49147.5271 -26989.1762 311.2005 48.6044 69.4912 310315.0902 -4.1605 -3.8287 PRESSURE: 45179000 -443.292 -138.198 -216.437 -138.198 -144.267 272.96 -216.437 272.96 14.3458 GPRESSURE: 45179000 -379.707 -287.311 -266.66 -129.414 -215.493 387.679 -60.006 155.472 42.318 PRESSAVG: 45179000 32.8505 -16.5672 -18.4683 -16.5672 -19.356 -33.0173 -18.4683 -33.0173 44.0204 GPRESSAVG: 45179000 33.174 -16.7783 -15.8935 -17.4148 -19.4543 -30.4309 -17.7206 -33.6741 43.2563 TIMING: 45179000 CPU: 35966.3, 0.00837337/step Wall: 35966.3, 0.00837337/step, 11.2133 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45179000 1848.4919 10466.0175 6913.9834 92.5729 -67780.6905 -699.7031 0.0000 0.0000 21883.1325 -27276.1953 309.2416 -49159.3279 -27102.5941 311.2436 -191.0711 -184.2940 311004.6229 19.1716 18.9920 PRESSURE: 45179500 -331.296 183.919 -413.863 183.919 102.682 -330.583 -413.863 -330.583 -564.821 GPRESSURE: 45179500 -193.943 364.189 -297.855 138.161 13.9679 -323.397 -292.362 -264.54 -591.899 PRESSAVG: 45179500 4.46 12.1743 10.7159 12.1743 -42.482 -11.6471 10.7159 -11.6471 -9.61875 GPRESSAVG: 45179500 5.3882 13.2019 12.0839 13.5429 -43.5838 -11.6425 11.1679 -13.154 -8.71373 TIMING: 45179500 CPU: 35970.5, 0.00835271/step Wall: 35970.5, 0.00835272/step, 11.1845 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45179500 1873.7362 10474.3158 6945.0385 87.7625 -67566.4697 -783.6188 0.0000 0.0000 22051.6507 -26917.5847 311.6230 -48969.2355 -26739.9730 311.0551 -264.4785 -257.2914 311772.9157 -15.8802 -15.6365 LDB: ============= START OF LOAD BALANCING ============== 35972.8 LDB: ============== END OF LOAD BALANCING =============== 35972.8 LDB: =============== DONE WITH MIGRATION ================ 35972.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35973.1 LDB: Largest compute 952 load 0.042322 is 14.3% of average load 0.296913 LDB: Average compute 0.010218 is 3.4% of average load 0.296913 LDB: TIME 35973.1 LOAD: AVG 0.296913 MAX 0.318731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35973.1 LOAD: AVG 0.296913 MAX 0.318731 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35973.1 LOAD: AVG 0.296913 MAX 0.31286 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35973.1 LDB: =============== DONE WITH MIGRATION ================ 35973.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45180000 WRITING COORDINATES TO RESTART FILE AT STEP 45180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45180000 -175.525 -494.536 -95.476 -494.536 -464.959 96.1364 -95.476 96.1364 920.237 GPRESSURE: 45180000 -107.361 -450.12 36.7388 -268.595 -415.725 345.462 -307.561 61.5695 865.904 PRESSAVG: 45180000 79.1412 -33.5069 -30.3195 -33.5069 -76.5142 -40.498 -30.3195 -40.498 -21.8608 GPRESSAVG: 45180000 78.2906 -31.3428 -30.7864 -35.8801 -75.8521 -40.4958 -29.6575 -42.3525 -21.8622 TIMING: 45180000 CPU: 35974.7, 0.0083893/step Wall: 35974.7, 0.0083893/step, 11.2323 hours remaining, 3845.535156 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: 45180000 1875.1408 10381.2792 6898.8368 82.8755 -67737.4833 -713.7251 0.0000 0.0000 22048.3732 -27164.7028 311.5767 -49213.0760 -27001.7312 312.0663 93.2511 114.2725 310542.3092 -6.4113 -6.4746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45180000 PRESSURE: 45180500 85.4107 -290.775 -422.472 -290.775 -194.464 -391.494 -422.472 -391.494 -776.438 GPRESSURE: 45180500 -55.2917 -221.24 -508.957 -168.986 76.9746 -386.812 -352.332 -286.039 -825.859 PRESSAVG: 45180500 26.4627 -108.259 -64.1058 -108.259 -9.81164 -36.4582 -64.1058 -36.4582 -7.37035 GPRESSAVG: 45180500 26.075 -107.319 -64.2467 -107.091 -11.4962 -37.7035 -62.2221 -35.594 -7.3464 TIMING: 45180500 CPU: 35978.9, 0.00834098/step Wall: 35978.9, 0.00834098/step, 11.1665 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45180500 1864.6710 10284.9056 6863.0072 97.3652 -68026.0043 -475.7539 0.0000 0.0000 21685.7077 -27706.1014 306.4517 -49391.8091 -27530.6108 309.1197 -295.1638 -268.0587 310800.7191 3.0936 2.4108 PRESSURE: 45181000 -208.615 0.599359 81.2347 0.599359 -246.058 213.174 81.2347 213.174 -81.1636 GPRESSURE: 45181000 72.0977 -33.5415 258.4 15.8831 -178.38 49.3261 -38.6133 217.167 -292.378 PRESSAVG: 45181000 67.3742 -43.5687 -43.8416 -43.5687 -31.2812 -17.9396 -43.8416 -17.9396 4.15123 GPRESSAVG: 45181000 67.0782 -44.2509 -43.6988 -42.7352 -28.9254 -19.5688 -44.4281 -18.3218 2.82185 TIMING: 45181000 CPU: 35983, 0.00831917/step Wall: 35983, 0.00831917/step, 11.1361 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45181000 1892.5554 10426.0203 6875.9326 82.0414 -67761.0700 -717.0921 0.0000 0.0000 21730.1779 -27471.4343 307.0801 -49201.6122 -27297.3884 309.0828 -178.6124 -132.8865 310619.5737 13.4148 13.6582 LDB: ============= START OF LOAD BALANCING ============== 35986.1 LDB: ============== END OF LOAD BALANCING =============== 35986.1 LDB: =============== DONE WITH MIGRATION ================ 35986.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35986.5 LDB: Largest compute 952 load 0.040178 is 13.5% of average load 0.297204 LDB: Average compute 0.010233 is 3.4% of average load 0.297204 LDB: TIME 35986.5 LOAD: AVG 0.297204 MAX 0.316243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35986.5 LOAD: AVG 0.297204 MAX 0.316243 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35986.5 LOAD: AVG 0.297204 MAX 0.312746 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35986.5 LDB: =============== DONE WITH MIGRATION ================ 35986.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45181500 308.599 137.878 141.943 137.878 -24.0335 -258.037 141.943 -258.037 528.782 GPRESSURE: 45181500 265.472 -39.1688 232.249 64.4325 37.6013 -231.36 -53.0222 -272.765 572.406 PRESSAVG: 45181500 38.4633 -55.9427 -22.2049 -55.9427 19.3092 -19.0457 -22.2049 -19.0457 -4.68788 GPRESSAVG: 45181500 38.3451 -58.132 -21.4225 -57.6032 18.026 -23.0146 -20.2036 -19.8915 -3.57635 TIMING: 45181500 CPU: 35987.3, 0.0084271/step Wall: 35987.3, 0.00842709/step, 11.2794 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45181500 1858.8168 10429.2334 6867.7214 88.8698 -67686.8951 -566.2123 0.0000 0.0000 21878.5153 -27129.9507 309.1763 -49008.4661 -26960.8355 310.2909 271.1156 291.8264 309711.4921 17.6949 17.5982 PRESSURE: 45182000 343.996 378.774 204.554 378.774 -590.705 -134.981 204.554 -134.981 -493.823 GPRESSURE: 45182000 226.252 330.155 257.973 160.228 -475.623 -9.86406 157.79 -381.709 -411.959 PRESSAVG: 45182000 -15.0693 19.4563 6.35823 19.4563 17.3455 -56.4104 6.35823 -56.4104 -9.65559 GPRESSAVG: 45182000 -15.7682 20.4351 4.79365 21.4253 18.1735 -53.6104 7.00225 -56.8454 -11.0021 TIMING: 45182000 CPU: 35991.4, 0.00836951/step Wall: 35991.4, 0.00836951/step, 11.2012 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45182000 1856.8599 10446.1368 6879.4867 100.2234 -67554.8341 -791.3049 0.0000 0.0000 21990.4393 -27072.9929 310.7580 -49063.4322 -26912.1171 312.1359 -246.8439 -220.4435 310757.3009 -2.4598 -2.8656 PRESSURE: 45182500 856.624 227.978 171.644 227.978 -466.768 51.9139 171.644 51.9139 135.451 GPRESSURE: 45182500 715.527 231.003 150.399 242.789 -323.805 81.4435 294.559 190.189 211.209 PRESSAVG: 45182500 49.5051 20.9616 21.2998 20.9616 -29.5799 10.4634 21.2998 10.4634 29.1289 GPRESSAVG: 45182500 49.7529 20.8744 21.6017 23.0353 -31.4049 12.3556 20.6788 11.0941 29.7635 TIMING: 45182500 CPU: 35995.6, 0.00833286/step Wall: 35995.6, 0.00833286/step, 11.151 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45182500 1861.3425 10315.0715 6828.2082 87.0302 -67700.9157 -746.6829 0.0000 0.0000 22014.6934 -27341.2528 311.1007 -49355.9462 -27169.7109 309.7971 175.1024 200.9774 310525.9471 16.3514 16.0372 LDB: ============= START OF LOAD BALANCING ============== 35999.5 LDB: ============== END OF LOAD BALANCING =============== 35999.5 LDB: =============== DONE WITH MIGRATION ================ 35999.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35999.9 LDB: Largest compute 134 load 0.039845 is 13.4% of average load 0.297487 LDB: Average compute 0.010264 is 3.5% of average load 0.297487 LDB: TIME 35999.9 LOAD: AVG 0.297487 MAX 0.321568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 35999.9 LOAD: AVG 0.297487 MAX 0.321568 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 35999.9 LOAD: AVG 0.297487 MAX 0.313412 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 35999.9 LDB: =============== DONE WITH MIGRATION ================ 35999.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45183000 419.927 50.7962 268.856 50.7962 578.112 -153.72 268.856 -153.72 31.4393 GPRESSURE: 45183000 431.261 28.0039 381.681 63.1055 643.565 -34.4671 319.037 -211.391 12.5498 PRESSAVG: 45183000 67.4913 20.7083 21.7898 20.7083 -42.2695 -12.7878 21.7898 -12.7878 -0.39102 GPRESSAVG: 45183000 67.1996 20.3937 21.2966 20.226 -43.1218 -12.3858 22.9737 -14.8126 -1.27416 TIMING: 45183000 CPU: 35999.8, 0.00837096/step Wall: 35999.8, 0.00837096/step, 11.2008 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45183000 1885.2129 10245.7426 6980.3388 85.2500 -67908.4190 -444.6789 0.0000 0.0000 21811.1265 -27345.4271 308.2240 -49156.5536 -27173.3233 310.1160 343.1594 362.4586 309972.4853 8.2769 7.6012 PRESSURE: 45183500 -70.6376 -24.6492 272.405 -24.6492 -737.581 243.511 272.405 243.511 -3.9109 GPRESSURE: 45183500 -209.268 162.334 247.56 -99.0848 -663.118 -26.6605 272.914 -25.244 80.6878 PRESSAVG: 45183500 10.7864 72.3954 9.59772 72.3954 -87.6015 -10.665 9.59772 -10.665 4.42824 GPRESSAVG: 45183500 9.55635 72.4742 9.77747 69.6323 -87.1431 -12.3458 10.8305 -12.7035 3.97859 TIMING: 45183500 CPU: 36004, 0.00834558/step Wall: 36004, 0.00834558/step, 11.1657 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45183500 1819.5909 10362.2569 6900.5100 72.7578 -67577.6364 -679.1102 0.0000 0.0000 21971.4349 -27130.1960 310.4894 -49101.6309 -26967.3661 310.1834 -270.7098 -263.8996 311768.6374 -24.1290 -24.5361 PRESSURE: 45184000 -95.3107 107.459 -338.532 107.459 -68.8752 320.372 -338.532 320.372 -195.769 GPRESSURE: 45184000 12.4275 180.412 -241.523 -48.9644 40.9944 302.307 -410.248 354.086 -292.93 PRESSAVG: 45184000 -16.7878 70.2786 -17.8453 70.2786 -5.88884 29.8894 -17.8453 29.8894 24.3589 GPRESSAVG: 45184000 -14.8978 70.247 -18.3518 68.1243 -6.38724 30.4908 -18.6033 31.7424 22.7984 TIMING: 45184000 CPU: 36008.1, 0.00835563/step Wall: 36008.1, 0.00835563/step, 11.178 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45184000 1869.1451 10294.3718 6931.9018 91.3948 -67401.4255 -859.7087 0.0000 0.0000 22067.3801 -27006.9406 311.8453 -49074.3207 -26833.2852 311.6576 -119.9851 -79.8361 310019.7206 0.5608 0.5044 LDB: ============= START OF LOAD BALANCING ============== 36012.9 LDB: ============== END OF LOAD BALANCING =============== 36012.9 LDB: =============== DONE WITH MIGRATION ================ 36012.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36013.2 LDB: Largest compute 952 load 0.041183 is 13.8% of average load 0.297492 LDB: Average compute 0.010250 is 3.4% of average load 0.297492 LDB: TIME 36013.2 LOAD: AVG 0.297492 MAX 0.317513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36013.2 LOAD: AVG 0.297492 MAX 0.317513 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36013.2 LOAD: AVG 0.297492 MAX 0.313367 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36013.2 LDB: =============== DONE WITH MIGRATION ================ 36013.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45184500 1124.34 -111.795 358.787 -111.795 -67.2127 -70.4123 358.787 -70.4123 -194.688 GPRESSURE: 45184500 1011.15 -55.9887 280.896 -293.977 -43.0558 -17.0542 135.201 -259.508 -146.675 PRESSAVG: 45184500 -53.7043 5.17923 -29.5428 5.17923 59.4674 76.3269 -29.5428 76.3269 8.38168 GPRESSAVG: 45184500 -55.2256 5.46174 -28.1738 4.32615 60.2677 77.9988 -32.3164 71.7729 8.08082 TIMING: 45184500 CPU: 36012.3, 0.00839039/step Wall: 36012.3, 0.00839038/step, 11.2233 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45184500 1839.3907 10371.4025 6868.4651 86.1453 -67636.1314 -675.0822 0.0000 0.0000 21915.1490 -27230.6610 309.6940 -49145.8100 -27060.7113 311.2316 287.4796 273.8071 309636.5328 4.7149 4.3743 WRITING COORDINATES TO DCD FILE AT STEP 45185000 WRITING COORDINATES TO RESTART FILE AT STEP 45185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45185000 -191.238 84.3743 119.152 84.3743 -109.144 240.365 119.152 240.365 -491.362 GPRESSURE: 45185000 -266.267 228.406 -102.989 42.6847 -24.6259 324.899 -82.9539 335.591 -437.788 PRESSAVG: 45185000 36.7913 6.86909 26.2599 6.86909 -9.39931 61.8784 26.2599 61.8784 -18.0931 GPRESSAVG: 45185000 35.8582 5.91676 27.8095 9.91515 -9.32016 61.4808 24.384 62.172 -18.4788 TIMING: 45185000 CPU: 36016.5, 0.0083924/step Wall: 36016.5, 0.00839241/step, 11.2248 hours remaining, 3845.535156 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: 45185000 1965.5648 10313.8289 6898.7672 88.9178 -67874.0283 -730.7866 0.0000 0.0000 21802.5698 -27535.1664 308.1031 -49337.7362 -27354.2452 309.7785 -263.9144 -242.8937 310239.8345 3.0996 2.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45185000 PRESSURE: 45185500 469.591 182.142 -221.073 182.142 -348.253 83.0815 -221.073 83.0815 487.122 GPRESSURE: 45185500 587.996 -33.5957 -14.4503 145.819 -262.449 45.905 -140.883 -117.024 323.228 PRESSAVG: 45185500 -2.15951 7.30573 35.5979 7.30573 -59.9657 11.805 35.5979 11.805 29.1834 GPRESSAVG: 45185500 -0.0407946 4.8288 34.1712 4.04677 -61.6753 8.57958 37.9447 15.8944 28.49 TIMING: 45185500 CPU: 36020.7, 0.00834292/step Wall: 36020.7, 0.00834292/step, 11.1575 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45185500 1845.5571 10361.4730 6957.4951 88.0816 -68047.1636 -470.0700 0.0000 0.0000 21769.2848 -27495.3420 307.6328 -49264.6268 -27323.5478 308.5935 202.8198 216.2580 310639.5383 -10.9806 -11.0754 LDB: ============= START OF LOAD BALANCING ============== 36026.3 LDB: ============== END OF LOAD BALANCING =============== 36026.3 LDB: =============== DONE WITH MIGRATION ================ 36026.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36026.6 LDB: Largest compute 952 load 0.038210 is 12.9% of average load 0.296311 LDB: Average compute 0.010198 is 3.4% of average load 0.296311 LDB: TIME 36026.6 LOAD: AVG 0.296311 MAX 0.31649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36026.6 LOAD: AVG 0.296311 MAX 0.31649 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36026.6 LOAD: AVG 0.296311 MAX 0.311728 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36026.6 LDB: =============== DONE WITH MIGRATION ================ 36026.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45186000 -43.0942 220.084 135.073 220.084 -152.289 -149.725 135.073 -149.725 235.555 GPRESSURE: 45186000 110.363 398.424 325.212 76.5084 -142.079 -28.9879 15.007 -139.599 136.792 PRESSAVG: 45186000 -16.799 -17.4635 64.3632 -17.4635 6.90413 23.4214 64.3632 23.4214 -16.0545 GPRESSAVG: 45186000 -17.9699 -15.9603 66.8142 -18.6363 6.30168 25.9467 59.902 22.4528 -14.7712 TIMING: 45186000 CPU: 36024.9, 0.00830823/step Wall: 36024.9, 0.00830823/step, 11.11 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45186000 1908.9853 10340.8052 6894.8727 84.3181 -67718.5014 -539.5684 0.0000 0.0000 22066.5945 -26962.4939 311.8342 -49029.0884 -26789.4335 310.4676 13.3907 35.0251 311676.7086 -8.6498 -8.8131 PRESSURE: 45186500 638.235 213.817 289.723 213.817 680.279 -212.833 289.723 -212.833 284.464 GPRESSURE: 45186500 677.083 -113.487 346.92 195.385 705.506 58.6338 244.596 -311.245 340.163 PRESSAVG: 45186500 -4.57973 -31.0959 22.4211 -31.0959 -6.45454 -51.5654 22.4211 -51.5654 2.15077 GPRESSAVG: 45186500 -3.62262 -32.7802 20.5856 -31.4641 -5.77606 -51.0896 21.9509 -53.692 3.12144 TIMING: 45186500 CPU: 36029, 0.00828823/step Wall: 36029, 0.00828823/step, 11.0821 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45186500 1842.8558 10372.6236 6845.7047 76.9634 -67746.3172 -510.6838 0.0000 0.0000 21915.9088 -27202.9449 309.7048 -49118.8536 -27035.7496 311.6009 534.3261 574.2508 310820.6348 -2.9612 -2.0924 PRESSURE: 45187000 211.495 95.7193 411.22 95.7193 709.121 -203.545 411.22 -203.545 249.697 GPRESSURE: 45187000 153.864 78.068 393.205 124.164 734.072 -226.576 386.748 -129.766 309.162 PRESSAVG: 45187000 21.7506 -24.705 36.5049 -24.705 22.7485 23.9902 36.5049 23.9902 27.8019 GPRESSAVG: 45187000 21.7929 -26.1077 37.3107 -26.2987 23.0353 25.4747 37.5637 25.23 27.5165 TIMING: 45187000 CPU: 36033.1, 0.00826371/step Wall: 36033.1, 0.00826371/step, 11.0481 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45187000 1816.1754 10353.7890 6876.0358 81.4439 -67890.1194 -535.5505 0.0000 0.0000 22066.4731 -27231.7527 311.8325 -49298.2258 -27060.8457 310.2122 390.1043 399.0325 310510.8802 24.1003 24.1149 PRESSURE: 45187500 -381.27 -109.456 -65.7671 -109.456 372.864 -104.819 -65.7671 -104.819 633.489 GPRESSURE: 45187500 -252.55 -18.4923 -65.9775 -72.7936 322.599 43.5165 49.8267 -104.237 587.995 PRESSAVG: 45187500 18.9569 -26.0901 38.1432 -26.0901 24.2405 -17.6326 38.1432 -17.6326 -13.8915 GPRESSAVG: 45187500 19.2587 -26.5548 37.9411 -26.4028 25.859 -19.557 36.8838 -17.5913 -13.6017 TIMING: 45187500 CPU: 36037.3, 0.00830209/step Wall: 36037.3, 0.00830209/step, 11.0983 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45187500 1890.2149 10332.0869 6864.6333 79.2589 -68038.2225 -464.2761 0.0000 0.0000 21888.8046 -27447.5000 309.3218 -49336.3046 -27284.8086 308.8503 208.3609 219.3481 309982.3711 9.7686 10.5053 LDB: ============= START OF LOAD BALANCING ============== 36039.5 LDB: ============== END OF LOAD BALANCING =============== 36039.5 LDB: =============== DONE WITH MIGRATION ================ 36039.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36039.9 LDB: Largest compute 952 load 0.038355 is 12.9% of average load 0.298160 LDB: Average compute 0.010223 is 3.4% of average load 0.298160 LDB: TIME 36039.9 LOAD: AVG 0.29816 MAX 0.320275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36039.9 LOAD: AVG 0.29816 MAX 0.320275 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36039.9 LOAD: AVG 0.29816 MAX 0.314508 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36039.9 LDB: =============== DONE WITH MIGRATION ================ 36039.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45188000 -261.972 178.741 -341.459 178.741 -262.435 77.2879 -341.459 77.2879 211.997 GPRESSURE: 45188000 -138.049 -20.6289 -172.807 262.241 -111.141 182.393 -301.691 108.132 63.7776 PRESSAVG: 45188000 -19.1316 -31.3196 -9.27135 -31.3196 -5.59624 28.1038 -9.27135 28.1038 -10.311 GPRESSAVG: 45188000 -18.7403 -32.5608 -9.70808 -32.3084 -3.2748 28.104 -6.15394 26.6694 -12.0429 TIMING: 45188000 CPU: 36041.5, 0.00833545/step Wall: 36041.5, 0.00833545/step, 11.1417 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45188000 1877.0564 10309.6377 6826.9314 91.2344 -67424.9045 -721.6320 0.0000 0.0000 21980.6666 -27061.0099 310.6199 -49041.6765 -26877.7249 310.6599 -104.1363 -61.8040 310756.3943 -11.6796 -11.3526 PRESSURE: 45188500 39.61 -171.669 -318.113 -171.669 -38.8099 51.232 -318.113 51.232 -153.5 GPRESSURE: 45188500 87.6132 -36.8205 -406.783 -128.923 -51.2065 34.3052 28.0942 -117.173 -43.0136 PRESSAVG: 45188500 -75.4813 -28.3975 -34.8618 -28.3975 -9.1313 69.8415 -34.8618 69.8415 9.30844 GPRESSAVG: 45188500 -74.3348 -25.7389 -35.8558 -28.1637 -10.6851 69.1149 -35.6347 68.1598 9.42613 TIMING: 45188500 CPU: 36045.6, 0.00832837/step Wall: 36045.6, 0.00832837/step, 11.1311 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45188500 1926.6611 10245.4430 6868.4489 75.2727 -68062.6389 -569.2143 0.0000 0.0000 21998.3636 -27517.6640 310.8700 -49516.0277 -27346.6323 310.2878 -50.9001 -2.2023 308653.2080 -25.1014 -25.1979 PRESSURE: 45189000 -470.882 -57.6841 -12.2241 -57.6841 -661.571 170.556 -12.2241 170.556 -445.284 GPRESSURE: 45189000 -310.851 -116.799 -44.1853 -15.9478 -717.725 273.789 18.5968 165.303 -509.358 PRESSAVG: 45189000 2.35966 17.3926 -2.32887 17.3926 -22.8938 -17.5199 -2.32887 -17.5199 11.0768 GPRESSAVG: 45189000 1.76402 16.5184 -2.70901 16.626 -22.117 -17.3564 -1.55449 -15.6953 12.774 TIMING: 45189000 CPU: 36049.8, 0.00837994/step Wall: 36049.8, 0.00837994/step, 11.1989 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45189000 1900.6939 10393.8065 6856.9810 78.9668 -67542.1645 -1015.0955 0.0000 0.0000 21794.2408 -27532.5710 307.9854 -49326.8118 -27353.7019 308.5343 -525.9122 -512.6447 309423.3795 -3.1524 -2.5263 LDB: ============= START OF LOAD BALANCING ============== 36052.9 LDB: ============== END OF LOAD BALANCING =============== 36052.9 LDB: =============== DONE WITH MIGRATION ================ 36052.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36053.2 LDB: Largest compute 1114 load 0.040318 is 13.5% of average load 0.297990 LDB: Average compute 0.010255 is 3.4% of average load 0.297990 LDB: TIME 36053.2 LOAD: AVG 0.29799 MAX 0.318403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36053.2 LOAD: AVG 0.29799 MAX 0.318403 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36053.2 LOAD: AVG 0.29799 MAX 0.314113 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36053.2 LDB: =============== DONE WITH MIGRATION ================ 36053.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45189500 119.76 -151.634 17.1509 -151.634 193.628 88.5323 17.1509 88.5323 348.06 GPRESSURE: 45189500 81.0729 -222.649 65.0764 -138.206 342.626 85.6524 -44.3708 2.96344 257.464 PRESSAVG: 45189500 -51.8274 -58.7349 65.6558 -58.7349 88.6724 33.515 65.6558 33.515 10.5459 GPRESSAVG: 45189500 -54.4007 -58.5373 66.7333 -59.918 90.8288 32.0853 65.9425 31.824 9.28241 TIMING: 45189500 CPU: 36054, 0.00834878/step Wall: 36054, 0.00834878/step, 11.1561 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45189500 1825.7423 10426.2556 6816.9589 78.5788 -67701.5407 -737.7553 0.0000 0.0000 21941.8486 -27349.9119 310.0713 -49291.7604 -27183.7063 309.0494 220.4826 227.0540 310523.4499 15.7970 15.2368 WRITING COORDINATES TO DCD FILE AT STEP 45190000 WRITING COORDINATES TO RESTART FILE AT STEP 45190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45190000 55.6856 334.862 -486.97 334.862 -367.256 22.0163 -486.97 22.0163 -494.396 GPRESSURE: 45190000 -95.0677 200.964 -381.816 270.094 -268.4 160.266 -407.635 173.568 -369.468 PRESSAVG: 45190000 -35.8178 -58.1867 46.5946 -58.1867 23.2016 -28.8972 46.5946 -28.8972 -16.9225 GPRESSAVG: 45190000 -36.8781 -58.8762 46.8363 -59.3683 22.6121 -29.9895 46.7249 -27.4447 -14.962 TIMING: 45190000 CPU: 36058.2, 0.00838828/step Wall: 36058.2, 0.00838828/step, 11.2077 hours remaining, 3845.535156 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: 45190000 1884.6141 10492.7003 6885.9521 80.8985 -67796.2035 -754.4294 0.0000 0.0000 21742.5948 -27463.8730 307.2556 -49206.4678 -27289.0956 309.9974 -268.6554 -244.3119 310284.1793 -9.8462 -9.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45190000 PRESSURE: 45190500 -495.628 -407.78 70.8517 -407.78 -112.438 -3.64987 70.8517 -3.64987 -472.589 GPRESSURE: 45190500 -341.882 -270.599 45.621 -326.556 -37.8301 -59.0519 -71.2648 125.672 -708.03 PRESSAVG: 45190500 -53.8423 -60.8364 -18.8425 -60.8364 21.1822 43.9395 -18.8425 43.9395 -10.8492 GPRESSAVG: 45190500 -54.5223 -59.6055 -21.4225 -60.033 21.6318 43.5936 -18.4784 45.6066 -12.4235 TIMING: 45190500 CPU: 36062.4, 0.0084064/step Wall: 36062.4, 0.0084064/step, 11.2307 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45190500 1865.1865 10323.9062 6834.2602 98.1468 -67776.4948 -722.8911 0.0000 0.0000 21888.4415 -27489.4447 309.3166 -49377.8862 -27302.2630 309.2657 -360.2182 -362.5805 310570.7580 -14.5031 -15.1047 LDB: ============= START OF LOAD BALANCING ============== 36066.3 LDB: ============== END OF LOAD BALANCING =============== 36066.3 LDB: =============== DONE WITH MIGRATION ================ 36066.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36066.6 LDB: Largest compute 952 load 0.041915 is 14.1% of average load 0.296890 LDB: Average compute 0.010241 is 3.4% of average load 0.296890 LDB: TIME 36066.6 LOAD: AVG 0.29689 MAX 0.321982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36066.6 LOAD: AVG 0.29689 MAX 0.321982 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36066.6 LOAD: AVG 0.29689 MAX 0.312174 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36066.6 LDB: =============== DONE WITH MIGRATION ================ 36066.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45191000 -15.49 -87.1567 91.777 -87.1567 -400.776 335.671 91.777 335.671 -142.901 GPRESSURE: 45191000 -6.72655 -23.5999 162.803 -164.912 -314.108 213.936 83.5926 215.369 -115.104 PRESSAVG: 45191000 6.44636 -34.5145 -5.40844 -34.5145 -17.3247 49.0861 -5.40844 49.0861 -27.7298 GPRESSAVG: 45191000 4.75474 -35.6332 -6.24131 -32.7645 -16.1419 48.3942 -6.72039 48.6134 -26.3471 TIMING: 45191000 CPU: 36066.6, 0.00838312/step Wall: 36066.6, 0.00838312/step, 11.1985 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45191000 1898.4309 10208.2046 6891.3611 84.0484 -67731.9681 -603.9987 0.0000 0.0000 21903.8812 -27350.0406 309.5348 -49253.9218 -27172.1971 309.3809 -186.3889 -145.3127 310199.9213 -12.8694 -12.5781 PRESSURE: 45191500 -285.811 -392.014 384.702 -392.014 -68.7035 -89.8053 384.702 -89.8053 251.464 GPRESSURE: 45191500 -270.71 -225.183 542.173 -269.628 -77.5463 119.58 311.284 17.3557 273.45 PRESSAVG: 45191500 52.6576 -8.26379 3.79659 -8.26379 -30.715 35.2978 3.79659 35.2978 19.6041 GPRESSAVG: 45191500 55.2856 -8.35611 4.19557 -9.65832 -33.7437 36.4649 4.91358 34.7782 17.7094 TIMING: 45191500 CPU: 36070.7, 0.00833231/step Wall: 36070.7, 0.00833231/step, 11.1294 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45191500 1814.6135 10395.8706 6849.5800 83.0242 -67413.1590 -818.6699 0.0000 0.0000 21925.5755 -27163.1651 309.8414 -49088.7406 -26986.8706 310.8351 -34.3504 -24.9353 311533.3705 13.8489 13.0837 PRESSURE: 45192000 339.13 11.8696 68.6802 11.8696 506.354 -124.884 68.6802 -124.884 -17.3876 GPRESSURE: 45192000 275.671 -4.8891 -95.3885 -136.978 516.837 -28.9575 -28.531 63.6583 81.3521 PRESSAVG: 45192000 -19.422 -56.8118 34.1421 -56.8118 45.9597 -67.487 34.1421 -67.487 10.762 GPRESSAVG: 45192000 -21.4788 -56.2108 34.5576 -58.771 46.9303 -68.1064 35.6986 -67.6163 10.6931 TIMING: 45192000 CPU: 36074.9, 0.00833893/step Wall: 36074.9, 0.00833893/step, 11.1371 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45192000 1819.9004 10390.1777 6839.5197 93.0385 -67613.3228 -629.9957 0.0000 0.0000 22096.6522 -27004.0300 312.2589 -49100.6822 -26837.7550 310.4722 276.0320 291.2864 311765.1548 12.4332 12.0482 LDB: ============= START OF LOAD BALANCING ============== 36079.6 LDB: ============== END OF LOAD BALANCING =============== 36079.6 LDB: =============== DONE WITH MIGRATION ================ 36079.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36080 LDB: Largest compute 952 load 0.040443 is 13.7% of average load 0.296176 LDB: Average compute 0.010193 is 3.4% of average load 0.296176 LDB: TIME 36080 LOAD: AVG 0.296176 MAX 0.318901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36080 LOAD: AVG 0.296176 MAX 0.318901 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36080 LOAD: AVG 0.296176 MAX 0.311842 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36080 LDB: =============== DONE WITH MIGRATION ================ 36080 Info: useSync: 1 useProxySync: 0 PRESSURE: 45192500 -11.2907 -378.5 -448.393 -378.5 834.222 158.55 -448.393 158.55 -244.631 GPRESSURE: 45192500 77.6293 -434.312 -252.271 -281.585 787.453 106.646 -217.412 5.04909 -184.938 PRESSAVG: 45192500 2.04034 -64.788 -24.4244 -64.788 17.8997 -2.77391 -24.4244 -2.77391 13.4289 GPRESSAVG: 45192500 2.89408 -64.1076 -22.5128 -65.8255 17.0948 -1.24744 -25.0419 -4.44775 14.383 TIMING: 45192500 CPU: 36079.1, 0.00833092/step Wall: 36079.1, 0.00833092/step, 11.1253 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45192500 1895.7100 10502.9307 6882.1814 79.2270 -67576.1113 -820.8985 0.0000 0.0000 21878.7663 -27158.1944 309.1799 -49036.9607 -26991.8134 311.8403 192.7667 226.7147 309701.6703 11.1230 11.4573 PRESSURE: 45193000 -40.4072 -192.306 -116.76 -192.306 32.7095 1.27309 -116.76 1.27309 491.756 GPRESSURE: 45193000 55.594 -170.92 -133.788 -148.566 91.5037 -64.1183 -115.726 57.6984 459.22 PRESSAVG: 45193000 73.5712 -53.9208 0.684806 -53.9208 -45.352 -19.4939 0.684807 -19.4939 -18.0954 GPRESSAVG: 45193000 72.7524 -54.0834 1.95339 -49.8918 -44.3594 -20.6504 0.415262 -18.8521 -17.3333 TIMING: 45193000 CPU: 36083.3, 0.00837324/step Wall: 36083.3, 0.00837324/step, 11.1806 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45193000 1857.5491 10454.4087 6877.7403 81.3217 -67942.9388 -617.7269 0.0000 0.0000 22034.5020 -27255.1438 311.3807 -49289.6459 -27088.1039 311.0082 161.3527 202.1058 309329.2567 3.3746 3.6866 PRESSURE: 45193500 319.96 149.328 -5.5102 149.328 189.153 -536.484 -5.5102 -536.484 187.646 GPRESSURE: 45193500 341.108 398.84 138.855 118.533 152.106 -319.95 -186.595 -568.829 268.022 PRESSAVG: 45193500 98.1864 -63.6067 44.5644 -63.6067 -110.634 -40.9631 44.5644 -40.9631 8.5228 GPRESSAVG: 45193500 99.6783 -62.0161 42.4758 -63.0194 -111.168 -39.6789 44.7356 -42.2244 8.90995 TIMING: 45193500 CPU: 36087.5, 0.00843738/step Wall: 36087.5, 0.00843739/step, 11.2651 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45193500 1850.4746 10442.3010 6855.3636 73.9366 -68014.0616 -524.1113 0.0000 0.0000 21841.3553 -27474.7418 308.6512 -49316.0971 -27299.1087 309.7254 232.2529 253.7452 309719.6259 -1.3082 -0.8598 LDB: ============= START OF LOAD BALANCING ============== 36093 LDB: ============== END OF LOAD BALANCING =============== 36093 LDB: =============== DONE WITH MIGRATION ================ 36093 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36093.4 LDB: Largest compute 144 load 0.038124 is 12.8% of average load 0.296979 LDB: Average compute 0.010238 is 3.4% of average load 0.296979 LDB: TIME 36093.4 LOAD: AVG 0.296979 MAX 0.318685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36093.4 LOAD: AVG 0.296979 MAX 0.318685 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36093.4 LOAD: AVG 0.296979 MAX 0.313122 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36093.4 LDB: =============== DONE WITH MIGRATION ================ 36093.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45194000 188.434 140.483 85.3812 140.483 182.482 -0.833327 85.3812 -0.833327 213.041 GPRESSURE: 45194000 280.55 177.379 110.638 -93.9354 137.46 -88.8081 149.699 -62.4687 233.563 PRESSAVG: 45194000 40.0082 -14.9478 -57.2038 -14.9478 -45.3657 -51.7409 -57.2038 -51.7409 16.2721 GPRESSAVG: 45194000 35.9813 -14.7861 -56.3701 -17.2871 -45.8071 -52.2115 -57.2079 -54.089 16.8929 TIMING: 45194000 CPU: 36091.6, 0.00832534/step Wall: 36091.6, 0.00832534/step, 11.1143 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45194000 1850.8620 10467.9725 6897.8456 99.2912 -67683.1380 -618.8568 0.0000 0.0000 21726.9789 -27259.0444 307.0349 -48986.0234 -27081.6395 309.3406 194.6522 217.1909 311018.8626 3.6382 2.3557 PRESSURE: 45194500 -37.773 -479.86 96.051 -479.86 638.829 413.706 96.051 413.706 -206.97 GPRESSURE: 45194500 23.9483 -435.778 -89.8281 -344.1 652.922 360.133 200.57 422.134 -249.09 PRESSAVG: 45194500 42.4432 -32.1389 -7.30424 -32.1389 -55.0163 -28.6288 -7.30424 -28.6288 29.2665 GPRESSAVG: 45194500 43.3114 -31.9776 -8.07098 -33.4823 -57.5315 -27.3692 -7.85304 -26.7321 29.1755 TIMING: 45194500 CPU: 36095.8, 0.00836457/step Wall: 36095.8, 0.00836457/step, 11.1655 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45194500 1871.2174 10504.4862 6875.2398 82.9389 -67558.3328 -784.8244 0.0000 0.0000 21952.3743 -27056.9004 310.2201 -49009.2747 -26885.1913 310.3177 131.3618 142.5936 309496.4540 5.5644 4.9851 WRITING COORDINATES TO DCD FILE AT STEP 45195000 WRITING COORDINATES TO RESTART FILE AT STEP 45195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45195000 45.4299 -25.6916 261.686 -25.6916 -206.552 83.2974 261.686 83.2974 312.201 GPRESSURE: 45195000 171.118 -113.213 401.256 -15.0322 -287.904 21.0007 24.1373 87.1192 279.939 PRESSAVG: 45195000 -21.9557 -6.8973 18.7267 -6.8973 -39.6719 -74.8469 18.7267 -74.8469 -17.103 GPRESSAVG: 45195000 -18.7366 -6.95023 19.7638 -5.87321 -39.136 -74.6558 18.3197 -75.8389 -17.4307 TIMING: 45195000 CPU: 36100.1, 0.00853425/step Wall: 36100.1, 0.00853425/step, 11.3908 hours remaining, 3845.535156 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: 45195000 1898.5842 10452.4124 6807.5058 80.2286 -67742.8752 -779.6504 0.0000 0.0000 21844.0109 -27439.7838 308.6887 -49283.7946 -27270.7923 310.4142 50.3595 54.3844 309054.9627 -26.2435 -25.1011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45195000 PRESSURE: 45195500 149.235 -267.262 -298.508 -267.262 -603.066 -55.4303 -298.508 -55.4303 -46.9382 GPRESSURE: 45195500 104.937 -43.4788 -422.078 -238.472 -508.907 -69.2402 -96.1855 -69.2164 -7.73435 PRESSAVG: 45195500 -22.3947 14.7471 -72.736 14.7471 21.2734 -72.8222 -72.736 -72.8222 -17.8859 GPRESSAVG: 45195500 -23.2181 16.4126 -73.176 13.9321 22.5762 -72.5811 -74.1243 -73.8338 -15.8941 TIMING: 45195500 CPU: 36104.3, 0.00838876/step Wall: 36104.3, 0.00838876/step, 11.1955 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45195500 1875.7227 10461.6051 6848.8223 90.9397 -67534.2659 -824.6423 0.0000 0.0000 21889.5041 -27192.3142 309.3316 -49081.8183 -27010.8728 310.8672 -166.9229 -137.2349 310977.4050 -6.3357 -5.5120 LDB: ============= START OF LOAD BALANCING ============== 36106.5 LDB: ============== END OF LOAD BALANCING =============== 36106.5 LDB: =============== DONE WITH MIGRATION ================ 36106.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36106.9 LDB: Largest compute 144 load 0.038679 is 13.0% of average load 0.297084 LDB: Average compute 0.010209 is 3.4% of average load 0.297084 LDB: TIME 36106.9 LOAD: AVG 0.297084 MAX 0.320663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36106.9 LOAD: AVG 0.297084 MAX 0.320663 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36106.9 LOAD: AVG 0.297084 MAX 0.312643 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36106.9 LDB: =============== DONE WITH MIGRATION ================ 36106.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45196000 -928.564 -372.473 451.136 -372.473 -169.903 -69.2016 451.136 -69.2016 -155.196 GPRESSURE: 45196000 -778.61 -413.622 338.504 -368.463 -277.331 -225.831 459.971 -44.4202 -177.854 PRESSAVG: 45196000 -7.37622 1.44018 5.60454 1.44018 -23.199 -3.49813 5.60454 -3.49813 -23.832 GPRESSAVG: 45196000 -6.8374 1.36233 5.63464 0.176479 -22.4748 -3.23517 6.41184 -2.58471 -25.5709 TIMING: 45196000 CPU: 36108.5, 0.00834936/step Wall: 36108.5, 0.00834936/step, 11.1418 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45196000 1849.2760 10378.7997 6880.1388 70.9122 -67635.7320 -901.1266 0.0000 0.0000 22026.2385 -27331.4933 311.2639 -49357.7318 -27153.9948 310.1999 -417.8875 -411.2650 309977.8619 -18.1357 -18.2944 PRESSURE: 45196500 -208.967 7.52923 86.9521 7.52923 -81.1714 -140.515 86.9521 -140.515 313.159 GPRESSURE: 45196500 -343.002 -136.307 -10.7633 149.82 103.569 5.43215 301.449 -152.831 338.64 PRESSAVG: 45196500 -26.3945 -55.5568 39.7811 -55.5568 48.3529 -54.566 39.7811 -54.566 14.0235 GPRESSAVG: 45196500 -25.9266 -51.8042 39.0269 -56.6052 48.8298 -52.6775 40.1966 -54.8035 14.3842 TIMING: 45196500 CPU: 36112.6, 0.00835261/step Wall: 36112.6, 0.00835261/step, 11.1449 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45196500 1930.9605 10244.5284 6823.9022 70.9671 -67914.5153 -567.4583 0.0000 0.0000 22211.5389 -27200.0765 313.8825 -49411.6154 -27019.2626 309.5905 7.6735 33.0691 311005.6905 11.9940 12.4292 PRESSURE: 45197000 -101.447 -242.289 -343.079 -242.289 549.9 -650.039 -343.079 -650.039 258.177 GPRESSURE: 45197000 -51.2118 -48.2861 -470.019 77.3728 516.703 -483.419 -209.434 -430.763 278.089 PRESSAVG: 45197000 -7.65365 -3.42705 -42.5521 -3.42705 -5.44136 -9.26246 -42.5521 -9.26246 24.7542 GPRESSAVG: 45197000 -8.93957 -5.15299 -42.2456 -1.25823 -4.12161 -9.65341 -44.7442 -8.54775 24.5482 TIMING: 45197000 CPU: 36116.8, 0.00841229/step Wall: 36116.8, 0.00841228/step, 11.2234 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45197000 1818.2765 10264.4747 6952.4696 77.0679 -67615.0642 -771.6185 0.0000 0.0000 22040.0428 -27234.3511 311.4590 -49274.3939 -27059.1457 311.6691 235.5433 247.8599 309679.6335 3.8864 3.8290 LDB: ============= START OF LOAD BALANCING ============== 36119.9 LDB: ============== END OF LOAD BALANCING =============== 36119.9 LDB: =============== DONE WITH MIGRATION ================ 36119.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36120.3 LDB: Largest compute 952 load 0.040015 is 13.5% of average load 0.297324 LDB: Average compute 0.010243 is 3.4% of average load 0.297324 LDB: TIME 36120.3 LOAD: AVG 0.297324 MAX 0.325293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36120.3 LOAD: AVG 0.297324 MAX 0.325293 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36120.3 LOAD: AVG 0.297324 MAX 0.313389 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36120.3 LDB: =============== DONE WITH MIGRATION ================ 36120.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45197500 259.237 165.648 -96.0451 165.648 -348.655 24.1434 -96.0451 24.1434 2.1123 GPRESSURE: 45197500 275.109 40.3147 83.0631 223.089 -329.894 4.40857 -56.0385 235.828 -52.5224 PRESSAVG: 45197500 -34.1051 40.1087 -29.5382 40.1087 1.67537 -41.5419 -29.5382 -41.5419 -4.65229 GPRESSAVG: 45197500 -32.7116 42.3505 -31.5858 39.0774 3.15885 -42.5415 -27.6435 -43.1406 -4.85419 TIMING: 45197500 CPU: 36121, 0.00835007/step Wall: 36121, 0.00835007/step, 11.1392 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45197500 1814.9980 10297.0659 6867.4830 83.0112 -67601.6622 -623.4677 0.0000 0.0000 22040.0478 -27122.5241 311.4590 -49162.5719 -26945.3573 310.0301 -29.1017 -35.7691 311524.5333 -12.3607 -11.4690 PRESSURE: 45198000 -438.267 -26.9319 -278.494 -26.9319 289.223 -236.268 -278.494 -236.268 -349.357 GPRESSURE: 45198000 -264.038 -135.345 -158.704 -3.03474 110.407 -459.995 -185.083 -111.753 -247.41 PRESSAVG: 45198000 -36.4213 32.2784 -2.74953 32.2784 51.5002 -36.3584 -2.74953 -36.3584 3.90358 GPRESSAVG: 45198000 -34.6676 29.3519 -1.58867 33.3649 51.2111 -36.0054 -3.72491 -35.1186 2.70436 TIMING: 45198000 CPU: 36125.2, 0.00832821/step Wall: 36125.2, 0.00832821/step, 11.1089 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45198000 1881.6365 10317.9805 6839.3535 82.2268 -67531.8341 -741.4032 0.0000 0.0000 22035.9009 -27116.1391 311.4004 -49152.0400 -26948.6899 311.0801 -166.1339 -133.6800 311551.3661 6.3275 6.4160 PRESSURE: 45198500 -90.7214 156.272 -59.8479 156.272 469.463 -164.024 -59.8479 -164.024 361.318 GPRESSURE: 45198500 51.3409 192.773 -62.6529 203.834 347.362 -112.871 -15.3191 -170.145 391.384 PRESSAVG: 45198500 -24.2575 13.4079 12.2749 13.4079 44.1006 -22.1824 12.2749 -22.1824 -7.60075 GPRESSAVG: 45198500 -24.3276 13.5357 12.4075 11.2939 42.9231 -20.87 14.0306 -21.9587 -7.42737 TIMING: 45198500 CPU: 36129.4, 0.00840631/step Wall: 36129.4, 0.00840631/step, 11.2119 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45198500 1845.0791 10275.9490 6876.6263 88.5282 -67673.8124 -731.1055 0.0000 0.0000 22060.5449 -27258.1904 311.7487 -49318.7352 -27094.9576 311.0036 246.6863 263.3624 309456.2583 4.0808 3.7227 LDB: ============= START OF LOAD BALANCING ============== 36133.3 LDB: ============== END OF LOAD BALANCING =============== 36133.3 LDB: =============== DONE WITH MIGRATION ================ 36133.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36133.6 LDB: Largest compute 952 load 0.041640 is 14.0% of average load 0.296713 LDB: Average compute 0.010239 is 3.5% of average load 0.296713 LDB: TIME 36133.6 LOAD: AVG 0.296713 MAX 0.324517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36133.6 LOAD: AVG 0.296713 MAX 0.324517 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36133.6 LOAD: AVG 0.296713 MAX 0.312802 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36133.6 LDB: =============== DONE WITH MIGRATION ================ 36133.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45199000 -149.71 -158.352 107.784 -158.352 -110.881 -255.801 107.784 -255.801 -560.179 GPRESSURE: 45199000 -173.683 -170.184 -59.9136 -86.5948 -247.413 -185.877 150.702 -101.857 -402.383 PRESSAVG: 45199000 -7.65641 6.14198 3.91586 6.14198 73.5778 -1.46474 3.91586 -1.46474 20.7879 GPRESSAVG: 45199000 -8.51523 5.24703 2.17074 6.88272 73.2326 0.356873 3.67872 -0.910827 19.6984 TIMING: 45199000 CPU: 36133.6, 0.00836299/step Wall: 36133.6, 0.00836299/step, 11.153 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45199000 1892.7314 10355.5110 6819.9238 87.1269 -67656.9917 -788.9546 0.0000 0.0000 22099.7639 -27190.8892 312.3029 -49290.6531 -27017.2407 311.0353 -273.5899 -274.4929 309945.3940 28.9031 28.1386 PRESSURE: 45199500 77.952 -14.0356 347.486 -14.0356 124.97 313.697 347.486 313.697 233.612 GPRESSURE: 45199500 18.798 -54.797 387.243 0.248897 429.731 404.521 269.228 223.715 71.7502 PRESSAVG: 45199500 -40.7346 30.0933 12.5609 30.0933 25.7231 -0.734725 12.5609 -0.734725 5.39503 GPRESSAVG: 45199500 -42.1139 30.4408 14.5619 28.7977 25.4974 -1.38128 11.7359 -2.89804 5.84741 TIMING: 45199500 CPU: 36137.8, 0.00836547/step Wall: 36137.8, 0.00836547/step, 11.1551 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45199500 1879.2616 10310.9265 6879.1520 87.4789 -68110.1691 -612.2087 0.0000 0.0000 21999.1343 -27566.4245 310.8809 -49565.5588 -27395.0905 309.9447 145.5114 173.4264 309755.4402 -3.2055 -3.5897 WRITING COORDINATES TO DCD FILE AT STEP 45200000 WRITING COORDINATES TO RESTART FILE AT STEP 45200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45200000 -186.355 488.805 -117.335 488.805 177.982 339.823 -117.335 339.823 -195.781 GPRESSURE: 45200000 -309.968 476.174 -178.236 203.384 284.053 164.313 -202.092 93.7342 -75.5047 PRESSAVG: 45200000 46.7909 13.8237 -18.7676 13.8237 94.8134 -13.0976 -18.7676 -13.0976 -9.94202 GPRESSAVG: 45200000 48.9749 11.7799 -18.7646 12.7004 92.6456 -14.8558 -20.0735 -10.9779 -9.5739 TIMING: 45200000 CPU: 36142, 0.00841451/step Wall: 36142, 0.00841451/step, 11.2193 hours remaining, 3845.535156 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: 45200000 1869.2016 10428.3591 6848.2353 85.7825 -67806.6867 -702.6471 0.0000 0.0000 21803.0014 -27474.7537 308.1092 -49277.7552 -27306.9288 309.6418 -68.0513 -33.8069 310231.3306 43.8874 44.0155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45200000 LDB: ============= START OF LOAD BALANCING ============== 36146.7 LDB: ============== END OF LOAD BALANCING =============== 36146.7 LDB: =============== DONE WITH MIGRATION ================ 36146.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36147 LDB: Largest compute 127 load 0.040180 is 13.5% of average load 0.297640 LDB: Average compute 0.010262 is 3.4% of average load 0.297640 LDB: TIME 36147 LOAD: AVG 0.29764 MAX 0.320314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36147.1 LOAD: AVG 0.29764 MAX 0.320314 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36147.1 LOAD: AVG 0.29764 MAX 0.313788 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36147.1 LDB: =============== DONE WITH MIGRATION ================ 36147.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45200500 215.766 -89.1137 -123.783 -89.1137 -388.188 356.287 -123.783 356.287 232.234 GPRESSURE: 45200500 200.367 -192.577 -97.5356 -156.969 -344.09 327.59 -88.4198 100.718 218.442 PRESSAVG: 45200500 -34.24 -34.4564 27.1489 -34.4564 3.42745 56.3725 27.1489 56.3725 5.00081 GPRESSAVG: 45200500 -34.781 -36.3451 27.3091 -35.0193 5.79468 56.6367 27.0763 55.0411 3.46031 TIMING: 45200500 CPU: 36146.2, 0.00840561/step Wall: 36146.2, 0.00840561/step, 11.2063 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45200500 1896.0882 10452.8598 6845.7625 87.7492 -67994.9127 -648.5102 0.0000 0.0000 21864.2339 -27496.7293 308.9745 -49360.9632 -27323.0624 310.4069 19.9373 24.9061 309119.7353 -8.6039 -8.5087 PRESSURE: 45201000 202.398 20.9001 25.4907 20.9001 636.755 191.548 25.4907 191.548 178.559 GPRESSURE: 45201000 271.373 -5.06479 62.9731 2.8616 526.906 153.382 97.4552 378.022 229.396 PRESSAVG: 45201000 10.4334 35.5895 63.3748 35.5895 -35.5745 19.5908 63.3748 19.5908 -3.37996 GPRESSAVG: 45201000 11.1596 36.9633 62.4357 35.6509 -37.8973 21.2611 63.1265 21.973 -2.56747 TIMING: 45201000 CPU: 36150.3, 0.00834475/step Wall: 36150.3, 0.00834474/step, 11.124 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45201000 1839.2006 10297.0458 6840.7424 66.5088 -67741.7839 -652.1136 0.0000 0.0000 22031.5478 -27318.8521 311.3389 -49350.3999 -27143.9506 310.6746 339.2373 342.5582 311886.0929 -9.5070 -9.7684 PRESSURE: 45201500 -449.943 294.215 221.746 294.215 -32.1761 132.44 221.746 132.44 -779.444 GPRESSURE: 45201500 -515.815 169.044 255.245 310.489 44.1969 130.636 82.373 202.08 -670.259 PRESSAVG: 45201500 -43.496 0.791367 52.4398 0.791367 3.20116 34.7583 52.4398 34.7583 -1.67665 GPRESSAVG: 45201500 -42.7081 0.846878 53.1477 -0.539981 3.65773 34.2675 49.4679 33.802 -2.33947 TIMING: 45201500 CPU: 36154.5, 0.00837239/step Wall: 36154.5, 0.00837239/step, 11.1597 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45201500 1829.1032 10357.6072 6805.7590 88.1531 -67779.3624 -559.7748 0.0000 0.0000 21944.0104 -27314.5044 310.1019 -49258.5148 -27140.1510 309.3918 -420.5208 -380.6260 310267.2716 -13.9905 -13.7966 LDB: ============= START OF LOAD BALANCING ============== 36160.1 LDB: ============== END OF LOAD BALANCING =============== 36160.1 LDB: =============== DONE WITH MIGRATION ================ 36160.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36160.5 LDB: Largest compute 1602 load 0.037491 is 12.6% of average load 0.297313 LDB: Average compute 0.010232 is 3.4% of average load 0.297313 LDB: TIME 36160.5 LOAD: AVG 0.297313 MAX 0.31917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36160.5 LOAD: AVG 0.297313 MAX 0.31917 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36160.5 LOAD: AVG 0.297313 MAX 0.313252 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36160.5 LDB: =============== DONE WITH MIGRATION ================ 36160.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45202000 348.354 -363.049 -41.7137 -363.049 252.27 -189.566 -41.7137 -189.566 -198.66 GPRESSURE: 45202000 300.545 -296.507 -95.6739 -188.963 286.522 -120.498 -220.944 33.0168 -100.303 PRESSAVG: 45202000 2.92785 -15.7396 -7.64088 -15.7396 5.68694 39.0533 -7.64088 39.0533 -1.26527 GPRESSAVG: 45202000 1.60209 -17.8874 -6.54213 -15.6287 6.83221 40.1774 -8.07018 39.236 -0.347404 TIMING: 45202000 CPU: 36158.7, 0.008423/step Wall: 36158.7, 0.008423/step, 11.226 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45202000 1889.3927 10171.3912 6797.1951 74.4908 -67811.4562 -552.3130 0.0000 0.0000 21841.1723 -27590.1271 308.6486 -49431.2994 -27418.6989 310.3204 133.9878 162.2545 310676.2519 2.4498 2.6956 PRESSURE: 45202500 -14.2471 196.725 326.827 196.725 -127.244 416.819 326.827 416.819 231.936 GPRESSURE: 45202500 -76.489 142.193 435.355 102.891 -11.6376 295.811 263.136 306.118 220.856 PRESSAVG: 45202500 12.7889 28.7442 6.34662 28.7442 37.6859 66.8942 6.34662 66.8942 19.7054 GPRESSAVG: 45202500 14.9587 28.6206 6.17376 27.2344 37.1462 67.0017 4.46072 65.5165 19.3492 TIMING: 45202500 CPU: 36162.9, 0.00833734/step Wall: 36162.9, 0.00833734/step, 11.1107 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45202500 1782.3894 10278.6285 6800.6895 93.4520 -67822.4072 -678.5571 0.0000 0.0000 21911.4639 -27634.3410 309.6420 -49545.8049 -27461.3838 309.1257 30.1483 44.2432 310743.4756 23.3934 23.8181 PRESSURE: 45203000 376.956 258.303 253.407 258.303 369.483 -90.8918 253.407 -90.8918 278.237 GPRESSURE: 45203000 417.3 176.847 198.69 304.206 437.839 2.34057 23.0713 -347.217 255.271 PRESSAVG: 45203000 79.4453 6.23107 -9.67468 6.23107 -20.8977 71.0735 -9.67468 71.0735 19.3243 GPRESSAVG: 45203000 79.1025 7.07805 -12.0421 4.99842 -23.011 70.2731 -10.3385 70.6943 19.452 TIMING: 45203000 CPU: 36167.1, 0.00832752/step Wall: 36167.1, 0.00832753/step, 11.0964 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45203000 1869.1561 10302.4711 6851.4066 93.0611 -67764.9544 -595.6754 0.0000 0.0000 21871.2924 -27373.2425 309.0743 -49244.5349 -27201.6280 309.3292 341.5587 370.1367 310487.5359 25.9573 25.1812 PRESSURE: 45203500 -2.62547 274.693 35.2308 274.693 285.612 168.978 35.2308 168.978 -20.9079 GPRESSURE: 45203500 41.5269 168.741 98.8849 306.977 255.874 181.788 84.0893 8.77043 48.1572 PRESSAVG: 45203500 48.9827 -35.9821 -111.357 -35.9821 -57.9802 33.7233 -111.357 33.7233 11.0363 GPRESSAVG: 45203500 47.6117 -36.8685 -111.093 -34.9497 -58.289 34.3359 -110.656 33.2149 11.2091 TIMING: 45203500 CPU: 36171.2, 0.00833506/step Wall: 36171.2, 0.00833506/step, 11.1053 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45203500 1859.5615 10237.9359 6867.9506 90.1002 -67810.2788 -628.1590 0.0000 0.0000 21918.0103 -27464.8792 309.7345 -49382.8896 -27279.5424 310.1883 87.3596 115.1860 311319.1464 0.6796 0.1772 LDB: ============= START OF LOAD BALANCING ============== 36173.5 LDB: ============== END OF LOAD BALANCING =============== 36173.5 LDB: =============== DONE WITH MIGRATION ================ 36173.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36173.8 LDB: Largest compute 144 load 0.041605 is 14.0% of average load 0.296838 LDB: Average compute 0.010206 is 3.4% of average load 0.296838 LDB: TIME 36173.8 LOAD: AVG 0.296838 MAX 0.317834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36173.8 LOAD: AVG 0.296838 MAX 0.317834 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36173.8 LOAD: AVG 0.296838 MAX 0.313112 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36173.8 LDB: =============== DONE WITH MIGRATION ================ 36173.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45204000 -378.967 52.2993 129.538 52.2993 -284.751 -30.6702 129.538 -30.6702 193.931 GPRESSURE: 45204000 -424.032 -7.21078 -77.7002 215.279 -209.466 63.1339 250.437 -78.3145 183.969 PRESSAVG: 45204000 42.6435 -43.07 59.5621 -43.07 -60.7627 45.6425 59.5621 45.6425 -10.8847 GPRESSAVG: 45204000 40.1415 -41.881 58.6279 -43.7286 -62.237 46.7657 61.2076 46.1553 -11.6359 TIMING: 45204000 CPU: 36175.4, 0.00839632/step Wall: 36175.4, 0.00839632/step, 11.1858 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45204000 1865.1072 10296.9080 6794.0062 80.3488 -67908.4635 -600.5810 0.0000 0.0000 21905.0423 -27567.6322 309.5512 -49472.6745 -27398.1502 308.9346 -156.5959 -149.8432 312031.1865 -9.6680 -11.2438 PRESSURE: 45204500 -136.595 -428.481 -184.351 -428.481 443.638 138.102 -184.351 138.102 -120.796 GPRESSURE: 45204500 -105.775 -116.831 -240.278 -370.127 506.954 230.594 -143.525 151.823 -137.769 PRESSAVG: 45204500 -1.78397 -12.5718 -117.526 -12.5718 31.0767 32.7435 -117.526 32.7435 -5.0632 GPRESSAVG: 45204500 -3.24085 -10.1869 -116.731 -11.9906 33.5991 30.3706 -119.02 32.7219 -4.60262 TIMING: 45204500 CPU: 36179.6, 0.0083751/step Wall: 36179.6, 0.0083751/step, 11.1563 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45204500 1816.5047 10220.6781 6797.9424 79.4834 -67875.5245 -669.7507 0.0000 0.0000 21923.0841 -27707.5825 309.8062 -49630.6666 -27536.6198 308.1953 62.0823 87.8037 311898.8900 8.0765 8.5852 WRITING COORDINATES TO DCD FILE AT STEP 45205000 WRITING COORDINATES TO RESTART FILE AT STEP 45205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45205000 -286.873 -342.582 -312.615 -342.582 -368.935 366.856 -312.615 366.856 -484.445 GPRESSURE: 45205000 -250.077 -365.604 -310.113 -234.701 -314.114 228.931 -255.825 474.457 -504.025 PRESSAVG: 45205000 -9.29854 -59.5374 -66.3983 -59.5374 73.7531 14.2285 -66.3983 14.2285 30.6979 GPRESSAVG: 45205000 -9.56399 -59.42 -65.2564 -59.3387 72.3917 14.0155 -68.3112 16.0248 28.7857 TIMING: 45205000 CPU: 36183.9, 0.00856943/step Wall: 36183.9, 0.00856943/step, 11.414 hours remaining, 3845.535156 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: 45205000 1893.7811 10422.6709 6870.5125 82.9621 -67686.3156 -754.3275 0.0000 0.0000 21804.0207 -27366.6958 308.1236 -49170.7165 -27191.4388 309.5393 -380.0844 -356.0720 311575.9058 31.7175 30.5378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45205000 LDB: ============= START OF LOAD BALANCING ============== 36187 LDB: ============== END OF LOAD BALANCING =============== 36187 LDB: =============== DONE WITH MIGRATION ================ 36187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36187.3 LDB: Largest compute 144 load 0.039203 is 13.2% of average load 0.296455 LDB: Average compute 0.010199 is 3.4% of average load 0.296455 LDB: TIME 36187.3 LOAD: AVG 0.296455 MAX 0.319068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36187.3 LOAD: AVG 0.296455 MAX 0.319068 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36187.3 LOAD: AVG 0.296455 MAX 0.312235 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36187.3 LDB: =============== DONE WITH MIGRATION ================ 36187.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45205500 292.791 -70.6607 -53.338 -70.6607 700.385 -586.644 -53.338 -586.644 339.702 GPRESSURE: 45205500 238.008 -244.651 6.56311 30.0796 704.32 -513.451 -115.82 -455.294 405.046 PRESSAVG: 45205500 22.6821 -26.5044 16.5358 -26.5044 -45.3565 0.934096 16.5358 0.934096 -15.1705 GPRESSAVG: 45205500 21.6823 -26.5331 17.1896 -25.0878 -44.444 0.969245 17.916 0.434112 -15.1933 TIMING: 45205500 CPU: 36188.1, 0.00836092/step Wall: 36188.1, 0.00836092/step, 11.1351 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45205500 1870.8491 10343.6741 6830.5525 75.3086 -67941.5442 -532.3464 0.0000 0.0000 21906.6392 -27446.8671 309.5738 -49353.5062 -27271.4281 309.5968 444.2927 449.1248 310812.5709 -12.6150 -12.6517 PRESSURE: 45206000 -582.299 -96.9231 19.9979 -96.9231 -683.758 95.0662 19.9979 95.0662 -383.838 GPRESSURE: 45206000 -571.098 77.9185 124.891 -122.139 -552.731 36.1804 51.457 88.1737 -441.044 PRESSAVG: 45206000 0.535158 -34.2673 -0.474009 -34.2673 -29.7047 -71.6859 -0.474009 -71.6859 17.7986 GPRESSAVG: 45206000 2.18855 -34.1129 0.765321 -35.6837 -29.7039 -72.3303 -1.03215 -71.2236 16.8422 TIMING: 45206000 CPU: 36192.3, 0.00834357/step Wall: 36192.3, 0.00834357/step, 11.1109 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45206000 1869.8417 10402.0051 6883.2820 84.3207 -67767.0636 -695.1563 0.0000 0.0000 21968.4316 -27254.3388 310.4470 -49222.7704 -27085.9487 309.6446 -549.9649 -521.6241 312059.8999 -3.7903 -3.5577 PRESSURE: 45206500 -317.354 -53.8236 72.0393 -53.8236 -562.486 -42.8692 72.0393 -42.8692 -469.254 GPRESSURE: 45206500 -342.522 181.414 131.021 -272.958 -337.237 122.066 -178.395 -12.8331 -544.085 PRESSAVG: 45206500 14.0755 15.7455 14.8261 15.7455 -58.8522 -65.1175 14.8261 -65.1175 -32.0665 GPRESSAVG: 45206500 12.7452 17.1716 14.4275 16.7107 -59.0862 -63.2277 18.0496 -65.1496 -33.1363 TIMING: 45206500 CPU: 36196.4, 0.00833979/step Wall: 36196.4, 0.00833979/step, 11.1047 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45206500 1915.8001 10206.7837 6857.8344 89.2092 -67710.5069 -921.7731 0.0000 0.0000 22009.3226 -27553.3300 311.0249 -49562.6526 -27382.2699 310.2031 -449.6981 -407.9479 310918.4986 -25.6144 -26.4924 LDB: ============= START OF LOAD BALANCING ============== 36200.3 LDB: ============== END OF LOAD BALANCING =============== 36200.3 LDB: =============== DONE WITH MIGRATION ================ 36200.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36200.7 LDB: Largest compute 952 load 0.038814 is 13.0% of average load 0.298238 LDB: Average compute 0.010244 is 3.4% of average load 0.298238 LDB: TIME 36200.7 LOAD: AVG 0.298238 MAX 0.317495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36200.7 LOAD: AVG 0.298238 MAX 0.317495 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36200.7 LOAD: AVG 0.298238 MAX 0.314174 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36200.7 LDB: =============== DONE WITH MIGRATION ================ 36200.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45207000 327.93 191.133 410.196 191.133 390.239 84.7253 410.196 84.7253 87.3106 GPRESSURE: 45207000 217.772 224.647 434.337 60.9022 440.132 -204.968 231.742 149.47 216.671 PRESSAVG: 45207000 -17.9724 3.69154 -24.0538 3.69154 86.8654 -1.77758 -24.0538 -1.77758 12.1097 GPRESSAVG: 45207000 -16.8105 2.56029 -22.516 4.1195 85.1948 -1.76504 -23.3028 -0.196704 11.7544 TIMING: 45207000 CPU: 36200.6, 0.00839703/step Wall: 36200.6, 0.00839703/step, 11.1797 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45207000 1819.2986 10310.4859 6846.6516 75.9970 -68007.1850 -616.1383 0.0000 0.0000 22067.4869 -27503.4033 311.8468 -49570.8902 -27317.7586 309.3188 268.4934 291.5252 310026.2350 27.0009 26.7129 PRESSURE: 45207500 -1007.26 63.4142 177.116 63.4142 217.72 -238.434 177.116 -238.434 -727.311 GPRESSURE: 45207500 -901.979 84.1283 126.789 -79.6843 145.257 -278.392 214.193 -434.2 -724.927 PRESSAVG: 45207500 -6.49619 -4.3785 -24.6744 -4.3785 61.9458 -45.5072 -24.6744 -45.5072 -12.9261 GPRESSAVG: 45207500 -5.39341 -1.82582 -24.2873 -5.89668 60.8629 -47.0598 -25.0407 -44.9188 -13.9445 TIMING: 45207500 CPU: 36204.8, 0.00833744/step Wall: 36204.8, 0.00833744/step, 11.0992 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45207500 1873.7574 10190.0935 6852.8267 87.0241 -67754.9919 -780.9865 0.0000 0.0000 21846.6726 -27685.6041 308.7264 -49532.2767 -27517.9730 309.2427 -505.6163 -493.8829 311218.6340 14.1745 13.8417 PRESSURE: 45208000 -271.671 -407.806 -305.845 -407.806 -164.846 -57.0308 -305.845 -57.0308 -124.779 GPRESSURE: 45208000 -317.035 -449.787 -371.271 -458.07 -141.194 97.5302 -182.443 -106.437 -47.5101 PRESSAVG: 45208000 -97.2311 2.86527 -20.9285 2.86527 68.6416 -23.8646 -20.9285 -23.8646 -17.7065 GPRESSAVG: 45208000 -99.7942 1.99833 -19.1837 4.50864 69.6749 -22.9857 -20.8881 -26.1393 -17.9077 TIMING: 45208000 CPU: 36209, 0.00834377/step Wall: 36209, 0.00834377/step, 11.1065 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45208000 1806.9849 10383.1137 6867.0430 77.2395 -67667.2101 -691.6239 0.0000 0.0000 21857.8136 -27366.6393 308.8838 -49224.4529 -27192.2489 308.7970 -187.0988 -168.5798 310928.8960 -15.4320 -16.0090 LDB: ============= START OF LOAD BALANCING ============== 36213.7 LDB: ============== END OF LOAD BALANCING =============== 36213.7 LDB: =============== DONE WITH MIGRATION ================ 36213.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36214 LDB: Largest compute 143 load 0.037710 is 12.7% of average load 0.296006 LDB: Average compute 0.010184 is 3.4% of average load 0.296006 LDB: TIME 36214 LOAD: AVG 0.296006 MAX 0.313767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36214 LOAD: AVG 0.296006 MAX 0.313767 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36214 LOAD: AVG 0.296006 MAX 0.311445 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36214 LDB: =============== DONE WITH MIGRATION ================ 36214.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45208500 -335.233 -292.079 376.806 -292.079 116.578 -332.086 376.806 -332.086 266.217 GPRESSURE: 45208500 -202.268 -147.131 368.124 -258.455 66.0299 -165.159 440.46 -94.2613 219.201 PRESSAVG: 45208500 -1.23901 7.03802 22.0558 7.03802 -12.1546 -15.8117 22.0558 -15.8117 25.9454 GPRESSAVG: 45208500 -0.688802 8.70203 20.7426 6.34457 -12.4016 -16.3289 21.108 -16.7267 27.5476 TIMING: 45208500 CPU: 36213.1, 0.0083653/step Wall: 36213.1, 0.0083653/step, 11.134 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45208500 1842.2885 10415.5782 6869.4828 79.4835 -68101.3777 -401.8864 0.0000 0.0000 21823.8090 -27472.6222 308.4033 -49296.4311 -27310.5053 309.5428 15.8538 27.6541 310895.4196 4.1839 4.8191 PRESSURE: 45209000 -60.8016 172.606 -398.68 172.606 -89.1876 96.4426 -398.68 96.4426 -114.605 GPRESSURE: 45209000 88.085 177.863 -373.702 134.273 -40.5994 -66.8053 -365.617 272.385 -220.887 PRESSAVG: 45209000 12.008 -36.984 11.8702 -36.984 -1.50403 45.3241 11.8702 45.3241 -25.0485 GPRESSAVG: 45209000 10.6159 -37.8198 9.23891 -38.3954 -1.67468 45.0476 12.515 46.2052 -24.6332 TIMING: 45209000 CPU: 36217.3, 0.00833613/step Wall: 36217.3, 0.00833613/step, 11.094 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45209000 1834.0244 10320.0912 6820.3811 84.7411 -67529.4743 -776.6323 0.0000 0.0000 21791.5089 -27455.3598 307.9468 -49246.8687 -27287.4070 309.5177 -88.1980 -57.8006 311849.7126 -4.8482 -5.2307 PRESSURE: 45209500 -631.508 -20.3097 30.4519 -20.3097 -2.64602 -28.6987 30.4519 -28.6987 -292.533 GPRESSURE: 45209500 -465.492 -18.1642 -71.6667 -54.1962 0.759734 -21.3534 -0.138354 -14.8883 -406.328 PRESSAVG: 45209500 22.2588 -27.6975 13.3245 -27.6975 -84.1045 34.2971 13.3245 34.2971 -5.15661 GPRESSAVG: 45209500 21.5202 -27.1887 14.4152 -26.7551 -83.9567 34.2956 11.6243 32.1329 -3.6328 TIMING: 45209500 CPU: 36221.5, 0.00833803/step Wall: 36221.5, 0.00833803/step, 11.0954 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45209500 1862.0649 10422.8556 6939.5204 76.9294 -67819.6236 -700.6088 0.0000 0.0000 22001.8623 -27216.9999 310.9194 -49218.8622 -27042.5146 309.8855 -308.8954 -290.3532 311950.1550 -22.3341 -22.0231 LDB: ============= START OF LOAD BALANCING ============== 36227.1 LDB: ============== END OF LOAD BALANCING =============== 36227.1 LDB: =============== DONE WITH MIGRATION ================ 36227.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36227.4 LDB: Largest compute 2959 load 0.038029 is 12.8% of average load 0.296819 LDB: Average compute 0.010233 is 3.4% of average load 0.296819 LDB: TIME 36227.4 LOAD: AVG 0.296819 MAX 0.322004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36227.4 LOAD: AVG 0.296819 MAX 0.322004 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36227.4 LOAD: AVG 0.296819 MAX 0.31286 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36227.4 LDB: =============== DONE WITH MIGRATION ================ 36227.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45210000 WRITING COORDINATES TO RESTART FILE AT STEP 45210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45210000 -644.384 -333.905 286.825 -333.905 -181.15 -303.372 286.825 -303.372 -277.473 GPRESSURE: 45210000 -537.222 -225.013 341.583 -265.739 -42.7538 -465.79 84.6893 -201.336 -478.805 PRESSAVG: 45210000 12.0994 -8.78923 10.7808 -8.78923 26.7846 31.9284 10.7808 31.9284 11.3759 GPRESSAVG: 45210000 12.8541 -6.94687 10.9705 -9.17427 28.6398 32.8173 10.1051 31.4569 11.6151 TIMING: 45210000 CPU: 36225.7, 0.00839009/step Wall: 36225.7, 0.0083901/step, 11.1635 hours remaining, 3845.535156 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: 45210000 1872.9564 10407.3265 6905.3728 89.1690 -67539.6277 -868.0064 0.0000 0.0000 21959.1398 -27173.6697 310.3157 -49132.8095 -27007.4511 311.2497 -367.6689 -352.9269 310639.0017 16.7533 17.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45210000 PRESSURE: 45210500 -280.466 -405.866 -12.8521 -405.866 395.669 -152.679 -12.8521 -152.679 210.686 GPRESSURE: 45210500 -209.813 -381.08 -92.5906 -342.092 236.817 -83.4153 -204.325 -114.683 319.305 PRESSAVG: 45210500 -66.79 1.83997 -7.84093 1.83997 -8.2245 -30.7332 -7.84093 -30.7332 -29.7265 GPRESSAVG: 45210500 -66.7582 0.599071 -7.18476 3.18616 -9.59386 -30.9014 -8.70821 -33.3111 -30.2761 TIMING: 45210500 CPU: 36229.8, 0.008338/step Wall: 36229.8, 0.008338/step, 11.093 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45210500 1866.3249 10436.5710 6905.6677 73.3393 -67564.3647 -921.9884 0.0000 0.0000 21885.4831 -27318.9671 309.2748 -49204.4502 -27146.0010 310.0135 108.6297 115.4363 311186.4813 -34.9137 -35.5427 PRESSURE: 45211000 -192.905 96.0636 77.4036 96.0636 -336.419 328.018 77.4036 328.018 -687.527 GPRESSURE: 45211000 -102.731 -80.2859 138.704 169.314 -255.124 268.428 -65.8506 318.943 -834.564 PRESSAVG: 45211000 -9.89606 7.08689 16.4266 7.08689 13.3938 -4.3632 16.4266 -4.3632 25.9851 GPRESSAVG: 45211000 -11.2143 8.28455 16.4853 8.59635 13.5109 -6.78676 17.7089 -3.58969 27.0344 TIMING: 45211000 CPU: 36234, 0.00829467/step Wall: 36234, 0.00829467/step, 11.0342 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45211000 1908.5668 10255.0248 6880.9787 88.6443 -67702.1294 -692.9179 0.0000 0.0000 21898.1127 -27363.7201 309.4533 -49261.8328 -27191.6679 310.6769 -405.6170 -397.4730 310440.1163 9.8276 9.7770 PRESSURE: 45211500 -215.668 -278.083 299.827 -278.083 359.686 301.791 299.827 301.791 864.157 GPRESSURE: 45211500 -71.6147 -233.314 23.4061 -282.384 349.769 253.583 301.504 392.48 825.35 PRESSAVG: 45211500 -13.2168 -45.8201 -8.41292 -45.8201 83.1319 -55.0316 -8.41292 -55.0316 25.4388 GPRESSAVG: 45211500 -12.5771 -47.9146 -10.234 -46.6828 83.286 -53.9254 -8.35585 -57.5365 26.2148 TIMING: 45211500 CPU: 36238.1, 0.00828512/step Wall: 36238.1, 0.00828512/step, 11.0204 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45211500 1839.2181 10314.8410 6862.2134 92.2263 -67788.1152 -615.0056 0.0000 0.0000 21893.7395 -27400.8824 309.3915 -49294.6220 -27226.3896 309.8924 336.0586 367.8346 310249.2148 31.7846 32.3079 LDB: ============= START OF LOAD BALANCING ============== 36240.4 LDB: ============== END OF LOAD BALANCING =============== 36240.4 LDB: =============== DONE WITH MIGRATION ================ 36240.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36240.7 LDB: Largest compute 3186 load 0.037439 is 12.6% of average load 0.297001 LDB: Average compute 0.010226 is 3.4% of average load 0.297001 LDB: TIME 36240.7 LOAD: AVG 0.297001 MAX 0.31811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36240.7 LOAD: AVG 0.297001 MAX 0.31811 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36240.7 LOAD: AVG 0.297001 MAX 0.313128 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36240.7 LDB: =============== DONE WITH MIGRATION ================ 36240.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45212000 -223.476 -11.1788 -197.542 -11.1788 20.1107 61.0101 -197.542 61.0101 -67.9797 GPRESSURE: 45212000 -89.9124 -203.049 -179.13 -80.4213 -224.029 145.99 -160.893 181.195 126.467 PRESSAVG: 45212000 6.46704 -22.24 -50.9925 -22.24 14.4471 3.51587 -50.9925 3.51587 23.9724 GPRESSAVG: 45212000 7.05223 -22.4743 -49.2159 -22.2443 14.1596 4.19843 -50.5742 2.69476 24.7864 TIMING: 45212000 CPU: 36242.3, 0.00834821/step Wall: 36242.3, 0.00834821/step, 11.1031 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45212000 1854.6927 10262.9635 6797.8790 84.8313 -67869.1875 -365.6120 0.0000 0.0000 21750.3850 -27484.0480 307.3657 -49234.4330 -27323.9688 309.1613 -90.4483 -62.4916 312276.3312 14.9622 15.3327 PRESSURE: 45212500 -172.153 -362.588 473.294 -362.588 -532.561 -35.1854 473.294 -35.1854 81.4247 GPRESSURE: 45212500 -109.728 -244.319 346.987 -462.671 -413.719 -86.1747 387.726 -23.8587 -9.59513 PRESSAVG: 45212500 48.0271 3.67008 -9.30909 3.67008 -30.882 -2.00522 -9.30909 -2.00522 42.0809 GPRESSAVG: 45212500 46.6952 3.00932 -10.9919 3.3929 -30.8335 -1.3106 -10.6498 -2.12389 42.8382 TIMING: 45212500 CPU: 36246.5, 0.00831212/step Wall: 36246.5, 0.00831212/step, 11.054 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45212500 1852.4465 10380.0002 6859.9668 89.9798 -67730.3940 -622.3457 0.0000 0.0000 22041.2124 -27129.1340 311.4755 -49170.3464 -26946.1128 309.7438 -207.7633 -177.6809 311812.5978 19.7420 19.5666 PRESSURE: 45213000 559.411 30.1687 -262.952 30.1687 427.579 319.95 -262.952 319.95 -58.8525 GPRESSURE: 45213000 410.91 4.38428 -382.731 189.298 522.174 302.774 -175.342 -83.1675 64.3979 PRESSAVG: 45213000 -37.3449 -56.4286 -24.593 -56.4286 71.4992 2.0197 -24.593 2.0197 2.04479 GPRESSAVG: 45213000 -36.499 -55.4398 -23.6251 -56.6904 70.2079 3.65459 -24.6204 3.70145 1.79845 TIMING: 45213000 CPU: 36250.6, 0.00832598/step Wall: 36250.6, 0.00832598/step, 11.0712 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45213000 1879.6369 10301.8861 6806.3032 92.1431 -67545.4425 -765.4691 0.0000 0.0000 22115.6879 -27115.2544 312.5280 -49230.9423 -26935.4615 311.9551 309.3792 332.4939 311439.2943 12.0664 11.8358 LDB: ============= START OF LOAD BALANCING ============== 36253.7 LDB: ============== END OF LOAD BALANCING =============== 36253.7 LDB: =============== DONE WITH MIGRATION ================ 36253.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36254 LDB: Largest compute 90 load 0.035727 is 12.0% of average load 0.297154 LDB: Average compute 0.010226 is 3.4% of average load 0.297154 LDB: TIME 36254 LOAD: AVG 0.297154 MAX 0.32186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36254 LOAD: AVG 0.297154 MAX 0.32186 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36254 LOAD: AVG 0.297154 MAX 0.312574 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36254 LDB: =============== DONE WITH MIGRATION ================ 36254 Info: useSync: 1 useProxySync: 0 PRESSURE: 45213500 -135.33 156.074 -123.144 156.074 475.046 92.0505 -123.144 92.0505 76.7539 GPRESSURE: 45213500 -63.4714 129.069 -123.742 131.482 401.941 58.6875 -156.786 319.599 115.013 PRESSAVG: 45213500 16.4002 5.78446 -24.301 5.78446 4.57804 56.632 -24.301 56.632 21.5138 GPRESSAVG: 45213500 15.3257 5.00539 -24.4798 5.7112 5.05664 56.7885 -24.1659 56.9934 21.7957 TIMING: 45213500 CPU: 36254.8, 0.0083778/step Wall: 36254.8, 0.0083778/step, 11.139 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45213500 1888.9427 10319.4947 6841.1189 93.3198 -67589.3118 -582.6309 0.0000 0.0000 21939.9119 -27089.1548 310.0440 -49029.0667 -26916.2196 311.4452 138.8233 151.1607 310421.2403 14.1640 14.0594 PRESSURE: 45214000 -303.82 117.415 165.991 117.415 -458.477 209.791 165.991 209.791 393.736 GPRESSURE: 45214000 -242.756 192.636 69.6366 -2.27162 -305.749 187.566 171.88 335.298 163.815 PRESSAVG: 45214000 -80.9341 1.98528 40.3171 1.98528 -6.94708 -10.4062 40.3171 -10.4062 15.7104 GPRESSAVG: 45214000 -80.8768 0.962212 40.5156 2.16072 -9.78552 -10.6144 40.6514 -9.56516 16.8938 TIMING: 45214000 CPU: 36259, 0.00837671/step Wall: 36259, 0.00837671/step, 11.1364 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45214000 1894.5023 10214.0296 6880.7358 80.9092 -67397.7003 -855.9509 0.0000 0.0000 21882.6208 -27300.8535 309.2344 -49183.4743 -27123.7471 310.2942 -122.8536 -128.2300 310341.8077 -24.0569 -24.5895 PRESSURE: 45214500 -409.516 -286.526 -300.139 -286.526 -388.808 -94.4045 -300.139 -94.4045 -310.09 GPRESSURE: 45214500 -368.006 -438.213 -175.863 -221.964 -299.576 -87.7432 -250.195 1.30565 -330.58 PRESSAVG: 45214500 18.9312 5.67877 -0.844735 5.67877 -77.32 -66.4816 -0.844735 -66.4816 17.5264 GPRESSAVG: 45214500 19.2943 5.51829 -0.946896 4.59845 -76.5144 -69.5582 -0.146286 -65.9663 17.8776 TIMING: 45214500 CPU: 36263.2, 0.00831749/step Wall: 36263.2, 0.00831749/step, 11.0565 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45214500 1827.4475 10280.7264 6897.3847 84.7265 -67651.5040 -818.7655 0.0000 0.0000 22127.3933 -27252.5912 312.6934 -49379.9845 -27077.4585 309.7632 -369.4713 -332.7209 311091.6912 -13.6208 -13.1142 LDB: ============= START OF LOAD BALANCING ============== 36267 LDB: ============== END OF LOAD BALANCING =============== 36267 LDB: =============== DONE WITH MIGRATION ================ 36267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36267.4 LDB: Largest compute 952 load 0.039980 is 13.5% of average load 0.296884 LDB: Average compute 0.010218 is 3.4% of average load 0.296884 LDB: TIME 36267.4 LOAD: AVG 0.296884 MAX 0.324053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36267.4 LOAD: AVG 0.296884 MAX 0.324053 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36267.4 LOAD: AVG 0.296884 MAX 0.313027 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36267.4 LDB: =============== DONE WITH MIGRATION ================ 36267.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45215000 WRITING COORDINATES TO RESTART FILE AT STEP 45215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45215000 147.636 55.9255 -122.523 55.9255 -271.088 331.208 -122.523 331.208 146.128 GPRESSURE: 45215000 158.871 -142.294 -311.461 306.283 -204.316 235.023 -152.02 154.779 100.255 PRESSAVG: 45215000 -70.9803 -14.3477 -15.1305 -14.3477 51.2378 -35.5374 -15.1305 -35.5374 15.5982 GPRESSAVG: 45215000 -71.0989 -14.2701 -14.0032 -14.2636 50.7298 -34.9576 -16.8054 -34.7741 15.6467 TIMING: 45215000 CPU: 36267.3, 0.00836114/step Wall: 36267.3, 0.00836114/step, 11.1134 hours remaining, 3845.535156 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: 45215000 1882.9434 10402.6250 6827.3989 90.7883 -67752.9457 -649.2469 0.0000 0.0000 22045.1197 -27153.3173 311.5307 -49198.4370 -26978.7471 311.3894 7.5585 18.2698 310525.9364 -1.3814 -1.5741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45215000 PRESSURE: 45215500 104.216 22.7647 -100.12 22.7647 290.137 36.4741 -100.12 36.4741 237.057 GPRESSURE: 45215500 38.5675 101.838 -90.5918 -16.8048 399.436 120.772 -225.839 -45.039 261.476 PRESSAVG: 45215500 -16.9898 -62.1956 42.8979 -62.1956 -14.4903 -64.8123 42.8979 -64.8123 -28.1403 GPRESSAVG: 45215500 -17.5747 -61.6488 40.9265 -63.0675 -12.1886 -65.2026 42.5892 -67.0249 -27.3629 TIMING: 45215500 CPU: 36271.5, 0.00829255/step Wall: 36271.5, 0.00829255/step, 11.021 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45215500 1875.5547 10404.7507 6846.4785 81.3667 -67644.5476 -680.1469 0.0000 0.0000 22017.9928 -27098.5510 311.1474 -49116.5438 -26924.8393 310.7601 210.4699 233.1598 311093.3289 -19.8734 -19.0421 PRESSURE: 45216000 202.869 177.769 -34.7726 177.769 394.382 308.458 -34.7726 308.458 -512.222 GPRESSURE: 45216000 218.316 28.5665 -10.3117 134.615 411.417 238.668 -1.83201 234.054 -380.744 PRESSAVG: 45216000 22.6514 13.954 -24.1679 13.954 -1.32869 -83.6076 -24.1679 -83.6076 49.9963 GPRESSAVG: 45216000 23.5499 11.9746 -22.3381 15.7364 -1.51158 -82.7369 -22.2082 -83.0477 49.1449 TIMING: 45216000 CPU: 36275.7, 0.00836041/step Wall: 36275.7, 0.00836041/step, 11.1101 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45216000 1856.2318 10347.2410 6880.5342 72.9578 -67727.5460 -651.8903 0.0000 0.0000 22039.1747 -27183.2968 311.4467 -49222.4715 -27007.3981 311.9279 28.3431 82.9964 309647.1367 23.7730 23.7277 LDB: ============= START OF LOAD BALANCING ============== 36280.4 LDB: ============== END OF LOAD BALANCING =============== 36280.4 LDB: =============== DONE WITH MIGRATION ================ 36280.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36280.8 LDB: Largest compute 754 load 0.039129 is 13.2% of average load 0.296850 LDB: Average compute 0.010212 is 3.4% of average load 0.296850 LDB: TIME 36280.8 LOAD: AVG 0.29685 MAX 0.321968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36280.8 LOAD: AVG 0.29685 MAX 0.321968 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36280.8 LOAD: AVG 0.29685 MAX 0.312531 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36280.8 LDB: =============== DONE WITH MIGRATION ================ 36280.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45216500 14.3118 -141.59 29.939 -141.59 492.641 117.216 29.939 117.216 191.403 GPRESSURE: 45216500 202.011 91.3922 -58.3257 -64.2381 329.929 19.5586 -225.369 85.2641 236.014 PRESSAVG: 45216500 -11.5831 -29.122 -7.42367 -29.122 -67.8528 36.939 -7.42367 36.939 29.835 GPRESSAVG: 45216500 -10.792 -29.7803 -8.73677 -27.891 -69.9907 35.367 -6.09471 39.7113 31.1209 TIMING: 45216500 CPU: 36279.9, 0.00838418/step Wall: 36279.9, 0.00838418/step, 11.1405 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45216500 1855.0952 10439.6027 6830.0031 87.2152 -67706.7685 -650.9271 0.0000 0.0000 21798.0855 -27347.6940 308.0398 -49145.7794 -27177.6307 311.0964 232.7852 255.9844 311116.1358 -16.5336 -16.5539 PRESSURE: 45217000 -3.32941 -68.6538 -23.0548 -68.6538 365.512 110.889 -23.0548 110.889 -265.895 GPRESSURE: 45217000 134.498 -299.693 48.4099 80.0783 346.008 118.631 -138.046 186.7 -277.709 PRESSAVG: 45217000 -65.6722 -2.45734 -35.5214 -2.45734 35.8507 8.74865 -35.5214 8.74865 -21.2355 GPRESSAVG: 45217000 -68.5412 -2.95785 -33.4355 -2.127 36.3276 8.42132 -37.7101 8.74038 -23.0889 TIMING: 45217000 CPU: 36284, 0.00836306/step Wall: 36284, 0.00836306/step, 11.1113 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45217000 1881.7061 10335.9359 6860.3908 81.2090 -67785.8367 -615.6804 0.0000 0.0000 22060.3656 -27181.9097 311.7462 -49242.2753 -27001.1334 311.0391 32.0959 67.5992 310538.6459 -17.0190 -18.4342 PRESSURE: 45217500 875.474 91.0774 171.459 91.0774 -206.483 225.732 171.459 225.732 235.546 GPRESSURE: 45217500 776.267 13.8096 139.617 255.869 -171.491 275.604 152.438 231.95 315.539 PRESSAVG: 45217500 20.641 15.515 -34.5126 15.515 19.0167 62.6953 -34.5126 62.6953 -6.82869 GPRESSAVG: 45217500 19.112 16.2528 -35.3479 13.8157 19.1379 63.3246 -34.127 62.6851 -6.51144 TIMING: 45217500 CPU: 36288.2, 0.00835003/step Wall: 36288.2, 0.00835003/step, 11.0928 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45217500 1888.4532 10451.6334 6779.9839 70.5457 -67642.5772 -683.8978 0.0000 0.0000 21910.0044 -27225.8544 309.6213 -49135.8588 -27057.0134 311.1018 301.5123 306.7719 310107.2829 10.9430 10.5795 LDB: ============= START OF LOAD BALANCING ============== 36293.8 LDB: ============== END OF LOAD BALANCING =============== 36293.8 LDB: =============== DONE WITH MIGRATION ================ 36293.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36294.1 LDB: Largest compute 103 load 0.037506 is 12.7% of average load 0.296139 LDB: Average compute 0.010199 is 3.4% of average load 0.296139 LDB: TIME 36294.1 LOAD: AVG 0.296139 MAX 0.322735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36294.1 LOAD: AVG 0.296139 MAX 0.322735 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36294.1 LOAD: AVG 0.296139 MAX 0.312299 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36294.1 LDB: =============== DONE WITH MIGRATION ================ 36294.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45218000 -740.538 21.4624 52.3196 21.4624 -264.338 -258.203 52.3196 -258.203 -683.182 GPRESSURE: 45218000 -649.913 -29.6055 192.778 -302.434 -292.855 -108.974 135.442 -97.8862 -707.907 PRESSAVG: 45218000 -8.69236 -37.5408 -14.0375 -37.5408 53.1438 36.6075 -14.0375 36.6075 31.2718 GPRESSAVG: 45218000 -8.50779 -36.8735 -14.2596 -37.1918 53.9477 35.3843 -15.6515 38.0261 30.7234 TIMING: 45218000 CPU: 36292.4, 0.00838985/step Wall: 36292.4, 0.00838985/step, 11.1445 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45218000 1869.2135 10238.5658 6852.8034 87.9712 -67477.4964 -857.4205 0.0000 0.0000 21978.2017 -27308.1613 310.5851 -49286.3630 -27142.8142 310.4329 -562.6863 -550.2251 311723.3056 25.2410 25.3878 PRESSURE: 45218500 -269.371 -380.542 -41.8836 -380.542 114.259 -13.1851 -41.8836 -13.1851 -461.153 GPRESSURE: 45218500 -224.762 -315.426 -38.2016 -270.246 207.594 -74.6155 -175.878 3.17645 -492.448 PRESSAVG: 45218500 -18.9304 27.4104 8.61303 27.4104 -22.7535 -64.2827 8.61303 -64.2827 -13.102 GPRESSAVG: 45218500 -18.6311 26.9517 9.90752 29.9534 -24.8551 -61.9441 7.95848 -63.9725 -14.5739 TIMING: 45218500 CPU: 36296.6, 0.00832175/step Wall: 36296.6, 0.00832175/step, 11.0529 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45218500 1830.6734 10325.8367 6825.9693 77.4154 -67680.5450 -651.2969 0.0000 0.0000 21864.1052 -27407.8418 308.9727 -49271.9471 -27241.5696 310.2333 -205.4216 -169.8720 312194.2120 -18.2620 -19.3534 PRESSURE: 45219000 -22.9097 111.296 9.22662 111.296 -283.382 335.287 9.22662 335.287 -140.562 GPRESSURE: 45219000 164.124 81.5639 6.38236 135.627 -238.893 292.585 -43.9891 325.629 -256.006 PRESSAVG: 45219000 2.60396 -8.56342 -60.2798 -8.56342 -24.0221 -5.73364 -60.2798 -5.73364 -6.70816 GPRESSAVG: 45219000 2.15723 -10.4724 -60.1679 -8.92304 -26.0547 -5.96542 -59.9219 -8.91241 -7.05785 TIMING: 45219000 CPU: 36300.7, 0.00833464/step Wall: 36300.7, 0.00833464/step, 11.0689 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45219000 1891.7197 10443.0301 6877.9318 81.5024 -68013.6339 -432.9800 0.0000 0.0000 22099.4873 -27052.9425 312.2990 -49152.4298 -26877.6965 311.0545 -148.9511 -110.2585 311746.7380 -9.3754 -10.3184 PRESSURE: 45219500 394.455 -197.829 361.821 -197.829 72.6874 -117.44 361.821 -117.44 -592.745 GPRESSURE: 45219500 309.732 -74.6345 250.959 -151.967 85.7405 -8.48745 366.849 9.07937 -482.06 PRESSAVG: 45219500 -16.2951 -23.7879 -47.6795 -23.7879 -12.5115 -12.5863 -47.6795 -12.5863 -9.19334 GPRESSAVG: 45219500 -16.4141 -25.0613 -46.5513 -24.3478 -10.8839 -12.3248 -45.576 -10.7985 -8.44022 TIMING: 45219500 CPU: 36304.9, 0.00829395/step Wall: 36304.9, 0.00829395/step, 11.0137 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45219500 1861.6949 10372.0835 6824.2638 79.6531 -67898.4861 -556.4312 0.0000 0.0000 21902.1556 -27415.0665 309.5104 -49317.2221 -27250.2358 311.1441 -41.8676 -28.8625 311431.8331 -12.6666 -11.9127 LDB: ============= START OF LOAD BALANCING ============== 36307.1 LDB: ============== END OF LOAD BALANCING =============== 36307.1 LDB: =============== DONE WITH MIGRATION ================ 36307.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36307.5 LDB: Largest compute 1114 load 0.038276 is 12.9% of average load 0.296582 LDB: Average compute 0.010218 is 3.4% of average load 0.296582 LDB: TIME 36307.5 LOAD: AVG 0.296582 MAX 0.325479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36307.5 LOAD: AVG 0.296582 MAX 0.325479 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36307.5 LOAD: AVG 0.296582 MAX 0.31268 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36307.5 LDB: =============== DONE WITH MIGRATION ================ 36307.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45220000 WRITING COORDINATES TO RESTART FILE AT STEP 45220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45220000 459.058 38.343 -248.13 38.343 612.53 -348.019 -248.13 -348.019 -97.0884 GPRESSURE: 45220000 395.79 7.69457 -286.317 -6.25938 616.581 -252.711 -356.476 -322.454 -38.6575 PRESSAVG: 45220000 -27.0027 -51.7959 -2.31284 -51.7959 6.26626 -13.8323 -2.31284 -13.8323 13.8047 GPRESSAVG: 45220000 -27.7854 -49.5957 -3.93153 -49.6186 6.97211 -14.5388 -2.75354 -14.069 15.3435 TIMING: 45220000 CPU: 36309.2, 0.00852762/step Wall: 36309.2, 0.00852762/step, 11.3228 hours remaining, 3845.535156 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: 45220000 1839.9473 10327.4812 6856.9822 90.3102 -67905.4010 -396.5652 0.0000 0.0000 21809.3797 -27377.8656 308.1994 -49187.2453 -27215.6858 309.4934 324.8334 324.5712 311701.5754 -2.3106 -1.8233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45220000 PRESSURE: 45220500 623.869 -139.246 481.175 -139.246 100.396 -453.623 481.175 -453.623 104.884 GPRESSURE: 45220500 664.525 111.095 314.602 -98.2866 99.2751 -343.985 594.348 -382.997 73.694 PRESSAVG: 45220500 51.5207 0.0204134 29.5405 0.0204134 31.4325 -28.5278 29.5405 -28.5278 -7.24934 GPRESSAVG: 45220500 51.2948 -0.668402 28.2872 -1.53556 30.4227 -28.3595 28.763 -29.5108 -7.30313 TIMING: 45220500 CPU: 36313.3, 0.00834685/step Wall: 36313.3, 0.00834685/step, 11.0816 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45220500 1880.9886 10376.1421 6895.1415 75.9549 -67872.4604 -686.5964 0.0000 0.0000 21977.1459 -27353.6837 310.5701 -49330.8297 -27188.2337 309.0364 276.3831 279.1646 308488.9977 25.2346 24.8048 PRESSURE: 45221000 315.519 145.488 -191.467 145.488 81.2194 -60.0054 -191.467 -60.0054 -95.0411 GPRESSURE: 45221000 375.062 290.341 -182.743 22.6125 38.1616 54.8978 -142.178 -27.0699 -2.28838 PRESSAVG: 45221000 0.425964 23.6899 71.9767 23.6899 35.1439 20.6786 71.9767 20.6786 6.87461 GPRESSAVG: 45221000 0.536238 23.6532 71.216 25.0465 36.5685 21.2705 72.3658 19.8161 8.49631 TIMING: 45221000 CPU: 36317.5, 0.00836102/step Wall: 36317.5, 0.00836102/step, 11.0993 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45221000 1928.1044 10404.6766 6837.0924 93.2060 -67700.8440 -716.3534 0.0000 0.0000 21780.3610 -27373.7571 307.7893 -49154.1180 -27196.0143 309.1898 100.5658 136.9785 310036.1941 14.1482 15.2003 LDB: ============= START OF LOAD BALANCING ============== 36320.6 LDB: ============== END OF LOAD BALANCING =============== 36320.6 LDB: =============== DONE WITH MIGRATION ================ 36320.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36320.9 LDB: Largest compute 138 load 0.037959 is 12.8% of average load 0.296928 LDB: Average compute 0.010248 is 3.5% of average load 0.296928 LDB: TIME 36320.9 LOAD: AVG 0.296928 MAX 0.323923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36320.9 LOAD: AVG 0.296928 MAX 0.323923 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36320.9 LOAD: AVG 0.296928 MAX 0.312179 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36320.9 LDB: =============== DONE WITH MIGRATION ================ 36320.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45221500 585.456 275.975 92.5798 275.975 283.44 -130.809 92.5798 -130.809 -14.8088 GPRESSURE: 45221500 595.502 229.295 79.4917 182.078 316.914 -144.18 -82.5882 223.216 27.778 PRESSAVG: 45221500 -23.4677 40.2268 -41.0356 40.2268 56.7749 -3.24472 -41.0356 -3.24472 7.9649 GPRESSAVG: 45221500 -23.6217 39.4795 -40.8169 38.4378 55.1099 -3.59942 -40.939 -1.54823 7.8889 TIMING: 45221500 CPU: 36321.7, 0.00840349/step Wall: 36321.7, 0.00840349/step, 11.1545 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45221500 1862.1118 10424.4442 6886.6409 77.2156 -67738.6424 -696.8867 0.0000 0.0000 21995.4261 -27189.6905 310.8285 -49185.1166 -27017.4908 310.0324 284.6959 313.3977 310253.2508 13.7574 13.1257 PRESSURE: 45222000 318.758 226.964 -151.449 226.964 -135.476 -214.424 -151.449 -214.424 187.291 GPRESSURE: 45222000 231.133 126.885 76.9368 469.443 -2.48498 -63.5491 -211.632 -200.024 212.958 PRESSAVG: 45222000 -43.0636 58.9157 33.5292 58.9157 7.29648 -0.405772 33.5292 -0.405772 23.3036 GPRESSAVG: 45222000 -41.9666 58.3902 32.2208 61.3887 8.46977 2.30684 35.6387 -1.3688 25.7656 TIMING: 45222000 CPU: 36325.9, 0.00837812/step Wall: 36325.9, 0.00837812/step, 11.1196 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45222000 1908.4917 10373.3342 6900.8523 76.1427 -67753.0832 -683.5636 0.0000 0.0000 22021.9278 -27155.8981 311.2030 -49177.8259 -26983.9642 311.4551 123.5245 147.2022 311185.7234 -4.1545 -2.5771 PRESSURE: 45222500 -277.141 78.794 484.246 78.794 272.674 -149.194 484.246 -149.194 -380.513 GPRESSURE: 45222500 -264.286 44.4006 441.136 -302.687 346.267 -145.405 457.13 -90.6124 -427.041 PRESSAVG: 45222500 -24.1103 44.9627 13.1214 44.9627 60.8275 -23.2285 13.1214 -23.2285 17.7627 GPRESSAVG: 45222500 -23.3899 44.7354 12.5744 46.3143 62.3492 -23.3578 11.6007 -24.4848 16.4812 TIMING: 45222500 CPU: 36330.1, 0.00833025/step Wall: 36330.1, 0.00833026/step, 11.0549 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45222500 1884.6883 10429.3634 6813.1571 67.2527 -67514.0957 -824.1380 0.0000 0.0000 21795.8685 -27347.9037 308.0084 -49143.7721 -27183.0787 309.4227 -128.3267 -115.0201 311233.6602 18.1600 18.4802 LDB: ============= START OF LOAD BALANCING ============== 36334 LDB: ============== END OF LOAD BALANCING =============== 36334 LDB: =============== DONE WITH MIGRATION ================ 36334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36334.3 LDB: Largest compute 754 load 0.038622 is 13.1% of average load 0.295920 LDB: Average compute 0.010187 is 3.4% of average load 0.295920 LDB: TIME 36334.3 LOAD: AVG 0.29592 MAX 0.32131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36334.3 LOAD: AVG 0.29592 MAX 0.32131 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36334.3 LOAD: AVG 0.29592 MAX 0.311663 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36334.3 LDB: =============== DONE WITH MIGRATION ================ 36334.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45223000 -247.442 -222.852 25.5618 -222.852 -211.187 534.732 25.5618 534.732 311.492 GPRESSURE: 45223000 -173.311 -186.432 159.519 -171.754 -257.048 415.118 186.221 337.791 315.537 PRESSAVG: 45223000 -24.1392 21.2288 16.5372 21.2288 8.61931 11.7302 16.5372 11.7302 43.6607 GPRESSAVG: 45223000 -24.015 22.0676 15.2017 20.1148 8.53291 11.1282 17.3466 11.3439 42.8461 TIMING: 45223000 CPU: 36334.3, 0.00839015/step Wall: 36334.3, 0.00839015/step, 11.1333 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45223000 1926.5580 10287.1322 6914.3109 81.8728 -67917.9361 -571.3541 0.0000 0.0000 22037.8348 -27241.5814 311.4278 -49279.4163 -27073.4321 310.4258 -49.0455 -38.2742 311229.8158 9.3803 9.1213 PRESSURE: 45223500 -33.3584 349.658 85.1559 349.658 -257.222 208.557 85.1559 208.557 -146.405 GPRESSURE: 45223500 12.2676 157.593 88.1909 295.498 -260.717 209.008 156.522 76.5957 -142.742 PRESSAVG: 45223500 8.94258 11.6424 5.27365 11.6424 -1.45625 -33.1275 5.27365 -33.1275 4.19572 GPRESSAVG: 45223500 5.87816 9.88816 4.90666 9.36803 -1.24789 -32.8931 5.90991 -32.2289 4.66733 TIMING: 45223500 CPU: 36338.4, 0.00834278/step Wall: 36338.4, 0.00834278/step, 11.0692 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45223500 1852.1483 10340.9964 6834.4307 81.6788 -67677.6656 -700.8727 0.0000 0.0000 21919.1913 -27350.0928 309.7512 -49269.2841 -27183.9194 310.2774 -145.6618 -130.3973 311162.5002 3.8940 3.0992 PRESSURE: 45224000 133.375 -91.3594 -156.928 -91.3594 33.4546 -150.919 -156.928 -150.919 362.284 GPRESSURE: 45224000 363.741 -5.59482 -122.138 22.8266 -120.897 -98.2699 -264.66 -247.626 372.499 PRESSAVG: 45224000 60.1147 31.3798 7.22985 31.3798 13.2065 -32.085 7.22985 -32.085 8.46104 GPRESSAVG: 45224000 60.6177 32.306 7.48484 30.5243 11.5995 -32.0895 7.54053 -33.4832 9.36971 TIMING: 45224000 CPU: 36342.6, 0.00832999/step Wall: 36342.6, 0.00832999/step, 11.0511 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45224000 1909.7779 10244.2757 6793.8549 79.6353 -67829.2021 -598.1513 0.0000 0.0000 21927.0389 -27472.7707 309.8621 -49399.8096 -27300.3362 309.6001 176.3711 205.1142 311685.0784 27.2608 27.1956 LDB: ============= START OF LOAD BALANCING ============== 36347.3 LDB: ============== END OF LOAD BALANCING =============== 36347.3 LDB: =============== DONE WITH MIGRATION ================ 36347.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36347.7 LDB: Largest compute 754 load 0.037995 is 12.8% of average load 0.297917 LDB: Average compute 0.010246 is 3.4% of average load 0.297917 LDB: TIME 36347.7 LOAD: AVG 0.297917 MAX 0.321877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36347.7 LOAD: AVG 0.297917 MAX 0.321877 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36347.7 LOAD: AVG 0.297917 MAX 0.314209 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36347.7 LDB: =============== DONE WITH MIGRATION ================ 36347.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45224500 -64.4548 -165.075 162.232 -165.075 -511.679 351.938 162.232 351.938 -318.7 GPRESSURE: 45224500 -193.247 -55.349 0.136828 -34.3836 -510.503 390.467 105.037 430.822 -160.489 PRESSAVG: 45224500 12.1376 9.10598 -60.4212 9.10598 -33.0624 -26.6989 -60.4212 -26.6989 -20.9319 GPRESSAVG: 45224500 12.3413 9.19555 -60.4451 8.49875 -31.8414 -24.8618 -62.0491 -27.6931 -21.8059 TIMING: 45224500 CPU: 36346.8, 0.00835506/step Wall: 36346.8, 0.00835506/step, 11.0832 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45224500 1819.6938 10376.2457 6865.2033 74.8361 -67793.1049 -635.4869 0.0000 0.0000 21901.9046 -27390.7083 309.5069 -49292.6129 -27223.4734 309.5553 -298.2780 -288.0797 310637.0773 -13.9522 -13.7687 WRITING COORDINATES TO DCD FILE AT STEP 45225000 WRITING COORDINATES TO RESTART FILE AT STEP 45225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45225000 218.397 -164.911 -285.29 -164.911 455.967 -143.93 -285.29 -143.93 -171.184 GPRESSURE: 45225000 89.2677 -51.411 -364.11 -112.697 496.295 -31.2361 -231.891 -176.978 -142.603 PRESSAVG: 45225000 -17.2719 50.3057 -91.4354 50.3057 -9.68403 35.992 -91.4354 35.992 -28.4757 GPRESSAVG: 45225000 -17.182 48.3579 -90.5617 49.0708 -11.1339 34.0628 -90.4121 34.9424 -27.41 TIMING: 45225000 CPU: 36351, 0.00839895/step Wall: 36351, 0.00839895/step, 11.1403 hours remaining, 3845.535156 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: 45225000 1832.6685 10486.6165 6815.3663 77.9377 -67720.9170 -612.2366 0.0000 0.0000 21862.8750 -27257.6897 308.9553 -49120.5647 -27082.7830 309.7912 167.7268 147.6534 311384.3434 -18.4772 -18.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45225000 PRESSURE: 45225500 798.257 -93.079 400.544 -93.079 -11.7801 -281.605 400.544 -281.605 172.285 GPRESSURE: 45225500 688.023 35.006 290.798 -238.344 93.0883 -398.528 383.075 -255.456 284.142 PRESSAVG: 45225500 -43.8809 -42.6765 75.1853 -42.6765 39.7289 -6.96559 75.1853 -6.96559 11.4791 GPRESSAVG: 45225500 -44.4844 -42.3454 75.2577 -41.5455 36.1149 -7.01694 74.7159 -4.90683 12.3498 TIMING: 45225500 CPU: 36355.2, 0.00836735/step Wall: 36355.2, 0.00836734/step, 11.0972 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45225500 1844.9803 10319.8248 6820.6525 81.4359 -67586.8601 -630.2381 0.0000 0.0000 22092.8889 -27057.3159 312.2058 -49150.2048 -26883.6326 310.7200 319.5872 355.0844 313281.4376 2.4424 1.3268 LDB: ============= START OF LOAD BALANCING ============== 36360.7 LDB: ============== END OF LOAD BALANCING =============== 36360.7 LDB: =============== DONE WITH MIGRATION ================ 36360.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36361.1 LDB: Largest compute 952 load 0.037628 is 12.7% of average load 0.295871 LDB: Average compute 0.010177 is 3.4% of average load 0.295871 LDB: TIME 36361.1 LOAD: AVG 0.295871 MAX 0.315028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36361.1 LOAD: AVG 0.295871 MAX 0.315028 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36361.1 LOAD: AVG 0.295871 MAX 0.311788 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36361.1 LDB: =============== DONE WITH MIGRATION ================ 36361.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45226000 83.9402 117.609 -151.573 117.609 -319.536 -367.649 -151.573 -367.649 -287.815 GPRESSURE: 45226000 33.3504 125.067 -21.5056 165.181 -224.523 -373.472 -279.546 -259.312 -288.186 PRESSAVG: 45226000 5.64659 11.4107 -9.28166 11.4107 -34.5504 8.63595 -9.28166 8.63595 16.5091 GPRESSAVG: 45226000 4.37611 12.49 -9.51114 12.1288 -35.8393 6.48321 -9.74605 10.2824 14.9265 TIMING: 45226000 CPU: 36359.3, 0.00834513/step Wall: 36359.3, 0.00834513/step, 11.0666 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45226000 1846.7700 10261.2985 6844.8541 85.1460 -67841.7494 -517.4893 0.0000 0.0000 21988.2323 -27332.9378 310.7268 -49321.1701 -27159.6683 310.5564 -174.4702 -159.7860 311493.0825 -4.1316 -5.5122 PRESSURE: 45226500 475.146 -13.937 -201.348 -13.937 82.0167 -263.084 -201.348 -263.084 548.479 GPRESSURE: 45226500 572.466 -14.2361 -305.101 -305.635 143.92 -37.7488 -237.194 -342.15 435.868 PRESSAVG: 45226500 42.5127 26.6258 -59.0329 26.6258 -0.131215 61.736 -59.0329 61.736 12.4734 GPRESSAVG: 45226500 42.444 28.3877 -58.5388 27.0696 -0.876496 63.407 -56.3272 58.2825 15.1023 TIMING: 45226500 CPU: 36363.5, 0.00834155/step Wall: 36363.5, 0.00834155/step, 11.0607 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45226500 1849.6877 10437.2744 6832.0965 93.4845 -67623.7206 -727.7568 0.0000 0.0000 21979.0091 -27159.9252 310.5965 -49138.9343 -26991.6185 310.1141 368.5471 384.0847 311119.3728 18.2849 18.8899 PRESSURE: 45227000 46.4118 -57.591 -25.5755 -57.591 4.80899 0.979792 -25.5755 0.979792 181.907 GPRESSURE: 45227000 -45.3228 81.8233 6.7212 176.081 90.786 37.2831 26.751 -222.627 152.874 PRESSAVG: 45227000 37.477 34.1639 9.41545 34.1639 66.3696 -14.3391 9.41545 -14.3391 -7.82312 GPRESSAVG: 45227000 36.0101 35.2653 8.02039 33.2239 65.4218 -13.4061 6.31981 -16.8925 -8.34697 TIMING: 45227000 CPU: 36367.7, 0.00833021/step Wall: 36367.7, 0.00833021/step, 11.0445 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45227000 1838.7981 10451.8774 6827.3964 93.3907 -67604.5881 -702.6602 0.0000 0.0000 21925.7284 -27170.0572 309.8435 -49095.7856 -27001.2669 310.8865 77.7093 66.1124 311223.4738 32.0078 31.0283 PRESSURE: 45227500 36.0807 262.47 134.167 262.47 -77.4423 -243.613 134.167 -243.613 15.1356 GPRESSURE: 45227500 29.1531 172.459 30.2459 266.577 -98.4782 -132.408 98.2452 -198.239 89.2176 PRESSAVG: 45227500 -19.3703 58.2 34.2251 58.2 -52.481 -77.2926 34.2251 -77.2926 14.9794 GPRESSAVG: 45227500 -19.5145 58.1188 34.3214 56.8051 -53.9777 -80.8587 34.5131 -77.3424 14.7483 TIMING: 45227500 CPU: 36371.8, 0.00825181/step Wall: 36371.8, 0.00825181/step, 10.9394 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45227500 1861.1473 10380.2459 6871.3198 80.2271 -67815.6306 -563.4768 0.0000 0.0000 21915.4411 -27270.7260 309.6982 -49186.1671 -27105.8135 310.8359 -8.7420 6.6308 311044.6782 -18.9573 -19.5813 LDB: ============= START OF LOAD BALANCING ============== 36374 LDB: ============== END OF LOAD BALANCING =============== 36374 LDB: =============== DONE WITH MIGRATION ================ 36374 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36374.4 LDB: Largest compute 138 load 0.037000 is 12.5% of average load 0.296389 LDB: Average compute 0.010200 is 3.4% of average load 0.296389 LDB: TIME 36374.4 LOAD: AVG 0.296389 MAX 0.321494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36374.4 LOAD: AVG 0.296389 MAX 0.321494 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36374.4 LOAD: AVG 0.296389 MAX 0.312516 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36374.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36374.4 PRESSURE: 45228000 54.443 -348.409 103.812 -348.409 -797.644 -59.2 103.812 -59.2 131.964 GPRESSURE: 45228000 -137.182 -365.542 152.544 -361.279 -491.758 -23.4308 -104.038 -54.4793 155.79 PRESSAVG: 45228000 -72.0906 -3.51704 39.7191 -3.51704 -24.6272 -70.4202 39.7191 -70.4202 -14.9168 GPRESSAVG: 45228000 -73.6545 -3.28839 40.2656 -1.25512 -24.7811 -68.6743 39.9334 -69.1203 -14.6446 TIMING: 45228000 CPU: 36376, 0.00841195/step Wall: 36376, 0.00841195/step, 11.1505 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45228000 1900.9333 10199.9460 6868.4443 88.5952 -67601.8425 -635.8532 0.0000 0.0000 21982.2314 -27197.5455 310.6420 -49179.7770 -27026.4388 310.1349 -203.7457 -157.7166 312376.2999 -37.2116 -37.6934 PRESSURE: 45228500 -622.317 -256.882 21.7028 -256.882 359.194 62.6065 21.7028 62.6065 -645.047 GPRESSURE: 45228500 -734.493 -148.822 -102.84 -214.659 473.325 65.2759 -82.1744 -181.768 -549.745 PRESSAVG: 45228500 49.9219 -24.5364 13.8415 -24.5364 -18.0584 -28.7728 13.8415 -28.7728 -29.9424 GPRESSAVG: 45228500 49.0395 -24.6475 13.2315 -23.655 -19.3919 -28.9636 16.1228 -28.5755 -30.5797 TIMING: 45228500 CPU: 36380.2, 0.00842951/step Wall: 36380.2, 0.00842951/step, 11.1726 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45228500 1863.3857 10263.7601 6807.5155 92.2175 -67910.2193 -565.2163 0.0000 0.0000 22248.7067 -27199.8501 314.4077 -49448.5568 -27015.0283 310.3159 -302.7235 -270.3045 310419.7252 0.6404 -0.3107 PRESSURE: 45229000 -722.185 168.695 132.257 168.695 -432.882 150.709 132.257 150.709 143.862 GPRESSURE: 45229000 -719.822 110.752 263.782 274.259 -321.486 265.576 285.27 -53.6284 50.5875 PRESSAVG: 45229000 -12.4948 66.7409 31.1312 66.7409 11.3895 -70.554 31.1312 -70.554 -8.47955 GPRESSAVG: 45229000 -11.3726 66.5638 31.1828 67.3511 13.8052 -70.146 31.1567 -72.1322 -8.93252 TIMING: 45229000 CPU: 36384.4, 0.00840208/step Wall: 36384.4, 0.00840208/step, 11.1351 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45229000 1852.4226 10374.4409 6818.0474 88.8153 -67620.5872 -719.8426 0.0000 0.0000 22153.9126 -27052.7910 313.0681 -49206.7035 -26879.7845 311.8281 -337.0684 -330.2404 310985.7645 -3.1949 -2.1667 LDB: ============= START OF LOAD BALANCING ============== 36387.5 LDB: ============== END OF LOAD BALANCING =============== 36387.5 LDB: =============== DONE WITH MIGRATION ================ 36387.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36387.8 LDB: Largest compute 754 load 0.039057 is 13.2% of average load 0.296869 LDB: Average compute 0.010224 is 3.4% of average load 0.296869 LDB: TIME 36387.8 LOAD: AVG 0.296869 MAX 0.318946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36387.8 LOAD: AVG 0.296869 MAX 0.318946 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36387.8 LOAD: AVG 0.296869 MAX 0.312924 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36387.8 LDB: =============== DONE WITH MIGRATION ================ 36387.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45229500 -805.746 191.456 397.029 191.456 -526.253 -121.522 397.029 -121.522 -503.611 GPRESSURE: 45229500 -589.057 340.536 285.769 230.994 -538.922 -126.754 205.413 -80.6819 -638.111 PRESSAVG: 45229500 -9.71003 53.3934 13.3201 53.3934 -3.42737 -16.7907 13.3201 -16.7907 34.5801 GPRESSAVG: 45229500 -10.2642 52.5479 13.1981 54.3414 -3.26981 -15.3436 13.3284 -16.6748 32.9749 TIMING: 45229500 CPU: 36388.6, 0.00840091/step Wall: 36388.6, 0.00840092/step, 11.1324 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45229500 1957.4934 10465.0405 6835.0068 73.5460 -67409.3185 -819.6817 0.0000 0.0000 22067.2698 -26830.6436 311.8437 -48897.9135 -26658.2239 312.5183 -611.8700 -588.6969 311779.2567 7.1476 6.4803 WRITING COORDINATES TO DCD FILE AT STEP 45230000 WRITING COORDINATES TO RESTART FILE AT STEP 45230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45230000 -177.881 31.9772 124.947 31.9772 325.376 41.3867 124.947 41.3867 188.548 GPRESSURE: 45230000 -106.369 43.0105 88.7862 -52.1666 253.045 -115.908 -67.2718 317.51 293.17 PRESSAVG: 45230000 -67.861 -38.1975 48.3704 -38.1975 3.04292 -71.2695 48.3704 -71.2695 18.5318 GPRESSAVG: 45230000 -68.2777 -39.6246 47.4518 -38.6787 1.78728 -70.9223 49.3098 -71.1842 19.9992 TIMING: 45230000 CPU: 36392.8, 0.00846414/step Wall: 36392.8, 0.00846414/step, 11.215 hours remaining, 3845.535156 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: 45230000 1922.7580 10389.0526 6875.9060 80.7444 -67733.7365 -658.6379 0.0000 0.0000 22027.3294 -27096.5839 311.2793 -49123.9133 -26919.2793 312.4106 112.0144 146.6152 310900.4089 -15.4288 -15.4971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45230000 PRESSURE: 45230500 -168.15 139.999 204.976 139.999 -8.8819 -181.814 204.976 -181.814 226.663 GPRESSURE: 45230500 -182.578 77.9634 202.144 223.858 54.909 -125.558 20.6881 -246.865 206.607 PRESSAVG: 45230500 -56.6193 -29.9567 -48.6833 -29.9567 84.7862 -124.501 -48.6833 -124.501 -16.078 GPRESSAVG: 45230500 -57.2183 -31.2569 -49.1565 -31.9331 82.5771 -123.238 -50.7688 -126.165 -16.0478 TIMING: 45230500 CPU: 36397, 0.00834345/step Wall: 36397, 0.00834345/step, 11.0539 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45230500 1851.8974 10454.1643 6886.9610 77.8871 -68005.7408 -614.4933 0.0000 0.0000 22127.5287 -27221.7956 312.6953 -49349.3243 -27047.7903 311.0250 16.5436 26.3126 312560.5138 4.0296 3.1037 LDB: ============= START OF LOAD BALANCING ============== 36400.9 LDB: ============== END OF LOAD BALANCING =============== 36400.9 LDB: =============== DONE WITH MIGRATION ================ 36400.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36401.3 LDB: Largest compute 1466 load 0.039587 is 13.4% of average load 0.296423 LDB: Average compute 0.010195 is 3.4% of average load 0.296423 LDB: TIME 36401.3 LOAD: AVG 0.296423 MAX 0.321573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36401.3 LOAD: AVG 0.296423 MAX 0.321573 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36401.3 LOAD: AVG 0.296423 MAX 0.312546 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36401.3 LDB: =============== DONE WITH MIGRATION ================ 36401.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45231000 279.003 -96.4661 -286.012 -96.4661 -33.387 -286.344 -286.012 -286.344 683.523 GPRESSURE: 45231000 413.536 -381.391 -312.831 -157.55 -6.20394 -248.815 -260.278 -448.756 602.08 PRESSAVG: 45231000 7.31418 -45.3329 34.2163 -45.3329 -13.4146 2.88839 34.2163 2.88839 -0.280189 GPRESSAVG: 45231000 6.01444 -45.0934 31.4508 -45.6693 -13.7816 0.775296 32.5354 1.7114 -1.15512 TIMING: 45231000 CPU: 36401.2, 0.00838882/step Wall: 36401.2, 0.00838882/step, 11.1129 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45231000 1853.7034 10336.5614 6869.6084 74.2666 -67815.2740 -576.8255 0.0000 0.0000 21894.2798 -27363.6799 309.3991 -49257.9597 -27183.6167 310.3881 309.7128 336.4705 310339.4308 -2.1269 -2.9741 PRESSURE: 45231500 106.568 -49.4282 69.896 -49.4282 -117.004 -243.731 69.896 -243.731 -747.265 GPRESSURE: 45231500 9.48217 -135.632 -26.4893 -321.278 -29.4021 -43.9735 -1.46158 -72.1809 -702.569 PRESSAVG: 45231500 -49.8112 -52.9194 45.5193 -52.9194 50.5218 -53.134 45.5193 -53.134 -27.0638 GPRESSAVG: 45231500 -48.9301 -53.898 47.1938 -51.7185 48.6582 -52.5383 44.834 -53.1724 -27.2695 TIMING: 45231500 CPU: 36405.4, 0.00835148/step Wall: 36405.4, 0.00835148/step, 11.0622 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45231500 1907.7085 10461.3402 6825.7382 96.3019 -67846.5993 -624.7789 0.0000 0.0000 22078.6899 -27101.5994 312.0051 -49180.2893 -26933.5978 311.2429 -252.5671 -240.8297 310462.2855 -8.7844 -9.1805 PRESSURE: 45232000 -2.79272 73.5008 -241.033 73.5008 118.656 -446.996 -241.033 -446.996 -360.256 GPRESSURE: 45232000 87.7079 -89.6974 -221.344 102.454 117.223 -291.261 -80.4901 -379.194 -425.355 PRESSAVG: 45232000 -7.66444 -56.2216 13.7206 -56.2216 48.0944 -7.11061 13.7206 -7.11061 -30.8702 GPRESSAVG: 45232000 -8.99727 -55.7291 13.3415 -59.663 49.4978 -7.73406 14.6247 -6.50153 -29.3168 TIMING: 45232000 CPU: 36409.6, 0.00835791/step Wall: 36409.6, 0.00835791/step, 11.0696 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45232000 1825.8675 10438.1086 6891.5118 89.4505 -67822.1986 -578.8303 0.0000 0.0000 21882.0419 -27274.0487 309.2262 -49156.0907 -27105.3195 310.3219 -81.4642 -73.4746 311983.6314 3.1866 3.7279 LDB: ============= START OF LOAD BALANCING ============== 36414.3 LDB: ============== END OF LOAD BALANCING =============== 36414.3 LDB: =============== DONE WITH MIGRATION ================ 36414.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36414.6 LDB: Largest compute 3190 load 0.039814 is 13.4% of average load 0.296075 LDB: Average compute 0.010200 is 3.4% of average load 0.296075 LDB: TIME 36414.6 LOAD: AVG 0.296075 MAX 0.315603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36414.6 LOAD: AVG 0.296075 MAX 0.315603 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36414.6 LOAD: AVG 0.296075 MAX 0.312274 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36414.6 LDB: =============== DONE WITH MIGRATION ================ 36414.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45232500 277.932 199.645 227.609 199.645 -201.196 -474.981 227.609 -474.981 -720.08 GPRESSURE: 45232500 183.239 66.7964 306.943 285.806 -179.141 -522.382 198.618 -261.068 -592.163 PRESSAVG: 45232500 -56.5727 23.1222 43.9281 23.1222 50.8878 -88.9454 43.9281 -88.9454 -0.664447 GPRESSAVG: 45232500 -56.4623 20.0497 45.3244 23.9646 52.8817 -89.2498 42.8508 -89.4574 -1.34072 TIMING: 45232500 CPU: 36413.8, 0.00838269/step Wall: 36413.8, 0.00838269/step, 11.1012 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45232500 1904.7753 10217.0577 6888.4530 76.0143 -67512.7623 -807.7862 0.0000 0.0000 21925.9268 -27308.3215 309.8463 -49234.2483 -27137.0929 310.1167 -214.4481 -196.0216 311496.7901 -2.1164 -1.6404 PRESSURE: 45233000 -202.432 -195.944 108.272 -195.944 -49.4731 -636.305 108.272 -636.305 398.014 GPRESSURE: 45233000 -77.9444 -144.848 169.679 -203.896 -36.3763 -560.787 -100.247 -587.29 254.268 PRESSAVG: 45233000 -55.8036 20.637 36.4544 20.637 31.4654 16.1686 36.4544 16.1686 16.1464 GPRESSAVG: 45233000 -54.9222 22.3516 36.6614 19.596 32.6685 15.7937 38.1592 15.3781 15.645 TIMING: 45233000 CPU: 36418, 0.00838217/step Wall: 36418, 0.00838217/step, 11.0994 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45233000 1870.7945 10440.0787 6867.3605 76.6011 -67810.7365 -710.7249 0.0000 0.0000 21990.0997 -27276.5269 310.7532 -49266.6266 -27111.1325 311.0463 48.7028 46.6491 310635.0846 -2.7306 -2.2029 PRESSURE: 45233500 658.419 -567.367 139.832 -567.367 539.923 -117.59 139.832 -117.59 46.1201 GPRESSURE: 45233500 700.483 -600.335 124.002 -422.05 558.49 -76.4259 204.204 224.368 98.1912 PRESSAVG: 45233500 -58.1434 -0.834242 20.8003 -0.834242 18.747 -29.1086 20.8003 -29.1086 16.4731 GPRESSAVG: 45233500 -58.0028 -2.01108 21.337 -0.795333 19.9237 -28.6369 19.1595 -27.5007 16.3238 TIMING: 45233500 CPU: 36422.1, 0.00833818/step Wall: 36422.1, 0.00833818/step, 11.04 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45233500 1926.8388 10333.6091 6777.2956 79.2728 -67958.7013 -395.8969 0.0000 0.0000 21964.6209 -27272.9611 310.3931 -49237.5820 -27104.5601 309.6588 414.8207 452.3881 311805.0998 -7.6411 -7.2518 LDB: ============= START OF LOAD BALANCING ============== 36427.7 LDB: ============== END OF LOAD BALANCING =============== 36427.7 LDB: =============== DONE WITH MIGRATION ================ 36427.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36428 LDB: Largest compute 754 load 0.037897 is 12.7% of average load 0.297530 LDB: Average compute 0.010253 is 3.4% of average load 0.297530 LDB: TIME 36428 LOAD: AVG 0.29753 MAX 0.326225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36428 LOAD: AVG 0.29753 MAX 0.326225 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36428.1 LOAD: AVG 0.29753 MAX 0.313844 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36428.1 LDB: =============== DONE WITH MIGRATION ================ 36428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45234000 137.332 -182.047 41.0735 -182.047 -331.017 57.9777 41.0735 57.9777 -158.314 GPRESSURE: 45234000 137.886 -202.798 23.9248 -456.386 -356.507 -110.847 143.465 1.5021 -126.913 PRESSAVG: 45234000 -53.1777 -46.0818 -35.4077 -46.0818 42.4223 23.8023 -35.4077 23.8023 13.0041 GPRESSAVG: 45234000 -54.9744 -44.2954 -36.2409 -46.6335 41.6234 23.0233 -32.8334 21.6288 15.498 TIMING: 45234000 CPU: 36426.3, 0.00840826/step Wall: 36426.3, 0.00840826/step, 11.1316 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45234000 1879.0839 10386.1606 6797.8609 89.7409 -67566.8398 -742.0704 0.0000 0.0000 22126.0268 -27030.0371 312.6741 -49156.0639 -26851.6452 311.1247 -117.3329 -115.1780 310440.1346 0.7496 0.7157 PRESSURE: 45234500 -108.522 14.7063 173.86 14.7063 181.823 -117.587 173.86 -117.587 704.806 GPRESSURE: 45234500 118.829 174.435 197.475 -62.6387 110.3 53.3056 323.863 -160.353 577.104 PRESSAVG: 45234500 -51.8136 14.9454 0.240114 14.9454 29.0399 -16.6615 0.240114 -16.6615 -5.62614 GPRESSAVG: 45234500 -50.4075 17.3882 -1.17966 13.5628 27.7134 -15.1967 1.70414 -17.2944 -7.61054 TIMING: 45234500 CPU: 36430.5, 0.00838001/step Wall: 36430.5, 0.00838001/step, 11.093 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45234500 1828.3684 10292.5759 6840.8798 68.6896 -67769.0119 -697.5065 0.0000 0.0000 22007.9057 -27428.0989 311.0048 -49436.0046 -27252.0132 310.5020 259.3690 268.7447 310497.2935 -9.4666 -10.1015 WRITING COORDINATES TO DCD FILE AT STEP 45235000 WRITING COORDINATES TO RESTART FILE AT STEP 45235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45235000 466.583 -16.44 145.459 -16.44 -435.785 229.872 145.459 229.872 41.6342 GPRESSURE: 45235000 288.107 24.3698 158.714 12.8854 -306.047 240.535 101.304 211.686 155.135 PRESSAVG: 45235000 72.4658 -2.1539 46.8608 -2.1539 5.8224 -0.335481 46.8608 -0.335481 -10.9482 GPRESSAVG: 45235000 71.6809 -4.58505 47.035 -1.40613 4.46486 -0.281353 46.1062 -2.24655 -10.8986 TIMING: 45235000 CPU: 36434.8, 0.00855643/step Wall: 36434.8, 0.00855643/step, 11.3254 hours remaining, 3845.535156 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: 45235000 1832.2644 10270.8307 6817.6155 82.6406 -67945.0546 -439.4870 0.0000 0.0000 22070.8621 -27310.3283 311.8945 -49381.1903 -27135.4152 309.3524 24.1439 45.7317 311908.8378 22.4467 21.7491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45235000 PRESSURE: 45235500 -808.693 -12.3162 -160.722 -12.3162 -218.438 214.048 -160.722 214.048 82.6136 GPRESSURE: 45235500 -639.458 95.364 -293.955 34.6725 -267.523 280.112 -247.679 119.056 38.571 PRESSAVG: 45235500 -55.0309 -34.6312 29.5431 -34.6312 71.4764 42.3271 29.5431 42.3271 -2.25168 GPRESSAVG: 45235500 -54.6082 -33.6346 29.3105 -35.3654 69.8189 42.1737 32.2016 43.2556 -2.73758 TIMING: 45235500 CPU: 36439, 0.00838529/step Wall: 36439, 0.00838529/step, 11.0977 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45235500 1839.9303 10426.0927 6860.6761 102.8091 -67811.5934 -451.1298 0.0000 0.0000 21922.5270 -27110.6880 309.7983 -49033.2150 -26935.1764 311.0337 -314.8390 -289.4701 311317.3366 4.7313 4.1577 LDB: ============= START OF LOAD BALANCING ============== 36441.2 LDB: ============== END OF LOAD BALANCING =============== 36441.2 LDB: =============== DONE WITH MIGRATION ================ 36441.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36441.6 LDB: Largest compute 754 load 0.038871 is 13.1% of average load 0.296086 LDB: Average compute 0.010194 is 3.4% of average load 0.296086 LDB: TIME 36441.6 LOAD: AVG 0.296086 MAX 0.319111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36441.6 LOAD: AVG 0.296086 MAX 0.319111 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36441.6 LOAD: AVG 0.296086 MAX 0.311448 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36441.6 LDB: =============== DONE WITH MIGRATION ================ 36441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45236000 -580.847 -219.046 20.4593 -219.046 -78.9025 -196.52 20.4593 -196.52 19.099 GPRESSURE: 45236000 -579.035 -303.563 67.8778 -142.483 -88.198 -306.684 -127.617 -38.9753 53.4817 PRESSAVG: 45236000 -127.179 -36.4102 22.8784 -36.4102 93.2566 17.4534 22.8784 17.4534 -16.0724 GPRESSAVG: 45236000 -128.663 -35.9659 23.8623 -36.612 93.7341 16.5248 23.1713 17.8765 -15.9227 TIMING: 45236000 CPU: 36443.2, 0.00839709/step Wall: 36443.2, 0.00839709/step, 11.1121 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45236000 1869.2445 10400.7514 6889.3528 88.0076 -67736.1773 -722.4384 0.0000 0.0000 22249.5156 -26961.7438 314.4191 -49211.2594 -26788.9971 312.1206 -213.5500 -204.5837 312094.7752 -16.6648 -16.9507 PRESSURE: 45236500 583.272 435.061 -123.613 435.061 57.7919 -110.924 -123.613 -110.924 235.303 GPRESSURE: 45236500 453.793 244.855 -24.4883 273.71 34.6268 12.2127 -251.239 -10.5524 306.724 PRESSAVG: 45236500 -67.8847 -11.6758 39.9087 -11.6758 72.3727 36.5944 39.9087 36.5944 19.1102 GPRESSAVG: 45236500 -69.3364 -12.1842 39.0076 -11.2425 73.5554 34.689 38.1184 37.405 19.4474 TIMING: 45236500 CPU: 36447.3, 0.00832793/step Wall: 36447.3, 0.00832793/step, 11.0195 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45236500 1856.4689 10344.7188 6834.6963 93.4340 -67584.8271 -558.2232 0.0000 0.0000 22138.3936 -26875.3387 312.8488 -49013.7322 -26700.6835 312.4999 292.1224 265.0480 312609.4366 7.8660 7.8888 PRESSURE: 45237000 -317.473 21.0439 -147.214 21.0439 82.7629 -526.044 -147.214 -526.044 -676.921 GPRESSURE: 45237000 -388.506 -82.2782 -260.174 161.595 61.6496 -494.666 3.00651 -290.102 -498.883 PRESSAVG: 45237000 11.5683 -43.7974 -9.90623 -43.7974 -52.4238 41.61 -9.90623 41.61 -13.605 GPRESSAVG: 45237000 10.2483 -42.2443 -9.88122 -44.4752 -52.6855 42.6272 -8.85408 40.7983 -12.9062 TIMING: 45237000 CPU: 36451.6, 0.00841116/step Wall: 36451.6, 0.00841116/step, 11.1284 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45237000 1865.1436 10363.9977 6829.8216 85.2607 -67683.6448 -703.9351 0.0000 0.0000 21842.3257 -27401.0305 308.6649 -49243.3562 -27231.0487 311.8130 -303.8770 -275.2467 311864.8713 -18.1535 -18.4478 LDB: ============= START OF LOAD BALANCING ============== 36454.6 LDB: ============== END OF LOAD BALANCING =============== 36454.6 LDB: =============== DONE WITH MIGRATION ================ 36454.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36455 LDB: Largest compute 754 load 0.040340 is 13.6% of average load 0.296807 LDB: Average compute 0.010223 is 3.4% of average load 0.296807 LDB: TIME 36455 LOAD: AVG 0.296807 MAX 0.327089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36455 LOAD: AVG 0.296807 MAX 0.327089 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36455 LOAD: AVG 0.296807 MAX 0.312772 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36455 LDB: =============== DONE WITH MIGRATION ================ 36455 Info: useSync: 1 useProxySync: 0 PRESSURE: 45237500 -266.823 201.731 126.363 201.731 679.015 -195.29 126.363 -195.29 -110.183 GPRESSURE: 45237500 -126.259 254.391 41.9628 120.923 678.689 -230.526 351.157 -80.7522 -215.189 PRESSAVG: 45237500 -2.05928 -25.4663 15.7728 -25.4663 55.1842 -7.20167 15.7728 -7.20167 -6.21473 GPRESSAVG: 45237500 -1.75786 -24.5637 16.6122 -24.9549 54.7585 -7.37895 13.609 -6.47061 -6.52491 TIMING: 45237500 CPU: 36455.8, 0.00839447/step Wall: 36455.8, 0.00839447/step, 11.1052 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45237500 1863.9483 10259.4922 6865.7581 80.0352 -67867.8772 -690.1907 0.0000 0.0000 21945.8377 -27542.9964 310.1277 -49488.8341 -27368.0787 308.8073 100.6699 112.4136 310297.4581 15.6367 15.4919 PRESSURE: 45238000 180.131 26.3554 -97.6776 26.3554 -34.9152 -194.764 -97.6776 -194.764 162.1 GPRESSURE: 45238000 218.3 -4.77937 117.917 -40.6009 -11.994 -129.985 -65.2481 11.6546 239.563 PRESSAVG: 45238000 -52.7402 -25.0032 -58.0515 -25.0032 18.8271 62.4306 -58.0515 62.4306 21.8006 GPRESSAVG: 45238000 -52.5448 -25.3933 -57.1881 -24.5113 19.829 62.2087 -58.8405 62.0629 24.8455 TIMING: 45238000 CPU: 36459.9, 0.00837297/step Wall: 36459.9, 0.00837297/step, 11.0756 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45238000 1890.2827 10463.5408 6888.2488 82.2095 -68146.8812 -512.8127 0.0000 0.0000 22012.6318 -27322.7804 311.0716 -49335.4122 -27150.7351 310.1292 102.4385 148.6228 310679.1682 -4.0375 -2.6235 PRESSURE: 45238500 169.182 397.524 -139.665 397.524 266.112 -111.855 -139.665 -111.855 245.235 GPRESSURE: 45238500 408.802 364.123 -21.8857 297.997 175.107 -167.008 -155.125 -100.685 126.952 PRESSAVG: 45238500 -6.94839 -43.0001 -96.9334 -43.0001 19.5283 -22.6051 -96.9334 -22.6051 -21.9715 GPRESSAVG: 45238500 -6.26964 -42.6177 -96.3898 -43.3841 18.7804 -24.3125 -96.176 -22.2885 -22.8657 TIMING: 45238500 CPU: 36464.1, 0.00835334/step Wall: 36464.1, 0.00835334/step, 11.0484 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45238500 1889.6088 10473.8784 6862.1111 85.3176 -67847.8910 -563.6598 0.0000 0.0000 22089.8136 -27010.8214 312.1623 -49100.6349 -26838.8871 311.7233 226.8432 236.9538 309294.7478 -3.1305 -3.4516 LDB: ============= START OF LOAD BALANCING ============== 36468 LDB: ============== END OF LOAD BALANCING =============== 36468 LDB: =============== DONE WITH MIGRATION ================ 36468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36468.4 LDB: Largest compute 754 load 0.039292 is 13.2% of average load 0.297205 LDB: Average compute 0.010243 is 3.4% of average load 0.297205 LDB: TIME 36468.4 LOAD: AVG 0.297205 MAX 0.322894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36468.4 LOAD: AVG 0.297205 MAX 0.322894 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36468.4 LOAD: AVG 0.297205 MAX 0.313398 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36468.4 LDB: =============== DONE WITH MIGRATION ================ 36468.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45239000 -156.77 353.025 291.494 353.025 -519.885 -231.022 291.494 -231.022 428.721 GPRESSURE: 45239000 -204.996 31.1235 122.919 195.489 -276.55 -281.44 289.143 -220.022 301.485 PRESSAVG: 45239000 15.1505 -6.63301 -7.07335 -6.63301 -22.027 29.7289 -7.07335 29.7289 13.8567 GPRESSAVG: 45239000 14.382 -6.8272 -7.99707 -5.36387 -21.6557 29.6215 -8.41671 29.6192 13.1282 TIMING: 45239000 CPU: 36468.3, 0.00836551/step Wall: 36468.3, 0.00836551/step, 11.0634 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45239000 1894.5099 10403.9673 6795.7158 83.3156 -67672.8699 -540.6656 0.0000 0.0000 21942.0669 -27093.9599 310.0744 -49036.0268 -26914.2631 311.6334 -82.6444 -60.0203 311233.8918 2.3267 1.9515 PRESSURE: 45239500 -95.1185 243.032 328.71 243.032 -311.873 -79.3106 328.71 -79.3106 166.913 GPRESSURE: 45239500 75.4777 105.123 230.96 162.877 -350.311 24.7872 179.456 -56.5627 100.759 PRESSAVG: 45239500 30.1067 -63.6706 -55.1505 -63.6706 -5.06314 23.7797 -55.1505 23.7797 0.638437 GPRESSAVG: 45239500 32.5246 -62.8637 -55.0844 -65.1609 -5.26528 25.528 -54.8256 21.6057 -0.337256 TIMING: 45239500 CPU: 36472.5, 0.00834429/step Wall: 36472.5, 0.00834429/step, 11.0342 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45239500 1848.3985 10366.5797 6795.1880 74.9421 -67621.4470 -750.7077 0.0000 0.0000 22128.2384 -27158.8081 312.7053 -49287.0465 -26978.3468 311.6092 -80.0261 -58.0248 310990.1840 8.5607 8.9740 WRITING COORDINATES TO DCD FILE AT STEP 45240000 WRITING COORDINATES TO RESTART FILE AT STEP 45240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45240000 -8.69657 71.6516 -18.192 71.6516 -503.221 3.4884 -18.192 3.4884 765.568 GPRESSURE: 45240000 72.3492 121.071 -86.176 -276.429 -256.943 -17.2608 259.076 81.5275 517.857 PRESSAVG: 45240000 -86.4105 -13.8653 -20.0781 -13.8653 -4.62905 43.1069 -20.0781 43.1069 -27.9556 GPRESSAVG: 45240000 -85.7542 -13.5909 -20.652 -13.5804 -3.28314 40.0589 -20.3228 42.5125 -28.235 TIMING: 45240000 CPU: 36476.6, 0.00835951/step Wall: 36476.6, 0.00835951/step, 11.0531 hours remaining, 3845.535156 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: 45240000 1817.4634 10343.2933 6784.8515 74.6060 -67724.6584 -701.9170 0.0000 0.0000 21980.2456 -27426.1156 310.6139 -49406.3611 -27242.8038 310.8049 84.5502 111.0875 310616.8940 -39.6651 -39.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45240000 LDB: ============= START OF LOAD BALANCING ============== 36481.4 LDB: ============== END OF LOAD BALANCING =============== 36481.4 LDB: =============== DONE WITH MIGRATION ================ 36481.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36481.7 LDB: Largest compute 754 load 0.039181 is 13.2% of average load 0.296320 LDB: Average compute 0.010188 is 3.4% of average load 0.296320 LDB: TIME 36481.7 LOAD: AVG 0.29632 MAX 0.322865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36481.7 LOAD: AVG 0.29632 MAX 0.322865 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36481.7 LOAD: AVG 0.29632 MAX 0.312355 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36481.7 LDB: =============== DONE WITH MIGRATION ================ 36481.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45240500 -397.659 40.2761 -235.356 40.2761 88.0033 -551.989 -235.356 -551.989 -528.279 GPRESSURE: 45240500 -335.881 358.415 -154.19 162.823 84.3086 -367.635 -280.399 -406.033 -473.294 PRESSAVG: 45240500 -8.8404 -22.7504 -29.3382 -22.7504 33.1061 -9.98156 -29.3382 -9.98156 17.1132 GPRESSAVG: 45240500 -7.72783 -24.0821 -28.668 -22.779 32.3252 -9.63667 -26.4596 -9.72557 17.4726 TIMING: 45240500 CPU: 36480.9, 0.00842109/step Wall: 36480.9, 0.00842109/step, 11.1334 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45240500 1933.0257 10357.9830 6822.5519 88.1376 -68027.2191 -606.0451 0.0000 0.0000 21930.9518 -27500.6142 309.9174 -49431.5660 -27322.8755 310.5009 -279.3118 -241.6219 309794.8513 13.7929 14.0233 PRESSURE: 45241000 -177.855 -189.971 67.8308 -189.971 349.044 374.268 67.8308 374.268 94.3104 GPRESSURE: 45241000 -264.277 -243.578 8.40382 -77.2025 402.878 272.204 158.072 332.6 141.444 PRESSAVG: 45241000 -34.5372 -8.09808 -63.1416 -8.09808 14.9873 -12.185 -63.1416 -12.185 33.4082 GPRESSAVG: 45241000 -34.6217 -7.76266 -64.2285 -8.49668 14.7187 -11.4071 -61.9404 -12.6397 33.4245 TIMING: 45241000 CPU: 36485, 0.00830913/step Wall: 36485, 0.00830913/step, 10.9842 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45241000 1851.2019 10471.6535 6797.3587 80.9073 -67695.6652 -766.4786 0.0000 0.0000 22062.5471 -27198.4753 311.7770 -49261.0224 -27023.2415 310.0486 88.5000 93.3484 310225.4307 4.6194 4.5071 PRESSURE: 45241500 -97.97 -191.825 -248.016 -191.825 -263.418 116.447 -248.016 116.447 64.7373 GPRESSURE: 45241500 17.3099 -74.7879 -69.6196 -323.994 -276.124 69.0999 -255.805 -61.0245 90.2037 PRESSAVG: 45241500 -34.0503 15.5794 -80.6325 15.5794 68.4253 -27.6768 -80.6325 -27.6768 1.45004 GPRESSAVG: 45241500 -35.6842 12.9796 -79.4897 14.937 66.9885 -28.213 -80.7201 -26.995 0.609485 TIMING: 45241500 CPU: 36489.2, 0.00831686/step Wall: 36489.2, 0.00831686/step, 10.9933 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45241500 1886.5722 10340.0107 6825.6599 98.3836 -67442.7611 -770.5359 0.0000 0.0000 22013.9796 -27048.6910 311.0907 -49062.6706 -26881.5945 311.0255 -98.8837 -56.2035 312051.2289 11.9417 10.6379 LDB: ============= START OF LOAD BALANCING ============== 36494.7 LDB: ============== END OF LOAD BALANCING =============== 36494.7 LDB: =============== DONE WITH MIGRATION ================ 36494.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36495.1 LDB: Largest compute 952 load 0.039000 is 13.1% of average load 0.297235 LDB: Average compute 0.010208 is 3.4% of average load 0.297235 LDB: TIME 36495.1 LOAD: AVG 0.297235 MAX 0.328115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36495.1 LOAD: AVG 0.297235 MAX 0.328115 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36495.1 LOAD: AVG 0.297235 MAX 0.312721 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36495.1 LDB: =============== DONE WITH MIGRATION ================ 36495.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45242000 423.159 200.458 52.725 200.458 275.192 87.8688 52.725 87.8688 726.755 GPRESSURE: 45242000 425.818 190.375 156.268 -38.902 267.828 -72.7583 -26.7267 5.98284 759.613 PRESSAVG: 45242000 -81.399 -9.05463 -31.8733 -9.05463 17.9255 23.0628 -31.8733 23.0628 -29.498 GPRESSAVG: 45242000 -84.1187 -8.60437 -31.5453 -9.83823 17.6949 24.6023 -33.2526 23.1335 -29.2638 TIMING: 45242000 CPU: 36493.3, 0.00832869/step Wall: 36493.3, 0.00832869/step, 11.0077 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45242000 1815.5545 10293.1959 6818.7511 88.9953 -67809.1522 -451.1834 0.0000 0.0000 22044.3498 -27199.4889 311.5198 -49243.8387 -27021.2663 312.0810 475.0353 484.4198 310528.4587 -30.9905 -31.8959 PRESSURE: 45242500 -42.5612 109.695 3.0459 109.695 275.226 155.413 3.0459 155.413 60.6418 GPRESSURE: 45242500 -22.2667 10.1821 -117.613 -149.118 250.686 67.5529 -30.2946 220.966 118.475 PRESSAVG: 45242500 -27.131 7.17911 -47.2266 7.17911 14.8951 -9.2962 -47.2266 -9.2962 30.7041 GPRESSAVG: 45242500 -27.7171 8.64235 -48.7071 7.0667 16.7676 -9.2114 -46.1011 -6.72691 30.7986 TIMING: 45242500 CPU: 36497.5, 0.00829924/step Wall: 36497.5, 0.00829924/step, 10.9677 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45242500 1825.4980 10271.4833 6835.0819 80.7183 -67829.1107 -658.8104 0.0000 0.0000 22010.1099 -27465.0296 311.0360 -49475.1395 -27290.3835 310.3456 97.7689 115.6314 309653.5219 6.1561 6.6164 PRESSURE: 45243000 521.991 140.119 121.838 140.119 -8.14754 -189.393 121.838 -189.393 59.3957 GPRESSURE: 45243000 423.139 32.4188 4.74426 216.241 114.088 -221.387 -185.574 -332.948 90.1031 PRESSAVG: 45243000 15.8555 -1.84857 5.37362 -1.84857 42.8872 19.7674 5.37362 19.7674 1.91418 GPRESSAVG: 45243000 15.0276 -1.45149 5.58157 -1.08691 42.2501 20.441 3.41092 19.091 2.89884 TIMING: 45243000 CPU: 36501.6, 0.00830052/step Wall: 36501.6, 0.00830052/step, 10.9682 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45243000 1864.0420 10390.6698 6828.0314 76.8688 -67540.8656 -695.5248 0.0000 0.0000 21905.9023 -27170.8761 309.5634 -49076.7784 -26995.6336 310.3192 191.0798 209.1098 311510.1254 20.2190 20.0588 PRESSURE: 45243500 -87.0627 37.1037 96.4725 37.1037 209.584 -293.098 96.4725 -293.098 178.266 GPRESSURE: 45243500 -68.1011 -28.1031 217.357 -31.2338 426.961 -237.512 8.58064 1.5522 -4.95827 PRESSAVG: 45243500 0.803543 -1.69358 -27.42 -1.69358 21.3512 -53.0406 -27.42 -53.0406 -23.0386 GPRESSAVG: 45243500 0.180847 -3.03678 -26.1916 2.57209 22.5824 -51.6213 -27.679 -52.8833 -22.5299 TIMING: 45243500 CPU: 36505.8, 0.0082892/step Wall: 36505.8, 0.0082892/step, 10.9521 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45243500 1843.3329 10392.4602 6845.4256 69.8644 -67512.7301 -715.1427 0.0000 0.0000 22104.9978 -26971.7920 312.3769 -49076.7898 -26801.8384 311.7891 100.2625 117.9672 310701.1461 -0.2946 0.0778 LDB: ============= START OF LOAD BALANCING ============== 36508 LDB: ============== END OF LOAD BALANCING =============== 36508 LDB: =============== DONE WITH MIGRATION ================ 36508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36508.3 LDB: Largest compute 952 load 0.041201 is 13.8% of average load 0.297570 LDB: Average compute 0.010232 is 3.4% of average load 0.297570 LDB: TIME 36508.4 LOAD: AVG 0.29757 MAX 0.32347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36508.4 LOAD: AVG 0.29757 MAX 0.32347 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36508.4 LOAD: AVG 0.29757 MAX 0.313828 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36508.4 LDB: =============== DONE WITH MIGRATION ================ 36508.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45244000 -31.1642 -373.41 51.9629 -373.41 -472.187 -32.3641 51.9629 -32.3641 -509.678 GPRESSURE: 45244000 -72.8624 -435.875 22.7978 -365.865 -401.634 146.238 39.2415 -103.979 -360.3 PRESSAVG: 45244000 -46.2517 -14.1152 -34.3028 -14.1152 23.7633 -32.9666 -34.3028 -32.9666 -19.8539 GPRESSAVG: 45244000 -46.0562 -13.4875 -32.4649 -13.5916 24.8287 -33.8232 -36.2247 -34.6708 -20.0186 TIMING: 45244000 CPU: 36510, 0.00834481/step Wall: 36510, 0.00834481/step, 11.0244 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45244000 1852.4683 10362.8598 6829.7751 77.9360 -67487.6602 -816.1625 0.0000 0.0000 21889.8135 -27290.9699 309.3360 -49180.7834 -27116.6956 311.2335 -337.6766 -278.2656 312033.7319 -14.1141 -13.7487 PRESSURE: 45244500 -32.5896 -210.078 339.121 -210.078 -68.5166 179.781 339.121 179.781 -249.297 GPRESSURE: 45244500 80.7143 -339.481 189.484 -302.005 -5.134 260.771 265.016 96.6755 -348.806 PRESSAVG: 45244500 -61.435 33.1156 -0.59316 33.1156 61.6894 -20.1397 -0.59316 -20.1397 0.723577 GPRESSAVG: 45244500 -59.3565 32.4508 -0.555225 32.9438 62.9583 -19.2581 -0.125832 -19.649 0.448123 TIMING: 45244500 CPU: 36514.1, 0.00836281/step Wall: 36514.1, 0.00836281/step, 11.047 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45244500 1885.2852 10286.9005 6850.9903 78.0241 -68055.9441 -504.9216 0.0000 0.0000 22000.8339 -27458.8316 310.9049 -49459.6655 -27278.5439 310.3663 -116.8009 -91.0753 311881.3318 0.3260 1.3500 WRITING COORDINATES TO DCD FILE AT STEP 45245000 WRITING COORDINATES TO RESTART FILE AT STEP 45245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45245000 630.986 372.916 -207.284 372.916 396.594 -47.1362 -207.284 -47.1362 -336.908 GPRESSURE: 45245000 728.766 452.886 -324.169 438.482 414.861 -86.1959 -351.228 -39.1516 -415.321 PRESSAVG: 45245000 -115.598 30.4998 -14.609 30.4998 80.2645 -16.0344 -14.609 -16.0344 7.21932 GPRESSAVG: 45245000 -116.888 30.5424 -15.161 31.6706 78.8182 -17.2251 -13.3899 -12.7202 4.9017 TIMING: 45245000 CPU: 36518.3, 0.00836335/step Wall: 36518.3, 0.00836335/step, 11.0466 hours remaining, 3845.535156 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: 45245000 1846.6141 10250.0453 6767.6934 72.1457 -67891.8688 -541.9936 0.0000 0.0000 21908.2026 -27589.1614 309.5959 -49497.3640 -27406.0965 309.1053 230.2241 242.7687 310505.5419 -9.3714 -11.0560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45245000 LDB: ============= START OF LOAD BALANCING ============== 36521.4 LDB: ============== END OF LOAD BALANCING =============== 36521.4 LDB: =============== DONE WITH MIGRATION ================ 36521.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36521.7 LDB: Largest compute 754 load 0.038846 is 13.1% of average load 0.296866 LDB: Average compute 0.010215 is 3.4% of average load 0.296866 LDB: TIME 36521.7 LOAD: AVG 0.296866 MAX 0.318714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36521.7 LOAD: AVG 0.296866 MAX 0.318714 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36521.7 LOAD: AVG 0.296866 MAX 0.31297 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36521.7 LDB: =============== DONE WITH MIGRATION ================ 36521.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45245500 -458.616 -93.3519 154.584 -93.3519 345.768 294.213 154.584 294.213 -143.565 GPRESSURE: 45245500 -341.059 174.305 146.528 4.32 306.806 269.823 75.5909 409.23 -139.061 PRESSAVG: 45245500 -12.632 64.9989 13.5083 64.9989 20.3264 -3.92509 13.5083 -3.92509 16.2934 GPRESSAVG: 45245500 -13.1448 63.8004 15.4395 63.8153 22.787 -3.74106 12.3718 -6.71993 17.5636 TIMING: 45245500 CPU: 36522.5, 0.00838289/step Wall: 36522.5, 0.00838289/step, 11.0712 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45245500 1836.5856 10397.0463 6833.2225 83.8337 -67683.4154 -738.0411 0.0000 0.0000 21928.8998 -27341.8684 309.8884 -49270.7683 -27163.5483 308.7321 -85.4713 -57.7711 310760.7939 7.9960 9.0686 PRESSURE: 45246000 4.04543 107.929 57.9427 107.929 35.9555 5.55931 57.9427 5.55931 -70.8669 GPRESSURE: 45246000 32.8549 -25.703 -83.0057 61.7777 50.5451 86.3361 6.13763 -192.274 -62.4766 PRESSAVG: 45246000 -24.3961 46.1041 17.291 46.1041 95.847 -95.6207 17.291 -95.6207 9.91281 GPRESSAVG: 45246000 -22.4953 47.5121 17.2113 43.8399 97.2524 -94.5443 18.0385 -94.4097 9.23664 TIMING: 45246000 CPU: 36526.7, 0.00833507/step Wall: 36526.7, 0.00833506/step, 11.0069 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45246000 1873.0651 10358.3595 6805.3894 97.9867 -67368.4453 -808.3830 0.0000 0.0000 21765.1515 -27276.8762 307.5743 -49042.0277 -27106.0530 310.8687 -10.2886 6.9745 310673.9154 27.1213 27.9979 PRESSURE: 45246500 -121.95 101.789 -518.088 101.789 -174.434 524.421 -518.088 524.421 126.374 GPRESSURE: 45246500 -220.763 -36.4648 -479.874 74.7342 162.746 342.345 -183.835 306.063 -107.992 PRESSAVG: 45246500 -56.7887 35.7383 -20.318 35.7383 28.3578 -87.9543 -20.318 -87.9543 -0.00564316 GPRESSAVG: 45246500 -58.5525 35.5308 -21.4407 36.5605 28.1526 -87.7951 -21.8257 -88.84 -0.386418 TIMING: 45246500 CPU: 36530.9, 0.00836834/step Wall: 36530.9, 0.00836834/step, 11.0497 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45246500 1926.3899 10214.2912 6805.7928 89.1150 -67928.1047 -607.8448 0.0000 0.0000 22037.1644 -27463.1964 311.4183 -49500.3607 -27300.8303 310.3122 -56.6698 -55.3364 310159.6675 -9.4788 -10.2621 LDB: ============= START OF LOAD BALANCING ============== 36534.8 LDB: ============== END OF LOAD BALANCING =============== 36534.8 LDB: =============== DONE WITH MIGRATION ================ 36534.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36535.1 LDB: Largest compute 138 load 0.039240 is 13.2% of average load 0.296364 LDB: Average compute 0.010228 is 3.5% of average load 0.296364 LDB: TIME 36535.1 LOAD: AVG 0.296364 MAX 0.319708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36535.1 LOAD: AVG 0.296364 MAX 0.319708 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36535.1 LOAD: AVG 0.296364 MAX 0.31229 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36535.1 LDB: =============== DONE WITH MIGRATION ================ 36535.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45247000 189.839 158.816 -17.9734 158.816 314.661 138.791 -17.9734 138.791 -209.37 GPRESSURE: 45247000 325.011 40.6891 -91.9857 152.733 181.936 253.916 28.5152 -59.922 -177.026 PRESSAVG: 45247000 -41.7582 -27.8651 -61.5241 -27.8651 32.4627 -6.71017 -61.5241 -6.71017 -10.4447 GPRESSAVG: 45247000 -40.1959 -29.2432 -61.4666 -29.4128 33.8569 -8.33127 -59.551 -6.24591 -10.8849 TIMING: 45247000 CPU: 36535, 0.00836947/step Wall: 36535, 0.00836947/step, 11.05 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45247000 1874.6432 10397.6161 6801.3292 85.9351 -67847.4937 -628.9344 0.0000 0.0000 21881.1397 -27435.7648 309.2134 -49316.9045 -27266.0360 310.4286 98.3767 109.9735 310151.6737 -6.5801 -5.7413 PRESSURE: 45247500 -717.989 334.918 429.608 334.918 -58.4897 -2.00861 429.608 -2.00861 -113.676 GPRESSURE: 45247500 -599.917 277.163 327.498 120.151 -127.191 69.7682 220.161 -36.7226 -148.496 PRESSAVG: 45247500 -58.9198 -10.8869 -9.13105 -10.8869 67.3187 -9.73391 -9.13105 -9.73391 -19.5078 GPRESSAVG: 45247500 -59.7806 -10.6012 -10.5665 -13.682 65.1107 -11.1171 -9.84028 -8.48457 -22.6017 TIMING: 45247500 CPU: 36539.2, 0.00830547/step Wall: 36539.2, 0.00830547/step, 10.9644 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45247500 1911.1565 10265.6000 6826.2880 83.5997 -67949.0818 -613.6797 0.0000 0.0000 21697.6203 -27778.4970 306.6200 -49476.1173 -27601.7581 309.3045 -296.7182 -291.8681 309796.4354 -3.7030 -5.7572 PRESSURE: 45248000 -42.6318 -126.13 -180.663 -126.13 -268.693 192.243 -180.663 192.243 422.081 GPRESSURE: 45248000 -5.98462 176.036 -160.63 -77.8689 -229.86 57.7163 -264.941 197.851 368.98 PRESSAVG: 45248000 -28.0742 4.75839 29.7376 4.75839 -28.1544 -24.2748 29.7376 -24.2748 -11.3382 GPRESSAVG: 45248000 -28.5253 4.92846 32.4176 3.12848 -26.5991 -22.2095 30.4223 -23.1362 -10.2815 TIMING: 45248000 CPU: 36543.4, 0.00835704/step Wall: 36543.4, 0.00835704/step, 11.0313 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45248000 1855.5109 10373.2221 6716.1633 86.2688 -67959.8566 -484.2182 0.0000 0.0000 21704.9242 -27707.9855 306.7232 -49412.9097 -27535.5206 308.2989 36.9189 44.3785 310256.3104 -22.5223 -21.8020 LDB: ============= START OF LOAD BALANCING ============== 36548.1 LDB: ============== END OF LOAD BALANCING =============== 36548.1 LDB: =============== DONE WITH MIGRATION ================ 36548.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36548.4 LDB: Largest compute 143 load 0.038357 is 12.9% of average load 0.297799 LDB: Average compute 0.010216 is 3.4% of average load 0.297799 LDB: TIME 36548.4 LOAD: AVG 0.297799 MAX 0.316296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36548.4 LOAD: AVG 0.297799 MAX 0.316296 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36548.4 LOAD: AVG 0.297799 MAX 0.313691 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36548.4 LDB: =============== DONE WITH MIGRATION ================ 36548.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45248500 174.694 -29.0309 45.0863 -29.0309 -609.117 -39.5684 45.0863 -39.5684 -120.393 GPRESSURE: 45248500 68.5573 -73.6556 24.8918 -62.6498 -310.97 -67.94 54.3786 71.0311 -190.337 PRESSAVG: 45248500 -16.1847 33.831 17.717 33.831 3.94409 36.8544 17.717 36.8544 11.4584 GPRESSAVG: 45248500 -16.375 32.2252 16.4986 33.6149 4.81057 37.7004 19.1516 37.1518 10.0479 TIMING: 45248500 CPU: 36547.6, 0.00835418/step Wall: 36547.6, 0.00835418/step, 11.0264 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45248500 1863.7282 10297.6186 6796.1929 79.2801 -67995.2287 -630.4454 0.0000 0.0000 21970.0435 -27618.8108 310.4698 -49588.8544 -27437.7247 308.6484 -184.9389 -144.2500 310514.1882 -0.2607 -0.5055 PRESSURE: 45249000 -42.8776 35.3551 189.163 35.3551 132.817 -246.369 189.163 -246.369 -321.733 GPRESSURE: 45249000 -17.8299 -232.87 165.577 -19.4715 35.6161 -46.4246 22.584 -339.545 -165.316 PRESSAVG: 45249000 -41.4399 6.63421 -9.67446 6.63421 -39.1202 -3.8956 -9.67446 -3.8956 23.0093 GPRESSAVG: 45249000 -43.6083 5.78204 -9.45324 5.74486 -41.14 -4.85975 -10.7273 -3.65647 23.1882 TIMING: 45249000 CPU: 36551.7, 0.00829899/step Wall: 36551.7, 0.00829899/step, 10.9524 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45249000 1872.1046 10423.5382 6865.0123 85.7828 -68068.9191 -559.5249 0.0000 0.0000 21956.0378 -27425.9683 310.2719 -49382.0060 -27258.0828 309.8101 -77.2648 -49.1767 311976.4275 -19.1836 -20.5200 PRESSURE: 45249500 -53.0286 -147.295 164.642 -147.295 -278.558 47.7742 164.642 47.7742 -81.5771 GPRESSURE: 45249500 -59.8108 -343.384 182.26 -146.747 -136.49 -63.2095 228.493 216.972 -123.648 PRESSAVG: 45249500 -36.8328 58.2347 37.7355 58.2347 40.5856 39.1357 37.7355 39.1357 9.93063 GPRESSAVG: 45249500 -36.1417 57.0946 37.9451 59.7698 41.1067 38.5899 37.9076 40.0683 9.17162 TIMING: 45249500 CPU: 36555.9, 0.00831384/step Wall: 36555.9, 0.00831384/step, 10.9708 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45249500 1912.5820 10385.3831 6814.1331 87.7211 -67856.3069 -668.4211 0.0000 0.0000 22030.7655 -27294.1432 311.3279 -49324.9087 -27121.6815 311.5191 -137.7213 -106.6496 310528.0707 4.5611 4.7122 LDB: ============= START OF LOAD BALANCING ============== 36561.4 LDB: ============== END OF LOAD BALANCING =============== 36561.4 LDB: =============== DONE WITH MIGRATION ================ 36561.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36561.8 LDB: Largest compute 134 load 0.038605 is 13.0% of average load 0.296820 LDB: Average compute 0.010232 is 3.4% of average load 0.296820 LDB: TIME 36561.8 LOAD: AVG 0.29682 MAX 0.319226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36561.8 LOAD: AVG 0.29682 MAX 0.319226 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36561.8 LOAD: AVG 0.29682 MAX 0.313003 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36561.8 LDB: =============== DONE WITH MIGRATION ================ 36561.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45250000 WRITING COORDINATES TO RESTART FILE AT STEP 45250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45250000 66.6772 -136.126 -81.8422 -136.126 -51.7438 -92.5564 -81.8422 -92.5564 -658.556 GPRESSURE: 45250000 124.835 -44.1213 -167.987 -307.469 -240.767 -73.1278 -117.415 -111.176 -458.358 PRESSAVG: 45250000 -13.4415 -36.3281 22.5747 -36.3281 16.1201 78.5438 22.5747 78.5438 11.1695 GPRESSAVG: 45250000 -12.3336 -35.6119 22.4435 -36.1475 16.4519 79.5143 25.5463 76.5305 10.3523 TIMING: 45250000 CPU: 36560, 0.00837893/step Wall: 36560, 0.00837893/step, 11.0555 hours remaining, 3845.535156 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: 45250000 1899.4556 10325.3789 6826.0830 85.6478 -67598.1739 -804.5933 0.0000 0.0000 21849.0159 -27417.1860 308.7595 -49266.2019 -27235.6802 311.3702 -214.5409 -191.4300 310156.3726 4.6160 4.8235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45250000 PRESSURE: 45250500 362.198 -126.885 -230.773 -126.885 169.801 -50.8534 -230.773 -50.8534 -62.8717 GPRESSURE: 45250500 164.951 -54.9801 -193.808 -199.247 251.343 199.404 -286.238 -147.373 65.8304 PRESSAVG: 45250500 52.9021 44.3764 -1.19548 44.3764 -1.60986 30.8767 -1.19548 30.8767 6.37067 GPRESSAVG: 45250500 51.3505 45.0147 -0.603648 45.1623 0.331863 28.9448 -3.7378 33.8 5.90529 TIMING: 45250500 CPU: 36564.2, 0.00834336/step Wall: 36564.2, 0.00834336/step, 11.0074 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45250500 1904.7434 10278.7960 6833.1250 86.5145 -68101.1522 -463.5268 0.0000 0.0000 21904.5764 -27556.9238 309.5446 -49461.5001 -27395.3905 309.6783 156.3756 160.7082 309684.9275 19.2210 19.1959 PRESSURE: 45251000 -526.884 36.3788 151.974 36.3788 25.9359 344.75 151.974 344.75 213.142 GPRESSURE: 45251000 -438.166 172.454 310.971 -28.0705 -57.9994 459.343 165.044 493.213 244.864 PRESSAVG: 45251000 -78.1587 -1.83613 18.2868 -1.83613 12.3419 14.0841 18.2868 14.0841 -49.4011 GPRESSAVG: 45251000 -77.2464 -0.556652 17.9572 -1.31467 12.1481 15.869 17.5599 14.9605 -49.2069 TIMING: 45251000 CPU: 36568.4, 0.00831337/step Wall: 36568.4, 0.00831337/step, 10.9667 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45251000 1900.1131 10393.6061 6827.5935 82.6140 -67734.7343 -645.4169 0.0000 0.0000 22115.2825 -27060.9422 312.5222 -49176.2247 -26887.9489 311.2771 -95.9354 -83.7673 311544.4950 -38.4059 -38.1017 PRESSURE: 45251500 -181.536 -97.0717 -265.474 -97.0717 -157.186 -275.792 -265.474 -275.792 -542.808 GPRESSURE: 45251500 -89.93 -184.118 -264.85 236.465 -279.526 -83.6907 -176.74 9.5265 -388.133 PRESSAVG: 45251500 -78.7653 -19.7886 3.39325 -19.7886 45.4729 62.5906 3.39325 62.5906 4.06919 GPRESSAVG: 45251500 -77.5602 -17.8225 2.79311 -21.2536 43.9844 63.1215 4.27003 62.0253 4.92666 TIMING: 45251500 CPU: 36572.6, 0.00834703/step Wall: 36572.6, 0.00834703/step, 11.01 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45251500 1894.4164 10533.0980 6882.5085 96.2560 -67370.8559 -986.6143 0.0000 0.0000 21861.7115 -27089.4798 308.9389 -48951.1913 -26929.8111 311.5332 -293.8435 -252.5297 310031.2601 -9.7411 -9.5497 LDB: ============= START OF LOAD BALANCING ============== 36574.8 LDB: ============== END OF LOAD BALANCING =============== 36574.8 LDB: =============== DONE WITH MIGRATION ================ 36574.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36575.1 LDB: Largest compute 2942 load 0.039660 is 13.3% of average load 0.298087 LDB: Average compute 0.010304 is 3.5% of average load 0.298087 LDB: TIME 36575.1 LOAD: AVG 0.298087 MAX 0.319674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36575.1 LOAD: AVG 0.298087 MAX 0.319674 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36575.1 LOAD: AVG 0.298087 MAX 0.314089 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36575.1 LDB: =============== DONE WITH MIGRATION ================ 36575.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45252000 112.524 -183.178 -28.981 -183.178 -88.2477 310.594 -28.981 310.594 18.1324 GPRESSURE: 45252000 -13.434 -118.979 -40.4539 -438.045 51.9543 200.372 149.955 237.439 36.5575 PRESSAVG: 45252000 -62.1326 -37.2263 -33.6298 -37.2263 15.1613 64.8199 -33.6298 64.8199 -13.2067 GPRESSAVG: 45252000 -63.9528 -41.2271 -34.4468 -35.1791 18.6323 65.4554 -34.8618 64.5626 -12.4306 TIMING: 45252000 CPU: 36576.7, 0.00838566/step Wall: 36576.7, 0.00838566/step, 11.0598 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45252000 1851.7894 10362.1155 6797.6752 89.3542 -67710.1981 -707.2800 0.0000 0.0000 22025.7680 -27290.7760 311.2572 -49316.5440 -27102.7302 311.5021 14.1362 25.0260 310977.3232 -20.0593 -19.2504 PRESSURE: 45252500 -332.916 -428.048 105.724 -428.048 -307.045 74.2998 105.724 74.2998 256.967 GPRESSURE: 45252500 -407.982 -534.006 251.884 -330.337 -300.08 358.915 89.7138 -19.9934 298.339 PRESSAVG: 45252500 15.0806 -35.5971 17.5358 -35.5971 -22.8385 -12.0134 17.5358 -12.0134 -5.55056 GPRESSAVG: 45252500 15.5651 -35.1392 17.1888 -34.4123 -22.6208 -14.3462 17.862 -11.1251 -6.06231 TIMING: 45252500 CPU: 36580.9, 0.00838693/step Wall: 36580.9, 0.00838693/step, 11.0603 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45252500 1861.2586 10335.7501 6821.4431 71.0234 -67877.5020 -736.2469 0.0000 0.0000 21958.5147 -27565.7591 310.3069 -49524.2738 -27395.1780 310.0106 -127.6646 -136.5745 311800.9360 -4.4362 -4.3727 PRESSURE: 45253000 -179.837 -334.634 -120.798 -334.634 -23.2574 -202.315 -120.798 -202.315 -994.356 GPRESSURE: 45253000 -108.864 -408.813 -135.332 -144.015 -36.5267 -297.662 -17.9657 -179.497 -962.912 PRESSAVG: 45253000 -28.7103 15.3865 -26.6533 15.3865 39.4996 -20.9589 -26.6533 -20.9589 23.7346 GPRESSAVG: 45253000 -27.5548 15.5538 -24.6628 13.2208 40.7891 -20.5599 -27.1512 -21.4811 23.5807 TIMING: 45253000 CPU: 36585.1, 0.00834463/step Wall: 36585.1, 0.00834463/step, 11.0033 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45253000 1917.9988 10426.8220 6843.6401 74.3144 -67779.2108 -632.8794 0.0000 0.0000 21736.8024 -27412.5125 307.1737 -49149.3149 -27244.0625 309.8624 -399.1500 -369.4343 310098.2034 11.5080 12.2717 LDB: ============= START OF LOAD BALANCING ============== 36588.2 LDB: ============== END OF LOAD BALANCING =============== 36588.2 LDB: =============== DONE WITH MIGRATION ================ 36588.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36588.5 LDB: Largest compute 952 load 0.038080 is 12.8% of average load 0.298268 LDB: Average compute 0.010292 is 3.5% of average load 0.298268 LDB: TIME 36588.5 LOAD: AVG 0.298268 MAX 0.331603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36588.5 LOAD: AVG 0.298268 MAX 0.331603 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36588.5 LOAD: AVG 0.298268 MAX 0.314609 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36588.5 LDB: =============== DONE WITH MIGRATION ================ 36588.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45253500 -179.479 -36.7875 -31.7944 -36.7875 288.875 -248.238 -31.7944 -248.238 -293.687 GPRESSURE: 45253500 -44.6276 -67.6233 -161.801 120.328 390.411 -275.478 -31.4224 9.25343 -364.273 PRESSAVG: 45253500 23.2532 3.28182 63.344 3.28182 -12.9691 9.78706 63.344 9.78706 26.4952 GPRESSAVG: 45253500 22.6469 4.52921 60.6968 4.43791 -12.5742 8.4004 63.9333 11.0041 26.864 TIMING: 45253500 CPU: 36589.3, 0.00841962/step Wall: 36589.3, 0.00841962/step, 11.101 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45253500 1937.2832 10414.5177 6824.7882 88.3210 -67989.0744 -573.4027 0.0000 0.0000 22052.6294 -27244.9376 311.6368 -49297.5670 -27076.9306 310.4484 -61.4306 -6.1631 309637.6381 12.2598 12.3122 PRESSURE: 45254000 771.815 -130.776 -117.456 -130.776 -427.371 -242.048 -117.456 -242.048 -27.6577 GPRESSURE: 45254000 747.093 56.4889 -185.334 -153.96 -291.403 -484.155 -52.4775 -245.969 -61.6771 PRESSAVG: 45254000 -21.5598 -41.9499 -74.3926 -41.9499 48.9338 5.37411 -74.3926 5.37411 24.0609 GPRESSAVG: 45254000 -21.9911 -42.8081 -72.499 -40.2442 47.0934 4.78344 -76.1216 6.45923 23.6434 TIMING: 45254000 CPU: 36593.5, 0.00832829/step Wall: 36593.5, 0.00832829/step, 10.9795 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45254000 1885.9761 10376.0738 6848.8052 92.7552 -68135.8087 -626.7928 0.0000 0.0000 22066.6533 -27492.3379 311.8350 -49558.9912 -27316.2671 310.3894 105.5954 131.3375 311127.9401 17.1450 16.2486 PRESSURE: 45254500 -268.295 -287.719 -317.527 -287.719 207.956 -184.614 -317.527 -184.614 134.552 GPRESSURE: 45254500 -291.009 -203.68 -307.119 -96.2415 249.845 -418.617 -289.062 -161.464 99.0082 PRESSAVG: 45254500 -45.9287 -21.0348 -5.1463 -21.0348 9.44459 -5.49136 -5.1463 -5.49136 0.929243 GPRESSAVG: 45254500 -44.9567 -20.0149 -6.08054 -23.3614 9.34321 -5.91166 -4.88824 -5.21582 2.42278 TIMING: 45254500 CPU: 36597.6, 0.00830864/step Wall: 36597.6, 0.00830863/step, 10.9524 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45254500 1860.6418 10350.1533 6815.4803 80.9717 -67847.6876 -717.0831 0.0000 0.0000 21907.1750 -27550.3485 309.5814 -49457.5235 -27373.8345 310.0868 24.7377 19.2815 310276.7527 -11.8516 -11.0636 LDB: ============= START OF LOAD BALANCING ============== 36601.6 LDB: ============== END OF LOAD BALANCING =============== 36601.6 LDB: =============== DONE WITH MIGRATION ================ 36601.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36601.9 LDB: Largest compute 3234 load 0.038568 is 13.0% of average load 0.297550 LDB: Average compute 0.010276 is 3.5% of average load 0.297550 LDB: TIME 36601.9 LOAD: AVG 0.29755 MAX 0.319926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36601.9 LOAD: AVG 0.29755 MAX 0.319926 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36601.9 LOAD: AVG 0.29755 MAX 0.313808 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36601.9 LDB: =============== DONE WITH MIGRATION ================ 36601.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45255000 WRITING COORDINATES TO RESTART FILE AT STEP 45255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45255000 1.61385 179.109 529.459 179.109 -209.17 122.872 529.459 122.872 -264.586 GPRESSURE: 45255000 48.798 153.965 474.747 52.2947 -202.136 118.407 528.249 95.7425 -236.278 PRESSAVG: 45255000 -91.3573 15.3174 70.3498 15.3174 102.042 -22.2594 70.3498 -22.2594 -8.89757 GPRESSAVG: 45255000 -92.5548 14.2726 68.8376 14.3358 102.771 -21.7191 70.479 -20.7634 -8.91279 TIMING: 45255000 CPU: 36601.9, 0.00850916/step Wall: 36601.9, 0.00850917/step, 11.2156 hours remaining, 3845.535156 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: 45255000 1904.1976 10347.4495 6827.2239 87.2034 -67888.3635 -595.0952 0.0000 0.0000 21777.9320 -27539.4523 307.7550 -49317.3843 -27370.4856 308.9009 -157.3808 -129.8719 309968.7540 0.5957 0.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45255000 PRESSURE: 45255500 -167.551 272.497 199.032 272.497 -79.2338 46.0447 199.032 46.0447 242.458 GPRESSURE: 45255500 -209.196 435.877 160.381 342.767 -74.6057 -120.154 134.518 -49.1953 287.897 PRESSAVG: 45255500 -52.693 40.2032 8.8955 40.2032 49.0909 -36.9597 8.8955 -36.9597 10.8493 GPRESSAVG: 45255500 -50.7247 40.3574 12.3635 36.7983 48.3995 -37.7249 9.15459 -38.2284 11.7797 TIMING: 45255500 CPU: 36606, 0.00830768/step Wall: 36606, 0.00830768/step, 10.9488 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45255500 1906.8538 10214.0883 6793.7280 87.3940 -67640.5083 -709.9901 0.0000 0.0000 21890.2004 -27458.2338 309.3415 -49348.4343 -27284.6831 309.0333 -1.4424 1.3653 311937.7321 2.4157 3.1515 PRESSURE: 45256000 -159.987 138.517 174.221 138.517 -88.5583 -30.3196 174.221 -30.3196 284.505 GPRESSURE: 45256000 -178.684 -76.7841 183.477 106.562 -58.0634 154.929 235.774 0.877081 226.472 PRESSAVG: 45256000 21.5173 8.24575 41.8976 8.24575 -25.9417 -16.0946 41.8976 -16.0946 3.32559 GPRESSAVG: 45256000 21.2025 7.09913 40.2473 10.2293 -25.2239 -14.3712 40.6371 -16.9579 1.56722 TIMING: 45256000 CPU: 36610.2, 0.0083709/step Wall: 36610.2, 0.0083709/step, 11.031 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45256000 1867.7922 10296.6080 6814.2289 81.7383 -67566.3302 -829.8759 0.0000 0.0000 21885.2620 -27450.5767 309.2717 -49335.8387 -27277.5216 309.1839 11.9868 -3.4251 310495.0788 -0.3662 -0.8180 LDB: ============= START OF LOAD BALANCING ============== 36615 LDB: ============== END OF LOAD BALANCING =============== 36615 LDB: =============== DONE WITH MIGRATION ================ 36615 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36615.3 LDB: Largest compute 754 load 0.041513 is 14.0% of average load 0.296535 LDB: Average compute 0.010235 is 3.5% of average load 0.296535 LDB: TIME 36615.3 LOAD: AVG 0.296535 MAX 0.317911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36615.3 LOAD: AVG 0.296535 MAX 0.317911 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36615.3 LOAD: AVG 0.296535 MAX 0.311914 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36615.3 LDB: =============== DONE WITH MIGRATION ================ 36615.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45256500 -420.406 -308.823 220.05 -308.823 -311.63 390.087 220.05 390.087 387.466 GPRESSURE: 45256500 -541.476 -328.85 209.145 -28.9905 -89.5861 430.41 -15.9732 238.77 345.571 PRESSAVG: 45256500 -12.9003 -26.8795 9.34578 -26.8795 -3.84381 43.7811 9.34578 43.7811 -1.11005 GPRESSAVG: 45256500 -12.9422 -29.1525 8.33146 -24.4075 -3.11596 44.2021 9.33866 42.6354 -1.8141 TIMING: 45256500 CPU: 36614.4, 0.008341/step Wall: 36614.4, 0.008341/step, 10.9904 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45256500 1846.2954 10323.7778 6875.5570 74.0344 -67709.1959 -678.6223 0.0000 0.0000 21920.4557 -27347.6980 309.7690 -49268.1537 -27180.5350 309.9867 -114.8568 -95.1638 310404.8061 -5.9514 -5.9574 PRESSURE: 45257000 34.3938 232.996 330.754 232.996 42.7876 -81.4124 330.754 -81.4124 824.95 GPRESSURE: 45257000 71.4968 53.7042 209.309 -64.8807 99.3948 -262.003 231.977 -35.9105 677.015 PRESSAVG: 45257000 -4.20777 4.27701 61.6232 4.27701 -0.599356 43.2525 61.6232 43.2525 11.1646 GPRESSAVG: 45257000 -6.41519 4.50605 61.5286 0.108234 -2.02056 42.6389 61.4074 45.0453 11.2723 TIMING: 45257000 CPU: 36618.6, 0.00835872/step Wall: 36618.6, 0.00835872/step, 11.0126 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45257000 1828.8015 10388.1591 6808.1477 80.2546 -67944.1115 -681.5807 0.0000 0.0000 22012.5158 -27507.8134 311.0700 -49520.3292 -27338.0530 309.4690 300.7106 282.6354 310050.5341 2.1192 0.9455 PRESSURE: 45257500 -246.972 -157.352 13.9408 -157.352 -217.5 260.268 13.9408 260.268 -95.9941 GPRESSURE: 45257500 -253.13 -301.506 40.345 -196.282 -246.375 294.933 198.682 113.473 -0.530819 PRESSAVG: 45257500 56.8 -7.41463 -4.32754 -7.41463 -30.7927 -24.3169 -4.32754 -24.3169 -5.68349 GPRESSAVG: 45257500 58.3524 -8.41787 -3.24125 -5.54877 -28.9791 -26.2055 -6.43575 -26.635 -6.60418 TIMING: 45257500 CPU: 36622.8, 0.00841055/step Wall: 36622.8, 0.00841055/step, 11.0797 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45257500 1881.4809 10242.9722 6863.5069 69.4903 -67723.9391 -836.9207 0.0000 0.0000 21916.5704 -27586.8389 309.7141 -49503.4094 -27408.7530 309.2215 -186.8219 -166.6788 309139.9933 6.7746 7.5897 LDB: ============= START OF LOAD BALANCING ============== 36628.4 LDB: ============== END OF LOAD BALANCING =============== 36628.4 LDB: =============== DONE WITH MIGRATION ================ 36628.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36628.7 LDB: Largest compute 144 load 0.037949 is 12.8% of average load 0.296853 LDB: Average compute 0.010235 is 3.4% of average load 0.296853 LDB: TIME 36628.7 LOAD: AVG 0.296853 MAX 0.323684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36628.7 LOAD: AVG 0.296853 MAX 0.323684 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36628.7 LOAD: AVG 0.296853 MAX 0.312942 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36628.7 LDB: =============== DONE WITH MIGRATION ================ 36628.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45258000 -410.839 223.926 151.066 223.926 -57.4325 -80.0383 151.066 -80.0383 115.258 GPRESSURE: 45258000 -305.942 106.38 57.3585 174.989 -43.6898 -94.015 151.52 -55.5065 75.4427 PRESSAVG: 45258000 -24.7066 18.8314 62.4273 18.8314 -4.58873 44.7771 62.4273 44.7771 -15.2261 GPRESSAVG: 45258000 -24.6553 21.9416 60.819 17.0786 -5.66104 45.8118 64.9806 45.6093 -14.7262 TIMING: 45258000 CPU: 36627, 0.00842648/step Wall: 36627, 0.00842648/step, 11.0996 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45258000 1936.2105 10206.4840 6822.1506 71.6295 -67726.0322 -628.5951 0.0000 0.0000 21792.1600 -27525.9926 307.9560 -49318.1527 -27357.5904 308.3890 -117.6712 -91.3965 310248.9379 -14.8405 -15.0142 PRESSURE: 45258500 -101.602 -335.777 -168.143 -335.777 -130.813 415.046 -168.143 415.046 584.938 GPRESSURE: 45258500 -198.146 -334.887 -142.577 -225.385 14.9217 497.8 -29.2101 324.137 570.593 PRESSAVG: 45258500 -52.4498 5.11703 22.1634 5.11703 16.6028 3.10377 22.1634 3.10377 -8.80188 GPRESSAVG: 45258500 -52.7474 3.00882 23.7839 6.0078 18.2053 1.86299 23.0304 2.2768 -9.53172 TIMING: 45258500 CPU: 36631.2, 0.00838313/step Wall: 36631.2, 0.00838313/step, 11.0413 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45258500 1868.5368 10233.4905 6863.1256 72.3350 -67984.4356 -492.6928 0.0000 0.0000 21951.0525 -27488.5881 310.2014 -49439.6405 -27315.9489 309.7429 117.5078 129.1227 309782.6190 -14.8830 -14.6913 PRESSURE: 45259000 321.914 -192.795 127.561 -192.795 -60.6836 49.556 127.561 49.556 54.622 GPRESSURE: 45259000 374.693 -290.679 50.9199 -4.78899 36.6534 -19.8121 179.086 73.1433 15.9882 PRESSAVG: 45259000 48.0653 -10.2728 40.3825 -10.2728 -69.4572 34.1101 40.3825 34.1101 10.0479 GPRESSAVG: 45259000 47.1096 -8.89907 38.847 -9.75017 -70.9054 36.1893 38.4881 36.0155 10.3106 TIMING: 45259000 CPU: 36635.4, 0.00832127/step Wall: 36635.4, 0.00832127/step, 10.9586 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45259000 1889.4297 10287.0750 6869.9735 88.7626 -67626.8546 -751.6155 0.0000 0.0000 22075.2954 -27167.9340 311.9571 -49243.2295 -26991.0410 309.8949 105.2840 142.4450 310578.3957 -3.7813 -4.4950 PRESSURE: 45259500 505.769 -96.7697 525.568 -96.7697 -106.36 374.743 525.568 374.743 -469.805 GPRESSURE: 45259500 512.001 -303.05 555.015 -59.6555 -125.475 370.213 180.414 379.945 -444.481 PRESSAVG: 45259500 -36.5729 10.0273 7.8715 10.0273 29.168 39.8285 7.8715 39.8285 -4.43969 GPRESSAVG: 45259500 -37.8919 9.10512 9.01477 11.5323 29.5658 39.0008 6.61429 40.1136 -5.1892 TIMING: 45259500 CPU: 36639.5, 0.00830539/step Wall: 36639.5, 0.00830539/step, 10.9366 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45259500 1874.2514 10265.9126 6890.8993 85.8902 -67802.2804 -683.9876 0.0000 0.0000 22153.2384 -27216.0759 313.0586 -49369.3143 -27034.7791 310.3598 -23.4656 -19.3184 311185.4250 -3.9482 -4.5051 LDB: ============= START OF LOAD BALANCING ============== 36641.7 LDB: ============== END OF LOAD BALANCING =============== 36641.7 LDB: =============== DONE WITH MIGRATION ================ 36641.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36642.1 LDB: Largest compute 754 load 0.039737 is 13.4% of average load 0.296158 LDB: Average compute 0.010203 is 3.4% of average load 0.296158 LDB: TIME 36642.1 LOAD: AVG 0.296158 MAX 0.322708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36642.1 LOAD: AVG 0.296158 MAX 0.322708 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36642.1 LOAD: AVG 0.296158 MAX 0.31148 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36642.1 LDB: =============== DONE WITH MIGRATION ================ 36642.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45260000 WRITING COORDINATES TO RESTART FILE AT STEP 45260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45260000 204.588 121.471 -174.115 121.471 524.266 3.36231 -174.115 3.36231 -506.898 GPRESSURE: 45260000 277.733 -40.2502 40.9226 181.621 323.56 -9.906 -238.076 -191.097 -396.51 PRESSAVG: 45260000 36.1525 -20.9718 23.9917 -20.9718 -14.6164 17.0229 23.9917 17.0229 -12.7721 GPRESSAVG: 45260000 35.9518 -18.2385 23.5192 -20.5394 -13.2589 17.8369 24.328 15.14 -12.9357 TIMING: 45260000 CPU: 36643.7, 0.00836384/step Wall: 36643.7, 0.00836384/step, 11.0124 hours remaining, 3845.535156 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: 45260000 1862.5853 10317.5854 6863.0671 75.5674 -67626.6041 -736.6005 0.0000 0.0000 21918.1288 -27326.2705 309.7361 -49244.3992 -27149.2988 310.4040 73.9853 68.2609 309806.7654 2.9213 3.2524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45260000 PRESSURE: 45260500 100.577 294.694 448.623 294.694 289.396 -141.968 448.623 -141.968 219.562 GPRESSURE: 45260500 129.33 197.041 564.763 208.046 390.752 70.1867 219.297 -254.173 171.718 PRESSAVG: 45260500 121.469 -40.548 54.1161 -40.548 -59.9671 25.7866 54.1161 25.7866 7.32914 GPRESSAVG: 45260500 119.833 -40.8228 52.3465 -39.8282 -58.2788 26.5379 53.2416 25.7385 7.2703 TIMING: 45260500 CPU: 36647.8, 0.00830665/step Wall: 36647.8, 0.00830665/step, 10.9359 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45260500 1862.6381 10361.8314 6883.8965 84.6522 -68047.2217 -543.1112 0.0000 0.0000 21901.2434 -27496.0714 309.4975 -49397.3147 -27327.3393 309.1963 203.1780 230.5999 311017.4851 22.9438 22.9415 PRESSURE: 45261000 152.792 -82.5476 -53.0476 -82.5476 -252.082 91.708 -53.0476 91.708 583.267 GPRESSURE: 45261000 321.219 22.1007 -165.174 9.99775 -360.931 -46.1519 -121.754 -1.57108 636.677 PRESSAVG: 45261000 60.9311 0.456541 40.3402 0.456541 -67.0943 26.1289 40.3402 26.1289 -22.1856 GPRESSAVG: 45261000 61.3413 0.0991741 40.7968 0.331875 -66.4021 24.311 39.4182 26.6819 -22.9123 TIMING: 45261000 CPU: 36652, 0.00836948/step Wall: 36652, 0.00836948/step, 11.0175 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45261000 1871.2758 10436.0304 6923.6059 85.0232 -67992.2978 -518.5132 0.0000 0.0000 21955.3203 -27239.5554 310.2617 -49194.8757 -27072.8252 310.0618 161.3259 198.9886 310525.6652 -9.4496 -9.3244 LDB: ============= START OF LOAD BALANCING ============== 36655.1 LDB: ============== END OF LOAD BALANCING =============== 36655.1 LDB: =============== DONE WITH MIGRATION ================ 36655.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36655.4 LDB: Largest compute 754 load 0.040223 is 13.6% of average load 0.296387 LDB: Average compute 0.010193 is 3.4% of average load 0.296387 LDB: TIME 36655.4 LOAD: AVG 0.296387 MAX 0.320194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36655.4 LOAD: AVG 0.296387 MAX 0.320194 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36655.4 LOAD: AVG 0.296387 MAX 0.312584 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36655.4 LDB: =============== DONE WITH MIGRATION ================ 36655.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45261500 81.447 -114.563 189.897 -114.563 361.468 -4.05848 189.897 -4.05848 321.967 GPRESSURE: 45261500 121.389 -120.313 -34.4791 -133.973 299.766 112.826 132.811 -276.527 382.886 PRESSAVG: 45261500 -1.5435 -8.49539 -0.447772 -8.49539 -14.5853 33.7075 -0.447772 33.7075 -14.8937 GPRESSAVG: 45261500 -2.32379 -7.93528 -2.61387 -8.03673 -13.4185 34.6786 -0.699689 32.4546 -15.8441 TIMING: 45261500 CPU: 36656.2, 0.00833755/step Wall: 36656.2, 0.00833755/step, 10.9743 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45261500 1828.5593 10441.2979 6906.2731 83.0138 -67788.2008 -725.6141 0.0000 0.0000 21849.7051 -27404.9658 308.7692 -49254.6709 -27239.6143 309.8650 254.9606 268.0139 310952.1248 -10.3408 -10.5288 PRESSURE: 45262000 19.1925 21.4443 -73.5378 21.4443 -696.818 -171.818 -73.5378 -171.818 -185.144 GPRESSURE: 45262000 -102.277 250.571 99.6102 -11.2775 -561.245 -180.076 -12.0851 -108.568 -186.546 PRESSAVG: 45262000 40.0913 -7.36968 6.57862 -7.36968 -50.497 16.1093 6.57862 16.1093 1.38894 GPRESSAVG: 45262000 40.329 -8.14343 7.57604 -6.139 -49.6749 15.6933 6.44979 17.5133 0.80732 TIMING: 45262000 CPU: 36660.4, 0.00835016/step Wall: 36660.4, 0.00835016/step, 10.9897 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45262000 1811.9033 10289.9055 6872.7125 84.2696 -67922.8119 -478.3870 0.0000 0.0000 21901.3876 -27441.0204 309.4996 -49342.4080 -27277.7860 309.1889 -287.5898 -283.3559 311848.7442 -3.0056 -2.8462 PRESSURE: 45262500 -853.54 -224.259 190.401 -224.259 -275.057 -463.417 190.401 -463.417 -295.41 GPRESSURE: 45262500 -657.055 -143.763 77.517 23.5668 -342.912 -388.548 172.371 -303.962 -337.603 PRESSAVG: 45262500 75.0306 29.6123 -2.19926 29.6123 -67.5286 -22.4664 -2.19926 -22.4664 9.6527 GPRESSAVG: 45262500 76.1115 31.3939 0.834732 29.5933 -68.4248 -23.4851 0.136658 -22.2682 9.77326 TIMING: 45262500 CPU: 36664.5, 0.00835404/step Wall: 36664.5, 0.00835404/step, 10.9937 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45262500 1908.9607 10217.9425 6826.1821 86.8768 -67712.8061 -718.1567 0.0000 0.0000 21788.2435 -27602.7574 307.9007 -49391.0008 -27436.3021 308.7419 -474.6687 -445.8567 311861.5255 5.7182 5.8200 LDB: ============= START OF LOAD BALANCING ============== 36668.4 LDB: ============== END OF LOAD BALANCING =============== 36668.4 LDB: =============== DONE WITH MIGRATION ================ 36668.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36668.8 LDB: Largest compute 754 load 0.040230 is 13.6% of average load 0.296602 LDB: Average compute 0.010227 is 3.4% of average load 0.296602 LDB: TIME 36668.8 LOAD: AVG 0.296602 MAX 0.320641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36668.8 LOAD: AVG 0.296602 MAX 0.320641 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36668.8 LOAD: AVG 0.296602 MAX 0.312201 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36668.8 LDB: =============== DONE WITH MIGRATION ================ 36668.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45263000 428.214 300.567 -245.256 300.567 -538.848 -33.5643 -245.256 -33.5643 350.284 GPRESSURE: 45263000 531.856 324.618 -80.5211 487.589 -530.805 -74.4805 -70.9056 -68.0395 265.983 PRESSAVG: 45263000 56.9051 64.638 9.36105 64.638 -21.2156 -14.5786 9.36105 -14.5786 -5.56408 GPRESSAVG: 45263000 55.4272 62.0211 6.75771 65.2391 -21.77 -13.9904 9.9318 -16.3113 -4.86563 TIMING: 45263000 CPU: 36668.7, 0.00832763/step Wall: 36668.7, 0.00832763/step, 10.9578 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45263000 1888.8656 10201.5442 6857.2561 73.1343 -67582.7966 -689.3632 0.0000 0.0000 21751.9529 -27499.4067 307.3878 -49251.3596 -27331.1309 307.4830 79.8836 89.0112 311028.2753 10.0418 9.5972 PRESSURE: 45263500 83.3663 286.545 -269.022 286.545 -301.739 -428.464 -269.022 -428.464 -118.481 GPRESSURE: 45263500 88.3023 16.295 -242.954 10.3948 -221.628 -494.696 -254.814 -423.461 -180.518 PRESSAVG: 45263500 12.4166 36.9754 1.56862 36.9754 -25.5275 -61.8838 1.56862 -61.8838 -15.9637 GPRESSAVG: 45263500 14.9706 33.7804 1.031 36.4501 -26.6177 -58.6743 2.411 -60.7694 -13.6416 TIMING: 45263500 CPU: 36672.9, 0.00829621/step Wall: 36672.9, 0.0082962/step, 10.9153 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45263500 1858.6761 10378.6151 6881.5263 86.4697 -67752.0862 -720.8539 0.0000 0.0000 21992.9807 -27274.6723 310.7939 -49267.6529 -27100.0526 308.6718 -112.2845 -104.6149 311122.2565 -9.6916 -8.4296 PRESSURE: 45264000 103.111 51.1365 -147.06 51.1365 -129.713 413.636 -147.06 413.636 -52.1788 GPRESSURE: 45264000 20.1982 -79.7257 47.4579 97.8498 48.6276 274.789 -79.5905 479.121 -72.226 PRESSAVG: 45264000 -3.97633 11.5738 6.23794 11.5738 -9.1919 25.8072 6.23794 25.8072 -1.22059 GPRESSAVG: 45264000 -4.63125 9.19844 6.24362 11.8351 -9.46482 24.0156 5.22068 27.8366 -2.95765 TIMING: 45264000 CPU: 36677, 0.00833257/step Wall: 36677, 0.00833257/step, 10.962 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45264000 1771.8773 10501.0364 6826.0399 82.6754 -67773.3972 -673.6519 0.0000 0.0000 21944.0798 -27321.3403 310.1029 -49265.4201 -27147.7135 310.0499 -26.2602 -1.1334 311036.9308 -4.7963 -5.6846 LDB: ============= START OF LOAD BALANCING ============== 36681.7 LDB: ============== END OF LOAD BALANCING =============== 36681.7 LDB: =============== DONE WITH MIGRATION ================ 36681.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36682.1 LDB: Largest compute 754 load 0.042617 is 14.3% of average load 0.297730 LDB: Average compute 0.010271 is 3.4% of average load 0.297730 LDB: TIME 36682.1 LOAD: AVG 0.29773 MAX 0.317096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36682.1 LOAD: AVG 0.29773 MAX 0.317096 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36682.1 LOAD: AVG 0.29773 MAX 0.31389 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36682.1 LDB: =============== DONE WITH MIGRATION ================ 36682.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45264500 6.99951 -45.2266 -82.7071 -45.2266 -101.995 34.1723 -82.7071 34.1723 690.484 GPRESSURE: 45264500 -11.2543 -75.0135 -258.963 -180.009 -114.391 58.9314 -74.9695 127.979 786.184 PRESSAVG: 45264500 -4.92231 25.1498 -57.1071 25.1498 33.1043 -1.95885 -57.1071 -1.95885 7.40102 GPRESSAVG: 45264500 -3.63849 26.0793 -55.124 26.6303 33.5336 -0.999863 -57.4546 -3.00606 6.51836 TIMING: 45264500 CPU: 36681.2, 0.00832668/step Wall: 36681.2, 0.00832668/step, 10.9531 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45264500 1902.1892 10422.8244 6827.4406 76.2235 -67814.2231 -636.9650 0.0000 0.0000 21962.1632 -27260.3473 310.3584 -49222.5105 -27091.1268 310.0113 198.4964 220.1797 311352.1846 11.8610 12.1378 PRESSURE: 45265000 -330.919 -54.8539 206.378 -54.8539 132.85 12.074 206.378 12.074 -35.7185 GPRESSURE: 45265000 -345.37 -54.1061 132.059 -35.8595 58.6345 130.868 122.492 -196.332 98.603 PRESSAVG: 45265000 16.8157 -18.4631 -58.4898 -18.4631 36.5737 4.57983 -58.4898 4.57983 18.5962 GPRESSAVG: 45265000 18.9983 -18.798 -58.9338 -18.7455 35.4061 5.74097 -60.6935 3.98322 19.2697 TIMING: 45265000 CPU: 36685.3, 0.0082743/step Wall: 36685.3, 0.0082743/step, 10.883 hours remaining, 3845.535156 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: 45265000 1882.9788 10279.8692 6895.7333 72.3353 -67766.0395 -724.7023 0.0000 0.0000 21913.8717 -27445.9535 309.6760 -49359.8252 -27279.3864 311.0275 -77.9292 -62.7108 311001.9698 23.9952 24.5580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45265000 WRITING COORDINATES TO DCD FILE AT STEP 45265000 WRITING COORDINATES TO RESTART FILE AT STEP 45265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45265500 786.548 -187.566 -151.421 -187.566 -61.5196 13.5266 -151.421 13.5266 -284.845 GPRESSURE: 45265500 768.392 -26.991 58.7519 -78.7761 -30.4606 -127.047 -205.96 16.8798 -247.953 PRESSAVG: 45265500 -9.45158 -12.3388 -28.4589 -12.3388 -24.5562 -43.4556 -28.4589 -43.4556 -18.7846 GPRESSAVG: 45265500 -10.038 -13.9205 -26.9747 -11.038 -26.0792 -43.2909 -26.8732 -42.6915 -20.0266 TIMING: 45265500 CPU: 36689.5, 0.00826468/step Wall: 36689.5, 0.00826468/step, 10.8692 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45265500 1843.3921 10251.0346 6810.7326 80.4030 -68164.2413 -284.2713 0.0000 0.0000 21730.8532 -27732.0972 307.0897 -49462.9504 -27560.4862 308.1063 146.7277 163.3260 311676.4535 -17.5975 -18.7146 LDB: ============= START OF LOAD BALANCING ============== 36695 LDB: ============== END OF LOAD BALANCING =============== 36695 LDB: =============== DONE WITH MIGRATION ================ 36695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36695.3 LDB: Largest compute 138 load 0.039419 is 13.3% of average load 0.296968 LDB: Average compute 0.010214 is 3.4% of average load 0.296968 LDB: TIME 36695.3 LOAD: AVG 0.296968 MAX 0.316051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36695.3 LOAD: AVG 0.296968 MAX 0.316051 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36695.3 LOAD: AVG 0.296968 MAX 0.312714 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36695.3 LDB: =============== DONE WITH MIGRATION ================ 36695.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45266000 -63.0291 74.5388 435.742 74.5388 118.094 242.574 435.742 242.574 -483.702 GPRESSURE: 45266000 -73.3785 195.415 400.027 155.552 66.6136 300.44 297.854 232.017 -333.406 PRESSAVG: 45266000 -4.13172 30.396 40.1505 30.396 -61.5873 8.93742 40.1505 8.93742 -41.0749 GPRESSAVG: 45266000 -7.44792 30.1344 39.0349 28.0475 -63.5398 8.06334 40.6104 8.13823 -39.1194 TIMING: 45266000 CPU: 36693.6, 0.00829964/step Wall: 36693.6, 0.00829964/step, 10.914 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45266000 1869.4309 10431.9303 6856.5858 79.4691 -67775.5441 -589.5447 0.0000 0.0000 21874.8004 -27252.8722 309.1238 -49127.6726 -27084.3506 308.8561 -142.8790 -113.3904 311038.6277 -35.5980 -36.7024 PRESSURE: 45266500 -341.915 -31.4368 -69.2617 -31.4368 -66.6539 57.9682 -69.2617 57.9682 171.908 GPRESSURE: 45266500 -287.139 151.349 -75.5177 -78.7747 116.329 195.102 -283.324 10.2771 82.2523 PRESSAVG: 45266500 29.9016 46.4623 22.424 46.4623 -28.6928 -53.2126 22.424 -53.2126 -10.4337 GPRESSAVG: 45266500 30.5623 48.7907 20.7102 45.1305 -28.9994 -52.0641 24.5259 -53.3602 -10.4572 TIMING: 45266500 CPU: 36697.8, 0.00831831/step Wall: 36697.8, 0.00831831/step, 10.9374 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45266500 1872.6583 10430.8064 6802.9587 84.2965 -67991.3896 -443.3480 0.0000 0.0000 22014.1488 -27229.8689 311.0931 -49244.0176 -27057.5909 310.5573 -78.8868 -29.5190 310917.6200 -3.0750 -2.9648 PRESSURE: 45267000 -379.625 -304.523 -472.84 -304.523 290.683 97.7079 -472.84 97.7079 -126.717 GPRESSURE: 45267000 -411.622 -91.3043 -214.004 -10.4432 403.016 22.0338 -593.357 60.3621 -240.366 PRESSAVG: 45267000 16.0809 -2.74478 57.9206 -2.74478 -46.9662 -15.6054 57.9206 -15.6054 -20.2311 GPRESSAVG: 45267000 17.453 -4.1529 59.4256 -1.81527 -46.9695 -13.6399 56.0314 -16.0855 -21.6099 TIMING: 45267000 CPU: 36701.9, 0.00835092/step Wall: 36701.9, 0.00835092/step, 10.9791 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45267000 1922.7792 10267.3508 6820.7583 75.7201 -67807.3491 -600.7646 0.0000 0.0000 21920.0262 -27401.4791 309.7630 -49321.5053 -27241.4445 310.0998 -71.8866 -82.9904 311511.9370 -17.0388 -17.0421 PRESSURE: 45267500 349.936 -238.627 117.544 -238.627 87.2217 -322.839 117.544 -322.839 140.581 GPRESSURE: 45267500 326.022 -212.992 80.412 -291.457 171.83 -221.606 6.99744 -253.194 120.509 PRESSAVG: 45267500 12.948 18.3798 -3.68947 18.3798 -69.0619 -38.8252 -3.68947 -38.8252 25.9536 GPRESSAVG: 45267500 13.4538 16.6565 -5.10419 17.9967 -69.9604 -37.9516 -0.251295 -38.6714 26.8692 TIMING: 45267500 CPU: 36706.1, 0.008297/step Wall: 36706.1, 0.00829699/step, 10.9071 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45267500 1856.2390 10370.0417 6827.9403 82.2227 -67665.9273 -791.0911 0.0000 0.0000 21928.0706 -27392.5040 309.8766 -49320.5746 -27224.9768 309.3438 192.5796 206.1203 310856.2502 -10.0534 -9.8792 LDB: ============= START OF LOAD BALANCING ============== 36708.3 LDB: ============== END OF LOAD BALANCING =============== 36708.3 LDB: =============== DONE WITH MIGRATION ================ 36708.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36708.7 LDB: Largest compute 144 load 0.039763 is 13.4% of average load 0.296900 LDB: Average compute 0.010231 is 3.4% of average load 0.296900 LDB: TIME 36708.7 LOAD: AVG 0.2969 MAX 0.322989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36708.7 LOAD: AVG 0.2969 MAX 0.322989 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36708.7 LOAD: AVG 0.2969 MAX 0.312933 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36708.7 LDB: =============== DONE WITH MIGRATION ================ 36708.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45268000 85.7244 251.452 -14.9355 251.452 -214.48 58.2493 -14.9355 58.2493 -202.468 GPRESSURE: 45268000 37.9211 268.348 -116.368 133.273 -191.07 153.053 239.5 136.952 -151.028 PRESSAVG: 45268000 65.1988 -24.3512 -25.2947 -24.3512 -63.3255 -10.6433 -25.2947 -10.6433 2.69224 GPRESSAVG: 45268000 63.6393 -24.0056 -23.1694 -24.2716 -63.0521 -10.6611 -24.2234 -10.893 0.659956 TIMING: 45268000 CPU: 36710.3, 0.00833095/step Wall: 36710.3, 0.00833095/step, 10.9506 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45268000 1886.8086 10364.2050 6870.8088 85.6828 -67720.1186 -670.1081 0.0000 0.0000 21990.9557 -27191.7658 310.7653 -49182.7215 -27020.8420 310.1234 -110.4080 -101.3923 311049.1303 1.5219 0.4157 PRESSURE: 45268500 -90.2796 -115.832 -382.228 -115.832 -323.373 -389.772 -382.228 -389.772 609.636 GPRESSURE: 45268500 -226.686 -88.4353 -289.159 -137.439 -69.224 -486.852 -393.402 -467.905 497.757 PRESSAVG: 45268500 -13.8396 40.6353 -13.2022 40.6353 -5.12489 1.28088 -13.2022 1.28088 -19.3344 GPRESSAVG: 45268500 -14.047 39.813 -12.9431 40.9938 -4.92719 1.63647 -13.7843 0.964094 -17.2341 TIMING: 45268500 CPU: 36714.4, 0.00834945/step Wall: 36714.4, 0.00834945/step, 10.9737 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45268500 1860.4479 10455.5725 6827.0048 86.9750 -67840.7195 -640.8671 0.0000 0.0000 21956.9024 -27294.6840 310.2841 -49251.5864 -27127.9836 310.5368 65.3277 67.2823 310941.7457 -12.7663 -12.0694 PRESSURE: 45269000 -473.041 112.35 223.265 112.35 -298.643 -91.9091 223.265 -91.9091 -983.505 GPRESSURE: 45269000 -616.477 286.435 110.894 175.8 -209.585 -203.875 238.771 -107.098 -880.152 PRESSAVG: 45269000 42.0244 9.78519 -64.3698 9.78519 -20.1801 -53.0877 -64.3698 -53.0877 4.87099 GPRESSAVG: 45269000 42.4888 11.0855 -65.3031 9.08958 -18.7838 -53.0463 -63.432 -52.9583 3.03552 TIMING: 45269000 CPU: 36718.6, 0.00833231/step Wall: 36718.6, 0.00833231/step, 10.95 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45269000 1880.6841 10373.2325 6821.3996 78.3622 -67395.6646 -958.4974 0.0000 0.0000 21846.5181 -27353.9655 308.7242 -49200.4836 -27195.6076 309.7672 -585.0630 -568.7380 311021.8623 8.9051 8.9135 LDB: ============= START OF LOAD BALANCING ============== 36721.7 LDB: ============== END OF LOAD BALANCING =============== 36721.7 LDB: =============== DONE WITH MIGRATION ================ 36721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36722 LDB: Largest compute 754 load 0.037703 is 12.7% of average load 0.296827 LDB: Average compute 0.010225 is 3.4% of average load 0.296827 LDB: TIME 36722 LOAD: AVG 0.296827 MAX 0.317748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36722 LOAD: AVG 0.296827 MAX 0.317748 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36722 LOAD: AVG 0.296827 MAX 0.312705 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36722 LDB: =============== DONE WITH MIGRATION ================ 36722 Info: useSync: 1 useProxySync: 0 PRESSURE: 45269500 104.567 58.0334 307.385 58.0334 -198.066 394.416 307.385 394.416 56.7645 GPRESSURE: 45269500 148.949 79.4861 372.652 77.6621 -182.133 317.052 161.757 450.674 53.3871 PRESSAVG: 45269500 52.839 52.2783 -1.10498 52.2783 -27.7828 45.7541 -1.10498 45.7541 -20.6133 GPRESSAVG: 45269500 55.6185 51.7179 -1.29164 51.0105 -27.7561 47.4704 -2.94783 48.8085 -21.234 TIMING: 45269500 CPU: 36722.8, 0.00834217/step Wall: 36722.8, 0.00834217/step, 10.9618 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45269500 1910.2489 10437.8427 6844.7118 74.7042 -67901.4757 -489.9979 0.0000 0.0000 21922.9919 -27200.9741 309.8049 -49123.9660 -27030.1533 310.0796 -12.2448 6.7342 311121.8088 1.4810 2.2095 WRITING COORDINATES TO DCD FILE AT STEP 45270000 WRITING COORDINATES TO RESTART FILE AT STEP 45270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45270000 667.916 -345.88 -255.143 -345.88 129.122 -186.509 -255.143 -186.509 -439.894 GPRESSURE: 45270000 671.304 -231.826 -261.17 -312.604 48.385 -170.562 -18.2764 -104.014 -334.343 PRESSAVG: 45270000 -28.8003 -66.193 21.8669 -66.193 -16.9171 11.7371 21.8669 11.7371 -17.6923 GPRESSAVG: 45270000 -29.9849 -67.1162 24.1863 -67.7429 -15.8712 9.69627 24.5095 9.98832 -15.0237 TIMING: 45270000 CPU: 36726.9, 0.00831529/step Wall: 36726.9, 0.00831529/step, 10.9254 hours remaining, 3845.535156 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: 45270000 1860.3625 10479.4627 6840.8977 71.1626 -67938.9019 -354.9668 0.0000 0.0000 21969.2514 -27072.7316 310.4586 -49041.9831 -26906.3547 310.4598 119.0480 128.4485 312773.8538 -21.1366 -20.2933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45270000 PRESSURE: 45270500 485.258 34.4955 -41.6019 34.4955 313.448 153.646 -41.6019 153.646 120.313 GPRESSURE: 45270500 526.835 153.154 -135.896 30.2727 341.387 150.32 124.208 157.784 132.44 PRESSAVG: 45270500 -45.334 -23.8719 -10.8908 -23.8719 23.6964 7.13842 -10.8908 7.13842 -16.6388 GPRESSAVG: 45270500 -44.538 -25.7262 -9.96083 -24.5517 24.426 7.95919 -11.7068 6.62696 -16.5672 TIMING: 45270500 CPU: 36731.1, 0.00833253/step Wall: 36731.1, 0.00833253/step, 10.9469 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45270500 1891.8568 10383.7494 6869.8242 81.8069 -67962.5226 -488.8650 0.0000 0.0000 21930.8358 -27293.3145 309.9157 -49224.1503 -27123.2883 310.5876 306.3397 333.5538 310821.5735 -12.7588 -12.2264 LDB: ============= START OF LOAD BALANCING ============== 36735 LDB: ============== END OF LOAD BALANCING =============== 36735 LDB: =============== DONE WITH MIGRATION ================ 36735 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36735.3 LDB: Largest compute 144 load 0.038928 is 13.1% of average load 0.297648 LDB: Average compute 0.010255 is 3.4% of average load 0.297648 LDB: TIME 36735.3 LOAD: AVG 0.297648 MAX 0.320331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36735.3 LOAD: AVG 0.297648 MAX 0.320331 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36735.3 LOAD: AVG 0.297648 MAX 0.312295 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36735.3 LDB: =============== DONE WITH MIGRATION ================ 36735.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45271000 -501.704 63.7502 -239.191 63.7502 174.971 57.3771 -239.191 57.3771 221.522 GPRESSURE: 45271000 -329.377 -3.07925 -396.837 -2.96994 173.02 13.9856 -180.731 -22.1636 214.368 PRESSAVG: 45271000 -8.94527 24.3351 27.4705 24.3352 -2.32613 41.07 27.4705 41.07 8.66692 GPRESSAVG: 45271000 -8.43365 24.8965 27.1936 24.1798 -3.25975 42.6059 27.9642 41.6424 7.02651 TIMING: 45271000 CPU: 36735.3, 0.00835329/step Wall: 36735.3, 0.00835329/step, 10.973 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45271000 1864.7569 10365.1076 6891.4837 74.6847 -67686.8908 -752.1434 0.0000 0.0000 21902.1620 -27340.8392 309.5105 -49243.0012 -27178.4168 310.1616 -35.0703 19.3370 310559.9185 -0.8682 -1.5556 PRESSURE: 45271500 792.706 114.032 -113.629 114.032 567.295 348.288 -113.629 348.288 -554.611 GPRESSURE: 45271500 822.796 176.749 -76.9629 -39.2736 645.785 283.501 -128.739 394.06 -622.365 PRESSAVG: 45271500 20.2604 7.44549 45.7751 7.44549 34.0486 31.5327 45.7751 31.5327 -23.7195 GPRESSAVG: 45271500 18.5888 7.69876 45.1626 8.27586 31.9607 30.5728 48.3655 30.8955 -22.0033 TIMING: 45271500 CPU: 36739.4, 0.00833529/step Wall: 36739.4, 0.00833529/step, 10.9482 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45271500 1809.1380 10297.9275 6847.8394 89.4593 -67856.1997 -563.4013 0.0000 0.0000 21785.2846 -27589.9521 307.8589 -49375.2367 -27408.0426 308.7379 268.4633 282.0720 311883.3619 10.1965 9.5154 PRESSURE: 45272000 -727.91 284.441 -323.038 284.441 -562.463 -108.926 -323.038 -108.926 118.554 GPRESSURE: 45272000 -660.967 454.206 -290.16 123.62 -393.194 -184.328 -407.799 -202.92 -32.3986 PRESSAVG: 45272000 -35.3359 -48.9901 22.2598 -48.9901 15.624 -65.1682 22.2598 -65.1682 -23.2351 GPRESSAVG: 45272000 -36.04 -50.267 23.5621 -50.1871 16.8801 -66.2572 22.8947 -62.9076 -21.9389 TIMING: 45272000 CPU: 36743.6, 0.00833628/step Wall: 36743.6, 0.00833628/step, 10.9483 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45272000 1876.4515 10348.8192 6845.9337 87.0125 -67705.3157 -728.3455 0.0000 0.0000 21835.9722 -27439.4722 308.5751 -49275.4444 -27264.9836 309.3406 -390.6063 -362.1864 310996.3912 -14.3156 -13.6996 LDB: ============= START OF LOAD BALANCING ============== 36748.3 LDB: ============== END OF LOAD BALANCING =============== 36748.3 LDB: =============== DONE WITH MIGRATION ================ 36748.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36748.7 LDB: Largest compute 144 load 0.040161 is 13.5% of average load 0.296887 LDB: Average compute 0.010225 is 3.4% of average load 0.296887 LDB: TIME 36748.7 LOAD: AVG 0.296887 MAX 0.319958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36748.7 LOAD: AVG 0.296887 MAX 0.319958 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36748.7 LOAD: AVG 0.296887 MAX 0.313166 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36748.7 LDB: =============== DONE WITH MIGRATION ================ 36748.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45272500 -114.662 -116.245 342.359 -116.245 -54.6826 -98.1805 342.359 -98.1805 371.839 GPRESSURE: 45272500 -186.155 -21.9562 479.638 -173.486 123.512 -190.168 302.284 -68.2975 342.581 PRESSAVG: 45272500 -35.7237 32.3327 33.3683 32.3327 56.3325 72.5992 33.3683 72.5992 -29.8542 GPRESSAVG: 45272500 -36.8992 33.3943 32.3464 31.8282 56.3441 74.1187 30.5847 74.4977 -33.0251 TIMING: 45272500 CPU: 36747.8, 0.00838195/step Wall: 36747.8, 0.00838195/step, 11.0071 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45272500 1862.6284 10402.4510 6815.0688 90.1427 -67677.9905 -720.4681 0.0000 0.0000 21849.0973 -27379.0705 308.7606 -49228.1678 -27209.1190 309.2081 67.4981 93.3128 309752.8723 -3.0818 -4.5267 PRESSURE: 45273000 -582.785 75.6984 31.1724 75.6984 475.547 58.9531 31.1724 58.9531 -284.328 GPRESSURE: 45273000 -438.459 -23.8888 4.51426 5.99472 406.692 57.345 -87.6492 36.5347 -296.797 PRESSAVG: 45273000 -33.3042 -15.3093 36.7808 -15.3093 29.3126 30.7329 36.7808 30.7329 11.6782 GPRESSAVG: 45273000 -33.9621 -16.2094 36.8003 -16.5938 29.8725 30.5275 35.8228 29.6491 13.1413 TIMING: 45273000 CPU: 36752, 0.00835355/step Wall: 36752, 0.00835355/step, 10.9687 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45273000 1874.0706 10204.8928 6836.5145 78.7899 -67652.3447 -585.0751 0.0000 0.0000 21847.6867 -27395.4654 308.7407 -49243.1521 -27233.8686 308.9177 -130.5221 -109.5212 310393.0176 2.5622 3.0172 PRESSURE: 45273500 242.221 -527.317 591.62 -527.317 367.413 13.5524 591.62 13.5524 85.2002 GPRESSURE: 45273500 170.606 -518.815 420.521 -494.54 307.234 -56.1225 591.913 -202.003 270.316 PRESSAVG: 45273500 -27.8752 -74.0518 22.088 -74.0518 2.87947 48.1226 22.088 48.1226 5.89794 GPRESSAVG: 45273500 -28.6496 -74.4562 22.645 -70.3336 3.54601 49.8908 21.5059 47.9761 5.8814 TIMING: 45273500 CPU: 36756.2, 0.00837397/step Wall: 36756.2, 0.00837397/step, 10.9943 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45273500 1925.0756 10468.2772 6858.6313 77.5617 -67861.2009 -709.1667 0.0000 0.0000 21958.6147 -27282.2071 310.3083 -49240.8218 -27111.1492 309.9901 231.6112 249.3852 310141.8477 -6.3659 -6.4074 LDB: ============= START OF LOAD BALANCING ============== 36761.7 LDB: ============== END OF LOAD BALANCING =============== 36761.7 LDB: =============== DONE WITH MIGRATION ================ 36761.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36762.1 LDB: Largest compute 754 load 0.042521 is 14.3% of average load 0.297423 LDB: Average compute 0.010233 is 3.4% of average load 0.297423 LDB: TIME 36762.1 LOAD: AVG 0.297423 MAX 0.317576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36762.1 LOAD: AVG 0.297423 MAX 0.317576 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36762.1 LOAD: AVG 0.297423 MAX 0.313672 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36762.1 LDB: =============== DONE WITH MIGRATION ================ 36762.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45274000 -785.085 427.048 381.882 427.048 -26.2297 302.73 381.882 302.73 139.532 GPRESSURE: 45274000 -664.366 365.452 447.897 434.582 -97.7526 337.965 229.194 302.491 132.17 PRESSAVG: 45274000 17.6559 -57.6541 121.804 -57.6541 -12.5956 -6.72105 121.804 -6.72105 8.39034 GPRESSAVG: 45274000 18.9857 -59.528 121.392 -58.3072 -13.2901 -5.62739 121.135 -6.77423 9.22317 TIMING: 45274000 CPU: 36760.4, 0.00838507/step Wall: 36760.4, 0.00838507/step, 11.0077 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45274000 1934.6569 10432.7939 6849.4000 82.0272 -67640.9719 -750.3694 0.0000 0.0000 21964.0344 -27128.4291 310.3849 -49092.4635 -26943.4563 312.2031 -223.9276 -209.9829 311000.5167 4.4835 4.9729 PRESSURE: 45274500 311.723 -350.882 -118.433 -350.882 -323.755 230.233 -118.433 230.233 4.58475 GPRESSURE: 45274500 252.104 -182.172 -26.1055 -198.252 -267.594 245.489 -217.89 122.902 45.0266 PRESSAVG: 45274500 8.95661 -5.41577 71.3566 -5.41577 21.6012 22.8296 71.3566 22.8296 2.6759 GPRESSAVG: 45274500 7.65541 -5.07388 72.639 -3.50097 21.6947 22.356 71.5053 24.4062 1.85667 TIMING: 45274500 CPU: 36764.5, 0.00835963/step Wall: 36764.5, 0.00835963/step, 10.9732 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45274500 1923.7040 10460.8754 6834.4607 92.0712 -67787.1717 -610.9303 0.0000 0.0000 21763.5880 -27323.4027 307.5523 -49086.9907 -27166.2729 309.7201 -2.4826 9.8455 310725.6721 11.0779 10.4023 WRITING COORDINATES TO DCD FILE AT STEP 45275000 WRITING COORDINATES TO RESTART FILE AT STEP 45275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45275000 -51.8097 135.963 61.8342 135.963 -169.318 -368.949 61.8342 -368.949 -785.809 GPRESSURE: 45275000 -59.9454 107.256 -29.6783 138.143 -143.157 -328.029 -94.1853 -355.987 -709.058 PRESSAVG: 45275000 3.52238 15.1484 39.0438 15.1484 -48.0438 14.4694 39.0438 14.4694 18.4686 GPRESSAVG: 45275000 3.66744 14.7939 38.3452 14.5472 -47.8751 14.4152 37.8895 13.4073 17.2835 TIMING: 45275000 CPU: 36768.7, 0.00832559/step Wall: 36768.7, 0.0083256/step, 10.9273 hours remaining, 3845.535156 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: 45275000 1919.7053 10370.5950 6834.3899 76.1127 -67766.7618 -586.8097 0.0000 0.0000 22104.1559 -27048.6127 312.3650 -49152.7686 -26876.3644 310.1857 -335.6458 -304.0536 311549.1978 -8.6843 -8.9747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45275000 PRESSURE: 45275500 334.8 -583.883 115.599 -583.883 493.303 -62.2412 115.599 -62.2412 -366.87 GPRESSURE: 45275500 268.658 -377.21 52.8476 -439.672 578.961 -214.666 -113.673 125.215 -277.088 PRESSAVG: 45275500 2.21153 -53.1679 70.4622 -53.1679 -32.4179 40.6959 70.4622 40.6959 31.065 GPRESSAVG: 45275500 3.93885 -53.2774 72.0998 -52.5126 -34.407 41.6982 68.0357 40.6662 29.7404 TIMING: 45275500 CPU: 36772.9, 0.00836418/step Wall: 36772.9, 0.00836418/step, 10.9768 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45275500 1895.9888 10467.9461 6933.3076 101.1413 -67583.9580 -818.0179 0.0000 0.0000 22030.1280 -26973.4642 311.3189 -49003.5921 -26802.7915 311.6664 153.7444 190.1769 310240.7083 0.2862 -0.2426 LDB: ============= START OF LOAD BALANCING ============== 36775.1 LDB: ============== END OF LOAD BALANCING =============== 36775.1 LDB: =============== DONE WITH MIGRATION ================ 36775.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36775.4 LDB: Largest compute 952 load 0.039867 is 13.4% of average load 0.297385 LDB: Average compute 0.010233 is 3.4% of average load 0.297385 LDB: TIME 36775.4 LOAD: AVG 0.297385 MAX 0.319947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36775.4 LOAD: AVG 0.297385 MAX 0.319947 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36775.4 LOAD: AVG 0.297385 MAX 0.312186 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36775.4 LDB: =============== DONE WITH MIGRATION ================ 36775.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45276000 -180.348 26.2395 -93.0218 26.2395 51.5164 141.242 -93.0218 141.242 -177.943 GPRESSURE: 45276000 -363.353 -14.0105 -169.739 -27.7256 196.177 124.732 -76.0447 197.017 -59.9587 PRESSAVG: 45276000 50.7368 -6.23573 7.5345 -6.23573 -52.6879 -36.227 7.5345 -36.227 -10.7751 GPRESSAVG: 45276000 48.3753 -6.02123 7.5573 -6.33551 -53.9149 -33.0474 9.48605 -37.4459 -9.63651 TIMING: 45276000 CPU: 36777, 0.00832018/step Wall: 36777, 0.00832018/step, 10.9179 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45276000 1866.9153 10312.2539 6913.6502 89.7607 -67820.5002 -600.8179 0.0000 0.0000 22033.1578 -27205.5803 311.3617 -49238.7381 -27030.1213 310.8618 -102.2580 -75.7115 311289.2522 -4.2421 -5.0587 PRESSURE: 45276500 -632.067 144.399 -249.347 144.399 -325.125 92.0572 -249.347 92.0572 -554.078 GPRESSURE: 45276500 -467.052 142.228 -257.16 436.659 -281.099 3.07936 -184.07 86.6577 -683.868 PRESSAVG: 45276500 -0.954925 -5.49302 8.86569 -5.49302 -10.2691 22.8725 8.86569 22.8725 -16.5741 GPRESSAVG: 45276500 -0.629324 -4.88366 9.33103 -6.38043 -9.50837 21.3229 9.39686 21.2679 -15.9458 TIMING: 45276500 CPU: 36781.2, 0.00835095/step Wall: 36781.2, 0.00835095/step, 10.9571 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45276500 1923.8754 10316.0523 6850.6098 75.7871 -67706.6994 -694.7134 0.0000 0.0000 21943.6371 -27291.4510 310.0966 -49235.0881 -27110.2605 309.9279 -503.7566 -477.3399 311638.5152 -9.2660 -8.6945 PRESSURE: 45277000 -30.789 -168.355 11.0114 -168.355 -159.733 159.665 11.0114 159.665 -4.89042 GPRESSURE: 45277000 -33.3897 -132.952 -123.739 -45.2592 -50.937 48.8992 60.015 387.982 -75.2901 PRESSAVG: 45277000 7.33911 19.8935 37.7435 19.8935 18.7749 -4.64641 37.7435 -4.64641 8.7492 GPRESSAVG: 45277000 5.68147 21.6244 39.4456 19.2381 16.969 -1.86634 38.0651 -6.3197 9.31656 TIMING: 45277000 CPU: 36785.4, 0.00839996/step Wall: 36785.4, 0.00839996/step, 11.0203 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45277000 1875.6354 10413.8646 6834.8329 72.2118 -67717.9625 -733.4947 0.0000 0.0000 22121.7000 -27133.2124 312.6129 -49254.9125 -26957.3487 310.1146 -65.1373 -53.2056 311298.1895 11.6211 10.6557 LDB: ============= START OF LOAD BALANCING ============== 36788.5 LDB: ============== END OF LOAD BALANCING =============== 36788.5 LDB: =============== DONE WITH MIGRATION ================ 36788.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36788.8 LDB: Largest compute 754 load 0.040209 is 13.6% of average load 0.296178 LDB: Average compute 0.010197 is 3.4% of average load 0.296178 LDB: TIME 36788.8 LOAD: AVG 0.296178 MAX 0.320088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36788.8 LOAD: AVG 0.296178 MAX 0.320088 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36788.8 LOAD: AVG 0.296178 MAX 0.312326 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36788.8 LDB: =============== DONE WITH MIGRATION ================ 36788.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45277500 401.818 92.8577 91.0815 92.8577 -49.5752 -598.475 91.0815 -598.475 343.979 GPRESSURE: 45277500 417.735 -13.6697 185.14 41.868 -124.078 -621.366 -179.386 -673.742 494.913 PRESSAVG: 45277500 -0.921569 -42.8225 8.22964 -42.8225 -2.13037 9.80982 8.22964 9.80982 7.27628 GPRESSAVG: 45277500 -0.130413 -41.0552 10.0245 -42.0227 -2.14157 9.25757 6.00357 10.4092 6.86832 TIMING: 45277500 CPU: 36789.6, 0.00836403/step Wall: 36789.6, 0.00836403/step, 10.972 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45277500 1836.3227 10291.0452 6853.4109 77.9437 -67908.2091 -593.3249 0.0000 0.0000 21960.6149 -27482.1966 310.3365 -49442.8115 -27305.4877 311.0944 232.0738 262.8565 311727.2172 1.4081 1.5321 PRESSURE: 45278000 -39.6187 -426.053 -371.045 -426.053 265.807 122.749 -371.045 122.749 141.983 GPRESSURE: 45278000 -46.1788 -234.661 -305.828 -539.972 143.962 200.865 -219.215 183.566 302.784 PRESSAVG: 45278000 -45.9059 2.33198 66.2026 2.33198 12.1591 4.41537 66.2026 4.41537 7.0174 GPRESSAVG: 45278000 -46.8881 0.589559 64.2709 3.24426 10.7563 4.68997 64.9209 4.78968 7.28023 TIMING: 45278000 CPU: 36793.8, 0.00833978/step Wall: 36793.8, 0.00833978/step, 10.939 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45278000 1898.8928 10365.2160 6846.2232 79.2097 -67727.8750 -721.9494 0.0000 0.0000 21919.7515 -27340.5313 309.7591 -49260.2828 -27165.0466 309.9762 122.7238 133.5225 311029.7588 -8.9098 -9.6172 PRESSURE: 45278500 20.7866 396.853 111.572 396.853 -99.7723 152.996 111.572 152.996 -764.749 GPRESSURE: 45278500 -70.6942 278.467 126.085 476.477 -119.91 165.585 239.216 84.7665 -565.516 PRESSAVG: 45278500 -51.6013 -1.22718 30.2261 -1.22718 43.5132 -11.9578 30.2261 -11.9578 3.46911 GPRESSAVG: 45278500 -52.0283 -2.56842 28.8479 -2.57519 43.983 -12.2384 29.9443 -10.9303 4.33904 TIMING: 45278500 CPU: 36797.9, 0.00835069/step Wall: 36797.9, 0.00835069/step, 10.9522 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45278500 1899.1850 10367.3712 6871.6074 75.9761 -67952.5108 -677.9587 0.0000 0.0000 21853.8939 -27562.4359 308.8284 -49416.3298 -27382.0630 308.7304 -281.2448 -252.0402 310997.6273 -1.5397 -1.2354 LDB: ============= START OF LOAD BALANCING ============== 36801.9 LDB: ============== END OF LOAD BALANCING =============== 36801.9 LDB: =============== DONE WITH MIGRATION ================ 36801.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36802.2 LDB: Largest compute 952 load 0.041034 is 13.9% of average load 0.295973 LDB: Average compute 0.010201 is 3.4% of average load 0.295973 LDB: TIME 36802.2 LOAD: AVG 0.295973 MAX 0.314296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36802.2 LOAD: AVG 0.295973 MAX 0.314296 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36802.2 LOAD: AVG 0.295973 MAX 0.312071 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36802.2 LDB: =============== DONE WITH MIGRATION ================ 36802.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45279000 -349.299 -26.1507 197.347 -26.1507 -104.716 17.15 197.347 17.15 174.046 GPRESSURE: 45279000 -324.941 181.822 192.169 15.7584 -43.1317 234.978 10.4913 -134.711 62.2845 PRESSAVG: 45279000 21.3478 18.045 -12.2662 18.045 -57.0885 -14.3575 -12.2662 -14.3575 -1.55205 GPRESSAVG: 45279000 20.5826 21.0034 -12.5146 19.7252 -55.8962 -12.7345 -12.1497 -13.8632 -2.76077 TIMING: 45279000 CPU: 36802.2, 0.0084516/step Wall: 36802.2, 0.0084516/step, 11.0833 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45279000 1833.0636 10357.6081 6908.6030 79.9244 -67798.9307 -738.4960 0.0000 0.0000 21949.7623 -27408.4653 310.1832 -49358.2276 -27239.8018 309.2566 -93.3230 -101.9294 310787.5632 -12.4309 -12.6915 PRESSURE: 45279500 -83.4211 -330.008 22.1484 -330.008 -502.767 276.189 22.1484 276.189 -497.59 GPRESSURE: 45279500 -144.223 -186.821 102.973 -364.713 -445.362 37.3096 -169.049 305.172 -428.545 PRESSAVG: 45279500 36.8639 21.6523 -13.9317 21.6523 10.6539 14.036 -13.9317 14.036 7.48334 GPRESSAVG: 45279500 36.608 20.5219 -14.3949 22.1232 10.2406 14.5099 -12.8682 14.9257 9.52766 TIMING: 45279500 CPU: 36806.3, 0.00834252/step Wall: 36806.3, 0.00834252/step, 10.9391 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45279500 1876.2911 10396.6767 6874.4395 95.9870 -67635.9086 -884.4711 0.0000 0.0000 21997.2746 -27279.7109 310.8546 -49276.9855 -27117.1932 309.5028 -361.2594 -339.3767 310198.6582 18.3337 18.7921 WRITING COORDINATES TO DCD FILE AT STEP 45280000 WRITING COORDINATES TO RESTART FILE AT STEP 45280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45280000 -191.985 -169.589 -73.7172 -169.589 289.096 289.492 -73.7172 289.492 373.075 GPRESSURE: 45280000 -141.131 -324.889 -9.90128 -68.7444 209.426 418.786 -142.953 279.799 462.215 PRESSAVG: 45280000 57.9219 52.3411 -7.98767 52.3411 -44.7246 21.6998 -7.98767 21.6998 -2.10844 GPRESSAVG: 45280000 58.4868 53.6583 -5.9193 52.4753 -42.6879 19.8784 -8.55536 23.6346 -2.6869 TIMING: 45280000 CPU: 36810.5, 0.0084036/step Wall: 36810.5, 0.0084036/step, 11.0181 hours remaining, 3845.535156 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: 45280000 1896.9634 10401.8048 6869.9931 87.0751 -67748.5564 -538.3642 0.0000 0.0000 21831.1937 -27199.8905 308.5076 -49031.0842 -27028.9623 309.9797 156.7285 176.8369 310705.6937 3.6963 4.3707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45280000 LDB: ============= START OF LOAD BALANCING ============== 36815.3 LDB: ============== END OF LOAD BALANCING =============== 36815.3 LDB: =============== DONE WITH MIGRATION ================ 36815.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36815.6 LDB: Largest compute 94 load 0.037918 is 12.8% of average load 0.297306 LDB: Average compute 0.010247 is 3.4% of average load 0.297306 LDB: TIME 36815.6 LOAD: AVG 0.297306 MAX 0.320939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36815.6 LOAD: AVG 0.297306 MAX 0.320939 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36815.6 LOAD: AVG 0.297306 MAX 0.313511 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36815.6 LDB: =============== DONE WITH MIGRATION ================ 36815.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45280500 -52.0797 -146.562 138.531 -146.562 412.827 73.734 138.531 73.734 80.6716 GPRESSURE: 45280500 72.0538 -144.541 124.775 -160.407 232.763 -77.1576 95.2637 115.047 166.604 PRESSAVG: 45280500 11.8246 42.1845 38.0467 42.1845 -12.4674 -36.5219 38.0467 -36.5219 8.31623 GPRESSAVG: 45280500 10.8985 41.1461 38.0202 39.0208 -12.9358 -38.6331 36.968 -37.7734 10.383 TIMING: 45280500 CPU: 36814.7, 0.00834485/step Wall: 36814.7, 0.00834485/step, 10.9399 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45280500 1832.3811 10365.6486 6810.4432 79.7312 -67654.7389 -617.1974 0.0000 0.0000 22015.8428 -27167.8894 311.1170 -49183.7322 -26996.6936 309.3482 147.1397 157.1403 311773.6700 2.5578 2.7819 PRESSURE: 45281000 456.245 -226.399 285.351 -226.399 1046.53 -75.5373 285.351 -75.5373 508.491 GPRESSURE: 45281000 304.453 -79.1259 30.0302 -261.68 1146.14 -27.6277 236.897 -226.642 576.787 PRESSAVG: 45281000 -25.7778 70.1216 68.7005 70.1216 6.87956 -57.891 68.7005 -57.891 -18.2244 GPRESSAVG: 45281000 -26.5705 70.8941 69.7294 70.9596 7.40067 -56.6823 68.7995 -59.2733 -18.3252 TIMING: 45281000 CPU: 36818.9, 0.00831345/step Wall: 36818.9, 0.00831345/step, 10.8975 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45281000 1876.3536 10406.3570 6803.0795 72.8526 -67858.6614 -353.4753 0.0000 0.0000 22151.7331 -26901.7609 313.0373 -49053.4940 -26732.9879 311.1283 670.4209 675.7945 311330.5834 -12.3742 -12.4983 PRESSURE: 45281500 -208.08 567.242 118.784 567.242 92.3552 -170.904 118.784 -170.904 67.3771 GPRESSURE: 45281500 -162.604 502.94 28.5717 403.899 192.771 196.96 190.003 -110.503 -50.6578 PRESSAVG: 45281500 -32.6445 3.4048 -29.4686 3.4048 21.4371 0.22843 -29.4686 0.22843 10.5189 GPRESSAVG: 45281500 -33.4147 3.46898 -31.3667 2.72066 23.9472 -0.0373601 -28.0115 1.55584 11.7187 TIMING: 45281500 CPU: 36823, 0.00832817/step Wall: 36823, 0.00832817/step, 10.9157 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45281500 1856.2186 10296.6774 6840.2305 78.1295 -67529.2530 -655.0071 0.0000 0.0000 21973.3913 -27139.6127 310.5171 -49113.0040 -26963.4913 310.8616 -16.1158 -6.8301 311424.2940 -0.2295 0.7504 LDB: ============= START OF LOAD BALANCING ============== 36828.6 LDB: ============== END OF LOAD BALANCING =============== 36828.6 LDB: =============== DONE WITH MIGRATION ================ 36828.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36828.9 LDB: Largest compute 3189 load 0.038619 is 13.0% of average load 0.296854 LDB: Average compute 0.010196 is 3.4% of average load 0.296854 LDB: TIME 36828.9 LOAD: AVG 0.296854 MAX 0.31446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36828.9 LOAD: AVG 0.296854 MAX 0.31446 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36828.9 LOAD: AVG 0.296854 MAX 0.312865 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36828.9 LDB: =============== DONE WITH MIGRATION ================ 36828.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45282000 31.4124 141.515 152.179 141.515 -268.609 249.266 152.179 249.266 166.509 GPRESSURE: 45282000 -5.0236 149.677 -146.872 148.762 -214.5 117.633 196.403 172.575 213.306 PRESSAVG: 45282000 16.7298 0.547561 -9.00534 0.547561 30.2411 0.403391 -9.00534 0.403391 -8.53274 GPRESSAVG: 45282000 15.4408 2.58319 -10.1506 -0.0616664 28.5349 0.49046 -9.62967 0.991439 -7.7712 TIMING: 45282000 CPU: 36827.2, 0.00834281/step Wall: 36827.2, 0.00834281/step, 10.9337 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45282000 1891.0645 10337.4640 6878.1222 82.9795 -67630.6841 -734.1276 0.0000 0.0000 22202.1426 -26973.0388 313.7497 -49175.1814 -26804.8296 310.9025 -23.5626 -2.0723 311773.4518 12.8127 12.0682 PRESSURE: 45282500 -43.495 60.1114 -48.1632 60.1114 -871.051 430.14 -48.1632 430.14 -567.46 GPRESSURE: 45282500 -61.903 56.5304 126.995 122.245 -847.096 336.787 50.5646 392.078 -459.351 PRESSAVG: 45282500 -21.9459 -20.7705 -22.6599 -20.7705 10.1309 4.04587 -22.6599 4.04587 51.743 GPRESSAVG: 45282500 -22.8403 -21.1088 -21.2944 -18.5219 12.2273 4.1267 -24.545 4.02716 50.2564 TIMING: 45282500 CPU: 36831.4, 0.00835319/step Wall: 36831.4, 0.00835319/step, 10.9462 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45282500 1939.2173 10261.3746 6878.1108 85.5789 -67519.9439 -719.3824 0.0000 0.0000 21896.0319 -27179.0127 309.4239 -49075.0447 -27004.9132 311.3351 -494.0020 -456.1165 311077.2302 13.3094 13.2145 PRESSURE: 45283000 -528.351 399.953 -21.8451 399.953 -107.287 44.3505 -21.8451 44.3505 216.285 GPRESSURE: 45283000 -568.851 341.964 -36.3775 616.161 39.8829 -31.7618 -80.2521 103.074 221.434 PRESSAVG: 45283000 -38.0086 27.9671 -46.3681 27.9671 -33.0474 1.32846 -46.3681 1.32846 22.366 GPRESSAVG: 45283000 -38.7245 29.533 -45.5166 24.7341 -33.2685 4.17104 -46.9675 0.118875 22.6127 TIMING: 45283000 CPU: 36835.5, 0.00833615/step Wall: 36835.5, 0.00833615/step, 10.9227 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45283000 1883.0320 10206.9633 6885.2663 87.8629 -67593.0469 -752.2025 0.0000 0.0000 21940.2463 -27341.8786 310.0487 -49282.1248 -27164.0889 310.4748 -139.7844 -102.5113 311838.5501 -16.2300 -16.4601 PRESSURE: 45283500 845.552 -58.8403 75.0363 -58.8403 460.567 100.741 75.0363 100.741 -232.302 GPRESSURE: 45283500 843.311 -4.35661 138.31 5.10711 443.53 -79.0638 38.6941 180.797 -177.992 PRESSAVG: 45283500 2.11202 -61.656 39.5247 -61.656 33.407 -40.9892 39.5247 -40.9892 0.691982 GPRESSAVG: 45283500 1.25186 -63.726 38.742 -61.9802 34.0892 -41.0397 40.387 -42.1809 0.477298 TIMING: 45283500 CPU: 36839.7, 0.00834719/step Wall: 36839.7, 0.00834719/step, 10.936 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45283500 1829.5819 10331.6631 6903.8876 83.3967 -68072.2146 -399.1008 0.0000 0.0000 21778.6848 -27544.1012 307.7656 -49322.7860 -27376.8388 310.4701 357.9392 369.6165 310547.2458 12.0703 11.9395 LDB: ============= START OF LOAD BALANCING ============== 36842 LDB: ============== END OF LOAD BALANCING =============== 36842 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36842 LDB: ============= START OF LOAD BALANCING ============== 36842.3 LDB: Largest compute 2940 load 0.038072 is 12.8% of average load 0.297050 LDB: Average compute 0.010214 is 3.4% of average load 0.297050 LDB: TIME 36842.3 LOAD: AVG 0.29705 MAX 0.322311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36842.3 LOAD: AVG 0.29705 MAX 0.322311 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36842.3 LOAD: AVG 0.29705 MAX 0.312711 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36842.3 LDB: =============== DONE WITH MIGRATION ================ 36842.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45284000 269.367 18.0546 238.173 18.0546 302.154 -292.658 238.173 -292.658 795.082 GPRESSURE: 45284000 168.093 -30.1699 196.435 115.288 399.626 -431.775 -113.991 -256.958 769.651 PRESSAVG: 45284000 -11.3076 -11.6113 -9.69139 -11.6113 -12.1583 -21.9847 -9.69139 -21.9847 -6.22719 GPRESSAVG: 45284000 -11.2056 -12.7981 -8.39959 -11.4134 -11.1184 -23.3157 -8.57718 -21.4225 -7.90971 TIMING: 45284000 CPU: 36843.9, 0.00833014/step Wall: 36843.9, 0.00833014/step, 10.9125 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45284000 1792.9766 10395.0465 6879.3631 78.5348 -67800.2183 -692.2528 0.0000 0.0000 22023.9723 -27322.5777 311.2319 -49346.5500 -27150.5845 309.5416 455.5342 445.7901 311487.7500 -9.8977 -10.0779 PRESSURE: 45284500 271.87 -200.986 373.84 -200.986 27.7094 -6.87542 373.84 -6.87542 -476.27 GPRESSURE: 45284500 174.679 -163.748 324.546 -22.0144 25.6087 -28.5526 234.914 -88.8189 -337.958 PRESSAVG: 45284500 6.42613 -35.37 39.0975 -35.37 -14.2497 -4.28725 39.0975 -4.28725 -10.8028 GPRESSAVG: 45284500 7.81889 -36.6493 39.3584 -34.365 -14.7949 -3.61601 40.3981 -2.85197 -12.7363 TIMING: 45284500 CPU: 36848.1, 0.00833954/step Wall: 36848.1, 0.00833955/step, 10.9236 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45284500 1888.7526 10342.0217 6857.5629 94.1692 -67787.4550 -585.6454 0.0000 0.0000 22098.5753 -27092.0187 312.2861 -49190.5940 -26910.5594 310.3599 -58.8968 -45.8898 309762.0380 -6.2088 -6.5708 WRITING COORDINATES TO DCD FILE AT STEP 45285000 WRITING COORDINATES TO RESTART FILE AT STEP 45285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45285000 281.805 -205.522 -155.375 -205.522 322.024 372.809 -155.375 372.809 192.969 GPRESSURE: 45285000 245.906 -30.2031 -282.982 -354.784 454.733 387.044 -33.4652 344.921 155.542 PRESSAVG: 45285000 -1.05023 -19.2524 35.3896 -19.2524 6.3834 -13.5828 35.3896 -13.5828 29.33 GPRESSAVG: 45285000 -1.79544 -18.4665 35.0078 -22.3831 7.34305 -11.31 34.7559 -16.6091 29.6295 TIMING: 45285000 CPU: 36852.2, 0.00838806/step Wall: 36852.2, 0.00838806/step, 10.986 hours remaining, 3845.535156 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: 45285000 1891.1944 10419.4974 6840.8128 78.8802 -67732.1306 -573.2613 0.0000 0.0000 22007.7259 -27067.2813 311.0023 -49075.0072 -26898.7695 311.7028 265.5995 285.3935 310319.9537 11.5544 11.7257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45285000 LDB: ============= START OF LOAD BALANCING ============== 36855.3 LDB: ============== END OF LOAD BALANCING =============== 36855.3 LDB: =============== DONE WITH MIGRATION ================ 36855.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36855.7 LDB: Largest compute 952 load 0.036429 is 12.3% of average load 0.297192 LDB: Average compute 0.010237 is 3.4% of average load 0.297192 LDB: TIME 36855.7 LOAD: AVG 0.297192 MAX 0.321927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36855.7 LOAD: AVG 0.297192 MAX 0.321927 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36855.7 LOAD: AVG 0.297192 MAX 0.313375 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36855.7 LDB: =============== DONE WITH MIGRATION ================ 36855.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45285500 482.206 -216.713 -337.524 -216.713 125.669 569.33 -337.524 569.33 -196.475 GPRESSURE: 45285500 508.428 -220.038 -329.886 -244.551 194.292 634.805 -443.289 468.886 -247.003 PRESSAVG: 45285500 18.6342 12.2706 -47.0654 12.2706 47.307 30.1977 -47.0654 30.1977 0.683687 GPRESSAVG: 45285500 18.8211 8.00329 -46.7781 12.3119 47.0599 30.6382 -46.8375 33.8583 1.52199 TIMING: 45285500 CPU: 36856.5, 0.00841335/step Wall: 36856.5, 0.00841335/step, 11.018 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45285500 1822.3066 10268.5307 6817.5326 96.1112 -67895.2187 -465.6253 0.0000 0.0000 21875.9398 -27480.4230 309.1400 -49356.3628 -27308.5977 311.0951 137.1333 151.9056 310969.4819 22.2083 22.4677 PRESSURE: 45286000 -105.462 -11.7034 90.7154 -11.7034 -393.562 -62.3596 90.7154 -62.3596 -632.548 GPRESSURE: 45286000 44.0652 83.6565 121.62 82.1585 -318.348 17.4218 195.324 29.8249 -749.418 PRESSAVG: 45286000 -44.2796 -53.6771 -53.7512 -53.6771 95.3877 41.8645 -53.7512 41.8645 25.5521 GPRESSAVG: 45286000 -44.7157 -54.0217 -53.8416 -53.2681 95.7256 43.231 -52.7372 42.0696 27.173 TIMING: 45286000 CPU: 36860.7, 0.00840703/step Wall: 36860.7, 0.00840703/step, 11.0085 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45286000 1904.8933 10283.2203 6862.4786 88.4437 -67916.9421 -551.7398 0.0000 0.0000 21982.8674 -27346.7785 310.6510 -49329.6460 -27169.2472 309.4746 -377.1906 -341.2335 310657.7426 25.5534 26.0609 PRESSURE: 45286500 58.3173 -172.584 425.605 -172.584 308.417 268.634 425.605 268.634 -216.181 GPRESSURE: 45286500 186.926 -95.6178 468.778 -48.9439 228.691 261.743 397.986 86.1134 -199.756 PRESSAVG: 45286500 17.9938 7.00312 -8.58885 7.00312 35.1126 39.3256 -8.58885 39.3256 7.8626 GPRESSAVG: 45286500 17.9455 5.96341 -10.052 7.99746 35.4342 39.289 -8.44114 40.0482 6.02166 TIMING: 45286500 CPU: 36864.8, 0.00833509/step Wall: 36864.8, 0.00833509/step, 10.9132 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45286500 1877.2396 10332.7760 6870.2597 84.3560 -67957.4217 -502.7468 0.0000 0.0000 21854.8262 -27440.7109 308.8416 -49295.5371 -27265.0149 310.1334 50.1846 71.9538 311124.5911 20.3230 19.8005 LDB: ============= START OF LOAD BALANCING ============== 36868.7 LDB: ============== END OF LOAD BALANCING =============== 36868.7 LDB: =============== DONE WITH MIGRATION ================ 36868.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36869.1 LDB: Largest compute 1378 load 0.039767 is 13.4% of average load 0.297028 LDB: Average compute 0.010236 is 3.4% of average load 0.297028 LDB: TIME 36869.1 LOAD: AVG 0.297028 MAX 0.318183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36869.1 LOAD: AVG 0.297028 MAX 0.318183 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36869.1 LOAD: AVG 0.297028 MAX 0.312788 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36869.1 LDB: =============== DONE WITH MIGRATION ================ 36869.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45287000 -152.543 -155.729 -139.024 -155.729 478.75 267.315 -139.024 267.315 230.68 GPRESSURE: 45287000 -85.9471 -16.6256 -158.976 -136.998 513.439 310.955 -243.457 -59.3271 212.493 PRESSAVG: 45287000 -78.91 -14.7125 -11.1087 -14.7125 63.025 18.082 -11.1087 18.082 -23.1387 GPRESSAVG: 45287000 -77.3278 -12.5903 -10.0723 -16.9209 64.9469 18.2702 -9.95261 19.8859 -23.133 TIMING: 45287000 CPU: 36869, 0.00838383/step Wall: 36869, 0.00838383/step, 10.9758 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45287000 1865.7842 10373.8645 6877.0709 86.5916 -67967.2334 -609.3440 0.0000 0.0000 21968.4417 -27404.8244 310.4471 -49373.2662 -27234.5321 309.5754 185.6290 213.3282 309772.7725 -13.0079 -11.8380 PRESSURE: 45287500 17.5926 147.246 146.188 147.246 0.146255 -27.969 146.188 -27.969 190.7 GPRESSURE: 45287500 -4.69336 79.8715 86.734 93.3761 112.695 -100.3 121.54 96.1954 174.473 PRESSAVG: 45287500 12.6033 -6.45892 7.14639 -6.45892 102.612 20.97 7.14639 20.97 0.251563 GPRESSAVG: 45287500 13.6529 -8.20657 6.54834 -5.6759 103.181 19.2975 8.93061 21.9961 -1.02759 TIMING: 45287500 CPU: 36873.2, 0.00836577/step Wall: 36873.2, 0.00836577/step, 10.951 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45287500 1886.9456 10371.4763 6893.9250 80.4602 -67730.6592 -667.6654 0.0000 0.0000 21814.9879 -27350.5296 308.2786 -49165.5175 -27185.3216 310.4022 69.4797 94.1583 310819.3530 38.4891 38.6022 PRESSURE: 45288000 -1094.16 -164.647 59.2004 -164.647 -930.938 -174.893 59.2004 -174.893 -948.082 GPRESSURE: 45288000 -953.933 -42.1126 43.3948 -236.877 -1066.81 -68.6137 146.722 -271.563 -923.472 PRESSAVG: 45288000 -45.0708 -43.1438 -56.7898 -43.1438 2.47705 24.2459 -56.7898 24.2459 22.3202 GPRESSAVG: 45288000 -46.8668 -41.022 -57.0999 -44.6702 2.50128 25.1794 -55.2558 23.9662 24.1803 TIMING: 45288000 CPU: 36877.4, 0.00834348/step Wall: 36877.4, 0.00834348/step, 10.9207 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45288000 1852.5695 10280.4379 6867.4126 81.8178 -67584.8244 -962.5232 0.0000 0.0000 21856.9713 -27608.1385 308.8719 -49465.1098 -27444.5880 309.5265 -991.0590 -981.4057 311319.8732 -6.7578 -6.7284 LDB: ============= START OF LOAD BALANCING ============== 36882.1 LDB: ============== END OF LOAD BALANCING =============== 36882.1 LDB: =============== DONE WITH MIGRATION ================ 36882.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36882.4 LDB: Largest compute 754 load 0.037064 is 12.5% of average load 0.297391 LDB: Average compute 0.010252 is 3.4% of average load 0.297391 LDB: TIME 36882.4 LOAD: AVG 0.297391 MAX 0.323229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36882.4 LOAD: AVG 0.297391 MAX 0.323229 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36882.4 LOAD: AVG 0.297391 MAX 0.312769 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36882.5 LDB: =============== DONE WITH MIGRATION ================ 36882.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45288500 162.575 1.48648 225.6 1.48648 -270.927 268.126 225.6 268.126 124.15 GPRESSURE: 45288500 270.612 23.1626 227.726 107.784 -82.1262 136.332 286.497 181.062 -118.421 PRESSAVG: 45288500 0.338569 -15.713 6.30655 -15.713 36.8382 -12.7578 6.30655 -12.7578 -12.58 GPRESSAVG: 45288500 -0.241972 -15.8931 4.39011 -11.5643 37.4932 -13.7695 5.60163 -11.2242 -12.3456 TIMING: 45288500 CPU: 36881.6, 0.0083632/step Wall: 36881.6, 0.0083632/step, 10.9453 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45288500 1863.0165 10350.1753 6791.7504 72.6776 -67869.9306 -582.4870 0.0000 0.0000 21927.6306 -27447.1674 309.8704 -49374.7979 -27272.6912 309.1474 5.2659 23.3550 309830.5771 8.1989 8.3019 PRESSURE: 45289000 341.201 -381.494 -299.934 -381.494 -484.305 70.8462 -299.934 70.8462 -376.541 GPRESSURE: 45289000 251.179 -323.866 -235.742 -333.582 -156.575 28.7082 -313.764 61.429 -564.559 PRESSAVG: 45289000 -59.6555 -39.6106 -54.3829 -39.6106 63.1209 23.6203 -54.3829 23.6203 -0.737138 GPRESSAVG: 45289000 -61.7286 -41.6032 -53.4651 -38.6237 63.6464 23.9388 -55.5537 21.2095 -2.36408 TIMING: 45289000 CPU: 36885.7, 0.00833655/step Wall: 36885.7, 0.00833654/step, 10.9093 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45289000 1846.1286 10379.8018 6877.3289 78.4591 -67605.8895 -830.0515 0.0000 0.0000 21915.5798 -27338.6427 309.7001 -49254.2225 -27173.8781 310.3528 -173.2151 -156.6518 311021.6554 0.9094 -0.1487 PRESSURE: 45289500 55.7767 81.1273 -191.889 81.1273 -539.801 -91.7581 -191.889 -91.7581 -639.486 GPRESSURE: 45289500 88.1232 -30.3326 109.401 80.7241 -616.709 -35.7441 -214.463 -59.9197 -563.226 PRESSAVG: 45289500 -61.3483 -16.6629 -14.2498 -16.6629 9.97436 18.1825 -14.2498 18.1825 -28.2754 GPRESSAVG: 45289500 -60.359 -16.0409 -14.3599 -20.0116 9.63669 16.5687 -13.9143 20.6092 -29.4059 TIMING: 45289500 CPU: 36889.9, 0.00833351/step Wall: 36889.9, 0.00833351/step, 10.9042 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45289500 1861.2351 10342.3237 6867.6378 97.0048 -67719.5394 -554.9269 0.0000 0.0000 22102.1483 -27004.1166 312.3366 -49106.2649 -26826.0468 310.9389 -374.5033 -363.9375 311128.6391 -26.5498 -26.7094 LDB: ============= START OF LOAD BALANCING ============== 36895.5 LDB: ============== END OF LOAD BALANCING =============== 36895.5 LDB: =============== DONE WITH MIGRATION ================ 36895.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36895.8 LDB: Largest compute 2936 load 0.040238 is 13.6% of average load 0.296035 LDB: Average compute 0.010212 is 3.4% of average load 0.296035 LDB: TIME 36895.8 LOAD: AVG 0.296035 MAX 0.331095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36895.8 LOAD: AVG 0.296035 MAX 0.331095 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36895.8 LOAD: AVG 0.296035 MAX 0.312004 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36895.8 LDB: =============== DONE WITH MIGRATION ================ 36895.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45290000 WRITING COORDINATES TO RESTART FILE AT STEP 45290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45290000 -197.286 152.924 -19.3038 152.924 -517.798 -145.17 -19.3038 -145.17 118.046 GPRESSURE: 45290000 -88.7301 264.346 64.0737 -4.54548 -554.179 27.9224 -48.4928 -77.8534 87.8355 PRESSAVG: 45290000 -43.5253 -43.7042 3.12887 -43.7042 9.15663 43.5354 3.12887 43.5354 32.6402 GPRESSAVG: 45290000 -44.9145 -42.8822 3.20229 -42.9295 8.71877 43.6165 1.67084 42.8757 32.6459 TIMING: 45290000 CPU: 36894.1, 0.0084023/step Wall: 36894.1, 0.0084023/step, 10.993 hours remaining, 3845.535156 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: 45290000 1844.0479 10374.1872 6849.8442 76.3330 -67582.2184 -770.1142 0.0000 0.0000 21978.4536 -27229.4667 310.5886 -49207.9203 -27052.8696 311.2461 -199.0129 -185.0246 311124.9831 -0.5761 -1.1833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45290000 PRESSURE: 45290500 311.83 152.911 -434.152 152.911 678.965 78.362 -434.152 78.362 -8.74801 GPRESSURE: 45290500 352.929 184.008 -349.927 335.829 808.779 103.798 -612.194 130.355 -77.9464 PRESSAVG: 45290500 44.8742 -17.7408 -17.8519 -17.7408 -26.2128 61.101 -17.8519 61.101 -2.13798 GPRESSAVG: 45290500 45.3814 -18.1197 -18.7539 -18.1434 -26.3326 63.1741 -19.5363 62.3025 -2.87699 TIMING: 45290500 CPU: 36898.3, 0.00836684/step Wall: 36898.3, 0.00836684/step, 10.9455 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45290500 1853.0721 10317.6585 6896.9027 84.5007 -67787.8104 -670.7829 0.0000 0.0000 21908.5308 -27397.9286 309.6005 -49306.4594 -27219.3211 310.5687 327.3491 361.2538 310310.1112 5.5078 5.3906 PRESSURE: 45291000 -182.866 -262.167 -138.388 -262.167 76.2838 -239.924 -138.388 -239.924 541.714 GPRESSURE: 45291000 -220.785 -172.184 -91.9291 -276.448 93.1681 -137.605 -254.609 -239.232 547.224 PRESSAVG: 45291000 14.1551 -28.3162 -59.7069 -28.3162 -14.4698 -15.0967 -59.7069 -15.0967 4.44728 GPRESSAVG: 45291000 15.6119 -26.6576 -61.419 -29.7242 -17.1464 -15.3006 -56.9515 -13.5973 2.72742 TIMING: 45291000 CPU: 36902.5, 0.00838023/step Wall: 36902.5, 0.00838023/step, 10.9618 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45291000 1866.8210 10355.4327 6821.3052 74.9561 -67894.4953 -615.8088 0.0000 0.0000 21926.6620 -27465.1272 309.8567 -49391.7893 -27299.7173 308.9436 145.0438 139.8689 310606.2439 1.3775 0.3976 PRESSURE: 45291500 84.2584 -18.2651 108.789 -18.2651 235.786 -114.139 108.789 -114.139 -366.448 GPRESSURE: 45291500 165.965 114.353 261.711 -3.38366 216.279 -104.284 324.679 -50.3604 -337.006 PRESSAVG: 45291500 -41.7948 15.4222 -15.1114 15.4222 75.8338 -69.8816 -15.1114 -69.8816 0.915123 GPRESSAVG: 45291500 -42.3621 13.3923 -14.9381 14.2192 77.0075 -69.5577 -15.0323 -70.1261 0.296248 TIMING: 45291500 CPU: 36906.7, 0.0083798/step Wall: 36906.7, 0.00837981/step, 10.9601 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45291500 1863.6990 10322.6029 6870.6355 74.3246 -67721.3719 -607.4609 0.0000 0.0000 21861.5827 -27335.9882 308.9371 -49197.5709 -27176.0046 309.3776 -15.4681 15.0792 311063.5075 11.6514 11.6472 LDB: ============= START OF LOAD BALANCING ============== 36908.9 LDB: ============== END OF LOAD BALANCING =============== 36908.9 LDB: =============== DONE WITH MIGRATION ================ 36908.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36909.2 LDB: Largest compute 952 load 0.039855 is 13.4% of average load 0.296330 LDB: Average compute 0.010211 is 3.4% of average load 0.296330 LDB: TIME 36909.2 LOAD: AVG 0.29633 MAX 0.320469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36909.2 LOAD: AVG 0.29633 MAX 0.320469 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36909.2 LOAD: AVG 0.29633 MAX 0.312279 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36909.2 LDB: =============== DONE WITH MIGRATION ================ 36909.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45292000 -420.367 -7.92639 3.1157 -7.92639 153.235 346.513 3.1157 346.513 -250.193 GPRESSURE: 45292000 -300.282 229.143 115.603 -2.48405 136.427 272.28 244.303 121.47 -237.499 PRESSAVG: 45292000 -74.5877 18.8342 21.9815 18.8342 12.3616 -20.3159 21.9815 -20.3159 2.18721 GPRESSAVG: 45292000 -75.4216 18.623 22.2801 18.683 10.0252 -21.9202 20.6929 -22.4387 1.79094 TIMING: 45292000 CPU: 36910.9, 0.00846499/step Wall: 36910.9, 0.00846499/step, 11.0703 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45292000 1904.7172 10443.4731 6845.9519 74.2447 -67870.4459 -666.4085 0.0000 0.0000 21923.3393 -27345.1282 309.8098 -49268.4675 -27177.9757 309.3207 -172.4417 -133.7845 310748.8056 -20.0130 -21.2018 PRESSURE: 45292500 -365.536 -56.1592 -338.574 -56.1592 19.9037 -0.950649 -338.574 -0.950649 210.112 GPRESSURE: 45292500 -321.533 -84.0886 -184.026 -163.56 52.5298 50.8395 -309.7 -22.3265 191.663 PRESSAVG: 45292500 -81.7072 21.6085 26.0538 21.6085 44.9252 -1.34623 26.0538 -1.34623 5.04809 GPRESSAVG: 45292500 -82.2583 20.5674 24.9882 23.6761 46.1397 -2.8979 27.3489 -2.12384 5.62034 TIMING: 45292500 CPU: 36915.1, 0.00839898/step Wall: 36915.1, 0.00839898/step, 10.9828 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45292500 1845.2593 10246.0964 6856.0366 80.2781 -68034.7309 -566.5270 0.0000 0.0000 21979.9773 -27593.6103 310.6102 -49573.5876 -27422.8908 309.7072 -45.1737 -25.7802 310007.4348 -10.5780 -10.1661 PRESSURE: 45293000 439.696 46.2977 -251.706 46.2977 122.272 -392.341 -251.706 -392.341 121.423 GPRESSURE: 45293000 542.731 75.0994 -298.302 -116.055 172.92 -348.703 -281.841 -268.97 96.8567 PRESSAVG: 45293000 -7.91376 26.1469 -28.8792 26.1469 21.8337 15.686 -28.8792 15.686 -14.1184 GPRESSAVG: 45293000 -9.3977 24.6559 -27.8583 22.8912 21.7043 17.3487 -29.8969 16.4541 -14.9783 TIMING: 45293000 CPU: 36919.3, 0.00839011/step Wall: 36919.3, 0.00839011/step, 10.9701 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45293000 1843.8104 10265.3484 6800.6759 87.0912 -67786.1096 -643.6547 0.0000 0.0000 21886.2559 -27546.5826 309.2857 -49432.8385 -27377.4799 309.4534 227.7974 270.8358 309760.3618 -0.0661 -0.8906 LDB: ============= START OF LOAD BALANCING ============== 36922.4 LDB: ============== END OF LOAD BALANCING =============== 36922.4 LDB: =============== DONE WITH MIGRATION ================ 36922.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36922.7 LDB: Largest compute 952 load 0.037921 is 12.7% of average load 0.298664 LDB: Average compute 0.010308 is 3.5% of average load 0.298664 LDB: TIME 36922.7 LOAD: AVG 0.298664 MAX 0.322797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36922.7 LOAD: AVG 0.298664 MAX 0.322797 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36922.7 LOAD: AVG 0.298664 MAX 0.314812 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36922.7 LDB: =============== DONE WITH MIGRATION ================ 36922.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45293500 -346.35 241.837 53.946 241.837 -217.094 -547.726 53.946 -547.726 -142.486 GPRESSURE: 45293500 -321.175 -43.9569 122.158 222.866 -210.902 -612.533 73.1938 -567.717 -121.061 PRESSAVG: 45293500 -12.2551 -2.10187 -25.1177 -2.10187 -1.92638 -56.5122 -25.1177 -56.5122 -6.8365 GPRESSAVG: 45293500 -12.2112 -1.96588 -26.3333 0.212159 -3.98603 -56.7168 -25.394 -57.4025 -7.41211 TIMING: 45293500 CPU: 36923.5, 0.00844433/step Wall: 36923.5, 0.00844433/step, 11.0398 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45293500 1876.2625 10302.8216 6793.4907 86.1239 -67649.1448 -650.7888 0.0000 0.0000 21796.7936 -27444.4412 308.0215 -49241.2348 -27267.2754 310.5235 -235.3100 -217.7123 309212.8324 -7.0060 -7.8698 PRESSURE: 45294000 86.9104 313.321 -194.706 313.321 150.991 200.338 -194.706 200.338 -128.42 GPRESSURE: 45294000 -96.6973 369.491 -293.214 126.208 267.761 232.051 -135.14 327.172 -29.5454 PRESSAVG: 45294000 -73.0321 54.6377 -15.444 54.6377 70.6609 41.4402 -15.444 41.4402 -1.50207 GPRESSAVG: 45294000 -75.2287 54.8672 -16.205 53.7383 71.8879 42.6267 -14.6014 45.3373 -1.11618 TIMING: 45294000 CPU: 36927.7, 0.00841908/step Wall: 36927.7, 0.00841908/step, 11.0056 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45294000 1843.4390 10252.0825 6832.8456 95.3981 -67820.1792 -713.3422 0.0000 0.0000 21846.7776 -27662.9787 308.7278 -49509.7563 -27487.9055 309.2897 36.4938 47.1727 310029.2311 -1.2911 -1.4857 PRESSURE: 45294500 725.304 -15.6481 483.087 -15.6481 483.732 -367.666 483.087 -367.666 152.352 GPRESSURE: 45294500 706.608 6.32462 327.759 87.8966 380.473 -423.625 538.048 -413.353 315.563 PRESSAVG: 45294500 -97.8346 28.2386 -4.80593 28.2386 110.447 0.99343 -4.80593 0.99343 31.2958 GPRESSAVG: 45294500 -95.5922 29.4592 -5.88779 28.8741 109.787 0.669927 -5.50446 -1.19066 31.3443 TIMING: 45294500 CPU: 36931.9, 0.00833117/step Wall: 36931.9, 0.00833117/step, 10.8895 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45294500 1797.5879 10288.3979 6834.6346 91.2697 -67762.5684 -464.6975 0.0000 0.0000 21969.5183 -27245.8577 310.4624 -49215.3760 -27062.6597 309.7696 453.7961 467.5479 309235.2296 14.6361 15.1798 LDB: ============= START OF LOAD BALANCING ============== 36935.8 LDB: ============== END OF LOAD BALANCING =============== 36935.8 LDB: =============== DONE WITH MIGRATION ================ 36935.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36936.1 LDB: Largest compute 2942 load 0.039009 is 13.1% of average load 0.296666 LDB: Average compute 0.010237 is 3.5% of average load 0.296666 LDB: TIME 36936.1 LOAD: AVG 0.296666 MAX 0.319631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36936.1 LOAD: AVG 0.296666 MAX 0.319631 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36936.1 LOAD: AVG 0.296666 MAX 0.312785 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36936.1 LDB: =============== DONE WITH MIGRATION ================ 36936.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45295000 WRITING COORDINATES TO RESTART FILE AT STEP 45295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45295000 -935.159 225.872 267.559 225.872 -221.766 310.955 267.559 310.955 175.773 GPRESSURE: 45295000 -863.833 118.335 182.325 297.747 -346.186 268.304 55.9647 276.775 288.317 PRESSAVG: 45295000 -70.8018 27.4937 0.963309 27.4937 58.1311 -54.2706 0.963309 -54.2706 -15.5064 GPRESSAVG: 45295000 -70.3275 26.3753 3.08804 27.0863 56.5193 -53.2097 1.67183 -53.1604 -14.9776 TIMING: 45295000 CPU: 36936.1, 0.00846144/step Wall: 36936.1, 0.00846144/step, 11.0586 hours remaining, 3845.535156 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: 45295000 1839.1689 10338.2439 6860.9525 88.5250 -67396.7673 -892.9167 0.0000 0.0000 22100.0961 -27062.6975 312.3076 -49162.7936 -26890.2186 311.1409 -327.0510 -307.2339 311824.1075 -9.3924 -9.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45295000 PRESSURE: 45295500 218.302 -101.108 41.4321 -101.108 950.2 -26.5465 41.4321 -26.5465 83.3981 GPRESSURE: 45295500 281.718 -60.5553 40.3752 -12.736 738.323 104.294 168.312 -126.173 260.24 PRESSAVG: 45295500 -49.6564 48.3662 -16.1906 48.3662 34.1423 -0.870578 -16.1906 -0.870578 23.6951 GPRESSAVG: 45295500 -48.9937 48.889 -14.6887 48.8485 35.4482 -0.363893 -18.3088 -2.87362 23.9953 TIMING: 45295500 CPU: 36940.3, 0.0083329/step Wall: 36940.3, 0.0083329/step, 10.8895 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45295500 1868.5546 10340.4060 6823.5660 89.6983 -67931.1888 -521.2339 0.0000 0.0000 22205.6402 -27124.5576 313.7991 -49330.1978 -26954.9384 310.6716 417.3000 426.7602 308969.3807 2.7270 3.4833 PRESSURE: 45296000 -199.239 227.049 262.09 227.049 -159.153 234.943 262.09 234.943 62.0815 GPRESSURE: 45296000 -41.9151 214.156 216.277 66.9156 -123.212 278.554 98.2974 131.702 -79.5487 PRESSAVG: 45296000 -65.7914 -47.1312 50.1746 -47.1312 104.17 -39.3417 50.1746 -39.3417 38.1659 GPRESSAVG: 45296000 -65.1364 -46.463 48.6046 -48.4348 102.998 -38.9855 51.2617 -40.0341 38.7549 TIMING: 45296000 CPU: 36944.5, 0.00838033/step Wall: 36944.5, 0.00838033/step, 10.9503 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45296000 1913.2803 10366.1871 6832.9666 72.1308 -67658.6225 -848.6004 0.0000 0.0000 22020.5714 -27302.0868 311.1838 -49322.6582 -27129.2789 310.5056 -98.7703 -81.5586 309268.6511 25.5147 25.5389 LDB: ============= START OF LOAD BALANCING ============== 36949.2 LDB: ============== END OF LOAD BALANCING =============== 36949.2 LDB: =============== DONE WITH MIGRATION ================ 36949.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36949.6 LDB: Largest compute 952 load 0.040299 is 13.5% of average load 0.297725 LDB: Average compute 0.010278 is 3.5% of average load 0.297725 LDB: TIME 36949.6 LOAD: AVG 0.297725 MAX 0.323562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36949.6 LOAD: AVG 0.297725 MAX 0.323562 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36949.6 LOAD: AVG 0.297725 MAX 0.313728 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36949.6 LDB: =============== DONE WITH MIGRATION ================ 36949.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45296500 -490.67 225.806 -126.513 225.806 -64.2042 -200.923 -126.513 -200.923 -345.85 GPRESSURE: 45296500 -465.403 65.6287 -101.11 277.492 -125.672 -396.439 115.448 -103.46 -212.644 PRESSAVG: 45296500 -18.2977 -8.22033 18.0733 -8.22033 59.065 -39.599 18.0733 -39.599 18.9839 GPRESSAVG: 45296500 -19.851 -9.15517 18.5198 -6.66709 58.6842 -38.3259 20.0027 -39.579 21.2644 TIMING: 45296500 CPU: 36948.7, 0.0084417/step Wall: 36948.7, 0.0084417/step, 11.0293 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45296500 1878.2519 10341.0675 6833.4770 81.5470 -67727.0937 -690.1857 0.0000 0.0000 21964.9839 -27317.9521 310.3983 -49282.9360 -27144.7537 309.5625 -300.2415 -267.9063 309583.8631 19.9170 20.0325 PRESSURE: 45297000 -84.6267 55.36 62.1423 55.36 263.455 214.012 62.1423 214.012 151.328 GPRESSURE: 45297000 63.6257 176.743 19.5033 49.1995 195.218 409.495 -8.44322 60.88 143.218 PRESSAVG: 45297000 -1.77936 -22.1941 25.9219 -22.1941 36.2978 -66.3269 25.9219 -66.3269 40.3167 GPRESSAVG: 45297000 -1.06601 -22.386 25.2038 -21.0116 34.1355 -64.3242 22.5923 -65.8194 39.9165 TIMING: 45297000 CPU: 36952.9, 0.0083376/step Wall: 36952.9, 0.0083376/step, 10.8922 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45297000 1889.8146 10391.1557 6875.4146 82.3852 -67876.7861 -635.0566 0.0000 0.0000 22101.4743 -27171.5984 312.3271 -49273.0726 -26994.7660 310.3452 110.0520 134.0205 309854.4875 24.9450 24.3287 PRESSURE: 45297500 -659.245 213.67 37.0396 213.67 -331.99 -506.741 37.0396 -506.741 398.098 GPRESSURE: 45297500 -537.064 223.012 73.8979 248.222 -238.381 -488.668 182.286 -477.857 303.171 PRESSAVG: 45297500 -71.9642 -33.5028 -38.7592 -33.5028 27.182 12.6036 -38.7592 12.6036 -26.7535 GPRESSAVG: 45297500 -72.063 -35.0834 -39.9437 -33.0596 28.26 11.6606 -37.0615 13.699 -27.475 TIMING: 45297500 CPU: 36957, 0.00836797/step Wall: 36957, 0.00836797/step, 10.9307 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45297500 1839.2184 10300.7189 6880.2599 96.2203 -67676.6041 -723.8729 0.0000 0.0000 22050.1160 -27233.9435 311.6013 -49284.0595 -27065.0492 310.9416 -197.7125 -157.4246 312624.4086 -23.8452 -23.7593 LDB: ============= START OF LOAD BALANCING ============== 36962.6 LDB: ============== END OF LOAD BALANCING =============== 36962.6 LDB: =============== DONE WITH MIGRATION ================ 36962.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36963 LDB: Largest compute 952 load 0.039632 is 13.4% of average load 0.296744 LDB: Average compute 0.010228 is 3.4% of average load 0.296744 LDB: TIME 36963 LOAD: AVG 0.296744 MAX 0.330564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36963 LOAD: AVG 0.296744 MAX 0.330564 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36963 LOAD: AVG 0.296744 MAX 0.312902 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36963 LDB: =============== DONE WITH MIGRATION ================ 36963 Info: useSync: 1 useProxySync: 0 PRESSURE: 45298000 -132.567 -40.7278 215.006 -40.7278 261.381 -69.7905 215.006 -69.7905 -353.21 GPRESSURE: 45298000 -86.0245 -132.06 319.264 14.1109 342.449 -49.4037 142.088 -2.22049 -329.055 PRESSAVG: 45298000 -69.1491 -33.7694 -40.0306 -33.7694 25.9426 29.5981 -40.0306 29.5981 5.16914 GPRESSAVG: 45298000 -70.9753 -33.9482 -40.652 -32.6362 23.9168 27.8424 -40.8163 30.7902 6.60908 TIMING: 45298000 CPU: 36961.3, 0.00844836/step Wall: 36961.3, 0.00844836/step, 11.0345 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45298000 1892.6206 10244.6184 6790.2664 90.9360 -67821.6016 -582.8348 0.0000 0.0000 22066.6520 -27319.3429 311.8350 -49385.9949 -27138.3723 310.1660 -74.7987 -24.2103 310299.9882 -12.6791 -13.4831 PRESSURE: 45298500 -228.81 -180.815 67.7362 -180.815 39.8807 -171.638 67.7362 -171.638 331.204 GPRESSURE: 45298500 -172.571 -84.4292 -8.48804 -104.176 2.83249 -50.7087 -153.9 -106.065 379.861 PRESSAVG: 45298500 -4.0194 -37.7134 -6.96961 -37.7134 -35.086 -6.40725 -6.96961 -6.40725 -26.8761 GPRESSAVG: 45298500 -4.31714 -37.1133 -8.71994 -39.0563 -34.7855 -7.52326 -5.64127 -3.44549 -27.6217 TIMING: 45298500 CPU: 36965.5, 0.0083869/step Wall: 36965.5, 0.0083869/step, 10.9531 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45298500 1850.3175 10315.7164 6815.6454 85.6265 -67647.8218 -648.2363 0.0000 0.0000 22064.9485 -27163.8037 311.8109 -49228.7523 -27002.1097 310.7335 47.4248 70.0410 312010.2436 -21.9938 -22.2414 PRESSURE: 45299000 -243.212 -169.804 78.8643 -169.804 3.9535 194.222 78.8643 194.222 -327.152 GPRESSURE: 45299000 -298.952 -37.5658 -14.0166 29.6765 -12.6966 142.191 77.5524 97.1376 -170.793 PRESSAVG: 45299000 -80.5582 13.5236 -10.5281 13.5236 62.6025 20.9292 -10.5281 20.9292 10.1629 GPRESSAVG: 45299000 -80.0184 16.202 -10.262 12.8816 62.3893 21.8265 -11.6055 18.8955 9.09609 TIMING: 45299000 CPU: 36969.7, 0.00838915/step Wall: 36969.7, 0.00838915/step, 10.9548 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45299000 1913.7135 10322.5721 6805.8609 76.7680 -67820.0029 -544.8379 0.0000 0.0000 21793.2877 -27452.6386 307.9720 -49245.9262 -27283.3352 310.2489 -188.8037 -160.8137 310515.9999 -2.5976 -2.8443 PRESSURE: 45299500 3.22505 0.452726 104.656 0.452726 -518.747 -139.129 104.656 -139.129 -54.3511 GPRESSURE: 45299500 -110.662 108.696 328.019 91.6967 -341.446 2.51388 174.001 -102.845 -4.40349 PRESSAVG: 45299500 16.5832 -14.5575 -1.30661 -14.5575 81.8717 37.8214 -1.30661 37.8214 20.6256 GPRESSAVG: 45299500 13.8905 -15.6024 -1.96081 -11.5348 83.8444 36.314 -0.552508 37.3231 20.4444 TIMING: 45299500 CPU: 36973.8, 0.00832305/step Wall: 36973.8, 0.00832305/step, 10.8674 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45299500 1877.7973 10348.2993 6880.6812 87.5772 -67680.1733 -715.3990 0.0000 0.0000 21933.0313 -27268.1858 309.9467 -49201.2171 -27092.8969 309.4020 -189.9578 -152.1704 313069.8402 39.6935 39.3931 LDB: ============= START OF LOAD BALANCING ============== 36976 LDB: ============== END OF LOAD BALANCING =============== 36976 LDB: =============== DONE WITH MIGRATION ================ 36976 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36976.4 LDB: Largest compute 952 load 0.039544 is 13.3% of average load 0.296276 LDB: Average compute 0.010193 is 3.4% of average load 0.296276 LDB: TIME 36976.4 LOAD: AVG 0.296276 MAX 0.318453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36976.4 LOAD: AVG 0.296276 MAX 0.318453 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36976.4 LOAD: AVG 0.296276 MAX 0.312429 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36976.4 LDB: =============== DONE WITH MIGRATION ================ 36976.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45300000 WRITING COORDINATES TO RESTART FILE AT STEP 45300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45300000 -327.849 249.816 179.632 249.816 198.776 72.4808 179.632 72.4808 355.79 GPRESSURE: 45300000 -192.036 111.816 113.034 44.9176 53.3799 -47.6512 279.684 -153.679 405.038 PRESSAVG: 45300000 24.9846 18.7676 -10.1403 18.7676 -23.9466 -1.56866 -10.1403 -1.56866 15.2975 GPRESSAVG: 45300000 26.3551 18.7528 -9.95565 16.1419 -24.8655 -0.858381 -9.2805 0.910665 16.3775 TIMING: 45300000 CPU: 36978, 0.00837376/step Wall: 36978, 0.00837376/step, 10.9324 hours remaining, 3845.535156 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: 45300000 1854.0433 10402.4309 6861.3247 77.8640 -67775.9596 -538.2137 0.0000 0.0000 21998.1339 -27120.3765 310.8667 -49118.5103 -26938.5421 310.3792 75.5726 88.7940 312434.8832 5.4452 5.9557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45300000 PRESSURE: 45300500 -164.742 87.6921 154.435 87.6921 417.534 -81.0764 154.435 -81.0764 -419.612 GPRESSURE: 45300500 -11.0578 38.2696 355.975 230.467 373.908 -126.555 273.371 -39.6378 -489.492 PRESSAVG: 45300500 -40.8964 -0.715452 -31.9564 -0.715452 -48.5229 -114.113 -31.9564 -114.113 0.597948 GPRESSAVG: 45300500 -40.8518 -0.535237 -30.3181 -2.3287 -44.1145 -115.398 -32.0384 -114.398 1.04845 TIMING: 45300500 CPU: 36982.2, 0.0083669/step Wall: 36982.2, 0.0083669/step, 10.9223 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45300500 1917.1914 10455.9143 6846.2272 75.0093 -67966.5584 -477.7735 0.0000 0.0000 22193.3054 -26956.6843 313.6248 -49149.9896 -26788.2503 311.3253 -55.6066 -42.2139 311660.4805 -29.6071 -27.9726 PRESSURE: 45301000 128.047 128.104 -355.829 128.104 142.729 485.741 -355.829 485.741 -458.341 GPRESSURE: 45301000 187.275 -27.1561 -156.624 -92.8382 112.228 534.578 -435.439 429.852 -543.742 PRESSAVG: 45301000 30.4901 0.59907 -4.97809 0.59907 -18.8776 -33.4828 -4.97809 -33.4828 8.12797 GPRESSAVG: 45301000 28.254 -1.03378 -6.1882 2.24671 -18.4642 -33.263 -4.74846 -35.3332 8.87542 TIMING: 45301000 CPU: 36986.4, 0.00837651/step Wall: 36986.4, 0.00837651/step, 10.9337 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45301000 1896.6756 10343.2518 6828.3095 90.4141 -67510.9435 -746.2756 0.0000 0.0000 22029.4697 -27069.0984 311.3096 -49098.5680 -26891.9648 312.7912 -62.5215 -81.4128 312037.7400 6.5801 6.2217 LDB: ============= START OF LOAD BALANCING ============== 36989.5 LDB: ============== END OF LOAD BALANCING =============== 36989.5 LDB: =============== DONE WITH MIGRATION ================ 36989.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36989.8 LDB: Largest compute 952 load 0.040631 is 13.7% of average load 0.296441 LDB: Average compute 0.010220 is 3.4% of average load 0.296441 LDB: TIME 36989.8 LOAD: AVG 0.296441 MAX 0.328254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 36989.8 LOAD: AVG 0.296441 MAX 0.328254 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 36989.8 LOAD: AVG 0.296441 MAX 0.312441 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 36989.8 LDB: =============== DONE WITH MIGRATION ================ 36989.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45301500 -245.434 -39.5104 -124.361 -39.5104 -335.879 -164.212 -124.361 -164.212 246.888 GPRESSURE: 45301500 -165.34 -60.1678 -191.048 -76.2719 -265.538 -250.174 -61.1603 -314.413 230.396 PRESSAVG: 45301500 41.1383 -2.14917 -67.5468 -2.14917 -61.0095 36.4712 -67.5468 36.4712 9.7593 GPRESSAVG: 45301500 41.2641 1.35042 -66.1638 -3.35838 -61.6076 34.8099 -67.3744 37.487 10.9739 TIMING: 45301500 CPU: 36990.6, 0.00837545/step Wall: 36990.6, 0.00837545/step, 10.9311 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45301500 1873.0562 10334.8421 6823.2327 80.7523 -67614.9371 -784.3762 0.0000 0.0000 22003.3906 -27284.0394 310.9410 -49287.4301 -27109.7553 310.9916 -111.4748 -66.8270 311138.3710 -3.3706 -3.1232 PRESSURE: 45302000 281.903 -340.778 -31.0496 -340.778 -268.852 77.5547 -31.0496 77.5547 269.567 GPRESSURE: 45302000 313.44 -178.445 -99.6952 -373.25 -159.21 15.1338 -117.674 180.261 160.357 PRESSAVG: 45302000 -8.06972 20.7114 -11.0923 20.7114 -18.0772 -8.79529 -11.0923 -8.79529 16.6401 GPRESSAVG: 45302000 -7.64805 19.4689 -10.3917 21.2803 -18.1616 -6.79624 -10.0485 -10.1567 17.7723 TIMING: 45302000 CPU: 36994.7, 0.00833321/step Wall: 36994.7, 0.00833321/step, 10.8748 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45302000 1826.8055 10548.0040 6847.6600 100.8631 -67823.7717 -618.2635 0.0000 0.0000 21919.9393 -27198.7633 309.7617 -49118.7026 -27026.7491 310.8986 94.2058 104.8621 311024.3173 -3.1689 -2.6791 PRESSURE: 45302500 -175.586 -38.7251 -31.195 -38.7251 107.363 255.245 -31.195 255.245 -272.378 GPRESSURE: 45302500 -264.735 114.449 -35.0658 -37.9238 40.5132 110.681 -80.6296 254.016 -127.189 PRESSAVG: 45302500 4.13824 27.2079 -24.7091 27.2079 -31.4537 -26.3144 -24.7091 -26.3144 1.45422 GPRESSAVG: 45302500 2.67481 27.4433 -26.7358 27.0188 -31.3532 -28.405 -22.369 -27.2956 3.84043 TIMING: 45302500 CPU: 36998.9, 0.00835778/step Wall: 36998.9, 0.00835778/step, 10.9057 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45302500 1861.6629 10339.4646 6858.7419 71.4841 -67944.1180 -484.5804 0.0000 0.0000 21867.5585 -27429.7864 309.0215 -49297.3449 -27259.4124 310.5239 -113.5335 -117.1370 311163.7484 -8.6204 -8.2793 LDB: ============= START OF LOAD BALANCING ============== 37002.8 LDB: ============== END OF LOAD BALANCING =============== 37002.8 LDB: =============== DONE WITH MIGRATION ================ 37002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37003.1 LDB: Largest compute 952 load 0.040427 is 13.6% of average load 0.296472 LDB: Average compute 0.010209 is 3.4% of average load 0.296472 LDB: TIME 37003.1 LOAD: AVG 0.296472 MAX 0.322865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37003.1 LOAD: AVG 0.296472 MAX 0.322865 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37003.1 LOAD: AVG 0.296472 MAX 0.312512 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37003.2 LDB: =============== DONE WITH MIGRATION ================ 37003.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45303000 -276.589 -212.275 -29.5673 -212.275 -268.156 -157.835 -29.5673 -157.835 1080.64 GPRESSURE: 45303000 -152.615 91.0438 182.205 -290.06 -161.239 -5.67659 -198.219 -162.216 883.551 PRESSAVG: 45303000 -33.8759 16.2579 -39.6569 16.2579 23.7308 -37.7883 -39.6569 -37.7883 13.3129 GPRESSAVG: 45303000 -36.3184 15.8643 -38.1692 15.1592 25.8388 -38.0736 -42.0491 -35.1313 13.632 TIMING: 45303000 CPU: 37003.1, 0.00839217/step Wall: 37003.1, 0.00839216/step, 10.9494 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45303000 1857.4313 10360.4182 6844.0391 81.9483 -67859.8894 -534.3353 0.0000 0.0000 21992.4839 -27257.9039 310.7869 -49250.3878 -27091.9146 309.9470 178.6307 189.8987 311161.5747 1.0560 1.0508 PRESSURE: 45303500 42.6368 155.061 -147.893 155.061 -81.8403 -360.694 -147.893 -360.694 802.558 GPRESSURE: 45303500 -136.623 117.96 -243.246 -143.192 268.355 -513.057 -89.5317 -263.525 709.416 PRESSAVG: 45303500 -58.1295 -8.60682 3.62849 -8.60682 -2.17443 -57.6716 3.62849 -57.6716 2.94321 GPRESSAVG: 45303500 -57.5957 -8.44021 2.96971 -8.57087 1.18108 -58.1734 4.6475 -56.7736 2.78434 TIMING: 45303500 CPU: 37007.3, 0.00835353/step Wall: 37007.3, 0.00835353/step, 10.8979 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45303500 1860.7679 10361.5760 6855.7044 85.8953 -67924.4810 -440.7512 0.0000 0.0000 22138.9233 -27062.3652 312.8563 -49201.2885 -26888.0424 310.5423 254.4515 280.3823 311547.7102 -19.1202 -17.8767 PRESSURE: 45304000 -57.0985 -30.0274 -39.4523 -30.0274 394.563 -302.96 -39.4523 -302.96 -351.009 GPRESSURE: 45304000 -18.9986 -163.502 -156.079 -141.511 398.096 -111.818 11.2085 -186.833 -330.456 PRESSAVG: 45304000 4.54735 36.727 -13.6194 36.727 4.08779 -40.3402 -13.6194 -40.3402 -15.9295 GPRESSAVG: 45304000 4.78753 38.0027 -14.1221 37.327 5.05951 -37.6302 -13.0392 -39.2026 -17.2152 TIMING: 45304000 CPU: 37011.5, 0.00835007/step Wall: 37011.5, 0.00835007/step, 10.8922 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45304000 1921.1939 10182.0465 6861.6644 87.1129 -67694.3500 -609.0217 0.0000 0.0000 22120.7864 -27130.5676 312.6000 -49251.3539 -26955.0623 310.6151 -4.5149 16.2139 311867.3837 -2.4314 -2.4561 LDB: ============= START OF LOAD BALANCING ============== 37016.2 LDB: ============== END OF LOAD BALANCING =============== 37016.2 LDB: =============== DONE WITH MIGRATION ================ 37016.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37016.5 LDB: Largest compute 127 load 0.038568 is 13.0% of average load 0.296446 LDB: Average compute 0.010213 is 3.4% of average load 0.296446 LDB: TIME 37016.5 LOAD: AVG 0.296446 MAX 0.3211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37016.5 LOAD: AVG 0.296446 MAX 0.3211 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37016.5 LOAD: AVG 0.296446 MAX 0.312093 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37016.6 LDB: =============== DONE WITH MIGRATION ================ 37016.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45304500 -395.91 84.6939 -184.053 84.6939 -233.396 -257.785 -184.053 -257.785 186.746 GPRESSURE: 45304500 -390.99 8.9982 -56.6035 -31.81 -239.588 -185.967 -113.199 47.3444 267.611 PRESSAVG: 45304500 -24.4313 -17.1664 16.1798 -17.1664 34.2019 30.1388 16.1798 30.1388 -47.6317 GPRESSAVG: 45304500 -23.1625 -16.5896 15.4271 -14.0273 34.6131 30.1356 17.6243 29.5562 -47.2771 TIMING: 45304500 CPU: 37015.7, 0.00841205/step Wall: 37015.7, 0.00841205/step, 10.9719 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45304500 1929.9840 10305.4384 6789.4680 77.9641 -67448.8499 -784.0187 0.0000 0.0000 21979.5608 -27150.4533 310.6043 -49130.0141 -26979.1220 310.6603 -147.5201 -120.9891 311668.7370 -12.6203 -11.9422 WRITING COORDINATES TO DCD FILE AT STEP 45305000 WRITING COORDINATES TO RESTART FILE AT STEP 45305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45305000 -396.89 -349.188 -17.4854 -349.188 283.34 -92.6385 -17.4854 -92.6385 255.692 GPRESSURE: 45305000 -204.128 -308.336 34.7659 -312.229 133.656 -33.4212 -72.8316 -126.57 315.982 PRESSAVG: 45305000 -39.1357 57.5895 -71.0913 57.5895 47.0918 43.1633 -71.0913 43.1633 16.2657 GPRESSAVG: 45305000 -38.6949 58.7115 -68.9046 58.5407 47.7704 41.635 -72.7049 42.2583 18.457 TIMING: 45305000 CPU: 37019.9, 0.0084402/step Wall: 37019.9, 0.0084402/step, 11.0074 hours remaining, 3845.535156 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: 45305000 1865.7757 10419.2151 6831.8448 79.3082 -67791.6010 -536.9061 0.0000 0.0000 21694.1959 -27438.1673 306.5716 -49132.3632 -27277.1827 309.3517 47.3808 81.8364 311232.2418 8.0739 9.1775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45305000 PRESSURE: 45305500 -22.227 -139.905 -34.598 -139.905 -381.141 -99.9463 -34.598 -99.9463 -899.555 GPRESSURE: 45305500 -55.1355 -158.386 18.8698 -88.4018 -406.182 -89.4291 -21.623 -2.11277 -834.534 PRESSAVG: 45305500 -51.1215 -33.6764 -58.8971 -33.6764 22.4173 -23.0799 -58.8971 -23.0799 28.9351 GPRESSAVG: 45305500 -50.6757 -31.5555 -59.0357 -32.8328 24.606 -22.5681 -59.3811 -23.3314 29.5651 TIMING: 45305500 CPU: 37024.1, 0.0084209/step Wall: 37024.1, 0.0084209/step, 10.9811 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45305500 1941.9780 10368.5530 6847.7062 87.5824 -67820.5782 -596.7384 0.0000 0.0000 21686.7224 -27484.7746 306.4660 -49171.4971 -27307.9310 308.9325 -434.3079 -431.9505 312258.4451 0.0770 1.1651 LDB: ============= START OF LOAD BALANCING ============== 37029.7 LDB: ============== END OF LOAD BALANCING =============== 37029.7 LDB: =============== DONE WITH MIGRATION ================ 37029.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37030 LDB: Largest compute 952 load 0.040097 is 13.5% of average load 0.296995 LDB: Average compute 0.010238 is 3.4% of average load 0.296995 LDB: TIME 37030 LOAD: AVG 0.296995 MAX 0.321961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37030 LOAD: AVG 0.296995 MAX 0.321961 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37030 LOAD: AVG 0.296995 MAX 0.313263 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37030 LDB: =============== DONE WITH MIGRATION ================ 37030 Info: useSync: 1 useProxySync: 0 PRESSURE: 45306000 -620.754 579.225 44.6475 579.225 -864.725 -69.6701 44.6475 -69.6701 -333.579 GPRESSURE: 45306000 -587.26 550.775 217.469 397.013 -862.999 -222.835 -77.3139 -241.082 -304.644 PRESSAVG: 45306000 -31.4495 -47.1479 -35.9712 -47.1479 31.1915 -32.1759 -35.9712 -32.1759 6.25518 GPRESSAVG: 45306000 -31.8474 -47.92 -36.3089 -48.5924 28.8756 -30.7441 -33.7001 -31.3408 4.77654 TIMING: 45306000 CPU: 37028.3, 0.00844562/step Wall: 37028.3, 0.00844562/step, 11.0121 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45306000 1859.7814 10395.6614 6816.6092 79.3805 -67382.2515 -890.2922 0.0000 0.0000 21821.0145 -27300.0967 308.3638 -49121.1112 -27129.3791 309.4987 -606.3525 -584.9678 312228.1674 1.9990 0.6016 PRESSURE: 45306500 322.554 -269.289 -94.3362 -269.289 213.417 135.438 -94.3362 135.438 -81.7251 GPRESSURE: 45306500 416.682 -290.358 -44.4236 -232.169 75.9972 111.494 -91.9048 159.978 -98.3651 PRESSAVG: 45306500 2.02834 -54.7665 -7.12708 -54.7665 17.4401 27.2816 -7.12708 27.2816 26.0174 GPRESSAVG: 45306500 0.941915 -55.9136 -6.48851 -54.0329 18.7507 25.4832 -8.39925 27.8622 26.4835 TIMING: 45306500 CPU: 37032.4, 0.00826663/step Wall: 37032.4, 0.00826663/step, 10.7776 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45306500 1864.4343 10253.3119 6870.3431 95.5913 -67820.6042 -470.1086 0.0000 0.0000 22061.2600 -27145.7721 311.7588 -49207.0321 -26964.7652 310.6847 151.4155 131.4381 312309.1102 15.1619 15.3920 PRESSURE: 45307000 -180.355 304.323 -240.947 304.323 -403.959 -295.573 -240.947 -295.573 -183.079 GPRESSURE: 45307000 -148.046 250.737 -259.274 179.976 -467.283 -231.939 -66.9149 -350.768 -111.1 PRESSAVG: 45307000 -46.1614 -52.6114 47.4513 -52.6114 10.3376 2.62489 47.4513 2.62489 38.9669 GPRESSAVG: 45307000 -46.235 -53.2282 46.2721 -53.4218 11.1164 3.65339 46.0689 1.92446 39.4953 TIMING: 45307000 CPU: 37036.6, 0.00832001/step Wall: 37036.6, 0.00832001/step, 10.8461 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45307000 1862.3698 10236.3701 6805.2301 78.9837 -67737.9425 -467.1687 0.0000 0.0000 21972.7882 -27249.3693 310.5086 -49222.1575 -27073.3437 311.1974 -255.7978 -242.1428 313068.6837 1.0477 1.4589 PRESSURE: 45307500 -542.47 54.9364 -393.987 54.9364 -224.331 600.077 -393.987 600.077 -1031.81 GPRESSURE: 45307500 -617.311 -45.5857 -412.724 175.854 -193.777 427.259 -398.98 384.242 -953.12 PRESSAVG: 45307500 -39.0265 -26.2806 -52.9346 -26.2806 1.84787 -5.94287 -52.9346 -5.94287 32.817 GPRESSAVG: 45307500 -38.9317 -25.2345 -52.7401 -24.0646 0.322948 -5.97686 -50.6997 -4.58814 34.2072 TIMING: 45307500 CPU: 37040.8, 0.00835833/step Wall: 37040.8, 0.00835833/step, 10.8948 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45307500 1854.1988 10410.3969 6817.0327 75.6345 -67901.6342 -631.5834 0.0000 0.0000 22051.7863 -27324.1684 311.6249 -49375.9547 -27156.7607 309.7120 -599.5373 -588.0691 311456.1331 -1.4539 -1.4672 LDB: ============= START OF LOAD BALANCING ============== 37043 LDB: ============== END OF LOAD BALANCING =============== 37043 LDB: =============== DONE WITH MIGRATION ================ 37043 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37043.4 LDB: Largest compute 2936 load 0.037507 is 12.6% of average load 0.297526 LDB: Average compute 0.010246 is 3.4% of average load 0.297526 LDB: TIME 37043.4 LOAD: AVG 0.297526 MAX 0.323122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37043.4 LOAD: AVG 0.297526 MAX 0.323122 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37043.4 LOAD: AVG 0.297526 MAX 0.313541 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37043.4 LDB: =============== DONE WITH MIGRATION ================ 37043.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45308000 0.238372 258.087 -620.234 258.087 -122.988 -83.1493 -620.234 -83.1493 -718.427 GPRESSURE: 45308000 21.9948 269.528 -646.275 186.178 -91.6231 -180.101 -363.724 -323.273 -761.715 PRESSAVG: 45308000 -5.19807 6.91498 -44.0474 6.91498 -0.710845 -4.59286 -44.0474 -4.59286 -16.0681 GPRESSAVG: 45308000 -4.39071 8.30237 -42.5242 7.07345 0.320987 -4.96573 -45.4633 -3.31454 -15.941 TIMING: 45308000 CPU: 37044.9, 0.00833094/step Wall: 37044.9, 0.00833094/step, 10.858 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45308000 1834.7342 10388.0157 6787.5647 78.0124 -67558.8741 -757.5024 0.0000 0.0000 21998.4832 -27229.5664 310.8717 -49228.0496 -27046.1445 310.1370 -280.3924 -277.1145 310803.7688 -7.3257 -6.6703 PRESSURE: 45308500 -251.659 -181.242 -288.794 -181.242 633.138 -173.633 -288.794 -173.633 84.5927 GPRESSURE: 45308500 -175.749 11.3172 -213.203 -126.84 537.038 -196.941 -174.786 -98.8916 203.922 PRESSAVG: 45308500 -34.6465 -29.7928 -8.87436 -29.7928 71.7489 30.9945 -8.87436 30.9945 -28.9512 GPRESSAVG: 45308500 -34.225 -30.5759 -9.33773 -26.7354 73.1058 29.7134 -9.62993 34.0686 -28.9669 TIMING: 45308500 CPU: 37049.1, 0.0083306/step Wall: 37049.1, 0.0083306/step, 10.8564 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45308500 1856.0235 10269.1807 6784.5544 84.6957 -67696.9509 -710.7522 0.0000 0.0000 21979.2678 -27433.9810 310.6001 -49413.2488 -27256.2836 309.7212 155.3573 188.4039 310650.9821 2.7171 3.3046 PRESSURE: 45309000 31.8568 -16.7964 309.78 -16.7964 -34.1269 -147.002 309.78 -147.002 282.877 GPRESSURE: 45309000 114.663 -76.0603 161.806 124.074 32.9012 -298.424 243.475 47.7106 229.073 PRESSAVG: 45309000 31.0203 -25.1036 -23.6111 -25.1036 44.6942 -18.2443 -23.6111 -18.2443 -4.6342 GPRESSAVG: 45309000 28.3887 -26.6315 -25.4549 -24.907 46.7401 -18.8323 -23.1571 -18.8787 -4.00388 TIMING: 45309000 CPU: 37053.3, 0.00840312/step Wall: 37053.3, 0.00840312/step, 10.9497 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45309000 1859.2918 10485.4796 6818.4966 86.9184 -67666.7970 -561.0934 0.0000 0.0000 21997.8766 -26979.8274 310.8631 -48977.7040 -26814.0643 310.0354 93.5356 125.5459 311390.2811 23.6934 23.7083 LDB: ============= START OF LOAD BALANCING ============== 37056.4 LDB: ============== END OF LOAD BALANCING =============== 37056.4 LDB: =============== DONE WITH MIGRATION ================ 37056.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37056.7 LDB: Largest compute 952 load 0.042453 is 14.3% of average load 0.296948 LDB: Average compute 0.010221 is 3.4% of average load 0.296948 LDB: TIME 37056.7 LOAD: AVG 0.296948 MAX 0.321649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37056.7 LOAD: AVG 0.296948 MAX 0.321649 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37056.7 LOAD: AVG 0.296948 MAX 0.312993 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37056.7 LDB: =============== DONE WITH MIGRATION ================ 37056.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45309500 386.503 8.95403 156.506 8.95403 -173.994 53.4429 156.506 53.4429 368.266 GPRESSURE: 45309500 308.581 24.3296 151.762 -18.7119 -93.9159 -17.5011 -30.8228 137.753 383.421 PRESSAVG: 45309500 73.8036 -38.072 -13.7976 -38.072 3.88855 2.45159 -13.7976 2.45159 -1.56704 GPRESSAVG: 45309500 73.6186 -37.503 -11.6343 -39.4656 2.79224 4.13421 -13.3232 2.02503 -0.887091 TIMING: 45309500 CPU: 37057.5, 0.0083951/step Wall: 37057.5, 0.0083951/step, 10.9381 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45309500 1845.0168 10316.0345 6864.7324 70.9345 -67920.6635 -528.4138 0.0000 0.0000 21994.4413 -27357.9178 310.8146 -49352.3590 -27192.0042 311.9736 193.5916 199.3620 311484.8194 25.3750 25.1746 WRITING COORDINATES TO DCD FILE AT STEP 45310000 WRITING COORDINATES TO RESTART FILE AT STEP 45310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45310000 169.431 -227.925 -116.218 -227.925 104.857 -204.016 -116.218 -204.016 -45.9954 GPRESSURE: 45310000 29.5808 -163.36 -264.294 -153.006 176.706 -128.83 22.9427 -290.189 12.6801 PRESSAVG: 45310000 70.723 21.9813 5.16286 21.9813 -75.5396 -29.0503 5.16286 -29.0503 -20.146 GPRESSAVG: 45310000 70.4006 20.8594 3.8683 21.5498 -76.7571 -28.8417 7.69204 -30.3136 -21.0442 TIMING: 45310000 CPU: 37061.7, 0.00838939/step Wall: 37061.7, 0.00838939/step, 10.9295 hours remaining, 3845.535156 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: 45310000 1944.7452 10438.1631 6756.6310 78.5652 -67941.5709 -577.3923 0.0000 0.0000 21931.7153 -27369.1435 309.9281 -49300.8588 -27195.4474 309.7479 76.0974 72.9891 310298.5403 -8.3209 -9.1336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45310000 PRESSURE: 45310500 402.078 3.90541 180.78 3.90541 -247.992 236.873 180.78 236.873 -535.194 GPRESSURE: 45310500 131.476 -84.8394 34.0548 136.566 -43.9009 338.677 21.8853 142.778 -390.567 PRESSAVG: 45310500 -8.07733 -30.3722 -34.043 -30.3722 -9.68055 -27.9655 -34.043 -27.9655 4.80111 GPRESSAVG: 45310500 -10.534 -31.5743 -35.4263 -28.1186 -7.65202 -29.186 -34.5823 -28.6441 5.66547 TIMING: 45310500 CPU: 37065.9, 0.00838265/step Wall: 37065.9, 0.00838265/step, 10.9196 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45310500 1845.5739 10184.8027 6889.0990 75.3664 -67803.1555 -686.8977 0.0000 0.0000 21893.0118 -27602.1994 309.3812 -49495.2111 -27428.8547 309.2199 -127.0361 -100.9971 309764.8075 -4.3189 -4.1735 LDB: ============= START OF LOAD BALANCING ============== 37069.8 LDB: ============== END OF LOAD BALANCING =============== 37069.8 LDB: =============== DONE WITH MIGRATION ================ 37069.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37070.1 LDB: Largest compute 132 load 0.037341 is 12.6% of average load 0.297107 LDB: Average compute 0.010236 is 3.4% of average load 0.297107 LDB: TIME 37070.1 LOAD: AVG 0.297107 MAX 0.321505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37070.2 LOAD: AVG 0.297107 MAX 0.321505 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37070.2 LOAD: AVG 0.297107 MAX 0.313342 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37070.2 LDB: =============== DONE WITH MIGRATION ================ 37070.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45311000 -529.372 -228.451 11.7729 -228.451 -1031.02 -115.593 11.7729 -115.593 -645.666 GPRESSURE: 45311000 -506.238 -394.269 166.16 -177.485 -872.293 -158.021 -14.319 -107.063 -773.308 PRESSAVG: 45311000 -4.12626 -61.946 -27.3245 -61.946 -13.4554 -1.57385 -27.3245 -1.57385 -34.8754 GPRESSAVG: 45311000 -4.73605 -63.9411 -26.9967 -62.5009 -12.9878 -2.13425 -28.8997 -2.16298 -34.3013 TIMING: 45311000 CPU: 37070.1, 0.00837752/step Wall: 37070.1, 0.00837752/step, 10.9117 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45311000 1881.5973 10196.7956 6854.9245 86.3238 -67641.7813 -540.0255 0.0000 0.0000 21797.3069 -27364.8588 308.0287 -49162.1657 -27194.1631 307.8195 -735.3522 -717.2799 312980.4946 -17.4857 -17.3417 PRESSURE: 45311500 88.7199 -324.531 -364.916 -324.531 300.951 128.776 -364.916 128.776 417.948 GPRESSURE: 45311500 85.3384 -203.755 -295.744 -290.666 335.416 81.1988 -208.693 332.882 435.29 PRESSAVG: 45311500 -0.274291 -16.7797 18.2301 -16.7797 16.6762 33.6444 18.2301 33.6444 4.52413 GPRESSAVG: 45311500 0.687635 -14.9174 15.8944 -18.5306 17.5265 33.386 18.6641 34.1299 5.69244 TIMING: 45311500 CPU: 37074.2, 0.00831758/step Wall: 37074.2, 0.00831758/step, 10.8325 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45311500 1810.6974 10258.8535 6825.1701 86.6122 -67793.1521 -510.9845 0.0000 0.0000 21993.3629 -27329.4405 310.7993 -49322.8034 -27149.9736 309.4958 269.2062 285.3480 311730.7756 6.9753 7.9689 PRESSURE: 45312000 -98.8566 2.30738 9.78055 2.30738 -46.4634 -79.3793 9.78055 -79.3793 702.218 GPRESSURE: 45312000 -79.3409 -21.8994 46.2846 53.6899 23.7811 -133.501 104.419 -76.0388 606.019 PRESSAVG: 45312000 -0.229193 25.2059 -8.99639 25.2059 -20.5437 -29.4584 -8.99639 -29.4584 -31.3845 GPRESSAVG: 45312000 -0.878108 21.5381 -8.6706 24.136 -18.7072 -29.8141 -8.95245 -30.5611 -34.0962 TIMING: 45312000 CPU: 37078.4, 0.00834191/step Wall: 37078.4, 0.0083419/step, 10.863 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45312000 1875.7548 10339.6880 6789.6468 95.9852 -68041.8267 -452.8088 0.0000 0.0000 21984.9169 -27408.6439 310.6800 -49393.5608 -27239.3757 308.7084 185.6328 183.4865 311399.7554 -17.3858 -17.8938 LDB: ============= START OF LOAD BALANCING ============== 37083.1 LDB: ============== END OF LOAD BALANCING =============== 37083.1 LDB: =============== DONE WITH MIGRATION ================ 37083.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37083.5 LDB: Largest compute 131 load 0.038718 is 13.1% of average load 0.295633 LDB: Average compute 0.010195 is 3.4% of average load 0.295633 LDB: TIME 37083.5 LOAD: AVG 0.295633 MAX 0.316009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37083.5 LOAD: AVG 0.295633 MAX 0.316009 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37083.5 LOAD: AVG 0.295633 MAX 0.311708 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37083.5 LDB: =============== DONE WITH MIGRATION ================ 37083.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45312500 296.775 -433.063 -524.794 -433.063 506.91 -462.259 -524.794 -462.259 122.315 GPRESSURE: 45312500 136.705 -298.245 -552.11 -324.141 555.604 -412.384 -464.115 -520.328 252.499 PRESSAVG: 45312500 -34.1057 -68.4835 3.89884 -68.4835 30.9821 -59.3691 3.89884 -59.3691 2.71785 GPRESSAVG: 45312500 -32.5932 -66.2724 2.56249 -69.441 29.3548 -59.991 6.28088 -56.5592 1.98201 TIMING: 45312500 CPU: 37082.6, 0.00833882/step Wall: 37082.6, 0.00833882/step, 10.8578 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45312500 1842.8831 10308.5164 6869.5314 104.1288 -67969.3683 -545.5183 0.0000 0.0000 21891.9573 -27497.8696 309.3663 -49389.8270 -27315.3154 309.4745 308.6668 314.9359 311123.7451 -0.1352 -0.4188 PRESSURE: 45313000 -466.992 500.477 213.451 500.477 -148.43 157.398 213.451 157.398 -687.382 GPRESSURE: 45313000 -431.353 385.325 341.818 303.846 -119.68 -45.8791 282.557 85.9602 -716.57 PRESSAVG: 45313000 17.7485 -41.9883 -24.0381 -41.9883 0.37038 4.13903 -24.0381 4.13903 11.8707 GPRESSAVG: 45313000 18.4814 -42.844 -23.1574 -42.4803 0.576728 4.75228 -22.2237 1.95708 12.5619 TIMING: 45313000 CPU: 37086.8, 0.00849639/step Wall: 37086.8, 0.00849639/step, 11.0618 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45313000 1880.6560 10425.1896 6864.3376 92.2614 -67866.7180 -719.7450 0.0000 0.0000 21899.5648 -27424.4537 309.4738 -49324.0184 -27260.9195 308.7956 -434.2682 -422.5342 311549.2299 9.9966 10.5400 PRESSURE: 45313500 -624.595 21.9312 -170.797 21.9312 -867.913 -105.429 -170.797 -105.429 -853.131 GPRESSURE: 45313500 -661.03 140.108 -201.765 108.619 -722.687 22.8341 -99.7568 -1.09665 -945.179 PRESSAVG: 45313500 -62.0074 0.0227705 -8.58775 0.0227705 79.7967 31.7978 -8.58775 31.7978 -9.45717 GPRESSAVG: 45313500 -62.8989 1.92143 -7.99965 0.251526 81.0961 32.9097 -7.42915 31.3064 -8.01974 TIMING: 45313500 CPU: 37091.1, 0.00842817/step Wall: 37091.1, 0.00842817/step, 10.9718 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45313500 1886.0503 10376.9463 6863.1049 87.8970 -67634.6784 -746.7560 0.0000 0.0000 21843.2436 -27324.1923 308.6779 -49167.4359 -27145.1071 309.5506 -781.8796 -776.2988 312634.7565 2.7774 3.3925 LDB: ============= START OF LOAD BALANCING ============== 37096.7 LDB: ============== END OF LOAD BALANCING =============== 37096.7 LDB: =============== DONE WITH MIGRATION ================ 37096.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37097 LDB: Largest compute 952 load 0.038980 is 13.1% of average load 0.297481 LDB: Average compute 0.010257 is 3.4% of average load 0.297481 LDB: TIME 37097 LOAD: AVG 0.297481 MAX 0.320055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37097 LOAD: AVG 0.297481 MAX 0.320055 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37097 LOAD: AVG 0.297481 MAX 0.313581 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37097 LDB: =============== DONE WITH MIGRATION ================ 37097 Info: useSync: 1 useProxySync: 0 PRESSURE: 45314000 -334.436 54.564 -153.353 54.564 -182.459 -232.003 -153.353 -232.003 122.672 GPRESSURE: 45314000 -282.865 102.031 -158.667 -139.631 -33.7672 -221.714 -286.709 -148.155 0.811063 PRESSAVG: 45314000 -32.7417 -3.52568 -23.0157 -3.52568 16.2063 20.2063 -23.0157 20.2063 1.61568 GPRESSAVG: 45314000 -33.1336 -3.9796 -24.7042 -3.28767 15.0851 22.0752 -22.2548 23.2408 2.92764 TIMING: 45314000 CPU: 37095.3, 0.00846136/step Wall: 37095.3, 0.00846136/step, 11.0139 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45314000 1859.1964 10264.0500 6823.1270 83.0502 -68060.5345 -625.0927 0.0000 0.0000 21978.6748 -27677.5286 310.5918 -49656.2034 -27504.5272 309.6782 -131.4078 -105.2739 309782.8462 -4.9732 -5.0403 PRESSURE: 45314500 -509.493 -80.507 217.595 -80.507 -166.506 -133.932 217.595 -133.932 -359.769 GPRESSURE: 45314500 -477.729 43.1026 270.546 10.8548 -148.706 -130.099 120.155 -296.075 -349.084 PRESSAVG: 45314500 -43.2749 -8.34843 -51.1549 -8.34843 37.7826 -56.5107 -51.1549 -56.5107 16.7062 GPRESSAVG: 45314500 -43.7474 -5.81227 -52.4713 -7.51329 38.6003 -57.8036 -50.266 -56.3838 16.7296 TIMING: 45314500 CPU: 37099.4, 0.00832715/step Wall: 37099.4, 0.00832715/step, 10.838 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45314500 1937.8860 10478.8570 6806.3573 87.1513 -67916.9894 -737.0542 0.0000 0.0000 21829.4483 -27514.3437 308.4830 -49343.7920 -27351.6292 308.4916 -345.2560 -325.1731 311354.6315 3.7380 3.8608 WRITING COORDINATES TO DCD FILE AT STEP 45315000 WRITING COORDINATES TO RESTART FILE AT STEP 45315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45315000 -106.801 43.127 227.225 43.127 -63.3406 257.525 227.225 257.525 -490.79 GPRESSURE: 45315000 -169.472 -50.5095 216.322 -146.638 51.4798 188.334 151.771 282.268 -475.201 PRESSAVG: 45315000 19.9043 28.3666 -30.362 28.3666 47.5266 -35.7962 -30.362 -35.7962 21.1324 GPRESSAVG: 45315000 19.9641 26.914 -29.2325 28.8958 46.1319 -33.2509 -28.83 -34.2197 22.2942 TIMING: 45315000 CPU: 37103.6, 0.00839271/step Wall: 37103.6, 0.00839271/step, 10.9222 hours remaining, 3845.535156 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: 45315000 1843.5868 10336.9337 6860.7615 74.7736 -67755.6555 -796.1267 0.0000 0.0000 21992.8570 -27442.8696 310.7922 -49435.7265 -27268.2122 309.5956 -220.3107 -197.7310 310118.2432 29.5211 29.4634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45315000 WRITING VELOCITIES TO RESTART FILE AT STEP 45315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45315500 -484.92 140.448 114.037 140.448 75.6804 -463.714 114.037 -463.714 329.005 GPRESSURE: 45315500 -391.67 55.8082 249.104 163.858 97.5968 -309.003 95.9453 -428.715 310.023 PRESSAVG: 45315500 -97.2722 1.83476 33.4649 1.83476 17.9944 11.6306 33.4649 11.6306 39.584 GPRESSAVG: 45315500 -98.87 3.21251 32.7972 -1.03261 17.3323 11.3043 33.8621 13.6724 41.7896 TIMING: 45315500 CPU: 37107.9, 0.00853234/step Wall: 37107.9, 0.00853234/step, 11.1027 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45315500 1859.4852 10424.9145 6813.2008 77.0569 -67539.1458 -842.8654 0.0000 0.0000 22160.1550 -27047.1987 313.1563 -49207.3537 -26874.1102 310.1216 -26.7449 5.3166 310111.2874 -13.2312 -13.2494 LDB: ============= START OF LOAD BALANCING ============== 37110.1 LDB: ============== END OF LOAD BALANCING =============== 37110.1 LDB: =============== DONE WITH MIGRATION ================ 37110.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37110.5 LDB: Largest compute 952 load 0.039654 is 13.3% of average load 0.297117 LDB: Average compute 0.010243 is 3.4% of average load 0.297117 LDB: TIME 37110.5 LOAD: AVG 0.297117 MAX 0.319445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37110.5 LOAD: AVG 0.297117 MAX 0.319445 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37110.5 LOAD: AVG 0.297117 MAX 0.313298 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37110.5 LDB: =============== DONE WITH MIGRATION ================ 37110.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45316000 -213.281 775.197 -23.4438 775.197 -628.001 -143.352 -23.4438 -143.352 -166.316 GPRESSURE: 45316000 -314.493 429.069 129.433 498.489 -431.69 -157.887 59.6533 -241.587 -246.743 PRESSAVG: 45316000 -17.4938 5.9378 -9.87043 5.9378 39.8797 -22.2215 -9.87043 -22.2215 16.902 GPRESSAVG: 45316000 -18.0202 4.42576 -11.8716 5.47831 40.9284 -20.9822 -9.11317 -23.2409 16.5606 TIMING: 45316000 CPU: 37112.1, 0.0083716/step Wall: 37112.1, 0.0083716/step, 10.8924 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45316000 1906.6917 10487.4046 6871.5700 87.0084 -67623.8050 -688.0619 0.0000 0.0000 21954.4551 -27004.7372 310.2495 -48959.1923 -26834.3248 311.4350 -335.8662 -330.9757 311005.0938 13.0960 13.1563 PRESSURE: 45316500 33.1177 -215.408 -232.28 -215.408 6.78713 -152.829 -232.28 -152.829 603.374 GPRESSURE: 45316500 57.7657 -267.393 -257.176 -135.406 133.902 -74.7984 -191.244 -119.166 491.685 PRESSAVG: 45316500 -115.094 -28.2204 -41.19 -28.2204 25.5129 -103.982 -41.19 -103.982 5.134 GPRESSAVG: 45316500 -114.045 -29.3836 -40.1527 -26.0396 24.8394 -103.935 -42.9964 -105.494 5.67954 TIMING: 45316500 CPU: 37116.3, 0.00832635/step Wall: 37116.3, 0.00832635/step, 10.8324 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45316500 1904.5436 10516.9984 6873.1280 83.3689 -68007.3229 -523.7541 0.0000 0.0000 22024.8689 -27128.1693 311.2445 -49153.0382 -26961.1357 311.4144 214.4263 227.7841 309848.9567 -28.1490 -27.8422 PRESSURE: 45317000 -376.639 238.746 23.0335 238.746 -60.7847 -101.023 23.0335 -101.023 -15.376 GPRESSURE: 45317000 -398.885 320.847 -13.4215 66.0414 3.52144 -216.222 -18.4144 126.35 21.9634 PRESSAVG: 45317000 -52.042 35.7407 -49.4377 35.7407 42.3154 -21.2493 -49.4377 -21.2493 16.3523 GPRESSAVG: 45317000 -52.2439 34.712 -49.0908 35.2361 42.493 -20.0665 -47.0081 -21.9086 14.1806 TIMING: 45317000 CPU: 37120.4, 0.00836189/step Wall: 37120.4, 0.00836189/step, 10.8774 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45317000 1838.2431 10248.6301 6843.5226 85.0267 -67971.1434 -597.4775 0.0000 0.0000 22159.6155 -27393.5830 313.1487 -49553.1985 -27211.7285 311.2608 -150.9332 -124.4668 310399.3630 2.2085 1.4766 LDB: ============= START OF LOAD BALANCING ============== 37123.5 LDB: ============== END OF LOAD BALANCING =============== 37123.5 LDB: =============== DONE WITH MIGRATION ================ 37123.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37123.8 LDB: Largest compute 952 load 0.039043 is 13.1% of average load 0.297001 LDB: Average compute 0.010244 is 3.4% of average load 0.297001 LDB: TIME 37123.8 LOAD: AVG 0.297001 MAX 0.318786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37123.8 LOAD: AVG 0.297001 MAX 0.318786 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37123.8 LOAD: AVG 0.297001 MAX 0.313204 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37123.8 LDB: =============== DONE WITH MIGRATION ================ 37123.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45317500 -534.201 101.638 430.274 101.638 -677.224 289.612 430.274 289.612 -404.242 GPRESSURE: 45317500 -568.96 25.751 581.678 52.6586 -455.581 263.397 259.92 241.004 -552.772 PRESSAVG: 45317500 -15.7676 -31.1907 49.131 -31.1907 73.1252 -9.74539 49.131 -9.74539 -48.0207 GPRESSAVG: 45317500 -14.9803 -30.0902 49.5096 -32.1817 73.3734 -10.9263 48.3513 -11.5587 -48.0154 TIMING: 45317500 CPU: 37124.6, 0.00832417/step Wall: 37124.6, 0.00832417/step, 10.8272 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45317500 1881.5468 10271.3531 6821.8326 79.1445 -67641.0312 -834.6388 0.0000 0.0000 21983.8873 -27437.9057 310.6654 -49421.7930 -27254.7241 309.5790 -538.5553 -525.7712 310633.8121 3.1123 3.4592 PRESSURE: 45318000 283.104 258.089 141.709 258.089 490.34 -73.242 141.709 -73.242 -86.0019 GPRESSURE: 45318000 230.125 116.835 101.327 -74.8624 526.211 -95.5088 118.37 24.1977 -48.5925 PRESSAVG: 45318000 -31.707 -3.39946 59.9345 -3.39946 20.0356 -36.7916 59.9345 -36.7916 -15.4613 GPRESSAVG: 45318000 -31.1378 -4.12722 59.6131 -3.16434 18.4397 -37.8612 58.4898 -35.2206 -14.1441 TIMING: 45318000 CPU: 37128.8, 0.00838902/step Wall: 37128.8, 0.00838902/step, 10.9104 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45318000 1890.3963 10295.6397 6855.1551 77.3682 -67842.4295 -563.2273 0.0000 0.0000 22105.3659 -27181.7315 312.3821 -49287.0974 -26997.1265 310.1305 229.1472 235.9144 310927.8998 -9.0442 -8.9474 PRESSURE: 45318500 76.5591 317.472 -77.5073 317.472 610.584 -158.296 -77.5073 -158.296 297.494 GPRESSURE: 45318500 23.9922 31.4749 75.4443 285.072 664.032 -126.775 -25.3982 130.682 295.49 PRESSAVG: 45318500 -42.9072 -31.6861 -1.96008 -31.6861 25.9331 -35.4551 -1.96008 -35.4551 13.171 GPRESSAVG: 45318500 -42.1278 -31.602 -3.09485 -33.8762 26.75 -34.5589 -1.88905 -36.723 11.7198 TIMING: 45318500 CPU: 37133, 0.00836493/step Wall: 37133, 0.00836493/step, 10.8779 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45318500 1898.4013 10235.6235 6869.8993 93.1251 -67712.5729 -458.6229 0.0000 0.0000 21839.9080 -27234.2386 308.6308 -49074.1465 -27066.8316 310.4158 328.2122 327.8379 310664.8873 -1.2677 -1.2193 LDB: ============= START OF LOAD BALANCING ============== 37136.9 LDB: ============== END OF LOAD BALANCING =============== 37136.9 LDB: =============== DONE WITH MIGRATION ================ 37136.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37137.2 LDB: Largest compute 3189 load 0.037843 is 12.8% of average load 0.296422 LDB: Average compute 0.010227 is 3.5% of average load 0.296422 LDB: TIME 37137.2 LOAD: AVG 0.296422 MAX 0.323927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.54 MB LDB: TIME 37137.2 LOAD: AVG 0.296422 MAX 0.323927 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: TIME 37137.2 LOAD: AVG 0.296422 MAX 0.312584 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3845.54 MB LDB: ============== END OF LOAD BALANCING =============== 37137.2 LDB: =============== DONE WITH MIGRATION ================ 37137.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45319000 -189.67 -136.635 317.981 -136.635 130.304 -294.241 317.981 -294.241 762.943 GPRESSURE: 45319000 -113.725 106.662 205.529 -201.175 229.696 -165.212 486.185 -134.857 697.179 PRESSAVG: 45319000 -19.5609 -12.0545 64.6395 -12.0545 32.1614 -39.003 64.6395 -39.003 6.9699 GPRESSAVG: 45319000 -22.0566 -11.9931 63.9707 -10.9023 35.0294 -39.141 64.0841 -38.7243 5.59633 TIMING: 45319000 CPU: 37137.2, 0.00839915/step Wall: 37137.2, 0.00839915/step, 10.9212 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45319000 1917.4181 10378.4832 6831.1801 86.2118 -68058.4433 -492.4051 0.0000 0.0000 22015.0509 -27322.5041 311.1058 -49337.5551 -27157.4189 309.7798 234.5256 271.0497 310670.4919 6.5235 6.1897 PRESSURE: 45319500 291.042 385.103 255.989 385.103 160.236 168.838 255.989 168.838 226.29 GPRESSURE: 45319500 304.843 390.492 184.738 393.024 190.311 224.182 326.776 219.524 214.605 PRESSAVG: 45319500 -3.36338 4.25352 58.0214 4.25352 -61.0516 -38.0346 58.0214 -38.0346 34.768 GPRESSAVG: 45319500 -4.64008 4.20129 58.3392 3.82613 -62.2545 -38.3391 59.1963 -38.6041 35.1736 TIMING: 45319500 CPU: 37141.3, 0.00833447/step Wall: 37141.3, 0.00833446/step, 10.836 hours remaining, 3845.535156 MB of memory in use. ENERGY: 45319500 1867.8431 10255.5079 6897.1755 76.7183 -67873.5961 -442.7938 0.0000 0.0000 21883.5684 -27335.5767 309.2478 -49219.1452 -27162.5515 309.0292 225.8561 236.5865 311424.2576 -9.8823 -10.5737 WRITING COORDINATES TO DCD FILE AT STEP 45320000 WRITING COORDINATES TO RESTART FILE AT STEP 45320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45320000 -367.311 -179.038 291.773 -179.038 -350.584 -221.737 291.773 -221.737 209.109 GPRESSURE: 45320000 -394.266 -300.181 103.21 -274.355 -211.885 -125.855 220.847 -227.434 128.13 PRESSAVG: 45320000 -36.0389 -14.9227 -17.6705 -14.9227 56.0947 1.58691 -17.6705 1.58691 33.2533 GPRESSAVG: 45320000 -34.3739 -15.0939 -18.131 -16.5807 55.8186 1.85648 -17.2973 -1.35793 31.3417 TIMING: 45320000 CPU: 37145.5, 0.00836467/step Wall: 37145.5, 0.00836468/step, 10.8741 hours remaining, 3851.535156 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: 45320000 1848.7410 10327.2430 6895.6684 100.0206 -67978.4584 -534.3205 0.0000 0.0000 21990.7179 -27350.3881 310.7619 -49341.1060 -27179.1169 310.4831 -169.5954 -159.3404 311585.0153 17.7697 17.5955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45320000 LDB: ============= START OF LOAD BALANCING ============== 37150.3 LDB: ============== END OF LOAD BALANCING =============== 37150.3 LDB: =============== DONE WITH MIGRATION ================ 37150.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37150.6 LDB: Largest compute 2936 load 0.038582 is 13.0% of average load 0.296243 LDB: Average compute 0.010202 is 3.4% of average load 0.296243 LDB: TIME 37150.6 LOAD: AVG 0.296243 MAX 0.322882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37150.6 LOAD: AVG 0.296243 MAX 0.322882 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37150.6 LOAD: AVG 0.296243 MAX 0.312137 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37150.6 LDB: =============== DONE WITH MIGRATION ================ 37150.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45320500 -322.255 90.6259 252.833 90.6259 -247.31 278.214 252.833 278.214 57.7938 GPRESSURE: 45320500 -163.137 -32.0623 246.414 54.0491 -205.484 341.85 192.594 282.71 -113.756 PRESSAVG: 45320500 -69.1676 -2.44666 -4.05961 -2.44666 65.1951 41.8476 -4.05961 41.8476 -0.895831 GPRESSAVG: 45320500 -71.2178 -0.694089 -3.50315 -3.90727 64.6355 40.4153 -4.79306 42.4438 -0.0435207 TIMING: 45320500 CPU: 37149.7, 0.00836182/step Wall: 37149.7, 0.00836182/step, 10.8692 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45320500 1917.9735 10410.9713 6878.6209 83.9872 -67988.5370 -522.2775 0.0000 0.0000 21789.6017 -27429.6598 307.9199 -49219.2615 -27259.3645 309.7872 -170.5902 -160.7920 311407.8838 -1.6228 -2.2086 PRESSURE: 45321000 8.86922 84.2619 8.613 84.2619 315.704 341.927 8.613 341.927 -107.707 GPRESSURE: 45321000 99.6367 107.694 -83.9946 134.757 237.437 555.58 -150.702 -32.7774 -44.6344 PRESSAVG: 45321000 -1.45351 22.7691 7.02616 22.7691 -25.6168 18.0543 7.02616 18.0543 -23.3463 GPRESSAVG: 45321000 -0.523967 20.7466 3.5944 23.1376 -25.4616 17.2056 6.8442 16.8958 -22.9688 TIMING: 45321000 CPU: 37153.8, 0.00828211/step Wall: 37153.8, 0.00828211/step, 10.7644 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45321000 1873.8589 10422.7887 6827.2423 78.5819 -67954.5004 -445.0288 0.0000 0.0000 21859.6072 -27337.4502 308.9091 -49197.0574 -27172.6529 309.6023 72.2889 97.4799 311276.1135 -16.8055 -16.3181 PRESSURE: 45321500 -309.29 -9.86287 -86.9328 -9.86287 -237.313 15.0159 -86.9328 15.0159 -143.177 GPRESSURE: 45321500 -373.17 6.1532 88.066 44.251 -234.051 66.0903 112.284 -107.958 -72.1862 PRESSAVG: 45321500 24.2087 -40.8664 -48.7383 -40.8664 5.09896 -10.2745 -48.7383 -10.2745 19.2261 GPRESSAVG: 45321500 25.0508 -42.6129 -46.278 -37.4791 5.8259 -10.2857 -47.9644 -11.2126 19.4656 TIMING: 45321500 CPU: 37158, 0.00830424/step Wall: 37158, 0.00830424/step, 10.7921 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45321500 1940.3907 10329.7179 6821.7682 96.4748 -67813.1787 -558.6870 0.0000 0.0000 21792.5965 -27390.9177 307.9622 -49183.5142 -27223.8301 309.3713 -229.9268 -226.4692 311150.9082 16.1779 16.7808 LDB: ============= START OF LOAD BALANCING ============== 37163.6 LDB: ============== END OF LOAD BALANCING =============== 37163.6 LDB: =============== DONE WITH MIGRATION ================ 37163.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37163.9 LDB: Largest compute 952 load 0.039442 is 13.3% of average load 0.295862 LDB: Average compute 0.010184 is 3.4% of average load 0.295862 LDB: TIME 37163.9 LOAD: AVG 0.295862 MAX 0.31792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37163.9 LOAD: AVG 0.295862 MAX 0.31792 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37163.9 LOAD: AVG 0.295862 MAX 0.311824 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37163.9 LDB: =============== DONE WITH MIGRATION ================ 37163.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45322000 71.2453 41.696 -230.588 41.696 382.501 21.6304 -230.588 21.6304 251.899 GPRESSURE: 45322000 352.757 -74.5495 -123.123 92.8359 153.114 -13.3859 -254.671 -8.50941 270.715 PRESSAVG: 45322000 31.2546 -2.83473 10.9029 -2.83473 -62.2203 9.12956 10.9029 9.12956 2.33706 GPRESSAVG: 45322000 30.9145 -0.215922 11.3814 -4.40472 -61.154 10.8437 10.5687 10.4756 1.92908 TIMING: 45322000 CPU: 37162.2, 0.00833812/step Wall: 37162.2, 0.00833812/step, 10.8349 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45322000 1835.6934 10504.2653 6877.4895 84.5302 -67776.5586 -547.6118 0.0000 0.0000 21817.8923 -27204.2997 308.3197 -49022.1920 -27033.1528 310.3636 235.2152 258.8621 311472.0685 -9.5429 -9.4368 PRESSURE: 45322500 -133.215 24.1172 69.2016 24.1172 -383.152 -123.864 69.2016 -123.864 -187.351 GPRESSURE: 45322500 -81.9449 -36.3826 126.893 10.7323 -358.441 -168.034 177.115 -105.656 -200.505 PRESSAVG: 45322500 5.95456 -58.1501 -2.12923 -58.1501 -18.092 113.19 -2.12923 113.19 5.52012 GPRESSAVG: 45322500 6.15148 -56.6871 -2.68102 -57.8059 -16.9956 113.367 -1.00551 114.628 4.2199 TIMING: 45322500 CPU: 37166.3, 0.00826722/step Wall: 37166.3, 0.00826722/step, 10.7416 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45322500 1867.6174 10370.0751 6884.9300 93.4020 -67704.4927 -674.5777 0.0000 0.0000 22000.4341 -27162.6117 310.8992 -49163.0458 -26991.6539 310.2974 -234.5729 -213.6303 311662.8997 -2.2058 -2.2081 PRESSURE: 45323000 245.1 21.4432 -659.556 21.4432 229.493 -44.9026 -659.556 -44.9026 92.4798 GPRESSURE: 45323000 72.2176 140.716 -724.444 127.266 367.021 -200.134 -430.264 27.9083 205.099 PRESSAVG: 45323000 -16.7215 38.9099 -0.123019 38.9099 2.70279 -1.41145 -0.123019 -1.41145 14.6089 GPRESSAVG: 45323000 -17.4379 38.1274 1.01175 38.2143 3.67537 -2.96325 1.37739 -2.57946 15.9711 TIMING: 45323000 CPU: 37170.5, 0.00830736/step Wall: 37170.5, 0.00830736/step, 10.7926 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45323000 1818.9197 10369.2678 6869.4188 77.2230 -67744.4519 -683.4303 0.0000 0.0000 22097.0734 -27195.9796 312.2649 -49293.0530 -27025.3432 310.4966 189.0245 214.7792 311237.4109 0.1967 0.7362 PRESSURE: 45323500 131.751 170.16 150.296 170.16 433.781 364.175 150.296 364.175 216.577 GPRESSURE: 45323500 218.596 138.466 305.047 251.173 334.575 215.603 148.016 420.105 253.794 PRESSAVG: 45323500 -6.89154 35.8043 24.1551 35.8043 36.9846 -15.3568 24.1551 -15.3568 -25.9748 GPRESSAVG: 45323500 -5.48378 37.7934 24.1712 35.3037 35.4584 -13.084 22.1351 -13.5681 -25.6283 TIMING: 45323500 CPU: 37174.6, 0.00833139/step Wall: 37174.6, 0.00833139/step, 10.8227 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45323500 1891.0881 10323.5200 6829.6121 88.3782 -67832.7144 -552.2994 0.0000 0.0000 21943.8187 -27308.5967 310.0992 -49252.4153 -27132.4484 310.3324 260.7029 268.9881 312040.9535 1.3728 1.4488 LDB: ============= START OF LOAD BALANCING ============== 37176.9 LDB: ============== END OF LOAD BALANCING =============== 37176.9 LDB: =============== DONE WITH MIGRATION ================ 37176.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37177.2 LDB: Largest compute 2960 load 0.040943 is 13.9% of average load 0.295250 LDB: Average compute 0.010163 is 3.4% of average load 0.295250 LDB: TIME 37177.2 LOAD: AVG 0.29525 MAX 0.31666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37177.2 LOAD: AVG 0.29525 MAX 0.31666 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37177.2 LOAD: AVG 0.29525 MAX 0.311393 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37177.2 LDB: =============== DONE WITH MIGRATION ================ 37177.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45324000 -72.8244 348.075 307.257 348.075 -170.329 14.5158 307.257 14.5158 227.844 GPRESSURE: 45324000 -48.0558 325.987 79.8139 223.536 -87.4705 13.8122 229.395 108.176 181.774 PRESSAVG: 45324000 -7.26423 12.8934 -34.9024 12.8934 21.4612 78.8395 -34.9024 78.8395 0.367177 GPRESSAVG: 45324000 -6.16547 14.1279 -37.1417 12.6733 20.6507 78.3037 -34.0135 78.4091 0.960879 TIMING: 45324000 CPU: 37178.8, 0.00836708/step Wall: 37178.8, 0.00836708/step, 10.8679 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45324000 1886.0877 10320.3595 6813.4430 79.4342 -67643.8555 -688.2560 0.0000 0.0000 21939.9556 -27292.8315 310.0446 -49232.7870 -27117.8502 309.9521 -5.1033 15.4157 310811.8885 4.8547 5.1487 PRESSURE: 45324500 1081.29 13.21 -525.443 13.21 895.804 -21.3687 -525.443 -21.3687 249.198 GPRESSURE: 45324500 986.956 -122.224 -652.687 143.925 876 138.508 -486.517 148.124 363.521 PRESSAVG: 45324500 -35.728 87.0169 54.2633 87.0169 -13.0925 48.0346 54.2633 48.0346 7.51061 GPRESSAVG: 45324500 -35.9517 84.9693 55.4413 88.7287 -12.554 47.1215 55.7553 48.7592 6.01936 TIMING: 45324500 CPU: 37183, 0.00833122/step Wall: 37183, 0.00833122/step, 10.8202 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45324500 1805.8480 10286.5424 6872.9457 81.8391 -68055.0635 -202.0896 0.0000 0.0000 21920.3382 -27289.6397 309.7674 -49209.9779 -27117.7554 309.7462 742.0986 742.1590 311195.7668 -13.7699 -14.1621 WRITING COORDINATES TO DCD FILE AT STEP 45325000 WRITING COORDINATES TO RESTART FILE AT STEP 45325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45325000 -596.561 227.949 -243.331 227.949 -240.857 238.459 -243.331 238.459 537.672 GPRESSURE: 45325000 -525.073 63.5716 -278.728 343.266 -285.724 141.151 -172.021 235.083 605.609 PRESSAVG: 45325000 -27.3135 68.8886 14.1581 68.8886 40.3783 -0.132833 14.1581 -0.132833 -13.7497 GPRESSAVG: 45325000 -27.5723 67.3677 13.7565 68.4921 40.2377 0.716253 13.776 -0.970731 -11.1356 TIMING: 45325000 CPU: 37187.2, 0.00837333/step Wall: 37187.2, 0.00837333/step, 10.8737 hours remaining, 3851.535156 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: 45325000 1892.6088 10316.3637 6853.9267 86.5823 -67800.7238 -580.4016 0.0000 0.0000 21887.0136 -27344.6304 309.2964 -49231.6440 -27172.8341 309.9235 -99.9154 -68.3956 312073.9674 -0.2283 0.5100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45325000 LDB: ============= START OF LOAD BALANCING ============== 37190.2 LDB: ============== END OF LOAD BALANCING =============== 37190.2 LDB: =============== DONE WITH MIGRATION ================ 37190.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37190.6 LDB: Largest compute 754 load 0.038725 is 13.0% of average load 0.296943 LDB: Average compute 0.010225 is 3.4% of average load 0.296943 LDB: TIME 37190.6 LOAD: AVG 0.296943 MAX 0.31425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37190.6 LOAD: AVG 0.296943 MAX 0.31425 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37190.6 LOAD: AVG 0.296943 MAX 0.312814 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37190.6 LDB: =============== DONE WITH MIGRATION ================ 37190.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45325500 201.341 -56.0647 -98.3795 -56.0647 26.2004 316.479 -98.3795 316.479 586.901 GPRESSURE: 45325500 348.555 -49.4487 -159.846 -198.075 134.611 288.962 54.682 167.834 449.334 PRESSAVG: 45325500 -38.6888 42.3015 33.1128 42.3015 43.0112 95.1799 33.1128 95.1799 34.5314 GPRESSAVG: 45325500 -38.7688 40.3546 31.6868 41.5665 42.5442 94.1456 33.4207 95.7034 35.0951 TIMING: 45325500 CPU: 37191.3, 0.00837399/step Wall: 37191.3, 0.00837399/step, 10.8734 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45325500 1880.1698 10386.5515 6845.5254 108.6941 -67821.8797 -612.2120 0.0000 0.0000 22061.7984 -27151.3525 311.7664 -49213.1509 -26975.5787 310.3193 271.4811 310.8332 310486.9345 12.9513 12.9569 PRESSURE: 45326000 -216.798 -272.565 153.922 -272.565 -248.96 24.2535 153.922 24.2535 35.3386 GPRESSURE: 45326000 -146.771 -331.825 133.198 -429.261 -235.896 -11.1696 106.872 -23.9674 74.0944 PRESSAVG: 45326000 28.6097 0.554249 45.1902 0.554249 -37.2183 51.6209 45.1902 51.6209 2.41893 GPRESSAVG: 45326000 28.2953 -0.0358233 44.0175 -1.49991 -36.7175 53.433 44.7352 51.898 2.99314 TIMING: 45326000 CPU: 37195.5, 0.0083354/step Wall: 37195.5, 0.0083354/step, 10.8221 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45326000 1813.5579 10253.6283 6874.1155 80.4632 -67349.3728 -868.0132 0.0000 0.0000 21887.2015 -27308.4196 309.2991 -49195.6212 -27143.5090 310.0995 -143.4730 -102.8577 311719.0903 -2.0632 -1.8097 PRESSURE: 45326500 -140.232 -202.855 -88.4736 -202.855 -187.507 29.8656 -88.4736 29.8656 215.834 GPRESSURE: 45326500 -181.469 -259.125 -11.0095 -96.9833 -59.644 31.0083 -22.8111 -194.179 268.215 PRESSAVG: 45326500 20.4151 -0.806177 70.3884 -0.806177 23.5863 57.2386 70.3884 57.2386 12.2598 GPRESSAVG: 45326500 21.7904 0.316608 71.13 -3.60747 23.9379 57.2202 69.7022 57.3325 12.0824 TIMING: 45326500 CPU: 37199.7, 0.008365/step Wall: 37199.7, 0.00836501/step, 10.8594 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45326500 1854.6690 10365.3613 6867.0969 78.2213 -67754.8181 -632.4896 0.0000 0.0000 21967.8581 -27254.1011 310.4389 -49221.9592 -27095.1566 310.0202 -37.3014 9.0343 311436.2495 18.7537 19.2702 LDB: ============= START OF LOAD BALANCING ============== 37203.6 LDB: ============== END OF LOAD BALANCING =============== 37203.6 LDB: =============== DONE WITH MIGRATION ================ 37203.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37203.9 LDB: Largest compute 138 load 0.040425 is 13.7% of average load 0.295921 LDB: Average compute 0.010186 is 3.4% of average load 0.295921 LDB: TIME 37203.9 LOAD: AVG 0.295921 MAX 0.320452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37203.9 LOAD: AVG 0.295921 MAX 0.320452 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37203.9 LOAD: AVG 0.295921 MAX 0.312008 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37204 LDB: =============== DONE WITH MIGRATION ================ 37204 Info: useSync: 1 useProxySync: 0 PRESSURE: 45327000 -208.382 -37.8134 255.885 -37.8134 44.867 -11.3027 255.885 -11.3027 412.023 GPRESSURE: 45327000 -347.643 -102.409 291.3 115.723 202.45 -29.8353 125.222 64.5996 458.167 PRESSAVG: 45327000 -44.7492 -32.6024 -22.9604 -32.6024 54.1501 -15.0307 -22.9604 -15.0307 -7.25652 GPRESSAVG: 45327000 -45.1643 -32.3223 -22.1729 -33.6949 53.6189 -15.9678 -24.0241 -14.5153 -6.41765 TIMING: 45327000 CPU: 37203.9, 0.00842306/step Wall: 37203.9, 0.00842306/step, 10.9336 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45327000 1909.3717 10511.7678 6883.4840 83.6080 -67716.5689 -718.9516 0.0000 0.0000 21942.2902 -27104.9989 310.0776 -49047.2892 -26934.4359 310.6554 82.8361 104.3248 311580.5909 0.7148 0.6790 PRESSURE: 45327500 -428.692 -336.386 94.4952 -336.386 -719.566 255.582 94.4952 255.582 -127.29 GPRESSURE: 45327500 -371.896 -460.26 85.0909 -280.502 -695.053 225.413 99.5929 236.657 -233.067 PRESSAVG: 45327500 -24.2855 -25.999 -20.487 -25.999 55.4466 45.3458 -20.487 45.3458 7.58381 GPRESSAVG: 45327500 -22.5412 -27.7952 -21.4957 -25.1826 54.6353 45.5952 -20.336 45.9734 8.39925 TIMING: 45327500 CPU: 37208.1, 0.0083354/step Wall: 37208.1, 0.0083354/step, 10.8186 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45327500 1859.9597 10352.7411 6951.0071 79.7437 -67793.5442 -625.7815 0.0000 0.0000 22067.2267 -27108.6473 311.8431 -49175.8741 -26936.2687 310.7929 -425.1827 -433.3388 310364.8083 12.9150 13.4978 PRESSURE: 45328000 405.849 399.334 -2.75109 399.334 -67.0325 -17.1904 -2.75109 -17.1904 344.902 GPRESSURE: 45328000 485.471 280.265 17.4027 282.624 -195.904 -157.144 -10.1891 49.3267 335.602 PRESSAVG: 45328000 -60.3712 -14.7114 -8.03165 -14.7114 22.9871 -3.56576 -8.03165 -3.56576 4.42329 GPRESSAVG: 45328000 -60.2581 -13.2773 -8.59223 -11.8473 21.9573 -5.11159 -7.84961 -0.961178 5.09533 TIMING: 45328000 CPU: 37212.3, 0.00838979/step Wall: 37212.3, 0.00838979/step, 10.8881 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45328000 1897.7050 10518.7414 6902.5208 81.1667 -67759.6591 -594.2889 0.0000 0.0000 22082.8804 -26870.9336 312.0643 -48953.8140 -26702.9618 312.0862 227.9062 208.3895 311650.6384 -10.9870 -11.0685 LDB: ============= START OF LOAD BALANCING ============== 37217 LDB: ============== END OF LOAD BALANCING =============== 37217 LDB: =============== DONE WITH MIGRATION ================ 37217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37217.3 LDB: Largest compute 952 load 0.040679 is 13.7% of average load 0.296238 LDB: Average compute 0.010195 is 3.4% of average load 0.296238 LDB: TIME 37217.3 LOAD: AVG 0.296238 MAX 0.320221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37217.4 LOAD: AVG 0.296238 MAX 0.320221 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37217.4 LOAD: AVG 0.296238 MAX 0.312245 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37217.4 LDB: =============== DONE WITH MIGRATION ================ 37217.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45328500 210.995 -350.045 -125.361 -350.045 606.55 26.3405 -125.361 26.3405 742.329 GPRESSURE: 45328500 208.588 -105.47 68.778 -326.825 568.892 31.37 40.7072 -269.682 833.459 PRESSAVG: 45328500 -33.513 29.2764 33.6712 29.2764 -6.66411 -52.5995 33.6712 -52.5995 -1.61545 GPRESSAVG: 45328500 -31.8773 27.8277 32.7129 29.109 -7.46113 -51.9316 35.2462 -52.2978 -1.98598 TIMING: 45328500 CPU: 37216.5, 0.00837622/step Wall: 37216.5, 0.00837622/step, 10.8693 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45328500 1829.2591 10422.4197 6837.8858 78.5092 -67668.8846 -623.6812 0.0000 0.0000 21902.4404 -27222.0517 309.5144 -49124.4920 -27055.4564 310.5316 519.9583 536.9796 310002.1875 -13.9308 -13.7748 PRESSURE: 45329000 -180.266 135.561 -29.2933 135.561 -253.547 390.601 -29.2933 390.601 125.15 GPRESSURE: 45329000 -87.9474 60.0884 -19.253 209.599 -244.581 328.852 -198.774 510.441 157.979 PRESSAVG: 45329000 -50.6633 7.43259 22.482 7.43259 6.48869 -19.5945 22.482 -19.5945 -20.6192 GPRESSAVG: 45329000 -48.6822 7.05107 23.7126 8.13657 7.14349 -20.7618 21.6901 -17.1727 -20.4985 TIMING: 45329000 CPU: 37220.6, 0.00834489/step Wall: 37220.6, 0.00834489/step, 10.8275 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45329000 1833.7120 10310.2536 6838.9439 85.1358 -68103.6903 -451.3625 0.0000 0.0000 21955.2115 -27531.7961 310.2602 -49487.0076 -27355.2943 309.0410 -102.8876 -58.1831 309373.6693 -21.5979 -20.6791 PRESSURE: 45329500 -294.714 24.1299 129.57 24.1299 29.5684 244.971 129.57 244.971 960.567 GPRESSURE: 45329500 -18.4096 33.9351 92.2169 62.365 -85.0372 225.621 77.252 394.407 842.712 PRESSAVG: 45329500 -82.4404 21.5035 7.38156 21.5035 33.8659 56.3224 7.38156 56.3224 19.9803 GPRESSAVG: 45329500 -81.4084 19.4781 6.29379 21.9521 33.736 55.5733 10.2667 57.3765 19.6616 TIMING: 45329500 CPU: 37224.8, 0.00836321/step Wall: 37224.8, 0.00836322/step, 10.8501 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45329500 1766.6172 10262.6926 6896.9730 97.6172 -67771.7465 -595.3714 0.0000 0.0000 21829.1419 -27514.0760 308.4786 -49343.2179 -27344.6944 308.5659 231.8072 246.4218 310445.9641 -9.5314 -9.3369 LDB: ============= START OF LOAD BALANCING ============== 37230.4 LDB: ============== END OF LOAD BALANCING =============== 37230.4 LDB: =============== DONE WITH MIGRATION ================ 37230.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37230.7 LDB: Largest compute 952 load 0.041173 is 13.9% of average load 0.296006 LDB: Average compute 0.010178 is 3.4% of average load 0.296006 LDB: TIME 37230.7 LOAD: AVG 0.296006 MAX 0.322487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37230.7 LOAD: AVG 0.296006 MAX 0.322487 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37230.7 LOAD: AVG 0.296006 MAX 0.311713 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37230.7 LDB: =============== DONE WITH MIGRATION ================ 37230.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45330000 -48.325 -204.076 -50.0559 -204.076 417.432 -125.774 -50.0559 -125.774 -471.672 GPRESSURE: 45330000 -115.016 -160.679 5.55613 -216.173 418.408 -199.243 14.6171 -52.8855 -348.271 PRESSAVG: 45330000 5.88018 19.3914 71.2207 19.3914 29.0285 -38.0906 71.2207 -38.0906 -12.6919 GPRESSAVG: 45330000 6.90702 18.4897 74.829 19.7702 29.9066 -37.4233 68.1493 -37.487 -12.3521 TIMING: 45330000 CPU: 37229, 0.00832978/step Wall: 37229, 0.00832978/step, 10.8056 hours remaining, 3851.535156 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: 45330000 1841.5181 10273.1524 6886.2074 87.5925 -67724.1799 -567.1910 0.0000 0.0000 21975.1317 -27227.7687 310.5417 -49202.9004 -27053.8379 309.8746 -34.1885 -14.9598 312006.4370 7.4056 8.1538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45330000 WRITING COORDINATES TO DCD FILE AT STEP 45330000 WRITING COORDINATES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45330500 107.533 -219.868 163.472 -219.868 60.2204 301.272 163.472 301.272 125.285 GPRESSURE: 45330500 92.3805 -178.581 251.999 -215.966 71.7784 154.19 83.6488 433.753 257.045 PRESSAVG: 45330500 -22.1174 15.2074 73.4281 15.2074 57.8088 -35.0486 73.4281 -35.0486 -19.9904 GPRESSAVG: 45330500 -23.8224 17.3202 73.4296 15.019 58.5596 -37.4618 74.0481 -33.0916 -22.0115 TIMING: 45330500 CPU: 37233.2, 0.00836511/step Wall: 37233.2, 0.00836511/step, 10.8502 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45330500 1812.1839 10388.5387 6900.5956 75.9862 -67681.4568 -580.6262 0.0000 0.0000 22080.1457 -27004.6329 312.0257 -49084.7786 -26825.7870 311.3744 97.6794 140.4013 311101.9181 5.2337 4.2419 PRESSURE: 45331000 -444.059 -41.6228 115.684 -41.6228 -342.289 339.607 115.684 339.607 -71.2343 GPRESSURE: 45331000 -514.075 -87.7836 -22.6036 39.2869 -85.3406 323.58 262.758 478.424 -148.593 PRESSAVG: 45331000 -30.5344 5.88262 27.0826 5.88262 11.2718 -25.5262 27.0826 -25.5262 -16.0652 GPRESSAVG: 45331000 -30.0541 5.83931 24.4258 4.25321 13.6637 -24.2609 27.108 -25.1926 -16.545 TIMING: 45331000 CPU: 37237.4, 0.00841828/step Wall: 37237.4, 0.00841828/step, 10.918 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45331000 1896.4723 10222.7806 6899.7311 95.8399 -67846.4288 -465.6999 0.0000 0.0000 22073.2247 -27124.0802 311.9279 -49197.3049 -26946.6289 309.9078 -285.8606 -249.3362 311725.3197 -11.7759 -10.9785 PRESSURE: 45331500 216.607 1.28941 -115.936 1.28941 -433.043 379.459 -115.936 379.459 -231.649 GPRESSURE: 45331500 273.26 -136.351 -95.3621 -160.763 -347.926 511.185 -97.2052 497.388 -278.172 PRESSAVG: 45331500 2.58241 23.0645 -47.6935 23.0645 -16.5191 35.0839 -47.6935 35.0839 14.8694 GPRESSAVG: 45331500 2.88182 23.3249 -46.4815 21.812 -16.3797 33.7989 -48.0358 35.8699 13.937 TIMING: 45331500 CPU: 37241.6, 0.00842603/step Wall: 37241.6, 0.00842603/step, 10.9269 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45331500 1845.9752 10363.6615 6850.1483 73.7896 -67586.9086 -805.7586 0.0000 0.0000 21894.4102 -27364.6824 309.4010 -49259.0927 -27184.8280 310.9740 -149.3617 -117.6124 311153.1096 0.3109 0.1463 LDB: ============= START OF LOAD BALANCING ============== 37243.8 LDB: ============== END OF LOAD BALANCING =============== 37243.8 LDB: =============== DONE WITH MIGRATION ================ 37243.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37244.2 LDB: Largest compute 2951 load 0.039687 is 13.4% of average load 0.297038 LDB: Average compute 0.010244 is 3.4% of average load 0.297038 LDB: TIME 37244.2 LOAD: AVG 0.297038 MAX 0.331757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37244.2 LOAD: AVG 0.297038 MAX 0.331757 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37244.2 LOAD: AVG 0.297038 MAX 0.313167 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37244.2 LDB: =============== DONE WITH MIGRATION ================ 37244.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45332000 559.683 -72.4748 -125.069 -72.4748 240.446 -161.624 -125.069 -161.624 40.3353 GPRESSURE: 45332000 609.452 -99.7734 -190.346 -55.9724 202.988 -178.614 -318.734 -102.812 75.4448 PRESSAVG: 45332000 -30.0771 49.7469 12.752 49.7469 67.4298 -1.46898 12.752 -1.46898 10.9147 GPRESSAVG: 45332000 -27.4858 46.2775 9.72288 50.6062 67.1492 -1.32856 12.6793 0.89209 9.41441 TIMING: 45332000 CPU: 37245.8, 0.00843291/step Wall: 37245.8, 0.00843291/step, 10.9347 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45332000 1821.3119 10353.2835 6858.8434 71.0439 -67872.5922 -408.9122 0.0000 0.0000 21743.8514 -27433.1703 307.2733 -49177.0216 -27258.3595 309.4420 280.1547 295.9618 310741.8337 16.0891 16.3593 PRESSURE: 45332500 -144.156 232.111 188.054 232.111 -251.768 -371.999 188.054 -371.999 105.091 GPRESSURE: 45332500 -35.6856 106.813 51.635 186.61 -283.551 -291.338 239.853 -275.855 71.7264 PRESSAVG: 45332500 -40.2733 0.113328 34.3986 0.113328 39.0642 27.2794 34.3986 27.2794 -4.22235 GPRESSAVG: 45332500 -38.9285 0.36113 36.1926 2.3289 37.8349 27.4304 33.3789 25.2204 -3.25039 TIMING: 45332500 CPU: 37250, 0.00840144/step Wall: 37250, 0.00840144/step, 10.8927 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45332500 1828.2075 10341.0473 6894.7764 89.5921 -67596.1582 -807.0039 0.0000 0.0000 21580.2303 -27669.3084 304.9611 -49249.5387 -27499.9460 308.2670 -96.9444 -82.5033 310671.4654 -1.8105 -1.4480 PRESSURE: 45333000 -94.9262 36.7427 172.852 36.7427 550.164 -60.4461 172.852 -60.4461 340.983 GPRESSURE: 45333000 -110.321 170.89 21.9641 -39.8628 557.57 -274.453 19.6436 -79.5726 399.337 PRESSAVG: 45333000 -58.5279 93.8391 43.9838 93.8391 109.956 85.0428 43.9838 85.0428 6.85915 GPRESSAVG: 45333000 -60.3065 93.8171 42.6814 92.7593 110.065 84.5938 46.941 85.3155 6.85179 TIMING: 45333000 CPU: 37254.2, 0.0083653/step Wall: 37254.2, 0.00836531/step, 10.8447 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45333000 1867.9613 10370.1947 6852.9267 70.4285 -67904.5503 -608.0673 0.0000 0.0000 22021.3702 -27329.7361 311.1951 -49351.1063 -27157.5552 309.4866 265.4070 282.1953 310877.0083 19.4291 18.8699 LDB: ============= START OF LOAD BALANCING ============== 37257.2 LDB: ============== END OF LOAD BALANCING =============== 37257.2 LDB: =============== DONE WITH MIGRATION ================ 37257.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37257.6 LDB: Largest compute 952 load 0.038579 is 13.0% of average load 0.296369 LDB: Average compute 0.010221 is 3.4% of average load 0.296369 LDB: TIME 37257.6 LOAD: AVG 0.296369 MAX 0.323391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37257.6 LOAD: AVG 0.296369 MAX 0.323391 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37257.6 LOAD: AVG 0.296369 MAX 0.312347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37257.6 LDB: =============== DONE WITH MIGRATION ================ 37257.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45333500 -40.6374 367.825 -167.149 367.825 339.13 208.171 -167.149 208.171 197.661 GPRESSURE: 45333500 -54.1785 279.862 -111.264 243.303 390.904 244.726 -129.096 177.944 177.782 PRESSAVG: 45333500 -53.9995 69.1062 47.1404 69.1062 84.2045 -5.86755 47.1404 -5.86755 -12.6371 GPRESSAVG: 45333500 -55.6136 68.069 45.3801 69.4225 84.1198 -4.7131 48.4319 -5.54964 -12.6594 TIMING: 45333500 CPU: 37258.4, 0.00838648/step Wall: 37258.4, 0.00838648/step, 10.871 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45333500 1882.5624 10461.0231 6912.0708 90.7019 -67981.7391 -600.5283 0.0000 0.0000 21815.8077 -27420.1015 308.2902 -49235.9092 -27242.7189 310.3836 165.3844 171.5024 310885.8624 5.8560 5.2823 PRESSURE: 45334000 98.5082 -68.5683 413.689 -68.5683 246.98 -450.543 413.689 -450.543 624.378 GPRESSURE: 45334000 199.315 155.707 553.181 -50.3473 287.37 -470.351 491.198 -276.932 457.549 PRESSAVG: 45334000 -23.4458 26.501 -32.7667 26.501 47.0287 13.0849 -32.7667 13.0849 5.52115 GPRESSAVG: 45334000 -24.0256 27.0373 -29.9711 25.7269 49.0966 12.6843 -32.8152 9.32777 6.28395 TIMING: 45334000 CPU: 37262.6, 0.00836353/step Wall: 37262.6, 0.00836353/step, 10.8401 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45334000 1874.4499 10220.5740 6848.0642 100.7194 -67957.0932 -492.3780 0.0000 0.0000 21925.9320 -27479.7318 309.8464 -49405.6637 -27305.1439 310.0040 323.2888 314.7445 311123.9765 9.7014 10.4516 PRESSURE: 45334500 -36.2004 -37.1935 191.242 -37.1935 -219.597 27.8986 191.242 27.8986 550.132 GPRESSURE: 45334500 61.483 -11.8971 210.03 -97.2384 -195.6 -147.582 135.261 -183.872 488.45 PRESSAVG: 45334500 10.7988 0.483235 45.6486 0.483235 39.802 -16.1841 45.6486 -16.1841 14.8102 GPRESSAVG: 45334500 12.0787 -0.384804 43.7128 1.84644 39.7941 -14.6887 43.5159 -18.63 13.7656 TIMING: 45334500 CPU: 37266.8, 0.00846022/step Wall: 37266.8, 0.00846022/step, 10.9642 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45334500 1876.9113 10294.3234 6826.1921 84.6006 -68035.4797 -599.9019 0.0000 0.0000 22003.9133 -27549.4409 310.9484 -49553.3542 -27381.3638 309.0598 98.1115 118.1109 309809.9943 21.8037 21.8795 LDB: ============= START OF LOAD BALANCING ============== 37270.7 LDB: ============== END OF LOAD BALANCING =============== 37270.7 LDB: =============== DONE WITH MIGRATION ================ 37270.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37271 LDB: Largest compute 1268 load 0.037398 is 12.6% of average load 0.296864 LDB: Average compute 0.010248 is 3.5% of average load 0.296864 LDB: TIME 37271 LOAD: AVG 0.296864 MAX 0.316511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37271.1 LOAD: AVG 0.296864 MAX 0.316511 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37271.1 LOAD: AVG 0.296864 MAX 0.312959 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37271.1 LDB: =============== DONE WITH MIGRATION ================ 37271.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45335000 WRITING COORDINATES TO RESTART FILE AT STEP 45335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45335000 -254.527 384.803 -92.6832 384.803 -326.416 -80.7044 -92.6832 -80.7044 -338.154 GPRESSURE: 45335000 -190.227 401.757 -138.102 354.637 -333.752 -180.436 14.1325 70.3576 -286.039 PRESSAVG: 45335000 35.365 -27.4625 34.5121 -27.4625 -14.3243 -14.0215 34.5121 -14.0215 22.3609 GPRESSAVG: 45335000 32.0389 -27.5628 35.452 -26.9647 -15.4285 -16.0167 32.1874 -10.7737 23.7405 TIMING: 45335000 CPU: 37271, 0.00845486/step Wall: 37271, 0.00845486/step, 10.9561 hours remaining, 3851.535156 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: 45335000 1801.8480 10216.0714 6858.3093 83.6857 -67428.2519 -853.3714 0.0000 0.0000 22030.8617 -27290.8472 311.3292 -49321.7089 -27115.7330 309.4832 -306.3655 -270.0060 311252.8471 14.4672 13.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45335000 PRESSURE: 45335500 214.379 188.325 -139.574 188.325 209.134 -177.31 -139.574 -177.31 -272.461 GPRESSURE: 45335500 72.3875 108.359 -169.984 205.04 380.592 -184.804 -171.512 -208.944 -167.881 PRESSAVG: 45335500 -10.7161 -8.74034 -1.48989 -8.74034 32.1458 101.13 -1.48989 101.13 -63.7007 GPRESSAVG: 45335500 -12.1587 -8.25839 -1.03871 -9.57759 33.5472 101.1 -3.36571 101.643 -63.3614 TIMING: 45335500 CPU: 37275.2, 0.00837179/step Wall: 37275.2, 0.00837179/step, 10.8473 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45335500 1808.9423 10273.6398 6883.4499 75.5195 -67448.7231 -787.9678 0.0000 0.0000 22063.5282 -27131.6112 311.7909 -49195.1394 -26951.4458 309.8890 50.3509 95.0328 310775.1257 -14.0903 -13.9909 PRESSURE: 45336000 413.468 -207.945 -216.799 -207.945 38.2495 406.186 -216.799 406.186 -45.9319 GPRESSURE: 45336000 331.578 -131.241 -361.375 -193.625 102.455 486.419 -181.34 479.608 -37.8318 PRESSAVG: 45336000 19.4426 13.1114 -2.00581 13.1114 33.9187 -29.3723 -2.00581 -29.3723 2.60393 GPRESSAVG: 45336000 18.6887 13.067 -3.61591 13.9085 32.0552 -28.1654 0.166369 -29.3087 2.70756 TIMING: 45336000 CPU: 37279.4, 0.00839489/step Wall: 37279.4, 0.00839489/step, 10.876 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45336000 1822.0639 10319.4856 6889.8143 78.7865 -67535.7847 -713.3267 0.0000 0.0000 22036.0118 -27102.9493 311.4020 -49138.9612 -26932.1122 310.1161 135.2620 132.0669 309841.9620 18.6551 17.8171 LDB: ============= START OF LOAD BALANCING ============== 37284.1 LDB: ============== END OF LOAD BALANCING =============== 37284.1 LDB: =============== DONE WITH MIGRATION ================ 37284.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37284.5 LDB: Largest compute 952 load 0.041177 is 13.9% of average load 0.295544 LDB: Average compute 0.010188 is 3.4% of average load 0.295544 LDB: TIME 37284.5 LOAD: AVG 0.295544 MAX 0.315497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37284.5 LOAD: AVG 0.295544 MAX 0.315497 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37284.5 LOAD: AVG 0.295544 MAX 0.31167 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37284.5 LDB: =============== DONE WITH MIGRATION ================ 37284.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45336500 -46.6283 90.3265 340.475 90.3265 -108.195 -56.3557 340.475 -56.3557 553.119 GPRESSURE: 45336500 109.551 13.942 328.659 183.075 -172.187 -211.89 322.986 -235.029 553.345 PRESSAVG: 45336500 -35.4992 -10.1703 -30.4822 -10.1703 24.7839 11.2839 -30.4822 11.2839 31.2318 GPRESSAVG: 45336500 -34.0898 -9.32504 -30.7585 -9.81792 25.2168 9.87827 -29.4274 11.8105 31.6896 TIMING: 45336500 CPU: 37283.6, 0.00833058/step Wall: 37283.6, 0.00833058/step, 10.7916 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45336500 1876.1767 10412.4173 6868.7411 92.8794 -67652.1900 -597.4975 0.0000 0.0000 22016.2902 -26983.1828 311.1233 -48999.4730 -26816.6358 310.6197 132.7653 163.5698 311302.2681 6.8389 7.6055 PRESSURE: 45337000 226.247 -72.3943 424.189 -72.3943 187.94 -175.769 424.189 -175.769 257.955 GPRESSURE: 45337000 120.749 292.925 367.142 -70.9322 207.791 -222.522 421.459 -209.158 411.932 PRESSAVG: 45337000 -74.0823 25.4961 12.8345 25.4961 71.7829 -54.6907 12.8345 -54.6907 24.1918 GPRESSAVG: 45337000 -74.5871 24.7453 12.045 25.5403 70.9313 -52.9481 14.265 -54.804 25.6876 TIMING: 45337000 CPU: 37287.7, 0.0083135/step Wall: 37287.7, 0.0083135/step, 10.7683 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45337000 1885.7483 10345.7011 6887.5270 75.9806 -67615.6332 -518.5890 0.0000 0.0000 21975.8973 -26963.3679 310.5525 -48939.2652 -26797.5761 311.3644 224.0471 246.8243 313003.8782 7.2975 7.3439 PRESSURE: 45337500 -446.184 -186.909 -130.115 -186.909 -10.4828 -137.521 -130.115 -137.521 171.005 GPRESSURE: 45337500 -404.398 -40.5949 -96.3394 -207.542 104.478 -121.524 -462.756 39.395 83.8362 PRESSAVG: 45337500 -71.6363 17.1334 -51.8883 17.1334 49.8705 -14.2333 -51.8883 -14.2333 18.6387 GPRESSAVG: 45337500 -70.4655 19.0169 -51.694 17.2159 50.0938 -13.9994 -53.243 -12.7471 17.5661 TIMING: 45337500 CPU: 37291.9, 0.00830513/step Wall: 37291.9, 0.00830513/step, 10.7563 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45337500 1905.6174 10347.0072 6871.4131 96.8142 -67617.7688 -524.3687 0.0000 0.0000 21885.8997 -27035.3860 309.2807 -48921.2857 -26871.3097 310.6184 -95.2208 -72.0280 312746.9017 -1.0424 -0.9352 LDB: ============= START OF LOAD BALANCING ============== 37297.4 LDB: ============== END OF LOAD BALANCING =============== 37297.4 LDB: =============== DONE WITH MIGRATION ================ 37297.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37297.8 LDB: Largest compute 2960 load 0.037947 is 12.8% of average load 0.296456 LDB: Average compute 0.010222 is 3.4% of average load 0.296456 LDB: TIME 37297.8 LOAD: AVG 0.296456 MAX 0.322592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37297.8 LOAD: AVG 0.296456 MAX 0.322592 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37297.8 LOAD: AVG 0.296456 MAX 0.312699 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37297.8 LDB: =============== DONE WITH MIGRATION ================ 37297.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45338000 -140.544 -153.741 85.4567 -153.741 205.742 298.247 85.4567 298.247 -566.151 GPRESSURE: 45338000 -135.795 -54.9238 10.0449 -82.7232 312.532 286.241 120.361 237.912 -624.144 PRESSAVG: 45338000 -34.101 15.592 -32.4707 15.592 14.4672 69.6719 -32.4707 69.6719 31.06 GPRESSAVG: 45338000 -35.3414 15.716 -31.9708 16.3064 17.0284 68.6174 -30.6959 71.8636 29.3681 TIMING: 45338000 CPU: 37296, 0.00835277/step Wall: 37296, 0.00835277/step, 10.8168 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45338000 1859.2899 10392.7504 6907.6671 71.0143 -67678.9856 -705.5536 0.0000 0.0000 21927.7956 -27226.0219 309.8728 -49153.8175 -27059.0391 310.6463 -166.9843 -149.1358 311202.6762 3.8087 3.6850 PRESSURE: 45338500 320.349 308.951 81.0533 308.951 143.962 6.43193 81.0533 6.43193 288.138 GPRESSURE: 45338500 309.014 271.12 9.30393 349.416 285.732 47.6587 145.079 -2.08337 213.081 PRESSAVG: 45338500 -99.2132 35.0077 -15.6287 35.0077 42.5848 4.19278 -15.6287 4.19278 -18.0986 GPRESSAVG: 45338500 -98.5015 35.7346 -15.2565 32.3442 41.725 4.27136 -17.1063 3.98501 -17.0851 TIMING: 45338500 CPU: 37300.2, 0.00831872/step Wall: 37300.2, 0.00831872/step, 10.7716 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45338500 1838.5546 10324.9577 6902.6852 79.4601 -67779.1709 -517.8278 0.0000 0.0000 21819.1537 -27332.1874 308.3375 -49151.3411 -27161.3391 309.4589 250.8167 269.2753 310747.1202 -24.9090 -24.6205 PRESSURE: 45339000 -110.606 3.97026 -369.883 3.97026 556.636 204.444 -369.883 204.444 282.988 GPRESSURE: 45339000 56.9983 107.124 -435.895 19.9972 531.311 395.408 -246.039 -19.7455 218.95 PRESSAVG: 45339000 -104.343 64.3338 -28.7044 64.3338 106.117 45.3026 -28.7044 45.3026 11.133 GPRESSAVG: 45339000 -103.704 62.7033 -29.47 64.8479 106.894 44.7142 -25.8384 44.1491 11.7784 TIMING: 45339000 CPU: 37304.4, 0.00841469/step Wall: 37304.4, 0.00841469/step, 10.8947 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45339000 1905.5284 10475.3586 6849.1399 83.0935 -67830.4604 -518.8488 0.0000 0.0000 22011.5767 -27024.6121 311.0567 -49036.1888 -26857.8387 310.4375 243.0062 269.0864 310011.6448 4.3022 4.9893 PRESSURE: 45339500 15.435 68.7834 260.346 68.7834 786.114 -323.502 260.346 -323.502 478.397 GPRESSURE: 45339500 114.68 23.6292 178.916 175.738 900.807 -344.229 37.6646 -261.266 402.172 PRESSAVG: 45339500 -42.3014 54.2185 -20.4278 54.2185 88.5798 36.9842 -20.4278 36.9842 2.87128 GPRESSAVG: 45339500 -42.2665 56 -20.4238 55.0758 85.9818 39.1898 -22.2093 37.6269 4.66516 TIMING: 45339500 CPU: 37308.6, 0.00841632/step Wall: 37308.6, 0.00841632/step, 10.8956 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45339500 1836.3669 10441.2460 6890.3155 84.7028 -67948.8081 -403.5979 0.0000 0.0000 22041.9735 -27057.8014 311.4863 -49099.7748 -26888.0482 312.1836 426.6486 472.5530 310023.3982 16.3832 16.1268 LDB: ============= START OF LOAD BALANCING ============== 37310.9 LDB: ============== END OF LOAD BALANCING =============== 37310.9 LDB: =============== DONE WITH MIGRATION ================ 37310.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37311.2 LDB: Largest compute 952 load 0.039650 is 13.4% of average load 0.296881 LDB: Average compute 0.010220 is 3.4% of average load 0.296881 LDB: TIME 37311.2 LOAD: AVG 0.296881 MAX 0.320346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37311.2 LOAD: AVG 0.296881 MAX 0.320346 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37311.2 LOAD: AVG 0.296881 MAX 0.313152 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37311.2 LDB: =============== DONE WITH MIGRATION ================ 37311.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45340000 WRITING COORDINATES TO RESTART FILE AT STEP 45340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45340000 -226.19 134.225 56.5987 134.225 156.758 91.0444 56.5987 91.0444 319.424 GPRESSURE: 45340000 -263.79 77.7093 119.283 178.24 254.699 15.5565 105.305 68.7276 329.618 PRESSAVG: 45340000 -39.3114 -20.6179 -55.5831 -20.6179 29.392 6.0373 -55.5831 6.0373 -34.7096 GPRESSAVG: 45340000 -40.4752 -21.2804 -56.7276 -22.1417 28.6926 6.30057 -52.3603 4.675 -35.6871 TIMING: 45340000 CPU: 37312.8, 0.00839544/step Wall: 37312.8, 0.00839543/step, 10.8674 hours remaining, 3851.535156 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: 45340000 1863.2458 10251.0363 6841.7453 86.2820 -67567.0295 -551.4860 0.0000 0.0000 21872.8532 -27203.3529 309.0963 -49076.2061 -27033.1080 311.1771 83.3307 106.8420 311259.5256 -14.8763 -15.8232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45340000 PRESSURE: 45340500 553.925 -17.5878 -66.4039 -17.5878 371.28 8.73818 -66.4039 8.73818 431.767 GPRESSURE: 45340500 603.76 69.0105 171.164 50.8188 335.472 21.965 29.0017 -11.5181 463.316 PRESSAVG: 45340500 -9.06102 40.6398 -16.736 40.6398 44.2669 -14.7592 -16.736 -14.7592 14.2367 GPRESSAVG: 45340500 -7.34081 40.0489 -14.8057 42.7979 42.6588 -14.2755 -17.4492 -13.4778 14.4971 TIMING: 45340500 CPU: 37317, 0.00835398/step Wall: 37317, 0.00835399/step, 10.8126 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45340500 1847.5815 10409.8754 6866.0026 82.5549 -67584.0786 -729.9599 0.0000 0.0000 21805.2315 -27302.7926 308.1407 -49108.0241 -27141.6130 310.1568 452.3239 467.5160 310607.7855 16.4808 16.6050 PRESSURE: 45341000 -803.37 448.563 -193.944 448.563 -439.555 256.89 -193.944 256.89 -135.544 GPRESSURE: 45341000 -613.409 284.338 -310.875 228.224 -478.18 266.571 -349.04 208.804 -221.904 PRESSAVG: 45341000 32.2141 78.195 7.4265 78.195 8.38741 -31.0598 7.4265 -31.0598 24.7609 GPRESSAVG: 45341000 33.6637 77.2898 4.4249 77.4149 8.2489 -30.0995 6.24801 -31.3922 24.3885 TIMING: 45341000 CPU: 37321.2, 0.00833689/step Wall: 37321.2, 0.00833689/step, 10.7893 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45341000 1915.2895 10366.3619 6877.0057 80.7194 -67853.7543 -661.5069 0.0000 0.0000 21937.7043 -27338.1803 310.0128 -49275.8846 -27170.9193 310.5964 -459.4897 -437.8312 311474.8158 21.7875 22.1004 LDB: ============= START OF LOAD BALANCING ============== 37324.2 LDB: ============== END OF LOAD BALANCING =============== 37324.2 LDB: =============== DONE WITH MIGRATION ================ 37324.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37324.6 LDB: Largest compute 2951 load 0.039398 is 13.3% of average load 0.296424 LDB: Average compute 0.010203 is 3.4% of average load 0.296424 LDB: TIME 37324.6 LOAD: AVG 0.296424 MAX 0.319958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37324.6 LOAD: AVG 0.296424 MAX 0.319958 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37324.6 LOAD: AVG 0.296424 MAX 0.312099 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37324.6 LDB: =============== DONE WITH MIGRATION ================ 37324.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45341500 -213.422 52.0884 160.058 52.0884 363.783 -266.688 160.058 -266.688 601.193 GPRESSURE: 45341500 68.8119 109.481 153.463 242.919 301.376 -441.962 5.78554 -96.091 456.041 PRESSAVG: 45341500 0.760333 80.4098 -55.7684 80.4098 57.1905 -26.6289 -55.7684 -26.6289 3.9103 GPRESSAVG: 45341500 -0.779911 78.7769 -55.4421 81.6465 57.8639 -27.4412 -55.271 -26.6533 5.8184 TIMING: 45341500 CPU: 37325.3, 0.0083454/step Wall: 37325.3, 0.0083454/step, 10.7992 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45341500 1929.2690 10415.0550 6864.5825 79.9975 -68020.9644 -515.6895 0.0000 0.0000 21966.9504 -27280.7994 310.4261 -49247.7499 -27107.7440 310.0190 250.5180 275.4095 311028.1538 20.6204 20.9675 PRESSURE: 45342000 -582.836 86.791 -37.2468 86.791 -530.582 661.228 -37.2468 661.228 -401.879 GPRESSURE: 45342000 -286.615 -22.7529 -191.092 98.117 -529.73 673.142 122.152 341.096 -556.553 PRESSAVG: 45342000 -59.6429 34.2328 0.851088 34.2328 2.99919 4.12281 0.851088 4.12281 -5.04107 GPRESSAVG: 45342000 -60.4015 34.1328 2.92991 32.6513 2.96406 4.9177 0.609291 3.18661 -4.90757 TIMING: 45342000 CPU: 37329.5, 0.00832624/step Wall: 37329.5, 0.00832624/step, 10.7732 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45342000 1901.5844 10392.7859 6895.8078 85.7622 -67785.7304 -748.5257 0.0000 0.0000 21703.5696 -27554.7463 306.7041 -49258.3159 -27389.6919 310.7171 -505.0990 -457.6324 310960.4645 -20.5616 -20.7817 PRESSURE: 45342500 -126.953 381.92 -211.853 381.92 390.777 -206.835 -211.853 -206.835 -728.698 GPRESSURE: 45342500 -34.9008 383.687 -14.4326 474.5 266.775 -149.634 -42.0612 -203.489 -546.544 PRESSAVG: 45342500 -69.0538 46.2507 19.7922 46.2507 -0.351314 27.1543 19.7922 27.1543 3.56433 GPRESSAVG: 45342500 -71.2429 45.7844 20.5221 47.3042 -0.408341 27.7921 19.231 29.9325 1.75831 TIMING: 45342500 CPU: 37333.7, 0.00836758/step Wall: 37333.7, 0.00836758/step, 10.8256 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45342500 1871.5643 10376.6165 6882.1110 77.9112 -67913.0040 -615.1470 0.0000 0.0000 21923.9556 -27395.9925 309.8185 -49319.9480 -27230.1865 309.3131 -154.9581 -104.8898 309811.8534 -21.9469 -23.2976 LDB: ============= START OF LOAD BALANCING ============== 37337.6 LDB: ============== END OF LOAD BALANCING =============== 37337.6 LDB: =============== DONE WITH MIGRATION ================ 37337.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37337.9 LDB: Largest compute 952 load 0.040939 is 13.7% of average load 0.298602 LDB: Average compute 0.010291 is 3.4% of average load 0.298602 LDB: TIME 37337.9 LOAD: AVG 0.298602 MAX 0.329845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37337.9 LOAD: AVG 0.298602 MAX 0.329845 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37337.9 LOAD: AVG 0.298602 MAX 0.313787 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37337.9 LDB: =============== DONE WITH MIGRATION ================ 37337.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45343000 -472.659 69.3395 -294.96 69.3395 -411.141 410.848 -294.96 410.848 -427.139 GPRESSURE: 45343000 -494.136 76.922 -234.203 182.832 -244.957 198.667 -419.222 366.491 -483.87 PRESSAVG: 45343000 -1.50785 42.8785 -24.722 42.8785 41.7376 14.4565 -24.722 14.4565 -26.1527 GPRESSAVG: 45343000 -0.968174 43.9982 -25.655 42.4664 41.8383 13.6144 -23.8627 15.5823 -24.9136 TIMING: 45343000 CPU: 37337.9, 0.00839081/step Wall: 37337.9, 0.00839081/step, 10.8544 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45343000 1869.7260 10379.5219 6913.4533 80.0657 -67848.5053 -802.7935 0.0000 0.0000 22134.8799 -27273.6519 312.7992 -49408.5318 -27106.7412 310.5262 -436.9795 -407.6542 309610.5453 4.6924 5.3189 PRESSURE: 45343500 -251.643 19.0104 -102.847 19.0104 -400.11 7.53892 -102.847 7.53892 -699.868 GPRESSURE: 45343500 -266.302 198.961 -251.885 57.6008 -312.761 61.6507 -196.301 -230.802 -679.396 PRESSAVG: 45343500 -77.5995 74.0636 8.16434 74.0636 52.539 -32.5284 8.16434 -32.5284 -34.0532 GPRESSAVG: 45343500 -77.1619 73.3975 8.10963 73.1976 51.3246 -32.8642 5.99091 -33.2138 -35.2238 TIMING: 45343500 CPU: 37342, 0.00833543/step Wall: 37342, 0.00833543/step, 10.7816 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45343500 1885.5564 10403.9239 6816.8612 86.7409 -67609.6621 -857.6510 0.0000 0.0000 22038.3050 -27235.9259 311.4344 -49274.2309 -27071.1225 311.1133 -450.5406 -419.4863 311304.2180 -19.7046 -20.3537 PRESSURE: 45344000 -410.726 -160.568 178.678 -160.568 1069.72 -160.412 178.678 -160.412 986.965 GPRESSURE: 45344000 -209.636 -121.952 52.2835 -111.125 903.736 -50.467 351.762 -278.622 966.646 PRESSAVG: 45344000 3.89962 87.1427 77.1051 87.1427 15.837 26.6081 77.1051 26.6081 40.5974 GPRESSAVG: 45344000 3.86407 89.5447 77.8268 85.4196 16.6602 27.1757 77.4973 28.7737 41.3911 TIMING: 45344000 CPU: 37346.2, 0.00836924/step Wall: 37346.2, 0.00836924/step, 10.8242 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45344000 1835.1988 10372.7103 6842.2210 97.7026 -68221.5795 -410.6842 0.0000 0.0000 22008.9411 -27475.4899 311.0195 -49484.4310 -27298.3198 310.2985 548.6540 553.5821 309380.5267 20.1114 20.6384 LDB: ============= START OF LOAD BALANCING ============== 37351 LDB: ============== END OF LOAD BALANCING =============== 37351 LDB: =============== DONE WITH MIGRATION ================ 37351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37351.3 LDB: Largest compute 132 load 0.040140 is 13.5% of average load 0.297438 LDB: Average compute 0.010251 is 3.4% of average load 0.297438 LDB: TIME 37351.3 LOAD: AVG 0.297438 MAX 0.324213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37351.3 LOAD: AVG 0.297438 MAX 0.324213 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37351.3 LOAD: AVG 0.297438 MAX 0.313391 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37351.3 LDB: =============== DONE WITH MIGRATION ================ 37351.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45344500 -140.49 -99.4969 6.63645 -99.4969 -125.761 -254.217 6.63645 -254.217 577.413 GPRESSURE: 45344500 -54.8882 -111.996 -51.95 -74.5065 -149.102 -104.137 -114.302 -197.086 551.43 PRESSAVG: 45344500 -26.2016 1.61596 14.3161 1.61596 0.26792 21.5982 14.3161 21.5982 24.36 GPRESSAVG: 45344500 -28.15 2.88406 15.7452 0.12003 2.74605 22.0718 14.7979 19.6896 23.5749 TIMING: 45344500 CPU: 37350.4, 0.00835908/step Wall: 37350.4, 0.00835908/step, 10.8099 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45344500 1880.0705 10459.3448 6869.6735 91.6291 -67885.1554 -690.0954 0.0000 0.0000 21842.5391 -27431.9937 308.6679 -49274.5328 -27257.5334 309.7893 103.7209 115.8133 309778.8283 -0.5246 -0.6097 PRESSURE: 45345000 100.607 370.172 36.3127 370.172 751.333 16.1058 36.3127 16.1058 186.402 GPRESSURE: 45345000 176.751 122.362 40.2124 331.774 785.451 -10.2325 103.913 65.6963 169.09 PRESSAVG: 45345000 -83.929 37.7807 1.84188 37.7807 79.2346 6.03558 1.84188 6.03558 -28.9901 GPRESSAVG: 45345000 -83.5389 35.3801 -0.94897 37.1198 78.413 6.10223 1.32698 6.75982 -29.3172 TIMING: 45345000 CPU: 37354.6, 0.00839498/step Wall: 37354.6, 0.00839498/step, 10.8552 hours remaining, 3851.535156 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: 45345000 1873.2046 10358.7948 6840.5726 93.9242 -68083.9601 -544.4121 0.0000 0.0000 22090.2403 -27371.6358 312.1683 -49461.8761 -27203.5007 310.8376 346.1140 377.0974 309814.5991 -11.2282 -11.4810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45345000 WRITING COORDINATES TO DCD FILE AT STEP 45345000 WRITING COORDINATES TO RESTART FILE AT STEP 45345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45345500 13.7457 -154.159 188.394 -154.159 -348.653 -335.722 188.394 -335.722 -45.0152 GPRESSURE: 45345500 -43.186 -247.021 260.677 -271.964 -269.698 -283.755 62.9951 -481.352 64.5945 PRESSAVG: 45345500 -173.926 51.0252 1.42248 51.0252 113.664 -24.8362 1.42248 -24.8362 -11.87 GPRESSAVG: 45345500 -173.701 50.726 -0.588427 49.5829 115.459 -23.248 2.45513 -22.9447 -10.4631 TIMING: 45345500 CPU: 37358.8, 0.00841413/step Wall: 37358.8, 0.00841413/step, 10.8788 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45345500 1856.6818 10371.9392 6903.7414 83.2236 -67632.3757 -745.9728 0.0000 0.0000 22104.9316 -27057.8308 312.3760 -49162.7624 -26882.0475 310.8511 -126.6410 -82.7632 311084.2039 -24.0438 -22.9015 LDB: ============= START OF LOAD BALANCING ============== 37364.4 LDB: ============== END OF LOAD BALANCING =============== 37364.4 LDB: =============== DONE WITH MIGRATION ================ 37364.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37364.8 LDB: Largest compute 144 load 0.038193 is 12.9% of average load 0.295784 LDB: Average compute 0.010167 is 3.4% of average load 0.295784 LDB: TIME 37364.8 LOAD: AVG 0.295784 MAX 0.320923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37364.8 LOAD: AVG 0.295784 MAX 0.320923 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37364.8 LOAD: AVG 0.295784 MAX 0.311902 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37364.8 LDB: =============== DONE WITH MIGRATION ================ 37364.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45346000 -408.656 -492.626 1.72155 -492.626 -368.262 134.962 1.72155 134.962 -406.291 GPRESSURE: 45346000 -373.949 -579.454 41.2729 -453.165 -364.44 76.6926 -46.3614 61.6037 -355.958 PRESSAVG: 45346000 -74.0711 45.1531 21.9873 45.1531 120.277 -26.8408 21.9873 -26.8408 -21.2532 GPRESSAVG: 45346000 -74.5968 44.0032 21.8879 46.8156 118.973 -29.2088 24.6539 -27.2608 -22.7253 TIMING: 45346000 CPU: 37363, 0.00842809/step Wall: 37363, 0.00842809/step, 10.8957 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45346000 1902.9346 10414.1409 6882.6661 90.2822 -67709.4626 -690.6665 0.0000 0.0000 21973.0241 -27137.0812 310.5119 -49110.1053 -26965.4540 311.0308 -394.4032 -364.7825 313834.6916 8.3176 7.2170 PRESSURE: 45346500 -262.311 -60.1012 142.468 -60.1012 847.939 -373.426 142.468 -373.426 -39.6915 GPRESSURE: 45346500 -105.051 -108.48 206.908 -71.229 890.185 -144.129 140.953 -222.088 -216.346 PRESSAVG: 45346500 -77.7558 1.80366 -2.65001 1.80366 73.8543 39.6073 -2.65001 39.6073 -4.25754 GPRESSAVG: 45346500 -76.3297 2.10603 -2.45153 2.51867 74.0425 41.2617 -3.30993 40.5048 -2.88459 TIMING: 45346500 CPU: 37367.2, 0.00842503/step Wall: 37367.2, 0.00842503/step, 10.8905 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45346500 1877.6957 10273.7111 6914.1635 88.3304 -67853.7968 -582.9714 0.0000 0.0000 22123.3684 -27159.4990 312.6365 -49282.8675 -26979.0739 310.5440 181.9789 189.5959 311038.6364 -2.7197 -1.7239 PRESSURE: 45347000 -625.727 41.0672 64.1156 41.0672 125.947 63.8554 64.1156 63.8554 -676.359 GPRESSURE: 45347000 -488.672 227.203 115.43 -25.996 56.1287 -72.0872 196.095 226.89 -677.989 PRESSAVG: 45347000 -29.0266 26.1395 46.5092 26.1395 121.014 58.312 46.5092 58.312 2.50167 GPRESSAVG: 45347000 -29.1392 24.2529 45.6468 26.9476 121.214 56.9611 46.5078 60.0751 1.52759 TIMING: 45347000 CPU: 37371.5, 0.00845747/step Wall: 37371.5, 0.00845747/step, 10.9313 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45347000 1862.8907 10476.0170 6890.1756 84.0523 -67705.0621 -855.9434 0.0000 0.0000 21913.4313 -27334.4387 309.6698 -49247.8699 -27164.3298 311.0727 -392.0463 -370.1773 312240.5663 31.4962 31.2008 PRESSURE: 45347500 -198.184 -108.349 43.2352 -108.349 30.8385 239.076 43.2352 239.076 -528.102 GPRESSURE: 45347500 -12.4281 -151.026 159.344 20.4349 -62.6799 285.939 -181.913 106.08 -536.72 PRESSAVG: 45347500 -128.803 53.0723 -4.09432 53.0723 107.086 -35.3901 -4.09432 -35.3901 0.862781 GPRESSAVG: 45347500 -129.944 51.5925 -4.77069 53.4325 106.446 -35.951 -4.44964 -39.0851 1.26931 TIMING: 45347500 CPU: 37375.6, 0.0083467/step Wall: 37375.6, 0.0083467/step, 10.787 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45347500 1918.0101 10479.9865 6899.2947 84.6278 -67770.3184 -577.2233 0.0000 0.0000 21961.4398 -27004.1828 310.3482 -48965.6226 -26836.5874 310.7895 -231.8159 -203.9427 311476.0583 -6.9513 -7.4095 LDB: ============= START OF LOAD BALANCING ============== 37377.9 LDB: ============== END OF LOAD BALANCING =============== 37377.9 LDB: =============== DONE WITH MIGRATION ================ 37377.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37378.2 LDB: Largest compute 952 load 0.041866 is 14.1% of average load 0.296816 LDB: Average compute 0.010225 is 3.4% of average load 0.296816 LDB: TIME 37378.2 LOAD: AVG 0.296816 MAX 0.315555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37378.2 LOAD: AVG 0.296816 MAX 0.315555 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37378.2 LOAD: AVG 0.296816 MAX 0.312488 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37378.2 LDB: =============== DONE WITH MIGRATION ================ 37378.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45348000 -139.333 434.381 552.212 434.381 -272.41 66.7605 552.212 66.7605 617.395 GPRESSURE: 45348000 -248.593 308.256 464.657 325.59 -133.622 119.628 382.78 -43.8575 648.881 PRESSAVG: 45348000 -58.6252 130.204 -38.4989 130.204 103.998 10.0448 -38.4989 10.0448 20.161 GPRESSAVG: 45348000 -58.6477 130.2 -38.1163 131.045 105.679 9.28492 -40.2585 10.8783 19.4157 TIMING: 45348000 CPU: 37379.8, 0.00837842/step Wall: 37379.8, 0.00837842/step, 10.8268 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45348000 1902.9657 10378.5628 6821.8486 76.2954 -67940.6108 -584.2054 0.0000 0.0000 22100.8100 -27244.3337 312.3177 -49345.1437 -27073.5659 312.4314 68.5506 88.8886 310249.5107 21.8446 22.1489 PRESSURE: 45348500 60.3784 -49.5201 128.123 -49.5201 183.003 240.115 128.123 240.115 1.09036 GPRESSURE: 45348500 120.165 -107.603 286.633 -0.473361 225.885 255.147 104.191 -3.11688 -111.874 PRESSAVG: 45348500 -67.3947 11.4907 8.56055 11.4907 86.1581 2.44587 8.56055 2.44587 10.0437 GPRESSAVG: 45348500 -65.0824 12.0513 6.92018 10.82 86.6475 3.61593 12.456 1.78562 9.40157 TIMING: 45348500 CPU: 37384, 0.00838014/step Wall: 37384, 0.00838014/step, 10.8278 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45348500 1858.8875 10465.4910 6872.2170 90.9998 -67721.8832 -651.7199 0.0000 0.0000 22131.0525 -26954.9553 312.7451 -49086.0078 -26780.3851 310.9794 81.4907 78.0588 310975.0830 9.6024 10.3222 PRESSURE: 45349000 33.6513 -211.612 -115.05 -211.612 -36.3312 441.574 -115.05 441.574 413.841 GPRESSURE: 45349000 -19.4567 -150.872 -72.27 -95.3365 29.9743 300.724 -37.3788 310.601 431.641 PRESSAVG: 45349000 -76.0433 -5.85104 12.151 -5.85104 108.806 15.9497 12.151 15.9497 16.1137 GPRESSAVG: 45349000 -76.2795 -6.50414 11.3838 -5.64976 108.158 16.9515 10.1394 17.0057 16.9899 TIMING: 45349000 CPU: 37388.2, 0.00838103/step Wall: 37388.2, 0.00838103/step, 10.8278 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45349000 1876.3089 10244.0734 6940.8952 79.5451 -67586.3943 -774.5064 0.0000 0.0000 21881.8164 -27338.2617 309.2230 -49220.0781 -27164.4375 311.2268 137.0538 147.3862 310750.1676 16.2920 16.2895 LDB: ============= START OF LOAD BALANCING ============== 37391.3 LDB: ============== END OF LOAD BALANCING =============== 37391.3 LDB: =============== DONE WITH MIGRATION ================ 37391.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37391.6 LDB: Largest compute 144 load 0.041068 is 13.8% of average load 0.296797 LDB: Average compute 0.010196 is 3.4% of average load 0.296797 LDB: TIME 37391.6 LOAD: AVG 0.296797 MAX 0.318876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37391.6 LOAD: AVG 0.296797 MAX 0.318876 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37391.6 LOAD: AVG 0.296797 MAX 0.312247 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37391.6 LDB: =============== DONE WITH MIGRATION ================ 37391.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45349500 4.24869 -158.032 68.0096 -158.032 104.646 249.328 68.0096 249.328 -306.573 GPRESSURE: 45349500 36.9285 -215.035 -18.2422 -153.321 86.2422 86.2439 36.5206 131.518 -275.827 PRESSAVG: 45349500 -51.7854 63.6827 -0.504719 63.6827 45.1199 29.3567 -0.504719 29.3567 -26.5071 GPRESSAVG: 45349500 -49.5396 65.7947 -1.52807 63.1853 46.9757 29.2835 -1.15065 29.0867 -27.3495 TIMING: 45349500 CPU: 37392.4, 0.00840061/step Wall: 37392.4, 0.00840061/step, 10.852 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45349500 1903.5906 10359.7111 6855.1676 86.8524 -67891.8430 -595.4575 0.0000 0.0000 22024.8785 -27257.1002 311.2447 -49281.9787 -27083.1549 309.9095 -65.8927 -50.8853 311001.3755 -11.0576 -9.9711 PRESSURE: 45350000 -257.612 60.0929 -80.4159 60.0929 -287.581 156.223 -80.4159 156.223 -87.4167 GPRESSURE: 45350000 -258.162 162.63 -78.9107 -68.2286 -271.162 152.595 -73.7192 221.913 -74.3684 PRESSAVG: 45350000 -6.92787 89.0658 -3.61466 89.0658 11.6538 -21.6722 -3.61466 -21.6722 -5.06635 GPRESSAVG: 45350000 -7.47253 90.8898 -3.59941 88.2742 12.052 -21.4185 -4.82084 -21.6872 -4.6047 TIMING: 45350000 CPU: 37396.6, 0.0084164/step Wall: 37396.6, 0.0084164/step, 10.8712 hours remaining, 3851.535156 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: 45350000 1798.5061 10292.7374 6812.8077 91.6126 -67519.9121 -885.7260 0.0000 0.0000 22045.4411 -27364.5332 311.5353 -49409.9743 -27192.4273 309.9750 -210.8696 -201.2307 310917.2141 -0.1135 -0.0084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45350000 WRITING COORDINATES TO DCD FILE AT STEP 45350000 WRITING COORDINATES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45350500 -196.684 372.228 -5.83997 372.228 -131.591 22.9132 -5.83997 22.9132 -327.62 GPRESSURE: 45350500 -41.4991 371.641 -13.3911 262.55 -292.909 34.3006 -19.5529 94.3795 -287.4 PRESSAVG: 45350500 -80.4562 32.9802 -21.6505 32.9802 118.345 60.6375 -21.6505 60.6375 0.212291 GPRESSAVG: 45350500 -80.521 33.8068 -21.9011 30.3204 118.875 60.1635 -22.3862 59.8676 0.155131 TIMING: 45350500 CPU: 37400.8, 0.0084341/step Wall: 37400.8, 0.0084341/step, 10.8929 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45350500 1873.8114 10333.1247 6797.1624 91.0070 -67616.5946 -704.9899 0.0000 0.0000 21791.0591 -27435.4197 307.9405 -49226.4789 -27269.3599 310.1173 -218.6317 -207.2693 310776.3445 12.7003 12.8364 LDB: ============= START OF LOAD BALANCING ============== 37404.8 LDB: ============== END OF LOAD BALANCING =============== 37404.8 LDB: =============== DONE WITH MIGRATION ================ 37404.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37405.1 LDB: Largest compute 952 load 0.040570 is 13.6% of average load 0.298469 LDB: Average compute 0.010244 is 3.4% of average load 0.298469 LDB: TIME 37405.1 LOAD: AVG 0.298469 MAX 0.324631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37405.1 LOAD: AVG 0.298469 MAX 0.324631 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37405.1 LOAD: AVG 0.298469 MAX 0.314819 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37405.1 LDB: =============== DONE WITH MIGRATION ================ 37405.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45351000 101.655 -212.162 127.767 -212.162 -50.8285 -95.8438 127.767 -95.8438 -331.675 GPRESSURE: 45351000 191.296 -243.352 120.567 -11.7427 -57.7951 37.8088 -101.448 86.5107 -328.289 PRESSAVG: 45351000 -33.756 48.8765 -2.68942 48.8765 19.8971 6.90137 -2.68942 6.90137 13.3447 GPRESSAVG: 45351000 -34.6335 50.5797 -1.71928 49.3255 18.9241 8.61633 -2.60041 9.34942 13.7139 TIMING: 45351000 CPU: 37405.1, 0.00843801/step Wall: 37405.1, 0.00843801/step, 10.8968 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45351000 1838.3245 10249.6376 6866.0836 87.1101 -67805.3971 -698.2346 0.0000 0.0000 21758.7360 -27703.7398 307.4837 -49462.4758 -27533.1543 308.4638 -93.6164 -64.9292 309800.6332 -0.1714 -0.6651 PRESSURE: 45351500 -575.516 227.703 59.3106 227.703 -325.382 -355.919 59.3106 -355.919 -194.42 GPRESSURE: 45351500 -543.862 83.8813 72.3331 109.965 -247.355 -629.936 19.5356 -291.458 -284.178 PRESSAVG: 45351500 -20.7344 61.7133 35.9324 61.7133 51.7879 76.5548 35.9324 76.5548 26.2452 GPRESSAVG: 45351500 -19.8941 61.3312 35.8516 62.3908 52.6754 77.2593 35.8026 77.4075 24.0234 TIMING: 45351500 CPU: 37409.3, 0.00841896/step Wall: 37409.3, 0.00841896/step, 10.871 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45351500 1831.6910 10267.3884 6850.2266 77.1897 -67728.6464 -799.3131 0.0000 0.0000 21967.2786 -27534.1852 310.4307 -49501.4638 -27362.9082 308.7544 -365.1062 -358.4651 311162.3983 19.0996 18.9349 PRESSURE: 45352000 -439.135 -14.243 325.38 -14.243 114.928 128.932 325.38 128.932 29.2911 GPRESSURE: 45352000 -357.925 76.2171 276.291 -133.559 94.1144 255.376 378.494 103.096 35.9836 PRESSAVG: 45352000 0.774541 57.5485 62.4481 57.5485 -21.5493 -33.2788 62.4481 -33.2788 -4.50112 GPRESSAVG: 45352000 -0.183556 56.8792 61.1912 58.2887 -21.1501 -35.2753 61.5701 -32.6958 -3.70835 TIMING: 45352000 CPU: 37413.5, 0.00842917/step Wall: 37413.5, 0.00842917/step, 10.883 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45352000 1878.3782 10268.8155 6884.3527 86.1279 -67729.6643 -642.9951 0.0000 0.0000 21871.9686 -27383.0165 309.0838 -49254.9851 -27214.8387 309.3648 -98.3053 -75.9423 310129.6912 -8.4253 -8.3473 LDB: ============= START OF LOAD BALANCING ============== 37418.3 LDB: ============== END OF LOAD BALANCING =============== 37418.3 LDB: =============== DONE WITH MIGRATION ================ 37418.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37418.6 LDB: Largest compute 952 load 0.038916 is 13.1% of average load 0.297740 LDB: Average compute 0.010262 is 3.4% of average load 0.297740 LDB: TIME 37418.6 LOAD: AVG 0.29774 MAX 0.322059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37418.6 LOAD: AVG 0.29774 MAX 0.322059 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37418.6 LOAD: AVG 0.29774 MAX 0.313905 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37418.6 LDB: =============== DONE WITH MIGRATION ================ 37418.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45352500 260.583 -82.0045 219.066 -82.0045 -124.341 176.923 219.066 176.923 534.592 GPRESSURE: 45352500 403.504 -88.9681 366.597 -32.0267 -168.69 234.929 162.78 46.8001 510.014 PRESSAVG: 45352500 0.740048 56.4465 -2.6533 56.4465 78.1979 -1.1466 -2.6533 -1.1466 16.6519 GPRESSAVG: 45352500 1.2563 53.9607 -1.10786 56.9907 79.7124 -2.29383 -2.01668 -1.2791 15.9143 TIMING: 45352500 CPU: 37417.7, 0.00850497/step Wall: 37417.7, 0.00850497/step, 10.9797 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45352500 1826.9488 10290.8402 6812.1776 93.4982 -67805.7917 -561.5812 0.0000 0.0000 21957.3956 -27386.5126 310.2910 -49343.9082 -27218.4088 309.2370 223.6115 248.2761 311630.0088 31.8633 32.2943 PRESSURE: 45353000 54.6257 3.74015 9.28043 3.74015 28.8204 392.345 9.28043 392.345 76.0914 GPRESSURE: 45353000 117.218 -115.758 128.063 82.6283 115.309 414.864 66.0808 499.756 11.8383 PRESSAVG: 45353000 -16.9431 22.9587 9.03048 22.9587 -4.57864 -1.37265 9.03048 -1.37265 8.56859 GPRESSAVG: 45353000 -18.1751 23.3745 9.47361 24.9843 -4.93875 -2.52722 8.39371 0.532984 9.48677 TIMING: 45353000 CPU: 37421.9, 0.00836904/step Wall: 37421.9, 0.00836904/step, 10.803 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45353000 1903.0556 10332.3793 6829.5169 86.5719 -67759.4901 -684.1490 0.0000 0.0000 21891.7394 -27400.3760 309.3632 -49292.1155 -27228.9201 309.9572 53.1792 81.4549 310782.7069 -4.3177 -4.5424 PRESSURE: 45353500 1.08027 -39.3022 291.62 -39.3022 -8.07579 -14.6106 291.62 -14.6106 -335.668 GPRESSURE: 45353500 43.9188 -123.343 216.614 22.3402 -86.2735 57.245 129.73 -15.4847 -290.6 PRESSAVG: 45353500 12.7973 67.2021 -11.7261 67.2021 -45.9749 62.7468 -11.7261 62.7468 -6.51491 GPRESSAVG: 45353500 14.563 66.9158 -11.8541 66.8167 -46.3562 63.9832 -12.42 60.4553 -5.84481 TIMING: 45353500 CPU: 37426.1, 0.00840301/step Wall: 37426.1, 0.00840301/step, 10.8457 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45353500 1865.9187 10233.5719 6808.1893 78.2703 -67839.8669 -657.8256 0.0000 0.0000 21954.9435 -27556.7987 310.2564 -49511.7422 -27382.6033 308.8326 -114.2212 -110.9849 309929.1635 -13.2308 -12.5460 LDB: ============= START OF LOAD BALANCING ============== 37431.7 LDB: ============== END OF LOAD BALANCING =============== 37431.7 LDB: =============== DONE WITH MIGRATION ================ 37431.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37432.1 LDB: Largest compute 138 load 0.039525 is 13.3% of average load 0.297259 LDB: Average compute 0.010225 is 3.4% of average load 0.297259 LDB: TIME 37432.1 LOAD: AVG 0.297259 MAX 0.316497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37432.1 LOAD: AVG 0.297259 MAX 0.316497 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37432.1 LOAD: AVG 0.297259 MAX 0.313455 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37432.1 LDB: =============== DONE WITH MIGRATION ================ 37432.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45354000 -769.345 44.3749 -72.3715 44.3749 -239.474 -86.8313 -72.3715 -86.8313 -603.029 GPRESSURE: 45354000 -822.104 168.276 -192.438 -4.64672 -241.814 -27.668 -164.441 -0.430492 -564.472 PRESSAVG: 45354000 -19.2368 101.566 -63.5628 101.566 42.4954 46.1336 -63.5628 46.1336 1.66148 GPRESSAVG: 45354000 -17.9865 102.874 -62.6739 100.88 42.4867 46.3113 -65.3016 46.6634 0.0771796 TIMING: 45354000 CPU: 37430.3, 0.00844232/step Wall: 37430.3, 0.00844232/step, 10.8953 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45354000 1871.6529 10325.4829 6814.4296 73.5811 -67747.9200 -771.8670 0.0000 0.0000 21945.4990 -27489.1415 310.1229 -49434.6405 -27314.8261 309.0555 -537.2825 -542.7968 310893.5330 8.3067 8.1924 PRESSURE: 45354500 -65.6695 233.683 270.622 233.683 -386.575 233.777 270.622 233.777 -296.199 GPRESSURE: 45354500 -204.496 354.652 252.218 387.339 -345.472 307.378 315.443 16.0317 -109.828 PRESSAVG: 45354500 25.2389 73.5497 -17.5755 73.5497 39.4631 92.1814 -17.5755 92.1814 7.17741 GPRESSAVG: 45354500 25.0094 71.8982 -18.9837 74.2134 38.5501 93.1181 -15.7203 92.2606 7.22853 TIMING: 45354500 CPU: 37434.5, 0.00840842/step Wall: 37434.5, 0.00840841/step, 10.8504 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45354500 1875.1547 10317.6774 6832.8053 87.3208 -68086.8160 -608.8458 0.0000 0.0000 22078.2417 -27504.4620 311.9988 -49582.7037 -27329.4929 310.5891 -249.4810 -219.9320 310308.4730 23.9598 23.5960 WRITING COORDINATES TO DCD FILE AT STEP 45355000 WRITING COORDINATES TO RESTART FILE AT STEP 45355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45355000 -504.852 -51.9723 -230.497 -51.9723 -168.377 148.479 -230.497 148.479 144.991 GPRESSURE: 45355000 -502.614 -120.901 -220.534 -73.1703 -88.7826 -47.6956 -140.252 98.6365 150.647 PRESSAVG: 45355000 -104.318 53.407 -55.4354 53.407 38.6191 50.462 -55.4354 50.462 12.5299 GPRESSAVG: 45355000 -103.498 53.7633 -55.197 53.4446 38.3627 50.822 -56.5372 51.0987 13.1127 TIMING: 45355000 CPU: 37438.7, 0.00839272/step Wall: 37438.7, 0.00839273/step, 10.8289 hours remaining, 3851.535156 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: 45355000 1914.2660 10375.0433 6852.8997 84.2694 -67932.3158 -649.7163 0.0000 0.0000 21945.7971 -27409.7566 310.1271 -49355.5537 -27237.6344 310.4933 -176.0795 -146.9164 310253.9095 -17.7228 -17.3409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45355000 PRESSURE: 45355500 -375.706 641.264 -47.9259 641.264 -412.375 170.549 -47.9259 170.549 -75.3056 GPRESSURE: 45355500 -278.175 443.668 -177.097 542.993 -401.681 318.892 -67.3228 47.7215 -95.5924 PRESSAVG: 45355500 -37.1121 85.5679 -29.4738 85.5679 1.45347 51.2636 -29.4738 51.2636 -25.6088 GPRESSAVG: 45355500 -38.8803 84.4739 -30.4398 85.1721 1.66307 49.1027 -28.2353 51.4148 -25.8099 TIMING: 45355500 CPU: 37442.9, 0.00834079/step Wall: 37442.9, 0.00834079/step, 10.7608 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45355500 1924.0849 10273.6727 6808.8184 86.1753 -67857.8809 -682.4885 0.0000 0.0000 22026.0923 -27421.5258 311.2618 -49447.6181 -27235.4234 309.4212 -287.7954 -258.4827 311432.3771 -20.4225 -21.0090 LDB: ============= START OF LOAD BALANCING ============== 37445.1 LDB: ============== END OF LOAD BALANCING =============== 37445.1 LDB: =============== DONE WITH MIGRATION ================ 37445.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37445.5 LDB: Largest compute 131 load 0.042511 is 14.3% of average load 0.297593 LDB: Average compute 0.010221 is 3.4% of average load 0.297593 LDB: TIME 37445.5 LOAD: AVG 0.297593 MAX 0.326174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37445.5 LOAD: AVG 0.297593 MAX 0.326174 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37445.5 LOAD: AVG 0.297593 MAX 0.313665 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37445.5 LDB: =============== DONE WITH MIGRATION ================ 37445.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45356000 51.0274 302.062 -225.309 302.062 114.837 11.1222 -225.309 11.1222 123.301 GPRESSURE: 45356000 122.435 178.517 -193.741 -14.3496 89.6922 78.8689 -41.3402 -10.1822 145.311 PRESSAVG: 45356000 44.7233 92.4976 -40.4341 92.4976 -52.0201 -0.777984 -40.4341 -0.777984 8.80608 GPRESSAVG: 45356000 47.9812 93.8816 -39.0319 90.9984 -51.0793 -0.144201 -43.3799 -0.0604297 7.9668 TIMING: 45356000 CPU: 37447.1, 0.00833745/step Wall: 37447.1, 0.00833745/step, 10.7553 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45356000 1879.6907 10314.6077 6864.7544 74.2460 -68014.9995 -452.6924 0.0000 0.0000 21899.4059 -27434.9872 309.4716 -49334.3931 -27258.3717 309.4090 96.3884 119.1463 309846.5411 0.5031 1.6229 PRESSURE: 45356500 490.261 38.3164 -14.8002 38.3164 805.451 -257.55 -14.8002 -257.55 -51.1821 GPRESSURE: 45356500 434.22 196.593 40.9375 -163.124 816.376 -356.451 -152.196 -130.576 121.72 PRESSAVG: 45356500 35.4633 79.8262 -57.1225 79.8262 1.22329 -31.957 -57.1225 -31.957 1.83152 GPRESSAVG: 45356500 36.253 79.7185 -57.7404 76.9615 1.43866 -33.5665 -57.4953 -32.8695 1.82557 TIMING: 45356500 CPU: 37451.3, 0.00833467/step Wall: 37451.3, 0.00833467/step, 10.7506 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45356500 1855.5541 10299.9523 6920.9758 71.5182 -67641.0045 -756.2784 0.0000 0.0000 21934.1980 -27315.0845 309.9632 -49249.2825 -27132.8909 309.5906 414.8433 457.4385 311197.8829 12.8394 13.1724 PRESSURE: 45357000 -685.29 -197.467 -81.6649 -197.467 269.963 41.4138 -81.6649 41.4138 140.778 GPRESSURE: 45357000 -423.638 -153.319 -255.553 -291.151 65.8324 33.8543 -143.341 -33.7059 110.475 PRESSAVG: 45357000 -24.7611 29.9268 -70.4536 29.9268 13.1529 46.5922 -70.4536 46.5922 -23.9394 GPRESSAVG: 45357000 -24.6756 30.2763 -68.9326 29.4933 13.6357 47.8069 -70.8027 45.8237 -23.0331 TIMING: 45357000 CPU: 37455.4, 0.00838365/step Wall: 37455.4, 0.00838364/step, 10.8126 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45357000 1813.1500 10302.0302 6852.0790 82.5625 -67484.0954 -749.8494 0.0000 0.0000 21980.5463 -27203.5769 310.6182 -49184.1231 -27026.1060 310.7288 -91.5164 -82.4436 311142.9197 -11.8492 -11.3576 LDB: ============= START OF LOAD BALANCING ============== 37458.5 LDB: ============== END OF LOAD BALANCING =============== 37458.5 LDB: =============== DONE WITH MIGRATION ================ 37458.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37458.9 LDB: Largest compute 952 load 0.041709 is 13.9% of average load 0.300188 LDB: Average compute 0.010267 is 3.4% of average load 0.300188 LDB: TIME 37458.9 LOAD: AVG 0.300188 MAX 0.331641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37458.9 LOAD: AVG 0.300188 MAX 0.331641 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37458.9 LOAD: AVG 0.300188 MAX 0.31617 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37458.9 LDB: =============== DONE WITH MIGRATION ================ 37458.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45357500 27.0246 -78.2613 -56.1896 -78.2613 234.833 -23.002 -56.1896 -23.002 492.599 GPRESSURE: 45357500 104.585 128.548 -45.9003 -62.3571 148.075 52.6854 16.8864 -24.5076 535.205 PRESSAVG: 45357500 3.33484 53.3349 -49.6925 53.3349 -24.7377 34.4002 -49.6925 34.4002 21.4214 GPRESSAVG: 45357500 1.5001 52.0981 -51.2698 55.05 -25.3213 33.9767 -48.6889 36.8024 20.9062 TIMING: 45357500 CPU: 37459.7, 0.00845576/step Wall: 37459.7, 0.00845577/step, 10.9044 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45357500 1860.4827 10496.6659 6859.4052 87.4548 -67424.8155 -807.0110 0.0000 0.0000 21943.9665 -26983.8515 310.1013 -48927.8180 -26815.3377 311.0836 251.4855 262.6219 311459.4517 0.0062 -0.9717 PRESSURE: 45358000 -252.018 -207.247 -101.757 -207.247 276.218 49.3267 -101.757 49.3267 240.505 GPRESSURE: 45358000 51.0034 -157.66 11.3397 17.3293 204.414 -72.9836 -33.9603 162.342 87.2704 PRESSAVG: 45358000 -56.8063 39.5845 -1.78228 39.5845 36.7778 36.4216 -1.78228 36.4216 -18.1453 GPRESSAVG: 45358000 -56.4015 40.3902 -2.46358 41.5682 36.9679 37.744 -2.36155 36.3187 -19.0844 TIMING: 45358000 CPU: 37463.9, 0.00845098/step Wall: 37463.9, 0.00845098/step, 10.8971 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45358000 1889.3401 10382.2094 6920.8044 87.0377 -67878.5459 -403.7780 0.0000 0.0000 22026.3469 -26976.5854 311.2654 -49002.9323 -26811.2879 311.6486 88.2351 114.2291 310404.7261 -12.7246 -12.8394 PRESSURE: 45358500 573.563 -168.291 -191.58 -168.291 238.003 -388.988 -191.58 -388.988 -190.449 GPRESSURE: 45358500 565.311 -105.71 -119.812 -26.4711 314.247 -426.127 -370.336 -404.138 -240.928 PRESSAVG: 45358500 36.078 37.3339 38.3576 37.3339 22.6666 -16.3387 38.3576 -16.3387 -40.314 GPRESSAVG: 45358500 33.9527 38.2498 38.9505 35.8898 24.1423 -14.9637 36.4379 -16.1463 -40.249 TIMING: 45358500 CPU: 37468.1, 0.00842918/step Wall: 37468.1, 0.00842918/step, 10.8678 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45358500 1863.5225 10400.0642 6896.3040 85.0893 -67738.1443 -690.1592 0.0000 0.0000 21985.3558 -27197.9678 310.6862 -49183.3236 -27033.0314 310.3751 207.0389 212.8767 310881.6949 6.1435 5.9487 LDB: ============= START OF LOAD BALANCING ============== 37472 LDB: ============== END OF LOAD BALANCING =============== 37472 LDB: =============== DONE WITH MIGRATION ================ 37472 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37472.4 LDB: Largest compute 2942 load 0.038569 is 12.9% of average load 0.298764 LDB: Average compute 0.010221 is 3.4% of average load 0.298764 LDB: TIME 37472.4 LOAD: AVG 0.298764 MAX 0.328249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37472.4 LOAD: AVG 0.298764 MAX 0.328249 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37472.4 LOAD: AVG 0.298764 MAX 0.3147 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37472.4 LDB: =============== DONE WITH MIGRATION ================ 37472.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45359000 597.162 179.281 -41.5932 179.281 527.397 -162.819 -41.5932 -162.819 370.266 GPRESSURE: 45359000 532.69 207.982 33.7817 383.83 516.025 -88.1349 -127.967 -260.996 450.961 PRESSAVG: 45359000 -109.147 64.2884 -15.4074 64.2884 65.9436 8.28367 -15.4074 8.28367 -9.75664 GPRESSAVG: 45359000 -109.217 65.0751 -15.0415 66.8082 65.6396 6.49815 -16.1936 9.76262 -9.56574 TIMING: 45359000 CPU: 37472.3, 0.0084691/step Wall: 37472.3, 0.0084691/step, 10.9181 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45359000 1857.7216 10275.6160 6928.2311 79.0484 -67891.4161 -572.7574 0.0000 0.0000 21945.7154 -27377.8410 310.1260 -49323.5564 -27206.8137 310.4586 498.2751 499.8919 310771.3034 -17.6534 -17.7145 PRESSURE: 45359500 65.0317 -69.102 57.3478 -69.102 166.399 -79.366 57.3478 -79.366 -32.0448 GPRESSURE: 45359500 152.251 -202.917 196.852 -81.496 106.366 -162.164 143.099 44.456 15.1743 PRESSAVG: 45359500 -13.4478 89.1081 -20.5426 89.1081 20.5915 -46.5727 -20.5426 -46.5727 24.816 GPRESSAVG: 45359500 -13.9235 91.1227 -20.8188 89.158 19.2111 -48.9146 -21.8523 -47.3407 24.7455 TIMING: 45359500 CPU: 37476.5, 0.00834777/step Wall: 37476.5, 0.00834777/step, 10.7605 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45359500 1904.9620 10241.3836 6812.9566 89.5040 -67827.7586 -621.5990 0.0000 0.0000 22013.5701 -27386.9813 311.0849 -49400.5514 -27217.1249 309.0480 66.4619 91.2639 311315.1241 10.6532 10.0110 WRITING COORDINATES TO DCD FILE AT STEP 45360000 WRITING COORDINATES TO RESTART FILE AT STEP 45360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45360000 210.047 215.408 -254.316 215.408 -187.773 365.766 -254.316 365.766 -295.192 GPRESSURE: 45360000 242.817 161.393 -261.273 282.194 -158.217 316.403 -152.094 497.945 -317.252 PRESSAVG: 45360000 -6.20017 20.3928 10.0565 20.3928 -22.8112 -71.4514 10.0565 -71.4514 -0.771819 GPRESSAVG: 45360000 -6.2945 21.5504 10.9924 22.6313 -24.7717 -72.7312 8.76269 -71.9055 -0.11948 TIMING: 45360000 CPU: 37480.7, 0.00837595/step Wall: 37480.7, 0.00837595/step, 10.7957 hours remaining, 3851.535156 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: 45360000 1852.8063 10407.0303 6807.1752 74.4453 -67528.6120 -709.2774 0.0000 0.0000 21938.8417 -27157.5905 310.0288 -49096.4322 -26989.3606 309.9151 -90.9725 -77.5506 311398.0369 -9.9277 -10.3952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45360000 LDB: ============= START OF LOAD BALANCING ============== 37485.6 LDB: ============== END OF LOAD BALANCING =============== 37485.6 LDB: =============== DONE WITH MIGRATION ================ 37485.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37485.9 LDB: Largest compute 754 load 0.040280 is 13.5% of average load 0.298773 LDB: Average compute 0.010254 is 3.4% of average load 0.298773 LDB: TIME 37485.9 LOAD: AVG 0.298773 MAX 0.318167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37485.9 LOAD: AVG 0.298773 MAX 0.318167 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37485.9 LOAD: AVG 0.298773 MAX 0.314942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37485.9 LDB: =============== DONE WITH MIGRATION ================ 37485.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45360500 485.587 74.5316 533.4 74.5316 170.691 23.0694 533.4 23.0694 -185.692 GPRESSURE: 45360500 468.362 -85.1891 430.654 62.5097 214.179 157.804 589.119 138.309 -228.557 PRESSAVG: 45360500 -26.0813 67.5767 2.25475 67.5767 -4.37029 -56.541 2.25475 -56.541 1.7483 GPRESSAVG: 45360500 -26.2271 65.9572 0.65439 68.5639 -5.42621 -57.5456 1.86446 -56.5701 2.85038 TIMING: 45360500 CPU: 37485, 0.00861698/step Wall: 37485, 0.00861698/step, 11.1051 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45360500 1928.4624 10461.0768 6858.4838 70.5087 -67656.5943 -573.3446 0.0000 0.0000 21992.4312 -26918.9761 310.7862 -48911.4073 -26752.4508 311.8934 156.8620 151.3280 310590.7018 -9.5678 -9.6010 PRESSURE: 45361000 -747.283 214.983 -146.69 214.983 73.2537 169.748 -146.69 169.748 -662.595 GPRESSURE: 45361000 -708.804 31.2721 -326.765 42.8555 -79.7936 116.845 -18.0357 42.4252 -439.639 PRESSAVG: 45361000 -24.129 -18.2002 2.63468 -18.2002 40.9147 -31.1079 2.63468 -31.1079 -7.62013 GPRESSAVG: 45361000 -23.0548 -17.8114 4.26567 -17.7647 41.0741 -29.4634 2.52169 -32.7174 -7.56966 TIMING: 45361000 CPU: 37489.2, 0.00839715/step Wall: 37489.2, 0.00839715/step, 10.8207 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45361000 1935.1671 10322.8799 6888.8302 96.9648 -67437.1079 -716.7880 0.0000 0.0000 21965.7289 -26944.3250 310.4088 -48910.0538 -26779.1893 312.3023 -445.5415 -409.4122 311894.5773 3.0552 3.4832 PRESSURE: 45361500 -572.69 332.78 284.756 332.78 240.412 -120.884 284.756 -120.884 240.271 GPRESSURE: 45361500 -471.789 106.725 67.0592 296.715 214.883 83.1912 304.876 -215.506 201.598 PRESSAVG: 45361500 -1.07719 -8.6403 -1.56586 -8.6403 3.5098 -33.384 -1.56586 -33.384 -4.38205 GPRESSAVG: 45361500 -1.91524 -9.1311 -0.784723 -6.58383 5.67012 -33.8092 -4.4136 -33.0164 -3.6103 TIMING: 45361500 CPU: 37493.4, 0.00835945/step Wall: 37493.4, 0.00835945/step, 10.7709 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45361500 1872.4521 10252.3244 6900.8783 80.1092 -67322.3460 -895.2924 0.0000 0.0000 22025.0012 -27086.8732 311.2464 -49111.8744 -26905.2173 311.0141 -30.6689 -18.4361 311073.8050 -0.6498 0.0482 LDB: ============= START OF LOAD BALANCING ============== 37499 LDB: ============== END OF LOAD BALANCING =============== 37499 LDB: =============== DONE WITH MIGRATION ================ 37499 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37499.3 LDB: Largest compute 952 load 0.040034 is 13.5% of average load 0.297481 LDB: Average compute 0.010222 is 3.4% of average load 0.297481 LDB: TIME 37499.3 LOAD: AVG 0.297481 MAX 0.324742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37499.3 LOAD: AVG 0.297481 MAX 0.324742 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37499.3 LOAD: AVG 0.297481 MAX 0.31288 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37499.3 LDB: =============== DONE WITH MIGRATION ================ 37499.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45362000 43.8891 160.679 -415.59 160.679 -526.627 105.273 -415.59 105.273 -306.056 GPRESSURE: 45362000 -22.4065 294.524 -468.805 41.4773 -401.841 32.2425 -341.649 169.367 -333.873 PRESSAVG: 45362000 30.7863 26.2249 -35.4012 26.2249 -2.26073 -10.9573 -35.4012 -10.9573 -2.04064 GPRESSAVG: 45362000 30.6569 26.944 -35.5629 25.3254 -2.65494 -9.98245 -32.9717 -10.7905 -4.08393 TIMING: 45362000 CPU: 37497.6, 0.00837184/step Wall: 37497.6, 0.00837184/step, 10.7857 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45362000 1907.4780 10271.4045 6855.3524 91.3994 -67650.8641 -785.3637 0.0000 0.0000 22148.4957 -27162.0977 312.9916 -49310.5935 -26980.3616 311.0913 -262.9311 -252.7069 311201.9655 8.8283 7.9727 PRESSURE: 45362500 238.816 326.935 288.711 326.935 374.024 287.018 288.711 287.018 114.498 GPRESSURE: 45362500 117.324 93.9767 348.973 256.288 444.581 194.317 180.058 427.56 182.015 PRESSAVG: 45362500 -4.27326 36.2708 -51.3503 36.2708 -75.951 19.2094 -51.3503 19.2094 2.02759 GPRESSAVG: 45362500 -4.74518 35.7928 -49.9548 35.798 -77.3269 17.129 -53.9179 21.6497 0.288425 TIMING: 45362500 CPU: 37501.8, 0.00837324/step Wall: 37501.8, 0.00837324/step, 10.7864 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45362500 1932.5772 10508.5586 6904.0301 88.2761 -68009.9519 -366.7540 0.0000 0.0000 21911.0564 -27032.2075 309.6362 -48943.2639 -26864.8356 311.0482 242.4458 247.9731 312383.4107 -26.0656 -27.2612 PRESSURE: 45363000 -293.346 482.882 -131.418 482.882 155.959 -412.522 -131.418 -412.522 -136.67 GPRESSURE: 45363000 -411.964 391.553 0.220662 499.27 320.406 -413.441 -165.536 -387.216 -89.0019 PRESSAVG: 45363000 30.7407 8.64082 -33.0831 8.64082 -34.0272 -13.8585 -33.0831 -13.8585 4.11663 GPRESSAVG: 45363000 32.2583 12.0061 -33.7223 7.20938 -33.4828 -12.6531 -33.5738 -14.3232 5.81021 TIMING: 45363000 CPU: 37505.9, 0.00834806/step Wall: 37505.9, 0.00834806/step, 10.7528 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45363000 1971.1390 10365.6065 6926.8570 77.0048 -67843.2285 -522.5742 0.0000 0.0000 21759.4998 -27265.6956 307.4945 -49025.1954 -27104.3858 311.1346 -91.3522 -60.1866 311574.1247 0.2767 1.5286 PRESSURE: 45363500 -12.3461 174.658 42.6652 174.658 48.0077 -239.298 42.6652 -239.298 941.009 GPRESSURE: 45363500 150.501 8.13482 -75.3223 163.769 -108.212 -185.674 68.204 -78.5174 1014.6 PRESSAVG: 45363500 -8.84829 32.9287 50.3776 32.9287 -0.348187 -19.0925 50.3776 -19.0925 5.3551 GPRESSAVG: 45363500 -10.9778 30.7629 49.0621 33.982 -0.824307 -19.2559 50.9751 -22.2762 5.57565 TIMING: 45363500 CPU: 37510.1, 0.00836382/step Wall: 37510.1, 0.00836382/step, 10.7719 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45363500 1875.1024 10419.3633 6884.7565 76.0072 -67963.1061 -414.7359 0.0000 0.0000 21988.2230 -27134.3897 310.7267 -49122.6127 -26960.2762 311.1781 325.5567 352.2974 311686.9149 -1.2805 -2.0755 LDB: ============= START OF LOAD BALANCING ============== 37512.4 LDB: ============== END OF LOAD BALANCING =============== 37512.4 LDB: =============== DONE WITH MIGRATION ================ 37512.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37512.7 LDB: Largest compute 952 load 0.039182 is 13.2% of average load 0.296846 LDB: Average compute 0.010182 is 3.4% of average load 0.296846 LDB: TIME 37512.7 LOAD: AVG 0.296846 MAX 0.323489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37512.7 LOAD: AVG 0.296846 MAX 0.323489 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37512.7 LOAD: AVG 0.296846 MAX 0.313097 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37512.7 LDB: =============== DONE WITH MIGRATION ================ 37512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45364000 405.35 -176.759 -406.095 -176.759 234.028 -344.283 -406.095 -344.283 -649.407 GPRESSURE: 45364000 304.187 -94.3584 -434.225 -88.9484 208.295 -406.237 -356.439 -444.606 -508.305 PRESSAVG: 45364000 -61.5031 44.0635 -18.1986 44.0635 34.8246 -63.323 -18.1986 -63.323 -39.0766 GPRESSAVG: 45364000 -62.256 44.5335 -17.4738 44.1471 37.4482 -64.5618 -18.2492 -62.2066 -41.2507 TIMING: 45364000 CPU: 37514.3, 0.00837928/step Wall: 37514.3, 0.00837928/step, 10.7907 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45364000 1870.3716 10356.4629 6766.8972 97.8491 -67557.8817 -744.3822 0.0000 0.0000 22097.2878 -27113.3952 312.2679 -49210.6830 -26945.0937 311.3212 -3.3429 1.3924 311277.3437 -21.9184 -22.0195 PRESSURE: 45364500 -235.945 186.783 301.712 186.783 -200.439 279.071 301.712 279.071 27.335 GPRESSURE: 45364500 -118.896 294.112 168.5 168.069 -136.434 201.197 347.8 547.899 -152.478 PRESSAVG: 45364500 -15.2863 83.4547 -3.36771 83.4547 -7.20091 4.09236 -3.36771 4.09236 17.7527 GPRESSAVG: 45364500 -15.0014 83.545 -2.52498 82.4472 -7.96233 2.67539 -3.38872 5.902 17.7009 TIMING: 45364500 CPU: 37518.5, 0.00833509/step Wall: 37518.5, 0.00833509/step, 10.7326 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45364500 1864.5097 10472.4414 6827.9272 72.6193 -67923.1215 -548.4069 0.0000 0.0000 21829.1741 -27404.8567 308.4791 -49234.0308 -27229.9031 310.3544 -136.3497 -135.9362 310761.0662 -1.5782 -1.7543 WRITING COORDINATES TO DCD FILE AT STEP 45365000 WRITING COORDINATES TO RESTART FILE AT STEP 45365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45365000 787.026 -114.822 62.6222 -114.822 272.158 38.4606 62.6222 38.4606 792.613 GPRESSURE: 45365000 882.644 -129.315 -32.7509 20.7765 230.289 86.5274 41.5447 -6.40802 793.189 PRESSAVG: 45365000 -4.51837 89.8785 40.3828 89.8785 13.0043 12.0982 40.3828 12.0982 6.03657 GPRESSAVG: 45365000 -6.50487 88.679 41.4957 89.8117 13.0607 13.2598 39.7983 8.92055 7.67456 TIMING: 45365000 CPU: 37522.7, 0.0083621/step Wall: 37522.7, 0.0083621/step, 10.7662 hours remaining, 3851.535156 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: 45365000 1852.7235 10350.7426 6885.3837 79.2979 -68123.8343 -516.6902 0.0000 0.0000 21931.8683 -27540.5085 309.9303 -49472.3768 -27382.1867 308.8602 617.2658 635.3743 309549.1099 4.8408 4.7434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45365000 LDB: ============= START OF LOAD BALANCING ============== 37525.8 LDB: ============== END OF LOAD BALANCING =============== 37525.8 LDB: =============== DONE WITH MIGRATION ================ 37525.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37526.1 LDB: Largest compute 132 load 0.040901 is 13.7% of average load 0.297732 LDB: Average compute 0.010253 is 3.4% of average load 0.297732 LDB: TIME 37526.1 LOAD: AVG 0.297732 MAX 0.325026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37526.1 LOAD: AVG 0.297732 MAX 0.325026 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37526.1 LOAD: AVG 0.297732 MAX 0.313797 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37526.1 LDB: =============== DONE WITH MIGRATION ================ 37526.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45365500 -165.9 -269.753 -125.863 -269.753 -208.798 1.34704 -125.863 1.34704 -114.815 GPRESSURE: 45365500 -38.7653 -261.182 -73.4463 -179.803 -122.755 -4.81655 -155.833 63.3268 -222.914 PRESSAVG: 45365500 -3.58178 51.8495 7.91851 51.8495 33.6532 -43.0586 7.91851 -43.0586 16.5769 GPRESSAVG: 45365500 -3.91517 51.2995 8.31946 51.8921 34.3367 -42.2153 8.80908 -41.2675 17.8724 TIMING: 45365500 CPU: 37526.9, 0.00850749/step Wall: 37526.9, 0.00850749/step, 10.9522 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45365500 1875.1207 10411.1278 6854.6020 75.2444 -67856.5453 -634.0435 0.0000 0.0000 21921.3402 -27353.1537 309.7815 -49274.4938 -27189.2583 309.5841 -163.1708 -128.1448 311908.7343 15.5494 16.0980 PRESSURE: 45366000 292.755 -176.353 -321.994 -176.353 -58.4371 -258.33 -321.994 -258.33 -92.8388 GPRESSURE: 45366000 197.853 -155.195 -113.552 -285.082 -57.902 -320.291 -117.44 -98.59 28.0433 PRESSAVG: 45366000 -13.3473 73.3598 19.1006 73.3598 18.7238 17.8757 19.1006 17.8757 10.3681 GPRESSAVG: 45366000 -15.111 73.212 21.72 73.7775 18.9379 14.7971 21.6646 18.1757 11.834 TIMING: 45366000 CPU: 37531.1, 0.00840089/step Wall: 37531.1, 0.00840089/step, 10.8138 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45366000 1906.3044 10266.0217 6828.6949 88.0175 -67781.4888 -580.5582 0.0000 0.0000 22055.2460 -27217.7626 311.6738 -49273.0086 -27050.7749 310.2727 47.1596 55.9982 311824.2667 5.2482 5.2203 PRESSURE: 45366500 64.5431 -156.741 441.308 -156.741 212.761 -181.438 441.308 -181.438 43.3293 GPRESSURE: 45366500 -85.6288 -38.3935 328.434 -82.4135 343.057 -163.462 380.022 -174.001 131.839 PRESSAVG: 45366500 -62.5559 -15.6867 -46.569 -15.6867 38.1335 -22.4246 -46.569 -22.4246 -7.63909 GPRESSAVG: 45366500 -61.9584 -14.2023 -46.9706 -16.5751 37.7498 -21.6659 -46.6675 -25.4521 -7.58849 TIMING: 45366500 CPU: 37535.3, 0.00835669/step Wall: 37535.3, 0.00835669/step, 10.7558 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45366500 1898.6806 10313.5766 6903.6244 82.3636 -67909.0421 -421.6915 0.0000 0.0000 22000.4879 -27132.0005 310.9000 -49132.4883 -26954.9756 311.5614 106.8779 129.7557 310685.1858 -10.6872 -10.5990 LDB: ============= START OF LOAD BALANCING ============== 37539.2 LDB: ============== END OF LOAD BALANCING =============== 37539.2 LDB: =============== DONE WITH MIGRATION ================ 37539.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37539.5 LDB: Largest compute 952 load 0.039336 is 13.2% of average load 0.297271 LDB: Average compute 0.010219 is 3.4% of average load 0.297271 LDB: TIME 37539.5 LOAD: AVG 0.297271 MAX 0.315436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37539.5 LOAD: AVG 0.297271 MAX 0.315436 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37539.5 LOAD: AVG 0.297271 MAX 0.313497 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37539.5 LDB: =============== DONE WITH MIGRATION ================ 37539.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45367000 -589.363 -29.2547 67.2161 -29.2547 -326.17 -0.73627 67.2161 -0.73627 -394.014 GPRESSURE: 45367000 -619.776 11.2604 -32.1551 -11.0053 -177.24 -15.6324 -12.3701 -202.013 -419.022 PRESSAVG: 45367000 -41.4399 12.4155 -60.5992 12.4155 7.77337 18.6946 -60.5992 18.6946 -1.79667 GPRESSAVG: 45367000 -42.3042 8.61592 -60.0722 13.3872 10.2991 18.3156 -61.8441 18.5068 -1.9946 TIMING: 45367000 CPU: 37539.5, 0.0083618/step Wall: 37539.5, 0.0083618/step, 10.7612 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45367000 1878.7707 10236.3520 6830.4130 90.2102 -67864.6295 -516.8735 0.0000 0.0000 22135.8108 -27209.9463 312.8123 -49345.7572 -27029.9309 311.7595 -436.5157 -405.3462 311737.1391 -11.8211 -11.3332 PRESSURE: 45367500 119.404 207.95 204.581 207.95 84.42 367.265 204.581 367.265 -208.886 GPRESSURE: 45367500 65.0443 120.595 72.7712 140.145 297.257 277.661 288.243 174.263 -217 PRESSAVG: 45367500 1.85811 50.1139 -65.4714 50.1139 13.3229 19.5005 -65.4714 19.5005 0.386086 GPRESSAVG: 45367500 1.78078 50.9022 -65.1844 50.2705 13.0586 18.7544 -63.7567 21.7957 0.971612 TIMING: 45367500 CPU: 37543.7, 0.00838464/step Wall: 37543.7, 0.00838464/step, 10.7894 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45367500 1853.5971 10400.3373 6836.8052 72.0035 -67660.6424 -587.8756 0.0000 0.0000 21968.0168 -27117.7580 310.4411 -49085.7748 -26954.6231 310.9070 -1.6875 48.4338 312546.9375 5.1890 5.2703 PRESSURE: 45368000 55.5452 -234.703 -114.048 -234.703 -86.1198 42.3379 -114.048 42.3379 485.581 GPRESSURE: 45368000 82.0027 -43.9196 -12.4972 -65.6075 24.6447 47.0554 -59.2293 -142.036 455.721 PRESSAVG: 45368000 -23.5667 47.1235 -16.0966 47.1235 -61.3927 -20.1581 -16.0966 -20.1581 -22.6891 GPRESSAVG: 45368000 -24.7552 47.2394 -15.5423 45.2591 -59.1686 -20.1838 -14.9752 -23.8115 -21.2492 TIMING: 45368000 CPU: 37547.8, 0.00830358/step Wall: 37547.8, 0.00830358/step, 10.6839 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45368000 1872.5519 10237.5550 6813.6646 83.2515 -67791.7786 -511.8067 0.0000 0.0000 22078.5658 -27217.9965 312.0034 -49296.5623 -27031.3560 311.2901 151.6690 187.4561 311850.0609 -35.8829 -35.0577 LDB: ============= START OF LOAD BALANCING ============== 37552.6 LDB: ============== END OF LOAD BALANCING =============== 37552.6 LDB: =============== DONE WITH MIGRATION ================ 37552.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37552.9 LDB: Largest compute 754 load 0.041277 is 13.9% of average load 0.297266 LDB: Average compute 0.010210 is 3.4% of average load 0.297266 LDB: TIME 37552.9 LOAD: AVG 0.297266 MAX 0.321505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37552.9 LOAD: AVG 0.297266 MAX 0.321505 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37552.9 LOAD: AVG 0.297266 MAX 0.313335 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37552.9 LDB: =============== DONE WITH MIGRATION ================ 37552.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45368500 211.057 209.948 302.252 209.948 235.097 -196.085 302.252 -196.085 -948.146 GPRESSURE: 45368500 169.217 241.579 212.784 5.81784 279.035 -32.0088 90.6751 -77.0012 -812.425 PRESSAVG: 45368500 -17.5546 27.1477 -62.0628 27.1477 -31.6868 -30.5674 -62.0628 -30.5674 -30.702 GPRESSAVG: 45368500 -16.3527 26.4956 -64.6389 27.3851 -31.6219 -30.8358 -60.8893 -28.9826 -32.2535 TIMING: 45368500 CPU: 37552, 0.00837779/step Wall: 37552, 0.00837779/step, 10.7783 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45368500 1910.6381 10345.9285 6928.1359 83.1050 -67504.1793 -700.4239 0.0000 0.0000 22015.3226 -26921.4730 311.1096 -48936.7956 -26756.8397 311.0567 -167.3307 -121.3913 310357.1354 -26.6478 -26.7427 PRESSURE: 45369000 263.932 -201.286 -232.555 -201.286 -196.148 -177.463 -232.555 -177.463 -23.7836 GPRESSURE: 45369000 248.863 -357.373 -302.094 -291.264 -96.796 -135.319 -316.061 -100.281 -115.92 PRESSAVG: 45369000 17.0708 -36.7705 -52.6045 -36.7705 -49.4649 -15.9474 -52.6045 -15.9474 20.2378 GPRESSAVG: 45369000 17.2234 -37.2523 -52.2629 -36.79 -50.5491 -17.2802 -51.4173 -17.8012 21.2151 TIMING: 45369000 CPU: 37556.2, 0.00836485/step Wall: 37556.2, 0.00836485/step, 10.7605 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45369000 1898.6396 10381.7618 6893.9562 85.5229 -67835.9543 -614.0629 0.0000 0.0000 21895.0396 -27295.0971 309.4099 -49190.1367 -27138.0402 310.0480 14.6669 12.0491 311303.9363 -4.0521 -4.0369 PRESSURE: 45369500 577.737 97.2396 42.5653 97.2396 -175.775 222.525 42.5653 222.525 450.363 GPRESSURE: 45369500 509.388 -72.5407 55.656 0.945649 -93.9334 109.37 30.803 55.5239 533.976 PRESSAVG: 45369500 45.3263 -30.8092 -79.787 -30.8092 -35.5595 -1.76363 -79.787 -1.76363 -26.3873 GPRESSAVG: 45369500 44.3867 -30.7478 -75.6069 -30.8153 -35.7916 -0.444988 -80.0676 -2.61136 -27.0179 TIMING: 45369500 CPU: 37560.4, 0.00834755/step Wall: 37560.4, 0.00834755/step, 10.737 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45369500 1871.7638 10329.4187 6913.1054 92.3144 -68101.9325 -457.8903 0.0000 0.0000 22017.5544 -27335.6660 311.1412 -49353.2204 -27175.0280 310.7239 284.1081 316.4769 309892.4533 -5.5402 -6.1409 LDB: ============= START OF LOAD BALANCING ============== 37566 LDB: ============== END OF LOAD BALANCING =============== 37566 LDB: =============== DONE WITH MIGRATION ================ 37566 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37566.3 LDB: Largest compute 754 load 0.039409 is 13.2% of average load 0.297563 LDB: Average compute 0.010215 is 3.4% of average load 0.297563 LDB: TIME 37566.3 LOAD: AVG 0.297563 MAX 0.32377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37566.3 LOAD: AVG 0.297563 MAX 0.32377 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37566.3 LOAD: AVG 0.297563 MAX 0.313384 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37566.3 LDB: =============== DONE WITH MIGRATION ================ 37566.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45370000 WRITING COORDINATES TO RESTART FILE AT STEP 45370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45370000 -436.776 313.222 -240.785 313.222 30.0733 329.489 -240.785 329.489 -270.687 GPRESSURE: 45370000 -350.484 207.269 -280.049 382.457 49.5883 431.574 -173.059 248.33 -222.517 PRESSAVG: 45370000 -26.8828 -4.34257 -102.534 -4.34257 -6.91147 -29.1915 -102.534 -29.1915 7.82923 GPRESSAVG: 45370000 -29.6212 -5.09918 -103.129 -6.32471 -7.85855 -31.4281 -103.059 -29.4554 7.92194 TIMING: 45370000 CPU: 37564.6, 0.00848412/step Wall: 37564.6, 0.00848412/step, 10.9115 hours remaining, 3851.535156 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: 45370000 1818.6981 10448.2187 6891.5802 88.9450 -67804.8142 -716.4952 0.0000 0.0000 22052.5546 -27221.3128 311.6358 -49273.8674 -27044.1065 309.3311 -225.7966 -174.4709 311037.3324 -8.6550 -9.8526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45370000 PRESSURE: 45370500 107.434 -1.98058 167.923 -1.98058 22.7302 19.986 167.923 19.986 732.306 GPRESSURE: 45370500 145.064 -111.741 183.288 -49.6739 46.3692 23.457 34.9315 -95.0753 741.026 PRESSAVG: 45370500 -10.2394 -11.2159 -30.5865 -11.2159 -47.6178 17.1635 -30.5865 17.1635 1.65907 GPRESSAVG: 45370500 -7.77339 -8.08491 -32.0215 -10.1384 -46.4616 20.1798 -31.2233 16.7555 2.70358 TIMING: 45370500 CPU: 37568.8, 0.00847702/step Wall: 37568.8, 0.00847703/step, 10.9012 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45370500 1800.3801 10250.4320 6824.1504 84.0758 -67599.9780 -742.5634 0.0000 0.0000 22030.0132 -27353.4899 311.3172 -49383.5031 -27175.1085 309.4287 287.4899 310.8199 310438.2204 -18.7327 -17.1772 PRESSURE: 45371000 -157.492 -159.403 53.4531 -159.403 101.42 113.105 53.4531 113.105 238.067 GPRESSURE: 45371000 -101.8 -100.2 -50.8412 -215.802 34.7676 -161.372 -6.77488 165.7 289.33 PRESSAVG: 45371000 7.25115 -2.79927 -54.4107 -2.79927 -15.0097 -15.8481 -54.4107 -15.8481 -6.68363 GPRESSAVG: 45371000 7.44548 -3.548 -55.3446 -0.844637 -16.7863 -16.8666 -54.5919 -15.6487 -6.82091 TIMING: 45371000 CPU: 37573.1, 0.00845265/step Wall: 37573.1, 0.00845265/step, 10.8687 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45371000 1861.7963 10370.5561 6882.1875 70.9746 -68026.1078 -554.5133 0.0000 0.0000 21709.5835 -27685.5231 306.7891 -49395.1066 -27523.0893 308.7983 60.6650 74.0992 309811.3898 -4.8141 -5.3872 PRESSURE: 45371500 434.46 43.6103 -108.907 43.6103 755.109 -78.8912 -108.907 -78.8912 224.743 GPRESSURE: 45371500 598.167 -90.1326 -155.657 -99.8351 721.892 -89.0994 -71.5917 1.90719 186.738 PRESSAVG: 45371500 16.7376 22.1091 -56.7545 22.1091 15.9918 87.1821 -56.7545 87.1821 -2.59844 GPRESSAVG: 45371500 19.3236 21.5778 -57.3236 18.8745 15.1776 88.1473 -56.9129 87.822 -3.74195 TIMING: 45371500 CPU: 37577.3, 0.00844638/step Wall: 37577.3, 0.00844638/step, 10.8595 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45371500 1816.5147 10403.0161 6897.5412 69.5787 -67931.9810 -436.7294 0.0000 0.0000 21879.3204 -27302.7392 309.1877 -49182.0597 -27129.7672 308.9033 471.4371 502.2657 310333.0793 10.0437 10.2531 LDB: ============= START OF LOAD BALANCING ============== 37579.5 LDB: ============== END OF LOAD BALANCING =============== 37579.5 LDB: =============== DONE WITH MIGRATION ================ 37579.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37579.9 LDB: Largest compute 952 load 0.041559 is 14.0% of average load 0.296381 LDB: Average compute 0.010214 is 3.4% of average load 0.296381 LDB: TIME 37579.9 LOAD: AVG 0.296381 MAX 0.3241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37579.9 LOAD: AVG 0.296381 MAX 0.3241 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37579.9 LOAD: AVG 0.296381 MAX 0.312386 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37579.9 LDB: =============== DONE WITH MIGRATION ================ 37579.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45372000 568.687 -128.007 22.1416 -128.007 334.268 -46.5156 22.1416 -46.5156 526.454 GPRESSURE: 45372000 583.386 -41.4364 -34.5827 -264.693 308.119 0.295529 28.6119 -76.4616 622.291 PRESSAVG: 45372000 37.3648 -13.0439 -51.4922 -13.0439 -11.4082 12.6423 -51.4922 12.6423 -13.2868 GPRESSAVG: 45372000 36.6605 -12.7623 -50.7166 -11.6185 -11.4895 14.5912 -51.4702 10.9008 -13.3452 TIMING: 45372000 CPU: 37581.5, 0.00845468/step Wall: 37581.5, 0.00845469/step, 10.869 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45372000 1881.5379 10375.6268 6880.1709 84.9064 -67720.4127 -585.0661 0.0000 0.0000 21900.5496 -27182.6871 309.4877 -49083.2367 -27016.4194 309.9677 476.4697 504.5987 311021.5758 4.2233 3.9419 PRESSURE: 45372500 69.9187 -61.2943 289.176 -61.2943 -287.291 -224.676 289.176 -224.676 -288.062 GPRESSURE: 45372500 119.071 -148.506 147.43 59.55 -299.514 -62.7754 213.406 -426.165 -271.543 PRESSAVG: 45372500 44.6951 42.7959 -54.0595 42.7959 -48.4625 -23.925 -54.0595 -23.925 -14.8639 GPRESSAVG: 45372500 46.0925 43.4216 -54.7555 40.0725 -50.5659 -24.4421 -52.0771 -23.2278 -14.7561 TIMING: 45372500 CPU: 37585.7, 0.00835355/step Wall: 37585.7, 0.00835355/step, 10.7378 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45372500 1860.6415 10379.4558 6806.1664 80.6653 -67691.2122 -803.4894 0.0000 0.0000 22196.1723 -27171.6004 313.6653 -49367.7727 -26981.6651 310.9545 -168.4780 -150.6622 311270.6857 -6.2104 -6.4098 PRESSURE: 45373000 -126.085 275.052 -22.2519 275.052 -434.603 -86.1168 -22.2519 -86.1168 21.0592 GPRESSURE: 45373000 -116.711 118.535 138.436 86.142 -295.399 -34.128 -292.036 50.5947 -89.9846 PRESSAVG: 45373000 60.5656 66.428 18.1817 66.428 -42.2506 -23.0356 18.1817 -23.0356 13.2487 GPRESSAVG: 45373000 61.2499 63.4551 18.5221 67.2397 -41.602 -22.9097 18.1744 -21.7457 13.1765 TIMING: 45373000 CPU: 37589.9, 0.00842299/step Wall: 37589.9, 0.00842299/step, 10.8259 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45373000 1840.3227 10305.0012 6868.4194 77.1221 -67590.3841 -731.7953 0.0000 0.0000 21797.2614 -27434.0526 308.0281 -49231.3140 -27263.1632 310.4779 -179.8764 -167.3650 311447.7917 10.5212 10.9415 LDB: ============= START OF LOAD BALANCING ============== 37593 LDB: ============== END OF LOAD BALANCING =============== 37593 LDB: =============== DONE WITH MIGRATION ================ 37593 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37593.3 LDB: Largest compute 138 load 0.038221 is 12.9% of average load 0.297026 LDB: Average compute 0.010233 is 3.4% of average load 0.297026 LDB: TIME 37593.3 LOAD: AVG 0.297026 MAX 0.320889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37593.3 LOAD: AVG 0.297026 MAX 0.320889 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37593.3 LOAD: AVG 0.297026 MAX 0.312525 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37593.3 LDB: =============== DONE WITH MIGRATION ================ 37593.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45373500 245.384 -239.61 71.5127 -239.61 589.368 -331.733 71.5127 -331.733 156.793 GPRESSURE: 45373500 142.814 -315.012 -7.41307 -173.583 573.976 -360.353 -84.8864 -200.926 367.243 PRESSAVG: 45373500 -47.5576 92.7072 -32.3049 92.7072 73.9614 -68.0555 -32.3049 -68.0555 -18.1713 GPRESSAVG: 45373500 -48.2995 93.1347 -32.401 91.9094 74.9749 -68.017 -32.3906 -70.2947 -18.8068 TIMING: 45373500 CPU: 37594.1, 0.00838851/step Wall: 37594.1, 0.00838851/step, 10.7804 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45373500 1842.9262 10211.6955 6831.2535 83.2290 -67682.8302 -612.2333 0.0000 0.0000 21940.5881 -27385.3712 310.0535 -49325.9593 -27217.2054 308.4759 330.5149 361.3444 311181.1781 2.7442 2.6229 PRESSURE: 45374000 -249.647 -207.426 -158.479 -207.426 -107.556 320.087 -158.479 320.087 -457.891 GPRESSURE: 45374000 -339.841 -91.7645 -400.973 -259.894 -31.706 399.456 6.01124 247.245 -417.648 PRESSAVG: 45374000 8.31225 23.1227 -8.92986 23.1227 -14.0644 -26.5859 -8.92986 -26.5859 -8.88886 GPRESSAVG: 45374000 8.69515 22.8356 -9.02841 22.6092 -13.0111 -25.1145 -9.14072 -25.9499 -10.4423 TIMING: 45374000 CPU: 37598.3, 0.00837568/step Wall: 37598.3, 0.00837567/step, 10.7627 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45374000 1922.7415 10303.3103 6882.6808 86.7574 -67838.5591 -652.5526 0.0000 0.0000 22045.9925 -27249.6292 311.5431 -49295.6216 -27077.3572 309.5343 -271.6978 -263.0650 310808.1348 -4.8803 -4.9194 PRESSURE: 45374500 -50.6547 -126.078 83.6266 -126.078 -624.526 -97.7694 83.6266 -97.7694 -431.58 GPRESSURE: 45374500 -40.4137 32.4149 62.515 69.343 -582.907 -190.61 326.945 46.347 -487.616 PRESSAVG: 45374500 14.6282 67.9271 -30.9461 67.9271 -9.48387 -39.8037 -30.9461 -39.8037 -17.4519 GPRESSAVG: 45374500 13.4337 73.2414 -30.3686 68.0654 -9.54613 -40.0935 -29.7636 -41.2406 -17.4621 TIMING: 45374500 CPU: 37602.5, 0.00841651/step Wall: 37602.5, 0.00841651/step, 10.8141 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45374500 1870.7684 10277.7081 6897.5490 83.2204 -67695.2373 -746.5143 0.0000 0.0000 22019.4711 -27293.0347 311.1683 -49312.5058 -27126.6101 309.8891 -368.9200 -370.3123 310185.0863 -4.1025 -4.5249 LDB: ============= START OF LOAD BALANCING ============== 37606.4 LDB: ============== END OF LOAD BALANCING =============== 37606.4 LDB: =============== DONE WITH MIGRATION ================ 37606.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37606.7 LDB: Largest compute 952 load 0.037733 is 12.7% of average load 0.298019 LDB: Average compute 0.010221 is 3.4% of average load 0.298019 LDB: TIME 37606.7 LOAD: AVG 0.298019 MAX 0.32298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37606.7 LOAD: AVG 0.298019 MAX 0.32298 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37606.7 LOAD: AVG 0.298019 MAX 0.313589 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37606.7 LDB: =============== DONE WITH MIGRATION ================ 37606.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45375000 590.669 -306.728 -118.796 -306.728 -219.467 -24.4711 -118.796 -24.4711 545.884 GPRESSURE: 45375000 385.371 -123.412 -119.177 -207.309 -116.472 198.404 -49.7101 30.1522 638.318 PRESSAVG: 45375000 58.6802 29.6251 21.25 29.6251 -53.3858 -26.1451 21.25 -26.1451 -1.71753 GPRESSAVG: 45375000 58.1174 28.7556 18.3727 30.0043 -55.3736 -25.3966 18.7792 -22.9632 -0.443071 TIMING: 45375000 CPU: 37606.7, 0.00838383/step Wall: 37606.7, 0.00838383/step, 10.7709 hours remaining, 3851.535156 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: 45375000 1831.8550 10386.2303 6934.1256 85.5269 -67554.9040 -636.5863 0.0000 0.0000 21880.5055 -27073.2471 309.2045 -48953.7525 -26910.7294 309.6036 305.6952 302.4058 310655.0431 1.1923 0.7669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45375000 WRITING COORDINATES TO DCD FILE AT STEP 45375000 WRITING COORDINATES TO RESTART FILE AT STEP 45375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45375500 -81.8932 -513.903 54.2959 -513.903 -432.424 -139.546 54.2959 -139.546 555.04 GPRESSURE: 45375500 -79.218 -416.594 -106.478 -339.013 -374.35 -216.04 54.0673 -245.856 628.235 PRESSAVG: 45375500 -42.7821 16.2099 -62.3725 16.2099 38.0481 8.00505 -62.3725 8.00505 10.9717 GPRESSAVG: 45375500 -43.7652 14.0815 -60.6703 17.6851 37.5415 8.25667 -62.2258 9.25608 9.27228 TIMING: 45375500 CPU: 37610.9, 0.00835476/step Wall: 37610.9, 0.00835476/step, 10.7324 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45375500 1853.8667 10525.2044 6834.9949 87.4631 -67682.8617 -643.9841 0.0000 0.0000 21971.2695 -27054.0473 310.4871 -49025.3168 -26885.5801 311.4260 13.5744 58.2223 312434.2786 2.0792 1.0162 PRESSURE: 45376000 252.447 170.878 -109.322 170.878 -300.772 54.942 -109.322 54.942 383.272 GPRESSURE: 45376000 394.843 -15.0384 -93.3804 -43.2617 -218.187 134.806 -20.4751 18.3321 224.133 PRESSAVG: 45376000 -41.2188 -2.52772 -21.1749 -2.52772 38.7854 -6.5283 -21.1749 -6.5283 -17.1616 GPRESSAVG: 45376000 -40.5184 -2.72864 -22.2574 -1.60189 40.1345 -6.52202 -19.0263 -4.83961 -16.9581 TIMING: 45376000 CPU: 37615, 0.00830737/step Wall: 37615, 0.00830737/step, 10.6704 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45376000 1863.9718 10343.0318 6888.2747 77.3502 -67607.2725 -627.8586 0.0000 0.0000 21893.5667 -27168.9359 309.3890 -49062.5027 -27004.3857 310.0434 111.6488 133.5965 311679.7233 -6.5317 -5.7807 LDB: ============= START OF LOAD BALANCING ============== 37619.8 LDB: ============== END OF LOAD BALANCING =============== 37619.8 LDB: =============== DONE WITH MIGRATION ================ 37619.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37620.1 LDB: Largest compute 952 load 0.038583 is 13.0% of average load 0.297079 LDB: Average compute 0.010216 is 3.4% of average load 0.297079 LDB: TIME 37620.1 LOAD: AVG 0.297079 MAX 0.326982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37620.1 LOAD: AVG 0.297079 MAX 0.326982 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37620.1 LOAD: AVG 0.297079 MAX 0.313305 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37620.1 LDB: =============== DONE WITH MIGRATION ================ 37620.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45376500 0.569031 247.295 19.4153 247.295 6.75435 368.963 19.4153 368.963 -1023.24 GPRESSURE: 45376500 140.988 195.475 5.46507 132.334 -180.41 455.856 397.695 551.486 -951.671 PRESSAVG: 45376500 35.2355 -1.63395 -13.834 -1.63395 64.7303 16.0111 -13.834 16.0111 -6.14623 GPRESSAVG: 45376500 33.5531 0.652767 -13.1847 -0.626656 64.6103 15.473 -14.3103 15.3663 -4.528 TIMING: 45376500 CPU: 37619.2, 0.00839486/step Wall: 37619.2, 0.00839486/step, 10.7816 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45376500 1863.3275 10479.6289 6941.7789 92.0340 -67664.7880 -775.2025 0.0000 0.0000 22070.5370 -26992.6841 311.8899 -49063.2212 -26819.2248 311.8161 -338.6390 -330.3645 311444.6859 31.2732 31.2118 PRESSURE: 45377000 -402.773 -31.1898 -200.193 -31.1898 150.627 -280.831 -200.193 -280.831 285.199 GPRESSURE: 45377000 -385.441 -16.6058 -249.468 -35.8253 257.812 -432.217 -111.829 -104.896 192.126 PRESSAVG: 45377000 -34.2544 27.3939 -44.6277 27.3939 22.5952 83.9407 -44.6277 83.9407 -10.3639 GPRESSAVG: 45377000 -33.4781 26.3298 -43.4842 27.1091 25.5289 84.5967 -43.3686 84.583 -12.7005 TIMING: 45377000 CPU: 37623.4, 0.00836111/step Wall: 37623.4, 0.00836111/step, 10.7371 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45377000 1865.2611 10354.8911 6901.0409 84.9362 -67514.8648 -705.4144 0.0000 0.0000 21829.8575 -27184.2923 308.4887 -49014.1498 -27014.9574 310.4901 11.0175 21.4990 312657.9094 -7.3410 -6.8832 PRESSURE: 45377500 -375.584 92.043 -501.829 92.043 0.901663 -527.925 -501.829 -527.925 -547.992 GPRESSURE: 45377500 -413.716 20.0623 -351.573 11.1936 -120.076 -469.721 -473.969 -368.574 -355.591 PRESSAVG: 45377500 -34.9832 -50.8182 -27.9217 -50.8182 51.1472 -4.68544 -27.9217 -4.68544 -2.0729 GPRESSAVG: 45377500 -34.6501 -51.335 -28.6682 -50.4354 53.9889 -6.23229 -30.2934 -3.99257 -1.91067 TIMING: 45377500 CPU: 37627.6, 0.00834882/step Wall: 37627.6, 0.00834882/step, 10.7201 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45377500 1930.6724 10373.8399 6905.6211 74.7505 -67632.1963 -704.4881 0.0000 0.0000 21989.3383 -27062.4622 310.7424 -49051.8005 -26888.9784 311.2051 -307.5581 -296.4610 311768.6253 4.6970 5.8094 LDB: ============= START OF LOAD BALANCING ============== 37633.2 LDB: ============== END OF LOAD BALANCING =============== 37633.2 LDB: =============== DONE WITH MIGRATION ================ 37633.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37633.5 LDB: Largest compute 952 load 0.040271 is 13.5% of average load 0.298155 LDB: Average compute 0.010236 is 3.4% of average load 0.298155 LDB: TIME 37633.5 LOAD: AVG 0.298155 MAX 0.321106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37633.5 LOAD: AVG 0.298155 MAX 0.321106 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37633.5 LOAD: AVG 0.298155 MAX 0.314267 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37633.5 LDB: =============== DONE WITH MIGRATION ================ 37633.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45378000 30.5883 124.529 303.829 124.529 -97.7846 176.012 303.829 176.012 -375.624 GPRESSURE: 45378000 54.6364 -80.3888 212.2 279.21 -77.6132 133.61 225.793 18.3742 -361.088 PRESSAVG: 45378000 30.5979 38.5362 -6.76321 38.5362 -40.6202 -1.16472 -6.76321 -1.16472 -5.9239 GPRESSAVG: 45378000 30.6335 38.4213 -9.53905 40.0716 -42.9918 -2.70759 -5.04596 -0.969417 -5.82186 TIMING: 45378000 CPU: 37631.8, 0.00842807/step Wall: 37631.8, 0.00842807/step, 10.8207 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45378000 1835.1230 10356.4306 6902.3997 81.7167 -67644.7588 -735.0257 0.0000 0.0000 21911.5472 -27292.5673 309.6431 -49204.1146 -27121.6792 310.4276 -147.6069 -128.0217 310973.7862 -5.3154 -6.0600 PRESSURE: 45378500 43.4491 250.378 -11.6066 250.378 -423.295 228.208 -11.6066 228.208 132.553 GPRESSURE: 45378500 141.051 347.992 -31.9233 270.8 -468.525 217.869 -362.338 394.815 117.087 PRESSAVG: 45378500 1.75263 12.6886 18.2655 12.6886 -10.2848 18.9305 18.2655 18.9305 12.1181 GPRESSAVG: 45378500 3.00037 12.5599 20.8502 12.3059 -11.0625 16.792 15.935 17.1179 11.096 TIMING: 45378500 CPU: 37636, 0.00835112/step Wall: 37636, 0.00835112/step, 10.7208 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45378500 1877.6359 10231.3963 6913.0547 86.8198 -67869.3524 -694.2405 0.0000 0.0000 21997.6042 -27457.0820 310.8593 -49454.6862 -27288.2229 309.1757 -82.4312 -70.1291 311487.9941 1.1953 1.0113 PRESSURE: 45379000 50.454 28.77 -351.326 28.77 -541.123 -287.722 -351.326 -287.722 132.12 GPRESSURE: 45379000 137.261 227.76 -205.088 -71.8965 -554.014 -173.846 -343.444 -306.03 102.821 PRESSAVG: 45379000 40.8405 52.2349 24.0957 52.2349 -36.0205 12.2771 24.0957 12.2771 8.48962 GPRESSAVG: 45379000 41.6647 52.0161 23.4603 50.3022 -36.5248 14.5685 26.8343 13.271 8.64183 TIMING: 45379000 CPU: 37640.1, 0.00836843/step Wall: 37640.1, 0.00836843/step, 10.7418 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45379000 1808.6672 10367.0997 6907.1311 83.4491 -67576.6378 -846.0988 0.0000 0.0000 22036.7716 -27219.6179 311.4127 -49256.3895 -27051.3610 309.3195 -119.5166 -104.6440 310436.1166 4.4365 4.5939 PRESSURE: 45379500 264.892 -149.043 -109.084 -149.043 -231.541 -12.1045 -109.084 -12.1045 126.441 GPRESSURE: 45379500 290.923 -104.831 -3.86124 -137.703 -90.4296 -92.6666 -179.459 216.288 51.6608 PRESSAVG: 45379500 32.628 29.0974 -14.6612 29.0974 -4.29027 36.2526 -14.6612 36.2526 17.8479 GPRESSAVG: 45379500 34.0494 25.3243 -12.7041 29.3638 -4.4533 34.5543 -15.0233 35.0081 16.2987 TIMING: 45379500 CPU: 37644.3, 0.008355/step Wall: 37644.3, 0.008355/step, 10.7234 hours remaining, 3851.535156 MB of memory in use. ENERGY: 45379500 1927.6573 10364.1572 6906.1122 80.4436 -68099.3334 -542.6365 0.0000 0.0000 21884.9301 -27478.6695 309.2670 -49363.5996 -27311.0026 310.2349 53.2637 84.0515 309125.6168 15.3952 15.2983 LDB: ============= START OF LOAD BALANCING ============== 37646.6 LDB: ============== END OF LOAD BALANCING =============== 37646.6 LDB: =============== DONE WITH MIGRATION ================ 37646.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37646.9 LDB: Largest compute 952 load 0.041397 is 13.8% of average load 0.299268 LDB: Average compute 0.010285 is 3.4% of average load 0.299268 LDB: TIME 37646.9 LOAD: AVG 0.299268 MAX 0.319366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.54 MB LDB: TIME 37646.9 LOAD: AVG 0.299268 MAX 0.319366 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: TIME 37646.9 LOAD: AVG 0.299268 MAX 0.314236 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.54 MB LDB: ============== END OF LOAD BALANCING =============== 37646.9 LDB: =============== DONE WITH MIGRATION ================ 37646.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45380000 WRITING COORDINATES TO RESTART FILE AT STEP 45380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45380000 -303.964 75.9064 121.591 75.9064 63.1352 -399.602 121.591 -399.602 61.7798 GPRESSURE: 45380000 -182.415 -92.2233 71.1567 112.378 -10.4603 -242.081 374.565 -268.89 152.122 PRESSAVG: 45380000 -93.1855 25.0285 18.3467 25.0285 8.8726 -14.4508 18.3467 -14.4508 8.11592 GPRESSAVG: 45380000 -92.6009 25.6969 17.1296 26.185 9.10422 -12.2317 16.6641 -16.8405 7.84001 TIMING: 45380000 CPU: 37648.5, 0.00839771/step Wall: 37648.5, 0.00839772/step, 10.7771 hours remaining, 3851.671875 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: 45380000 1869.3282 10295.5865 6860.4130 81.2801 -67705.3611 -690.5773 0.0000 0.0000 22014.4886 -27274.8421 311.0979 -49289.3306 -27096.7781 310.2042 -59.6829 -13.5846 310838.7961 -25.3990 -25.2189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45380000 PRESSURE: 45380500 -345.194 -49.2926 109.625 -49.2926 -269.174 255.232 109.625 255.232 -321.713 GPRESSURE: 45380500 -220.677 -76.4256 -24.9818 -126.251 -420.412 415.833 -40.6921 33.2871 -218.494 PRESSAVG: 45380500 55.2679 -23.9932 33.3978 -23.9932 -33.3175 4.32941 33.3978 4.32941 -16.3193 GPRESSAVG: 45380500 57.5017 -24.5537 33.8283 -24.1587 -33.0535 4.14678 34.651 4.75629 -15.6571 TIMING: 45380500 CPU: 37652.7, 0.00843439/step Wall: 37652.7, 0.00843439/step, 10.823 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45380500 1867.5593 10444.5518 6973.7713 80.9133 -67832.2531 -791.5457 0.0000 0.0000 21982.0473 -27274.9558 310.6394 -49257.0031 -27099.4530 310.3470 -312.0267 -286.5273 310033.2484 1.8771 2.9304 PRESSURE: 45381000 -75.4881 -202.143 -191.107 -202.143 -307.509 50.9361 -191.107 50.9361 -69.3383 GPRESSURE: 45381000 -185.488 -210.442 -348.723 -187.963 -118.887 -45.8198 -169.832 76.9168 -104.381 PRESSAVG: 45381000 -5.31183 24.3773 26.8396 24.3773 -5.88946 7.05205 26.8396 7.05205 -8.44817 GPRESSAVG: 45381000 -5.79787 22.3229 27.3217 22.2294 -3.73042 6.66442 28.8611 6.9355 -9.74374 TIMING: 45381000 CPU: 37656.9, 0.00841564/step Wall: 37656.9, 0.00841564/step, 10.7977 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45381000 1870.9243 10502.3420 6889.2811 91.7569 -67621.8478 -862.7294 0.0000 0.0000 21966.7760 -27163.4969 310.4236 -49130.2729 -26994.0154 310.6783 -150.7784 -136.2522 311255.6952 -6.5498 -6.4240 LDB: ============= START OF LOAD BALANCING ============== 37660 LDB: ============== END OF LOAD BALANCING =============== 37660 LDB: =============== DONE WITH MIGRATION ================ 37660 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37660.4 LDB: Largest compute 3189 load 0.039926 is 13.4% of average load 0.298416 LDB: Average compute 0.010254 is 3.4% of average load 0.298416 LDB: TIME 37660.4 LOAD: AVG 0.298416 MAX 0.319083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37660.4 LOAD: AVG 0.298416 MAX 0.319083 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37660.4 LOAD: AVG 0.298416 MAX 0.314157 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37660.4 LDB: =============== DONE WITH MIGRATION ================ 37660.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45381500 112.621 -194.757 56.4138 -194.757 99.6788 -184.748 56.4138 -184.748 -573.569 GPRESSURE: 45381500 114.89 -136.904 69.9013 -222.254 69.6702 -26.1332 170.26 -127.851 -467.769 PRESSAVG: 45381500 77.1789 11.7694 -71.5649 11.7694 -24.385 -18.9003 -71.5649 -18.9003 -27.4705 GPRESSAVG: 45381500 77.448 13.2852 -68.7672 11.9269 -23.2783 -18.1303 -73.0884 -18.3441 -26.949 TIMING: 45381500 CPU: 37661.2, 0.00841829/step Wall: 37661.2, 0.00841829/step, 10.8 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45381500 1934.7334 10410.6537 6852.0922 93.6348 -68065.6950 -702.7751 0.0000 0.0000 21865.3757 -27611.9802 308.9907 -49477.3560 -27442.5169 309.8419 -120.4232 -94.4030 310507.7319 8.4411 9.0736 PRESSURE: 45382000 347.354 381.749 134.453 381.749 165.145 371.27 134.453 371.27 592.275 GPRESSURE: 45382000 570.66 167.917 93.4962 530.951 48.5088 292.356 -96.3837 337.25 502.1 PRESSAVG: 45382000 41.415 23.4379 -19.6284 23.4379 -1.27958 -38.9375 -19.6284 -38.9375 -4.4444 GPRESSAVG: 45382000 42.4299 22.058 -20.7802 23.2497 -2.03062 -39.2094 -19.7955 -41.3023 -3.63893 TIMING: 45382000 CPU: 37665.3, 0.00838163/step Wall: 37665.3, 0.00838163/step, 10.7518 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45382000 1818.0154 10438.6403 6913.3278 82.8930 -68105.0030 -470.9835 0.0000 0.0000 21770.6542 -27552.4557 307.6521 -49323.1100 -27386.5618 308.5263 368.2580 373.7561 309817.6101 11.8970 12.2535 PRESSURE: 45382500 260.322 -45.2122 252.408 -45.2122 -52.8079 164.982 252.408 164.982 274.95 GPRESSURE: 45382500 266.017 51.4919 233.444 166.851 -93.8906 -8.72393 416.794 -7.52832 300.983 PRESSAVG: 45382500 -0.42548 0.786121 49.2884 0.786121 4.43558 -38.0129 49.2884 -38.0129 -2.3824 GPRESSAVG: 45382500 -2.58576 0.515166 49.2748 2.76714 4.62403 -36.6613 48.6232 -37.3996 -2.18151 TIMING: 45382500 CPU: 37669.6, 0.0084035/step Wall: 37669.6, 0.0084035/step, 10.7787 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45382500 1835.7991 10253.9150 6931.0793 91.8452 -67711.6567 -747.9596 0.0000 0.0000 21981.3443 -27365.6335 310.6295 -49346.9778 -27191.4310 309.6109 160.8215 157.7031 309663.5224 0.5426 -0.0477 LDB: ============= START OF LOAD BALANCING ============== 37673.4 LDB: ============== END OF LOAD BALANCING =============== 37673.4 LDB: =============== DONE WITH MIGRATION ================ 37673.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37673.8 LDB: Largest compute 952 load 0.041727 is 14.0% of average load 0.298677 LDB: Average compute 0.010266 is 3.4% of average load 0.298677 LDB: TIME 37673.8 LOAD: AVG 0.298677 MAX 0.318487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37673.8 LOAD: AVG 0.298677 MAX 0.318487 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37673.8 LOAD: AVG 0.298677 MAX 0.314731 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37673.8 LDB: =============== DONE WITH MIGRATION ================ 37673.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45383000 -438.171 214.259 -83.6225 214.259 -602.489 -123.406 -83.6225 -123.406 -393.867 GPRESSURE: 45383000 -379.455 84.3055 -50.8314 159.82 -545.212 -115.737 -316.468 -210.02 -443.43 PRESSAVG: 45383000 19.7508 -39.1832 66.6613 -39.1832 -8.69813 13.6088 66.6613 13.6088 1.29091 GPRESSAVG: 45383000 17.5372 -40.1354 68.741 -40.5789 -9.1257 13.9982 63.8433 13.6025 4.61654 TIMING: 45383000 CPU: 37673.7, 0.00838298/step Wall: 37673.7, 0.00838298/step, 10.7512 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45383000 1898.9276 10417.6520 6880.5835 80.7383 -67272.5382 -874.5818 0.0000 0.0000 21789.5723 -27079.6464 307.9194 -48869.2187 -26908.4790 309.8218 -478.1755 -456.0323 310744.0148 4.1145 4.3427 PRESSURE: 45383500 289.14 -68.8075 -473.076 -68.8075 -201.047 117.665 -473.076 117.665 74.1243 GPRESSURE: 45383500 420.898 -56.9803 -579.078 -138.457 -189.925 -12.1579 -493.437 -21.9848 25.7483 PRESSAVG: 45383500 -61.5392 23.2872 10.1314 23.2872 10.1386 19.4793 10.1314 19.4793 6.40583 GPRESSAVG: 45383500 -60.7796 23.1269 9.81968 24.3194 9.28809 19.0816 13.7686 18.6163 6.8456 TIMING: 45383500 CPU: 37677.9, 0.00841008/step Wall: 37677.9, 0.00841008/step, 10.7848 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45383500 1796.6818 10322.5521 6842.9313 82.6083 -67533.1848 -692.4527 0.0000 0.0000 21985.0910 -27195.7730 310.6824 -49180.8641 -27016.6682 311.1428 54.0725 85.5738 310801.2656 -14.9982 -14.8820 PRESSURE: 45384000 -221.16 -36.9958 42.7677 -36.9958 -290.664 -376.417 42.7677 -376.417 -77.6918 GPRESSURE: 45384000 -200.001 86.7024 83.9189 -101.922 -333.543 -430.094 147.063 -235.886 93.9484 PRESSAVG: 45384000 -13.9131 -47.2546 -28.3613 -47.2546 17.6529 -26.6911 -28.3613 -26.6911 20.5693 GPRESSAVG: 45384000 -14.3858 -49.3158 -28.388 -46.6858 18.1085 -25.8848 -28.3107 -26.1486 21.4883 TIMING: 45384000 CPU: 37682.2, 0.00845051/step Wall: 37682.2, 0.00845051/step, 10.8354 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45384000 1799.6528 10303.4833 6918.3461 80.9917 -67603.8594 -804.9475 0.0000 0.0000 22103.3316 -27203.0012 312.3533 -49306.3328 -27026.9738 310.6913 -196.5056 -146.5317 310695.9872 8.1030 8.4037 LDB: ============= START OF LOAD BALANCING ============== 37686.9 LDB: ============== END OF LOAD BALANCING =============== 37686.9 LDB: =============== DONE WITH MIGRATION ================ 37686.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37687.3 LDB: Largest compute 131 load 0.041612 is 14.0% of average load 0.297989 LDB: Average compute 0.010247 is 3.4% of average load 0.297989 LDB: TIME 37687.3 LOAD: AVG 0.297989 MAX 0.317612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37687.3 LOAD: AVG 0.297989 MAX 0.317612 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37687.3 LOAD: AVG 0.297989 MAX 0.314227 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37687.3 LDB: =============== DONE WITH MIGRATION ================ 37687.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45384500 -312.437 26.8159 -397.839 26.8159 285.673 -149.594 -397.839 -149.594 -517.797 GPRESSURE: 45384500 -251.2 223.543 -391.467 -92.8663 310.954 -44.6951 -367.242 -213.688 -584.566 PRESSAVG: 45384500 -16.4701 -40.845 -28.1944 -40.845 28.7009 -38.3295 -28.1944 -38.3295 8.22798 GPRESSAVG: 45384500 -16.975 -39.0153 -29.7748 -40.2391 27.6235 -39.9764 -25.7936 -38.5212 9.20229 TIMING: 45384500 CPU: 37686.4, 0.00841427/step Wall: 37686.4, 0.00841427/step, 10.7878 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45384500 1881.9679 10393.4696 6920.4139 90.3272 -67750.0912 -726.7198 0.0000 0.0000 21814.5673 -27376.0650 308.2727 -49190.6323 -27211.0043 310.6778 -181.5207 -174.9375 310303.3876 6.8196 6.6169 WRITING COORDINATES TO DCD FILE AT STEP 45385000 WRITING COORDINATES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45385000 -469.801 -183.401 20.8499 -183.401 37.6985 428.944 20.8499 428.944 95.5619 GPRESSURE: 45385000 -325.692 -183.989 5.88452 -192.938 -35.3318 228.795 146.158 544.684 61.8039 PRESSAVG: 45385000 -50.6301 14.0301 -33.228 14.0301 35.5658 25.2401 -33.228 25.2401 -41.7183 GPRESSAVG: 45385000 -49.5812 15.0899 -32.0908 12.9265 33.7973 28.3118 -32.579 24.3996 -41.9032 TIMING: 45385000 CPU: 37690.6, 0.0084482/step Wall: 37690.6, 0.0084482/step, 10.8301 hours remaining, 3851.671875 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: 45385000 1865.7782 10568.5775 6891.6470 84.7787 -67945.7878 -699.9308 0.0000 0.0000 21924.4442 -27310.4931 309.8254 -49234.9373 -27139.8475 310.2481 -112.1803 -99.7400 310552.1624 -18.9275 -19.2290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45385000 PRESSURE: 45385500 -85.286 327.607 -39.0644 327.607 93.2211 44.1194 -39.0644 44.1194 450.291 GPRESSURE: 45385500 -13.0049 194.321 -117.218 169.328 188.182 70.8866 -179.224 95.1061 273.642 PRESSAVG: 45385500 25.4175 -15.5129 -12.9222 -15.5129 -25.8247 46.1771 -12.9222 46.1771 -5.5048 GPRESSAVG: 45385500 24.4557 -16.5273 -12.8055 -15.7109 -24.9929 46.7943 -14.5358 46.9098 -3.50433 TIMING: 45385500 CPU: 37694.9, 0.00852375/step Wall: 37694.9, 0.00852375/step, 10.9258 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45385500 1879.4787 10287.6317 6900.1867 90.3942 -67980.1769 -717.5825 0.0000 0.0000 21917.3332 -27622.7347 309.7249 -49540.0680 -27461.4024 309.3179 152.7419 149.6066 309437.8305 -1.9706 -1.3472 LDB: ============= START OF LOAD BALANCING ============== 37700.5 LDB: ============== END OF LOAD BALANCING =============== 37700.5 LDB: =============== DONE WITH MIGRATION ================ 37700.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37700.8 LDB: Largest compute 131 load 0.042854 is 14.4% of average load 0.297927 LDB: Average compute 0.010251 is 3.4% of average load 0.297927 LDB: TIME 37700.8 LOAD: AVG 0.297927 MAX 0.319293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37700.8 LOAD: AVG 0.297927 MAX 0.319293 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37700.8 LOAD: AVG 0.297927 MAX 0.314215 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37700.8 LDB: =============== DONE WITH MIGRATION ================ 37700.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45386000 155 79.6401 98.3224 79.6401 79.6779 116.08 98.3224 116.08 510.891 GPRESSURE: 45386000 122.699 172.039 150.194 35.5096 207.409 333.886 26.994 -7.78198 502.824 PRESSAVG: 45386000 -68.1216 9.08592 -44.143 9.08592 47.7888 7.38729 -44.143 7.38729 31.597 GPRESSAVG: 45386000 -68.1775 9.3154 -44.7866 11.1291 49.648 7.15129 -46.2746 6.90645 31.0161 TIMING: 45386000 CPU: 37699.1, 0.00841822/step Wall: 37699.1, 0.00841822/step, 10.7893 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45386000 1833.3050 10239.6097 6890.8364 79.8548 -67720.1362 -760.1360 0.0000 0.0000 22049.7483 -27386.9179 311.5961 -49436.6663 -27207.9067 309.3893 248.5232 277.6439 310119.8551 3.7547 4.1622 PRESSURE: 45386500 -420.56 -495.075 199.863 -495.075 -169.43 -270.537 199.863 -270.537 -56.7699 GPRESSURE: 45386500 -377.585 -381.836 65.4944 -373.939 -249.056 -346.344 254.883 -285.218 39.8068 PRESSAVG: 45386500 -50.1422 -8.46188 19.7905 -8.46188 82.4143 12.6018 19.7905 12.6018 6.42246 GPRESSAVG: 45386500 -50.7517 -8.42838 19.151 -9.58419 81.8044 13.4202 18.4309 13.7792 8.18907 TIMING: 45386500 CPU: 37703.3, 0.00838209/step Wall: 37703.3, 0.00838209/step, 10.7419 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45386500 1844.9467 10482.3881 6897.2874 71.7986 -67688.1729 -777.8281 0.0000 0.0000 21792.6518 -27376.9285 307.9630 -49169.5802 -27202.1885 309.7481 -215.5865 -195.6115 310237.4852 12.8982 13.0806 PRESSURE: 45387000 24.4503 61.5027 -169.878 61.5027 86.718 -140.565 -169.878 -140.565 -710.484 GPRESSURE: 45387000 -126.733 217.44 -125.649 147.238 124.719 -29.4982 -157.09 -262.184 -572.06 PRESSAVG: 45387000 -40.1468 -55.2965 36.8344 -55.2965 -27.6576 -46.6983 36.8344 -46.6983 25.4235 GPRESSAVG: 45387000 -40.0449 -56.0422 36.7514 -54.9237 -26.914 -45.8932 36.4037 -47.5766 25.0842 TIMING: 45387000 CPU: 37707.5, 0.0084579/step Wall: 37707.5, 0.0084579/step, 10.8379 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45387000 1837.4215 10339.3328 6848.7878 86.3388 -67858.0655 -603.9951 0.0000 0.0000 21755.8200 -27594.3598 307.4425 -49350.1798 -27432.0452 309.1709 -199.7720 -191.3582 311812.7628 -14.1270 -13.9583 PRESSURE: 45387500 -584.781 18.4349 -144.776 18.4349 -391.154 -144.08 -144.776 -144.08 -331.008 GPRESSURE: 45387500 -416.165 -162.803 -311.684 204.291 -369.916 26.4802 -84.0412 -203.217 -469.163 PRESSAVG: 45387500 -73.4973 -14.7099 -32.249 -14.7099 79.5497 -3.81677 -32.249 -3.81677 27.7414 GPRESSAVG: 45387500 -75.0896 -15.0963 -31.185 -13.3004 79.0971 -2.92964 -33.374 -4.75679 28.6956 TIMING: 45387500 CPU: 37711.7, 0.00847562/step Wall: 37711.7, 0.00847562/step, 10.8594 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45387500 1879.2799 10332.7072 6896.2258 82.0569 -67710.1671 -693.5907 0.0000 0.0000 21984.4626 -27229.0254 310.6735 -49213.4880 -27057.7449 309.4842 -435.6478 -418.4147 312203.8047 11.2646 10.9011 LDB: ============= START OF LOAD BALANCING ============== 37714 LDB: ============== END OF LOAD BALANCING =============== 37714 LDB: =============== DONE WITH MIGRATION ================ 37714 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37714.3 LDB: Largest compute 131 load 0.043686 is 14.7% of average load 0.297017 LDB: Average compute 0.010216 is 3.4% of average load 0.297017 LDB: TIME 37714.3 LOAD: AVG 0.297017 MAX 0.321936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37714.3 LOAD: AVG 0.297017 MAX 0.321936 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37714.3 LOAD: AVG 0.297017 MAX 0.313285 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37714.3 LDB: =============== DONE WITH MIGRATION ================ 37714.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45388000 -37.9941 -61.7556 -328.803 -61.7556 122.42 -277.7 -328.803 -277.7 586.274 GPRESSURE: 45388000 -41.065 78.1715 -214.702 -43.2375 291.69 -102.962 -289.438 -422.544 470.504 PRESSAVG: 45388000 -89.9245 -23.3823 -48.4796 -23.3823 67.2839 -50.5321 -48.4796 -50.5321 -4.48673 GPRESSAVG: 45388000 -89.889 -23.8406 -49.692 -22.5181 67.416 -50.4289 -48.0571 -48.3612 -5.06514 TIMING: 45388000 CPU: 37716, 0.00847001/step Wall: 37716, 0.00847001/step, 10.851 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45388000 1814.0366 10231.2538 6890.6150 78.0903 -67586.7252 -698.3327 0.0000 0.0000 21913.0654 -27357.9968 309.6646 -49271.0622 -27194.0531 309.8338 223.5668 240.3764 311742.1537 -9.0424 -9.1794 PRESSURE: 45388500 171.298 221.129 736.455 221.129 -37.8586 -261.152 736.455 -261.152 93.7885 GPRESSURE: 45388500 161.256 162.883 726.519 108.406 80.0465 -316.136 794.693 -51.8525 20.7546 PRESSAVG: 45388500 -21.4098 52.6231 26.7113 52.6231 -5.1116 -6.63217 26.7113 -6.63217 -30.3795 GPRESSAVG: 45388500 -19.4694 51.7804 26.8191 52.192 -6.08582 -6.35551 26.0036 -7.45907 -30.2174 TIMING: 45388500 CPU: 37720.2, 0.00839304/step Wall: 37720.2, 0.00839304/step, 10.7513 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45388500 1826.8422 10324.3280 6875.7180 87.4563 -67707.7571 -576.6262 0.0000 0.0000 22105.1242 -27064.9147 312.3787 -49170.0389 -26890.7508 309.4222 75.7425 87.3524 312028.7600 -18.9670 -18.5909 PRESSURE: 45389000 101.171 14.8255 133.318 14.8255 -126.942 -20.8624 133.318 -20.8624 -161.779 GPRESSURE: 45389000 120.142 116.813 118.664 76.4558 -51.2772 44.1423 129.852 145.491 -170.341 PRESSAVG: 45389000 -18.9721 17.6374 -38.7942 17.6374 6.59281 -58.3423 -38.7942 -58.3423 26.9025 GPRESSAVG: 45389000 -19.1468 17.6561 -38.1259 18.9743 4.74435 -56.4932 -39.714 -56.5586 27.2843 TIMING: 45389000 CPU: 37724.4, 0.00840079/step Wall: 37724.4, 0.00840078/step, 10.76 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45389000 1848.3896 10356.9826 6906.9599 93.0504 -67838.0761 -531.6326 0.0000 0.0000 22058.8710 -27105.4553 311.7250 -49164.3262 -26935.4599 310.5683 -62.5171 -33.8255 312389.4410 4.8411 4.2939 LDB: ============= START OF LOAD BALANCING ============== 37727.4 LDB: ============== END OF LOAD BALANCING =============== 37727.4 LDB: =============== DONE WITH MIGRATION ================ 37727.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37727.8 LDB: Largest compute 131 load 0.041584 is 14.0% of average load 0.296476 LDB: Average compute 0.010178 is 3.4% of average load 0.296476 LDB: TIME 37727.8 LOAD: AVG 0.296476 MAX 0.322802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37727.8 LOAD: AVG 0.296476 MAX 0.322802 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37727.8 LOAD: AVG 0.296476 MAX 0.31237 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37727.8 LDB: =============== DONE WITH MIGRATION ================ 37727.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45389500 -320.123 17.4645 -88.7489 17.4645 413.874 -158.649 -88.7489 -158.649 -259.834 GPRESSURE: 45389500 -263.884 167.481 -329.265 99.4328 385.104 -62.4382 9.06817 11.973 -116.76 PRESSAVG: 45389500 53.1617 4.69366 -33.8733 4.69366 36.0092 -39.1324 -33.8733 -39.1324 -22.3186 GPRESSAVG: 45389500 52.5313 5.68806 -32.5942 5.71294 35.2802 -39.0401 -33.9419 -40.8824 -21.6799 TIMING: 45389500 CPU: 37728.6, 0.00842543/step Wall: 37728.6, 0.00842543/step, 10.7904 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45389500 1859.8534 10375.0906 6945.7824 87.6554 -67910.8443 -596.8630 0.0000 0.0000 22138.4450 -27100.8804 312.8495 -49239.3254 -26925.8958 310.6669 -55.3612 1.4870 310627.9778 22.2841 22.0439 WRITING COORDINATES TO DCD FILE AT STEP 45390000 WRITING COORDINATES TO RESTART FILE AT STEP 45390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45390000 -521.001 5.11418 740.914 5.11418 -989.349 -53.6913 740.914 -53.6913 -176.347 GPRESSURE: 45390000 -670.657 16.7224 658.171 -168.878 -906.564 8.47439 674.358 -164.642 -55.7035 PRESSAVG: 45390000 -77.1513 26.5158 -47.0153 26.5158 47.024 22.2663 -47.0153 22.2663 0.383203 GPRESSAVG: 45390000 -75.5502 27.8834 -48.2606 25.898 48.184 22.244 -48.2933 23.1022 -1.593 TIMING: 45390000 CPU: 37732.8, 0.00846707/step Wall: 37732.8, 0.00846707/step, 10.8426 hours remaining, 3851.671875 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: 45390000 1895.8244 10457.1319 6903.6424 80.1150 -67531.3979 -901.6307 0.0000 0.0000 21896.5580 -27199.7570 309.4313 -49096.3149 -27026.6385 311.7853 -562.2323 -544.3081 311262.5638 -9.9147 -9.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45390000 PRESSURE: 45390500 -542.484 -7.0435 167.574 -7.0435 -168.224 -2.64374 167.574 -2.64374 191.11 GPRESSURE: 45390500 -363.65 -54.4191 177.358 35.1738 -189.117 -105.966 328.702 249.634 87.6219 PRESSAVG: 45390500 -32.9081 27.032 -10.5885 27.032 21.9718 -21.694 -10.5885 -21.694 14.7155 GPRESSAVG: 45390500 -31.6467 25.7006 -11.3558 29.1454 22.3466 -20.6999 -9.2754 -20.0452 16.4871 TIMING: 45390500 CPU: 37737, 0.00846822/step Wall: 37737, 0.00846822/step, 10.8429 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45390500 1803.8931 10462.1566 6938.1442 93.4501 -67753.5681 -776.6276 0.0000 0.0000 22069.9924 -27162.5594 311.8822 -49232.5518 -26986.8732 310.3617 -173.1992 -155.0482 310812.0701 1.2597 2.3957 LDB: ============= START OF LOAD BALANCING ============== 37741 LDB: ============== END OF LOAD BALANCING =============== 37741 LDB: =============== DONE WITH MIGRATION ================ 37741 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37741.3 LDB: Largest compute 140 load 0.040197 is 13.4% of average load 0.299368 LDB: Average compute 0.010307 is 3.4% of average load 0.299368 LDB: TIME 37741.3 LOAD: AVG 0.299368 MAX 0.321243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37741.3 LOAD: AVG 0.299368 MAX 0.321243 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37741.3 LOAD: AVG 0.299368 MAX 0.315669 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37741.3 LDB: =============== DONE WITH MIGRATION ================ 37741.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45391000 -194.465 -93.483 15.3122 -93.483 262.244 145.128 15.3122 145.128 -582.872 GPRESSURE: 45391000 37.6033 81.8334 -18.9325 -79.8568 103.641 78.8055 71.8414 62.9186 -634.598 PRESSAVG: 45391000 10.9884 -12.4846 48.4886 -12.4846 58.1854 -26.2379 48.4886 -26.2379 -7.99488 GPRESSAVG: 45391000 11.8824 -10.481 48.9051 -13.1534 58.1822 -25.6611 44.8955 -27.401 -10.1663 TIMING: 45391000 CPU: 37741.3, 0.0084601/step Wall: 37741.3, 0.0084601/step, 10.8313 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45391000 1902.2604 10415.0768 6912.9071 78.3001 -67865.2885 -620.0664 0.0000 0.0000 21679.1993 -27497.6111 306.3597 -49176.8105 -27330.0170 310.9353 -171.6976 -164.4514 310067.8630 20.3930 19.9661 PRESSURE: 45391500 -728.924 -590.194 164.869 -590.194 2.47275 -23.6821 164.869 -23.6821 227.846 GPRESSURE: 45391500 -552.901 -224.551 89.3508 -411.385 39.002 -156.955 310.024 -85.3185 78.6789 PRESSAVG: 45391500 -6.43219 5.52179 -19.2216 5.52179 -9.83096 -44.2173 -19.2216 -44.2173 -23.9147 GPRESSAVG: 45391500 -6.77415 6.69631 -20.6707 5.69704 -10.1726 -45.6476 -19.3054 -44.5124 -23.6316 TIMING: 45391500 CPU: 37745.5, 0.00837899/step Wall: 37745.5, 0.00837899/step, 10.7263 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45391500 1829.0568 10215.8238 6916.8805 98.0092 -67598.4962 -808.2797 0.0000 0.0000 21877.8654 -27469.1402 309.1672 -49347.0056 -27294.5046 309.7585 -166.2018 -145.0734 311155.5309 -13.3926 -13.5261 PRESSURE: 45392000 639.453 -177.442 174.749 -177.442 455.936 -54.7988 174.749 -54.7988 179.333 GPRESSURE: 45392000 520.316 -63.4716 127.665 -1.1867 461.136 -300.862 96.0576 119.115 332.644 PRESSAVG: 45392000 8.30776 31.2281 -9.30198 31.2281 -16.3383 28.6268 -9.30198 28.6268 -5.98175 GPRESSAVG: 45392000 8.0074 28.1613 -9.09468 31.7422 -15.8577 28.2309 -9.8501 31.8259 -5.37426 TIMING: 45392000 CPU: 37749.7, 0.00841088/step Wall: 37749.7, 0.00841088/step, 10.7659 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45392000 1874.4209 10351.2664 6928.3899 76.4611 -67865.2082 -648.1943 0.0000 0.0000 21957.6889 -27325.1753 310.2952 -49282.8642 -27146.3523 309.7491 424.9075 438.0322 310108.6481 -4.6708 -4.4082 LDB: ============= START OF LOAD BALANCING ============== 37754.4 LDB: ============== END OF LOAD BALANCING =============== 37754.4 LDB: =============== DONE WITH MIGRATION ================ 37754.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37754.7 LDB: Largest compute 754 load 0.038412 is 12.9% of average load 0.297573 LDB: Average compute 0.010220 is 3.4% of average load 0.297573 LDB: TIME 37754.7 LOAD: AVG 0.297573 MAX 0.325352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37754.7 LOAD: AVG 0.297573 MAX 0.325352 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37754.7 LOAD: AVG 0.297573 MAX 0.313562 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37754.8 LDB: =============== DONE WITH MIGRATION ================ 37754.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45392500 118.172 -100.103 -147.535 -100.103 248.08 101.942 -147.535 101.942 -146.19 GPRESSURE: 45392500 256.155 63.2142 -268.048 -286.017 299.104 137.583 -255.801 95.4136 -236.793 PRESSAVG: 45392500 41.8426 29.6717 10.3875 29.6717 15.5381 25.8065 10.3875 25.8065 15.0572 GPRESSAVG: 45392500 40.2621 27.9251 9.98535 27.839 15.3273 27.5935 10.4292 24.3941 14.4888 TIMING: 45392500 CPU: 37753.9, 0.00838099/step Wall: 37753.9, 0.00838099/step, 10.7265 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45392500 1847.0024 10403.0799 6878.8566 75.6484 -67927.1283 -644.5057 0.0000 0.0000 21840.9307 -27526.1159 308.6452 -49367.0466 -27356.1550 309.1028 73.3541 106.1552 309908.9740 24.1460 23.3594 PRESSURE: 45393000 702.206 260.15 -384.86 260.15 230.73 -125.636 -384.86 -125.636 748.15 GPRESSURE: 45393000 779.606 323.146 -239.779 246.259 210.514 -2.63839 -426.816 -65.5822 779.746 PRESSAVG: 45393000 64.0088 -5.95439 4.33121 -5.95439 -20.9756 -14.1253 4.33121 -14.1253 24.7624 GPRESSAVG: 45393000 65.1131 -7.66321 5.64808 -6.13893 -22.8099 -14.107 3.68686 -11.8378 24.535 TIMING: 45393000 CPU: 37758.1, 0.00838958/step Wall: 37758.1, 0.00838957/step, 10.7363 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45393000 1872.5291 10425.7361 6862.5957 97.7672 -68014.1560 -466.5822 0.0000 0.0000 21998.9027 -27223.2073 310.8776 -49222.1100 -27059.8855 311.1176 560.3621 589.9549 310066.4132 22.5986 22.2794 PRESSURE: 45393500 154.809 177.513 64.5955 177.513 365.143 -35.6908 64.5955 -35.6908 -361.877 GPRESSURE: 45393500 149.337 47.5052 60.2988 187.001 311.826 -9.97618 -67.6497 45.5413 -231.95 PRESSAVG: 45393500 -4.77883 -20.3031 30.4725 -20.3031 -17.6821 0.128851 30.4725 0.128851 2.61941 GPRESSAVG: 45393500 -5.33867 -21.0521 32.1027 -18.4671 -17.6093 2.08466 29.1894 -0.849021 1.09886 TIMING: 45393500 CPU: 37762.3, 0.00845217/step Wall: 37762.3, 0.00845218/step, 10.8153 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45393500 1902.3946 10348.4808 6882.6206 85.8795 -67651.8080 -668.1392 0.0000 0.0000 21942.4151 -27158.1566 310.0793 -49100.5717 -26998.5587 310.3688 52.6915 76.4042 311077.9518 -6.6138 -7.2830 LDB: ============= START OF LOAD BALANCING ============== 37767.9 LDB: ============== END OF LOAD BALANCING =============== 37767.9 LDB: =============== DONE WITH MIGRATION ================ 37767.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37768.2 LDB: Largest compute 754 load 0.038488 is 13.0% of average load 0.296520 LDB: Average compute 0.010205 is 3.4% of average load 0.296520 LDB: TIME 37768.2 LOAD: AVG 0.29652 MAX 0.322212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37768.2 LOAD: AVG 0.29652 MAX 0.322212 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37768.2 LOAD: AVG 0.29652 MAX 0.312668 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37768.2 LDB: =============== DONE WITH MIGRATION ================ 37768.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45394000 -525.331 -93.4651 -244.843 -93.4651 -729.645 -447.657 -244.843 -447.657 -706.822 GPRESSURE: 45394000 -544.886 -108.239 -286.378 60.997 -570.288 -546.34 -219.793 -213.376 -797.336 PRESSAVG: 45394000 31.4667 -9.05988 -18.0642 -9.05988 -37.6356 -27.854 -18.0642 -27.854 4.42229 GPRESSAVG: 45394000 30.5872 -6.51238 -17.5909 -7.72162 -35.6652 -28.3554 -19.3124 -28.0826 3.5972 TIMING: 45394000 CPU: 37766.5, 0.00843372/step Wall: 37766.5, 0.00843372/step, 10.7905 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45394000 1887.8891 10331.0591 6910.0254 85.6006 -67817.6902 -559.7376 0.0000 0.0000 21845.9715 -27316.8821 308.7165 -49162.8537 -27135.3604 310.2961 -653.9328 -637.5037 312365.3902 -0.5822 -0.4936 PRESSURE: 45394500 328.872 -157.718 -48.3572 -157.718 366.914 1.37307 -48.3572 1.37307 852.353 GPRESSURE: 45394500 524.26 -115.505 92.1877 -198.711 335.53 75.5503 -84.7515 -37.0521 771.944 PRESSAVG: 45394500 41.0529 -36.6171 28.6688 -36.6171 21.0433 -24.4522 28.6688 -24.4522 -19.0744 GPRESSAVG: 45394500 41.7824 -36.8247 28.8768 -37.2918 21.3876 -24.227 29.1141 -24.444 -19.3468 TIMING: 45394500 CPU: 37770.7, 0.00837295/step Wall: 37770.7, 0.00837295/step, 10.7116 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45394500 1820.5723 10418.7408 6891.8464 84.9459 -67748.2935 -620.5983 0.0000 0.0000 21975.5517 -27177.2348 310.5476 -49152.7864 -27010.1474 310.5995 516.0462 543.9112 310572.5837 14.3406 14.6077 WRITING COORDINATES TO DCD FILE AT STEP 45395000 WRITING COORDINATES TO RESTART FILE AT STEP 45395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45395000 -263.738 -112.793 25.8019 -112.793 -294.703 -49.9254 25.8019 -49.9254 -101.116 GPRESSURE: 45395000 -218.026 -7.97045 176.327 -134.031 -286.318 81.294 217.133 -169.261 -164.08 PRESSAVG: 45395000 -20.019 17.3625 -1.6632 17.3625 4.39217 -69.7454 -1.6632 -69.7454 2.73872 GPRESSAVG: 45395000 -19.0771 20.1351 -3.24669 14.5503 3.84151 -69.5345 -1.72448 -69.1958 2.01699 TIMING: 45395000 CPU: 37774.9, 0.00838483/step Wall: 37774.9, 0.00838483/step, 10.7256 hours remaining, 3851.671875 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: 45395000 1843.6203 10412.4951 6874.8665 97.5234 -67807.8854 -572.8556 0.0000 0.0000 21996.7260 -27155.5098 310.8468 -49152.2358 -26989.9665 311.1782 -219.8523 -222.8080 311262.3171 -4.2960 -4.4062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45395000 PRESSURE: 45395500 -868.906 310.273 116.349 310.273 -306.84 -377.091 116.349 -377.091 -716.694 GPRESSURE: 45395500 -718.714 216.354 52.9759 134.883 -373.191 -534.343 162.051 -187.127 -767.188 PRESSAVG: 45395500 2.2434 39.0093 -19.5192 39.0093 39.0215 -48.2825 -19.5192 -48.2825 22.7294 GPRESSAVG: 45395500 1.96537 39.511 -18.7376 40.3221 39.4582 -47.5337 -21.8714 -46.164 22.0217 TIMING: 45395500 CPU: 37779.1, 0.0084074/step Wall: 37779.1, 0.0084074/step, 10.7533 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45395500 1914.2567 10356.6841 6867.7100 76.2521 -67720.3609 -710.5355 0.0000 0.0000 21827.8321 -27388.1613 308.4601 -49215.9934 -27217.5296 309.9249 -630.8134 -619.6979 310733.2676 21.3314 21.1484 LDB: ============= START OF LOAD BALANCING ============== 37781.3 LDB: ============== END OF LOAD BALANCING =============== 37781.3 LDB: =============== DONE WITH MIGRATION ================ 37781.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37781.6 LDB: Largest compute 754 load 0.039874 is 13.4% of average load 0.297827 LDB: Average compute 0.010257 is 3.4% of average load 0.297827 LDB: TIME 37781.7 LOAD: AVG 0.297827 MAX 0.32595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37781.7 LOAD: AVG 0.297827 MAX 0.32595 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37781.7 LOAD: AVG 0.297827 MAX 0.313761 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37781.7 LDB: =============== DONE WITH MIGRATION ================ 37781.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45396000 -406.242 50.539 -387.661 50.539 -10.0058 -277.597 -387.661 -277.597 -484.102 GPRESSURE: 45396000 -231.349 190.39 -433.733 58.1465 -142.094 -124.17 -11.5638 -184.951 -490.409 PRESSAVG: 45396000 37.5003 -38.0734 -36.8937 -38.0734 -31.7924 4.58048 -36.8937 4.58048 3.89821 GPRESSAVG: 45396000 39.143 -39.1016 -37.0639 -36.0685 -30.931 3.31497 -33.4278 3.49489 4.07472 TIMING: 45396000 CPU: 37783.3, 0.00840571/step Wall: 37783.3, 0.00840571/step, 10.75 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45396000 1914.5681 10238.5076 6920.6144 84.2163 -67947.4884 -549.4799 0.0000 0.0000 21800.7477 -27538.3141 308.0774 -49339.0618 -27372.0617 309.1742 -300.1165 -287.9508 311289.5907 3.2020 4.0956 PRESSURE: 45396500 708.786 -142.141 98.8589 -142.141 196.962 116.73 98.8589 116.73 667.676 GPRESSURE: 45396500 859.878 -61.1716 97.7066 14.0276 312.483 254.068 70.1663 16.2524 548.913 PRESSAVG: 45396500 37.8067 26.0867 10.5059 26.0867 -71.704 -12.6372 10.5059 -12.6372 -2.79364 GPRESSAVG: 45396500 39.2002 27.6149 9.98434 23.265 -73.7058 -13.0471 11.0664 -13.7865 -3.05075 TIMING: 45396500 CPU: 37787.5, 0.00841875/step Wall: 37787.5, 0.00841875/step, 10.7655 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45396500 1807.3066 10220.4589 6943.4448 78.0921 -67722.7833 -681.8712 0.0000 0.0000 21844.6411 -27510.7110 308.6977 -49355.3521 -27333.5330 308.5050 524.4744 573.7579 309614.0885 -12.2303 -12.5188 PRESSURE: 45397000 177.467 -15.6453 294.907 -15.6453 67.6452 247.508 294.907 247.508 -13.31 GPRESSURE: 45397000 45.8903 -64.181 260.848 156.952 227.44 359.898 214.589 168.467 37.0841 PRESSAVG: 45397000 74.8298 -36.4617 -15.251 -36.4617 -15.3374 25.3375 -15.251 25.3375 12.6609 GPRESSAVG: 45397000 73.6349 -37.4705 -14.0618 -35.2729 -14.7835 24.9529 -15.2476 23.8204 14.182 TIMING: 45397000 CPU: 37791.7, 0.00840316/step Wall: 37791.7, 0.00840316/step, 10.7444 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45397000 1878.8588 10290.2088 6864.0504 81.0974 -67845.7571 -625.2949 0.0000 0.0000 21805.9369 -27550.8997 308.1507 -49356.8366 -27386.4011 309.8668 77.2673 103.4714 310399.5998 24.0511 24.3445 LDB: ============= START OF LOAD BALANCING ============== 37794.8 LDB: ============== END OF LOAD BALANCING =============== 37794.8 LDB: =============== DONE WITH MIGRATION ================ 37794.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37795.1 LDB: Largest compute 952 load 0.040010 is 13.4% of average load 0.298236 LDB: Average compute 0.010250 is 3.4% of average load 0.298236 LDB: TIME 37795.1 LOAD: AVG 0.298236 MAX 0.322106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37795.1 LOAD: AVG 0.298236 MAX 0.322106 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37795.1 LOAD: AVG 0.298236 MAX 0.313991 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37795.1 LDB: =============== DONE WITH MIGRATION ================ 37795.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45397500 -565.526 -14.5643 211.37 -14.5643 -83.7115 263.55 211.37 263.55 -682.931 GPRESSURE: 45397500 -597.679 -71.9398 176.93 220.151 88.6022 194.078 237.942 207.911 -811.048 PRESSAVG: 45397500 43.8728 -10.3652 47.8333 -10.3652 -4.0641 30.1369 47.8333 30.1369 -3.0131 GPRESSAVG: 45397500 43.759 -8.49243 50.0504 -8.90938 -3.25961 27.1807 48.4559 29.9249 -2.61748 TIMING: 45397500 CPU: 37795.9, 0.00840308/step Wall: 37795.9, 0.00840308/step, 10.7431 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45397500 1933.6339 10390.0680 6889.0865 77.4101 -67552.5681 -824.0671 0.0000 0.0000 21869.7314 -27216.7054 309.0522 -49086.4368 -27037.0733 309.4470 -444.0561 -440.0414 310723.1654 12.2652 12.6273 PRESSURE: 45398000 315.024 117.893 -78.6336 117.893 33.3219 156.263 -78.6336 156.263 -76.366 GPRESSURE: 45398000 375.559 11.8734 55.5414 205.525 180.335 -9.49387 -33.233 199.831 -229.32 PRESSAVG: 45398000 59.8723 18.1909 -19.5971 18.1909 -9.08641 3.06047 -19.5971 3.06047 -19.9169 GPRESSAVG: 45398000 61.8389 17.5758 -21.5748 16.345 -7.89291 3.34697 -19.3425 3.07584 -20.5008 TIMING: 45398000 CPU: 37800.1, 0.00840585/step Wall: 37800.1, 0.00840585/step, 10.7455 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45398000 1821.8232 10324.2008 6885.5996 76.0840 -67880.2085 -583.6730 0.0000 0.0000 21892.7697 -27463.4041 309.3778 -49356.1738 -27297.8164 309.8782 90.6600 108.8582 309418.2767 10.2897 11.1484 PRESSURE: 45398500 -137.383 247.752 465.756 247.752 -195.094 165.985 465.756 165.985 -128.197 GPRESSURE: 45398500 -20.4113 426.998 325.389 300.442 -151.812 119.696 297.641 101.77 -172.421 PRESSAVG: 45398500 52.7739 -9.2248 -18.1987 -9.2248 9.99881 -77.0499 -18.1987 -77.0499 -2.34054 GPRESSAVG: 45398500 51.4145 -9.78725 -18.6985 -7.24376 9.40996 -78.9853 -19.2605 -76.1344 -4.06768 TIMING: 45398500 CPU: 37804.3, 0.00836093/step Wall: 37804.3, 0.00836093/step, 10.6869 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45398500 1882.5148 10360.7929 6923.6602 89.8033 -67625.3826 -848.5157 0.0000 0.0000 21842.8036 -27374.3236 308.6717 -49217.1272 -27209.4042 308.5635 -153.5579 -114.8816 310778.4226 20.1441 18.9189 LDB: ============= START OF LOAD BALANCING ============== 37808.2 LDB: ============== END OF LOAD BALANCING =============== 37808.2 LDB: =============== DONE WITH MIGRATION ================ 37808.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37808.5 LDB: Largest compute 138 load 0.040091 is 13.4% of average load 0.298490 LDB: Average compute 0.010259 is 3.4% of average load 0.298490 LDB: TIME 37808.5 LOAD: AVG 0.29849 MAX 0.324393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37808.5 LOAD: AVG 0.29849 MAX 0.324393 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37808.5 LOAD: AVG 0.29849 MAX 0.314788 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37808.5 LDB: =============== DONE WITH MIGRATION ================ 37808.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45399000 -87.2478 102.779 -112.375 102.779 -24.9455 -299.928 -112.375 -299.928 -1011.07 GPRESSURE: 45399000 69.9803 198.999 -104.08 211.114 -101.899 -256.642 -112.665 -392.254 -1012.5 PRESSAVG: 45399000 -72.0557 -22.0284 -14.5284 -22.0284 52.4986 3.18219 -14.5284 3.18219 -8.00892 GPRESSAVG: 45399000 -71.458 -22.9806 -13.7042 -20.7731 52.4746 3.98885 -14.6233 0.450794 -7.63336 TIMING: 45399000 CPU: 37808.5, 0.00841646/step Wall: 37808.5, 0.00841646/step, 10.7567 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45399000 1864.6735 10466.5155 6911.5412 84.4369 -67681.9756 -676.0991 0.0000 0.0000 21823.0619 -27207.8456 308.3927 -49030.9075 -27035.7705 309.4413 -374.4209 -348.1381 311975.4867 -9.1887 -8.8722 PRESSURE: 45399500 212.035 -8.43869 0.855825 -8.43869 511.937 -5.61383 0.855825 -5.61383 695.48 GPRESSURE: 45399500 400.787 98.0063 91.496 -72.2728 416.022 -51.4285 -146.158 -120.303 679.606 PRESSAVG: 45399500 21.2102 42.2724 45.3518 42.2724 8.61226 -16.4628 45.3518 -16.4628 5.87181 GPRESSAVG: 45399500 22.0643 43.0801 43.8774 42.2667 8.9151 -15.8815 44.0266 -16.154 7.40425 TIMING: 45399500 CPU: 37812.7, 0.00834088/step Wall: 37812.7, 0.00834088/step, 10.659 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45399500 1817.6966 10367.2904 6873.3779 76.0552 -68069.0903 -466.0308 0.0000 0.0000 21900.7917 -27499.9093 309.4911 -49400.7010 -27324.9820 309.8634 473.1506 498.8050 313197.4997 11.8981 12.7945 WRITING COORDINATES TO DCD FILE AT STEP 45400000 WRITING COORDINATES TO RESTART FILE AT STEP 45400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45400000 -740.706 -99.1198 -60.9998 -99.1198 -583.028 125.941 -60.9998 125.941 333.298 GPRESSURE: 45400000 -576.202 -289.395 -97.1217 -47.1987 -499.91 174.228 -179.507 228.482 102.569 PRESSAVG: 45400000 -51.9709 5.11872 70.3622 5.11872 42.2636 -61.3144 70.3622 -61.3144 -10.7347 GPRESSAVG: 45400000 -53.6234 4.95088 72.0846 6.84108 43.9902 -59.3176 69.3141 -62.0521 -10.2995 TIMING: 45400000 CPU: 37816.8, 0.00836823/step Wall: 37816.8, 0.00836823/step, 10.6927 hours remaining, 3851.671875 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: 45400000 1895.9692 10275.3921 6869.5220 84.8785 -67594.5348 -695.5979 0.0000 0.0000 21947.7064 -27216.6646 310.1541 -49164.3709 -27052.8645 309.2202 -330.1452 -324.5144 311712.4493 -6.8140 -6.6442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45400000 LDB: ============= START OF LOAD BALANCING ============== 37821.6 LDB: ============== END OF LOAD BALANCING =============== 37821.6 LDB: =============== DONE WITH MIGRATION ================ 37821.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37821.9 LDB: Largest compute 952 load 0.041584 is 14.0% of average load 0.296899 LDB: Average compute 0.010208 is 3.4% of average load 0.296899 LDB: TIME 37821.9 LOAD: AVG 0.296899 MAX 0.323244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37821.9 LOAD: AVG 0.296899 MAX 0.323244 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37821.9 LOAD: AVG 0.296899 MAX 0.312683 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37821.9 LDB: =============== DONE WITH MIGRATION ================ 37821.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45400500 231.855 94.4744 153.66 94.4744 43.8184 -370.665 153.66 -370.665 -367.528 GPRESSURE: 45400500 13.1953 168.781 59.8406 115.691 218.085 -251.36 -76.9658 -318.826 -275.138 PRESSAVG: 45400500 -57.9486 -39.6021 -31.6204 -39.6021 8.92397 -38.3065 -31.6204 -38.3065 15.1953 GPRESSAVG: 45400500 -58.104 -36.4325 -32.45 -38.1003 10.0001 -38.6383 -31.5959 -38.4812 14.4283 TIMING: 45400500 CPU: 37821, 0.00837953/step Wall: 37821, 0.00837953/step, 10.706 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45400500 1902.1587 10320.9384 6863.6816 75.4579 -67631.0913 -712.9470 0.0000 0.0000 22043.1217 -27138.6801 311.5025 -49181.8018 -26966.5825 310.8373 -30.6183 -14.6193 310979.3326 -11.2764 -11.2252 PRESSURE: 45401000 -509.187 -234.445 -19.98 -234.445 -646.697 -2.1558 -19.98 -2.1558 -65.7507 GPRESSURE: 45401000 -367.26 -191.754 -48.4368 -187.859 -646.043 -175.613 146.863 123.432 -148.652 PRESSAVG: 45401000 -7.35166 -5.90486 -54.8409 -5.90486 14.3331 -15.9231 -54.8409 -15.9231 -1.39782 GPRESSAVG: 45401000 -6.55577 -7.06031 -51.9824 -6.21908 16.9313 -17.1117 -54.2659 -14.9917 -3.6495 TIMING: 45401000 CPU: 37825.2, 0.0083428/step Wall: 37825.2, 0.0083428/step, 10.6579 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45401000 1827.6079 10328.6924 6871.7314 81.2653 -67714.5420 -694.1969 0.0000 0.0000 21844.9662 -27454.4757 308.7022 -49299.4419 -27286.4045 309.3509 -407.2117 -387.3183 312135.6810 1.8612 2.2420 PRESSURE: 45401500 54.7316 115.938 -188.44 115.938 171.459 240.795 -188.44 240.795 445.655 GPRESSURE: 45401500 126.698 128.001 -145.451 84.3918 310.065 266.608 -82.2881 366.199 251.498 PRESSAVG: 45401500 -14.0764 -5.00049 -17.2941 -5.00049 60.4596 15.182 -17.2941 15.182 -8.49694 GPRESSAVG: 45401500 -13.8565 -5.98231 -17.8117 -4.94062 59.223 13.5219 -16.0952 15.4724 -7.21481 TIMING: 45401500 CPU: 37829.4, 0.00833632/step Wall: 37829.4, 0.00833632/step, 10.6485 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45401500 1919.1992 10242.6554 6839.4114 81.5016 -67866.3117 -603.8047 0.0000 0.0000 21994.3443 -27393.0045 310.8132 -49387.3488 -27227.7096 308.1975 223.9484 229.4204 310791.8949 12.6288 12.7172 LDB: ============= START OF LOAD BALANCING ============== 37834.9 LDB: ============== END OF LOAD BALANCING =============== 37834.9 LDB: =============== DONE WITH MIGRATION ================ 37834.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37835.3 LDB: Largest compute 754 load 0.037170 is 12.6% of average load 0.295740 LDB: Average compute 0.010199 is 3.4% of average load 0.295740 LDB: TIME 37835.3 LOAD: AVG 0.29574 MAX 0.322861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37835.3 LOAD: AVG 0.29574 MAX 0.322861 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37835.3 LOAD: AVG 0.29574 MAX 0.311797 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37835.3 LDB: =============== DONE WITH MIGRATION ================ 37835.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45402000 -12.5239 -16.1154 -39.8478 -16.1154 37.1633 -61.6164 -39.8478 -61.6164 -131.322 GPRESSURE: 45402000 -10.455 30.7836 -93.5886 127.174 38.1057 65.2118 -104.137 -163.248 -79.302 PRESSAVG: 45402000 -15.0205 -15.017 -33.2653 -15.017 21.3329 4.67697 -33.2653 4.67697 -12.8671 GPRESSAVG: 45402000 -16.7205 -15.3155 -34.2133 -17.0645 20.7309 4.86142 -36.3233 3.08849 -13.1761 TIMING: 45402000 CPU: 37833.5, 0.00834938/step Wall: 37833.5, 0.00834938/step, 10.664 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45402000 1906.5636 10341.3484 6845.1209 83.8512 -67697.6160 -606.5377 0.0000 0.0000 21851.9689 -27275.3007 308.8012 -49127.2696 -27113.3762 309.3218 -35.5608 -17.2171 311641.0054 -2.1849 -3.0553 PRESSURE: 45402500 84.2499 465.97 -117.17 465.97 552.116 -60.219 -117.17 -60.219 76.9369 GPRESSURE: 45402500 148.957 483.27 -116.467 249.446 444.063 -68.653 -68.8852 -38.4213 155.626 PRESSAVG: 45402500 -73.2858 -10.4616 8.53341 -10.4616 61.9327 -4.24961 8.53341 -4.24961 -20.6148 GPRESSAVG: 45402500 -73.5673 -9.06956 9.08999 -10.8827 61.064 -5.10963 7.85633 -5.05363 -21.5522 TIMING: 45402500 CPU: 37837.7, 0.00833436/step Wall: 37837.7, 0.00833436/step, 10.6437 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45402500 1863.3266 10394.1329 6792.5934 90.3714 -67731.0120 -579.0052 0.0000 0.0000 21845.6171 -27323.9757 308.7114 -49169.5928 -27153.1181 309.6745 237.7675 249.5488 310871.7075 -10.6560 -11.3519 PRESSURE: 45403000 220.45 -410.524 354.272 -410.524 -364.664 -165.188 354.272 -165.188 362.792 GPRESSURE: 45403000 238.193 -307.124 131.461 -581.933 -180.997 -237.555 334.682 -20.2987 177.054 PRESSAVG: 45403000 -54.9028 -37.7592 -20.1041 -37.7592 49.7891 58.0934 -20.1041 58.0934 -1.26254 GPRESSAVG: 45403000 -54.7618 -34.8121 -21.5607 -39.4607 48.9942 57.9519 -20.5382 60.3851 -1.24623 TIMING: 45403000 CPU: 37841.9, 0.00833284/step Wall: 37841.9, 0.00833284/step, 10.6406 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45403000 1819.3726 10263.0477 6858.5741 85.2513 -67880.9823 -506.2821 0.0000 0.0000 21862.6769 -27498.3417 308.9525 -49361.0186 -27320.9255 309.7886 72.8593 78.0830 312244.2126 -2.1254 -2.3380 PRESSURE: 45403500 273.513 194.901 143.364 194.901 293.979 -157.248 143.364 -157.248 525.808 GPRESSURE: 45403500 64.5672 82.4289 -56.678 100.507 421.721 -154.67 215.594 -112.505 599.581 PRESSAVG: 45403500 -29.7729 -16.5331 8.47629 -16.5331 -9.48417 -87.9739 8.47629 -87.9739 10.1254 GPRESSAVG: 45403500 -29.9887 -18.04 9.6281 -16.5599 -10.2367 -86.946 7.83517 -88.5862 8.59659 TIMING: 45403500 CPU: 37846.1, 0.00834629/step Wall: 37846.1, 0.00834629/step, 10.6566 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45403500 1831.3618 10377.1375 6920.1747 79.6440 -67684.6300 -546.6112 0.0000 0.0000 21947.6387 -27075.2844 310.1532 -49022.9232 -26909.4133 309.5364 364.4332 361.9564 312109.5040 -9.7106 -10.5429 LDB: ============= START OF LOAD BALANCING ============== 37848.3 LDB: ============== END OF LOAD BALANCING =============== 37848.3 LDB: =============== DONE WITH MIGRATION ================ 37848.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37848.6 LDB: Largest compute 952 load 0.042866 is 14.5% of average load 0.295832 LDB: Average compute 0.010178 is 3.4% of average load 0.295832 LDB: TIME 37848.6 LOAD: AVG 0.295832 MAX 0.323312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37848.6 LOAD: AVG 0.295832 MAX 0.323312 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37848.6 LOAD: AVG 0.295832 MAX 0.311599 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37848.6 LDB: =============== DONE WITH MIGRATION ================ 37848.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45404000 583.614 -239.025 273.58 -239.025 451.625 219.152 273.58 219.152 7.31183 GPRESSURE: 45404000 517.743 -250.072 375.712 -227.529 448.603 153.199 286.112 227.708 105.403 PRESSAVG: 45404000 -21.4856 -67.7294 25.364 -67.7294 30.438 -19.2731 25.364 -19.2731 1.29746 GPRESSAVG: 45404000 -20.5446 -65.8224 26.6028 -68.92 31.0042 -19.7402 28.6258 -19.5308 0.249896 TIMING: 45404000 CPU: 37850.3, 0.00841878/step Wall: 37850.3, 0.00841878/step, 10.748 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45404000 1938.4425 10309.5020 6866.1464 84.1641 -67795.6023 -613.9924 0.0000 0.0000 21921.1894 -27290.1503 309.7794 -49211.3397 -27113.1248 309.8384 347.5170 357.2499 311672.3255 3.4166 3.5698 PRESSURE: 45404500 -157.939 68.7284 -359.156 68.7284 233.959 -185.289 -359.156 -185.289 -11.1805 GPRESSURE: 45404500 -151.052 -15.0368 -242.296 76.7193 224.472 -226.281 -234.983 -242.182 56.2524 PRESSAVG: 45404500 -16.4013 -6.49145 -56.9656 -6.49145 32.8533 -68.9338 -56.9656 -68.9338 -16.0216 GPRESSAVG: 45404500 -15.6124 -7.25586 -58.2262 -5.31053 32.1128 -68.7165 -58.1591 -69.219 -17.2658 TIMING: 45404500 CPU: 37854.5, 0.00841132/step Wall: 37854.5, 0.00841132/step, 10.7373 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45404500 1845.0429 10441.0957 6880.7395 93.2528 -67934.6951 -579.7473 0.0000 0.0000 21971.9802 -27282.3313 310.4971 -49254.3114 -27106.0951 310.5947 21.6131 43.2241 311531.0682 0.1434 -0.2551 WRITING COORDINATES TO DCD FILE AT STEP 45405000 WRITING COORDINATES TO RESTART FILE AT STEP 45405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45405000 385.179 -251.928 -5.57258 -251.928 296.818 -225.542 -5.57258 -225.542 -63.4287 GPRESSURE: 45405000 242.588 -289.878 -4.66245 -156.308 362.614 -60.384 -97.5571 -282.269 56.6306 PRESSAVG: 45405000 -37.8767 -15.5805 42.8244 -15.5805 7.17629 5.00274 42.8244 5.00274 13.0645 GPRESSAVG: 45405000 -38.6662 -17.1827 44.0306 -15.1727 8.85399 5.94416 42.2034 6.27403 13.3902 TIMING: 45405000 CPU: 37858.7, 0.00841443/step Wall: 37858.7, 0.00841443/step, 10.7401 hours remaining, 3851.671875 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: 45405000 1893.2030 10342.6992 6868.6384 68.9664 -68051.6566 -466.7149 0.0000 0.0000 21874.3448 -27470.5196 309.1174 -49344.8644 -27301.8931 308.6561 206.1895 220.6109 310233.0342 -5.8786 -5.4740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45405000 LDB: ============= START OF LOAD BALANCING ============== 37861.7 LDB: ============== END OF LOAD BALANCING =============== 37861.7 LDB: =============== DONE WITH MIGRATION ================ 37861.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37862.1 LDB: Largest compute 952 load 0.043031 is 14.5% of average load 0.296918 LDB: Average compute 0.010219 is 3.4% of average load 0.296918 LDB: TIME 37862.1 LOAD: AVG 0.296918 MAX 0.323452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37862.1 LOAD: AVG 0.296918 MAX 0.323452 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37862.1 LOAD: AVG 0.296918 MAX 0.313156 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37862.1 LDB: =============== DONE WITH MIGRATION ================ 37862.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45405500 604.744 -88.8564 292.324 -88.8564 -168.604 -255.726 292.324 -255.726 45.0062 GPRESSURE: 45405500 577.054 -19.9522 222.416 89.6207 -175.485 -131.893 184.95 -262.022 169.295 PRESSAVG: 45405500 -19.5469 -2.04879 -32.6888 -2.04879 -20.6287 -21.6759 -32.6888 -21.6759 9.0485 GPRESSAVG: 45405500 -21.9612 -3.33163 -32.5519 -1.47743 -20.7388 -20.4307 -33.3906 -22.4444 8.88401 TIMING: 45405500 CPU: 37862.9, 0.00837893/step Wall: 37862.9, 0.00837893/step, 10.6936 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45405500 1868.8954 10361.5005 6900.8174 85.6019 -67812.5599 -624.5901 0.0000 0.0000 21824.1189 -27396.2159 308.4076 -49220.3348 -27230.0278 309.2641 160.3821 190.2883 310530.0204 -10.3757 -11.2720 PRESSURE: 45406000 -813.574 -302.256 90.4721 -302.256 709.497 -22.4817 90.4721 -22.4817 -286.157 GPRESSURE: 45406000 -651.053 -193.037 173.247 -127.793 588.655 -11.097 -61.7787 -33.066 -226.696 PRESSAVG: 45406000 -2.15848 35.8871 36.4866 35.8871 14.9587 4.53345 36.4866 4.53345 14.584 GPRESSAVG: 45406000 -0.560587 36.1235 37.9992 36.2442 14.8667 2.05567 38.6762 3.86396 14.9061 TIMING: 45406000 CPU: 37867.1, 0.00837409/step Wall: 37867.1, 0.00837409/step, 10.6863 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45406000 1854.7148 10294.1748 6875.4595 82.9528 -67728.6137 -598.9236 0.0000 0.0000 21976.3161 -27243.9193 310.5584 -49220.2355 -27068.7553 309.4546 -130.0777 -96.3646 311284.8726 9.1281 9.7374 PRESSURE: 45406500 -86.0341 -155.473 -440.099 -155.473 -427.839 384.285 -440.099 384.285 527.759 GPRESSURE: 45406500 -220.315 -165.31 -421.24 17.716 -342.359 371.594 -338.249 293.235 516.566 PRESSAVG: 45406500 29.9551 25.21 -40.2535 25.21 -27.656 3.76842 -40.2535 3.76842 5.04371 GPRESSAVG: 45406500 30.1819 26.4735 -39.3706 22.6286 -25.5379 3.67713 -40.866 4.00205 5.26967 TIMING: 45406500 CPU: 37871.3, 0.0084098/step Wall: 37871.3, 0.0084098/step, 10.7307 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45406500 1869.9723 10372.4029 6896.1211 83.4303 -67699.3468 -633.6176 0.0000 0.0000 21770.2280 -27340.8098 307.6461 -49111.0378 -27185.6187 309.7137 4.6285 -15.3693 311077.8772 2.4476 3.3046 LDB: ============= START OF LOAD BALANCING ============== 37875.2 LDB: ============== END OF LOAD BALANCING =============== 37875.2 LDB: =============== DONE WITH MIGRATION ================ 37875.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37875.5 LDB: Largest compute 2936 load 0.038318 is 12.9% of average load 0.296668 LDB: Average compute 0.010223 is 3.4% of average load 0.296668 LDB: TIME 37875.5 LOAD: AVG 0.296668 MAX 0.320574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37875.5 LOAD: AVG 0.296668 MAX 0.320574 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37875.5 LOAD: AVG 0.296668 MAX 0.312505 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37875.5 LDB: =============== DONE WITH MIGRATION ================ 37875.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45407000 137.322 -141.097 -88.2377 -141.097 -568.186 326.14 -88.2377 326.14 -312.751 GPRESSURE: 45407000 85.163 -8.282 -5.6141 18.0287 -333.798 299.75 -212.129 193.401 -386.805 PRESSAVG: 45407000 21.8377 9.69605 5.55357 9.69605 -60.5 20.4994 5.55357 20.4994 -8.94921 GPRESSAVG: 45407000 22.2045 10.5606 6.8275 9.12401 -60.5611 18.21 5.56464 19.8273 -8.85157 TIMING: 45407000 CPU: 37875.5, 0.00840117/step Wall: 37875.5, 0.00840117/step, 10.7185 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45407000 1934.3412 10245.2012 6920.6341 81.7910 -67888.3053 -604.4477 0.0000 0.0000 22075.6317 -27235.1539 311.9619 -49310.7856 -27062.3056 310.1295 -247.8714 -211.8134 312014.3135 -15.8705 -15.7361 PRESSURE: 45407500 363.158 -356.462 -36.7979 -356.462 352.856 -245.267 -36.7979 -245.267 -1018.44 GPRESSURE: 45407500 402.37 -362.716 -56.306 -290.05 326.708 -205.007 86.2636 -312.66 -932.952 PRESSAVG: 45407500 -14.7978 2.68673 -27.1751 2.68673 42.1921 -42.24 -27.1751 -42.24 20.0859 GPRESSAVG: 45407500 -15.4555 1.06163 -26.4299 3.66887 41.4604 -41.0718 -28.2049 -40.859 21.5426 TIMING: 45407500 CPU: 37879.6, 0.00832837/step Wall: 37879.6, 0.00832836/step, 10.6244 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45407500 1873.6738 10363.5381 6957.5090 76.8130 -67835.0763 -528.6848 0.0000 0.0000 22071.2848 -27020.9424 311.9005 -49092.2272 -26845.7886 310.6621 -100.8076 -67.9581 311472.1928 15.8267 15.8492 PRESSURE: 45408000 452.149 14.989 -243.705 14.989 -30.5307 210.639 -243.705 210.639 -39.8801 GPRESSURE: 45408000 373.682 -64.9978 -181.873 167.356 -9.45175 224.394 -215.978 203.677 27.4385 PRESSAVG: 45408000 -19.5077 49.1276 -91.7895 49.1276 4.92172 26.1156 -91.7895 26.1156 5.92763 GPRESSAVG: 45408000 -19.9561 49.9995 -93.2109 51.0164 6.25612 23.068 -91.9233 25.5677 7.07642 TIMING: 45408000 CPU: 37883.8, 0.00839147/step Wall: 37883.8, 0.00839148/step, 10.7038 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45408000 1932.9767 10283.3604 6905.2531 70.4760 -67778.2414 -469.7608 0.0000 0.0000 22084.3080 -26971.6281 312.0845 -49055.9361 -26800.0753 311.1939 127.2462 130.5564 310386.7469 -2.8861 -2.2078 LDB: ============= START OF LOAD BALANCING ============== 37888.6 LDB: ============== END OF LOAD BALANCING =============== 37888.6 LDB: =============== DONE WITH MIGRATION ================ 37888.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37888.9 LDB: Largest compute 952 load 0.037498 is 12.6% of average load 0.297776 LDB: Average compute 0.010240 is 3.4% of average load 0.297776 LDB: TIME 37888.9 LOAD: AVG 0.297776 MAX 0.320645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37888.9 LOAD: AVG 0.297776 MAX 0.320645 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37888.9 LOAD: AVG 0.297776 MAX 0.31405 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37888.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37888.9 PRESSURE: 45408500 250.536 158.93 -395.322 158.93 -17.1272 -400.461 -395.322 -400.461 677.847 GPRESSURE: 45408500 433.607 -142.596 -345.52 110.959 -77.074 -403.808 -330.712 -384.479 588.038 PRESSAVG: 45408500 0.81101 85.6334 -9.6305 85.6334 28.0943 16.184 -9.6305 16.184 -6.44584 GPRESSAVG: 45408500 0.944901 83.8278 -7.71102 85.4654 28.6331 16.0245 -8.73431 13.9818 -6.9736 TIMING: 45408500 CPU: 37888, 0.00839861/step Wall: 37888, 0.00839861/step, 10.7117 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45408500 1850.7293 10456.9041 6877.6846 77.6834 -67826.9574 -559.7857 0.0000 0.0000 22092.2860 -27031.4557 312.1972 -49123.7418 -26855.9834 311.4552 303.7518 314.8569 310321.2604 7.4865 7.5348 PRESSURE: 45409000 67.1495 -104.656 -243.084 -104.656 484.028 60.8993 -243.084 60.8993 934.606 GPRESSURE: 45409000 96.1016 -316.797 -153.711 5.19524 460.44 -25.4415 -280.46 -187.843 943.032 PRESSAVG: 45409000 -24.7478 46.8897 -103.768 46.8897 -10.1301 35.1136 -103.768 35.1136 9.42311 GPRESSAVG: 45409000 -25.8708 48.6215 -104.433 47.4357 -7.0551 34.3519 -103.193 34.6584 6.58085 TIMING: 45409000 CPU: 37892.2, 0.00834726/step Wall: 37892.2, 0.00834726/step, 10.6451 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45409000 1851.7075 10315.8655 6886.8754 80.4545 -67848.7540 -360.3234 0.0000 0.0000 21881.8202 -27192.3545 309.2231 -49074.1747 -27030.5188 310.3414 495.2610 499.8579 311187.1176 -8.4849 -8.7817 PRESSURE: 45409500 556.057 -97.416 -69.5307 -97.416 726.269 72.8602 -69.5307 72.8602 407.323 GPRESSURE: 45409500 480.999 -43.4193 -137.191 -261.235 756.611 58.221 -108.426 53.0116 478.03 PRESSAVG: 45409500 59.411 70.8333 -140.155 70.8333 0.831407 -32.1104 -140.155 -32.1104 24.1573 GPRESSAVG: 45409500 59.9361 72.1969 -140.995 71.04 0.238559 -31.7608 -142.175 -32.1352 26.7667 TIMING: 45409500 CPU: 37896.4, 0.00835707/step Wall: 37896.4, 0.00835707/step, 10.6564 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45409500 1831.0587 10345.6523 6855.3606 68.0861 -67993.2985 -557.1170 0.0000 0.0000 21884.9826 -27565.2751 309.2677 -49450.2577 -27396.5461 309.6688 563.2164 571.8799 309410.7071 28.1332 28.9805 LDB: ============= START OF LOAD BALANCING ============== 37902 LDB: ============== END OF LOAD BALANCING =============== 37902 LDB: =============== DONE WITH MIGRATION ================ 37902 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37902.3 LDB: Largest compute 132 load 0.038360 is 12.8% of average load 0.298532 LDB: Average compute 0.010244 is 3.4% of average load 0.298532 LDB: TIME 37902.3 LOAD: AVG 0.298532 MAX 0.324233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37902.3 LOAD: AVG 0.298532 MAX 0.324233 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37902.3 LOAD: AVG 0.298532 MAX 0.314701 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37902.3 LDB: =============== DONE WITH MIGRATION ================ 37902.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45410000 WRITING COORDINATES TO RESTART FILE AT STEP 45410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45410000 385.555 165.864 166.5 165.864 -342.894 -132.752 166.5 -132.752 226.76 GPRESSURE: 45410000 303.219 223.361 231.94 69.4226 -126.474 -332.463 201.809 -6.04563 80.2222 PRESSAVG: 45410000 32.3664 43.3069 -15.618 43.3069 -21.1313 -12.6664 -15.618 -12.6664 -22.3795 GPRESSAVG: 45410000 34.4663 42.4042 -17.3136 45.1395 -19.0132 -14.915 -15.6415 -11.4964 -24.497 TIMING: 45410000 CPU: 37900.6, 0.00843252/step Wall: 37900.6, 0.00843253/step, 10.7515 hours remaining, 3851.671875 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: 45410000 1870.8091 10331.4812 6857.5635 81.3029 -67808.2892 -591.1335 0.0000 0.0000 21917.7411 -27340.5248 309.7307 -49258.2660 -27165.7680 309.1154 89.8068 85.6559 310590.0008 -3.7148 -3.0147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45410000 PRESSURE: 45410500 -562.861 -80.4095 156.465 -80.4095 279.08 -99.3087 156.465 -99.3087 69.2407 GPRESSURE: 45410500 -536.04 97.2215 -163.892 -59.1743 301.232 155.44 272.692 -75.631 21.6223 PRESSAVG: 45410500 55.1724 -10.4691 0.520992 -10.4691 -14.2887 -13.9308 0.520992 -13.9308 13.1102 GPRESSAVG: 45410500 54.3887 -9.36895 0.993599 -13.509 -15.6888 -10.8198 0.61814 -15.2908 13.1209 TIMING: 45410500 CPU: 37904.8, 0.00840464/step Wall: 37904.8, 0.00840464/step, 10.7147 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45410500 1918.9000 10340.3399 6913.1341 82.0310 -67750.9055 -651.9818 0.0000 0.0000 21929.3391 -27219.1432 309.8946 -49148.4823 -27045.9783 309.7287 -71.5134 -71.0618 311278.1803 17.9980 17.2736 PRESSURE: 45411000 -321.277 224.623 -133.443 224.623 -257.068 -251.572 -133.443 -251.572 -190.932 GPRESSURE: 45411000 -370.452 238.985 -18.5702 171.471 -250.903 -177.864 -199.628 -358.433 -126.968 PRESSAVG: 45411000 54.8244 2.64363 3.84369 2.64363 -64.4014 2.9675 3.84369 2.9675 6.64653 GPRESSAVG: 45411000 54.1312 1.38091 4.26218 4.08926 -63.9062 2.38097 2.94297 1.02016 7.20571 TIMING: 45411000 CPU: 37909, 0.00844805/step Wall: 37909, 0.00844805/step, 10.7689 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45411000 1876.2728 10440.7692 6913.6401 79.5169 -67697.3969 -751.6734 0.0000 0.0000 21770.0549 -27368.8164 307.6436 -49138.8714 -27205.8299 309.1696 -256.4257 -249.4409 311006.3545 -0.9768 -0.8564 PRESSURE: 45411500 713.4 375.368 19.1861 375.368 -14.3964 -391.033 19.1861 -391.033 131.044 GPRESSURE: 45411500 513.986 326.424 -134.731 244.828 185.493 -386.264 280.505 -342.978 149.349 PRESSAVG: 45411500 28.8772 7.58546 11.8483 7.58546 -23.5465 -66.8809 11.8483 -66.8809 13.7264 GPRESSAVG: 45411500 28.4933 6.28545 10.0619 8.98361 -22.6105 -68.2693 13.3409 -65.4938 13.4328 TIMING: 45411500 CPU: 37913.2, 0.00839103/step Wall: 37913.2, 0.00839103/step, 10.6951 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45411500 1812.3073 10311.0787 6847.4569 78.2743 -67731.6103 -614.1244 0.0000 0.0000 22043.7036 -27252.9139 311.5107 -49296.6175 -27070.4937 309.2231 276.6826 282.9424 310407.4845 6.3524 6.4385 LDB: ============= START OF LOAD BALANCING ============== 37915.4 LDB: ============== END OF LOAD BALANCING =============== 37915.4 LDB: =============== DONE WITH MIGRATION ================ 37915.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37915.8 LDB: Largest compute 2941 load 0.038433 is 12.9% of average load 0.297218 LDB: Average compute 0.010222 is 3.4% of average load 0.297218 LDB: TIME 37915.8 LOAD: AVG 0.297218 MAX 0.323823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37915.8 LOAD: AVG 0.297218 MAX 0.323823 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37915.8 LOAD: AVG 0.297218 MAX 0.313276 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37915.8 LDB: =============== DONE WITH MIGRATION ================ 37915.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45412000 99.8193 23.5012 -225.559 23.5012 -215.861 -567.904 -225.559 -567.904 -275.242 GPRESSURE: 45412000 150.645 200.102 -186.28 6.3951 -269.508 -624.548 -296.739 -470.541 -176.941 PRESSAVG: 45412000 52.0669 17.0124 -19.4254 17.0124 -32.747 -90.707 -19.4254 -90.707 -10.0896 GPRESSAVG: 45412000 52.5685 16.3779 -20.6238 17.2485 -33.8401 -88.6258 -19.0358 -92.9959 -10.0277 TIMING: 45412000 CPU: 37917.4, 0.00841893/step Wall: 37917.4, 0.00841893/step, 10.7295 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45412000 1913.3293 10275.4385 6932.5632 83.5844 -67517.1228 -614.4066 0.0000 0.0000 21880.6904 -27045.9236 309.2071 -48926.6140 -26883.3435 310.2974 -130.4279 -98.6013 310532.5483 3.0768 2.9002 PRESSURE: 45412500 -279.48 -29.1258 77.2016 -29.1258 -296.506 -469.252 77.2016 -469.252 95.2688 GPRESSURE: 45412500 -136.438 -88.073 23.3938 -164.15 -359.373 -340.72 106.737 -622.604 85.2081 PRESSAVG: 45412500 -23.0866 64.955 -57.8641 64.955 5.26271 -139.223 -57.8641 -139.223 0.331281 GPRESSAVG: 45412500 -22.6628 64.8686 -58.1647 65.0941 3.91169 -138.126 -59.3807 -139.96 1.39101 TIMING: 45412500 CPU: 37921.7, 0.00847683/step Wall: 37921.7, 0.00847683/step, 10.8021 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45412500 1896.5529 10373.4971 6866.3139 74.5046 -67640.3195 -659.1884 0.0000 0.0000 21891.7352 -27196.9042 309.3632 -49088.6394 -27038.6956 310.1452 -160.2392 -136.8676 311523.4366 -5.8309 -5.7867 PRESSURE: 45413000 -197.455 73.9124 193.621 73.9124 -213.484 137.263 193.621 137.263 -210.447 GPRESSURE: 45413000 -122.526 74.5966 141.975 -61.3615 -160.437 133.597 75.5655 223.027 -333.735 PRESSAVG: 45413000 -87.8146 -3.38035 33.9033 -3.38035 88.4705 -125.832 33.9033 -125.832 -25.3349 GPRESSAVG: 45413000 -85.8721 -3.07314 33.6777 -3.65936 88.4739 -125.786 34.1151 -124.816 -25.5853 TIMING: 45413000 CPU: 37925.9, 0.00844327/step Wall: 37925.9, 0.00844327/step, 10.7581 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45413000 1899.9966 10383.7889 6910.0781 78.0875 -67508.3308 -866.8835 0.0000 0.0000 21919.0096 -27184.2538 309.7486 -49103.2634 -27017.1579 309.7524 -207.1287 -205.5657 311390.2640 -8.2263 -7.6612 LDB: ============= START OF LOAD BALANCING ============== 37929 LDB: ============== END OF LOAD BALANCING =============== 37929 LDB: =============== DONE WITH MIGRATION ================ 37929 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37929.3 LDB: Largest compute 1180 load 0.040044 is 13.4% of average load 0.298626 LDB: Average compute 0.010252 is 3.4% of average load 0.298626 LDB: TIME 37929.3 LOAD: AVG 0.298626 MAX 0.324661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37929.3 LOAD: AVG 0.298626 MAX 0.324661 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37929.3 LOAD: AVG 0.298626 MAX 0.314009 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37929.3 LDB: =============== DONE WITH MIGRATION ================ 37929.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45413500 -193.684 113.912 -240.432 113.912 68.6606 433.807 -240.432 433.807 -411.853 GPRESSURE: 45413500 -193.071 102.526 -288.947 31.802 158.482 456.195 -295.415 239.906 -449.044 PRESSAVG: 45413500 -51.5027 7.5335 -6.4667 7.5335 86.0276 3.82316 -6.4667 3.82316 -29.6126 GPRESSAVG: 45413500 -52.1086 8.10862 -6.35441 8.10332 85.3604 4.96718 -7.44247 1.80859 -28.2623 TIMING: 45413500 CPU: 37930.1, 0.0084898/step Wall: 37930.1, 0.0084898/step, 10.8162 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45413500 1861.5240 10350.2978 6875.7188 81.3292 -67818.5753 -623.9344 0.0000 0.0000 22069.7056 -27203.9343 311.8782 -49273.6399 -27033.2404 310.8097 -178.9587 -161.2107 309432.0581 1.6374 1.6632 PRESSURE: 45414000 -377.977 107.881 166.581 107.881 -888.56 18.7608 166.581 18.7608 165.415 GPRESSURE: 45414000 -443.409 -78.6217 -64.381 58.0723 -813.218 78.1422 27.5893 76.8693 244.266 PRESSAVG: 45414000 -35.0528 74.8472 -52.0584 74.8472 -33.0189 -18.9194 -52.0584 -18.9194 -7.20568 GPRESSAVG: 45414000 -34.6759 71.354 -51.4635 74.0679 -30.5554 -17.4149 -50.9382 -18.0162 -9.22839 TIMING: 45414000 CPU: 37934.3, 0.00843832/step Wall: 37934.3, 0.00843832/step, 10.7495 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45414000 1836.0438 10251.7003 6849.6028 77.7878 -67893.4267 -581.6722 0.0000 0.0000 21971.5720 -27488.3922 310.4914 -49459.9642 -27314.1373 309.9128 -367.0403 -337.4537 310946.8011 -25.0925 -24.8199 PRESSURE: 45414500 -597.711 164.077 -60.6168 164.077 251.186 241.847 -60.6168 241.847 -670.708 GPRESSURE: 45414500 -583.75 154.298 39.4586 64.6752 213.734 174.137 -145.344 82.8924 -583.287 PRESSAVG: 45414500 -6.0906 14.895 34.5884 14.895 66.3119 -23.0621 34.5884 -23.0621 -4.70606 GPRESSAVG: 45414500 -5.92476 17.5117 36.4506 13.9955 64.854 -24.4303 32.9819 -22.8674 -3.9281 TIMING: 45414500 CPU: 37938.6, 0.0084276/step Wall: 37938.6, 0.0084276/step, 10.7347 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45414500 1868.8566 10347.7068 6865.1835 90.0004 -67650.2198 -733.5023 0.0000 0.0000 21790.3884 -27421.5864 307.9310 -49211.9748 -27254.7265 308.7097 -339.0779 -317.7676 310864.8057 18.5051 18.3337 LDB: ============= START OF LOAD BALANCING ============== 37942.5 LDB: ============== END OF LOAD BALANCING =============== 37942.5 LDB: =============== DONE WITH MIGRATION ================ 37942.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37942.8 LDB: Largest compute 952 load 0.038312 is 12.9% of average load 0.297116 LDB: Average compute 0.010204 is 3.4% of average load 0.297116 LDB: TIME 37942.8 LOAD: AVG 0.297116 MAX 0.321224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37942.8 LOAD: AVG 0.297116 MAX 0.321224 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37942.8 LOAD: AVG 0.297116 MAX 0.3133 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37942.8 LDB: =============== DONE WITH MIGRATION ================ 37942.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45415000 WRITING COORDINATES TO RESTART FILE AT STEP 45415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45415000 -257.567 185.749 -104.799 185.749 168.572 70.1438 -104.799 70.1438 -109.654 GPRESSURE: 45415000 -179.081 300.026 -185.076 36.1922 185.571 71.7307 137.075 -201.741 -162.878 PRESSAVG: 45415000 -14.9824 61.5461 0.578177 61.5461 -36.3768 -70.4707 0.578177 -70.4707 19.8642 GPRESSAVG: 45415000 -14.5121 60.3563 1.56637 61.894 -36.2448 -67.4313 -0.150332 -71.0946 20.9276 TIMING: 45415000 CPU: 37942.8, 0.00843719/step Wall: 37942.8, 0.00843719/step, 10.7457 hours remaining, 3851.671875 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: 45415000 1918.1066 10306.3226 6813.1802 85.3039 -67809.4142 -596.6130 0.0000 0.0000 21813.6183 -27469.4956 308.2593 -49283.1139 -27289.0612 308.7956 -66.2162 -52.1294 310798.6609 -10.4983 -9.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45415000 PRESSURE: 45415500 -577.636 153.424 261.044 153.424 -614.647 88.9872 261.044 88.9872 -556.681 GPRESSURE: 45415500 -496.106 103.98 278.901 -6.74965 -562.457 72.2135 52.1155 153.595 -583.338 PRESSAVG: 45415500 -34.9532 26.3453 29.189 26.3453 25.2258 -30.6822 29.189 -30.6822 -14.3067 GPRESSAVG: 45415500 -36.1744 25.4718 28.102 26.9969 23.5281 -32.6677 28.7298 -29.8339 -11.9257 TIMING: 45415500 CPU: 37947, 0.0084039/step Wall: 37947, 0.0084039/step, 10.7021 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45415500 1875.7290 10307.4181 6872.0056 76.8624 -67545.0040 -778.5943 0.0000 0.0000 21948.5242 -27243.0592 310.1657 -49191.5833 -27070.5530 309.9131 -582.9879 -547.3002 311113.2097 -8.0114 -8.1906 PRESSURE: 45416000 403.133 19.5187 -189.673 19.5187 -338.134 -143.239 -189.673 -143.239 -192.493 GPRESSURE: 45416000 486.779 5.0121 -191.687 -218.4 -382.979 -158.73 -182.358 -77.7457 -160.183 PRESSAVG: 45416000 -48.3005 1.30285 10.8532 1.30285 20.4063 -24.6569 10.8532 -24.6569 -2.56948 GPRESSAVG: 45416000 -45.747 -1.49928 11.4091 1.30018 21.1074 -23.8992 9.2722 -24.1951 -4.63242 TIMING: 45416000 CPU: 37951.2, 0.00839489/step Wall: 37951.2, 0.00839489/step, 10.6895 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45416000 1898.2062 10379.7758 6875.8348 72.9792 -67747.9225 -665.7078 0.0000 0.0000 22015.6989 -27171.1354 311.1150 -49186.8343 -26998.1900 310.0032 -42.4981 -18.7943 310323.4543 -10.1546 -9.7574 LDB: ============= START OF LOAD BALANCING ============== 37955.9 LDB: ============== END OF LOAD BALANCING =============== 37955.9 LDB: =============== DONE WITH MIGRATION ================ 37955.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37956.3 LDB: Largest compute 132 load 0.040545 is 13.6% of average load 0.297486 LDB: Average compute 0.010220 is 3.4% of average load 0.297486 LDB: TIME 37956.3 LOAD: AVG 0.297486 MAX 0.327392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37956.3 LOAD: AVG 0.297486 MAX 0.327392 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37956.3 LOAD: AVG 0.297486 MAX 0.313651 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37956.3 LDB: =============== DONE WITH MIGRATION ================ 37956.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45416500 -193.956 -2.25876 -177.181 -2.25876 616.858 306.5 -177.181 306.5 -181.402 GPRESSURE: 45416500 -136.188 -108.585 -224.592 151.374 642.54 367.285 -44.3147 247.553 -231.272 PRESSAVG: 45416500 53.8606 -0.343312 -56.5165 -0.343312 -63.813 -3.41303 -56.5165 -3.41303 -4.67471 GPRESSAVG: 45416500 53.9593 -0.214845 -56.1266 0.437781 -63.8044 -4.02241 -54.5183 -2.85555 -5.31569 TIMING: 45416500 CPU: 37955.4, 0.00842706/step Wall: 37955.4, 0.00842706/step, 10.7293 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45416500 1878.7932 10305.4771 6923.4571 79.6385 -68060.4861 -437.1790 0.0000 0.0000 22084.1821 -27226.1171 312.0827 -49310.2991 -27063.1047 311.2328 80.5004 91.6932 311380.7558 -4.8757 -5.0536 PRESSURE: 45417000 -524.306 184.518 -181.404 184.518 162.229 375.202 -181.404 375.202 -422.215 GPRESSURE: 45417000 -303.165 218.67 -316.534 383.629 -56.4056 495.502 -154.396 236.842 -359.741 PRESSAVG: 45417000 -70.3138 20.8206 -52.7797 20.8206 45.1699 25.8502 -52.7797 25.8502 -18.1815 GPRESSAVG: 45417000 -70.7806 19.929 -54.0179 22.1826 45.2542 26.9137 -52.5534 25.2404 -19.3055 TIMING: 45417000 CPU: 37959.6, 0.00847203/step Wall: 37959.6, 0.00847203/step, 10.7854 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45417000 1863.9834 10275.6345 6949.4281 72.8738 -67528.8707 -768.6203 0.0000 0.0000 22038.3259 -27097.2454 311.4347 -49135.5712 -26921.6947 309.9292 -261.4306 -239.7705 310457.3277 -14.4418 -14.9440 PRESSURE: 45417500 -167.293 -107.967 160.923 -107.967 284.826 -375.213 160.923 -375.213 -86.8617 GPRESSURE: 45417500 -73.1693 10.6545 190.008 -61.6813 459.194 -308.169 -249.876 -270.147 -261.861 PRESSAVG: 45417500 -74.3733 -18.588 10.3172 -18.588 68.1483 34.7824 10.3172 34.7824 2.75005 GPRESSAVG: 45417500 -76.3246 -18.5439 11.6257 -18.9358 68.0257 35.2211 8.21847 37.1285 2.8748 TIMING: 45417500 CPU: 37963.8, 0.00840804/step Wall: 37963.8, 0.00840804/step, 10.7027 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45417500 1878.5024 10262.6664 6884.8448 78.5290 -67658.0361 -438.0533 0.0000 0.0000 21870.1176 -27121.4292 309.0577 -48991.5468 -26940.7403 310.5168 10.2235 41.3879 311324.4543 -1.1583 -1.8080 LDB: ============= START OF LOAD BALANCING ============== 37969.5 LDB: ============== END OF LOAD BALANCING =============== 37969.5 LDB: =============== DONE WITH MIGRATION ================ 37969.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37969.8 LDB: Largest compute 132 load 0.039245 is 13.2% of average load 0.297621 LDB: Average compute 0.010267 is 3.4% of average load 0.297621 LDB: TIME 37969.8 LOAD: AVG 0.297621 MAX 0.323644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37969.8 LOAD: AVG 0.297621 MAX 0.323644 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37969.8 LOAD: AVG 0.297621 MAX 0.313578 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37969.8 LDB: =============== DONE WITH MIGRATION ================ 37969.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45418000 186.476 464.743 70.1938 464.743 131.798 50.0217 70.1938 50.0217 -117.488 GPRESSURE: 45418000 134.474 286.413 10.8482 593.664 66.811 55.6682 86.9619 352.708 31.762 PRESSAVG: 45418000 -35.351 51.2247 -2.33593 51.2247 82.0381 -25.8474 -2.33593 -25.8474 3.43238 GPRESSAVG: 45418000 -35.7588 53.176 -4.98824 51.3422 82.847 -26.2338 -1.97436 -26.1757 3.02717 TIMING: 45418000 CPU: 37968.1, 0.00852365/step Wall: 37968.1, 0.00852364/step, 10.8487 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45418000 1870.1284 10323.6426 6932.4159 74.9520 -67844.3055 -640.7433 0.0000 0.0000 21872.0049 -27411.9050 309.0843 -49283.9099 -27240.9522 309.3775 66.9287 77.6825 310226.7547 16.7065 16.7051 PRESSURE: 45418500 -188.666 165.16 225.375 165.16 547.344 -79.7973 225.375 -79.7973 -222.564 GPRESSURE: 45418500 -71.708 82.6515 267.911 11.9788 624.27 -135.445 10.3227 70.3987 -352.538 PRESSAVG: 45418500 -44.2368 52.8751 -79.7784 52.8751 24.2249 -7.3575 -79.7784 -7.3575 -21.4887 GPRESSAVG: 45418500 -46.0592 52.9153 -77.9771 48.6115 24.6314 -4.2607 -77.9472 -8.98785 -22.6357 TIMING: 45418500 CPU: 37972.3, 0.00841168/step Wall: 37972.3, 0.00841168/step, 10.705 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45418500 1848.1604 10313.6083 6889.6205 85.9669 -67719.0121 -744.6034 0.0000 0.0000 21969.6954 -27356.5641 310.4649 -49326.2594 -27187.2882 309.8094 45.3715 66.6746 309860.5028 -13.8335 -14.6878 PRESSURE: 45419000 -102.787 74.8728 -524.949 74.8728 -21.0604 85.2179 -524.949 85.2179 309.697 GPRESSURE: 45419000 17.9055 -68.5447 -462.829 -67.2393 -50.9452 235.107 -535.717 65.4164 239.238 PRESSAVG: 45419000 7.43193 73.9829 -3.24576 73.9829 4.05205 -20.0357 -3.24576 -20.0357 9.05029 GPRESSAVG: 45419000 6.23415 76.0274 -2.20871 73.4675 3.63517 -21.2579 -2.2423 -19.2366 9.13456 TIMING: 45419000 CPU: 37976.5, 0.0084066/step Wall: 37976.5, 0.0084066/step, 10.6974 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45419000 1872.8255 10276.5854 6854.0873 82.8934 -67828.2551 -636.2783 0.0000 0.0000 21801.4684 -27576.6734 308.0876 -49378.1418 -27401.5442 309.0957 61.9500 68.7329 310641.6678 6.8448 6.3346 PRESSURE: 45419500 36.3578 -151.952 382.713 -151.952 378.227 195.025 382.713 195.025 -102.142 GPRESSURE: 45419500 5.67723 -92.8705 385.579 -99.9517 526.864 303.132 317.157 -14.498 -88.3507 PRESSAVG: 45419500 30.7363 -9.40098 -27.3459 -9.40098 -94.5892 53.4694 -27.3459 53.4694 0.470384 GPRESSAVG: 45419500 29.0389 -10.273 -26.5046 -7.4373 -95.171 55.1874 -25.3805 53.163 0.79978 TIMING: 45419500 CPU: 37980.7, 0.00840684/step Wall: 37980.7, 0.00840683/step, 10.6965 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45419500 1841.1219 10220.2023 6842.6898 78.9597 -67862.5606 -560.9373 0.0000 0.0000 22013.8518 -27426.6723 311.0889 -49440.5242 -27247.8327 308.1322 104.1475 148.0637 310716.5471 -21.1275 -21.7774 LDB: ============= START OF LOAD BALANCING ============== 37982.9 LDB: ============== END OF LOAD BALANCING =============== 37982.9 LDB: =============== DONE WITH MIGRATION ================ 37982.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37983.3 LDB: Largest compute 754 load 0.038822 is 13.1% of average load 0.297342 LDB: Average compute 0.010223 is 3.4% of average load 0.297342 LDB: TIME 37983.3 LOAD: AVG 0.297342 MAX 0.320307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37983.3 LOAD: AVG 0.297342 MAX 0.320307 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37983.3 LOAD: AVG 0.297342 MAX 0.313309 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37983.3 LDB: =============== DONE WITH MIGRATION ================ 37983.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45420000 WRITING COORDINATES TO RESTART FILE AT STEP 45420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45420000 -427.971 -155.006 144.634 -155.006 -181.089 -33.755 144.634 -33.755 -408.197 GPRESSURE: 45420000 -467.066 -189.784 94.2757 -15.1201 -273.401 -24.1722 39.5149 -290.393 -214.783 PRESSAVG: 45420000 -51.0271 28.8992 -4.4579 28.8992 13.1063 55.7258 -4.4579 55.7258 -15.8933 GPRESSAVG: 45420000 -51.9311 27.4805 -4.3387 29.3164 10.9937 58.4551 -4.37934 57.4289 -15.6352 TIMING: 45420000 CPU: 37984.9, 0.00843699/step Wall: 37984.9, 0.00843699/step, 10.7337 hours remaining, 3851.671875 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: 45420000 1892.4815 10325.5327 6815.6444 73.3867 -67890.8421 -598.3275 0.0000 0.0000 21836.7409 -27545.3834 308.5860 -49382.1243 -27385.2072 308.8021 -339.0854 -318.4167 310747.7711 -17.9380 -18.8575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45420000 PRESSURE: 45420500 -268.037 2.24954 511.386 2.24954 -629.521 227.065 511.386 227.065 -206.724 GPRESSURE: 45420500 -226.563 -95.6514 438.059 18.9714 -559.691 270.394 484.086 253.269 -179.702 PRESSAVG: 45420500 -10.5916 -15.8081 17.2701 -15.8081 59.6618 -5.48018 17.2701 -5.48018 3.83083 GPRESSAVG: 45420500 -9.13558 -15.1161 13.8952 -16.2631 60.2099 -7.5064 19.0107 -6.52756 2.4065 TIMING: 45420500 CPU: 37989.1, 0.00845845/step Wall: 37989.1, 0.00845845/step, 10.7599 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45420500 1884.6848 10328.8124 6828.2528 88.7273 -67867.5872 -811.9764 0.0000 0.0000 21904.1392 -27644.9471 309.5385 -49549.0863 -27476.5173 308.7400 -368.0940 -321.9854 310370.9473 17.6337 17.8269 PRESSURE: 45421000 -81.5991 -162.759 -57.4884 -162.759 48.2514 12.5491 -57.4884 12.5491 312.596 GPRESSURE: 45421000 -110.053 35.1633 5.63926 -162.819 128.14 -99.56 211.792 35.1433 277.305 PRESSAVG: 45421000 -30.1366 -25.2871 6.53934 -25.2871 35.7089 6.60357 6.53934 6.60357 -26.9802 GPRESSAVG: 45421000 -30.6069 -24.917 10.3668 -24.2245 35.5169 7.22758 9.02774 6.85198 -26.7098 TIMING: 45421000 CPU: 37993.4, 0.00842287/step Wall: 37993.4, 0.00842287/step, 10.7134 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45421000 1860.1315 10367.9097 6877.0503 75.4486 -67688.1622 -839.9923 0.0000 0.0000 21795.5151 -27552.0993 308.0034 -49347.6143 -27379.8903 309.1083 93.0826 98.4639 308926.8629 -7.1360 -7.2666 LDB: ============= START OF LOAD BALANCING ============== 37996.5 LDB: ============== END OF LOAD BALANCING =============== 37996.5 LDB: =============== DONE WITH MIGRATION ================ 37996.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37996.8 LDB: Largest compute 952 load 0.041491 is 14.0% of average load 0.297403 LDB: Average compute 0.010246 is 3.4% of average load 0.297403 LDB: TIME 37996.8 LOAD: AVG 0.297403 MAX 0.327831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 37996.8 LOAD: AVG 0.297403 MAX 0.327831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 37996.8 LOAD: AVG 0.297403 MAX 0.313386 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 37996.8 LDB: =============== DONE WITH MIGRATION ================ 37996.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45421500 355.712 -205.258 2.31757 -205.258 -211.141 -43.4323 2.31757 -43.4323 -721.961 GPRESSURE: 45421500 270.821 -279.129 -222.961 -284.825 -36.2879 -208.67 9.54517 96.3786 -718.753 PRESSAVG: 45421500 -66.1853 -34.9608 22.5 -34.9608 31.5023 -7.74443 22.5 -7.74443 -16.0653 GPRESSAVG: 45421500 -65.4559 -33.4908 23.0496 -34.5559 33.2536 -6.81405 21.7248 -8.23381 -16.7186 TIMING: 45421500 CPU: 37997.6, 0.00846931/step Wall: 37997.6, 0.00846931/step, 10.7713 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45421500 1892.4978 10340.7687 6846.9188 91.1624 -67854.0511 -681.5359 0.0000 0.0000 21892.7364 -27471.5029 309.3773 -49364.2393 -27300.6246 309.7308 -192.4633 -161.4068 310157.9850 -16.9161 -16.3070 PRESSURE: 45422000 299.537 -286.437 -228.314 -286.437 -303.821 -280.721 -228.314 -280.721 1025.44 GPRESSURE: 45422000 277.553 -295.746 -210.01 -115.992 -133.203 -292.905 -130.363 -251.969 841.739 PRESSAVG: 45422000 -20.99 112.289 14.9977 112.289 62.9217 -71.9317 14.9977 -71.9317 -16.8186 GPRESSAVG: 45422000 -22.162 111.067 13.7435 111.398 61.0541 -72.5356 14.7884 -71.8553 -13.3276 TIMING: 45422000 CPU: 38001.8, 0.00838212/step Wall: 38001.8, 0.00838212/step, 10.6593 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45422000 1835.9189 10438.0722 6889.7724 80.9827 -68053.5783 -608.9011 0.0000 0.0000 22032.1526 -27385.5806 311.3475 -49417.7332 -27207.4877 310.1720 340.3839 328.6963 309967.1051 8.3710 8.5215 PRESSURE: 45422500 378.584 -201.305 -384.927 -201.305 427.793 25.9045 -384.927 25.9045 210.188 GPRESSURE: 45422500 349.728 -247.056 -312.391 -227.288 431.952 92.0389 -397.75 134.489 225.592 PRESSAVG: 45422500 -9.68473 23.6472 8.52205 23.6472 69.345 10.8676 8.52205 10.8676 13.2612 GPRESSAVG: 45422500 -9.89357 23.2538 10.2221 22.8058 68.0844 11.9375 4.96163 9.32416 13.4386 TIMING: 45422500 CPU: 38006, 0.00841597/step Wall: 38006, 0.00841597/step, 10.7011 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45422500 1818.6676 10315.3482 6885.5909 81.4688 -68030.9255 -673.2314 0.0000 0.0000 21936.2081 -27666.8733 309.9916 -49603.0814 -27504.4930 308.7747 338.8546 335.7572 309047.4665 24.3072 23.8765 LDB: ============= START OF LOAD BALANCING ============== 38009.9 LDB: ============== END OF LOAD BALANCING =============== 38009.9 LDB: =============== DONE WITH MIGRATION ================ 38009.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38010.2 LDB: Largest compute 754 load 0.041324 is 13.8% of average load 0.299022 LDB: Average compute 0.010296 is 3.4% of average load 0.299022 LDB: TIME 38010.2 LOAD: AVG 0.299022 MAX 0.320876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38010.2 LOAD: AVG 0.299022 MAX 0.320876 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38010.2 LOAD: AVG 0.299022 MAX 0.315281 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38010.2 LDB: =============== DONE WITH MIGRATION ================ 38010.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45423000 -218.757 -188.158 -583.495 -188.158 -27.576 -258.312 -583.495 -258.312 -29.4231 GPRESSURE: 45423000 -147.281 -293.433 -700.523 22.4531 -204.47 -170.437 -497.932 -363.012 85.1833 PRESSAVG: 45423000 -61.2042 34.5688 31.854 34.5688 86.5479 29.0072 31.854 29.0072 9.26679 GPRESSAVG: 45423000 -60.6699 32.4525 32.0172 34.8979 87.7201 27.3281 32.4475 30.8265 9.38994 TIMING: 45423000 CPU: 38010.2, 0.00840434/step Wall: 38010.2, 0.00840434/step, 10.6852 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45423000 1845.4940 10290.7285 6867.6740 97.0781 -67989.1320 -587.0450 0.0000 0.0000 21752.9827 -27722.2199 307.4024 -49475.2026 -27554.9100 308.3789 -91.9186 -88.8560 309913.8744 11.5368 12.1467 PRESSURE: 45423500 244.05 -252.7 -84.7076 -252.7 182.817 -62.6219 -84.7076 -62.6219 -157.408 GPRESSURE: 45423500 325.406 -76.7943 -201.029 -118.793 233.83 -122.847 -197.555 -117.581 -266.55 PRESSAVG: 45423500 -11.1291 55.0562 -46.6068 55.0562 10.2193 -2.24765 -46.6068 -2.24765 -8.60517 GPRESSAVG: 45423500 -10.7923 53.0882 -43.6513 57.1511 10.5037 -3.60415 -45.0131 -2.63076 -8.62376 TIMING: 45423500 CPU: 38014.4, 0.00834095/step Wall: 38014.4, 0.00834095/step, 10.6034 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45423500 1840.1711 10333.9805 6804.5178 86.6827 -68099.8966 -425.9533 0.0000 0.0000 21845.4903 -27615.0076 308.7097 -49460.4978 -27445.7347 307.6893 89.8197 97.5622 310417.6584 -3.1716 -2.9708 PRESSURE: 45424000 97.3078 77.9374 -93.9844 77.9374 -406.978 106.804 -93.9844 106.804 -309.442 GPRESSURE: 45424000 89.5527 73.221 -16.2477 220.346 -299.499 58.7206 -246.086 91.5906 -321.829 PRESSAVG: 45424000 -59.5755 -10.072 -10.589 -10.072 58.1663 39.6714 -10.589 39.6714 -1.2309 GPRESSAVG: 45424000 -60.2416 -10.4236 -8.43053 -11.4376 59.3963 39.5963 -12.5426 39.1825 -1.11813 TIMING: 45424000 CPU: 38018.6, 0.00839136/step Wall: 38018.6, 0.00839136/step, 10.6664 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45424000 1901.6180 10344.4611 6859.7785 84.4085 -67675.3742 -817.7180 0.0000 0.0000 21944.7438 -27358.0824 310.1123 -49302.8262 -27192.6225 309.4284 -206.3708 -177.2582 309995.7426 -0.8800 -0.6545 LDB: ============= START OF LOAD BALANCING ============== 38023.3 LDB: ============== END OF LOAD BALANCING =============== 38023.3 LDB: =============== DONE WITH MIGRATION ================ 38023.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38023.6 LDB: Largest compute 388 load 0.040844 is 13.7% of average load 0.297751 LDB: Average compute 0.010269 is 3.4% of average load 0.297751 LDB: TIME 38023.6 LOAD: AVG 0.297751 MAX 0.320867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38023.6 LOAD: AVG 0.297751 MAX 0.320867 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38023.6 LOAD: AVG 0.297751 MAX 0.313884 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38023.6 LDB: =============== DONE WITH MIGRATION ================ 38023.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45424500 287.441 -94.436 48.4393 -94.436 95.8805 -51.9444 48.4393 -51.9444 11.0528 GPRESSURE: 45424500 340.939 99.4529 32.3012 -36.3181 95.8942 -91.9404 194.747 -52.1717 33.4284 PRESSAVG: 45424500 -1.31587 26.9256 -32.7451 26.9256 45.2254 4.32185 -32.7451 4.32185 -45.9522 GPRESSAVG: 45424500 -1.6807 28.2041 -34.055 27.1714 47.0644 2.91623 -32.7109 5.16348 -47.1834 TIMING: 45424500 CPU: 38022.8, 0.00840935/step Wall: 38022.8, 0.00840935/step, 10.6881 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45424500 1943.5677 10371.8602 6894.8539 87.6234 -68101.8359 -499.4659 0.0000 0.0000 21811.7416 -27491.6551 308.2327 -49303.3966 -27318.5655 309.3394 131.4581 156.7539 309882.8351 -0.6809 -0.5999 WRITING COORDINATES TO DCD FILE AT STEP 45425000 WRITING COORDINATES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45425000 234.201 70.6478 -40.4715 70.6478 584.834 -59.2245 -40.4715 -59.2245 113.518 GPRESSURE: 45425000 428.437 167.063 -100.929 48.18 480.76 -14.0621 -168.444 29.7014 177.631 PRESSAVG: 45425000 -48.463 -29.5354 -7.14715 -29.5354 58.2597 17.1141 -7.14715 17.1141 26.0411 GPRESSAVG: 45425000 -48.8412 -29.493 -5.67057 -29.0272 56.3909 17.8052 -7.757 20.6981 26.7788 TIMING: 45425000 CPU: 38027, 0.00841974/step Wall: 38027, 0.00841974/step, 10.7001 hours remaining, 3851.671875 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: 45425000 1834.2058 10475.3608 6847.3430 81.2087 -67872.8434 -564.2471 0.0000 0.0000 21722.0429 -27476.9293 306.9652 -49198.9722 -27313.4767 308.4403 310.8508 362.2757 310789.7254 11.9460 11.4428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45425000 PRESSURE: 45425500 39.9381 80.9663 259.34 80.9663 -263.076 20.257 259.34 20.257 -284.258 GPRESSURE: 45425500 50.5382 235.613 365.344 98.7853 -339.383 102.306 202.929 -127.283 -132.404 PRESSAVG: 45425500 -9.06344 1.27033 41.0204 1.27033 54.91 37.2298 41.0204 37.2298 -2.7706 GPRESSAVG: 45425500 -8.59473 2.32401 40.1431 1.5423 54.8782 38.8719 41.0373 34.928 -3.60732 TIMING: 45425500 CPU: 38031.2, 0.00840147/step Wall: 38031.2, 0.00840147/step, 10.6757 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45425500 1868.3712 10496.5731 6841.1765 88.7210 -68139.7455 -498.9326 0.0000 0.0000 21908.9636 -27434.8727 309.6066 -49343.8363 -27272.3349 310.2425 -169.1320 -140.4162 311135.8112 14.3586 14.2254 LDB: ============= START OF LOAD BALANCING ============== 38036.8 LDB: ============== END OF LOAD BALANCING =============== 38036.8 LDB: =============== DONE WITH MIGRATION ================ 38036.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38037.1 LDB: Largest compute 952 load 0.039625 is 13.3% of average load 0.298578 LDB: Average compute 0.010267 is 3.4% of average load 0.298578 LDB: TIME 38037.1 LOAD: AVG 0.298578 MAX 0.315173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38037.1 LOAD: AVG 0.298578 MAX 0.315173 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38037.1 LOAD: AVG 0.298578 MAX 0.314619 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38037.1 LDB: =============== DONE WITH MIGRATION ================ 38037.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45426000 -579.322 -221.057 -139.804 -221.057 -368.225 -74.4738 -139.804 -74.4738 -813.807 GPRESSURE: 45426000 -541.687 -264.258 -184.054 -54.8411 -302.835 -97.7245 -272.32 -19.1718 -863.525 PRESSAVG: 45426000 -52.0942 -20.3072 -3.9491 -20.3072 38.6811 -8.96291 -3.9491 -8.96291 -19.3325 GPRESSAVG: 45426000 -52.2223 -20.8656 -3.34924 -19.6789 38.1756 -10.8168 -5.6232 -7.79892 -18.8461 TIMING: 45426000 CPU: 38035.4, 0.00840097/step Wall: 38035.4, 0.00840097/step, 10.6739 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45426000 1952.4690 10414.9396 6826.8184 89.8959 -67571.8912 -817.0565 0.0000 0.0000 21888.5945 -27216.2305 309.3188 -49104.8250 -27041.5442 310.3402 -587.1181 -569.3492 310923.6866 -10.9152 -10.9643 PRESSURE: 45426500 15.5917 -273.74 -73.9491 -273.74 389.499 -103.201 -73.9491 -103.201 12.0217 GPRESSURE: 45426500 -84.8348 -178.672 -84.4798 -247.952 482.721 -84.0419 -87.4071 -257.729 57.2073 PRESSAVG: 45426500 -21.1623 22.3033 12.8626 22.3033 25.8055 18.0063 12.8626 18.0063 -8.25261 GPRESSAVG: 45426500 -20.3086 22.4482 12.0195 20.6717 28.8734 19.4239 12.5772 18.3707 -8.21207 TIMING: 45426500 CPU: 38039.6, 0.00838723/step Wall: 38039.6, 0.00838723/step, 10.6553 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45426500 1881.4103 10334.1926 6901.3051 90.8384 -67832.1153 -686.9685 0.0000 0.0000 21953.9060 -27357.4314 310.2417 -49311.3374 -27184.2681 310.5156 139.0374 151.6979 310220.1475 -1.2031 0.1176 PRESSURE: 45427000 -159.183 164.231 36.155 164.231 192.94 -166.213 36.155 -166.213 -238.545 GPRESSURE: 45427000 -158.162 306.816 15.0258 242.989 106.957 -57.5289 209.6 -24.3763 -125.907 PRESSAVG: 45427000 -29.9599 -6.35934 -13.7039 -6.35934 22.3926 -4.23031 -13.7039 -4.23031 0.550116 GPRESSAVG: 45427000 -29.0856 -5.90549 -13.2208 -6.40619 19.3782 -3.072 -13.7125 -4.27901 1.0575 TIMING: 45427000 CPU: 38043.8, 0.00836198/step Wall: 38043.8, 0.00836198/step, 10.622 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45427000 1876.4501 10385.7613 6814.0458 89.1947 -67868.7120 -571.2297 0.0000 0.0000 21854.0001 -27420.4897 308.8299 -49274.4898 -27252.3494 309.3515 -68.2629 -59.0373 312141.8869 -2.3391 -2.8833 PRESSURE: 45427500 11.9231 42.411 135.343 42.411 280.134 -81.0356 135.343 -81.0356 316.525 GPRESSURE: 45427500 27.7291 319.717 113.6 -48.5668 407.453 -250.065 -29.8623 143.349 278.314 PRESSAVG: 45427500 -72.9423 3.6395 47.7902 3.6395 29.27 -58.6869 47.7902 -58.6869 5.21345 GPRESSAVG: 45427500 -73.636 4.85125 47.4568 5.39 29.2327 -58.962 46.3077 -57.717 4.65103 TIMING: 45427500 CPU: 38047.9, 0.00837059/step Wall: 38047.9, 0.00837059/step, 10.6318 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45427500 1840.6485 10199.8510 6899.8941 85.1357 -67793.3095 -519.3060 0.0000 0.0000 21810.6935 -27476.3927 308.2179 -49287.0862 -27302.1634 309.3389 202.8609 237.8320 312302.9931 -12.8196 -13.2508 LDB: ============= START OF LOAD BALANCING ============== 38050.2 LDB: ============== END OF LOAD BALANCING =============== 38050.2 LDB: =============== DONE WITH MIGRATION ================ 38050.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38050.5 LDB: Largest compute 754 load 0.042860 is 14.5% of average load 0.295639 LDB: Average compute 0.010174 is 3.4% of average load 0.295639 LDB: TIME 38050.5 LOAD: AVG 0.295639 MAX 0.320016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38050.5 LOAD: AVG 0.295639 MAX 0.320016 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38050.5 LOAD: AVG 0.295639 MAX 0.311773 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38050.5 LDB: =============== DONE WITH MIGRATION ================ 38050.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45428000 -123.719 -387.028 105.563 -387.028 80.2821 167.933 105.563 167.933 318.813 GPRESSURE: 45428000 -17.8574 -313.168 143.876 -548.822 83.3699 175.018 292.345 145.441 245.109 PRESSAVG: 45428000 7.18286 20.1959 27.9368 20.1959 12.4189 -73.8791 27.9368 -73.8791 5.44215 GPRESSAVG: 45428000 8.34875 19.7017 29.1637 19.1242 11.1796 -74.2684 26.2661 -75.3811 7.51753 TIMING: 45428000 CPU: 38052.2, 0.00845102/step Wall: 38052.2, 0.00845101/step, 10.7328 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45428000 1901.6600 10282.0951 6869.3733 88.2673 -67791.5490 -671.5485 0.0000 0.0000 22036.8532 -27284.8486 311.4139 -49321.7018 -27107.5533 309.0555 91.7922 103.5406 311471.1423 8.3480 9.0153 PRESSURE: 45428500 155.173 74.613 255.445 74.613 -47.4399 35.2856 255.445 35.2856 470.627 GPRESSURE: 45428500 126.997 -52.8316 127.654 32.8907 -7.1892 -2.69138 390.194 -31.3772 490.191 PRESSAVG: 45428500 -11.7855 16.7105 23.9696 16.7105 -9.60491 -37.7397 23.9696 -37.7397 -18.9499 GPRESSAVG: 45428500 -11.2007 16.4262 25.1438 17.2336 -10.2423 -36.3534 25.8246 -38.543 -18.5139 TIMING: 45428500 CPU: 38056.4, 0.00843926/step Wall: 38056.4, 0.00843926/step, 10.7167 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45428500 1868.6912 10383.0596 6857.3850 92.7723 -67784.5433 -455.6926 0.0000 0.0000 21969.2160 -27069.1118 310.4581 -49038.3278 -26900.0493 309.8760 192.7866 203.3328 311259.5939 -13.4468 -13.3190 PRESSURE: 45429000 301.374 486.613 91.6772 486.613 299.439 -15.6112 91.6772 -15.6112 -95.4591 GPRESSURE: 45429000 320.697 408.923 147.913 406.802 274.207 -129.232 86.1349 154.652 -99.2141 PRESSAVG: 45429000 -26.2045 -39.7445 -7.44351 -39.7445 -10.8013 34.9792 -7.44351 34.9792 -1.40118 GPRESSAVG: 45429000 -27.2799 -39.0796 -7.88638 -40.5517 -11.2143 34.2252 -6.88986 35.4478 -1.66615 TIMING: 45429000 CPU: 38060.6, 0.00844448/step Wall: 38060.6, 0.00844448/step, 10.7221 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45429000 1869.9524 10278.0469 6897.6680 86.4844 -68119.9271 -367.3807 0.0000 0.0000 22141.5311 -27213.6251 312.8932 -49355.1561 -27039.4912 311.0370 168.4511 165.2298 310535.0293 -12.8023 -13.3868 LDB: ============= START OF LOAD BALANCING ============== 38063.7 LDB: ============== END OF LOAD BALANCING =============== 38063.7 LDB: =============== DONE WITH MIGRATION ================ 38063.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38064 LDB: Largest compute 128 load 0.041714 is 14.0% of average load 0.297206 LDB: Average compute 0.010205 is 3.4% of average load 0.297206 LDB: TIME 38064 LOAD: AVG 0.297206 MAX 0.321918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38064 LOAD: AVG 0.297206 MAX 0.321918 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38064 LOAD: AVG 0.297206 MAX 0.313463 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38064 LDB: =============== DONE WITH MIGRATION ================ 38064 Info: useSync: 1 useProxySync: 0 PRESSURE: 45429500 -241.666 -52.6036 -147.296 -52.6036 -1030.26 230.413 -147.296 230.413 -640.268 GPRESSURE: 45429500 -329.74 -73.9247 -4.61014 -124.952 -841.338 284.648 -94.0581 92.813 -591.464 PRESSAVG: 45429500 20.6953 54.2791 -71.7083 54.2791 -21.861 -35.8135 -71.7083 -35.8135 -13.4513 GPRESSAVG: 45429500 20.667 56.4004 -72.7437 51.7179 -22.1212 -38.3442 -70.602 -36.6265 -12.0903 TIMING: 45429500 CPU: 38064.8, 0.00845546/step Wall: 38064.8, 0.00845546/step, 10.7349 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45429500 1835.0282 10300.3795 6910.1765 75.8601 -67873.3752 -611.4089 0.0000 0.0000 22115.6594 -27247.6804 312.5276 -49363.3398 -27068.0092 310.4378 -637.3988 -587.5140 311565.4858 -4.8723 -4.5149 WRITING COORDINATES TO DCD FILE AT STEP 45430000 WRITING COORDINATES TO RESTART FILE AT STEP 45430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45430000 469.786 310.487 -162.792 310.487 41.997 -196.428 -162.792 -196.428 358.035 GPRESSURE: 45430000 301.348 221.941 -30.1276 217.391 85.9903 207.862 45.2555 -249.745 497.597 PRESSAVG: 45430000 5.60937 10.6438 -7.2611 10.6438 14.6835 -13.4233 -7.2611 -13.4233 9.99065 GPRESSAVG: 45430000 5.30885 10.8257 -5.58042 12.0796 12.4411 -13.7736 -7.92996 -12.1606 10.7538 TIMING: 45430000 CPU: 38069.1, 0.0084782/step Wall: 38069.1, 0.0084782/step, 10.7626 hours remaining, 3851.671875 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: 45430000 1900.6845 10254.4447 6875.2503 85.3891 -68144.3062 -394.4443 0.0000 0.0000 21836.5331 -27586.4489 308.5831 -49422.9820 -27422.6107 309.4747 289.9392 294.9786 311319.6277 10.0945 9.5013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45430000 PRESSURE: 45430500 -55.8032 80.3781 -169.257 80.3781 91.0086 -367.492 -169.257 -367.492 -406.269 GPRESSURE: 45430500 -55.0428 15.4707 -119.829 -0.374518 16.4619 -187.535 -181.841 -435.058 -282.941 PRESSAVG: 45430500 15.8363 -25.7705 -15.3381 -25.7705 -19.0859 6.2947 -15.3381 6.2947 3.65321 GPRESSAVG: 45430500 16.8644 -25.1271 -15.9714 -23.7605 -18.2385 7.65792 -14.8464 6.83309 2.36749 TIMING: 45430500 CPU: 38073.3, 0.00847989/step Wall: 38073.3, 0.00847989/step, 10.7636 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45430500 1884.7270 10349.8621 6833.8103 94.5231 -67993.2697 -407.9450 0.0000 0.0000 22081.0592 -27157.2330 312.0386 -49238.2922 -26983.9842 308.8724 -123.6880 -107.1741 310422.8445 0.1345 0.3311 LDB: ============= START OF LOAD BALANCING ============== 38077.2 LDB: ============== END OF LOAD BALANCING =============== 38077.2 LDB: =============== DONE WITH MIGRATION ================ 38077.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38077.6 LDB: Largest compute 128 load 0.040359 is 13.6% of average load 0.297811 LDB: Average compute 0.010208 is 3.4% of average load 0.297811 LDB: TIME 38077.6 LOAD: AVG 0.297811 MAX 0.326701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38077.6 LOAD: AVG 0.297811 MAX 0.326701 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38077.6 LOAD: AVG 0.297811 MAX 0.314029 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38077.6 LDB: =============== DONE WITH MIGRATION ================ 38077.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45431000 431.241 447.969 -364.875 447.969 -608.228 225.608 -364.875 225.608 -63.9197 GPRESSURE: 45431000 312.025 507.286 -271.646 463.122 -534.741 23.8365 -300.611 236.979 40.6572 PRESSAVG: 45431000 -50.2758 10.0551 -74.939 10.0551 69.5885 -71.4134 -74.939 -71.4134 20.4606 GPRESSAVG: 45431000 -50.1448 11.6188 -74.6816 10.2997 67.4997 -70.9193 -75.5585 -73.4816 20.652 TIMING: 45431000 CPU: 38077.5, 0.00843811/step Wall: 38077.5, 0.00843811/step, 10.7094 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45431000 1894.9004 10435.0400 6899.2581 86.5765 -68078.9217 -404.8896 0.0000 0.0000 21856.8059 -27311.2304 308.8696 -49168.0363 -27152.6890 310.4044 -80.3023 -60.6863 310277.2076 13.2578 12.6690 PRESSURE: 45431500 -175.027 29.765 433.919 29.765 -337.636 -272.156 433.919 -272.156 -767.432 GPRESSURE: 45431500 -282.651 56.453 239.154 70.5704 -247.027 -189.695 460.147 -419.047 -665.05 PRESSAVG: 45431500 48.9658 61.4108 31.259 61.4108 52.5811 40.3056 31.259 40.3056 -9.67754 GPRESSAVG: 45431500 50.237 62.2057 32.2374 61.3084 53.6576 39.0535 30.6297 43.9051 -9.11434 TIMING: 45431500 CPU: 38081.8, 0.00844403/step Wall: 38081.8, 0.00844403/step, 10.7157 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45431500 1927.6088 10452.9811 6856.0108 75.3661 -67634.4592 -691.9543 0.0000 0.0000 22010.0966 -27004.3501 311.0358 -49014.4467 -26833.4114 310.3463 -426.6983 -398.2427 311057.5195 30.6231 31.5934 PRESSURE: 45432000 -0.958439 276.564 98.6722 276.564 598.624 -414.554 98.6722 -414.554 -626.075 GPRESSURE: 45432000 140.622 217.205 96.5092 319.178 417.598 -337.874 198.255 -137.998 -510.948 PRESSAVG: 45432000 -11.7108 34.9915 -34.8233 34.9915 -9.81128 7.51044 -34.8233 7.51044 -6.29046 GPRESSAVG: 45432000 -11.5985 35.9099 -34.1974 33.0956 -11.522 8.42262 -34.8346 8.80137 -6.88444 TIMING: 45432000 CPU: 38086, 0.00842045/step Wall: 38086, 0.00842046/step, 10.6846 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45432000 1871.7438 10368.0425 6827.3940 74.8926 -68013.2957 -462.5986 0.0000 0.0000 22257.7290 -27076.0924 314.5352 -49333.8214 -26906.6420 312.0073 -9.4699 15.7574 311293.3405 -9.2708 -10.0016 LDB: ============= START OF LOAD BALANCING ============== 38090.7 LDB: ============== END OF LOAD BALANCING =============== 38090.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38090.7 LDB: ============= START OF LOAD BALANCING ============== 38091 LDB: Largest compute 754 load 0.039767 is 13.3% of average load 0.297963 LDB: Average compute 0.010246 is 3.4% of average load 0.297963 LDB: TIME 38091 LOAD: AVG 0.297963 MAX 0.323064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38091 LOAD: AVG 0.297963 MAX 0.323064 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38091 LOAD: AVG 0.297963 MAX 0.314185 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38091.1 LDB: =============== DONE WITH MIGRATION ================ 38091.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45432500 95.8817 70.1514 8.77546 70.1514 254.856 83.381 8.77546 83.381 -532.257 GPRESSURE: 45432500 36.0922 -131.481 -105.837 22.2392 238.475 120.444 -15.9229 -30.2179 -371.156 PRESSAVG: 45432500 63.283 20.5687 -28.9337 20.5687 -24.8671 20.9698 -28.9337 20.9698 11.1129 GPRESSAVG: 45432500 62.3909 17.3106 -29.8967 21.3394 -24.9785 22.0105 -28.0607 19.7177 11.4578 TIMING: 45432500 CPU: 38090.2, 0.00839558/step Wall: 38090.2, 0.00839558/step, 10.6519 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45432500 1892.8274 10389.9308 6876.7159 91.7331 -68065.7744 -521.1338 0.0000 0.0000 22097.3334 -27238.3677 312.2686 -49335.7010 -27063.7768 311.3119 -60.5062 -32.1963 311183.1688 16.5096 16.2901 PRESSURE: 45433000 -283.134 44.5335 -159.323 44.5335 413.177 -126.169 -159.323 -126.169 -59.3817 GPRESSURE: 45433000 -148.329 -20.3204 -239.545 19.5858 315.072 3.52347 -141.999 -167.479 -31.4772 PRESSAVG: 45433000 3.44355 39.4975 -28.7535 39.4975 -35.0528 61.912 -28.7535 61.912 -2.42782 GPRESSAVG: 45433000 2.77447 40.0957 -31.9728 38.7717 -32.7597 62.6082 -29.1188 63.8947 -3.14831 TIMING: 45433000 CPU: 38094.3, 0.00837381/step Wall: 38094.3, 0.00837381/step, 10.6231 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45433000 1838.0756 10379.6168 6858.9661 86.5940 -67693.0876 -676.2343 0.0000 0.0000 21906.0939 -27299.9754 309.5661 -49206.0693 -27120.3826 310.6732 23.5536 45.0886 312001.2981 -11.3457 -11.0445 PRESSURE: 45433500 -313.051 -140.335 -432.097 -140.335 212.22 167.355 -432.097 167.355 628.299 GPRESSURE: 45433500 -183.443 -112.819 -223.903 -236.901 154.701 291.302 -406.456 -90.2159 587.182 PRESSAVG: 45433500 2.96435 6.70602 -6.64098 6.70602 -49.9222 17.7548 -6.64098 17.7548 -6.24457 GPRESSAVG: 45433500 4.21798 7.33659 -6.07433 5.9203 -50.7096 18.0762 -5.94724 16.2776 -5.19698 TIMING: 45433500 CPU: 38098.6, 0.00844998/step Wall: 38098.6, 0.00844998/step, 10.7186 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45433500 1896.5423 10346.1644 6938.2492 82.9681 -67713.2946 -550.2238 0.0000 0.0000 22037.1147 -26962.4797 311.4176 -48999.5944 -26795.9060 311.0396 175.8226 186.1464 309893.1481 -17.7341 -17.2295 LDB: ============= START OF LOAD BALANCING ============== 38104.2 LDB: ============== END OF LOAD BALANCING =============== 38104.2 LDB: =============== DONE WITH MIGRATION ================ 38104.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38104.5 LDB: Largest compute 144 load 0.039548 is 13.3% of average load 0.297305 LDB: Average compute 0.010234 is 3.4% of average load 0.297305 LDB: TIME 38104.5 LOAD: AVG 0.297305 MAX 0.319739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38104.5 LOAD: AVG 0.297305 MAX 0.319739 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38104.5 LOAD: AVG 0.297305 MAX 0.313255 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38104.5 LDB: =============== DONE WITH MIGRATION ================ 38104.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45434000 510.542 276.028 -55.2899 276.028 242.525 220.887 -55.2899 220.887 136.681 GPRESSURE: 45434000 604.549 307.124 -3.58118 162.179 159.227 288.837 11.1225 50.5322 235.476 PRESSAVG: 45434000 47.1118 103.449 7.60842 103.449 -48.001 -57.1556 7.60842 -57.1556 5.97256 GPRESSAVG: 45434000 46.2295 103.806 6.48716 103.704 -48.5089 -57.8467 7.09428 -56.3529 6.52305 TIMING: 45434000 CPU: 38102.8, 0.00841183/step Wall: 38102.8, 0.00841183/step, 10.669 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45434000 1852.1672 10376.8448 6846.5642 83.1690 -67961.6040 -455.8124 0.0000 0.0000 21820.9887 -27437.6825 308.3634 -49258.6712 -27278.4429 310.7254 296.5828 333.0838 309815.4478 1.6945 1.4145 PRESSURE: 45434500 -276.087 338.075 294.656 338.075 -321.799 4.9289 294.656 4.9289 244.176 GPRESSURE: 45434500 -161.068 248.046 323.321 85.2964 -293.025 125.812 147.124 205.593 88.8069 PRESSAVG: 45434500 -52.1998 -41.0568 -31.2997 -41.0568 26.8582 -7.26525 -31.2997 -7.26525 -18.7992 GPRESSAVG: 45434500 -52.2548 -40.4565 -31.4337 -40.31 27.7746 -6.29588 -30.7961 -5.89336 -16.7956 TIMING: 45434500 CPU: 38107, 0.00837423/step Wall: 38107, 0.00837423/step, 10.6202 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45434500 1868.4896 10392.8435 6857.8757 83.8212 -67927.7079 -619.9080 0.0000 0.0000 21903.5797 -27441.0062 309.5305 -49344.5859 -27267.9492 309.3398 -117.9037 -121.7619 309846.6367 -14.7136 -13.7586 PRESSURE: 45435000 -352.37 -68.9464 -81.0446 -68.9464 396.835 -100.967 -81.0446 -100.967 -306.04 GPRESSURE: 45435000 -421.568 -131.697 -63.8749 32.0402 437.874 -58.7221 -119.3 -105.055 -173.319 PRESSAVG: 45435000 17.517 9.64638 -30.6312 9.64638 -8.01447 -36.7561 -30.6312 -36.7561 1.92664 GPRESSAVG: 45435000 18.6963 9.59264 -30.6008 7.71033 -7.10034 -35.8431 -29.24 -39.1435 1.82936 TIMING: 45435000 CPU: 38111.2, 0.00839311/step Wall: 38111.2, 0.00839311/step, 10.6429 hours remaining, 3851.671875 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: 45435000 1873.9599 10281.7381 6844.8538 85.2196 -67787.7059 -611.8555 0.0000 0.0000 21964.6051 -27349.1850 310.3929 -49313.7900 -27169.4290 309.4024 -87.1917 -52.3376 310021.4827 3.8097 4.4751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45435000 WRITING COORDINATES TO DCD FILE AT STEP 45435000 WRITING COORDINATES TO RESTART FILE AT STEP 45435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45435500 -441.438 180.84 12.8402 180.84 -169.961 -197.536 12.8402 -197.536 -422.869 GPRESSURE: 45435500 -333.002 227.698 20.9079 100.356 -96.0431 -101.016 254.165 -216.417 -527.846 PRESSAVG: 45435500 65.1682 -2.67678 -56.9336 -2.67678 -60.2241 -91.958 -56.9336 -91.958 19.1392 GPRESSAVG: 45435500 66.0931 -1.67676 -56.496 -2.60542 -60.0154 -91.5503 -55.9995 -90.3061 17.7493 TIMING: 45435500 CPU: 38115.4, 0.00843463/step Wall: 38115.4, 0.00843463/step, 10.6944 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45435500 1859.1884 10251.8597 6916.5123 70.7437 -67950.2448 -592.9608 0.0000 0.0000 21928.0885 -27516.8129 309.8769 -49444.9015 -27341.0255 309.9153 -344.7562 -318.9636 309622.1223 8.0278 7.9423 LDB: ============= START OF LOAD BALANCING ============== 38117.6 LDB: ============== END OF LOAD BALANCING =============== 38117.6 LDB: =============== DONE WITH MIGRATION ================ 38117.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38118 LDB: Largest compute 952 load 0.039506 is 13.2% of average load 0.298881 LDB: Average compute 0.010270 is 3.4% of average load 0.298881 LDB: TIME 38118 LOAD: AVG 0.298881 MAX 0.31699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38118 LOAD: AVG 0.298881 MAX 0.31699 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38118 LOAD: AVG 0.298881 MAX 0.314591 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38118 LDB: =============== DONE WITH MIGRATION ================ 38118 Info: useSync: 1 useProxySync: 0 PRESSURE: 45436000 516.072 -253.481 141.655 -253.481 259.768 241.226 141.655 241.226 82.9172 GPRESSURE: 45436000 368.74 -342.401 80.1894 -213.63 322.534 189.091 179.805 274.858 270.986 PRESSAVG: 45436000 56.8899 113.508 -23.6052 113.508 -27.3056 -34.1581 -23.6052 -34.1581 10.7787 GPRESSAVG: 45436000 55.9824 112.221 -23.656 114.213 -23.4585 -35.0987 -23.6396 -36.8317 10.6894 TIMING: 45436000 CPU: 38119.6, 0.00843006/step Wall: 38119.6, 0.00843006/step, 10.6874 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45436000 1870.2660 10402.1914 6881.7879 80.5164 -68112.2477 -485.9096 0.0000 0.0000 21642.3393 -27721.0562 305.8388 -49363.3955 -27549.5805 308.8571 286.2526 320.7533 309625.8758 13.4543 14.4044 PRESSURE: 45436500 262.265 612.327 -319.213 612.327 -147.11 -32.1158 -319.213 -32.1158 47.9434 GPRESSURE: 45436500 175.949 525.348 -367.011 459.168 -51.1732 -48.0271 -210.402 -103.954 105.543 PRESSAVG: 45436500 28.1755 84.124 -87.9797 84.124 -32.0396 -9.57822 -87.9797 -9.57822 25.2605 GPRESSAVG: 45436500 30.3261 84.2947 -87.2512 83.0429 -34.262 -9.17732 -89.8197 -10.5068 26.3624 TIMING: 45436500 CPU: 38123.8, 0.00844681/step Wall: 38123.8, 0.00844681/step, 10.7075 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45436500 1847.0094 10312.4258 6881.8243 80.8310 -68261.3421 -347.0280 0.0000 0.0000 21868.5771 -27617.7025 309.0359 -49486.2796 -27436.4034 309.0610 54.3661 76.7727 310497.8636 7.1322 7.4755 PRESSURE: 45437000 -751.258 112.969 214.213 112.969 228.022 -90.5294 214.213 -90.5294 -334.437 GPRESSURE: 45437000 -681.869 275.89 252.078 100.64 174.223 22.0888 121.087 -154.77 -426.215 PRESSAVG: 45437000 -62.5472 -22.5675 -18.5619 -22.5675 22.3316 -66.77 -18.5619 -66.77 6.57943 GPRESSAVG: 45437000 -64.8483 -21.5053 -16.6299 -21.846 20.536 -66.213 -19.5399 -66.6666 6.93745 TIMING: 45437000 CPU: 38128, 0.0084639/step Wall: 38128, 0.0084639/step, 10.728 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45437000 1914.6711 10346.2201 6862.7895 80.1478 -67635.7922 -754.8028 0.0000 0.0000 21779.7499 -27407.0168 307.7806 -49186.7667 -27235.2066 309.7327 -285.8911 -311.2871 311235.6380 -11.2120 -12.4583 LDB: ============= START OF LOAD BALANCING ============== 38131.1 LDB: ============== END OF LOAD BALANCING =============== 38131.1 LDB: =============== DONE WITH MIGRATION ================ 38131.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38131.5 LDB: Largest compute 952 load 0.042893 is 14.5% of average load 0.296830 LDB: Average compute 0.010253 is 3.5% of average load 0.296830 LDB: TIME 38131.5 LOAD: AVG 0.29683 MAX 0.322695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38131.5 LOAD: AVG 0.29683 MAX 0.322695 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38131.5 LOAD: AVG 0.29683 MAX 0.311869 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38131.5 LDB: =============== DONE WITH MIGRATION ================ 38131.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45437500 -158.074 511.354 -337.61 511.354 414.378 -338.678 -337.61 -338.678 268.228 GPRESSURE: 45437500 -235.84 235.229 -622.417 529.051 527.083 -297.25 -251.831 -544.746 234.603 PRESSAVG: 45437500 23.8186 -11.8236 44.1531 -11.8236 -54.3435 -70.825 44.1531 -70.825 -2.96647 GPRESSAVG: 45437500 23.6902 -12.1733 41.3967 -12.4187 -51.1419 -72.1253 44.8446 -69.7696 -4.27063 TIMING: 45437500 CPU: 38132.3, 0.00840915/step Wall: 38132.3, 0.00840915/step, 10.6574 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45437500 1878.9609 10306.0006 6891.4098 82.4181 -67986.3582 -541.2667 0.0000 0.0000 21816.0390 -27552.7966 308.2935 -49368.8356 -27382.2026 309.0573 174.8440 175.2819 309114.9827 -11.1638 -10.5741 PRESSURE: 45438000 -732.948 -214.121 -194.254 -214.121 -373.831 -104.819 -194.254 -104.819 354.445 GPRESSURE: 45438000 -634.346 -394.932 -136.07 -138.339 -355.095 6.00549 -399.388 -50.9972 288.396 PRESSAVG: 45438000 -36.9844 26.8407 18.3915 26.8407 -11.9019 -28.182 18.3915 -28.182 -15.4487 GPRESSAVG: 45438000 -37.0287 27.5666 18.653 25.4296 -13.6265 -28.4136 19.8024 -27.8869 -17.227 TIMING: 45438000 CPU: 38136.4, 0.00835246/step Wall: 38136.4, 0.00835246/step, 10.5844 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45438000 1920.4538 10281.0680 6803.9036 84.9386 -68133.9961 -559.6569 0.0000 0.0000 21804.4139 -27798.8751 308.1292 -49603.2890 -27624.9529 308.1142 -250.7777 -233.6817 309951.2234 -21.4450 -22.6274 PRESSURE: 45438500 -679.065 -125.656 -122.14 -125.656 315.582 200.477 -122.14 200.477 206.775 GPRESSURE: 45438500 -578.965 -189.775 -323.663 -53.809 260.93 163.126 -118.93 -12.7575 212.025 PRESSAVG: 45438500 -41.9813 -3.00765 49.8846 -3.00765 -4.18312 4.43406 49.8846 4.43406 -22.2109 GPRESSAVG: 45438500 -42.0563 -3.31197 52.2099 -2.08914 -5.25329 4.04359 50.9596 5.56724 -22.3194 TIMING: 45438500 CPU: 38140.6, 0.00840177/step Wall: 38140.6, 0.00840177/step, 10.6457 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45438500 1874.4414 10386.9959 6897.5706 85.9040 -67928.0251 -534.1629 0.0000 0.0000 21858.7460 -27358.5300 308.8970 -49217.2760 -27193.6444 309.4352 -52.2361 -35.3366 310612.5482 -22.7918 -23.2097 LDB: ============= START OF LOAD BALANCING ============== 38144.5 LDB: ============== END OF LOAD BALANCING =============== 38144.5 LDB: =============== DONE WITH MIGRATION ================ 38144.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38144.9 LDB: Largest compute 128 load 0.038637 is 13.0% of average load 0.298173 LDB: Average compute 0.010264 is 3.4% of average load 0.298173 LDB: TIME 38144.9 LOAD: AVG 0.298173 MAX 0.322186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38144.9 LOAD: AVG 0.298173 MAX 0.322186 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38144.9 LOAD: AVG 0.298173 MAX 0.313712 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38144.9 LDB: =============== DONE WITH MIGRATION ================ 38144.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45439000 306.071 -141.961 151.626 -141.961 -109.479 -141.124 151.626 -141.124 311.935 GPRESSURE: 45439000 273.821 -88.1671 208.343 -81.5967 -16.3787 -327.937 66.5183 -211.347 340.288 PRESSAVG: 45439000 18.7152 32.5905 36.0749 32.5905 -2.71172 -18.59 36.0749 -18.59 -31.7809 GPRESSAVG: 45439000 18.6924 33.5797 36.7572 32.0791 -3.863 -19.2085 35.5498 -19.5052 -32.1943 TIMING: 45439000 CPU: 38144.9, 0.00845854/step Wall: 38144.9, 0.00845854/step, 10.7165 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45439000 1844.0192 10362.3119 6883.2165 87.1555 -68060.4493 -391.9242 0.0000 0.0000 22078.4762 -27197.1942 312.0021 -49275.6704 -27030.5513 310.6985 169.5088 199.2436 310043.6384 -5.2591 -5.7883 PRESSURE: 45439500 -199.163 -439.103 -234.826 -439.103 -877.753 78.4663 -234.826 78.4663 -569.738 GPRESSURE: 45439500 -102.569 -316.679 -262.477 -259.597 -679.568 88.1998 -201.178 -12.5235 -780.77 PRESSAVG: 45439500 36.2109 19.5276 34.1872 19.5276 18.0787 -42.2711 34.1872 -42.2711 9.63979 GPRESSAVG: 45439500 36.7039 18.0882 34.0675 20.5448 18.4352 -40.8306 36.1868 -44.9159 8.28747 TIMING: 45439500 CPU: 38149.1, 0.0084711/step Wall: 38149.1, 0.0084711/step, 10.7312 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45439500 1862.6998 10433.0513 6847.8377 88.4168 -67704.5623 -795.9034 0.0000 0.0000 22013.4566 -27255.0036 311.0833 -49268.4601 -27080.8512 310.6988 -548.8848 -520.9690 310681.3246 21.3098 21.1422 WRITING COORDINATES TO DCD FILE AT STEP 45440000 WRITING COORDINATES TO RESTART FILE AT STEP 45440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45440000 149.622 -564.175 57.3716 -564.175 307.25 -306.083 57.3716 -306.083 -90.6335 GPRESSURE: 45440000 377.442 -231.259 90.0295 -433.676 197.377 -342.759 -99.4043 -117.804 -99.8974 PRESSAVG: 45440000 30.1558 8.59247 -13.7005 8.59247 -45.8537 -51.7642 -13.7005 -51.7642 11.4924 GPRESSAVG: 45440000 30.047 8.41008 -14.281 6.45077 -44.8029 -52.9219 -14.0726 -51.3092 10.6537 TIMING: 45440000 CPU: 38153.3, 0.00843292/step Wall: 38153.3, 0.00843292/step, 10.6817 hours remaining, 3851.671875 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: 45440000 1828.3194 10155.5218 6856.1230 72.9125 -67890.8399 -535.9036 0.0000 0.0000 22052.1975 -27461.6692 311.6307 -49513.8667 -27279.0477 309.9417 122.0796 158.3075 309781.5197 -1.4019 -1.3674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45440000 LDB: ============= START OF LOAD BALANCING ============== 38158.1 LDB: ============== END OF LOAD BALANCING =============== 38158.1 LDB: =============== DONE WITH MIGRATION ================ 38158.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38158.4 LDB: Largest compute 3190 load 0.039031 is 13.1% of average load 0.298486 LDB: Average compute 0.010282 is 3.4% of average load 0.298486 LDB: TIME 38158.4 LOAD: AVG 0.298486 MAX 0.324902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38158.4 LOAD: AVG 0.298486 MAX 0.324902 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38158.4 LOAD: AVG 0.298486 MAX 0.314081 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38158.4 LDB: =============== DONE WITH MIGRATION ================ 38158.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45440500 159.431 -89.5578 97.4291 -89.5578 909.897 -50.2027 97.4291 -50.2027 283.864 GPRESSURE: 45440500 340.143 -329.764 161.9 -43.1416 907.974 -96.7164 98.5251 13.3431 243.534 PRESSAVG: 45440500 -74.0547 -4.56304 -5.72355 -4.56304 40.2489 -109.139 -5.72355 -109.139 -16.7123 GPRESSAVG: 45440500 -75.1972 -5.56523 -6.15302 -4.74015 41.3207 -110.679 -5.54145 -110.334 -17.84 TIMING: 45440500 CPU: 38157.5, 0.00845813/step Wall: 38157.5, 0.00845813/step, 10.7125 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45440500 1829.5314 10268.1941 6919.7812 77.4692 -67890.0159 -529.1401 0.0000 0.0000 21851.8954 -27472.2846 308.8002 -49324.1801 -27303.0726 309.2080 451.0637 497.2168 309527.3211 -16.8393 -17.2388 PRESSURE: 45441000 -357.49 256.603 -438.909 256.603 44.1196 -16.4755 -438.909 -16.4755 618.954 GPRESSURE: 45441000 -301.268 233.221 -292.789 57.797 -92.4432 -73.6569 -351.705 117.621 708.326 PRESSAVG: 45441000 -6.29714 -2.24154 56.4549 -2.24154 33.2194 12.1183 56.4549 12.1183 19.36 GPRESSAVG: 45441000 -6.54362 -2.73113 55.134 -1.52233 32.628 10.2913 55.1207 12.5606 20.6126 TIMING: 45441000 CPU: 38161.8, 0.00846438/step Wall: 38161.8, 0.00846438/step, 10.7192 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45441000 1909.0288 10354.4920 6866.0642 80.9687 -67850.4552 -604.5919 0.0000 0.0000 21767.2658 -27477.2277 307.6042 -49244.4935 -27299.0927 309.0700 101.8612 104.8716 310209.0375 15.4274 15.5657 PRESSURE: 45441500 -13.142 -634.312 7.67422 -634.312 -1029.94 -408.929 7.67422 -408.929 402.612 GPRESSURE: 45441500 99.4736 -450.614 185.293 -409.82 -830.902 -346.821 70.4517 -282.279 157.34 PRESSAVG: 45441500 89.2973 -16.829 29.6232 -16.829 -81.5801 -8.13912 29.6232 -8.13912 -17.8979 GPRESSAVG: 45441500 90.4329 -16.4552 29.8277 -16.0625 -81.4969 -6.45467 30.2239 -8.2224 -18.9165 TIMING: 45441500 CPU: 38166, 0.00846525/step Wall: 38166, 0.00846524/step, 10.7191 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45441500 1859.0486 10328.0425 6875.1353 75.9498 -68044.5951 -640.3591 0.0000 0.0000 21881.6784 -27665.0997 309.2210 -49546.7781 -27490.4595 309.3218 -213.4890 -191.3626 308866.6451 -3.3936 -3.3268 LDB: ============= START OF LOAD BALANCING ============== 38171.6 LDB: ============== END OF LOAD BALANCING =============== 38171.6 LDB: =============== DONE WITH MIGRATION ================ 38171.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38172 LDB: Largest compute 1114 load 0.039722 is 13.3% of average load 0.298555 LDB: Average compute 0.010285 is 3.4% of average load 0.298555 LDB: TIME 38172 LOAD: AVG 0.298555 MAX 0.326149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38172 LOAD: AVG 0.298555 MAX 0.326149 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38172 LOAD: AVG 0.298555 MAX 0.314866 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38172 LDB: =============== DONE WITH MIGRATION ================ 38172 Info: useSync: 1 useProxySync: 0 PRESSURE: 45442000 931.935 92.9921 -110.811 92.9921 485.619 -495.1 -110.811 -495.1 560.201 GPRESSURE: 45442000 957.888 70.2176 -49.8941 -34.508 572.035 -431.855 -235.107 -521.892 521.677 PRESSAVG: 45442000 56.3835 -17.5878 -21.6474 -17.5878 -23.4426 -12.0842 -21.6474 -12.0842 20.2658 GPRESSAVG: 45442000 55.7693 -16.7551 -21.8378 -19.2945 -24.1638 -14.0281 -23.5102 -13.7211 21.5826 TIMING: 45442000 CPU: 38170.2, 0.00845674/step Wall: 38170.2, 0.00845674/step, 10.7072 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45442000 1860.2820 10293.5821 6843.6119 75.1992 -67938.6744 -464.6740 0.0000 0.0000 21881.3154 -27449.3578 309.2159 -49330.6732 -27274.3498 309.4571 659.2515 683.8667 309199.2198 17.7356 17.7294 PRESSURE: 45442500 -406.005 -0.283863 -151.655 -0.283863 -62.6223 468.405 -151.655 468.405 -48.7477 GPRESSURE: 45442500 -333.828 143.926 -308.911 -197.155 -20.5418 208.882 -137.261 292.5 -112.555 PRESSAVG: 45442500 95.5402 32.3551 35.6895 32.3551 -53.4819 49.0567 35.6895 49.0567 5.68564 GPRESSAVG: 45442500 96.4032 32.2 34.7984 31.7969 -53.079 48.511 37.9089 48.0543 5.14323 TIMING: 45442500 CPU: 38174.4, 0.00840354/step Wall: 38174.4, 0.00840354/step, 10.6386 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45442500 1859.3300 10514.6303 6841.9192 75.5577 -68108.3594 -567.1732 0.0000 0.0000 21729.7893 -27654.3060 307.0746 -49384.0953 -27476.6267 309.5656 -172.4583 -155.6414 310055.3758 15.9147 16.1558 PRESSURE: 45443000 26.9373 196.072 -33.7656 196.072 -171.72 410.371 -33.7656 410.371 -645.486 GPRESSURE: 45443000 85.2812 235.187 -0.0628991 214.864 -103.084 362.816 -7.04588 439.066 -681.919 PRESSAVG: 45443000 91.7307 -14.1509 -17.4407 -14.1509 -29.7334 37.9655 -17.4407 37.9655 -4.04112 GPRESSAVG: 45443000 90.1745 -15.8136 -18.661 -14.2291 -29.7729 35.0099 -17.563 39.0268 -3.24383 TIMING: 45443000 CPU: 38178.6, 0.00842386/step Wall: 38178.6, 0.00842386/step, 10.6632 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45443000 1893.7601 10251.4897 6881.2183 87.0027 -68112.8417 -582.4524 0.0000 0.0000 21763.6507 -27818.1725 307.5531 -49581.8232 -27650.1203 308.5383 -263.4230 -233.2407 308919.6440 19.3187 19.0526 PRESSURE: 45443500 674.906 -348.593 398.461 -348.593 50.81 -94.3523 398.461 -94.3523 280.614 GPRESSURE: 45443500 652.61 -193.627 284.737 -280.109 56.38 -110.006 341.83 -60.7564 428.197 PRESSAVG: 45443500 17.9584 17.6293 -29.4584 17.6293 -15.3565 36.514 -29.4584 36.514 7.07398 GPRESSAVG: 45443500 18.653 18.3425 -28.5588 16.229 -16.1631 36.1545 -29.3296 36.2474 5.60291 TIMING: 45443500 CPU: 38182.9, 0.00844119/step Wall: 38182.9, 0.00844119/step, 10.684 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45443500 1812.5740 10368.4781 6844.6813 89.3174 -68079.3720 -542.9804 0.0000 0.0000 22050.8857 -27456.4159 311.6122 -49507.3016 -27281.0689 309.1758 335.4435 379.0622 309723.6605 3.2253 2.6976 LDB: ============= START OF LOAD BALANCING ============== 38185.1 LDB: ============== END OF LOAD BALANCING =============== 38185.1 LDB: =============== DONE WITH MIGRATION ================ 38185.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38185.4 LDB: Largest compute 754 load 0.039325 is 13.2% of average load 0.298520 LDB: Average compute 0.010294 is 3.4% of average load 0.298520 LDB: TIME 38185.4 LOAD: AVG 0.29852 MAX 0.326352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38185.4 LOAD: AVG 0.29852 MAX 0.326352 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38185.4 LOAD: AVG 0.29852 MAX 0.314179 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38185.4 LDB: =============== DONE WITH MIGRATION ================ 38185.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45444000 455.36 -128.738 74.6095 -128.738 -507.638 162.235 74.6095 162.235 -117.094 GPRESSURE: 45444000 469.536 -22.8357 -83.5859 -167.294 -379.661 -14.2983 71.0794 -60.4532 -179.48 PRESSAVG: 45444000 -1.76244 3.48459 53.5673 3.48459 5.19772 -1.51802 53.5673 -1.51802 -18.1713 GPRESSAVG: 45444000 -0.534847 2.38747 55.3089 3.32321 6.06361 -2.78677 50.702 -1.78419 -18.7213 TIMING: 45444000 CPU: 38187.1, 0.00844612/step Wall: 38187.1, 0.00844612/step, 10.689 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45444000 1857.1245 10364.5977 6872.3020 91.3006 -67861.6370 -637.4308 0.0000 0.0000 21867.3814 -27446.3615 309.0190 -49313.7429 -27281.7788 309.8142 -56.4570 -29.8683 309374.1367 -4.9120 -4.3975 PRESSURE: 45444500 666.665 21.5157 -266.319 21.5157 -193.742 -245.189 -266.319 -245.189 -308.768 GPRESSURE: 45444500 574.997 -57.8659 -218.931 172.657 -177.406 -211.249 -194.154 -56.3761 -188.917 PRESSAVG: 45444500 -25.2042 37.6175 -47.1678 37.6175 -3.63946 -35.5617 -47.1678 -35.5617 -1.80852 GPRESSAVG: 45444500 -24.7021 38.5228 -47.2323 38.997 -4.19745 -32.6553 -44.4635 -35.823 -3.2523 TIMING: 45444500 CPU: 38191.3, 0.00838069/step Wall: 38191.3, 0.00838069/step, 10.6051 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45444500 1894.9299 10293.6761 6849.3820 68.0069 -67918.4636 -593.5014 0.0000 0.0000 21908.9028 -27497.0674 309.6058 -49405.9701 -27328.6604 309.2604 54.7186 69.5580 310643.4273 -10.2174 -10.7173 WRITING COORDINATES TO DCD FILE AT STEP 45445000 WRITING COORDINATES TO RESTART FILE AT STEP 45445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45445000 -132.721 33.3406 -507.261 33.3406 101.176 -201.778 -507.261 -201.778 -37.7271 GPRESSURE: 45445000 103.259 140.762 -376.42 126.723 139.875 -245.416 -372.656 -186.014 -162.172 PRESSAVG: 45445000 46.4545 62.0786 -91.2342 62.0786 16.9505 52.1394 -91.2342 52.1394 -2.76408 GPRESSAVG: 45445000 46.1784 59.9584 -90.1901 61.6696 16.5127 52.9766 -89.6364 50.4724 -1.91997 TIMING: 45445000 CPU: 38195.5, 0.00842154/step Wall: 38195.5, 0.00842154/step, 10.6556 hours remaining, 3851.671875 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: 45445000 1866.6903 10332.3061 6884.4239 96.2674 -67892.7860 -586.5041 0.0000 0.0000 21905.9822 -27393.6202 309.5645 -49299.6024 -27218.6593 309.7593 -23.0908 26.9876 310316.7376 20.2136 20.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45445000 LDB: ============= START OF LOAD BALANCING ============== 38198.6 LDB: ============== END OF LOAD BALANCING =============== 38198.6 LDB: =============== DONE WITH MIGRATION ================ 38198.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38198.9 LDB: Largest compute 127 load 0.041340 is 13.9% of average load 0.297982 LDB: Average compute 0.010260 is 3.4% of average load 0.297982 LDB: TIME 38198.9 LOAD: AVG 0.297982 MAX 0.321854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38198.9 LOAD: AVG 0.297982 MAX 0.321854 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38198.9 LOAD: AVG 0.297982 MAX 0.31409 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38198.9 LDB: =============== DONE WITH MIGRATION ================ 38198.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45445500 436.196 50.3992 428.663 50.3992 628.762 -107.267 428.663 -107.267 11.1493 GPRESSURE: 45445500 666.5 55.7038 326.873 -6.70345 541.951 -200.42 694.071 45.5188 -26.3507 PRESSAVG: 45445500 24.2311 6.05434 -20.813 6.05435 -57.7283 17.39 -20.813 17.39 8.82291 GPRESSAVG: 45445500 26.783 7.87041 -20.7465 3.69805 -57.6027 17.8437 -21.2805 17.8206 7.84948 TIMING: 45445500 CPU: 38199.7, 0.00841442/step Wall: 38199.7, 0.00841442/step, 10.6454 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45445500 1852.4272 10421.8427 6792.8319 81.8701 -67699.5856 -672.8019 0.0000 0.0000 21981.6270 -27241.7887 310.6335 -49223.4157 -27076.9989 310.0445 358.7026 394.0335 311044.3172 -8.2248 -7.6567 PRESSURE: 45446000 -136.642 140.864 165.367 140.864 369.976 -184.376 165.367 -184.376 -32.1582 GPRESSURE: 45446000 -129.17 146.177 22.5694 73.3161 226.808 -299.887 248.5 -145.929 97.9195 PRESSAVG: 45446000 80.7665 -7.85537 17.6668 -7.85537 -34.5424 -19.106 17.6668 -19.106 22.2095 GPRESSAVG: 45446000 80.0177 -6.81708 16.9601 -9.26154 -35.8309 -19.186 17.1078 -19.269 22.9686 TIMING: 45446000 CPU: 38203.9, 0.00834196/step Wall: 38203.9, 0.00834196/step, 10.5526 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45446000 1881.2156 10229.1328 6888.5296 97.4210 -67707.1414 -566.9297 0.0000 0.0000 21807.7482 -27370.0239 308.1763 -49177.7720 -27195.3184 311.1194 67.0585 65.1858 311326.1140 22.8112 22.3851 PRESSURE: 45446500 230.018 279.278 -12.9992 279.278 413.069 241.154 -12.9992 241.154 94.9799 GPRESSURE: 45446500 379.568 284.481 78.3512 -27.7878 367.025 309.587 -20.2407 74.3128 108.051 PRESSAVG: 45446500 1.3727 35.1141 -23.7713 35.1141 -87.3792 26.021 -23.7713 26.021 -37.6066 GPRESSAVG: 45446500 2.50504 36.2039 -25.5432 34.1958 -86.7351 27.9743 -25.3468 25.4692 -36.4438 TIMING: 45446500 CPU: 38208, 0.00835666/step Wall: 38208, 0.00835666/step, 10.57 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45446500 1768.8034 10272.5897 6831.4063 94.2882 -67965.6848 -470.5809 0.0000 0.0000 21867.3029 -27601.8753 309.0179 -49469.1782 -27426.9201 309.3378 246.0223 284.8815 310305.3234 -41.2044 -40.2246 LDB: ============= START OF LOAD BALANCING ============== 38212 LDB: ============== END OF LOAD BALANCING =============== 38212 LDB: =============== DONE WITH MIGRATION ================ 38212 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38212.3 LDB: Largest compute 754 load 0.042664 is 14.3% of average load 0.298328 LDB: Average compute 0.010279 is 3.4% of average load 0.298328 LDB: TIME 38212.3 LOAD: AVG 0.298328 MAX 0.326618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38212.3 LOAD: AVG 0.298328 MAX 0.326618 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38212.3 LOAD: AVG 0.298328 MAX 0.314262 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38212.3 LDB: =============== DONE WITH MIGRATION ================ 38212.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45447000 -859.643 -46.9039 -209.2 -46.9039 -880.08 100.487 -209.2 100.487 -442.768 GPRESSURE: 45447000 -869.233 -173.206 -120.205 97.8677 -772.907 2.2241 -281.449 128.412 -477.185 PRESSAVG: 45447000 41.9542 72.7144 49.4028 72.7144 3.82885 25.3214 49.4028 25.3214 35.1781 GPRESSAVG: 45447000 42.1473 72.3946 49.3191 72.5404 5.78058 23.696 50.712 25.3571 34.6078 TIMING: 45447000 CPU: 38212.3, 0.00845581/step Wall: 38212.3, 0.00845581/step, 10.6943 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45447000 1917.1040 10316.1550 6861.0631 87.2774 -67728.9586 -747.2266 0.0000 0.0000 21953.7667 -27340.8190 310.2398 -49294.5857 -27170.1851 309.1219 -727.4970 -706.4419 309795.8919 26.9871 27.5119 PRESSURE: 45447500 86.2517 -92.2435 -168.86 -92.2435 -252.942 -340.895 -168.86 -340.895 52.1349 GPRESSURE: 45447500 12.8925 21.6404 -174.171 4.93688 -111.899 -328.668 -71.0861 -216.851 2.17587 PRESSAVG: 45447500 -5.52764 22.0978 -29.8108 22.0978 -79.3353 23.3463 -29.8108 23.3463 28.1273 GPRESSAVG: 45447500 -3.47037 22.6719 -30.1316 23.4737 -80.6059 23.6435 -31.1709 24.6685 26.3406 TIMING: 45447500 CPU: 38216.5, 0.00843787/step Wall: 38216.5, 0.00843787/step, 10.6704 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45447500 1876.5766 10388.8294 6897.0703 82.4998 -67788.7459 -701.3352 0.0000 0.0000 21984.5035 -27260.6015 310.6741 -49245.1051 -27094.6440 309.6316 -38.1851 -32.2767 309697.5883 -18.9119 -19.2452 PRESSURE: 45448000 -418.036 635.06 -144.275 635.06 326.409 385.633 -144.275 385.633 -31.6509 GPRESSURE: 45448000 -379.885 560.387 -159.69 706.771 455.433 181.97 -114.889 509.106 -117.583 PRESSAVG: 45448000 39.2109 96.6861 -39.8799 96.6861 19.8661 45.054 -39.8799 45.054 -18.5815 GPRESSAVG: 45448000 39.4085 95.8434 -38.0243 98.3731 18.893 45.2324 -36.9014 46.7143 -17.8437 TIMING: 45448000 CPU: 38220.7, 0.00841829/step Wall: 38220.7, 0.00841829/step, 10.6445 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45448000 1871.0936 10288.3480 6879.9710 91.8661 -67710.0458 -719.4982 0.0000 0.0000 21753.8593 -27544.4061 307.4148 -49298.2654 -27373.5892 309.8699 -41.0926 -14.0118 309435.6702 13.4985 13.4859 LDB: ============= START OF LOAD BALANCING ============== 38225.5 LDB: ============== END OF LOAD BALANCING =============== 38225.5 LDB: =============== DONE WITH MIGRATION ================ 38225.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38225.8 LDB: Largest compute 754 load 0.038948 is 13.1% of average load 0.298386 LDB: Average compute 0.010256 is 3.4% of average load 0.298386 LDB: TIME 38225.8 LOAD: AVG 0.298386 MAX 0.32139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38225.8 LOAD: AVG 0.298386 MAX 0.32139 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38225.8 LOAD: AVG 0.298386 MAX 0.314502 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38225.8 LDB: =============== DONE WITH MIGRATION ================ 38225.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45448500 87.4334 170.339 18.9447 170.339 -184.129 59.4249 18.9447 59.4249 327.296 GPRESSURE: 45448500 -108.88 476.958 69.8062 162.311 22.4881 -42.2474 -101.443 -1.83239 387.103 PRESSAVG: 45448500 -7.10796 73.565 -19.2979 73.565 38.5159 0.391927 -19.2979 0.391927 -18.1722 GPRESSAVG: 45448500 -8.52471 74.8177 -19.6164 74.316 37.7467 0.212483 -19.79 -2.32293 -18.2816 TIMING: 45448500 CPU: 38225, 0.00851286/step Wall: 38225, 0.00851287/step, 10.7629 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45448500 1887.9359 10325.8786 6881.8482 81.0550 -67748.1124 -651.7382 0.0000 0.0000 21850.7758 -27372.3571 308.7843 -49223.1329 -27200.1871 309.0039 76.8669 100.2371 310351.7138 4.4119 3.6468 PRESSURE: 45449000 -434.579 32.1225 429.026 32.1225 -339.861 -114.716 429.026 -114.716 -564.079 GPRESSURE: 45449000 -408.098 195.286 384.588 -85.2627 -227.235 -101.446 416.475 -88.4663 -620.592 PRESSAVG: 45449000 -9.57571 71.3352 23.1044 71.3352 18.806 28.1422 23.1044 28.1422 50.4184 GPRESSAVG: 45449000 -6.6496 70.5905 23.7319 69.4796 18.6616 29.369 22.7775 28.3382 50.2774 TIMING: 45449000 CPU: 38229.2, 0.00850415/step Wall: 38229.2, 0.00850415/step, 10.7507 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45449000 1942.4736 10294.9307 6828.3609 85.7085 -67639.5378 -597.7755 0.0000 0.0000 21976.4739 -27109.3657 310.5606 -49085.8396 -26933.5307 310.5242 -446.1732 -418.6417 310707.7453 19.8829 20.7631 PRESSURE: 45449500 582.294 28.083 225.491 28.083 406.475 -65.6084 225.491 -65.6084 -16.9941 GPRESSURE: 45449500 438.903 103.483 191.044 189.336 379.06 3.05232 239.064 -290.044 87.7442 PRESSAVG: 45449500 -0.670138 64.3243 -19.3257 64.3243 14.0791 -60.0719 -19.3257 -60.0719 3.0408 GPRESSAVG: 45449500 -1.61498 64.6876 -21.504 63.8092 13.6398 -61.4454 -21.9843 -62.3125 4.644 TIMING: 45449500 CPU: 38233.4, 0.00834465/step Wall: 38233.4, 0.00834465/step, 10.5479 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45449500 1867.0957 10303.5617 6814.8005 85.8750 -67576.0676 -717.1602 0.0000 0.0000 22044.7592 -27177.1356 311.5256 -49221.8948 -26996.1155 311.2178 323.9251 301.9022 310539.7612 5.4833 5.5563 LDB: ============= START OF LOAD BALANCING ============== 38239 LDB: ============== END OF LOAD BALANCING =============== 38239 LDB: =============== DONE WITH MIGRATION ================ 38239 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38239.3 LDB: Largest compute 2936 load 0.038390 is 12.9% of average load 0.296969 LDB: Average compute 0.010233 is 3.4% of average load 0.296969 LDB: TIME 38239.3 LOAD: AVG 0.296969 MAX 0.312843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38239.3 LOAD: AVG 0.296969 MAX 0.312843 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38239.3 LOAD: AVG 0.296969 MAX 0.312843 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38239.3 LDB: =============== DONE WITH MIGRATION ================ 38239.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45450000 WRITING COORDINATES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45450000 -50.7467 231.743 27.6673 231.743 974.654 192.31 27.6673 192.31 770.576 GPRESSURE: 45450000 24.6279 144.253 -55.2942 358.638 848.04 229.511 -14.836 143.956 827.321 PRESSAVG: 45450000 -42.3395 71.8994 -65.2737 71.8994 30.6181 -74.1798 -65.2737 -74.1798 -5.89469 GPRESSAVG: 45450000 -42.0684 68.7438 -65.92 71.6567 33.4699 -73.9956 -66.8584 -73.5055 -4.24578 TIMING: 45450000 CPU: 38237.6, 0.00846592/step Wall: 38237.6, 0.00846592/step, 10.7 hours remaining, 3851.671875 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: 45450000 1832.5548 10520.5489 6852.7324 76.0530 -67626.0462 -601.6763 0.0000 0.0000 21892.6641 -27053.1694 309.3763 -48945.8335 -26885.7074 309.9169 564.8278 566.6627 309838.6086 -5.8720 -4.2814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45450000 PRESSURE: 45450500 20.506 -215.291 -86.2512 -215.291 72.1589 -225.686 -86.2512 -225.686 375.515 GPRESSURE: 45450500 144.45 -253.746 -13.4734 -208.202 14.1263 -237.794 74.7394 -84.324 408.289 PRESSAVG: 45450500 -69.3175 32.7064 -37.0022 32.7064 -25.7173 12.6349 -37.0022 12.6349 -26.7371 GPRESSAVG: 45450500 -69.5902 33.5069 -36.6054 32.4512 -26.5579 11.1776 -35.4331 12.9843 -26.6241 TIMING: 45450500 CPU: 38241.9, 0.00847432/step Wall: 38241.9, 0.00847432/step, 10.7094 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45450500 1837.8584 10216.7364 6877.9015 85.4270 -67651.0185 -666.2509 0.0000 0.0000 22164.8184 -27134.5278 313.2222 -49299.3462 -26957.1283 309.7349 156.0599 188.9554 311138.5891 -40.5906 -40.9241 PRESSURE: 45451000 46.4945 136.887 -165.08 136.887 314.38 566.534 -165.08 566.534 372.884 GPRESSURE: 45451000 90.4733 68.316 -141.731 57.6818 276.735 481.953 -110.571 343.815 434.486 PRESSAVG: 45451000 -4.31051 74.7966 -56.0857 74.7966 13.9431 15.3133 -56.0857 15.3133 -22.2605 GPRESSAVG: 45451000 -4.98732 77.3873 -55.9953 74.5332 13.8442 17.9582 -56.5881 14.0399 -22.861 TIMING: 45451000 CPU: 38246.1, 0.00849512/step Wall: 38246.1, 0.00849512/step, 10.7345 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45451000 1845.5779 10315.2797 6820.0681 84.7474 -67795.6898 -518.8793 0.0000 0.0000 22018.9151 -27229.9808 311.1604 -49248.8959 -27057.8719 310.4877 244.5864 267.2313 310998.4979 -4.2093 -4.6680 PRESSURE: 45451500 -248.945 -67.4743 -98.924 -67.4743 43.6324 180.778 -98.924 180.778 565.991 GPRESSURE: 45451500 -52.745 32.5212 -91.5553 115.231 -14.0395 156.734 -69.4074 359.518 536.976 PRESSAVG: 45451500 55.9215 28.2912 18.4235 28.2912 21.1459 -34.2273 18.4235 -34.2273 39.8546 GPRESSAVG: 45451500 56.3451 26.9617 19.3327 28.6652 22.5495 -33.8383 18.4043 -31.6964 40.3595 TIMING: 45451500 CPU: 38250.4, 0.00853925/step Wall: 38250.4, 0.00853926/step, 10.7891 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45451500 1823.7891 10373.9942 6905.7328 85.4052 -67779.2724 -634.9842 0.0000 0.0000 22035.6799 -27189.6554 311.3973 -49225.3353 -27011.9487 311.5700 120.2260 156.7305 310418.7322 38.9740 39.7514 LDB: ============= START OF LOAD BALANCING ============== 38252.6 LDB: ============== END OF LOAD BALANCING =============== 38252.6 LDB: =============== DONE WITH MIGRATION ================ 38252.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38253 LDB: Largest compute 754 load 0.039689 is 13.3% of average load 0.298238 LDB: Average compute 0.010260 is 3.4% of average load 0.298238 LDB: TIME 38253 LOAD: AVG 0.298238 MAX 0.322282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38253 LOAD: AVG 0.298238 MAX 0.322282 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38253 LOAD: AVG 0.298238 MAX 0.314591 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38253 LDB: =============== DONE WITH MIGRATION ================ 38253 Info: useSync: 1 useProxySync: 0 PRESSURE: 45452000 137.422 75.0395 59.0698 75.0395 -294.051 -288.015 59.0698 -288.015 -35.7747 GPRESSURE: 45452000 -20.1987 155.615 163.259 -36.3027 -182.332 -332.145 -102.364 -364.015 157.356 PRESSAVG: 45452000 -9.71475 60.6015 -43.8264 60.6015 52.6779 27.5375 -43.8264 27.5375 -2.29993 GPRESSAVG: 45452000 -10.0795 62.1136 -44.6672 58.4353 51.7301 26.9728 -43.3129 26.496 -1.79196 TIMING: 45452000 CPU: 38254.6, 0.00840327/step Wall: 38254.6, 0.00840327/step, 10.6161 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45452000 1889.7581 10294.7572 6913.7094 75.9620 -67962.7810 -428.3682 0.0000 0.0000 21971.9992 -27244.9633 310.4974 -49216.9625 -27074.4719 310.9752 -64.1345 -15.0582 311527.7243 13.5544 13.2862 PRESSURE: 45452500 -161.836 -272.198 169.633 -272.198 102.81 94.3099 169.633 94.3099 -314.734 GPRESSURE: 45452500 -84.9804 -161.578 189.602 -291.661 138.396 186.746 125.996 37.1193 -324.539 PRESSAVG: 45452500 12.4793 -21.8172 -55.0476 -21.8172 -8.33702 -18.3642 -55.0476 -18.3642 -1.17997 GPRESSAVG: 45452500 14.0314 -22.0526 -55.2016 -23.0485 -8.8839 -18.2635 -56.3882 -17.6093 0.688818 TIMING: 45452500 CPU: 38258.8, 0.00836618/step Wall: 38258.8, 0.00836618/step, 10.5681 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45452500 1880.3909 10361.5317 6808.8155 91.7294 -67741.3258 -607.8840 0.0000 0.0000 21824.1719 -27382.5703 308.4084 -49206.7422 -27225.4372 310.5319 -124.5864 -90.3746 312029.8887 0.9874 1.9454 PRESSURE: 45453000 -135.905 454.011 -46.5311 454.011 -353.764 151.258 -46.5311 151.258 -347.806 GPRESSURE: 45453000 -191.249 424.02 -331.03 227.099 -291.598 242.27 211.374 201.926 -343.778 PRESSAVG: 45453000 -21.341 11.3088 54.5101 11.3088 0.416981 -38.2331 54.5101 -38.2331 -11.5746 GPRESSAVG: 45453000 -20.0044 8.80257 52.1013 10.7311 2.17735 -35.7821 55.8567 -38.527 -11.4958 TIMING: 45453000 CPU: 38263, 0.00839044/step Wall: 38263, 0.00839044/step, 10.5976 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45453000 1821.6365 10494.8627 6870.1895 79.4543 -67764.5162 -652.6753 0.0000 0.0000 22049.4559 -27101.5926 311.5920 -49151.0485 -26931.8564 309.8858 -279.1584 -275.5416 311949.8809 -10.8329 -9.7743 LDB: ============= START OF LOAD BALANCING ============== 38266 LDB: ============== END OF LOAD BALANCING =============== 38266 LDB: =============== DONE WITH MIGRATION ================ 38266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38266.4 LDB: Largest compute 131 load 0.045875 is 15.4% of average load 0.297117 LDB: Average compute 0.010204 is 3.4% of average load 0.297117 LDB: TIME 38266.4 LOAD: AVG 0.297117 MAX 0.318815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38266.4 LOAD: AVG 0.297117 MAX 0.318815 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38266.4 LOAD: AVG 0.297117 MAX 0.313141 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38266.4 LDB: =============== DONE WITH MIGRATION ================ 38266.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45453500 -229.824 81.3918 273.862 81.3918 -399.98 -194.078 273.862 -194.078 256.337 GPRESSURE: 45453500 -170.902 -72.0162 309.479 3.46318 -399.619 -68.7703 132.707 -230.533 222.172 PRESSAVG: 45453500 7.75214 -9.03949 -24.2265 -9.03949 -15.5221 61.2644 -24.2265 61.2644 -12.1252 GPRESSAVG: 45453500 8.8595 -9.12798 -24.2024 -8.96038 -16.4606 59.6038 -25.773 63.0668 -11.582 TIMING: 45453500 CPU: 38267.2, 0.00842857/step Wall: 38267.2, 0.00842857/step, 10.6446 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45453500 1899.0022 10420.9275 6768.3046 85.8908 -67813.7246 -572.6654 0.0000 0.0000 22015.7703 -27196.4947 311.1160 -49212.2650 -27026.6665 311.3396 -124.4889 -116.1163 312040.8837 -6.6317 -6.3944 PRESSURE: 45454000 -133.853 -361.606 -213.445 -361.606 -146.687 -63.0727 -213.445 -63.0727 252.052 GPRESSURE: 45454000 -4.80285 -258.777 -358.854 -312.817 -253.969 -25.75 -228.915 -66.5172 223.253 PRESSAVG: 45454000 -8.23625 45.0347 -58.6283 45.0347 4.53531 3.45027 -58.6283 3.45027 5.08696 GPRESSAVG: 45454000 -7.72138 46.1633 -58.318 45.3017 3.81508 4.52616 -59.095 2.69427 4.69309 TIMING: 45454000 CPU: 38271.4, 0.00838835/step Wall: 38271.4, 0.00838834/step, 10.5926 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45454000 1867.0388 10290.5468 6805.0837 77.3345 -67633.7402 -751.6392 0.0000 0.0000 21858.9010 -27486.4746 308.8992 -49345.3756 -27313.4192 308.8219 -9.4963 -11.8397 311476.7362 0.4620 0.2623 PRESSURE: 45454500 134.028 -43.6301 -103.432 -43.6301 -130.048 110.469 -103.432 110.469 -147.698 GPRESSURE: 45454500 34.0552 163.914 -231.063 -84.5083 -11.1272 204.185 -202.729 -82.2696 -145.961 PRESSAVG: 45454500 -38.4127 14.4537 -48.0148 14.4537 -3.48192 13.97 -48.0148 13.97 39.3108 GPRESSAVG: 45454500 -37.779 14.5347 -47.2881 16.9166 -1.82446 15.8116 -49.2033 12.8184 40.0984 TIMING: 45454500 CPU: 38275.6, 0.00837548/step Wall: 38275.6, 0.00837549/step, 10.5752 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45454500 1872.2897 10290.8531 6756.7151 72.1836 -67769.9333 -570.0537 0.0000 0.0000 21797.7384 -27550.2072 308.0348 -49347.9456 -27382.9245 309.5552 -47.9061 -41.0110 311411.4535 -0.8613 0.1650 LDB: ============= START OF LOAD BALANCING ============== 38279.5 LDB: ============== END OF LOAD BALANCING =============== 38279.5 LDB: =============== DONE WITH MIGRATION ================ 38279.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38279.8 LDB: Largest compute 3258 load 0.037916 is 12.7% of average load 0.298997 LDB: Average compute 0.010270 is 3.4% of average load 0.298997 LDB: TIME 38279.8 LOAD: AVG 0.298997 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38279.8 LOAD: AVG 0.298997 MAX 0.325824 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38279.8 LOAD: AVG 0.298997 MAX 0.315347 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38279.8 LDB: =============== DONE WITH MIGRATION ================ 38279.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45455000 WRITING COORDINATES TO RESTART FILE AT STEP 45455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45455000 57.9706 -25.3377 95.6661 -25.3377 -479.144 -101.608 95.6661 -101.608 432.844 GPRESSURE: 45455000 188.726 32.2546 148.033 -293.388 -658.594 -309.701 123.706 -26.1467 492.366 PRESSAVG: 45455000 13.7337 59.5327 -62.8378 59.5327 -34.9489 6.13671 -62.8378 6.13671 8.82379 GPRESSAVG: 45455000 14.2692 61.5855 -61.1513 59.9767 -36.9891 5.80292 -58.9554 7.51466 10.0329 TIMING: 45455000 CPU: 38279.8, 0.00845236/step Wall: 38279.8, 0.00845236/step, 10.6711 hours remaining, 3851.671875 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: 45455000 1866.9867 10264.3224 6812.4369 94.4938 -67587.2901 -692.3344 0.0000 0.0000 22140.3749 -27101.0098 312.8768 -49241.3847 -26924.0070 310.6884 3.8900 7.4991 310898.8183 -4.1305 -4.2290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45455000 PRESSURE: 45455500 109.863 140.681 9.47118 140.681 466.531 -131.247 9.47118 -131.247 751.306 GPRESSURE: 45455500 82.1456 -129.332 41.9944 -21.1548 472.864 -440.425 304.653 29.9159 873.623 PRESSAVG: 45455500 -39.276 27.0936 -47.7502 27.0936 76.7053 -12.0435 -47.7502 -12.0435 0.958023 GPRESSAVG: 45455500 -38.7125 27.1626 -47.5578 26.2972 75.3282 -13.7959 -45.0708 -12.9346 -1.58812 TIMING: 45455500 CPU: 38284, 0.00839422/step Wall: 38284, 0.00839422/step, 10.5965 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45455500 1845.2449 10271.4276 6817.2992 71.1897 -67955.2027 -501.7390 0.0000 0.0000 21785.7291 -27666.0512 307.8651 -49451.7803 -27505.1632 310.0454 442.5670 476.2107 310341.8302 12.7957 11.6759 PRESSURE: 45456000 79.2416 217.766 54.1449 217.766 -97.1967 -588.735 54.1449 -588.735 -490.911 GPRESSURE: 45456000 190.564 135.884 122.882 225.585 -136.2 -581.207 105.43 -583.088 -484.922 PRESSAVG: 45456000 -35.9239 33.817 -5.32231 33.817 10.1649 -82.8684 -5.32231 -82.8684 6.72778 GPRESSAVG: 45456000 -36.101 35.9252 -6.44485 34.5308 12.0346 -82.8249 -5.04316 -82.6268 6.77718 TIMING: 45456000 CPU: 38288.2, 0.00835654/step Wall: 38288.2, 0.00835654/step, 10.5478 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45456000 1882.2583 10390.5922 6845.8679 81.3334 -67873.7062 -509.9893 0.0000 0.0000 21848.3932 -27335.2506 308.7507 -49183.6438 -27152.4980 308.3452 -169.6220 -143.5191 311146.5373 -6.3437 -5.7631 LDB: ============= START OF LOAD BALANCING ============== 38292.9 LDB: ============== END OF LOAD BALANCING =============== 38292.9 LDB: =============== DONE WITH MIGRATION ================ 38292.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38293.2 LDB: Largest compute 754 load 0.039498 is 13.3% of average load 0.297887 LDB: Average compute 0.010236 is 3.4% of average load 0.297887 LDB: TIME 38293.2 LOAD: AVG 0.297887 MAX 0.32917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38293.2 LOAD: AVG 0.297887 MAX 0.32917 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38293.3 LOAD: AVG 0.297887 MAX 0.312975 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38293.3 LDB: =============== DONE WITH MIGRATION ================ 38293.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45456500 -402.166 -329.27 -246.071 -329.27 -1141.3 34.3374 -246.071 34.3374 465.624 GPRESSURE: 45456500 -334.559 -347.136 -175.96 -219.206 -865.429 -73.4142 -155.729 173.954 292.201 PRESSAVG: 45456500 65.5732 7.64636 -1.69444 7.64636 -22.0072 4.66254 -1.69444 4.66254 14.0344 GPRESSAVG: 45456500 64.7577 6.14008 0.713139 11.3141 -21.4703 3.76692 -1.07318 4.16507 13.8421 TIMING: 45456500 CPU: 38292.4, 0.00842676/step Wall: 38292.4, 0.00842676/step, 10.6353 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45456500 1900.3617 10356.7632 6823.3097 88.1385 -67475.6665 -934.8900 0.0000 0.0000 22000.8293 -27241.1542 310.9048 -49241.9834 -27059.6792 311.1329 -359.2820 -302.5958 310939.7251 19.2001 19.0431 PRESSURE: 45457000 486.306 80.2756 277.208 80.2756 661.737 236.406 277.208 236.406 684.153 GPRESSURE: 45457000 554.359 106.587 105.651 233.918 642.227 310.35 115.701 161.976 684.601 PRESSAVG: 45457000 -24.5514 -32.2138 -7.9704 -32.2138 5.36178 4.09995 -7.9704 4.09995 -16.6577 GPRESSAVG: 45457000 -25.8445 -33.1945 -9.99908 -33.9195 5.55071 2.45848 -6.42506 3.379 -14.8066 TIMING: 45457000 CPU: 38296.5, 0.00836154/step Wall: 38296.5, 0.00836154/step, 10.5518 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45457000 1857.8558 10469.8582 6887.9649 87.9459 -68003.9052 -513.0736 0.0000 0.0000 21860.0506 -27353.3036 308.9154 -49213.3541 -27190.5377 310.6652 610.7322 627.0623 310619.3302 -11.9491 -11.7001 PRESSURE: 45457500 422.477 -98.2985 -184.534 -98.2985 504.421 -183.833 -184.534 -183.833 483.53 GPRESSURE: 45457500 364.122 43.7551 -282.437 -174.256 646.172 2.1297 29.4579 -194.549 432.081 PRESSAVG: 45457500 0.286169 33.2259 -1.37013 33.2259 71.5013 5.92619 -1.37013 5.92619 14.8298 GPRESSAVG: 45457500 0.000481379 35.4038 -1.04736 34.3094 73.4841 6.84894 -2.36695 5.14166 13.5409 TIMING: 45457500 CPU: 38300.7, 0.00834806/step Wall: 38300.7, 0.00834806/step, 10.5336 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45457500 1878.9088 10370.2696 6811.9017 77.2745 -67977.0998 -542.1242 0.0000 0.0000 22094.7620 -27286.1075 312.2322 -49380.8695 -27114.7632 311.2700 470.1425 480.7918 309788.9566 28.8724 29.0085 LDB: ============= START OF LOAD BALANCING ============== 38306.3 LDB: ============== END OF LOAD BALANCING =============== 38306.3 LDB: =============== DONE WITH MIGRATION ================ 38306.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38306.6 LDB: Largest compute 2936 load 0.038881 is 13.1% of average load 0.297929 LDB: Average compute 0.010244 is 3.4% of average load 0.297929 LDB: TIME 38306.6 LOAD: AVG 0.297929 MAX 0.319399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38306.6 LOAD: AVG 0.297929 MAX 0.319399 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38306.6 LOAD: AVG 0.297929 MAX 0.314109 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38306.6 LDB: =============== DONE WITH MIGRATION ================ 38306.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45458000 -728.727 72.4879 -110.405 72.4879 -291.511 210.38 -110.405 210.38 -305.711 GPRESSURE: 45458000 -602.722 -80.0125 -34.5492 81.5254 -329.784 235.154 -96.3961 139.818 -325.448 PRESSAVG: 45458000 -3.68279 4.6432 -23.3342 4.6432 40.9998 -0.554952 -23.3342 -0.554952 -13.5858 GPRESSAVG: 45458000 -3.3622 4.47983 -23.5361 5.64288 40.9258 -1.04069 -22.9956 -0.529396 -13.4333 TIMING: 45458000 CPU: 38304.9, 0.00839826/step Wall: 38304.9, 0.00839826/step, 10.5958 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45458000 1904.9462 10593.5531 6840.4844 79.2466 -68110.5367 -674.0228 0.0000 0.0000 22034.4583 -27331.8710 311.3801 -49366.3293 -27158.1306 311.0974 -441.9829 -419.3182 309716.9969 7.9104 8.0434 PRESSURE: 45458500 406.651 -43.8755 -98.9227 -43.8755 -295.054 -206.665 -98.9227 -206.665 178.973 GPRESSURE: 45458500 323.956 -261.501 -8.26328 -33.0237 -108.755 -95.1747 -153.4 -207.153 110.089 PRESSAVG: 45458500 -0.62418 -39.7813 16.2164 -39.7813 24.5624 12.3963 16.2164 12.3963 -42.5114 GPRESSAVG: 45458500 -0.196768 -41.8252 15.3632 -39.6746 26.1881 14.1952 15.2221 10.2994 -41.7776 TIMING: 45458500 CPU: 38309.1, 0.00835964/step Wall: 38309.1, 0.00835964/step, 10.5459 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45458500 1796.4064 10394.1408 6886.4944 82.1960 -67983.7595 -606.6628 0.0000 0.0000 22010.7872 -27420.3974 311.0455 -49431.1846 -27249.6573 310.4825 96.8566 108.4301 310150.7043 -6.1911 -5.2621 PRESSURE: 45459000 230.904 88.211 -169.674 88.211 570.997 -6.84303 -169.674 -6.84303 -84.725 GPRESSURE: 45459000 337.788 -29.0786 8.45505 46.6014 393.642 -41.7794 51.6767 -97.4681 53.9686 PRESSAVG: 45459000 44.5541 46.9014 2.17077 46.9014 -33.491 -2.54542 2.17077 -2.54542 15.8038 GPRESSAVG: 45459000 44.7566 47.0208 2.42944 46.9084 -33.882 -3.33726 2.07848 -2.46912 16.1128 TIMING: 45459000 CPU: 38313.4, 0.00851198/step Wall: 38313.4, 0.00851198/step, 10.7369 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45459000 1904.0208 10228.6168 6759.0210 69.5352 -67805.7504 -659.1845 0.0000 0.0000 21736.0238 -27767.7173 307.1627 -49503.7411 -27591.2501 308.2813 239.0587 261.7996 309314.5825 8.9557 8.9958 PRESSURE: 45459500 -119.771 121.401 -410.57 121.401 44.241 -55.4281 -410.57 -55.4281 27.8371 GPRESSURE: 45459500 -79.3941 88.0698 -296.505 5.20489 160.971 -41.7275 -440.143 -49.7629 -87.5643 PRESSAVG: 45459500 -21.4513 55.5896 -2.35469 55.5896 17.4316 59.0216 -2.35469 59.0216 17.6297 GPRESSAVG: 45459500 -23.0608 54.3351 -1.85195 55.8925 17.2191 58.505 -3.09121 58.2846 18.6486 TIMING: 45459500 CPU: 38317.6, 0.00844129/step Wall: 38317.6, 0.00844129/step, 10.6466 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45459500 1822.0130 10220.8553 6883.4066 66.6510 -67756.0438 -655.3391 0.0000 0.0000 21844.9159 -27573.5411 308.7015 -49418.4570 -27401.2820 308.0067 -15.8976 -1.9957 310730.1911 4.5367 4.2690 LDB: ============= START OF LOAD BALANCING ============== 38319.8 LDB: ============== END OF LOAD BALANCING =============== 38319.8 LDB: =============== DONE WITH MIGRATION ================ 38319.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38320.2 LDB: Largest compute 128 load 0.039826 is 13.4% of average load 0.297410 LDB: Average compute 0.010235 is 3.4% of average load 0.297410 LDB: TIME 38320.2 LOAD: AVG 0.29741 MAX 0.330294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38320.2 LOAD: AVG 0.29741 MAX 0.330294 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38320.2 LOAD: AVG 0.29741 MAX 0.31321 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38320.2 LDB: =============== DONE WITH MIGRATION ================ 38320.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45460000 WRITING COORDINATES TO RESTART FILE AT STEP 45460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45460000 141.012 -202.487 13.984 -202.487 182.86 316.677 13.984 316.677 330.764 GPRESSURE: 45460000 366.127 -228.831 -66.7046 -312.905 92.1746 228.594 -91.4478 226.006 282.555 PRESSAVG: 45460000 37.4009 10.8147 21.9945 10.8147 -32.9344 22.0583 21.9945 22.0583 5.69296 GPRESSAVG: 45460000 37.6064 13.491 23.0903 11.1717 -32.4517 22.5565 22.6565 21.8418 7.65391 TIMING: 45460000 CPU: 38321.8, 0.00844286/step Wall: 38321.8, 0.00844286/step, 10.6474 hours remaining, 3851.671875 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: 45460000 1843.8682 10387.9046 6795.4559 88.1507 -67905.6276 -533.8445 0.0000 0.0000 21957.2188 -27366.8740 310.2885 -49324.0928 -27188.9312 309.7931 218.2122 246.9525 311999.0195 3.3865 4.2695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45460000 PRESSURE: 45460500 115.41 548.553 -384.043 548.553 288.466 -290.325 -384.043 -290.325 -150.434 GPRESSURE: 45460500 214.132 456.116 -338.514 487.986 164.383 -134.448 -338.107 -318.404 -78.7759 PRESSAVG: 45460500 66.8188 45.2576 -44.6695 45.2576 -13.8419 55.0603 -44.6695 55.0603 -22.5663 GPRESSAVG: 45460500 66.6987 44.9452 -46.7599 45.6375 -14.8362 53.3487 -43.0764 55.4238 -21.5928 TIMING: 45460500 CPU: 38326, 0.00841271/step Wall: 38326, 0.0084127/step, 10.6082 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45460500 1853.3872 10475.1125 6805.8074 76.2208 -67844.6586 -618.7134 0.0000 0.0000 22073.1141 -27179.7302 311.9263 -49252.8443 -27009.7742 309.9842 84.4808 99.9128 309510.0915 10.1369 10.0899 PRESSURE: 45461000 -561.103 286.795 -170.84 286.795 -409.84 -408.918 -170.84 -408.918 -123.393 GPRESSURE: 45461000 -380.507 201.198 4.91311 489.709 -575.26 -476.459 -153.937 -297.542 -87.4101 PRESSAVG: 45461000 -30.8108 26.0034 -1.48465 26.0034 5.62783 18.6641 -1.48465 18.6641 9.17335 GPRESSAVG: 45461000 -28.3093 26.3865 -0.181897 24.3748 6.54152 21.2568 -4.19091 18.5987 7.99086 TIMING: 45461000 CPU: 38330.2, 0.00846527/step Wall: 38330.2, 0.00846527/step, 10.6733 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45461000 1897.8276 10265.1473 6856.8787 76.3362 -67885.5269 -633.3789 0.0000 0.0000 21800.2069 -27622.5091 308.0697 -49422.7160 -27451.1779 309.7196 -364.7789 -347.7254 310343.2920 -5.3365 -4.5923 LDB: ============= START OF LOAD BALANCING ============== 38333.3 LDB: ============== END OF LOAD BALANCING =============== 38333.3 LDB: =============== DONE WITH MIGRATION ================ 38333.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38333.6 LDB: Largest compute 754 load 0.038774 is 13.0% of average load 0.298861 LDB: Average compute 0.010257 is 3.4% of average load 0.298861 LDB: TIME 38333.7 LOAD: AVG 0.298861 MAX 0.320997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38333.7 LOAD: AVG 0.298861 MAX 0.320997 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38333.7 LOAD: AVG 0.298861 MAX 0.315101 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38333.7 LDB: =============== DONE WITH MIGRATION ================ 38333.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45461500 -294.841 -611.791 -155.456 -611.791 283.147 -133.065 -155.456 -133.065 121.414 GPRESSURE: 45461500 -144.4 -436.226 -127.1 -705.897 187.785 -64.2566 -300.055 -99.0763 86.7385 PRESSAVG: 45461500 47.4004 -29.2863 -27.0167 -29.2863 -52.3729 -14.2993 -27.0167 -14.2993 -2.27587 GPRESSAVG: 45461500 46.9062 -26.7524 -29.7715 -30.3323 -52.7594 -13.948 -25.891 -13.3055 -2.39386 TIMING: 45461500 CPU: 38334.4, 0.00842575/step Wall: 38334.4, 0.00842575/step, 10.6223 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45461500 1905.6556 10289.2369 6811.7303 82.7306 -68109.0556 -560.9327 0.0000 0.0000 21834.0475 -27746.5874 308.5479 -49580.6349 -27563.0213 308.3039 36.5733 43.3747 309660.7915 -2.4161 -2.7490 PRESSURE: 45462000 335.019 169.036 341.75 169.036 -631.983 36.2325 341.75 36.2325 197.082 GPRESSURE: 45462000 310.566 305.826 232.337 113.934 -600.288 150.599 408.085 54.2836 179.653 PRESSAVG: 45462000 46.1612 -31.8828 2.78284 -31.8828 -53.8145 14.6081 2.78284 14.6081 17.9173 GPRESSAVG: 45462000 46.0902 -29.1222 5.00982 -30.4395 -53.6241 12.7827 1.92446 15.9335 15.4552 TIMING: 45462000 CPU: 38338.6, 0.00838509/step Wall: 38338.6, 0.00838509/step, 10.5699 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45462000 1782.9046 10286.8792 6826.4552 82.9990 -68001.2666 -507.8281 0.0000 0.0000 21846.2584 -27683.5983 308.7205 -49529.8567 -27505.0705 307.6004 -33.2940 -36.6897 310550.2337 3.4213 2.6404 PRESSURE: 45462500 274.561 -68.4558 -230.465 -68.4558 -281.777 -421.791 -230.465 -421.791 314.282 GPRESSURE: 45462500 -3.21202 24.2166 -163.332 -204.287 -142.57 -588.994 -140.854 -441.821 500.062 PRESSAVG: 45462500 2.61294 -27.7075 -44.1131 -27.7075 -30.3574 44.72 -44.1131 44.72 11.8777 GPRESSAVG: 45462500 3.91556 -26.9227 -43.5504 -27.7424 -32.5946 45.9205 -44.2349 43.739 13.0858 TIMING: 45462500 CPU: 38342.8, 0.0083981/step Wall: 38342.8, 0.0083981/step, 10.5851 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45462500 1904.5223 10327.8218 6773.9361 88.5987 -67605.8007 -771.8802 0.0000 0.0000 21897.3384 -27385.4635 309.4423 -49282.8019 -27211.7803 308.3974 102.3552 118.0936 310321.4913 -5.2889 -5.1977 LDB: ============= START OF LOAD BALANCING ============== 38346.8 LDB: ============== END OF LOAD BALANCING =============== 38346.8 LDB: =============== DONE WITH MIGRATION ================ 38346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38347.1 LDB: Largest compute 132 load 0.041372 is 13.9% of average load 0.296713 LDB: Average compute 0.010222 is 3.4% of average load 0.296713 LDB: TIME 38347.1 LOAD: AVG 0.296713 MAX 0.320396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38347.1 LOAD: AVG 0.296713 MAX 0.320396 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38347.1 LOAD: AVG 0.296713 MAX 0.312978 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38347.1 LDB: =============== DONE WITH MIGRATION ================ 38347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45463000 -74.8956 -241.14 -357.924 -241.14 680.283 -276.573 -357.924 -276.573 357.081 GPRESSURE: 45463000 -47.0761 -90.0067 -163.408 100.335 652.155 -218.606 -345.243 -186.088 375.793 PRESSAVG: 45463000 -65.4252 -30.675 -40.2264 -30.675 55.9863 40.3577 -40.2264 40.3577 28.774 GPRESSAVG: 45463000 -65.4855 -31.2536 -41.3845 -29.1183 55.571 42.8488 -41.5384 41.3287 29.2648 TIMING: 45463000 CPU: 38347.1, 0.00847299/step Wall: 38347.1, 0.00847299/step, 10.6783 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45463000 1849.6763 10469.3582 6863.0261 74.1511 -67697.7455 -607.1678 0.0000 0.0000 21879.5950 -27169.1067 309.1916 -49048.7017 -27003.0053 310.6981 320.8228 326.9573 309547.2445 6.4450 6.4501 PRESSURE: 45463500 -145.114 -35.3331 -35.4637 -35.3331 -332.923 109.603 -35.4637 109.603 418.73 GPRESSURE: 45463500 -22.4845 -41.6632 98.6231 -143.269 -281.565 69.232 -220.738 -74.9972 285.788 PRESSAVG: 45463500 54.0099 -45.3718 -17.9668 -45.3718 -4.40102 -4.81104 -17.9668 -4.81104 -22.8088 GPRESSAVG: 45463500 54.2585 -46.6356 -17.7733 -42.9166 -2.27359 -6.44064 -21.3046 -5.42977 -24.4595 TIMING: 45463500 CPU: 38351.3, 0.00843341/step Wall: 38351.3, 0.00843341/step, 10.6273 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45463500 1863.6289 10401.6641 6809.9847 83.9178 -67467.3175 -757.5437 0.0000 0.0000 22048.0302 -27017.6354 311.5718 -49065.6656 -26848.2226 310.9295 -19.7687 -6.0872 310270.8844 8.9334 9.1751 PRESSURE: 45464000 -368.612 95.6956 -188.548 95.6956 -631.894 -47.3504 -188.548 -47.3504 -336.85 GPRESSURE: 45464000 -308.078 42.7998 -83.3726 81.2688 -642.218 -57.8857 -169.312 -26.0002 -314.591 PRESSAVG: 45464000 77.861 76.5246 -26.605 76.5246 -39.0776 3.87055 -26.605 3.87055 -20.4406 GPRESSAVG: 45464000 78.1107 75.8166 -29.185 74.979 -41.0092 4.11526 -22.5352 3.46811 -19.2487 TIMING: 45464000 CPU: 38355.5, 0.00844248/step Wall: 38355.5, 0.00844248/step, 10.6375 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45464000 1906.5844 10398.1506 6819.6519 88.6289 -67528.3775 -777.2242 0.0000 0.0000 21983.9809 -27108.6050 310.6667 -49092.5859 -26939.7342 311.7870 -445.7855 -421.6290 311338.4423 6.1143 5.9509 LDB: ============= START OF LOAD BALANCING ============== 38360.3 LDB: ============== END OF LOAD BALANCING =============== 38360.3 LDB: =============== DONE WITH MIGRATION ================ 38360.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38360.7 LDB: Largest compute 754 load 0.041253 is 13.9% of average load 0.296755 LDB: Average compute 0.010210 is 3.4% of average load 0.296755 LDB: TIME 38360.7 LOAD: AVG 0.296755 MAX 0.336152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38360.7 LOAD: AVG 0.296755 MAX 0.336152 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38360.7 LOAD: AVG 0.296755 MAX 0.312785 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38360.7 LDB: =============== DONE WITH MIGRATION ================ 38360.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45464500 -475.077 267.928 -33.8648 267.928 -470.096 -290.514 -33.8648 -290.514 -151.822 GPRESSURE: 45464500 -323.66 -13.6169 -28.7658 57.5311 -552.387 -170.767 -42.0925 -369.208 -100.501 PRESSAVG: 45464500 3.05602 89.9146 -7.57454 89.9146 21.1023 99.509 -7.57454 99.509 -3.109 GPRESSAVG: 45464500 1.25524 89.4691 -7.90099 90.0924 22.3523 97.4598 -5.84484 101.508 -3.49971 TIMING: 45464500 CPU: 38359.8, 0.00853236/step Wall: 38359.8, 0.00853236/step, 10.7496 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45464500 1911.3430 10462.3425 6880.0524 81.1767 -67914.3614 -417.8204 0.0000 0.0000 22057.7632 -26939.5040 311.7094 -48997.2672 -26762.5506 311.6683 -365.6650 -325.5159 311622.6137 7.0164 6.7026 WRITING COORDINATES TO DCD FILE AT STEP 45465000 WRITING COORDINATES TO RESTART FILE AT STEP 45465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45465000 -264.498 -75.0409 -397.322 -75.0409 -433.204 614.713 -397.322 614.713 -555.71 GPRESSURE: 45465000 -192.668 -118.776 -397.836 98.1933 -454.347 641.926 -469.983 616.481 -592.011 PRESSAVG: 45465000 -5.93501 22.0946 69.4491 22.0946 29.0847 33.3846 69.4491 33.3846 -6.55588 GPRESSAVG: 45465000 -5.17802 23.6129 69.5763 20.7824 27.8158 35.1067 67.9298 34.4453 -7.11658 TIMING: 45465000 CPU: 38364, 0.0083884/step Wall: 38364, 0.0083884/step, 10.5671 hours remaining, 3851.671875 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: 45465000 1896.5039 10424.1118 6873.3549 74.6920 -67874.9327 -681.6168 0.0000 0.0000 22065.3545 -27222.5323 311.8167 -49287.8868 -27048.9042 311.7013 -417.8036 -413.0084 310757.4059 5.5313 5.1737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45465000 PRESSURE: 45465500 375.557 -153.215 -221.216 -153.215 449.872 26.6413 -221.216 26.6413 385.908 GPRESSURE: 45465500 553.856 -173.674 -273.091 -136.596 254.19 -97.29 -200.25 -70.6641 478.167 PRESSAVG: 45465500 9.95572 -9.16897 48.2939 -9.16897 -41.9243 73.172 48.2939 73.172 4.2434 GPRESSAVG: 45465500 9.65233 -9.70446 48.5186 -7.78688 -43.1663 71.6055 49.0026 72.7606 4.72749 TIMING: 45465500 CPU: 38368.2, 0.00839956/step Wall: 38368.2, 0.00839956/step, 10.5799 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45465500 1866.1782 10503.9376 6786.0193 92.7359 -67999.6781 -453.1144 0.0000 0.0000 21988.1202 -27215.8013 310.7252 -49203.9215 -27043.6278 311.2177 403.7791 428.7379 309837.8938 -9.2417 -9.5955 LDB: ============= START OF LOAD BALANCING ============== 38373.8 LDB: ============== END OF LOAD BALANCING =============== 38373.8 LDB: =============== DONE WITH MIGRATION ================ 38373.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38374.1 LDB: Largest compute 2942 load 0.041347 is 13.9% of average load 0.297286 LDB: Average compute 0.010221 is 3.4% of average load 0.297286 LDB: TIME 38374.1 LOAD: AVG 0.297286 MAX 0.319489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38374.1 LOAD: AVG 0.297286 MAX 0.319489 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38374.1 LOAD: AVG 0.297286 MAX 0.313149 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38374.1 LDB: =============== DONE WITH MIGRATION ================ 38374.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45466000 -308.538 -94.8876 -7.24407 -94.8876 120.047 -219.618 -7.24407 -219.618 306.404 GPRESSURE: 45466000 -289.239 103.733 228.184 -45.8036 5.56042 -339.768 -111.639 -148.047 371.431 PRESSAVG: 45466000 55.2673 9.14818 18.9609 9.14818 -60.7095 -23.1383 18.9609 -23.1383 11.879 GPRESSAVG: 45466000 53.4318 8.91893 18.5532 8.00193 -59.7892 -20.2886 18.2049 -23.2868 11.2793 TIMING: 45466000 CPU: 38372.4, 0.00844779/step Wall: 38372.4, 0.00844778/step, 10.6395 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45466000 1954.9298 10349.7215 6804.9193 72.2713 -67741.6660 -524.0418 0.0000 0.0000 21859.9237 -27223.9420 308.9136 -49083.8657 -27054.3331 310.8969 39.3044 29.2506 310956.9121 2.1456 1.6406 PRESSURE: 45466500 42.8973 726.636 -82.4324 726.636 -50.2598 -50.8839 -82.4324 -50.8839 -207.867 GPRESSURE: 45466500 4.202 670.007 48.5131 492.546 17.0186 -19.0486 -224.153 -48.0765 -190.71 PRESSAVG: 45466500 2.81578 -53.6373 4.29983 -53.6373 26.1332 -4.81241 4.29983 -4.81241 -25.507 GPRESSAVG: 45466500 4.19996 -54.634 3.24726 -53.3297 26.9785 -4.66707 3.43208 -3.04095 -24.4787 TIMING: 45466500 CPU: 38376.6, 0.00835159/step Wall: 38376.6, 0.00835159/step, 10.5172 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45466500 1856.9353 10455.8682 6847.6399 94.2541 -67865.4362 -479.2115 0.0000 0.0000 21917.6115 -27172.3387 309.7288 -49089.9502 -27011.5420 309.1664 -71.7433 -56.4964 311431.3208 1.1473 2.2333 PRESSURE: 45467000 -138.052 299.744 271.971 299.744 -436.973 40.5232 271.971 40.5232 -595.678 GPRESSURE: 45467000 -117.066 173.587 249.432 175.673 -214.239 -12.0422 374.608 166.77 -790.863 PRESSAVG: 45467000 55.0628 -11.6707 3.65547 -11.6707 -34.8293 18.8184 3.65547 18.8184 -10.2442 GPRESSAVG: 45467000 55.2183 -10.3724 4.0004 -11.409 -35.167 18.4404 4.48292 18.3092 -9.94068 TIMING: 45467000 CPU: 38380.8, 0.00841948/step Wall: 38380.8, 0.00841948/step, 10.6015 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45467000 1845.1099 10379.0615 6848.2584 77.9539 -67518.7318 -812.7294 0.0000 0.0000 21957.9562 -27223.1213 310.2990 -49181.0775 -27055.7596 310.7953 -390.2342 -374.0562 311217.7623 3.3298 3.3702 PRESSURE: 45467500 55.8322 -269.309 117.788 -269.309 297.646 309.926 117.788 309.926 -606.276 GPRESSURE: 45467500 14.8393 -167.749 -8.95082 -292.626 365.183 334.189 91.7355 238.813 -584.933 PRESSAVG: 45467500 24.4791 -88.0894 9.52436 -88.0894 -6.82096 34.0418 9.52436 34.0418 -25.8196 GPRESSAVG: 45467500 23.3462 -88.3142 9.21809 -88.807 -6.58052 34.8964 8.96565 34.4782 -25.6391 TIMING: 45467500 CPU: 38385, 0.00839819/step Wall: 38385, 0.00839819/step, 10.5735 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45467500 1915.6385 10322.4687 6893.7965 77.6057 -67581.7161 -848.1540 0.0000 0.0000 22129.4865 -27090.8743 312.7229 -49220.3608 -26921.8068 310.4922 -84.2660 -68.3038 311639.4909 -2.7205 -2.9578 LDB: ============= START OF LOAD BALANCING ============== 38387.2 LDB: ============== END OF LOAD BALANCING =============== 38387.2 LDB: =============== DONE WITH MIGRATION ================ 38387.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38387.6 LDB: Largest compute 2936 load 0.041398 is 14.0% of average load 0.296590 LDB: Average compute 0.010201 is 3.4% of average load 0.296590 LDB: TIME 38387.6 LOAD: AVG 0.29659 MAX 0.318019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38387.6 LOAD: AVG 0.29659 MAX 0.318019 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38387.6 LOAD: AVG 0.29659 MAX 0.31249 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38387.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38387.6 PRESSURE: 45468000 -488.48 -102.218 -218.42 -102.218 -67.171 7.04115 -218.42 7.04115 -162.404 GPRESSURE: 45468000 -394.99 -125.018 22.5023 -67.4873 -68.9887 143.607 -288.764 59.1889 -178.565 PRESSAVG: 45468000 9.53227 -72.5884 -32.9366 -72.5884 49.9238 42.6115 -32.9366 42.6115 -45.6791 GPRESSAVG: 45468000 9.39983 -71.7386 -31.7725 -72.6148 51.0409 42.8197 -32.649 39.6744 -44.0628 TIMING: 45468000 CPU: 38389.2, 0.00843208/step Wall: 38389.2, 0.00843208/step, 10.6151 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45468000 1904.2497 10312.3473 6874.3801 82.7079 -67775.7036 -629.2327 0.0000 0.0000 21944.9652 -27286.2860 310.1154 -49231.2513 -27109.7877 310.4670 -239.3519 -214.1810 309882.0224 4.5923 5.4593 PRESSURE: 45468500 582.921 -166.164 -113.809 -166.164 128.368 -560.656 -113.809 -560.656 77.4628 GPRESSURE: 45468500 459.867 -46.6845 -220.029 34.4777 215.161 -286.332 -284.203 -540.151 114.316 PRESSAVG: 45468500 -38.9376 -58.7405 -2.61688 -58.7405 -52.2631 -3.07045 -2.61688 -3.07045 -31.6166 GPRESSAVG: 45468500 -39.321 -61.7153 -3.74155 -59.9398 -52.3101 -4.82729 -3.9534 -1.92286 -32.2821 TIMING: 45468500 CPU: 38393.4, 0.00842288/step Wall: 38393.4, 0.00842287/step, 10.6023 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45468500 1850.7541 10351.2947 6843.0043 76.1519 -67587.7785 -644.9718 0.0000 0.0000 21832.3106 -27279.2348 308.5234 -49111.5454 -27114.3045 309.0760 262.9173 263.1147 311906.4439 -40.9391 -41.3044 PRESSURE: 45469000 -23.3844 -177.963 -292.358 -177.963 351.249 -88.471 -292.358 -88.471 409.548 GPRESSURE: 45469000 -101.991 -250.127 -231.576 -86.6762 462.933 -96.1587 -35.7602 93.8554 461.222 PRESSAVG: 45469000 -3.34724 14.8995 -9.04024 14.8995 25.3043 -35.6956 -9.04024 -35.6956 -0.603807 GPRESSAVG: 45469000 -2.45869 14.4806 -8.80148 15.0728 25.2461 -36.1143 -8.53389 -32.6251 -0.945804 TIMING: 45469000 CPU: 38397.6, 0.00842809/step Wall: 38397.6, 0.0084281/step, 10.6077 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45469000 1838.5966 10363.6904 6853.9465 79.3858 -67883.3358 -505.8097 0.0000 0.0000 21927.7333 -27325.7930 309.8719 -49253.5263 -27154.2769 309.7520 245.8041 274.0550 311465.9524 7.1177 7.2805 LDB: ============= START OF LOAD BALANCING ============== 38400.7 LDB: ============== END OF LOAD BALANCING =============== 38400.7 LDB: =============== DONE WITH MIGRATION ================ 38400.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38401 LDB: Largest compute 2950 load 0.040758 is 13.7% of average load 0.296999 LDB: Average compute 0.010212 is 3.4% of average load 0.296999 LDB: TIME 38401 LOAD: AVG 0.296999 MAX 0.317806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38401 LOAD: AVG 0.296999 MAX 0.317806 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38401 LOAD: AVG 0.296999 MAX 0.312996 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38401 LDB: =============== DONE WITH MIGRATION ================ 38401 Info: useSync: 1 useProxySync: 0 PRESSURE: 45469500 -111.467 -115.771 152.427 -115.771 -110.49 -295.173 152.427 -295.173 127.912 GPRESSURE: 45469500 -16.0456 -241.765 -68.7908 -284.621 -170.551 -101.525 270.326 -180.325 83.7375 PRESSAVG: 45469500 -49.3864 17.9571 -31.2836 17.9571 12.9529 7.68225 -31.2836 7.68225 19.3154 GPRESSAVG: 45469500 -48.4915 17.1647 -32.0967 17.7216 13.6852 8.45954 -29.9867 7.46359 18.5301 TIMING: 45469500 CPU: 38401.9, 0.00845136/step Wall: 38401.9, 0.00845136/step, 10.6358 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45469500 1835.6285 10246.3097 6833.4765 89.6518 -67795.5712 -425.7633 0.0000 0.0000 21947.2651 -27269.0029 310.1479 -49216.2679 -27096.2016 310.0968 -31.3480 -34.2863 311771.0850 -5.7061 -5.4254 WRITING COORDINATES TO DCD FILE AT STEP 45470000 WRITING COORDINATES TO RESTART FILE AT STEP 45470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45470000 -359.364 327.546 82.384 327.546 -1042.94 -241.649 82.384 -241.649 364.554 GPRESSURE: 45470000 -333.651 397.031 145.208 276.715 -818.761 -175.442 -22.83 -137.583 284.607 PRESSAVG: 45470000 -64.7879 -4.09967 55.9572 -4.09967 32.4537 -1.75264 55.9572 -1.75264 -13.2488 GPRESSAVG: 45470000 -65.5567 -2.95328 54.2225 -5.07334 31.4873 -2.77491 56.3136 -0.555722 -14.1942 TIMING: 45470000 CPU: 38406.1, 0.00849974/step Wall: 38406.1, 0.00849974/step, 10.6955 hours remaining, 3851.671875 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: 45470000 1865.5688 10394.2951 6842.1429 92.6292 -67650.1365 -581.1639 0.0000 0.0000 22017.4857 -27019.1785 311.1402 -49036.6643 -26837.3650 311.2982 -345.9170 -289.2684 311191.9727 -15.1943 -16.0879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45470000 PRESSURE: 45470500 -408.069 54.1481 121.355 54.1481 -202.514 -183.34 121.355 -183.34 -738.323 GPRESSURE: 45470500 -525.959 24.4943 172.74 245.575 -164.836 -332.91 215.948 -215.653 -596.384 PRESSAVG: 45470500 13.392 98.9677 22.1047 98.9677 59.2625 -4.3894 22.1047 -4.3894 13.4777 GPRESSAVG: 45470500 9.14652 98.609 22.9268 102.013 57.5019 -4.67304 21.9569 -5.73638 12.6548 TIMING: 45470500 CPU: 38410.3, 0.00845656/step Wall: 38410.3, 0.00845656/step, 10.64 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45470500 1855.0318 10379.7519 6820.9969 78.6972 -67878.7448 -735.2310 0.0000 0.0000 21833.6734 -27645.8247 308.5427 -49479.4981 -27481.4894 310.3339 -449.6355 -429.0598 310655.3415 28.7108 26.4344 LDB: ============= START OF LOAD BALANCING ============== 38414.2 LDB: ============== END OF LOAD BALANCING =============== 38414.2 LDB: =============== DONE WITH MIGRATION ================ 38414.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38414.6 LDB: Largest compute 1378 load 0.039126 is 13.2% of average load 0.296367 LDB: Average compute 0.010223 is 3.4% of average load 0.296367 LDB: TIME 38414.6 LOAD: AVG 0.296367 MAX 0.325108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38414.6 LOAD: AVG 0.296367 MAX 0.325108 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38414.6 LOAD: AVG 0.296367 MAX 0.312602 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38414.6 LDB: =============== DONE WITH MIGRATION ================ 38414.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45471000 7.91819 -250.166 -243.716 -250.166 -494.464 167.723 -243.716 167.723 -458.46 GPRESSURE: 45471000 -58.1171 -294.192 -292.127 -68.4666 -306.198 309.367 -255.5 154.824 -557.483 PRESSAVG: 45471000 -22.1339 45.3719 -9.60052 45.3719 -9.11509 10.731 -9.60052 10.731 23.7024 GPRESSAVG: 45471000 -21.7941 42.6016 -11.1427 44.617 -9.11823 11.8836 -11.5069 10.1201 22.5861 TIMING: 45471000 CPU: 38414.6, 0.00844445/step Wall: 38414.6, 0.00844445/step, 10.6236 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45471000 1899.3440 10358.8132 6883.1361 91.7679 -67938.1230 -701.5287 0.0000 0.0000 21858.8955 -27547.6950 308.8991 -49406.5905 -27377.9209 308.4067 -315.0020 -307.2659 311504.0488 -2.5155 -2.7754 PRESSURE: 45471500 206.021 -314.842 29.2264 -314.842 188.39 392.918 29.2264 392.918 341.292 GPRESSURE: 45471500 248.184 -419.448 61.2408 -247.361 251.406 302.217 -167.491 194.405 315.154 PRESSAVG: 45471500 -10.8233 14.9415 -18.0561 14.9415 -33.8372 3.4799 -18.0561 3.4799 19.9497 GPRESSAVG: 45471500 -10.1962 18.0467 -17.5185 16.0857 -35.4937 2.69296 -17.9397 2.88256 19.6785 TIMING: 45471500 CPU: 38418.8, 0.00841115/step Wall: 38418.8, 0.00841115/step, 10.5805 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45471500 1863.0663 10325.9637 6827.3759 90.2546 -67880.4436 -514.4822 0.0000 0.0000 21884.9852 -27403.2802 309.2678 -49288.2653 -27235.2673 308.9292 245.2342 271.5814 310691.2776 -8.2369 -8.6705 PRESSURE: 45472000 588.725 145.461 41.5538 145.461 428.95 133.254 41.5538 133.254 337.237 GPRESSURE: 45472000 485.597 136.299 -97.5899 221.076 575.625 22.8619 -193.312 187.064 399.248 PRESSAVG: 45472000 40.3544 35.7139 21.8208 35.7139 0.614431 -14.9662 21.8208 -14.9662 4.59968 GPRESSAVG: 45472000 38.4509 36.3939 21.194 34.0324 2.2289 -16.1392 20.484 -12.932 3.31107 TIMING: 45472000 CPU: 38423, 0.00847128/step Wall: 38423, 0.00847128/step, 10.655 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45472000 1896.8897 10338.4447 6828.4257 70.9382 -67740.2268 -552.6531 0.0000 0.0000 21806.5771 -27351.6045 308.1598 -49158.1816 -27181.9756 308.7429 451.6373 486.8235 310978.2320 15.1895 14.6636 LDB: ============= START OF LOAD BALANCING ============== 38427.8 LDB: ============== END OF LOAD BALANCING =============== 38427.8 LDB: =============== DONE WITH MIGRATION ================ 38427.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38428.1 LDB: Largest compute 754 load 0.039711 is 13.4% of average load 0.296663 LDB: Average compute 0.010197 is 3.4% of average load 0.296663 LDB: TIME 38428.1 LOAD: AVG 0.296663 MAX 0.326266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38428.1 LOAD: AVG 0.296663 MAX 0.326266 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38428.1 LOAD: AVG 0.296663 MAX 0.31245 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38428.1 LDB: =============== DONE WITH MIGRATION ================ 38428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45472500 -321.888 -2.24499 -418.036 -2.24499 -378.956 -32.2704 -418.036 -32.2704 163.945 GPRESSURE: 45472500 -342.016 77.4999 -449.196 151.637 -341.638 -156.592 -275.09 77.8174 204.759 PRESSAVG: 45472500 47.3395 64.274 26.8744 64.274 -15.9278 80.7617 26.8744 80.7617 17.6654 GPRESSAVG: 45472500 47.171 65.2232 26.5848 64.9636 -14.0326 82.0859 27.8467 78.7077 16.0488 TIMING: 45472500 CPU: 38427.3, 0.00851933/step Wall: 38427.3, 0.00851933/step, 10.7142 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45472500 1844.4792 10365.9546 6775.3502 79.3322 -67745.2660 -491.1557 0.0000 0.0000 21980.6071 -27190.6985 310.6191 -49171.3056 -27018.6838 310.7864 -178.9665 -159.6316 311499.7118 16.3591 16.3957 PRESSURE: 45473000 -80.935 -134.835 147.632 -134.835 -515.023 -147.123 147.632 -147.123 -903.132 GPRESSURE: 45473000 -14.0658 -53.4358 139.705 -99.7649 -553.261 -120.199 228.459 -270.164 -919.647 PRESSAVG: 45473000 35.6179 43.7801 65.9852 43.7801 -16.1861 28.5527 65.9852 28.5527 -35.4133 GPRESSAVG: 45473000 35.8222 43.6702 64.7207 42.9872 -17.2298 27.6817 66.3944 29.3493 -32.0818 TIMING: 45473000 CPU: 38431.5, 0.00846455/step Wall: 38431.5, 0.00846455/step, 10.6442 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45473000 1909.7163 10322.7868 6826.2544 86.4769 -67616.6995 -818.4869 0.0000 0.0000 22068.9468 -27221.0053 311.8674 -49289.9521 -27039.7154 310.4282 -499.6965 -495.6580 311579.7244 -5.3272 -4.4965 PRESSURE: 45473500 290.855 -28.7155 40.9455 -28.7155 178.803 267.53 40.9455 267.53 310.835 GPRESSURE: 45473500 363.61 -160.2 111.774 -55.7941 266.647 268.301 -71.3926 326.978 235.925 PRESSAVG: 45473500 -7.73142 6.62069 17.3241 6.62069 39.1949 96.9153 17.3241 96.9153 39.4511 GPRESSAVG: 45473500 -6.06079 8.33666 18.3171 4.76445 38.398 98.0545 17.6589 96.1629 38.4866 TIMING: 45473500 CPU: 38435.7, 0.00838169/step Wall: 38435.7, 0.00838169/step, 10.5388 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45473500 1845.5430 10357.4829 6844.8669 79.7287 -67569.7727 -666.7240 0.0000 0.0000 22122.5292 -26986.3460 312.6246 -49108.8752 -26808.3197 310.7032 260.1645 288.7272 309916.0644 23.6382 23.6079 LDB: ============= START OF LOAD BALANCING ============== 38441.3 LDB: ============== END OF LOAD BALANCING =============== 38441.3 LDB: =============== DONE WITH MIGRATION ================ 38441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38441.6 LDB: Largest compute 2942 load 0.038052 is 12.8% of average load 0.296674 LDB: Average compute 0.010184 is 3.4% of average load 0.296674 LDB: TIME 38441.6 LOAD: AVG 0.296674 MAX 0.321742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38441.6 LOAD: AVG 0.296674 MAX 0.321742 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38441.6 LOAD: AVG 0.296674 MAX 0.312838 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38441.6 LDB: =============== DONE WITH MIGRATION ================ 38441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45474000 -79.2335 -336.112 343.963 -336.112 -287.819 12.5737 343.963 12.5737 -258.653 GPRESSURE: 45474000 -19.0199 -91.5585 247.524 -267.706 -235.678 124.556 399.264 -9.807 -292.936 PRESSAVG: 45474000 16.5647 29.1111 39.6418 29.1111 -27.7407 1.71237 39.6418 1.71237 23.5909 GPRESSAVG: 45474000 16.2717 27.1009 40.1658 30.0227 -27.3103 0.903098 39.1453 4.31793 23.7963 TIMING: 45474000 CPU: 38439.9, 0.00839658/step Wall: 38439.9, 0.00839658/step, 10.5564 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45474000 1886.3558 10382.1273 6836.2512 98.0461 -67986.6464 -457.1486 0.0000 0.0000 22181.7644 -27059.2502 313.4617 -49241.0146 -26900.5547 311.6570 -208.5686 -182.5447 310894.1950 4.1383 4.2525 PRESSURE: 45474500 -354.467 -213.016 -15.1259 -213.016 64.7424 -89.8974 -15.1259 -89.8974 -302.028 GPRESSURE: 45474500 -338.988 -433.824 -27.9181 -128.325 -15.6183 -138.227 -2.32939 -211.536 -144.626 PRESSAVG: 45474500 34.8335 53.4694 3.31281 53.4694 -1.56879 -58.2203 3.31281 -58.2203 22.5106 GPRESSAVG: 45474500 34.526 51.9674 2.84765 54.4097 -2.80526 -60.6416 5.53474 -59.1677 25.1659 TIMING: 45474500 CPU: 38444.1, 0.00836092/step Wall: 38444.1, 0.00836092/step, 10.5104 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45474500 1867.8594 10312.9916 6889.9294 86.6899 -67975.1270 -530.3508 0.0000 0.0000 21920.0824 -27427.9249 309.7638 -49348.0073 -27254.5578 310.3723 -197.2507 -166.4106 311228.6075 18.5918 18.9622 WRITING COORDINATES TO DCD FILE AT STEP 45475000 WRITING COORDINATES TO RESTART FILE AT STEP 45475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45475000 127.397 -118.555 -343.582 -118.555 -210.762 -19.5241 -343.582 -19.5241 -24.7326 GPRESSURE: 45475000 18.8008 -41.1988 -159.004 -21.0652 -188.637 -232.942 -347.845 50.807 32.841 PRESSAVG: 45475000 70.602 31.4876 20.398 31.4876 15.5781 0.242625 20.398 0.242625 -13.9685 GPRESSAVG: 45475000 72.8163 32.874 20.5507 30.5875 14.9182 1.44287 19.6312 -0.530225 -14.68 TIMING: 45475000 CPU: 38448.3, 0.00844244/step Wall: 38448.3, 0.00844244/step, 10.6117 hours remaining, 3851.671875 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: 45475000 1853.8068 10350.3885 6843.5650 78.0873 -68049.9095 -446.0359 0.0000 0.0000 22152.4334 -27217.6645 313.0472 -49370.0979 -27051.6251 311.1545 -36.0324 -45.6649 311568.4391 24.0705 24.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45475000 PRESSURE: 45475500 -171.691 -293.158 454.659 -293.158 242.725 510.381 454.659 510.381 -496.647 GPRESSURE: 45475500 -113.075 -168.904 346.123 -437.429 191.342 496.987 283.178 317.421 -378.176 PRESSAVG: 45475500 20.0061 -52.7252 15.9065 -52.7252 11.9916 -26.5489 15.9065 -26.5489 -8.06096 GPRESSAVG: 45475500 20.0792 -53.7517 16.1734 -53.4974 13.1074 -26.6993 15.1073 -25.2358 -6.97757 TIMING: 45475500 CPU: 38452.5, 0.00844056/step Wall: 38452.5, 0.00844056/step, 10.6081 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45475500 1835.9134 10399.1005 6819.6483 79.5669 -68145.7014 -530.2729 0.0000 0.0000 21936.0070 -27605.7383 309.9888 -49541.7453 -27430.3179 309.8197 -141.8712 -99.9696 310939.6498 7.9789 8.7363 LDB: ============= START OF LOAD BALANCING ============== 38454.7 LDB: ============== END OF LOAD BALANCING =============== 38454.7 LDB: =============== DONE WITH MIGRATION ================ 38454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38455.1 LDB: Largest compute 3190 load 0.039962 is 13.4% of average load 0.297990 LDB: Average compute 0.010248 is 3.4% of average load 0.297990 LDB: TIME 38455.1 LOAD: AVG 0.29799 MAX 0.321502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38455.1 LOAD: AVG 0.29799 MAX 0.321502 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38455.1 LOAD: AVG 0.29799 MAX 0.314267 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38455.1 LDB: =============== DONE WITH MIGRATION ================ 38455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45476000 -269.064 -299.387 290.724 -299.387 -633.435 -93.5606 290.724 -93.5606 -164.969 GPRESSURE: 45476000 -222.461 -180.088 267.048 -197.072 -412.051 -124.317 307.933 -118.791 -304.083 PRESSAVG: 45476000 17.7424 -15.076 -20.5836 -15.076 -13.6312 -30.076 -20.5836 -30.076 -5.89986 GPRESSAVG: 45476000 17.7475 -13.7517 -19.2424 -13.8785 -12.9269 -29.4232 -22.6884 -29.3096 -4.82654 TIMING: 45476000 CPU: 38456.7, 0.0084549/step Wall: 38456.7, 0.0084549/step, 10.625 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45476000 1840.0345 10234.3184 6830.3147 86.1975 -67847.7915 -716.5505 0.0000 0.0000 21750.3525 -27823.1245 307.3652 -49573.4770 -27645.3611 307.7762 -355.8227 -312.8652 310449.0636 -0.5962 -0.0020 PRESSURE: 45476500 -323.821 -555.726 -49.003 -555.726 -402.153 215.012 -49.003 215.012 -60.0454 GPRESSURE: 45476500 -267.25 -570.595 -101.728 -496.878 -377.652 92.7595 77.0139 112.714 -44.5262 PRESSAVG: 45476500 -10.111 -80.3759 -35.4575 -80.3759 6.64297 -12.5861 -35.4575 -12.5861 -11.3563 GPRESSAVG: 45476500 -8.85432 -79.9971 -35.7393 -82.1263 7.41177 -13.2121 -32.9897 -13.0928 -10.6513 TIMING: 45476500 CPU: 38460.9, 0.00837892/step Wall: 38460.9, 0.00837891/step, 10.5283 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45476500 1900.6061 10390.8241 6830.5274 88.9595 -67994.5613 -402.7045 0.0000 0.0000 21766.9854 -27419.3634 307.6003 -49186.3488 -27252.5198 308.9989 -262.0064 -229.8097 311020.0166 -4.9414 -4.0313 PRESSURE: 45477000 -117.407 379.899 -345.353 379.899 -349.413 127.109 -345.353 127.109 -246.335 GPRESSURE: 45477000 -148.794 235.747 -435.624 381.098 -350.857 290.919 -380.615 351.434 -150.378 PRESSAVG: 45477000 76.5597 22.0822 -24.295 22.0822 -65.4335 -25.8325 -24.295 -25.8325 16.2361 GPRESSAVG: 45477000 75.6272 21.1212 -25.5575 23.166 -66.4729 -25.3114 -24.2852 -22.7519 16.4943 TIMING: 45477000 CPU: 38465.1, 0.00837517/step Wall: 38465.1, 0.00837517/step, 10.5225 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45477000 1903.1934 10402.3126 6865.3802 81.8190 -67878.1962 -621.6439 0.0000 0.0000 21896.7532 -27350.3816 309.4341 -49247.1348 -27177.8108 309.6576 -237.7186 -216.6763 309731.2526 9.1208 8.5496 LDB: ============= START OF LOAD BALANCING ============== 38468.2 LDB: ============== END OF LOAD BALANCING =============== 38468.2 LDB: =============== DONE WITH MIGRATION ================ 38468.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38468.5 LDB: Largest compute 1092 load 0.042375 is 14.2% of average load 0.297859 LDB: Average compute 0.010259 is 3.4% of average load 0.297859 LDB: TIME 38468.5 LOAD: AVG 0.297859 MAX 0.325094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38468.5 LOAD: AVG 0.297859 MAX 0.325094 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38468.5 LOAD: AVG 0.297859 MAX 0.313863 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38468.5 LDB: =============== DONE WITH MIGRATION ================ 38468.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45477500 9.47688 217.793 -457.166 217.793 85.6782 256.716 -457.166 256.716 57.2584 GPRESSURE: 45477500 112.328 -0.059075 -471.895 351.993 54.5796 285.811 -487.201 219.303 50.2432 PRESSAVG: 45477500 23.8974 -20.3046 -24.8296 -20.3046 -16.8173 8.06284 -24.8296 8.06284 18.3602 GPRESSAVG: 45477500 23.374 -22.6582 -24.356 -19.2239 -16.572 7.88743 -26.6447 6.54229 18.7155 TIMING: 45477500 CPU: 38469.3, 0.00845019/step Wall: 38469.3, 0.00845019/step, 10.6155 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45477500 1893.3293 10327.4882 6839.7733 81.5004 -67882.6017 -467.9305 0.0000 0.0000 22048.3766 -27160.0645 311.5767 -49208.4411 -26991.1141 310.3189 50.8045 72.3837 310888.5600 8.4801 8.5058 PRESSURE: 45478000 475.598 0.49115 -192.707 0.49115 279.046 538.679 -192.707 538.679 -489.881 GPRESSURE: 45478000 531.261 33.0462 -209.11 -60.2272 268.109 531.018 -77.0918 590.794 -429.41 PRESSAVG: 45478000 -24.7969 -2.9242 -32.1399 -2.9242 49.6199 -32.0997 -32.1399 -32.0997 13.6386 GPRESSAVG: 45478000 -23.3763 -2.64031 -33.0303 -2.36277 49.392 -33.3572 -32.24 -30.4323 14.7922 TIMING: 45478000 CPU: 38473.5, 0.00838927/step Wall: 38473.5, 0.00838927/step, 10.5379 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45478000 1854.0653 10300.9413 6912.3931 80.8028 -67712.6849 -743.3379 0.0000 0.0000 21964.2474 -27343.5729 310.3879 -49307.8203 -27173.2184 310.5705 88.2541 123.3199 310557.5399 12.8205 13.6026 PRESSURE: 45478500 -369.368 -205.309 228.3 -205.309 -369.653 -274.244 228.3 -274.244 124.244 GPRESSURE: 45478500 -363.014 -147.239 277.455 -314.6 -140.771 -425.536 7.23718 -248.609 28.7652 PRESSAVG: 45478500 17.986 13.6345 -6.05988 13.6345 32.7781 -38.1973 -6.05988 -38.1973 3.68683 GPRESSAVG: 45478500 19.0886 13.0995 -6.90603 11.9587 30.9736 -36.8298 -6.95922 -39.0351 2.16592 TIMING: 45478500 CPU: 38477.7, 0.00840532/step Wall: 38477.7, 0.00840532/step, 10.5568 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45478500 1810.7047 10396.1896 6842.2632 85.6023 -67940.3153 -585.6590 0.0000 0.0000 21900.9384 -27490.2760 309.4932 -49391.2144 -27321.8813 308.9485 -204.9259 -158.3397 310700.0714 18.1503 17.4094 LDB: ============= START OF LOAD BALANCING ============== 38481.6 LDB: ============== END OF LOAD BALANCING =============== 38481.6 LDB: =============== DONE WITH MIGRATION ================ 38481.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38482 LDB: Largest compute 952 load 0.040919 is 13.7% of average load 0.297907 LDB: Average compute 0.010242 is 3.4% of average load 0.297907 LDB: TIME 38482 LOAD: AVG 0.297907 MAX 0.319198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38482 LOAD: AVG 0.297907 MAX 0.319198 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38482 LOAD: AVG 0.297907 MAX 0.314065 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38482 LDB: =============== DONE WITH MIGRATION ================ 38482 Info: useSync: 1 useProxySync: 0 PRESSURE: 45479000 -856.755 209.995 -136.153 209.995 -736.942 -120.557 -136.153 -120.557 189.449 GPRESSURE: 45479000 -765.469 265.493 -217.266 298.667 -543.661 99.5309 -87.0367 -63.0941 -15.5366 PRESSAVG: 45479000 -21.5214 7.41819 -83.0299 7.41819 40.2172 -14.2096 -83.0299 -14.2096 31.6114 GPRESSAVG: 45479000 -19.0954 9.21174 -81.6163 7.58045 42.1167 -13.9562 -83.8782 -14.3682 31.4073 TIMING: 45479000 CPU: 38482, 0.00846891/step Wall: 38482, 0.00846891/step, 10.6355 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45479000 1852.1637 10421.6492 6845.0317 89.7180 -67861.0189 -692.8712 0.0000 0.0000 21788.3567 -27556.9709 307.9023 -49345.3276 -27383.4544 309.0349 -468.0827 -441.5552 310407.0572 16.7691 18.1429 PRESSURE: 45479500 270.195 439.745 158.61 439.745 -282.86 248.409 158.61 248.409 -408.654 GPRESSURE: 45479500 161.554 636.439 79.3482 277.154 -167.037 301.685 259.898 324.273 -387.143 PRESSAVG: 45479500 13.7803 58.0953 13.8568 58.0953 -2.41517 3.65706 13.8568 3.65706 31.1257 GPRESSAVG: 45479500 12.7685 58.0687 12.3816 55.6054 -2.84709 3.82948 14.2785 3.46087 31.8132 TIMING: 45479500 CPU: 38486.1, 0.00834139/step Wall: 38486.1, 0.00834139/step, 10.4742 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45479500 1927.4353 10498.2011 6837.5506 75.5944 -67654.6688 -756.7401 0.0000 0.0000 21717.2058 -27355.4217 306.8968 -49072.6275 -27197.1521 308.7922 -140.4395 -130.8754 309919.0024 14.1636 13.9116 WRITING COORDINATES TO DCD FILE AT STEP 45480000 WRITING COORDINATES TO RESTART FILE AT STEP 45480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45480000 350.08 370.346 -66.0436 370.346 -80.1619 11.7167 -66.0436 11.7167 156.371 GPRESSURE: 45480000 504.48 259.518 -194.055 182.633 -46.2612 108.569 -26.0307 -189.406 34.1317 PRESSAVG: 45480000 39.0254 44.0635 24.4252 44.0635 -68.6945 -26.9236 24.4252 -26.9236 10.0198 GPRESSAVG: 45480000 40.002 45.3514 25.7172 45.1448 -67.3816 -27.2731 24.598 -28.0265 9.67336 TIMING: 45480000 CPU: 38490.4, 0.00860092/step Wall: 38490.4, 0.00860092/step, 10.7989 hours remaining, 3851.671875 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: 45480000 1880.9144 10348.0960 6834.9785 81.9218 -67738.8513 -680.7544 0.0000 0.0000 21993.4663 -27280.2288 310.8008 -49273.6950 -27107.0231 310.8681 142.0963 164.1167 310720.8185 -6.5498 -5.9021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45480000 LDB: ============= START OF LOAD BALANCING ============== 38495.2 LDB: ============== END OF LOAD BALANCING =============== 38495.2 LDB: =============== DONE WITH MIGRATION ================ 38495.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38495.5 LDB: Largest compute 952 load 0.041355 is 13.8% of average load 0.298714 LDB: Average compute 0.010265 is 3.4% of average load 0.298714 LDB: TIME 38495.5 LOAD: AVG 0.298714 MAX 0.324347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38495.5 LOAD: AVG 0.298714 MAX 0.324347 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38495.5 LOAD: AVG 0.298714 MAX 0.314889 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38495.5 LDB: =============== DONE WITH MIGRATION ================ 38495.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45480500 -208.669 -218.591 341.103 -218.591 -397.517 -181.886 341.103 -181.886 83.0482 GPRESSURE: 45480500 -466.219 -107.8 434.142 -44.6446 -99.0963 -168.33 220.473 -226.172 147.957 PRESSAVG: 45480500 11.6655 9.25378 47.2285 9.25378 -46.7676 -13.2243 47.2285 -13.2243 -2.11261 GPRESSAVG: 45480500 11.736 7.02922 47.8984 7.72771 -46.3025 -13.5564 48.7972 -12.4906 -1.11833 TIMING: 45480500 CPU: 38494.6, 0.00838652/step Wall: 38494.6, 0.00838652/step, 10.5286 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45480500 1834.3016 10534.1524 6839.0718 89.9450 -67511.5138 -800.8108 0.0000 0.0000 22008.2700 -27006.5838 311.0100 -49014.8538 -26840.1332 311.2018 -174.3792 -139.1194 310087.5132 -12.4049 -11.8949 PRESSURE: 45481000 -29.4422 -36.23 -461.282 -36.23 137.346 2.13879 -461.282 2.13879 589.53 GPRESSURE: 45481000 -58.5375 -96.8496 -493.094 -19.6671 247.344 103.06 -208.409 -49.4352 587.607 PRESSAVG: 45481000 18.9644 -3.21022 71.1535 -3.21022 -1.57989 -1.49489 71.1535 -1.49489 8.05338 GPRESSAVG: 45481000 17.7861 -3.49339 71.7163 -4.85304 0.486018 -2.33489 68.6777 -2.49434 8.11755 TIMING: 45481000 CPU: 38498.8, 0.00837963/step Wall: 38498.8, 0.00837963/step, 10.5188 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45481000 1870.6253 10462.1211 6875.0707 73.4799 -67893.6714 -635.1734 0.0000 0.0000 22061.2480 -27186.2996 311.7586 -49247.5477 -27015.0811 311.2987 232.4778 258.8047 309882.2674 8.4793 8.7966 PRESSURE: 45481500 -346.226 159.866 57.2614 159.866 184.106 -56.442 57.2614 -56.442 561.972 GPRESSURE: 45481500 -272.388 -14.3712 11.0455 164.29 318.283 -3.29761 90.9191 -73.5729 499.943 PRESSAVG: 45481500 -8.84956 9.75006 -1.04733 9.75006 -2.76373 -24.7919 -1.04733 -24.7919 -2.16957 GPRESSAVG: 45481500 -9.64171 9.80538 -0.702982 11.1066 -3.5545 -23.8901 -1.73736 -24.4641 -1.18459 TIMING: 45481500 CPU: 38503, 0.00836792/step Wall: 38503, 0.00836792/step, 10.5029 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45481500 1808.9305 10405.4882 6838.1461 70.4148 -67886.7341 -583.6661 0.0000 0.0000 22083.5872 -27263.8333 312.0743 -49347.4205 -27088.7920 310.3508 133.2843 181.9461 310039.8754 -4.5943 -4.7936 LDB: ============= START OF LOAD BALANCING ============== 38508.6 LDB: ============== END OF LOAD BALANCING =============== 38508.6 LDB: =============== DONE WITH MIGRATION ================ 38508.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38508.9 LDB: Largest compute 952 load 0.041678 is 14.0% of average load 0.297982 LDB: Average compute 0.010240 is 3.4% of average load 0.297982 LDB: TIME 38508.9 LOAD: AVG 0.297982 MAX 0.32661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38508.9 LOAD: AVG 0.297982 MAX 0.32661 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38508.9 LOAD: AVG 0.297982 MAX 0.313844 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38509 LDB: =============== DONE WITH MIGRATION ================ 38509 Info: useSync: 1 useProxySync: 0 PRESSURE: 45482000 -282.013 -143.354 307.064 -143.354 416.789 399.162 307.064 399.162 -481.904 GPRESSURE: 45482000 -260.378 -340.941 439.321 -52.5925 438.992 430.318 237.221 415.951 -384.611 PRESSAVG: 45482000 2.33222 26.4705 18.5368 26.4705 -45.1444 19.814 18.5368 19.814 -18.7297 GPRESSAVG: 45482000 2.28508 27.6702 18.1372 26.3693 -47.6295 19.7636 19.7562 19.9879 -20.1935 TIMING: 45482000 CPU: 38507.2, 0.00845607/step Wall: 38507.2, 0.00845607/step, 10.6124 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45482000 1856.9961 10432.8961 6912.8152 77.9743 -67581.8633 -739.9146 0.0000 0.0000 21783.4061 -27257.6901 307.8323 -49041.0962 -27089.0219 310.7280 -115.7092 -68.6654 311016.4746 -20.5140 -21.8460 PRESSURE: 45482500 -315.388 -37.6156 75.8713 -37.6156 -214.529 -14.5987 75.8713 -14.5987 80.1482 GPRESSURE: 45482500 -296.072 -17.3337 266.337 -133.277 -193.03 27.2339 -149.486 110.53 99.262 PRESSAVG: 45482500 36.4088 2.7411 7.01474 2.7411 -68.7913 -24.5531 7.01474 -24.5531 -17.402 GPRESSAVG: 45482500 37.4771 3.10198 7.1785 2.20726 -68.7535 -24.5352 6.24696 -24.1445 -17.2016 TIMING: 45482500 CPU: 38511.4, 0.00842488/step Wall: 38511.4, 0.00842488/step, 10.5721 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45482500 1861.3426 10333.0244 6874.1078 79.6979 -67721.8324 -739.0046 0.0000 0.0000 21978.6463 -27334.0179 310.5913 -49312.6642 -27152.7278 310.2669 -149.9228 -129.9466 310803.5566 -16.5949 -16.1593 PRESSURE: 45483000 -300.424 53.6993 155.607 53.6993 232.757 -114.704 155.607 -114.704 32.309 GPRESSURE: 45483000 -238.466 13.2716 78.6017 75.8303 159.813 10.5882 240.779 -237.466 97.8975 PRESSAVG: 45483000 3.2266 -5.35341 32.7771 -5.35341 12.8014 -57.8229 32.7771 -57.8229 23.8559 GPRESSAVG: 45483000 2.07371 -7.95561 32.779 -5.26285 14.2952 -57.4725 34.7571 -56.5331 22.6168 TIMING: 45483000 CPU: 38515.6, 0.00842736/step Wall: 38515.6, 0.00842736/step, 10.574 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45483000 1885.8231 10381.3436 6791.4894 77.7227 -67998.7546 -531.5157 0.0000 0.0000 21898.3465 -27495.5450 309.4566 -49393.8915 -27327.2983 309.7647 -11.7858 6.4149 308772.1908 13.2946 12.9952 PRESSURE: 45483500 302.305 195.423 464.569 195.423 -212.402 90.5036 464.569 90.5036 386.651 GPRESSURE: 45483500 289.34 86.7743 307.66 258.753 -92.2909 13.0155 445.191 -61.6707 369.445 PRESSAVG: 45483500 86.4576 -22.4166 23.9686 -22.4166 -38.025 -77.9639 23.9686 -77.9639 22.7537 GPRESSAVG: 45483500 87.0198 -21.6921 23.7861 -22.3912 -38.7101 -78.1743 21.7454 -78.4151 22.6338 TIMING: 45483500 CPU: 38519.9, 0.00853792/step Wall: 38519.9, 0.00853792/step, 10.7115 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45483500 1890.6824 10373.0594 6872.6269 81.9932 -68142.6932 -651.7559 0.0000 0.0000 22262.2724 -27313.8147 314.5994 -49576.0872 -27130.7325 309.7855 158.8514 188.8315 309541.7516 23.7288 23.6478 LDB: ============= START OF LOAD BALANCING ============== 38522.2 LDB: ============== END OF LOAD BALANCING =============== 38522.2 LDB: =============== DONE WITH MIGRATION ================ 38522.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38522.5 LDB: Largest compute 754 load 0.040497 is 13.6% of average load 0.298026 LDB: Average compute 0.010269 is 3.4% of average load 0.298026 LDB: TIME 38522.5 LOAD: AVG 0.298026 MAX 0.319488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38522.5 LOAD: AVG 0.298026 MAX 0.319488 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38522.5 LOAD: AVG 0.298026 MAX 0.314366 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38522.5 LDB: =============== DONE WITH MIGRATION ================ 38522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45484000 167.391 -4.97091 66.0849 -4.97091 154.474 -34.034 66.0849 -34.034 -37.0339 GPRESSURE: 45484000 216.406 -197.385 22.6088 176.105 36.0559 -27.813 -216.686 56.069 82.711 PRESSAVG: 45484000 36.8207 9.86251 27.4227 9.86251 -72.3356 -42.6413 27.4227 -42.6413 -32.9453 GPRESSAVG: 45484000 37.5542 8.38943 26.437 12.3845 -71.5714 -40.6701 25.99 -44.2698 -34.4952 TIMING: 45484000 CPU: 38524.2, 0.00847372/step Wall: 38524.2, 0.00847372/step, 10.6298 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45484000 1870.1719 10410.9404 6874.7381 83.2352 -68180.9530 -394.3153 0.0000 0.0000 21914.0586 -27422.1241 309.6786 -49336.1827 -27246.0155 310.3873 94.9437 111.7244 310812.1326 -22.8201 -22.8374 PRESSURE: 45484500 -404.432 -130.454 246.29 -130.454 -741.825 264.941 246.29 264.941 -801.552 GPRESSURE: 45484500 -528.076 -123.729 258.864 -277.522 -671.299 268.607 231.644 225.06 -707.605 PRESSAVG: 45484500 -4.15877 -0.242855 33.0839 -0.242855 -4.95008 8.79974 33.0839 8.79974 6.75985 GPRESSAVG: 45484500 -3.34257 1.60143 34.0891 -1.246 -5.23024 6.24345 34.2705 7.12695 7.69031 TIMING: 45484500 CPU: 38528.4, 0.00850355/step Wall: 38528.4, 0.00850355/step, 10.666 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45484500 1932.5847 10370.1888 6778.2571 94.3749 -67539.1564 -858.3946 0.0000 0.0000 22174.8815 -27047.2642 313.3644 -49222.1457 -26872.2590 311.0528 -649.2693 -635.6602 312598.9554 -0.7830 -0.2942 WRITING COORDINATES TO DCD FILE AT STEP 45485000 WRITING COORDINATES TO RESTART FILE AT STEP 45485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45485000 160.878 -113.714 -336.158 -113.714 -202.056 112.913 -336.158 112.913 -461.679 GPRESSURE: 45485000 166.212 -93.7448 -352.732 -209.824 -150.265 161.204 -305.583 -7.68365 -460.102 PRESSAVG: 45485000 46.9127 -31.3928 11.4167 -31.3928 -57.0443 6.16316 11.4167 6.16316 -29.852 GPRESSAVG: 45485000 47.7656 -33.4977 11.1727 -30.6767 -58.0302 8.24593 12.9816 5.75237 -31.187 TIMING: 45485000 CPU: 38532.6, 0.00848419/step Wall: 38532.6, 0.00848419/step, 10.6406 hours remaining, 3851.671875 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: 45485000 1916.9306 10446.0396 6850.5204 92.0176 -67830.3996 -581.2145 0.0000 0.0000 21874.1895 -27231.9164 309.1152 -49106.1059 -27063.2968 310.5525 -167.6189 -148.0518 312051.3875 -13.3279 -13.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45485000 LDB: ============= START OF LOAD BALANCING ============== 38535.7 LDB: ============== END OF LOAD BALANCING =============== 38535.7 LDB: =============== DONE WITH MIGRATION ================ 38535.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38536.1 LDB: Largest compute 131 load 0.040150 is 13.5% of average load 0.297150 LDB: Average compute 0.010218 is 3.4% of average load 0.297150 LDB: TIME 38536.1 LOAD: AVG 0.29715 MAX 0.323542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38536.1 LOAD: AVG 0.29715 MAX 0.323542 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38536.1 LOAD: AVG 0.29715 MAX 0.31314 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38536.1 LDB: =============== DONE WITH MIGRATION ================ 38536.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45485500 -136.238 -90.7341 -441.814 -90.7341 187.427 359.054 -441.814 359.054 -477.964 GPRESSURE: 45485500 -95.6492 -197.252 -420.543 -51.3561 171.163 265.246 -497.012 123.018 -419.983 PRESSAVG: 45485500 23.0808 -64.0878 21.124 -64.0878 -22.5318 51.8125 21.124 51.8125 -27.0627 GPRESSAVG: 45485500 24.1382 -64.6744 23.4023 -65.7347 -23.6708 52.6302 19.6254 49.7277 -26.116 TIMING: 45485500 CPU: 38536.9, 0.00843465/step Wall: 38536.9, 0.00843465/step, 10.5773 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45485500 1867.4014 10444.9757 6838.6486 86.3285 -67755.5331 -694.0713 0.0000 0.0000 21901.9630 -27310.2872 309.5077 -49212.2502 -27144.1829 310.0251 -142.2581 -114.8233 310678.1380 -8.8379 -8.5495 PRESSURE: 45486000 -295.24 -296.092 -148.301 -296.092 -342.591 -118.154 -148.301 -118.154 456.249 GPRESSURE: 45486000 -300.869 -47.0091 -88.8969 -231.889 -220.964 -75.1623 -118.314 -245.849 422.972 PRESSAVG: 45486000 32.6976 -18.5583 38.2549 -18.5583 -38.9851 18.1388 38.2549 18.1388 -7.22636 GPRESSAVG: 45486000 30.433 -17.0905 38.9778 -18.9443 -39.1702 16.6423 38.6683 19.6557 -7.38507 TIMING: 45486000 CPU: 38541.1, 0.00853247/step Wall: 38541.1, 0.00853247/step, 10.6988 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45486000 1837.4744 10371.9586 6828.6988 93.8232 -67982.1842 -602.7518 0.0000 0.0000 21820.1473 -27632.8337 308.3515 -49452.9811 -27467.2190 308.7630 -60.5275 -32.9535 311666.4059 -4.5046 -5.3741 PRESSURE: 45486500 517.582 -300.602 15.2508 -300.602 431.06 72.5014 15.2508 72.5014 299.3 GPRESSURE: 45486500 397.809 -388.453 12.755 -61.2933 421.184 136.46 -40.3304 122.372 379.369 PRESSAVG: 45486500 105.152 -36.9067 -55.6124 -36.9067 -53.0679 7.17926 -55.6124 7.17926 4.79919 GPRESSAVG: 45486500 105.551 -33.6993 -55.4 -35.9598 -55.2725 5.80555 -57.96 7.62337 3.94297 TIMING: 45486500 CPU: 38545.4, 0.00850963/step Wall: 38545.4, 0.00850963/step, 10.6689 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45486500 1809.6994 10264.1421 6865.6602 69.2235 -67984.6340 -549.9789 0.0000 0.0000 22038.5203 -27487.3675 311.4375 -49525.8879 -27314.1546 308.2893 415.9810 399.4539 309912.5079 18.9611 18.0737 LDB: ============= START OF LOAD BALANCING ============== 38549.3 LDB: ============== END OF LOAD BALANCING =============== 38549.3 LDB: =============== DONE WITH MIGRATION ================ 38549.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38549.7 LDB: Largest compute 132 load 0.040313 is 13.5% of average load 0.298339 LDB: Average compute 0.010262 is 3.4% of average load 0.298339 LDB: TIME 38549.7 LOAD: AVG 0.298339 MAX 0.330595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38549.7 LOAD: AVG 0.298339 MAX 0.330595 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38549.7 LOAD: AVG 0.298339 MAX 0.314385 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38549.7 LDB: =============== DONE WITH MIGRATION ================ 38549.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45487000 221.022 -188.344 -88.8461 -188.344 350.684 -33.6581 -88.8461 -33.6581 -92.6917 GPRESSURE: 45487000 247.587 -110.748 -50.9353 -166.154 339.286 -247.75 -105.614 5.09613 7.55732 PRESSAVG: 45487000 -1.15612 -12.7912 8.10436 -12.7912 50.0661 44.4868 8.10436 44.4868 -15.7716 GPRESSAVG: 45487000 -2.19735 -14.1698 7.92208 -12.3733 50.9677 45.7026 8.95095 43.978 -15.7478 TIMING: 45487000 CPU: 38549.6, 0.00851876/step Wall: 38549.6, 0.00851876/step, 10.6792 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45487000 1835.2051 10358.6462 6814.6105 75.1892 -67980.0449 -605.0557 0.0000 0.0000 22006.2916 -27495.1580 310.9820 -49501.4496 -27313.6811 309.7291 159.6716 198.1433 310179.8655 11.0461 11.0075 PRESSURE: 45487500 110.183 130.799 -380.676 130.799 74.3 -46.5393 -380.676 -46.5393 473.313 GPRESSURE: 45487500 62.4645 -55.9965 -297.194 -21.606 204.818 69.9464 -398.133 35.0435 480.687 PRESSAVG: 45487500 19.8502 -34.4507 14.4217 -34.4507 -26.2874 -28.866 14.4217 -28.866 5.57127 GPRESSAVG: 45487500 21.5736 -35.3001 14.373 -35.0684 -26.8462 -28.117 13.7043 -28.6371 5.77895 TIMING: 45487500 CPU: 38553.8, 0.00839263/step Wall: 38553.8, 0.00839263/step, 10.5199 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45487500 1849.2395 10345.4278 6827.8428 87.8706 -67424.5729 -901.8044 0.0000 0.0000 21857.4343 -27358.5622 308.8784 -49215.9965 -27189.1949 310.0506 219.2653 249.3230 311442.2390 -0.2886 0.1688 PRESSURE: 45488000 -356.119 -240.465 -15.2102 -240.465 -104.703 72.7722 -15.2102 72.7722 -40.5216 GPRESSURE: 45488000 -354.073 -223.443 11.7868 -263.239 -36.6782 27.2079 122.959 125.618 -57.6737 PRESSAVG: 45488000 61.7204 -20.1477 -21.3332 -20.1477 -41.0691 -71.9197 -21.3332 -71.9197 -9.69978 GPRESSAVG: 45488000 63.4638 -19.4703 -18.0859 -19.7606 -38.7034 -72.3811 -21.9458 -71.8874 -9.70948 TIMING: 45488000 CPU: 38558, 0.00835708/step Wall: 38558, 0.00835708/step, 10.4742 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45488000 1851.6147 10344.0723 6847.8428 81.2208 -67669.7276 -788.0572 0.0000 0.0000 21863.9839 -27469.0504 308.9710 -49333.0343 -27300.3815 310.0323 -167.1146 -149.4749 310706.1216 3.6505 5.0170 LDB: ============= START OF LOAD BALANCING ============== 38562.8 LDB: ============== END OF LOAD BALANCING =============== 38562.8 LDB: =============== DONE WITH MIGRATION ================ 38562.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38563.1 LDB: Largest compute 952 load 0.043092 is 14.4% of average load 0.298817 LDB: Average compute 0.010241 is 3.4% of average load 0.298817 LDB: TIME 38563.1 LOAD: AVG 0.298817 MAX 0.321951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38563.1 LOAD: AVG 0.298817 MAX 0.321951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38563.1 LOAD: AVG 0.298817 MAX 0.314963 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38563.1 LDB: =============== DONE WITH MIGRATION ================ 38563.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45488500 387.177 134.05 7.6756 134.05 -159.475 185.945 7.6756 185.945 399.473 GPRESSURE: 45488500 286.368 -19.4179 133.393 90.027 -5.70876 324.172 -34.2505 297.153 367.729 PRESSAVG: 45488500 -30.3043 -14.3604 -48.8162 -14.3604 -5.16497 -27.5649 -48.8162 -27.5649 36.3669 GPRESSAVG: 45488500 -32.7687 -14.5633 -50.3938 -17.256 -5.15711 -29.6118 -48.2587 -28.3392 36.789 TIMING: 45488500 CPU: 38562.2, 0.00843803/step Wall: 38562.2, 0.00843803/step, 10.5745 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45488500 1769.8258 10394.5077 6793.4766 90.7284 -67845.7070 -706.8149 0.0000 0.0000 21793.5765 -27710.4068 307.9760 -49503.9834 -27545.6084 309.1196 209.0585 216.1295 310243.2302 0.2992 -0.3789 PRESSURE: 45489000 245.852 55.5056 22.7436 55.5056 47.9025 -157.437 22.7436 -157.437 194.32 GPRESSURE: 45489000 205.748 57.9771 -62.2252 108.579 128.631 -103.57 59.9414 -98.0018 264.024 PRESSAVG: 45489000 48.7259 -16.7554 -61.004 -16.7554 32.5476 -48.0638 -61.004 -48.0638 22.4048 GPRESSAVG: 45489000 48.6741 -17.1314 -59.7871 -18.0412 30.9794 -47.36 -59.7165 -49.0879 22.1986 TIMING: 45489000 CPU: 38566.4, 0.0084034/step Wall: 38566.4, 0.0084034/step, 10.5299 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45489000 1860.2940 10238.9336 6875.6029 82.8195 -67994.8822 -515.3718 0.0000 0.0000 21961.0809 -27491.5230 310.3431 -49452.6039 -27341.6433 308.4736 162.6913 199.4677 309582.4709 34.5594 33.9507 PRESSURE: 45489500 -52.429 -240.595 -10.7352 -240.595 266.67 224.212 -10.7352 224.212 32.4432 GPRESSURE: 45489500 -139.886 -24.399 96.3403 -100.345 457.271 233.622 -117.771 -78.8942 -37.0695 PRESSAVG: 45489500 19.4391 -39.1317 46.0695 -39.1317 -14.7222 -23.0525 46.0695 -23.0525 -1.96744 GPRESSAVG: 45489500 19.8276 -41.9924 45.4769 -36.8083 -14.5836 -24.2603 48.8532 -22.1495 -4.05179 TIMING: 45489500 CPU: 38570.6, 0.00836852/step Wall: 38570.6, 0.00836852/step, 10.4851 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45489500 1849.8253 10318.9695 6857.2440 68.2561 -68237.6907 -323.5930 0.0000 0.0000 21951.2843 -27515.7044 310.2047 -49466.9887 -27345.6639 309.3319 82.2281 93.4383 309791.9928 0.9165 0.3974 LDB: ============= START OF LOAD BALANCING ============== 38576.2 LDB: ============== END OF LOAD BALANCING =============== 38576.2 LDB: =============== DONE WITH MIGRATION ================ 38576.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38576.6 LDB: Largest compute 754 load 0.041645 is 14.0% of average load 0.297368 LDB: Average compute 0.010208 is 3.4% of average load 0.297368 LDB: TIME 38576.6 LOAD: AVG 0.297368 MAX 0.321564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38576.6 LOAD: AVG 0.297368 MAX 0.321564 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38576.6 LOAD: AVG 0.297368 MAX 0.313649 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38576.6 LDB: =============== DONE WITH MIGRATION ================ 38576.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45490000 WRITING COORDINATES TO RESTART FILE AT STEP 45490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45490000 -230.425 -154.489 118.173 -154.489 -186.423 298.03 118.173 298.03 -265.88 GPRESSURE: 45490000 -277.112 -78.6251 149.799 -76.4137 -155.693 309.892 -56.6366 192.491 -218.813 PRESSAVG: 45490000 16.995 -2.23845 24.6384 -2.23845 -21.0418 9.2533 24.6384 9.2533 5.65022 GPRESSAVG: 45490000 18.6065 -1.8413 23.0413 -5.39463 -20.0915 10.1251 28.2371 6.82407 5.30147 TIMING: 45490000 CPU: 38574.9, 0.00847658/step Wall: 38574.9, 0.00847658/step, 10.6193 hours remaining, 3851.671875 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: 45490000 1853.1843 10408.1874 6792.5639 96.8418 -67944.4484 -619.4060 0.0000 0.0000 21929.5225 -27483.5544 309.8972 -49413.0770 -27307.9475 309.9763 -227.5759 -217.2059 311251.8758 0.5345 1.2721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45490000 PRESSURE: 45490500 -866.062 -193.471 -396.428 -193.471 -559.574 236.717 -396.428 236.717 -534.988 GPRESSURE: 45490500 -732.66 -254.688 -381.187 -118.102 -517.76 298.305 -480.331 346.845 -585.842 PRESSAVG: 45490500 22.3364 -35.2279 44.7972 -35.2279 -6.78275 13.1513 44.7972 13.1513 -10.6456 GPRESSAVG: 45490500 24.1971 -35.2146 43.4689 -34.4609 -7.52634 9.95527 44.361 12.9087 -9.36032 TIMING: 45490500 CPU: 38579.1, 0.00842046/step Wall: 38579.1, 0.00842046/step, 10.5478 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45490500 1842.0420 10474.3233 6834.7069 78.0792 -67744.5151 -816.7338 0.0000 0.0000 21821.7795 -27510.3179 308.3746 -49332.0974 -27339.9283 309.1313 -653.5415 -612.0873 310579.5196 1.6360 2.4368 PRESSURE: 45491000 487.135 65.4906 100.541 65.4906 139.083 -62.8978 100.541 -62.8978 169.999 GPRESSURE: 45491000 363.07 59.6943 222.415 360.499 266.797 -41.3918 -31.7699 -123.782 192.46 PRESSAVG: 45491000 76.8997 -23.3808 19.5151 -23.3808 -56.2377 -7.68966 19.5151 -7.68966 -11.5746 GPRESSAVG: 45491000 76.0513 -24.3116 18.7593 -23.8101 -57.2056 -7.06016 20.4845 -8.88972 -12.3541 TIMING: 45491000 CPU: 38583.3, 0.00839846/step Wall: 38583.3, 0.00839846/step, 10.5191 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45491000 1866.4092 10394.9200 6818.8395 79.4502 -67717.3363 -618.2111 0.0000 0.0000 22019.5727 -27156.3558 311.1697 -49175.9286 -26991.3460 310.1354 265.4058 274.1092 311121.7724 3.0291 2.1639 PRESSURE: 45491500 723.038 -22.7462 -81.1055 -22.7462 1272.5 -50.4655 -81.1055 -50.4655 598.925 GPRESSURE: 45491500 681.454 -225.09 -156.976 140.614 1231.39 -104.634 95.0236 -212.57 751.113 PRESSAVG: 45491500 10.657 11.1117 -0.280713 11.1117 19.2684 -14.8708 -0.280713 -14.8708 -12.0893 GPRESSAVG: 45491500 9.90437 11.3808 0.214293 9.20462 19.0824 -14.6093 -1.22442 -14.7709 -11.886 TIMING: 45491500 CPU: 38587.5, 0.00839846/step Wall: 38587.5, 0.00839846/step, 10.5179 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45491500 1821.4087 10323.3651 6834.5240 82.5128 -67907.4392 -562.8738 0.0000 0.0000 21996.2168 -27412.2856 310.8396 -49408.5025 -27238.2855 310.6101 864.8206 887.9869 309479.0222 5.9454 5.7003 LDB: ============= START OF LOAD BALANCING ============== 38589.7 LDB: ============== END OF LOAD BALANCING =============== 38589.7 LDB: =============== DONE WITH MIGRATION ================ 38589.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38590.1 LDB: Largest compute 2936 load 0.041160 is 13.8% of average load 0.297886 LDB: Average compute 0.010233 is 3.4% of average load 0.297886 LDB: TIME 38590.1 LOAD: AVG 0.297886 MAX 0.316848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38590.1 LOAD: AVG 0.297886 MAX 0.316848 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38590.1 LOAD: AVG 0.297886 MAX 0.313767 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38590.1 LDB: =============== DONE WITH MIGRATION ================ 38590.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45492000 -69.2075 -401.142 -208.727 -401.142 554.611 32.1669 -208.727 32.1669 -255.042 GPRESSURE: 45492000 60.5786 -455.638 -253.944 -218.225 514.12 44.9112 -93.7683 95.408 -222.939 PRESSAVG: 45492000 -33.3055 -2.8058 -28.1445 -2.8058 58.6123 -26.8376 -28.1445 -26.8376 -0.603335 GPRESSAVG: 45492000 -32.1784 -2.94515 -28.7119 -3.89193 58.1301 -27.4867 -26.4056 -29.0027 -1.13579 TIMING: 45492000 CPU: 38591.7, 0.00839815/step Wall: 38591.7, 0.00839815/step, 10.5164 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45492000 1808.9949 10469.1694 6806.6786 83.7511 -67870.0808 -539.5757 0.0000 0.0000 21867.7656 -27373.2969 309.0244 -49241.0624 -27195.8685 310.2060 76.7873 117.2530 310227.6057 8.2345 8.2719 PRESSURE: 45492500 300.748 292.149 -133.961 292.149 186.925 -129.47 -133.961 -129.47 -232.243 GPRESSURE: 45492500 251.671 304.14 -323.832 120.406 92.0861 -113.428 51.5856 -257.612 9.99242 PRESSAVG: 45492500 -58.2762 43.1887 -24.754 43.1887 47.48 -31.067 -24.754 -31.067 4.00079 GPRESSAVG: 45492500 -59.119 41.2247 -26.1735 42.5731 47.6075 -30.6628 -22.9294 -30.8731 4.86461 TIMING: 45492500 CPU: 38595.9, 0.00835879/step Wall: 38595.9, 0.00835879/step, 10.4659 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45492500 1801.8730 10312.5856 6819.2185 94.3175 -67917.1351 -485.8605 0.0000 0.0000 22029.8725 -27345.1286 311.3153 -49375.0010 -27171.7985 310.0388 85.1430 117.9166 310140.5491 -2.2652 -2.2156 PRESSURE: 45493000 -219.861 96.6189 36.1401 96.6189 227.93 -2.33858 36.1401 -2.33858 -83.7533 GPRESSURE: 45493000 -220.771 113.146 2.87934 2.88814 265.526 -160.333 55.5317 -98.294 -28.6238 PRESSAVG: 45493000 -24.0068 46.476 21.1273 46.476 23.1267 -23.1037 21.1273 -23.1037 -23.7724 GPRESSAVG: 45493000 -25.7542 46.9278 23.1217 45.5391 22.1374 -23.0902 19.7258 -23.2267 -21.9986 TIMING: 45493000 CPU: 38600, 0.00838277/step Wall: 38600, 0.00838277/step, 10.4948 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45493000 1908.0847 10374.8830 6832.4729 89.6732 -67735.5006 -684.9069 0.0000 0.0000 21888.3697 -27326.9239 309.3156 -49215.2937 -27160.9615 310.1670 -25.2282 5.3773 308709.9813 -8.2175 -8.5385 LDB: ============= START OF LOAD BALANCING ============== 38603.1 LDB: ============== END OF LOAD BALANCING =============== 38603.1 LDB: =============== DONE WITH MIGRATION ================ 38603.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38603.5 LDB: Largest compute 2936 load 0.041147 is 13.7% of average load 0.299364 LDB: Average compute 0.010264 is 3.4% of average load 0.299364 LDB: TIME 38603.5 LOAD: AVG 0.299364 MAX 0.320457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38603.5 LOAD: AVG 0.299364 MAX 0.320457 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38603.5 LOAD: AVG 0.299364 MAX 0.315606 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38603.5 LDB: =============== DONE WITH MIGRATION ================ 38603.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45493500 -592.313 -73.4597 192.105 -73.4597 -65.8176 -430.802 192.105 -430.802 -38.1354 GPRESSURE: 45493500 -550.09 116.065 265.841 -32.6145 -86.0254 -427.946 9.40266 -379.497 -67.9924 PRESSAVG: 45493500 -107.451 -1.68144 -59.0127 -1.68144 101.562 -13.687 -59.0127 -13.687 2.66596 GPRESSAVG: 45493500 -107.829 -0.422237 -61.1173 0.0320306 102.948 -12.8332 -58.8727 -11.1394 1.21263 TIMING: 45493500 CPU: 38604.3, 0.00843947/step Wall: 38604.3, 0.00843947/step, 10.5646 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45493500 1944.3439 10403.1873 6909.3337 89.6117 -67679.7376 -572.0972 0.0000 0.0000 21775.0852 -27130.2729 307.7147 -48905.3582 -26968.4308 310.7514 -232.0885 -234.7024 310731.9298 -1.0742 -1.2228 PRESSURE: 45494000 555.084 -241.036 238.321 -241.036 47.6625 -162.06 238.321 -162.06 358.657 GPRESSURE: 45494000 615.385 -379.532 49.0578 -303.202 198.302 -36.4883 336.784 -56.8921 194.739 PRESSAVG: 45494000 -32.1224 11.7526 30.1646 11.7526 82.1968 -51.0181 30.1646 -51.0181 8.27917 GPRESSAVG: 45494000 -30.9575 10.3822 31.3837 9.98398 80.5617 -52.1301 32.3453 -52.2356 7.7502 TIMING: 45494000 CPU: 38608.4, 0.008372/step Wall: 38608.4, 0.008372/step, 10.479 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45494000 1815.3728 10410.7444 6890.0930 83.4383 -68039.5120 -464.0453 0.0000 0.0000 21860.1431 -27443.7656 308.9167 -49303.9088 -27275.1254 310.1440 320.4679 336.1422 311416.9500 19.4512 19.1181 PRESSURE: 45494500 642.846 -102.462 -64.3701 -102.462 558.933 243.059 -64.3701 243.059 571.203 GPRESSURE: 45494500 677.534 -118.518 -197.067 112.097 424.031 234.837 94.6113 343.395 693.79 PRESSAVG: 45494500 -15.454 -28.8725 31.1642 -28.8725 11.9793 -57.2654 31.1642 -57.2654 6.4486 GPRESSAVG: 45494500 -14.3093 -28.0572 32.0776 -27.3952 12.7574 -60.7669 29.1237 -55.3859 6.19543 TIMING: 45494500 CPU: 38612.6, 0.00834805/step Wall: 38612.6, 0.00834805/step, 10.4478 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45494500 1867.6337 10443.8582 6835.0106 82.0857 -67941.4491 -535.8405 0.0000 0.0000 21776.4222 -27472.2792 307.7336 -49248.7014 -27299.5405 309.2361 590.9940 598.4519 309475.7582 0.9913 1.5478 LDB: ============= START OF LOAD BALANCING ============== 38616.5 LDB: ============== END OF LOAD BALANCING =============== 38616.5 LDB: =============== DONE WITH MIGRATION ================ 38616.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38616.9 LDB: Largest compute 952 load 0.043486 is 14.6% of average load 0.298276 LDB: Average compute 0.010259 is 3.4% of average load 0.298276 LDB: TIME 38616.9 LOAD: AVG 0.298276 MAX 0.317452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38616.9 LOAD: AVG 0.298276 MAX 0.317452 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38616.9 LOAD: AVG 0.298276 MAX 0.314194 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38616.9 LDB: =============== DONE WITH MIGRATION ================ 38616.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45495000 WRITING COORDINATES TO RESTART FILE AT STEP 45495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45495000 -699.876 478.547 -275.113 478.547 -543.839 453.941 -275.113 453.941 -101.617 GPRESSURE: 45495000 -621.43 555.913 -301.958 419.717 -424.769 431.517 -164.345 297.584 -189.853 PRESSAVG: 45495000 -44.1149 29.0675 -54.1388 29.0675 29.1372 -20.8603 -54.1388 -20.8603 -20.1219 GPRESSAVG: 45495000 -45.0128 29.9687 -54.1573 29.3209 30.348 -20.4918 -54.2836 -21.9618 -19.841 TIMING: 45495000 CPU: 38616.8, 0.00843608/step Wall: 38616.8, 0.00843608/step, 10.5568 hours remaining, 3851.671875 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: 45495000 1849.2625 10385.5164 6862.0317 87.0005 -67730.9641 -724.1846 0.0000 0.0000 21885.3237 -27386.0139 309.2726 -49271.3376 -27208.2386 309.5232 -448.4440 -412.0173 311396.4371 -11.6999 -11.5019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45495000 PRESSURE: 45495500 -190.648 -163.699 -43.549 -163.699 244.836 515.545 -43.549 515.545 -100.99 GPRESSURE: 45495500 -1.33647 -31.0636 -239.509 31.6168 162.885 657.517 207.967 325.496 -135.267 PRESSAVG: 45495500 -5.7676 47.2113 -64.2098 47.2113 -7.43492 -24.1942 -64.2098 -24.1942 29.8093 GPRESSAVG: 45495500 -6.18926 46.1078 -65.5493 46.1377 -7.53854 -23.398 -63.4815 -23.3773 29.2645 TIMING: 45495500 CPU: 38621, 0.00836716/step Wall: 38621, 0.00836716/step, 10.4694 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45495500 1860.8092 10438.4858 6889.4597 87.0747 -67840.1452 -607.2235 0.0000 0.0000 21933.3080 -27238.2313 309.9506 -49171.5393 -27056.0477 310.7206 -15.6009 8.7604 310788.4819 5.5356 5.1789 PRESSURE: 45496000 237.075 319.349 55.2887 319.349 158.126 -159.527 55.2887 -159.527 -14.3992 GPRESSURE: 45496000 243.237 220.503 178.359 205.091 215.05 -233.817 121.297 -207.783 23.7495 PRESSAVG: 45496000 39.7105 55.0137 40.7146 55.0137 -25.8831 72.7072 40.7146 72.7072 2.61835 GPRESSAVG: 45496000 38.9906 55.7361 41.6784 54.8433 -27.0839 73.4188 37.5289 75.9471 3.97974 TIMING: 45496000 CPU: 38625.2, 0.00838018/step Wall: 38625.2, 0.00838019/step, 10.4845 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45496000 1879.3098 10344.4227 6895.1120 79.2526 -67588.0832 -750.8406 0.0000 0.0000 21980.8439 -27159.9828 310.6224 -49140.8267 -26980.5500 310.3553 126.9338 160.6787 312147.4728 5.4819 5.2955 LDB: ============= START OF LOAD BALANCING ============== 38630 LDB: ============== END OF LOAD BALANCING =============== 38630 LDB: =============== DONE WITH MIGRATION ================ 38630 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38630.3 LDB: Largest compute 952 load 0.043028 is 14.4% of average load 0.297923 LDB: Average compute 0.010238 is 3.4% of average load 0.297923 LDB: TIME 38630.3 LOAD: AVG 0.297923 MAX 0.321256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38630.3 LOAD: AVG 0.297923 MAX 0.321256 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38630.3 LOAD: AVG 0.297923 MAX 0.313628 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38630.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38630.3 PRESSURE: 45496500 -760.573 -182.679 151.174 -182.679 -655.184 40.8924 151.174 40.8924 -131.849 GPRESSURE: 45496500 -704.12 -209.212 203.031 -105.684 -636.86 52.4109 181.926 72.5528 -207.671 PRESSAVG: 45496500 23.0943 36.323 14.6199 36.323 -100.034 44.5145 14.6199 44.5145 -9.19483 GPRESSAVG: 45496500 22.4848 35.728 14.3555 37.4386 -99.6799 48.3049 16.8125 42.2136 -10.2939 TIMING: 45496500 CPU: 38629.4, 0.00837849/step Wall: 38629.4, 0.00837849/step, 10.4813 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45496500 1836.7061 10414.4788 6870.8877 92.4248 -67723.4360 -681.6923 0.0000 0.0000 21823.2806 -27367.3503 308.3958 -49190.6308 -27196.8287 310.8478 -515.8686 -516.2169 310964.6811 -28.7117 -29.1630 PRESSURE: 45497000 -292.919 86.9519 66.9976 86.9519 -783.032 -478.873 66.9976 -478.873 -492.267 GPRESSURE: 45497000 -404.64 -1.0753 45.691 69.6976 -544.675 -541.694 152.463 -541.599 -498.109 PRESSAVG: 45497000 -52.8152 -9.1405 -26.717 -9.1405 68.8449 -23.9594 -26.717 -23.9594 -10.6474 GPRESSAVG: 45497000 -54.533 -7.95095 -25.7749 -10.6748 68.7911 -23.4257 -27.1237 -21.8104 -9.21314 TIMING: 45497000 CPU: 38633.6, 0.00836093/step Wall: 38633.6, 0.00836093/step, 10.4581 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45497000 1889.3618 10399.7943 6884.1661 85.7977 -67601.6134 -702.6294 0.0000 0.0000 21745.7568 -27299.3661 307.3003 -49045.1229 -27121.7737 309.1345 -522.7395 -482.4747 311198.7753 1.7941 1.6817 PRESSURE: 45497500 -310.535 245.966 -184.174 245.966 -122.23 372.978 -184.174 372.978 30.8403 GPRESSURE: 45497500 -157.951 229.372 -238.929 123.324 -125.088 265.369 64.4877 402.781 3.59837 PRESSAVG: 45497500 -43.5887 -63.4299 65.4587 -63.4299 -26.1822 -7.15425 65.4587 -7.15425 1.38053 GPRESSAVG: 45497500 -44.0665 -63.6831 66.6746 -62.8154 -26.3428 -7.25831 65.5546 -7.89904 1.98796 TIMING: 45497500 CPU: 38637.8, 0.00849565/step Wall: 38637.8, 0.00849565/step, 10.6255 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45497500 1827.8793 10177.4112 6835.4894 86.2066 -67818.8575 -660.9441 0.0000 0.0000 21840.5481 -27712.2669 308.6398 -49552.8150 -27534.5106 308.6420 -133.9751 -93.1471 311965.7252 -22.7968 -22.8071 LDB: ============= START OF LOAD BALANCING ============== 38643.5 LDB: ============== END OF LOAD BALANCING =============== 38643.5 LDB: =============== DONE WITH MIGRATION ================ 38643.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38643.8 LDB: Largest compute 952 load 0.043365 is 14.6% of average load 0.297514 LDB: Average compute 0.010239 is 3.4% of average load 0.297514 LDB: TIME 38643.8 LOAD: AVG 0.297514 MAX 0.328772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38643.8 LOAD: AVG 0.297514 MAX 0.328772 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38643.8 LOAD: AVG 0.297514 MAX 0.313399 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38643.8 LDB: =============== DONE WITH MIGRATION ================ 38643.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45498000 -701.78 152.726 339.727 152.726 -599.257 -120.226 339.727 -120.226 -905.544 GPRESSURE: 45498000 -564.356 257.59 374.872 131.255 -593.848 -76.0209 187.797 -161.215 -980.903 PRESSAVG: 45498000 0.122241 -17.7742 21.1524 -17.7742 -12.8554 6.86343 21.1524 6.86343 18.3859 GPRESSAVG: 45498000 1.13968 -18.4543 21.9535 -19.9762 -14.0645 6.37413 18.6597 7.22997 18.9846 TIMING: 45498000 CPU: 38642.1, 0.00848789/step Wall: 38642.1, 0.00848789/step, 10.6146 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45498000 1886.4960 10353.3732 6817.1657 84.5716 -67787.0359 -745.1872 0.0000 0.0000 21849.4723 -27541.1443 308.7659 -49390.6165 -27368.6765 307.6354 -735.5270 -713.0357 310604.7378 1.8843 2.0199 PRESSURE: 45498500 -117.295 -72.1183 85.8156 -72.1183 -334.749 451.124 85.8156 451.124 -120.247 GPRESSURE: 45498500 17.388 -134.114 30.8533 -24.9018 -297.665 448.687 -110.792 259.419 -217.232 PRESSAVG: 45498500 38.1844 31.6438 45.7401 31.6438 20.8178 53.377 45.7401 53.377 -14.4266 GPRESSAVG: 45498500 37.3265 32.0431 44.7655 30.4096 20.7937 53.7851 48.5828 52.1376 -13.686 TIMING: 45498500 CPU: 38646.3, 0.00842884/step Wall: 38646.3, 0.00842883/step, 10.5396 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45498500 1859.5948 10356.4649 6890.7026 81.2744 -67875.4476 -569.1748 0.0000 0.0000 21932.3196 -27324.2661 309.9367 -49256.5857 -27155.7033 309.6448 -190.7635 -165.8361 310260.4531 14.8586 14.8114 PRESSURE: 45499000 -496.069 -382.994 -82.6776 -382.994 -661.382 -229.167 -82.6776 -229.167 -174.255 GPRESSURE: 45499000 -409.258 -377.533 -99.1202 -314.701 -613.815 -129.606 -94.7698 -348.804 -258.324 PRESSAVG: 45499000 -15.971 -2.30399 11.9144 -2.30399 -25.0574 19.8914 11.9144 19.8914 9.81663 GPRESSAVG: 45499000 -12.243 -3.29744 12.6585 -2.2809 -27.246 21.272 10.4581 17.6663 8.53149 TIMING: 45499000 CPU: 38650.5, 0.00840093/step Wall: 38650.5, 0.00840093/step, 10.5035 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45499000 1875.9184 10247.4937 6857.8195 97.4308 -67737.2412 -624.5997 0.0000 0.0000 21847.5744 -27435.6041 308.7391 -49283.1785 -27263.1000 309.2915 -443.9020 -427.1322 313117.5819 -10.4039 -10.3192 PRESSURE: 45499500 -138.399 231.748 229.902 231.748 129.902 54.212 229.902 54.212 -595.588 GPRESSURE: 45499500 -34.2682 -39.4074 261.422 149.613 -16.7376 -30.3405 357.48 -98.6436 -505.886 PRESSAVG: 45499500 4.09116 1.13684 -32.9761 1.13684 -5.99705 45.8651 -32.9761 45.8651 16.5819 GPRESSAVG: 45499500 4.58595 1.66675 -33.2888 1.88527 -4.42582 45.3898 -31.4823 46.6929 17.0472 TIMING: 45499500 CPU: 38654.7, 0.00841932/step Wall: 38654.7, 0.00841933/step, 10.5253 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45499500 1866.0500 10322.2819 6894.4300 88.4687 -67766.7958 -586.7979 0.0000 0.0000 21834.4895 -27347.8736 308.5542 -49182.3631 -27176.1083 310.1289 -201.3617 -185.6307 311576.9271 4.8920 5.7358 LDB: ============= START OF LOAD BALANCING ============== 38656.9 LDB: ============== END OF LOAD BALANCING =============== 38656.9 LDB: =============== DONE WITH MIGRATION ================ 38656.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38657.3 LDB: Largest compute 952 load 0.043344 is 14.5% of average load 0.298132 LDB: Average compute 0.010215 is 3.4% of average load 0.298132 LDB: TIME 38657.3 LOAD: AVG 0.298132 MAX 0.327945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38657.3 LOAD: AVG 0.298132 MAX 0.327945 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38657.3 LOAD: AVG 0.298132 MAX 0.314265 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38657.3 LDB: =============== DONE WITH MIGRATION ================ 38657.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45500000 WRITING COORDINATES TO RESTART FILE AT STEP 45500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45500000 152.054 -464.226 283.254 -464.226 393.168 9.8334 283.254 9.8334 277.737 GPRESSURE: 45500000 413.531 -263.442 440.412 -549.164 443.275 61.3771 144.08 97.4928 -19.9292 PRESSAVG: 45500000 59.5649 -11.2167 9.31184 -11.2167 -44.1733 57.9073 9.31184 57.9073 -24.8123 GPRESSAVG: 45500000 61.3383 -10.2396 10.1015 -12.5158 -45.5681 58.1476 8.48409 57.8565 -23.8936 TIMING: 45500000 CPU: 38658.9, 0.00844022/step Wall: 38658.9, 0.00844022/step, 10.5503 hours remaining, 3851.671875 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: 45500000 1842.7572 10219.5889 6864.0984 84.9836 -67755.2725 -650.1986 0.0000 0.0000 21876.5311 -27517.5117 309.1483 -49394.0428 -27343.7471 308.5788 274.3194 278.9588 311138.3250 -3.1402 -2.7078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500000 PRESSURE: 45500500 158.017 -323.547 365.679 -323.547 348.481 -124.234 365.679 -124.234 429.237 GPRESSURE: 45500500 244.4 -246.17 387.99 -177.587 327.229 -119.288 153.931 -74.2958 370.839 PRESSAVG: 45500500 4.05539 -64.456 70.4327 -64.456 -24.266 44.9848 70.4327 44.9848 -10.918 GPRESSAVG: 45500500 4.09689 -64.6907 71.6967 -62.5353 -21.9838 45.4751 71.366 43.3155 -12.5095 TIMING: 45500500 CPU: 38663.1, 0.00838132/step Wall: 38663.1, 0.00838132/step, 10.4755 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45500500 1830.0960 10458.6488 6880.9180 74.4778 -67866.2886 -444.5528 0.0000 0.0000 21889.0988 -27177.6020 309.3259 -49066.7008 -27010.1708 308.9185 311.9117 314.1561 311422.3838 -10.3762 -10.1321 PRESSURE: 45501000 876.307 239.804 24.3227 239.804 223.513 -224.157 24.3227 -224.157 -365.437 GPRESSURE: 45501000 1041.32 12.0274 196.656 151.235 115.074 -195.553 -173.439 -245.115 -315.515 PRESSAVG: 45501000 -30.2746 -10.099 41.313 -10.099 30.7891 50.8376 41.313 50.8376 -9.73823 GPRESSAVG: 45501000 -32.6444 -7.10308 40.4584 -12.1276 30.2909 52.3087 40.9898 51.7079 -8.63305 TIMING: 45501000 CPU: 38667.3, 0.00836122/step Wall: 38667.3, 0.00836122/step, 10.4492 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45501000 1794.6248 10449.1359 6904.9924 87.8459 -67653.5002 -606.2737 0.0000 0.0000 22056.1989 -26966.9761 311.6873 -49023.1750 -26796.7754 310.6665 244.7941 280.2937 311395.8258 -3.0746 -3.6622 LDB: ============= START OF LOAD BALANCING ============== 38670.4 LDB: ============== END OF LOAD BALANCING =============== 38670.4 LDB: =============== DONE WITH MIGRATION ================ 38670.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38670.7 LDB: Largest compute 132 load 0.041716 is 14.1% of average load 0.296420 LDB: Average compute 0.010185 is 3.4% of average load 0.296420 LDB: TIME 38670.7 LOAD: AVG 0.29642 MAX 0.323341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38670.7 LOAD: AVG 0.29642 MAX 0.323341 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38670.7 LOAD: AVG 0.29642 MAX 0.312649 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38670.7 LDB: =============== DONE WITH MIGRATION ================ 38670.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45501500 37.6889 111.797 -42.8911 111.797 -169.705 -232.341 -42.8911 -232.341 -295.017 GPRESSURE: 45501500 133.244 137.097 32.2035 143.951 -198.462 -348.67 133.964 -456.434 -293.187 PRESSAVG: 45501500 30.2599 67.0917 -0.0593204 67.0917 -10.3217 10.9982 -0.0593204 10.9982 -32.1736 GPRESSAVG: 45501500 30.6881 66.129 0.074369 67.9561 -11.2221 9.52003 -0.616782 12.7601 -31.5338 TIMING: 45501500 CPU: 38671.5, 0.00837504/step Wall: 38671.5, 0.00837504/step, 10.4653 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45501500 1864.6017 10359.2046 6887.1697 83.8731 -67790.8558 -633.8362 0.0000 0.0000 22155.9779 -27073.8650 313.0973 -49229.8429 -26898.5458 311.1798 -142.3445 -119.4683 311539.7650 -4.0785 -4.0226 PRESSURE: 45502000 379.166 98.0178 51.4103 98.0178 -168.356 -398.589 51.4103 -398.589 615.23 GPRESSURE: 45502000 389.566 74.006 131.644 223.434 -84.1818 -370.223 82.5849 -289.087 591.172 PRESSAVG: 45502000 17.7676 41.0892 38.5489 41.0892 -34.1257 71.1232 38.5489 71.1232 -25.1931 GPRESSAVG: 45502000 16.8533 41.6149 35.2576 41.2992 -32.2333 72.0828 38.064 71.603 -26.9743 TIMING: 45502000 CPU: 38675.7, 0.00850542/step Wall: 38675.7, 0.00850542/step, 10.627 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45502000 1845.1578 10388.7952 6840.1835 79.5200 -68056.0624 -413.2191 0.0000 0.0000 22001.5073 -27314.1176 310.9144 -49315.6249 -27153.5093 310.7927 275.3467 298.8520 310445.2896 -13.8504 -14.1181 PRESSURE: 45502500 -612.536 -237.374 216.305 -237.374 -431.619 163.104 216.305 163.104 218.966 GPRESSURE: 45502500 -475.157 -75.919 194.017 -121.011 -408.011 190.61 27.4921 170.312 80.3898 PRESSAVG: 45502500 2.09933 -10.5408 8.10048 -10.5408 43.684 -36.7464 8.10048 -36.7464 -12.2894 GPRESSAVG: 45502500 3.33189 -9.63249 7.12188 -9.86138 44.8711 -37.4022 8.96942 -36.2263 -12.2995 TIMING: 45502500 CPU: 38680, 0.0084539/step Wall: 38680, 0.0084539/step, 10.5615 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45502500 1872.9206 10387.4766 6873.1667 89.3781 -67953.8879 -598.0701 0.0000 0.0000 21853.8656 -27475.1503 308.8280 -49329.0159 -27305.8515 309.0799 -275.0631 -267.5929 310522.1854 11.1646 11.9678 LDB: ============= START OF LOAD BALANCING ============== 38683.9 LDB: ============== END OF LOAD BALANCING =============== 38683.9 LDB: =============== DONE WITH MIGRATION ================ 38683.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38684.2 LDB: Largest compute 952 load 0.040766 is 13.7% of average load 0.298261 LDB: Average compute 0.010261 is 3.4% of average load 0.298261 LDB: TIME 38684.2 LOAD: AVG 0.298261 MAX 0.318191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38684.2 LOAD: AVG 0.298261 MAX 0.318191 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38684.2 LOAD: AVG 0.298261 MAX 0.314178 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38684.2 LDB: =============== DONE WITH MIGRATION ================ 38684.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45503000 106.45 76.3251 17.3685 76.3251 -423.711 -341.006 17.3685 -341.006 -160.983 GPRESSURE: 45503000 225.28 198.495 -137.856 180.232 -492.917 -149.733 186.599 -118.281 -120.62 PRESSAVG: 45503000 -47.9224 -71.8548 0.917343 -71.8548 1.41892 -49.7355 0.917343 -49.7355 5.16676 GPRESSAVG: 45503000 -48.9874 -71.8449 -0.518773 -73.2844 1.40479 -51.6347 0.803355 -49.8525 5.02219 TIMING: 45503000 CPU: 38684.2, 0.00843149/step Wall: 38684.2, 0.00843149/step, 10.5323 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45503000 1943.4756 10366.7527 6877.5908 88.6583 -67455.7514 -868.9142 0.0000 0.0000 21736.8433 -27311.3450 307.1743 -49048.1883 -27148.5451 310.3083 -159.4146 -129.4189 310788.0363 -13.7789 -14.1868 PRESSURE: 45503500 -147.349 -222.47 192.032 -222.47 -605.016 280.11 192.032 280.11 -607.542 GPRESSURE: 45503500 -312.475 -27.49 194.524 -185.376 -479.161 233.747 85.8737 133.645 -506.57 PRESSAVG: 45503500 -5.70151 -18.049 38.114 -18.049 20.077 -43.1382 38.114 -43.1382 -20.9558 GPRESSAVG: 45503500 -5.20357 -15.4963 40.242 -18.7645 19.6158 -41.6333 35.5362 -43.5892 -20.0495 TIMING: 45503500 CPU: 38688.3, 0.00835035/step Wall: 38688.3, 0.00835035/step, 10.4298 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45503500 1886.1153 10354.3298 6844.9186 73.3683 -67867.1382 -534.0440 0.0000 0.0000 22134.7675 -27107.6827 312.7976 -49242.4502 -26947.2422 310.6466 -453.3023 -432.7352 311518.6325 -2.1935 -1.8791 PRESSURE: 45504000 -18.3831 -537.411 -555.58 -537.411 -219.464 3.94428 -555.58 3.94428 -187.551 GPRESSURE: 45504000 -136.225 -454.324 -564.216 -561.388 -41.3589 28.9883 -146.435 -125.237 -198.566 PRESSAVG: 45504000 76.9423 -11.2496 0.0311868 -11.2496 49.3335 46.8475 0.0311869 46.8475 -9.85532 GPRESSAVG: 45504000 77.2629 -10.6452 -0.63469 -10.6515 49.7897 46.5013 1.41448 46.9322 -10.2011 TIMING: 45504000 CPU: 38692.5, 0.00838838/step Wall: 38692.5, 0.00838838/step, 10.4762 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45504000 1924.1599 10486.8618 6864.6919 77.9521 -67494.7313 -803.1901 0.0000 0.0000 21877.8065 -27066.4493 309.1663 -48944.2558 -26891.9967 312.0279 -141.7995 -125.3832 310751.8782 38.8068 38.9505 LDB: ============= START OF LOAD BALANCING ============== 38697.3 LDB: ============== END OF LOAD BALANCING =============== 38697.3 LDB: =============== DONE WITH MIGRATION ================ 38697.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38697.6 LDB: Largest compute 144 load 0.038944 is 13.1% of average load 0.298400 LDB: Average compute 0.010224 is 3.4% of average load 0.298400 LDB: TIME 38697.6 LOAD: AVG 0.2984 MAX 0.322202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38697.6 LOAD: AVG 0.2984 MAX 0.322202 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38697.6 LOAD: AVG 0.2984 MAX 0.314018 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38697.6 LDB: =============== DONE WITH MIGRATION ================ 38697.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45504500 853.67 -38.1376 -172.686 -38.1376 198.213 430.845 -172.686 430.845 -60.8621 GPRESSURE: 45504500 825.371 142.593 -20.0336 -0.325902 224.311 461.507 -222.413 403.067 39.6439 PRESSAVG: 45504500 68.9303 -88.7296 -40.273 -88.7296 -47.9915 30.6227 -40.273 30.6227 -4.67676 GPRESSAVG: 45504500 67.4462 -87.1952 -40.0929 -90.538 -48.0192 29.7823 -42.3182 31.0084 -6.06518 TIMING: 45504500 CPU: 38696.7, 0.00840163/step Wall: 38696.7, 0.00840163/step, 10.4915 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45504500 1832.8730 10407.4538 6813.3716 82.7662 -67770.4786 -546.9789 0.0000 0.0000 22124.2029 -27056.7900 312.6483 -49180.9930 -26877.3150 311.8503 330.3403 363.1085 311292.0623 5.4207 4.4539 WRITING COORDINATES TO DCD FILE AT STEP 45505000 WRITING COORDINATES TO RESTART FILE AT STEP 45505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45505000 199.076 -255.919 4.27875 -255.919 441.531 265.836 4.27875 265.836 401.098 GPRESSURE: 45505000 339.181 -187.954 -12.0697 -222.869 296.409 286.441 -81.8316 118.51 522.067 PRESSAVG: 45505000 54.9119 12.954 27.2922 12.954 16.3198 -11.7031 27.2922 -11.7031 -15.4562 GPRESSAVG: 45505000 55.8693 9.92908 27.7211 15.0272 15.0454 -12.0948 23.8305 -10.8438 -14.8114 TIMING: 45505000 CPU: 38701, 0.00845261/step Wall: 38701, 0.00845261/step, 10.554 hours remaining, 3851.671875 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: 45505000 1882.8465 10309.3899 6829.8727 81.0988 -67720.4492 -558.9016 0.0000 0.0000 21883.5187 -27292.6241 309.2471 -49176.1428 -27119.9053 311.6867 347.2348 385.8855 312199.6663 18.5918 18.7011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45505000 PRESSURE: 45505500 -262.009 -244.144 37.4678 -244.144 -524.294 -70.6665 37.4678 -70.6665 378.036 GPRESSURE: 45505500 -70.0939 -289.521 -142.239 -51.6428 -546.955 -194.896 -197.152 -135.068 294.517 PRESSAVG: 45505500 -36.3391 -21.2163 21.6112 -21.2163 -19.9197 22.0563 21.6112 22.0563 6.47642 GPRESSAVG: 45505500 -36.0894 -21.6554 21.5752 -21.7796 -18.3262 21.2418 21.0651 20.7925 8.43459 TIMING: 45505500 CPU: 38705.2, 0.00841997/step Wall: 38705.2, 0.00841997/step, 10.5121 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45505500 1870.2881 10384.1204 6840.7824 86.1927 -68019.1975 -526.6662 0.0000 0.0000 21906.6907 -27457.7894 309.5745 -49364.4800 -27288.5965 310.0113 -136.0887 -107.5106 310987.7153 -16.5941 -15.3270 LDB: ============= START OF LOAD BALANCING ============== 38710.8 LDB: ============== END OF LOAD BALANCING =============== 38710.8 LDB: =============== DONE WITH MIGRATION ================ 38710.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38711.1 LDB: Largest compute 132 load 0.041356 is 13.9% of average load 0.298439 LDB: Average compute 0.010246 is 3.4% of average load 0.298439 LDB: TIME 38711.1 LOAD: AVG 0.298439 MAX 0.321987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38711.1 LOAD: AVG 0.298439 MAX 0.321987 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38711.1 LOAD: AVG 0.298439 MAX 0.314737 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38711.1 LDB: =============== DONE WITH MIGRATION ================ 38711.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45506000 -207.217 -247.044 237.365 -247.044 -396.462 684.566 237.365 684.566 188.302 GPRESSURE: 45506000 -86.1457 -208.955 417.612 -340.963 -229.578 471.916 265.356 416.067 -38.332 PRESSAVG: 45506000 -45.145 60.5363 27.1215 60.5363 37.8962 121.242 27.1215 121.242 -9.86134 GPRESSAVG: 45506000 -44.5541 60.4344 27.919 61.0463 37.8648 121.572 26.8979 120.156 -9.50856 TIMING: 45506000 CPU: 38709.4, 0.00844116/step Wall: 38709.4, 0.00844116/step, 10.5374 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45506000 1934.1595 10331.6635 6773.0438 85.4332 -67995.7054 -527.9596 0.0000 0.0000 21932.5405 -27466.8246 309.9398 -49399.3651 -27299.7411 309.2686 -138.4591 -118.0185 310929.1709 -5.7034 -5.3993 PRESSURE: 45506500 -111.134 -80.6384 -43.0005 -80.6384 -518.99 -128.16 -43.0005 -128.16 -837.876 GPRESSURE: 45506500 -39.1276 -11.6974 -204.762 -308.538 -507.287 -55.7604 3.37181 -156.309 -837.996 PRESSAVG: 45506500 43.1214 39.2207 -1.89937 39.2207 25.735 25.8063 -1.89937 25.8063 -4.59552 GPRESSAVG: 45506500 42.8739 42.8407 -2.05445 39.3704 26.3573 28.0825 -1.10741 25.5148 -6.92158 TIMING: 45506500 CPU: 38713.6, 0.00837654/step Wall: 38713.6, 0.00837654/step, 10.4556 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45506500 1942.9464 10251.9805 6745.3734 81.5159 -67979.0723 -578.5236 0.0000 0.0000 21819.4254 -27716.3543 308.3413 -49535.7797 -27545.9161 309.1362 -489.3336 -461.4700 311431.9364 21.4203 20.7699 PRESSURE: 45507000 162.471 140.538 -274.129 140.538 6.46079 -37.6633 -274.129 -37.6633 -130.233 GPRESSURE: 45507000 265.902 -7.97758 -22.16 2.93808 116.112 80.5437 -33.1374 -27.7759 -268.202 PRESSAVG: 45507000 -40.6787 -28.2598 -22.1993 -28.2598 -0.777034 -31.4981 -22.1993 -31.4981 20.3188 GPRESSAVG: 45507000 -39.7926 -31.5703 -23.4175 -28.9977 1.61971 -30.349 -20.8846 -31.1217 20.7746 TIMING: 45507000 CPU: 38717.8, 0.0083862/step Wall: 38717.8, 0.0083862/step, 10.4664 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45507000 1899.2330 10292.8094 6819.7835 78.7346 -67559.5482 -677.7533 0.0000 0.0000 21882.6883 -27264.0528 309.2353 -49146.7410 -27096.4757 309.2452 12.8993 37.9373 309954.3657 -7.0456 -5.7994 PRESSURE: 45507500 -176.768 -50.7331 -25.2759 -50.7331 197.259 -280.047 -25.2759 -280.047 90.6282 GPRESSURE: 45507500 -149.679 -194.032 57.9079 -45.7689 352.339 -277.17 50.4269 -326.48 20.2857 PRESSAVG: 45507500 -54.6275 -6.18089 -15.2758 -6.18089 57.2584 -25.5519 -15.2758 -25.5519 -16.6466 GPRESSAVG: 45507500 -55.4269 -6.61968 -13.3124 -5.75654 55.8437 -25.691 -15.5341 -23.3198 -18.1673 TIMING: 45507500 CPU: 38722, 0.00842271/step Wall: 38722, 0.00842271/step, 10.5108 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45507500 1858.8576 10233.9570 6758.6700 81.2642 -67600.1160 -678.0530 0.0000 0.0000 21945.1129 -27400.3072 310.1175 -49345.4201 -27230.5649 310.1196 37.0397 74.3153 311477.5132 -4.6719 -5.9169 LDB: ============= START OF LOAD BALANCING ============== 38724.2 LDB: ============== END OF LOAD BALANCING =============== 38724.2 LDB: =============== DONE WITH MIGRATION ================ 38724.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38724.6 LDB: Largest compute 952 load 0.039365 is 13.2% of average load 0.297463 LDB: Average compute 0.010205 is 3.4% of average load 0.297463 LDB: TIME 38724.6 LOAD: AVG 0.297463 MAX 0.322526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38724.6 LOAD: AVG 0.297463 MAX 0.322526 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38724.6 LOAD: AVG 0.297463 MAX 0.313607 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38724.6 LDB: =============== DONE WITH MIGRATION ================ 38724.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45508000 -1016.92 -480.812 8.76251 -480.812 -241.76 -20.5335 8.76251 -20.5335 -715.053 GPRESSURE: 45508000 -884.459 -399.717 53.5544 -337.69 -425.498 -176.156 303.519 3.96508 -665.937 PRESSAVG: 45508000 -12.8602 -20.523 -3.93797 -20.523 3.45999 -35.0346 -3.93797 -35.0346 23.91 GPRESSAVG: 45508000 -12.1628 -20.1754 -3.35163 -22.2572 3.49855 -35.7119 -1.79821 -36.7607 24.0485 TIMING: 45508000 CPU: 38726.2, 0.00834687/step Wall: 38726.2, 0.00834687/step, 10.415 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45508000 1953.0410 10290.2876 6782.7165 80.4890 -67560.9857 -759.3299 0.0000 0.0000 21878.4133 -27335.3682 309.1749 -49213.7815 -27159.5418 309.8902 -657.9102 -658.6314 311909.4654 4.8366 5.1281 PRESSURE: 45508500 61.415 -129.18 264.061 -129.18 552.15 -26.7394 264.061 -26.7394 98.1198 GPRESSURE: 45508500 61.3874 -73.549 203.966 -148.967 590.98 -106.868 288.41 256.045 131.798 PRESSAVG: 45508500 -61.2446 -50.7068 41.2798 -50.7068 53.5606 -65.4103 41.2798 -65.4103 12.5947 GPRESSAVG: 45508500 -61.1269 -51.3626 43.1291 -50.8374 51.4541 -65.2503 38.9963 -64.4982 10.7197 TIMING: 45508500 CPU: 38730.4, 0.00839801/step Wall: 38730.4, 0.00839801/step, 10.4777 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45508500 1878.5746 10188.3165 6807.4118 81.0790 -67552.4269 -682.1083 0.0000 0.0000 21870.1867 -27408.9665 309.0587 -49279.1533 -27246.7475 309.2082 237.2283 261.3885 310200.4490 1.6369 0.3490 PRESSURE: 45509000 -436.737 -214.001 -499.638 -214.001 -443.292 -87.0565 -499.638 -87.0565 -24.4288 GPRESSURE: 45509000 -314.971 -508.279 -571.292 -299.239 -452.91 -27.5055 -449.675 -321.304 -27.7748 PRESSAVG: 45509000 22.4476 -24.816 -2.39858 -24.816 -2.32643 -53.342 -2.39858 -53.342 13.4271 GPRESSAVG: 45509000 23.4568 -23.3414 -2.18391 -23.588 -0.88648 -54.7549 0.745714 -52.7287 13.131 TIMING: 45509000 CPU: 38734.6, 0.0083917/step Wall: 38734.6, 0.0083917/step, 10.4686 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45509000 1882.4705 10224.1608 6781.6465 81.4018 -67659.3649 -786.5505 0.0000 0.0000 22000.8538 -27475.3821 310.9052 -49476.2359 -27292.6439 309.1971 -301.4857 -265.2187 310677.2959 11.1828 11.9004 LDB: ============= START OF LOAD BALANCING ============== 38737.6 LDB: ============== END OF LOAD BALANCING =============== 38737.6 LDB: =============== DONE WITH MIGRATION ================ 38737.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38738 LDB: Largest compute 952 load 0.042367 is 14.2% of average load 0.298481 LDB: Average compute 0.010249 is 3.4% of average load 0.298481 LDB: TIME 38738 LOAD: AVG 0.298481 MAX 0.32221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38738 LOAD: AVG 0.298481 MAX 0.32221 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38738 LOAD: AVG 0.298481 MAX 0.314785 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38738 LDB: =============== DONE WITH MIGRATION ================ 38738 Info: useSync: 1 useProxySync: 0 PRESSURE: 45509500 -5.78828 -133.371 161.24 -133.371 279.517 227.417 161.24 227.417 -184.548 GPRESSURE: 45509500 -155.134 21.9119 103.934 -253.723 382.337 198.285 138.389 153.484 -114.899 PRESSAVG: 45509500 26.2143 22.765 4.56209 22.765 -15.1778 -24.9796 4.56209 -24.9796 21.3261 GPRESSAVG: 45509500 26.1089 22.1056 4.93472 21.3893 -16.243 -25.7262 2.86729 -26.8984 19.9756 TIMING: 45509500 CPU: 38738.7, 0.00836889/step Wall: 38738.7, 0.00836889/step, 10.439 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45509500 1900.4531 10253.3392 6835.9064 76.1279 -67690.7088 -741.6711 0.0000 0.0000 21930.9732 -27435.5800 309.9177 -49366.5532 -27265.3467 309.5139 29.7267 37.4349 309791.1774 10.7876 9.9472 WRITING COORDINATES TO DCD FILE AT STEP 45510000 WRITING COORDINATES TO RESTART FILE AT STEP 45510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45510000 -375.589 -156.696 -251.848 -156.696 -56.3084 100.34 -251.848 100.34 -64.4239 GPRESSURE: 45510000 -325.52 -228.798 -193.521 -121.232 -160.582 128.684 -193.522 159.794 76.1898 PRESSAVG: 45510000 38.8558 -35.1433 89.3413 -35.1433 -59.9986 -12.122 89.3413 -12.122 -4.56412 GPRESSAVG: 45510000 40.4904 -34.6806 88.4944 -34.8921 -60.6729 -10.8136 90.0304 -12.194 -5.50724 TIMING: 45510000 CPU: 38742.9, 0.00838636/step Wall: 38742.9, 0.00838636/step, 10.4597 hours remaining, 3851.671875 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: 45510000 1862.5880 10442.8215 6810.6167 98.3959 -67560.7891 -783.9392 0.0000 0.0000 21798.5508 -27331.7554 308.0463 -49130.3062 -27164.3533 309.6122 -165.4403 -136.6373 310283.0562 -8.5690 -8.5633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45510000 PRESSURE: 45510500 10.0082 182.408 -238.597 182.408 552.412 23.0741 -238.597 23.0741 437.095 GPRESSURE: 45510500 31.5651 329.186 -148.568 -36.7852 461.44 -6.45714 -363.026 246.998 498.338 PRESSAVG: 45510500 -5.86739 -50.3776 70.9047 -50.3776 -24.8844 -54.1888 70.9047 -54.1888 18.3016 GPRESSAVG: 45510500 -5.84798 -50.2257 73.2333 -50.7901 -24.8978 -56.1851 68.1324 -52.2551 17.2884 TIMING: 45510500 CPU: 38747.1, 0.00837578/step Wall: 38747.1, 0.00837578/step, 10.4453 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45510500 1800.6807 10322.3557 6826.3008 78.7455 -68115.1042 -442.5162 0.0000 0.0000 22068.6842 -27460.8536 311.8637 -49529.5378 -27274.4931 310.6147 333.1717 330.4474 310588.9560 -4.1501 -4.4858 LDB: ============= START OF LOAD BALANCING ============== 38751.1 LDB: ============== END OF LOAD BALANCING =============== 38751.1 LDB: =============== DONE WITH MIGRATION ================ 38751.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38751.4 LDB: Largest compute 140 load 0.040908 is 13.8% of average load 0.297012 LDB: Average compute 0.010199 is 3.4% of average load 0.297012 LDB: TIME 38751.4 LOAD: AVG 0.297012 MAX 0.324029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38751.4 LOAD: AVG 0.297012 MAX 0.324029 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38751.4 LOAD: AVG 0.297012 MAX 0.313076 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38751.4 LDB: =============== DONE WITH MIGRATION ================ 38751.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45511000 -226.863 -129.008 -470.705 -129.008 569.377 -250.236 -470.705 -250.236 16.4976 GPRESSURE: 45511000 -172.608 -172.724 -560.062 -60.5527 510.508 -219.964 -255.339 -248.728 34.5562 PRESSAVG: 45511000 -5.36185 -49.6816 -16.2452 -49.6816 -17.882 -84.5223 -16.2452 -84.5223 43.4902 GPRESSAVG: 45511000 -5.16895 -48.8198 -14.8929 -50.5805 -14.796 -82.6477 -15.6457 -84.9616 41.7755 TIMING: 45511000 CPU: 38751.3, 0.00841585/step Wall: 38751.3, 0.00841585/step, 10.4941 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45511000 1900.3655 10344.3061 6838.1374 81.7091 -67858.2791 -534.3543 0.0000 0.0000 21997.5567 -27230.5586 310.8586 -49228.1153 -27056.2281 310.5320 119.6705 124.1521 311154.8849 6.7488 7.2702 PRESSURE: 45511500 79.0955 -64.4762 528.371 -64.4762 -96.3312 -218.357 528.371 -218.357 -390.648 GPRESSURE: 45511500 70.6454 -10.3177 646.257 -149.085 -101.177 -102.206 194.169 -186.629 -318.528 PRESSAVG: 45511500 56.3422 -51.7006 6.96836 -51.7006 -38.3094 -14.0805 6.96836 -14.0805 32.8319 GPRESSAVG: 45511500 55.7846 -53.5156 7.14146 -50.6375 -38.0744 -15.4608 5.80104 -14.9126 33.629 TIMING: 45511500 CPU: 38755.5, 0.00836915/step Wall: 38755.5, 0.00836915/step, 10.4347 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45511500 1862.0154 10243.4089 6837.0179 86.1261 -68019.1295 -634.5269 0.0000 0.0000 21925.2240 -27699.8640 309.8364 -49625.0879 -27523.9824 309.4168 -135.9612 -116.3534 311364.2044 16.9549 17.1131 PRESSURE: 45512000 -51.8048 -56.2007 0.53724 -56.2007 362.264 -30.3033 0.53724 -30.3033 -422.025 GPRESSURE: 45512000 -24.392 -55.6401 43.2016 -222.44 391.288 -1.66095 -175.032 66.7733 -434.593 PRESSAVG: 45512000 80.4453 -25.5875 13.015 -25.5875 -65.4226 -26.2533 13.015 -26.2533 22.2486 GPRESSAVG: 45512000 79.8907 -26.4649 12.5003 -23.5476 -65.435 -25.4719 11.8794 -27.2417 21.7774 TIMING: 45512000 CPU: 38759.7, 0.00845251/step Wall: 38759.7, 0.00845251/step, 10.5375 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45512000 1857.6939 10350.3906 6803.8753 86.2383 -67742.2261 -769.5789 0.0000 0.0000 21816.0071 -27597.5997 308.2930 -49413.6068 -27431.0508 308.7231 -37.1885 -22.5657 310563.2568 12.4237 12.0777 LDB: ============= START OF LOAD BALANCING ============== 38764.5 LDB: ============== END OF LOAD BALANCING =============== 38764.5 LDB: =============== DONE WITH MIGRATION ================ 38764.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38764.8 LDB: Largest compute 952 load 0.040562 is 13.7% of average load 0.296529 LDB: Average compute 0.010197 is 3.4% of average load 0.296529 LDB: TIME 38764.8 LOAD: AVG 0.296529 MAX 0.31916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38764.8 LOAD: AVG 0.296529 MAX 0.31916 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38764.8 LOAD: AVG 0.296529 MAX 0.312559 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38764.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38764.8 PRESSURE: 45512500 -648.373 -355.683 169.375 -355.683 -133.263 138.101 169.375 138.101 -207.968 GPRESSURE: 45512500 -652.935 -170.568 186.51 -276.774 -65.2578 202.706 -25.9931 -22.0418 -216.255 PRESSAVG: 45512500 28.1171 -35.6968 49.3683 -35.6968 7.4535 -76.004 49.3683 -76.004 14.3381 GPRESSAVG: 45512500 26.3885 -36.1501 49.664 -35.6051 5.44547 -76.7367 47.4386 -76.4538 14.3346 TIMING: 45512500 CPU: 38764, 0.00841186/step Wall: 38764, 0.00841186/step, 10.4856 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45512500 1919.4365 10489.9856 6877.5545 87.2993 -67893.5472 -578.5171 0.0000 0.0000 21995.5286 -27102.2598 310.8299 -49097.7884 -26929.7413 309.7390 -329.8681 -311.4827 311975.7072 16.6362 15.3895 PRESSURE: 45513000 -54.4751 327.814 -296.114 327.814 -200.234 -226.512 -296.114 -226.512 -540.387 GPRESSURE: 45513000 -48.4617 57.7947 -197.267 33.3028 -172.675 -297.057 -355.682 -315.933 -543.497 PRESSAVG: 45513000 51.8805 -5.13946 -65.0338 -5.13946 -67.6412 -25.0368 -65.0338 -25.0368 23.6639 GPRESSAVG: 45513000 51.4205 -1.81288 -64.3501 -5.65727 -69.4507 -25.8413 -65.6233 -23.568 26.2816 TIMING: 45513000 CPU: 38768.1, 0.00838199/step Wall: 38768.1, 0.00838199/step, 10.4472 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45513000 1890.1082 10465.7592 6860.2045 76.6400 -67678.8470 -671.3638 0.0000 0.0000 21845.0438 -27212.4551 308.7033 -49057.4989 -27037.1878 310.1618 -265.0322 -254.8779 312399.3104 2.6344 2.7505 PRESSURE: 45513500 -302.828 120.452 258.384 120.452 188.611 -95.8235 258.384 -95.8235 -349.493 GPRESSURE: 45513500 -139.514 45.0474 219.904 262.715 183.265 -51.2089 162.85 -204.962 -457.746 PRESSAVG: 45513500 82.0595 20.735 37.5798 20.735 -39.9906 -19.8125 37.5798 -19.8125 14.6698 GPRESSAVG: 45513500 83.2193 19.3288 37.3417 22.1643 -41.3872 -18.5219 40.6938 -19.2704 14.2093 TIMING: 45513500 CPU: 38772.3, 0.00838707/step Wall: 38772.3, 0.00838707/step, 10.4524 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45513500 1916.7262 10204.5083 6829.0574 82.0832 -67873.5158 -530.5148 0.0000 0.0000 21896.5387 -27475.1168 309.4310 -49371.6555 -27301.1220 309.3812 -154.5701 -137.9985 310749.3722 18.9129 18.6805 LDB: ============= START OF LOAD BALANCING ============== 38777.9 LDB: ============== END OF LOAD BALANCING =============== 38777.9 LDB: =============== DONE WITH MIGRATION ================ 38777.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38778.3 LDB: Largest compute 952 load 0.045546 is 15.3% of average load 0.297593 LDB: Average compute 0.010233 is 3.4% of average load 0.297593 LDB: TIME 38778.3 LOAD: AVG 0.297593 MAX 0.318995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38778.3 LOAD: AVG 0.297593 MAX 0.318995 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38778.3 LOAD: AVG 0.297593 MAX 0.313767 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38778.3 LDB: =============== DONE WITH MIGRATION ================ 38778.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45514000 3.8589 -209.834 -207.255 -209.834 381.031 104.62 -207.255 104.62 181.559 GPRESSURE: 45514000 38.3815 -33.1533 -225.664 -340.481 440.813 169.046 -181.833 150.235 175.362 PRESSAVG: 45514000 93.4742 41.1372 111.507 41.1372 -104.8 24.4052 111.507 24.4052 23.0689 GPRESSAVG: 45514000 93.6042 38.6721 111.212 39.9709 -103.918 24.4101 111.616 25.7888 22.2291 TIMING: 45514000 CPU: 38776.5, 0.00838981/step Wall: 38776.5, 0.00838981/step, 10.4546 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45514000 1867.0939 10353.6441 6770.6871 84.5780 -67805.3386 -573.4260 0.0000 0.0000 21900.9534 -27401.8082 309.4934 -49302.7616 -27224.2681 309.4803 188.8163 218.1855 310799.5548 3.9143 3.9718 PRESSURE: 45514500 -277.89 49.8733 16.334 49.8733 -99.1621 54.9657 16.334 54.9657 -69.7324 GPRESSURE: 45514500 -163.029 56.3944 -186.452 -3.99545 -79.6279 -59.8983 46.2312 -92.5767 -89.5657 PRESSAVG: 45514500 77.2798 -9.12619 -0.518122 -9.12619 -87.6844 -20.1931 -0.518122 -20.1931 16.5194 GPRESSAVG: 45514500 77.6492 -8.94444 -1.03426 -6.40562 -86.6997 -19.7854 -2.29305 -21.5938 15.6674 TIMING: 45514500 CPU: 38780.7, 0.00835442/step Wall: 38780.7, 0.00835442/step, 10.4094 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45514500 1863.6918 10268.7307 6820.4138 86.8734 -67832.4242 -583.0181 0.0000 0.0000 22128.8045 -27246.9281 312.7133 -49375.7326 -27070.6109 310.2387 -148.9283 -110.7408 310921.1520 2.0382 2.2056 WRITING COORDINATES TO DCD FILE AT STEP 45515000 WRITING COORDINATES TO RESTART FILE AT STEP 45515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45515000 -79.7114 -47.4691 408.364 -47.4691 117.116 159.817 408.364 159.817 144.013 GPRESSURE: 45515000 -203.267 323.832 352.63 -72.2436 223.757 366.178 340.133 -91.8895 273.091 PRESSAVG: 45515000 43.5153 36.7841 9.3186 36.7841 18.135 25.659 9.3186 25.659 -14.5575 GPRESSAVG: 45515000 43.8113 37.751 9.29806 34.5858 16.7232 24.8588 9.43684 26.004 -14.9374 TIMING: 45515000 CPU: 38784.9, 0.00836354/step Wall: 38784.9, 0.00836354/step, 10.4196 hours remaining, 3851.671875 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: 45515000 1855.1600 10308.9785 6864.9343 83.6186 -67810.7326 -609.8404 0.0000 0.0000 21857.5264 -27450.3552 308.8797 -49307.8816 -27278.0860 309.9375 60.4725 97.8603 311024.8483 15.6976 15.1990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45515000 PRESSURE: 45515500 -449.343 135.985 114.925 135.985 -364.32 106.17 114.925 106.17 66.205 GPRESSURE: 45515500 -314.175 27.4809 107.532 -33.6045 -396.971 254.189 -62.5788 221.887 73.6842 PRESSAVG: 45515500 86.1231 18.528 35.318 18.528 -16.28 86.124 35.318 86.124 4.82271 GPRESSAVG: 45515500 86.6144 20.7474 36.5499 17.5571 -15.5742 85.7194 36.2412 86.0305 2.81835 TIMING: 45515500 CPU: 38789.1, 0.0083844/step Wall: 38789.1, 0.0083844/step, 10.4444 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45515500 1836.8752 10385.6846 6825.9957 75.4113 -67873.4434 -633.8685 0.0000 0.0000 21859.3545 -27523.9904 308.9056 -49383.3450 -27351.4380 309.6309 -249.1525 -212.4871 310417.3199 24.8886 24.6195 LDB: ============= START OF LOAD BALANCING ============== 38791.3 LDB: ============== END OF LOAD BALANCING =============== 38791.3 LDB: =============== DONE WITH MIGRATION ================ 38791.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38791.7 LDB: Largest compute 952 load 0.042759 is 14.4% of average load 0.297698 LDB: Average compute 0.010233 is 3.4% of average load 0.297698 LDB: TIME 38791.7 LOAD: AVG 0.297698 MAX 0.318818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38791.7 LOAD: AVG 0.297698 MAX 0.318818 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38791.7 LOAD: AVG 0.297698 MAX 0.313863 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38791.7 LDB: =============== DONE WITH MIGRATION ================ 38791.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45516000 -65.8804 15.4958 -260.572 15.4958 -558.311 168.683 -260.572 168.683 -378.658 GPRESSURE: 45516000 -125.314 -10.1472 -98.396 -3.25413 -361.372 24.0259 -166.671 60.7016 -445.047 PRESSAVG: 45516000 9.51921 0.275173 -10.6099 0.275173 -21.8188 42.9236 -10.6099 42.9236 -30.1676 GPRESSAVG: 45516000 10.294 -0.309098 -12.4596 0.622561 -21.8397 42.7197 -12.1991 40.822 -28.8796 TIMING: 45516000 CPU: 38793.3, 0.00840188/step Wall: 38793.3, 0.00840188/step, 10.465 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45516000 1826.5926 10372.8452 6869.9671 94.0155 -68180.2024 -648.3494 0.0000 0.0000 21852.3746 -27812.7569 308.8069 -49665.1314 -27645.9663 308.0385 -334.2832 -310.5776 310033.3677 -14.1557 -13.4751 PRESSURE: 45516500 69.4889 330.892 447.614 330.892 420.947 -110.981 447.614 -110.981 176.659 GPRESSURE: 45516500 30.3755 93.0683 311.788 463.853 358.27 -148.916 491.108 -37.2668 355.148 PRESSAVG: 45516500 -2.45217 48.3824 -14.5024 48.3824 -6.49595 63.939 -14.5024 63.939 -10.2779 GPRESSAVG: 45516500 -2.01913 48.3366 -14.1497 48.3722 -6.43583 62.4127 -12.5695 62.673 -12.7611 TIMING: 45516500 CPU: 38797.5, 0.00839751/step Wall: 38797.5, 0.00839751/step, 10.4584 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45516500 1845.8915 10279.1591 6831.7532 81.0816 -67856.9363 -523.0695 0.0000 0.0000 21686.5062 -27655.6141 306.4630 -49342.1203 -27492.8314 307.0318 222.3651 247.9313 311166.4392 -6.4087 -7.0720 PRESSURE: 45517000 136.937 -41.51 -51.025 -41.51 499.414 258.925 -51.025 258.925 652.252 GPRESSURE: 45517000 217.246 24.4785 -50.2721 -13.9344 412.9 147.786 13.1158 264.707 688.798 PRESSAVG: 45517000 0.908948 -17.7563 44.0109 -17.7563 24.5662 58.7217 44.0109 58.7217 33.9543 GPRESSAVG: 45517000 1.29964 -16.3332 42.606 -18.1857 23.6845 59.6595 44.5769 59.1291 35.2138 TIMING: 45517000 CPU: 38801.7, 0.0083638/step Wall: 38801.7, 0.0083638/step, 10.4152 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45517000 1872.2811 10392.0774 6917.0330 94.5844 -68044.9975 -438.7010 0.0000 0.0000 21965.9964 -27241.7263 310.4126 -49207.7227 -27065.9146 309.4779 429.5346 439.6478 310411.7558 19.8098 20.0660 LDB: ============= START OF LOAD BALANCING ============== 38804.7 LDB: ============== END OF LOAD BALANCING =============== 38804.7 LDB: =============== DONE WITH MIGRATION ================ 38804.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38805.1 LDB: Largest compute 2936 load 0.041766 is 14.0% of average load 0.298467 LDB: Average compute 0.010244 is 3.4% of average load 0.298467 LDB: TIME 38805.1 LOAD: AVG 0.298467 MAX 0.31903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38805.1 LOAD: AVG 0.298467 MAX 0.31903 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38805.1 LOAD: AVG 0.298467 MAX 0.314226 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38805.1 LDB: =============== DONE WITH MIGRATION ================ 38805.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45517500 -371.011 38.9612 155.26 38.9612 -276.629 282.325 155.26 282.325 -371.814 GPRESSURE: 45517500 -357.252 104.752 260.544 82.8459 -333.577 408.919 214.078 168.496 -284.221 PRESSAVG: 45517500 -11.9833 -2.54364 -25.9405 -2.54364 38.2205 6.20101 -25.9405 6.20101 -41.4981 GPRESSAVG: 45517500 -12.0712 -1.15906 -24.9381 -2.8158 36.577 7.47623 -26.7092 7.03764 -42.3061 TIMING: 45517500 CPU: 38805.9, 0.00839403/step Wall: 38805.9, 0.00839403/step, 10.4517 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45517500 1889.6349 10342.1986 6927.9143 89.2324 -67870.0054 -628.9425 0.0000 0.0000 22023.5399 -27226.4278 311.2258 -49249.9678 -27056.0280 310.6854 -339.8180 -325.0169 311430.7352 -5.0870 -5.9335 PRESSURE: 45518000 93.8612 462.019 273.014 462.019 -363.914 -97.9047 273.014 -97.9047 -183.813 GPRESSURE: 45518000 39.2749 366.36 289.963 378.775 -149.123 -255.504 -5.98419 25.2342 -226.102 PRESSAVG: 45518000 40.5757 -23.3115 -20.2556 -23.3115 5.71805 76.3955 -20.2556 76.3955 21.3798 GPRESSAVG: 45518000 38.9219 -22.2363 -20.6564 -20.5156 6.07038 76.339 -20.9381 76.158 20.4885 TIMING: 45518000 CPU: 38810.1, 0.0084181/step Wall: 38810.1, 0.0084181/step, 10.4805 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45518000 1888.1848 10370.4171 6839.5943 77.3592 -67618.7178 -666.4156 0.0000 0.0000 21965.5940 -27143.9839 310.4069 -49109.5779 -26969.8603 310.6902 -151.2887 -111.9833 311520.9708 22.5579 21.8269 PRESSURE: 45518500 116.616 -164.245 278.489 -164.245 -177.024 0.521366 278.489 0.521366 137.215 GPRESSURE: 45518500 291.961 -321.668 262.261 -98.8482 -275.672 1.14062 96.0433 269.223 89.2655 PRESSAVG: 45518500 44.0147 -20.5345 26.7573 -20.5345 -42.7359 1.00076 26.7573 1.00076 -6.65828 GPRESSAVG: 45518500 43.2862 -21.5777 26.7876 -21.251 -41.9428 2.98383 26.3761 0.492586 -7.05033 TIMING: 45518500 CPU: 38814.3, 0.00836935/step Wall: 38814.3, 0.00836935/step, 10.4187 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45518500 1872.8154 10377.9720 6876.6102 83.1265 -67543.3312 -805.4364 0.0000 0.0000 22115.8699 -27022.3737 312.5305 -49138.2436 -26846.2782 311.3052 25.6024 35.1849 311268.8018 -1.7932 -1.9023 LDB: ============= START OF LOAD BALANCING ============== 38818.2 LDB: ============== END OF LOAD BALANCING =============== 38818.2 LDB: =============== DONE WITH MIGRATION ================ 38818.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38818.5 LDB: Largest compute 952 load 0.040022 is 13.4% of average load 0.298007 LDB: Average compute 0.010243 is 3.4% of average load 0.298007 LDB: TIME 38818.5 LOAD: AVG 0.298007 MAX 0.317572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38818.5 LOAD: AVG 0.298007 MAX 0.317572 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38818.5 LOAD: AVG 0.298007 MAX 0.31415 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38818.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38818.5 PRESSURE: 45519000 -183.431 -109.283 46.5301 -109.283 481.944 131.254 46.5301 131.254 -140.35 GPRESSURE: 45519000 -229.765 72.5512 40.6667 -56.3849 592.361 10.6574 11.2916 102.816 -106.543 PRESSAVG: 45519000 -17.8115 0.0947686 -1.59836 0.0947686 17.0586 11.8826 -1.59836 11.8826 -14.6194 GPRESSAVG: 45519000 -19.4536 -0.387003 -2.17733 3.36412 18.5249 9.83915 -1.57812 13.5843 -17.0478 TIMING: 45519000 CPU: 38818.5, 0.0084119/step Wall: 38818.5, 0.0084119/step, 10.4705 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45519000 1824.3641 10378.2346 6914.3874 78.0637 -67804.4146 -713.0169 0.0000 0.0000 21768.7589 -27553.6229 307.6253 -49322.3818 -27375.5455 310.4799 52.7211 85.3512 309562.7430 -5.1241 -5.9922 PRESSURE: 45519500 -186.726 518.236 -430.934 518.236 79.7314 -488.479 -430.934 -488.479 -48.6097 GPRESSURE: 45519500 -190.049 538.742 -368.212 507.553 27.4544 -382.481 -347.495 -487.71 49.4195 PRESSAVG: 45519500 33.2226 -10.0331 48.2241 -10.0331 -43.5583 -2.26556 48.2241 -2.26556 -6.9865 GPRESSAVG: 45519500 33.5314 -10.3799 48.705 -12.4616 -45.0313 -2.20237 47.3787 -3.56658 -5.7421 TIMING: 45519500 CPU: 38822.7, 0.00837842/step Wall: 38822.7, 0.00837842/step, 10.4276 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45519500 1906.1246 10228.6451 6835.9203 82.4604 -67797.1301 -522.2998 0.0000 0.0000 22015.3339 -27250.9456 311.1098 -49266.2795 -27078.1878 309.7596 -51.8681 -37.7249 311548.7322 -5.7741 -5.7473 PRESSURE: 45520000 204.089 0.213961 -149.584 0.213961 804.82 -99.0459 -149.584 -99.0459 -762.13 GPRESSURE: 45520000 202.341 108.72 -14.5112 -116.657 699.687 -157.02 -166.768 -53.5375 -647.867 PRESSAVG: 45520000 40.2338 57.0427 6.36123 57.0427 -26.4137 -43.3301 6.36123 -43.3301 -7.10245 GPRESSAVG: 45520000 39.498 56.8768 7.09907 57.8243 -27.3637 -43.4786 5.37624 -43.9445 -7.30116 TIMING: 45520000 CPU: 38826.8, 0.00839723/step Wall: 38826.8, 0.00839723/step, 10.4499 hours remaining, 3851.671875 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: 45520000 1880.7811 10428.2335 6843.4590 72.2820 -67478.7859 -746.3809 0.0000 0.0000 21836.0032 -27164.4079 308.5756 -49000.4111 -27000.8669 310.1172 82.2597 84.7206 310829.0847 2.2392 1.6111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45520000 WRITING COORDINATES TO DCD FILE AT STEP 45520000 WRITING COORDINATES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 38831.6 LDB: ============== END OF LOAD BALANCING =============== 38831.6 LDB: =============== DONE WITH MIGRATION ================ 38831.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38832 LDB: Largest compute 952 load 0.041494 is 13.9% of average load 0.297706 LDB: Average compute 0.010227 is 3.4% of average load 0.297706 LDB: TIME 38832 LOAD: AVG 0.297706 MAX 0.318572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38832 LOAD: AVG 0.297706 MAX 0.318572 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38832 LOAD: AVG 0.297706 MAX 0.313819 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38832 LDB: =============== DONE WITH MIGRATION ================ 38832 Info: useSync: 1 useProxySync: 0 PRESSURE: 45520500 254.422 -199.325 -178.512 -199.325 561.302 -56.0051 -178.512 -56.0051 -53.0951 GPRESSURE: 45520500 291.54 -183.679 -156.054 -132.161 357.081 -121.705 105.184 -67.9477 214.728 PRESSAVG: 45520500 17.9188 55.6381 15.9111 55.6381 4.70116 6.55416 15.9111 6.55416 17.4968 GPRESSAVG: 45520500 17.793 53.3911 13.3521 54.3261 7.554 6.60901 16.24 6.36084 18.7206 TIMING: 45520500 CPU: 38831.1, 0.00846529/step Wall: 38831.1, 0.00846528/step, 10.5334 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45520500 1850.8686 10300.7717 6861.9773 82.5933 -67881.0111 -542.5688 0.0000 0.0000 22035.2112 -27292.1578 311.3907 -49327.3690 -27122.5152 310.2006 254.2095 287.7829 309624.9565 13.3723 14.6892 PRESSURE: 45521000 -145.816 94.5049 -282.186 94.5049 345.987 -479.939 -282.186 -479.939 -596.879 GPRESSURE: 45521000 -239.159 188.673 -192.368 119.98 268.919 -376.81 -407.477 -495.403 -420.173 PRESSAVG: 45521000 10.6843 -13.4602 50.5825 -13.4602 23.6066 -51.1108 50.5825 -51.1108 -8.77275 GPRESSAVG: 45521000 11.1419 -12.3161 50.5466 -13.3501 23.6156 -48.7605 49.3971 -52.0226 -7.61995 TIMING: 45521000 CPU: 38835.3, 0.00844473/step Wall: 38835.3, 0.00844473/step, 10.5066 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45521000 1922.0266 10362.5467 6913.9338 86.9584 -67739.1680 -736.8712 0.0000 0.0000 21803.1502 -27387.4236 308.1113 -49190.5738 -27218.8782 309.8986 -132.2358 -130.1378 309873.6750 8.5060 9.0458 PRESSURE: 45521500 251.924 205.446 379.959 205.446 605.411 9.91626 379.959 9.91626 354.788 GPRESSURE: 45521500 264.045 64.0665 117.854 29.0267 641.234 -44.6737 455.984 -17.7393 288.266 PRESSAVG: 45521500 -23.5196 39.8885 9.19256 39.8885 -21.4878 3.98077 9.19256 3.98077 -6.14421 GPRESSAVG: 45521500 -24.351 39.9594 9.68157 37.5569 -19.7809 1.75568 11.351 4.22863 -7.52289 TIMING: 45521500 CPU: 38839.5, 0.00843147/step Wall: 38839.5, 0.00843147/step, 10.489 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45521500 1796.4374 10382.0375 6849.2480 79.8287 -67525.3859 -741.3705 0.0000 0.0000 22073.0043 -27086.2005 311.9248 -49159.2048 -26918.6210 309.1855 404.0407 397.8483 311686.3562 -17.0506 -17.2183 LDB: ============= START OF LOAD BALANCING ============== 38845.1 LDB: ============== END OF LOAD BALANCING =============== 38845.1 LDB: =============== DONE WITH MIGRATION ================ 38845.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38845.5 LDB: Largest compute 952 load 0.040647 is 13.7% of average load 0.297087 LDB: Average compute 0.010200 is 3.4% of average load 0.297087 LDB: TIME 38845.5 LOAD: AVG 0.297087 MAX 0.319841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38845.5 LOAD: AVG 0.297087 MAX 0.319841 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38845.5 LOAD: AVG 0.297087 MAX 0.313233 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38845.5 LDB: =============== DONE WITH MIGRATION ================ 38845.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45522000 -821.944 129.683 -163.695 129.683 -457.96 266.282 -163.695 266.282 19.6272 GPRESSURE: 45522000 -950.401 26.6153 -109.05 -18.1301 -315.43 129.075 -302.837 447.562 14.2835 PRESSAVG: 45522000 -122.778 -31.4721 -25.8296 -31.4721 48.7182 5.05442 -25.8296 5.05442 16.6365 GPRESSAVG: 45522000 -121.483 -31.8424 -26.8761 -28.9913 49.3824 5.07262 -25.6668 3.35862 16.351 TIMING: 45522000 CPU: 38843.7, 0.00843162/step Wall: 38843.7, 0.00843162/step, 10.488 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45522000 1863.5029 10532.2421 6881.4331 84.3237 -67564.7663 -738.5718 0.0000 0.0000 22077.9032 -26863.9330 311.9940 -48941.8362 -26684.9877 310.9788 -420.0923 -417.1824 312169.4508 -19.1410 -18.5833 PRESSURE: 45522500 -395.69 -153.931 -109.341 -153.931 -639.827 -323.075 -109.341 -323.075 -564.543 GPRESSURE: 45522500 -317.415 145.13 -110.942 -12.932 -729.765 -312.631 -132.124 -121.569 -489.684 PRESSAVG: 45522500 -9.62739 5.25299 -18.407 5.25299 -16.5801 -25.4169 -18.407 -25.4169 11.9259 GPRESSAVG: 45522500 -11.4767 5.61904 -19.0024 6.79259 -16.6756 -23.6913 -19.2467 -23.4711 13.3034 TIMING: 45522500 CPU: 38847.9, 0.00839701/step Wall: 38847.9, 0.00839701/step, 10.4438 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45522500 1864.2591 10446.6393 6889.3949 93.9058 -67356.6224 -754.5583 0.0000 0.0000 22136.2924 -26680.6892 312.8191 -48816.9816 -26506.7408 313.2773 -533.3534 -512.2883 311615.5749 -4.7605 -4.9496 PRESSURE: 45523000 279.409 -78.5032 -103.031 -78.5032 454.617 102.351 -103.031 102.351 88.8012 GPRESSURE: 45523000 322.415 104.66 -128.892 -140.101 445.156 148.566 -207.29 -120.64 58.7155 PRESSAVG: 45523000 22.9929 -30.1611 -13.1805 -30.1611 -33.6642 -35.9935 -13.1805 -35.9935 20.8473 GPRESSAVG: 45523000 25.5918 -30.1285 -15.2868 -30.1213 -34.6517 -34.5665 -11.5003 -38.6389 18.9165 TIMING: 45523000 CPU: 38852.1, 0.00839197/step Wall: 38852.1, 0.00839197/step, 10.4363 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45523000 1816.5740 10243.8456 6873.9232 76.9558 -67596.7815 -596.4124 0.0000 0.0000 22106.5839 -27075.3114 312.3993 -49181.8953 -26897.9115 311.3884 274.2759 275.4287 311154.7527 3.3920 3.2855 PRESSURE: 45523500 -652.083 -177.978 -27.5097 -177.978 302.178 -25.3901 -27.5097 -25.3901 23.3741 GPRESSURE: 45523500 -597.595 -271.781 -245.496 2.40683 257.89 -47.2399 -44.1169 -158.905 30.8426 PRESSAVG: 45523500 -24.497 -35.3215 -41.5337 -35.3215 34.7402 -16.4963 -41.5337 -16.4963 27.1225 GPRESSAVG: 45523500 -25.3471 -35.6848 -41.3689 -34.2734 33.1598 -16.4075 -41.9641 -17.4968 26.598 TIMING: 45523500 CPU: 38856.3, 0.00835926/step Wall: 38856.3, 0.00835926/step, 10.3945 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45523500 1842.2768 10329.9724 6877.4583 84.5583 -67808.8767 -429.1863 0.0000 0.0000 21884.0628 -27219.7344 309.2547 -49103.7971 -27041.4495 310.2647 -108.8437 -102.9541 310639.6729 12.4552 11.4702 LDB: ============= START OF LOAD BALANCING ============== 38858.5 LDB: ============== END OF LOAD BALANCING =============== 38858.5 LDB: =============== DONE WITH MIGRATION ================ 38858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38858.9 LDB: Largest compute 952 load 0.042365 is 14.2% of average load 0.297472 LDB: Average compute 0.010219 is 3.4% of average load 0.297472 LDB: TIME 38858.9 LOAD: AVG 0.297472 MAX 0.32382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38858.9 LOAD: AVG 0.297472 MAX 0.32382 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38858.9 LOAD: AVG 0.297472 MAX 0.313706 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38858.9 LDB: =============== DONE WITH MIGRATION ================ 38858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45524000 -197.004 -310.723 -143.466 -310.723 -69.4904 -330.438 -143.466 -330.438 155.069 GPRESSURE: 45524000 -18.9592 -88.9638 80.2072 -426.764 -171.674 -225.671 -10.002 -349.641 143.493 PRESSAVG: 45524000 -39.9005 -14.6145 -44.0328 -14.6145 61.6141 -31.3906 -44.0328 -31.3906 -12.9426 GPRESSAVG: 45524000 -40.8428 -13.456 -42.2497 -14.361 64.0367 -32.8717 -44.7573 -29.2952 -12.3236 TIMING: 45524000 CPU: 38860.5, 0.00838912/step Wall: 38860.5, 0.00838913/step, 10.4305 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45524000 1874.8462 10340.3280 6820.6703 84.6615 -67540.3329 -653.6873 0.0000 0.0000 22102.0442 -26971.4700 312.3351 -49073.5142 -26795.4259 310.9799 -37.1420 -15.7134 312223.3331 2.9237 3.6234 PRESSURE: 45524500 181.796 17.968 -219.653 17.968 241.31 -116.259 -219.653 -116.259 -234.808 GPRESSURE: 45524500 40.3265 166.26 -385.779 -130.039 307.231 -156.802 -84.658 -214.486 -136.153 PRESSAVG: 45524500 46.0297 16.2008 -11.8715 16.2008 5.19161 -20.1922 -11.8715 -20.1922 -48.4951 GPRESSAVG: 45524500 46.0826 14.7668 -11.9408 17.3303 5.76772 -20.7902 -12.6646 -19.505 -46.4782 TIMING: 45524500 CPU: 38864.7, 0.00836895/step Wall: 38864.7, 0.00836895/step, 10.4042 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45524500 1882.6894 10474.0643 6877.2057 81.0800 -67639.1157 -601.7865 0.0000 0.0000 22101.7082 -26824.1547 312.3304 -48925.8629 -26660.5408 312.7541 62.7660 70.4679 312344.9042 0.9087 1.7907 PRESSURE: 45525000 -786.212 -286.801 -8.63328 -286.801 -267.674 148.71 -8.63328 148.71 -262.007 GPRESSURE: 45525000 -626.903 -181.585 -64.1933 -278.176 -254.096 107.164 73.8895 182.402 -346.878 PRESSAVG: 45525000 34.9302 -18.2807 14.7517 -18.2807 -50.3951 33.7777 14.7517 33.7777 47.8228 GPRESSAVG: 45525000 35.268 -16.306 16.953 -18.9002 -49.5836 34.4145 17.806 31.4566 49.0895 TIMING: 45525000 CPU: 38868.9, 0.00839508/step Wall: 38868.9, 0.00839508/step, 10.4356 hours remaining, 3851.671875 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: 45525000 1851.0227 10412.5635 6837.7566 86.1578 -67362.8847 -953.7610 0.0000 0.0000 22014.7329 -27114.4120 311.1013 -49129.1450 -26942.2941 312.1550 -438.6307 -409.2923 310801.8976 10.7860 11.5913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45525000 WRITING COORDINATES TO DCD FILE AT STEP 45525000 WRITING COORDINATES TO RESTART FILE AT STEP 45525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45525000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 38872 LDB: ============== END OF LOAD BALANCING =============== 38872 LDB: =============== DONE WITH MIGRATION ================ 38872 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38872.3 LDB: Largest compute 2936 load 0.041039 is 13.8% of average load 0.298192 LDB: Average compute 0.010239 is 3.4% of average load 0.298192 LDB: TIME 38872.3 LOAD: AVG 0.298192 MAX 0.32033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38872.3 LOAD: AVG 0.298192 MAX 0.32033 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38872.3 LOAD: AVG 0.298192 MAX 0.312949 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38872.3 LDB: =============== DONE WITH MIGRATION ================ 38872.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45525500 453.291 -12.0993 -329.404 -12.0993 646.643 -202.841 -329.404 -202.841 336.972 GPRESSURE: 45525500 396.306 -132.683 -404.568 -37.9907 746.747 -57.1443 -172.722 -80.6646 313.552 PRESSAVG: 45525500 -19.3838 22.4883 14.9626 22.4883 3.24435 18.3811 14.9626 18.3811 -18.3756 GPRESSAVG: 45525500 -18.5025 22.8449 15.0429 24.2417 4.1346 18.4999 15.4939 17.4906 -18.3831 TIMING: 45525500 CPU: 38873.1, 0.00841915/step Wall: 38873.1, 0.00841915/step, 10.4643 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45525500 1835.6197 10391.0956 6859.5988 76.4248 -67884.6918 -395.5244 0.0000 0.0000 21970.0519 -27147.4253 310.4699 -49117.4773 -26977.0680 310.7756 478.9684 485.5351 310160.6500 -11.5050 -10.9170 PRESSURE: 45526000 -391.012 263.777 124.212 263.777 -523.653 188.878 124.212 188.878 -43.6609 GPRESSURE: 45526000 -425.754 316.319 -38.1732 47.3529 -431.784 394.369 77.6122 200.574 -172.43 PRESSAVG: 45526000 -16.0323 10.0625 -22.3089 10.0625 -36.3435 -25.071 -22.3089 -25.071 13.8848 GPRESSAVG: 45526000 -13.7536 12.3795 -24.9686 8.19502 -37.1332 -24.1008 -23.1997 -25.0485 15.5725 TIMING: 45526000 CPU: 38877.3, 0.00842862/step Wall: 38877.3, 0.00842862/step, 10.4749 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45526000 1914.4824 10289.7382 6831.5140 93.1746 -67843.8132 -521.5056 0.0000 0.0000 21871.5774 -27364.8323 309.0783 -49236.4096 -27191.1849 310.4196 -319.4420 -343.3228 310866.9212 -12.8303 -11.7714 PRESSURE: 45526500 457.244 112.785 -440.834 112.785 -219.673 -23.8911 -440.834 -23.8911 533.33 GPRESSURE: 45526500 586.658 237.099 -399.416 240.156 -211.755 -46.4821 -393.435 -32.654 446.953 PRESSAVG: 45526500 72.263 4.37588 48.0432 4.37588 -58.0141 7.39624 48.0432 7.39624 22.5189 GPRESSAVG: 45526500 72.1005 2.75176 49.2148 6.58091 -57.6853 6.32758 47.0533 6.58307 22.373 TIMING: 45526500 CPU: 38881.5, 0.00842474/step Wall: 38881.5, 0.00842474/step, 10.4689 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45526500 1899.7578 10424.2457 6832.1900 89.6282 -67905.4655 -368.5269 0.0000 0.0000 21915.4957 -27112.6750 309.6989 -49028.1707 -26946.8885 311.0335 256.9672 273.9522 310862.6844 12.2559 12.2627 LDB: ============= START OF LOAD BALANCING ============== 38885.4 LDB: ============== END OF LOAD BALANCING =============== 38885.4 LDB: =============== DONE WITH MIGRATION ================ 38885.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38885.8 LDB: Largest compute 952 load 0.039987 is 13.5% of average load 0.295727 LDB: Average compute 0.010184 is 3.4% of average load 0.295727 LDB: TIME 38885.8 LOAD: AVG 0.295727 MAX 0.319972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38885.8 LOAD: AVG 0.295727 MAX 0.319972 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38885.8 LOAD: AVG 0.295727 MAX 0.311831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38885.8 LDB: =============== DONE WITH MIGRATION ================ 38885.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45527000 -80.4723 188.861 20.72 188.861 -132.985 249.271 20.72 249.271 312.903 GPRESSURE: 45527000 84.9168 198.802 95.0701 156.397 -177.692 219.877 112.425 376.881 299.332 PRESSAVG: 45527000 56.2153 3.92624 20.3367 3.92624 -66.6894 68.4677 20.3367 68.4677 5.84957 GPRESSAVG: 45527000 54.9221 3.49094 20.7829 1.72677 -65.5602 69.245 20.2853 66.6583 6.43707 TIMING: 45527000 CPU: 38885.7, 0.0084031/step Wall: 38885.7, 0.0084031/step, 10.4409 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45527000 1913.2101 10349.4255 6833.6764 93.6283 -67811.3520 -549.4367 0.0000 0.0000 21995.3117 -27175.5368 310.8269 -49170.8484 -27005.3374 311.5633 33.1488 68.8522 311554.4201 -1.5415 -1.4003 PRESSURE: 45527500 -478.932 -226.052 524.729 -226.052 -408.066 33.429 524.729 33.429 -590.253 GPRESSURE: 45527500 -697.205 -351.548 564.003 -216.573 -396.889 96.0825 299.521 -43.0171 -433.177 PRESSAVG: 45527500 -14.9452 -5.10082 29.1173 -5.10082 25.9556 12.9897 29.1173 12.9897 -7.01332 GPRESSAVG: 45527500 -14.9876 -3.66944 29.1898 -4.8023 25.6994 11.9493 29.9886 13.7112 -5.57544 TIMING: 45527500 CPU: 38889.9, 0.00843021/step Wall: 38889.9, 0.00843021/step, 10.4734 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45527500 1858.1026 10457.6228 6802.7882 82.0466 -67689.2467 -731.1936 0.0000 0.0000 22005.7292 -27214.1509 310.9741 -49219.8801 -27034.2063 310.3894 -492.4167 -509.0902 311379.2752 1.3323 1.7121 PRESSURE: 45528000 296.844 190.017 -23.5519 190.017 349.541 110.511 -23.5519 110.511 -269.891 GPRESSURE: 45528000 331.624 121.931 57.8841 -64.1209 449.727 177.671 -205.473 23.5463 -360.668 PRESSAVG: 45528000 7.10279 -22.3691 31.9618 -22.3691 -8.16506 87.2499 31.9618 87.2499 24.0322 GPRESSAVG: 45528000 7.18784 -21.2008 32.7007 -23.709 -2.43909 87.6182 32.381 87.6532 23.5158 TIMING: 45528000 CPU: 38894.1, 0.00837532/step Wall: 38894.1, 0.00837532/step, 10.404 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45528000 1842.7006 10300.3586 6780.2434 86.4736 -67793.7437 -508.1855 0.0000 0.0000 22010.7790 -27281.3740 311.0454 -49292.1530 -27100.9842 311.0448 125.4983 140.2276 311092.2247 7.6566 9.4215 LDB: ============= START OF LOAD BALANCING ============== 38898.9 LDB: ============== END OF LOAD BALANCING =============== 38898.9 LDB: =============== DONE WITH MIGRATION ================ 38898.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38899.2 LDB: Largest compute 754 load 0.040337 is 13.5% of average load 0.297806 LDB: Average compute 0.010239 is 3.4% of average load 0.297806 LDB: TIME 38899.2 LOAD: AVG 0.297806 MAX 0.320709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38899.2 LOAD: AVG 0.297806 MAX 0.320709 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38899.2 LOAD: AVG 0.297806 MAX 0.314034 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38899.2 LDB: =============== DONE WITH MIGRATION ================ 38899.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45528500 -129.592 38.5974 -146.641 38.5974 167.327 -375.06 -146.641 -375.06 -331.765 GPRESSURE: 45528500 53.3853 90.4935 -222.737 89.6309 95.6888 -421.438 7.28665 -322.762 -380.549 PRESSAVG: 45528500 -6.33647 -26.0953 21.8987 -26.0953 42.8643 -15.4884 21.8987 -15.4884 1.60056 GPRESSAVG: 45528500 -5.40136 -24.7146 20.7865 -27.7631 43.4182 -16.1369 24.2427 -15.1737 1.09277 TIMING: 45528500 CPU: 38898.3, 0.00835979/step Wall: 38898.3, 0.00835979/step, 10.3836 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45528500 1906.3999 10403.2307 6769.3023 89.3465 -67999.0958 -612.6252 0.0000 0.0000 21892.5919 -27550.8499 309.3753 -49443.4417 -27376.6158 310.2853 -98.0100 -77.1582 310494.0220 12.7095 13.0365 PRESSURE: 45529000 124.125 249.42 34.6861 249.42 241.963 219.911 34.6861 219.911 -199.971 GPRESSURE: 45529000 238.082 253.948 -192.42 270.822 295.233 370.977 25.1804 114.272 -258.314 PRESSAVG: 45529000 4.14419 -19.3093 24.5374 -19.3093 29.5698 -17.576 24.5374 -17.576 -9.82808 GPRESSAVG: 45529000 3.80975 -17.6147 25.4353 -18.1198 30.1169 -17.2159 24.5319 -19.3336 -9.29869 TIMING: 45529000 CPU: 38902.5, 0.00838801/step Wall: 38902.5, 0.00838801/step, 10.4174 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45529000 1851.5714 10331.5455 6860.4991 86.6466 -67862.2812 -618.6127 0.0000 0.0000 21711.0014 -27639.6299 306.8091 -49350.6313 -27465.4618 309.3280 55.3721 91.6669 309752.9688 7.9620 8.2093 PRESSURE: 45529500 224.068 105.557 260.404 105.557 -545.075 101.024 260.404 101.024 -391.972 GPRESSURE: 45529500 25.8331 27.2972 194.139 150.812 -359.053 103.281 151.458 81.8464 -300.906 PRESSAVG: 45529500 -25.6558 -14.7687 44.8959 -14.7687 20.9282 -37.8502 44.8959 -37.8502 20.2184 GPRESSAVG: 45529500 -27.1529 -16.2033 43.0727 -16.2567 21.4677 -37.4138 45.3893 -38.4873 20.8681 TIMING: 45529500 CPU: 38906.7, 0.00841425/step Wall: 38906.7, 0.00841424/step, 10.4489 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45529500 1931.7870 10282.6631 6796.2791 78.4263 -67826.6217 -654.8423 0.0000 0.0000 21963.1826 -27429.1260 310.3728 -49392.3086 -27250.9363 309.4722 -237.6595 -211.3753 310675.2752 5.1636 5.0610 LDB: ============= START OF LOAD BALANCING ============== 38912.3 LDB: ============== END OF LOAD BALANCING =============== 38912.3 LDB: =============== DONE WITH MIGRATION ================ 38912.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38912.6 LDB: Largest compute 952 load 0.039758 is 13.3% of average load 0.299447 LDB: Average compute 0.010263 is 3.4% of average load 0.299447 LDB: TIME 38912.6 LOAD: AVG 0.299447 MAX 0.324951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38912.6 LOAD: AVG 0.299447 MAX 0.324951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38912.6 LOAD: AVG 0.299447 MAX 0.315398 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38912.6 LDB: =============== DONE WITH MIGRATION ================ 38912.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45530000 WRITING COORDINATES TO RESTART FILE AT STEP 45530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45530000 182.075 -379.744 -268.857 -379.744 -336.55 195.645 -268.857 195.645 5.20414 GPRESSURE: 45530000 285.527 -412.125 -238.635 -325.247 -313.307 151.08 84.8648 99.57 -58.6009 PRESSAVG: 45530000 -47.327 9.81319 37.4937 9.81319 15.9696 49.7104 37.4937 49.7104 -23.7053 GPRESSAVG: 45530000 -46.3275 8.97118 38.9057 10.9099 15.3152 48.5636 38.149 51.6271 -25.8319 TIMING: 45530000 CPU: 38910.9, 0.00840709/step Wall: 38910.9, 0.0084071/step, 10.4388 hours remaining, 3851.671875 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: 45530000 1917.7696 10436.8003 6767.2718 93.2048 -67777.8514 -713.0887 0.0000 0.0000 21922.8100 -27353.0835 309.8023 -49275.8935 -27185.2651 310.4557 -49.7569 -28.7938 310454.4834 -18.3542 -18.9481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45530000 PRESSURE: 45530500 723.463 -111.839 -195.701 -111.839 -24.7995 337.165 -195.701 337.165 360.432 GPRESSURE: 45530500 623.567 -248.958 -160.939 -17.5863 -14.2958 380.871 -325.913 492.967 389.66 PRESSAVG: 45530500 -33.2577 56.7105 2.48725 56.7105 68.0625 27.3598 2.48725 27.3598 -25.9672 GPRESSAVG: 45530500 -32.2956 56.0503 3.19347 58.4125 66.9313 27.2868 0.319335 26.185 -25.4284 TIMING: 45530500 CPU: 38915.1, 0.008407/step Wall: 38915.1, 0.00840699/step, 10.4375 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45530500 1855.8856 10423.9802 6863.5462 96.6404 -67764.2342 -650.0790 0.0000 0.0000 21812.5684 -27361.6922 308.2444 -49174.2606 -27199.5269 310.4399 353.0318 332.9770 310632.0416 2.9459 3.0691 PRESSURE: 45531000 -187.492 112.569 -341.468 112.569 -562.698 164.575 -341.468 164.575 35.3284 GPRESSURE: 45531000 -140.875 80.5646 -154.713 48.8934 -328.42 76.5756 -518.991 303.201 -167.703 PRESSAVG: 45531000 13.4511 -8.03529 75.3389 -8.03529 15.4998 4.9696 75.3389 4.9696 25.6203 GPRESSAVG: 45531000 13.1655 -9.64871 76.331 -7.95581 15.8165 3.1813 74.3146 5.27882 25.3744 TIMING: 45531000 CPU: 38919.3, 0.00836461/step Wall: 38919.3, 0.00836461/step, 10.3837 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45531000 1879.3033 10254.8859 6825.4411 85.5126 -67857.8564 -630.5408 0.0000 0.0000 22111.1000 -27332.1543 312.4631 -49443.2543 -27161.8866 311.0022 -238.2872 -212.3324 309651.3821 18.1904 18.1188 PRESSURE: 45531500 132.585 80.825 -137.646 80.825 273.133 -235.063 -137.646 -235.063 265.262 GPRESSURE: 45531500 126.591 192.177 -136.638 101.599 218.52 -158.492 -119.394 -436.165 339.928 PRESSAVG: 45531500 13.4434 -11.5784 -48.5457 -11.5784 -12.3143 -27.9901 -48.5457 -27.9901 0.358966 GPRESSAVG: 45531500 13.9659 -13.1272 -48.1281 -12.6494 -11.6589 -26.7599 -47.5561 -28.0469 -0.725233 TIMING: 45531500 CPU: 38923.5, 0.00835816/step Wall: 38923.5, 0.00835816/step, 10.3746 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45531500 1881.4606 10187.6033 6781.1734 70.9245 -68129.5710 -466.7010 0.0000 0.0000 21822.4776 -27852.6326 308.3845 -49675.1103 -27678.9235 309.3741 223.6603 228.3461 310006.0529 0.4960 0.5273 LDB: ============= START OF LOAD BALANCING ============== 38925.7 LDB: ============== END OF LOAD BALANCING =============== 38925.7 LDB: =============== DONE WITH MIGRATION ================ 38925.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38926 LDB: Largest compute 2950 load 0.039984 is 13.3% of average load 0.299630 LDB: Average compute 0.010261 is 3.4% of average load 0.299630 LDB: TIME 38926.1 LOAD: AVG 0.29963 MAX 0.324525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38926.1 LOAD: AVG 0.29963 MAX 0.324525 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38926.1 LOAD: AVG 0.29963 MAX 0.315804 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38926.1 LDB: =============== DONE WITH MIGRATION ================ 38926.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45532000 285.884 217.283 266.95 217.283 15.4407 -101.066 266.95 -101.066 328.229 GPRESSURE: 45532000 332.989 191 231.551 88.5132 -9.69026 -21.125 305.376 -65.3049 347.518 PRESSAVG: 45532000 -26.0766 -13.091 5.073 -13.091 49.7075 32.4233 5.073 32.4233 -21.7761 GPRESSAVG: 45532000 -23.9009 -13.5762 3.88717 -13.1636 49.3876 32.8132 5.82938 33.4319 -23.0704 TIMING: 45532000 CPU: 38927.7, 0.00839692/step Wall: 38927.7, 0.00839692/step, 10.4215 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45532000 1765.0070 10180.5386 6845.6235 87.1304 -68196.2455 -413.2995 0.0000 0.0000 21859.2283 -27872.0172 308.9038 -49731.2455 -27694.0327 307.4070 209.8515 223.6058 309842.6766 0.6183 0.8054 PRESSURE: 45532500 200.001 215.156 261.998 215.156 -241.521 -88.1005 261.998 -88.1005 244.917 GPRESSURE: 45532500 198.442 311.22 222.326 48.4157 -58.3286 82.3827 240.23 -204.937 130.148 PRESSAVG: 45532500 -22.0116 -19.9719 -26.7618 -19.9719 14.5768 3.77444 -26.7618 3.77444 17.923 GPRESSAVG: 45532500 -22.8591 -19.3046 -26.0708 -18.9104 15.6673 3.70654 -26.2377 1.95733 17.7605 TIMING: 45532500 CPU: 38931.9, 0.0084176/step Wall: 38931.9, 0.0084176/step, 10.446 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45532500 1863.6837 10335.6248 6789.8076 88.4212 -67971.8996 -512.4423 0.0000 0.0000 21762.1569 -27644.6479 307.5320 -49406.8047 -27482.8383 306.9564 67.7991 90.0870 310412.0563 3.4961 3.5229 PRESSURE: 45533000 257.879 167.261 -45.4185 167.261 421.524 -245.165 -45.4185 -245.165 12.6693 GPRESSURE: 45533000 262.24 194.112 43.1883 160.902 503.179 -258.232 -187.145 -145.6 -19.7488 PRESSAVG: 45533000 0.859689 -11.6574 30.898 -11.6574 10.3653 -46.2371 30.898 -46.2371 -13.5139 GPRESSAVG: 45533000 -0.0627864 -13.9729 30.347 -11.7462 10.3274 -46.6784 29.0635 -46.3887 -12.9778 TIMING: 45533000 CPU: 38936.1, 0.00848875/step Wall: 38936.1, 0.00848875/step, 10.5331 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45533000 1913.3055 10404.3543 6880.5333 84.3209 -67960.7684 -708.7795 0.0000 0.0000 21896.0497 -27490.9841 309.4241 -49387.0339 -27321.0709 308.8458 230.6909 248.5570 308237.0504 -0.7630 -0.9044 LDB: ============= START OF LOAD BALANCING ============== 38939.2 LDB: ============== END OF LOAD BALANCING =============== 38939.2 LDB: =============== DONE WITH MIGRATION ================ 38939.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38939.6 LDB: Largest compute 952 load 0.041420 is 13.9% of average load 0.297652 LDB: Average compute 0.010246 is 3.4% of average load 0.297652 LDB: TIME 38939.6 LOAD: AVG 0.297652 MAX 0.319538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38939.6 LOAD: AVG 0.297652 MAX 0.319538 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38939.6 LOAD: AVG 0.297652 MAX 0.313823 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38939.6 LDB: =============== DONE WITH MIGRATION ================ 38939.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45533500 41.0157 161.429 405.1 161.429 -278.575 -6.83803 405.1 -6.83803 577.842 GPRESSURE: 45533500 -16.6459 176.403 148.736 242.846 -147.255 -169.87 139.787 42.8463 532.202 PRESSAVG: 45533500 -75.6811 11.1665 -9.80288 11.1665 89.3275 -5.14567 -9.80288 -5.14567 10.5284 GPRESSAVG: 45533500 -78.3076 11.999 -9.57652 10.1961 88.0881 -4.70547 -7.92982 -5.83098 9.20049 TIMING: 45533500 CPU: 38940.3, 0.00842601/step Wall: 38940.3, 0.00842601/step, 10.4541 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45533500 1847.3500 10432.6209 6876.5504 75.4291 -68109.6304 -535.7708 0.0000 0.0000 21832.0320 -27581.4188 308.5195 -49413.4508 -27411.1068 310.3486 113.4276 122.7670 310201.4342 8.0583 6.3270 PRESSURE: 45534000 187.329 -175.894 -74.7986 -175.894 398.759 346.773 -74.7986 346.773 114.62 GPRESSURE: 45534000 159.06 -147.336 -101.361 -126.414 402.671 306.038 -351.727 315.277 145.561 PRESSAVG: 45534000 -114.772 -19.5759 7.7176 -19.5759 128.535 12.7848 7.7176 12.7848 -6.97166 GPRESSAVG: 45534000 -115.962 -18.5422 7.69862 -21.9434 128.226 10.6977 8.06169 12.6927 -6.8456 TIMING: 45534000 CPU: 38944.5, 0.00838315/step Wall: 38944.5, 0.00838315/step, 10.3998 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45534000 1766.5409 10454.8830 6863.0396 85.0717 -67657.5530 -747.4608 0.0000 0.0000 21976.2052 -27259.2733 310.5569 -49235.4786 -27082.3608 310.1926 233.5696 235.7638 310331.5389 2.2638 1.8062 PRESSURE: 45534500 70.3094 -17.6958 -132.498 -17.6958 545.427 30.3817 -132.498 30.3817 780.545 GPRESSURE: 45534500 436.633 34.3821 -167.909 -5.45342 478.774 145.449 -282.77 145.767 602.358 PRESSAVG: 45534500 26.2237 -4.51165 21.7863 -4.51165 -57.0851 0.692483 21.7863 0.692483 17.8398 GPRESSAVG: 45534500 24.4142 -2.78233 20.0347 -4.33562 -58.3535 2.13907 21.5894 0.638681 17.4675 TIMING: 45534500 CPU: 38948.8, 0.00844012/step Wall: 38948.8, 0.00844012/step, 10.4693 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45534500 1843.4209 10370.4469 6866.1146 93.3250 -68017.9225 -494.3962 0.0000 0.0000 21914.0898 -27424.9215 309.6791 -49339.0113 -27253.0398 310.2653 465.4272 505.9216 309417.2277 -4.3405 -5.4906 LDB: ============= START OF LOAD BALANCING ============== 38952.7 LDB: ============== END OF LOAD BALANCING =============== 38952.7 LDB: =============== DONE WITH MIGRATION ================ 38952.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38953 LDB: Largest compute 144 load 0.040680 is 13.6% of average load 0.298287 LDB: Average compute 0.010265 is 3.4% of average load 0.298287 LDB: TIME 38953 LOAD: AVG 0.298287 MAX 0.333149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38953 LOAD: AVG 0.298287 MAX 0.333149 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38953 LOAD: AVG 0.298287 MAX 0.314514 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38953 LDB: =============== DONE WITH MIGRATION ================ 38953 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45535000 WRITING COORDINATES TO RESTART FILE AT STEP 45535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45535000 878.26 203.715 288.722 203.715 388.547 -423.806 288.722 -423.806 325.11 GPRESSURE: 45535000 848.935 229.254 264.54 36.0584 512.115 -540.37 103.261 -348.182 339.311 PRESSAVG: 45535000 -51.2548 -30.6806 -89.9421 -30.6806 85.88 30.1401 -89.9421 30.1401 3.19993 GPRESSAVG: 45535000 -51.3942 -30.2141 -88.6609 -31.9242 86.0763 29.5911 -91.7951 27.9488 4.33416 TIMING: 45535000 CPU: 38953, 0.00847797/step Wall: 38953, 0.00847797/step, 10.515 hours remaining, 3851.671875 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: 45535000 1812.6531 10346.4067 6855.6969 81.0581 -68124.0717 -367.1580 0.0000 0.0000 21738.5124 -27656.9025 307.1979 -49395.4150 -27491.1511 309.0047 530.6390 566.7868 310060.8892 12.6084 13.0054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45535000 PRESSURE: 45535500 -451.691 159.282 -421.064 159.282 -609.04 -173.088 -421.064 -173.088 -176.421 GPRESSURE: 45535500 -410.211 134.471 -343.097 227.687 -535.835 -238.952 -399.12 -147.775 -264.12 PRESSAVG: 45535500 -6.63193 14.5337 -85.5397 14.5337 14.5656 -17.4552 -85.5397 -17.4552 7.50998 GPRESSAVG: 45535500 -5.66315 13.6531 -86.0071 16.0572 13.3639 -17.6657 -82.3254 -16.576 8.11232 TIMING: 45535500 CPU: 38957.2, 0.00840859/step Wall: 38957.2, 0.00840859/step, 10.4278 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45535500 1945.3091 10371.1580 6863.1705 85.7418 -68125.3635 -473.0592 0.0000 0.0000 21925.6186 -27407.4247 309.8420 -49333.0433 -27228.4071 308.9735 -412.3838 -403.3885 310955.7963 5.1479 5.2710 PRESSURE: 45536000 29.0871 264.254 -79.0164 264.254 511.946 64.1449 -79.0164 64.1449 -138.534 GPRESSURE: 45536000 15.6968 429.236 -247.919 250.351 438.087 128.994 -191.373 105.958 -33.4822 PRESSAVG: 45536000 57.2714 23.8772 -51.9851 23.8772 -50.9089 -11.5912 -51.9851 -11.5912 -9.42045 GPRESSAVG: 45536000 55.3588 23.7905 -53.4301 24.3312 -48.9918 -10.8103 -51.1732 -10.3991 -10.5679 TIMING: 45536000 CPU: 38961.4, 0.00838927/step Wall: 38961.4, 0.00838927/step, 10.4027 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45536000 1897.4747 10427.4083 6789.4289 83.6827 -67912.7028 -522.6117 0.0000 0.0000 22052.5416 -27184.7781 311.6356 -49237.3197 -27013.2074 311.1881 134.1662 140.1004 310919.2238 -1.0193 -1.4003 LDB: ============= START OF LOAD BALANCING ============== 38966.2 LDB: ============== END OF LOAD BALANCING =============== 38966.2 LDB: =============== DONE WITH MIGRATION ================ 38966.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38966.5 LDB: Largest compute 2950 load 0.041363 is 13.9% of average load 0.297158 LDB: Average compute 0.010217 is 3.4% of average load 0.297158 LDB: TIME 38966.5 LOAD: AVG 0.297158 MAX 0.324282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38966.5 LOAD: AVG 0.297158 MAX 0.324282 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38966.5 LOAD: AVG 0.297158 MAX 0.311925 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38966.5 LDB: =============== DONE WITH MIGRATION ================ 38966.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45536500 -224.534 165.23 99.018 165.23 -271.375 133.263 99.018 133.263 682.118 GPRESSURE: 45536500 -209.4 333.576 193.266 177.295 -280.49 143.968 55.0325 135.149 696.896 PRESSAVG: 45536500 56.2284 -3.81473 -9.04358 -3.81473 -59.4858 -92.1187 -9.04358 -92.1187 -18.2041 GPRESSAVG: 45536500 56.4765 -4.96653 -8.74321 -2.88954 -58.2052 -90.3991 -8.41776 -91.6778 -18.6053 TIMING: 45536500 CPU: 38965.6, 0.00847565/step Wall: 38965.6, 0.00847565/step, 10.5086 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45536500 1871.6098 10243.3529 6877.0512 79.8624 -67614.3866 -735.6892 0.0000 0.0000 21949.7387 -27328.4607 310.1828 -49278.1993 -27159.8939 310.7884 62.0694 69.0020 311238.9324 -7.1538 -6.7780 PRESSURE: 45537000 -554.682 35.3342 -82.5036 35.3342 -755.444 173.781 -82.5036 173.781 -272.57 GPRESSURE: 45537000 -393.873 -73.9688 -69.2919 59.5577 -780.665 170.049 13.2698 213.108 -365.055 PRESSAVG: 45537000 -6.11139 -42.2612 -13.3969 -42.2612 39.7996 -21.4431 -13.3969 -21.4431 14.6664 GPRESSAVG: 45537000 -8.3528 -40.4151 -9.82654 -43.4903 40.0187 -21.7147 -12.4539 -20.9044 13.3514 TIMING: 45537000 CPU: 38969.8, 0.00839391/step Wall: 38969.8, 0.00839391/step, 10.4061 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45537000 1887.2889 10297.2188 6802.3355 75.6247 -67896.0135 -672.3053 0.0000 0.0000 21729.3432 -27776.5077 307.0683 -49505.8509 -27599.9758 308.8352 -527.5653 -513.1975 311071.9318 16.1182 15.0058 PRESSURE: 45537500 59.4075 209.368 -171.719 209.368 -633.147 -391.381 -171.719 -391.381 -512.542 GPRESSURE: 45537500 75.2255 98.2172 -145.876 -34.4167 -575.485 -406.714 -161.924 -322.442 -473.094 PRESSAVG: 45537500 26.9658 -33.8538 -15.931 -33.8538 25.1887 -30.0829 -15.9309 -30.0829 8.89699 GPRESSAVG: 45537500 24.6547 -35.124 -17.1178 -34.9276 24.8438 -29.3722 -13.4384 -31.3279 8.62697 TIMING: 45537500 CPU: 38974, 0.00840392/step Wall: 38974, 0.00840392/step, 10.4174 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45537500 1829.0241 10300.2421 6840.2763 83.5405 -67773.7494 -783.7340 0.0000 0.0000 21871.3700 -27633.0303 309.0754 -49504.4004 -27465.2979 307.6262 -362.0940 -324.4512 310303.9983 20.3505 19.3752 LDB: ============= START OF LOAD BALANCING ============== 38979.6 LDB: ============== END OF LOAD BALANCING =============== 38979.6 LDB: =============== DONE WITH MIGRATION ================ 38979.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38980 LDB: Largest compute 140 load 0.040426 is 13.6% of average load 0.298202 LDB: Average compute 0.010260 is 3.4% of average load 0.298202 LDB: TIME 38980 LOAD: AVG 0.298202 MAX 0.316028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38980 LOAD: AVG 0.298202 MAX 0.316028 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38980 LOAD: AVG 0.298202 MAX 0.314551 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38980 LDB: =============== DONE WITH MIGRATION ================ 38980 Info: useSync: 1 useProxySync: 0 PRESSURE: 45538000 337.684 -78.8365 -158.144 -78.8365 933.886 175.621 -158.144 175.621 -45.5688 GPRESSURE: 45538000 483.414 47.0074 -209.361 22.26 950.821 106.89 -393.897 147.937 -213.44 PRESSAVG: 45538000 -46.2222 -14.225 -77.4418 -14.225 33.7387 -69.7031 -77.4418 -69.7031 -9.53932 GPRESSAVG: 45538000 -46.7235 -13.0552 -77.6066 -16.5704 35.2277 -70.0246 -76.7195 -70.7531 -10.0874 TIMING: 45538000 CPU: 38978.2, 0.00842171/step Wall: 38978.2, 0.00842171/step, 10.4382 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45538000 1844.2184 10423.2625 6859.7271 80.0534 -67934.9525 -489.9242 0.0000 0.0000 22019.2129 -27198.4024 311.1646 -49217.6153 -27021.0369 309.4103 408.6670 406.9318 310004.9533 -7.3410 -7.1944 PRESSURE: 45538500 125.083 -32.4097 334.448 -32.4097 -270.602 -36.7595 334.448 -36.7595 150.557 GPRESSURE: 45538500 231.433 -21.6726 166.174 -13.8214 -305.349 -86.4545 321.467 -8.49414 142.676 PRESSAVG: 45538500 -24.4751 65.263 -63.8521 65.263 5.35743 -0.657096 -63.8521 -0.657096 -32.4488 GPRESSAVG: 45538500 -23.4472 62.6615 -65.308 63.096 4.66207 -0.657255 -64.1597 1.93239 -32.6399 TIMING: 45538500 CPU: 38982.5, 0.00842708/step Wall: 38982.5, 0.00842708/step, 10.4437 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45538500 1868.8125 10304.4418 6893.1771 71.9355 -67956.9497 -592.1770 0.0000 0.0000 21837.8252 -27572.9345 308.6013 -49410.7597 -27396.3751 310.1698 1.6792 22.9200 309788.6586 -17.1888 -17.1417 PRESSURE: 45539000 137.941 406.454 -99.3822 406.454 -719.014 466.961 -99.3822 466.961 -749.366 GPRESSURE: 45539000 167.278 257.17 -92.8172 353.886 -726.122 480.926 -234.267 445.86 -783.16 PRESSAVG: 45539000 -58.1281 12.1478 3.62764 12.1478 21.7915 32.0417 3.62764 32.0417 3.437 GPRESSAVG: 45539000 -57.3235 12.835 4.03921 12.3562 20.7876 31.991 3.93722 30.4719 2.58019 TIMING: 45539000 CPU: 38986.7, 0.00842388/step Wall: 38986.7, 0.00842388/step, 10.4386 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45539000 1860.8076 10244.3565 6854.2094 81.6255 -67568.0968 -776.8209 0.0000 0.0000 22012.3288 -27291.5899 311.0673 -49303.9187 -27110.4449 309.5212 -443.4795 -447.3347 311509.4161 -10.9666 -11.3186 PRESSURE: 45539500 -372.321 -133.555 87.0484 -133.555 -733.252 -483.133 87.0484 -483.133 -459.045 GPRESSURE: 45539500 -436.954 -157.469 135.464 -214.343 -755.893 -421.201 -113.799 -487.957 -303.38 PRESSAVG: 45539500 17.863 41.9122 -42.7792 41.9122 -0.515514 37.299 -42.7792 37.299 -14.7347 GPRESSAVG: 45539500 17.5251 40.7164 -44.0675 42.5718 -1.28472 37.3863 -45.3238 38.5126 -14.1272 TIMING: 45539500 CPU: 38990.9, 0.00841588/step Wall: 38990.9, 0.00841588/step, 10.4275 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45539500 1901.0866 10346.8507 6865.1392 86.7306 -67396.4547 -949.3359 0.0000 0.0000 21878.5993 -27267.3842 309.1775 -49145.9835 -27099.3030 309.7318 -521.5394 -498.7425 310741.0635 0.8709 0.7044 LDB: ============= START OF LOAD BALANCING ============== 38993.1 LDB: ============== END OF LOAD BALANCING =============== 38993.1 LDB: =============== DONE WITH MIGRATION ================ 38993.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38993.4 LDB: Largest compute 952 load 0.039387 is 13.2% of average load 0.297352 LDB: Average compute 0.010247 is 3.4% of average load 0.297352 LDB: TIME 38993.4 LOAD: AVG 0.297352 MAX 0.320351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 38993.4 LOAD: AVG 0.297352 MAX 0.320351 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 38993.5 LOAD: AVG 0.297352 MAX 0.313338 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 38993.5 LDB: =============== DONE WITH MIGRATION ================ 38993.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45540000 WRITING COORDINATES TO RESTART FILE AT STEP 45540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45540000 101.336 -286.906 319.006 -286.906 -231.664 -244.955 319.006 -244.955 278.179 GPRESSURE: 45540000 262.965 -402.047 216.215 -253.991 -283.703 -211.96 492.035 -225.758 236.828 PRESSAVG: 45540000 46.8588 2.44574 -21.4252 2.44574 -40.5882 -20.8793 -21.4252 -20.8793 16.095 GPRESSAVG: 45540000 48.4023 4.73431 -20.8871 0.705026 -42.8944 -19.79 -24.2137 -22.0533 15.3808 TIMING: 45540000 CPU: 38995.1, 0.00844869/step Wall: 38995.1, 0.00844869/step, 10.467 hours remaining, 3851.671875 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: 45540000 1873.7524 10428.9306 6846.1529 79.3156 -67759.3569 -667.4623 0.0000 0.0000 22117.5402 -27081.1277 312.5541 -49198.6678 -26911.1901 310.3009 49.2835 72.0299 311658.1084 7.4552 6.9629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45540000 PRESSURE: 45540500 -547.095 78.952 -308.322 78.952 -441.777 11.7591 -308.322 11.7591 -675.331 GPRESSURE: 45540500 -557.897 -88.6674 -152.247 220.181 -291.074 107.868 -271.085 -221.59 -711.801 PRESSAVG: 45540500 37.1052 50.8545 4.01759 50.8545 -2.61773 31.2176 4.01759 31.2176 3.46981 GPRESSAVG: 45540500 37.3585 47.8568 4.9018 49.7548 -0.808106 29.7581 4.88752 30.4203 3.237 TIMING: 45540500 CPU: 38999.3, 0.00837813/step Wall: 38999.3, 0.00837813/step, 10.3784 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45540500 1875.6120 10480.3976 6895.9550 85.3472 -67547.6396 -614.1387 0.0000 0.0000 21935.1312 -26889.3354 309.9764 -48824.4665 -26714.1507 311.1299 -554.7344 -520.2574 312569.8193 12.6524 13.2625 PRESSURE: 45541000 -495.555 70.2909 -45.455 70.2909 -606.338 231.582 -45.455 231.582 74.7573 GPRESSURE: 45541000 -606.171 -96.0091 -33.1922 101.742 -525.112 154.317 -72.6759 68.9548 168.836 PRESSAVG: 45541000 37.4373 75.812 -5.172 75.812 -54.7681 17.4707 -5.172 17.4707 3.05537 GPRESSAVG: 45541000 37.6852 74.9521 -4.14237 75.5491 -55.1903 16.3907 -4.78208 15.402 2.73882 TIMING: 45541000 CPU: 39003.5, 0.00837927/step Wall: 39003.5, 0.00837927/step, 10.3787 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45541000 1875.1064 10366.5592 6812.2719 80.3144 -67647.8728 -654.0972 0.0000 0.0000 22059.0072 -27108.7108 311.7270 -49167.7180 -26936.2132 311.4523 -342.3784 -320.8157 311732.4544 -4.7585 -4.9221 LDB: ============= START OF LOAD BALANCING ============== 39006.5 LDB: ============== END OF LOAD BALANCING =============== 39006.5 LDB: =============== DONE WITH MIGRATION ================ 39006.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39006.9 LDB: Largest compute 952 load 0.040965 is 13.8% of average load 0.297415 LDB: Average compute 0.010209 is 3.4% of average load 0.297415 LDB: TIME 39006.9 LOAD: AVG 0.297415 MAX 0.324634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39006.9 LOAD: AVG 0.297415 MAX 0.324634 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39006.9 LOAD: AVG 0.297415 MAX 0.313694 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39006.9 LDB: =============== DONE WITH MIGRATION ================ 39006.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45541500 229.816 -392.127 399.613 -392.127 -136.718 92.497 399.613 92.497 201.409 GPRESSURE: 45541500 57.0308 -530.028 343.302 -334.555 -17.5969 97.3753 102.218 196.178 297.708 PRESSAVG: 45541500 21.3919 42.9782 -89.635 42.9782 -38.7616 -1.27749 -89.635 -1.27749 7.62109 GPRESSAVG: 45541500 21.0098 43.8171 -89.3012 42.9251 -38.5379 0.889848 -90.6432 -0.612568 8.67521 TIMING: 45541500 CPU: 39007.7, 0.00843276/step Wall: 39007.7, 0.00843276/step, 10.4437 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45541500 1863.7640 10382.9134 6907.8510 94.0887 -67878.0323 -552.3102 0.0000 0.0000 22036.1200 -27145.6054 311.4035 -49181.7254 -26970.3746 311.4651 98.1692 112.3806 310763.8566 -3.2495 -2.9510 PRESSURE: 45542000 -389.008 -213.986 -185.191 -213.986 -221.672 -72.6169 -185.191 -72.6169 494.238 GPRESSURE: 45542000 -389.289 -145.207 -351.876 -144.952 -74.232 -142.65 -267.395 -69.2058 351.128 PRESSAVG: 45542000 -14.705 -5.37559 -42.5217 -5.37559 -15.7329 -25.2236 -42.5217 -25.2236 11.1125 GPRESSAVG: 45542000 -13.3466 -2.63385 -43.2682 -5.66063 -17.464 -26.4837 -41.7715 -27.4914 11.6835 TIMING: 45542000 CPU: 39011.9, 0.00841343/step Wall: 39011.9, 0.00841343/step, 10.4186 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45542000 1887.3359 10422.3121 6833.5627 89.1644 -67793.2353 -618.9871 0.0000 0.0000 22020.8091 -27159.0383 311.1872 -49179.8475 -26979.2616 310.5490 -38.8141 -37.4646 310627.3384 -6.4418 -6.3757 PRESSURE: 45542500 -183.575 177.659 100.662 177.659 -366.224 -369.514 100.662 -369.514 659.025 GPRESSURE: 45542500 -44.1347 187.684 187.838 338.395 -417.286 -377.418 23.4367 -67.2112 642.289 PRESSAVG: 45542500 -29.0144 16.2341 -27.9893 16.2341 0.399505 4.70591 -27.9893 4.70591 -21.5992 GPRESSAVG: 45542500 -30.8714 16.26 -27.3611 15.9518 2.0578 5.56364 -28.7836 5.81853 -22.3098 TIMING: 45542500 CPU: 39016.1, 0.00843222/step Wall: 39016.1, 0.00843222/step, 10.4407 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45542500 1829.6271 10336.4608 6890.1132 72.4358 -67844.8992 -587.4377 0.0000 0.0000 21871.9908 -27431.7092 309.0841 -49303.7001 -27272.0044 310.0219 36.4088 60.2895 312229.9007 -16.7380 -17.0411 LDB: ============= START OF LOAD BALANCING ============== 39020 LDB: ============== END OF LOAD BALANCING =============== 39020 LDB: =============== DONE WITH MIGRATION ================ 39020 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39020.4 LDB: Largest compute 952 load 0.042357 is 14.3% of average load 0.297064 LDB: Average compute 0.010210 is 3.4% of average load 0.297064 LDB: TIME 39020.4 LOAD: AVG 0.297064 MAX 0.318754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39020.4 LOAD: AVG 0.297064 MAX 0.318754 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39020.4 LOAD: AVG 0.297064 MAX 0.313146 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39020.4 LDB: =============== DONE WITH MIGRATION ================ 39020.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45543000 -220.219 154.639 -258.921 154.639 -23.5595 -169.264 -258.921 -169.264 -40.458 GPRESSURE: 45543000 23.8344 16.5945 -344.437 184.867 -88.3942 -192.843 -387.613 -70.8767 -107.309 PRESSAVG: 45543000 44.9732 11.2189 -55.1369 11.2189 38.4001 -6.48859 -55.1369 -6.48859 -3.63267 GPRESSAVG: 45543000 45.0508 12.1171 -54.2847 11.6624 38.0274 -3.85982 -55.0237 -6.62221 -4.10543 TIMING: 45543000 CPU: 39020.3, 0.00838064/step Wall: 39020.3, 0.00838064/step, 10.3757 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45543000 1894.8100 10372.6691 6886.8408 93.6702 -67840.2422 -518.8408 0.0000 0.0000 22004.0012 -27107.0917 310.9497 -49111.0930 -26934.7643 309.8463 -94.7454 -57.2896 311128.6243 26.5802 26.3242 PRESSURE: 45543500 -198.084 573.221 -176.479 573.221 -37.4627 -236.497 -176.479 -236.497 -661.305 GPRESSURE: 45543500 -97.8474 463.766 -91.4227 592.358 55.0802 -227.734 -357.235 -257.31 -697.583 PRESSAVG: 45543500 -21.278 42.7495 -106.621 42.7495 -2.22815 3.35605 -106.621 3.35605 10.9214 GPRESSAVG: 45543500 -20.7799 43.5492 -107.746 41.1959 -2.85301 3.5517 -105.433 2.81272 10.8154 TIMING: 45543500 CPU: 39024.5, 0.0083359/step Wall: 39024.5, 0.0083359/step, 10.3191 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45543500 1867.7301 10395.6495 6830.6065 84.0646 -67735.9966 -637.0579 0.0000 0.0000 22008.3051 -27186.6988 311.0105 -49195.0039 -27017.8448 310.5555 -298.9506 -246.7835 311589.7893 -4.1949 -4.2725 PRESSURE: 45544000 221.075 -393.404 -192.571 -393.404 -434.963 15.0356 -192.571 15.0356 460.595 GPRESSURE: 45544000 167.863 -191.909 -268.878 -283.228 -156.342 156.501 -235.652 138.687 306.728 PRESSAVG: 45544000 65.8326 58.2484 -76.5202 58.2484 -14.9851 -19.9125 -76.5202 -19.9125 8.31789 GPRESSAVG: 45544000 65.5963 55.4015 -76.5922 61.317 -16.468 -19.2139 -76.8906 -17.0813 7.86637 TIMING: 45544000 CPU: 39028.7, 0.00835966/step Wall: 39028.7, 0.00835966/step, 10.3474 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45544000 1848.9400 10218.1348 6834.1817 75.1052 -67869.4102 -427.4839 0.0000 0.0000 21753.2428 -27567.2897 307.4061 -49320.5325 -27390.9779 309.7990 82.2356 106.0830 312131.7505 19.7218 18.9982 LDB: ============= START OF LOAD BALANCING ============== 39033.4 LDB: ============== END OF LOAD BALANCING =============== 39033.4 LDB: =============== DONE WITH MIGRATION ================ 39033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39033.7 LDB: Largest compute 952 load 0.043934 is 14.8% of average load 0.297137 LDB: Average compute 0.010206 is 3.4% of average load 0.297137 LDB: TIME 39033.7 LOAD: AVG 0.297137 MAX 0.321032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39033.7 LOAD: AVG 0.297137 MAX 0.321032 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39033.7 LOAD: AVG 0.297137 MAX 0.313304 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39033.7 LDB: =============== DONE WITH MIGRATION ================ 39033.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45544500 63.0973 101.828 -100.145 101.828 -236.152 95.2304 -100.145 95.2304 -222.425 GPRESSURE: 45544500 -104.305 8.83477 -250.791 9.70271 -23.5205 174.412 226.632 265.412 -223.059 PRESSAVG: 45544500 29.2621 20.8962 -56.9486 20.8962 -23.4795 -10.6606 -56.9486 -10.6606 4.97148 GPRESSAVG: 45544500 27.8762 20.4646 -54.8026 20.3216 -22.0581 -10.155 -57.0873 -13.5487 5.263 TIMING: 45544500 CPU: 39032.8, 0.00838269/step Wall: 39032.8, 0.00838269/step, 10.3747 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45544500 1900.7109 10246.6868 6818.4469 83.2319 -68018.3442 -539.6290 0.0000 0.0000 22049.5121 -27459.3845 311.5928 -49508.8966 -27286.9945 308.5820 -131.8267 -116.9614 310747.1554 3.5847 3.6937 WRITING COORDINATES TO DCD FILE AT STEP 45545000 WRITING COORDINATES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45545000 522.037 108.615 -65.2288 108.615 21.158 138.448 -65.2288 138.448 -527.558 GPRESSURE: 45545000 399.315 11.1384 33.6564 185.131 -211.296 202.482 100.966 -49.6347 -224.969 PRESSAVG: 45545000 77.9355 1.46884 -35.3054 1.46884 -22.3543 -47.3205 -35.3054 -47.3205 1.70055 GPRESSAVG: 45545000 76.7123 0.17241 -35.2189 2.17192 -21.6078 -47.7364 -38.7698 -43.4552 1.56318 TIMING: 45545000 CPU: 39037.1, 0.00848674/step Wall: 39037.1, 0.00848674/step, 10.5023 hours remaining, 3851.671875 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: 45545000 1880.7642 10473.6647 6879.4715 91.4263 -67840.4804 -608.1917 0.0000 0.0000 21828.5403 -27294.8051 308.4701 -49123.3454 -27120.9733 310.0467 5.2125 -12.3168 311223.9163 19.0939 18.8892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45545000 PRESSURE: 45545500 508.459 -29.3239 -141.47 -29.3239 -551.706 -111.703 -141.47 -111.703 291.512 GPRESSURE: 45545500 280.756 -35.6946 -151.075 -137.458 -265.799 97.2918 -176.108 43.3654 316.297 PRESSAVG: 45545500 17.7141 19.9526 -51.5705 19.9526 8.75641 -27.1569 -51.5705 -27.1569 -16.6101 GPRESSAVG: 45545500 18.7287 20.1173 -52.6599 19.8619 7.69018 -28.1716 -50.2597 -29.4564 -16.2908 TIMING: 45545500 CPU: 39041.3, 0.00842607/step Wall: 39041.3, 0.00842607/step, 10.4261 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45545500 1864.0689 10426.8010 6868.1200 66.1817 -67990.3907 -483.0845 0.0000 0.0000 22008.0998 -27240.2037 311.0076 -49248.3035 -27070.8709 311.4113 82.7547 110.4179 311356.8508 3.2868 3.3760 LDB: ============= START OF LOAD BALANCING ============== 39046.9 LDB: ============== END OF LOAD BALANCING =============== 39046.9 LDB: =============== DONE WITH MIGRATION ================ 39046.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39047.2 LDB: Largest compute 952 load 0.040548 is 13.6% of average load 0.297348 LDB: Average compute 0.010205 is 3.4% of average load 0.297348 LDB: TIME 39047.2 LOAD: AVG 0.297348 MAX 0.322388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39047.2 LOAD: AVG 0.297348 MAX 0.322388 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39047.2 LOAD: AVG 0.297348 MAX 0.313613 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39047.2 LDB: =============== DONE WITH MIGRATION ================ 39047.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45546000 -391.73 -161.251 -233.382 -161.251 -352.722 15.5472 -233.382 15.5472 -624.689 GPRESSURE: 45546000 -240.989 -136.103 -40.376 -230.202 -461.211 130.355 -199.387 132.324 -585.273 PRESSAVG: 45546000 19.5994 19.5338 -35.3009 19.5338 -3.32416 -59.0885 -35.3009 -59.0885 23.8309 GPRESSAVG: 45546000 19.1804 21.5651 -36.076 18.59 -4.56992 -58.317 -35.2705 -61.2039 23.2318 TIMING: 45546000 CPU: 39045.5, 0.00840809/step Wall: 39045.5, 0.00840809/step, 10.4027 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45546000 1880.1035 10318.5125 6829.9764 85.8430 -67676.8879 -736.7852 0.0000 0.0000 22031.0502 -27268.1876 311.3319 -49299.2378 -27090.4357 309.7470 -456.3804 -429.1575 312364.7572 13.3687 12.6141 PRESSURE: 45546500 -203.897 37.6952 105.958 37.6952 -367.228 126.589 105.958 126.589 -283.035 GPRESSURE: 45546500 -92.1686 -63.4987 3.64567 218.998 -149.811 202.705 280.825 158.452 -521.62 PRESSAVG: 45546500 38.8692 -19.0072 -22.1965 -19.0072 -2.09111 -35.2972 -22.1965 -35.2972 10.1935 GPRESSAVG: 45546500 37.6916 -20.7917 -21.7361 -18.4536 -0.480976 -36.1406 -21.7297 -33.9295 12.1292 TIMING: 45546500 CPU: 39049.7, 0.00837622/step Wall: 39049.7, 0.00837622/step, 10.3621 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45546500 1962.5458 10259.1230 6878.3067 94.2361 -67890.6261 -575.7553 0.0000 0.0000 22011.2954 -27260.8742 311.0527 -49272.1696 -27082.9426 310.3368 -284.7201 -254.5330 309949.4118 15.6572 16.4466 PRESSURE: 45547000 -203.772 30.7208 -97.4115 30.7208 -342.757 -187.909 -97.4115 -187.909 697.95 GPRESSURE: 45547000 -124.785 -105.512 -173.946 125.075 -236.595 -70.152 -79.8464 -431.196 589.623 PRESSAVG: 45547000 44.8646 39.2336 34.6004 39.2336 -39.7923 -50.5245 34.6004 -50.5245 -8.82257 GPRESSAVG: 45547000 44.9707 37.8713 35.5864 36.965 -39.7587 -50.5492 35.5961 -49.868 -8.67406 TIMING: 45547000 CPU: 39053.9, 0.00845562/step Wall: 39053.9, 0.00845562/step, 10.4591 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45547000 1895.9771 10280.7844 6821.9978 88.5172 -67917.5054 -365.7904 0.0000 0.0000 21999.7908 -27196.2287 310.8902 -49196.0195 -27021.3735 310.0613 50.4736 76.0809 311226.4432 -1.2501 -1.1540 PRESSURE: 45547500 187.471 160.914 -202.063 160.914 -266.002 143.115 -202.063 143.115 -336.06 GPRESSURE: 45547500 194.185 187.087 -295.989 248.756 -82.7384 148.512 -78.6173 253.833 -425.555 PRESSAVG: 45547500 22.7967 -9.29599 -50.6777 -9.29599 9.50147 -12.045 -50.6777 -12.045 -7.92344 GPRESSAVG: 45547500 24.4394 -7.74797 -50.2024 -8.68773 9.69279 -12.5343 -50.3022 -12.2388 -10.8333 TIMING: 45547500 CPU: 39058.2, 0.0084751/step Wall: 39058.2, 0.0084751/step, 10.4821 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45547500 1884.5894 10247.6532 6832.9942 86.7263 -67950.1979 -425.0405 0.0000 0.0000 21879.7232 -27443.5520 309.1934 -49323.2752 -27278.5146 308.3658 -138.1969 -104.7028 310837.6115 8.1249 7.7663 LDB: ============= START OF LOAD BALANCING ============== 39060.4 LDB: ============== END OF LOAD BALANCING =============== 39060.4 LDB: =============== DONE WITH MIGRATION ================ 39060.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39060.7 LDB: Largest compute 952 load 0.042600 is 14.3% of average load 0.297881 LDB: Average compute 0.010198 is 3.4% of average load 0.297881 LDB: TIME 39060.7 LOAD: AVG 0.297881 MAX 0.326175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39060.7 LOAD: AVG 0.297881 MAX 0.326175 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39060.8 LOAD: AVG 0.297881 MAX 0.31386 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39060.8 LDB: =============== DONE WITH MIGRATION ================ 39060.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45548000 -243.933 -92.0515 -265.767 -92.0515 246.578 -140.587 -265.767 -140.587 963.299 GPRESSURE: 45548000 -214.954 99.1695 -207.051 -107.501 291.451 -71.9837 -141.86 63.9289 1029.05 PRESSAVG: 45548000 37.3674 -18.7236 22.5444 -18.7236 -55.9096 13.5574 22.5444 13.5574 13.7351 GPRESSAVG: 45548000 36.092 -18.5269 20.7164 -17.6376 -56.2408 12.8194 23.5245 14.5622 14.3219 TIMING: 45548000 CPU: 39062.4, 0.00841746/step Wall: 39062.4, 0.00841746/step, 10.4096 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45548000 1873.1861 10372.5994 6839.8674 85.4132 -67957.0497 -394.3126 0.0000 0.0000 21939.7427 -27240.5534 310.0416 -49180.2961 -27077.7957 309.8770 321.9817 368.5167 310792.7573 -1.6024 -1.9423 PRESSURE: 45548500 163.524 -166.38 -382.628 -166.38 297.056 228.554 -382.628 228.554 -389.589 GPRESSURE: 45548500 92.2744 23.9706 -197.399 -58.6457 342.795 320.921 -323.031 41.2461 -267.335 PRESSAVG: 45548500 1.02257 -8.73117 -11.6359 -8.73117 -45.0795 9.48427 -11.6359 9.48427 13.603 GPRESSAVG: 45548500 2.05339 -10.025 -12.642 -10.4353 -44.5314 8.46038 -10.9939 8.59074 15.0526 TIMING: 45548500 CPU: 39066.5, 0.00835317/step Wall: 39066.5, 0.00835317/step, 10.3289 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45548500 1858.5440 10452.4486 6785.1451 93.2415 -67897.8313 -523.0503 0.0000 0.0000 21886.3615 -27345.1409 309.2872 -49231.5024 -27174.5733 310.1054 23.6635 55.9113 310515.2662 -10.1513 -9.1418 PRESSURE: 45549000 92.8281 146.843 -88.888 146.843 154.633 24.2525 -88.888 24.2525 289.211 GPRESSURE: 45549000 155.49 115.978 -224.873 131.895 -5.51739 52.7907 -2.02646 -12.7318 419.637 PRESSAVG: 45549000 54.4852 50.3932 -39.0371 50.3932 -69.6228 69.796 -39.0371 69.796 12.5776 GPRESSAVG: 45549000 54.6729 51.3403 -38.7792 50.7037 -71.2683 68.3601 -39.0218 71.2236 12.4608 TIMING: 45549000 CPU: 39070.7, 0.0083517/step Wall: 39070.7, 0.00835169/step, 10.3259 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45549000 1879.8250 10376.4917 6833.3062 86.6526 -67943.8812 -612.7044 0.0000 0.0000 22046.9679 -27333.3421 311.5568 -49380.3100 -27172.8976 309.6297 178.8907 189.8701 311065.5212 -0.8534 -1.3782 LDB: ============= START OF LOAD BALANCING ============== 39073.8 LDB: ============== END OF LOAD BALANCING =============== 39073.8 LDB: =============== DONE WITH MIGRATION ================ 39073.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39074.1 LDB: Largest compute 2950 load 0.039750 is 13.4% of average load 0.297466 LDB: Average compute 0.010228 is 3.4% of average load 0.297466 LDB: TIME 39074.1 LOAD: AVG 0.297466 MAX 0.320706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39074.1 LOAD: AVG 0.297466 MAX 0.320706 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39074.1 LOAD: AVG 0.297466 MAX 0.3131 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39074.1 LDB: =============== DONE WITH MIGRATION ================ 39074.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45549500 156.256 263.922 -185.527 263.922 220.287 -7.62149 -185.527 -7.62149 193.966 GPRESSURE: 45549500 232.278 232.403 -252.327 323.578 290.337 94.5061 -94.2909 19.7383 175.789 PRESSAVG: 45549500 23.8581 39.3816 25.5804 39.3816 -6.68489 70.1157 25.5804 70.1157 -8.14252 GPRESSAVG: 45549500 24.0846 39.7357 23.9346 37.5325 -6.60694 70.2448 26.1232 67.7996 -7.15229 TIMING: 45549500 CPU: 39074.9, 0.00836204/step Wall: 39074.9, 0.00836204/step, 10.3376 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45549500 1849.2528 10276.4268 6771.9153 70.6225 -68082.9804 -473.3326 0.0000 0.0000 21988.4197 -27599.6759 310.7295 -49588.0956 -27421.5409 308.9065 190.1698 232.8014 309537.0447 3.0102 3.4418 WRITING COORDINATES TO DCD FILE AT STEP 45550000 WRITING COORDINATES TO RESTART FILE AT STEP 45550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45550000 -349.299 197.814 137.688 197.814 -481.463 130.847 137.688 130.847 750.422 GPRESSURE: 45550000 -420.768 33.7059 195.009 239.579 -303.965 32.2156 93.0682 45.4943 676.865 PRESSAVG: 45550000 69.5699 -7.56616 -74.149 -7.56616 -78.9706 60.141 -74.149 60.141 1.08698 GPRESSAVG: 45550000 71.0277 -8.19725 -76.7469 -7.39543 -78.0538 60.567 -74.682 59.2527 1.51371 TIMING: 45550000 CPU: 39079.1, 0.00840727/step Wall: 39079.1, 0.00840727/step, 10.3923 hours remaining, 3851.671875 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: 45550000 1893.2555 10228.4220 6867.3225 78.2501 -68004.0012 -403.6767 0.0000 0.0000 21922.7932 -27417.6346 309.8021 -49340.4278 -27242.0538 308.9937 -26.7803 -15.9560 310407.3952 -2.7713 -1.8375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45550000 PRESSURE: 45550500 -103.389 227.657 -236.01 227.657 -72.4522 37.6631 -236.01 37.6631 338.541 GPRESSURE: 45550500 -204.508 184.722 -277.183 281.925 -21.3036 108.469 -156.828 134.084 441.067 PRESSAVG: 45550500 94.143 65.3836 -0.00560096 65.3836 -96.0004 39.506 -0.00560093 39.506 19.9892 GPRESSAVG: 45550500 94.072 64.8057 -0.593411 67.1377 -95.5936 40.4549 2.17198 38.9224 19.6718 TIMING: 45550500 CPU: 39083.3, 0.00836392/step Wall: 39083.3, 0.00836392/step, 10.3376 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45550500 1894.6768 10192.1535 6819.4905 82.4520 -67574.8948 -493.6647 0.0000 0.0000 21932.5716 -27147.2151 309.9402 -49079.7868 -26963.8150 308.5358 54.2336 71.7520 310501.6046 6.0439 6.0500 LDB: ============= START OF LOAD BALANCING ============== 39087.2 LDB: ============== END OF LOAD BALANCING =============== 39087.2 LDB: =============== DONE WITH MIGRATION ================ 39087.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39087.5 LDB: Largest compute 2954 load 0.040377 is 13.6% of average load 0.297119 LDB: Average compute 0.010217 is 3.4% of average load 0.297119 LDB: TIME 39087.5 LOAD: AVG 0.297119 MAX 0.323951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39087.5 LOAD: AVG 0.297119 MAX 0.323951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39087.5 LOAD: AVG 0.297119 MAX 0.313278 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39087.5 LDB: =============== DONE WITH MIGRATION ================ 39087.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45551000 -408.394 -162.29 -360.909 -162.29 68.9134 117.36 -360.909 117.36 -731.446 GPRESSURE: 45551000 -378.124 -189.882 -481.837 -69.2443 -31.356 -20.9932 -296.261 -16.303 -593.661 PRESSAVG: 45551000 76.2303 6.52088 27.4146 6.52088 -100.484 44.6139 27.4146 44.6139 -11.8789 GPRESSAVG: 45551000 76.1125 7.79734 28.671 4.16042 -101.78 44.7393 27.6982 44.6138 -11.7568 TIMING: 45551000 CPU: 39087.5, 0.00837834/step Wall: 39087.5, 0.00837834/step, 10.3542 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45551000 1884.2118 10352.6470 6873.8921 91.4518 -67648.4389 -791.8073 0.0000 0.0000 22078.6555 -27159.3878 312.0046 -49238.0433 -26991.6897 310.9615 -356.9756 -334.3803 310527.9611 -12.0442 -12.4748 PRESSURE: 45551500 47.6499 280.265 -148.52 280.265 -23.784 166.291 -148.52 166.291 104.622 GPRESSURE: 45551500 70.3714 254.69 -65.7028 264.317 64.3294 51.7758 -70.646 148.578 119.206 PRESSAVG: 45551500 63.7198 18.1264 22.4932 18.1264 -106.67 37.2589 22.4932 37.2589 10.8611 GPRESSAVG: 45551500 64.8654 19.4008 24.3659 19.6978 -103.772 37.4639 24.2953 37.4264 11.5571 TIMING: 45551500 CPU: 39091.6, 0.00834545/step Wall: 39091.6, 0.00834545/step, 10.3124 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45551500 1872.5802 10456.0779 6798.0322 74.7991 -67919.8236 -532.6755 0.0000 0.0000 22182.2552 -27068.7546 313.4686 -49251.0098 -26898.2592 311.6683 42.8294 84.6357 310824.6697 -10.6962 -9.1164 PRESSURE: 45552000 11.4299 181.937 95.4378 181.937 -372.035 212.183 95.4378 212.183 210.753 GPRESSURE: 45552000 -128.248 216.559 59.9353 268.543 -182.135 213.703 -26.3092 -9.96544 209.247 PRESSAVG: 45552000 55.7482 73.2235 40.0335 73.2235 -29.1234 7.21274 40.0335 7.21274 -26.2185 GPRESSAVG: 45552000 54.937 73.4879 39.1401 72.7728 -27.8728 6.78865 41.6331 6.22724 -25.9135 TIMING: 45552000 CPU: 39095.8, 0.0083351/step Wall: 39095.8, 0.0083351/step, 10.2985 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45552000 1898.6903 10404.4428 6845.0319 84.0003 -67504.3869 -568.9276 0.0000 0.0000 22023.9178 -26817.2314 311.2311 -48841.1492 -26642.2782 311.7400 -49.9508 -33.7117 312237.6636 0.1354 0.3836 LDB: ============= START OF LOAD BALANCING ============== 39100.6 LDB: ============== END OF LOAD BALANCING =============== 39100.6 LDB: =============== DONE WITH MIGRATION ================ 39100.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39100.9 LDB: Largest compute 952 load 0.041142 is 13.8% of average load 0.297221 LDB: Average compute 0.010225 is 3.4% of average load 0.297221 LDB: TIME 39100.9 LOAD: AVG 0.297221 MAX 0.317571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39100.9 LOAD: AVG 0.297221 MAX 0.317571 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39100.9 LOAD: AVG 0.297221 MAX 0.313094 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39100.9 LDB: =============== DONE WITH MIGRATION ================ 39100.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45552500 289.757 -144.424 -232.628 -144.424 356.701 9.94647 -232.628 9.94647 -477.514 GPRESSURE: 45552500 279.866 137.928 -324.489 -111.817 271.663 -85.2871 -148.516 -28.935 -375.52 PRESSAVG: 45552500 14.0868 48.0116 -20.5322 48.0116 -56.8108 3.91978 -20.5322 3.91978 28.8433 GPRESSAVG: 45552500 15.1077 48.2681 -20.4264 47.2058 -58.3221 5.47665 -22.2513 3.46864 29.048 TIMING: 45552500 CPU: 39100, 0.00835837/step Wall: 39100, 0.00835837/step, 10.3261 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45552500 1860.0404 10471.6828 6794.5442 88.4510 -67553.0508 -640.8422 0.0000 0.0000 21976.0731 -27003.1014 310.5550 -48979.1745 -26842.3350 312.0839 56.3149 58.6695 311017.0296 -4.6269 -4.7221 PRESSURE: 45553000 211.738 183.082 37.5287 183.082 -362.57 44.4398 37.5287 44.4398 55.8681 GPRESSURE: 45553000 89.976 69.0634 115.496 122.923 -358.633 86.3113 -156.08 262.974 222.313 PRESSAVG: 45553000 80.0053 38.0545 42.4637 38.0545 -89.3419 39.1755 42.4637 39.1755 24.6094 GPRESSAVG: 45553000 82.5517 34.4917 44.3632 38.2523 -88.1422 38.5468 40.4773 39.2602 24.7223 TIMING: 45553000 CPU: 39104.2, 0.00833828/step Wall: 39104.2, 0.00833829/step, 10.3001 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45553000 1907.4333 10501.5181 6837.8589 75.2465 -67532.7314 -657.0768 0.0000 0.0000 21945.3307 -26922.4206 310.1205 -48867.7513 -26754.1083 312.3410 -31.6547 -15.4481 310482.0474 5.0909 6.3773 PRESSURE: 45553500 56.4205 207.894 269.102 207.894 -120.568 -332.057 269.102 -332.057 -222.925 GPRESSURE: 45553500 48.6875 149.931 150.244 99.2458 -79.6194 -227.693 1.10168 -408.012 -176.03 PRESSAVG: 45553500 35.8771 20.6054 4.8457 20.6054 -38.7407 -31.2381 4.8457 -31.2381 9.67828 GPRESSAVG: 45553500 37.6963 20.7197 2.90945 21.3159 -38.6976 -31.4887 5.80721 -30.6706 8.87542 TIMING: 45553500 CPU: 39108.4, 0.00846453/step Wall: 39108.4, 0.00846453/step, 10.4549 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45553500 1912.3411 10224.0595 6824.0279 84.3864 -67772.9453 -515.5550 0.0000 0.0000 22061.0156 -27182.6697 311.7554 -49243.6853 -27014.5316 311.5190 -95.6908 -68.9874 310614.6995 2.2715 2.6247 LDB: ============= START OF LOAD BALANCING ============== 39114 LDB: ============== END OF LOAD BALANCING =============== 39114 LDB: =============== DONE WITH MIGRATION ================ 39114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39114.3 LDB: Largest compute 754 load 0.039042 is 13.1% of average load 0.297429 LDB: Average compute 0.010216 is 3.4% of average load 0.297429 LDB: TIME 39114.3 LOAD: AVG 0.297429 MAX 0.319889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39114.3 LOAD: AVG 0.297429 MAX 0.319889 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39114.3 LOAD: AVG 0.297429 MAX 0.313553 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39114.3 LDB: =============== DONE WITH MIGRATION ================ 39114.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45554000 -333.095 -113.668 -436.223 -113.668 -242.295 -26.7701 -436.223 -26.7701 -849.46 GPRESSURE: 45554000 -241.229 -54.9096 -420.197 104.852 -403.689 -72.6808 -204.063 -32.5812 -842.627 PRESSAVG: 45554000 41.482 18.9597 2.9141 18.9597 -53.0399 1.59895 2.9141 1.59895 -15.507 GPRESSAVG: 45554000 40.5479 20.3933 2.82557 19.6266 -53.1316 1.72856 2.5114 2.03188 -15.8115 TIMING: 45554000 CPU: 39112.6, 0.00844804/step Wall: 39112.6, 0.00844804/step, 10.4333 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45554000 1874.1815 10478.8705 6811.5205 85.6785 -67660.6319 -673.1102 0.0000 0.0000 21928.4769 -27155.0142 309.8824 -49083.4911 -26986.9551 310.7445 -474.9500 -495.8483 310514.3581 -9.0216 -9.4651 PRESSURE: 45554500 -347.087 243.442 -18.9018 243.442 152.541 81.5215 -18.9018 81.5215 306.359 GPRESSURE: 45554500 -149.543 359.096 -76.2778 275.842 124.027 138.372 46.6053 19.1207 199.181 PRESSAVG: 45554500 62.8328 -6.43831 -23.163 -6.43831 -33.4631 -12.9864 -23.163 -12.9864 19.5981 GPRESSAVG: 45554500 63.1208 -6.53142 -21.8944 -5.74385 -32.4603 -15.7861 -25.2961 -11.1076 20.7268 TIMING: 45554500 CPU: 39116.8, 0.00837717/step Wall: 39116.8, 0.00837717/step, 10.3446 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45554500 1817.4942 10288.3443 6816.0987 84.0317 -67670.6904 -544.6987 0.0000 0.0000 22080.0547 -27129.3654 312.0244 -49209.4201 -26956.0861 310.5678 37.2710 57.8883 310367.0469 16.3226 17.1291 WRITING COORDINATES TO DCD FILE AT STEP 45555000 WRITING COORDINATES TO RESTART FILE AT STEP 45555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45555000 467.149 196.081 401.992 196.081 -71.565 437.146 401.992 437.146 204.036 GPRESSURE: 45555000 485.875 137.469 482.103 351.193 -63.7115 387.134 519.669 458.626 215.294 PRESSAVG: 45555000 20.5221 69.8512 -17.3054 69.8512 -44.3791 -32.4941 -17.3054 -32.4941 -13.1576 GPRESSAVG: 45555000 19.5164 67.6268 -16.5048 70.0938 -43.8951 -31.9543 -16.9749 -31.0182 -13.3413 TIMING: 45555000 CPU: 39121, 0.00846495/step Wall: 39121, 0.00846495/step, 10.4519 hours remaining, 3851.671875 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: 45555000 1814.4072 10368.0253 6843.0086 79.1813 -67600.6643 -665.7384 0.0000 0.0000 21868.8650 -27292.9153 309.0400 -49161.7803 -27112.0838 310.8985 199.8733 212.4858 311146.8926 -12.3382 -12.5734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45555000 PRESSURE: 45555500 279.272 129.377 -271.841 129.377 164.981 -119.12 -271.841 -119.12 -8.85949 GPRESSURE: 45555500 375.15 55.3783 -79.3964 129.594 145.151 -36.3105 -17.952 -100.088 20.268 PRESSAVG: 45555500 -5.21729 69.1513 -31.4146 69.1513 28.0101 -40.3445 -31.4146 -40.3445 41.7409 GPRESSAVG: 45555500 -7.57151 70.0937 -33.2373 69.5185 27.9312 -42.5262 -30.7602 -41.076 42.0931 TIMING: 45555500 CPU: 39125.2, 0.00838856/step Wall: 39125.2, 0.00838856/step, 10.3564 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45555500 1905.9047 10426.6904 6863.8215 73.7477 -67944.6303 -410.5277 0.0000 0.0000 22076.2316 -27008.7620 311.9704 -49084.9937 -26839.9833 310.3933 145.1310 180.1895 310267.3307 21.5112 20.8176 LDB: ============= START OF LOAD BALANCING ============== 39127.5 LDB: ============== END OF LOAD BALANCING =============== 39127.5 LDB: =============== DONE WITH MIGRATION ================ 39127.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39127.8 LDB: Largest compute 952 load 0.042016 is 14.2% of average load 0.296775 LDB: Average compute 0.010215 is 3.4% of average load 0.296775 LDB: TIME 39127.8 LOAD: AVG 0.296775 MAX 0.315805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39127.8 LOAD: AVG 0.296775 MAX 0.315805 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39127.8 LOAD: AVG 0.296775 MAX 0.312875 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39127.8 LDB: =============== DONE WITH MIGRATION ================ 39127.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45556000 17.8048 477.872 371.907 477.872 504.025 204.903 371.907 204.903 -497.412 GPRESSURE: 45556000 163.693 508.681 412.131 471.688 461.321 329.416 120.324 79.3586 -536.698 PRESSAVG: 45556000 13.4386 -25.8485 2.73815 -25.8485 -3.83765 29.3869 2.73815 29.3869 -7.8 GPRESSAVG: 45556000 13.9573 -23.9564 2.32169 -26.5992 -4.03465 31.7475 -0.318079 29.2891 -6.63075 TIMING: 45556000 CPU: 39129.4, 0.00838832/step Wall: 39129.4, 0.00838832/step, 10.3549 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45556000 1888.1960 10436.2993 6861.3370 82.0675 -67934.3882 -357.6161 0.0000 0.0000 21829.8201 -27194.2844 308.4882 -49024.1045 -27026.2842 311.1668 8.1395 29.4384 312007.9861 0.6003 1.0973 PRESSURE: 45556500 108.036 337.537 -83.9671 337.537 26.9381 -148.781 -83.9671 -148.781 204.689 GPRESSURE: 45556500 69.5403 268.953 71.2589 265.518 69.5841 -89.4718 -179.901 -206.884 174.394 PRESSAVG: 45556500 -68.4367 -9.3861 -28.0536 -9.3861 49.5233 -44.5373 -28.0536 -44.5373 -15.363 GPRESSAVG: 45556500 -68.3489 -9.27063 -29.6154 -9.27535 48.0189 -44.1392 -25.4753 -45.3433 -14.6113 TIMING: 45556500 CPU: 39133.6, 0.00839134/step Wall: 39133.6, 0.00839134/step, 10.3575 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45556500 1846.6058 10267.2836 6904.6300 84.1387 -67642.5768 -603.5159 0.0000 0.0000 22122.8911 -27020.5436 312.6297 -49143.4346 -26843.2531 310.9785 113.2209 104.5060 311259.8223 -11.4255 -11.6471 PRESSURE: 45557000 -906.485 201.14 -71.8084 201.14 -375.146 -343.298 -71.8084 -343.298 -5.5209 GPRESSURE: 45557000 -765.535 124.246 -15.4259 219.371 -357.263 -368.862 -280.15 -226.879 -81.4856 PRESSAVG: 45557000 -7.44964 -68.3176 54.1909 -68.3176 13.9965 43.6293 54.1909 43.6293 -12.3765 GPRESSAVG: 45557000 -8.74333 -70.281 56.6498 -68.9506 12.7111 44.3333 53.591 45.5834 -12.1213 TIMING: 45557000 CPU: 39137.8, 0.00837013/step Wall: 39137.8, 0.00837012/step, 10.3301 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45557000 1899.1600 10230.9361 6928.7974 75.2783 -67656.9852 -585.1523 0.0000 0.0000 22097.8335 -27010.1321 312.2756 -49107.9656 -26830.8958 311.5460 -429.0506 -401.4281 311308.6390 -1.9432 -2.7178 LDB: ============= START OF LOAD BALANCING ============== 39140.9 LDB: ============== END OF LOAD BALANCING =============== 39140.9 LDB: =============== DONE WITH MIGRATION ================ 39140.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39141.2 LDB: Largest compute 952 load 0.040536 is 13.6% of average load 0.297669 LDB: Average compute 0.010201 is 3.4% of average load 0.297669 LDB: TIME 39141.2 LOAD: AVG 0.297669 MAX 0.319189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39141.2 LOAD: AVG 0.297669 MAX 0.319189 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39141.2 LOAD: AVG 0.297669 MAX 0.313447 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39141.2 LDB: =============== DONE WITH MIGRATION ================ 39141.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45557500 451.051 42.2111 261.138 42.2111 209.189 144.563 261.138 144.563 -130.623 GPRESSURE: 45557500 427.811 3.31902 309.064 145.699 263.387 143.226 283.366 429.027 -115.631 PRESSAVG: 45557500 8.85738 -72.9234 -15.4869 -72.9234 -7.41676 17.1904 -15.4869 17.1904 9.94889 GPRESSAVG: 45557500 9.47542 -74.5395 -16.1591 -71.8385 -5.57342 17.9055 -15.0585 18.8618 10.7388 TIMING: 45557500 CPU: 39142, 0.00840709/step Wall: 39142, 0.00840709/step, 10.3746 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45557500 1870.9233 10442.9553 6918.5773 68.8582 -67804.2884 -583.0468 0.0000 0.0000 21992.5284 -27093.4927 310.7875 -49086.0211 -26920.2352 311.3941 176.5392 191.8559 311413.7604 3.7965 4.8803 PRESSURE: 45558000 144.863 32.2419 271.814 32.2419 298.972 -274.961 271.814 -274.961 429.993 GPRESSURE: 45558000 91.1538 146.096 332.103 -73.2503 243.73 -365.622 228.957 -85.3903 571.728 PRESSAVG: 45558000 7.96364 -73.626 41.244 -73.626 -6.81216 -20.5141 41.244 -20.5141 6.44555 GPRESSAVG: 45558000 8.20084 -72.2452 41.227 -75.0721 -9.23877 -24.1915 42.6984 -21.377 7.67448 TIMING: 45558000 CPU: 39146.2, 0.00835367/step Wall: 39146.2, 0.00835367/step, 10.3075 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45558000 1868.6498 10398.1150 6837.4298 76.9340 -68016.2660 -471.8165 0.0000 0.0000 21702.5115 -27604.4423 306.6891 -49306.9538 -27437.4991 309.4986 291.2759 302.2039 310611.0256 2.5323 2.2122 PRESSURE: 45558500 18.3646 162.749 172.274 162.749 377.809 50.6352 172.274 50.6352 -77.2706 GPRESSURE: 45558500 266.266 -134.92 132.01 44.9722 190.888 -13.3346 125.44 44.9612 -119.49 PRESSAVG: 45558500 84.268 -77.3746 11.9753 -77.3746 -15.5266 -18.2299 11.9753 -18.2299 1.81371 GPRESSAVG: 45558500 84.0437 -78.4917 11.2921 -77.482 -15.4711 -19.9448 10.3092 -16.2304 1.1894 TIMING: 45558500 CPU: 39150.4, 0.00837965/step Wall: 39150.4, 0.00837965/step, 10.3384 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45558500 1953.3558 10378.5738 6860.9523 86.1548 -67997.9388 -572.4674 0.0000 0.0000 21959.2803 -27332.0892 310.3177 -49291.3695 -27167.9922 308.5101 106.3010 112.5549 310878.0945 23.5184 23.2540 LDB: ============= START OF LOAD BALANCING ============== 39154.3 LDB: ============== END OF LOAD BALANCING =============== 39154.3 LDB: =============== DONE WITH MIGRATION ================ 39154.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39154.6 LDB: Largest compute 754 load 0.041882 is 14.1% of average load 0.297347 LDB: Average compute 0.010227 is 3.4% of average load 0.297347 LDB: TIME 39154.6 LOAD: AVG 0.297347 MAX 0.320684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39154.6 LOAD: AVG 0.297347 MAX 0.320684 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39154.6 LOAD: AVG 0.297347 MAX 0.313603 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39154.6 LDB: =============== DONE WITH MIGRATION ================ 39154.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45559000 170.083 175.214 104.367 175.214 -249.904 218.348 104.367 218.348 -306.401 GPRESSURE: 45559000 201.169 37.4128 34.6135 -51.3557 -155.391 -3.80248 -5.84745 253.516 -337.436 PRESSAVG: 45559000 -2.18384 -83.1885 27.755 -83.1885 16.72 -35.0588 27.755 -35.0588 25.4415 GPRESSAVG: 45559000 -1.90226 -83.176 27.9849 -82.2304 17.8288 -34.403 29.126 -36.6725 26.8298 TIMING: 45559000 CPU: 39154.6, 0.00841896/step Wall: 39154.6, 0.00841896/step, 10.3857 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45559000 1840.3242 10478.6135 6856.2506 76.0244 -67813.2025 -579.1307 0.0000 0.0000 22030.1102 -27111.0102 311.3186 -49141.1204 -26937.3842 310.2875 -128.7407 -97.2190 309868.7928 13.3259 14.2521 PRESSURE: 45559500 97.1497 -226.312 -143.948 -226.312 -404.56 -236.16 -143.948 -236.16 -752.517 GPRESSURE: 45559500 -39.4458 -74.1201 -1.33801 -171.821 -332.029 -239.519 -195.455 -147.398 -646.057 PRESSAVG: 45559500 63.4427 -6.15601 -23.0511 -6.15601 -11.5346 -22.2006 -23.0511 -22.2006 26.2123 GPRESSAVG: 45559500 63.8992 -4.12591 -23.2148 -3.3586 -13.5469 -22.1634 -21.3845 -22.7176 26.9131 TIMING: 45559500 CPU: 39158.8, 0.00837345/step Wall: 39158.8, 0.00837345/step, 10.3284 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45559500 1866.0178 10241.1723 6841.8996 78.3647 -67834.5783 -649.6578 0.0000 0.0000 22069.0855 -27387.6963 311.8694 -49456.7818 -27215.7339 310.1909 -353.3089 -339.1773 311353.4488 26.0401 25.7551 WRITING COORDINATES TO DCD FILE AT STEP 45560000 WRITING COORDINATES TO RESTART FILE AT STEP 45560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45560000 141.59 108.354 -514.219 108.354 -173.076 -234.306 -514.219 -234.306 9.2068 GPRESSURE: 45560000 184.015 133.84 -640.433 133.545 -67.7947 -162.912 -164.431 -356.313 -58.1835 PRESSAVG: 45560000 -25.9436 25.5871 -46.2398 25.5871 5.15822 -7.07823 -46.2398 -7.07823 9.03386 GPRESSAVG: 45560000 -26.8005 21.0325 -48.6498 26.9806 5.46426 -6.10017 -47.0944 -6.92504 9.2733 TIMING: 45560000 CPU: 39163, 0.0084646/step Wall: 39163, 0.0084646/step, 10.4397 hours remaining, 3851.671875 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: 45560000 1855.0225 10162.4941 6845.7880 92.4944 -67925.2374 -367.1542 0.0000 0.0000 22187.7724 -27148.8203 313.5466 -49336.5927 -26970.6455 310.3255 -7.4264 19.3455 311419.8272 -3.9172 -4.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45560000 LDB: ============= START OF LOAD BALANCING ============== 39167.8 LDB: ============== END OF LOAD BALANCING =============== 39167.8 LDB: =============== DONE WITH MIGRATION ================ 39167.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39168.1 LDB: Largest compute 754 load 0.041818 is 14.1% of average load 0.296839 LDB: Average compute 0.010221 is 3.4% of average load 0.296839 LDB: TIME 39168.1 LOAD: AVG 0.296839 MAX 0.327019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39168.1 LOAD: AVG 0.296839 MAX 0.327019 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39168.1 LOAD: AVG 0.296839 MAX 0.312929 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39168.1 LDB: =============== DONE WITH MIGRATION ================ 39168.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45560500 -25.08 -364.544 268.69 -364.544 159.628 -221.835 268.69 -221.835 654.676 GPRESSURE: 45560500 13.8935 -249.59 358.285 -176.404 234.38 -209.388 313.419 -173.945 587.474 PRESSAVG: 45560500 -4.836 -45.3972 51.9879 -45.3972 4.95534 -16.972 51.9879 -16.972 4.8044 GPRESSAVG: 45560500 -4.56307 -42.613 52.8228 -44.8719 6.71006 -16.1366 51.2274 -15.2401 4.6166 TIMING: 45560500 CPU: 39167.2, 0.0084563/step Wall: 39167.2, 0.0084563/step, 10.4283 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45560500 1861.2231 10356.3034 6855.9674 73.4509 -67571.5654 -671.4622 0.0000 0.0000 21884.0143 -27212.0686 309.2541 -49096.0828 -27042.3954 310.7066 263.0743 278.5823 311430.0632 1.6412 2.2545 PRESSURE: 45561000 782.033 48.3768 -187.68 48.3768 581.414 -165.36 -187.68 -165.36 98.0496 GPRESSURE: 45561000 749.973 75.3199 -75.2989 -59.4998 792.22 -57.0947 -10.7318 -138.503 37.4495 PRESSAVG: 45561000 -28.489 15.3616 58.8088 15.3616 24.1875 -26.1038 58.8088 -26.1038 -2.71125 GPRESSAVG: 45561000 -27.4776 13.8066 59.5944 16.2033 24.2925 -26.5474 58.7619 -28.5223 -3.00502 TIMING: 45561000 CPU: 39171.4, 0.00833627/step Wall: 39171.4, 0.00833627/step, 10.2791 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45561000 1867.6109 10455.9364 6919.1274 87.5364 -68052.0201 -224.3394 0.0000 0.0000 21896.2407 -27049.9077 309.4268 -48946.1484 -26882.1337 311.1240 487.1654 526.5476 311609.3355 -2.3376 -2.0634 PRESSURE: 45561500 273.705 316.906 -149.479 316.906 675.133 126.969 -149.479 126.969 752.026 GPRESSURE: 45561500 269.638 120.758 -190.667 363.356 804.047 111.846 -293.012 165.555 693.331 PRESSAVG: 45561500 52.0988 11.0549 7.81386 11.0549 4.09939 18.2465 7.81386 18.2465 21.5076 GPRESSAVG: 45561500 50.4295 9.81658 5.0545 10.1986 3.43377 18.2847 6.68589 19.4604 21.8608 TIMING: 45561500 CPU: 39175.6, 0.00837868/step Wall: 39175.6, 0.00837868/step, 10.3302 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45561500 1828.6157 10267.5892 6821.6311 86.7092 -68280.3661 -217.2572 0.0000 0.0000 21977.3647 -27515.7133 310.5732 -49493.0780 -27350.4549 309.6509 566.9545 589.0053 310909.4988 25.9019 25.2414 LDB: ============= START OF LOAD BALANCING ============== 39181.2 LDB: ============== END OF LOAD BALANCING =============== 39181.2 LDB: =============== DONE WITH MIGRATION ================ 39181.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39181.5 LDB: Largest compute 131 load 0.044777 is 15.1% of average load 0.296632 LDB: Average compute 0.010210 is 3.4% of average load 0.296632 LDB: TIME 39181.5 LOAD: AVG 0.296632 MAX 0.321483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39181.5 LOAD: AVG 0.296632 MAX 0.321483 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39181.5 LOAD: AVG 0.296632 MAX 0.312803 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39181.5 LDB: =============== DONE WITH MIGRATION ================ 39181.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45562000 -598.131 -77.0493 460.147 -77.0493 -84.4976 82.1145 460.147 82.1145 112.842 GPRESSURE: 45562000 -620.363 114.221 507.325 -88.1453 -73.8986 -20.4386 637.622 201.47 120.149 PRESSAVG: 45562000 44.3211 18.3999 23.6512 18.3999 -17.7957 -44.2624 23.6512 -44.2624 22.8466 GPRESSAVG: 45562000 43.1106 19.389 25.3722 18.8756 -18.2085 -44.0906 23.1962 -44.5781 24.547 TIMING: 45562000 CPU: 39179.8, 0.00837097/step Wall: 39179.8, 0.00837096/step, 10.3195 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45562000 1869.3191 10429.0455 6851.8780 84.4853 -68247.1243 -455.8524 0.0000 0.0000 21785.0794 -27683.1695 307.8560 -49468.2489 -27508.6144 308.7330 -189.9287 -191.3709 310130.1162 16.4573 16.4830 PRESSURE: 45562500 119.143 -186.232 216.367 -186.232 -151.724 83.04 216.367 83.04 -389.308 GPRESSURE: 45562500 162.863 -247.976 181.238 -262.7 -202.229 -96.6003 204.439 14.4979 -270.853 PRESSAVG: 45562500 33.2264 -36.0214 -8.80292 -36.0214 -52.1211 34.4903 -8.80292 34.4903 -5.57581 GPRESSAVG: 45562500 34.2794 -35.9246 -8.39482 -36.4264 -51.3332 34.477 -12.4669 36.9994 -6.47452 TIMING: 45562500 CPU: 39184, 0.00835188/step Wall: 39184, 0.00835188/step, 10.2949 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45562500 1922.8612 10305.5209 6847.7887 79.0247 -67791.8957 -589.3510 0.0000 0.0000 21895.0715 -27330.9797 309.4103 -49226.0512 -27158.5658 310.2312 -140.6294 -103.4061 311056.8975 -8.1568 -7.8427 PRESSURE: 45563000 -318.32 117.746 -232.839 117.746 -28.5052 140.634 -232.839 140.634 844.304 GPRESSURE: 45563000 -210.057 225.475 -262.671 -97.2008 -6.48102 -6.93307 -135.146 60.6632 784.107 PRESSAVG: 45563000 -58.3998 -22.7292 -82.2785 -22.7292 57.4186 -48.8366 -82.2785 -48.8366 -1.48698 GPRESSAVG: 45563000 -57.7147 -22.7911 -81.9438 -25.1867 56.8923 -50.4873 -82.2979 -48.7642 -1.44174 TIMING: 45563000 CPU: 39188.1, 0.00838139/step Wall: 39188.1, 0.00838139/step, 10.3301 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45563000 1784.2214 10436.6023 6898.5159 81.7491 -67898.1030 -485.9266 0.0000 0.0000 21823.7222 -27359.2188 308.4020 -49182.9409 -27187.1867 309.2209 165.8264 189.1897 310403.1900 -0.8227 -0.7547 PRESSURE: 45563500 -41.0312 339.14 -252.743 339.14 -116.832 -145.561 -252.743 -145.561 124.189 GPRESSURE: 45563500 34.4643 51.3592 -107.808 94.9637 -283.266 10.2766 -271.427 -111.578 221.501 PRESSAVG: 45563500 -5.41418 3.7527 -13.4589 3.7527 -60.9484 -22.4604 -13.4589 -22.4604 -3.87939 GPRESSAVG: 45563500 -5.96222 3.06325 -13.8035 2.79179 -63.0758 -23.5129 -13.8727 -19.7974 -2.55784 TIMING: 45563500 CPU: 39192.3, 0.00836787/step Wall: 39192.3, 0.00836787/step, 10.3122 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45563500 1911.9309 10263.0857 6840.0521 77.2028 -67770.8050 -554.0128 0.0000 0.0000 21976.0791 -27256.4672 310.5551 -49232.5463 -27086.9388 309.7944 -11.2247 -9.1001 311238.4249 -23.4140 -23.8653 LDB: ============= START OF LOAD BALANCING ============== 39194.6 LDB: ============== END OF LOAD BALANCING =============== 39194.6 LDB: =============== DONE WITH MIGRATION ================ 39194.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39194.9 LDB: Largest compute 754 load 0.043002 is 14.5% of average load 0.297013 LDB: Average compute 0.010214 is 3.4% of average load 0.297013 LDB: TIME 39194.9 LOAD: AVG 0.297013 MAX 0.319795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39194.9 LOAD: AVG 0.297013 MAX 0.319795 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39194.9 LOAD: AVG 0.297013 MAX 0.313271 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39194.9 LDB: =============== DONE WITH MIGRATION ================ 39194.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45564000 -432.937 -80.3444 -270.235 -80.3444 -368.036 -20.3511 -270.235 -20.3511 88.4367 GPRESSURE: 45564000 -339.983 -184.275 -260.814 -134.404 -352.224 40.6985 -136.521 5.13043 13.6111 PRESSAVG: 45564000 -13.6268 -36.6955 -35.7962 -36.6955 -6.47412 65.8677 -35.7962 65.8677 8.09083 GPRESSAVG: 45564000 -13.6837 -35.7629 -34.2155 -35.1657 -5.53932 66.5656 -35.911 62.7269 7.27187 TIMING: 45564000 CPU: 39196.6, 0.0084398/step Wall: 39196.6, 0.0084398/step, 10.3997 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45564000 1881.4055 10472.7077 6837.8354 76.2622 -67679.1104 -630.1746 0.0000 0.0000 21955.4567 -27085.6175 310.2636 -49041.0742 -26914.0699 311.3485 -237.5122 -226.1985 311596.2949 -4.0034 -3.9837 PRESSURE: 45564500 -184.689 84.7504 80.064 84.7504 500.37 297.857 80.064 297.857 -74.3148 GPRESSURE: 45564500 -111.71 391.22 -62.0791 155.014 532 268.713 222.886 61.266 -74.1543 PRESSAVG: 45564500 -32.2247 16.8591 30.31 16.8591 12.3749 46.6319 30.31 46.6319 20.6508 GPRESSAVG: 45564500 -33.8927 16.376 30.1603 17.178 13.5218 46.5103 31.6395 47.4757 21.6562 TIMING: 45564500 CPU: 39200.7, 0.0083888/step Wall: 39200.7, 0.0083888/step, 10.3357 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45564500 1901.4880 10368.9524 6877.0005 79.2065 -67644.7184 -515.0311 0.0000 0.0000 21849.9592 -27083.1428 308.7728 -48933.1021 -26911.7158 311.3881 80.4554 115.3783 310905.3565 0.2670 0.4284 WRITING COORDINATES TO DCD FILE AT STEP 45565000 WRITING COORDINATES TO RESTART FILE AT STEP 45565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45565000 -362.793 288.183 -106.005 288.183 -275.138 127.618 -106.005 127.618 247.022 GPRESSURE: 45565000 -360.398 385.549 -115.276 127.128 -219.311 179.211 -185.819 39.97 286.634 PRESSAVG: 45565000 -43.4532 1.03728 -79.3488 1.03728 70.9753 36.1445 -79.3488 36.1445 37.1759 GPRESSAVG: 45565000 -44.7731 1.62851 -79.7645 0.244533 70.6209 35.8156 -80.8119 38.8985 38.7496 TIMING: 45565000 CPU: 39204.9, 0.00839566/step Wall: 39204.9, 0.00839566/step, 10.343 hours remaining, 3851.671875 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: 45565000 1848.9901 10212.5296 6794.3348 82.3628 -67452.1186 -776.4178 0.0000 0.0000 22007.6266 -27282.6923 311.0009 -49290.3190 -27108.0112 311.8418 -130.3031 -97.6919 312587.6820 21.5660 21.5325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45565000 LDB: ============= START OF LOAD BALANCING ============== 39208 LDB: ============== END OF LOAD BALANCING =============== 39208 LDB: =============== DONE WITH MIGRATION ================ 39208 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39208.3 LDB: Largest compute 131 load 0.040013 is 13.5% of average load 0.296283 LDB: Average compute 0.010185 is 3.4% of average load 0.296283 LDB: TIME 39208.4 LOAD: AVG 0.296283 MAX 0.321433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39208.4 LOAD: AVG 0.296283 MAX 0.321433 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39208.4 LOAD: AVG 0.296283 MAX 0.31235 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39208.4 LDB: =============== DONE WITH MIGRATION ================ 39208.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45565500 -64.7783 -35.8779 -3.5467 -35.8779 434.649 -260.724 -3.5467 -260.724 -528.42 GPRESSURE: 45565500 -49.7646 -82.9844 -104.332 -47.5498 440.606 -176.455 -220.871 -389.528 -462.221 PRESSAVG: 45565500 -55.2682 28.5878 -48.177 28.5878 87.0044 -13.1528 -48.177 -13.1528 27.1661 GPRESSAVG: 45565500 -55.7968 28.0415 -46.7118 28.6424 87.5447 -11.9502 -48.0801 -15.1269 25.8296 TIMING: 45565500 CPU: 39209.1, 0.00837865/step Wall: 39209.1, 0.00837865/step, 10.3209 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45565500 1940.9279 10354.3127 6829.6950 106.1533 -67540.3236 -666.3184 0.0000 0.0000 21872.1125 -27103.4407 309.0859 -48975.5532 -26930.2066 311.1380 -52.8499 -23.7931 311957.2396 19.6341 19.1925 PRESSURE: 45566000 -282.638 253.11 -166.321 253.11 -515.26 409.438 -166.321 409.438 -449.542 GPRESSURE: 45566000 -283.57 313.19 -209.477 254.288 -335.543 454.997 -311.692 477.648 -527.958 PRESSAVG: 45566000 -34.6486 18.3188 -6.2266 18.3188 11.5814 -24.4858 -6.2266 -24.4858 -6.24889 GPRESSAVG: 45566000 -32.916 17.3988 -5.42641 17.0528 10.7443 -26.1163 -8.38199 -21.3157 -6.46506 TIMING: 45566000 CPU: 39213.3, 0.00837077/step Wall: 39213.3, 0.00837077/step, 10.31 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45566000 1906.2552 10276.7589 6820.5123 88.9640 -67775.8030 -460.2114 0.0000 0.0000 21848.2082 -27295.3157 308.7481 -49143.5239 -27118.9691 309.6569 -415.8132 -382.3572 311925.6056 -9.7720 -9.5456 PRESSURE: 45566500 -1017.42 10.6049 -321.112 10.6049 -216.296 199.753 -321.112 199.753 144.282 GPRESSURE: 45566500 -1134.17 123.304 -34.529 -95.58 -204.557 129.404 -386.728 7.22157 300.687 PRESSAVG: 45566500 6.65513 -47.5172 -6.84357 -47.5172 79.7092 44.9596 -6.84357 44.9596 -7.30256 GPRESSAVG: 45566500 7.27029 -46.8489 -5.68539 -46.9628 78.7532 46.1363 -6.18516 44.8308 -5.95 TIMING: 45566500 CPU: 39217.5, 0.00840085/step Wall: 39217.5, 0.00840085/step, 10.3459 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45566500 1865.2733 10333.0003 6808.2271 74.9289 -67635.3026 -730.3839 0.0000 0.0000 21803.9194 -27480.3376 308.1222 -49284.2570 -27310.8038 309.2436 -363.1452 -346.0133 310036.2882 26.3539 26.6912 LDB: ============= START OF LOAD BALANCING ============== 39221.4 LDB: ============== END OF LOAD BALANCING =============== 39221.4 LDB: =============== DONE WITH MIGRATION ================ 39221.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39221.8 LDB: Largest compute 754 load 0.043179 is 14.5% of average load 0.297753 LDB: Average compute 0.010256 is 3.4% of average load 0.297753 LDB: TIME 39221.8 LOAD: AVG 0.297753 MAX 0.319155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39221.8 LOAD: AVG 0.297753 MAX 0.319155 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39221.8 LOAD: AVG 0.297753 MAX 0.312588 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39221.8 LDB: =============== DONE WITH MIGRATION ================ 39221.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45567000 501.071 750.773 163.867 750.773 -58.9632 -169.443 163.867 -169.443 -19.2705 GPRESSURE: 45567000 496.078 616.374 36.2261 634.486 -62.7844 -179.303 103.126 -348.216 23.6737 PRESSAVG: 45567000 -9.89064 -58.3492 -33.5415 -58.3492 -33.1676 52.8761 -33.5415 52.8761 2.3081 GPRESSAVG: 45567000 -7.24064 -59.1316 -33.1882 -59.8591 -31.4452 51.2165 -32.9395 51.599 1.70111 TIMING: 45567000 CPU: 39221.7, 0.00841189/step Wall: 39221.7, 0.00841189/step, 10.3583 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45567000 1932.6073 10259.0719 6837.1213 78.8141 -68126.4556 -707.8142 0.0000 0.0000 21842.2653 -27884.3899 308.6641 -49726.6552 -27720.8997 307.3616 140.9458 152.3223 309963.0200 -13.5834 -12.3283 PRESSURE: 45567500 -252.415 540.324 -461.791 540.324 -273.798 -309.79 -461.791 -309.79 -280.89 GPRESSURE: 45567500 -301.945 302.032 -394.179 468.698 -200.781 -366.211 -306.252 -354.734 -200.729 PRESSAVG: 45567500 -26.0735 10.9031 64.7247 10.9031 18.8684 -7.97834 64.7247 -7.97834 1.76984 GPRESSAVG: 45567500 -28.8132 9.61462 66.2412 10.4529 20.1051 -5.82593 64.3404 -10.9356 2.44211 TIMING: 45567500 CPU: 39226, 0.00847475/step Wall: 39226, 0.00847475/step, 10.4345 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45567500 1877.6426 10426.7646 6798.0857 70.0995 -68010.4504 -636.0937 0.0000 0.0000 21889.9163 -27584.0355 309.3375 -49473.9517 -27413.4489 308.3781 -269.0345 -234.4850 310216.8447 -1.8118 -2.0887 PRESSURE: 45568000 -107.043 -382.745 405.293 -382.745 -60.3703 460.239 405.293 460.239 -355.391 GPRESSURE: 45568000 -137.334 -358.352 348.945 -341.151 18.8243 316.322 345.014 118.94 -326.452 PRESSAVG: 45568000 -7.14248 -3.46741 -18.5268 -3.46741 31.1455 21.7544 -18.5268 21.7544 -34.7846 GPRESSAVG: 45568000 -6.94951 -1.51873 -18.8354 -6.39162 31.2516 21.3805 -17.5977 22.4084 -34.1584 TIMING: 45568000 CPU: 39230.2, 0.00848929/step Wall: 39230.2, 0.00848929/step, 10.4513 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45568000 1876.5547 10242.0078 6781.7498 90.0429 -68094.8919 -541.2234 0.0000 0.0000 21886.8628 -27758.8972 309.2943 -49645.7601 -27565.1028 308.9717 -174.2680 -148.3204 310369.5338 -3.5939 -3.2854 LDB: ============= START OF LOAD BALANCING ============== 39235 LDB: ============== END OF LOAD BALANCING =============== 39235 LDB: =============== DONE WITH MIGRATION ================ 39235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39235.3 LDB: Largest compute 952 load 0.040816 is 13.7% of average load 0.297832 LDB: Average compute 0.010223 is 3.4% of average load 0.297832 LDB: TIME 39235.3 LOAD: AVG 0.297832 MAX 0.32075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39235.3 LOAD: AVG 0.297832 MAX 0.32075 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39235.3 LOAD: AVG 0.297832 MAX 0.313885 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39235.3 LDB: =============== DONE WITH MIGRATION ================ 39235.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45568500 -1158.68 -120.41 295.211 -120.41 -250.959 88.4004 295.211 88.4004 -680.569 GPRESSURE: 45568500 -1194.43 35.5179 214.812 -65.315 -139.446 -44.9826 236.09 250.332 -647.386 PRESSAVG: 45568500 -43.2699 -24.1281 -36.3484 -24.1281 102.744 -32.6882 -36.3484 -32.6882 -15.7856 GPRESSAVG: 45568500 -39.9463 -25.4725 -36.755 -23.376 99.9368 -32.2885 -36.0036 -31.4986 -15.7167 TIMING: 45568500 CPU: 39234.4, 0.00841835/step Wall: 39234.4, 0.00841834/step, 10.3627 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45568500 1893.6796 10323.0267 6799.9746 80.8336 -67791.5116 -861.2265 0.0000 0.0000 21881.1909 -27674.0328 309.2142 -49555.2237 -27501.1664 309.0011 -696.7344 -660.4208 311699.7536 14.5627 14.7579 PRESSURE: 45569000 71.0933 76.974 122.323 76.974 -354.268 -57.378 122.323 -57.378 -452.725 GPRESSURE: 45569000 66.492 58.2791 38.0643 165.006 -209.55 8.87267 221.259 -210.662 -521.627 PRESSAVG: 45569000 -88.9971 -7.21825 14.4659 -7.21825 98.8691 -17.1031 14.4659 -17.1031 -26.0678 GPRESSAVG: 45569000 -88.3236 -8.12344 15.2182 -6.88558 99.8433 -16.1807 13.6332 -18.1982 -26.4582 TIMING: 45569000 CPU: 39238.6, 0.00842881/step Wall: 39238.6, 0.00842882/step, 10.3745 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45569000 1899.2087 10337.1476 6836.4033 74.6472 -67772.9350 -702.7741 0.0000 0.0000 21944.0405 -27384.2618 310.1023 -49328.3023 -27208.2270 309.2223 -245.3001 -221.5619 311271.2226 -5.3986 -4.9795 PRESSURE: 45569500 159.495 -33.1403 -309.025 -33.1403 525.77 402.729 -309.025 402.729 115.181 GPRESSURE: 45569500 364.399 -309.695 -325.937 -59.4695 470.306 476.57 -236.216 542.414 123.476 PRESSAVG: 45569500 -19.5225 54.2889 -63.1034 54.2889 -4.40726 -22.5047 -63.1034 -22.5047 11.8865 GPRESSAVG: 45569500 -17.293 52.8451 -61.9081 54.4178 -4.3429 -21.4666 -61.3462 -21.3179 12.4147 TIMING: 45569500 CPU: 39242.8, 0.00837411/step Wall: 39242.8, 0.00837411/step, 10.306 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45569500 1821.4662 10414.1828 6848.9102 85.2228 -67696.9442 -558.4382 0.0000 0.0000 21843.7351 -27241.8652 308.6849 -49085.6003 -27066.1350 309.3639 266.8157 319.3939 311622.9745 -4.0144 -3.0737 LDB: ============= START OF LOAD BALANCING ============== 39248.4 LDB: ============== END OF LOAD BALANCING =============== 39248.4 LDB: =============== DONE WITH MIGRATION ================ 39248.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39248.7 LDB: Largest compute 952 load 0.042505 is 14.3% of average load 0.297957 LDB: Average compute 0.010246 is 3.4% of average load 0.297957 LDB: TIME 39248.7 LOAD: AVG 0.297957 MAX 0.327853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39248.7 LOAD: AVG 0.297957 MAX 0.327853 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39248.7 LOAD: AVG 0.297957 MAX 0.314162 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39248.8 LDB: =============== DONE WITH MIGRATION ================ 39248.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45570000 WRITING COORDINATES TO RESTART FILE AT STEP 45570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45570000 -469.769 65.9828 222.165 65.9828 167.059 185.722 222.165 185.722 -355.922 GPRESSURE: 45570000 -350.733 75.85 139.32 207.419 94.6065 236.118 214.636 36.6474 -357.946 PRESSAVG: 45570000 28.1234 36.1308 -41.9183 36.1308 -7.98888 28.9714 -41.9183 28.9714 -15.5417 GPRESSAVG: 45570000 26.9509 37.2543 -40.4178 35.6026 -8.15172 27.7148 -41.9148 27.5304 -13.9871 TIMING: 45570000 CPU: 39247.1, 0.00860224/step Wall: 39247.1, 0.00860224/step, 10.5855 hours remaining, 3851.671875 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: 45570000 1831.9348 10401.2579 6874.9019 79.4239 -67539.3134 -828.4843 0.0000 0.0000 21738.9359 -27441.3433 307.2039 -49180.2792 -27267.6172 309.7528 -219.5442 -204.6907 311875.6404 1.5309 1.6040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45570000 PRESSURE: 45570500 -67.9406 193.13 -18.6322 193.13 729.57 -189.529 -18.6322 -189.529 217.522 GPRESSURE: 45570500 -4.5283 -37.1356 -165.484 30.5545 670.579 -99.5833 -120.259 -118.132 249.656 PRESSAVG: 45570500 -72.62 49.4144 0.551382 49.4144 8.53147 22.886 0.551382 22.886 -1.96515 GPRESSAVG: 45570500 -73.1043 48.8719 0.945087 46.4804 8.76527 23.2182 0.274559 20.2484 -0.0832472 TIMING: 45570500 CPU: 39251.3, 0.00838279/step Wall: 39251.3, 0.00838279/step, 10.3143 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45570500 1834.9057 10489.6193 6869.6291 84.3440 -68073.2949 -476.3894 0.0000 0.0000 21738.8219 -27532.3643 307.2023 -49271.1862 -27355.1389 308.7130 293.0505 305.2357 309098.0824 -22.0179 -21.4741 PRESSURE: 45571000 -194.251 -210.566 34.1253 -210.566 -304.014 -173.34 34.1253 -173.34 44.9828 GPRESSURE: 45571000 -266.349 -324.877 22.791 -179.389 -181.791 -320.242 -146.341 -127.785 59.9043 PRESSAVG: 45571000 -27.6685 -22.559 56.599 -22.559 31.663 -73.7997 56.599 -73.7997 -54.0058 GPRESSAVG: 45571000 -27.3904 -23.0859 56.6489 -21.246 31.9905 -73.2065 57.5472 -75.1653 -54.8136 TIMING: 45571000 CPU: 39255.5, 0.00837378/step Wall: 39255.5, 0.00837378/step, 10.3021 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45571000 1860.4690 10345.0091 6877.9213 79.1687 -67556.0882 -738.8041 0.0000 0.0000 21839.2756 -27293.0486 308.6218 -49132.3242 -27115.4800 309.7039 -151.0940 -129.4120 309984.5068 -16.6704 -16.7378 PRESSURE: 45571500 234.792 18.828 -146.761 18.828 432.243 73.0886 -146.761 73.0886 422.769 GPRESSURE: 45571500 356.552 -187.337 30.5874 82.6855 484.671 -15.3631 -70.8358 124.333 280.996 PRESSAVG: 45571500 -26.1778 -14.2945 12.9435 -14.2945 -7.47603 -53.3225 12.9435 -53.3225 -4.70919 GPRESSAVG: 45571500 -25.647 -14.167 11.4719 -13.8118 -7.31345 -52.762 13.2694 -54.4257 -4.17256 TIMING: 45571500 CPU: 39259.7, 0.00830956/step Wall: 39259.7, 0.00830956/step, 10.2219 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45571500 1871.5907 10232.8759 6819.8149 79.7849 -67626.5880 -648.5360 0.0000 0.0000 22105.6480 -27165.4097 312.3861 -49271.0577 -26994.9378 310.1701 363.2681 374.0729 312053.3049 -12.7877 -12.3777 LDB: ============= START OF LOAD BALANCING ============== 39261.9 LDB: ============== END OF LOAD BALANCING =============== 39261.9 LDB: =============== DONE WITH MIGRATION ================ 39261.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39262.2 LDB: Largest compute 952 load 0.043761 is 14.7% of average load 0.296851 LDB: Average compute 0.010195 is 3.4% of average load 0.296851 LDB: TIME 39262.2 LOAD: AVG 0.296851 MAX 0.317942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39262.2 LOAD: AVG 0.296851 MAX 0.317942 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39262.2 LOAD: AVG 0.296851 MAX 0.312254 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39262.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39262.2 PRESSURE: 45572000 70.9881 175.322 196.303 175.322 363.459 -215.175 196.303 -215.175 248.901 GPRESSURE: 45572000 287.927 189.482 -44.1023 117.296 343.848 -228.325 198.335 6.09973 168.773 PRESSAVG: 45572000 -22.9854 -5.83943 -37.0259 -5.83943 55.3152 -12.3928 -37.0259 -12.3928 -9.56721 GPRESSAVG: 45572000 -22.612 -6.51563 -37.0535 -7.02223 55.0354 -14.0463 -39.0937 -10.0729 -9.48346 TIMING: 45572000 CPU: 39263.8, 0.00839677/step Wall: 39263.8, 0.00839677/step, 10.328 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45572000 1830.7052 10485.3480 6836.0416 82.7300 -67983.1723 -459.4209 0.0000 0.0000 22106.6516 -27101.1166 312.4003 -49207.7683 -26929.0137 311.1790 227.7827 266.8494 310273.6102 7.5875 7.6466 PRESSURE: 45572500 -336.838 123.273 395.842 123.273 -226 204.94 395.842 204.94 -667.227 GPRESSURE: 45572500 -340.522 130.937 290.747 190.975 -297.547 315.408 275.274 94.5165 -576.032 PRESSAVG: 45572500 10.6465 65.1392 90.199 65.1392 34.0214 -7.91584 90.199 -7.91584 12.7699 GPRESSAVG: 45572500 10.7566 62.8044 89.6055 64.5947 34.2328 -8.41511 90.9006 -9.09437 13.3019 TIMING: 45572500 CPU: 39268, 0.00833975/step Wall: 39268, 0.00833975/step, 10.2567 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45572500 1880.4378 10373.3776 6810.8668 77.7414 -67914.3224 -567.8039 0.0000 0.0000 22106.9119 -27232.7908 312.4039 -49339.7027 -27057.4539 311.1927 -410.0214 -404.7004 312115.3711 19.1459 19.4304 PRESSURE: 45573000 -401.59 -196.354 62.1224 -196.354 139.098 -145.584 62.1224 -145.584 266.893 GPRESSURE: 45573000 -249.525 -38.586 136.953 -21.6479 113.114 -69.4395 -46.7896 -123.109 267.502 PRESSAVG: 45573000 -33.7395 22.5335 15.3157 22.5335 72.4923 1.3443 15.3157 1.3443 6.37341 GPRESSAVG: 45573000 -35.1657 22.3374 13.8283 22.3759 71.4729 0.544087 15.3651 0.721406 6.31738 TIMING: 45573000 CPU: 39272.2, 0.008375/step Wall: 39272.2, 0.008375/step, 10.2989 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45573000 1922.2735 10354.2103 6842.8621 81.2403 -67462.6619 -706.7400 0.0000 0.0000 21932.0381 -27036.7775 309.9327 -48968.8156 -26866.3227 311.4063 1.4669 43.6968 311714.1984 15.0421 14.2082 LDB: ============= START OF LOAD BALANCING ============== 39275.3 LDB: ============== END OF LOAD BALANCING =============== 39275.3 LDB: =============== DONE WITH MIGRATION ================ 39275.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39275.6 LDB: Largest compute 952 load 0.045230 is 15.3% of average load 0.296368 LDB: Average compute 0.010183 is 3.4% of average load 0.296368 LDB: TIME 39275.6 LOAD: AVG 0.296368 MAX 0.318825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39275.6 LOAD: AVG 0.296368 MAX 0.318825 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39275.6 LOAD: AVG 0.296368 MAX 0.3124 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39275.6 LDB: =============== DONE WITH MIGRATION ================ 39275.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45573500 409.337 -109.413 -226.37 -109.413 527.119 -9.81322 -226.37 -9.81322 -187.851 GPRESSURE: 45573500 311.943 -260.446 -179.058 -139.442 465.799 -36.9455 -131.891 25.8083 31.3555 PRESSAVG: 45573500 73.653 73.4727 16.6473 73.4727 3.27352 16.1703 16.6473 16.1703 28.4585 GPRESSAVG: 45573500 75.154 71.877 16.6542 74.3745 3.93251 16.0705 17.8686 15.6978 27.2474 TIMING: 45573500 CPU: 39276.4, 0.00834528/step Wall: 39276.4, 0.00834528/step, 10.2612 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45573500 1850.7703 10478.2163 6876.0012 97.0510 -67564.7052 -560.2990 0.0000 0.0000 22045.5118 -26777.4535 311.5363 -48822.9653 -26622.1277 312.0617 249.5349 269.6990 311517.4637 35.1283 35.4446 PRESSURE: 45574000 100.998 45.3582 174.162 45.3582 172.413 -30.818 174.162 -30.818 30.2437 GPRESSURE: 45574000 238.6 105.197 181.311 243.097 -20.0519 104.676 370.101 -52.8423 96.7369 PRESSAVG: 45574000 11.5991 9.23314 -5.19395 9.23314 -30.6401 -10.9674 -5.19395 -10.9674 -5.861 GPRESSAVG: 45574000 9.8599 10.5521 -5.91256 10.782 -28.1847 -9.45445 -6.83757 -12.1748 -6.3027 TIMING: 45574000 CPU: 39280.6, 0.00839333/step Wall: 39280.6, 0.00839333/step, 10.3191 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45574000 1892.0254 10444.5012 6849.7665 104.2530 -67670.7642 -597.0890 0.0000 0.0000 22032.1118 -26945.1954 311.3469 -48977.3072 -26770.5899 312.1296 101.2184 105.0949 311243.2309 -8.3006 -8.2092 PRESSURE: 45574500 348.874 49.047 -306.761 49.047 269.715 213.504 -306.761 213.504 593.072 GPRESSURE: 45574500 414.089 310.783 -328.266 35.4846 343.368 216.31 -152.096 39.2933 509.389 PRESSAVG: 45574500 -70.9771 -2.50222 -0.877821 -2.50222 13.3496 50.4372 -0.877821 50.4372 29.9934 GPRESSAVG: 45574500 -69.3546 -5.34609 -0.975815 -2.45118 15.211 50.2727 -0.128092 52.1826 28.7413 TIMING: 45574500 CPU: 39284.8, 0.00835266/step Wall: 39284.8, 0.00835266/step, 10.268 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45574500 1872.9975 10247.5079 6872.0540 79.6611 -67556.7233 -650.6902 0.0000 0.0000 22012.6070 -27122.5861 311.0713 -49135.1931 -26949.4622 311.9014 403.8869 422.2822 311060.7488 -9.2114 -8.4674 LDB: ============= START OF LOAD BALANCING ============== 39288.6 LDB: ============== END OF LOAD BALANCING =============== 39288.6 LDB: =============== DONE WITH MIGRATION ================ 39288.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39289 LDB: Largest compute 952 load 0.041577 is 14.0% of average load 0.297033 LDB: Average compute 0.010204 is 3.4% of average load 0.297033 LDB: TIME 39289 LOAD: AVG 0.297033 MAX 0.327702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39289 LOAD: AVG 0.297033 MAX 0.327702 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39289 LOAD: AVG 0.297033 MAX 0.31273 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39289 LDB: =============== DONE WITH MIGRATION ================ 39289 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45575000 WRITING COORDINATES TO RESTART FILE AT STEP 45575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45575000 207.683 210.75 232.529 210.75 -64.3018 123.959 232.529 123.959 -504.849 GPRESSURE: 45575000 5.14802 348.791 249.453 84.6659 -98.0103 143.91 201.325 -97.3863 -224.424 PRESSAVG: 45575000 -38.7055 21.1263 7.75122 21.1263 82.826 -7.3642 7.75122 -7.3642 -20.4987 GPRESSAVG: 45575000 -38.9072 19.502 7.81518 23.2287 81.7951 -8.43512 8.39005 -5.5109 -19.2947 TIMING: 45575000 CPU: 39288.9, 0.00836645/step Wall: 39288.9, 0.00836645/step, 10.2838 hours remaining, 3851.671875 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: 45575000 1901.5224 10251.0491 6919.8217 88.9654 -67844.2610 -564.3516 0.0000 0.0000 22126.3536 -27120.9004 312.6787 -49247.2540 -26947.6458 310.9565 -120.4892 -105.7619 312087.5532 7.8739 7.8644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45575000 PRESSURE: 45575500 -4.97467 -88.6808 -115.082 -88.6808 -214.527 2.28871 -115.082 2.28871 -37.9672 GPRESSURE: 45575500 -172.232 -78.845 -182.283 -24.2968 -46.6491 81.8868 -50.3416 -17.9221 27.5801 PRESSAVG: 45575500 8.24262 10.4687 68.929 10.4687 6.75558 -15.2241 68.929 -15.2241 -0.728686 GPRESSAVG: 45575500 8.48383 10.7327 69.0426 12.4435 7.34958 -15.2007 68.9015 -15.4135 -0.497697 TIMING: 45575500 CPU: 39293.2, 0.00845624/step Wall: 39293.2, 0.00845624/step, 10.393 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45575500 1830.7274 10240.7750 6789.8658 80.8093 -67983.8532 -555.8629 0.0000 0.0000 22073.9176 -27523.6210 311.9377 -49597.5386 -27347.8592 309.4672 -85.8231 -63.7670 311779.0747 4.7565 5.1119 PRESSURE: 45576000 -352.863 419.248 167.226 419.248 -506.6 -39.651 167.226 -39.651 -172.036 GPRESSURE: 45576000 -302.055 363.652 190.435 403.142 -497.934 -1.23714 311.276 -225.583 -189.746 PRESSAVG: 45576000 59.39 3.34204 1.66182 3.34204 -19.5158 9.59629 1.66182 9.59629 -20.4559 GPRESSAVG: 45576000 59.0171 3.87434 1.4213 3.03984 -20.3731 10.5717 0.536952 8.64522 -21.2902 TIMING: 45576000 CPU: 39297.3, 0.0083689/step Wall: 39297.3, 0.0083689/step, 10.2845 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45576000 1831.0432 10416.9587 6815.3506 86.2256 -67579.1344 -788.5042 0.0000 0.0000 21635.1903 -27582.8702 305.7378 -49218.0605 -27427.6925 308.1404 -343.8330 -329.9114 311291.4091 6.4728 5.7846 LDB: ============= START OF LOAD BALANCING ============== 39302.1 LDB: ============== END OF LOAD BALANCING =============== 39302.1 LDB: =============== DONE WITH MIGRATION ================ 39302.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39302.4 LDB: Largest compute 952 load 0.039318 is 13.2% of average load 0.297039 LDB: Average compute 0.010221 is 3.4% of average load 0.297039 LDB: TIME 39302.4 LOAD: AVG 0.297039 MAX 0.322456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39302.4 LOAD: AVG 0.297039 MAX 0.322456 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39302.4 LOAD: AVG 0.297039 MAX 0.313079 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39302.4 LDB: =============== DONE WITH MIGRATION ================ 39302.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45576500 24.3007 -235.782 174.599 -235.782 633.488 -74.0727 174.599 -74.0727 263.583 GPRESSURE: 45576500 0.169139 -201.909 106.362 -241.331 500.705 5.77565 82.1294 -53.2367 413.811 PRESSAVG: 45576500 -4.21772 -12.0849 -9.73483 -12.0849 20.1092 33.3482 -9.73483 33.3482 -23.5088 GPRESSAVG: 45576500 -4.2688 -11.1449 -10.6958 -12.0327 19.4791 35.0794 -9.1039 33.6957 -23.2575 TIMING: 45576500 CPU: 39301.6, 0.00841744/step Wall: 39301.6, 0.00841744/step, 10.3429 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45576500 1894.9925 10386.1245 6818.6238 97.9917 -67858.7885 -525.6882 0.0000 0.0000 21593.4259 -27593.3183 305.1476 -49186.7442 -27430.3652 308.4061 307.1240 304.8954 310968.4805 -2.5391 -2.6824 PRESSURE: 45577000 -187.244 -102.646 -419.703 -102.646 -188.27 -242.878 -419.703 -242.878 -202.806 GPRESSURE: 45577000 -202.653 49.1081 -346.39 -268.137 -132.25 -212.121 -279.484 -310.447 -153.174 PRESSAVG: 45577000 -74.7027 -73.4949 -18.4641 -73.4949 60.0195 0.611936 -18.4641 0.611936 3.84173 GPRESSAVG: 45577000 -72.911 -74.7134 -17.5656 -72.5955 60.3686 0.599332 -17.156 0.716245 4.2331 TIMING: 45577000 CPU: 39305.8, 0.00843474/step Wall: 39305.8, 0.00843474/step, 10.363 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45577000 1861.0871 10365.4011 6783.6235 94.7937 -67924.2810 -652.8991 0.0000 0.0000 21870.5299 -27601.7448 309.0635 -49472.2746 -27413.9513 309.2715 -192.7734 -162.6922 310965.7907 -3.6138 -2.7698 PRESSURE: 45577500 108.489 43.4905 -158.852 43.4905 537.746 8.72754 -158.852 8.72754 -143.845 GPRESSURE: 45577500 116.459 -37.9213 -75.8208 -55.0082 314.817 70.1415 -216.903 -136.402 166.861 PRESSAVG: 45577500 -46.6106 -48.1598 21.2146 -48.1598 30.2068 47.1019 21.2146 47.1019 22.5071 GPRESSAVG: 45577500 -47.9826 -48.9319 21.2156 -48.1535 27.2749 46.8823 19.5902 46.8862 24.8797 TIMING: 45577500 CPU: 39310, 0.00837054/step Wall: 39310, 0.00837054/step, 10.283 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45577500 1924.7198 10277.5744 6815.8530 87.5520 -68026.0276 -532.8313 0.0000 0.0000 21964.3784 -27488.7813 310.3897 -49453.1597 -27322.1580 309.5675 167.4635 199.3786 311428.1080 2.0344 1.3907 LDB: ============= START OF LOAD BALANCING ============== 39315.5 LDB: ============== END OF LOAD BALANCING =============== 39315.5 LDB: =============== DONE WITH MIGRATION ================ 39315.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39315.9 LDB: Largest compute 952 load 0.040764 is 13.7% of average load 0.298466 LDB: Average compute 0.010248 is 3.4% of average load 0.298466 LDB: TIME 39315.9 LOAD: AVG 0.298466 MAX 0.327818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39315.9 LOAD: AVG 0.298466 MAX 0.327818 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39315.9 LOAD: AVG 0.298466 MAX 0.314366 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39315.9 LDB: =============== DONE WITH MIGRATION ================ 39315.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45578000 207.1 98.7138 -230.682 98.7138 334.315 -28.994 -230.682 -28.994 232.577 GPRESSURE: 45578000 239.785 253.654 -250.631 154.22 252.971 -86.9161 -299.106 167.845 324.678 PRESSAVG: 45578000 31.072 -2.32693 -17.2372 -2.32693 -25.6496 -0.0705374 -17.2372 -0.0705374 9.80891 GPRESSAVG: 45578000 30.1841 0.68657 -16.6149 -1.83489 -26.2605 -0.922271 -17.9041 0.081844 10.3402 TIMING: 45578000 CPU: 39314.1, 0.00836305/step Wall: 39314.1, 0.00836305/step, 10.2726 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45578000 1840.3603 10251.7887 6841.3013 85.7732 -68021.5317 -578.6512 0.0000 0.0000 22177.7732 -27403.1862 313.4053 -49580.9594 -27227.7332 309.6241 257.9975 272.4782 310503.1834 5.0771 4.7546 PRESSURE: 45578500 687.178 262.257 471.673 262.257 282.136 -99.3791 471.673 -99.3791 523.127 GPRESSURE: 45578500 683.412 264.778 430.437 168.666 297.985 -194.784 377.939 34.9562 557.159 PRESSAVG: 45578500 -26.6789 -44.8348 90.1881 -44.8348 32.8336 -25.278 90.1881 -25.278 16.0039 GPRESSAVG: 45578500 -26.8253 -45.9418 89.5839 -43.9787 33.6361 -25.8323 90.8693 -26.9507 15.3205 TIMING: 45578500 CPU: 39318.3, 0.00833589/step Wall: 39318.3, 0.00833589/step, 10.2381 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45578500 1845.9121 10456.4392 6834.2451 90.3690 -68063.5581 -531.0838 0.0000 0.0000 22012.5708 -27355.1058 311.0708 -49367.6766 -27184.8089 309.7829 497.4805 512.8520 310618.1096 7.3862 7.3771 PRESSURE: 45579000 395.422 -114.352 -55.3095 -114.352 794.906 211.227 -55.3095 211.227 1097.55 GPRESSURE: 45579000 464.972 -134.914 -126.358 -150.198 852.248 171.174 -37.1109 114.666 983.169 PRESSAVG: 45579000 -18.0907 -72.5014 76.949 -72.5014 21.0327 -68.1287 76.949 -68.1287 4.24757 GPRESSAVG: 45579000 -18.7749 -71.721 75.4402 -73.5777 22.3036 -66.9651 77.7788 -68.4623 3.55858 TIMING: 45579000 CPU: 39322.5, 0.00833744/step Wall: 39322.5, 0.00833744/step, 10.2388 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45579000 1852.6188 10323.5233 6797.8084 72.4643 -68188.5731 -306.6870 0.0000 0.0000 21911.4137 -27537.4316 309.6413 -49448.8453 -27355.0705 309.3428 762.6253 766.7965 309533.3976 2.3965 2.3624 PRESSURE: 45579500 -250.011 -212.748 -84.1812 -212.748 -678.009 -153.691 -84.1812 -153.691 50.5476 GPRESSURE: 45579500 -276.97 -114.083 -24.966 -343.628 -532.026 58.3877 116.303 -124.25 39.0788 PRESSAVG: 45579500 8.5993 -8.01159 -21.2658 -8.01159 69.3519 -23.5682 -21.2658 -23.5682 13.8633 GPRESSAVG: 45579500 7.41979 -9.08358 -21.4179 -6.84086 70.4674 -24.3719 -20.0955 -23.5709 13.7453 TIMING: 45579500 CPU: 39326.6, 0.00833084/step Wall: 39326.6, 0.00833083/step, 10.2296 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45579500 1850.0009 10405.5092 6817.8517 79.0615 -67571.9768 -765.5713 0.0000 0.0000 21777.1542 -27407.9706 307.7440 -49185.1247 -27238.5298 309.5673 -292.4907 -256.6392 311751.0213 30.6048 30.5442 LDB: ============= START OF LOAD BALANCING ============== 39328.9 LDB: ============== END OF LOAD BALANCING =============== 39328.9 LDB: =============== DONE WITH MIGRATION ================ 39328.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39329.2 LDB: Largest compute 952 load 0.039331 is 13.2% of average load 0.298053 LDB: Average compute 0.010227 is 3.4% of average load 0.298053 LDB: TIME 39329.2 LOAD: AVG 0.298053 MAX 0.318151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39329.2 LOAD: AVG 0.298053 MAX 0.318151 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39329.2 LOAD: AVG 0.298053 MAX 0.314271 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39329.2 LDB: =============== DONE WITH MIGRATION ================ 39329.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45580000 WRITING COORDINATES TO RESTART FILE AT STEP 45580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45580000 718.944 382.726 -92.6335 382.726 77.4694 -32.325 -92.6335 -32.325 -41.8409 GPRESSURE: 45580000 671.175 373.565 -209.945 55.8122 98.0199 -189.59 -121.728 -98.6864 56.2377 PRESSAVG: 45580000 -7.88632 -60.5856 45.1607 -60.5856 26.174 78.386 45.1607 78.386 -5.31766 GPRESSAVG: 45580000 -7.52229 -59.3411 44.6925 -62.5654 25.9664 77.9043 43.2869 74.9665 -6.50751 TIMING: 45580000 CPU: 39330.9, 0.00842493/step Wall: 39330.9, 0.00842493/step, 10.3439 hours remaining, 3851.671875 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: 45580000 1846.4801 10387.5215 6790.7091 94.5039 -67443.7248 -721.2278 0.0000 0.0000 21976.2790 -27069.4590 310.5579 -49045.7380 -26889.8026 311.0175 251.5241 275.1443 310936.5968 4.3233 3.9789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45580000 PRESSURE: 45580500 119.21 -62.7686 225.511 -62.7686 -126.344 63.3115 225.511 63.3115 -333.531 GPRESSURE: 45580500 4.0123 211.635 215.679 -49.5534 97.4576 109.479 231.817 66.869 -364.599 PRESSAVG: 45580500 -4.55098 -56.1726 1.84902 -56.1726 -2.37237 -6.22943 1.84902 -6.22943 -14.5805 GPRESSAVG: 45580500 -4.75449 -56.4902 0.838532 -55.0206 -0.698394 -5.25175 1.72575 -6.54939 -15.1004 TIMING: 45580500 CPU: 39335.1, 0.00840026/step Wall: 39335.1, 0.00840026/step, 10.3125 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45580500 1895.7136 10309.4677 6836.6348 95.5783 -67776.7507 -518.0679 0.0000 0.0000 21859.6547 -27297.7695 308.9098 -49157.4243 -27129.9504 310.8174 -113.5550 -87.7097 310960.0387 -7.1679 -6.8511 PRESSURE: 45581000 317.472 -146.255 -6.70743 -146.255 -419.364 171.169 -6.70743 171.169 221.604 GPRESSURE: 45581000 240.428 -317.011 31.1192 -149.643 -187.88 66.6687 241.186 128.285 129.701 PRESSAVG: 45581000 9.36458 35.9992 57.848 35.9992 11.092 42.8045 57.848 42.8045 18.7786 GPRESSAVG: 45581000 7.77106 36.2203 58.4503 37.2686 10.857 41.1671 57.6261 43.4304 18.213 TIMING: 45581000 CPU: 39339.2, 0.00832833/step Wall: 39339.2, 0.00832833/step, 10.223 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45581000 1905.4815 10143.8678 6793.9672 80.1576 -67885.4012 -558.0649 0.0000 0.0000 21973.1068 -27546.8852 310.5131 -49519.9920 -27371.6964 309.6504 39.9040 60.7497 310297.2514 13.0784 12.2804 LDB: ============= START OF LOAD BALANCING ============== 39342.3 LDB: ============== END OF LOAD BALANCING =============== 39342.3 LDB: =============== DONE WITH MIGRATION ================ 39342.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39342.6 LDB: Largest compute 134 load 0.039508 is 13.3% of average load 0.297740 LDB: Average compute 0.010229 is 3.4% of average load 0.297740 LDB: TIME 39342.6 LOAD: AVG 0.29774 MAX 0.319388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39342.6 LOAD: AVG 0.29774 MAX 0.319388 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39342.6 LOAD: AVG 0.29774 MAX 0.313157 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39342.6 LDB: =============== DONE WITH MIGRATION ================ 39342.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45581500 -235.011 1.18869 -174.399 1.18869 -541.452 309.09 -174.399 309.09 730.108 GPRESSURE: 45581500 -122.988 -38.6626 -259.12 -35.4701 -456.729 330.145 -12.498 327.287 575.672 PRESSAVG: 45581500 39.3653 43.0482 16.1554 43.0482 -50.9459 25.2861 16.1554 25.2861 -14.3274 GPRESSAVG: 45581500 38.8015 43.307 17.6724 44.7456 -50.1564 26.5826 14.9252 24.7661 -12.5922 TIMING: 45581500 CPU: 39343.4, 0.00840826/step Wall: 39343.4, 0.00840826/step, 10.32 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45581500 1850.3235 10355.7574 6841.0011 85.9503 -67865.0996 -732.7429 0.0000 0.0000 21962.9368 -27501.8734 310.3694 -49464.8103 -27334.0918 310.2269 -15.4514 -1.3484 310110.1399 -8.6360 -7.9824 PRESSURE: 45582000 92.7645 -20.3796 -58.3326 -20.3796 29.2261 61.1108 -58.3326 61.1108 49.6172 GPRESSURE: 45582000 155.36 -206.919 28.3741 -91.7603 -5.61616 144.275 163.077 -45.6325 142.244 PRESSAVG: 45582000 -15.8613 -16.4127 -18.8153 -16.4127 64.5141 -44.0412 -18.8153 -44.0412 24.316 GPRESSAVG: 45582000 -17.3886 -16.7771 -19.3341 -17.2343 63.7603 -44.3161 -18.2581 -44.6815 23.8332 TIMING: 45582000 CPU: 39347.6, 0.00834665/step Wall: 39347.6, 0.00834665/step, 10.2432 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45582000 1880.6300 10284.4058 6833.8203 69.3915 -67873.1015 -572.3527 0.0000 0.0000 21779.4355 -27597.7711 307.7762 -49377.2066 -27438.1107 308.9212 57.2026 97.3290 310965.4463 24.3229 23.4016 PRESSURE: 45582500 442.594 -102.897 33.9694 -102.897 -171.18 109.295 33.9694 109.295 -542.614 GPRESSURE: 45582500 277.381 -112.364 123.981 -5.78696 -94.6326 144.529 -40.7291 42.646 -364.531 PRESSAVG: 45582500 40.1045 14.7509 55.0194 14.7509 -22.823 -16.8044 55.0194 -16.8044 6.06545 GPRESSAVG: 45582500 39.4802 13.7821 57.3683 15.3983 -21.9949 -17.9674 56.3791 -14.6529 7.09768 TIMING: 45582500 CPU: 39351.8, 0.00834187/step Wall: 39351.8, 0.00834186/step, 10.2362 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45582500 1871.0894 10334.8684 6845.9338 73.6288 -68283.8105 -285.9625 0.0000 0.0000 22005.4780 -27438.7746 310.9705 -49444.2526 -27261.4232 309.0892 -90.4001 -60.5942 311028.1848 7.7823 8.1943 LDB: ============= START OF LOAD BALANCING ============== 39355.7 LDB: ============== END OF LOAD BALANCING =============== 39355.7 LDB: =============== DONE WITH MIGRATION ================ 39355.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39356 LDB: Largest compute 952 load 0.040163 is 13.5% of average load 0.297422 LDB: Average compute 0.010207 is 3.4% of average load 0.297422 LDB: TIME 39356 LOAD: AVG 0.297422 MAX 0.324981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39356 LOAD: AVG 0.297422 MAX 0.324981 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39356 LOAD: AVG 0.297422 MAX 0.313595 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39356 LDB: =============== DONE WITH MIGRATION ================ 39356 Info: useSync: 1 useProxySync: 0 PRESSURE: 45583000 254.474 132.916 -253.042 132.916 -474.003 -373.058 -253.042 -373.058 -264.516 GPRESSURE: 45583000 368.588 108.047 -147.299 357.619 -434.363 -416.094 -160.751 -431.89 -353.859 PRESSAVG: 45583000 75.1284 -12.3642 -11.9994 -12.3642 -66.8274 -34.6011 -11.9994 -34.6011 -8.97639 GPRESSAVG: 45583000 75.2072 -13.7878 -14.2632 -13.0781 -68.3106 -34.8886 -11.8198 -34.7411 -10.5589 TIMING: 45583000 CPU: 39356, 0.00841786/step Wall: 39356, 0.00841786/step, 10.3282 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45583000 1899.7824 10393.7039 6909.2408 85.2441 -67956.6522 -605.0322 0.0000 0.0000 21887.3290 -27386.3843 309.3009 -49273.7132 -27220.6732 308.8803 -161.3483 -139.8780 311141.1954 -0.2251 -1.2208 PRESSURE: 45583500 116.393 45.2466 -381.433 45.2466 -565.636 -174.813 -381.433 -174.813 -412.722 GPRESSURE: 45583500 78.6398 84.549 -283.754 29.4062 -469.38 -227.718 -243.376 -47.4243 -331.872 PRESSAVG: 45583500 70.7526 -60.2362 28.9939 -60.2362 -43.0347 -12.4144 28.9939 -12.4144 -11.5205 GPRESSAVG: 45583500 69.6871 -59.4144 28.0678 -60.2543 -41.7626 -11.3079 28.1717 -11.046 -12.0807 TIMING: 45583500 CPU: 39360.2, 0.00840127/step Wall: 39360.2, 0.00840126/step, 10.3067 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45583500 1899.4776 10340.9339 6868.3358 81.3153 -67835.1134 -602.3267 0.0000 0.0000 21833.2284 -27414.1491 308.5364 -49247.3775 -27240.6821 309.4967 -287.3218 -240.8707 310988.1487 5.3991 5.2812 PRESSURE: 45584000 -151.088 -383.52 13.0703 -383.52 -284.407 153.102 13.0703 153.102 -185.856 GPRESSURE: 45584000 -182.017 -364.906 -158.46 -288.055 -215.422 214.4 -104.6 -183.51 -179.008 PRESSAVG: 45584000 -16.3799 -8.44499 31.7365 -8.44499 -53.1642 5.63673 31.7365 5.63673 18.069 GPRESSAVG: 45584000 -16.2843 -9.63505 32.3536 -10.4915 -52.6426 5.12495 33.1425 4.06194 17.5704 TIMING: 45584000 CPU: 39364.4, 0.00843007/step Wall: 39364.4, 0.00843007/step, 10.3409 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45584000 1848.8678 10442.5492 6828.3764 91.0071 -67773.3034 -694.9139 0.0000 0.0000 21750.0743 -27507.3427 307.3613 -49257.4170 -27337.1932 309.9173 -207.1169 -192.1491 310718.8614 -17.1583 -17.1188 LDB: ============= START OF LOAD BALANCING ============== 39369.1 LDB: ============== END OF LOAD BALANCING =============== 39369.1 LDB: =============== DONE WITH MIGRATION ================ 39369.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39369.5 LDB: Largest compute 952 load 0.039801 is 13.3% of average load 0.298293 LDB: Average compute 0.010273 is 3.4% of average load 0.298293 LDB: TIME 39369.5 LOAD: AVG 0.298293 MAX 0.326767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39369.5 LOAD: AVG 0.298293 MAX 0.326767 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39369.5 LOAD: AVG 0.298293 MAX 0.313876 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39369.5 LDB: =============== DONE WITH MIGRATION ================ 39369.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45584500 -353.826 -41.3198 -182.787 -41.3198 -143.5 -210.092 -182.787 -210.092 -192.319 GPRESSURE: 45584500 -287.379 70.144 -163.857 -133.796 -141.803 -244.726 31.5624 -186.848 -254.184 PRESSAVG: 45584500 -2.47838 -34.9597 16.8774 -34.9597 15.1957 -57.8759 16.8774 -57.8759 13.4198 GPRESSAVG: 45584500 -3.64174 -37.379 17.4889 -36.507 14.3081 -57.403 16.8381 -55.6657 11.5035 TIMING: 45584500 CPU: 39368.6, 0.0084181/step Wall: 39368.6, 0.0084181/step, 10.325 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45584500 1918.2637 10372.6508 6870.5355 65.5394 -67753.1287 -748.5709 0.0000 0.0000 21836.7537 -27437.9565 308.5862 -49274.7102 -27259.1588 310.6405 -229.8817 -227.7887 310285.9920 8.7124 7.3899 WRITING COORDINATES TO DCD FILE AT STEP 45585000 WRITING COORDINATES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45585000 393.108 -8.55977 -309.36 -8.55977 -67.9582 -181.388 -309.36 -181.388 -622.494 GPRESSURE: 45585000 287.873 -91.2986 -239.207 -250.142 100.601 -141.438 -357.545 -396.352 -590.347 PRESSAVG: 45585000 40.8039 -1.91436 15.5955 -1.91436 -62.9164 -50.8035 15.5955 -50.8035 -13.2881 GPRESSAVG: 45585000 38.2171 -1.8681 15.3712 -4.61048 -63.5503 -53.1638 19.3472 -52.1187 -12.6139 TIMING: 45585000 CPU: 39372.8, 0.0084842/step Wall: 39372.8, 0.0084842/step, 10.4049 hours remaining, 3851.671875 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: 45585000 1805.5929 10409.7006 6834.5704 83.3841 -67820.7810 -733.5317 0.0000 0.0000 22050.6411 -27370.4235 311.6087 -49421.0646 -27204.5380 310.8930 -99.1149 -67.2912 311620.8200 -11.8002 -12.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45585000 PRESSURE: 45585500 -102.618 -190.838 -224.707 -190.838 -185.536 298.693 -224.707 298.693 634.952 GPRESSURE: 45585500 -98.7856 41.3453 -247.2 -131.414 -126.133 362.633 -290.971 450.387 659.09 PRESSAVG: 45585500 55.1199 47.699 -11.2581 47.699 -59.0692 15.914 -11.2581 15.914 10.1751 GPRESSAVG: 45585500 53.9008 48.4651 -12.6319 50.0914 -58.407 16.4271 -11.2958 16.0773 9.17457 TIMING: 45585500 CPU: 39377, 0.00838175/step Wall: 39377, 0.00838175/step, 10.2781 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45585500 1872.2918 10362.9583 6804.0756 78.9894 -67706.6313 -627.5261 0.0000 0.0000 21912.8778 -27302.9644 309.6619 -49215.8423 -27126.1684 311.0423 115.5993 144.7239 309571.8637 2.0752 1.5561 LDB: ============= START OF LOAD BALANCING ============== 39382.6 LDB: ============== END OF LOAD BALANCING =============== 39382.6 LDB: =============== DONE WITH MIGRATION ================ 39382.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39383 LDB: Largest compute 952 load 0.039644 is 13.3% of average load 0.298220 LDB: Average compute 0.010250 is 3.4% of average load 0.298220 LDB: TIME 39383 LOAD: AVG 0.29822 MAX 0.318755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39383 LOAD: AVG 0.29822 MAX 0.318755 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39383 LOAD: AVG 0.29822 MAX 0.314353 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39383 LDB: =============== DONE WITH MIGRATION ================ 39383 Info: useSync: 1 useProxySync: 0 PRESSURE: 45586000 417.958 459.147 303.91 459.147 161.922 -188.099 303.91 -188.099 115.14 GPRESSURE: 45586000 372.776 271.607 437.796 434.923 279.589 -215.435 154.759 -139.791 118.157 PRESSAVG: 45586000 -12.5864 26.0897 22.5727 26.0897 86.9664 -47.9002 22.5727 -47.9002 8.14185 GPRESSAVG: 45586000 -13.8677 24.2471 22.7804 25.2202 88.153 -47.9879 22.0157 -45.9493 11.2114 TIMING: 45586000 CPU: 39381.2, 0.00841611/step Wall: 39381.2, 0.00841612/step, 10.3191 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45586000 1883.2006 10305.5623 6812.2459 83.4641 -68033.2445 -480.8140 0.0000 0.0000 21885.7571 -27543.8286 309.2787 -49429.5857 -27368.9659 310.5082 231.6737 256.8408 309040.8525 27.5073 28.4989 PRESSURE: 45586500 -92.1967 78.9596 40.1869 78.9596 287.526 -136.657 40.1869 -136.657 229.82 GPRESSURE: 45586500 -30.6903 139.622 -38.2568 -101.137 354.015 -80.7093 72.296 -144.482 179.736 PRESSAVG: 45586500 -24.5954 33.0966 -15.2958 33.0966 -24.5811 20.7437 -15.2958 20.7437 0.65128 GPRESSAVG: 45586500 -23.5682 34.8615 -16.9967 32.5309 -26.6698 21.8585 -13.6427 21.2524 -1.60764 TIMING: 45586500 CPU: 39385.5, 0.00842524/step Wall: 39385.5, 0.00842524/step, 10.3291 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45586500 1868.4443 10268.3101 6823.3402 75.5023 -67798.3284 -614.5944 0.0000 0.0000 22087.2305 -27290.0954 312.1258 -49377.3260 -27123.7968 310.2530 141.7165 167.6870 310398.4527 -16.1750 -17.2819 PRESSURE: 45587000 -416.292 -27.323 -363.979 -27.323 -473.845 179.698 -363.979 179.698 -134.932 GPRESSURE: 45587000 -446.736 153.138 -253.925 18.9209 -334.771 117.582 -377.687 165.062 -225.997 PRESSAVG: 45587000 11.8399 -8.73572 -5.43656 -8.73572 3.39377 79.0059 -5.43656 79.0059 20.8816 GPRESSAVG: 45587000 10.4055 -7.55377 -4.97561 -6.872 3.1758 80.7581 -6.17268 77.3751 21.2814 TIMING: 45587000 CPU: 39389.7, 0.00840748/step Wall: 39389.7, 0.00840748/step, 10.3062 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45587000 1912.8348 10430.3199 6796.8712 92.2335 -67798.5905 -731.4061 0.0000 0.0000 22058.6505 -27239.0868 311.7219 -49297.7373 -27067.4686 310.2775 -341.6893 -335.8345 309882.2304 12.0384 11.6209 PRESSURE: 45587500 -1.43333 162.524 280.311 162.524 -347.072 -189.031 280.311 -189.031 295.2 GPRESSURE: 45587500 139.793 100.769 294.917 97.7054 -477.685 -97.3765 382.409 -157.402 306.744 PRESSAVG: 45587500 -10.3294 -33.9383 3.2746 -33.9383 -86.7948 15.2439 3.2746 15.2439 -32.5658 GPRESSAVG: 45587500 -10.3982 -34.8875 2.17955 -32.1669 -85.9472 15.5591 4.67132 15.4725 -31.2044 TIMING: 45587500 CPU: 39393.9, 0.00839405/step Wall: 39393.9, 0.00839405/step, 10.2885 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45587500 1831.3250 10347.8568 6810.4659 81.8908 -67525.5994 -847.7119 0.0000 0.0000 21937.7999 -27363.9730 310.0141 -49301.7729 -27190.6603 310.9380 -17.7682 -10.3828 311147.4217 -43.2300 -42.5166 LDB: ============= START OF LOAD BALANCING ============== 39396.1 LDB: ============== END OF LOAD BALANCING =============== 39396.1 LDB: =============== DONE WITH MIGRATION ================ 39396.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39396.4 LDB: Largest compute 3059 load 0.039696 is 13.3% of average load 0.298031 LDB: Average compute 0.010218 is 3.4% of average load 0.298031 LDB: TIME 39396.4 LOAD: AVG 0.298031 MAX 0.324099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39396.4 LOAD: AVG 0.298031 MAX 0.324099 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39396.4 LOAD: AVG 0.298031 MAX 0.314016 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39396.4 LDB: =============== DONE WITH MIGRATION ================ 39396.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45588000 40.5747 -315.018 -587.804 -315.018 332.724 218.893 -587.804 218.893 282.599 GPRESSURE: 45588000 53.9852 -166.4 -548.493 -308.614 287.612 68.9829 -470.467 168.78 350.005 PRESSAVG: 45588000 123.688 36.5139 -23.7289 36.5139 -127.081 56.1674 -23.7289 56.1674 -5.58215 GPRESSAVG: 45588000 123.202 37.3227 -23.5257 35.3849 -128.216 55.765 -25.026 54.8852 -5.77018 TIMING: 45588000 CPU: 39398.1, 0.00844458/step Wall: 39398.1, 0.00844458/step, 10.3493 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45588000 1828.3817 10385.4155 6843.9132 82.0229 -67931.3382 -546.8702 0.0000 0.0000 21904.6331 -27433.8421 309.5454 -49338.4751 -27266.1405 309.3696 218.6325 230.5342 309684.9215 -2.9915 -3.5947 PRESSURE: 45588500 -125.47 -118.035 -110.414 -118.035 682.226 103.008 -110.414 103.008 331.392 GPRESSURE: 45588500 -212.965 -172.738 20.1293 10.8524 760.118 -41.9598 -225.258 113.168 325.321 PRESSAVG: 45588500 -49.3254 20.0082 31.6537 20.0082 37.661 80.5088 31.6537 80.5088 -10.2497 GPRESSAVG: 45588500 -47.9799 19.6232 32.2118 21.3426 34.6499 79.9096 31.6011 80.4958 -8.65915 TIMING: 45588500 CPU: 39402.3, 0.00841853/step Wall: 39402.3, 0.00841853/step, 10.3162 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45588500 1863.1228 10299.6759 6816.4010 80.1135 -67989.9288 -418.2782 0.0000 0.0000 21751.9831 -27596.9108 307.3883 -49348.8938 -27425.8637 308.6457 296.0492 290.8244 311007.2805 -7.3047 -7.3297 PRESSURE: 45589000 -84.107 -329.428 -154.741 -329.428 452.993 518.447 -154.741 518.447 667.731 GPRESSURE: 45589000 -102.297 -323.996 -287.981 -236.914 594.647 548.373 -119.693 329.418 645.38 PRESSAVG: 45589000 13.8612 26.8421 -26.4033 26.8421 -58.7499 43.1491 -26.4033 43.1491 -7.78377 GPRESSAVG: 45589000 14.4374 26.8467 -24.274 25.3804 -59.0123 44.1495 -25.6573 41.4242 -8.8862 TIMING: 45589000 CPU: 39406.5, 0.00835447/step Wall: 39406.5, 0.00835447/step, 10.2365 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45589000 1879.6277 10426.6061 6796.0494 87.3006 -68071.2054 -364.6047 0.0000 0.0000 21968.6362 -27277.5901 310.4499 -49246.2263 -27109.2462 310.5530 345.5392 379.2431 310229.4576 -17.5575 -17.8204 LDB: ============= START OF LOAD BALANCING ============== 39409.5 LDB: ============== END OF LOAD BALANCING =============== 39409.5 LDB: =============== DONE WITH MIGRATION ================ 39409.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39409.9 LDB: Largest compute 952 load 0.038931 is 13.1% of average load 0.296742 LDB: Average compute 0.010235 is 3.4% of average load 0.296742 LDB: TIME 39409.9 LOAD: AVG 0.296742 MAX 0.317169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39409.9 LOAD: AVG 0.296742 MAX 0.317169 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39409.9 LOAD: AVG 0.296742 MAX 0.312698 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39409.9 LDB: =============== DONE WITH MIGRATION ================ 39409.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45589500 -18.7241 336.365 -15.2175 336.365 -119.133 238.924 -15.2175 238.924 -824.157 GPRESSURE: 45589500 63.0345 243.091 70.5723 411.333 -363.354 311.251 -52.4741 250.161 -675.126 PRESSAVG: 45589500 -9.12064 42.4804 -34.0864 42.4804 5.90926 49.9213 -34.0864 49.9213 10.479 GPRESSAVG: 45589500 -9.64283 44.5481 -37.0827 43.4491 7.88413 48.3083 -35.7228 50.0602 8.95239 TIMING: 45589500 CPU: 39410.7, 0.00838332/step Wall: 39410.7, 0.00838332/step, 10.2707 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45589500 1843.7709 10436.2994 6835.4185 96.5643 -67667.2247 -749.2775 0.0000 0.0000 22032.4184 -27172.0308 311.3512 -49204.4492 -27001.0368 310.7907 -320.6712 -325.1488 310743.5914 2.4225 2.3979 WRITING COORDINATES TO DCD FILE AT STEP 45590000 WRITING COORDINATES TO RESTART FILE AT STEP 45590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45590000 -123.562 80.6093 -48.5705 80.6093 -39.052 116.585 -48.5705 116.585 -278.037 GPRESSURE: 45590000 -15.7057 52.6119 -16.4215 163.777 -64.0658 106.819 143.251 87.1643 -336.88 PRESSAVG: 45590000 25.5217 6.64931 17.1747 6.64931 43.6457 26.9896 17.1747 26.9896 8.02886 GPRESSAVG: 45590000 25.6359 7.41999 16.6537 6.66441 42.7158 27.3492 17.933 26.2064 10.5631 TIMING: 45590000 CPU: 39414.9, 0.00843451/step Wall: 39414.9, 0.0084345/step, 10.3323 hours remaining, 3851.671875 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: 45590000 1880.4507 10257.3979 6834.0222 79.8529 -67884.9174 -701.4861 0.0000 0.0000 22052.7352 -27481.9447 311.6383 -49534.6799 -27303.1959 310.3857 -146.8836 -138.8840 308787.6544 25.7321 26.3049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45590000 PRESSURE: 45590500 440.833 98.4834 -258.215 98.4834 503.824 -68.3429 -258.215 -68.3429 31.3504 GPRESSURE: 45590500 370.767 193.819 -256.159 26.9865 687.138 59.3862 -223.033 -111.374 -63.806 PRESSAVG: 45590500 -37.7648 20.5934 -17.7934 20.5934 54.2526 -2.28176 -17.7934 -2.28176 7.19166 GPRESSAVG: 45590500 -36.1411 19.733 -15.6321 20.986 52.8028 -4.33767 -18.2569 -1.2825 5.72541 TIMING: 45590500 CPU: 39419.1, 0.00844001/step Wall: 39419.1, 0.00844001/step, 10.3378 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45590500 1847.1312 10298.6001 6852.0751 74.0385 -67910.3808 -566.0912 0.0000 0.0000 22158.8927 -27245.7344 313.1385 -49404.6271 -27063.5906 310.4553 325.3359 331.3663 308498.4151 7.8932 7.4624 LDB: ============= START OF LOAD BALANCING ============== 39423 LDB: ============== END OF LOAD BALANCING =============== 39423 LDB: =============== DONE WITH MIGRATION ================ 39423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39423.3 LDB: Largest compute 754 load 0.040237 is 13.5% of average load 0.297432 LDB: Average compute 0.010247 is 3.4% of average load 0.297432 LDB: TIME 39423.3 LOAD: AVG 0.297432 MAX 0.326188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39423.3 LOAD: AVG 0.297432 MAX 0.326188 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39423.3 LOAD: AVG 0.297432 MAX 0.313135 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39423.4 LDB: =============== DONE WITH MIGRATION ================ 39423.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45591000 726.969 245.277 -313.625 245.277 292.284 206.884 -313.625 206.884 199.364 GPRESSURE: 45591000 631.86 68.5254 -350.568 8.46066 348.054 158.336 -239.868 198.345 313.327 PRESSAVG: 45591000 -61.6137 -50.9646 -25.4714 -50.9646 40.2533 92.4974 -25.4714 92.4974 9.84186 GPRESSAVG: 45591000 -62.7642 -51.1082 -26.6769 -51.1974 42.0245 94.4502 -24.7457 90.6684 10.3702 TIMING: 45591000 CPU: 39423.3, 0.00840031/step Wall: 39423.3, 0.00840031/step, 10.288 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45591000 1838.6524 10292.3746 6811.2900 83.7346 -67819.4705 -538.9904 0.0000 0.0000 21970.5606 -27361.8487 310.4771 -49332.4093 -27186.9953 310.3874 406.2057 431.0801 310905.5917 -3.8395 -3.4565 PRESSURE: 45591500 -743.56 -315.5 91.7667 -315.5 73.1141 -142.199 91.7667 -142.199 -369.906 GPRESSURE: 45591500 -613.612 -436.59 80.9287 -301.258 -100.924 -13.4354 51.6488 -409.541 -289.208 PRESSAVG: 45591500 -45.3813 10.9284 12.9574 10.9284 83.7678 35.8505 12.9574 35.8505 22.2961 GPRESSAVG: 45591500 -46.0203 10.6193 13.5065 12.2459 84.1548 35.1831 14.3333 37.4241 21.9049 TIMING: 45591500 CPU: 39427.5, 0.00834742/step Wall: 39427.5, 0.00834742/step, 10.2221 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45591500 1888.1600 10438.4092 6815.2931 81.7331 -68067.9094 -502.1913 0.0000 0.0000 21875.8547 -27470.6506 309.1387 -49346.5053 -27301.6001 310.5222 -346.7841 -334.5813 310532.5137 20.2275 20.0131 PRESSURE: 45592000 607.28 92.2052 271.476 92.2052 351.743 -210.464 271.476 -210.464 165.651 GPRESSURE: 45592000 552.285 245.737 113.526 66.8974 454.126 -367.729 178.302 -191.501 200.85 PRESSAVG: 45592000 34.7418 -6.44909 43.3925 -6.44909 29.0352 -25.6764 43.3925 -25.6764 -3.20901 GPRESSAVG: 45592000 32.7303 -4.82922 43.7827 -7.1091 30.2588 -25.4557 42.4678 -24.0313 -3.59433 TIMING: 45592000 CPU: 39431.7, 0.00838198/step Wall: 39431.7, 0.00838198/step, 10.2633 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45592000 1741.2707 10331.3981 6838.2263 95.8850 -68212.5956 -394.5230 0.0000 0.0000 22093.2353 -27507.1031 312.2107 -49600.3384 -27333.9708 309.7494 374.8913 402.4202 309463.7434 20.1893 19.7983 LDB: ============= START OF LOAD BALANCING ============== 39436.4 LDB: ============== END OF LOAD BALANCING =============== 39436.4 LDB: =============== DONE WITH MIGRATION ================ 39436.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39436.7 LDB: Largest compute 952 load 0.038789 is 13.0% of average load 0.297255 LDB: Average compute 0.010222 is 3.4% of average load 0.297255 LDB: TIME 39436.7 LOAD: AVG 0.297255 MAX 0.327622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39436.7 LOAD: AVG 0.297255 MAX 0.327622 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39436.8 LOAD: AVG 0.297255 MAX 0.313437 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39436.8 LDB: =============== DONE WITH MIGRATION ================ 39436.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45592500 84.9555 -246.264 175.056 -246.264 -479.098 74.9233 175.056 74.9233 -457.727 GPRESSURE: 45592500 -76.259 -134.076 130.404 -294.291 -378.143 -78.4455 314.493 105.873 -363.142 PRESSAVG: 45592500 -12.1874 -38.3375 14.2212 -38.3375 42.8096 44.8817 14.2212 44.8817 1.69606 GPRESSAVG: 45592500 -11.7929 -39.9841 13.2803 -38.4214 43.5468 44.7363 14.1846 44.9384 1.61703 TIMING: 45592500 CPU: 39435.9, 0.00842337/step Wall: 39435.9, 0.00842336/step, 10.3128 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45592500 1850.3875 10348.9277 6803.1583 79.4508 -67885.4578 -584.5837 0.0000 0.0000 21973.0462 -27415.0710 310.5122 -49388.1173 -27243.7693 309.5219 -283.9564 -272.5145 310555.0418 10.7728 11.1236 PRESSURE: 45593000 636.239 245.94 -115.294 245.94 310.125 -126.7 -115.294 -126.7 808.472 GPRESSURE: 45593000 531.331 317.033 -194.177 216.815 528.15 -94.5547 21.2625 -27.9523 709.24 PRESSAVG: 45593000 -17.9202 -87.0175 27.9597 -87.0175 9.59173 4.20271 27.9597 4.20271 34.8643 GPRESSAVG: 45593000 -17.665 -87.4068 27.0125 -89.6183 9.60575 3.14387 28.0607 3.31899 36.1819 TIMING: 45593000 CPU: 39440.1, 0.0084931/step Wall: 39440.1, 0.0084931/step, 10.397 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45593000 1890.8620 10290.9994 6820.0138 79.4895 -67896.9315 -350.4139 0.0000 0.0000 22080.4128 -27085.5678 312.0295 -49165.9806 -26912.1315 309.9720 584.9453 589.5736 310133.4771 8.8453 9.3742 PRESSURE: 45593500 621.477 261.594 -456.339 261.594 88.7971 75.1098 -456.339 75.1098 680.913 GPRESSURE: 45593500 830.802 283.317 -233.865 140.191 139.012 168.939 -410.063 76.0924 581.87 PRESSAVG: 45593500 -18.245 -14.9344 -8.12929 -14.9344 26.0022 -0.161499 -8.12929 -0.161499 52.292 GPRESSAVG: 45593500 -17.799 -16.7659 -7.80393 -12.8695 25.7361 -0.0346147 -8.98064 -0.900682 53.7962 TIMING: 45593500 CPU: 39444.3, 0.00840052/step Wall: 39444.3, 0.00840052/step, 10.2825 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45593500 1829.1698 10269.7560 6786.4482 84.3196 -67629.5291 -629.3544 0.0000 0.0000 21895.6605 -27393.5293 309.4186 -49289.1898 -27220.0349 310.8607 463.7290 517.2279 311398.3059 20.0164 20.5778 LDB: ============= START OF LOAD BALANCING ============== 39449.9 LDB: ============== END OF LOAD BALANCING =============== 39449.9 LDB: =============== DONE WITH MIGRATION ================ 39449.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39450.3 LDB: Largest compute 952 load 0.039414 is 13.3% of average load 0.296867 LDB: Average compute 0.010197 is 3.4% of average load 0.296867 LDB: TIME 39450.3 LOAD: AVG 0.296867 MAX 0.321061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39450.3 LOAD: AVG 0.296867 MAX 0.321061 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39450.3 LOAD: AVG 0.296867 MAX 0.312841 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39450.3 LDB: =============== DONE WITH MIGRATION ================ 39450.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45594000 222.419 -167.645 -191.042 -167.645 167.901 -259.521 -191.042 -259.521 -76.6298 GPRESSURE: 45594000 198.13 -201.446 -185.31 -59.4733 228.43 -368.325 -98.494 -232.931 -52.2174 PRESSAVG: 45594000 -43.1335 -23.8028 34.5135 -23.8028 7.2744 12.6387 34.5135 12.6387 -4.28343 GPRESSAVG: 45594000 -42.4063 -22.7831 33.3086 -25.1459 9.1939 10.4597 34.0754 14.4404 -4.83574 TIMING: 45594000 CPU: 39448.6, 0.00849119/step Wall: 39448.6, 0.00849119/step, 10.3923 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45594000 1845.3792 10331.4920 6870.8484 75.9711 -67942.9211 -399.6641 0.0000 0.0000 21814.6706 -27404.2240 308.2741 -49218.8946 -27230.2383 309.9565 104.5634 124.7807 310915.8210 -13.3808 -12.6827 PRESSURE: 45594500 234.609 -594.618 -52.8328 -594.618 -506.831 52.9153 -52.8328 52.9153 84.7728 GPRESSURE: 45594500 357.728 -576.241 -120.113 -425.08 -434.319 81.5169 -72.8615 114.447 -71.7316 PRESSAVG: 45594500 49.5127 -0.368277 70.5578 -0.368277 -63.6856 14.52 70.5578 14.52 27.598 GPRESSAVG: 45594500 48.7754 0.509913 68.9874 3.31944 -64.6985 15.8797 71.9248 13.8058 27.9277 TIMING: 45594500 CPU: 39452.7, 0.0083186/step Wall: 39452.7, 0.0083186/step, 10.1799 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45594500 1861.0882 10247.2435 6840.8293 96.0331 -67785.2274 -639.3196 0.0000 0.0000 21850.0821 -27529.2708 308.7745 -49379.3529 -27354.3611 309.2252 -62.4830 -49.4409 312105.6770 4.4750 4.0015 WRITING COORDINATES TO DCD FILE AT STEP 45595000 WRITING COORDINATES TO RESTART FILE AT STEP 45595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45595000 457.925 -165.571 179.068 -165.571 406.011 -235.754 179.068 -235.754 98.9453 GPRESSURE: 45595000 580.589 -251.571 160.634 -181.425 360.246 -407.636 54.0073 -340.395 47.4535 PRESSAVG: 45595000 82.8752 -50.4707 33.617 -50.4707 -37.6952 30.6882 33.617 30.6882 21.2706 GPRESSAVG: 45595000 82.74 -50.039 33.0198 -49.2364 -38.8532 29.5068 34.355 29.5459 21.7909 TIMING: 45595000 CPU: 39456.9, 0.00837341/step Wall: 39456.9, 0.00837341/step, 10.2458 hours remaining, 3851.671875 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: 45595000 1852.9304 10323.3555 6831.4733 85.5446 -68019.5586 -551.7805 0.0000 0.0000 22126.0295 -27352.0057 312.6741 -49478.0353 -27185.8938 309.9686 320.9605 329.4295 309537.7114 22.1502 21.8926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45595000 PRESSURE: 45595500 -529.027 -36.8362 113.343 -36.8362 99.6436 61.9121 113.343 61.9121 79.1096 GPRESSURE: 45595500 -402.767 -76.2951 -5.15292 36.3596 205.9 -39.8698 136.229 -4.3364 -61.1379 PRESSAVG: 45595500 55.4781 5.4153 2.16036 5.4153 -29.1446 14.1876 2.16036 14.1876 -7.63147 GPRESSAVG: 45595500 55.2859 5.97613 2.12778 4.54988 -27.5146 13.2779 1.07917 13.676 -8.3507 TIMING: 45595500 CPU: 39461.1, 0.00836554/step Wall: 39461.1, 0.00836554/step, 10.235 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45595500 1853.1848 10435.9290 6824.5633 70.9856 -67745.8765 -631.7383 0.0000 0.0000 21989.5007 -27203.4514 310.7447 -49192.9520 -27036.6398 310.2276 -116.7579 -86.0014 310539.9358 6.2340 6.4735 LDB: ============= START OF LOAD BALANCING ============== 39463.3 LDB: ============== END OF LOAD BALANCING =============== 39463.3 LDB: =============== DONE WITH MIGRATION ================ 39463.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39463.7 LDB: Largest compute 952 load 0.039595 is 13.3% of average load 0.297394 LDB: Average compute 0.010240 is 3.4% of average load 0.297394 LDB: TIME 39463.7 LOAD: AVG 0.297394 MAX 0.320847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39463.7 LOAD: AVG 0.297394 MAX 0.320847 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39463.7 LOAD: AVG 0.297394 MAX 0.313582 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39463.7 LDB: =============== DONE WITH MIGRATION ================ 39463.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45596000 -131.563 127.819 -228.554 127.819 -142.854 151.248 -228.554 151.248 372.701 GPRESSURE: 45596000 -135.806 120.993 -204.095 231.594 -148.016 9.5709 -303.366 192.72 459.234 PRESSAVG: 45596000 62.2059 -65.6078 -34.7455 -65.6078 -88.7224 18.4984 -34.7455 18.4984 31.3025 GPRESSAVG: 45596000 59.2184 -66.8531 -33.4292 -63.5394 -88.297 18.9344 -34.0731 17.9719 31.7411 TIMING: 45596000 CPU: 39465.3, 0.00841203/step Wall: 39465.3, 0.00841203/step, 10.2907 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45596000 1913.6813 10318.2382 6876.1402 78.9256 -67971.8362 -517.4154 0.0000 0.0000 21879.0488 -27423.2175 309.1839 -49302.2663 -27249.8686 310.0554 32.7614 58.4709 312195.9796 1.5953 0.8875 PRESSURE: 45596500 222.327 -57.1452 1.73194 -57.1452 151.066 -385.127 1.73194 -385.127 835.523 GPRESSURE: 45596500 113.505 -4.08368 -18.7686 -43.7405 226.639 -427.609 -27.0711 -379.13 918.439 PRESSAVG: 45596500 27.2513 -43.9859 25.0884 -43.9859 -23.8796 97.6155 25.0884 97.6155 -5.76299 GPRESSAVG: 45596500 26.4619 -42.9542 26.4115 -42.656 -24.9474 98.1763 23.3588 98.2549 -5.45552 TIMING: 45596500 CPU: 39469.5, 0.00835441/step Wall: 39469.5, 0.00835441/step, 10.2191 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45596500 1909.9057 10397.7485 6888.1447 85.6201 -68065.0971 -258.6052 0.0000 0.0000 21767.4632 -27274.8201 307.6070 -49042.2833 -27105.4292 309.6049 402.9718 419.5278 312238.1665 -0.7971 -1.3137 PRESSURE: 45597000 166.5 -30.8438 -7.28817 -30.8438 288.08 -138.544 -7.28817 -138.544 168.987 GPRESSURE: 45597000 218.918 -61.6949 -4.59887 -88.728 209.673 -224.183 5.50293 -131.384 241.861 PRESSAVG: 45597000 33.9614 -29.5042 21.7346 -29.5042 -94.4588 82.106 21.7346 82.106 -10.4378 GPRESSAVG: 45597000 34.5454 -28.0211 22.7036 -30.583 -94.0801 80.3565 25.2026 81.2743 -11.1666 TIMING: 45597000 CPU: 39473.7, 0.00839391/step Wall: 39473.7, 0.00839391/step, 10.2662 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45597000 1863.5606 10434.0836 6864.7568 90.7525 -67887.8128 -639.4470 0.0000 0.0000 22053.8868 -27220.2195 311.6546 -49274.1063 -27043.5578 310.9914 207.8558 223.4838 310558.1289 -23.6451 -23.5671 LDB: ============= START OF LOAD BALANCING ============== 39476.8 LDB: ============== END OF LOAD BALANCING =============== 39476.8 LDB: =============== DONE WITH MIGRATION ================ 39476.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39477.1 LDB: Largest compute 132 load 0.039726 is 13.3% of average load 0.298643 LDB: Average compute 0.010266 is 3.4% of average load 0.298643 LDB: TIME 39477.1 LOAD: AVG 0.298643 MAX 0.32354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39477.1 LOAD: AVG 0.298643 MAX 0.32354 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39477.1 LOAD: AVG 0.298643 MAX 0.314891 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39477.1 LDB: =============== DONE WITH MIGRATION ================ 39477.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45597500 -178.648 4.15308 174.68 4.15308 205.199 -198.54 174.68 -198.54 -348.953 GPRESSURE: 45597500 64.5834 44.0716 184.988 184.312 70.7542 -173.858 45.9367 -20.7268 -397.463 PRESSAVG: 45597500 37.439 -24.7871 24.5502 -24.7871 20.199 33.2023 24.5502 33.2023 17.0542 GPRESSAVG: 45597500 35.7427 -26.3698 24.5855 -22.5346 21.065 33.1204 21.4164 34.4951 17.6961 TIMING: 45597500 CPU: 39477.9, 0.00840356/step Wall: 39477.9, 0.00840356/step, 10.2769 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45597500 1896.7904 10313.9617 6909.5641 80.1781 -67755.5240 -789.6425 0.0000 0.0000 22074.0674 -27270.6048 311.9398 -49344.6722 -27091.6897 310.8606 -107.4674 -87.3752 310633.9601 24.8974 24.8346 PRESSURE: 45598000 9.41683 20.8903 252.26 20.8903 109.699 20.7466 252.26 20.7466 -378.445 GPRESSURE: 45598000 -49.6868 -119.935 132.675 -72.7604 65.3694 128.901 203.893 -28.8592 -214.474 PRESSAVG: 45598000 68.4633 -22.1648 3.61251 -22.1648 -51.336 34.6079 3.61251 34.6079 0.0925729 GPRESSAVG: 45598000 69.2862 -21.7356 3.88572 -23.9614 -51.8821 33.5421 3.96416 34.8591 -0.466221 TIMING: 45598000 CPU: 39482.1, 0.00837917/step Wall: 39482.1, 0.00837917/step, 10.2459 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45598000 1803.5619 10420.7922 6856.8672 96.9480 -67553.9859 -784.5572 0.0000 0.0000 21809.4728 -27350.9011 308.2007 -49160.3739 -27178.3808 310.5823 -86.4430 -66.2638 311583.0309 5.7400 5.6460 PRESSURE: 45598500 196.448 156.557 -28.4941 156.557 -189.121 -620.876 -28.4941 -620.876 571.811 GPRESSURE: 45598500 187.761 100.466 -46.5008 221.68 -191.643 -731.477 21.6501 -517.367 515.509 PRESSAVG: 45598500 35.0482 -53.5651 15.3944 -53.5651 -74.7392 -12.6422 15.3944 -12.6422 -11.2467 GPRESSAVG: 45598500 35.0823 -55.1582 13.0316 -52.0374 -74.6502 -13.4531 17.0717 -10.2898 -11.9864 TIMING: 45598500 CPU: 39486.3, 0.00837814/step Wall: 39486.3, 0.00837814/step, 10.2434 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45598500 1839.6702 10364.9859 6869.6762 76.5050 -67963.3088 -592.1188 0.0000 0.0000 21893.2848 -27511.3056 309.3851 -49404.5904 -27337.9914 309.1832 193.0461 170.5422 311538.7673 -16.9792 -17.1848 LDB: ============= START OF LOAD BALANCING ============== 39490.1 LDB: ============== END OF LOAD BALANCING =============== 39490.2 LDB: =============== DONE WITH MIGRATION ================ 39490.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39490.5 LDB: Largest compute 952 load 0.039855 is 13.4% of average load 0.296780 LDB: Average compute 0.010184 is 3.4% of average load 0.296780 LDB: TIME 39490.5 LOAD: AVG 0.29678 MAX 0.319629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39490.5 LOAD: AVG 0.29678 MAX 0.319629 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39490.5 LOAD: AVG 0.29678 MAX 0.312646 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39490.5 LDB: =============== DONE WITH MIGRATION ================ 39490.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45599000 81.8922 -3.45076 205.444 -3.45076 -501.653 -45.4488 205.444 -45.4488 396.715 GPRESSURE: 45599000 28.6876 197.203 257.494 72.4992 -357.864 -136.741 373.237 -226.23 370.882 PRESSAVG: 45599000 31.4721 56.2844 46.1273 56.2844 -27.8201 -62.5446 46.1273 -62.5446 30.0582 GPRESSAVG: 45599000 29.816 58.5935 46.8062 56.2116 -27.4291 -62.5233 44.2766 -63.7061 32.3813 TIMING: 45599000 CPU: 39490.4, 0.00836617/step Wall: 39490.4, 0.00836617/step, 10.2276 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45599000 1840.7468 10428.6771 6839.8128 83.0458 -67954.9406 -582.3125 0.0000 0.0000 21943.2173 -27401.7534 310.0907 -49344.9706 -27233.3867 310.0993 -7.6819 13.9019 311174.5127 11.2367 11.5894 PRESSURE: 45599500 118.516 186.51 -64.5358 186.51 -122.683 -270.074 -64.5358 -270.074 -885.066 GPRESSURE: 45599500 191.667 320.081 -196.487 259.255 -257.336 -243.526 10.8312 -172.955 -785.219 PRESSAVG: 45599500 -7.01427 44.6432 -12.1119 44.6432 -57.6643 9.23835 -12.1119 9.23835 -20.3257 GPRESSAVG: 45599500 -7.52807 43.3161 -13.937 46.2193 -58.8384 8.52187 -11.2734 12.5404 -21.9622 TIMING: 45599500 CPU: 39494.6, 0.00835423/step Wall: 39494.6, 0.00835423/step, 10.2119 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45599500 1872.3140 10355.1026 6861.9540 82.6825 -67949.3804 -662.7878 0.0000 0.0000 21870.9510 -27569.1641 309.0695 -49440.1152 -27403.0334 309.1095 -296.4110 -283.6292 310340.2746 -28.3348 -29.4429 WRITING COORDINATES TO DCD FILE AT STEP 45600000 WRITING COORDINATES TO RESTART FILE AT STEP 45600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45600000 -516.072 5.90012 -244.801 5.90012 -150.255 334.635 -244.801 334.635 -51.1771 GPRESSURE: 45600000 -560.501 10.303 -128.112 -19.9966 -184.936 232.013 -213.243 278.639 -1.12801 PRESSAVG: 45600000 -64.2862 59.8256 -16.8945 59.8256 19.8114 -14.108 -16.8945 -14.108 -41.2534 GPRESSAVG: 45600000 -64.6682 57.5705 -14.8331 60.3893 18.5582 -13.8576 -18.7594 -15.0855 -40.542 TIMING: 45600000 CPU: 39498.8, 0.00841101/step Wall: 39498.8, 0.00841101/step, 10.2801 hours remaining, 3851.671875 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: 45600000 1889.1202 10355.5442 6879.4709 84.4329 -68051.1282 -663.7396 0.0000 0.0000 21842.3696 -27663.9301 308.6656 -49506.2997 -27497.6396 309.0503 -239.1681 -248.8549 310459.4207 -28.5761 -28.8840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45600000 LDB: ============= START OF LOAD BALANCING ============== 39503.6 LDB: ============== END OF LOAD BALANCING =============== 39503.6 LDB: =============== DONE WITH MIGRATION ================ 39503.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39503.9 LDB: Largest compute 952 load 0.041946 is 14.1% of average load 0.298266 LDB: Average compute 0.010255 is 3.4% of average load 0.298266 LDB: TIME 39503.9 LOAD: AVG 0.298266 MAX 0.325078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39503.9 LOAD: AVG 0.298266 MAX 0.325078 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39503.9 LOAD: AVG 0.298266 MAX 0.314568 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39503.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39503.9 PRESSURE: 45600500 -89.7687 -316.762 151.545 -316.762 128.406 38.3457 151.545 38.3457 -280.478 GPRESSURE: 45600500 -23.5945 -92.1859 25.6438 -238.172 -3.35825 -72.0122 185.658 142.867 -138.438 PRESSAVG: 45600500 -21.8688 17.9938 20.4624 17.9938 9.96149 -10.8954 20.4624 -10.8954 13.5746 GPRESSAVG: 45600500 -22.0521 18.1207 18.1699 17.2201 10.8037 -10.7699 22.3991 -11.1981 12.9959 TIMING: 45600500 CPU: 39503, 0.00843372/step Wall: 39503, 0.00843371/step, 10.3067 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45600500 1864.3391 10329.6091 6895.3764 74.5077 -67808.0226 -676.6101 0.0000 0.0000 21874.1916 -27446.6087 309.1152 -49320.8003 -27278.0944 309.5083 -80.6137 -55.1304 311231.4062 0.5557 0.5825 PRESSURE: 45601000 500.46 -44.6857 48.5398 -44.6857 -83.8903 153.119 48.5398 153.119 -141.831 GPRESSURE: 45601000 558.619 163.593 58.6297 137.526 14.0845 98.3721 -17.3461 201.546 -241.211 PRESSAVG: 45601000 32.3679 14.5696 -9.12505 14.5696 -34.1071 -0.569227 -9.12505 -0.569227 12.5199 GPRESSAVG: 45601000 31.3214 14.1412 -6.97148 13.7591 -32.7147 -1.10024 -10.0738 -0.662504 13.4248 TIMING: 45601000 CPU: 39507.2, 0.00834025/step Wall: 39507.2, 0.00834025/step, 10.1913 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45601000 1825.2040 10477.4272 6870.4837 78.5567 -67913.9997 -580.8703 0.0000 0.0000 21722.5431 -27520.6553 306.9722 -49243.1984 -27367.0142 310.3453 91.5796 110.4976 309774.3002 3.5936 4.0105 PRESSURE: 45601500 60.013 234.871 -131.252 234.871 -87.7413 81.2391 -131.252 81.2391 -816.418 GPRESSURE: 45601500 86.7441 109.999 -255.792 358.285 -67.2704 161.378 -59.4556 24.1494 -772.037 PRESSAVG: 45601500 -18.6965 59.8122 0.997745 59.8122 35.2843 -41.5789 0.997745 -41.5789 -7.91004 GPRESSAVG: 45601500 -19.454 58.5771 -0.573621 60.4796 34.8511 -42.31 1.63466 -41.076 -8.81874 TIMING: 45601500 CPU: 39511.4, 0.00838913/step Wall: 39511.4, 0.00838913/step, 10.2499 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45601500 1872.1292 10275.4355 6860.7086 77.9436 -68060.3399 -545.4806 0.0000 0.0000 21852.3461 -27667.2575 308.8065 -49519.6036 -27499.1107 308.1987 -281.3821 -250.8544 309443.7427 2.8926 2.1928 LDB: ============= START OF LOAD BALANCING ============== 39517 LDB: ============== END OF LOAD BALANCING =============== 39517 LDB: =============== DONE WITH MIGRATION ================ 39517 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39517.3 LDB: Largest compute 952 load 0.039829 is 13.3% of average load 0.298931 LDB: Average compute 0.010262 is 3.4% of average load 0.298931 LDB: TIME 39517.3 LOAD: AVG 0.298931 MAX 0.326345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39517.3 LOAD: AVG 0.298931 MAX 0.326345 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39517.3 LOAD: AVG 0.298931 MAX 0.315297 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39517.3 LDB: =============== DONE WITH MIGRATION ================ 39517.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45602000 -104.725 132.977 278.664 132.977 -318.217 125.03 278.664 125.03 -707.823 GPRESSURE: 45602000 -77.4725 -71.479 208.266 112.679 -366.356 115.339 460.958 281.977 -581.064 PRESSAVG: 45602000 10.1196 31.291 58.6053 31.291 8.01886 12.8728 58.6053 12.8728 -1.08503 GPRESSAVG: 45602000 11.2032 29.7866 59.0709 31.4298 7.62698 11.9267 60.7022 14.052 -1.52216 TIMING: 45602000 CPU: 39515.6, 0.00843146/step Wall: 39515.6, 0.00843147/step, 10.3004 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45602000 1937.9380 10375.6884 6864.6828 88.0991 -67582.0768 -923.2948 0.0000 0.0000 21946.8460 -27292.1173 310.1420 -49238.9634 -27120.6567 310.1814 -376.9218 -341.6308 310270.8324 5.6845 5.7693 PRESSURE: 45602500 5.95275 189.967 70.052 189.967 -554.252 -68.998 70.052 -68.998 -73.9475 GPRESSURE: 45602500 -99.5134 -14.5196 57.3348 212.354 -413.074 -116.452 -48.4181 -215.317 -16.7965 PRESSAVG: 45602500 66.1853 90.0552 22.9743 90.0552 -32.5188 -36.7826 22.9743 -36.7826 10.0638 GPRESSAVG: 45602500 66.8762 91.8798 24.1733 90.2566 -32.7833 -37.3998 21.0311 -36.3031 9.74938 TIMING: 45602500 CPU: 39519.8, 0.00841242/step Wall: 39519.8, 0.00841242/step, 10.276 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45602500 1877.2565 10313.6423 6821.2702 92.8714 -67691.1230 -804.5554 0.0000 0.0000 21727.9288 -27662.7092 307.0483 -49390.6380 -27486.8316 310.6034 -207.4156 -176.4611 309254.7712 14.5767 14.6141 PRESSURE: 45603000 292.609 181.167 0.731098 181.167 94.0771 161.83 0.731098 161.83 -266.928 GPRESSURE: 45603000 267.126 387.261 18.3304 271.854 164.602 234.392 159.999 -6.97623 -328.269 PRESSAVG: 45603000 -15.9451 14.6792 24.0259 14.6792 -6.23571 -2.2283 24.0259 -2.2283 10.8751 GPRESSAVG: 45603000 -14.7506 13.5549 23.0743 16.7506 -5.54313 -1.37468 24.0145 -2.87222 10.7949 TIMING: 45603000 CPU: 39524, 0.00838012/step Wall: 39524, 0.00838012/step, 10.2354 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45603000 1882.8277 10341.8454 6811.9442 85.1836 -67695.0740 -866.4375 0.0000 0.0000 21967.6262 -27472.0845 310.4356 -49439.7107 -27290.0166 309.9669 39.9194 34.4865 307853.9142 -3.7686 -3.1663 PRESSURE: 45603500 -380.917 -46.2255 -56.7703 -46.2255 -75.6202 254.215 -56.7703 254.215 -828.593 GPRESSURE: 45603500 -448.387 53.379 9.03548 -80.8166 53.5077 296.68 -1.72026 411.793 -837.313 PRESSAVG: 45603500 7.97469 23.2824 -29.501 23.2824 -55.6478 50.2557 -29.501 50.2557 -24.2248 GPRESSAVG: 45603500 6.79334 23.4282 -30.961 21.7144 -54.3316 51.3295 -29.4006 49.4542 -22.9596 TIMING: 45603500 CPU: 39528.2, 0.00847254/step Wall: 39528.2, 0.00847254/step, 10.3471 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45603500 1879.4194 10363.2656 6835.2285 81.0763 -67853.9839 -642.5974 0.0000 0.0000 22095.1021 -27242.4894 312.2370 -49337.5915 -27061.1162 310.7549 -428.3768 -410.7308 309661.8188 -23.9660 -23.4993 LDB: ============= START OF LOAD BALANCING ============== 39530.5 LDB: ============== END OF LOAD BALANCING =============== 39530.5 LDB: =============== DONE WITH MIGRATION ================ 39530.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39530.8 LDB: Largest compute 952 load 0.041414 is 13.9% of average load 0.298360 LDB: Average compute 0.010235 is 3.4% of average load 0.298360 LDB: TIME 39530.8 LOAD: AVG 0.29836 MAX 0.319929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39530.8 LOAD: AVG 0.29836 MAX 0.319929 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39530.8 LOAD: AVG 0.29836 MAX 0.314673 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39530.8 LDB: =============== DONE WITH MIGRATION ================ 39530.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45604000 36.0806 -123.875 168.992 -123.875 40.3887 -223.473 168.992 -223.473 -444.287 GPRESSURE: 45604000 50.7113 -5.37781 197.558 81.3062 -12.3778 -275.183 93.4614 -493.789 -348.125 PRESSAVG: 45604000 -0.81951 49.8037 -9.27854 49.8037 -16.7974 59.647 -9.27854 59.647 25.6346 GPRESSAVG: 45604000 1.57749 49.8724 -11.0419 49.2698 -17.1843 59.6164 -9.62347 59.1473 26.1584 TIMING: 45604000 CPU: 39532.4, 0.00837655/step Wall: 39532.4, 0.00837655/step, 10.2287 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45604000 1940.5764 10401.6601 6792.5626 74.4279 -67896.0625 -624.1158 0.0000 0.0000 22009.2568 -27301.6944 311.0239 -49310.9511 -27127.8948 311.6773 -122.6060 -103.2638 309511.9134 2.6726 3.5172 PRESSURE: 45604500 283.304 -186.868 -73.2012 -186.868 -123.951 -362.92 -73.2012 -362.92 16.8191 GPRESSURE: 45604500 428.426 -132.6 -58.7701 -80.7257 -94.6321 -347.615 -223.155 -183.635 -104.032 PRESSAVG: 45604500 -32.8676 43.9042 -9.82431 43.9042 48.3117 18.9314 -9.82431 18.9314 15.1882 GPRESSAVG: 45604500 -32.8215 44.5411 -9.89963 46.1034 47.3421 18.9033 -9.62956 19.8172 16.5621 TIMING: 45604500 CPU: 39536.6, 0.00840023/step Wall: 39536.6, 0.00840023/step, 10.2564 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45604500 1839.6697 10317.6614 6889.0720 88.6700 -67969.4365 -537.8180 0.0000 0.0000 22012.8394 -27359.3419 311.0745 -49372.1813 -27196.7918 311.9450 58.7241 76.5874 309506.0081 10.2108 10.3609 WRITING COORDINATES TO DCD FILE AT STEP 45605000 WRITING COORDINATES TO RESTART FILE AT STEP 45605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45605000 -61.2517 220.105 -36.8864 220.105 178.309 198.41 -36.8864 198.41 544.838 GPRESSURE: 45605000 -56.6275 322.852 -142.402 66.7659 327.256 -9.2692 -46.072 120.546 513 PRESSAVG: 45605000 17.0299 28.7653 70.8932 28.7653 -33.0137 55.1382 70.8932 55.1382 -11.3051 GPRESSAVG: 45605000 19.2057 27.0516 72.8936 27.8761 -31.9613 56.7506 69.5943 55.1476 -11.6556 TIMING: 45605000 CPU: 39540.8, 0.00837882/step Wall: 39540.8, 0.00837882/step, 10.2291 hours remaining, 3851.671875 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: 45605000 1859.3483 10487.1737 6881.5864 92.4364 -67908.8030 -441.6583 0.0000 0.0000 21745.9768 -27283.9398 307.3034 -49029.9166 -27106.6606 311.3432 220.6316 261.2093 308916.0213 -9.0963 -8.1371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45605000 LDB: ============= START OF LOAD BALANCING ============== 39543.9 LDB: ============== END OF LOAD BALANCING =============== 39543.9 LDB: =============== DONE WITH MIGRATION ================ 39543.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39544.2 LDB: Largest compute 952 load 0.040638 is 13.7% of average load 0.297524 LDB: Average compute 0.010240 is 3.4% of average load 0.297524 LDB: TIME 39544.2 LOAD: AVG 0.297524 MAX 0.316403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39544.2 LOAD: AVG 0.297524 MAX 0.316403 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39544.2 LOAD: AVG 0.297524 MAX 0.313807 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39544.2 LDB: =============== DONE WITH MIGRATION ================ 39544.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45605500 65.0333 -156.602 497.997 -156.602 356.738 -244.986 497.997 -244.986 480.296 GPRESSURE: 45605500 -42.333 -55.1775 603.692 -78.1635 360.998 -65.4337 656.376 -246.78 641.159 PRESSAVG: 45605500 -5.37731 30.0487 32.7744 30.0487 -13.091 -29.2695 32.7744 -29.2695 -25.704 GPRESSAVG: 45605500 -7.55821 28.0728 31.5677 29.953 -14.0169 -30.9649 33.6949 -28.0895 -26.6073 TIMING: 45605500 CPU: 39545, 0.0083884/step Wall: 39545, 0.0083884/step, 10.2397 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45605500 1867.2169 10413.4438 6862.6482 85.6544 -67861.8229 -583.2602 0.0000 0.0000 21919.6014 -27296.5184 309.7570 -49216.1198 -27116.0939 311.2427 300.6890 319.9412 309086.5316 -14.7241 -16.0608 PRESSURE: 45606000 -508.594 -152.846 -388.525 -152.846 -59.533 344.551 -388.525 344.551 603.908 GPRESSURE: 45606000 -220.441 -83.7436 -223.819 -159.41 -240.663 309.935 -289.333 419.79 533.386 PRESSAVG: 45606000 15.4785 -44.8834 -19.3013 -44.8834 15.6379 17.6405 -19.3013 17.6405 -7.9318 GPRESSAVG: 45606000 16.4322 -46.3334 -20.1917 -45.526 14.9837 16.6966 -21.422 17.5622 -8.06039 TIMING: 45606000 CPU: 39549.2, 0.00835934/step Wall: 39549.2, 0.00835934/step, 10.203 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45606000 1927.4334 10317.4507 6824.7377 78.2208 -67973.7596 -634.9768 0.0000 0.0000 21957.8971 -27502.9967 310.2981 -49460.8938 -27337.7981 309.7184 11.9271 24.0942 309650.4249 7.7282 7.7851 PRESSURE: 45606500 -124.224 157.25 -99.2115 157.25 523.799 463.587 -99.2115 463.587 109.131 GPRESSURE: 45606500 -264.037 370.671 -410.7 -99.5058 550.872 446.308 -93.0682 539.918 162.179 PRESSAVG: 45606500 -46.1711 37.1084 -8.07011 37.1084 -13.35 13.5145 -8.07011 13.5145 -0.209463 GPRESSAVG: 45606500 -48.4889 36.65 -8.93162 38.4661 -14.0663 14.7299 -8.41595 12.9216 0.293357 TIMING: 45606500 CPU: 39553.4, 0.0083656/step Wall: 39553.4, 0.00836561/step, 10.2095 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45606500 1862.1566 10333.3044 6822.8426 89.0574 -67868.9659 -765.4178 0.0000 0.0000 21827.1648 -27699.8580 308.4507 -49527.0228 -27535.2086 308.1681 169.5688 149.6715 309573.9528 -19.9102 -20.7539 LDB: ============= START OF LOAD BALANCING ============== 39557.3 LDB: ============== END OF LOAD BALANCING =============== 39557.3 LDB: =============== DONE WITH MIGRATION ================ 39557.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39557.6 LDB: Largest compute 952 load 0.037917 is 12.8% of average load 0.296487 LDB: Average compute 0.010210 is 3.4% of average load 0.296487 LDB: TIME 39557.6 LOAD: AVG 0.296487 MAX 0.323901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39557.6 LOAD: AVG 0.296487 MAX 0.323901 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39557.6 LOAD: AVG 0.296487 MAX 0.311724 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39557.6 LDB: =============== DONE WITH MIGRATION ================ 39557.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45607000 153.775 -57.765 -180.963 -57.765 218.308 -69.1355 -180.963 -69.1355 -200.574 GPRESSURE: 45607000 255.678 -164.743 -101.854 82.8162 235.851 33.2748 34.0242 -37.0284 -208.824 PRESSAVG: 45607000 -59.0916 -9.04325 -67.7313 -9.04325 14.1577 15.0268 -67.7313 15.0268 -21.0149 GPRESSAVG: 45607000 -58.488 -7.45119 -66.6603 -8.81977 14.6725 16.8546 -67.7527 13.9308 -21.7661 TIMING: 45607000 CPU: 39557.6, 0.0084033/step Wall: 39557.6, 0.0084033/step, 10.2544 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45607000 1859.3081 10251.9286 6774.1620 73.5361 -67740.7271 -632.9619 0.0000 0.0000 21925.6178 -27489.1366 309.8420 -49414.7543 -27313.0890 309.2330 57.1699 94.2349 312365.6265 -21.9829 -21.8605 PRESSURE: 45607500 271.872 122.034 -55.5257 122.034 177.938 100.431 -55.5257 100.431 -136.348 GPRESSURE: 45607500 293.439 41.0325 -198.454 -27.6557 242.057 191.314 173.4 -129.494 -92.4137 PRESSAVG: 45607500 -23.7357 14.6886 4.36658 14.6886 16.3567 -29.0682 4.36658 -29.0682 22.0656 GPRESSAVG: 45607500 -23.4885 14.1358 4.05596 15.1808 15.1838 -28.3472 1.93973 -31.7046 21.9207 TIMING: 45607500 CPU: 39561.8, 0.00840716/step Wall: 39561.8, 0.00840716/step, 10.2579 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45607500 1853.5487 10234.4519 6823.0786 76.9873 -67966.1214 -499.4823 0.0000 0.0000 21886.8446 -27590.6926 309.2941 -49477.5372 -27423.0983 309.0400 104.4871 147.6943 311586.3599 4.8956 4.5387 PRESSURE: 45608000 -314.119 -35.2367 -484.158 -35.2367 -218.082 -34.5362 -484.158 -34.5362 5.27619 GPRESSURE: 45608000 -209.362 -30.953 -333.374 43.1506 -201.097 68.7074 -609.82 -11.6369 -49.4093 PRESSAVG: 45608000 0.971597 1.92131 31.7489 1.92131 69.6392 -7.29415 31.7489 -7.29415 11.2512 GPRESSAVG: 45608000 -0.0368524 2.17174 32.3977 2.7535 70.0817 -8.097 31.395 -5.34842 10.5689 TIMING: 45608000 CPU: 39566, 0.00838966/step Wall: 39566, 0.00838966/step, 10.2354 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45608000 1930.7441 10328.5365 6855.0528 89.3130 -67750.6059 -641.8872 0.0000 0.0000 21866.5371 -27322.3096 309.0071 -49188.8467 -27154.2234 309.9937 -175.6418 -153.2894 311787.4296 27.2873 26.8713 LDB: ============= START OF LOAD BALANCING ============== 39570.7 LDB: ============== END OF LOAD BALANCING =============== 39570.7 LDB: =============== DONE WITH MIGRATION ================ 39570.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39571.1 LDB: Largest compute 134 load 0.040196 is 13.5% of average load 0.297623 LDB: Average compute 0.010219 is 3.4% of average load 0.297623 LDB: TIME 39571.1 LOAD: AVG 0.297623 MAX 0.326191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39571.1 LOAD: AVG 0.297623 MAX 0.326191 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39571.1 LOAD: AVG 0.297623 MAX 0.313582 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39571.1 LDB: =============== DONE WITH MIGRATION ================ 39571.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45608500 431.244 12.0099 -160.509 12.0099 451.725 38.3192 -160.509 38.3192 423.503 GPRESSURE: 45608500 495.448 118.314 -183.114 96.1602 341.697 -150.14 -128.37 -65.8658 540.311 PRESSAVG: 45608500 -57.4157 -12.8369 17.9405 -12.8369 91.4177 38.3361 17.9405 38.3361 -11.3907 GPRESSAVG: 45608500 -57.8264 -13.5337 18.9056 -13.5966 91.983 39.6848 17.7088 38.4303 -9.49233 TIMING: 45608500 CPU: 39570.2, 0.00840346/step Wall: 39570.2, 0.00840345/step, 10.251 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45608500 1825.5439 10267.7940 6822.5059 84.2165 -67932.2760 -397.5348 0.0000 0.0000 22189.3816 -27140.3689 313.5694 -49329.7506 -26970.5599 310.1299 435.4909 459.1517 311693.0884 7.5371 8.2214 PRESSURE: 45609000 -18.6072 -124.73 -190.415 -124.73 484.351 -25.6612 -190.415 -25.6612 -91.5281 GPRESSURE: 45609000 53.7103 -189.199 -70.2864 -100.342 486.629 42.9224 -188.97 -132.5 -89.4286 PRESSAVG: 45609000 13.1969 25.2362 24.8562 25.2362 6.09472 0.769663 24.8562 0.769663 20.0403 GPRESSAVG: 45609000 13.4266 25.0248 25.3234 25.82 5.98564 1.09332 24.5488 0.0245283 19.8961 TIMING: 45609000 CPU: 39574.3, 0.00833159/step Wall: 39574.3, 0.00833159/step, 10.1622 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45609000 1938.5107 10406.9168 6836.0076 81.8873 -68025.5635 -531.3948 0.0000 0.0000 22262.1339 -27031.5020 314.5975 -49293.6359 -26866.5258 311.4010 124.7385 150.3036 309371.3275 13.1106 13.1028 PRESSURE: 45609500 226.654 172.47 550.368 172.47 73.876 -93.955 550.368 -93.955 134.728 GPRESSURE: 45609500 291.328 316.301 503.284 59.0569 102.179 -181.594 150.918 -34.7103 79.0436 PRESSAVG: 45609500 40.2833 7.22848 59.5339 7.22848 -7.16368 -40.9499 59.5339 -40.9499 -10.9024 GPRESSAVG: 45609500 39.9333 7.22064 59.6711 7.86206 -6.702 -40.83 59.1152 -40.3725 -10.1983 TIMING: 45609500 CPU: 39578.5, 0.00838857/step Wall: 39578.5, 0.00838857/step, 10.2306 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45609500 1868.1080 10324.9301 6798.2757 78.0317 -68015.3058 -583.8050 0.0000 0.0000 21970.7169 -27559.0484 310.4793 -49529.7653 -27378.7466 310.2226 145.0860 157.5168 310945.8924 7.4057 7.6776 LDB: ============= START OF LOAD BALANCING ============== 39584.2 LDB: ============== END OF LOAD BALANCING =============== 39584.2 LDB: =============== DONE WITH MIGRATION ================ 39584.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39584.5 LDB: Largest compute 952 load 0.040231 is 13.5% of average load 0.297865 LDB: Average compute 0.010238 is 3.4% of average load 0.297865 LDB: TIME 39584.5 LOAD: AVG 0.297865 MAX 0.329976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39584.5 LOAD: AVG 0.297865 MAX 0.329976 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39584.5 LOAD: AVG 0.297865 MAX 0.313316 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39584.5 LDB: =============== DONE WITH MIGRATION ================ 39584.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45610000 WRITING COORDINATES TO RESTART FILE AT STEP 45610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45610000 -371.343 393.661 182.369 393.661 327.981 -146.992 182.369 -146.992 461.076 GPRESSURE: 45610000 -298.9 275.612 101.034 -76.6002 400.386 -248.428 405.185 13.1142 380.239 PRESSAVG: 45610000 0.960411 54.6595 75.4981 54.6595 -21.1789 -5.49074 75.4981 -5.49074 25.0184 GPRESSAVG: 45610000 3.29664 52.1041 74.9515 53.8961 -22.0126 -5.79082 76.3382 -5.94723 23.7612 TIMING: 45610000 CPU: 39582.9, 0.00863388/step Wall: 39582.9, 0.00863388/step, 10.5285 hours remaining, 3851.671875 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: 45610000 1827.6973 10233.4278 6876.3290 83.7452 -67904.1246 -785.1897 0.0000 0.0000 22150.0490 -27518.0659 313.0135 -49668.1150 -27337.9113 310.0873 139.2381 160.5750 310344.1724 1.6000 1.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45610000 PRESSURE: 45610500 -832.606 322.88 425.896 322.88 -453.612 -159.604 425.896 -159.604 -18.7649 GPRESSURE: 45610500 -758.008 207.793 397.103 318.638 -364.349 -149.726 255.2 -149.188 -125.765 PRESSAVG: 45610500 29.2505 3.8684 9.36635 3.8684 -44.0343 8.56703 9.36635 8.56703 17.5748 GPRESSAVG: 45610500 30.1928 3.81264 10.2696 3.54929 -42.7657 7.69876 9.33394 7.73312 16.1621 TIMING: 45610500 CPU: 39587.1, 0.00838651/step Wall: 39587.1, 0.00838651/step, 10.2257 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45610500 1913.7111 10448.0503 6865.1201 89.0474 -67948.1707 -776.1717 0.0000 0.0000 21934.4366 -27473.9768 309.9666 -49408.4135 -27307.1428 310.2130 -434.9944 -416.0409 309730.9220 0.9303 1.1964 PRESSURE: 45611000 90.3554 -513.459 307.892 -513.459 102.236 107.498 307.892 107.498 -129.351 GPRESSURE: 45611000 107.256 -486.752 395.186 -469.596 24.8307 102.647 442.729 131.08 15.3718 PRESSAVG: 45611000 -29.9953 -57.7666 24.6089 -57.7666 -8.49678 6.67957 24.6089 6.67957 16.9125 GPRESSAVG: 45611000 -31.3699 -58.1969 26.3331 -58.7944 -10.1322 7.959 23.382 5.88222 16.8029 TIMING: 45611000 CPU: 39591.2, 0.00838642/step Wall: 39591.2, 0.00838642/step, 10.2244 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45611000 1854.7902 10384.3603 6877.9164 92.5782 -67915.6670 -634.3137 0.0000 0.0000 21795.2837 -27545.0519 308.0002 -49340.3356 -27372.1641 309.7962 21.0801 49.1529 311044.2479 -7.1932 -8.2331 PRESSURE: 45611500 907.91 -78.7433 -359.356 -78.7433 468.024 -282.136 -359.356 -282.136 -150.145 GPRESSURE: 45611500 798.448 49.8784 -253.525 -277.141 564.668 -289.407 -445.819 -316.06 -36.2135 PRESSAVG: 45611500 -3.7184 21.9503 48.0391 21.9503 23.9267 6.13366 48.0391 6.13366 -23.1659 GPRESSAVG: 45611500 -5.88362 24.0539 46.953 21.2896 23.5356 3.49439 50.969 5.49374 -24.8568 TIMING: 45611500 CPU: 39595.4, 0.00836028/step Wall: 39595.4, 0.00836028/step, 10.1914 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45611500 1853.7642 10289.4128 6858.0318 93.0162 -68183.2325 -337.4537 0.0000 0.0000 21900.4941 -27525.9670 309.4869 -49426.4611 -27355.4304 308.8504 408.5964 442.3009 310155.2958 -0.9859 -2.4016 LDB: ============= START OF LOAD BALANCING ============== 39597.7 LDB: ============== END OF LOAD BALANCING =============== 39597.7 LDB: =============== DONE WITH MIGRATION ================ 39597.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39598 LDB: Largest compute 952 load 0.042626 is 14.4% of average load 0.297026 LDB: Average compute 0.010213 is 3.4% of average load 0.297026 LDB: TIME 39598 LOAD: AVG 0.297026 MAX 0.326549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39598 LOAD: AVG 0.297026 MAX 0.326549 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39598 LOAD: AVG 0.297026 MAX 0.312548 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39598 LDB: =============== DONE WITH MIGRATION ================ 39598 Info: useSync: 1 useProxySync: 0 PRESSURE: 45612000 -174.771 92.4096 -10.5764 92.4096 -322.194 239.973 -10.5764 239.973 -91.8675 GPRESSURE: 45612000 -310.25 235.746 176.155 77.1561 -167.768 257.264 -76.3865 -16.5601 16.5661 PRESSAVG: 45612000 11.1894 -35.7353 24.2396 -35.7353 45.8436 -17.4099 24.2396 -17.4099 -6.55735 GPRESSAVG: 45612000 13.9385 -37.7836 24.4989 -37.8445 46.0571 -16.2188 22.7619 -19.5564 -6.21266 TIMING: 45612000 CPU: 39599.6, 0.00840117/step Wall: 39599.6, 0.00840117/step, 10.2401 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45612000 1860.7967 10336.1911 6819.4405 78.1347 -67777.7810 -611.7582 0.0000 0.0000 21947.3860 -27347.5903 310.1496 -49294.9764 -27170.8154 309.8416 -196.2774 -153.8171 310306.1979 16.8252 17.9276 PRESSURE: 45612500 -421.842 170.822 55.4847 170.822 -372.359 528.956 55.4847 528.956 -300.234 GPRESSURE: 45612500 -443.593 267.164 128.633 -92.6675 -344.892 227.865 24.2408 558.194 -283.933 PRESSAVG: 45612500 20.9757 5.87701 -42.0988 5.87701 -43.2439 11.6316 -42.0988 11.6316 -7.28529 GPRESSAVG: 45612500 21.5013 8.32003 -40.177 5.13654 -42.0895 10.1654 -41.9485 11.2378 -7.58108 TIMING: 45612500 CPU: 39603.8, 0.00843563/step Wall: 39603.8, 0.00843563/step, 10.2809 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45612500 1860.9242 10353.2204 6855.5270 76.1802 -67602.9702 -724.6626 0.0000 0.0000 22049.1243 -27132.6568 311.5873 -49181.7811 -26962.0085 310.2796 -364.8115 -357.4726 310385.5729 -9.8512 -9.3898 PRESSURE: 45613000 -165.017 -680.849 463.705 -680.849 -245.129 348.396 463.705 348.396 -668.053 GPRESSURE: 45613000 -184.261 -639.135 428.754 -465.115 -235.619 82.1412 281.176 496.63 -586.761 PRESSAVG: 45613000 61.67 42.8105 -16.3691 42.8105 -36.4646 -5.17963 -16.3691 -5.17963 27.2303 GPRESSAVG: 45613000 62.4703 42.1392 -16.554 43.7956 -36.5582 -4.65951 -14.5163 -0.698675 26.6379 TIMING: 45613000 CPU: 39608, 0.00839229/step Wall: 39608, 0.00839229/step, 10.2269 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45613000 1907.7113 10396.9680 6875.2297 85.6142 -67873.0280 -666.5118 0.0000 0.0000 21815.7762 -27458.2404 308.2897 -49274.0166 -27281.8560 311.3234 -359.3999 -335.5471 310807.5822 17.4785 17.5167 LDB: ============= START OF LOAD BALANCING ============== 39611.1 LDB: ============== END OF LOAD BALANCING =============== 39611.1 LDB: =============== DONE WITH MIGRATION ================ 39611.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39611.5 LDB: Largest compute 952 load 0.039913 is 13.4% of average load 0.297259 LDB: Average compute 0.010189 is 3.4% of average load 0.297259 LDB: TIME 39611.5 LOAD: AVG 0.297259 MAX 0.321402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39611.5 LOAD: AVG 0.297259 MAX 0.321402 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39611.5 LOAD: AVG 0.297259 MAX 0.313444 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39611.5 LDB: =============== DONE WITH MIGRATION ================ 39611.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45613500 -247.648 85.6067 -215.419 85.6067 -237.011 -177.399 -215.419 -177.399 -320.781 GPRESSURE: 45613500 -354.339 212.945 -190.163 71.7785 -1.44864 -362.1 -280.278 -31.6507 -451.061 PRESSAVG: 45613500 -29.3473 17.2775 -23.219 17.2775 32.7436 -26.071 -23.219 -26.071 -5.33698 GPRESSAVG: 45613500 -30.7241 17.6273 -23.6379 16.5362 32.3074 -24.5055 -24.9521 -26.372 -6.44512 TIMING: 45613500 CPU: 39612.2, 0.00837793/step Wall: 39612.2, 0.00837792/step, 10.2083 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45613500 1948.3243 10276.8763 6842.5290 85.7204 -67520.1564 -679.4329 0.0000 0.0000 22124.4862 -26921.6531 312.6523 -49046.1393 -26749.2901 310.7410 -268.4802 -268.9494 311676.8391 -0.6469 -1.6206 PRESSURE: 45614000 63.2622 -148.522 -204.704 -148.522 1080.63 -63.2027 -204.704 -63.2027 299.553 GPRESSURE: 45614000 93.8987 -185.449 -104.919 -349.402 1114.92 -117.291 -127.811 -233.508 325.805 PRESSAVG: 45614000 8.41355 -21.4387 30.1421 -21.4387 20.2254 -30.0068 30.1421 -30.0068 -16.857 GPRESSAVG: 45614000 8.72892 -19.8449 30.5773 -22.113 20.2266 -27.5123 31.489 -30.1836 -16.56 TIMING: 45614000 CPU: 39616.4, 0.00833674/step Wall: 39616.4, 0.00833674/step, 10.1569 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45614000 1895.1909 10324.7277 6808.5893 70.2194 -67759.5970 -351.6877 0.0000 0.0000 21875.1323 -27137.4252 309.1285 -49012.5575 -26953.5909 310.5873 481.1467 511.5403 310798.8959 3.9273 4.1318 PRESSURE: 45614500 12.883 -93.2627 -77.2081 -93.2627 221.968 -320.749 -77.2081 -320.749 426.118 GPRESSURE: 45614500 74.6694 -31.7974 -134.834 55.5631 317.162 -374.656 -211.322 -142.064 318.298 PRESSAVG: 45614500 48.1342 11.1513 -15.7376 11.1513 -38.0869 29.2131 -15.7376 29.2131 -7.33659 GPRESSAVG: 45614500 47.7523 10.1287 -15.8013 11.6746 -38.0247 26.9932 -13.6572 29.7637 -6.01981 TIMING: 45614500 CPU: 39620.6, 0.00835179/step Wall: 39620.6, 0.00835179/step, 10.1741 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45614500 1894.1546 10559.5992 6851.9461 81.6854 -67622.1680 -669.9988 0.0000 0.0000 21873.9540 -27030.8274 309.1119 -48904.7814 -26869.4446 310.8576 220.3231 236.7099 310372.7609 0.9036 1.2359 LDB: ============= START OF LOAD BALANCING ============== 39624.5 LDB: ============== END OF LOAD BALANCING =============== 39624.5 LDB: =============== DONE WITH MIGRATION ================ 39624.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39624.8 LDB: Largest compute 952 load 0.041419 is 13.9% of average load 0.297479 LDB: Average compute 0.010232 is 3.4% of average load 0.297479 LDB: TIME 39624.8 LOAD: AVG 0.297479 MAX 0.314821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39624.8 LOAD: AVG 0.297479 MAX 0.314821 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39624.8 LOAD: AVG 0.297479 MAX 0.31366 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39624.8 LDB: =============== DONE WITH MIGRATION ================ 39624.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45615000 WRITING COORDINATES TO RESTART FILE AT STEP 45615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45615000 -22.5902 -432.77 -290.235 -432.77 3.30589 100.722 -290.235 100.722 489.382 GPRESSURE: 45615000 3.85019 -358.32 -232.433 -546.252 60.4288 286.722 -157.471 93.9307 464.476 PRESSAVG: 45615000 -19.6807 -6.91233 -23.2782 -6.91233 -5.71552 42.214 -23.2782 42.214 -3.33984 GPRESSAVG: 45615000 -18.3297 -7.96382 -23.0342 -6.57558 -5.92515 44.5526 -25.2808 41.692 -3.46037 TIMING: 45615000 CPU: 39624.8, 0.00839529/step Wall: 39624.8, 0.00839529/step, 10.2259 hours remaining, 3851.671875 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: 45615000 1865.3347 10430.0752 6846.0932 74.0104 -67604.6206 -656.5047 0.0000 0.0000 22111.1615 -26934.4503 312.4640 -49045.6119 -26764.3587 311.9190 156.6992 176.2516 310223.2061 -9.5787 -9.2384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45615000 PRESSURE: 45615500 787.051 197.891 132.178 197.891 -309.397 134.203 132.178 134.203 589.526 GPRESSURE: 45615500 838.082 314.473 -42.6597 127.807 -200.846 46.8495 107.806 192.355 536.486 PRESSAVG: 45615500 45.4926 14.9708 -35.8001 14.9708 2.97151 0.675579 -35.8001 0.675579 -26.6069 GPRESSAVG: 45615500 47.6312 15.6678 -36.4378 11.2102 3.70034 1.26063 -33.6472 -0.84095 -26.7037 TIMING: 45615500 CPU: 39629, 0.00838838/step Wall: 39629, 0.00838838/step, 10.2163 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45615500 1807.8171 10364.4433 6887.9322 75.5399 -67703.6299 -652.4808 0.0000 0.0000 22034.4513 -27185.9269 311.3800 -49220.3782 -27011.2046 310.7246 355.7265 391.2406 309598.6856 7.2857 8.2093 PRESSURE: 45616000 915.667 -264.876 84.8496 -264.876 1206.59 -201.416 84.8496 -201.416 279.165 GPRESSURE: 45616000 996.186 -117.976 255.145 -294.075 995.736 -239.554 3.34719 -312.654 473.139 PRESSAVG: 45616000 0.0622896 16.6492 -55.9008 16.6492 55.925 -4.86432 -55.9008 -4.86432 20.4488 GPRESSAVG: 45616000 1.27396 15.8129 -55.8056 18.2056 54.2323 -6.12364 -58.6981 -3.34094 19.3958 TIMING: 45616000 CPU: 39633.2, 0.00839553/step Wall: 39633.2, 0.00839553/step, 10.2239 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45616000 1805.1954 10375.4235 6895.8682 82.0618 -67861.0895 -605.3668 0.0000 0.0000 22073.8445 -27234.0629 311.9366 -49307.9074 -27059.2975 311.2675 800.4733 821.6870 309524.8102 25.4787 24.9673 LDB: ============= START OF LOAD BALANCING ============== 39637.9 LDB: ============== END OF LOAD BALANCING =============== 39637.9 LDB: =============== DONE WITH MIGRATION ================ 39637.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39638.2 LDB: Largest compute 952 load 0.038806 is 13.0% of average load 0.298088 LDB: Average compute 0.010270 is 3.4% of average load 0.298088 LDB: TIME 39638.2 LOAD: AVG 0.298088 MAX 0.320661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39638.2 LOAD: AVG 0.298088 MAX 0.320661 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39638.2 LOAD: AVG 0.298088 MAX 0.314093 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39638.2 LDB: =============== DONE WITH MIGRATION ================ 39638.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45616500 -453.481 152.443 258.303 152.443 -263.725 69.3742 258.303 69.3742 504.73 GPRESSURE: 45616500 -377.686 243.815 136.352 139.081 -280.585 66.1744 74.8289 58.1791 488.065 PRESSAVG: 45616500 -3.40475 17.2285 -67.6391 17.2285 94.6917 -24.7408 -67.6391 -24.7408 2.22685 GPRESSAVG: 45616500 -3.17926 17.1766 -65.9826 16.8789 93.7113 -21.7552 -66.7397 -24.9595 1.64271 TIMING: 45616500 CPU: 39637.4, 0.00838589/step Wall: 39637.4, 0.00838588/step, 10.211 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45616500 1893.9274 10369.1546 6846.5423 75.4780 -67721.2388 -739.1882 0.0000 0.0000 22146.8421 -27128.4826 312.9682 -49275.3247 -26953.3425 311.4842 -70.8252 -56.7355 309168.8169 31.1713 30.7249 PRESSURE: 45617000 377.668 -285.568 299.852 -285.568 331.332 -230.647 299.852 -230.647 381.158 GPRESSURE: 45617000 534.399 -171.778 329.365 -375.305 385.571 -103.623 337.997 -228.041 310.601 PRESSAVG: 45617000 19.7356 55.903 -8.63887 55.903 16.4656 5.03308 -8.63887 5.03308 -5.09991 GPRESSAVG: 45617000 19.7646 54.3036 -9.77744 55.4599 16.3463 4.60416 -9.5165 7.02938 -4.93594 TIMING: 45617000 CPU: 39641.6, 0.00843388/step Wall: 39641.6, 0.00843389/step, 10.2683 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45617000 1857.8317 10373.6644 6826.4966 71.3120 -67679.2461 -627.7579 0.0000 0.0000 21908.1417 -27269.5577 309.5950 -49177.6994 -27099.5199 311.1624 363.3863 410.1904 310853.7764 10.3671 10.3916 PRESSURE: 45617500 505.742 167.945 412.581 167.945 654.341 227.237 412.581 227.237 734.063 GPRESSURE: 45617500 543.824 75.1147 426.84 152.6 642.056 188.157 103.686 176.012 732.916 PRESSAVG: 45617500 24.8977 42.1418 64.9954 42.1418 -61.4555 -22.8003 64.9954 -22.8003 -12.9302 GPRESSAVG: 45617500 25.9436 41.043 66.6805 41.7862 -61.2396 -23.006 63.7263 -23.7275 -13.5883 TIMING: 45617500 CPU: 39645.8, 0.00839069/step Wall: 39645.8, 0.00839069/step, 10.2145 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45617500 1879.7553 10275.1561 6850.4155 85.5645 -67808.7367 -431.6095 0.0000 0.0000 22059.2379 -27090.2169 311.7302 -49149.4548 -26914.7554 309.9584 631.3817 639.5985 310542.2359 -16.4960 -16.2948 LDB: ============= START OF LOAD BALANCING ============== 39651.4 LDB: ============== END OF LOAD BALANCING =============== 39651.4 LDB: =============== DONE WITH MIGRATION ================ 39651.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39651.7 LDB: Largest compute 1444 load 0.037208 is 12.5% of average load 0.296876 LDB: Average compute 0.010228 is 3.4% of average load 0.296876 LDB: TIME 39651.7 LOAD: AVG 0.296876 MAX 0.319847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39651.7 LOAD: AVG 0.296876 MAX 0.319847 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39651.7 LOAD: AVG 0.296876 MAX 0.312361 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39651.7 LDB: =============== DONE WITH MIGRATION ================ 39651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45618000 15.3811 106.863 -60.9351 106.863 -13.0289 -257.759 -60.9351 -257.759 535.311 GPRESSURE: 45618000 136.324 140.721 -102.188 31.6603 -106.151 -210.528 147.986 -209.531 582.661 PRESSAVG: 45618000 12.0784 42.3437 46.049 42.3437 -40.1088 -25.9905 46.049 -25.9905 4.66994 GPRESSAVG: 45618000 12.3683 41.2264 45.8093 41.5438 -39.3415 -25.3373 46.8164 -24.4932 4.6275 TIMING: 45618000 CPU: 39650, 0.00839396/step Wall: 39650, 0.00839396/step, 10.2173 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45618000 1876.5237 10316.3832 6823.3942 82.9045 -67969.1853 -571.4127 0.0000 0.0000 22018.6016 -27422.7907 311.1560 -49441.3924 -27254.4415 310.2782 179.2211 204.2781 310774.7127 -7.7868 -7.4486 PRESSURE: 45618500 37.6539 118.441 561.868 118.441 238.112 -474.817 561.868 -474.817 -261.972 GPRESSURE: 45618500 -57.7231 146.683 508.106 201.114 378.608 -487.92 559.241 -374.373 -264.745 PRESSAVG: 45618500 -43.5484 39.5306 3.99154 39.5306 -23.3775 -29.6136 3.99154 -29.6136 -1.93103 GPRESSAVG: 45618500 -42.0449 39.5589 2.51607 40.427 -23.983 -29.1129 6.06708 -29.2141 0.645966 TIMING: 45618500 CPU: 39654.1, 0.00836535/step Wall: 39654.1, 0.00836535/step, 10.1813 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45618500 1837.2488 10363.4995 6869.7442 84.4579 -67748.1575 -744.3423 0.0000 0.0000 21910.4808 -27427.0685 309.6281 -49337.5493 -27262.6862 308.6735 4.5980 18.7135 310449.7734 -22.9523 -21.7940 PRESSURE: 45619000 804.469 -310.81 -51.3152 -310.81 71.9584 139.521 -51.3152 139.521 670.017 GPRESSURE: 45619000 846.008 -321.526 -219.001 -168.474 -27.9411 135.692 -210.638 43.7454 749.757 PRESSAVG: 45619000 16.6513 47.0056 -16.3469 47.0056 4.05323 -3.44503 -16.3469 -3.44503 17.8813 GPRESSAVG: 45619000 19.8833 49.4829 -16.3711 47.3206 3.67325 0.178844 -15.6252 -5.17456 17.4191 TIMING: 45619000 CPU: 39658.3, 0.00839709/step Wall: 39658.3, 0.00839709/step, 10.2188 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45619000 1794.7610 10387.9908 6862.0796 93.5026 -67649.4837 -770.9223 0.0000 0.0000 21957.3624 -27324.7096 310.2906 -49282.0720 -27148.3148 309.7335 515.4814 522.6081 310385.1012 12.8619 13.6585 PRESSURE: 45619500 -612.991 151.111 -173.917 151.111 -258.222 359.353 -173.917 359.353 -135.241 GPRESSURE: 45619500 -457.128 127.105 -132.241 147.734 -394.42 407.594 -221.254 148.462 -70.2433 PRESSAVG: 45619500 -30.7662 -27.7708 -42.9891 -27.7708 21.9809 -15.5307 -42.9891 -15.5307 -0.113123 GPRESSAVG: 45619500 -31.2043 -27.6915 -42.068 -27.3181 21.557 -17.2587 -42.4591 -14.9871 1.03774 TIMING: 45619500 CPU: 39662.5, 0.00838684/step Wall: 39662.5, 0.00838684/step, 10.2052 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45619500 1914.0193 10472.3068 6827.2238 87.6405 -67708.3320 -710.9355 0.0000 0.0000 21957.8140 -27160.2631 310.2970 -49118.0770 -27000.1393 310.7798 -335.4846 -307.2638 311294.7617 -2.9662 -2.8698 LDB: ============= START OF LOAD BALANCING ============== 39664.8 LDB: ============== END OF LOAD BALANCING =============== 39664.8 LDB: =============== DONE WITH MIGRATION ================ 39664.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39665.1 LDB: Largest compute 134 load 0.038926 is 13.1% of average load 0.297458 LDB: Average compute 0.010240 is 3.4% of average load 0.297458 LDB: TIME 39665.1 LOAD: AVG 0.297458 MAX 0.316528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39665.1 LOAD: AVG 0.297458 MAX 0.316528 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39665.1 LOAD: AVG 0.297458 MAX 0.313571 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39665.1 LDB: =============== DONE WITH MIGRATION ================ 39665.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45620000 WRITING COORDINATES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45620000 -215.144 88.8263 -197.445 88.8263 7.23194 -49.7146 -197.445 -49.7146 -593.752 GPRESSURE: 45620000 -252.799 -9.35156 -187.935 162.243 73.9766 -84.1404 -38.2676 -2.21776 -588.774 PRESSAVG: 45620000 -53.6607 -33.9547 -2.52946 -33.9547 84.2339 68.6431 -2.52946 68.6431 -18.9856 GPRESSAVG: 45620000 -53.7142 -33.49 -2.22478 -33.6894 84.2614 68.4179 -1.35311 70.0019 -19.4045 TIMING: 45620000 CPU: 39666.8, 0.0084668/step Wall: 39666.8, 0.0084668/step, 10.3013 hours remaining, 3851.671875 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: 45620000 1886.2733 10451.9131 6816.4646 88.7426 -67761.5353 -665.7654 0.0000 0.0000 21917.5779 -27266.3292 309.7284 -49183.9071 -27089.9963 311.6969 -267.2214 -255.8652 311341.3419 3.8625 3.7142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45620000 PRESSURE: 45620500 -207.32 -194.085 -97.4354 -194.085 -123.473 -246.543 -97.4354 -246.543 -369.958 GPRESSURE: 45620500 -312.937 -35.5232 -135.752 45.9585 -77.4678 -180.359 -116.709 -245.943 -248.126 PRESSAVG: 45620500 -58.6666 8.50458 -8.20893 8.50458 85.9419 23.1156 -8.20893 23.1156 18.679 GPRESSAVG: 45620500 -58.0509 7.44352 -9.14105 8.22552 86.0486 23.0287 -8.1676 21.4825 19.4947 TIMING: 45620500 CPU: 39671.1, 0.00855091/step Wall: 39671.1, 0.00855091/step, 10.4024 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45620500 1822.0411 10429.3751 6796.9998 79.9538 -67654.8394 -712.6489 0.0000 0.0000 22100.8694 -27138.2491 312.3185 -49239.1185 -26958.6574 310.5984 -233.5837 -212.8437 311366.9558 15.3181 15.8308 PRESSURE: 45621000 237.667 -114.611 -127.371 -114.611 158.321 -221.633 -127.371 -221.633 289.677 GPRESSURE: 45621000 353.547 -40.9513 -132.044 -39.9136 93.2146 -262.327 -113.917 -156.568 312.811 PRESSAVG: 45621000 -12.7721 7.17931 -10.551 7.17931 -32.6449 20.6436 -10.551 20.6436 26.9346 GPRESSAVG: 45621000 -12.3183 6.52387 -11.496 8.70338 -35.2969 21.0114 -11.5788 21.7601 27.4882 TIMING: 45621000 CPU: 39675.2, 0.00837333/step Wall: 39675.2, 0.00837333/step, 10.1852 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45621000 1828.4811 10283.5455 6840.9377 73.7746 -67514.4251 -546.5547 0.0000 0.0000 21969.6061 -27064.6349 310.4636 -49034.2410 -26893.2663 310.8878 228.5548 253.1910 312191.9143 -6.1608 -6.7090 LDB: ============= START OF LOAD BALANCING ============== 39678.3 LDB: ============== END OF LOAD BALANCING =============== 39678.3 LDB: =============== DONE WITH MIGRATION ================ 39678.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39678.6 LDB: Largest compute 952 load 0.039586 is 13.4% of average load 0.296194 LDB: Average compute 0.010191 is 3.4% of average load 0.296194 LDB: TIME 39678.6 LOAD: AVG 0.296194 MAX 0.317172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39678.6 LOAD: AVG 0.296194 MAX 0.317172 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39678.6 LOAD: AVG 0.296194 MAX 0.312405 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39678.7 LDB: =============== DONE WITH MIGRATION ================ 39678.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45621500 -589.424 -61.2704 138.037 -61.2704 -424.954 -96.3155 138.037 -96.3155 -1343.24 GPRESSURE: 45621500 -582.203 54.4376 245.554 -173.017 -554.368 -153.65 381.957 -203.335 -1226.91 PRESSAVG: 45621500 14.9889 1.46742 -6.38512 1.46742 55.722 -41.6966 -6.38512 -41.6966 -6.3859 GPRESSAVG: 45621500 14.2403 4.04947 -6.75522 1.72261 57.5813 -42.3817 -7.99821 -40.6024 -5.05448 TIMING: 45621500 CPU: 39679.4, 0.00841672/step Wall: 39679.4, 0.00841672/step, 10.2368 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45621500 1909.2130 10376.5534 6872.5178 85.3081 -67836.0985 -725.3467 0.0000 0.0000 21839.7719 -27478.0810 308.6288 -49317.8529 -27311.7444 310.5524 -785.8718 -787.8278 311077.2777 21.4417 22.2557 PRESSURE: 45622000 -497.636 183.982 -299.181 183.982 13.7 492.365 -299.181 492.365 -440.516 GPRESSURE: 45622000 -462.292 191.146 -194.593 110.315 29.913 581.903 -439.795 433.23 -359.662 PRESSAVG: 45622000 -4.73898 -15.5467 -11.8736 -15.5467 -5.32139 1.98135 -11.8736 1.98135 -21.3325 GPRESSAVG: 45622000 -5.66391 -16.197 -13.0007 -13.6954 -5.26213 1.51672 -11.6324 4.30819 -21.9944 TIMING: 45622000 CPU: 39683.7, 0.00843813/step Wall: 39683.7, 0.00843813/step, 10.2617 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45622000 1889.0823 10237.7038 6802.8057 92.0903 -67789.1945 -677.6202 0.0000 0.0000 21955.1820 -27489.9506 310.2598 -49445.1326 -27315.5683 308.7480 -308.1506 -264.0138 311779.3696 -10.4643 -10.9735 PRESSURE: 45622500 469.578 -293.052 348.731 -293.052 40.4415 -119.796 348.731 -119.796 776.64 GPRESSURE: 45622500 427.77 -250.459 288.752 -210.809 94.5209 -138.301 203.638 -225.547 797.428 PRESSAVG: 45622500 -28.747 -10.9724 0.469072 -10.9724 72.6893 -3.04734 0.469072 -3.04734 -22.7572 GPRESSAVG: 45622500 -29.2196 -10.0677 0.474377 -10.0755 72.142 -2.2889 -0.49926 -3.71604 -22.8082 TIMING: 45622500 CPU: 39687.9, 0.00851921/step Wall: 39687.9, 0.00851921/step, 10.3591 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45622500 1876.9277 10322.1016 6814.1058 79.3041 -67896.0839 -585.6695 0.0000 0.0000 21928.7191 -27460.5950 309.8858 -49389.3142 -27286.0054 310.2949 428.8866 439.9063 310150.1808 7.0617 6.7047 LDB: ============= START OF LOAD BALANCING ============== 39691.9 LDB: ============== END OF LOAD BALANCING =============== 39691.9 LDB: =============== DONE WITH MIGRATION ================ 39691.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39692.2 LDB: Largest compute 952 load 0.038389 is 12.9% of average load 0.297289 LDB: Average compute 0.010201 is 3.4% of average load 0.297289 LDB: TIME 39692.2 LOAD: AVG 0.297289 MAX 0.331287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39692.2 LOAD: AVG 0.297289 MAX 0.331287 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39692.2 LOAD: AVG 0.297289 MAX 0.313138 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39692.2 LDB: =============== DONE WITH MIGRATION ================ 39692.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45623000 -850.821 19.0751 -197.269 19.0751 28.5719 -368.319 -197.269 -368.319 226.363 GPRESSURE: 45623000 -739.65 11.0709 -109.687 -164.759 -13.0541 -273.711 -145.739 -304.145 178.436 PRESSAVG: 45623000 -68.5386 -35.1676 -48.4688 -35.1676 54.6823 13.4373 -48.4688 13.4373 4.76142 GPRESSAVG: 45623000 -69.7793 -35.9975 -49.8072 -34.8149 53.0701 14.479 -48.7981 13.0952 3.18737 TIMING: 45623000 CPU: 39692.2, 0.00849146/step Wall: 39692.2, 0.00849146/step, 10.3242 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45623000 1851.5453 10202.7633 6847.3789 84.7771 -67655.6460 -717.3584 0.0000 0.0000 21889.1899 -27497.3499 309.3272 -49386.5398 -27325.7924 308.7368 -198.6288 -191.4228 309774.7205 -3.0316 -4.5073 PRESSURE: 45623500 155.942 146.845 423.136 146.845 248.979 -131.274 423.136 -131.274 -464.15 GPRESSURE: 45623500 85.4413 122.47 403.761 178.085 295.646 -265.313 351.901 -124.276 -397.35 PRESSAVG: 45623500 -36.6783 23.1202 -37.2104 23.1202 32.0533 16.2895 -37.2104 16.2895 -1.36567 GPRESSAVG: 45623500 -37.7103 22.9591 -37.3675 22.6042 31.1555 14.4193 -34.5875 16.8031 0.161867 TIMING: 45623500 CPU: 39696.4, 0.00844523/step Wall: 39696.4, 0.00844523/step, 10.2668 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45623500 1827.5203 10448.0726 6844.0810 70.3433 -68279.1471 -398.3053 0.0000 0.0000 21808.9133 -27678.5218 308.1928 -49487.4351 -27511.8439 309.0063 -19.7431 -5.4209 311437.4453 -1.9969 -2.1310 PRESSURE: 45624000 383.861 -33.0786 8.04792 -33.0786 584.856 -43.3768 8.04792 -43.3768 280.829 GPRESSURE: 45624000 404.294 25.6503 123.951 -91.8142 579.186 77.8138 -202.239 -113.364 310.836 PRESSAVG: 45624000 14.0011 -33.5192 -43.6351 -33.5192 33.7535 -12.3223 -43.6351 -12.3223 -23.2176 GPRESSAVG: 45624000 13.9543 -33.7677 -42.1662 -32.6137 31.9424 -11.32 -45.3536 -12.8862 -22.39 TIMING: 45624000 CPU: 39700.6, 0.00843841/step Wall: 39700.6, 0.00843841/step, 10.2574 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45624000 1837.4736 10391.1111 6824.5285 74.0696 -68052.0997 -433.5951 0.0000 0.0000 22108.4999 -27250.0121 312.4264 -49358.5120 -27076.8648 309.4841 416.5153 431.4386 310377.0134 8.1790 7.8356 LDB: ============= START OF LOAD BALANCING ============== 39705.4 LDB: ============== END OF LOAD BALANCING =============== 39705.4 LDB: =============== DONE WITH MIGRATION ================ 39705.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39705.7 LDB: Largest compute 144 load 0.037389 is 12.6% of average load 0.296756 LDB: Average compute 0.010193 is 3.4% of average load 0.296756 LDB: TIME 39705.7 LOAD: AVG 0.296756 MAX 0.317672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39705.7 LOAD: AVG 0.296756 MAX 0.317672 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39705.7 LOAD: AVG 0.296756 MAX 0.312696 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39705.7 LDB: =============== DONE WITH MIGRATION ================ 39705.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45624500 -140.658 61.6618 -172.969 61.6618 331.231 165.07 -172.969 165.07 495.907 GPRESSURE: 45624500 -105.596 50.8708 -201.805 -32.1948 235.88 218.098 -129.359 307.155 607.291 PRESSAVG: 45624500 -17.8255 -12.9679 44.0706 -12.9679 -16.7272 3.63006 44.0706 3.63006 -28.8519 GPRESSAVG: 45624500 -18.5371 -10.7593 44.1363 -12.1504 -15.4854 3.07185 44.9067 5.99545 -29.8379 TIMING: 45624500 CPU: 39704.8, 0.00845383/step Wall: 39704.8, 0.00845383/step, 10.2749 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45624500 1891.7159 10390.9557 6776.0150 78.3716 -67775.5669 -584.6132 0.0000 0.0000 21668.5325 -27554.5894 306.2090 -49223.1219 -27390.8109 310.2908 228.8269 245.8582 311669.2442 -21.1349 -21.2868 WRITING COORDINATES TO DCD FILE AT STEP 45625000 WRITING COORDINATES TO RESTART FILE AT STEP 45625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45625000 -66.6888 16.0502 -334.863 16.0502 132.986 -174.303 -334.863 -174.303 -357.903 GPRESSURE: 45625000 -30.2443 174.919 -308.896 -30.1087 75.0102 -237.029 -312.737 46.3415 -326.977 PRESSAVG: 45625000 16.8554 -23.106 3.86893 -23.106 32.9617 73.4977 3.86893 73.4977 -4.05161 GPRESSAVG: 45625000 15.63 -22.6214 6.79045 -24.6749 32.9304 74.8546 2.1497 74.0061 -1.95317 TIMING: 45625000 CPU: 39709, 0.00837706/step Wall: 39709, 0.00837706/step, 10.1805 hours remaining, 3851.671875 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: 45625000 1887.8897 10357.6409 6748.1993 71.4795 -67786.7499 -697.9995 0.0000 0.0000 21927.2723 -27492.2678 309.8654 -49419.5401 -27315.3356 308.6563 -97.2020 -94.0704 310811.6894 15.2552 15.5357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45625000 PRESSURE: 45625500 548.032 -420.785 13.8772 -420.785 -5.32017 103.065 13.8772 103.065 -9.94181 GPRESSURE: 45625500 501.081 -442.261 -61.0408 -294.143 -40.2191 146.617 -54.1648 -34.4322 105.651 PRESSAVG: 45625500 72.1274 5.88169 39.5329 5.88169 -20.7986 66.7049 39.5329 66.7049 1.20203 GPRESSAVG: 45625500 72.9451 5.03724 38.2708 6.318 -21.0275 67.2646 40.2684 64.3061 1.12589 TIMING: 45625500 CPU: 39713.2, 0.0083834/step Wall: 39713.2, 0.0083834/step, 10.187 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45625500 1851.9733 10293.5711 6812.5131 79.8601 -67824.4908 -554.8077 0.0000 0.0000 21970.4483 -27370.9326 310.4755 -49341.3808 -27198.7932 309.4963 177.5899 188.8379 310317.5736 17.5103 17.6812 LDB: ============= START OF LOAD BALANCING ============== 39718.8 LDB: ============== END OF LOAD BALANCING =============== 39718.8 LDB: =============== DONE WITH MIGRATION ================ 39718.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39719.1 LDB: Largest compute 3190 load 0.038520 is 12.9% of average load 0.297864 LDB: Average compute 0.010217 is 3.4% of average load 0.297864 LDB: TIME 39719.1 LOAD: AVG 0.297864 MAX 0.317296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39719.2 LOAD: AVG 0.297864 MAX 0.317296 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39719.2 LOAD: AVG 0.297864 MAX 0.314023 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39719.2 LDB: =============== DONE WITH MIGRATION ================ 39719.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45626000 199.525 153.942 -82.1171 153.942 -446.705 233.971 -82.1171 233.971 -346.315 GPRESSURE: 45626000 216.204 266.807 -198.691 228.101 -382.524 167.519 -221.91 32.7645 -324.436 PRESSAVG: 45626000 -1.90677 69.8454 35.4853 69.8454 5.16082 64.4676 35.4853 64.4676 -10.6884 GPRESSAVG: 45626000 -4.55459 70.8536 35.4543 71.0967 6.51001 64.7821 36.6832 65.2687 -11.0655 TIMING: 45626000 CPU: 39717.4, 0.00841653/step Wall: 39717.4, 0.00841653/step, 10.2261 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45626000 1854.6933 10252.5269 6837.2686 74.5266 -67666.2850 -734.7843 0.0000 0.0000 21853.3050 -27528.7489 308.8201 -49382.0539 -27348.9489 309.4694 -197.8318 -163.5853 311824.2984 -2.4781 -3.0367 PRESSURE: 45626500 -204.841 -490.071 153.627 -490.071 -515.451 244.928 153.627 244.928 -34.6096 GPRESSURE: 45626500 -231.066 -310.625 97.1474 -310.878 -476.214 235.925 433.624 155.633 25.3581 PRESSAVG: 45626500 53.4235 39.0931 -17.5618 39.0931 -23.6447 23.2189 -17.5618 23.2189 10.9639 GPRESSAVG: 45626500 54.7485 38.3874 -18.4929 37.9561 -23.6176 25.9601 -16.1323 23.7697 12.2565 TIMING: 45626500 CPU: 39721.6, 0.00843065/step Wall: 39721.6, 0.00843065/step, 10.2421 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45626500 1866.3775 10336.6770 6794.9364 86.0557 -67750.6873 -618.4157 0.0000 0.0000 21839.1629 -27445.8935 308.6202 -49285.0564 -27265.4647 308.2609 -251.6339 -227.3074 311198.4386 13.5809 14.4625 PRESSURE: 45627000 -342.509 556.335 45.8016 556.335 -28.0447 541.902 45.8016 541.902 -31.0244 GPRESSURE: 45627000 -321.718 329.128 105.756 165.086 -64.2312 524.296 -153.591 557.232 14.4502 PRESSAVG: 45627000 -29.2519 -6.65803 55.1054 -6.65803 12.1644 23.8873 55.1054 23.8873 -16.7581 GPRESSAVG: 45627000 -28.4668 -7.9521 56.8496 -7.46957 9.60609 22.7988 57.0636 24.3261 -16.4476 TIMING: 45627000 CPU: 39725.8, 0.00836747/step Wall: 39725.8, 0.00836747/step, 10.1642 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45627000 1854.0390 10461.8355 6835.5797 83.6255 -67758.1601 -475.2066 0.0000 0.0000 21940.7025 -27057.5845 310.0551 -48998.2870 -26893.6732 310.3276 -133.8595 -123.8330 311527.6442 -11.2819 -11.7694 PRESSURE: 45627500 -735.521 -583.548 -252.021 -583.548 -254.997 -94.9252 -252.021 -94.9252 -289.528 GPRESSURE: 45627500 -584.15 -370.211 -46.5505 -717.318 -408.383 9.11954 -208.205 165.211 -223.369 PRESSAVG: 45627500 29.8214 -36.3241 -16.3287 -36.3241 -45.885 -9.94839 -16.3287 -9.94839 3.87837 GPRESSAVG: 45627500 31.8613 -35.6098 -16.5133 -36.6046 -44.9507 -9.73358 -16.3775 -10.0948 3.26731 TIMING: 45627500 CPU: 39730, 0.00833256/step Wall: 39730, 0.00833256/step, 10.1206 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45627500 1875.5991 10266.6854 6806.0175 87.9023 -67475.3961 -701.0007 0.0000 0.0000 21960.0682 -27180.1242 310.3288 -49140.1925 -27003.4860 310.6035 -426.6821 -405.3007 312629.2722 -4.0617 -3.2740 LDB: ============= START OF LOAD BALANCING ============== 39732.2 LDB: ============== END OF LOAD BALANCING =============== 39732.2 LDB: =============== DONE WITH MIGRATION ================ 39732.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39732.6 LDB: Largest compute 134 load 0.042514 is 14.3% of average load 0.296561 LDB: Average compute 0.010188 is 3.4% of average load 0.296561 LDB: TIME 39732.6 LOAD: AVG 0.296561 MAX 0.316749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39732.6 LOAD: AVG 0.296561 MAX 0.316749 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39732.6 LOAD: AVG 0.296561 MAX 0.312292 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39732.6 LDB: =============== DONE WITH MIGRATION ================ 39732.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45628000 -61.1495 -452.194 -46.8521 -452.194 55.1399 64.3214 -46.8521 64.3214 -517.766 GPRESSURE: 45628000 -81.4961 -341.433 34.217 -454.229 89.991 167.706 55.886 -19.5385 -469.4 PRESSAVG: 45628000 -30.3491 -27.0422 -10.4058 -27.0422 6.70392 58.5876 -10.4058 58.5876 9.19263 GPRESSAVG: 45628000 -30.0057 -25.7806 -11.5158 -26.6422 7.08029 58.4922 -10.0334 59.6558 8.57817 TIMING: 45628000 CPU: 39734.2, 0.00836533/step Wall: 39734.2, 0.00836533/step, 10.1592 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45628000 1842.5277 10288.1520 6866.4061 87.2658 -67726.5934 -569.7880 0.0000 0.0000 22015.9958 -27196.0339 311.1192 -49212.0297 -27025.8863 310.9412 -174.5917 -153.6349 311313.6435 -4.8175 -4.7824 PRESSURE: 45628500 467.281 -126.799 169.679 -126.799 197.344 -133.527 169.679 -133.527 -247.177 GPRESSURE: 45628500 498.233 -26.4863 110.976 -110.927 265.62 -141.947 109.762 -32.5355 -235.495 PRESSAVG: 45628500 -41.2826 -36.4212 -37.0893 -36.4212 37.1579 25.6423 -37.0893 25.6423 -9.14674 GPRESSAVG: 45628500 -40.3269 -37.1236 -39.0826 -34.9831 39.5734 24.0769 -38.0254 25.755 -7.90763 TIMING: 45628500 CPU: 39738.4, 0.00837614/step Wall: 39738.4, 0.00837614/step, 10.1712 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45628500 1883.7534 10345.6535 6882.1284 104.2672 -67836.6491 -379.9220 0.0000 0.0000 21929.6989 -27071.0697 309.8996 -49000.7686 -26898.5280 311.3632 139.1496 176.1193 311966.7945 -4.4238 -2.8870 PRESSURE: 45629000 -346.945 -147.766 -60.8489 -147.766 42.445 -160.399 -60.8489 -160.399 597.615 GPRESSURE: 45629000 -328.8 -114.053 -135.489 -75.9645 93.7545 -20.3181 -157.673 -380.832 592.967 PRESSAVG: 45629000 -33.3085 -7.33735 -48.4028 -7.33735 42.9321 46.3102 -48.4028 46.3102 -20.3631 GPRESSAVG: 45629000 -34.1397 -4.00256 -49.2466 -8.23414 43.6021 45.6643 -49.2999 44.2005 -20.4829 TIMING: 45629000 CPU: 39742.6, 0.00841761/step Wall: 39742.6, 0.00841761/step, 10.2204 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45629000 1873.2575 10406.5776 6852.6566 80.3314 -67718.9294 -529.2018 0.0000 0.0000 21917.6649 -27117.6431 309.7296 -49035.3081 -26943.1694 310.3102 97.7050 119.3072 311973.7185 -3.5799 -3.6735 LDB: ============= START OF LOAD BALANCING ============== 39745.6 LDB: ============== END OF LOAD BALANCING =============== 39745.6 LDB: =============== DONE WITH MIGRATION ================ 39745.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39746 LDB: Largest compute 2950 load 0.038512 is 12.9% of average load 0.298207 LDB: Average compute 0.010213 is 3.4% of average load 0.298207 LDB: TIME 39746 LOAD: AVG 0.298207 MAX 0.318537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39746 LOAD: AVG 0.298207 MAX 0.318537 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39746 LOAD: AVG 0.298207 MAX 0.31389 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39746 LDB: =============== DONE WITH MIGRATION ================ 39746 Info: useSync: 1 useProxySync: 0 PRESSURE: 45629500 117.802 184.547 157.596 184.547 -169.074 -168.801 157.596 -168.801 -267.363 GPRESSURE: 45629500 42.1038 -51.0042 94.9706 44.5005 -72.9245 -174.321 89.4901 -293.907 -223.836 PRESSAVG: 45629500 -77.6892 -30.1468 -72.7201 -30.1468 78.22 -20.5964 -72.7201 -20.5964 6.39928 GPRESSAVG: 45629500 -75.3679 -32.369 -73.4388 -29.9165 76.0275 -21.226 -70.7974 -19.8139 5.93173 TIMING: 45629500 CPU: 39746.8, 0.00844455/step Wall: 39746.8, 0.00844455/step, 10.2519 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45629500 1856.9907 10319.1303 6887.6401 74.3727 -67763.1383 -613.0048 0.0000 0.0000 21952.5616 -27285.4475 310.2227 -49238.0091 -27113.8105 310.4705 -106.2116 -84.8856 311231.0562 2.3100 2.1971 PRESSURE: 45630000 96.5119 22.286 240.601 22.286 -305.768 -173.868 240.601 -173.868 -655.758 GPRESSURE: 45630000 99.2184 -203.804 202.991 100.486 -220.357 -244.225 358.653 -170.003 -579.282 PRESSAVG: 45630000 -41.0607 -41.3297 -24.6733 -41.3297 45.2552 48.019 -24.6733 48.019 14.7246 GPRESSAVG: 45630000 -43.6226 -39.717 -26.583 -39.9581 45.1088 48.2607 -23.746 46.8662 13.6578 TIMING: 45630000 CPU: 39751, 0.00838162/step Wall: 39751, 0.00838162/step, 10.1744 hours remaining, 3851.671875 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: 45630000 1867.4329 10274.1862 6806.6152 79.1941 -67730.7667 -717.1388 0.0000 0.0000 21851.8773 -27568.5998 308.7999 -49420.4770 -27391.2987 308.2524 -288.3379 -233.4734 312268.0158 6.3064 5.0480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45630000 WRITING COORDINATES TO DCD FILE AT STEP 45630000 WRITING COORDINATES TO RESTART FILE AT STEP 45630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45630500 125.791 -190.941 -43.5762 -190.941 -63.6281 -29.4485 -43.5762 -29.4485 395.881 GPRESSURE: 45630500 83.3742 7.71567 -149.786 -81.4441 8.66484 -61.7975 -191.136 -70.3615 478.955 PRESSAVG: 45630500 24.6688 20.4144 -46.2801 20.4144 -13.2639 -36.4398 -46.2801 -36.4398 3.88143 GPRESSAVG: 45630500 24.2349 19.8027 -45.9259 19.4554 -11.7832 -36.7708 -48.1832 -36.2232 3.03189 TIMING: 45630500 CPU: 39755.2, 0.00837761/step Wall: 39755.2, 0.00837761/step, 10.1683 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45630500 1875.2749 10365.3619 6786.6718 67.8880 -67949.4522 -588.1698 0.0000 0.0000 21921.9787 -27520.4468 309.7906 -49442.4255 -27340.0181 308.2796 152.6813 190.3313 310497.2466 5.0954 5.1612 LDB: ============= START OF LOAD BALANCING ============== 39759.1 LDB: ============== END OF LOAD BALANCING =============== 39759.1 LDB: =============== DONE WITH MIGRATION ================ 39759.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39759.4 LDB: Largest compute 952 load 0.042316 is 14.3% of average load 0.296830 LDB: Average compute 0.010222 is 3.4% of average load 0.296830 LDB: TIME 39759.4 LOAD: AVG 0.29683 MAX 0.315812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39759.4 LOAD: AVG 0.29683 MAX 0.315812 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39759.4 LOAD: AVG 0.29683 MAX 0.312039 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39759.4 LDB: =============== DONE WITH MIGRATION ================ 39759.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45631000 -402.767 -215.797 67.092 -215.797 -422.774 91.9152 67.092 91.9152 304.543 GPRESSURE: 45631000 -397.318 -148.685 -91.7729 -117.841 -280.247 136.141 -287.89 222.288 251.081 PRESSAVG: 45631000 38.1647 4.47798 -36.5637 4.47798 -35.8664 -8.64661 -36.5637 -8.64661 -0.315654 GPRESSAVG: 45631000 38.4679 2.9777 -38.8298 5.3488 -36.5854 -7.86866 -34.589 -8.77675 -0.998106 TIMING: 45631000 CPU: 39759.4, 0.00835893/step Wall: 39759.4, 0.00835893/step, 10.1445 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45631000 1889.4523 10468.6705 6825.9110 78.4097 -67720.6788 -635.7053 0.0000 0.0000 21928.3200 -27165.6207 309.8802 -49093.9407 -26997.4594 310.9954 -173.6659 -142.1617 312418.1852 0.6609 0.2948 PRESSURE: 45631500 383.277 85.1339 -387.718 85.1339 -407.634 -67.7705 -387.718 -67.7705 -395.296 GPRESSURE: 45631500 424.305 129.101 -429.617 24.2957 -323.931 -203.123 -177.467 -76.8869 -359.535 PRESSAVG: 45631500 -24.3744 15.4305 -41.3217 15.4305 -0.646444 42.2697 -41.3217 42.2697 -18.5543 GPRESSAVG: 45631500 -25.0727 17.7443 -41.5784 16.9676 -3.036 42.4856 -43.4487 41.3847 -18.8438 TIMING: 45631500 CPU: 39763.5, 0.00838609/step Wall: 39763.5, 0.00838609/step, 10.1763 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45631500 1863.0984 10365.0718 6825.4170 88.9469 -67319.6647 -981.1896 0.0000 0.0000 22071.8985 -27086.4216 311.9091 -49158.3201 -26912.9010 310.8275 -139.8844 -86.3870 311454.4623 -14.5250 -15.6508 PRESSURE: 45632000 -155.511 26.1905 278.594 26.1905 -23.1145 314.632 278.594 314.632 -514.459 GPRESSURE: 45632000 -74.4 -76.9423 192.702 -67.9804 -80.505 327.199 102.804 166.42 -433.76 PRESSAVG: 45632000 0.64105 10.513 -9.8169 10.513 -8.04244 29.9237 -9.8169 29.9237 -8.11396 GPRESSAVG: 45632000 0.231928 11.3556 -12.1181 11.1397 -8.11165 31.6883 -8.69398 31.2847 -8.49539 TIMING: 45632000 CPU: 39767.7, 0.00835896/step Wall: 39767.7, 0.00835896/step, 10.1422 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45632000 1897.1488 10344.9348 6821.8061 89.6968 -67669.2764 -651.4914 0.0000 0.0000 22071.7354 -27095.4459 311.9068 -49167.1813 -26918.1904 311.4628 -231.0280 -196.2216 311834.8455 -5.1718 -5.4584 LDB: ============= START OF LOAD BALANCING ============== 39772.5 LDB: ============== END OF LOAD BALANCING =============== 39772.5 LDB: =============== DONE WITH MIGRATION ================ 39772.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39772.8 LDB: Largest compute 952 load 0.041135 is 13.9% of average load 0.296354 LDB: Average compute 0.010194 is 3.4% of average load 0.296354 LDB: TIME 39772.8 LOAD: AVG 0.296354 MAX 0.321599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39772.8 LOAD: AVG 0.296354 MAX 0.321599 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39772.8 LOAD: AVG 0.296354 MAX 0.312506 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39772.8 LDB: =============== DONE WITH MIGRATION ================ 39772.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45632500 -262.044 -100.113 -223.791 -100.113 21.095 -99.5702 -223.791 -99.5702 -262.254 GPRESSURE: 45632500 -122.901 -114.819 -202.205 -16.6605 -64.5692 -50.2765 58.3724 -54.0255 -224.173 PRESSAVG: 45632500 -40.8073 -51.7543 -14.4305 -51.7543 -8.73766 4.26885 -14.4305 4.26885 -0.632818 GPRESSAVG: 45632500 -39.3847 -48.9871 -14.9669 -52.6967 -9.42729 2.5673 -15.8346 2.88676 -3.64124 TIMING: 45632500 CPU: 39771.9, 0.00841093/step Wall: 39771.9, 0.00841093/step, 10.2041 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45632500 1893.3716 10335.6775 6799.3126 83.2154 -67639.0654 -691.3523 0.0000 0.0000 21874.0237 -27344.8169 309.1129 -49218.8406 -27176.5891 310.0911 -167.7343 -137.2145 309755.3415 -16.7259 -17.4844 PRESSURE: 45633000 -401.353 -187.938 -237.261 -187.938 -718.178 212.376 -237.261 212.376 68.5613 GPRESSURE: 45633000 -294.282 -461.144 -296.909 -140.447 -788.706 150.357 -89.0291 403.723 110.565 PRESSAVG: 45633000 -44.7831 -30.8175 -25.8561 -30.8175 -8.36957 31.9252 -25.8561 31.9252 -16.3115 GPRESSAVG: 45633000 -44.8512 -33.8203 -23.8696 -29.9844 -9.41132 33.2361 -27.3697 31.2999 -16.5881 TIMING: 45633000 CPU: 39776.1, 0.0083298/step Wall: 39776.1, 0.0083298/step, 10.1045 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45633000 1919.0481 10248.9438 6798.1730 86.6820 -67634.5318 -747.7836 0.0000 0.0000 21984.6466 -27344.8218 310.6761 -49329.4685 -27168.6492 309.1272 -350.3231 -324.1410 311507.6803 -23.1547 -23.6169 PRESSURE: 45633500 108.86 -270.498 -264.675 -270.498 -425.364 -40.5576 -264.675 -40.5576 150.295 GPRESSURE: 45633500 95.1725 -302.253 -162.559 -237.827 -292.082 -77.9071 -509.61 -137.949 142.347 PRESSAVG: 45633500 4.4771 8.30798 11.0505 8.30798 -11.6617 45.1363 11.0505 45.1363 26.3982 GPRESSAVG: 45633500 4.93219 10.772 11.7766 10.0229 -12.8163 43.9823 10.6231 44.2024 24.7885 TIMING: 45633500 CPU: 39780.3, 0.00840322/step Wall: 39780.3, 0.00840321/step, 10.1924 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45633500 1851.7121 10446.0977 6796.6470 78.7064 -67591.3738 -806.6574 0.0000 0.0000 22031.7834 -27193.0846 311.3423 -49224.8679 -27018.2712 310.3775 -55.4032 -18.1877 310509.9895 6.4045 5.6348 LDB: ============= START OF LOAD BALANCING ============== 39785.9 LDB: ============== END OF LOAD BALANCING =============== 39785.9 LDB: =============== DONE WITH MIGRATION ================ 39785.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39786.2 LDB: Largest compute 90 load 0.039273 is 13.2% of average load 0.298052 LDB: Average compute 0.010273 is 3.4% of average load 0.298052 LDB: TIME 39786.2 LOAD: AVG 0.298052 MAX 0.317721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39786.2 LOAD: AVG 0.298052 MAX 0.317721 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39786.2 LOAD: AVG 0.298052 MAX 0.314338 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39786.3 LDB: =============== DONE WITH MIGRATION ================ 39786.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45634000 -382.214 -61.3638 -435.597 -61.3638 -518.523 290.984 -435.597 290.984 -92.8377 GPRESSURE: 45634000 -292.366 -166.163 -385.495 -10.2967 -503.048 348.702 -170.669 216.989 -102.904 PRESSAVG: 45634000 68.5454 14.5083 -8.93974 14.5083 -37.9654 59.631 -8.93974 59.631 30.8157 GPRESSAVG: 45634000 68.7159 14.7705 -7.69917 12.3063 -38.4987 60.5329 -8.2608 58.9736 30.6185 TIMING: 45634000 CPU: 39784.5, 0.00845282/step Wall: 39784.5, 0.00845282/step, 10.2514 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45634000 1893.6084 10334.4080 6804.9888 85.3201 -67711.5379 -677.0814 0.0000 0.0000 21913.6363 -27356.6576 309.6727 -49270.2939 -27174.4878 311.3046 -331.1917 -299.4395 311040.8988 20.4652 20.2786 PRESSURE: 45634500 -29.4459 -209.108 -9.26789 -209.108 -325.071 -68.8381 -9.26789 -68.8381 -412.18 GPRESSURE: 45634500 73.6525 -116.09 1.30043 -149.871 -307.636 36.3657 -139.221 -189.961 -427.343 PRESSAVG: 45634500 -40.069 -11.1195 -52.7298 -11.1195 -5.51749 46.0725 -52.7298 46.0725 -0.949572 GPRESSAVG: 45634500 -38.7463 -9.25993 -50.8293 -14.0903 -4.66574 44.4628 -54.5271 44.8611 -2.86576 TIMING: 45634500 CPU: 39788.7, 0.00843905/step Wall: 39788.7, 0.00843905/step, 10.2335 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45634500 1873.0511 10226.2027 6889.3937 86.0288 -67911.3481 -533.0787 0.0000 0.0000 21789.4616 -27580.2889 307.9179 -49369.7505 -27403.9123 309.0894 -255.5659 -220.4423 311553.5067 -15.5120 -15.4259 WRITING COORDINATES TO DCD FILE AT STEP 45635000 WRITING COORDINATES TO RESTART FILE AT STEP 45635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45635000 103.22 -131.316 -177.631 -131.316 -100.851 259.403 -177.631 259.403 114.373 GPRESSURE: 45635000 123.528 47.7469 -69.902 -101.154 -148.025 252.952 -266.413 449.123 179.076 PRESSAVG: 45635000 58.5789 -15.4301 -43.3245 -15.4301 -93.3206 23.2331 -43.3245 23.2331 13.3359 GPRESSAVG: 45635000 59.5262 -16.7852 -44.7044 -13.1652 -93.7566 25.405 -41.0583 24.5836 14.519 TIMING: 45635000 CPU: 39792.9, 0.00838542/step Wall: 39792.9, 0.00838542/step, 10.1673 hours remaining, 3851.671875 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: 45635000 1819.2869 10333.6439 6818.4613 86.1750 -67933.4649 -555.5873 0.0000 0.0000 22015.7383 -27415.7468 311.1155 -49431.4852 -27238.6814 309.2544 38.9141 51.5265 310980.9108 -7.1353 -6.5705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45635000 PRESSURE: 45635500 -589.219 35.5662 -12.6238 35.5662 -372.282 189.625 -12.6238 189.625 337.994 GPRESSURE: 45635500 -496.825 55.6791 -42.0899 -78.716 -292.203 383.688 -43.55 64.2727 304.688 PRESSAVG: 45635500 10.6732 12.9804 -13.8075 12.9804 26.3801 -4.17368 -13.8075 -4.17368 6.42446 GPRESSAVG: 45635500 8.42787 14.2161 -12.3387 12.831 27.8727 -4.50742 -15.9381 -7.05244 6.61342 TIMING: 45635500 CPU: 39797.1, 0.00836741/step Wall: 39797.1, 0.00836741/step, 10.1443 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45635500 1868.6242 10303.7498 6794.6436 75.0390 -67668.8903 -672.5844 0.0000 0.0000 21980.0099 -27319.4082 310.6106 -49299.4182 -27149.3195 309.9683 -207.8357 -161.4466 311270.4427 14.4926 14.3046 LDB: ============= START OF LOAD BALANCING ============== 39799.4 LDB: ============== END OF LOAD BALANCING =============== 39799.4 LDB: =============== DONE WITH MIGRATION ================ 39799.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39799.7 LDB: Largest compute 132 load 0.039317 is 13.3% of average load 0.296396 LDB: Average compute 0.010208 is 3.4% of average load 0.296396 LDB: TIME 39799.7 LOAD: AVG 0.296396 MAX 0.315436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39799.7 LOAD: AVG 0.296396 MAX 0.315436 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39799.7 LOAD: AVG 0.296396 MAX 0.312609 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39799.7 LDB: =============== DONE WITH MIGRATION ================ 39799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45636000 513.416 49.3034 70.0073 49.3034 262.435 22.3216 70.0073 22.3216 1474.8 GPRESSURE: 45636000 662.196 -52.6079 -29.4049 214.474 270.223 -101.562 38.6485 -96.2047 1334.33 PRESSAVG: 45636000 23.7009 13.3372 -3.33412 13.3372 21.6905 -19.9719 -3.33412 -19.9719 -3.27553 GPRESSAVG: 45636000 22.286 10.5751 -3.8368 16.509 23.0756 -23.0734 -2.79484 -20.4143 -4.23087 TIMING: 45636000 CPU: 39801.3, 0.00840012/step Wall: 39801.3, 0.00840012/step, 10.1828 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45636000 1871.6848 10291.6167 6843.0778 80.4402 -67942.9381 -436.6816 0.0000 0.0000 22011.8871 -27280.9131 311.0611 -49292.8001 -27106.2056 310.8517 750.2178 755.5846 312020.6170 14.0386 13.7102 PRESSURE: 45636500 192.948 -42.6908 201.676 -42.6908 2.54773 143.941 201.676 143.941 114.005 GPRESSURE: 45636500 202.06 -72.6373 146.022 -65.4761 45.2181 37.1307 130.805 287.257 177.018 PRESSAVG: 45636500 17.8988 32.4633 40.9573 32.4633 14.8851 82.5752 40.9573 82.5752 -5.6712 GPRESSAVG: 45636500 19.7936 33.5349 40.6525 30.5161 13.2498 84.1598 39.9766 82.8448 -4.80365 TIMING: 45636500 CPU: 39805.5, 0.00837162/step Wall: 39805.5, 0.00837162/step, 10.1471 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45636500 1882.8652 10277.5184 6841.0675 98.1454 -67957.5101 -429.0910 0.0000 0.0000 21999.1746 -27287.8300 310.8814 -49287.0046 -27112.7670 310.0677 103.1669 141.4322 311240.9848 9.0376 9.4132 PRESSURE: 45637000 -338.916 -177.662 -235.851 -177.662 -298.292 -107.11 -235.851 -107.11 -355.753 GPRESSURE: 45637000 -213.739 -100.775 -296.189 -103.814 -260.212 -30.4839 -335.094 -117.712 -476.973 PRESSAVG: 45637000 60.9538 37.8458 13.5726 37.8458 -60.4153 75.4692 13.5726 75.4692 -9.10369 GPRESSAVG: 45637000 63.0193 35.0304 12.5993 38.4311 -59.2657 75.5647 15.0782 73.7107 -8.03417 TIMING: 45637000 CPU: 39809.7, 0.00829798/step Wall: 39809.7, 0.00829798/step, 10.0567 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45637000 1891.5504 10366.8833 6799.6116 73.5118 -67761.6391 -582.4243 0.0000 0.0000 21842.6801 -27369.8262 308.6699 -49212.5063 -27199.8671 309.6885 -330.9870 -316.9749 313164.8446 -2.8551 -1.4269 LDB: ============= START OF LOAD BALANCING ============== 39812.7 LDB: ============== END OF LOAD BALANCING =============== 39812.7 LDB: =============== DONE WITH MIGRATION ================ 39812.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39813 LDB: Largest compute 2960 load 0.038379 is 13.0% of average load 0.295969 LDB: Average compute 0.010152 is 3.4% of average load 0.295969 LDB: TIME 39813 LOAD: AVG 0.295969 MAX 0.318134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39813 LOAD: AVG 0.295969 MAX 0.318134 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39813 LOAD: AVG 0.295969 MAX 0.312063 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39813.1 LDB: =============== DONE WITH MIGRATION ================ 39813.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45637500 96.5927 -46.7908 -489.686 -46.7908 -415.298 -134.678 -489.686 -134.678 71.8515 GPRESSURE: 45637500 55.4287 49.9999 -515.022 -3.68767 -86.999 -138.646 -362.659 -268.657 -136.279 PRESSAVG: 45637500 65.8615 -57.4052 -49.7005 -57.4052 -63.168 -32.9106 -49.7005 -32.9106 -10.813 GPRESSAVG: 45637500 67.8236 -57.6336 -53.0209 -59.1961 -63.5372 -34.0022 -48.5842 -34.2159 -11.7658 TIMING: 45637500 CPU: 39813.8, 0.00835627/step Wall: 39813.8, 0.00835627/step, 10.1262 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45637500 1880.8154 10381.9989 6827.3868 79.5278 -67585.1424 -683.1028 0.0000 0.0000 21839.8690 -27258.6473 308.6302 -49098.5163 -27082.2156 310.6502 -82.2847 -55.9496 311451.6180 -2.7065 -2.4931 PRESSURE: 45638000 -171.928 -72.3292 213.917 -72.3292 -158.487 -96.5316 213.917 -96.5316 -76.6907 GPRESSURE: 45638000 -148.683 -168.013 173.958 -193.505 -54.4346 -88.4632 110.308 -209.764 -155.524 PRESSAVG: 45638000 -92.2654 2.2467 -23.3963 2.2467 55.1245 -29.4583 -23.3963 -29.4583 35.4182 GPRESSAVG: 45638000 -92.4162 2.19472 -21.352 3.59883 55.8778 -31.9422 -25.0649 -29.5948 35.3931 TIMING: 45638000 CPU: 39818, 0.0084049/step Wall: 39818, 0.0084049/step, 10.1839 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45638000 1849.0905 10329.5446 6838.7211 84.6195 -67528.0505 -690.0630 0.0000 0.0000 21998.0744 -27118.0634 310.8659 -49116.1377 -26944.9312 310.5221 -135.7020 -119.5472 312040.1165 -0.5743 -0.3817 PRESSURE: 45638500 -218.405 -117.564 266.071 -117.564 231.334 5.25657 266.071 5.25657 -270.643 GPRESSURE: 45638500 -259.746 -126.304 196.633 -125.182 298.868 -36.7861 108.784 58.5638 -204.024 PRESSAVG: 45638500 10.7143 -23.5547 -70.7231 -23.5547 74.4205 -52.8025 -70.7231 -52.8025 -17.7651 GPRESSAVG: 45638500 9.98938 -25.5404 -70.9461 -24.5382 74.2045 -51.71 -71.1975 -53.5274 -17.5143 TIMING: 45638500 CPU: 39822.2, 0.00836173/step Wall: 39822.2, 0.00836173/step, 10.1305 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45638500 1894.1293 10416.5138 6911.5372 94.9533 -67585.2387 -798.2464 0.0000 0.0000 21767.4787 -27298.8730 307.6072 -49066.3516 -27130.7388 310.8851 -85.9045 -54.9673 311714.5424 22.4566 22.2265 LDB: ============= START OF LOAD BALANCING ============== 39826.1 LDB: ============== END OF LOAD BALANCING =============== 39826.1 LDB: =============== DONE WITH MIGRATION ================ 39826.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39826.5 LDB: Largest compute 952 load 0.043219 is 14.5% of average load 0.297285 LDB: Average compute 0.010220 is 3.4% of average load 0.297285 LDB: TIME 39826.5 LOAD: AVG 0.297285 MAX 0.318362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39826.5 LOAD: AVG 0.297285 MAX 0.318362 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39826.5 LOAD: AVG 0.297285 MAX 0.313525 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39826.5 LDB: =============== DONE WITH MIGRATION ================ 39826.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45639000 567.062 68.8947 -80.5597 68.8947 -338.539 295.358 -80.5597 295.358 162.852 GPRESSURE: 45639000 417.889 171.041 20.411 44.3602 -189.508 463.701 180.843 185.422 125.056 PRESSAVG: 45639000 -56.2295 -51.7156 -46.0621 -51.7156 74.641 48.097 -46.0621 48.097 23.9233 GPRESSAVG: 45639000 -57.6845 -52.3779 -46.1237 -50.377 75.8316 46.8925 -45.0416 45.9281 20.5848 TIMING: 45639000 CPU: 39826.4, 0.00839511/step Wall: 39826.4, 0.00839511/step, 10.1697 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45639000 1912.0913 10452.4825 6850.0707 75.7306 -67727.7543 -531.1258 0.0000 0.0000 21766.4063 -27202.0987 307.5921 -48968.5050 -27028.6355 309.4462 130.4585 117.8125 310906.4924 14.1116 12.9106 PRESSURE: 45639500 459.491 -107.79 118.335 -107.79 362.371 23.7888 118.335 23.7888 700.248 GPRESSURE: 45639500 546.115 -191.86 -5.15186 -208.181 294.19 -47.0421 107.13 225.704 761.69 PRESSAVG: 45639500 -16.3723 2.74088 16.8085 2.74088 67.1707 -16.2334 16.8085 -16.2334 18.7294 GPRESSAVG: 45639500 -15.8166 2.26336 15.456 3.85767 65.6588 -16.1667 15.0623 -17.0075 20.7437 TIMING: 45639500 CPU: 39830.6, 0.00839032/step Wall: 39830.6, 0.00839033/step, 10.1628 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45639500 1832.3577 10337.7501 6805.8555 90.1859 -67728.1057 -565.9068 0.0000 0.0000 21902.5578 -27325.3055 309.5161 -49227.8634 -27146.3473 310.5112 507.3700 533.9985 311545.0004 23.1759 23.5286 WRITING COORDINATES TO DCD FILE AT STEP 45640000 WRITING COORDINATES TO RESTART FILE AT STEP 45640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45640000 -354.096 204.881 84.1617 204.881 258.199 49.5732 84.1617 49.5732 71.6921 GPRESSURE: 45640000 -382.17 46.9455 234.808 -18.4295 211.863 12.701 18.766 -80.3951 173.459 PRESSAVG: 45640000 20.4507 -11.5181 16.0471 -11.5181 -6.31525 -7.90094 16.0471 -7.90094 -36.0262 GPRESSAVG: 45640000 21.8241 -12.5084 14.8574 -12.8792 -5.26044 -9.74559 16.4254 -8.3702 -35.3242 TIMING: 45640000 CPU: 39834.8, 0.00840552/step Wall: 39834.8, 0.00840552/step, 10.18 hours remaining, 3851.671875 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: 45640000 1831.7953 10325.8599 6788.0424 90.2812 -67367.0729 -963.9115 0.0000 0.0000 21869.8074 -27425.1983 309.0533 -49295.0057 -27250.1549 309.2505 -8.0683 1.0508 310838.1388 -7.2969 -6.2535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45640000 LDB: ============= START OF LOAD BALANCING ============== 39839.6 LDB: ============== END OF LOAD BALANCING =============== 39839.6 LDB: =============== DONE WITH MIGRATION ================ 39839.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39839.9 LDB: Largest compute 952 load 0.041369 is 13.9% of average load 0.298646 LDB: Average compute 0.010256 is 3.4% of average load 0.298646 LDB: TIME 39839.9 LOAD: AVG 0.298646 MAX 0.317247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39839.9 LOAD: AVG 0.298646 MAX 0.317247 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39839.9 LOAD: AVG 0.298646 MAX 0.314678 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39839.9 LDB: =============== DONE WITH MIGRATION ================ 39839.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45640500 233.53 498.822 139.898 498.822 -59.6723 72.4475 139.898 72.4475 25.3838 GPRESSURE: 45640500 183.654 259.03 94.1348 414.754 -71.6269 41.2865 192.489 36.7559 156.652 PRESSAVG: 45640500 -14.2181 -50.6512 -5.05706 -50.6512 51.6095 12.2106 -5.05706 12.2106 -24.7132 GPRESSAVG: 45640500 -11.8395 -52.5519 -4.13094 -51.3964 52.0255 12.5974 -4.68288 12.7754 -25.0643 TIMING: 45640500 CPU: 39839, 0.00840799/step Wall: 39839, 0.00840799/step, 10.1818 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45640500 1892.7806 10516.4689 6891.4052 90.6358 -67685.5631 -744.7743 0.0000 0.0000 21958.7383 -27080.3085 310.3100 -49039.0468 -26919.6632 310.4006 66.4140 89.5597 310109.2837 4.2261 5.0405 PRESSURE: 45641000 -123.391 81.2703 -3.66862 81.2703 -279.493 -8.82234 -3.66862 -8.82234 -182.415 GPRESSURE: 45641000 -219.12 131.493 -97.6643 13.1098 -317.569 21.0024 48.6774 -22.4111 -47.7204 PRESSAVG: 45641000 -1.25154 -19.6734 10.3973 -19.6734 -15.5728 -31.8498 10.3973 -31.8498 -0.199993 GPRESSAVG: 45641000 -0.100471 -18.8936 11.1402 -17.9061 -16.5683 -32.3639 10.1732 -31.9337 -2.0059 TIMING: 45641000 CPU: 39843.2, 0.00838587/step Wall: 39843.2, 0.00838587/step, 10.1539 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45641000 1858.6476 10359.6445 6868.9606 85.4133 -67592.2627 -680.8005 0.0000 0.0000 21834.5607 -27265.8364 308.5552 -49100.3971 -27099.1023 310.3172 -195.0995 -194.8032 311934.4638 -5.6748 -6.2249 PRESSURE: 45641500 -256.607 31.2063 -137.074 31.2063 217.697 -123.354 -137.074 -123.354 305.439 GPRESSURE: 45641500 -140.883 191.562 -322.537 52.4653 226.073 -146.13 -48.5526 -94.5405 216.618 PRESSAVG: 45641500 -107.8 -33.8249 16.5484 -33.8249 85.8291 -39.363 16.5484 -39.363 -17.2029 GPRESSAVG: 45641500 -108.664 -35.7675 16.7103 -34.0176 86.6318 -38.8609 19.5668 -35.9883 -17.2648 TIMING: 45641500 CPU: 39847.4, 0.00842179/step Wall: 39847.4, 0.00842179/step, 10.1962 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45641500 1834.4153 10413.2009 6865.5221 77.2829 -67585.3097 -675.1398 0.0000 0.0000 21846.0543 -27223.9740 308.7176 -49070.0283 -27054.0217 309.5181 88.8429 100.6023 311340.0272 -13.0580 -13.0990 LDB: ============= START OF LOAD BALANCING ============== 39853 LDB: ============== END OF LOAD BALANCING =============== 39853 LDB: =============== DONE WITH MIGRATION ================ 39853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39853.3 LDB: Largest compute 952 load 0.043357 is 14.6% of average load 0.297844 LDB: Average compute 0.010237 is 3.4% of average load 0.297844 LDB: TIME 39853.3 LOAD: AVG 0.297844 MAX 0.327918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39853.3 LOAD: AVG 0.297844 MAX 0.327918 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39853.3 LOAD: AVG 0.297844 MAX 0.313373 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39853.3 LDB: =============== DONE WITH MIGRATION ================ 39853.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45642000 20.5385 50.2774 -378.565 50.2774 114.096 143.397 -378.565 143.397 -307.989 GPRESSURE: 45642000 180.549 -104.67 -426.093 35.4689 -6.18358 87.8981 -282.287 93.5577 -330.473 PRESSAVG: 45642000 -43.3643 -38.034 -9.34033 -38.034 0.899848 10.8671 -9.34033 10.8671 -1.50249 GPRESSAVG: 45642000 -43.8341 -39.5531 -9.59519 -34.5292 2.68069 11.7978 -10.9817 10.6466 -3.48292 TIMING: 45642000 CPU: 39851.6, 0.00840658/step Wall: 39851.6, 0.00840658/step, 10.1766 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45642000 1791.0641 10267.3339 6916.1852 77.4658 -67657.5238 -630.1853 0.0000 0.0000 21965.7151 -27269.9451 310.4086 -49235.6601 -27095.3776 310.6287 -57.7847 -52.0359 310954.9326 -14.6556 -14.8788 PRESSURE: 45642500 -68.5295 -237.141 -170.977 -237.141 -95.6422 260.142 -170.977 260.142 -99.4792 GPRESSURE: 45642500 -1.20513 -405.845 -156.311 -363.818 -177.479 220.092 -155.391 316.1 -64.9876 PRESSAVG: 45642500 20.3319 -54.5331 33.6743 -54.5331 4.16047 -15.506 33.6743 -15.506 35.9321 GPRESSAVG: 45642500 19.5764 -50.6844 34.4966 -54.135 5.00384 -17.1231 30.9976 -16.1463 35.1034 TIMING: 45642500 CPU: 39855.8, 0.00837193/step Wall: 39855.8, 0.00837193/step, 10.1335 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45642500 1846.0902 10342.1897 6899.4365 94.8270 -67736.1599 -639.8360 0.0000 0.0000 21898.2511 -27295.2015 309.4552 -49193.4526 -27122.5877 310.1753 -87.8836 -81.2238 311298.9026 20.1415 19.8945 PRESSURE: 45643000 385.868 233.224 -173.74 233.224 -160.35 -11.481 -173.74 -11.481 -1210.82 GPRESSURE: 45643000 340.989 224.788 -65.2331 365.482 -148.082 -19.7722 -195.181 92.11 -1129.24 PRESSAVG: 45643000 10.7332 0.0773672 17.7004 0.0773672 24.9943 36.1547 17.7004 36.1547 17.601 GPRESSAVG: 45643000 9.91267 -0.647567 16.144 -0.248902 20.5369 36.3563 18.6544 39.95 20.5759 TIMING: 45643000 CPU: 39860, 0.00839227/step Wall: 39860, 0.00839227/step, 10.157 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45643000 1870.2568 10264.9160 6876.0716 88.3107 -67707.4648 -811.2536 0.0000 0.0000 21757.0686 -27662.0947 307.4601 -49419.1633 -27487.5210 309.4301 -328.4353 -312.1095 310247.1458 17.7762 17.0085 PRESSURE: 45643500 526.171 -287.187 -487.508 -287.187 195.918 160.34 -487.508 160.34 -344.31 GPRESSURE: 45643500 632.846 -146.552 -433.205 -306.367 148.503 274.263 -532.508 17.7626 -329.504 PRESSAVG: 45643500 61.8523 16.5885 -33.3914 16.5885 -68.6223 27.9521 -33.3914 27.9521 3.9636 GPRESSAVG: 45643500 60.4115 16.2501 -33.0676 15.4464 -65.5626 27.6622 -32.9338 25.3413 3.79764 TIMING: 45643500 CPU: 39864.2, 0.00838506/step Wall: 39864.2, 0.00838506/step, 10.1471 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45643500 1891.2281 10203.9359 6782.7086 84.0877 -67787.6578 -645.1282 0.0000 0.0000 21850.7496 -27620.0762 308.7840 -49470.8257 -27452.7946 308.1904 125.9266 150.6150 309945.4519 -0.9355 -0.4512 LDB: ============= START OF LOAD BALANCING ============== 39866.4 LDB: ============== END OF LOAD BALANCING =============== 39866.4 LDB: =============== DONE WITH MIGRATION ================ 39866.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39866.8 LDB: Largest compute 952 load 0.039953 is 13.4% of average load 0.298022 LDB: Average compute 0.010237 is 3.4% of average load 0.298022 LDB: TIME 39866.8 LOAD: AVG 0.298022 MAX 0.326921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39866.8 LOAD: AVG 0.298022 MAX 0.326921 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39866.8 LOAD: AVG 0.298022 MAX 0.313964 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39866.8 LDB: =============== DONE WITH MIGRATION ================ 39866.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45644000 -151.128 129.669 -608.458 129.669 -246.963 -301.32 -608.458 -301.32 131.686 GPRESSURE: 45644000 64.8066 195.371 -647.843 187.968 -349.502 -442.257 -508.172 -224.191 76.411 PRESSAVG: 45644000 70.4431 -44.7692 -61.94 -44.7692 -104.972 -38.1058 -61.94 -38.1058 -1.02646 GPRESSAVG: 45644000 70.3616 -45.2781 -58.7388 -44.8193 -104.656 -38.991 -63.1698 -36.1736 -0.91352 TIMING: 45644000 CPU: 39868.4, 0.00840765/step Wall: 39868.4, 0.00840765/step, 10.1733 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45644000 1870.8740 10353.7944 6828.9538 83.3586 -67841.2220 -655.9623 0.0000 0.0000 21900.8766 -27459.3268 309.4923 -49360.2035 -27276.5898 309.7712 -88.8015 -69.4282 310218.7125 -11.8519 -11.7361 PRESSURE: 45644500 7.97934 -115.299 -423.282 -115.299 140.854 -229.062 -423.282 -229.062 -1042.57 GPRESSURE: 45644500 67.7329 -75.3914 -630.582 -150.281 45.1874 -333.045 -251.51 6.38772 -994.814 PRESSAVG: 45644500 67.739 12.4741 -46.3301 12.4741 -19.9244 -59.2119 -46.3301 -59.2119 9.78665 GPRESSAVG: 45644500 67.2433 10.9955 -45.1968 12.309 -19.3322 -57.2344 -47.0347 -59.6669 12.0422 TIMING: 45644500 CPU: 39872.6, 0.00839177/step Wall: 39872.6, 0.00839177/step, 10.1529 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45644500 1905.3710 10386.0293 6882.3409 82.5908 -67774.4025 -683.9869 0.0000 0.0000 21839.7422 -27362.3152 308.6284 -49202.0574 -27191.5028 310.2909 -297.9132 -293.9645 311329.9948 19.2004 19.9844 WRITING COORDINATES TO DCD FILE AT STEP 45645000 WRITING COORDINATES TO RESTART FILE AT STEP 45645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45645000 47.0958 44.0666 472.977 44.0666 600.473 -40.8269 472.977 -40.8269 377.389 GPRESSURE: 45645000 161.45 165.246 492.995 -60.2845 585.131 -127.452 435.674 23.8934 248.653 PRESSAVG: 45645000 66.5928 -5.90927 -17.5371 -5.90927 -89.7951 2.60383 -17.5371 2.60383 -28.4576 GPRESSAVG: 45645000 64.7652 -3.08232 -16.5265 -7.77807 -90.1962 2.39027 -18.6048 5.41015 -28.868 TIMING: 45645000 CPU: 39876.8, 0.00840637/step Wall: 39876.8, 0.00840636/step, 10.1694 hours remaining, 3851.671875 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: 45645000 1898.3099 10585.5256 6826.7483 85.8977 -68064.8998 -419.7737 0.0000 0.0000 21937.4654 -27150.7266 310.0094 -49088.1920 -26987.8092 310.5976 341.6527 331.7448 310788.7083 -17.2199 -18.0997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45645000 LDB: ============= START OF LOAD BALANCING ============== 39879.9 LDB: ============== END OF LOAD BALANCING =============== 39879.9 LDB: =============== DONE WITH MIGRATION ================ 39879.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39880.2 LDB: Largest compute 952 load 0.041195 is 14.0% of average load 0.295167 LDB: Average compute 0.010152 is 3.4% of average load 0.295167 LDB: TIME 39880.2 LOAD: AVG 0.295167 MAX 0.313654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39880.2 LOAD: AVG 0.295167 MAX 0.313654 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39880.2 LOAD: AVG 0.295167 MAX 0.311069 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39880.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39880.2 PRESSURE: 45645500 464.039 -19.7475 -62.3784 -19.7475 -487.615 -318.72 -62.3784 -318.72 543.445 GPRESSURE: 45645500 521.666 -70.6755 -137.253 -23.5109 -308.821 -351.048 -286.315 -126.437 383.931 PRESSAVG: 45645500 -15.9261 49.8342 28.3429 49.8342 -24.8832 -20.91 28.3429 -20.91 -4.6154 GPRESSAVG: 45645500 -12.6697 47.194 27.3657 49.89 -24.048 -20.9645 26.8969 -19.8329 -4.30852 TIMING: 45645500 CPU: 39881, 0.00839358/step Wall: 39881, 0.00839358/step, 10.1527 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45645500 1882.2251 10344.0743 6831.4979 102.2738 -67900.8848 -559.3268 0.0000 0.0000 22084.4789 -27215.6616 312.0869 -49300.1405 -27040.5682 310.6571 173.2898 198.9251 311235.2843 -15.1416 -13.6754 PRESSURE: 45646000 -202.041 167.569 147.961 167.569 -4.12992 69.2274 147.961 69.2274 204.48 GPRESSURE: 45646000 -30.623 81.4954 231.143 263.958 -28.1611 -4.05995 362.02 227.13 113.257 PRESSAVG: 45646000 24.8406 -7.77234 20.727 -7.77234 -20.9335 20.849 20.727 20.849 8.9264 GPRESSAVG: 45646000 28.068 -10.1915 21.0045 -5.78166 -21.7506 20.2042 22.7613 20.1487 8.63297 TIMING: 45646000 CPU: 39885.2, 0.00833761/step Wall: 39885.2, 0.00833761/step, 10.0839 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45646000 1887.9916 10324.5052 6888.5626 85.4533 -67690.1815 -549.8419 0.0000 0.0000 21908.2275 -27145.2832 309.5962 -49053.5107 -26968.6076 310.2567 -0.5636 18.1575 312474.0847 4.2778 4.9835 PRESSURE: 45646500 42.67 85.0284 -10.2289 85.0284 -211.788 -266.75 -10.2289 -266.75 -432.725 GPRESSURE: 45646500 151.529 237.449 -50.1934 159.943 -313.822 -306.181 -66.1876 -369.66 -379.988 PRESSAVG: 45646500 72.8099 36.5066 -3.52967 36.5066 -22.8769 27.3464 -3.52967 27.3464 -2.13283 GPRESSAVG: 45646500 71.4943 35.87 -2.59237 35.3862 -22.1529 27.9473 -4.78961 28.7202 -1.12865 TIMING: 45646500 CPU: 39889.3, 0.00836149/step Wall: 39889.3, 0.00836149/step, 10.1116 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45646500 1871.4743 10352.8809 6778.4646 89.2589 -68018.6245 -506.1216 0.0000 0.0000 22085.4339 -27347.2335 312.1004 -49432.6674 -27163.9157 309.8338 -200.6145 -180.7600 311192.9058 15.9334 16.0709 LDB: ============= START OF LOAD BALANCING ============== 39893.3 LDB: ============== END OF LOAD BALANCING =============== 39893.3 LDB: =============== DONE WITH MIGRATION ================ 39893.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39893.6 LDB: Largest compute 144 load 0.041280 is 13.9% of average load 0.297663 LDB: Average compute 0.010216 is 3.4% of average load 0.297663 LDB: TIME 39893.6 LOAD: AVG 0.297663 MAX 0.318635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39893.6 LOAD: AVG 0.297663 MAX 0.318635 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39893.6 LOAD: AVG 0.297663 MAX 0.313581 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39893.6 LDB: =============== DONE WITH MIGRATION ================ 39893.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45647000 269.111 -278.431 -167.455 -278.431 19.7031 105.351 -167.455 105.351 -617.623 GPRESSURE: 45647000 189.181 -267.178 9.1062 -228.587 192.186 36.12 -344.832 30.0206 -684.341 PRESSAVG: 45647000 15.0728 11.5721 -7.87883 11.5721 -31.8392 13.9731 -7.87883 13.9731 39.5451 GPRESSAVG: 45647000 14.5536 13.4887 -9.00634 10.512 -30.9824 13.802 -6.49468 16.7016 39.9782 TIMING: 45647000 CPU: 39893.6, 0.00846046/step Wall: 39893.6, 0.00846047/step, 10.2301 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45647000 1851.9783 10426.3762 6825.6936 81.2954 -67959.4098 -569.3026 0.0000 0.0000 21894.7102 -27448.6588 309.4052 -49343.3690 -27278.6512 309.9632 -109.6027 -100.9916 311716.1506 7.5929 7.8498 PRESSURE: 45647500 -1.33926 -472.566 -165.613 -472.566 -657.452 39.5378 -165.613 39.5378 469.503 GPRESSURE: 45647500 -37.8374 -428.495 -166.749 -373.336 -493.212 -19.2592 -78.058 105.604 354.626 PRESSAVG: 45647500 14.1481 -15.8827 -32.1672 -15.8827 -9.17375 -8.50776 -32.1672 -8.50776 -25.8523 GPRESSAVG: 45647500 15.8685 -17.7759 -33.1476 -14.2078 -7.92769 -6.61438 -32.4085 -6.4479 -27.0861 TIMING: 45647500 CPU: 39897.8, 0.00847355/step Wall: 39897.8, 0.00847355/step, 10.2448 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45647500 1880.2286 10355.4092 6850.9280 79.8433 -67762.5990 -553.6448 0.0000 0.0000 21905.3752 -27244.4594 309.5559 -49149.8347 -27067.3890 309.5355 -63.0961 -58.8077 311456.4380 -6.9593 -6.3818 PRESSURE: 45648000 64.4931 -44.4737 -282.678 -44.4737 105.639 -68.1609 -282.678 -68.1609 392.65 GPRESSURE: 45648000 63.0661 -184.517 -390.873 -191.269 184.531 2.04365 -42.6894 75.2475 294.992 PRESSAVG: 45648000 65.889 -67.8174 -16.1105 -67.8174 -76.8701 19.3428 -16.1105 19.3428 6.24035 GPRESSAVG: 45648000 67.5975 -67.5536 -13.9041 -67.0162 -76.9563 18.6105 -17.1084 18.6425 5.41926 TIMING: 45648000 CPU: 39902, 0.0084293/step Wall: 39902, 0.0084293/step, 10.1901 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45648000 1872.0291 10404.4153 6834.8889 79.4963 -67816.2563 -685.6970 0.0000 0.0000 21889.1371 -27421.9866 309.3264 -49311.1237 -27249.5872 310.5545 187.5939 180.8632 310622.9222 -1.5803 -1.3132 LDB: ============= START OF LOAD BALANCING ============== 39906.8 LDB: ============== END OF LOAD BALANCING =============== 39906.8 LDB: =============== DONE WITH MIGRATION ================ 39906.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39907.2 LDB: Largest compute 952 load 0.040280 is 13.5% of average load 0.297928 LDB: Average compute 0.010228 is 3.4% of average load 0.297928 LDB: TIME 39907.2 LOAD: AVG 0.297928 MAX 0.327205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39907.2 LOAD: AVG 0.297928 MAX 0.327205 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39907.2 LOAD: AVG 0.297928 MAX 0.313147 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39907.2 LDB: =============== DONE WITH MIGRATION ================ 39907.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45648500 395.558 -352.414 294.965 -352.414 -98.6674 -497.65 294.965 -497.65 242.216 GPRESSURE: 45648500 366.494 -275.279 325.89 -463.863 -8.72097 -576.077 256.737 -437.534 219.256 PRESSAVG: 45648500 -23.2576 -45.8243 -19.295 -45.8243 27.7522 16.9968 -19.295 16.9968 -26.5893 GPRESSAVG: 45648500 -25.7884 -45.6557 -20.5232 -48.1469 29.3578 16.3394 -18.0235 14.3506 -22.1698 TIMING: 45648500 CPU: 39906.3, 0.00846549/step Wall: 39906.3, 0.00846549/step, 10.2327 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45648500 1864.6729 10437.2201 6828.3308 87.7864 -67950.5908 -531.1148 0.0000 0.0000 21931.9779 -27331.7176 309.9319 -49263.6955 -27169.9382 309.4045 179.7022 192.3431 310998.5195 -7.3649 -6.2001 PRESSURE: 45649000 -118.669 -207.308 127.694 -207.308 -55.1237 -254.814 127.694 -254.814 -209.459 GPRESSURE: 45649000 -70.6893 -335.514 101.546 -205.557 -145.904 -175.867 92.501 -250.676 -196.37 PRESSAVG: 45649000 8.16211 -2.02162 -84.8463 -2.02162 -4.04756 59.3636 -84.8463 59.3636 5.37455 GPRESSAVG: 45649000 6.73475 -1.35359 -84.7161 0.208003 -3.89882 59.4662 -86.3627 59.0301 3.73767 TIMING: 45649000 CPU: 39910.4, 0.00831971/step Wall: 39910.4, 0.00831971/step, 10.0553 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45649000 1868.8286 10353.6973 6806.6464 78.7435 -67951.8328 -424.8841 0.0000 0.0000 21895.1737 -27373.6274 309.4118 -49268.8011 -27211.4266 309.8990 -127.7507 -137.6542 312801.0096 3.1630 2.1912 PRESSURE: 45649500 305.563 57.7655 421.665 57.7655 -434.638 129.647 421.665 129.647 -52.7206 GPRESSURE: 45649500 315.428 26.3003 333.777 146.028 -430.738 225.697 259.859 19.7051 14.6241 PRESSAVG: 45649500 61.5572 -2.66218 -23.7177 -2.66218 -86.0209 55.9919 -23.7177 55.9919 0.420853 GPRESSAVG: 45649500 59.9825 -3.90756 -23.1479 -0.383087 -85.4035 56.1049 -25.3917 55.315 0.849487 TIMING: 45649500 CPU: 39914.6, 0.00834133/step Wall: 39914.6, 0.00834133/step, 10.0803 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45649500 1838.9808 10335.8915 6892.2249 88.0413 -68094.8709 -482.0565 0.0000 0.0000 21935.2454 -27486.5435 309.9780 -49421.7889 -27317.2934 309.1407 -60.5987 -33.5621 310889.7872 -8.0143 -8.1905 LDB: ============= START OF LOAD BALANCING ============== 39920.2 LDB: ============== END OF LOAD BALANCING =============== 39920.2 LDB: =============== DONE WITH MIGRATION ================ 39920.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39920.5 LDB: Largest compute 90 load 0.041105 is 13.8% of average load 0.297240 LDB: Average compute 0.010214 is 3.4% of average load 0.297240 LDB: TIME 39920.5 LOAD: AVG 0.29724 MAX 0.319539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39920.5 LOAD: AVG 0.29724 MAX 0.319539 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39920.5 LOAD: AVG 0.29724 MAX 0.313369 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39920.5 LDB: =============== DONE WITH MIGRATION ================ 39920.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45650000 WRITING COORDINATES TO RESTART FILE AT STEP 45650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45650000 258.251 195.375 489.16 195.375 11.7448 172.615 489.16 172.615 575.93 GPRESSURE: 45650000 230.328 159.262 312.335 207.97 123.516 181.847 433.568 1.34817 539.272 PRESSAVG: 45650000 26.5118 38.4719 -20.614 38.4719 5.56175 8.24135 -20.614 8.24135 -25.2954 GPRESSAVG: 45650000 27.4325 39.1145 -20.103 36.3085 3.98758 7.20983 -18.7196 10.3523 -26.3055 TIMING: 45650000 CPU: 39918.8, 0.00840881/step Wall: 39918.8, 0.00840881/step, 10.1606 hours remaining, 3851.671875 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: 45650000 1827.4557 10266.1406 6809.7751 85.3585 -67911.4156 -561.7348 0.0000 0.0000 21814.3132 -27670.1073 308.2691 -49484.4204 -27494.0638 308.5519 281.9752 297.7057 310440.3649 2.2594 1.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45650000 PRESSURE: 45650500 -406.102 -5.90546 159.149 -5.90546 209.498 220.033 159.149 220.033 304.527 GPRESSURE: 45650500 -261.753 100.837 33.8816 -23.6514 161.679 246.272 235.527 193.073 222.29 PRESSAVG: 45650500 -66.4415 62.0689 15.2843 62.0689 54.4127 -2.0533 15.2843 -2.0533 -21.3352 GPRESSAVG: 45650500 -66.9294 60.6397 14.2735 62.4753 54.2012 -1.54083 18.9095 -0.724323 -20.4231 TIMING: 45650500 CPU: 39923, 0.00835677/step Wall: 39923, 0.00835677/step, 10.0966 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45650500 1838.0601 10277.1995 6792.1531 92.7656 -67973.0543 -729.9670 0.0000 0.0000 21936.1051 -27766.7380 309.9902 -49702.8431 -27586.6186 308.1446 35.9745 40.7387 310001.5151 -11.1213 -11.0504 PRESSURE: 45651000 481.422 68.4621 -66.2092 68.4621 182.722 420.921 -66.2092 420.921 -271.302 GPRESSURE: 45651000 526.845 108.517 160.28 104.23 224.512 375.463 72.1901 313.655 -313.405 PRESSAVG: 45651000 -28.4323 -25.9238 -9.77596 -25.9238 17.5353 -7.91995 -9.77596 -7.91995 -6.14021 GPRESSAVG: 45651000 -28.1184 -26.7459 -10.4297 -27.2307 15.3381 -7.63968 -10.1966 -7.671 -7.63255 TIMING: 45651000 CPU: 39927.2, 0.00835236/step Wall: 39927.2, 0.00835236/step, 10.0901 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45651000 1886.8459 10385.4466 6825.7634 86.4046 -68172.5203 -557.0731 0.0000 0.0000 21863.9240 -27681.2090 308.9702 -49545.1330 -27513.9184 308.3187 130.9476 145.9841 309594.7291 -5.6791 -6.8043 PRESSURE: 45651500 69.1356 -137.749 56.9872 -137.749 -315.115 114.286 56.9872 114.286 -87.868 GPRESSURE: 45651500 88.6278 -311.664 85.2257 -155.276 -268.71 154.98 53.819 -78.4206 52.5683 PRESSAVG: 45651500 14.451 55.4846 -6.34177 55.4846 5.86435 20.9422 -6.34177 20.9422 22.4972 GPRESSAVG: 45651500 13.0069 53.2756 -4.0156 58.4394 5.6937 20.3697 -8.79417 21.3275 24.6792 TIMING: 45651500 CPU: 39931.3, 0.00835663/step Wall: 39931.3, 0.00835663/step, 10.0941 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45651500 1874.8135 10185.1105 6885.0758 89.4153 -67860.5618 -573.7643 0.0000 0.0000 21720.0710 -27679.8400 306.9373 -49399.9110 -27500.0726 309.1048 -111.2826 -42.5048 311775.5521 14.2708 14.4599 LDB: ============= START OF LOAD BALANCING ============== 39933.6 LDB: ============== END OF LOAD BALANCING =============== 39933.6 LDB: =============== DONE WITH MIGRATION ================ 39933.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39933.9 LDB: Largest compute 134 load 0.038246 is 12.8% of average load 0.297702 LDB: Average compute 0.010228 is 3.4% of average load 0.297702 LDB: TIME 39933.9 LOAD: AVG 0.297702 MAX 0.320009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39933.9 LOAD: AVG 0.297702 MAX 0.320009 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39933.9 LOAD: AVG 0.297702 MAX 0.31353 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39933.9 LDB: =============== DONE WITH MIGRATION ================ 39933.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45652000 -609.294 67.058 -264.443 67.058 -185.072 88.4159 -264.443 88.4159 -302.718 GPRESSURE: 45652000 -729.802 203.442 7.27789 32.5914 -195.777 87.8255 -205.548 93.0479 -130.896 PRESSAVG: 45652000 -30.7012 5.55116 -9.36875 5.55116 26.3463 2.1354 -9.36875 2.1354 -3.2154 GPRESSAVG: 45652000 -30.8127 6.93169 -9.89505 5.50348 27.0431 1.70867 -8.48876 1.4988 -3.20408 TIMING: 45652000 CPU: 39935.5, 0.00835571/step Wall: 39935.5, 0.00835571/step, 10.0918 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45652000 1905.8658 10320.9857 6800.3957 83.8252 -67780.4752 -707.4491 0.0000 0.0000 21662.2059 -27714.6460 306.1196 -49376.8519 -27549.3274 308.7560 -365.6947 -352.1581 311116.2370 -2.5235 -2.3246 PRESSURE: 45652500 -398.454 25.1333 461.93 25.1333 257.704 168.719 461.93 168.719 -297.684 GPRESSURE: 45652500 -359.55 -42.8954 469.794 245.389 315.818 279.776 261.175 59.6724 -275.452 PRESSAVG: 45652500 -39.3836 32.2091 -7.32886 32.2091 71.0598 1.25087 -7.32886 1.25087 -30.4237 GPRESSAVG: 45652500 -38.0827 32.635 -7.32805 33.1322 70.4952 1.52926 -8.08275 2.97162 -28.5722 TIMING: 45652500 CPU: 39939.7, 0.0083249/step Wall: 39939.7, 0.0083249/step, 10.0535 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45652500 1942.6247 10440.3034 6791.4726 89.9927 -67914.9582 -482.3103 0.0000 0.0000 21889.2276 -27243.6475 309.3277 -49132.8751 -27079.7084 309.6020 -146.1445 -106.3948 310455.2362 0.4175 1.2801 PRESSURE: 45653000 58.7764 -111.868 121.829 -111.868 -71.2369 -84.6468 121.829 -84.6468 -97.3991 GPRESSURE: 45653000 63.4517 -47.9078 143.202 8.7363 -19.1146 -102.189 61.5568 225.677 -47.0015 PRESSAVG: 45653000 -84.7692 -56.9897 54.7405 -56.9897 61.2113 -12.278 54.7405 -12.278 -1.08508 GPRESSAVG: 45653000 -84.06 -55.5053 54.7792 -56.5971 60.5383 -11.4738 57.1241 -11.7479 -1.18636 TIMING: 45653000 CPU: 39943.9, 0.00836329/step Wall: 39943.9, 0.00836329/step, 10.0987 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45653000 1951.4813 10363.8071 6850.1154 83.1963 -67817.1098 -822.9791 0.0000 0.0000 21988.3330 -27403.1559 310.7282 -49391.4889 -27222.3170 310.5128 -36.6199 -0.8881 310511.3170 -8.2143 -8.2360 LDB: ============= START OF LOAD BALANCING ============== 39946.9 LDB: ============== END OF LOAD BALANCING =============== 39946.9 LDB: =============== DONE WITH MIGRATION ================ 39946.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39947.3 LDB: Largest compute 952 load 0.040130 is 13.5% of average load 0.296997 LDB: Average compute 0.010218 is 3.4% of average load 0.296997 LDB: TIME 39947.3 LOAD: AVG 0.296997 MAX 0.323045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39947.3 LOAD: AVG 0.296997 MAX 0.323045 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39947.3 LOAD: AVG 0.296997 MAX 0.312921 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39947.3 LDB: =============== DONE WITH MIGRATION ================ 39947.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45653500 -302.408 37.2501 185.409 37.2501 13.3675 -39.1589 185.409 -39.1589 -284.694 GPRESSURE: 45653500 -256.188 -204.422 135.623 0.968596 -51.6774 -68.8501 275.056 4.42917 -258.331 PRESSAVG: 45653500 -65.1543 -42.91 -35.3227 -42.91 110.193 -36.426 -35.3227 -36.426 29.3028 GPRESSAVG: 45653500 -66.5312 -43.7194 -36.779 -43.2319 111.943 -35.8587 -36.0881 -36.9956 28.8331 TIMING: 45653500 CPU: 39948.1, 0.00843409/step Wall: 39948.1, 0.00843409/step, 10.183 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45653500 1882.4014 10300.7094 6815.2875 88.3596 -67423.0568 -813.0607 0.0000 0.0000 21839.1151 -27310.2445 308.6196 -49149.3596 -27134.6041 310.1826 -191.2450 -188.7323 312464.0410 24.7806 24.7483 PRESSURE: 45654000 14.2441 88.1677 28.0444 88.1677 127.227 -353.064 28.0444 -353.064 740.532 GPRESSURE: 45654000 14.0096 -13.3359 52.2841 -60.2664 160.149 -89.8148 -60.6945 -331.714 789.352 PRESSAVG: 45654000 -61.795 -42.7235 -22.0048 -42.7235 14.9698 -20.3912 -22.0048 -20.3912 24.4323 GPRESSAVG: 45654000 -61.2905 -42.1854 -20.6744 -40.6465 14.574 -20.4401 -24.1225 -21.0399 23.2664 TIMING: 45654000 CPU: 39952.3, 0.00836467/step Wall: 39952.3, 0.00836467/step, 10.098 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45654000 1852.2490 10251.5725 6804.7423 86.2666 -67489.7072 -737.0078 0.0000 0.0000 21918.3794 -27313.5053 309.7397 -49231.8847 -27135.9691 310.7260 294.0009 321.1702 310316.6587 -7.4643 -7.8167 PRESSURE: 45654500 -337.829 272.523 -160.37 272.523 -327.547 201.66 -160.37 201.66 -169.236 GPRESSURE: 45654500 -201.041 287.614 -342.658 207.26 -422.895 89.1943 -229.7 269.687 -201.497 PRESSAVG: 45654500 2.77416 -0.223008 -14.464 -0.223008 23.0864 -33.2321 -14.464 -33.2321 -13.6116 GPRESSAVG: 45654500 3.19151 -0.946316 -13.1166 0.883759 21.8342 -32.8799 -13.9179 -32.8282 -13.9219 TIMING: 45654500 CPU: 39956.4, 0.00836782/step Wall: 39956.4, 0.00836782/step, 10.1007 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45654500 1900.2197 10460.0455 6869.5511 84.7685 -67409.4543 -715.5540 0.0000 0.0000 21990.9131 -26819.5104 310.7647 -48810.4235 -26652.2998 310.5380 -278.2043 -275.1443 312579.3688 4.0830 3.7013 LDB: ============= START OF LOAD BALANCING ============== 39960.3 LDB: ============== END OF LOAD BALANCING =============== 39960.3 LDB: =============== DONE WITH MIGRATION ================ 39960.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39960.7 LDB: Largest compute 1180 load 0.040476 is 13.6% of average load 0.296888 LDB: Average compute 0.010197 is 3.4% of average load 0.296888 LDB: TIME 39960.7 LOAD: AVG 0.296888 MAX 0.324619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39960.7 LOAD: AVG 0.296888 MAX 0.324619 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39960.7 LOAD: AVG 0.296888 MAX 0.313027 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39960.7 LDB: =============== DONE WITH MIGRATION ================ 39960.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45655000 WRITING COORDINATES TO RESTART FILE AT STEP 45655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45655000 -308.982 -191.125 -179.817 -191.125 -369.569 -89.4253 -179.817 -89.4253 -672.049 GPRESSURE: 45655000 -365.566 -184.266 -156.312 -163.328 -238.133 -52.0644 -220.123 -153.405 -627.718 PRESSAVG: 45655000 58.6773 -14.2181 -49.7561 -14.2181 -48.8655 21.4092 -49.7561 21.4092 17.452 GPRESSAVG: 45655000 59.1737 -17.3147 -49.0816 -14.5206 -49.4729 21.5409 -51.0548 19.311 17.8737 TIMING: 45655000 CPU: 39960.6, 0.00837196/step Wall: 39960.6, 0.00837196/step, 10.1045 hours remaining, 3851.671875 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: 45655000 1926.5231 10420.1070 6795.9268 71.5350 -67883.8519 -638.3256 0.0000 0.0000 22237.5717 -27070.5139 314.2504 -49308.0856 -26895.1137 311.2723 -450.1999 -410.4725 313091.8693 9.0879 9.1915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45655000 PRESSURE: 45655500 -266.885 -107.108 -61.3239 -107.108 -517.855 -364.166 -61.3239 -364.166 -194.614 GPRESSURE: 45655500 -176.961 -174.678 15.3119 33.5077 -439.911 -321.917 69.2165 -156.829 -365.808 PRESSAVG: 45655500 99.58 21.0864 -49.5503 21.0864 -71.6333 27.3157 -49.5503 27.3157 -4.11703 GPRESSAVG: 45655500 98.0219 20.8633 -49.1318 23.5596 -71.8701 27.2885 -48.2534 29.1235 -4.52376 TIMING: 45655500 CPU: 39964.8, 0.00835288/step Wall: 39964.8, 0.00835288/step, 10.0803 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45655500 1925.2774 10484.2249 6834.8086 80.7678 -67693.1523 -640.0094 0.0000 0.0000 21836.5876 -27171.4954 308.5838 -49008.0830 -27004.8833 311.2139 -326.4512 -327.5599 312717.9307 7.9432 7.2093 PRESSURE: 45656000 -5.14195 -421.983 -318.627 -421.983 33.2655 -311.782 -318.627 -311.782 198.595 GPRESSURE: 45656000 -71.9495 -533.858 -273.395 -402.7 133.47 -247.696 -182.893 -127.39 192.602 PRESSAVG: 45656000 47.3219 -53.8562 -35.8862 -53.8562 -46.8963 -54.3731 -35.8862 -54.3731 -22.9115 GPRESSAVG: 45656000 47.135 -54.3821 -35.6299 -53.2546 -47.8243 -55.0173 -34.9224 -54.0144 -21.5216 TIMING: 45656000 CPU: 39969, 0.00837014/step Wall: 39969, 0.00837014/step, 10.1 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45656000 1878.2628 10387.8335 6768.1134 77.4088 -67672.5647 -594.3652 0.0000 0.0000 21919.6838 -27235.6275 309.7581 -49155.3113 -27065.8109 311.6029 75.5727 84.7075 311424.1888 -7.4953 -7.4037 LDB: ============= START OF LOAD BALANCING ============== 39973.7 LDB: ============== END OF LOAD BALANCING =============== 39973.7 LDB: =============== DONE WITH MIGRATION ================ 39973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39974.1 LDB: Largest compute 754 load 0.039094 is 13.1% of average load 0.297562 LDB: Average compute 0.010206 is 3.4% of average load 0.297562 LDB: TIME 39974.1 LOAD: AVG 0.297562 MAX 0.318995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39974.1 LOAD: AVG 0.297562 MAX 0.318995 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39974.1 LOAD: AVG 0.297562 MAX 0.313623 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39974.1 LDB: =============== DONE WITH MIGRATION ================ 39974.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45656500 4.15388 -600.464 -218.977 -600.464 70.9066 319.447 -218.977 319.447 -457.208 GPRESSURE: 45656500 49.4081 -488.097 -187.392 -516.869 112.736 437.696 -317.938 155.935 -441.233 PRESSAVG: 45656500 17.6725 -36.2153 -33.5537 -36.2153 -68.1327 6.17909 -33.5537 6.17909 1.18025 GPRESSAVG: 45656500 16.3859 -35.061 -33.3993 -34.7269 -68.2066 4.56701 -34.1403 6.46773 -0.35898 TIMING: 45656500 CPU: 39973.2, 0.00836842/step Wall: 39973.2, 0.00836841/step, 10.0967 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45656500 1904.4387 10221.0241 6796.9094 86.5945 -68134.3812 -332.3329 0.0000 0.0000 21873.5732 -27584.1743 309.1065 -49457.7474 -27413.8022 309.8271 -127.3825 -93.0296 310721.8862 -16.4266 -17.3932 PRESSURE: 45657000 8.53022 -204.774 392.456 -204.774 -8.14164 -63.826 392.456 -63.826 -127.386 GPRESSURE: 45657000 20.5525 -204.566 279.965 -236.253 143.352 -77.5165 342.661 -229.993 -252.132 PRESSAVG: 45657000 68.336 -93.7275 -8.15985 -93.7275 -41.6398 -39.4172 -8.15984 -39.4172 -11.0625 GPRESSAVG: 45657000 67.6563 -95.5641 -9.84673 -93.7249 -43.6665 -39.0131 -8.51106 -39.6491 -10.4375 TIMING: 45657000 CPU: 39977.4, 0.00842943/step Wall: 39977.4, 0.00842944/step, 10.1692 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45657000 1861.3211 10272.3733 6882.4045 81.0811 -67956.3325 -374.2544 0.0000 0.0000 21692.7270 -27540.6801 306.5509 -49233.4071 -27370.6802 309.2458 -42.3324 -29.4092 310876.3313 5.2112 4.5174 PRESSURE: 45657500 107.395 -53.0741 -166.885 -53.0741 352.402 22.7263 -166.885 22.7263 -213.411 GPRESSURE: 45657500 53.4925 79.5873 -106.157 -162.498 252.904 118.854 -124.665 132.609 -63.9464 PRESSAVG: 45657500 14.304 -89.3162 43.745 -89.3162 -18.9227 -19.1456 43.745 -19.1456 -11.1078 GPRESSAVG: 45657500 13.9559 -89.4768 42.4236 -89.5299 -18.2918 -22.0246 43.1101 -18.5388 -9.65161 TIMING: 45657500 CPU: 39981.6, 0.00840275/step Wall: 39981.6, 0.00840274/step, 10.1358 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45657500 1884.7675 10290.4819 6789.6699 80.8687 -68092.6238 -544.3889 0.0000 0.0000 21886.1690 -27705.0556 309.2845 -49591.2246 -27534.8769 307.6789 82.1289 80.8166 309896.9744 -5.2422 -4.6625 LDB: ============= START OF LOAD BALANCING ============== 39987.2 LDB: ============== END OF LOAD BALANCING =============== 39987.2 LDB: =============== DONE WITH MIGRATION ================ 39987.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39987.5 LDB: Largest compute 952 load 0.039526 is 13.3% of average load 0.297035 LDB: Average compute 0.010224 is 3.4% of average load 0.297035 LDB: TIME 39987.5 LOAD: AVG 0.297035 MAX 0.317776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 39987.5 LOAD: AVG 0.297035 MAX 0.317776 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 39987.5 LOAD: AVG 0.297035 MAX 0.312621 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 39987.5 LDB: =============== DONE WITH MIGRATION ================ 39987.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45658000 279.473 81.1939 -424.29 81.1939 35.4012 26.914 -424.29 26.914 543.006 GPRESSURE: 45658000 317.572 -17.7624 -401.241 115.228 116.098 29.5107 -331.587 64.349 513.857 PRESSAVG: 45658000 1.43038 -62.2015 13.8398 -62.2015 -35.6113 50.512 13.8398 50.512 -24.1254 GPRESSAVG: 45658000 -0.487265 -61.3242 15.89 -61.6523 -37.9023 50.3699 14.6517 52.2606 -22.8344 TIMING: 45658000 CPU: 39985.8, 0.00843616/step Wall: 39985.8, 0.00843616/step, 10.1749 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45658000 1835.1339 10213.2550 6866.5983 75.2041 -68044.5977 -464.9215 0.0000 0.0000 21835.3829 -27683.9449 308.5668 -49519.3278 -27504.8226 308.4627 285.9600 315.8425 311074.5379 -19.4354 -20.4080 PRESSURE: 45658500 31.9699 126.028 -342.028 126.028 587.422 55.0799 -342.028 55.0799 244.422 GPRESSURE: 45658500 -69.1148 86.3046 -267.009 39.3892 745.42 162.48 -146.467 -25.3395 267.306 PRESSAVG: 45658500 59.661 -71.9906 -32.3211 -71.9906 -26.6544 42.4963 -32.3211 42.4963 9.60983 GPRESSAVG: 45658500 59.5674 -74.3455 -30.9564 -71.4283 -26.3655 43.6455 -33.2559 40.5884 10.0553 TIMING: 45658500 CPU: 39990, 0.0084172/step Wall: 39990, 0.0084172/step, 10.1509 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45658500 1887.4329 10315.3353 6832.4081 75.0018 -68015.6053 -430.3386 0.0000 0.0000 22031.2531 -27304.5127 311.3348 -49335.7658 -27134.9028 309.3952 287.9377 314.5371 309252.9959 14.2055 14.4191 PRESSURE: 45659000 -647.493 -50.3843 24.4138 -50.3843 -143.756 361.991 24.4138 361.991 498.837 GPRESSURE: 45659000 -471.999 -177.713 64.8099 163.797 32.423 147.54 52.4624 335.148 224.094 PRESSAVG: 45659000 -24.6775 -51.9081 51.1384 -51.9081 21.3957 -1.77085 51.1384 -1.77085 -21.5557 GPRESSAVG: 45659000 -23.9701 -50.01 51.6675 -51.2679 22.3304 -3.08335 48.6924 -0.181897 -22.356 TIMING: 45659000 CPU: 39994.2, 0.00829326/step Wall: 39994.2, 0.00829326/step, 10.0003 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45659000 1911.0495 10139.9667 6879.7835 81.2399 -67530.9227 -657.0730 0.0000 0.0000 21976.2821 -27199.6739 310.5579 -49175.9561 -27019.3790 310.2052 -97.4708 -71.8273 310932.3012 -8.2792 -7.9986 PRESSURE: 45659500 -405.401 -191.025 -191.717 -191.025 -56.6923 137.352 -191.717 137.352 -62.324 GPRESSURE: 45659500 -377.13 -84.1269 -149.022 -89.5338 13.1412 49.2809 -173.794 4.27329 -108.584 PRESSAVG: 45659500 -0.341973 -64.8245 35.3474 -64.8245 -18.2181 -6.50576 35.3474 -6.50576 -7.31121 GPRESSAVG: 45659500 -1.42116 -65.1014 35.7865 -63.0857 -16.3129 -6.43224 36.2375 -6.9165 -6.93246 TIMING: 45659500 CPU: 39998.3, 0.00833047/step Wall: 39998.3, 0.00833047/step, 10.044 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45659500 1890.9934 10326.5536 6827.9501 69.5189 -67726.3377 -625.9399 0.0000 0.0000 21969.0761 -27268.1855 310.4561 -49237.2615 -27096.5243 310.7401 -174.8057 -157.5245 312688.1247 -8.6238 -8.2222 LDB: ============= START OF LOAD BALANCING ============== 40000.6 LDB: ============== END OF LOAD BALANCING =============== 40000.6 LDB: =============== DONE WITH MIGRATION ================ 40000.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40000.9 LDB: Largest compute 952 load 0.041180 is 13.9% of average load 0.296365 LDB: Average compute 0.010171 is 3.4% of average load 0.296365 LDB: TIME 40000.9 LOAD: AVG 0.296365 MAX 0.31613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40000.9 LOAD: AVG 0.296365 MAX 0.31613 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40000.9 LOAD: AVG 0.296365 MAX 0.312194 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40000.9 LDB: =============== DONE WITH MIGRATION ================ 40000.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45660000 WRITING COORDINATES TO RESTART FILE AT STEP 45660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45660000 -669.947 -127.196 -240.866 -127.196 34.7351 444.383 -240.866 444.383 -405.806 GPRESSURE: 45660000 -565.93 -112.829 -267.821 -37.1887 -42.4945 384.922 -378.04 385.001 -383.881 PRESSAVG: 45660000 -16.0226 -107.273 -31.1274 -107.273 32.7484 37.1487 -31.1274 37.1487 -3.74738 GPRESSAVG: 45660000 -14.5673 -107.218 -30.8451 -111.184 31.2502 37.4661 -32.2153 38.3947 -3.18549 TIMING: 45660000 CPU: 40002.5, 0.00837667/step Wall: 40002.5, 0.00837667/step, 10.0985 hours remaining, 3851.671875 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: 45660000 1890.1961 10401.3195 6824.2780 85.6612 -67743.7175 -616.7938 0.0000 0.0000 21943.7221 -27215.3344 310.0978 -49159.0565 -27048.7047 310.8693 -347.0061 -330.7683 311757.3407 4.3261 4.4991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45660000 PRESSURE: 45660500 -128.217 13.0374 -231.781 13.0374 122.246 -228.583 -231.781 -228.583 -42.6983 GPRESSURE: 45660500 -210.29 76.8288 -265.483 68.4595 229.076 -213.258 -182.021 98.6562 12.9708 PRESSAVG: 45660500 3.10719 -28.177 -15.7671 -28.177 9.53754 21.2119 -15.7671 21.2119 38.6579 GPRESSAVG: 45660500 3.52767 -28.2064 -14.1239 -27.6244 10.0351 19.667 -15.5664 19.9216 39.0115 TIMING: 45660500 CPU: 40006.7, 0.00834761/step Wall: 40006.7, 0.00834761/step, 10.0624 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45660500 1887.5771 10400.4801 6830.8257 89.7236 -67843.9009 -581.1246 0.0000 0.0000 22042.9707 -27173.4483 311.5003 -49216.4190 -26999.1876 310.8685 -16.2231 10.5854 311284.8307 17.1009 17.5248 PRESSURE: 45661000 -287.784 160.323 162.933 160.323 -459.096 233.539 162.933 233.539 -135.216 GPRESSURE: 45661000 -254.009 176.952 -0.990706 -64.3197 -416.156 291.411 103.862 562.266 -101.113 PRESSAVG: 45661000 -3.71732 -49.8478 -8.60675 -49.8478 -1.14723 37.6354 -8.60675 37.6354 -18.6135 GPRESSAVG: 45661000 -2.03225 -48.0888 -9.52827 -46.6267 -3.21434 38.1884 -6.28349 37.3275 -18.7287 TIMING: 45661000 CPU: 40010.9, 0.00838552/step Wall: 40010.9, 0.00838552/step, 10.1069 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45661000 1848.7852 10288.0319 6823.2579 100.1314 -67771.8794 -652.0804 0.0000 0.0000 21825.5224 -27538.2308 308.4275 -49363.7532 -27366.0591 309.7386 -294.0321 -257.0928 311302.7746 -7.8260 -7.9917 LDB: ============= START OF LOAD BALANCING ============== 40014 LDB: ============== END OF LOAD BALANCING =============== 40014 LDB: =============== DONE WITH MIGRATION ================ 40014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40014.3 LDB: Largest compute 952 load 0.040200 is 13.6% of average load 0.296193 LDB: Average compute 0.010185 is 3.4% of average load 0.296193 LDB: TIME 40014.3 LOAD: AVG 0.296193 MAX 0.318915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40014.3 LOAD: AVG 0.296193 MAX 0.318915 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40014.3 LOAD: AVG 0.296193 MAX 0.311825 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40014.3 LDB: =============== DONE WITH MIGRATION ================ 40014.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45661500 -470.65 -143.792 -146.14 -143.792 131.708 -244.337 -146.14 -244.337 51.7387 GPRESSURE: 45661500 -543.933 -149.741 -89.4422 -145.454 234.297 -311.085 -190.204 -145.474 78.9213 PRESSAVG: 45661500 -34.9729 -6.72747 -28.837 -6.72747 3.22957 -23.1797 -28.837 -23.1797 5.5444 GPRESSAVG: 45661500 -36.0374 -6.56011 -28.2499 -5.83854 1.80183 -20.5317 -31.3499 -23.817 6.48571 TIMING: 45661500 CPU: 40015.1, 0.00840801/step Wall: 40015.1, 0.00840801/step, 10.1328 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45661500 1816.0936 10249.2669 6789.1279 84.1833 -67265.5740 -865.9290 0.0000 0.0000 22053.0018 -27139.8296 311.6421 -49192.8313 -26955.9098 309.2568 -95.7346 -76.9047 312907.7943 -8.7330 -9.2500 PRESSURE: 45662000 -160.306 221.027 -0.301314 221.027 68.3221 319.771 -0.301314 319.771 -577.075 GPRESSURE: 45662000 -232.955 193.069 6.85791 252.18 47.0133 189.849 -102.698 247.323 -511.403 PRESSAVG: 45662000 -21.9064 -35.4463 -6.18321 -35.4463 18.9655 -89.1031 -6.18321 -89.1031 22.1442 GPRESSAVG: 45662000 -22.2507 -33.9075 -8.13155 -34.0128 20.6857 -90.4325 -3.5418 -88.8955 22.4611 TIMING: 45662000 CPU: 40019.3, 0.00841533/step Wall: 40019.3, 0.00841533/step, 10.1405 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45662000 1851.1675 10293.8347 6854.4060 83.9902 -67509.4037 -679.9602 0.0000 0.0000 22063.1245 -27042.8410 311.7852 -49105.9655 -26871.7673 309.9737 -223.0199 -232.4480 312835.6617 6.4011 6.9654 PRESSURE: 45662500 -346.424 192.06 201.004 192.06 -345.64 332.381 201.004 332.381 -64.6297 GPRESSURE: 45662500 -348.218 296.321 213.475 116.615 -206.164 177.745 15.0889 429.913 -121.955 PRESSAVG: 45662500 21.1512 10.3462 66.8332 10.3462 4.73794 60.2887 66.8332 60.2887 11.0925 GPRESSAVG: 45662500 22.2603 10.3969 67.9164 10.3686 4.45848 62.5382 67.0812 60.9396 10.9574 TIMING: 45662500 CPU: 40023.5, 0.00835878/step Wall: 40023.5, 0.00835878/step, 10.0712 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45662500 1844.1498 10343.3316 6826.9716 83.4410 -67512.4333 -796.4680 0.0000 0.0000 22003.9749 -27207.0323 310.9493 -49211.0072 -27040.8554 310.6944 -252.2311 -225.4455 311539.1168 12.3272 12.5587 LDB: ============= START OF LOAD BALANCING ============== 40027.4 LDB: ============== END OF LOAD BALANCING =============== 40027.4 LDB: =============== DONE WITH MIGRATION ================ 40027.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40027.7 LDB: Largest compute 144 load 0.040368 is 13.7% of average load 0.295734 LDB: Average compute 0.010170 is 3.4% of average load 0.295734 LDB: TIME 40027.7 LOAD: AVG 0.295734 MAX 0.313349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40027.7 LOAD: AVG 0.295734 MAX 0.313349 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40027.7 LOAD: AVG 0.295734 MAX 0.311794 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40027.7 LDB: =============== DONE WITH MIGRATION ================ 40027.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45663000 -44.9544 -163.373 272.212 -163.373 -140.275 5.08273 272.212 5.08273 343.224 GPRESSURE: 45663000 108.878 -245.864 287.619 -357.789 -165.086 93.2924 268.113 -32.1983 239.555 PRESSAVG: 45663000 1.40906 11.6509 -75.4706 11.6509 13.2901 8.58858 -75.4706 8.58858 -1.16395 GPRESSAVG: 45663000 3.16767 12.595 -76.4664 11.4442 13.9418 8.95527 -76.4461 8.97043 -1.91687 TIMING: 45663000 CPU: 40027.6, 0.00833373/step Wall: 40027.6, 0.00833373/step, 10.0398 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45663000 1907.1949 10337.0300 6801.5501 87.9525 -67474.5792 -849.4509 0.0000 0.0000 21757.0157 -27433.2868 307.4594 -49190.3026 -27261.8262 309.7102 52.6646 61.1157 311233.3633 4.5117 5.0642 PRESSURE: 45663500 -763.348 132.28 17.5283 132.28 -98.7846 -115.068 17.5283 -115.068 -232.617 GPRESSURE: 45663500 -574.097 198.926 -2.38288 124.632 -132.396 -253.55 25.7421 -92.4418 -339.297 PRESSAVG: 45663500 5.44433 14.782 2.26205 14.782 -22.9173 1.72074 2.26205 1.72074 -5.81164 GPRESSAVG: 45663500 3.53474 11.619 0.629049 16.5586 -23.0079 0.0329912 3.83332 2.30644 -7.35606 TIMING: 45663500 CPU: 40031.8, 0.00835525/step Wall: 40031.8, 0.00835525/step, 10.0646 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45663500 1928.3912 10382.1940 6817.6429 85.8653 -67711.1794 -577.4206 0.0000 0.0000 22005.2034 -27069.3032 310.9666 -49074.5066 -26900.2735 309.6158 -364.9164 -348.5969 310538.4490 -7.7615 -8.9431 PRESSURE: 45664000 -178.736 -243.518 -35.8732 -243.518 -200.565 -6.89142 -35.8732 -6.89142 -188.683 GPRESSURE: 45664000 -198.463 -213.326 -106.152 -65.9354 -146.88 -146.915 -85.0492 -53.5762 -203.154 PRESSAVG: 45664000 73.0647 -16.0214 -0.48009 -16.0214 -48.1996 -4.18845 -0.48009 -4.18845 -12.7645 GPRESSAVG: 45664000 70.9135 -16.3853 -0.0565457 -16.7253 -48.8234 -5.02201 -1.59763 -3.35052 -12.2994 TIMING: 45664000 CPU: 40036, 0.0083995/step Wall: 40036, 0.00839951/step, 10.1167 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45664000 1912.0979 10436.7983 6803.1869 75.6655 -67543.3901 -664.8629 0.0000 0.0000 22044.7255 -26935.7788 311.5251 -48980.5043 -26770.1833 312.0077 -189.3279 -182.8323 312084.1264 4.0336 3.2636 LDB: ============= START OF LOAD BALANCING ============== 40040.8 LDB: ============== END OF LOAD BALANCING =============== 40040.8 LDB: =============== DONE WITH MIGRATION ================ 40040.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40041.1 LDB: Largest compute 952 load 0.042559 is 14.4% of average load 0.295159 LDB: Average compute 0.010163 is 3.4% of average load 0.295159 LDB: TIME 40041.1 LOAD: AVG 0.295159 MAX 0.316634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40041.1 LOAD: AVG 0.295159 MAX 0.316634 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40041.1 LOAD: AVG 0.295159 MAX 0.311072 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40041.1 LDB: =============== DONE WITH MIGRATION ================ 40041.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45664500 360.706 470.455 66.2124 470.455 390.129 -133.761 66.2124 -133.761 -78.218 GPRESSURE: 45664500 240.972 440.805 -20.5625 318.287 440.082 -92.438 130.986 -207.658 21.4034 PRESSAVG: 45664500 -19.6651 28.9302 -47.9354 28.9302 2.75371 11.6463 -47.9354 11.6463 -17.0246 GPRESSAVG: 45664500 -18.3573 30.0024 -45.6502 28.1907 3.09191 11.2062 -47.1846 10.8501 -16.0418 TIMING: 45664500 CPU: 40040.2, 0.00842909/step Wall: 40040.2, 0.00842909/step, 10.1512 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45664500 1850.4005 10510.0012 6772.3434 75.3322 -67644.7865 -611.1153 0.0000 0.0000 21913.7348 -27134.0898 309.6741 -49047.8246 -26959.8461 310.9853 224.2055 234.1523 312179.3375 -11.3120 -10.4357 WRITING COORDINATES TO DCD FILE AT STEP 45665000 WRITING COORDINATES TO RESTART FILE AT STEP 45665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45665000 -196.02 -149.267 -429.734 -149.267 -181.007 -115.188 -429.734 -115.188 -216.125 GPRESSURE: 45665000 -14.3111 -143.102 -308.454 -234.886 -221.576 -139.949 -362.908 -76.5311 -361.213 PRESSAVG: 45665000 39.9629 -4.80184 -47.5264 -4.80184 15.7292 -16.3879 -47.5264 -16.3879 54.7728 GPRESSAVG: 45665000 39.14 -4.85301 -49.9045 -4.0098 14.9852 -18.5792 -45.4838 -16.1202 52.8078 TIMING: 45665000 CPU: 40044.4, 0.00844444/step Wall: 40044.4, 0.00844444/step, 10.1685 hours remaining, 3851.671875 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: 45665000 1896.3086 10359.4801 6810.1028 83.2229 -67545.8717 -674.1388 0.0000 0.0000 22044.6726 -27026.2233 311.5244 -49070.8959 -26858.8984 310.7063 -197.7172 -199.0333 311750.4853 36.8216 35.6443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45665000 PRESSURE: 45665500 703.183 428.802 12.3487 428.802 237.633 325.674 12.3487 325.674 -148.613 GPRESSURE: 45665500 671.151 369.301 32.4828 353.638 234.92 215.204 -23.4109 142.039 -105.346 PRESSAVG: 45665500 -19.0133 -43.9458 -12.2773 -43.9458 -21.8377 34.7206 -12.2773 34.7206 1.66304 GPRESSAVG: 45665500 -19.9131 -42.9811 -11.4385 -45.3515 -21.7973 35.2382 -12.3823 34.1302 1.63466 TIMING: 45665500 CPU: 40048.6, 0.0083865/step Wall: 40048.6, 0.0083865/step, 10.0976 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45665500 1893.6937 10329.2121 6796.7453 71.0451 -67776.2521 -393.7248 0.0000 0.0000 21876.9062 -27202.3745 309.1536 -49079.2807 -27031.9788 310.7594 264.0672 266.9081 309757.1776 -13.0627 -13.3586 LDB: ============= START OF LOAD BALANCING ============== 40054.2 LDB: ============== END OF LOAD BALANCING =============== 40054.2 LDB: =============== DONE WITH MIGRATION ================ 40054.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40054.6 LDB: Largest compute 952 load 0.040089 is 13.5% of average load 0.297926 LDB: Average compute 0.010236 is 3.4% of average load 0.297926 LDB: TIME 40054.6 LOAD: AVG 0.297926 MAX 0.322871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40054.6 LOAD: AVG 0.297926 MAX 0.322871 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40054.6 LOAD: AVG 0.297926 MAX 0.314102 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40054.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40054.6 PRESSURE: 45666000 -308.937 29.267 173.709 29.267 -418.505 -473.714 173.709 -473.714 -364.393 GPRESSURE: 45666000 -378.573 -77.2393 162.35 37.9604 -375.476 -395.082 328.756 -233.381 -290.212 PRESSAVG: 45666000 15.7177 -6.8683 -58.8295 -6.8683 -33.8829 45.7491 -58.8295 45.7491 -33.0484 GPRESSAVG: 45666000 16.9724 -7.97888 -57.2111 -6.94335 -34.7835 45.4542 -59.0351 49.8993 -33.0498 TIMING: 45666000 CPU: 40052.9, 0.00842008/step Wall: 40052.9, 0.00842008/step, 10.1368 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45666000 1897.8077 10350.8907 6846.3178 92.7889 -67596.3868 -869.3116 0.0000 0.0000 21996.7718 -27281.1215 310.8475 -49277.8933 -27112.6232 310.4612 -363.9451 -348.0869 310680.1580 -17.0712 -16.9536 PRESSURE: 45666500 590.162 412.779 85.9968 412.779 296.926 100.731 85.9968 100.731 213.21 GPRESSURE: 45666500 514.123 331.049 100.785 425.389 395.301 -32.1222 -74.8713 82.8373 247.227 PRESSAVG: 45666500 -7.73889 30.662 -23.8615 30.662 -16.4225 2.17349 -23.8615 2.17349 18.6121 GPRESSAVG: 45666500 -8.65131 28.9701 -24.631 31.8535 -16.0508 3.24276 -25.0691 -0.730082 19.6405 TIMING: 45666500 CPU: 40057, 0.00836917/step Wall: 40057, 0.00836917/step, 10.0744 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45666500 1856.6115 10269.6733 6872.5941 82.6837 -67459.1660 -698.4889 0.0000 0.0000 21933.1825 -27142.9097 309.9489 -49076.0922 -26971.1194 310.8896 366.7660 385.5505 311095.5073 -1.8498 -1.6872 PRESSURE: 45667000 61.5975 -91.4936 37.2355 -91.4936 -2.71881 344.711 37.2355 344.711 131.304 GPRESSURE: 45667000 40.9652 -64.1479 -25.1537 95.8323 168.21 355.967 -183.451 466.998 10.4894 PRESSAVG: 45667000 55.3645 7.3588 -44.8367 7.3588 -17.1468 34.1413 -44.8367 34.1413 26.0717 GPRESSAVG: 45667000 54.2744 7.6696 -47.1621 9.22157 -17.3885 35.2671 -43.5372 32.8789 26.169 TIMING: 45667000 CPU: 40061.2, 0.00832728/step Wall: 40061.2, 0.00832728/step, 10.0228 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45667000 1878.2335 10436.2475 6818.5153 82.9482 -67533.0801 -725.3048 0.0000 0.0000 21964.2111 -27078.2294 310.3874 -49042.4405 -26905.9148 310.9312 63.3943 73.2217 310545.5337 21.4298 21.0183 PRESSURE: 45667500 -48.4694 161.714 -36.654 161.714 -24.7987 220.343 -36.654 220.343 540.381 GPRESSURE: 45667500 166.884 90.2806 40.962 264.673 -110.459 281.147 -162.333 361.559 492.945 PRESSAVG: 45667500 2.56851 -13.2262 -66.9648 -13.2262 16.6875 21.0863 -66.9648 21.0863 12.4045 GPRESSAVG: 45667500 4.60145 -14.3404 -65.5339 -14.465 16.8769 22.061 -67.9831 22.0095 12.6196 TIMING: 45667500 CPU: 40065.4, 0.00835577/step Wall: 40065.4, 0.00835577/step, 10.0559 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45667500 1875.6279 10505.2016 6850.1863 79.9729 -67890.7910 -522.3023 0.0000 0.0000 21722.9686 -27379.1360 306.9782 -49102.1047 -27210.9781 310.0027 155.7041 183.1231 310955.0674 10.5535 11.3660 LDB: ============= START OF LOAD BALANCING ============== 40067.6 LDB: ============== END OF LOAD BALANCING =============== 40067.6 LDB: =============== DONE WITH MIGRATION ================ 40067.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40067.9 LDB: Largest compute 952 load 0.041190 is 13.8% of average load 0.297779 LDB: Average compute 0.010220 is 3.4% of average load 0.297779 LDB: TIME 40067.9 LOAD: AVG 0.297779 MAX 0.318511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40068 LOAD: AVG 0.297779 MAX 0.318511 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40068 LOAD: AVG 0.297779 MAX 0.314041 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40068 LDB: =============== DONE WITH MIGRATION ================ 40068 Info: useSync: 1 useProxySync: 0 PRESSURE: 45668000 823.577 233.302 -168.067 233.302 -55.5671 448.917 -168.067 448.917 721.632 GPRESSURE: 45668000 775.638 172.022 78.8596 258.595 45.4309 562.418 -275.156 371.017 717.775 PRESSAVG: 45668000 10.5226 -7.32179 -19.673 -7.32179 -3.72957 61.5497 -19.673 61.5497 6.69037 GPRESSAVG: 45668000 9.2964 -7.24837 -18.8685 -6.92085 -3.78954 62.224 -19.8682 61.5124 7.65592 TIMING: 45668000 CPU: 40069.6, 0.00840628/step Wall: 40069.6, 0.00840627/step, 10.1155 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45668000 1924.4272 10422.8689 6832.2442 72.0405 -67892.5053 -646.3277 0.0000 0.0000 21805.1551 -27482.0971 308.1397 -49287.2522 -27311.5120 309.2604 496.5473 512.9480 310503.6643 4.4945 4.3876 PRESSURE: 45668500 199.357 74.8264 -148.941 74.8264 -185.769 -261.187 -148.941 -261.187 -193.714 GPRESSURE: 45668500 184.916 -43.036 -177.845 5.93902 51.4768 -335.417 -103.128 119.791 -301.254 PRESSAVG: 45668500 -21.2315 -41.5497 -18.8966 -41.5497 26.5206 48.5401 -18.8966 48.5401 30.9683 GPRESSAVG: 45668500 -20.1782 -41.42 -21.3538 -42.0223 27.3301 47.1382 -16.8981 50.5017 30.4823 TIMING: 45668500 CPU: 40073.8, 0.00836772/step Wall: 40073.8, 0.00836772/step, 10.068 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45668500 1910.8372 10355.1865 6832.0018 83.0940 -67908.8461 -750.5943 0.0000 0.0000 21990.9765 -27487.3443 310.7656 -49478.3208 -27323.1217 309.3848 -60.0422 -21.6205 308871.5733 12.0858 12.5447 PRESSURE: 45669000 -85.7906 -44.4271 -52.1195 -44.4271 -74.5176 132.626 -52.1195 132.626 -212.47 GPRESSURE: 45669000 -26.5681 77.7997 7.82338 -180.285 -132.221 305.173 -12.7662 143.394 -149.947 PRESSAVG: 45669000 59.6567 -70.6286 30.5848 -70.6286 56.7949 22.3412 30.5848 22.3412 13.686 GPRESSAVG: 45669000 57.6769 -67.1222 30.8988 -70.6375 58.5592 22.4073 31.4745 23.3853 12.8312 TIMING: 45669000 CPU: 40078, 0.00838757/step Wall: 40078, 0.00838757/step, 10.0907 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45669000 1846.2475 10317.0365 6840.4734 86.5915 -67674.2028 -853.8103 0.0000 0.0000 21901.7387 -27535.9256 309.5045 -49437.6642 -27369.8575 310.0489 -124.2594 -102.9121 309767.5406 43.3792 43.0224 LDB: ============= START OF LOAD BALANCING ============== 40081 LDB: ============== END OF LOAD BALANCING =============== 40081 LDB: =============== DONE WITH MIGRATION ================ 40081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40081.4 LDB: Largest compute 2936 load 0.040239 is 13.5% of average load 0.298559 LDB: Average compute 0.010247 is 3.4% of average load 0.298559 LDB: TIME 40081.4 LOAD: AVG 0.298559 MAX 0.32959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40081.4 LOAD: AVG 0.298559 MAX 0.32959 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40081.4 LOAD: AVG 0.298559 MAX 0.314401 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40081.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40081.4 PRESSURE: 45669500 375.652 -157.769 285.11 -157.769 76.1581 65.7342 285.11 65.7342 946.858 GPRESSURE: 45669500 484.307 -227.185 256.687 -328.962 40.7719 80.939 170.654 47.9417 920.158 PRESSAVG: 45669500 -8.94801 -32.6988 6.54841 -32.6988 7.40198 32.4731 6.54841 32.4731 -25.1243 GPRESSAVG: 45669500 -9.69636 -33.0563 5.44582 -32.5928 7.30565 32.0063 6.0997 33.2875 -25.5652 TIMING: 45669500 CPU: 40082.2, 0.00845907/step Wall: 40082.2, 0.00845907/step, 10.1756 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45669500 1844.2054 10338.5434 6833.5018 89.3759 -67775.0806 -675.3714 0.0000 0.0000 21943.1657 -27401.6597 310.0900 -49344.8255 -27224.7497 310.2762 466.2227 481.7455 310040.5984 -8.8901 -9.3186 WRITING COORDINATES TO DCD FILE AT STEP 45670000 WRITING COORDINATES TO RESTART FILE AT STEP 45670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45670000 166.289 -57.2627 273.107 -57.2627 222.379 432.96 273.107 432.96 -6.9496 GPRESSURE: 45670000 254.065 -1.39167 341.922 -26.3949 234.632 635.964 199.806 455.446 21.7457 PRESSAVG: 45670000 149.188 3.83555 39.5806 3.83555 -62.3095 27.6043 39.5806 27.6043 1.90429 GPRESSAVG: 45670000 148.736 3.92962 42.8466 4.6339 -62.2269 27.8624 39.8057 28.3658 1.20947 TIMING: 45670000 CPU: 40086.4, 0.0084655/step Wall: 40086.4, 0.00846551/step, 10.1821 hours remaining, 3851.671875 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: 45670000 1905.6146 10318.9446 6796.5386 86.4432 -67721.9240 -590.6005 0.0000 0.0000 21713.6681 -27491.3154 306.8468 -49204.9835 -27333.2183 309.5635 127.2395 170.1475 311031.8219 29.5942 29.2395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45670000 PRESSURE: 45670500 -446.734 -359.259 -534.506 -359.259 -990.049 150.835 -534.506 150.835 -75.9695 GPRESSURE: 45670500 -396.763 -477.438 -645.055 -242.116 -858.906 -77.6713 -290.119 240.635 -245.946 PRESSAVG: 45670500 15.6147 -74.78 8.53624 -74.78 30.545 24.5593 8.53624 24.5593 -11.5796 GPRESSAVG: 45670500 15.2014 -75.3105 7.48947 -73.9679 29.438 25.1926 8.72296 23.7058 -12.7445 TIMING: 45670500 CPU: 40090.7, 0.00848678/step Wall: 40090.7, 0.00848678/step, 10.2065 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45670500 1854.4281 10360.8199 6849.0682 74.0147 -67741.5616 -865.8426 0.0000 0.0000 21927.3669 -27541.7064 309.8667 -49469.0733 -27357.5168 309.8898 -504.2506 -500.5385 310100.4605 11.5267 10.6316 LDB: ============= START OF LOAD BALANCING ============== 40094.6 LDB: ============== END OF LOAD BALANCING =============== 40094.6 LDB: =============== DONE WITH MIGRATION ================ 40094.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40094.9 LDB: Largest compute 952 load 0.040515 is 13.6% of average load 0.298107 LDB: Average compute 0.010232 is 3.4% of average load 0.298107 LDB: TIME 40094.9 LOAD: AVG 0.298107 MAX 0.321948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40094.9 LOAD: AVG 0.298107 MAX 0.321948 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40094.9 LOAD: AVG 0.298107 MAX 0.313203 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40094.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40094.9 PRESSURE: 45671000 11.8881 -391.059 -91.7712 -391.059 -105.14 112.963 -91.7712 112.963 104.649 GPRESSURE: 45671000 14.967 -400.814 -225.244 -239.075 69.6131 130.088 -5.58113 -24.8835 -42.1407 PRESSAVG: 45671000 31.7367 -5.27632 -13.9673 -5.27632 -23.6987 -8.41201 -13.9673 -8.41201 -15.9355 GPRESSAVG: 45671000 32.1561 -5.50095 -14.982 -4.02836 -23.7764 -9.70668 -14.3087 -9.34807 -16.0604 TIMING: 45671000 CPU: 40094.9, 0.00847355/step Wall: 40094.9, 0.00847355/step, 10.1894 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45671000 1866.3017 10397.3784 6821.5007 73.2674 -67926.1223 -732.5729 0.0000 0.0000 22146.0486 -27354.1983 312.9570 -49500.2469 -27184.7706 309.5483 3.7991 14.1465 311127.9373 -2.6325 -2.5603 PRESSURE: 45671500 103.696 418.524 -160.477 418.524 -530.368 194.114 -160.477 194.114 309.73 GPRESSURE: 45671500 82.0975 344.464 -191.906 315.222 -522.023 214.078 -146.851 232.185 409.271 PRESSAVG: 45671500 -5.8641 -37.6598 -59.48 -37.6598 -46.8589 -9.92041 -59.48 -9.92041 11.6773 GPRESSAVG: 45671500 -4.00995 -37.3586 -61.3304 -40.3313 -44.683 -8.81559 -59.0026 -8.72639 9.93811 TIMING: 45671500 CPU: 40099.1, 0.0083917/step Wall: 40099.1, 0.0083917/step, 10.0899 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45671500 1852.8334 10288.8318 6868.1025 82.6154 -67699.2385 -668.6725 0.0000 0.0000 22105.1147 -27170.4132 312.3785 -49275.5279 -26993.0700 310.8403 -38.9806 -10.2184 311066.6886 -13.6819 -12.9183 PRESSURE: 45672000 -41.6037 109.261 -109.744 109.261 -244.284 -183.097 -109.744 -183.097 114.669 GPRESSURE: 45672000 3.16261 188.466 -125.844 -2.09102 -182.573 -180.262 -15.751 -170.21 70.4575 PRESSAVG: 45672000 19.884 -46.5563 -34.7271 -46.5563 -38.3894 51.7307 -34.7271 51.7307 -10.543 GPRESSAVG: 45672000 17.9579 -44.8751 -35.0341 -44.6481 -39.2032 52.1394 -33.8335 52.9472 -10.4618 TIMING: 45672000 CPU: 40103.3, 0.00839891/step Wall: 40103.3, 0.00839891/step, 10.0974 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45672000 1896.0888 10354.7836 6826.6038 84.6930 -67838.9161 -563.5489 0.0000 0.0000 21791.2760 -27449.0198 307.9435 -49240.2957 -27274.3028 310.5151 -57.0730 -36.3175 311014.9744 -9.6828 -10.5690 LDB: ============= START OF LOAD BALANCING ============== 40108.1 LDB: ============== END OF LOAD BALANCING =============== 40108.1 LDB: =============== DONE WITH MIGRATION ================ 40108.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40108.4 LDB: Largest compute 3189 load 0.039611 is 13.3% of average load 0.297261 LDB: Average compute 0.010205 is 3.4% of average load 0.297261 LDB: TIME 40108.4 LOAD: AVG 0.297261 MAX 0.324982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40108.4 LOAD: AVG 0.297261 MAX 0.324982 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40108.4 LOAD: AVG 0.297261 MAX 0.313275 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40108.4 LDB: =============== DONE WITH MIGRATION ================ 40108.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45672500 431.56 -28.9289 244.735 -28.9289 -302.676 85.2848 244.735 85.2848 -388.541 GPRESSURE: 45672500 420.034 -22.906 271.882 -234.658 -257.824 27.5492 310.33 192.138 -353.848 PRESSAVG: 45672500 9.2827 -28.7342 -19.6854 -28.7342 -35.589 37.611 -19.6854 37.611 27.1718 GPRESSAVG: 45672500 10.7559 -29.4737 -19.7335 -29.3453 -36.0621 38.417 -19.1341 37.5646 27.04 TIMING: 45672500 CPU: 40107.5, 0.00843055/step Wall: 40107.5, 0.00843055/step, 10.1342 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45672500 1850.6737 10365.0876 6839.4034 75.8315 -67798.2985 -502.0102 0.0000 0.0000 21777.2810 -27392.0314 307.7458 -49169.3125 -27234.6609 310.1321 -86.5525 -63.8794 312050.1850 0.2885 0.5779 PRESSURE: 45673000 -406.274 -27.2311 -226.771 -27.2311 -513.232 -139.986 -226.771 -139.986 428.325 GPRESSURE: 45673000 -428.786 -75.2824 -196.888 -45.5476 -535.031 -257.478 -244.377 -110.513 498.614 PRESSAVG: 45673000 -26.9401 -96.1777 22.3924 -96.1777 25.4994 -27.8607 22.3924 -27.8607 -12.11 GPRESSAVG: 45673000 -25.6531 -96.1089 20.8452 -93.626 26.2628 -28.0027 22.2495 -27.6696 -12.4108 TIMING: 45673000 CPU: 40111.7, 0.00841801/step Wall: 40111.7, 0.00841801/step, 10.118 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45673000 1927.1186 10364.9580 6803.1859 75.9535 -67511.4344 -803.5699 0.0000 0.0000 21807.6559 -27336.1324 308.1750 -49143.7883 -27160.3945 310.6887 -163.7269 -155.0677 311207.6753 -4.5169 -3.9337 PRESSURE: 45673500 62.8251 31.6924 -29.1785 31.6924 101.541 -75.9116 -29.1785 -75.9116 -8.53419 GPRESSURE: 45673500 -52.7302 75.728 -53.4276 -20.1857 213.265 -155.616 35.8037 -49.1756 16.5323 PRESSAVG: 45673500 1.76673 -78.4126 -13.29 -78.4126 -15.4569 -6.95516 -13.29 -6.95516 -7.74733 GPRESSAVG: 45673500 1.57277 -78.2547 -12.1822 -79.3874 -14.1091 -7.06632 -13.1319 -7.25506 -6.31559 TIMING: 45673500 CPU: 40115.9, 0.00838969/step Wall: 40115.9, 0.00838969/step, 10.0828 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45673500 1841.7308 10188.8264 6883.1829 78.4905 -67718.3147 -651.4927 0.0000 0.0000 21874.4799 -27503.0969 309.1193 -49377.5768 -27331.8857 309.2930 51.9440 59.0224 310474.8029 -7.1458 -6.2840 LDB: ============= START OF LOAD BALANCING ============== 40121.5 LDB: ============== END OF LOAD BALANCING =============== 40121.5 LDB: =============== DONE WITH MIGRATION ================ 40121.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40121.9 LDB: Largest compute 2936 load 0.042196 is 14.1% of average load 0.298880 LDB: Average compute 0.010243 is 3.4% of average load 0.298880 LDB: TIME 40121.9 LOAD: AVG 0.29888 MAX 0.324505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40121.9 LOAD: AVG 0.29888 MAX 0.324505 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40121.9 LOAD: AVG 0.29888 MAX 0.314898 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40121.9 LDB: =============== DONE WITH MIGRATION ================ 40121.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45674000 -143.317 -269.69 54.8133 -269.69 16.5302 -23.8316 54.8133 -23.8316 -185.256 GPRESSURE: 45674000 -107.064 -171.712 73.0629 -301.636 0.909053 -31.22 127.312 -127.607 -186.276 PRESSAVG: 45674000 25.0659 -58.8268 22.975 -58.8268 10.3235 -27.7991 22.975 -27.7991 -7.10445 GPRESSAVG: 45674000 25.8988 -58.6342 20.8058 -59.3202 8.47875 -26.647 23.8653 -27.6461 -7.17798 TIMING: 45674000 CPU: 40120.1, 0.0084574/step Wall: 40120.1, 0.0084574/step, 10.163 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45674000 1880.8120 10347.4075 6845.7794 79.8696 -67599.9788 -839.8730 0.0000 0.0000 21888.2233 -27397.7600 309.3135 -49285.9833 -27228.9746 310.0815 -104.0142 -97.4771 311041.7660 9.4283 9.0665 PRESSURE: 45674500 -491.071 178.863 -290.763 178.863 -119.477 278.616 -290.763 278.616 48.4716 GPRESSURE: 45674500 -346.212 94.5838 -341.021 262.605 -141.657 123.578 -20.5269 318.209 -18.8162 PRESSAVG: 45674500 -16.4425 -39.824 43.8905 -39.824 -13.3421 -40.8198 43.8905 -40.8198 -8.008 GPRESSAVG: 45674500 -14.9011 -40.0154 44.5315 -39.522 -12.9906 -40.3446 43.4734 -40.1021 -6.29239 TIMING: 45674500 CPU: 40124.3, 0.00834968/step Wall: 40124.3, 0.00834968/step, 10.0324 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45674500 1838.5591 10332.2473 6797.6278 78.9497 -67669.5436 -801.0707 0.0000 0.0000 21992.2415 -27430.9890 310.7835 -49423.2305 -27261.4213 309.1465 -187.3590 -168.8949 311164.3505 -12.5975 -11.3947 PRESSURE: 45675000 627.315 -309.547 -223.222 -309.547 613.103 -285.985 -223.222 -285.985 538.736 GPRESSURE: 45675000 738.368 -91.2888 -36.5364 -413.318 579.83 -218.896 -355.631 -111.6 471.327 PRESSAVG: 45675000 -3.93951 -76.7467 25.3386 -76.7467 -62.3093 38.0263 25.3386 38.0263 11.5882 GPRESSAVG: 45675000 -5.30775 -77.01 23.9428 -78.2637 -62.7883 38.2144 24.8887 39.9237 11.0036 TIMING: 45675000 CPU: 40128.5, 0.00840012/step Wall: 40128.5, 0.00840013/step, 10.0918 hours remaining, 3851.671875 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: 45675000 1843.7480 10416.0878 6790.2292 82.6243 -67741.9703 -628.9680 0.0000 0.0000 21820.3247 -27417.9244 308.3540 -49238.2491 -27253.8201 309.6304 593.0513 596.5084 310599.6429 -18.2202 -19.0308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45675000 WRITING COORDINATES TO DCD FILE AT STEP 45675000 WRITING COORDINATES TO RESTART FILE AT STEP 45675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45675500 -439.232 -3.30532 -19.126 -3.30532 -386.933 396.271 -19.126 396.271 -495.143 GPRESSURE: 45675500 -527.078 -2.33571 -114.449 -68.1018 -443.718 447.439 -20.6066 156.042 -221.273 PRESSAVG: 45675500 37.6957 -26.7065 13.636 -26.7065 -42.4963 46.7472 13.636 46.7472 -7.83983 GPRESSAVG: 45675500 39.1687 -27.992 13.702 -28.6641 -41.9886 45.4554 13.929 45.9469 -7.8186 TIMING: 45675500 CPU: 40132.7, 0.00842751/step Wall: 40132.7, 0.0084275/step, 10.1235 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45675500 1897.1180 10392.3021 6837.0428 86.5716 -67633.2310 -696.0803 0.0000 0.0000 21870.4647 -27245.8121 309.0626 -49116.2768 -27071.5285 310.7844 -440.4359 -397.3562 311095.9069 -4.2135 -3.5462 LDB: ============= START OF LOAD BALANCING ============== 40135 LDB: ============== END OF LOAD BALANCING =============== 40135 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40135 LDB: ============= START OF LOAD BALANCING ============== 40135.3 LDB: Largest compute 144 load 0.041289 is 13.9% of average load 0.296958 LDB: Average compute 0.010211 is 3.4% of average load 0.296958 LDB: TIME 40135.3 LOAD: AVG 0.296958 MAX 0.319782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40135.3 LOAD: AVG 0.296958 MAX 0.319782 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40135.3 LOAD: AVG 0.296958 MAX 0.313143 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40135.3 LDB: =============== DONE WITH MIGRATION ================ 40135.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45676000 -235.886 -110.863 -7.41609 -110.863 294.237 -32.4347 -7.41609 -32.4347 133.4 GPRESSURE: 45676000 -154.193 -72.2845 -5.63065 -40.2349 262.731 29.1561 -115.651 62.2413 162.097 PRESSAVG: 45676000 66.4663 -28.6567 -2.6475 -28.6567 -54.0713 7.41736 -2.6475 7.41736 13.8168 GPRESSAVG: 45676000 66.8279 -30.6957 -3.05487 -28.003 -53.4501 6.60847 -2.63995 9.11465 13.4228 TIMING: 45676000 CPU: 40136.9, 0.00838432/step Wall: 40136.9, 0.00838432/step, 10.0705 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45676000 1828.6914 10419.8895 6881.3028 72.9533 -67721.8165 -708.5788 0.0000 0.0000 22098.0692 -27129.4891 312.2790 -49227.5583 -26961.5757 312.0746 63.9168 90.2119 310204.1561 8.7372 8.9336 PRESSURE: 45676500 -62.1835 -77.2515 -90.997 -77.2515 -108.436 -76.5286 -90.997 -76.5286 -261.289 GPRESSURE: 45676500 -80.8375 -89.569 90.0619 -96.2728 -103.219 -86.3487 -137.75 -123.41 -251.821 PRESSAVG: 45676500 58.6957 -53.1143 35.5646 -53.1143 20.8668 45.228 35.5646 45.228 14.439 GPRESSAVG: 45676500 59.3303 -52.5423 37.3757 -52.8627 20.1766 43.7682 36.9 44.1695 14.2084 TIMING: 45676500 CPU: 40141.1, 0.00840073/step Wall: 40141.1, 0.00840073/step, 10.089 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45676500 1853.6984 10380.9476 6830.1785 78.7052 -67786.8183 -724.3129 0.0000 0.0000 21856.0111 -27511.5904 308.8583 -49367.6015 -27341.8791 310.7701 -143.9695 -145.2923 310461.6992 31.3338 31.2385 PRESSURE: 45677000 -437.075 -212.778 403.236 -212.778 -319.042 -164.594 403.236 -164.594 -504.494 GPRESSURE: 45677000 -508.665 -97.1058 275.442 -273.096 -211.732 -124.795 210.035 -113.37 -563.888 PRESSAVG: 45677000 19.4011 41.1273 90.7396 41.1273 0.139031 -27.8136 90.7396 -27.8136 6.4009 GPRESSAVG: 45677000 18.9299 40.9358 90.7019 40.3672 -1.32802 -26.3494 90.2906 -27.3829 6.85251 TIMING: 45677000 CPU: 40145.3, 0.00840857/step Wall: 40145.3, 0.00840857/step, 10.0973 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45677000 1839.5796 10422.6662 6844.4701 87.7004 -67521.3445 -819.1170 0.0000 0.0000 21826.3001 -27319.7451 308.4385 -49146.0452 -27145.6139 309.5880 -420.2038 -428.0951 311774.7988 8.6470 8.1514 LDB: ============= START OF LOAD BALANCING ============== 40148.4 LDB: ============== END OF LOAD BALANCING =============== 40148.4 LDB: =============== DONE WITH MIGRATION ================ 40148.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40148.7 LDB: Largest compute 138 load 0.041979 is 14.1% of average load 0.297582 LDB: Average compute 0.010223 is 3.4% of average load 0.297582 LDB: TIME 40148.7 LOAD: AVG 0.297582 MAX 0.318514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40148.7 LOAD: AVG 0.297582 MAX 0.318514 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40148.7 LOAD: AVG 0.297582 MAX 0.313789 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40148.7 LDB: =============== DONE WITH MIGRATION ================ 40148.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45677500 7.07952 -172.163 235.983 -172.163 144.875 -218.161 235.983 -218.161 622.64 GPRESSURE: 45677500 -10.3206 -192.729 339.741 -116.015 154.9 -343.185 163.551 -10.543 684.587 PRESSAVG: 45677500 -61.505 -14.4145 67.4845 -14.4145 19.039 27.5967 67.4845 27.5967 -5.32212 GPRESSAVG: 45677500 -62.021 -13.0897 67.344 -14.137 19.1814 28.174 67.3336 27.57 -5.842 TIMING: 45677500 CPU: 40149.5, 0.00834734/step Wall: 40149.5, 0.00834735/step, 10.0226 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45677500 1828.1294 10341.5469 6814.3330 89.0179 -67757.7472 -506.0895 0.0000 0.0000 21768.9354 -27421.8742 307.6278 -49190.8096 -27249.7802 309.7080 258.1984 276.3889 311183.4552 -15.9294 -16.2272 PRESSURE: 45678000 57.8019 -297.845 -61.1222 -297.845 -718.303 -58.5159 -61.1222 -58.5159 199.972 GPRESSURE: 45678000 -40.8785 -226.798 -102.059 -303.88 -537.83 -195.26 -176.374 -9.56277 201.923 PRESSAVG: 45678000 -18.2591 6.61448 -24.7235 6.61448 33.9081 41.4381 -24.7235 41.4381 -1.25326 GPRESSAVG: 45678000 -18.0568 3.42249 -25.7854 7.4897 33.5401 41.1104 -22.8751 43.7034 -0.610111 TIMING: 45678000 CPU: 40153.7, 0.00835107/step Wall: 40153.7, 0.00835107/step, 10.0259 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45678000 1834.1587 10232.6127 6806.4259 81.9777 -67976.5118 -518.5950 0.0000 0.0000 22013.1079 -27526.8240 311.0783 -49539.9319 -27351.1270 309.5826 -153.5098 -125.5951 310254.5438 4.7986 4.9577 PRESSURE: 45678500 -333.758 8.64812 -108.305 8.64812 -48.888 347.169 -108.305 347.169 -0.479034 GPRESSURE: 45678500 -230.903 114.205 -129.777 186.311 -186.763 309.268 143.369 386.021 59.5434 PRESSAVG: 45678500 29.9551 58.9382 18.4629 58.9382 -42.5854 58.2438 18.4629 58.2438 21.6639 GPRESSAVG: 45678500 29.8456 59.6135 18.2721 58.1143 -42.9036 58.7596 18.7936 55.9896 21.557 TIMING: 45678500 CPU: 40157.9, 0.00844282/step Wall: 40157.9, 0.00844282/step, 10.1349 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45678500 1814.4867 10273.4869 6827.6778 101.1364 -67683.8976 -787.6529 0.0000 0.0000 21918.3098 -27536.4529 309.7387 -49454.7628 -27369.0074 308.4938 -127.7083 -119.3741 310725.2918 3.0112 2.8330 LDB: ============= START OF LOAD BALANCING ============== 40161.8 LDB: ============== END OF LOAD BALANCING =============== 40161.8 LDB: =============== DONE WITH MIGRATION ================ 40161.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40162.2 LDB: Largest compute 2936 load 0.040292 is 13.5% of average load 0.297975 LDB: Average compute 0.010249 is 3.4% of average load 0.297975 LDB: TIME 40162.2 LOAD: AVG 0.297975 MAX 0.318124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40162.2 LOAD: AVG 0.297975 MAX 0.318124 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40162.2 LOAD: AVG 0.297975 MAX 0.31424 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40162.2 LDB: =============== DONE WITH MIGRATION ================ 40162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45679000 -91.4776 71.4477 -229.162 71.4477 463.921 23.8541 -229.162 23.8541 189.155 GPRESSURE: 45679000 -32.2436 -18.9852 -244.888 100.798 407.635 6.90793 -281.845 152.997 231.358 PRESSAVG: 45679000 27.0056 4.84621 -22.225 4.84621 -55.7459 12.5583 -22.225 12.5583 0.537642 GPRESSAVG: 45679000 26.7079 6.88157 -22.6817 4.46518 -53.7315 10.8491 -20.4963 11.0049 1.22849 TIMING: 45679000 CPU: 40162.1, 0.00844691/step Wall: 40162.1, 0.00844691/step, 10.1386 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45679000 1838.8819 10265.4497 6847.6075 84.4359 -67553.3388 -733.4743 0.0000 0.0000 22050.5763 -27199.8618 311.6078 -49250.4381 -27027.5901 309.4376 187.1995 202.2496 311272.5560 -9.4009 -8.5984 PRESSURE: 45679500 -346.91 26.3993 155.642 26.3993 -305.527 -314.726 155.642 -314.726 -537.256 GPRESSURE: 45679500 -241.955 74.2632 238.175 41.2866 -311.954 -365.247 46.0148 -500.065 -568.601 PRESSAVG: 45679500 -7.49869 28.0715 -19.6133 28.0715 14.4197 -10.1782 -19.6133 -10.1782 27.2291 GPRESSAVG: 45679500 -8.92996 27.7101 -17.6909 27.7792 16.0256 -8.74893 -19.9323 -11.1116 27.8694 TIMING: 45679500 CPU: 40166.4, 0.00845498/step Wall: 40166.4, 0.00845498/step, 10.1472 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45679500 1881.2621 10419.6016 6782.3854 78.9529 -67812.1961 -671.8706 0.0000 0.0000 22153.8033 -27168.0613 313.0666 -49321.8646 -26987.1790 310.6786 -396.5640 -374.1700 310865.0141 11.3834 11.6550 WRITING COORDINATES TO DCD FILE AT STEP 45680000 WRITING COORDINATES TO RESTART FILE AT STEP 45680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45680000 -4.41117 397.602 -388.301 397.602 158.265 -191.016 -388.301 -191.016 1.20211 GPRESSURE: 45680000 -82.3055 438.242 -179.884 347.08 207.654 -223.446 -215.495 -230.216 42.9998 PRESSAVG: 45680000 -19.701 24.631 -51.6773 24.631 -28.8609 -7.84757 -51.6773 -7.84757 -5.85862 GPRESSAVG: 45680000 -18.5197 24.3727 -50.8779 26.5701 -28.7444 -5.68007 -52.2013 -7.92808 -7.96507 TIMING: 45680000 CPU: 40170.6, 0.00846114/step Wall: 40170.6, 0.00846114/step, 10.1534 hours remaining, 3851.671875 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: 45680000 1913.0963 10304.3345 6858.0623 83.4038 -67838.5796 -664.2156 0.0000 0.0000 21970.3491 -27373.5491 310.4741 -49343.8982 -27203.2369 310.1019 51.6852 56.1161 310740.1007 -18.1402 -18.4097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45680000 LDB: ============= START OF LOAD BALANCING ============== 40175.3 LDB: ============== END OF LOAD BALANCING =============== 40175.3 LDB: =============== DONE WITH MIGRATION ================ 40175.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40175.7 LDB: Largest compute 132 load 0.039113 is 13.2% of average load 0.297395 LDB: Average compute 0.010226 is 3.4% of average load 0.297395 LDB: TIME 40175.7 LOAD: AVG 0.297395 MAX 0.318799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40175.7 LOAD: AVG 0.297395 MAX 0.318799 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40175.7 LOAD: AVG 0.297395 MAX 0.312862 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40175.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40175.7 PRESSURE: 45680500 11.0983 369.972 -70.7223 369.972 161.555 27.3706 -70.7223 27.3706 390.685 GPRESSURE: 45680500 -2.74913 268.131 17.7762 262.459 141.829 56.3687 -41.0175 80.2498 411.776 PRESSAVG: 45680500 22.0414 11.1434 38.5114 11.1434 -31.4602 39.6412 38.5114 39.6412 -8.12921 GPRESSAVG: 45680500 20.0789 12.5839 37.2462 9.87591 -32.5752 38.8336 37.4776 37.5108 -7.92658 TIMING: 45680500 CPU: 40174.8, 0.00840805/step Wall: 40174.8, 0.00840804/step, 10.0885 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45680500 1808.2282 10401.7653 6810.2179 92.4633 -67729.1697 -532.9394 0.0000 0.0000 22095.4503 -27053.9840 312.2420 -49149.4343 -26880.3921 310.6260 187.7794 183.6186 312047.1399 -5.8493 -6.8076 PRESSURE: 45681000 909.836 -298.257 225.213 -298.257 292.948 271.599 225.213 271.599 511.781 GPRESSURE: 45681000 1032.85 -92.1532 49.2263 -340.83 314.668 353.563 219.581 183.286 419.823 PRESSAVG: 45681000 9.5455 -6.7356 59.1026 -6.7356 -35.8162 72.6898 59.1026 72.6898 18.3999 GPRESSAVG: 45681000 9.5495 -8.60579 59.1687 -7.54081 -36.8476 73.3844 62.9344 74.6758 17.8406 TIMING: 45681000 CPU: 40179, 0.00834381/step Wall: 40179, 0.00834382/step, 10.0103 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45681000 1918.8035 10423.1897 6830.1738 80.0018 -67817.9931 -436.8975 0.0000 0.0000 22054.3419 -26948.3799 311.6610 -49002.7218 -26768.6783 311.8250 571.5218 589.1126 311178.7925 -2.6236 -3.1525 PRESSURE: 45681500 -479.416 192.084 49.6747 192.084 -330.735 -51.2221 49.6747 -51.2221 30.1154 GPRESSURE: 45681500 -562.277 152.117 28.2416 114.303 -225.456 -20.9778 -44.5253 42.6109 49.7084 PRESSAVG: 45681500 86.6668 -10.5382 -17.0501 -10.5382 -58.5363 18.3285 -17.0501 18.3285 -13.69 GPRESSAVG: 45681500 85.4365 -12.1555 -16.1699 -9.87011 -58.0744 15.7911 -16.0473 17.6592 -14.7254 TIMING: 45681500 CPU: 40183.2, 0.00839146/step Wall: 40183.2, 0.00839146/step, 10.0663 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45681500 1850.2574 10404.3156 6776.7487 88.3435 -67597.0613 -698.5734 0.0000 0.0000 22105.5473 -27070.4222 312.3847 -49175.9695 -26891.2567 312.4581 -260.0118 -246.0081 311372.6392 4.8135 4.2122 LDB: ============= START OF LOAD BALANCING ============== 40188.7 LDB: ============== END OF LOAD BALANCING =============== 40188.7 LDB: =============== DONE WITH MIGRATION ================ 40188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40189.1 LDB: Largest compute 2936 load 0.040849 is 13.8% of average load 0.296797 LDB: Average compute 0.010175 is 3.4% of average load 0.296797 LDB: TIME 40189.1 LOAD: AVG 0.296797 MAX 0.321534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40189.1 LOAD: AVG 0.296797 MAX 0.321534 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40189.1 LOAD: AVG 0.296797 MAX 0.312698 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40189.1 LDB: =============== DONE WITH MIGRATION ================ 40189.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45682000 -382.039 -113.501 125.474 -113.501 307.88 26.6657 125.474 26.6657 -92.7027 GPRESSURE: 45682000 -207.491 -310.797 291.266 -201.642 244.277 -22.8823 99.4005 98.7547 -174.597 PRESSAVG: 45682000 -1.29024 6.89852 18.3641 6.89852 35.627 43.0206 18.3641 43.0206 27.66 GPRESSAVG: 45682000 -1.7847 6.57751 21.3424 5.25219 35.1182 44.4448 19.1713 41.1569 27.7879 TIMING: 45682000 CPU: 40187.4, 0.00839795/step Wall: 40187.4, 0.00839795/step, 10.0729 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45682000 1898.1014 10407.3819 6822.8735 72.9784 -67569.1941 -727.4680 0.0000 0.0000 21991.5988 -27103.7280 310.7744 -49095.3269 -26931.8957 312.0072 -55.6205 -45.9371 311691.1881 20.6656 20.3738 PRESSURE: 45682500 -45.9138 135.31 144.307 135.31 692.948 -50.781 144.307 -50.781 80.7794 GPRESSURE: 45682500 -75.9732 -32.5534 260.805 17.9882 707.448 -87.3015 -78.9656 -81.3936 183.555 PRESSAVG: 45682500 20.9481 -24.2317 23.1051 -24.2317 13.3364 18.8737 23.1051 18.8737 -14.7658 GPRESSAVG: 45682500 20.7413 -26.0882 23.9178 -22.6059 13.6016 17.7691 23.5914 18.3814 -15.0079 TIMING: 45682500 CPU: 40191.5, 0.00836772/step Wall: 40191.5, 0.00836772/step, 10.0355 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45682500 1858.4239 10202.7624 6896.0386 76.7517 -67860.0252 -495.4474 0.0000 0.0000 22202.7383 -27118.7577 313.7581 -49321.4960 -26945.3874 311.3015 242.6044 271.6765 312376.3433 6.5062 6.4450 PRESSURE: 45683000 -182.002 270.996 -228.326 270.996 394.51 427.364 -228.326 427.364 -283.716 GPRESSURE: 45683000 -122.154 187.891 -306.866 284.336 374.698 489.215 -264.611 272.415 -297.029 PRESSAVG: 45683000 -9.63252 56.1083 -25.1873 56.1083 57.8897 36.3906 -25.1873 36.3906 -13.8056 GPRESSAVG: 45683000 -10.119 56.8433 -26.0458 56.8757 56.5478 37.5355 -24.6411 37.9213 -12.9215 TIMING: 45683000 CPU: 40195.7, 0.00835561/step Wall: 40195.7, 0.00835561/step, 10.0198 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45683000 1849.6598 10312.3814 6861.6832 79.6733 -67877.5693 -660.0980 0.0000 0.0000 22021.6056 -27412.6640 311.1984 -49434.2696 -27242.5358 310.8375 -23.7357 -14.8284 310684.4440 11.4839 11.1691 PRESSURE: 45683500 -338.242 -8.19534 -553.72 -8.19534 313.917 607.702 -553.72 607.702 -615.799 GPRESSURE: 45683500 -182.169 -18.1108 -391.213 -76.8817 257.785 640.717 -571.43 474.677 -693.111 PRESSAVG: 45683500 -25.1596 -12.2624 -60.0307 -12.2624 60.1451 68.001 -60.0307 68.001 1.80733 GPRESSAVG: 45683500 -26.2278 -12.2795 -59.9994 -14.3659 60.595 70.7019 -60.3241 68.4417 2.28944 TIMING: 45683500 CPU: 40199.9, 0.00842909/step Wall: 40199.9, 0.00842909/step, 10.1067 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45683500 1894.6900 10401.3023 6847.4016 73.7200 -67578.6758 -755.8469 0.0000 0.0000 21955.9431 -27161.4656 310.2705 -49117.4087 -26997.5299 310.9199 -213.3746 -205.8316 310695.2059 12.2643 12.2189 LDB: ============= START OF LOAD BALANCING ============== 40202.2 LDB: ============== END OF LOAD BALANCING =============== 40202.2 LDB: =============== DONE WITH MIGRATION ================ 40202.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40202.5 LDB: Largest compute 2936 load 0.040878 is 13.8% of average load 0.297014 LDB: Average compute 0.010238 is 3.4% of average load 0.297014 LDB: TIME 40202.5 LOAD: AVG 0.297014 MAX 0.321353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40202.5 LOAD: AVG 0.297014 MAX 0.321353 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40202.5 LOAD: AVG 0.297014 MAX 0.312958 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40202.5 LDB: =============== DONE WITH MIGRATION ================ 40202.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45684000 -215.12 161.661 156.076 161.661 600.643 92.1509 156.076 92.1509 -200.457 GPRESSURE: 45684000 -233.312 263.772 276.914 16.7632 611.269 155.706 331.858 93.7067 -138.416 PRESSAVG: 45684000 -10.0845 12.3389 -73.6549 12.3389 59.548 31.3046 -73.6549 31.3046 -15.1412 GPRESSAVG: 45684000 -8.46633 13.004 -73.2854 12.8505 60.505 31.7563 -76.3127 31.8584 -15.3615 TIMING: 45684000 CPU: 40204.1, 0.00842812/step Wall: 40204.1, 0.00842812/step, 10.1044 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45684000 1874.2034 10316.4148 6791.0578 82.2420 -67629.5363 -658.4437 0.0000 0.0000 21867.3735 -27356.6885 309.0189 -49224.0620 -27190.5570 309.5935 61.6887 79.8474 311924.6291 11.4408 12.2257 PRESSURE: 45684500 366.537 -111.341 -215.759 -111.341 -14.7698 -29.7894 -215.759 -29.7894 -55.9307 GPRESSURE: 45684500 444.876 -70.8113 -69.1634 -144.932 32.2702 -147.837 -371.181 -234.046 -200.233 PRESSAVG: 45684500 15.6845 46.1044 -54.1913 46.1044 14.6483 -0.813947 -54.1913 -0.813947 -3.91716 GPRESSAVG: 45684500 17.8184 45.6017 -53.9889 46.2011 12.7237 -1.30979 -56.3014 1.04531 -4.89362 TIMING: 45684500 CPU: 40208.3, 0.00837531/step Wall: 40208.3, 0.00837531/step, 10.0399 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45684500 1851.4049 10272.6742 6838.0868 84.3866 -67855.8117 -509.9383 0.0000 0.0000 22098.9229 -27220.2746 312.2910 -49319.1975 -27050.4395 310.6613 98.6123 92.3042 312194.1781 8.8052 8.5495 WRITING COORDINATES TO DCD FILE AT STEP 45685000 WRITING COORDINATES TO RESTART FILE AT STEP 45685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45685000 -40.4926 220.654 -70.5894 220.654 -314.576 -31.7464 -70.5894 -31.7464 -289.737 GPRESSURE: 45685000 15.424 402.514 -36.9657 146.272 -311.638 -72.4321 134.982 -201.306 -272.769 PRESSAVG: 45685000 11.7751 -4.72754 -80.2188 -4.72754 -3.89825 -19.0023 -80.2188 -19.0023 16.9807 GPRESSAVG: 45685000 10.8175 -4.29386 -81.566 -3.91264 -5.41916 -18.0196 -74.9213 -19.295 16.8677 TIMING: 45685000 CPU: 40212.5, 0.00841903/step Wall: 40212.5, 0.00841903/step, 10.0911 hours remaining, 3851.671875 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: 45685000 1872.0362 10312.7472 6839.1272 76.7522 -67494.7004 -781.6486 0.0000 0.0000 22054.7429 -27120.9433 311.6667 -49175.6861 -26950.4940 310.6300 -214.9350 -189.6609 311103.6690 8.2859 7.4220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45685000 LDB: ============= START OF LOAD BALANCING ============== 40215.6 LDB: ============== END OF LOAD BALANCING =============== 40215.6 LDB: =============== DONE WITH MIGRATION ================ 40215.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40216 LDB: Largest compute 131 load 0.038718 is 13.1% of average load 0.296344 LDB: Average compute 0.010200 is 3.4% of average load 0.296344 LDB: TIME 40216 LOAD: AVG 0.296344 MAX 0.316748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40216 LOAD: AVG 0.296344 MAX 0.316748 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40216 LOAD: AVG 0.296344 MAX 0.31224 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40216 LDB: =============== DONE WITH MIGRATION ================ 40216 Info: useSync: 1 useProxySync: 0 PRESSURE: 45685500 253.113 180.114 91.3922 180.114 41.6366 -77.9932 91.3922 -77.9932 107.257 GPRESSURE: 45685500 259.013 49.928 66.4542 122.628 128.592 105.622 127.08 -206.159 25.1744 PRESSAVG: 45685500 -10.3838 30.7222 -51.8147 30.7222 -48.2001 -2.71586 -51.8147 -2.71586 14.267 GPRESSAVG: 45685500 -8.85348 32.0566 -52.2774 31.3396 -49.0773 -1.86454 -51.7682 -3.23902 12.6031 TIMING: 45685500 CPU: 40216.8, 0.00842654/step Wall: 40216.8, 0.00842654/step, 10.099 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45685500 1918.4131 10388.0540 6792.5444 78.8973 -67731.6233 -493.9604 0.0000 0.0000 21906.0298 -27141.6450 309.5652 -49047.6748 -26970.5371 311.1411 134.0023 137.5934 313235.8776 -14.7723 -15.1092 PRESSURE: 45686000 360.718 -15.6513 -99.0759 -15.6513 -621.958 200.928 -99.0759 200.928 202.919 GPRESSURE: 45686000 308.342 17.7537 -255.884 -111.516 -520.729 101.717 -80.5043 235.192 214.012 PRESSAVG: 45686000 -4.50762 6.84193 -15.9582 6.84193 31.0074 36.7749 -15.9582 36.7749 -7.42395 GPRESSAVG: 45686000 -5.4176 4.88123 -16.0272 8.67265 31.059 37.2196 -16.2021 38.0276 -6.22876 TIMING: 45686000 CPU: 40220.9, 0.00835815/step Wall: 40220.9, 0.00835815/step, 10.0158 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45686000 1889.5670 10442.2209 6832.3097 91.7127 -67908.5178 -411.1556 0.0000 0.0000 21899.8538 -27164.0093 309.4779 -49063.8631 -26996.4011 310.9393 -19.4401 0.5418 311987.8203 6.3586 6.4709 PRESSURE: 45686500 -656.279 -185.611 269.093 -185.611 -585.662 -534.767 269.093 -534.767 181.547 GPRESSURE: 45686500 -695.8 -14.6096 195.427 -272.417 -406.804 -513.37 456.979 -566.69 108.591 PRESSAVG: 45686500 22.7929 -11.8565 33.5968 -11.8565 -34.1853 -85.463 33.5968 -85.463 26.948 GPRESSAVG: 45686500 21.4416 -12.734 32.8046 -11.5885 -35.2803 -86.6272 34.9206 -86.3583 26.3649 TIMING: 45686500 CPU: 40225.1, 0.00835913/step Wall: 40225.1, 0.00835913/step, 10.0159 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45686500 1900.8111 10332.9386 6809.9059 73.5390 -67835.5641 -698.1611 0.0000 0.0000 22163.8945 -27252.6360 313.2092 -49416.5305 -27075.2274 311.0279 -353.4645 -331.3374 311628.0413 5.1852 4.1754 LDB: ============= START OF LOAD BALANCING ============== 40229 LDB: ============== END OF LOAD BALANCING =============== 40229 LDB: =============== DONE WITH MIGRATION ================ 40229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40229.4 LDB: Largest compute 3190 load 0.042027 is 14.2% of average load 0.296492 LDB: Average compute 0.010196 is 3.4% of average load 0.296492 LDB: TIME 40229.4 LOAD: AVG 0.296492 MAX 0.321405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40229.4 LOAD: AVG 0.296492 MAX 0.321405 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40229.4 LOAD: AVG 0.296492 MAX 0.312533 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40229.4 LDB: =============== DONE WITH MIGRATION ================ 40229.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45687000 381.269 -150.161 250.534 -150.161 322.442 -517.974 250.534 -517.974 385.186 GPRESSURE: 45687000 390.617 -35.4306 359.236 -227.086 366.887 -580.378 331.518 -521.447 348.742 PRESSAVG: 45687000 82.7704 -15.5763 8.84512 -15.5763 -42.107 44.7546 8.84512 44.7546 10.3637 GPRESSAVG: 45687000 79.5053 -17.1619 9.66328 -15.4293 -43.2325 45.8236 5.92271 45.3856 10.1008 TIMING: 45687000 CPU: 40229.3, 0.00838294/step Wall: 40229.3, 0.00838293/step, 10.0432 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45687000 1846.9620 10471.8939 6777.2042 79.6757 -67902.4962 -522.9347 0.0000 0.0000 21875.7012 -27373.9938 309.1366 -49249.6951 -27197.1622 310.7175 362.9657 368.7486 310763.0997 17.0091 15.4579 PRESSURE: 45687500 136.554 110.318 -166.219 110.318 -455.059 -86.5702 -166.219 -86.5702 310.768 GPRESSURE: 45687500 142.124 10.6189 -53.1214 221.186 -382.055 15.5698 -27.4958 -148.34 305.358 PRESSAVG: 45687500 16.4302 22.558 -30.5264 22.558 -11.3753 -39.0003 -30.5264 -39.0003 8.98338 GPRESSAVG: 45687500 13.9829 23.8513 -29.8442 20.1012 -12.3724 -38.7566 -28.3358 -38.3491 8.16487 TIMING: 45687500 CPU: 40233.5, 0.00845455/step Wall: 40233.5, 0.00845455/step, 10.1278 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45687500 1903.5525 10409.2031 6818.3192 80.9527 -67815.8927 -671.8458 0.0000 0.0000 21758.2679 -27517.4432 307.4771 -49275.7111 -27342.3798 309.3449 -2.5789 21.8091 311120.7760 4.6794 3.2585 PRESSURE: 45688000 -991.375 209.123 140.778 209.123 -48.1982 371.862 140.778 371.862 -164.111 GPRESSURE: 45688000 -922.509 139.412 68.2453 49.0323 -38.6732 447.105 110.022 185.198 -268.363 PRESSAVG: 45688000 8.53948 15.1988 43.3402 15.1988 -5.05971 17.0925 43.3402 17.0925 10.5325 GPRESSAVG: 45688000 9.84034 13.385 45.3195 13.1493 -3.92992 15.97 42.4096 16.2657 10.2297 TIMING: 45688000 CPU: 40237.7, 0.00842193/step Wall: 40237.7, 0.00842193/step, 10.0876 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45688000 1879.5131 10462.5840 6777.3642 74.5499 -67894.0450 -671.3129 0.0000 0.0000 22045.7647 -27325.5819 311.5398 -49371.3466 -27152.6095 310.1420 -401.2282 -409.8481 311218.9508 4.6708 5.3800 LDB: ============= START OF LOAD BALANCING ============== 40242.5 LDB: ============== END OF LOAD BALANCING =============== 40242.5 LDB: =============== DONE WITH MIGRATION ================ 40242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40242.9 LDB: Largest compute 2936 load 0.040479 is 13.6% of average load 0.297731 LDB: Average compute 0.010237 is 3.4% of average load 0.297731 LDB: TIME 40242.9 LOAD: AVG 0.297731 MAX 0.327712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40242.9 LOAD: AVG 0.297731 MAX 0.327712 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40242.9 LOAD: AVG 0.297731 MAX 0.313733 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40242.9 LDB: =============== DONE WITH MIGRATION ================ 40242.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45688500 -358.833 -109.03 1.53795 -109.03 314.793 -431.925 1.53795 -431.925 -417.536 GPRESSURE: 45688500 -193.949 -103.075 -98.556 -129.548 237.314 -375.462 76.2184 -328.414 -390.234 PRESSAVG: 45688500 -64.8715 -2.9332 34.4582 -2.9332 -2.54523 -38.4344 34.4582 -38.4344 -3.97984 GPRESSAVG: 45688500 -65.4488 -3.58127 31.5425 -2.67175 -1.58638 -38.0898 33.7585 -38.5744 -2.65095 TIMING: 45688500 CPU: 40242, 0.00848442/step Wall: 40242, 0.00848442/step, 10.1613 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45688500 1913.5113 10474.8615 6846.3269 74.8964 -67735.7649 -646.3631 0.0000 0.0000 21906.6197 -27165.9122 309.5735 -49072.5319 -26996.2310 311.8091 -153.8584 -115.6230 310439.9926 -23.7988 -23.2287 PRESSURE: 45689000 -286.738 -57.5336 -175.888 -57.5336 237.614 -110.569 -175.888 -110.569 105.319 GPRESSURE: 45689000 -235.793 -254.937 -202.074 175.319 337.066 -231.194 -41.5352 -204.659 -23.4484 PRESSAVG: 45689000 13.9333 -57.7601 -40.0323 -57.7601 -93.8517 -36.3785 -40.0323 -36.3785 10.1576 GPRESSAVG: 45689000 14.484 -57.1707 -39.5221 -56.6436 -95.0032 -37.0853 -38.8024 -35.785 9.8242 TIMING: 45689000 CPU: 40246.2, 0.00845201/step Wall: 40246.2, 0.008452/step, 10.1213 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45689000 1878.9216 10317.4558 6778.5868 85.5503 -67930.8611 -468.3156 0.0000 0.0000 21924.3578 -27414.3044 309.8242 -49338.6622 -27243.4921 310.4572 18.7319 25.9415 310743.0563 -23.2536 -23.5650 PRESSURE: 45689500 -803.879 -22.0621 -387.777 -22.0621 -1029.82 -14.9004 -387.777 -14.9004 -488.109 GPRESSURE: 45689500 -636.711 53.9909 -477.518 97.2794 -948.681 -39.3144 -339.634 -113.993 -580.699 PRESSAVG: 45689500 1.19574 -55.8192 16.3249 -55.8192 -80.2269 -46.3688 16.3249 -46.3688 -14.8418 GPRESSAVG: 45689500 2.56263 -55.0912 15.0131 -56.9523 -80.5323 -47.2437 14.2055 -46.3468 -14.4086 TIMING: 45689500 CPU: 40250.4, 0.00836941/step Wall: 40250.4, 0.00836941/step, 10.0212 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45689500 1931.7074 10186.3661 6827.9864 92.4546 -67445.6157 -726.2848 0.0000 0.0000 21832.2315 -27301.1545 308.5223 -49133.3860 -27121.7786 308.9484 -773.9347 -722.0301 312464.1557 -31.2910 -30.7928 LDB: ============= START OF LOAD BALANCING ============== 40256 LDB: ============== END OF LOAD BALANCING =============== 40256 LDB: =============== DONE WITH MIGRATION ================ 40256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40256.3 LDB: Largest compute 2936 load 0.039723 is 13.4% of average load 0.296826 LDB: Average compute 0.010231 is 3.4% of average load 0.296826 LDB: TIME 40256.3 LOAD: AVG 0.296826 MAX 0.317271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40256.3 LOAD: AVG 0.296826 MAX 0.317271 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40256.3 LOAD: AVG 0.296826 MAX 0.312986 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40256.3 LDB: =============== DONE WITH MIGRATION ================ 40256.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45690000 WRITING COORDINATES TO RESTART FILE AT STEP 45690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45690000 -67.8368 393.92 -272.08 393.92 310.649 52.4002 -272.08 52.4002 460.8 GPRESSURE: 45690000 2.57274 301.866 -90.5314 288.902 372.065 61.5157 -244.219 136.416 439.526 PRESSAVG: 45690000 42.2711 1.3018 -38.4736 1.3018 -6.31453 14.4792 -38.4736 14.4792 5.3669 GPRESSAVG: 45690000 41.0015 -0.807284 -37.4406 0.590064 -5.8286 17.6557 -40.1145 14.1206 3.9503 TIMING: 45690000 CPU: 40254.6, 0.00842389/step Wall: 40254.6, 0.00842389/step, 10.0853 hours remaining, 3851.671875 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: 45690000 1815.4098 10402.5886 6865.5040 83.3630 -67948.2732 -380.4598 0.0000 0.0000 21857.3277 -27304.5399 308.8769 -49161.8676 -27132.1239 310.0809 234.5374 271.3880 310100.0814 13.7745 13.0411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45690000 PRESSURE: 45690500 6.88497 -80.8968 -234.599 -80.8968 380.918 71.0399 -234.599 71.0399 196.984 GPRESSURE: 45690500 -57.1135 -6.26859 -234.292 112.099 334.581 51.7123 58.9107 116.773 255.076 PRESSAVG: 45690500 38.6916 15.2582 5.02795 15.2582 -19.9979 -21.8476 5.02795 -21.8476 13.5113 GPRESSAVG: 45690500 36.2788 15.9473 5.43862 14.1179 -20.4961 -23.4795 6.31022 -20.3138 14.4263 TIMING: 45690500 CPU: 40258.8, 0.00842885/step Wall: 40258.8, 0.00842885/step, 10.09 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45690500 1860.7818 10483.7650 6851.3003 84.4539 -67523.9130 -723.3678 0.0000 0.0000 21979.4276 -26987.5521 310.6024 -48966.9797 -26813.9829 311.0052 194.9289 177.5144 311471.2576 10.7350 10.0696 PRESSURE: 45691000 -188.822 -287.198 -266.03 -287.198 261.955 173.67 -266.03 173.67 525.121 GPRESSURE: 45691000 -79.5274 -162.851 -311.102 -378.558 211.45 104.397 -302.157 170.725 506.05 PRESSAVG: 45691000 -4.56396 8.81468 74.3505 8.81468 -64.2831 2.88367 74.3505 2.88367 -16.6207 GPRESSAVG: 45691000 -2.82844 6.14914 73.4201 9.46771 -63.8222 3.14253 73.2962 3.10561 -17.9201 TIMING: 45691000 CPU: 40263, 0.00841801/step Wall: 40263, 0.00841801/step, 10.0759 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45691000 1874.7995 10389.9132 6833.1965 77.3706 -67786.4357 -418.9955 0.0000 0.0000 21909.9903 -27120.1610 309.6211 -49030.1513 -26941.4772 310.6368 199.4177 212.6577 311781.6546 -28.4893 -28.1902 PRESSURE: 45691500 331.787 14.5612 185.599 14.5612 -444.281 276.362 185.599 276.362 298.397 GPRESSURE: 45691500 196.351 -107.365 119.017 -93.3995 -351.554 313.987 228.348 191.98 405.15 PRESSAVG: 45691500 -65.7619 15.9088 48.6592 15.9088 17.9618 38.2285 48.6592 38.2285 -11.5061 GPRESSAVG: 45691500 -64.6752 16.9946 49.8002 15.4394 16.2055 39.2441 48.1547 38.2565 -11.899 TIMING: 45691500 CPU: 40267.2, 0.00834921/step Wall: 40267.2, 0.00834921/step, 9.99238 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45691500 1815.7396 10352.2586 6844.1643 89.7806 -67735.8047 -580.9660 0.0000 0.0000 21986.5973 -27228.2304 310.7037 -49214.8276 -27053.8791 311.3403 61.9676 83.3157 312003.3108 -19.7687 -20.1229 LDB: ============= START OF LOAD BALANCING ============== 40269.4 LDB: ============== END OF LOAD BALANCING =============== 40269.4 LDB: =============== DONE WITH MIGRATION ================ 40269.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40269.8 LDB: Largest compute 2936 load 0.041220 is 13.9% of average load 0.295942 LDB: Average compute 0.010159 is 3.4% of average load 0.295942 LDB: TIME 40269.8 LOAD: AVG 0.295942 MAX 0.322077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40269.8 LOAD: AVG 0.295942 MAX 0.322077 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40269.8 LOAD: AVG 0.295942 MAX 0.311799 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40269.8 LDB: =============== DONE WITH MIGRATION ================ 40269.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45692000 -32.9099 27.1337 -25.2569 27.1337 92.6106 -168.213 -25.2569 -168.213 642.336 GPRESSURE: 45692000 153.351 146.679 -19.9685 180.285 3.68868 -28.2951 -277.042 -170.731 675.08 PRESSAVG: 45692000 3.33475 6.77722 13.2765 6.77722 5.23948 24.7867 13.2765 24.7867 -28.0326 GPRESSAVG: 45692000 4.95821 7.66064 15.547 6.782 5.07631 24.0426 12.4312 24.3051 -27.0487 TIMING: 45692000 CPU: 40271.4, 0.00838569/step Wall: 40271.4, 0.00838569/step, 10.0349 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45692000 1853.1070 10419.3166 6854.5061 95.2232 -67730.5582 -531.6391 0.0000 0.0000 22233.3295 -26806.7150 314.1904 -49040.0444 -26624.9399 311.5004 234.0123 277.3731 311977.1188 -6.4861 -5.6714 PRESSURE: 45692500 -70.3118 -67.2276 96.4186 -67.2276 235.304 -286.397 96.4186 -286.397 282.051 GPRESSURE: 45692500 -28.6551 -95.9398 178.312 -119.798 219.376 -205.052 -63.8327 -75.0716 320.41 PRESSAVG: 45692500 19.0324 4.81764 55.7936 4.81764 -1.87633 -36.6053 55.7936 -36.6053 -38.3693 GPRESSAVG: 45692500 19.6821 4.26296 54.6289 0.319361 -0.203409 -37.1975 54.7212 -36.4181 -37.999 TIMING: 45692500 CPU: 40275.6, 0.00837592/step Wall: 40275.6, 0.00837592/step, 10.022 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45692500 1841.2836 10521.4172 6784.6303 92.5075 -67666.0303 -655.0474 0.0000 0.0000 22130.2695 -26950.9696 312.7340 -49081.2391 -26781.3040 311.9201 149.0144 170.3769 312188.1015 -7.0711 -6.1734 PRESSURE: 45693000 100.782 -70.6486 1020.36 -70.6486 -142.963 222.811 1020.36 222.811 428.936 GPRESSURE: 45693000 -108.83 -29.9502 1120.75 -252.134 8.05596 292.345 873.073 156.708 464.33 PRESSAVG: 45693000 -6.70179 11.2569 62.3979 11.2569 -40.1359 19.1016 62.3979 19.1016 0.00145798 GPRESSAVG: 45693000 -4.05179 11.8014 62.3659 11.5564 -40.966 19.6648 59.6658 17.9598 -1.22195 TIMING: 45693000 CPU: 40279.8, 0.00837638/step Wall: 40279.8, 0.00837638/step, 10.0214 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45693000 1877.7185 10377.8075 6797.0707 75.0323 -67719.4553 -508.7053 0.0000 0.0000 22138.5439 -26961.9877 312.8509 -49100.5316 -26796.7907 312.2690 128.9182 121.1851 312399.8303 -15.6121 -15.4132 LDB: ============= START OF LOAD BALANCING ============== 40282.8 LDB: ============== END OF LOAD BALANCING =============== 40282.8 LDB: =============== DONE WITH MIGRATION ================ 40282.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40283.2 LDB: Largest compute 952 load 0.040669 is 13.7% of average load 0.296346 LDB: Average compute 0.010195 is 3.4% of average load 0.296346 LDB: TIME 40283.2 LOAD: AVG 0.296346 MAX 0.325546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40283.2 LOAD: AVG 0.296346 MAX 0.325546 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40283.2 LOAD: AVG 0.296346 MAX 0.312438 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40283.2 LDB: =============== DONE WITH MIGRATION ================ 40283.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45693500 -149.306 -58.6397 34.5802 -58.6397 -351.119 -264.058 34.5802 -264.058 -537.054 GPRESSURE: 45693500 -180.227 -204.215 -18.1905 -86.7175 -354.625 -86.9014 -84.1608 -153.824 -417.21 PRESSAVG: 45693500 7.47999 29.0589 -16.7186 29.0589 -43.5912 -72.7704 -16.7186 -72.7704 15.3749 GPRESSAVG: 45693500 7.72043 28.1033 -15.4467 29.104 -42.047 -73.4787 -15.9048 -73.5477 15.878 TIMING: 45693500 CPU: 40284, 0.00840379/step Wall: 40284, 0.00840379/step, 10.053 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45693500 1892.3676 10358.6600 6842.4799 81.3125 -67689.1980 -607.6096 0.0000 0.0000 21983.0454 -27138.9421 310.6535 -49121.9875 -26965.2672 310.2602 -345.8261 -317.3541 312527.7747 -6.9121 -6.1495 PRESSURE: 45694000 677.305 364.599 109.805 364.599 -339.136 174.045 109.805 174.045 -129.557 GPRESSURE: 45694000 632.884 457.106 1.61931 282.427 -329.514 180.034 -10.6841 109.338 -67.7304 PRESSAVG: 45694000 62.5901 -29.7007 1.96174 -29.7007 -38.8378 -13.4382 1.96174 -13.4382 -7.67209 GPRESSAVG: 45694000 62.2071 -27.2197 1.25045 -30.32 -39.3269 -11.7171 0.138822 -14.8052 -6.18509 TIMING: 45694000 CPU: 40288.2, 0.00840188/step Wall: 40288.2, 0.00840188/step, 10.0496 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45694000 1855.8631 10368.8549 6816.1606 88.5305 -67458.4370 -736.3863 0.0000 0.0000 21885.4912 -27179.9228 309.2749 -49065.4140 -27021.8195 309.8900 69.5374 78.5468 311896.6160 5.3601 5.5650 PRESSURE: 45694500 421.604 -269.401 -321.31 -269.401 365.501 -74.9042 -321.31 -74.9042 -514.285 GPRESSURE: 45694500 342.356 -194.54 -171.097 -260.437 330.58 56.3616 -307.197 -93.4537 -372.66 PRESSAVG: 45694500 -59.2488 -44.9837 13.7137 -44.9837 76.1637 -42.2451 13.7137 -42.2451 0.890843 GPRESSAVG: 45694500 -60.1792 -46.0635 13.1914 -45.7016 77.7782 -41.5869 12.6363 -40.2879 2.92036 TIMING: 45694500 CPU: 40292.4, 0.00843146/step Wall: 40292.4, 0.00843145/step, 10.0838 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45694500 1851.7288 10401.3101 6791.9825 87.2598 -67890.1364 -341.2869 0.0000 0.0000 22043.7763 -27055.3657 311.5117 -49099.1421 -26876.9176 311.5847 90.9400 100.0919 311628.4801 5.9352 6.8398 LDB: ============= START OF LOAD BALANCING ============== 40296.3 LDB: ============== END OF LOAD BALANCING =============== 40296.3 LDB: =============== DONE WITH MIGRATION ================ 40296.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40296.6 LDB: Largest compute 2936 load 0.042402 is 14.3% of average load 0.296704 LDB: Average compute 0.010183 is 3.4% of average load 0.296704 LDB: TIME 40296.6 LOAD: AVG 0.296704 MAX 0.318501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40296.6 LOAD: AVG 0.296704 MAX 0.318501 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40296.6 LOAD: AVG 0.296704 MAX 0.31275 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40296.6 LDB: =============== DONE WITH MIGRATION ================ 40296.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45695000 WRITING COORDINATES TO RESTART FILE AT STEP 45695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45695000 544.539 -453.588 225.229 -453.588 379.198 51.6739 225.229 51.6739 364.142 GPRESSURE: 45695000 662.47 -318.892 284.947 -451.297 379.869 124.677 99.7385 -50.7995 357.382 PRESSAVG: 45695000 52.1578 -58.1399 -3.04279 -58.1399 -11.5755 -12.5537 -3.04279 -12.5537 -14.814 GPRESSAVG: 45695000 51.9719 -56.6394 -4.1681 -58.3246 -10.4417 -13.9417 -3.62636 -13.2341 -14.5938 TIMING: 45695000 CPU: 40296.6, 0.00843201/step Wall: 40296.6, 0.00843201/step, 10.0833 hours remaining, 3851.671875 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: 45695000 1864.3477 10438.9399 6819.3909 84.0075 -67840.7378 -413.5996 0.0000 0.0000 22028.6265 -27019.0248 311.2976 -49047.6513 -26838.0191 311.0650 429.2932 466.5736 311358.8688 8.5894 8.9788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45695000 PRESSURE: 45695500 -398.469 -127.311 -134.731 -127.311 127.069 -487.79 -134.731 -487.79 -420.692 GPRESSURE: 45695500 -169.645 -164.864 -90.6277 -153.007 69.6912 -564.672 -143.246 -583.118 -472.059 PRESSAVG: 45695500 22.7206 3.15816 34.2853 3.15816 17.2298 -60.2339 34.2853 -60.2339 25.4561 GPRESSAVG: 45695500 24.392 0.224405 35.4214 3.10235 15.9875 -59.8562 35.5075 -60.6254 23.9274 TIMING: 45695500 CPU: 40300.8, 0.00844832/step Wall: 40300.8, 0.00844832/step, 10.1016 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45695500 1875.3348 10366.2790 6824.2219 86.0898 -67783.3162 -801.9198 0.0000 0.0000 22040.8833 -27392.4271 311.4709 -49433.3104 -27217.2306 310.8796 -230.6975 -190.6711 310533.4732 21.8022 21.4356 PRESSURE: 45696000 38.1325 -59.3189 -186.542 -59.3189 -255.016 -204.322 -186.542 -204.322 -97.2967 GPRESSURE: 45696000 -5.99843 232.389 -283.005 -168.864 -211.111 -279.535 -114.154 -124.739 -81.0675 PRESSAVG: 45696000 -44.5974 62.8333 -1.6047 62.8333 19.2113 -7.7958 -1.6047 -7.7958 -11.2507 GPRESSAVG: 45696000 -45.7832 66.1254 -2.33719 61.799 21.4427 -7.17453 0.317997 -6.91664 -12.0427 TIMING: 45696000 CPU: 40305, 0.00841072/step Wall: 40305, 0.00841072/step, 10.0555 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45696000 1904.7540 10257.9096 6807.9632 90.2693 -67813.2673 -704.4626 0.0000 0.0000 21839.0989 -27617.7349 308.6193 -49456.8338 -27453.3552 309.3737 -104.7267 -99.3922 310764.5650 -12.2123 -12.1277 LDB: ============= START OF LOAD BALANCING ============== 40309.8 LDB: ============== END OF LOAD BALANCING =============== 40309.8 LDB: =============== DONE WITH MIGRATION ================ 40309.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40310.1 LDB: Largest compute 952 load 0.039329 is 13.2% of average load 0.297201 LDB: Average compute 0.010218 is 3.4% of average load 0.297201 LDB: TIME 40310.1 LOAD: AVG 0.297201 MAX 0.318225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40310.1 LOAD: AVG 0.297201 MAX 0.318225 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40310.1 LOAD: AVG 0.297201 MAX 0.313458 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40310.1 LDB: =============== DONE WITH MIGRATION ================ 40310.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45696500 -130.378 588.798 -109.169 588.798 -74.3032 -93.4946 -109.169 -93.4946 113.135 GPRESSURE: 45696500 -49.5142 642.42 -13.0909 641.776 -106.687 -27.6995 71.4958 -187.318 130.729 PRESSAVG: 45696500 -20.7047 -45.6419 35.5646 -45.6419 -12.3639 4.8486 35.5646 4.8486 11.4892 GPRESSAVG: 45696500 -20.7896 -45.0202 35.4691 -43.3675 -12.1045 5.53273 33.6866 5.07712 10.658 TIMING: 45696500 CPU: 40309.2, 0.00842414/step Wall: 40309.2, 0.00842414/step, 10.0704 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45696500 1915.8087 10294.2878 6779.3381 77.3521 -68035.5292 -512.8384 0.0000 0.0000 21998.1546 -27483.4263 310.8670 -49481.5808 -27321.5061 308.2137 -30.5154 -8.4909 310122.0480 -7.1931 -7.4120 PRESSURE: 45697000 -415.549 -9.47846 167.071 -9.47846 -202.605 -127.342 167.071 -127.342 -439.131 GPRESSURE: 45697000 -441.491 -279.33 188.693 16.7118 -152.144 -199.85 16.379 114.429 -406.152 PRESSAVG: 45697000 29.7589 -15.297 27.4192 -15.297 -14.7784 -67.9015 27.4192 -67.9015 12.0885 GPRESSAVG: 45697000 29.1684 -15.4601 24.6162 -17.0374 -15.7708 -67.2125 28.8102 -69.4858 10.4164 TIMING: 45697000 CPU: 40313.4, 0.00839398/step Wall: 40313.4, 0.00839398/step, 10.0331 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45697000 1863.2112 10316.6253 6842.8028 79.8184 -67534.0989 -810.5182 0.0000 0.0000 21705.8005 -27536.3589 306.7356 -49242.1594 -27363.6101 309.6631 -352.4283 -333.2624 312670.7106 9.0230 7.9380 PRESSURE: 45697500 -106.013 -77.6406 17.0097 -77.6406 -306.522 88.3677 17.0097 88.3677 -302.429 GPRESSURE: 45697500 -53.8798 -76.2575 -25.3357 -0.0429498 -295.618 129.369 58.8473 -190.486 -265.893 PRESSAVG: 45697500 68.8473 26.0445 -28.5433 26.0445 -48.2085 24.086 -28.5433 24.086 36.6949 GPRESSAVG: 45697500 66.8324 25.0707 -27.1422 28.2211 -47.6296 23.8959 -27.1791 23.3524 38.1767 TIMING: 45697500 CPU: 40317.6, 0.00839468/step Wall: 40317.6, 0.00839468/step, 10.0328 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45697500 1892.5779 10419.1633 6745.4056 80.5660 -67707.7392 -605.3064 0.0000 0.0000 21908.7378 -27266.5950 309.6034 -49175.3328 -27091.7784 309.3323 -238.3214 -205.1303 311017.0654 19.1112 19.1265 LDB: ============= START OF LOAD BALANCING ============== 40323.2 LDB: ============== END OF LOAD BALANCING =============== 40323.2 LDB: =============== DONE WITH MIGRATION ================ 40323.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40323.6 LDB: Largest compute 2936 load 0.039926 is 13.5% of average load 0.296603 LDB: Average compute 0.010167 is 3.4% of average load 0.296603 LDB: TIME 40323.6 LOAD: AVG 0.296603 MAX 0.320086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40323.6 LOAD: AVG 0.296603 MAX 0.320086 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40323.6 LOAD: AVG 0.296603 MAX 0.312665 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40323.6 LDB: =============== DONE WITH MIGRATION ================ 40323.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45698000 71.6551 -114.531 -60.4226 -114.531 -248.193 -23.8354 -60.4226 -23.8354 -398.764 GPRESSURE: 45698000 33.0797 -178.983 -70.2168 -36.346 -60.3234 -60.3152 -26.7398 82.8847 -520.086 PRESSAVG: 45698000 -7.3229 25.8791 8.03359 25.8791 -24.3149 49.4262 8.03359 49.4262 -4.63318 GPRESSAVG: 45698000 -4.80708 24.4756 7.92027 24.1805 -25.6072 48.8088 9.35351 50.8988 -5.83489 TIMING: 45698000 CPU: 40321.9, 0.00841776/step Wall: 40321.9, 0.00841776/step, 10.0592 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45698000 1955.9428 10366.7980 6905.4769 81.7102 -67614.3192 -512.4238 0.0000 0.0000 21796.7521 -27020.0630 308.0209 -48816.8151 -26845.6738 310.7633 -191.7675 -182.4434 312489.0461 -12.0903 -12.0830 PRESSURE: 45698500 633.453 -46.7195 88.4574 -46.7195 -109.513 432.792 88.4574 432.792 513.379 GPRESSURE: 45698500 745.098 147.361 91.7336 8.36573 -80.1052 344.41 13.8486 271.998 381.869 PRESSAVG: 45698500 -4.04149 -39.514 21.3712 -39.514 -54.8414 49.9941 21.3712 49.9941 -15.2188 GPRESSAVG: 45698500 -3.48657 -38.8066 21.2631 -40.2572 -52.5673 49.3146 22.083 51.5278 -15.009 TIMING: 45698500 CPU: 40326, 0.00838991/step Wall: 40326, 0.00838991/step, 10.0248 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45698500 1838.0186 10263.0827 6882.1197 83.9859 -67679.4274 -460.8707 0.0000 0.0000 21993.1989 -27079.8923 310.7970 -49073.0912 -26907.8684 310.9729 345.7730 348.9538 311824.6666 -24.7006 -23.6876 PRESSURE: 45699000 1053.36 -62.2955 111.509 -62.2955 -180.151 86.1199 111.509 86.1199 303.526 GPRESSURE: 45699000 851.653 -97.5163 -188.381 166.382 29.3396 155.226 154.126 116.055 351.406 PRESSAVG: 45699000 -58.0826 -44.2998 -1.83776 -44.2998 6.93785 54.2036 -1.83776 54.2036 -14.6702 GPRESSAVG: 45699000 -56.081 -43.4701 -1.54187 -44.9056 5.52329 53.3529 -1.37787 56.6506 -13.8542 TIMING: 45699000 CPU: 40330.2, 0.00839093/step Wall: 40330.2, 0.00839092/step, 10.0248 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45699000 1856.0312 10314.1120 6767.3041 80.0997 -67540.6654 -472.3622 0.0000 0.0000 21853.2650 -27142.2156 308.8195 -48995.4806 -26974.2478 310.3892 392.2453 410.7996 312031.8918 -21.9383 -21.4707 PRESSURE: 45699500 -194.073 77.0115 -10.0628 77.0115 186.19 -100.522 -10.0628 -100.522 638.051 GPRESSURE: 45699500 -228.433 -71.6444 64.5023 96.3072 281.563 -8.56158 -31.0142 115.487 565.157 PRESSAVG: 45699500 -0.585332 -59.535 12.4834 -59.535 -4.02787 25.0715 12.4834 25.0715 -0.748871 GPRESSAVG: 45699500 -1.12724 -59.4 13.7516 -59.9964 -4.56756 22.9537 11.5273 23.3289 0.403042 TIMING: 45699500 CPU: 40334.4, 0.00835572/step Wall: 40334.4, 0.00835572/step, 9.98161 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45699500 1872.1734 10294.2975 6779.1125 94.0200 -67637.7119 -606.5459 0.0000 0.0000 22116.0029 -27088.6515 312.5324 -49204.6544 -26912.5922 310.6063 210.0561 206.0958 312270.7211 -1.7874 -1.7639 LDB: ============= START OF LOAD BALANCING ============== 40336.7 LDB: ============== END OF LOAD BALANCING =============== 40336.7 LDB: =============== DONE WITH MIGRATION ================ 40336.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40337 LDB: Largest compute 2936 load 0.041088 is 13.9% of average load 0.296517 LDB: Average compute 0.010185 is 3.4% of average load 0.296517 LDB: TIME 40337 LOAD: AVG 0.296517 MAX 0.318653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40337 LOAD: AVG 0.296517 MAX 0.318653 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40337 LOAD: AVG 0.296517 MAX 0.312609 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40337 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40337 WRITING COORDINATES TO DCD FILE AT STEP 45700000 WRITING COORDINATES TO RESTART FILE AT STEP 45700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45700000 236.805 24.0557 -73.8082 24.0557 -130.726 110.787 -73.8082 110.787 732.349 GPRESSURE: 45700000 206.473 -19.8581 -138.314 -36.4907 63.3714 82.0128 -178.457 -10.3621 625.703 PRESSAVG: 45700000 22.1763 -60.751 -43.2678 -60.751 8.21698 -15.0683 -43.2678 -15.0683 25.0437 GPRESSAVG: 45700000 21.4653 -60.6201 -42.3518 -60.1283 8.88846 -13.234 -42.9366 -16.834 24.3146 TIMING: 45700000 CPU: 40338.7, 0.00849552/step Wall: 40338.7, 0.00849552/step, 10.1474 hours remaining, 3851.671875 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: 45700000 1878.3737 10316.8078 6888.2235 80.4667 -67740.9570 -401.6645 0.0000 0.0000 21837.2853 -27141.4644 308.5937 -48978.7497 -26966.0565 310.4639 279.4758 298.5158 311655.7000 18.4790 18.2228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45700000 PRESSURE: 45700500 -466.272 -186.296 -135.851 -186.296 -283.453 -291.208 -135.851 -291.208 79.9719 GPRESSURE: 45700500 -293.272 -73.778 -30.1412 -54.9388 -251.033 -246.566 -57.4917 -198.61 -81.2467 PRESSAVG: 45700500 8.60883 14.5432 -57.4243 14.5432 -35.6482 -9.86249 -57.4243 -9.86249 15.1445 GPRESSAVG: 45700500 8.61177 13.7195 -57.6306 14.8316 -35.5661 -9.0766 -58.208 -7.18776 14.978 TIMING: 45700500 CPU: 40342.9, 0.00846767/step Wall: 40342.9, 0.00846767/step, 10.113 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45700500 1940.5119 10438.4200 6814.8686 82.1545 -67864.9371 -624.1101 0.0000 0.0000 21878.2723 -27334.8199 309.1729 -49213.0922 -27161.1357 309.6119 -223.2510 -208.5174 310883.5890 -3.9650 -3.9921 PRESSURE: 45701000 -1100.87 -91.3112 -257.998 -91.3112 -321.958 -136.218 -257.998 -136.218 296.356 GPRESSURE: 45701000 -911.791 -171.806 -250.74 108.945 -500.324 -124.621 -370.607 -120.678 344.55 PRESSAVG: 45701000 13.2817 -65.2589 -31.9023 -65.2589 -12.974 2.05138 -31.9023 2.05138 -14.9263 GPRESSAVG: 45701000 12.9403 -63.3539 -32.0009 -66.185 -12.724 3.2549 -31.1645 1.13897 -13.3123 TIMING: 45701000 CPU: 40347.1, 0.00839731/step Wall: 40347.1, 0.00839731/step, 10.0278 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45701000 1870.9014 10310.0170 6813.9338 78.3300 -67395.7486 -795.1294 0.0000 0.0000 22009.8810 -27107.8147 311.0327 -49117.6957 -26945.1394 310.6545 -375.4903 -355.8550 312104.5876 -4.8729 -4.3653 LDB: ============= START OF LOAD BALANCING ============== 40350.2 LDB: ============== END OF LOAD BALANCING =============== 40350.2 LDB: =============== DONE WITH MIGRATION ================ 40350.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40350.5 LDB: Largest compute 134 load 0.039502 is 13.3% of average load 0.297017 LDB: Average compute 0.010207 is 3.4% of average load 0.297017 LDB: TIME 40350.5 LOAD: AVG 0.297017 MAX 0.318394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40350.5 LOAD: AVG 0.297017 MAX 0.318394 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40350.5 LOAD: AVG 0.297017 MAX 0.313073 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40350.5 LDB: =============== DONE WITH MIGRATION ================ 40350.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45701500 -581.188 -392.319 127.984 -392.319 144.255 -375.42 127.984 -375.42 -582.181 GPRESSURE: 45701500 -264.289 -454.924 102.074 -308.226 2.41585 -295.199 379.399 -321.105 -654.316 PRESSAVG: 45701500 -22.2858 -43.9172 -29.6396 -43.9172 25.2455 -10.4554 -29.6396 -10.4554 6.23679 GPRESSAVG: 45701500 -20.2573 -43.6194 -28.4298 -45.8296 24.2031 -10.0472 -28.0359 -12.5606 5.14934 TIMING: 45701500 CPU: 40351.3, 0.00836896/step Wall: 40351.3, 0.00836896/step, 9.99277 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45701500 1933.5487 10318.7674 6796.5147 85.4644 -67817.2269 -618.7404 0.0000 0.0000 22106.3356 -27195.3364 312.3958 -49301.6719 -27027.4569 310.2392 -339.7048 -305.3963 310195.1936 3.0655 3.0317 PRESSURE: 45702000 -116.878 91.6944 269.381 91.6944 411.848 -402.386 269.381 -402.386 8.86882 GPRESSURE: 45702000 -63.3431 -160.332 426.198 -100.541 474.437 -633.839 428.961 -302.691 -2.57314 PRESSAVG: 45702000 -11.2265 -58.2865 22.6679 -58.2865 20.259 -59.7788 22.6679 -59.7788 -4.83082 GPRESSAVG: 45702000 -11.7803 -58.5687 21.2726 -58.1226 21.7166 -56.6355 24.2728 -60.7878 -4.3789 TIMING: 45702000 CPU: 40355.5, 0.00836953/step Wall: 40355.5, 0.00836953/step, 9.99229 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45702000 1951.2397 10291.6973 6818.4618 81.4767 -67648.8901 -605.6240 0.0000 0.0000 22010.0077 -27101.6311 311.0345 -49111.6387 -26923.2492 311.1986 101.2795 136.1736 311714.8252 1.4006 1.8525 PRESSURE: 45702500 -240.166 -159.82 24.5659 -159.82 -316.226 -138.304 24.5659 -138.304 -243.657 GPRESSURE: 45702500 -136.346 -57.2971 -50.1667 -24.1414 -444.601 -105.299 -113.151 -260.618 -238.172 PRESSAVG: 45702500 58.9692 -38.5759 28.5558 -38.5759 -24.7009 4.5576 28.5558 4.5576 -0.0735694 GPRESSAVG: 45702500 59.4396 -35.9476 28.8712 -37.9445 -26.3462 3.23399 28.1953 5.31139 0.475581 TIMING: 45702500 CPU: 40359.7, 0.00837842/step Wall: 40359.7, 0.00837842/step, 10.0017 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45702500 1836.5028 10373.6030 6831.5930 84.6298 -67436.2080 -769.9392 0.0000 0.0000 22012.8107 -27067.0079 311.0741 -49079.8185 -26888.3473 311.4539 -266.6830 -273.0394 312477.7814 11.3982 11.1897 LDB: ============= START OF LOAD BALANCING ============== 40363.6 LDB: ============== END OF LOAD BALANCING =============== 40363.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40363.6 LDB: ============= START OF LOAD BALANCING ============== 40363.9 LDB: Largest compute 2936 load 0.040357 is 13.6% of average load 0.296508 LDB: Average compute 0.010170 is 3.4% of average load 0.296508 LDB: TIME 40363.9 LOAD: AVG 0.296508 MAX 0.323271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40363.9 LOAD: AVG 0.296508 MAX 0.323271 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40363.9 LOAD: AVG 0.296508 MAX 0.312485 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40363.9 LDB: =============== DONE WITH MIGRATION ================ 40363.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45703000 -233.432 78.2148 235.461 78.2148 -223.086 -491.807 235.461 -491.807 -25.3225 GPRESSURE: 45703000 -161.23 134.267 228.015 66.7341 -234.208 -380.39 190.414 -328.633 -55.7958 PRESSAVG: 45703000 -28.2018 36.2471 18.2204 36.2471 29.1949 -28.0751 18.2204 -28.0751 -9.15848 GPRESSAVG: 45703000 -27.8576 34.2668 18.5295 35.2677 30.0071 -26.4132 18.9289 -27.802 -9.75792 TIMING: 45703000 CPU: 40363.9, 0.00842136/step Wall: 40363.9, 0.00842136/step, 10.0518 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45703000 1829.4250 10351.2070 6793.0646 76.1163 -67885.8982 -551.9113 0.0000 0.0000 21810.7744 -27577.2222 308.2191 -49387.9965 -27394.6544 309.3469 -160.6136 -150.4113 311337.2066 -2.7218 -2.5361 PRESSURE: 45703500 -33.6951 54.5938 223.568 54.5938 630.684 -180.139 223.568 -180.139 152.367 GPRESSURE: 45703500 188.835 180.589 120.108 147.15 538.45 -148.064 -23.9235 -224.511 73.8399 PRESSAVG: 45703500 -0.635363 -34.8538 27.0926 -34.8538 26.1183 -8.67651 27.0926 -8.67651 -13.8522 GPRESSAVG: 45703500 -3.0396 -34.2995 29.3815 -35.4162 24.6559 -8.21938 24.4311 -11.5481 -12.9195 TIMING: 45703500 CPU: 40368.1, 0.0084049/step Wall: 40368.1, 0.0084049/step, 10.031 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45703500 1880.6698 10360.3446 6790.2579 85.3314 -67936.0413 -432.5906 0.0000 0.0000 21877.0825 -27374.9457 309.1561 -49252.0282 -27196.4125 309.8492 249.7852 267.0416 310921.3070 3.8769 2.8989 PRESSURE: 45704000 203.553 64.2117 -173.742 64.2117 -446.633 69.9775 -173.742 69.9775 341.986 GPRESSURE: 45704000 268.676 3.79061 -114.763 -89.2161 -374.089 110.754 -172.754 -7.82879 259.377 PRESSAVG: 45704000 -4.56702 -30.3939 12.6923 -30.3939 -35.485 13.1107 12.6923 13.1107 17.228 GPRESSAVG: 45704000 -4.05399 -30.3535 12.3052 -31.7007 -34.6033 12.1183 14.3409 13.314 18.1648 TIMING: 45704000 CPU: 40372.3, 0.00838446/step Wall: 40372.3, 0.00838446/step, 10.0055 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45704000 1847.6155 10356.1326 6805.5986 78.7099 -67766.4201 -511.1600 0.0000 0.0000 21909.0624 -27280.4611 309.6080 -49189.5235 -27097.2772 310.0524 32.9688 51.3214 311291.1700 -7.6080 -6.8308 LDB: ============= START OF LOAD BALANCING ============== 40377 LDB: ============== END OF LOAD BALANCING =============== 40377 LDB: =============== DONE WITH MIGRATION ================ 40377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40377.3 LDB: Largest compute 2936 load 0.044067 is 14.8% of average load 0.297473 LDB: Average compute 0.010243 is 3.4% of average load 0.297473 LDB: TIME 40377.3 LOAD: AVG 0.297473 MAX 0.322773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40377.4 LOAD: AVG 0.297473 MAX 0.322773 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40377.4 LOAD: AVG 0.297473 MAX 0.313311 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40377.4 LDB: =============== DONE WITH MIGRATION ================ 40377.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45704500 -289.797 239.994 425.493 239.994 -253.672 -71.3568 425.493 -71.3568 -65.1523 GPRESSURE: 45704500 -340.572 250.746 395.926 110.796 -138.57 25.5773 82.9206 -89.4879 -43.2717 PRESSAVG: 45704500 -65.4628 -34.3897 35.3755 -34.3897 13.3968 -7.87151 35.3755 -7.87151 -30.8243 GPRESSAVG: 45704500 -66.5797 -35.1646 35.7015 -32.7777 14.4882 -6.1986 34.5992 -8.15891 -28.4736 TIMING: 45704500 CPU: 40376.5, 0.00838825/step Wall: 40376.5, 0.00838825/step, 10.0088 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45704500 1902.7592 10276.5452 6784.0400 79.5999 -67658.6781 -617.0625 0.0000 0.0000 21804.5605 -27428.2358 308.1313 -49232.7963 -27250.3154 310.3982 -202.8740 -174.1378 310052.1220 -27.6301 -26.8550 PRESSURE: 45705000 -386.081 -199.611 -420.781 -199.611 -42.3691 323.702 -420.781 323.702 -309.206 GPRESSURE: 45705000 -486.73 -202.05 -442.642 -156.403 -39.2242 329.073 -197.445 441.734 -217.646 PRESSAVG: 45705000 -6.58181 -15.813 5.55896 -15.813 -15.6284 29.9885 5.55896 29.9885 -14.3158 GPRESSAVG: 45705000 -6.43633 -16.2844 6.34119 -13.9364 -16.5008 28.4144 7.24482 29.5023 -14.747 TIMING: 45705000 CPU: 40380.7, 0.00847681/step Wall: 40380.7, 0.0084768/step, 10.1133 hours remaining, 3851.671875 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: 45705000 1873.6975 10332.3801 6822.8086 80.5530 -67802.3846 -549.4327 0.0000 0.0000 21876.2950 -27366.0829 309.1450 -49242.3780 -27202.0320 309.3280 -245.8853 -247.8665 311243.6676 -12.1754 -12.5614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45705000 WRITING COORDINATES TO DCD FILE AT STEP 45705000 WRITING COORDINATES TO RESTART FILE AT STEP 45705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45705500 686.988 33.8424 -497.836 33.8424 99.8459 505.385 -497.836 505.385 486.311 GPRESSURE: 45705500 667.937 13.9198 -274.449 -236.253 142.382 526.735 -481.664 351.235 473.126 PRESSAVG: 45705500 18.336 43.6912 -62.1141 43.6912 -53.4716 44.4036 -62.1141 44.4036 21.3805 GPRESSAVG: 45705500 17.4907 44.935 -62.8025 41.9232 -53.2815 44.4478 -63.5271 43.9989 20.8133 TIMING: 45705500 CPU: 40384.9, 0.00844302/step Wall: 40384.9, 0.00844302/step, 10.0718 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45705500 1889.8973 10448.9660 6773.8757 86.2514 -67988.2472 -458.7429 0.0000 0.0000 21757.9135 -27490.0862 307.4721 -49247.9997 -27324.6881 308.9404 424.3816 427.8151 312598.6745 -4.5851 -4.9925 LDB: ============= START OF LOAD BALANCING ============== 40390.5 LDB: ============== END OF LOAD BALANCING =============== 40390.5 LDB: =============== DONE WITH MIGRATION ================ 40390.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40390.9 LDB: Largest compute 2936 load 0.042519 is 14.3% of average load 0.297210 LDB: Average compute 0.010201 is 3.4% of average load 0.297210 LDB: TIME 40390.9 LOAD: AVG 0.29721 MAX 0.323667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40390.9 LOAD: AVG 0.29721 MAX 0.323667 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40390.9 LOAD: AVG 0.29721 MAX 0.313319 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40390.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40390.9 PRESSURE: 45706000 -392.598 161.842 -47.5707 161.842 -18.2629 49.4535 -47.5707 49.4535 -33.8196 GPRESSURE: 45706000 -297.647 265.072 -2.19377 49.9089 -53.5288 0.862572 49.2154 26.068 -28.9072 PRESSAVG: 45706000 -17.1565 0.70086 1.51532 0.70086 -1.89709 1.10317 1.51532 1.10317 -11.2378 GPRESSAVG: 45706000 -14.3346 2.51913 3.40629 1.74693 -2.95742 -0.269532 -0.856894 2.32313 -11.335 TIMING: 45706000 CPU: 40389.1, 0.00846275/step Wall: 40389.1, 0.00846275/step, 10.0942 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45706000 1871.5620 10418.8747 6816.4003 104.0535 -67910.1538 -562.5845 0.0000 0.0000 21852.4874 -27409.3604 308.8085 -49261.8479 -27243.6568 309.3300 -148.2267 -126.6943 309900.7214 -10.0971 -9.5424 PRESSURE: 45706500 -306.63 162.804 -95.2863 162.804 329.365 73.2101 -95.2863 73.2101 285.176 GPRESSURE: 45706500 -98.7278 -4.82899 -56.736 -18.0974 331.787 51.5513 -16.9722 -97.6945 204.992 PRESSAVG: 45706500 -10.8732 -9.52415 -7.4613 -9.52415 -0.473655 -11.1329 -7.4613 -11.1329 7.56452 GPRESSAVG: 45706500 -11.973 -9.51462 -8.06446 -9.96492 -0.533196 -9.971 -8.8737 -10.3919 8.22717 TIMING: 45706500 CPU: 40393.3, 0.00835366/step Wall: 40393.3, 0.00835366/step, 9.96289 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45706500 1930.7294 10428.5044 6840.5285 83.8066 -67654.7052 -720.7261 0.0000 0.0000 21888.7460 -27203.1163 309.3209 -49091.8623 -27031.9023 309.8689 102.6369 146.0172 310749.8603 -1.2608 -1.4263 PRESSURE: 45707000 -522.883 91.2123 143.825 91.2123 -105.457 -77.3827 143.825 -77.3827 -400.501 GPRESSURE: 45707000 -408.748 166.343 55.3255 -128.019 -72.8353 81.3711 -73.3688 -173.461 -455.457 PRESSAVG: 45707000 -77.5861 -29.1467 -52.1994 -29.1467 20.5156 20.9169 -52.1994 20.9169 1.20406 GPRESSAVG: 45707000 -75.7583 -29.4779 -51.5244 -29.5261 20.4782 19.0292 -55.0332 21.1643 -0.139012 TIMING: 45707000 CPU: 40397.5, 0.00841194/step Wall: 40397.5, 0.00841194/step, 10.0312 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45707000 1899.9560 10324.9477 6814.1343 87.6940 -67560.1498 -660.4073 0.0000 0.0000 21886.9658 -27206.8594 309.2958 -49093.8251 -27035.5984 310.9333 -342.9468 -312.3467 311815.1776 -18.6222 -18.4730 PRESSURE: 45707500 -413.702 -49.7036 239.885 -49.7036 46.2675 331.307 239.885 331.307 -183.854 GPRESSURE: 45707500 -341.21 53.5415 190.261 -136.299 87.7536 242.327 274.755 15.2919 -223.604 PRESSAVG: 45707500 -43.8162 -20.1944 -41.2007 -20.1944 34.1452 45.9428 -41.2007 45.9428 3.68376 GPRESSAVG: 45707500 -44.2747 -20.1709 -42.2066 -18.9068 34.2019 46.2473 -41.0202 45.9907 3.88905 TIMING: 45707500 CPU: 40401.7, 0.00837367/step Wall: 40401.7, 0.00837367/step, 9.98444 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45707500 1915.5530 10423.1018 6818.3931 82.8510 -67952.1375 -614.2598 0.0000 0.0000 22112.6321 -27213.8663 312.4848 -49326.4983 -27040.3392 310.6932 -183.7628 -159.0200 310939.9823 -1.9958 -2.0613 LDB: ============= START OF LOAD BALANCING ============== 40404 LDB: ============== END OF LOAD BALANCING =============== 40404 LDB: =============== DONE WITH MIGRATION ================ 40404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40404.3 LDB: Largest compute 2936 load 0.041262 is 13.9% of average load 0.297512 LDB: Average compute 0.010221 is 3.4% of average load 0.297512 LDB: TIME 40404.3 LOAD: AVG 0.297512 MAX 0.322715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40404.3 LOAD: AVG 0.297512 MAX 0.322715 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40404.3 LOAD: AVG 0.297512 MAX 0.313557 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40404.3 LDB: =============== DONE WITH MIGRATION ================ 40404.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45708000 112.272 295.702 -195.483 295.702 366.727 107.817 -195.483 107.817 292.009 GPRESSURE: 45708000 43.5251 248.191 -109.62 234.788 432.484 232.972 -307.868 150.211 349.043 PRESSAVG: 45708000 -52.2554 8.01768 -41.7497 8.01768 99.4397 -47.0548 -41.7497 -47.0548 -10.6163 GPRESSAVG: 45708000 -51.6958 8.36745 -40.7489 9.28005 98.4066 -44.5053 -42.2127 -47.0184 -12.183 TIMING: 45708000 CPU: 40405.9, 0.00838294/step Wall: 40405.9, 0.00838294/step, 9.99433 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45708000 1887.6571 10329.9932 6890.9220 79.0736 -67530.4185 -747.3682 0.0000 0.0000 21969.1384 -27121.0024 310.4570 -49090.1408 -26958.6095 310.6764 257.0029 275.0173 311473.8439 12.1893 11.5093 PRESSURE: 45708500 248.251 -239.171 -84.4284 -239.171 -255.938 -72.9152 -84.4284 -72.9152 -591.465 GPRESSURE: 45708500 75.4639 -323.612 -113.631 -178.287 -48.5035 -149.561 -65.5293 -83.5195 -525.333 PRESSAVG: 45708500 -38.6163 75.5045 -22.2394 75.5045 94.248 6.04586 -22.2394 6.04586 -13.436 GPRESSAVG: 45708500 -38.4747 75.6718 -22.5806 74.6161 93.4501 4.47206 -25.1168 7.26517 -11.6313 TIMING: 45708500 CPU: 40410.1, 0.00834234/step Wall: 40410.1, 0.00834234/step, 9.94477 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45708500 1880.8867 10399.5825 6827.5503 89.9519 -67548.4673 -819.4479 0.0000 0.0000 22005.3854 -27164.5584 310.9692 -49169.9438 -27000.7230 311.1756 -199.7174 -166.1243 311741.8921 14.0653 14.4480 PRESSURE: 45709000 396.282 -375.627 -122.024 -375.627 425.773 80.3108 -122.024 80.3108 -223.747 GPRESSURE: 45709000 393.374 -473.678 -146.017 -255.45 379.304 80.4353 -109.708 211.469 -118.411 PRESSAVG: 45709000 6.82733 -12.7962 -83.2142 -12.7962 22.5615 -2.52348 -83.2142 -2.52348 -19.9041 GPRESSAVG: 45709000 7.6458 -11.918 -84.827 -12.8617 23.1504 -1.03835 -81.0155 -3.02129 -19.6956 TIMING: 45709000 CPU: 40414.3, 0.00835898/step Wall: 40414.3, 0.00835899/step, 9.96345 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45709000 1902.8464 10436.8724 6803.3559 87.4731 -67886.3963 -484.3648 0.0000 0.0000 22071.4124 -27068.8009 311.9023 -49140.2133 -26899.0099 311.6506 199.4358 218.0889 311194.4535 3.1616 3.7002 LDB: ============= START OF LOAD BALANCING ============== 40417.3 LDB: ============== END OF LOAD BALANCING =============== 40417.3 LDB: =============== DONE WITH MIGRATION ================ 40417.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40417.7 LDB: Largest compute 2936 load 0.041286 is 13.9% of average load 0.297467 LDB: Average compute 0.010202 is 3.4% of average load 0.297467 LDB: TIME 40417.7 LOAD: AVG 0.297467 MAX 0.321051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40417.7 LOAD: AVG 0.297467 MAX 0.321051 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40417.7 LOAD: AVG 0.297467 MAX 0.313606 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40417.7 LDB: =============== DONE WITH MIGRATION ================ 40417.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45709500 405.541 48.0933 -254.924 48.0933 429.478 106.461 -254.924 106.461 333.285 GPRESSURE: 45709500 257.435 45.364 -213.383 -53.2101 546.295 139.399 -215.598 23.9524 400.99 PRESSAVG: 45709500 54.2515 -11.2388 -39.9443 -11.2388 -2.74438 -19.2602 -39.9443 -19.2602 -6.70573 GPRESSAVG: 45709500 51.3773 -12.5206 -38.7798 -12.9883 -1.3372 -17.7723 -40.9938 -23.431 -6.236 TIMING: 45709500 CPU: 40418.5, 0.00843707/step Wall: 40418.5, 0.00843707/step, 10.0553 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45709500 1868.6015 10344.3567 6867.5955 77.3063 -67550.0121 -739.7372 0.0000 0.0000 21942.1665 -27189.7229 310.0758 -49131.8894 -27015.4685 310.5946 389.4348 401.5733 310596.5446 14.9338 14.6014 WRITING COORDINATES TO DCD FILE AT STEP 45710000 WRITING COORDINATES TO RESTART FILE AT STEP 45710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45710000 -32.7952 -403.81 147.119 -403.81 10.0036 49.4409 147.119 49.4409 673.432 GPRESSURE: 45710000 7.24203 -306.993 -1.31044 -183.641 14.0285 113.697 253.236 150.221 734.728 PRESSAVG: 45710000 -6.80953 -64.3591 -41.106 -64.3591 -55.3177 60.2842 -41.106 60.2842 -6.87804 GPRESSAVG: 45710000 -4.76011 -64.9048 -41.9886 -62.3202 -55.5794 61.4033 -41.2227 59.714 -5.81558 TIMING: 45710000 CPU: 40422.7, 0.008449/step Wall: 40422.7, 0.008449/step, 10.0684 hours remaining, 3851.671875 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: 45710000 1941.5779 10372.4912 6852.0061 78.4880 -67742.3496 -512.2400 0.0000 0.0000 21877.1272 -27132.8992 309.1567 -49010.0264 -26963.5414 311.5185 216.8802 251.9996 312295.4805 -23.0018 -22.0517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45710000 PRESSURE: 45710500 -294.779 223.87 -64.1044 223.87 41.2526 77.6413 -64.1044 77.6413 -87.6296 GPRESSURE: 45710500 -326.083 347.461 -46.988 304.672 183.187 162.639 -193.938 286.804 -117.268 PRESSAVG: 45710500 -12.3248 -31.9057 -28.5403 -31.9057 5.43085 2.37697 -28.5403 2.37697 14.2663 GPRESSAVG: 45710500 -13.4824 -31.7971 -26.1862 -32.7804 6.34352 0.799375 -27.1663 2.84832 13.8586 TIMING: 45710500 CPU: 40426.9, 0.00835721/step Wall: 40426.9, 0.00835721/step, 9.95785 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45710500 1891.3535 10364.3119 6860.8037 85.3376 -67803.8978 -560.8564 0.0000 0.0000 21987.7789 -27175.1686 310.7204 -49162.9475 -27007.9649 311.0262 -113.7185 -86.7213 311910.4454 2.4574 2.2399 LDB: ============= START OF LOAD BALANCING ============== 40430.8 LDB: ============== END OF LOAD BALANCING =============== 40430.8 LDB: =============== DONE WITH MIGRATION ================ 40430.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40431.1 LDB: Largest compute 2936 load 0.039485 is 13.3% of average load 0.296832 LDB: Average compute 0.010205 is 3.4% of average load 0.296832 LDB: TIME 40431.1 LOAD: AVG 0.296832 MAX 0.320942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40431.1 LOAD: AVG 0.296832 MAX 0.320942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40431.1 LOAD: AVG 0.296832 MAX 0.313069 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40431.1 LDB: =============== DONE WITH MIGRATION ================ 40431.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45711000 -397.937 86.3842 316.459 86.3842 591.325 216.953 316.459 216.953 459.235 GPRESSURE: 45711000 -229.302 232.937 211.207 108.923 426.001 184.125 313.397 288.658 501.437 PRESSAVG: 45711000 23.1965 -70.9917 9.17151 -70.9917 -55.9351 5.48689 9.17151 5.48689 -9.32789 GPRESSAVG: 45711000 21.2507 -70.8557 10.5727 -70.6261 -54.0118 3.99104 5.69337 6.78758 -9.88338 TIMING: 45711000 CPU: 40431.1, 0.00836576/step Wall: 40431.1, 0.00836576/step, 9.96687 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45711000 1823.3688 10478.0436 6871.6924 89.5607 -67532.0226 -603.5866 0.0000 0.0000 21935.9675 -26936.9762 309.9882 -48872.9437 -26772.6830 310.4808 217.5412 232.7121 312009.4731 -14.0222 -14.2148 PRESSURE: 45711500 18.9767 30.1179 -560.992 30.1179 227.153 268.231 -560.992 268.231 -244.52 GPRESSURE: 45711500 192.965 60.5583 -636.024 -17.0094 147.461 292.65 -442.392 9.94115 -250.785 PRESSAVG: 45711500 -34.9729 -16.3896 61.2035 -16.3896 80.4788 -0.414544 61.2035 -0.414544 11.5028 GPRESSAVG: 45711500 -32.7941 -16.8634 58.7037 -16.2598 80.0312 0.48202 61.8535 -1.51688 10.5484 TIMING: 45711500 CPU: 40435.2, 0.00831897/step Wall: 40435.2, 0.00831897/step, 9.90998 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45711500 1806.8579 10460.3729 6845.3615 74.5681 -67584.6037 -685.0220 0.0000 0.0000 22046.6632 -27035.8020 311.5525 -49082.4652 -26867.5049 311.2711 0.5368 29.8799 311122.8572 19.0029 19.2618 PRESSURE: 45712000 -574.394 -140.562 -224.8 -140.562 -235.912 128.634 -224.8 128.634 -877.802 GPRESSURE: 45712000 -544.903 -234.986 -54.9242 -1.54847 -216.581 127.908 -212.807 148.492 -807.304 PRESSAVG: 45712000 -15.6887 -41.0143 -56.0323 -41.0143 33.7469 42.8419 -56.0323 42.8419 -11.228 GPRESSAVG: 45712000 -15.2295 -40.6697 -56.1516 -41.9329 32.8648 41.9224 -57.3983 40.0828 -12.1084 TIMING: 45712000 CPU: 40439.4, 0.00838301/step Wall: 40439.4, 0.00838301/step, 9.98509 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45712000 1917.1391 10363.9387 6801.4301 84.7631 -67476.4906 -870.8016 0.0000 0.0000 22022.0623 -27157.9589 311.2049 -49180.0212 -26986.7596 311.5577 -562.7029 -522.9292 312072.1338 2.2767 1.8423 LDB: ============= START OF LOAD BALANCING ============== 40444.2 LDB: ============== END OF LOAD BALANCING =============== 40444.2 LDB: =============== DONE WITH MIGRATION ================ 40444.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40444.5 LDB: Largest compute 2936 load 0.042465 is 14.3% of average load 0.296372 LDB: Average compute 0.010179 is 3.4% of average load 0.296372 LDB: TIME 40444.5 LOAD: AVG 0.296372 MAX 0.321201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40444.5 LOAD: AVG 0.296372 MAX 0.321201 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40444.5 LOAD: AVG 0.296372 MAX 0.312483 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40444.5 LDB: =============== DONE WITH MIGRATION ================ 40444.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45712500 41.519 -187.619 -44.8668 -187.619 88.2389 23.5571 -44.8668 23.5571 254.429 GPRESSURE: 45712500 151.284 -31.0301 -143.968 -67.5887 20.453 111.706 234.14 -5.78983 237.047 PRESSAVG: 45712500 -8.63988 -34.3217 19.0977 -34.3217 -3.17659 41.7868 19.0977 41.7868 1.85796 GPRESSAVG: 45712500 -10.3318 -34.5451 20.8436 -34.7994 -1.72814 42.3504 19.2887 41.7665 2.70915 TIMING: 45712500 CPU: 40443.6, 0.00842032/step Wall: 40443.6, 0.00842032/step, 10.0284 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45712500 1865.5070 10413.2424 6821.5717 77.0412 -67658.6925 -606.0655 0.0000 0.0000 21896.1913 -27191.2043 309.4261 -49087.3956 -27027.0861 310.3032 128.0624 136.2614 311601.7350 -3.3195 -3.1169 PRESSURE: 45713000 -110.495 -125.793 -107.938 -125.793 -101.814 -172.704 -107.938 -172.704 -445.051 GPRESSURE: 45713000 -48.4516 -72.2243 -153.595 -157.662 -122.358 -175.783 -373.421 -87.3931 -446.873 PRESSAVG: 45713000 -3.53509 -71.8574 31.2481 -71.8574 39.5681 -32.0127 31.2481 -32.0127 -6.30487 GPRESSAVG: 45713000 -2.66661 -71.3173 29.1747 -71.211 39.6001 -31.1603 30.8566 -33.0604 -7.96179 TIMING: 45713000 CPU: 40447.8, 0.00841903/step Wall: 40447.8, 0.00841903/step, 10.0257 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45713000 1908.7288 10254.6081 6819.0126 74.0288 -67722.6352 -581.3272 0.0000 0.0000 21833.1336 -27414.4507 308.5350 -49247.5842 -27238.1772 310.4854 -219.1198 -205.8940 312348.0969 9.9094 9.6572 PRESSURE: 45713500 221.992 -43.8734 -91.8144 -43.8734 -953.886 -185.998 -91.8144 -185.998 -420.319 GPRESSURE: 45713500 213.232 85.8464 -6.28103 -116.484 -848.182 -128.045 -99.8214 -220.634 -401.634 PRESSAVG: 45713500 -8.29978 -67.7897 13.9209 -67.7897 18.6048 -32.3862 13.9209 -32.3862 -3.55869 GPRESSAVG: 45713500 -7.34449 -68.117 13.7667 -69.3908 16.949 -32.1279 13.1749 -31.4301 -4.3079 TIMING: 45713500 CPU: 40452, 0.0083462/step Wall: 40452, 0.0083462/step, 9.93777 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45713500 1889.1775 10398.6140 6801.9975 81.4185 -67727.8073 -777.1789 0.0000 0.0000 21738.9094 -27594.8693 307.2035 -49333.7787 -27438.6012 308.8626 -384.0711 -345.5283 312378.9091 2.2488 1.7655 LDB: ============= START OF LOAD BALANCING ============== 40457.6 LDB: ============== END OF LOAD BALANCING =============== 40457.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40457.6 LDB: ============= START OF LOAD BALANCING ============== 40457.9 LDB: Largest compute 2936 load 0.038468 is 13.0% of average load 0.296396 LDB: Average compute 0.010189 is 3.4% of average load 0.296396 LDB: TIME 40457.9 LOAD: AVG 0.296396 MAX 0.317954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40457.9 LOAD: AVG 0.296396 MAX 0.317954 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40457.9 LOAD: AVG 0.296396 MAX 0.312433 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40457.9 LDB: =============== DONE WITH MIGRATION ================ 40457.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45714000 62.2217 -164.423 -141.331 -164.423 269.564 126.74 -141.331 126.74 273.988 GPRESSURE: 45714000 172.11 59.17 -222.852 -17.2328 98.0595 -10.6278 -21.6577 233.483 347.327 PRESSAVG: 45714000 1.82037 20.9586 13.3239 20.9586 -15.8369 -47.0302 13.3239 -47.0302 3.04568 GPRESSAVG: 45714000 2.41488 21.6954 13.7783 21.932 -16.8495 -45.9436 13.2232 -48.047 3.56327 TIMING: 45714000 CPU: 40456.2, 0.00835753/step Wall: 40456.2, 0.00835753/step, 9.9501 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45714000 1846.3694 10416.6107 6840.9021 69.0327 -67706.8390 -730.3328 0.0000 0.0000 21963.8825 -27300.3744 310.3827 -49264.2569 -27125.8676 308.7082 201.9248 205.8319 311342.0168 -3.6570 -3.6238 PRESSURE: 45714500 -240.548 146.083 356.861 146.083 15.7384 -57.6354 356.861 -57.6354 16.0297 GPRESSURE: 45714500 -52.4303 85.0402 462.817 307.383 57.4812 7.48843 231.813 72.7569 -191.286 PRESSAVG: 45714500 -8.23853 17.031 -6.32335 17.031 -35.7124 -8.95805 -6.32335 -8.95805 -19.4195 GPRESSAVG: 45714500 -5.76824 14.1655 -6.22966 17.7182 -33.9217 -5.30447 -7.22988 -7.64345 -19.9351 TIMING: 45714500 CPU: 40460.4, 0.00843276/step Wall: 40460.4, 0.00843276/step, 10.0385 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45714500 1925.5532 10472.4079 6859.5971 79.9327 -67960.7700 -519.0782 0.0000 0.0000 21894.1484 -27248.2089 309.3973 -49142.3573 -27079.1736 310.1666 -69.5933 -62.0785 311439.5716 -21.1235 -19.8750 PRESSURE: 45715000 -268.968 -297.373 242.909 -297.373 147.622 103.938 242.909 103.938 -83.3466 GPRESSURE: 45715000 -256.339 -287.622 306.006 -279.025 171.591 7.07738 350.347 215.673 -53.8208 PRESSAVG: 45715000 -49.2738 -57.3349 18.8326 -57.3349 2.78597 36.9081 18.8326 36.9081 -43.1371 GPRESSAVG: 45715000 -49.8042 -58.2313 18.9424 -56.4545 0.761483 37.6655 19.9285 37.7586 -44.1566 TIMING: 45715000 CPU: 40464.6, 0.00847398/step Wall: 40464.6, 0.00847398/step, 10.0864 hours remaining, 3851.671875 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: 45715000 1862.7649 10473.8459 6832.3029 80.7423 -67727.4676 -559.7948 0.0000 0.0000 21806.1676 -27231.4389 308.1540 -49037.6065 -27062.6594 311.2329 -68.2307 -46.1896 311293.6107 -29.8750 -31.0665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45715000 WRITING COORDINATES TO DCD FILE AT STEP 45715000 WRITING COORDINATES TO RESTART FILE AT STEP 45715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45715500 -106.472 532.271 -38.1676 532.271 -13.6664 -442.35 -38.1676 -442.35 300.855 GPRESSURE: 45715500 41.0762 515.397 93.6428 311.891 -31.0852 -490.374 -152.842 -348.194 234.241 PRESSAVG: 45715500 -28.4759 -22.4186 15.5082 -22.4186 27.6361 39.6832 15.5082 39.6832 22.7225 GPRESSAVG: 45715500 -29.6578 -19.6309 15.8093 -24.5526 29.0286 38.5422 13.3951 40.6842 20.9233 TIMING: 45715500 CPU: 40468.9, 0.00843744/step Wall: 40468.9, 0.00843744/step, 10.0417 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45715500 1817.9390 10260.8278 6858.4218 78.8255 -67658.7081 -678.6606 0.0000 0.0000 21968.0884 -27353.2662 310.4422 -49321.3546 -27182.0284 309.7030 60.2387 81.4107 311549.6883 7.2942 6.7647 LDB: ============= START OF LOAD BALANCING ============== 40471.1 LDB: ============== END OF LOAD BALANCING =============== 40471.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40471.1 LDB: ============= START OF LOAD BALANCING ============== 40471.4 LDB: Largest compute 134 load 0.039072 is 13.1% of average load 0.297953 LDB: Average compute 0.010223 is 3.4% of average load 0.297953 LDB: TIME 40471.4 LOAD: AVG 0.297953 MAX 0.329382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40471.4 LOAD: AVG 0.297953 MAX 0.329382 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40471.5 LOAD: AVG 0.297953 MAX 0.31427 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40471.5 LDB: =============== DONE WITH MIGRATION ================ 40471.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45716000 -355.214 -53.4907 -242.523 -53.4907 0.717617 -172.126 -242.523 -172.126 -192.495 GPRESSURE: 45716000 -455.656 14.3664 -94.7111 -183.736 192.339 -170.874 -131.355 21.483 -242.883 PRESSAVG: 45716000 24.0851 15.8665 9.6799 15.8665 -5.34812 -25.8204 9.6799 -25.8204 -30.1564 GPRESSAVG: 45716000 22.9563 16.3328 6.53942 17.5346 -5.60566 -24.5026 11.5957 -25.5186 -29.3319 TIMING: 45716000 CPU: 40473.1, 0.00848757/step Wall: 40473.1, 0.00848757/step, 10.1002 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45716000 1851.3567 10436.5734 6808.1044 81.5212 -67586.8797 -734.8711 0.0000 0.0000 22015.8596 -27128.3354 311.1172 -49144.1950 -26965.9116 310.2339 -182.3304 -168.7337 314011.9421 -3.8065 -3.9938 PRESSURE: 45716500 -522.317 74.0504 -407.98 74.0504 -916.343 -34.5143 -407.98 -34.5143 -15.7046 GPRESSURE: 45716500 -546.023 172.506 -289.98 -131.758 -854.94 -54.0169 -518.442 -73.6084 -9.48924 PRESSAVG: 45716500 17.2328 57.7924 8.35189 57.7924 30.4158 16.7744 8.35189 16.7744 -23.7913 GPRESSAVG: 45716500 18.0408 59.8066 9.51357 54.8805 30.2964 17.2451 5.58331 16.0785 -23.1612 TIMING: 45716500 CPU: 40477.3, 0.00848559/step Wall: 40477.3, 0.00848559/step, 10.0967 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45716500 1853.7112 10394.0423 6880.5218 74.5204 -67846.5826 -558.7037 0.0000 0.0000 21925.5142 -27276.9763 309.8405 -49202.4905 -27106.4325 310.1976 -484.7882 -470.1508 312807.9866 7.9524 8.3920 PRESSURE: 45717000 -380.777 162.12 69.2005 162.12 -202.9 333.947 69.2005 333.947 -89.9347 GPRESSURE: 45717000 -356.273 213.222 10.2109 217.391 -111.091 212.464 132.649 159.774 -171.794 PRESSAVG: 45717000 3.04807 59.955 45.1285 59.955 -41.8815 -15.4819 45.1285 -15.4819 -32.0586 GPRESSAVG: 45717000 2.52082 60.2059 45.6068 60.4699 -39.5289 -14.4922 44.977 -15.2214 -32.9966 TIMING: 45717000 CPU: 40481.6, 0.00841375/step Wall: 40481.6, 0.00841375/step, 10.01 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45717000 1893.5272 10314.4297 6818.8010 68.2846 -67603.6706 -653.4460 0.0000 0.0000 21923.2100 -27238.8640 309.8080 -49162.0740 -27062.2093 310.5496 -224.5374 -213.0526 313426.3088 -23.6307 -23.3349 LDB: ============= START OF LOAD BALANCING ============== 40484.6 LDB: ============== END OF LOAD BALANCING =============== 40484.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40484.6 LDB: ============= START OF LOAD BALANCING ============== 40485 LDB: Largest compute 2936 load 0.037925 is 12.8% of average load 0.296662 LDB: Average compute 0.010170 is 3.4% of average load 0.296662 LDB: TIME 40485 LOAD: AVG 0.296662 MAX 0.321403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40485 LOAD: AVG 0.296662 MAX 0.321403 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40485 LOAD: AVG 0.296662 MAX 0.312656 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40485 LDB: =============== DONE WITH MIGRATION ================ 40485 Info: useSync: 1 useProxySync: 0 PRESSURE: 45717500 -188.612 90.903 186.886 90.903 94.4477 453.946 186.886 453.946 309.512 GPRESSURE: 45717500 21.9517 133.336 305.036 209.028 -25.8527 370.589 113.621 217.245 257.043 PRESSAVG: 45717500 -46.9363 1.68412 33.428 1.68412 -5.37717 19.8568 33.428 19.8568 -5.46341 GPRESSAVG: 45717500 -47.355 0.109955 34.26 1.04617 -4.80932 21.2401 31.7262 19.682 -5.58185 TIMING: 45717500 CPU: 40485.8, 0.00842197/step Wall: 40485.8, 0.00842197/step, 10.0186 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45717500 1848.5479 10351.2058 6852.8522 81.2413 -67840.6302 -417.8325 0.0000 0.0000 21875.2030 -27249.4126 309.1295 -49124.6156 -27075.7566 310.6459 71.7826 84.3805 312225.7138 -19.2589 -19.2487 PRESSURE: 45718000 190.491 416.16 370.746 416.16 -527.7 247.27 370.746 247.27 -146.973 GPRESSURE: 45718000 211.471 397.505 281.73 254.23 -413.498 166.489 407.833 196.116 -165.806 PRESSAVG: 45718000 43.3287 30.6766 -46.1752 30.6766 -4.43496 22.9907 -46.1752 22.9907 0.406675 GPRESSAVG: 45718000 44.2706 30.5067 -45.4825 30.4286 -5.08483 22.9251 -45.7813 21.7505 -1.70698 TIMING: 45718000 CPU: 40490, 0.00843635/step Wall: 40490, 0.00843635/step, 10.0346 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45718000 1867.8681 10368.2865 6836.8138 79.3914 -67771.7100 -661.1728 0.0000 0.0000 21964.7539 -27315.7692 310.3950 -49280.5231 -27143.7932 310.5445 -161.3940 -122.6110 312030.9082 13.1001 12.4929 PRESSURE: 45718500 335.624 198.928 -338.557 198.928 -372.632 262.401 -338.557 262.401 -268.25 GPRESSURE: 45718500 283.515 97.6793 -189.6 94.9517 -239.959 324.352 -220.51 236.189 -299.194 PRESSAVG: 45718500 115.089 -18.5399 -24.2367 -18.5399 -14.0577 -2.97122 -24.2367 -2.97122 -25.7874 GPRESSAVG: 45718500 113.715 -16.6617 -22.3635 -19.4763 -13.9186 -1.46078 -25.9739 -1.40806 -23.392 TIMING: 45718500 CPU: 40494.2, 0.0084218/step Wall: 40494.2, 0.0084218/step, 10.0161 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45718500 1863.2686 10485.5858 6834.8070 81.6599 -67519.4178 -674.2865 0.0000 0.0000 21976.8108 -26951.5722 310.5654 -48928.3830 -26776.5045 310.6314 -101.7527 -85.2125 312824.7686 25.0812 25.4680 LDB: ============= START OF LOAD BALANCING ============== 40498.1 LDB: ============== END OF LOAD BALANCING =============== 40498.1 LDB: =============== DONE WITH MIGRATION ================ 40498.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40498.4 LDB: Largest compute 952 load 0.040678 is 13.7% of average load 0.297327 LDB: Average compute 0.010205 is 3.4% of average load 0.297327 LDB: TIME 40498.4 LOAD: AVG 0.297327 MAX 0.328442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40498.4 LOAD: AVG 0.297327 MAX 0.328442 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40498.4 LOAD: AVG 0.297327 MAX 0.313477 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40498.4 LDB: =============== DONE WITH MIGRATION ================ 40498.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45719000 -391.95 -48.5369 -140.08 -48.5369 305.039 -70.9139 -140.08 -70.9139 -78.624 GPRESSURE: 45719000 -204.607 108.034 -89.6711 -173.899 209.875 144.737 -17.781 -82.0693 -97.1886 PRESSAVG: 45719000 -26.0602 -2.38369 -15.4856 -2.38369 35.129 47.3625 -15.4856 47.3625 -9.10439 GPRESSAVG: 45719000 -26.0328 -2.50735 -17.8704 0.108012 36.1064 46.9828 -14.0009 45.5327 -9.88583 TIMING: 45719000 CPU: 40498.4, 0.00839057/step Wall: 40498.4, 0.00839057/step, 9.97778 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45719000 1889.5166 10383.1751 6846.4524 94.0454 -67494.0533 -840.7224 0.0000 0.0000 22075.6973 -27045.8889 311.9628 -49121.5861 -26869.6668 311.1260 -55.1784 -30.6400 311152.6553 -0.0119 0.0626 PRESSURE: 45719500 71.4224 62.2127 -289.523 62.2127 414.892 390.564 -289.523 390.564 175.326 GPRESSURE: 45719500 27.703 37.4898 -302.908 22.4188 433.378 359.011 -139.106 419.756 156.315 PRESSAVG: 45719500 -70.9584 6.57226 -30.2986 6.57226 94.01 93.8004 -30.2986 93.8004 -19.2424 GPRESSAVG: 45719500 -71.4227 7.27232 -30.479 5.98769 92.5533 92.418 -31.2975 93.6344 -20.9573 TIMING: 45719500 CPU: 40502.6, 0.0083285/step Wall: 40502.6, 0.0083285/step, 9.90282 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45719500 1798.6437 10361.6191 6877.6971 79.1171 -67539.7174 -672.7628 0.0000 0.0000 22077.5645 -27017.8387 311.9892 -49095.4033 -26834.3866 311.9802 220.5468 205.7987 311282.7273 1.2697 0.0578 WRITING COORDINATES TO DCD FILE AT STEP 45720000 WRITING COORDINATES TO RESTART FILE AT STEP 45720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45720000 -196.09 -288.187 -85.8953 -288.187 -137.174 -65.942 -85.8953 -65.942 226.975 GPRESSURE: 45720000 -99.8289 -88.1021 -102.586 -54.5528 -25.229 -59.3269 -88.2613 -225.644 31.1413 PRESSAVG: 45720000 -17.5559 71.735 -99.1194 71.735 5.25011 19.6864 -99.1194 19.6864 7.82977 GPRESSAVG: 45720000 -18.6635 71.4699 -99.1327 71.265 3.32378 19.419 -97.2941 19.5817 6.84967 TIMING: 45720000 CPU: 40506.7, 0.00835747/step Wall: 40506.7, 0.00835747/step, 9.9361 hours remaining, 3851.671875 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: 45720000 1840.8486 10413.2601 6855.2133 90.5846 -67893.1882 -632.6383 0.0000 0.0000 22067.9891 -27257.9308 311.8539 -49325.9198 -27093.2118 310.7751 -35.4297 -31.3055 312387.3193 -1.4920 -2.8300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45720000 LDB: ============= START OF LOAD BALANCING ============== 40511.5 LDB: ============== END OF LOAD BALANCING =============== 40511.5 LDB: =============== DONE WITH MIGRATION ================ 40511.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40511.8 LDB: Largest compute 134 load 0.037725 is 12.7% of average load 0.297630 LDB: Average compute 0.010183 is 3.4% of average load 0.297630 LDB: TIME 40511.8 LOAD: AVG 0.29763 MAX 0.320034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40511.8 LOAD: AVG 0.29763 MAX 0.320034 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40511.8 LOAD: AVG 0.29763 MAX 0.313726 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40511.8 LDB: =============== DONE WITH MIGRATION ================ 40511.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45720500 -131.825 -261.2 -20.7671 -261.2 -77.3166 46.4114 -20.7671 46.4114 -409.56 GPRESSURE: 45720500 -83.7093 -300.412 107.223 124.616 -49.3983 225.745 -172.086 229.064 -388.451 PRESSAVG: 45720500 -48.3765 10.4425 -43.9694 10.4425 7.75959 21.4741 -43.9694 21.4741 -6.03357 GPRESSAVG: 45720500 -47.4092 9.45888 -43.3771 13.0192 6.8513 21.8388 -44.54 22.918 -8.57514 TIMING: 45720500 CPU: 40510.9, 0.00840757/step Wall: 40510.9, 0.00840757/step, 9.9945 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45720500 1850.9141 10371.6338 6851.1047 86.9240 -67768.5106 -719.1423 0.0000 0.0000 22064.0178 -27263.0585 311.7978 -49327.0763 -27090.7132 310.6788 -206.2340 -173.8529 311564.1206 -15.5502 -16.3777 PRESSURE: 45721000 -300.252 -14.1688 3.17365 -14.1688 -334.302 -146.537 3.17365 -146.537 269.913 GPRESSURE: 45721000 -135.936 96.4557 -178.499 189.361 -225.878 -306.234 22.4159 -8.16398 49.2399 PRESSAVG: 45721000 35.9192 43.1123 -89.4736 43.1123 33.04 11.177 -89.4736 11.177 -17.5007 GPRESSAVG: 45721000 35.2056 43.9522 -90.4732 42.0467 35.0217 10.5516 -87.2476 10.5474 -17.6714 TIMING: 45721000 CPU: 40515.1, 0.00838751/step Wall: 40515.1, 0.00838751/step, 9.96949 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45721000 1922.7253 10490.2201 6816.3766 86.5540 -67695.6698 -678.6376 0.0000 0.0000 22069.0005 -26989.4308 311.8682 -49058.4313 -26807.3733 310.8484 -121.5469 -104.1913 310425.9430 17.1528 17.5187 PRESSURE: 45721500 -415.919 -102.05 299.772 -102.05 226.411 300.529 299.772 300.529 388.835 GPRESSURE: 45721500 -315.3 -24.4469 241.491 -77.0756 192.084 519.735 187.415 181.494 379.707 PRESSAVG: 45721500 32.369 74.8698 16.4497 74.8698 21.759 32.1285 16.4497 32.1285 8.91728 GPRESSAVG: 45721500 33.0236 72.2285 17.6959 75.632 20.1109 34.2834 17.1697 31.6419 9.02761 TIMING: 45721500 CPU: 40519.3, 0.00842546/step Wall: 40519.3, 0.00842546/step, 10.0134 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45721500 1913.6342 10344.1902 6873.8741 90.5281 -67906.9512 -524.8682 0.0000 0.0000 21898.2753 -27311.3177 309.4556 -49209.5930 -27142.4981 311.6112 66.4423 85.4969 309976.8274 21.0151 20.7207 LDB: ============= START OF LOAD BALANCING ============== 40525 LDB: ============== END OF LOAD BALANCING =============== 40525 LDB: =============== DONE WITH MIGRATION ================ 40525 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40525.3 LDB: Largest compute 952 load 0.040002 is 13.4% of average load 0.298268 LDB: Average compute 0.010255 is 3.4% of average load 0.298268 LDB: TIME 40525.3 LOAD: AVG 0.298268 MAX 0.332216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40525.3 LOAD: AVG 0.298268 MAX 0.332216 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40525.3 LOAD: AVG 0.298268 MAX 0.314487 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40525.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40525.3 PRESSURE: 45722000 -141.527 250.031 155.468 250.031 -99.1228 264.797 155.468 264.797 -72.8924 GPRESSURE: 45722000 -176.73 252.467 79.4897 178.309 -225.045 328.189 318.512 222.124 128.475 PRESSAVG: 45722000 77.8019 -0.267579 10.531 -0.267579 -45.8365 29.949 10.531 29.949 20.2177 GPRESSAVG: 45722000 76.472 -0.384136 8.96317 -0.671789 -44.8003 30.0045 11.3933 31.1738 20.4502 TIMING: 45722000 CPU: 40523.6, 0.00847673/step Wall: 40523.6, 0.00847673/step, 10.0732 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45722000 1853.2683 10400.4336 6877.5101 76.9578 -67377.4018 -1031.6164 0.0000 0.0000 21927.9031 -27272.9454 309.8743 -49200.8485 -27089.2579 310.4331 -104.5141 -91.0997 310561.4438 17.3944 17.3740 PRESSURE: 45722500 -138.403 -222.686 34.1967 -222.686 449.994 284.583 34.1967 284.583 -668.684 GPRESSURE: 45722500 -2.74006 11.4289 -24.0696 -153.469 337.24 97.6253 96.9059 211.867 -599.56 PRESSAVG: 45722500 23.1905 15.1564 3.29182 15.1564 -45.1594 39.3357 3.29182 39.3357 -6.52048 GPRESSAVG: 45722500 22.8559 15.7597 1.31294 17.4976 -43.8719 38.9956 2.21275 39.2815 -7.29275 TIMING: 45722500 CPU: 40527.8, 0.0083986/step Wall: 40527.8, 0.0083986/step, 9.97917 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45722500 1895.9181 10297.8289 6866.7542 82.2748 -68005.7395 -431.8705 0.0000 0.0000 22336.8742 -26957.9599 315.6536 -49294.8341 -26787.2484 310.9209 -119.0310 -88.3535 311568.2139 -9.4964 -9.4362 PRESSURE: 45723000 59.3026 -49.9144 223.855 -49.9144 -12.8024 178.988 223.855 178.988 103.566 GPRESSURE: 45723000 96.3739 43.989 209.542 -57.2434 -81.6257 238.67 175.127 211.252 143.938 PRESSAVG: 45723000 -51.0221 5.70384 22.4683 5.70384 28.7654 53.8071 22.4683 53.8071 8.65394 GPRESSAVG: 45723000 -51.8771 8.00811 22.1587 3.83402 28.6351 54.9475 22.8928 54.1119 7.37469 TIMING: 45723000 CPU: 40532, 0.00839462/step Wall: 40532, 0.00839462/step, 9.97327 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45723000 1865.1755 10301.7979 6894.4802 98.7031 -67615.7833 -695.0631 0.0000 0.0000 21967.6339 -27183.0557 310.4357 -49150.6896 -27006.4728 310.6333 50.0220 52.8956 311045.6253 -4.5343 -5.2891 PRESSURE: 45723500 -1.51215 339.143 -432.895 339.143 6.56229 117.022 -432.895 117.022 368.36 GPRESSURE: 45723500 24.7723 324.628 -296.918 288.824 -65.5834 230.076 -260.979 168.145 406.566 PRESSAVG: 45723500 5.49022 -93.2577 4.34475 -93.2577 8.81773 -3.47577 4.34475 -3.47577 19.9452 GPRESSAVG: 45723500 6.55834 -94.1386 4.83155 -92.6285 8.01942 -2.84775 5.17629 -4.61152 18.7785 TIMING: 45723500 CPU: 40536.2, 0.00841964/step Wall: 40536.2, 0.00841964/step, 10.0018 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45723500 1863.3944 10418.1878 6866.9056 81.2617 -67640.1392 -716.8702 0.0000 0.0000 22050.7882 -27076.4717 311.6108 -49127.2599 -26893.5329 310.5881 124.4702 121.9182 309988.3411 11.4177 11.1188 LDB: ============= START OF LOAD BALANCING ============== 40538.4 LDB: ============== END OF LOAD BALANCING =============== 40538.4 LDB: =============== DONE WITH MIGRATION ================ 40538.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40538.8 LDB: Largest compute 3244 load 0.040439 is 13.6% of average load 0.298194 LDB: Average compute 0.010236 is 3.4% of average load 0.298194 LDB: TIME 40538.8 LOAD: AVG 0.298194 MAX 0.326082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40538.8 LOAD: AVG 0.298194 MAX 0.326082 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40538.8 LOAD: AVG 0.298194 MAX 0.314494 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40538.8 LDB: =============== DONE WITH MIGRATION ================ 40538.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45724000 -86.5419 95.3561 304.607 95.3561 83.811 192.095 304.607 192.095 -158.616 GPRESSURE: 45724000 -1.36737 26.9902 196.304 186.03 49.1226 52.973 220.155 224.769 -174.921 PRESSAVG: 45724000 45.8154 -52.1435 6.4943 -52.1435 -46.3015 -24.8328 6.4943 -24.8328 3.88281 GPRESSAVG: 45724000 46.0654 -52.6401 6.03495 -50.8278 -46.3319 -23.9658 4.11423 -24.1704 4.07494 TIMING: 45724000 CPU: 40540.4, 0.00843575/step Wall: 40540.4, 0.00843575/step, 10.0198 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45724000 1918.0610 10526.4814 6827.9840 79.9910 -67721.2088 -656.9462 0.0000 0.0000 21961.5541 -27064.0835 310.3498 -49025.6376 -26896.0736 311.1170 -53.7823 -42.3886 311310.9429 1.1322 1.2695 PRESSURE: 45724500 -1102.47 300.496 -146.38 300.496 420.237 -443.488 -146.38 -443.488 -453.092 GPRESSURE: 45724500 -889.547 226.861 -115.72 320.581 185.199 -309.78 -74.3151 -374.624 -390.452 PRESSAVG: 45724500 -16.9022 31.1725 100.228 31.1725 31.7429 -35.663 100.228 -35.663 8.67446 GPRESSAVG: 45724500 -16.1995 33.6208 97.8515 29.763 31.9543 -36.3431 103.195 -35.2909 9.61925 TIMING: 45724500 CPU: 40544.6, 0.00835405/step Wall: 40544.6, 0.00835405/step, 9.92159 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45724500 1902.1482 10390.0193 6866.3241 75.3586 -67605.6626 -679.3961 0.0000 0.0000 22157.5100 -26893.6985 313.1190 -49051.2085 -26720.1776 312.6127 -378.4427 -364.9335 312421.8103 7.8384 8.4580 WRITING COORDINATES TO DCD FILE AT STEP 45725000 WRITING COORDINATES TO RESTART FILE AT STEP 45725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45725000 -384.033 237.382 41.9263 237.382 -377.689 -55.0328 41.9263 -55.0328 588.366 GPRESSURE: 45725000 -305.54 81.828 -95.838 434.879 -338.258 -157.901 53.1554 30.2669 548.239 PRESSAVG: 45725000 8.38986 -45.4478 23.2008 -45.4478 34.6525 23.7365 23.2008 23.7365 -13.5969 GPRESSAVG: 45725000 7.78284 -48.0486 21.8028 -43.6402 35.8104 24.6909 20.7168 22.7428 -14.5598 TIMING: 45725000 CPU: 40548.8, 0.00840149/step Wall: 40548.8, 0.00840149/step, 9.97676 hours remaining, 3851.671875 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: 45725000 1940.3039 10379.8509 6835.3087 82.8524 -67837.3897 -682.4305 0.0000 0.0000 21938.0322 -27343.4720 310.0174 -49281.5042 -27170.1621 310.7469 -57.7854 -31.8532 312102.3194 9.8152 9.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45725000 LDB: ============= START OF LOAD BALANCING ============== 40551.9 LDB: ============== END OF LOAD BALANCING =============== 40551.9 LDB: =============== DONE WITH MIGRATION ================ 40551.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40552.2 LDB: Largest compute 2936 load 0.038176 is 12.8% of average load 0.298118 LDB: Average compute 0.010245 is 3.4% of average load 0.298118 LDB: TIME 40552.2 LOAD: AVG 0.298118 MAX 0.326004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40552.2 LOAD: AVG 0.298118 MAX 0.326004 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40552.2 LOAD: AVG 0.298118 MAX 0.313968 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40552.2 LDB: =============== DONE WITH MIGRATION ================ 40552.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45725500 -310.656 536.077 -160.972 536.077 276.287 -8.75187 -160.972 -8.75187 266.492 GPRESSURE: 45725500 -149.305 571.181 18.9103 546.698 176.492 -70.8766 10.8623 26.7491 282.82 PRESSAVG: 45725500 -1.77068 57.8113 -4.53876 57.8113 8.58339 14.2686 -4.53876 14.2686 -12.1635 GPRESSAVG: 45725500 -1.59196 59.4992 -3.76148 57.6158 6.63088 14.1274 -6.10551 15.0493 -10.0247 TIMING: 45725500 CPU: 40553, 0.00840956/step Wall: 40553, 0.00840956/step, 9.98519 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45725500 1841.0442 10332.7682 6846.5587 72.5101 -67742.8192 -673.7808 0.0000 0.0000 21971.4413 -27352.2774 310.4895 -49323.7187 -27180.6950 310.0193 77.3744 103.3358 310732.8608 -1.7836 -1.6619 PRESSURE: 45726000 7.22048 -177.076 -549.726 -177.076 658.531 210.221 -549.726 210.221 -196.083 GPRESSURE: 45726000 73.975 -359.324 -447.017 -120.762 587.361 166.916 -751.9 464.283 -116.746 PRESSAVG: 45726000 4.56606 72.7204 46.373 72.7204 -46.5871 32.3225 46.373 32.3225 6.70059 GPRESSAVG: 45726000 5.15538 73.6481 44.6561 71.6487 -45.4157 32.9835 46.3889 33.5499 6.86318 TIMING: 45726000 CPU: 40557.2, 0.00839813/step Wall: 40557.2, 0.00839814/step, 9.97045 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45726000 1834.6568 10319.6801 6798.2073 88.4947 -67677.2152 -570.1440 0.0000 0.0000 22050.4703 -27155.8500 311.6063 -49206.3203 -26982.1698 309.2888 156.5559 181.5300 311082.9285 -11.7735 -11.1324 PRESSURE: 45726500 492.3 -205.014 -86.7877 -205.014 442.239 -109.362 -86.7877 -109.362 -659.724 GPRESSURE: 45726500 484.901 -202.208 -80.4496 -115.423 457.011 -152.614 84.9363 -169.762 -595.929 PRESSAVG: 45726500 29.8972 -22.9272 7.60714 -22.9272 9.45131 31.097 7.60714 31.097 41.9903 GPRESSAVG: 45726500 29.7513 -24.7813 9.0538 -21.6184 9.51763 30.452 9.7184 30.9528 42.5305 TIMING: 45726500 CPU: 40561.4, 0.0084183/step Wall: 40561.4, 0.0084183/step, 9.99322 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45726500 1825.0453 10310.4602 6889.9988 89.2127 -67942.6998 -532.2232 0.0000 0.0000 22161.1225 -27199.0835 313.1700 -49360.2060 -27020.3788 310.8708 91.6051 115.3277 310493.7794 27.1129 27.2665 LDB: ============= START OF LOAD BALANCING ============== 40565.3 LDB: ============== END OF LOAD BALANCING =============== 40565.3 LDB: =============== DONE WITH MIGRATION ================ 40565.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40565.6 LDB: Largest compute 2936 load 0.040245 is 13.5% of average load 0.297161 LDB: Average compute 0.010191 is 3.4% of average load 0.297161 LDB: TIME 40565.6 LOAD: AVG 0.297161 MAX 0.321443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40565.7 LOAD: AVG 0.297161 MAX 0.321443 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40565.7 LOAD: AVG 0.297161 MAX 0.313401 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40565.7 LDB: =============== DONE WITH MIGRATION ================ 40565.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45727000 246.614 -186.628 397.629 -186.628 85.8704 10.9304 397.629 10.9304 -319.391 GPRESSURE: 45727000 318.338 -150.183 471.571 -176.123 31.0154 -147.908 426.542 74.7409 -344.352 PRESSAVG: 45727000 49.8355 -49.2116 61.45 -49.2116 31.3091 -77.6829 61.45 -77.6829 -7.51623 GPRESSAVG: 45727000 50.6205 -49.5576 60.7881 -48.4809 30.2175 -76.4005 61.0254 -79.4717 -7.81755 TIMING: 45727000 CPU: 40565.6, 0.00843191/step Wall: 40565.6, 0.00843191/step, 10.0082 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45727000 1889.7459 10463.6077 6862.8376 88.2975 -67959.7727 -540.0963 0.0000 0.0000 22213.2565 -26982.1238 313.9067 -49195.3803 -26799.8284 311.9232 4.3646 1.6673 309542.6104 24.5428 24.3401 PRESSURE: 45727500 235.936 -116.048 13.9984 -116.048 -204.638 -320.926 13.9984 -320.926 174.759 GPRESSURE: 45727500 239.718 -361.068 -1.85651 99.5474 -147.564 -26.6872 -167.11 -275.915 127.152 PRESSAVG: 45727500 8.35779 -33.2529 -36.4118 -33.2529 -71.2422 40.0151 -36.4118 40.0151 -7.81541 GPRESSAVG: 45727500 11.058 -34.8915 -37.1099 -31.6807 -71.1307 40.3861 -39.1806 41.2766 -7.9339 TIMING: 45727500 CPU: 40569.8, 0.00838193/step Wall: 40569.8, 0.00838193/step, 9.94773 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45727500 1844.5778 10263.6259 6872.9510 86.9518 -68033.1305 -328.1877 0.0000 0.0000 21900.0269 -27393.1848 309.4803 -49293.2116 -27223.2466 310.8723 68.6857 73.1018 310879.4868 -23.5666 -22.6689 PRESSURE: 45728000 -356.911 391.245 457.204 391.245 402.261 -112.564 457.204 -112.564 -389.319 GPRESSURE: 45728000 -342.162 146.855 309.381 353.438 402.418 12.8628 277.924 -40.78 -390.929 PRESSAVG: 45728000 33.4304 8.30315 -14.6914 8.30315 -39.9943 31.9641 -14.6914 31.9641 -23.8755 GPRESSAVG: 45728000 30.8669 9.49173 -15.65 8.63133 -39.4875 31.3576 -13.6951 33.7435 -24.3411 TIMING: 45728000 CPU: 40574, 0.00837771/step Wall: 40574, 0.00837771/step, 9.94154 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45728000 1894.4097 10392.8449 6871.4159 73.1062 -68026.3800 -516.5482 0.0000 0.0000 22013.6937 -27297.4577 311.0866 -49311.1515 -27123.5723 309.8365 -114.6564 -110.2244 309804.6400 -10.1465 -10.9872 LDB: ============= START OF LOAD BALANCING ============== 40578.7 LDB: ============== END OF LOAD BALANCING =============== 40578.8 LDB: =============== DONE WITH MIGRATION ================ 40578.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40579.1 LDB: Largest compute 144 load 0.042752 is 14.3% of average load 0.298454 LDB: Average compute 0.010254 is 3.4% of average load 0.298454 LDB: TIME 40579.1 LOAD: AVG 0.298454 MAX 0.320921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40579.1 LOAD: AVG 0.298454 MAX 0.320921 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40579.1 LOAD: AVG 0.298454 MAX 0.314615 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40579.1 LDB: =============== DONE WITH MIGRATION ================ 40579.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45728500 -233.914 -311.693 157.786 -311.693 -195.886 -298.805 157.786 -298.805 92.2505 GPRESSURE: 45728500 -177.512 -297.429 -87.7172 -171.649 -119.516 -288.905 74.3953 -276.03 82.3327 PRESSAVG: 45728500 39.1482 -20.0603 32.379 -20.0603 -20.7865 -57.5392 32.379 -57.5392 -1.58246 GPRESSAVG: 45728500 41.2929 -20.103 33.7269 -19.9326 -20.9993 -56.7386 31.1488 -59.0684 -1.55707 TIMING: 45728500 CPU: 40578.2, 0.00844934/step Wall: 40578.2, 0.00844934/step, 10.0254 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45728500 1879.5436 10275.7770 6882.3220 83.6046 -67537.0386 -784.9159 0.0000 0.0000 22008.8524 -27191.8548 311.0182 -49200.7072 -27017.6615 311.4064 -112.5164 -71.5652 309809.9077 5.5931 6.2455 PRESSURE: 45729000 643.385 -168.871 213.212 -168.871 -190.366 106.232 213.212 106.232 408.186 GPRESSURE: 45729000 482.999 -88.3306 356.847 -271.308 -104.485 88.9932 6.00463 -7.57397 552.853 PRESSAVG: 45729000 62.3919 -48.1355 20.7689 -48.1355 -48.9571 -67.9167 20.7689 -67.9167 23.8284 GPRESSAVG: 45729000 61.6147 -48.5946 21.6955 -51.4449 -48.8802 -70.0348 21.4098 -67.8296 22.4855 TIMING: 45729000 CPU: 40582.4, 0.00844044/step Wall: 40582.4, 0.00844044/step, 10.0136 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45729000 1868.3334 10381.1040 6870.6231 78.8559 -67813.1678 -631.4933 0.0000 0.0000 21995.1810 -27250.5636 310.8250 -49245.7447 -27071.0112 311.0073 287.0683 310.4556 309466.4125 12.4211 11.7400 PRESSURE: 45729500 503.592 -65.6492 146.346 -65.6492 -220.65 -72.2342 146.346 -72.2342 171.097 GPRESSURE: 45729500 337.543 -52.6023 160.024 -173.52 -73.7203 57.447 320.99 -151.582 288.415 PRESSAVG: 45729500 -21.0782 -20.9373 4.68645 -20.9373 14.7408 -36.313 4.68645 -36.313 -7.39688 GPRESSAVG: 45729500 -20.8961 -21.9578 2.518 -19.2395 12.8807 -34.92 2.907 -34.4329 -5.78787 TIMING: 45729500 CPU: 40586.6, 0.0084177/step Wall: 40586.6, 0.0084177/step, 9.9855 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45729500 1856.5218 10300.5060 6804.4840 89.7340 -67490.7789 -835.6520 0.0000 0.0000 21987.7811 -27287.4039 310.7204 -49275.1851 -27109.9197 310.5595 151.3465 184.0792 311470.7099 -4.5781 -4.6011 LDB: ============= START OF LOAD BALANCING ============== 40592.2 LDB: ============== END OF LOAD BALANCING =============== 40592.2 LDB: =============== DONE WITH MIGRATION ================ 40592.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40592.6 LDB: Largest compute 2960 load 0.036669 is 12.4% of average load 0.296776 LDB: Average compute 0.010181 is 3.4% of average load 0.296776 LDB: TIME 40592.6 LOAD: AVG 0.296776 MAX 0.321932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40592.6 LOAD: AVG 0.296776 MAX 0.321932 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40592.6 LOAD: AVG 0.296776 MAX 0.312868 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40592.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40592.6 WRITING COORDINATES TO DCD FILE AT STEP 45730000 WRITING COORDINATES TO RESTART FILE AT STEP 45730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45730000 465.026 -142.377 77.6319 -142.377 766.297 -387.53 77.6319 -387.53 499.916 GPRESSURE: 45730000 501.234 -227.679 41.9613 -94.6906 791.887 -370.359 -171.948 -406.436 460.05 PRESSAVG: 45730000 -13.6695 -30.96 -29.7511 -30.96 6.52702 -20.339 -29.7511 -20.339 5.64539 GPRESSAVG: 45730000 -12.4207 -30.6294 -29.6437 -30.1638 7.12414 -20.8265 -30.8075 -19.6396 5.5015 TIMING: 45730000 CPU: 40590.9, 0.00845115/step Wall: 40590.9, 0.00845115/step, 10.024 hours remaining, 3851.671875 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: 45730000 1867.8760 10430.0356 6901.0344 91.7049 -67705.8039 -538.5026 0.0000 0.0000 21995.1408 -26958.5149 310.8244 -48953.6557 -26802.2319 310.3029 577.0799 584.3901 310564.9512 -0.4990 0.0683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45730000 PRESSURE: 45730500 -125.458 161.783 347.664 161.783 -27.3992 -384.881 347.664 -384.881 404.784 GPRESSURE: 45730500 -189.869 154.512 218.379 183.093 95.0569 -450.552 311.676 -307.511 443.417 PRESSAVG: 45730500 43.8545 -15.3413 -5.31354 -15.3413 -45.5308 -19.8467 -5.31354 -19.8467 -9.52678 GPRESSAVG: 45730500 42.8331 -16.6782 -5.26754 -13.038 -44.4047 -19.9295 -4.90335 -19.3013 -9.17456 TIMING: 45730500 CPU: 40595.1, 0.00842762/step Wall: 40595.1, 0.00842762/step, 9.99492 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45730500 1881.7001 10351.6251 6789.8202 84.1707 -67431.7279 -898.6651 0.0000 0.0000 22147.0494 -27076.0276 312.9711 -49223.0770 -26898.9344 311.0370 83.9757 116.2015 311028.3233 -3.7344 -3.5820 PRESSURE: 45731000 300.988 -58.2392 -142.377 -58.2392 576.247 184.767 -142.377 184.767 764.847 GPRESSURE: 45731000 312.198 -33.9837 -134.013 95.2292 621.87 221.193 -122.942 287.345 745.479 PRESSAVG: 45731000 47.1586 41.2674 19.0986 41.2674 -57.7602 -11.3338 19.0986 -11.3338 -17.0372 GPRESSAVG: 45731000 45.7869 42.5612 15.5885 41.1099 -58.0062 -10.9918 19.9383 -10.7977 -14.7337 TIMING: 45731000 CPU: 40599.3, 0.00835423/step Wall: 40599.3, 0.00835423/step, 9.90673 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45731000 1914.3201 10465.1469 6802.9280 76.5333 -67673.5984 -676.9899 0.0000 0.0000 22270.6107 -26821.0492 314.7172 -49091.6599 -26653.9991 311.9298 547.3607 559.8492 309822.8244 -9.2129 -8.9844 PRESSURE: 45731500 -547.23 140.704 -66.862 140.704 -140.399 48.5037 -66.862 48.5037 405.257 GPRESSURE: 45731500 -564.583 113.868 -78.567 202.632 -101.243 25.8355 12.0565 -59.8706 357.358 PRESSAVG: 45731500 6.6186 -2.18355 91.6895 -2.18355 -78.9723 -37.7064 91.6895 -37.7064 9.77003 GPRESSAVG: 45731500 6.85744 -1.39615 89.849 -1.12872 -78.1489 -36.1404 91.4651 -38.1918 9.42474 TIMING: 45731500 CPU: 40603.5, 0.00837846/step Wall: 40603.5, 0.00837845/step, 9.93429 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45731500 1797.8839 10350.9121 6855.2117 84.0997 -67563.2917 -723.2745 0.0000 0.0000 21859.4296 -27339.0292 308.9066 -49198.4588 -27160.3055 311.2734 -94.1239 -102.8228 312492.5009 -20.8612 -20.6222 LDB: ============= START OF LOAD BALANCING ============== 40605.7 LDB: ============== END OF LOAD BALANCING =============== 40605.7 LDB: =============== DONE WITH MIGRATION ================ 40605.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40606 LDB: Largest compute 144 load 0.038424 is 12.9% of average load 0.296768 LDB: Average compute 0.010180 is 3.4% of average load 0.296768 LDB: TIME 40606 LOAD: AVG 0.296768 MAX 0.316191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40606 LOAD: AVG 0.296768 MAX 0.316191 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40606 LOAD: AVG 0.296768 MAX 0.312917 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40606 LDB: =============== DONE WITH MIGRATION ================ 40606 Info: useSync: 1 useProxySync: 0 PRESSURE: 45732000 -81.7679 253.267 -282.72 253.267 170.172 -268.211 -282.72 -268.211 -910.723 GPRESSURE: 45732000 -133.518 260.226 -293.902 318.736 70.6363 -153.391 -403.877 -332.488 -722.85 PRESSAVG: 45732000 -1.31075 -22.3701 47.4413 -22.3701 26.8189 -17.1769 47.4413 -17.1769 -1.84383 GPRESSAVG: 45732000 -1.60261 -22.9868 47.6579 -24.1332 24.3183 -18.6034 45.2851 -18.1902 -1.74479 TIMING: 45732000 CPU: 40607.6, 0.00836174/step Wall: 40607.6, 0.00836174/step, 9.91331 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45732000 1883.9709 10294.2568 6902.4281 80.3987 -67820.2807 -714.1280 0.0000 0.0000 21978.7869 -27394.5674 310.5933 -49373.3543 -27223.4970 310.1211 -274.1064 -261.9107 310072.2377 7.8881 6.9903 PRESSURE: 45732500 349.298 -10.3592 -224.784 -10.3592 -430.676 435.1 -224.784 435.1 313.943 GPRESSURE: 45732500 276.029 -2.23906 -67.8111 -16.6625 -274.983 597.458 -222.599 195.953 307.351 PRESSAVG: 45732500 31.6663 56.1221 -40.1547 56.1221 -59.8197 19.4995 -40.1547 19.4995 11.4448 GPRESSAVG: 45732500 30.8921 54.6118 -39.8806 56.5373 -58.5335 21.4814 -39.9965 18.5006 10.7445 TIMING: 45732500 CPU: 40611.8, 0.00835327/step Wall: 40611.8, 0.00835327/step, 9.9021 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45732500 1890.5997 10378.9714 6789.2603 73.2350 -67518.7101 -908.1125 0.0000 0.0000 21935.9741 -27358.7822 309.9883 -49294.7563 -27179.3941 310.2587 77.5217 102.7992 310492.7383 -5.5695 -5.6323 PRESSURE: 45733000 -302.498 -166.957 -514.877 -166.957 -336.56 -50.9305 -514.877 -50.9305 -131.142 GPRESSURE: 45733000 -349.46 -24.841 -413.852 -121.154 -157.007 -221.332 -402.55 -133.791 -235.715 PRESSAVG: 45733000 2.01686 7.96554 -5.56121 7.96554 -22.7961 -71.6107 -5.56121 -71.6107 16.102 GPRESSAVG: 45733000 1.90995 7.36943 -5.11276 6.58328 -25.5443 -72.0491 -5.94182 -71.5054 15.7661 TIMING: 45733000 CPU: 40616, 0.00835156/step Wall: 40616, 0.00835156/step, 9.89892 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45733000 1850.9585 10391.7263 6874.6556 79.3331 -67946.2383 -633.0632 0.0000 0.0000 22128.5464 -27254.0817 312.7097 -49382.6280 -27081.0471 310.3345 -256.7336 -247.3939 311368.5113 -1.5591 -2.6228 LDB: ============= START OF LOAD BALANCING ============== 40619.1 LDB: ============== END OF LOAD BALANCING =============== 40619.1 LDB: =============== DONE WITH MIGRATION ================ 40619.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40619.4 LDB: Largest compute 134 load 0.038614 is 13.0% of average load 0.296914 LDB: Average compute 0.010231 is 3.4% of average load 0.296914 LDB: TIME 40619.4 LOAD: AVG 0.296914 MAX 0.320935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40619.4 LOAD: AVG 0.296914 MAX 0.320935 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40619.4 LOAD: AVG 0.296914 MAX 0.312907 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40619.4 LDB: =============== DONE WITH MIGRATION ================ 40619.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45733500 -209.278 -424.184 -183.746 -424.184 168.366 -143.326 -183.746 -143.326 -178.399 GPRESSURE: 45733500 -177.407 -324.338 -88.9899 -335.968 191.638 -118.944 -271.506 -80.0471 -119.766 PRESSAVG: 45733500 -74.593 44.6466 7.60354 44.6466 72.2537 -115.629 7.60354 -115.629 -10.1826 GPRESSAVG: 45733500 -73.2773 43.2808 7.07655 45.55 71.5103 -113.965 7.23168 -116.149 -9.50451 TIMING: 45733500 CPU: 40620.2, 0.00839885/step Wall: 40620.2, 0.00839885/step, 9.95381 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45733500 1876.9261 10276.6387 6807.3019 85.1528 -67850.9852 -537.9612 0.0000 0.0000 21902.7595 -27440.1673 309.5190 -49342.9268 -27271.0349 309.7454 -73.1035 -35.1782 311534.8234 -4.1739 -3.7572 PRESSURE: 45734000 -439.185 -320.48 -405.394 -320.48 -450.274 260.475 -405.394 260.475 -231.276 GPRESSURE: 45734000 -292.547 -354.896 -374.455 -328.004 -582.599 343.65 -297.238 62.4061 -224.813 PRESSAVG: 45734000 -69.876 -28.5244 8.99023 -28.5244 96.1594 32.4808 8.99023 32.4808 2.60468 GPRESSAVG: 45734000 -68.7894 -28.7168 10.3782 -26.5838 97.4799 31.8985 10.4563 31.7201 3.50421 TIMING: 45734000 CPU: 40624.4, 0.00841067/step Wall: 40624.4, 0.00841067/step, 9.96665 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45734000 1828.7029 10259.4273 6841.6170 81.8828 -67997.2920 -419.6704 0.0000 0.0000 21886.6684 -27518.6640 309.2916 -49405.3324 -27349.3330 308.6750 -373.5785 -366.6527 310538.2476 9.6294 10.7316 PRESSURE: 45734500 -117.668 116.858 -111.882 116.858 120.364 -64.0674 -111.882 -64.0674 345.384 GPRESSURE: 45734500 -64.435 197.52 -191.052 67.6106 136.444 14.9224 57.7515 20.528 364.259 PRESSAVG: 45734500 -88.1702 -24.8341 -12.0947 -24.8341 80.2789 -69.0229 -12.0947 -69.0229 -4.43344 GPRESSAVG: 45734500 -87.5982 -24.7747 -13.563 -24.49 79.247 -69.7555 -11.1952 -68.3576 -4.177 TIMING: 45734500 CPU: 40628.6, 0.00843656/step Wall: 40628.6, 0.00843656/step, 9.99615 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45734500 1843.2931 10240.9648 6808.1688 75.5053 -67766.9164 -647.6288 0.0000 0.0000 21941.3448 -27505.2684 310.0642 -49446.6132 -27322.3020 309.2605 116.0268 145.4229 311054.9830 -4.1082 -4.1761 LDB: ============= START OF LOAD BALANCING ============== 40632.5 LDB: ============== END OF LOAD BALANCING =============== 40632.5 LDB: =============== DONE WITH MIGRATION ================ 40632.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40632.9 LDB: Largest compute 952 load 0.040290 is 13.5% of average load 0.298548 LDB: Average compute 0.010235 is 3.4% of average load 0.298548 LDB: TIME 40632.9 LOAD: AVG 0.298548 MAX 0.322844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40632.9 LOAD: AVG 0.298548 MAX 0.322844 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40632.9 LOAD: AVG 0.298548 MAX 0.314727 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40632.9 LDB: =============== DONE WITH MIGRATION ================ 40632.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45735000 WRITING COORDINATES TO RESTART FILE AT STEP 45735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45735000 156.566 -321.94 -125.417 -321.94 -215.716 78.3124 -125.417 78.3124 285.816 GPRESSURE: 45735000 167.9 -208.839 -117.363 -273.932 -137.727 -107.724 -268.093 144.811 282.492 PRESSAVG: 45735000 3.02986 -23.6705 49.3688 -23.6705 -33.9424 16.0835 49.3688 16.0835 8.36937 GPRESSAVG: 45735000 3.03794 -21.0558 49.6803 -24.7129 -33.8337 17.3719 51.2969 14.7522 7.0165 TIMING: 45735000 CPU: 40632.8, 0.00845828/step Wall: 40632.8, 0.00845828/step, 10.0207 hours remaining, 3851.671875 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: 45735000 1830.4190 10486.6107 6840.9760 85.6681 -68049.4121 -543.3927 0.0000 0.0000 22310.2964 -27038.8345 315.2781 -49349.1309 -26865.7471 310.2193 75.5554 104.2214 310077.6650 -7.5144 -7.9264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45735000 PRESSURE: 45735500 -172.141 24.3238 82.3826 24.3238 302.962 365.761 82.3826 365.761 259.076 GPRESSURE: 45735500 -118.427 97.8756 164.252 -114.461 300.397 368.868 -84.6029 334.317 261.326 PRESSAVG: 45735500 24.4564 17.2786 45.1186 17.2786 -31.6806 33.7201 45.1186 33.7201 -1.47718 GPRESSAVG: 45735500 24.519 16.1179 45.2245 18.8656 -30.2478 34.9437 44.0037 31.4691 -2.12851 TIMING: 45735500 CPU: 40637, 0.00841077/step Wall: 40637, 0.00841078/step, 9.96326 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45735500 1889.8286 10408.1638 6823.8605 77.9602 -67651.2317 -688.8247 0.0000 0.0000 21976.9231 -27163.3202 310.5670 -49140.2433 -26992.6363 311.3484 129.9659 147.7650 310748.8163 -2.9005 -2.6191 PRESSURE: 45736000 102.417 -224.407 -91.3529 -224.407 30.59 -78.6029 -91.3529 -78.6029 227.11 GPRESSURE: 45736000 61.932 36.6637 -255.797 -251.198 97.4507 111.279 40.2551 -124.148 206.424 PRESSAVG: 45736000 7.58527 42.7578 35.1459 42.7578 -7.3371 52.8774 35.1459 52.8774 5.23695 GPRESSAVG: 45736000 9.37153 41.9523 34.7123 44.76 -6.66814 52.7875 36.7026 52.5099 6.90316 TIMING: 45736000 CPU: 40641.2, 0.00837454/step Wall: 40641.2, 0.00837453/step, 9.91917 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45736000 1846.8099 10381.8608 6871.1798 91.9916 -67715.1061 -700.4796 0.0000 0.0000 21915.1178 -27308.6257 309.6936 -49223.7436 -27136.0090 311.7438 120.0388 121.9356 310586.4736 1.8284 3.2022 LDB: ============= START OF LOAD BALANCING ============== 40646 LDB: ============== END OF LOAD BALANCING =============== 40646 LDB: =============== DONE WITH MIGRATION ================ 40646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40646.3 LDB: Largest compute 952 load 0.040018 is 13.4% of average load 0.298124 LDB: Average compute 0.010233 is 3.4% of average load 0.298124 LDB: TIME 40646.3 LOAD: AVG 0.298124 MAX 0.328181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40646.3 LOAD: AVG 0.298124 MAX 0.328181 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40646.3 LOAD: AVG 0.298124 MAX 0.314163 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40646.3 LDB: =============== DONE WITH MIGRATION ================ 40646.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45736500 622.645 -115.297 386.367 -115.297 552.92 145.732 386.367 145.732 178.941 GPRESSURE: 45736500 606.964 31.2628 424.258 27.2969 482.285 460.795 282.395 135.489 325.143 PRESSAVG: 45736500 -20.2289 37.7022 29.2387 37.7022 -32.9442 37.5508 29.2387 37.5508 17.3389 GPRESSAVG: 45736500 -18.589 38.9803 28.4959 39.0564 -33.8079 38.4285 28.7465 38.4742 17.58 TIMING: 45736500 CPU: 40645.4, 0.00842565/step Wall: 40645.4, 0.00842565/step, 9.97855 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45736500 1835.8510 10201.5721 6850.3255 87.5690 -67746.5956 -550.7776 0.0000 0.0000 22063.1445 -27258.9112 311.7854 -49322.0556 -27086.0054 309.7408 451.5023 471.4639 310424.0161 -11.9447 -11.6056 PRESSURE: 45737000 -186.293 17.2318 193.242 17.2318 -60.6291 -27.1274 193.242 -27.1274 179.287 GPRESSURE: 45737000 -76.693 280.283 11.524 47.5685 -183.206 -158.279 322.442 -68.3962 275.976 PRESSAVG: 45737000 37.2539 -38.7171 11.1485 -38.7171 -7.42188 -6.11272 11.1485 -6.11272 15.4364 GPRESSAVG: 45737000 37.1006 -38.6411 10.0384 -38.532 -8.99139 -8.06158 10.0779 -6.52274 16.2105 TIMING: 45737000 CPU: 40649.7, 0.00843392/step Wall: 40649.7, 0.00843392/step, 9.98716 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45737000 1898.3503 10362.8968 6803.3019 81.3441 -67493.8611 -831.9001 0.0000 0.0000 22081.0644 -27098.8036 312.0387 -49179.8680 -26925.7201 311.7442 -22.5450 5.3588 310246.1206 15.0895 14.7732 PRESSURE: 45737500 -90.0872 -39.1746 125.659 -39.1746 -43.8835 285.694 125.659 285.694 543.575 GPRESSURE: 45737500 -34.8178 -122.477 113.312 -7.80412 89.7014 275.701 143.648 250.775 443.183 PRESSAVG: 45737500 85.0857 -4.73012 11.6378 -4.73012 -43.5137 54.5423 11.6378 54.5423 7.20533 GPRESSAVG: 45737500 85.5936 -5.2308 11.6646 -6.32163 -43.1093 55.0907 13.7138 55.6769 6.09326 TIMING: 45737500 CPU: 40653.9, 0.00839813/step Wall: 40653.9, 0.00839813/step, 9.94362 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45737500 1815.4793 10355.4796 6843.0828 91.7983 -67773.8825 -737.7133 0.0000 0.0000 22065.9768 -27339.7789 311.8255 -49405.7557 -27164.2751 310.4103 136.5347 166.0221 309801.2262 16.2591 16.1925 LDB: ============= START OF LOAD BALANCING ============== 40659.5 LDB: ============== END OF LOAD BALANCING =============== 40659.5 LDB: =============== DONE WITH MIGRATION ================ 40659.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40659.8 LDB: Largest compute 2936 load 0.042402 is 14.2% of average load 0.299038 LDB: Average compute 0.010296 is 3.4% of average load 0.299038 LDB: TIME 40659.8 LOAD: AVG 0.299038 MAX 0.321899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40659.8 LOAD: AVG 0.299038 MAX 0.321899 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40659.8 LOAD: AVG 0.299038 MAX 0.314904 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40659.8 LDB: =============== DONE WITH MIGRATION ================ 40659.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45738000 269.302 -461.188 363.951 -461.188 -388.469 352.008 363.951 352.008 -476.618 GPRESSURE: 45738000 239.099 -640.698 452.001 -112.495 -334.265 253.743 324.18 46.7469 -436.592 PRESSAVG: 45738000 31.9048 9.98011 21.8111 9.98011 -18.2968 40.7093 21.8111 40.7093 -7.0213 GPRESSAVG: 45738000 31.2819 8.00001 20.1404 10.6457 -18.5905 41.2673 20.1145 40.5477 -8.13882 TIMING: 45738000 CPU: 40658.1, 0.0084958/step Wall: 40658.1, 0.0084958/step, 10.0581 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45738000 1871.3061 10359.6241 6810.4101 81.2491 -67812.6085 -713.0215 0.0000 0.0000 21987.9093 -27415.1314 310.7222 -49403.0407 -27242.1667 310.2948 -198.5949 -177.2527 309174.0585 2.1956 1.5175 PRESSURE: 45738500 258.148 -1.07818 2.8752 -1.07818 33.0518 153.242 2.8752 153.242 495.509 GPRESSURE: 45738500 288.789 217.475 144.809 -111.096 63.7583 285.096 72.1814 26.9424 521.994 PRESSAVG: 45738500 66.3655 19.6805 -25.1197 19.6805 -27.6172 45.9267 -25.1197 45.9267 -1.10528 GPRESSAVG: 45738500 68.4766 20.7879 -26.2059 17.4465 -29.6585 45.4952 -26.7975 45.4347 -3.60791 TIMING: 45738500 CPU: 40662.3, 0.00847881/step Wall: 40662.3, 0.00847881/step, 10.0368 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45738500 1889.5202 10252.5944 6844.6834 91.9785 -67921.3098 -654.7155 0.0000 0.0000 21962.3498 -27534.8990 310.3611 -49497.2488 -27355.6281 310.2838 262.2364 291.5138 310932.6321 12.5477 11.7367 PRESSURE: 45739000 -110.875 -233.155 56.4313 -233.155 156.958 -312.439 56.4313 -312.439 -195.772 GPRESSURE: 45739000 -186.16 -267.675 -43.9225 -211.8 253.039 -305.094 0.860209 -348.845 -139.875 PRESSAVG: 45739000 16.792 10.0479 18.4443 10.0479 -15.2929 70.1462 18.4443 70.1462 -13.6584 GPRESSAVG: 45739000 18.3312 8.93472 18.1443 13.0618 -15.6137 68.8872 20.2947 70.3902 -12.527 TIMING: 45739000 CPU: 40666.6, 0.00846268/step Wall: 40666.6, 0.00846268/step, 10.0165 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45739000 1852.9121 10373.1546 6827.8909 91.2463 -67654.4922 -777.5006 0.0000 0.0000 21990.1695 -27296.6194 310.7542 -49286.7889 -27124.0278 309.8113 -49.8964 -24.3322 309805.2822 -4.0531 -3.2698 PRESSURE: 45739500 -124.163 237.161 -200.793 237.161 -606.741 327.398 -200.793 327.398 -1065.11 GPRESSURE: 45739500 -140.47 218.125 -178.255 169.404 -634.121 347.059 -53.0044 304.025 -961.941 PRESSAVG: 45739500 24.6526 -17.8263 6.92784 -17.8263 4.50099 -94.7462 6.92784 -94.7462 -17.3227 GPRESSAVG: 45739500 24.4841 -17.644 8.17735 -17.7759 3.61111 -94.4551 6.64846 -93.9766 -15.6524 TIMING: 45739500 CPU: 40670.8, 0.00847798/step Wall: 40670.8, 0.00847798/step, 10.0335 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45739500 1879.9247 10341.5499 6868.5997 89.5350 -67511.0134 -961.1874 0.0000 0.0000 21945.2904 -27347.3012 310.1200 -49292.5916 -27166.5393 310.7994 -598.6714 -578.8438 311785.8433 3.9436 4.1476 LDB: ============= START OF LOAD BALANCING ============== 40673.1 LDB: ============== END OF LOAD BALANCING =============== 40673.1 LDB: =============== DONE WITH MIGRATION ================ 40673.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40673.4 LDB: Largest compute 2936 load 0.039381 is 13.2% of average load 0.298178 LDB: Average compute 0.010228 is 3.4% of average load 0.298178 LDB: TIME 40673.4 LOAD: AVG 0.298178 MAX 0.327089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40673.4 LOAD: AVG 0.298178 MAX 0.327089 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40673.4 LOAD: AVG 0.298178 MAX 0.314396 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40673.4 LDB: =============== DONE WITH MIGRATION ================ 40673.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45740000 WRITING COORDINATES TO RESTART FILE AT STEP 45740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45740000 261.825 242.322 417.126 242.322 -212.937 -282.44 417.126 -282.44 -19.9707 GPRESSURE: 45740000 140.343 348.321 221.579 95.3671 44.3151 -227.275 231.038 -363.832 -27.9857 PRESSAVG: 45740000 -24.5472 42.8214 -40.5452 42.8214 16.7367 -92.6396 -40.5452 -92.6396 4.25351 GPRESSAVG: 45740000 -23.4318 43.8463 -41.4613 41.9815 16.6234 -92.5331 -40.8944 -91.8423 4.89249 TIMING: 45740000 CPU: 40675, 0.00846295/step Wall: 40675, 0.00846295/step, 10.0145 hours remaining, 3851.671875 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: 45740000 1869.1117 10247.1998 6881.6521 78.6304 -67860.9891 -583.3896 0.0000 0.0000 22050.8845 -27316.9002 311.6122 -49367.7847 -27150.0241 310.7764 9.6390 52.2241 310892.8780 -1.1857 -0.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45740000 PRESSURE: 45740500 251.822 242.546 -59.0595 242.546 455.265 -621.416 -59.0595 -621.416 819.562 GPRESSURE: 45740500 495.853 394.892 -174.145 181.189 370.897 -609.127 -206.405 -524.338 699.541 PRESSAVG: 45740500 1.86253 -30.6131 28.1625 -30.6131 16.2367 -44.0216 28.1625 -44.0216 -5.43732 GPRESSAVG: 45740500 1.1712 -30.2326 29.0363 -30.1438 17.9093 -47.1777 27.0558 -45.2339 -4.93998 TIMING: 45740500 CPU: 40679.3, 0.00841456/step Wall: 40679.3, 0.00841456/step, 9.95606 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45740500 1877.5066 10466.7712 6820.1807 97.7082 -67950.8234 -547.7800 0.0000 0.0000 22173.8923 -27062.5445 313.3505 -49236.4368 -26890.3657 310.7753 508.8832 522.0970 309729.6407 4.2206 4.7135 PRESSURE: 45741000 486.309 -357.733 -405.407 -357.733 15.6777 -107.6 -405.407 -107.6 -113.767 GPRESSURE: 45741000 475.047 -230.339 -293.521 -302.007 -43.3322 -152.205 -246.584 -139.294 72.4003 PRESSAVG: 45741000 -3.34754 -18.1924 -3.62184 -18.1924 -27.8709 -27.4867 -3.62184 -27.4867 21.9206 GPRESSAVG: 45741000 -3.71153 -16.8775 -3.82987 -18.8 -28.3651 -25.1684 -2.13002 -27.5371 24.3468 TIMING: 45741000 CPU: 40683.5, 0.00844392/step Wall: 40683.5, 0.00844392/step, 9.98962 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45741000 1877.7841 10269.0133 6818.7453 82.3374 -67577.2493 -661.8328 0.0000 0.0000 21915.8575 -27275.3444 309.7040 -49191.2019 -27109.9548 311.4415 129.4064 168.0383 310672.6437 -3.0993 -2.5766 LDB: ============= START OF LOAD BALANCING ============== 40686.6 LDB: ============== END OF LOAD BALANCING =============== 40686.6 LDB: =============== DONE WITH MIGRATION ================ 40686.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40686.9 LDB: Largest compute 2936 load 0.039485 is 13.3% of average load 0.297372 LDB: Average compute 0.010214 is 3.4% of average load 0.297372 LDB: TIME 40686.9 LOAD: AVG 0.297372 MAX 0.32027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40686.9 LOAD: AVG 0.297372 MAX 0.32027 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40686.9 LOAD: AVG 0.297372 MAX 0.313542 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40686.9 LDB: =============== DONE WITH MIGRATION ================ 40686.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45741500 -249.497 -16.2852 -147.993 -16.2852 168.733 -101.567 -147.993 -101.567 454.745 GPRESSURE: 45741500 -213.266 -91.7337 -57.7334 140.219 80.9991 -129.399 -129.287 -261.031 533.198 PRESSAVG: 45741500 -37.6189 -46.2543 16.2382 -46.2543 16.7176 -27.096 16.2382 -27.096 -10.4557 GPRESSAVG: 45741500 -38.6697 -47.5767 14.9784 -47.9556 18.2611 -28.6753 17.9088 -27.4287 -12.7436 TIMING: 45741500 CPU: 40687.7, 0.00847538/step Wall: 40687.7, 0.00847538/step, 10.0257 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45741500 1902.7383 10193.0012 6799.1755 81.8712 -67825.0767 -759.6059 0.0000 0.0000 22002.1980 -27605.6983 310.9242 -49607.8963 -27431.6074 309.7922 124.6604 133.6437 309978.9316 -10.4523 -11.0507 PRESSURE: 45742000 292.127 2.7129 -440.013 2.7129 831.552 -86.3802 -440.013 -86.3802 80.1162 GPRESSURE: 45742000 367.723 47.0967 -572.473 -31.3439 705.022 51.4552 -375.791 -120.098 129.776 PRESSAVG: 45742000 -59.7616 -64.8628 -29.2055 -64.8628 17.7022 -39.1259 -29.2055 -39.1259 -5.24719 GPRESSAVG: 45742000 -58.8858 -64.8956 -29.2529 -62.3695 18.1137 -39.2575 -30.4533 -39.6274 -7.45678 TIMING: 45742000 CPU: 40692, 0.00855549/step Wall: 40692, 0.0085555/step, 10.1193 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45742000 1854.6955 10234.0733 6780.0279 74.4342 -67981.9158 -572.9043 0.0000 0.0000 22004.5131 -27607.0761 310.9569 -49611.5892 -27432.7518 308.7812 401.2651 400.8404 311604.5427 -15.7689 -16.0763 PRESSURE: 45742500 -843.051 -197.36 -357.77 -197.36 -531.901 -199.185 -357.77 -199.185 -780.168 GPRESSURE: 45742500 -879.511 -215.576 -421.888 7.69118 -395.142 -97.6337 -251.628 -134.273 -816.592 PRESSAVG: 45742500 -18.0487 -12.2769 3.48733 -12.2769 41.2731 12.2619 3.48733 12.2619 -24.1357 GPRESSAVG: 45742500 -19.0055 -10.6476 3.26549 -13.6935 42.0514 12.5431 2.94884 11.9882 -22.5482 TIMING: 45742500 CPU: 40696.2, 0.00849309/step Wall: 40696.2, 0.00849308/step, 10.0443 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45742500 1907.0639 10359.2363 6794.3717 80.0367 -67587.7648 -738.0399 0.0000 0.0000 21843.0361 -27342.0599 308.6750 -49185.0960 -27165.8741 308.8869 -718.3734 -697.0815 312747.2941 -0.3037 0.1659 LDB: ============= START OF LOAD BALANCING ============== 40700.2 LDB: ============== END OF LOAD BALANCING =============== 40700.2 LDB: =============== DONE WITH MIGRATION ================ 40700.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40700.5 LDB: Largest compute 2936 load 0.040752 is 13.7% of average load 0.297608 LDB: Average compute 0.010241 is 3.4% of average load 0.297608 LDB: TIME 40700.5 LOAD: AVG 0.297608 MAX 0.320603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40700.5 LOAD: AVG 0.297608 MAX 0.320603 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40700.5 LOAD: AVG 0.297608 MAX 0.313635 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40700.5 LDB: =============== DONE WITH MIGRATION ================ 40700.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45743000 -235.238 42.3843 -13.1423 42.3843 282.44 -109.036 -13.1423 -109.036 354.511 GPRESSURE: 45743000 -146.276 134.937 33.8104 233.991 381.785 -59.0717 24.9152 116.162 283.146 PRESSAVG: 45743000 -27.2951 -21.5471 -9.13173 -21.5471 18.9531 73.3082 -9.13173 73.3082 -26.1822 GPRESSAVG: 45743000 -28.1356 -21.3359 -8.94042 -20.486 18.9628 72.4415 -11.6659 73.0045 -26.8366 TIMING: 45743000 CPU: 40700.5, 0.00848927/step Wall: 40700.5, 0.00848927/step, 10.0386 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45743000 1863.2000 10367.2956 6775.9940 74.6038 -67992.2364 -474.9088 0.0000 0.0000 21892.6166 -27493.4351 309.3756 -49386.0517 -27323.6236 309.5899 133.9046 172.8848 311581.4293 -11.5081 -12.0031 PRESSURE: 45743500 198.545 262.985 -45.5634 262.985 -350.128 -509.096 -45.5634 -509.096 9.95319 GPRESSURE: 45743500 104.954 113.091 -53.7674 111.804 -166.628 -459.482 -70.3616 -485.106 -53.9318 PRESSAVG: 45743500 25.1864 14.3536 -35.1878 14.3536 -18.8704 -18.6786 -35.1878 -18.6786 -0.503991 GPRESSAVG: 45743500 26.8529 15.4532 -35.5992 14.5421 -20.423 -17.3564 -34.2601 -21.1983 -1.62604 TIMING: 45743500 CPU: 40704.7, 0.00842964/step Wall: 40704.7, 0.00842964/step, 9.96688 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45743500 1819.6416 10296.1563 6816.2144 79.8606 -67975.4974 -676.0646 0.0000 0.0000 22003.3690 -27636.3201 310.9407 -49639.6891 -27451.1131 309.3373 -47.2099 -38.5353 310486.5159 1.9373 1.6013 PRESSURE: 45744000 -136.947 74.1352 -27.4843 74.1352 -95.5583 170.988 -27.4843 170.988 -139.976 GPRESSURE: 45744000 -68.7993 2.72462 121.947 115.396 -88.4949 -18.9063 -266.856 164.074 -114.77 PRESSAVG: 45744000 -47.6974 70.9075 -39.8299 70.9075 26.5016 57.2099 -39.8299 57.2099 -18.7612 GPRESSAVG: 45744000 -47.3035 71.5496 -42.0294 70.9128 27.7095 57.0049 -37.9885 60.713 -17.6207 TIMING: 45744000 CPU: 40708.9, 0.00844704/step Wall: 40708.9, 0.00844704/step, 9.98628 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45744000 1884.9521 10381.4508 6838.2494 86.2979 -68072.5631 -596.5628 0.0000 0.0000 21919.9418 -27558.2339 309.7618 -49478.1757 -27391.0008 309.3345 -124.1603 -90.6881 310303.9487 -13.3190 -12.4049 LDB: ============= START OF LOAD BALANCING ============== 40713.7 LDB: ============== END OF LOAD BALANCING =============== 40713.7 LDB: =============== DONE WITH MIGRATION ================ 40713.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40714 LDB: Largest compute 1466 load 0.036574 is 12.3% of average load 0.297820 LDB: Average compute 0.010235 is 3.4% of average load 0.297820 LDB: TIME 40714 LOAD: AVG 0.29782 MAX 0.32182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40714 LOAD: AVG 0.29782 MAX 0.32182 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40714 LOAD: AVG 0.29782 MAX 0.31415 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40714 LDB: =============== DONE WITH MIGRATION ================ 40714 Info: useSync: 1 useProxySync: 0 PRESSURE: 45744500 169.513 -151.009 -629.875 -151.009 221.467 46.4837 -629.875 46.4837 22.5452 GPRESSURE: 45744500 -67.1509 -233.287 -541.983 -368.096 453.005 58.8049 -446.019 37.9295 50.9845 PRESSAVG: 45744500 43.1107 18.4781 -64.9486 18.4781 5.48734 11.4869 -64.9486 11.4869 23.4896 GPRESSAVG: 45744500 45.0889 19.2913 -63.7329 16.0944 4.8668 12.1074 -65.2158 13.3168 23.7723 TIMING: 45744500 CPU: 40713.2, 0.00847199/step Wall: 40713.2, 0.00847199/step, 10.0146 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45744500 1903.7300 10447.1828 6831.1522 89.3797 -67796.1325 -660.8720 0.0000 0.0000 21829.0272 -27356.5326 308.4770 -49185.5598 -27192.1139 310.2207 137.8420 145.6129 310905.8208 24.0292 24.5760 WRITING COORDINATES TO DCD FILE AT STEP 45745000 WRITING COORDINATES TO RESTART FILE AT STEP 45745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45745000 131.427 -425.882 -154.286 -425.882 -55.455 48.3875 -154.286 48.3875 -12.0335 GPRESSURE: 45745000 88.3612 -283.167 -204.735 -424.423 110.941 -31.148 -256.67 -68.2022 -68.8644 PRESSAVG: 45745000 102.635 -22.602 13.3364 -22.602 12.6574 -53.5738 13.3364 -53.5738 12.6739 GPRESSAVG: 45745000 102.917 -21.0131 14.6617 -21.7334 12.4734 -55.1257 13.9994 -54.5461 13.8026 TIMING: 45745000 CPU: 40717.4, 0.00846923/step Wall: 40717.4, 0.00846924/step, 10.0102 hours remaining, 3851.671875 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: 45745000 1841.8872 10398.3449 6818.5628 76.7132 -67932.2143 -603.7194 0.0000 0.0000 21844.4552 -27555.9704 308.6950 -49400.4256 -27387.9367 309.5598 21.3129 43.4793 308556.9541 42.6553 43.0643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45745000 PRESSURE: 45745500 -532.57 291.27 159.43 291.27 -482.857 -378.304 159.43 -378.304 -61.9615 GPRESSURE: 45745500 -597.314 214.646 91.8145 332.963 -458.124 -552.376 122.892 -237.24 -46.641 PRESSAVG: 45745500 48.6045 7.03911 2.2641 7.03911 -34.3022 -8.18035 2.2641 -8.18035 -10.816 GPRESSAVG: 45745500 48.4692 5.47977 2.90727 7.39679 -36.5397 -9.07921 4.14687 -8.63363 -9.68806 TIMING: 45745500 CPU: 40721.6, 0.00848675/step Wall: 40721.6, 0.00848674/step, 10.0297 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45745500 1825.2203 10334.0382 6814.5856 85.9371 -67577.5855 -935.4195 0.0000 0.0000 21938.8042 -27514.4195 310.0283 -49453.2237 -27334.4741 309.1366 -359.1294 -367.3596 311000.2185 1.1621 0.7472 LDB: ============= START OF LOAD BALANCING ============== 40727.2 LDB: ============== END OF LOAD BALANCING =============== 40727.2 LDB: =============== DONE WITH MIGRATION ================ 40727.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40727.6 LDB: Largest compute 754 load 0.039731 is 13.3% of average load 0.298080 LDB: Average compute 0.010242 is 3.4% of average load 0.298080 LDB: TIME 40727.6 LOAD: AVG 0.29808 MAX 0.326499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40727.6 LOAD: AVG 0.29808 MAX 0.326499 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40727.6 LOAD: AVG 0.29808 MAX 0.314209 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40727.6 LDB: =============== DONE WITH MIGRATION ================ 40727.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45746000 -201.38 -35.1032 257.015 -35.1032 -142.436 291.058 257.015 291.058 -275.574 GPRESSURE: 45746000 -233.288 99.5521 216.398 72.002 15.5259 309.837 69.6186 185.766 -262.23 PRESSAVG: 45746000 3.11814 42.7671 7.45143 42.7671 23.3983 11.1699 7.45143 11.1699 0.0484286 GPRESSAVG: 45746000 4.10174 44.3435 8.32228 41.4833 25.9469 10.5637 6.61308 8.83586 0.461196 TIMING: 45746000 CPU: 40725.9, 0.00845623/step Wall: 40725.9, 0.00845623/step, 9.99245 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45746000 1840.5287 10420.9868 6806.8222 84.8205 -67800.8588 -719.9137 0.0000 0.0000 22063.6249 -27303.9895 311.7922 -49367.6144 -27132.8786 309.8817 -206.4636 -159.9975 310384.1607 8.8549 10.1700 PRESSURE: 45746500 -815.061 -33.477 -105.459 -33.477 -176.561 -125.114 -105.459 -125.114 -308.678 GPRESSURE: 45746500 -636.932 14.8751 47.635 29.577 -147.172 -172.787 -185.233 -134.487 -468.146 PRESSAVG: 45746500 19.2775 -34.959 18.2706 -34.959 -58.0808 -23.1877 18.2706 -23.1877 2.73071 GPRESSAVG: 45746500 21.4482 -36.1474 19.5559 -33.3457 -60.0385 -21.5991 20.9768 -22.2912 0.349356 TIMING: 45746500 CPU: 40730.1, 0.00840673/step Wall: 40730.1, 0.00840673/step, 9.93279 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45746500 1953.7581 10396.1397 6825.3781 88.0327 -67838.2891 -681.6340 0.0000 0.0000 21835.8970 -27420.7175 308.5741 -49256.6145 -27249.2501 309.9499 -433.4331 -417.4170 311711.6393 -12.0242 -12.7470 PRESSURE: 45747000 -89.3664 171.199 -197.343 171.199 -445.884 -184.653 -197.343 -184.653 -525.973 GPRESSURE: 45747000 -129.687 42.2898 -9.08424 29.2293 -361.853 -222.237 -212.189 89.101 -569.348 PRESSAVG: 45747000 8.04925 -56.6684 26.6329 -56.6684 -32.5589 -21.9138 26.6329 -21.9138 -18.3935 GPRESSAVG: 45747000 7.56395 -55.1785 27.6003 -54.0305 -33.7331 -20.4672 27.835 -21.9896 -16.6903 TIMING: 45747000 CPU: 40734.3, 0.00837134/step Wall: 40734.3, 0.00837134/step, 9.88981 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45747000 1948.0824 10344.4606 6868.9357 83.4045 -68336.8855 -501.8689 0.0000 0.0000 21978.5011 -27615.3700 310.5893 -49593.8711 -27441.0677 309.5843 -353.7412 -353.6291 310365.8022 -14.3010 -14.2865 PRESSURE: 45747500 -172.556 226.35 -35.952 226.35 344.393 308.26 -35.952 308.26 372.422 GPRESSURE: 45747500 -108.559 197.891 -9.4142 75.0311 269.85 254.666 42.4819 246.427 386.203 PRESSAVG: 45747500 123.864 -44.4218 34.2623 -44.4218 -55.1354 -1.79446 34.2623 -1.79446 -17.9076 GPRESSAVG: 45747500 123.711 -44.4979 34.3056 -43.3567 -54.9728 -1.96807 35.2986 -3.22282 -17.006 TIMING: 45747500 CPU: 40738.4, 0.00837503/step Wall: 40738.4, 0.00837503/step, 9.89301 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45747500 1851.7051 10366.7160 6850.1259 81.8840 -67841.4624 -619.0983 0.0000 0.0000 21856.5433 -27453.5864 308.8658 -49310.1297 -27270.5680 310.1919 181.4193 182.4979 310177.6665 16.9403 17.2439 LDB: ============= START OF LOAD BALANCING ============== 40740.7 LDB: ============== END OF LOAD BALANCING =============== 40740.7 LDB: =============== DONE WITH MIGRATION ================ 40740.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40741 LDB: Largest compute 1114 load 0.039699 is 13.4% of average load 0.297240 LDB: Average compute 0.010218 is 3.4% of average load 0.297240 LDB: TIME 40741 LOAD: AVG 0.29724 MAX 0.319771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40741 LOAD: AVG 0.29724 MAX 0.319771 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40741 LOAD: AVG 0.29724 MAX 0.312981 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40741 LDB: =============== DONE WITH MIGRATION ================ 40741 Info: useSync: 1 useProxySync: 0 PRESSURE: 45748000 -192.302 33.1674 85.3139 33.1674 -164.681 172.894 85.3139 172.894 -554.893 GPRESSURE: 45748000 -113.291 -145.773 -22.3625 23.6805 -36.0831 123.118 142.509 241.606 -715.601 PRESSAVG: 45748000 91.7973 -1.1692 -22.1621 -1.1692 -69.3201 30.9688 -22.1621 30.9688 -7.7093 GPRESSAVG: 45748000 90.3607 1.33473 -20.7275 -0.157696 -67.8429 29.4513 -20.3098 32.6511 -8.17185 TIMING: 45748000 CPU: 40742.7, 0.00843797/step Wall: 40742.7, 0.00843797/step, 9.96618 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45748000 1932.1352 10427.2474 6855.9349 84.9684 -67923.3736 -645.4508 0.0000 0.0000 21931.5004 -27337.0381 309.9251 -49268.5385 -27163.3492 309.7801 -303.9583 -288.3250 310157.2114 4.9227 4.7820 PRESSURE: 45748500 -36.4986 -139.618 -373.111 -139.618 -115.507 -99.3945 -373.111 -99.3945 14.8809 GPRESSURE: 45748500 27.5308 -273.431 -290.928 -22.0432 -79.5814 -165.057 -417.682 -68.3455 -22.6737 PRESSAVG: 45748500 55.9277 -33.4748 57.8305 -33.4748 -26.8933 -19.9446 57.8305 -19.9446 4.52082 GPRESSAVG: 45748500 56.4363 -33.1945 55.8187 -34.1967 -28.3135 -17.4226 56.644 -20.0709 5.35804 TIMING: 45748500 CPU: 40746.9, 0.00845337/step Wall: 40746.9, 0.00845337/step, 9.98319 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45748500 1883.6874 10368.1541 6748.3693 95.7437 -67691.7076 -574.1681 0.0000 0.0000 22009.1147 -27160.8066 311.0219 -49169.9212 -26990.2309 310.3911 -45.7084 -24.9081 311530.3868 11.1851 11.1603 PRESSURE: 45749000 352.14 42.5249 423.779 42.5249 720.468 204.446 423.779 204.446 228.612 GPRESSURE: 45749000 279.65 264.569 240.979 -94.3509 555.185 326.877 0.937716 -46.7596 481.473 PRESSAVG: 45749000 76.6293 -1.08446 22.8582 -1.08446 -59.4986 9.29964 22.8582 9.29964 -10.1131 GPRESSAVG: 45749000 74.8818 0.820982 22.8286 0.28426 -59.0094 8.01769 22.6301 9.47532 -10.2863 TIMING: 45749000 CPU: 40751.1, 0.00843807/step Wall: 40751.1, 0.00843807/step, 9.96395 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45749000 1837.1168 10402.5280 6813.9132 78.0412 -67749.7938 -595.4282 0.0000 0.0000 21868.3205 -27345.3024 309.0323 -49213.6229 -27180.6009 309.8381 433.7398 438.7690 310812.3878 2.3392 1.8620 LDB: ============= START OF LOAD BALANCING ============== 40754.2 LDB: ============== END OF LOAD BALANCING =============== 40754.2 LDB: =============== DONE WITH MIGRATION ================ 40754.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40754.5 LDB: Largest compute 2951 load 0.040709 is 13.7% of average load 0.296994 LDB: Average compute 0.010205 is 3.4% of average load 0.296994 LDB: TIME 40754.5 LOAD: AVG 0.296994 MAX 0.318667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40754.5 LOAD: AVG 0.296994 MAX 0.318667 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40754.5 LOAD: AVG 0.296994 MAX 0.312908 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40754.5 LDB: =============== DONE WITH MIGRATION ================ 40754.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45749500 215.423 20.7489 289.264 20.7489 -201.601 -3.57609 289.264 -3.57609 -527.302 GPRESSURE: 45749500 118.185 20.3923 230.246 -53.5735 -66.6322 -69.575 225.184 -79.3083 -511.752 PRESSAVG: 45749500 57.5534 -1.56109 -33.1969 -1.56109 -37.7915 47.8711 -33.1969 47.8711 3.41855 GPRESSAVG: 45749500 55.045 -2.78189 -33.1556 -3.18611 -37.0977 45.9282 -35.6025 46.1798 3.69226 TIMING: 45749500 CPU: 40755.3, 0.00839177/step Wall: 40755.3, 0.00839177/step, 9.90812 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45749500 1870.8397 10343.5627 6876.9766 75.8637 -67564.4087 -728.3524 0.0000 0.0000 22056.1889 -27069.3294 311.6871 -49125.5184 -26891.5524 310.5817 -171.1599 -153.3996 312576.7453 7.7268 7.2132 WRITING COORDINATES TO DCD FILE AT STEP 45750000 WRITING COORDINATES TO RESTART FILE AT STEP 45750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45750000 572.724 -239.258 89.2004 -239.258 30.3722 259.927 89.2004 259.927 621.618 GPRESSURE: 45750000 501.986 -53.7757 135.704 -399.876 55.0093 406.637 -29.6176 225.858 713.213 PRESSAVG: 45750000 18.8281 -24.8315 4.11502 -24.8315 -12.6361 19.912 4.11502 19.912 15.0612 GPRESSAVG: 45750000 17.4181 -22.6903 3.89875 -25.7391 -12.4539 18.9896 5.37877 22.4046 14.7241 TIMING: 45750000 CPU: 40759.5, 0.00840427/step Wall: 40759.5, 0.00840427/step, 9.92171 hours remaining, 3851.671875 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: 45750000 1826.6283 10323.0998 6841.8935 90.8726 -67903.4202 -444.9689 0.0000 0.0000 21949.3065 -27316.5884 310.1767 -49265.8949 -27154.2298 311.1963 408.2382 423.4027 311646.4278 7.0844 6.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45750000 PRESSURE: 45750500 618.209 -226.023 475.991 -226.023 -40.9322 525.442 475.991 525.442 359.257 GPRESSURE: 45750500 667.164 -97.9009 467.958 -11.5072 65.6335 511.143 380.355 348.451 189.257 PRESSAVG: 45750500 -60.6086 -11.8936 -27.9522 -11.8936 26.0537 94.4249 -27.9522 94.4249 -18.0985 GPRESSAVG: 45750500 -59.3484 -13.911 -27.8393 -10.1048 26.1621 97.5837 -26.808 95.4232 -18.9905 TIMING: 45750500 CPU: 40763.7, 0.00838548/step Wall: 40763.7, 0.00838548/step, 9.89836 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45750500 1881.1250 10347.6845 6881.7607 84.1314 -68191.6837 -223.8539 0.0000 0.0000 21925.2480 -27295.5880 309.8368 -49220.8360 -27119.3852 310.1284 312.1783 307.3516 312832.7987 -17.5511 -17.3922 LDB: ============= START OF LOAD BALANCING ============== 40767.6 LDB: ============== END OF LOAD BALANCING =============== 40767.6 LDB: =============== DONE WITH MIGRATION ================ 40767.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40767.9 LDB: Largest compute 1074 load 0.038347 is 12.9% of average load 0.296447 LDB: Average compute 0.010175 is 3.4% of average load 0.296447 LDB: TIME 40767.9 LOAD: AVG 0.296447 MAX 0.314748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40767.9 LOAD: AVG 0.296447 MAX 0.314748 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40767.9 LOAD: AVG 0.296447 MAX 0.312388 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40767.9 LDB: =============== DONE WITH MIGRATION ================ 40767.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45751000 190.398 -52.2202 130.471 -52.2202 218.438 605.401 130.471 605.401 134.552 GPRESSURE: 45751000 221.599 53.3205 31.9627 28.4983 164.752 311.962 319.68 501.267 152.899 PRESSAVG: 45751000 74.56 0.641182 -56.1875 0.641182 -27.1408 -38.3786 -56.1875 -38.3786 25.4116 GPRESSAVG: 45751000 75.2072 1.83479 -56.5655 -1.92645 -26.7423 -37.391 -53.6994 -40.8082 26.306 TIMING: 45751000 CPU: 40767.9, 0.00835533/step Wall: 40767.9, 0.00835533/step, 9.86162 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45751000 1860.4466 10204.9719 6823.3337 95.0440 -68083.1355 -462.8621 0.0000 0.0000 21773.7184 -27788.4830 307.6954 -49562.2014 -27623.2772 307.6417 181.1294 179.7499 311344.4980 24.2769 24.9236 PRESSURE: 45751500 588.116 154.997 -369.806 154.997 -174.497 -244.742 -369.806 -244.742 348.647 GPRESSURE: 45751500 619.883 70.4314 -122.602 162.931 -242.888 -320.635 -297.59 -431.327 398.872 PRESSAVG: 45751500 -10.9721 80.3098 -14.6956 80.3098 -48.2742 9.64448 -14.6956 9.64448 26.2565 GPRESSAVG: 45751500 -12.3985 77.7254 -14.8764 82.035 -48.8598 9.49881 -15.6136 12.6214 26.0778 TIMING: 45751500 CPU: 40772.1, 0.00840086/step Wall: 40772.1, 0.00840086/step, 9.91418 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45751500 1837.4068 10376.5183 6851.7728 77.7013 -67783.2846 -622.1295 0.0000 0.0000 21972.3027 -27289.7123 310.5017 -49262.0150 -27117.3945 308.7022 254.0890 258.6224 311178.2381 -10.9966 -11.7268 PRESSURE: 45752000 182.807 380.965 -86.0126 380.965 -96.4616 -126.139 -86.0126 -126.139 -122.276 GPRESSURE: 45752000 272.713 428.987 4.18928 150.71 -135.602 92.5201 44.0494 -273.124 -30.9682 PRESSAVG: 45752000 36.6716 47.4884 -49.4199 47.4884 31.5494 -63.5377 -49.4199 -63.5377 12.798 GPRESSAVG: 45752000 39.1176 46.8807 -48.9699 44.2549 29.5221 -62.7572 -48.6789 -66.0542 13.2522 TIMING: 45752000 CPU: 40776.3, 0.00845886/step Wall: 40776.3, 0.00845886/step, 9.98145 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45752000 1880.9304 10128.3846 6792.0952 92.6251 -67930.4529 -499.7945 0.0000 0.0000 21770.6896 -27765.5225 307.6526 -49536.2121 -27601.9171 309.6328 -11.9769 35.3809 311675.3911 27.0064 27.2973 LDB: ============= START OF LOAD BALANCING ============== 40781.1 LDB: ============== END OF LOAD BALANCING =============== 40781.1 LDB: =============== DONE WITH MIGRATION ================ 40781.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40781.4 LDB: Largest compute 952 load 0.038735 is 13.0% of average load 0.297381 LDB: Average compute 0.010223 is 3.4% of average load 0.297381 LDB: TIME 40781.4 LOAD: AVG 0.297381 MAX 0.32132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40781.4 LOAD: AVG 0.297381 MAX 0.32132 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40781.4 LOAD: AVG 0.297381 MAX 0.313659 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40781.4 LDB: =============== DONE WITH MIGRATION ================ 40781.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45752500 301.788 -38.9906 68.8023 -38.9906 520.694 79.9317 68.8023 79.9317 -182.171 GPRESSURE: 45752500 428.304 188.162 -178.658 70.0777 394.546 21.024 -54.0836 195.471 -190.907 PRESSAVG: 45752500 -10.0257 -54.7133 -24.5366 -54.7133 -19.2287 -24.6382 -24.5366 -24.6382 13.7946 GPRESSAVG: 45752500 -12.0059 -55.5983 -25.1901 -53.4515 -21.3268 -26.9079 -25.165 -26.2619 12.8555 TIMING: 45752500 CPU: 40780.5, 0.00846655/step Wall: 40780.5, 0.00846655/step, 9.98935 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45752500 1862.2277 10227.7034 6784.9330 84.2594 -67880.1436 -579.5311 0.0000 0.0000 21930.1772 -27570.3742 309.9064 -49500.5514 -27397.2547 308.3418 213.4369 210.6475 309891.3223 -5.1533 -6.8258 PRESSURE: 45753000 -41.8211 261.059 103.428 261.059 324.005 -117.682 103.428 -117.682 208.673 GPRESSURE: 45753000 -63.9226 238.335 161.742 230.472 314.803 -65.426 148.668 -229.879 240.181 PRESSAVG: 45753000 -11.2604 -50.6587 -80.6151 -50.6587 -27.3107 -78.8015 -80.6151 -78.8015 27.9483 GPRESSAVG: 45753000 -11.0726 -50.3218 -80.6473 -51.3271 -27.5051 -77.649 -82.5801 -79.3322 27.6593 TIMING: 45753000 CPU: 40784.7, 0.00838148/step Wall: 40784.7, 0.00838148/step, 9.88781 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45753000 1878.2113 10222.1666 6830.5773 86.5514 -67873.8940 -637.3295 0.0000 0.0000 21983.3986 -27510.3184 310.6585 -49493.7169 -27337.2804 308.7264 163.6189 163.6874 309411.6139 -3.5409 -3.6394 PRESSURE: 45753500 -775.499 355.418 17.8179 355.418 -475.41 -294.427 17.8179 -294.427 189.857 GPRESSURE: 45753500 -623.718 258.341 167.017 139.636 -402.624 -299.471 -65.7757 -106.149 19.3036 PRESSAVG: 45753500 -41.767 -13.7393 -38.5725 -13.7393 23.8382 4.15927 -38.5725 4.15927 22.2132 GPRESSAVG: 45753500 -42.2533 -12.7802 -38.112 -12.2694 26.3203 4.86391 -37.4394 2.64399 20.653 TIMING: 45753500 CPU: 40788.9, 0.00838685/step Wall: 40788.9, 0.00838685/step, 9.89299 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45753500 1865.4646 10410.3325 6818.9525 81.1751 -67799.7019 -822.9870 0.0000 0.0000 21695.0073 -27751.7570 306.5831 -49446.7643 -27578.5723 308.7473 -353.6838 -335.6796 310642.5252 1.4281 1.5733 LDB: ============= START OF LOAD BALANCING ============== 40794.5 LDB: ============== END OF LOAD BALANCING =============== 40794.5 LDB: =============== DONE WITH MIGRATION ================ 40794.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40794.9 LDB: Largest compute 1844 load 0.037294 is 12.5% of average load 0.297259 LDB: Average compute 0.010218 is 3.4% of average load 0.297259 LDB: TIME 40794.9 LOAD: AVG 0.297259 MAX 0.318736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40794.9 LOAD: AVG 0.297259 MAX 0.318736 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40794.9 LOAD: AVG 0.297259 MAX 0.313267 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40794.9 LDB: =============== DONE WITH MIGRATION ================ 40794.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45754000 -485.079 -48.3523 -174.626 -48.3523 -1241.75 -181.762 -174.626 -181.762 6.78682 GPRESSURE: 45754000 -371.025 -78.4124 -30.1845 -40.1087 -1124.69 -175.661 -80.206 -90.5695 -112.804 PRESSAVG: 45754000 -26.1129 7.3956 -20.1529 7.3956 -20.9481 -71.0464 -20.1529 -71.0464 12.4064 GPRESSAVG: 45754000 -26.4437 6.54829 -18.8159 6.90665 -20.1674 -70.6296 -20.8538 -70.9943 11.9694 TIMING: 45754000 CPU: 40793.1, 0.0084395/step Wall: 40793.1, 0.0084395/step, 9.95392 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45754000 1897.6967 10355.2369 6797.4822 80.1978 -68033.2509 -578.0695 0.0000 0.0000 21854.3802 -27626.3266 308.8353 -49480.7068 -27450.2413 308.8934 -573.3479 -536.1723 310519.6956 -11.5515 -11.5472 PRESSURE: 45754500 11.3516 -59.8252 -38.4017 -59.8252 -188.96 -65.1936 -38.4017 -65.1936 -286.275 GPRESSURE: 45754500 145.806 -44.806 -176.711 35.4115 -33.6883 -162.164 217.817 -25.9801 -496.244 PRESSAVG: 45754500 60.3181 -54.4217 -8.28848 -54.4217 -2.3312 -54.5405 -8.28848 -54.5405 28.9459 GPRESSAVG: 45754500 61.3955 -54.5118 -8.59826 -56.767 -3.71844 -54.1904 -9.55603 -52.8921 28.7765 TIMING: 45754500 CPU: 40797.3, 0.00838498/step Wall: 40797.3, 0.00838498/step, 9.88845 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45754500 1913.5463 10263.8447 6869.5100 72.3916 -68000.8867 -552.4233 0.0000 0.0000 21985.9994 -27448.0180 310.6953 -49434.0174 -27278.5605 310.3565 -154.6278 -128.0421 309346.1086 28.9776 28.8179 PRESSURE: 45755000 -350.247 -655.125 -221.637 -655.125 46.4267 -17.5952 -221.637 -17.5952 457.507 GPRESSURE: 45755000 -358.568 -832.915 -209.02 -612.562 117.096 30.6721 -41.5527 -174.303 421.98 PRESSAVG: 45755000 80.7824 -45.0648 -8.86809 -45.0648 -28.4213 -65.0695 -8.86809 -65.0695 23.707 GPRESSAVG: 45755000 80.4696 -44.1276 -9.43017 -45.5351 -27.0682 -65.0301 -8.64967 -66.4549 23.7832 TIMING: 45755000 CPU: 40801.5, 0.00842344/step Wall: 40801.5, 0.00842344/step, 9.93264 hours remaining, 3851.671875 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: 45755000 1860.6765 10419.9346 6792.2352 85.5237 -67964.9684 -437.9136 0.0000 0.0000 21874.1639 -27370.3481 309.1149 -49244.5120 -27201.7507 310.5895 51.2288 60.1692 310333.5404 25.3560 25.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45755000 WRITING COORDINATES TO DCD FILE AT STEP 45755000 WRITING COORDINATES TO RESTART FILE AT STEP 45755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45755500 -784.877 460.112 23.4454 460.112 -343.983 22.9782 23.4454 22.9782 109.993 GPRESSURE: 45755500 -776.664 409.656 66.8118 284.574 -256.92 -62.6693 -7.23341 -4.01166 25.4611 PRESSAVG: 45755500 -51.0099 16.5424 -34.5202 16.5424 -27.1543 8.30937 -34.5202 8.30937 -12.1622 GPRESSAVG: 45755500 -51.9801 15.4347 -36.1269 16.6844 -28.3567 6.52805 -35.7123 8.82183 -13.9135 TIMING: 45755500 CPU: 40805.8, 0.00841893/step Wall: 40805.8, 0.00841894/step, 9.92616 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45755500 1803.2224 10253.4862 6843.0341 80.5456 -67680.0823 -742.0513 0.0000 0.0000 21930.8926 -27510.9529 309.9165 -49441.8454 -27329.7493 309.8937 -339.6224 -336.0410 310834.8977 -30.1088 -31.4168 LDB: ============= START OF LOAD BALANCING ============== 40808 LDB: ============== END OF LOAD BALANCING =============== 40808 LDB: =============== DONE WITH MIGRATION ================ 40808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40808.3 LDB: Largest compute 3258 load 0.039136 is 13.1% of average load 0.297853 LDB: Average compute 0.010221 is 3.4% of average load 0.297853 LDB: TIME 40808.3 LOAD: AVG 0.297853 MAX 0.315633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40808.3 LOAD: AVG 0.297853 MAX 0.315633 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40808.3 LOAD: AVG 0.297853 MAX 0.313807 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40808.3 LDB: =============== DONE WITH MIGRATION ================ 40808.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45756000 -356.232 61.4489 -161.165 61.4489 -94.1945 191.417 -161.165 191.417 -494.279 GPRESSURE: 45756000 -363.079 78.8077 -137.89 118.771 -25.0533 267.113 16.812 235.699 -557.822 PRESSAVG: 45756000 -50.6175 -8.19679 24.7274 -8.19679 -24.2621 56.0929 24.7274 56.0929 -6.75217 GPRESSAVG: 45756000 -51.2345 -6.50976 25.7056 -9.20718 -24.1728 54.3303 24.4839 54.6552 -6.38409 TIMING: 45756000 CPU: 40810, 0.0084568/step Wall: 40810, 0.0084568/step, 9.96963 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45756000 1830.9780 10329.5645 6835.5627 86.5853 -67583.8570 -699.0314 0.0000 0.0000 21881.2277 -27318.9702 309.2147 -49200.1980 -27145.4511 309.6436 -314.9016 -315.3182 310952.9796 -27.2106 -27.2638 PRESSURE: 45756500 288.716 -57.7887 -105.478 -57.7887 98.9085 109.874 -105.478 109.874 -93.2787 GPRESSURE: 45756500 333.345 253.367 14.7129 33.3253 49.0059 50.9676 -68.1584 38.1992 31.2814 PRESSAVG: 45756500 57.7504 18.5951 -22.8297 18.5951 -50.5192 54.1455 -22.8297 54.1455 -13.9388 GPRESSAVG: 45756500 57.022 16.0296 -23.4126 21.3241 -53.1628 53.7252 -24.3519 53.4192 -13.3998 TIMING: 45756500 CPU: 40814.2, 0.00840291/step Wall: 40814.2, 0.00840291/step, 9.90493 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45756500 1901.9300 10380.2767 6843.6047 81.6936 -67731.0183 -715.2554 0.0000 0.0000 21900.2163 -27338.5525 309.4830 -49238.7688 -27165.2754 311.0956 98.1154 137.8776 310829.0826 -2.2358 -3.1802 PRESSURE: 45757000 95.281 -221.08 -261.126 -221.08 256.076 301.824 -261.126 301.824 417.703 GPRESSURE: 45757000 9.21097 -124.752 -226.929 -65.3756 441.327 289.094 -231.173 330.269 416.132 PRESSAVG: 45757000 11.8021 -26.2801 -13.4484 -26.2801 -34.6473 75.6369 -13.4484 75.6369 -0.0956277 GPRESSAVG: 45757000 12.5077 -26.4419 -12.9989 -24.1899 -32.3767 75.7231 -13.9454 75.5453 -1.697 TIMING: 45757000 CPU: 40818.4, 0.00844211/step Wall: 40818.4, 0.00844211/step, 9.94997 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45757000 1876.1862 10284.3120 6887.4835 85.7533 -68124.6774 -544.0366 0.0000 0.0000 21964.0776 -27570.9015 310.3855 -49534.9791 -27401.3284 309.4068 256.3532 288.8899 310145.8265 -7.6469 -7.1887 LDB: ============= START OF LOAD BALANCING ============== 40821.5 LDB: ============== END OF LOAD BALANCING =============== 40821.5 LDB: =============== DONE WITH MIGRATION ================ 40821.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40821.8 LDB: Largest compute 3186 load 0.040141 is 13.5% of average load 0.297357 LDB: Average compute 0.010208 is 3.4% of average load 0.297357 LDB: TIME 40821.8 LOAD: AVG 0.297357 MAX 0.318192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40821.8 LOAD: AVG 0.297357 MAX 0.318192 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40821.8 LOAD: AVG 0.297357 MAX 0.313337 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40821.8 LDB: =============== DONE WITH MIGRATION ================ 40821.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45757500 -85.248 93.4013 -85.6474 93.4013 824.63 108.061 -85.6474 108.061 -218.591 GPRESSURE: 45757500 73.8429 152.637 32.8742 260.293 618.249 136.642 126.99 100.291 -168.082 PRESSAVG: 45757500 -28.5972 9.35498 -32.8174 9.35498 81.8629 61.1752 -32.8174 61.1752 -25.5751 GPRESSAVG: 45757500 -27.8221 9.10797 -34.3181 10.0163 79.6038 61.7558 -30.1397 64.2201 -27.2939 TIMING: 45757500 CPU: 40822.6, 0.00845234/step Wall: 40822.6, 0.00845234/step, 9.96085 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45757500 1899.0166 10348.9720 6850.7085 84.1271 -68189.9431 -547.6073 0.0000 0.0000 22010.1126 -27544.6138 311.0360 -49554.7263 -27378.4410 309.0516 173.5971 174.6702 309591.2372 9.2302 8.1626 PRESSURE: 45758000 466.01 -222.169 77.4536 -222.169 -369.03 203.698 77.4536 203.698 -340.854 GPRESSURE: 45758000 397.966 -281.841 56.7428 -399.078 -283.281 220.386 266.349 124.33 -334.841 PRESSAVG: 45758000 37.1496 26.549 -14.2023 26.549 -22.1293 20.1015 -14.2023 20.1015 -0.162907 GPRESSAVG: 45758000 34.6259 26.9494 -14.7894 23.9751 -22.7332 21.0161 -12.777 19.1294 1.73542 TIMING: 45758000 CPU: 40826.9, 0.00845863/step Wall: 40826.9, 0.00845863/step, 9.96708 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45758000 1892.7830 10389.5899 6849.5654 79.8245 -67938.5225 -696.6160 0.0000 0.0000 21867.4284 -27555.9472 309.0197 -49423.3756 -27393.1213 309.2356 -81.2914 -73.3853 311457.1707 4.9525 4.5427 PRESSURE: 45758500 30.7489 -41.8824 -352.433 -41.8824 -572.232 449.347 -352.433 449.347 -35.5419 GPRESSURE: 45758500 -120.834 -1.93594 -139.657 -119.798 -347.818 444.635 -406.587 166.338 -48.1996 PRESSAVG: 45758500 54.453 -45.5976 4.17602 -45.5976 12.1797 67.8646 4.17602 67.8646 19.4479 GPRESSAVG: 45758500 53.5829 -46.5836 6.13661 -45.4401 11.4974 67.6181 4.09411 67.0992 17.9723 TIMING: 45758500 CPU: 40831.1, 0.00841848/step Wall: 40831.1, 0.00841848/step, 9.91861 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45758500 1911.5328 10254.5017 6904.5714 75.2163 -67707.1490 -862.9677 0.0000 0.0000 21787.8828 -27636.4118 307.8956 -49424.2946 -27459.0818 308.4972 -192.3415 -172.2837 311031.8239 28.6936 27.6842 LDB: ============= START OF LOAD BALANCING ============== 40835 LDB: ============== END OF LOAD BALANCING =============== 40835 LDB: =============== DONE WITH MIGRATION ================ 40835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40835.3 LDB: Largest compute 132 load 0.039034 is 13.1% of average load 0.297834 LDB: Average compute 0.010213 is 3.4% of average load 0.297834 LDB: TIME 40835.3 LOAD: AVG 0.297834 MAX 0.327017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40835.3 LOAD: AVG 0.297834 MAX 0.327017 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40835.3 LOAD: AVG 0.297834 MAX 0.313844 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40835.3 LDB: =============== DONE WITH MIGRATION ================ 40835.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45759000 237.278 67.4558 146.409 67.4558 456.46 79.9503 146.409 79.9503 431.283 GPRESSURE: 45759000 346.576 41.5191 133.257 44.9327 371.483 167.966 176.613 -236.262 363.311 PRESSAVG: 45759000 14.6998 -3.05774 14.2727 -3.05774 42.8616 29.0186 14.2727 29.0186 4.5688 GPRESSAVG: 45759000 13.6524 -3.16325 16.3222 -3.60883 42.9484 27.525 13.5863 26.8486 5.92055 TIMING: 45759000 CPU: 40835.3, 0.00842695/step Wall: 40835.3, 0.00842695/step, 9.92742 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45759000 1827.7178 10376.8121 6838.9799 93.2039 -68020.2072 -507.7967 0.0000 0.0000 21822.4887 -27568.8016 308.3846 -49391.2903 -27398.1756 309.1652 375.0072 360.4569 310726.2198 20.7101 20.8404 PRESSURE: 45759500 -176.664 183.309 59.7804 183.309 -324.487 303.459 59.7804 303.459 58.3175 GPRESSURE: 45759500 -109.018 91.7235 132.116 242.352 -381.56 175.687 82.8006 99.84 65.8446 PRESSAVG: 45759500 -9.76821 -24.4405 -31.2884 -24.4405 -19.4026 -21.1493 -31.2884 -21.1493 -31.4937 GPRESSAVG: 45759500 -8.9714 -25.8531 -30.6033 -23.4822 -19.202 -21.3 -31.8432 -20.333 -30.1048 TIMING: 45759500 CPU: 40839.5, 0.00839647/step Wall: 40839.5, 0.00839647/step, 9.89034 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45759500 1872.7179 10433.0528 6854.4215 89.0492 -67495.7935 -827.7696 0.0000 0.0000 21902.1222 -27172.1994 309.5099 -49074.3217 -26997.3525 310.0899 -147.6111 -141.5777 311170.1843 -20.2215 -19.4260 WRITING COORDINATES TO DCD FILE AT STEP 45760000 WRITING COORDINATES TO RESTART FILE AT STEP 45760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45760000 -253.464 -275.436 -1.93813 -275.436 -465.653 -75.9033 -1.93813 -75.9033 -89.6 GPRESSURE: 45760000 -107.098 -263.455 213.136 -227.423 -504.532 155.717 92.9147 -219.624 -158.475 PRESSAVG: 45760000 5.86499 24.0411 -22.7093 24.0411 -42.871 -4.03022 -22.7093 -4.03022 -10.532 GPRESSAVG: 45760000 5.98512 25.6217 -24.0611 23.3935 -44.0135 -2.36499 -22.8812 -5.94776 -9.92078 TIMING: 45760000 CPU: 40843.8, 0.00867177/step Wall: 40843.8, 0.00867177/step, 10.2134 hours remaining, 3851.671875 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: 45760000 1908.4142 10440.1433 6855.2978 85.8600 -67405.5144 -840.7544 0.0000 0.0000 22022.8071 -26933.7463 311.2154 -48956.5534 -26762.2571 310.9251 -269.5721 -256.7019 311528.6418 -15.8460 -15.9830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45760000 LDB: ============= START OF LOAD BALANCING ============== 40848.6 LDB: ============== END OF LOAD BALANCING =============== 40848.6 LDB: =============== DONE WITH MIGRATION ================ 40848.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40848.9 LDB: Largest compute 134 load 0.036840 is 12.4% of average load 0.296192 LDB: Average compute 0.010161 is 3.4% of average load 0.296192 LDB: TIME 40848.9 LOAD: AVG 0.296192 MAX 0.322589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40848.9 LOAD: AVG 0.296192 MAX 0.322589 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40848.9 LOAD: AVG 0.296192 MAX 0.31242 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40848.9 LDB: =============== DONE WITH MIGRATION ================ 40848.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45760500 -172.768 268.304 70.9408 268.304 -285.854 -269.076 70.9408 -269.076 -232.13 GPRESSURE: 45760500 -266.22 404.851 -32.6059 107.336 -40.8309 -244.026 85.0566 -233.983 -331.257 PRESSAVG: 45760500 23.5444 40.5837 -0.168432 40.5837 -19.4417 -54.0636 -0.168432 -54.0636 -20.4154 GPRESSAVG: 45760500 24.4939 40.403 -0.510523 40.2842 -19.7369 -55.4707 -0.28255 -53.0513 -21.1927 TIMING: 45760500 CPU: 40848, 0.00842468/step Wall: 40848, 0.00842468/step, 9.92123 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45760500 1890.3319 10310.2756 6902.3281 91.9418 -67746.3180 -663.8551 0.0000 0.0000 22203.4376 -27011.8582 313.7680 -49215.2958 -26845.5326 312.3594 -230.2506 -212.7691 312493.4987 -5.4376 -5.4786 PRESSURE: 45761000 -116.06 -468.657 -200.093 -468.657 387.675 133.185 -200.093 133.185 356.472 GPRESSURE: 45761000 -35.916 -421.239 -265.901 -605.64 562.882 120.934 -200.323 35.5535 65.7933 PRESSAVG: 45761000 -98.8859 -75.9981 70.6799 -75.9981 72.6209 -116.586 70.6799 -116.586 -13.6379 GPRESSAVG: 45761000 -98.4653 -77.8802 71.3439 -76.4144 74.157 -117.592 70.7604 -115.088 -12.1503 TIMING: 45761000 CPU: 40852.2, 0.00837724/step Wall: 40852.2, 0.00837724/step, 9.8642 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45761000 1877.0838 10486.6464 6873.2504 67.8834 -67824.6599 -656.9430 0.0000 0.0000 22007.7464 -27168.9926 311.0026 -49176.7390 -26997.4387 310.9442 209.3621 197.5865 310656.4082 -13.3010 -12.1529 PRESSURE: 45761500 294.315 -364.257 -292.313 -364.257 -253.73 337.273 -292.313 337.273 -70.7543 GPRESSURE: 45761500 215.328 -394.178 -401.436 -235.499 105.007 148.533 -313.098 440.11 -222.893 PRESSAVG: 45761500 -29.6065 -91.1705 11.4279 -91.1705 28.0262 -5.3614 11.4279 -5.3614 -8.41821 GPRESSAVG: 45761500 -27.442 -91.0972 10.2386 -90.9338 26.517 -6.17113 10.6964 -4.99673 -7.77167 TIMING: 45761500 CPU: 40856.4, 0.00842761/step Wall: 40856.4, 0.00842761/step, 9.92235 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45761500 1883.4194 10496.7994 6903.5048 83.1217 -67529.5327 -757.3660 0.0000 0.0000 21996.6549 -26923.3985 310.8458 -48920.0534 -26751.9787 311.2920 -10.0565 32.4805 311490.6460 -3.3328 -2.8989 LDB: ============= START OF LOAD BALANCING ============== 40862 LDB: ============== END OF LOAD BALANCING =============== 40862 LDB: =============== DONE WITH MIGRATION ================ 40862 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40862.4 LDB: Largest compute 2951 load 0.039223 is 13.2% of average load 0.297518 LDB: Average compute 0.010223 is 3.4% of average load 0.297518 LDB: TIME 40862.4 LOAD: AVG 0.297518 MAX 0.323933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40862.4 LOAD: AVG 0.297518 MAX 0.323933 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40862.4 LOAD: AVG 0.297518 MAX 0.313253 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40862.4 LDB: =============== DONE WITH MIGRATION ================ 40862.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45762000 108.275 -27.8711 248.6 -27.8711 -118.46 126.402 248.6 126.402 -291.329 GPRESSURE: 45762000 170.959 -9.79315 265.376 33.553 -164.26 42.5329 275.021 6.29903 -241.341 PRESSAVG: 45762000 57.3271 -29.3242 -1.65584 -29.3242 -90.0608 -45.2274 -1.65584 -45.2274 8.74698 GPRESSAVG: 45762000 58.2895 -30.6457 -1.90041 -28.9612 -89.8894 -43.3903 -1.60485 -45.2688 9.9473 TIMING: 45762000 CPU: 40860.6, 0.00842528/step Wall: 40860.6, 0.00842528/step, 9.91842 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45762000 1886.6196 10529.2702 6836.3439 80.2225 -67790.1156 -675.4593 0.0000 0.0000 21864.1476 -27268.9711 308.9733 -49133.1186 -27105.3376 311.2165 -100.5048 -78.2138 311258.1249 -7.9956 -7.2175 PRESSURE: 45762500 -337.742 -235.305 -158.993 -235.305 258.957 59.7055 -158.993 59.7055 224.178 GPRESSURE: 45762500 -324.18 -194.738 44.3333 -82.5284 299.646 -193.186 -269.393 -149.077 157.743 PRESSAVG: 45762500 -10.2887 -38.2985 24.4013 -38.2985 -20.436 3.38296 24.4013 3.38296 -18.8405 GPRESSAVG: 45762500 -10.7548 -38.2491 22.6158 -37.5849 -18.7592 3.08622 25.634 2.0032 -18.0373 TIMING: 45762500 CPU: 40864.8, 0.00833494/step Wall: 40864.8, 0.00833494/step, 9.81092 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45762500 1971.0162 10336.3233 6862.6112 75.0824 -67387.9531 -783.2054 0.0000 0.0000 21948.8321 -26977.2934 310.1700 -48926.1255 -26800.9847 311.0324 48.4644 44.4031 310623.2976 -16.5217 -15.8504 PRESSURE: 45763000 -74.474 -126.011 -17.1716 -126.011 529.563 -20.7098 -17.1716 -20.7098 975.308 GPRESSURE: 45763000 104.924 -168.839 -70.0719 -188.85 401.966 -36.9214 -122.63 35.983 970.775 PRESSAVG: 45763000 33.568 53.7428 -11.0747 53.7428 10.7032 25.8502 -11.0747 25.8502 43.9514 GPRESSAVG: 45763000 33.0825 51.8427 -12.9483 53.5907 9.62202 25.3697 -10.3717 26.0355 43.6739 TIMING: 45763000 CPU: 40869, 0.00840149/step Wall: 40869, 0.00840149/step, 9.88809 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45763000 1848.7636 10398.6772 6812.4916 84.7350 -67696.1973 -635.8566 0.0000 0.0000 21914.1578 -27273.2287 309.6800 -49187.3865 -27097.1231 311.4027 476.7990 492.5549 309695.0810 29.4075 28.7928 PRESSURE: 45763500 -120.667 -308.455 61.264 -308.455 506.765 -42.9716 61.264 -42.9716 14.9273 GPRESSURE: 45763500 -116.844 -277.052 -22.1999 -312.144 529.194 -57.9771 18.2851 144.996 -13.728 PRESSAVG: 45763500 -6.57476 -15.2375 -2.43746 -15.2375 62.0405 37.5235 -2.43746 37.5235 -22.6432 GPRESSAVG: 45763500 -7.34247 -12.5587 -1.66819 -15.6761 62.6587 35.786 -4.65971 38.744 -23.5712 TIMING: 45763500 CPU: 40873.2, 0.008412/step Wall: 40873.2, 0.008412/step, 9.89929 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45763500 1822.8597 10440.8518 6840.4908 90.4106 -67911.5138 -552.1231 0.0000 0.0000 21762.7729 -27506.2511 307.5407 -49269.0240 -27333.2455 310.3508 133.6749 132.8741 309594.0961 10.9409 10.5817 LDB: ============= START OF LOAD BALANCING ============== 40875.5 LDB: ============== END OF LOAD BALANCING =============== 40875.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40875.5 LDB: ============= START OF LOAD BALANCING ============== 40875.8 LDB: Largest compute 2937 load 0.039174 is 13.2% of average load 0.297188 LDB: Average compute 0.010226 is 3.4% of average load 0.297188 LDB: TIME 40875.8 LOAD: AVG 0.297188 MAX 0.321677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40875.8 LOAD: AVG 0.297188 MAX 0.321677 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40875.8 LOAD: AVG 0.297188 MAX 0.313042 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40875.8 LDB: =============== DONE WITH MIGRATION ================ 40875.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45764000 -137.99 420.719 -353.032 420.719 -199.712 -249.789 -353.032 -249.789 535.958 GPRESSURE: 45764000 -189.44 221.47 -150.713 407.964 -187.88 -47.6857 -291.026 -54.5071 618.772 PRESSAVG: 45764000 -7.69573 -60.727 70.1071 -60.727 10.3258 18.4834 70.1071 18.4834 -39.0632 GPRESSAVG: 45764000 -8.63808 -62.0505 71.0058 -62.7854 10.629 19.4386 70.0456 20.4372 -38.5766 TIMING: 45764000 CPU: 40877.4, 0.00841445/step Wall: 40877.4, 0.00841445/step, 9.901 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45764000 1847.5200 10362.6241 6835.2661 76.9538 -67575.1060 -736.1327 0.0000 0.0000 21843.9505 -27344.9242 308.6879 -49188.8748 -27171.6045 309.7713 66.0854 80.4838 311020.2616 -12.1444 -12.1952 PRESSURE: 45764500 53.823 327.952 -296.858 327.952 -295.496 -95.8261 -296.858 -95.8261 -383.142 GPRESSURE: 45764500 -35.1432 372.191 -349.32 228.69 -250.032 -166.675 -76.0708 -197.348 -301.289 PRESSAVG: 45764500 7.03231 -24.5068 34.0931 -24.5068 -37.7055 23.6879 34.0931 23.6879 -10.8867 GPRESSAVG: 45764500 9.96462 -25.1565 35.3936 -25.1225 -40.2553 22.262 33.6718 23.7864 -11.0842 TIMING: 45764500 CPU: 40881.6, 0.00837644/step Wall: 40881.6, 0.00837644/step, 9.85511 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45764500 1892.4567 10286.3356 6833.8067 96.1496 -67704.5889 -721.6803 0.0000 0.0000 21968.2536 -27349.2669 310.4445 -49317.5205 -27183.8323 310.3319 -208.2716 -195.4878 311720.8929 -13.8533 -13.7916 PRESSURE: 45765000 -288.519 27.9804 38.9201 27.9804 -465.296 -376.726 38.9201 -376.726 -47.9819 GPRESSURE: 45765000 -398.511 40.7702 84.9557 80.6878 -363.616 -451.022 -199.176 -323.181 -61.7712 PRESSAVG: 45765000 32.4947 -19.7944 -24.7056 -19.7944 -95.8579 11.887 -24.7056 11.887 -46.6623 GPRESSAVG: 45765000 31.2732 -19.2359 -24.8389 -19.9659 -95.5768 12.2347 -24.4471 12.1833 -46.1905 TIMING: 45765000 CPU: 40885.8, 0.00837879/step Wall: 40885.8, 0.00837879/step, 9.85672 hours remaining, 3851.671875 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: 45765000 1878.3623 10335.7537 6863.4309 72.6601 -67697.8138 -603.0920 0.0000 0.0000 21773.3676 -27377.3313 307.6905 -49150.6989 -27206.8850 309.5240 -267.2657 -274.6328 312312.1289 -36.6752 -36.8314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45765000 WRITING COORDINATES TO DCD FILE AT STEP 45765000 WRITING COORDINATES TO RESTART FILE AT STEP 45765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45765000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 40888.9 LDB: ============== END OF LOAD BALANCING =============== 40888.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40888.9 LDB: ============= START OF LOAD BALANCING ============== 40889.2 LDB: Largest compute 3245 load 0.039230 is 13.2% of average load 0.297163 LDB: Average compute 0.010190 is 3.4% of average load 0.297163 LDB: TIME 40889.2 LOAD: AVG 0.297163 MAX 0.320857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40889.2 LOAD: AVG 0.297163 MAX 0.320857 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40889.2 LOAD: AVG 0.297163 MAX 0.313321 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40889.2 LDB: =============== DONE WITH MIGRATION ================ 40889.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45765500 16.7531 -113.4 -102.578 -113.4 53.1739 130.068 -102.578 130.068 -95.2487 GPRESSURE: 45765500 44.9247 129.301 0.604944 -80.0507 64.0669 154.22 -162.897 266.443 -85.2991 PRESSAVG: 45765500 37.1389 31.1048 27.4144 31.1048 -22.6724 24.456 27.4144 24.456 -9.51909 GPRESSAVG: 45765500 36.6684 30.5515 27.0581 31.7398 -21.7708 25.1931 29.2501 22.9807 -10.558 TIMING: 45765500 CPU: 40890, 0.00841334/step Wall: 40890, 0.00841334/step, 9.89619 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45765500 1843.2911 10270.2820 6835.8902 73.5459 -67914.1064 -613.9277 0.0000 0.0000 22108.7616 -27396.2633 312.4301 -49505.0249 -27221.1991 310.0659 -8.4405 7.8975 311853.2760 1.6491 1.4465 PRESSURE: 45766000 186.768 28.0145 34.4064 28.0145 39.3716 -531.657 34.4064 -531.657 172.127 GPRESSURE: 45766000 149.325 7.06949 57.6663 50.5486 -15.6819 -374.659 26.0145 -256.546 341.536 PRESSAVG: 45766000 48.8349 -37.6706 5.26959 -37.6706 -10.9985 19.4937 5.26959 19.4937 2.91118 GPRESSAVG: 45766000 48.9536 -38.3076 4.50964 -39.3672 -10.4963 19.5863 4.37753 19.5271 3.41002 TIMING: 45766000 CPU: 40894.2, 0.00841673/step Wall: 40894.2, 0.00841673/step, 9.89901 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45766000 1877.8153 10289.6707 6876.7548 78.2667 -68120.8996 -406.8525 0.0000 0.0000 21849.6857 -27555.5590 308.7689 -49405.2447 -27386.2251 309.6845 132.7555 158.3930 310898.7217 13.5825 13.9558 PRESSURE: 45766500 -417.771 -329.809 0.270716 -329.809 27.9937 201.096 0.270716 201.096 170.817 GPRESSURE: 45766500 -111.951 -319.14 -98.3947 -510.13 -119.762 94.6245 -8.88223 322.393 96.1486 PRESSAVG: 45766500 30.4616 -44.2198 -14.2846 -44.2198 45.1025 80.8641 -14.2846 80.8641 -2.9641 GPRESSAVG: 45766500 30.7287 -43.4347 -15.1895 -44.9251 45.0893 80.7989 -14.4702 79.9429 -5.37584 TIMING: 45766500 CPU: 40898.4, 0.00837991/step Wall: 40898.4, 0.00837991/step, 9.85454 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45766500 1836.1019 10460.7531 6789.9830 88.6082 -68008.0941 -603.4416 0.0000 0.0000 21856.4865 -27579.6029 308.8650 -49436.0895 -27403.9872 308.6444 -72.9867 -45.1883 309904.2107 24.2000 23.4807 LDB: ============= START OF LOAD BALANCING ============== 40902.3 LDB: ============== END OF LOAD BALANCING =============== 40902.3 LDB: =============== DONE WITH MIGRATION ================ 40902.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40902.7 LDB: Largest compute 1202 load 0.038026 is 12.8% of average load 0.298212 LDB: Average compute 0.010249 is 3.4% of average load 0.298212 LDB: TIME 40902.7 LOAD: AVG 0.298212 MAX 0.320297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40902.7 LOAD: AVG 0.298212 MAX 0.320297 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40902.7 LOAD: AVG 0.298212 MAX 0.314131 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40902.7 LDB: =============== DONE WITH MIGRATION ================ 40902.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45767000 -246.814 372.183 272.963 372.183 -139.743 164.693 272.963 164.693 -420.038 GPRESSURE: 45767000 -230.566 566.578 103.116 379.211 -213.545 225.596 237.565 94.6427 -345.372 PRESSAVG: 45767000 46.7767 -49.8697 -14.8002 -49.8697 -25.4325 25.9627 -14.8002 25.9627 -14.785 GPRESSAVG: 45767000 45.9834 -49.4459 -16.1911 -49.4624 -26.992 27.7665 -16.1595 24.556 -13.9496 TIMING: 45767000 CPU: 40902.6, 0.00840688/step Wall: 40902.6, 0.00840688/step, 9.88509 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45767000 1840.5910 10373.7523 6848.9812 94.3469 -67997.5504 -723.3539 0.0000 0.0000 22158.3321 -27404.9010 313.1306 -49563.2331 -27232.0254 309.5775 -268.8651 -263.1610 310487.2789 2.1864 1.6806 PRESSURE: 45767500 -45.5067 39.2867 4.72761 39.2867 66.1534 -323.683 4.72761 -323.683 406.221 GPRESSURE: 45767500 12.5768 103.541 -21.9766 -5.93947 35.9513 -273.197 13.9151 -124.435 362.569 PRESSAVG: 45767500 32.8638 -36.614 33.0022 -36.614 -47.0306 27.6957 33.0022 27.6957 26.4812 GPRESSAVG: 45767500 32.6815 -37.2046 32.9037 -36.8213 -46.3732 27.0404 34.3155 29.1539 26.7914 TIMING: 45767500 CPU: 40906.8, 0.00841174/step Wall: 40906.8, 0.00841174/step, 9.88964 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45767500 1869.1767 10483.5601 6842.4465 86.4138 -67792.2867 -753.3612 0.0000 0.0000 21921.7731 -27342.2777 309.7876 -49264.0508 -27178.3372 309.5441 142.2893 137.0324 308810.3200 4.1048 4.3666 PRESSURE: 45768000 36.9954 -207.067 -223.841 -207.067 -77.3447 -237.21 -223.841 -237.21 22.859 GPRESSURE: 45768000 73.1976 -355.068 -253.253 -285.929 -179.616 -112.718 -236.984 -94.3256 64.546 PRESSAVG: 45768000 -15.7082 -46.23 -52.3247 -46.23 7.87911 93.1585 -52.3247 93.1585 -3.98375 GPRESSAVG: 45768000 -16.9245 -44.7803 -52.3887 -44.179 8.32947 92.0515 -50.9169 94.3023 -3.7147 TIMING: 45768000 CPU: 40911, 0.00838003/step Wall: 40911, 0.00838002/step, 9.85118 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45768000 1871.1949 10260.0182 6825.9903 82.9548 -67902.3736 -603.6093 0.0000 0.0000 21789.5855 -27676.2392 307.9196 -49465.8247 -27509.2785 308.8978 -5.8301 -13.9574 311604.2827 -3.9376 -4.1033 LDB: ============= START OF LOAD BALANCING ============== 40915.8 LDB: ============== END OF LOAD BALANCING =============== 40915.8 LDB: =============== DONE WITH MIGRATION ================ 40915.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40916.1 LDB: Largest compute 138 load 0.037298 is 12.6% of average load 0.296736 LDB: Average compute 0.010180 is 3.4% of average load 0.296736 LDB: TIME 40916.1 LOAD: AVG 0.296736 MAX 0.324212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40916.1 LOAD: AVG 0.296736 MAX 0.324212 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40916.1 LOAD: AVG 0.296736 MAX 0.312918 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40916.1 LDB: =============== DONE WITH MIGRATION ================ 40916.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45768500 502.524 -11.4365 352.174 -11.4365 -40.3202 -21.5749 352.174 -21.5749 -177.006 GPRESSURE: 45768500 471.742 -40.8789 349.292 214.94 -146.832 42.5052 308.179 61.9841 34.064 PRESSAVG: 45768500 71.6875 -82.2499 54.0154 -82.2499 -37.7852 38.2255 54.0154 38.2255 30.7482 GPRESSAVG: 45768500 71.8863 -82.0621 55.9042 -80.2619 -37.8305 38.9757 53.142 37.0042 31.6698 TIMING: 45768500 CPU: 40915.2, 0.00845348/step Wall: 40915.2, 0.00845348/step, 9.93637 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45768500 1879.0089 10303.0715 6776.7412 88.4314 -68023.6969 -382.1751 0.0000 0.0000 22061.3191 -27297.3001 311.7596 -49358.6192 -27113.6767 308.7861 95.0661 119.6579 310286.9986 21.5502 21.9085 PRESSURE: 45769000 280.957 -100.997 -391.312 -100.997 -50.3298 233.448 -391.312 233.448 21.9574 GPRESSURE: 45769000 202.251 -94.8692 -275.354 -189.525 67.982 202.396 -507.29 349.129 46.8056 PRESSAVG: 45769000 33.164 -33.0962 -32.7055 -33.0962 -13.643 -11.3698 -32.7055 -11.3698 8.4286 GPRESSAVG: 45769000 30.7089 -35.2165 -33.932 -30.9574 -14.2233 -9.9076 -31.8369 -13.1406 9.94521 TIMING: 45769000 CPU: 40919.4, 0.00837287/step Wall: 40919.4, 0.00837287/step, 9.84045 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45769000 1822.6005 10340.3751 6799.0243 80.0210 -67762.1058 -591.7586 0.0000 0.0000 21916.3648 -27395.4786 309.7112 -49311.8434 -27227.3302 310.4240 84.1948 105.6797 312508.5603 9.3165 8.8103 PRESSURE: 45769500 36.6928 -124.711 -100.884 -124.711 25.4081 -253.032 -100.884 -253.032 331.537 GPRESSURE: 45769500 113.599 -166.658 -29.0776 -17.8962 98.2643 -179.68 34.3351 -89.1534 244.774 PRESSAVG: 45769500 72.2347 -36.27 13.3343 -36.27 -54.2107 -16.978 13.3343 -16.978 -22.5031 GPRESSAVG: 45769500 72.8169 -36.4901 13.1416 -35.8127 -55.5792 -19.4221 14.057 -18.577 -23.5342 TIMING: 45769500 CPU: 40923.7, 0.00852713/step Wall: 40923.7, 0.00852713/step, 10.0206 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45769500 1876.3345 10403.3827 6876.7742 92.8544 -67634.2217 -673.4125 0.0000 0.0000 22018.4787 -27039.8096 311.1542 -49058.2883 -26867.0282 310.4586 131.2125 152.2124 312082.7422 -1.4931 -2.0989 LDB: ============= START OF LOAD BALANCING ============== 40929.3 LDB: ============== END OF LOAD BALANCING =============== 40929.3 LDB: =============== DONE WITH MIGRATION ================ 40929.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40929.6 LDB: Largest compute 94 load 0.038125 is 12.8% of average load 0.297749 LDB: Average compute 0.010223 is 3.4% of average load 0.297749 LDB: TIME 40929.6 LOAD: AVG 0.297749 MAX 0.320583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40929.6 LOAD: AVG 0.297749 MAX 0.320583 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40929.6 LOAD: AVG 0.297749 MAX 0.313822 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40929.6 LDB: =============== DONE WITH MIGRATION ================ 40929.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45770000 WRITING COORDINATES TO RESTART FILE AT STEP 45770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45770000 345.241 -64.4224 236.357 -64.4224 318.013 92.3698 236.357 92.3698 -208.88 GPRESSURE: 45770000 259.557 11.734 254.291 -128.628 281.682 17.1569 256.538 227.967 -124.327 PRESSAVG: 45770000 49.9529 -15.5196 57.6269 -15.5196 -26.4653 19.7212 57.6269 19.7212 6.79605 GPRESSAVG: 45770000 51.335 -16.6907 58.8366 -15.7116 -25.9978 19.2808 58.6074 19.2963 7.57455 TIMING: 45770000 CPU: 40927.9, 0.00849138/step Wall: 40927.9, 0.00849138/step, 9.97737 hours remaining, 3851.671875 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: 45770000 1849.9171 10495.1332 6850.7747 87.5495 -67969.9269 -443.0732 0.0000 0.0000 22118.7792 -27010.8464 312.5716 -49129.6256 -26830.9621 311.3506 151.4581 138.9707 310131.6267 10.0946 10.9706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45770000 WRITING VELOCITIES TO RESTART FILE AT STEP 45770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45770500 342.862 -32.266 219.11 -32.266 -179.634 100.938 219.11 100.938 289.321 GPRESSURE: 45770500 371.73 -283.66 306.517 -135.109 -142.061 268.278 322.624 101.058 258.202 PRESSAVG: 45770500 16.7474 -27.2621 26.893 -27.2621 -18.3941 -11.2568 26.893 -11.2568 7.16661 GPRESSAVG: 45770500 16.1971 -27.2348 28.7435 -26.3191 -15.9413 -11.6075 26.1061 -11.2698 6.13278 TIMING: 45770500 CPU: 40932.1, 0.00839145/step Wall: 40932.1, 0.00839145/step, 9.85879 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45770500 1883.6924 10437.5577 6918.2013 98.2756 -68079.3520 -491.5053 0.0000 0.0000 21991.8169 -27241.3134 310.7775 -49233.1303 -27065.9241 311.3749 150.8499 162.6235 310255.0984 1.8400 2.1295 PRESSURE: 45771000 343.195 101.749 -490.294 101.749 -130.232 62.6087 -490.294 62.6087 616.956 GPRESSURE: 45771000 220.003 77.5671 -330.869 129.131 -81.2892 56.8444 -388.57 80.3806 724.82 PRESSAVG: 45771000 23.4769 -21.6566 20.9855 -21.6566 -37.2955 37.0792 20.9855 37.0792 -24.323 GPRESSAVG: 45771000 25.0161 -19.331 21.5237 -22.1387 -37.7595 35.0687 20.2174 37.2179 -24.466 TIMING: 45771000 CPU: 40936.3, 0.00839485/step Wall: 40936.3, 0.00839485/step, 9.86161 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45771000 1870.1836 10251.3701 6858.6528 99.4196 -67762.8960 -579.5787 0.0000 0.0000 21913.7026 -27349.1460 309.6736 -49262.8486 -27185.0293 309.9933 276.6400 287.8446 310296.4950 -12.7138 -12.4031 PRESSURE: 45771500 348.403 298.652 282.227 298.652 -551.532 250.115 282.227 250.115 116.916 GPRESSURE: 45771500 432.748 192.228 302.335 269.745 -619.478 192.645 170.491 446.849 178.771 PRESSAVG: 45771500 -56.3044 -25.8123 -18.6718 -25.8123 54.0437 53.569 -18.6718 53.569 -14.5585 GPRESSAVG: 45771500 -56.4479 -29.3978 -20.6239 -26.0286 53.6422 53.9918 -16.4104 56.2479 -13.7147 TIMING: 45771500 CPU: 40940.5, 0.00841581/step Wall: 40940.5, 0.00841581/step, 9.88507 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45771500 1850.0333 10221.4911 6852.9202 84.1436 -67669.8301 -800.8755 0.0000 0.0000 22123.8598 -27338.2576 312.6434 -49462.1174 -27160.3295 309.7668 -28.7377 -2.6530 310491.1388 -5.6064 -5.5068 LDB: ============= START OF LOAD BALANCING ============== 40942.8 LDB: ============== END OF LOAD BALANCING =============== 40942.8 LDB: =============== DONE WITH MIGRATION ================ 40942.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40943.1 LDB: Largest compute 134 load 0.040736 is 13.7% of average load 0.297176 LDB: Average compute 0.010234 is 3.4% of average load 0.297176 LDB: TIME 40943.1 LOAD: AVG 0.297176 MAX 0.323038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40943.1 LOAD: AVG 0.297176 MAX 0.323038 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40943.1 LOAD: AVG 0.297176 MAX 0.313401 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40943.1 LDB: =============== DONE WITH MIGRATION ================ 40943.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45772000 -359.562 221.831 -211.241 221.831 -744.259 126.962 -211.241 126.962 -65.7495 GPRESSURE: 45772000 -225.009 260.005 -161.42 170.435 -681.885 -2.70375 -250.736 378.976 -213.059 PRESSAVG: 45772000 -48.5791 9.83925 49.0053 9.83925 4.9843 49.6846 49.0053 49.6846 -23.5863 GPRESSAVG: 45772000 -48.5751 11.7347 50.9172 9.27333 4.87692 49.9482 46.9114 47.5626 -23.9507 TIMING: 45772000 CPU: 40944.7, 0.00836539/step Wall: 40944.7, 0.00836539/step, 9.82468 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45772000 1916.4480 10424.1911 6859.3663 83.8839 -67446.5888 -832.8158 0.0000 0.0000 21964.4507 -27031.0646 310.3907 -48995.5153 -26865.2651 310.6203 -389.8569 -373.3175 311051.3580 -22.3937 -22.5496 PRESSURE: 45772500 -136.444 -72.1469 -150.974 -72.1469 115.931 -284.045 -150.974 -284.045 -345.919 GPRESSURE: 45772500 -316.148 94.0385 -152.951 -46.5796 235.521 -319.528 -340.952 -161.13 -296.879 PRESSAVG: 45772500 68.6718 -21.9493 -16.597 -21.9493 50.8982 27.871 -16.597 27.871 -9.84303 GPRESSAVG: 45772500 67.3857 -22.4019 -17.3738 -22.2626 49.6076 29.4367 -13.3183 27.5974 -10.5381 TIMING: 45772500 CPU: 40948.9, 0.00840512/step Wall: 40948.9, 0.00840512/step, 9.87018 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45772500 1907.8862 10342.8832 6858.4516 79.5271 -67812.3813 -582.2383 0.0000 0.0000 22001.7978 -27204.0738 310.9185 -49205.8716 -27022.6954 310.9804 -122.1440 -125.8353 310685.6051 36.5757 35.4851 PRESSURE: 45773000 -32.634 382.738 116.077 382.738 42.7002 -156.222 116.077 -156.222 -673.882 GPRESSURE: 45773000 -131.954 362.693 -4.61659 259.62 179.976 2.47679 6.37146 -141.1 -581.531 PRESSAVG: 45773000 45.3937 56.1093 -75.0542 56.1093 -15.5999 -24.1934 -75.0542 -24.1934 -21.5898 GPRESSAVG: 45773000 46.7685 51.9657 -75.1006 57.5169 -16.2293 -24.2987 -76.6855 -26.5062 -21.2138 TIMING: 45773000 CPU: 40953.2, 0.00847701/step Wall: 40953.2, 0.00847701/step, 9.95343 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45773000 1880.1767 10437.9789 6854.8953 80.6093 -68016.4306 -543.2613 0.0000 0.0000 22048.6213 -27257.4105 311.5802 -49306.0317 -27096.2761 311.2112 -221.2718 -177.8365 312473.7008 2.7347 3.1085 LDB: ============= START OF LOAD BALANCING ============== 40956.2 LDB: ============== END OF LOAD BALANCING =============== 40956.2 LDB: =============== DONE WITH MIGRATION ================ 40956.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40956.6 LDB: Largest compute 144 load 0.039704 is 13.4% of average load 0.297400 LDB: Average compute 0.010200 is 3.4% of average load 0.297400 LDB: TIME 40956.6 LOAD: AVG 0.2974 MAX 0.31901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40956.6 LOAD: AVG 0.2974 MAX 0.31901 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40956.6 LOAD: AVG 0.2974 MAX 0.313691 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40956.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40956.6 PRESSURE: 45773500 -205.899 28.1971 -47.0907 28.1971 -121.76 232.609 -47.0907 232.609 -243.489 GPRESSURE: 45773500 -75.9765 50.2079 233.182 -96.611 -152.746 368.399 -237.472 148.121 -278.793 PRESSAVG: 45773500 49.6021 -4.43062 8.68291 -4.43062 -35.181 -56.1236 8.68291 -56.1236 4.61052 GPRESSAVG: 45773500 48.6126 -3.30641 9.75973 -3.68173 -35.2435 -56.9797 10.0209 -57.6936 4.6561 TIMING: 45773500 CPU: 40957.4, 0.00848462/step Wall: 40957.4, 0.00848462/step, 9.96118 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45773500 1888.9741 10489.6488 6915.2297 90.9756 -68140.0661 -427.5960 0.0000 0.0000 22174.8558 -27007.9780 313.3641 -49182.8339 -26829.7812 311.6208 -190.3826 -169.1718 310999.0626 6.3439 6.0084 PRESSURE: 45774000 -392.525 -390.266 -52.9395 -390.266 -190.847 -124.885 -52.9395 -124.885 -997.999 GPRESSURE: 45774000 -407.48 -270.8 -321.479 -324.034 -232.254 -169.494 -56.907 -307.794 -969.758 PRESSAVG: 45774000 71.9366 14.6739 -16.9762 14.6739 -39.5531 -10.5733 -16.9762 -10.5733 26.2885 GPRESSAVG: 45774000 73.4693 15.1592 -16.701 15.9379 -38.8677 -12.4975 -16.0806 -11.1334 24.7953 TIMING: 45774000 CPU: 40961.6, 0.00836543/step Wall: 40961.6, 0.00836543/step, 9.82009 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45774000 1851.9069 10293.8473 6912.0286 90.5211 -67844.3886 -542.6682 0.0000 0.0000 22010.4896 -27228.2634 311.0413 -49238.7529 -27045.7088 310.9479 -527.1237 -536.4973 312486.3634 19.5573 19.7990 PRESSURE: 45774500 -355.648 -428.764 -349.626 -428.764 -254.015 -521.558 -349.626 -521.558 -1059.26 GPRESSURE: 45774500 -221.655 -291.197 -311.082 -298.854 -394.567 -504.914 -476.348 -487.625 -953.682 PRESSAVG: 45774500 17.2949 -57.0903 -6.86753 -57.0903 8.09988 3.18668 -6.86753 3.18668 37.2999 GPRESSAVG: 45774500 15.993 -56.2621 -6.34836 -59.0929 8.79793 3.33346 -3.73593 3.95575 37.0602 TIMING: 45774500 CPU: 40965.8, 0.00842462/step Wall: 40965.8, 0.00842462/step, 9.8884 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45774500 1897.8823 10433.1052 6915.4030 84.4364 -67546.8505 -748.0579 0.0000 0.0000 22080.7655 -26883.3160 312.0344 -48964.0814 -26713.8297 311.2750 -556.3060 -523.3013 312876.0943 20.8982 20.6170 LDB: ============= START OF LOAD BALANCING ============== 40969.7 LDB: ============== END OF LOAD BALANCING =============== 40969.7 LDB: =============== DONE WITH MIGRATION ================ 40969.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40970.1 LDB: Largest compute 754 load 0.038340 is 12.9% of average load 0.296909 LDB: Average compute 0.010205 is 3.4% of average load 0.296909 LDB: TIME 40970.1 LOAD: AVG 0.296909 MAX 0.324436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40970.1 LOAD: AVG 0.296909 MAX 0.324436 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40970.1 LOAD: AVG 0.296909 MAX 0.312467 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40970.1 LDB: =============== DONE WITH MIGRATION ================ 40970.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45775000 WRITING COORDINATES TO RESTART FILE AT STEP 45775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45775000 632.435 -126.937 -226.106 -126.937 124.209 -97.221 -226.106 -97.221 -265.378 GPRESSURE: 45775000 572.364 37.7002 -257.236 -133.83 194.304 26.1753 -289.398 -199.167 -171.764 PRESSAVG: 45775000 43.0388 -19.6791 -26.5833 -19.6791 -35.1091 -68.3326 -26.5833 -68.3326 0.926492 GPRESSAVG: 45775000 43.1939 -21.8768 -25.8836 -17.9592 -35.2056 -68.2546 -27.9529 -66.98 2.57462 TIMING: 45775000 CPU: 40970, 0.00846132/step Wall: 40970, 0.00846132/step, 9.9303 hours remaining, 3851.671875 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: 45775000 1845.5969 10442.4598 6886.5426 74.7261 -67823.5198 -493.8758 0.0000 0.0000 21921.1098 -27146.9604 309.7783 -49068.0702 -26975.2587 312.0564 163.7554 198.3010 312095.3303 2.9521 3.5210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45775000 PRESSURE: 45775500 491.583 102.61 312.476 102.61 357.82 -257.791 312.476 -257.791 24.3637 GPRESSURE: 45775500 379.423 219.442 216.78 75.2755 478.029 -132.925 235.344 -361.636 66.4688 PRESSAVG: 45775500 4.67901 -8.23043 47.1937 -8.23043 -17.5382 17.6999 47.1937 17.6999 -11.3507 GPRESSAVG: 45775500 3.45291 -9.12767 45.1556 -6.1261 -17.5214 17.7307 46.0566 14.8616 -12.575 TIMING: 45775500 CPU: 40974.2, 0.00842129/step Wall: 40974.2, 0.00842129/step, 9.88215 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45775500 1844.8583 10327.0051 6957.3671 79.8982 -67798.9414 -586.9586 0.0000 0.0000 22007.8594 -27168.9118 311.0042 -49176.7712 -26987.2138 310.5667 291.2555 307.9734 309911.2530 -8.0700 -8.8812 PRESSURE: 45776000 239.818 -40.054 156.07 -40.054 -640.477 -301.081 156.07 -301.081 -247.52 GPRESSURE: 45776000 263.874 -181.828 365.541 34.2751 -526.863 -269.523 27.7068 -329.979 -316.433 PRESSAVG: 45776000 36.7972 -49.6643 36.1569 -49.6643 -71.2385 -28.8606 36.1569 -28.8606 7.27488 GPRESSAVG: 45776000 36.893 -49.7646 34.6211 -47.1161 -69.3557 -28.9454 34.9455 -28.5393 6.77124 TIMING: 45776000 CPU: 40978.5, 0.00849065/step Wall: 40978.5, 0.00849065/step, 9.96237 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45776000 1863.9168 10333.1721 6880.3523 80.8877 -67780.4437 -683.1592 0.0000 0.0000 21982.5860 -27322.6879 310.6470 -49305.2739 -27147.3451 310.9095 -216.0595 -193.1408 311483.7046 -9.0555 -8.5638 LDB: ============= START OF LOAD BALANCING ============== 40983.2 LDB: ============== END OF LOAD BALANCING =============== 40983.2 LDB: =============== DONE WITH MIGRATION ================ 40983.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40983.6 LDB: Largest compute 132 load 0.041321 is 14.0% of average load 0.296006 LDB: Average compute 0.010184 is 3.4% of average load 0.296006 LDB: TIME 40983.6 LOAD: AVG 0.296006 MAX 0.328999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40983.6 LOAD: AVG 0.296006 MAX 0.328999 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40983.6 LOAD: AVG 0.296006 MAX 0.312227 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40983.6 LDB: =============== DONE WITH MIGRATION ================ 40983.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45776500 3.9534 -12.8106 383.512 -12.8106 143.41 -47.6143 383.512 -47.6143 -475.155 GPRESSURE: 45776500 155.371 -55.0992 336.62 6.78169 30.2873 -32.9874 211.607 -258.056 -474.877 PRESSAVG: 45776500 -10.99 14.2202 50.5593 14.2202 -2.65664 -52.5526 50.5593 -52.5526 -13.2451 GPRESSAVG: 45776500 -11.3147 15.2784 50.4354 13.1574 -3.78053 -54.6522 51.014 -53.7439 -12.8597 TIMING: 45776500 CPU: 40982.7, 0.00845513/step Wall: 40982.7, 0.00845513/step, 9.91951 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45776500 1895.1449 10301.1264 6945.2666 90.2678 -67555.2758 -628.8641 0.0000 0.0000 21850.0325 -27102.3017 308.7738 -48952.3342 -26933.2840 309.9081 -109.2639 -96.4065 311657.9783 -8.9639 -9.3183 PRESSURE: 45777000 -1043.59 -364.773 221.518 -364.773 -304.463 -321.514 221.518 -321.514 -425.379 GPRESSURE: 45777000 -975.959 -349.649 223.322 -210.724 -327.741 -327.462 156.379 -256.137 -333.31 PRESSAVG: 45777000 25.5897 23.9812 55.6838 23.9812 13.7457 1.0487 55.6838 1.0487 6.92932 GPRESSAVG: 45777000 25.3464 23.4615 55.3999 23.7121 13.7018 0.6396 56.5565 0.198549 5.93672 TIMING: 45777000 CPU: 40986.9, 0.00842029/step Wall: 40986.9, 0.00842029/step, 9.87747 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45777000 1935.5499 10418.3234 6873.9257 88.0552 -67755.8546 -620.1109 0.0000 0.0000 22013.3719 -27046.7395 311.0821 -49060.1114 -26881.4663 310.3224 -591.1429 -545.6700 311761.7611 15.4216 14.9949 PRESSURE: 45777500 188.464 368.47 -24.0025 368.47 -96.851 -148.224 -24.0025 -148.224 -576.592 GPRESSURE: 45777500 79.4132 344.762 181.354 344.808 -69.518 -65.9853 13.1442 -278.317 -526.026 PRESSAVG: 45777500 -31.1608 33.2073 64.7353 33.2073 38.4929 29.9535 64.7353 29.9535 21.7342 GPRESSAVG: 45777500 -28.7449 35.9189 65.7239 32.8251 39.8328 30.5842 62.9687 31.3811 22.1298 TIMING: 45777500 CPU: 40991.1, 0.00839443/step Wall: 40991.1, 0.00839443/step, 9.84597 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45777500 1895.5136 10293.6433 6914.8883 86.9564 -67505.9134 -665.3585 0.0000 0.0000 21783.4264 -27196.8439 307.8326 -48980.2703 -27026.1803 310.0844 -161.6596 -172.0435 311410.5782 9.6887 11.0725 LDB: ============= START OF LOAD BALANCING ============== 40996.7 LDB: ============== END OF LOAD BALANCING =============== 40996.7 LDB: =============== DONE WITH MIGRATION ================ 40996.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40997 LDB: Largest compute 3245 load 0.036924 is 12.4% of average load 0.296676 LDB: Average compute 0.010213 is 3.4% of average load 0.296676 LDB: TIME 40997 LOAD: AVG 0.296676 MAX 0.317992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 40997 LOAD: AVG 0.296676 MAX 0.317992 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 40997 LOAD: AVG 0.296676 MAX 0.312816 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 40997.1 LDB: =============== DONE WITH MIGRATION ================ 40997.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45778000 181.974 407.353 198.062 407.353 31.7485 153.224 198.062 153.224 -267.558 GPRESSURE: 45778000 189.31 532.059 242.781 324.482 -33.6243 189.302 141.842 218.767 -152.972 PRESSAVG: 45778000 12.9344 78.3957 15.2741 78.3957 15.4644 -46.7108 15.2741 -46.7108 -35.0226 GPRESSAVG: 45778000 13.9376 77.2357 15.4583 78.2181 15.0641 -48.2607 14.6889 -46.308 -35.3657 TIMING: 45778000 CPU: 40995.3, 0.00841928/step Wall: 40995.3, 0.00841928/step, 9.87394 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45778000 1865.1426 10435.5809 6936.9931 88.8814 -67930.8475 -571.5373 0.0000 0.0000 21859.0669 -27316.7199 308.9015 -49175.7868 -27148.3702 310.5380 -17.9450 0.9043 310394.4487 -2.2079 -2.1213 PRESSURE: 45778500 149.737 -298.142 551.887 -298.142 -391.716 -203.684 551.887 -203.684 -56.9839 GPRESSURE: 45778500 81.4697 -168.609 497.672 -437.137 -343.659 -134.087 303.235 -199.401 21.9306 PRESSAVG: 45778500 17.2412 73.2345 23.2706 73.2345 -15.1068 -16.5056 23.2706 -16.5056 25.2555 GPRESSAVG: 45778500 13.4782 72.9109 21.9743 73.1783 -12.9505 -14.2498 23.4972 -16.0927 25.0835 TIMING: 45778500 CPU: 40999.5, 0.0083389/step Wall: 40999.5, 0.0083389/step, 9.77851 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45778500 1852.0873 10303.6166 6832.1899 85.5291 -67803.2295 -653.6124 0.0000 0.0000 21738.1289 -27645.2901 307.1925 -49383.4190 -27465.8940 308.3723 -99.6544 -80.0862 310626.7892 9.1300 8.5371 PRESSURE: 45779000 810.662 -235.837 -173.73 -235.837 -201.526 -250.834 -173.73 -250.834 -167.991 GPRESSURE: 45779000 680.54 -43.4735 -193.354 34.4369 -193.848 -395.605 -244.38 -143.74 28.9946 PRESSAVG: 45779000 24.4352 -8.36775 36.1916 -8.36775 -32.4525 -70.6026 36.1916 -70.6026 -2.12978 GPRESSAVG: 45779000 23.6451 -6.44706 37.4235 -7.61415 -34.3678 -71.9142 36.7875 -68.5449 -0.567284 TIMING: 45779000 CPU: 41003.7, 0.00835551/step Wall: 41003.7, 0.00835551/step, 9.79684 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45779000 1802.2579 10432.5924 6870.3591 86.1648 -68075.3043 -504.7414 0.0000 0.0000 22036.1862 -27352.4852 311.4045 -49388.6714 -27177.5339 309.1452 147.0482 171.8957 309753.5268 -3.3824 -3.7633 PRESSURE: 45779500 -573.026 -163.98 -30.6495 -163.98 -527.768 123.784 -30.6495 123.784 -796.443 GPRESSURE: 45779500 -515.021 -66.3188 68.849 -181.953 -590.551 188.788 -25.5357 82.456 -788.062 PRESSAVG: 45779500 -65.3032 28.1075 -15.4822 28.1075 46.6628 -42.5809 -15.4822 -42.5809 -10.4263 GPRESSAVG: 45779500 -63.8653 28.2459 -16.3098 27.8473 47.6472 -41.9703 -14.8466 -42.3385 -10.8221 TIMING: 45779500 CPU: 41007.9, 0.00845746/step Wall: 41007.9, 0.00845745/step, 9.91519 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45779500 1930.2790 10263.6184 6890.1958 87.6854 -67742.5081 -715.8640 0.0000 0.0000 21816.3642 -27470.2292 308.2981 -49286.5934 -27294.7311 308.9107 -632.4122 -631.2113 312347.7813 -9.6889 -9.0134 LDB: ============= START OF LOAD BALANCING ============== 41010.1 LDB: ============== END OF LOAD BALANCING =============== 41010.1 LDB: =============== DONE WITH MIGRATION ================ 41010.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41010.5 LDB: Largest compute 144 load 0.037671 is 12.7% of average load 0.296770 LDB: Average compute 0.010208 is 3.4% of average load 0.296770 LDB: TIME 41010.5 LOAD: AVG 0.29677 MAX 0.326232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41010.5 LOAD: AVG 0.29677 MAX 0.326232 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41010.5 LOAD: AVG 0.29677 MAX 0.312889 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41010.5 LDB: =============== DONE WITH MIGRATION ================ 41010.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45780000 WRITING COORDINATES TO RESTART FILE AT STEP 45780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45780000 -186.293 291.829 -108.892 291.829 -328.112 137.382 -108.892 137.382 4.996 GPRESSURE: 45780000 -78.4883 122.278 -38.5431 365.552 -333.164 243.488 -105.54 232.518 -20.9962 PRESSAVG: 45780000 -53.1616 -11.5943 30.876 -11.5943 26.8656 14.3415 30.876 14.3415 12.3894 GPRESSAVG: 45780000 -52.3633 -13.1187 31.3392 -11.1552 26.8784 12.5382 31.0482 15.6678 13.4473 TIMING: 45780000 CPU: 41012.1, 0.00840649/step Wall: 41012.1, 0.00840649/step, 9.85428 hours remaining, 3851.671875 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: 45780000 1925.0185 10285.9162 6903.0921 80.4722 -68078.8142 -384.5720 0.0000 0.0000 21750.4483 -27518.4389 307.3666 -49268.8872 -27352.9922 308.6029 -169.8029 -144.2160 310370.0445 -4.6355 -4.0125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45780000 PRESSURE: 45780500 -605.518 -78.6793 -343.016 -78.6793 -739.925 198.836 -343.016 198.836 660.967 GPRESSURE: 45780500 -542.796 -6.07473 -227.446 -23.9119 -572.908 90.6387 -506.366 4.04584 499.526 PRESSAVG: 45780500 23.961 -26.3255 71.3179 -26.3255 40.3181 3.76064 71.3179 3.76064 5.07622 GPRESSAVG: 45780500 25.7162 -24.8525 71.2395 -27.2214 41.5856 3.4198 71.3247 4.92428 3.55725 TIMING: 45780500 CPU: 41016.3, 0.00837613/step Wall: 41016.3, 0.00837613/step, 9.81752 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45780500 1899.2990 10332.7276 6885.4101 87.2597 -67647.1055 -696.2982 0.0000 0.0000 21716.3648 -27422.3426 306.8849 -49138.7074 -27261.7214 308.3635 -228.1589 -205.3927 312704.6521 23.1184 23.6197 PRESSURE: 45781000 -246.772 -98.5468 324.211 -98.5468 -525.197 213.561 324.211 213.561 -366.972 GPRESSURE: 45781000 -248.575 -140.998 199.254 -301.151 -464.907 100.663 521.39 184.68 -370.992 PRESSAVG: 45781000 -66.1912 -9.14115 18.8691 -9.14115 58.4672 39.8727 18.8691 39.8727 -38.4239 GPRESSAVG: 45781000 -68.8916 -9.21155 17.5069 -9.89495 61.323 39.9583 20.0142 40.9221 -38.5358 TIMING: 45781000 CPU: 41020.5, 0.00835697/step Wall: 41020.5, 0.00835697/step, 9.79391 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45781000 1850.7603 10301.6863 6908.0750 84.7305 -67771.2339 -603.6219 0.0000 0.0000 22054.2920 -27175.3117 311.6603 -49229.6037 -26996.9185 309.0045 -379.6472 -361.4913 312732.8585 -15.3826 -15.3682 LDB: ============= START OF LOAD BALANCING ============== 41023.5 LDB: ============== END OF LOAD BALANCING =============== 41023.5 LDB: =============== DONE WITH MIGRATION ================ 41023.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41023.9 LDB: Largest compute 952 load 0.039507 is 13.3% of average load 0.297704 LDB: Average compute 0.010203 is 3.4% of average load 0.297704 LDB: TIME 41023.9 LOAD: AVG 0.297704 MAX 0.323786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41023.9 LOAD: AVG 0.297704 MAX 0.323786 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41023.9 LOAD: AVG 0.297704 MAX 0.314021 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41023.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41023.9 PRESSURE: 45781500 -802.6 35.9985 206.131 35.9985 169.129 -208.86 206.131 -208.86 -606.139 GPRESSURE: 45781500 -690.337 -67.6528 1.06531 -157.436 162.975 -336.148 358.48 -170.125 -640.015 PRESSAVG: 45781500 46.064 26.762 47.5198 26.762 -35.4153 -50.5132 47.5198 -50.5132 -3.94838 GPRESSAVG: 45781500 45.4016 24.6524 48.8931 27.126 -34.742 -51.3277 48.3461 -50.4453 -2.17975 TIMING: 45781500 CPU: 41024.7, 0.00836636/step Wall: 41024.7, 0.00836636/step, 9.80375 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45781500 1891.3576 10494.3583 6893.4542 88.4627 -67499.5819 -762.4424 0.0000 0.0000 21988.4313 -26905.9603 310.7296 -48894.3916 -26738.5481 310.6498 -413.2032 -389.1257 313081.7115 2.2334 2.8266 PRESSURE: 45782000 -846.85 -55.171 -182.72 -55.171 -239.402 -164.953 -182.72 -164.953 268.191 GPRESSURE: 45782000 -554.959 -196.581 -73.2833 -182.011 -273.901 -208.215 0.246469 -87.974 116.973 PRESSAVG: 45782000 44.5152 55.2879 50.9893 55.2879 -2.08652 -15.3865 50.9893 -15.3865 -52.1749 GPRESSAVG: 45782000 44.9374 52.2638 51.4072 57.6619 -4.18029 -12.5217 52.2986 -17.4565 -51.4077 TIMING: 45782000 CPU: 41028.8, 0.00837386/step Wall: 41028.8, 0.00837386/step, 9.81137 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45782000 1866.6068 10352.5371 6863.5834 94.0797 -67646.5671 -511.9517 0.0000 0.0000 22082.4226 -26899.2891 312.0579 -48981.7117 -26726.2935 311.0590 -272.6872 -237.2957 313210.0399 -3.2488 -3.5502 PRESSURE: 45782500 315.199 253.454 -416.288 253.454 845.479 -363.954 -416.288 -363.954 256.611 GPRESSURE: 45782500 382.691 275.175 -179.161 50.8031 831.861 -317.85 -279.174 -313.704 157.881 PRESSAVG: 45782500 -2.43309 90.791 17.0102 90.791 8.42051 6.80067 17.0102 6.80067 14.184 GPRESSAVG: 45782500 -4.31387 92.6371 16.3357 88.0252 10.741 6.99109 19.3994 5.88554 14.1924 TIMING: 45782500 CPU: 41033, 0.00837403/step Wall: 41033, 0.00837403/step, 9.81041 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45782500 1814.9249 10337.6648 6849.8957 81.9826 -67682.3298 -478.8451 0.0000 0.0000 21888.5604 -27188.1467 309.3183 -49076.7070 -27015.9501 311.6964 472.4300 457.4776 312596.3681 6.7238 6.8732 LDB: ============= START OF LOAD BALANCING ============== 41036.9 LDB: ============== END OF LOAD BALANCING =============== 41036.9 LDB: =============== DONE WITH MIGRATION ================ 41036.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41037.3 LDB: Largest compute 2936 load 0.036773 is 12.4% of average load 0.296727 LDB: Average compute 0.010163 is 3.4% of average load 0.296727 LDB: TIME 41037.3 LOAD: AVG 0.296727 MAX 0.319318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41037.3 LOAD: AVG 0.296727 MAX 0.319318 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41037.3 LOAD: AVG 0.296727 MAX 0.312756 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41037.3 LDB: =============== DONE WITH MIGRATION ================ 41037.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45783000 -21.5057 200.317 -275.076 200.317 34.4386 270.011 -275.076 270.011 -256.658 GPRESSURE: 45783000 -21.1712 185.743 -183.611 115.052 213.29 479.513 -231.471 127.363 -369.361 PRESSAVG: 45783000 19.8771 3.65873 47.4723 3.65873 -0.688014 25.7227 47.4723 25.7227 -31.4623 GPRESSAVG: 45783000 22.3592 4.5137 48.7007 3.15476 -3.33917 27.0823 45.814 28.4655 -32.0477 TIMING: 45783000 CPU: 41037.2, 0.00838408/step Wall: 41037.2, 0.00838408/step, 9.82102 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45783000 1831.3435 10227.4095 6895.8284 87.2266 -67720.2071 -527.1372 0.0000 0.0000 21998.1492 -27207.3871 310.8670 -49205.5363 -27039.5239 310.4646 -81.2417 -59.0806 312345.7378 -4.0911 -4.3426 PRESSURE: 45783500 4.16787 -245.099 -372.499 -245.099 -460.316 3.97877 -372.499 3.97877 128.734 GPRESSURE: 45783500 36.3725 -441.741 -297.114 -54.714 -311.775 24.5656 -134.733 -153.925 91.737 PRESSAVG: 45783500 73.1689 -13.2074 -41.8336 -13.2074 -52.6575 -36.5106 -41.8336 -36.5106 -5.30346 GPRESSAVG: 45783500 73.6105 -14.1111 -40.8393 -11.7136 -52.0165 -36.4466 -41.4566 -37.2935 -7.46352 TIMING: 45783500 CPU: 41041.4, 0.00836826/step Wall: 41041.4, 0.00836826/step, 9.80133 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45783500 1889.5285 10380.0975 6822.7686 70.5721 -67506.6037 -675.4019 0.0000 0.0000 21778.1475 -27240.8915 307.7580 -49019.0390 -27075.5831 310.0755 -109.1382 -61.2218 312241.5077 5.0693 4.7102 PRESSURE: 45784000 -491.318 -381.1 272.574 -381.1 11.9444 245.701 272.574 245.701 -20.2008 GPRESSURE: 45784000 -410.917 -413.301 108.763 -520.78 37.6031 244.509 204.152 22.7464 -29.6723 PRESSAVG: 45784000 -7.45421 10.1203 -9.48466 10.1203 26.8643 -75.2746 -9.48466 -75.2746 1.97033 GPRESSAVG: 45784000 -6.80257 11.3431 -8.27256 11.1086 25.9148 -74.3391 -9.89806 -76.4446 1.19725 TIMING: 45784000 CPU: 41045.6, 0.00834906/step Wall: 41045.6, 0.00834905/step, 9.77767 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45784000 1831.3464 10350.5601 6887.4546 78.0224 -67832.2762 -551.5349 0.0000 0.0000 21792.6842 -27443.7434 307.9634 -49236.4276 -27273.8270 309.8864 -166.5247 -134.3286 311601.6841 7.1268 6.7698 LDB: ============= START OF LOAD BALANCING ============== 41050.3 LDB: ============== END OF LOAD BALANCING =============== 41050.3 LDB: =============== DONE WITH MIGRATION ================ 41050.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41050.7 LDB: Largest compute 2940 load 0.037379 is 12.6% of average load 0.295954 LDB: Average compute 0.010175 is 3.4% of average load 0.295954 LDB: TIME 41050.7 LOAD: AVG 0.295954 MAX 0.316776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41050.7 LOAD: AVG 0.295954 MAX 0.316776 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41050.7 LOAD: AVG 0.295954 MAX 0.312003 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41050.7 LDB: =============== DONE WITH MIGRATION ================ 41050.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45784500 785.714 -271.071 -35.1889 -271.071 32.0871 -353.407 -35.1889 -353.407 -450.869 GPRESSURE: 45784500 646.217 -84.0468 -57.9795 -175.018 198.906 -200.386 -49.3085 -195.886 -395.079 PRESSAVG: 45784500 60.3074 -29.033 10.1171 -29.033 27.3906 -16.3909 10.1171 -16.3909 -6.98447 GPRESSAVG: 45784500 60.8285 -26.0471 11.412 -30.6896 27.9938 -15.6158 10.2681 -17.7975 -6.89551 TIMING: 45784500 CPU: 41049.8, 0.00841732/step Wall: 41049.8, 0.00841732/step, 9.85645 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45784500 1854.9870 10299.8428 6800.3009 89.5210 -67775.0830 -750.4587 0.0000 0.0000 21959.2565 -27521.6335 310.3173 -49480.8900 -27343.0938 309.6141 122.3108 150.0149 311343.8234 26.9045 27.3089 WRITING COORDINATES TO DCD FILE AT STEP 45785000 WRITING COORDINATES TO RESTART FILE AT STEP 45785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45785000 446.354 -211.853 -181.336 -211.853 167.708 306.583 -181.336 306.583 311.202 GPRESSURE: 45785000 377.314 -107.178 -278.522 -115.453 209.273 266.19 -232.379 566.855 376.07 PRESSAVG: 45785000 9.04651 16.5917 38.0764 16.5917 7.48252 15.2018 38.0764 15.2018 11.758 GPRESSAVG: 45785000 10.3269 16.9535 37.4396 16.6232 7.66023 15.1578 40.0076 16.9765 12.4299 TIMING: 45785000 CPU: 41054, 0.00841166/step Wall: 41054, 0.00841166/step, 9.84866 hours remaining, 3851.671875 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: 45785000 1828.5466 10336.9385 6854.5389 83.7216 -67753.0905 -633.9747 0.0000 0.0000 22080.3130 -27203.0064 312.0281 -49283.3195 -27040.2870 309.8125 308.4215 320.8860 311932.2197 9.4290 10.1390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45785000 PRESSURE: 45785500 22.1584 428.649 -102.785 428.649 309.86 238.601 -102.785 238.601 -320.188 GPRESSURE: 45785500 -54.614 441.351 -98.9006 400.615 365.42 216.849 -190.916 318.645 -211.138 PRESSAVG: 45785500 -11.5784 -17.2876 -26.117 -17.2876 3.79421 24.2586 -26.117 24.2586 -4.47354 GPRESSAVG: 45785500 -10.7279 -20.2623 -23.8312 -17.5619 2.95472 22.43 -27.289 24.8968 -5.11147 TIMING: 45785500 CPU: 41058.2, 0.00835495/step Wall: 41058.2, 0.00835495/step, 9.7811 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45785500 1902.9814 10315.4181 6882.4244 83.6145 -67918.8607 -531.8079 0.0000 0.0000 21970.2159 -27296.0142 310.4722 -49266.2302 -27118.8900 310.1640 3.9435 33.2229 310953.1524 -4.0859 -4.2949 LDB: ============= START OF LOAD BALANCING ============== 41063.7 LDB: ============== END OF LOAD BALANCING =============== 41063.7 LDB: =============== DONE WITH MIGRATION ================ 41063.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41064.1 LDB: Largest compute 2942 load 0.040658 is 13.6% of average load 0.298041 LDB: Average compute 0.010210 is 3.4% of average load 0.298041 LDB: TIME 41064.1 LOAD: AVG 0.298041 MAX 0.326172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41064.1 LOAD: AVG 0.298041 MAX 0.326172 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41064.1 LOAD: AVG 0.298041 MAX 0.314179 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41064.1 LDB: =============== DONE WITH MIGRATION ================ 41064.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45786000 -442.795 140.793 149.04 140.793 -415.631 -313.118 149.04 -313.118 -31.4927 GPRESSURE: 45786000 -243.424 -0.592302 210.038 337.3 -368.806 -324.464 153.147 -276.567 -179.318 PRESSAVG: 45786000 20.3015 63.8643 47.7568 63.8643 32.8502 39.7342 47.7568 39.7342 -18.1726 GPRESSAVG: 45786000 19.8847 63.2183 47.0425 61.6231 34.2596 42.2444 47.6157 40.1428 -17.5634 TIMING: 45786000 CPU: 41062.4, 0.00840448/step Wall: 41062.4, 0.00840448/step, 9.83791 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45786000 1860.2892 10340.0669 6946.0099 93.1906 -67812.8537 -544.6322 0.0000 0.0000 21845.1111 -27272.8183 308.7043 -49117.9294 -27099.9435 310.4798 -296.6398 -263.8495 311574.5026 11.6597 12.1936 PRESSURE: 45786500 -838.364 151.128 270.825 151.128 -113.209 -315.997 270.825 -315.997 -242.49 GPRESSURE: 45786500 -629.883 77.1297 239.513 193.573 -193.549 -319.904 307.95 -346.376 -260.448 PRESSAVG: 45786500 -33.3965 3.95101 15.0023 3.95101 18.4034 -8.84025 15.0023 -8.84025 13.283 GPRESSAVG: 45786500 -32.9466 3.16437 14.7559 3.78969 16.8547 -10.8784 15.3912 -8.74469 14.4216 TIMING: 45786500 CPU: 41066.6, 0.00836713/step Wall: 41066.6, 0.00836713/step, 9.79303 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45786500 1825.1520 10306.5734 6889.7156 94.5881 -67644.4880 -729.3812 0.0000 0.0000 21961.9403 -27295.8998 310.3553 -49257.8401 -27114.2076 310.0867 -398.0208 -361.2932 312686.6732 -0.5700 -0.5568 PRESSURE: 45787000 229.005 -51.3132 136.505 -51.3132 -310.604 -134.94 136.505 -134.94 -174.336 GPRESSURE: 45787000 342.894 -55.9186 5.1035 -11.9653 -335.965 -261.798 177.261 159.048 -210.106 PRESSAVG: 45787000 15.9326 57.1383 45.1583 57.1383 -63.9036 -32.4233 45.1583 -32.4233 -11.283 GPRESSAVG: 45787000 15.6857 56.09 45.3265 56.0239 -64.9499 -30.3529 45.5713 -32.3011 -13.1386 TIMING: 45787000 CPU: 41070.8, 0.00839431/step Wall: 41070.8, 0.00839431/step, 9.82367 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45787000 1920.2663 10338.9775 6851.4916 87.2571 -67835.8048 -611.6731 0.0000 0.0000 21998.6108 -27250.8746 310.8735 -49249.4854 -27076.7832 310.5357 -85.3116 -67.7253 310789.1079 -19.7513 -20.8009 PRESSURE: 45787500 277.812 -69.3384 -50.9528 -69.3384 -111.535 -77.5755 -50.9528 -77.5755 -603.46 GPRESSURE: 45787500 332.887 -126.933 -122.133 -138.631 -204.121 61.0905 18.6072 27.0516 -530.626 PRESSAVG: 45787500 22.4404 4.92939 37.8413 4.92939 -72.2938 35.5799 37.8413 35.5799 16.8516 GPRESSAVG: 45787500 23.443 4.69235 36.4449 6.62473 -70.9743 35.9088 40.0991 36.014 15.2749 TIMING: 45787500 CPU: 41074.9, 0.00837938/step Wall: 41074.9, 0.00837938/step, 9.80503 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45787500 1885.6169 10370.0848 6809.6127 90.9189 -67876.7793 -527.0202 0.0000 0.0000 21780.5686 -27466.9977 307.7922 -49247.5663 -27300.9950 309.8291 -145.7277 -133.9530 311146.0203 -11.0006 -10.7521 LDB: ============= START OF LOAD BALANCING ============== 41077.2 LDB: ============== END OF LOAD BALANCING =============== 41077.2 LDB: =============== DONE WITH MIGRATION ================ 41077.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41077.5 LDB: Largest compute 1334 load 0.040788 is 13.8% of average load 0.296481 LDB: Average compute 0.010204 is 3.4% of average load 0.296481 LDB: TIME 41077.5 LOAD: AVG 0.296481 MAX 0.316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41077.5 LOAD: AVG 0.296481 MAX 0.316 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41077.5 LOAD: AVG 0.296481 MAX 0.312519 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41077.5 LDB: =============== DONE WITH MIGRATION ================ 41077.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45788000 39.3668 -126.929 -217.827 -126.929 -74.7175 -280.818 -217.827 -280.818 -30.1399 GPRESSURE: 45788000 127.859 -262.471 -243.285 -58.8691 28.0707 -176.897 44.3246 -196.968 -59.3575 PRESSAVG: 45788000 44.9019 62.6126 38.8471 62.6126 -117.302 -18.2709 38.8471 -18.2709 3.50155 GPRESSAVG: 45788000 42.6291 63.1628 40.1801 65.5896 -116.049 -19.205 38.0641 -15.0467 4.83684 TIMING: 45788000 CPU: 41079.1, 0.00833147/step Wall: 41079.1, 0.00833147/step, 9.74782 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45788000 1867.2428 10216.5905 6851.5227 81.6981 -67765.1292 -510.3354 0.0000 0.0000 21813.1148 -27445.2958 308.2521 -49258.4105 -27272.9545 309.7735 -21.8302 32.1909 311716.4516 -22.9661 -22.8610 PRESSURE: 45788500 -104.941 75.4055 334.838 75.4055 -611.928 -5.40313 334.838 -5.40313 23.867 GPRESSURE: 45788500 62.9623 -68.4819 189.127 -77.5784 -669.104 -22.3526 440.126 7.58565 7.7512 PRESSAVG: 45788500 76.3167 13.0105 -1.02516 13.0105 -116.508 -36.9352 -1.02516 -36.9352 12.0243 GPRESSAVG: 45788500 79.1075 12.0476 1.85894 11.3813 -118.237 -37.1233 -3.95506 -40.9079 12.3718 TIMING: 45788500 CPU: 41083.4, 0.00849368/step Wall: 41083.4, 0.00849368/step, 9.93643 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45788500 1887.8340 10278.0048 6837.8747 74.6717 -67695.9968 -658.4566 0.0000 0.0000 21857.4683 -27418.5999 308.8789 -49276.0682 -27245.7686 308.7830 -231.0006 -199.4635 309741.3503 -9.3889 -8.9192 PRESSURE: 45789000 283.143 397.805 215.397 397.805 -521.008 -308.086 215.397 -308.086 34.7802 GPRESSURE: 45789000 101.741 417.369 -10.1934 459.171 -360.922 -326.046 173.319 -285.779 170.896 PRESSAVG: 45789000 89.666 11.3984 -23.807 11.3984 -56.88 22.759 -23.807 22.759 2.23095 GPRESSAVG: 45789000 87.2204 9.36321 -22.2548 8.90008 -56.4371 21.5419 -25.0753 23.1691 0.979894 TIMING: 45789000 CPU: 41087.6, 0.00839225/step Wall: 41087.6, 0.00839225/step, 9.8166 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45789000 1822.4850 10333.8750 6792.2905 66.0945 -68114.5072 -491.4771 0.0000 0.0000 21966.4339 -27624.8054 310.4188 -49591.2394 -27451.9158 308.7770 -67.6950 -29.4283 310674.3173 11.6723 10.5877 LDB: ============= START OF LOAD BALANCING ============== 41090.6 LDB: ============== END OF LOAD BALANCING =============== 41090.6 LDB: =============== DONE WITH MIGRATION ================ 41090.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41091 LDB: Largest compute 1888 load 0.037370 is 12.6% of average load 0.297131 LDB: Average compute 0.010223 is 3.4% of average load 0.297131 LDB: TIME 41091 LOAD: AVG 0.297131 MAX 0.319465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41091 LOAD: AVG 0.297131 MAX 0.319465 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41091 LOAD: AVG 0.297131 MAX 0.312956 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41091 LDB: =============== DONE WITH MIGRATION ================ 41091 Info: useSync: 1 useProxySync: 0 PRESSURE: 45789500 7.88528 -4.65865 -25.7517 -4.65865 712.834 -97.1412 -25.7517 -97.1412 142.888 GPRESSURE: 45789500 120.303 -72.7448 -58.3905 268.589 626.015 -103.878 -163.565 -26.1154 172.653 PRESSAVG: 45789500 44.242 14.7061 -55.0513 14.7061 -56.3872 43.5225 -55.0513 43.5225 15.6998 GPRESSAVG: 45789500 42.6439 14.3541 -53.7767 14.3702 -57.8692 44.3841 -55.8311 41.8242 15.661 TIMING: 45789500 CPU: 41091.8, 0.00843782/step Wall: 41091.8, 0.00843782/step, 9.86873 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45789500 1851.1094 10313.1994 6858.1611 85.0411 -68015.2452 -525.1185 0.0000 0.0000 21912.3425 -27520.5102 309.6544 -49432.8527 -27349.2975 309.0570 287.8691 306.3237 310181.7211 1.1849 0.1452 WRITING COORDINATES TO DCD FILE AT STEP 45790000 WRITING COORDINATES TO RESTART FILE AT STEP 45790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45790000 395.134 -123.164 305.219 -123.164 -427.28 -30.4131 305.219 -30.4131 241.483 GPRESSURE: 45790000 472.257 -173.6 271.483 -149.19 -314.526 41.0989 50.7497 -137.713 87.3655 PRESSAVG: 45790000 38.1408 28.3377 -12.4734 28.3377 -49.5602 -26.0191 -12.4734 -26.0191 -5.70919 GPRESSAVG: 45790000 36.678 28.9698 -10.2076 28.4168 -47.4302 -26.9865 -13.6547 -27.2334 -6.3583 TIMING: 45790000 CPU: 41096, 0.00844601/step Wall: 41096, 0.00844601/step, 9.87714 hours remaining, 3851.671875 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: 45790000 1808.6378 10376.9630 6823.9904 77.4328 -67832.1628 -719.3216 0.0000 0.0000 21971.3970 -27493.0634 310.4889 -49464.4604 -27314.0713 309.0765 69.7791 81.6987 310530.1019 -5.7095 -5.7035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45790000 PRESSURE: 45790500 -548.188 421.442 -397.581 421.442 -115.782 106.176 -397.581 106.176 -706.073 GPRESSURE: 45790500 -425.486 337.335 -426.362 409.95 -327.031 201.923 -189.771 152.067 -551.869 PRESSAVG: 45790500 3.0119 -20.819 35.6836 -20.819 -50.7879 -38.3383 35.6836 -38.3383 -16.558 GPRESSAVG: 45790500 3.87979 -20.177 34.6297 -21.7197 -50.9954 -38.9023 36.6721 -40.6252 -15.7797 TIMING: 45790500 CPU: 41100.2, 0.00844786/step Wall: 41100.2, 0.00844786/step, 9.87813 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45790500 1900.4151 10263.2578 6837.8643 76.6907 -67682.0513 -749.5547 0.0000 0.0000 21958.4363 -27394.9419 310.3058 -49353.3782 -27222.7781 309.7724 -456.6812 -434.7953 312393.1198 -21.4447 -20.9651 LDB: ============= START OF LOAD BALANCING ============== 41104.1 LDB: ============== END OF LOAD BALANCING =============== 41104.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41104.1 LDB: ============= START OF LOAD BALANCING ============== 41104.5 LDB: Largest compute 952 load 0.039546 is 13.4% of average load 0.295851 LDB: Average compute 0.010183 is 3.4% of average load 0.295851 LDB: TIME 41104.5 LOAD: AVG 0.295851 MAX 0.328898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41104.5 LOAD: AVG 0.295851 MAX 0.328898 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41104.5 LOAD: AVG 0.295851 MAX 0.311621 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41104.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41104.5 PRESSURE: 45791000 -173.601 151.715 -131.824 151.715 148.13 -44.9025 -131.824 -44.9025 -464.073 GPRESSURE: 45791000 -131.357 168.926 -90.4383 -24.0579 214.708 -142.248 -72.1334 -17.034 -516.841 PRESSAVG: 45791000 -13.521 42.685 -42.3259 42.685 -35.459 -14.0334 -42.3259 -14.0334 2.95303 GPRESSAVG: 45791000 -13.5156 44.9406 -41.2521 41.8483 -33.9666 -15.17 -41.0011 -14.0543 1.90196 TIMING: 45791000 CPU: 41104.4, 0.00846478/step Wall: 41104.4, 0.00846478/step, 9.89674 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45791000 1860.1771 10366.8346 6838.8434 75.8295 -67677.4709 -737.6330 0.0000 0.0000 22154.6021 -27118.8172 313.0779 -49273.4193 -26939.6088 309.8647 -163.1813 -144.4966 310709.5644 -15.3423 -15.1934 PRESSURE: 45791500 -639.38 631.063 113.126 631.063 -381.006 -151.689 113.126 -151.689 4.94639 GPRESSURE: 45791500 -742.23 494.785 48.4157 365.153 -235.724 -210.772 169.537 -157.234 -44.1985 PRESSAVG: 45791500 3.97491 4.73661 -14.5477 4.73661 -42.3447 -5.87897 -14.5477 -5.87897 -3.94251 GPRESSAVG: 45791500 5.00562 5.94868 -13.5504 1.64043 -39.6306 -5.70974 -15.1367 -6.32771 -5.45282 TIMING: 45791500 CPU: 41108.6, 0.00839575/step Wall: 41108.6, 0.00839575/step, 9.81487 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45791500 1885.8075 10420.8891 6850.8998 106.0869 -67473.3584 -873.7688 0.0000 0.0000 21773.3235 -27310.1204 307.6898 -49083.4440 -27140.7638 311.0722 -338.4800 -340.7175 312068.9077 -14.1041 -13.3593 PRESSURE: 45792000 395.852 404.123 390.767 404.123 -80.012 44.0959 390.767 44.0959 10.2358 GPRESSURE: 45792000 256.215 359.964 478.414 321.425 1.20759 -7.50461 356.386 238.476 66.8931 PRESSAVG: 45792000 19.2367 72.3457 16.2447 72.3457 5.99767 26.8549 16.2447 26.8549 14.65 GPRESSAVG: 45792000 18.6348 72.3305 16.4474 71.2665 4.483 25.7339 16.0321 26.7659 15.8892 TIMING: 45792000 CPU: 41112.8, 0.00837706/step Wall: 41112.8, 0.00837706/step, 9.79185 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45792000 1836.6548 10160.6235 6883.4739 95.7721 -67590.9964 -621.0446 0.0000 0.0000 21895.7770 -27339.7397 309.4203 -49235.5167 -27154.9054 309.9020 108.6919 108.1054 311812.1820 13.2948 13.0023 LDB: ============= START OF LOAD BALANCING ============== 41117.6 LDB: ============== END OF LOAD BALANCING =============== 41117.6 LDB: =============== DONE WITH MIGRATION ================ 41117.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41117.9 LDB: Largest compute 138 load 0.043403 is 14.6% of average load 0.296781 LDB: Average compute 0.010181 is 3.4% of average load 0.296781 LDB: TIME 41117.9 LOAD: AVG 0.296781 MAX 0.321332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41117.9 LOAD: AVG 0.296781 MAX 0.321332 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41117.9 LOAD: AVG 0.296781 MAX 0.312711 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41117.9 LDB: =============== DONE WITH MIGRATION ================ 41117.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45792500 -322.919 -347.069 295.745 -347.069 266.097 -315.207 295.745 -315.207 258.06 GPRESSURE: 45792500 -238.495 -128.42 101.846 -393.023 256.409 -371.163 115.22 -130.384 203.588 PRESSAVG: 45792500 -4.48179 82.3997 -43.4687 82.3997 14.1419 11.0714 -43.4687 11.0714 1.89042 GPRESSAVG: 45792500 -2.94528 85.448 -42.8446 79.121 13.1632 10.8138 -41.5155 11.8132 2.51606 TIMING: 45792500 CPU: 41117, 0.00838077/step Wall: 41117, 0.00838076/step, 9.79502 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45792500 1891.8592 10466.4264 6881.3029 85.4316 -67688.0562 -679.0765 0.0000 0.0000 21940.3022 -27101.8104 310.0495 -49042.1126 -26932.8587 310.6234 67.0794 73.8343 310276.1267 3.8502 4.2447 PRESSURE: 45793000 -342.988 466.587 269.273 466.587 -506.067 284.13 269.273 284.13 -375.442 GPRESSURE: 45793000 -285.488 348.883 225.496 329.035 -446.017 392.368 177.484 162.312 -397.443 PRESSAVG: 45793000 -4.71127 88.207 -77.2015 88.207 17.3304 55.0083 -77.2015 55.0083 25.1727 GPRESSAVG: 45793000 -6.71441 87.8208 -76.5288 88.4026 18.0908 54.3999 -77.1908 52.6384 25.2599 TIMING: 45793000 CPU: 41121.2, 0.00839719/step Wall: 41121.2, 0.00839719/step, 9.81305 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45793000 1873.7026 10384.3614 6843.2549 84.5761 -67884.7635 -666.6920 0.0000 0.0000 22091.7580 -27273.8025 312.1898 -49365.5605 -27097.7162 311.4496 -408.1655 -376.3159 311798.6997 12.5973 12.2121 PRESSURE: 45793500 477.5 -159.083 117.552 -159.083 235.954 -208.835 117.552 -208.835 -642.12 GPRESSURE: 45793500 408.278 -149.967 136.886 -290.673 269.123 -91.8521 -57.6974 -233.83 -510.928 PRESSAVG: 45793500 16.8191 49.3454 -48.6713 49.3454 -28.5993 -21.2009 -48.6713 -21.2009 -13.1926 GPRESSAVG: 45793500 16.433 49.3156 -48.5362 50.0246 -26.5542 -20.6038 -47.7397 -20.6637 -13.7858 TIMING: 45793500 CPU: 41125.4, 0.00837794/step Wall: 41125.4, 0.00837794/step, 9.78939 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45793500 1915.7680 10398.0316 6841.5023 82.1046 -67814.3768 -645.3857 0.0000 0.0000 22013.1697 -27209.1865 311.0792 -49222.3561 -27045.8766 310.8291 23.7780 55.4910 312014.3875 -8.3243 -7.9690 LDB: ============= START OF LOAD BALANCING ============== 41131 LDB: ============== END OF LOAD BALANCING =============== 41131 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41131 LDB: ============= START OF LOAD BALANCING ============== 41131.4 LDB: Largest compute 2951 load 0.042992 is 14.5% of average load 0.296539 LDB: Average compute 0.010187 is 3.4% of average load 0.296539 LDB: TIME 41131.4 LOAD: AVG 0.296539 MAX 0.320035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41131.4 LOAD: AVG 0.296539 MAX 0.320035 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41131.4 LOAD: AVG 0.296539 MAX 0.312761 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41131.4 LDB: =============== DONE WITH MIGRATION ================ 41131.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45794000 -534.42 -35.8152 -364.225 -35.8152 237.337 -59.0073 -364.225 -59.0073 -410.686 GPRESSURE: 45794000 -283.207 -102.035 -168.688 -150.982 -39.6035 -40.0606 -244.966 -132.501 -267.932 PRESSAVG: 45794000 -12.9389 37.8497 51.7707 37.8497 -31.2713 20.6687 51.7707 20.6687 -29.3485 GPRESSAVG: 45794000 -13.5135 36.0323 53.8015 36.6716 -33.8301 21.573 55.8895 18.5371 -29.9506 TIMING: 45794000 CPU: 41129.6, 0.0084508/step Wall: 41129.6, 0.0084508/step, 9.87335 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45794000 1874.5109 10349.2392 6849.6343 92.4249 -67589.8191 -656.0845 0.0000 0.0000 21989.7797 -27090.3146 310.7487 -49080.0943 -26916.0077 311.5391 -235.9228 -196.9140 311505.2616 -24.5196 -25.7647 PRESSURE: 45794500 -234.652 522.305 25.4358 522.305 -389.769 123.921 25.4358 123.921 279.153 GPRESSURE: 45794500 -284.363 338.484 64.5069 330.369 -260.55 134.423 3.32359 196.885 245.636 PRESSAVG: 45794500 18.1514 -44.2888 -29.3336 -44.2888 36.1648 -0.933483 -29.3336 -0.933483 -32.6272 GPRESSAVG: 45794500 17.8218 -46.732 -30.1767 -41.965 36.6973 1.90559 -29.2297 -3.37002 -29.5362 TIMING: 45794500 CPU: 41133.8, 0.00839085/step Wall: 41133.8, 0.00839085/step, 9.80215 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45794500 1852.5736 10428.7764 6900.7574 79.0022 -67565.0718 -792.0755 0.0000 0.0000 22096.8360 -26999.2017 312.2615 -49096.0378 -26823.5822 310.7352 -115.0894 -99.7586 311147.9815 7.2297 8.3277 PRESSURE: 45795000 -15.1705 -251.75 -162.155 -251.75 199.635 320.634 -162.155 320.634 108.36 GPRESSURE: 45795000 -97.8106 -193.058 -31.0168 -229.16 248.29 228.623 -196.949 292.403 130.746 PRESSAVG: 45795000 16.0616 25.2289 23.8991 25.2289 -29.5358 45.0049 23.8991 45.0049 3.35111 GPRESSAVG: 45795000 18.1127 24.461 24.2908 25.9431 -29.2872 44.8071 22.5355 45.7869 2.40209 TIMING: 45795000 CPU: 41138, 0.00833989/step Wall: 41138, 0.00833989/step, 9.74146 hours remaining, 3851.671875 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: 45795000 1927.1352 10357.5592 6841.6095 98.7015 -67427.3079 -708.7110 0.0000 0.0000 21840.7469 -27070.2666 308.6426 -48911.0135 -26898.4695 310.8085 97.6082 93.7419 310609.0733 -3.3744 -2.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45795000 WRITING COORDINATES TO DCD FILE AT STEP 45795000 WRITING COORDINATES TO RESTART FILE AT STEP 45795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45795500 400.639 -147.444 -190.581 -147.444 27.8905 280.778 -190.581 280.778 208.002 GPRESSURE: 45795500 399.912 -241.979 -126.571 -245.167 103.305 320.635 -91.7103 156.751 194.665 PRESSAVG: 45795500 51.4055 -23.2132 -21.0248 -23.2132 36.0082 -3.35979 -21.0248 -3.35979 9.39993 GPRESSAVG: 45795500 49.6069 -21.4271 -20.8513 -24.2817 34.1232 -2.00379 -20.4773 -3.35979 10.4517 TIMING: 45795500 CPU: 41142.2, 0.0083654/step Wall: 41142.2, 0.0083654/step, 9.77009 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45795500 1851.8739 10201.1566 6820.9837 86.2453 -67616.9815 -534.6882 0.0000 0.0000 21772.5881 -27418.8222 307.6794 -49191.4102 -27250.7738 309.8078 212.1772 232.6270 311298.3932 32.2712 31.3939 LDB: ============= START OF LOAD BALANCING ============== 41144.4 LDB: ============== END OF LOAD BALANCING =============== 41144.4 LDB: =============== DONE WITH MIGRATION ================ 41144.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41144.8 LDB: Largest compute 138 load 0.041122 is 13.9% of average load 0.296312 LDB: Average compute 0.010204 is 3.4% of average load 0.296312 LDB: TIME 41144.8 LOAD: AVG 0.296312 MAX 0.326251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41144.8 LOAD: AVG 0.296312 MAX 0.326251 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41144.8 LOAD: AVG 0.296312 MAX 0.312358 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41144.8 LDB: =============== DONE WITH MIGRATION ================ 41144.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45796000 523.837 -261.373 215.076 -261.373 319.161 -49.7274 215.076 -49.7274 102.803 GPRESSURE: 45796000 708.322 -375.623 145.182 -152.148 263.839 -139.645 149.289 -314.52 29.4865 PRESSAVG: 45796000 -4.74565 73.6513 38.8412 73.6513 -8.3104 34.3521 38.8412 34.3521 36.989 GPRESSAVG: 45796000 -6.12365 74.4142 37.2868 73.943 -9.09582 33.4484 38.8405 34.6889 36.3337 TIMING: 45796000 CPU: 41146.4, 0.00845142/step Wall: 41146.4, 0.00845142/step, 9.86938 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45796000 1890.3758 10179.5499 6911.8002 86.0587 -68042.1002 -404.5585 0.0000 0.0000 21797.9376 -27580.9366 308.0377 -49378.8742 -27417.3804 308.9529 315.2669 333.8823 309720.6032 7.9776 7.0381 PRESSURE: 45796500 -275.648 -129.864 -421.711 -129.864 -817.961 -194.102 -421.711 -194.102 -385.837 GPRESSURE: 45796500 -227.978 -70.9326 -160.073 -271.817 -737.686 -196.597 -274.695 -38.5728 -457.391 PRESSAVG: 45796500 11.6996 32.4813 6.33551 32.4813 -35.5607 -34.2776 6.33551 -34.2776 -10.8473 GPRESSAVG: 45796500 11.3858 30.3951 7.74415 32.7438 -36.328 -34.0548 5.94699 -36.3886 -13.9855 TIMING: 45796500 CPU: 41150.6, 0.00842097/step Wall: 41150.6, 0.00842097/step, 9.83265 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45796500 1863.0115 10228.8312 6935.0554 87.9996 -68000.4187 -629.2779 0.0000 0.0000 21947.2748 -27567.5240 310.1480 -49514.7988 -27408.6703 307.9636 -493.1488 -474.3517 309872.5195 -11.5695 -12.9759 PRESSURE: 45797000 42.2621 -311.722 -189.101 -311.722 -139.165 -185.038 -189.101 -185.038 196.87 GPRESSURE: 45797000 -58.6581 -311.006 -274.32 -164.668 77.9415 -190.337 -270.136 -231.526 104.183 PRESSAVG: 45797000 -2.64716 36.0995 43.0795 36.0995 -2.16501 -4.46583 43.0795 -4.46583 12.4039 GPRESSAVG: 45797000 -1.02713 35.7563 40.8052 38.8602 -4.97445 -5.10648 41.9755 -2.81522 12.1465 TIMING: 45797000 CPU: 41154.8, 0.00841561/step Wall: 41154.8, 0.00841561/step, 9.82522 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45797000 1804.9719 10346.8355 6892.1887 89.1440 -67957.1006 -613.9828 0.0000 0.0000 21846.3043 -27591.6390 308.7212 -49437.9433 -27427.3136 308.1629 33.3225 41.1555 310155.4814 2.5306 2.0483 LDB: ============= START OF LOAD BALANCING ============== 41157.9 LDB: ============== END OF LOAD BALANCING =============== 41157.9 LDB: =============== DONE WITH MIGRATION ================ 41157.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41158.2 LDB: Largest compute 134 load 0.039085 is 13.2% of average load 0.296526 LDB: Average compute 0.010204 is 3.4% of average load 0.296526 LDB: TIME 41158.2 LOAD: AVG 0.296526 MAX 0.317257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41158.2 LOAD: AVG 0.296526 MAX 0.317257 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41158.2 LOAD: AVG 0.296526 MAX 0.311851 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41158.2 LDB: =============== DONE WITH MIGRATION ================ 41158.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45797500 280.911 -187.977 -134.887 -187.977 718.567 -359.094 -134.887 -359.094 124.097 GPRESSURE: 45797500 158.64 -84.2157 -57.4059 -193.62 830.075 -441.706 -135.153 -116.049 162.17 PRESSAVG: 45797500 11.5408 0.804068 45.2503 0.804068 -38.2926 29.0794 45.2503 29.0794 0.64231 GPRESSAVG: 45797500 11.1227 3.39271 47.9284 -1.72448 -39.4206 28.5794 44.9757 29.6254 0.181608 TIMING: 45797500 CPU: 41159, 0.0083823/step Wall: 41159, 0.0083823/step, 9.78518 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45797500 1882.4492 10318.4154 6811.7463 85.5995 -67872.3599 -376.9254 0.0000 0.0000 21895.1384 -27255.9366 309.4113 -49151.0750 -27079.5596 309.1558 374.5249 383.6282 310708.3937 -8.7031 -9.3721 PRESSURE: 45798000 273.126 25.4609 371.513 25.4609 -181.033 -228.974 371.513 -228.974 317.666 GPRESSURE: 45798000 437.586 154.304 251.285 144.867 -134.964 -246.537 193.555 -41.9608 159.348 PRESSAVG: 45798000 -25.2573 -0.478251 -3.69933 -0.478251 -30.5072 -20.2568 -3.69933 -20.2568 -14.1398 GPRESSAVG: 45798000 -23.3394 -1.03541 -5.02244 -2.43047 -30.0608 -19.7932 -2.35587 -20.9151 -13.5006 TIMING: 45798000 CPU: 41163.2, 0.00841604/step Wall: 41163.2, 0.00841604/step, 9.82339 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45798000 1824.4744 10474.5219 6857.1971 87.0803 -67899.6706 -670.6268 0.0000 0.0000 21837.8254 -27489.1983 308.6013 -49327.0237 -27324.1919 309.4139 136.5866 153.9898 309777.8149 -23.3014 -22.3002 PRESSURE: 45798500 -526.418 -191.265 64.0956 -191.265 -181.313 -136.101 64.0956 -136.101 -182.395 GPRESSURE: 45798500 -580.242 -154.039 55.4166 -296.754 -205.806 -191.208 56.1205 -75.0789 -81.7007 PRESSAVG: 45798500 76.5975 30.2404 60.7992 30.2404 -102.196 -1.65726 60.7992 -1.65726 45.4473 GPRESSAVG: 45798500 76.0248 30.4693 60.7088 28.928 -102.691 -1.27104 62.4177 -3.16922 46.7017 TIMING: 45798500 CPU: 41167.5, 0.00845167/step Wall: 41167.5, 0.00845167/step, 9.8638 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45798500 1884.0617 10321.1996 6800.9978 96.3270 -67814.5826 -526.6998 0.0000 0.0000 21959.5490 -27279.1473 310.3215 -49238.6963 -27104.3933 309.7521 -296.7084 -289.2496 311291.8441 6.6163 6.6785 LDB: ============= START OF LOAD BALANCING ============== 41171.4 LDB: ============== END OF LOAD BALANCING =============== 41171.4 LDB: =============== DONE WITH MIGRATION ================ 41171.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41171.7 LDB: Largest compute 2936 load 0.039361 is 13.2% of average load 0.297579 LDB: Average compute 0.010224 is 3.4% of average load 0.297579 LDB: TIME 41171.7 LOAD: AVG 0.297579 MAX 0.325338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41171.7 LOAD: AVG 0.297579 MAX 0.325338 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41171.7 LOAD: AVG 0.297579 MAX 0.313717 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41171.7 LDB: =============== DONE WITH MIGRATION ================ 41171.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45799000 -187.793 -110.07 187.048 -110.07 -448.403 -73.4217 187.048 -73.4217 170.529 GPRESSURE: 45799000 -258.379 -212.198 271.615 77.8518 -262.969 1.7705 98.4844 -96.8484 151.104 PRESSAVG: 45799000 -18.0995 -6.18428 48.8746 -6.18428 -30.3592 -6.76567 48.8746 -6.76567 -29.3846 GPRESSAVG: 45799000 -18.6125 -7.24002 49.1393 -5.6631 -30.1021 -6.80064 47.0815 -4.99789 -29.1633 TIMING: 45799000 CPU: 41171.7, 0.00844169/step Wall: 41171.7, 0.00844169/step, 9.85098 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45799000 1804.3822 10365.6359 6864.7405 88.0315 -67750.4402 -602.6228 0.0000 0.0000 22129.2717 -27101.0012 312.7199 -49230.2728 -26940.2823 310.3115 -155.2224 -123.4145 311071.7340 -25.9477 -25.9593 PRESSURE: 45799500 -682.448 -38.2338 -71.9563 -38.2337 312.644 -451.115 -71.9563 -451.115 115.303 GPRESSURE: 45799500 -657.721 -185.208 -108.47 184.761 334.414 -605.098 3.40793 -393.655 180.668 PRESSAVG: 45799500 -24.9878 -1.27788 44.1411 -1.27788 -17.6347 -31.5863 44.1411 -31.5863 -16.3512 GPRESSAVG: 45799500 -25.7819 -2.91651 43.5985 -1.94116 -16.0688 -33.1215 46.0424 -32.4304 -15.6195 TIMING: 45799500 CPU: 41175.9, 0.00837332/step Wall: 41175.9, 0.00837332/step, 9.77003 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45799500 1811.7279 10360.9974 6897.4049 76.8515 -67784.3131 -622.3680 0.0000 0.0000 22005.7441 -27253.9555 310.9743 -49259.6996 -27074.8408 309.6740 -84.8337 -47.5464 310872.9603 -19.6579 -19.1568 WRITING COORDINATES TO DCD FILE AT STEP 45800000 WRITING COORDINATES TO RESTART FILE AT STEP 45800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45800000 -47.0786 -123.389 -323.363 -123.389 -154.681 70.442 -323.363 70.442 -351.825 GPRESSURE: 45800000 -69.4716 -191.796 -59.3306 -72.4752 -70.0798 31.4403 5.34443 45.7897 -303.343 PRESSAVG: 45800000 37.0464 57.0175 -28.8175 57.0175 -66.6385 -42.6934 -28.8175 -42.6934 54.6913 GPRESSAVG: 45800000 38.0896 57.3416 -28.8075 56.2398 -66.8298 -41.8428 -29.9978 -42.7785 55.7487 TIMING: 45800000 CPU: 41180.1, 0.00840177/step Wall: 41180.1, 0.00840177/step, 9.80206 hours remaining, 3851.671875 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: 45800000 1927.7653 10429.2749 6824.3253 90.6302 -67826.3121 -662.2660 0.0000 0.0000 22087.4736 -27129.1087 312.1292 -49216.5823 -26956.4884 311.4029 -184.5281 -147.6315 310977.3496 8.3664 9.0028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45800000 LDB: ============= START OF LOAD BALANCING ============== 41184.8 LDB: ============== END OF LOAD BALANCING =============== 41184.8 LDB: =============== DONE WITH MIGRATION ================ 41184.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41185.2 LDB: Largest compute 952 load 0.041585 is 14.0% of average load 0.297150 LDB: Average compute 0.010192 is 3.4% of average load 0.297150 LDB: TIME 41185.2 LOAD: AVG 0.29715 MAX 0.318771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41185.2 LOAD: AVG 0.29715 MAX 0.318771 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41185.2 LOAD: AVG 0.29715 MAX 0.312895 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41185.2 LDB: =============== DONE WITH MIGRATION ================ 41185.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45800500 -205.086 -300.487 307.267 -300.487 -486.652 -15.0071 307.267 -15.0071 -14.3682 GPRESSURE: 45800500 -110.502 -257.269 347.503 -107.944 -454.434 -34.5619 245.43 -40.3653 -55.0528 PRESSAVG: 45800500 55.0378 17.5892 -57.9471 17.5892 -41.2863 24.6464 -57.9471 24.6464 5.93318 GPRESSAVG: 45800500 56.5846 18.577 -57.7877 15.5195 -41.6677 23.6356 -54.1661 26.0969 6.26346 TIMING: 45800500 CPU: 41184.3, 0.00843666/step Wall: 41184.3, 0.00843666/step, 9.8416 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45800500 1894.2739 10336.9299 6867.2478 86.3832 -67799.7857 -527.0986 0.0000 0.0000 21875.7418 -27266.3077 309.1372 -49142.0495 -27097.1926 311.0308 -235.3684 -206.6631 311351.0336 6.5616 7.0601 PRESSURE: 45801000 484.617 -164.315 -199.173 -164.315 -195.241 221.354 -199.173 221.354 -410.923 GPRESSURE: 45801000 415.433 46.7536 -172.383 -43.748 -56.5855 271.704 -125.425 291.283 -452.58 PRESSAVG: 45801000 -9.13249 -32.8172 -52.3011 -32.8172 36.4534 -9.45967 -52.3011 -9.45967 11.2655 GPRESSAVG: 45801000 -9.14277 -31.6082 -51.0596 -35.132 36.1753 -8.03715 -53.5413 -9.59827 12.1273 TIMING: 45801000 CPU: 41188.5, 0.00840444/step Wall: 41188.5, 0.00840444/step, 9.80285 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45801000 1904.2189 10403.2488 6831.9406 88.1456 -67856.8956 -587.8975 0.0000 0.0000 22001.5904 -27215.6489 310.9156 -49217.2392 -27043.2217 310.2856 -40.5157 -31.2441 310743.0488 12.8622 13.0533 PRESSURE: 45801500 102.815 326.231 164.141 326.231 376.853 174.989 164.141 174.989 -103.988 GPRESSURE: 45801500 -23.0651 198.735 156.695 425.698 608.063 79.4046 113.446 127.999 -162.879 PRESSAVG: 45801500 -13.7021 56.8341 -60.8986 56.8341 60.8796 13.7857 -60.8986 13.7857 -18.9308 GPRESSAVG: 45801500 -14.8314 55.9994 -62.8472 58.6223 63.1102 13.8699 -60.6762 15.9224 -19.4463 TIMING: 45801500 CPU: 41192.7, 0.00840176/step Wall: 41192.7, 0.00840176/step, 9.79855 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45801500 1839.0102 10386.4279 6847.2661 80.5464 -67559.0824 -726.4573 0.0000 0.0000 21877.0223 -27255.2668 309.1552 -49132.2891 -27082.8646 309.4620 125.2266 140.7062 311668.7876 9.4156 9.6108 LDB: ============= START OF LOAD BALANCING ============== 41198.3 LDB: ============== END OF LOAD BALANCING =============== 41198.3 LDB: =============== DONE WITH MIGRATION ================ 41198.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41198.6 LDB: Largest compute 127 load 0.038801 is 13.1% of average load 0.296446 LDB: Average compute 0.010181 is 3.4% of average load 0.296446 LDB: TIME 41198.6 LOAD: AVG 0.296446 MAX 0.322067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41198.6 LOAD: AVG 0.296446 MAX 0.322067 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41198.6 LOAD: AVG 0.296446 MAX 0.312503 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41198.6 LDB: =============== DONE WITH MIGRATION ================ 41198.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45802000 -82.1002 -31.9362 272.035 -31.9362 -597.456 -118.694 272.035 -118.694 -411.896 GPRESSURE: 45802000 -186.108 39.0269 8.77949 -121.106 -458.939 -276.923 312.964 -49.8646 -498.554 PRESSAVG: 45802000 -32.0002 39.2955 -37.3935 39.2955 43.1568 -5.00232 -37.3935 -5.00232 11.941 GPRESSAVG: 45802000 -29.684 40.5129 -36.9534 37.8411 41.7609 -5.28589 -38.895 -6.33903 14.0219 TIMING: 45802000 CPU: 41196.9, 0.00842723/step Wall: 41196.9, 0.00842723/step, 9.82708 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45802000 1919.9809 10229.7800 6848.2185 67.9599 -67783.1397 -640.0814 0.0000 0.0000 22059.7215 -27297.5602 311.7371 -49357.2817 -27125.1438 310.3207 -363.8174 -381.2004 312227.4880 7.6992 8.6996 PRESSURE: 45802500 133.621 313.837 -465.64 313.837 818.009 -83.7598 -465.64 -83.7598 -85.3307 GPRESSURE: 45802500 313.356 306.419 -467.155 459.266 597.288 -189.297 -324.424 62.2186 -27.2516 PRESSAVG: 45802500 12.2851 -4.16713 -7.36562 -4.16713 -0.964997 37.2407 -7.36562 37.2407 33.3731 GPRESSAVG: 45802500 13.0397 -4.55893 -8.00538 -3.18134 -0.406944 36.1192 -9.48632 37.0983 32.9289 TIMING: 45802500 CPU: 41201.1, 0.0084076/step Wall: 41201.1, 0.0084076/step, 9.80302 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45802500 1839.2076 10404.1560 6849.4405 79.6101 -67724.5277 -558.8644 0.0000 0.0000 21961.8982 -27149.0798 310.3547 -49110.9781 -26987.2919 308.9806 288.7664 294.4642 310904.4703 14.8977 15.1872 PRESSURE: 45803000 -448.851 125.432 56.1733 125.432 151.34 1.00534 56.1733 1.00534 54.5907 GPRESSURE: 45803000 -379.678 112.513 199.861 155.172 77.9644 -37.4717 228.034 -236.47 70.6209 PRESSAVG: 45803000 -16.9668 -16.8407 30.3134 -16.8407 43.0201 -15.7467 30.3134 -15.7467 -15.9018 GPRESSAVG: 45803000 -16.6493 -16.5694 28.7461 -17.8494 43.4008 -13.9353 31.9529 -16.9907 -16.4812 TIMING: 45803000 CPU: 41205.3, 0.008446/step Wall: 41205.3, 0.008446/step, 9.84662 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45803000 1851.0691 10344.3032 6843.6852 88.3350 -67382.0955 -729.8410 0.0000 0.0000 21952.1446 -27032.3994 310.2168 -48984.5440 -26865.8373 310.5000 -80.9735 -77.0310 312372.9976 3.3839 3.4234 PRESSURE: 45803500 -317.378 178.771 -182.784 178.771 93.227 102.841 -182.784 102.841 255.593 GPRESSURE: 45803500 -262.572 305.874 -399.11 91.466 79.8218 107.487 -124.363 68.2785 234.194 PRESSAVG: 45803500 -22.968 78.5799 31.3349 78.5799 46.6442 -22.3945 31.3349 -22.3945 17.7725 GPRESSAVG: 45803500 -22.4078 76.7013 30.1957 79.5784 47.0924 -21.5416 32.1079 -19.8981 17.7688 TIMING: 45803500 CPU: 41209.5, 0.00844554/step Wall: 41209.5, 0.00844554/step, 9.84492 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45803500 1857.1658 10459.7676 6861.7235 84.2523 -67552.0438 -716.0228 0.0000 0.0000 21924.7407 -27080.4167 309.8296 -49005.1574 -26921.8072 310.7915 10.4808 17.1481 311618.7981 13.8162 14.1511 LDB: ============= START OF LOAD BALANCING ============== 41211.8 LDB: ============== END OF LOAD BALANCING =============== 41211.8 LDB: =============== DONE WITH MIGRATION ================ 41211.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41212.1 LDB: Largest compute 2936 load 0.039422 is 13.3% of average load 0.296346 LDB: Average compute 0.010171 is 3.4% of average load 0.296346 LDB: TIME 41212.1 LOAD: AVG 0.296346 MAX 0.332591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41212.1 LOAD: AVG 0.296346 MAX 0.332591 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41212.1 LOAD: AVG 0.296346 MAX 0.311969 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41212.1 LDB: =============== DONE WITH MIGRATION ================ 41212.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45804000 44.9227 331.505 321.148 331.505 280.584 -108.726 321.148 -108.726 467.957 GPRESSURE: 45804000 8.26488 165.491 199.345 177.452 359.15 156.573 192.857 -405.69 436.192 PRESSAVG: 45804000 -51.7033 52.7395 90.9509 52.7395 44.2125 13.0122 90.9509 13.0122 25.7746 GPRESSAVG: 45804000 -50.4426 51.4826 90.2965 52.6152 44.8667 13.6333 89.6291 14.9093 23.2152 TIMING: 45804000 CPU: 41213.8, 0.00841042/step Wall: 41213.8, 0.00841041/step, 9.80281 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45804000 1875.5066 10260.6440 6834.2353 73.5126 -67586.1783 -472.2542 0.0000 0.0000 22099.4311 -26915.1030 312.2982 -49014.5340 -26730.6440 312.4953 264.4880 267.8687 311959.3547 6.0946 5.8798 PRESSURE: 45804500 -137.682 -47.9372 190.253 -47.9372 36.2142 -64.9386 190.253 -64.9386 105.267 GPRESSURE: 45804500 6.43844 168.766 329.59 -25.7264 -41.1414 -72.38 130.777 -17.6724 25.6477 PRESSAVG: 45804500 -5.13362 2.94136 82.9493 2.94136 47.2303 49.5766 82.9493 49.5766 -17.2517 GPRESSAVG: 45804500 -3.23568 3.81238 81.8564 4.43425 46.9926 50.3348 84.6907 50.257 -16.9817 TIMING: 45804500 CPU: 41217.9, 0.00836274/step Wall: 41217.9, 0.00836274/step, 9.74607 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45804500 1901.3666 10408.9797 6836.6993 88.4651 -67673.5473 -523.9658 0.0000 0.0000 21974.4908 -26987.5116 310.5326 -48962.0024 -26813.9626 311.8669 1.2664 -3.0184 311582.3412 8.2817 8.9251 WRITING COORDINATES TO DCD FILE AT STEP 45805000 WRITING COORDINATES TO RESTART FILE AT STEP 45805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45805000 -387.392 131.512 -374.682 131.512 85.8949 116.445 -374.682 116.445 -783.818 GPRESSURE: 45805000 -445.979 118.934 -565.129 128.591 115.423 -49.2666 -334.705 41.5778 -677.786 PRESSAVG: 45805000 -71.3607 -10.8578 36.3291 -10.8578 61.4935 -13.2642 36.3291 -13.2642 0.315174 GPRESSAVG: 45805000 -72.6312 -8.82852 35.9775 -13.0256 62.5248 -15.018 35.6212 -12.7697 0.976412 TIMING: 45805000 CPU: 41222.1, 0.00841854/step Wall: 41222.1, 0.00841853/step, 9.80993 hours remaining, 3851.671875 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: 45805000 1891.7395 10303.6075 6815.0660 88.9721 -67651.1604 -661.1662 0.0000 0.0000 22075.5313 -27137.4103 311.9605 -49212.9416 -26955.7528 310.8721 -361.7718 -336.1141 312890.4324 -3.1840 -3.0433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45805000 LDB: ============= START OF LOAD BALANCING ============== 41225.2 LDB: ============== END OF LOAD BALANCING =============== 41225.2 LDB: =============== DONE WITH MIGRATION ================ 41225.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41225.6 LDB: Largest compute 2936 load 0.037714 is 12.7% of average load 0.296037 LDB: Average compute 0.010181 is 3.4% of average load 0.296037 LDB: TIME 41225.6 LOAD: AVG 0.296037 MAX 0.323452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41225.6 LOAD: AVG 0.296037 MAX 0.323452 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41225.6 LOAD: AVG 0.296037 MAX 0.312201 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41225.6 LDB: =============== DONE WITH MIGRATION ================ 41225.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45805500 194.378 -79.9179 -77.0439 -79.9179 405.04 -388.228 -77.0439 -388.228 170.82 GPRESSURE: 45805500 220.216 153.807 -35.9981 -71.5965 445.158 -520.248 -79.2081 -97.0168 275.974 PRESSAVG: 45805500 -11.5727 -11.2177 -37.9174 -11.2177 54.8726 1.47234 -37.9174 1.47234 -4.67222 GPRESSAVG: 45805500 -11.7419 -9.61256 -38.7478 -10.8863 53.5296 4.05866 -39.5997 2.53633 -4.71192 TIMING: 45805500 CPU: 41226.3, 0.00839809/step Wall: 41226.3, 0.00839809/step, 9.78495 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45805500 1886.9027 10426.0131 6887.4731 99.5976 -67811.2344 -578.8736 0.0000 0.0000 21884.2020 -27205.9195 309.2567 -49090.1216 -27037.4548 309.7392 256.7461 313.7826 310439.8650 12.8759 12.3586 PRESSURE: 45806000 -116.56 -131.367 176.084 -131.367 384.199 -140.567 176.084 -140.567 188.866 GPRESSURE: 45806000 -140.971 -216.488 168.01 -187.529 299.893 -150.935 162.877 -78.0713 301.827 PRESSAVG: 45806000 -74.9467 -62.2929 73.2307 -62.2929 23.9813 -47.3589 73.2307 -47.3589 -6.13338 GPRESSAVG: 45806000 -74.6589 -61.8185 74.4317 -61.1351 24.2755 -47.5862 73.6498 -50.5305 -6.21435 TIMING: 45806000 CPU: 41230.5, 0.0083156/step Wall: 41230.5, 0.0083156/step, 9.68767 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45806000 1887.1270 10314.2522 6825.6355 88.5340 -67836.7769 -593.1571 0.0000 0.0000 22128.6163 -27185.7690 312.7107 -49314.3853 -27013.6246 310.1371 152.1686 153.5832 310375.6427 -19.0329 -18.8659 PRESSURE: 45806500 -68.2209 -399.244 -73.4014 -399.244 515.794 -149.421 -73.4014 -149.421 452.286 GPRESSURE: 45806500 -171.519 -319.795 -23.2359 -292.456 551.788 2.50545 -167.992 -153.689 558.451 PRESSAVG: 45806500 -18.2512 -36.9542 60.5789 -36.9542 -6.37168 -43.0841 60.5789 -43.0841 0.382146 GPRESSAVG: 45806500 -17.3691 -37.4518 59.0204 -34.9796 -5.64452 -41.4536 59.0766 -43.5392 -2.01228 TIMING: 45806500 CPU: 41234.7, 0.00835981/step Wall: 41234.7, 0.00835981/step, 9.73801 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45806500 1833.4130 10430.1791 6822.3698 88.9762 -67826.1407 -660.9827 0.0000 0.0000 21928.4073 -27383.7780 309.8814 -49312.1853 -27221.4866 309.7937 299.9532 312.9067 310573.7290 -8.0802 -8.3420 LDB: ============= START OF LOAD BALANCING ============== 41238.6 LDB: ============== END OF LOAD BALANCING =============== 41238.6 LDB: =============== DONE WITH MIGRATION ================ 41238.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41238.9 LDB: Largest compute 2936 load 0.042080 is 14.2% of average load 0.296423 LDB: Average compute 0.010202 is 3.4% of average load 0.296423 LDB: TIME 41238.9 LOAD: AVG 0.296423 MAX 0.320517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41238.9 LOAD: AVG 0.296423 MAX 0.320517 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41238.9 LOAD: AVG 0.296423 MAX 0.312533 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41238.9 LDB: =============== DONE WITH MIGRATION ================ 41238.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45807000 -163.892 116.791 181.743 116.791 -319.124 -171.118 181.743 -171.118 89.3468 GPRESSURE: 45807000 -175.267 193.938 72.497 21.6614 -419.165 -237.849 127.422 -234.42 188.532 PRESSAVG: 45807000 -58.3867 31.0731 21.6969 31.0731 30.5722 -15.1765 21.6969 -15.1765 21.1607 GPRESSAVG: 45807000 -58.504 32.3668 22.9651 29.8848 30.1897 -18.0106 22.542 -13.6557 21.028 TIMING: 45807000 CPU: 41238.9, 0.00834759/step Wall: 41238.9, 0.00834759/step, 9.72262 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45807000 1808.0118 10308.9747 6853.6772 76.5919 -67733.1392 -547.0464 0.0000 0.0000 21983.1746 -27249.7554 310.6553 -49232.9300 -27082.1863 309.9394 -131.2232 -135.2997 311541.0196 -2.2179 -2.4288 PRESSURE: 45807500 -12.3093 -83.7797 -229.329 -83.7797 -50.5114 82.6046 -229.329 82.6046 -168.831 GPRESSURE: 45807500 -69.0175 125.6 -271.79 -94.2182 17.0094 132.976 -193.112 -66.9884 -143.408 PRESSAVG: 45807500 -12.9999 -45.5157 28.8865 -45.5157 -32.4848 18.9302 28.8865 18.9302 10.2224 GPRESSAVG: 45807500 -10.9899 -46.3526 29.7213 -47.7951 -31.9003 19.84 27.2137 18.6908 9.69844 TIMING: 45807500 CPU: 41243, 0.00837651/step Wall: 41243, 0.00837651/step, 9.75514 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45807500 1849.3903 10347.3170 6821.4675 66.7196 -67690.7011 -623.3811 0.0000 0.0000 22036.9645 -27192.2232 311.4155 -49229.1877 -27012.8150 310.4873 -77.2171 -65.1386 311048.6145 -11.7541 -11.0639 PRESSURE: 45808000 30.5041 21.9069 -386.808 21.9069 311.033 -34.8062 -386.808 -34.8062 326.193 GPRESSURE: 45808000 87.566 96.2924 -345.265 102.973 377.637 -104.03 -521.645 -24.6261 224.722 PRESSAVG: 45808000 17.818 -8.74103 -17.8774 -8.74103 -37.511 29.3344 -17.8774 29.3344 29.7707 GPRESSAVG: 45808000 19.6111 -8.84547 -19.5399 -9.44301 -35.7169 27.0943 -18.7818 29.2182 28.6789 TIMING: 45808000 CPU: 41247.3, 0.0085209/step Wall: 41247.3, 0.0085209/step, 9.92212 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45808000 1826.9555 10414.7383 6795.6906 83.7849 -67482.9956 -602.2409 0.0000 0.0000 21993.4044 -26970.6627 310.7999 -48964.0671 -26792.5708 310.7899 222.5765 229.9748 311153.9603 3.3592 4.1910 LDB: ============= START OF LOAD BALANCING ============== 41252.1 LDB: ============== END OF LOAD BALANCING =============== 41252.1 LDB: =============== DONE WITH MIGRATION ================ 41252.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41252.4 LDB: Largest compute 127 load 0.041054 is 13.8% of average load 0.297676 LDB: Average compute 0.010233 is 3.4% of average load 0.297676 LDB: TIME 41252.4 LOAD: AVG 0.297676 MAX 0.324137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41252.4 LOAD: AVG 0.297676 MAX 0.324137 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41252.4 LOAD: AVG 0.297676 MAX 0.313791 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41252.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41252.4 PRESSURE: 45808500 -505.905 196.849 343.231 196.849 -800.668 162.865 343.231 162.865 185.022 GPRESSURE: 45808500 -462.374 133.025 410.894 292.736 -909.524 -122.09 225.115 72.0422 283.536 PRESSAVG: 45808500 20.8068 18.2619 -4.49379 18.2619 37.6573 -13.988 -4.49379 -13.988 -27.4302 GPRESSAVG: 45808500 21.7937 17.769 -3.43841 16.2158 37.4082 -14.5109 -3.63492 -12.9304 -27.6543 TIMING: 45808500 CPU: 41251.5, 0.00841984/step Wall: 41251.5, 0.00841984/step, 9.80326 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45808500 1867.2700 10391.0981 6907.5638 74.1519 -67410.4593 -923.9446 0.0000 0.0000 22072.1212 -27022.1988 311.9123 -49094.3200 -26847.8420 311.4457 -373.8503 -362.7874 310118.3463 10.3446 10.5159 PRESSURE: 45809000 -182.57 44.9471 277.732 44.9471 -579.732 -70.9747 277.732 -70.9747 -31.7101 GPRESSURE: 45809000 -369.873 198.496 292.763 186.075 -500.003 -257.076 161.06 -151.489 71.0889 PRESSAVG: 45809000 -29.6513 6.42394 48.643 6.42394 14.4003 -10.7909 48.643 -10.7909 -22.1216 GPRESSAVG: 45809000 -29.0442 6.53169 50.1163 6.29254 14.3253 -8.67248 47.6883 -10.7508 -21.6641 TIMING: 45809000 CPU: 41255.7, 0.00841416/step Wall: 41255.7, 0.00841415/step, 9.79548 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45809000 1876.8690 10387.4960 6821.6114 88.2325 -67832.7237 -565.3458 0.0000 0.0000 22176.8709 -27046.9897 313.3926 -49223.8606 -26869.0643 312.5531 -264.6705 -266.2625 311473.0056 -12.4575 -12.1277 PRESSURE: 45809500 221.762 -124.12 96.5122 -124.12 70.7983 -99.2439 96.5122 -99.2439 715.089 GPRESSURE: 45809500 394.083 -191.681 184.284 -12.4178 57.8685 71.2578 -91.8847 -195.264 708.836 PRESSAVG: 45809500 -83.739 70.0571 25.0532 70.0571 8.25623 7.42603 25.0532 7.42603 -11.0257 GPRESSAVG: 45809500 -81.3414 67.2732 25.6645 69.1488 8.98623 7.36249 25.8329 5.478 -13.5197 TIMING: 45809500 CPU: 41259.9, 0.00844978/step Wall: 41259.9, 0.00844978/step, 9.83578 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45809500 1818.5765 10346.1660 6803.0386 89.0106 -67706.3364 -665.6219 0.0000 0.0000 21840.4384 -27474.7283 308.6383 -49315.1666 -27302.4275 310.3649 335.8832 386.9293 311086.4082 -28.8361 -28.6249 LDB: ============= START OF LOAD BALANCING ============== 41265.5 LDB: ============== END OF LOAD BALANCING =============== 41265.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41265.5 LDB: ============= START OF LOAD BALANCING ============== 41265.9 LDB: Largest compute 952 load 0.040749 is 13.7% of average load 0.296559 LDB: Average compute 0.010218 is 3.4% of average load 0.296559 LDB: TIME 41265.9 LOAD: AVG 0.296559 MAX 0.321583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41265.9 LOAD: AVG 0.296559 MAX 0.321583 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41265.9 LOAD: AVG 0.296559 MAX 0.312748 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41265.9 LDB: =============== DONE WITH MIGRATION ================ 41265.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45810000 WRITING COORDINATES TO RESTART FILE AT STEP 45810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45810000 -158.055 -4.77877 -136.353 -4.77877 138.046 -318.748 -136.353 -318.748 -51.6192 GPRESSURE: 45810000 -72.0781 -108.899 -162.019 -8.43567 168.262 -299.054 132.498 -281.758 -46.6747 PRESSAVG: 45810000 25.6198 48.4772 -54.388 48.4772 -15.513 29.9021 -54.388 29.9021 33.1179 GPRESSAVG: 45810000 23.5342 46.1817 -52.3093 48.1795 -14.7489 27.3989 -55.3778 31.7799 33.9551 TIMING: 45810000 CPU: 41264.2, 0.00843958/step Wall: 41264.2, 0.00843958/step, 9.82273 hours remaining, 3851.671875 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: 45810000 1870.0770 10212.7379 6859.6571 86.0571 -67639.1143 -841.2017 0.0000 0.0000 21897.4312 -27554.3558 309.4437 -49451.7869 -27378.7305 309.5432 -23.8760 16.5030 310293.1256 14.4082 14.2468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45810000 PRESSURE: 45810500 -27.9799 -382.05 21.2746 -382.05 -367.275 -182.484 21.2746 -182.484 109.361 GPRESSURE: 45810500 -73.8641 -258.01 90.7898 -319.668 -466.079 -150.459 196.542 -347.834 318.48 PRESSAVG: 45810500 -11.787 -13.1096 8.38141 -13.1096 36.4366 -47.6857 8.38141 -47.6857 22.0631 GPRESSAVG: 45810500 -8.41637 -12.8702 6.3514 -12.4609 35.7338 -49.8261 7.88785 -44.8943 23.1622 TIMING: 45810500 CPU: 41268.4, 0.00838586/step Wall: 41268.4, 0.00838586/step, 9.75905 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45810500 1906.6806 10487.9386 6815.6335 86.2286 -67913.5210 -682.4513 0.0000 0.0000 21898.8745 -27400.6165 309.4641 -49299.4911 -27232.5551 310.7688 -95.2979 -73.8211 309838.0950 15.5709 16.8266 PRESSURE: 45811000 243.877 -98.5544 50.2594 -98.5544 428.884 -225.953 50.2594 -225.953 268.156 GPRESSURE: 45811000 178.759 -42.7805 125.15 -45.2786 475.75 -137.664 -64.475 -121.061 265.738 PRESSAVG: 45811000 57.5495 14.797 30.4498 14.797 -118.239 -25.4736 30.4498 -25.4736 -37.2066 GPRESSAVG: 45811000 57.3842 15.4529 30.6853 13.6256 -117.037 -24.6458 31.4272 -26.8748 -35.9515 TIMING: 45811000 CPU: 41272.6, 0.00840933/step Wall: 41272.6, 0.00840933/step, 9.78519 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45811000 1845.8745 10432.2525 6854.7039 91.2177 -68074.9829 -589.6476 0.0000 0.0000 21824.9689 -27615.6131 308.4197 -49440.5819 -27433.8223 309.7228 313.6390 306.7489 309648.6494 -32.6322 -31.8682 PRESSURE: 45811500 -538.544 -71.5164 114.706 -71.5164 -225.211 183.56 114.706 183.56 -386.069 GPRESSURE: 45811500 -285.618 14.0856 176.574 -168.644 -189.595 122.874 354.127 -22.8135 -524.491 PRESSAVG: 45811500 -28.1449 12.9761 0.532416 12.9761 29.7568 3.72631 0.532416 3.72631 -11.2386 GPRESSAVG: 45811500 -27.3054 11.7748 -0.422032 12.8498 30.1915 2.74069 0.954576 4.09435 -11.4063 TIMING: 45811500 CPU: 41276.8, 0.00843199/step Wall: 41276.8, 0.00843199/step, 9.81039 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45811500 1844.1942 10424.9939 6800.3518 83.5471 -67957.3839 -736.6526 0.0000 0.0000 21980.7193 -27560.2302 310.6206 -49540.9495 -27387.2254 309.0679 -383.2748 -333.2346 309475.7808 -3.2089 -2.8401 LDB: ============= START OF LOAD BALANCING ============== 41279 LDB: ============== END OF LOAD BALANCING =============== 41279 LDB: =============== DONE WITH MIGRATION ================ 41279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41279.3 LDB: Largest compute 2936 load 0.042066 is 14.2% of average load 0.297204 LDB: Average compute 0.010224 is 3.4% of average load 0.297204 LDB: TIME 41279.3 LOAD: AVG 0.297204 MAX 0.315594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41279.4 LOAD: AVG 0.297204 MAX 0.315594 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41279.4 LOAD: AVG 0.297204 MAX 0.313486 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41279.4 LDB: =============== DONE WITH MIGRATION ================ 41279.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45812000 266.984 -138.955 -432.422 -138.955 17.1172 -26.9379 -432.422 -26.9379 -880.118 GPRESSURE: 45812000 339.652 -38.8344 -308.648 -61.1184 140.489 -89.1065 -240.859 -114.755 -963.092 PRESSAVG: 45812000 87.2532 20.0392 15.8994 20.0392 -71.2433 -46.0148 15.8994 -46.0148 -11.4139 GPRESSAVG: 45812000 85.5504 19.2013 18.5916 18.8513 -71.1479 -46.1634 15.3465 -45.21 -12.4226 TIMING: 45812000 CPU: 41281, 0.00839815/step Wall: 41281, 0.00839815/step, 9.76985 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45812000 1903.9799 10304.7036 6812.6698 91.0507 -67783.8404 -640.7267 0.0000 0.0000 21898.4262 -27413.7368 309.4577 -49312.1630 -27239.9303 308.9649 -198.6722 -160.9838 310671.5225 1.5320 0.6600 PRESSURE: 45812500 -214.7 -253.462 -9.45327 -253.462 -401.899 -250.259 -9.45327 -250.259 49.3831 GPRESSURE: 45812500 -217.417 -194.486 295.294 -97.633 -336.699 -168.615 113.086 -267.003 17.6085 PRESSAVG: 45812500 -55.9382 39.0043 46.0347 39.0043 39.0474 -32.3693 46.0347 -32.3693 -13.8975 GPRESSAVG: 45812500 -57.0868 38.6928 44.3202 39.4819 37.7856 -30.4479 44.7794 -32.8172 -13.7653 TIMING: 45812500 CPU: 41285.2, 0.00842015/step Wall: 41285.2, 0.00842015/step, 9.79427 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45812500 1869.9616 10262.1984 6851.4402 88.4656 -67743.4138 -476.8088 0.0000 0.0000 21749.2076 -27398.9493 307.3490 -49148.1569 -27231.9274 309.2255 -189.0717 -178.8361 311006.3435 -10.2628 -11.0221 PRESSURE: 45813000 -182.543 139.048 -114.706 139.048 60.5013 -407.946 -114.706 -407.946 19.0871 GPRESSURE: 45813000 -131.663 190.518 -18.7583 297.704 28.4773 -381.695 -185.425 -378.132 -43.5245 PRESSAVG: 45813000 -17.7641 32.4725 58.1091 32.4725 6.91097 -21.3463 58.1091 -21.3463 3.18984 GPRESSAVG: 45813000 -17.7764 34.0411 59.2764 34.0639 5.77388 -22.9715 57.7374 -23.6842 4.43245 TIMING: 45813000 CPU: 41289.4, 0.0083592/step Wall: 41289.4, 0.0083592/step, 9.72222 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45813000 1853.6015 10274.5379 6883.2060 90.6962 -68026.1553 -477.6644 0.0000 0.0000 22001.8591 -27399.9189 310.9194 -49401.7780 -27229.0725 309.6788 -34.3182 -48.9034 311332.5229 -2.5544 -2.5234 LDB: ============= START OF LOAD BALANCING ============== 41292.4 LDB: ============== END OF LOAD BALANCING =============== 41292.4 LDB: =============== DONE WITH MIGRATION ================ 41292.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41292.8 LDB: Largest compute 2936 load 0.040153 is 13.5% of average load 0.296998 LDB: Average compute 0.010220 is 3.4% of average load 0.296998 LDB: TIME 41292.8 LOAD: AVG 0.296998 MAX 0.318386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41292.8 LOAD: AVG 0.296998 MAX 0.318386 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41292.8 LOAD: AVG 0.296998 MAX 0.313197 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41292.8 LDB: =============== DONE WITH MIGRATION ================ 41292.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45813500 -174.964 95.1236 78.6978 95.1236 152.671 221.529 78.6978 221.529 -192.669 GPRESSURE: 45813500 -107.111 109.922 81.4208 -8.60295 120.297 236.37 -41.0523 42.4754 -215.794 PRESSAVG: 45813500 33.945 28.1272 43.1512 28.1272 16.568 -32.5692 43.1512 -32.5692 -15.907 GPRESSAVG: 45813500 33.9384 28.4092 41.4948 30.7795 16.6424 -29.764 41.5225 -32.6707 -17.2704 TIMING: 45813500 CPU: 41293.6, 0.00840764/step Wall: 41293.6, 0.00840764/step, 9.77738 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45813500 1831.2848 10348.7720 6895.0661 73.4786 -67631.8617 -762.2790 0.0000 0.0000 22079.6584 -27165.8807 312.0188 -49245.5391 -26995.3078 310.5237 -71.6539 -67.5357 310251.8966 11.5353 11.1035 PRESSURE: 45814000 -610.323 27.7929 -336.015 27.7929 183.599 -243.335 -336.015 -243.335 -97.9466 GPRESSURE: 45814000 -490.365 140.451 -177.242 -80.4998 146.217 -96.6603 -396.599 -281.791 -138.929 PRESSAVG: 45814000 -27.9401 33.5824 53.7382 33.5824 -19.0784 -79.3116 53.7382 -79.3116 -17.1756 GPRESSAVG: 45814000 -26.9409 33.4607 53.4886 31.1686 -18.0453 -78.7492 56.3875 -76.476 -17.3694 TIMING: 45814000 CPU: 41297.8, 0.00839332/step Wall: 41297.8, 0.00839332/step, 9.75956 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45814000 1885.7205 10302.4251 6881.6048 81.7898 -67627.3736 -680.1423 0.0000 0.0000 21911.0840 -27244.8918 309.6366 -49155.9758 -27067.6444 310.2558 -174.8905 -161.0259 311230.3422 -21.3980 -20.7852 PRESSURE: 45814500 256.423 69.7438 384.604 69.7438 -171.739 -260.007 384.604 -260.007 -339.324 GPRESSURE: 45814500 241.119 315.398 407.483 92.3578 -6.96679 -187.741 471.389 -166.717 -390.176 PRESSAVG: 45814500 51.1026 36.8651 1.80783 36.8651 -26.0102 -50.8071 1.80783 -50.8071 6.48684 GPRESSAVG: 45814500 50.5036 37.3731 3.26222 35.192 -25.7651 -53.6803 4.40513 -49.0667 6.52791 TIMING: 45814500 CPU: 41302, 0.00841558/step Wall: 41302, 0.00841558/step, 9.78428 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45814500 1818.2516 10512.9871 6867.8827 82.8665 -67792.8582 -732.8156 0.0000 0.0000 22056.1666 -27187.5193 311.6868 -49243.6859 -27020.6380 311.3310 -84.8799 -52.0077 310893.2099 10.5264 10.4221 LDB: ============= START OF LOAD BALANCING ============== 41305.9 LDB: ============== END OF LOAD BALANCING =============== 41305.9 LDB: =============== DONE WITH MIGRATION ================ 41305.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41306.2 LDB: Largest compute 2936 load 0.041278 is 13.9% of average load 0.296509 LDB: Average compute 0.010198 is 3.4% of average load 0.296509 LDB: TIME 41306.2 LOAD: AVG 0.296509 MAX 0.317018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41306.2 LOAD: AVG 0.296509 MAX 0.317018 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41306.2 LOAD: AVG 0.296509 MAX 0.312548 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41306.2 LDB: =============== DONE WITH MIGRATION ================ 41306.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45815000 WRITING COORDINATES TO RESTART FILE AT STEP 45815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45815000 78.2121 -163.167 441.737 -163.167 -59.7434 23.6551 441.737 23.6551 8.24315 GPRESSURE: 45815000 114.579 -291.275 557.447 -156.674 52.9584 104.711 192.543 -39.1531 -104.871 PRESSAVG: 45815000 -41.7029 -15.9994 -3.69883 -15.9994 45.7693 56.1133 -3.69883 56.1133 -9.37999 GPRESSAVG: 45815000 -42.0203 -17.9666 -4.48543 -15.2867 45.6883 56.7511 -6.85886 56.385 -10.526 TIMING: 45815000 CPU: 41306.2, 0.00848025/step Wall: 41306.2, 0.00848025/step, 9.85829 hours remaining, 3851.671875 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: 45815000 1898.5315 10244.7866 6854.6897 70.3433 -67726.7569 -660.6587 0.0000 0.0000 22164.7365 -27154.3281 313.2211 -49319.0646 -26970.0502 310.9600 8.9040 20.8888 311138.5706 -1.7712 -2.2860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45815000 PRESSURE: 45815500 477.649 -354.598 341.028 -354.598 -5.59419 263.022 341.028 263.022 133.939 GPRESSURE: 45815500 341.678 -108.409 180.779 -350.757 112.998 324.034 162.014 123.053 216.383 PRESSAVG: 45815500 64.6946 -12.1814 38.6977 -12.1814 -20.3029 15.2114 38.6977 15.2114 41.7467 GPRESSAVG: 45815500 64.2004 -11.1068 37.6596 -13.6012 -19.8063 14.3069 37.8423 17.1263 40.8603 TIMING: 45815500 CPU: 41310.5, 0.00848196/step Wall: 41310.5, 0.00848196/step, 9.8591 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45815500 1890.4564 10337.9943 6772.1469 81.7321 -67785.3264 -737.9536 0.0000 0.0000 22106.2709 -27334.6793 312.3949 -49440.9502 -27152.5615 310.9024 201.9980 223.6865 310389.4783 28.7128 28.4181 PRESSURE: 45816000 -249.528 516.169 92.1618 516.169 -130.864 316.124 92.1618 316.124 -198.476 GPRESSURE: 45816000 -198.55 430.192 78.9719 570.193 -89.3827 193.531 99.0308 169.977 -215.303 PRESSAVG: 45816000 -14.4449 20.0289 9.71795 20.0289 8.2147 30.9981 9.71795 30.9981 -12.7631 GPRESSAVG: 45816000 -15.9412 17.8974 10.0393 21.5205 8.30166 33.152 9.06389 30.6442 -11.1487 TIMING: 45816000 CPU: 41314.7, 0.00843057/step Wall: 41314.7, 0.00843057/step, 9.79819 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45816000 1839.5225 10427.1086 6887.3843 90.7380 -67580.1130 -689.1402 0.0000 0.0000 21898.5061 -27125.9938 309.4588 -49024.4999 -26961.1995 311.0542 -192.9560 -167.7450 312828.1325 -6.3311 -6.2627 LDB: ============= START OF LOAD BALANCING ============== 41319.4 LDB: ============== END OF LOAD BALANCING =============== 41319.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41319.4 LDB: ============= START OF LOAD BALANCING ============== 41319.8 LDB: Largest compute 144 load 0.037900 is 12.7% of average load 0.297363 LDB: Average compute 0.010207 is 3.4% of average load 0.297363 LDB: TIME 41319.8 LOAD: AVG 0.297363 MAX 0.331117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41319.8 LOAD: AVG 0.297363 MAX 0.331117 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41319.8 LOAD: AVG 0.297363 MAX 0.313428 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41319.8 LDB: =============== DONE WITH MIGRATION ================ 41319.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45816500 -77.1061 494.414 -216.861 494.414 -299.515 -106.66 -216.861 -106.66 265.182 GPRESSURE: 45816500 -165.302 509.682 4.7154 515.186 -156.451 -277.771 -372.13 -151.43 269.895 PRESSAVG: 45816500 8.19492 18.2537 32.0184 18.2537 -9.79231 -44.8757 32.0184 -44.8757 0.1551 GPRESSAVG: 45816500 9.25874 18.6013 32.2969 18.9189 -10.0454 -45.1044 31.1207 -44.8819 -0.611256 TIMING: 45816500 CPU: 41318.9, 0.00844187/step Wall: 41318.9, 0.00844187/step, 9.81016 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45816500 1793.9688 10370.8123 6845.7474 75.0320 -67691.1176 -695.0142 0.0000 0.0000 22052.1379 -27248.4334 311.6299 -49300.5713 -27062.9394 310.9108 -37.1463 -17.2858 311508.3220 -0.4808 -0.4660 PRESSURE: 45817000 10.1372 261.62 -380.859 261.62 357.184 -272.193 -380.859 -272.193 224.441 GPRESSURE: 45817000 10.5891 151.971 -282.123 66.2248 340.579 -284.078 -366.042 -357.002 339.126 PRESSAVG: 45817000 -36.747 33.6555 -17.7227 33.6555 32.0876 -4.57522 -17.7227 -4.57522 2.21751 GPRESSAVG: 45817000 -36.1683 34.8417 -18.6361 31.6359 31.9748 -5.92006 -19.4072 -7.23271 1.74275 TIMING: 45817000 CPU: 41323.1, 0.00835816/step Wall: 41323.1, 0.00835816/step, 9.71172 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45817000 1866.5246 10290.4831 6828.4383 80.5449 -67985.3112 -596.4258 0.0000 0.0000 22028.6232 -27487.1229 311.2976 -49515.7462 -27315.3215 309.9363 197.2541 230.0980 309751.2642 -0.8139 -0.8169 PRESSURE: 45817500 579.551 -208.236 63.7499 -208.236 639.01 -222.976 63.7499 -222.976 320.804 GPRESSURE: 45817500 668.559 -172.713 225.097 -123.446 562.122 -386.885 252.465 -101.251 287.832 PRESSAVG: 45817500 7.44216 12.4797 -45.8958 12.4797 7.93278 -75.2157 -45.8958 -75.2157 2.35474 GPRESSAVG: 45817500 9.33137 12.3167 -45.9751 13.6478 6.81999 -75.3298 -45.5303 -71.843 0.516841 TIMING: 45817500 CPU: 41327.3, 0.00841863/step Wall: 41327.3, 0.00841864/step, 9.78082 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45817500 1868.5504 10449.6439 6864.9020 91.7909 -67732.3412 -808.5152 0.0000 0.0000 21971.1778 -27294.7914 310.4858 -49265.9692 -27121.7543 309.7126 513.1215 506.1709 309303.5309 5.9099 5.5561 LDB: ============= START OF LOAD BALANCING ============== 41332.9 LDB: ============== END OF LOAD BALANCING =============== 41332.9 LDB: =============== DONE WITH MIGRATION ================ 41332.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41333.2 LDB: Largest compute 127 load 0.039949 is 13.4% of average load 0.297311 LDB: Average compute 0.010248 is 3.4% of average load 0.297311 LDB: TIME 41333.2 LOAD: AVG 0.297311 MAX 0.318628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41333.2 LOAD: AVG 0.297311 MAX 0.318628 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41333.2 LOAD: AVG 0.297311 MAX 0.313094 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41333.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41333.2 PRESSURE: 45818000 -228.274 -127.399 -265.189 -127.399 172.972 245.278 -265.189 245.278 150.255 GPRESSURE: 45818000 -226.455 -174.349 -250.695 65.7768 332.214 287.243 -307.329 393.936 44.7552 PRESSAVG: 45818000 -36.968 9.92731 15.9744 9.92731 28.8007 -1.78821 15.9744 -1.78821 6.54864 GPRESSAVG: 45818000 -37.935 9.42268 16.7612 11.2837 29.2871 -1.66823 17.8014 -1.09492 6.2428 TIMING: 45818000 CPU: 41331.5, 0.00845119/step Wall: 41331.5, 0.00845119/step, 9.81746 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45818000 1848.2626 10418.0424 6882.9510 87.2905 -67670.2085 -707.5908 0.0000 0.0000 21815.3815 -27325.8713 308.2842 -49141.2528 -27158.4618 310.1457 31.6508 50.1715 310736.6806 -0.5396 -0.8017 PRESSURE: 45818500 -582.972 217.003 -70.1737 217.003 -238.999 41.1431 -70.1737 41.1431 -282.381 GPRESSURE: 45818500 -437.817 352.473 -159.563 78.8922 -343.806 89.2737 -33.8379 68.8227 -276.321 PRESSAVG: 45818500 5.25305 -29.7596 -16.8342 -29.7596 31.3864 -37.9857 -16.8342 -37.9857 -7.25753 GPRESSAVG: 45818500 4.52311 -28.8193 -15.8296 -28.7384 30.6157 -37.1402 -16.6787 -40.3256 -5.99903 TIMING: 45818500 CPU: 41335.7, 0.00845087/step Wall: 41335.7, 0.00845086/step, 9.81591 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45818500 1919.5808 10518.4856 6856.7585 74.1129 -67426.3264 -734.3526 0.0000 0.0000 21756.6903 -27035.0510 307.4548 -48791.7414 -26869.4040 311.3391 -368.1173 -352.6478 310542.0712 9.7940 9.7133 PRESSURE: 45819000 -146.965 -123.23 -70.1589 -123.23 -420.977 69.8817 -70.1589 69.8817 53.2189 GPRESSURE: 45819000 -162.96 -255.41 -32.5396 186.07 -368.512 25.7975 87.0849 -156.315 91.1435 PRESSAVG: 45819000 -28.2727 10.046 76.2706 10.046 39.8283 33.4983 76.2706 33.4983 27.0635 GPRESSAVG: 45819000 -29.628 11.154 74.9855 10.0729 39.3926 31.6868 76.6477 33.1286 28.3587 TIMING: 45819000 CPU: 41339.9, 0.00837023/step Wall: 41339.9, 0.00837023/step, 9.72109 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45819000 1845.1611 10387.9465 6909.4577 77.4547 -67852.4297 -482.1824 0.0000 0.0000 21978.7313 -27135.8608 310.5926 -49114.5921 -26967.4697 310.2387 -171.5741 -146.7763 311640.9304 12.8730 12.7078 PRESSURE: 45819500 -193.882 210.06 66.128 210.06 -219.765 -119.877 66.128 -119.877 645.093 GPRESSURE: 45819500 -261.409 313.816 146.342 114.198 -68.3381 -108.083 223.345 -252.455 659.126 PRESSAVG: 45819500 -47.0579 52.3838 -58.6902 52.3838 25.1771 27.5099 -58.6902 27.5099 2.85054 GPRESSAVG: 45819500 -46.7622 53.9071 -60.4172 52.6261 26.1277 28.3624 -60.0531 26.1241 2.29848 TIMING: 45819500 CPU: 41344.1, 0.0083989/step Wall: 41344.1, 0.0083989/step, 9.75322 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45819500 1919.2442 10445.9093 6839.3716 84.1628 -67736.9385 -541.5788 0.0000 0.0000 22102.9170 -26886.9123 312.3475 -48989.8294 -26721.7147 310.7104 77.1486 109.7928 311834.4023 -6.3434 -6.1120 LDB: ============= START OF LOAD BALANCING ============== 41346.3 LDB: ============== END OF LOAD BALANCING =============== 41346.3 LDB: =============== DONE WITH MIGRATION ================ 41346.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41346.7 LDB: Largest compute 3244 load 0.037402 is 12.6% of average load 0.295852 LDB: Average compute 0.010182 is 3.4% of average load 0.295852 LDB: TIME 41346.7 LOAD: AVG 0.295852 MAX 0.31892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41346.7 LOAD: AVG 0.295852 MAX 0.31892 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41346.7 LOAD: AVG 0.295852 MAX 0.311807 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41346.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41346.7 WRITING COORDINATES TO DCD FILE AT STEP 45820000 WRITING COORDINATES TO RESTART FILE AT STEP 45820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45820000 26.9051 297.659 -144.957 297.659 78.7161 305.428 -144.957 305.428 -250.51 GPRESSURE: 45820000 77.0691 214.349 -28.2402 164.448 -53.742 222.908 16.8564 169.622 -136.735 PRESSAVG: 45820000 5.74335 52.9694 -46.6049 52.9694 34.0991 -0.562554 -46.6049 -0.562554 4.69815 GPRESSAVG: 45820000 6.34496 54.7178 -46.5313 51.8312 31.7267 0.170649 -45.6788 -1.19509 5.77889 TIMING: 45820000 CPU: 41348.4, 0.00847783/step Wall: 41348.4, 0.00847783/step, 9.8437 hours remaining, 3851.671875 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: 45820000 1868.7263 10434.1783 6872.1746 88.3766 -67620.7121 -635.1584 0.0000 0.0000 22120.6350 -26871.7796 312.5979 -48992.4146 -26704.1098 312.2522 -48.2961 -37.8027 310928.7403 14.8469 14.6168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45820000 PRESSURE: 45820500 -237.929 -7.27416 457.236 -7.27416 175.808 77.86 457.236 77.86 785.88 GPRESSURE: 45820500 -210.287 97.8082 538.953 -24.645 271.467 94.963 468.723 244.303 679.406 PRESSAVG: 45820500 -8.65518 71.174 -21.7811 71.174 6.81881 -16.2237 -21.7811 -16.2237 21.003 GPRESSAVG: 45820500 -9.32574 72.5025 -21.5209 67.2726 6.3162 -19.6228 -22.6517 -16.3164 19.8177 TIMING: 45820500 CPU: 41352.6, 0.00845356/step Wall: 41352.6, 0.00845356/step, 9.81435 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45820500 1799.3750 10535.7099 6838.7680 94.3653 -67619.3139 -460.7939 0.0000 0.0000 21880.5354 -26931.3541 309.2049 -48811.8895 -26760.5163 311.7090 241.2529 246.8619 311247.7863 6.3889 5.6027 PRESSURE: 45821000 520.269 174.575 -280.882 174.575 -98.1471 -166.314 -280.882 -166.314 435.813 GPRESSURE: 45821000 453.819 262.788 -189.446 151.673 92.1264 -104.155 -207.178 61.8169 387.179 PRESSAVG: 45821000 -47.6323 14.1886 8.13193 14.1886 52.0113 -19.9401 8.13193 -19.9401 -0.407189 GPRESSAVG: 45821000 -47.4937 12.5507 8.81388 15.2876 51.5725 -20.7366 7.31297 -20.9918 0.08327 TIMING: 45821000 CPU: 41356.8, 0.00843249/step Wall: 41356.8, 0.00843248/step, 9.78871 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45821000 1861.7881 10469.9356 6883.3018 86.6379 -68036.9082 -475.1140 0.0000 0.0000 22127.2865 -27083.0723 312.6919 -49210.3587 -26899.3140 312.4867 285.9784 311.0417 310306.7230 1.3239 1.3873 LDB: ============= START OF LOAD BALANCING ============== 41359.9 LDB: ============== END OF LOAD BALANCING =============== 41359.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41359.9 LDB: ============= START OF LOAD BALANCING ============== 41360.2 LDB: Largest compute 2951 load 0.039434 is 13.2% of average load 0.297706 LDB: Average compute 0.010235 is 3.4% of average load 0.297706 LDB: TIME 41360.2 LOAD: AVG 0.297706 MAX 0.321793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41360.2 LOAD: AVG 0.297706 MAX 0.321793 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41360.2 LOAD: AVG 0.297706 MAX 0.313836 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41360.2 LDB: =============== DONE WITH MIGRATION ================ 41360.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45821500 168.78 195.462 -18.0497 195.462 -76.9051 2.13855 -18.0497 2.13855 -104.584 GPRESSURE: 45821500 144.905 163.391 -116.538 33.5575 2.24436 4.50852 29.4584 93.0522 -135.014 PRESSAVG: 45821500 27.1552 19.0114 5.85289 19.0114 17.5484 43.255 5.85289 43.255 26.5588 GPRESSAVG: 45821500 27.301 18.8896 4.88031 19.2094 20.148 43.8587 6.73342 45.4262 27.5015 TIMING: 45821500 CPU: 41361, 0.00845737/step Wall: 41361, 0.00845737/step, 9.81642 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45821500 1883.8883 10480.0708 6860.4595 92.0430 -67906.2410 -621.4734 0.0000 0.0000 22034.8100 -27176.4428 311.3850 -49211.2529 -27007.3049 310.5380 -4.2362 4.0452 310275.4897 23.7542 24.9835 PRESSURE: 45822000 -833.567 211.605 -234.681 211.605 -441.973 -535.459 -234.681 -535.459 -727.263 GPRESSURE: 45822000 -734.189 170.17 -101.621 179.355 -270.265 -421.741 -314.556 -232.927 -815.928 PRESSAVG: 45822000 -11.1382 6.81989 23.6031 6.81989 -7.37059 -36.8749 23.6031 -36.8749 13.9262 GPRESSAVG: 45822000 -10.3506 6.80959 24.3963 7.76421 -8.42862 -37.1339 23.4496 -35.4446 13.9099 TIMING: 45822000 CPU: 41365.2, 0.00842963/step Wall: 41365.2, 0.00842963/step, 9.78305 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45822000 1938.7808 10343.6636 6873.1820 81.1797 -67620.6386 -946.5465 0.0000 0.0000 22112.1804 -27218.1985 312.4784 -49330.3789 -27040.7237 310.4197 -667.6011 -606.7939 311102.1909 -1.5275 -1.6231 PRESSURE: 45822500 168.752 179.639 -303.335 179.639 -829.242 -30.677 -303.335 -30.677 60.1875 GPRESSURE: 45822500 -55.4358 54.924 -156.027 189.471 -542.985 -163.446 -159.635 -85.1018 64.1018 PRESSAVG: 45822500 17.2653 -45.0937 9.56256 -45.0937 -25.3987 -47.4879 9.56256 -47.4879 1.90314 GPRESSAVG: 45822500 15.6303 -46.1195 9.59405 -47.6416 -25.1566 -47.9926 9.10313 -48.4002 0.797575 TIMING: 45822500 CPU: 41369.5, 0.00844679/step Wall: 41369.5, 0.00844679/step, 9.80179 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45822500 1870.8207 10444.3135 6802.9714 81.4820 -67492.8819 -838.4762 0.0000 0.0000 21832.7019 -27299.0687 308.5289 -49131.7706 -27126.5552 310.1260 -200.1009 -178.1064 311609.7952 -2.0767 -2.9096 LDB: ============= START OF LOAD BALANCING ============== 41373.4 LDB: ============== END OF LOAD BALANCING =============== 41373.4 LDB: =============== DONE WITH MIGRATION ================ 41373.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41373.7 LDB: Largest compute 90 load 0.038949 is 13.1% of average load 0.296677 LDB: Average compute 0.010217 is 3.4% of average load 0.296677 LDB: TIME 41373.7 LOAD: AVG 0.296677 MAX 0.319874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41373.7 LOAD: AVG 0.296677 MAX 0.319874 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41373.7 LOAD: AVG 0.296677 MAX 0.312811 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41373.7 LDB: =============== DONE WITH MIGRATION ================ 41373.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45823000 188.707 66.3674 -103.278 66.3674 116.959 -144.417 -103.278 -144.417 -56.0284 GPRESSURE: 45823000 242.308 225.055 -216.476 101.756 45.5045 -40.4285 -202.402 -283.749 23.2139 PRESSAVG: 45823000 -52.3932 21.7962 14.2369 21.7962 30.8337 -74.2339 14.2369 -74.2339 15.9294 GPRESSAVG: 45823000 -52.0266 23.0619 14.9405 21.9165 29.7476 -73.8981 11.4751 -75.995 17.3704 TIMING: 45823000 CPU: 41373.7, 0.00838406/step Wall: 41373.7, 0.00838406/step, 9.72784 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45823000 1843.3582 10359.0005 6858.9182 94.0062 -67816.3329 -746.2782 0.0000 0.0000 21926.4843 -27480.8437 309.8542 -49407.3279 -27306.1720 310.1473 83.2125 103.6754 310068.6503 -1.8767 -1.6362 PRESSURE: 45823500 -172.468 -256.085 -71.6903 -256.085 713.293 184.634 -71.6903 184.634 31.8857 GPRESSURE: 45823500 -195.07 -40.0313 -176.827 -290.397 728.112 161.107 -145.151 32.6187 109.497 PRESSAVG: 45823500 35.3852 9.93004 17.5918 9.93004 -2.4899 -96.9181 17.5918 -96.9181 -6.46752 GPRESSAVG: 45823500 34.7916 9.14189 17.3785 8.8603 -1.82293 -98.5335 16.636 -99.1239 -5.38608 TIMING: 45823500 CPU: 41377.9, 0.00844623/step Wall: 41377.9, 0.00844623/step, 9.7988 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45823500 1803.5309 10338.0671 6867.1566 86.1378 -68172.0633 -458.6882 0.0000 0.0000 21978.5594 -27557.2997 310.5901 -49535.8591 -27386.8234 308.4386 190.9033 214.1797 309158.4155 8.8093 9.1942 PRESSURE: 45824000 435.733 195.427 33.3899 195.427 -48.8636 163.448 33.3899 163.448 -363.834 GPRESSURE: 45824000 530.69 129.388 251.92 185.852 -92.4787 165.717 204.252 -140.811 -425.862 PRESSAVG: 45824000 -16.8124 -14.0587 20.8033 -14.0587 -37.9654 -34.5099 20.8033 -34.5099 53.0825 GPRESSAVG: 45824000 -16.22 -12.8207 21.9793 -12.462 -36.5826 -35.6512 21.144 -33.6103 50.6062 TIMING: 45824000 CPU: 41382.1, 0.00845912/step Wall: 41382.1, 0.00845912/step, 9.81258 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45824000 1844.3960 10196.0380 6913.9615 90.0839 -67915.9218 -696.1842 0.0000 0.0000 21868.0672 -27699.5595 309.0287 -49567.6266 -27525.4002 308.8803 7.6783 4.1163 308267.3494 -0.5651 -0.7321 LDB: ============= START OF LOAD BALANCING ============== 41386.9 LDB: ============== END OF LOAD BALANCING =============== 41386.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41386.9 LDB: ============= START OF LOAD BALANCING ============== 41387.2 LDB: Largest compute 2936 load 0.039394 is 13.3% of average load 0.296700 LDB: Average compute 0.010227 is 3.4% of average load 0.296700 LDB: TIME 41387.2 LOAD: AVG 0.2967 MAX 0.321676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41387.2 LOAD: AVG 0.2967 MAX 0.321676 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41387.2 LOAD: AVG 0.2967 MAX 0.312817 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41387.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41387.2 PRESSURE: 45824500 -736.082 -61.9914 -21.38 -61.9914 -559.507 199.344 -21.38 199.344 -427.264 GPRESSURE: 45824500 -744.143 -22.1239 44.3895 -230.345 -575.4 60.5497 -20.5277 265.887 -365.242 PRESSAVG: 45824500 38.3763 15.7035 31.4568 15.7035 -29.5211 -52.7221 31.4568 -52.7221 28.0967 GPRESSAVG: 45824500 37.7443 16.7113 30.5655 13.4159 -29.2388 -52.6649 32.7809 -52.6517 28.8302 TIMING: 45824500 CPU: 41386.3, 0.00844071/step Wall: 41386.3, 0.00844071/step, 9.79005 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45824500 1877.5442 10396.4702 6833.5533 83.0569 -67467.0591 -929.3710 0.0000 0.0000 21877.4622 -27328.3434 309.1615 -49205.8055 -27157.5462 309.1585 -574.2845 -561.5947 310695.3060 12.3173 12.4452 WRITING COORDINATES TO DCD FILE AT STEP 45825000 WRITING COORDINATES TO RESTART FILE AT STEP 45825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45825000 -669.556 -6.66565 168.495 -6.66565 -1.20616 -256.045 168.495 -256.045 -572.522 GPRESSURE: 45825000 -590.628 56.3665 279.159 32.5546 3.40538 -324.202 -283.489 -34.753 -570.636 PRESSAVG: 45825000 13.0257 -31.993 14.2238 -31.993 -49.5372 9.83608 14.2238 9.83608 4.32752 GPRESSAVG: 45825000 12.7409 -31.0363 14.9313 -28.5758 -47.7213 9.66026 13.6653 9.75088 5.45305 TIMING: 45825000 CPU: 41390.5, 0.00840718/step Wall: 41390.5, 0.00840718/step, 9.74999 hours remaining, 3851.671875 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: 45825000 1860.6949 10242.6946 6890.5693 82.0392 -67713.6261 -767.1934 0.0000 0.0000 21783.8889 -27620.9327 307.8391 -49404.8215 -27446.2400 309.9034 -414.4278 -385.9530 310983.4418 -10.7280 -9.8424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45825000 PRESSURE: 45825500 -233.231 58.5265 -219.929 58.5265 -228.716 -44.0804 -219.929 -44.0804 -258.245 GPRESSURE: 45825500 -334.873 15.4744 -213.669 86.6188 -175.981 -149.99 -69.1796 29.3014 -170.865 PRESSAVG: 45825500 11.3859 6.4431 -28.0201 6.4431 -19.1812 -93.6712 -28.0201 -93.6712 -16.6475 GPRESSAVG: 45825500 10.4658 7.76511 -27.2748 5.41971 -21.0603 -91.5174 -25.9318 -91.9647 -16.4305 TIMING: 45825500 CPU: 41394.7, 0.00842778/step Wall: 41394.7, 0.00842779/step, 9.77272 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45825500 1852.7346 10220.7727 6842.5223 72.1219 -67549.4708 -798.8134 0.0000 0.0000 21800.1809 -27559.9518 308.0694 -49360.1327 -27389.5735 308.1047 -240.0640 -227.2397 310613.2692 -8.1476 -9.0083 LDB: ============= START OF LOAD BALANCING ============== 41400.3 LDB: ============== END OF LOAD BALANCING =============== 41400.3 LDB: =============== DONE WITH MIGRATION ================ 41400.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41400.7 LDB: Largest compute 2936 load 0.037857 is 12.8% of average load 0.296850 LDB: Average compute 0.010220 is 3.4% of average load 0.296850 LDB: TIME 41400.7 LOAD: AVG 0.29685 MAX 0.321621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41400.7 LOAD: AVG 0.29685 MAX 0.321621 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41400.7 LOAD: AVG 0.29685 MAX 0.312833 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41400.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41400.7 PRESSURE: 45826000 -479.001 -193.627 -166.781 -193.627 -193.061 -10.2012 -166.781 -10.2012 -41.9084 GPRESSURE: 45826000 -426.186 -192.373 -138.758 -173.879 -191.479 2.15505 -59.0132 -91.6043 16.8232 PRESSAVG: 45826000 -33.4066 -53.738 -2.37279 -53.738 -37.0607 -38.4279 -2.37279 -38.4279 -4.70154 GPRESSAVG: 45826000 -34.9906 -55.911 -2.01349 -51.7573 -36.5113 -39.3245 -1.08825 -37.7922 -4.04564 TIMING: 45826000 CPU: 41399, 0.00844418/step Wall: 41399, 0.00844418/step, 9.79055 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45826000 1790.7396 10462.7045 6799.8636 76.6738 -67678.0518 -633.1035 0.0000 0.0000 21939.5509 -27241.6229 310.0389 -49181.1738 -27075.8284 309.1302 -237.9902 -200.2804 311179.8295 -25.0563 -25.1825 PRESSURE: 45826500 299.334 174.688 166.685 174.688 -84.892 -372.382 166.685 -372.382 -189.554 GPRESSURE: 45826500 233.598 191.381 367.066 111.367 104.111 -143.636 -97.1871 -476.495 -246.403 PRESSAVG: 45826500 -79.6265 -41.1229 -56.6049 -41.1229 16.8508 -59.1318 -56.6049 -59.1318 28.462 GPRESSAVG: 45826500 -79.6775 -40.4717 -56.447 -39.9923 17.4678 -60.6729 -58.148 -60.0373 26.779 TIMING: 45826500 CPU: 41403.1, 0.00835261/step Wall: 41403.1, 0.00835261/step, 9.68323 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45826500 1858.4606 10417.3479 6839.1369 88.1089 -67727.4083 -715.8971 0.0000 0.0000 22180.2758 -27059.9752 313.4407 -49240.2511 -26887.0283 310.6058 8.2960 30.4350 310133.8920 -11.4379 -11.8102 PRESSURE: 45827000 92.2392 -43.0729 -208.471 -43.0729 492.485 -327.629 -208.471 -327.629 50.1801 GPRESSURE: 45827000 152.245 -96.2571 -126.366 -120.836 585.636 -339.004 -134.906 -271.961 27.6811 PRESSAVG: 45827000 24.3082 -21.9944 -43.8157 -21.9944 43.3766 -36.7071 -43.8157 -36.7071 16.8453 GPRESSAVG: 45827000 23.0654 -22.7109 -42.7141 -20.163 44.3527 -36.5687 -42.9647 -34.4527 18.6675 TIMING: 45827000 CPU: 41407.3, 0.00840026/step Wall: 41407.3, 0.00840026/step, 9.7373 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45827000 1838.7306 10378.1705 6897.2262 84.1767 -67727.4887 -756.4504 0.0000 0.0000 22047.8083 -27237.8267 311.5687 -49285.6350 -27054.3637 311.2739 211.6349 255.1876 309745.5851 28.1767 28.6952 PRESSURE: 45827500 75.8795 125.299 107.829 125.299 599.695 -278.637 107.829 -278.637 805.418 GPRESSURE: 45827500 179.723 208.384 6.33595 195.185 582.157 -228.795 16.5293 -196.988 758.455 PRESSAVG: 45827500 24.612 -5.27261 18.9749 -5.27261 -52.5971 -15.8517 18.9749 -15.8517 -35.7464 GPRESSAVG: 45827500 23.3021 -3.66987 18.6225 -5.67989 -53.5357 -16.0525 19.0835 -16.1924 -36.6757 TIMING: 45827500 CPU: 41411.5, 0.00838601/step Wall: 41411.5, 0.00838601/step, 9.71962 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45827500 1882.0466 10495.6832 6879.6335 86.7146 -67722.3008 -693.9358 0.0000 0.0000 21859.3401 -27212.8187 308.9054 -49072.1588 -27044.4573 310.7604 493.6640 506.7786 310641.1431 -21.2438 -22.3031 LDB: ============= START OF LOAD BALANCING ============== 41413.8 LDB: ============== END OF LOAD BALANCING =============== 41413.8 LDB: =============== DONE WITH MIGRATION ================ 41413.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41414.1 LDB: Largest compute 3190 load 0.039464 is 13.3% of average load 0.297581 LDB: Average compute 0.010249 is 3.4% of average load 0.297581 LDB: TIME 41414.1 LOAD: AVG 0.297581 MAX 0.325812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41414.1 LOAD: AVG 0.297581 MAX 0.325812 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41414.1 LOAD: AVG 0.297581 MAX 0.313678 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41414.1 LDB: =============== DONE WITH MIGRATION ================ 41414.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45828000 219.769 269.804 206.503 269.804 90.6613 -210.838 206.503 -210.838 448.378 GPRESSURE: 45828000 141.018 134.201 174.724 263.363 193.857 -119.847 162.212 -236.602 512.845 PRESSAVG: 45828000 25.1385 2.90365 0.65708 2.90365 -39.6355 -21.3117 0.65708 -21.3117 8.98399 GPRESSAVG: 45828000 26.7717 1.19288 1.26738 1.25961 -40.3867 -22.1043 0.803005 -23.1581 10.0473 TIMING: 45828000 CPU: 41415.7, 0.00839732/step Wall: 41415.7, 0.00839732/step, 9.73157 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45828000 1892.4162 10164.5670 6855.4147 79.4805 -67578.6279 -746.3121 0.0000 0.0000 21871.3257 -27461.7358 309.0747 -49333.0616 -27285.7528 309.9101 252.9362 282.5732 309685.7895 -1.8377 -1.1892 PRESSURE: 45828500 171.629 -214.207 -26.0074 -214.207 88.5747 -203.755 -26.0074 -203.755 207.869 GPRESSURE: 45828500 268.549 -138.576 -227.725 -113.059 -4.8971 -98.9596 -141.141 -186.59 255.311 PRESSAVG: 45828500 82.1734 -10.5189 36.4198 -10.5189 -83.6432 7.32774 36.4198 7.32774 -5.49766 GPRESSAVG: 45828500 83.3894 -9.9299 35.2418 -11.2661 -84.3945 6.61314 36.9483 6.17061 -8.11785 TIMING: 45828500 CPU: 41419.9, 0.00835303/step Wall: 41419.9, 0.00835303/step, 9.67907 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45828500 1848.4716 10312.9327 6812.2457 80.8986 -67764.2703 -702.2820 0.0000 0.0000 21711.9326 -27700.0711 306.8223 -49412.0037 -27536.4314 308.4026 156.0240 172.9875 309990.2051 -2.3225 -3.0410 PRESSURE: 45829000 -238.041 313.952 -82.6852 313.952 96.7508 -216.102 -82.6852 -216.102 596.521 GPRESSURE: 45829000 -296.186 296.269 -114.493 80.053 225.19 -170.281 -181.985 -163.891 477.46 PRESSAVG: 45829000 44.932 10.068 -23.4104 10.068 -7.64457 29.9784 -23.4104 29.9784 -36.7265 GPRESSAVG: 45829000 45.8035 11.8654 -24.5627 10.1258 -8.54767 30.3316 -20.0157 28.9448 -36.1522 TIMING: 45829000 CPU: 41424.1, 0.00835693/step Wall: 41424.1, 0.00835693/step, 9.68243 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45829000 1863.4551 10201.3514 6840.9249 79.8279 -67760.5352 -730.3794 0.0000 0.0000 21818.0787 -27687.2765 308.3223 -49505.3552 -27516.9432 308.3213 151.7434 135.4882 309805.9909 0.1870 0.3679 LDB: ============= START OF LOAD BALANCING ============== 41427.2 LDB: ============== END OF LOAD BALANCING =============== 41427.2 LDB: =============== DONE WITH MIGRATION ================ 41427.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41427.5 LDB: Largest compute 138 load 0.039993 is 13.5% of average load 0.296891 LDB: Average compute 0.010241 is 3.4% of average load 0.296891 LDB: TIME 41427.5 LOAD: AVG 0.296891 MAX 0.32467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41427.5 LOAD: AVG 0.296891 MAX 0.32467 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41427.5 LOAD: AVG 0.296891 MAX 0.313155 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41427.5 LDB: =============== DONE WITH MIGRATION ================ 41427.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45829500 49.3851 205.687 85.731 205.687 -118.695 301.171 85.731 301.171 420.259 GPRESSURE: 45829500 17.4607 211.42 131.172 204.094 -111.409 236.907 130.737 358.924 463.169 PRESSAVG: 45829500 38.9896 4.40949 32.3459 4.40949 -13.4768 3.68083 32.3459 3.68083 2.7217 GPRESSAVG: 45829500 39.0714 2.9487 33.4574 6.36163 -13.3621 4.65 32.9648 2.2136 1.08225 TIMING: 45829500 CPU: 41428.3, 0.008394/step Wall: 41428.3, 0.008394/step, 9.72421 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45829500 1853.9220 10265.6314 6853.3167 92.0193 -67958.6482 -662.5835 0.0000 0.0000 21962.8569 -27593.4854 310.3682 -49556.3423 -27417.8619 308.1658 116.9829 123.0737 309709.2539 9.4115 8.9305 WRITING COORDINATES TO DCD FILE AT STEP 45830000 WRITING COORDINATES TO RESTART FILE AT STEP 45830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45830000 620.175 131.404 -84.1234 131.404 -284.553 213.417 -84.1234 213.417 567.505 GPRESSURE: 45830000 616.153 149.49 1.60235 -63.4496 -336.853 62.7456 -208.644 198.25 609.675 PRESSAVG: 45830000 25.0654 -7.45831 57.0442 -7.45831 -30.6309 49.8896 57.0442 49.8896 13.7397 GPRESSAVG: 45830000 23.906 -6.53671 57.543 -6.72768 -31.1402 50.3448 57.2653 49.5034 14.6035 TIMING: 45830000 CPU: 41432.5, 0.00839455/step Wall: 41432.5, 0.00839455/step, 9.72368 hours remaining, 3851.671875 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: 45830000 1877.1578 10367.5353 6796.7585 74.7263 -67632.8160 -753.4146 0.0000 0.0000 21797.3809 -27472.6717 308.0298 -49270.0526 -27306.7237 308.9635 301.0424 296.3250 310819.6877 2.7247 2.4564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45830000 PRESSURE: 45830500 -61.5558 -163.67 -281.708 -163.67 331.006 -392.383 -281.708 -392.383 -279.298 GPRESSURE: 45830500 32.3413 -25.4883 -321.038 -326.484 432.263 -457.581 -261.502 -458.364 -310.463 PRESSAVG: 45830500 36.9495 3.45411 47.0212 3.45411 -32.8373 63.9223 47.0212 63.9223 -7.00291 GPRESSAVG: 45830500 38.9806 3.38484 45.6156 5.79021 -32.3011 62.6814 47.3823 63.4792 -7.21781 TIMING: 45830500 CPU: 41436.7, 0.00842326/step Wall: 41436.7, 0.00842326/step, 9.75577 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45830500 1880.3643 10236.9350 6903.5053 78.9898 -67780.2618 -443.1875 0.0000 0.0000 21951.0165 -27172.6384 310.2009 -49123.6549 -27000.7429 309.5449 -3.2827 51.3805 310926.8509 -0.9636 -0.1794 LDB: ============= START OF LOAD BALANCING ============== 41440.6 LDB: ============== END OF LOAD BALANCING =============== 41440.6 LDB: =============== DONE WITH MIGRATION ================ 41440.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41441 LDB: Largest compute 1114 load 0.041108 is 13.8% of average load 0.297074 LDB: Average compute 0.010204 is 3.4% of average load 0.297074 LDB: TIME 41441 LOAD: AVG 0.297074 MAX 0.320305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41441 LOAD: AVG 0.297074 MAX 0.320305 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41441 LOAD: AVG 0.297074 MAX 0.313277 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41441 LDB: =============== DONE WITH MIGRATION ================ 41441 Info: useSync: 1 useProxySync: 0 PRESSURE: 45831000 204.309 62.6456 23.7511 62.6456 217.746 -382.365 23.7511 -382.365 -125.9 GPRESSURE: 45831000 271.364 3.09833 9.66559 -25.2156 162.58 -374.91 -110.432 -334.237 26.8678 PRESSAVG: 45831000 -6.01192 -6.17095 2.83691 -6.17095 52.1017 -50.1079 2.83691 -50.1079 1.15818 GPRESSAVG: 45831000 -8.31419 -6.13548 3.95367 -5.02852 53.2946 -46.8019 4.37793 -51.5427 3.15012 TIMING: 45831000 CPU: 41440.9, 0.00841402/step Wall: 41440.9, 0.00841402/step, 9.7439 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45831000 1821.9904 10270.7616 6876.1978 82.9802 -67636.8923 -531.3835 0.0000 0.0000 22056.3533 -27059.9925 311.6895 -49116.3458 -26888.4369 311.2979 98.7183 153.6039 310545.6526 15.7493 16.0435 PRESSURE: 45831500 -59.2139 -22.2728 -282.132 -22.2728 -111.33 4.7842 -282.132 4.7842 539.906 GPRESSURE: 45831500 -28.0743 62.2755 -187.235 167.907 -161.461 165.068 -139.541 -86.4055 575.27 PRESSAVG: 45831500 52.2086 -49.1658 73.9244 -49.1658 -33.7251 -38.0012 73.9244 -38.0012 -14.798 GPRESSAVG: 45831500 51.536 -51.2968 75.9561 -48.9159 -33.6 -39.1583 72.3194 -37.4758 -16.511 TIMING: 45831500 CPU: 41445.1, 0.00840127/step Wall: 41445.1, 0.00840127/step, 9.72797 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45831500 1887.2548 10463.0968 6919.6135 75.7236 -67600.7637 -669.4311 0.0000 0.0000 21913.6235 -27010.8825 309.6725 -48924.5060 -26846.7641 311.3475 123.1208 128.5784 311111.4509 1.2285 0.4750 PRESSURE: 45832000 66.8198 -300.962 -347.985 -300.962 -394.48 -359.729 -347.985 -359.729 544.436 GPRESSURE: 45832000 118.985 -283.119 -326.75 -350.023 -266.236 -421.515 -224.843 -407.022 462.603 PRESSAVG: 45832000 25.2346 -0.704693 19.4792 -0.704693 -23.0238 -2.02743 19.4792 -2.02743 17.1963 GPRESSAVG: 45832000 27.5515 -0.511954 18.5265 -3.68723 -23.6587 -4.35022 20.8377 -1.08254 18.631 TIMING: 45832000 CPU: 41449.3, 0.00840253/step Wall: 41449.3, 0.00840252/step, 9.72826 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45832000 1844.9845 10373.2560 6863.3873 79.2999 -67688.0476 -542.7769 0.0000 0.0000 22065.2667 -27004.6302 311.8154 -49069.8969 -26831.7881 311.3974 72.2587 105.1174 311350.3530 6.4690 7.5079 LDB: ============= START OF LOAD BALANCING ============== 41454 LDB: ============== END OF LOAD BALANCING =============== 41454 LDB: =============== DONE WITH MIGRATION ================ 41454 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41454.4 LDB: Largest compute 138 load 0.039967 is 13.5% of average load 0.296379 LDB: Average compute 0.010184 is 3.4% of average load 0.296379 LDB: TIME 41454.4 LOAD: AVG 0.296379 MAX 0.316263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41454.4 LOAD: AVG 0.296379 MAX 0.316263 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41454.4 LOAD: AVG 0.296379 MAX 0.312618 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41454.4 LDB: =============== DONE WITH MIGRATION ================ 41454.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45832500 75.8174 333.67 -481.237 333.67 -607.607 499.131 -481.237 499.131 -215.949 GPRESSURE: 45832500 104.106 378.666 -244.713 385 -660.496 515.212 -434.849 210.269 -131.523 PRESSAVG: 45832500 20.6487 9.33796 -71.4239 9.33796 -79.6435 -11.2149 -71.4239 -11.2149 -40.2147 GPRESSAVG: 45832500 18.7432 8.71895 -69.5715 12.6558 -79.2249 -9.20485 -71.8468 -12.9762 -39.0834 TIMING: 45832500 CPU: 41453.5, 0.00836256/step Wall: 41453.5, 0.00836256/step, 9.68083 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45832500 1854.4382 10318.0678 6924.2267 78.2439 -67427.3942 -733.1709 0.0000 0.0000 21996.3542 -26989.2343 310.8416 -48985.5886 -26812.7737 311.1769 -249.2462 -229.3045 312055.0029 -33.0698 -33.1884 PRESSURE: 45833000 -120.869 -31.3332 -112.853 -31.3332 -723.772 245.52 -112.853 245.52 -461.547 GPRESSURE: 45833000 -254.464 -29.6406 -166.331 -88.381 -625.7 346.998 -182.225 186.052 -376.34 PRESSAVG: 45833000 71.0713 16.1878 36.0087 16.1878 -84.1698 2.78799 36.0087 2.78799 -19.8676 GPRESSAVG: 45833000 71.1051 15.4111 36.3331 15.6304 -82.8138 1.25415 33.3327 4.29866 -18.5851 TIMING: 45833000 CPU: 41457.7, 0.00837184/step Wall: 41457.7, 0.00837184/step, 9.69041 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45833000 1825.7641 10309.6684 6935.2862 87.1032 -67476.9808 -691.7954 0.0000 0.0000 21723.3002 -27287.6541 306.9829 -49010.9543 -27111.8099 310.5796 -435.3959 -418.8343 312829.5030 -10.9887 -10.0979 PRESSURE: 45833500 182.851 36.7019 -118.762 36.7019 215.526 135.608 -118.762 135.608 651.98 GPRESSURE: 45833500 245.305 23.6842 22.6173 89.3804 129.088 197.696 -148.554 -33.3561 762.073 PRESSAVG: 45833500 43.0672 0.761682 47.2888 0.761682 -59.7736 -16.5127 47.2888 -16.5127 -0.16228 GPRESSAVG: 45833500 41.3402 1.27677 46.653 1.63533 -58.8543 -17.279 49.9469 -17.7217 1.19605 TIMING: 45833500 CPU: 41461.9, 0.0084453/step Wall: 41461.9, 0.0084453/step, 9.77427 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45833500 1812.1699 10298.0228 6867.9041 89.4633 -67668.6535 -547.1388 0.0000 0.0000 21706.2151 -27442.0171 306.7415 -49148.2322 -27268.5512 309.5566 350.1189 378.8221 310880.3295 -5.6229 -5.4393 LDB: ============= START OF LOAD BALANCING ============== 41467.5 LDB: ============== END OF LOAD BALANCING =============== 41467.5 LDB: =============== DONE WITH MIGRATION ================ 41467.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41467.8 LDB: Largest compute 2951 load 0.038481 is 13.0% of average load 0.296844 LDB: Average compute 0.010178 is 3.4% of average load 0.296844 LDB: TIME 41467.8 LOAD: AVG 0.296844 MAX 0.319874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41467.8 LOAD: AVG 0.296844 MAX 0.319874 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41467.8 LOAD: AVG 0.296844 MAX 0.312672 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41467.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41467.8 PRESSURE: 45834000 -747.911 151.956 -108.892 151.956 95.2735 -303.104 -108.892 -303.104 636.459 GPRESSURE: 45834000 -548.847 -132.901 -146.529 301.995 32.8766 -252.086 -318.099 -408.562 568.499 PRESSAVG: 45834000 61.8177 -2.59038 0.211438 -2.59038 -50.9433 -24.8642 0.211438 -24.8642 -9.35647 GPRESSAVG: 45834000 61.7501 -2.65041 1.09933 -2.62223 -50.7503 -24.9572 -1.25668 -25.4474 -10.7763 TIMING: 45834000 CPU: 41466.1, 0.00838356/step Wall: 41466.1, 0.00838356/step, 9.70164 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45834000 1890.4665 10348.1214 6812.0512 75.4702 -67643.3415 -696.5691 0.0000 0.0000 22061.1177 -27152.6836 311.7568 -49213.8013 -26989.0966 309.3895 -5.3930 17.5093 312066.7209 0.5060 0.0745 PRESSURE: 45834500 312.81 -160.991 89.3859 -160.991 -281.691 90.717 89.3859 90.717 -348.29 GPRESSURE: 45834500 219.276 -152.177 10.4276 -230.758 -309.813 -74.1711 -66.7941 167.05 -237.924 PRESSAVG: 45834500 2.86979 15.7243 54.8926 15.7243 -0.989959 -26.314 54.8926 -26.314 24.1766 GPRESSAVG: 45834500 1.46195 13.6588 54.2112 19.1935 0.328828 -24.9997 52.3713 -24.1636 22.7944 TIMING: 45834500 CPU: 41470.3, 0.0083589/step Wall: 41470.3, 0.00835891/step, 9.67195 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45834500 1846.6922 10218.2419 6884.7257 70.8512 -67571.4781 -708.8112 0.0000 0.0000 22182.9474 -27076.8309 313.4784 -49259.7783 -26887.2423 311.0049 -105.7236 -109.4873 311046.7339 8.6855 8.1951 WRITING COORDINATES TO DCD FILE AT STEP 45835000 WRITING COORDINATES TO RESTART FILE AT STEP 45835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45835000 -256.653 -76.8183 206.948 -76.8183 153.502 207.91 206.948 207.91 45.8291 GPRESSURE: 45835000 -96.6163 -98.3828 129.853 89.5484 141.054 142.219 -58.556 241.13 -96.9542 PRESSAVG: 45835000 60.114 -20.4835 125.909 -20.4835 -22.1294 -49.67 125.909 -49.67 2.37588 GPRESSAVG: 45835000 60.9208 -18.1732 127.913 -20.1508 -24.9285 -51.9246 126.475 -47.8081 1.25501 TIMING: 45835000 CPU: 41474.5, 0.008451/step Wall: 41474.5, 0.008451/step, 9.77734 hours remaining, 3851.671875 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: 45835000 1848.8358 10434.3185 6912.1608 91.7492 -67731.6794 -789.0956 0.0000 0.0000 21930.2887 -27303.4221 309.9080 -49233.7108 -27132.8627 311.1410 -19.1075 -17.5054 311071.9178 13.4535 12.4158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45835000 PRESSURE: 45835500 4.25025 32.7244 176.912 32.7244 -476.816 -16.8321 176.912 -16.8321 -230.421 GPRESSURE: 45835500 35.2255 163.565 478.308 -151.478 -440.096 -168.196 134.085 109.557 -249.956 PRESSAVG: 45835500 132.091 -59.9275 33.0868 -59.9275 -64.0444 -49.5897 33.0868 -49.5897 10.0651 GPRESSAVG: 45835500 130.703 -60.7584 34.0694 -61.0125 -65.3393 -48.9203 32.6036 -50.3394 11.5001 TIMING: 45835500 CPU: 41478.7, 0.0084019/step Wall: 41478.7, 0.0084019/step, 9.71936 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45835500 1894.2403 10359.1263 6887.3963 78.8732 -67775.3751 -493.2972 0.0000 0.0000 22111.2824 -26937.7536 312.4657 -49049.0360 -26765.9410 311.1384 -234.3290 -218.2754 310571.8773 26.0374 25.6212 LDB: ============= START OF LOAD BALANCING ============== 41480.9 LDB: ============== END OF LOAD BALANCING =============== 41480.9 LDB: =============== DONE WITH MIGRATION ================ 41480.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41481.3 LDB: Largest compute 2936 load 0.039308 is 13.2% of average load 0.297077 LDB: Average compute 0.010220 is 3.4% of average load 0.297077 LDB: TIME 41481.3 LOAD: AVG 0.297077 MAX 0.318103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41481.3 LOAD: AVG 0.297077 MAX 0.318103 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41481.3 LOAD: AVG 0.297077 MAX 0.313346 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41481.3 LDB: =============== DONE WITH MIGRATION ================ 41481.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45836000 -275.027 -176.597 352.705 -176.597 513.962 -184.766 352.705 -184.766 42.6733 GPRESSURE: 45836000 -53.1383 -159.608 273.567 -127.878 301.383 -5.9597 254.724 24.3472 28.2032 PRESSAVG: 45836000 37.4504 23.0475 32.2304 23.0475 5.12481 -50.7571 32.2304 -50.7571 0.139755 GPRESSAVG: 45836000 38.1926 23.2369 31.5294 25.0829 4.67979 -50.3126 31.6867 -53.8483 1.82364 TIMING: 45836000 CPU: 41482.9, 0.00838043/step Wall: 41482.9, 0.00838043/step, 9.69336 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45836000 1816.1942 10371.2311 6923.7294 86.9892 -67743.5515 -611.7032 0.0000 0.0000 22240.2985 -26916.8123 314.2889 -49157.1108 -26738.3920 312.0130 93.8694 92.1492 311330.0977 14.2383 14.8987 PRESSURE: 45836500 403.621 -2.82896 -130.006 -2.82896 -547.701 180.651 -130.006 180.651 -250.087 GPRESSURE: 45836500 323.359 -75.8449 -102.509 22.9582 -454.496 313.115 -25.1379 190.315 -280.78 PRESSAVG: 45836500 -39.5251 76.0143 46.4526 76.0143 76.4585 -52.7559 46.4526 -52.7559 8.44528 GPRESSAVG: 45836500 -39.971 75.0922 46.7205 73.8482 78.087 -51.4574 50.0836 -51.8759 5.77864 TIMING: 45836500 CPU: 41487.1, 0.00837493/step Wall: 41487.1, 0.00837493/step, 9.68583 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45836500 1835.8793 10391.7316 6876.8905 87.4164 -67893.8043 -660.3956 0.0000 0.0000 22131.3915 -27230.8906 312.7499 -49362.2821 -27059.6653 310.8280 -131.3891 -137.3054 310702.7291 15.1262 14.6315 PRESSURE: 45837000 528.236 210.433 293.082 210.433 524.29 105.009 293.082 105.009 526.455 GPRESSURE: 45837000 645.966 160.677 408.263 61.4272 478.661 175.212 151.938 136.564 452.988 PRESSAVG: 45837000 26.4672 19.1878 11.5119 19.1878 -18.2675 -11.3785 11.5119 -11.3785 -11.0708 GPRESSAVG: 45837000 25.6166 19.44 13.5633 17.4865 -22.2649 -11.0284 10.3968 -9.73525 -9.9812 TIMING: 45837000 CPU: 41491.3, 0.00837351/step Wall: 41491.3, 0.00837351/step, 9.68303 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45837000 1838.3364 10474.6907 6844.4025 87.0047 -68017.1226 -503.8817 0.0000 0.0000 21855.3873 -27421.1826 308.8495 -49276.5699 -27258.0498 308.4317 526.3271 525.8715 310393.1365 -0.9570 -2.2099 LDB: ============= START OF LOAD BALANCING ============== 41494.3 LDB: ============== END OF LOAD BALANCING =============== 41494.3 LDB: =============== DONE WITH MIGRATION ================ 41494.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41494.7 LDB: Largest compute 2936 load 0.039838 is 13.4% of average load 0.297389 LDB: Average compute 0.010211 is 3.4% of average load 0.297389 LDB: TIME 41494.7 LOAD: AVG 0.297389 MAX 0.324436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41494.7 LOAD: AVG 0.297389 MAX 0.324436 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41494.7 LOAD: AVG 0.297389 MAX 0.313348 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41494.7 LDB: =============== DONE WITH MIGRATION ================ 41494.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45837500 -102.013 -22.0552 179.209 -22.0552 223.672 63.674 179.209 63.674 -211.431 GPRESSURE: 45837500 -63.0772 -97.5973 204.931 18.7315 151.152 170.675 116.789 -88.9791 -66.5311 PRESSAVG: 45837500 82.1161 -3.61015 17.782 -3.61015 -39.8858 -45.4578 17.782 -45.4578 10.7486 GPRESSAVG: 45837500 82.3987 -2.29039 17.9521 -3.4522 -38.3643 -43.9404 16.8875 -45.3108 10.4362 TIMING: 45837500 CPU: 41495.5, 0.00841912/step Wall: 41495.5, 0.00841912/step, 9.73461 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45837500 1913.0814 10452.5757 6861.6109 85.1300 -67640.9768 -685.4876 0.0000 0.0000 21734.1055 -27279.9609 307.1356 -49014.0665 -27111.2906 310.3917 -29.9239 7.1812 310384.9359 17.6596 18.1569 PRESSURE: 45838000 168.989 165.55 -235.129 165.55 506.723 -203.588 -235.129 -203.588 58.8363 GPRESSURE: 45838000 274.431 111.234 -429.466 87.4976 514.072 -194.028 -210.706 -124.07 9.70615 PRESSAVG: 45838000 30.8999 44.9457 2.95593 44.9457 3.28865 -50.2703 2.95593 -50.2703 -29.4044 GPRESSAVG: 45838000 31.7811 45.2306 1.36376 44.9742 3.66672 -51.4793 3.12341 -49.0905 -28.6233 TIMING: 45838000 CPU: 41499.6, 0.00835711/step Wall: 41499.6, 0.00835711/step, 9.66174 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45838000 1918.5325 10281.8915 6924.4737 82.8337 -67695.3486 -614.1119 0.0000 0.0000 21992.2416 -27109.4876 310.7835 -49101.7291 -26950.5395 310.5279 244.8497 266.0697 310100.6479 1.5947 2.2748 PRESSURE: 45838500 -337.643 37.2158 256.481 37.2158 -174.66 -74.2923 256.481 -74.2923 718.329 GPRESSURE: 45838500 -315.035 0.114964 218.383 -48.7782 -119.409 -253.406 161.498 7.36177 662.138 PRESSAVG: 45838500 5.22888 -20.7038 14.3509 -20.7038 -12.379 -52.7585 14.3509 -52.7585 -19.1478 GPRESSAVG: 45838500 5.83739 -21.1171 15.8064 -19.198 -12.5526 -52.3032 11.9886 -53.0424 -19.6837 TIMING: 45838500 CPU: 41503.8, 0.0083908/step Wall: 41503.8, 0.00839081/step, 9.69954 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45838500 1835.7406 10323.2039 6867.1297 82.7084 -67654.3598 -620.5563 0.0000 0.0000 22142.8201 -27023.3133 312.9114 -49166.1334 -26849.0553 310.4772 68.6752 75.8980 311886.8597 -8.7660 -8.7996 LDB: ============= START OF LOAD BALANCING ============== 41507.7 LDB: ============== END OF LOAD BALANCING =============== 41507.7 LDB: =============== DONE WITH MIGRATION ================ 41507.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41508.1 LDB: Largest compute 2951 load 0.038590 is 13.0% of average load 0.295809 LDB: Average compute 0.010178 is 3.4% of average load 0.295809 LDB: TIME 41508.1 LOAD: AVG 0.295809 MAX 0.318849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41508.1 LOAD: AVG 0.295809 MAX 0.318849 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41508.1 LOAD: AVG 0.295809 MAX 0.31194 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41508.1 LDB: =============== DONE WITH MIGRATION ================ 41508.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45839000 -97.0551 140.963 -272.032 140.963 -283.596 -356.913 -272.032 -356.913 283.011 GPRESSURE: 45839000 64.1534 -97.1061 -255.817 29.8181 -294.514 -359.401 -253.875 -189.72 239.457 PRESSAVG: 45839000 34.0434 -20.8372 4.92596 -20.8372 -16.9596 28.7367 4.92596 28.7367 7.36776 GPRESSAVG: 45839000 33.9904 -19.5178 5.62786 -23.4835 -18.192 30.4793 6.38596 29.885 7.6956 TIMING: 45839000 CPU: 41508, 0.00836681/step Wall: 41508, 0.00836681/step, 9.67063 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45839000 1886.2173 10297.2527 6914.6565 91.3068 -67790.9399 -652.4788 0.0000 0.0000 22128.5934 -27125.3920 312.7103 -49253.9854 -26946.3015 310.1625 -32.5467 3.0321 311288.8862 8.1505 7.8314 PRESSURE: 45839500 70.8671 -258.651 -316.319 -258.651 414.714 -132.183 -316.319 -132.183 93.4644 GPRESSURE: 45839500 31.8501 -268.12 -266.916 -229.918 439.772 -192.122 -362.028 -175.884 219.835 PRESSAVG: 45839500 35.357 -75.3319 -20.2562 -75.3319 -0.472416 91.2859 -20.2562 91.2859 -3.26621 GPRESSAVG: 45839500 34.7792 -73.9135 -20.7855 -74.9849 -1.05763 91.2652 -19.5056 91.1297 -3.27649 TIMING: 45839500 CPU: 41512.2, 0.00837751/step Wall: 41512.2, 0.00837751/step, 9.68184 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45839500 1888.4908 10432.5793 6854.5142 73.6150 -67668.3964 -626.4163 0.0000 0.0000 22053.9438 -26991.6695 311.6554 -49045.6133 -26812.5351 311.0699 193.0150 230.4859 310521.8111 10.5394 10.1484 WRITING COORDINATES TO DCD FILE AT STEP 45840000 WRITING COORDINATES TO RESTART FILE AT STEP 45840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45840000 84.5965 74.5177 -77.5678 74.5177 76.5033 -24.9805 -77.5678 -24.9805 -18.4179 GPRESSURE: 45840000 30.4673 -55.8209 71.1392 205.238 63.4668 23.4989 16.79 93.9417 96.9238 PRESSAVG: 45840000 45.6088 -17.5847 19.222 -17.5847 -13.8679 47.7177 19.222 47.7177 14.2882 GPRESSAVG: 45840000 44.4234 -18.617 19.3047 -18.7528 -13.7869 48.4873 19.4061 47.8993 15.9217 TIMING: 45840000 CPU: 41516.4, 0.00835606/step Wall: 41516.4, 0.00835606/step, 9.65589 hours remaining, 3851.671875 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: 45840000 1874.0297 10315.7516 6830.3161 86.2931 -67437.3193 -746.9906 0.0000 0.0000 22238.9575 -26838.9619 314.2699 -49077.9194 -26671.5716 311.9953 47.5606 63.6193 310626.4029 15.3431 15.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45840000 LDB: ============= START OF LOAD BALANCING ============== 41521.1 LDB: ============== END OF LOAD BALANCING =============== 41521.1 LDB: =============== DONE WITH MIGRATION ================ 41521.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41521.5 LDB: Largest compute 138 load 0.036836 is 12.4% of average load 0.297772 LDB: Average compute 0.010222 is 3.4% of average load 0.297772 LDB: TIME 41521.5 LOAD: AVG 0.297772 MAX 0.325659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41521.5 LOAD: AVG 0.297772 MAX 0.325659 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41521.5 LOAD: AVG 0.297772 MAX 0.313591 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41521.5 LDB: =============== DONE WITH MIGRATION ================ 41521.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45840500 -272.102 -2.15039 0.303961 -2.15039 -155.354 199.758 0.303961 199.758 7.87135 GPRESSURE: 45840500 -74.3539 21.1212 -15.4067 -52.4116 -233.024 150.42 -62.9836 373.87 -67.9823 PRESSAVG: 45840500 22.0258 15.7914 -10.7258 15.7914 -33.3674 30.5184 -10.7258 30.5184 -13.3881 GPRESSAVG: 45840500 23.9075 15.2926 -13.5291 17.1816 -32.1548 30.6941 -9.25753 30.256 -15.2453 TIMING: 45840500 CPU: 41520.6, 0.00840746/step Wall: 41520.6, 0.00840746/step, 9.71411 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45840500 1868.3044 10433.5387 6831.3188 76.6833 -67659.0948 -570.9104 0.0000 0.0000 21956.5713 -27063.5887 310.2794 -49020.1600 -26909.0620 312.1011 -139.8614 -125.1202 311269.9489 -8.2432 -7.8309 PRESSURE: 45841000 -68.3441 3.10947 690.484 3.10947 -742.61 171.147 690.484 171.147 619.247 GPRESSURE: 45841000 -54.1834 81.3996 711.791 -115.241 -654.813 241.021 620.23 201.01 540 PRESSAVG: 45841000 -37.2111 78.7846 43.4422 78.7846 -12.159 -42.2787 43.4422 -42.2787 -6.95582 GPRESSAVG: 45841000 -36.8844 79.3486 45.6112 76.3472 -9.76804 -39.4038 43.8317 -45.16 -8.42918 TIMING: 45841000 CPU: 41524.8, 0.008402/step Wall: 41524.8, 0.008402/step, 9.70664 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45841000 1858.3253 10476.4961 6835.6534 85.5489 -67514.2481 -689.6234 0.0000 0.0000 22185.3212 -26762.5266 313.5120 -48947.8478 -26591.9721 312.7053 -63.9025 -56.3319 311543.9045 -18.7753 -18.3605 PRESSURE: 45841500 242.439 -687.428 30.7849 -687.428 116.773 207.841 30.7849 207.841 -45.9883 GPRESSURE: 45841500 50.4786 -579.443 57.3381 -579.472 241.338 97.1765 361.04 366.423 19.5476 PRESSAVG: 45841500 25.3232 55.2353 69.0736 55.2353 -69.549 44.6954 69.0736 44.6954 0.371058 GPRESSAVG: 45841500 26.3803 57.5307 68.5753 56.7622 -68.525 44.2576 69.7519 43.8453 0.501876 TIMING: 45841500 CPU: 41529, 0.00837883/step Wall: 41529, 0.00837884/step, 9.67872 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45841500 1853.7888 10355.0770 6853.3228 68.2214 -67732.2337 -509.4178 0.0000 0.0000 21866.5931 -27244.6483 309.0079 -49111.2414 -27075.8006 311.6041 104.4081 103.7880 310603.6750 -14.6182 -13.8810 LDB: ============= START OF LOAD BALANCING ============== 41534.6 LDB: ============== END OF LOAD BALANCING =============== 41534.6 LDB: =============== DONE WITH MIGRATION ================ 41534.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41534.9 LDB: Largest compute 138 load 0.040951 is 13.8% of average load 0.296357 LDB: Average compute 0.010205 is 3.4% of average load 0.296357 LDB: TIME 41534.9 LOAD: AVG 0.296357 MAX 0.321072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41534.9 LOAD: AVG 0.296357 MAX 0.321072 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41534.9 LOAD: AVG 0.296357 MAX 0.312517 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41534.9 LDB: =============== DONE WITH MIGRATION ================ 41534.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45842000 237.915 -427.102 123.304 -427.102 159.523 39.649 123.304 39.649 467.328 GPRESSURE: 45842000 190.555 -429.416 79.5282 -565.29 151.223 15.4427 149.119 28.3113 512.1 PRESSAVG: 45842000 21.3234 -47.9021 6.45283 -47.9021 -7.92933 4.0533 6.45283 4.0533 12.0569 GPRESSAVG: 45842000 21.5452 -47.9647 6.90393 -48.2239 -8.90912 4.87303 6.75477 4.20549 10.3422 TIMING: 45842000 CPU: 41533.2, 0.00839301/step Wall: 41533.2, 0.00839301/step, 9.69392 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45842000 1855.6942 10298.1775 6885.2819 87.3659 -67909.9105 -507.0244 0.0000 0.0000 22121.0318 -27169.3837 312.6035 -49290.4155 -27010.7868 310.1559 288.2553 284.6262 310039.2597 8.4837 7.6594 PRESSURE: 45842500 263.627 249.234 -237.036 249.234 -922.489 492.336 -237.036 492.336 -316.466 GPRESSURE: 45842500 196.114 272.485 -152.037 106.583 -813.911 351.845 -166.226 541.247 -340.542 PRESSAVG: 45842500 12.4389 -53.1702 28.0072 -53.1702 -137.151 51.3569 28.0072 51.3569 2.72272 GPRESSAVG: 45842500 13.5196 -53.2491 30.1303 -52.752 -139.34 52.6302 26.1539 50.6712 2.50307 TIMING: 45842500 CPU: 41537.4, 0.00840741/step Wall: 41537.4, 0.00840741/step, 9.70939 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45842500 1920.2058 10371.2515 6845.2324 77.2002 -68161.5116 -451.1180 0.0000 0.0000 22177.7097 -27221.0300 313.4044 -49398.7397 -27053.4231 310.6821 -325.1093 -319.4463 310795.0094 -40.6630 -41.1059 PRESSURE: 45843000 222.368 511.473 -182.496 511.473 278.951 196.147 -182.496 196.147 -468.106 GPRESSURE: 45843000 201.237 287.087 -88.2304 393.547 184.212 299.437 6.01627 421.047 -245.299 PRESSAVG: 45843000 37.7559 -27.3495 5.62309 -27.3495 -52.1162 0.137647 5.62309 0.137647 -2.5045 GPRESSAVG: 45843000 38.1062 -26.0989 4.88123 -26.5097 -52.5507 -0.341112 6.29265 0.902029 -3.20622 TIMING: 45843000 CPU: 41541.6, 0.00838591/step Wall: 41541.6, 0.00838591/step, 9.68339 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45843000 1874.4333 10381.7956 6785.6446 82.8351 -67799.9882 -595.0142 0.0000 0.0000 22022.7338 -27247.5600 311.2144 -49270.2939 -27067.2444 310.1783 11.0711 46.7168 311588.6048 -5.6216 -5.8836 PRESSURE: 45843500 32.8819 -169.552 -120.604 -169.552 214.929 -232.713 -120.604 -232.713 -46.5825 GPRESSURE: 45843500 13.0017 -1.10655 59.63 -95.3486 218.133 -264.659 -349.838 -199.492 92.5981 PRESSAVG: 45843500 79.234 -26.9742 -10.3089 -26.9742 -148.834 -3.59616 -10.3089 -3.59616 -4.52131 GPRESSAVG: 45843500 76.0985 -26.0235 -7.95514 -27.9785 -149.435 -1.98097 -10.9567 -2.44167 -3.72643 TIMING: 45843500 CPU: 41545.7, 0.00832558/step Wall: 41545.7, 0.00832559/step, 9.61258 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45843500 1836.7808 10242.8677 6881.6086 87.0882 -67593.1825 -735.5193 0.0000 0.0000 21897.0881 -27383.2685 309.4388 -49280.3566 -27204.8113 309.8195 67.0763 107.9110 310851.0104 -24.7071 -25.6875 LDB: ============= START OF LOAD BALANCING ============== 41548 LDB: ============== END OF LOAD BALANCING =============== 41548 LDB: =============== DONE WITH MIGRATION ================ 41548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41548.3 LDB: Largest compute 952 load 0.040377 is 13.6% of average load 0.297590 LDB: Average compute 0.010214 is 3.4% of average load 0.297590 LDB: TIME 41548.3 LOAD: AVG 0.29759 MAX 0.319202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41548.3 LOAD: AVG 0.29759 MAX 0.319202 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41548.3 LOAD: AVG 0.29759 MAX 0.313818 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41548.3 LDB: =============== DONE WITH MIGRATION ================ 41548.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45844000 -70.1695 -257.995 -155.096 -257.995 -303.228 153.417 -155.096 153.417 48.4439 GPRESSURE: 45844000 46.9719 -286.507 -143.414 -109.828 -199.737 282.516 -220.296 110.016 -36.9475 PRESSAVG: 45844000 28.0612 30.4201 10.8409 30.4201 -78.9608 -27.5801 10.8409 -27.5801 4.42082 GPRESSAVG: 45844000 27.5607 31.1918 12.224 32.0884 -77.144 -29.188 11.467 -27.6551 6.39271 TIMING: 45844000 CPU: 41550, 0.00842414/step Wall: 41550, 0.00842414/step, 9.7252 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45844000 1834.3132 10303.2271 6879.5902 77.7513 -67660.7784 -692.4553 0.0000 0.0000 21826.3665 -27431.9855 308.4394 -49258.3520 -27254.6370 309.1823 -108.3177 -63.2376 309949.6170 -15.4929 -14.3968 PRESSURE: 45844500 312.752 -107.081 60.1406 -107.081 -294.461 -253.868 60.1406 -253.868 78.387 GPRESSURE: 45844500 216.124 20.3165 -5.66311 -131.356 -119.778 -132.664 -23.8127 -218.119 59.9585 PRESSAVG: 45844500 80.5491 -11.8871 0.972391 -11.8871 -59.8296 14.2169 0.972391 14.2169 12.6901 GPRESSAVG: 45844500 82.7024 -11.138 1.38857 -12.402 -59.7168 14.612 1.95994 15.435 13.4678 TIMING: 45844500 CPU: 41554.2, 0.00843784/step Wall: 41554.2, 0.00843784/step, 9.73985 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45844500 1889.3832 10367.2263 6818.0807 79.8272 -67951.8896 -722.8048 0.0000 0.0000 22153.5884 -27366.5886 313.0635 -49520.1770 -27189.0891 310.0035 32.2259 52.1014 310360.4588 11.1365 12.1511 WRITING COORDINATES TO DCD FILE AT STEP 45845000 WRITING COORDINATES TO RESTART FILE AT STEP 45845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45845000 -105.22 -263.546 -375.538 -263.546 0.975573 244.607 -375.538 244.607 -105.371 GPRESSURE: 45845000 -111.444 -419.575 -440.349 -217.932 55.0363 151.447 -248.452 64.0696 -67.5625 PRESSAVG: 45845000 53.1038 2.46047 -109.746 2.46047 -32.1797 -48.0693 -109.746 -48.0693 28.7887 GPRESSAVG: 45845000 54.2743 2.30279 -109.765 2.60123 -30.1482 -48.2572 -110.478 -48.2186 30.3308 TIMING: 45845000 CPU: 41558.4, 0.00854137/step Wall: 41558.4, 0.00854137/step, 9.85817 hours remaining, 3851.671875 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: 45845000 1898.6964 10397.6897 6859.4121 81.7829 -67626.5182 -624.4542 0.0000 0.0000 22041.0081 -26972.3832 311.4726 -49013.3913 -26801.9872 311.1108 -69.8717 -41.3234 310781.6956 16.5709 18.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45845000 LDB: ============= START OF LOAD BALANCING ============== 41561.5 LDB: ============== END OF LOAD BALANCING =============== 41561.5 LDB: =============== DONE WITH MIGRATION ================ 41561.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41561.9 LDB: Largest compute 952 load 0.039888 is 13.4% of average load 0.296786 LDB: Average compute 0.010209 is 3.4% of average load 0.296786 LDB: TIME 41561.9 LOAD: AVG 0.296786 MAX 0.325147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41561.9 LOAD: AVG 0.296786 MAX 0.325147 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41561.9 LOAD: AVG 0.296786 MAX 0.312958 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41561.9 LDB: =============== DONE WITH MIGRATION ================ 41561.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45845500 -298.2 258.716 112.05 258.716 -375.776 81.5391 112.05 81.5391 214.334 GPRESSURE: 45845500 -154.112 168.395 24.8062 104.423 -336.811 96.6537 -108.508 -102.668 128.363 PRESSAVG: 45845500 -60.7927 24.0334 42.2937 24.0334 52.3427 -46.8083 42.2937 -46.8083 -18.9921 GPRESSAVG: 45845500 -61.9559 25.2013 43.8811 22.6399 52.7776 -46.6042 40.95 -47.127 -17.6473 TIMING: 45845500 CPU: 41562.7, 0.0084338/step Wall: 41562.7, 0.00843379/step, 9.73283 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45845500 1867.0204 10329.5079 6832.6777 86.0797 -67572.4664 -648.9161 0.0000 0.0000 21797.9946 -27308.1020 308.0385 -49106.0966 -27135.0698 310.6435 -153.2139 -120.8534 311446.6573 -9.1474 -8.9419 PRESSURE: 45846000 99.5375 119.091 -184 119.091 -42.74 -381.76 -184 -381.76 440.804 GPRESSURE: 45846000 272.098 8.254 -310.161 -23.7019 -85.7142 -445.917 -141.106 -349.838 339.266 PRESSAVG: 45846000 -111.12 -58.4799 41.4988 -58.4799 33.8073 -11.98 41.4988 -11.98 5.3005 GPRESSAVG: 45846000 -109.575 -59.353 41.0004 -58.0183 32.5968 -12.4839 45.7865 -11.8286 4.76538 TIMING: 45846000 CPU: 41566.8, 0.00833068/step Wall: 41566.8, 0.00833068/step, 9.61267 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45846000 1876.6261 10280.6522 6831.5930 84.0630 -67809.7270 -629.0016 0.0000 0.0000 21962.7603 -27403.0339 310.3669 -49365.7943 -27230.4526 309.5994 165.8671 175.2165 310317.1224 -24.0040 -24.0710 PRESSURE: 45846500 30.7251 178.356 -186.282 178.356 28.3061 -155.099 -186.282 -155.099 448.575 GPRESSURE: 45846500 150.885 219.183 -249.677 -37.3132 29.3571 -287.056 -87.7332 133.892 405.966 PRESSAVG: 45846500 29.9367 36.2013 -56.5483 36.2013 27.3343 -2.49236 -56.5483 -2.49236 22.8267 GPRESSAVG: 45846500 30.6205 34.677 -58.6979 37.2004 25.8478 -2.45662 -56.4857 -2.88328 23.5804 TIMING: 45846500 CPU: 41571, 0.00840784/step Wall: 41571, 0.00840784/step, 9.70055 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45846500 1884.7015 10272.7444 6846.8006 81.0680 -67696.0483 -761.3482 0.0000 0.0000 22085.1648 -27286.9172 312.0966 -49372.0819 -27114.8541 310.4034 169.2020 195.4027 310340.8625 26.6992 26.6829 LDB: ============= START OF LOAD BALANCING ============== 41574.9 LDB: ============== END OF LOAD BALANCING =============== 41574.9 LDB: =============== DONE WITH MIGRATION ================ 41574.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41575.3 LDB: Largest compute 952 load 0.039742 is 13.3% of average load 0.297777 LDB: Average compute 0.010240 is 3.4% of average load 0.297777 LDB: TIME 41575.3 LOAD: AVG 0.297777 MAX 0.3245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41575.3 LOAD: AVG 0.297777 MAX 0.3245 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41575.3 LOAD: AVG 0.297777 MAX 0.314083 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41575.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41575.3 PRESSURE: 45847000 -166.236 69.9002 -220.112 69.9002 -872.512 -58.5454 -220.112 -58.5454 57.289 GPRESSURE: 45847000 -72.003 121.569 -140.57 144.329 -903.949 -159.528 -201.973 -19.123 123.034 PRESSAVG: 45847000 70.905 15.4715 -25.3186 15.4715 2.68913 -69.575 -25.3186 -69.575 11.9565 GPRESSAVG: 45847000 72.6948 17.386 -23.8384 13.3729 1.98735 -69.0671 -26.7972 -67.4761 12.16 TIMING: 45847000 CPU: 41575.2, 0.0084292/step Wall: 41575.2, 0.0084292/step, 9.72402 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45847000 1841.5051 10395.3760 6818.5301 84.4353 -67830.1171 -781.7115 0.0000 0.0000 22125.6054 -27346.3767 312.6681 -49471.9821 -27165.1069 310.5176 -327.1529 -284.3059 309353.5916 28.5169 28.9474 PRESSURE: 45847500 530.946 -250.488 105.545 -250.488 32.8911 83.6707 105.545 83.6707 187.851 GPRESSURE: 45847500 345.095 -460.313 189.423 -152.532 247.265 147.582 228.741 202.998 185.825 PRESSAVG: 45847500 -19.8883 31.2752 -24.1338 31.2752 -39.0162 -0.746738 -24.1338 -0.746738 12.6679 GPRESSAVG: 45847500 -20.2655 31.6362 -23.7976 31.7302 -38.9933 -0.513588 -23.9982 -2.92872 13.5845 TIMING: 45847500 CPU: 41579.5, 0.00840859/step Wall: 41579.5, 0.00840859/step, 9.69908 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45847500 1855.1512 10329.9154 6846.0436 92.5298 -67903.2237 -552.6323 0.0000 0.0000 21928.9116 -27403.3043 309.8885 -49332.2159 -27231.5209 310.2893 250.5627 259.3948 309691.3828 -15.4122 -15.2247 PRESSURE: 45848000 83.5859 56.6878 281.575 56.6878 420.306 198.573 281.575 198.573 901.639 GPRESSURE: 45848000 224.917 44.2439 135.001 178.452 581.2 209 307.278 168.641 685.452 PRESSAVG: 45848000 15.7377 -6.10539 4.54277 -6.10539 23.5321 -54.109 4.54277 -54.109 6.32164 GPRESSAVG: 45848000 15.7308 -7.16569 6.11087 -7.77479 24.9331 -56.6214 4.46958 -50.8609 5.32486 TIMING: 45848000 CPU: 41583.7, 0.00842231/step Wall: 41583.7, 0.00842231/step, 9.71373 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45848000 1886.4585 10284.4519 6805.5667 87.9503 -67899.8131 -567.3728 0.0000 0.0000 21986.0022 -27416.7562 310.6953 -49402.7584 -27243.6729 309.9660 468.5104 497.1893 309037.8606 15.1972 15.3296 LDB: ============= START OF LOAD BALANCING ============== 41588.4 LDB: ============== END OF LOAD BALANCING =============== 41588.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41588.4 LDB: ============= START OF LOAD BALANCING ============== 41588.8 LDB: Largest compute 132 load 0.038127 is 12.8% of average load 0.298441 LDB: Average compute 0.010255 is 3.4% of average load 0.298441 LDB: TIME 41588.8 LOAD: AVG 0.298441 MAX 0.326509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41588.8 LOAD: AVG 0.298441 MAX 0.326509 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41588.8 LOAD: AVG 0.298441 MAX 0.314691 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41588.8 LDB: =============== DONE WITH MIGRATION ================ 41588.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45848500 623.723 -281.255 -66.1691 -281.255 -241.992 -50.0186 -66.1691 -50.0186 178.999 GPRESSURE: 45848500 626.411 -319.729 -128.394 -164.464 -143.757 -55.4773 -44.7511 -114.554 231.463 PRESSAVG: 45848500 -30.6783 4.91975 -11.5107 4.91975 40.1065 -2.28118 -11.5107 -2.28118 14.9992 GPRESSAVG: 45848500 -29.739 6.28292 -10.3632 5.02575 42.124 -2.27017 -12.6106 -4.19263 14.3145 TIMING: 45848500 CPU: 41587.9, 0.0084223/step Wall: 41587.9, 0.0084223/step, 9.71255 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45848500 1870.1588 10335.7423 6899.6540 79.6739 -67713.4695 -699.1495 0.0000 0.0000 21856.4872 -27370.9028 308.8651 -49227.3900 -27191.3340 309.1790 186.9098 238.0390 309912.4715 8.1424 8.8998 PRESSURE: 45849000 140.662 11.0533 69.9269 11.0533 -190.086 -63.6227 69.9269 -63.6227 -368.679 GPRESSURE: 45849000 132.465 -269.953 34.9632 136.046 -220.097 42.8688 97.0382 -119.7 -226.186 PRESSAVG: 45849000 -29.0342 -19.6005 -48.82 -19.6005 73.858 5.58303 -48.82 5.58303 -28.8327 GPRESSAVG: 45849000 -30.8262 -18.7914 -47.7869 -18.5354 73.4231 3.31453 -48.0896 5.94673 -28.7036 TIMING: 45849000 CPU: 41592.1, 0.00848659/step Wall: 41592.1, 0.00848659/step, 9.78551 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45849000 1798.7722 10524.9984 6867.2453 81.4359 -67948.6582 -571.5351 0.0000 0.0000 21962.1933 -27285.5482 310.3588 -49247.7415 -27118.3862 309.5640 -139.3677 -104.6064 310132.4198 5.3304 4.6311 PRESSURE: 45849500 -136.201 -159.58 210.314 -159.58 210.811 -74.7193 210.314 -74.7193 58.581 GPRESSURE: 45849500 -90.2531 -330.246 40.8005 -44.6062 172.221 -170.261 232.953 -37.7416 148.27 PRESSAVG: 45849500 -7.63124 -15.588 -5.77324 -15.588 13.1532 -56.2713 -5.77324 -56.2713 -21.1803 GPRESSAVG: 45849500 -6.33314 -16.5042 -5.83903 -17.0394 12.8004 -55.3877 -8.73633 -59.0906 -20.3294 TIMING: 45849500 CPU: 41596.3, 0.00840532/step Wall: 41596.3, 0.00840532/step, 9.69064 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45849500 1863.4496 10339.5119 6850.1624 75.8807 -67721.9681 -560.7215 0.0000 0.0000 21869.6259 -27284.0593 309.0507 -49153.6851 -27109.6587 309.3935 44.3970 76.7458 310191.9398 -5.2194 -4.6207 LDB: ============= START OF LOAD BALANCING ============== 41601.9 LDB: ============== END OF LOAD BALANCING =============== 41601.9 LDB: =============== DONE WITH MIGRATION ================ 41601.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41602.2 LDB: Largest compute 952 load 0.040521 is 13.6% of average load 0.297778 LDB: Average compute 0.010192 is 3.4% of average load 0.297778 LDB: TIME 41602.2 LOAD: AVG 0.297778 MAX 0.318412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41602.2 LOAD: AVG 0.297778 MAX 0.318412 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41602.2 LOAD: AVG 0.297778 MAX 0.314031 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41602.2 LDB: =============== DONE WITH MIGRATION ================ 41602.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45850000 WRITING COORDINATES TO RESTART FILE AT STEP 45850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45850000 736.411 -141.931 -18.7068 -141.931 430.513 60.9885 -18.7068 60.9885 -520.934 GPRESSURE: 45850000 618.572 -118.527 147.616 -125.279 328.902 -14.8309 61.5503 -48.4658 -311.962 PRESSAVG: 45850000 37.7244 -58.3863 28.3824 -58.3863 -23.6375 -41.6038 28.3824 -41.6038 -23.5108 GPRESSAVG: 45850000 35.0164 -60.0645 30.9445 -59.4222 -22.7241 -41.8415 28.2475 -40.6878 -22.9296 TIMING: 45850000 CPU: 41600.5, 0.00841019/step Wall: 41600.5, 0.00841018/step, 9.69507 hours remaining, 3851.671875 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: 45850000 1876.1702 10335.2283 6861.3386 80.6960 -67820.9406 -615.9385 0.0000 0.0000 21967.2706 -27316.1753 310.4306 -49283.4460 -27124.8531 310.5988 215.3299 211.8376 311805.1900 -3.1413 -3.5458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45850000 PRESSURE: 45850500 -580.55 -57.821 169.022 -57.821 -47.8974 365.684 169.022 365.684 -322.807 GPRESSURE: 45850500 -594.391 -30.8903 123.363 -69.0143 68.7478 391.971 164.243 327.72 -321.676 PRESSAVG: 45850500 -0.216279 -15.1453 -23.1146 -15.1453 20.1809 40.5665 -23.1146 40.5665 22.6523 GPRESSAVG: 45850500 -0.549037 -14.5018 -25.0738 -13.6186 19.3253 41.4925 -20.3117 41.6717 23.3503 TIMING: 45850500 CPU: 41604.7, 0.00842726/step Wall: 41604.7, 0.00842726/step, 9.71359 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45850500 1874.4273 10452.7523 6852.8255 93.1748 -67676.6888 -605.1922 0.0000 0.0000 21879.0145 -27129.6867 309.1834 -49008.7012 -26957.4615 310.4367 -317.0847 -282.4396 312011.9706 14.2056 14.0422 PRESSURE: 45851000 126.714 350.757 -44.4936 350.757 115.293 240.654 -44.4936 240.654 693.004 GPRESSURE: 45851000 150.687 67.4585 -166.07 228.184 246.285 227.913 148.784 -22.4638 580.92 PRESSAVG: 45851000 -39.6558 1.36487 -18.9106 1.36487 68.2993 -65.8824 -18.9106 -65.8824 4.2075 GPRESSAVG: 45851000 -39.6913 1.70218 -18.9057 0.156239 70.9913 -66.3893 -18.3209 -65.9548 2.71974 TIMING: 45851000 CPU: 41609, 0.00845784/step Wall: 41609, 0.00845784/step, 9.74766 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45851000 1874.1576 10360.6266 6851.7986 99.5034 -67913.4909 -531.7618 0.0000 0.0000 21767.4158 -27491.7508 307.6063 -49259.1665 -27321.8602 309.9091 311.6704 325.9639 310997.4698 10.9503 11.3399 PRESSURE: 45851500 124.144 194.395 -112.994 194.395 111.368 29.3433 -112.994 29.3433 -125.771 GPRESSURE: 45851500 53.5586 171.108 -61.331 161.648 225.556 -103.299 -83.6718 264.522 -204.692 PRESSAVG: 45851500 19.3121 -30.078 -24.9146 -30.078 100.925 -5.30711 -24.9146 -5.30711 39.734 GPRESSAVG: 45851500 19.2605 -29.4541 -22.6111 -32.0377 101.816 -7.59214 -25.4769 -5.86217 40.8218 TIMING: 45851500 CPU: 41613.1, 0.00835789/step Wall: 41613.1, 0.00835789/step, 9.63131 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45851500 1871.5435 10402.3838 6887.8765 80.7730 -67873.2208 -588.5590 0.0000 0.0000 22221.9609 -26997.2422 314.0297 -49219.2030 -26819.3144 311.4596 36.5804 24.8074 310691.7407 53.3236 53.9661 LDB: ============= START OF LOAD BALANCING ============== 41615.4 LDB: ============== END OF LOAD BALANCING =============== 41615.4 LDB: =============== DONE WITH MIGRATION ================ 41615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41615.7 LDB: Largest compute 2942 load 0.038454 is 13.0% of average load 0.296714 LDB: Average compute 0.010223 is 3.4% of average load 0.296714 LDB: TIME 41615.7 LOAD: AVG 0.296714 MAX 0.323866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41615.7 LOAD: AVG 0.296714 MAX 0.323866 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41615.7 LOAD: AVG 0.296714 MAX 0.311538 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41615.7 LDB: =============== DONE WITH MIGRATION ================ 41615.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45852000 85.1477 296.589 134.728 296.589 425.312 -77.3555 134.728 -77.3555 213.739 GPRESSURE: 45852000 -10.2364 279.263 -111.358 359.129 419.148 95.944 -121.206 -140.833 347.007 PRESSAVG: 45852000 -77.5641 -40.1355 -34.0407 -40.1355 31.0388 -45.647 -34.0407 -45.647 -46.4306 GPRESSAVG: 45852000 -80.4931 -39.6816 -34.205 -38.527 33.5352 -45.1241 -34.8732 -45.3127 -47.5591 TIMING: 45852000 CPU: 41617.3, 0.00840399/step Wall: 41617.3, 0.00840399/step, 9.68326 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45852000 1898.8149 10302.1229 6895.6179 80.3478 -68009.7544 -462.4298 0.0000 0.0000 22047.4285 -27247.8522 311.5633 -49295.2807 -27074.8354 311.9691 241.3996 251.9731 310252.3035 -30.9853 -31.5057 PRESSURE: 45852500 -363.309 -119.287 -243.328 -119.287 100.787 -140.591 -243.328 -140.591 146.868 GPRESSURE: 45852500 -227.039 -9.92236 -298.929 -225.402 229.249 -248.207 -318.619 -80.0675 6.1106 PRESSAVG: 45852500 -45.6365 -13.2216 10.0254 -13.2216 11.281 -45.5243 10.0254 -45.5243 7.30728 GPRESSAVG: 45852500 -48.0079 -12.0914 12.3796 -14.0232 9.77554 -45.8736 8.78094 -45.9331 7.36255 TIMING: 45852500 CPU: 41621.6, 0.00846674/step Wall: 41621.6, 0.00846674/step, 9.75439 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45852500 1851.9049 10355.6370 6917.6449 95.8419 -67744.7544 -604.1809 0.0000 0.0000 21960.1042 -27167.8023 310.3293 -49127.9065 -26997.5162 310.7806 -38.5515 2.7738 311294.1630 -9.0161 -10.2899 PRESSURE: 45853000 -410.052 -752.892 266.496 -752.892 -38.8808 -564.211 266.496 -564.211 -2.85959 GPRESSURE: 45853000 -331.098 -776.537 255.549 -844.324 47.3485 -438.216 80.7948 -556.455 -189.352 PRESSAVG: 45853000 -56.5032 -28.9948 8.61651 -28.9948 58.9243 -95.0792 8.61651 -95.0792 13.4033 GPRESSAVG: 45853000 -55.2556 -31.104 9.34767 -27.4217 58.5383 -95.455 11.3003 -96.6238 12.0919 TIMING: 45853000 CPU: 41625.8, 0.00844475/step Wall: 41625.8, 0.00844475/step, 9.72789 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45853000 1805.1931 10313.9552 6872.0221 80.0704 -67924.9882 -592.4627 0.0000 0.0000 22073.0021 -27373.2081 311.9247 -49446.2102 -27197.3004 309.7974 -150.5974 -157.7005 310475.0607 5.2748 5.1249 LDB: ============= START OF LOAD BALANCING ============== 41628.9 LDB: ============== END OF LOAD BALANCING =============== 41628.9 LDB: =============== DONE WITH MIGRATION ================ 41628.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41629.2 LDB: Largest compute 128 load 0.038099 is 12.8% of average load 0.297819 LDB: Average compute 0.010219 is 3.4% of average load 0.297819 LDB: TIME 41629.2 LOAD: AVG 0.297819 MAX 0.322968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41629.2 LOAD: AVG 0.297819 MAX 0.322968 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41629.2 LOAD: AVG 0.297819 MAX 0.314108 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41629.2 LDB: =============== DONE WITH MIGRATION ================ 41629.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45853500 -84.5765 -209.536 3.90263 -209.536 -602.963 350.961 3.90263 350.961 -744.918 GPRESSURE: 45853500 -61.2185 -201.614 -1.53865 -131.567 -641.877 513.281 -63.5251 267.112 -643.183 PRESSAVG: 45853500 4.34092 -38.6024 37.0666 -38.6024 3.34873 -42.7895 37.0666 -42.7895 -10.1432 GPRESSAVG: 45853500 5.37903 -38.0137 37.6578 -38.9143 5.08901 -42.1911 37.4476 -44.5036 -10.2994 TIMING: 45853500 CPU: 41630, 0.0084349/step Wall: 41630, 0.0084349/step, 9.71537 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45853500 1921.6064 10366.5063 6881.9309 102.9056 -68163.2060 -468.9281 0.0000 0.0000 22076.1349 -27283.0501 311.9690 -49359.1849 -27111.2427 310.1063 -477.4859 -448.7597 311861.3765 -0.8178 0.0562 PRESSURE: 45854000 -603.995 562.608 98.258 562.608 853.17 -47.7139 98.258 -47.7139 -8.58979 GPRESSURE: 45854000 -570.651 493.216 57.6352 374.133 843.2 -89.6125 50.9472 58.1205 3.2442 PRESSAVG: 45854000 -34.4852 4.18065 46.6785 4.18065 10.6671 -45.6317 46.6785 -45.6317 -1.77422 GPRESSAVG: 45854000 -35.2169 4.09846 46.0588 3.58209 11.9499 -45.9136 45.9454 -43.7654 -1.61073 TIMING: 45854000 CPU: 41634.2, 0.0083399/step Wall: 41634.2, 0.0083399/step, 9.60478 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45854000 1914.1645 10375.4222 6922.4068 91.1938 -67997.4525 -453.5381 0.0000 0.0000 21919.3103 -27228.4930 309.7528 -49147.8033 -27057.5511 310.0999 80.1952 91.9311 310613.9723 -8.5308 -8.2926 PRESSURE: 45854500 169.529 -234.307 -147.856 -234.307 350.982 15.2542 -147.856 15.2542 302.18 GPRESSURE: 45854500 321.409 -212.515 72.4413 -83.7366 270.415 9.77081 -6.17951 38.9188 297.73 PRESSAVG: 45854500 -18.2646 -12.9972 -36.517 -12.9972 34.6085 9.54794 -36.517 9.54794 -25.177 GPRESSAVG: 45854500 -16.6748 -12.7369 -35.8191 -11.1764 34.3843 7.80988 -40.4196 10.0321 -27.0162 TIMING: 45854500 CPU: 41638.3, 0.00830477/step Wall: 41638.3, 0.00830477/step, 9.56318 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45854500 1867.0237 10348.9303 6934.2991 68.9647 -67568.1089 -610.7001 0.0000 0.0000 21874.3836 -27085.2074 309.1180 -48959.5910 -26917.4389 310.9143 274.2302 296.5178 311851.8322 -2.9444 -3.1023 LDB: ============= START OF LOAD BALANCING ============== 41642.2 LDB: ============== END OF LOAD BALANCING =============== 41642.2 LDB: =============== DONE WITH MIGRATION ================ 41642.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41642.6 LDB: Largest compute 952 load 0.037554 is 12.7% of average load 0.295622 LDB: Average compute 0.010149 is 3.4% of average load 0.295622 LDB: TIME 41642.6 LOAD: AVG 0.295622 MAX 0.321092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41642.6 LOAD: AVG 0.295622 MAX 0.321092 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41642.6 LOAD: AVG 0.295622 MAX 0.311827 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41642.6 LDB: =============== DONE WITH MIGRATION ================ 41642.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45855000 WRITING COORDINATES TO RESTART FILE AT STEP 45855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45855000 -705.178 -186.002 -79.4104 -186.002 330.569 160.5 -79.4104 160.5 -33.8084 GPRESSURE: 45855000 -426.471 79.4655 -41.0023 -114.111 159.974 104.601 -165.256 94.8562 -8.32104 PRESSAVG: 45855000 -29.4073 -53.9585 -33.5143 -53.9585 24.602 -18.3035 -33.5143 -18.3035 -55.2365 GPRESSAVG: 45855000 -27.9402 -52.985 -35.0982 -52.4221 23.1138 -15.6924 -33.045 -20.1312 -56.2227 TIMING: 45855000 CPU: 41642.6, 0.00843193/step Wall: 41642.6, 0.00843193/step, 9.70843 hours remaining, 3851.671875 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: 45855000 1846.8884 10260.4875 6928.9222 81.8499 -67748.0719 -675.8236 0.0000 0.0000 21843.2377 -27462.5097 308.6778 -49305.7474 -27288.0127 309.6493 -136.1390 -91.6061 312157.9747 -20.0139 -20.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45855000 PRESSURE: 45855500 -434.833 -124.685 -391.866 -124.685 -618.01 847.847 -391.866 847.847 -98.6558 GPRESSURE: 45855500 -494.893 -250.271 -436.71 -190.349 -474.272 705.829 -254.098 852.912 -133.628 PRESSAVG: 45855500 -28.9676 45.9866 -23.1879 45.9866 23.9074 -8.37269 -23.1879 -8.37269 -3.64863 GPRESSAVG: 45855500 -31.329 46.651 -23.4626 45.6094 25.5823 -7.43823 -21.776 -6.72674 -3.36231 TIMING: 45855500 CPU: 41646.8, 0.00838259/step Wall: 41646.8, 0.00838259/step, 9.65046 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45855500 1858.6049 10248.0655 6898.4870 76.0884 -67616.1178 -680.5287 0.0000 0.0000 21942.7625 -27272.6381 310.0843 -49215.4006 -27096.9342 309.8314 -383.8329 -367.5978 311390.6887 -2.9029 -3.0364 PRESSURE: 45856000 200.484 153.579 -40.5491 153.579 -421.08 82.7727 -40.5491 82.7727 67.4198 GPRESSURE: 45856000 390.692 199.449 76.7086 -98.3906 -486.232 109.571 46.4196 -53.511 -8.42715 PRESSAVG: 45856000 -40.7074 -21.8048 -5.49148 -21.8048 50.7058 -39.8568 -5.49148 -39.8568 -8.76803 GPRESSAVG: 45856000 -41.1564 -22.6351 -3.53089 -21.0432 51.0742 -39.5281 -5.42771 -41.4009 -10.9443 TIMING: 45856000 CPU: 41650.9, 0.00839474/step Wall: 41650.9, 0.00839474/step, 9.66328 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45856000 1883.3662 10301.2767 6909.1742 77.5417 -67710.8712 -552.5802 0.0000 0.0000 22032.4875 -27059.6052 311.3522 -49092.0927 -26890.5977 309.8589 -51.0586 -34.6557 311710.0731 0.4101 -0.3422 LDB: ============= START OF LOAD BALANCING ============== 41655.7 LDB: ============== END OF LOAD BALANCING =============== 41655.7 LDB: =============== DONE WITH MIGRATION ================ 41655.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41656 LDB: Largest compute 2936 load 0.039193 is 13.2% of average load 0.296984 LDB: Average compute 0.010216 is 3.4% of average load 0.296984 LDB: TIME 41656 LOAD: AVG 0.296984 MAX 0.320013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41656 LOAD: AVG 0.296984 MAX 0.320013 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41656 LOAD: AVG 0.296984 MAX 0.313027 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41656 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41656 PRESSURE: 45856500 -63.2963 -43.9122 -153.724 -43.9122 -515.793 -143.914 -153.724 -143.914 213.129 GPRESSURE: 45856500 -142.145 -123.4 -221.98 91.3844 -391.804 -64.2687 -62.4912 117.067 167.444 PRESSAVG: 45856500 -109.172 -70.2087 -5.86862 -70.2087 23.8877 -26.2327 -5.86862 -26.2327 18.1467 GPRESSAVG: 45856500 -107.322 -69.9549 -4.8059 -67.8224 24.0851 -25.8398 -4.58038 -26.7276 18.0316 TIMING: 45856500 CPU: 41655.1, 0.00836907/step Wall: 41655.1, 0.00836906/step, 9.63256 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45856500 1871.6318 10397.6667 6901.7443 83.7308 -67621.5318 -683.0477 0.0000 0.0000 22126.8924 -26922.9135 312.6863 -49049.8059 -26750.1315 311.7706 -121.9866 -122.1681 311018.9276 -22.3793 -21.7353 PRESSURE: 45857000 -518.417 -65.294 -185.793 -65.294 -306.672 165.642 -185.793 165.642 -594.636 GPRESSURE: 45857000 -485.687 -51.0614 -266.761 -34.5149 -143.716 141.079 -246.293 193.137 -650.97 PRESSAVG: 45857000 9.75182 7.76798 79.9017 7.76798 -32.8904 -42.9476 79.9017 -42.9476 40.7153 GPRESSAVG: 45857000 12.8905 5.24238 79.7533 6.43158 -32.3771 -43.5746 77.274 -43.7004 41.0542 TIMING: 45857000 CPU: 41659.3, 0.00840229/step Wall: 41659.3, 0.0084023/step, 9.66964 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45857000 1899.2044 10237.7779 6864.3384 80.4933 -67461.2006 -841.5118 0.0000 0.0000 21968.2569 -27252.6416 310.4445 -49220.8985 -27074.7101 311.2811 -473.2417 -426.7909 311556.4685 5.8589 7.1892 PRESSURE: 45857500 -49.1451 -270.458 99.5426 -270.458 -586.941 -320.021 99.5426 -320.021 -323.512 GPRESSURE: 45857500 -63.8815 -278.461 146.085 -299.248 -461.611 -180.814 116.712 -360.534 -330.373 PRESSAVG: 45857500 2.3947 3.72451 -27.4477 3.72451 -41.942 25.3014 -27.4477 25.3014 -20.2499 GPRESSAVG: 45857500 0.765374 6.02317 -27.7361 4.46424 -39.2064 26.8181 -26.1699 26.0647 -21.1303 TIMING: 45857500 CPU: 41663.5, 0.00832364/step Wall: 41663.5, 0.00832364/step, 9.57797 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45857500 1854.7383 10348.1418 6824.4903 80.0467 -67813.0242 -586.6866 0.0000 0.0000 21763.1170 -27529.1767 307.5456 -49292.2937 -27351.6840 310.0203 -319.8661 -285.2885 311136.8905 -19.9324 -19.8571 LDB: ============= START OF LOAD BALANCING ============== 41669.1 LDB: ============== END OF LOAD BALANCING =============== 41669.1 LDB: =============== DONE WITH MIGRATION ================ 41669.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41669.4 LDB: Largest compute 2936 load 0.036668 is 12.3% of average load 0.297748 LDB: Average compute 0.010236 is 3.4% of average load 0.297748 LDB: TIME 41669.4 LOAD: AVG 0.297748 MAX 0.318843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41669.4 LOAD: AVG 0.297748 MAX 0.318843 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41669.4 LOAD: AVG 0.297748 MAX 0.313497 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41669.4 LDB: =============== DONE WITH MIGRATION ================ 41669.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45858000 -636.071 -68.3894 385.027 -68.3894 -262.329 18.2648 385.027 18.2648 -310.559 GPRESSURE: 45858000 -683.865 56.7655 395.185 24.6058 -174.416 -53.4805 232.795 -146.283 -287.571 PRESSAVG: 45858000 -8.09808 -8.37771 24.3451 -8.37771 -33.3656 9.80153 24.3451 9.80153 18.5482 GPRESSAVG: 45858000 -8.06407 -6.96562 25.4269 -8.73907 -32.5012 9.57546 23.5187 9.46199 17.5357 TIMING: 45858000 CPU: 41667.7, 0.00837689/step Wall: 41667.7, 0.00837689/step, 9.63807 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45858000 1885.3046 10357.9175 6895.1632 93.8092 -67854.8700 -636.9661 0.0000 0.0000 21836.9023 -27422.7393 308.5883 -49259.6416 -27249.9843 309.5433 -402.9863 -381.9508 311372.2289 -7.6385 -7.6765 PRESSURE: 45858500 362.469 123.37 802.941 123.37 521.792 -86.1498 802.941 -86.1498 26.8916 GPRESSURE: 45858500 426.212 -142.871 733.018 241.894 595.531 -133.154 604.235 -105.708 -18.1407 PRESSAVG: 45858500 53.7963 -37.2405 -45.8376 -37.2405 -38.8241 31.0638 -45.8376 31.0638 -40.662 GPRESSAVG: 45858500 56.6053 -36.3663 -46.3202 -36.7638 -41.5918 28.5759 -42.7257 29.7832 -39.8416 TIMING: 45858500 CPU: 41671.9, 0.00845769/step Wall: 41671.9, 0.00845769/step, 9.72987 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45858500 1875.9808 10279.6355 6955.2229 73.8264 -67972.9524 -589.1440 0.0000 0.0000 21975.0119 -27402.4190 310.5400 -49377.4309 -27225.9910 309.1393 303.7175 334.5341 309705.2818 -8.5633 -8.2760 PRESSURE: 45859000 -367.755 -167.044 -28.0271 -167.044 -632.964 -81.5904 -28.0271 -81.5904 -596.262 GPRESSURE: 45859000 -436.187 -140.579 -107.389 -283.589 -586.91 -44.4311 -58.8025 -54.4428 -587.488 PRESSAVG: 45859000 -53.8446 22.7988 7.33225 22.7988 -35.1955 -64.9902 7.33225 -64.9902 -11.7344 GPRESSAVG: 45859000 -53.4876 24.08 6.06643 21.3349 -35.1668 -64.501 7.12434 -62.44 -11.636 TIMING: 45859000 CPU: 41676.1, 0.00841932/step Wall: 41676.1, 0.00841931/step, 9.68455 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45859000 1888.4093 10331.3201 6920.3934 75.1772 -67829.1847 -660.4742 0.0000 0.0000 22021.5004 -27252.8586 311.1969 -49274.3589 -27081.1714 309.6146 -532.3270 -536.8614 311955.5198 -33.5915 -33.4301 PRESSURE: 45859500 -154.462 106.319 -557.784 106.319 -356.555 -195.961 -557.784 -195.961 -122.975 GPRESSURE: 45859500 -237.812 131.707 -320.066 48.1673 -183.809 25.9452 -665.174 -227.144 -197.28 PRESSAVG: 45859500 25.9104 -15.5392 -70.5709 -15.5392 -70.3715 -41.3114 -70.5709 -41.3114 -23.4494 GPRESSAVG: 45859500 25.1712 -16.029 -71.6455 -12.1473 -68.6098 -43.4993 -72.0449 -39.6157 -26.435 TIMING: 45859500 CPU: 41680.3, 0.00836875/step Wall: 41680.3, 0.00836876/step, 9.62523 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45859500 1871.6610 10350.8412 6945.7927 85.2528 -67515.7158 -680.7438 0.0000 0.0000 21974.5826 -26968.3294 310.5339 -48942.9119 -26795.9690 310.7810 -211.3310 -206.3004 312062.8728 -22.6368 -23.2912 LDB: ============= START OF LOAD BALANCING ============== 41682.5 LDB: ============== END OF LOAD BALANCING =============== 41682.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41682.5 LDB: ============= START OF LOAD BALANCING ============== 41682.9 LDB: Largest compute 2936 load 0.040990 is 13.8% of average load 0.297458 LDB: Average compute 0.010221 is 3.4% of average load 0.297458 LDB: TIME 41682.9 LOAD: AVG 0.297458 MAX 0.323767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41682.9 LOAD: AVG 0.297458 MAX 0.323767 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41682.9 LOAD: AVG 0.297458 MAX 0.313764 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41682.9 LDB: =============== DONE WITH MIGRATION ================ 41682.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45860000 WRITING COORDINATES TO RESTART FILE AT STEP 45860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45860000 370.134 -33.4324 -146.017 -33.4324 -339.728 307.822 -146.017 307.822 265.791 GPRESSURE: 45860000 375.128 -183.354 -101.101 44.6199 -308.719 282.677 -41.2787 220.023 245.15 PRESSAVG: 45860000 20.1902 -1.44456 -46.2282 -1.44456 -62.6971 12.3712 -46.2282 12.3712 16.43 GPRESSAVG: 45860000 20.0746 -3.22058 -46.8545 0.274201 -61.9511 12.1522 -43.6484 13.9479 16.2104 TIMING: 45860000 CPU: 41684.6, 0.00864838/step Wall: 41684.6, 0.00864838/step, 9.94564 hours remaining, 3851.671875 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: 45860000 1898.5069 10378.9481 6905.9183 89.3745 -67672.0556 -675.0228 0.0000 0.0000 22037.7294 -27036.6011 311.4263 -49074.3305 -26872.9073 311.1550 98.7324 103.8532 311229.1592 -8.6923 -8.5554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45860000 PRESSURE: 45860500 229.58 -6.24318 176.751 -6.24318 -193.094 126.151 176.751 126.151 -242.455 GPRESSURE: 45860500 261.567 -59.3976 195.743 195 -256.944 64.6291 331.613 167.362 -202.673 PRESSAVG: 45860500 72.763 -14.071 -52.6413 -14.071 -64.1029 -66.7837 -52.6413 -66.7837 -3.48817 GPRESSAVG: 45860500 74.5784 -13.4788 -51.1627 -15.0957 -64.5541 -66.5809 -53.6351 -65.0172 -2.45776 TIMING: 45860500 CPU: 41688.8, 0.0083647/step Wall: 41688.8, 0.0083647/step, 9.61824 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45860500 1848.7731 10254.5863 6903.2723 70.6969 -68038.7974 -564.1019 0.0000 0.0000 22187.4584 -27338.1123 313.5422 -49525.5706 -27157.9241 310.6195 -68.6565 -66.0165 310236.6596 1.7240 2.5222 PRESSURE: 45861000 -631.561 116.208 168.301 116.208 -578.068 235.696 168.301 235.696 289.372 GPRESSURE: 45861000 -580.014 282.62 203.492 263.959 -557.647 329.65 133.98 284.807 233.819 PRESSAVG: 45861000 68.1678 -24.4831 -77.9069 -24.4831 -33.5936 9.79158 -77.9069 9.79158 -23.2711 GPRESSAVG: 45861000 66.7551 -22.6959 -77.4755 -24.1971 -33.6611 10.0319 -80.4953 6.61904 -24.12 TIMING: 45861000 CPU: 41693, 0.00838434/step Wall: 41693, 0.00838434/step, 9.63967 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45861000 1861.7119 10306.5937 6885.4748 73.4730 -67802.1351 -644.2264 0.0000 0.0000 21910.4626 -27408.6455 309.6278 -49319.1081 -27237.6124 309.9674 -306.7522 -301.2807 309933.6055 3.7677 2.9913 LDB: ============= START OF LOAD BALANCING ============== 41696.1 LDB: ============== END OF LOAD BALANCING =============== 41696.1 LDB: =============== DONE WITH MIGRATION ================ 41696.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41696.4 LDB: Largest compute 952 load 0.039172 is 13.1% of average load 0.298830 LDB: Average compute 0.010253 is 3.4% of average load 0.298830 LDB: TIME 41696.4 LOAD: AVG 0.29883 MAX 0.324651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41696.4 LOAD: AVG 0.29883 MAX 0.324651 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41696.4 LOAD: AVG 0.29883 MAX 0.314482 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41696.4 LDB: =============== DONE WITH MIGRATION ================ 41696.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45861500 -134.91 324.479 -330.879 324.479 -104.074 -429.598 -330.879 -429.598 81.1135 GPRESSURE: 45861500 -169.018 280.497 -208.014 199.023 -229.97 -266.287 -206.136 -329.268 302.509 PRESSAVG: 45861500 -11.993 -3.45605 30.2467 -3.45605 -36.7637 -15.6005 30.2467 -15.6005 -2.95334 GPRESSAVG: 45861500 -13.999 -5.9836 28.4911 -4.43975 -36.2122 -16.8655 31.6022 -14.5324 -1.63851 TIMING: 45861500 CPU: 41697.2, 0.0084239/step Wall: 41697.2, 0.0084239/step, 9.68398 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45861500 1874.7962 10149.4856 6847.6100 81.3997 -67688.7697 -628.4572 0.0000 0.0000 21954.3471 -27409.5883 310.2480 -49363.9354 -27234.0592 309.0661 -52.6235 -32.1596 311077.1471 -17.2367 -17.2832 PRESSURE: 45862000 389.313 185.499 49.2671 185.499 -4.22147 134.163 49.2671 134.163 338.283 GPRESSURE: 45862000 361.813 298.841 112.831 152.857 25.4534 172.109 55.0431 -54.5371 373.313 PRESSAVG: 45862000 33.1734 0.202133 40.3968 0.202133 -21.9101 33.6818 40.3968 33.6818 -32.9161 GPRESSAVG: 45862000 34.008 2.38966 39.7628 -1.15781 -22.7515 34.4313 41.7866 34.9486 -34.0219 TIMING: 45862000 CPU: 41701.4, 0.00835273/step Wall: 41701.4, 0.00835273/step, 9.601 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45862000 1831.2423 10392.4986 6832.6280 85.1929 -68013.6166 -523.3931 0.0000 0.0000 21817.8459 -27577.6018 308.3190 -49395.4478 -27396.8603 309.6274 241.1248 253.5266 311067.0946 -7.2176 -7.5885 PRESSURE: 45862500 -260.131 -213.971 -8.76515 -213.971 123.745 -194.129 -8.76515 -194.129 -103.219 GPRESSURE: 45862500 -280.256 -232.425 -6.36472 -278.61 163.524 -192.46 -0.878757 -184.195 -84.5866 PRESSAVG: 45862500 -43.3529 -106.867 33.7848 -106.867 -8.64327 1.46065 33.7848 1.46065 -1.52259 GPRESSAVG: 45862500 -42.8574 -108.24 32.9226 -106.106 -9.83006 1.61004 33.5902 2.02181 -3.25242 TIMING: 45862500 CPU: 41705.6, 0.0084208/step Wall: 41705.6, 0.0084208/step, 9.67807 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45862500 1818.3564 10441.0202 6891.0672 77.1679 -67744.5902 -632.5154 0.0000 0.0000 21876.8959 -27272.5980 309.1535 -49149.4939 -27103.7180 309.6302 -79.8683 -67.1063 310641.6055 -17.8396 -18.6466 LDB: ============= START OF LOAD BALANCING ============== 41709.5 LDB: ============== END OF LOAD BALANCING =============== 41709.5 LDB: =============== DONE WITH MIGRATION ================ 41709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41709.9 LDB: Largest compute 952 load 0.039324 is 13.2% of average load 0.298304 LDB: Average compute 0.010258 is 3.4% of average load 0.298304 LDB: TIME 41709.9 LOAD: AVG 0.298304 MAX 0.320837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41709.9 LOAD: AVG 0.298304 MAX 0.320837 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41709.9 LOAD: AVG 0.298304 MAX 0.314245 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41709.9 LDB: =============== DONE WITH MIGRATION ================ 41709.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45863000 -131.135 -167.786 291.955 -167.786 -287.556 174.797 291.955 174.797 150.121 GPRESSURE: 45863000 -214.403 -179.513 352.918 -66.0098 -239.71 185.398 382.835 281.884 242.768 PRESSAVG: 45863000 -19.4274 -48.5854 -40.233 -48.5854 15.0463 47.4172 -40.233 47.4172 19.3551 GPRESSAVG: 45863000 -18.6429 -48.2606 -40.6638 -49.4355 14.0734 46.2309 -37.257 46.6482 19.6193 TIMING: 45863000 CPU: 41709.8, 0.00842142/step Wall: 41709.8, 0.00842142/step, 9.67762 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45863000 1818.0697 10296.5661 6899.1341 79.1641 -67902.0041 -654.6015 0.0000 0.0000 22048.0881 -27415.5834 311.5727 -49463.6715 -27240.6113 309.8444 -89.5233 -70.4483 310955.2722 4.9913 5.0166 PRESSURE: 45863500 128.419 -118.344 -111.826 -118.344 697.029 -66.5919 -111.826 -66.5919 459.974 GPRESSURE: 45863500 201.489 -89.6356 -78.2103 -193.227 659.374 171.517 -81.7279 -87.2448 493.013 PRESSAVG: 45863500 -5.60487 25.9458 -20.1665 25.9458 18.8198 31.1137 -20.1665 31.1137 7.77738 GPRESSAVG: 45863500 -6.49569 26.4354 -19.0377 25.1869 18.4506 31.9553 -20.0725 31.7877 9.10241 TIMING: 45863500 CPU: 41714, 0.00835966/step Wall: 41714, 0.00835966/step, 9.60548 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45863500 1866.5700 10279.5603 6897.3469 71.0288 -67937.6401 -662.8292 0.0000 0.0000 21929.6499 -27556.3135 309.8990 -49485.9633 -27382.8198 308.8913 428.4739 451.2922 311254.7390 6.9974 7.0191 PRESSURE: 45864000 -307.307 -170.15 -77.499 -170.15 -389.04 13.9189 -77.499 13.9189 -335.275 GPRESSURE: 45864000 -188.902 -188.838 -162.416 -109.554 -529.301 17.3476 101.17 21.8195 -273.721 PRESSAVG: 45864000 -32.92 -78.5033 -22.14 -78.5033 28.1107 -9.86413 -22.14 -9.86413 9.87767 GPRESSAVG: 45864000 -30.7144 -78.2091 -24.4988 -79.9762 26.4312 -8.22441 -22.9621 -11.7131 10.2508 TIMING: 45864000 CPU: 41718.2, 0.00837256/step Wall: 41718.2, 0.00837256/step, 9.61914 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45864000 1896.6804 10311.0734 6911.8656 75.5397 -67792.8818 -823.5248 0.0000 0.0000 22130.0141 -27291.2333 312.7304 -49421.2475 -27116.7324 309.5974 -343.8738 -330.6411 311724.6865 1.6894 1.9892 LDB: ============= START OF LOAD BALANCING ============== 41722.9 LDB: ============== END OF LOAD BALANCING =============== 41722.9 LDB: =============== DONE WITH MIGRATION ================ 41722.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41723.3 LDB: Largest compute 952 load 0.039008 is 13.1% of average load 0.297380 LDB: Average compute 0.010206 is 3.4% of average load 0.297380 LDB: TIME 41723.3 LOAD: AVG 0.29738 MAX 0.320585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41723.3 LOAD: AVG 0.29738 MAX 0.320585 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41723.3 LOAD: AVG 0.29738 MAX 0.31329 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41723.3 LDB: =============== DONE WITH MIGRATION ================ 41723.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45864500 -600.561 55.1714 -232.821 55.1714 -22.5657 -181.197 -232.821 -181.197 982.106 GPRESSURE: 45864500 -513.711 74.8345 -93.7139 27.6565 -28.7143 -241.98 -292.442 -198.464 990.587 PRESSAVG: 45864500 13.4058 48.6348 -52.8509 48.6348 17.443 30.6595 -52.8509 30.6595 24.0152 GPRESSAVG: 45864500 15.1839 48.9819 -50.2904 47.7476 18.8145 31.9301 -54.0713 32.3192 23.5539 TIMING: 45864500 CPU: 41722.4, 0.00840616/step Wall: 41722.4, 0.00840615/step, 9.65657 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45864500 1898.5595 10383.5488 6858.8002 86.1639 -67741.1170 -677.5462 0.0000 0.0000 21945.7502 -27245.8405 310.1265 -49191.5907 -27077.0499 310.6633 119.6597 149.3871 311227.2689 18.2880 19.1841 WRITING COORDINATES TO DCD FILE AT STEP 45865000 WRITING COORDINATES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45865000 279.312 -137.846 229.389 -137.846 -182.063 86.5967 229.389 86.5967 -730.578 GPRESSURE: 45865000 352.388 -38.1548 322.415 -201.359 -256.192 287.766 48.2224 53.2265 -692.639 PRESSAVG: 45865000 -27.7813 45.2382 27.541 45.2382 24.8843 -27.1047 27.541 -27.1047 -16.4616 GPRESSAVG: 45865000 -27.1525 45.764 26.0518 43.7848 24.7965 -29.1847 28.9318 -26.7182 -14.5988 TIMING: 45865000 CPU: 41726.6, 0.00838246/step Wall: 41726.6, 0.00838246/step, 9.62818 hours remaining, 3851.671875 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: 45865000 1896.0320 10204.9346 6860.4284 87.2911 -67660.0887 -568.0659 0.0000 0.0000 21864.4312 -27315.0372 308.9773 -49179.4684 -27153.9234 309.9948 -211.1097 -198.8141 311109.2906 -6.4529 -5.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45865000 PRESSURE: 45865500 -323.388 -473.535 -290.881 -473.535 139.62 256.652 -290.881 256.652 -189.737 GPRESSURE: 45865500 -298.264 -449.224 -148.24 -259.215 31.8166 179.402 -299.522 129.353 -110.579 PRESSAVG: 45865500 -31.4195 29.8131 -0.928685 29.8131 10.4776 -19.1845 -0.928685 -19.1845 -22.6513 GPRESSAVG: 45865500 -29.8828 30.9843 -1.54039 30.925 10.8583 -19.4467 -1.13629 -18.3041 -22.8108 TIMING: 45865500 CPU: 41730.8, 0.00839823/step Wall: 41730.8, 0.00839823/step, 9.64514 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45865500 1841.5206 10277.8715 6877.4051 76.3899 -67720.7668 -709.1495 0.0000 0.0000 21876.5197 -27480.2096 309.1481 -49356.7293 -27307.9872 309.7859 -124.5017 -125.6754 311111.2050 -14.5311 -13.9451 LDB: ============= START OF LOAD BALANCING ============== 41736.4 LDB: ============== END OF LOAD BALANCING =============== 41736.4 LDB: =============== DONE WITH MIGRATION ================ 41736.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41736.7 LDB: Largest compute 952 load 0.040623 is 13.6% of average load 0.298825 LDB: Average compute 0.010258 is 3.4% of average load 0.298825 LDB: TIME 41736.7 LOAD: AVG 0.298825 MAX 0.322186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41736.7 LOAD: AVG 0.298825 MAX 0.322186 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41736.7 LOAD: AVG 0.298825 MAX 0.31507 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41736.7 LDB: =============== DONE WITH MIGRATION ================ 41736.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45866000 41.5922 5.52874 -534.394 5.52874 208.103 70.879 -534.394 70.879 74.0675 GPRESSURE: 45866000 50.8473 164.879 -591.706 83.3032 78.8016 -61.2742 -313.807 120.551 238.159 PRESSAVG: 45866000 -6.29096 31.4404 -48.2369 31.4404 40.0482 -55.3455 -48.2369 -55.3455 -32.4116 GPRESSAVG: 45866000 -5.36285 27.9109 -49.0145 32.8068 39.8574 -56.7061 -46.0714 -53.4655 -30.6228 TIMING: 45866000 CPU: 41735, 0.00839892/step Wall: 41735, 0.00839891/step, 9.64475 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45866000 1876.4088 10314.4959 6863.7471 95.5102 -67912.0063 -687.6174 0.0000 0.0000 21920.5243 -27528.9374 309.7700 -49449.4617 -27368.1909 309.1733 107.9208 122.6028 309433.2328 0.4485 1.2906 PRESSURE: 45866500 -265.409 -94.0454 224.476 -94.0454 -91.7477 -453.518 224.476 -453.518 -417.696 GPRESSURE: 45866500 -381.429 -19.7801 120.521 65.0868 8.79789 -542.562 61.1336 -322.359 -283.411 PRESSAVG: 45866500 74.2651 30.7436 -19.6199 30.7436 -59.2723 -55.5407 -19.6199 -55.5407 -9.95965 GPRESSAVG: 45866500 74.2646 31.0167 -19.6513 31.4939 -60.1645 -54.0575 -19.6879 -55.3066 -9.03976 TIMING: 45866500 CPU: 41739.2, 0.0084037/step Wall: 41739.2, 0.0084037/step, 9.64908 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45866500 1857.0686 10356.1404 6833.7385 84.4767 -67555.9372 -797.2409 0.0000 0.0000 21759.0443 -27462.7095 307.4880 -49221.7538 -27290.6030 308.5309 -258.2843 -218.6807 311473.3071 1.6777 1.6868 PRESSURE: 45867000 -117.821 124.065 153.187 124.065 -609.2 -187.217 153.187 -187.217 -574.237 GPRESSURE: 45867000 22.7816 68.4049 134.716 -2.81599 -453.075 -126.705 60.944 -142.895 -834.251 PRESSAVG: 45867000 18.215 23.7404 -5.50676 23.7404 -19.8316 45.1971 -5.50676 45.1971 2.10342 GPRESSAVG: 45867000 18.7559 25.4216 -4.40699 24.6826 -19.1862 46.0417 -8.74539 44.2997 1.41233 TIMING: 45867000 CPU: 41743.4, 0.00844936/step Wall: 41743.4, 0.00844936/step, 9.70033 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45867000 1893.5417 10265.4789 6859.4616 89.6183 -67688.8445 -787.0722 0.0000 0.0000 21938.1155 -27429.7006 310.0186 -49367.8162 -27256.1999 308.7168 -433.7529 -421.5149 311866.4183 0.1623 0.3273 PRESSURE: 45867500 -99.1859 182.805 216.857 182.805 375.87 -300.753 216.857 -300.753 -838.946 GPRESSURE: 45867500 17.7224 10.6836 63.9089 25.6492 292.488 -266.715 217.938 -176.292 -786.639 PRESSAVG: 45867500 -72.8127 47.8588 -34.2014 47.8588 20.3146 46.3424 -34.2014 46.3424 6.59418 GPRESSAVG: 45867500 -73.5312 47.5878 -36.0922 50.1502 19.6122 46.8667 -33.9381 44.8731 6.25669 TIMING: 45867500 CPU: 41747.6, 0.00837617/step Wall: 41747.6, 0.00837617/step, 9.61514 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45867500 1862.1500 10397.8870 6915.3096 79.2410 -67857.3016 -641.4157 0.0000 0.0000 21932.8409 -27311.2888 309.9440 -49244.1297 -27139.6941 309.9174 -187.4209 -158.8096 311708.4025 -15.3013 -15.8874 LDB: ============= START OF LOAD BALANCING ============== 41749.8 LDB: ============== END OF LOAD BALANCING =============== 41749.8 LDB: =============== DONE WITH MIGRATION ================ 41749.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41750.2 LDB: Largest compute 2951 load 0.037171 is 12.5% of average load 0.297294 LDB: Average compute 0.010196 is 3.4% of average load 0.297294 LDB: TIME 41750.2 LOAD: AVG 0.297294 MAX 0.317569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41750.2 LOAD: AVG 0.297294 MAX 0.317569 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41750.2 LOAD: AVG 0.297294 MAX 0.31324 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41750.2 LDB: =============== DONE WITH MIGRATION ================ 41750.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45868000 -552.98 -87.3192 1.61335 -87.3192 -287.155 127.775 1.61335 127.775 -140.734 GPRESSURE: 45868000 -699.113 -81.9848 -81.1697 -71.0755 -248.932 -63.4556 4.11994 15.8092 -43.1266 PRESSAVG: 45868000 35.8769 -13.5936 4.91188 -13.5936 -4.51883 49.142 4.91188 49.142 7.32537 GPRESSAVG: 45868000 36.0479 -15.0091 6.09782 -11.648 -6.611 47.0654 4.62805 48.1603 7.91713 TIMING: 45868000 CPU: 41751.8, 0.00839604/step Wall: 41751.8, 0.00839604/step, 9.63678 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45868000 1888.1946 10342.1790 6918.9350 78.1361 -67705.9082 -682.8608 0.0000 0.0000 21827.9200 -27333.4043 308.4614 -49161.3243 -27162.3085 310.2939 -326.9564 -330.3907 311416.2704 12.8945 12.4514 PRESSURE: 45868500 213.934 42.9999 146.079 42.9999 442.58 -353.894 146.079 -353.894 443.306 GPRESSURE: 45868500 162.473 46.6089 34.4813 -29.8653 398.289 -224.39 231.972 -328.482 549.268 PRESSAVG: 45868500 -71.668 -23.3525 -69.6462 -23.3525 77.824 -25.17 -69.6462 -25.17 15.0371 GPRESSAVG: 45868500 -71.6312 -21.9588 -71.4839 -24.7801 75.2966 -23.4817 -71.53 -25.3771 15.4529 TIMING: 45868500 CPU: 41756, 0.00842155/step Wall: 41756, 0.00842155/step, 9.6649 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45868500 1900.7164 10359.4366 6888.7162 84.7541 -67824.4500 -455.5282 0.0000 0.0000 21764.8644 -27281.4905 307.5703 -49046.3549 -27115.4396 309.2902 366.6068 370.0099 311611.3777 7.0644 6.3728 PRESSURE: 45869000 70.8051 180.487 -40.5075 180.487 173.588 350.843 -40.5075 350.843 55.318 GPRESSURE: 45869000 61.6179 312.97 -167.942 61.8354 217.346 448.697 -100.976 282.575 119.206 PRESSAVG: 45869000 -86.0602 -33.1485 -15.785 -33.1485 5.80829 70.633 -15.785 70.633 -5.19123 GPRESSAVG: 45869000 -86.3497 -34.0582 -15.8392 -30.1887 5.5142 71.9273 -16.9094 70.5162 -5.07984 TIMING: 45869000 CPU: 41760.2, 0.00845679/step Wall: 41760.2, 0.00845679/step, 9.70416 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45869000 1907.3467 10199.8422 6929.9016 87.2241 -67953.1785 -569.7159 0.0000 0.0000 22020.6741 -27377.9058 311.1853 -49398.5798 -27204.0274 310.0460 99.9037 132.7233 312262.2056 -28.4810 -28.6384 LDB: ============= START OF LOAD BALANCING ============== 41763.3 LDB: ============== END OF LOAD BALANCING =============== 41763.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41763.3 LDB: ============= START OF LOAD BALANCING ============== 41763.6 LDB: Largest compute 3228 load 0.038158 is 12.8% of average load 0.297034 LDB: Average compute 0.010181 is 3.4% of average load 0.297034 LDB: TIME 41763.6 LOAD: AVG 0.297034 MAX 0.320583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41763.6 LOAD: AVG 0.297034 MAX 0.320583 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41763.6 LOAD: AVG 0.297034 MAX 0.312743 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41763.7 LDB: =============== DONE WITH MIGRATION ================ 41763.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45869500 -91.7644 -270.005 -218.327 -270.005 -313.395 17.7819 -218.327 17.7819 263.702 GPRESSURE: 45869500 -73.7292 -253.895 -116.994 -311.099 -243.575 3.20378 -238.118 17.6586 222.832 PRESSAVG: 45869500 -87.2203 -22.0126 -7.06586 -22.0126 62.9504 8.04094 -7.06586 8.04094 -17.6247 GPRESSAVG: 45869500 -86.4358 -21.6943 -8.39603 -24.669 62.2699 6.97895 -4.93797 4.71361 -17.5284 TIMING: 45869500 CPU: 41764.4, 0.00842837/step Wall: 41764.4, 0.00842837/step, 9.67038 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45869500 1814.7166 10586.0969 6892.0037 85.6605 -67752.4786 -572.7314 0.0000 0.0000 21991.4623 -26955.2701 310.7725 -48946.7325 -26779.5160 310.6076 -47.1526 -31.4907 310570.0978 -13.9649 -13.8981 WRITING COORDINATES TO DCD FILE AT STEP 45870000 WRITING COORDINATES TO RESTART FILE AT STEP 45870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45870000 -588.455 -76.4054 141.274 -76.4054 -39.0066 -117.92 141.274 -117.92 247.665 GPRESSURE: 45870000 -578.582 -36.9698 92.0978 -5.33467 154.431 -146.079 264.415 -100.018 204.478 PRESSAVG: 45870000 -66.2914 -35.568 -1.29716 -35.568 5.11993 17.3661 -1.29716 17.3661 5.95394 GPRESSAVG: 45870000 -66.3236 -34.7578 0.0548284 -33.467 3.16897 15.9449 -1.7465 16.269 4.57116 TIMING: 45870000 CPU: 41768.7, 0.00842123/step Wall: 41768.7, 0.00842123/step, 9.66102 hours remaining, 3851.671875 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: 45870000 1889.4942 10308.5859 6817.8031 78.2851 -67693.0752 -616.6854 0.0000 0.0000 22016.3437 -27199.2486 311.1241 -49215.5923 -27020.6276 311.5160 -126.5988 -73.2246 310587.2314 -18.4058 -19.5278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45870000 PRESSURE: 45870500 199.524 -36.8477 -147.818 -36.8477 -93.1002 -487.74 -147.818 -487.74 -82.4544 GPRESSURE: 45870500 131.446 45.8321 -164.667 9.57421 -15.0573 -364.72 -345.743 -401.559 -2.15288 PRESSAVG: 45870500 -23.2161 22.2684 34.7451 22.2684 63.12 53.7168 34.7451 53.7168 -2.51327 GPRESSAVG: 45870500 -22.6342 22.9461 33.2505 21.0131 61.4425 50.8853 36.1774 56.5383 -3.67361 TIMING: 45870500 CPU: 41772.8, 0.00835385/step Wall: 41772.8, 0.00835385/step, 9.58257 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45870500 1881.5126 10290.8622 6903.9916 93.3460 -67839.2454 -565.7219 0.0000 0.0000 22023.0006 -27212.2543 311.2181 -49235.2549 -27033.0451 310.9700 7.9897 38.0788 310944.8284 12.4635 11.7116 LDB: ============= START OF LOAD BALANCING ============== 41776.7 LDB: ============== END OF LOAD BALANCING =============== 41776.7 LDB: =============== DONE WITH MIGRATION ================ 41776.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41777.1 LDB: Largest compute 754 load 0.038493 is 13.0% of average load 0.296852 LDB: Average compute 0.010210 is 3.4% of average load 0.296852 LDB: TIME 41777.1 LOAD: AVG 0.296852 MAX 0.323944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41777.1 LOAD: AVG 0.296852 MAX 0.323944 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41777.1 LOAD: AVG 0.296852 MAX 0.313107 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41777.1 LDB: =============== DONE WITH MIGRATION ================ 41777.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45871000 -17.7343 70.2826 -27.4299 70.2826 -141.588 215.61 -27.4299 215.61 -280.259 GPRESSURE: 45871000 -184.227 54.0765 186.585 25.7057 82.1599 173.487 -250.166 146.371 -341.508 PRESSAVG: 45871000 45.7438 26.0775 -12.627 26.0775 -8.87383 37.4154 -12.627 37.4154 15.0986 GPRESSAVG: 45871000 46.7365 24.3517 -12.1908 24.6532 -9.88595 38.0954 -12.9961 33.8467 14.7432 TIMING: 45871000 CPU: 41777, 0.00840097/step Wall: 41777, 0.00840097/step, 9.63544 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45871000 1851.1508 10322.0067 6912.1969 86.9431 -67598.5849 -773.0179 0.0000 0.0000 22079.1179 -27120.1873 312.0112 -49199.3053 -26934.5733 310.1174 -146.5271 -147.8585 310937.0800 17.3229 17.1979 PRESSURE: 45871500 26.2846 402.086 -1.0593 402.086 -306.464 -165.679 -1.0593 -165.679 -354.89 GPRESSURE: 45871500 -93.5385 300.067 -83.8009 319.087 -197.102 -156.614 78.464 41.3435 -335.348 PRESSAVG: 45871500 19.9455 2.70654 25.7486 2.70654 4.33698 6.94744 25.7486 6.94744 33.5011 GPRESSAVG: 45871500 18.3169 4.35706 25.3957 2.69064 3.18658 6.54661 25.2685 6.46697 35.7528 TIMING: 45871500 CPU: 41781.2, 0.00837429/step Wall: 41781.2, 0.00837429/step, 9.60368 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45871500 1823.0605 10330.3534 6881.0413 90.0288 -68069.9890 -328.3553 0.0000 0.0000 21988.7504 -27285.1099 310.7341 -49273.8604 -27115.9988 310.1798 -211.6896 -208.6628 311603.0001 19.2612 19.0854 PRESSURE: 45872000 -90.3446 -501.11 -13.8211 -501.11 214.592 -19.74 -13.8211 -19.74 -230.636 GPRESSURE: 45872000 3.50234 -396.418 220.802 -225.56 175.1 -120.311 -254.143 -132.229 -278.341 PRESSAVG: 45872000 -6.97945 13.9094 -6.80063 13.9094 23.877 32.9452 -6.80063 32.9452 24.9831 GPRESSAVG: 45872000 -7.19515 12.1419 -5.96554 13.9703 25.9411 32.1826 -7.70508 34.2317 23.615 TIMING: 45872000 CPU: 41785.4, 0.00840522/step Wall: 41785.4, 0.00840522/step, 9.63799 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45872000 1859.8255 10426.2784 6877.7408 92.5118 -67513.8128 -658.9790 0.0000 0.0000 21860.8815 -27055.5537 308.9272 -48916.4353 -26886.4760 310.1665 -35.4628 -33.2463 312405.5410 13.9602 14.1203 LDB: ============= START OF LOAD BALANCING ============== 41790.2 LDB: ============== END OF LOAD BALANCING =============== 41790.2 LDB: =============== DONE WITH MIGRATION ================ 41790.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41790.5 LDB: Largest compute 140 load 0.038485 is 13.0% of average load 0.296662 LDB: Average compute 0.010187 is 3.4% of average load 0.296662 LDB: TIME 41790.5 LOAD: AVG 0.296662 MAX 0.323514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41790.5 LOAD: AVG 0.296662 MAX 0.323514 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41790.5 LOAD: AVG 0.296662 MAX 0.312824 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41790.5 LDB: =============== DONE WITH MIGRATION ================ 41790.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45872500 7.06616 -189.053 262.607 -189.053 -143.496 289.141 262.607 289.141 -326.125 GPRESSURE: 45872500 -105.926 -82.5915 285.7 -86.633 7.79236 198.416 103.047 199.202 -370.702 PRESSAVG: 45872500 -27.2978 -58.3524 5.08954 -58.3524 15.5609 -41.689 5.08954 -41.689 -33.1121 GPRESSAVG: 45872500 -28.23 -59.1662 6.8357 -57.711 17.7623 -42.9282 5.94817 -41.4488 -33.2742 TIMING: 45872500 CPU: 41789.6, 0.00840101/step Wall: 41789.6, 0.00840101/step, 9.63199 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45872500 1849.1004 10259.0256 6872.9462 82.7059 -67321.3773 -861.5680 0.0000 0.0000 22044.8442 -27074.3231 311.5268 -49119.1673 -26904.1367 310.1515 -154.1850 -156.2787 311536.6134 -14.9497 -14.5806 PRESSURE: 45873000 402.788 66.7574 17.4311 66.7574 331.865 -196.564 17.4311 -196.564 -404.113 GPRESSURE: 45873000 357.269 -103.854 -69.9863 -118.818 292.402 -83.9462 135.57 -416.638 -236.583 PRESSAVG: 45873000 4.29963 0.717142 -38.0879 0.717142 4.86804 54.8086 -38.0879 54.8086 -5.72166 GPRESSAVG: 45873000 4.32778 -0.603184 -39.0701 0.891728 4.87791 53.9498 -37.2676 55.6396 -5.74121 TIMING: 45873000 CPU: 41793.8, 0.00837699/step Wall: 41793.8, 0.00837699/step, 9.60329 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45873000 1882.1444 10434.2824 6933.2061 90.8826 -67760.6715 -543.1722 0.0000 0.0000 21857.1372 -27106.1910 308.8742 -48963.3281 -26930.9047 310.2629 110.1801 137.6958 311634.8573 1.1487 1.1548 PRESSURE: 45873500 -463.092 6.80187 28.4647 6.80187 -94.7541 178.654 28.4647 178.654 -4.94829 GPRESSURE: 45873500 -451.294 183.413 222.998 -58.6061 -12.959 95.6537 -7.98291 263.628 19.2543 PRESSAVG: 45873500 -66.5852 -13.1174 8.43986 -13.1174 29.2331 49.448 8.43986 49.448 -11.763 GPRESSAVG: 45873500 -66.5929 -13.527 8.4271 -14.7491 30.2187 47.9109 6.58634 50.3647 -10.8515 TIMING: 45873500 CPU: 41798, 0.00844087/step Wall: 41798, 0.00844087/step, 9.67534 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45873500 1902.6520 10269.9373 6940.7506 91.4203 -67382.3841 -728.7973 0.0000 0.0000 21857.3635 -27049.0578 308.8774 -48906.4213 -26881.3956 310.7543 -187.5981 -148.3329 312140.4155 -16.3717 -15.7419 LDB: ============= START OF LOAD BALANCING ============== 41803.6 LDB: ============== END OF LOAD BALANCING =============== 41803.6 LDB: =============== DONE WITH MIGRATION ================ 41803.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41804 LDB: Largest compute 3237 load 0.038330 is 13.0% of average load 0.295491 LDB: Average compute 0.010118 is 3.4% of average load 0.295491 LDB: TIME 41804 LOAD: AVG 0.295491 MAX 0.317278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41804 LOAD: AVG 0.295491 MAX 0.317278 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41804 LOAD: AVG 0.295491 MAX 0.311587 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41804 LDB: =============== DONE WITH MIGRATION ================ 41804 Info: useSync: 1 useProxySync: 0 PRESSURE: 45874000 -420.788 -206.345 281.134 -206.345 -256.191 147.926 281.134 147.926 60.9784 GPRESSURE: 45874000 -326.231 -243.144 152.333 -224.796 -236.984 51.1525 166.793 276.297 -24.6255 PRESSAVG: 45874000 13.7955 -71.495 -21.7111 -71.495 -15.7522 24.8748 -21.7111 24.8748 14.3544 GPRESSAVG: 45874000 13.1714 -72.5078 -20.9218 -70.3545 -16.354 26.3484 -21.4943 25.0961 14.4296 TIMING: 45874000 CPU: 41802.2, 0.00842406/step Wall: 41802.2, 0.00842406/step, 9.65491 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45874000 1904.0818 10267.9013 6863.4277 79.5409 -67606.4185 -615.4247 0.0000 0.0000 22051.8759 -27055.0157 311.6262 -49106.8916 -26878.8392 311.0363 -205.3333 -195.9469 313872.3463 4.1326 3.7490 PRESSURE: 45874500 -25.2476 230.467 82.6043 230.467 -329.375 6.61538 82.6043 6.61538 118.664 GPRESSURE: 45874500 -1.32338 276.595 77.7257 161.632 -189.839 -151.558 -133.693 -18.6949 119.744 PRESSAVG: 45874500 13.746 -22.5676 56.4128 -22.5676 -49.7283 62.881 56.4128 62.881 22.2621 GPRESSAVG: 45874500 13.8899 -23.1019 56.4773 -25.076 -49.273 63.4065 58.3576 64.1991 22.0636 TIMING: 45874500 CPU: 41806.4, 0.0083501/step Wall: 41806.4, 0.0083501/step, 9.56898 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45874500 1863.4959 10425.6800 6874.0848 76.1683 -67553.2367 -675.8375 0.0000 0.0000 21952.1112 -27037.5338 310.2164 -48989.6450 -26871.1148 310.7517 -78.6528 -23.8063 311319.0004 -4.5734 -4.4398 WRITING COORDINATES TO DCD FILE AT STEP 45875000 WRITING COORDINATES TO RESTART FILE AT STEP 45875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45875000 -675.351 -229.33 -296.615 -229.33 -480.595 -85.9655 -296.615 -85.9655 -129.143 GPRESSURE: 45875000 -598.635 -92.4205 -227.549 -166.427 -412.496 -106.214 -197.162 -166.475 -214.59 PRESSAVG: 45875000 -4.05853 -54.0534 -8.45477 -54.0534 -30.9907 64.0168 -8.45477 64.0168 10.0671 GPRESSAVG: 45875000 -4.34509 -54.2457 -7.35069 -51.5618 -31.158 63.5207 -7.56842 64.0375 10.8637 TIMING: 45875000 CPU: 41810.6, 0.00843306/step Wall: 41810.6, 0.00843306/step, 9.66289 hours remaining, 3851.671875 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: 45875000 1930.1409 10337.6140 6912.9440 96.1513 -67872.0204 -559.9357 0.0000 0.0000 21947.7552 -27207.3507 310.1548 -49155.1059 -27028.6421 310.2638 -428.3631 -408.5733 311483.5303 -8.3274 -8.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45875000 PRESSURE: 45875500 -337.457 -436.804 -50.8749 -436.804 613.861 218.737 -50.8749 218.737 -66.2989 GPRESSURE: 45875500 -23.9669 -278.172 57.692 -315.896 379.531 300.241 -80.6457 216.993 -70.5426 PRESSAVG: 45875500 17.6744 -22.7052 -56.9347 -22.7052 -19.7521 0.46879 -56.9347 0.46879 8.34831 GPRESSAVG: 45875500 18.203 -22.2463 -56.7605 -26.0265 -20.1961 1.81594 -55.8475 -2.19071 7.09235 TIMING: 45875500 CPU: 41814.8, 0.0083812/step Wall: 41814.8, 0.0083812/step, 9.60229 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45875500 1841.4276 10515.9521 6854.3103 79.5829 -67755.8319 -678.0837 0.0000 0.0000 21908.9117 -27233.7310 309.6059 -49142.6427 -27056.5729 310.7969 70.0351 95.0070 310493.7626 2.0902 1.6998 LDB: ============= START OF LOAD BALANCING ============== 41817.1 LDB: ============== END OF LOAD BALANCING =============== 41817.1 LDB: =============== DONE WITH MIGRATION ================ 41817.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41817.4 LDB: Largest compute 3228 load 0.038947 is 13.0% of average load 0.298667 LDB: Average compute 0.010232 is 3.4% of average load 0.298667 LDB: TIME 41817.4 LOAD: AVG 0.298667 MAX 0.32355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41817.4 LOAD: AVG 0.298667 MAX 0.32355 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41817.4 LOAD: AVG 0.298667 MAX 0.314985 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41817.4 LDB: =============== DONE WITH MIGRATION ================ 41817.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45876000 91.8663 -213.576 121.537 -213.576 -434.04 59.9475 121.537 59.9475 -77.4674 GPRESSURE: 45876000 205.409 8.95672 89.3261 -103.772 -499.797 79.3079 -3.02483 12.2484 -47.1406 PRESSAVG: 45876000 20.3827 -14.887 8.20947 -14.887 -15.1485 48.076 8.20947 48.076 -19.1332 GPRESSAVG: 45876000 21.0963 -16.2058 10.0171 -12.9959 -16.7133 45.265 7.35823 46.1719 -19.3193 TIMING: 45876000 CPU: 41819, 0.00842278/step Wall: 41819, 0.00842278/step, 9.64876 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45876000 1902.0233 10432.7063 6872.5935 85.9775 -67608.0227 -811.5826 0.0000 0.0000 21783.8198 -27342.4848 307.8382 -49126.3046 -27171.7330 310.1362 -139.8804 -113.8430 311616.7652 -4.6330 -4.9788 PRESSURE: 45876500 66.0277 114.854 332.637 114.854 836.361 -114.519 332.637 -114.519 633.81 GPRESSURE: 45876500 158.038 211.918 256.551 3.83703 862.94 -235.047 264.793 -329.988 626.151 PRESSAVG: 45876500 -24.4831 -50.3169 2.57999 -50.3169 35.2576 34.371 2.57999 34.371 2.30217 GPRESSAVG: 45876500 -24.0636 -50.8078 1.56451 -51.7268 34.3236 34.4341 3.4618 35.1024 1.71361 TIMING: 45876500 CPU: 41823.2, 0.00840241/step Wall: 41823.2, 0.00840241/step, 9.62426 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45876500 1895.1697 10278.2215 6900.9227 100.3372 -68040.7112 -465.9309 0.0000 0.0000 22129.8814 -27202.1094 312.7285 -49331.9908 -27025.1518 309.9391 512.0662 549.0425 309619.9923 4.3589 3.9912 PRESSURE: 45877000 -96.5187 33.0172 210.081 33.0172 -853.211 291.309 210.081 291.309 177.219 GPRESSURE: 45877000 -254.391 69.263 347.533 27.0187 -640.061 165.961 54.5178 280.554 178.455 PRESSAVG: 45877000 -24.9874 1.81177 36.6697 1.81177 0.691937 43.0638 36.6697 43.0638 -16.3894 GPRESSAVG: 45877000 -25.6344 3.33027 37.0915 2.02623 2.08829 43.0907 31.7275 42.2642 -17.9478 TIMING: 45877000 CPU: 41827.4, 0.00834579/step Wall: 41827.4, 0.00834579/step, 9.55824 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45877000 1828.5887 10436.2027 6954.5167 84.7202 -67678.4337 -768.4255 0.0000 0.0000 22057.1263 -27085.7045 311.7004 -49142.8309 -26909.7003 311.7416 -257.5037 -238.6656 313258.9308 -13.5616 -13.8313 LDB: ============= START OF LOAD BALANCING ============== 41830.5 LDB: ============== END OF LOAD BALANCING =============== 41830.5 LDB: =============== DONE WITH MIGRATION ================ 41830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41830.8 LDB: Largest compute 138 load 0.037782 is 12.8% of average load 0.296180 LDB: Average compute 0.010185 is 3.4% of average load 0.296180 LDB: TIME 41830.8 LOAD: AVG 0.29618 MAX 0.324828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41830.8 LOAD: AVG 0.29618 MAX 0.324828 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41830.8 LOAD: AVG 0.29618 MAX 0.312208 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41830.8 LDB: =============== DONE WITH MIGRATION ================ 41830.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45877500 -210.148 -132.441 -171.931 -132.441 -376.643 43.0047 -171.931 43.0047 -315.667 GPRESSURE: 45877500 -141.674 -111.852 -52.5853 -223.062 -316.788 58.9908 -117.217 303.562 -431.518 PRESSAVG: 45877500 23.9783 -12.2703 76.7894 -12.2703 -35.3569 56.9301 76.7894 56.9301 -5.19367 GPRESSAVG: 45877500 24.7839 -13.0157 77.24 -13.8309 -34.5948 57.9276 79.0142 58.1623 -6.9028 TIMING: 45877500 CPU: 41831.6, 0.00838988/step Wall: 41831.6, 0.00838988/step, 9.60758 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45877500 1889.5250 10347.1434 6885.4139 90.7673 -67821.7418 -717.7863 0.0000 0.0000 22066.6720 -27260.0065 311.8353 -49326.6786 -27080.4285 310.4284 -300.8193 -296.6598 312228.7961 -5.5241 -5.5712 PRESSURE: 45878000 448.591 -152.02 124.935 -152.02 511.021 355.644 124.935 355.644 96.1014 GPRESSURE: 45878000 355.257 -263.782 291.801 -225.171 593.317 373.164 68.4951 329.128 101.391 PRESSAVG: 45878000 21.8729 -55.0453 55.1749 -55.0453 -4.59947 -15.555 55.1749 -15.555 12.0545 GPRESSAVG: 45878000 21.312 -55.0399 55.1303 -52.748 -4.32051 -17.3309 55.641 -16.9173 13.2323 TIMING: 45878000 CPU: 41835.8, 0.00839894/step Wall: 41835.8, 0.00839894/step, 9.61679 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45878000 1883.5992 10300.1315 6905.6467 86.1886 -67820.5080 -575.9598 0.0000 0.0000 21914.3906 -27306.5113 309.6833 -49220.9018 -27141.1495 309.9794 351.9043 349.9883 310553.8243 9.7760 10.0746 PRESSURE: 45878500 -1.01919 -105.967 -310.151 -105.967 793.397 -270.335 -310.151 -270.335 -18.4374 GPRESSURE: 45878500 126.385 -17.933 -237.52 -28.4561 715.336 -257.691 -129.266 -166.478 -25.3227 PRESSAVG: 45878500 -5.22572 -6.05461 42.1359 -6.05461 -53.5017 -59.7375 42.1359 -59.7375 -2.88164 GPRESSAVG: 45878500 -5.19515 -6.69398 42.5013 -7.35428 -55.557 -57.9699 39.8796 -58.9779 -3.10067 TIMING: 45878500 CPU: 41840, 0.00834352/step Wall: 41840, 0.00834352/step, 9.55217 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45878500 1838.4550 10302.4142 6899.5867 99.1453 -67723.7386 -579.4766 0.0000 0.0000 21918.6831 -27244.9310 309.7440 -49163.6141 -27070.0609 310.5045 257.9801 272.1326 311136.0178 -20.5363 -21.2843 LDB: ============= START OF LOAD BALANCING ============== 41843.9 LDB: ============== END OF LOAD BALANCING =============== 41843.9 LDB: =============== DONE WITH MIGRATION ================ 41843.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41844.2 LDB: Largest compute 2951 load 0.040066 is 13.5% of average load 0.297239 LDB: Average compute 0.010235 is 3.4% of average load 0.297239 LDB: TIME 41844.2 LOAD: AVG 0.297239 MAX 0.316855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41844.2 LOAD: AVG 0.297239 MAX 0.316855 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41844.2 LOAD: AVG 0.297239 MAX 0.313507 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41844.2 LDB: =============== DONE WITH MIGRATION ================ 41844.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45879000 123.196 98.6247 57.9903 98.6247 49.4603 312.27 57.9903 312.27 -85.8172 GPRESSURE: 45879000 -138.89 140.084 34.7909 -154.787 284.577 381.416 61.6352 280.548 3.71589 PRESSAVG: 45879000 19.9874 -15.3186 4.81844 -15.3186 -12.1042 -64.4371 4.81844 -64.4371 10.9071 GPRESSAVG: 45879000 19.149 -12.6443 3.17021 -14.8793 -10.6002 -64.7788 6.67159 -66.4654 9.61048 TIMING: 45879000 CPU: 41844.2, 0.00843045/step Wall: 41844.2, 0.00843045/step, 9.65052 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45879000 1851.1746 10132.4863 6906.4309 82.0327 -67857.5846 -549.6464 0.0000 0.0000 22092.8129 -27342.2936 312.2047 -49435.1065 -27162.9548 310.0437 28.9465 49.8008 311828.9174 6.2634 6.0531 PRESSURE: 45879500 597.447 95.5392 295.164 95.5392 -132.589 10.2505 295.164 10.2505 273.571 GPRESSURE: 45879500 688.239 -127.74 175.616 126.216 -156.504 181.762 296.732 -232.408 216.294 PRESSAVG: 45879500 27.2271 19.5418 52.0117 19.5418 -32.8954 -56.7522 52.0117 -56.7522 21.1627 GPRESSAVG: 45879500 28.5813 17.0317 51.8003 20.1417 -33.2985 -55.1063 52.4392 -56.017 19.5808 TIMING: 45879500 CPU: 41848.4, 0.00845071/step Wall: 41848.4, 0.00845071/step, 9.67255 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45879500 1837.3863 10356.6005 6826.5139 83.1040 -67714.6743 -612.1546 0.0000 0.0000 21776.6997 -27446.5246 307.7375 -49223.2243 -27278.0138 308.9378 246.1430 249.3430 311049.8878 5.1648 4.9545 WRITING COORDINATES TO DCD FILE AT STEP 45880000 WRITING COORDINATES TO RESTART FILE AT STEP 45880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45880000 -382.897 262.484 178.836 262.484 -162.097 -450.799 178.836 -450.799 -309.135 GPRESSURE: 45880000 -328.168 286.922 200.515 185.39 -143.49 -446.986 68.8293 -403.057 -284.076 PRESSAVG: 45880000 47.3823 -6.65066 25.6067 -6.65066 -80.5243 -31.2045 25.6067 -31.2045 -33.6912 GPRESSAVG: 45880000 46.6656 -5.66133 25.9156 -5.87141 -79.347 -30.7478 25.0403 -30.4063 -33.5076 TIMING: 45880000 CPU: 41852.7, 0.00851339/step Wall: 41852.7, 0.00851339/step, 9.7431 hours remaining, 3851.671875 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: 45880000 1902.7073 10415.7110 6921.4314 82.1861 -67880.5229 -439.6193 0.0000 0.0000 21756.9141 -27241.1923 307.4579 -48998.1064 -27073.4180 309.5009 -284.7095 -251.9112 312520.9654 -22.2778 -22.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45880000 LDB: ============= START OF LOAD BALANCING ============== 41857.4 LDB: ============== END OF LOAD BALANCING =============== 41857.4 LDB: =============== DONE WITH MIGRATION ================ 41857.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41857.8 LDB: Largest compute 2951 load 0.040115 is 13.6% of average load 0.295637 LDB: Average compute 0.010176 is 3.4% of average load 0.295637 LDB: TIME 41857.8 LOAD: AVG 0.295637 MAX 0.317819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41857.8 LOAD: AVG 0.295637 MAX 0.317819 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41857.8 LOAD: AVG 0.295637 MAX 0.311358 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41857.8 LDB: =============== DONE WITH MIGRATION ================ 41857.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45880500 146.555 -102.85 -167.888 -102.85 129.086 -146.669 -167.888 -146.669 13.0607 GPRESSURE: 45880500 56.7773 -289.483 -136.713 31.7385 294.329 -37.2275 -161.632 -32.7434 17.8955 PRESSAVG: 45880500 8.73606 -60.2712 15.4053 -60.2712 33.8583 -46.694 15.4053 -46.694 -0.706403 GPRESSAVG: 45880500 8.75748 -60.8971 17.5562 -59.8771 31.8191 -46.226 16.7141 -46.8954 -0.0233924 TIMING: 45880500 CPU: 41856.9, 0.00840373/step Wall: 41856.9, 0.00840373/step, 9.61643 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45880500 1815.8015 10266.9901 6947.6563 83.1562 -67740.5132 -591.8710 0.0000 0.0000 21821.9301 -27396.8500 308.3767 -49218.7800 -27223.8512 309.2957 96.2338 123.0008 311366.3441 13.9627 13.5177 PRESSURE: 45881000 -123.898 -299.894 407.456 -299.894 -526.086 349.278 407.456 349.278 -139.253 GPRESSURE: 45881000 -51.9666 -484.395 316.376 -189.593 -481.238 283.18 263.953 245.727 -224.273 PRESSAVG: 45881000 58.6202 -53.73 -19.1332 -53.73 -19.9662 -41.3751 -19.1332 -41.3751 -4.64544 GPRESSAVG: 45881000 60.0458 -54.3805 -20.3831 -53.7386 -19.6612 -41.7377 -18.903 -43.2075 -3.53451 TIMING: 45881000 CPU: 41861.1, 0.00840777/step Wall: 41861.1, 0.00840777/step, 9.61989 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45881000 1834.3644 10384.4026 6880.2007 91.6136 -67620.9598 -654.8840 0.0000 0.0000 21665.8476 -27419.4150 306.1710 -49085.2626 -27248.2811 308.8390 -263.0789 -252.4925 312082.8956 11.3362 12.2834 PRESSURE: 45881500 -436.717 -13.1087 34.9155 -13.1087 222.445 -129.412 34.9155 -129.412 -521.149 GPRESSURE: 45881500 -276.129 65.2111 75.2047 -14.4497 154.497 -111.47 70.7474 308.666 -476.471 PRESSAVG: 45881500 54.4889 -21.5482 17.4101 -21.5482 -72.7316 4.24641 17.4101 4.24641 34.3959 GPRESSAVG: 45881500 55.2687 -20.8029 17.3921 -23.0819 -70.6464 2.8906 19.1894 4.23118 34.0591 TIMING: 45881500 CPU: 41865.3, 0.00838821/step Wall: 41865.3, 0.00838821/step, 9.59635 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45881500 1848.2836 10367.4692 6891.3015 86.4602 -67882.2849 -720.9094 0.0000 0.0000 21859.9449 -27549.7348 308.9139 -49409.6798 -27365.9656 309.1162 -245.1404 -199.3674 310180.4470 5.3844 6.2271 LDB: ============= START OF LOAD BALANCING ============== 41870.9 LDB: ============== END OF LOAD BALANCING =============== 41870.9 LDB: =============== DONE WITH MIGRATION ================ 41870.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41871.2 LDB: Largest compute 138 load 0.039323 is 13.3% of average load 0.296664 LDB: Average compute 0.010232 is 3.4% of average load 0.296664 LDB: TIME 41871.2 LOAD: AVG 0.296664 MAX 0.315602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41871.2 LOAD: AVG 0.296664 MAX 0.315602 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41871.2 LOAD: AVG 0.296664 MAX 0.312861 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41871.2 LDB: =============== DONE WITH MIGRATION ================ 41871.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45882000 286.356 -254.073 113.134 -254.073 -581.507 187.563 113.134 187.563 291.004 GPRESSURE: 45882000 180.768 -388.519 172.062 -232.535 -418.239 204.282 93.6875 279.59 314.077 PRESSAVG: 45882000 10.7594 -54.958 29.306 -54.958 -36.109 28.1859 29.306 28.1859 8.39388 GPRESSAVG: 45882000 10.7941 -54.5349 28.7062 -54.9241 -36.1165 28.7878 26.9261 25.6826 7.52167 TIMING: 45882000 CPU: 41869.5, 0.00848942/step Wall: 41869.5, 0.00848942/step, 9.71096 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45882000 1871.3555 10332.4220 6829.6704 84.6292 -67762.2343 -602.9347 0.0000 0.0000 21936.6843 -27310.4075 309.9984 -49247.0919 -27149.0657 308.5323 -1.3825 25.5354 311209.9639 -5.6519 -5.9336 PRESSURE: 45882500 593.089 -19.0903 -158.081 -19.0903 -140.005 483.675 -158.081 483.675 711.127 GPRESSURE: 45882500 524.423 -113.793 -136.324 -46.0792 71.0126 266.313 -245.427 450.976 613.792 PRESSAVG: 45882500 10.8688 -22.9768 15.1897 -22.9768 -41.9294 42.2026 15.1897 42.2026 6.60122 GPRESSAVG: 45882500 11.1976 -20.9941 16.3422 -20.0626 -40.4347 38.8339 18.9832 45.072 7.86043 TIMING: 45882500 CPU: 41873.8, 0.00850895/step Wall: 41873.8, 0.00850894/step, 9.7321 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45882500 1823.9825 10278.5683 6891.4439 81.0678 -67755.0198 -616.7330 0.0000 0.0000 21790.3000 -27506.3903 307.9297 -49296.6904 -27342.1710 309.6504 388.0705 403.0758 310003.7159 -8.1531 -7.1256 PRESSURE: 45883000 -549.457 413.506 -195.429 413.506 -611.462 195.646 -195.429 195.646 -442.939 GPRESSURE: 45883000 -634.21 320.861 -219.923 332.873 -544.043 217.67 -76.4651 53.0226 -435.89 PRESSAVG: 45883000 59.9202 -3.25743 7.89218 -3.25743 13.7939 1.16862 7.89218 1.16862 1.24492 GPRESSAVG: 45883000 61.0105 -3.14024 8.84752 -2.57149 13.3901 2.75262 5.75831 1.0335 1.08131 TIMING: 45883000 CPU: 41878, 0.0084304/step Wall: 41878, 0.00843041/step, 9.64111 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45883000 1865.6295 10424.4050 6903.7307 73.4871 -67463.9208 -898.8404 0.0000 0.0000 21701.0047 -27394.5042 306.6679 -49095.5089 -27228.4007 308.7889 -534.6193 -538.0476 311878.8171 24.9864 25.1606 PRESSURE: 45883500 217.944 183.684 -154.877 183.684 2.72535 343.088 -154.877 343.088 76.0303 GPRESSURE: 45883500 167.022 165.714 -191.379 114.606 113.036 438.224 -72.0153 283.486 -2.96999 PRESSAVG: 45883500 49.7714 55.8754 41.2154 55.8754 -44.1504 -80.284 41.2154 -80.284 7.18772 GPRESSAVG: 45883500 49.4265 53.1757 38.3696 57.622 -43.2811 -80.7759 40.0465 -80.4854 6.56639 TIMING: 45883500 CPU: 41882.2, 0.00846111/step Wall: 41882.2, 0.00846111/step, 9.67504 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45883500 1879.0148 10352.0324 6881.6640 88.4494 -67680.3704 -673.1246 0.0000 0.0000 21643.1512 -27509.1833 305.8503 -49152.3345 -27345.1173 308.4837 98.9000 92.3627 309837.5113 4.2696 4.2373 LDB: ============= START OF LOAD BALANCING ============== 41884.4 LDB: ============== END OF LOAD BALANCING =============== 41884.4 LDB: =============== DONE WITH MIGRATION ================ 41884.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41884.8 LDB: Largest compute 134 load 0.038540 is 13.0% of average load 0.297316 LDB: Average compute 0.010246 is 3.4% of average load 0.297316 LDB: TIME 41884.8 LOAD: AVG 0.297316 MAX 0.32321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41884.8 LOAD: AVG 0.297316 MAX 0.32321 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41884.8 LOAD: AVG 0.297316 MAX 0.313598 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41884.8 LDB: =============== DONE WITH MIGRATION ================ 41884.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45884000 14.032 -224.847 -161.378 -224.847 -367.495 -26.5871 -161.378 -26.5871 -460.579 GPRESSURE: 45884000 57.9508 -258.087 5.51111 -468.056 -411.886 167.974 -76.8663 8.85274 -436.27 PRESSAVG: 45884000 75.7254 34.632 20.814 34.632 -32.7847 -73.2091 20.814 -73.2091 14.4343 GPRESSAVG: 45884000 76.6893 32.9363 22.6783 33.2995 -33.6929 -72.563 21.9779 -74.361 15.2885 TIMING: 45884000 CPU: 41886.4, 0.00842814/step Wall: 41886.4, 0.00842814/step, 9.63617 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45884000 1877.9927 10380.3152 6896.5332 86.0713 -67711.5851 -719.1244 0.0000 0.0000 22028.4521 -27161.3449 311.2952 -49189.7970 -26995.8984 309.9384 -271.3472 -263.4019 311229.7794 19.1250 19.4283 PRESSURE: 45884500 -412.214 -157.122 -176.46 -157.122 -364.959 -140.49 -176.46 -140.49 -603.724 GPRESSURE: 45884500 -546.594 -246.611 -113.433 -161.134 -286.636 -264.7 -220.051 -397.301 -435.801 PRESSAVG: 45884500 76.8798 -40.6055 -52.7673 -40.6055 -77.9102 -47.6877 -52.7673 -47.6877 13.493 GPRESSAVG: 45884500 77.2464 -38.5651 -52.8078 -40.5849 -78.574 -47.9852 -53.7947 -46.8932 13.5701 TIMING: 45884500 CPU: 41890.6, 0.00841796/step Wall: 41890.6, 0.00841796/step, 9.62336 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45884500 1862.3279 10263.4232 6925.8349 82.0596 -67725.0486 -551.1411 0.0000 0.0000 21825.9009 -27316.6432 308.4328 -49142.5441 -27147.5083 310.7089 -460.2991 -423.0099 311915.7926 4.1542 4.0808 WRITING COORDINATES TO DCD FILE AT STEP 45885000 WRITING COORDINATES TO RESTART FILE AT STEP 45885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45885000 157.699 106.108 287.766 106.108 -473.727 -404.341 287.766 -404.341 -678.612 GPRESSURE: 45885000 88.907 67.2023 290.711 151.292 -527.166 -177.59 132.836 -262.759 -526.794 PRESSAVG: 45885000 -41.7384 -37.244 31.6583 -37.244 41.553 -44.8741 31.6583 -44.8741 15.2411 GPRESSAVG: 45885000 -41.0371 -36.8184 31.8248 -35.6191 42.3795 -46.2577 31.3962 -42.9515 13.8084 TIMING: 45885000 CPU: 41894.9, 0.00852424/step Wall: 41894.9, 0.00852424/step, 9.74368 hours remaining, 3851.671875 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: 45885000 1895.5508 10262.6984 6875.3322 74.2186 -67471.8848 -749.6260 0.0000 0.0000 21840.4689 -27273.2420 308.6387 -49113.7108 -27108.2254 309.5990 -331.5466 -321.6845 311481.1316 5.0185 5.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45885000 LDB: ============= START OF LOAD BALANCING ============== 41898 LDB: ============== END OF LOAD BALANCING =============== 41898 LDB: =============== DONE WITH MIGRATION ================ 41898 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41898.3 LDB: Largest compute 2936 load 0.038880 is 13.1% of average load 0.297541 LDB: Average compute 0.010223 is 3.4% of average load 0.297541 LDB: TIME 41898.3 LOAD: AVG 0.297541 MAX 0.32322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41898.3 LOAD: AVG 0.297541 MAX 0.32322 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41898.3 LOAD: AVG 0.297541 MAX 0.313496 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41898.3 LDB: =============== DONE WITH MIGRATION ================ 41898.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45885500 -525.229 181.69 33.9722 181.69 132.051 -214.03 33.9722 -214.03 215.951 GPRESSURE: 45885500 -580.611 185.852 54.3974 144.541 228.103 -179.738 -29.3139 -155.22 224.045 PRESSAVG: 45885500 -18.3827 -3.63538 75.8249 -3.63538 44.9038 -47.3111 75.8249 -47.3111 -13.403 GPRESSAVG: 45885500 -20.5659 -5.5513 73.7215 -4.5311 45.1061 -46.9633 75.4144 -45.4847 -12.7704 TIMING: 45885500 CPU: 41899.1, 0.00847071/step Wall: 41899.1, 0.00847071/step, 9.68132 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45885500 1845.4196 10232.0876 6940.7250 81.8593 -67639.8595 -769.1070 0.0000 0.0000 22162.1761 -27146.6989 313.1849 -49308.8750 -26966.6170 310.0146 -59.0758 -42.8210 310631.6822 4.3727 3.9233 PRESSURE: 45886000 -271.333 193.28 -70.543 193.28 -216.911 -245.98 -70.543 -245.98 202.841 GPRESSURE: 45886000 -332.05 249.187 -26.542 290.452 -195.101 -107.275 -200.384 -392.61 324.4 PRESSAVG: 45886000 -6.62229 -9.2031 -41.797 -9.2031 11.9741 38.0961 -41.797 38.0961 16.1543 GPRESSAVG: 45886000 -7.38096 -8.70623 -40.9066 -9.31002 10.8873 36.7221 -42.8745 36.7476 17.9699 TIMING: 45886000 CPU: 41903.3, 0.00837435/step Wall: 41903.3, 0.00837435/step, 9.57003 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45886000 1901.9881 10395.6153 6891.3250 96.2914 -67636.2463 -723.1808 0.0000 0.0000 21749.9534 -27324.2539 307.3596 -49074.2073 -27163.8754 310.1738 -95.1343 -67.5837 311765.5454 7.1687 7.1588 PRESSURE: 45886500 -32.869 142.424 -266.609 142.424 -201.02 -187.767 -266.609 -187.767 166.1 GPRESSURE: 45886500 -85.6766 2.24506 -195.718 161.308 -121.482 -85.6821 -256.255 -83.5592 168.196 PRESSAVG: 45886500 -44.2859 -7.88203 -26.8255 -7.88203 -65.1191 10.2183 -26.8255 10.2183 20.4873 GPRESSAVG: 45886500 -43.7614 -8.39427 -27.2496 -8.35806 -65.5224 9.04425 -27.0586 11.8765 19.9608 TIMING: 45886500 CPU: 41907.5, 0.00840257/step Wall: 41907.5, 0.00840257/step, 9.60111 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45886500 1917.4915 10417.5907 6856.6719 79.5231 -67821.3406 -499.0782 0.0000 0.0000 22009.3105 -27039.8310 311.0247 -49049.1416 -26869.4385 310.5257 -22.5965 -12.9876 310686.7599 -29.6392 -29.7743 LDB: ============= START OF LOAD BALANCING ============== 41911.5 LDB: ============== END OF LOAD BALANCING =============== 41911.5 LDB: =============== DONE WITH MIGRATION ================ 41911.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41911.8 LDB: Largest compute 127 load 0.040240 is 13.5% of average load 0.298229 LDB: Average compute 0.010246 is 3.4% of average load 0.298229 LDB: TIME 41911.8 LOAD: AVG 0.298229 MAX 0.322537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41911.8 LOAD: AVG 0.298229 MAX 0.322537 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41911.8 LOAD: AVG 0.298229 MAX 0.31458 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41911.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41911.8 PRESSURE: 45887000 196.711 -31.2563 -182.535 -31.2563 -130.198 60.7591 -182.535 60.7591 434.908 GPRESSURE: 45887000 255.956 43.6434 -189.914 134.35 26.3261 183.199 160.737 52.7655 268.097 PRESSAVG: 45887000 79.5312 11.8738 -3.24241 11.8738 -37.2594 -23.8998 -3.24241 -23.8998 -24.3827 GPRESSAVG: 45887000 81.545 12.8426 -2.86592 12.4699 -37.2036 -23.8918 -4.56615 -26.9015 -24.769 TIMING: 45887000 CPU: 41911.8, 0.00846837/step Wall: 41911.8, 0.00846837/step, 9.67511 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45887000 1852.7240 10320.8346 6854.5659 79.7617 -67806.6252 -588.1049 0.0000 0.0000 21952.7470 -27334.0969 310.2254 -49286.8439 -27162.2819 310.7034 167.1401 183.4599 310570.2213 5.9630 6.5241 PRESSURE: 45887500 -344.644 212.345 13.2538 212.345 -190.791 -16.3898 13.2538 -16.3898 -57.8541 GPRESSURE: 45887500 -300.392 28.1659 111.771 135.36 -105.97 -83.9839 168.033 -141.91 -131.724 PRESSAVG: 45887500 -39.478 21.2789 53.5741 21.2789 34.4328 0.974942 53.5741 0.974942 6.45594 GPRESSAVG: 45887500 -40.6206 18.5651 53.7717 18.7904 33.1671 2.80661 54.5656 0.1887 6.04469 TIMING: 45887500 CPU: 41916, 0.00839658/step Wall: 41916, 0.00839658/step, 9.59193 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45887500 1945.9949 10179.9272 6931.9841 83.6935 -67725.4036 -607.9283 0.0000 0.0000 21983.6814 -27208.0509 310.6625 -49191.7322 -27031.7940 310.2865 -197.7632 -179.3622 312259.2774 0.4702 -0.4696 PRESSURE: 45888000 68.8038 67.4291 196.773 67.4291 -417.155 -24.058 196.773 -24.058 -176.881 GPRESSURE: 45888000 -198.436 29.0691 136.792 36.4319 -239.591 -255.164 183.663 -136.322 -66.8285 PRESSAVG: 45888000 -8.73268 11.0118 -12.8742 11.0118 -32.6089 -31.4568 -12.8742 -31.4568 2.00353 GPRESSAVG: 45888000 -7.1096 11.9859 -13.5333 11.9612 -32.4023 -31.2959 -11.0832 -30.6478 1.6911 TIMING: 45888000 CPU: 41920.2, 0.00840146/step Wall: 41920.2, 0.00840146/step, 9.59634 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45888000 1852.2264 10351.3072 6911.6001 75.6728 -67659.6544 -772.1270 0.0000 0.0000 21908.8019 -27332.1729 309.6043 -49240.9748 -27167.8016 310.4564 -175.0774 -168.2852 310122.0802 -13.1127 -12.6069 LDB: ============= START OF LOAD BALANCING ============== 41924.9 LDB: ============== END OF LOAD BALANCING =============== 41924.9 LDB: =============== DONE WITH MIGRATION ================ 41924.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41925.2 LDB: Largest compute 2951 load 0.041256 is 13.9% of average load 0.296611 LDB: Average compute 0.010197 is 3.4% of average load 0.296611 LDB: TIME 41925.2 LOAD: AVG 0.296611 MAX 0.322279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41925.2 LOAD: AVG 0.296611 MAX 0.322279 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41925.2 LOAD: AVG 0.296611 MAX 0.312475 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41925.2 LDB: =============== DONE WITH MIGRATION ================ 41925.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45888500 258.613 25.4354 170.193 25.4354 -378.741 -344.1 170.193 -344.1 -64.914 GPRESSURE: 45888500 63.7952 -11.6275 89.8246 23.7956 -292.203 -346.839 148.708 -305.309 42.0519 PRESSAVG: 45888500 18.9317 39.6902 47.1438 39.6902 -34.5514 53.7607 47.1438 53.7607 -7.16045 GPRESSAVG: 45888500 15.7583 38.393 47.3231 39.5395 -33.7803 53.062 49.7635 52.322 -6.96432 TIMING: 45888500 CPU: 41924.3, 0.00835352/step Wall: 41924.3, 0.00835352/step, 9.54042 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45888500 1930.3107 10274.2480 6881.2814 88.0184 -68029.2158 -536.8875 0.0000 0.0000 21911.9574 -27480.2873 309.6489 -49392.2447 -27312.0699 309.4109 -61.6805 -62.1187 309179.8940 -7.5934 -8.3288 PRESSURE: 45889000 -635.538 -154.258 -25.2301 -154.258 -471.066 445.033 -25.2301 445.033 -630.304 GPRESSURE: 45889000 -753.812 -173.663 -187.069 49.4908 -301.52 502.602 142.205 486.461 -610.692 PRESSAVG: 45889000 -62.1279 38.9429 -8.74018 38.9429 30.7632 -27.4736 -8.74018 -27.4736 -9.92222 GPRESSAVG: 45889000 -61.0045 39.0364 -7.53482 42.1973 29.6564 -27.4945 -8.4016 -26.592 -11.2807 TIMING: 45889000 CPU: 41928.6, 0.00844373/step Wall: 41928.6, 0.00844373/step, 9.64227 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45889000 1869.0089 10261.7594 6856.8591 77.8900 -67870.7209 -571.7116 0.0000 0.0000 21923.0438 -27453.8713 309.8056 -49376.9151 -27285.3668 309.1509 -578.9694 -555.3412 310996.1116 -13.7623 -14.2096 PRESSURE: 45889500 -337.557 -18.5082 535.987 -18.5082 -569.346 -133.257 535.987 -133.257 -196.637 GPRESSURE: 45889500 -290.315 -120.33 467.265 -52.6883 -561.678 -249.942 523.803 -32.4016 -260.424 PRESSAVG: 45889500 8.9723 -12.477 56.4929 -12.477 -38.921 1.05523 56.4929 1.05523 15.9313 GPRESSAVG: 45889500 8.92839 -13.3056 55.3648 -15.385 -42.0969 1.48276 54.5813 0.193027 15.4975 TIMING: 45889500 CPU: 41932.8, 0.00844651/step Wall: 41932.8, 0.00844651/step, 9.64427 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45889500 1857.9353 10351.9854 6924.0077 93.4375 -67741.8015 -797.1279 0.0000 0.0000 21759.9253 -27551.6383 307.5005 -49311.5636 -27378.3317 309.1930 -367.8468 -370.8056 310619.8830 -4.6725 -5.8903 LDB: ============= START OF LOAD BALANCING ============== 41938.4 LDB: ============== END OF LOAD BALANCING =============== 41938.4 LDB: =============== DONE WITH MIGRATION ================ 41938.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41938.7 LDB: Largest compute 138 load 0.041242 is 13.9% of average load 0.296316 LDB: Average compute 0.010203 is 3.4% of average load 0.296316 LDB: TIME 41938.7 LOAD: AVG 0.296316 MAX 0.319465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41938.7 LOAD: AVG 0.296316 MAX 0.319465 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41938.7 LOAD: AVG 0.296316 MAX 0.312475 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41938.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41938.7 WRITING COORDINATES TO DCD FILE AT STEP 45890000 WRITING COORDINATES TO RESTART FILE AT STEP 45890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45890000 183.634 430.965 24.6808 430.965 -702.3 194.712 24.6808 194.712 -881.739 GPRESSURE: 45890000 205.206 196.583 51.5109 490.786 -747.822 345.296 49.3889 8.97323 -766.886 PRESSAVG: 45890000 79.4981 -15.1503 56.7871 -15.1503 -21.8213 -1.34552 56.7871 -1.34552 14.5475 GPRESSAVG: 45890000 80.9123 -16.9305 57.4132 -16.1101 -21.9689 -1.87897 59.8928 -2.61459 14.5221 TIMING: 45890000 CPU: 41937, 0.00844685/step Wall: 41937, 0.00844685/step, 9.64348 hours remaining, 3851.671875 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: 45890000 1893.7445 10300.4049 6917.5010 85.7839 -67824.3570 -665.7510 0.0000 0.0000 21917.7293 -27374.9443 309.7305 -49292.6736 -27217.8124 309.0892 -466.8018 -436.5005 311904.8053 24.0748 24.4885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45890000 PRESSURE: 45890500 -824.86 452.379 195.715 452.379 -887.885 313.016 195.715 313.016 -58.1105 GPRESSURE: 45890500 -841.522 484.653 268.399 455.366 -787.137 308.324 216.534 279.033 -30.2132 PRESSAVG: 45890500 -38.4127 -14.9693 12.1315 -14.9693 31.7809 -25.4 12.1315 -25.4 -15.6672 GPRESSAVG: 45890500 -39.4568 -13.0292 10.9481 -15.5341 31.8573 -22.2766 10.8383 -25.8769 -16.8665 TIMING: 45890500 CPU: 41941.2, 0.00845322/step Wall: 41941.2, 0.00845322/step, 9.64959 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45890500 1877.9629 10314.5835 6909.9116 79.2064 -67722.1471 -636.8751 0.0000 0.0000 21892.3039 -27285.0539 309.3712 -49177.3578 -27109.5047 309.9774 -590.2850 -552.9576 311986.4201 -7.4330 -8.1553 PRESSURE: 45891000 0.961067 128.939 25.9252 128.939 -70.3227 53.5305 25.9252 53.5305 -86.0918 GPRESSURE: 45891000 -15.999 125.333 62.3141 138.496 96.6701 55.3607 41.9193 378.732 -146.35 PRESSAVG: 45891000 15.8271 17.5502 13.225 17.5502 62.0005 -15.5059 13.225 -15.5059 5.05876 GPRESSAVG: 45891000 18.1557 17.6569 13.6706 18.8964 62.1848 -18.1609 15.6867 -14.1224 4.07296 TIMING: 45891000 CPU: 41945.4, 0.00841454/step Wall: 41945.4, 0.00841453/step, 9.60426 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45891000 1860.9949 10356.9980 6867.6412 73.4514 -67808.4571 -450.7296 0.0000 0.0000 21844.9475 -27255.1537 308.7020 -49100.1012 -27076.1051 310.0907 -51.8178 -21.8931 311916.0726 27.6288 28.1378 PRESSURE: 45891500 -101.812 -369.881 362.253 -369.881 151.463 -63.7528 362.253 -63.7528 -394.367 GPRESSURE: 45891500 -130.691 -334.768 287.821 -208.743 172.905 -181.468 506.087 -6.88367 -337.536 PRESSAVG: 45891500 -34.5807 27.8705 -30.5755 27.8705 33.7291 26.8287 -30.5755 26.8287 -28.4338 GPRESSAVG: 45891500 -35.2085 26.3698 -30.763 28.8477 32.8173 27.5848 -31.9421 27.3147 -27.3504 TIMING: 45891500 CPU: 41949.6, 0.00836146/step Wall: 41949.6, 0.00836146/step, 9.54251 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45891500 1931.2151 10326.4989 6892.0874 80.6354 -67825.6042 -694.1527 0.0000 0.0000 21933.5219 -27355.7982 309.9537 -49289.3200 -27189.7085 310.3041 -114.9055 -98.4406 311861.3609 -9.7618 -9.9139 LDB: ============= START OF LOAD BALANCING ============== 41951.9 LDB: ============== END OF LOAD BALANCING =============== 41951.9 LDB: =============== DONE WITH MIGRATION ================ 41951.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41952.2 LDB: Largest compute 2936 load 0.040150 is 13.5% of average load 0.297834 LDB: Average compute 0.010215 is 3.4% of average load 0.297834 LDB: TIME 41952.2 LOAD: AVG 0.297834 MAX 0.327409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41952.2 LOAD: AVG 0.297834 MAX 0.327409 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41952.2 LOAD: AVG 0.297834 MAX 0.314126 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41952.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41952.2 PRESSURE: 45892000 573.517 -87.1866 -289.299 -87.1866 457.582 -273.418 -289.299 -273.418 -349.821 GPRESSURE: 45892000 649.801 -89.6984 -166.154 16.8885 304.178 -198.157 -192.842 -74.0305 -236.193 PRESSAVG: 45892000 -53.4385 6.14855 -19.3542 6.14855 16.208 38.2927 -19.3542 38.2927 -24.972 GPRESSAVG: 45892000 -56.209 4.39208 -17.4649 4.62878 17.3931 38.3271 -20.1613 36.7156 -26.8871 TIMING: 45892000 CPU: 41953.8, 0.00845831/step Wall: 41953.8, 0.00845831/step, 9.65187 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45892000 1902.2484 10393.4020 6916.7336 86.5152 -67802.8899 -568.8210 0.0000 0.0000 21793.8345 -27278.9771 307.9797 -49072.8116 -27113.5424 310.2913 227.0925 239.2624 311759.9210 -20.7342 -21.9010 PRESSURE: 45892500 -17.3496 548.19 301.163 548.19 336.808 -212.64 301.163 -212.64 -263.776 GPRESSURE: 45892500 132.205 390.358 308.693 529.608 369.709 -282.303 91.056 5.42218 -381.92 PRESSAVG: 45892500 4.71605 -4.93049 45.183 -4.93049 -3.65613 21.5326 45.183 21.5326 -40.8973 GPRESSAVG: 45892500 5.97575 -4.35759 44.5738 -8.23808 -5.0276 21.9871 46.2257 20.2001 -40.0583 TIMING: 45892500 CPU: 41958.1, 0.00847076/step Wall: 41958.1, 0.00847076/step, 9.6649 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45892500 1860.1898 10384.3910 6864.4787 87.9402 -67791.6119 -646.7475 0.0000 0.0000 21709.7881 -27531.5716 306.7920 -49241.3597 -27356.2643 309.2311 18.5609 39.9980 311311.1293 -13.2791 -13.0367 PRESSURE: 45893000 -53.7659 -18.2526 437.379 -18.2526 9.72848 118.69 437.379 118.69 -199.953 GPRESSURE: 45893000 47.3998 -23.9956 301.861 -30.2608 21.4854 206.899 394.197 297.266 -184.342 PRESSAVG: 45893000 15.9265 -31.8345 120.829 -31.8345 15.3258 100.452 120.829 100.452 -13.7425 GPRESSAVG: 45893000 15.5708 -31.4363 122.594 -31.2487 16.7608 100.916 120.186 99.4466 -14.5565 TIMING: 45893000 CPU: 41962.3, 0.00844262/step Wall: 41962.3, 0.00844262/step, 9.63163 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45893000 1856.5719 10313.7969 6929.2455 76.4390 -67671.0902 -705.7090 0.0000 0.0000 22016.6120 -27184.1339 311.1279 -49200.7459 -27015.2237 310.3974 -81.3302 -38.4857 309501.0789 5.8366 5.9250 LDB: ============= START OF LOAD BALANCING ============== 41965.4 LDB: ============== END OF LOAD BALANCING =============== 41965.4 LDB: =============== DONE WITH MIGRATION ================ 41965.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41965.7 LDB: Largest compute 952 load 0.038958 is 13.1% of average load 0.297642 LDB: Average compute 0.010220 is 3.4% of average load 0.297642 LDB: TIME 41965.7 LOAD: AVG 0.297642 MAX 0.326891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41965.7 LOAD: AVG 0.297642 MAX 0.326891 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41965.7 LOAD: AVG 0.297642 MAX 0.313858 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41965.7 LDB: =============== DONE WITH MIGRATION ================ 41965.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45893500 66.1485 -222.061 -140.764 -222.061 131.501 148.321 -140.764 148.321 824.758 GPRESSURE: 45893500 158.726 -191.003 -143.77 -232.13 232.809 124.243 -79.6822 -64.6732 709.975 PRESSAVG: 45893500 -74.54 -43.6577 36.7294 -43.6577 26.6823 26.4215 36.7294 26.4215 -25.9906 GPRESSAVG: 45893500 -72.7559 -41.1467 34.7532 -43.4238 25.5365 26.7257 36.0972 27.1866 -26.4863 TIMING: 45893500 CPU: 41966.5, 0.00842548/step Wall: 41966.5, 0.00842548/step, 9.6109 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45893500 1895.7424 10347.6773 6884.7177 99.7898 -67805.1307 -603.2515 0.0000 0.0000 22010.7616 -27169.6934 311.0452 -49180.4549 -27002.9409 310.4983 340.8025 367.1703 309522.0289 -24.6161 -24.5686 PRESSURE: 45894000 -58.4544 -10.9539 507.104 -10.9539 131.249 337.383 507.104 337.383 -696.393 GPRESSURE: 45894000 -72.8514 -56.6745 302.69 22.9236 214.631 223.474 574.533 286.643 -649.79 PRESSAVG: 45894000 36.4065 -44.9564 41.4622 -44.9564 -47.4657 -118.825 41.4622 -118.825 12.0945 GPRESSAVG: 45894000 35.1448 -45.8219 43.0097 -43.6785 -47.7568 -119.52 41.2605 -118.263 12.1076 TIMING: 45894000 CPU: 41970.7, 0.00837073/step Wall: 41970.7, 0.00837073/step, 9.54729 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45894000 1831.7346 10371.4357 6842.4509 84.0102 -67898.5444 -572.2729 0.0000 0.0000 21785.5868 -27555.5992 307.8631 -49341.1860 -27381.6673 308.9542 -207.8662 -169.3369 311063.5400 0.3451 -0.1681 PRESSURE: 45894500 -277.427 -164.972 260.76 -164.972 -208.346 -59.8785 260.76 -59.8785 113.351 GPRESSURE: 45894500 -328.101 -221.404 292.626 9.26951 -27.3615 20.8215 101.716 -194.377 74.0956 PRESSAVG: 45894500 -70.9838 -65.9131 46.6386 -65.9131 34.9006 28.2643 46.6386 28.2643 -16.7398 GPRESSAVG: 45894500 -70.2275 -64.7271 48.6488 -68.2912 35.7069 30.4185 46.4724 30.7008 -17.27 TIMING: 45894500 CPU: 41974.9, 0.00837022/step Wall: 41974.9, 0.00837022/step, 9.54554 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45894500 1923.9575 10322.5997 6822.6912 82.7660 -67710.3471 -684.1648 0.0000 0.0000 21882.7207 -27359.7768 309.2358 -49242.4975 -27194.8505 308.9474 -124.1409 -93.7888 310559.8915 -17.6077 -17.2635 LDB: ============= START OF LOAD BALANCING ============== 41978.8 LDB: ============== END OF LOAD BALANCING =============== 41978.8 LDB: =============== DONE WITH MIGRATION ================ 41978.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41979.1 LDB: Largest compute 2951 load 0.041184 is 13.9% of average load 0.297093 LDB: Average compute 0.010214 is 3.4% of average load 0.297093 LDB: TIME 41979.1 LOAD: AVG 0.297093 MAX 0.320892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41979.1 LOAD: AVG 0.297093 MAX 0.320892 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41979.1 LOAD: AVG 0.297093 MAX 0.313183 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41979.1 LDB: =============== DONE WITH MIGRATION ================ 41979.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45895000 163.998 165.697 -298.462 165.697 159.784 132.615 -298.462 132.615 -227.407 GPRESSURE: 45895000 58.828 -59.1958 -316.109 199.509 244.756 189.627 -122.436 100.013 -136.329 PRESSAVG: 45895000 -41.2526 -46.2077 11.1753 -46.2077 -4.95852 -28.2055 11.1753 -28.2055 -16.7585 GPRESSAVG: 45895000 -42.4466 -46.7026 10.2675 -44.6681 -3.20525 -29.8621 10.8177 -26.9876 -16.1959 TIMING: 45895000 CPU: 41979.1, 0.00835347/step Wall: 41979.1, 0.00835347/step, 9.52528 hours remaining, 3851.671875 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: 45895000 1842.0525 10481.4613 6849.6026 71.5590 -68015.9385 -570.5905 0.0000 0.0000 22094.8521 -27247.0015 312.2335 -49341.8536 -27084.3424 309.0803 32.1248 55.7517 310571.1685 -20.9899 -20.6159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45895000 WRITING COORDINATES TO DCD FILE AT STEP 45895000 WRITING COORDINATES TO RESTART FILE AT STEP 45895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45895500 451.771 383.63 22.2732 383.63 -307.253 385.867 22.2732 385.867 -140.151 GPRESSURE: 45895500 592.778 385.014 99.9047 389.25 -496.662 322.458 18.8547 238.166 -84.0908 PRESSAVG: 45895500 46.1274 33.2021 16.4401 33.2021 -24.1602 -6.04112 16.4401 -6.04112 21.4764 GPRESSAVG: 45895500 46.165 31.1249 14.7355 34.9607 -22.4759 -7.22109 14.9216 -6.71341 21.1013 TIMING: 45895500 CPU: 41983.3, 0.00838367/step Wall: 41983.3, 0.00838367/step, 9.55855 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45895500 1851.8429 10319.6591 6920.1667 80.8736 -67791.0675 -727.2278 0.0000 0.0000 22111.1887 -27234.5641 312.4644 -49345.7528 -27064.0053 310.5254 1.4558 4.0085 310328.9064 14.4812 14.9301 PRESSURE: 45896000 -66.1925 -148.372 -128.381 -148.372 70.562 62.1038 -128.381 62.1038 -409.172 GPRESSURE: 45896000 20.6009 -88.971 -88.5002 -262.443 -73.3463 -29.7379 -148.802 -102.804 -317.557 PRESSAVG: 45896000 0.859308 -35.8785 66.9932 -35.8785 24.6066 12.023 66.9932 12.023 3.72725 GPRESSAVG: 45896000 0.726344 -35.4328 66.4822 -35.5681 23.8867 14.2181 66.7236 12.4845 4.76558 TIMING: 45896000 CPU: 41987.4, 0.008367/step Wall: 41987.4, 0.008367/step, 9.53838 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45896000 1922.4155 10403.4742 6897.6465 78.6996 -67484.4361 -769.5628 0.0000 0.0000 21765.2933 -27186.4699 307.5764 -48951.7632 -27020.2127 310.0652 -134.9342 -123.4341 311390.6203 9.7310 9.7929 LDB: ============= START OF LOAD BALANCING ============== 41992.2 LDB: ============== END OF LOAD BALANCING =============== 41992.2 LDB: =============== DONE WITH MIGRATION ================ 41992.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41992.5 LDB: Largest compute 140 load 0.040089 is 13.5% of average load 0.297165 LDB: Average compute 0.010200 is 3.4% of average load 0.297165 LDB: TIME 41992.5 LOAD: AVG 0.297165 MAX 0.323572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 41992.5 LOAD: AVG 0.297165 MAX 0.323572 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 41992.5 LOAD: AVG 0.297165 MAX 0.312654 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 41992.5 LDB: =============== DONE WITH MIGRATION ================ 41992.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45896500 447.205 -274.038 -426.758 -274.038 112.914 209.848 -426.758 209.848 65.4407 GPRESSURE: 45896500 390.558 -108.664 -331.71 -284.808 62.5122 245.5 -422.195 247.09 212.993 PRESSAVG: 45896500 8.19804 -10.8541 -38.3815 -10.8541 -84.5047 39.7084 -38.3815 39.7084 -19.9821 GPRESSAVG: 45896500 7.80102 -11.7355 -36.7101 -10.8689 -83.6767 36.6787 -39.9085 39.1282 -19.839 TIMING: 45896500 CPU: 41991.6, 0.00838651/step Wall: 41991.6, 0.00838651/step, 9.55946 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45896500 1934.8074 10396.1706 6898.8696 86.8166 -67760.2534 -587.0751 0.0000 0.0000 21983.1380 -27047.5265 310.6548 -49030.6644 -26880.7665 311.0954 208.5198 222.0212 311499.7889 -32.0963 -31.9049 PRESSURE: 45897000 -404.134 -156.982 346.667 -156.982 494.622 -490.773 346.667 -490.773 214.349 GPRESSURE: 45897000 -416.59 -84.0129 279.202 -273.394 418.849 -404.042 253.175 -426.56 372.29 PRESSAVG: 45897000 -50.736 8.25654 -2.55131 8.25654 0.900638 57.4034 -2.55131 57.4034 6.19925 GPRESSAVG: 45897000 -49.903 6.66976 -3.84892 7.42844 0.202444 57.9372 -1.70195 59.1446 5.52591 TIMING: 45897000 CPU: 41995.8, 0.00831454/step Wall: 41995.8, 0.00831454/step, 9.47626 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45897000 1863.7032 10221.1577 6948.1841 88.3832 -67827.0712 -603.0115 0.0000 0.0000 21800.8927 -27507.7619 308.0794 -49308.6546 -27344.3031 309.4551 101.6123 124.8499 311630.6741 -14.5454 -14.7249 PRESSURE: 45897500 -435.364 -485.602 -13.4398 -485.602 207.74 -116.047 -13.4398 -116.047 199.917 GPRESSURE: 45897500 -326.088 -249.275 16.1548 -337.899 181.33 -67.5527 -25.8666 -114.705 200.414 PRESSAVG: 45897500 15.1194 38.8311 7.24369 38.8311 -4.93521 12.6483 7.24369 12.6483 -17.3812 GPRESSAVG: 45897500 14.1254 41.1499 7.9547 37.2276 -4.21811 12.6124 7.38689 12.9059 -17.1804 TIMING: 45897500 CPU: 42000, 0.00835911/step Wall: 42000, 0.00835911/step, 9.5259 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45897500 1875.3846 10243.9360 6852.0668 83.2984 -68203.4744 -498.1988 0.0000 0.0000 21980.3673 -27666.6201 310.6157 -49646.9874 -27500.3864 308.8387 -9.2358 18.5519 309798.3382 -2.3990 -2.4244 LDB: ============= START OF LOAD BALANCING ============== 42005.6 LDB: ============== END OF LOAD BALANCING =============== 42005.6 LDB: =============== DONE WITH MIGRATION ================ 42005.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42005.9 LDB: Largest compute 3187 load 0.038776 is 13.0% of average load 0.297912 LDB: Average compute 0.010233 is 3.4% of average load 0.297912 LDB: TIME 42005.9 LOAD: AVG 0.297912 MAX 0.322444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42005.9 LOAD: AVG 0.297912 MAX 0.322444 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42005.9 LOAD: AVG 0.297912 MAX 0.314209 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42005.9 LDB: =============== DONE WITH MIGRATION ================ 42005.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45898000 -485.617 -366.143 128 -366.143 180.956 74.2308 128 74.2308 -938.834 GPRESSURE: 45898000 -530.103 -185.578 231.826 -368.104 203.958 233.023 186.567 -58.757 -907.447 PRESSAVG: 45898000 -18.7611 -7.33863 32.9496 -7.33863 66.5347 3.3866 32.9496 3.3866 -1.53215 GPRESSAVG: 45898000 -18.3298 -7.661 35.6602 -6.65297 64.9212 3.4351 33.4337 0.454758 -3.19866 TIMING: 45898000 CPU: 42004.2, 0.00842989/step Wall: 42004.2, 0.00842989/step, 9.60539 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45898000 1879.3293 10375.5498 6880.0442 82.8444 -67687.9287 -706.4967 0.0000 0.0000 21791.9478 -27384.7100 307.9530 -49176.6578 -27220.3523 308.5158 -414.4983 -411.1973 310318.3972 15.4138 14.4642 PRESSURE: 45898500 529.242 42.8614 -264.859 42.8614 -535.017 -527.786 -264.859 -527.786 464.466 GPRESSURE: 45898500 581.32 -215.655 -294.472 127.234 -507.2 -528.815 -140.058 -361.735 406.59 PRESSAVG: 45898500 38.6631 -60.645 71.4948 -60.645 6.00595 -4.81275 71.4948 -4.81275 -4.07531 GPRESSAVG: 45898500 36.8834 -62.0209 71.6896 -59.6646 7.45552 -3.9414 71.5636 -3.73458 -4.09294 TIMING: 45898500 CPU: 42008.4, 0.0083679/step Wall: 42008.4, 0.0083679/step, 9.5336 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45898500 1885.4733 10175.4809 6894.9287 73.6761 -67888.0203 -560.5463 0.0000 0.0000 21861.9091 -27557.0984 308.9417 -49419.0075 -27380.1465 309.3824 152.8972 160.2369 309624.4371 13.5312 13.4153 PRESSURE: 45899000 -136.918 256.063 401.026 256.063 -633.435 -371.545 401.026 -371.545 -214.794 GPRESSURE: 45899000 -260.328 168.708 333.045 368.263 -534.348 -224.94 267.207 -421.617 -139.469 PRESSAVG: 45899000 80.715 -92.0845 23.496 -92.0845 8.76235 -35.7835 23.496 -35.7835 12.5028 GPRESSAVG: 45899000 81.8234 -92.3987 22.7457 -94.0166 8.97244 -37.5617 23.505 -35.7852 11.8622 TIMING: 45899000 CPU: 42012.6, 0.00844784/step Wall: 42012.6, 0.00844784/step, 9.6235 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45899000 1837.7448 10231.3927 6895.0268 83.4867 -67617.5988 -694.0876 0.0000 0.0000 22087.9739 -27176.0615 312.1363 -49264.0354 -26997.0866 309.5554 -328.3824 -311.3816 310697.7087 33.9934 34.2193 PRESSURE: 45899500 -6.32263 127.171 86.5696 127.171 -267.122 -168.835 86.5696 -168.835 -41.028 GPRESSURE: 45899500 159.881 -72.2324 48.0346 47.2578 -324.463 1.62489 -1.21886 -150.561 -160.685 PRESSAVG: 45899500 125.639 -39.1088 19.4085 -39.1088 -121.132 -25.4346 19.4085 -25.4346 0.574781 GPRESSAVG: 45899500 125.978 -36.5466 18.018 -38.2788 -120.767 -24.3332 20.2831 -26.9414 -1.51904 TIMING: 45899500 CPU: 42016.8, 0.00841139/step Wall: 42016.8, 0.00841139/step, 9.58081 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45899500 1865.9994 10309.9838 6886.4977 84.3351 -67504.7664 -870.7536 0.0000 0.0000 21843.8202 -27384.8837 308.6861 -49228.7039 -27223.7463 309.5804 -104.8243 -108.4225 309243.5446 1.6939 1.2308 LDB: ============= START OF LOAD BALANCING ============== 42019 LDB: ============== END OF LOAD BALANCING =============== 42019 LDB: =============== DONE WITH MIGRATION ================ 42019 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42019.4 LDB: Largest compute 2942 load 0.041731 is 14.0% of average load 0.298914 LDB: Average compute 0.010297 is 3.4% of average load 0.298914 LDB: TIME 42019.4 LOAD: AVG 0.298914 MAX 0.325833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42019.4 LOAD: AVG 0.298914 MAX 0.325833 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42019.4 LOAD: AVG 0.298914 MAX 0.314457 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42019.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42019.4 WRITING COORDINATES TO DCD FILE AT STEP 45900000 WRITING COORDINATES TO RESTART FILE AT STEP 45900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45900000 -381.38 -114.986 7.95063 -114.986 287.565 -117.462 7.95063 -117.462 -646.314 GPRESSURE: 45900000 -382.786 -15.307 -20.6265 -147.487 187.304 -174.194 -25.784 -70.2839 -458.452 PRESSAVG: 45900000 75.2483 -35.0683 45.0979 -35.0683 6.66597 17.3893 45.0979 17.3893 22.8532 GPRESSAVG: 45900000 75.8499 -36.7291 44.7353 -36.0191 5.85522 16.1286 43.7117 20.1179 23.7538 TIMING: 45900000 CPU: 42021.1, 0.00851564/step Wall: 42021.1, 0.00851564/step, 9.69837 hours remaining, 3851.671875 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: 45900000 1918.0218 10299.2622 6936.8624 89.0246 -67979.0235 -539.5470 0.0000 0.0000 21779.2221 -27496.1774 307.7732 -49275.3995 -27326.8551 309.4861 -246.7097 -217.9779 310045.4076 34.9225 35.1530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45900000 PRESSURE: 45900500 362.338 461.836 34.6809 461.836 338.569 26.6161 34.6809 26.6161 41.5301 GPRESSURE: 45900500 439.859 287.461 114.262 290.678 380.644 145.05 138.733 75.2652 -19.5801 PRESSAVG: 45900500 36.1787 -13.9296 -9.44865 -13.9296 -11.9364 51.3941 -9.44865 51.3941 1.29974 GPRESSAVG: 45900500 35.8066 -13.8033 -9.65265 -15.7823 -9.8735 52.2789 -8.39846 53.0258 0.622382 TIMING: 45900500 CPU: 42025.2, 0.0083758/step Wall: 42025.2, 0.0083758/step, 9.53794 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45900500 1833.4433 10299.9783 6873.6793 80.0513 -68035.2566 -551.2062 0.0000 0.0000 21835.2713 -27664.0394 308.5652 -49499.3107 -27495.3293 308.5528 247.4789 266.9744 309785.8495 8.5140 8.8518 PRESSURE: 45901000 28.9548 -373.757 -136.572 -373.757 -214.577 -463.578 -136.572 -463.578 97.3678 GPRESSURE: 45901000 24.226 -340.65 -13.9789 -352.11 -186.054 -440.358 -223.843 -455.502 99.8379 PRESSAVG: 45901000 27.2581 6.80542 25.5649 6.80542 -38.2107 -19.0349 25.5649 -19.0349 6.83131 GPRESSAVG: 45901000 26.7469 4.05784 25.1438 8.55208 -39.1061 -18.2609 25.7856 -22.1449 6.73367 TIMING: 45901000 CPU: 42029.4, 0.0084078/step Wall: 42029.4, 0.0084078/step, 9.57321 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45901000 1933.1936 10248.4837 6839.4490 83.1102 -67771.0644 -698.6833 0.0000 0.0000 22051.9174 -27313.5936 311.6268 -49365.5110 -27151.0906 309.2319 -29.4182 -20.6634 310840.0538 -1.3738 -1.8752 LDB: ============= START OF LOAD BALANCING ============== 42032.5 LDB: ============== END OF LOAD BALANCING =============== 42032.5 LDB: =============== DONE WITH MIGRATION ================ 42032.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42032.9 LDB: Largest compute 952 load 0.039513 is 13.3% of average load 0.297302 LDB: Average compute 0.010222 is 3.4% of average load 0.297302 LDB: TIME 42032.9 LOAD: AVG 0.297302 MAX 0.326205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42032.9 LOAD: AVG 0.297302 MAX 0.326205 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42032.9 LOAD: AVG 0.297302 MAX 0.313394 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42032.9 LDB: =============== DONE WITH MIGRATION ================ 42032.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45901500 270.234 -269.301 -372.873 -269.301 333.029 174.449 -372.873 174.449 461.275 GPRESSURE: 45901500 359.471 -47.8971 -288.654 -129.115 400.147 193.475 -465.871 -63.8868 361.185 PRESSAVG: 45901500 16.6837 43.3162 -19.6511 43.3162 -23.1431 -28.2172 -19.6511 -28.2172 0.155169 GPRESSAVG: 45901500 19.4799 45.4329 -20.8152 41.8534 -23.5919 -28.3367 -19.0154 -29.9951 -0.735364 TIMING: 45901500 CPU: 42033.7, 0.00844495/step Wall: 42033.7, 0.00844495/step, 9.61434 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45901500 1871.3933 10328.4177 6895.6241 84.2906 -67732.2502 -554.0726 0.0000 0.0000 22090.5072 -27016.0899 312.1721 -49106.5971 -26848.4348 310.7142 354.8463 373.6008 310545.9169 -2.1014 -1.6158 PRESSURE: 45902000 -302.481 -242.723 126.79 -242.723 -180.625 -52.6312 126.79 -52.6312 239.734 GPRESSURE: 45902000 -402.492 -247.562 171.753 -90.9063 -69.7511 -39.4284 -4.44013 56.0577 210.645 PRESSAVG: 45902000 63.355 -35.2339 -64.4805 -35.2339 -9.25697 -24.1084 -64.4805 -24.1084 29.6512 GPRESSAVG: 45902000 63.1559 -36.613 -65.4973 -35.7725 -11.0355 -23.5782 -66.7074 -22.9464 28.6515 TIMING: 45902000 CPU: 42037.9, 0.00837635/step Wall: 42037.9, 0.00837635/step, 9.53508 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45902000 1853.8064 10306.5515 6904.2369 80.7718 -67620.5352 -668.1418 0.0000 0.0000 21882.2810 -27261.0294 309.2296 -49143.3104 -27086.1869 311.5604 -81.1240 -87.1996 311952.1761 27.9164 26.9240 PRESSURE: 45902500 -360.562 508.684 505.979 508.684 -202.4 -86.4616 505.979 -86.4616 33.5416 GPRESSURE: 45902500 -269.461 324.155 508.108 455.252 -247.006 -132.884 641.594 -334.38 23.2454 PRESSAVG: 45902500 -0.124413 6.26787 18.1285 6.26787 -36.5826 -7.04073 18.1285 -7.04073 -3.21031 GPRESSAVG: 45902500 -1.63544 7.58858 20.1911 5.2154 -35.5826 -7.79345 17.4312 -7.03045 -4.54707 TIMING: 45902500 CPU: 42042.1, 0.00841397/step Wall: 42042.1, 0.00841397/step, 9.57673 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45902500 1880.8332 10261.0772 6862.3493 92.7343 -67656.5398 -746.5954 0.0000 0.0000 22089.4042 -27216.7371 312.1565 -49306.1412 -27035.8833 309.8424 -176.4733 -164.4073 311255.8809 -13.3058 -13.9217 LDB: ============= START OF LOAD BALANCING ============== 42046 LDB: ============== END OF LOAD BALANCING =============== 42046 LDB: =============== DONE WITH MIGRATION ================ 42046 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42046.3 LDB: Largest compute 132 load 0.038808 is 13.0% of average load 0.297521 LDB: Average compute 0.010222 is 3.4% of average load 0.297521 LDB: TIME 42046.3 LOAD: AVG 0.297521 MAX 0.327364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42046.3 LOAD: AVG 0.297521 MAX 0.327364 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42046.3 LOAD: AVG 0.297521 MAX 0.313163 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42046.3 LDB: =============== DONE WITH MIGRATION ================ 42046.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45903000 604.615 124.553 248.083 124.553 894.281 -32.0995 248.083 -32.0995 -229.64 GPRESSURE: 45903000 628.111 170.709 294.813 125.022 796.769 7.25818 256.685 -152.866 -117.185 PRESSAVG: 45903000 -23.1948 10.1085 -23.6822 10.1085 -34.7089 60.1455 -23.6822 60.1455 6.78698 GPRESSAVG: 45903000 -22.8217 9.38324 -23.4381 10.6109 -35.3366 62.15 -21.8317 59.4741 8.25036 TIMING: 45903000 CPU: 42046.3, 0.00840097/step Wall: 42046.3, 0.00840097/step, 9.56077 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45903000 1879.7513 10359.9743 6793.8166 86.7981 -68007.4335 -419.5228 0.0000 0.0000 22257.3343 -27049.2817 314.5296 -49306.6160 -26871.7540 311.2719 423.0854 435.8984 311174.8404 -17.0389 -16.6360 PRESSURE: 45903500 584.518 -289.093 15.3377 -289.093 344.335 511.465 15.3377 511.465 171.013 GPRESSURE: 45903500 591.922 -197.222 230.263 -212.951 405.009 510.05 -241.934 208.885 194.683 PRESSAVG: 45903500 57.657 -32.3037 2.88875 -32.3037 -53.6512 4.49183 2.88875 4.49183 1.70381 GPRESSAVG: 45903500 57.7883 -32.849 5.20551 -31.7307 -51.2786 2.73302 3.5284 2.84516 2.67105 TIMING: 45903500 CPU: 42050.5, 0.00842159/step Wall: 42050.5, 0.00842159/step, 9.58306 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45903500 1796.2393 10322.1039 6843.3710 79.7091 -67691.9464 -758.8333 0.0000 0.0000 21992.0980 -27417.2585 310.7814 -49409.3565 -27249.8768 310.6646 366.6218 397.2046 311293.6460 1.9032 3.0603 PRESSURE: 45904000 88.2111 79.5628 -207.485 79.5628 -166.838 332.257 -207.485 332.257 82.7302 GPRESSURE: 45904000 207.272 -57.2882 -169.803 281.016 -187.21 370.664 -250.015 449.53 103.706 PRESSAVG: 45904000 26.9338 20.8372 70.878 20.8372 -32.0138 -29.3153 70.878 -29.3153 -22.3387 GPRESSAVG: 45904000 29.5483 19.089 71.3346 20.8775 -31.4876 -30.6272 70.3569 -28.2456 -22.2973 TIMING: 45904000 CPU: 42054.7, 0.00841371/step Wall: 42054.7, 0.00841371/step, 9.57294 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45904000 1855.2367 10328.5873 6827.3299 84.0808 -67580.3424 -778.9592 0.0000 0.0000 21831.0891 -27432.9778 308.5061 -49264.0669 -27268.0803 309.0164 1.3678 41.2558 311073.0461 -9.1396 -8.0788 LDB: ============= START OF LOAD BALANCING ============== 42059.4 LDB: ============== END OF LOAD BALANCING =============== 42059.4 LDB: =============== DONE WITH MIGRATION ================ 42059.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42059.8 LDB: Largest compute 952 load 0.040321 is 13.5% of average load 0.297730 LDB: Average compute 0.010229 is 3.4% of average load 0.297730 LDB: TIME 42059.8 LOAD: AVG 0.29773 MAX 0.322108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42059.8 LOAD: AVG 0.29773 MAX 0.322108 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42059.8 LOAD: AVG 0.29773 MAX 0.313755 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42059.8 LDB: =============== DONE WITH MIGRATION ================ 42059.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45904500 518.402 142.819 177.132 142.819 488.113 266.878 177.132 266.878 -868.906 GPRESSURE: 45904500 470.659 232.325 142.318 169.098 586.336 332.929 238.424 216.511 -765.548 PRESSAVG: 45904500 10.6891 41.7183 13.7419 41.7183 17.9144 4.02932 13.7419 4.02932 3.22475 GPRESSAVG: 45904500 10.6878 43.8362 12.4986 40.2414 19.7501 6.2062 14.5279 2.55038 3.49301 TIMING: 45904500 CPU: 42058.9, 0.00839504/step Wall: 42058.9, 0.00839504/step, 9.55052 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45904500 1838.2033 10291.1573 6860.8098 80.9920 -67670.0059 -692.1421 0.0000 0.0000 21766.6808 -27524.3048 307.5960 -49290.9856 -27362.2671 309.4627 45.8694 97.1489 310026.8560 10.6094 11.3103 PRESSURE: 45905000 -379.338 204.067 -348.572 204.067 -182.155 179.22 -348.572 179.22 -215.801 GPRESSURE: 45905000 -256.797 71.5523 -412.178 318.485 -223.011 65.0888 -358.026 276.887 -233.931 PRESSAVG: 45905000 15.0005 48.7183 -38.4966 48.7183 -10.3195 -9.83809 -38.4966 -9.83809 23.3044 GPRESSAVG: 45905000 16.1997 47.3234 -41.15 50.0429 -8.35008 -11.513 -39.6289 -6.62878 21.7536 TIMING: 45905000 CPU: 42063, 0.00833956/step Wall: 42063, 0.00833956/step, 9.48625 hours remaining, 3851.671875 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: 45905000 1875.0768 10318.4224 6892.0036 80.5235 -67668.3026 -774.9212 0.0000 0.0000 21879.3987 -27397.7988 309.1888 -49277.1976 -27224.6311 309.2668 -259.0977 -237.9133 310647.5891 9.3285 9.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45905000 WRITING COORDINATES TO DCD FILE AT STEP 45905000 WRITING COORDINATES TO RESTART FILE AT STEP 45905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45905500 398.459 126.077 62.2414 126.077 289.326 123.619 62.2414 123.619 145.569 GPRESSURE: 45905500 422.966 205.811 -55.1307 -4.02984 273.702 144.471 -137.06 265.106 146.679 PRESSAVG: 45905500 10.1246 109.561 -0.372119 109.561 -69.7929 7.89223 -0.372119 7.89223 0.123119 GPRESSAVG: 45905500 10.4109 107.774 -2.35483 109.697 -71.1188 9.48864 -1.45921 6.56317 -0.592516 TIMING: 45905500 CPU: 42067.3, 0.00841932/step Wall: 42067.3, 0.00841932/step, 9.57581 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45905500 1900.5374 10335.4661 6906.7787 79.5317 -67768.7320 -590.6094 0.0000 0.0000 21910.8821 -27226.1453 309.6337 -49137.0275 -27057.2239 309.2739 277.7846 281.1156 310825.6855 -19.8484 -20.4335 LDB: ============= START OF LOAD BALANCING ============== 42072.9 LDB: ============== END OF LOAD BALANCING =============== 42072.9 LDB: =============== DONE WITH MIGRATION ================ 42072.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42073.2 LDB: Largest compute 952 load 0.038092 is 12.8% of average load 0.297509 LDB: Average compute 0.010205 is 3.4% of average load 0.297509 LDB: TIME 42073.2 LOAD: AVG 0.297509 MAX 0.322463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42073.2 LOAD: AVG 0.297509 MAX 0.322463 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42073.2 LOAD: AVG 0.297509 MAX 0.313792 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42073.2 LDB: =============== DONE WITH MIGRATION ================ 42073.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45906000 111.073 -116.804 -370.218 -116.804 314.599 -170.593 -370.218 -170.593 304.59 GPRESSURE: 45906000 380.115 -256.657 -246.105 32.3232 222.639 -211.697 -399.853 -64.0722 221.517 PRESSAVG: 45906000 30.7293 36.7205 -33.57 36.7205 -13.6337 -3.70479 -33.57 -3.70479 22.5676 GPRESSAVG: 45906000 30.7817 36.9901 -31.6688 35.8717 -15.9849 -5.94588 -34.6102 -3.33717 22.9621 TIMING: 45906000 CPU: 42071.5, 0.0084916/step Wall: 42071.5, 0.0084916/step, 9.65684 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45906000 1814.3422 10480.1691 6825.3369 84.8801 -67838.7825 -540.1098 0.0000 0.0000 21811.9412 -27362.2227 308.2356 -49174.1640 -27188.2476 309.4194 243.4206 274.7570 311198.1123 13.2211 12.5863 PRESSURE: 45906500 -150.678 345.492 8.39552 345.492 400.841 -282.601 8.39552 -282.601 -499.633 GPRESSURE: 45906500 -41.2271 369.965 11.7382 234.235 301.143 -209.607 13.8228 -183.342 -445.841 PRESSAVG: 45906500 57.8625 5.10653 26.1282 5.10653 -39.3221 -24.5381 26.1282 -24.5381 -4.51442 GPRESSAVG: 45906500 56.1806 3.31127 25.1856 5.58524 -38.5651 -24.7656 25.2296 -26.4214 -2.85209 TIMING: 45906500 CPU: 42075.7, 0.00837493/step Wall: 42075.7, 0.00837493/step, 9.52299 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45906500 1865.7637 10389.8961 6819.8080 77.3282 -67604.7408 -656.6408 0.0000 0.0000 21935.3513 -27173.2342 309.9795 -49108.5855 -27005.1471 309.9089 -83.1567 -61.9749 311274.1526 4.6753 4.9211 PRESSURE: 45907000 -68.7492 -191.802 -115.923 -191.802 290.513 -14.1271 -115.923 -14.1271 198.081 GPRESSURE: 45907000 -8.05806 -359.495 -174.532 28.4959 338.382 56.2837 -349.894 -84.2063 56.6037 PRESSAVG: 45907000 16.8063 -12.4024 29.5108 -12.4024 -20.7578 -11.991 29.5108 -11.991 -13.6425 GPRESSAVG: 45907000 16.9275 -12.1311 28.7868 -13.7547 -20.4016 -11.8827 29.5583 -12.4324 -14.5697 TIMING: 45907000 CPU: 42079.9, 0.00839024/step Wall: 42079.9, 0.00839024/step, 9.53924 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45907000 1866.7961 10311.5037 6774.2419 77.9391 -67465.1523 -821.2339 0.0000 0.0000 22030.3546 -27225.5507 311.3221 -49255.9053 -27051.9548 310.9681 139.9483 128.9758 309640.5422 -5.8647 -6.0146 PRESSURE: 45907500 303.637 -192.557 -176.301 -192.557 -351.729 120.067 -176.301 120.067 -358.527 GPRESSURE: 45907500 72.7771 145.797 -187.724 -224.51 -103.652 395.947 109.541 167.92 -291.706 PRESSAVG: 45907500 58.0301 13.0322 41.2663 13.0322 -29.5088 31.366 41.2663 31.366 4.56216 GPRESSAVG: 45907500 58.5262 12.6862 41.1363 12.7033 -30.8002 32.0877 41.8298 31.2109 4.83395 TIMING: 45907500 CPU: 42084.1, 0.0084078/step Wall: 42084.1, 0.0084078/step, 9.55803 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45907500 1903.8887 10334.9691 6951.8940 88.1687 -67645.8234 -576.4115 0.0000 0.0000 21853.5767 -27089.7377 308.8239 -48943.3143 -26920.6355 310.2088 -135.5398 -107.5269 311067.3908 11.0278 10.8533 LDB: ============= START OF LOAD BALANCING ============== 42086.3 LDB: ============== END OF LOAD BALANCING =============== 42086.3 LDB: =============== DONE WITH MIGRATION ================ 42086.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42086.7 LDB: Largest compute 952 load 0.041987 is 14.1% of average load 0.297022 LDB: Average compute 0.010201 is 3.4% of average load 0.297022 LDB: TIME 42086.7 LOAD: AVG 0.297022 MAX 0.322949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42086.7 LOAD: AVG 0.297022 MAX 0.322949 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42086.7 LOAD: AVG 0.297022 MAX 0.313224 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42086.7 LDB: =============== DONE WITH MIGRATION ================ 42086.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45908000 425.4 119.822 -41.4232 119.822 375.347 -222.776 -41.4232 -222.776 2.7795 GPRESSURE: 45908000 618.478 228.09 -116.991 165.299 334.613 -171.808 -2.07924 -68.7528 -65.4429 PRESSAVG: 45908000 49.6679 -0.775192 -7.7553 -0.775192 -37.8057 -10.5866 -7.7553 -10.5866 12.3757 GPRESSAVG: 45908000 50.7928 0.63845 -8.76559 -1.18469 -38.1144 -11.4504 -8.92143 -11.2443 12.8915 TIMING: 45908000 CPU: 42088.3, 0.00836905/step Wall: 42088.3, 0.00836905/step, 9.51282 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45908000 1856.1831 10418.9529 6851.9226 76.4165 -67715.9674 -599.4172 0.0000 0.0000 22069.8175 -27042.0921 311.8797 -49111.9096 -26878.9127 310.9805 267.8420 295.8827 311543.7821 8.0793 8.5233 PRESSURE: 45908500 309.689 343.124 334.556 343.124 -839.92 -206.783 334.556 -206.783 -631.904 GPRESSURE: 45908500 184.727 317.688 418.118 219.507 -652.831 -217.863 286.433 156.02 -590.913 PRESSAVG: 45908500 7.13843 20.2495 -2.20932 20.2495 -33.6051 6.95936 -2.20932 6.95936 -7.67229 GPRESSAVG: 45908500 6.53689 19.8432 -2.22176 21.3352 -33.3482 9.43095 -0.777061 4.87955 -6.77669 TIMING: 45908500 CPU: 42092.5, 0.00838075/step Wall: 42092.5, 0.00838075/step, 9.52496 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45908500 1888.1105 10424.0547 6853.9145 86.8768 -67696.3763 -654.6880 0.0000 0.0000 21984.3048 -27113.8030 310.6713 -49098.1078 -26932.3285 310.8769 -387.3783 -353.0056 311019.5639 -11.3797 -11.1960 PRESSURE: 45909000 -232.44 -75.1198 216.028 -75.1198 525.644 -16.1597 216.028 -16.1597 807.737 GPRESSURE: 45909000 -86.0405 -208.072 192.165 -145.776 508.123 15.1405 138.505 -168.08 672.738 PRESSAVG: 45909000 17.288 -1.84192 3.04456 -1.84192 79.6509 13.2809 3.04456 13.2809 23.2713 GPRESSAVG: 45909000 16.0397 -1.98823 2.80991 -1.54187 78.6525 14.0141 4.18925 14.9256 23.2759 TIMING: 45909000 CPU: 42096.7, 0.00840874/step Wall: 42096.7, 0.00840874/step, 9.5556 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45909000 1852.5597 10345.0521 6860.5540 82.1088 -67833.0867 -477.7488 0.0000 0.0000 21943.2503 -27227.3107 310.0911 -49170.5610 -27059.6987 310.9978 366.9804 364.9404 309942.6232 40.0700 39.3227 LDB: ============= START OF LOAD BALANCING ============== 42099.8 LDB: ============== END OF LOAD BALANCING =============== 42099.8 LDB: =============== DONE WITH MIGRATION ================ 42099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42100.1 LDB: Largest compute 952 load 0.042900 is 14.4% of average load 0.297357 LDB: Average compute 0.010223 is 3.4% of average load 0.297357 LDB: TIME 42100.1 LOAD: AVG 0.297357 MAX 0.323855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42100.1 LOAD: AVG 0.297357 MAX 0.323855 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42100.1 LOAD: AVG 0.297357 MAX 0.313612 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42100.1 LDB: =============== DONE WITH MIGRATION ================ 42100.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45909500 382.622 -574.98 33.0038 -574.98 822.395 183.041 33.0038 183.041 141.504 GPRESSURE: 45909500 492.642 -324.651 17.2395 -488.73 857.516 168.092 19.4322 142.495 73.6201 PRESSAVG: 45909500 23.6753 -9.13618 27.48 -9.13618 35.6603 68.9707 27.48 68.9707 -1.28455 GPRESSAVG: 45909500 24.3624 -7.59266 27.7746 -9.05142 34.5784 69.3327 27.2452 67.0618 -0.45155 TIMING: 45909500 CPU: 42100.9, 0.0084072/step Wall: 42100.9, 0.0084072/step, 9.55268 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45909500 1852.9564 10328.9974 6833.7204 70.9976 -67760.9869 -522.3720 0.0000 0.0000 22029.7962 -27166.8908 311.3142 -49196.6870 -26988.3089 309.1559 448.8403 474.5926 310509.4915 19.3503 19.4964 WRITING COORDINATES TO DCD FILE AT STEP 45910000 WRITING COORDINATES TO RESTART FILE AT STEP 45910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45910000 434.065 424.249 -205.309 424.249 255.03 127.922 -205.309 127.922 -190.331 GPRESSURE: 45910000 344.997 443.488 -102.829 349.727 307.591 284.99 -162.993 177.38 -147.925 PRESSAVG: 45910000 -30.1863 -0.269303 -37.6873 -0.269303 49.6712 30.9932 -37.6873 30.9932 -15.8124 GPRESSAVG: 45910000 -30.6799 -1.0074 -39.2623 -1.34053 52.28 30.485 -37.8972 31.1515 -16.605 TIMING: 45910000 CPU: 42105.1, 0.00840325/step Wall: 42105.1, 0.00840324/step, 9.54702 hours remaining, 3851.671875 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: 45910000 1828.6123 10438.1607 6882.5115 85.9458 -67722.8180 -567.3894 0.0000 0.0000 22010.2409 -27044.7362 311.0378 -49054.9771 -26869.3298 311.2549 166.2543 168.2207 310689.4156 1.2242 1.6650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45910000 PRESSURE: 45910500 -316.931 36.7766 337.773 36.7766 273.483 448.343 337.773 448.343 15.3779 GPRESSURE: 45910500 -215.867 -24.9192 299.14 114.62 275.17 126.293 192.392 287.786 -16.5074 PRESSAVG: 45910500 32.6343 -5.18433 -29.2519 -5.18433 11.5304 22.5416 -29.2519 22.5416 -15.7181 GPRESSAVG: 45910500 34.39 -4.95503 -30.6603 -6.41278 8.88264 22.9107 -27.0565 22.3488 -13.7581 TIMING: 45910500 CPU: 42109.3, 0.00845261/step Wall: 42109.3, 0.00845262/step, 9.60194 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45910500 1899.3719 10399.3049 6828.5959 86.4560 -67707.4894 -573.7626 0.0000 0.0000 21842.9294 -27224.5940 308.6735 -49067.5234 -27062.3987 310.6093 -9.3568 14.2652 311070.8550 9.4822 9.8382 LDB: ============= START OF LOAD BALANCING ============== 42113.2 LDB: ============== END OF LOAD BALANCING =============== 42113.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42113.2 LDB: ============= START OF LOAD BALANCING ============== 42113.6 LDB: Largest compute 952 load 0.043201 is 14.6% of average load 0.296756 LDB: Average compute 0.010193 is 3.4% of average load 0.296756 LDB: TIME 42113.6 LOAD: AVG 0.296756 MAX 0.320466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42113.6 LOAD: AVG 0.296756 MAX 0.320466 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42113.6 LOAD: AVG 0.296756 MAX 0.312533 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42113.6 LDB: =============== DONE WITH MIGRATION ================ 42113.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45911000 106.737 -489.925 -21.1787 -489.925 15.7473 -381.856 -21.1787 -381.856 344.559 GPRESSURE: 45911000 37.3681 -411.114 -179.113 -497.135 149.874 -361.502 -41.8412 -255.535 361.664 PRESSAVG: 45911000 41.3496 -33.4541 -61.4716 -33.4541 -47.075 31.3993 -61.4716 31.3993 3.64245 GPRESSAVG: 45911000 40.908 -32.5912 -60.1933 -33.2171 -49.4918 32.9012 -61.8058 31.4945 4.12564 TIMING: 45911000 CPU: 42113.5, 0.00839769/step Wall: 42113.5, 0.00839769/step, 9.53838 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45911000 1895.1671 10337.3668 6822.2378 82.2577 -67546.2969 -633.3677 0.0000 0.0000 22170.4248 -26872.2103 313.3015 -49042.6351 -26693.8508 310.7332 155.6812 182.9687 311721.0834 -0.6943 -1.4860 PRESSURE: 45911500 -102.567 98.6656 -377.661 98.6656 -470.777 175.051 -377.661 175.051 428.536 GPRESSURE: 45911500 24.6903 119.936 -299.123 129.078 -523.251 64.3799 -354.048 103.825 400.507 PRESSAVG: 45911500 22.4391 -10.121 -6.65205 -10.121 47.8956 -48.0536 -6.65205 -48.0536 16.1984 GPRESSAVG: 45911500 21.3785 -9.30259 -6.42002 -9.3949 48.6985 -49.017 -4.71138 -49.2892 17.5262 TIMING: 45911500 CPU: 42117.7, 0.008369/step Wall: 42117.7, 0.008369/step, 9.50463 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45911500 1915.9432 10378.2279 6821.5670 80.8499 -67493.7867 -633.3586 0.0000 0.0000 21972.5688 -26957.9886 310.5055 -48930.5574 -26780.4598 311.2223 -48.2696 -32.6844 311104.2934 28.8443 29.2011 PRESSURE: 45912000 87.0527 68.2634 42.4432 68.2634 -73.6078 203.743 42.4432 203.743 -279.692 GPRESSURE: 45912000 191.584 124.248 -10.4706 76.958 -15.5068 186.46 80.8621 225.063 -316.156 PRESSAVG: 45912000 2.34611 -19.6994 0.75684 -19.6994 4.55595 1.23532 0.75684 1.23532 -4.15705 GPRESSAVG: 45912000 2.0702 -19.1119 0.15164 -19.0341 4.65763 1.07258 2.01016 -0.880481 -5.17176 TIMING: 45912000 CPU: 42121.9, 0.00838018/step Wall: 42121.9, 0.00838018/step, 9.51616 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45912000 1882.6793 10326.0509 6865.0155 82.8443 -67604.4995 -618.3857 0.0000 0.0000 22132.7204 -26933.5748 312.7686 -49066.2952 -26759.1072 311.6198 -88.7491 -46.6927 312020.9356 0.9150 0.5187 LDB: ============= START OF LOAD BALANCING ============== 42126.6 LDB: ============== END OF LOAD BALANCING =============== 42126.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42126.6 LDB: ============= START OF LOAD BALANCING ============== 42126.9 LDB: Largest compute 952 load 0.039906 is 13.5% of average load 0.296131 LDB: Average compute 0.010158 is 3.4% of average load 0.296131 LDB: TIME 42127 LOAD: AVG 0.296131 MAX 0.321228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42127 LOAD: AVG 0.296131 MAX 0.321228 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42127 LOAD: AVG 0.296131 MAX 0.311279 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42127 LDB: =============== DONE WITH MIGRATION ================ 42127 Info: useSync: 1 useProxySync: 0 PRESSURE: 45912500 -143.544 -91.5665 -193.556 -91.5665 420.83 -82.9738 -193.556 -82.9738 -200.806 GPRESSURE: 45912500 19.942 -112.013 -81.0707 -33.8984 365.789 12.793 -22.4219 18.8969 -261.721 PRESSAVG: 45912500 -18.2521 -15.181 -44.2133 -15.181 7.12268 56.6581 -44.2133 56.6581 7.41601 GPRESSAVG: 45912500 -17.4571 -15.8512 -44.3266 -16.6653 6.44924 57.4686 -43.2707 57.7416 8.27373 TIMING: 45912500 CPU: 42126.1, 0.00836727/step Wall: 42126.1, 0.00836727/step, 9.50034 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45912500 1858.5240 10418.4967 6901.1468 83.7580 -67417.7706 -691.8588 0.0000 0.0000 21898.0342 -26949.6697 309.4522 -48847.7039 -26784.7118 310.9368 25.4935 41.3366 313477.3209 -1.2378 -0.9114 PRESSURE: 45913000 308.972 -187.567 -143.19 -187.567 -249.376 -18.7034 -143.19 -18.7034 -43.1955 GPRESSURE: 45913000 250.877 -339.982 -106.209 -238.37 -286.638 177.011 8.88229 62.7314 74.3272 PRESSAVG: 45913000 -8.142 -80.1241 2.51577 -80.1241 24.9901 29.3342 2.51577 29.3342 7.26684 GPRESSAVG: 45913000 -5.17988 -79.0791 2.95572 -79.0118 25.7371 26.6853 1.38624 28.8391 5.87398 TIMING: 45913000 CPU: 42130.2, 0.00831538/step Wall: 42130.2, 0.00831538/step, 9.44026 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45913000 1912.8843 10510.4351 6939.2860 94.7459 -67746.3931 -558.4377 0.0000 0.0000 21980.1311 -26867.3485 310.6123 -48847.4796 -26700.4956 311.2475 5.4669 12.8553 311094.4239 8.0383 8.8104 PRESSURE: 45913500 -137.07 208.349 504.072 208.349 385.699 -15.4137 504.072 -15.4137 -357.661 GPRESSURE: 45913500 -199.869 150.677 429.146 190.496 231.453 64.1222 480.201 -48.6591 -96.0112 PRESSAVG: 45913500 1.4862 -39.1347 -21.8652 -39.1347 -43.0197 0.783471 -21.8652 0.783471 34.7443 GPRESSAVG: 45913500 -0.269374 -37.9731 -24.536 -37.5289 -39.9867 3.4426 -22.7467 -0.603496 35.6643 TIMING: 45913500 CPU: 42134.4, 0.00830209/step Wall: 42134.4, 0.00830208/step, 9.42402 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45913500 1892.8032 10531.8796 6861.5291 77.1649 -67651.8697 -609.6294 0.0000 0.0000 22070.8443 -26827.2781 311.8942 -48898.1225 -26651.8358 312.1826 -36.3441 -21.4759 311788.2211 -2.2631 -1.5306 LDB: ============= START OF LOAD BALANCING ============== 42140 LDB: ============== END OF LOAD BALANCING =============== 42140 LDB: =============== DONE WITH MIGRATION ================ 42140 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42140.3 LDB: Largest compute 138 load 0.038779 is 13.0% of average load 0.297283 LDB: Average compute 0.010227 is 3.4% of average load 0.297283 LDB: TIME 42140.3 LOAD: AVG 0.297283 MAX 0.326473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42140.3 LOAD: AVG 0.297283 MAX 0.326473 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42140.3 LOAD: AVG 0.297283 MAX 0.313568 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42140.3 LDB: =============== DONE WITH MIGRATION ================ 42140.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45914000 300.198 298.096 97.9737 298.096 -420.715 41.0874 97.9737 41.0874 -322.77 GPRESSURE: 45914000 86.2173 169.698 89.8374 326.162 -299.252 122.195 225.841 20.3182 -245.536 PRESSAVG: 45914000 7.57829 -18.939 -27.125 -18.939 73.9548 5.06115 -27.125 5.06115 12.9592 GPRESSAVG: 45914000 8.13819 -19.251 -27.5527 -16.9048 72.463 3.96957 -27.872 4.22375 13.0455 TIMING: 45914000 CPU: 42138.6, 0.00841636/step Wall: 42138.6, 0.00841636/step, 9.55257 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45914000 1855.9300 10384.8673 6916.4347 84.1099 -67793.3440 -568.7238 0.0000 0.0000 22008.5191 -27112.2068 311.0135 -49120.7259 -26940.6709 311.1064 -147.7625 -152.8570 310836.8616 31.4974 31.2156 PRESSURE: 45914500 708.551 158.734 143.141 158.734 597.207 -138.679 143.141 -138.679 845.017 GPRESSURE: 45914500 731.877 354.169 -56.1196 173.759 789.403 -74.5984 271.659 -181.374 723.355 PRESSAVG: 45914500 -29.0506 35.2825 -31.7346 35.2825 -9.05081 1.87252 -31.7346 1.87252 13.5036 GPRESSAVG: 45914500 -30.7224 38.2637 -30.6841 37.0601 -9.48202 1.82329 -32.5865 2.51407 14.0338 TIMING: 45914500 CPU: 42142.7, 0.00830989/step Wall: 42142.7, 0.00830989/step, 9.43057 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45914500 1831.2642 10183.6728 6875.6476 82.6949 -68105.3741 -205.8660 0.0000 0.0000 21995.6054 -27342.3551 310.8310 -49337.9605 -27168.8798 310.1731 716.9252 748.2116 309680.2923 -8.1993 -8.7235 WRITING COORDINATES TO DCD FILE AT STEP 45915000 WRITING COORDINATES TO RESTART FILE AT STEP 45915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45915000 -155.754 88.1645 52.6265 88.1645 -484.965 251.137 52.6265 251.137 563.287 GPRESSURE: 45915000 -155.712 -3.70162 197.264 -33.817 -418.253 119.755 -380.611 131.14 540.406 PRESSAVG: 45915000 23.0194 7.58137 -80.4191 7.58137 -10.2444 -25.5755 -80.4191 -25.5755 -4.57682 GPRESSAVG: 45915000 21.8815 4.54823 -78.6482 5.75044 -9.67224 -25.7591 -79.4891 -26.0874 -4.44056 TIMING: 45915000 CPU: 42146.9, 0.00836967/step Wall: 42146.9, 0.00836966/step, 9.49724 hours remaining, 3851.671875 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: 45915000 1886.9616 10435.8301 6837.4664 64.7854 -67797.2608 -654.7995 0.0000 0.0000 21734.3447 -27492.6720 307.1390 -49227.0168 -27322.6842 309.7226 -25.8110 -11.1862 312139.4336 2.7327 2.5896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45915000 PRESSURE: 45915500 -47.5495 90.6824 -331.351 90.6824 35.0906 27.4218 -331.351 27.4218 149.107 GPRESSURE: 45915500 -7.56818 90.2938 -439.947 93.811 107.597 -76.1036 -312.675 82.2294 110.766 PRESSAVG: 45915500 43.0894 -19.2988 -31.5894 -19.2988 -15.9379 -10.6486 -31.5894 -10.6486 27.6807 GPRESSAVG: 45915500 41.6173 -18.1257 -31.9007 -17.2806 -13.7766 -10.3904 -28.52 -9.22779 28.1073 TIMING: 45915500 CPU: 42151.1, 0.00833213/step Wall: 42151.1, 0.00833213/step, 9.4535 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45915500 1816.9609 10367.6953 6903.6093 84.7394 -67596.7186 -700.8449 0.0000 0.0000 21718.6767 -27405.8817 306.9176 -49124.5584 -27239.8206 308.5456 45.5493 70.2647 310554.9945 18.2774 18.6494 LDB: ============= START OF LOAD BALANCING ============== 42153.3 LDB: ============== END OF LOAD BALANCING =============== 42153.3 LDB: =============== DONE WITH MIGRATION ================ 42153.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42153.7 LDB: Largest compute 952 load 0.041352 is 13.9% of average load 0.296764 LDB: Average compute 0.010223 is 3.4% of average load 0.296764 LDB: TIME 42153.7 LOAD: AVG 0.296764 MAX 0.316357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42153.7 LOAD: AVG 0.296764 MAX 0.316357 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42153.7 LOAD: AVG 0.296764 MAX 0.312725 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42153.7 LDB: =============== DONE WITH MIGRATION ================ 42153.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45916000 -583.83 -207.746 -82.061 -207.746 39.6684 -87.2076 -82.061 -87.2076 -210.763 GPRESSURE: 45916000 -562.563 -186.698 -82.357 -186.062 60.2284 -149.474 -120.582 -121.891 -208.533 PRESSAVG: 45916000 -3.29651 -79.5596 -60.2153 -79.5596 6.56809 14.5453 -60.2153 14.5453 21.7412 GPRESSAVG: 45916000 -3.65722 -80.2705 -57.3455 -77.8681 4.62504 13.5758 -59.611 14.0317 21.7051 TIMING: 45916000 CPU: 42155.3, 0.00837335/step Wall: 42155.3, 0.00837336/step, 9.49911 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45916000 1853.2309 10207.7285 6902.2158 84.0225 -67921.9477 -817.7268 0.0000 0.0000 21946.7779 -27745.6988 310.1410 -49692.4767 -27579.0470 308.5460 -251.6415 -236.9560 310525.0463 8.3376 7.5576 PRESSURE: 45916500 -544.778 -57.0966 -27.3232 -57.0966 65.7931 -209.076 -27.3232 -209.076 -365.893 GPRESSURE: 45916500 -474.359 -221.772 -0.766448 -48.8857 -16.9484 -310.523 -147.294 -334.201 -293.811 PRESSAVG: 45916500 -8.15312 -6.97388 -64.2459 -6.97388 57.4059 1.7297 -64.2459 1.7297 -3.36493 GPRESSAVG: 45916500 -9.28235 -8.38583 -65.6861 -8.23391 55.7654 1.90369 -65.233 0.74286 -1.21771 TIMING: 45916500 CPU: 42159.5, 0.00837523/step Wall: 42159.5, 0.00837523/step, 9.50007 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45916500 1851.8631 10194.9093 6847.2519 91.3880 -67559.1924 -887.1083 0.0000 0.0000 21962.4262 -27498.4623 310.3621 -49460.8885 -27324.4075 309.1794 -281.6262 -261.7061 310836.7164 15.2959 15.0884 PRESSURE: 45917000 -1038.86 206.217 -46.1087 206.217 -367.227 -87.7165 -46.1087 -87.7165 -126.677 GPRESSURE: 45917000 -801.458 302.078 23.9965 314.526 -432.21 -74.2217 205.291 -31.6152 -262.705 PRESSAVG: 45917000 12.3374 -69.9295 -9.86665 -69.9295 22.9375 -4.29208 -9.86665 -4.29208 3.15852 GPRESSAVG: 45917000 10.2216 -71.0035 -10.1094 -72.0918 23.6864 -4.44828 -7.98488 -2.94117 3.89385 TIMING: 45917000 CPU: 42163.6, 0.00836629/step Wall: 42163.6, 0.00836629/step, 9.48876 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45917000 1870.7692 10388.8982 6915.9189 100.8054 -67719.9783 -764.8373 0.0000 0.0000 22075.7208 -27132.7031 311.9632 -49208.4239 -26968.7897 310.9012 -510.9195 -498.7911 311726.5492 12.8111 12.6006 LDB: ============= START OF LOAD BALANCING ============== 42166.7 LDB: ============== END OF LOAD BALANCING =============== 42166.7 LDB: =============== DONE WITH MIGRATION ================ 42166.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42167 LDB: Largest compute 952 load 0.041527 is 14.0% of average load 0.297592 LDB: Average compute 0.010210 is 3.4% of average load 0.297592 LDB: TIME 42167.1 LOAD: AVG 0.297592 MAX 0.321913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42167.1 LOAD: AVG 0.297592 MAX 0.321913 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42167.1 LOAD: AVG 0.297592 MAX 0.313476 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42167.1 LDB: =============== DONE WITH MIGRATION ================ 42167.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45917500 -598.781 65.7262 -147.041 65.7262 -389.825 56.7029 -147.041 56.7029 229.81 GPRESSURE: 45917500 -630.127 70.6966 -137.941 105.415 -298.897 -45.1527 -191.9 179.971 205.478 PRESSAVG: 45917500 59.8253 3.4624 -12.6403 3.4624 -58.0432 -14.8997 -12.6403 -14.8997 -20.1909 GPRESSAVG: 45917500 59.5949 3.3175 -12.5569 3.066 -57.658 -15.8325 -13.2031 -14.7036 -20.9002 TIMING: 45917500 CPU: 42167.8, 0.00839139/step Wall: 42167.8, 0.00839139/step, 9.51606 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45917500 1827.3476 10412.4135 6899.8338 94.8466 -67860.6161 -696.6585 0.0000 0.0000 22005.0678 -27317.7654 310.9647 -49322.8332 -27140.8609 310.9818 -252.9321 -241.1821 311413.1306 -6.1362 -6.3211 PRESSURE: 45918000 -310.974 380.634 697.894 380.634 -140.507 339.734 697.894 339.734 414.161 GPRESSURE: 45918000 -32.8908 446.339 632.665 388.609 -326.496 118.044 728.735 414.32 355.163 PRESSAVG: 45918000 14.9183 28.8774 25.5737 28.8774 -57.1795 -6.46652 25.5737 -6.46652 -5.0571 GPRESSAVG: 45918000 14.153 27.9046 25.2743 29.7303 -57.766 -5.30641 26.4612 -6.87283 -3.8451 TIMING: 45918000 CPU: 42172, 0.00836734/step Wall: 42172, 0.00836733/step, 9.48763 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45918000 1880.3866 10320.8078 6896.5370 75.5600 -67775.8072 -777.0658 0.0000 0.0000 22014.5170 -27365.0647 311.0983 -49379.5816 -27193.6051 310.8394 -12.4400 -1.4080 309719.1960 -15.7728 -15.8194 PRESSURE: 45918500 -78.1209 -145.328 157.306 -145.328 -104.718 -217.023 157.306 -217.023 35.0318 GPRESSURE: 45918500 -92.5891 -90.1994 114.314 -176.712 -78.4777 -270.744 -50.576 -351.35 82.9537 PRESSAVG: 45918500 56.4949 -3.75336 6.33785 -3.75336 -75.5944 -79.2154 6.33785 -79.2154 5.40225 GPRESSAVG: 45918500 58.0029 -4.17521 5.7673 -2.2995 -76.4487 -79.0937 4.36472 -79.4515 6.08817 TIMING: 45918500 CPU: 42176.2, 0.00836014/step Wall: 42176.2, 0.00836014/step, 9.47831 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45918500 1879.4996 10321.0612 6830.8657 81.0154 -68033.6475 -723.3305 0.0000 0.0000 22061.0336 -27583.5026 311.7556 -49644.5362 -27398.2966 309.7255 -49.2691 -29.3710 309311.8127 -4.5657 -4.1192 LDB: ============= START OF LOAD BALANCING ============== 42180.1 LDB: ============== END OF LOAD BALANCING =============== 42180.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42180.1 LDB: ============= START OF LOAD BALANCING ============== 42180.4 LDB: Largest compute 952 load 0.038181 is 12.9% of average load 0.296581 LDB: Average compute 0.010207 is 3.4% of average load 0.296581 LDB: TIME 42180.4 LOAD: AVG 0.296581 MAX 0.318444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42180.4 LOAD: AVG 0.296581 MAX 0.318444 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42180.4 LOAD: AVG 0.296581 MAX 0.312517 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42180.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42180.4 PRESSURE: 45919000 -102.782 89.647 -301.118 89.647 -4.3373 -220.67 -301.118 -220.67 88.3767 GPRESSURE: 45919000 -63.3073 -90.3483 -279.205 326.39 56.3693 -229.823 -116.121 -369.397 24.7141 PRESSAVG: 45919000 48.5643 -22.9301 44.9543 -22.9301 -100.945 -61.7982 44.9543 -61.7982 0.0629755 GPRESSAVG: 45919000 49.9831 -25.6173 44.6689 -24.5689 -101.049 -62.1009 44.548 -62.2241 -1.12713 TIMING: 45919000 CPU: 42180.4, 0.0083576/step Wall: 42180.4, 0.0083576/step, 9.47426 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45919000 1846.5134 10304.3165 6939.3366 78.6070 -68037.6429 -717.2422 0.0000 0.0000 21925.0995 -27661.0123 309.8347 -49586.1117 -27482.1093 308.9789 -6.2476 5.9254 308909.8319 -17.4392 -17.3978 PRESSURE: 45919500 -208.963 -32.8975 -28.8864 -32.8975 -226.339 -66.8077 -28.8864 -66.8077 -194.828 GPRESSURE: 45919500 -34.8395 190.631 54.2181 -1.44034 -283.644 -198.165 -50.4055 -21.6299 -185.621 PRESSAVG: 45919500 -4.71102 -19.6882 10.4957 -19.6882 -4.85799 -32.3559 10.4957 -32.3559 -38.3009 GPRESSAVG: 45919500 -4.03274 -18.0316 11.6928 -19.888 -4.77885 -32.5669 9.79911 -33.3263 -38.7159 TIMING: 45919500 CPU: 42184.6, 0.00841172/step Wall: 42184.6, 0.00841172/step, 9.53445 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45919500 1838.2866 10403.7463 6887.7632 80.6593 -67986.2747 -724.9874 0.0000 0.0000 21874.0323 -27626.7745 309.1130 -49500.8068 -27453.5624 308.3733 -210.0432 -168.0349 309034.4483 -15.9566 -15.8425 WRITING COORDINATES TO DCD FILE AT STEP 45920000 WRITING COORDINATES TO RESTART FILE AT STEP 45920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45920000 -74.5838 164.862 34.0508 164.862 -36.7739 -19.6515 34.0508 -19.6515 188.431 GPRESSURE: 45920000 -94.2823 85.6817 3.23052 106.815 37.663 78.8802 -91.0477 -132.442 158.227 PRESSAVG: 45920000 -77.4921 -34.4593 44.8366 -34.4593 68.2128 -9.01593 44.8366 -9.01593 -34.4148 GPRESSAVG: 45920000 -78.0953 -34.8688 44.6287 -31.9555 67.2828 -10.1074 45.8425 -7.35006 -33.3933 TIMING: 45920000 CPU: 42188.8, 0.00846417/step Wall: 42188.8, 0.00846417/step, 9.59273 hours remaining, 3851.671875 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: 45920000 1870.6824 10464.2153 6882.0818 72.4809 -67715.0787 -879.6577 0.0000 0.0000 21720.6913 -27584.5845 306.9461 -49305.2758 -27416.1329 308.0350 25.6911 33.8691 309533.7904 -14.5647 -14.7353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45920000 LDB: ============= START OF LOAD BALANCING ============== 42193.6 LDB: ============== END OF LOAD BALANCING =============== 42193.6 LDB: =============== DONE WITH MIGRATION ================ 42193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42193.9 LDB: Largest compute 952 load 0.041711 is 14.0% of average load 0.297162 LDB: Average compute 0.010241 is 3.4% of average load 0.297162 LDB: TIME 42193.9 LOAD: AVG 0.297162 MAX 0.320599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42193.9 LOAD: AVG 0.297162 MAX 0.320599 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42193.9 LOAD: AVG 0.297162 MAX 0.313213 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42193.9 LDB: =============== DONE WITH MIGRATION ================ 42193.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45920500 194.688 -245.802 75.6103 -245.802 397.036 194.627 75.6103 194.627 -598.574 GPRESSURE: 45920500 140.493 -308.432 100.533 -483.308 287.633 139.554 -44.0354 260.392 -461.76 PRESSAVG: 45920500 25.5885 -84.292 -6.35505 -84.292 18.0934 39.9619 -6.35505 39.9619 -37.4253 GPRESSAVG: 45920500 24.7314 -84.0943 -6.93262 -83.6357 17.5948 39.4249 -6.42731 39.4792 -36.0711 TIMING: 45920500 CPU: 42193, 0.00844113/step Wall: 42193, 0.00844114/step, 9.56545 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45920500 1852.2276 10291.6545 6853.4130 75.9105 -67877.0166 -697.6392 0.0000 0.0000 22031.8660 -27469.5843 311.3434 -49501.4503 -27288.9896 309.0511 -2.2831 -11.2116 310284.5173 2.0855 2.0850 PRESSURE: 45921000 88.3365 -71.442 37.7995 -71.442 504.093 -183.355 37.7995 -183.355 -282.454 GPRESSURE: 45921000 89.4814 -33.0408 -22.8589 -62.5651 419.29 -349.752 245.735 -176.585 -174.974 PRESSAVG: 45921000 30.9283 -28.916 -1.62269 -28.916 -78.8222 58.6279 -1.62269 58.6279 7.50914 GPRESSAVG: 45921000 31.1604 -28.9673 -0.729779 -29.018 -76.5663 58.8835 -1.75144 56.8215 4.97457 TIMING: 45921000 CPU: 42197.3, 0.00845994/step Wall: 42197.3, 0.00845994/step, 9.58558 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45921000 1894.5534 10266.0774 6770.6765 82.0179 -67838.9541 -667.2501 0.0000 0.0000 21852.0986 -27640.7805 308.8030 -49492.8791 -27471.0135 309.0215 103.3252 111.2657 311478.9583 -13.4616 -13.4771 PRESSURE: 45921500 6.9695 -290.494 228.006 -290.494 240.237 -57.7039 228.006 -57.7039 44.1765 GPRESSURE: 45921500 -40.6855 -379.093 265.825 -234.644 365.288 -136.607 21.4141 -123.368 65.876 PRESSAVG: 45921500 -46.854 -7.54932 22.9322 -7.54932 18.1057 -2.53811 22.9322 -2.53811 10.9258 GPRESSAVG: 45921500 -46.4225 -7.86353 24.8047 -7.96977 18.8605 -1.37122 22.6578 -3.42514 12.1074 TIMING: 45921500 CPU: 42201.5, 0.00845599/step Wall: 42201.5, 0.00845599/step, 9.57993 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45921500 1849.5813 10400.2010 6897.7279 68.9339 -67804.0576 -624.7354 0.0000 0.0000 21950.0400 -27262.3089 310.1871 -49212.3489 -27080.7276 309.7432 97.1277 130.1595 309932.3776 -5.9408 -5.1515 LDB: ============= START OF LOAD BALANCING ============== 42207.1 LDB: ============== END OF LOAD BALANCING =============== 42207.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42207.1 LDB: ============= START OF LOAD BALANCING ============== 42207.5 LDB: Largest compute 952 load 0.042925 is 14.4% of average load 0.297327 LDB: Average compute 0.010209 is 3.4% of average load 0.297327 LDB: TIME 42207.5 LOAD: AVG 0.297327 MAX 0.331365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42207.5 LOAD: AVG 0.297327 MAX 0.331365 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42207.5 LOAD: AVG 0.297327 MAX 0.313586 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42207.5 LDB: =============== DONE WITH MIGRATION ================ 42207.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45922000 -661.056 122.093 -185.727 122.093 -723.162 156.687 -185.727 156.687 -91.6939 GPRESSURE: 45922000 -572.106 190.959 -187.734 136.891 -750.09 213.312 28.3649 21.7062 -161.88 PRESSAVG: 45922000 -13.7406 13.9987 -20.9249 13.9987 -27.9624 -12.4985 -20.9249 -12.4985 16.3962 GPRESSAVG: 45922000 -13.142 12.8178 -21.5615 15.6164 -29.0895 -12.7362 -19.0989 -10.12 16.8906 TIMING: 45922000 CPU: 42205.8, 0.00854941/step Wall: 42205.8, 0.00854942/step, 9.68459 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45922000 1911.1462 10359.6382 6881.8882 82.7348 -68177.6908 -493.5775 0.0000 0.0000 22037.4379 -27398.4231 311.4222 -49435.8610 -27233.0065 310.1738 -491.9707 -494.6918 310236.0492 -8.4356 -8.4470 PRESSURE: 45922500 -513.47 -239.346 14.0235 -239.346 109.522 -148.989 14.0235 -148.989 -495.002 GPRESSURE: 45922500 -496.74 -391.754 13.607 -2.5127 102.637 -38.5006 -124.534 -228.183 -369.235 PRESSAVG: 45922500 -3.58307 -29.362 -27.2211 -29.362 30.5731 -33.0956 -27.2211 -33.0956 13.4173 GPRESSAVG: 45922500 -3.25589 -30.0089 -26.0968 -28.7606 31.6138 -33.1048 -27.1097 -35.4723 13.8773 TIMING: 45922500 CPU: 42210, 0.00836875/step Wall: 42210, 0.00836875/step, 9.47877 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45922500 1911.6005 10317.9430 6881.5204 85.9283 -67959.0285 -650.6441 0.0000 0.0000 22041.9603 -27370.7201 311.4861 -49412.6804 -27194.9202 309.8882 -299.6501 -254.4461 309310.0088 13.4691 14.0784 PRESSURE: 45923000 -856.62 -325.711 326.719 -325.711 -699.01 46.7153 326.719 46.7153 21.6416 GPRESSURE: 45923000 -744.667 -360.396 299.853 -456.541 -707.635 131.601 306.672 -76.4619 -53.8411 PRESSAVG: 45923000 -26.303 -35.0647 1.40195 -35.0647 31.1077 -44.506 1.40195 -44.506 5.95739 GPRESSAVG: 45923000 -25.827 -35.3714 0.441205 -35.2133 31.2452 -45.5563 1.29694 -43.1236 7.94832 TIMING: 45923000 CPU: 42214.1, 0.008363/step Wall: 42214.1, 0.008363/step, 9.4711 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45923000 1934.8783 10416.1889 6871.1577 93.4854 -67791.6575 -672.6332 0.0000 0.0000 21910.5699 -27238.0105 309.6293 -49148.5804 -27053.4657 311.1373 -511.3293 -502.0477 311016.4686 3.5874 4.4555 PRESSURE: 45923500 78.6457 -133.873 -330.125 -133.873 -296.222 369.766 -330.125 369.766 -466.558 GPRESSURE: 45923500 203.77 -244.093 -157.909 -111.147 -353.372 272.191 -298.99 518.68 -424.637 PRESSAVG: 45923500 23.9101 1.77287 -24.3484 1.77287 -25.652 6.5369 -24.3484 6.5369 12.0183 GPRESSAVG: 45923500 24.3574 3.0166 -23.906 0.628438 -26.6015 6.9573 -25.7909 5.96807 11.5291 TIMING: 45923500 CPU: 42218.3, 0.0083801/step Wall: 42218.3, 0.0083801/step, 9.4893 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45923500 1907.4729 10251.4936 6886.8810 76.9655 -67798.8751 -664.4316 0.0000 0.0000 22058.5545 -27281.9393 311.7206 -49340.4938 -27116.6218 310.3532 -228.0447 -191.4133 311437.9231 3.4255 3.0950 LDB: ============= START OF LOAD BALANCING ============== 42220.6 LDB: ============== END OF LOAD BALANCING =============== 42220.6 LDB: =============== DONE WITH MIGRATION ================ 42220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42220.9 LDB: Largest compute 2950 load 0.040079 is 13.5% of average load 0.296983 LDB: Average compute 0.010190 is 3.4% of average load 0.296983 LDB: TIME 42220.9 LOAD: AVG 0.296983 MAX 0.321973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42220.9 LOAD: AVG 0.296983 MAX 0.321973 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42220.9 LOAD: AVG 0.296983 MAX 0.313043 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42220.9 LDB: =============== DONE WITH MIGRATION ================ 42220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45924000 -24.0596 -146.816 -285.384 -146.816 180.271 57.2842 -285.384 57.2842 -258.986 GPRESSURE: 45924000 -10.6412 -369.622 -199.959 -272.954 129.912 125.18 -210.362 20.2916 -192.42 PRESSAVG: 45924000 27.7085 -40.7244 -0.559226 -40.7244 -25.5751 39.3252 -0.559226 39.3252 5.381 GPRESSAVG: 45924000 28.0427 -41.1697 0.0798323 -42.4381 -23.7587 38.7098 0.0983026 38.2359 4.86742 TIMING: 45924000 CPU: 42222.5, 0.0083853/step Wall: 42222.5, 0.0083853/step, 9.49403 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45924000 1886.5046 10260.8971 6882.3490 74.7319 -68010.9464 -567.5674 0.0000 0.0000 22022.8140 -27451.2172 311.2155 -49474.0312 -27278.0279 309.5587 -34.2582 -24.3830 310183.3832 2.5048 3.0505 PRESSURE: 45924500 19.5525 257.334 -208.704 257.334 417.177 419.255 -208.704 419.255 29.1821 GPRESSURE: 45924500 -85.4085 326.055 -232.121 185.274 501.849 406.371 184.28 181.196 75.2221 PRESSAVG: 45924500 -66.5753 -56.3689 29.4699 -56.3689 55.669 15.9023 29.4699 15.9023 -34.4023 GPRESSAVG: 45924500 -65.8801 -56.0512 29.2684 -55.1997 54.4274 14.9797 26.902 14.0552 -34.0735 TIMING: 45924500 CPU: 42226.7, 0.00837741/step Wall: 42226.7, 0.00837741/step, 9.48392 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45924500 1750.2023 10244.1511 6854.7117 93.3926 -67687.2299 -793.7521 0.0000 0.0000 21898.4107 -27640.1136 309.4575 -49538.5243 -27468.2089 309.2512 155.3039 163.8876 311097.3986 -15.1029 -15.1754 WRITING COORDINATES TO DCD FILE AT STEP 45925000 WRITING COORDINATES TO RESTART FILE AT STEP 45925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45925000 998.945 234.861 -191.473 234.861 579.299 -418.416 -191.473 -418.416 36.8524 GPRESSURE: 45925000 1002.99 -7.74934 -184.474 110.339 591.2 -378.162 -134.583 -584.647 64.3638 PRESSAVG: 45925000 48.747 -10.3471 16.6023 -10.3471 19.7997 -6.24946 16.6023 -6.24946 14.9669 GPRESSAVG: 45925000 49.3263 -12.3995 16.5981 -12.8429 19.8488 -7.15576 18.2283 -5.53561 12.6489 TIMING: 45925000 CPU: 42230.9, 0.00843729/step Wall: 42230.9, 0.00843729/step, 9.55054 hours remaining, 3851.671875 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: 45925000 1868.2725 10287.9450 6882.3216 70.1003 -68343.6069 -229.9034 0.0000 0.0000 21839.6484 -27625.2226 308.6271 -49464.8710 -27453.7074 309.3986 538.3655 552.8510 309016.4226 27.8379 27.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45925000 LDB: ============= START OF LOAD BALANCING ============== 42234 LDB: ============== END OF LOAD BALANCING =============== 42234 LDB: =============== DONE WITH MIGRATION ================ 42234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42234.3 LDB: Largest compute 952 load 0.040209 is 13.5% of average load 0.297396 LDB: Average compute 0.010220 is 3.4% of average load 0.297396 LDB: TIME 42234.3 LOAD: AVG 0.297396 MAX 0.325166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42234.3 LOAD: AVG 0.297396 MAX 0.325166 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42234.3 LOAD: AVG 0.297396 MAX 0.313347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42234.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42234.3 PRESSURE: 45925500 39.3754 -73.6622 102.204 -73.6622 -31.1847 158.463 102.204 158.463 -209.271 GPRESSURE: 45925500 197.059 -188.855 34.5054 -231.663 28.6526 -32.0118 291.469 284.192 -366.85 PRESSAVG: 45925500 3.04289 -50.6439 50.7856 -50.6439 33.2785 6.56719 50.7856 6.56719 -6.91683 GPRESSAVG: 45925500 4.69779 -49.8991 54.4881 -49.9554 30.8697 7.60682 50.4261 8.8174 -7.28906 TIMING: 45925500 CPU: 42235.1, 0.00833465/step Wall: 42235.1, 0.00833465/step, 9.4332 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45925500 1857.2397 10365.3448 6953.8764 81.5334 -68037.3976 -620.5247 0.0000 0.0000 22126.1705 -27273.7575 312.6761 -49399.9280 -27094.1367 310.1703 -67.0268 -47.0462 311044.1736 9.8015 9.4261 PRESSURE: 45926000 250.407 -105.494 -213.175 -105.494 -201.759 -294.558 -213.175 -294.558 415.207 GPRESSURE: 45926000 223.374 -152.705 -195.171 -147.963 -38.5639 -214.972 -307.637 -244.025 312.157 PRESSAVG: 45926000 -5.92967 -14.628 -30.5103 -14.628 -38.9519 -4.75812 -30.5103 -4.75812 -26.367 GPRESSAVG: 45926000 -5.45905 -14.5934 -30.0461 -14.3751 -38.3063 -5.95189 -27.5055 -5.46786 -27.3634 TIMING: 45926000 CPU: 42239.3, 0.00833024/step Wall: 42239.3, 0.00833024/step, 9.42705 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45926000 1833.8525 10297.9236 6898.5433 86.1617 -67660.1347 -836.6229 0.0000 0.0000 21986.5078 -27393.7687 310.7024 -49380.2765 -27216.3146 310.2485 154.6184 165.6559 310127.6843 -23.7495 -23.7096 PRESSURE: 45926500 500.58 -245.748 -128.44 -245.748 -307.35 62.424 -128.44 62.424 -445.123 GPRESSURE: 45926500 501.598 -60.0298 -112.692 -187.889 -337.507 47.2151 13.9271 -43.3377 -349.489 PRESSAVG: 45926500 13.7702 -0.241733 -3.52927 -0.241733 24.0942 -52.7873 -3.52927 -52.7873 8.64204 GPRESSAVG: 45926500 13.6868 -0.918976 -3.12858 -0.466739 23.6719 -51.1935 -4.95275 -53.475 9.01125 TIMING: 45926500 CPU: 42243.5, 0.00839736/step Wall: 42243.5, 0.00839736/step, 9.50185 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45926500 1915.4776 10370.3037 6829.0449 82.7563 -68180.9554 -577.7997 0.0000 0.0000 21949.7572 -27611.4155 310.1831 -49561.1726 -27442.4129 309.7904 -83.9642 -61.7994 309089.2858 15.5022 15.4567 LDB: ============= START OF LOAD BALANCING ============== 42247.4 LDB: ============== END OF LOAD BALANCING =============== 42247.4 LDB: =============== DONE WITH MIGRATION ================ 42247.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42247.7 LDB: Largest compute 3189 load 0.042137 is 14.1% of average load 0.298494 LDB: Average compute 0.010258 is 3.4% of average load 0.298494 LDB: TIME 42247.7 LOAD: AVG 0.298494 MAX 0.326055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42247.7 LOAD: AVG 0.298494 MAX 0.326055 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42247.7 LOAD: AVG 0.298494 MAX 0.314837 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42247.7 LDB: =============== DONE WITH MIGRATION ================ 42247.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45927000 145.11 -262.523 303.427 -262.523 -596.007 -291.613 303.427 -291.613 -627.657 GPRESSURE: 45927000 187.343 -215.819 199.166 -430.742 -517.181 -315.144 473.327 -409.039 -694.406 PRESSAVG: 45927000 51.7602 -13.0497 -42.7289 -13.0497 -47.4392 -30.9605 -42.7289 -30.9605 -11.0848 GPRESSAVG: 45927000 49.9405 -15.374 -42.36 -13.7808 -48.9824 -30.0651 -41.8414 -31.445 -11.1229 TIMING: 45927000 CPU: 42247.7, 0.00844902/step Wall: 42247.7, 0.00844902/step, 9.55913 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45927000 1914.4023 10381.3760 6890.0631 78.4886 -67617.4249 -894.7709 0.0000 0.0000 21879.2480 -27368.6178 309.1867 -49247.8659 -27198.7969 309.8741 -359.5179 -341.4148 310610.4453 -2.2546 -3.3883 PRESSURE: 45927500 478.413 -8.63633 -247.478 -8.63633 -420.008 2.9057 -247.478 2.9057 -169.582 GPRESSURE: 45927500 478.718 -189.199 -205.309 -180.165 -278.73 112.296 -161.427 -53.5982 -267.623 PRESSAVG: 45927500 91.3629 -35.1001 25.3726 -35.1001 -18.1872 -32.0727 25.3726 -32.0727 11.1546 GPRESSAVG: 45927500 91.4624 -35.552 26.6195 -34.4682 -17.6381 -34.1064 25.5618 -31.7149 10.8977 TIMING: 45927500 CPU: 42251.9, 0.00845681/step Wall: 42251.9, 0.00845681/step, 9.56676 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45927500 1837.8534 10393.7282 6905.9599 92.7987 -67834.2490 -697.9189 0.0000 0.0000 21966.7613 -27335.0664 310.4234 -49301.8277 -27165.4150 310.5638 -37.0589 -22.5450 309744.7916 28.1101 28.2407 PRESSURE: 45928000 -50.5117 -573.851 198.1 -573.851 -251.421 -447.142 198.1 -447.142 19.267 GPRESSURE: 45928000 77.8613 -518.912 154.449 -702.97 -280.062 -381.611 192.873 -487.857 1.07418 PRESSAVG: 45928000 103.964 -14.4723 51.9067 -14.4723 -14.7703 2.76197 51.9067 2.76197 4.09596 GPRESSAVG: 45928000 106.501 -13.326 49.7276 -17.699 -15.2349 3.45359 53.6411 2.321 3.46226 TIMING: 45928000 CPU: 42256.1, 0.00842783/step Wall: 42256.1, 0.00842783/step, 9.53281 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45928000 1901.1379 10365.5033 6839.5394 88.0724 -67594.5802 -678.1509 0.0000 0.0000 21885.5548 -27192.9233 309.2758 -49078.4781 -27020.4781 311.2612 -94.2220 -67.0420 311845.4185 31.0965 31.5760 LDB: ============= START OF LOAD BALANCING ============== 42260.9 LDB: ============== END OF LOAD BALANCING =============== 42260.9 LDB: =============== DONE WITH MIGRATION ================ 42260.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42261.2 LDB: Largest compute 952 load 0.039930 is 13.4% of average load 0.296877 LDB: Average compute 0.010212 is 3.4% of average load 0.296877 LDB: TIME 42261.2 LOAD: AVG 0.296877 MAX 0.327709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42261.2 LOAD: AVG 0.296877 MAX 0.327709 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42261.2 LOAD: AVG 0.296877 MAX 0.312336 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42261.2 LDB: =============== DONE WITH MIGRATION ================ 42261.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45928500 -97.9107 -230.786 292.389 -230.786 -175.978 -363.088 292.389 -363.088 36.7338 GPRESSURE: 45928500 -167.583 -277.793 150.379 -188.129 -54.488 -260.497 288.886 -494.854 38.5607 PRESSAVG: 45928500 -9.45719 -36.463 42.3926 -36.463 2.49287 -49.7322 42.3926 -49.7322 -14.1372 GPRESSAVG: 45928500 -8.75781 -34.4638 42.0613 -35.8599 1.16951 -50.086 40.0176 -48.7515 -15.5064 TIMING: 45928500 CPU: 42260.3, 0.00842264/step Wall: 42260.3, 0.00842264/step, 9.52577 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45928500 1913.4603 10387.2102 6859.2738 85.0766 -67668.2972 -718.0824 0.0000 0.0000 21950.8066 -27190.5521 310.1979 -49141.3587 -27029.0683 310.7552 -79.0517 -61.1702 310533.6072 -7.0338 -7.6982 PRESSURE: 45929000 263.578 -139.32 -76.1168 -139.32 -74.6237 -56.0099 -76.1168 -56.0099 387.378 GPRESSURE: 45929000 189.817 -236.713 -67.0274 -70.7967 32.2375 -173.465 -34.9247 -97.3967 449.96 PRESSAVG: 45929000 -20.5517 -23.3146 41.9829 -23.3146 1.33302 11.8847 41.9829 11.8847 -1.21599 GPRESSAVG: 45929000 -22.8927 -25.4075 43.9329 -25.2601 3.31026 11.1126 43.783 11.8833 0.489755 TIMING: 45929000 CPU: 42264.6, 0.00849616/step Wall: 42264.6, 0.00849616/step, 9.60774 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45929000 1871.0515 10319.1453 6843.7900 90.2348 -67879.4664 -738.5468 0.0000 0.0000 22114.4025 -27379.3892 312.5098 -49493.7916 -27204.9597 310.7279 192.1110 224.0045 309687.1781 -6.8115 -6.3642 PRESSURE: 45929500 393.512 293.13 -130.384 293.13 265.789 -167.738 -130.384 -167.738 -0.38882 GPRESSURE: 45929500 347.906 177.297 -59.1896 407.72 399.85 -95.7521 -214.304 -12.2882 -27.2361 PRESSAVG: 45929500 41.0917 -63.8607 -45.8053 -63.8607 -46.466 -50.4001 -45.8053 -50.4001 4.03938 GPRESSAVG: 45929500 41.9981 -63.2736 -46.4072 -64.001 -45.123 -50.2381 -44.609 -47.8251 3.0814 TIMING: 45929500 CPU: 42268.8, 0.00842139/step Wall: 42268.8, 0.00842139/step, 9.52201 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45929500 1890.3529 10292.4612 6906.3822 84.9924 -67728.9346 -644.0201 0.0000 0.0000 22006.8819 -27191.8841 310.9904 -49198.7660 -27020.7906 310.3797 219.6376 240.1734 310045.1887 -0.4450 -0.0145 LDB: ============= START OF LOAD BALANCING ============== 42274.4 LDB: ============== END OF LOAD BALANCING =============== 42274.4 LDB: =============== DONE WITH MIGRATION ================ 42274.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42274.7 LDB: Largest compute 952 load 0.045818 is 15.5% of average load 0.296244 LDB: Average compute 0.010182 is 3.4% of average load 0.296244 LDB: TIME 42274.7 LOAD: AVG 0.296244 MAX 0.318944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42274.7 LOAD: AVG 0.296244 MAX 0.318944 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42274.7 LOAD: AVG 0.296244 MAX 0.312189 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42274.7 LDB: =============== DONE WITH MIGRATION ================ 42274.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45930000 WRITING COORDINATES TO RESTART FILE AT STEP 45930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45930000 -172.024 -150.182 484.322 -150.182 43.959 45.8131 484.322 45.8131 614.172 GPRESSURE: 45930000 -130.911 -209.834 352.343 -56.1306 100.873 96.5326 323.402 141.981 622.444 PRESSAVG: 45930000 -91.9325 -27.4221 -45.2443 -27.4221 -14.0514 -66.4773 -45.2443 -66.4773 -5.57713 GPRESSAVG: 45930000 -92.8832 -26.55 -45.848 -28.4418 -13.8548 -65.9997 -45.6709 -67.3285 -4.08133 TIMING: 45930000 CPU: 42273, 0.00843789/step Wall: 42273, 0.00843789/step, 9.5395 hours remaining, 3851.671875 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: 45930000 1896.0244 10323.2110 6891.9547 76.6834 -67551.7201 -708.5404 0.0000 0.0000 21997.7831 -27074.6040 310.8618 -49072.3871 -26902.3137 311.4926 162.0357 197.4688 311835.1679 -37.1870 -36.9398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45930000 PRESSURE: 45930500 -274.801 -137.671 263.169 -137.671 126.546 198.506 263.169 198.506 83.7764 GPRESSURE: 45930500 -265.888 -151.725 348.607 -192.772 201.923 84.4988 176.96 127.077 89.4362 PRESSAVG: 45930500 62.7389 -77.9275 -7.37049 -77.9275 -48.7517 -60.1624 -7.37049 -60.1624 -11.14 GPRESSAVG: 45930500 62.58 -78.5909 -7.11544 -78.2047 -50.5336 -60.3813 -6.18475 -60.4571 -10.9497 TIMING: 45930500 CPU: 42277.2, 0.008446/step Wall: 42277.2, 0.008446/step, 9.54749 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45930500 1889.8930 10352.5341 6873.1442 82.0205 -67769.0942 -593.9415 0.0000 0.0000 21890.8603 -27274.5835 309.3508 -49165.4438 -27108.5465 311.6741 -21.4928 8.4904 310733.0600 0.9491 0.3655 PRESSURE: 45931000 -51.8417 -324.961 -91.3698 -324.961 -606.282 9.77689 -91.3698 9.77689 150.749 GPRESSURE: 45931000 -105.583 -420.811 -2.43875 -266.369 -642.285 -63.9658 131.518 -26.3971 274.24 PRESSAVG: 45931000 53.0296 -58.0916 57.5259 -58.0916 -48.0396 -35.6855 57.5259 -35.6855 12.1873 GPRESSAVG: 45931000 52.7498 -56.7739 57.1512 -60.5699 -49.8064 -35.2035 56.1219 -33.5098 11.7322 TIMING: 45931000 CPU: 42281.5, 0.00849853/step Wall: 42281.5, 0.00849853/step, 9.6057 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45931000 1903.0044 10360.9990 6904.4150 78.7892 -67422.6014 -991.9453 0.0000 0.0000 21961.6877 -27205.6513 310.3517 -49167.3391 -27032.2613 310.2440 -169.1251 -157.8761 309926.4569 5.7258 4.8919 PRESSURE: 45931500 -86.939 371.012 -91.7664 371.012 -155.096 -78.9751 -91.7664 -78.9751 173.703 GPRESSURE: 45931500 13.9433 498.779 -41.3956 332.548 -125.24 -96.6896 -20.0312 12.0347 122.616 PRESSAVG: 45931500 13.93 -78.8267 113.202 -78.8267 -30.9442 14.4466 113.202 14.4466 17.9954 GPRESSAVG: 45931500 16.9103 -80.6721 113.864 -80.3242 -32.2772 15.1579 112.464 11.1427 17.4384 TIMING: 45931500 CPU: 42285.7, 0.00840756/step Wall: 42285.7, 0.00840756/step, 9.50171 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45931500 1857.4825 10339.7799 6838.3898 81.5922 -67790.5280 -592.7434 0.0000 0.0000 22085.7055 -27180.3214 312.1043 -49266.0269 -26997.3794 310.2833 -22.7773 3.7733 309990.7092 0.3271 0.6905 LDB: ============= START OF LOAD BALANCING ============== 42287.9 LDB: ============== END OF LOAD BALANCING =============== 42287.9 LDB: =============== DONE WITH MIGRATION ================ 42287.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42288.3 LDB: Largest compute 2951 load 0.039485 is 13.3% of average load 0.297245 LDB: Average compute 0.010230 is 3.4% of average load 0.297245 LDB: TIME 42288.3 LOAD: AVG 0.297245 MAX 0.318766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42288.3 LOAD: AVG 0.297245 MAX 0.318766 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42288.3 LOAD: AVG 0.297245 MAX 0.313308 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42288.3 LDB: =============== DONE WITH MIGRATION ================ 42288.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45932000 -911.419 -722.745 -82.4736 -722.745 -466.956 166.251 -82.4736 166.251 -317.538 GPRESSURE: 45932000 -923.49 -703.889 -273.474 -554.471 -437.05 216.389 -233.75 143.165 -309.328 PRESSAVG: 45932000 -35.8088 -40.8265 40.986 -40.8265 21.2073 7.06243 40.986 7.06243 -2.03334 GPRESSAVG: 45932000 -37.1085 -39.2954 40.668 -41.1361 22.564 6.60988 40.1564 6.5946 -3.02789 TIMING: 45932000 CPU: 42289.9, 0.00846455/step Wall: 42289.9, 0.00846455/step, 9.56494 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45932000 1922.7013 10452.1241 6855.7735 91.2041 -67599.7724 -859.3134 0.0000 0.0000 21894.1271 -27243.1558 309.3970 -49137.2829 -27061.6716 311.3057 -565.3043 -556.6227 309577.7787 -5.5449 -5.8575 PRESSURE: 45932500 396.673 325.705 368.979 325.705 186.966 -88.4177 368.979 -88.4177 256.308 GPRESSURE: 45932500 284.906 359.91 334.944 212.843 224.064 -172.145 225.291 -270.42 304.902 PRESSAVG: 45932500 -58.0156 -25.9962 5.65678 -25.9962 52.3609 -21.5903 5.65678 -21.5903 -20.8082 GPRESSAVG: 45932500 -55.4482 -24.9765 6.24764 -24.8374 52.6001 -21.4026 6.17588 -22.2836 -19.5255 TIMING: 45932500 CPU: 42294.2, 0.00847177/step Wall: 42294.2, 0.00847177/step, 9.57193 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45932500 1851.0497 10361.3744 6844.6421 91.9837 -67694.2157 -600.1669 0.0000 0.0000 21989.7069 -27155.6258 310.7477 -49145.3327 -26988.4513 310.1771 279.9824 271.2907 311446.7294 -8.8210 -7.4579 PRESSURE: 45933000 -125.232 139.526 89.6743 139.526 -571.465 -88.8082 89.6743 -88.8082 -109.189 GPRESSURE: 45933000 -216.503 202.146 137.345 247.55 -357.78 -32.1215 309.95 3.87551 -146.157 PRESSAVG: 45933000 -4.81727 46.6916 39.4323 46.6916 15.9698 -52.6857 39.4323 -52.6857 -1.40359 GPRESSAVG: 45933000 -5.09272 47.3841 38.697 47.797 16.465 -51.9824 41.1231 -53.6319 -1.1301 TIMING: 45933000 CPU: 42298.4, 0.00839819/step Wall: 42298.4, 0.00839819/step, 9.48763 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45933000 1914.4882 10370.9958 6839.0625 82.0460 -67631.7797 -636.2276 0.0000 0.0000 21819.8052 -27241.6097 308.3467 -49061.4149 -27075.1949 311.7363 -268.6286 -240.1470 310696.1045 3.2496 3.4140 LDB: ============= START OF LOAD BALANCING ============== 42301.4 LDB: ============== END OF LOAD BALANCING =============== 42301.4 LDB: =============== DONE WITH MIGRATION ================ 42301.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42301.8 LDB: Largest compute 2951 load 0.040796 is 13.7% of average load 0.297685 LDB: Average compute 0.010229 is 3.4% of average load 0.297685 LDB: TIME 42301.8 LOAD: AVG 0.297685 MAX 0.323267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42301.8 LOAD: AVG 0.297685 MAX 0.323267 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42301.8 LOAD: AVG 0.297685 MAX 0.313974 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42301.8 LDB: =============== DONE WITH MIGRATION ================ 42301.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45933500 -180.63 -77.7099 -92.2539 -77.7099 71.13 259.923 -92.2539 259.923 -10.7131 GPRESSURE: 45933500 3.85014 -137.093 117.285 105.018 -49.8263 108.044 246.149 148.272 -65.4318 PRESSAVG: 45933500 34.3181 -69.8426 -32.3259 -69.8426 -15.2438 -29.3404 -32.3259 -29.3404 33.3469 GPRESSAVG: 45933500 33.4999 -70.2923 -32.9935 -69.3638 -14.6891 -30.3264 -33.168 -29.5889 34.8401 TIMING: 45933500 CPU: 42302.6, 0.00840679/step Wall: 42302.6, 0.00840679/step, 9.49617 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45933500 1831.4700 10242.0907 6868.0982 81.0716 -67776.5504 -644.8246 0.0000 0.0000 22079.2787 -27319.3659 312.0134 -49398.6446 -27151.2985 309.8866 -40.0712 -37.1360 310245.2569 17.4737 17.8836 PRESSURE: 45934000 164.912 -310.533 30.3023 -310.533 -25.7024 58.7776 30.3023 58.7776 290.728 GPRESSURE: 45934000 107.879 -104.695 141.651 -314.647 127.4 24.074 339.433 226.343 158.896 PRESSAVG: 45934000 9.81239 -77.8525 -13.6243 -77.8525 -55.811 -39.0801 -13.6243 -39.0801 -20.0704 GPRESSAVG: 45934000 9.13955 -79.124 -13.1397 -78.5334 -54.8059 -37.5609 -14.0691 -39.1524 -20.715 TIMING: 45934000 CPU: 42306.8, 0.00841901/step Wall: 42306.8, 0.00841901/step, 9.5088 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45934000 1859.4213 10527.8360 6880.7801 64.6145 -67649.0699 -751.3862 0.0000 0.0000 21968.7878 -27099.0162 310.4520 -49067.8041 -26931.1966 310.1357 143.3125 131.3917 309982.9962 -22.0230 -22.1271 PRESSURE: 45934500 199.024 121.208 326.769 121.208 -113.055 -411.418 326.769 -411.418 -378.569 GPRESSURE: 45934500 -32.6449 34.1806 401.984 214.462 -29.0531 -530.872 366.745 -147.487 -170.468 PRESSAVG: 45934500 62.9492 -75.1783 -8.51536 -75.1783 -36.1684 17.542 -8.51536 17.542 -26.8067 GPRESSAVG: 45934500 62.2721 -76.7941 -7.78815 -75.2776 -37.3551 17.6182 -8.56421 18.6478 -24.5531 TIMING: 45934500 CPU: 42311, 0.00842686/step Wall: 42311, 0.00842686/step, 9.5165 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45934500 1842.4605 10452.6831 6909.2217 80.1812 -67555.4720 -855.7088 0.0000 0.0000 22001.0694 -27125.5648 310.9082 -49126.6342 -26957.0108 311.6013 -97.5332 -77.3886 310697.4153 -0.0086 0.1213 LDB: ============= START OF LOAD BALANCING ============== 42314.9 LDB: ============== END OF LOAD BALANCING =============== 42314.9 LDB: =============== DONE WITH MIGRATION ================ 42314.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42315.2 LDB: Largest compute 140 load 0.039275 is 13.3% of average load 0.295786 LDB: Average compute 0.010167 is 3.4% of average load 0.295786 LDB: TIME 42315.2 LOAD: AVG 0.295786 MAX 0.322789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42315.2 LOAD: AVG 0.295786 MAX 0.322789 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42315.2 LOAD: AVG 0.295786 MAX 0.311669 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42315.2 LDB: =============== DONE WITH MIGRATION ================ 42315.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45935000 WRITING COORDINATES TO RESTART FILE AT STEP 45935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45935000 -259.02 176.288 90.6699 176.288 -457.759 -115.816 90.6699 -115.816 -283.611 GPRESSURE: 45935000 -125.313 99.826 -96.0727 81.7523 -459.629 49.1627 110.782 -33.3626 -393.76 PRESSAVG: 45935000 28.5895 -69.8138 -1.23628 -69.8138 -57.9776 -54.8696 -1.23628 -54.8696 31.5936 GPRESSAVG: 45935000 30.2893 -69.9203 -2.01133 -68.2428 -59.0594 -53.8455 -1.02272 -56.7155 28.2548 TIMING: 45935000 CPU: 42315.2, 0.00842586/step Wall: 42315.2, 0.00842586/step, 9.5142 hours remaining, 3851.671875 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: 45935000 1863.1351 10308.4734 6844.9867 75.5938 -67746.4940 -638.9019 0.0000 0.0000 21971.4088 -27321.7982 310.4891 -49293.2069 -27151.0063 310.2282 -333.4634 -326.2339 312817.7406 0.7352 -0.1718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45935000 PRESSURE: 45935500 123.978 341.497 -415.756 341.497 -310.685 -80.9186 -415.756 -80.9186 -78.9092 GPRESSURE: 45935500 74.2599 588.042 -470.846 168.971 -143.011 -58.9138 -244.264 -107.481 -106.749 PRESSAVG: 45935500 48.8048 27.3812 0.187239 27.3812 -12.3215 -27.7163 0.187239 -27.7163 2.8668 GPRESSAVG: 45935500 48.4308 28.4969 -1.08835 25.4523 -12.6171 -27.3197 -2.15085 -27.3155 3.72129 TIMING: 45935500 CPU: 42319.4, 0.00839269/step Wall: 42319.4, 0.00839269/step, 9.47558 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45935500 1869.1616 10454.2922 6852.5234 81.2551 -67664.4526 -800.5100 0.0000 0.0000 21851.7791 -27355.9512 308.7985 -49207.7303 -27187.9326 309.8772 -88.5388 -58.4998 310868.0422 13.1167 13.1783 PRESSURE: 45936000 88.9034 13.2904 126.564 13.2904 549.053 -17.3723 126.564 -17.3723 13.8141 GPRESSURE: 45936000 89.4045 21.1739 236.097 -48.7053 477.777 -55.6847 27.4251 -69.1218 151.733 PRESSAVG: 45936000 -26.6466 28.0457 -34.4766 28.0457 29.9831 -9.24965 -34.4766 -9.24965 -35.972 GPRESSAVG: 45936000 -25.9108 27.6874 -33.2954 30.7968 30.8123 -8.55802 -33.8853 -11.9044 -35.2892 TIMING: 45936000 CPU: 42323.6, 0.00847644/step Wall: 42323.6, 0.00847644/step, 9.56896 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45936000 1849.1962 10289.5731 6897.9056 80.2510 -68007.0214 -493.3694 0.0000 0.0000 21811.8623 -27571.6026 308.2344 -49383.4649 -27406.1472 309.2011 217.2567 239.6384 311145.8469 -10.8785 -10.1292 LDB: ============= START OF LOAD BALANCING ============== 42328.4 LDB: ============== END OF LOAD BALANCING =============== 42328.4 LDB: =============== DONE WITH MIGRATION ================ 42328.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42328.7 LDB: Largest compute 137 load 0.040787 is 13.7% of average load 0.297667 LDB: Average compute 0.010193 is 3.4% of average load 0.297667 LDB: TIME 42328.7 LOAD: AVG 0.297667 MAX 0.319361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42328.8 LOAD: AVG 0.297667 MAX 0.319361 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42328.8 LOAD: AVG 0.297667 MAX 0.313931 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42328.8 LDB: =============== DONE WITH MIGRATION ================ 42328.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45936500 274.545 -48.7564 -293.298 -48.7564 182.439 66.2867 -293.298 66.2867 -28.1907 GPRESSURE: 45936500 272.162 78.1696 -376.282 -53.8446 207.711 -24.4554 -225.892 71.6752 -3.73504 PRESSAVG: 45936500 29.4875 -51.4689 40.0113 -51.4689 -92.5117 25.5997 40.0113 25.5997 13.7838 GPRESSAVG: 45936500 28.9127 -50.8303 39.1437 -53.7021 -92.1134 25.3445 38.2058 24.1042 14.1573 TIMING: 45936500 CPU: 42327.9, 0.00848385/step Wall: 42327.9, 0.00848385/step, 9.57615 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45936500 1799.2926 10268.2021 6841.7219 80.2425 -67974.8663 -394.3967 0.0000 0.0000 22019.6075 -27360.1963 311.1702 -49379.8039 -27192.5422 309.2787 142.9312 158.7126 311049.1106 -16.4134 -16.3478 PRESSURE: 45937000 112.791 -333.646 -450.051 -333.646 564.338 -457.119 -450.051 -457.119 -281.648 GPRESSURE: 45937000 286.898 -90.4403 -373.461 -244.775 445.59 -471.565 -275.56 -254.315 -316.709 PRESSAVG: 45937000 22.8716 -41.8953 -37.3964 -41.8953 -3.25603 -2.26804 -37.3964 -2.26804 -11.3555 GPRESSAVG: 45937000 24.9653 -40.9126 -36.2022 -41.3169 -3.70718 -2.85218 -38.821 -0.624405 -10.3496 TIMING: 45937000 CPU: 42332.1, 0.00835966/step Wall: 42332.1, 0.00835966/step, 9.4348 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45937000 1829.2316 10332.9989 6917.5231 89.7961 -68026.6903 -486.3784 0.0000 0.0000 22057.8936 -27285.6254 311.7112 -49343.5189 -27116.0246 309.9435 131.8271 138.5930 310559.0967 2.7534 3.6362 PRESSURE: 45937500 -121.418 -266.261 133.744 -266.261 9.53532 -514.904 133.744 -514.904 -532.51 GPRESSURE: 45937500 -35.8566 -185.603 125.537 -135.939 -86.132 -445.717 66.5089 -572.391 -376.059 PRESSAVG: 45937500 35.5249 8.1226 54.5479 8.1226 -8.71798 3.73281 54.5479 3.73281 -25.6625 GPRESSAVG: 45937500 36.1412 9.09697 53.4546 7.36037 -8.4029 4.66484 54.7996 3.34753 -26.7726 TIMING: 45937500 CPU: 42336.2, 0.00836375/step Wall: 42336.2, 0.00836375/step, 9.43826 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45937500 1852.6114 10420.7602 6838.2361 78.0522 -67647.1476 -582.7639 0.0000 0.0000 21996.7890 -27043.4626 310.8477 -49040.2515 -26873.0854 310.9139 -214.7978 -166.0157 311078.6566 0.3815 0.3219 LDB: ============= START OF LOAD BALANCING ============== 42341.8 LDB: ============== END OF LOAD BALANCING =============== 42341.8 LDB: =============== DONE WITH MIGRATION ================ 42341.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42342.2 LDB: Largest compute 140 load 0.038518 is 13.0% of average load 0.295465 LDB: Average compute 0.010131 is 3.4% of average load 0.295465 LDB: TIME 42342.2 LOAD: AVG 0.295465 MAX 0.318668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42342.2 LOAD: AVG 0.295465 MAX 0.318668 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42342.2 LOAD: AVG 0.295465 MAX 0.311658 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42342.2 LDB: =============== DONE WITH MIGRATION ================ 42342.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45938000 338.206 107.707 -39.0953 107.707 -449.137 328.662 -39.0953 328.662 -213.548 GPRESSURE: 45938000 402.708 293.773 -14.7154 132.959 -442.626 323.014 -50.5656 346.827 -225.687 PRESSAVG: 45938000 40.2948 -6.1857 59.9401 -6.1857 -36.0017 -27.9006 59.9401 -27.9006 9.95566 GPRESSAVG: 45938000 39.3682 -6.67238 61.0244 -6.16087 -35.04 -27.1948 58.6032 -27.1133 7.79105 TIMING: 45938000 CPU: 42340.4, 0.00838921/step Wall: 42340.4, 0.00838921/step, 9.46582 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45938000 1853.2594 10424.6950 6858.1374 80.7399 -67829.8488 -559.4455 0.0000 0.0000 22035.9031 -27136.5595 311.4005 -49172.4626 -26969.5337 310.5184 -108.1596 -88.5350 312691.0468 4.7496 4.0398 PRESSURE: 45938500 150.296 -273.425 53.9929 -273.425 -240.917 -112.391 53.9929 -112.391 -433.583 GPRESSURE: 45938500 43.136 -277.592 -206.156 -14.7188 -246.731 -117.866 -17.2183 -194.476 -307.539 PRESSAVG: 45938500 64.7873 -61.8429 -74.29 -61.8429 -74.7658 6.08061 -74.29 6.08061 -19.2592 GPRESSAVG: 45938500 63.2916 -63.3885 -77.101 -61.5776 -74.1037 5.71984 -75.5759 4.26624 -19.3053 TIMING: 45938500 CPU: 42344.6, 0.00834306/step Wall: 42344.6, 0.00834306/step, 9.4126 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45938500 1947.7024 10321.5201 6878.8895 80.0158 -68095.8557 -524.4152 0.0000 0.0000 21888.9803 -27503.1627 309.3242 -49392.1430 -27338.8493 309.3024 -174.7350 -170.3780 311375.7210 -9.7459 -10.0391 PRESSURE: 45939000 73.3119 24.8147 -257.311 24.8147 -443.959 -100.402 -257.311 -100.402 323.028 GPRESSURE: 45939000 54.2925 285.542 -409.994 162.947 -461.593 8.11794 29.8565 -169.337 428.528 PRESSAVG: 45939000 33.5358 -153.85 -98.2049 -153.85 -22.4601 -1.18986 -98.2049 -1.18986 -17.4722 GPRESSAVG: 45939000 33.891 -153.846 -99.835 -154.72 -23.6572 -1.71943 -96.9523 -1.10067 -18.4909 TIMING: 45939000 CPU: 42348.8, 0.00838118/step Wall: 42348.8, 0.00838118/step, 9.45444 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45939000 1861.0530 10414.5260 6884.3828 88.6549 -67916.4860 -682.0020 0.0000 0.0000 21832.3124 -27517.5588 308.5234 -49349.8712 -27345.4588 309.2138 -15.8731 7.0760 309953.1722 -2.1322 -2.7524 PRESSURE: 45939500 -170.199 261.038 -78.8208 261.038 302.075 -334.422 -78.8208 -334.422 479.649 GPRESSURE: 45939500 67.256 455.384 -95.6902 287.821 194.288 -335.586 -137.446 -406.521 487.395 PRESSAVG: 45939500 42.6018 -97.0847 -38.5219 -97.0847 2.1416 -14.8377 -38.5219 -14.8377 -8.8366 GPRESSAVG: 45939500 42.5505 -97.3935 -37.9534 -97.4693 0.495912 -14.6762 -38.23 -15.1075 -7.24797 TIMING: 45939500 CPU: 42353, 0.00839257/step Wall: 42353, 0.00839256/step, 9.46611 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45939500 1931.4297 10276.1201 6868.3970 76.7077 -67774.4699 -590.6225 0.0000 0.0000 21875.0719 -27337.3659 309.1277 -49212.4378 -27164.5384 309.7157 203.8413 249.6466 309729.0788 11.9689 11.9328 LDB: ============= START OF LOAD BALANCING ============== 42355.2 LDB: ============== END OF LOAD BALANCING =============== 42355.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42355.2 LDB: ============= START OF LOAD BALANCING ============== 42355.6 LDB: Largest compute 2942 load 0.040437 is 13.6% of average load 0.297227 LDB: Average compute 0.010225 is 3.4% of average load 0.297227 LDB: TIME 42355.6 LOAD: AVG 0.297227 MAX 0.32655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42355.6 LOAD: AVG 0.297227 MAX 0.32655 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42355.6 LOAD: AVG 0.297227 MAX 0.313264 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42355.6 LDB: =============== DONE WITH MIGRATION ================ 42355.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45940000 WRITING COORDINATES TO RESTART FILE AT STEP 45940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45940000 -305.996 219.371 178.741 219.371 -68.1408 -5.98643 178.741 -5.98643 -294.744 GPRESSURE: 45940000 -289.683 117.233 365.473 140.694 -85.2372 -29.8589 97.3765 -24.0815 -247.357 PRESSAVG: 45940000 53.9916 -71.8939 -37.6384 -71.8939 -93.0713 0.876211 -37.6384 0.876211 -11.2319 GPRESSAVG: 45940000 55.1223 -72.143 -37.7378 -71.3071 -93.055 1.5952 -35.6105 2.36373 -12.4854 TIMING: 45940000 CPU: 42357.2, 0.00839452/step Wall: 42357.2, 0.00839452/step, 9.46716 hours remaining, 3851.671875 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: 45940000 1861.7263 10443.2606 6898.2528 83.6171 -67827.7697 -702.4425 0.0000 0.0000 22060.9534 -27182.4021 311.7545 -49243.3556 -27009.9951 309.8895 -222.9602 -207.4256 311155.8947 -16.7705 -16.8060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45940000 PRESSURE: 45940500 13.8146 20.0172 -201.861 20.0172 -39.2836 -37.7809 -201.861 -37.7809 55.6978 GPRESSURE: 45940500 129.695 50.2833 -144.337 59.7303 -177.647 51.073 -229.367 -22.1477 119.225 PRESSAVG: 45940500 19.7108 -70.7052 -0.682698 -70.7052 -9.73467 21.9088 -0.682698 21.9088 -24.8737 GPRESSAVG: 45940500 20.3719 -70.1209 0.667592 -70.6267 -7.88368 21.3761 0.175373 22.0318 -23.8399 TIMING: 45940500 CPU: 42361.4, 0.00833867/step Wall: 42361.4, 0.00833867/step, 9.403 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45940500 1853.9925 10396.6653 6885.6573 72.5529 -67560.1576 -733.9275 0.0000 0.0000 22001.6950 -27083.5220 310.9171 -49085.2170 -26909.2803 311.4083 10.0763 23.7579 310397.5962 -4.9658 -3.7839 PRESSURE: 45941000 409.854 -292.288 -207.5 -292.288 437.758 0.271479 -207.5 0.271479 347.274 GPRESSURE: 45941000 422.261 -314.329 -118.852 -350.402 492.315 -22.1408 -255.32 65.7102 298.266 PRESSAVG: 45941000 -31.084 -79.7971 12.9153 -79.7971 64.2348 -64.3599 12.9153 -64.3599 -10.1791 GPRESSAVG: 45941000 -30.7226 -79.5831 13.4045 -78.2113 64.2314 -65.7043 14.853 -65.0239 -13.0636 TIMING: 45941000 CPU: 42365.5, 0.00836374/step Wall: 42365.5, 0.00836374/step, 9.43011 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45941000 1846.7389 10340.0535 6843.9111 96.5284 -67671.5569 -733.6013 0.0000 0.0000 22022.0221 -27255.9042 311.2043 -49277.9263 -27091.6197 310.7528 398.2952 404.2809 309742.8080 7.6572 6.8151 LDB: ============= START OF LOAD BALANCING ============== 42368.6 LDB: ============== END OF LOAD BALANCING =============== 42368.6 LDB: =============== DONE WITH MIGRATION ================ 42368.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42368.9 LDB: Largest compute 2936 load 0.040330 is 13.6% of average load 0.297605 LDB: Average compute 0.010225 is 3.4% of average load 0.297605 LDB: TIME 42368.9 LOAD: AVG 0.297605 MAX 0.320273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42368.9 LOAD: AVG 0.297605 MAX 0.320273 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42369 LOAD: AVG 0.297605 MAX 0.313907 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42369 LDB: =============== DONE WITH MIGRATION ================ 42369 Info: useSync: 1 useProxySync: 0 PRESSURE: 45941500 386.689 -61.0931 303.023 -61.0931 -64.6112 -146.172 303.023 -146.172 -304.565 GPRESSURE: 45941500 439.362 -127.593 201.218 32.9346 25.1101 -91.5234 174.275 -34.333 -343.877 PRESSAVG: 45941500 42.4082 -88.6597 -1.62737 -88.6597 -20.246 20.2859 -1.62737 20.2859 -3.78666 GPRESSAVG: 45941500 41.7232 -89.4814 -2.00623 -88.9965 -20.1576 20.6006 -3.73388 20.0964 -3.9779 TIMING: 45941500 CPU: 42369.7, 0.00838815/step Wall: 42369.7, 0.00838815/step, 9.45647 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45941500 1825.5344 10403.8827 6863.5378 74.7454 -67710.8889 -544.3269 0.0000 0.0000 22132.0684 -26955.4472 312.7594 -49087.5155 -26773.3509 311.2566 5.8375 40.1984 311451.5410 6.1252 5.8626 PRESSURE: 45942000 -119.915 164.967 -39.7694 164.967 -47.7384 278.381 -39.7694 278.381 65.7386 GPRESSURE: 45942000 -38.1957 114.281 -112.787 342.177 18.4228 412.511 -81.0003 219.257 -25.0153 PRESSAVG: 45942000 63.3399 27.1024 40.0443 27.1024 -33.9115 10.1147 40.0443 10.1147 -10.3291 GPRESSAVG: 45942000 63.7522 28.0134 37.5086 26.9289 -34.6678 8.43852 42.8034 11.459 -10.9738 TIMING: 45942000 CPU: 42373.9, 0.00835086/step Wall: 42373.9, 0.00835086/step, 9.41328 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45942000 1881.5108 10375.0800 6791.3775 77.5486 -67685.7453 -597.8107 0.0000 0.0000 22069.0606 -27088.9784 311.8690 -49158.0390 -26919.6618 311.7158 -33.9715 -14.9294 312412.4652 6.3664 6.0369 PRESSURE: 45942500 -170.172 -184.621 -287.1 -184.621 -137.73 -107.91 -287.1 -107.91 532.788 GPRESSURE: 45942500 -116.728 -284 -261.722 -105.023 -73.5192 -398.92 -159.917 51.1104 452.315 PRESSAVG: 45942500 41.4861 -19.1579 39.8908 -19.1579 -19.4962 -54.8506 39.8908 -54.8506 8.50788 GPRESSAVG: 45942500 42.221 -21.6051 41.0433 -19.0736 -19.6199 -54.5964 38.7165 -54.6875 8.42539 TIMING: 45942500 CPU: 42378.1, 0.00833536/step Wall: 42378.1, 0.00833536/step, 9.39464 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45942500 1808.9347 10444.1633 6814.8551 83.4745 -67805.1800 -644.9180 0.0000 0.0000 22051.1221 -27247.5483 311.6155 -49298.6704 -27066.1722 311.5558 74.9619 87.3560 311151.6159 10.1659 10.3422 LDB: ============= START OF LOAD BALANCING ============== 42382 LDB: ============== END OF LOAD BALANCING =============== 42382 LDB: =============== DONE WITH MIGRATION ================ 42382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42382.3 LDB: Largest compute 2936 load 0.041252 is 13.9% of average load 0.297181 LDB: Average compute 0.010213 is 3.4% of average load 0.297181 LDB: TIME 42382.3 LOAD: AVG 0.297181 MAX 0.32534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42382.3 LOAD: AVG 0.297181 MAX 0.32534 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42382.3 LOAD: AVG 0.297181 MAX 0.313416 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42382.3 LDB: =============== DONE WITH MIGRATION ================ 42382.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45943000 4.40033 363.193 -168.446 363.193 158.418 -236.076 -168.446 -236.076 119.839 GPRESSURE: 45943000 89.6851 202.924 -160.053 294.136 0.249888 -242.423 -154.598 -181.692 234.828 PRESSAVG: 45943000 -28.6277 -57.549 33.7188 -57.549 -46.2259 -59.6522 33.7188 -59.6522 5.01044 GPRESSAVG: 45943000 -30.1894 -54.7802 33.2662 -59.7593 -46.0711 -60.1584 33.3841 -62.3424 7.45852 TIMING: 45943000 CPU: 42382.3, 0.00835734/step Wall: 42382.3, 0.00835734/step, 9.41826 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45943000 1892.4891 10467.5310 6858.7416 79.7304 -68045.1071 -514.7811 0.0000 0.0000 21976.2542 -27285.1417 310.5575 -49261.3960 -27112.7917 310.6346 94.2190 108.2544 310808.4551 -23.2810 -22.9340 PRESSURE: 45943500 409.432 -7.65467 -23.5333 -7.65466 -341.798 -1.82325 -23.5333 -1.82325 -339.034 GPRESSURE: 45943500 341.709 2.28201 32.431 129.043 -336.326 33.386 -84.0425 -1.04445 -252.69 PRESSAVG: 45943500 69.1996 -9.57671 -7.48387 -9.57671 -52.4014 2.51674 -7.48387 2.51674 29.4256 GPRESSAVG: 45943500 69.1753 -9.68362 -9.13662 -9.79965 -54.2352 3.57616 -8.10626 2.10371 29.3116 TIMING: 45943500 CPU: 42386.4, 0.00834964/step Wall: 42386.4, 0.00834964/step, 9.40842 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45943500 1883.7744 10447.4602 6759.0715 78.8467 -67860.8504 -593.9372 0.0000 0.0000 21900.4060 -27385.2289 309.4857 -49285.6348 -27209.7112 310.6027 -90.4667 -82.4356 311486.8156 15.4079 14.7506 PRESSURE: 45944000 311.507 -130.863 281.757 -130.863 -5.07518 426.967 281.757 426.967 140.413 GPRESSURE: 45944000 215.45 -225.963 326.116 -133.306 90.2592 369.668 236.136 495.7 175.909 PRESSAVG: 45944000 48.031 -27.9828 31.8339 -27.9828 63.4984 24.9965 31.8339 24.9965 31.2702 GPRESSAVG: 45944000 46.7866 -28.4277 32.5567 -28.3376 64.2094 26.371 30.3134 27.5988 31.347 TIMING: 45944000 CPU: 42390.6, 0.00838089/step Wall: 42390.6, 0.00838089/step, 9.44247 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45944000 1861.6671 10447.4433 6868.0074 84.8008 -67792.6374 -677.6820 0.0000 0.0000 21936.9386 -27271.4623 310.0020 -49208.4009 -27098.1026 311.3225 148.9482 160.5394 310417.6023 47.5999 47.4477 LDB: ============= START OF LOAD BALANCING ============== 42395.4 LDB: ============== END OF LOAD BALANCING =============== 42395.4 LDB: =============== DONE WITH MIGRATION ================ 42395.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42395.7 LDB: Largest compute 2936 load 0.037273 is 12.5% of average load 0.297012 LDB: Average compute 0.010209 is 3.4% of average load 0.297012 LDB: TIME 42395.7 LOAD: AVG 0.297012 MAX 0.325474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42395.7 LOAD: AVG 0.297012 MAX 0.325474 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42395.7 LOAD: AVG 0.297012 MAX 0.31296 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42395.7 LDB: =============== DONE WITH MIGRATION ================ 42395.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45944500 206.296 126.713 276.828 126.713 -737.636 601.845 276.828 601.845 588.718 GPRESSURE: 45944500 15.3325 80.4337 219.341 27.503 -586.649 585.439 298.951 552.498 591.17 PRESSAVG: 45944500 50.4981 -61.6519 -3.14326 -61.6519 -48.3207 -7.43878 -3.14326 -7.43878 2.17554 GPRESSAVG: 45944500 50.2718 -61.7768 -2.15671 -61.9052 -47.5778 -6.24557 -2.85784 -9.07975 -0.777702 TIMING: 45944500 CPU: 42394.8, 0.00838797/step Wall: 42394.8, 0.00838797/step, 9.44929 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45944500 1852.7669 10401.5004 6864.2844 75.2384 -67906.6920 -630.7551 0.0000 0.0000 21999.8855 -27343.7716 310.8915 -49343.6571 -27173.6704 309.8551 19.1260 6.6178 310931.5468 1.4510 0.6388 WRITING COORDINATES TO DCD FILE AT STEP 45945000 WRITING COORDINATES TO RESTART FILE AT STEP 45945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45945000 350.114 -200.202 -476.445 -200.202 359.874 96.8386 -476.445 96.8386 704.68 GPRESSURE: 45945000 336.207 -12.4671 -423.34 -8.20232 418.868 152.189 -434.457 162.367 776.478 PRESSAVG: 45945000 45.49 -22.6109 3.25905 -22.6109 -31.4851 17.1084 3.25905 17.1084 4.80248 GPRESSAVG: 45945000 44.4001 -22.7646 4.83159 -23.1394 -31.3011 18.6244 3.40469 18.2641 4.74704 TIMING: 45945000 CPU: 42399, 0.0083983/step Wall: 42399, 0.0083983/step, 9.45976 hours remaining, 3851.671875 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: 45945000 1806.8101 10320.7930 6836.4276 80.7120 -67821.1176 -593.0207 0.0000 0.0000 21839.4580 -27529.9377 308.6244 -49369.3956 -27360.7518 309.6465 471.5562 510.5178 309919.8573 6.2691 5.9487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45945000 PRESSURE: 45945500 -262.316 -16.4761 71.7159 -16.4761 -337.009 190.822 71.7159 190.822 -499.054 GPRESSURE: 45945500 -237.211 -44.8572 -78.5874 -13.2329 -380.075 228.963 207.254 167.443 -453.201 PRESSAVG: 45945500 55.8348 16.6418 61.4517 16.6418 -3.63598 -18.4942 61.4517 -18.4942 4.67477 GPRESSAVG: 45945500 57.1066 16.539 61.4852 19.7088 -1.22323 -16.8973 62.6634 -15.3619 1.52967 TIMING: 45945500 CPU: 42403.2, 0.00833892/step Wall: 42403.2, 0.00833892/step, 9.3917 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45945500 1861.3395 10306.7127 6865.3809 91.8206 -67670.7331 -801.6295 0.0000 0.0000 21779.4131 -27567.6959 307.7759 -49347.1090 -27393.7678 308.4610 -366.1264 -356.8289 310697.5973 18.9578 19.1377 LDB: ============= START OF LOAD BALANCING ============== 42408.7 LDB: ============== END OF LOAD BALANCING =============== 42408.7 LDB: =============== DONE WITH MIGRATION ================ 42408.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42409.1 LDB: Largest compute 952 load 0.041496 is 13.9% of average load 0.298610 LDB: Average compute 0.010235 is 3.4% of average load 0.298610 LDB: TIME 42409.1 LOAD: AVG 0.29861 MAX 0.317291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42409.1 LOAD: AVG 0.29861 MAX 0.317291 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42409.1 LOAD: AVG 0.29861 MAX 0.314713 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42409.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42409.1 PRESSURE: 45946000 598.275 -4.5621 409.977 -4.5621 83.0195 108.859 409.977 108.859 -126.316 GPRESSURE: 45946000 469.019 106.993 446.816 -161.172 178.346 22.3169 344.155 203.603 -16.9354 PRESSAVG: 45946000 48.4309 -29.6246 46.0039 -29.6246 12.4791 -37.1763 46.0039 -37.1763 8.22997 GPRESSAVG: 45946000 48.0872 -30.2111 46.6117 -29.2296 12.2034 -38.2268 47.4203 -39.0296 7.93183 TIMING: 45946000 CPU: 42407.4, 0.00835959/step Wall: 42407.4, 0.00835959/step, 9.41383 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45946000 1793.6171 10293.3673 6818.3846 87.2321 -67846.9677 -618.1455 0.0000 0.0000 21925.8237 -27546.6883 309.8449 -49472.5120 -27369.5817 309.3129 184.9928 210.1430 310123.2073 23.0467 22.7408 PRESSURE: 45946500 -233.858 -161.376 -49.3406 -161.376 107.777 276.024 -49.3406 276.024 56.104 GPRESSURE: 45946500 -266.211 -236.3 102.685 -1.52381 101.14 231.63 80.7323 33.1037 137.154 PRESSAVG: 45946500 -4.15533 6.70965 53.8427 6.70965 -2.0829 -9.7888 53.8427 -9.7888 4.83517 GPRESSAVG: 45946500 -3.13035 4.31284 50.8202 6.64871 -3.55702 -6.44769 55.0565 -9.98593 6.64124 TIMING: 45946500 CPU: 42411.5, 0.00829218/step Wall: 42411.5, 0.00829218/step, 9.33676 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45946500 1864.1992 10363.3467 6855.9813 91.8899 -67590.2122 -746.3896 0.0000 0.0000 21968.6503 -27192.5344 310.4501 -49161.1847 -27021.6076 310.3649 -23.3259 -9.3059 310732.8420 -0.4677 -0.0154 PRESSURE: 45947000 478.539 35.7152 246.396 35.7152 35.1201 -88.8762 246.396 -88.8762 -192.037 GPRESSURE: 45947000 367.752 -152.731 236.821 72.351 79.4256 29.5495 278.885 125.93 -118.814 PRESSAVG: 45947000 49.7369 58.6909 53.0337 58.6909 46.2895 -7.17328 53.0337 -7.17328 -1.81203 GPRESSAVG: 45947000 48.5021 57.9601 52.0146 58.6618 46.5983 -6.77633 53.2956 -6.30753 -3.83178 TIMING: 45947000 CPU: 42415.7, 0.00833392/step Wall: 42415.7, 0.00833392/step, 9.3826 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45947000 1875.2933 10409.1135 6847.4771 72.0960 -67804.8619 -819.1473 0.0000 0.0000 22196.6829 -27223.3465 313.6725 -49420.0293 -27053.0348 310.8866 107.2073 109.4544 309242.2642 31.4048 30.4229 PRESSURE: 45947500 240.582 -222.084 136.001 -222.084 -585.57 -65.2903 136.001 -65.2903 -67.7867 GPRESSURE: 45947500 353.391 -460.831 123.445 -194.965 -600.235 -205.897 243.655 241.09 -160.817 PRESSAVG: 45947500 24.4747 19.0826 16.0621 19.0826 14.6437 49.2253 16.0621 49.2253 12.0505 GPRESSAVG: 45947500 26.1186 20.1447 15.6865 18.5046 12.6329 49.0846 16.7877 49.1591 12.0501 TIMING: 45947500 CPU: 42419.8, 0.00831289/step Wall: 42419.8, 0.00831289/step, 9.35778 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45947500 1847.6154 10251.8069 6917.8606 100.0677 -67495.8151 -824.0406 0.0000 0.0000 21832.4454 -27370.0597 308.5253 -49202.5051 -27189.4667 310.4926 -137.5917 -135.8867 309944.8131 17.0563 16.9339 LDB: ============= START OF LOAD BALANCING ============== 42422.1 LDB: ============== END OF LOAD BALANCING =============== 42422.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42422.1 LDB: ============= START OF LOAD BALANCING ============== 42422.4 LDB: Largest compute 131 load 0.041744 is 14.0% of average load 0.298330 LDB: Average compute 0.010258 is 3.4% of average load 0.298330 LDB: TIME 42422.4 LOAD: AVG 0.29833 MAX 0.322219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42422.4 LOAD: AVG 0.29833 MAX 0.322219 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42422.4 LOAD: AVG 0.29833 MAX 0.314177 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42422.4 LDB: =============== DONE WITH MIGRATION ================ 42422.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45948000 -92.5384 -27.3893 -88.7314 -27.3893 -460.78 -122.067 -88.7314 -122.067 135.689 GPRESSURE: 45948000 -203.913 71.4551 -94.1152 30.7496 -317.737 55.86 -112.181 -373.015 168.328 PRESSAVG: 45948000 -16.1053 -21.1005 8.18011 -21.1005 3.49371 -46.0375 8.18011 -46.0375 -5.8255 GPRESSAVG: 45948000 -15.0101 -22.2199 10.9853 -20.6266 3.29734 -45.8708 6.02055 -48.0287 -4.47283 TIMING: 45948000 CPU: 42424, 0.00840321/step Wall: 42424, 0.00840321/step, 9.45828 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45948000 1895.6104 10474.5802 6881.4292 75.0827 -67639.4094 -870.6829 0.0000 0.0000 22039.0875 -27144.3023 311.4455 -49183.3898 -26972.3069 310.3319 -139.2098 -117.7741 309948.9041 -6.1457 -5.3952 PRESSURE: 45948500 729.494 22.3735 -75.5367 22.3735 290.592 -161.307 -75.5367 -161.307 169.179 GPRESSURE: 45948500 655.838 30.9804 -65.9114 18.1503 409.349 -127.833 156.874 -329.259 118.205 PRESSAVG: 45948500 78.5502 -41.1562 -75.9618 -41.1562 -50.3053 -13.759 -75.9618 -13.759 17.7473 GPRESSAVG: 45948500 77.5647 -41.1754 -75.0997 -39.2767 -49.7043 -15.8331 -76.5258 -12.9081 18.0986 TIMING: 45948500 CPU: 42428.2, 0.00831997/step Wall: 42428.2, 0.00831997/step, 9.36344 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45948500 1858.1185 10317.7174 6838.9556 84.8151 -67813.5032 -442.3068 0.0000 0.0000 21806.0547 -27350.1487 308.1524 -49156.2034 -27179.4492 310.1156 396.4215 394.4640 310707.9095 15.3307 15.3197 PRESSURE: 45949000 -10.2774 181.815 38.771 181.815 55.98 281.521 38.771 281.521 230.193 GPRESSURE: 45949000 19.199 372.63 -104.008 216.268 17.6977 288.931 -27.8219 96.3696 307.466 PRESSAVG: 45949000 12.9214 -20.9588 -54.8507 -20.9588 -59.3308 14.3484 -54.8507 14.3484 -28.8265 GPRESSAVG: 45949000 13.6477 -21.6079 -55.5512 -20.4797 -61.7624 15.6186 -55.1467 13.9256 -27.8171 TIMING: 45949000 CPU: 42432.4, 0.00832614/step Wall: 42432.4, 0.00832614/step, 9.36922 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45949000 1893.9423 10401.2770 6877.7065 87.1970 -67863.7751 -658.6186 0.0000 0.0000 21983.7526 -27278.5183 310.6635 -49262.2709 -27117.5307 309.2646 91.9651 114.7876 309953.1208 -25.0786 -25.3106 LDB: ============= START OF LOAD BALANCING ============== 42435.4 LDB: ============== END OF LOAD BALANCING =============== 42435.4 LDB: =============== DONE WITH MIGRATION ================ 42435.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42435.8 LDB: Largest compute 952 load 0.038441 is 12.9% of average load 0.297785 LDB: Average compute 0.010227 is 3.4% of average load 0.297785 LDB: TIME 42435.8 LOAD: AVG 0.297785 MAX 0.320298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42435.8 LOAD: AVG 0.297785 MAX 0.320298 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42435.8 LOAD: AVG 0.297785 MAX 0.313753 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42435.8 LDB: =============== DONE WITH MIGRATION ================ 42435.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45949500 -77.4221 -117.971 66.6063 -117.971 581.987 8.65558 66.6063 8.65558 276.248 GPRESSURE: 45949500 159.304 -153.644 70.6256 3.88576 456.327 -86.8374 38.4276 161.522 219.898 PRESSAVG: 45949500 6.58485 -33.1328 -57.6267 -33.1328 -10.3892 -36.8115 -57.6267 -36.8115 -0.473595 GPRESSAVG: 45949500 7.72951 -34.507 -59.281 -30.7892 -10.6242 -38.8563 -58.1317 -35.9964 -1.70311 TIMING: 45949500 CPU: 42436.5, 0.00836905/step Wall: 42436.5, 0.00836905/step, 9.41635 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45949500 1929.8932 10295.2520 6841.3931 87.8858 -67747.8719 -664.9912 0.0000 0.0000 21972.6315 -27285.8075 310.5064 -49258.4390 -27113.5939 310.0873 260.2709 278.5099 308942.4001 -1.4260 -1.5326 WRITING COORDINATES TO DCD FILE AT STEP 45950000 WRITING COORDINATES TO RESTART FILE AT STEP 45950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45950000 268.067 -10.6921 -255.373 -10.6921 258.875 -264.987 -255.373 -264.987 790.546 GPRESSURE: 45950000 361.716 30.4492 -358.759 -58.1823 355.51 -322.937 -220.212 -375.364 678.22 PRESSAVG: 45950000 28.4275 -19.9349 -16.2603 -19.9349 -55.8814 49.7153 -16.2603 49.7153 -28.8923 GPRESSAVG: 45950000 27.7876 -19.1356 -16.378 -18.6477 -54.8962 49.1903 -15.0764 48.3828 -28.2404 TIMING: 45950000 CPU: 42440.8, 0.00846736/step Wall: 42440.8, 0.00846736/step, 9.52578 hours remaining, 3851.671875 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: 45950000 1845.7065 10397.2210 6870.1135 82.6071 -67777.7617 -618.8883 0.0000 0.0000 21944.8587 -27256.1431 310.1139 -49201.0018 -27075.3189 310.6450 439.1627 465.1488 308888.5172 -18.7821 -18.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45950000 PRESSURE: 45950500 433.577 397.624 -226.922 397.624 159.927 -367.044 -226.922 -367.044 -903.731 GPRESSURE: 45950500 426.074 412.518 -179.309 441.364 134.929 -280.312 -189.554 -262.995 -881.211 PRESSAVG: 45950500 42.4615 54.6345 -23.152 54.6345 30.1212 -44.2967 -23.152 -44.2967 2.30916 GPRESSAVG: 45950500 43.0899 56.7598 -19.9841 57.5736 29.0198 -43.5337 -26.2307 -42.301 0.431774 TIMING: 45950500 CPU: 42445, 0.00841459/step Wall: 42445, 0.00841459/step, 9.46525 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45950500 1902.7273 10453.7828 6865.5155 94.4800 -67712.4475 -666.1990 0.0000 0.0000 21949.6964 -27112.4444 310.1822 -49062.1408 -26945.4724 311.2292 -103.4090 -106.7358 309391.3669 24.9640 24.1805 LDB: ============= START OF LOAD BALANCING ============== 42448.9 LDB: ============== END OF LOAD BALANCING =============== 42448.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42448.9 LDB: ============= START OF LOAD BALANCING ============== 42449.2 LDB: Largest compute 143 load 0.038491 is 12.9% of average load 0.297347 LDB: Average compute 0.010235 is 3.4% of average load 0.297347 LDB: TIME 42449.2 LOAD: AVG 0.297347 MAX 0.324171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42449.2 LOAD: AVG 0.297347 MAX 0.324171 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42449.2 LOAD: AVG 0.297347 MAX 0.313598 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42449.2 LDB: =============== DONE WITH MIGRATION ================ 42449.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45951000 -577.847 165.014 0.598662 165.014 17.3341 -242.916 0.598662 -242.916 -416.058 GPRESSURE: 45951000 -476.219 152.314 -48.8899 158.039 -54.5093 -176.618 4.33258 -154.092 -359.413 PRESSAVG: 45951000 51.5562 46.0185 -31.2743 46.0185 -32.4425 43.8945 -31.2743 43.8945 -15.1876 GPRESSAVG: 45951000 50.5165 46.3444 -32.8683 42.0812 -34.542 42.1623 -32.5674 41.852 -14.9161 TIMING: 45951000 CPU: 42449.2, 0.00840969/step Wall: 42449.2, 0.0084097/step, 9.45857 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45951000 1904.2568 10410.0477 6844.8118 83.1441 -67503.1592 -722.2881 0.0000 0.0000 21986.1343 -26997.0526 310.6972 -48983.1869 -26821.6183 311.7208 -325.5235 -296.7139 310822.7326 1.3087 0.3528 PRESSURE: 45951500 -262.744 -256.675 76.0027 -256.675 -380.992 74.3654 76.0027 74.3654 -316.975 GPRESSURE: 45951500 -92.1659 -139.465 120.089 -180.283 -471.308 86.5928 -37.8987 -133.081 -347.469 PRESSAVG: 45951500 68.9624 -29.9772 -11.3112 -29.9772 -84.4493 9.69811 -11.3112 9.69811 1.60026 GPRESSAVG: 45951500 69.8965 -28.092 -12.319 -29.4811 -83.3436 10.0828 -9.10807 10.608 1.30103 TIMING: 45951500 CPU: 42453.4, 0.00835532/step Wall: 42453.4, 0.00835531/step, 9.39625 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45951500 1887.3699 10426.7700 6820.8441 86.9496 -67495.2100 -729.6897 0.0000 0.0000 21924.7146 -27078.2515 309.8292 -49002.9661 -26906.3200 312.5234 -320.2369 -303.6478 311663.2935 -4.6289 -4.0487 PRESSURE: 45952000 110.945 -206.739 -284.682 -206.739 378.221 -8.27846 -284.682 -8.27846 496.671 GPRESSURE: 45952000 163.839 -225.06 -206.061 -241.793 388.79 34.0912 -123.343 94.6961 475.179 PRESSAVG: 45952000 79.0245 2.07896 -24.7817 2.07896 -46.6307 -12.9133 -24.7817 -12.9133 -2.00468 GPRESSAVG: 45952000 78.8328 3.71694 -26.271 5.16118 -47.2468 -14.5273 -24.3083 -11.9143 -1.53278 TIMING: 45952000 CPU: 42457.6, 0.00840007/step Wall: 42457.6, 0.00840007/step, 9.44541 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45952000 1842.4473 10438.5289 6830.3653 84.9267 -67980.1834 -555.6193 0.0000 0.0000 22036.8421 -27302.6923 311.4137 -49339.5345 -27123.9636 310.5644 328.6123 342.6030 308641.2743 10.1297 10.0177 LDB: ============= START OF LOAD BALANCING ============== 42462.3 LDB: ============== END OF LOAD BALANCING =============== 42462.3 LDB: =============== DONE WITH MIGRATION ================ 42462.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42462.7 LDB: Largest compute 132 load 0.037815 is 12.6% of average load 0.299005 LDB: Average compute 0.010299 is 3.4% of average load 0.299005 LDB: TIME 42462.7 LOAD: AVG 0.299005 MAX 0.324828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42462.7 LOAD: AVG 0.299005 MAX 0.324828 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42462.7 LOAD: AVG 0.299005 MAX 0.315231 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42462.7 LDB: =============== DONE WITH MIGRATION ================ 42462.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45952500 3.94577 -146.005 232.516 -146.005 586.833 131.109 232.516 131.109 431.666 GPRESSURE: 45952500 78.6933 -220.021 35.0731 -72.4222 622.535 -149.193 146.252 289.056 352.146 PRESSAVG: 45952500 65.9234 -49.7411 -0.851375 -49.7411 -51.0154 -4.22155 -0.851375 -4.22155 0.891526 GPRESSAVG: 45952500 67.2401 -51.8791 0.232285 -48.6666 -50.4397 -4.17969 -2.83217 -4.56336 1.23668 TIMING: 45952500 CPU: 42461.8, 0.00845278/step Wall: 42461.8, 0.00845278/step, 9.50351 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45952500 1825.5475 10382.0178 6823.5872 72.3763 -67926.5103 -599.7934 0.0000 0.0000 21961.2916 -27461.4834 310.3461 -49422.7750 -27281.7001 310.1043 340.8147 351.1247 308752.1982 5.2665 6.0124 PRESSURE: 45953000 -151.62 -165.609 -273.11 -165.609 293.069 22.8509 -273.11 22.8509 -515.172 GPRESSURE: 45953000 -270.404 -77.0823 -291.51 -270.224 413.271 104.512 -91.239 187.98 -423.122 PRESSAVG: 45953000 56.5336 24.0796 2.07785 24.0796 -38.6347 -10.275 2.07785 -10.275 -9.4944 GPRESSAVG: 45953000 55.0651 25.5296 2.10759 21.7282 -37.3826 -9.43578 1.22988 -8.93841 -10.8879 TIMING: 45953000 CPU: 42466, 0.00841647/step Wall: 42466, 0.00841647/step, 9.46152 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45953000 1838.5807 10303.1372 6756.7012 81.7510 -67911.1931 -599.0859 0.0000 0.0000 21570.1884 -27959.9205 304.8192 -49530.1089 -27793.4160 309.1908 -124.5742 -93.4186 310069.3279 2.8015 2.2649 PRESSURE: 45953500 109.476 118.073 53.7268 118.073 -486.412 7.52842 53.7268 7.52842 -255.054 GPRESSURE: 45953500 -22.5789 -39.8147 47.5321 164.965 -337.636 -72.6649 19.5335 -82.9264 -207.427 PRESSAVG: 45953500 31.6364 15.7085 42.1516 15.7085 -34.5548 18.2571 42.1516 18.2571 -30.1555 GPRESSAVG: 45953500 30.4248 17.4934 41.0899 14.0638 -32.5493 17.8283 42.9572 17.9092 -31.3998 TIMING: 45953500 CPU: 42470.2, 0.00835715/step Wall: 42470.2, 0.00835715/step, 9.39367 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45953500 1845.7646 10262.4365 6800.7416 97.1498 -67947.7364 -737.6079 0.0000 0.0000 21841.4274 -27837.8243 308.6522 -49679.2517 -27665.3057 307.8802 -210.6634 -189.2139 308321.3569 -11.0247 -11.1748 LDB: ============= START OF LOAD BALANCING ============== 42475.8 LDB: ============== END OF LOAD BALANCING =============== 42475.8 LDB: =============== DONE WITH MIGRATION ================ 42475.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42476.1 LDB: Largest compute 2960 load 0.038606 is 12.9% of average load 0.298744 LDB: Average compute 0.010225 is 3.4% of average load 0.298744 LDB: TIME 42476.1 LOAD: AVG 0.298744 MAX 0.32266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42476.1 LOAD: AVG 0.298744 MAX 0.32266 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42476.1 LOAD: AVG 0.298744 MAX 0.314895 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42476.1 LDB: =============== DONE WITH MIGRATION ================ 42476.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45954000 -364.681 72.4877 162.47 72.4877 385.265 -347.37 162.47 -347.37 -78.7007 GPRESSURE: 45954000 -142.071 131.987 312.494 151.092 270.574 -509.592 266.188 -289.499 -86.3404 PRESSAVG: 45954000 88.9138 35.8451 9.8544 35.8451 -77.1842 -4.20627 9.8544 -4.20627 16.5739 GPRESSAVG: 45954000 89.6416 36.2532 10.8006 35.5258 -76.5527 -4.88593 10.0271 -2.50444 16.2845 TIMING: 45954000 CPU: 42474.4, 0.00841209/step Wall: 42474.4, 0.00841208/step, 9.45425 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45954000 1885.1928 10391.8186 6791.0189 84.6610 -67922.8725 -713.1500 0.0000 0.0000 21849.1934 -27634.1379 308.7620 -49483.3312 -27462.3093 308.3574 -19.3723 14.0542 309667.5309 9.4345 9.7911 PRESSURE: 45954500 227.009 -89.7197 108.767 -89.7197 -78.5172 106.864 108.767 106.864 595.103 GPRESSURE: 45954500 248.225 120.884 90.4977 36.2833 39.2903 119.692 -59.7286 -77.8159 442.924 PRESSAVG: 45954500 49.2973 30.9082 43.4257 30.9082 -12.0773 -18.069 43.4257 -18.069 1.5598 GPRESSAVG: 45954500 50.2103 31.1124 45.291 30.6307 -12.2993 -16.5823 43.0736 -19.5028 2.11761 TIMING: 45954500 CPU: 42478.6, 0.00837195/step Wall: 42478.6, 0.00837195/step, 9.40798 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45954500 1844.9447 10433.9962 6828.0341 80.3757 -67868.5188 -712.1908 0.0000 0.0000 21798.6057 -27594.7531 308.0471 -49393.3588 -27429.3226 308.6948 247.8650 243.4798 309837.0772 12.9266 13.3429 WRITING COORDINATES TO DCD FILE AT STEP 45955000 WRITING COORDINATES TO RESTART FILE AT STEP 45955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45955000 3.21151 133.133 88.2526 133.133 288.553 -121.856 88.2526 -121.856 200.142 GPRESSURE: 45955000 63.2375 272.128 -59.4418 0.806174 271.386 -297.357 -211.998 -395.252 216.713 PRESSAVG: 45955000 47.4015 -20.5369 -12.2196 -20.5369 -26.7864 0.742338 -12.2196 0.742338 32.0027 GPRESSAVG: 45955000 48.4737 -20.1517 -14.5304 -20.9596 -27.0437 1.42926 -13.5463 0.690559 33.4103 TIMING: 45955000 CPU: 42482.8, 0.00844649/step Wall: 42482.8, 0.00844649/step, 9.49057 hours remaining, 3851.671875 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: 45955000 1867.8772 10320.6780 6852.1201 84.8780 -67721.5766 -689.4874 0.0000 0.0000 21841.0323 -27444.4783 308.6467 -49285.5106 -27274.4870 309.5762 163.9691 183.7786 309735.9094 17.5393 18.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45955000 PRESSURE: 45955500 -12.226 78.064 -507.74 78.064 -168.122 -28.5376 -507.74 -28.5376 -159.763 GPRESSURE: 45955500 -31.544 -5.0826 -539.048 251.646 -100.921 -168.75 -381.846 41.9381 -144.852 PRESSAVG: 45955500 16.768 58.7385 -32.6656 58.7385 -37.3054 22.5656 -32.6656 22.5656 27.4266 GPRESSAVG: 45955500 17.6711 58.0629 -31.9758 59.0132 -35.3805 21.9663 -33.1116 24.7771 28.1754 TIMING: 45955500 CPU: 42487, 0.00842564/step Wall: 42487, 0.00842564/step, 9.46597 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45955500 1897.0747 10362.1839 6803.3459 87.9210 -68052.6316 -462.3635 0.0000 0.0000 21849.2303 -27515.2392 308.7625 -49364.4695 -27339.4645 309.8807 -113.3705 -92.4391 309479.0172 2.2964 3.4886 LDB: ============= START OF LOAD BALANCING ============== 42489.2 LDB: ============== END OF LOAD BALANCING =============== 42489.2 LDB: =============== DONE WITH MIGRATION ================ 42489.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42489.6 LDB: Largest compute 2960 load 0.038559 is 13.0% of average load 0.297648 LDB: Average compute 0.010223 is 3.4% of average load 0.297648 LDB: TIME 42489.6 LOAD: AVG 0.297648 MAX 0.323454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42489.6 LOAD: AVG 0.297648 MAX 0.323454 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42489.6 LOAD: AVG 0.297648 MAX 0.313723 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42489.6 LDB: =============== DONE WITH MIGRATION ================ 42489.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45956000 282.609 269.212 16.2489 269.212 305.311 -69.523 16.2489 -69.523 817.101 GPRESSURE: 45956000 337.592 355.696 15.89 175.108 384.565 6.44735 22.1538 23.5642 723.714 PRESSAVG: 45956000 40.131 29.2316 45.4366 29.2316 -40.9376 -17.7216 45.4366 -17.7216 17.423 GPRESSAVG: 45956000 38.1034 30.5753 43.9449 27.8765 -40.7798 -16.3469 44.0955 -19.1673 18.9099 TIMING: 45956000 CPU: 42491.2, 0.00835661/step Wall: 42491.2, 0.00835661/step, 9.38726 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45956000 1858.7808 10420.3240 6858.3048 71.6424 -67732.5767 -771.8496 0.0000 0.0000 21892.4051 -27402.9692 309.3726 -49295.3742 -27232.6820 309.3901 468.3403 481.9570 309284.4105 5.5388 5.4112 PRESSURE: 45956500 379.836 52.2128 156.511 52.2128 -0.44525 -119.995 156.511 -119.995 152.645 GPRESSURE: 45956500 336.749 99.2421 213.904 186.737 99.5937 -185.815 132.286 -177.169 198.226 PRESSAVG: 45956500 24.9171 62.4459 -30.9757 62.4459 -53.149 5.11217 -30.9757 5.11217 -16.3847 GPRESSAVG: 45956500 25.6994 62.3381 -29.1862 62.7041 -54.4267 5.28065 -29.6835 3.57006 -18.8931 TIMING: 45956500 CPU: 42495.4, 0.00841272/step Wall: 42495.4, 0.00841272/step, 9.44912 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45956500 1851.8339 10350.8781 6786.1225 92.4305 -67779.1336 -581.1687 0.0000 0.0000 21975.9402 -27303.0972 310.5531 -49279.0373 -27123.2197 309.4758 177.3455 211.5226 309818.6555 -14.8722 -15.8735 PRESSURE: 45957000 33.7313 155.585 263.281 155.585 411.731 -219.273 263.281 -219.273 -463.478 GPRESSURE: 45957000 88.9693 40.7204 26.9158 195.5 408.515 -291.479 85.7443 -92.2409 -460.36 PRESSAVG: 45957000 46.3877 45.9815 40.065 45.9815 17.11 -23.8121 40.065 -23.8121 -9.89816 GPRESSAVG: 45957000 46.6972 47.1751 39.3648 46.6011 15.5658 -21.7421 42.2731 -23.5178 -10.7135 TIMING: 45957000 CPU: 42499.6, 0.0084333/step Wall: 42499.6, 0.0084333/step, 9.47106 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45957000 1825.8887 10287.2232 6837.6936 78.6247 -67528.2883 -788.5778 0.0000 0.0000 21961.3289 -27326.1070 310.3466 -49287.4359 -27153.9597 309.9706 -6.0051 12.3749 310681.1498 17.8665 17.1832 LDB: ============= START OF LOAD BALANCING ============== 42502.7 LDB: ============== END OF LOAD BALANCING =============== 42502.7 LDB: =============== DONE WITH MIGRATION ================ 42502.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42503 LDB: Largest compute 1202 load 0.038622 is 13.0% of average load 0.296820 LDB: Average compute 0.010235 is 3.4% of average load 0.296820 LDB: TIME 42503 LOAD: AVG 0.29682 MAX 0.32024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42503 LOAD: AVG 0.29682 MAX 0.32024 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42503 LOAD: AVG 0.29682 MAX 0.312585 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42503 LDB: =============== DONE WITH MIGRATION ================ 42503 Info: useSync: 1 useProxySync: 0 PRESSURE: 45957500 253.969 286.363 140.905 286.363 365.616 271.666 140.905 271.666 858.166 GPRESSURE: 45957500 422.381 136.899 201.813 488.465 335.494 237.298 183.158 351.997 699.35 PRESSAVG: 45957500 10.6555 21.9288 2.82231 21.9288 20.9184 11.4601 2.82231 11.4601 3.0196 GPRESSAVG: 45957500 10.9449 20.7422 3.93649 21.0943 21.1276 10.4641 2.09763 11.5262 2.04509 TIMING: 45957500 CPU: 42503.8, 0.00843169/step Wall: 42503.8, 0.00843169/step, 9.46809 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45957500 1866.1131 10309.1781 6826.5801 82.6001 -67697.9310 -637.5883 0.0000 0.0000 22067.0987 -27183.9493 311.8413 -49251.0480 -27016.7406 310.2496 492.5835 485.7415 308947.8636 11.5312 11.3726 PRESSURE: 45958000 650.01 -8.83918 -108.258 -8.83918 533.578 133.902 -108.258 133.902 105.165 GPRESSURE: 45958000 658.757 116.286 -3.57111 78.7625 560.418 96.8717 -98.0493 23.9539 98.5821 PRESSAVG: 45958000 36.2522 5.84333 50.3891 5.84333 -50.6422 -28.3233 50.3891 -28.3233 -19.0588 GPRESSAVG: 45958000 34.6155 6.33639 50.285 4.99366 -51.8296 -29.957 51.2638 -30.2579 -18.4308 TIMING: 45958000 CPU: 42508, 0.00843702/step Wall: 42508, 0.00843702/step, 9.4729 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45958000 1856.1513 10475.2395 6830.9604 82.4032 -67813.7343 -621.5296 0.0000 0.0000 21958.3473 -27232.1623 310.3045 -49190.5095 -27061.0056 310.7119 429.5844 439.2524 310384.8413 -11.1496 -11.8817 PRESSURE: 45958500 168.691 7.87243 -1.50726 7.87243 383.624 330.845 -1.50726 330.845 210.782 GPRESSURE: 45958500 224.747 148.901 -48.7066 -202.859 413.274 368.637 11.4031 91.1204 199.855 PRESSAVG: 45958500 12.907 11.7943 0.616676 11.7943 15.4636 24.9075 0.616676 24.9075 12.4966 GPRESSAVG: 45958500 12.7243 11.7803 2.89969 11.4904 14.9552 26.6105 -1.01481 24.2872 12.1943 TIMING: 45958500 CPU: 42512.2, 0.00838477/step Wall: 42512.2, 0.00838477/step, 9.41307 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45958500 1841.7745 10395.7844 6766.4102 85.8134 -67619.0068 -820.0615 0.0000 0.0000 22090.9517 -27258.3340 312.1784 -49349.2857 -27090.3472 310.4462 254.3655 279.2920 311357.1012 13.6224 13.2913 LDB: ============= START OF LOAD BALANCING ============== 42516.1 LDB: ============== END OF LOAD BALANCING =============== 42516.1 LDB: =============== DONE WITH MIGRATION ================ 42516.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42516.5 LDB: Largest compute 144 load 0.039435 is 13.2% of average load 0.297960 LDB: Average compute 0.010261 is 3.4% of average load 0.297960 LDB: TIME 42516.5 LOAD: AVG 0.29796 MAX 0.323239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42516.5 LOAD: AVG 0.29796 MAX 0.323239 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42516.5 LOAD: AVG 0.29796 MAX 0.313894 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42516.5 LDB: =============== DONE WITH MIGRATION ================ 42516.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45959000 305.104 -23.1534 -190.216 -23.1534 387.021 83.2948 -190.216 83.2948 54.6115 GPRESSURE: 45959000 239.869 -5.87579 3.02925 -81.1062 473.356 264.749 -146.436 4.17161 27.9142 PRESSAVG: 45959000 29.8856 -13.2623 60.2876 -13.2623 16.4885 27.4239 60.2876 27.4239 23.9412 GPRESSAVG: 45959000 28.4801 -11.5502 58.9818 -12.747 15.6013 27.0858 61.8638 31.0343 23.8796 TIMING: 45959000 CPU: 42516.4, 0.00839323/step Wall: 42516.4, 0.00839323/step, 9.4214 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45959000 1832.8822 10317.4242 6786.6249 84.3106 -67704.0864 -723.8586 0.0000 0.0000 22004.4758 -27402.2273 310.9564 -49406.7031 -27230.8777 310.9571 248.9121 247.0463 309727.8103 23.4384 22.6537 PRESSURE: 45959500 -98.1124 -208.913 321.846 -208.913 -397.622 -357.592 321.846 -357.592 -1.6971 GPRESSURE: 45959500 -52.9239 -114.548 222.861 38.1184 -341.651 -376.538 620.911 -420.121 -95.6745 PRESSAVG: 45959500 -30.5843 -53.6946 33.0729 -53.6946 23.8408 23.8736 33.0729 23.8736 -24.5462 GPRESSAVG: 45959500 -30.5573 -53.5747 34.622 -54.5444 23.2167 24.1611 34.9839 24.0943 -24.4411 TIMING: 45959500 CPU: 42520.6, 0.00835603/step Wall: 42520.6, 0.00835603/step, 9.37848 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45959500 1834.5986 10306.0103 6757.8390 84.1793 -67866.2638 -710.3085 0.0000 0.0000 21956.1200 -27637.8253 310.2730 -49593.9452 -27469.8790 309.9272 -165.8104 -163.4165 309188.7774 -10.4299 -10.5939 WRITING COORDINATES TO DCD FILE AT STEP 45960000 WRITING COORDINATES TO RESTART FILE AT STEP 45960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45960000 373.045 97.1035 249.22 97.1035 280.874 115.529 249.22 115.529 110.689 GPRESSURE: 45960000 497.526 41.3445 221.842 265.433 237.564 91.5935 192.042 -12.868 90.4181 PRESSAVG: 45960000 -71.5465 -29.3448 72.0658 -29.3448 -13.7354 74.5584 72.0658 74.5584 -3.34425 GPRESSAVG: 45960000 -71.6297 -29.4679 72.5792 -28.1203 -13.0321 74.2929 70.8264 75.6854 -2.01355 TIMING: 45960000 CPU: 42524.8, 0.00843782/step Wall: 42524.8, 0.00843782/step, 9.46911 hours remaining, 3851.671875 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: 45960000 1857.4451 10409.5221 6779.4919 84.5620 -67762.2995 -804.7843 0.0000 0.0000 21817.1730 -27618.8898 308.3095 -49436.0628 -27453.5683 308.5680 254.8693 275.1695 309919.2106 -29.5421 -28.8918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45960000 LDB: ============= START OF LOAD BALANCING ============== 42529.6 LDB: ============== END OF LOAD BALANCING =============== 42529.6 LDB: =============== DONE WITH MIGRATION ================ 42529.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42529.9 LDB: Largest compute 2936 load 0.038048 is 12.7% of average load 0.298799 LDB: Average compute 0.010252 is 3.4% of average load 0.298799 LDB: TIME 42529.9 LOAD: AVG 0.298799 MAX 0.315723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42529.9 LOAD: AVG 0.298799 MAX 0.315723 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42529.9 LOAD: AVG 0.298799 MAX 0.315072 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42529.9 LDB: =============== DONE WITH MIGRATION ================ 42529.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45960500 -100.017 100.006 81.0512 100.006 238.678 158.629 81.0512 158.629 -697.85 GPRESSURE: 45960500 -187.072 197.535 9.64719 -8.65672 165.868 195.097 -81.3971 -39.7642 -545.507 PRESSAVG: 45960500 -17.1291 37.8158 -46.2996 37.8158 59.8281 -0.668564 -46.2996 -0.668564 -11.872 GPRESSAVG: 45960500 -17.5024 36.508 -46.3364 38.4992 58.1537 -2.52703 -45.5801 0.268168 -11.9979 TIMING: 45960500 CPU: 42529.1, 0.00846961/step Wall: 42529.1, 0.00846961/step, 9.50361 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45960500 1882.7186 10177.2216 6812.7116 81.6854 -67449.4484 -920.4661 0.0000 0.0000 22084.3634 -27331.2139 312.0853 -49415.5773 -27151.2848 309.4431 -186.3962 -188.9038 310214.8573 10.2757 9.5511 PRESSURE: 45961000 149.574 179.237 137.282 179.237 -268.944 -159.952 137.282 -159.952 389.383 GPRESSURE: 45961000 115.135 376.304 67.5048 316.834 -136.818 -154.496 60.4815 -178.37 278.775 PRESSAVG: 45961000 -38.1534 -28.3025 -69.8198 -28.3025 33.7669 -24.0551 -69.8198 -24.0551 11.4496 GPRESSAVG: 45961000 -38.7559 -28.8259 -70.0807 -29.6512 34.6299 -22.8869 -70.7352 -23.8825 8.73872 TIMING: 45961000 CPU: 42533.3, 0.00840994/step Wall: 42533.3, 0.00840994/step, 9.43548 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45961000 1863.4935 10379.7829 6815.8918 89.3376 -67667.6151 -702.2596 0.0000 0.0000 22030.9812 -27190.3877 311.3309 -49221.3689 -27023.3734 309.9502 90.0043 85.6974 309926.5878 2.3544 1.5376 PRESSURE: 45961500 365.973 -40.5814 212.31 -40.5814 742.987 -238.073 212.31 -238.073 1025.07 GPRESSURE: 45961500 384.909 -14.325 134.433 216.143 687.789 -112.579 167.557 -359.8 1074.57 PRESSAVG: 45961500 35.2669 6.96721 -32.2388 6.96721 -8.24279 -5.25755 -32.2388 -5.25755 -9.3644 GPRESSAVG: 45961500 36.247 7.52565 -33.6674 7.82224 -6.0212 -3.80497 -35.1758 -5.90081 -9.6125 TIMING: 45961500 CPU: 42537.5, 0.00837555/step Wall: 42537.5, 0.00837555/step, 9.39574 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45961500 1836.6988 10364.0376 6791.4889 73.5730 -67891.5426 -512.3551 0.0000 0.0000 21894.4230 -27443.6764 309.4011 -49338.0995 -27275.9340 309.8918 711.3430 715.7558 308671.3306 5.8866 6.8711 LDB: ============= START OF LOAD BALANCING ============== 42543 LDB: ============== END OF LOAD BALANCING =============== 42543 LDB: =============== DONE WITH MIGRATION ================ 42543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42543.4 LDB: Largest compute 1488 load 0.038535 is 13.0% of average load 0.297457 LDB: Average compute 0.010237 is 3.4% of average load 0.297457 LDB: TIME 42543.4 LOAD: AVG 0.297457 MAX 0.314515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42543.4 LOAD: AVG 0.297457 MAX 0.314515 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42543.4 LOAD: AVG 0.297457 MAX 0.313687 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42543.4 LDB: =============== DONE WITH MIGRATION ================ 42543.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45962000 -126.921 340.726 -364.383 340.726 -40.1223 -61.4713 -364.383 -61.4713 -603.679 GPRESSURE: 45962000 -100.333 328.98 -150.029 271.965 -79.805 1.73604 -248.79 -74.356 -553.791 PRESSAVG: 45962000 34.9165 16.654 -9.87173 16.654 -8.09798 10.0993 -9.87173 10.0993 -21.9685 GPRESSAVG: 45962000 36.8611 15.1955 -9.53317 16.3925 -7.32489 11.7304 -7.25321 7.63007 -23.5544 TIMING: 45962000 CPU: 42541.6, 0.00838284/step Wall: 42541.6, 0.00838284/step, 9.40275 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45962000 1877.6891 10250.1028 6749.8532 91.5006 -67575.1499 -808.4732 0.0000 0.0000 21876.7686 -27537.7089 309.1517 -49414.4775 -27354.3520 309.1521 -256.9075 -244.6429 310713.8910 1.6167 1.9939 PRESSURE: 45962500 213.131 284.029 324.186 284.029 -214.792 -250.58 324.186 -250.58 -371.762 GPRESSURE: 45962500 348.333 119.032 222.81 390.12 -355.21 -208.953 296.513 -140.208 -299.073 PRESSAVG: 45962500 4.75098 0.437864 37.3896 0.437864 -45.8887 -0.717248 37.3896 -0.717248 -12.4054 GPRESSAVG: 45962500 2.38798 -0.0600321 39.1905 0.898614 -46.5841 -1.65957 36.8417 1.57662 -10.3116 TIMING: 45962500 CPU: 42545.8, 0.00834073/step Wall: 42545.8, 0.00834073/step, 9.35436 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45962500 1928.0369 10411.8806 6772.4655 85.1029 -67893.8403 -538.8599 0.0000 0.0000 21897.5462 -27337.6681 309.4453 -49235.2143 -27180.4217 309.8657 -124.4746 -101.9832 310551.5148 -17.8477 -18.1692 PRESSURE: 45963000 -356.216 323.468 -365.939 323.468 142.532 274.404 -365.939 274.404 318.756 GPRESSURE: 45963000 -393.451 194.253 -429.79 218.682 189.186 336.025 -171.122 80.3394 386.221 PRESSAVG: 45963000 19.0571 23.5465 0.327906 23.5465 1.60794 18.65 0.327906 18.65 17.8142 GPRESSAVG: 45963000 18.4833 23.6975 -1.75979 22.1997 -0.183371 19.2537 -0.159364 17.1351 17.0823 TIMING: 45963000 CPU: 42550, 0.00837614/step Wall: 42550, 0.00837614/step, 9.39291 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45963000 1853.7577 10436.4453 6812.5943 85.1227 -68107.2063 -634.2423 0.0000 0.0000 22055.4357 -27498.0930 311.6765 -49553.5287 -27333.1547 310.6336 35.0239 60.6520 308844.4810 12.8264 11.7941 PRESSURE: 45963500 -133.814 221.271 -111.361 221.271 29.5509 -79.1226 -111.361 -79.1226 -588.928 GPRESSURE: 45963500 -57.5225 205.977 -18.5788 253.922 70.4829 -196.946 -103.021 3.95944 -660.07 PRESSAVG: 45963500 51.3914 0.161142 -78.2655 0.161142 -45.9378 8.83991 -78.2655 8.83991 5.36045 GPRESSAVG: 45963500 51.3298 0.142504 -76.6051 1.29486 -47.977 8.44699 -78.839 9.93673 6.25721 TIMING: 45963500 CPU: 42554.2, 0.00835/step Wall: 42554.2, 0.00835/step, 9.36244 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45963500 1825.3423 10373.9052 6808.9866 83.9030 -67968.3152 -553.0598 0.0000 0.0000 22039.5216 -27389.7164 311.4516 -49429.2380 -27218.8548 310.1279 -231.0638 -215.7032 309630.1334 3.6047 3.2033 LDB: ============= START OF LOAD BALANCING ============== 42556.4 LDB: ============== END OF LOAD BALANCING =============== 42556.4 LDB: =============== DONE WITH MIGRATION ================ 42556.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42556.7 LDB: Largest compute 952 load 0.039644 is 13.3% of average load 0.297200 LDB: Average compute 0.010248 is 3.4% of average load 0.297200 LDB: TIME 42556.7 LOAD: AVG 0.2972 MAX 0.320044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42556.7 LOAD: AVG 0.2972 MAX 0.320044 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42556.8 LOAD: AVG 0.2972 MAX 0.313183 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42556.8 LDB: =============== DONE WITH MIGRATION ================ 42556.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45964000 288.653 50.9181 134.573 50.9181 515.428 71.4938 134.573 71.4938 335.114 GPRESSURE: 45964000 106.475 39.7885 -68.8413 -163.692 452.572 131.622 223.085 269.173 591.677 PRESSAVG: 45964000 -18.81 42.6801 -8.53698 42.6801 50.863 9.17025 -8.53698 9.17025 18.1122 GPRESSAVG: 45964000 -19.5725 44.9415 -7.93566 41.8413 50.8909 8.40613 -9.43055 6.17889 17.6473 TIMING: 45964000 CPU: 42558.4, 0.00841712/step Wall: 42558.4, 0.00841712/step, 9.43652 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45964000 1819.8679 10370.5031 6762.4724 77.3751 -67765.4928 -659.3220 0.0000 0.0000 21932.1240 -27462.4723 309.9339 -49394.5963 -27289.4592 309.4216 379.7317 383.5748 309927.1256 16.7217 16.3219 PRESSURE: 45964500 -104.748 -46.2088 272.081 -46.2088 -280.031 110.463 272.081 110.463 687.401 GPRESSURE: 45964500 -113.278 105.055 168.04 -80.336 -115.301 160.402 288.846 -24.6343 580.978 PRESSAVG: 45964500 -79.7483 -11.6347 73.0383 -11.6347 40.5326 9.94454 73.0383 9.94454 -8.69925 GPRESSAVG: 45964500 -80.3114 -10.4108 73.3231 -10.188 41.5974 10.0006 70.5751 7.26053 -9.49988 TIMING: 45964500 CPU: 42562.6, 0.00835748/step Wall: 42562.6, 0.00835748/step, 9.36851 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45964500 1836.3364 10418.4796 6878.2557 82.2533 -67769.7392 -707.0224 0.0000 0.0000 21857.0264 -27404.4101 308.8727 -49261.4365 -27235.3769 309.5040 100.8740 117.4662 310993.4900 -15.9717 -16.0713 WRITING COORDINATES TO DCD FILE AT STEP 45965000 WRITING COORDINATES TO RESTART FILE AT STEP 45965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45965000 -231.134 -228.478 40.4068 -228.478 -178.721 -62.0384 40.4068 -62.0384 -7.97952 GPRESSURE: 45965000 -190.741 -223.51 -139.354 -284.897 -111.615 -177.124 84.514 -214.645 -56.3746 PRESSAVG: 45965000 -15.262 -45.0065 -46.5952 -45.0065 -22.5634 18.0026 -46.5952 18.0026 12.8954 GPRESSAVG: 45965000 -14.3742 -45.6714 -46.2318 -44.7824 -21.3819 19.134 -42.6735 20.9957 13.6434 TIMING: 45965000 CPU: 42566.8, 0.00849558/step Wall: 42566.8, 0.00849558/step, 9.52213 hours remaining, 3851.671875 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: 45965000 1865.9253 10403.5840 6846.6347 89.0773 -67909.3053 -615.9231 0.0000 0.0000 21947.6793 -27372.3278 310.1537 -49320.0071 -27204.8856 310.3854 -139.2783 -119.5767 311254.3668 -8.3100 -7.3709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45965000 LDB: ============= START OF LOAD BALANCING ============== 42569.9 LDB: ============== END OF LOAD BALANCING =============== 42569.9 LDB: =============== DONE WITH MIGRATION ================ 42569.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42570.2 LDB: Largest compute 3190 load 0.037124 is 12.5% of average load 0.297218 LDB: Average compute 0.010220 is 3.4% of average load 0.297218 LDB: TIME 42570.2 LOAD: AVG 0.297218 MAX 0.320062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42570.2 LOAD: AVG 0.297218 MAX 0.320062 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42570.2 LOAD: AVG 0.297218 MAX 0.313404 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42570.2 LDB: =============== DONE WITH MIGRATION ================ 42570.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45965500 86.5849 -138.188 76.9286 -138.188 -93.6695 -291.435 76.9286 -291.435 -430.714 GPRESSURE: 45965500 38.0586 -132.423 56.4241 -232.714 16.7435 -115.151 74.0514 -286.495 -374.963 PRESSAVG: 45965500 65.2796 -10.3614 22.4143 -10.3614 -23.4545 -58.2074 22.4143 -58.2074 22.0366 GPRESSAVG: 45965500 65.0862 -11.5641 23.2834 -9.15342 -23.4177 -57.3718 22.3173 -57.9784 21.6434 TIMING: 45965500 CPU: 42571, 0.0084275/step Wall: 42571, 0.0084275/step, 9.44465 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45965500 1951.8184 10320.9198 6828.6165 74.0493 -67639.9528 -668.1158 0.0000 0.0000 21784.8003 -27347.8643 307.8520 -49132.6646 -27181.3706 310.2575 -145.9330 -106.7203 310209.3464 21.2872 21.1040 PRESSURE: 45966000 159.689 6.76739 -11.2259 6.76739 -305.59 100.275 -11.2259 100.275 -368.284 GPRESSURE: 45966000 267.54 215.232 -68.581 -88.9417 -175.346 28.1064 -96.3893 63.6526 -452.105 PRESSAVG: 45966000 50.705 -19.5768 34.0777 -19.5768 -37.5508 -104.103 34.0777 -104.103 5.20026 GPRESSAVG: 45966000 50.684 -17.9777 35.9529 -22.6788 -38.8528 -104.882 35.1003 -103.436 4.86463 TIMING: 45966000 CPU: 42575.2, 0.00840235/step Wall: 42575.2, 0.00840235/step, 9.4153 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45966000 1904.6216 10397.2506 6791.2615 90.6529 -68092.9637 -528.8173 0.0000 0.0000 22257.2201 -27180.7743 314.5280 -49437.9944 -26997.2950 311.4881 -171.3950 -119.9704 309910.6633 6.1182 5.5653 PRESSURE: 45966500 39.6035 252.793 -179.302 252.793 98.601 117.619 -179.302 117.619 165.896 GPRESSURE: 45966500 107.953 561.396 -133.243 71.0378 48.8044 425.344 22.083 -29.3419 175.029 PRESSAVG: 45966500 36.1869 -27.0536 -13.7038 -27.0536 -47.2518 -25.0926 -13.7038 -25.0926 -28.5388 GPRESSAVG: 45966500 37.0836 -25.1208 -14.2201 -26.5313 -47.5287 -26.1165 -12.4478 -21.7804 -28.4062 TIMING: 45966500 CPU: 42579.4, 0.00843588/step Wall: 42579.4, 0.00843588/step, 9.4517 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45966500 1817.4332 10455.7461 6854.7239 84.9059 -67822.8098 -763.2314 0.0000 0.0000 21887.6182 -27485.6139 309.3050 -49373.2321 -27309.0824 311.6901 101.3667 110.5953 310733.7130 -13.2012 -12.9505 LDB: ============= START OF LOAD BALANCING ============== 42583.4 LDB: ============== END OF LOAD BALANCING =============== 42583.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42583.4 LDB: ============= START OF LOAD BALANCING ============== 42583.7 LDB: Largest compute 1114 load 0.039937 is 13.4% of average load 0.298219 LDB: Average compute 0.010256 is 3.4% of average load 0.298219 LDB: TIME 42583.7 LOAD: AVG 0.298219 MAX 0.317851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42583.7 LOAD: AVG 0.298219 MAX 0.317851 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42583.7 LOAD: AVG 0.298219 MAX 0.314134 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42583.7 LDB: =============== DONE WITH MIGRATION ================ 42583.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45967000 274.214 278.238 280.169 278.238 -65.31 -126.885 280.169 -126.885 45.0188 GPRESSURE: 45967000 219.88 217.861 174.242 194.604 11.4189 123.3 136.297 -54.3541 133.615 PRESSAVG: 45967000 84.0408 22.1835 -1.37378 22.1835 30.7986 17.9224 -1.37378 17.9224 12.8082 GPRESSAVG: 45967000 81.1287 22.1789 -2.52685 23.9929 32.4866 16.901 -3.07698 16.4112 14.1315 TIMING: 45967000 CPU: 42583.7, 0.00843553/step Wall: 42583.7, 0.00843553/step, 9.45013 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45967000 1857.8917 10382.1871 6807.8838 81.7735 -67725.1361 -801.4529 0.0000 0.0000 21944.2956 -27452.5574 310.1059 -49396.8529 -27282.8117 310.3945 84.6411 121.6380 309741.0200 42.5492 42.5823 PRESSURE: 45967500 -48.8274 85.6501 -456.405 85.6501 137.768 -47.7188 -456.405 -47.7188 -595.4 GPRESSURE: 45967500 -50.3233 -206.754 -611.011 207.709 104.465 -176.169 -345.336 -72.5769 -590.127 PRESSAVG: 45967500 26.3124 32.7407 58.9808 32.7407 17.0753 -39.1651 58.9808 -39.1651 -3.43627 GPRESSAVG: 45967500 29.2725 31.0003 59.7791 33.2907 16.917 -39.5199 58.2793 -37.7485 -5.48114 TIMING: 45967500 CPU: 42587.8, 0.00837072/step Wall: 42587.8, 0.00837072/step, 9.37637 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45967500 1869.0155 10438.1341 6824.8360 86.1904 -67520.2370 -970.7748 0.0000 0.0000 22122.9789 -27149.8568 312.6310 -49272.8358 -26968.5946 310.9850 -168.8197 -178.6618 310111.5171 13.3171 13.5694 PRESSURE: 45968000 -16.1588 141.212 -333.471 141.212 135.287 -121.11 -333.471 -121.11 -224.758 GPRESSURE: 45968000 -21.8702 17.7876 -237.077 15.145 63.0629 -134.67 -327.036 -38.001 -171.334 PRESSAVG: 45968000 -1.41886 32.2292 -16.1378 32.2292 12.3121 46.7043 -16.1378 46.7043 -2.60067 GPRESSAVG: 45968000 -3.22566 30.7784 -16.3576 32.752 13.0934 45.3412 -15.1557 44.4015 -3.85553 TIMING: 45968000 CPU: 42592.1, 0.0084498/step Wall: 42592.1, 0.0084498/step, 9.46378 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45968000 1830.4467 10353.3493 6831.9517 88.4694 -67985.5508 -497.9871 0.0000 0.0000 21936.0585 -27443.2624 309.9895 -49379.3208 -27270.0485 310.8579 -35.2097 -43.3805 312139.7955 2.7642 2.0041 LDB: ============= START OF LOAD BALANCING ============== 42596.8 LDB: ============== END OF LOAD BALANCING =============== 42596.8 LDB: =============== DONE WITH MIGRATION ================ 42596.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42597.2 LDB: Largest compute 140 load 0.037537 is 12.6% of average load 0.296976 LDB: Average compute 0.010206 is 3.4% of average load 0.296976 LDB: TIME 42597.2 LOAD: AVG 0.296976 MAX 0.316461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42597.2 LOAD: AVG 0.296976 MAX 0.316461 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42597.2 LOAD: AVG 0.296976 MAX 0.312105 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42597.2 LDB: =============== DONE WITH MIGRATION ================ 42597.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45968500 61.597 -489.7 -164.523 -489.7 -29.6138 29.93 -164.523 29.93 -8.68164 GPRESSURE: 45968500 49.0926 -415.529 -141.706 -525.559 -56.6112 15.0327 -197.244 -28.1343 76.2327 PRESSAVG: 45968500 17.6847 -25.0921 28.5115 -25.0921 -41.9424 35.2653 28.5115 35.2653 -12.6079 GPRESSAVG: 45968500 16.9802 -22.8062 29.0538 -26.6733 -43.7387 35.0705 27.4035 35.3033 -15.0604 TIMING: 45968500 CPU: 42596.3, 0.00840974/step Wall: 42596.3, 0.00840974/step, 9.41774 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45968500 1860.1477 10433.3265 6803.9028 70.0910 -67800.3146 -582.4894 0.0000 0.0000 21723.6184 -27491.7178 306.9874 -49215.3361 -27332.2709 309.2664 7.7672 22.9047 310762.7050 -12.2885 -13.9396 PRESSURE: 45969000 244.107 -113.391 -69.5341 -113.391 43.8322 -121.984 -69.5341 -121.984 508.407 GPRESSURE: 45969000 231.195 -110.631 -302.976 -130.63 -31.3431 -180.991 -94.6745 117.492 615.309 PRESSAVG: 45969000 94.31 -85.8412 -5.33728 -85.8412 -67.5482 11.5401 -5.33728 11.5401 39.2289 GPRESSAVG: 45969000 94.1575 -85.5257 -5.90876 -86.4889 -66.3919 12.1669 -6.39092 8.62827 39.3397 TIMING: 45969000 CPU: 42600.5, 0.00836216/step Wall: 42600.5, 0.00836215/step, 9.36329 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45969000 1878.0449 10360.5001 6868.4079 84.4793 -67735.6270 -672.2914 0.0000 0.0000 21841.6727 -27374.8135 308.6557 -49216.4862 -27204.6403 310.1165 265.4489 271.7202 309979.5640 21.9969 22.3684 PRESSURE: 45969500 -82.536 25.5518 -42.3867 25.5518 150.65 464.876 -42.3867 464.876 115.585 GPRESSURE: 45969500 21.621 16.3825 -43.7871 -133.972 177.895 404.398 28.1415 359.214 40.312 PRESSAVG: 45969500 91.6717 -145.071 -46.0058 -145.071 -44.1564 44.2894 -46.0058 44.2894 21.7442 GPRESSAVG: 45969500 88.9976 -144.4 -46.3219 -145.624 -45.5708 44.3171 -44.8293 44.3234 22.0679 TIMING: 45969500 CPU: 42604.7, 0.00839178/step Wall: 42604.7, 0.00839178/step, 9.3953 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45969500 1867.6019 10269.8783 6848.9414 88.9510 -67854.0858 -701.2062 0.0000 0.0000 21978.1413 -27501.7781 310.5842 -49479.9194 -27328.4333 309.1547 61.2329 79.9428 309531.8893 23.0865 21.8316 LDB: ============= START OF LOAD BALANCING ============== 42610.2 LDB: ============== END OF LOAD BALANCING =============== 42610.2 LDB: =============== DONE WITH MIGRATION ================ 42610.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42610.6 LDB: Largest compute 1532 load 0.036074 is 12.1% of average load 0.297176 LDB: Average compute 0.010226 is 3.4% of average load 0.297176 LDB: TIME 42610.6 LOAD: AVG 0.297176 MAX 0.322855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42610.6 LOAD: AVG 0.297176 MAX 0.322855 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42610.6 LOAD: AVG 0.297176 MAX 0.312417 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42610.6 LDB: =============== DONE WITH MIGRATION ================ 42610.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45970000 WRITING COORDINATES TO RESTART FILE AT STEP 45970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45970000 86.6841 219.466 -149.26 219.466 -62.0436 -21.8397 -149.26 -21.8397 93.0173 GPRESSURE: 45970000 27.8778 221.597 -344.054 59.1577 -29.2925 287.16 -63.1242 -124.989 152.614 PRESSAVG: 45970000 56.0175 -33.6163 -27.2935 -33.6163 -32.6344 77.92 -27.2935 77.92 23.3145 GPRESSAVG: 45970000 55.9633 -31.5682 -28.6653 -31.1404 -33.7329 76.2968 -25.697 77.7026 24.2158 TIMING: 45970000 CPU: 42608.9, 0.00842902/step Wall: 42608.9, 0.00842902/step, 9.43582 hours remaining, 3851.671875 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: 45970000 1839.8494 10220.6309 6836.4728 82.5962 -68077.6602 -600.7876 0.0000 0.0000 21827.7025 -27871.1960 308.4583 -49698.8985 -27702.4893 308.9899 39.2193 50.3997 310259.0059 15.5659 15.4821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45970000 PRESSURE: 45970500 37.8166 -157.471 -322.652 -157.471 383.488 -71.4991 -322.652 -71.4991 139.517 GPRESSURE: 45970500 -4.83962 -239.349 -441.933 -276.837 325.664 -23.4961 -165.113 -15.7029 236.429 PRESSAVG: 45970500 16.3551 15.9185 -55.9087 15.9185 -20.5876 7.50703 -55.9087 7.50703 23.7864 GPRESSAVG: 45970500 17.047 15.9513 -55.1809 17.8498 -21.2603 7.98118 -57.86 7.64944 23.1818 TIMING: 45970500 CPU: 42613.1, 0.00838762/step Wall: 42613.1, 0.00838763/step, 9.38832 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45970500 1851.8452 10214.2401 6888.6974 81.4369 -67838.9593 -796.8662 0.0000 0.0000 21800.5400 -27799.0659 308.0744 -49599.6059 -27632.2455 307.5804 186.9404 185.7511 310774.3563 6.5179 6.3229 PRESSURE: 45971000 -144.819 -107.766 160.138 -107.766 -231.856 70.1034 160.138 70.1034 190.6 GPRESSURE: 45971000 -115.501 -109.08 58.3699 -20.2642 -142.542 132.087 4.34379 -33.82 173.508 PRESSAVG: 45971000 106.915 -20.6087 -48.437 -20.6087 -22.7342 61.14 -48.437 61.14 -10.9191 GPRESSAVG: 45971000 105.745 -20.276 -47.4777 -22.944 -20.6993 59.6743 -48.1187 58.9157 -10.1291 TIMING: 45971000 CPU: 42617.3, 0.0083947/step Wall: 42617.3, 0.0083947/step, 9.39507 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45971000 1860.7542 10337.4733 6820.3787 75.5518 -67996.7943 -617.2386 0.0000 0.0000 22124.6755 -27395.1995 312.6550 -49519.8750 -27216.4857 308.2706 -62.0250 -28.1786 310242.3637 24.4207 24.9722 PRESSURE: 45971500 308.195 13.6735 -102.25 13.6735 -118.429 22.5768 -102.25 22.5768 -429.707 GPRESSURE: 45971500 293.145 -71.802 -253.331 -33.2036 -106.727 65.5212 -70.3818 -100.147 -354.589 PRESSAVG: 45971500 28.3365 22.756 -20.4774 22.756 -114.323 49.2752 -20.4774 49.2752 5.0379 GPRESSAVG: 45971500 30.2839 24.4746 -22.5022 23.9901 -114.744 48.2482 -19.6089 48.9916 3.58346 TIMING: 45971500 CPU: 42621.5, 0.00841359/step Wall: 42621.5, 0.00841359/step, 9.41504 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45971500 1884.7203 10438.0349 6843.5924 78.0005 -67735.7736 -585.8829 0.0000 0.0000 22101.1261 -26976.1822 312.3222 -49077.3084 -26810.4981 310.6689 -79.9805 -56.0573 311468.2381 -26.9828 -26.9590 LDB: ============= START OF LOAD BALANCING ============== 42623.7 LDB: ============== END OF LOAD BALANCING =============== 42623.7 LDB: =============== DONE WITH MIGRATION ================ 42623.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42624 LDB: Largest compute 2951 load 0.038647 is 13.0% of average load 0.296970 LDB: Average compute 0.010199 is 3.4% of average load 0.296970 LDB: TIME 42624 LOAD: AVG 0.29697 MAX 0.318709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42624 LOAD: AVG 0.29697 MAX 0.318709 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42624 LOAD: AVG 0.29697 MAX 0.313227 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42624 LDB: =============== DONE WITH MIGRATION ================ 42624 Info: useSync: 1 useProxySync: 0 PRESSURE: 45972000 -280.128 595.403 -160.735 595.403 -55.0818 70.6058 -160.735 70.6058 -265.553 GPRESSURE: 45972000 -518.296 262.755 -148.381 511.787 103.612 82.2474 -160.993 65.9704 -115.549 PRESSAVG: 45972000 16.574 16.6806 -57.2795 16.6806 -0.276291 28.1719 -57.2795 28.1719 -7.94513 GPRESSAVG: 45972000 15.1067 17.6937 -57.6418 18.2545 -1.07476 28.772 -55.608 29.0112 -6.8397 TIMING: 45972000 CPU: 42625.7, 0.00847044/step Wall: 42625.7, 0.00847045/step, 9.47749 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45972000 1828.4594 10434.2725 6843.9622 83.0120 -67623.6348 -724.6034 0.0000 0.0000 22019.6943 -27138.8378 311.1714 -49158.5321 -26967.8118 312.6692 -200.2540 -176.7446 311182.3957 2.7842 2.3974 PRESSURE: 45972500 -175.177 -433.121 340.984 -433.121 -154.657 293.216 340.984 293.216 137.476 GPRESSURE: 45972500 -70.5978 -466.53 389.59 -516.202 -67.8688 220.648 290.814 223.475 33.6485 PRESSAVG: 45972500 0.752629 18.5068 -39.6166 18.5068 -44.3553 45.154 -39.6166 45.154 -15.014 GPRESSAVG: 45972500 0.26306 16.6033 -39.856 21.3794 -45.8596 41.7026 -39.0509 44.8243 -14.5524 TIMING: 45972500 CPU: 42629.9, 0.00841894/step Wall: 42629.9, 0.00841894/step, 9.41869 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45972500 1888.1952 10296.3888 6816.9276 95.7617 -67842.8637 -546.4908 0.0000 0.0000 21913.7595 -27378.3219 309.6744 -49292.0814 -27199.0103 309.8639 -64.1194 -34.9394 311864.3183 -19.5389 -20.0497 PRESSURE: 45973000 -318.191 230.915 -74.3239 230.915 58.0498 -372.087 -74.3239 -372.087 -97.6403 GPRESSURE: 45973000 -42.8526 4.68158 -172.189 37.0347 82.8959 -294.447 -23.007 -255.687 -253.645 PRESSAVG: 45973000 16.548 -74.2282 26.3304 -74.2282 -75.9409 47.0073 26.3304 47.0073 17.4564 GPRESSAVG: 45973000 18.1839 -72.2709 26.6525 -76.6151 -76.1784 48.9195 27.3075 49.0188 18.0456 TIMING: 45973000 CPU: 42634.1, 0.00836815/step Wall: 42634.1, 0.00836815/step, 9.36071 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45973000 1852.0458 10307.0411 6765.0859 76.1870 -67534.9100 -760.0936 0.0000 0.0000 21838.4407 -27456.2031 308.6100 -49294.6438 -27277.5782 309.2920 -119.2605 -71.2006 311007.5557 -13.9788 -13.3163 LDB: ============= START OF LOAD BALANCING ============== 42637.2 LDB: ============== END OF LOAD BALANCING =============== 42637.2 LDB: =============== DONE WITH MIGRATION ================ 42637.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42637.5 LDB: Largest compute 1114 load 0.037954 is 12.8% of average load 0.297135 LDB: Average compute 0.010242 is 3.4% of average load 0.297135 LDB: TIME 42637.5 LOAD: AVG 0.297135 MAX 0.321398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42637.5 LOAD: AVG 0.297135 MAX 0.321398 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42637.5 LOAD: AVG 0.297135 MAX 0.313167 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42637.5 LDB: =============== DONE WITH MIGRATION ================ 42637.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45973500 -296.075 67.5618 -93.6074 67.5618 -513.14 -2.45408 -93.6074 -2.45408 64.683 GPRESSURE: 45973500 -285.463 209.8 -271.883 -84.5636 -476.16 -75.9969 -154.802 -138.49 46.6279 PRESSAVG: 45973500 32.2369 -67.2328 23.7793 -67.2328 20.7891 30.8571 23.7793 30.8571 4.23996 GPRESSAVG: 45973500 33.2824 -70.0983 25.2581 -67.1336 18.9056 30.996 24.1555 29.9793 4.31179 TIMING: 45973500 CPU: 42638.3, 0.00839033/step Wall: 42638.3, 0.00839033/step, 9.38435 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45973500 1900.0654 10484.2243 6812.7340 91.2688 -67720.0689 -687.1181 0.0000 0.0000 21781.4737 -27337.4207 307.8050 -49118.8945 -27170.5318 309.7178 -248.1773 -238.3317 311384.8232 19.0887 18.8333 PRESSURE: 45974000 -5.26036 -568.459 -153.255 -568.459 127.892 -128.497 -153.255 -128.497 524.636 GPRESSURE: 45974000 135.574 -627.596 21.1772 -557.785 168.861 -147.477 -153.683 -122.803 459.754 PRESSAVG: 45974000 -4.65516 -6.1931 48.8114 -6.1931 -39.0913 28.0361 48.8114 28.0361 45.6829 GPRESSAVG: 45974000 -5.51946 -5.69022 49.6236 -6.30312 -38.1193 29.6728 47.874 26.893 45.9642 TIMING: 45974000 CPU: 42642.5, 0.00840452/step Wall: 42642.5, 0.00840452/step, 9.39905 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45974000 1870.2921 10359.2054 6796.5443 84.9957 -68185.9299 -488.6194 0.0000 0.0000 21919.6599 -27643.8518 309.7578 -49563.5117 -27469.5036 310.4125 215.7556 254.7294 309560.9960 0.6455 0.7751 PRESSURE: 45974500 133.899 -182.619 -73.8528 -182.619 220.704 -520.809 -73.8528 -520.809 -71.0376 GPRESSURE: 45974500 333.859 -184.442 70.4563 -316.57 166.852 -388.409 4.59285 -462.015 -103.083 PRESSAVG: 45974500 28.7996 -26.9973 32.7688 -26.9973 -45.5326 -1.59122 32.7688 -1.59122 31.8122 GPRESSAVG: 45974500 30.1471 -28.0336 33.2339 -26.81 -44.7985 -1.69428 34.5288 -1.3205 32.2766 TIMING: 45974500 CPU: 42646.7, 0.00842569/step Wall: 42646.7, 0.00842569/step, 9.42156 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45974500 1869.8983 10361.9179 6833.4697 89.5462 -67837.7405 -718.1304 0.0000 0.0000 21963.4153 -27437.6235 310.3761 -49401.0389 -27262.9067 309.7773 94.5218 132.5428 309560.9974 5.0264 5.8751 LDB: ============= START OF LOAD BALANCING ============== 42650.6 LDB: ============== END OF LOAD BALANCING =============== 42650.6 LDB: =============== DONE WITH MIGRATION ================ 42650.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42650.9 LDB: Largest compute 2936 load 0.039552 is 13.3% of average load 0.297598 LDB: Average compute 0.010234 is 3.4% of average load 0.297598 LDB: TIME 42650.9 LOAD: AVG 0.297598 MAX 0.3253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42650.9 LOAD: AVG 0.297598 MAX 0.3253 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42650.9 LOAD: AVG 0.297598 MAX 0.313335 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42650.9 LDB: =============== DONE WITH MIGRATION ================ 42651 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45975000 WRITING COORDINATES TO RESTART FILE AT STEP 45975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45975000 -309.274 -209.204 287.122 -209.204 -366.439 -280.228 287.122 -280.228 -57.1461 GPRESSURE: 45975000 -279.354 -190.605 309.016 -358.817 -391.482 -164.68 300.695 -276.863 -14.7474 PRESSAVG: 45975000 128.054 -22.3083 -43.0517 -22.3083 -118.77 6.3065 -43.0517 6.3065 -22.6486 GPRESSAVG: 45975000 126.495 -21.1483 -46.6083 -22.4952 -118.626 5.7775 -40.826 6.87553 -21.7071 TIMING: 45975000 CPU: 42650.9, 0.00839279/step Wall: 42650.9, 0.00839279/step, 9.3836 hours remaining, 3851.671875 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: 45975000 1921.8243 10390.2439 6870.3595 82.2454 -67617.8882 -758.8230 0.0000 0.0000 21773.2183 -27338.8199 307.6883 -49112.0382 -27170.1675 310.1489 -244.2866 -228.5278 310749.3395 -4.4548 -4.6128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45975000 PRESSURE: 45975500 -456.76 -33.4895 -111.586 -33.4895 -331.577 369.352 -111.586 369.352 -28.4892 GPRESSURE: 45975500 -276.156 -26.5362 55.9768 -7.52514 -343.386 162.072 69.4178 417.257 -143.074 PRESSAVG: 45975500 57.4989 -5.85281 9.20001 -5.85281 -30.5915 27.2057 9.20001 27.2057 -3.06745 GPRESSAVG: 45975500 56.6958 -7.47071 10.2554 -4.99173 -31.5621 27.7607 7.31625 26.2525 -2.42609 TIMING: 45975500 CPU: 42655.1, 0.00833716/step Wall: 42655.1, 0.00833716/step, 9.32025 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45975500 1830.3442 10319.3563 6882.9219 78.2611 -67723.0455 -865.1904 0.0000 0.0000 22097.7836 -27379.5687 312.2749 -49477.3524 -27203.7752 310.3312 -272.2756 -254.2054 310263.6705 7.9467 7.5692 PRESSURE: 45976000 -259.159 73.5441 -417.597 73.5441 -434.105 152.301 -417.597 152.301 169.404 GPRESSURE: 45976000 -134.641 48.5388 -390.504 -13.8997 -415.489 224.638 -554.678 71.5262 99.6083 PRESSAVG: 45976000 39.5831 22.3085 -2.76145 22.3085 -30.6863 20.3173 -2.76145 20.3173 -11.6868 GPRESSAVG: 45976000 38.2266 22.7955 -2.02365 22.4402 -32.8909 20.089 -4.31987 21.0093 -12.6876 TIMING: 45976000 CPU: 42659.3, 0.00839445/step Wall: 42659.3, 0.00839445/step, 9.38313 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45976000 1840.6744 10376.6913 6788.1710 74.4443 -67437.2221 -1001.4857 0.0000 0.0000 22016.6990 -27342.0277 311.1291 -49358.7267 -27164.9876 310.7299 -174.6198 -150.1739 309892.8537 -0.9300 -2.4506 LDB: ============= START OF LOAD BALANCING ============== 42664 LDB: ============== END OF LOAD BALANCING =============== 42664 LDB: =============== DONE WITH MIGRATION ================ 42664 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42664.3 LDB: Largest compute 2936 load 0.039551 is 13.3% of average load 0.297271 LDB: Average compute 0.010240 is 3.4% of average load 0.297271 LDB: TIME 42664.3 LOAD: AVG 0.297271 MAX 0.320899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42664.3 LOAD: AVG 0.297271 MAX 0.320899 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42664.3 LOAD: AVG 0.297271 MAX 0.312984 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42664.3 LDB: =============== DONE WITH MIGRATION ================ 42664.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45976500 330.767 -1.33472 479.57 -1.33472 -55.5668 243.868 479.57 243.868 1117.15 GPRESSURE: 45976500 515.25 -126.766 413.183 -64.4103 -184.792 95.2943 434.246 426.121 1144.88 PRESSAVG: 45976500 8.93068 -5.34589 -8.06846 -5.34589 -15.7212 -26.9039 -8.06846 -26.9039 22.1876 GPRESSAVG: 45976500 9.17033 -7.05679 -7.56285 -4.44671 -16.978 -26.0737 -8.3543 -27.22 22.9424 TIMING: 45976500 CPU: 42663.5, 0.00836911/step Wall: 42663.5, 0.00836911/step, 9.35365 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45976500 1868.2598 10345.4207 6857.3328 72.3519 -67766.5295 -763.1665 0.0000 0.0000 21957.0369 -27429.2940 310.2860 -49386.3309 -27260.5266 310.5253 464.1160 491.7789 309196.3855 5.1323 5.0449 PRESSURE: 45977000 -98.4407 279.891 193.195 279.891 613.653 -24.6008 193.195 -24.6008 186.575 GPRESSURE: 45977000 -145.082 215.059 172.125 203.517 736.057 -71.6416 193.641 -180.811 176.546 PRESSAVG: 45977000 51.9825 -6.25783 -97.4992 -6.25783 1.30795 78.3978 -97.4992 78.3978 3.39677 GPRESSAVG: 45977000 52.6298 -3.66821 -96.0306 -8.11873 1.56204 78.5771 -98.4157 78.3745 2.94165 TIMING: 45977000 CPU: 42667.6, 0.00839606/step Wall: 42667.6, 0.00839606/step, 9.3826 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45977000 1835.4462 10373.9741 6822.0609 83.3859 -68024.8494 -606.3344 0.0000 0.0000 22099.4160 -27416.9007 312.2980 -49516.3168 -27246.9295 310.0742 233.9291 255.8403 309837.9122 18.8957 19.0445 PRESSURE: 45977500 -8.32986 16.559 -71.786 16.559 -209.714 37.1391 -71.786 37.1391 298.717 GPRESSURE: 45977500 307.443 61.6178 -77.6921 102.167 -240.392 11.4746 16.6971 -143.336 47.8303 PRESSAVG: 45977500 76.0357 4.5143 47.5067 4.5143 -42.2318 -32.5397 47.5067 -32.5397 -21.5942 GPRESSAVG: 45977500 76.5388 3.24512 46.588 6.18506 -40.3751 -31.5858 49.9991 -31.8809 -20.4495 TIMING: 45977500 CPU: 42671.8, 0.00835636/step Wall: 42671.8, 0.00835636/step, 9.33707 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45977500 1868.2218 10421.2457 6857.1084 80.8620 -68124.6708 -486.8809 0.0000 0.0000 21960.4591 -27423.6546 310.3343 -49384.1137 -27254.1523 309.7607 26.8912 38.2938 309921.5052 4.0699 5.2381 LDB: ============= START OF LOAD BALANCING ============== 42677.4 LDB: ============== END OF LOAD BALANCING =============== 42677.4 LDB: =============== DONE WITH MIGRATION ================ 42677.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42677.7 LDB: Largest compute 3190 load 0.040338 is 13.6% of average load 0.296543 LDB: Average compute 0.010216 is 3.4% of average load 0.296543 LDB: TIME 42677.7 LOAD: AVG 0.296543 MAX 0.317758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42677.7 LOAD: AVG 0.296543 MAX 0.317758 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42677.7 LOAD: AVG 0.296543 MAX 0.311996 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42677.7 LDB: =============== DONE WITH MIGRATION ================ 42677.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45978000 135.91 361.25 11.4724 361.25 509.976 -594.055 11.4724 -594.055 297.258 GPRESSURE: 45978000 171.838 352.763 179.522 170.745 490.75 -489.952 -136.495 -433.23 283.329 PRESSAVG: 45978000 71.8955 22.9807 11.8353 22.9807 -79.9874 14.3976 11.8353 14.3976 -10.3644 GPRESSAVG: 45978000 68.5954 22.715 11.4204 23.4816 -79.3527 14.3272 11.6084 13.7671 -10.4235 TIMING: 45978000 CPU: 42676, 0.0083677/step Wall: 42676, 0.0083677/step, 9.34858 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45978000 1854.5023 10377.9262 6789.8398 82.3855 -67638.5335 -550.1524 0.0000 0.0000 21907.0307 -27177.0015 309.5793 -49084.0321 -27008.0150 310.4325 314.3812 315.3056 311004.8227 -6.1521 -7.0603 PRESSURE: 45978500 -531.169 46.6649 -401.585 46.6649 -295.532 -136.968 -401.585 -136.968 -235.221 GPRESSURE: 45978500 -461.229 190.576 -312.052 -59.737 -284.205 -125.628 -274.544 -161.509 -282.199 PRESSAVG: 45978500 9.49972 -24.1813 -7.31336 -24.1813 -44.1852 -4.52365 -7.31336 -4.52365 -21.035 GPRESSAVG: 45978500 11.1199 -23.9717 -8.62136 -23.0444 -44.9964 -5.35722 -5.14397 -4.39782 -21.1127 TIMING: 45978500 CPU: 42680.2, 0.0083772/step Wall: 42680.2, 0.0083772/step, 9.35803 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45978500 1860.3629 10280.6527 6850.9640 70.7499 -67552.6928 -740.1458 0.0000 0.0000 22022.8950 -27207.2140 311.2167 -49230.1090 -27032.9109 310.8784 -353.9742 -342.5444 311085.0522 -18.5735 -18.3297 PRESSURE: 45979000 -178.711 47.2131 -35.0242 47.2131 216.273 347.65 -35.0242 347.65 -629.688 GPRESSURE: 45979000 -258.655 20.7509 117.98 131.366 381.765 318.913 48.9408 284.578 -544.857 PRESSAVG: 45979000 -19.9338 -15.958 10.5241 -15.958 14.6136 -55.2711 10.5241 -55.2711 -13.4742 GPRESSAVG: 45979000 -21.8041 -15.8206 9.73918 -15.3802 14.9532 -53.8175 9.86917 -53.9941 -11.9437 TIMING: 45979000 CPU: 42684.4, 0.00840215/step Wall: 42684.4, 0.00840215/step, 9.38474 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45979000 1885.8796 10265.8967 6797.0085 85.2672 -67641.2206 -796.7838 0.0000 0.0000 21977.8749 -27426.0775 310.5804 -49403.9525 -27253.1471 310.0083 -197.3755 -140.5824 309550.3587 -6.2648 -6.2649 PRESSURE: 45979500 -95.239 -254.285 -486.703 -254.285 -296.092 -137.538 -486.703 -137.538 16.3808 GPRESSURE: 45979500 -104.095 -294.139 -422.41 -288.01 -405.564 22.7098 -329.154 -208.05 93.9422 PRESSAVG: 45979500 9.17155 -60.1497 -49.3236 -60.1497 2.32641 30.2097 -49.3236 30.2097 11.3336 GPRESSAVG: 45979500 9.70874 -59.6124 -48.6081 -61.2525 3.85803 29.1019 -49.3662 31.1809 10.2785 TIMING: 45979500 CPU: 42688.6, 0.0084143/step Wall: 42688.6, 0.0084143/step, 9.39714 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45979500 1852.1675 10271.1818 6875.3877 82.6215 -67822.2378 -815.3409 0.0000 0.0000 21952.1656 -27604.0545 310.2171 -49556.2202 -27432.1962 309.2859 -124.9834 -138.5720 309914.9776 7.6105 7.9484 LDB: ============= START OF LOAD BALANCING ============== 42690.8 LDB: ============== END OF LOAD BALANCING =============== 42690.8 LDB: =============== DONE WITH MIGRATION ================ 42690.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42691.2 LDB: Largest compute 2951 load 0.038843 is 13.0% of average load 0.297971 LDB: Average compute 0.010224 is 3.4% of average load 0.297971 LDB: TIME 42691.2 LOAD: AVG 0.297971 MAX 0.320602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42691.2 LOAD: AVG 0.297971 MAX 0.320602 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42691.2 LOAD: AVG 0.297971 MAX 0.313891 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42691.2 LDB: =============== DONE WITH MIGRATION ================ 42691.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45980000 WRITING COORDINATES TO RESTART FILE AT STEP 45980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45980000 620.39 326.249 104.219 326.249 640.086 135.649 104.219 135.649 308.108 GPRESSURE: 45980000 696.663 140.763 31.895 459.457 551.652 -121.085 130.132 209.436 351.877 PRESSAVG: 45980000 38.6219 -73.2582 -20.5381 -73.2582 -33.4222 70.2807 -20.5381 70.2807 -3.8908 GPRESSAVG: 45980000 40.3681 -74.659 -22.3724 -74.0305 -33.6545 70.0727 -20.6294 71.5658 -3.50254 TIMING: 45980000 CPU: 42692.8, 0.00847574/step Wall: 42692.8, 0.00847574/step, 9.46457 hours remaining, 3851.671875 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: 45980000 1871.5177 10458.1807 6839.3695 86.7352 -68142.8293 -581.4682 0.0000 0.0000 21742.7672 -27725.7273 307.2580 -49468.4945 -27566.7442 308.8859 522.8614 533.3972 308613.6050 0.4363 1.0703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45980000 PRESSURE: 45980500 -54.0357 -21.1654 173.659 -21.1654 528.994 169.656 173.659 169.656 473.565 GPRESSURE: 45980500 1.23116 -35.6853 210.178 -137.289 418.773 239.64 155.153 142.657 516.538 PRESSAVG: 45980500 41.8941 -6.07704 -33.7298 -6.07704 -25.6057 103.043 -33.7298 103.043 40.3904 GPRESSAVG: 45980500 41.3501 -8.71969 -34.0669 -6.93256 -25.5235 105.143 -35.3678 99.9813 41.9592 TIMING: 45980500 CPU: 42697.1, 0.00843249/step Wall: 42697.1, 0.00843249/step, 9.41511 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45980500 1890.7314 10362.7869 6801.8043 92.1767 -67988.1113 -544.1357 0.0000 0.0000 21964.2380 -27420.5096 310.3877 -49384.7476 -27252.6174 308.8502 316.1742 312.1809 308890.5652 18.8929 19.2619 PRESSURE: 45981000 -859.254 -145.542 135.762 -145.542 93.6775 -176.576 135.762 -176.576 482.589 GPRESSURE: 45981000 -706.731 -10.9653 -83.0921 125.926 27.8166 -194.342 242.589 -134.749 412.351 PRESSAVG: 45981000 -1.60581 -2.97019 -111.365 -2.97019 67.5024 102.387 -111.365 102.387 4.98392 GPRESSAVG: 45981000 -2.26834 -2.75813 -110.92 -1.13683 68.2665 102.799 -111.818 102.468 3.44896 TIMING: 45981000 CPU: 42701.3, 0.00842662/step Wall: 42701.3, 0.00842662/step, 9.40739 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45981000 1891.0129 10287.2771 6840.7941 70.9173 -67918.5959 -621.9048 0.0000 0.0000 21903.2174 -27547.2818 309.5254 -49450.4993 -27381.4447 309.5118 -94.3293 -88.8545 309525.4236 23.6269 23.1491 LDB: ============= START OF LOAD BALANCING ============== 42704.3 LDB: ============== END OF LOAD BALANCING =============== 42704.3 LDB: =============== DONE WITH MIGRATION ================ 42704.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42704.7 LDB: Largest compute 2951 load 0.039234 is 13.2% of average load 0.297283 LDB: Average compute 0.010239 is 3.4% of average load 0.297283 LDB: TIME 42704.7 LOAD: AVG 0.297283 MAX 0.319611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42704.7 LOAD: AVG 0.297283 MAX 0.319611 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42704.7 LOAD: AVG 0.297283 MAX 0.313286 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42704.7 LDB: =============== DONE WITH MIGRATION ================ 42704.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45981500 56.9604 -163.41 192.885 -163.41 -333.725 31.7901 192.885 31.7901 -160.82 GPRESSURE: 45981500 17.389 -139.686 291.339 -200.666 -216.315 117.456 221.95 102.052 -139.591 PRESSAVG: 45981500 -4.08369 2.90008 -48.4187 2.90008 15.2726 11.2137 -48.4187 11.2137 11.2913 GPRESSAVG: 45981500 -1.6837 5.20752 -48.7081 2.75966 13.9689 10.2487 -51.0478 13.3875 11.7286 TIMING: 45981500 CPU: 42705.5, 0.00841018/step Wall: 42705.5, 0.00841018/step, 9.38786 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45981500 1877.9857 10188.0063 6807.1377 84.4375 -67614.8678 -682.0420 0.0000 0.0000 21838.2406 -27501.1019 308.6072 -49339.3425 -27329.9822 308.6990 -145.8616 -112.8389 311164.3020 7.4934 8.0046 PRESSURE: 45982000 57.6116 -63.4375 323.244 -63.4375 157.505 196.831 323.244 196.831 310.184 GPRESSURE: 45982000 100.796 -139.431 256.217 -2.50893 65.8182 344.766 295.315 200.226 389.77 PRESSAVG: 45982000 -73.6334 15.5394 -64.8805 15.5394 2.71865 9.31785 -64.8805 9.31785 -8.64719 GPRESSAVG: 45982000 -73.8957 14.2315 -65.8282 16.5076 3.26755 8.39128 -63.5747 9.60356 -8.95126 TIMING: 45982000 CPU: 42709.7, 0.00839519/step Wall: 42709.7, 0.00839519/step, 9.36997 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45982000 1826.3389 10279.9775 6833.4022 80.6136 -67733.2527 -551.3058 0.0000 0.0000 22073.1561 -27191.0703 311.9269 -49264.2264 -27012.8388 310.2485 175.1002 185.4614 310583.2105 -26.5206 -26.5265 PRESSURE: 45982500 -126.474 -450.063 101.515 -450.063 -64.4426 -126.907 101.515 -126.907 -123.936 GPRESSURE: 45982500 -120.044 -390.427 -143.562 -374.111 -87.9033 75.2949 123.211 -45.2235 -57.703 PRESSAVG: 45982500 -15.0416 7.8134 -58.7712 7.8134 -17.362 -70.5424 -58.7712 -70.5424 -4.35887 GPRESSAVG: 45982500 -16.5239 6.56499 -59.2538 7.00298 -18.3166 -71.1511 -57.3099 -71.4864 -5.05827 TIMING: 45982500 CPU: 42713.9, 0.00837257/step Wall: 42713.9, 0.00837257/step, 9.34356 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45982500 1875.1040 10341.7118 6860.2635 84.4436 -67924.7156 -589.1471 0.0000 0.0000 22006.5557 -27345.7841 310.9858 -49352.3398 -27179.1880 310.0082 -104.9507 -88.5500 310724.9268 -12.2542 -13.2996 LDB: ============= START OF LOAD BALANCING ============== 42717.8 LDB: ============== END OF LOAD BALANCING =============== 42717.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42717.8 LDB: ============= START OF LOAD BALANCING ============== 42718.1 LDB: Largest compute 2945 load 0.043834 is 14.8% of average load 0.297054 LDB: Average compute 0.010224 is 3.4% of average load 0.297054 LDB: TIME 42718.1 LOAD: AVG 0.297054 MAX 0.322579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42718.1 LOAD: AVG 0.297054 MAX 0.322579 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42718.1 LOAD: AVG 0.297054 MAX 0.313302 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42718.1 LDB: =============== DONE WITH MIGRATION ================ 42718.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45983000 61.868 -42.9657 -157.134 -42.9657 -224.28 429.83 -157.134 429.83 -90.4186 GPRESSURE: 45983000 138.227 37.7017 -226.944 0.868581 -205.429 435.736 -34.3102 302.331 -1.76472 PRESSAVG: 45983000 62.657 -27.3561 6.32969 -27.3561 4.17362 -45.5503 6.32969 -45.5503 -7.20955 GPRESSAVG: 45983000 64.0676 -26.4192 5.83868 -28.9233 6.09957 -45.8693 7.22474 -47.0384 -6.64019 TIMING: 45983000 CPU: 42718.1, 0.00840801/step Wall: 42718.1, 0.00840801/step, 9.38194 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45983000 1799.8886 10332.8898 6845.3830 88.7432 -67592.1065 -895.0411 0.0000 0.0000 21971.9543 -27448.2886 310.4968 -49420.2429 -27269.9664 310.8333 -84.2767 -22.9891 310444.2308 19.8737 21.1757 PRESSURE: 45983500 630.099 202.022 249.482 202.022 -4.33279 -98.6964 249.482 -98.6964 407.101 GPRESSURE: 45983500 707.798 120.876 304.788 209.05 111.91 -107.301 316.686 33.6294 260.261 PRESSAVG: 45983500 38.6026 45.819 -61.2536 45.819 -29.0515 -15.9167 -61.2536 -15.9167 -37.517 GPRESSAVG: 45983500 39.1268 45.551 -62.0325 46.2656 -29.5678 -18.0359 -62.6343 -14.7878 -37.4893 TIMING: 45983500 CPU: 42722.2, 0.00834944/step Wall: 42722.2, 0.00834944/step, 9.31543 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45983500 1828.0157 10315.5761 6811.7318 88.0172 -67870.7800 -596.2573 0.0000 0.0000 22052.3755 -27371.3209 311.6333 -49423.6964 -27202.1320 310.6285 344.2891 359.9898 310245.1038 -9.3220 -9.3101 PRESSURE: 45984000 208.825 -163.549 87.2251 -163.549 372.206 98.3463 87.2251 98.3463 -211.924 GPRESSURE: 45984000 100.702 -288.679 -32.998 30.172 333.741 169.135 -14.2094 -81.8237 -63.1046 PRESSAVG: 45984000 99.0658 43.8491 -71.4133 43.8491 -73.3014 -25.3962 -71.4133 -25.3962 9.48596 GPRESSAVG: 45984000 98.2606 46.1516 -69.7826 42.9587 -72.4755 -22.4178 -71.8997 -24.871 10.5085 TIMING: 45984000 CPU: 42726.4, 0.00840202/step Wall: 42726.4, 0.00840202/step, 9.37292 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45984000 1840.9509 10393.5390 6861.3036 83.3545 -67866.6580 -716.7612 0.0000 0.0000 21839.4071 -27564.8640 308.6237 -49404.2712 -27392.6558 309.7548 123.0355 123.7797 309352.8855 11.7501 12.0978 LDB: ============= START OF LOAD BALANCING ============== 42731.2 LDB: ============== END OF LOAD BALANCING =============== 42731.2 LDB: =============== DONE WITH MIGRATION ================ 42731.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42731.6 LDB: Largest compute 131 load 0.038811 is 13.0% of average load 0.298085 LDB: Average compute 0.010241 is 3.4% of average load 0.298085 LDB: TIME 42731.6 LOAD: AVG 0.298085 MAX 0.324673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42731.6 LOAD: AVG 0.298085 MAX 0.324673 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42731.6 LOAD: AVG 0.298085 MAX 0.314428 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42731.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42731.6 PRESSURE: 45984500 -459.165 57.6502 236.022 57.6502 -113.114 431.626 236.022 431.626 353.27 GPRESSURE: 45984500 -356.577 56.5437 307.597 -129.633 -72.0639 243.406 159.24 121.654 231.451 PRESSAVG: 45984500 91.0782 27.9398 56.6615 27.9398 -27.4416 -69.4991 56.6615 -69.4991 -21.5402 GPRESSAVG: 45984500 91.5664 28.4463 57.8573 25.7703 -27.2812 -70.2696 56.4967 -67.3574 -20.7093 TIMING: 45984500 CPU: 42730.7, 0.00846153/step Wall: 42730.7, 0.00846153/step, 9.43813 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45984500 1803.6766 10287.6067 6841.0215 80.4188 -67851.9570 -834.6307 0.0000 0.0000 22035.9314 -27637.9326 311.4009 -49673.8640 -27464.3255 309.9235 -73.0029 -65.7300 308811.4482 14.0322 14.5253 PRESSURE: 45985000 -166.306 -47.3034 11.5907 -47.3034 -418.739 -106.193 11.5907 -106.193 188.992 GPRESSURE: 45985000 -350.752 70.2452 14.4738 49.2574 -278.31 -134.139 -84.9459 87.0108 271.36 PRESSAVG: 45985000 93.2909 19.861 24.6102 19.861 -59.5237 -31.343 24.6102 -31.343 -19.3787 GPRESSAVG: 45985000 95.0648 23.8828 24.0009 20.4739 -60.5638 -31.8788 23.3927 -30.7984 -17.856 TIMING: 45985000 CPU: 42734.9, 0.00840433/step Wall: 42734.9, 0.00840433/step, 9.37316 hours remaining, 3851.671875 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: 45985000 1889.3111 10301.4030 6783.3301 79.5710 -67840.4479 -591.3942 0.0000 0.0000 21973.1234 -27405.1034 310.5133 -49378.2268 -27230.0962 309.7708 -132.0177 -119.2342 310647.9926 4.7962 5.5484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45985000 WRITING COORDINATES TO DCD FILE AT STEP 45985000 WRITING COORDINATES TO RESTART FILE AT STEP 45985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45985500 289.282 131.07 -185.374 131.07 -473.22 -333.314 -185.374 -333.314 682.083 GPRESSURE: 45985500 309.32 290.085 -146.064 75.0756 -229.616 -464.632 -305.11 -388.457 479.384 PRESSAVG: 45985500 67.0321 -53.5503 -14.3535 -53.5503 -74.5308 -15.0592 -14.3535 -15.0592 -9.07707 GPRESSAVG: 45985500 68.9245 -52.9807 -12.2594 -53.5015 -74.0081 -13.5221 -14.0742 -15.7851 -10.0676 TIMING: 45985500 CPU: 42739.1, 0.008409/step Wall: 42739.1, 0.008409/step, 9.37721 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45985500 1866.2897 10334.7472 6785.4765 89.3163 -67712.6846 -714.6211 0.0000 0.0000 21901.6430 -27449.8331 309.5032 -49351.4761 -27279.1890 309.9321 166.0487 186.3628 310542.2707 -5.5252 -5.0504 LDB: ============= START OF LOAD BALANCING ============== 42744.7 LDB: ============== END OF LOAD BALANCING =============== 42744.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42744.7 LDB: ============= START OF LOAD BALANCING ============== 42745 LDB: Largest compute 134 load 0.038182 is 12.8% of average load 0.297979 LDB: Average compute 0.010244 is 3.4% of average load 0.297979 LDB: TIME 42745 LOAD: AVG 0.297979 MAX 0.319039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42745 LOAD: AVG 0.297979 MAX 0.319039 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42745 LOAD: AVG 0.297979 MAX 0.314025 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42745 LDB: =============== DONE WITH MIGRATION ================ 42745 Info: useSync: 1 useProxySync: 0 PRESSURE: 45986000 -51.854 -8.04539 -291.263 -8.04539 72.0286 -35.7911 -291.263 -35.7911 -163.272 GPRESSURE: 45986000 -49.5239 -78.4858 -360.943 -132.499 172.187 -105.054 -500.349 -92.1796 -230.167 PRESSAVG: 45986000 24.7315 5.58603 -73.7242 5.58603 -1.26704 6.5425 -73.7242 6.5425 6.89752 GPRESSAVG: 45986000 25.269 6.28935 -73.3572 3.83713 -1.64366 7.39354 -74.3901 5.9666 4.11817 TIMING: 45986000 CPU: 42743.3, 0.00840466/step Wall: 42743.3, 0.00840466/step, 9.3712 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45986000 1844.6623 10292.8003 6813.2546 72.9617 -67891.2807 -619.6614 0.0000 0.0000 21997.5470 -27489.7162 310.8584 -49487.2632 -27314.2230 310.4623 -47.6993 -35.8347 310074.3396 10.1207 9.2478 PRESSURE: 45986500 -712.032 47.6802 304.016 47.6802 -476.743 164.727 304.016 164.727 13.8307 GPRESSURE: 45986500 -601.213 141.684 178.785 100.038 -474.568 31.7761 173.609 202.467 -117.069 PRESSAVG: 45986500 -19.8358 -84.2716 -19.9482 -84.2716 43.9272 -20.2553 -19.9482 -20.2553 18.4644 GPRESSAVG: 45986500 -22.5774 -83.5618 -20.8485 -83.4056 44.4904 -20.677 -19.4557 -20.9749 21.2292 TIMING: 45986500 CPU: 42747.5, 0.0085134/step Wall: 42747.5, 0.0085134/step, 9.49126 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45986500 1839.4924 10289.2860 6857.6033 97.7652 -67294.7177 -957.3801 0.0000 0.0000 22074.6771 -27093.2739 311.9484 -49167.9509 -26936.8977 310.0065 -391.6484 -397.6168 310206.4493 14.1853 14.3808 PRESSURE: 45987000 -47.2734 -183.439 16.038 -183.439 -53.5256 318.579 16.038 318.579 -198.412 GPRESSURE: 45987000 -111.299 -59.8997 28.5679 -190.884 56.8835 49.7486 239.231 367.021 -219.989 PRESSAVG: 45987000 -61.8378 -21.3186 -58.2806 -21.3186 7.79869 1.57462 -58.2806 1.57462 -42.1844 GPRESSAVG: 45987000 -60.8972 -20.9824 -57.6912 -19.3549 8.91559 0.523998 -54.2976 1.61727 -42.2425 TIMING: 45987000 CPU: 42751.8, 0.00858535/step Wall: 42751.8, 0.00858535/step, 9.57028 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45987000 1903.8565 10424.2011 6799.3377 78.1183 -67880.4228 -536.7601 0.0000 0.0000 22092.3964 -27119.2728 312.1988 -49211.6692 -26948.0891 311.3856 -99.7370 -91.4684 310863.0382 -32.0745 -31.4081 PRESSURE: 45987500 357.682 70.9895 151.464 70.9895 33.5699 101.674 151.464 101.674 -81.7072 GPRESSURE: 45987500 145.281 270.104 285.85 355.792 85.4024 136.345 173.733 65.2948 64.0864 PRESSAVG: 45987500 -42.2046 -29.9508 17.6475 -29.9508 30.0099 -6.15432 17.6475 -6.15432 -22.7953 GPRESSAVG: 45987500 -44.3656 -27.3478 14.6481 -31.3479 32.4431 -7.22284 17.1363 -7.77867 -22.2553 TIMING: 45987500 CPU: 42756.1, 0.00855339/step Wall: 42756.1, 0.00855339/step, 9.53346 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45987500 1938.3679 10442.7338 6842.3055 82.4025 -67720.6265 -771.6479 0.0000 0.0000 22234.0188 -26952.4459 314.2001 -49186.4648 -26776.8982 312.3100 103.1815 98.2566 309155.4419 -11.6633 -11.3926 LDB: ============= START OF LOAD BALANCING ============== 42758.3 LDB: ============== END OF LOAD BALANCING =============== 42758.3 LDB: =============== DONE WITH MIGRATION ================ 42758.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42758.7 LDB: Largest compute 2945 load 0.039553 is 13.3% of average load 0.298235 LDB: Average compute 0.010271 is 3.4% of average load 0.298235 LDB: TIME 42758.7 LOAD: AVG 0.298235 MAX 0.322532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42758.7 LOAD: AVG 0.298235 MAX 0.322532 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42758.7 LOAD: AVG 0.298235 MAX 0.31454 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42758.7 LDB: =============== DONE WITH MIGRATION ================ 42758.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45988000 -573.295 -11.8327 184.458 -11.8327 63.4442 -48.2408 184.458 -48.2408 -680.557 GPRESSURE: 45988000 -564.73 -14.1537 126.905 -144.354 -7.59845 24.2402 155.761 -82.3194 -514.636 PRESSAVG: 45988000 -24.9 -44.2901 -37.8807 -44.2901 61.1912 -13.6853 -37.8807 -13.6853 -7.23927 GPRESSAVG: 45988000 -24.0604 -46.0212 -36.8494 -43.8956 60.6939 -14.8389 -39.6835 -11.9665 -6.24202 TIMING: 45988000 CPU: 42760.4, 0.00848602/step Wall: 42760.4, 0.00848602/step, 9.4572 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45988000 1886.5279 10407.2027 6766.9283 73.2936 -67648.2766 -919.5586 0.0000 0.0000 22197.9884 -27235.8942 313.6910 -49433.8826 -27059.6276 312.9330 -396.8024 -362.3216 310129.6214 9.6840 10.1305 PRESSURE: 45988500 -181.086 -61.8019 -67.4082 -61.8019 -205.493 -338.863 -67.4082 -338.863 194.796 GPRESSURE: 45988500 -74.7238 -164.926 13.9866 -192.622 -311.816 -538.481 -7.92042 -340.309 303.34 PRESSAVG: 45988500 -81.8907 11.2741 -32.3558 11.2741 13.1335 34.2138 -32.3558 34.2138 29.0111 GPRESSAVG: 45988500 -84.3799 12.8963 -32.5854 12.0065 13.923 35.534 -31.6192 33.8989 27.1826 TIMING: 45988500 CPU: 42764.6, 0.00850256/step Wall: 42764.6, 0.00850256/step, 9.47445 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45988500 1872.2566 10346.3781 6836.1281 83.2175 -67707.0132 -712.2557 0.0000 0.0000 22099.2956 -27181.9929 312.2963 -49281.2885 -27020.4663 310.6358 -63.9275 -27.7335 310474.2432 -13.2487 -14.4248 PRESSURE: 45989000 487.709 -166.843 177.328 -166.843 336.066 110.809 177.328 110.809 -31.879 GPRESSURE: 45989000 533.432 -185.052 285.157 -296.95 427.563 102.537 113.694 105.025 -37.6885 PRESSAVG: 45989000 54.4035 -9.15029 56.142 -9.15029 -25.1237 12.1834 56.142 12.1834 -3.80046 GPRESSAVG: 45989000 53.3549 -9.0319 56.1361 -10.6846 -27.0389 13.4941 57.3127 12.689 -3.86365 TIMING: 45989000 CPU: 42768.8, 0.00839913/step Wall: 42768.8, 0.00839913/step, 9.35803 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45989000 1838.5463 10368.1357 6803.5162 80.6874 -67396.6019 -902.6935 0.0000 0.0000 21828.1372 -27380.2725 308.4644 -49208.4097 -27203.9573 309.7723 263.9653 307.7688 308772.2998 8.4931 7.4841 LDB: ============= START OF LOAD BALANCING ============== 42771.9 LDB: ============== END OF LOAD BALANCING =============== 42771.9 LDB: =============== DONE WITH MIGRATION ================ 42771.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42772.2 LDB: Largest compute 1444 load 0.038211 is 12.8% of average load 0.298973 LDB: Average compute 0.010256 is 3.4% of average load 0.298973 LDB: TIME 42772.2 LOAD: AVG 0.298973 MAX 0.325774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42772.2 LOAD: AVG 0.298973 MAX 0.325774 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42772.2 LOAD: AVG 0.298973 MAX 0.315103 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42772.2 LDB: =============== DONE WITH MIGRATION ================ 42772.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45989500 331.798 -81.9605 95.5353 -81.9605 -417.491 53.3129 95.5353 53.3129 -470.049 GPRESSURE: 45989500 185.344 -64.6704 -40.9335 -5.57622 -143.96 87.9387 144.546 27.9168 -579.841 PRESSAVG: 45989500 40.5027 -22.284 -29.9309 -22.284 -21.7011 -85.9824 -29.9309 -85.9824 24.9829 GPRESSAVG: 45989500 39.7417 -23.7419 -29.3778 -20.6937 -21.2192 -86.7063 -27.7758 -84.3507 22.7072 TIMING: 45989500 CPU: 42773, 0.00840601/step Wall: 42773, 0.00840601/step, 9.36453 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45989500 1857.4373 10233.1029 6842.2582 89.5787 -67812.9854 -648.7454 0.0000 0.0000 21842.6209 -27596.7329 308.6691 -49439.3538 -27419.7237 309.6359 -185.2474 -179.4855 310102.6506 14.5948 13.7432 WRITING COORDINATES TO DCD FILE AT STEP 45990000 WRITING COORDINATES TO RESTART FILE AT STEP 45990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45990000 148.349 -69.7352 -146.696 -69.7352 958.785 93.7593 -146.696 93.7593 414.325 GPRESSURE: 45990000 321.734 142.582 14.9714 -92.5625 853.062 10.5048 -192.078 114.827 351.064 PRESSAVG: 45990000 11.935 -13.0732 -33.9714 -13.0732 -67.4207 -11.7284 -33.9714 -11.7284 -1.47734 GPRESSAVG: 45990000 13.1121 -12.6526 -32.8777 -13.5205 -68.5432 -12.0272 -35.0842 -13.2224 -0.899658 TIMING: 45990000 CPU: 42777.2, 0.00842058/step Wall: 42777.2, 0.00842058/step, 9.37959 hours remaining, 3851.671875 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: 45990000 1828.8904 10247.0773 6803.7985 76.1104 -67992.6021 -516.4088 0.0000 0.0000 21933.5241 -27619.6101 309.9537 -49553.1342 -27448.4754 309.0761 507.1530 508.6198 308509.9014 -18.9877 -18.7769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45990000 PRESSURE: 45990500 127.32 14.8492 -213.686 14.8492 -460.438 -124.414 -213.686 -124.414 -135.562 GPRESSURE: 45990500 54.3082 6.3964 -266.257 95.2365 -434.821 -141.616 -262.411 -142.071 -107.662 PRESSAVG: 45990500 -9.28869 -2.17818 -26.2487 -2.17818 3.48601 -1.40183 -26.2487 -1.40183 24.0363 GPRESSAVG: 45990500 -8.64757 -0.418913 -26.3715 -2.72446 3.82839 -0.534926 -30.5577 -0.663394 23.7928 TIMING: 45990500 CPU: 42781.4, 0.00841009/step Wall: 42781.4, 0.00841009/step, 9.36674 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45990500 1862.1066 10317.1224 6848.5402 90.4828 -67792.6925 -723.3979 0.0000 0.0000 22058.1709 -27339.6675 311.7152 -49397.8384 -27167.6681 309.9180 -156.2268 -162.7249 310721.1033 6.0779 6.3245 LDB: ============= START OF LOAD BALANCING ============== 42785.3 LDB: ============== END OF LOAD BALANCING =============== 42785.3 LDB: =============== DONE WITH MIGRATION ================ 42785.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42785.7 LDB: Largest compute 754 load 0.038056 is 12.8% of average load 0.296505 LDB: Average compute 0.010193 is 3.4% of average load 0.296505 LDB: TIME 42785.7 LOAD: AVG 0.296505 MAX 0.326299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42785.7 LOAD: AVG 0.296505 MAX 0.326299 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42785.7 LOAD: AVG 0.296505 MAX 0.312298 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42785.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42785.7 PRESSURE: 45991000 -31.088 238.232 160.978 238.232 -290.822 79.8716 160.978 79.8716 -143.684 GPRESSURE: 45991000 -121.837 154.481 60.8392 200.939 -220.757 16.0448 215.039 7.16227 -101.915 PRESSAVG: 45991000 18.9697 -5.3594 24.3565 -5.3594 -26.7183 3.42753 24.3565 3.42753 -14.5731 GPRESSAVG: 45991000 20.2268 -8.60281 25.5812 -4.62276 -27.1798 2.3883 25.8499 3.93461 -14.7934 TIMING: 45991000 CPU: 42785.6, 0.0084317/step Wall: 42785.6, 0.0084317/step, 9.38964 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45991000 1910.0464 10466.2468 6823.8602 80.4325 -67915.3115 -668.7428 0.0000 0.0000 21979.3088 -27324.1597 310.6007 -49303.4685 -27157.5597 310.1950 -155.1980 -148.1700 310421.8343 -7.4406 -7.2488 PRESSURE: 45991500 15.3488 205.422 -257.818 205.422 223.631 76.2949 -257.818 76.2949 808.438 GPRESSURE: 45991500 128.553 173.225 -223.674 215.909 270.537 209.002 -164.811 -4.99294 684.213 PRESSAVG: 45991500 -84.0229 -27.1664 36.9323 -27.1664 31.5915 -53.4004 36.9323 -53.4004 19.3449 GPRESSAVG: 45991500 -84.0489 -27.6404 38.225 -27.552 32.0073 -52.909 35.8881 -54.6776 18.9368 TIMING: 45991500 CPU: 42789.8, 0.00842218/step Wall: 42789.8, 0.00842218/step, 9.37787 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45991500 1816.7151 10326.0212 6802.1626 99.1037 -67937.6644 -481.6151 0.0000 0.0000 22114.1568 -27261.1200 312.5063 -49375.2769 -27092.1310 309.6453 349.1392 361.1009 310416.4792 -11.0288 -11.0349 PRESSURE: 45992000 236.987 -94.6288 -430.505 -94.6288 -3.88544 -50.0677 -430.505 -50.0677 74.8401 GPRESSURE: 45992000 250.12 -194.542 -319.227 -240.646 -29.12 -9.14923 -338.3 -65.1075 123.684 PRESSAVG: 45992000 24.5526 -19.5361 23.2515 -19.5361 3.43823 -1.00815 23.2515 -1.00815 -8.66309 GPRESSAVG: 45992000 23.9501 -18.052 21.2288 -20.159 4.14317 -1.36306 24.0551 0.185153 -7.83602 TIMING: 45992000 CPU: 42794.1, 0.00842676/step Wall: 42794.1, 0.00842676/step, 9.38179 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45992000 1785.5871 10351.9748 6814.4662 75.2647 -67511.3727 -766.4069 0.0000 0.0000 21828.0777 -27422.4090 308.4636 -49250.4867 -27258.7647 310.3521 102.6471 114.8945 309827.7121 6.4426 6.7524 LDB: ============= START OF LOAD BALANCING ============== 42798.8 LDB: ============== END OF LOAD BALANCING =============== 42798.8 LDB: =============== DONE WITH MIGRATION ================ 42798.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42799.1 LDB: Largest compute 2951 load 0.040824 is 13.7% of average load 0.297365 LDB: Average compute 0.010244 is 3.4% of average load 0.297365 LDB: TIME 42799.1 LOAD: AVG 0.297365 MAX 0.321916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42799.1 LOAD: AVG 0.297365 MAX 0.321916 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42799.2 LOAD: AVG 0.297365 MAX 0.312905 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42799.2 LDB: =============== DONE WITH MIGRATION ================ 42799.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45992500 97.0193 -11.5134 354.102 -11.5134 291.35 -163.697 354.102 -163.697 -590.117 GPRESSURE: 45992500 166.416 -177.938 311.18 -33.5388 249.597 -141.881 236.353 -199.168 -537.982 PRESSAVG: 45992500 76.6421 -91.1735 54.514 -91.1735 -18.1775 14.6075 54.514 14.6075 8.61765 GPRESSAVG: 45992500 76.6215 -90.0563 55.2718 -89.1701 -18.8132 12.9758 54.542 13.9588 9.77612 TIMING: 45992500 CPU: 42798.3, 0.0084234/step Wall: 42798.3, 0.0084234/step, 9.37688 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45992500 1867.5936 10332.4242 6851.6432 83.0138 -67855.0013 -682.9664 0.0000 0.0000 21852.2296 -27551.0632 308.8049 -49403.2928 -27378.4169 309.4726 -67.2491 -40.6564 310782.4940 22.3607 22.5281 PRESSURE: 45993000 369.632 -72.4229 -169.99 -72.4229 -231.056 -109.134 -169.99 -109.134 472.749 GPRESSURE: 45993000 408.05 46.9927 -280.376 -26.9744 -135.869 -138.242 -139.908 -361.944 357.524 PRESSAVG: 45993000 65.7403 -17.3353 37.3533 -17.3353 -10.4347 -48.3274 37.3533 -48.3274 24.1031 GPRESSAVG: 45993000 67.7551 -19.3654 34.7434 -16.4942 -9.54629 -48.5127 36.8154 -47.0042 21.4612 TIMING: 45993000 CPU: 42802.5, 0.0084454/step Wall: 42802.5, 0.0084454/step, 9.4002 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45993000 1873.4911 10467.7053 6868.5723 103.1558 -67908.0195 -571.6810 0.0000 0.0000 21976.6817 -27190.0943 310.5636 -49166.7760 -27017.1316 310.0946 203.7748 209.9017 310364.1203 26.4696 26.5567 PRESSURE: 45993500 -211.109 -524.853 122.32 -524.853 74.2639 -82.9953 122.32 -82.9953 -393.853 GPRESSURE: 45993500 -157.943 -410.871 180.127 -413.294 5.69483 -40.3369 -73.1839 -205.573 -337.381 PRESSAVG: 45993500 30.4925 -26.5643 6.51792 -26.5643 -40.9339 -21.6137 6.51792 -21.6137 -13.8587 GPRESSAVG: 45993500 32.4262 -24.4654 5.91097 -25.0441 -41.8012 -22.9061 5.41559 -21.9233 -12.9017 TIMING: 45993500 CPU: 42806.7, 0.00842547/step Wall: 42806.7, 0.00842547/step, 9.37685 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45993500 1854.8385 10361.5962 6796.2082 77.7859 -67904.6477 -509.1728 0.0000 0.0000 22084.9208 -27238.4709 312.0932 -49323.3917 -27077.0085 310.3141 -176.8996 -163.2098 310745.7869 -8.1001 -7.4256 LDB: ============= START OF LOAD BALANCING ============== 42812.3 LDB: ============== END OF LOAD BALANCING =============== 42812.3 LDB: =============== DONE WITH MIGRATION ================ 42812.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42812.7 LDB: Largest compute 2951 load 0.039991 is 13.4% of average load 0.298345 LDB: Average compute 0.010220 is 3.4% of average load 0.298345 LDB: TIME 42812.7 LOAD: AVG 0.298345 MAX 0.320652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42812.7 LOAD: AVG 0.298345 MAX 0.320652 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42812.7 LOAD: AVG 0.298345 MAX 0.314694 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42812.7 LDB: =============== DONE WITH MIGRATION ================ 42812.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45994000 -415.125 166.541 -256.825 166.541 -216.842 -164.287 -256.825 -164.287 203.846 GPRESSURE: 45994000 -227.642 247.661 -215.99 60.9025 -180.284 -111.758 -343.971 -133.281 30.5601 PRESSAVG: 45994000 -16.0985 8.64711 -0.995676 8.64711 19.0851 5.59068 -0.995676 5.59068 -21.1498 GPRESSAVG: 45994000 -15.3137 9.5032 -0.449551 6.52348 18.5471 6.64904 0.442126 5.50703 -21.7396 TIMING: 45994000 CPU: 42810.9, 0.00846858/step Wall: 42810.9, 0.00846858/step, 9.42365 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45994000 1807.5373 10294.4548 6816.7467 88.8410 -67557.5319 -754.0346 0.0000 0.0000 22014.2359 -27289.7509 311.0943 -49303.9867 -27108.6733 310.4545 -142.7066 -125.7888 311049.1019 -6.0544 -6.1687 PRESSURE: 45994500 -525.37 -30.5671 -218.574 -30.5671 -233.927 56.9807 -218.574 56.9807 -624.49 GPRESSURE: 45994500 -342.164 33.7977 -82.5459 -238.439 -364.649 144.725 -21.8622 117.291 -564.664 PRESSAVG: 45994500 28.1671 17.3192 -12.1031 17.3192 -34.8702 15.7244 -12.1031 15.7244 15.1439 GPRESSAVG: 45994500 28.0671 12.414 -9.94485 18.0612 -34.7364 15.8212 -12.1912 15.9265 14.2264 TIMING: 45994500 CPU: 42815.1, 0.00839517/step Wall: 42815.1, 0.00839517/step, 9.34079 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45994500 1916.6284 10534.2996 6842.8356 97.5956 -67811.4607 -599.8480 0.0000 0.0000 21874.9948 -27144.9547 309.1266 -49019.9495 -26975.1309 310.6266 -461.2622 -423.8260 311496.3786 2.8136 2.5190 WRITING COORDINATES TO DCD FILE AT STEP 45995000 WRITING COORDINATES TO RESTART FILE AT STEP 45995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45995000 601.215 -149.963 -219.523 -149.963 468.084 -37.953 -219.523 -37.953 258.458 GPRESSURE: 45995000 580.256 -203 -180.421 -178.737 524.699 -125.189 -88.9561 37.0001 248.143 PRESSAVG: 45995000 92.3471 29.2625 29.7383 29.2625 -72.6215 46.6923 29.7383 46.6923 -14.7022 GPRESSAVG: 45995000 94.0078 31.7196 29.7005 27.4084 -72.8036 45.6833 31.0635 46.8732 -14.0934 TIMING: 45995000 CPU: 42819.4, 0.00849816/step Wall: 42819.4, 0.00849816/step, 9.4542 hours remaining, 3851.671875 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: 45995000 1812.7317 10266.3997 6862.5376 82.7640 -67755.6608 -558.1780 0.0000 0.0000 21988.7445 -27300.6613 310.7341 -49289.4058 -27125.7957 311.3507 442.5855 451.0326 309615.2884 1.6745 2.3702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45995000 PRESSURE: 45995500 252.954 90.7163 -483.614 90.7163 -126.473 -91.5244 -483.614 -91.5244 230.771 GPRESSURE: 45995500 59.7253 -128.301 -535.13 228.792 -38.5419 52.2671 -323.993 28.4773 433.071 PRESSAVG: 45995500 52.1832 14.6699 -20.0435 14.6699 -77.961 -16.7292 -20.0435 -16.7292 -22.4739 GPRESSAVG: 45995500 52.8566 13.5082 -20.7511 15.0086 -79.2691 -16.4552 -19.3329 -16.3267 -20.7217 TIMING: 45995500 CPU: 42823.6, 0.00840443/step Wall: 42823.6, 0.00840443/step, 9.34877 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45995500 1819.1811 10358.6588 6858.0070 83.5525 -67745.7412 -530.4822 0.0000 0.0000 21795.7941 -27361.0300 308.0074 -49156.8241 -27178.3757 309.2306 119.0839 151.4182 311029.5410 -16.0839 -15.7114 LDB: ============= START OF LOAD BALANCING ============== 42825.8 LDB: ============== END OF LOAD BALANCING =============== 42825.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42825.8 LDB: ============= START OF LOAD BALANCING ============== 42826.2 LDB: Largest compute 134 load 0.039052 is 13.1% of average load 0.297284 LDB: Average compute 0.010219 is 3.4% of average load 0.297284 LDB: TIME 42826.2 LOAD: AVG 0.297284 MAX 0.324986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42826.2 LOAD: AVG 0.297284 MAX 0.324986 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42826.2 LOAD: AVG 0.297284 MAX 0.313509 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42826.2 LDB: =============== DONE WITH MIGRATION ================ 42826.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45996000 -642.594 39.3152 -59.0117 39.3152 72.2113 -210.812 -59.0117 -210.812 -656.143 GPRESSURE: 45996000 -564.366 127.259 -119.412 -27.3105 -56.3676 -158.011 40.7187 -252.867 -596.537 PRESSAVG: 45996000 40.0118 36.2205 -53.5686 36.2205 20.1822 -18.3612 -53.5686 -18.3612 6.76538 GPRESSAVG: 45996000 40.2225 39.1698 -52.9008 35.122 22.7702 -18.106 -53.4357 -18.0581 7.16381 TIMING: 45996000 CPU: 42827.8, 0.0084048/step Wall: 42827.8, 0.0084048/step, 9.348 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45996000 1906.9660 10441.4857 6838.7451 93.3079 -67637.7594 -797.1422 0.0000 0.0000 22023.1459 -27131.2509 311.2202 -49154.3969 -26969.5509 310.3432 -408.8419 -405.7571 311127.9769 22.3198 23.3855 PRESSURE: 45996500 -565.286 -84.6951 -144.787 -84.6951 -151.321 -224.654 -144.787 -224.654 24.1202 GPRESSURE: 45996500 -505.796 -110.552 -46.6489 -301.018 -279.629 -142.618 -103.86 -124.113 101.016 PRESSAVG: 45996500 -31.3687 17.147 12.2973 17.147 16.7658 -48.7362 12.2973 -48.7362 21.8144 GPRESSAVG: 45996500 -31.0441 16.5855 12.8784 15.3459 16.8916 -50.8083 9.47196 -48.8703 22.1393 TIMING: 45996500 CPU: 42832, 0.00838878/step Wall: 42832, 0.00838878/step, 9.32902 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45996500 1890.3498 10312.5853 6838.5546 88.6618 -67824.3108 -715.4408 0.0000 0.0000 21807.0040 -27602.5961 308.1658 -49409.6001 -27423.4877 310.7363 -230.8291 -228.1365 309886.3385 2.4038 2.6623 PRESSURE: 45997000 -123.055 149.681 -459.757 149.681 159.173 -163.48 -459.757 -163.48 -53.4537 GPRESSURE: 45997000 -39.082 318.321 -485.237 -62.832 120.991 -116.482 -526.526 -268.15 -101.53 PRESSAVG: 45997000 9.83799 42.0086 -33.7057 42.0086 -13.7611 -72.4574 -33.7057 -72.4574 16.3166 GPRESSAVG: 45997000 8.60623 41.1048 -33.1453 40.1936 -14.3678 -73.4849 -33.7265 -70.9128 14.8092 TIMING: 45997000 CPU: 42836.2, 0.00843876/step Wall: 42836.2, 0.00843876/step, 9.38344 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45997000 1856.4672 10439.2960 6785.1491 83.7078 -67816.1471 -521.9024 0.0000 0.0000 21835.6580 -27337.7714 308.5707 -49173.4294 -27174.5508 309.1112 -5.7785 -6.5406 309914.4056 4.1312 3.0159 LDB: ============= START OF LOAD BALANCING ============== 42839.3 LDB: ============== END OF LOAD BALANCING =============== 42839.3 LDB: =============== DONE WITH MIGRATION ================ 42839.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42839.6 LDB: Largest compute 3245 load 0.041080 is 13.8% of average load 0.297885 LDB: Average compute 0.010234 is 3.4% of average load 0.297885 LDB: TIME 42839.6 LOAD: AVG 0.297885 MAX 0.327347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42839.6 LOAD: AVG 0.297885 MAX 0.327347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42839.6 LOAD: AVG 0.297885 MAX 0.314031 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42839.6 LDB: =============== DONE WITH MIGRATION ================ 42839.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45997500 -135.099 200.199 -225.739 200.199 367.04 8.14061 -225.739 8.14061 -653.244 GPRESSURE: 45997500 -101.4 287.014 -235.125 49.8123 292.98 -85.0289 -126.235 -42.2813 -594.34 PRESSAVG: 45997500 -12.3623 32.6116 -52.5254 32.6116 -14.1619 -37.075 -52.5254 -37.075 10.9801 GPRESSAVG: 45997500 -12.3796 34.0445 -53.8276 34.022 -13.9264 -34.1072 -54.8305 -36.8527 9.63333 TIMING: 45997500 CPU: 42840.4, 0.00843676/step Wall: 42840.4, 0.00843676/step, 9.38003 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45997500 1921.0300 10203.3451 6825.6028 73.0076 -67655.9051 -592.0268 0.0000 0.0000 21920.3937 -27304.5526 309.7682 -49224.9463 -27132.6669 309.7317 -140.4344 -134.2532 312331.0558 -5.1814 -5.5575 PRESSURE: 45998000 -426.812 169.201 429.736 169.201 135.587 169.728 429.736 169.728 -323.106 GPRESSURE: 45998000 -362.865 -94.1934 460.596 60.0656 201.712 274.58 220.449 232.066 -294.362 PRESSAVG: 45998000 82.7077 49.7583 6.23727 49.7583 -19.4474 25.019 6.23727 25.019 -20.6199 GPRESSAVG: 45998000 81.9103 47.8686 6.52464 51.1688 -19.9416 23.564 6.81605 23.8903 -20.8098 TIMING: 45998000 CPU: 42844.7, 0.00844586/step Wall: 42844.7, 0.00844586/step, 9.38899 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45998000 1931.6813 10319.5966 6887.8972 86.5520 -67549.3478 -783.0535 0.0000 0.0000 22079.2876 -27027.3867 312.0136 -49106.6742 -26855.3192 311.2766 -204.7770 -151.8387 310778.4342 14.2134 13.7196 PRESSURE: 45998500 453.696 239.262 -757.362 239.262 -106.162 143.961 -757.362 143.961 -677.712 GPRESSURE: 45998500 416.786 476.991 -716.732 184.996 -152.554 21.3142 -636.489 318.481 -593.99 PRESSAVG: 45998500 7.79243 50.6289 21.036 50.6289 -10.8007 -74.9044 21.036 -74.9044 6.6485 GPRESSAVG: 45998500 5.80581 53.9069 23.2967 50.5806 -11.6021 -74.1067 22.7106 -76.965 8.118 TIMING: 45998500 CPU: 42848.9, 0.00840881/step Wall: 42848.9, 0.00840881/step, 9.34663 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45998500 1909.9264 10285.0460 6792.2247 81.5812 -67622.2657 -595.8385 0.0000 0.0000 22066.2930 -27083.0329 311.8299 -49149.3259 -26908.4029 311.7667 -110.0591 -109.9196 311536.7706 1.2134 0.7739 LDB: ============= START OF LOAD BALANCING ============== 42852.8 LDB: ============== END OF LOAD BALANCING =============== 42852.8 LDB: =============== DONE WITH MIGRATION ================ 42852.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42853.1 LDB: Largest compute 952 load 0.037618 is 12.6% of average load 0.297515 LDB: Average compute 0.010245 is 3.4% of average load 0.297515 LDB: TIME 42853.1 LOAD: AVG 0.297515 MAX 0.330173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.67 MB LDB: TIME 42853.1 LOAD: AVG 0.297515 MAX 0.330173 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: TIME 42853.1 LOAD: AVG 0.297515 MAX 0.313631 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.67 MB LDB: ============== END OF LOAD BALANCING =============== 42853.1 LDB: =============== DONE WITH MIGRATION ================ 42853.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45999000 447.353 -121.489 -461.409 -121.489 104.03 150.472 -461.409 150.472 101.041 GPRESSURE: 45999000 443.824 -17.5726 -345.907 -72.0073 297.232 156.09 -385.979 273.149 -126.88 PRESSAVG: 45999000 67.2512 -7.06018 41.2393 -7.06018 -7.66831 6.35023 41.2393 6.35023 16.9991 GPRESSAVG: 45999000 65.5939 -8.81834 40.266 -5.36509 -7.58223 4.79047 42.6301 7.68229 18.0199 TIMING: 45999000 CPU: 42853.1, 0.00843209/step Wall: 42853.1, 0.00843209/step, 9.37134 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45999000 1873.8839 10344.5547 6837.8604 79.4886 -67653.8493 -616.3853 0.0000 0.0000 21899.4894 -27234.9575 309.4727 -49134.4470 -27058.4991 311.1950 217.4746 204.7254 311097.9806 25.5273 25.3438 PRESSURE: 45999500 278.694 216.744 117.851 216.744 200.703 -284.33 117.851 -284.33 141.304 GPRESSURE: 45999500 298.97 246.123 166.664 38.8127 229.214 -367.414 206.71 -224.644 120.701 PRESSAVG: 45999500 -4.78159 -4.33565 60.7404 -4.33565 12.0645 4.70734 60.7404 4.70734 -5.62196 GPRESSAVG: 45999500 -4.04558 -4.9157 61.289 -3.81139 12.0189 5.02699 62.3803 4.31133 -4.43608 TIMING: 45999500 CPU: 42857.3, 0.00840755/step Wall: 42857.3, 0.00840755/step, 9.34289 hours remaining, 3851.671875 MB of memory in use. ENERGY: 45999500 1870.4166 10388.8961 6855.8346 80.2052 -67776.7609 -505.3008 0.0000 0.0000 21995.5340 -27091.1750 310.8300 -49086.7090 -26921.3538 311.1634 206.9005 216.2950 310836.4491 0.5537 1.1791 WRITING COORDINATES TO DCD FILE AT STEP 46000000 WRITING COORDINATES TO RESTART FILE AT STEP 46000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000000 307.815 235.678 472.69 235.678 -18.1429 41.7254 472.69 41.7254 726.252 GPRESSURE: 46000000 323.05 194.65 382.839 323.963 26.6198 -13.4956 294.233 144.935 763.376 PRESSAVG: 46000000 -12.2181 37.6196 47.7978 37.6196 -23.6489 -34.2946 47.7978 -34.2946 -23.7568 GPRESSAVG: 46000000 -14.3397 37.7105 47.7356 38.8779 -23.7707 -33.1025 46.6032 -33.5869 -23.165 TIMING: 46000000 CPU: 42861.5, 0.00843636/step Wall: 42861.5, 0.00843636/step, 9.37374 hours remaining, 3851.804688 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: 46000000 1863.3212 10267.1613 6855.1390 82.4715 -67676.4600 -661.1121 0.0000 0.0000 21976.1806 -27293.2985 310.5565 -49269.4791 -27125.7068 310.1718 338.6414 371.0153 310970.7944 -19.8746 -20.4251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000000 LDB: ============= START OF LOAD BALANCING ============== 42866.3 LDB: ============== END OF LOAD BALANCING =============== 42866.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42866.3 LDB: ============= START OF LOAD BALANCING ============== 42866.6 LDB: Largest compute 952 load 0.038460 is 12.9% of average load 0.298138 LDB: Average compute 0.010222 is 3.4% of average load 0.298138 LDB: TIME 42866.6 LOAD: AVG 0.298138 MAX 0.328184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42866.6 LOAD: AVG 0.298138 MAX 0.328184 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42866.6 LOAD: AVG 0.298138 MAX 0.314259 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42866.6 LDB: =============== DONE WITH MIGRATION ================ 42866.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46000500 -227.038 5.26664 145.15 5.26664 -138.96 19.2772 145.15 19.2772 -502.898 GPRESSURE: 46000500 -330.562 -11.7363 108.287 100.372 -99.1156 -21.6783 40.8985 11.6283 -369.085 PRESSAVG: 46000500 24.8017 67.0146 71.7487 67.0146 -31.3284 22.2504 71.7487 22.2504 8.88338 GPRESSAVG: 46000500 23.6555 66.881 71.8051 65.5434 -32.0996 22.3444 70.5292 22.3412 7.78997 TIMING: 46000500 CPU: 42865.7, 0.00842211/step Wall: 42865.7, 0.00842211/step, 9.35673 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46000500 1902.2761 10314.5463 6831.9667 77.9993 -67295.1946 -865.4807 0.0000 0.0000 21798.7799 -27235.1069 308.0496 -49033.8868 -27064.0570 309.4269 -289.6319 -266.2543 311059.3566 0.7856 -0.2180 PRESSURE: 46001000 412.856 25.3957 181.568 25.3957 11.4848 51.2075 181.568 51.2075 430.35 GPRESSURE: 46001000 498.079 28.6513 170.988 139.208 135.823 89.7613 84.9761 66.9037 232.002 PRESSAVG: 46001000 0.200287 -0.86671 22.7402 -0.86671 76.6218 12.2997 22.7402 12.2997 29.7316 GPRESSAVG: 46001000 -0.7097 -1.16048 25.2091 1.86335 76.3813 13.1915 23.5871 12.1755 29.1656 TIMING: 46001000 CPU: 42869.9, 0.00834413/step Wall: 42869.9, 0.00834413/step, 9.26894 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46001000 1807.1889 10295.0244 6842.9192 91.2943 -67754.1549 -736.7554 0.0000 0.0000 21982.1567 -27472.3267 310.6410 -49454.4835 -27295.4736 309.3218 284.8967 288.6348 309792.9037 35.5179 34.9457 PRESSURE: 46001500 -223.506 -74.0347 114.293 -74.0347 -582.566 431.86 114.293 431.86 -46.6326 GPRESSURE: 46001500 -235.5 -174.769 135.465 -115.737 -562.127 416.36 172.723 153.098 -110.349 PRESSAVG: 46001500 8.89593 18.527 -17.9007 18.527 37.0901 4.06877 -17.9007 4.06877 -44.4718 GPRESSAVG: 46001500 8.7112 18.0711 -20.3191 18.6183 35.9165 3.87297 -19.4774 5.82358 -43.5462 TIMING: 46001500 CPU: 42874.1, 0.00845969/step Wall: 42874.1, 0.00845969/step, 9.39613 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46001500 1877.6971 10408.0806 6885.9744 85.7060 -67631.3058 -853.8688 0.0000 0.0000 21899.6446 -27328.0718 309.4749 -49227.7164 -27152.7112 309.4657 -284.2347 -302.6586 311618.8555 0.5047 0.3605 LDB: ============= START OF LOAD BALANCING ============== 42879.7 LDB: ============== END OF LOAD BALANCING =============== 42879.7 LDB: =============== DONE WITH MIGRATION ================ 42879.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42880 LDB: Largest compute 2950 load 0.039919 is 13.4% of average load 0.298644 LDB: Average compute 0.010254 is 3.4% of average load 0.298644 LDB: TIME 42880 LOAD: AVG 0.298644 MAX 0.327429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42880.1 LOAD: AVG 0.298644 MAX 0.327429 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42880.1 LOAD: AVG 0.298644 MAX 0.31501 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42880.1 LDB: =============== DONE WITH MIGRATION ================ 42880.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46002000 775.697 -47.4619 -145.492 -47.4619 178.678 -203.159 -145.492 -203.159 380.425 GPRESSURE: 46002000 845.237 177.419 -273.629 6.54632 244.843 -163.356 -255.251 -96.8607 379.622 PRESSAVG: 46002000 93.7645 54.2539 28.9456 54.2539 -72.4026 53.2842 28.9456 53.2842 20.2471 GPRESSAVG: 46002000 93.8148 55.9861 28.6747 55.5671 -73.3453 51.6511 32.2688 51.4517 21.5103 TIMING: 46002000 CPU: 42878.3, 0.0084483/step Wall: 42878.3, 0.0084483/step, 9.38231 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46002000 1827.0240 10362.7154 6824.4497 75.6209 -67864.3747 -519.1319 0.0000 0.0000 21809.6064 -27484.0903 308.2026 -49293.6967 -27322.6251 309.7573 444.9335 489.9008 308641.2359 13.8697 13.9933 PRESSURE: 46002500 467.712 182.85 33.6431 182.85 -268.816 56.4181 33.6431 56.4181 -160.551 GPRESSURE: 46002500 520.522 188.083 47.9701 358.672 -150.549 59.8045 115.461 -147.495 -329.552 PRESSAVG: 46002500 34.171 -8.88838 9.3634 -8.88838 -3.0724 28.6692 9.3634 28.6692 25.5191 GPRESSAVG: 46002500 34.6646 -11.7064 8.14173 -8.50644 -3.3408 30.8849 8.94034 28.4156 24.4534 TIMING: 46002500 CPU: 42882.5, 0.0083957/step Wall: 42882.5, 0.00839571/step, 9.32273 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46002500 1880.5148 10258.4545 6882.6276 76.2471 -67471.0853 -754.7770 0.0000 0.0000 21884.8278 -27243.1905 309.2656 -49128.0183 -27073.4127 309.2841 12.7815 13.4737 310273.0945 18.8726 18.5924 PRESSURE: 46003000 -135.835 6.69765 -414.703 6.69765 -474.456 19.8005 -414.703 19.8005 -50.9089 GPRESSURE: 46003000 -250.04 110.28 -512.109 66.3865 -329.269 -13.526 -258.641 146.661 -1.02734 PRESSAVG: 46003000 22.7107 43.0878 52.2378 43.0878 -6.26192 89.6981 52.2378 89.6981 -1.95103 GPRESSAVG: 46003000 22.9295 47.8358 51.9441 41.1328 -5.83695 88.1343 53.2781 91.0015 -3.073 TIMING: 46003000 CPU: 42886.7, 0.00840407/step Wall: 42886.7, 0.00840407/step, 9.33086 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46003000 1859.0788 10336.5578 6867.8565 84.4382 -67774.6839 -752.8474 0.0000 0.0000 22028.5430 -27351.0571 311.2965 -49379.6001 -27178.8697 309.9462 -220.3998 -193.4456 310008.1215 4.8326 4.6732 PRESSURE: 46003500 -303.374 -147.697 -324.661 -147.697 53.6789 -171.004 -324.661 -171.004 374.857 GPRESSURE: 46003500 -256.267 -53.2355 -306.913 -334.46 108.177 14.5777 -362.675 23.9074 381.015 PRESSAVG: 46003500 91.1331 19.0689 55.7922 19.0689 -59.9061 48.893 55.7922 48.893 -33.2699 GPRESSAVG: 46003500 91.3074 17.6084 54.8059 20.1973 -61.7246 48.9799 55.6883 50.8104 -33.2557 TIMING: 46003500 CPU: 42890.9, 0.00842683/step Wall: 42890.9, 0.00842683/step, 9.35495 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46003500 1885.4197 10271.9323 6892.2501 86.7572 -67682.2690 -618.7822 0.0000 0.0000 21856.1742 -27308.5176 308.8606 -49164.6918 -27131.5740 310.1561 41.7204 77.6415 311244.1457 -0.6810 -1.2243 LDB: ============= START OF LOAD BALANCING ============== 42893.2 LDB: ============== END OF LOAD BALANCING =============== 42893.2 LDB: =============== DONE WITH MIGRATION ================ 42893.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42893.5 LDB: Largest compute 3186 load 0.039351 is 13.2% of average load 0.297412 LDB: Average compute 0.010230 is 3.4% of average load 0.297412 LDB: TIME 42893.5 LOAD: AVG 0.297412 MAX 0.337588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42893.5 LOAD: AVG 0.297412 MAX 0.337588 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42893.5 LOAD: AVG 0.297412 MAX 0.313473 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42893.5 LDB: =============== DONE WITH MIGRATION ================ 42893.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46004000 96.6542 -301.03 -134.838 -301.03 112.748 74.7968 -134.838 74.7968 508.835 GPRESSURE: 46004000 348.213 -324.839 -170.368 -411.179 95.2157 193.002 51.9439 35.8012 330.391 PRESSAVG: 46004000 81.0305 -46.5813 53.5226 -46.5813 -38.4311 -26.2529 53.5226 -26.2529 4.15116 GPRESSAVG: 46004000 82.4683 -44.6537 55.1898 -47.0225 -37.3397 -27.6886 52.824 -26.4756 5.18654 TIMING: 46004000 CPU: 42895.2, 0.00841654/step Wall: 42895.2, 0.00841654/step, 9.34236 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46004000 1878.9931 10383.0924 6824.6072 81.9595 -68015.5343 -467.5402 0.0000 0.0000 22104.7610 -27209.6613 312.3735 -49314.4223 -27031.3101 310.5762 239.4125 257.9397 310467.8049 15.5835 16.7717 PRESSURE: 46004500 -383.528 -51.053 114.675 -51.053 157.297 -45.218 114.675 -45.218 394.685 GPRESSURE: 46004500 -70.7676 -89.6192 206.583 -28.7162 -33.8075 51.1538 -232.803 -341.599 282.024 PRESSAVG: 46004500 22.623 -11.8899 41.4149 -11.8899 -24.5911 69.1898 41.4149 69.1898 -8.30996 GPRESSAVG: 46004500 23.281 -12.9007 41.3168 -10.8462 -24.8147 69.8162 40.2009 67.1925 -7.82807 TIMING: 46004500 CPU: 42899.3, 0.00836699/step Wall: 42899.3, 0.00836699/step, 9.2862 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46004500 1840.6937 10387.1889 6800.6906 79.0482 -67491.0259 -609.2884 0.0000 0.0000 22012.9575 -26979.7354 311.0762 -48992.6929 -26809.8908 310.6596 56.1512 59.1496 312896.1524 -3.4260 -3.1206 WRITING COORDINATES TO DCD FILE AT STEP 46005000 WRITING COORDINATES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46005000 292.462 40.3541 480.173 40.3541 -363.884 786.982 480.173 786.982 195.543 GPRESSURE: 46005000 445.842 -43.508 417.304 123.627 -360.532 746.9 472.345 667.005 138.738 PRESSAVG: 46005000 -15.9239 4.03626 47.7363 4.03626 -22.5761 101.574 47.7363 101.574 16.0441 GPRESSAVG: 46005000 -15.7842 5.71269 46.8939 2.89877 -23.0335 101.946 46.9713 101.717 14.4444 TIMING: 46005000 CPU: 42903.5, 0.00838798/step Wall: 42903.5, 0.00838798/step, 9.30833 hours remaining, 3851.804688 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: 46005000 1832.3545 10389.5691 6801.7427 90.3220 -67802.0956 -446.8865 0.0000 0.0000 21927.5649 -27207.4289 309.8695 -49134.9938 -27039.7506 311.0692 41.3736 74.6827 310671.3114 -7.4853 -8.1245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46005000 LDB: ============= START OF LOAD BALANCING ============== 42906.6 LDB: ============== END OF LOAD BALANCING =============== 42906.6 LDB: =============== DONE WITH MIGRATION ================ 42906.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42906.9 LDB: Largest compute 134 load 0.038044 is 12.8% of average load 0.296489 LDB: Average compute 0.010219 is 3.4% of average load 0.296489 LDB: TIME 42906.9 LOAD: AVG 0.296489 MAX 0.319017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42906.9 LOAD: AVG 0.296489 MAX 0.319017 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42906.9 LOAD: AVG 0.296489 MAX 0.312534 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42907 LDB: =============== DONE WITH MIGRATION ================ 42907 Info: useSync: 1 useProxySync: 0 PRESSURE: 46005500 -28.2009 -85.729 -9.00327 -85.729 -193.006 344.411 -9.00327 344.411 89.286 GPRESSURE: 46005500 -29.3422 -110.787 -123.1 -29.8262 -127.777 242.979 -59.3523 144.926 69.8827 PRESSAVG: 46005500 56.8713 -10.4268 32.5844 -10.4268 -45.2298 51.1693 32.5844 51.1693 -2.9691 GPRESSAVG: 46005500 55.828 -11.2785 31.1226 -12.1652 -45.5377 49.4399 33.3815 54.0366 -2.79778 TIMING: 46005500 CPU: 42907.7, 0.00837356/step Wall: 42907.7, 0.00837356/step, 9.29117 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46005500 1849.3441 10229.7314 6846.5850 87.0713 -67290.6880 -944.1710 0.0000 0.0000 22149.1355 -27072.9917 313.0006 -49222.1272 -26902.1379 310.2131 -43.9736 -29.0787 309390.6553 2.8908 2.4975 PRESSURE: 46006000 -279.914 -372.873 214.914 -372.873 103.138 -271.063 214.914 -271.063 -408.947 GPRESSURE: 46006000 -147.873 -24.3308 -20.3881 -473.958 95.3549 -185.245 226.477 -231.713 -442.361 PRESSAVG: 46006000 6.3987 1.30369 23.4255 1.30369 41.8933 -34.9199 23.4255 -34.9199 84.0299 GPRESSAVG: 46006000 6.83653 1.86389 24.8115 2.99001 41.9254 -33.4598 24.2753 -36.2209 85.0794 TIMING: 46006000 CPU: 42911.9, 0.00839602/step Wall: 42911.9, 0.00839602/step, 9.31492 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46006000 1949.2576 10375.0820 6787.6177 90.8500 -67954.5493 -619.7112 0.0000 0.0000 21842.5140 -27528.9392 308.6676 -49371.4532 -27360.9703 310.3035 -195.2410 -164.9596 309740.6519 44.1073 44.6138 PRESSURE: 46006500 -575.073 178.583 -283.102 178.583 -733.668 -161.358 -283.102 -161.358 -507.057 GPRESSURE: 46006500 -520.918 155.57 -181.887 -5.54929 -773.591 -53.7 -360.115 -255.96 -454.284 PRESSAVG: 46006500 24.3825 -16.1871 -12.5558 -16.1871 33.6881 -56.6441 -12.5558 -56.6441 -1.50797 GPRESSAVG: 46006500 25.3104 -16.1171 -12.1986 -17.132 33.3633 -53.8173 -13.2496 -56.8721 -1.63331 TIMING: 46006500 CPU: 42916.1, 0.00837701/step Wall: 42916.1, 0.00837701/step, 9.29267 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46006500 1834.8569 10369.6165 6867.8675 90.1835 -67573.6915 -786.1430 0.0000 0.0000 21892.4506 -27304.8595 309.3733 -49197.3101 -27133.9429 309.0417 -605.2661 -582.9310 310006.2049 18.8542 19.0135 LDB: ============= START OF LOAD BALANCING ============== 42920 LDB: ============== END OF LOAD BALANCING =============== 42920 LDB: =============== DONE WITH MIGRATION ================ 42920 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42920.3 LDB: Largest compute 952 load 0.040047 is 13.5% of average load 0.296980 LDB: Average compute 0.010235 is 3.4% of average load 0.296980 LDB: TIME 42920.4 LOAD: AVG 0.29698 MAX 0.318047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42920.4 LOAD: AVG 0.29698 MAX 0.318047 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42920.4 LOAD: AVG 0.29698 MAX 0.312449 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42920.4 LDB: =============== DONE WITH MIGRATION ================ 42920.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46007000 -166.861 15.7427 -273.836 15.7427 135.686 498.638 -273.836 498.638 12.4535 GPRESSURE: 46007000 -169.783 145.418 -267.955 -108.062 57.1128 351.392 -170.741 539.25 77.0964 PRESSAVG: 46007000 -42.8612 -18.2136 -20.1939 -18.2136 -45.4684 -2.0636 -20.1939 -2.0636 34.2548 GPRESSAVG: 46007000 -44.9979 -17.962 -20.6505 -18.2745 -43.3716 -3.25791 -18.4981 -0.474058 33.3526 TIMING: 46007000 CPU: 42920.3, 0.00839186/step Wall: 42920.3, 0.00839186/step, 9.30797 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46007000 1891.3638 10335.6158 6809.7543 79.5599 -67935.8751 -376.6849 0.0000 0.0000 21843.6330 -27352.6332 308.6834 -49196.2662 -27175.2393 310.0805 -6.2406 -11.8580 309689.1402 -18.0249 -18.3390 PRESSURE: 46007500 -136.94 49.7528 127.58 49.7528 223.737 -17.5869 127.58 -17.5869 -229.185 GPRESSURE: 46007500 -225.923 87.4071 41.8222 -268.757 190.958 182.989 278.378 26.3113 -81.9915 PRESSAVG: 46007500 -50.9856 -26.8948 43.7202 -26.8948 10.4911 -10.6864 43.7202 -10.6864 29.059 GPRESSAVG: 46007500 -50.7308 -24.3542 43.1198 -28.9712 11.5975 -11.0333 41.8767 -12.2806 30.9894 TIMING: 46007500 CPU: 42924.5, 0.00832781/step Wall: 42924.5, 0.00832781/step, 9.23577 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46007500 1839.8679 10330.2224 6837.0435 77.3034 -67461.2370 -988.2873 0.0000 0.0000 21758.8676 -27606.2194 307.4855 -49365.0870 -27436.5435 309.1028 -47.4627 -38.9858 309867.9851 -3.8118 -2.7146 PRESSURE: 46008000 -910.481 -496.983 -328.181 -496.983 -157.422 -17.4838 -328.181 -17.4838 215.823 GPRESSURE: 46008000 -802.715 -240.21 -398.255 -170.465 -195.188 -112.544 -201.78 11.1148 74.1719 PRESSAVG: 46008000 -0.824092 1.39574 30.1606 1.39574 -7.56299 20.3141 30.1606 20.3141 21.4969 GPRESSAVG: 46008000 0.125659 1.63834 28.4476 4.42125 -7.30104 19.7623 31.7119 20.5677 20.2331 TIMING: 46008000 CPU: 42928.6, 0.00833706/step Wall: 42928.6, 0.00833706/step, 9.24488 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46008000 1886.0949 10335.4751 6807.4925 71.5620 -67588.8841 -820.7744 0.0000 0.0000 21856.7342 -27452.2997 308.8685 -49309.0340 -27289.5207 308.3795 -284.0264 -307.9103 310383.6322 4.3699 4.3526 LDB: ============= START OF LOAD BALANCING ============== 42933.3 LDB: ============== END OF LOAD BALANCING =============== 42933.4 LDB: =============== DONE WITH MIGRATION ================ 42933.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42933.7 LDB: Largest compute 1910 load 0.038366 is 12.9% of average load 0.297347 LDB: Average compute 0.010212 is 3.4% of average load 0.297347 LDB: TIME 42933.7 LOAD: AVG 0.297347 MAX 0.31722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42933.7 LOAD: AVG 0.297347 MAX 0.31722 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42933.7 LOAD: AVG 0.297347 MAX 0.313622 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42933.7 LDB: =============== DONE WITH MIGRATION ================ 42933.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46008500 164.802 39.8937 -134.948 39.8937 -452.77 -64.1038 -134.948 -64.1038 -304.861 GPRESSURE: 46008500 95.1637 -34.4991 -167.492 174.827 -283.753 24.0461 153.204 103.231 -351.969 PRESSAVG: 46008500 18.4642 -44.8516 7.90882 -44.8516 -12.0179 -9.04623 7.90882 -9.04623 -12.7671 GPRESSAVG: 46008500 18.5455 -43.8344 9.83976 -45.5248 -11.6472 -9.57919 8.33167 -10.397 -11.0449 TIMING: 46008500 CPU: 42932.8, 0.00833643/step Wall: 42932.8, 0.00833643/step, 9.24302 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46008500 1921.4610 10326.0967 6814.9421 91.7601 -67550.5778 -737.2036 0.0000 0.0000 21984.6318 -27148.8897 310.6759 -49133.5215 -26970.9089 310.1439 -197.6099 -180.1862 311382.2536 -2.1069 -1.3822 PRESSURE: 46009000 281.472 -111.272 216.802 -111.272 -93.7103 110.85 216.802 110.85 -55.6481 GPRESSURE: 46009000 367.574 -5.61773 373.612 -98.2445 -222.516 -25.8526 259.109 170.215 49.1215 PRESSAVG: 46009000 19.2113 42.3342 36.9908 42.3342 16.7633 11.4366 36.9908 11.4366 16.4209 GPRESSAVG: 46009000 19.9557 42.3922 37.6243 42.3119 17.9189 12.0121 37.555 12.525 14.6672 TIMING: 46009000 CPU: 42937, 0.00832563/step Wall: 42937, 0.00832563/step, 9.22989 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46009000 1855.2848 10555.5288 6827.5351 83.5003 -67537.3818 -786.6433 0.0000 0.0000 21784.5307 -27217.6454 307.8482 -49002.1760 -27047.3292 310.8338 44.0379 64.7263 311089.5101 17.4651 17.5139 PRESSURE: 46009500 287.211 -38.6757 27.9884 -38.6757 -183.813 72.8648 27.9884 72.8648 -85.7662 GPRESSURE: 46009500 304.429 -100.634 57.3732 -79.5153 -156.454 132.869 -96.505 42.0444 -43.5867 PRESSAVG: 46009500 -6.8728 -15.1979 71.823 -15.1979 -17.9794 -23.2389 71.823 -23.2389 -7.68301 GPRESSAVG: 46009500 -8.97308 -17.3817 70.5795 -14.9342 -18.622 -23.9861 70.8719 -24.6424 -6.83935 TIMING: 46009500 CPU: 42941.1, 0.00833492/step Wall: 42941.1, 0.00833492/step, 9.23902 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46009500 1912.6459 10456.9626 6777.9916 75.2323 -67434.5054 -917.9541 0.0000 0.0000 22156.8756 -26972.7515 313.1100 -49129.6271 -26805.2861 311.5477 5.8774 34.7959 310081.4568 -10.8451 -11.4781 LDB: ============= START OF LOAD BALANCING ============== 42946.7 LDB: ============== END OF LOAD BALANCING =============== 42946.7 LDB: =============== DONE WITH MIGRATION ================ 42946.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42947 LDB: Largest compute 3186 load 0.037908 is 12.7% of average load 0.298062 LDB: Average compute 0.010238 is 3.4% of average load 0.298062 LDB: TIME 42947 LOAD: AVG 0.298062 MAX 0.327784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42947 LOAD: AVG 0.298062 MAX 0.327784 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42947 LOAD: AVG 0.298062 MAX 0.31423 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42947 LDB: =============== DONE WITH MIGRATION ================ 42947 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46010000 WRITING COORDINATES TO RESTART FILE AT STEP 46010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46010000 105.122 200.268 276.778 200.268 408.545 345.925 276.778 345.925 -134.954 GPRESSURE: 46010000 148.607 60.7928 195.692 354.816 394.433 346.174 206.185 205.121 -71.8603 PRESSAVG: 46010000 -12.9582 -53.5284 51.0445 -53.5284 -12.7457 -1.88635 51.0445 -1.88635 6.7194 GPRESSAVG: 46010000 -11.8329 -51.472 51.63 -53.1567 -13.9172 -1.63178 50.7383 -2.04135 3.90957 TIMING: 46010000 CPU: 42945.3, 0.00839383/step Wall: 42945.3, 0.00839383/step, 9.30317 hours remaining, 3851.804688 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: 46010000 1886.6136 10497.4219 6852.6389 79.7173 -68014.1392 -494.9717 0.0000 0.0000 22090.2158 -27102.5033 312.1680 -49192.7191 -26935.5056 311.9303 126.2376 157.0600 310213.9246 -6.3281 -7.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46010000 PRESSURE: 46010500 -95.932 547.45 -43.4157 547.45 360.879 -151.019 -43.4157 -151.019 -175.434 GPRESSURE: 46010500 45.1457 541.076 -119.622 558.095 261.656 -119.002 150.59 -146.239 -145.009 PRESSAVG: 46010500 -61.7627 32.7375 26.1686 32.7375 48.7674 -6.6497 26.1686 -6.6497 -18.7045 GPRESSAVG: 46010500 -61.0448 33.2632 27.292 32.7136 46.9477 -6.46142 25.7058 -4.298 -20.6837 TIMING: 46010500 CPU: 42949.5, 0.00838977/step Wall: 42949.5, 0.00838978/step, 9.2975 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46010500 1859.1537 10332.5576 6832.9029 79.5581 -67499.1158 -741.1379 0.0000 0.0000 21827.1471 -27308.9343 308.4504 -49136.0814 -27136.4681 310.0191 29.8375 53.9312 310034.1529 -10.5666 -11.5936 PRESSURE: 46011000 276.384 -547.21 -132.246 -547.21 -69.1735 -38.95 -132.246 -38.95 -725.611 GPRESSURE: 46011000 259.788 -330.856 -131.41 -458.34 -35.3929 -111.084 -80.4186 50.6483 -729.476 PRESSAVG: 46011000 65.7342 -34.1235 -4.04386 -34.1235 34.0483 -18.7172 -4.04386 -18.7172 23.2876 GPRESSAVG: 46011000 65.3504 -33.9824 -2.25307 -35.8562 33.312 -17.759 -3.75244 -20.3337 23.5436 TIMING: 46011000 CPU: 42953.7, 0.00835669/step Wall: 42953.7, 0.00835669/step, 9.25968 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46011000 1821.9714 10353.1969 6884.5982 88.0629 -67919.7937 -709.0230 0.0000 0.0000 21939.6496 -27541.3377 310.0403 -49480.9874 -27384.2499 309.7599 -172.8003 -168.3604 308571.9227 41.0234 40.7353 PRESSURE: 46011500 44.8869 217.934 326.622 217.934 -694.644 -61.0122 326.622 -61.0122 -92.8686 GPRESSURE: 46011500 150.526 283.873 511.162 149.68 -690.499 -323.695 172.73 -84.1855 -151.694 PRESSAVG: 46011500 22.9412 -8.77262 -37.6337 -8.77262 -49.3666 8.69046 -37.6337 8.69046 -5.55358 GPRESSAVG: 46011500 21.1212 -9.55371 -38.0004 -10.5379 -49.5615 10.7022 -38.7497 9.46146 -4.32015 TIMING: 46011500 CPU: 42957.9, 0.00838564/step Wall: 42957.9, 0.00838564/step, 9.29059 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46011500 1845.9373 10341.7180 6832.3099 79.1463 -67832.4996 -816.2834 0.0000 0.0000 21950.7002 -27598.9712 310.1964 -49549.6715 -27422.8042 309.6115 -247.5418 -230.5554 310018.4972 -10.6597 -10.9201 LDB: ============= START OF LOAD BALANCING ============== 42960.1 LDB: ============== END OF LOAD BALANCING =============== 42960.1 LDB: =============== DONE WITH MIGRATION ================ 42960.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42960.5 LDB: Largest compute 952 load 0.040839 is 13.7% of average load 0.298339 LDB: Average compute 0.010282 is 3.4% of average load 0.298339 LDB: TIME 42960.5 LOAD: AVG 0.298339 MAX 0.318454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42960.5 LOAD: AVG 0.298339 MAX 0.318454 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42960.5 LOAD: AVG 0.298339 MAX 0.313975 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42960.5 LDB: =============== DONE WITH MIGRATION ================ 42960.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46012000 -737.268 70.5064 114.522 70.5064 -169.174 249.217 114.522 249.217 -656.911 GPRESSURE: 46012000 -656.941 -127.369 240.741 -113.253 -70.2445 4.31054 212.75 215.205 -774.385 PRESSAVG: 46012000 53.1082 -19.2968 0.524967 -19.2968 -44.7309 -34.2177 0.524967 -34.2177 -0.388804 GPRESSAVG: 46012000 54.7328 -19.9371 0.484215 -18.9834 -46.302 -35.6675 -0.505323 -34.0211 -1.88029 TIMING: 46012000 CPU: 42962.1, 0.00841414/step Wall: 42962.1, 0.00841414/step, 9.321 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46012000 1900.0479 10357.8571 6879.6853 82.7352 -67991.3313 -761.4693 0.0000 0.0000 21966.9848 -27565.4905 310.4266 -49532.4752 -27388.1200 309.3523 -521.1177 -500.5234 309630.2188 2.6628 2.1835 PRESSURE: 46012500 279.049 484.125 72.1886 484.125 652.742 70.7607 72.1886 70.7607 164.227 GPRESSURE: 46012500 384.426 523.287 18.5863 290.676 673.448 -41.9471 14.3225 80.7734 124.316 PRESSAVG: 46012500 18.8366 -10.8136 43.3877 -10.8136 -48.5362 -21.5291 43.3877 -21.5291 -11.312 GPRESSAVG: 46012500 19.3681 -10.5959 43.4534 -11.1004 -48.0188 -20.4076 43.4875 -22.1911 -10.6795 TIMING: 46012500 CPU: 42966.3, 0.00842161/step Wall: 42966.3, 0.00842161/step, 9.32811 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46012500 1888.0583 10276.2934 6850.6886 85.6385 -67968.2564 -438.5396 0.0000 0.0000 21949.7178 -27356.3995 310.1825 -49306.1173 -27186.1471 310.2862 365.3394 394.0635 310121.8676 -13.6705 -13.1100 PRESSURE: 46013000 278.976 -150.396 318.04 -150.396 321.557 -319.537 318.04 -319.537 -186.957 GPRESSURE: 46013000 196.434 -235.728 445.14 -320.654 338.979 -412.458 151.357 -474.384 -90.6196 PRESSAVG: 46013000 38.5755 42.5797 -43.7869 42.5797 -79.4385 17.7634 -43.7869 17.7634 12.7833 GPRESSAVG: 46013000 37.6109 42.4313 -43.0111 44.0563 -80.4302 17.688 -42.7872 16.2421 13.0047 TIMING: 46013000 CPU: 42970.5, 0.00841372/step Wall: 42970.5, 0.00841372/step, 9.31819 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46013000 1850.0200 10399.2017 6809.7348 90.5152 -67740.7856 -722.6047 0.0000 0.0000 22196.8003 -27117.1183 313.6742 -49313.9185 -26932.2139 310.3933 137.8585 148.2646 310528.0707 -9.3599 -9.9382 LDB: ============= START OF LOAD BALANCING ============== 42973.6 LDB: ============== END OF LOAD BALANCING =============== 42973.6 LDB: =============== DONE WITH MIGRATION ================ 42973.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42973.9 LDB: Largest compute 952 load 0.041549 is 14.0% of average load 0.297100 LDB: Average compute 0.010214 is 3.4% of average load 0.297100 LDB: TIME 42973.9 LOAD: AVG 0.2971 MAX 0.32442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42973.9 LOAD: AVG 0.2971 MAX 0.32442 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42973.9 LOAD: AVG 0.2971 MAX 0.313383 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42973.9 LDB: =============== DONE WITH MIGRATION ================ 42973.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46013500 92.4981 -153.712 206.098 -153.712 -139.481 233.115 206.098 233.115 32.3977 GPRESSURE: 46013500 131.321 -52.2331 260.013 -207.175 -44.003 213.277 322.233 237.687 -24.2231 PRESSAVG: 46013500 -9.97141 -37.8041 34.198 -37.8041 3.27807 6.7469 34.198 6.7469 -47.2389 GPRESSAVG: 46013500 -11.5741 -34.7351 35.1213 -36.7064 5.77302 5.76116 32.581 8.15564 -47.6451 TIMING: 46013500 CPU: 42974.7, 0.00840286/step Wall: 42974.7, 0.00840286/step, 9.305 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46013500 1896.1706 10473.1769 6796.7191 77.0672 -67827.7548 -653.5682 0.0000 0.0000 22054.4205 -27183.7688 311.6622 -49238.1892 -27016.2746 310.2601 -4.8617 21.0315 310713.5917 -17.9774 -17.8154 PRESSURE: 46014000 -22.5021 -360.865 387.644 -360.865 -171.43 174.242 387.644 174.242 -249.291 GPRESSURE: 46014000 -50.8784 -285.281 522.589 -496.366 -102.13 187.81 321.085 106.362 -204.593 PRESSAVG: 46014000 11.7298 -0.961471 13.7455 -0.961471 -45.3799 12.6897 13.7455 12.6897 10.4967 GPRESSAVG: 46014000 11.2105 -2.15195 10.4634 0.600267 -44.386 12.1924 12.5616 14.5969 9.12246 TIMING: 46014000 CPU: 42978.9, 0.00838334/step Wall: 42978.9, 0.00838334/step, 9.28222 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46014000 1909.5253 10375.8257 6803.0253 81.4721 -67917.5624 -642.2932 0.0000 0.0000 21867.9419 -27522.0652 309.0269 -49390.0071 -27338.8461 309.7014 -147.7411 -119.2006 310883.3027 -7.7178 -8.0177 PRESSURE: 46014500 615.45 12.7896 25.9841 12.7896 699.825 -239.963 25.9841 -239.963 358.602 GPRESSURE: 46014500 579.124 149.387 -71.4728 214.843 783.725 -294.236 11.6666 -245.642 426.005 PRESSAVG: 46014500 4.60389 38.4348 -12.9531 38.4348 32.4868 54.8606 -12.9531 54.8606 3.10386 GPRESSAVG: 46014500 3.98438 37.6425 -13.6551 41.0525 31.6151 57.6603 -14.6575 53.9935 3.70884 TIMING: 46014500 CPU: 42983.1, 0.00835347/step Wall: 42983.1, 0.00835347/step, 9.24799 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46014500 1822.1271 10260.3633 6815.5910 73.5994 -68033.6873 -408.8598 0.0000 0.0000 21969.4570 -27501.4093 310.4615 -49470.8663 -27331.6908 308.7376 557.9591 596.2846 310282.8631 13.3982 13.1028 LDB: ============= START OF LOAD BALANCING ============== 42987 LDB: ============== END OF LOAD BALANCING =============== 42987 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42987 LDB: ============= START OF LOAD BALANCING ============== 42987.3 LDB: Largest compute 952 load 0.038575 is 13.0% of average load 0.296490 LDB: Average compute 0.010209 is 3.4% of average load 0.296490 LDB: TIME 42987.3 LOAD: AVG 0.29649 MAX 0.322544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 42987.3 LOAD: AVG 0.29649 MAX 0.322544 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 42987.3 LOAD: AVG 0.29649 MAX 0.312115 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 42987.3 LDB: =============== DONE WITH MIGRATION ================ 42987.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46015000 WRITING COORDINATES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46015000 -276.735 78.298 69.3236 78.298 -538.645 -209.705 69.3236 -209.705 -170.616 GPRESSURE: 46015000 -288.698 76.018 -148.573 15.6506 -499.103 23.2576 250.773 -395.46 -155.412 PRESSAVG: 46015000 -23.0379 6.20706 69.0808 6.20706 49.2748 13.1107 69.0808 13.1107 30.1966 GPRESSAVG: 46015000 -23.567 6.36734 67.6933 6.10816 49.0774 11.6712 67.5724 13.5159 29.9247 TIMING: 46015000 CPU: 42987.3, 0.0084283/step Wall: 42987.3, 0.0084283/step, 9.32966 hours remaining, 3851.804688 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: 46015000 1920.9649 10312.0206 6806.8553 81.5661 -67398.7446 -835.0004 0.0000 0.0000 21764.2288 -27348.1094 307.5613 -49112.3381 -27176.9942 310.1338 -328.6653 -314.4047 310981.7021 18.8112 18.4784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46015000 PRESSURE: 46015500 -415.259 260.919 121.929 260.919 -19.3243 -264.95 121.929 -264.95 398.215 GPRESSURE: 46015500 -167.165 161.253 -70.3151 235.981 -25.9859 -152.929 151.778 -266.321 254.05 PRESSAVG: 46015500 -25.7796 6.604 -28.2707 6.604 19.8866 -4.66403 -28.2707 -4.66403 -16.7035 GPRESSAVG: 46015500 -25.1934 6.20126 -28.5969 6.68556 20.6286 -4.51501 -26.6607 -5.56208 -17.0386 TIMING: 46015500 CPU: 42991.5, 0.00836482/step Wall: 42991.5, 0.00836482/step, 9.25823 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46015500 1919.5494 10227.1298 6816.5497 82.0101 -67644.1847 -668.2365 0.0000 0.0000 21939.3850 -27327.7970 310.0365 -49267.1821 -27155.7709 309.6507 -12.1228 20.2996 312034.1261 -7.5322 -7.2011 PRESSURE: 46016000 -651.28 145.315 -113.179 145.315 -516.845 -48.5679 -113.179 -48.5679 -1214.33 GPRESSURE: 46016000 -396.755 271.903 -78.4992 232.737 -537.131 -38.0353 -69.9445 8.2308 -1309.33 PRESSAVG: 46016000 -52.284 67.0077 -83.3046 67.0077 33.0853 -63.5157 -83.3046 -63.5157 -16.9946 GPRESSAVG: 46016000 -49.8009 65.2685 -84.5715 66.6696 32.684 -63.1266 -83.4778 -64.6083 -17.5994 TIMING: 46016000 CPU: 42995.7, 0.00840564/step Wall: 42995.7, 0.00840564/step, 9.30224 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46016000 1951.3339 10379.8773 6832.6294 81.1705 -67653.3511 -695.1012 0.0000 0.0000 21830.8281 -27272.6131 308.5025 -49103.4412 -27097.0107 309.8864 -794.1516 -747.7371 313496.9931 -12.0644 -11.5721 LDB: ============= START OF LOAD BALANCING ============== 43000.4 LDB: ============== END OF LOAD BALANCING =============== 43000.4 LDB: =============== DONE WITH MIGRATION ================ 43000.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43000.8 LDB: Largest compute 127 load 0.039687 is 13.4% of average load 0.296561 LDB: Average compute 0.010198 is 3.4% of average load 0.296561 LDB: TIME 43000.8 LOAD: AVG 0.296561 MAX 0.320942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43000.8 LOAD: AVG 0.296561 MAX 0.320942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43000.8 LOAD: AVG 0.296561 MAX 0.312663 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43000.8 LDB: =============== DONE WITH MIGRATION ================ 43000.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46016500 -441.06 80.6692 492.437 80.6692 -561.812 -27.1888 492.437 -27.1888 -440.726 GPRESSURE: 46016500 -323.045 54.4053 319.682 -16.9329 -659.548 -92.2201 285.728 98.2332 -414.186 PRESSAVG: 46016500 4.41976 33.8254 -63.6838 33.8254 -2.6178 -14.3116 -63.6838 -14.3116 -11.5761 GPRESSAVG: 46016500 2.53599 34.7789 -62.0678 31.7939 -2.44515 -14.1045 -64.3901 -15.432 -11.6404 TIMING: 46016500 CPU: 42999.9, 0.00841057/step Wall: 42999.9, 0.00841057/step, 9.30653 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46016500 1866.7970 10190.2919 6829.8208 79.3531 -67769.6689 -618.6443 0.0000 0.0000 22014.2773 -27407.7731 311.0949 -49422.0504 -27236.3526 309.6606 -481.1996 -465.5929 311976.7707 -3.2580 -3.8499 PRESSURE: 46017000 410.957 -540.401 370.689 -540.401 245.051 154.904 370.689 154.904 -132.934 GPRESSURE: 46017000 451.18 -464.299 458.155 -465.017 298.051 102.689 321.814 109.096 -159.041 PRESSAVG: 46017000 -77.6916 -16.8069 40.04 -16.8069 25.7981 15.0119 40.04 15.0119 -33.69 GPRESSAVG: 46017000 -75.4961 -17.3424 43.5133 -15.6453 26.0961 15.9812 38.5715 16.1226 -32.3503 TIMING: 46017000 CPU: 43004.1, 0.00838715/step Wall: 43004.1, 0.00838715/step, 9.27945 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46017000 1828.9319 10280.1043 6852.6867 80.6539 -67711.2861 -817.1484 0.0000 0.0000 21842.6523 -27643.4053 308.6695 -49486.0576 -27472.5875 307.8513 174.3582 196.7300 310807.7265 -28.5278 -27.2501 PRESSURE: 46017500 -275.626 23.2325 -354.873 23.2325 -517.076 321.524 -354.873 321.524 -465.828 GPRESSURE: 46017500 -196.696 -104.291 -192.962 -85.9742 -353.627 380.062 -426.675 61.469 -729.718 PRESSAVG: 46017500 -36.8903 -38.6041 33.2942 -38.6041 -7.37749 -15.6883 33.2942 -15.6883 -23.0018 GPRESSAVG: 46017500 -35.9589 -40.3494 33.0429 -35.6089 -9.22753 -17.7308 33.5103 -16.4241 -23.1535 TIMING: 46017500 CPU: 43008.3, 0.00834047/step Wall: 43008.3, 0.00834047/step, 9.22664 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46017500 1853.4363 10347.2488 6849.0300 77.6724 -67734.3234 -715.9887 0.0000 0.0000 21941.5914 -27381.3332 310.0677 -49322.9246 -27201.7079 308.3313 -419.5102 -426.6805 311359.4676 -22.4232 -22.7800 LDB: ============= START OF LOAD BALANCING ============== 43013.8 LDB: ============== END OF LOAD BALANCING =============== 43013.8 LDB: =============== DONE WITH MIGRATION ================ 43013.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43014.1 LDB: Largest compute 3186 load 0.041160 is 13.9% of average load 0.296617 LDB: Average compute 0.010200 is 3.4% of average load 0.296617 LDB: TIME 43014.2 LOAD: AVG 0.296617 MAX 0.318332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43014.2 LOAD: AVG 0.296617 MAX 0.318332 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43014.2 LOAD: AVG 0.296617 MAX 0.312832 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43014.2 LDB: =============== DONE WITH MIGRATION ================ 43014.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46018000 546.014 49.7342 277.216 49.7342 151.481 -169.988 277.216 -169.988 346.115 GPRESSURE: 46018000 682.227 -75.1677 217.928 23.0077 73.7012 -105.6 102.635 -266.108 345.221 PRESSAVG: 46018000 -51.0975 -11.0724 -33.6272 -11.0724 33.0629 35.8867 -33.6272 35.8867 11.2334 GPRESSAVG: 46018000 -48.9976 -12.4425 -33.0726 -13.9946 33.0003 36.3503 -35.0146 32.711 11.8935 TIMING: 46018000 CPU: 43012.4, 0.00835066/step Wall: 43012.4, 0.00835066/step, 9.23676 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46018000 1862.2126 10401.2349 6859.9950 88.4064 -68159.1950 -397.8003 0.0000 0.0000 22089.2116 -27255.9348 312.1538 -49345.1464 -27075.8968 309.7098 347.8702 367.0498 309666.9874 -2.2671 -1.3679 PRESSURE: 46018500 -122.087 -60.7872 22.706 -60.7872 -50.2395 164.969 22.706 164.969 -14.3204 GPRESSURE: 46018500 -81.0098 -88.8409 105.667 4.24819 -2.76516 185.804 34.3259 294.086 -56.8549 PRESSAVG: 46018500 6.43284 -2.70091 31.8656 -2.70091 54.747 83.8058 31.8656 83.8058 7.35116 GPRESSAVG: 46018500 5.35964 -1.85505 30.8272 -2.82792 55.15 84.1638 33.2157 85.6415 6.58074 TIMING: 46018500 CPU: 43016.6, 0.00840125/step Wall: 43016.6, 0.00840125/step, 9.29155 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46018500 1848.1853 10291.2918 6817.7655 86.6458 -67729.8503 -663.2864 0.0000 0.0000 21972.7480 -27376.5003 310.5080 -49349.2483 -27212.4491 310.1730 -62.2155 -46.8766 310572.6478 22.8437 22.3635 PRESSURE: 46019000 -138.166 186.515 282.866 186.515 19.779 -69.929 282.866 -69.929 345.178 GPRESSURE: 46019000 -115.143 240.618 179.779 250.743 19.2468 104.836 234.054 -131.382 401.983 PRESSAVG: 46019000 3.00209 -17.037 53.0753 -17.037 -23.0564 0.591121 53.0753 0.591121 6.91866 GPRESSAVG: 46019000 2.01103 -17.7786 51.846 -17.4531 -21.9864 0.39534 55.9081 -0.539159 6.8038 TIMING: 46019000 CPU: 43020.8, 0.00836712/step Wall: 43020.8, 0.00836712/step, 9.25264 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46019000 1822.8617 10402.8262 6846.0372 79.5581 -67853.1859 -567.7267 0.0000 0.0000 21875.2104 -27394.4189 309.1296 -49269.6293 -27221.5424 309.5861 75.5967 102.0290 310080.1939 -4.3785 -4.3905 PRESSURE: 46019500 171.202 -236.118 -254.893 -236.118 810.327 -233.56 -254.893 -233.56 -21.7078 GPRESSURE: 46019500 240.312 -261.387 -168.2 -328.134 729.691 -124.953 -46.8434 26.9255 73.4734 PRESSAVG: 46019500 32.3528 10.0757 21.1758 10.0757 -2.96831 -19.7211 21.1758 -19.7211 7.23751 GPRESSAVG: 46019500 31.0738 9.79454 23.1031 10.3675 -1.15807 -19.9672 19.9219 -18.3542 6.46693 TIMING: 46019500 CPU: 43025, 0.00836568/step Wall: 43025, 0.00836568/step, 9.24989 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46019500 1840.1313 10373.1008 6804.0011 77.6211 -67843.8123 -625.6314 0.0000 0.0000 22000.6655 -27373.9239 310.9025 -49374.5894 -27203.1608 310.2741 319.9405 347.8257 309366.3035 12.2073 12.1276 LDB: ============= START OF LOAD BALANCING ============== 43027.2 LDB: ============== END OF LOAD BALANCING =============== 43027.2 LDB: =============== DONE WITH MIGRATION ================ 43027.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43027.6 LDB: Largest compute 952 load 0.039713 is 13.3% of average load 0.298491 LDB: Average compute 0.010263 is 3.4% of average load 0.298491 LDB: TIME 43027.6 LOAD: AVG 0.298491 MAX 0.322109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43027.6 LOAD: AVG 0.298491 MAX 0.322109 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43027.6 LOAD: AVG 0.298491 MAX 0.314607 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43027.6 LDB: =============== DONE WITH MIGRATION ================ 43027.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46020000 WRITING COORDINATES TO RESTART FILE AT STEP 46020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46020000 -165.806 -62.5192 -589.899 -62.5192 147.188 -293.24 -589.899 -293.24 -19.618 GPRESSURE: 46020000 -16.8196 15.1156 -543.757 45.3854 256.646 -313.201 -454.192 -299.32 -233.504 PRESSAVG: 46020000 77.8192 4.27639 75.8526 4.27639 -47.247 -91.1623 75.8526 -91.1623 16.0684 GPRESSAVG: 46020000 76.1272 1.72604 74.1414 5.78301 -49.2458 -90.8039 76.2002 -89.2301 17.0531 TIMING: 46020000 CPU: 43029.2, 0.00837535/step Wall: 43029.2, 0.00837535/step, 9.25942 hours remaining, 3851.804688 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: 46020000 1925.4972 10220.1271 6866.7051 85.1780 -67728.8166 -656.1742 0.0000 0.0000 21920.9492 -27366.5342 309.7760 -49287.4834 -27196.2526 309.5310 -12.7454 2.1075 310317.7258 15.5468 14.6448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46020000 PRESSURE: 46020500 -88.0289 48.4823 -78.0587 48.4823 194.028 -377.444 -78.0587 -377.444 360.21 GPRESSURE: 46020500 24.4342 36.7422 -81.1887 66.5629 247.979 -354.732 2.61855 -235.922 256.34 PRESSAVG: 46020500 21.4974 -3.51248 75.2076 -3.51248 -22.6925 -11.0001 75.2076 -11.0001 6.17425 GPRESSAVG: 46020500 21.5768 -5.21981 75.7855 -5.53138 -22.1084 -12.3904 76.2017 -9.89539 5.73016 TIMING: 46020500 CPU: 43033.4, 0.00839929/step Wall: 43033.4, 0.00839929/step, 9.28472 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46020500 1866.1478 10237.5471 6869.0363 73.0118 -67803.2785 -500.4969 0.0000 0.0000 21978.5675 -27279.4649 310.5902 -49258.0324 -27112.0255 309.7383 155.4030 176.2512 310543.6147 1.6597 1.7329 PRESSURE: 46021000 210.74 147.16 76.5067 147.16 16.663 81.7156 76.5067 81.7156 -448.264 GPRESSURE: 46021000 232.359 279.625 97.2966 265.553 -17.9455 116.074 104.79 -157.923 -414.33 PRESSAVG: 46021000 -19.5749 19.7286 -19.4416 19.7286 25.3593 64.2689 -19.4416 64.2689 -23.7979 GPRESSAVG: 46021000 -18.1507 23.4275 -18.1637 17.3538 24.9592 63.7013 -19.4291 63.017 -23.2125 TIMING: 46021000 CPU: 43037.6, 0.0083383/step Wall: 43037.6, 0.00833831/step, 9.21614 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46021000 1864.7383 10275.7919 6891.0473 79.0344 -67951.0482 -497.3903 0.0000 0.0000 21908.3276 -27429.4989 309.5976 -49337.8266 -27254.9049 309.9879 -73.6201 -66.6389 311771.7335 -6.0045 -5.4680 LDB: ============= START OF LOAD BALANCING ============== 43040.6 LDB: ============== END OF LOAD BALANCING =============== 43040.6 LDB: =============== DONE WITH MIGRATION ================ 43040.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43041 LDB: Largest compute 3186 load 0.040768 is 13.8% of average load 0.295956 LDB: Average compute 0.010197 is 3.4% of average load 0.295956 LDB: TIME 43041 LOAD: AVG 0.295956 MAX 0.321322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43041 LOAD: AVG 0.295956 MAX 0.321322 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43041 LOAD: AVG 0.295956 MAX 0.312137 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43041 LDB: =============== DONE WITH MIGRATION ================ 43041 Info: useSync: 1 useProxySync: 0 PRESSURE: 46021500 -351.574 150.364 95.9116 150.364 -690.749 -110.603 95.9116 -110.603 -5.00453 GPRESSURE: 46021500 -371.482 55.1146 62.5594 19.0729 -624.252 -88.6347 91.7594 -36.9223 -68.4689 PRESSAVG: 46021500 48.2957 76.4728 -0.725419 76.4728 -74.495 -22.2059 -0.725419 -22.2059 15.1736 GPRESSAVG: 46021500 46.7638 74.3443 0.682122 77.155 -73.8532 -21.6254 -0.282695 -21.7821 15.9875 TIMING: 46021500 CPU: 43041.8, 0.00839218/step Wall: 43041.8, 0.00839218/step, 9.27452 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46021500 1835.7979 10449.6460 6878.1304 85.0737 -67493.9200 -798.6846 0.0000 0.0000 22030.9315 -27013.0250 311.3302 -49043.9565 -26834.0625 310.4827 -349.1089 -354.7342 311906.9142 -3.6752 -3.7006 PRESSURE: 46022000 203.471 -522.887 172.124 -522.887 164.201 -117.97 172.124 -117.97 289.659 GPRESSURE: 46022000 301.892 -405.489 98.0098 -458.431 183.25 -204.555 176.314 34.3536 135.637 PRESSAVG: 46022000 64.2073 8.56246 -24.1216 8.56246 -35.402 -14.0064 -24.1216 -14.0064 17.6559 GPRESSAVG: 46022000 64.8327 11.5907 -23.8576 10.6023 -36.3782 -12.9067 -23.6086 -15.1272 18.4655 TIMING: 46022000 CPU: 43045.9, 0.00836235/step Wall: 43045.9, 0.00836235/step, 9.24039 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46022000 1869.9700 10369.2971 6886.9869 85.9371 -67824.6460 -465.7443 0.0000 0.0000 21946.3421 -27131.8571 310.1348 -49078.1992 -26955.4633 310.7607 219.1104 206.9263 311590.7884 15.4871 15.6400 PRESSURE: 46022500 -122.497 -196.531 385.081 -196.531 -5.83428 -128.816 385.081 -128.816 -318.721 GPRESSURE: 46022500 -25.8867 -142.614 462.601 -273.795 -48.7391 12.9162 483.824 -122.897 -311.108 PRESSAVG: 46022500 32.1896 0.0816252 -0.905602 0.0816252 -42.5072 40.7783 -0.905602 40.7783 31.2641 GPRESSAVG: 46022500 30.411 -0.0664723 -1.00249 -1.0386 -40.6846 41.3558 -0.729497 41.9858 30.7053 TIMING: 46022500 CPU: 43050.1, 0.00838183/step Wall: 43050.1, 0.00838183/step, 9.26076 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46022500 1829.3872 10273.1524 6850.8130 77.7037 -67867.7534 -671.2682 0.0000 0.0000 21925.0735 -27582.8918 309.8343 -49507.9653 -27408.6988 310.4619 -149.0176 -128.5779 310519.6607 6.9822 6.8106 LDB: ============= START OF LOAD BALANCING ============== 43054.1 LDB: ============== END OF LOAD BALANCING =============== 43054.1 LDB: =============== DONE WITH MIGRATION ================ 43054.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43054.4 LDB: Largest compute 952 load 0.039282 is 13.2% of average load 0.296722 LDB: Average compute 0.010237 is 3.5% of average load 0.296722 LDB: TIME 43054.4 LOAD: AVG 0.296722 MAX 0.324939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43054.4 LOAD: AVG 0.296722 MAX 0.324939 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43054.4 LOAD: AVG 0.296722 MAX 0.312351 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43054.4 LDB: =============== DONE WITH MIGRATION ================ 43054.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46023000 -165.001 1.43956 264.749 1.43956 -370.966 9.86359 264.749 9.86359 343.64 GPRESSURE: 46023000 -265.941 89.7804 320.519 -47.6759 -230.886 205.798 173.103 -71.5368 399.202 PRESSAVG: 46023000 23.5342 -9.34695 -3.77436 -9.34695 -28.0508 -24.4021 -3.77436 -24.4021 31.5505 GPRESSAVG: 46023000 20.998 -9.89055 -3.62265 -6.27666 -28.9587 -24.4183 -5.34634 -24.9762 31.1019 TIMING: 46023000 CPU: 43054.4, 0.0084811/step Wall: 43054.4, 0.0084811/step, 9.36926 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46023000 1840.2624 10292.4682 6833.0317 77.5518 -67665.0573 -759.5774 0.0000 0.0000 21826.9688 -27554.3518 308.4479 -49381.3206 -27381.2934 309.0561 -64.1089 -32.5416 311110.6185 9.0113 7.7137 PRESSURE: 46023500 411.304 -319.245 296.315 -319.245 365.229 -243.461 296.315 -243.461 1015.17 GPRESSURE: 46023500 332.538 -122.881 251.22 -331.643 640.954 -196.41 147.581 -48.4757 1011.74 PRESSAVG: 46023500 1.46783 14.9761 -14.8641 14.9761 53.9522 26.652 -14.8641 26.652 -35.5297 GPRESSAVG: 46023500 0.911238 11.7145 -14.8477 16.3078 54.8128 26.3118 -12.6428 27.0321 -36.6439 TIMING: 46023500 CPU: 43058.6, 0.00841333/step Wall: 43058.6, 0.00841333/step, 9.29322 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46023500 1848.7123 10415.0103 6811.8548 81.9435 -68117.2912 -427.5886 0.0000 0.0000 22011.0403 -27376.3187 311.0491 -49387.3590 -27202.5861 310.2254 597.2355 661.7450 310046.1708 6.6301 6.3600 PRESSURE: 46024000 53.3715 14.9411 -26.9419 14.9411 194.027 -358.141 -26.9419 -358.141 -51.3167 GPRESSURE: 46024000 -41.0214 -1.30541 18.7292 -171.429 376.68 -280.743 -21.2359 -205.605 -88.5854 PRESSAVG: 46024000 0.721231 48.019 25.4061 48.019 18.9126 -12.9217 25.4061 -12.9217 -19.6884 GPRESSAVG: 46024000 1.98989 49.1526 25.6801 46.0437 19.5799 -12.7878 24.3443 -13.1914 -20.0924 TIMING: 46024000 CPU: 43062.8, 0.00840237/step Wall: 43062.8, 0.00840237/step, 9.27995 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46024000 1884.9687 10365.3967 6883.6478 76.6753 -68246.2899 -399.3807 0.0000 0.0000 22124.3197 -27310.6624 312.6499 -49434.9821 -27149.0771 310.0976 65.3605 82.3579 309878.8319 -0.0182 0.4925 LDB: ============= START OF LOAD BALANCING ============== 43067.5 LDB: ============== END OF LOAD BALANCING =============== 43067.5 LDB: =============== DONE WITH MIGRATION ================ 43067.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43067.9 LDB: Largest compute 1378 load 0.038134 is 12.8% of average load 0.298419 LDB: Average compute 0.010263 is 3.4% of average load 0.298419 LDB: TIME 43067.9 LOAD: AVG 0.298419 MAX 0.32228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43067.9 LOAD: AVG 0.298419 MAX 0.32228 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43067.9 LOAD: AVG 0.298419 MAX 0.314686 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43067.9 LDB: =============== DONE WITH MIGRATION ================ 43067.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46024500 -498.479 453.418 -109.683 453.418 295.625 283.734 -109.683 283.734 -263.76 GPRESSURE: 46024500 -440.029 494.299 -160.595 225.725 131.917 297.907 -194.434 294.504 -149.238 PRESSAVG: 46024500 -10.5828 23.891 -35.6875 23.891 38.5473 26.1167 -35.6875 26.1167 10.0745 GPRESSAVG: 46024500 -10.8972 20.0342 -35.9821 22.7655 38.0397 27.1229 -35.0783 26.3847 10.585 TIMING: 46024500 CPU: 43067, 0.00842837/step Wall: 43067, 0.00842837/step, 9.30749 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46024500 1912.0572 10225.6842 6875.7262 78.1010 -68067.2374 -556.0242 0.0000 0.0000 22041.9435 -27489.7496 311.4858 -49531.6931 -27309.6105 310.6567 -155.5381 -152.4499 308721.8415 12.6797 12.5758 WRITING COORDINATES TO DCD FILE AT STEP 46025000 WRITING COORDINATES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46025000 113.686 173.008 115.001 173.008 25.9254 -232.178 115.001 -232.178 -282.657 GPRESSURE: 46025000 220.444 86.3225 70.5855 206.297 -155.224 -285.876 154.639 -299.626 -56.2348 PRESSAVG: 46025000 -4.92627 14.6398 24.0382 14.6398 55.5998 -32.0079 24.0382 -32.0079 38.4128 GPRESSAVG: 46025000 -6.19845 14.6403 25.0391 14.0919 54.3137 -31.8096 26.5739 -32.2481 37.0091 TIMING: 46025000 CPU: 43071.2, 0.00851602/step Wall: 43071.2, 0.00851602/step, 9.40311 hours remaining, 3851.804688 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: 46025000 1828.4970 10215.8844 6865.6797 91.7189 -68055.6180 -452.6404 0.0000 0.0000 22005.4721 -27501.0061 310.9704 -49506.4783 -27324.4886 310.5676 -47.6820 2.9950 310783.2501 29.6955 28.3748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46025000 PRESSURE: 46025500 -518.376 22.7284 132.475 22.7284 432.544 159.956 132.475 159.956 38.1085 GPRESSURE: 46025500 -470.001 57.525 107.175 -115.743 278.717 159.248 2.9932 53.6466 175.967 PRESSAVG: 46025500 -9.27203 27.787 -40.2597 27.787 -34.6707 -10.4806 -40.2597 -10.4806 2.99297 GPRESSAVG: 46025500 -10.6539 23.8365 -40.7363 28.4025 -36.0874 -13.1014 -42.1113 -8.83441 5.21085 TIMING: 46025500 CPU: 43075.5, 0.00854695/step Wall: 43075.5, 0.00854696/step, 9.43608 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46025500 1836.2143 10199.0156 6824.7770 80.3229 -68037.6902 -616.4742 0.0000 0.0000 21850.4801 -27863.3544 308.7802 -49713.8345 -27687.6507 307.7558 -15.9080 -5.1059 309214.5026 -13.6499 -13.8435 LDB: ============= START OF LOAD BALANCING ============== 43081.2 LDB: ============== END OF LOAD BALANCING =============== 43081.2 LDB: =============== DONE WITH MIGRATION ================ 43081.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43081.5 LDB: Largest compute 134 load 0.040453 is 13.6% of average load 0.297747 LDB: Average compute 0.010251 is 3.4% of average load 0.297747 LDB: TIME 43081.5 LOAD: AVG 0.297747 MAX 0.323251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43081.5 LOAD: AVG 0.297747 MAX 0.323251 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43081.5 LOAD: AVG 0.297747 MAX 0.313913 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43081.5 LDB: =============== DONE WITH MIGRATION ================ 43081.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46026000 -293.969 -122.801 -3.76292 -122.801 166.277 -232.058 -3.76292 -232.058 50.7537 GPRESSURE: 46026000 -109.992 23.5077 93.5946 -83.8471 76.4792 -28.1023 -5.44557 -446.937 29.4382 PRESSAVG: 46026000 2.8036 51.393 22.0637 51.393 -16.9169 -28.1901 22.0637 -28.1901 -2.04836 GPRESSAVG: 46026000 2.77582 51.5011 20.7113 51.9866 -18.8961 -27.2783 23.0621 -28.1772 -0.526645 TIMING: 46026000 CPU: 43079.8, 0.00858325/step Wall: 43079.8, 0.00858325/step, 9.47496 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46026000 1889.4202 10268.8051 6829.5330 75.9283 -67761.1450 -580.3809 0.0000 0.0000 21842.5614 -27435.2777 308.6683 -49277.8391 -27256.6478 307.2829 -25.6459 -1.3582 310340.8788 -5.3872 -5.5490 PRESSURE: 46026500 -413.269 88.1355 376.35 88.1355 -584.627 -130.285 376.35 -130.285 -665.839 GPRESSURE: 46026500 -411.134 168.098 216.012 158.406 -644.68 -392.802 206.932 -251.081 -588.352 PRESSAVG: 46026500 -26.7259 39.5956 -7.15395 39.5956 37.3561 25.949 -7.15395 25.949 1.12079 GPRESSAVG: 46026500 -27.8208 41.7693 -7.18553 38.8197 37.0463 26.7017 -6.63743 25.2063 2.93867 TIMING: 46026500 CPU: 43084, 0.00844096/step Wall: 43084, 0.00844096/step, 9.31671 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46026500 1924.9840 10461.0452 6872.9187 78.7675 -67721.2156 -778.1028 0.0000 0.0000 22034.5535 -27127.0494 311.3814 -49161.6029 -26958.4199 311.1041 -554.5784 -548.0553 310603.2483 3.9170 4.0547 PRESSURE: 46027000 -134.671 59.4298 -6.32858 59.4298 394.396 139.444 -6.32858 139.444 -173.676 GPRESSURE: 46027000 -99.7134 57.1894 -100.398 100.139 400.168 58.1449 -218.05 240.097 -91.3896 PRESSAVG: 46027000 -36.6298 4.40104 -10.8957 4.40104 46.9129 72.4567 -10.8957 72.4567 10.4755 GPRESSAVG: 46027000 -36.4755 4.37075 -10.6419 4.53399 48.915 70.591 -11.351 70.4755 8.49131 TIMING: 46027000 CPU: 43088.3, 0.00853073/step Wall: 43088.3, 0.00853073/step, 9.41461 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46027000 1892.4450 10456.1605 6801.9681 81.6370 -67857.2593 -611.6615 0.0000 0.0000 22029.7479 -27206.9623 311.3135 -49236.7102 -27032.7442 311.9043 28.6830 69.6883 310242.2170 6.9195 6.9769 PRESSURE: 46027500 -38.9407 -129.316 -115.555 -129.316 30.0576 142.721 -115.555 142.721 267.158 GPRESSURE: 46027500 132.39 -222.786 -97.6288 -173.361 62.962 245.998 -213.52 188.444 130.075 PRESSAVG: 46027500 -67.5684 75.8282 -30.7561 75.8282 39.5019 58.6051 -30.7561 58.6051 8.93285 GPRESSAVG: 46027500 -68.0018 75.2414 -29.7551 74.5299 39.9903 57.9517 -30.9856 58.522 11.4874 TIMING: 46027500 CPU: 43092.5, 0.0084689/step Wall: 43092.5, 0.0084689/step, 9.3452 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46027500 1863.8528 10450.9086 6895.5363 74.4299 -67540.1069 -659.6120 0.0000 0.0000 22055.9176 -26859.0738 311.6833 -48914.9914 -26689.8046 312.0724 86.0917 108.4758 310417.6353 -6.3779 -5.5080 LDB: ============= START OF LOAD BALANCING ============== 43094.8 LDB: ============== END OF LOAD BALANCING =============== 43094.8 LDB: =============== DONE WITH MIGRATION ================ 43094.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43095.1 LDB: Largest compute 134 load 0.041156 is 13.9% of average load 0.296956 LDB: Average compute 0.010228 is 3.4% of average load 0.296956 LDB: TIME 43095.1 LOAD: AVG 0.296956 MAX 0.324572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43095.1 LOAD: AVG 0.296956 MAX 0.324572 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43095.1 LOAD: AVG 0.296956 MAX 0.312585 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43095.1 LDB: =============== DONE WITH MIGRATION ================ 43095.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46028000 -299.553 286.016 57.4044 286.016 -274.831 182.878 57.4044 182.878 188.066 GPRESSURE: 46028000 -54.9134 225.479 -123.208 143.728 -303.345 133.443 217.017 280.197 15.4177 PRESSAVG: 46028000 -21.2455 29.8622 -64.3203 29.8622 21.1985 65.358 -64.3203 65.358 0.201045 GPRESSAVG: 46028000 -20.258 28.6733 -65.8921 29.8493 22.069 65.6392 -62.4845 65.0145 2.38641 TIMING: 46028000 CPU: 43096.8, 0.00857766/step Wall: 43096.8, 0.00857766/step, 9.46402 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46028000 1878.5711 10243.6162 6828.1784 86.1403 -67632.4890 -554.5988 0.0000 0.0000 21870.3661 -27280.2156 309.0612 -49150.5817 -27108.8246 311.3791 -128.7729 -114.2802 310487.1872 0.0514 1.3991 PRESSURE: 46028500 -222.824 75.3646 168.491 75.3646 -276.923 -291.669 168.491 -291.669 -43.5246 GPRESSURE: 46028500 -232.225 184.942 225.888 7.83324 -281.252 -178.992 176.748 -370.626 16.9153 PRESSAVG: 46028500 -16.9174 -40.1207 -53.5226 -40.1207 -31.6052 46.4932 -53.5226 46.4932 -8.77785 GPRESSAVG: 46028500 -15.8643 -38.7308 -51.5958 -40.3839 -30.5547 46.8979 -53.2682 45.5056 -8.80937 TIMING: 46028500 CPU: 43101.1, 0.00851765/step Wall: 43101.1, 0.00851765/step, 9.39662 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46028500 1872.4039 10382.3180 6811.6921 78.3627 -67872.7741 -568.2007 0.0000 0.0000 22101.4199 -27194.7781 312.3263 -49296.1980 -27035.6687 309.9912 -181.0905 -165.5208 311703.6353 -19.1002 -18.4094 PRESSURE: 46029000 -373.136 220.094 -210.983 220.094 150.784 398.589 -210.983 398.589 120.537 GPRESSURE: 46029000 -367.351 180.948 -158.261 -48.6492 112.363 430.43 -44.7055 167.279 164.653 PRESSAVG: 46029000 30.9502 47.9301 17.8646 47.9301 23.4607 29.0964 17.8646 29.0964 -9.41176 GPRESSAVG: 46029000 31.6495 48.5247 18.7722 46.7678 23.0749 29.9793 17.3744 27.0213 -9.34114 TIMING: 46029000 CPU: 43105.4, 0.00854974/step Wall: 43105.4, 0.00854974/step, 9.43084 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46029000 1898.3398 10425.7018 6846.5268 83.5015 -67713.3157 -718.4585 0.0000 0.0000 22086.0747 -27091.6296 312.1095 -49177.7042 -26912.0182 311.3831 -33.9383 -30.1118 311824.9910 14.9997 15.1278 LDB: ============= START OF LOAD BALANCING ============== 43108.4 LDB: ============== END OF LOAD BALANCING =============== 43108.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43108.4 LDB: ============= START OF LOAD BALANCING ============== 43108.8 LDB: Largest compute 952 load 0.038080 is 12.9% of average load 0.296009 LDB: Average compute 0.010165 is 3.4% of average load 0.296009 LDB: TIME 43108.8 LOAD: AVG 0.296009 MAX 0.319502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43108.8 LOAD: AVG 0.296009 MAX 0.319502 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43108.8 LOAD: AVG 0.296009 MAX 0.311775 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43108.8 LDB: =============== DONE WITH MIGRATION ================ 43108.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46029500 -694.134 287.903 328.285 287.903 -235.546 -206.806 328.285 -206.806 -135.386 GPRESSURE: 46029500 -595.688 125.335 319.815 145.769 -235.145 -49.0066 230.075 -296.377 -219.953 PRESSAVG: 46029500 -62.305 -44.4813 -8.6618 -44.4813 61.271 13.5607 -8.6618 13.5607 -28.963 GPRESSAVG: 46029500 -61.2255 -45.0315 -8.7595 -43.6998 62.9568 11.6875 -5.26433 17.1958 -29.2198 TIMING: 46029500 CPU: 43109.6, 0.00845541/step Wall: 43109.6, 0.00845541/step, 9.32562 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46029500 1855.1318 10415.1459 6825.4305 82.4047 -67192.8759 -1033.3571 0.0000 0.0000 22079.9575 -26968.1625 312.0230 -49048.1200 -26789.1003 310.8821 -355.0218 -350.2621 311463.0947 -9.9990 -9.1628 WRITING COORDINATES TO DCD FILE AT STEP 46030000 WRITING COORDINATES TO RESTART FILE AT STEP 46030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46030000 258.53 -23.1458 420.182 -23.1458 554.704 -268.971 420.182 -268.971 -197.176 GPRESSURE: 46030000 204.719 -37.8969 302.428 84.2312 573.311 -223.977 512.883 -355.593 -147.714 PRESSAVG: 46030000 -78.2993 21.8992 2.61402 21.8992 25.6352 20.6221 2.61402 20.6221 27.5978 GPRESSAVG: 46030000 -79.6015 22.9069 2.68294 20.1066 26.443 21.79 1.25362 21.4042 29.0906 TIMING: 46030000 CPU: 43113.8, 0.00847615/step Wall: 43113.8, 0.00847615/step, 9.34731 hours remaining, 3851.804688 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: 46030000 1826.2301 10260.8807 6846.3760 86.2953 -67717.2034 -629.3857 0.0000 0.0000 22040.4113 -27286.3957 311.4642 -49326.8069 -27119.1819 310.5910 205.3526 210.1053 311573.9096 -8.3554 -8.0227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46030000 PRESSURE: 46030500 87.4282 251.297 -53.0669 251.297 270.843 221.231 -53.0669 221.231 252.637 GPRESSURE: 46030500 -77.544 228.585 -28.6189 234.098 404.731 98.8795 -205.131 67.8543 348.631 PRESSAVG: 46030500 -46.2663 17.1572 67.2194 17.1572 41.0142 28.5034 67.2194 28.5034 11.8524 GPRESSAVG: 46030500 -44.3691 16.9657 68.6068 15.8153 43.065 26.7565 66.2459 27.5781 10.6979 TIMING: 46030500 CPU: 43118, 0.00838684/step Wall: 43118, 0.00838684/step, 9.24765 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46030500 1865.4412 10380.6756 6857.7647 95.7712 -67812.2803 -473.2364 0.0000 0.0000 21911.5759 -27174.2881 309.6435 -49085.8640 -27007.3977 310.7961 203.6360 225.2726 309861.9034 2.2001 3.1312 LDB: ============= START OF LOAD BALANCING ============== 43121.9 LDB: ============== END OF LOAD BALANCING =============== 43121.9 LDB: =============== DONE WITH MIGRATION ================ 43121.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43122.3 LDB: Largest compute 952 load 0.039541 is 13.3% of average load 0.297692 LDB: Average compute 0.010226 is 3.4% of average load 0.297692 LDB: TIME 43122.3 LOAD: AVG 0.297692 MAX 0.327984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43122.3 LOAD: AVG 0.297692 MAX 0.327984 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43122.3 LOAD: AVG 0.297692 MAX 0.313948 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43122.3 LDB: =============== DONE WITH MIGRATION ================ 43122.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46031000 -437.407 -241.816 28.195 -241.816 -72.8917 355.918 28.195 355.918 13.7204 GPRESSURE: 46031000 -368.961 -113.373 -146.268 -234.139 -94.1209 227.438 317.167 233.7 78.1084 PRESSAVG: 46031000 -35.5861 26.4478 14.7816 26.4478 35.253 43.695 14.7816 43.695 -7.80342 GPRESSAVG: 46031000 -34.6025 26.9071 15.5694 26.2574 36.8933 43.2131 15.1412 42.7394 -8.18137 TIMING: 46031000 CPU: 43122.2, 0.00840118/step Wall: 43122.2, 0.00840119/step, 9.26231 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46031000 1900.6622 10143.9333 6880.4381 84.3292 -67777.5355 -564.9747 0.0000 0.0000 21866.5987 -27466.5488 309.0079 -49333.1474 -27307.3180 309.2803 -165.5260 -128.3244 309929.1763 -2.7122 -1.9635 PRESSURE: 46031500 -549.32 288.823 -101.659 288.823 -690.893 -375.888 -101.659 -375.888 400.559 GPRESSURE: 46031500 -503.332 321.596 -127.082 204.262 -631.103 -209.429 -178.04 -383.065 373.401 PRESSAVG: 46031500 1.12779 14.4707 -12.7068 14.4707 23.6459 44.7948 -12.7068 44.7948 -8.8769 GPRESSAVG: 46031500 1.28778 13.7195 -14.7449 14.9635 22.7142 45.6882 -13.297 44.5456 -10.0198 TIMING: 46031500 CPU: 43126.4, 0.00840014/step Wall: 43126.4, 0.00840014/step, 9.25999 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46031500 1922.3508 10392.7888 6794.3549 85.8515 -67591.4401 -842.8764 0.0000 0.0000 21844.0140 -27394.9565 308.6888 -49238.9705 -27223.6023 310.1163 -279.8850 -253.6778 308935.8315 5.2989 4.6607 PRESSURE: 46032000 -356.845 -439.816 -209.105 -439.816 -175.932 557.576 -209.105 557.576 -25.1523 GPRESSURE: 46032000 -229.631 -453.959 -234.218 -319.849 -251.886 477.352 -29.1843 646.124 -22.1994 PRESSAVG: 46032000 -80.5599 -41.0583 -0.610844 -41.0583 27.6097 81.8053 -0.610844 81.8053 11.377 GPRESSAVG: 46032000 -80.2048 -42.5433 -0.105622 -40.0187 28.8783 81.7408 0.893189 84.5804 13.2944 TIMING: 46032000 CPU: 43130.6, 0.00836382/step Wall: 43130.6, 0.00836382/step, 9.21879 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46032000 1872.7013 10253.6070 6891.8757 79.5552 -67832.8516 -679.8128 0.0000 0.0000 21761.0877 -27653.8376 307.5169 -49414.9253 -27485.6271 309.1672 -185.9765 -167.9054 310923.5057 -13.8578 -12.6773 LDB: ============= START OF LOAD BALANCING ============== 43135.3 LDB: ============== END OF LOAD BALANCING =============== 43135.3 LDB: =============== DONE WITH MIGRATION ================ 43135.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43135.7 LDB: Largest compute 3186 load 0.038752 is 13.0% of average load 0.297685 LDB: Average compute 0.010219 is 3.4% of average load 0.297685 LDB: TIME 43135.7 LOAD: AVG 0.297685 MAX 0.32368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43135.7 LOAD: AVG 0.297685 MAX 0.32368 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43135.7 LOAD: AVG 0.297685 MAX 0.313927 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43135.7 LDB: =============== DONE WITH MIGRATION ================ 43135.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46032500 -190.798 165.081 220.641 165.081 -223.107 -1.06824 220.641 -1.06824 -178.826 GPRESSURE: 46032500 -158.261 265.862 333.247 109.527 -259.429 -22.1896 252.197 146.876 -130.908 PRESSAVG: 46032500 -53.2134 -6.58012 25.1156 -6.58012 -2.32291 75.3412 25.1156 75.3412 8.18591 GPRESSAVG: 46032500 -53.0804 -5.20278 25.614 -9.0328 -3.27853 74.7454 24.6485 74.853 8.31473 TIMING: 46032500 CPU: 43134.8, 0.0084245/step Wall: 43134.8, 0.0084245/step, 9.2845 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46032500 1852.3303 10377.8930 6846.2877 88.8617 -67551.7053 -752.5137 0.0000 0.0000 21787.3718 -27351.4746 307.8884 -49138.8464 -27180.6600 308.9205 -197.5772 -182.8662 310772.3416 -15.7835 -16.0147 PRESSURE: 46033000 49.0543 347.591 -98.5454 347.591 291.545 -26.7801 -98.5454 -26.7801 22.1715 GPRESSURE: 46033000 14.3099 351.365 -66.9748 384.729 230.882 -4.46684 -209.507 -62.0992 112.461 PRESSAVG: 46033000 -6.22338 40.6323 -54.2817 40.6323 -11.9095 30.96 -54.2817 30.96 -29.2638 GPRESSAVG: 46033000 -7.18285 39.6114 -54.4188 40.6849 -12.5871 31.32 -55.2843 30.1296 -28.3205 TIMING: 46033000 CPU: 43139, 0.00837079/step Wall: 43139, 0.00837079/step, 9.22415 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46033000 1892.4350 10330.3877 6877.0003 71.8471 -67843.9599 -694.3134 0.0000 0.0000 21911.8184 -27454.7847 309.6470 -49366.6031 -27291.1684 309.5148 120.9236 119.2175 310428.6484 -15.7989 -16.0302 PRESSURE: 46033500 -106.307 -217.568 -176.174 -217.568 -175.115 -242.575 -176.174 -242.575 629.842 GPRESSURE: 46033500 -22.7277 -144.849 -222.193 -49.7252 -1.54111 -325.816 47.2616 -187.136 444.917 PRESSAVG: 46033500 -23.4974 10.4698 28.2167 10.4698 24.758 68.4402 28.2167 68.4402 -5.85989 GPRESSAVG: 46033500 -24.0808 12.8411 29.1729 10.6791 24.9245 68.3681 28.2285 68.1746 -6.86382 TIMING: 46033500 CPU: 43143.2, 0.00835142/step Wall: 43143.2, 0.00835142/step, 9.20164 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46033500 1878.8343 10381.6071 6834.5973 81.5051 -68098.1219 -485.4588 0.0000 0.0000 21832.6731 -27574.3637 308.5285 -49407.0368 -27406.4157 309.7450 116.1398 140.2162 309570.1938 -1.5331 -2.0067 LDB: ============= START OF LOAD BALANCING ============== 43148.7 LDB: ============== END OF LOAD BALANCING =============== 43148.7 LDB: =============== DONE WITH MIGRATION ================ 43148.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43149.1 LDB: Largest compute 3186 load 0.038496 is 12.9% of average load 0.297680 LDB: Average compute 0.010234 is 3.4% of average load 0.297680 LDB: TIME 43149.1 LOAD: AVG 0.29768 MAX 0.321236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43149.1 LOAD: AVG 0.29768 MAX 0.321236 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43149.1 LOAD: AVG 0.29768 MAX 0.313255 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43149.1 LDB: =============== DONE WITH MIGRATION ================ 43149.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46034000 -434.868 308.769 -8.37756 308.769 -94.4468 191.279 -8.37756 191.279 -141.087 GPRESSURE: 46034000 -456.013 36.218 -47.2103 387.233 -113.222 190.26 58.9544 150.92 -33.9114 PRESSAVG: 46034000 -10.5692 14.4976 -25.1081 14.4976 -10.0048 -11.0601 -25.1081 -11.0601 27.7425 GPRESSAVG: 46034000 -11.2789 14.2047 -23.9711 15.176 -10.7198 -13.5263 -26.8075 -12.6851 30.3218 TIMING: 46034000 CPU: 43147.3, 0.00835587/step Wall: 43147.3, 0.00835587/step, 9.20539 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46034000 1895.5690 10234.6706 6846.8513 88.6758 -68060.8214 -510.9068 0.0000 0.0000 22071.6348 -27434.3267 311.9054 -49505.9616 -27265.9896 309.5629 -223.4673 -201.0487 309968.5654 2.3895 2.7744 PRESSURE: 46034500 233.781 140.525 87.6014 140.525 -90.1283 -98.2871 87.6014 -98.2871 169.093 GPRESSURE: 46034500 301.219 290.408 154.905 280.541 -93.1722 19.0679 -91.8017 -116.96 180.137 PRESSAVG: 46034500 -59.5242 -27.3465 -37.3713 -27.3465 50.4141 18.1649 -37.3713 18.1649 15.7562 GPRESSAVG: 46034500 -60.2585 -24.9419 -40.7322 -27.3591 53.1999 17.6829 -36.2488 17.6297 14.6914 TIMING: 46034500 CPU: 43151.5, 0.00837501/step Wall: 43151.5, 0.00837501/step, 9.22531 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46034500 1830.1143 10366.5213 6854.2196 85.2887 -68041.5460 -481.2530 0.0000 0.0000 22144.0942 -27242.5610 312.9294 -49386.6552 -27075.9691 309.7870 104.2486 129.3945 310682.0869 2.2154 2.5443 WRITING COORDINATES TO DCD FILE AT STEP 46035000 WRITING COORDINATES TO RESTART FILE AT STEP 46035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46035000 -492.539 418.098 357.898 418.098 -198.337 12.561 357.898 12.561 -84.3993 GPRESSURE: 46035000 -389.657 392.233 131.186 398.48 -119.617 15.7093 202.564 159.269 -156.794 PRESSAVG: 46035000 -27.9248 13.0487 -51.8664 13.0487 24.4785 65.2381 -51.8664 65.2381 1.93065 GPRESSAVG: 46035000 -26.623 12.1415 -52.4642 12.1768 24.3988 63.4439 -51.4094 65.223 2.10893 TIMING: 46035000 CPU: 43155.7, 0.00840141/step Wall: 43155.7, 0.00840141/step, 9.25322 hours remaining, 3851.804688 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: 46035000 1843.8957 10362.0118 6837.2918 85.1662 -67697.3345 -800.0598 0.0000 0.0000 22067.1463 -27301.8825 311.8420 -49369.0288 -27120.3763 310.4464 -258.4250 -222.0228 311511.4180 -0.5052 -0.0384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46035000 PRESSURE: 46035500 -230.656 -355.014 -99.93 -355.014 -608.154 -196.364 -99.93 -196.364 387.659 GPRESSURE: 46035500 -241.696 -222.815 -186.087 -253.846 -506.173 -157.364 15.6994 -126.77 367.967 PRESSAVG: 46035500 -28.7767 -5.37027 3.39229 -5.37027 -38.011 49.1018 3.39229 49.1018 30.0163 GPRESSAVG: 46035500 -28.3152 -3.5624 4.30461 -3.37929 -36.9231 48.8649 4.49997 49.3452 30.8346 TIMING: 46035500 CPU: 43159.9, 0.00836059/step Wall: 43159.9, 0.00836059/step, 9.2071 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46035500 1912.1813 10260.2238 6819.5434 85.2930 -67715.5841 -657.7475 0.0000 0.0000 21983.9778 -27312.1124 310.6667 -49296.0902 -27142.8371 309.4469 -150.3836 -126.6340 311707.5246 -12.2572 -11.4679 LDB: ============= START OF LOAD BALANCING ============== 43162.1 LDB: ============== END OF LOAD BALANCING =============== 43162.1 LDB: =============== DONE WITH MIGRATION ================ 43162.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43162.5 LDB: Largest compute 2941 load 0.037753 is 12.7% of average load 0.296778 LDB: Average compute 0.010192 is 3.4% of average load 0.296778 LDB: TIME 43162.5 LOAD: AVG 0.296778 MAX 0.31683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43162.5 LOAD: AVG 0.296778 MAX 0.31683 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43162.5 LOAD: AVG 0.296778 MAX 0.31305 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43162.5 LDB: =============== DONE WITH MIGRATION ================ 43162.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46036000 133.492 54.6899 105.577 54.6899 477.394 210.835 105.577 210.835 -52.0365 GPRESSURE: 46036000 53.81 83.0522 230.652 -39.8205 548.205 395.119 139.139 269.816 -8.60393 PRESSAVG: 46036000 -26.1199 -16.9409 -46.004 -16.9409 24.2161 19.2855 -46.004 19.2855 -20.754 GPRESSAVG: 46036000 -25.2556 -17.8765 -45.3043 -15.8617 23.517 19.9668 -44.7193 19.2524 -21.1724 TIMING: 46036000 CPU: 43164.1, 0.00835513/step Wall: 43164.1, 0.00835513/step, 9.19993 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46036000 1884.7505 10275.5348 6870.4714 75.3827 -67806.5768 -571.7298 0.0000 0.0000 21873.1028 -27399.0644 309.0999 -49272.1672 -27222.2920 309.3573 186.2830 197.8037 310524.7945 -7.5526 -7.6370 PRESSURE: 46036500 -33.227 33.4332 -223.921 33.4332 -539.576 -4.9375 -223.921 -4.9375 2.73427 GPRESSURE: 46036500 -114.285 118.535 -312.048 -131.624 -433.63 -296.143 -125.578 1.18672 -36.5369 PRESSAVG: 46036500 9.76666 -16.051 -31.097 -16.051 -6.74124 3.62862 -31.097 3.62862 5.36431 GPRESSAVG: 46036500 8.90156 -15.6822 -33.3322 -15.3747 -7.09797 5.505 -29.5642 3.63951 5.59849 TIMING: 46036500 CPU: 43168.3, 0.00833158/step Wall: 43168.3, 0.00833158/step, 9.17284 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46036500 1859.0880 10314.4823 6841.1978 73.0944 -67723.0331 -669.2140 0.0000 0.0000 21956.4059 -27347.9786 310.2771 -49304.3845 -27170.0846 309.5252 -190.0229 -194.8172 311417.5078 2.7966 2.4674 PRESSURE: 46037000 -170.77 -28.8663 151.185 -28.8663 0.410849 174.984 151.185 174.984 -268.494 GPRESSURE: 46037000 -190.675 -129.493 298.143 -22.026 30.0321 335.765 182.724 -111.333 -150.611 PRESSAVG: 46037000 -11.5925 -12.275 -18.0659 -12.275 39.6061 -84.0463 -18.0659 -84.0463 11.1997 GPRESSAVG: 46037000 -9.47333 -12.3205 -15.6295 -12.5287 38.4246 -85.4393 -18.0383 -84.2237 10.057 TIMING: 46037000 CPU: 43172.4, 0.00836665/step Wall: 43172.4, 0.00836665/step, 9.21029 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46037000 1865.6051 10308.9175 6835.8125 81.2837 -67919.2489 -516.6166 0.0000 0.0000 21801.1538 -27543.0928 308.0831 -49344.2466 -27364.5756 309.7795 -146.2845 -103.7511 310911.6001 13.0711 13.0028 LDB: ============= START OF LOAD BALANCING ============== 43175.5 LDB: ============== END OF LOAD BALANCING =============== 43175.5 LDB: =============== DONE WITH MIGRATION ================ 43175.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43175.9 LDB: Largest compute 1114 load 0.038050 is 12.8% of average load 0.297726 LDB: Average compute 0.010260 is 3.4% of average load 0.297726 LDB: TIME 43175.9 LOAD: AVG 0.297726 MAX 0.322765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43175.9 LOAD: AVG 0.297726 MAX 0.322765 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43175.9 LOAD: AVG 0.297726 MAX 0.313602 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43175.9 LDB: =============== DONE WITH MIGRATION ================ 43175.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46037500 -77.7273 -207.58 -13.6233 -207.58 712.192 -214.916 -13.6233 -214.916 121.612 GPRESSURE: 46037500 28.2365 -160.24 99.5329 -234.034 625.478 26.3357 -91.2969 -58.5633 160.588 PRESSAVG: 46037500 -11.0738 -4.00932 -32.7443 -4.00932 16.0866 -2.6737 -32.7443 -2.6737 -9.24452 GPRESSAVG: 46037500 -11.215 -4.70918 -32.7074 -4.66961 14.8283 -1.97635 -32.1467 -5.55677 -6.92953 TIMING: 46037500 CPU: 43176.7, 0.00846992/step Wall: 43176.7, 0.00846992/step, 9.32279 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46037500 1899.5889 10354.2195 6867.7258 89.3339 -68030.5742 -508.8355 0.0000 0.0000 21725.6399 -27602.9018 307.0160 -49328.5416 -27431.0118 309.5769 252.0253 271.4340 309135.5933 -1.4106 -1.1054 PRESSURE: 46038000 432.297 130.744 216.133 130.744 308.437 -136.032 216.133 -136.032 24.0443 GPRESSURE: 46038000 390.961 52.3203 75.2585 292.889 334.623 0.983743 95.8192 -120.13 123.168 PRESSAVG: 46038000 -5.23566 15.0292 -10.1463 15.0292 -19.604 -42.6354 -10.1463 -42.6354 36.9363 GPRESSAVG: 46038000 -6.13516 17.2678 -9.90206 15.5204 -19.6971 -43.1055 -13.3713 -42.6984 36.4862 TIMING: 46038000 CPU: 43180.9, 0.00844221/step Wall: 43180.9, 0.00844221/step, 9.29112 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46038000 1865.9549 10370.5354 6873.6714 78.9188 -67822.6940 -730.3891 0.0000 0.0000 21859.1202 -27504.8824 308.9023 -49364.0026 -27328.0505 309.0769 254.9263 282.9173 309741.0442 4.0322 3.5513 PRESSURE: 46038500 16.0353 -185.598 184.814 -185.598 -33.2998 256.192 184.814 256.192 268.187 GPRESSURE: 46038500 -110.092 -222.655 54.1171 -214.002 120.813 97.5318 189.886 299.06 247.595 PRESSAVG: 46038500 19.1791 16.4665 35.1409 16.4665 -6.77906 -8.53184 35.1409 -8.53184 -11.3342 GPRESSAVG: 46038500 19.5989 15.0396 34.3688 16.8291 -8.54404 -11.1982 34.3605 -8.36029 -13.1911 TIMING: 46038500 CPU: 43185.1, 0.00848153/step Wall: 43185.1, 0.00848152/step, 9.33321 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46038500 1824.0027 10348.3822 6832.5689 89.3178 -67893.6242 -526.6108 0.0000 0.0000 21943.4679 -27382.4955 310.0942 -49325.9634 -27218.1097 309.3476 83.6407 86.1053 309856.9059 0.3553 -0.7121 LDB: ============= START OF LOAD BALANCING ============== 43189.1 LDB: ============== END OF LOAD BALANCING =============== 43189.1 LDB: =============== DONE WITH MIGRATION ================ 43189.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43189.4 LDB: Largest compute 952 load 0.037934 is 12.7% of average load 0.298355 LDB: Average compute 0.010260 is 3.4% of average load 0.298355 LDB: TIME 43189.4 LOAD: AVG 0.298355 MAX 0.320755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43189.4 LOAD: AVG 0.298355 MAX 0.320755 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43189.4 LOAD: AVG 0.298355 MAX 0.314602 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43189.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43189.4 PRESSURE: 46039000 522.815 224.159 -195.873 224.159 1225.48 14.4142 -195.873 14.4142 22.5484 GPRESSURE: 46039000 637.675 184.358 -226.661 238.965 1062.78 86.9738 -231.67 27.6025 157.83 PRESSAVG: 46039000 38.1518 5.70074 -25.3049 5.70074 17.7398 -82.0709 -25.3049 -82.0709 15.3685 GPRESSAVG: 46039000 38.3151 6.41002 -25.4899 7.88377 17.7546 -78.5373 -23.4542 -80.7478 16.4295 TIMING: 46039000 CPU: 43189.4, 0.00843592/step Wall: 43189.4, 0.00843592/step, 9.28186 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46039000 1906.8534 10424.9708 6809.0695 75.0128 -67937.6443 -446.9157 0.0000 0.0000 21789.1024 -27379.5511 307.9128 -49168.6534 -27216.5312 310.4213 590.2815 619.4289 309350.2009 23.7534 24.1664 PRESSURE: 46039500 -249.342 -309.899 -67.6106 -309.899 69.3975 -156.129 -67.6106 -156.129 72.9103 GPRESSURE: 46039500 -149.6 -12.8398 -132.282 -156.089 -39.8899 -228.944 -116.595 -78.9614 100.957 PRESSAVG: 46039500 -34.9868 69.6426 -16.3199 69.6426 -36.7042 -33.4156 -16.3199 -33.4156 14.2435 GPRESSAVG: 46039500 -34.1115 72.218 -15.6915 69.021 -37.0294 -33.3127 -17.3192 -32.6993 13.1302 TIMING: 46039500 CPU: 43193.5, 0.00839075/step Wall: 43193.5, 0.00839075/step, 9.23099 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46039500 1859.0103 10314.7574 6820.9549 85.4086 -67712.1448 -612.3772 0.0000 0.0000 22018.0419 -27226.3488 311.1481 -49244.3907 -27049.2186 310.7654 -35.6779 -29.5112 310715.3804 -19.1492 -19.3369 WRITING COORDINATES TO DCD FILE AT STEP 46040000 WRITING COORDINATES TO RESTART FILE AT STEP 46040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46040000 -81.2602 -4.41568 -74.0553 -4.41568 415.372 -75.0496 -74.0553 -75.0496 -541.427 GPRESSURE: 46040000 -52.3934 76.2759 -116.698 129.586 363.526 -55.2472 -108.179 5.70811 -457.955 PRESSAVG: 46040000 -1.92741 37.3951 18.6321 37.3951 18.5763 -14.0083 18.6321 -14.0083 -6.30304 GPRESSAVG: 46040000 -1.95458 35.4076 18.5975 40.5401 18.577 -14.5366 21.3409 -14.218 -5.40812 TIMING: 46040000 CPU: 43197.7, 0.00837377/step Wall: 43197.7, 0.00837377/step, 9.21114 hours remaining, 3851.804688 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: 46040000 1910.6414 10474.4417 6844.1952 78.5959 -67683.6870 -712.6927 0.0000 0.0000 22138.8683 -26949.6371 312.8555 -49088.5054 -26775.6705 311.6996 -69.1049 -48.9407 310261.3632 3.4486 3.7381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46040000 LDB: ============= START OF LOAD BALANCING ============== 43202.5 LDB: ============== END OF LOAD BALANCING =============== 43202.5 LDB: =============== DONE WITH MIGRATION ================ 43202.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43202.9 LDB: Largest compute 128 load 0.037135 is 12.5% of average load 0.297291 LDB: Average compute 0.010236 is 3.4% of average load 0.297291 LDB: TIME 43202.9 LOAD: AVG 0.297291 MAX 0.338615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43202.9 LOAD: AVG 0.297291 MAX 0.338615 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43202.9 LOAD: AVG 0.297291 MAX 0.312827 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43202.9 LDB: =============== DONE WITH MIGRATION ================ 43202.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46040500 -604.446 128.295 21.8143 128.295 326.581 259.844 21.8143 259.844 -294.401 GPRESSURE: 46040500 -383.381 -50.6128 108.24 -199.312 240.359 316.214 293.185 216.871 -358.219 PRESSAVG: 46040500 57.5878 -14.6857 33.2728 -14.6857 -79.8125 14.6789 33.2728 14.6789 -8.77329 GPRESSAVG: 46040500 58.0433 -15.9814 33.5601 -14.3569 -80.0739 13.8578 34.0611 15.0023 -8.62445 TIMING: 46040500 CPU: 43202, 0.0084957/step Wall: 43202, 0.0084957/step, 9.34409 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46040500 1898.6501 10370.5281 6841.4450 83.8143 -67366.1767 -878.9808 0.0000 0.0000 22015.6581 -27035.0620 311.1144 -49050.7201 -26868.7831 311.5403 -190.7553 -167.0803 310947.8523 -10.3327 -10.2183 PRESSURE: 46041000 -67.1822 173.297 24.3947 173.297 -664.466 -364.613 24.3947 -364.613 169.641 GPRESSURE: 46041000 -25.3118 282.738 -100.8 199.413 -606.131 -357.004 67.2254 -238.863 126.332 PRESSAVG: 46041000 25.9383 9.43356 0.907968 9.43356 7.68986 -31.2372 0.907968 -31.2372 3.11462 GPRESSAVG: 46041000 25.7758 6.5563 0.551285 10.9093 10.1547 -31.658 1.17486 -32.205 2.27051 TIMING: 46041000 CPU: 43206.2, 0.00836857/step Wall: 43206.2, 0.00836857/step, 9.2031 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46041000 1835.7111 10340.2001 6868.0342 73.6052 -67448.6673 -799.7328 0.0000 0.0000 22077.7693 -27053.0801 311.9921 -49130.8495 -26886.2215 310.4955 -187.3357 -168.3702 311180.4113 12.2476 12.7337 PRESSURE: 46041500 -335.051 24.3613 68.5284 24.3613 522.236 -15.73 68.5284 -15.73 -284.184 GPRESSURE: 46041500 -83.222 110.354 -144.664 -61.6849 263.675 37.4717 126.552 -11.7279 -217.896 PRESSAVG: 46041500 -19.2685 7.61825 33.8038 7.61825 -51.0398 -22.7656 33.8038 -22.7656 6.69811 GPRESSAVG: 46041500 -19.4669 8.80548 34.7562 7.47957 -52.8415 -23.1622 32.9891 -24.9383 7.06692 TIMING: 46041500 CPU: 43210.4, 0.00838471/step Wall: 43210.4, 0.00838471/step, 9.21969 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46041500 1937.0765 10335.2596 6893.8829 86.1284 -67531.2298 -878.9707 0.0000 0.0000 22023.0748 -27134.7783 311.2192 -49157.8531 -26956.1427 310.9968 -32.3326 -12.4810 310941.6373 -21.2034 -21.7472 LDB: ============= START OF LOAD BALANCING ============== 43216 LDB: ============== END OF LOAD BALANCING =============== 43216 LDB: =============== DONE WITH MIGRATION ================ 43216 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43216.3 LDB: Largest compute 1074 load 0.037088 is 12.4% of average load 0.297916 LDB: Average compute 0.010249 is 3.4% of average load 0.297916 LDB: TIME 43216.3 LOAD: AVG 0.297916 MAX 0.324193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43216.3 LOAD: AVG 0.297916 MAX 0.324193 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43216.3 LOAD: AVG 0.297916 MAX 0.313483 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43216.3 LDB: =============== DONE WITH MIGRATION ================ 43216.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46042000 477.985 -236.259 146.806 -236.259 263.733 204.45 146.806 204.45 104.635 GPRESSURE: 46042000 470.678 -292.646 107.1 -74.6034 335.825 163.971 -88.9057 150.798 96.8709 PRESSAVG: 46042000 -5.75829 -45.8955 62.9255 -45.8955 -27.471 -1.45397 62.9255 -1.45397 -0.640703 GPRESSAVG: 46042000 -5.38726 -44.7745 63.2318 -44.1732 -26.0769 0.473402 64.5623 -2.75159 -1.37744 TIMING: 46042000 CPU: 43214.6, 0.00846046/step Wall: 43214.6, 0.00846046/step, 9.30181 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46042000 1859.8978 10362.6222 6864.7033 94.7785 -67645.1853 -767.2670 0.0000 0.0000 21931.2750 -27299.1756 309.9219 -49230.4506 -27132.5942 311.2190 282.1177 301.1245 309881.2212 -11.2900 -10.9472 PRESSURE: 46042500 194.668 330.757 51.1243 330.757 -16.1578 -104.124 51.1243 -104.124 -242.661 GPRESSURE: 46042500 87.0729 299.717 5.2829 227.224 114.999 60.3751 -116.653 -303.374 -246.47 PRESSAVG: 46042500 11.2945 -65.0924 21.0522 -65.0924 -57.5858 -60.1607 21.0522 -60.1607 -6.3946 GPRESSAVG: 46042500 9.28343 -65.4288 22.7712 -66.3301 -58.1872 -60.2403 20.8182 -59.4152 -5.45504 TIMING: 46042500 CPU: 43218.8, 0.00837424/step Wall: 43218.8, 0.00837424/step, 9.20585 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46042500 1862.7096 10451.9555 6889.2174 94.7353 -67752.1688 -569.8235 0.0000 0.0000 22060.5914 -26962.7831 311.7494 -49023.3745 -26789.9332 311.4591 -21.3836 -14.7992 310088.9179 -17.5620 -18.1196 PRESSURE: 46043000 -2.55223 -148.664 -349.517 -148.664 40.7129 382.887 -349.517 382.887 -159.66 GPRESSURE: 46043000 42.735 -40.3256 -326.076 -99.2131 -85.7563 258.595 -322.42 302.805 -73.6122 PRESSAVG: 46043000 71.2748 19.9531 29.4169 19.9531 6.02838 -73.274 29.4169 -73.274 -16.0653 GPRESSAVG: 46043000 71.0237 21.6503 27.4762 22.003 5.88703 -73.3192 27.6404 -71.7686 -17.1404 TIMING: 46043000 CPU: 43223, 0.00838393/step Wall: 43223, 0.00838393/step, 9.21533 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46043000 1958.2740 10303.4662 6901.4337 82.2125 -67557.9608 -624.7154 0.0000 0.0000 22056.2796 -26881.0102 311.6884 -48937.2898 -26709.7914 311.7722 -40.4997 -38.8779 312265.5594 20.4126 19.9234 PRESSURE: 46043500 112.916 -89.4498 -163.149 -89.4498 -13.1878 -186.018 -163.149 -186.018 -132.325 GPRESSURE: 46043500 241.283 -40.8224 -217.056 -103.661 38.334 -158.213 -226.751 -156.923 -286.075 PRESSAVG: 46043500 -49.4707 8.57135 36.3895 8.57135 2.15539 -70.2424 36.3895 -70.2424 -8.37418 GPRESSAVG: 46043500 -48.0468 8.70948 36.1342 6.93647 3.25947 -69.3142 36.5079 -70.9317 -7.82894 TIMING: 46043500 CPU: 43227.2, 0.00838003/step Wall: 43227.2, 0.00838003/step, 9.20989 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46043500 1876.3552 10399.9676 6905.1375 83.6569 -67773.3349 -555.8438 0.0000 0.0000 21980.3123 -27083.7492 310.6149 -49064.0615 -26915.4466 311.4630 -10.8654 -2.1525 311018.2476 -18.5632 -17.5388 LDB: ============= START OF LOAD BALANCING ============== 43229.4 LDB: ============== END OF LOAD BALANCING =============== 43229.4 LDB: =============== DONE WITH MIGRATION ================ 43229.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43229.7 LDB: Largest compute 3190 load 0.039568 is 13.3% of average load 0.296873 LDB: Average compute 0.010210 is 3.4% of average load 0.296873 LDB: TIME 43229.7 LOAD: AVG 0.296873 MAX 0.321879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43229.7 LOAD: AVG 0.296873 MAX 0.321879 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43229.7 LOAD: AVG 0.296873 MAX 0.312999 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43229.7 LDB: =============== DONE WITH MIGRATION ================ 43229.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46044000 -541.025 505.601 260.063 505.601 -513.516 -70.0238 260.063 -70.0238 -629.508 GPRESSURE: 46044000 -579.748 491.061 294.752 532.063 -480.012 -174.496 -31.4382 -10.7112 -579.266 PRESSAVG: 46044000 -15.1657 24.9219 59.3293 24.9219 13.5799 -79.5745 59.3293 -79.5745 -0.245116 GPRESSAVG: 46044000 -13.8337 23.1333 59.4611 25.9935 12.4073 -79.7745 58.4172 -79.3429 0.318371 TIMING: 46044000 CPU: 43231.4, 0.0084031/step Wall: 43231.4, 0.00840309/step, 9.23407 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46044000 1883.0466 10329.0231 6859.3846 85.2927 -67217.1740 -937.0569 0.0000 0.0000 22041.6132 -26955.8707 311.4812 -48997.4839 -26787.6405 311.8627 -561.3499 -546.3424 311705.2827 -0.6103 -0.3693 PRESSURE: 46044500 329.198 267.313 -5.72461 267.313 133.759 -320.797 -5.72461 -320.797 68.798 GPRESSURE: 46044500 369.853 350.029 8.93264 240.71 202.798 -415.022 -67.464 -333.218 62.5463 PRESSAVG: 46044500 -22.3823 26.6503 -8.36116 26.6503 72.3864 -46.8971 -8.36116 -46.8971 -14.3132 GPRESSAVG: 46044500 -21.238 24.6016 -9.05874 25.3151 73.0181 -46.688 -6.57855 -45.9418 -14.7553 TIMING: 46044500 CPU: 43235.6, 0.00844463/step Wall: 43235.6, 0.00844464/step, 9.27854 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46044500 1839.7369 10441.1805 6854.3209 87.8049 -67674.4549 -563.9837 0.0000 0.0000 22048.7683 -26966.6271 311.5823 -49015.3954 -26794.1159 310.6588 177.2517 211.7324 311653.1097 11.8970 12.3416 WRITING COORDINATES TO DCD FILE AT STEP 46045000 WRITING COORDINATES TO RESTART FILE AT STEP 46045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46045000 -772.733 -9.79507 96.2948 -9.79507 -93.6716 -211.382 96.2948 -211.382 29.6673 GPRESSURE: 46045000 -606.146 -19.8778 91.3903 -57.5329 -118.304 -131.442 61.8648 -310.928 -65.7463 PRESSAVG: 46045000 -0.155315 -22.4082 13.0169 -22.4082 6.91132 -1.48358 13.0169 -1.48358 29.614 GPRESSAVG: 46045000 -0.238059 -18.6658 14.4314 -21.8458 6.76236 -0.271103 14.2046 -1.13071 31.2287 TIMING: 46045000 CPU: 43239.8, 0.00843795/step Wall: 43239.8, 0.00843795/step, 9.27003 hours remaining, 3851.804688 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: 46045000 1876.1682 10384.7806 6865.8931 76.6745 -67604.5511 -695.0959 0.0000 0.0000 22116.0973 -26980.0332 312.5337 -49096.1305 -26815.2472 311.4413 -278.9124 -263.3990 311950.3482 12.1233 12.5843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46045000 LDB: ============= START OF LOAD BALANCING ============== 43242.9 LDB: ============== END OF LOAD BALANCING =============== 43242.9 LDB: =============== DONE WITH MIGRATION ================ 43242.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43243.2 LDB: Largest compute 1074 load 0.038442 is 12.9% of average load 0.297155 LDB: Average compute 0.010196 is 3.4% of average load 0.297155 LDB: TIME 43243.2 LOAD: AVG 0.297155 MAX 0.319518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43243.2 LOAD: AVG 0.297155 MAX 0.319518 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43243.2 LOAD: AVG 0.297155 MAX 0.313417 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43243.2 LDB: =============== DONE WITH MIGRATION ================ 43243.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46045500 -19.2588 -161.828 148.16 -161.828 175.809 60.0059 148.16 60.0059 -252.796 GPRESSURE: 46045500 36.331 -41.2143 -8.15772 -125.578 232.765 -3.02441 101.165 -49.7196 -336.884 PRESSAVG: 46045500 -4.82638 -16.1921 -30.2675 -16.1921 -10.5976 -56.696 -30.2675 -56.696 -19.1198 GPRESSAVG: 46045500 -4.02866 -15.8652 -30.2302 -16.6884 -10.1451 -55.6611 -33.1695 -56.5636 -18.8732 TIMING: 46045500 CPU: 43244, 0.00841676/step Wall: 43244, 0.00841676/step, 9.24558 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46045500 1868.6438 10493.5278 6826.1035 79.0357 -67655.3085 -773.5585 0.0000 0.0000 22079.1207 -27082.4354 312.0112 -49161.5561 -26903.1328 311.5568 -32.0819 -22.5960 310992.7500 -11.5146 -11.0157 PRESSURE: 46046000 359.36 77.3058 -403.593 77.3058 -380.178 139.608 -403.593 139.608 -374.065 GPRESSURE: 46046000 86.2149 -87.6069 -310.691 38.5304 -215.833 98.2632 -346.091 163.942 -179.219 PRESSAVG: 46046000 19.3094 -21.3036 -21.549 -21.3036 -19.4101 -24.19 -21.549 -24.19 -16.9709 GPRESSAVG: 46046000 18.1439 -22.2595 -23.0939 -19.5749 -19.1722 -24.7674 -20.86 -22.4235 -18.3662 TIMING: 46046000 CPU: 43248.2, 0.00840147/step Wall: 43248.2, 0.00840147/step, 9.22762 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46046000 1888.3493 10432.8165 6812.9112 78.1590 -67718.8938 -618.2413 0.0000 0.0000 21891.7256 -27233.1735 309.3630 -49124.8992 -27068.7675 310.4071 -131.6278 -102.9459 311563.1267 -5.6905 -6.4648 PRESSURE: 46046500 780.151 10.0699 -27.6211 10.0699 217.509 9.19218 -27.6211 9.19218 -416.011 GPRESSURE: 46046500 664.536 -36.9895 -81.1943 126.591 306.254 21.8748 -119.112 -82.0315 -351.994 PRESSAVG: 46046500 -32.8547 11.6086 3.4139 11.6086 -6.02047 -6.50351 3.4139 -6.50351 10.2185 GPRESSAVG: 46046500 -35.9137 11.7523 5.34002 10.7271 -6.02498 -7.49416 4.48375 -4.41533 9.72834 TIMING: 46046500 CPU: 43252.4, 0.00840278/step Wall: 43252.4, 0.00840277/step, 9.22788 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46046500 1887.0078 10223.8693 6897.3748 77.4563 -67844.1368 -667.7418 0.0000 0.0000 21999.9897 -27426.1807 310.8930 -49426.1704 -27242.8590 310.0317 193.8831 206.2653 309248.6801 -9.5522 -10.7368 LDB: ============= START OF LOAD BALANCING ============== 43256.3 LDB: ============== END OF LOAD BALANCING =============== 43256.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43256.3 LDB: ============= START OF LOAD BALANCING ============== 43256.7 LDB: Largest compute 132 load 0.039518 is 13.3% of average load 0.297431 LDB: Average compute 0.010233 is 3.4% of average load 0.297431 LDB: TIME 43256.7 LOAD: AVG 0.297431 MAX 0.321915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43256.7 LOAD: AVG 0.297431 MAX 0.321915 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43256.7 LOAD: AVG 0.297431 MAX 0.313346 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43256.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43256.7 PRESSURE: 46047000 -275.941 477.528 -63.8329 477.528 353.438 -69.4991 -63.8329 -69.4991 -196.691 GPRESSURE: 46047000 -99.3861 429.994 -36.3004 613.291 337.808 -29.6423 13.4979 103.01 -274.572 PRESSAVG: 46047000 22.6421 62.2338 15.5022 62.2338 -29.7619 -21.5679 15.5022 -21.5679 42.6883 GPRESSAVG: 46047000 22.5864 62.8051 15.9244 61.9209 -30.0453 -22.1998 14.3887 -20.8841 43.4381 TIMING: 46047000 CPU: 43256.6, 0.0084378/step Wall: 43256.6, 0.0084378/step, 9.26518 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46047000 1868.5771 10323.9071 6858.6870 94.3608 -67777.4504 -757.9545 0.0000 0.0000 21998.5479 -27391.3249 310.8726 -49389.8729 -27215.6153 309.8415 -39.7317 -12.0502 311355.3568 11.8562 11.9931 PRESSURE: 46047500 327.563 265.472 170.856 265.472 626.515 375.257 170.856 375.257 232.963 GPRESSURE: 46047500 89.9741 254.458 273.608 289.629 731.952 336.326 -80.061 404.031 332.044 PRESSAVG: 46047500 54.9743 57.7324 -17.4388 57.7324 -15.5212 2.42702 -17.4388 2.42702 -14.3801 GPRESSAVG: 46047500 51.4352 57.603 -15.6544 58.6355 -13.8758 1.57406 -16.527 2.90743 -13.6001 TIMING: 46047500 CPU: 43260.8, 0.00842133/step Wall: 43260.8, 0.00842133/step, 9.24592 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46047500 1838.1715 10329.2068 6857.5602 83.9333 -67743.0023 -638.1685 0.0000 0.0000 22058.0462 -27214.2527 311.7134 -49272.2990 -27045.2115 310.9147 395.6803 384.6567 310216.4484 8.3576 7.9865 PRESSURE: 46048000 -184.046 88.5003 105.043 88.5003 -592.095 18.5937 105.043 18.5937 -347.984 GPRESSURE: 46048000 -62.7307 23.0826 -110.805 -75.6299 -537.655 24.3925 -109.993 -44.2108 -497.587 PRESSAVG: 46048000 48.4952 23.6459 -7.79344 23.6459 -2.52751 -6.67971 -7.79344 -6.67971 -33.6363 GPRESSAVG: 46048000 49.0889 23.7233 -8.69753 23.1209 -1.93154 -5.52584 -9.0803 -7.91176 -32.4421 TIMING: 46048000 CPU: 43265.1, 0.00842981/step Wall: 43265.1, 0.00842981/step, 9.25405 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46048000 1820.7763 10395.7241 6815.3613 87.0280 -67602.5569 -865.7000 0.0000 0.0000 21955.3236 -27394.0436 310.2618 -49349.3672 -27226.9883 311.0352 -374.7085 -365.9906 310441.7876 4.1105 4.9051 LDB: ============= START OF LOAD BALANCING ============== 43269.8 LDB: ============== END OF LOAD BALANCING =============== 43269.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43269.8 LDB: ============= START OF LOAD BALANCING ============== 43270.2 LDB: Largest compute 1074 load 0.039137 is 13.2% of average load 0.297538 LDB: Average compute 0.010232 is 3.4% of average load 0.297538 LDB: TIME 43270.2 LOAD: AVG 0.297538 MAX 0.325144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43270.2 LOAD: AVG 0.297538 MAX 0.325144 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43270.2 LOAD: AVG 0.297538 MAX 0.313758 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43270.2 LDB: =============== DONE WITH MIGRATION ================ 43270.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46048500 145.026 -190.624 -70.3637 -190.624 157.641 603.264 -70.3637 603.264 482.98 GPRESSURE: 46048500 194.255 -145.876 -7.66941 -207.465 209.333 443.448 -42.0531 350.328 482.096 PRESSAVG: 46048500 59.5359 -13.8027 34.9953 -13.8027 7.82467 74.5899 34.9953 74.5899 43.7744 GPRESSAVG: 46048500 59.6304 -15.1941 34.2978 -11.5576 6.80553 74.1358 33.4058 76.6237 44.6278 TIMING: 46048500 CPU: 43269.3, 0.00850515/step Wall: 43269.3, 0.00850515/step, 9.33558 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46048500 1908.5951 10512.0665 6839.6064 79.1904 -67788.3551 -659.7245 0.0000 0.0000 22085.3758 -27023.2456 312.0996 -49108.6213 -26862.2895 311.6072 261.8824 295.2279 310530.2604 37.0450 37.0212 PRESSURE: 46049000 30.4518 -147.922 446.74 -147.922 98.871 -12.0831 446.74 -12.0831 373.987 GPRESSURE: 46049000 -16.9635 -124.477 351.945 -156.97 108.564 -48.7148 419.51 160.875 474.362 PRESSAVG: 46049000 6.21934 15.7675 8.63648 15.7675 2.03249 -35.3008 8.63648 -35.3008 -20.4681 GPRESSAVG: 46049000 6.13492 17.4023 8.15204 16.3603 1.44428 -34.4533 7.98636 -35.5409 -20.9149 TIMING: 46049000 CPU: 43273.5, 0.00841862/step Wall: 43273.5, 0.00841862/step, 9.23943 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46049000 1902.6338 10447.6487 6849.0769 78.0601 -67972.3052 -495.9787 0.0000 0.0000 22013.4637 -27177.4006 311.0834 -49190.8644 -27008.5101 311.2389 167.7701 188.6542 310508.4896 -4.0721 -4.4452 PRESSURE: 46049500 326.736 -33.0203 -461.523 -33.0203 394.392 -243.845 -461.523 -243.845 87.4583 GPRESSURE: 46049500 242.833 56.2975 -330.779 -57.9344 508.922 -110.489 -330.504 -223.743 119.766 PRESSAVG: 46049500 -29.3736 56.0259 -26.8004 56.0259 66.4041 17.7198 -26.8004 17.7198 -18.3775 GPRESSAVG: 46049500 -29.8546 57.5511 -24.2331 55.4482 67.9232 17.0588 -24.7826 18.8898 -18.4821 TIMING: 46049500 CPU: 43277.8, 0.00852839/step Wall: 43277.8, 0.00852839/step, 9.35872 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46049500 1845.2688 10357.6275 6818.0069 88.1762 -67735.7932 -624.0774 0.0000 0.0000 22071.5651 -27179.2261 311.9044 -49250.7912 -27008.5158 310.3150 269.5287 290.5069 310982.6870 6.2177 6.5288 LDB: ============= START OF LOAD BALANCING ============== 43283.4 LDB: ============== END OF LOAD BALANCING =============== 43283.4 LDB: =============== DONE WITH MIGRATION ================ 43283.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43283.8 LDB: Largest compute 94 load 0.037367 is 12.6% of average load 0.297490 LDB: Average compute 0.010252 is 3.4% of average load 0.297490 LDB: TIME 43283.8 LOAD: AVG 0.29749 MAX 0.336157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43283.8 LOAD: AVG 0.29749 MAX 0.336157 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43283.8 LOAD: AVG 0.29749 MAX 0.313354 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43283.8 LDB: =============== DONE WITH MIGRATION ================ 43283.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46050000 WRITING COORDINATES TO RESTART FILE AT STEP 46050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46050000 145.306 -108.619 333.961 -108.619 -322.808 -163.807 333.961 -163.807 -338.025 GPRESSURE: 46050000 118.745 9.25051 327.039 -262.888 -312.331 -120.028 203.465 -182.24 -337.613 PRESSAVG: 46050000 -16.8945 -5.67804 50.2842 -5.67804 14.5063 69.3381 50.2842 69.3381 1.3381 GPRESSAVG: 46050000 -17.4549 -4.90001 50.006 -4.89757 12.2269 71.1333 50.4359 68.5664 1.61552 TIMING: 46050000 CPU: 43282.1, 0.0086573/step Wall: 43282.1, 0.0086573/step, 9.49898 hours remaining, 3851.804688 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: 46050000 1921.1326 10411.6768 6855.9670 87.5191 -67688.4064 -663.8274 0.0000 0.0000 21990.5785 -27085.3598 310.7600 -49075.9383 -26916.6828 310.4072 -171.8422 -177.0665 310611.2712 -0.3500 -1.2042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46050000 PRESSURE: 46050500 532.441 -398.319 42.1805 -398.319 -18.2992 204.812 42.1805 204.812 -364.326 GPRESSURE: 46050500 544.671 -277.584 234.826 -106.344 -18.2306 117.975 21.4242 140.296 -320.901 PRESSAVG: 46050500 10.4209 -2.37784 67.8317 -2.37784 16.4677 -3.07015 67.8317 -3.07015 7.19306 GPRESSAVG: 46050500 8.02989 -5.32319 67.1412 -1.46586 16.6344 -4.28626 68.108 -3.68888 7.32376 TIMING: 46050500 CPU: 43286.3, 0.00838755/step Wall: 43286.3, 0.00838755/step, 9.20184 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46050500 1905.1485 10456.3464 6893.7649 85.1484 -67880.0443 -543.7521 0.0000 0.0000 22135.3218 -26948.0664 312.8054 -49083.3882 -26782.9430 311.6529 49.9385 68.5133 311264.8271 11.3606 10.6627 PRESSURE: 46051000 -36.2614 -136.298 -55.4733 -136.298 515.173 82.0538 -55.4733 82.0538 -468.712 GPRESSURE: 46051000 -216.112 -286.016 -114.192 48.7582 463.133 153.475 127.958 156.822 -213.36 PRESSAVG: 46051000 21.4804 -12.5021 36.5818 -12.5021 -9.32983 14.8575 36.5818 14.8575 -8.81917 GPRESSAVG: 46051000 21.9147 -13.6972 34.7151 -9.71835 -11.0098 15.4936 36.6409 14.2718 -7.96774 TIMING: 46051000 CPU: 43290.5, 0.00834715/step Wall: 43290.5, 0.00834715/step, 9.15636 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46051000 1841.1575 10286.7288 6812.9334 75.4850 -67648.5788 -580.0908 0.0000 0.0000 22021.4371 -27190.9279 311.1960 -49212.3650 -27012.6710 311.9536 3.3999 11.2204 311291.9841 1.1105 0.9790 PRESSURE: 46051500 2.68002 89.6293 -163.451 89.6293 -666.94 363.141 -163.451 363.141 -730.129 GPRESSURE: 46051500 -137.586 -22.4097 -334.881 207.737 -589.101 240.793 -202.286 386.488 -681.544 PRESSAVG: 46051500 -18.9892 -9.2271 38.4749 -9.2271 69.9184 4.86907 38.4749 4.86907 -25.9762 GPRESSAVG: 46051500 -18.8519 -9.01465 36.6947 -10.5031 69.9533 4.95658 39.0739 5.11995 -27.0601 TIMING: 46051500 CPU: 43294.7, 0.00834906/step Wall: 43294.7, 0.00834906/step, 9.1573 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46051500 1862.1189 10370.3597 6869.0248 92.8029 -67393.2778 -804.3341 0.0000 0.0000 22186.7912 -26816.5143 313.5327 -49003.3055 -26641.0789 311.0748 -464.7963 -469.4103 310961.6609 8.3177 8.0138 LDB: ============= START OF LOAD BALANCING ============== 43296.9 LDB: ============== END OF LOAD BALANCING =============== 43296.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43296.9 LDB: ============= START OF LOAD BALANCING ============== 43297.2 LDB: Largest compute 138 load 0.036822 is 12.4% of average load 0.296879 LDB: Average compute 0.010184 is 3.4% of average load 0.296879 LDB: TIME 43297.2 LOAD: AVG 0.296879 MAX 0.323501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43297.2 LOAD: AVG 0.296879 MAX 0.323501 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43297.2 LOAD: AVG 0.296879 MAX 0.312611 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43297.2 LDB: =============== DONE WITH MIGRATION ================ 43297.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46052000 -398.001 116.212 32.0159 116.212 -319.175 164.473 32.0159 164.473 -826.519 GPRESSURE: 46052000 -353.92 76.9859 19.1359 269.571 -403.224 146.245 8.72797 164.698 -701.731 PRESSAVG: 46052000 -23.4138 20.6472 73.5092 20.6472 14.9748 27.9915 73.5092 27.9915 31.0041 GPRESSAVG: 46052000 -23.4471 18.5048 73.9028 22.5805 14.4387 29.9824 73.8727 27.5401 31.4 TIMING: 46052000 CPU: 43298.9, 0.00846024/step Wall: 43298.9, 0.00846024/step, 9.27806 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46052000 1885.0780 10365.1043 6877.5778 89.6377 -67731.8544 -598.8350 0.0000 0.0000 21941.7035 -27171.5879 310.0693 -49113.2914 -26992.3298 311.2881 -514.5652 -486.2917 311892.3739 7.5217 7.4639 PRESSURE: 46052500 -329.194 -86.1775 -478.751 -86.1775 -417.49 -5.12723 -478.751 -5.12723 -460.018 GPRESSURE: 46052500 -155.688 -105.804 -423.141 -120.376 -515.074 -89.6493 -543.373 -62.4363 -456.037 PRESSAVG: 46052500 -4.013 36.9737 27.9575 36.9737 45.4203 29.202 27.9575 29.202 -5.38138 GPRESSAVG: 46052500 -5.227 38.3953 27.1406 33.8627 43.2903 27.185 28.8541 30.6463 -5.47602 TIMING: 46052500 CPU: 43303.1, 0.00847516/step Wall: 43303.1, 0.00847516/step, 9.29324 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46052500 1885.4541 10358.1852 6854.5630 81.2452 -67815.4727 -581.4300 0.0000 0.0000 22072.2106 -27145.2447 311.9136 -49217.4553 -26966.6909 310.4169 -402.2342 -375.5997 311461.7553 12.0086 10.8624 PRESSURE: 46053000 -545.684 33.238 -193.487 33.238 -7.8017 -164.459 -193.487 -164.459 -384.797 GPRESSURE: 46053000 -457.419 33.949 -134.668 55.7473 130.357 -219.946 -198.553 -222.346 -553.669 PRESSAVG: 46053000 -29.799 74.9259 -2.99111 74.9259 46.1019 -43.615 -2.99111 -43.615 -8.16146 GPRESSAVG: 46053000 -29.4615 74.5743 -3.39208 74.0864 45.2465 -45.0795 -2.80211 -43.4749 -7.37573 TIMING: 46053000 CPU: 43307.4, 0.00852256/step Wall: 43307.4, 0.00852256/step, 9.34404 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46053000 1875.9745 10290.5655 6884.7190 85.6866 -67562.0354 -746.3951 0.0000 0.0000 21901.6119 -27269.8731 309.5027 -49171.4850 -27095.8146 311.5513 -312.7609 -293.5769 310664.7588 2.7138 2.8031 LDB: ============= START OF LOAD BALANCING ============== 43310.5 LDB: ============== END OF LOAD BALANCING =============== 43310.5 LDB: =============== DONE WITH MIGRATION ================ 43310.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43310.8 LDB: Largest compute 138 load 0.037284 is 12.5% of average load 0.297253 LDB: Average compute 0.010213 is 3.4% of average load 0.297253 LDB: TIME 43310.8 LOAD: AVG 0.297253 MAX 0.33317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43310.8 LOAD: AVG 0.297253 MAX 0.33317 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43310.8 LOAD: AVG 0.297253 MAX 0.313295 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43310.8 LDB: =============== DONE WITH MIGRATION ================ 43310.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46053500 -494.459 132.927 224.114 132.927 -178.928 312.152 224.114 312.152 526.556 GPRESSURE: 46053500 -457.26 327.098 42.177 213.415 -70.7708 258.043 135.772 423.308 430.72 PRESSAVG: 46053500 2.57225 -9.30541 13.5249 -9.30541 37.8197 -43.0529 13.5249 -43.0529 21.0991 GPRESSAVG: 46053500 5.27526 -10.2808 14.6413 -8.55428 36.3763 -42.4435 14.226 -44.1617 19.7847 TIMING: 46053500 CPU: 43311.6, 0.0084545/step Wall: 43311.6, 0.0084545/step, 9.26825 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46053500 1888.6367 10348.8175 6848.4037 81.1883 -67790.9655 -701.3295 0.0000 0.0000 21838.6054 -27486.6435 308.6124 -49325.2489 -27315.7180 309.8310 -48.9438 -32.4369 310262.3366 20.4970 20.4788 PRESSURE: 46054000 40.6809 93.6954 -262.616 93.6954 266.357 155.018 -262.616 155.018 -358.762 GPRESSURE: 46054000 201.082 -75.4685 -210.737 43.9554 242.343 208.151 -135.964 115.231 -423.371 PRESSAVG: 46054000 -12.1086 80.2685 19.8298 80.2685 53.021 7.3862 19.8298 7.3862 -4.24055 GPRESSAVG: 46054000 -12.7706 79.3881 20.6357 78.0052 55.8263 5.75445 19.3431 6.23645 -3.70085 TIMING: 46054000 CPU: 43315.8, 0.0084057/step Wall: 43315.8, 0.0084057/step, 9.21358 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46054000 1817.6119 10339.5945 6910.3146 77.0653 -67878.7097 -595.8472 0.0000 0.0000 21928.5244 -27401.4462 309.8831 -49329.9707 -27236.5824 309.4566 -17.2412 6.6845 311012.9032 12.2239 13.1183 PRESSURE: 46054500 -91.531 -37.4044 -199.414 -37.4044 282.145 -198.068 -199.414 -198.068 768.357 GPRESSURE: 46054500 -23.9062 -48.2109 -202.283 -54.5767 244.686 -128.323 -306.852 -445.493 818.599 PRESSAVG: 46054500 -0.0706127 21.3151 -25.2459 21.3151 -11.9221 3.80462 -25.2459 3.80462 -3.49489 GPRESSAVG: 46054500 0.967455 22.2736 -23.9702 21.3558 -11.8209 3.90488 -25.3275 1.07903 -4.75061 TIMING: 46054500 CPU: 43320, 0.00841319/step Wall: 43320, 0.0084132/step, 9.22063 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46054500 1827.9179 10418.4192 6824.5398 88.2411 -67798.5295 -617.5838 0.0000 0.0000 21946.2814 -27310.7139 310.1340 -49256.9953 -27142.3118 309.7071 319.6571 346.4595 310837.6111 -5.1625 -5.2014 LDB: ============= START OF LOAD BALANCING ============== 43323.9 LDB: ============== END OF LOAD BALANCING =============== 43323.9 LDB: =============== DONE WITH MIGRATION ================ 43323.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43324.3 LDB: Largest compute 1074 load 0.037014 is 12.4% of average load 0.297464 LDB: Average compute 0.010238 is 3.4% of average load 0.297464 LDB: TIME 43324.3 LOAD: AVG 0.297464 MAX 0.320607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43324.3 LOAD: AVG 0.297464 MAX 0.320607 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43324.3 LOAD: AVG 0.297464 MAX 0.313421 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43324.3 LDB: =============== DONE WITH MIGRATION ================ 43324.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46055000 WRITING COORDINATES TO RESTART FILE AT STEP 46055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46055000 217.607 160.85 276.184 160.85 -293.389 136.26 276.184 136.26 -79.1573 GPRESSURE: 46055000 155.488 205.08 266.49 -57.6576 -244.263 89.994 82.3313 -107.368 8.99592 PRESSAVG: 46055000 50.7942 -26.5685 7.56284 -26.5685 -39.4055 -31.2444 7.56284 -31.2444 15.233 GPRESSAVG: 46055000 51.2461 -25.9764 7.36537 -24.9444 -41.0006 -31.6701 8.14073 -30.8384 14.2533 TIMING: 46055000 CPU: 43324.2, 0.00845018/step Wall: 43324.2, 0.00845018/step, 9.25998 hours remaining, 3851.804688 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: 46055000 1866.2524 10206.9435 6850.9295 73.3517 -67670.1822 -776.4111 0.0000 0.0000 21972.6318 -27476.4845 310.5064 -49449.1163 -27303.4694 309.5384 -51.6463 -26.5931 309523.1000 8.8739 8.1662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46055000 PRESSURE: 46055500 -350.664 188.593 216.484 188.593 177.426 152.795 216.484 152.795 -17.3514 GPRESSURE: 46055500 -402.479 173.454 182.409 201.227 124.822 18.2601 309.746 -164.276 133.217 PRESSAVG: 46055500 72.4117 30.4438 19.5014 30.4438 -12.7161 -33.8232 19.5014 -33.8232 -7.09227 GPRESSAVG: 46055500 70.6673 33.167 21.6377 31.3614 -10.9522 -31.2025 20.9523 -33.183 -6.94754 TIMING: 46055500 CPU: 43328.4, 0.00838719/step Wall: 43328.4, 0.00838719/step, 9.1898 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46055500 1813.2480 10305.9410 6876.0979 82.8289 -67429.6256 -766.7996 0.0000 0.0000 22140.2848 -26978.0245 312.8755 -49118.3093 -26807.3087 309.6475 -63.5298 -48.1466 311341.0686 17.5345 17.5892 PRESSURE: 46056000 -157.722 11.1311 201.07 11.1311 235.899 -430.467 201.07 -430.467 2.47567 GPRESSURE: 46056000 -78.9466 -9.21055 99.8712 -1.3584 92.5024 -502.31 279.374 -170.529 164.519 PRESSAVG: 46056000 -4.08992 44.8837 29.6585 44.8837 -39.3724 15.9231 29.6585 15.9231 -4.53098 GPRESSAVG: 46056000 -4.77355 44.1239 27.0027 46.226 -38.7407 16.8094 29.1965 16.9467 -6.35813 TIMING: 46056000 CPU: 43332.6, 0.00837213/step Wall: 43332.6, 0.00837213/step, 9.17213 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46056000 1855.5725 10499.6345 6893.4626 73.9147 -67795.1189 -649.6167 0.0000 0.0000 21914.8282 -27207.3231 309.6895 -49122.1513 -27039.4690 311.2522 26.8843 59.3582 311965.6585 -15.9978 -16.6241 LDB: ============= START OF LOAD BALANCING ============== 43337.4 LDB: ============== END OF LOAD BALANCING =============== 43337.4 LDB: =============== DONE WITH MIGRATION ================ 43337.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43337.7 LDB: Largest compute 952 load 0.039442 is 13.3% of average load 0.296849 LDB: Average compute 0.010231 is 3.4% of average load 0.296849 LDB: TIME 43337.7 LOAD: AVG 0.296849 MAX 0.317934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43337.7 LOAD: AVG 0.296849 MAX 0.317934 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43337.7 LOAD: AVG 0.296849 MAX 0.312791 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43337.7 LDB: =============== DONE WITH MIGRATION ================ 43337.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46056500 -440.793 423.432 301.93 423.432 -320.275 60.82 301.93 60.82 321.445 GPRESSURE: 46056500 -378.348 214.217 86.4687 310.926 -281.921 64.051 274.852 -31.458 315.732 PRESSAVG: 46056500 11.4085 84.0261 100.987 84.0261 -49.3621 -64.0147 100.987 -64.0147 19.3407 GPRESSAVG: 46056500 12.3996 84.4528 99.5791 86.9111 -50.7149 -64.0562 99.9488 -63.6433 21.0348 TIMING: 46056500 CPU: 43336.8, 0.00834333/step Wall: 43336.8, 0.00834333/step, 9.13942 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46056500 1913.6197 10228.6606 6860.3668 81.3983 -67579.1153 -617.8047 0.0000 0.0000 22006.1782 -27106.6966 310.9804 -49112.8747 -26939.6747 311.2466 -146.5410 -114.8457 311852.0237 -6.2043 -5.7602 PRESSURE: 46057000 126.094 -30.1646 123.175 -30.1646 -310.13 -191.978 123.175 -191.978 -271.708 GPRESSURE: 46057000 239.425 106.043 143.566 -96.3176 -182.006 -158.064 56.5414 -254.055 -450.009 PRESSAVG: 46057000 -9.24615 24.1711 27.7577 24.1711 -25.873 43.2338 27.7577 43.2338 -12.4551 GPRESSAVG: 46057000 -10.1074 24.7084 27.2529 23.7209 -24.024 42.8736 27.868 43.1211 -14.8349 TIMING: 46057000 CPU: 43341, 0.00834889/step Wall: 43341, 0.00834889/step, 9.14436 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46057000 1871.4415 10487.3836 6868.3786 86.3590 -67917.5952 -486.7085 0.0000 0.0000 22003.9043 -27086.8368 310.9483 -49090.7412 -26922.0309 311.5845 -151.9147 -130.8633 310827.1696 -15.8581 -16.3221 PRESSURE: 46057500 320.201 -909.877 74.9509 -909.877 -276.277 -243.04 74.9509 -243.04 292.811 GPRESSURE: 46057500 186.806 -927.492 213.366 -883.102 -132.75 -369.701 -36.7228 -413.503 321.371 PRESSAVG: 46057500 3.15556 -28.8687 58.8023 -28.8687 22.2496 16.9708 58.8023 16.9708 -11.2842 GPRESSAVG: 46057500 3.30912 -27.1657 56.0669 -28.7977 20.4346 17.4437 57.3293 19.2618 -12.3732 TIMING: 46057500 CPU: 43345.2, 0.00838842/step Wall: 43345.2, 0.00838842/step, 9.18649 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46057500 1891.7616 10365.7645 6873.9017 89.7423 -67653.6851 -666.0698 0.0000 0.0000 22051.2105 -27047.3742 311.6168 -49098.5847 -26863.5480 311.3213 112.2451 125.1422 311190.4535 4.7070 3.7902 LDB: ============= START OF LOAD BALANCING ============== 43350.7 LDB: ============== END OF LOAD BALANCING =============== 43350.7 LDB: =============== DONE WITH MIGRATION ================ 43350.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43351.1 LDB: Largest compute 952 load 0.037897 is 12.7% of average load 0.297521 LDB: Average compute 0.010226 is 3.4% of average load 0.297521 LDB: TIME 43351.1 LOAD: AVG 0.297521 MAX 0.320133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43351.1 LOAD: AVG 0.297521 MAX 0.320133 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43351.1 LOAD: AVG 0.297521 MAX 0.313373 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43351.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43351.1 PRESSURE: 46058000 -376.01 154.102 -532.078 154.102 944.405 261.128 -532.078 261.128 505.293 GPRESSURE: 46058000 -185.063 203.717 -451.229 87.9554 843.649 211.907 -407.615 253.929 495.873 PRESSAVG: 46058000 -121.937 39.3598 -21.6719 39.3598 28.9041 -47.5445 -21.6719 -47.5445 -2.25456 GPRESSAVG: 46058000 -121.712 37.5678 -21.0216 37.2848 28.3359 -47.699 -21.3087 -48.1053 -0.857563 TIMING: 46058000 CPU: 43349.4, 0.00840213/step Wall: 43349.4, 0.00840213/step, 9.20034 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46058000 1875.8051 10628.0318 6892.6662 73.2099 -67806.6800 -713.8890 0.0000 0.0000 21896.2597 -27154.5962 309.4271 -49050.8559 -26984.1222 311.8798 357.8961 384.8193 310505.5325 -31.7624 -31.4113 PRESSURE: 46058500 -60.8001 62.2192 77.3363 62.2192 47.5705 -169.943 77.3363 -169.943 289.328 GPRESSURE: 46058500 -226.229 40.6348 1.87192 -132.18 53.4388 -273.072 102.53 -220.675 488.637 PRESSAVG: 46058500 -7.70856 11.7271 37.0899 11.7271 47.3759 -18.4185 37.0899 -18.4185 12.7852 GPRESSAVG: 46058500 -8.48903 12.4025 36.4121 9.17719 48.3645 -17.9814 36.1784 -19.5079 13.0762 TIMING: 46058500 CPU: 43353.6, 0.0083844/step Wall: 43353.6, 0.0083844/step, 9.17975 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46058500 1868.9827 10377.0847 6887.6111 92.6922 -67571.2239 -740.8972 0.0000 0.0000 22110.6739 -26975.0765 312.4571 -49085.7504 -26793.1530 312.4128 92.0327 105.2822 311314.9207 17.4842 17.6505 PRESSURE: 46059000 -180.559 135.368 296.77 135.368 -257.949 45.7214 296.77 45.7214 -571.403 GPRESSURE: 46059000 -194.308 99.3676 403.769 24.0478 -135.451 -18.4409 115.918 80.5063 -558.826 PRESSAVG: 46059000 4.3509 38.8597 -49.2926 38.8597 -20.9841 -39.9407 -49.2926 -39.9407 28.9789 GPRESSAVG: 46059000 5.42734 38.4067 -46.8829 40.6883 -19.3125 -41.3168 -50.6327 -39.6218 30.574 TIMING: 46059000 CPU: 43357.8, 0.00839714/step Wall: 43357.8, 0.00839714/step, 9.19254 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46059000 1853.0574 10322.3497 6916.3530 78.9284 -67694.2745 -761.4640 0.0000 0.0000 21868.7140 -27416.3361 309.0378 -49285.0501 -27240.2787 310.9860 -336.6369 -296.1952 310444.8015 4.1152 5.5629 PRESSURE: 46059500 495.164 -217.983 -330.422 -217.983 -77.8133 9.48155 -330.422 9.48155 -214.234 GPRESSURE: 46059500 489.889 -208.542 -308.356 -103.912 -86.5606 2.68784 -299.752 -52.6653 -168.782 PRESSAVG: 46059500 -81.1655 -8.72693 -1.61124 -8.72693 15.4825 13.3685 -1.61124 13.3685 -19.5371 GPRESSAVG: 46059500 -80.718 -11.389 -1.5237 -8.4615 15.422 12.363 -0.388649 11.9234 -20.7771 TIMING: 46059500 CPU: 43361.9, 0.00834831/step Wall: 43361.9, 0.00834831/step, 9.13793 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46059500 1915.5434 10413.8877 6873.8990 83.1349 -67651.0439 -658.5803 0.0000 0.0000 21945.4498 -27077.7094 310.1222 -49023.1592 -26909.1384 309.9410 67.7056 78.1820 310927.6075 -28.4067 -28.6910 LDB: ============= START OF LOAD BALANCING ============== 43364.2 LDB: ============== END OF LOAD BALANCING =============== 43364.2 LDB: =============== DONE WITH MIGRATION ================ 43364.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43364.5 LDB: Largest compute 952 load 0.039702 is 13.4% of average load 0.296270 LDB: Average compute 0.010196 is 3.4% of average load 0.296270 LDB: TIME 43364.5 LOAD: AVG 0.29627 MAX 0.323663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43364.5 LOAD: AVG 0.29627 MAX 0.323663 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43364.5 LOAD: AVG 0.29627 MAX 0.312204 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43364.5 LDB: =============== DONE WITH MIGRATION ================ 43364.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46060000 WRITING COORDINATES TO RESTART FILE AT STEP 46060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46060000 -431.111 0.329901 -4.25674 0.329901 -498.615 206.998 -4.25674 206.998 264.005 GPRESSURE: 46060000 -331.414 67.4283 -85.5515 83.8245 -549.787 298.749 154.362 297.518 284.326 PRESSAVG: 46060000 77.1657 29.6723 -3.27928 29.6723 0.298913 50.2783 -3.27928 50.2783 -45.2708 GPRESSAVG: 46060000 75.3603 30.3255 -4.88597 30.1059 0.739977 48.7342 -3.69391 49.5494 -45.2809 TIMING: 46060000 CPU: 43366.2, 0.00848295/step Wall: 43366.2, 0.00848295/step, 9.28411 hours remaining, 3851.804688 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: 46060000 1896.4850 10480.9959 6898.5957 76.8808 -67611.7550 -625.4189 0.0000 0.0000 22048.4363 -26835.7801 311.5776 -48884.2164 -26663.0345 311.4608 -221.9069 -198.9583 312535.7800 10.7313 10.2731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46060000 PRESSURE: 46060500 401.149 481.805 -57.121 481.805 134.947 23.5762 -57.121 23.5762 -37.5066 GPRESSURE: 46060500 522.227 441.344 -105.84 533.367 63.7974 -2.20716 -170.126 148.948 -19.9641 PRESSAVG: 46060500 71.0567 58.6823 61.1694 58.6823 -11.8584 22.1771 61.1694 22.1771 45.2398 GPRESSAVG: 46060500 71.5629 61.336 63.299 58.4835 -10.8309 21.8429 59.2227 21.0777 44.7692 TIMING: 46060500 CPU: 43370.4, 0.00845244/step Wall: 43370.4, 0.00845244/step, 9.24955 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46060500 1862.7773 10327.1340 6881.8685 93.1661 -67756.0367 -469.8886 0.0000 0.0000 22034.6348 -27026.3444 311.3826 -49060.9793 -26854.7654 312.1581 166.1962 188.6868 312243.8227 34.8127 35.1670 PRESSURE: 46061000 -396.836 -306.956 264.887 -306.956 -250.426 410.807 264.887 410.807 236.514 GPRESSURE: 46061000 -339.76 -104.722 175.654 -264.754 -198.212 381.143 279.91 242.398 158.248 PRESSAVG: 46061000 49.1538 7.78166 28.8165 7.78166 -51.6518 -41.5954 28.8165 -41.5954 4.80719 GPRESSAVG: 46061000 47.5065 8.7176 27.117 7.18913 -50.205 -42.5587 29.7783 -40.0783 5.42206 TIMING: 46061000 CPU: 43374.6, 0.00842264/step Wall: 43374.6, 0.00842264/step, 9.21577 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46061000 1832.8449 10367.0063 6909.6178 77.7232 -67761.2793 -503.7389 0.0000 0.0000 21867.0641 -27210.7619 309.0145 -49077.8261 -27036.5457 309.5246 -136.9158 -126.5747 311795.2215 0.7697 0.9078 LDB: ============= START OF LOAD BALANCING ============== 43377.7 LDB: ============== END OF LOAD BALANCING =============== 43377.7 LDB: =============== DONE WITH MIGRATION ================ 43377.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43378 LDB: Largest compute 3201 load 0.040066 is 13.6% of average load 0.295452 LDB: Average compute 0.010159 is 3.4% of average load 0.295452 LDB: TIME 43378 LOAD: AVG 0.295452 MAX 0.317849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43378 LOAD: AVG 0.295452 MAX 0.317849 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43378 LOAD: AVG 0.295452 MAX 0.311639 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43378 LDB: =============== DONE WITH MIGRATION ================ 43378 Info: useSync: 1 useProxySync: 0 PRESSURE: 46061500 -212.534 13.1316 -114.591 13.1316 -206.072 -208.191 -114.591 -208.191 -314.013 GPRESSURE: 46061500 -224.98 7.60382 -131.255 212.161 -218.027 -181.875 332.075 -264.289 -231.499 PRESSAVG: 46061500 -45.255 29.7652 56.8459 29.7652 5.8518 -9.14916 56.8459 -9.14916 -8.78369 GPRESSAVG: 46061500 -41.2859 27.5345 56.6074 29.8745 3.96446 -9.5341 59.7552 -8.89998 -8.16545 TIMING: 46061500 CPU: 43378.8, 0.00846349/step Wall: 43378.8, 0.00846349/step, 9.25929 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46061500 1842.4303 10400.1075 6895.5070 80.3048 -67463.6498 -835.1634 0.0000 0.0000 22019.1026 -27061.3609 311.1631 -49080.4635 -26891.3595 310.1106 -244.2066 -224.8352 311732.0625 -16.0623 -15.1623 PRESSURE: 46062000 -282.309 -91.0699 110.09 -91.0699 -122.683 -117.63 110.09 -117.63 265.554 GPRESSURE: 46062000 -189.372 -34.901 98.8135 -357.899 -102.682 26.8413 192.598 -73.9974 164.837 PRESSAVG: 46062000 26.7752 -20.7508 -1.65294 -20.7508 -84.1564 -21.3627 -1.65294 -21.3627 4.95879 GPRESSAVG: 46062000 27.327 -18.8384 -0.791096 -22.479 -84.3168 -22.5618 -2.95576 -23.7429 6.24832 TIMING: 46062000 CPU: 43383.1, 0.00852581/step Wall: 43383.1, 0.00852581/step, 9.32629 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46062000 1850.2293 10357.6789 6871.2212 80.8347 -67823.0622 -450.4498 0.0000 0.0000 21968.3110 -27145.2369 310.4453 -49113.5479 -26968.6883 310.2483 -46.4794 -42.4056 312635.4507 -17.4741 -16.9138 PRESSURE: 46062500 94.006 209.673 -456.665 209.673 99.5321 12.5 -456.665 12.5 -30.9359 GPRESSURE: 46062500 84.8436 178.215 -286.296 147.494 103.859 169.765 -240.221 92.944 21.1427 PRESSAVG: 46062500 -22.3596 -15.3033 43.4044 -15.3033 29.0734 -11.7655 43.4044 -11.7655 -9.28191 GPRESSAVG: 46062500 -24.1262 -15.3153 43.0149 -15.1718 31.2562 -11.3386 42.3593 -11.3823 -7.75905 TIMING: 46062500 CPU: 43387.3, 0.00844409/step Wall: 43387.3, 0.00844409/step, 9.23573 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46062500 1859.9401 10290.6219 6910.4699 75.8651 -67757.2176 -613.4325 0.0000 0.0000 21992.6613 -27241.0917 310.7894 -49233.7530 -27063.7802 310.0887 54.2007 69.9484 311379.1627 -0.8561 -0.2097 LDB: ============= START OF LOAD BALANCING ============== 43391.2 LDB: ============== END OF LOAD BALANCING =============== 43391.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43391.2 LDB: ============= START OF LOAD BALANCING ============== 43391.6 LDB: Largest compute 1074 load 0.038405 is 13.0% of average load 0.295301 LDB: Average compute 0.010175 is 3.4% of average load 0.295301 LDB: TIME 43391.6 LOAD: AVG 0.295301 MAX 0.320564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43391.6 LOAD: AVG 0.295301 MAX 0.320564 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43391.6 LOAD: AVG 0.295301 MAX 0.311055 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43391.6 LDB: =============== DONE WITH MIGRATION ================ 43391.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46063000 372.998 -150.733 227.798 -150.733 -166.968 286.603 227.798 286.603 -326.465 GPRESSURE: 46063000 353.058 -190.884 193.301 -156.508 -177.32 166.695 -26.2284 276.005 -184.537 PRESSAVG: 46063000 -51.1709 -1.10354 47.7914 -1.10354 29.4188 -4.08923 47.7914 -4.08923 2.60702 GPRESSAVG: 46063000 -50.7449 -1.97404 48.3541 -1.07149 27.5532 -4.35978 46.1773 -4.75853 1.59703 TIMING: 46063000 CPU: 43391.5, 0.00841425/step Wall: 43391.5, 0.00841425/step, 9.20192 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46063000 1864.8285 10384.3597 6906.9195 72.0052 -67757.1238 -499.3453 0.0000 0.0000 21892.9740 -27135.3823 309.3807 -49028.3563 -26962.9210 310.1062 -40.1447 -2.9332 311661.4235 -6.3817 -7.1982 PRESSURE: 46063500 99.2756 392.796 381.171 392.796 341.437 -294.165 381.171 -294.165 311.961 GPRESSURE: 46063500 150.166 360.634 397.444 346.8 361.37 -208.652 228.543 -290.143 267.679 PRESSAVG: 46063500 13.3152 11.9119 17.9953 11.9119 53.7283 6.71716 17.9953 6.71716 3.8324 GPRESSAVG: 46063500 13.983 13.0929 17.0348 12.1699 53.7677 8.06944 17.6198 8.12047 4.17357 TIMING: 46063500 CPU: 43395.8, 0.00847557/step Wall: 43395.8, 0.00847557/step, 9.2678 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46063500 1849.8912 10275.7857 6873.4655 78.0159 -67891.6679 -528.8236 0.0000 0.0000 22208.9884 -27134.3448 313.8464 -49343.3332 -26965.4607 310.7502 250.8909 259.7381 311187.5554 23.6253 23.9748 PRESSURE: 46064000 358.262 68.9373 109.291 68.9373 116.405 653.646 109.291 653.646 75.4317 GPRESSURE: 46064000 348.731 -150.025 159.443 73.2403 74.1039 529.493 -164.44 528.754 151.569 PRESSAVG: 46064000 -49.3129 59.0594 13.3532 59.0594 89.505 37.612 13.3532 37.612 24.3006 GPRESSAVG: 46064000 -49.8011 57.6921 14.0749 59.284 88.1951 35.8191 11.6102 37.5697 24.7764 TIMING: 46064000 CPU: 43400, 0.00839956/step Wall: 43400, 0.00839956/step, 9.18352 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46064000 1885.6908 10424.8316 6891.7833 70.1087 -67773.8798 -596.7428 0.0000 0.0000 21943.2516 -27154.9567 310.0912 -49098.2082 -26977.0098 311.1303 183.3662 191.4678 310972.5869 21.4976 21.0568 LDB: ============= START OF LOAD BALANCING ============== 43404.7 LDB: ============== END OF LOAD BALANCING =============== 43404.7 LDB: =============== DONE WITH MIGRATION ================ 43404.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43405.1 LDB: Largest compute 3234 load 0.036610 is 12.4% of average load 0.296238 LDB: Average compute 0.010146 is 3.4% of average load 0.296238 LDB: TIME 43405.1 LOAD: AVG 0.296238 MAX 0.328024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43405.1 LOAD: AVG 0.296238 MAX 0.328024 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43405.1 LOAD: AVG 0.296238 MAX 0.312382 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43405.1 LDB: =============== DONE WITH MIGRATION ================ 43405.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46064500 192.968 -189.987 -331.781 -189.987 131.908 -52.3003 -331.781 -52.3003 -99.2565 GPRESSURE: 46064500 90.0593 -51.8401 -123.271 -331.58 212.312 21.4362 -435.424 50.4938 -33.6743 PRESSAVG: 46064500 -15.1544 38.3163 -16.2593 38.3163 -0.899295 -44.7243 -16.2593 -44.7243 0.281141 GPRESSAVG: 46064500 -15.7544 39.689 -16.6054 37.2841 -0.188347 -44.3127 -14.271 -41.7228 0.395104 TIMING: 46064500 CPU: 43404.2, 0.00844128/step Wall: 43404.2, 0.00844128/step, 9.22796 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46064500 1831.4521 10256.6671 6817.4059 85.7807 -67694.4101 -643.8809 0.0000 0.0000 21877.4545 -27469.5306 309.1614 -49346.9851 -27298.5657 309.2403 75.2068 89.5657 312218.9588 -5.2575 -5.1825 WRITING COORDINATES TO DCD FILE AT STEP 46065000 WRITING COORDINATES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46065000 -130.222 213.556 -114.866 213.556 -236.181 -29.7527 -114.866 -29.7527 -786.725 GPRESSURE: 46065000 -140.763 391.977 -253.593 -131.706 -123.906 -146.499 -63.5423 -72.9998 -793.358 PRESSAVG: 46065000 69.3132 37.2704 32.7432 37.2704 -35.3798 23.181 32.7432 23.181 6.22698 GPRESSAVG: 46065000 70.3894 36.7235 31.7752 36.5008 -34.773 21.8047 33.4121 19.8762 7.09189 TIMING: 46065000 CPU: 43408.5, 0.00854379/step Wall: 43408.5, 0.00854378/step, 9.33883 hours remaining, 3851.804688 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: 46065000 1865.7921 10509.7136 6834.8133 85.0613 -67821.4508 -715.4863 0.0000 0.0000 22057.6458 -27183.9111 311.7077 -49241.5568 -27011.9061 310.2183 -384.3756 -352.6756 310714.3981 13.3868 14.2361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46065000 PRESSURE: 46065500 -95.1866 -123.079 -135.083 -123.079 -34.1097 -84.5733 -135.083 -84.5733 -660.103 GPRESSURE: 46065500 112.069 -358.652 -265.893 -100.136 -228.7 -270.475 -98.5113 30.1975 -640.2 PRESSAVG: 46065500 18.9878 -4.07737 -6.46325 -4.07737 -4.82793 76.04 -6.46325 76.04 -27.4535 GPRESSAVG: 46065500 17.5381 -6.90433 -4.31791 -1.5869 -3.01351 75.1643 -7.20477 77.2336 -25.6412 TIMING: 46065500 CPU: 43412.7, 0.00846987/step Wall: 43412.7, 0.00846987/step, 9.25686 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46065500 1869.3706 10312.2920 6859.3181 87.2689 -67854.1708 -646.4294 0.0000 0.0000 21792.1272 -27580.2233 307.9556 -49372.3505 -27405.3861 309.4131 -263.1330 -252.2768 311803.5044 -4.4312 -3.7055 LDB: ============= START OF LOAD BALANCING ============== 43418.3 LDB: ============== END OF LOAD BALANCING =============== 43418.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43418.3 LDB: ============= START OF LOAD BALANCING ============== 43418.7 LDB: Largest compute 130 load 0.039588 is 13.3% of average load 0.296736 LDB: Average compute 0.010224 is 3.4% of average load 0.296736 LDB: TIME 43418.7 LOAD: AVG 0.296736 MAX 0.32998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43418.7 LOAD: AVG 0.296736 MAX 0.32998 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43418.7 LOAD: AVG 0.296736 MAX 0.312652 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43418.7 LDB: =============== DONE WITH MIGRATION ================ 43418.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46066000 66.8512 319.075 276.944 319.075 -274.228 265.172 276.944 265.172 -147.346 GPRESSURE: 46066000 -26.4986 -41.5939 358.869 214.957 -307.417 187.271 167.128 182.475 13.6875 PRESSAVG: 46066000 -0.172503 -15.1347 42.0199 -15.1347 4.11126 -3.54968 42.0199 -3.54968 6.09318 GPRESSAVG: 46066000 -1.35744 -14.9828 42.4553 -15.7535 4.27801 -4.03752 41.3817 -4.40413 6.05007 TIMING: 46066000 CPU: 43416.9, 0.00849608/step Wall: 43416.9, 0.00849608/step, 9.28433 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46066000 1882.3558 10175.6834 6862.5838 83.5741 -67937.8862 -532.2829 0.0000 0.0000 21993.4344 -27472.5377 310.8003 -49465.9721 -27288.3691 308.9316 -118.2407 -106.7428 310436.4290 3.3440 2.9902 PRESSURE: 46066500 275.007 -203.441 -47.1276 -203.441 749.113 -91.9611 -47.1276 -91.9611 189.388 GPRESSURE: 46066500 381.843 37.0644 -150.788 -200.074 719.099 -367.89 -42.5788 -27.8699 151.737 PRESSAVG: 46066500 32.082 -22.7147 69.1745 -22.7147 -28.4572 -15.8512 69.1745 -15.8512 -2.88146 GPRESSAVG: 46066500 31.0227 -22.6361 70.1586 -22.7469 -29.7686 -15.2856 69.2904 -14.7272 -1.97046 TIMING: 46066500 CPU: 43421.2, 0.00844353/step Wall: 43421.2, 0.00844353/step, 9.22573 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46066500 1891.2098 10384.4249 6874.1773 76.3184 -67908.5976 -535.3242 0.0000 0.0000 21831.3975 -27386.3939 308.5105 -49217.7914 -27206.1264 309.1445 404.5027 417.5596 310461.9947 0.2478 -0.2388 PRESSURE: 46067000 613.565 176.993 -409.231 176.993 614.327 -16.7052 -409.231 -16.7052 -6.18985 GPRESSURE: 46067000 617.159 249.905 -429.303 364.149 665.21 57.5562 -261.882 -80.1335 17.1773 PRESSAVG: 46067000 -13.4275 10.2379 33.3251 10.2379 -12.2778 -23.4823 33.3251 -23.4823 -12.253 GPRESSAVG: 46067000 -12.4541 11.8117 32.4365 10.2782 -11.5915 -23.9373 32.4947 -22.3095 -13.3025 TIMING: 46067000 CPU: 43425.4, 0.0085258/step Wall: 43425.4, 0.0085258/step, 9.31444 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46067000 1831.5917 10451.2475 6843.2139 75.9997 -67768.8377 -694.9134 0.0000 0.0000 22101.6758 -27160.0225 312.3299 -49261.6983 -26980.4263 309.6060 407.2339 433.1820 310840.1374 -12.6527 -12.4494 PRESSURE: 46067500 -323.211 -63.5209 -362.223 -63.5209 336.567 -200.209 -362.223 -200.209 219.697 GPRESSURE: 46067500 -224.221 -159.09 -157.743 -57.3174 389.975 -116.521 -287.363 -78.6117 128.069 PRESSAVG: 46067500 -16.0103 8.14743 -34.3538 8.14743 -1.40782 20.4595 -34.3538 20.4595 -21.0828 GPRESSAVG: 46067500 -15.5839 6.12311 -32.7714 7.73134 -1.66661 20.7938 -32.3537 20.3332 -18.9655 TIMING: 46067500 CPU: 43429.6, 0.00840578/step Wall: 43429.6, 0.00840578/step, 9.18215 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46067500 1898.5853 10442.0786 6881.8713 87.8736 -67895.5141 -624.2881 0.0000 0.0000 21993.6230 -27215.7703 310.8030 -49209.3933 -27040.3417 310.5431 77.6841 97.9414 310630.6073 -12.8336 -12.0720 LDB: ============= START OF LOAD BALANCING ============== 43431.9 LDB: ============== END OF LOAD BALANCING =============== 43431.9 LDB: =============== DONE WITH MIGRATION ================ 43431.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43432.2 LDB: Largest compute 130 load 0.037046 is 12.4% of average load 0.298050 LDB: Average compute 0.010237 is 3.4% of average load 0.298050 LDB: TIME 43432.2 LOAD: AVG 0.29805 MAX 0.321811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43432.2 LOAD: AVG 0.29805 MAX 0.321811 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43432.2 LOAD: AVG 0.29805 MAX 0.314309 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43432.2 LDB: =============== DONE WITH MIGRATION ================ 43432.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46068000 -678.021 -255.883 -395.968 -255.883 237.914 -19.7741 -395.968 -19.7741 344.096 GPRESSURE: 46068000 -717.031 -108.997 -393.991 -197.08 242.608 86.2997 -516.689 44.0448 433.728 PRESSAVG: 46068000 7.95069 14.5448 -7.24455 14.5448 -39.632 69.7568 -7.24455 69.7568 6.14609 GPRESSAVG: 46068000 7.96041 15.8976 -9.21532 12.6961 -39.3384 68.6393 -6.3696 70.8715 5.53969 TIMING: 46068000 CPU: 43433.9, 0.00847312/step Wall: 43433.9, 0.00847312/step, 9.25453 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46068000 1904.0964 10347.6331 6881.7607 83.5612 -67740.1926 -825.0540 0.0000 0.0000 21956.0470 -27392.1482 310.2720 -49348.1952 -27216.4090 310.2646 -32.0039 -13.5651 310807.6101 -8.5118 -8.6128 PRESSURE: 46068500 -473.792 424.457 236.542 424.457 -480.367 -248.161 236.542 -248.161 -982.583 GPRESSURE: 46068500 -406.088 229.075 237.618 439.225 -489.721 -188.188 138.183 -52.1692 -976.007 PRESSAVG: 46068500 9.74534 -33.9535 -15.4447 -33.9535 3.84898 -20.2265 -15.4447 -20.2265 -17.2774 GPRESSAVG: 46068500 9.93724 -33.3142 -15.2625 -33.6359 2.64692 -18.3566 -18.9526 -20.3292 -16.6547 TIMING: 46068500 CPU: 43438.1, 0.00841974/step Wall: 43438.1, 0.00841974/step, 9.19506 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46068500 1908.4284 10295.5867 6881.0896 80.6494 -67824.5639 -834.7246 0.0000 0.0000 22038.6749 -27454.8594 311.4396 -49493.5343 -27284.6324 309.3494 -645.5808 -623.9386 311645.3899 -1.2277 -1.3569 PRESSURE: 46069000 -128.765 -118.485 200.363 -118.485 -777.578 -117.861 200.363 -117.861 -335.443 GPRESSURE: 46069000 -189.356 -278.431 168.81 -223.866 -631.214 -99.9702 40.5115 -53.3999 -360.872 PRESSAVG: 46069000 -59.2966 10.3615 25.9085 10.3615 38.6649 52.0188 25.9085 52.0188 -46.3015 GPRESSAVG: 46069000 -60.1756 9.70043 24.6421 10.7101 39.5723 49.0231 26.3372 53.3904 -46.4905 TIMING: 46069000 CPU: 43442.3, 0.00843357/step Wall: 43442.3, 0.00843357/step, 9.20899 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46069000 1869.5645 10369.9880 6783.5903 92.7273 -67332.4218 -996.0114 0.0000 0.0000 21862.2720 -27350.2911 308.9468 -49212.5631 -27164.1338 309.2213 -413.9288 -393.8137 312275.0436 -22.3111 -22.3646 LDB: ============= START OF LOAD BALANCING ============== 43445.4 LDB: ============== END OF LOAD BALANCING =============== 43445.4 LDB: =============== DONE WITH MIGRATION ================ 43445.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43445.7 LDB: Largest compute 3217 load 0.038371 is 12.9% of average load 0.297088 LDB: Average compute 0.010206 is 3.4% of average load 0.297088 LDB: TIME 43445.7 LOAD: AVG 0.297088 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43445.7 LOAD: AVG 0.297088 MAX 0.325824 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43445.7 LOAD: AVG 0.297088 MAX 0.313051 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43445.7 LDB: =============== DONE WITH MIGRATION ================ 43445.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46069500 -4.65178 217.694 -77.9021 217.694 -145.807 -17.4737 -77.9021 -17.4737 657.89 GPRESSURE: 46069500 134.375 263.137 -211.315 193.177 -161.741 33.1629 9.32856 -23.5519 620.003 PRESSAVG: 46069500 20.6863 18.1997 -39.0716 18.1997 -26.9762 -79.8246 -39.0716 -79.8246 43.3704 GPRESSAVG: 46069500 20.7966 16.5738 -40.3247 16.0385 -26.9146 -78.9135 -38.0785 -82.1474 41.855 TIMING: 46069500 CPU: 43446.5, 0.0084206/step Wall: 43446.5, 0.0084206/step, 9.19366 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46069500 1876.3919 10332.6440 6816.7205 89.0352 -67824.2230 -663.1494 0.0000 0.0000 21974.3688 -27398.2119 310.5309 -49372.5807 -27221.0607 309.6887 169.1438 197.5456 310708.8492 12.3602 11.9123 WRITING COORDINATES TO DCD FILE AT STEP 46070000 WRITING COORDINATES TO RESTART FILE AT STEP 46070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46070000 367.222 -70.7563 -108.687 -70.7563 891.441 -88.2015 -108.687 -88.2015 -61.6162 GPRESSURE: 46070000 488.328 17.7166 49.7758 -11.3746 796.766 21.5128 -128.607 -118.167 -44.3839 PRESSAVG: 46070000 25.1234 -56.424 15.9083 -56.424 -26.6815 19.0633 15.9083 19.0633 10.315 GPRESSAVG: 46070000 25.3853 -54.7596 17.2219 -57.1042 -25.044 20.4148 15.0272 21.323 8.45666 TIMING: 46070000 CPU: 43450.7, 0.00843209/step Wall: 43450.7, 0.00843209/step, 9.20503 hours remaining, 3851.804688 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: 46070000 1860.1954 10385.8246 6831.5824 75.1169 -67968.3034 -502.5606 0.0000 0.0000 22079.5165 -27238.6283 312.0168 -49318.1448 -27069.7962 310.4132 399.0157 413.5699 310186.8723 2.9190 2.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46070000 PRESSURE: 46070500 -79.173 116.313 241.882 116.313 362.228 41.9273 241.882 41.9273 -187.791 GPRESSURE: 46070500 94.3822 29.5183 406.831 145.711 307.002 217.423 151.381 -3.77578 -277.997 PRESSAVG: 46070500 32.4751 -28.696 28.0375 -28.696 -11.0239 -6.68298 28.0375 -6.68298 -28.4307 GPRESSAVG: 46070500 31.7026 -27.973 27.6306 -29.0517 -11.8565 -7.65126 31.0089 -5.98584 -28.1359 TIMING: 46070500 CPU: 43454.9, 0.00841618/step Wall: 43454.9, 0.00841619/step, 9.1865 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46070500 1820.2600 10455.5575 6831.5571 74.4869 -67863.3885 -663.3201 0.0000 0.0000 21862.3200 -27482.5272 308.9475 -49344.8472 -27303.2991 309.8725 31.7545 41.1289 310581.6831 -2.3265 -2.7633 LDB: ============= START OF LOAD BALANCING ============== 43458.8 LDB: ============== END OF LOAD BALANCING =============== 43458.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43458.8 LDB: ============= START OF LOAD BALANCING ============== 43459.2 LDB: Largest compute 1444 load 0.037668 is 12.7% of average load 0.296644 LDB: Average compute 0.010211 is 3.4% of average load 0.296644 LDB: TIME 43459.2 LOAD: AVG 0.296644 MAX 0.324657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43459.2 LOAD: AVG 0.296644 MAX 0.324657 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43459.2 LOAD: AVG 0.296644 MAX 0.312086 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43459.2 LDB: =============== DONE WITH MIGRATION ================ 43459.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46071000 -555.411 241.246 -145.456 241.246 -261.335 236.78 -145.456 236.78 92.8397 GPRESSURE: 46071000 -433.234 183.69 -73.4972 384.049 -175.15 289.17 -111.987 301.878 -50.5975 PRESSAVG: 46071000 43.9519 -15.9501 -35.6265 -15.9501 -20.0904 64.2729 -35.6265 64.2729 3.75174 GPRESSAVG: 46071000 43.9742 -15.8546 -35.1407 -13.4066 -19.2599 63.4388 -33.9122 64.7379 3.98795 TIMING: 46071000 CPU: 43459.1, 0.00841946/step Wall: 43459.1, 0.00841946/step, 9.18891 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46071000 1887.6675 10293.0054 6943.8731 80.1656 -67895.7479 -685.9857 0.0000 0.0000 21978.5815 -27398.4405 310.5904 -49377.0220 -27217.2108 308.9449 -241.3022 -219.6603 309829.6559 9.2044 9.5674 PRESSURE: 46071500 960.455 167.965 -20.6041 167.965 318.961 68.1442 -20.6041 68.1442 415.546 GPRESSURE: 46071500 967.665 188.124 -193.889 150.376 343.966 -42.0475 -22.729 -12.4444 456.669 PRESSAVG: 46071500 -3.81432 -39.1643 -60.4759 -39.1643 -22.4695 30.4081 -60.4759 30.4081 -32.1369 GPRESSAVG: 46071500 -4.17938 -39.4859 -60.543 -37.9817 -23.4351 27.9208 -62.0664 30.847 -31.8347 TIMING: 46071500 CPU: 43463.4, 0.00842333/step Wall: 43463.4, 0.00842333/step, 9.19196 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46071500 1837.3420 10253.2809 6915.8591 87.6975 -67763.2868 -661.9349 0.0000 0.0000 22111.4262 -27219.6161 312.4677 -49331.0423 -27041.3327 309.9598 564.9874 589.4332 309771.8194 -19.4736 -19.8164 PRESSURE: 46072000 412.946 59.8659 148.041 59.8659 163.087 421.613 148.041 421.613 -249.125 GPRESSURE: 46072000 332.288 -162.635 171.052 -78.3485 117.796 366.136 328.248 287.616 -123.343 PRESSAVG: 46072000 17.4561 -29.1494 -8.93011 -29.1494 -42.0409 15.1576 -8.93011 15.1576 -5.6829 GPRESSAVG: 46072000 19.436 -26.3596 -9.87846 -29.0818 -41.0704 18.7863 -8.75031 13.6087 -7.13673 TIMING: 46072000 CPU: 43467.6, 0.00841496/step Wall: 43467.6, 0.00841496/step, 9.18165 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46072000 1800.2092 10366.2807 6821.8764 77.2959 -67577.3979 -680.1379 0.0000 0.0000 21913.3012 -27278.5724 309.6679 -49191.8736 -27106.7163 310.1194 108.9691 108.9134 311231.1354 -10.0892 -9.5904 LDB: ============= START OF LOAD BALANCING ============== 43472.3 LDB: ============== END OF LOAD BALANCING =============== 43472.3 LDB: =============== DONE WITH MIGRATION ================ 43472.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43472.7 LDB: Largest compute 130 load 0.040306 is 13.6% of average load 0.297297 LDB: Average compute 0.010235 is 3.4% of average load 0.297297 LDB: TIME 43472.7 LOAD: AVG 0.297297 MAX 0.319255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43472.7 LOAD: AVG 0.297297 MAX 0.319255 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43472.7 LOAD: AVG 0.297297 MAX 0.313436 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43472.7 LDB: =============== DONE WITH MIGRATION ================ 43472.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46072500 110.396 141.18 3.30512 141.18 14.1366 73.1339 3.30512 73.1339 504.334 GPRESSURE: 46072500 207.04 80.4781 93.6208 213.833 101.096 88.548 201.753 -82.7867 348.224 PRESSAVG: 46072500 3.19624 -8.8485 -32.3376 -8.8485 36.1576 -15.8087 -32.3376 -15.8087 -16.4041 GPRESSAVG: 46072500 4.42084 -8.29339 -30.6473 -8.61449 36.752 -15.7625 -32.469 -16.242 -17.298 TIMING: 46072500 CPU: 43471.8, 0.00841961/step Wall: 43471.8, 0.00841961/step, 9.18556 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46072500 1889.4672 10261.8539 6873.0344 79.2503 -68046.1960 -566.2087 0.0000 0.0000 21849.1716 -27659.6273 308.7617 -49508.7989 -27484.6938 309.3875 209.6221 218.7867 309559.8032 7.6499 7.9583 PRESSURE: 46073000 -702.057 23.2848 -94.8472 23.2848 56.1264 -99.1229 -94.8472 -99.1229 -510.408 GPRESSURE: 46073000 -579.933 -117.712 -116.278 50.6658 -34.802 -146.792 -45.9624 6.55794 -465.203 PRESSAVG: 46073000 -71.5586 -48.2029 -28.5261 -48.2029 35.6927 -27.9456 -28.5261 -27.9456 33.1835 GPRESSAVG: 46073000 -72.8064 -48.6348 -28.1254 -48.9443 37.0433 -27.6503 -27.7547 -25.9382 33.8317 TIMING: 46073000 CPU: 43476, 0.00840549/step Wall: 43476, 0.00840549/step, 9.16898 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46073000 1892.3028 10356.9906 6845.4811 82.8250 -67749.9517 -686.3343 0.0000 0.0000 21998.6478 -27260.0386 310.8740 -49258.6865 -27089.4926 309.4840 -385.4464 -359.9793 310956.6991 -0.8941 -0.6438 PRESSURE: 46073500 -497.646 -130.351 41.9489 -130.351 -2.02271 194.43 41.9489 194.43 249.982 GPRESSURE: 46073500 -458.092 100.569 74.1957 -90.1996 -70.2009 161.47 -106.864 325.982 371.637 PRESSAVG: 46073500 -31.8194 -33.8343 32.4548 -33.8343 -20.742 -12.3132 32.4548 -12.3132 -14.6853 GPRESSAVG: 46073500 -31.2713 -33.0888 32.6036 -33.3226 -21.1111 -13.6945 30.218 -13.7257 -15.1571 TIMING: 46073500 CPU: 43480.2, 0.00839179/step Wall: 43480.2, 0.0083918/step, 9.15288 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46073500 1885.9563 10387.7659 6927.6344 81.8063 -67698.2209 -607.0336 0.0000 0.0000 21762.4352 -27259.6563 307.5360 -49022.0915 -27084.6197 310.0673 -83.2289 -52.2188 310717.4129 -22.4156 -22.5132 LDB: ============= START OF LOAD BALANCING ============== 43485.7 LDB: ============== END OF LOAD BALANCING =============== 43485.7 LDB: =============== DONE WITH MIGRATION ================ 43485.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43486.1 LDB: Largest compute 952 load 0.037895 is 12.7% of average load 0.297819 LDB: Average compute 0.010203 is 3.4% of average load 0.297819 LDB: TIME 43486.1 LOAD: AVG 0.297819 MAX 0.329672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43486.1 LOAD: AVG 0.297819 MAX 0.329672 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43486.1 LOAD: AVG 0.297819 MAX 0.314026 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43486.1 LDB: =============== DONE WITH MIGRATION ================ 43486.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46074000 -216.689 72.3756 115.374 72.3756 -176.402 -45.9744 115.374 -45.9744 97.0206 GPRESSURE: 46074000 -213.519 236.725 75.8622 143.404 -151.873 -139.259 47.5466 -146.768 71.7855 PRESSAVG: 46074000 47.7455 -44.6666 -83.8245 -44.6666 -57.9513 17.9938 -83.8245 17.9938 5.83134 GPRESSAVG: 46074000 48.6103 -43.4271 -85.6759 -42.5709 -57.3033 18.7821 -81.5794 16.3352 4.99132 TIMING: 46074000 CPU: 43484.4, 0.00839284/step Wall: 43484.4, 0.00839284/step, 9.15285 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46074000 1878.7448 10421.9699 6874.9000 92.9175 -67948.0164 -589.0276 0.0000 0.0000 21909.9245 -27358.5873 309.6202 -49268.5119 -27185.5814 310.1836 -98.6901 -97.8687 310099.5696 -1.4582 -1.2339 PRESSURE: 46074500 -227.6 -251.684 -47.0448 -251.684 153.868 -213.897 -47.0448 -213.897 430.089 GPRESSURE: 46074500 -225.465 -345.934 -87.4752 -142.125 145.381 -22.4896 -63.4079 -78.3589 458.186 PRESSAVG: 46074500 23.9047 -63.1728 -24.9131 -63.1728 -4.91645 9.4694 -24.9131 9.4694 8.69335 GPRESSAVG: 46074500 24.1005 -63.3904 -25.5683 -61.8729 -5.19174 9.87844 -23.537 10.6497 10.9684 TIMING: 46074500 CPU: 43488.6, 0.00841714/step Wall: 43488.6, 0.00841715/step, 9.1782 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46074500 1823.2318 10206.0301 6908.9800 84.2322 -67691.2970 -759.1721 0.0000 0.0000 21770.9386 -27657.0564 307.6561 -49427.9950 -27475.3838 308.9802 118.7857 126.0338 310647.3568 9.2272 9.9591 WRITING COORDINATES TO DCD FILE AT STEP 46075000 WRITING COORDINATES TO RESTART FILE AT STEP 46075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46075000 -515.89 -265.612 400.012 -265.612 -309.652 -200.525 400.012 -200.525 60.8763 GPRESSURE: 46075000 -457.718 28.8004 410.291 -260.612 -334.541 -257.264 73.6622 82.3583 48.5122 PRESSAVG: 46075000 3.63753 -91.9366 14.291 -91.9366 -31.3875 26.8747 14.291 26.8747 -11.6128 GPRESSAVG: 46075000 4.89678 -89.7371 13.2258 -92.1969 -31.5007 27.0333 12.374 23.8609 -11.9636 TIMING: 46075000 CPU: 43492.8, 0.0084603/step Wall: 43492.8, 0.0084603/step, 9.22408 hours remaining, 3851.804688 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: 46075000 1896.9504 10363.1807 6871.5806 74.0930 -67580.1784 -791.8757 0.0000 0.0000 21749.6982 -27416.5512 307.3560 -49166.2494 -27247.3943 309.8058 -254.8884 -247.9156 311699.5802 -13.1209 -12.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46075000 PRESSURE: 46075500 -249.674 -172.077 -319.398 -172.077 -424.868 -356.427 -319.398 -356.427 -85.0329 GPRESSURE: 46075500 -414.756 -125.965 -104.347 -103.974 -222.925 -310.572 -329.206 -423.432 -83.4428 PRESSAVG: 46075500 38.7379 -30.4292 -16.9844 -30.4292 -4.37325 15.0641 -16.9844 15.0641 2.79565 GPRESSAVG: 46075500 38.281 -29.7561 -17.7674 -29.8744 -5.39585 15.011 -16.7561 15.523 3.03041 TIMING: 46075500 CPU: 43497, 0.00838981/step Wall: 43497, 0.00838981/step, 9.14606 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46075500 1908.2867 10364.3316 6853.6375 89.3566 -67843.7089 -589.6779 0.0000 0.0000 22027.8161 -27189.9582 311.2862 -49217.7743 -27013.5578 310.2187 -253.1916 -240.3744 311536.5383 12.3868 11.9719 LDB: ============= START OF LOAD BALANCING ============== 43499.2 LDB: ============== END OF LOAD BALANCING =============== 43499.2 LDB: =============== DONE WITH MIGRATION ================ 43499.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43499.6 LDB: Largest compute 754 load 0.039384 is 13.3% of average load 0.296322 LDB: Average compute 0.010162 is 3.4% of average load 0.296322 LDB: TIME 43499.6 LOAD: AVG 0.296322 MAX 0.318607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43499.6 LOAD: AVG 0.296322 MAX 0.318607 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43499.6 LOAD: AVG 0.296322 MAX 0.312168 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43499.6 LDB: =============== DONE WITH MIGRATION ================ 43499.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46076000 -112.523 -135.346 -137.565 -135.346 381.883 138.892 -137.565 138.892 97.5624 GPRESSURE: 46076000 91.4073 -177.565 -123.72 -37.58 321.836 232.723 -201.401 178.12 2.81816 PRESSAVG: 46076000 23.0772 -61.2808 44.4408 -61.2808 -30.7983 -11.6991 44.4408 -11.6991 -2.8092 GPRESSAVG: 46076000 23.7547 -61.4744 44.6919 -59.5318 -29.9752 -13.6542 48.1229 -10.8206 -2.69131 TIMING: 46076000 CPU: 43501.2, 0.00838863/step Wall: 43501.2, 0.00838863/step, 9.14361 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46076000 1829.4636 10353.4927 6892.1239 93.3979 -67712.2587 -782.7206 0.0000 0.0000 22000.9307 -27325.5705 310.9063 -49326.5012 -27162.3479 310.7465 122.3075 138.6872 310728.5698 -3.5101 -2.9706 PRESSURE: 46076500 -368.2 -256.038 187.489 -256.038 -240.286 -252.184 187.489 -252.184 -850.709 GPRESSURE: 46076500 -414.509 -24.7683 294.062 -195.438 -240.79 -83.5655 -2.36282 -211.066 -704.112 PRESSAVG: 46076500 -62.5323 -117.257 -44.6216 -117.257 62.0483 -31.5664 -44.6216 -31.5664 -9.28126 GPRESSAVG: 46076500 -61.2641 -116.431 -45.6519 -116.978 61.7827 -31.6149 -47.4107 -31.2581 -9.90809 TIMING: 46076500 CPU: 43505.4, 0.00848612/step Wall: 43505.4, 0.00848612/step, 9.2487 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46076500 1913.1184 10380.0470 6875.3665 89.2608 -67525.5251 -794.7124 0.0000 0.0000 22104.5407 -26957.9042 312.3704 -49062.4448 -26783.2656 311.9730 -486.3984 -453.1369 312297.3207 -3.2551 -3.1298 PRESSURE: 46077000 -635.746 175.071 -41.6358 175.071 191.587 65.4052 -41.6358 65.4052 43.747 GPRESSURE: 46077000 -545.681 254.278 -104.636 58.0562 105.595 4.93235 -44.2614 151.448 50.8842 PRESSAVG: 46077000 20.2812 -35.581 -21.1119 -35.581 36.1843 25.0338 -21.1119 25.0338 9.06655 GPRESSAVG: 46077000 21.2398 -35.0439 -21.2675 -35.8759 36.3827 24.9487 -21.3219 23.28 8.87928 TIMING: 46077000 CPU: 43509.7, 0.00842716/step Wall: 43509.7, 0.00842716/step, 9.18326 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46077000 1775.9781 10441.4818 6918.3753 77.9282 -67508.1885 -811.6280 0.0000 0.0000 21859.6002 -27246.4529 308.9090 -49106.0531 -27079.3644 310.9385 -133.4706 -129.7339 311685.7302 21.8440 22.1672 LDB: ============= START OF LOAD BALANCING ============== 43512.7 LDB: ============== END OF LOAD BALANCING =============== 43512.7 LDB: =============== DONE WITH MIGRATION ================ 43512.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43513.1 LDB: Largest compute 754 load 0.037000 is 12.4% of average load 0.297451 LDB: Average compute 0.010190 is 3.4% of average load 0.297451 LDB: TIME 43513.1 LOAD: AVG 0.297451 MAX 0.322629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43513.1 LOAD: AVG 0.297451 MAX 0.322629 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43513.1 LOAD: AVG 0.297451 MAX 0.313741 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43513.1 LDB: =============== DONE WITH MIGRATION ================ 43513.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46077500 -852.968 -253.636 -92.648 -253.636 188.55 208.236 -92.648 208.236 -339.596 GPRESSURE: 46077500 -803.881 -254.519 -57.9803 -267.528 177.903 334.426 -52.176 107.732 -289.25 PRESSAVG: 46077500 31.011 -5.81616 -61.2537 -5.81616 -51.1806 5.10179 -61.2537 5.10179 4.46483 GPRESSAVG: 46077500 32.276 -6.33952 -61.2955 -4.7975 -47.6984 5.30414 -61.9325 7.83634 3.35059 TIMING: 46077500 CPU: 43513.9, 0.00845606/step Wall: 43513.9, 0.00845606/step, 9.21358 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46077500 1877.5762 10439.7284 6811.2576 78.8031 -67489.8755 -839.8404 0.0000 0.0000 21886.8521 -27235.4986 309.2942 -49122.3507 -27060.9446 310.0696 -334.6711 -305.0759 311701.6406 -5.2349 -4.0239 PRESSURE: 46078000 -693.73 15.3802 22.0492 15.3802 -361.999 -119.881 22.0492 -119.881 190.073 GPRESSURE: 46078000 -489.455 205.508 88.8561 -34.743 -442.166 -128.763 108.273 -94.9741 96.5137 PRESSAVG: 46078000 13.7989 -18.5806 -22.7682 -18.5806 -30.6212 12.401 -22.7682 12.401 -25.7246 GPRESSAVG: 46078000 13.4332 -17.7529 -24.4693 -19.735 -31.0582 13.1839 -21.8664 12.6596 -26.1434 TIMING: 46078000 CPU: 43518.1, 0.0084713/step Wall: 43518.1, 0.0084713/step, 9.22901 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46078000 1882.4666 10393.2499 6831.7923 75.1449 -67622.7292 -801.8970 0.0000 0.0000 21849.9925 -27391.9800 308.7733 -49241.9725 -27215.6115 309.4033 -288.5521 -278.3689 310481.3303 -14.1823 -14.5895 PRESSURE: 46078500 -4.38836 -331.952 188.729 -331.952 -190.428 -240.927 188.729 -240.927 288.018 GPRESSURE: 46078500 23.444 -177.705 287.929 -335.249 -29.7453 -420.285 362.334 -9.44204 165.523 PRESSAVG: 46078500 1.07421 -39.3079 -27.3279 -39.3079 16.8517 -58.752 -27.3279 -58.752 17.8224 GPRESSAVG: 46078500 2.56351 -41.4493 -26.0574 -38.0014 14.6044 -57.88 -26.3203 -54.7295 18.3252 TIMING: 46078500 CPU: 43522.3, 0.00844169/step Wall: 43522.3, 0.00844169/step, 9.19558 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46078500 1873.2701 10239.6156 6907.8524 74.3239 -67575.2872 -722.4309 0.0000 0.0000 21982.5090 -27220.1471 310.6459 -49202.6561 -27049.8306 310.4586 31.0674 53.0738 311433.9470 11.9161 11.8310 LDB: ============= START OF LOAD BALANCING ============== 43526.3 LDB: ============== END OF LOAD BALANCING =============== 43526.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43526.3 LDB: ============= START OF LOAD BALANCING ============== 43526.6 LDB: Largest compute 130 load 0.037380 is 12.5% of average load 0.298032 LDB: Average compute 0.010233 is 3.4% of average load 0.298032 LDB: TIME 43526.6 LOAD: AVG 0.298032 MAX 0.32492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43526.6 LOAD: AVG 0.298032 MAX 0.32492 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43526.6 LOAD: AVG 0.298032 MAX 0.314232 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43526.6 LDB: =============== DONE WITH MIGRATION ================ 43526.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46079000 -221.984 102.331 -302.788 102.331 -23.804 119.122 -302.788 119.122 292.357 GPRESSURE: 46079000 -188.052 94.6619 -271.739 -22.0215 7.37159 88.3648 -254.26 122.243 293.642 PRESSAVG: 46079000 1.91963 -79.4498 -9.32582 -79.4498 -14.664 -15.0541 -9.32582 -15.0541 17.2774 GPRESSAVG: 46079000 0.736031 -78.1004 -11.2753 -80.748 -14.7302 -13.5964 -12.9245 -17.5547 17.0245 TIMING: 46079000 CPU: 43526.6, 0.0084524/step Wall: 43526.6, 0.0084524/step, 9.20607 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46079000 1824.1457 10374.7932 6894.2724 74.9506 -67727.6637 -658.2931 0.0000 0.0000 21901.7888 -27316.0061 309.5052 -49217.7950 -27149.8990 310.2669 15.5232 37.6539 311037.3020 1.5110 1.0101 PRESSURE: 46079500 306.202 198.816 -95.1513 198.816 618.3 178.45 -95.1513 178.45 316.572 GPRESSURE: 46079500 322.569 38.6011 -140.72 290.592 572.68 33.3645 -314.421 155.968 446.414 PRESSAVG: 46079500 34.2449 -60.2235 -42.3211 -60.2235 -37.4298 -44.571 -42.3211 -44.571 28.9213 GPRESSAVG: 46079500 35.6048 -60.3191 -41.5959 -58.2611 -37.1331 -46.6192 -43.1461 -43.1005 28.0951 TIMING: 46079500 CPU: 43530.7, 0.00837169/step Wall: 43530.7, 0.00837169/step, 9.117 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46079500 1853.2289 10240.3493 6927.2846 92.0585 -67883.2985 -550.3699 0.0000 0.0000 21847.2184 -27473.5287 308.7341 -49320.7471 -27303.6475 309.6382 413.6912 447.2208 310428.7264 8.5788 8.8556 WRITING COORDINATES TO DCD FILE AT STEP 46080000 WRITING COORDINATES TO RESTART FILE AT STEP 46080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46080000 -110.264 -297.343 -370.488 -297.343 46.0446 98.9501 -370.488 98.9501 103.424 GPRESSURE: 46080000 57.3086 -163.717 -285.554 -464.439 -16.6538 121.394 -440.434 18.5149 20.6241 PRESSAVG: 46080000 26.2343 -5.95896 -71.6807 -5.95896 -23.8006 -2.4904 -71.6807 -2.4904 -23.9065 GPRESSAVG: 46080000 27.1515 -5.33612 -71.1653 -5.69867 -23.9916 -0.216749 -70.2142 -4.27975 -22.2616 TIMING: 46080000 CPU: 43535, 0.00843263/step Wall: 43535, 0.00843262/step, 9.18219 hours remaining, 3851.804688 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: 46080000 1922.5149 10287.6169 6850.1266 83.0508 -67936.9973 -605.7869 0.0000 0.0000 21884.1584 -27515.3167 309.2561 -49399.4751 -27341.4012 309.0535 13.0684 20.4263 311790.8700 -7.1576 -6.3672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46080000 LDB: ============= START OF LOAD BALANCING ============== 43539.7 LDB: ============== END OF LOAD BALANCING =============== 43539.7 LDB: =============== DONE WITH MIGRATION ================ 43539.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43540 LDB: Largest compute 754 load 0.037515 is 12.6% of average load 0.297959 LDB: Average compute 0.010251 is 3.4% of average load 0.297959 LDB: TIME 43540.1 LOAD: AVG 0.297959 MAX 0.323509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43540.1 LOAD: AVG 0.297959 MAX 0.323509 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43540.1 LOAD: AVG 0.297959 MAX 0.31306 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43540.1 LDB: =============== DONE WITH MIGRATION ================ 43540.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46080500 993.73 -193.726 -21.6033 -193.726 -115.168 -176.871 -21.6033 -176.871 -150.87 GPRESSURE: 46080500 839.082 -17.3731 -91.5721 -181.034 -103.336 -45.522 29.1568 -148.73 88.416 PRESSAVG: 46080500 8.59331 -22.899 -25.949 -22.899 29.6032 40.3918 -25.949 40.3918 -13.0448 GPRESSAVG: 46080500 10.0069 -24.9803 -25.9092 -24.7407 30.3096 39.6346 -25.3496 41.8955 -11.8205 TIMING: 46080500 CPU: 43539.2, 0.00840657/step Wall: 43539.2, 0.00840657/step, 9.15265 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46080500 1839.0269 10319.0948 6907.7466 83.2882 -68067.6573 -360.6193 0.0000 0.0000 21869.4245 -27409.6957 309.0479 -49279.1202 -27246.4189 309.1244 242.5639 274.7204 310812.2977 8.3839 9.4987 PRESSURE: 46081000 354.31 200.151 -178.177 200.151 1087.07 321.644 -178.177 321.644 1242.78 GPRESSURE: 46081000 309.072 163.644 -53.806 182.256 1058.04 401.274 -200.402 35.954 1284.46 PRESSAVG: 46081000 6.7186 -22.4103 -27.0111 -22.4103 11.3381 -17.6792 -27.0111 -17.6792 5.98516 GPRESSAVG: 46081000 7.59625 -19.0842 -28.5826 -23.6457 10.1106 -19.8325 -26.2554 -18.1782 3.93303 TIMING: 46081000 CPU: 43543.4, 0.00838295/step Wall: 43543.4, 0.00838295/step, 9.12577 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46081000 1792.0669 10236.7657 6906.7480 74.9604 -67903.5640 -340.4271 0.0000 0.0000 22003.4901 -27229.9600 310.9424 -49233.4500 -27066.2063 310.3437 894.7199 883.8581 310992.0208 8.0139 7.2133 PRESSURE: 46081500 -251.25 -158.158 175.146 -158.158 404.354 105.059 175.146 105.059 -405.442 GPRESSURE: 46081500 -286.345 -36.1518 -9.17835 -232.527 489.605 40.4412 -115.641 212.086 -445.777 PRESSAVG: 46081500 -40.4171 -58.417 -78.3279 -58.417 -2.93756 -23.796 -78.3279 -23.796 -7.25261 GPRESSAVG: 46081500 -39.8949 -57.6474 -80.3031 -57.3321 -1.79788 -23.1625 -77.4874 -22.0688 -8.46778 TIMING: 46081500 CPU: 43547.6, 0.00846228/step Wall: 43547.6, 0.00846228/step, 9.21096 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46081500 1840.5344 10198.8100 6852.1068 88.7988 -67475.8328 -825.4645 0.0000 0.0000 22077.1898 -27243.8575 311.9839 -49321.0473 -27064.4377 310.9478 -84.1128 -80.8391 311578.8958 -16.8691 -16.7202 LDB: ============= START OF LOAD BALANCING ============== 43553.2 LDB: ============== END OF LOAD BALANCING =============== 43553.2 LDB: =============== DONE WITH MIGRATION ================ 43553.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43553.5 LDB: Largest compute 140 load 0.040511 is 13.6% of average load 0.296854 LDB: Average compute 0.010195 is 3.4% of average load 0.296854 LDB: TIME 43553.5 LOAD: AVG 0.296854 MAX 0.323151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43553.5 LOAD: AVG 0.296854 MAX 0.323151 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43553.5 LOAD: AVG 0.296854 MAX 0.313131 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43553.6 LDB: =============== DONE WITH MIGRATION ================ 43553.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46082000 -348.979 211.033 65.7187 211.033 150.448 267.305 65.7187 267.305 -572.088 GPRESSURE: 46082000 -383.96 107.274 -141.592 77.6009 56.3529 250.736 298.87 337.662 -421.962 PRESSAVG: 46082000 -54.2101 -3.6184 19.9237 -3.6184 32.2402 28.3264 19.9237 28.3264 -3.58279 GPRESSAVG: 46082000 -53.7036 -4.33074 19.2485 -2.75146 31.9002 28.9913 17.9313 27.4323 -1.38399 TIMING: 46082000 CPU: 43551.8, 0.00846899/step Wall: 43551.8, 0.00846899/step, 9.21709 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46082000 1809.8545 10221.7880 6931.1520 88.5501 -67490.2299 -739.2906 0.0000 0.0000 22103.5414 -27074.6344 312.3563 -49178.1759 -26896.5688 310.9772 -256.8729 -249.8565 312857.5412 -8.5176 -7.7291 PRESSURE: 46082500 79.9828 224.858 -119.23 224.858 302.084 -483.967 -119.23 -483.967 -11.9056 GPRESSURE: 46082500 243.308 183.548 -297.237 245.101 145.44 -385.889 2.05301 -535.716 36.904 PRESSAVG: 46082500 43.6803 19.6212 58.3504 19.6212 11.4345 -19.343 58.3504 -19.343 -2.73059 GPRESSAVG: 46082500 46.242 18.195 58.515 16.8951 11.3883 -18.3329 61.1539 -21.1976 -3.33748 TIMING: 46082500 CPU: 43556, 0.00838967/step Wall: 43556, 0.00838967/step, 9.12959 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46082500 1815.2818 10344.1894 6900.3847 82.3379 -67456.6522 -715.3077 0.0000 0.0000 22044.2179 -26985.5482 311.5180 -49029.7661 -26813.3884 311.3271 123.3871 141.8841 310443.8056 17.4614 18.0976 PRESSURE: 46083000 419.954 -87.5134 462.179 -87.5134 -311.585 -3.61041 462.179 -3.61041 -43.3067 GPRESSURE: 46083000 323.811 -209.073 555.59 22.9787 -128.17 -123.185 608.661 -153.991 4.0242 PRESSAVG: 46083000 -5.51186 1.73438 31.4174 1.73438 -8.85418 53.199 31.4174 53.199 14.7978 GPRESSAVG: 46083000 -5.80388 2.93379 31.0547 0.512457 -8.34059 50.2186 33.4523 52.9955 14.8157 TIMING: 46083000 CPU: 43560.2, 0.00842606/step Wall: 43560.2, 0.00842606/step, 9.16802 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46083000 1910.3115 10332.6460 6905.4073 79.2438 -67488.0637 -627.0603 0.0000 0.0000 21954.3363 -26933.1791 310.2478 -48887.5155 -26764.7865 311.5740 21.6873 66.5551 312982.7437 0.1439 0.2237 PRESSURE: 46083500 133.169 -169.71 -35.4297 -169.71 -385.104 147.451 -35.4297 147.451 -68.4706 GPRESSURE: 46083500 276.294 72.9445 -185.784 -118.04 -466.445 -76.8273 -62.9892 157.238 -57.8936 PRESSAVG: 46083500 9.70292 7.63152 4.49897 7.63152 -48.4942 51.935 4.49897 51.935 -1.12838 GPRESSAVG: 46083500 10.1267 8.48249 5.82083 7.42484 -46.2925 52.9989 3.54469 52.3367 -0.556606 TIMING: 46083500 CPU: 43564.5, 0.00845305/step Wall: 43564.5, 0.00845305/step, 9.19622 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46083500 1835.4282 10363.5011 6885.6518 79.9016 -67279.5810 -852.2339 0.0000 0.0000 22039.0629 -26928.2693 311.4451 -48967.3322 -26765.9477 311.9964 -106.8016 -82.6818 310447.4204 -13.3065 -12.2408 LDB: ============= START OF LOAD BALANCING ============== 43566.7 LDB: ============== END OF LOAD BALANCING =============== 43566.7 LDB: =============== DONE WITH MIGRATION ================ 43566.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43567 LDB: Largest compute 3248 load 0.039835 is 13.4% of average load 0.297968 LDB: Average compute 0.010217 is 3.4% of average load 0.297968 LDB: TIME 43567 LOAD: AVG 0.297968 MAX 0.321082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43567 LOAD: AVG 0.297968 MAX 0.321082 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43567 LOAD: AVG 0.297968 MAX 0.314069 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43567 LDB: =============== DONE WITH MIGRATION ================ 43567 Info: useSync: 1 useProxySync: 0 PRESSURE: 46084000 -324.125 -68.0302 392.481 -68.0302 293.95 374.663 392.481 374.663 817.327 GPRESSURE: 46084000 -207.294 181.369 369.189 34.9911 444.869 69.5653 204.639 411.481 618.718 PRESSAVG: 46084000 -4.15016 -10.722 0.554849 -10.722 -39.7448 12.0416 0.554849 12.0416 7.05253 GPRESSAVG: 46084000 -4.526 -11.4196 -0.268381 -10.1274 -39.0545 10.6187 -3.64331 12.8105 8.03891 TIMING: 46084000 CPU: 43568.7, 0.00842379/step Wall: 43568.7, 0.00842379/step, 9.16321 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46084000 1837.6611 10237.1403 6851.4181 72.8151 -67538.7494 -614.0869 0.0000 0.0000 21797.9806 -27355.8211 308.0383 -49153.8017 -27187.0474 311.5936 262.3842 285.4310 311211.0798 -12.2808 -11.8472 PRESSURE: 46084500 496.044 -179.493 244.522 -179.493 164.044 -5.87053 244.522 -5.87053 -34.0842 GPRESSURE: 46084500 495.55 -178.165 85.3917 -276.007 244.319 -155.746 323.067 95.6425 -70.5054 PRESSAVG: 46084500 14.7298 7.06016 -14.3845 7.06016 17.5344 120.433 -14.3845 120.433 5.7842 GPRESSAVG: 46084500 16.1778 5.15459 -13.9348 6.26859 17.7331 121.439 -10.6359 118.695 5.94573 TIMING: 46084500 CPU: 43572.9, 0.00840649/step Wall: 43572.9, 0.00840649/step, 9.14323 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46084500 1858.7749 10343.7136 6836.1090 67.0409 -67646.7090 -793.5544 0.0000 0.0000 22017.2960 -27317.3290 311.1375 -49334.6250 -27141.6032 310.7825 208.6679 223.1212 310156.5060 12.6828 13.2855 WRITING COORDINATES TO DCD FILE AT STEP 46085000 WRITING COORDINATES TO RESTART FILE AT STEP 46085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46085000 -268.518 -177.841 2.35013 -177.841 480.674 -504.448 2.35013 -504.448 156.434 GPRESSURE: 46085000 -256.377 54.9869 -119.733 -331.982 510.276 -382.015 -63.5435 -345.286 209.958 PRESSAVG: 46085000 -91.8588 -7.63275 -23.1609 -7.63275 -0.687588 65.7203 -23.1609 65.7203 -3.46992 GPRESSAVG: 46085000 -92.2113 -6.7201 -21.1378 -10.5896 -1.31199 66.583 -25.1048 66.7071 -2.1884 TIMING: 46085000 CPU: 43577.1, 0.00845458/step Wall: 43577.1, 0.00845458/step, 9.19436 hours remaining, 3851.804688 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: 46085000 1838.4302 10255.3336 6824.8246 73.1831 -67760.1372 -582.1808 0.0000 0.0000 22085.9692 -27264.5774 312.1080 -49350.5466 -27092.3014 310.0289 122.8634 154.6188 310890.1609 -32.0054 -31.9039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46085000 LDB: ============= START OF LOAD BALANCING ============== 43580.2 LDB: ============== END OF LOAD BALANCING =============== 43580.2 LDB: =============== DONE WITH MIGRATION ================ 43580.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43580.5 LDB: Largest compute 143 load 0.038866 is 13.1% of average load 0.297236 LDB: Average compute 0.010201 is 3.4% of average load 0.297236 LDB: TIME 43580.5 LOAD: AVG 0.297236 MAX 0.330633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43580.5 LOAD: AVG 0.297236 MAX 0.330633 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43580.5 LOAD: AVG 0.297236 MAX 0.313477 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43580.5 LDB: =============== DONE WITH MIGRATION ================ 43580.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46085500 -363.34 20.3167 194.482 20.3167 85.7153 -259.262 194.482 -259.262 -374.684 GPRESSURE: 46085500 -305.117 295.258 176.539 358.049 110.13 -62.3034 147.547 -114.271 -378.73 PRESSAVG: 46085500 -35.821 -21.6115 -31.2057 -21.6115 -11.1286 -2.31469 -31.2057 -2.31469 -14.9286 GPRESSAVG: 46085500 -35.9129 -22.6205 -32.9894 -20.899 -10.8133 -4.17047 -31.6595 -0.791119 -14.1331 TIMING: 46085500 CPU: 43581.3, 0.00842986/step Wall: 43581.3, 0.00842986/step, 9.1663 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46085500 1875.4228 10513.1434 6789.0749 81.7092 -67495.1312 -753.8986 0.0000 0.0000 21993.2139 -26996.4657 310.7972 -48989.6796 -26826.5574 310.7739 -217.4363 -191.2388 310264.4647 -20.6261 -20.2864 PRESSURE: 46086000 -6.76001 108.992 114.661 108.992 406.407 503.893 114.661 503.893 -226.002 GPRESSURE: 46086000 111.183 -23.4398 190.711 166.185 236.9 614.797 182.022 477.086 -81.9462 PRESSAVG: 46086000 7.75547 41.5305 -22.6235 41.5305 10.0692 15.4808 -22.6235 15.4808 37.834 GPRESSAVG: 46086000 7.70033 38.8215 -21.73 40.1912 9.59481 15.2032 -21.2383 13.5524 38.82 TIMING: 46086000 CPU: 43585.5, 0.00845388/step Wall: 43585.5, 0.00845388/step, 9.19125 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46086000 1883.6037 10426.7013 6847.8643 83.2471 -67895.5455 -456.5365 0.0000 0.0000 22135.8789 -26974.7867 312.8133 -49110.6657 -26807.0064 311.4262 57.8818 88.7123 309743.1300 18.5529 18.7050 PRESSURE: 46086500 -93.4338 -59.6369 -8.53041 -59.6369 161.623 257.654 -8.53041 257.654 -873.242 GPRESSURE: 46086500 -97.9043 56.7219 -99.4007 67.0919 144.095 311.861 90.2648 502.647 -837.099 PRESSAVG: 46086500 14.4296 1.5891 -4.9237 1.5891 -32.9156 -1.08864 -4.9237 -1.08864 -34.3329 GPRESSAVG: 46086500 15.3439 4.05483 -3.12077 0.142109 -34.1672 -2.59559 -6.65349 -3.9545 -36.0565 TIMING: 46086500 CPU: 43589.8, 0.0084696/step Wall: 43589.8, 0.0084696/step, 9.20717 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46086500 1860.4458 10456.7144 6814.4997 78.8604 -67633.0543 -908.8627 0.0000 0.0000 21961.0767 -27370.3200 310.3431 -49331.3967 -27195.7360 311.4932 -268.3507 -263.6361 311338.6552 -17.6063 -18.2933 LDB: ============= START OF LOAD BALANCING ============== 43593.7 LDB: ============== END OF LOAD BALANCING =============== 43593.7 LDB: =============== DONE WITH MIGRATION ================ 43593.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43594.1 LDB: Largest compute 754 load 0.040863 is 13.7% of average load 0.297907 LDB: Average compute 0.010219 is 3.4% of average load 0.297907 LDB: TIME 43594.1 LOAD: AVG 0.297907 MAX 0.335417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43594.1 LOAD: AVG 0.297907 MAX 0.335417 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43594.1 LOAD: AVG 0.297907 MAX 0.313892 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43594.1 LDB: =============== DONE WITH MIGRATION ================ 43594.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46087000 520.995 242.529 -24.5867 242.529 112.369 -60.0409 -24.5867 -60.0409 112.13 GPRESSURE: 46087000 438.184 333.895 127.955 155.087 169.305 -72.0188 -99.4141 -97.8523 188.305 PRESSAVG: 46087000 96.139 2.71016 -15.0651 2.71016 -91.8251 61.8462 -15.0651 61.8462 48.2612 GPRESSAVG: 46087000 95.0812 2.47806 -15.4041 4.64799 -91.142 60.7152 -14.6218 63.017 47.0418 TIMING: 46087000 CPU: 43594, 0.00848568/step Wall: 43594, 0.00848568/step, 9.22347 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46087000 1849.8642 10322.5231 6885.5976 89.2638 -67782.6530 -552.2398 0.0000 0.0000 21875.8745 -27311.7696 309.1390 -49187.6441 -27142.4476 309.3404 248.4978 265.2648 310387.5705 17.5250 16.9936 PRESSURE: 46087500 451.762 -399.345 98.0429 -399.345 151.231 -75.8946 98.0429 -75.8946 494.467 GPRESSURE: 46087500 515.619 -397.783 209.388 -568.208 145.783 -52.8072 96.0256 -208.358 480.333 PRESSAVG: 46087500 -15.947 14.1776 38.9733 14.1776 -17.9875 4.77499 38.9733 4.77499 -30.0761 GPRESSAVG: 46087500 -16.0107 15.3565 40.3969 13.7293 -16.9719 5.60737 40.9227 3.16982 -29.0303 TIMING: 46087500 CPU: 43598.2, 0.00837733/step Wall: 43598.2, 0.00837733/step, 9.10453 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46087500 1867.2526 10324.1163 6833.8605 75.4281 -67692.1664 -595.8827 0.0000 0.0000 21943.4290 -27243.9625 310.0937 -49187.3915 -27057.2871 310.6812 365.8199 380.5786 311231.5322 -21.3369 -20.6710 PRESSURE: 46088000 76.2478 -39.3157 20.5412 -39.3157 255.246 479.202 20.5412 479.202 260.523 GPRESSURE: 46088000 162.711 -114.961 -74.9172 -253.188 288.848 299.091 103.658 209.137 256.145 PRESSAVG: 46088000 -15.6328 24.1541 76.8968 24.1541 -40.6798 -29.1463 76.8968 -29.1463 -3.10119 GPRESSAVG: 46088000 -14.4998 24.3534 75.279 23.1137 -40.5743 -29.5514 75.8925 -28.9874 -3.07713 TIMING: 46088000 CPU: 43602.4, 0.00838507/step Wall: 43602.4, 0.00838507/step, 9.11178 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46088000 1890.7660 10229.3682 6885.2409 80.8632 -67775.9218 -616.3299 0.0000 0.0000 21819.5440 -27486.4693 308.3430 -49306.0133 -27316.2525 308.8292 197.3390 235.9013 310553.9284 -19.8046 -19.3838 LDB: ============= START OF LOAD BALANCING ============== 43607.2 LDB: ============== END OF LOAD BALANCING =============== 43607.2 LDB: =============== DONE WITH MIGRATION ================ 43607.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43607.5 LDB: Largest compute 952 load 0.039361 is 13.2% of average load 0.297089 LDB: Average compute 0.010201 is 3.4% of average load 0.297089 LDB: TIME 43607.5 LOAD: AVG 0.297089 MAX 0.323767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43607.5 LOAD: AVG 0.297089 MAX 0.323767 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43607.5 LOAD: AVG 0.297089 MAX 0.3132 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43607.5 LDB: =============== DONE WITH MIGRATION ================ 43607.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46088500 332.89 47.1777 -248.813 47.1777 -83.7747 218.676 -248.813 218.676 -312.709 GPRESSURE: 46088500 288.849 37.2421 -237.69 -27.1031 -114.094 297.454 -189.801 62.601 -157.612 PRESSAVG: 46088500 38.5048 31.0641 -19.5073 31.0641 -54.9824 36.7215 -19.5073 36.7215 -2.54109 GPRESSAVG: 46088500 39.1389 30.6472 -19.8559 30.9136 -54.417 36.6664 -19.1593 38.8214 -1.7197 TIMING: 46088500 CPU: 43606.6, 0.00848533/step Wall: 43606.6, 0.00848533/step, 9.21955 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46088500 1838.9806 10385.7407 6841.7513 82.7747 -67586.1801 -701.2072 0.0000 0.0000 21876.5591 -27261.5809 309.1487 -49138.1399 -27097.2012 309.7950 -21.1982 5.7141 310969.5436 -6.3396 -5.6659 PRESSURE: 46089000 76.4796 243.871 -283.727 243.871 313.302 8.55684 -283.727 8.55684 802.852 GPRESSURE: 46089000 125.598 -8.62458 -119.843 291.063 379.946 125.655 -299.181 -14.9192 738.335 PRESSAVG: 46089000 12.0524 81.0553 -17.6752 81.0553 -38.5712 9.16508 -17.6752 9.16508 17.0402 GPRESSAVG: 46089000 12.6276 80.916 -17.1273 79.7476 -37.4296 12.0677 -19.4953 6.64044 19.4072 TIMING: 46089000 CPU: 43610.9, 0.00843398/step Wall: 43610.9, 0.00843398/step, 9.16258 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46089000 1882.7932 10288.7287 6834.7884 76.1746 -67734.8991 -488.0641 0.0000 0.0000 21994.5761 -27145.9022 310.8165 -49140.4783 -26974.1934 310.2450 397.5448 414.6261 310341.3038 -3.1595 -1.7983 PRESSURE: 46089500 71.1843 -47.0084 222.081 -47.0084 -302.744 61.9253 222.081 61.9253 208.885 GPRESSURE: 46089500 174.076 -291.455 202.307 113.363 -362.63 60.551 450.743 -165.201 213.649 PRESSAVG: 46089500 -17.9357 4.53197 20.0136 4.53197 38.5728 -5.99224 20.0136 -5.99224 8.70864 GPRESSAVG: 46089500 -19.5321 7.82992 18.9873 3.36165 38.2363 -7.68483 21.4432 -3.66376 10.5051 TIMING: 46089500 CPU: 43615.1, 0.00843797/step Wall: 43615.1, 0.00843797/step, 9.16575 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46089500 1855.3956 10426.3220 6849.5674 94.7250 -67213.4538 -820.0869 0.0000 0.0000 21922.9098 -26884.6209 309.8037 -48807.5307 -26713.6506 311.0498 -7.5583 8.3653 312428.6985 9.7819 9.7364 LDB: ============= START OF LOAD BALANCING ============== 43620.7 LDB: ============== END OF LOAD BALANCING =============== 43620.7 LDB: =============== DONE WITH MIGRATION ================ 43620.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43621.1 LDB: Largest compute 3189 load 0.040112 is 13.5% of average load 0.296864 LDB: Average compute 0.010203 is 3.4% of average load 0.296864 LDB: TIME 43621.1 LOAD: AVG 0.296864 MAX 0.321624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43621.1 LOAD: AVG 0.296864 MAX 0.321624 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43621.1 LOAD: AVG 0.296864 MAX 0.31301 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43621.1 LDB: =============== DONE WITH MIGRATION ================ 43621.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46090000 WRITING COORDINATES TO RESTART FILE AT STEP 46090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46090000 57.759 -346.791 85.663 -346.791 305.73 -126.91 85.663 -126.91 -107.094 GPRESSURE: 46090000 112.485 -576.39 123.735 -285.644 288.131 -138.101 87.1906 -171.203 -88.2362 PRESSAVG: 46090000 -23.0883 30.1751 11.9289 30.1751 25.9021 37.8233 11.9289 37.8233 -45.161 GPRESSAVG: 46090000 -20.5035 29.6592 14.4521 29.4915 24.5305 35.8251 9.88634 37.0218 -45.3447 TIMING: 46090000 CPU: 43619.3, 0.00853494/step Wall: 43619.3, 0.00853494/step, 9.2699 hours remaining, 3851.804688 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: 46090000 1875.7881 10372.6048 6843.8489 79.7038 -67658.9068 -707.7794 0.0000 0.0000 22116.0158 -27078.7248 312.5326 -49194.7406 -26892.7649 312.0525 85.4652 104.1265 311234.4819 -14.1157 -13.7726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46090000 PRESSURE: 46090500 168.911 277.934 -13.643 277.934 -668.101 -40.4122 -13.643 -40.4122 271.571 GPRESSURE: 46090500 72.9815 312.848 -77.165 175.358 -525.261 -25.8061 -159.512 -59.3425 312.818 PRESSAVG: 46090500 -32.6417 3.68859 75.5414 3.68859 45.4398 3.78748 75.5414 3.78748 0.0811824 GPRESSAVG: 46090500 -33.5426 4.41742 75.9639 2.86961 46.0083 6.2707 77.4123 5.34484 0.201881 TIMING: 46090500 CPU: 43623.6, 0.00841435/step Wall: 43623.6, 0.00841435/step, 9.13775 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46090500 1899.5416 10245.7228 6782.7210 90.6860 -67429.1104 -772.9296 0.0000 0.0000 22097.2941 -27086.0745 312.2680 -49183.3686 -26908.9580 311.3637 -75.8730 -46.4873 310912.1646 4.2931 4.2225 PRESSURE: 46091000 -330.462 -117.439 64.8842 -117.439 37.8702 -96.6962 64.8842 -96.6962 163.543 GPRESSURE: 46091000 -353.158 -135.953 -44.5642 -11.2611 204.325 -69.421 294.075 21.2053 62.5344 PRESSAVG: 46091000 -5.66586 -0.277931 49.0004 -0.277931 -11.2549 17.3755 49.0004 17.3755 14.622 GPRESSAVG: 46091000 -7.85483 -0.631589 48.8669 0.765201 -11.1442 16.641 48.3007 18.1894 14.5132 TIMING: 46091000 CPU: 43627.8, 0.0084496/step Wall: 43627.8, 0.0084496/step, 9.17485 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46091000 1814.6278 10360.7091 6864.0615 78.2987 -67301.9433 -834.2669 0.0000 0.0000 21963.1948 -27055.3183 310.3730 -49018.5131 -26880.1440 311.3290 -43.0162 -28.7663 311506.7854 -0.7662 -1.4953 PRESSURE: 46091500 -105.68 -188.484 -222.726 -188.484 -197.959 105.169 -222.726 105.169 -119.36 GPRESSURE: 46091500 -139.208 -342.989 -144.631 -193.693 -224.159 30.6856 -299.122 264.013 -33.5458 PRESSAVG: 46091500 -26.8715 -50.7822 26.0152 -50.7822 41.1937 9.24158 26.0152 9.24158 -7.47907 GPRESSAVG: 46091500 -26.9977 -51.3512 26.6255 -51.9251 40.3137 8.67033 25.5632 8.10657 -6.76595 TIMING: 46091500 CPU: 43632, 0.00839789/step Wall: 43632, 0.00839789/step, 9.11754 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46091500 1856.6518 10323.1433 6842.4390 85.2782 -67662.3578 -658.6237 0.0000 0.0000 22072.6875 -27140.7817 311.9203 -49213.4692 -26968.1799 311.0325 -141.0000 -132.3044 311767.5975 2.2810 2.1833 LDB: ============= START OF LOAD BALANCING ============== 43634.2 LDB: ============== END OF LOAD BALANCING =============== 43634.2 LDB: =============== DONE WITH MIGRATION ================ 43634.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43634.6 LDB: Largest compute 3189 load 0.038578 is 13.0% of average load 0.297334 LDB: Average compute 0.010185 is 3.4% of average load 0.297334 LDB: TIME 43634.6 LOAD: AVG 0.297334 MAX 0.327755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43634.6 LOAD: AVG 0.297334 MAX 0.327755 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43634.6 LOAD: AVG 0.297334 MAX 0.313099 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43634.6 LDB: =============== DONE WITH MIGRATION ================ 43634.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46092000 74.8656 33.5408 161.341 33.5408 403.064 277.253 161.341 277.253 -497.558 GPRESSURE: 46092000 230.852 27.5811 219.029 14.0436 186.916 186.556 228.25 197.335 -327.796 PRESSAVG: 46092000 -59.7016 0.0309488 -5.81826 0.0309488 56.7037 29.1104 -5.81826 29.1104 -8.80846 GPRESSAVG: 46092000 -59.8931 -0.829557 -5.98735 -1.78687 56.8725 27.5109 -3.74425 32.389 -8.37063 TIMING: 46092000 CPU: 43636.2, 0.00838981/step Wall: 43636.2, 0.00838981/step, 9.10761 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46092000 1868.9666 10262.6597 6823.7385 81.5095 -67565.6434 -681.5774 0.0000 0.0000 21974.1036 -27236.2430 310.5272 -49210.3466 -27066.6573 309.9918 -6.5430 29.9908 311361.3388 -3.9355 -3.7971 PRESSURE: 46092500 -300.651 195.692 -159.329 195.692 -16.5304 -114.546 -159.329 -114.546 362.988 GPRESSURE: 46092500 -221.187 81.6117 -258.935 181.072 -68.2892 -148.985 -71.0792 95.5019 475.927 PRESSAVG: 46092500 -21.9074 48.9825 -53.876 48.9825 23.0065 -14.1001 -53.876 -14.1001 -16.4086 GPRESSAVG: 46092500 -23.1091 48.476 -53.082 50.2756 24.0355 -14.0007 -53.693 -14.6514 -16.3021 TIMING: 46092500 CPU: 43640.4, 0.0083549/step Wall: 43640.4, 0.0083549/step, 9.06855 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46092500 1907.3323 10396.9848 6842.2675 90.6659 -67591.5117 -585.6091 0.0000 0.0000 22083.8619 -26856.0084 312.0782 -48939.8703 -26689.7001 311.2553 15.2687 62.1505 311003.2883 -5.1032 -5.1253 PRESSURE: 46093000 146.02 58.2449 -84.1432 58.2449 -62.7157 -539.301 -84.1432 -539.301 713.042 GPRESSURE: 46093000 80.3644 163.866 98.1734 -101.524 37.0103 -564.475 -208.914 -208.733 701.229 PRESSAVG: 46093000 3.42449 20.6089 -65.2624 20.6089 14.9628 -32.5131 -65.2624 -32.5131 -0.969955 GPRESSAVG: 46093000 2.92973 24.1978 -65.6195 20.3117 15.1102 -31.3855 -67.511 -33.5667 0.488258 TIMING: 46093000 CPU: 43644.6, 0.00841923/step Wall: 43644.6, 0.00841922/step, 9.1372 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46093000 1840.3931 10348.9051 6838.2832 85.6872 -67485.9618 -756.2648 0.0000 0.0000 22005.8384 -27123.1196 310.9756 -49128.9580 -26962.2452 311.8402 265.4488 272.8679 310446.4679 5.8058 6.1761 LDB: ============= START OF LOAD BALANCING ============== 43647.6 LDB: ============== END OF LOAD BALANCING =============== 43647.6 LDB: =============== DONE WITH MIGRATION ================ 43647.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43648 LDB: Largest compute 952 load 0.039821 is 13.4% of average load 0.297636 LDB: Average compute 0.010212 is 3.4% of average load 0.297636 LDB: TIME 43648 LOAD: AVG 0.297636 MAX 0.318637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43648 LOAD: AVG 0.297636 MAX 0.318637 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43648 LOAD: AVG 0.297636 MAX 0.313226 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43648 LDB: =============== DONE WITH MIGRATION ================ 43648 Info: useSync: 1 useProxySync: 0 PRESSURE: 46093500 114.17 140.436 -100.623 140.436 434.617 -104.865 -100.623 -104.865 494.382 GPRESSURE: 46093500 1.69015 111.898 -138.296 123.67 503.557 -83.1441 -53.1926 -194.905 532.163 PRESSAVG: 46093500 -35.5571 -34.0077 44.8701 -34.0077 8.71336 -47.9824 44.8701 -47.9824 4.2691 GPRESSAVG: 46093500 -35.1137 -34.6878 45.2109 -35.134 7.60072 -48.5979 46.916 -47.6141 4.67046 TIMING: 46093500 CPU: 43648.8, 0.00842105/step Wall: 43648.8, 0.00842105/step, 9.13801 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46093500 1845.8272 10153.3454 6810.2348 82.7949 -67307.7356 -822.2109 0.0000 0.0000 21956.4527 -27281.2916 310.2777 -49237.7443 -27103.8110 310.7572 347.7229 345.8037 311603.4654 -7.5249 -7.6142 PRESSURE: 46094000 -21.9964 -357.685 -527.119 -357.685 -686.698 -97.9417 -527.119 -97.9417 199.144 GPRESSURE: 46094000 -256.006 -329.094 -502.615 -182.474 -566.524 -69.9693 -646.23 -163.525 350.954 PRESSAVG: 46094000 -42.2365 24.257 -16.9222 24.257 78.2023 25.4906 -16.9222 25.4906 1.80502 GPRESSAVG: 46094000 -43.2048 24.055 -16.0292 23.2932 77.5548 25.2933 -20.0606 26.1369 1.02745 TIMING: 46094000 CPU: 43653, 0.00839101/step Wall: 43653, 0.00839101/step, 9.10425 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46094000 1913.2855 10418.1802 6831.0588 77.8836 -67536.2042 -827.6671 0.0000 0.0000 21909.1607 -27214.3023 309.6094 -49123.4631 -27050.3483 310.2193 -169.8502 -157.1919 311266.6897 12.5903 11.7925 PRESSURE: 46094500 -81.4831 470.041 54.9573 470.041 381.006 -191.569 54.9573 -191.569 534.442 GPRESSURE: 46094500 -26.5167 593.744 274.667 366.537 402.367 -157.182 60.7531 -182.671 567.662 PRESSAVG: 46094500 -23.3878 68.7606 -23.9086 68.7606 59.6617 34.7113 -23.9086 34.7113 -7.46972 GPRESSAVG: 46094500 -23.6179 68.1308 -22.9846 68.4618 59.5647 36.2313 -22.16 35.3045 -7.52241 TIMING: 46094500 CPU: 43657.2, 0.00837388/step Wall: 43657.2, 0.00837388/step, 9.08449 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46094500 1853.1657 10335.9255 6903.7682 79.4129 -67689.3330 -534.0579 0.0000 0.0000 21773.2227 -27277.8959 307.6884 -49051.1186 -27115.8084 310.3593 277.9883 314.5043 312091.9155 9.6014 9.4748 LDB: ============= START OF LOAD BALANCING ============== 43661 LDB: ============== END OF LOAD BALANCING =============== 43661 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43661.1 LDB: ============= START OF LOAD BALANCING ============== 43661.4 LDB: Largest compute 952 load 0.039459 is 13.2% of average load 0.298440 LDB: Average compute 0.010222 is 3.4% of average load 0.298440 LDB: TIME 43661.4 LOAD: AVG 0.29844 MAX 0.319258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43661.4 LOAD: AVG 0.29844 MAX 0.319258 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43661.4 LOAD: AVG 0.29844 MAX 0.314538 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43661.4 LDB: =============== DONE WITH MIGRATION ================ 43661.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46095000 WRITING COORDINATES TO RESTART FILE AT STEP 46095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46095000 67.5869 -60.2953 -120.497 -60.2953 -79.9869 -94.2701 -120.497 -94.2701 0.915015 GPRESSURE: 46095000 36.5788 -89.6197 -105.219 -55.9244 -224.579 -76.0576 -42.1384 -48.9695 229.554 PRESSAVG: 46095000 -31.858 96.6665 -23.9226 96.6665 45.9553 88.2365 -23.9226 88.2365 2.53577 GPRESSAVG: 46095000 -32.2004 96.0644 -23.2751 95.1853 44.4145 86.7101 -24.0446 87.759 2.23286 TIMING: 46095000 CPU: 43661.4, 0.00843213/step Wall: 43661.4, 0.00843213/step, 9.14652 hours remaining, 3851.804688 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: 46095000 1861.5478 10311.5477 6824.6809 67.0774 -67861.7152 -541.4578 0.0000 0.0000 21895.3422 -27442.9771 309.4141 -49338.3193 -27261.1012 309.3232 -3.8283 13.8511 312191.6282 5.5444 4.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46095000 PRESSURE: 46095500 135.468 -439.163 -23.0238 -439.163 -401.814 210.555 -23.0238 210.555 -153.128 GPRESSURE: 46095500 96.5707 -329.988 -173.43 -251.359 -329.944 282.352 -12.1845 156.906 -111.535 PRESSAVG: 46095500 2.071 37.0367 12.1897 37.0367 -26.3517 0.641244 12.1897 0.641244 -3.3958 GPRESSAVG: 46095500 1.78365 37.8005 14.1942 37.0393 -24.3103 0.853313 13.6261 2.13467 -4.37714 TIMING: 46095500 CPU: 43665.6, 0.00848053/step Wall: 43665.6, 0.00848053/step, 9.19785 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46095500 1849.3899 10274.9198 6845.3683 82.7884 -67489.2063 -737.7947 0.0000 0.0000 21879.8556 -27294.6790 309.1953 -49174.5346 -27120.6122 309.2076 -139.8247 -114.9693 310540.2183 -9.2255 -8.9679 PRESSURE: 46096000 207.159 -171.902 88.0772 -171.902 -270.703 -325.581 88.0772 -325.581 32.134 GPRESSURE: 46096000 314.082 -3.90999 31.2821 -202.831 -179.887 -400.155 53.8343 -328.459 -64.0254 PRESSAVG: 46096000 6.73895 58.0937 -27.4925 58.0937 -11.874 -27.0579 -27.4925 -27.0579 10.6299 GPRESSAVG: 46096000 7.19381 59.0762 -26.0957 57.2155 -11.5478 -25.6468 -27.0744 -27.9591 10.2444 TIMING: 46096000 CPU: 43669.8, 0.0084263/step Wall: 43669.8, 0.0084263/step, 9.13785 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46096000 1874.9267 10330.5058 6794.0335 75.8558 -67709.0636 -764.0567 0.0000 0.0000 21740.0667 -27657.7318 307.2199 -49397.7985 -27483.7418 308.8487 -10.4699 23.3897 310862.2882 1.8316 1.9634 LDB: ============= START OF LOAD BALANCING ============== 43674.6 LDB: ============== END OF LOAD BALANCING =============== 43674.6 LDB: =============== DONE WITH MIGRATION ================ 43674.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43674.9 LDB: Largest compute 1910 load 0.037745 is 12.7% of average load 0.297703 LDB: Average compute 0.010226 is 3.4% of average load 0.297703 LDB: TIME 43674.9 LOAD: AVG 0.297703 MAX 0.325868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43674.9 LOAD: AVG 0.297703 MAX 0.325868 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43674.9 LOAD: AVG 0.297703 MAX 0.313671 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43674.9 LDB: =============== DONE WITH MIGRATION ================ 43674.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46096500 -389.276 296.746 180.824 296.746 -2.45679 156.933 180.824 156.933 5.69254 GPRESSURE: 46096500 -253.66 219.166 124.679 353.47 -6.05042 64.5739 463.869 31.1331 -118.675 PRESSAVG: 46096500 27.575 38.3347 49.5772 38.3347 -63.4182 -46.2668 49.5772 -46.2668 23.5617 GPRESSAVG: 46096500 26.7599 39.2404 49.0746 40.1765 -64.5625 -45.924 52.1885 -45.3516 24.0681 TIMING: 46096500 CPU: 43674, 0.00841931/step Wall: 43674, 0.00841931/step, 9.1291 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46096500 1837.9230 10445.0010 6865.5550 82.2800 -67805.3645 -589.8589 0.0000 0.0000 21837.3539 -27327.1105 308.5947 -49164.4645 -27160.6155 308.5098 -128.6799 -126.1285 312249.7660 -4.0938 -4.5782 PRESSURE: 46097000 601.374 124.065 240.977 124.065 -146.776 210.755 240.977 210.755 372.526 GPRESSURE: 46097000 725.187 127.74 196.904 80.137 -182.814 171.927 125.433 57.2324 380.534 PRESSAVG: 46097000 43.155 14.5078 34.4573 14.5078 -25.8601 -76.0544 34.4573 -76.0544 20.8989 GPRESSAVG: 46097000 43.9698 13.6135 32.938 16.3153 -28.0019 -73.3876 32.4684 -76.4745 21.3559 TIMING: 46097000 CPU: 43678.2, 0.00841351/step Wall: 43678.2, 0.00841351/step, 9.12165 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46097000 1875.6683 10423.4355 6944.0649 82.2702 -68082.1863 -435.0274 0.0000 0.0000 21996.2613 -27195.5136 310.8403 -49191.7749 -27024.6906 310.3219 275.7081 307.6356 310085.9637 12.7312 12.4413 PRESSURE: 46097500 -215.917 40.9868 338.549 40.9868 411.967 40.534 338.549 40.534 126.216 GPRESSURE: 46097500 -98.7287 -21.1202 448.32 92.3423 430.888 129.935 139.261 -91.0703 125.748 PRESSAVG: 46097500 3.99936 -25.0941 23.8397 -25.0941 -52.9657 -22.3911 23.8397 -22.3911 15.2169 GPRESSAVG: 46097500 3.32739 -23.6789 25.7043 -24.6302 -52.8306 -23.5747 24.2135 -21.4616 14.2676 TIMING: 46097500 CPU: 43682.5, 0.00843699/step Wall: 43682.5, 0.00843699/step, 9.14593 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46097500 1817.1181 10491.7328 6868.2356 80.6955 -67553.8142 -798.6662 0.0000 0.0000 21906.8634 -27187.8350 309.5769 -49094.6984 -27014.5691 311.7035 107.4219 152.6356 310356.7821 -11.2498 -11.7452 LDB: ============= START OF LOAD BALANCING ============== 43688 LDB: ============== END OF LOAD BALANCING =============== 43688 LDB: =============== DONE WITH MIGRATION ================ 43688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43688.4 LDB: Largest compute 952 load 0.041063 is 13.7% of average load 0.298700 LDB: Average compute 0.010244 is 3.4% of average load 0.298700 LDB: TIME 43688.4 LOAD: AVG 0.2987 MAX 0.322092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43688.4 LOAD: AVG 0.2987 MAX 0.322092 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43688.4 LOAD: AVG 0.2987 MAX 0.31478 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43688.4 LDB: =============== DONE WITH MIGRATION ================ 43688.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46098000 424.714 315.572 109.39 315.572 -196.114 -267.021 109.39 -267.021 -77.432 GPRESSURE: 46098000 534.181 307.098 -111.717 206.575 -171.62 -207.47 74.8941 -112.323 -132.65 PRESSAVG: 46098000 11.3919 25.2916 -21.9791 25.2916 30.569 -34.8499 -21.9791 -34.8499 -6.10217 GPRESSAVG: 46098000 10.8735 25.6558 -22.6288 24.5854 29.7389 -34.2992 -22.8238 -33.932 -6.32738 TIMING: 46098000 CPU: 43686.7, 0.0084095/step Wall: 43686.7, 0.0084095/step, 9.11496 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46098000 1870.5252 10339.4153 6827.9201 78.6074 -67736.0083 -804.4191 0.0000 0.0000 21865.0784 -27558.8810 308.9865 -49423.9595 -27381.7481 310.3966 50.3894 76.6372 309794.3513 11.9529 11.4283 PRESSURE: 46098500 -372.219 87.5898 161.944 87.5898 472.682 -366.57 161.944 -366.57 -390.414 GPRESSURE: 46098500 -202.425 285.017 290.825 206.633 315.688 -204.931 29.7542 -266.8 -297.939 PRESSAVG: 46098500 -36.2801 -58.4531 38.3175 -58.4531 -3.30585 -90.962 38.3175 -90.962 16.7503 GPRESSAVG: 46098500 -35.2498 -56.3512 38.9557 -57.6765 -2.36707 -90.0791 37.0062 -90.8105 17.459 TIMING: 46098500 CPU: 43690.8, 0.0083544/step Wall: 43690.8, 0.0083544/step, 9.05408 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46098500 1876.8299 10459.5524 6846.8890 82.4561 -67957.0206 -533.2867 0.0000 0.0000 21992.0998 -27232.4801 310.7815 -49224.5799 -27067.1312 309.5305 -96.6505 -61.5590 311181.6395 -7.6119 -6.7193 PRESSURE: 46099000 -200.469 131.443 -95.1495 131.443 -110.109 -258.681 -95.1495 -258.681 255.549 GPRESSURE: 46099000 -163.13 86.816 -129.528 176.403 -138.259 -298.24 -4.15226 -128.232 323.091 PRESSAVG: 46099000 -39.2211 -36.4327 -7.33082 -36.4327 10.433 27.4776 -7.33081 27.4776 -9.47959 GPRESSAVG: 46099000 -37.2325 -38.0291 -9.44178 -36.8714 12.0781 26.0116 -6.13925 29.3598 -12.8954 TIMING: 46099000 CPU: 43695, 0.00837638/step Wall: 43695, 0.00837638/step, 9.07674 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46099000 1882.5378 10393.4387 6911.5975 84.2432 -67696.5173 -601.1923 0.0000 0.0000 21986.8727 -27039.0197 310.7076 -49025.8924 -26873.7819 311.2919 -18.3428 7.2341 310916.6490 -12.7559 -12.6833 PRESSURE: 46099500 536.017 67.9816 -165.903 67.9816 204.209 -19.5304 -165.903 -19.5304 473.722 GPRESSURE: 46099500 513.215 115.248 -48.7585 135.311 362.482 100.3 -144.799 -122.714 393.752 PRESSAVG: 46099500 15.2546 -33.2853 -15.1466 -33.2853 20.1468 27.7307 -15.1466 27.7307 -39.3166 GPRESSAVG: 46099500 17.195 -32.8726 -15.0767 -33.1376 20.0177 28.5168 -14.3443 28.9359 -40.1831 TIMING: 46099500 CPU: 43699.2, 0.00838988/step Wall: 43699.2, 0.00838988/step, 9.0902 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46099500 1841.7462 10261.5908 6800.4311 85.6471 -67705.3170 -731.0342 0.0000 0.0000 21876.6534 -27570.2825 309.1500 -49446.9359 -27399.4299 310.0101 404.6497 423.1495 310109.9452 -1.3051 -0.9902 LDB: ============= START OF LOAD BALANCING ============== 43701.5 LDB: ============== END OF LOAD BALANCING =============== 43701.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43701.5 LDB: ============= START OF LOAD BALANCING ============== 43701.8 LDB: Largest compute 952 load 0.040921 is 13.7% of average load 0.297753 LDB: Average compute 0.010233 is 3.4% of average load 0.297753 LDB: TIME 43701.8 LOAD: AVG 0.297753 MAX 0.331541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43701.8 LOAD: AVG 0.297753 MAX 0.331541 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43701.8 LOAD: AVG 0.297753 MAX 0.313975 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43701.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43701.8 WRITING COORDINATES TO DCD FILE AT STEP 46100000 WRITING COORDINATES TO RESTART FILE AT STEP 46100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100000 129.799 -92.9912 322.759 -92.9912 -50.3758 247.461 322.759 247.461 454.539 GPRESSURE: 46100000 165.711 -228.948 303.076 -127.751 126.278 260.27 304.129 180.274 332.489 PRESSAVG: 46100000 7.42074 -83.5354 31.1586 -83.5354 -1.2595 -4.26554 31.1586 -4.26554 29.5515 GPRESSAVG: 46100000 8.40268 -85.1111 28.7121 -81.0946 -2.22468 -2.40574 28.5077 -7.67304 29.3746 TIMING: 46100000 CPU: 43703.4, 0.00841586/step Wall: 43703.4, 0.00841586/step, 9.11718 hours remaining, 3851.804688 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: 46100000 1818.2460 10332.9649 6808.7327 83.8078 -67589.2779 -687.0409 0.0000 0.0000 22106.9915 -27125.5760 312.4051 -49232.5675 -26951.1320 309.5608 177.9876 208.1592 310457.2001 11.9043 11.8509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46100000 PRESSURE: 46100500 201.303 74.8616 -287.182 74.8616 -52.056 66.2159 -287.182 66.2159 10.9648 GPRESSURE: 46100500 56.7372 68.4238 -167.089 94.0099 -27.0707 139.552 -292.66 45.8971 135.217 PRESSAVG: 46100500 -7.54032 13.1628 29.5167 13.1628 -25.707 37.5075 29.5167 37.5075 -23.7574 GPRESSAVG: 46100500 -8.98369 12.0594 31.1707 11.8686 -25.5673 36.9493 30.323 38.5352 -25.1481 TIMING: 46100500 CPU: 43707.6, 0.00839122/step Wall: 43707.6, 0.00839121/step, 9.08932 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46100500 1857.5410 10399.8136 6867.2900 78.7971 -67808.4555 -602.8676 0.0000 0.0000 22019.7589 -27188.1226 311.1723 -49207.8815 -27013.0236 310.4324 53.4039 54.9611 311455.4814 -19.0016 -19.8997 PRESSURE: 46101000 -278.234 89.6038 -11.0328 89.6038 -71.8053 -81.5049 -11.0328 -81.5049 226.553 GPRESSURE: 46101000 -231.548 114.592 79.9228 75.0097 -135.89 24.7201 22.6206 -157.187 315.607 PRESSAVG: 46101000 -21.1589 -2.19333 0.820102 -2.19333 -13.5417 -12.8155 0.820102 -12.8155 21.1828 GPRESSAVG: 46101000 -22.2993 -2.48336 0.557838 -2.31148 -14.1325 -12.6735 -0.735374 -14.2658 22.5614 TIMING: 46101000 CPU: 43711.8, 0.00842216/step Wall: 43711.8, 0.00842217/step, 9.12167 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46101000 1916.6780 10442.5671 6842.6198 75.0030 -67188.1684 -870.5110 0.0000 0.0000 21980.3381 -26801.4734 310.6153 -48781.8115 -26637.3020 311.9191 -41.1621 -17.2772 312823.8419 -4.5060 -4.6235 LDB: ============= START OF LOAD BALANCING ============== 43714.9 LDB: ============== END OF LOAD BALANCING =============== 43714.9 LDB: =============== DONE WITH MIGRATION ================ 43714.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43715.2 LDB: Largest compute 952 load 0.037940 is 12.8% of average load 0.296860 LDB: Average compute 0.010191 is 3.4% of average load 0.296860 LDB: TIME 43715.3 LOAD: AVG 0.29686 MAX 0.327948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43715.3 LOAD: AVG 0.29686 MAX 0.327948 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43715.3 LOAD: AVG 0.29686 MAX 0.312876 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43715.3 LDB: =============== DONE WITH MIGRATION ================ 43715.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46101500 447.37 118.396 -375.258 118.396 -557.747 -31.5974 -375.258 -31.5974 41.9345 GPRESSURE: 46101500 470.964 -79.7354 -525.402 282.136 -512.036 -72.1643 -261.938 -218.273 48.1764 PRESSAVG: 46101500 -22.1196 -5.93498 -68.1139 -5.93498 28.1883 -38.0445 -68.1139 -38.0445 -2.96771 GPRESSAVG: 46101500 -23.1588 -5.77868 -69.1521 -5.7756 27.3359 -37.1765 -66.1389 -37.1605 -2.42863 TIMING: 46101500 CPU: 43716, 0.00837414/step Wall: 43716, 0.00837414/step, 9.06849 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46101500 1901.7847 10452.3439 6844.1914 82.1007 -67422.2214 -649.3242 0.0000 0.0000 21983.8522 -26807.2726 310.6649 -48791.1247 -26643.7098 312.8121 -22.8140 2.3680 311802.6312 1.0337 0.5828 PRESSURE: 46102000 287.861 -196.876 -17.4143 -196.876 -113.103 111.498 -17.4143 111.498 900.953 GPRESSURE: 46102000 311.59 -157.896 -96.5042 94.0589 -122.585 15.5213 45.4321 64.0706 896.847 PRESSAVG: 46102000 9.40462 60.8739 -2.91333 60.8739 -30.0773 3.02692 -2.91333 3.02692 -14.1842 GPRESSAVG: 46102000 9.43185 62.6564 -1.20252 61.4368 -31.496 2.08569 -5.45516 2.01216 -15.0294 TIMING: 46102000 CPU: 43720.2, 0.00832364/step Wall: 43720.2, 0.00832363/step, 9.01264 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46102000 1879.7487 10389.5418 6897.2293 72.6644 -67530.9516 -620.7950 0.0000 0.0000 21963.5895 -26948.9729 310.3786 -48912.5624 -26777.2418 312.0435 358.5707 361.9506 312265.5287 -11.6190 -12.3645 PRESSURE: 46102500 800.769 185.375 486.613 185.375 101.963 -41.8438 486.613 -41.8438 596.451 GPRESSURE: 46102500 778.221 283.866 316.438 37.8413 136.937 67.7677 340.347 -102.513 632.8 PRESSAVG: 46102500 21.9001 47.0212 3.18268 47.0212 -12.3119 -0.345748 3.18268 -0.345748 -24.4025 GPRESSAVG: 46102500 22.4167 45.4158 1.79493 46.2859 -12.8416 -0.0204981 2.89668 -0.217388 -25.9774 TIMING: 46102500 CPU: 43724.4, 0.00849027/step Wall: 43724.4, 0.00849027/step, 9.1919 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46102500 1860.4931 10310.3134 6836.8458 83.1623 -67461.9776 -638.1202 0.0000 0.0000 22010.3477 -26998.9355 311.0393 -49009.2832 -26831.8101 311.7297 499.7275 515.9859 310608.6487 -4.9381 -5.4674 LDB: ============= START OF LOAD BALANCING ============== 43728.3 LDB: ============== END OF LOAD BALANCING =============== 43728.3 LDB: =============== DONE WITH MIGRATION ================ 43728.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43728.7 LDB: Largest compute 132 load 0.037681 is 12.7% of average load 0.297620 LDB: Average compute 0.010187 is 3.4% of average load 0.297620 LDB: TIME 43728.7 LOAD: AVG 0.29762 MAX 0.318319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43728.7 LOAD: AVG 0.29762 MAX 0.318319 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43728.7 LOAD: AVG 0.29762 MAX 0.31378 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43728.7 LDB: =============== DONE WITH MIGRATION ================ 43728.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46103000 598.882 309.747 130.462 309.747 1374.61 -163.547 130.462 -163.547 760.772 GPRESSURE: 46103000 483.866 427.044 35.2669 365.009 1521.62 -6.0884 -57.5965 101.525 800.203 PRESSAVG: 46103000 25.479 37.0942 53.5771 37.0942 -25.5079 3.29712 53.5771 3.29712 -1.7754 GPRESSAVG: 46103000 26.1284 38.8229 51.7011 36.6575 -23.6507 2.46473 53.7955 1.95111 -3.76504 TIMING: 46103000 CPU: 43728.7, 0.00843916/step Wall: 43728.7, 0.00843916/step, 9.13539 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46103000 1797.6581 10364.0690 6862.6652 89.7623 -67856.0646 -439.4875 0.0000 0.0000 22152.7757 -27028.6217 313.0521 -49181.3975 -26845.2902 311.7555 911.4224 935.2298 310440.2127 -0.6014 -0.4291 PRESSURE: 46103500 230.637 108.152 -239.418 108.152 -176.021 -404.639 -239.418 -404.639 138.017 GPRESSURE: 46103500 265.363 169.284 -233.714 17.1889 -154.592 -293.423 -13.0482 -266.234 174.011 PRESSAVG: 46103500 -24.7846 10.5793 -30.4172 10.5793 17.4423 -3.71031 -30.4172 -3.71031 15.4664 GPRESSAVG: 46103500 -24.7203 11.1124 -30.1938 13.9551 17.5086 -5.09695 -31.4138 -4.05317 16.3236 TIMING: 46103500 CPU: 43732.8, 0.00832381/step Wall: 43732.8, 0.00832381/step, 9.00937 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46103500 1836.8281 10448.2866 6822.0191 82.9573 -67692.6453 -640.8027 0.0000 0.0000 21986.5740 -27156.7828 310.7034 -49143.3568 -26986.2628 310.4198 64.2111 94.9274 311360.6413 2.7080 3.0373 PRESSURE: 46104000 -392.291 -59.9706 -41.9861 -59.9706 182.623 0.414031 -41.9861 0.414031 -149.448 GPRESSURE: 46104000 -455.571 -128.329 -44.3014 -121.412 280.998 -4.75403 -51.894 102.074 -178.406 PRESSAVG: 46104000 81.8676 34.6797 -0.236133 34.6797 -34.3459 -51.4948 -0.236133 -51.4948 2.32909 GPRESSAVG: 46104000 81.0597 35.8787 -0.815299 34.8626 -35.2315 -51.6971 0.246795 -51.2219 3.07719 TIMING: 46104000 CPU: 43737, 0.00837645/step Wall: 43737, 0.00837645/step, 9.06518 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46104000 1867.9720 10303.9470 6931.5658 76.4498 -67921.2680 -669.0127 0.0000 0.0000 22153.0896 -27257.2565 313.0565 -49410.3461 -27088.5793 310.2762 -119.7055 -117.6597 310128.2894 16.6169 16.3018 LDB: ============= START OF LOAD BALANCING ============== 43741.7 LDB: ============== END OF LOAD BALANCING =============== 43741.7 LDB: =============== DONE WITH MIGRATION ================ 43741.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43742.1 LDB: Largest compute 952 load 0.040118 is 13.5% of average load 0.297561 LDB: Average compute 0.010183 is 3.4% of average load 0.297561 LDB: TIME 43742.1 LOAD: AVG 0.297561 MAX 0.319184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43742.1 LOAD: AVG 0.297561 MAX 0.319184 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43742.1 LOAD: AVG 0.297561 MAX 0.313555 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43742.1 LDB: =============== DONE WITH MIGRATION ================ 43742.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46104500 -229.465 -213.841 -187.341 -213.841 -135.362 -147.623 -187.341 -147.623 14.3092 GPRESSURE: 46104500 -60.3351 -115.719 -43.128 -374.243 -84.1425 -127.454 -166.857 5.31878 -133.416 PRESSAVG: 46104500 27.6353 34.6745 1.5881 34.6745 -50.5321 -36.85 1.5881 -36.85 -15.6033 GPRESSAVG: 46104500 27.5603 36.9845 1.72038 32.5515 -49.246 -38.7116 -1.22202 -35.7034 -16.2353 TIMING: 46104500 CPU: 43741.2, 0.00839472/step Wall: 43741.2, 0.00839472/step, 9.08378 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46104500 1803.2867 10369.0782 6920.7788 86.7556 -67717.0530 -557.1132 0.0000 0.0000 22039.1368 -27055.1301 311.4462 -49094.2669 -26883.2572 311.1874 -116.8396 -92.6310 312412.7212 -12.8333 -12.6403 WRITING COORDINATES TO DCD FILE AT STEP 46105000 WRITING COORDINATES TO RESTART FILE AT STEP 46105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46105000 -25.4768 -52.278 281.56 -52.278 77.2854 -47.4071 281.56 -47.4071 150.786 GPRESSURE: 46105000 107.914 28.4462 122.575 -47.8149 -10.6255 -192.028 266.58 118.404 87.315 PRESSAVG: 46105000 51.9929 14.1693 10.1966 14.1693 -44.0983 -23.1307 10.1966 -23.1307 -18.4585 GPRESSAVG: 46105000 51.4449 14.784 9.28314 14.9307 -45.1456 -22.0325 10.2157 -22.696 -17.3207 TIMING: 46105000 CPU: 43745.4, 0.00837885/step Wall: 43745.4, 0.00837885/step, 9.06545 hours remaining, 3851.804688 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: 46105000 1828.2387 10292.8227 6981.8598 86.8395 -67658.1749 -620.7825 0.0000 0.0000 21870.4279 -27218.7687 309.0621 -49089.1967 -27041.8631 311.4067 67.5316 61.5346 311654.1377 -3.5213 -3.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46105000 PRESSURE: 46105500 -637.821 -234.101 84.7782 -234.101 -268.646 -44.5629 84.7782 -44.5629 693.726 GPRESSURE: 46105500 -565.688 -135.456 58.8983 -95.1226 -191.979 -63.8639 -9.00841 60.3019 554.05 PRESSAVG: 46105500 -23.7148 94.943 -33.6104 94.943 -4.85207 -25.0892 -33.6104 -25.0892 3.1921 GPRESSAVG: 46105500 -25.1184 93.1948 -36.0638 92.1664 -3.8773 -23.9987 -34.6079 -24.9442 3.644 TIMING: 46105500 CPU: 43749.6, 0.00837824/step Wall: 43749.6, 0.00837824/step, 9.06363 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46105500 1822.2610 10251.1519 6892.9341 93.6966 -67493.5200 -773.0891 0.0000 0.0000 21795.1507 -27411.4147 307.9983 -49206.5655 -27235.0780 309.4688 -70.9139 -67.8721 312909.5993 -8.4583 -8.4506 LDB: ============= START OF LOAD BALANCING ============== 43755.2 LDB: ============== END OF LOAD BALANCING =============== 43755.2 LDB: =============== DONE WITH MIGRATION ================ 43755.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43755.5 LDB: Largest compute 952 load 0.039382 is 13.2% of average load 0.297427 LDB: Average compute 0.010223 is 3.4% of average load 0.297427 LDB: TIME 43755.5 LOAD: AVG 0.297427 MAX 0.324654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43755.5 LOAD: AVG 0.297427 MAX 0.324654 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43755.5 LOAD: AVG 0.297427 MAX 0.313725 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43755.5 LDB: =============== DONE WITH MIGRATION ================ 43755.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46106000 -436.831 389.255 29.597 389.255 -1051.95 -6.38186 29.597 -6.38186 503.995 GPRESSURE: 46106000 -428.314 305.868 -8.54629 258.907 -1094.02 -116.942 -8.48445 64.2492 625.18 PRESSAVG: 46106000 2.85824 -12.2195 31.8036 -12.2195 -25.0115 8.49926 31.8036 8.49926 -0.932967 GPRESSAVG: 46106000 0.671091 -11.1028 33.0621 -11.3899 -25.7518 7.56172 31.3564 7.82254 -0.841578 TIMING: 46106000 CPU: 43753.8, 0.00840336/step Wall: 43753.8, 0.00840336/step, 9.08964 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46106000 1872.6944 10495.0384 6816.6672 72.1039 -67578.7998 -696.4059 0.0000 0.0000 21817.5266 -27201.1752 308.3145 -49018.7019 -27039.5255 310.0926 -328.2628 -299.0513 311683.8138 -7.6954 -8.6407 PRESSURE: 46106500 120.76 -364.391 60.2538 -364.391 -553.148 -50.6861 60.2538 -50.6861 -162.121 GPRESSURE: 46106500 96.5693 -375.459 -16.0492 -248.747 -636.418 75.4176 41.9069 45.9633 -84.2764 PRESSAVG: 46106500 -0.433256 -7.90326 -75.4916 -7.90326 23.2397 4.24705 -75.4916 4.24705 -19.2375 GPRESSAVG: 46106500 0.701811 -8.9299 -76.5796 -6.77399 24.305 4.04277 -73.4439 2.60546 -21.4077 TIMING: 46106500 CPU: 43758, 0.00834459/step Wall: 43758, 0.00834459/step, 9.0249 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46106500 1855.0389 10521.6793 6901.7774 83.8724 -67677.1568 -709.6219 0.0000 0.0000 22153.2545 -26871.1562 313.0588 -49024.4107 -26697.4162 312.1068 -198.1695 -208.0416 310429.4729 1.1896 1.1997 PRESSURE: 46107000 -314.062 -132.916 -61.3532 -132.916 -452.761 -253.864 -61.3532 -253.864 -333.306 GPRESSURE: 46107000 -351.644 90.4214 -128.267 31.7911 -499.715 -19.6636 33.7479 95.8492 -212.544 PRESSAVG: 46107000 -4.83652 30.7453 -40.5688 30.7453 -16.5863 -41.7833 -40.5688 -41.7833 -20.9945 GPRESSAVG: 46107000 -4.5934 28.6415 -39.7254 30.8872 -16.4955 -42.6261 -40.9605 -39.7783 -21.79 TIMING: 46107000 CPU: 43762.1, 0.00837951/step Wall: 43762.1, 0.0083795/step, 9.0615 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46107000 1895.1230 10395.8395 6878.3790 87.4018 -67717.3530 -732.1551 0.0000 0.0000 22095.8471 -27096.9176 312.2476 -49192.7647 -26916.4411 312.2374 -366.7095 -354.6343 311766.2245 -14.1391 -14.2930 PRESSURE: 46107500 236.349 32.035 -485.124 32.035 589.838 171.079 -485.124 171.079 245.633 GPRESSURE: 46107500 227.69 -15.4752 -366.18 -180.699 469.303 26.3876 -546.188 -150.959 469.083 PRESSAVG: 46107500 25.0867 69.2975 -94.848 69.2975 -52.8445 29.2449 -94.848 29.2449 -4.18642 GPRESSAVG: 46107500 27.7885 67.0493 -95.0425 67.0142 -54.025 29.0657 -94.2027 26.5411 -3.72975 TIMING: 46107500 CPU: 43766.3, 0.00835199/step Wall: 43766.3, 0.00835199/step, 9.03059 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46107500 1896.0461 10355.5335 6875.7834 80.8749 -67793.0871 -619.8518 0.0000 0.0000 22259.9444 -26944.7566 314.5665 -49204.7010 -26767.9420 312.1128 357.2734 388.6919 311748.0122 -10.6481 -9.9888 LDB: ============= START OF LOAD BALANCING ============== 43768.6 LDB: ============== END OF LOAD BALANCING =============== 43768.6 LDB: =============== DONE WITH MIGRATION ================ 43768.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43768.9 LDB: Largest compute 952 load 0.040073 is 13.5% of average load 0.297053 LDB: Average compute 0.010189 is 3.4% of average load 0.297053 LDB: TIME 43768.9 LOAD: AVG 0.297053 MAX 0.327606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43768.9 LOAD: AVG 0.297053 MAX 0.327606 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43768.9 LOAD: AVG 0.297053 MAX 0.313255 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43768.9 LDB: =============== DONE WITH MIGRATION ================ 43768.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46108000 172.859 66.7724 226.411 66.7724 552.269 -30.8966 226.411 -30.8966 -167.041 GPRESSURE: 46108000 305.694 -85.3064 299.141 27.4835 467.308 -316.829 33.4077 43.4264 -80.5271 PRESSAVG: 46108000 43.7623 58.7431 -46.6391 58.7431 -38.0952 -70.287 -46.6391 -70.287 9.52591 GPRESSAVG: 46108000 43.3412 59.4785 -46.972 59.2058 -34.9104 -69.9285 -45.4954 -69.5613 9.85515 TIMING: 46108000 CPU: 43770.5, 0.0084382/step Wall: 43770.5, 0.0084382/step, 9.12263 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46108000 1875.9119 10421.0344 6872.2046 97.3655 -67923.2777 -485.4958 0.0000 0.0000 22173.1806 -26969.0765 313.3404 -49142.2572 -26792.2794 312.3672 186.0291 230.8251 312111.2361 5.0643 6.0953 PRESSURE: 46108500 79.4818 -49.9832 117.077 -49.9832 -304.183 -59.9566 117.077 -59.9566 3.9854 GPRESSURE: 46108500 84.1964 22.4354 3.75412 -102.348 -140.96 -329.495 79.6246 -34.7103 -64.2321 PRESSAVG: 46108500 39.8746 60.1711 -95.5557 60.1711 -27.3708 17.635 -95.5557 17.635 -18.6452 GPRESSAVG: 46108500 38.6799 59.1395 -95.3081 62.1224 -27.5427 16.8586 -95.5424 19.7884 -19.6924 TIMING: 46108500 CPU: 43774.8, 0.00844374/step Wall: 43774.8, 0.00844374/step, 9.12745 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46108500 1849.7537 10325.6978 6849.9209 91.3286 -67692.9833 -616.6607 0.0000 0.0000 22110.3508 -27082.5920 312.4525 -49192.9429 -26913.0511 312.1682 -73.5719 -40.3318 311661.4677 -2.0471 -2.8517 PRESSURE: 46109000 34.718 -142.85 76.9553 -142.85 622.696 267.708 76.9553 267.708 -349.85 GPRESSURE: 46109000 61.6937 -179.847 185.609 -1.87486 504.541 294.47 118.911 233.443 -172.723 PRESSAVG: 46109000 -29.8272 -56.3958 11.0027 -56.3958 54.0166 75.4107 11.0027 75.4107 24.0249 GPRESSAVG: 46109000 -32.1415 -55.2417 9.42478 -56.154 54.3354 77.8294 11.29 75.6672 25.793 TIMING: 46109000 CPU: 43779, 0.00856085/step Wall: 43779, 0.00856085/step, 9.25286 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46109000 1842.9977 10409.6924 6864.2212 87.3397 -67813.5104 -457.8817 0.0000 0.0000 22111.7771 -26955.3641 312.4727 -49067.1411 -26782.8729 310.9662 102.5213 131.1704 312571.5214 16.0714 15.9956 LDB: ============= START OF LOAD BALANCING ============== 43782.1 LDB: ============== END OF LOAD BALANCING =============== 43782.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43782.1 LDB: ============= START OF LOAD BALANCING ============== 43782.5 LDB: Largest compute 140 load 0.039324 is 13.3% of average load 0.295842 LDB: Average compute 0.010159 is 3.4% of average load 0.295842 LDB: TIME 43782.5 LOAD: AVG 0.295842 MAX 0.324709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43782.5 LOAD: AVG 0.295842 MAX 0.324709 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43782.5 LOAD: AVG 0.295842 MAX 0.311717 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43782.5 LDB: =============== DONE WITH MIGRATION ================ 43782.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46109500 -139.571 -214.137 45.919 -214.137 -264.944 479.613 45.919 479.613 664.046 GPRESSURE: 46109500 -179.977 -99.7639 -3.80354 -61.7396 -139.617 474.433 140.485 449.273 694.745 PRESSAVG: 46109500 11.5504 -66.8722 5.98243 -66.8722 8.59598 10.2993 5.98243 10.2993 -3.68781 GPRESSAVG: 46109500 13.0758 -68.2281 4.85433 -66.3079 5.40387 8.55623 3.49002 10.3996 -4.00272 TIMING: 46109500 CPU: 43783.3, 0.00851801/step Wall: 43783.3, 0.00851801/step, 9.20536 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46109500 1869.9820 10306.1131 6864.8479 76.9598 -67510.7206 -691.9107 0.0000 0.0000 21983.7436 -27100.9849 310.6634 -49084.7285 -26934.3723 311.3334 86.5102 125.0503 312078.4442 5.4862 4.8257 WRITING COORDINATES TO DCD FILE AT STEP 46110000 WRITING COORDINATES TO RESTART FILE AT STEP 46110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46110000 283.983 123.216 -172.405 123.216 209.609 111.209 -172.405 111.209 -118.866 GPRESSURE: 46110000 307.331 -0.677499 -197.977 -1.0664 114.8 -17.5127 -243.215 89.5755 13.3983 PRESSAVG: 46110000 4.48836 -75.0069 -49.3842 -75.0069 -14.1138 3.30888 -49.3842 3.30888 -11.7095 GPRESSAVG: 46110000 4.31349 -75.1248 -48.9465 -75.1925 -14.1938 2.84367 -49.957 3.59513 -12.0867 TIMING: 46110000 CPU: 43787.5, 0.00845115/step Wall: 43787.5, 0.00845115/step, 9.13194 hours remaining, 3851.804688 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: 46110000 1833.7325 10445.4203 6842.7968 71.4061 -67629.6360 -612.9338 0.0000 0.0000 21996.4736 -27052.7405 310.8433 -49049.2142 -26879.1572 310.8180 124.9086 145.1765 313189.0574 -7.1116 -7.3223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46110000 PRESSURE: 46110500 75.2359 102.698 -136.079 102.698 -575.498 159.153 -136.079 159.153 -413.987 GPRESSURE: 46110500 126.247 65.1814 -147.254 231.27 -480.919 153.387 -220.012 242.806 -451.174 PRESSAVG: 46110500 -42.8643 3.94995 -48.3224 3.94995 -28.3909 -24.6298 -48.3224 -24.6298 14.9037 GPRESSAVG: 46110500 -42.4546 4.62058 -47.812 3.87245 -27.5374 -22.8579 -49.5561 -23.3303 15.0649 TIMING: 46110500 CPU: 43791.7, 0.00839801/step Wall: 43791.7, 0.00839801/step, 9.07335 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46110500 1814.7891 10416.8957 6849.8062 90.2959 -67737.7697 -678.9773 0.0000 0.0000 21835.6246 -27409.3354 308.5702 -49244.9600 -27244.5642 310.1588 -304.7497 -268.6150 312559.2356 -18.7838 -18.3090 LDB: ============= START OF LOAD BALANCING ============== 43795.6 LDB: ============== END OF LOAD BALANCING =============== 43795.6 LDB: =============== DONE WITH MIGRATION ================ 43795.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43796 LDB: Largest compute 952 load 0.038691 is 13.0% of average load 0.297142 LDB: Average compute 0.010168 is 3.4% of average load 0.297142 LDB: TIME 43796 LOAD: AVG 0.297142 MAX 0.321542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43796 LOAD: AVG 0.297142 MAX 0.321542 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43796 LOAD: AVG 0.297142 MAX 0.312843 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43796 LDB: =============== DONE WITH MIGRATION ================ 43796 Info: useSync: 1 useProxySync: 0 PRESSURE: 46111000 -224.822 190.189 77.581 190.189 238.991 163.683 77.581 163.683 -425.878 GPRESSURE: 46111000 -169.602 99.6734 198.609 75.1379 168.492 -63.3726 28.5096 87.3487 -398.476 PRESSAVG: 46111000 -35.6476 63.7077 -8.50273 63.7077 55.5459 9.17366 -8.50273 9.17366 -4.75526 GPRESSAVG: 46111000 -35.9504 64.1026 -7.56 65.6354 55.4544 8.07268 -9.85363 9.26776 -3.81132 TIMING: 46111000 CPU: 43795.9, 0.00845369/step Wall: 43795.9, 0.00845369/step, 9.13234 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46111000 1850.5557 10363.5083 6853.5485 76.8535 -67827.9320 -639.5910 0.0000 0.0000 21960.5240 -27362.5329 310.3353 -49323.0569 -27185.2294 310.1598 -137.2364 -133.1956 310779.0487 5.0477 5.2309 PRESSURE: 46111500 252.557 -113.823 488.578 -113.823 398.63 319.128 488.578 319.128 295.642 GPRESSURE: 46111500 314.978 30.7319 505.802 -54.5151 414.253 338.632 446.548 119.091 324.676 PRESSAVG: 46111500 -39.7088 9.03175 3.63825 9.03175 -4.39542 -13.5659 3.63825 -13.5659 30.7195 GPRESSAVG: 46111500 -41.1249 10.3972 3.81552 6.7645 -3.08698 -12.5478 3.92242 -14.5683 30.973 TIMING: 46111500 CPU: 43800.2, 0.00846133/step Wall: 43800.2, 0.00846133/step, 9.13941 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46111500 1867.7074 10221.3792 6805.7342 95.8864 -67539.1003 -778.3632 0.0000 0.0000 22010.4267 -27316.3296 311.0405 -49326.7563 -27144.7353 309.3397 315.6097 351.3021 310578.4824 -4.4616 -4.4130 PRESSURE: 46112000 -861.817 82.5738 328.375 82.5738 -128.509 -66.3219 328.375 -66.3219 -59.7081 GPRESSURE: 46112000 -720.096 -24.4597 318.47 -67.4938 -26.0166 -116.812 288.695 -107.896 -191.208 PRESSAVG: 46112000 -44.5051 54.4289 14.8651 54.4289 11.435 41.0536 14.8651 41.0536 17.0457 GPRESSAVG: 46112000 -44.6191 54.9025 12.5387 53.3383 12.5275 39.0229 16.614 42.1346 17.2456 TIMING: 46112000 CPU: 43804.4, 0.0084224/step Wall: 43804.4, 0.0084224/step, 9.0962 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46112000 1895.4329 10242.5210 6878.0437 85.6775 -67677.6484 -737.1979 0.0000 0.0000 21941.9606 -27371.2106 310.0729 -49313.1712 -27203.6787 310.0927 -350.0113 -312.4402 312017.1548 -5.3414 -4.9487 LDB: ============= START OF LOAD BALANCING ============== 43809.1 LDB: ============== END OF LOAD BALANCING =============== 43809.1 LDB: =============== DONE WITH MIGRATION ================ 43809.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43809.5 LDB: Largest compute 1888 load 0.037632 is 12.7% of average load 0.296646 LDB: Average compute 0.010172 is 3.4% of average load 0.296646 LDB: TIME 43809.5 LOAD: AVG 0.296646 MAX 0.321188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43809.5 LOAD: AVG 0.296646 MAX 0.321188 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43809.5 LOAD: AVG 0.296646 MAX 0.312624 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43809.5 LDB: =============== DONE WITH MIGRATION ================ 43809.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46112500 89.2384 -112.156 -34.0175 -112.156 269.539 -376.082 -34.0175 -376.082 130.572 GPRESSURE: 46112500 -73.089 196.318 54.8964 -112.775 511.727 -482.816 51.5027 -217.672 104.101 PRESSAVG: 46112500 -11.455 -14.5529 -20.5878 -14.5529 84.1046 2.28194 -20.5878 2.28194 -12.3373 GPRESSAVG: 46112500 -8.86515 -15.1882 -19.8966 -13.4816 82.4347 2.30901 -19.3135 2.97984 -11.7871 TIMING: 46112500 CPU: 43808.6, 0.00841048/step Wall: 43808.6, 0.00841048/step, 9.08215 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46112500 1839.5684 10366.5804 6902.4603 86.6071 -67482.9106 -663.7163 0.0000 0.0000 22084.6334 -26866.7774 312.0891 -48951.4107 -26685.8073 310.2265 163.1165 180.9130 311916.2243 20.1041 20.5942 PRESSURE: 46113000 -475.937 -185.419 -759.298 -185.419 -423.979 68.8371 -759.298 68.8371 13.5791 GPRESSURE: 46113000 -320.844 -31.7401 -807.386 -133.42 -494.306 113.854 -425.523 345.193 46.7401 PRESSAVG: 46113000 10.8415 8.03206 -25.1576 8.03206 -29.5589 -6.85808 -25.1576 -6.85808 -3.27751 GPRESSAVG: 46113000 9.33641 7.5283 -25.1319 7.43493 -30.0443 -6.01006 -24.94 -5.66429 -5.07896 TIMING: 46113000 CPU: 43812.8, 0.00836373/step Wall: 43812.8, 0.00836372/step, 9.0305 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46113000 1890.7319 10309.9584 6869.3265 80.0250 -67920.1916 -437.9422 0.0000 0.0000 21909.5016 -27298.5902 309.6142 -49208.0919 -27138.7226 311.4939 -295.4456 -256.1367 312227.2469 -7.3316 -8.5956 PRESSURE: 46113500 424.965 266.14 65.2252 266.14 740.854 160.835 65.2252 160.835 -128.33 GPRESSURE: 46113500 494.386 285.343 25.6526 90.7775 611.511 71.2849 -89.174 308.44 -27.9447 PRESSAVG: 46113500 -89.9421 1.69008 28.0105 1.69008 39.4267 -49.9244 28.0105 -49.9244 -4.3464 GPRESSAVG: 46113500 -90.1219 4.26411 28.6118 0.743694 34.9232 -50.8878 26.1806 -49.1404 -2.99625 TIMING: 46113500 CPU: 43817, 0.0084066/step Wall: 43817, 0.0084066/step, 9.07562 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46113500 1846.5345 10255.6807 6922.1472 88.1354 -68107.8758 -295.0609 0.0000 0.0000 21939.2569 -27351.1820 310.0347 -49290.4389 -27173.5504 310.6436 345.8297 359.3172 311315.2512 -18.2873 -19.3983 LDB: ============= START OF LOAD BALANCING ============== 43822.6 LDB: ============== END OF LOAD BALANCING =============== 43822.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43822.6 LDB: ============= START OF LOAD BALANCING ============== 43822.9 LDB: Largest compute 138 load 0.038665 is 13.0% of average load 0.296466 LDB: Average compute 0.010181 is 3.4% of average load 0.296466 LDB: TIME 43822.9 LOAD: AVG 0.296466 MAX 0.315541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43822.9 LOAD: AVG 0.296466 MAX 0.315541 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43822.9 LOAD: AVG 0.296466 MAX 0.312571 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43822.9 LDB: =============== DONE WITH MIGRATION ================ 43822.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46114000 -540.873 23.5853 37.4946 23.5853 -700.636 491.801 37.4946 491.801 -945.202 GPRESSURE: 46114000 -430.368 186.187 45.5211 83.8655 -704.152 377.559 245.035 461.856 -914.403 PRESSAVG: 46114000 18.7726 -24.9924 -29.0978 -24.9924 -35.6661 -20.1458 -29.0978 -20.1458 2.33463 GPRESSAVG: 46114000 18.8857 -27.9358 -30.4457 -26.1687 -32.6139 -18.5253 -27.2923 -21.5271 2.66379 TIMING: 46114000 CPU: 43821.2, 0.00844232/step Wall: 43821.2, 0.00844232/step, 9.11302 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46114000 1894.1829 10442.4437 6899.1186 77.1303 -67387.4958 -916.1773 0.0000 0.0000 21959.5205 -27031.2771 310.3211 -48990.7976 -26856.0161 310.6012 -728.9037 -682.9744 311840.9068 -4.8529 -3.6881 PRESSURE: 46114500 -684.435 -351.656 331.006 -351.656 -379.691 -248.479 331.006 -248.479 178.977 GPRESSURE: 46114500 -687.831 -281.174 299.912 -516.104 -331.684 -97.0725 294.77 97.9064 181.654 PRESSAVG: 46114500 27.0517 24.3254 -1.85987 24.3254 -29.9763 52.0467 -1.85987 52.0467 -0.0369294 GPRESSAVG: 46114500 28.0519 24.3302 0.846326 22.6297 -30.0327 51.8926 -4.62464 52.5358 0.748961 TIMING: 46114500 CPU: 43825.4, 0.00840851/step Wall: 43825.4, 0.00840851/step, 9.07535 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46114500 1936.3516 10343.1995 6903.0386 79.3311 -67491.4477 -757.4267 0.0000 0.0000 21946.1717 -27040.7820 310.1324 -48986.9537 -26868.5218 312.2293 -295.0495 -279.2872 312244.0560 -0.9872 -0.4106 WRITING COORDINATES TO DCD FILE AT STEP 46115000 WRITING COORDINATES TO RESTART FILE AT STEP 46115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46115000 -428.103 -90.5198 -124.969 -90.5198 -207.064 -207.661 -124.969 -207.661 111.512 GPRESSURE: 46115000 -220.154 -141.114 -77.3431 -303.669 -350.538 -36.5602 -100.251 -115.348 125.984 PRESSAVG: 46115000 29.4166 -8.09841 8.38796 -8.09841 -44.5929 -9.47778 8.38796 -9.47778 7.30281 GPRESSAVG: 46115000 28.8802 -10.2456 8.29185 -6.43255 -43.995 -9.23958 9.02011 -8.26406 6.9609 TIMING: 46115000 CPU: 43829.6, 0.00843432/step Wall: 43829.6, 0.00843432/step, 9.10204 hours remaining, 3851.804688 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: 46115000 1946.2725 10423.7566 6888.2424 92.6066 -67830.3876 -622.2634 0.0000 0.0000 21842.6453 -27259.1276 308.6694 -49101.7728 -27092.0558 310.6619 -174.5519 -148.2358 311404.5580 -2.6245 -2.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46115000 PRESSURE: 46115500 115.083 -365.749 -131.139 -365.749 -62.7556 249.728 -131.139 249.728 155.29 GPRESSURE: 46115500 68.6948 -162.366 -318.228 -325.925 -11.0156 197.293 -82.4482 -79.0561 204.418 PRESSAVG: 46115500 19.2721 11.8146 -45.0079 11.8146 -8.5336 -13.7053 -45.0079 -13.7053 10.025 GPRESSAVG: 46115500 17.805 14.0739 -44.2408 11.4622 -7.0984 -13.2566 -45.898 -13.8246 11.6735 TIMING: 46115500 CPU: 43833.9, 0.0084598/step Wall: 43833.9, 0.0084598/step, 9.12836 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46115500 1847.1734 10420.2361 6854.7555 79.2075 -67528.3736 -812.0752 0.0000 0.0000 21974.8856 -27164.1908 310.5382 -49139.0764 -26994.9395 310.4086 69.2057 87.3659 310054.2363 6.9212 7.4600 LDB: ============= START OF LOAD BALANCING ============== 43836.1 LDB: ============== END OF LOAD BALANCING =============== 43836.1 LDB: =============== DONE WITH MIGRATION ================ 43836.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43836.4 LDB: Largest compute 952 load 0.040359 is 13.5% of average load 0.297885 LDB: Average compute 0.010223 is 3.4% of average load 0.297885 LDB: TIME 43836.4 LOAD: AVG 0.297885 MAX 0.321086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43836.4 LOAD: AVG 0.297885 MAX 0.321086 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43836.4 LOAD: AVG 0.297885 MAX 0.313104 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43836.4 LDB: =============== DONE WITH MIGRATION ================ 43836.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46116000 -505.309 30.9982 3.68094 30.9982 -108.078 4.04641 3.68094 4.04641 -426.102 GPRESSURE: 46116000 -309.121 10.1575 -65.8616 -65.6112 -310.206 29.0622 65.9229 -124.441 -357.441 PRESSAVG: 46116000 -43.9702 16.4217 -98.1677 16.4217 -7.52475 1.07995 -98.1677 1.07995 -16.0815 GPRESSAVG: 46116000 -42.8934 14.9814 -97.1884 17.7215 -8.38374 1.81852 -96.6493 0.137561 -14.2082 TIMING: 46116000 CPU: 43838.1, 0.0084452/step Wall: 43838.1, 0.0084452/step, 9.11143 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46116000 1899.8273 10447.8141 6831.2185 69.7941 -67744.8483 -681.3834 0.0000 0.0000 21997.4752 -27180.1026 310.8574 -49177.5778 -27016.2127 310.4527 -346.4964 -325.5895 311341.4454 -22.5255 -21.8285 PRESSURE: 46116500 -80.9271 -119.435 317.397 -119.435 205.368 -152.943 317.397 -152.943 465.623 GPRESSURE: 46116500 -2.86295 -140.602 95.6298 -232.985 127.137 -66.2287 -27.1047 -265.446 513.948 PRESSAVG: 46116500 -40.5659 -5.04029 -60.1238 -5.04029 19.7667 -33.8705 -60.1238 -33.8705 0.989241 GPRESSAVG: 46116500 -37.951 -5.46823 -61.1629 -2.25265 19.2123 -34.8774 -60.6895 -33.821 0.165738 TIMING: 46116500 CPU: 43842.3, 0.00839972/step Wall: 43842.3, 0.00839972/step, 9.0612 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46116500 1897.2890 10352.5227 6841.7073 91.4470 -68239.6355 -265.1561 0.0000 0.0000 21932.0300 -27389.7957 309.9326 -49321.8257 -27215.6784 310.4130 196.6879 212.7406 310578.5961 -6.6033 -6.1910 PRESSURE: 46117000 34.3387 -83.0222 -220.187 -83.0222 246.104 -214.044 -220.187 -214.044 265.4 GPRESSURE: 46117000 106.255 -46.4887 -233.08 171.218 272.315 -138.691 -261.103 -76.1829 182.842 PRESSAVG: 46117000 41.7868 -0.829887 -39.0225 -0.829887 1.00073 50.8811 -39.0225 50.8811 38.6198 GPRESSAVG: 46117000 41.7198 -3.12225 -37.8418 -1.73216 0.0621296 50.4907 -38.7134 50.7156 39.7239 TIMING: 46117000 CPU: 43846.5, 0.00847577/step Wall: 43846.5, 0.00847577/step, 9.14206 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46117000 1795.2470 10374.5352 6894.4524 76.6352 -67769.0992 -572.8750 0.0000 0.0000 21902.3843 -27298.7200 309.5137 -49201.1043 -27126.1303 310.2906 181.9473 187.1373 309906.6220 27.1358 27.1686 LDB: ============= START OF LOAD BALANCING ============== 43849.6 LDB: ============== END OF LOAD BALANCING =============== 43849.6 LDB: =============== DONE WITH MIGRATION ================ 43849.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43849.9 LDB: Largest compute 952 load 0.041906 is 14.1% of average load 0.297712 LDB: Average compute 0.010251 is 3.4% of average load 0.297712 LDB: TIME 43849.9 LOAD: AVG 0.297712 MAX 0.322408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43849.9 LOAD: AVG 0.297712 MAX 0.322408 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43849.9 LOAD: AVG 0.297712 MAX 0.312821 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43849.9 LDB: =============== DONE WITH MIGRATION ================ 43849.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46117500 -87.1913 -91.4749 108.047 -91.4749 -264.551 47.7418 108.047 47.7418 -46.8805 GPRESSURE: 46117500 59.4448 -104.64 -7.37389 -96.6157 -170.813 -18.3741 391.103 54.0376 -280.088 PRESSAVG: 46117500 -9.73418 43.4501 -47.8921 43.4501 19.9437 -4.75524 -47.8921 -4.75524 7.1416 GPRESSAVG: 46117500 -10.1613 46.7427 -47.9415 45.4826 20.427 -6.69338 -46.5783 -8.74483 8.37919 TIMING: 46117500 CPU: 43850.8, 0.00848736/step Wall: 43850.8, 0.00848736/step, 9.15338 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46117500 1926.7265 10476.8137 6849.4441 77.5677 -67985.6204 -527.8596 0.0000 0.0000 22018.5225 -27164.4054 311.1549 -49182.9279 -26987.6767 311.1083 -132.8742 -130.4851 311028.5830 5.7837 6.2150 PRESSURE: 46118000 -136.637 -48.1925 460.999 -48.1925 -318.925 161.728 460.999 161.728 341.939 GPRESSURE: 46118000 -37.0602 -152.074 314.242 -232.123 -212.009 144.964 487.625 257.67 200.552 PRESSAVG: 46118000 -5.69451 27.0445 5.80407 27.0445 -11.56 91.3865 5.80407 91.3865 -5.90173 GPRESSAVG: 46118000 -6.40476 27.5507 7.48683 26.6174 -11.9167 91.4287 3.8329 91.2213 -5.28161 TIMING: 46118000 CPU: 43855, 0.00853037/step Wall: 43855, 0.00853038/step, 9.19859 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46118000 1877.3845 10320.5036 6938.3835 84.5640 -67740.2071 -570.8975 0.0000 0.0000 21971.1942 -27119.0748 310.4860 -49090.2690 -26934.2124 310.2831 -37.8744 -16.1726 312185.0400 -7.7188 -7.8677 PRESSURE: 46118500 -310.48 -25.424 315.3 -25.424 -182.302 -314.709 315.3 -314.709 2.64844 GPRESSURE: 46118500 -233.283 184.596 342.002 -160.344 -140.079 -337.275 298.695 -223.214 -25.3941 PRESSAVG: 46118500 2.58458 -4.11546 -4.87559 -4.11546 -17.9364 13.0992 -4.87559 13.0992 7.83764 GPRESSAVG: 46118500 4.77067 -3.72407 -6.33394 -5.48381 -18.2468 13.5641 -3.5545 12.78 8.54335 TIMING: 46118500 CPU: 43859.3, 0.00845593/step Wall: 43859.3, 0.00845593/step, 9.11714 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46118500 1921.6388 10275.1954 6872.7436 78.4698 -67812.5223 -557.7768 0.0000 0.0000 22064.2837 -27157.9678 311.8015 -49222.2514 -26986.6472 310.4166 -163.3780 -132.9187 311383.4752 -2.5047 -1.6442 LDB: ============= START OF LOAD BALANCING ============== 43863.2 LDB: ============== END OF LOAD BALANCING =============== 43863.2 LDB: =============== DONE WITH MIGRATION ================ 43863.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43863.5 LDB: Largest compute 130 load 0.041299 is 13.9% of average load 0.296655 LDB: Average compute 0.010181 is 3.4% of average load 0.296655 LDB: TIME 43863.5 LOAD: AVG 0.296655 MAX 0.324485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43863.5 LOAD: AVG 0.296655 MAX 0.324485 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43863.5 LOAD: AVG 0.296655 MAX 0.3129 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43863.5 LDB: =============== DONE WITH MIGRATION ================ 43863.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46119000 -234.226 406.6 -641.022 406.6 -334.922 -399.577 -641.022 -399.577 -464.629 GPRESSURE: 46119000 -193.981 277.717 -706.322 171.254 -333.192 -340.622 -583.366 -185.761 -432.102 PRESSAVG: 46119000 69.7333 34.2579 -33.567 34.2579 -98.6862 46.1441 -33.567 46.1441 -3.94393 GPRESSAVG: 46119000 68.9679 34.9287 -33.3107 34.7391 -99.7166 46.6428 -31.5498 44.9823 -2.6718 TIMING: 46119000 CPU: 43863.5, 0.00851857/step Wall: 43863.5, 0.00851857/step, 9.18349 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46119000 1891.2115 10254.8958 6880.4850 79.0529 -67643.8142 -796.1305 0.0000 0.0000 22026.7515 -27307.5481 311.2711 -49334.2996 -27134.5519 310.9415 -344.5921 -319.7584 311434.9703 -10.9656 -11.1402 PRESSURE: 46119500 -687.819 -350.172 313.77 -350.172 -712.979 -172.326 313.77 -172.326 90.2222 GPRESSURE: 46119500 -655.79 -315.069 398.812 -225.363 -615.312 -140.74 139.697 50.4643 37.4558 PRESSAVG: 46119500 -62.0079 17.151 36.9502 17.151 43.8367 -0.827021 36.9502 -0.827021 -20.8336 GPRESSAVG: 46119500 -61.3668 16.3913 36.0024 15.9006 43.9566 -4.542 39.0674 -1.84105 -22.2244 TIMING: 46119500 CPU: 43867.7, 0.00842363/step Wall: 43867.7, 0.00842363/step, 9.07998 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46119500 1868.1648 10235.1043 6876.1298 83.5969 -67546.8648 -811.4136 0.0000 0.0000 22003.4064 -27291.8763 310.9412 -49295.2827 -27114.1927 308.8464 -436.8588 -411.2152 312222.0569 -13.0016 -13.2115 WRITING COORDINATES TO DCD FILE AT STEP 46120000 WRITING COORDINATES TO RESTART FILE AT STEP 46120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46120000 -210.659 -420.132 69.5822 -420.132 -476.626 -42.8721 69.5822 -42.8721 347.286 GPRESSURE: 46120000 -218.593 -441.622 75.3673 -247.642 -485.249 47.0117 -79.7837 -149.738 406.983 PRESSAVG: 46120000 -11.8036 -13.6673 -22.0683 -13.6673 -0.996558 -4.54067 -22.0683 -4.54067 -3.21036 GPRESSAVG: 46120000 -12.4886 -13.9091 -20.1889 -10.0502 -2.09324 -2.6519 -23.242 -6.44565 -2.02897 TIMING: 46120000 CPU: 43871.9, 0.0084518/step Wall: 43871.9, 0.0084518/step, 9.10916 hours remaining, 3851.804688 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: 46120000 1836.5838 10383.2235 6879.0002 83.1191 -67838.0489 -527.7176 0.0000 0.0000 22053.7603 -27130.0797 311.6528 -49183.8401 -26958.7924 309.5170 -113.3329 -98.9531 311229.3556 -5.3368 -5.5369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46120000 LDB: ============= START OF LOAD BALANCING ============== 43876.7 LDB: ============== END OF LOAD BALANCING =============== 43876.7 LDB: =============== DONE WITH MIGRATION ================ 43876.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43877.1 LDB: Largest compute 132 load 0.040252 is 13.5% of average load 0.298264 LDB: Average compute 0.010263 is 3.4% of average load 0.298264 LDB: TIME 43877.1 LOAD: AVG 0.298264 MAX 0.321292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43877.1 LOAD: AVG 0.298264 MAX 0.321292 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43877.1 LOAD: AVG 0.298264 MAX 0.314569 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43877.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43877.1 PRESSURE: 46120500 -116.778 -403.519 18.8713 -403.519 -370.761 421.995 18.8713 421.995 581.285 GPRESSURE: 46120500 -104.414 -473.494 93.7372 -158.493 -145.976 253.249 38.8291 260.072 394.469 PRESSAVG: 46120500 -24.1028 -26.7795 -58.5555 -26.7795 4.74581 15.6525 -58.5555 15.6525 41.0663 GPRESSAVG: 46120500 -21.9505 -26.7093 -59.6178 -25.1161 3.99844 16.2562 -57.4464 15.8155 40.914 TIMING: 46120500 CPU: 43876.2, 0.00849693/step Wall: 43876.2, 0.00849693/step, 9.15663 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46120500 1901.9947 10332.7437 6871.3093 73.6957 -67485.0840 -808.0330 0.0000 0.0000 21984.0573 -27129.3164 310.6678 -49113.3737 -26959.6219 311.9549 31.2484 48.0264 310248.9913 7.2365 7.6540 PRESSURE: 46121000 394.045 254.708 166.663 254.708 -19.9691 208.53 166.663 208.53 -874.525 GPRESSURE: 46121000 517.053 91.0791 215.537 198.704 -103.022 292.087 95.8428 108.911 -841.612 PRESSAVG: 46121000 -19.281 -20.7021 37.878 -20.7021 -41.3743 8.59306 37.878 8.59306 -8.44115 GPRESSAVG: 46121000 -19.334 -19.8602 37.3347 -20.1524 -41.3285 8.58735 37.787 8.21833 -8.7743 TIMING: 46121000 CPU: 43880.4, 0.00841188/step Wall: 43880.4, 0.00841188/step, 9.0638 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46121000 1836.1217 10350.2388 6848.3539 78.3705 -67396.7686 -808.4386 0.0000 0.0000 21828.1620 -27263.9604 308.4648 -49092.1223 -27096.8033 309.8583 -166.8163 -142.5268 311780.1207 -23.0322 -23.1456 PRESSURE: 46121500 248.711 -205.808 109.253 -205.808 811.933 -90.2874 109.253 -90.2874 519.677 GPRESSURE: 46121500 279.022 -262.193 -18.1649 -61.9621 679.936 21.7989 177.479 78.0521 625.828 PRESSAVG: 46121500 7.48557 10.0735 18.2324 10.0735 36.2921 43.9328 18.2324 43.9328 31.5752 GPRESSAVG: 46121500 7.85363 11.9978 18.8046 10.4741 35.1945 42.8361 19.4396 45.5004 31.901 TIMING: 46121500 CPU: 43884.6, 0.00836752/step Wall: 43884.6, 0.00836752/step, 9.01484 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46121500 1879.7433 10435.2084 6931.5019 80.6774 -67809.5916 -560.6820 0.0000 0.0000 21841.0438 -27202.0988 308.6468 -49043.1425 -27039.2460 310.3456 526.7740 528.2619 310145.2316 25.1176 24.9830 LDB: ============= START OF LOAD BALANCING ============== 43890.2 LDB: ============== END OF LOAD BALANCING =============== 43890.2 LDB: =============== DONE WITH MIGRATION ================ 43890.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43890.5 LDB: Largest compute 1378 load 0.037215 is 12.5% of average load 0.297701 LDB: Average compute 0.010221 is 3.4% of average load 0.297701 LDB: TIME 43890.5 LOAD: AVG 0.297701 MAX 0.323462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43890.5 LOAD: AVG 0.297701 MAX 0.323462 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43890.5 LOAD: AVG 0.297701 MAX 0.313627 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43890.5 LDB: =============== DONE WITH MIGRATION ================ 43890.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46122000 -281.768 198.419 -328.936 198.419 -151.978 237.012 -328.936 237.012 423.111 GPRESSURE: 46122000 -76.781 198.31 -226.429 105.905 -71.3986 145.636 -174.792 324.622 189.353 PRESSAVG: 46122000 -90.3918 -20.5314 15.9803 -20.5314 79.9889 21.2751 15.9803 21.2751 -30.3616 GPRESSAVG: 46122000 -90.1468 -21.5024 14.6784 -21.1637 78.0066 22.5654 12.7938 20.374 -29.1325 TIMING: 46122000 CPU: 43888.8, 0.00840538/step Wall: 43888.8, 0.00840538/step, 9.05446 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46122000 1837.1643 10351.6968 6885.6745 76.5526 -67886.5040 -546.3532 0.0000 0.0000 21788.1543 -27493.6147 307.8994 -49281.7691 -27310.4781 309.6989 -3.5451 13.7245 310209.8007 -13.5882 -13.7576 PRESSURE: 46122500 -276.948 -264.936 90.2256 -264.936 3.63397 406.614 90.2256 406.614 -162.961 GPRESSURE: 46122500 -65.5105 -190.175 -18.0184 -259.089 -37.4574 554.544 122.174 304.188 -272.292 PRESSAVG: 46122500 -62.2145 7.34465 52.9235 7.34465 82.5811 -44.4996 52.9235 -44.4996 9.36995 GPRESSAVG: 46122500 -63.4856 7.72192 53.5583 8.5473 82.7856 -45.2334 53.8888 -45.9472 8.08422 TIMING: 46122500 CPU: 43893, 0.00838278/step Wall: 43893, 0.00838278/step, 9.02895 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46122500 1900.0034 10334.2627 6958.9211 81.3111 -67379.9804 -774.8447 0.0000 0.0000 22093.8300 -26786.4969 312.2191 -48880.3269 -26615.8023 311.0569 -145.4250 -125.0868 311769.9112 9.9122 9.1281 PRESSURE: 46123000 -186.035 436.109 210.068 436.109 -216.595 379.165 210.068 379.165 82.1463 GPRESSURE: 46123000 -84.7978 348.639 190.932 477.831 -231.107 328.928 148.595 58.3365 109.549 PRESSAVG: 46123000 31.5958 -82.0098 10.1223 -82.0098 -15.6763 59.0718 10.1223 59.0718 -4.46933 GPRESSAVG: 46123000 31.6163 -82.155 9.71416 -81.4543 -13.9947 57.6266 10.2609 60.7404 -4.33022 TIMING: 46123000 CPU: 43897.2, 0.00844971/step Wall: 43897.2, 0.00844971/step, 9.09987 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46123000 1868.8443 10437.5017 6873.5310 104.1689 -67932.8747 -440.8149 0.0000 0.0000 22161.2336 -26928.4103 313.1716 -49089.6438 -26760.0361 313.0330 -106.8278 -68.7852 311429.3467 3.8167 4.4305 PRESSURE: 46123500 154.464 -356.577 -187.468 -356.577 -376.384 335.109 -187.468 335.109 59.1699 GPRESSURE: 46123500 126.123 -361.618 -203.748 -234.518 -309.355 412.644 -31.6632 339.011 36.6454 PRESSAVG: 46123500 -30.0879 13.8441 71.2092 13.8441 -3.21864 55.2332 71.2092 55.2332 -14.1865 GPRESSAVG: 46123500 -31.6559 14.1976 70.6199 12.4012 -5.01584 58.5076 73.1392 51.4065 -13.4016 TIMING: 46123500 CPU: 43901.4, 0.00833733/step Wall: 43901.4, 0.00833733/step, 8.97769 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46123500 1867.0907 10400.9512 6891.5915 76.2015 -67575.8075 -735.7937 0.0000 0.0000 21984.2458 -27091.5204 310.6705 -49075.7662 -26915.7747 312.1411 -54.2503 -48.8621 310609.1921 -15.8310 -16.6911 LDB: ============= START OF LOAD BALANCING ============== 43903.6 LDB: ============== END OF LOAD BALANCING =============== 43903.6 LDB: =============== DONE WITH MIGRATION ================ 43903.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43903.9 LDB: Largest compute 2951 load 0.037773 is 12.7% of average load 0.298345 LDB: Average compute 0.010236 is 3.4% of average load 0.298345 LDB: TIME 43903.9 LOAD: AVG 0.298345 MAX 0.323389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43903.9 LOAD: AVG 0.298345 MAX 0.323389 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43903.9 LOAD: AVG 0.298345 MAX 0.314477 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43904 LDB: =============== DONE WITH MIGRATION ================ 43904 Info: useSync: 1 useProxySync: 0 PRESSURE: 46124000 -532.164 57.7177 276.55 57.7177 184.621 -129.077 276.55 -129.077 -108.898 GPRESSURE: 46124000 -401.736 110.44 326.244 13.7293 13.6494 11.072 122.808 -427.897 -24.2431 PRESSAVG: 46124000 -12.6681 47.8745 27.1798 47.8745 56.9921 18.2818 27.1798 18.2818 -18.664 GPRESSAVG: 46124000 -12.6443 47.1054 26.8074 46.8309 57.2179 18.6392 25.9325 18.8832 -19.5455 TIMING: 46124000 CPU: 43905.6, 0.0083901/step Wall: 43905.6, 0.0083901/step, 9.03335 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46124000 1900.0338 10277.7738 6889.0099 78.2727 -67928.9882 -567.5083 0.0000 0.0000 21773.8080 -27577.5984 307.6967 -49351.4064 -27399.9712 310.5604 -152.1472 -137.4433 310541.8240 8.5533 8.3427 PRESSURE: 46124500 385.27 373.637 -294.58 373.637 -45.4203 42.3029 -294.58 42.3029 -245.912 GPRESSURE: 46124500 289.226 326.029 -106.105 169.48 175.827 92.5486 -354.165 -72.5449 -204.742 PRESSAVG: 46124500 -63.2212 -63.8157 14.7271 -63.8157 45.0183 58.0712 14.7271 58.0712 -27.867 GPRESSAVG: 46124500 -62.7229 -61.5547 14.4632 -62.7507 44.6729 59.9893 13.3552 56.524 -26.0797 TIMING: 46124500 CPU: 43909.7, 0.00835742/step Wall: 43909.7, 0.00835742/step, 8.99699 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46124500 1888.5494 10316.9470 6848.8862 83.7610 -67698.9308 -716.6012 0.0000 0.0000 22045.6328 -27231.7555 311.5380 -49277.3883 -27055.9488 309.8930 31.3126 86.7703 310612.3573 -15.3566 -14.7099 WRITING COORDINATES TO DCD FILE AT STEP 46125000 WRITING COORDINATES TO RESTART FILE AT STEP 46125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46125000 213.545 203.359 134.627 203.359 -376.632 -409.762 134.627 -409.762 -512.517 GPRESSURE: 46125000 201.146 196.068 147.279 -70.4202 -363.664 -221.199 203.659 -371.235 -487.511 PRESSAVG: 46125000 2.68776 36.3247 25.8759 36.3247 18.4932 24.9153 25.8759 24.9153 15.7891 GPRESSAVG: 46125000 2.67293 37.6831 26.9299 36.6173 18.9899 25.6223 27.3479 25.685 15.3523 TIMING: 46125000 CPU: 43914, 0.00846466/step Wall: 43914, 0.00846467/step, 9.11127 hours remaining, 3851.804688 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: 46125000 1908.9990 10430.8892 6832.5405 85.7433 -67745.6728 -764.8883 0.0000 0.0000 22267.8301 -26984.5589 314.6780 -49252.3890 -26802.3793 311.6947 -225.2016 -216.6763 310613.7012 12.3234 12.3384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46125000 LDB: ============= START OF LOAD BALANCING ============== 43917.1 LDB: ============== END OF LOAD BALANCING =============== 43917.1 LDB: =============== DONE WITH MIGRATION ================ 43917.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43917.4 LDB: Largest compute 952 load 0.040134 is 13.4% of average load 0.298587 LDB: Average compute 0.010281 is 3.4% of average load 0.298587 LDB: TIME 43917.4 LOAD: AVG 0.298587 MAX 0.327924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43917.4 LOAD: AVG 0.298587 MAX 0.327924 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43917.5 LOAD: AVG 0.298587 MAX 0.314955 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43917.5 LDB: =============== DONE WITH MIGRATION ================ 43917.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46125500 475.786 42.1919 220.655 42.1919 100.687 289.717 220.655 289.717 284.87 GPRESSURE: 46125500 414.492 -190.77 161.555 81.5169 297.433 315.453 214.232 151.849 209.575 PRESSAVG: 46125500 -39.5785 -36.1272 -34.715 -36.1272 80.0106 26.3058 -34.715 26.3058 -16.9685 GPRESSAVG: 46125500 -37.9106 -36.925 -36.5786 -36.1358 78.2939 25.9889 -35.4607 27.7809 -16.5151 TIMING: 46125500 CPU: 43918.3, 0.00855297/step Wall: 43918.3, 0.00855296/step, 9.20513 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46125500 1780.3280 10331.3117 6859.7088 84.6041 -67934.8223 -616.2490 0.0000 0.0000 22066.4442 -27428.6744 311.8321 -49495.1186 -27251.6148 310.5126 287.1146 307.1664 310228.8138 7.8212 7.9561 PRESSURE: 46126000 154.686 194.007 185.485 194.007 -160.02 62.7677 185.485 62.7677 683.579 GPRESSURE: 46126000 168.397 240.895 103.43 157.26 -56.8512 121.871 39.6969 75.6238 631.395 PRESSAVG: 46126000 -6.92935 -28.6713 -30.4507 -28.6713 60.2919 39.4329 -30.4507 39.4329 19.7738 GPRESSAVG: 46126000 -7.16039 -27.9761 -29.4876 -29.2139 61.1349 39.9607 -30.1835 37.557 18.6661 TIMING: 46126000 CPU: 43922.5, 0.00843768/step Wall: 43922.5, 0.00843768/step, 9.07988 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46126000 1873.7505 10349.0957 6924.2790 88.2294 -67529.8934 -780.6556 0.0000 0.0000 22187.7218 -26887.4725 313.5459 -49075.1943 -26710.4950 310.5047 226.0819 247.6469 310033.7382 24.3788 24.2135 PRESSURE: 46126500 -811.166 -11.6663 265.031 -11.6663 -101.329 -172.133 265.031 -172.133 -228.562 GPRESSURE: 46126500 -668.9 86.7914 326.769 -116.429 -286.335 -41.081 245.057 -221.761 -171.833 PRESSAVG: 46126500 -22.7762 -11.5889 -21.2107 -11.5889 97.3564 -9.20074 -21.2107 -9.20074 11.802 GPRESSAVG: 46126500 -24.1354 -11.1627 -21.5696 -9.75787 97.6813 -8.47372 -21.1841 -8.33847 10.1225 TIMING: 46126500 CPU: 43926.7, 0.00843911/step Wall: 43926.7, 0.00843911/step, 9.08025 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46126500 1870.0002 10346.0040 6876.4310 94.6811 -67489.2562 -769.0384 0.0000 0.0000 22074.0594 -26997.1190 311.9397 -49071.1784 -26830.6064 311.7461 -380.3523 -375.6894 309889.3678 28.7941 27.8895 LDB: ============= START OF LOAD BALANCING ============== 43930.6 LDB: ============== END OF LOAD BALANCING =============== 43930.6 LDB: =============== DONE WITH MIGRATION ================ 43930.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43931 LDB: Largest compute 144 load 0.039776 is 13.4% of average load 0.297190 LDB: Average compute 0.010220 is 3.4% of average load 0.297190 LDB: TIME 43931 LOAD: AVG 0.29719 MAX 0.334385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43931 LOAD: AVG 0.29719 MAX 0.334385 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43931 LOAD: AVG 0.29719 MAX 0.313323 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43931 LDB: =============== DONE WITH MIGRATION ================ 43931 Info: useSync: 1 useProxySync: 0 PRESSURE: 46127000 -254.899 -81.4692 219.844 -81.4692 -116.701 -36.8784 219.844 -36.8784 -145.413 GPRESSURE: 46127000 -256.294 -25.5496 5.92251 -129.874 -16.0495 84.3312 276.767 -63.8264 -100.268 PRESSAVG: 46127000 -59.7335 50.4916 -35.7892 50.4916 30.8741 -52.4629 -35.7892 -52.4629 0.851123 GPRESSAVG: 46127000 -58.3052 51.0649 -36.9161 47.5082 31.7246 -52.8841 -34.2587 -51.7522 0.493879 TIMING: 46127000 CPU: 43930.9, 0.00844831/step Wall: 43930.9, 0.00844831/step, 9.08898 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46127000 1874.8723 10320.7948 6868.6166 76.8619 -67714.5532 -771.1454 0.0000 0.0000 22161.8065 -27182.7465 313.1797 -49344.5530 -27007.0492 311.0256 -172.3377 -124.2037 310501.8136 -9.3361 -8.6956 PRESSURE: 46127500 240.879 265.471 560.589 265.471 254.302 79.523 560.589 79.523 344.539 GPRESSURE: 46127500 146.001 166.709 495.945 225.667 501.155 147.059 412.864 50.8298 185.449 PRESSAVG: 46127500 -23.0461 23.5268 -11.8773 23.5268 29.5254 13.2702 -11.8773 13.2702 11.7035 GPRESSAVG: 46127500 -23.7741 22.2456 -13.7194 24.4584 29.6816 12.1416 -10.5475 13.791 12.1463 TIMING: 46127500 CPU: 43935.1, 0.00840993/step Wall: 43935.1, 0.00840993/step, 9.04651 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46127500 1856.1925 10352.7161 6905.5249 78.2926 -67961.2638 -579.0601 0.0000 0.0000 21721.6508 -27625.9470 306.9596 -49347.5979 -27461.4580 310.6853 279.9068 277.5353 309847.7297 6.0609 6.0179 PRESSURE: 46128000 -488.167 52.1246 9.24539 52.1246 -462.967 95.0732 9.24539 95.0732 -190.389 GPRESSURE: 46128000 -552.661 145.315 -94.827 -36.6324 -429.234 184.36 -92.739 71.0912 -120.891 PRESSAVG: 46128000 -5.09316 -29.6793 29.2118 -29.6793 60.2887 51.8039 29.2118 51.8039 7.04897 GPRESSAVG: 46128000 -5.21577 -30.5685 30.0684 -29.522 59.1515 51.579 28.84 54.5477 9.20158 TIMING: 46128000 CPU: 43939.3, 0.00832118/step Wall: 43939.3, 0.00832118/step, 8.94989 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46128000 1906.1065 10347.6129 6860.2635 83.0618 -67606.9924 -796.7087 0.0000 0.0000 21793.8765 -27412.7799 307.9803 -49206.6564 -27239.0488 308.6869 -380.5077 -367.5957 312786.2393 20.7482 21.0458 LDB: ============= START OF LOAD BALANCING ============== 43944 LDB: ============== END OF LOAD BALANCING =============== 43944 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43944 LDB: ============= START OF LOAD BALANCING ============== 43944.4 LDB: Largest compute 2940 load 0.039132 is 13.2% of average load 0.296596 LDB: Average compute 0.010196 is 3.4% of average load 0.296596 LDB: TIME 43944.4 LOAD: AVG 0.296596 MAX 0.319531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43944.4 LOAD: AVG 0.296596 MAX 0.319531 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43944.4 LOAD: AVG 0.296596 MAX 0.31269 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43944.4 LDB: =============== DONE WITH MIGRATION ================ 43944.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46128500 369.343 -196.973 280.66 -196.973 -228.507 4.74602 280.66 4.74602 11.3987 GPRESSURE: 46128500 140.829 -241.339 72.8724 -40.1508 8.62747 88.105 -56.664 -7.08822 51.4985 PRESSAVG: 46128500 -7.6401 20.0141 -13.4946 20.0141 -31.309 -43.0706 -13.4946 -43.0706 0.106371 GPRESSAVG: 46128500 -8.78662 18.8312 -12.1458 22.7498 -28.8486 -44.0005 -15.2636 -42.3383 -0.77712 TIMING: 46128500 CPU: 43943.5, 0.00835135/step Wall: 43943.5, 0.00835135/step, 8.98118 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46128500 1837.2935 10357.2753 6818.0140 86.6503 -67699.4369 -713.2158 0.0000 0.0000 22165.5991 -27147.8205 313.2333 -49313.4195 -26981.9378 309.9352 50.7451 66.9848 310553.1223 -12.9476 -12.8041 PRESSURE: 46129000 331.359 120.346 -224.392 120.346 -117.365 17.1249 -224.392 17.1249 559.386 GPRESSURE: 46129000 232.111 204.058 -250.883 -25.1053 1.45317 -2.77217 -21.2725 186.046 600.879 PRESSAVG: 46129000 95.4711 53.8417 59.4566 53.8417 -55.0046 27.5035 59.4566 27.5035 14.8796 GPRESSAVG: 46129000 96.8845 52.1119 58.8601 54.7229 -55.085 26.8877 60.4925 27.8678 16.6045 TIMING: 46129000 CPU: 43947.6, 0.00831739/step Wall: 43947.6, 0.00831739/step, 8.94351 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46129000 1883.4555 10442.6798 6912.1468 74.0595 -67754.7896 -721.6600 0.0000 0.0000 21888.9782 -27275.1298 309.3242 -49164.1080 -27107.2821 310.6104 257.7931 278.1474 309897.9163 18.4487 19.4680 PRESSURE: 46129500 62.3346 -95.8322 -151.976 -95.8322 -260.561 -305.365 -151.976 -305.365 201.995 GPRESSURE: 46129500 209.785 12.6389 -149.962 -97.0947 -272.744 -332.357 -168.837 -361.615 131.696 PRESSAVG: 46129500 -10.0571 58.7142 65.3005 58.7142 23.0305 5.35166 65.3005 5.35166 5.47025 GPRESSAVG: 46129500 -11.1623 55.3071 65.6809 58.2025 23.891 4.53969 66.7248 5.1642 5.30551 TIMING: 46129500 CPU: 43951.8, 0.00836406/step Wall: 43951.8, 0.00836406/step, 8.99253 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46129500 1913.8567 10505.8646 6817.9598 79.2717 -68005.2235 -450.8833 0.0000 0.0000 21815.0233 -27324.1308 308.2791 -49139.1541 -27152.2460 310.0938 1.2560 22.9123 309662.5311 6.1479 6.0114 LDB: ============= START OF LOAD BALANCING ============== 43957.4 LDB: ============== END OF LOAD BALANCING =============== 43957.4 LDB: =============== DONE WITH MIGRATION ================ 43957.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43957.7 LDB: Largest compute 132 load 0.039295 is 13.2% of average load 0.297473 LDB: Average compute 0.010203 is 3.4% of average load 0.297473 LDB: TIME 43957.7 LOAD: AVG 0.297473 MAX 0.321414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43957.7 LOAD: AVG 0.297473 MAX 0.321414 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43957.7 LOAD: AVG 0.297473 MAX 0.313724 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43957.7 LDB: =============== DONE WITH MIGRATION ================ 43957.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46130000 WRITING COORDINATES TO RESTART FILE AT STEP 46130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46130000 783.818 73.7373 -155.785 73.7373 -302.592 -226.495 -155.785 -226.495 265.153 GPRESSURE: 46130000 596.903 -63.9836 -208.902 29.6593 -112.975 -370.814 -159.408 -418.59 305.282 PRESSAVG: 46130000 53.669 -52.1525 11.9476 -52.1525 -38.0494 -0.952711 11.9476 -0.952711 23.8117 GPRESSAVG: 46130000 54.0348 -53.0842 13.1572 -51.3658 -36.9433 -1.45887 9.97223 -1.78555 24.1563 TIMING: 46130000 CPU: 43956, 0.0083916/step Wall: 43956, 0.0083916/step, 9.02097 hours remaining, 3851.804688 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: 46130000 1901.9422 10207.3158 6912.4582 79.3621 -68216.5258 -329.5132 0.0000 0.0000 21832.6567 -27612.3041 308.5283 -49444.9608 -27434.0591 308.9140 248.7930 263.0699 311052.5651 13.1438 13.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46130000 PRESSURE: 46130500 -212.049 -190.934 -82.0914 -190.934 -112.386 149.776 -82.0914 149.776 562.779 GPRESSURE: 46130500 -141.106 -195.932 -63.8055 -136.965 -50.8411 212.879 -287.91 90.3141 468.64 PRESSAVG: 46130500 10.3145 -8.79869 -8.29042 -8.79869 -42.6025 -7.96602 -8.29042 -7.96602 22.8999 GPRESSAVG: 46130500 9.8497 -8.42817 -9.09824 -6.57501 -42.0296 -6.26653 -11.3861 -6.88308 22.7933 TIMING: 46130500 CPU: 43960.2, 0.00834481/step Wall: 43960.2, 0.00834481/step, 8.96951 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46130500 1866.8744 10300.5524 6853.7864 82.9002 -67798.8126 -705.2441 0.0000 0.0000 21861.6659 -27538.2774 308.9382 -49399.9433 -27362.8656 308.4451 79.4479 92.2310 309976.9448 -3.1294 -3.1289 PRESSURE: 46131000 176.84 -374.742 7.13552 -374.742 659.728 -67.862 7.13552 -67.862 126.922 GPRESSURE: 46131000 265.684 -331.052 59.287 -359.637 507.32 -62.1595 -100.827 59.0419 218.494 PRESSAVG: 46131000 -7.38452 -10.0923 34.7144 -10.0923 0.385406 68.2573 34.7144 68.2573 32.2587 GPRESSAVG: 46131000 -10.7299 -9.28106 34.462 -10.6176 -0.296494 65.8791 39.0263 66.8431 29.2656 TIMING: 46131000 CPU: 43964.4, 0.00843055/step Wall: 43964.4, 0.00843055/step, 9.0605 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46131000 1866.8209 10312.0581 6887.6938 91.5430 -67626.8425 -729.6826 0.0000 0.0000 21833.6976 -27364.7116 308.5430 -49198.4092 -27197.5270 308.6755 321.1634 330.4995 311822.2350 8.4199 6.0797 PRESSURE: 46131500 25.8819 -312.8 704.416 -312.8 62.8012 187.615 704.416 187.615 -339.128 GPRESSURE: 46131500 -179.42 -54.8295 573.341 -158.713 144.799 261.508 571.106 68.886 -169.638 PRESSAVG: 46131500 55.8277 -38.2669 31.9902 -38.2669 1.2463 -9.91509 31.9902 -9.91509 -8.31971 GPRESSAVG: 46131500 56.7412 -38.2906 29.9985 -39.5791 0.527773 -8.70978 30.3216 -9.12867 -7.86663 TIMING: 46131500 CPU: 43968.6, 0.0084245/step Wall: 43968.6, 0.0084245/step, 9.05283 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46131500 1873.0096 10361.3660 6934.1639 100.9504 -67539.9474 -748.2756 0.0000 0.0000 21909.2996 -27109.4334 309.6114 -49018.7330 -26936.9329 310.0844 -83.4818 -68.0866 311355.6333 16.2514 16.4675 LDB: ============= START OF LOAD BALANCING ============== 43970.8 LDB: ============== END OF LOAD BALANCING =============== 43970.8 LDB: =============== DONE WITH MIGRATION ================ 43970.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43971.2 LDB: Largest compute 952 load 0.037535 is 12.6% of average load 0.297482 LDB: Average compute 0.010204 is 3.4% of average load 0.297482 LDB: TIME 43971.2 LOAD: AVG 0.297482 MAX 0.321879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43971.2 LOAD: AVG 0.297482 MAX 0.321879 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43971.2 LOAD: AVG 0.297482 MAX 0.313645 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43971.2 LDB: =============== DONE WITH MIGRATION ================ 43971.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46132000 -117.055 88.3379 -486.02 88.3379 -700.064 -31.0805 -486.02 -31.0805 -131.929 GPRESSURE: 46132000 -63.0479 180.547 -436.147 -43.2912 -582.154 -194.703 -187.829 -93.1061 -260.324 PRESSAVG: 46132000 -21.9162 -39.7247 -4.33544 -39.7247 -1.89343 0.331375 -4.33544 0.331375 -6.31851 GPRESSAVG: 46132000 -22.217 -41.7316 -2.49322 -39.389 -3.06793 -1.55736 -3.56708 -0.686426 -7.11486 TIMING: 46132000 CPU: 43972.8, 0.00837296/step Wall: 43972.8, 0.00837296/step, 8.99628 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46132000 1843.3211 10397.6517 6863.2300 90.7248 -67690.3991 -699.5185 0.0000 0.0000 21800.3049 -27394.6850 308.0711 -49194.9899 -27221.0529 310.3045 -316.3494 -301.8418 311614.0214 -10.0427 -10.7999 PRESSURE: 46132500 -663.403 169.971 453.375 169.971 -184.884 -210.487 453.375 -210.487 118.15 GPRESSURE: 46132500 -748.998 6.54279 309.506 76.5373 -61.4042 -128.046 313.982 30.6283 114.034 PRESSAVG: 46132500 18.2138 15.8571 23.6479 15.8571 -27.1423 5.3447 23.6479 5.3447 15.2832 GPRESSAVG: 46132500 18.4573 16.2457 23.7586 18.9564 -27.349 7.14047 22.2274 5.63417 14.3016 TIMING: 46132500 CPU: 43977, 0.0083559/step Wall: 43977, 0.0083559/step, 8.97679 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46132500 1921.2055 10325.1731 6855.1618 79.6441 -67809.1014 -590.4252 0.0000 0.0000 21873.3302 -27345.0119 309.1031 -49218.3421 -27169.1066 309.9143 -243.3790 -232.1227 311257.3079 2.1182 1.8033 PRESSURE: 46133000 96.1892 -56.7464 209.118 -56.7464 439.438 24.0412 209.118 24.0412 -267.438 GPRESSURE: 46133000 149.455 -105.34 389.495 -10.5637 368.85 -115.121 394.937 -149.295 -245.148 PRESSAVG: 46133000 71.6474 -15.1754 15.8184 -15.1754 -46.6059 71.1325 15.8184 71.1325 -6.00642 GPRESSAVG: 46133000 70.5558 -14.4512 16.5995 -15.4071 -47.1057 71.0538 16.7016 69.9971 -6.47277 TIMING: 46133000 CPU: 43981.2, 0.00838667/step Wall: 43981.2, 0.00838667/step, 9.00868 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46133000 1882.9613 10383.3362 6912.9285 85.3694 -67785.2254 -545.3147 0.0000 0.0000 21936.3107 -27129.6341 309.9931 -49065.9448 -26953.0254 310.0466 89.3963 91.0523 311288.9468 6.3450 5.6591 LDB: ============= START OF LOAD BALANCING ============== 43984.2 LDB: ============== END OF LOAD BALANCING =============== 43984.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43984.2 LDB: ============= START OF LOAD BALANCING ============== 43984.6 LDB: Largest compute 754 load 0.040046 is 13.4% of average load 0.298556 LDB: Average compute 0.010247 is 3.4% of average load 0.298556 LDB: TIME 43984.6 LOAD: AVG 0.298556 MAX 0.322409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43984.6 LOAD: AVG 0.298556 MAX 0.322409 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43984.6 LOAD: AVG 0.298556 MAX 0.314733 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43984.6 LDB: =============== DONE WITH MIGRATION ================ 43984.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46133500 183.91 -253.264 215.864 -253.264 -0.566216 167.711 215.864 167.711 37.4658 GPRESSURE: 46133500 201.81 -163.616 53.6146 -191.755 12.604 374.092 10.6706 192.367 70.0282 PRESSAVG: 46133500 29.2709 -47.5166 14.5997 -47.5166 4.37267 90.7092 14.5997 90.7092 40.2586 GPRESSAVG: 46133500 29.7421 -46.2151 12.5752 -47.4028 3.1909 88.5562 15.4672 91.8551 39.8534 TIMING: 46133500 CPU: 43985.3, 0.00837925/step Wall: 43985.3, 0.00837925/step, 8.99954 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46133500 1849.9474 10423.2697 6901.9604 85.8625 -67877.7967 -511.3940 0.0000 0.0000 21900.5621 -27227.5887 309.4879 -49128.1508 -27056.2212 310.4288 73.6031 94.8140 310336.4094 24.6340 24.2621 PRESSURE: 46134000 -118.88 259.553 337.449 259.553 -56.21 179.663 337.449 179.663 -160.965 GPRESSURE: 46134000 -36.1529 164.45 360.354 142.015 17.8021 62.4906 198.942 83.2969 -334.67 PRESSAVG: 46134000 17.5926 -3.82997 -35.6711 -3.82997 16.7685 36.8219 -35.6711 36.8219 14.6161 GPRESSAVG: 46134000 15.9845 -3.83768 -37.0869 -4.34171 15.472 37.779 -35.2558 36.0313 15.0383 TIMING: 46134000 CPU: 43989.5, 0.00838068/step Wall: 43989.5, 0.00838068/step, 8.99992 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46134000 1873.1466 10435.7741 6905.1665 82.4804 -67747.6104 -586.8390 0.0000 0.0000 22100.7102 -26937.1716 312.3163 -49037.8818 -26755.8205 310.6462 -112.0182 -117.6737 312528.2824 16.3257 15.4983 PRESSURE: 46134500 403.475 -51.066 14.9315 -51.066 195.2 228.834 14.9315 228.834 -359.64 GPRESSURE: 46134500 427.082 130.989 -21.2596 -10.2708 200.667 274.463 34.8323 48.5037 -352.595 PRESSAVG: 46134500 5.47357 14.8303 -28.4923 14.8303 -29.6565 1.4336 -28.4923 1.4336 -7.50784 GPRESSAVG: 46134500 6.56593 14.0191 -25.4804 14.2703 -28.4639 1.95932 -27.2208 -0.0332754 -7.22048 TIMING: 46134500 CPU: 43993.7, 0.00835432/step Wall: 43993.7, 0.00835432/step, 8.97045 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46134500 1899.9355 10348.9164 6886.2214 77.1281 -68087.1240 -464.6069 0.0000 0.0000 22127.5583 -27211.9713 312.6957 -49339.5295 -27032.7165 311.6401 79.6783 91.7183 310407.7993 -10.5636 -9.7062 LDB: ============= START OF LOAD BALANCING ============== 43997.6 LDB: ============== END OF LOAD BALANCING =============== 43997.6 LDB: =============== DONE WITH MIGRATION ================ 43997.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43998 LDB: Largest compute 94 load 0.036289 is 12.2% of average load 0.296298 LDB: Average compute 0.010204 is 3.4% of average load 0.296298 LDB: TIME 43998 LOAD: AVG 0.296298 MAX 0.323672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 43998 LOAD: AVG 0.296298 MAX 0.323672 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 43998 LOAD: AVG 0.296298 MAX 0.312072 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 43998 LDB: =============== DONE WITH MIGRATION ================ 43998 Info: useSync: 1 useProxySync: 0 PRESSURE: 46135000 -67.2182 115.782 158.563 115.782 -1072.37 542.653 158.563 542.653 159.457 GPRESSURE: 46135000 -51.846 208.032 26.1003 -121.57 -851.185 508.326 80.0236 447.703 -37.2487 PRESSAVG: 46135000 17.6409 48.8365 16.1129 48.8365 -33.2967 33.4053 16.1129 33.4053 -3.65213 GPRESSAVG: 46135000 18.9037 48.9667 14.7005 48.6832 -31.8093 31.8059 16.1939 33.4375 -2.8692 TIMING: 46135000 CPU: 43997.9, 0.00842292/step Wall: 43997.9, 0.00842292/step, 9.04294 hours remaining, 3851.804688 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: 46135000 1933.6375 10336.0195 6901.4131 95.1815 -67872.7487 -656.7480 0.0000 0.0000 21836.5283 -27426.7169 308.5830 -49263.2451 -27268.0921 310.5531 -326.7098 -313.4267 311209.4115 -6.4360 -5.2583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46135000 WRITING COORDINATES TO DCD FILE AT STEP 46135000 WRITING COORDINATES TO RESTART FILE AT STEP 46135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46135500 398.424 22.2892 -175.872 22.2892 -302.842 253.289 -175.872 253.289 -429.991 GPRESSURE: 46135500 284.961 -51.5295 -272.792 0.289652 -277.247 204.867 -198.442 135.445 -342.499 PRESSAVG: 46135500 18.6377 58.6583 -50.8313 58.6583 19.4125 56.5347 -50.8313 56.5347 1.48736 GPRESSAVG: 46135500 16.622 56.5752 -50.4323 58.5406 19.142 56.2284 -49.8123 56.0169 0.196398 TIMING: 46135500 CPU: 44002.2, 0.00846303/step Wall: 44002.2, 0.00846303/step, 9.08482 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46135500 1913.5705 10308.2333 6844.8411 80.6651 -67689.4648 -695.1491 0.0000 0.0000 21998.6275 -27238.6763 310.8737 -49237.3038 -27069.1423 309.8505 -111.4695 -111.5952 310303.5644 13.1792 11.9868 PRESSURE: 46136000 702.204 -49.784 48.0415 -49.784 198.29 -208.816 48.0415 -208.816 336.468 GPRESSURE: 46136000 759.421 -115.456 55.0726 17.6215 270.612 -87.017 32.6274 -35.4889 198.206 PRESSAVG: 46136000 57.1315 -13.3851 20.3955 -13.3851 -16.0246 -31.211 20.3955 -31.211 19.2506 GPRESSAVG: 46136000 58.515 -13.4918 20.3905 -14.9152 -17.3326 -30.3365 20.203 -30.5212 18.6686 TIMING: 46136000 CPU: 44006.4, 0.00840153/step Wall: 44006.4, 0.00840153/step, 9.01764 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46136000 1862.6435 10313.1407 6917.4681 90.7007 -67669.5712 -531.3993 0.0000 0.0000 22019.9024 -26997.1151 311.1744 -49017.0175 -26829.6704 311.4692 412.3204 409.4131 310053.2939 20.1192 19.9503 LDB: ============= START OF LOAD BALANCING ============== 44011.1 LDB: ============== END OF LOAD BALANCING =============== 44011.1 LDB: =============== DONE WITH MIGRATION ================ 44011.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44011.5 LDB: Largest compute 130 load 0.038137 is 12.8% of average load 0.297594 LDB: Average compute 0.010232 is 3.4% of average load 0.297594 LDB: TIME 44011.5 LOAD: AVG 0.297594 MAX 0.319797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44011.5 LOAD: AVG 0.297594 MAX 0.319797 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44011.5 LOAD: AVG 0.297594 MAX 0.313768 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44011.5 LDB: =============== DONE WITH MIGRATION ================ 44011.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46136500 4.06535 -33.4311 56.8356 -33.4311 -644.325 -30.9545 56.8356 -30.9545 363.431 GPRESSURE: 46136500 -19.2637 19.1459 112.802 -3.64674 -432.263 70.8624 -36.3396 -65.4214 209.816 PRESSAVG: 46136500 10.3017 -1.27519 7.42854 -1.27519 -43.9746 67.26 7.42854 67.26 -8.52434 GPRESSAVG: 46136500 10.0315 -0.355004 8.48775 -3.20739 -42.5371 66.9267 7.40156 64.7697 -7.90038 TIMING: 46136500 CPU: 44010.6, 0.00843805/step Wall: 44010.6, 0.00843805/step, 9.05567 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46136500 1869.2324 10413.4683 6925.8509 79.1256 -67482.6798 -869.0583 0.0000 0.0000 21942.3035 -27121.7574 310.0778 -49064.0609 -26951.2105 311.7231 -92.2761 -80.5701 309902.9795 -14.0657 -13.4687 PRESSURE: 46137000 312.386 35.0866 -373.322 35.0866 273.88 180.662 -373.322 180.662 -213.237 GPRESSURE: 46137000 337.129 152.593 -571.534 -105.861 285.911 -12.9595 -224.349 174.231 -251.339 PRESSAVG: 46137000 -55.2476 58.4785 -20.3799 58.4785 52.7807 3.71861 -20.3799 3.71861 8.85974 GPRESSAVG: 46137000 -56.0081 57.4407 -21.6919 58.4841 51.442 3.77615 -20.963 7.17582 8.5076 TIMING: 46137000 CPU: 44014.8, 0.00839964/step Wall: 44014.8, 0.00839963/step, 9.01327 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46137000 1873.0758 10253.2138 6979.4553 87.5378 -67864.1143 -635.6502 0.0000 0.0000 22179.4100 -27127.0718 313.4284 -49306.4818 -26947.8327 310.6420 124.3430 123.9002 309903.6719 2.1310 1.3138 PRESSURE: 46137500 -325.909 647.615 194.376 647.615 -4.38583 182.234 194.376 182.234 124.355 GPRESSURE: 46137500 -319.141 394.871 253.087 357.447 -74.4544 196.981 123.017 58.3992 173.277 PRESSAVG: 46137500 48.2185 7.58815 18.2956 7.58815 -23.6221 5.00987 18.2956 5.00987 5.70347 GPRESSAVG: 46137500 46.8311 6.57834 17.7409 9.64836 -21.8865 5.10289 19.4689 5.39046 3.72892 TIMING: 46137500 CPU: 44019, 0.00836669/step Wall: 44019, 0.00836669/step, 8.97677 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46137500 1869.1921 10461.2883 6951.1256 79.9601 -67547.0610 -826.7119 0.0000 0.0000 21833.2188 -27178.9880 308.5362 -49012.2068 -27002.6561 310.2778 -68.6465 -73.4396 309990.8509 10.0999 9.5578 LDB: ============= START OF LOAD BALANCING ============== 44024.5 LDB: ============== END OF LOAD BALANCING =============== 44024.5 LDB: =============== DONE WITH MIGRATION ================ 44024.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44024.9 LDB: Largest compute 754 load 0.037726 is 12.6% of average load 0.298437 LDB: Average compute 0.010255 is 3.4% of average load 0.298437 LDB: TIME 44024.9 LOAD: AVG 0.298437 MAX 0.325776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44024.9 LOAD: AVG 0.298437 MAX 0.325776 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44024.9 LOAD: AVG 0.298437 MAX 0.314776 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44024.9 LDB: =============== DONE WITH MIGRATION ================ 44024.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46138000 -184.973 479.914 -280.233 479.914 139.26 146.268 -280.233 146.268 -735.267 GPRESSURE: 46138000 -267.796 385.172 -280.787 389.871 218.901 55.5319 -102.565 93.8081 -740.27 PRESSAVG: 46138000 -0.539126 29.6633 -0.47323 29.6633 -20.6322 6.42206 -0.47323 6.42206 -23.8648 GPRESSAVG: 46138000 1.00305 31.8137 0.766549 28.2415 -21.4386 8.04848 -2.75327 5.90894 -24.1966 TIMING: 46138000 CPU: 44023.2, 0.00839214/step Wall: 44023.2, 0.00839214/step, 9.00291 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46138000 1938.8853 10431.1447 6868.4654 79.4249 -67564.3844 -721.2608 0.0000 0.0000 21882.1634 -27085.5616 309.2279 -48967.7250 -26914.0186 310.2174 -260.3267 -263.0553 309920.4625 -15.0121 -14.8774 PRESSURE: 46138500 206.172 -318.162 42.6015 -318.162 112.605 -177.564 42.6015 -177.564 270.459 GPRESSURE: 46138500 192.645 -324.443 99.4447 -258.212 187.69 -140.33 37.1462 -81.1976 224.621 PRESSAVG: 46138500 -8.00086 23.6097 20.9349 23.6097 -11.2426 28.9168 20.9349 28.9168 23.3938 GPRESSAVG: 46138500 -10.347 23.2362 21.0095 22.8644 -11.9 25.9546 21.9297 31.2882 24.2052 TIMING: 46138500 CPU: 44027.3, 0.00832407/step Wall: 44027.3, 0.00832407/step, 8.92872 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46138500 1910.5489 10266.9265 6959.6161 85.2624 -67693.0336 -551.6062 0.0000 0.0000 21774.4147 -27247.8713 307.7052 -49022.2860 -27065.4664 311.5672 196.4118 201.6522 310611.8318 1.3835 0.6527 PRESSURE: 46139000 345.419 -153.112 -52.9475 -153.112 15.4875 311.364 -52.9475 311.364 205.747 GPRESSURE: 46139000 276.557 -168.531 169.861 -189.769 64.2261 280.901 -9.88264 168.215 244.591 PRESSAVG: 46139000 27.092 -0.344835 11.9768 -0.344835 -29.0826 -6.23411 11.9768 -6.23411 -18.9466 GPRESSAVG: 46139000 27.9844 -0.915058 13.3085 -1.16695 -27.7666 -6.2196 11.8421 -8.87521 -17.492 TIMING: 46139000 CPU: 44031.5, 0.00838506/step Wall: 44031.5, 0.00838506/step, 8.99298 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46139000 1890.4758 10479.9425 6870.6067 86.5830 -67766.4871 -613.7351 0.0000 0.0000 21788.5756 -27264.0385 307.9054 -49052.6141 -27093.3019 310.5691 188.8843 195.1245 310968.9441 -6.9791 -5.7581 PRESSURE: 46139500 304.563 174.744 36.3109 174.744 27.4134 -330.908 36.3109 -330.908 -921.096 GPRESSURE: 46139500 182.378 120.504 21.3995 52.9265 114.438 -329.323 -22.2243 -217.897 -756.235 PRESSAVG: 46139500 -2.84853 -35.431 -65.4224 -35.431 3.25709 4.02547 -65.4224 4.02547 6.71883 GPRESSAVG: 46139500 -4.16195 -35.0885 -64.9964 -36.1801 4.69302 4.74758 -68.9453 4.97675 6.76497 TIMING: 46139500 CPU: 44035.7, 0.00834706/step Wall: 44035.7, 0.00834706/step, 8.95106 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46139500 1874.4090 10447.5566 6899.9649 87.4319 -67861.4013 -681.6430 0.0000 0.0000 21945.7605 -27287.9215 310.1266 -49233.6819 -27116.5058 310.0486 -196.3731 -153.1397 309461.9453 2.3758 2.4320 LDB: ============= START OF LOAD BALANCING ============== 44037.9 LDB: ============== END OF LOAD BALANCING =============== 44037.9 LDB: =============== DONE WITH MIGRATION ================ 44037.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44038.3 LDB: Largest compute 952 load 0.039357 is 13.2% of average load 0.297708 LDB: Average compute 0.010226 is 3.4% of average load 0.297708 LDB: TIME 44038.3 LOAD: AVG 0.297708 MAX 0.321644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44038.3 LOAD: AVG 0.297708 MAX 0.321644 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44038.3 LOAD: AVG 0.297708 MAX 0.313826 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44038.3 LDB: =============== DONE WITH MIGRATION ================ 44038.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46140000 WRITING COORDINATES TO RESTART FILE AT STEP 46140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46140000 168.458 172.154 2.65226 172.154 -148.643 -217.749 2.65226 -217.749 240.856 GPRESSURE: 46140000 269.254 58.8908 -2.11238 240.964 -166.883 -186.129 -161.618 -80.153 158.857 PRESSAVG: 46140000 36.7067 17.7544 1.92964 17.7544 1.34631 -35.3636 1.92964 -35.3636 4.17759 GPRESSAVG: 46140000 36.5458 16.2963 1.37954 17.2697 1.31174 -35.4149 0.463842 -35.8146 4.97964 TIMING: 46140000 CPU: 44039.9, 0.00841513/step Wall: 44039.9, 0.00841513/step, 9.02289 hours remaining, 3851.804688 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: 46140000 1853.7998 10348.1550 6876.4958 83.4414 -67794.4762 -598.8715 0.0000 0.0000 21938.1078 -27293.3477 310.0185 -49231.4556 -27124.8225 310.9274 86.8905 87.0762 310508.3741 14.0769 14.2791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46140000 PRESSURE: 46140500 204.749 -16.4166 -83.1261 -16.4166 156.439 269.967 -83.1261 269.967 -341.831 GPRESSURE: 46140500 130.507 39.5505 -94.9726 -117.187 203.711 257.957 -17.8356 220.73 -274.001 PRESSAVG: 46140500 39.9814 44.2623 -8.10933 44.2623 19.0685 44.9988 -8.10933 44.9988 -0.331793 GPRESSAVG: 46140500 39.2736 42.5466 -8.17099 44.4316 17.5763 44.823 -7.99171 44.9187 -0.32531 TIMING: 46140500 CPU: 44044.1, 0.0083496/step Wall: 44044.1, 0.0083496/step, 8.95146 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46140500 1917.0133 10435.8169 6877.9153 80.3157 -67667.5527 -683.3641 0.0000 0.0000 22100.1933 -26939.6622 312.3090 -49039.8555 -26759.8971 311.6036 6.4524 20.0722 309156.0811 19.5727 18.8415 PRESSURE: 46141000 33.4576 -93.3555 -49.4868 -93.3555 -205.264 -35.4753 -49.4868 -35.4753 105.428 GPRESSURE: 46141000 -16.4047 -246.961 16.3498 -18.0266 -78.2191 -39.6025 -114.014 -25.5881 49.9537 PRESSAVG: 46141000 -29.2123 12.6786 -47.2089 12.6786 25.1303 34.7548 -47.2089 34.7548 -7.2318 GPRESSAVG: 46141000 -30.6853 12.6921 -47.6566 14.1212 25.8649 34.2559 -46.0138 34.0165 -6.46786 TIMING: 46141000 CPU: 44048.3, 0.00840552/step Wall: 44048.3, 0.00840552/step, 9.01026 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46141000 1893.8301 10379.2683 6841.0171 87.3427 -67706.0836 -624.3046 0.0000 0.0000 21888.3334 -27240.5967 309.3151 -49128.9301 -27072.5992 310.5244 -22.1260 -14.8900 310485.1782 -3.7713 -3.7627 LDB: ============= START OF LOAD BALANCING ============== 44051.4 LDB: ============== END OF LOAD BALANCING =============== 44051.4 LDB: =============== DONE WITH MIGRATION ================ 44051.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44051.7 LDB: Largest compute 952 load 0.039752 is 13.4% of average load 0.296585 LDB: Average compute 0.010209 is 3.4% of average load 0.296585 LDB: TIME 44051.7 LOAD: AVG 0.296585 MAX 0.322302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44051.7 LOAD: AVG 0.296585 MAX 0.322302 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44051.7 LOAD: AVG 0.296585 MAX 0.312795 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44051.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44051.7 PRESSURE: 46141500 206.687 577.848 -13.0865 577.848 -157.359 -183.685 -13.0865 -183.685 279.319 GPRESSURE: 46141500 245.874 587.095 -150.973 277.265 -105.435 -167.96 -164.526 -283.712 270.076 PRESSAVG: 46141500 -74.1532 31.5244 -27.0149 31.5244 42.134 15.822 -27.0149 15.822 8.34099 GPRESSAVG: 46141500 -71.409 32.5227 -26.8547 28.4188 40.9252 15.6012 -30.2402 17.638 8.81018 TIMING: 46141500 CPU: 44052.5, 0.00848377/step Wall: 44052.5, 0.00848377/step, 9.09296 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46141500 1851.6025 10289.1958 6897.0645 76.8816 -67515.2281 -734.9097 0.0000 0.0000 21770.3722 -27365.0211 307.6481 -49135.3934 -27192.4092 309.3834 109.5491 136.8384 309331.2944 -7.8927 -7.2245 PRESSURE: 46142000 -148.243 136.936 162.022 136.936 -335.513 20.7394 162.022 20.7394 -381.071 GPRESSURE: 46142000 -47.1866 182.82 29.8189 98.3533 -225.372 23.9761 187.916 16.7497 -507.425 PRESSAVG: 46142000 -18.5983 9.5999 -27.2848 9.5999 11.2846 -16.8671 -27.2848 -16.8671 24.8784 GPRESSAVG: 46142000 -18.0993 9.4467 -27.3852 12.5418 11.6643 -16.7638 -25.7135 -17.0767 24.9442 TIMING: 46142000 CPU: 44056.7, 0.0083994/step Wall: 44056.7, 0.0083994/step, 9.00135 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46142000 1856.3230 10360.9691 6850.6745 86.5958 -67715.0638 -603.1471 0.0000 0.0000 21833.7655 -27329.8830 308.5440 -49163.6486 -27155.9197 309.2964 -288.2759 -259.9944 311462.1598 5.8549 6.1697 PRESSURE: 46142500 -276.172 -19.7019 188.438 -19.7019 194.007 323.407 188.438 323.407 83.8774 GPRESSURE: 46142500 -193.172 -178.634 86.7398 -122.995 212.806 121.269 0.319192 88.032 69.0527 PRESSAVG: 46142500 32.5648 15.851 -66.7103 15.851 10.291 -51.7999 -66.7103 -51.7999 20.1749 GPRESSAVG: 46142500 31.2733 16.5328 -68.1399 14.1454 11.6841 -51.6043 -66.5526 -50.2385 20.6075 TIMING: 46142500 CPU: 44060.9, 0.00847087/step Wall: 44060.9, 0.00847087/step, 9.07678 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46142500 1858.5476 10268.5655 6870.3963 86.5284 -67850.8270 -700.4812 0.0000 0.0000 22113.6114 -27353.6590 312.4986 -49467.2705 -27167.0054 309.7215 0.5708 29.5623 310060.4340 21.0102 21.1883 LDB: ============= START OF LOAD BALANCING ============== 44064.9 LDB: ============== END OF LOAD BALANCING =============== 44064.9 LDB: =============== DONE WITH MIGRATION ================ 44064.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44065.3 LDB: Largest compute 1400 load 0.038741 is 13.0% of average load 0.297801 LDB: Average compute 0.010205 is 3.4% of average load 0.297801 LDB: TIME 44065.3 LOAD: AVG 0.297801 MAX 0.336141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44065.3 LOAD: AVG 0.297801 MAX 0.336141 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44065.3 LOAD: AVG 0.297801 MAX 0.314078 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44065.3 LDB: =============== DONE WITH MIGRATION ================ 44065.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46143000 -448.842 35.6211 -351.324 35.6211 -747.33 15.5141 -351.324 15.5141 -108.086 GPRESSURE: 46143000 -373.866 22.1668 -216.57 135.225 -620.461 45.9471 -198.295 24.0993 -232.449 PRESSAVG: 46143000 -22.1675 -4.33459 32.0363 -4.33459 62.0667 -17.3404 32.0363 -17.3404 18.2971 GPRESSAVG: 46143000 -24.2168 -3.17514 33.7274 -7.28323 61.4272 -17.938 31.4003 -16.792 16.2684 TIMING: 46143000 CPU: 44065.2, 0.00853005/step Wall: 44065.2, 0.00853005/step, 9.139 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46143000 1826.5832 10296.4242 6892.8305 90.3963 -67704.8940 -695.5258 0.0000 0.0000 22080.3322 -27213.8534 312.0283 -49294.1856 -27044.5123 311.4344 -434.7529 -408.9254 311228.7599 19.3988 17.8263 PRESSURE: 46143500 -273.436 -341.142 -131.25 -341.142 624.89 31.2274 -131.25 31.2274 373.992 GPRESSURE: 46143500 -203.629 -315.053 -260.176 -229.762 507.021 30.2406 -21.5133 -90.5199 427.7 PRESSAVG: 46143500 -46.4694 -29.9307 3.07594 -29.9307 6.50485 98.2897 3.07594 98.2897 9.0471 GPRESSAVG: 46143500 -49.543 -27.927 0.31784 -30.4305 5.71711 98.6677 3.66282 96.6039 10.1158 TIMING: 46143500 CPU: 44069.4, 0.00838455/step Wall: 44069.4, 0.00838455/step, 8.98195 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46143500 1835.3721 10390.4728 6881.5142 89.4203 -67705.5293 -623.0986 0.0000 0.0000 22153.1930 -26978.6555 313.0580 -49131.8485 -26804.0165 310.4545 241.8156 243.6972 310953.7234 -10.3058 -11.2367 PRESSURE: 46144000 96.7876 66.1289 105.872 66.1289 319.782 -63.4934 105.872 -63.4934 193.14 GPRESSURE: 46144000 251.792 -88.9994 173.832 68.1568 173.537 130.651 44.9179 -283.407 206.31 PRESSAVG: 46144000 -39.2558 0.688296 -52.613 0.688296 72.1616 -13.6438 -52.613 -13.6438 -17.2247 GPRESSAVG: 46144000 -42.0249 -0.349885 -52.3907 1.31956 69.9899 -13.2157 -52.812 -12.9249 -17.4345 TIMING: 46144000 CPU: 44073.6, 0.00839825/step Wall: 44073.6, 0.00839825/step, 8.99546 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46144000 1890.4264 10331.7611 6903.1754 93.8831 -67721.2958 -606.4503 0.0000 0.0000 22059.9058 -27048.5943 311.7397 -49108.5001 -26886.9232 312.6202 203.2368 210.5465 310223.3358 5.2270 3.5102 LDB: ============= START OF LOAD BALANCING ============== 44078.4 LDB: ============== END OF LOAD BALANCING =============== 44078.4 LDB: =============== DONE WITH MIGRATION ================ 44078.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44078.7 LDB: Largest compute 134 load 0.038712 is 13.0% of average load 0.297984 LDB: Average compute 0.010252 is 3.4% of average load 0.297984 LDB: TIME 44078.7 LOAD: AVG 0.297984 MAX 0.326104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44078.7 LOAD: AVG 0.297984 MAX 0.326104 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44078.7 LOAD: AVG 0.297984 MAX 0.314312 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44078.7 LDB: =============== DONE WITH MIGRATION ================ 44078.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46144500 -103.22 -39.5115 112.739 -39.5115 -591.776 -252.332 112.739 -252.332 -147.714 GPRESSURE: 46144500 81.6243 196.807 -118.895 -10.4552 -515.901 -125.854 234.089 -75.9921 -274.342 PRESSAVG: 46144500 -26.7758 -23.3955 -46.8503 -23.3955 63.0713 -18.7383 -46.8503 -18.7383 8.27972 GPRESSAVG: 46144500 -26.38 -22.6097 -46.591 -23.8167 63.0682 -16.2797 -45.5181 -18.2584 7.48164 TIMING: 46144500 CPU: 44077.8, 0.00842877/step Wall: 44077.8, 0.00842877/step, 9.02698 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46144500 1897.3163 10371.4917 6969.3086 84.8617 -67909.7168 -629.3876 0.0000 0.0000 21823.7233 -27392.4027 308.4021 -49216.1260 -27214.1754 310.5886 -280.9032 -236.2063 311308.8185 14.8584 14.7233 WRITING COORDINATES TO DCD FILE AT STEP 46145000 WRITING COORDINATES TO RESTART FILE AT STEP 46145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46145000 -2.7878 1.97373 -345.599 1.97373 -91.9644 274.403 -345.599 274.403 -287.568 GPRESSURE: 46145000 -40.7291 34.3421 -266.641 160.088 -103.868 238.888 -216.747 127.821 -175.492 PRESSAVG: 46145000 -53.1368 -82.012 5.10372 -82.012 13.3308 -2.72731 5.10372 -2.72731 -14.5068 GPRESSAVG: 46145000 -54.6643 -79.7622 7.45414 -81.4287 14.2937 -1.85649 3.07103 -3.80068 -12.826 TIMING: 46145000 CPU: 44082, 0.00843747/step Wall: 44082, 0.00843747/step, 9.03512 hours remaining, 3851.804688 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: 46145000 1883.1434 10326.4446 6876.7737 95.1033 -67678.3391 -593.9292 0.0000 0.0000 21797.2678 -27293.5355 308.0282 -49090.8033 -27121.8750 309.4550 -127.4401 -106.6967 310790.3104 -18.1043 -17.7322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46145000 PRESSURE: 46145500 179.36 414.094 -215.918 414.094 -466.404 -269.528 -215.918 -269.528 -881.151 GPRESSURE: 46145500 112.608 304.108 -195.367 211.008 -389.118 -124.071 -355.889 -328.224 -773.761 PRESSAVG: 46145500 -22.3986 45.0647 -1.40389 45.0647 85.9625 -49.8385 -1.40389 -49.8385 12.5013 GPRESSAVG: 46145500 -22.7774 44.6849 -1.44552 44.3311 87.1777 -50.942 -0.75718 -49.4478 13.2125 TIMING: 46145500 CPU: 44086.3, 0.00850162/step Wall: 44086.3, 0.00850162/step, 9.10264 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46145500 1887.1296 10451.4859 6849.3213 85.8435 -68084.9953 -681.0338 0.0000 0.0000 22021.6397 -27470.6092 311.1989 -49492.2489 -27301.5562 309.0709 -389.3984 -350.0905 309997.2682 25.3551 25.8709 LDB: ============= START OF LOAD BALANCING ============== 44091.9 LDB: ============== END OF LOAD BALANCING =============== 44091.9 LDB: =============== DONE WITH MIGRATION ================ 44091.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44092.2 LDB: Largest compute 1844 load 0.039599 is 13.3% of average load 0.297316 LDB: Average compute 0.010212 is 3.4% of average load 0.297316 LDB: TIME 44092.2 LOAD: AVG 0.297316 MAX 0.3227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44092.2 LOAD: AVG 0.297316 MAX 0.3227 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44092.2 LOAD: AVG 0.297316 MAX 0.313248 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44092.2 LDB: =============== DONE WITH MIGRATION ================ 44092.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46146000 280.875 -42.6454 59.3302 -42.6454 -180.549 -211.772 59.3302 -211.772 44.1921 GPRESSURE: 46146000 172.978 -14.8552 -47.1056 -38.3749 -162.022 -179.198 -4.72256 -197.953 172.694 PRESSAVG: 46146000 -6.45731 9.65803 -79.6766 9.65803 -34.6036 11.5528 -79.6766 11.5528 11.4457 GPRESSAVG: 46146000 -5.1889 10.3661 -80.1337 10.4056 -33.9257 11.6025 -81.0489 10.7164 10.8249 TIMING: 46146000 CPU: 44090.5, 0.00845915/step Wall: 44090.5, 0.00845915/step, 9.05599 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46146000 1862.0428 10301.3429 6926.2677 87.8111 -67988.4424 -507.4873 0.0000 0.0000 21696.7297 -27621.7354 306.6074 -49318.4651 -27445.5704 309.1149 48.1727 61.2168 311434.0529 -9.8717 -9.4299 PRESSURE: 46146500 203.411 372.893 -44.0484 372.893 -9.10362 535.721 -44.0484 535.721 355.003 GPRESSURE: 46146500 178.153 278.812 -23.0468 180.461 77.1409 356.699 -177.149 476.592 346.881 PRESSAVG: 46146500 -69.0307 52.7488 37.8155 52.7488 51.9361 55.3634 37.8155 55.3634 -20.8455 GPRESSAVG: 46146500 -67.564 51.9641 40.0956 52.783 50.0803 55.7004 38.141 54.0568 -19.8699 TIMING: 46146500 CPU: 44094.7, 0.00846173/step Wall: 44094.7, 0.00846173/step, 9.05758 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46146500 1818.8140 10213.8773 6908.2427 78.4662 -67720.0840 -776.4748 0.0000 0.0000 21851.0807 -27626.0778 308.7887 -49477.1586 -27438.3272 308.3820 183.1038 200.7249 310940.3521 -12.6467 -12.4512 PRESSURE: 46147000 644.51 258.91 -376.895 258.91 329.159 23.4123 -376.895 23.4123 625.905 GPRESSURE: 46147000 736.615 393.64 -300.27 182.482 440.885 24.9419 -416.007 132.519 594.218 PRESSAVG: 46147000 -29.6584 21.8979 85.374 21.8979 17.3207 50.9919 85.374 50.9919 5.74402 GPRESSAVG: 46147000 -29.8006 22.758 83.3084 23.8461 15.756 51.6416 85.468 48.7462 5.79154 TIMING: 46147000 CPU: 44099, 0.00841609/step Wall: 44099, 0.00841609/step, 9.00755 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46147000 1866.3766 10367.9314 6901.2041 84.9987 -67849.6114 -608.2055 0.0000 0.0000 21992.7451 -27244.5611 310.7906 -49237.3061 -27072.0059 309.4208 533.1913 590.5727 309915.3241 -2.1979 -2.7510 PRESSURE: 46147500 -571.793 -198.518 219.306 -198.518 -1002.05 -128.182 219.306 -128.182 -245.992 GPRESSURE: 46147500 -591.827 -129.025 78.276 -250.281 -837.356 -205.069 172.354 -39.9863 -254.192 PRESSAVG: 46147500 12.5737 -0.748164 19.6152 -0.748164 14.2484 -46.0266 19.6152 -46.0266 0.214004 GPRESSAVG: 46147500 12.6239 0.658764 21.7184 -0.849708 16.3571 -46.3267 18.1847 -43.4632 0.390363 TIMING: 46147500 CPU: 44103.1, 0.00837323/step Wall: 44103.1, 0.00837323/step, 8.96051 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46147500 1932.8892 10407.3882 6833.6210 75.8636 -67587.0850 -814.8837 0.0000 0.0000 21988.7953 -27163.4113 310.7348 -49152.2066 -26984.8580 310.6721 -606.6131 -561.1252 310876.2884 9.0120 9.7905 LDB: ============= START OF LOAD BALANCING ============== 44105.4 LDB: ============== END OF LOAD BALANCING =============== 44105.4 LDB: =============== DONE WITH MIGRATION ================ 44105.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44105.7 LDB: Largest compute 143 load 0.039317 is 13.2% of average load 0.298087 LDB: Average compute 0.010248 is 3.4% of average load 0.298087 LDB: TIME 44105.7 LOAD: AVG 0.298087 MAX 0.323372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44105.7 LOAD: AVG 0.298087 MAX 0.323372 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44105.7 LOAD: AVG 0.298087 MAX 0.314274 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44105.7 LDB: =============== DONE WITH MIGRATION ================ 44105.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46148000 -810.15 74.0352 266.622 74.0352 -304.502 -431.333 266.622 -431.333 -316.921 GPRESSURE: 46148000 -612.141 -91.7744 292.11 85.889 -350.917 -289.776 197.805 -294.146 -444.786 PRESSAVG: 46148000 -44.5934 -4.75755 22.8914 -4.75755 129.166 -30.2528 22.8914 -30.2528 3.47028 GPRESSAVG: 46148000 -42.5972 -9.63442 21.3606 -5.9813 127.86 -32.1669 23.2471 -29.2903 3.11439 TIMING: 46148000 CPU: 44107.4, 0.008442/step Wall: 44107.4, 0.008442/step, 9.03294 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46148000 1899.9755 10275.4128 6885.0212 79.1609 -67454.1525 -869.0133 0.0000 0.0000 22059.4041 -27124.1913 311.7326 -49183.5954 -26943.6727 311.0392 -477.1910 -469.2817 310653.1512 29.3476 29.4591 PRESSURE: 46148500 387.321 192.312 86.9969 192.312 -277.625 -152.153 86.9969 -152.153 -665.482 GPRESSURE: 46148500 373.553 404.158 103.3 162.273 -121.311 -63.4733 100.382 -63.9805 -648.614 PRESSAVG: 46148500 -89.3588 -14.5423 27.6604 -14.5423 118.47 3.06174 27.6604 3.06174 -6.8029 GPRESSAVG: 46148500 -88.286 -12.1639 26.8253 -14.8478 118.406 4.6805 28.5261 2.29257 -5.76411 TIMING: 46148500 CPU: 44111.6, 0.00839725/step Wall: 44111.6, 0.00839725/step, 8.98389 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46148500 1896.3744 10424.3458 6855.7450 79.6552 -67927.5364 -444.7371 0.0000 0.0000 21817.7626 -27298.3905 308.3178 -49116.1531 -27120.3683 310.2665 -185.2621 -132.1241 311431.9126 7.4359 8.1185 PRESSURE: 46149000 -915.252 -130.329 -52.8884 -130.329 -452.397 -223.263 -52.8884 -223.263 131.425 GPRESSURE: 46149000 -686.043 -152.163 0.373334 -42.3691 -465.323 -85.6644 -80.0907 -325.13 -25.3255 PRESSAVG: 46149000 -24.5148 -44.2912 22.1798 -44.2912 54.7917 16.8688 22.1798 16.8688 13.6353 GPRESSAVG: 46149000 -24.0382 -45.9731 22.0763 -43.9795 55.0825 15.7781 23.3468 16.1623 13.8738 TIMING: 46149000 CPU: 44115.8, 0.00838805/step Wall: 44115.8, 0.00838805/step, 8.97289 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46149000 1871.4799 10355.3442 6838.4597 95.6625 -67783.6493 -599.5422 0.0000 0.0000 21842.3555 -27379.8897 308.6654 -49222.2451 -27214.0801 311.0591 -412.0748 -392.2306 312994.5036 14.6374 14.9727 LDB: ============= START OF LOAD BALANCING ============== 44118.8 LDB: ============== END OF LOAD BALANCING =============== 44118.8 LDB: =============== DONE WITH MIGRATION ================ 44118.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44119.2 LDB: Largest compute 143 load 0.037538 is 12.6% of average load 0.297284 LDB: Average compute 0.010201 is 3.4% of average load 0.297284 LDB: TIME 44119.2 LOAD: AVG 0.297284 MAX 0.321135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44119.2 LOAD: AVG 0.297284 MAX 0.321135 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44119.2 LOAD: AVG 0.297284 MAX 0.313238 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44119.2 LDB: =============== DONE WITH MIGRATION ================ 44119.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46149500 -46.1672 309.753 16.6015 309.753 127.72 201.241 16.6015 201.241 -121.528 GPRESSURE: 46149500 31.6412 69.5349 -31.4098 213.57 174.585 141.184 39.0969 294.217 -71.5881 PRESSAVG: 46149500 -45.0799 -66.395 18.9485 -66.395 58.8261 -1.1555 18.9485 -1.1555 10.468 GPRESSAVG: 46149500 -43.3006 -66.3916 21.775 -66.4856 58.6414 -1.33434 17.2831 -1.73911 10.7906 TIMING: 46149500 CPU: 44119.9, 0.00838282/step Wall: 44119.9, 0.00838282/step, 8.96612 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46149500 1854.8563 10389.4874 6842.2289 90.1566 -67710.7067 -766.1375 0.0000 0.0000 21998.6322 -27301.4828 310.8738 -49300.1150 -27120.8626 310.9289 -13.3249 44.8794 311650.7160 8.0714 8.7105 WRITING COORDINATES TO DCD FILE AT STEP 46150000 WRITING COORDINATES TO RESTART FILE AT STEP 46150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46150000 249.94 -194.526 -49.9099 -194.526 204.644 108.944 -49.9099 108.944 -89.1205 GPRESSURE: 46150000 342.072 -315.215 -58.866 -185.996 108.328 284.21 -9.12306 -178.2 -31.6023 PRESSAVG: 46150000 13.018 -51.549 91.3081 -51.549 60.0882 -0.358244 91.3081 -0.358244 -0.679253 GPRESSAVG: 46150000 14.3086 -52.5679 90.2114 -49.7181 60.8783 -0.989581 92.1364 0.543605 -1.24137 TIMING: 46150000 CPU: 44124.1, 0.00837657/step Wall: 44124.1, 0.00837657/step, 8.95828 hours remaining, 3851.804688 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: 46150000 1815.6779 10299.2334 6893.9328 84.0849 -68031.7358 -539.2773 0.0000 0.0000 21767.4139 -27710.6703 307.6063 -49478.0842 -27543.0177 308.8407 121.8210 139.5991 311448.0662 24.1423 24.6485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46150000 PRESSURE: 46150500 316.447 19.5651 -246.427 19.5651 964.024 -73.4697 -246.427 -73.4697 510.141 GPRESSURE: 46150500 484.849 193.164 -122.955 -21.5427 774.819 11.712 -39.5893 -88.4634 589.795 PRESSAVG: 46150500 -17.1737 -22.9469 11.0486 -22.9469 -69.4834 -17.7794 11.0486 -17.7794 9.54182 GPRESSAVG: 46150500 -18.0712 -22.943 11.9115 -27.206 -68.5708 -16.5349 10.1511 -17.723 8.6921 TIMING: 46150500 CPU: 44128.3, 0.00836762/step Wall: 44128.3, 0.00836762/step, 8.94754 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46150500 1881.5433 10179.8885 6837.8978 88.1383 -68067.6132 -572.8451 0.0000 0.0000 21895.2622 -27757.7283 309.4130 -49652.9905 -27585.5287 308.0204 596.8705 616.4879 308026.0821 -25.7051 -25.9833 LDB: ============= START OF LOAD BALANCING ============== 44132.2 LDB: ============== END OF LOAD BALANCING =============== 44132.2 LDB: =============== DONE WITH MIGRATION ================ 44132.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44132.6 LDB: Largest compute 143 load 0.038228 is 12.8% of average load 0.299048 LDB: Average compute 0.010278 is 3.4% of average load 0.299048 LDB: TIME 44132.6 LOAD: AVG 0.299048 MAX 0.335937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44132.6 LOAD: AVG 0.299048 MAX 0.335937 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44132.6 LOAD: AVG 0.299048 MAX 0.315367 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44132.6 LDB: =============== DONE WITH MIGRATION ================ 44132.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46151000 41.0792 108.548 123.864 108.548 250.318 103.667 123.864 103.667 -392.566 GPRESSURE: 46151000 147.164 111.095 110.252 30.8323 219.831 64.4294 -0.479593 27.5882 -370.071 PRESSAVG: 46151000 -68.4349 45.5305 -8.30607 45.5305 86.5244 13.1195 -8.30607 13.1195 8.32295 GPRESSAVG: 46151000 -69.4361 46.1724 -9.21921 48.4244 87.4123 10.9499 -8.59417 12.4664 8.49466 TIMING: 46151000 CPU: 44132.5, 0.00846001/step Wall: 44132.5, 0.00846001/step, 9.04517 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46151000 1903.4965 10479.6504 6882.0166 103.0434 -67995.3205 -724.6095 0.0000 0.0000 21765.8749 -27585.8481 307.5846 -49351.7230 -27423.6955 309.0050 -33.7230 -1.0254 309974.9720 8.8042 8.8236 PRESSURE: 46151500 -104.91 302.861 17.8368 302.861 249.871 -225.169 17.8368 -225.169 580.355 GPRESSURE: 46151500 56.6508 266.664 -35.9936 350.138 226.667 -113.75 120.564 -246.692 551.636 PRESSAVG: 46151500 -51.1061 -58.1265 5.70038 -58.1265 83.0023 -82.2261 5.70038 -82.2261 22.6878 GPRESSAVG: 46151500 -52.573 -57.1609 8.05286 -55.9051 83.5237 -82.0154 5.62522 -82.2311 23.8748 TIMING: 46151500 CPU: 44136.7, 0.00833126/step Wall: 44136.7, 0.00833125/step, 8.90634 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46151500 1900.0025 10350.9112 6840.8049 87.2472 -67989.7910 -533.9717 0.0000 0.0000 21894.3268 -27450.4702 309.3998 -49344.7970 -27281.3727 310.6342 241.7718 278.3178 310356.9995 18.1947 18.2752 PRESSURE: 46152000 182.615 5.95761 245.93 5.95761 -47.2852 177.742 245.93 177.742 -70.0768 GPRESSURE: 46152000 212.227 42.3321 289.006 -21.8654 -15.9003 175.72 215.22 107.744 -127.222 PRESSAVG: 46152000 -48.6057 30.8789 58.8529 30.8789 28.8067 -56.9031 58.8529 -56.9031 -3.24447 GPRESSAVG: 46152000 -49.5088 33.1903 59.7367 32.8195 28.3362 -56.3814 56.9841 -56.6692 -1.25993 TIMING: 46152000 CPU: 44140.9, 0.00840527/step Wall: 44140.9, 0.00840527/step, 8.9843 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46152000 1871.2955 10356.5683 6833.5347 81.3231 -67770.8812 -759.5246 0.0000 0.0000 22007.3600 -27380.3241 310.9971 -49387.6841 -27215.4910 309.9600 21.7511 23.0348 310197.7457 -7.6812 -7.4775 LDB: ============= START OF LOAD BALANCING ============== 44145.7 LDB: ============== END OF LOAD BALANCING =============== 44145.7 LDB: =============== DONE WITH MIGRATION ================ 44145.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44146 LDB: Largest compute 138 load 0.037871 is 12.8% of average load 0.296316 LDB: Average compute 0.010203 is 3.4% of average load 0.296316 LDB: TIME 44146 LOAD: AVG 0.296316 MAX 0.319771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44146 LOAD: AVG 0.296316 MAX 0.319771 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44146 LOAD: AVG 0.296316 MAX 0.312459 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44146 LDB: =============== DONE WITH MIGRATION ================ 44146 Info: useSync: 1 useProxySync: 0 PRESSURE: 46152500 -464.298 -539.963 183.747 -539.963 -123.685 -402.334 183.747 -402.334 -86.9236 GPRESSURE: 46152500 -416.405 -347.731 22.7529 -482.665 -85.4266 -195.64 98.5955 -433.597 -30.9441 PRESSAVG: 46152500 -1.27816 -38.4328 15.8894 -38.4328 -4.27737 19.0562 15.8894 19.0562 8.01908 GPRESSAVG: 46152500 -1.78472 -39.456 16.8477 -40.2883 -2.48055 19.685 16.8103 21.3519 8.57338 TIMING: 46152500 CPU: 44145.1, 0.00837463/step Wall: 44145.1, 0.00837463/step, 8.95039 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46152500 1883.4488 10362.2078 6887.5626 93.8656 -67695.1453 -717.0846 0.0000 0.0000 21974.1455 -27210.9995 310.5277 -49185.1450 -27037.6663 310.1297 -224.9690 -177.5918 309771.3360 0.8212 1.4360 PRESSURE: 46153000 -364.201 -91.5045 369.928 -91.5045 -42.8583 215.952 369.928 215.952 -86.0388 GPRESSURE: 46153000 -260.963 -96.6836 362.968 85.1739 1.0807 187.084 374.418 244.62 -156.802 PRESSAVG: 46153000 0.281775 -49.9085 -120.433 -49.9085 2.21377 -18.6793 -120.433 -18.6793 4.59653 GPRESSAVG: 46153000 2.075 -50.5774 -120.85 -52.4913 1.38916 -20.9707 -117.723 -18.6738 6.16759 TIMING: 46153000 CPU: 44149.3, 0.0084028/step Wall: 44149.3, 0.0084028/step, 8.97932 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46153000 1840.5204 10250.5494 6934.0606 77.8287 -67411.4573 -842.1605 0.0000 0.0000 21804.3074 -27346.3512 308.1277 -49150.6587 -27172.9684 310.8311 -164.3661 -138.8948 311388.8043 2.3640 3.2106 PRESSURE: 46153500 -76.8389 322.606 -94.1862 322.606 382.013 -84.8038 -94.1862 -84.8038 559.155 GPRESSURE: 46153500 -111.196 416.348 -224.186 244.968 290.012 -100.074 -111.666 144.481 774.979 PRESSAVG: 46153500 -0.657066 -6.32832 -20.6291 -6.32832 2.9855 -67.3271 -20.6291 -67.3271 -15.3905 GPRESSAVG: 46153500 0.295239 -5.09322 -20.3234 -5.63682 2.31869 -67.4989 -20.2163 -65.0153 -16.7372 TIMING: 46153500 CPU: 44153.5, 0.00834713/step Wall: 44153.5, 0.00834713/step, 8.91867 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46153500 1832.2589 10318.3205 6880.0689 97.3572 -67604.5334 -553.5733 0.0000 0.0000 21950.4336 -27079.6676 310.1927 -49030.1012 -26912.2179 310.0853 288.1096 317.9315 311840.8248 -4.3540 -4.7078 LDB: ============= START OF LOAD BALANCING ============== 44159 LDB: ============== END OF LOAD BALANCING =============== 44159 LDB: =============== DONE WITH MIGRATION ================ 44159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44159.4 LDB: Largest compute 130 load 0.039596 is 13.3% of average load 0.297503 LDB: Average compute 0.010216 is 3.4% of average load 0.297503 LDB: TIME 44159.4 LOAD: AVG 0.297503 MAX 0.32593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44159.4 LOAD: AVG 0.297503 MAX 0.32593 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44159.4 LOAD: AVG 0.297503 MAX 0.313572 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44159.4 LDB: =============== DONE WITH MIGRATION ================ 44159.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46154000 390.49 120.415 151.066 120.415 -377.119 -406.806 151.066 -406.806 -152.522 GPRESSURE: 46154000 401.806 129.091 157.245 87.3043 -328.048 -414.713 -124.961 -171.61 -245.909 PRESSAVG: 46154000 -23.4639 -14.4121 -14.4684 -14.4121 18.3853 -48.649 -14.4684 -48.649 13.8052 GPRESSAVG: 46154000 -22.2296 -16.6448 -14.1404 -14.2414 18.8257 -48.5834 -12.0229 -48.1871 11.8476 TIMING: 46154000 CPU: 44157.7, 0.00836832/step Wall: 44157.7, 0.00836832/step, 8.94016 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46154000 1862.7545 10319.0519 6852.1015 82.5762 -67665.1132 -675.6997 0.0000 0.0000 21957.5027 -27266.8259 310.2926 -49224.3286 -27094.7281 310.4433 -46.3835 -57.3837 310976.3106 2.9089 2.8146 PRESSURE: 46154500 -620.087 -146.316 56.1596 -146.316 17.6319 2.82308 56.1596 2.82308 -84.1598 GPRESSURE: 46154500 -735.842 -192.312 -13.3275 -171.679 82.4725 21.0325 -90.8765 4.46614 -26.0106 PRESSAVG: 46154500 -17.6013 23.719 -25.5053 23.719 -17.7725 -21.0037 -25.5053 -21.0037 13.8956 GPRESSAVG: 46154500 -19.8046 22.5411 -26.8778 21.6975 -17.9275 -21.1676 -27.3667 -21.3984 13.7841 TIMING: 46154500 CPU: 44161.8, 0.00834799/step Wall: 44161.8, 0.00834799/step, 8.91727 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46154500 1870.0380 10410.1504 6844.7255 88.6992 -67457.5963 -790.1441 0.0000 0.0000 21795.1149 -27239.0124 307.9978 -49034.1273 -27068.4335 310.0540 -228.8715 -226.4601 311658.8247 -7.1594 -7.9827 WRITING COORDINATES TO DCD FILE AT STEP 46155000 WRITING COORDINATES TO RESTART FILE AT STEP 46155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46155000 28.5284 188.278 -336.241 188.278 29.2494 56.7064 -336.241 56.7064 173.795 GPRESSURE: 46155000 120.257 306.586 -378.801 224.548 21.4569 13.6647 -341.339 27.9663 79.2917 PRESSAVG: 46155000 41.1075 16.0274 2.03249 16.0274 -22.0495 -34.9685 2.03249 -34.9685 9.17412 GPRESSAVG: 46155000 39.8159 16.6582 1.82801 15.9084 -22.8413 -36.0005 2.74309 -35.3466 9.33571 TIMING: 46155000 CPU: 44166, 0.00840748/step Wall: 44166, 0.00840748/step, 8.97966 hours remaining, 3851.804688 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: 46155000 1863.4383 10294.9036 6857.1247 71.9584 -67758.4370 -501.2153 0.0000 0.0000 21787.3738 -27384.8536 307.8884 -49172.2274 -27215.2727 308.8694 77.1910 73.6684 310974.7491 9.4107 8.7701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46155000 PRESSURE: 46155500 -128.794 177.568 -255.071 177.568 111.97 -243.983 -255.071 -243.983 -273.233 GPRESSURE: 46155500 -40.2632 143.463 -140.934 161.981 166.511 -254.395 -178.333 -354.494 -333.474 PRESSAVG: 46155500 75.1032 32.8753 -40.5839 32.8753 7.75567 -1.02687 -40.5839 -1.02687 3.4722 GPRESSAVG: 46155500 76.1947 32.4238 -40.2257 32.2245 5.16334 -0.812894 -41.8679 -2.48928 3.89711 TIMING: 46155500 CPU: 44170.3, 0.00844311/step Wall: 44170.3, 0.00844311/step, 9.01654 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46155500 1943.4780 10334.5272 6804.7252 93.2672 -67603.2192 -602.9472 0.0000 0.0000 21850.8582 -27179.3106 308.7855 -49030.1688 -27012.9817 310.3563 -96.6855 -69.0755 311003.9620 28.7770 28.4184 LDB: ============= START OF LOAD BALANCING ============== 44172.5 LDB: ============== END OF LOAD BALANCING =============== 44172.5 LDB: =============== DONE WITH MIGRATION ================ 44172.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44172.8 LDB: Largest compute 2936 load 0.038339 is 12.9% of average load 0.298319 LDB: Average compute 0.010223 is 3.4% of average load 0.298319 LDB: TIME 44172.8 LOAD: AVG 0.298319 MAX 0.33036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44172.8 LOAD: AVG 0.298319 MAX 0.33036 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44172.8 LOAD: AVG 0.298319 MAX 0.31453 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44172.8 LDB: =============== DONE WITH MIGRATION ================ 44172.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46156000 -336.748 181.205 -443.31 181.205 -317.765 -169.246 -443.31 -169.246 -44.6899 GPRESSURE: 46156000 -255.855 279.335 -306.076 60.4562 -208.307 -83.0532 -251.101 -232.968 -208.45 PRESSAVG: 46156000 2.57994 -0.174163 -18.5608 -0.174163 36.8121 19.1396 -18.5608 19.1396 -6.57512 GPRESSAVG: 46156000 2.5976 -2.66029 -17.9991 -1.27747 36.391 19.1565 -20.1376 21.0471 -6.76317 TIMING: 46156000 CPU: 44174.5, 0.00842692/step Wall: 44174.5, 0.00842692/step, 8.99808 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46156000 1875.7903 10379.8856 6855.6523 83.0364 -67544.0913 -773.0629 0.0000 0.0000 22076.4616 -27046.3279 311.9736 -49122.7896 -26875.1110 310.8487 -233.0678 -224.2037 310063.2855 10.9390 10.7418 PRESSURE: 46156500 311.309 -236.81 193.344 -236.81 -57.6701 -21.4196 193.344 -21.4196 -218.191 GPRESSURE: 46156500 264.667 -224.194 348.346 -234.33 106.039 -178.22 249.111 51.6663 -234.372 PRESSAVG: 46156500 6.47474 -44.722 -72.8139 -44.722 -21.5768 -22.9177 -72.8139 -22.9177 19.9062 GPRESSAVG: 46156500 6.45998 -45.9124 -73.6919 -43.2174 -22.6653 -23.0149 -71.8508 -20.8062 19.4719 TIMING: 46156500 CPU: 44178.7, 0.00846448/step Wall: 44178.7, 0.00846448/step, 9.03701 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46156500 1879.9930 10342.0119 6833.3539 104.4842 -67510.4739 -799.2420 0.0000 0.0000 22165.2578 -26984.6150 313.2285 -49149.8728 -26817.0081 312.0497 11.8160 45.4445 311149.9373 1.6014 1.0889 PRESSURE: 46157000 -195.844 176.934 -98.5275 176.934 5.33026 -493.495 -98.5275 -493.495 222.538 GPRESSURE: 46157000 -193.755 128.6 -90.073 59.4157 92.6745 -514.15 -37.0964 -416.998 169.64 PRESSAVG: 46157000 12.5352 -19.7892 -21.3336 -19.7892 -23.025 4.3275 -21.3336 4.3275 -3.44487 GPRESSAVG: 46157000 9.47149 -20.3582 -21.0739 -21.5554 -22.9705 6.45664 -23.3051 3.23221 -4.80833 TIMING: 46157000 CPU: 44182.9, 0.00841621/step Wall: 44182.9, 0.00841621/step, 8.9843 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46157000 1845.9553 10384.9841 6857.1419 75.4802 -67723.0785 -807.9224 0.0000 0.0000 21923.3702 -27444.0691 309.8102 -49367.4393 -27266.7926 311.0011 10.6746 22.8533 310998.2039 -4.6449 -6.1024 LDB: ============= START OF LOAD BALANCING ============== 44186 LDB: ============== END OF LOAD BALANCING =============== 44186 LDB: =============== DONE WITH MIGRATION ================ 44186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44186.3 LDB: Largest compute 138 load 0.038846 is 13.0% of average load 0.298701 LDB: Average compute 0.010244 is 3.4% of average load 0.298701 LDB: TIME 44186.3 LOAD: AVG 0.298701 MAX 0.321728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44186.4 LOAD: AVG 0.298701 MAX 0.321728 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44186.4 LOAD: AVG 0.298701 MAX 0.315016 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44186.4 LDB: =============== DONE WITH MIGRATION ================ 44186.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46157500 -302.95 -91.185 -269.911 -91.185 305.152 -210.605 -269.911 -210.605 228.507 GPRESSURE: 46157500 -204.693 -172.091 -223.389 106.037 239.037 -141.279 -211.135 -225.237 239.844 PRESSAVG: 46157500 44.5096 58.0632 39.4358 58.0632 -65.2452 27.2732 39.4358 27.2732 -13.4244 GPRESSAVG: 46157500 43.7202 58.5674 38.7326 57.7772 -64.5152 26.5516 38.116 27.0185 -12.5665 TIMING: 46157500 CPU: 44187.1, 0.00845283/step Wall: 44187.1, 0.00845283/step, 9.02222 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46157500 1840.7833 10328.2397 6875.5310 77.8123 -67625.8858 -833.9863 0.0000 0.0000 21937.9548 -27399.5511 310.0163 -49337.5059 -27234.3545 309.6193 76.9028 91.3961 310930.3300 -11.3867 -11.1205 PRESSURE: 46158000 558.164 -87.9594 190.154 -87.9594 -270.64 193.183 190.154 193.183 97.4058 GPRESSURE: 46158000 552.571 -10.6482 247.385 -50.2913 -214.834 174.475 74.2687 59.9594 155.619 PRESSAVG: 46158000 4.0128 -6.98539 54.9496 -6.98539 -40.2929 -80.2634 54.9496 -80.2634 -17.2618 GPRESSAVG: 46158000 5.32991 -7.12874 55.3243 -7.40777 -39.7649 -80.5648 55.9612 -79.7803 -17.6086 TIMING: 46158000 CPU: 44191.3, 0.00835311/step Wall: 44191.3, 0.00835311/step, 8.91462 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46158000 1840.1334 10305.5208 6839.1121 82.6533 -67614.1996 -607.3609 0.0000 0.0000 21901.0607 -27253.0802 309.4949 -49154.1409 -27084.5314 310.7222 128.3099 164.4518 311065.7542 -17.8473 -17.3479 PRESSURE: 46158500 110.511 -195.616 9.83767 -195.616 -480.238 163.149 9.83767 163.149 395.312 GPRESSURE: 46158500 113.659 -128.111 -14.1064 -382.961 -313.99 233.103 -57.6959 -37.4938 302.375 PRESSAVG: 46158500 41.0582 -2.50872 -8.23317 -2.50872 -45.4215 -44.9503 -8.23317 -44.9503 57.6299 GPRESSAVG: 46158500 40.5302 -2.73078 -6.54838 -3.63332 -46.9843 -47.9667 -8.95601 -42.3604 57.9138 TIMING: 46158500 CPU: 44195.5, 0.00839906/step Wall: 44195.5, 0.00839906/step, 8.96249 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46158500 1887.9682 10317.6341 6824.3780 80.8195 -67715.7022 -476.5836 0.0000 0.0000 21961.2881 -27120.1979 310.3461 -49081.4860 -26951.5054 311.0921 8.5282 34.0147 311703.7535 17.7555 17.1532 LDB: ============= START OF LOAD BALANCING ============== 44199.4 LDB: ============== END OF LOAD BALANCING =============== 44199.4 LDB: =============== DONE WITH MIGRATION ================ 44199.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44199.8 LDB: Largest compute 952 load 0.042638 is 14.3% of average load 0.297705 LDB: Average compute 0.010210 is 3.4% of average load 0.297705 LDB: TIME 44199.8 LOAD: AVG 0.297705 MAX 0.324782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44199.8 LOAD: AVG 0.297705 MAX 0.324782 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44199.8 LOAD: AVG 0.297705 MAX 0.314019 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44199.8 LDB: =============== DONE WITH MIGRATION ================ 44199.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46159000 -152.701 -213.078 16.6912 -213.078 -138.969 2.58564 16.6912 2.58564 294.492 GPRESSURE: 46159000 -49.0145 -191.076 56.2129 -90.9807 -133.362 11.4157 -65.3505 60.6316 248.695 PRESSAVG: 46159000 46.0075 21.6137 -26.9335 21.6137 -70.4378 25.2694 -26.9335 25.2694 -15.3964 GPRESSAVG: 46159000 43.9379 20.3056 -27.52 24.8532 -68.8506 26.1071 -24.8038 24.9006 -14.9297 TIMING: 46159000 CPU: 44199.7, 0.00844658/step Wall: 44199.7, 0.00844658/step, 9.01203 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46159000 1882.0298 10341.0311 6887.0319 78.1726 -67675.7664 -745.2139 0.0000 0.0000 21800.6090 -27432.1058 308.0754 -49232.7149 -27265.2334 309.6278 0.9405 22.1061 310496.2430 -13.2756 -13.2808 PRESSURE: 46159500 452.216 247.143 -378.873 247.143 -31.0815 493.968 -378.873 493.968 -140.631 GPRESSURE: 46159500 439.751 275.734 -499.332 194.4 -2.65269 346.905 -217.923 295.311 -125.872 PRESSAVG: 46159500 -32.8839 28.2387 5.93098 28.2387 71.4948 -15.5369 5.93098 -15.5369 10.619 GPRESSAVG: 46159500 -29.7038 29.7562 7.23286 26.2514 69.4707 -16.2274 6.41913 -14.1769 10.0212 TIMING: 46159500 CPU: 44203.9, 0.00839567/step Wall: 44203.9, 0.00839567/step, 8.95654 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46159500 1905.4810 10155.4832 6857.2763 94.7489 -67702.7291 -641.3322 0.0000 0.0000 21956.5608 -27374.5110 310.2792 -49331.0718 -27196.8964 309.8613 93.5011 103.7422 309943.5848 16.4100 16.5961 WRITING COORDINATES TO DCD FILE AT STEP 46160000 WRITING COORDINATES TO RESTART FILE AT STEP 46160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46160000 95.3295 70.3269 -151.828 70.3269 427.831 -175.458 -151.828 -175.458 -655.583 GPRESSURE: 46160000 190.876 43.2318 -269.127 214.06 297.778 -351.787 -0.452508 6.82761 -618.699 PRESSAVG: 46160000 -19.3528 68.7224 2.12535 68.7224 30.0658 52.5037 2.12535 52.5037 -0.529271 GPRESSAVG: 46160000 -18.5185 67.7893 0.187075 69.6251 30.6159 54.6445 3.25483 51.4144 -1.1003 TIMING: 46160000 CPU: 44208.2, 0.00846781/step Wall: 44208.2, 0.00846781/step, 9.03233 hours remaining, 3851.804688 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: 46160000 1802.7540 10336.9693 6843.3001 90.1654 -67620.0221 -798.5378 0.0000 0.0000 21963.5595 -27381.8115 310.3782 -49345.3711 -27212.4662 309.8704 -44.1409 -43.3483 309456.6525 3.3946 3.6657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46160000 LDB: ============= START OF LOAD BALANCING ============== 44212.9 LDB: ============== END OF LOAD BALANCING =============== 44212.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44212.9 LDB: ============= START OF LOAD BALANCING ============== 44213.3 LDB: Largest compute 134 load 0.038766 is 13.0% of average load 0.297759 LDB: Average compute 0.010240 is 3.4% of average load 0.297759 LDB: TIME 44213.3 LOAD: AVG 0.297759 MAX 0.318195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44213.3 LOAD: AVG 0.297759 MAX 0.318195 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44213.3 LOAD: AVG 0.297759 MAX 0.313815 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44213.3 LDB: =============== DONE WITH MIGRATION ================ 44213.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46160500 500.797 139.891 61.8606 139.891 581.17 -269.61 61.8606 -269.61 195.016 GPRESSURE: 46160500 549.547 174.018 -117.873 96.464 534.993 -257.714 16.8841 -303.911 239.344 PRESSAVG: 46160500 -30.0194 9.07341 -20.3368 9.07341 9.52282 10.9834 -20.3368 10.9834 -22.261 GPRESSAVG: 46160500 -30.8925 10.7664 -19.0528 8.86372 10.0553 13.3997 -19.5656 7.625 -21.2825 TIMING: 46160500 CPU: 44212.4, 0.00846733/step Wall: 44212.4, 0.00846733/step, 9.03064 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46160500 1911.1742 10282.0442 6854.0600 95.3736 -67777.6891 -705.2388 0.0000 0.0000 22114.3170 -27225.9589 312.5086 -49340.2759 -27044.0442 309.6688 425.6609 441.2950 308919.6342 -14.2525 -14.0399 PRESSURE: 46161000 -97.9307 283.265 223.735 283.265 307.393 -9.73773 223.735 -9.73773 162.863 GPRESSURE: 46161000 -87.0339 126.604 215.055 368.369 338.118 57.3013 248.894 -151.689 220.338 PRESSAVG: 46161000 21.8007 28.3315 5.38732 28.3315 43.5709 -35.5923 5.38732 -35.5923 -27.8566 GPRESSAVG: 46161000 24.3875 29.3744 5.12101 28.0163 40.8019 -35.6353 7.52614 -33.5259 -26.4012 TIMING: 46161000 CPU: 44216.6, 0.00844549/step Wall: 44216.6, 0.00844549/step, 9.00617 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46161000 1869.8253 10417.4114 6910.8793 79.3371 -67737.6950 -629.1465 0.0000 0.0000 22022.6250 -27066.7634 311.2128 -49089.3884 -26896.5622 310.2273 124.1086 157.1407 309611.6212 12.5050 12.9294 PRESSURE: 46161500 -223.281 -175.6 60.0013 -175.6 165.459 -224.619 60.0013 -224.619 -762.808 GPRESSURE: 46161500 -284.272 -377.687 53.64 -208.389 -9.83159 -216.013 17.4827 -340.746 -477.456 PRESSAVG: 46161500 36.7942 57.5702 26.3462 57.5702 -12.8595 -15.3265 26.3462 -15.3265 3.96682 GPRESSAVG: 46161500 35.9889 55.1985 25.4822 58.183 -12.948 -16.2793 24.7204 -17.5232 3.71075 TIMING: 46161500 CPU: 44220.8, 0.00843917/step Wall: 44220.8, 0.00843917/step, 8.99827 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46161500 1911.1824 10327.4041 6886.5881 81.8827 -67652.1398 -648.7916 0.0000 0.0000 21974.5723 -27119.3018 310.5338 -49093.8741 -26955.7079 311.0629 -273.5434 -257.1866 311419.5304 9.3005 8.9172 LDB: ============= START OF LOAD BALANCING ============== 44226.4 LDB: ============== END OF LOAD BALANCING =============== 44226.4 LDB: =============== DONE WITH MIGRATION ================ 44226.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44226.8 LDB: Largest compute 952 load 0.040181 is 13.5% of average load 0.296618 LDB: Average compute 0.010190 is 3.4% of average load 0.296618 LDB: TIME 44226.8 LOAD: AVG 0.296618 MAX 0.316411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44226.8 LOAD: AVG 0.296618 MAX 0.316411 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44226.8 LOAD: AVG 0.296618 MAX 0.312637 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44226.8 LDB: =============== DONE WITH MIGRATION ================ 44226.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46162000 -839.261 240.092 -295.035 240.092 -260.352 -396.872 -295.035 -396.872 -60.9033 GPRESSURE: 46162000 -782.18 59.2225 -220.279 293.625 -217.762 -270.619 -155.438 -429.136 -133.667 PRESSAVG: 46162000 -25.7802 26.7456 5.38911 26.7456 -8.24677 -11.3434 5.38911 -11.3434 29.4523 GPRESSAVG: 46162000 -24.2142 27.6595 5.40113 27.1004 -7.85965 -12.5478 5.08734 -10.4443 29.0312 TIMING: 46162000 CPU: 44225.1, 0.00844023/step Wall: 44225.1, 0.00844023/step, 8.99822 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46162000 1815.8586 10241.6112 6794.2430 75.9324 -67789.1950 -533.2901 0.0000 0.0000 21859.1998 -27535.6401 308.9034 -49394.8399 -27356.7047 309.4748 -386.8389 -377.8699 312002.9703 -1.5249 -1.0142 PRESSURE: 46162500 -279.173 119.224 0.825351 119.224 120.234 -94.7659 0.825351 -94.7659 -184.498 GPRESSURE: 46162500 -170.393 215.382 -10.8531 -12.7094 174.534 -81.3865 33.5592 -279.839 -262.833 PRESSAVG: 46162500 25.1536 57.0694 47.1053 57.0694 0.515536 -24.9066 47.1053 -24.9066 19.2541 GPRESSAVG: 46162500 23.7379 59.5734 46.9145 57.4516 1.38212 -23.7434 46.7947 -26.1231 19.9719 TIMING: 46162500 CPU: 44229.3, 0.00844034/step Wall: 44229.3, 0.00844034/step, 8.99716 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46162500 1887.5573 10294.1161 6886.2761 78.4555 -67883.5095 -662.0541 0.0000 0.0000 22024.8053 -27374.3533 311.2436 -49399.1586 -27197.4787 310.7281 -114.4788 -86.2311 310569.0119 14.9744 15.0306 PRESSURE: 46163000 127.635 -12.9103 -193.122 -12.9103 7.28921 -226.413 -193.122 -226.413 149.601 GPRESSURE: 46163000 142.815 -41.5277 -81.9093 -1.11215 222.133 -201.917 -161.719 -235.459 31.1348 PRESSAVG: 46163000 13.2552 -6.26353 -25.2044 -6.26353 -29.3519 -49.1459 -25.2044 -49.1459 -16.8733 GPRESSAVG: 46163000 14.5895 -5.22843 -25.6441 -5.96194 -28.8164 -48.9244 -21.3773 -48.8358 -16.6599 TIMING: 46163000 CPU: 44233.5, 0.00836971/step Wall: 44233.5, 0.00836971/step, 8.92072 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46163000 1891.4733 10354.1092 6888.2321 80.1564 -67894.4161 -606.0393 0.0000 0.0000 22088.2579 -27198.2265 312.1403 -49286.4844 -27030.8128 310.1746 94.8416 132.0276 310375.9523 -10.9900 -10.2956 PRESSURE: 46163500 76.2793 15.5394 -299.132 15.5394 589.626 -283.138 -299.132 -283.138 480.311 GPRESSURE: 46163500 53.3486 46.1764 -276.608 192.908 606.578 -286.298 -393.576 -338.344 577.614 PRESSAVG: 46163500 13.4526 17.3756 20.701 17.3756 34.5513 -33.0131 20.701 -33.0131 19.4212 GPRESSAVG: 46163500 12.7711 17.7105 22.0413 17.3821 33.89 -32.8625 19.5326 -32.037 20.1938 TIMING: 46163500 CPU: 44237.7, 0.00836068/step Wall: 44237.7, 0.00836068/step, 8.90993 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46163500 1903.8347 10336.4404 6838.4186 87.0809 -67938.4392 -485.3373 0.0000 0.0000 21773.7857 -27484.2162 307.6964 -49258.0019 -27315.4617 309.8631 382.0722 412.5136 308211.2749 22.4750 22.2850 LDB: ============= START OF LOAD BALANCING ============== 44239.9 LDB: ============== END OF LOAD BALANCING =============== 44239.9 LDB: =============== DONE WITH MIGRATION ================ 44239.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44240.2 LDB: Largest compute 952 load 0.042485 is 14.2% of average load 0.298655 LDB: Average compute 0.010260 is 3.4% of average load 0.298655 LDB: TIME 44240.2 LOAD: AVG 0.298655 MAX 0.320274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44240.2 LOAD: AVG 0.298655 MAX 0.320274 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44240.2 LOAD: AVG 0.298655 MAX 0.314213 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44240.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44240.2 PRESSURE: 46164000 -94.6328 48.7379 -201.296 48.7379 191.627 470.651 -201.296 470.651 -410.635 GPRESSURE: 46164000 26.8497 -128.725 -234.431 6.03545 -60.5018 608.756 -162.859 453.206 -198.202 PRESSAVG: 46164000 -14.8969 34.8993 21.2527 34.8993 3.69023 -0.751386 21.2527 -0.751386 17.0454 GPRESSAVG: 46164000 -15.5232 33.7351 20.8069 37.7486 2.71344 -0.875508 22.6499 -0.359511 15.6899 TIMING: 46164000 CPU: 44241.9, 0.00843694/step Wall: 44241.9, 0.00843694/step, 8.99003 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46164000 1879.5764 10534.6187 6896.9584 79.2484 -67889.4654 -728.9818 0.0000 0.0000 21931.5954 -27296.4500 309.9264 -49228.0454 -27129.8872 310.0975 -104.5467 -77.2848 309026.2096 1.9463 0.9601 PRESSURE: 46164500 301.505 266.623 139.262 266.623 309.708 -176.891 139.262 -176.891 36.3321 GPRESSURE: 46164500 345.011 171.295 105.304 176.342 248.564 -206.016 118.133 -21.767 95.8637 PRESSAVG: 46164500 41.2708 67.5635 -39.246 67.5635 12.4109 4.41031 -39.246 4.41031 19.2887 GPRESSAVG: 46164500 40.5538 69.0273 -38.2493 65.0712 12.9213 5.47361 -40.7144 4.91848 18.1733 TIMING: 46164500 CPU: 44246.1, 0.0084117/step Wall: 44246.1, 0.0084117/step, 8.96197 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46164500 1873.9911 10392.5333 6872.7472 88.6197 -67933.9038 -704.0249 0.0000 0.0000 21982.6223 -27427.4152 310.6475 -49410.0374 -27251.7414 309.4035 215.8482 229.8131 309663.6857 24.3235 23.8828 WRITING COORDINATES TO DCD FILE AT STEP 46165000 WRITING COORDINATES TO RESTART FILE AT STEP 46165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46165000 289.572 320.497 -82.0572 320.497 -483.639 -163.106 -82.0572 -163.106 -73.7074 GPRESSURE: 46165000 187.49 367.465 -214.308 340.786 -433.91 -120.363 -206.043 -164.152 -30.0688 PRESSAVG: 46165000 0.694953 108.152 34.3998 108.152 36.8149 -60.2907 34.3998 -60.2907 -18.6793 GPRESSAVG: 46165000 1.24387 105.571 32.8082 110.021 36.5735 -59.8477 36.3458 -62.2243 -18.3572 TIMING: 46165000 CPU: 44250.3, 0.00845061/step Wall: 44250.3, 0.00845061/step, 9.00225 hours remaining, 3851.804688 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: 46165000 1858.9628 10370.4902 6877.3652 91.1072 -68100.3990 -535.1857 0.0000 0.0000 21909.2834 -27528.3759 309.6111 -49437.6594 -27359.4875 309.8265 -89.2579 -92.1631 310637.1814 6.2768 6.4867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46165000 LDB: ============= START OF LOAD BALANCING ============== 44253.4 LDB: ============== END OF LOAD BALANCING =============== 44253.4 LDB: =============== DONE WITH MIGRATION ================ 44253.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44253.7 LDB: Largest compute 754 load 0.038665 is 13.0% of average load 0.298338 LDB: Average compute 0.010242 is 3.4% of average load 0.298338 LDB: TIME 44253.7 LOAD: AVG 0.298338 MAX 0.322646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44253.7 LOAD: AVG 0.298338 MAX 0.322646 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44253.7 LOAD: AVG 0.298338 MAX 0.314644 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44253.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44253.7 PRESSURE: 46165500 -157.202 -22.1277 -73.1699 -22.1277 -240.636 -259.671 -73.1699 -259.671 -28.5579 GPRESSURE: 46165500 -239.201 -264.666 -61.2875 -137.01 -210.905 -239.015 215.641 -88.7134 24.7497 PRESSAVG: 46165500 -25.4103 75.0459 67.7785 75.0459 -4.09579 -29.2361 67.7785 -29.2361 12.3579 GPRESSAVG: 46165500 -24.6936 74.4782 68.1848 75.6214 -3.28896 -30.7697 68.4183 -29.2122 11.3616 TIMING: 46165500 CPU: 44254.5, 0.00844691/step Wall: 44254.5, 0.0084469/step, 8.99713 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46165500 1903.1945 10440.9483 6816.1217 79.8431 -67900.9494 -617.9561 0.0000 0.0000 21907.5256 -27371.2723 309.5863 -49278.7979 -27197.7032 309.3814 -142.1319 -141.7853 311046.3690 -5.7161 -5.5403 PRESSURE: 46166000 -54.3879 39.9316 -201.947 39.9316 -929.749 -232.077 -201.947 -232.077 -152.238 GPRESSURE: 46166000 -139.057 -37.0753 -179.101 106.495 -751.563 -273.342 -149.887 -260.355 -140.421 PRESSAVG: 46166000 15.0643 35.1553 83.2971 35.1553 9.50909 -18.9707 83.2971 -18.9707 -6.13101 GPRESSAVG: 46166000 14.7789 35.0154 83.5469 35.2713 7.90634 -16.498 81.2666 -18.9953 -5.95602 TIMING: 46166000 CPU: 44258.7, 0.00840319/step Wall: 44258.7, 0.00840319/step, 8.9494 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46166000 1936.9514 10296.3067 6858.5973 84.7049 -67771.8634 -695.1454 0.0000 0.0000 22034.9799 -27255.4686 311.3874 -49290.4485 -27080.5171 310.7474 -378.7918 -343.6806 309934.2074 6.1474 5.5764 PRESSURE: 46166500 492.366 -222.673 273.945 -222.673 203.434 -77.4033 273.945 -77.4033 -178.25 GPRESSURE: 46166500 460.233 -64.2394 136.419 -208.622 288.586 -51.2013 207.704 -337.317 -130.393 PRESSAVG: 46166500 69.2673 34.0194 71.5262 34.0194 -0.848882 -1.92079 71.5262 -1.92079 14.9141 GPRESSAVG: 46166500 68.8265 35.3876 70.9521 31.9411 -0.0616091 -2.40888 72.3006 -0.981807 15.418 TIMING: 46166500 CPU: 44262.9, 0.00839607/step Wall: 44262.9, 0.00839607/step, 8.94065 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46166500 1853.9658 10454.2734 6877.5276 76.7994 -67654.3204 -722.2436 0.0000 0.0000 21836.3336 -27277.6642 308.5803 -49113.9979 -27112.6993 310.3207 172.5167 206.1418 310740.1874 27.7775 28.0610 LDB: ============= START OF LOAD BALANCING ============== 44266.8 LDB: ============== END OF LOAD BALANCING =============== 44266.8 LDB: =============== DONE WITH MIGRATION ================ 44266.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44267.2 LDB: Largest compute 143 load 0.042834 is 14.4% of average load 0.296972 LDB: Average compute 0.010228 is 3.4% of average load 0.296972 LDB: TIME 44267.2 LOAD: AVG 0.296972 MAX 0.318816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44267.2 LOAD: AVG 0.296972 MAX 0.318816 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44267.2 LOAD: AVG 0.296972 MAX 0.312503 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44267.2 LDB: =============== DONE WITH MIGRATION ================ 44267.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46167000 329.677 -109.14 -276.927 -109.14 -54.6402 104.631 -276.927 104.631 -555.108 GPRESSURE: 46167000 226.83 -215.53 -227.958 -135.333 85.376 225.554 -226.392 65.156 -561.378 PRESSAVG: 46167000 -15.4739 -19.8299 38.3088 -19.8299 -8.76909 20.2331 38.3088 20.2331 -6.35699 GPRESSAVG: 46167000 -16.2317 -18.7416 36.1151 -20.6463 -11.2174 21.4301 37.5148 21.1112 -4.00976 TIMING: 46167000 CPU: 44267.1, 0.00841843/step Wall: 44267.1, 0.00841843/step, 8.96329 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46167000 1848.4320 10366.9779 6875.5758 90.6084 -67672.8272 -764.3318 0.0000 0.0000 21947.4760 -27308.0888 310.1509 -49255.5649 -27129.2246 309.5280 -93.3570 -83.0575 310519.9375 -10.2000 -10.4863 PRESSURE: 46167500 208.344 -297.777 42.7585 -297.777 373.301 236.807 42.7585 236.807 186.682 GPRESSURE: 46167500 361.833 -259.334 148.29 -69.6451 499.297 236.338 186.268 228.183 8.57934 PRESSAVG: 46167500 33.2191 30.5347 25.6154 30.5347 -69.1077 3.18144 25.6154 3.18144 -13.3443 GPRESSAVG: 46167500 33.4148 32.6868 25.7131 30.2652 -68.2828 1.84197 23.5601 6.28287 -13.6308 TIMING: 46167500 CPU: 44271.3, 0.00841105/step Wall: 44271.3, 0.00841105/step, 8.95426 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46167500 1832.5773 10390.8721 6933.5242 78.1416 -67698.4024 -632.1439 0.0000 0.0000 21826.6962 -27268.7348 308.4441 -49095.4310 -27098.6878 310.1550 256.1088 289.9031 310715.4835 -16.4110 -16.1663 PRESSURE: 46168000 -270.228 308.394 -59.7529 308.394 199.737 368.25 -59.7529 368.25 -176.573 GPRESSURE: 46168000 -269.517 471.141 -106.638 172.625 188.582 174.802 -145.34 474.015 -121.49 PRESSAVG: 46168000 72.9799 -14.0247 -73.1162 -14.0247 -20.0575 1.79544 -73.1162 1.79544 -6.05786 GPRESSAVG: 46168000 70.9379 -14.4592 -73.7355 -12.2872 -20.1439 3.33007 -72.8898 1.6967 -5.10589 TIMING: 46168000 CPU: 44275.6, 0.00847248/step Wall: 44275.6, 0.00847248/step, 9.01849 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46168000 1859.1551 10328.2126 6894.2534 71.3029 -67987.8940 -430.3410 0.0000 0.0000 21977.4945 -27287.8164 310.5751 -49265.3108 -27119.5465 309.7118 -82.3547 -67.4749 311742.5790 15.6215 15.2294 LDB: ============= START OF LOAD BALANCING ============== 44280.3 LDB: ============== END OF LOAD BALANCING =============== 44280.3 LDB: =============== DONE WITH MIGRATION ================ 44280.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44280.7 LDB: Largest compute 143 load 0.042378 is 14.2% of average load 0.298183 LDB: Average compute 0.010223 is 3.4% of average load 0.298183 LDB: TIME 44280.7 LOAD: AVG 0.298183 MAX 0.328654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44280.7 LOAD: AVG 0.298183 MAX 0.328654 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44280.7 LOAD: AVG 0.298183 MAX 0.314257 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44280.7 LDB: =============== DONE WITH MIGRATION ================ 44280.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46168500 326.714 120.49 -87.6929 120.49 -117.383 299.044 -87.6929 299.044 169.725 GPRESSURE: 46168500 244.586 111.395 3.25039 136.984 -54.3787 248.058 -116.132 123.727 283.415 PRESSAVG: 46168500 14.4688 -14.1111 -23.6772 -14.1111 4.71594 -54.9507 -23.6772 -54.9507 11.2084 GPRESSAVG: 46168500 14.0858 -17.3855 -22.9285 -11.761 3.74998 -56.1569 -26.092 -54.0906 11.0445 TIMING: 46168500 CPU: 44279.8, 0.00843602/step Wall: 44279.8, 0.00843602/step, 8.9785 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46168500 1830.7573 10275.6773 6911.7613 84.9706 -67963.0410 -601.9418 0.0000 0.0000 21919.7539 -27542.0625 309.7591 -49461.8164 -27371.1340 310.2965 126.3520 157.8742 311406.1890 10.1310 9.6267 PRESSURE: 46169000 257.686 47.7847 64.3151 47.7847 17.0367 -32.574 64.3151 -32.574 -614.786 GPRESSURE: 46169000 299.624 -21.7438 76.1402 171.513 -50.6345 32.5508 142.993 15.571 -520.614 PRESSAVG: 46169000 40.4768 -66.0637 -8.38338 -66.0637 -40.9346 -17.1768 -8.38338 -17.1768 24.6677 GPRESSAVG: 46169000 40.8211 -65.6933 -10.4666 -65.6619 -42.8709 -16.2521 -7.72869 -17.5784 24.1839 TIMING: 46169000 CPU: 44284, 0.00840573/step Wall: 44284, 0.00840573/step, 8.9451 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46169000 1847.4234 10309.9133 6856.2612 101.4441 -67846.1580 -775.3959 0.0000 0.0000 21944.1907 -27562.3212 310.1044 -49506.5118 -27393.2357 308.1146 -113.3545 -90.5415 310037.0074 8.0700 7.3780 PRESSURE: 46169500 215.121 -210.715 -393.42 -210.715 -230.767 88.1731 -393.42 88.1731 32.4881 GPRESSURE: 46169500 220.031 -171.957 -411.652 -69.4958 -166.805 -27.8256 -274.94 6.71371 -85.2264 PRESSAVG: 46169500 -45.2311 30.0335 4.04542 30.0335 59.3185 -14.1052 4.04542 -14.1052 8.97632 GPRESSAVG: 46169500 -45.535 31.1039 5.5089 28.5583 59.695 -15.5567 4.84854 -13.5612 9.72437 TIMING: 46169500 CPU: 44288.2, 0.00840996/step Wall: 44288.2, 0.00840996/step, 8.94843 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46169500 1845.6544 10302.3229 6840.5162 71.9450 -67800.8025 -701.4536 0.0000 0.0000 21933.9474 -27507.8701 309.9597 -49441.8176 -27334.9159 309.2675 5.6142 -10.6670 310617.1257 7.6879 7.9615 LDB: ============= START OF LOAD BALANCING ============== 44293.8 LDB: ============== END OF LOAD BALANCING =============== 44293.8 LDB: =============== DONE WITH MIGRATION ================ 44293.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44294.1 LDB: Largest compute 143 load 0.042334 is 14.2% of average load 0.298350 LDB: Average compute 0.010228 is 3.4% of average load 0.298350 LDB: TIME 44294.1 LOAD: AVG 0.29835 MAX 0.31951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44294.1 LOAD: AVG 0.29835 MAX 0.31951 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44294.1 LOAD: AVG 0.29835 MAX 0.314531 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44294.1 LDB: =============== DONE WITH MIGRATION ================ 44294.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46170000 WRITING COORDINATES TO RESTART FILE AT STEP 46170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46170000 -20.0641 5.63663 -284.572 5.63663 -454.935 -375.913 -284.572 -375.913 83.0044 GPRESSURE: 46170000 29.081 143.367 -230.938 15.7695 -458.057 -235.368 -240.021 -275.566 36.9443 PRESSAVG: 46170000 -59.4063 -21.2605 17.8047 -21.2605 -13.5341 12.0818 17.8047 12.0818 22.1871 GPRESSAVG: 46170000 -58.0496 -21.5238 16.4683 -23.7332 -13.495 11.3062 14.5282 11.651 22.2224 TIMING: 46170000 CPU: 44292.5, 0.00856531/step Wall: 44292.5, 0.00856532/step, 9.11254 hours remaining, 3851.804688 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: 46170000 1866.0996 10391.4121 6911.9844 98.3957 -68029.9726 -573.0712 0.0000 0.0000 21812.7277 -27522.4243 308.2467 -49335.1520 -27344.2402 309.4257 -130.6648 -130.6774 309364.9449 -16.9178 -16.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46170000 PRESSURE: 46170500 -290.969 289.975 255.541 289.975 -463.595 115.81 255.541 115.81 156.969 GPRESSURE: 46170500 -37.604 410.307 189.675 72.6525 -496.182 -67.7005 251.797 56.1353 -21.4767 PRESSAVG: 46170500 55.3075 -17.3773 7.87538 -17.3773 -8.44913 -32.7143 7.87538 -32.7143 -9.6893 GPRESSAVG: 46170500 55.2051 -19.3733 6.56034 -15.6867 -8.68165 -33.5241 7.42867 -35.3467 -8.78737 TIMING: 46170500 CPU: 44296.7, 0.00845897/step Wall: 44296.7, 0.00845897/step, 8.99823 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46170500 1825.3582 10383.0330 6894.2467 82.7923 -67617.8400 -802.8852 0.0000 0.0000 21927.6285 -27307.6665 309.8704 -49235.2950 -27128.9902 310.5864 -199.1981 -185.0875 310725.7210 12.3897 12.5787 PRESSURE: 46171000 156.41 -323.748 549.058 -323.748 193.289 73.1448 549.058 73.1448 -432.151 GPRESSURE: 46171000 69.5395 -147.548 432.745 -245.787 295.708 116.05 443.756 -18.2985 -408.545 PRESSAVG: 46171000 -15.535 70.9337 48.4433 70.9337 54.8974 1.26958 48.4433 1.26958 -25.0575 GPRESSAVG: 46171000 -17.0933 73.221 47.6067 69.5934 53.8243 2.53084 47.2813 1.79767 -25.1659 TIMING: 46171000 CPU: 44300.9, 0.00844336/step Wall: 44300.9, 0.00844336/step, 8.98045 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46171000 1883.2054 10487.4469 6851.6620 75.9371 -68046.3112 -540.5831 0.0000 0.0000 21973.3670 -27315.2758 310.5167 -49288.6428 -27142.3150 309.7085 -27.4841 -14.4325 310097.2643 4.7683 3.8550 PRESSURE: 46171500 -182.39 398.381 -74.0157 398.381 -170.518 -179.085 -74.0157 -179.085 176.379 GPRESSURE: 46171500 -158.172 279.463 -88.9134 452.971 -219.144 -228.582 -173.29 -247.107 241.536 PRESSAVG: 46171500 -7.59695 45.0401 40.9078 45.0401 -14.0683 1.12243 40.9078 1.12243 22.7011 GPRESSAVG: 46171500 -8.52934 44.9543 40.1349 45.2049 -15.8467 0.824182 40.2119 0.71393 24.8153 TIMING: 46171500 CPU: 44305.1, 0.00842459/step Wall: 44305.1, 0.00842459/step, 8.95932 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46171500 1838.3019 10443.9312 6849.5463 74.1088 -67735.6924 -648.5843 0.0000 0.0000 21931.7235 -27246.6649 309.9283 -49178.3884 -27077.4005 311.5083 -58.8429 -45.2601 309398.5429 0.3453 0.1464 LDB: ============= START OF LOAD BALANCING ============== 44307.4 LDB: ============== END OF LOAD BALANCING =============== 44307.4 LDB: =============== DONE WITH MIGRATION ================ 44307.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44307.7 LDB: Largest compute 143 load 0.038428 is 12.9% of average load 0.298632 LDB: Average compute 0.010255 is 3.4% of average load 0.298632 LDB: TIME 44307.7 LOAD: AVG 0.298632 MAX 0.323942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44307.7 LOAD: AVG 0.298632 MAX 0.323942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44307.7 LOAD: AVG 0.298632 MAX 0.314689 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44307.7 LDB: =============== DONE WITH MIGRATION ================ 44307.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46172000 -238.225 538.667 -28.2223 538.667 -262.965 39.2168 -28.2223 39.2168 -340.278 GPRESSURE: 46172000 -158.928 315.278 -1.80962 274.559 -301.983 -41.1582 -124.02 95.4649 -328.079 PRESSAVG: 46172000 -18.7707 8.83623 -15.2657 8.83623 17.2603 -2.96209 -15.2657 -2.96209 -9.93584 GPRESSAVG: 46172000 -17.2333 8.27387 -14.3266 10.2248 16.0931 -1.43221 -16.7008 -4.44373 -12.0843 TIMING: 46172000 CPU: 44309.3, 0.00839864/step Wall: 44309.3, 0.00839864/step, 8.93056 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46172000 1902.0988 10432.3656 6877.7331 73.4137 -67686.0154 -671.7373 0.0000 0.0000 21798.1364 -27274.0051 308.0405 -49072.1415 -27113.5625 311.3420 -280.4890 -262.9967 311918.4811 -3.8154 -4.4081 PRESSURE: 46172500 532.289 130.594 117.075 130.594 32.2823 -560.944 117.075 -560.944 -60.1273 GPRESSURE: 46172500 553.929 -28.6594 219.783 145.523 179.427 -494.113 224.803 -567.724 -99.2489 PRESSAVG: 46172500 5.97853 79.1417 -50.1004 79.1417 87.4451 3.4628 -50.1004 3.4628 -4.62536 GPRESSAVG: 46172500 7.52619 79.5769 -50.7568 78.7056 87.1369 3.79209 -48.7194 4.32301 -3.65872 TIMING: 46172500 CPU: 44313.5, 0.00839086/step Wall: 44313.5, 0.00839086/step, 8.92112 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46172500 1860.7461 10255.9686 6914.9630 84.2445 -68237.9250 -434.2869 0.0000 0.0000 21877.1593 -27679.1303 309.1572 -49556.2896 -27509.3047 309.2575 168.1480 211.3690 309205.4616 29.5994 30.3348 PRESSURE: 46173000 383.946 158.254 -132.299 158.254 537.038 148.986 -132.299 148.986 23.5056 GPRESSURE: 46173000 502.194 181.621 23.2411 36.8774 440.062 138.167 -39.17 51.5622 51.9172 PRESSAVG: 46173000 5.42008 21.675 -46.9615 21.675 50.7974 18.7009 -46.9615 18.7009 -2.07535 GPRESSAVG: 46173000 5.68006 23.4214 -48.0775 19.0892 52.1338 19.7448 -47.1155 15.6992 -2.17099 TIMING: 46173000 CPU: 44317.7, 0.00839595/step Wall: 44317.7, 0.00839595/step, 8.92536 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46173000 1825.1689 10351.1714 6881.8510 87.1396 -67893.3419 -506.6471 0.0000 0.0000 21794.8535 -27459.8045 307.9941 -49254.6580 -27286.9269 308.5939 314.8299 331.3912 311486.3637 18.0474 18.5476 LDB: ============= START OF LOAD BALANCING ============== 44320.8 LDB: ============== END OF LOAD BALANCING =============== 44320.8 LDB: =============== DONE WITH MIGRATION ================ 44320.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44321.1 LDB: Largest compute 952 load 0.044062 is 14.9% of average load 0.295986 LDB: Average compute 0.010183 is 3.4% of average load 0.295986 LDB: TIME 44321.1 LOAD: AVG 0.295986 MAX 0.318405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44321.1 LOAD: AVG 0.295986 MAX 0.318405 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44321.1 LOAD: AVG 0.295986 MAX 0.31198 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44321.2 LDB: =============== DONE WITH MIGRATION ================ 44321.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46173500 -677.465 -256.702 160.324 -256.702 241.423 39.0784 160.324 39.0784 411.101 GPRESSURE: 46173500 -489.839 -224.332 273.265 -175.102 151.521 85.027 210.049 30.7649 333.108 PRESSAVG: 46173500 6.8526 55.5152 61.0793 55.5152 10.099 -70.4516 61.0793 -70.4516 0.854269 GPRESSAVG: 46173500 6.76016 54.1956 59.9979 57.9057 9.71886 -69.6609 60.24 -71.8363 1.32914 TIMING: 46173500 CPU: 44321.9, 0.00840968/step Wall: 44321.9, 0.00840968/step, 8.93878 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46173500 1802.6732 10376.2927 6845.7341 96.1505 -67735.7065 -644.4561 0.0000 0.0000 21729.8127 -27529.4994 307.0750 -49259.3121 -27356.4400 308.6505 -8.3141 -1.7366 310816.6612 5.9353 5.9361 PRESSURE: 46174000 28.8043 151.751 134.495 151.751 475.988 423.761 134.495 423.761 -271.172 GPRESSURE: 46174000 113.529 31.2395 191.487 102.304 337.512 435.403 242.333 313.366 -163.824 PRESSAVG: 46174000 36.7905 39.9193 103.411 39.9193 -13.0176 34.8919 103.411 34.8919 1.54566 GPRESSAVG: 46174000 35.69 41.4527 103.269 39.8766 -14.6736 32.2916 104.588 34.9278 1.06301 TIMING: 46174000 CPU: 44326.1, 0.00839188/step Wall: 44326.1, 0.00839188/step, 8.9187 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46174000 1890.4865 10289.3967 6906.3897 80.9699 -67877.8978 -610.5848 0.0000 0.0000 21985.8690 -27335.3708 310.6934 -49321.2398 -27160.8654 309.4857 77.8737 95.7391 311178.5471 8.4395 7.3598 PRESSURE: 46174500 -350.938 -124.796 533.809 -124.796 -150.626 234.481 533.809 234.481 467.325 GPRESSURE: 46174500 -454.203 -271.667 434.572 153.661 9.45117 347.771 650.4 176.892 522.632 PRESSAVG: 46174500 10.8064 -19.9476 0.803556 -19.9476 -25.4426 37.0856 0.803556 37.0856 8.04169 GPRESSAVG: 46174500 7.80076 -21.3253 0.00345268 -21.4405 -24.3838 36.1506 -1.42423 36.8259 9.08784 TIMING: 46174500 CPU: 44330.3, 0.00838219/step Wall: 44330.3, 0.00838219/step, 8.90724 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46174500 1884.8732 10466.6290 6869.4542 79.9185 -67471.8002 -798.5870 0.0000 0.0000 21778.1783 -27191.3342 307.7584 -48969.5124 -27019.1248 309.4581 -11.4125 25.9598 312141.3656 -2.1982 -2.4984 LDB: ============= START OF LOAD BALANCING ============== 44334.2 LDB: ============== END OF LOAD BALANCING =============== 44334.2 LDB: =============== DONE WITH MIGRATION ================ 44334.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44334.6 LDB: Largest compute 130 load 0.041605 is 14.0% of average load 0.297300 LDB: Average compute 0.010193 is 3.4% of average load 0.297300 LDB: TIME 44334.6 LOAD: AVG 0.2973 MAX 0.321892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44334.6 LOAD: AVG 0.2973 MAX 0.321892 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44334.6 LOAD: AVG 0.2973 MAX 0.313504 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44334.6 LDB: =============== DONE WITH MIGRATION ================ 44334.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46175000 WRITING COORDINATES TO RESTART FILE AT STEP 46175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46175000 47.4 -70.8967 -125.993 -70.8967 467.758 121.358 -125.993 121.358 -39.4624 GPRESSURE: 46175000 112.622 -100.602 -126.582 -113.806 359.482 7.82357 -37.292 179.325 39.7162 PRESSAVG: 46175000 -93.277 83.6242 49.5147 83.6242 78.4015 -2.2054 49.5147 -2.2054 -8.76419 GPRESSAVG: 46175000 -94.4224 83.0907 52.6426 82.6253 79.7666 -1.38596 51.9089 -4.0202 -8.80795 TIMING: 46175000 CPU: 44334.5, 0.00841173/step Wall: 44334.5, 0.00841173/step, 8.93746 hours remaining, 3851.804688 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: 46175000 1921.7143 10206.4682 6852.7228 78.5656 -67669.9725 -693.9466 0.0000 0.0000 22136.0331 -27168.4151 312.8155 -49304.4483 -26996.3290 309.7946 158.5651 170.6066 310330.5948 -7.8799 -7.8212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46175000 PRESSURE: 46175500 -666.486 321.51 -287.09 321.51 -409.597 -129.507 -287.09 -129.507 -127.376 GPRESSURE: 46175500 -634.198 482.736 -223.493 133.643 -355.179 -97.8806 -365.657 -126.141 -147.518 PRESSAVG: 46175500 -20.1942 -33.6508 44.4343 -33.6508 59.7538 -20.8985 44.4343 -20.8985 1.72167 GPRESSAVG: 46175500 -19.9276 -32.9705 44.36 -30.2342 58.5353 -20.5507 45.4143 -19.778 1.28932 TIMING: 46175500 CPU: 44338.7, 0.00837306/step Wall: 44338.7, 0.00837306/step, 8.89522 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46175500 1864.8726 10293.8028 6854.1543 84.7231 -67866.3204 -661.0616 0.0000 0.0000 22049.0298 -27380.7994 311.5860 -49429.8292 -27209.3077 308.8968 -401.1530 -378.9648 311857.1329 13.7604 13.2990 PRESSURE: 46176000 -302.525 -283.449 -86.8327 -283.449 53.2581 -3.31548 -86.8327 -3.31548 -68.2638 GPRESSURE: 46176000 -278.302 -150.036 19.8322 -127.842 -64.3235 -50.7458 -241.228 -129.725 10.9106 PRESSAVG: 46176000 -96.6938 53.0424 68.7719 53.0424 72.4965 -17.1565 68.7719 -17.1565 -0.205969 GPRESSAVG: 46176000 -96.4006 51.0378 69.2272 52.6733 69.1566 -15.8127 68.8864 -17.4721 -0.237029 TIMING: 46176000 CPU: 44342.9, 0.00836433/step Wall: 44342.9, 0.00836432/step, 8.88477 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46176000 1909.1983 10505.1299 6906.4463 86.1885 -67846.9488 -687.6130 0.0000 0.0000 22015.4899 -27112.1090 311.1120 -49127.5989 -26942.0858 310.3790 -105.8437 -110.5716 311740.3232 -8.1344 -9.1603 LDB: ============= START OF LOAD BALANCING ============== 44347.6 LDB: ============== END OF LOAD BALANCING =============== 44347.6 LDB: =============== DONE WITH MIGRATION ================ 44347.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44348 LDB: Largest compute 143 load 0.039485 is 13.2% of average load 0.298147 LDB: Average compute 0.010225 is 3.4% of average load 0.298147 LDB: TIME 44348 LOAD: AVG 0.298147 MAX 0.320346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44348 LOAD: AVG 0.298147 MAX 0.320346 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44348 LOAD: AVG 0.298147 MAX 0.314323 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44348 LDB: =============== DONE WITH MIGRATION ================ 44348 Info: useSync: 1 useProxySync: 0 PRESSURE: 46176500 -125.077 -113.144 -34.9711 -113.144 432.913 -32.9364 -34.9711 -32.9364 759.76 GPRESSURE: 46176500 -57.5633 -238.51 20.3334 -147.479 337.476 -135.68 -12.3809 -117.523 855.595 PRESSAVG: 46176500 -112.591 -9.36091 46.4619 -9.36091 84.9521 19.3578 46.4619 19.3578 14.9027 GPRESSAVG: 46176500 -111.835 -10.2549 45.9463 -9.02041 83.8601 18.0829 45.6993 19.3835 17.3951 TIMING: 46176500 CPU: 44347.1, 0.00839998/step Wall: 44347.1, 0.00839998/step, 8.92148 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46176500 1866.6770 10302.0637 6842.4971 81.1111 -67732.2340 -737.9410 0.0000 0.0000 21919.5152 -27458.3110 309.7557 -49377.8262 -27297.9095 310.3399 355.8653 378.5024 309741.2853 -4.2455 -3.5266 PRESSURE: 46177000 -131.837 212.823 75.1556 212.823 272.993 -237.08 75.1556 -237.08 -117.136 GPRESSURE: 46177000 -73.5096 409.831 50.0639 416.77 288.458 -292.555 53.5598 -147.899 -213.026 PRESSAVG: 46177000 -65.9833 13.3954 -35.739 13.3954 27.7928 0.18957 -35.739 0.18957 -14.0661 GPRESSAVG: 46177000 -64.8961 13.0359 -35.2444 12.7848 27.6427 2.20045 -34.3981 -0.307526 -15.8687 TIMING: 46177000 CPU: 44351.3, 0.00841699/step Wall: 44351.3, 0.008417/step, 8.93838 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46177000 1850.3230 10430.0753 6849.2747 80.1012 -68176.5150 -549.5592 0.0000 0.0000 22100.7251 -27415.5750 312.3165 -49516.3000 -27252.5501 309.6807 8.0066 0.6409 309688.6289 -17.4189 -17.7074 PRESSURE: 46177500 106.885 27.4213 -306.474 27.4213 106.787 428.297 -306.474 428.297 -58.704 GPRESSURE: 46177500 65.8441 39.5917 -314.327 -57.208 103.025 574.269 -204.771 208.949 -12.5008 PRESSAVG: 46177500 -32.1162 38.906 69.3932 38.906 17.7727 28.7394 69.3932 28.7394 22.1335 GPRESSAVG: 46177500 -31.9284 39.7776 70.4016 36.6941 18.6742 26.5779 67.8325 30.2818 21.676 TIMING: 46177500 CPU: 44355.6, 0.0084827/step Wall: 44355.6, 0.0084827/step, 9.00698 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46177500 1809.8326 10376.4609 6866.2022 82.0059 -68018.9144 -467.5623 0.0000 0.0000 21927.2652 -27424.7100 309.8653 -49351.9752 -27257.4427 309.8799 51.6561 52.1227 309426.8154 2.5967 2.8073 LDB: ============= START OF LOAD BALANCING ============== 44361.2 LDB: ============== END OF LOAD BALANCING =============== 44361.2 LDB: =============== DONE WITH MIGRATION ================ 44361.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44361.5 LDB: Largest compute 130 load 0.041448 is 13.9% of average load 0.298659 LDB: Average compute 0.010271 is 3.4% of average load 0.298659 LDB: TIME 44361.5 LOAD: AVG 0.298659 MAX 0.329161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44361.5 LOAD: AVG 0.298659 MAX 0.329161 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44361.5 LOAD: AVG 0.298659 MAX 0.314613 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44361.5 LDB: =============== DONE WITH MIGRATION ================ 44361.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46178000 231.091 187.442 39.7912 187.442 368.651 -109.896 39.7912 -109.896 -287.239 GPRESSURE: 46178000 377.621 189.859 121.001 162.289 186.38 -103.95 111.842 -187.748 -249.942 PRESSAVG: 46178000 -21.6302 30.4479 20.7515 30.4479 55.6807 -15.3916 20.7515 -15.3916 24.6207 GPRESSAVG: 46178000 -22.4188 31.2564 18.6476 28.7921 56.7057 -15.9252 19.5621 -15.2625 24.9731 TIMING: 46178000 CPU: 44359.8, 0.00851876/step Wall: 44359.8, 0.00851876/step, 9.04409 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46178000 1837.1160 10392.7581 6898.8896 79.7604 -67659.5702 -666.3780 0.0000 0.0000 22017.9662 -27099.4580 311.1470 -49117.4242 -26925.0086 310.0154 104.1676 104.6863 309370.4158 19.5571 19.7533 PRESSURE: 46178500 -377.278 432.033 125.687 432.033 -668.122 251.337 125.687 251.337 -240.223 GPRESSURE: 46178500 -487.849 479.696 199.877 293.048 -508.263 78.8787 89.2978 383.742 -184.521 PRESSAVG: 46178500 -18.7604 -29.5752 37.6837 -29.5752 -15.0734 -22.2708 37.6837 -22.2708 -2.68642 GPRESSAVG: 46178500 -18.6587 -29.4655 36.5968 -28.0537 -12.4577 -23.9391 37.4777 -22.4478 -1.68022 TIMING: 46178500 CPU: 44364, 0.00839261/step Wall: 44364, 0.00839261/step, 8.90899 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46178500 1886.6528 10239.7818 6872.3820 83.6052 -67714.3187 -725.7589 0.0000 0.0000 21856.9562 -27500.6996 308.8717 -49357.6557 -27324.4211 309.4366 -428.5408 -393.5443 309865.2440 -12.1734 -10.9322 PRESSURE: 46179000 -62.1699 -186.831 306.978 -186.831 -86.0189 299.766 306.978 299.766 73.9928 GPRESSURE: 46179000 132.126 -203.806 131.742 -37.9464 -72.9123 249.862 246.742 182.066 -23.225 PRESSAVG: 46179000 44.3738 0.627175 5.63518 0.627175 -49.3176 18.7484 5.63518 18.7484 4.11713 GPRESSAVG: 46179000 43.9463 -0.853274 7.04033 -0.65468 -49.6177 18.4777 5.10791 18.8031 4.44327 TIMING: 46179000 CPU: 44368.3, 0.0084817/step Wall: 44368.3, 0.0084817/step, 9.00238 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46179000 1872.5682 10347.9043 6911.1036 101.2700 -67635.8129 -748.8216 0.0000 0.0000 21791.3395 -27360.4489 307.9444 -49151.7884 -27183.2499 310.1432 -24.7320 11.9962 310150.2428 -0.2756 -0.4094 PRESSURE: 46179500 313.581 21.3036 81.5482 21.3036 293.321 111.884 81.5482 111.884 445.551 GPRESSURE: 46179500 473.005 -62.6231 36.5524 80.9732 191.063 153.396 177.76 119.007 467.313 PRESSAVG: 46179500 20.0653 -42.1795 61.2577 -42.1795 -2.54711 -23.5049 61.2577 -23.5049 25.432 GPRESSAVG: 46179500 20.5155 -43.2705 61.8792 -41.9945 -3.80816 -22.2644 59.5588 -24.0384 25.4203 TIMING: 46179500 CPU: 44372.5, 0.00842924/step Wall: 44372.5, 0.00842924/step, 8.94554 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46179500 1853.1644 10310.1241 6794.8733 81.7400 -67870.3413 -546.7660 0.0000 0.0000 22074.3440 -27302.8617 311.9437 -49377.2057 -27128.2412 310.3831 350.8177 377.1272 309676.2330 14.3167 14.0425 LDB: ============= START OF LOAD BALANCING ============== 44374.7 LDB: ============== END OF LOAD BALANCING =============== 44374.7 LDB: =============== DONE WITH MIGRATION ================ 44374.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44375 LDB: Largest compute 138 load 0.040873 is 13.7% of average load 0.297758 LDB: Average compute 0.010253 is 3.4% of average load 0.297758 LDB: TIME 44375 LOAD: AVG 0.297758 MAX 0.322872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44375 LOAD: AVG 0.297758 MAX 0.322872 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44375 LOAD: AVG 0.297758 MAX 0.313694 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44375.1 LDB: =============== DONE WITH MIGRATION ================ 44375.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46180000 WRITING COORDINATES TO RESTART FILE AT STEP 46180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46180000 -594.405 275.285 -210.842 275.285 -593.171 -329.277 -210.842 -329.277 -1010.28 GPRESSURE: 46180000 -616.502 322.711 -157.481 255.616 -496.107 -382.074 -312.964 -358.516 -1042.03 PRESSAVG: 46180000 -19.7306 38.6368 10.1227 38.6368 -2.10266 -11.5305 10.1227 -11.5305 -32.2199 GPRESSAVG: 46180000 -21.0108 39.6143 10.0486 38.5308 1.26707 -12.8672 11.6916 -11.817 -32.062 TIMING: 46180000 CPU: 44376.7, 0.00845595/step Wall: 44376.7, 0.00845595/step, 8.9727 hours remaining, 3851.804688 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: 46180000 1849.5978 10324.8272 6825.7126 80.4824 -67682.5788 -1046.2032 0.0000 0.0000 21842.9404 -27805.2215 308.6736 -49648.1620 -27636.9643 309.4437 -732.6180 -718.2142 309223.0961 -18.0177 -17.2686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46180000 PRESSURE: 46180500 402.365 104.884 -41.5338 104.884 50.8149 -106.023 -41.5338 -106.023 82.668 GPRESSURE: 46180500 479.16 242.518 42.5047 115.073 185.154 -172.232 -2.69098 84.0348 -3.96162 PRESSAVG: 46180500 -60.0059 16.2401 -8.88636 16.2401 83.7463 4.00453 -8.88636 4.00453 15.4785 GPRESSAVG: 46180500 -59.9052 15.5996 -8.19169 16.7819 82.8821 5.73375 -10.1729 6.28814 18.6478 TIMING: 46180500 CPU: 44380.9, 0.00842906/step Wall: 44380.9, 0.00842906/step, 8.94299 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46180500 1858.9813 10350.6294 6851.0007 91.0731 -67808.9931 -694.0402 0.0000 0.0000 21760.7292 -27590.6196 307.5119 -49351.3489 -27423.9836 308.1633 178.6159 220.1174 310841.0275 13.0730 13.8749 PRESSURE: 46181000 -246.513 177.973 -125.513 177.973 -436.439 354.923 -125.513 354.923 -90.9414 GPRESSURE: 46181000 -155.44 143.192 -188.904 8.05782 -477.103 341.687 165.118 195.83 -34.1493 PRESSAVG: 46181000 -32.1502 -17.3962 40.7754 -17.3962 42.7303 -14.4339 40.7754 -14.4339 -0.362919 GPRESSAVG: 46181000 -33.1541 -16.0183 41.4202 -17.4253 42.8327 -14.8427 39.9721 -15.7072 -0.767042 TIMING: 46181000 CPU: 44385.1, 0.00839176/step Wall: 44385.1, 0.00839176/step, 8.90226 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46181000 1904.5689 10370.0285 6845.0450 82.7802 -67845.2395 -693.3803 0.0000 0.0000 22068.7331 -27267.4641 311.8644 -49336.1972 -27101.6597 309.4872 -257.9642 -222.2309 310610.2470 3.4057 2.9705 LDB: ============= START OF LOAD BALANCING ============== 44388.2 LDB: ============== END OF LOAD BALANCING =============== 44388.2 LDB: =============== DONE WITH MIGRATION ================ 44388.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44388.5 LDB: Largest compute 130 load 0.038591 is 13.0% of average load 0.297537 LDB: Average compute 0.010208 is 3.4% of average load 0.297537 LDB: TIME 44388.5 LOAD: AVG 0.297537 MAX 0.322962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44388.5 LOAD: AVG 0.297537 MAX 0.322962 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44388.5 LOAD: AVG 0.297537 MAX 0.313687 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44388.5 LDB: =============== DONE WITH MIGRATION ================ 44388.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46181500 153.358 -394.195 -217.197 -394.195 -494.908 -471.342 -217.197 -471.342 222.779 GPRESSURE: 46181500 63.6777 -204.299 -184.477 -255.744 -280.848 -349.348 -311.266 -398.388 130.844 PRESSAVG: 46181500 -40.1877 -6.05854 41.6324 -6.05854 33.6714 -29.9674 41.6324 -29.9674 23.1378 GPRESSAVG: 46181500 -40.6881 -3.38016 40.1679 -7.67384 35.1056 -29.7124 41.3951 -30.7805 21.5135 TIMING: 46181500 CPU: 44389.3, 0.00844551/step Wall: 44389.3, 0.00844551/step, 8.95811 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46181500 1877.3646 10545.7023 6823.5897 76.0412 -67439.2247 -951.7864 0.0000 0.0000 21972.7723 -27095.5411 310.5083 -49068.3134 -26921.1325 311.1283 -39.5906 -28.7754 311204.6041 5.5405 5.3103 PRESSURE: 46182000 50.7778 -162.193 -4.95816 -162.193 545.738 -103.579 -4.95816 -103.579 -80.7385 GPRESSURE: 46182000 132.622 12.7448 -56.2421 -60.2796 456.82 18.3767 203.238 -86.895 -86.969 PRESSAVG: 46182000 36.0625 30.5284 -14.9866 30.5284 -55.9239 21.204 -14.9866 21.204 -48.8437 GPRESSAVG: 46182000 35.6039 29.8551 -14.1458 31.3953 -54.5199 21.4705 -17.1071 21.1499 -49.0676 TIMING: 46182000 CPU: 44393.5, 0.00839792/step Wall: 44393.5, 0.00839792/step, 8.90646 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46182000 1850.9780 10446.6222 6890.9672 84.1659 -67310.6035 -972.2918 0.0000 0.0000 21763.0783 -27247.0838 307.5450 -49010.1621 -27079.0921 311.2545 171.9258 167.4910 311445.3899 -22.9017 -22.6612 PRESSURE: 46182500 -242.282 20.1297 -139.653 20.1297 -215.413 -4.08818 -139.653 -4.08818 418.251 GPRESSURE: 46182500 -176.408 -5.34339 -154.767 -120.874 -108.406 -123.044 59.2403 -133.082 270.344 PRESSAVG: 46182500 8.81369 81.5944 11.5226 81.5944 -21.1016 44.8126 11.5226 44.8126 16.4109 GPRESSAVG: 46182500 9.90566 80.0457 10.3847 79.7901 -23.4248 45.8588 10.6788 42.3973 14.0784 TIMING: 46182500 CPU: 44397.7, 0.0084326/step Wall: 44397.7, 0.0084326/step, 8.94207 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46182500 1853.1769 10375.1681 6840.4106 92.2222 -67859.0328 -698.1266 0.0000 0.0000 22054.1371 -27342.0445 311.6581 -49396.1816 -27160.8920 309.9046 -13.1479 -4.8231 310105.4746 1.3743 0.1864 LDB: ============= START OF LOAD BALANCING ============== 44401.7 LDB: ============== END OF LOAD BALANCING =============== 44401.7 LDB: =============== DONE WITH MIGRATION ================ 44401.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44402 LDB: Largest compute 952 load 0.039359 is 13.2% of average load 0.297503 LDB: Average compute 0.010230 is 3.4% of average load 0.297503 LDB: TIME 44402 LOAD: AVG 0.297503 MAX 0.322086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44402 LOAD: AVG 0.297503 MAX 0.322086 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44402 LOAD: AVG 0.297503 MAX 0.313557 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44402 LDB: =============== DONE WITH MIGRATION ================ 44402 Info: useSync: 1 useProxySync: 0 PRESSURE: 46183000 358.6 9.40639 390.529 9.40639 -186.407 570.059 390.529 570.059 178.627 GPRESSURE: 46183000 396.261 164.546 244.781 42.8627 -157.521 328.876 360.541 343.24 102.837 PRESSAVG: 46183000 -14.3861 40.6495 48.7671 40.6495 4.34739 72.8671 48.7671 72.8671 -8.38083 GPRESSAVG: 46183000 -12.2915 40.1687 48.5375 40.5834 4.08093 72.4162 49.3057 74.2659 -8.24614 TIMING: 46183000 CPU: 44402, 0.0084758/step Wall: 44402, 0.0084758/step, 8.9867 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46183000 1866.8255 10389.7057 6849.4785 80.0639 -67941.4561 -574.9844 0.0000 0.0000 22018.8385 -27311.5283 311.1593 -49330.3668 -27132.7717 311.3279 116.9400 113.8589 310183.5276 -6.1398 -5.4856 PRESSURE: 46183500 -61.5674 281.175 207.094 281.175 -147.897 -120.568 207.094 -120.568 233.484 GPRESSURE: 46183500 -59.3564 110.835 67.2061 562.752 -166.745 37.5124 294.018 -28.1127 319.251 PRESSAVG: 46183500 28.1962 9.97638 59.5883 9.97638 -16.3367 53.4454 59.5883 53.4454 22.2753 GPRESSAVG: 46183500 28.6869 11.0567 58.8356 8.68429 -17.3766 55.7254 58.504 54.7346 20.9465 TIMING: 46183500 CPU: 44406.2, 0.00843179/step Wall: 44406.2, 0.00843179/step, 8.93887 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46183500 1868.9174 10289.1411 6826.4303 95.2163 -67604.9611 -863.5575 0.0000 0.0000 21989.4513 -27399.3621 310.7440 -49388.8134 -27225.3008 310.5182 8.0067 31.0498 309913.7044 11.3783 10.7523 PRESSURE: 46184000 -261.154 -169.513 70.9774 -169.513 -5.60839 174.055 70.9774 174.055 80.2158 GPRESSURE: 46184000 -91.8014 -280.409 87.3461 -11.3508 10.2044 228.33 133.493 212.502 7.47796 PRESSAVG: 46184000 74.4037 -26.216 29.1015 -26.216 -83.5699 38.9608 29.1015 38.9608 -8.2987 GPRESSAVG: 46184000 72.8109 -27.978 30.1051 -24.6298 -83.2923 38.3775 27.2087 40.3938 -5.84731 TIMING: 46184000 CPU: 44410.4, 0.00845165/step Wall: 44410.4, 0.00845165/step, 8.95875 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46184000 1909.4662 10286.2293 6855.8961 76.9173 -67652.8499 -638.8272 0.0000 0.0000 21918.6533 -27244.5150 309.7436 -49163.1682 -27072.8157 310.3472 -62.1821 -24.7064 310129.5036 -5.8217 -5.4429 LDB: ============= START OF LOAD BALANCING ============== 44415.2 LDB: ============== END OF LOAD BALANCING =============== 44415.2 LDB: =============== DONE WITH MIGRATION ================ 44415.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44415.5 LDB: Largest compute 130 load 0.038974 is 13.2% of average load 0.296280 LDB: Average compute 0.010209 is 3.4% of average load 0.296280 LDB: TIME 44415.5 LOAD: AVG 0.29628 MAX 0.32103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44415.5 LOAD: AVG 0.29628 MAX 0.32103 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44415.5 LOAD: AVG 0.29628 MAX 0.312256 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44415.5 LDB: =============== DONE WITH MIGRATION ================ 44415.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46184500 -15.1086 133.04 72.0123 133.04 -307.644 -357.182 72.0123 -357.182 20.5079 GPRESSURE: 46184500 -62.0397 54.6095 65.2196 116.608 -152.912 -249.449 155.793 -230.917 -34.1308 PRESSAVG: 46184500 84.8224 44.2168 -17.4067 44.2168 -34.1716 -46.0786 -17.4067 -46.0786 -22.4159 GPRESSAVG: 46184500 86.7182 44.9658 -17.2769 41.7047 -34.2461 -48.6074 -15.9355 -44.7499 -24.598 TIMING: 46184500 CPU: 44414.6, 0.00837335/step Wall: 44414.6, 0.00837335/step, 8.87459 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46184500 1907.1748 10263.3535 6878.0342 82.5843 -68088.4992 -282.4012 0.0000 0.0000 21831.7898 -27407.9638 308.5160 -49239.7536 -27239.6511 310.4115 -100.7484 -83.0275 311375.6080 9.4116 9.2913 WRITING COORDINATES TO DCD FILE AT STEP 46185000 WRITING COORDINATES TO RESTART FILE AT STEP 46185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46185000 142.502 315.932 417.688 315.932 112.05 -20.6679 417.688 -20.6679 494.316 GPRESSURE: 46185000 143.444 278.457 377.21 67.9984 272.721 131.001 138.927 -83.8938 392.488 PRESSAVG: 46185000 33.4376 -21.7596 49.3026 -21.7596 14.4221 -6.50102 49.3026 -6.50102 -3.31477 GPRESSAVG: 46185000 35.4599 -22.0477 49.7011 -20.3616 15.1933 -5.65908 48.2471 -5.83201 -3.79162 TIMING: 46185000 CPU: 44418.8, 0.00839841/step Wall: 44418.8, 0.00839841/step, 8.89998 hours remaining, 3851.804688 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: 46185000 1873.0272 10246.1431 6791.4396 81.6264 -67532.3954 -821.3004 0.0000 0.0000 21968.6244 -27392.8350 310.4497 -49361.4595 -27228.0040 309.8361 249.6227 269.5510 310210.0153 14.8483 15.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46185000 PRESSURE: 46185500 -123.255 -180.61 34.9228 -180.61 -521.805 -279.782 34.9228 -279.782 252.008 GPRESSURE: 46185500 -17.7141 -236.093 -212.802 -180.772 -529.312 -287.466 -157.704 -430.546 201.185 PRESSAVG: 46185500 2.18369 43.6917 53.6191 43.6917 -43.8313 -33.0707 53.6191 -33.0707 -3.72931 GPRESSAVG: 46185500 2.24937 43.1803 52.1545 44.0362 -45.4921 -34.9975 53.7038 -32.3019 -3.37758 TIMING: 46185500 CPU: 44423, 0.00836956/step Wall: 44423, 0.00836956/step, 8.86825 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46185500 1916.4112 10249.4725 6874.7262 80.9569 -67553.8633 -682.3705 0.0000 0.0000 22061.6439 -27053.0231 311.7642 -49114.6670 -26884.0478 311.2047 -131.0174 -115.2804 311784.5189 -15.1256 -15.5401 LDB: ============= START OF LOAD BALANCING ============== 44428.6 LDB: ============== END OF LOAD BALANCING =============== 44428.6 LDB: =============== DONE WITH MIGRATION ================ 44428.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44428.9 LDB: Largest compute 1180 load 0.037814 is 12.7% of average load 0.297055 LDB: Average compute 0.010212 is 3.4% of average load 0.297055 LDB: TIME 44428.9 LOAD: AVG 0.297055 MAX 0.321909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44428.9 LOAD: AVG 0.297055 MAX 0.321909 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44428.9 LOAD: AVG 0.297055 MAX 0.313056 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44428.9 LDB: =============== DONE WITH MIGRATION ================ 44428.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46186000 -154.497 217.685 257.044 217.685 -307.131 143.28 257.044 143.28 -440.774 GPRESSURE: 46186000 -60.0901 57.1953 272.371 95.2732 -273.313 173.011 175.849 -92.6283 -526.367 PRESSAVG: 46186000 -45.0871 -9.72545 -2.45776 -9.72545 18.4358 -42.3978 -2.45776 -42.3978 -43.2074 GPRESSAVG: 46186000 -44.0289 -9.93194 -1.00041 -7.97429 19.037 -42.7205 -0.419796 -42.116 -43.496 TIMING: 46186000 CPU: 44427.2, 0.00838792/step Wall: 44427.2, 0.00838792/step, 8.88654 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46186000 1900.7186 10360.7435 6880.4982 87.8207 -67701.5273 -607.0359 0.0000 0.0000 22138.5525 -26940.2297 312.8511 -49078.7822 -26774.0421 312.3098 -300.8007 -286.5900 312802.1481 -23.2862 -22.8293 PRESSURE: 46186500 -384.368 -339.768 -41.0871 -339.768 439.577 -129.296 -41.0871 -129.296 -103.629 GPRESSURE: 46186500 -260.065 -34.0032 -193.29 -206.364 436.106 -28.4825 -302.426 -64.9084 -169.39 PRESSAVG: 46186500 3.00222 76.8709 48.0303 76.8709 -4.26962 6.29675 48.0303 6.29675 -24.4449 GPRESSAVG: 46186500 1.94712 76.3006 46.4295 77.4601 -5.04146 7.05687 47.2154 7.74919 -22.7438 TIMING: 46186500 CPU: 44431.4, 0.00837791/step Wall: 44431.4, 0.00837791/step, 8.87477 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46186500 1919.2796 10287.5724 6868.8161 78.1449 -67732.6008 -654.2941 0.0000 0.0000 21904.3558 -27328.7260 309.5415 -49233.0818 -27153.2297 311.5413 -16.1398 2.2173 311298.4256 -8.5708 -8.6127 PRESSURE: 46187000 506.946 384.069 2.67921 384.069 141.675 -189.426 2.67921 -189.426 -4.65577 GPRESSURE: 46187000 495.191 227.096 -206.905 25.3595 238.77 22.4586 -124.341 -101.07 19.6028 PRESSAVG: 46187000 10.8798 39.2315 45.62 39.2315 16.0853 48.9971 45.62 48.9971 -10.5542 GPRESSAVG: 46187000 12.9611 41.126 46.6604 37.9952 17.3596 48.5205 45.6973 50.3518 -13.599 TIMING: 46187000 CPU: 44435.6, 0.0083946/step Wall: 44435.6, 0.00839461/step, 8.89129 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46187000 1856.6917 10310.1860 6800.2743 79.8651 -67891.5183 -513.8553 0.0000 0.0000 21979.9651 -27378.3915 310.6100 -49358.3566 -27212.6525 309.4628 214.6550 251.1877 310914.1745 5.4703 5.5739 PRESSURE: 46187500 -324.677 163.006 -290.624 163.006 -293.101 168.166 -290.624 168.166 -295.503 GPRESSURE: 46187500 -368.527 -78.4406 -212.077 121.998 -264.938 392.817 -453.361 295.682 -174.305 PRESSAVG: 46187500 -0.33906 52.394 -49.4066 52.394 27.3212 60.2384 -49.4066 60.2384 -18.7418 GPRESSAVG: 46187500 -1.83645 51.5353 -49.028 51.6888 25.108 59.3484 -48.3784 60.8779 -17.2996 TIMING: 46187500 CPU: 44439.8, 0.00838061/step Wall: 44439.8, 0.00838061/step, 8.8753 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46187500 1943.3130 10339.0688 6806.7296 85.8775 -67945.9917 -577.1062 0.0000 0.0000 22025.8362 -27322.2729 311.2582 -49348.1091 -27149.7912 309.7967 -304.4269 -269.2569 310989.8327 2.7468 1.9906 LDB: ============= START OF LOAD BALANCING ============== 44442 LDB: ============== END OF LOAD BALANCING =============== 44442 LDB: =============== DONE WITH MIGRATION ================ 44442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44442.3 LDB: Largest compute 3201 load 0.037723 is 12.7% of average load 0.296947 LDB: Average compute 0.010191 is 3.4% of average load 0.296947 LDB: TIME 44442.3 LOAD: AVG 0.296947 MAX 0.322244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44442.3 LOAD: AVG 0.296947 MAX 0.322244 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44442.3 LOAD: AVG 0.296947 MAX 0.31263 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44442.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44442.3 PRESSURE: 46188000 232.844 622.824 160.771 622.824 384.174 214.609 160.771 214.609 -468.042 GPRESSURE: 46188000 150.988 495.081 83.3418 464.879 298.152 307.416 79.978 185.359 -226.079 PRESSAVG: 46188000 25.7918 14.5087 -42.626 14.5087 -10.0528 -27.1371 -42.626 -27.1371 -18.9241 GPRESSAVG: 46188000 24.1437 14.7355 -42.4658 14.6537 -9.20327 -27.3168 -43.3821 -26.7531 -18.2911 TIMING: 46188000 CPU: 44444, 0.00839757/step Wall: 44444, 0.00839757/step, 8.8921 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46188000 1851.0299 10291.3421 6864.5351 89.5140 -67595.3155 -655.0480 0.0000 0.0000 21946.4842 -27207.4581 310.1369 -49153.9424 -27031.3839 310.3764 49.6589 74.3536 310588.9382 -1.0617 -1.1169 PRESSURE: 46188500 -72.9412 11.8821 114.049 11.8821 -506.373 220.912 114.049 220.912 544.937 GPRESSURE: 46188500 -91.3927 -5.99831 88.4671 296.264 -413.849 315.799 -5.52045 -0.223892 596.993 PRESSAVG: 46188500 40.3294 -1.42537 -26.328 -1.42537 -25.9408 -22.7694 -26.328 -22.7694 22.5781 GPRESSAVG: 46188500 39.6594 -1.77854 -25.9003 -3.58259 -26.0843 -21.6605 -24.9366 -22.2573 23.0841 TIMING: 46188500 CPU: 44448.2, 0.00840727/step Wall: 44448.2, 0.00840727/step, 8.9012 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46188500 1841.7974 10359.5574 6867.4625 90.1688 -67746.7464 -658.5394 0.0000 0.0000 21900.7988 -27345.5009 309.4912 -49246.2997 -27182.2475 310.0453 -11.4589 30.5836 310827.8612 12.3222 12.2197 PRESSURE: 46189000 75.3372 417.214 -25.2366 417.214 477.678 -83.2045 -25.2366 -83.2045 -134.93 GPRESSURE: 46189000 386.419 312.661 -44.7057 298.398 183.134 69.5868 -210.977 -112.449 -89.0841 PRESSAVG: 46189000 -11.312 14.1051 2.56698 14.1051 -3.42767 -44.0091 2.56698 -44.0091 18.7565 GPRESSAVG: 46189000 -10.4838 15.2652 3.72743 16.9219 -5.36653 -44.6632 5.07628 -46.0827 18.7958 TIMING: 46189000 CPU: 44452.4, 0.00843327/step Wall: 44452.4, 0.00843327/step, 8.92755 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46189000 1882.4578 10399.7064 6934.9667 87.5965 -67690.3311 -703.5634 0.0000 0.0000 21966.1771 -27122.9901 310.4151 -49089.1672 -26959.7499 311.6402 139.3619 160.1562 310676.4139 1.3390 0.9818 LDB: ============= START OF LOAD BALANCING ============== 44455.5 LDB: ============== END OF LOAD BALANCING =============== 44455.5 LDB: =============== DONE WITH MIGRATION ================ 44455.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44455.8 LDB: Largest compute 1910 load 0.040361 is 13.6% of average load 0.297172 LDB: Average compute 0.010229 is 3.4% of average load 0.297172 LDB: TIME 44455.8 LOAD: AVG 0.297172 MAX 0.321048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44455.8 LOAD: AVG 0.297172 MAX 0.321048 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44455.8 LOAD: AVG 0.297172 MAX 0.312739 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44455.8 LDB: =============== DONE WITH MIGRATION ================ 44455.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46189500 -797.249 -154.087 87.712 -154.087 -227.845 -48.8567 87.712 -48.8567 -229.971 GPRESSURE: 46189500 -601.928 -104.812 3.01237 -214.794 -336.953 16.6215 -25.4412 20.5972 -280.607 PRESSAVG: 46189500 -27.3719 18.4832 -14.8919 18.4832 9.92147 -28.7684 -14.8919 -28.7684 9.499 GPRESSAVG: 46189500 -28.5353 19.4035 -14.5436 19.378 9.99907 -27.8787 -17.2012 -28.3526 9.90622 TIMING: 46189500 CPU: 44456.6, 0.00841374/step Wall: 44456.6, 0.00841374/step, 8.90571 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46189500 1905.1644 10482.2374 6876.4951 85.8236 -67564.5859 -746.9747 0.0000 0.0000 21775.3749 -27186.4651 307.7188 -48961.8400 -27022.6921 311.2147 -418.3548 -406.4960 311676.6570 -2.6505 -2.8767 WRITING COORDINATES TO DCD FILE AT STEP 46190000 WRITING COORDINATES TO RESTART FILE AT STEP 46190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46190000 704.858 -123.849 -270.601 -123.849 141.872 -454.291 -270.601 -454.291 34.8494 GPRESSURE: 46190000 666.409 -118.649 -321.023 -98.3253 312.232 -372.636 0.0629267 -391.423 -7.12244 PRESSAVG: 46190000 -57.621 42.1583 53.7715 42.1583 69.977 4.76981 53.7715 4.76981 26.549 GPRESSAVG: 46190000 -57.8173 44.731 54.4973 42.6301 70.7105 4.71443 51.7311 5.79802 27.3587 TIMING: 46190000 CPU: 44460.8, 0.00838339/step Wall: 44460.8, 0.00838339/step, 8.87242 hours remaining, 3851.804688 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: 46190000 1889.0450 10357.3831 6854.3780 77.5287 -68047.7267 -521.3309 0.0000 0.0000 22170.1836 -27220.5391 313.2981 -49390.7227 -27046.2913 310.4855 293.8597 323.8394 309598.6381 12.9683 13.4173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46190000 PRESSURE: 46190500 -458.425 78.7881 241.261 78.7881 312.484 -1.47548 241.261 -1.47548 15.2417 GPRESSURE: 46190500 -233.107 -60.7438 318.701 26.9129 198.487 -54.728 156.469 -20.1546 -53.7272 PRESSAVG: 46190500 -9.97159 10.9155 -38.6747 10.9155 58.7693 -25.5856 -38.6747 -25.5856 19.3591 GPRESSAVG: 46190500 -10.0621 11.9141 -35.573 8.70828 58.2707 -24.3366 -39.0614 -26.9423 19.6798 TIMING: 46190500 CPU: 44465, 0.00845216/step Wall: 44465, 0.00845216/step, 8.94402 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46190500 1885.9958 10364.2019 6857.6023 90.8090 -67714.0860 -602.1934 0.0000 0.0000 22024.5615 -27093.1087 311.2402 -49117.6703 -26922.0620 310.7785 -43.5663 -29.4488 311146.6032 22.7189 22.6295 LDB: ============= START OF LOAD BALANCING ============== 44468.9 LDB: ============== END OF LOAD BALANCING =============== 44468.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44468.9 LDB: ============= START OF LOAD BALANCING ============== 44469.3 LDB: Largest compute 127 load 0.037508 is 12.6% of average load 0.297447 LDB: Average compute 0.010221 is 3.4% of average load 0.297447 LDB: TIME 44469.3 LOAD: AVG 0.297447 MAX 0.323338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44469.3 LOAD: AVG 0.297447 MAX 0.323338 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44469.3 LOAD: AVG 0.297447 MAX 0.313539 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44469.3 LDB: =============== DONE WITH MIGRATION ================ 44469.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46191000 -151.253 97.7346 488.433 97.7346 -226.889 235.006 488.433 235.006 -400.741 GPRESSURE: 46191000 -19.2134 108.358 426.485 197.509 -326.186 402.841 367.214 -34.6165 -396.617 PRESSAVG: 46191000 -14.8831 28.225 -0.699519 28.225 -41.0714 -15.2404 -0.699519 -15.2404 36.7811 GPRESSAVG: 46191000 -15.5576 30.0406 -2.30167 27.6135 -40.8053 -15.591 -1.98879 -15.5656 36.2209 TIMING: 46191000 CPU: 44469.2, 0.00845421/step Wall: 44469.2, 0.00845421/step, 8.94502 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46191000 1926.0010 10306.9816 6842.8651 85.5047 -67410.4646 -862.9223 0.0000 0.0000 22092.7817 -27019.2528 312.2043 -49112.0345 -26843.3118 311.2078 -259.6274 -247.3389 311744.1711 -6.3911 -6.7140 PRESSURE: 46191500 85.4692 14.6295 -296.183 14.6295 99.8761 431.756 -296.183 431.756 -532.533 GPRESSURE: 46191500 28.3531 -19.2635 -218.56 83.3512 51.3734 546.497 -315.06 486.708 -336.039 PRESSAVG: 46191500 50.2273 -12.6671 16.7056 -12.6671 -59.9165 72.3104 16.7056 72.3104 5.23803 GPRESSAVG: 46191500 50.1105 -10.5728 16.5861 -11.4078 -57.8634 71.3504 17.4778 73.6589 3.97856 TIMING: 46191500 CPU: 44473.4, 0.00839497/step Wall: 44473.4, 0.00839497/step, 8.88118 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46191500 1858.5785 10475.5242 6872.2389 78.7073 -67832.5406 -505.5570 0.0000 0.0000 21855.5817 -27197.4671 308.8523 -49053.0488 -27020.5864 311.6629 -115.7291 -85.4373 311666.0893 -1.4837 -1.2581 PRESSURE: 46192000 -137.463 295.085 -545.845 295.085 353.717 -252.5 -545.845 -252.5 -53.8821 GPRESSURE: 46192000 -69.52 200.084 -581.458 173.294 284.733 -326.595 -583.639 -68.5247 -13.1188 PRESSAVG: 46192000 -22.7957 21.8415 33.1976 21.8415 -23.0284 -11.788 33.1976 -11.788 11.2146 GPRESSAVG: 46192000 -21.867 22.1385 33.7065 22.369 -23.9911 -12.2721 34.3633 -12.3508 10.5883 TIMING: 46192000 CPU: 44477.6, 0.00839/step Wall: 44477.6, 0.00839/step, 8.87475 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46192000 1877.9352 10255.8996 6932.3568 82.5475 -67542.9827 -735.0819 0.0000 0.0000 22052.2121 -27077.1133 311.6309 -49129.3254 -26892.0539 310.0979 54.1240 67.3648 310459.3506 -11.5365 -11.7566 LDB: ============= START OF LOAD BALANCING ============== 44482.4 LDB: ============== END OF LOAD BALANCING =============== 44482.4 LDB: =============== DONE WITH MIGRATION ================ 44482.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44482.7 LDB: Largest compute 1910 load 0.039469 is 13.3% of average load 0.297830 LDB: Average compute 0.010244 is 3.4% of average load 0.297830 LDB: TIME 44482.7 LOAD: AVG 0.29783 MAX 0.323713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44482.7 LOAD: AVG 0.29783 MAX 0.323713 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44482.8 LOAD: AVG 0.29783 MAX 0.313658 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44482.8 LDB: =============== DONE WITH MIGRATION ================ 44482.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46192500 -598.847 -143.216 -369.746 -143.216 -667.394 -120.631 -369.746 -120.631 -1044.64 GPRESSURE: 46192500 -529.942 -142.87 -331.944 50.922 -655.258 -279.503 -324.006 -239.087 -1047.3 PRESSAVG: 46192500 -3.19768 69.4932 37.8714 69.4932 -7.04228 14.64 37.8714 14.64 -21.4811 GPRESSAVG: 46192500 -2.45602 68.0507 36.7541 68.8279 -5.73182 14.5611 38.7276 13.7847 -21.1136 TIMING: 46192500 CPU: 44481.9, 0.00846736/step Wall: 44481.9, 0.00846736/step, 8.95541 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46192500 1835.0614 10471.9526 6868.2682 78.7183 -67287.5798 -989.6852 0.0000 0.0000 21894.6956 -27128.5689 309.4050 -49023.2644 -26960.4955 310.7299 -770.2933 -744.1677 311315.3298 -10.5737 -9.7671 PRESSURE: 46193000 -18.4016 964.351 51.7985 964.351 192.379 -427.788 51.7985 -427.788 -653.833 GPRESSURE: 46193000 -158.084 761.812 -93.9254 784.299 262.287 -250.598 89.0404 -451.062 -552.889 PRESSAVG: 46193000 -91.5122 -21.1476 -27.2607 -21.1476 -5.73435 -14.2563 -27.2607 -14.2563 -32.1636 GPRESSAVG: 46193000 -91.4959 -21.1753 -26.4957 -22.2352 -5.59257 -12.9054 -26.9568 -13.2282 -32.9057 TIMING: 46193000 CPU: 44486, 0.00834843/step Wall: 44486, 0.00834843/step, 8.82846 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46193000 1883.6550 10283.9351 6869.3565 81.0704 -67544.0386 -762.7040 0.0000 0.0000 21867.9265 -27320.7992 309.0267 -49188.7256 -27139.8475 310.5767 -159.9521 -149.5618 311292.0631 -43.1367 -43.3314 PRESSURE: 46193500 -188.833 -279.516 -215.31 -279.516 -86.905 -152.632 -215.31 -152.632 -655.12 GPRESSURE: 46193500 -184.301 -70.3183 -264.787 -272.393 -63.1382 -203.405 -315.514 -225.191 -602.844 PRESSAVG: 46193500 -57.4116 -11.8656 71.7553 -11.8656 58.6759 -5.6481 71.7553 -5.6481 -9.77481 GPRESSAVG: 46193500 -57.6329 -10.8122 71.3112 -10.0667 58.6835 -7.96315 71.1084 -4.83556 -10.0237 TIMING: 46193500 CPU: 44490.2, 0.00840447/step Wall: 44490.2, 0.00840448/step, 8.88657 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46193500 1986.1203 10294.8789 6823.5024 89.3365 -67945.2343 -629.4459 0.0000 0.0000 21779.5264 -27601.3156 307.7775 -49380.8420 -27444.6853 309.2697 -310.2860 -283.4278 309894.2643 -2.8368 -2.9910 LDB: ============= START OF LOAD BALANCING ============== 44495.8 LDB: ============== END OF LOAD BALANCING =============== 44495.8 LDB: =============== DONE WITH MIGRATION ================ 44495.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44496.2 LDB: Largest compute 130 load 0.039828 is 13.4% of average load 0.297897 LDB: Average compute 0.010224 is 3.4% of average load 0.297897 LDB: TIME 44496.2 LOAD: AVG 0.297897 MAX 0.32355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44496.2 LOAD: AVG 0.297897 MAX 0.32355 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44496.2 LOAD: AVG 0.297897 MAX 0.313874 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44496.2 LDB: =============== DONE WITH MIGRATION ================ 44496.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46194000 -793.926 -192.112 -27.7328 -192.112 -831.793 173.616 -27.7328 173.616 -508.593 GPRESSURE: 46194000 -832.117 -244.004 39.5088 -25.5374 -679.396 55.5075 174.784 102.531 -482.226 PRESSAVG: 46194000 -60.7741 29.4906 37.2044 29.4906 33.289 54.0635 37.2044 54.0635 2.02743 GPRESSAVG: 46194000 -59.8516 30.3115 36.8033 28.7087 32.327 54.7543 39.1406 53.1992 1.13578 TIMING: 46194000 CPU: 44494.4, 0.00840378/step Wall: 44494.4, 0.00840378/step, 8.88466 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46194000 1939.4411 10447.4777 6856.1133 85.6676 -67596.7498 -646.2141 0.0000 0.0000 21909.1692 -27005.0949 309.6095 -48914.2642 -26845.9880 310.5745 -711.4373 -664.5798 310717.9716 -8.4859 -8.7963 PRESSURE: 46194500 -76.0696 429.222 331.952 429.222 -182.655 179.537 331.952 179.537 -5.13127 GPRESSURE: 46194500 -222.301 272.476 176.087 247.889 -107.649 155.959 247.602 54.5774 29.3313 PRESSAVG: 46194500 -2.54055 40.8913 15.1752 40.8913 17.5186 17.6621 15.1752 17.6621 21.5325 GPRESSAVG: 46194500 -4.37502 37.447 14.71 41.9671 18.4442 17.7831 14.6919 16.4802 21.013 TIMING: 46194500 CPU: 44498.6, 0.00838997/step Wall: 44498.6, 0.00838996/step, 8.86889 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46194500 1890.0782 10482.7803 6881.0702 79.6707 -67601.3321 -854.6374 0.0000 0.0000 22060.3783 -27061.9917 311.7463 -49122.3699 -26890.8357 311.9745 -87.9521 -100.2063 310832.7673 12.1702 11.6941 PRESSURE: 46195000 137.767 183.678 95.1108 183.678 36.6711 -416.107 95.1108 -416.107 -194.983 GPRESSURE: 46195000 156.518 189.48 165.731 -62.5069 8.90355 -311.87 111.605 -592.334 -172.971 PRESSAVG: 46195000 -28.35 -10.0249 0.854121 -10.0249 25.4758 -32.3239 0.854121 -32.3239 28.2107 GPRESSAVG: 46195000 -29.1008 -10.0722 1.0368 -9.79914 23.4203 -32.2349 -1.49787 -32.1503 28.971 TIMING: 46195000 CPU: 44502.9, 0.00846765/step Wall: 44502.9, 0.00846765/step, 8.94984 hours remaining, 3851.804688 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: 46195000 1854.4349 10365.1054 6855.3232 87.5617 -67551.6706 -874.6846 0.0000 0.0000 22049.3969 -27214.5330 311.5912 -49263.9300 -27043.9779 310.8923 -6.8480 -2.5165 310392.9508 8.4455 7.7635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46195000 WRITING COORDINATES TO DCD FILE AT STEP 46195000 WRITING COORDINATES TO RESTART FILE AT STEP 46195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46195500 -203.49 -8.6431 -305.549 -8.6431 -118.058 284.419 -305.549 284.419 -185.066 GPRESSURE: 46195500 -63.6278 -26.9919 -417.652 152.573 -96.1382 349.209 -286.031 238.43 -280.901 PRESSAVG: 46195500 -59.1316 10.5922 79.5988 10.5922 23.0007 29.2578 79.5988 29.2578 -36.664 GPRESSAVG: 46195500 -58.6693 10.9374 80.2449 9.13019 24.2109 28.4018 78.1506 30.0275 -36.3155 TIMING: 46195500 CPU: 44507.1, 0.0084346/step Wall: 44507.1, 0.0084346/step, 8.91373 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46195500 1840.2749 10389.1381 6843.2192 79.6483 -67438.4624 -876.9288 0.0000 0.0000 21901.0723 -27262.0384 309.4951 -49163.1107 -27092.3454 310.9496 -168.8711 -146.8890 310870.0514 -24.2650 -23.5913 LDB: ============= START OF LOAD BALANCING ============== 44509.3 LDB: ============== END OF LOAD BALANCING =============== 44509.3 LDB: =============== DONE WITH MIGRATION ================ 44509.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44509.7 LDB: Largest compute 143 load 0.038792 is 13.0% of average load 0.298554 LDB: Average compute 0.010242 is 3.4% of average load 0.298554 LDB: TIME 44509.7 LOAD: AVG 0.298554 MAX 0.326267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44509.7 LOAD: AVG 0.298554 MAX 0.326267 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44509.7 LOAD: AVG 0.298554 MAX 0.314742 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44509.7 LDB: =============== DONE WITH MIGRATION ================ 44509.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46196000 -166.804 -6.91997 187.569 -6.91997 -482.583 -700.473 187.569 -700.473 -1028.18 GPRESSURE: 46196000 -174.15 -43.9929 40.2541 102.224 -387.071 -670.841 304.542 -408.86 -1028.91 PRESSAVG: 46196000 27.7159 54.5461 12.4704 54.5461 -12.7482 -8.53713 12.4704 -8.53713 -13.9822 GPRESSAVG: 46196000 29.3681 54.4346 11.2871 55.8977 -15.1886 -8.62278 14.5706 -9.34491 -14.9737 TIMING: 46196000 CPU: 44511.3, 0.00837545/step Wall: 44511.3, 0.00837544/step, 8.85005 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46196000 1830.6700 10361.4575 6886.3636 93.8980 -67856.4743 -727.3100 0.0000 0.0000 22019.4824 -27391.9128 311.1684 -49411.3951 -27227.7587 309.3515 -559.1903 -530.0438 310976.7999 0.3285 -0.2647 PRESSURE: 46196500 -645.388 -52.6672 427.975 -52.6672 -356.993 -78.6931 427.975 -78.6931 -241.112 GPRESSURE: 46196500 -580.813 -85.6436 412.784 4.02849 -371.078 -189.055 257.088 -73.8219 -208.167 PRESSAVG: 46196500 -74.8289 -10.5762 25.6994 -10.5762 -4.44028 -60.5008 25.6994 -60.5008 8.74956 GPRESSAVG: 46196500 -74.3534 -11.0505 27.0342 -11.3914 -3.9929 -60.6864 23.5913 -60.9616 9.66125 TIMING: 46196500 CPU: 44515.5, 0.00836102/step Wall: 44515.5, 0.00836102/step, 8.83365 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46196500 1885.3797 10413.7088 6863.2835 94.8212 -67626.3836 -892.6450 0.0000 0.0000 21876.4369 -27385.3984 309.1470 -49261.8353 -27220.2030 309.8594 -414.4978 -386.6862 310745.2094 -23.5065 -22.8950 PRESSURE: 46197000 -269.833 636.415 -124.915 636.415 -230.815 -132.734 -124.915 -132.734 -913.832 GPRESSURE: 46197000 -378.21 468.637 35.9698 444.653 -336.726 -225.206 54.6116 -303.53 -669.507 PRESSAVG: 46197000 -16.0088 8.42093 13.1995 8.42093 52.9821 -42.6918 13.1995 -42.6918 36.005 GPRESSAVG: 46197000 -16.0889 8.3489 11.8104 7.21073 52.8544 -42.2142 12.3927 -44.0251 36.3211 TIMING: 46197000 CPU: 44519.6, 0.00834659/step Wall: 44519.6, 0.00834659/step, 8.81724 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46197000 1835.4016 10319.9221 6823.6324 87.0412 -67691.7361 -669.2552 0.0000 0.0000 21995.0194 -27299.9747 310.8227 -49294.9941 -27128.6185 309.8867 -471.4931 -461.4811 312410.2378 24.3261 24.3622 LDB: ============= START OF LOAD BALANCING ============== 44522.7 LDB: ============== END OF LOAD BALANCING =============== 44522.7 LDB: =============== DONE WITH MIGRATION ================ 44522.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44523 LDB: Largest compute 143 load 0.037490 is 12.6% of average load 0.298073 LDB: Average compute 0.010211 is 3.4% of average load 0.298073 LDB: TIME 44523 LOAD: AVG 0.298073 MAX 0.319632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44523 LOAD: AVG 0.298073 MAX 0.319632 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44523 LOAD: AVG 0.298073 MAX 0.314378 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44523 LDB: =============== DONE WITH MIGRATION ================ 44523 Info: useSync: 1 useProxySync: 0 PRESSURE: 46197500 -478.061 -15.5907 -593.496 -15.5907 18.3733 -261.379 -593.496 -261.379 -70.2988 GPRESSURE: 46197500 -455.145 -163.786 -518.908 -149.949 169.536 -253.851 -569.826 -500.643 -200.722 PRESSAVG: 46197500 -64.9543 43.2996 -2.85278 43.2996 88.328 -51.4825 -2.85278 -51.4825 1.45514 GPRESSAVG: 46197500 -63.9595 42.4568 -0.885348 44.8064 89.2086 -49.7564 -1.86996 -49.5882 1.51003 TIMING: 46197500 CPU: 44523.8, 0.00840424/step Wall: 44523.8, 0.00840424/step, 8.87698 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46197500 1831.6252 10313.9295 6872.3831 74.3477 -67498.2547 -768.8122 0.0000 0.0000 21842.4742 -27332.3072 308.6670 -49174.7814 -27158.3793 310.3165 -176.6621 -162.1102 312432.7509 8.2763 8.9197 PRESSURE: 46198000 -557.759 -198.096 156.452 -198.096 -118.92 -476.164 156.452 -476.164 -153.608 GPRESSURE: 46198000 -466.738 15.5211 107.504 -187.056 7.47951 -368.882 265.364 -207.571 -221.971 PRESSAVG: 46198000 -49.2608 17.8308 49.914 17.8308 52.2557 -4.58575 49.914 -4.58575 8.55804 GPRESSAVG: 46198000 -49.1871 20.5019 49.0978 16.4449 53.2306 -3.3015 52.7133 -6.48354 8.08119 TIMING: 46198000 CPU: 44528, 0.00838862/step Wall: 44528, 0.00838862/step, 8.85931 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46198000 1856.4078 10267.5821 6879.8452 85.4137 -67708.6596 -685.8511 0.0000 0.0000 22111.3248 -27193.9370 312.4663 -49305.2619 -27020.3872 310.3210 -276.7622 -227.0767 310737.5887 3.8510 4.0416 PRESSURE: 46198500 -148.361 -132.468 7.59866 -132.468 -660.466 -298.057 7.59866 -298.057 539.587 GPRESSURE: 46198500 -80.1429 -79.4919 -42.2668 32.1133 -395.718 -259.329 221.077 -57.6907 303.248 PRESSAVG: 46198500 7.58372 27.1184 22.0302 27.1184 47.3468 2.91991 22.0302 2.91991 24.169 GPRESSAVG: 46198500 7.63964 26.6904 22.8498 27.0504 46.6219 0.515294 19.043 4.06629 24.8961 TIMING: 46198500 CPU: 44532.2, 0.00836414/step Wall: 44532.2, 0.00836414/step, 8.8323 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46198500 1867.2588 10290.6910 6789.9599 87.4657 -67500.0134 -830.7379 0.0000 0.0000 22071.5711 -27223.8049 311.9045 -49295.3760 -27049.3734 310.9007 -89.7466 -57.5376 311822.1997 26.3665 26.3859 LDB: ============= START OF LOAD BALANCING ============== 44536.1 LDB: ============== END OF LOAD BALANCING =============== 44536.1 LDB: =============== DONE WITH MIGRATION ================ 44536.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44536.5 LDB: Largest compute 143 load 0.039402 is 13.2% of average load 0.297748 LDB: Average compute 0.010239 is 3.4% of average load 0.297748 LDB: TIME 44536.5 LOAD: AVG 0.297748 MAX 0.318256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44536.5 LOAD: AVG 0.297748 MAX 0.318256 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44536.5 LOAD: AVG 0.297748 MAX 0.313853 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44536.5 LDB: =============== DONE WITH MIGRATION ================ 44536.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46199000 297.466 -105.375 -197.615 -105.375 -117.406 -91.4553 -197.615 -91.4553 -60.5559 GPRESSURE: 46199000 273.327 -117.754 -294.822 -332.792 -50.2463 -19.2749 -65.9117 37.0327 -92.7385 PRESSAVG: 46199000 -39.1087 -14.2359 10.7624 -14.2359 40.6107 -2.46172 10.7624 -2.46172 -13.1467 GPRESSAVG: 46199000 -38.6461 -12.077 11.1493 -14.4307 39.5995 -3.23166 9.7648 -1.52148 -11.4121 TIMING: 46199000 CPU: 44536.4, 0.00843763/step Wall: 44536.4, 0.00843763/step, 8.90873 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46199000 1808.0527 10350.2425 6851.7360 74.4783 -67467.6530 -901.9828 0.0000 0.0000 21957.4160 -27327.7102 310.2913 -49285.1262 -27148.5857 310.5197 39.8348 43.4473 311028.4520 -3.8816 -3.4862 PRESSURE: 46199500 260.446 23.0522 542.774 23.0522 564.916 232.225 542.774 232.225 576.628 GPRESSURE: 46199500 494.905 0.778186 467.866 14.8576 459.701 14.0267 308.12 8.55185 514.856 PRESSAVG: 46199500 -58.1361 -60.4317 16.8446 -60.4317 76.4993 -22.441 16.8446 -22.441 5.65042 GPRESSAVG: 46199500 -58.4349 -60.686 15.893 -59.3959 76.6643 -21.4786 15.0695 -21.9464 6.57347 TIMING: 46199500 CPU: 44540.6, 0.00837393/step Wall: 44540.6, 0.00837393/step, 8.84031 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46199500 1872.9746 10445.0835 6806.7579 94.5603 -67790.8305 -492.0860 0.0000 0.0000 22072.2240 -26991.3163 311.9137 -49063.5403 -26815.2454 310.8233 467.3299 489.8207 311597.8532 8.0045 8.2676 WRITING COORDINATES TO DCD FILE AT STEP 46200000 WRITING COORDINATES TO RESTART FILE AT STEP 46200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46200000 -72.2058 8.0787 -178.926 8.0787 -644.653 262.414 -178.926 262.414 -648.84 GPRESSURE: 46200000 25.7338 -39.6668 -56.5951 110.351 -604.809 402.89 -232.875 -71.333 -683.079 PRESSAVG: 46200000 -47.6209 -38.4592 59.2297 -38.4592 86.3114 15.0903 59.2297 15.0903 5.44195 GPRESSAVG: 46200000 -49.1489 -38.717 59.1767 -39.539 88.356 14.4025 59.8659 16.8388 5.9861 TIMING: 46200000 CPU: 44544.9, 0.00849202/step Wall: 44544.9, 0.00849202/step, 8.9638 hours remaining, 3851.804688 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: 46200000 1917.2014 10296.7722 6814.0833 85.5062 -67468.9818 -980.3177 0.0000 0.0000 21840.5498 -27495.1865 308.6398 -49335.7363 -27322.1795 310.8587 -455.2329 -420.7180 310902.7504 14.7108 15.0644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46200000 LDB: ============= START OF LOAD BALANCING ============== 44549.6 LDB: ============== END OF LOAD BALANCING =============== 44549.6 LDB: =============== DONE WITH MIGRATION ================ 44549.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44550 LDB: Largest compute 1074 load 0.038345 is 12.8% of average load 0.298789 LDB: Average compute 0.010281 is 3.4% of average load 0.298789 LDB: TIME 44550 LOAD: AVG 0.298789 MAX 0.326277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44550 LOAD: AVG 0.298789 MAX 0.326277 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44550 LOAD: AVG 0.298789 MAX 0.315091 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44550 LDB: =============== DONE WITH MIGRATION ================ 44550 Info: useSync: 1 useProxySync: 0 PRESSURE: 46200500 -341.658 143.075 -233.554 143.075 -909.549 -384.728 -233.554 -384.728 -369.708 GPRESSURE: 46200500 -495.652 144.411 -169.909 133.922 -657.72 -390.165 -176.25 -310.85 -417.771 PRESSAVG: 46200500 -30.8308 -8.26371 11.6199 -8.26371 87.6162 -24.5654 11.6199 -24.5654 -1.73338 GPRESSAVG: 46200500 -33.5753 -11.2239 10.7258 -8.19909 88.1373 -24.6329 12.5399 -22.916 0.384101 TIMING: 46200500 CPU: 44549.1, 0.00852206/step Wall: 44549.1, 0.00852206/step, 8.99432 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46200500 1887.4553 10215.2759 6815.8695 89.9672 -67625.1679 -803.6009 0.0000 0.0000 21887.6534 -27532.5475 309.3055 -49420.2009 -27358.3756 309.0095 -540.3048 -523.7143 309908.6157 18.3507 18.3154 PRESSURE: 46201000 268.252 300.364 65.0834 300.364 -200.574 -286.82 65.0834 -286.82 -270.412 GPRESSURE: 46201000 272.454 184.264 185.017 281.032 -101.224 -204.022 63.4527 -147.697 -345.583 PRESSAVG: 46201000 -49.0255 -8.09208 31.538 -8.09208 1.12223 -64.0131 31.538 -64.0131 2.51924 GPRESSAVG: 46201000 -46.8403 -6.55812 33.9367 -8.50811 0.0907534 -63.1158 30.7585 -65.7881 0.109062 TIMING: 46201000 CPU: 44553.3, 0.00838018/step Wall: 44553.3, 0.00838018/step, 8.84342 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46201000 1851.2558 10335.5505 6841.7303 80.0610 -67897.5391 -593.1302 0.0000 0.0000 21847.8392 -27534.2326 308.7428 -49382.0718 -27362.2721 309.1984 -67.5778 -58.1176 309717.8391 -15.1280 -15.5468 PRESSURE: 46201500 -112.994 113.072 -452.205 113.072 397.728 621.825 -452.205 621.825 410.377 GPRESSURE: 46201500 22.5823 133.773 -439.861 161.741 327.483 653.861 -56.52 581.761 377.047 PRESSAVG: 46201500 -18.026 40.8519 0.772231 40.8519 -8.62926 -69.8599 0.772231 -69.8599 31.8197 GPRESSAVG: 46201500 -21.0425 43.6366 -2.04047 41.8206 -9.02563 -68.3318 0.293138 -68.0923 33.4585 TIMING: 46201500 CPU: 44557.5, 0.00841505/step Wall: 44557.5, 0.00841504/step, 8.87904 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46201500 1865.2681 10337.3472 6884.9321 75.9124 -67664.5674 -672.8143 0.0000 0.0000 21982.1815 -27191.7404 310.6413 -49173.9220 -27017.3347 311.1220 231.7035 242.3708 310450.7698 1.7215 1.1301 LDB: ============= START OF LOAD BALANCING ============== 44563.1 LDB: ============== END OF LOAD BALANCING =============== 44563.1 LDB: =============== DONE WITH MIGRATION ================ 44563.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44563.5 LDB: Largest compute 2936 load 0.037169 is 12.5% of average load 0.298265 LDB: Average compute 0.010259 is 3.4% of average load 0.298265 LDB: TIME 44563.5 LOAD: AVG 0.298265 MAX 0.321385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44563.5 LOAD: AVG 0.298265 MAX 0.321385 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44563.5 LOAD: AVG 0.298265 MAX 0.314377 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44563.5 LDB: =============== DONE WITH MIGRATION ================ 44563.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46202000 -86.3591 -168.947 114.281 -168.947 -179.898 313.45 114.281 313.45 -339.19 GPRESSURE: 46202000 -153 -189.968 129.32 -17.9203 -129.646 95.4672 274.611 388.254 -230.878 PRESSAVG: 46202000 -34.1748 -19.6603 0.404749 -19.6603 11.2497 48.946 0.404749 48.946 -11.0093 GPRESSAVG: 46202000 -32.5451 -18.1863 1.01888 -19.7529 10.573 48.1139 0.600914 51.722 -12.3129 TIMING: 46202000 CPU: 44561.8, 0.00849784/step Wall: 44561.8, 0.00849784/step, 8.96522 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46202000 1902.0632 10338.5834 6859.4366 93.6135 -67599.0891 -823.4235 0.0000 0.0000 21871.2187 -27357.5971 309.0732 -49228.8158 -27189.4698 311.6426 -201.8160 -171.1748 309272.9669 -11.3114 -11.4283 PRESSURE: 46202500 43.4282 -147.294 66.17 -147.294 1051.83 -262.747 66.17 -262.747 75.2662 GPRESSURE: 46202500 192.198 -159.596 273.293 -44.4877 860.393 -259.972 37.3811 -106.397 85.1648 PRESSAVG: 46202500 -14.8943 -9.12236 5.18375 -9.12236 17.7923 -6.05639 5.18375 -6.05639 5.1432 GPRESSAVG: 46202500 -13.4028 -11.7918 6.69114 -7.73698 15.8829 -6.53346 5.70676 -6.10686 5.29265 TIMING: 46202500 CPU: 44566, 0.00836741/step Wall: 44566, 0.00836741/step, 8.82646 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46202500 1826.6410 10411.1563 6843.2927 96.8592 -67686.0932 -651.9903 0.0000 0.0000 21861.6502 -27298.4840 308.9380 -49160.1342 -27125.7649 310.3675 390.1732 379.2520 309966.9128 2.6804 2.5909 PRESSURE: 46203000 -680.638 -410.668 126.089 -410.668 -240.605 -99.0045 126.089 -99.0045 -234.23 GPRESSURE: 46203000 -602.998 -415.557 16.2862 -360.958 -256.45 -223.273 139.054 12.5214 -221.512 PRESSAVG: 46203000 -37.2329 -21.8692 44.8241 -21.8692 40.2304 -96.5581 44.8241 -96.5581 8.62519 GPRESSAVG: 46203000 -36.5563 -22.1306 45.0819 -24.52 39.5047 -96.4383 45.4566 -96.1054 8.51956 TIMING: 46203000 CPU: 44570.1, 0.00839351/step Wall: 44570.1, 0.00839351/step, 8.85282 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46203000 1899.7870 10423.9987 6871.2370 79.4866 -67719.9058 -821.9993 0.0000 0.0000 21971.4835 -27295.9122 310.4901 -49267.3957 -27125.4669 310.7437 -385.1578 -360.3200 309344.9749 3.8742 3.8227 PRESSURE: 46203500 -145.27 43.8315 -262.273 43.8315 -217.044 22.7305 -262.273 22.7305 -447.724 GPRESSURE: 46203500 -402.393 -0.181444 -359.33 13.2354 -138.449 190.482 -298.897 -87.0125 -189.989 PRESSAVG: 46203500 -39.3273 -24.6342 -11.4445 -24.6342 16.2801 -89.9672 -11.4445 -89.9672 -8.08774 GPRESSAVG: 46203500 -37.8469 -24.5246 -10.0863 -23.0264 14.5346 -91.5068 -12.1248 -90.7233 -8.23183 TIMING: 46203500 CPU: 44574.3, 0.00839279/step Wall: 44574.3, 0.00839279/step, 8.8509 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46203500 1879.9355 10324.0277 6906.7541 82.8976 -67612.5033 -909.0199 0.0000 0.0000 21811.8404 -27516.0679 308.2341 -49327.9084 -27357.0593 309.8338 -270.0128 -243.6103 309357.7708 -10.3783 -10.5147 LDB: ============= START OF LOAD BALANCING ============== 44576.6 LDB: ============== END OF LOAD BALANCING =============== 44576.6 LDB: =============== DONE WITH MIGRATION ================ 44576.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44576.9 LDB: Largest compute 131 load 0.040994 is 13.7% of average load 0.298575 LDB: Average compute 0.010261 is 3.4% of average load 0.298575 LDB: TIME 44576.9 LOAD: AVG 0.298575 MAX 0.32096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44576.9 LOAD: AVG 0.298575 MAX 0.32096 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44576.9 LOAD: AVG 0.298575 MAX 0.314633 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44576.9 LDB: =============== DONE WITH MIGRATION ================ 44576.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46204000 14.1405 220.347 -159.261 220.347 705.289 97.9621 -159.261 97.9621 261.278 GPRESSURE: 46204000 76.2322 78.2825 -48.719 19.4939 657.985 1.19375 -168.134 336.767 295.472 PRESSAVG: 46204000 -22.3552 30.9271 -20.2355 30.9271 23.3267 -128.951 -20.2355 -128.951 -9.73266 GPRESSAVG: 46204000 -21.8997 28.4023 -20.7663 32.8994 23.2819 -129.755 -17.2209 -128.439 -9.77906 TIMING: 46204000 CPU: 44578.6, 0.00843772/step Wall: 44578.6, 0.00843772/step, 8.8971 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46204000 1870.8403 10271.8338 6796.5499 75.8920 -67781.5275 -737.8509 0.0000 0.0000 22024.5181 -27479.7442 311.2396 -49504.2624 -27311.8170 309.8775 326.9027 343.2294 309532.1022 -2.9204 -2.7990 PRESSURE: 46204500 267.334 36.9143 -8.03885 36.9143 600.924 -152.302 -8.03885 -152.302 14.7082 GPRESSURE: 46204500 342.492 232.712 -14.9203 170.2 662.366 101.057 -175.601 -127.617 -75.429 PRESSAVG: 46204500 -49.6366 -22.1427 50.5806 -22.1427 61.8621 -23.9712 50.5806 -23.9712 -4.83995 GPRESSAVG: 46204500 -51.4749 -22.1069 51.3998 -24.6302 64.6473 -21.7961 51.5683 -23.5235 -4.87538 TIMING: 46204500 CPU: 44582.8, 0.00842854/step Wall: 44582.8, 0.00842854/step, 8.88626 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46204500 1866.5610 10185.3876 6858.9086 76.8832 -67815.9846 -700.6653 0.0000 0.0000 21960.3829 -27568.5268 310.3333 -49528.9097 -27401.7290 309.7599 294.3222 309.8095 308866.6053 2.4619 2.7657 WRITING COORDINATES TO DCD FILE AT STEP 46205000 WRITING COORDINATES TO RESTART FILE AT STEP 46205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46205000 -55.2574 -188.819 261.958 -188.819 -738.487 -74.3481 261.958 -74.3481 -777.671 GPRESSURE: 46205000 -57.4073 -166.243 87.7182 -238.632 -599.129 88.5427 318.927 -88.5211 -870.786 PRESSAVG: 46205000 -7.02465 39.525 -11.7409 39.525 19.9009 -4.28315 -11.7409 -4.28315 -14.5404 GPRESSAVG: 46205000 -6.58359 39.4745 -12.0516 41.1238 19.2505 -3.50922 -11.897 -7.59556 -11.4688 TIMING: 46205000 CPU: 44587, 0.00845356/step Wall: 44587, 0.00845355/step, 8.91145 hours remaining, 3851.804688 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: 46205000 1851.3578 10352.1273 6782.9883 89.8688 -67577.6456 -779.8856 0.0000 0.0000 21958.0879 -27323.1011 310.3008 -49281.1890 -27162.2313 309.4135 -523.8050 -509.1075 310387.8358 -0.5547 0.3994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46205000 LDB: ============= START OF LOAD BALANCING ============== 44590.1 LDB: ============== END OF LOAD BALANCING =============== 44590.1 LDB: =============== DONE WITH MIGRATION ================ 44590.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44590.4 LDB: Largest compute 2936 load 0.039701 is 13.3% of average load 0.298454 LDB: Average compute 0.010215 is 3.4% of average load 0.298454 LDB: TIME 44590.4 LOAD: AVG 0.298454 MAX 0.318522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44590.4 LOAD: AVG 0.298454 MAX 0.318522 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44590.4 LOAD: AVG 0.298454 MAX 0.314557 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44590.4 LDB: =============== DONE WITH MIGRATION ================ 44590.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46205500 -8.95091 -320.827 -247.606 -320.827 396.43 -41.0434 -247.606 -41.0434 54.8333 GPRESSURE: 46205500 84.669 -287.151 -82.0873 -300.636 409.549 -289 -34.7078 -79.9541 12.3642 PRESSAVG: 46205500 -38.414 -48.3801 -54.9576 -48.3801 -8.49771 -49.2375 -54.9576 -49.2375 18.9369 GPRESSAVG: 46205500 -38.024 -48.1191 -55.9238 -49.84 -9.3797 -49.429 -53.4993 -48.6381 19.1252 TIMING: 46205500 CPU: 44591.2, 0.00835954/step Wall: 44591.2, 0.00835954/step, 8.81119 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46205500 1842.7760 10298.1259 6870.9729 82.6043 -67540.1398 -785.1267 0.0000 0.0000 22065.2808 -27165.5066 311.8156 -49230.7874 -26995.9983 310.8797 147.4374 168.8607 310394.1146 -9.3249 -9.4261 PRESSURE: 46206000 -670.664 143.226 419.401 143.226 47.7841 -17.5314 419.401 -17.5314 -1017.21 GPRESSURE: 46206000 -806.791 93.4085 190.982 161.44 119.039 -194.294 452.043 49.1954 -927.045 PRESSAVG: 46206000 4.43454 10.1477 -65.2448 10.1477 -9.35693 -61.4515 -65.2448 -61.4515 -6.16885 GPRESSAVG: 46206000 6.14809 12.4962 -64.6876 12.0687 -10.0393 -61.7288 -65.4517 -59.0776 -5.0827 TIMING: 46206000 CPU: 44595.4, 0.00842134/step Wall: 44595.4, 0.00842134/step, 8.87515 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46206000 1876.6498 10303.4458 6852.2420 79.4416 -67601.3971 -764.7763 0.0000 0.0000 22132.9876 -27121.4066 312.7724 -49254.3942 -26944.2214 311.1721 -546.6983 -538.2657 311274.5183 -3.6971 -2.9913 PRESSURE: 46206500 531.801 2.17613 678.26 2.17613 -223.61 134.9 678.26 134.9 -5.5431 GPRESSURE: 46206500 424.717 211.435 705.583 -100.738 -128.153 263.203 415.804 141 -23.8288 PRESSAVG: 46206500 3.23041 5.36118 -3.301 5.36118 18.1365 -27.2055 -3.301 -27.2055 -8.41486 GPRESSAVG: 46206500 3.99705 7.21457 -4.42483 6.4475 18.5417 -27.712 -2.54461 -27.1159 -9.05915 TIMING: 46206500 CPU: 44599.6, 0.00839382/step Wall: 44599.6, 0.00839382/step, 8.84499 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46206500 1889.1721 10455.8926 6890.2865 93.2709 -67592.4962 -771.4803 0.0000 0.0000 22007.0441 -27028.3104 310.9927 -49035.3545 -26852.9791 312.0926 100.8827 90.9116 310544.8126 4.3174 4.4932 LDB: ============= START OF LOAD BALANCING ============== 44603.5 LDB: ============== END OF LOAD BALANCING =============== 44603.5 LDB: =============== DONE WITH MIGRATION ================ 44603.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44603.9 LDB: Largest compute 140 load 0.039840 is 13.4% of average load 0.297866 LDB: Average compute 0.010246 is 3.4% of average load 0.297866 LDB: TIME 44603.9 LOAD: AVG 0.297866 MAX 0.324184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44603.9 LOAD: AVG 0.297866 MAX 0.324184 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44603.9 LOAD: AVG 0.297866 MAX 0.313659 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44603.9 LDB: =============== DONE WITH MIGRATION ================ 44603.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46207000 -41.4555 -256.753 -129.456 -256.753 -130.792 4.02879 -129.456 4.02879 -419 GPRESSURE: 46207000 -96.09 -405.728 -125.676 -236.703 -118.795 133.123 6.23728 -109.233 -329.27 PRESSAVG: 46207000 -23.698 -2.20074 25.414 -2.20074 27.7414 22.6131 25.414 22.6131 -13.2177 GPRESSAVG: 46207000 -25.1768 -3.51591 24.69 -3.32165 28.175 23.8637 26.5425 23.3596 -12.6739 TIMING: 46207000 CPU: 44603.8, 0.00845802/step Wall: 44603.8, 0.00845802/step, 8.91146 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46207000 1864.2256 10302.8927 6898.8432 75.6871 -67513.7664 -772.1991 0.0000 0.0000 21858.7928 -27285.5241 308.8976 -49144.3169 -27125.7488 311.1653 -197.0825 -181.3850 309394.9577 -3.0581 -3.2252 PRESSURE: 46207500 91.0232 -56.3453 -370.303 -56.3453 -124.735 -159.992 -370.303 -159.992 656.513 GPRESSURE: 46207500 22.3676 -124.793 -376.454 -55.7732 41.4469 -242.47 -492.004 -95.5295 630.177 PRESSAVG: 46207500 -21.1818 -51.3238 -38.8849 -51.3238 -7.93617 -46.9123 -38.8849 -46.9123 14.6797 GPRESSAVG: 46207500 -20.1857 -48.2318 -40.0799 -52.6478 -8.02173 -47.3169 -40.4721 -48.0817 16.0205 TIMING: 46207500 CPU: 44608, 0.00841535/step Wall: 44608, 0.00841535/step, 8.86534 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46207500 1887.9798 10412.3646 6863.1345 86.8299 -67748.5050 -757.5982 0.0000 0.0000 21905.0771 -27350.7172 309.5517 -49255.7944 -27186.3191 309.9870 207.6005 231.3306 310674.0726 -4.8127 -4.0623 PRESSURE: 46208000 -9.21379 -10.6363 -24.9242 -10.6363 99.2131 -164.678 -24.9242 -164.678 155.543 GPRESSURE: 46208000 211.484 42.9879 -40.5705 -84.1421 68.6996 -349.372 167.415 -57.2477 86.4493 PRESSAVG: 46208000 -1.69559 -5.96249 -58.046 -5.96249 10.4704 40.3405 -58.046 40.3405 -5.23698 GPRESSAVG: 46208000 0.0968624 -5.45729 -57.8993 -6.14551 11.3472 41.5537 -55.8049 39.3018 -5.80265 TIMING: 46208000 CPU: 44612.2, 0.00834637/step Wall: 44612.2, 0.00834637/step, 8.79151 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46208000 1807.2278 10398.6375 6854.3719 79.7455 -67870.9485 -592.5068 0.0000 0.0000 21927.3649 -27396.1078 309.8667 -49323.4727 -27219.4510 309.7360 81.8473 122.2108 311036.2859 1.1793 1.8805 LDB: ============= START OF LOAD BALANCING ============== 44616.9 LDB: ============== END OF LOAD BALANCING =============== 44616.9 LDB: =============== DONE WITH MIGRATION ================ 44616.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44617.3 LDB: Largest compute 952 load 0.039030 is 13.1% of average load 0.297789 LDB: Average compute 0.010210 is 3.4% of average load 0.297789 LDB: TIME 44617.3 LOAD: AVG 0.297789 MAX 0.320987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44617.3 LOAD: AVG 0.297789 MAX 0.320987 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44617.3 LOAD: AVG 0.297789 MAX 0.313714 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44617.3 LDB: =============== DONE WITH MIGRATION ================ 44617.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46208500 1.03022 -126.171 50.781 -126.171 -240.518 -142.216 50.781 -142.216 -483.364 GPRESSURE: 46208500 -117.85 -113.608 -9.61207 -156.681 -202.754 -181.203 40.4344 -14.086 -307.071 PRESSAVG: 46208500 -11.9155 20.6371 -51.056 20.6371 -29.9075 40.2207 -51.056 40.2207 -9.01105 GPRESSAVG: 46208500 -11.3723 22.1844 -51.573 18.3842 -31.454 38.0384 -52.7046 39.1783 -7.85301 TIMING: 46208500 CPU: 44616.4, 0.00836702/step Wall: 44616.4, 0.00836702/step, 8.8121 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46208500 1945.1001 10467.6403 6921.6464 77.3883 -67988.0531 -665.2038 0.0000 0.0000 21831.8961 -27409.5856 308.5175 -49241.4817 -27251.4182 309.2722 -240.9505 -209.2249 309688.9379 -16.9447 -16.8931 PRESSURE: 46209000 119.641 -43.9213 -83.9485 -43.9213 827.837 -63.6084 -83.9485 -63.6084 57.1968 GPRESSURE: 46209000 283.099 -98.18 -34.4605 -136.274 749.552 -50.9844 -132.74 -117.572 78.8244 PRESSAVG: 46209000 -88.153 26.2616 -24.3322 26.2616 86.5671 17.7037 -24.3322 17.7037 12.1127 GPRESSAVG: 46209000 -89.5259 24.3505 -23.769 29.1708 88.5304 17.291 -22.7234 18.2045 12.7655 TIMING: 46209000 CPU: 44620.6, 0.00837413/step Wall: 44620.6, 0.00837413/step, 8.81843 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46209000 1885.8685 10334.9143 6849.7432 77.3511 -67777.5097 -612.3315 0.0000 0.0000 21773.0008 -27468.9633 307.6853 -49241.9641 -27297.1828 309.7926 334.8916 370.4918 310132.0830 3.5089 3.9233 PRESSURE: 46209500 259.523 163.019 389.69 163.019 592.319 -178.828 389.69 -178.828 272.464 GPRESSURE: 46209500 284.98 -58.772 376.978 174.728 539.294 -83.0239 323.097 -90.5729 271.378 PRESSAVG: 46209500 -129.281 -40.2283 -18.5732 -40.2283 101.59 -36.0735 -18.5732 -36.0735 -2.61204 GPRESSAVG: 46209500 -129.503 -39.0954 -19.214 -40.6772 101.425 -34.6051 -18.4326 -34.7391 -2.91098 TIMING: 46209500 CPU: 44624.8, 0.00840785/step Wall: 44624.8, 0.00840785/step, 8.85276 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46209500 1896.2923 10256.3639 6836.4099 93.5077 -67765.6419 -707.1441 0.0000 0.0000 21865.9396 -27524.2726 308.9986 -49390.2122 -27358.1997 309.0981 374.7689 365.2175 310332.6657 -10.1011 -10.3296 LDB: ============= START OF LOAD BALANCING ============== 44630.4 LDB: ============== END OF LOAD BALANCING =============== 44630.4 LDB: =============== DONE WITH MIGRATION ================ 44630.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44630.7 LDB: Largest compute 3217 load 0.037221 is 12.5% of average load 0.298376 LDB: Average compute 0.010270 is 3.4% of average load 0.298376 LDB: TIME 44630.7 LOAD: AVG 0.298376 MAX 0.320524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44630.8 LOAD: AVG 0.298376 MAX 0.320524 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44630.8 LOAD: AVG 0.298376 MAX 0.314559 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44630.8 LDB: =============== DONE WITH MIGRATION ================ 44630.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46210000 WRITING COORDINATES TO RESTART FILE AT STEP 46210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46210000 419.748 275.499 -13.8386 275.499 164.994 -122.351 -13.8386 -122.351 34.6646 GPRESSURE: 46210000 397.126 245.815 32.9422 133.655 188.379 -34.4952 -71.7551 11.5114 57.9204 PRESSAVG: 46210000 -66.4192 -9.12702 -31.7484 -9.12702 54.7522 -31.3695 -31.7484 -31.3695 40.3621 GPRESSAVG: 46210000 -66.2469 -11.4919 -27.5715 -9.06675 55.9069 -30.943 -34.2378 -32.5102 39.9945 TIMING: 46210000 CPU: 44629.1, 0.00861127/step Wall: 44629.1, 0.00861127/step, 9.06576 hours remaining, 3851.804688 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: 46210000 1871.4898 10543.8894 6835.3666 81.7568 -67894.9240 -698.4242 0.0000 0.0000 21872.4395 -27388.4060 309.0905 -49260.8455 -27220.7034 309.6897 206.4686 214.4753 309595.9947 9.5650 9.8848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46210000 PRESSURE: 46210500 121.584 -52.8004 119.135 -52.8004 127.361 -136.457 119.135 -136.457 626.302 GPRESSURE: 46210500 38.5507 -264.115 67.9374 -116.278 253.501 17.9984 97.6047 -150.123 645.816 PRESSAVG: 46210500 -63.049 -34.4666 41.0371 -34.4666 3.18262 27.2536 41.0371 27.2536 -0.51195 GPRESSAVG: 46210500 -66.2501 -34.3045 39.6234 -34.4139 3.96096 26.0146 45.6359 27.649 -0.405382 TIMING: 46210500 CPU: 44633.3, 0.00839428/step Wall: 44633.3, 0.00839428/step, 8.83614 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46210500 1853.6491 10377.7854 6858.2326 88.9691 -67715.1362 -812.6753 0.0000 0.0000 21897.0713 -27452.1039 309.4386 -49349.1752 -27269.5883 308.6397 291.7488 312.6227 308540.5261 -20.1261 -20.8982 PRESSURE: 46211000 -1.49986 -2.25751 -195.804 -2.25751 -416.87 352.556 -195.804 352.556 596.538 GPRESSURE: 46211000 -27.3215 -93.6899 -75.2503 78.3182 -279.236 359.889 -40.8427 360.488 468.344 PRESSAVG: 46211000 -5.29444 31.9646 0.224904 31.9646 36.439 -3.33322 0.224904 -3.33322 17.5693 GPRESSAVG: 46211000 -4.30294 30.7913 -0.0307548 31.9578 36.4143 -4.92768 -0.133831 -3.28007 16.8917 TIMING: 46211000 CPU: 44637.5, 0.00835837/step Wall: 44637.5, 0.00835837/step, 8.79719 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46211000 1819.1080 10348.2279 6825.7140 84.3813 -67876.0095 -776.2341 0.0000 0.0000 21937.6749 -27637.1374 310.0124 -49574.8124 -27447.7957 310.0157 59.3895 53.9287 308806.8745 16.2379 16.3344 PRESSURE: 46211500 -369.126 -14.2359 50.5025 -14.2359 23.9245 -407.999 50.5025 -407.999 488.932 GPRESSURE: 46211500 -227.439 78.0491 -83.4289 -174.75 -72.794 -517.729 43.6305 -168.919 441.604 PRESSAVG: 46211500 -15.7325 26.2515 -50.7995 26.2515 -39.6768 25.3799 -50.7995 25.3799 -27.1763 GPRESSAVG: 46211500 -16.9366 27.4396 -51.4718 25.5694 -39.45 23.0996 -52.207 21.629 -26.0447 TIMING: 46211500 CPU: 44641.6, 0.00838187/step Wall: 44641.6, 0.00838187/step, 8.82075 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46211500 1877.9498 10401.0143 6884.2744 97.8482 -67631.4392 -717.4266 0.0000 0.0000 21817.0580 -27270.7212 308.3079 -49087.7792 -27102.4743 309.4317 47.9099 47.1238 311088.6017 -27.5286 -27.4771 LDB: ============= START OF LOAD BALANCING ============== 44643.9 LDB: ============== END OF LOAD BALANCING =============== 44643.9 LDB: =============== DONE WITH MIGRATION ================ 44643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44644.2 LDB: Largest compute 754 load 0.037824 is 12.7% of average load 0.297261 LDB: Average compute 0.010222 is 3.4% of average load 0.297261 LDB: TIME 44644.2 LOAD: AVG 0.297261 MAX 0.31634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44644.2 LOAD: AVG 0.297261 MAX 0.31634 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44644.2 LOAD: AVG 0.297261 MAX 0.312993 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44644.2 LDB: =============== DONE WITH MIGRATION ================ 44644.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46212000 35.5223 -379.273 83.9329 -379.273 -153.328 -7.01614 83.9329 -7.01614 -947.039 GPRESSURE: 46212000 82.3629 -266.164 119.109 -352.292 -114.981 68.8011 107.905 -18.7783 -939.778 PRESSAVG: 46212000 17.4343 -8.19375 5.72972 -8.19375 5.07683 37.7721 5.72972 37.7721 5.37278 GPRESSAVG: 46212000 17.6736 -7.43647 6.27951 -7.62599 3.70066 38.7681 6.65061 40.4262 5.37159 TIMING: 46212000 CPU: 44645.8, 0.00838431/step Wall: 44645.8, 0.00838431/step, 8.82216 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46212000 1894.6550 10343.6948 6820.7332 82.2268 -67575.0879 -796.0109 0.0000 0.0000 22019.5438 -27210.2451 311.1693 -49229.7889 -27026.8367 310.5654 -354.9480 -324.1320 310909.5164 9.2946 8.9153 PRESSURE: 46212500 -566.906 395.574 143.485 395.574 -151.977 107.718 143.485 107.718 286.273 GPRESSURE: 46212500 -357.281 383.037 31.5896 233.535 -149.977 185.724 -102.604 -163.29 153.283 PRESSAVG: 46212500 18.6825 100.871 65.9162 100.871 50.0096 -53.8093 65.9162 -53.8093 -26.1035 GPRESSAVG: 46212500 20.0725 99.5286 63.9024 101.9 48.8165 -53.5587 67.3617 -53.7728 -25.651 TIMING: 46212500 CPU: 44650, 0.00839391/step Wall: 44650, 0.00839391/step, 8.8311 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46212500 1879.1202 10367.7002 6914.2065 75.3789 -67559.3268 -903.1472 0.0000 0.0000 21719.6484 -27506.4197 306.9313 -49226.0681 -27337.6365 310.5684 -144.2033 -117.9917 309728.3396 14.1962 14.4127 PRESSURE: 46213000 625.715 280.701 172.997 280.701 365.068 113.005 172.997 113.005 868.311 GPRESSURE: 46213000 606.455 397.809 130.43 121.154 431.647 250.629 88.1442 91.3845 800.346 PRESSAVG: 46213000 -11.8113 49.9925 32.184 49.9925 36.3422 -26.6932 32.184 -26.6932 26.2703 GPRESSAVG: 46213000 -10.3937 49.002 33.5104 51.1424 37.7179 -26.3057 30.8359 -29.6216 27.7372 TIMING: 46213000 CPU: 44654.2, 0.00836597/step Wall: 44654.2, 0.00836597/step, 8.80053 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46213000 1864.1092 10388.4629 6880.9652 76.0962 -68098.9108 -459.4032 0.0000 0.0000 21760.0198 -27588.6608 307.5018 -49348.6805 -27422.5760 308.2824 619.6981 612.8159 308761.1794 16.9337 18.3538 LDB: ============= START OF LOAD BALANCING ============== 44657.3 LDB: ============== END OF LOAD BALANCING =============== 44657.3 LDB: =============== DONE WITH MIGRATION ================ 44657.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44657.6 LDB: Largest compute 754 load 0.039674 is 13.3% of average load 0.299076 LDB: Average compute 0.010265 is 3.4% of average load 0.299076 LDB: TIME 44657.6 LOAD: AVG 0.299076 MAX 0.325229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44657.6 LOAD: AVG 0.299076 MAX 0.325229 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44657.6 LOAD: AVG 0.299076 MAX 0.315265 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44657.6 LDB: =============== DONE WITH MIGRATION ================ 44657.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46213500 -99.5582 -127.074 19.2481 -127.074 209.908 -213.939 19.2481 -213.939 -3.15721 GPRESSURE: 46213500 -70.4758 -185.783 -9.74308 -116.912 349.844 -392.976 -152.317 -71.8409 -79.0147 PRESSAVG: 46213500 1.3453 73.4488 -6.31771 73.4488 25.2043 -30.6314 -6.31771 -30.6314 31.9812 GPRESSAVG: 46213500 1.52176 74.8937 -8.46319 71.0904 25.6621 -30.2366 -8.32965 -29.6144 32.6451 TIMING: 46213500 CPU: 44658.4, 0.00839632/step Wall: 44658.4, 0.00839632/step, 8.8313 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46213500 1816.4684 10339.2446 6893.8604 91.7994 -67749.8852 -586.6531 0.0000 0.0000 21987.3522 -27207.8132 310.7144 -49195.1655 -27036.2210 310.0899 35.7307 66.7844 309783.8992 19.5103 19.9430 PRESSURE: 46214000 60.2852 -65.9455 -314.634 -65.9455 -203.327 -1.20336 -314.634 -1.20336 -788.619 GPRESSURE: 46214000 -172.007 14.1605 -220.11 -173.785 -39.9011 -5.78381 -218.554 -152.905 -586.439 PRESSAVG: 46214000 -2.76819 -45.0797 29.1224 -45.0797 7.2159 -45.9652 29.1224 -45.9652 -16.4016 GPRESSAVG: 46214000 -4.43192 -42.874 30.2351 -45.6844 8.24855 -47.1298 30.6924 -44.639 -17.0939 TIMING: 46214000 CPU: 44662.6, 0.00842059/step Wall: 44662.6, 0.00842059/step, 8.85565 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46214000 1855.9601 10383.1762 6894.4795 73.2835 -67633.9559 -703.7951 0.0000 0.0000 22012.1256 -27118.7261 311.0645 -49130.8517 -26959.3050 311.0518 -310.5538 -266.1157 311188.4264 -3.9846 -4.4258 PRESSURE: 46214500 139.896 -29.2743 441.275 -29.2743 275.078 -433.706 441.275 -433.706 -456.153 GPRESSURE: 46214500 192.146 -35.7724 412.061 96.2532 237.344 -428.535 381.318 -134.766 -405.873 PRESSAVG: 46214500 -1.06006 -15.0131 -5.32684 -15.0131 6.86997 -7.59396 -5.32684 -7.59396 20.8474 GPRESSAVG: 46214500 -1.95147 -16.6237 -5.23552 -14.7456 7.28482 -4.90161 -5.53669 -5.87083 20.8826 TIMING: 46214500 CPU: 44666.8, 0.0083525/step Wall: 44666.8, 0.0083525/step, 8.78289 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46214500 1815.2666 10396.1033 6886.4484 91.7217 -67772.3291 -617.0981 0.0000 0.0000 22062.1277 -27137.7596 311.7711 -49199.8873 -26953.1496 310.5294 -13.7265 7.8721 310373.3454 8.8858 8.7386 LDB: ============= START OF LOAD BALANCING ============== 44670.7 LDB: ============== END OF LOAD BALANCING =============== 44670.7 LDB: =============== DONE WITH MIGRATION ================ 44670.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44671.1 LDB: Largest compute 94 load 0.037596 is 12.7% of average load 0.297186 LDB: Average compute 0.010207 is 3.4% of average load 0.297186 LDB: TIME 44671.1 LOAD: AVG 0.297186 MAX 0.326484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44671.1 LOAD: AVG 0.297186 MAX 0.326484 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44671.1 LOAD: AVG 0.297186 MAX 0.313416 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44671.1 LDB: =============== DONE WITH MIGRATION ================ 44671.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46215000 WRITING COORDINATES TO RESTART FILE AT STEP 46215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46215000 -331.147 -346.813 -174.905 -346.813 185.3 288.666 -174.905 288.666 36.7907 GPRESSURE: 46215000 -386.623 -286.06 -223.03 -289.625 246.067 279.115 -49.9735 127.943 64.3204 PRESSAVG: 46215000 -19.5491 33.2864 37.5651 33.2864 59.7576 2.86478 37.5651 2.86478 9.36745 GPRESSAVG: 46215000 -16.5991 34.8691 34.74 34.9022 59.295 5.25644 36.8654 1.17755 8.80875 TIMING: 46215000 CPU: 44671, 0.00844659/step Wall: 44671, 0.00844659/step, 8.88065 hours remaining, 3851.804688 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: 46215000 1840.0770 10222.0883 6877.3020 74.8710 -67518.0930 -746.5182 0.0000 0.0000 22094.3880 -27155.8849 312.2270 -49250.2729 -26986.9363 311.1496 -36.3521 -25.4118 310975.6018 16.5253 17.1682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46215000 PRESSURE: 46215500 -340.837 -21.7923 -13.4376 -21.7923 112.306 46.0851 -13.4376 46.0851 -236.286 GPRESSURE: 46215500 -320.489 0.974782 -69.6825 34.6068 168.181 -60.6553 -135.641 161.513 -255.131 PRESSAVG: 46215500 -1.05031 -48.355 24.7039 -48.355 22.2036 130.566 24.7039 130.566 12.1405 GPRESSAVG: 46215500 -0.307054 -49.1405 27.2367 -50.8525 22.3086 131.144 24.1551 131.939 12.9729 TIMING: 46215500 CPU: 44675.2, 0.00841282/step Wall: 44675.2, 0.00841282/step, 8.84398 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46215500 1850.7838 10383.8351 6902.2388 83.1575 -67851.7888 -739.8996 0.0000 0.0000 22052.3572 -27319.3160 311.6330 -49371.6732 -27148.2589 310.1895 -154.9392 -135.8129 310512.4593 11.0979 11.6582 PRESSURE: 46216000 23.4607 -191.192 -236.768 -191.192 548.405 -654.484 -236.768 -654.484 393.367 GPRESSURE: 46216000 167.574 -221.788 -262.385 -158.576 398.164 -649.438 -174.078 -414.879 383.851 PRESSAVG: 46216000 -49.8628 -15.1238 25.1266 -15.1238 -37.7042 -15.0984 25.1266 -15.0984 -1.63961 GPRESSAVG: 46216000 -50.098 -15.6774 24.7596 -14.0774 -36.8701 -15.2334 29.9023 -15.7825 0.137017 TIMING: 46216000 CPU: 44679.5, 0.00849277/step Wall: 44679.5, 0.00849277/step, 8.92684 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46216000 1877.9614 10346.0816 6888.4825 93.0747 -67896.3030 -668.5886 0.0000 0.0000 21813.7728 -27545.5187 308.2614 -49359.2915 -27379.3800 309.5774 321.7443 316.5296 309677.9837 -29.7355 -28.9437 LDB: ============= START OF LOAD BALANCING ============== 44684.3 LDB: ============== END OF LOAD BALANCING =============== 44684.3 LDB: =============== DONE WITH MIGRATION ================ 44684.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44684.6 LDB: Largest compute 1844 load 0.037832 is 12.7% of average load 0.297349 LDB: Average compute 0.010210 is 3.4% of average load 0.297349 LDB: TIME 44684.6 LOAD: AVG 0.297349 MAX 0.322365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44684.6 LOAD: AVG 0.297349 MAX 0.322365 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44684.6 LOAD: AVG 0.297349 MAX 0.31348 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44684.6 LDB: =============== DONE WITH MIGRATION ================ 44684.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46216500 331.881 -233.167 -283.893 -233.167 -36.9523 200.521 -283.893 200.521 -536.589 GPRESSURE: 46216500 406.337 -213.291 -235.359 -98.7645 0.571276 336.419 -68.6016 169.423 -567.776 PRESSAVG: 46216500 14.725 -18.24 -2.08464 -18.24 44.2324 63.7663 -2.08464 63.7663 -3.11713 GPRESSAVG: 46216500 15.0865 -18.8556 -2.06922 -17.6263 43.6328 63.5118 -2.65183 63.9029 -3.0685 TIMING: 46216500 CPU: 44683.7, 0.00852935/step Wall: 44683.7, 0.00852935/step, 8.96411 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46216500 1843.7189 10511.8474 6839.8048 81.9495 -67815.6303 -676.6830 0.0000 0.0000 21995.9477 -27219.0449 310.8358 -49214.9926 -27037.4414 310.0114 -80.5535 -53.6226 310279.5424 18.6134 18.5503 PRESSURE: 46217000 291.741 -330.835 129.542 -330.835 543.916 274.11 129.542 274.11 268.63 GPRESSURE: 46217000 261.603 -441.793 170.832 -300.462 545.826 119.437 100.545 71.0257 231.514 PRESSAVG: 46217000 -83.7645 -14.6497 113.833 -14.6497 111.848 15.9553 113.833 15.9553 9.53855 GPRESSAVG: 46217000 -83.3671 -13.5036 114.909 -15.5876 111.531 17.3045 114.548 16.8056 9.50743 TIMING: 46217000 CPU: 44688, 0.00843046/step Wall: 44688, 0.00843046/step, 8.85901 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46217000 1844.6670 10309.2403 6897.1866 69.5870 -67933.7109 -535.6925 0.0000 0.0000 21989.9793 -27358.7431 310.7515 -49348.7225 -27189.1513 310.4157 368.0959 346.3145 310617.1886 12.5406 12.5572 PRESSURE: 46217500 -119.155 -149.617 158.698 -149.617 32.0903 -30.4581 158.698 -30.4581 -21.2017 GPRESSURE: 46217500 -100.359 -55.4684 203.876 58.5502 6.14345 -76.9642 -12.2912 -103.24 41.5092 PRESSAVG: 46217500 -91.1005 -32.8468 75.5561 -32.8468 66.8573 27.055 75.5561 27.055 13.8148 GPRESSAVG: 46217500 -93.1037 -33.0264 76.338 -33.4506 68.3099 26.0774 74.1697 26.0602 13.16 TIMING: 46217500 CPU: 44692.2, 0.00848416/step Wall: 44692.2, 0.00848416/step, 8.91426 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46217500 1903.1407 10395.9797 6869.2020 88.3247 -67951.3546 -561.3326 0.0000 0.0000 21959.8133 -27296.2269 310.3252 -49256.0402 -27123.3954 310.3663 -36.0887 -17.5687 311862.0849 -3.4761 -3.8779 LDB: ============= START OF LOAD BALANCING ============== 44697.8 LDB: ============== END OF LOAD BALANCING =============== 44697.8 LDB: =============== DONE WITH MIGRATION ================ 44697.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44698.2 LDB: Largest compute 3248 load 0.038791 is 13.0% of average load 0.298697 LDB: Average compute 0.010250 is 3.4% of average load 0.298697 LDB: TIME 44698.2 LOAD: AVG 0.298697 MAX 0.327129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44698.2 LOAD: AVG 0.298697 MAX 0.327129 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44698.2 LOAD: AVG 0.298697 MAX 0.314852 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44698.2 LDB: =============== DONE WITH MIGRATION ================ 44698.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46218000 315.868 340.15 -95.5732 340.15 -183.411 -479.208 -95.5732 -479.208 227.625 GPRESSURE: 46218000 296.295 298.242 63.7632 368.274 -31.0268 -422.814 -297.318 -377.274 184.056 PRESSAVG: 46218000 -133.077 -13.0128 39.9236 -13.0128 101.653 5.29597 39.9236 5.29597 18.2008 GPRESSAVG: 46218000 -132.893 -13.1801 41.0091 -14.3406 100.066 3.42765 42.0181 5.07657 18.0194 TIMING: 46218000 CPU: 44696.4, 0.00847654/step Wall: 44696.4, 0.00847654/step, 8.90508 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46218000 1862.2363 10390.9091 6907.1334 78.4537 -68043.8084 -521.7259 0.0000 0.0000 21850.1282 -27476.6735 308.7752 -49326.8017 -27307.2612 309.5065 120.0272 149.7747 310193.1283 -4.4076 -4.9357 PRESSURE: 46218500 622.329 139.834 43.3785 139.834 1180.82 -389.982 43.3785 -389.982 314.459 GPRESSURE: 46218500 667.995 -58.4292 52.0424 -54.9469 975.654 -468.63 -122.185 -477.271 402.908 PRESSAVG: 46218500 -68.2979 34.1925 -16.0878 34.1925 -16.7946 -53.2408 -16.0878 -53.2408 23.6034 GPRESSAVG: 46218500 -67.3978 35.5267 -15.6126 33.0441 -16.4343 -54.6404 -12.1915 -55.1629 25.1242 TIMING: 46218500 CPU: 44700.6, 0.00835551/step Wall: 44700.6, 0.0083555/step, 8.77676 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46218500 1875.6562 10382.9636 6905.4228 82.2928 -67910.4814 -512.2208 0.0000 0.0000 21898.2834 -27278.0834 309.4557 -49176.3668 -27108.1747 310.1132 705.8679 682.1856 310335.8586 -20.4964 -19.5693 PRESSURE: 46219000 126.602 -170.422 286.711 -170.422 312.218 -339.871 286.711 -339.871 121.36 GPRESSURE: 46219000 -32.6262 -292.101 129.626 -164.949 378.807 -394.352 80.9656 -103.911 259.646 PRESSAVG: 46219000 -101.309 -29.2616 2.50497 -29.2616 113.549 -27.3106 2.50497 -27.3106 -9.93628 GPRESSAVG: 46219000 -102.971 -29.6355 2.14013 -26.5571 112.188 -27.1853 2.02036 -28.8051 -9.06041 TIMING: 46219000 CPU: 44704.8, 0.00839792/step Wall: 44704.8, 0.00839793/step, 8.82015 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46219000 1876.4427 10339.7825 6858.8617 86.9036 -67678.5512 -730.5978 0.0000 0.0000 22038.1446 -27209.0139 311.4321 -49247.1585 -27027.0530 311.2364 186.7266 201.9421 310300.5844 0.7680 0.0524 PRESSURE: 46219500 6.54683 58.946 71.1701 58.946 -424.912 165.497 71.1701 165.497 -393.897 GPRESSURE: 46219500 38.0249 131.322 17.0328 249.57 -459.313 11.0014 324.56 80.6168 -394.193 PRESSAVG: 46219500 -60.6374 -17.3693 58.6748 -17.3693 53.2611 -2.04224 58.6748 -2.04224 -6.16876 GPRESSAVG: 46219500 -61.2007 -19.6724 58.0935 -15.2423 53.9737 -2.95823 60.355 -1.43246 -6.56832 TIMING: 46219500 CPU: 44709, 0.00843307/step Wall: 44709, 0.00843307/step, 8.85589 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46219500 1900.8746 10284.5916 6852.6765 86.0278 -67726.1251 -532.0268 0.0000 0.0000 21922.7002 -27211.2812 309.8007 -49133.9813 -27044.5795 309.9685 -270.7538 -271.8269 311309.2833 -4.5150 -4.5984 LDB: ============= START OF LOAD BALANCING ============== 44711.3 LDB: ============== END OF LOAD BALANCING =============== 44711.3 LDB: =============== DONE WITH MIGRATION ================ 44711.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44711.6 LDB: Largest compute 1844 load 0.037776 is 12.7% of average load 0.297976 LDB: Average compute 0.010206 is 3.4% of average load 0.297976 LDB: TIME 44711.6 LOAD: AVG 0.297976 MAX 0.318599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44711.6 LOAD: AVG 0.297976 MAX 0.318599 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44711.6 LOAD: AVG 0.297976 MAX 0.313925 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44711.6 LDB: =============== DONE WITH MIGRATION ================ 44711.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46220000 WRITING COORDINATES TO RESTART FILE AT STEP 46220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46220000 -282.43 173.858 37.98 173.858 -204.761 262.132 37.98 262.132 211.126 GPRESSURE: 46220000 -329.037 246.462 7.69883 164.163 53.1241 252.467 -117.861 128.995 134.625 PRESSAVG: 46220000 -55.59 26.1596 10.6717 26.1596 90.4307 -30.4123 10.6717 -30.4123 -39.7543 GPRESSAVG: 46220000 -55.6204 27.9986 10.5703 25.6856 90.1724 -30.3785 9.34028 -30.3283 -37.7507 TIMING: 46220000 CPU: 44713.3, 0.00845968/step Wall: 44713.3, 0.00845968/step, 8.88266 hours remaining, 3851.804688 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: 46220000 1893.2031 10364.0519 6827.0417 89.9726 -67666.5987 -774.8529 0.0000 0.0000 21992.2642 -27274.9181 310.7838 -49267.1823 -27098.7344 311.1840 -92.0219 -47.0961 309381.4242 -1.6379 -1.0662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46220000 PRESSURE: 46220500 -353.361 -378.932 360.818 -378.932 69.1115 246.449 360.818 246.449 -403.09 GPRESSURE: 46220500 -339.254 -343.987 272.097 -171.363 40.3989 143.77 546.354 311.998 -350.896 PRESSAVG: 46220500 -75.0602 -17.3259 25.4685 -17.3259 89.3451 -19.9124 25.4685 -19.9124 -31.3032 GPRESSAVG: 46220500 -75.4315 -14.934 26.3378 -18.0418 90.0329 -21.252 26.0938 -17.6386 -31.5893 TIMING: 46220500 CPU: 44717.5, 0.0084535/step Wall: 44717.5, 0.0084535/step, 8.875 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46220500 1900.9085 10393.7043 6897.0132 84.5325 -67499.2318 -822.8695 0.0000 0.0000 21848.8334 -27197.1094 308.7569 -49045.9428 -27027.2861 310.9041 -229.1135 -216.5837 309943.1409 -5.6728 -5.6626 PRESSURE: 46221000 -135.006 324.625 -79.3857 324.625 188.771 3.39432 -79.3857 3.39432 241.217 GPRESSURE: 46221000 -137.448 409.413 -221.072 392.907 272.524 -131.633 -189.113 -22.7317 161.911 PRESSAVG: 46221000 -181.869 20.7482 20.3596 20.7482 91.6381 -15.8458 20.3596 -15.8458 11.5051 GPRESSAVG: 46221000 -182.751 21.1376 20.9993 19.9647 93.2429 -16.9542 19.6683 -16.3137 9.87491 TIMING: 46221000 CPU: 44721.7, 0.00848132/step Wall: 44721.7, 0.00848132/step, 8.90303 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46221000 1890.9480 10405.9981 6777.5799 84.8959 -67768.6373 -541.0826 0.0000 0.0000 22122.9657 -27027.3324 312.6308 -49150.2980 -26858.6661 310.1000 98.3272 98.9957 311559.3393 -26.2420 -26.5444 LDB: ============= START OF LOAD BALANCING ============== 44724.8 LDB: ============== END OF LOAD BALANCING =============== 44724.8 LDB: =============== DONE WITH MIGRATION ================ 44724.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44725.1 LDB: Largest compute 1844 load 0.038295 is 12.9% of average load 0.297497 LDB: Average compute 0.010236 is 3.4% of average load 0.297497 LDB: TIME 44725.1 LOAD: AVG 0.297497 MAX 0.321368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44725.1 LOAD: AVG 0.297497 MAX 0.321368 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44725.1 LOAD: AVG 0.297497 MAX 0.313204 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44725.2 LDB: =============== DONE WITH MIGRATION ================ 44725.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46221500 -835.126 45.3385 104.44 45.3385 -846.367 -85.6093 104.44 -85.6093 -286.25 GPRESSURE: 46221500 -689.665 171.619 66.043 50.2979 -774.998 -126.478 33.8989 50.7602 -430.327 PRESSAVG: 46221500 -40.8258 86.2019 87.2377 86.2019 51.2458 -52.5671 87.2377 -52.5671 -21.8495 GPRESSAVG: 46221500 -41.9317 88.1563 86.2023 86.7922 51.3557 -53.1644 85.395 -51.9015 -21.2668 TIMING: 46221500 CPU: 44726, 0.00845107/step Wall: 44726, 0.00845107/step, 8.87011 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46221500 1878.4715 10205.3667 6821.5379 84.1226 -67486.3791 -897.9973 0.0000 0.0000 22087.1128 -27307.7650 312.1241 -49394.8778 -27118.0039 310.8581 -655.9141 -631.6635 310200.6331 -3.8098 -3.9476 PRESSURE: 46222000 -1226.81 -262.592 -307.777 -262.592 -181.321 145.333 -307.777 145.333 -20.3161 GPRESSURE: 46222000 -1179.22 -127.484 -340.955 92.8471 -203.407 225.488 -269.019 88.6994 71.0924 PRESSAVG: 46222000 14.6461 55.5272 116.362 55.5272 15.3563 33.4336 116.362 33.4336 -4.47519 GPRESSAVG: 46222000 14.7388 57.2008 116.599 55.6795 14.4598 36.3491 117.789 33.9022 -4.81313 TIMING: 46222000 CPU: 44730.2, 0.00843618/step Wall: 44730.2, 0.00843618/step, 8.8533 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46222000 1857.6348 10253.6759 6811.5158 80.3518 -67639.5674 -893.2055 0.0000 0.0000 22049.0119 -27480.5826 311.5857 -49529.5945 -27300.9289 310.0637 -476.1504 -437.1785 310150.2066 8.5091 8.1285 PRESSURE: 46222500 162.675 74.9486 -440.313 74.9486 -317.002 78.1711 -440.313 78.1711 -629.9 GPRESSURE: 46222500 240.865 134.511 -383.058 48.8585 -432.896 46.2224 110.843 63.6976 -591.586 PRESSAVG: 46222500 -3.85959 58.3802 76.145 58.3802 32.5413 31.8871 76.145 31.8871 10.02 GPRESSAVG: 46222500 -4.31558 57.363 76.1363 55.0533 33.0273 31.6267 75.6499 31.077 10.9262 TIMING: 46222500 CPU: 44734.4, 0.0084272/step Wall: 44734.4, 0.0084272/step, 8.84271 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46222500 1887.4463 10394.7577 6814.7796 84.1273 -68167.4290 -531.0875 0.0000 0.0000 22012.2131 -27505.1925 311.0657 -49517.4056 -27329.0614 310.1647 -261.4089 -261.2059 308613.6863 12.9006 13.2126 LDB: ============= START OF LOAD BALANCING ============== 44738.3 LDB: ============== END OF LOAD BALANCING =============== 44738.3 LDB: =============== DONE WITH MIGRATION ================ 44738.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44738.6 LDB: Largest compute 952 load 0.038387 is 12.8% of average load 0.298964 LDB: Average compute 0.010251 is 3.4% of average load 0.298964 LDB: TIME 44738.6 LOAD: AVG 0.298964 MAX 0.323298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44738.6 LOAD: AVG 0.298964 MAX 0.323298 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44738.6 LOAD: AVG 0.298964 MAX 0.315017 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44738.6 LDB: =============== DONE WITH MIGRATION ================ 44738.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46223000 628.22 86.3453 440.411 86.3453 -43.9287 32.4724 440.411 32.4724 -30.8902 GPRESSURE: 46223000 663.807 41.28 283.597 -1.19748 -86.0788 18.3353 305.486 172.248 -59.014 PRESSAVG: 46223000 9.9013 13.76 -2.82692 13.76 29.5972 -62.8645 -2.82692 -62.8645 -37.5571 GPRESSAVG: 46223000 10.267 15.3816 -3.03398 14.8141 29.8331 -63.1471 -3.02986 -63.1392 -37.8751 TIMING: 46223000 CPU: 44738.6, 0.00842438/step Wall: 44738.6, 0.00842438/step, 8.83858 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46223000 1927.7260 10364.1611 6838.2547 69.9011 -67717.9629 -843.3096 0.0000 0.0000 21793.3165 -27567.9131 307.9724 -49361.2296 -27397.3378 309.1084 184.4671 172.9048 308616.9306 0.6471 0.7417 PRESSURE: 46223500 -356.532 -18.4068 61.5197 -18.4068 -30.5452 440.742 61.5197 440.742 -606.183 GPRESSURE: 46223500 -291.988 -141.283 -17.4977 43.2586 2.34558 411.877 277.53 643.837 -589.804 PRESSAVG: 46223500 -18.8015 -33.7927 -18.9657 -33.7927 38.4651 -16.3577 -18.9657 -16.3577 14.4691 GPRESSAVG: 46223500 -19.5163 -33.4497 -17.934 -31.143 40.0339 -15.9668 -15.8888 -15.0224 15.181 TIMING: 46223500 CPU: 44742.8, 0.00842838/step Wall: 44742.8, 0.00842838/step, 8.84161 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46223500 1911.8540 10404.4966 6861.5539 73.9664 -67733.1611 -690.7850 0.0000 0.0000 22011.3305 -27160.7447 311.0532 -49172.0752 -26982.4732 310.8199 -331.0868 -293.1487 309260.7218 11.3776 11.8995 PRESSURE: 46224000 33.2109 34.549 272.392 34.549 269.797 -108.237 272.392 -108.237 379.625 GPRESSURE: 46224000 47.8603 33.9626 316.187 -231.819 327.972 -189.22 94.3105 -117.42 335.746 PRESSAVG: 46224000 49.1229 -17.8332 -10.2636 -17.8332 19.258 -48.9682 -10.2636 -48.9682 37.9538 GPRESSAVG: 46224000 48.112 -17.5625 -9.96863 -19.4194 18.1275 -49.4842 -10.1975 -49.6858 38.0368 TIMING: 46224000 CPU: 44747, 0.00837743/step Wall: 44747, 0.00837743/step, 8.78699 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46224000 1858.3562 10412.5032 6829.1679 80.9616 -67612.8293 -807.0486 0.0000 0.0000 21974.4957 -27264.3933 310.5327 -49238.8890 -27092.5417 310.7714 227.5440 237.1926 309110.0533 35.4449 34.7588 LDB: ============= START OF LOAD BALANCING ============== 44751.7 LDB: ============== END OF LOAD BALANCING =============== 44751.7 LDB: =============== DONE WITH MIGRATION ================ 44751.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44752.1 LDB: Largest compute 140 load 0.038809 is 13.0% of average load 0.297674 LDB: Average compute 0.010237 is 3.4% of average load 0.297674 LDB: TIME 44752.1 LOAD: AVG 0.297674 MAX 0.320605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44752.1 LOAD: AVG 0.297674 MAX 0.320605 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44752.1 LOAD: AVG 0.297674 MAX 0.313908 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44752.1 LDB: =============== DONE WITH MIGRATION ================ 44752.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46224500 -468.922 -2.94435 -436.729 -2.94435 -110.38 353.839 -436.729 353.839 174.782 GPRESSURE: 46224500 -452.874 -68.4804 -422.948 67.7068 -119.434 550.584 -298.128 356.977 248.329 PRESSAVG: 46224500 -29.2249 -59.5795 -12.3515 -59.5795 14.6711 -73.8317 -12.3515 -73.8317 -13.1868 GPRESSAVG: 46224500 -28.8458 -59.8756 -11.1462 -57.5839 14.8787 -73.5056 -13.2974 -75.9697 -15.3426 TIMING: 46224500 CPU: 44751.2, 0.00840561/step Wall: 44751.2, 0.00840561/step, 8.81538 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46224500 1939.5885 10452.5416 6861.9999 64.4223 -68038.2479 -516.2128 0.0000 0.0000 21817.0924 -27418.8159 308.3083 -49235.9084 -27258.5986 310.2827 -134.8399 -107.9928 309228.7215 -9.2469 -9.7699 WRITING COORDINATES TO DCD FILE AT STEP 46225000 WRITING COORDINATES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46225000 -21.1717 230.043 -101.983 230.043 -63.6342 -147.153 -101.983 -147.153 -150.892 GPRESSURE: 46225000 -188.771 127.295 -58.5808 153.453 73.0181 -58.4321 -174.871 -123.71 -33.8121 PRESSAVG: 46225000 -50.0191 12.9509 -55.2519 12.9509 22.2578 10.5546 -55.2519 10.5546 -0.816955 GPRESSAVG: 46225000 -50.4495 12.1548 -56.054 11.7857 23.1593 11.3541 -55.9694 8.22603 0.184958 TIMING: 46225000 CPU: 44755.4, 0.00837957/step Wall: 44755.4, 0.00837957/step, 8.78691 hours remaining, 3851.804688 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: 46225000 1858.9647 10302.4797 6766.4096 84.4558 -67686.7791 -844.0300 0.0000 0.0000 21587.2965 -27931.2028 305.0610 -49518.4993 -27759.0768 308.6033 -78.5660 -49.8551 310171.5874 -9.5261 -9.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46225000 PRESSURE: 46225500 -467.384 243.195 152.56 243.195 -380.429 259.784 152.56 259.784 -197.641 GPRESSURE: 46225500 -311.199 120.175 179.269 93.6447 -412.161 227.743 127.13 366.379 -315.817 PRESSAVG: 46225500 15.3621 -1.12733 -22.0755 -1.12733 73.0369 -1.59435 -22.0755 -1.59435 18.0807 GPRESSAVG: 46225500 13.4923 -2.13927 -20.5141 -1.20254 72.6264 -0.347415 -19.1145 0.585038 17.776 TIMING: 46225500 CPU: 44759.6, 0.00837257/step Wall: 44759.6, 0.00837257/step, 8.77841 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46225500 1812.9948 10303.6934 6813.8768 97.8105 -67635.8087 -939.6630 0.0000 0.0000 21868.0745 -27679.0217 309.0288 -49547.0962 -27506.0560 307.5273 -348.4846 -346.3923 310130.1939 35.4933 34.6315 LDB: ============= START OF LOAD BALANCING ============== 44765.2 LDB: ============== END OF LOAD BALANCING =============== 44765.2 LDB: =============== DONE WITH MIGRATION ================ 44765.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44765.5 LDB: Largest compute 1114 load 0.039697 is 13.3% of average load 0.297907 LDB: Average compute 0.010240 is 3.4% of average load 0.297907 LDB: TIME 44765.5 LOAD: AVG 0.297907 MAX 0.316785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44765.5 LOAD: AVG 0.297907 MAX 0.316785 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44765.5 LOAD: AVG 0.297907 MAX 0.312741 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44765.5 LDB: =============== DONE WITH MIGRATION ================ 44765.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46226000 -238.143 132.885 -125.749 132.885 41.2644 -170.224 -125.749 -170.224 354.689 GPRESSURE: 46226000 -373.674 24.7954 -177.1 -11.5637 -5.51763 -277.061 -132.809 -36.5624 522.187 PRESSAVG: 46226000 -20.0515 -29.5622 -1.2862 -29.5622 50.7873 -31.0131 -1.2862 -31.0131 2.38188 GPRESSAVG: 46226000 -22.0011 -27.7314 -1.01247 -26.6234 49.6992 -31.1043 -0.0255874 -30.7029 4.11861 TIMING: 46226000 CPU: 44763.8, 0.00837468/step Wall: 44763.8, 0.00837468/step, 8.77946 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46226000 1774.2615 10328.1060 6809.6540 83.1888 -67841.9483 -502.3775 0.0000 0.0000 21806.5457 -27542.5698 308.1593 -49349.1155 -27373.6985 308.5361 52.6033 47.6653 309592.9359 11.0392 10.6056 PRESSURE: 46226500 27.514 6.47869 151.483 6.47869 -146.974 358.42 151.483 358.42 -102.368 GPRESSURE: 46226500 36.9345 -177.018 332.288 237.672 -107.367 449.386 15.394 351.787 -96.5207 PRESSAVG: 46226500 -84.0783 29.5925 11.0656 29.5925 41.0832 23.3332 11.0656 23.3332 -2.56339 GPRESSAVG: 46226500 -83.3251 30.7153 11.9936 27.4349 40.9852 22.572 9.35141 23.111 -2.82327 TIMING: 46226500 CPU: 44768, 0.00839782/step Wall: 44768, 0.00839782/step, 8.80255 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46226500 1901.8967 10327.1296 6815.7198 79.5376 -67961.4707 -619.7243 0.0000 0.0000 22133.8968 -27323.0145 312.7853 -49456.9113 -27148.4379 309.5962 -73.9427 -55.6512 310400.9149 -15.1861 -15.0544 PRESSURE: 46227000 -326.099 216.286 -271.781 216.286 527.18 55.3496 -271.781 55.3496 -55.1652 GPRESSURE: 46227000 -295.904 303.749 -281.481 119.881 458.085 22.2756 -310.964 126.76 29.3611 PRESSAVG: 46227000 -4.42874 47.7103 61.3299 47.7103 36.4145 -20.9958 61.3299 -20.9958 13.5849 GPRESSAVG: 46227000 -4.49946 47.3019 60.3421 45.32 35.0879 -20.0126 61.843 -20.9074 13.1505 TIMING: 46227000 CPU: 44772.2, 0.00837508/step Wall: 44772.2, 0.00837508/step, 8.77755 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46227000 1856.7720 10497.9416 6871.2170 81.4130 -67965.2878 -537.7569 0.0000 0.0000 21978.4011 -27217.2999 310.5879 -49195.7011 -27045.8462 310.6814 48.6388 63.8474 310627.8568 15.1902 14.5796 PRESSURE: 46227500 -168.325 310.589 153.506 310.589 -157.951 -317.725 153.506 -317.725 -836.853 GPRESSURE: 46227500 -168.274 239.667 18.5331 153.675 -153.953 -342.364 234.134 -341.719 -801.645 PRESSAVG: 46227500 -89.0219 41.5787 70.8144 41.5787 60.8117 -41.2259 70.8144 -41.2259 -30.0488 GPRESSAVG: 46227500 -87.6376 41.5626 71.6325 40.5461 61.5899 -40.9783 71.2478 -42.3243 -30.1353 TIMING: 46227500 CPU: 44776.3, 0.00834721/step Wall: 44776.3, 0.00834721/step, 8.74718 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46227500 1904.2027 10383.0304 6861.2428 97.5391 -67314.0275 -928.2670 0.0000 0.0000 22099.5592 -26896.7202 312.3000 -48996.2794 -26713.9687 312.1229 -387.7098 -374.6240 312263.4390 -19.4197 -18.7276 LDB: ============= START OF LOAD BALANCING ============== 44778.6 LDB: ============== END OF LOAD BALANCING =============== 44778.6 LDB: =============== DONE WITH MIGRATION ================ 44778.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44778.9 LDB: Largest compute 1114 load 0.039699 is 13.4% of average load 0.297308 LDB: Average compute 0.010172 is 3.4% of average load 0.297308 LDB: TIME 44778.9 LOAD: AVG 0.297308 MAX 0.317901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44778.9 LOAD: AVG 0.297308 MAX 0.317901 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44778.9 LOAD: AVG 0.297308 MAX 0.313606 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44778.9 LDB: =============== DONE WITH MIGRATION ================ 44778.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46228000 -639.179 -126.545 121.952 -126.545 59.9887 179.938 121.952 179.938 -136.279 GPRESSURE: 46228000 -624.92 53.1052 212.056 -89.7506 -9.10368 219.531 196.908 -10.8287 46.8686 PRESSAVG: 46228000 -44.1397 15.7 52.3339 15.7 37.5555 51.3592 52.3339 51.3592 16.9151 GPRESSAVG: 46228000 -43.4853 16.7794 53.7997 14.7646 37.303 50.0419 50.4225 52.6798 17.5324 TIMING: 46228000 CPU: 44780.6, 0.00844396/step Wall: 44780.6, 0.00844396/step, 8.84739 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46228000 1912.7244 10417.7412 6829.2318 74.4674 -67367.3395 -828.8644 0.0000 0.0000 21909.7497 -27052.2894 309.6177 -48962.0391 -26883.3627 312.8406 -238.4895 -195.7183 310518.7689 3.4436 3.7834 PRESSURE: 46228500 -607.999 -150.077 859.985 -150.077 -548.689 -83.7697 859.985 -83.7697 -94.6547 GPRESSURE: 46228500 -501.188 -114.745 888.051 3.41798 -566.21 -180.787 746.731 -97.9068 -157.57 PRESSAVG: 46228500 -90.6257 72.1799 56.1173 72.1799 35.6055 63.9048 56.1173 63.9048 7.3585 GPRESSAVG: 46228500 -92.3277 69.6123 57.3186 74.1845 36.4493 65.0599 54.8628 62.5013 5.62667 TIMING: 46228500 CPU: 44784.8, 0.00840713/step Wall: 44784.8, 0.00840713/step, 8.80764 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46228500 1884.4467 10417.0282 6834.5412 79.2568 -67565.2409 -826.4028 0.0000 0.0000 21990.6934 -27185.6774 310.7616 -49176.3708 -27016.4466 311.0348 -417.1143 -408.3226 311585.5309 -15.8873 -16.7506 PRESSURE: 46229000 425.171 178.308 81.6378 178.308 489.865 6.89104 81.6378 6.89104 -202.079 GPRESSURE: 46229000 458.734 221.086 -109.803 221.302 521.045 -26.5399 38.5884 116.928 -237.363 PRESSAVG: 46229000 -53.7632 64.8734 -46.8152 64.8734 43.5393 -19.4201 -46.8152 -19.4201 0.620876 GPRESSAVG: 46229000 -55.0505 65.3622 -47.3243 62.9685 45.0199 -19.6313 -46.0034 -20.3564 0.997737 TIMING: 46229000 CPU: 44788.9, 0.00836939/step Wall: 44788.9, 0.00836939/step, 8.76693 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46229000 1869.0240 10492.0413 6873.4320 76.3700 -67838.4392 -619.8900 0.0000 0.0000 21897.7765 -27249.6855 309.4485 -49147.4620 -27081.9077 310.3944 237.6521 247.4722 310604.6175 -3.2010 -3.0110 LDB: ============= START OF LOAD BALANCING ============== 44792 LDB: ============== END OF LOAD BALANCING =============== 44792 LDB: =============== DONE WITH MIGRATION ================ 44792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44792.3 LDB: Largest compute 1074 load 0.038109 is 12.8% of average load 0.297688 LDB: Average compute 0.010245 is 3.4% of average load 0.297688 LDB: TIME 44792.4 LOAD: AVG 0.297688 MAX 0.32605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44792.4 LOAD: AVG 0.297688 MAX 0.32605 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44792.4 LOAD: AVG 0.297688 MAX 0.313378 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44792.4 LDB: =============== DONE WITH MIGRATION ================ 44792.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46229500 677.535 -273.696 -176.848 -273.696 763.33 -59.5307 -176.848 -59.5307 239.134 GPRESSURE: 46229500 599.124 -182.214 -114.794 5.88987 758.221 125.06 -161.031 -11.1686 324.735 PRESSAVG: 46229500 -9.26434 31.8009 -15.167 31.8009 3.18491 5.46738 -15.167 5.46738 34.5372 GPRESSAVG: 46229500 -8.84484 33.616 -14.3329 32.2657 2.84997 5.34025 -15.4114 6.0221 34.0082 TIMING: 46229500 CPU: 44793.1, 0.00841055/step Wall: 44793.1, 0.00841055/step, 8.80888 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46229500 1804.4250 10405.4788 6861.1633 78.2061 -68006.3277 -588.3813 0.0000 0.0000 22156.5350 -27288.9008 313.1052 -49445.4359 -27106.5043 310.7359 559.9997 560.6934 310022.8170 9.4859 9.3378 WRITING COORDINATES TO DCD FILE AT STEP 46230000 WRITING COORDINATES TO RESTART FILE AT STEP 46230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46230000 -231.122 -260.664 288.175 -260.664 -401.904 -191.216 288.175 -191.216 539.356 GPRESSURE: 46230000 -119.816 -62.8846 200.403 -274.612 -419.422 -226.532 81.2841 -203.205 500.819 PRESSAVG: 46230000 72.7803 -19.4308 21.4908 -19.4308 -75.0175 -7.6379 21.4908 -7.6379 -10.0017 GPRESSAVG: 46230000 71.0267 -20.0738 19.7718 -18.8302 -73.7925 -6.23918 22.6971 -6.36324 -10.3247 TIMING: 46230000 CPU: 44797.4, 0.00846817/step Wall: 44797.4, 0.00846817/step, 8.86805 hours remaining, 3851.804688 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: 46230000 1915.9623 10389.2030 6875.8370 85.6408 -67890.3769 -615.7112 0.0000 0.0000 22040.8721 -27198.5728 311.4707 -49239.4449 -27024.9840 310.1215 -31.2231 -12.8062 310207.9152 -4.0796 -4.3635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46230000 PRESSURE: 46230500 -4.14892 -221.472 432.407 -221.472 -345.497 -76.7008 432.407 -76.7008 -100.67 GPRESSURE: 46230500 -225.531 -235.138 498.727 -41.2384 -28.9578 -57.374 433.259 -193.906 -114.147 PRESSAVG: 46230500 22.7768 -26.1732 3.82663 -26.1732 28.6859 2.94453 3.82663 2.94453 51.0653 GPRESSAVG: 46230500 24.2028 -27.1464 4.17794 -27.3677 29.0084 3.1163 2.46841 4.79587 49.8572 TIMING: 46230500 CPU: 44801.6, 0.00841084/step Wall: 44801.6, 0.00841084/step, 8.80685 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46230500 1898.6631 10410.3114 6826.5088 70.3153 -67721.7077 -666.7091 0.0000 0.0000 21940.6253 -27241.9929 310.0541 -49182.6182 -27066.8253 311.1292 -150.1054 -122.8788 309994.4179 34.1760 34.3561 LDB: ============= START OF LOAD BALANCING ============== 44805.5 LDB: ============== END OF LOAD BALANCING =============== 44805.5 LDB: =============== DONE WITH MIGRATION ================ 44805.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44805.8 LDB: Largest compute 1646 load 0.038483 is 12.9% of average load 0.298266 LDB: Average compute 0.010242 is 3.4% of average load 0.298266 LDB: TIME 44805.8 LOAD: AVG 0.298266 MAX 0.319922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44805.8 LOAD: AVG 0.298266 MAX 0.319922 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44805.8 LOAD: AVG 0.298266 MAX 0.314608 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44805.8 LDB: =============== DONE WITH MIGRATION ================ 44805.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46231000 235.616 -91.548 -248.783 -91.548 -262.703 -126.892 -248.783 -126.892 -324.975 GPRESSURE: 46231000 292.725 111.148 -234.999 -208.67 -190.718 43.7101 -158.592 45.3905 -415.884 PRESSAVG: 46231000 -11.1573 -5.08669 -7.12387 -5.08669 -34.889 -58.5925 -7.12387 -58.5925 -32.0266 GPRESSAVG: 46231000 -12.8794 -6.28104 -4.19946 -6.5924 -36.5919 -59.6694 -5.34101 -60.1982 -32.8723 TIMING: 46231000 CPU: 44805.8, 0.0084091/step Wall: 44805.8, 0.0084091/step, 8.80387 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46231000 1894.6213 10341.6150 6885.6277 99.1804 -67985.3265 -598.9291 0.0000 0.0000 21954.0990 -27409.1122 310.2445 -49363.2112 -27235.3506 310.5865 -117.3541 -104.6256 309884.0976 -26.0243 -27.4479 PRESSURE: 46231500 -78.5857 173.773 -100.509 173.773 -248.786 -25.6603 -100.509 -25.6603 -119.264 GPRESSURE: 46231500 70.5495 33.8334 -163.152 152.61 -302.544 82.0898 14.8897 -102.782 -202.098 PRESSAVG: 46231500 -31.6751 -15.113 -50.2547 -15.113 -45.7258 18.4025 -50.2547 18.4025 3.42434 GPRESSAVG: 46231500 -29.2932 -13.8617 -51.8617 -16.0287 -45.1062 19.9699 -51.2808 18.0049 3.01942 TIMING: 46231500 CPU: 44810, 0.00834788/step Wall: 44810, 0.00834788/step, 8.73861 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46231500 1871.0816 10298.7569 6857.0569 78.8564 -67921.6796 -542.0210 0.0000 0.0000 21948.4506 -27409.4981 310.1646 -49357.9487 -27238.2374 309.2718 -148.8784 -144.6973 311080.6092 -24.6589 -23.7933 PRESSURE: 46232000 -257.849 -323.96 140.296 -323.96 52.8148 94.8871 140.296 94.8871 -109.372 GPRESSURE: 46232000 -204.116 -428.909 102.227 -308.087 -109.714 -96.0558 151.632 -137.923 -28.7149 PRESSAVG: 46232000 14.8043 15.0593 -14.4522 15.0593 -6.21544 57.9984 -14.4522 57.9984 -18.8521 GPRESSAVG: 46232000 13.3805 14.5114 -12.5034 16.2527 -6.54109 58.4101 -18.0301 58.9152 -17.3341 TIMING: 46232000 CPU: 44814.2, 0.00838474/step Wall: 44814.2, 0.00838474/step, 8.77603 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46232000 1855.5268 10315.5172 6863.7870 85.4288 -67890.7790 -785.8662 0.0000 0.0000 21951.9796 -27604.4059 310.2145 -49556.3854 -27433.6355 309.7234 -104.8023 -114.1817 309303.9483 -3.4211 -3.4983 LDB: ============= START OF LOAD BALANCING ============== 44818.9 LDB: ============== END OF LOAD BALANCING =============== 44818.9 LDB: =============== DONE WITH MIGRATION ================ 44818.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44819.3 LDB: Largest compute 1074 load 0.038073 is 12.8% of average load 0.297997 LDB: Average compute 0.010250 is 3.4% of average load 0.297997 LDB: TIME 44819.3 LOAD: AVG 0.297997 MAX 0.316759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44819.3 LOAD: AVG 0.297997 MAX 0.316759 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44819.3 LOAD: AVG 0.297997 MAX 0.314299 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44819.3 LDB: =============== DONE WITH MIGRATION ================ 44819.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46232500 366.965 332.301 224.008 332.301 409.523 65.505 224.008 65.505 417.34 GPRESSURE: 46232500 387.016 177.938 100.8 397.166 325.582 200.554 279.894 13.4514 540.478 PRESSAVG: 46232500 -48.2033 33.381 12.4914 33.381 -42.4242 -14.7142 12.4914 -14.7142 -16.7617 GPRESSAVG: 46232500 -49.4268 31.432 11.2608 34.752 -40.9676 -15.1703 13.1571 -11.6588 -15.9485 TIMING: 46232500 CPU: 44818.4, 0.00846622/step Wall: 44818.4, 0.00846622/step, 8.86013 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46232500 1875.7922 10386.1476 6898.5607 85.5042 -68230.1046 -301.0230 0.0000 0.0000 21985.7515 -27299.3716 310.6918 -49285.1230 -27130.7123 309.2280 397.9427 417.6919 308955.2827 -35.7964 -35.4477 PRESSURE: 46233000 -91.5382 -3.26762 -343.29 -3.26762 643.646 -93.4897 -343.29 -93.4897 -261.774 GPRESSURE: 46233000 0.434162 -117.177 -315.578 9.50558 499.121 10.9976 -198.961 102.188 -133.748 PRESSAVG: 46233000 9.43122 -43.1886 3.59552 -43.1886 -14.1746 40.4088 3.59552 40.4088 29.4151 GPRESSAVG: 46233000 9.15237 -41.8211 4.607 -45.1835 -15.6705 41.6551 4.45754 41.4746 29.4246 TIMING: 46233000 CPU: 44822.6, 0.00843935/step Wall: 44822.6, 0.00843935/step, 8.83084 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46233000 1906.8412 10431.9120 6860.9257 63.5506 -67795.8106 -706.9477 0.0000 0.0000 21943.0700 -27296.4587 310.0886 -49239.5287 -27130.3181 311.3875 96.7781 121.9357 309195.1250 8.2239 7.6355 PRESSURE: 46233500 156.421 130.6 -98.8754 130.6 39.9854 -81.4408 -98.8754 -81.4408 180.686 GPRESSURE: 46233500 371.392 141.521 -170.111 -16.5759 -50.8406 -32.3304 -109.339 127.03 143.679 PRESSAVG: 46233500 -91.8975 -54.9609 7.28562 -54.9609 20.1496 -31.0586 7.28562 -31.0586 12.6253 GPRESSAVG: 46233500 -91.4473 -55.9509 9.28678 -54.2944 22.3013 -31.7523 8.17912 -29.8459 12.7294 TIMING: 46233500 CPU: 44826.8, 0.00834543/step Wall: 44826.8, 0.00834543/step, 8.7314 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46233500 1848.8028 10320.1763 6825.7910 99.0687 -67967.9214 -473.3653 0.0000 0.0000 21872.9567 -27474.4912 309.0978 -49347.4479 -27303.8298 310.6576 125.6975 154.7434 309361.0467 -19.7075 -18.8055 LDB: ============= START OF LOAD BALANCING ============== 44832.4 LDB: ============== END OF LOAD BALANCING =============== 44832.4 LDB: =============== DONE WITH MIGRATION ================ 44832.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44832.7 LDB: Largest compute 1444 load 0.038576 is 12.9% of average load 0.298783 LDB: Average compute 0.010264 is 3.4% of average load 0.298783 LDB: TIME 44832.7 LOAD: AVG 0.298783 MAX 0.317035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44832.7 LOAD: AVG 0.298783 MAX 0.317035 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44832.7 LOAD: AVG 0.298783 MAX 0.31487 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44832.7 LDB: =============== DONE WITH MIGRATION ================ 44832.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46234000 -160.971 107.361 162.11 107.361 -46.7519 297.906 162.11 297.906 390.186 GPRESSURE: 46234000 -155.1 -34.5058 -55.4914 202.72 -22.3826 181.029 278.494 386.179 413.39 PRESSAVG: 46234000 28.0987 -18.0401 -18.8114 -18.0401 -11.3576 1.45103 -18.8114 1.45103 11.8421 GPRESSAVG: 46234000 28.852 -17.9913 -19.7615 -17.2374 -9.63981 2.17719 -17.6474 1.91315 10.3927 TIMING: 46234000 CPU: 44831, 0.00838722/step Wall: 44831, 0.00838722/step, 8.77397 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46234000 1793.1834 10312.2768 6899.4663 91.2421 -67662.4534 -717.2451 0.0000 0.0000 21919.6712 -27363.8589 309.7579 -49283.5300 -27188.6674 309.4163 60.8211 78.6358 308726.8397 9.5277 9.8683 PRESSURE: 46234500 47.6629 390.9 -103.707 390.9 -215.939 -326.169 -103.707 -326.169 -372.938 GPRESSURE: 46234500 98.2102 427.32 -24.7048 360.143 -151.932 -86.4671 -238.236 -59.6967 -335.07 PRESSAVG: 46234500 44.1112 -3.74784 -18.0105 -3.74784 -76.2636 3.22273 -18.0105 3.22273 -2.67099 GPRESSAVG: 46234500 43.6787 -0.558128 -17.4129 -2.69957 -77.0477 4.22136 -18.8624 3.3735 -0.711953 TIMING: 46234500 CPU: 44835.1, 0.00832852/step Wall: 44835.1, 0.00832852/step, 8.7114 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46234500 1861.1554 10317.2911 6823.4224 87.7397 -67629.6435 -616.5736 0.0000 0.0000 21546.4017 -27610.2067 304.4831 -49156.6085 -27436.7463 308.9384 -180.4046 -129.5971 311134.7478 -11.6078 -11.3603 WRITING COORDINATES TO DCD FILE AT STEP 46235000 WRITING COORDINATES TO RESTART FILE AT STEP 46235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46235000 198.514 -229.992 -286.05 -229.992 -0.598642 -238.241 -286.05 -238.241 -367.249 GPRESSURE: 46235000 185.709 -320.719 -338.446 -3.914 -169.426 -480.739 -112.334 18.5598 -116.832 PRESSAVG: 46235000 47.6367 41.7907 -9.29883 41.7907 -57.2093 10.8075 -9.29883 10.8075 17.8895 GPRESSAVG: 46235000 47.9907 40.1064 -9.19974 43.0818 -56.4153 11.0309 -9.61212 10.2071 17.4935 TIMING: 46235000 CPU: 44839.3, 0.00837663/step Wall: 44839.3, 0.00837663/step, 8.76056 hours remaining, 3851.804688 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: 46235000 1864.4773 10258.1518 6847.3782 85.2301 -67726.3500 -792.8192 0.0000 0.0000 21957.8244 -27506.1073 310.2971 -49463.9317 -27334.4099 309.7237 -56.4443 -33.5162 309227.9649 2.7723 3.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46235000 WRITING VELOCITIES TO RESTART FILE AT STEP 46235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46235500 221.665 45.6686 331.154 45.6686 -93.716 38.7605 331.154 38.7605 11.7351 GPRESSURE: 46235500 132.934 32.8249 226.932 171.607 -64.0279 -132.926 323.52 303.149 86.0985 PRESSAVG: 46235500 10.0982 -37.5721 -1.41973 -37.5721 10.621 -3.25309 -1.41973 -3.25309 6.55915 GPRESSAVG: 46235500 9.89021 -40.6384 -2.33797 -37.7687 10.5444 -3.98526 -2.54886 -2.92831 5.17307 TIMING: 46235500 CPU: 44843.5, 0.00842546/step Wall: 44843.5, 0.00842546/step, 8.81045 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46235500 1830.8453 10320.6151 6845.2580 83.3848 -67860.0807 -760.0699 0.0000 0.0000 21655.4392 -27884.6082 306.0239 -49540.0474 -27719.0406 309.1204 46.5613 51.6681 308473.7439 9.0928 8.5359 LDB: ============= START OF LOAD BALANCING ============== 44845.8 LDB: ============== END OF LOAD BALANCING =============== 44845.8 LDB: =============== DONE WITH MIGRATION ================ 44845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44846.1 LDB: Largest compute 3247 load 0.038271 is 12.7% of average load 0.300443 LDB: Average compute 0.010305 is 3.4% of average load 0.300443 LDB: TIME 44846.1 LOAD: AVG 0.300443 MAX 0.326463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44846.1 LOAD: AVG 0.300443 MAX 0.326463 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44846.1 LOAD: AVG 0.300443 MAX 0.316713 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44846.1 LDB: =============== DONE WITH MIGRATION ================ 44846.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46236000 -261.378 234.276 455.626 234.276 -386.307 312.481 455.626 312.481 25.9533 GPRESSURE: 46236000 -218.837 302.92 494.213 130.527 -279.004 353.906 350.216 391.521 -116.938 PRESSAVG: 46236000 -2.21646 -45.4644 22.6509 -45.4644 45.839 111.416 22.6509 111.416 3.99821 GPRESSAVG: 46236000 -2.50417 -45.8693 24.6664 -45.4312 44.1578 111.682 23.1422 109.812 5.59511 TIMING: 46236000 CPU: 44847.8, 0.00844916/step Wall: 44847.8, 0.00844916/step, 8.83406 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46236000 1862.2708 10212.2033 6884.1408 85.8106 -67573.1764 -950.7145 0.0000 0.0000 21862.9933 -27616.4721 308.9570 -49479.4654 -27439.1200 309.0079 -207.2439 -204.9262 309557.7307 15.8736 15.7496 PRESSURE: 46236500 111.601 -374.106 213.472 -374.106 -67.4527 319.7 213.472 319.7 -614.25 GPRESSURE: 46236500 151.854 -316.775 169.45 -332.449 -119.186 206.671 97.0835 281.375 -500.016 PRESSAVG: 46236500 5.42705 4.40573 64.9261 4.40573 37.45 45.0848 64.9261 45.0848 13.7775 GPRESSAVG: 46236500 5.60168 3.87944 63.1586 3.03961 35.0441 43.4294 68.1383 46.5801 13.1828 TIMING: 46236500 CPU: 44851.9, 0.00836821/step Wall: 44851.9, 0.00836821/step, 8.74826 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46236500 1918.1811 10332.8078 6859.1952 69.6388 -67972.4227 -697.7335 0.0000 0.0000 21935.2668 -27555.0664 309.9783 -49490.3333 -27377.8836 309.4373 -190.0340 -155.7828 309582.1824 18.8849 17.9429 PRESSURE: 46237000 104.413 -93.399 256.335 -93.399 -141.756 43.7315 256.335 43.7315 -116.929 GPRESSURE: 46237000 69.1381 -120.721 245.017 -123.91 -44.6868 21.3895 449.529 24.4668 -178.994 PRESSAVG: 46237000 4.11847 14.6977 33.4579 14.6977 -11.0339 19.1297 33.4579 19.1297 -17.9949 GPRESSAVG: 46237000 2.46249 14.5014 35.0352 15.8269 -11.1827 19.2471 31.8231 19.1041 -18.5974 TIMING: 46237000 CPU: 44856.2, 0.00842174/step Wall: 44856.2, 0.00842174/step, 8.80306 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46237000 1918.4566 10315.2131 6810.8238 75.1681 -67924.0074 -685.4366 0.0000 0.0000 21944.3831 -27545.3994 310.1072 -49489.7825 -27368.9900 310.2481 -51.4239 -51.5143 309634.6757 -8.3034 -9.1059 LDB: ============= START OF LOAD BALANCING ============== 44859.2 LDB: ============== END OF LOAD BALANCING =============== 44859.2 LDB: =============== DONE WITH MIGRATION ================ 44859.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44859.6 LDB: Largest compute 3189 load 0.038179 is 12.8% of average load 0.297678 LDB: Average compute 0.010237 is 3.4% of average load 0.297678 LDB: TIME 44859.6 LOAD: AVG 0.297678 MAX 0.324464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44859.6 LOAD: AVG 0.297678 MAX 0.324464 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44859.6 LOAD: AVG 0.297678 MAX 0.313942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44859.6 LDB: =============== DONE WITH MIGRATION ================ 44859.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46237500 51.5116 -283.996 115.063 -283.996 680.211 409.96 115.063 409.96 704.183 GPRESSURE: 46237500 184.625 -328.481 179.661 -265.961 747.136 298.295 46.4756 327.608 566.263 PRESSAVG: 46237500 -45.1201 -54.5804 -11.9768 -54.5804 6.98884 60.2648 -11.9768 60.2648 26.9931 GPRESSAVG: 46237500 -43.2558 -55.6039 -14.2762 -56.5953 5.81788 58.9778 -11.8869 59.4027 25.8637 TIMING: 46237500 CPU: 44860.4, 0.00844365/step Wall: 44860.4, 0.00844365/step, 8.82479 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46237500 1852.4537 10321.5522 6839.1961 73.5496 -68197.3240 -535.8226 0.0000 0.0000 21923.3975 -27722.9975 309.8106 -49646.3950 -27558.6139 308.9605 478.6353 499.3417 308462.3668 -3.7127 -3.8581 PRESSURE: 46238000 230.455 -194.998 37.8352 -194.998 466.756 101.558 37.8352 101.558 -428.852 GPRESSURE: 46238000 337.926 -266.038 -53.056 -134.017 391.922 -24.1798 109.721 -86.1904 -412.699 PRESSAVG: 46238000 -26.2831 -83.9525 -11.2703 -83.9525 -19.5853 -8.54361 -11.2703 -8.54361 -23.3298 GPRESSAVG: 46238000 -27.2013 -82.1018 -9.61729 -84.1646 -19.021 -7.9572 -12.3892 -5.99646 -22.0322 TIMING: 46238000 CPU: 44864.6, 0.00845419/step Wall: 44864.6, 0.00845419/step, 8.83463 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46238000 1894.7458 10218.1621 6856.3787 79.9072 -68089.0584 -703.1831 0.0000 0.0000 21874.8422 -27868.2056 309.1244 -49743.0478 -27689.2714 307.8784 89.4533 105.7167 309750.9178 -23.0661 -22.7515 PRESSURE: 46238500 -15.0907 -337.587 -128.864 -337.587 20.0568 577.082 -128.864 577.082 266.525 GPRESSURE: 46238500 118.121 -243.92 -72.8841 -251.275 -142.847 323.79 -377.474 429.242 299.044 PRESSAVG: 46238500 -5.49898 -34.5979 21.158 -34.5979 24.2285 -3.88279 21.158 -3.88279 22.9155 GPRESSAVG: 46238500 -4.88006 -35.1164 21.6013 -35.1794 24.3337 -5.28672 20.1032 -3.12805 24.5818 TIMING: 46238500 CPU: 44868.8, 0.0084657/step Wall: 44868.8, 0.0084657/step, 8.84548 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46238500 1872.4763 10336.6292 6818.9046 75.0317 -68191.2408 -581.4429 0.0000 0.0000 21758.1071 -27911.5348 307.4748 -49669.6419 -27736.3423 308.2128 90.4971 91.4394 309087.4249 13.8817 14.6785 LDB: ============= START OF LOAD BALANCING ============== 44872.8 LDB: ============== END OF LOAD BALANCING =============== 44872.8 LDB: =============== DONE WITH MIGRATION ================ 44872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44873.1 LDB: Largest compute 3200 load 0.038990 is 13.1% of average load 0.297861 LDB: Average compute 0.010241 is 3.4% of average load 0.297861 LDB: TIME 44873.1 LOAD: AVG 0.297861 MAX 0.323011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44873.1 LOAD: AVG 0.297861 MAX 0.323011 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44873.1 LOAD: AVG 0.297861 MAX 0.313924 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44873.1 LDB: =============== DONE WITH MIGRATION ================ 44873.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46239000 62.4996 64.0204 -232.143 64.0204 -172.998 -24.1411 -232.143 -24.1411 372.188 GPRESSURE: 46239000 91.3841 -2.97793 -386.42 -63.2744 -94.4122 -142.417 -232.165 -89.2606 293.354 PRESSAVG: 46239000 -18.2933 -18.8627 -2.54865 -18.8627 -11.4209 6.99054 -2.54865 6.99054 5.55611 GPRESSAVG: 46239000 -18.1049 -18.5136 -3.90949 -20.1425 -13.0275 7.90475 -3.45589 6.99401 5.80563 TIMING: 46239000 CPU: 44873.1, 0.00844618/step Wall: 44873.1, 0.00844618/step, 8.82391 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46239000 1812.1303 10299.4344 6832.7089 72.2240 -67963.6276 -528.9248 0.0000 0.0000 21822.1612 -27653.8937 308.3800 -49476.0549 -27484.7504 306.7905 87.2298 96.7753 311618.6494 -8.0527 -8.4423 PRESSURE: 46239500 514.114 -395.6 71.5905 -395.6 544.914 148.234 71.5905 148.234 447.846 GPRESSURE: 46239500 479.558 -305.69 61.2393 -436.158 669.806 25.0909 90.5783 271.427 417.693 PRESSAVG: 46239500 -41.2953 -53.8791 18.0174 -53.8791 29.6398 15.0113 18.0174 15.0113 -36.6832 GPRESSAVG: 46239500 -41.7486 -52.9049 17.1864 -57.0592 32.4618 16.5754 19.2583 14.6893 -37.288 TIMING: 46239500 CPU: 44877.3, 0.00839105/step Wall: 44877.3, 0.00839105/step, 8.76516 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46239500 1860.0035 10254.5019 6819.2503 86.5091 -67972.1240 -600.2923 0.0000 0.0000 22050.0151 -27502.1365 311.5999 -49552.1516 -27324.0679 309.2863 502.2913 522.3525 308384.3228 -16.1129 -15.5249 WRITING COORDINATES TO DCD FILE AT STEP 46240000 WRITING COORDINATES TO RESTART FILE AT STEP 46240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46240000 -5.58197 -204.768 48.0271 -204.768 -323.53 -146.845 48.0271 -146.845 -586.224 GPRESSURE: 46240000 -136.43 -59.3095 172.765 -148.25 -282.116 -175.852 223.687 -22.7357 -497.552 PRESSAVG: 46240000 -36.6767 -22.7393 -74.7928 -22.7393 -11.4219 36.1657 -74.7928 36.1657 31.1344 GPRESSAVG: 46240000 -37.1545 -23.8442 -72.7043 -22.8904 -11.2166 37.8229 -76.4349 35.1615 29.8482 TIMING: 46240000 CPU: 44881.5, 0.00844019/step Wall: 44881.5, 0.00844019/step, 8.81531 hours remaining, 3851.804688 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: 46240000 1827.6290 10409.1130 6808.7117 87.4847 -67848.8875 -762.1818 0.0000 0.0000 21992.4002 -27485.7307 310.7857 -49478.1310 -27324.0560 309.2930 -305.1121 -305.3661 310092.9627 -5.6548 -6.1743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46240000 LDB: ============= START OF LOAD BALANCING ============== 44886.2 LDB: ============== END OF LOAD BALANCING =============== 44886.2 LDB: =============== DONE WITH MIGRATION ================ 44886.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44886.6 LDB: Largest compute 1074 load 0.037552 is 12.6% of average load 0.298602 LDB: Average compute 0.010251 is 3.4% of average load 0.298602 LDB: TIME 44886.6 LOAD: AVG 0.298602 MAX 0.321648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44886.6 LOAD: AVG 0.298602 MAX 0.321648 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44886.6 LOAD: AVG 0.298602 MAX 0.314816 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44886.6 LDB: =============== DONE WITH MIGRATION ================ 44886.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46240500 24.6111 -358.408 -140.993 -358.408 -385.782 57.6356 -140.993 57.6356 -976.525 GPRESSURE: 46240500 -93.719 -219.92 -211.93 -227.255 -108.657 -153.964 165.658 168.99 -1058.42 PRESSAVG: 46240500 39.1266 -25.7281 -33.7014 -25.7281 7.48704 82.4932 -33.7014 82.4932 -13.446 GPRESSAVG: 46240500 40.7067 -24.8859 -33.4183 -22.5996 6.36287 82.7709 -31.9949 84.0199 -12.0386 TIMING: 46240500 CPU: 44885.7, 0.00846329/step Wall: 44885.7, 0.00846329/step, 8.83826 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46240500 1906.7799 10342.7722 6843.9144 79.4395 -67662.5082 -806.8787 0.0000 0.0000 21787.5964 -27508.8845 307.8915 -49296.4809 -27346.2044 309.1191 -445.8985 -420.2665 309902.3004 11.0559 11.6770 PRESSURE: 46241000 227.847 136.127 219.343 136.127 -132.237 -271.541 219.343 -271.541 198.55 GPRESSURE: 46241000 215.592 151.623 279.143 151.753 -199.862 -309.901 170.64 -201.681 345.45 PRESSAVG: 46241000 2.18806 -45.7639 -50.348 -45.7639 -19.9413 51.4315 -50.348 51.4315 10.7717 GPRESSAVG: 46241000 1.20137 -47.5194 -49.6331 -47.9144 -21.5425 52.0106 -51.443 53.0489 13.4604 TIMING: 46241000 CPU: 44889.9, 0.00843742/step Wall: 44889.9, 0.00843742/step, 8.81008 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46241000 1831.7364 10391.1622 6868.7782 91.7095 -67768.3799 -706.2756 0.0000 0.0000 22006.6901 -27284.5791 310.9877 -49291.2692 -27108.2904 310.2280 98.0533 120.3933 309476.6070 -2.3272 -2.2936 PRESSURE: 46241500 -805.187 -107.062 259.878 -107.062 -1137.36 -147.604 259.878 -147.604 -483.397 GPRESSURE: 46241500 -911.662 -30.3976 367.114 -70.9082 -1111.16 -78.3136 236.383 -86.9184 -404.065 PRESSAVG: 46241500 17.8213 7.24188 10.2968 7.24188 7.22676 98.6152 10.2968 98.6152 5.50894 GPRESSAVG: 46241500 17.3045 8.01896 8.23953 7.53686 9.60545 98.0165 11.3453 101.746 6.17696 TIMING: 46241500 CPU: 44894.1, 0.00839372/step Wall: 44894.1, 0.00839372/step, 8.76327 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46241500 1849.7441 10365.1180 6897.6707 80.4532 -67542.5681 -955.6443 0.0000 0.0000 21944.9201 -27360.3063 310.1147 -49305.2264 -27184.6107 310.5236 -808.6474 -808.9637 310416.2486 10.1857 11.0290 LDB: ============= START OF LOAD BALANCING ============== 44899.7 LDB: ============== END OF LOAD BALANCING =============== 44899.7 LDB: =============== DONE WITH MIGRATION ================ 44899.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44900.1 LDB: Largest compute 754 load 0.038679 is 13.0% of average load 0.298393 LDB: Average compute 0.010259 is 3.4% of average load 0.298393 LDB: TIME 44900.1 LOAD: AVG 0.298393 MAX 0.327349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44900.1 LOAD: AVG 0.298393 MAX 0.327349 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44900.1 LOAD: AVG 0.298393 MAX 0.314527 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44900.1 LDB: =============== DONE WITH MIGRATION ================ 44900.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46242000 610.569 223.25 192.868 223.25 -86.0869 -240.663 192.868 -240.663 298.963 GPRESSURE: 46242000 411.721 182.557 118.155 105.107 194.856 -176.127 128.423 -70.6046 310.33 PRESSAVG: 46242000 53.3933 -74.0817 19.8712 -74.0817 -30.7682 55.9443 19.8712 55.9443 5.94943 GPRESSAVG: 46242000 54.8113 -73.5461 20.451 -74.2997 -31.3683 57.0814 20.9716 54.5874 6.26734 TIMING: 46242000 CPU: 44898.4, 0.00844715/step Wall: 44898.4, 0.00844715/step, 8.81789 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46242000 1841.6645 10295.2009 6891.4162 77.8990 -67704.1248 -820.4057 0.0000 0.0000 22075.6508 -27342.6991 311.9622 -49418.3499 -27170.1034 311.0526 274.4817 305.6354 309216.8392 9.5248 9.9034 PRESSURE: 46242500 -756.787 -617.331 -190.92 -617.331 -184.363 -191.252 -190.92 -191.252 -546.697 GPRESSURE: 46242500 -727.254 -437.429 -111.107 -700.482 -208.337 -145.662 -142.153 -103.53 -531.603 PRESSAVG: 46242500 18.405 -21.7292 37.5725 -21.7292 -49.3623 49.2896 37.5725 49.2896 -11.6476 GPRESSAVG: 46242500 18.4034 -24.2182 37.6794 -20.8922 -48.9061 49.0061 38.8549 50.4349 -11.8003 TIMING: 46242500 CPU: 44902.6, 0.00843413/step Wall: 44902.6, 0.00843413/step, 8.80312 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46242500 1890.9331 10327.5740 6854.1515 82.4704 -67472.6327 -746.5137 0.0000 0.0000 21720.9869 -27343.0306 306.9502 -49064.0174 -27169.7658 310.9345 -495.9490 -489.0646 310947.1240 -14.2016 -14.1010 PRESSURE: 46243000 -303.707 326.818 139.877 326.818 54.7186 233.868 139.877 233.868 -528.344 GPRESSURE: 46243000 -273.545 204.688 213.922 482.845 55.8994 382.068 -78.1319 300.236 -428.292 PRESSAVG: 46243000 11.3381 -6.05058 14.8621 -6.05058 3.20499 -10.1536 14.8621 -10.1536 12.6479 GPRESSAVG: 46243000 10.4053 -6.82239 13.8386 -4.92037 3.11369 -9.79508 15.2172 -12.4032 15.3752 TIMING: 46243000 CPU: 44906.8, 0.00838653/step Wall: 44906.8, 0.00838653/step, 8.75228 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46243000 1884.5637 10395.6612 6901.1800 82.3469 -67599.7236 -794.6071 0.0000 0.0000 21820.5116 -27310.0673 308.3567 -49130.5789 -27144.4656 310.1873 -259.1111 -215.3127 311733.2439 9.0637 9.6314 PRESSURE: 46243500 -21.674 397.395 21.2206 397.395 385.457 224.983 21.2206 224.983 -683.085 GPRESSURE: 46243500 -107.19 431.303 49.1872 377.304 377.278 201.059 -78.7772 85.0621 -423.708 PRESSAVG: 46243500 24.7694 -15.0057 32.6353 -15.0057 -52.8415 55.5998 32.6353 55.5998 13.102 GPRESSAVG: 46243500 25.0337 -13.8156 32.1108 -15.3978 -52.6647 54.2524 30.1329 58.3538 12.8663 TIMING: 46243500 CPU: 44911, 0.00837936/step Wall: 44911, 0.00837936/step, 8.74363 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46243500 1919.1314 10403.3837 6857.3423 88.0082 -67639.7349 -791.5870 0.0000 0.0000 22098.6229 -27064.8333 312.2868 -49163.4562 -26892.9473 309.8910 -106.4341 -51.2067 309700.4996 -4.9900 -4.9216 LDB: ============= START OF LOAD BALANCING ============== 44913.2 LDB: ============== END OF LOAD BALANCING =============== 44913.2 LDB: =============== DONE WITH MIGRATION ================ 44913.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44913.5 LDB: Largest compute 1488 load 0.038473 is 12.9% of average load 0.298194 LDB: Average compute 0.010257 is 3.4% of average load 0.298194 LDB: TIME 44913.5 LOAD: AVG 0.298194 MAX 0.319373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44913.5 LOAD: AVG 0.298194 MAX 0.319373 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44913.5 LOAD: AVG 0.298194 MAX 0.314462 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44913.5 LDB: =============== DONE WITH MIGRATION ================ 44913.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46244000 127.505 -338.68 159.048 -338.68 -291.323 -126.213 159.048 -126.213 838.4 GPRESSURE: 46244000 262.195 -216.809 55.551 -176.756 -205.375 -164.622 241.063 68.7312 734.821 PRESSAVG: 46244000 -37.2232 17.578 -18.7795 17.578 -10.8417 3.21059 -18.7795 3.21059 -2.94651 GPRESSAVG: 46244000 -35.9954 16.752 -20.3002 17.2362 -11.9093 2.95221 -16.9044 2.59053 -3.46794 TIMING: 46244000 CPU: 44915.2, 0.00841922/step Wall: 44915.2, 0.00841922/step, 8.78405 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46244000 1862.2469 10277.7503 6872.4765 99.3967 -67796.8915 -480.6777 0.0000 0.0000 22109.6823 -27056.0165 312.4431 -49165.6988 -26879.8690 311.3961 224.8604 263.8803 309633.6724 -17.0038 -17.1242 PRESSURE: 46244500 -159.097 3.27358 18.3092 3.27358 159.118 -206.214 18.3092 -206.214 653.429 GPRESSURE: 46244500 -31.9312 66.9573 81.0174 -93.4681 170.372 -97.9764 196.399 -118.741 589.148 PRESSAVG: 46244500 -35.6927 -32.0399 -31.1992 -32.0399 -4.48813 72.4018 -31.1992 72.4018 11.2196 GPRESSAVG: 46244500 -36.814 -30.3379 -29.3311 -31.8052 -4.19427 72.6147 -33.4301 73.0155 11.3051 TIMING: 46244500 CPU: 44919.3, 0.00834373/step Wall: 44919.3, 0.00834373/step, 8.70413 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46244500 1821.4225 10446.6802 6900.6338 77.3982 -67639.9304 -618.4515 0.0000 0.0000 21979.3430 -27032.9041 310.6012 -49012.2471 -26860.6961 311.5804 217.8170 242.5297 311908.9866 -9.6538 -9.9011 PRESSURE: 46245000 34.0972 -87.2032 -425.371 -87.2032 -961.291 318.274 -425.371 318.274 -296.884 GPRESSURE: 46245000 28.018 -204.389 -386.931 0.999947 -1082.13 359.315 -326.358 246.949 -153.073 PRESSAVG: 46245000 -38.0311 -20.3886 -4.4235 -20.3886 6.73878 54.8718 -4.4235 54.8718 -4.87189 GPRESSAVG: 46245000 -37.8895 -18.823 -4.74803 -18.358 6.57774 55.4507 -2.28616 55.7788 -4.42916 TIMING: 46245000 CPU: 44923.5, 0.00834872/step Wall: 44923.5, 0.00834873/step, 8.70819 hours remaining, 3851.804688 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: 46245000 1888.6480 10442.9281 6893.6734 72.8324 -67408.1315 -835.1790 0.0000 0.0000 21822.1700 -27123.0586 308.3801 -48945.2286 -26950.6558 310.3686 -408.0259 -402.3948 311343.8485 -12.0547 -11.9136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46245000 WRITING COORDINATES TO DCD FILE AT STEP 46245000 WRITING COORDINATES TO RESTART FILE AT STEP 46245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46245000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 44926.7 LDB: ============== END OF LOAD BALANCING =============== 44926.7 LDB: =============== DONE WITH MIGRATION ================ 44926.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44927.1 LDB: Largest compute 2951 load 0.038741 is 13.1% of average load 0.296312 LDB: Average compute 0.010168 is 3.4% of average load 0.296312 LDB: TIME 44927.1 LOAD: AVG 0.296312 MAX 0.322134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44927.1 LOAD: AVG 0.296312 MAX 0.322134 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44927.1 LOAD: AVG 0.296312 MAX 0.311894 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44927.1 LDB: =============== DONE WITH MIGRATION ================ 44927.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46245500 -209.093 36.7572 318.208 36.7572 150.073 129.212 318.208 129.212 -239.262 GPRESSURE: 46245500 -286.214 -21.3442 402.284 -0.54988 203.793 70.8255 385.882 208.576 -176.845 PRESSAVG: 46245500 -8.22603 -31.1741 -0.490838 -31.1741 -19.0372 21.7239 -0.490838 21.7239 5.61687 GPRESSAVG: 46245500 -7.24117 -28.6225 0.564578 -31.9379 -16.9415 20.2909 -1.61631 22.3747 4.3513 TIMING: 46245500 CPU: 44927.9, 0.00870745/step Wall: 44927.9, 0.00870745/step, 9.08114 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46245500 1856.4280 10378.7391 6906.2107 85.7112 -67679.8225 -809.3526 0.0000 0.0000 21757.3336 -27504.7524 307.4639 -49262.0860 -27332.4033 310.1932 -99.4275 -86.4222 310478.9379 -7.2154 -6.6104 PRESSURE: 46246000 -663.2 -114.229 242.326 -114.229 -5.70614 66.904 242.326 66.904 43.4643 GPRESSURE: 46246000 -711.142 -28.7552 221.826 -248.154 3.19714 248.346 80.1105 282.501 86.5741 PRESSAVG: 46246000 -25.2971 -47.9537 33.6108 -47.9537 10.6736 47.6569 33.6108 47.6569 12.7285 GPRESSAVG: 46246000 -25.5715 -47.0448 32.1559 -47.8978 9.16996 48.6917 34.391 47.829 12.4409 TIMING: 46246000 CPU: 44932.1, 0.008407/step Wall: 44932.1, 0.008407/step, 8.76663 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46246000 1892.0256 10477.3796 6854.2023 76.2262 -67859.0737 -703.7678 0.0000 0.0000 21928.2181 -27334.7896 309.8787 -49263.0077 -27166.0737 309.0187 -208.4805 -207.1237 310581.6616 -0.6317 -1.3202 PRESSURE: 46246500 460.225 -407.787 194.817 -407.787 -170.888 -46.223 194.817 -46.223 100.485 GPRESSURE: 46246500 278.566 -450.259 267.53 -475.648 -46.4685 61.8876 110.043 -377.904 183.33 PRESSAVG: 46246500 -18.2495 -9.12032 -0.61661 -9.12032 22.2865 -43.6425 -0.61661 -43.6425 27.6369 GPRESSAVG: 46246500 -18.748 -8.67857 -0.590347 -9.40583 24.0891 -41.7351 1.10235 -44.522 27.3581 TIMING: 46246500 CPU: 44936.3, 0.00839367/step Wall: 44936.3, 0.00839367/step, 8.75157 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46246500 1867.3775 10319.3457 6834.4579 92.1264 -67776.3672 -622.5815 0.0000 0.0000 21999.5121 -27286.1291 310.8862 -49285.6412 -27111.2240 311.2612 129.9407 138.4760 310637.5066 10.5580 10.8997 LDB: ============= START OF LOAD BALANCING ============== 44940.2 LDB: ============== END OF LOAD BALANCING =============== 44940.2 LDB: =============== DONE WITH MIGRATION ================ 44940.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44940.5 LDB: Largest compute 1074 load 0.040568 is 13.7% of average load 0.297126 LDB: Average compute 0.010213 is 3.4% of average load 0.297126 LDB: TIME 44940.5 LOAD: AVG 0.297126 MAX 0.325678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44940.5 LOAD: AVG 0.297126 MAX 0.325678 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44940.5 LOAD: AVG 0.297126 MAX 0.313068 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44940.5 LDB: =============== DONE WITH MIGRATION ================ 44940.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46247000 -681.959 -128.629 -67.6179 -128.629 603.268 7.11083 -67.6179 7.11084 -246.376 GPRESSURE: 46247000 -460.301 14.6787 15.3999 -52.9452 295.172 -134.784 -127.66 19.1483 -106.019 PRESSAVG: 46247000 -60.2914 5.16666 -12.2805 5.16666 -22.1714 -12.5522 -12.2805 -12.5522 -18.0725 GPRESSAVG: 46247000 -60.8648 5.44781 -12.4399 5.51465 -23.4498 -13.4173 -13.9215 -10.9147 -16.2264 TIMING: 46247000 CPU: 44940.5, 0.0084337/step Wall: 44940.5, 0.0084337/step, 8.79213 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46247000 1870.8934 10422.4952 6875.2036 79.2787 -67737.4540 -691.3119 0.0000 0.0000 21845.4437 -27335.4514 308.7090 -49180.8950 -27165.8735 310.7436 -108.3556 -90.3826 310370.4476 -33.5118 -33.5136 PRESSURE: 46247500 -548.284 130.201 478.94 130.201 -933.697 233.052 478.94 233.052 408.686 GPRESSURE: 46247500 -588.249 83.5177 507.001 92.1783 -721.078 347.026 408.64 68.4353 306.813 PRESSAVG: 46247500 30.4781 -1.20405 28.3123 -1.20405 -26.873 4.10323 28.3123 4.10323 -31.6684 GPRESSAVG: 46247500 30.9926 -0.724547 27.7092 -1.11405 -28.2524 3.30329 25.6407 3.68424 -31.5309 TIMING: 46247500 CPU: 44944.7, 0.00840108/step Wall: 44944.7, 0.00840108/step, 8.75695 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46247500 1755.7734 10356.2982 6942.4061 78.9487 -67453.0258 -984.2428 0.0000 0.0000 21954.8747 -27348.9676 310.2554 -49303.8423 -27185.4512 310.0783 -357.7649 -334.1713 310543.3434 -9.3545 -9.5969 PRESSURE: 46248000 431.412 -365.725 269.717 -365.725 504.365 168.214 269.717 168.214 491.963 GPRESSURE: 46248000 491.85 -389.753 254.307 -204.952 556.212 108.141 192.37 -81.4974 380.935 PRESSAVG: 46248000 38.377 12.2299 31.0914 12.2299 -13.7252 24.8863 31.0914 24.8863 -1.22806 GPRESSAVG: 46248000 39.0142 13.1222 30.3316 13.3691 -13.5671 25.55 31.448 24.5761 -1.40042 TIMING: 46248000 CPU: 44948.9, 0.00845728/step Wall: 44948.9, 0.00845728/step, 8.81437 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46248000 1895.4701 10344.9142 6909.4491 83.1626 -67812.2871 -637.1547 0.0000 0.0000 21798.9480 -27417.4978 308.0519 -49216.4458 -27243.8922 309.7548 475.9131 476.3322 310832.9668 7.8079 8.0156 LDB: ============= START OF LOAD BALANCING ============== 44953.7 LDB: ============== END OF LOAD BALANCING =============== 44953.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44953.7 LDB: ============= START OF LOAD BALANCING ============== 44954 LDB: Largest compute 952 load 0.041652 is 14.0% of average load 0.297647 LDB: Average compute 0.010239 is 3.4% of average load 0.297647 LDB: TIME 44954 LOAD: AVG 0.297647 MAX 0.32361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44954 LOAD: AVG 0.297647 MAX 0.32361 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44954 LOAD: AVG 0.297647 MAX 0.313545 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44954 LDB: =============== DONE WITH MIGRATION ================ 44954 Info: useSync: 1 useProxySync: 0 PRESSURE: 46248500 -464.452 -118.23 281.877 -118.23 -563.808 505.848 281.877 505.848 -374.398 GPRESSURE: 46248500 -483.92 -40.9396 121.639 10.847 -422.044 372.214 188.164 631.054 -414.061 PRESSAVG: 46248500 -30.7904 -48.5246 -38.8485 -48.5246 -22.3354 -21.2418 -38.8485 -21.2418 -3.70116 GPRESSAVG: 46248500 -30.9261 -45.7685 -39.5004 -50.5494 -23.3631 -22.454 -39.1464 -19.6444 -5.79009 TIMING: 46248500 CPU: 44953.1, 0.0084494/step Wall: 44953.1, 0.0084494/step, 8.80498 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46248500 1923.1956 10326.6496 6934.8633 78.5270 -67682.9166 -812.3404 0.0000 0.0000 21914.9068 -27317.1148 309.6906 -49232.0216 -27147.3396 310.1833 -467.5528 -440.0084 310851.7292 -18.9423 -20.0264 PRESSURE: 46249000 -270.557 204.509 180.362 204.509 -254.922 -239.072 180.362 -239.072 -402.293 GPRESSURE: 46249000 -354.766 330.944 287.67 50.8438 -220.071 -145.706 256.575 29.2868 -386.974 PRESSAVG: 46249000 -21.372 -25.0039 -53.0614 -25.0039 22.5036 -29.9966 -53.0614 -29.9966 -3.31888 GPRESSAVG: 46249000 -21.4249 -26.4586 -54.1277 -26.8155 20.5773 -29.1559 -51.0729 -29.9067 -2.60112 TIMING: 46249000 CPU: 44957.3, 0.00836307/step Wall: 44957.3, 0.00836307/step, 8.71386 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46249000 1948.2836 10456.6222 6855.8529 94.3455 -67899.8006 -653.5593 0.0000 0.0000 22170.7629 -27027.4928 313.3062 -49198.2557 -26861.5136 311.3154 -309.2575 -320.6036 310314.2932 -0.7291 -1.1496 PRESSURE: 46249500 -11.1792 28.9434 163.145 28.9434 96.2279 339.194 163.145 339.194 -298.679 GPRESSURE: 46249500 -45.7724 -99.2848 143.319 -159.847 149.179 287.972 110.493 148.701 -214.173 PRESSAVG: 46249500 -53.0939 -79.0345 -53.4238 -79.0345 16.971 -4.72034 -53.4238 -4.72034 -20.8871 GPRESSAVG: 46249500 -53.1427 -80.5122 -50.7649 -78.935 18.4282 -3.60635 -54.5669 -6.81145 -22.9773 TIMING: 46249500 CPU: 44961.5, 0.00841476/step Wall: 44961.5, 0.00841476/step, 8.76654 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46249500 1925.3987 10331.4763 6877.3909 78.2828 -67874.2024 -659.1007 0.0000 0.0000 22043.0860 -27277.6685 311.5020 -49320.7545 -27101.0018 311.4162 -71.2102 -36.9222 310104.1475 -19.0033 -19.2306 LDB: ============= START OF LOAD BALANCING ============== 44967.1 LDB: ============== END OF LOAD BALANCING =============== 44967.1 LDB: =============== DONE WITH MIGRATION ================ 44967.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44967.5 LDB: Largest compute 2936 load 0.038424 is 12.9% of average load 0.297289 LDB: Average compute 0.010226 is 3.4% of average load 0.297289 LDB: TIME 44967.5 LOAD: AVG 0.297289 MAX 0.32154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44967.5 LOAD: AVG 0.297289 MAX 0.32154 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44967.5 LOAD: AVG 0.297289 MAX 0.31325 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44967.5 LDB: =============== DONE WITH MIGRATION ================ 44967.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46250000 WRITING COORDINATES TO RESTART FILE AT STEP 46250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46250000 -330.493 67.3702 128.297 67.3702 -49.5047 141.833 128.297 141.833 -622.902 GPRESSURE: 46250000 -338.996 83.5807 169.286 147.798 6.88999 55.1287 -78.4506 264.991 -569.292 PRESSAVG: 46250000 6.02948 -61.2245 25.6701 -61.2245 -6.43659 -30.5328 25.6701 -30.5328 -18.9624 GPRESSAVG: 46250000 6.5973 -60.3617 23.9924 -61.7287 -5.11748 -31.5688 25.9371 -29.1932 -18.722 TIMING: 46250000 CPU: 44965.8, 0.00850049/step Wall: 44965.8, 0.00850049/step, 8.85468 hours remaining, 3851.804688 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: 46250000 1924.0079 10389.1972 6872.3229 75.1452 -67817.0788 -769.2736 0.0000 0.0000 22010.2869 -27315.3924 311.0385 -49325.6793 -27151.7431 311.8441 -334.2997 -300.4661 311067.8442 -6.4565 -5.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46250000 PRESSURE: 46250500 -305.581 -7.90627 123.725 -7.90627 -370.192 -217.742 123.725 -217.742 464.577 GPRESSURE: 46250500 -243.244 149.199 207.259 14.8714 -296.223 -42.2556 52.5052 -13.4865 321.475 PRESSAVG: 46250500 12.6215 -16.3918 -19.6664 -16.3918 -23.5008 -23.5619 -19.6664 -23.5619 9.38926 GPRESSAVG: 46250500 13.055 -15.4109 -18.9377 -18.4453 -21.942 -21.6703 -17.4708 -24.6014 8.35807 TIMING: 46250500 CPU: 44970, 0.00838327/step Wall: 44970, 0.00838327/step, 8.73141 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46250500 1896.3261 10274.9632 6926.6868 94.1563 -68084.0599 -631.4558 0.0000 0.0000 21969.5700 -27553.8134 310.4631 -49523.3834 -27376.3839 309.9630 -70.3987 -72.6641 310374.8409 -0.4967 -0.1763 PRESSURE: 46251000 393.54 -272.059 -198.422 -272.059 -152.373 64.9531 -198.422 64.9531 967.444 GPRESSURE: 46251000 334.444 -348.631 -177.913 -160.125 -9.01756 -28.1733 -143.754 155.065 958.839 PRESSAVG: 46251000 -36.5192 7.55152 32.9235 7.55152 -18.9314 -45.0146 32.9235 -45.0146 30.6085 GPRESSAVG: 46251000 -36.5539 5.14617 32.9816 9.60479 -16.9259 -47.2145 33.2791 -46.2548 30.6451 TIMING: 46251000 CPU: 44974.2, 0.00840285/step Wall: 44974.2, 0.00840284/step, 8.75063 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46251000 1815.2093 10330.2099 6902.8770 94.1055 -68137.2369 -404.5961 0.0000 0.0000 21980.1927 -27419.2387 310.6132 -49399.4313 -27244.1284 309.4111 402.8699 428.0884 310832.7723 -8.2807 -7.6116 PRESSURE: 46251500 -42.9001 -513.009 -45.2554 -513.009 -83.7034 180.745 -45.2554 180.745 -150.701 GPRESSURE: 46251500 115.148 -385.608 13.2562 -476.353 -70.0036 95.1252 -61.2513 83.4294 -257.262 PRESSAVG: 46251500 15.2632 -38.0746 19.4978 -38.0746 2.13099 62.7192 19.4978 62.7192 4.48206 GPRESSAVG: 46251500 15.0376 -37.6471 19.7319 -36.2897 2.10345 63.4628 18.4888 63.317 5.09937 TIMING: 46251500 CPU: 44978.4, 0.00839368/step Wall: 44978.4, 0.00839368/step, 8.73992 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46251500 1892.9151 10397.6589 6859.0098 75.0488 -67870.8827 -756.6691 0.0000 0.0000 21987.7888 -27415.1304 310.7205 -49402.9192 -27240.1938 310.2066 -92.4348 -70.7058 309593.6827 7.2921 7.4135 LDB: ============= START OF LOAD BALANCING ============== 44980.6 LDB: ============== END OF LOAD BALANCING =============== 44980.6 LDB: =============== DONE WITH MIGRATION ================ 44980.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44980.9 LDB: Largest compute 952 load 0.037886 is 12.7% of average load 0.298437 LDB: Average compute 0.010259 is 3.4% of average load 0.298437 LDB: TIME 44980.9 LOAD: AVG 0.298437 MAX 0.322202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44980.9 LOAD: AVG 0.298437 MAX 0.322202 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44980.9 LOAD: AVG 0.298437 MAX 0.314336 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44980.9 LDB: =============== DONE WITH MIGRATION ================ 44980.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46252000 -758.845 -131.404 176.92 -131.404 -298.018 -89.815 176.92 -89.815 -316.133 GPRESSURE: 46252000 -696.792 -305.898 133.553 -262.253 -292.26 -165.858 529.769 -295.565 -338.059 PRESSAVG: 46252000 38.4315 -24.2553 -20.5445 -24.2553 -50.0866 -0.0961714 -20.5445 -0.0961714 -15.1072 GPRESSAVG: 46252000 37.6414 -23.1773 -20.4847 -22.9511 -50.8169 -1.4829 -18.0249 -2.84546 -14.4723 TIMING: 46252000 CPU: 44982.5, 0.00834339/step Wall: 44982.5, 0.00834339/step, 8.6864 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46252000 1862.2826 10256.7435 6911.6565 75.0826 -67720.3279 -799.3655 0.0000 0.0000 21995.5094 -27418.4188 310.8296 -49413.9282 -27244.8997 310.5435 -457.6652 -442.3702 311240.3214 -8.9208 -9.2159 PRESSURE: 46252500 -527.225 56.0053 329.697 56.0053 -142.259 88.9405 329.697 88.9405 202.413 GPRESSURE: 46252500 -507.475 4.72531 229.887 30.1069 -99.6344 -39.4523 130.185 30.3807 242.265 PRESSAVG: 46252500 76.7215 9.04008 34.0743 9.04008 -18.324 26.7863 34.0743 26.7863 -3.74228 GPRESSAVG: 46252500 76.851 8.45601 33.0613 8.68463 -16.3101 26.2957 33.3566 26.91 -4.65997 TIMING: 46252500 CPU: 44986.7, 0.00834426/step Wall: 44986.7, 0.00834426/step, 8.68614 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46252500 1867.7985 10350.2382 6932.3993 75.5888 -67679.4657 -764.4484 0.0000 0.0000 22202.2449 -27015.6443 313.7511 -49217.8892 -26839.2828 311.2063 -155.6904 -121.6150 312159.2060 18.2184 18.6270 PRESSURE: 46253000 -429.885 179.349 -307.674 179.349 3.84412 -1.78624 -307.674 -1.78624 -258.038 GPRESSURE: 46253000 -348.941 175.821 -406.74 301.277 -18.6975 -208.455 -317.335 23.3642 -366.323 PRESSAVG: 46253000 -1.33261 -66.4703 30.3101 -66.4703 -2.41128 51.2741 30.3101 51.2741 17.6961 GPRESSAVG: 46253000 -2.20488 -65.9063 27.8138 -66.9659 -4.1815 52.5182 31.4765 51.4871 17.501 TIMING: 46253000 CPU: 44990.9, 0.00838073/step Wall: 44990.9, 0.00838073/step, 8.72294 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46253000 1856.7300 10344.2977 6902.0523 84.7610 -67977.4072 -750.3450 0.0000 0.0000 22085.4379 -27454.4733 312.1005 -49539.9112 -27283.2750 310.8838 -228.0262 -244.6537 311890.7103 4.6507 3.7049 LDB: ============= START OF LOAD BALANCING ============== 44994 LDB: ============== END OF LOAD BALANCING =============== 44994 LDB: =============== DONE WITH MIGRATION ================ 44994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44994.3 LDB: Largest compute 144 load 0.038995 is 13.1% of average load 0.297457 LDB: Average compute 0.010222 is 3.4% of average load 0.297457 LDB: TIME 44994.3 LOAD: AVG 0.297457 MAX 0.329232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 44994.3 LOAD: AVG 0.297457 MAX 0.329232 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 44994.3 LOAD: AVG 0.297457 MAX 0.313536 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 44994.3 LDB: =============== DONE WITH MIGRATION ================ 44994.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46253500 39.8716 61.4304 -288.579 61.4304 13.0614 96.9961 -288.579 96.9961 -44.0043 GPRESSURE: 46253500 42.2152 176.351 -198.386 -4.81384 110.717 174.268 -169.217 -100.218 -85.3642 PRESSAVG: 46253500 -27.0855 4.44485 29.0494 4.44485 29.5311 48.8523 29.0494 48.8523 -3.11778 GPRESSAVG: 46253500 -26.8643 3.99379 29.0605 5.17659 32.3067 47.8495 28.8501 47.3667 -3.02074 TIMING: 46253500 CPU: 44995.1, 0.0084788/step Wall: 44995.1, 0.0084788/step, 8.82384 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46253500 1856.2393 10380.5049 6915.3013 85.6653 -67711.8340 -722.9560 0.0000 0.0000 21692.4620 -27504.6174 306.5471 -49197.0794 -27337.6326 309.2887 2.9762 22.5225 310351.5520 -0.2241 0.8072 PRESSURE: 46254000 -74.6279 -62.5215 -213.145 -62.5215 113.697 -260.742 -213.145 -260.742 44.3646 GPRESSURE: 46254000 113.974 27.7537 -305.893 -23.5019 -25.5027 -500.878 -218.576 -296.369 66.261 PRESSAVG: 46254000 -26.5449 -2.52909 30.4102 -2.52909 52.2357 91.5145 30.4102 91.5145 9.76483 GPRESSAVG: 46254000 -27.7933 -3.09807 29.9043 -0.294951 51.1093 88.786 31.8363 93.7222 8.97704 TIMING: 46254000 CPU: 44999.3, 0.00835649/step Wall: 44999.3, 0.00835649/step, 8.69539 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46254000 1840.4044 10279.3046 6817.8763 81.1480 -67861.1299 -567.2592 0.0000 0.0000 21757.0845 -27652.5713 307.4603 -49409.6559 -27489.5634 309.1768 27.8113 51.5775 312858.4250 11.8185 10.7644 PRESSURE: 46254500 -140.787 -157.412 -4.06853 -157.412 572.449 13.0081 -4.06853 13.0081 -295.156 GPRESSURE: 46254500 -113.099 -76.658 42.1938 -115.374 641.577 -38.0967 210.521 79.084 -393.524 PRESSAVG: 46254500 -65.5956 -62.1089 -6.31742 -62.1089 45.2892 16.5473 -6.31742 16.5473 10.0469 GPRESSAVG: 46254500 -65.6542 -59.8538 -4.73344 -61.6276 45.8587 18.1392 -6.123 15.007 8.41027 TIMING: 46254500 CPU: 45003.5, 0.00834505/step Wall: 45003.5, 0.00834505/step, 8.68233 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46254500 1878.8801 10446.5353 6830.3704 86.2653 -67800.3162 -643.6804 0.0000 0.0000 21860.6603 -27341.2853 308.9240 -49201.9456 -27157.3343 309.1104 45.5021 44.9846 311750.2623 -3.4198 -3.7951 LDB: ============= START OF LOAD BALANCING ============== 45007.4 LDB: ============== END OF LOAD BALANCING =============== 45007.4 LDB: =============== DONE WITH MIGRATION ================ 45007.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45007.7 LDB: Largest compute 131 load 0.039994 is 13.4% of average load 0.297475 LDB: Average compute 0.010213 is 3.4% of average load 0.297475 LDB: TIME 45007.7 LOAD: AVG 0.297475 MAX 0.326341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45007.7 LOAD: AVG 0.297475 MAX 0.326341 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45007.7 LOAD: AVG 0.297475 MAX 0.313698 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45007.7 LDB: =============== DONE WITH MIGRATION ================ 45007.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46255000 WRITING COORDINATES TO RESTART FILE AT STEP 46255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46255000 8.34569 -149.137 -216.069 -149.137 359.269 99.9403 -216.069 99.9403 -155.684 GPRESSURE: 46255000 33.2464 -30.8607 -71.06 -160.113 474.936 64.1046 -283.17 16.9191 -202.807 PRESSAVG: 46255000 -9.16843 -16.3224 -27.5645 -16.3224 20.4454 77.9552 -27.5645 77.9552 19.2653 GPRESSAVG: 46255000 -10.0822 -18.1906 -27.2072 -14.8708 21.3463 80.0231 -26.3444 76.1436 19.4526 TIMING: 46255000 CPU: 45007.7, 0.00843684/step Wall: 45007.7, 0.00843685/step, 8.77666 hours remaining, 3851.804688 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: 46255000 1867.7509 10417.5622 6862.3111 76.1148 -67956.1100 -674.4694 0.0000 0.0000 21990.9657 -27415.8747 310.7654 -49406.8405 -27242.8164 309.9674 70.6435 101.7919 310779.3045 10.1807 10.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46255000 PRESSURE: 46255500 -483.86 -58.2317 413.123 -58.2317 -350.271 -56.168 413.123 -56.168 -524.555 GPRESSURE: 46255500 -389.268 -57.8451 275.504 -261.519 -416.8 115.799 93.4976 -207.059 -536.751 PRESSAVG: 46255500 17.6901 -20.0205 3.28713 -20.0205 -4.20801 -2.81743 3.28713 -2.81743 9.28067 GPRESSAVG: 46255500 15.8154 -20.4245 5.36632 -17.9841 -4.04449 -2.25751 2.18022 -2.21264 9.22001 TIMING: 46255500 CPU: 45011.9, 0.00835046/step Wall: 45011.9, 0.00835046/step, 8.68564 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46255500 1920.6915 10349.4156 6897.4352 84.4983 -67438.6577 -852.4722 0.0000 0.0000 22031.9155 -27007.1739 311.3441 -49039.0894 -26837.4375 310.4112 -452.8951 -447.6062 312029.4003 7.5876 6.9970 PRESSURE: 46256000 508.774 84.2472 262.094 84.2472 443.476 -336.713 262.094 -336.713 646.124 GPRESSURE: 46256000 465.787 128.425 293.301 55.4348 486.651 -520.709 49.7019 -50.5442 721.083 PRESSAVG: 46256000 -4.12327 -54.7061 -4.96781 -54.7061 1.67526 -33.1647 -4.96781 -33.1647 16.3293 GPRESSAVG: 46256000 -4.35896 -53.7266 -6.47194 -55.3618 3.25385 -33.6756 -4.30802 -32.7426 14.0332 TIMING: 46256000 CPU: 45016, 0.0083174/step Wall: 45016, 0.0083174/step, 8.65009 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46256000 1833.1206 10374.7349 6886.8421 80.8504 -67969.9280 -494.2864 0.0000 0.0000 22039.9415 -27248.7250 311.4575 -49288.6664 -27069.7554 310.7699 532.7912 557.8405 310084.6214 4.6271 4.3093 LDB: ============= START OF LOAD BALANCING ============== 45020.8 LDB: ============== END OF LOAD BALANCING =============== 45020.8 LDB: =============== DONE WITH MIGRATION ================ 45020.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45021.1 LDB: Largest compute 3201 load 0.039717 is 13.4% of average load 0.297150 LDB: Average compute 0.010216 is 3.4% of average load 0.297150 LDB: TIME 45021.1 LOAD: AVG 0.29715 MAX 0.321268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45021.1 LOAD: AVG 0.29715 MAX 0.321268 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45021.1 LOAD: AVG 0.29715 MAX 0.313058 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45021.1 LDB: =============== DONE WITH MIGRATION ================ 45021.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46256500 -333.265 160.203 165.091 160.203 -66.8358 362.883 165.091 362.883 -579.138 GPRESSURE: 46256500 -303.657 -16.9147 120.051 220.944 -44.0127 217.476 73.4356 292.946 -542.961 PRESSAVG: 46256500 18.3148 -83.8788 42.6906 -83.8788 -22.5709 48.6517 42.6906 48.6517 -3.85104 GPRESSAVG: 46256500 18.2532 -84.213 42.3747 -83.5561 -24.8737 48.1709 42.1365 48.7915 -4.66116 TIMING: 46256500 CPU: 45020.2, 0.00835337/step Wall: 45020.2, 0.00835337/step, 8.68635 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46256500 1809.6646 10257.8451 6878.7317 95.4920 -67877.3998 -618.4996 0.0000 0.0000 22143.6944 -27310.4716 312.9237 -49454.1660 -27141.5372 310.7203 -326.4129 -296.8769 310275.2301 -2.7024 -3.7605 PRESSURE: 46257000 -63.3157 -40.7483 247.47 -40.7483 279.761 -209.622 247.47 -209.622 186.506 GPRESSURE: 46257000 -72.2365 -28.2643 375.866 -24.6241 334.469 -335.597 236.329 -242.474 273.273 PRESSAVG: 46257000 -34.9999 -41.5565 -1.85936 -41.5565 65.5674 -14.5 -1.85936 -14.5 -22.3714 GPRESSAVG: 46257000 -34.9849 -41.0669 -2.74325 -44.4147 66.6285 -14.9039 0.357128 -16.2486 -22.8993 TIMING: 46257000 CPU: 45024.4, 0.00833334/step Wall: 45024.4, 0.00833334/step, 8.66435 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46257000 1926.5474 10460.9482 6824.3666 87.7131 -67546.8597 -778.4177 0.0000 0.0000 21901.1424 -27124.5596 309.4961 -49025.7019 -26966.4204 310.9240 134.3172 178.5020 311264.3894 2.7320 2.9148 PRESSURE: 46257500 100.533 -97.6677 39.6794 -97.6677 64.4846 111.057 39.6794 111.057 481.515 GPRESSURE: 46257500 204.585 -209.984 63.079 96.0723 47.6563 -55.8464 -79.6788 -6.70829 469.766 PRESSAVG: 46257500 -20.8196 -29.192 64.4107 -29.192 28.8199 34.3694 64.4107 34.3694 7.6238 GPRESSAVG: 46257500 -22.1775 -31.1383 63.8839 -26.902 31.7014 33.1497 62.2318 34.1299 6.26289 TIMING: 46257500 CPU: 45028.6, 0.00836682/step Wall: 45028.6, 0.00836682/step, 8.698 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46257500 1910.1680 10306.4628 6909.7270 81.8923 -67715.1617 -657.0390 0.0000 0.0000 21949.4500 -27214.5006 310.1788 -49163.9506 -27051.9240 310.6876 215.5108 240.6693 310999.2455 5.2080 5.2623 LDB: ============= START OF LOAD BALANCING ============== 45034.2 LDB: ============== END OF LOAD BALANCING =============== 45034.2 LDB: =============== DONE WITH MIGRATION ================ 45034.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45034.5 LDB: Largest compute 754 load 0.039032 is 13.2% of average load 0.296563 LDB: Average compute 0.010227 is 3.4% of average load 0.296563 LDB: TIME 45034.5 LOAD: AVG 0.296563 MAX 0.325249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45034.5 LOAD: AVG 0.296563 MAX 0.325249 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45034.5 LOAD: AVG 0.296563 MAX 0.312546 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45034.5 LDB: =============== DONE WITH MIGRATION ================ 45034.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46258000 -598.276 -316.219 79.6156 -316.219 -145.851 -48.4297 79.6156 -48.4297 168.678 GPRESSURE: 46258000 -488.86 -506.64 83.373 -101.771 71.0796 57.777 70.4413 -263.907 -27.4475 PRESSAVG: 46258000 1.42312 -8.45347 2.90618 -8.45347 -52.6933 6.24385 2.90618 6.24385 -9.01685 GPRESSAVG: 46258000 2.44259 -6.79876 4.40335 -10.3311 -53.8867 6.22399 5.139 5.02471 -7.79819 TIMING: 46258000 CPU: 45032.8, 0.00842978/step Wall: 45032.8, 0.00842979/step, 8.76229 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46258000 1873.2624 10208.7090 6937.6000 74.3962 -67628.4415 -780.8488 0.0000 0.0000 22047.8157 -27267.5071 311.5688 -49315.3228 -27093.4766 310.6650 -191.8165 -148.4094 311325.8749 -20.0957 -19.7474 PRESSURE: 46258500 -382.823 83.8077 -346.864 83.8077 287.687 167.896 -346.864 167.896 -1.6795 GPRESSURE: 46258500 -305.164 -8.75425 -521.849 -60.079 94.9307 88.3566 -247.823 -56.1967 142.157 PRESSAVG: 46258500 -8.92254 -24.9487 -14.0344 -24.9487 1.97531 1.70846 -14.0344 1.70846 19.3516 GPRESSAVG: 46258500 -9.98737 -26.2283 -15.1927 -24.733 3.25178 1.2015 -15.1606 0.841293 19.9072 TIMING: 46258500 CPU: 45036.9, 0.00831517/step Wall: 45036.9, 0.00831517/step, 8.642 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46258500 1843.2718 10352.9955 6860.3464 80.7891 -67927.7617 -530.2980 0.0000 0.0000 22199.6930 -27120.9640 313.7151 -49320.6570 -26939.8748 310.3022 -32.2717 -22.6921 311042.9456 4.1348 4.3906 PRESSURE: 46259000 -101.661 207.279 -447.438 207.279 446.512 315.516 -447.438 315.516 -14.6619 GPRESSURE: 46259000 -59.8834 73.968 -285.63 102.438 304.337 328.116 -218.912 240.276 180.404 PRESSAVG: 46259000 -65.1035 -75.3693 -34.8071 -75.3693 64.2889 46.62 -34.8071 46.62 19.9635 GPRESSAVG: 46259000 -65.4956 -75.8488 -34.4647 -75.063 63.7289 47.3568 -34.3684 46.2833 19.3342 TIMING: 46259000 CPU: 45041.1, 0.00834219/step Wall: 45041.1, 0.00834219/step, 8.66892 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46259000 1850.7059 10307.9205 6875.3464 78.9895 -67788.4965 -608.9412 0.0000 0.0000 22068.4383 -27216.0370 311.8602 -49284.4753 -27043.9922 311.0801 110.0631 141.6194 312204.8637 6.3830 5.8558 PRESSURE: 46259500 197.288 181.322 596.782 181.322 841.746 -21.9109 596.782 -21.9109 295.808 GPRESSURE: 46259500 298.119 339.774 597.871 227.596 783.643 -151.952 483.787 -145.713 259.211 PRESSAVG: 46259500 71.2931 14.4843 14.8074 14.4843 -30.5125 15.6322 14.8074 15.6322 -18.4295 GPRESSAVG: 46259500 68.3884 11.125 13.8543 12.5231 -28.2913 16.5854 13.0999 14.2187 -18.4783 TIMING: 46259500 CPU: 45045.3, 0.00834265/step Wall: 45045.3, 0.00834265/step, 8.66825 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46259500 1859.1229 10346.9624 6868.1835 79.8654 -67789.5643 -741.0891 0.0000 0.0000 22007.5021 -27369.0170 310.9991 -49376.5192 -27196.9923 309.9510 444.9473 446.9911 309640.6126 7.4504 7.2063 LDB: ============= START OF LOAD BALANCING ============== 45047.5 LDB: ============== END OF LOAD BALANCING =============== 45047.5 LDB: =============== DONE WITH MIGRATION ================ 45047.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45047.9 LDB: Largest compute 131 load 0.038809 is 13.0% of average load 0.298044 LDB: Average compute 0.010245 is 3.4% of average load 0.298044 LDB: TIME 45047.9 LOAD: AVG 0.298044 MAX 0.317902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45047.9 LOAD: AVG 0.298044 MAX 0.317902 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45047.9 LOAD: AVG 0.298044 MAX 0.314181 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45047.9 LDB: =============== DONE WITH MIGRATION ================ 45047.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46260000 WRITING COORDINATES TO RESTART FILE AT STEP 46260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46260000 234.51 125.775 -226.846 125.775 -200.463 -98.5528 -226.846 -98.5528 359.81 GPRESSURE: 46260000 224.609 16.5105 -97.7746 281.536 -115.652 -45.9846 -83.529 48.3415 325.485 PRESSAVG: 46260000 -3.76262 37.7932 44.6518 37.7932 -46.5245 12.8448 44.6518 12.8448 5.01993 GPRESSAVG: 46260000 -4.44017 37.7809 44.6532 39.9096 -47.3218 12.0738 44.3352 13.2346 6.10142 TIMING: 46260000 CPU: 45049.5, 0.0084098/step Wall: 45049.5, 0.0084098/step, 8.73684 hours remaining, 3851.804688 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: 46260000 1882.5962 10229.0736 6876.6486 86.6016 -67850.7234 -506.9183 0.0000 0.0000 22000.7705 -27281.9513 310.9040 -49282.7218 -27102.5692 310.4116 131.2858 144.8141 310717.4676 -15.0891 -15.2202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46260000 PRESSURE: 46260500 473.326 -228.02 85.0865 -228.02 -196.596 -73.2475 85.0865 -73.2475 -628.319 GPRESSURE: 46260500 366.776 -301.892 174.645 -186.636 -17.8275 -147.759 -8.25948 -234.522 -686.272 PRESSAVG: 46260500 -29.2014 70.1613 13.0875 70.1613 -47.1102 11.4238 13.0875 11.4238 2.55687 GPRESSAVG: 46260500 -30.1518 72.4447 15.948 68.0817 -46.1141 10.8644 15.6591 9.72615 3.31044 TIMING: 46260500 CPU: 45053.7, 0.0084034/step Wall: 45053.7, 0.0084034/step, 8.72903 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46260500 1861.6966 10411.1266 6814.0800 78.8119 -67681.6315 -657.9408 0.0000 0.0000 21811.2192 -27362.6381 308.2254 -49173.8572 -27188.6277 310.1214 -117.1963 -112.4413 311717.6232 -24.5849 -24.3185 PRESSURE: 46261000 -17.5378 -81.3724 -43.3733 -81.3724 -443.951 -53.5764 -43.3733 -53.5764 -583.265 GPRESSURE: 46261000 44.483 -122.931 51.0256 -209.089 -347.563 24.6724 -19.7289 -100.151 -662.021 PRESSAVG: 46261000 -14.0261 -64.4832 -3.00348 -64.4832 -17.7866 7.32438 -3.00348 7.32438 16.4834 GPRESSAVG: 46261000 -13.665 -64.7883 -3.37914 -62.2954 -18.2093 7.02352 -4.81868 9.87663 16.6542 TIMING: 46261000 CPU: 45057.9, 0.00835337/step Wall: 45057.9, 0.00835337/step, 8.6759 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46261000 1850.6404 10349.4290 6852.9367 76.6477 -67471.7895 -864.7538 0.0000 0.0000 21854.5288 -27352.3607 308.8374 -49206.8895 -27173.5142 310.0454 -348.2513 -321.7003 310922.3022 -5.1098 -5.0734 LDB: ============= START OF LOAD BALANCING ============== 45060.9 LDB: ============== END OF LOAD BALANCING =============== 45060.9 LDB: =============== DONE WITH MIGRATION ================ 45060.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45061.3 LDB: Largest compute 128 load 0.040383 is 13.6% of average load 0.297663 LDB: Average compute 0.010226 is 3.4% of average load 0.297663 LDB: TIME 45061.3 LOAD: AVG 0.297663 MAX 0.319381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45061.3 LOAD: AVG 0.297663 MAX 0.319381 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45061.3 LOAD: AVG 0.297663 MAX 0.313939 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45061.3 LDB: =============== DONE WITH MIGRATION ================ 45061.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46261500 229.958 -289.438 -297.547 -289.438 -79.1127 29.7245 -297.547 29.7245 -536.339 GPRESSURE: 46261500 93.7484 -198.119 -335.995 -278.406 -19.5576 52.6274 -70.7644 -281.351 -378.17 PRESSAVG: 46261500 -2.79543 5.52267 -16.7518 5.52267 20.566 -27.2646 -16.7518 -27.2646 -5.69705 GPRESSAVG: 46261500 -2.39546 4.26744 -17.2601 7.10879 17.8097 -26.5284 -14.5847 -30.0722 -7.30703 TIMING: 46261500 CPU: 45062.1, 0.00839083/step Wall: 45062.1, 0.00839083/step, 8.71364 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46261500 1835.9854 10383.1837 6870.2023 81.3108 -67497.4406 -765.0482 0.0000 0.0000 21907.3978 -27184.4087 309.5845 -49091.8065 -27017.4246 310.1603 -128.4978 -101.3265 311060.8378 4.0245 2.7024 PRESSURE: 46262000 356.849 -178.587 309.161 -178.587 -151.848 284.272 309.161 284.272 -54.8526 GPRESSURE: 46262000 217.84 -36.2603 315.811 -100.495 -87.0709 233.139 400.097 110.632 72.7295 PRESSAVG: 46262000 -55.863 -22.7519 -15.9673 -22.7519 22.9749 -12.876 -15.9673 -12.876 -3.0688 GPRESSAVG: 46262000 -57.3537 -21.5213 -16.5055 -23.9211 23.3815 -13.7132 -15.493 -10.6187 -4.13689 TIMING: 46262000 CPU: 45066.2, 0.00838037/step Wall: 45066.2, 0.00838037/step, 8.70162 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46262000 1868.6519 10334.8316 6892.2254 81.2622 -67340.7145 -864.5408 0.0000 0.0000 22165.7976 -26862.4865 313.2361 -49028.2842 -26696.3374 310.7538 50.0493 67.8329 310954.9305 -11.9856 -12.7030 PRESSURE: 46262500 -634.944 -137.965 -247.776 -137.965 -59.5462 -45.9376 -247.776 -45.9376 -265.355 GPRESSURE: 46262500 -592.697 -223.795 -236.182 -159.627 -4.18261 100.045 -306.032 -59.4652 -267.735 PRESSAVG: 46262500 -12.6161 -57.7011 33.8344 -57.7011 36.3328 -8.50975 33.8344 -8.50975 29.8775 GPRESSAVG: 46262500 -14.6316 -57.829 33.1692 -61.2659 37.8083 -7.79789 34.8712 -8.8624 29.4606 TIMING: 46262500 CPU: 45070.4, 0.00839297/step Wall: 45070.4, 0.00839297/step, 8.71353 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46262500 1835.5670 10323.9557 6932.8889 84.7283 -67778.4998 -809.8819 0.0000 0.0000 22042.7298 -27368.5121 311.4969 -49411.2419 -27187.0194 311.0462 -319.9484 -288.2048 310594.1178 17.8647 17.5458 LDB: ============= START OF LOAD BALANCING ============== 45074.3 LDB: ============== END OF LOAD BALANCING =============== 45074.3 LDB: =============== DONE WITH MIGRATION ================ 45074.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45074.7 LDB: Largest compute 144 load 0.041789 is 14.1% of average load 0.296848 LDB: Average compute 0.010228 is 3.4% of average load 0.296848 LDB: TIME 45074.7 LOAD: AVG 0.296848 MAX 0.32104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45074.7 LOAD: AVG 0.296848 MAX 0.32104 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45074.7 LOAD: AVG 0.296848 MAX 0.312468 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45074.7 LDB: =============== DONE WITH MIGRATION ================ 45074.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46263000 131.847 -167.628 -211.69 -167.628 -106.282 -481.82 -211.69 -481.82 -680.488 GPRESSURE: 46263000 165.963 -45.1163 -159.557 -257.927 -164.761 -599.608 -201.98 -581.902 -691.519 PRESSAVG: 46263000 -28.7481 36.0935 -28.4061 36.0935 14.5476 -26.7664 -28.4061 -26.7664 -4.20423 GPRESSAVG: 46263000 -27.1572 36.0153 -28.9643 38.5611 12.7072 -26.7989 -29.8134 -26.157 -3.9829 TIMING: 46263000 CPU: 45074.6, 0.00839643/step Wall: 45074.6, 0.00839643/step, 8.71596 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46263000 1868.5696 10368.5800 6873.0790 77.1379 -67950.7515 -726.5549 0.0000 0.0000 21960.5482 -27529.3918 310.3356 -49489.9400 -27362.0034 309.8260 -218.3079 -230.1054 309483.9011 -6.1349 -6.1443 PRESSURE: 46263500 108.982 -142.966 0.910875 -142.966 187.143 191.04 0.910875 191.04 420.902 GPRESSURE: 46263500 224.513 -152.311 -107.292 -122.909 125.842 182.173 -63.9354 133.772 460.908 PRESSAVG: 46263500 25.4919 3.39221 -17.3789 3.39221 -14.4896 -32.0557 -17.3789 -32.0557 1.01644 GPRESSAVG: 46263500 23.5646 3.58211 -16.9021 4.67065 -15.5257 -31.9895 -18.1437 -30.0559 1.22094 TIMING: 46263500 CPU: 45078.8, 0.00835434/step Wall: 45078.8, 0.00835434/step, 8.6711 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46263500 1800.9637 10296.9913 6853.1473 87.1858 -67969.8575 -541.9640 0.0000 0.0000 21908.8452 -27564.6882 309.6050 -49473.5334 -27394.2512 309.0291 239.0089 270.4209 309652.5072 4.0062 3.0866 PRESSURE: 46264000 -32.5637 -231.553 104.751 -231.553 -265.795 -53.9862 104.751 -53.9862 -184.271 GPRESSURE: 46264000 46.2134 -141.367 99.7218 -138.294 -234.135 -185.424 -12.7294 -51.5111 -200.963 PRESSAVG: 46264000 -16.062 -54.9672 -88.3985 -54.9672 48.784 -32.193 -88.3985 -32.193 6.37301 GPRESSAVG: 46264000 -16.3656 -54.4944 -87.8913 -56.9159 49.1873 -31.4757 -88.6675 -31.2503 6.24286 TIMING: 46264000 CPU: 45083, 0.00839204/step Wall: 45083, 0.00839204/step, 8.70907 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46264000 1827.1900 10318.3995 6910.7452 71.2436 -67552.5322 -882.2675 0.0000 0.0000 22081.9220 -27225.2994 312.0508 -49307.2214 -27051.9805 309.0301 -160.8766 -129.6283 310217.9190 13.0317 13.0216 LDB: ============= START OF LOAD BALANCING ============== 45087.8 LDB: ============== END OF LOAD BALANCING =============== 45087.8 LDB: =============== DONE WITH MIGRATION ================ 45087.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45088.1 LDB: Largest compute 754 load 0.040539 is 13.6% of average load 0.297832 LDB: Average compute 0.010237 is 3.4% of average load 0.297832 LDB: TIME 45088.1 LOAD: AVG 0.297832 MAX 0.322237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45088.1 LOAD: AVG 0.297832 MAX 0.322237 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45088.1 LOAD: AVG 0.297832 MAX 0.31411 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45088.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45088.1 PRESSURE: 46264500 -461.544 -180.854 209.257 -180.854 -361.798 186.518 209.257 186.518 -603.55 GPRESSURE: 46264500 -287.124 -252.498 174.074 -249.508 -302.914 251.735 -16.3005 246.364 -699.807 PRESSAVG: 46264500 -82.0709 -39.8615 -59.7249 -39.8615 66.6479 -121.567 -59.7249 -121.567 21.3697 GPRESSAVG: 46264500 -81.2777 -39.3922 -60.274 -40.6099 66.0018 -122.777 -62.3595 -120.862 21.9237 TIMING: 46264500 CPU: 45087.2, 0.00840636/step Wall: 45087.2, 0.00840636/step, 8.72277 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46264500 1932.4996 10315.7144 6905.5077 83.6570 -67529.1726 -997.7287 0.0000 0.0000 21974.1431 -27315.3796 310.5277 -49289.5227 -27138.2490 310.8239 -475.6307 -429.9482 309116.7841 1.9822 2.2159 WRITING COORDINATES TO DCD FILE AT STEP 46265000 WRITING COORDINATES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46265000 -320.092 199.102 -52.1524 199.102 -183.834 56.2407 -52.1524 56.2407 -506.372 GPRESSURE: 46265000 -358.021 87.5364 -191.094 140.822 -24.6373 24.8949 -52.8931 325.198 -541.389 PRESSAVG: 46265000 42.5142 -23.9021 -92.8316 -23.9021 17.2767 -44.6583 -92.8316 -44.6583 -6.03063 GPRESSAVG: 46265000 40.8219 -23.7352 -93.4593 -25.1701 15.7221 -42.6197 -93.7039 -45.228 -5.59509 TIMING: 46265000 CPU: 45091.4, 0.0083774/step Wall: 45091.4, 0.0083774/step, 8.69155 hours remaining, 3851.804688 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: 46265000 1916.8190 10327.3605 6852.2640 85.5654 -67560.6656 -967.1761 0.0000 0.0000 21961.8907 -27383.9421 310.3546 -49345.8328 -27213.0147 309.6783 -336.7662 -308.0156 309980.8366 17.9201 16.9830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46265000 PRESSURE: 46265500 -23.4219 -445.618 -56.1794 -445.618 -143.42 98.7951 -56.1794 98.7951 -493.074 GPRESSURE: 46265500 -36.0639 -367.041 -128.715 -233.63 -129.199 274.652 56.7976 -55.1088 -490.261 PRESSAVG: 46265500 -11.8822 -82.8203 -50.3658 -82.8203 50.8727 0.550866 -50.3658 0.550866 -4.29163 GPRESSAVG: 46265500 -13.5083 -85.0632 -52.3932 -83.0978 51.216 1.23979 -49.3132 0.858063 -4.49631 TIMING: 46265500 CPU: 45095.6, 0.00833911/step Wall: 45095.6, 0.00833911/step, 8.65066 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46265500 1886.6582 10180.1605 6891.3166 86.9310 -67766.0539 -637.3329 0.0000 0.0000 22032.4807 -27325.8398 311.3521 -49358.3205 -27154.5503 309.7379 -219.9722 -218.5080 309449.8722 11.5663 11.0705 LDB: ============= START OF LOAD BALANCING ============== 45101.2 LDB: ============== END OF LOAD BALANCING =============== 45101.2 LDB: =============== DONE WITH MIGRATION ================ 45101.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45101.5 LDB: Largest compute 128 load 0.039070 is 13.1% of average load 0.298237 LDB: Average compute 0.010245 is 3.4% of average load 0.298237 LDB: TIME 45101.5 LOAD: AVG 0.298237 MAX 0.322354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45101.5 LOAD: AVG 0.298237 MAX 0.322354 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45101.5 LOAD: AVG 0.298237 MAX 0.314412 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45101.5 LDB: =============== DONE WITH MIGRATION ================ 45101.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46266000 -444.393 238.169 298.885 238.169 120.997 -59.9939 298.885 -59.9939 55.0107 GPRESSURE: 46266000 -308.414 361.767 323.209 169.807 -44.9715 -84.7599 97.8991 35.2497 124.454 PRESSAVG: 46266000 9.41011 -34.6469 -26.677 -34.6469 -28.4967 -38.3961 -26.677 -38.3961 -16.4836 GPRESSAVG: 46266000 7.5321 -35.5649 -27.4949 -33.3549 -28.1412 -38.591 -26.2956 -37.9127 -17.6226 TIMING: 46266000 CPU: 45099.8, 0.00845749/step Wall: 45099.8, 0.00845749/step, 8.7723 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46266000 1914.0003 10316.9253 6804.2230 86.9956 -67759.1787 -649.6036 0.0000 0.0000 22082.5022 -27204.1359 312.0590 -49286.6381 -27029.4091 310.7704 -89.4618 -76.3106 310048.6874 -11.8567 -12.7439 PRESSURE: 46266500 -530.265 -72.5821 94.7149 -72.5821 -667.026 -95.1365 94.7149 -95.1365 -111.42 GPRESSURE: 46266500 -483.855 170.22 -25.2076 -67.3129 -677.734 -122.456 -94.8156 73.2919 -93.1327 PRESSAVG: 46266500 14.3541 -42.7391 -57.2735 -42.7391 28.8973 28.9259 -57.2735 28.9259 8.85012 GPRESSAVG: 46266500 13.4639 -42.675 -57.1509 -42.6209 29.889 29.0328 -58.2928 28.3787 7.58213 TIMING: 46266500 CPU: 45104, 0.00838164/step Wall: 45104, 0.00838164/step, 8.69246 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46266500 1840.6700 10271.6872 6867.9088 80.0254 -67490.4992 -870.9674 0.0000 0.0000 21922.2691 -27378.9060 309.7947 -49301.1751 -27204.2532 311.7472 -436.2371 -418.2408 309969.4475 17.3672 16.9784 PRESSURE: 46267000 -104.919 194.972 -562.56 194.972 -85.8243 -35.6468 -562.56 -35.6468 540.733 GPRESSURE: 46267000 -120.584 185.479 -251.77 284.184 60.9158 -50.4956 -481.293 -70.9197 514.288 PRESSAVG: 46267000 4.71073 1.90861 -44.107 1.90861 15.005 -64.1561 -44.107 -64.1561 -0.745454 GPRESSAVG: 46267000 5.85755 1.308 -44.9605 -0.636351 13.4052 -65.1197 -43.2078 -62.9031 0.484829 TIMING: 46267000 CPU: 45108.2, 0.00841097/step Wall: 45108.2, 0.00841097/step, 8.7217 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46267000 1832.0522 10305.6635 6881.9341 75.3402 -67793.7565 -610.8733 0.0000 0.0000 22018.8180 -27290.8218 311.1590 -49309.6398 -27110.7138 309.9338 116.6633 151.5400 309687.1709 6.3234 6.5825 PRESSURE: 46267500 359.323 132.733 198.327 132.733 332.852 95.1802 198.327 95.1802 -178.353 GPRESSURE: 46267500 395.525 22.2549 82.6121 -73.8781 394.213 124.149 210.836 42.4916 -186.09 PRESSAVG: 46267500 4.27483 -31.9025 18.7374 -31.9025 17.5311 53.9649 18.7374 53.9649 6.68111 GPRESSAVG: 46267500 4.63662 -31.6928 18.0152 -32.6668 16.4533 54.2333 20.8081 55.1437 6.73869 TIMING: 46267500 CPU: 45112.4, 0.00841945/step Wall: 45112.4, 0.00841945/step, 8.72933 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46267500 1884.5773 10336.1608 6858.7718 72.2331 -67892.1727 -586.7790 0.0000 0.0000 22008.1847 -27319.0240 311.0088 -49327.2087 -27150.4799 310.7136 171.2741 201.2157 310685.7909 9.4957 9.2762 LDB: ============= START OF LOAD BALANCING ============== 45114.6 LDB: ============== END OF LOAD BALANCING =============== 45114.6 LDB: =============== DONE WITH MIGRATION ================ 45114.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45115 LDB: Largest compute 3216 load 0.038757 is 13.0% of average load 0.297113 LDB: Average compute 0.010213 is 3.4% of average load 0.297113 LDB: TIME 45115 LOAD: AVG 0.297113 MAX 0.316007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45115 LOAD: AVG 0.297113 MAX 0.316007 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45115 LOAD: AVG 0.297113 MAX 0.313062 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45115 LDB: =============== DONE WITH MIGRATION ================ 45115 Info: useSync: 1 useProxySync: 0 PRESSURE: 46268000 -569.996 206.788 117.055 206.788 67.2668 -23.7207 117.055 -23.7207 -769.445 GPRESSURE: 46268000 -550.177 180.929 34.1704 9.40277 120.483 -151.154 113.608 35.8448 -764.091 PRESSAVG: 46268000 -39.5189 56.5563 56.6872 56.5563 6.43644 -6.47889 56.6872 -6.47889 -0.293714 GPRESSAVG: 46268000 -39.1986 57.5344 56.8579 56.7586 7.85586 -8.66788 55.8532 -6.92646 0.275015 TIMING: 46268000 CPU: 45116.6, 0.00839749/step Wall: 45116.6, 0.00839749/step, 8.7054 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46268000 1858.1181 10401.0047 6852.3724 74.0600 -67976.3010 -654.5272 0.0000 0.0000 21933.2399 -27512.0331 309.9497 -49445.2730 -27332.4788 310.6218 -424.0581 -397.9283 310827.8031 -11.1254 -10.3559 PRESSURE: 46268500 -543.125 373.275 -235.051 373.275 -810.677 -86.6068 -235.051 -86.6068 -14.1838 GPRESSURE: 46268500 -515.312 345.571 -323.037 225.415 -730.625 -99.3753 -250.145 -230.162 -23.5134 PRESSAVG: 46268500 -2.36083 28.0825 -25.1128 28.0825 -57.7637 -53.7243 -25.1128 -53.7243 13.7953 GPRESSAVG: 46268500 -2.95665 27.7319 -26.1292 30.1357 -58.8814 -53.1455 -25.345 -52.0236 14.4452 TIMING: 46268500 CPU: 45120.8, 0.00846796/step Wall: 45120.8, 0.00846796/step, 8.77728 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46268500 1834.5375 10273.1935 6892.1802 82.7249 -67644.1190 -864.1487 0.0000 0.0000 21891.0838 -27534.5478 309.3540 -49425.6316 -27358.0084 309.3597 -455.9951 -423.1501 311720.0522 -15.4431 -15.7976 PRESSURE: 46269000 -212.862 -46.7683 227.291 -46.7683 -454.473 204.573 227.291 204.573 -200.078 GPRESSURE: 46269000 -253.675 5.53612 154.216 -148.547 -441.237 -4.16906 265.95 95.3581 -121.413 PRESSAVG: 46269000 18.8236 6.18881 -5.89426 6.18881 -0.838033 -40.5461 -5.89426 -40.5461 -8.66475 GPRESSAVG: 46269000 17.2587 6.11722 -3.17625 5.99524 -0.918898 -40.3338 -6.38375 -42.0299 -6.72301 TIMING: 46269000 CPU: 45125.1, 0.00848028/step Wall: 45125.1, 0.00848028/step, 8.78887 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46269000 1900.3096 10327.7760 6869.3809 84.3276 -67512.3112 -926.1467 0.0000 0.0000 21632.2950 -27624.3688 305.6969 -49256.6639 -27456.5528 308.1767 -289.1378 -272.1085 308371.9598 3.1069 3.2056 LDB: ============= START OF LOAD BALANCING ============== 45128.2 LDB: ============== END OF LOAD BALANCING =============== 45128.2 LDB: =============== DONE WITH MIGRATION ================ 45128.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45128.5 LDB: Largest compute 2937 load 0.041901 is 14.1% of average load 0.298191 LDB: Average compute 0.010265 is 3.4% of average load 0.298191 LDB: TIME 45128.5 LOAD: AVG 0.298191 MAX 0.326612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45128.5 LOAD: AVG 0.298191 MAX 0.326612 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45128.5 LOAD: AVG 0.298191 MAX 0.314491 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45128.5 LDB: =============== DONE WITH MIGRATION ================ 45128.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46269500 97.758 390.256 371.259 390.256 111.551 -189.247 371.259 -189.247 752.45 GPRESSURE: 46269500 147.499 365.62 467.92 357.16 232.645 -234.935 182.848 -263.849 601.169 PRESSAVG: 46269500 44.2201 0.6208 21.8368 0.6208 -48.1131 -21.1396 21.8368 -21.1396 18.3131 GPRESSAVG: 46269500 43.3134 0.516773 22.5467 0.236144 -47.138 -22.2972 23.0669 -21.182 17.5512 TIMING: 46269500 CPU: 45129.3, 0.00844053/step Wall: 45129.3, 0.00844053/step, 8.7465 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46269500 1885.7266 10174.6261 6849.3655 81.9019 -67914.8454 -561.1021 0.0000 0.0000 21828.7821 -27655.5454 308.4735 -49484.3276 -27479.5845 309.1247 320.5865 327.1043 309902.2432 4.8067 4.5755 WRITING COORDINATES TO DCD FILE AT STEP 46270000 WRITING COORDINATES TO RESTART FILE AT STEP 46270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46270000 -49.3593 -104.134 -244.341 -104.134 -113.257 72.0817 -244.341 72.0817 980.871 GPRESSURE: 46270000 103.033 -355.004 -183.026 -135.851 -46.6143 176.164 -174.199 -68.2171 823.937 PRESSAVG: 46270000 33.8177 41.2822 3.54025 41.2822 -33.9848 -60.6785 3.54025 -60.6785 -6.66557 GPRESSAVG: 46270000 31.4138 41.7073 2.26509 41.6629 -33.4491 -60.5067 2.66568 -60.1274 -7.39785 TIMING: 46270000 CPU: 45133.6, 0.00865011/step Wall: 45133.6, 0.00865011/step, 8.96247 hours remaining, 3851.804688 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: 46270000 1856.8122 10289.0986 6852.3658 79.8702 -67527.5569 -752.5463 0.0000 0.0000 21787.0749 -27414.8815 307.8842 -49201.9564 -27250.8041 309.2123 272.7518 293.4519 310383.1207 -2.2776 -3.1444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46270000 PRESSURE: 46270500 342.722 -516.602 114.662 -516.602 1100.97 -69.2551 114.662 -69.2551 567.103 GPRESSURE: 46270500 362 -439.531 169.416 -252.568 1016.52 -53.3868 126.803 -74.3994 593.983 PRESSAVG: 46270500 -7.30911 -10.7222 70.6257 -10.7222 14.5186 -50.0132 70.6257 -50.0132 27.0036 GPRESSAVG: 46270500 -8.56022 -6.90714 70.0424 -12.6854 13.0618 -48.3224 72.0983 -50.1841 29.4601 TIMING: 46270500 CPU: 45137.8, 0.00834687/step Wall: 45137.8, 0.00834687/step, 8.64713 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46270500 1874.3987 10266.0585 6823.6955 76.0995 -67877.6406 -527.1906 0.0000 0.0000 21912.2212 -27452.3578 309.6527 -49364.5789 -27278.8705 308.9238 670.2657 657.5024 309800.0397 11.4043 11.3205 LDB: ============= START OF LOAD BALANCING ============== 45141.7 LDB: ============== END OF LOAD BALANCING =============== 45141.7 LDB: =============== DONE WITH MIGRATION ================ 45141.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45142.1 LDB: Largest compute 144 load 0.040014 is 13.4% of average load 0.297944 LDB: Average compute 0.010273 is 3.4% of average load 0.297944 LDB: TIME 45142.1 LOAD: AVG 0.297944 MAX 0.32401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45142.1 LOAD: AVG 0.297944 MAX 0.32401 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45142.1 LOAD: AVG 0.297944 MAX 0.314223 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45142.1 LDB: =============== DONE WITH MIGRATION ================ 45142.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46271000 325.696 167.109 -4.47317 167.109 80.7756 -94.3142 -4.47317 -94.3142 -494.856 GPRESSURE: 46271000 313.722 435.136 -76.2619 69.9367 116.668 -187.065 99.853 214.239 -453.536 PRESSAVG: 46271000 61.5169 -34.8512 -35.3903 -34.8512 -9.21535 49.9908 -35.3903 49.9908 -4.42083 GPRESSAVG: 46271000 60.9684 -34.9956 -37.5612 -34.7869 -9.6619 48.1993 -34.0097 49.1794 -4.33165 TIMING: 46271000 CPU: 45142, 0.00841619/step Wall: 45142, 0.00841619/step, 8.71777 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46271000 1867.0649 10367.0243 6820.5317 71.3242 -67916.8281 -766.1823 0.0000 0.0000 21995.2087 -27561.8566 310.8254 -49557.0653 -27393.0947 309.5743 -29.4616 -7.7153 309553.8882 15.9602 15.6583 PRESSURE: 46271500 -479.765 118.227 -242.345 118.227 279.2 181.831 -242.345 181.831 699.408 GPRESSURE: 46271500 -348.104 27.2062 -351.479 273.965 314.329 -69.9679 -85.3608 244.986 616.198 PRESSAVG: 46271500 19.4501 -6.96155 15.4939 -6.96155 -9.49194 -35.6473 15.4939 -35.6473 -5.10116 GPRESSAVG: 46271500 20.9655 -6.82734 16.2919 -6.25713 -9.8848 -32.9758 15.8443 -38.4449 -4.42965 TIMING: 46271500 CPU: 45146.2, 0.00839316/step Wall: 45146.2, 0.00839316/step, 8.69275 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46271500 1833.7985 10331.9615 6827.2115 82.2821 -68195.6549 -596.0817 0.0000 0.0000 22116.7635 -27599.7195 312.5432 -49716.4830 -27427.4244 309.9812 166.2811 194.1409 309395.4401 1.6190 2.2170 PRESSURE: 46272000 563.657 263.774 150.751 263.774 -210.713 -186.835 150.751 -186.835 245.128 GPRESSURE: 46272000 538.573 192.464 115.894 109.1 -185.776 -236.973 138.481 -337.597 321.475 PRESSAVG: 46272000 -47.3178 59.5116 96.3517 59.5116 18.0385 -19.5562 96.3517 -19.5562 -5.62079 GPRESSAVG: 46272000 -46.3604 60.8424 95.7122 58.6883 17.8829 -22.6558 96.27 -19.1581 -4.85251 TIMING: 46272000 CPU: 45150.4, 0.00845787/step Wall: 45150.4, 0.00845787/step, 8.7586 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46272000 1859.9755 10439.1278 6818.0032 76.6820 -67867.2365 -603.2952 0.0000 0.0000 22099.0865 -27177.6567 312.2933 -49276.7432 -27007.9015 310.4306 199.3575 224.7571 310020.0065 -11.6334 -11.1100 LDB: ============= START OF LOAD BALANCING ============== 45155.2 LDB: ============== END OF LOAD BALANCING =============== 45155.2 LDB: =============== DONE WITH MIGRATION ================ 45155.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45155.5 LDB: Largest compute 3186 load 0.039081 is 13.1% of average load 0.297656 LDB: Average compute 0.010249 is 3.4% of average load 0.297656 LDB: TIME 45155.5 LOAD: AVG 0.297656 MAX 0.322194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45155.5 LOAD: AVG 0.297656 MAX 0.322194 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45155.5 LOAD: AVG 0.297656 MAX 0.313854 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45155.6 LDB: =============== DONE WITH MIGRATION ================ 45155.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46272500 -243.294 -40.8665 220.478 -40.8665 99.0821 -205.232 220.478 -205.232 -450.72 GPRESSURE: 46272500 -368.75 -20.4584 184.711 -88.7466 153.958 -205.067 155.524 -106.104 -364.813 PRESSAVG: 46272500 46.5799 59.0619 23.5578 59.0619 10.3396 -38.716 23.5578 -38.716 -15.2414 GPRESSAVG: 46272500 46.1114 58.0049 23.0283 60.8771 10.3877 -35.4277 24.0282 -36.5555 -16.061 TIMING: 46272500 CPU: 45154.7, 0.0084493/step Wall: 45154.7, 0.0084493/step, 8.74855 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46272500 1889.3217 10470.0843 6867.4787 79.0416 -67959.8381 -539.6915 0.0000 0.0000 21958.4882 -27235.1150 310.3065 -49193.6032 -27069.6708 311.5775 -198.3108 -193.2018 310275.0892 13.8927 13.4794 PRESSURE: 46273000 260.626 234.367 -561.084 234.367 -435.627 90.0417 -561.084 90.0417 -134.034 GPRESSURE: 46273000 241.578 362.93 -483.139 102.137 -357.044 135.151 -183.673 124.163 -71.4548 PRESSAVG: 46273000 43.2396 31.9752 -19.1089 31.9752 -41.9669 36.3732 -19.1089 36.3732 -6.00464 GPRESSAVG: 46273000 43.9351 30.3489 -18.5488 32.0804 -41.141 34.4508 -21.3798 36.3523 -6.34569 TIMING: 46273000 CPU: 45158.8, 0.00834321/step Wall: 45158.8, 0.00834321/step, 8.63754 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46273000 1884.0669 10419.6449 6871.0180 91.1678 -67810.9608 -768.6227 0.0000 0.0000 21980.8776 -27332.8084 310.6229 -49313.6860 -27156.1514 311.2188 -103.0116 -62.3071 310211.5186 -1.5773 -1.1838 PRESSURE: 46273500 461.155 328.905 -449.606 328.905 135.509 184.454 -449.606 184.454 396.141 GPRESSURE: 46273500 408.807 124.528 -372.918 399.772 119.397 179.081 -290.525 274.947 494.924 PRESSAVG: 46273500 19.0349 53.649 24.1973 53.649 9.1139 51.8593 24.1973 51.8593 19.5236 GPRESSAVG: 46273500 18.7484 52.5248 23.9818 51.2434 8.36198 52.5529 22.038 52.4337 20.2423 TIMING: 46273500 CPU: 45163, 0.0083663/step Wall: 45163, 0.0083663/step, 8.66028 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46273500 1907.3434 10414.6203 6883.8750 76.1379 -67921.7640 -682.6516 0.0000 0.0000 21931.1938 -27391.2452 309.9208 -49322.4391 -27220.6254 310.9099 330.9351 341.0427 309564.0119 15.8908 15.7842 LDB: ============= START OF LOAD BALANCING ============== 45168.6 LDB: ============== END OF LOAD BALANCING =============== 45168.6 LDB: =============== DONE WITH MIGRATION ================ 45168.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45168.9 LDB: Largest compute 2940 load 0.038762 is 12.9% of average load 0.299631 LDB: Average compute 0.010289 is 3.4% of average load 0.299631 LDB: TIME 45168.9 LOAD: AVG 0.299631 MAX 0.322839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45168.9 LOAD: AVG 0.299631 MAX 0.322839 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45168.9 LOAD: AVG 0.299631 MAX 0.315766 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45168.9 LDB: =============== DONE WITH MIGRATION ================ 45168.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46274000 73.6328 117.809 -148.997 117.809 167.237 107.047 -148.997 107.047 -114.758 GPRESSURE: 46274000 108.02 62.5348 -99.7122 191.538 137.62 243.989 -25.0423 -5.27685 -104.765 PRESSAVG: 46274000 45.4427 53.7049 39.3885 53.7049 3.44277 39.2411 39.3885 39.2411 5.36089 GPRESSAVG: 46274000 44.6968 53.3362 41.1694 54.2226 5.02155 40.1408 39.4283 36.2663 5.98633 TIMING: 46274000 CPU: 45167.2, 0.00838832/step Wall: 45167.2, 0.00838832/step, 8.68191 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46274000 1822.8801 10229.8170 6826.5453 77.3632 -67970.5148 -618.5993 0.0000 0.0000 22092.4644 -27540.0442 312.1998 -49632.5086 -27364.5811 309.4213 42.0373 46.9585 308371.4864 18.0821 18.5682 PRESSURE: 46274500 -291.963 -213.863 -28.6901 -213.863 -603.969 176.722 -28.6901 176.722 -382.226 GPRESSURE: 46274500 -355.23 -296.351 48.2509 100.276 -433.463 322.325 -266.468 8.11072 -438.223 PRESSAVG: 46274500 23.5293 61.8253 21.2554 61.8253 -59.6013 50.7584 21.2554 50.7584 -1.19616 GPRESSAVG: 46274500 23.9411 61.9201 21.1928 59.8981 -59.116 49.1248 24.4996 51.6199 -1.62888 TIMING: 46274500 CPU: 45171.4, 0.00834872/step Wall: 45171.4, 0.00834872/step, 8.63977 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46274500 1861.7571 10399.9639 6894.2021 79.2589 -67638.2756 -956.7849 0.0000 0.0000 21828.4991 -27531.3793 308.4695 -49359.8784 -27362.8090 309.9954 -426.0526 -408.9721 309101.1341 -12.4227 -12.2679 WRITING COORDINATES TO DCD FILE AT STEP 46275000 WRITING COORDINATES TO RESTART FILE AT STEP 46275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46275000 -871.943 49.5355 336.19 49.5355 -103.77 -13.716 336.19 -13.716 -864.622 GPRESSURE: 46275000 -981.097 22.787 164.183 92.5262 -128.228 -19.4064 171.767 -115.288 -708.537 PRESSAVG: 46275000 63.1434 35.5788 -5.77658 35.5788 -43.574 61.3878 -5.77658 61.3878 6.83731 GPRESSAVG: 46275000 65.3705 34.4126 -5.0457 35.2998 -44.0607 59.6867 -7.64715 61.915 5.62021 TIMING: 46275000 CPU: 45175.6, 0.00839355/step Wall: 45175.6, 0.00839355/step, 8.685 hours remaining, 3851.804688 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: 46275000 1911.7867 10332.7000 6864.7443 80.9487 -68007.9335 -738.6230 0.0000 0.0000 21811.4180 -27744.9587 308.2282 -49556.3767 -27573.7828 309.2813 -613.4450 -605.9540 309232.8914 8.8022 8.9767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46275000 PRESSURE: 46275500 -433.219 -28.053 21.5438 -28.053 -155.397 255.377 21.5438 255.377 121.194 GPRESSURE: 46275500 -378.65 219.776 -96.9896 30.2051 -55.2443 48.352 121.679 279.95 0.954676 PRESSAVG: 46275500 26.5054 5.83081 8.53875 5.83081 -55.8084 54.8908 8.53875 54.8908 -2.29032 GPRESSAVG: 46275500 25.1794 6.51951 8.48501 5.43751 -56.4834 54.2019 10.4466 52.8105 -1.12486 TIMING: 46275500 CPU: 45179.8, 0.00844473/step Wall: 45179.8, 0.00844473/step, 8.73678 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46275500 1922.0043 10201.4345 6861.2077 90.4356 -67793.8397 -796.7941 0.0000 0.0000 21895.3182 -27620.2335 309.4138 -49515.5517 -27450.5637 309.0235 -155.8075 -144.3131 308951.9068 -10.5311 -10.8096 LDB: ============= START OF LOAD BALANCING ============== 45182 LDB: ============== END OF LOAD BALANCING =============== 45182 LDB: =============== DONE WITH MIGRATION ================ 45182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45182.4 LDB: Largest compute 2940 load 0.036141 is 12.1% of average load 0.298596 LDB: Average compute 0.010261 is 3.4% of average load 0.298596 LDB: TIME 45182.4 LOAD: AVG 0.298596 MAX 0.3215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45182.4 LOAD: AVG 0.298596 MAX 0.3215 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45182.4 LOAD: AVG 0.298596 MAX 0.314946 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45182.4 LDB: =============== DONE WITH MIGRATION ================ 45182.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46276000 539.605 68.2616 -10.1585 68.2616 823.751 -29.5632 -10.1585 -29.5632 336.648 GPRESSURE: 46276000 486.188 280.01 163.311 59.1821 983.09 -45.1929 39.1403 -84.1264 251 PRESSAVG: 46276000 60.6121 62.0502 55.7036 62.0502 -49.6306 27.148 55.7036 27.148 16.8048 GPRESSAVG: 46276000 61.8717 61.0261 54.9801 60.065 -49.5978 26.996 56.951 26.7679 15.7061 TIMING: 46276000 CPU: 45184, 0.0084344/step Wall: 45184, 0.0084344/step, 8.72492 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46276000 1864.0023 10408.3300 6808.5990 82.3248 -68013.8218 -595.3877 0.0000 0.0000 21975.3105 -27470.6430 310.5442 -49445.9535 -27297.4205 309.7167 566.6679 573.4257 307566.4717 9.2621 9.3267 PRESSURE: 46276500 -230.566 199.953 -76.1809 199.953 -286.989 282.661 -76.1809 282.661 -272.199 GPRESSURE: 46276500 -259.032 192.622 -179.569 -18.7963 -117.724 351.182 22.2651 261.264 -400.225 PRESSAVG: 46276500 -23.2009 30.619 -1.69481 30.619 54.2531 -36.9372 -1.69481 -36.9372 -1.35117 GPRESSAVG: 46276500 -25.5321 30.1715 -1.3748 28.7149 53.877 -35.0536 -3.03874 -35.0918 -2.21959 TIMING: 46276500 CPU: 45188.2, 0.00840926/step Wall: 45188.2, 0.00840926/step, 8.69775 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46276500 1897.9431 10412.3798 6857.3901 87.4689 -67708.6682 -995.7127 0.0000 0.0000 22015.4913 -27433.7077 311.1120 -49449.1990 -27254.9766 310.6063 -263.2513 -258.9939 309239.7259 9.9004 8.7085 PRESSURE: 46277000 54.2034 -59.6428 33.7604 -59.6428 44.1002 -499.587 33.7604 -499.587 714.446 GPRESSURE: 46277000 -24.3766 28.9581 -61.3679 -133.164 118.838 -406.203 59.4648 -298.898 798.373 PRESSAVG: 46277000 42.1018 -30.2404 23.7259 -30.2404 6.61855 -37.2746 23.7259 -37.2746 30.2672 GPRESSAVG: 46277000 41.8885 -30.7193 23.6374 -29.6223 6.10446 -37.8541 22.2 -37.9162 31.1309 TIMING: 46277000 CPU: 45192.4, 0.00842084/step Wall: 45192.4, 0.00842084/step, 8.70855 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46277000 1841.6785 10393.6807 6825.2400 84.2505 -67560.6918 -970.4218 0.0000 0.0000 21988.3172 -27397.9468 310.7280 -49386.2639 -27231.3821 310.5740 270.9167 297.6113 309543.3199 26.3292 26.3746 LDB: ============= START OF LOAD BALANCING ============== 45195.5 LDB: ============== END OF LOAD BALANCING =============== 45195.5 LDB: =============== DONE WITH MIGRATION ================ 45195.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45195.8 LDB: Largest compute 3189 load 0.038705 is 13.0% of average load 0.297824 LDB: Average compute 0.010275 is 3.4% of average load 0.297824 LDB: TIME 45195.9 LOAD: AVG 0.297824 MAX 0.323618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45195.9 LOAD: AVG 0.297824 MAX 0.323618 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45195.9 LOAD: AVG 0.297824 MAX 0.313875 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45195.9 LDB: =============== DONE WITH MIGRATION ================ 45195.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46277500 -206.343 409.016 102.468 409.016 -612.192 -72.817 102.468 -72.817 45.1178 GPRESSURE: 46277500 -175.792 385.827 119.415 583.722 -561.059 -45.5431 299.656 -23.0244 -26.1877 PRESSAVG: 46277500 27.9134 -32.9553 2.11231 -32.9553 16.7426 24.2307 2.11231 24.2307 13.2297 GPRESSAVG: 46277500 27.4067 -37.138 0.0185137 -34.5092 17.7314 24.399 2.93489 22.651 14.5694 TIMING: 46277500 CPU: 45196.7, 0.00842846/step Wall: 45196.7, 0.00842846/step, 8.71526 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46277500 1909.9677 10440.7941 6881.1199 81.1573 -67719.6178 -789.3072 0.0000 0.0000 21964.2615 -27231.6246 310.3881 -49195.8861 -27063.0288 310.3719 -257.8055 -254.3464 309352.0203 19.2952 19.9025 PRESSURE: 46278000 -642.966 332.608 35.6149 332.608 -446.499 74.2432 35.6149 74.2432 -547.876 GPRESSURE: 46278000 -603.245 312.388 18.1239 267.885 -440.552 62.3514 32.8404 -35.5239 -545.521 PRESSAVG: 46278000 -20.2959 43.0836 41.9863 43.0836 -17.3344 2.31514 41.9863 2.31514 27.347 GPRESSAVG: 46278000 -21.9002 42.1771 43.7738 43.6484 -19.7083 2.13654 38.3482 -2.18371 27.6176 TIMING: 46278000 CPU: 45200.9, 0.00845733/step Wall: 45200.9, 0.00845733/step, 8.74394 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46278000 1880.7054 10354.2351 6847.6974 78.7897 -67668.1460 -897.2028 0.0000 0.0000 21815.6600 -27588.2612 308.2881 -49403.9212 -27411.7384 310.3230 -545.7804 -529.7728 310520.6981 -3.4278 -4.6636 PRESSURE: 46278500 464.299 165.935 318.896 165.935 285.435 -556.364 318.896 -556.364 350.219 GPRESSURE: 46278500 377.787 272.899 421.865 174.145 392.196 -575.651 313.66 -389.772 368.68 PRESSAVG: 46278500 -26.6529 -35.4395 -8.27567 -35.4395 34.715 -54.7402 -8.27567 -54.7402 8.28972 GPRESSAVG: 46278500 -29.8536 -34.9283 -9.97477 -34.3234 34.8288 -55.7813 -7.24211 -55.3497 8.19424 TIMING: 46278500 CPU: 45205.1, 0.00839175/step Wall: 45205.1, 0.00839175/step, 8.67497 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46278500 1844.5202 10387.8762 6812.7218 77.5331 -67927.5358 -592.2646 0.0000 0.0000 21928.2262 -27468.9230 309.8788 -49397.1492 -27305.6613 309.8339 366.6511 379.5545 309631.7062 5.4506 4.3898 LDB: ============= START OF LOAD BALANCING ============== 45209 LDB: ============== END OF LOAD BALANCING =============== 45209 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45209 LDB: ============= START OF LOAD BALANCING ============== 45209.3 LDB: Largest compute 144 load 0.038018 is 12.8% of average load 0.297012 LDB: Average compute 0.010227 is 3.4% of average load 0.297012 LDB: TIME 45209.3 LOAD: AVG 0.297012 MAX 0.315713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45209.3 LOAD: AVG 0.297012 MAX 0.315713 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45209.3 LOAD: AVG 0.297012 MAX 0.312978 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45209.3 LDB: =============== DONE WITH MIGRATION ================ 45209.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46279000 88.9746 -163.534 -140.106 -163.534 -192.954 5.16291 -140.106 5.16291 -163.53 GPRESSURE: 46279000 157.296 -292.455 13.491 -16.0792 -75.7033 -45.0102 -235.263 27.3935 -274.148 PRESSAVG: 46279000 44.7222 18.2718 74.1515 18.2718 -35.8287 40.675 74.1515 40.675 45.7449 GPRESSAVG: 46279000 45.6527 17.9095 70.8496 18.3127 -32.8527 39.8038 74.407 39.5908 44.9512 TIMING: 46279000 CPU: 45209.3, 0.00835639/step Wall: 45209.3, 0.00835639/step, 8.63725 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46279000 1857.4287 10275.3143 6827.6502 95.4472 -67785.3804 -777.8907 0.0000 0.0000 21853.6028 -27653.8279 308.8243 -49507.4307 -27485.6274 309.1195 -89.1700 -64.1850 310928.8023 18.2128 19.2504 PRESSURE: 46279500 578.539 166.597 -13.7533 166.597 -137.124 118.96 -13.7533 118.96 387.671 GPRESSURE: 46279500 330.751 150.599 78.548 99.9146 59.5637 -11.6176 87.9086 159.738 502.858 PRESSAVG: 46279500 -9.41109 59.563 36.5605 59.563 24.2659 -11.7137 36.5605 -11.7137 16.2735 GPRESSAVG: 46279500 -10.7297 60.1694 36.6363 59.0167 23.9003 -13.2133 37.6099 -13.6297 16.2507 TIMING: 46279500 CPU: 45213.5, 0.00839949/step Wall: 45213.5, 0.00839949/step, 8.68064 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46279500 1836.2815 10314.5161 6853.7621 81.0580 -67746.8045 -665.5417 0.0000 0.0000 21826.1172 -27500.6112 308.4359 -49326.7285 -27331.5383 309.0687 276.3622 297.7243 309311.6865 10.3761 9.8071 WRITING COORDINATES TO DCD FILE AT STEP 46280000 WRITING COORDINATES TO RESTART FILE AT STEP 46280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46280000 -142.841 -20.8283 304.241 -20.8283 -235.909 178.034 304.241 178.034 487.696 GPRESSURE: 46280000 -171.059 117.811 427.69 125.201 -192.019 163.159 200.687 191.976 468.826 PRESSAVG: 46280000 -5.52377 35.1777 64.9528 35.1777 10.112 -47.7831 64.9528 -47.7831 21.9389 GPRESSAVG: 46280000 -6.44763 37.7429 65.3738 37.6048 10.9402 -47.3257 65.4373 -49.6973 21.2862 TIMING: 46280000 CPU: 45217.7, 0.00843757/step Wall: 45217.7, 0.00843757/step, 8.71882 hours remaining, 3851.804688 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: 46280000 1872.6233 10358.9452 6819.5769 76.9483 -67835.2094 -695.6261 0.0000 0.0000 22091.0887 -27311.6531 312.1803 -49402.7417 -27132.8600 309.3219 36.3152 35.2492 310307.4549 8.8424 8.5929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46280000 LDB: ============= START OF LOAD BALANCING ============== 45222.4 LDB: ============== END OF LOAD BALANCING =============== 45222.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45222.4 LDB: ============= START OF LOAD BALANCING ============== 45222.8 LDB: Largest compute 1910 load 0.038719 is 13.0% of average load 0.298136 LDB: Average compute 0.010261 is 3.4% of average load 0.298136 LDB: TIME 45222.8 LOAD: AVG 0.298136 MAX 0.322554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45222.8 LOAD: AVG 0.298136 MAX 0.322554 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45222.8 LOAD: AVG 0.298136 MAX 0.314431 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45222.8 LDB: =============== DONE WITH MIGRATION ================ 45222.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46280500 -232.948 180.546 178.716 180.546 -96.7587 -574.533 178.716 -574.533 8.90275 GPRESSURE: 46280500 -191.879 60.1306 76.5991 25.8938 -109.042 -372.63 -127.853 -581.018 31.9293 PRESSAVG: 46280500 -23.3656 16.9638 41.5245 16.9638 9.02466 28.6613 41.5245 28.6613 8.90962 GPRESSAVG: 46280500 -24.5539 15.9446 40.4153 16.2221 8.57898 30.8763 40.7322 28.4515 8.9284 TIMING: 46280500 CPU: 45221.9, 0.00840026/step Wall: 45221.9, 0.00840026/step, 8.6791 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46280500 1892.7243 10455.3716 6797.7521 81.4916 -67726.3324 -913.4845 0.0000 0.0000 22147.2037 -27265.2737 312.9733 -49412.4773 -27090.3375 311.1285 -106.9346 -89.6642 309752.3149 -1.8104 -2.3488 PRESSURE: 46281000 -48.8085 -271.739 55.0364 -271.739 561.692 -133.429 55.0364 -133.429 182.209 GPRESSURE: 46281000 17.5763 -315.667 32.8961 -126.798 473.611 -111.505 -89.5816 -284.878 258.245 PRESSAVG: 46281000 -65.3257 42.8195 90.8414 42.8195 44.4617 11.6436 90.8414 11.6436 4.16554 GPRESSAVG: 46281000 -65.7967 42.896 90.4919 42.6578 47.4453 10.7883 90.9092 12.3195 2.81842 TIMING: 46281000 CPU: 45226.1, 0.00843667/step Wall: 45226.1, 0.00843667/step, 8.71554 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46281000 1814.0639 10319.9449 6835.2770 76.6661 -67757.7981 -818.5201 0.0000 0.0000 22055.4954 -27474.8710 311.6773 -49530.3663 -27303.5578 310.7854 231.6975 249.8109 309352.9660 -5.5661 -5.1777 PRESSURE: 46281500 -230.778 -263.966 -288.349 -263.966 -592.689 62.5816 -288.349 62.5816 -693.165 GPRESSURE: 46281500 -248.629 -125.152 -362.754 -283.733 -563.689 22.8115 -406.699 130.599 -633.581 PRESSAVG: 46281500 -14.804 -2.89705 4.86364 -2.89705 11.7637 33.2491 4.86364 33.2491 -12.0654 GPRESSAVG: 46281500 -14.0151 -3.8362 5.24547 -3.71991 12.896 32.6995 5.26771 33.8099 -11.1444 TIMING: 46281500 CPU: 45230.3, 0.00842147/step Wall: 45230.3, 0.00842147/step, 8.69868 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46281500 1874.0369 10285.3159 6884.7157 83.6224 -67753.4716 -982.5263 0.0000 0.0000 21945.7878 -27662.5191 310.1270 -49608.3070 -27495.5591 309.9797 -505.5438 -481.9668 308939.3333 -5.0353 -4.0878 LDB: ============= START OF LOAD BALANCING ============== 45235.9 LDB: ============== END OF LOAD BALANCING =============== 45235.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45235.9 LDB: ============= START OF LOAD BALANCING ============== 45236.2 LDB: Largest compute 1488 load 0.037926 is 12.7% of average load 0.297547 LDB: Average compute 0.010262 is 3.4% of average load 0.297547 LDB: TIME 45236.2 LOAD: AVG 0.297547 MAX 0.321802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45236.2 LOAD: AVG 0.297547 MAX 0.321802 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45236.2 LOAD: AVG 0.297547 MAX 0.313779 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45236.2 LDB: =============== DONE WITH MIGRATION ================ 45236.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46282000 635.736 -40.5418 358.696 -40.5418 700.403 -272.43 358.696 -272.43 -79.7909 GPRESSURE: 46282000 537.486 -41.2055 412.873 128.288 713.594 -245.835 296.057 -518.13 -39.8538 PRESSAVG: 46282000 -31.2357 20.4725 30.1145 20.4725 15.3148 31.6605 30.1145 31.6605 -7.26449 GPRESSAVG: 46282000 -30.3319 21.1728 27.1405 18.5471 15.1174 29.9835 30.5296 30.6417 -8.56021 TIMING: 46282000 CPU: 45234.5, 0.00841799/step Wall: 45234.5, 0.00841799/step, 8.69391 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46282000 1878.1141 10478.0192 6859.3870 79.6784 -68043.8545 -581.9364 0.0000 0.0000 21559.1567 -27771.4355 304.6633 -49330.5923 -27599.5795 308.9689 418.7829 403.7423 309004.2923 -7.7285 -7.9249 PRESSURE: 46282500 -7.89713 -224.128 -553.369 -224.128 -239.018 11.584 -553.369 11.584 -131.352 GPRESSURE: 46282500 -56.4244 41.198 -505.844 -228.717 -113.508 244.474 -290.885 -47.6388 -142.416 PRESSAVG: 46282500 -52.4959 41.709 -3.01981 41.709 54.6238 35.0606 -3.01981 35.0606 -1.82064 GPRESSAVG: 46282500 -55.6308 41.0405 -1.73307 42.2118 55.4542 33.0624 -2.23777 33.6485 -1.12416 TIMING: 46282500 CPU: 45238.7, 0.0084065/step Wall: 45238.7, 0.0084065/step, 8.68088 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46282500 1842.7729 10312.2259 6803.8472 85.1586 -67817.6127 -743.2768 0.0000 0.0000 21819.0128 -27697.8721 308.3355 -49516.8849 -27530.8050 308.5585 -126.0890 -104.1159 309020.6545 0.1024 -0.4336 PRESSURE: 46283000 0.500722 349.9 234.373 349.9 -69.7385 -195.154 234.373 -195.154 564.107 GPRESSURE: 46283000 40.7292 293.242 335.159 356.267 -33.0077 -167.322 308.26 -200.747 475.355 PRESSAVG: 46283000 -41.4549 9.78223 -6.1711 9.78223 36.4914 50.6461 -6.1711 50.6461 3.82872 GPRESSAVG: 46283000 -41.9591 10.116 -5.82019 10.3152 35.756 52.1206 -7.75513 49.7409 4.26903 TIMING: 46283000 CPU: 45242.9, 0.00839282/step Wall: 45242.9, 0.00839282/step, 8.66559 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46283000 1855.9768 10229.5188 6867.5491 78.3107 -68013.8459 -503.6477 0.0000 0.0000 22013.2644 -27472.8738 311.0806 -49486.1382 -27308.4887 308.8494 164.9563 161.0255 310144.0663 -0.3783 -0.6447 PRESSURE: 46283500 -76.5298 201.778 83.9661 201.778 -37.4918 170.387 83.9661 170.387 -526.325 GPRESSURE: 46283500 31.1552 10.7017 -89.7839 285.093 -186.651 222.039 70.4611 76.302 -498.217 PRESSAVG: 46283500 94.8273 30.8988 26.2532 30.8988 -8.62825 -27.7709 26.2532 -27.7709 17.7278 GPRESSAVG: 46283500 95.7074 31.0245 25.3491 29.0835 -7.39868 -27.403 24.935 -27.3425 17.4034 TIMING: 46283500 CPU: 45247.1, 0.00842644/step Wall: 45247.1, 0.00842644/step, 8.69913 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46283500 1854.1583 10265.2264 6841.2382 77.0385 -67676.3786 -740.9534 0.0000 0.0000 22009.5754 -27370.0953 311.0284 -49379.6707 -27208.0309 309.8889 -213.4490 -217.9040 309682.5292 34.6423 35.2374 LDB: ============= START OF LOAD BALANCING ============== 45249.4 LDB: ============== END OF LOAD BALANCING =============== 45249.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45249.4 LDB: ============= START OF LOAD BALANCING ============== 45249.7 LDB: Largest compute 144 load 0.040332 is 13.5% of average load 0.297762 LDB: Average compute 0.010258 is 3.4% of average load 0.297762 LDB: TIME 45249.7 LOAD: AVG 0.297762 MAX 0.326282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45249.7 LOAD: AVG 0.297762 MAX 0.326282 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45249.7 LOAD: AVG 0.297762 MAX 0.313501 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45249.7 LDB: =============== DONE WITH MIGRATION ================ 45249.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46284000 274.099 142.086 39.3022 142.086 -281.364 48.3529 39.3022 48.3529 80.2647 GPRESSURE: 46284000 221.465 194.95 238.612 58.9134 -242.734 92.5001 -17.664 -74.9525 117.526 PRESSAVG: 46284000 6.63386 8.717 -35.183 8.717 -7.51482 -26.1611 -35.183 -26.1611 -5.8105 GPRESSAVG: 46284000 4.07708 8.35404 -32.7309 8.45733 -6.28989 -26.4015 -32.4043 -28.4301 -5.77323 TIMING: 46284000 CPU: 45251.3, 0.00842539/step Wall: 45251.3, 0.00842539/step, 8.69687 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46284000 1816.6947 10353.0705 6867.0635 80.0119 -67805.4350 -648.3957 0.0000 0.0000 21761.3816 -27575.6087 307.5211 -49336.9902 -27402.7633 309.5933 24.3333 32.0857 309687.4543 -2.2305 -2.6620 PRESSURE: 46284500 -229.87 -130.183 236.021 -130.183 -534.356 33.5415 236.021 33.5415 -108.395 GPRESSURE: 46284500 -327.875 -193.84 200.586 -20.3252 -291.393 157.238 178.751 100.89 -237.247 PRESSAVG: 46284500 -10.4817 6.35393 53.5206 6.35393 12.3743 17.1596 53.5206 17.1596 6.67527 GPRESSAVG: 46284500 -11.4384 6.37473 53.1416 6.6153 11.4011 19.8198 52.8141 17.8795 6.06849 TIMING: 46284500 CPU: 45255.6, 0.00844283/step Wall: 45255.6, 0.00844283/step, 8.7137 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46284500 1869.1147 10346.7691 6862.1693 78.0513 -67741.9475 -742.0288 0.0000 0.0000 22001.0741 -27326.7979 310.9083 -49327.8720 -27150.8948 309.4332 -290.8736 -285.5050 310702.4457 2.8560 2.0104 WRITING COORDINATES TO DCD FILE AT STEP 46285000 WRITING COORDINATES TO RESTART FILE AT STEP 46285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46285000 -86.7154 26.1849 -171.488 26.1849 771.186 -40.5795 -171.488 -40.5795 191.419 GPRESSURE: 46285000 40.2497 4.26679 -112.912 2.99785 607.565 -171.296 -426.012 117.103 257.089 PRESSAVG: 46285000 -22.6359 -30.5891 -33.4151 -30.5891 28.8348 23.4239 -33.4151 23.4239 27.4735 GPRESSAVG: 46285000 -23.6922 -30.9312 -33.2798 -30.5787 28.6459 20.8308 -30.5367 24.9722 27.2184 TIMING: 46285000 CPU: 45259.8, 0.00841173/step Wall: 45259.8, 0.00841173/step, 8.68044 hours remaining, 3851.804688 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: 46285000 1844.8749 10516.4592 6834.3196 83.9501 -67564.2672 -870.9544 0.0000 0.0000 21805.5383 -27350.0796 308.1451 -49155.6179 -27189.3443 310.7980 291.9632 301.6347 309034.9195 11.2241 10.7240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46285000 LDB: ============= START OF LOAD BALANCING ============== 45262.8 LDB: ============== END OF LOAD BALANCING =============== 45262.8 LDB: =============== DONE WITH MIGRATION ================ 45262.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45263.2 LDB: Largest compute 2951 load 0.037391 is 12.5% of average load 0.298806 LDB: Average compute 0.010255 is 3.4% of average load 0.298806 LDB: TIME 45263.2 LOAD: AVG 0.298806 MAX 0.321382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45263.2 LOAD: AVG 0.298806 MAX 0.321382 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45263.2 LOAD: AVG 0.298806 MAX 0.314704 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45263.2 LDB: =============== DONE WITH MIGRATION ================ 45263.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46285500 -21.7073 319.97 -261.994 319.97 574.301 266.535 -261.994 266.535 578.379 GPRESSURE: 46285500 213.957 -132.941 -157.05 183.267 661.708 157.397 -200.525 83.651 315.364 PRESSAVG: 46285500 69.3543 -13.5526 4.53192 -13.5526 -56.5394 73.0033 4.53192 73.0033 -17.4407 GPRESSAVG: 46285500 68.7989 -12.369 4.4759 -12.1824 -56.1329 74.2626 4.29504 70.8182 -19.6205 TIMING: 46285500 CPU: 45264, 0.0084251/step Wall: 45264, 0.0084251/step, 8.69307 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46285500 1905.2891 10364.4758 6859.6081 81.5633 -67747.7526 -800.2751 0.0000 0.0000 21916.4326 -27420.6589 309.7122 -49337.0914 -27259.7127 309.8284 376.9909 397.0095 308457.4841 -1.5419 -2.3181 PRESSURE: 46286000 -57.0937 -103.753 637.55 -103.753 594.404 -291.032 637.55 -291.032 243.499 GPRESSURE: 46286000 3.07204 -145.076 513.606 -30.3533 482.304 -161.879 500.025 -153.581 356.881 PRESSAVG: 46286000 1.17097 -29.2249 12.4826 -29.2249 -43.5589 32.2858 12.4826 32.2858 -18.989 GPRESSAVG: 46286000 2.41604 -28.752 12.3379 -29.9532 -45.0135 32.9046 13.4993 31.7456 -16.1187 TIMING: 46286000 CPU: 45268.2, 0.00837886/step Wall: 45268.2, 0.00837886/step, 8.64419 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46286000 1827.5090 10446.7093 6882.4785 92.4646 -67557.6567 -944.3014 0.0000 0.0000 21937.9283 -27314.8684 310.0159 -49252.7966 -27144.1127 310.0880 260.2698 280.7523 309149.9460 -20.4590 -19.5721 PRESSURE: 46286500 67.8448 185.878 -339.587 185.878 -364.531 -471.745 -339.587 -471.745 -163.097 GPRESSURE: 46286500 -80.0192 187.945 -135.147 117.171 -203.507 -444.098 -339.402 -451.5 -194.625 PRESSAVG: 46286500 53.5697 31.5347 -30.3874 31.5347 -40.2791 -42.4006 -30.3874 -42.4006 14.7223 GPRESSAVG: 46286500 52.5917 30.374 -30.7001 29.7265 -41.1532 -45.0512 -29.2198 -43.0922 14.1228 TIMING: 46286500 CPU: 45272.4, 0.00842682/step Wall: 45272.4, 0.00842681/step, 8.69249 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46286500 1860.4300 10360.6845 6871.5491 85.0805 -67885.7071 -819.6611 0.0000 0.0000 22011.1592 -27516.4649 311.0508 -49527.6242 -27347.1735 309.1918 -153.2611 -159.3835 309137.5680 9.3376 8.5204 LDB: ============= START OF LOAD BALANCING ============== 45276.3 LDB: ============== END OF LOAD BALANCING =============== 45276.3 LDB: =============== DONE WITH MIGRATION ================ 45276.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45276.7 LDB: Largest compute 2942 load 0.038754 is 13.0% of average load 0.298252 LDB: Average compute 0.010243 is 3.4% of average load 0.298252 LDB: TIME 45276.7 LOAD: AVG 0.298252 MAX 0.325544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45276.7 LOAD: AVG 0.298252 MAX 0.325544 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45276.7 LOAD: AVG 0.298252 MAX 0.314506 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45276.7 LDB: =============== DONE WITH MIGRATION ================ 45276.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46287000 518.211 26.6902 -369.537 26.6902 -69.4389 -6.16729 -369.537 -6.16729 -233.77 GPRESSURE: 46287000 268.786 88.9506 -153.578 125.505 -30.654 -25.4094 -363.027 13.8807 -55.3087 PRESSAVG: 46287000 56.5693 57.1414 -35.335 57.1414 -97.6977 -14.3319 -35.335 -14.3319 -12.3631 GPRESSAVG: 46287000 57.3998 59.6544 -35.3028 59.0857 -97.6921 -12.9583 -34.4733 -16.5322 -11.9868 TIMING: 46287000 CPU: 45276.6, 0.00845225/step Wall: 45276.6, 0.00845226/step, 8.71756 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46287000 1858.4381 10346.6776 6892.3289 72.5195 -68104.5999 -539.8634 0.0000 0.0000 21943.3490 -27531.1503 310.0925 -49474.4992 -27359.5518 309.1456 71.6676 60.9410 309576.1903 -17.8305 -17.4264 PRESSURE: 46287500 410.458 81.0401 -330.602 81.0401 483.085 331.491 -330.602 331.491 717.077 GPRESSURE: 46287500 396.303 339.752 -425.067 160.807 782.242 433.824 -292.073 222.252 564.116 PRESSAVG: 46287500 20.3187 20.0384 -33.3275 20.0384 10.0075 -66.4939 -33.3275 -66.4939 17.7995 GPRESSAVG: 46287500 19.4145 21.0346 -32.4637 22.782 7.89835 -68.8598 -33.4856 -67.9891 15.7962 TIMING: 46287500 CPU: 45280.9, 0.00850059/step Wall: 45280.9, 0.00850059/step, 8.76623 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46287500 1923.4661 10279.6786 6888.1955 84.9680 -68111.2586 -307.6885 0.0000 0.0000 21979.5091 -27263.1298 310.6035 -49242.6389 -27092.0164 310.3078 536.8736 580.8871 309672.7698 16.0419 14.3697 PRESSURE: 46288000 -171.652 513.879 -98.555 513.879 300.102 -181.431 -98.555 -181.431 12.7137 GPRESSURE: 46288000 -292.118 660.875 -75.5364 281.257 400.797 -180.232 -51.0654 -95.4547 221.882 PRESSAVG: 46288000 21.667 17.6163 -62.3922 17.6163 -10.9662 -58.7337 -62.3922 -58.7337 -6.13951 GPRESSAVG: 46288000 20.7489 17.7873 -63.1262 17.8985 -10.7624 -60.7767 -63.6314 -57.1091 -6.16999 TIMING: 46288000 CPU: 45285.1, 0.00847075/step Wall: 45285.1, 0.00847075/step, 8.73429 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46288000 1870.2857 10486.1280 6847.5459 77.7206 -67659.5566 -643.1714 0.0000 0.0000 21923.6197 -27097.4281 309.8137 -49021.0478 -26928.2556 311.2842 47.0548 110.1868 311127.9653 1.5204 1.2721 LDB: ============= START OF LOAD BALANCING ============== 45289.8 LDB: ============== END OF LOAD BALANCING =============== 45289.8 LDB: =============== DONE WITH MIGRATION ================ 45289.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45290.2 LDB: Largest compute 131 load 0.037499 is 12.7% of average load 0.296400 LDB: Average compute 0.010199 is 3.4% of average load 0.296400 LDB: TIME 45290.2 LOAD: AVG 0.2964 MAX 0.319717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45290.2 LOAD: AVG 0.2964 MAX 0.319717 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45290.2 LOAD: AVG 0.2964 MAX 0.312536 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45290.2 LDB: =============== DONE WITH MIGRATION ================ 45290.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46288500 -53.7993 678.149 -6.43832 678.149 -296.474 -129.455 -6.43832 -129.455 197.116 GPRESSURE: 46288500 -57.5981 531.983 2.56197 551.689 -178.468 60.8741 -271.378 -302.347 127.824 PRESSAVG: 46288500 21.3876 34.6854 -3.35304 34.6854 -62.3439 -14.7953 -3.35304 -14.7953 -24.4997 GPRESSAVG: 46288500 23.2863 33.37 -2.39854 34.241 -61.8339 -12.4958 -3.25944 -17.5016 -23.3905 TIMING: 46288500 CPU: 45289.3, 0.0084174/step Wall: 45289.3, 0.0084174/step, 8.67811 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46288500 1865.1377 10409.3208 6940.4115 79.0524 -67630.3603 -759.6560 0.0000 0.0000 22129.5973 -26966.4964 312.7245 -49096.0938 -26789.2275 311.8718 -51.0522 -36.0806 310879.2621 -21.8187 -20.6460 PRESSURE: 46289000 223.294 98.6973 -78.9104 98.6973 207.987 30.5125 -78.9104 30.5125 -471.786 GPRESSURE: 46289000 238.908 151.072 -93.3909 65.1015 213.196 118.434 120.383 101.189 -390.978 PRESSAVG: 46289000 4.81423 21.6617 -29.51 21.6617 -22.9325 -25.9845 -29.51 -25.9845 11.3737 GPRESSAVG: 46289000 2.97866 21.8789 -29.3777 20.8801 -23.2667 -30.0594 -28.9188 -25.6768 11.972 TIMING: 46289000 CPU: 45293.5, 0.00841121/step Wall: 45293.5, 0.00841121/step, 8.67056 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46289000 1900.4399 10197.8168 6890.4247 96.5971 -67512.3388 -810.3981 0.0000 0.0000 21829.2664 -27408.1920 308.4804 -49237.4584 -27234.8807 311.3715 -13.5017 20.3756 309753.6780 -2.2482 -2.7720 PRESSURE: 46289500 298.43 -17.2034 411.343 -17.2034 231.338 210.264 411.343 210.264 1237.69 GPRESSURE: 46289500 229.153 -14.4035 433.23 -15.8713 453.241 236.898 321.461 84.0175 1117.27 PRESSAVG: 46289500 -23.5262 27.7135 25.6603 27.7135 -12.6862 -21.6901 25.6603 -21.6901 -16.8758 GPRESSAVG: 46289500 -23.0763 26.6827 24.1319 26.4118 -11.9592 -20.7287 23.7708 -22.4368 -17.45 TIMING: 46289500 CPU: 45297.7, 0.00840314/step Wall: 45297.7, 0.00840314/step, 8.66107 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46289500 1829.8881 10350.8590 6865.1656 93.1284 -67827.4833 -621.8681 0.0000 0.0000 21770.7413 -27539.5691 307.6533 -49310.3103 -27373.8799 309.4251 589.1529 599.8895 309085.9380 -17.6960 -17.4952 LDB: ============= START OF LOAD BALANCING ============== 45303.3 LDB: ============== END OF LOAD BALANCING =============== 45303.3 LDB: =============== DONE WITH MIGRATION ================ 45303.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45303.6 LDB: Largest compute 3250 load 0.039397 is 13.2% of average load 0.298856 LDB: Average compute 0.010279 is 3.4% of average load 0.298856 LDB: TIME 45303.7 LOAD: AVG 0.298856 MAX 0.324199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45303.7 LOAD: AVG 0.298856 MAX 0.324199 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45303.7 LOAD: AVG 0.298856 MAX 0.314282 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45303.7 LDB: =============== DONE WITH MIGRATION ================ 45303.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46290000 WRITING COORDINATES TO RESTART FILE AT STEP 46290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46290000 -30.5189 -349.065 -195.307 -349.065 -182.246 552.757 -195.307 552.757 347.137 GPRESSURE: 46290000 52.3816 -326.362 -232.442 -92.4168 -290.007 488.745 -182.432 640.14 478.553 PRESSAVG: 46290000 16.7594 6.47126 36.6105 6.47126 10.0948 29.8523 36.6105 29.8523 1.24713 GPRESSAVG: 46290000 15.4279 8.42499 37.6067 6.26241 8.85048 29.8264 36.2068 29.3494 0.00369822 TIMING: 46290000 CPU: 45301.9, 0.00847547/step Wall: 45301.9, 0.00847547/step, 8.73444 hours remaining, 3851.804688 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: 46290000 1876.2404 10340.0419 6901.8144 85.8174 -68011.9006 -539.9094 0.0000 0.0000 21891.4297 -27456.4662 309.3588 -49347.8959 -27296.1442 309.3030 44.7909 80.3092 308943.8057 9.3671 8.0940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46290000 PRESSURE: 46290500 -529.542 110.148 152.043 110.148 -290.043 126.936 152.043 126.936 -305.579 GPRESSURE: 46290500 -441.188 58.2999 -58.4582 205.213 -330.838 124.021 17.066 275.459 -294.211 PRESSAVG: 46290500 25.9749 26.7582 45.5812 26.7582 9.41684 51.9828 45.5812 51.9828 4.56544 GPRESSAVG: 46290500 25.1728 27.437 45.1324 24.8374 9.79327 51.0137 44.1642 53.4386 5.00791 TIMING: 46290500 CPU: 45306.1, 0.00839178/step Wall: 45306.1, 0.00839178/step, 8.64703 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46290500 1851.8375 10235.1213 6859.5086 81.7697 -67918.0314 -659.3438 0.0000 0.0000 22111.3659 -27437.7723 312.4669 -49549.1382 -27264.3684 309.7013 -375.0549 -355.4122 309597.3372 13.3191 13.3247 PRESSURE: 46291000 382.082 -24.0474 222.947 -24.0474 -53.6963 -309.32 222.947 -309.32 -87.9179 GPRESSURE: 46291000 414.232 27.0783 243.293 -208.386 -109.384 -268.062 272.511 -296.435 8.23666 PRESSAVG: 46291000 16.5784 50.5048 67.9028 50.5048 -25.3651 44.3603 67.9028 44.3603 22.9578 GPRESSAVG: 46291000 19.5694 48.2529 67.5978 52.0374 -26.594 45.573 67.9609 42.4849 22.4757 TIMING: 46291000 CPU: 45310.3, 0.00837873/step Wall: 45310.3, 0.00837873/step, 8.63242 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46291000 1802.9948 10173.4025 6917.8120 73.0096 -68079.3622 -521.4003 0.0000 0.0000 22033.6660 -27599.8776 311.3689 -49633.5436 -27428.6106 309.1149 80.1559 104.3617 309013.2504 4.7237 5.1504 PRESSURE: 46291500 -408.283 -159.32 178.259 -159.32 -318.429 19.9257 178.259 19.9257 83.8715 GPRESSURE: 46291500 -358.466 -68.0355 231.577 -8.93793 -241.252 14.51 133.051 46.157 -49.4634 PRESSAVG: 46291500 -27.6917 1.24177 11.9507 1.24177 16.8659 9.73591 11.9507 9.73591 -15.1467 GPRESSAVG: 46291500 -28.8474 0.18893 13.4473 1.15561 17.057 7.82129 12.481 11.5058 -14.6292 TIMING: 46291500 CPU: 45314.5, 0.00842081/step Wall: 45314.5, 0.00842081/step, 8.67461 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46291500 1866.2347 10393.5728 6901.2813 84.2870 -67805.4528 -744.1466 0.0000 0.0000 21786.0622 -27518.1613 307.8698 -49304.2235 -27350.6551 308.2838 -214.2802 -216.3938 309753.0212 -8.6575 -8.8066 LDB: ============= START OF LOAD BALANCING ============== 45316.8 LDB: ============== END OF LOAD BALANCING =============== 45316.8 LDB: =============== DONE WITH MIGRATION ================ 45316.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45317.1 LDB: Largest compute 3186 load 0.039043 is 13.1% of average load 0.297014 LDB: Average compute 0.010238 is 3.4% of average load 0.297014 LDB: TIME 45317.1 LOAD: AVG 0.297014 MAX 0.316625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45317.1 LOAD: AVG 0.297014 MAX 0.316625 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45317.1 LOAD: AVG 0.297014 MAX 0.3133 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45317.1 LDB: =============== DONE WITH MIGRATION ================ 45317.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46292000 -226.6 -148.762 223.63 -148.762 100.571 -345.968 223.63 -345.968 28.0191 GPRESSURE: 46292000 -153.509 -107.298 261.488 -148.693 73.4312 -468.769 365.611 -210.867 132.607 PRESSAVG: 46292000 21.7429 4.65075 45.3452 4.65075 6.23332 -47.8271 45.3452 -47.8271 16.1158 GPRESSAVG: 46292000 22.6987 7.31015 44.5517 5.35572 6.07342 -46.4234 45.7495 -48.3151 17.6008 TIMING: 46292000 CPU: 45318.8, 0.00846219/step Wall: 45318.8, 0.00846219/step, 8.71605 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46292000 1876.7465 10367.1469 6869.2860 74.5732 -67467.0719 -880.1338 0.0000 0.0000 21984.3113 -27175.1419 310.6714 -49159.4532 -27003.3204 309.6613 -32.6701 17.5099 311514.3813 14.6974 15.4577 PRESSURE: 46292500 241.361 -81.3254 -335.309 -81.3254 13.8999 -216.955 -335.309 -216.955 58.658 GPRESSURE: 46292500 274.52 -15.3554 -410.416 -87.8101 81.9714 -218.411 -217.871 -186.635 12.404 PRESSAVG: 46292500 27.3725 -22.0669 1.94737 -22.0669 -51.4403 -33.2474 1.94737 -33.2474 -5.25083 GPRESSAVG: 46292500 26.6034 -23.7483 2.5201 -20.7985 -52.6171 -34.1301 2.92574 -34.415 -5.0571 TIMING: 46292500 CPU: 45323, 0.00844065/step Wall: 45323, 0.00844065/step, 8.6927 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46292500 1806.2927 10197.8778 6864.7002 92.8052 -67552.1665 -619.3820 0.0000 0.0000 22003.4591 -27206.4134 310.9420 -49209.8726 -27031.7693 310.2922 104.6396 122.9650 310870.2823 -9.7729 -10.3569 PRESSURE: 46293000 267.053 -135.154 458.567 -135.154 758.479 -368.059 458.567 -368.059 -19.6815 GPRESSURE: 46293000 463.504 -14.8853 516.161 -190.624 686.244 -375.915 294.613 -416.861 -107.908 PRESSAVG: 46293000 49.6622 42.5508 70.1152 42.5508 -27.0072 -55.4403 70.1152 -55.4403 6.68781 GPRESSAVG: 46293000 48.9283 42.9462 69.1859 41.9898 -28.2798 -54.6414 69.2085 -55.2577 6.89779 TIMING: 46293000 CPU: 45327.2, 0.00845714/step Wall: 45327.2, 0.00845713/step, 8.7085 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46293000 1846.1450 10247.4595 6903.6107 79.2420 -67765.4506 -531.0372 0.0000 0.0000 21805.3891 -27414.6415 308.1430 -49220.0306 -27238.1106 310.0592 335.2836 347.2805 310027.7831 9.7809 9.1821 LDB: ============= START OF LOAD BALANCING ============== 45330.3 LDB: ============== END OF LOAD BALANCING =============== 45330.3 LDB: =============== DONE WITH MIGRATION ================ 45330.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45330.6 LDB: Largest compute 3186 load 0.039086 is 13.2% of average load 0.296760 LDB: Average compute 0.010206 is 3.4% of average load 0.296760 LDB: TIME 45330.6 LOAD: AVG 0.29676 MAX 0.317281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45330.6 LOAD: AVG 0.29676 MAX 0.317281 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45330.6 LOAD: AVG 0.29676 MAX 0.312669 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45330.6 LDB: =============== DONE WITH MIGRATION ================ 45330.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46293500 -202.321 68.6808 -69.7223 68.6808 -643.494 -50.857 -69.7223 -50.857 83.7801 GPRESSURE: 46293500 -206.411 148.558 -176.617 76.1016 -602.482 -23.5796 -120.269 -165.763 153.815 PRESSAVG: 46293500 64.6756 7.74275 68.1939 7.74275 -64.058 -40.246 68.1939 -40.246 1.38804 GPRESSAVG: 46293500 65.5297 8.09327 68.9351 9.10573 -63.8357 -43.8109 67.6964 -39.3077 3.21889 TIMING: 46293500 CPU: 45331.4, 0.00837562/step Wall: 45331.4, 0.00837562/step, 8.6234 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46293500 1836.4590 10175.6320 6840.4477 74.6472 -67427.2964 -753.9853 0.0000 0.0000 21818.8617 -27435.2342 308.3334 -49254.0958 -27262.5466 308.8555 -254.0115 -218.3593 310316.0704 0.6686 1.6376 PRESSURE: 46294000 -485.674 -40.6805 -412.199 -40.6805 515.628 -423.49 -412.199 -423.49 42.8151 GPRESSURE: 46294000 -362.9 -22.9189 -389.831 -145.247 482.443 -383.774 -76.3999 -192.477 83.6214 PRESSAVG: 46294000 -20.9342 57.1067 35.8486 57.1067 27.1821 -8.58584 35.8486 -8.58584 12.8854 GPRESSAVG: 46294000 -19.2778 57.0998 35.4554 55.7955 24.8894 -8.43695 38.4028 -9.22793 11.9372 TIMING: 46294000 CPU: 45335.6, 0.00840899/step Wall: 45335.6, 0.00840899/step, 8.65659 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46294000 1822.2120 10260.1484 6831.2096 94.2160 -67849.1296 -689.5371 0.0000 0.0000 21987.7797 -27543.1010 310.7204 -49530.8806 -27361.7789 308.9480 24.2562 67.7213 309522.4681 6.3778 5.8496 PRESSURE: 46294500 398.713 250.331 645.262 250.331 245.267 238.115 645.262 238.115 227.155 GPRESSURE: 46294500 382.487 102.975 558.817 148.072 301.931 199.251 649.788 222.231 195.932 PRESSAVG: 46294500 54.0239 33.4707 45.5172 33.4707 -49.0925 -37.1371 45.5172 -37.1371 -26.7742 GPRESSAVG: 46294500 53.8646 33.8547 45.4109 32.9964 -49.3832 -36.4971 43.9483 -37.4005 -27.2384 TIMING: 46294500 CPU: 45339.8, 0.00844356/step Wall: 45339.8, 0.00844356/step, 8.691 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46294500 1843.1265 10297.2509 6887.8778 83.5408 -67810.2923 -612.4711 0.0000 0.0000 21678.7734 -27632.1941 306.3537 -49310.9675 -27470.2651 308.7406 290.3785 293.4498 309559.6441 -7.2809 -7.5857 LDB: ============= START OF LOAD BALANCING ============== 45343.8 LDB: ============== END OF LOAD BALANCING =============== 45343.8 LDB: =============== DONE WITH MIGRATION ================ 45343.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45344.1 LDB: Largest compute 3186 load 0.038763 is 13.0% of average load 0.298638 LDB: Average compute 0.010263 is 3.4% of average load 0.298638 LDB: TIME 45344.1 LOAD: AVG 0.298638 MAX 0.319764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45344.1 LOAD: AVG 0.298638 MAX 0.319764 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45344.1 LOAD: AVG 0.298638 MAX 0.314883 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45344.1 LDB: =============== DONE WITH MIGRATION ================ 45344.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46295000 WRITING COORDINATES TO RESTART FILE AT STEP 46295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46295000 271.481 -33.6218 -447.938 -33.6218 -213.385 77.9368 -447.938 77.9368 -57.321 GPRESSURE: 46295000 309.139 -119.478 -523.045 22.5263 -286.111 -39.2483 -287.233 88.1777 61.8624 PRESSAVG: 46295000 104.383 88.5204 21.2731 88.5204 -42.2013 -25.2712 21.2731 -25.2712 -10.4881 GPRESSAVG: 46295000 104.26 89.0418 22.0029 90.1423 -41.4033 -28.0539 21.46 -25.6646 -9.72509 TIMING: 46295000 CPU: 45344.2, 0.00871449/step Wall: 45344.2, 0.00871449/step, 8.96866 hours remaining, 3851.804688 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: 46295000 1874.4928 10387.9312 6856.1496 87.5581 -67959.7236 -601.0981 0.0000 0.0000 22109.7938 -27244.8961 312.4447 -49354.6899 -27075.7110 310.0957 0.2581 28.2965 308768.7326 17.2311 17.7106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46295000 PRESSURE: 46295500 330.703 -272.292 -97.4979 -272.292 171.408 244.901 -97.4979 244.901 -105.527 GPRESSURE: 46295500 310.991 -316.861 21.3134 -197.83 156.213 150.12 -328.688 214.316 -42.2586 PRESSAVG: 46295500 55.3384 64.3074 49.7355 64.3074 -20.3043 -5.97347 49.7355 -5.97347 18.8295 GPRESSAVG: 46295500 55.2124 66.5129 50.44 67.9645 -19.0237 -6.73594 49.6516 -6.50231 19.066 TIMING: 46295500 CPU: 45348.4, 0.0084664/step Wall: 45348.4, 0.0084664/step, 8.71216 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46295500 1876.8932 10383.3227 6870.6587 82.4072 -68020.2958 -494.4501 0.0000 0.0000 22007.5168 -27293.9473 310.9993 -49301.4641 -27127.6366 309.3704 132.1948 141.6482 309242.7213 17.9545 18.4183 PRESSURE: 46296000 30.7752 405.243 -3.78598 405.243 -93.6072 -265.337 -3.78598 -265.337 -9.05406 GPRESSURE: 46296000 211.069 409.611 -5.78561 333.582 -136.548 -262.026 76.9899 -432.231 -71.4726 PRESSAVG: 46296000 90.5087 59.0417 33.7956 59.0417 -47.6407 -35.6266 33.7956 -35.6266 -2.97131 GPRESSAVG: 46296000 91.8075 58.3937 33.775 60.0027 -46.8724 -34.8173 35.2869 -35.7938 -1.69475 TIMING: 46296000 CPU: 45352.6, 0.00838914/step Wall: 45352.6, 0.00838914/step, 8.6315 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46296000 1839.3051 10265.1065 6887.8600 79.0306 -67620.1442 -813.1002 0.0000 0.0000 21903.9043 -27458.0379 309.5351 -49361.9422 -27280.2511 309.5330 -23.9620 1.0161 311052.1075 13.2989 14.4135 LDB: ============= START OF LOAD BALANCING ============== 45357.4 LDB: ============== END OF LOAD BALANCING =============== 45357.4 LDB: =============== DONE WITH MIGRATION ================ 45357.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45357.7 LDB: Largest compute 138 load 0.040801 is 13.7% of average load 0.296931 LDB: Average compute 0.010219 is 3.4% of average load 0.296931 LDB: TIME 45357.7 LOAD: AVG 0.296931 MAX 0.318611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45357.7 LOAD: AVG 0.296931 MAX 0.318611 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45357.7 LOAD: AVG 0.296931 MAX 0.312932 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45357.7 LDB: =============== DONE WITH MIGRATION ================ 45357.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46296500 189.755 -108.609 -170.204 -108.609 79.4354 -339.912 -170.204 -339.912 34.061 GPRESSURE: 46296500 112.024 1.43877 89.6437 -122.284 81.3708 -334.63 -82.4435 -11.0307 143.466 PRESSAVG: 46296500 29.0962 50.6728 71.3923 50.6728 -29.9955 -2.82044 71.3923 -2.82044 -13.9146 GPRESSAVG: 46296500 28.082 51.2052 71.3621 51.3519 -31.0507 -2.52368 70.4927 -2.26037 -15.2674 TIMING: 46296500 CPU: 45356.8, 0.00837116/step Wall: 45356.8, 0.00837116/step, 8.61183 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46296500 1873.6241 10210.1162 6807.5975 78.2824 -67886.3571 -385.5534 0.0000 0.0000 22035.6492 -27266.6411 311.3969 -49302.2903 -27093.7148 309.0779 101.0838 112.2868 312631.9824 -4.9380 -6.0787 PRESSURE: 46297000 310.991 46.212 58.0795 46.212 -124.152 136.012 58.0795 136.012 -332.707 GPRESSURE: 46297000 277.864 -1.20905 94.6752 -63.2124 -111.413 192.135 149.106 27.3479 -272.077 PRESSAVG: 46297000 109.592 -15.4609 -9.70388 -15.4609 20.4998 -73.3219 -9.70388 -73.3219 -8.88123 GPRESSAVG: 46297000 108.952 -18.7126 -8.39668 -16.1492 20.3564 -73.2687 -11.5889 -74.5721 -8.96501 TIMING: 46297000 CPU: 45361, 0.00847203/step Wall: 45361, 0.00847204/step, 8.71443 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46297000 1939.4370 10433.1101 6893.9198 96.7133 -67719.4976 -719.5360 0.0000 0.0000 22039.5172 -27036.3363 311.4515 -49075.8535 -26869.9263 311.0694 -48.6226 -35.2088 310147.6804 40.4035 40.1145 PRESSURE: 46297500 225.727 247.813 -522.985 247.813 -24.6385 -7.04868 -522.985 -7.04868 422.1 GPRESSURE: 46297500 256.527 43.4786 -546.277 293.116 24.6135 62.9969 -463.936 -174.922 426.135 PRESSAVG: 46297500 1.44197 34.3288 -3.58879 34.3288 13.8388 39.2836 -3.58879 39.2836 30.7657 GPRESSAVG: 46297500 1.41618 34.6187 -3.10868 34.2145 12.2541 40.307 -3.96808 40.5489 30.9635 TIMING: 46297500 CPU: 45365.3, 0.00842497/step Wall: 45365.3, 0.00842497/step, 8.66485 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46297500 1878.9108 10567.3906 6851.5359 77.2117 -67761.7012 -670.3236 0.0000 0.0000 22023.0040 -27033.9718 311.2182 -49056.9758 -26854.7326 311.6717 207.7297 235.7585 310054.7545 15.3488 14.8779 LDB: ============= START OF LOAD BALANCING ============== 45370.8 LDB: ============== END OF LOAD BALANCING =============== 45370.8 LDB: =============== DONE WITH MIGRATION ================ 45370.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45371.2 LDB: Largest compute 754 load 0.037455 is 12.6% of average load 0.297535 LDB: Average compute 0.010241 is 3.4% of average load 0.297535 LDB: TIME 45371.2 LOAD: AVG 0.297535 MAX 0.316708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45371.2 LOAD: AVG 0.297535 MAX 0.316708 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45371.2 LOAD: AVG 0.297535 MAX 0.313348 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45371.2 LDB: =============== DONE WITH MIGRATION ================ 45371.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46298000 -820.887 -158.072 85.4629 -158.072 -345.491 354.17 85.4629 354.17 -227.081 GPRESSURE: 46298000 -761.444 52.0435 132.094 -202.061 -434.62 322.251 -57.0301 432.651 -135.418 PRESSAVG: 46298000 -20.3722 36.6137 28.0796 36.6137 -9.24294 -31.5816 28.0796 -31.5816 -8.5635 GPRESSAVG: 46298000 -21.6841 36.7166 26.1518 36.6601 -8.239 -31.1567 29.8593 -31.5678 -6.76843 TIMING: 46298000 CPU: 45369.5, 0.00840802/step Wall: 45369.5, 0.00840802/step, 8.64625 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46298000 1916.2169 10421.2263 6851.9734 82.8592 -67709.2550 -635.9211 0.0000 0.0000 22009.3061 -27063.5942 311.0246 -49072.9003 -26887.1936 311.4588 -464.4862 -443.8271 310390.2995 -12.7262 -12.2305 PRESSURE: 46298500 641.184 59.4205 108.31 59.4205 729.51 99.4963 108.31 99.4963 795.19 GPRESSURE: 46298500 697.512 156.303 88.3762 6.33685 690.364 153.836 123.593 75.6118 835.884 PRESSAVG: 46298500 -41.7725 17.4781 15.0423 17.4781 0.549226 -34.4425 15.0423 -34.4425 5.39837 GPRESSAVG: 46298500 -43.7399 16.5884 14.4827 19.3204 0.487728 -34.8065 17.5909 -33.9208 2.68632 TIMING: 46298500 CPU: 45373.6, 0.00838163/step Wall: 45373.6, 0.00838163/step, 8.61795 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46298500 1899.2759 10458.1362 6900.1916 75.4712 -67467.1828 -657.1876 0.0000 0.0000 21825.9580 -26965.3376 308.4336 -48791.2956 -26802.2679 311.9239 721.9615 741.2534 310394.7296 -11.9416 -13.5220 PRESSURE: 46299000 170.509 49.847 -23.5861 49.847 -283.652 382.095 -23.5861 382.095 190.028 GPRESSURE: 46299000 115.486 -20.152 34.5884 40.8619 -152.005 337.635 -98.6234 230.941 191.501 PRESSAVG: 46299000 87.4721 5.09129 18.0242 5.09129 -21.3235 45.6773 18.0242 45.6773 2.08148 GPRESSAVG: 46299000 87.303 3.90219 19.9115 4.16741 -21.135 45.725 19.1201 43.5777 2.33881 TIMING: 46299000 CPU: 45377.8, 0.00838786/step Wall: 45377.8, 0.00838786/step, 8.62319 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46299000 1878.3843 10341.6194 6854.6022 80.1496 -67863.9992 -521.2234 0.0000 0.0000 22020.8826 -27209.5846 311.1882 -49230.4671 -27040.3795 310.8090 25.6282 51.6607 311420.2035 22.7434 22.8356 PRESSURE: 46299500 119.732 6.43087 464.63 6.43087 621.357 152.477 464.63 152.477 -569.604 GPRESSURE: 46299500 99.2589 -160.643 292.72 -23.3061 525.635 173.893 404.206 125.436 -403.297 PRESSAVG: 46299500 -31.9901 -6.00784 -87.969 -6.00784 -7.22019 -18.7591 -87.969 -18.7591 -21.1697 GPRESSAVG: 46299500 -33.625 -7.71841 -88.8396 -6.34434 -7.71877 -18.2151 -87.0189 -17.97 -21.7272 TIMING: 46299500 CPU: 45382, 0.00837148/step Wall: 45382, 0.00837148/step, 8.60518 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46299500 1893.7529 10363.7869 6884.6181 79.9079 -67895.6535 -730.3709 0.0000 0.0000 22028.7757 -27375.1830 311.2998 -49403.9587 -27195.7579 310.1861 57.1618 73.8654 310792.2146 -20.1267 -21.0236 LDB: ============= START OF LOAD BALANCING ============== 45384.3 LDB: ============== END OF LOAD BALANCING =============== 45384.3 LDB: =============== DONE WITH MIGRATION ================ 45384.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45384.6 LDB: Largest compute 134 load 0.038260 is 12.9% of average load 0.295839 LDB: Average compute 0.010207 is 3.5% of average load 0.295839 LDB: TIME 45384.6 LOAD: AVG 0.295839 MAX 0.317918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45384.6 LOAD: AVG 0.295839 MAX 0.317918 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45384.6 LOAD: AVG 0.295839 MAX 0.311514 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45384.6 LDB: =============== DONE WITH MIGRATION ================ 45384.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46300000 WRITING COORDINATES TO RESTART FILE AT STEP 46300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46300000 -514.151 48.9507 -277.009 48.9507 724.637 -494.663 -277.009 -494.663 -116.621 GPRESSURE: 46300000 -272.071 -175.549 -434.729 -50.1681 558.905 -539.866 -294.427 -401.035 -146.027 PRESSAVG: 46300000 -28.9006 17.8614 -37.5998 17.8614 73.0054 -75.6697 -37.5998 -75.6697 -4.56497 GPRESSAVG: 46300000 -27.7607 18.0435 -36.7104 17.4132 71.9116 -76.0775 -38.5027 -76.8017 -5.2795 TIMING: 46300000 CPU: 45386.2, 0.00841072/step Wall: 45386.2, 0.00841072/step, 8.64435 hours remaining, 3851.804688 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: 46300000 1888.9769 10393.5589 6882.9896 81.4057 -67975.6166 -581.0464 0.0000 0.0000 21796.9620 -27512.7700 308.0239 -49309.7320 -27344.8630 309.6788 31.2885 46.9356 309890.9288 13.1800 12.9571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46300000 PRESSURE: 46300500 -194.445 -39.8529 123.379 -39.8529 -478.954 -251.415 123.379 -251.415 -98.2917 GPRESSURE: 46300500 -225.448 -110.909 149.348 25.8246 -444.679 -244.721 40.4955 -219.549 -31.3002 PRESSAVG: 46300500 7.21367 -1.43737 -5.44778 -1.43737 -2.47373 2.92518 -5.44778 2.92518 2.51099 GPRESSAVG: 46300500 5.09274 1.55296 -7.86038 -1.61762 -2.33663 2.73148 -4.2733 4.01614 1.71088 TIMING: 46300500 CPU: 45390.4, 0.00842873/step Wall: 45390.4, 0.00842873/step, 8.66169 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46300500 1882.2131 10258.3656 6848.8462 89.2610 -67652.9174 -655.2539 0.0000 0.0000 21857.6177 -27371.8676 308.8810 -49229.4853 -27198.7391 310.3018 -257.2303 -233.8088 312313.5653 2.4170 1.4890 PRESSURE: 46301000 136.088 59.2834 -129.105 59.2834 623.072 25.2528 -129.105 25.2528 184.448 GPRESSURE: 46301000 242.433 179.341 -286.388 151.001 670.296 217.082 -141.643 146.716 174.806 PRESSAVG: 46301000 9.43018 11.5234 -8.43225 11.5234 -66.3228 -63.7712 -8.43225 -63.7712 -15.1951 GPRESSAVG: 46301000 10.9745 10.6413 -6.06271 12.4639 -67.8112 -61.7658 -10.4277 -63.6899 -14.7246 TIMING: 46301000 CPU: 45394.6, 0.00832758/step Wall: 45394.6, 0.00832759/step, 8.55659 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46301000 1899.6393 10380.9180 6838.2420 91.5372 -67949.5047 -403.8310 0.0000 0.0000 21872.7400 -27270.2590 309.0947 -49142.9990 -27091.2301 310.6961 314.5361 362.5119 311455.8777 -24.0293 -23.8538 LDB: ============= START OF LOAD BALANCING ============== 45397.7 LDB: ============== END OF LOAD BALANCING =============== 45397.7 LDB: =============== DONE WITH MIGRATION ================ 45397.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45398 LDB: Largest compute 952 load 0.041773 is 14.1% of average load 0.296856 LDB: Average compute 0.010184 is 3.4% of average load 0.296856 LDB: TIME 45398 LOAD: AVG 0.296856 MAX 0.319962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45398 LOAD: AVG 0.296856 MAX 0.319962 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45398 LOAD: AVG 0.296856 MAX 0.312467 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45398 LDB: =============== DONE WITH MIGRATION ================ 45398 Info: useSync: 1 useProxySync: 0 PRESSURE: 46301500 94.0939 48.6221 -34.4578 48.6221 -261.992 159.274 -34.4578 159.274 304.028 GPRESSURE: 46301500 52.9623 -71.3711 -7.79026 19.1863 -311.974 216.867 181.16 -76.1177 439.588 PRESSAVG: 46301500 -19.2549 35.4303 -24.0176 35.4303 -40.3189 -14.0512 -24.0176 -14.0512 24.1796 GPRESSAVG: 46301500 -18.7287 33.5722 -22.2181 34.2688 -39.1124 -14.2315 -22.3248 -15.0018 23.3924 TIMING: 46301500 CPU: 45398.8, 0.00840324/step Wall: 45398.8, 0.00840324/step, 8.63316 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46301500 1829.4540 10413.6747 6783.3664 83.8587 -67900.8170 -537.4081 0.0000 0.0000 21953.2942 -27374.5771 310.2331 -49327.8712 -27207.5323 310.0389 45.3768 60.1921 311538.0395 -11.7981 -11.4829 PRESSURE: 46302000 124.028 187.561 345.001 187.561 -54.0378 221.12 345.001 221.12 313.141 GPRESSURE: 46302000 46.7312 321.515 513.687 202.26 284.165 177.234 252.119 354.165 140.523 PRESSAVG: 46302000 8.62599 -17.9716 -3.17607 -17.9716 -6.51456 -5.00337 -3.17607 -5.00337 -19.9431 GPRESSAVG: 46302000 8.16935 -17.611 -5.455 -17.8538 -7.16215 -4.33145 -1.62456 -4.35101 -17.4285 TIMING: 46302000 CPU: 45403, 0.00839804/step Wall: 45403, 0.00839804/step, 8.62666 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46302000 1896.7184 10318.9826 6836.7592 67.5369 -67786.5353 -599.8723 0.0000 0.0000 21918.0453 -27348.3651 309.7350 -49266.4104 -27176.3681 310.3594 127.7105 157.1397 311378.4699 -5.9439 -5.4738 PRESSURE: 46302500 -124.494 296.254 397.562 296.254 -91.4194 -177.851 397.562 -177.851 -235.743 GPRESSURE: 46302500 -58.5794 238.284 384.712 70.9089 -73.4993 -383.638 363.36 4.76889 -173.415 PRESSAVG: 46302500 -24.9402 39.5647 1.61519 39.5647 -35.9521 33.4845 1.61519 33.4845 1.61147 GPRESSAVG: 46302500 -25.8032 37.7704 2.02625 40.1898 -36.5681 29.475 1.54976 34.2404 1.04101 TIMING: 46302500 CPU: 45407.2, 0.00835349/step Wall: 45407.2, 0.00835349/step, 8.57973 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46302500 1879.0955 10262.5587 6821.3351 84.9234 -67770.8814 -657.0382 0.0000 0.0000 22041.6976 -27338.3095 311.4824 -49380.0070 -27161.6100 309.9773 -150.5522 -101.8313 310625.0125 -19.7603 -20.4434 LDB: ============= START OF LOAD BALANCING ============== 45411.1 LDB: ============== END OF LOAD BALANCING =============== 45411.1 LDB: =============== DONE WITH MIGRATION ================ 45411.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45411.4 LDB: Largest compute 1466 load 0.038474 is 12.9% of average load 0.297530 LDB: Average compute 0.010238 is 3.4% of average load 0.297530 LDB: TIME 45411.4 LOAD: AVG 0.29753 MAX 0.3184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45411.4 LOAD: AVG 0.29753 MAX 0.3184 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45411.4 LOAD: AVG 0.29753 MAX 0.313708 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45411.4 LDB: =============== DONE WITH MIGRATION ================ 45411.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46303000 -123.39 -292.105 496.5 -292.105 -938.312 -136.405 496.5 -136.405 101.748 GPRESSURE: 46303000 -248.577 -205.152 516.826 -125.166 -832.191 -76.8661 468.76 -96.643 242.557 PRESSAVG: 46303000 18.8788 -24.3232 5.0417 -24.3232 13.9212 -33.8294 5.0417 -33.8294 15.982 GPRESSAVG: 46303000 18.9977 -21.1856 2.36407 -26.3539 14.2291 -32.214 7.62656 -31.2974 14.0505 TIMING: 46303000 CPU: 45411.4, 0.00839584/step Wall: 45411.4, 0.00839584/step, 8.62206 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46303000 1899.8158 10418.2365 6900.1915 77.9469 -67602.7090 -837.1744 0.0000 0.0000 21898.6426 -27245.0500 309.4608 -49143.6926 -27071.9823 310.3266 -319.9846 -279.4040 310935.4060 16.2607 15.7591 PRESSURE: 46303500 -112.93 86.1592 -350.132 86.1592 -308.367 49.5993 -350.132 49.5993 140.879 GPRESSURE: 46303500 -48.1795 112.488 -165.749 20.265 -267.36 16.6683 -220.579 -28.3141 224.933 PRESSAVG: 46303500 5.04931 107.622 -31.4354 107.622 -63.5219 -27.9505 -31.4354 -27.9505 -6.62298 GPRESSAVG: 46303500 3.76173 107.648 -31.7724 108.126 -63.5761 -28.208 -31.0166 -26.783 -4.39974 TIMING: 46303500 CPU: 45415.6, 0.00837047/step Wall: 45415.6, 0.00837047/step, 8.59484 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46303500 1866.1125 10210.3966 6787.6930 86.5206 -67603.1580 -579.5270 0.0000 0.0000 21920.8371 -27311.1252 309.7744 -49231.9624 -27131.4953 310.3789 -93.4726 -30.2023 312818.2200 -21.6985 -21.4047 PRESSURE: 46304000 67.5972 -311.31 -371.934 -311.31 808.608 -1.72686 -371.934 -1.72686 189.817 GPRESSURE: 46304000 256.737 -237.811 -392.285 -256.68 720.926 -90.1952 -529.026 29.5002 207.895 PRESSAVG: 46304000 -73.8373 9.25675 10.0211 9.25675 45.8937 8.09361 10.0211 8.09361 17.9339 GPRESSAVG: 46304000 -73.9601 9.10183 10.2418 11.6139 45.4548 7.69328 10.5257 7.5354 18.1273 TIMING: 46304000 CPU: 45419.8, 0.00839617/step Wall: 45419.8, 0.00839617/step, 8.62007 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46304000 1848.5104 10311.0213 6879.5095 90.9383 -67534.3223 -663.6055 0.0000 0.0000 22125.6492 -26942.2990 312.6687 -49067.9482 -26782.0706 310.5933 355.3406 395.1860 311075.6748 -3.3365 -3.4593 LDB: ============= START OF LOAD BALANCING ============== 45424.5 LDB: ============== END OF LOAD BALANCING =============== 45424.5 LDB: =============== DONE WITH MIGRATION ================ 45424.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45424.9 LDB: Largest compute 754 load 0.038393 is 12.9% of average load 0.296758 LDB: Average compute 0.010184 is 3.4% of average load 0.296758 LDB: TIME 45424.9 LOAD: AVG 0.296758 MAX 0.317463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45424.9 LOAD: AVG 0.296758 MAX 0.317463 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45424.9 LOAD: AVG 0.296758 MAX 0.312366 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45424.9 LDB: =============== DONE WITH MIGRATION ================ 45424.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46304500 26.4167 326.17 -109.132 326.17 90.3305 180.879 -109.132 180.879 402.34 GPRESSURE: 46304500 30.6758 430.049 -33.7938 395.674 166.121 -96.1251 -164.233 36.3046 451.362 PRESSAVG: 46304500 47.9468 32.8678 -43.1584 32.8678 -13.3536 49.7962 -43.1584 49.7962 3.93894 GPRESSAVG: 46304500 46.8356 31.4002 -44.0724 31.449 -12.3998 49.1771 -42.6295 47.314 3.79567 TIMING: 46304500 CPU: 45424, 0.00838055/step Wall: 45424, 0.00838055/step, 8.60287 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46304500 1856.0045 10351.1819 6820.8887 78.7182 -67950.1916 -317.9683 0.0000 0.0000 21965.4412 -27195.9254 310.4047 -49161.3666 -27026.9585 310.5318 173.0292 216.0529 311419.5969 12.8441 12.7438 WRITING COORDINATES TO DCD FILE AT STEP 46305000 WRITING COORDINATES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46305000 -309.237 350.85 -147.502 350.85 -510.705 -237.141 -147.502 -237.141 -281.652 GPRESSURE: 46305000 -409.381 176.074 -227.87 351.636 -400.907 -280.46 -49.7397 -336.893 -215.981 PRESSAVG: 46305000 -3.98996 85.4366 19.9314 85.4366 -35.9212 47.662 19.9314 47.662 25.7849 GPRESSAVG: 46305000 -3.61148 86.932 20.3284 84.6489 -37.1049 48.8973 16.6945 45.9613 25.3667 TIMING: 46305000 CPU: 45428.1, 0.00834699/step Wall: 45428.1, 0.00834699/step, 8.56725 hours remaining, 3851.804688 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: 46305000 1919.1597 10428.7139 6826.2166 92.3070 -67876.0028 -519.2874 0.0000 0.0000 21923.7033 -27205.1897 309.8149 -49128.8930 -27042.2763 310.5426 -367.1982 -342.0898 312254.3045 -4.7088 -5.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46305000 PRESSURE: 46305500 -618.604 422.295 -43.8675 422.295 -777.043 -82.3257 -43.8675 -82.3257 -724.594 GPRESSURE: 46305500 -611.397 315.696 -79.5256 521.593 -800.94 -118.637 -209.803 -97.4537 -646.489 PRESSAVG: 46305500 44.262 45.6093 -32.5386 45.6093 -41.1734 -14.0656 -32.5386 -14.0656 5.08393 GPRESSAVG: 46305500 44.2975 47.6565 -32.5014 44.675 -41.8035 -13.8521 -32.5267 -11.4707 4.73654 TIMING: 46305500 CPU: 45432.3, 0.00836929/step Wall: 45432.3, 0.00836929/step, 8.58899 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46305500 1871.9365 10489.3871 6915.6143 72.4206 -67961.9054 -622.1328 0.0000 0.0000 21900.6291 -27334.0506 309.4888 -49234.6797 -27158.5531 309.8861 -706.7472 -686.2754 312511.0522 2.7242 2.4102 LDB: ============= START OF LOAD BALANCING ============== 45437.9 LDB: ============== END OF LOAD BALANCING =============== 45437.9 LDB: =============== DONE WITH MIGRATION ================ 45437.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45438.2 LDB: Largest compute 2960 load 0.040164 is 13.5% of average load 0.298333 LDB: Average compute 0.010229 is 3.4% of average load 0.298333 LDB: TIME 45438.2 LOAD: AVG 0.298333 MAX 0.323139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45438.2 LOAD: AVG 0.298333 MAX 0.323139 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45438.2 LOAD: AVG 0.298333 MAX 0.314303 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45438.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45438.3 PRESSURE: 46306000 -329.358 -217.454 277.641 -217.454 98.9326 81.5973 277.641 81.5973 -102.79 GPRESSURE: 46306000 -292.634 -200.058 398.2 -166.068 -1.78568 17.8025 44.628 81.699 -3.83157 PRESSAVG: 46306000 -14.191 91.9643 -8.01135 91.9643 25.1007 -8.1011 -8.01135 -8.1011 31.7762 GPRESSAVG: 46306000 -14.3316 91.9671 -6.78701 90.8188 28.0303 -8.1447 -7.88114 -7.34956 31.3018 TIMING: 46306000 CPU: 45436.5, 0.00840984/step Wall: 45436.5, 0.00840984/step, 8.62943 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46306000 1867.1574 10288.2644 6884.8213 89.6232 -67646.4581 -742.3705 0.0000 0.0000 21966.0484 -27292.9139 310.4133 -49258.9623 -27112.4575 310.5085 -111.0719 -99.4170 310607.9634 14.2286 15.0002 PRESSURE: 46306500 -538.838 -66.0637 131.269 -66.0637 -74.9441 -57.3904 131.269 -57.3904 67.9728 GPRESSURE: 46306500 -332.091 -145.232 11.0733 69.0709 -115.177 -158.661 66.6103 -119.778 8.29937 PRESSAVG: 46306500 1.6597 65.1184 32.4372 65.1184 -12.1657 -24.5156 32.4372 -24.5156 -12.3356 GPRESSAVG: 46306500 -0.973772 66.3295 31.6625 65.6403 -10.5398 -24.8452 31.2295 -24.5326 -12.0694 TIMING: 46306500 CPU: 45440.7, 0.00838726/step Wall: 45440.7, 0.00838726/step, 8.6051 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46306500 1937.9937 10320.4744 6868.1539 79.1696 -67198.9788 -934.7255 0.0000 0.0000 21864.9812 -27062.9315 308.9851 -48927.9127 -26894.2212 310.6882 -181.9365 -146.3228 310895.8516 -7.6139 -7.8610 PRESSURE: 46307000 330.147 116.256 -121.11 116.256 326.571 377.073 -121.11 377.073 343.346 GPRESSURE: 46307000 316.102 98.306 -163.515 77.485 382.356 279.53 -107.265 183.873 388.478 PRESSAVG: 46307000 66.4974 103.854 -40.4882 103.854 -65.6948 21.221 -40.4882 21.221 10.2151 GPRESSAVG: 46307000 67.4219 104.878 -39.1922 102.754 -68.4117 19.5717 -41.7706 19.3977 11.3447 TIMING: 46307000 CPU: 45444.9, 0.00838635/step Wall: 45444.9, 0.00838636/step, 8.603 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46307000 1913.5232 10459.6788 6852.7947 79.1808 -67519.0152 -802.1060 0.0000 0.0000 22068.8542 -26947.0895 311.8661 -49015.9437 -26768.5872 311.0055 333.3545 362.3120 310684.1125 3.6726 3.4516 PRESSURE: 46307500 55.2464 329.212 245.712 329.212 108.142 -300.4 245.712 -300.4 923.505 GPRESSURE: 46307500 170.538 181.891 126.62 442.692 86.657 -365.386 227.977 -257.483 893.078 PRESSAVG: 46307500 51.9968 88.2447 0.329363 88.2447 -9.27154 -10.6764 0.329363 -10.6764 31.2411 GPRESSAVG: 46307500 51.9215 86.0416 -0.25856 87.992 -6.28058 -10.3988 0.849693 -8.65818 31.9323 TIMING: 46307500 CPU: 45449.1, 0.0083914/step Wall: 45449.1, 0.0083914/step, 8.60701 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46307500 1903.8641 10389.7208 6840.2907 73.6608 -68038.3731 -410.9978 0.0000 0.0000 21965.0530 -27276.7816 310.3993 -49241.8345 -27099.6420 311.5289 362.2979 383.4244 310302.6601 24.6555 25.8577 LDB: ============= START OF LOAD BALANCING ============== 45451.3 LDB: ============== END OF LOAD BALANCING =============== 45451.3 LDB: =============== DONE WITH MIGRATION ================ 45451.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45451.7 LDB: Largest compute 2960 load 0.038845 is 13.1% of average load 0.295964 LDB: Average compute 0.010178 is 3.4% of average load 0.295964 LDB: TIME 45451.7 LOAD: AVG 0.295964 MAX 0.317001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45451.7 LOAD: AVG 0.295964 MAX 0.317001 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45451.7 LOAD: AVG 0.295964 MAX 0.312124 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45451.7 LDB: =============== DONE WITH MIGRATION ================ 45451.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46308000 -81.8031 484.708 561.123 484.708 151.285 -40.55 561.123 -40.55 76.7563 GPRESSURE: 46308000 18.9676 521.647 576.583 403.829 29.1209 -214.409 591.116 -14.1199 152.957 PRESSAVG: 46308000 77.5006 116.522 26.271 116.522 -53.4111 -3.04828 26.271 -3.04828 14.9509 GPRESSAVG: 46308000 78.831 116.461 27.6561 114.35 -54.6206 -4.16423 24.9087 -4.36662 15.6588 TIMING: 46308000 CPU: 45453.3, 0.00840496/step Wall: 45453.3, 0.00840496/step, 8.61976 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46308000 1962.0238 10351.6768 6798.9607 73.2821 -67761.8117 -573.2806 0.0000 0.0000 21779.4125 -27369.7365 307.7759 -49149.1490 -27207.9398 310.2048 48.7460 67.0152 311495.2630 13.0135 13.2898 PRESSURE: 46308500 -356.466 -216.953 365.592 -216.953 -439.712 -117.33 365.592 -117.33 -286.947 GPRESSURE: 46308500 -292.505 -250.202 310.272 -200.632 -277.797 -151.733 324.803 -176.998 -440.002 PRESSAVG: 46308500 -21.9591 63.9622 40.2383 63.9622 -53.6799 -20.9334 40.2383 -20.9334 -26.2999 GPRESSAVG: 46308500 -21.2994 66.5562 39.2271 64.8826 -53.9929 -21.341 40.7885 -20.2467 -24.9175 TIMING: 46308500 CPU: 45457.5, 0.00836969/step Wall: 45457.5, 0.00836969/step, 8.58242 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46308500 1858.6344 10383.4668 6836.4597 102.0336 -67573.8487 -658.8059 0.0000 0.0000 21821.3824 -27230.6776 308.3690 -49052.0601 -27058.0246 309.3639 -361.0418 -336.7681 311301.9579 -33.9797 -33.4033 PRESSURE: 46309000 -212.272 -198.529 -304.681 -198.529 -111.061 -42.2555 -304.681 -42.2555 121.629 GPRESSURE: 46309000 -320.43 -163.495 -219.183 -184.53 -20.5937 -63.6679 -171.926 -62.0576 211.142 PRESSAVG: 46309000 -18.4362 9.06003 19.4934 9.06003 2.24797 18.2711 19.4934 18.2711 10.4611 GPRESSAVG: 46309000 -20.6287 9.39143 18.3947 7.45641 3.34363 17.473 19.9807 18.3064 9.32878 TIMING: 46309000 CPU: 45461.7, 0.00843222/step Wall: 45461.7, 0.00843222/step, 8.64537 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46309000 1896.2747 10318.7928 6877.3234 87.3582 -67564.2895 -726.1634 0.0000 0.0000 21919.9689 -27190.7349 309.7621 -49110.7038 -27016.5669 310.3512 -67.2346 -43.2938 310307.4600 -1.9090 -2.6521 LDB: ============= START OF LOAD BALANCING ============== 45464.8 LDB: ============== END OF LOAD BALANCING =============== 45464.8 LDB: =============== DONE WITH MIGRATION ================ 45464.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45465.1 LDB: Largest compute 952 load 0.039930 is 13.5% of average load 0.296740 LDB: Average compute 0.010225 is 3.4% of average load 0.296740 LDB: TIME 45465.1 LOAD: AVG 0.29674 MAX 0.318182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45465.1 LOAD: AVG 0.29674 MAX 0.318182 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45465.1 LOAD: AVG 0.29674 MAX 0.312918 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45465.1 LDB: =============== DONE WITH MIGRATION ================ 45465.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46309500 386.1 287.886 479.472 287.886 463.079 -302.802 479.472 -302.802 339.166 GPRESSURE: 46309500 598.517 375.721 444.521 295.105 345.317 -239.987 331.135 -527.202 295.3 PRESSAVG: 46309500 -1.12316 80.6639 -57.5903 80.6639 -2.84193 -31.811 -57.5903 -31.811 18.931 GPRESSAVG: 46309500 0.843837 79.4539 -55.9083 82.6227 -3.63957 -32.2453 -55.5019 -28.869 18.6026 TIMING: 46309500 CPU: 45465.9, 0.00846954/step Wall: 45465.9, 0.00846954/step, 8.68246 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46309500 1794.0848 10258.6645 6881.9558 91.4367 -67910.0476 -586.0188 0.0000 0.0000 22042.5642 -27427.3604 311.4946 -49469.9246 -27249.3672 310.0192 396.1150 413.0446 310392.0758 4.9886 5.2689 WRITING COORDINATES TO DCD FILE AT STEP 46310000 WRITING COORDINATES TO RESTART FILE AT STEP 46310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46310000 474.452 107.061 284.521 107.061 197.622 -205.657 284.521 -205.657 -134.099 GPRESSURE: 46310000 492.25 -69.261 111.668 145.263 310.681 -134.195 536.325 -75.0336 -159.436 PRESSAVG: 46310000 -34.3311 56.5578 -12.0526 56.5578 57.0427 -6.41102 -12.0526 -6.41102 -33.3636 GPRESSAVG: 46310000 -36.3139 56.4577 -11.515 56.0768 56.7289 -4.13607 -12.186 -6.55162 -31.5353 TIMING: 46310000 CPU: 45470.1, 0.00836633/step Wall: 45470.1, 0.00836633/step, 8.57548 hours remaining, 3851.804688 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: 46310000 1872.1985 10366.2679 6913.8446 71.2947 -67869.5952 -441.9945 0.0000 0.0000 21956.2889 -27131.6951 310.2754 -49087.9840 -26961.5870 309.7131 179.3249 214.4982 311133.6469 -3.5506 -3.7068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46310000 PRESSURE: 46310500 -29.9748 5.98747 105.721 5.98747 270.65 389.355 105.721 389.355 341.747 GPRESSURE: 46310500 -70.908 -68.0266 155.673 -120.804 242.924 225.687 206.377 236.61 372.425 PRESSAVG: 46310500 -18.1971 40.4271 -21.8129 40.4271 61.844 -33.1753 -21.8129 -33.1753 6.63013 GPRESSAVG: 46310500 -18.4049 38.2672 -23.6968 41.7368 61.4405 -34.831 -19.3494 -33.9816 6.79928 TIMING: 46310500 CPU: 45474.3, 0.00836373/step Wall: 45474.3, 0.00836373/step, 8.57166 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46310500 1863.9489 10323.0615 6848.5020 80.3889 -67876.6840 -580.1175 0.0000 0.0000 21949.2498 -27391.6504 310.1759 -49340.9002 -27223.5259 309.2526 194.1408 181.4805 310815.8564 16.7590 16.6116 LDB: ============= START OF LOAD BALANCING ============== 45478.2 LDB: ============== END OF LOAD BALANCING =============== 45478.2 LDB: =============== DONE WITH MIGRATION ================ 45478.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45478.5 LDB: Largest compute 952 load 0.038052 is 12.8% of average load 0.298151 LDB: Average compute 0.010225 is 3.4% of average load 0.298151 LDB: TIME 45478.5 LOAD: AVG 0.298151 MAX 0.324069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45478.6 LOAD: AVG 0.298151 MAX 0.324069 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45478.6 LOAD: AVG 0.298151 MAX 0.313953 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45478.6 LDB: =============== DONE WITH MIGRATION ================ 45478.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46311000 141.447 52.9024 54.7231 52.9024 -559.924 107.371 54.7231 107.371 -235.845 GPRESSURE: 46311000 174.248 71.7422 38.7201 -215.743 -438.659 144.717 -171.138 -4.36066 -247.99 PRESSAVG: 46311000 -51.5618 4.31303 14.1626 4.31303 14.5549 -5.93036 14.1626 -5.93036 -1.41992 GPRESSAVG: 46311000 -50.7691 6.91368 14.5443 3.15997 14.9771 -5.40354 14.5852 -4.82743 -3.18066 TIMING: 46311000 CPU: 45478.5, 0.00837529/step Wall: 45478.5, 0.00837529/step, 8.58235 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46311000 1829.7465 10544.5013 6872.5353 94.4661 -67614.0603 -690.6312 0.0000 0.0000 21849.0513 -27114.3910 308.7600 -48963.4423 -26943.7909 310.4259 -218.1074 -170.8006 311834.4046 -12.8090 -12.9909 PRESSURE: 46311500 -448.873 222.547 -209.955 222.547 -302.986 -278.586 -209.955 -278.586 -519.664 GPRESSURE: 46311500 -371.614 314.324 14.3792 247.646 -393.297 -407.595 -25.4721 -329.608 -527.37 PRESSAVG: 46311500 -28.5051 42.0895 24.6208 42.0895 -22.4124 -76.2125 24.6208 -76.2125 -15.3091 GPRESSAVG: 46311500 -29.8703 43.0388 25.165 43.4096 -21.7497 -75.6449 26.4725 -75.6989 -16.4478 TIMING: 46311500 CPU: 45482.7, 0.00833196/step Wall: 45482.7, 0.00833196/step, 8.53679 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46311500 1874.2357 10482.5648 6868.7534 88.4329 -67560.5287 -802.7106 0.0000 0.0000 22259.0207 -26790.2318 314.5535 -49049.2525 -26608.8188 311.6077 -423.8410 -430.7603 312019.0138 -22.0755 -22.6893 PRESSURE: 46312000 300.226 116.399 123.531 116.399 -128.521 -466.869 123.531 -466.869 -1013.19 GPRESSURE: 46312000 263.009 49.8669 111.479 116.19 -78.4874 -610.056 57.4702 -468.137 -958.759 PRESSAVG: 46312000 -44.0884 79.3602 30.2288 79.3602 46.7073 -17.7373 30.2288 -17.7373 -14.9608 GPRESSAVG: 46312000 -41.7214 79.2316 28.5539 83.2454 45.1692 -18.3276 28.3317 -16.9419 -15.0093 TIMING: 46312000 CPU: 45486.8, 0.00834974/step Wall: 45486.8, 0.00834974/step, 8.55384 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46312000 1920.0124 10395.8444 6897.0249 87.0020 -67923.5076 -455.4641 0.0000 0.0000 21968.9612 -27110.1267 310.4545 -49079.0879 -26946.3585 312.2223 -280.4951 -258.0794 312476.9294 -4.1140 -3.8538 LDB: ============= START OF LOAD BALANCING ============== 45491.6 LDB: ============== END OF LOAD BALANCING =============== 45491.6 LDB: =============== DONE WITH MIGRATION ================ 45491.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45491.9 LDB: Largest compute 132 load 0.038995 is 13.2% of average load 0.296256 LDB: Average compute 0.010209 is 3.4% of average load 0.296256 LDB: TIME 45491.9 LOAD: AVG 0.296256 MAX 0.321453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45491.9 LOAD: AVG 0.296256 MAX 0.321453 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45491.9 LOAD: AVG 0.296256 MAX 0.312256 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45491.9 LDB: =============== DONE WITH MIGRATION ================ 45491.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46312500 661.1 -81.5379 434.294 -81.5379 26.1007 32.6615 434.294 32.6615 -290.497 GPRESSURE: 46312500 667.681 78.1399 337.575 -131.43 -34.9507 328.402 295.637 -7.85823 -158.13 PRESSAVG: 46312500 71.1233 92.24 42.3044 92.24 -64.1915 -10.4262 42.3044 -10.4262 21.1972 GPRESSAVG: 46312500 70.3257 93.6087 41.1056 91.9997 -64.1891 -11.7135 41.8262 -10.0724 23.3421 TIMING: 46312500 CPU: 45491, 0.00836453/step Wall: 45491, 0.00836453/step, 8.56783 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46312500 1862.8069 10306.5771 6872.6671 71.8999 -67755.7229 -636.2534 0.0000 0.0000 21962.9181 -27315.1072 310.3691 -49278.0253 -27141.5077 309.9541 132.2345 158.2001 310702.9836 9.3763 9.8262 PRESSURE: 46313000 194.085 19.54 184.335 19.54 555.894 -67.7266 184.335 -67.7266 -392.241 GPRESSURE: 46313000 286.894 -39.1101 250.711 55.1905 446.87 -68.9842 111.172 -3.59386 -337.173 PRESSAVG: 46313000 25.3243 16.8882 56.6375 16.8882 4.1044 -19.5749 56.6375 -19.5749 -6.62687 GPRESSAVG: 46313000 26.662 18.6763 57.7495 15.9196 3.23993 -19.3045 55.9168 -20.1932 -8.65157 TIMING: 46313000 CPU: 45495.2, 0.00842614/step Wall: 45495.2, 0.00842614/step, 8.62977 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46313000 1823.5740 10363.0738 6855.9424 95.2243 -67992.0449 -620.8370 0.0000 0.0000 22022.4798 -27452.5876 311.2108 -49475.0674 -27281.4225 308.5024 119.2458 132.1968 310425.6883 7.6006 7.0835 PRESSURE: 46313500 100.18 -82.9924 -3.61766 -82.9924 -428.231 50.4444 -3.61766 50.4444 -370.841 GPRESSURE: 46313500 70.732 -147.25 -90.1837 -191.055 -340.757 -5.06178 -107.07 113.001 -443.533 PRESSAVG: 46313500 52.1501 71.813 -28.5864 71.813 -12.9021 -49.9034 -28.5864 -49.9034 -6.6879 GPRESSAVG: 46313500 51.4606 71.2771 -28.9414 74.1552 -12.5253 -52.0958 -30.8139 -50.9534 -7.08332 TIMING: 46313500 CPU: 45499.4, 0.00841651/step Wall: 45499.4, 0.00841651/step, 8.61874 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46313500 1898.6679 10291.1313 6875.7714 75.1718 -67659.5362 -884.7251 0.0000 0.0000 22036.1177 -27367.4011 311.4035 -49403.5188 -27195.9148 310.1808 -232.9641 -237.8528 310394.8825 10.8534 10.6173 LDB: ============= START OF LOAD BALANCING ============== 45505 LDB: ============== END OF LOAD BALANCING =============== 45505 LDB: =============== DONE WITH MIGRATION ================ 45505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45505.4 LDB: Largest compute 952 load 0.038425 is 12.9% of average load 0.296943 LDB: Average compute 0.010218 is 3.4% of average load 0.296943 LDB: TIME 45505.4 LOAD: AVG 0.296943 MAX 0.317729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45505.4 LOAD: AVG 0.296943 MAX 0.317729 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45505.4 LOAD: AVG 0.296943 MAX 0.312953 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45505.4 LDB: =============== DONE WITH MIGRATION ================ 45505.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46314000 -173.764 -59.3433 337.724 -59.3433 -955.525 -143.023 337.724 -143.023 -407.761 GPRESSURE: 46314000 -266.538 77.9368 345.787 -33.677 -899.881 -159.948 205.72 -213.977 -349.58 PRESSAVG: 46314000 38.2893 87.891 71.2954 87.891 -24.6248 71.397 71.2954 71.397 3.06956 GPRESSAVG: 46314000 37.5025 88.7193 73.5349 88.2983 -26.4539 72.0289 71.449 72.7412 3.45948 TIMING: 46314000 CPU: 45503.6, 0.00840326/step Wall: 45503.6, 0.00840326/step, 8.60401 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46314000 1868.7790 10336.9574 6866.4776 80.0156 -67509.3020 -821.0472 0.0000 0.0000 21800.2093 -27377.9103 308.0698 -49178.1196 -27208.7893 309.4835 -512.3501 -505.3330 310292.1538 5.5780 4.8360 PRESSURE: 46314500 -240.209 -266.903 -337.621 -266.903 -330.03 -155.061 -337.621 -155.061 -138.309 GPRESSURE: 46314500 -250.571 -344.313 -267.514 -345.729 -389.228 -55.8716 -238.795 -99.8128 -47.7419 PRESSAVG: 46314500 65.5514 26.7375 7.42556 26.7375 -16.5899 14.4146 7.42556 14.4146 18.833 GPRESSAVG: 46314500 66.7088 27.7164 8.19639 27.6363 -17.7267 16.7815 7.9923 15.2337 20.2142 TIMING: 46314500 CPU: 45507.8, 0.00836187/step Wall: 45507.8, 0.00836187/step, 8.56046 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46314500 1820.8413 10353.0327 6836.3721 82.5791 -67758.9824 -737.7193 0.0000 0.0000 21893.9139 -27509.9625 309.3940 -49403.8765 -27334.5325 308.9580 -236.1824 -229.1802 310489.3159 22.5982 23.0654 WRITING COORDINATES TO DCD FILE AT STEP 46315000 WRITING COORDINATES TO RESTART FILE AT STEP 46315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46315000 -511.289 -70.004 151.309 -70.004 -144.371 234.169 151.309 234.169 -409.012 GPRESSURE: 46315000 -432.605 -49.1039 243.031 -9.27053 -146.281 417.247 98.8212 237.258 -393.414 PRESSAVG: 46315000 46.354 47.0881 10.5302 47.0881 -57.6172 7.05123 10.5302 7.05123 3.89427 GPRESSAVG: 46315000 47.59 47.835 11.5267 46.3551 -58.7842 6.73204 10.6594 7.77503 5.66912 TIMING: 46315000 CPU: 45512, 0.00842344/step Wall: 45512, 0.00842344/step, 8.62232 hours remaining, 3851.804688 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: 46315000 1842.3294 10407.2370 6809.8382 76.8447 -67472.2129 -879.0929 0.0000 0.0000 22046.8888 -27168.1676 311.5557 -49215.0564 -26997.9199 310.3868 -354.8905 -324.1000 311350.1631 -2.4563 -1.8417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46315000 PRESSURE: 46315500 514.927 48.521 -133.827 48.521 285.921 -451.721 -133.827 -451.721 150.496 GPRESSURE: 46315500 692.637 171.882 -18.3103 23.5753 241.71 -274.896 -168.174 -409.993 -18.8874 PRESSAVG: 46315500 -11.7754 19.2193 6.56248 19.2193 15.1301 40.4153 6.56248 40.4153 -14.1439 GPRESSAVG: 46315500 -8.71608 19.071 7.02899 20.5858 14.7513 41.2814 7.41815 40.4815 -15.5425 TIMING: 46315500 CPU: 45516.2, 0.00839065/step Wall: 45516.2, 0.00839065/step, 8.58759 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46315500 1850.1385 10420.9814 6829.4828 80.7551 -67721.2223 -708.8528 0.0000 0.0000 22013.7845 -27234.9328 311.0879 -49248.7172 -27069.2794 309.6281 317.1147 305.1530 309651.8202 -3.5964 -3.1691 LDB: ============= START OF LOAD BALANCING ============== 45518.5 LDB: ============== END OF LOAD BALANCING =============== 45518.5 LDB: =============== DONE WITH MIGRATION ================ 45518.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45518.8 LDB: Largest compute 952 load 0.039613 is 13.3% of average load 0.298186 LDB: Average compute 0.010242 is 3.4% of average load 0.298186 LDB: TIME 45518.8 LOAD: AVG 0.298186 MAX 0.324822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45518.8 LOAD: AVG 0.298186 MAX 0.324822 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45518.8 LOAD: AVG 0.298186 MAX 0.314244 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45518.8 LDB: =============== DONE WITH MIGRATION ================ 45518.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46316000 150.352 -80.0625 339.624 -80.0625 404.847 -9.93721 339.624 -9.93721 -207.727 GPRESSURE: 46316000 2.24498 -90.9709 386.939 -1.6718 386.198 45.9146 285.661 -182.808 -16.3135 PRESSAVG: 46316000 2.10299 -6.58549 69.985 -6.58549 64.197 -12.9693 69.985 -12.9693 9.60427 GPRESSAVG: 46316000 -0.166845 -5.87833 70.6523 -7.63844 65.9118 -11.5388 68.2591 -12.5797 10.1716 TIMING: 46316000 CPU: 45520.5, 0.00846098/step Wall: 45520.5, 0.00846098/step, 8.6584 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46316000 1893.4515 10284.3374 6832.8313 79.4888 -67820.5881 -622.4523 0.0000 0.0000 22008.8214 -27344.1101 311.0178 -49352.9315 -27170.4024 309.8683 115.8239 124.0431 310623.9173 25.3014 25.3055 PRESSURE: 46316500 480.218 84.6358 19.5784 84.6358 141.78 292.64 19.5784 292.64 811.609 GPRESSURE: 46316500 453.648 102.62 -68.135 -108.682 154.922 382.717 -49.5143 249.316 893.129 PRESSAVG: 46316500 8.5153 -11.8569 7.27235 -11.8569 -25.2763 -3.94539 7.27235 -3.94539 5.981 GPRESSAVG: 46316500 8.27139 -12.2492 6.81702 -10.3002 -26.5738 -2.89767 8.32623 -3.61889 8.70666 TIMING: 46316500 CPU: 45524.7, 0.00843074/step Wall: 45524.7, 0.00843074/step, 8.62629 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46316500 1764.4210 10207.4563 6807.0067 90.3223 -68083.4562 -423.7728 0.0000 0.0000 21946.7296 -27691.2930 310.1403 -49638.0226 -27524.3220 308.9660 477.8689 500.5662 311349.2429 -3.5933 -3.1986 PRESSURE: 46317000 288.767 -69.1131 -121.665 -69.1131 -376.661 -179.172 -121.665 -179.172 -563.918 GPRESSURE: 46317000 294.909 -66.2376 -45.1522 -63.9679 -395.299 -402.258 -109.849 -323.132 -471.989 PRESSAVG: 46317000 -14.3981 43.4018 85.6367 43.4018 71.9359 35.5126 85.6367 35.5126 -34.8439 GPRESSAVG: 46317000 -16.0044 45.6212 87.5129 41.9853 73.7186 34.3573 83.02 36.8485 -34.4869 TIMING: 46317000 CPU: 45528.9, 0.00838491/step Wall: 45528.9, 0.00838491/step, 8.57823 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46317000 1892.3643 10420.1180 6826.0078 89.6756 -67758.2841 -695.8916 0.0000 0.0000 21885.6185 -27340.3914 309.2767 -49226.0099 -27185.0308 309.2590 -217.2707 -190.7927 311340.4475 7.5646 7.7424 LDB: ============= START OF LOAD BALANCING ============== 45531.9 LDB: ============== END OF LOAD BALANCING =============== 45531.9 LDB: =============== DONE WITH MIGRATION ================ 45531.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45532.3 LDB: Largest compute 2942 load 0.037473 is 12.6% of average load 0.297367 LDB: Average compute 0.010234 is 3.4% of average load 0.297367 LDB: TIME 45532.3 LOAD: AVG 0.297367 MAX 0.332231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45532.3 LOAD: AVG 0.297367 MAX 0.332231 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45532.3 LOAD: AVG 0.297367 MAX 0.313648 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45532.3 LDB: =============== DONE WITH MIGRATION ================ 45532.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46317500 -180.201 473.707 -185.229 473.707 -32.809 94.7821 -185.229 94.7821 -505.23 GPRESSURE: 46317500 -39.45 642.418 -380.356 681.889 -211.783 -6.66908 -143.757 138.33 -355.323 PRESSAVG: 46317500 -3.21675 88.0912 22.2436 88.0912 35.1075 -24.3192 22.2436 -24.3192 -15.9925 GPRESSAVG: 46317500 -3.53222 88.9996 19.5764 88.0906 35.9146 -23.8384 23.2862 -23.3883 -17.7789 TIMING: 46317500 CPU: 45533.1, 0.00842726/step Wall: 45533.1, 0.00842726/step, 8.62038 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46317500 1929.9200 10243.8577 6846.4678 84.5414 -67603.5353 -733.3200 0.0000 0.0000 21956.0521 -27276.0163 310.2721 -49232.0683 -27097.7769 310.0456 -239.4134 -202.1852 311423.4517 5.2994 4.8678 PRESSURE: 46318000 -524.37 -28.8657 -427.073 -28.8657 -360.16 -240.221 -427.073 -240.221 -459.91 GPRESSURE: 46318000 -341.296 -141.738 -370.159 94.8622 -608.222 -167.156 -86.1902 -7.32209 -376.878 PRESSAVG: 46318000 18.4955 87.3179 -5.9141 87.3179 2.49257 -6.80557 -5.9141 -6.80557 -14.5251 GPRESSAVG: 46318000 20.4899 86.3261 -7.05789 86.5364 2.33136 -6.32671 -7.64091 -9.90039 -12.925 TIMING: 46318000 CPU: 45537.3, 0.00836345/step Wall: 45537.3, 0.00836344/step, 8.55395 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46318000 1856.5326 10408.8565 6852.2185 76.9081 -67888.1409 -651.6272 0.0000 0.0000 21775.2222 -27570.0301 307.7167 -49345.2523 -27402.3852 309.3980 -448.1467 -442.1318 310739.0027 2.1543 3.2987 PRESSURE: 46318500 -155.885 166.621 -181.388 166.621 176.599 389.799 -181.388 389.799 380.731 GPRESSURE: 46318500 16.0048 183.284 -146.437 199.668 124.982 254.284 -83.6467 259.753 338.597 PRESSAVG: 46318500 78.9843 -18.4897 -18.5851 -18.4897 -53.1316 -22.3404 -18.5851 -22.3404 -2.40608 GPRESSAVG: 46318500 79.6871 -18.6483 -17.6536 -18.322 -54.4818 -23.3013 -18.8402 -22.6114 -2.60059 TIMING: 46318500 CPU: 45541.5, 0.00842368/step Wall: 45541.5, 0.00842369/step, 8.61439 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46318500 1869.3401 10419.0957 6852.8125 88.3734 -67962.2662 -627.8410 0.0000 0.0000 21825.1478 -27535.3377 308.4222 -49360.4855 -27358.2559 309.4691 133.8149 159.8612 310297.6473 7.8155 7.5349 LDB: ============= START OF LOAD BALANCING ============== 45545.4 LDB: ============== END OF LOAD BALANCING =============== 45545.4 LDB: =============== DONE WITH MIGRATION ================ 45545.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45545.7 LDB: Largest compute 134 load 0.039548 is 13.3% of average load 0.297313 LDB: Average compute 0.010227 is 3.4% of average load 0.297313 LDB: TIME 45545.7 LOAD: AVG 0.297313 MAX 0.322935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45545.7 LOAD: AVG 0.297313 MAX 0.322935 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45545.7 LOAD: AVG 0.297313 MAX 0.313554 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45545.8 LDB: =============== DONE WITH MIGRATION ================ 45545.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46319000 222.38 302.599 -72.0719 302.599 654.92 -149.949 -72.0719 -149.949 234.046 GPRESSURE: 46319000 232.262 101.489 -57.0955 262.884 603.282 -242.382 -138.58 -303.951 327.767 PRESSAVG: 46319000 63.5982 21.4473 -5.46529 21.4473 -26.8911 -64.79 -5.46529 -64.79 -35.1716 GPRESSAVG: 46319000 61.9841 21.9283 -3.25219 20.4951 -25.3815 -64.6902 -5.78438 -64.6357 -33.4303 TIMING: 46319000 CPU: 45545.7, 0.00847047/step Wall: 45545.7, 0.00847047/step, 8.66106 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46319000 1844.5880 10285.5366 6875.2114 87.2954 -67987.7800 -570.3252 0.0000 0.0000 21976.7572 -27488.7165 310.5647 -49465.4737 -27316.6506 308.4695 370.4484 387.7703 308665.6805 0.5118 1.0575 PRESSURE: 46319500 -226.749 -69.5395 34.0546 -69.5395 759.576 73.6947 34.0546 73.6947 82.7568 GPRESSURE: 46319500 -131.26 72.399 -95.9442 -288.787 777.515 44.0267 -111.809 72.2292 75.8889 PRESSAVG: 46319500 -31.4359 -17.7365 -19.8253 -17.7365 8.61947 -62.4805 -19.8253 -62.4805 -3.57261 GPRESSAVG: 46319500 -30.8127 -18.2401 -21.8141 -17.7166 9.28035 -61.1805 -17.1987 -63.1915 -3.06434 TIMING: 46319500 CPU: 45549.9, 0.00842452/step Wall: 45549.9, 0.00842452/step, 8.6129 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46319500 1854.8728 10416.7061 6894.2880 75.0410 -67806.5202 -570.8665 0.0000 0.0000 21866.4450 -27270.0339 309.0058 -49136.4789 -27101.9258 309.2506 205.1944 240.7149 310764.0818 -8.7964 -8.1989 WRITING COORDINATES TO DCD FILE AT STEP 46320000 WRITING COORDINATES TO RESTART FILE AT STEP 46320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46320000 -471.169 -180.646 42.2268 -180.646 517.809 -272.962 42.2268 -272.962 -428.188 GPRESSURE: 46320000 -437.962 -24.2234 163.745 79.4865 446.169 -289.656 -148.351 62.2713 -304.066 PRESSAVG: 46320000 22.9917 -33.6202 -17.2248 -33.6202 -17.619 -8.42452 -17.2248 -8.42452 2.43536 GPRESSAVG: 46320000 22.6165 -33.8597 -17.4521 -32.1139 -15.8673 -8.27114 -15.067 -9.3883 1.75368 TIMING: 46320000 CPU: 45554.1, 0.00842676/step Wall: 45554.1, 0.00842675/step, 8.61402 hours remaining, 3851.804688 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: 46320000 1895.9523 10484.9785 6809.0439 97.4605 -67738.6958 -639.2395 0.0000 0.0000 22105.6150 -26984.8851 312.3856 -49090.5001 -26817.7718 310.4618 -127.1828 -98.6199 309780.6794 2.6027 2.8343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46320000 LDB: ============= START OF LOAD BALANCING ============== 45558.9 LDB: ============== END OF LOAD BALANCING =============== 45558.9 LDB: =============== DONE WITH MIGRATION ================ 45558.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45559.2 LDB: Largest compute 131 load 0.040662 is 13.7% of average load 0.296532 LDB: Average compute 0.010203 is 3.4% of average load 0.296532 LDB: TIME 45559.2 LOAD: AVG 0.296532 MAX 0.31623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45559.2 LOAD: AVG 0.296532 MAX 0.31623 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45559.2 LOAD: AVG 0.296532 MAX 0.312578 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45559.2 LDB: =============== DONE WITH MIGRATION ================ 45559.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46320500 -492.138 -258.001 3.23437 -258.001 -443.682 -158.244 3.23437 -158.244 64.5685 GPRESSURE: 46320500 -388.19 -58.2251 -121.97 -323.875 -385.219 -211.259 46.5655 -129.138 -74.5468 PRESSAVG: 46320500 1.39525 15.829 8.56466 15.829 5.07587 -64.9479 8.56466 -64.9479 30.7073 GPRESSAVG: 46320500 0.562747 13.3962 6.03876 16.3165 3.56022 -66.448 8.93245 -66.3698 31.9252 TIMING: 46320500 CPU: 45558.4, 0.00843078/step Wall: 45558.4, 0.00843078/step, 8.61696 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46320500 1913.4771 10567.6725 6852.1458 87.1104 -67526.5277 -841.0792 0.0000 0.0000 21820.2759 -27126.9252 308.3533 -48947.2012 -26954.5964 311.7634 -290.4173 -282.6520 310864.1070 12.3928 12.0160 PRESSURE: 46321000 184.349 105.198 303.459 105.198 -483.322 -302.348 303.459 -302.348 290.454 GPRESSURE: 46321000 103.772 57.1439 455.089 -46.069 -245.43 -342.107 365.698 -278.708 183.004 PRESSAVG: 46321000 -21.2225 -31.542 -18.4554 -31.542 21.2661 -56.5474 -18.4554 -56.5474 -7.35893 GPRESSAVG: 46321000 -21.1058 -27.5044 -16.168 -31.982 19.5004 -56.2774 -18.2249 -55.0084 -6.71089 TIMING: 46321000 CPU: 45562.6, 0.00840047/step Wall: 45562.6, 0.00840047/step, 8.58481 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46321000 1925.0626 10367.6624 6835.6945 87.1647 -67389.6722 -801.2838 0.0000 0.0000 21974.9383 -27000.4336 310.5389 -48975.3718 -26830.5834 311.5885 -2.8397 13.7819 309240.0355 -2.4385 -2.7721 PRESSURE: 46321500 -91.8536 -49.4787 -74.6227 -49.4787 -329.174 -7.24029 -74.6227 -7.24029 151.803 GPRESSURE: 46321500 -106.733 101.58 100.26 -107.621 -241.546 -25.2354 -66.832 -58.3423 172.433 PRESSAVG: 46321500 28.3992 -19.2843 -11.6876 -19.2843 26.3885 -38.1704 -11.6876 -38.1704 10.1232 GPRESSAVG: 46321500 28.9074 -18.3482 -13.1657 -20.151 27.7223 -39.593 -11.8857 -37.036 8.33586 TIMING: 46321500 CPU: 45566.8, 0.00848271/step Wall: 45566.8, 0.00848271/step, 8.66768 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46321500 1907.3818 10201.0564 6918.6494 90.9068 -67749.5814 -672.6473 0.0000 0.0000 21914.2189 -27390.0154 309.6809 -49304.2343 -27208.6108 311.5508 -89.7418 -58.6153 309585.8281 21.6370 21.6552 LDB: ============= START OF LOAD BALANCING ============== 45572.4 LDB: ============== END OF LOAD BALANCING =============== 45572.4 LDB: =============== DONE WITH MIGRATION ================ 45572.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45572.8 LDB: Largest compute 134 load 0.036917 is 12.4% of average load 0.297269 LDB: Average compute 0.010224 is 3.4% of average load 0.297269 LDB: TIME 45572.8 LOAD: AVG 0.297269 MAX 0.324926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45572.8 LOAD: AVG 0.297269 MAX 0.324926 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45572.8 LOAD: AVG 0.297269 MAX 0.31293 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45572.8 LDB: =============== DONE WITH MIGRATION ================ 45572.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46322000 -191.83 -61.2432 60.6199 -61.2432 -572.422 82.9915 60.6199 82.9915 13.9427 GPRESSURE: 46322000 -85.1025 -122.557 128.993 -16.5233 -470.653 81.987 -6.27782 257.826 -79.4796 PRESSAVG: 46322000 12.5594 -14.8429 -4.54027 -14.8429 -16.4109 -16.116 -4.54027 -16.116 10.383 GPRESSAVG: 46322000 12.0566 -17.5994 -4.14572 -14.5029 -17.4229 -14.5914 -3.16244 -15.9115 9.42158 TIMING: 46322000 CPU: 45571, 0.0085054/step Wall: 45571, 0.0085054/step, 8.68968 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46322000 1888.7041 10248.4131 6921.4022 87.2248 -67820.6676 -574.5834 0.0000 0.0000 22006.0617 -27243.4451 310.9788 -49249.5069 -27071.4501 309.6560 -250.1028 -211.7451 310215.1444 2.1772 1.3517 PRESSURE: 46322500 -22.91 -246.429 174.644 -246.429 -59.7657 -87.2945 174.644 -87.2945 -683.059 GPRESSURE: 46322500 -120.864 -193.556 140.624 -298.904 71.6771 -241.492 19.0352 -158.974 -641.029 PRESSAVG: 46322500 60.489 -25.5899 3.3328 -25.5899 1.11725 -4.23577 3.3328 -4.23577 2.528 GPRESSAVG: 46322500 58.933 -27.3512 1.04401 -24.3572 3.75738 -5.61685 3.64894 -3.00076 1.73331 TIMING: 46322500 CPU: 45575.3, 0.00843745/step Wall: 45575.3, 0.00843745/step, 8.61909 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46322500 1817.4064 10264.1287 6845.3551 79.1220 -67817.9088 -602.8314 0.0000 0.0000 21884.6497 -27530.0781 309.2630 -49414.7278 -27351.2864 308.7746 -255.2448 -230.0720 311360.6330 21.3781 21.4746 PRESSURE: 46323000 461.796 386.564 293.398 386.564 -95.4776 174.77 293.398 174.77 -230.267 GPRESSURE: 46323000 396.465 321.911 201.548 195.314 -116.253 170.801 186.091 265.541 -106.302 PRESSAVG: 46323000 -14.2795 -59.8926 61.8182 -59.8926 -6.56768 4.32651 61.8182 4.32651 30.5621 GPRESSAVG: 46323000 -16.263 -58.5006 61.4157 -57.7451 -7.58179 4.76564 63.2629 2.49478 31.2774 TIMING: 46323000 CPU: 45579.5, 0.00839614/step Wall: 45579.5, 0.00839614/step, 8.57572 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46323000 1834.2728 10197.2604 6851.6655 91.4294 -67467.8926 -773.8866 0.0000 0.0000 21780.6769 -27486.4742 307.7937 -49267.1511 -27317.5000 308.0828 45.3506 57.9701 310572.5318 3.2383 2.4775 PRESSURE: 46323500 -516.587 -277.329 215.948 -277.329 -661.071 -94.0191 215.948 -94.0191 332.282 GPRESSURE: 46323500 -427.333 23.7486 219.06 -181.679 -617.09 -142.334 398.357 -133.816 299.333 PRESSAVG: 46323500 -45.9704 -64.5319 49.5941 -64.5319 8.51964 -12.0234 49.5941 -12.0234 8.03139 GPRESSAVG: 46323500 -47.2814 -64.2787 48.4269 -64.1269 10.2023 -12.3649 49.4439 -10.9272 8.68754 TIMING: 46323500 CPU: 45583.6, 0.00837178/step Wall: 45583.6, 0.00837178/step, 8.54968 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46323500 1867.9367 10465.4489 6819.4536 89.0169 -67718.8651 -668.0186 0.0000 0.0000 21841.8498 -27303.1776 308.6582 -49145.0274 -27124.3182 309.5604 -281.7919 -248.3635 311407.2786 -9.8065 -9.4639 LDB: ============= START OF LOAD BALANCING ============== 45585.9 LDB: ============== END OF LOAD BALANCING =============== 45585.9 LDB: =============== DONE WITH MIGRATION ================ 45585.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45586.2 LDB: Largest compute 1602 load 0.038889 is 13.1% of average load 0.296779 LDB: Average compute 0.010189 is 3.4% of average load 0.296779 LDB: TIME 45586.2 LOAD: AVG 0.296779 MAX 0.329376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45586.2 LOAD: AVG 0.296779 MAX 0.329376 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45586.2 LOAD: AVG 0.296779 MAX 0.313016 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45586.2 LDB: =============== DONE WITH MIGRATION ================ 45586.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46324000 70.197 -74.9512 104.967 -74.9512 -270.676 -291.413 104.967 -291.413 -445.406 GPRESSURE: 46324000 52.4361 -51.2081 -51.5693 110.347 -131.739 -514.836 308.457 -88.0393 -519.992 PRESSAVG: 46324000 -24.3867 -63.5597 -33.041 -63.5597 12.4567 -15.9802 -33.041 -15.9802 -17.6199 GPRESSAVG: 46324000 -23.6312 -62.1171 -34.4781 -65.8045 11.0504 -15.3342 -33.4156 -17.2443 -17.2816 TIMING: 46324000 CPU: 45587.9, 0.00844442/step Wall: 45587.9, 0.00844442/step, 8.62269 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46324000 1824.5486 10342.5631 6870.8167 89.7233 -67804.7452 -689.1887 0.0000 0.0000 22042.6523 -27323.6299 311.4959 -49366.2822 -27151.8749 309.5696 -215.2951 -199.7650 310715.9061 -9.8500 -9.9542 PRESSURE: 46324500 -308.713 36.9972 149.583 36.9972 -433.102 160.189 149.583 160.189 -470.015 GPRESSURE: 46324500 -318.506 95.2949 152.589 46.822 -403.783 124.791 262.64 82.8484 -426.247 PRESSAVG: 46324500 29.0085 -8.64479 43.2518 -8.64479 -64.6507 -34.7542 43.2518 -34.7542 0.507618 GPRESSAVG: 46324500 27.9013 -8.84021 43.7088 -5.39263 -63.4573 -32.4674 42.1274 -34.0651 -1.19322 TIMING: 46324500 CPU: 45592.1, 0.00839611/step Wall: 45592.1, 0.00839611/step, 8.5722 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46324500 1882.9956 10404.7207 6800.5831 83.0921 -67426.4702 -784.7902 0.0000 0.0000 21907.3368 -27132.5320 309.5836 -49039.8689 -26962.2246 311.1994 -403.9434 -382.8453 311388.2143 -11.7115 -12.2497 WRITING COORDINATES TO DCD FILE AT STEP 46325000 WRITING COORDINATES TO RESTART FILE AT STEP 46325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46325000 570.095 -76.9048 245.303 -76.9048 239.276 -34.1233 245.303 -34.1233 373.502 GPRESSURE: 46325000 643.573 -102.572 106.191 -129.622 175.748 72.7723 245.44 -43.8323 407.212 PRESSAVG: 46325000 78.2854 -17.0557 49.1017 -17.0557 -54.7851 -16.8956 49.1017 -16.8956 28.9089 GPRESSAVG: 46325000 80.2241 -16.7596 48.7823 -18.9456 -53.2986 -18.6882 49.3462 -15.6412 26.9239 TIMING: 46325000 CPU: 45596.2, 0.00835036/step Wall: 45596.2, 0.00835036/step, 8.52432 hours remaining, 3851.804688 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: 46325000 1915.7202 10449.2602 6849.0350 87.8875 -67764.7458 -454.2886 0.0000 0.0000 21907.9690 -27009.1625 309.5926 -48917.1316 -26840.1083 312.0332 394.2911 408.8442 309955.9049 17.4698 17.9498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46325000 LDB: ============= START OF LOAD BALANCING ============== 45599.3 LDB: ============== END OF LOAD BALANCING =============== 45599.3 LDB: =============== DONE WITH MIGRATION ================ 45599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45599.7 LDB: Largest compute 1272 load 0.037633 is 12.7% of average load 0.297282 LDB: Average compute 0.010222 is 3.4% of average load 0.297282 LDB: TIME 45599.7 LOAD: AVG 0.297282 MAX 0.322545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45599.7 LOAD: AVG 0.297282 MAX 0.322545 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45599.7 LOAD: AVG 0.297282 MAX 0.313544 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45599.7 LDB: =============== DONE WITH MIGRATION ================ 45599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46325500 67.4115 -228.479 -513.059 -228.479 388.197 -1.59082 -513.059 -1.59082 -441.587 GPRESSURE: 46325500 261.125 -139.298 -295.052 -336.031 215.566 -49.2927 -396.302 -76.92 -381.34 PRESSAVG: 46325500 -3.54137 -67.019 57.6616 -67.019 -79.5251 -50.3602 57.6616 -50.3602 -0.970059 GPRESSAVG: 46325500 -2.83453 -67.2258 58.1352 -68.3864 -77.8991 -50.506 58.0927 -49.8535 0.104409 TIMING: 46325500 CPU: 45600.5, 0.00841065/step Wall: 45600.5, 0.00841065/step, 8.5847 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46325500 1862.2931 10274.6733 6850.8673 82.8273 -67830.1497 -540.7699 0.0000 0.0000 22133.2573 -27167.0013 312.7762 -49300.2586 -26997.5311 310.6162 4.6737 31.7837 311182.4003 -28.0122 -26.8764 PRESSURE: 46326000 630.321 -404.872 -190.442 -404.872 -49.4034 310.593 -190.442 310.593 181.724 GPRESSURE: 46326000 607.77 -267.709 -131.212 -329.842 15.2588 151.724 95.59 332.473 185.585 PRESSAVG: 46326000 54.975 -28.7303 -30.1829 -28.7303 -13.0241 -36.9408 -30.1829 -36.9408 -4.69366 GPRESSAVG: 46326000 55.8179 -27.2294 -28.1362 -27.1456 -13.418 -36.6979 -31.1832 -35.4722 -4.05833 TIMING: 46326000 CPU: 45604.7, 0.00840272/step Wall: 45604.7, 0.00840272/step, 8.57544 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46326000 1825.3335 10223.6107 6809.8769 84.1787 -67875.2905 -547.9066 0.0000 0.0000 22246.4264 -27233.7709 314.3755 -49480.1973 -27064.4479 309.3217 254.2138 269.5380 310149.9448 12.4191 12.7805 PRESSURE: 46326500 180.942 105.089 184.237 105.089 -10.9371 -443.57 184.237 -443.57 317.915 GPRESSURE: 46326500 160.58 150.974 102.93 201.184 53.1215 -560.971 0.578468 -488.776 313.748 PRESSAVG: 46326500 -1.0522 -22.6161 -51.6254 -22.6161 4.14321 2.17361 -51.6254 2.17361 -9.08039 GPRESSAVG: 46326500 -2.56369 -24.3218 -52.8306 -22.2306 4.49472 2.54677 -50.8649 2.76528 -7.59452 TIMING: 46326500 CPU: 45608.8, 0.00837125/step Wall: 45608.8, 0.00837125/step, 8.54216 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46326500 1823.7922 10331.8580 6919.5302 86.1634 -67561.1122 -659.6453 0.0000 0.0000 21959.4346 -27099.9790 310.3199 -49059.4136 -26932.0322 310.9466 162.6399 175.8165 311481.4049 -1.9965 -1.8878 LDB: ============= START OF LOAD BALANCING ============== 45612.7 LDB: ============== END OF LOAD BALANCING =============== 45612.7 LDB: =============== DONE WITH MIGRATION ================ 45612.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45613.1 LDB: Largest compute 952 load 0.038081 is 12.8% of average load 0.296519 LDB: Average compute 0.010194 is 3.4% of average load 0.296519 LDB: TIME 45613.1 LOAD: AVG 0.296519 MAX 0.321139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45613.1 LOAD: AVG 0.296519 MAX 0.321139 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45613.1 LOAD: AVG 0.296519 MAX 0.312127 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45613.1 LDB: =============== DONE WITH MIGRATION ================ 45613.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46327000 127.578 -120.011 3.19649 -120.011 300.526 303.14 3.19649 303.14 160.643 GPRESSURE: 46327000 164.008 -188.365 45.3014 -115.789 143.654 157.246 -61.8219 389.347 296.633 PRESSAVG: 46327000 61.6379 12.6701 31.7684 12.6701 -76.7563 -6.7818 31.7684 -6.7818 -16.9551 GPRESSAVG: 46327000 61.2142 12.0157 32.2212 14.1184 -77.783 -5.29967 33.0634 -8.80992 -17.8987 TIMING: 46327000 CPU: 45613, 0.00839768/step Wall: 45613, 0.00839768/step, 8.56797 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46327000 1793.1842 10424.2373 6901.6226 79.6443 -67605.1738 -687.7193 0.0000 0.0000 22235.8756 -26858.3292 314.2264 -49094.2048 -26677.5821 311.0750 196.2491 201.4318 312340.2218 -10.6912 -11.4892 PRESSURE: 46327500 -92.9714 -335.222 205.755 -335.222 -71.9128 -321.53 205.755 -321.53 -275.78 GPRESSURE: 46327500 -362.973 -309.944 348.891 -193.881 -46.3087 -423.702 114.112 -319.056 11.9938 PRESSAVG: 46327500 52.3346 -19.1562 50.5025 -19.1562 -49.9373 -14.3882 50.5025 -14.3882 -24.0975 GPRESSAVG: 46327500 51.4974 -19.5644 51.6545 -19.3118 -50.2596 -15.59 51.7526 -13.7011 -21.7315 TIMING: 46327500 CPU: 45617.2, 0.00835627/step Wall: 45617.2, 0.00835627/step, 8.52456 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46327500 1826.8476 10414.2891 6881.6898 87.9448 -67425.4328 -864.8999 0.0000 0.0000 21877.5864 -27201.9750 309.1632 -49079.5614 -27028.4556 311.8220 -146.8879 -132.4294 312121.0845 -7.2334 -6.8312 PRESSURE: 46328000 400.919 148.442 -493.414 148.442 -193.068 -411.054 -493.414 -411.054 273.546 GPRESSURE: 46328000 369.605 -36.1016 -366.584 28.3465 -112.619 -530.164 -117.426 -343.621 365.783 PRESSAVG: 46328000 23.7615 -66.3499 -17.9039 -66.3499 -98.737 4.77537 -17.9039 4.77537 11.1274 GPRESSAVG: 46328000 24.0066 -66.6234 -16.8634 -65.2291 -99.4269 5.78071 -18.3466 0.911582 11.315 TIMING: 46328000 CPU: 45621.4, 0.00837407/step Wall: 45621.4, 0.00837407/step, 8.54155 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46328000 1865.4387 10348.4931 6901.7662 77.8023 -67513.9002 -846.4743 0.0000 0.0000 21960.8513 -27206.0228 310.3399 -49166.8741 -27034.3320 310.2272 160.4658 207.5896 311359.6032 -21.2827 -21.3684 LDB: ============= START OF LOAD BALANCING ============== 45626.2 LDB: ============== END OF LOAD BALANCING =============== 45626.2 LDB: =============== DONE WITH MIGRATION ================ 45626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45626.5 LDB: Largest compute 754 load 0.036963 is 12.4% of average load 0.297075 LDB: Average compute 0.010215 is 3.4% of average load 0.297075 LDB: TIME 45626.5 LOAD: AVG 0.297075 MAX 0.319835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45626.5 LOAD: AVG 0.297075 MAX 0.319835 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45626.5 LOAD: AVG 0.297075 MAX 0.313063 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45626.5 LDB: =============== DONE WITH MIGRATION ================ 45626.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46328500 447.414 -319.385 572.972 -319.385 -36.9369 -163.493 572.972 -163.493 41.3892 GPRESSURE: 46328500 352.086 -362.531 493.532 -290.794 112.364 -207.087 122.718 -224.404 52.4386 PRESSAVG: 46328500 23.0606 0.987823 26.4554 0.987823 11.7302 31.1308 26.4554 31.1308 -4.57336 GPRESSAVG: 46328500 22.2945 2.4681 27.7878 0.296159 11.7261 30.4435 27.003 31.2477 -5.20302 TIMING: 46328500 CPU: 45625.6, 0.00843548/step Wall: 45625.6, 0.00843548/step, 8.60302 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46328500 1879.4407 10217.7774 6881.4960 89.3341 -67693.1792 -678.1273 0.0000 0.0000 21885.0677 -27418.1906 309.2689 -49303.2582 -27248.5614 310.1923 150.6222 172.2961 309984.2719 10.0725 9.6059 PRESSURE: 46329000 323.052 112.385 143.265 112.385 37.0322 -99.0191 143.265 -99.0191 339.318 GPRESSURE: 46329000 286.348 -31.3853 256.737 153.261 168.263 -64.1993 3.03308 57.1792 286.765 PRESSAVG: 46329000 -8.97478 -74.0356 32.8641 -74.0356 -17.333 20.7998 32.8641 20.7998 4.97142 GPRESSAVG: 46329000 -8.68915 -73.9771 31.253 -71.8403 -15.7208 21.4798 29.3787 23.0141 4.04192 TIMING: 46329000 CPU: 45629.8, 0.00839895/step Wall: 45629.8, 0.00839895/step, 8.5646 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46329000 1848.5510 10339.0417 6883.7778 82.6808 -67911.7370 -626.1149 0.0000 0.0000 21784.6945 -27599.1060 307.8505 -49383.8005 -27430.7621 308.3515 233.1343 247.1253 310728.6192 -7.1121 -6.7893 PRESSURE: 46329500 -678.77 -290.309 -334.931 -290.309 205.647 -387.522 -334.931 -387.522 92.7319 GPRESSURE: 46329500 -464.878 -267.93 -222.829 -165.866 38.4524 -419.596 -224.191 -254.28 14.9688 PRESSAVG: 46329500 21.3265 -43.7959 37.2574 -43.7959 -32.5221 -15.8295 37.2574 -15.8295 -16.6625 GPRESSAVG: 46329500 18.9735 -41.2296 35.893 -41.5168 -32.1811 -16.3191 42.1662 -16.1603 -15.0705 TIMING: 46329500 CPU: 45634, 0.00841846/step Wall: 45634, 0.00841846/step, 8.58332 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46329500 1843.3439 10350.5362 6900.3628 91.7297 -67753.4126 -708.3075 0.0000 0.0000 21943.9006 -27331.8469 310.1003 -49275.7475 -27155.3952 308.8003 -126.7969 -137.1523 310896.6174 -9.2861 -9.4260 LDB: ============= START OF LOAD BALANCING ============== 45639.6 LDB: ============== END OF LOAD BALANCING =============== 45639.6 LDB: =============== DONE WITH MIGRATION ================ 45639.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45640 LDB: Largest compute 127 load 0.039587 is 13.3% of average load 0.297466 LDB: Average compute 0.010256 is 3.4% of average load 0.297466 LDB: TIME 45640 LOAD: AVG 0.297466 MAX 0.322853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45640 LOAD: AVG 0.297466 MAX 0.322853 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45640 LOAD: AVG 0.297466 MAX 0.313705 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45640 LDB: =============== DONE WITH MIGRATION ================ 45640 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46330000 WRITING COORDINATES TO RESTART FILE AT STEP 46330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46330000 -627.129 9.7329 395.574 9.7329 -994.003 131.985 395.574 131.985 -452.967 GPRESSURE: 46330000 -545.757 -96.7719 226.065 -135.523 -982.562 242.199 44.0787 34.5721 -508.42 PRESSAVG: 46330000 11.1348 -3.90934 -21.6908 -3.90934 -47.2007 -6.27132 -21.6908 -6.27132 4.03159 GPRESSAVG: 46330000 11.0616 -4.3129 -22.9922 -5.77776 -46.9563 -6.20665 -21.9576 -6.42076 4.36025 TIMING: 46330000 CPU: 45638.3, 0.00844659/step Wall: 45638.3, 0.00844659/step, 8.61082 hours remaining, 3851.804688 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: 46330000 1868.8214 10427.0908 6903.5063 86.0943 -67447.3605 -956.8158 0.0000 0.0000 21894.8699 -27223.7937 309.4075 -49118.6636 -27050.5836 310.6909 -691.3662 -678.9131 310897.4677 -10.6781 -10.5115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46330000 PRESSURE: 46330500 -160.064 -115.097 114.55 -115.097 -198.04 -274.373 114.55 -274.373 98.779 GPRESSURE: 46330500 -154.355 49.7937 50.2042 36.012 -40.0189 -481.66 152.449 -442.648 -12.602 PRESSAVG: 46330500 31.6914 -27.7619 49.2415 -27.7619 -48.1418 -13.875 49.2415 -13.875 -21.8724 GPRESSAVG: 46330500 30.5931 -28.8489 49.4772 -30.2037 -46.8053 -14.6096 47.4046 -13.9545 -20.4403 TIMING: 46330500 CPU: 45642.5, 0.00841006/step Wall: 45642.5, 0.00841006/step, 8.57243 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46330500 1925.0062 10264.0629 6852.8147 80.1580 -67695.8738 -714.0511 0.0000 0.0000 21900.6927 -27387.1903 309.4897 -49287.8831 -27216.6667 309.9303 -86.4416 -68.9918 310311.0563 -12.7743 -12.2175 PRESSURE: 46331000 -375.515 -185.175 96.6344 -185.175 101.768 481.929 96.6344 481.929 -115.444 GPRESSURE: 46331000 -334.33 -62.9896 369.434 -202.181 185.267 429.686 -17.693 400.599 -232.52 PRESSAVG: 46331000 -100.432 9.02483 8.48953 9.02483 -4.70753 29.7023 8.48953 29.7023 2.4065 GPRESSAVG: 46331000 -98.359 9.25153 8.61703 11.6086 -6.19775 28.9904 5.59283 32.1363 2.6242 TIMING: 46331000 CPU: 45646.7, 0.00839498/step Wall: 45646.7, 0.00839498/step, 8.55588 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46331000 1911.0282 10252.2408 6845.9446 84.8082 -67860.7231 -545.7121 0.0000 0.0000 22002.8157 -27309.5976 310.9329 -49312.4133 -27124.4144 310.5723 -129.7302 -127.1941 310569.9938 -34.2443 -33.9775 PRESSURE: 46331500 694.814 59.7003 322.839 59.7003 -76.0921 -283.409 322.839 -283.409 -44.7054 GPRESSURE: 46331500 693.21 96.1513 548.838 235.443 -43.5147 -150.073 249.214 -386.251 -52.5186 PRESSAVG: 46331500 -37.2527 -5.40104 -60.3885 -5.40104 95.7147 10.2888 -60.3885 10.2888 17.8223 GPRESSAVG: 46331500 -34.8391 -7.16083 -60.7944 -4.98842 94.9414 12.0463 -59.5198 11.2264 16.1869 TIMING: 46331500 CPU: 45650.8, 0.00837392/step Wall: 45650.8, 0.00837391/step, 8.53325 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46331500 1919.2689 10266.4725 6840.2718 84.7893 -67677.9740 -732.1192 0.0000 0.0000 21813.0398 -27486.2510 308.2511 -49299.2908 -27309.4966 309.8302 191.3390 199.0588 310769.1299 25.4281 25.4297 LDB: ============= START OF LOAD BALANCING ============== 45653.1 LDB: ============== END OF LOAD BALANCING =============== 45653.1 LDB: =============== DONE WITH MIGRATION ================ 45653.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45653.4 LDB: Largest compute 131 load 0.038604 is 13.0% of average load 0.297107 LDB: Average compute 0.010212 is 3.4% of average load 0.297107 LDB: TIME 45653.4 LOAD: AVG 0.297107 MAX 0.329768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45653.4 LOAD: AVG 0.297107 MAX 0.329768 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45653.4 LOAD: AVG 0.297107 MAX 0.313192 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45653.4 LDB: =============== DONE WITH MIGRATION ================ 45653.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46332000 492.265 246.418 -92.6379 246.418 128.936 -335.477 -92.6379 -335.477 -432.35 GPRESSURE: 46332000 419.81 67.1598 -226.051 141.489 248.049 -146.341 171.863 -229.264 -370.317 PRESSAVG: 46332000 30.1545 -49.633 -0.558987 -49.633 -4.19293 -31.6042 -0.558987 -31.6042 -16.1272 GPRESSAVG: 46332000 29.259 -51.3705 -1.38617 -48.7432 -5.66807 -29.0926 -2.99153 -32.8648 -17.9918 TIMING: 46332000 CPU: 45655, 0.00840014/step Wall: 45655, 0.00840014/step, 8.55881 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46332000 1894.3327 10341.1863 6850.3705 71.5470 -67980.3453 -508.7908 0.0000 0.0000 21904.3241 -27427.3755 309.5411 -49331.6996 -27256.8941 309.7501 62.9505 99.1809 311298.0208 3.2781 1.8664 PRESSURE: 46332500 144.143 138.589 59.0798 138.589 -188.395 -363.997 59.0798 -363.997 -112.045 GPRESSURE: 46332500 158.586 246.228 101.095 283.501 -209.711 -295.477 -34.8858 -206.581 -59.3383 PRESSAVG: 46332500 108.666 17.2502 -0.196866 17.2502 -160.568 21.3453 -0.196866 21.3453 -7.94822 GPRESSAVG: 46332500 107.563 21.0641 -1.95802 18.4801 -161.041 20.3295 1.56749 22.1656 -6.76854 TIMING: 46332500 CPU: 45659.2, 0.00838607/step Wall: 45659.2, 0.00838607/step, 8.5433 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46332500 1899.9138 10312.2880 6870.2025 82.2464 -67925.8221 -495.9437 0.0000 0.0000 22014.3137 -27242.8013 311.0954 -49257.1150 -27068.5748 310.0436 -52.0988 -36.8210 310813.5606 -19.9501 -20.0822 PRESSURE: 46333000 11.5848 40.2544 -342.367 40.2544 106.513 19.5216 -342.367 19.5216 319.387 GPRESSURE: 46333000 48.1991 138.75 -316.434 -37.9574 144.309 134.636 -289.436 -110.466 210.572 PRESSAVG: 46333000 116.892 15.8329 26.5229 15.8329 -55.6917 -27.2994 26.5229 -27.2994 31.3678 GPRESSAVG: 46333000 117.016 17.4088 24.3624 13.6939 -55.8813 -27.975 27.6975 -28.6098 29.98 TIMING: 46333000 CPU: 45663.4, 0.00840147/step Wall: 45663.4, 0.00840147/step, 8.55783 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46333000 1844.5952 10375.2049 6803.3588 93.5231 -67773.5379 -658.7987 0.0000 0.0000 21851.7331 -27463.9215 308.7979 -49315.6545 -27293.9522 310.1978 145.8285 134.3601 309635.1464 30.8561 30.3715 LDB: ============= START OF LOAD BALANCING ============== 45666.5 LDB: ============== END OF LOAD BALANCING =============== 45666.5 LDB: =============== DONE WITH MIGRATION ================ 45666.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45666.8 LDB: Largest compute 754 load 0.039186 is 13.2% of average load 0.297321 LDB: Average compute 0.010234 is 3.4% of average load 0.297321 LDB: TIME 45666.8 LOAD: AVG 0.297321 MAX 0.322272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45666.9 LOAD: AVG 0.297321 MAX 0.322272 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45666.9 LOAD: AVG 0.297321 MAX 0.313618 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45666.9 LDB: =============== DONE WITH MIGRATION ================ 45666.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46333500 11.9145 -366.029 212.81 -366.029 -602.471 119.993 212.81 119.993 59.234 GPRESSURE: 46333500 -94.2036 -372.515 334.46 -205.821 -444.975 126.361 120.237 -22.9896 20.6841 PRESSAVG: 46333500 103.106 -21.6048 -49.23 -21.6048 -31.5122 -4.91252 -49.23 -4.91252 -6.25168 GPRESSAVG: 46333500 104.241 -22.6182 -48.6774 -19.5472 -32.4948 -6.69799 -50.9919 -5.0792 -4.9235 TIMING: 46333500 CPU: 45667.6, 0.00839256/step Wall: 45667.6, 0.00839256/step, 8.54759 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46333500 1862.2764 10343.7423 6863.0942 93.9327 -67659.2660 -765.4810 0.0000 0.0000 21926.3455 -27335.3559 309.8523 -49261.7014 -27164.7464 310.2976 -177.1075 -172.8315 310698.1318 21.7807 22.2743 PRESSURE: 46334000 206.957 184.125 -173.333 184.125 -426.974 13.3302 -173.333 13.3302 -286.882 GPRESSURE: 46334000 105.848 -26.9704 -96.9053 169.898 -455.055 -96.009 30.184 149.782 -132.663 PRESSAVG: 46334000 14.592 1.99417 23.7563 1.99417 -26.8967 -38.3012 23.7563 -38.3012 17.161 GPRESSAVG: 46334000 16.1798 1.06822 23.7754 0.8263 -28.2813 -37.3338 26.4035 -37.4193 18.3869 TIMING: 46334000 CPU: 45671.8, 0.00839384/step Wall: 45671.8, 0.00839384/step, 8.54773 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46334000 1851.0029 10429.9834 6833.7025 81.8247 -67839.6851 -648.2106 0.0000 0.0000 22063.8892 -27227.4931 311.7960 -49291.3823 -27061.1271 310.3818 -168.9664 -160.6234 310625.5015 1.6188 2.0951 PRESSURE: 46334500 -439.885 -145.846 223.381 -145.846 -563.115 -129.123 223.381 -129.123 -290.506 GPRESSURE: 46334500 -425.201 6.39714 254.071 84.5854 -522.611 -218.579 283.604 -54.778 -264.777 PRESSAVG: 46334500 28.2581 -73.0956 0.587198 -73.0956 -61.5648 -15.6188 0.587198 -15.6188 10.5385 GPRESSAVG: 46334500 28.6603 -71.9242 -0.326067 -73.886 -61.9803 -12.6741 2.16419 -14.917 10.5575 TIMING: 46334500 CPU: 45676, 0.00835777/step Wall: 45676, 0.00835778/step, 8.50984 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46334500 1861.9237 10201.4783 6779.9794 83.5274 -67576.5502 -741.6434 0.0000 0.0000 21879.9085 -27511.3764 309.1960 -49391.2849 -27332.9265 310.7291 -431.1687 -404.1967 311066.7823 -7.5894 -7.5875 LDB: ============= START OF LOAD BALANCING ============== 45679.9 LDB: ============== END OF LOAD BALANCING =============== 45679.9 LDB: =============== DONE WITH MIGRATION ================ 45679.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45680.3 LDB: Largest compute 138 load 0.037625 is 12.7% of average load 0.296142 LDB: Average compute 0.010167 is 3.4% of average load 0.296142 LDB: TIME 45680.3 LOAD: AVG 0.296142 MAX 0.318635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45680.3 LOAD: AVG 0.296142 MAX 0.318635 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45680.3 LOAD: AVG 0.296142 MAX 0.312122 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45680.3 LDB: =============== DONE WITH MIGRATION ================ 45680.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46335000 WRITING COORDINATES TO RESTART FILE AT STEP 46335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46335000 -177.477 -180.355 -367.599 -180.355 -27.9217 -227.707 -367.599 -227.707 615.386 GPRESSURE: 46335000 -294.873 -219.457 -612.369 44.1492 219.324 -291.441 -290.19 -48.1074 570.425 PRESSAVG: 46335000 -7.93594 -4.45222 -17.6381 -4.45222 -53.5067 10.513 -17.6381 10.513 6.1679 GPRESSAVG: 46335000 -7.78956 -5.47938 -16.6349 -4.67587 -54.2251 8.52653 -17.6324 10.2633 6.00805 TIMING: 46335000 CPU: 45680.2, 0.00845268/step Wall: 45680.2, 0.00845268/step, 8.6053 hours remaining, 3851.804688 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: 46335000 1833.7604 10210.6138 6798.4645 75.0529 -67492.8802 -656.7788 0.0000 0.0000 21940.7631 -27291.0043 310.0560 -49231.7673 -27110.3392 309.6904 136.6624 164.9584 311220.1793 -18.4249 -18.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46335000 PRESSURE: 46335500 735.664 -91.0841 111.379 -91.0841 702.027 10.8511 111.379 10.8511 7.58366 GPRESSURE: 46335500 482.381 -191.709 129.47 -144.633 837.221 -36.7141 305.075 240.044 155.46 PRESSAVG: 46335500 -6.1033 17.5738 -61.9341 17.5738 35.6489 3.65627 -61.9341 3.65627 4.87336 GPRESSAVG: 46335500 -7.03912 18.3348 -61.3865 15.117 33.9281 4.65373 -61.2375 1.28546 5.35157 TIMING: 46335500 CPU: 45684.4, 0.00843017/step Wall: 45684.4, 0.00843017/step, 8.58121 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46335500 1833.1922 10331.8007 6813.8582 76.6489 -67870.9930 -526.5700 0.0000 0.0000 21824.3890 -27517.6740 308.4115 -49342.0630 -27344.0536 309.8052 481.7580 491.6874 309898.9500 11.4730 10.7468 PRESSURE: 46336000 -319.275 508.975 329.28 508.975 -334.099 249.047 329.28 249.047 -431.21 GPRESSURE: 46336000 -39.3007 295.32 261.024 438.586 -440.329 208.844 218.001 234.196 -519.209 PRESSAVG: 46336000 -48.9369 68.0326 61.2888 68.0326 10.6 38.0341 61.2888 38.0341 -8.27674 GPRESSAVG: 46336000 -48.1281 69.2909 61.1034 66.2406 10.6772 36.0972 62.0977 40.5411 -8.06773 TIMING: 46336000 CPU: 45688.6, 0.00839158/step Wall: 45688.6, 0.00839159/step, 8.54077 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46336000 1868.8608 10351.3174 6792.6157 73.5801 -67697.5587 -731.5436 0.0000 0.0000 21860.0187 -27482.7096 308.9150 -49342.7283 -27319.4702 309.1754 -361.5278 -332.9461 309988.1802 -15.5379 -15.1729 LDB: ============= START OF LOAD BALANCING ============== 45693.4 LDB: ============== END OF LOAD BALANCING =============== 45693.4 LDB: =============== DONE WITH MIGRATION ================ 45693.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45693.7 LDB: Largest compute 1180 load 0.039296 is 13.2% of average load 0.298029 LDB: Average compute 0.010235 is 3.4% of average load 0.298029 LDB: TIME 45693.8 LOAD: AVG 0.298029 MAX 0.324467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45693.8 LOAD: AVG 0.298029 MAX 0.324467 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45693.8 LOAD: AVG 0.298029 MAX 0.31434 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45693.8 LDB: =============== DONE WITH MIGRATION ================ 45693.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46336500 318.439 -74.474 248.866 -74.474 65.1273 -156.064 248.866 -156.064 148.743 GPRESSURE: 46336500 335.56 -56.2586 131.847 -141.624 135.593 -174.557 206.378 1.95016 82.0481 PRESSAVG: 46336500 35.3821 -50.9395 9.2332 -50.9395 -0.778473 39.5908 9.2332 39.5908 16.1264 GPRESSAVG: 46336500 35.875 -51.2432 9.29328 -51.1419 0.635413 39.6164 8.91341 39.0901 15.518 TIMING: 46336500 CPU: 45692.9, 0.0084411/step Wall: 45692.9, 0.0084411/step, 8.59 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46336500 1827.2814 10324.7575 6823.3661 91.1660 -67933.7133 -634.6177 0.0000 0.0000 21830.1314 -27671.6285 308.4926 -49501.7599 -27502.9010 309.3389 177.4365 184.4004 309662.7940 16.9100 17.3428 PRESSURE: 46337000 382.307 201.233 138.473 201.233 98.5552 268.186 138.473 268.186 -168.1 GPRESSURE: 46337000 375.165 150.089 156.13 -66.6585 89.1214 433.051 176.165 103.517 -84.272 PRESSAVG: 46337000 29.0875 -5.29552 37.6071 -5.29552 -5.7724 19.3687 37.6071 19.3687 -2.81576 GPRESSAVG: 46337000 29.8884 -6.80596 37.9712 -5.29851 -7.52914 21.0022 37.9334 19.5984 -3.14782 TIMING: 46337000 CPU: 45697, 0.00837135/step Wall: 45697, 0.00837134/step, 8.51784 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46337000 1837.3163 10352.3330 6772.6240 77.7826 -67918.3156 -616.7322 0.0000 0.0000 21712.5701 -27782.4219 306.8313 -49494.9920 -27610.1871 309.2562 104.2542 126.6715 311399.7117 6.8331 6.4038 PRESSURE: 46337500 -139.147 -71.6147 44.9143 -71.6147 308.406 -234.906 44.9143 -234.906 814.135 GPRESSURE: 46337500 45.3348 -149.051 45.486 103.708 300.343 -178.8 10.4103 -414.248 650.677 PRESSAVG: 46337500 23.01 -4.64446 1.99485 -4.64446 -0.311802 7.55661 1.99485 7.55661 21.3407 GPRESSAVG: 46337500 23.0372 -6.92325 -0.0562869 -4.67948 1.56859 5.12152 2.99647 7.67644 21.9187 TIMING: 46337500 CPU: 45701.2, 0.00834793/step Wall: 45701.2, 0.00834793/step, 8.49286 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46337500 1825.2853 10340.4516 6764.4433 80.1208 -67705.3978 -898.8065 0.0000 0.0000 21981.4566 -27612.4467 310.6311 -49593.9033 -27436.0130 309.0701 327.7982 332.1183 308790.5456 14.6797 15.5082 LDB: ============= START OF LOAD BALANCING ============== 45706.8 LDB: ============== END OF LOAD BALANCING =============== 45706.8 LDB: =============== DONE WITH MIGRATION ================ 45706.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45707.2 LDB: Largest compute 1844 load 0.039211 is 13.1% of average load 0.298809 LDB: Average compute 0.010242 is 3.4% of average load 0.298809 LDB: TIME 45707.2 LOAD: AVG 0.298809 MAX 0.325382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45707.2 LOAD: AVG 0.298809 MAX 0.325382 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45707.2 LOAD: AVG 0.298809 MAX 0.315099 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45707.2 LDB: =============== DONE WITH MIGRATION ================ 45707.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46338000 212.3 -96.8021 -386.568 -96.8021 163.321 26.7485 -386.568 26.7485 9.76853 GPRESSURE: 46338000 159.509 -222.015 -219.323 -201.042 48.6883 3.45713 -206.534 130.527 160.03 PRESSAVG: 46338000 12.7853 -22.9272 48.42 -22.9272 17.238 60.9534 48.42 60.9534 6.37429 GPRESSAVG: 46338000 11.4242 -23.3044 48.847 -23.0474 17.2289 63.3641 46.6264 59.0268 6.37939 TIMING: 46338000 CPU: 45705.4, 0.00844821/step Wall: 45705.4, 0.00844821/step, 8.59371 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46338000 1836.7219 10334.9740 6803.2077 88.1394 -67803.3334 -835.7725 0.0000 0.0000 21968.0263 -27608.0366 310.4413 -49576.0629 -27429.9121 308.3426 128.4631 122.7422 310233.0420 12.1325 11.6775 PRESSURE: 46338500 -40.2683 -271.693 161.184 -271.693 -396.789 -411.09 161.184 -411.09 -100.663 GPRESSURE: 46338500 91.9572 -331.842 20.6198 -222.184 -410.407 -372.329 140.273 -489.764 -26.6209 PRESSAVG: 46338500 -11.4041 -30.6988 20.8488 -30.6988 -0.642372 46.8724 20.8488 46.8724 -1.50189 GPRESSAVG: 46338500 -8.7511 -29.4842 21.4892 -32.1268 0.456969 47.7889 20.2332 47.2173 -2.32962 TIMING: 46338500 CPU: 45709.6, 0.00839215/step Wall: 45709.6, 0.00839215/step, 8.53552 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46338500 1891.9462 10382.7544 6753.4384 82.5059 -67695.4080 -739.6937 0.0000 0.0000 21817.2634 -27507.1934 308.3108 -49324.4568 -27336.0540 309.5594 -179.2400 -115.0237 310075.8196 -4.5161 -3.5412 PRESSURE: 46339000 -465.053 324.445 -29.9004 324.445 -492.621 99.0049 -29.9004 99.0049 -59.6841 GPRESSURE: 46339000 -347.856 315.236 93.9 212.698 -492.56 102.672 65.4569 -11.164 -111.693 PRESSAVG: 46339000 23.5673 -16.8581 -22.3537 -16.8581 -18.7204 10.038 -22.3537 10.038 -19.0539 GPRESSAVG: 46339000 26.3006 -16.3714 -23.4678 -13.9136 -19.9119 8.5119 -21.7908 9.69784 -19.3233 TIMING: 46339000 CPU: 45713.8, 0.00837163/step Wall: 45713.8, 0.00837163/step, 8.51348 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46339000 1935.7064 10294.1038 6884.2469 94.3662 -67783.0084 -799.6313 0.0000 0.0000 21841.3299 -27532.8866 308.6509 -49374.2164 -27350.7502 309.0605 -339.1193 -317.3694 311030.1390 -4.7357 -4.3115 PRESSURE: 46339500 -46.743 286.245 194.177 286.245 -354.17 -119.277 194.177 -119.277 183.07 GPRESSURE: 46339500 -132.027 114.58 341.117 301.981 -216.407 -131.577 147.989 -227.53 215.586 PRESSAVG: 46339500 -26.467 -36.0942 -38.4008 -36.0942 -1.17767 -5.11705 -38.4008 -5.11705 7.77419 GPRESSAVG: 46339500 -25.2326 -36.6098 -36.1617 -35.1487 -0.216913 -5.5288 -41.7836 -6.92017 7.33516 TIMING: 46339500 CPU: 45718, 0.00835185/step Wall: 45718, 0.00835185/step, 8.4922 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46339500 1846.3495 10438.7507 6863.8206 82.1778 -67666.3309 -908.6116 0.0000 0.0000 21772.5253 -27571.3186 307.6785 -49343.8439 -27399.0385 309.4890 -72.6144 -44.2826 310572.0726 -6.6235 -6.0381 LDB: ============= START OF LOAD BALANCING ============== 45720.2 LDB: ============== END OF LOAD BALANCING =============== 45720.2 LDB: =============== DONE WITH MIGRATION ================ 45720.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45720.6 LDB: Largest compute 138 load 0.038228 is 12.8% of average load 0.298758 LDB: Average compute 0.010245 is 3.4% of average load 0.298758 LDB: TIME 45720.6 LOAD: AVG 0.298758 MAX 0.324226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45720.6 LOAD: AVG 0.298758 MAX 0.324226 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45720.6 LOAD: AVG 0.298758 MAX 0.314952 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45720.6 LDB: =============== DONE WITH MIGRATION ================ 45720.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46340000 WRITING COORDINATES TO RESTART FILE AT STEP 46340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46340000 -436.112 106.511 166.342 106.511 238.715 108.306 166.342 108.306 137.783 GPRESSURE: 46340000 -393.142 71.2081 73.8317 238.381 252.818 277.829 191.228 -30.0771 177.011 PRESSAVG: 46340000 -10.4673 -73.3525 -38.8752 -73.3525 76.7275 17.5035 -38.8752 17.5035 7.66228 GPRESSAVG: 46340000 -9.41276 -72.7454 -39.8036 -74.4017 76.2143 17.1029 -38.2757 15.814 8.04463 TIMING: 46340000 CPU: 45722.2, 0.0084627/step Wall: 45722.2, 0.0084627/step, 8.60375 hours remaining, 3851.804688 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: 46340000 1840.3074 10531.4404 6857.3519 77.6345 -67658.5293 -909.7175 0.0000 0.0000 21853.8731 -27407.6396 308.8281 -49261.5127 -27239.0964 309.5677 -19.8712 12.2290 309387.1764 24.6408 24.9487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46340000 PRESSURE: 46340500 -608.15 -182.96 371.12 -182.96 -140.503 -271.96 371.12 -271.96 -133.991 GPRESSURE: 46340500 -562.006 -323.729 260.552 10.1871 -100.655 -118.354 218.057 -178.958 -200.676 PRESSAVG: 46340500 -53.6105 -53.2157 6.07761 -53.2157 42.5879 36.7998 6.07761 36.7998 -11.7982 GPRESSAVG: 46340500 -54.1383 -52.5717 7.86018 -52.69 44.2393 38.8394 5.71507 38.2918 -10.7561 TIMING: 46340500 CPU: 45726.4, 0.00842412/step Wall: 45726.4, 0.00842412/step, 8.56336 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46340500 1852.8169 10413.8934 6806.4197 104.0007 -67897.0142 -730.0518 0.0000 0.0000 21986.4294 -27463.5060 310.7013 -49449.9354 -27285.4190 309.4964 -294.2150 -287.7788 310738.8568 -7.6069 -6.8850 PRESSURE: 46341000 61.2344 -31.8067 -76.6909 -31.8067 -203.511 -228.964 -76.6909 -228.964 460.506 GPRESSURE: 46341000 176.565 -81.2917 -41.1204 89.3388 -112.336 -231.987 56.5043 -202.521 333.03 PRESSAVG: 46341000 3.99586 -84.3355 48.9988 -84.3355 -6.04978 35.6835 48.9988 35.6835 7.56071 GPRESSAVG: 46341000 4.9611 -86.3835 48.5182 -81.8894 -6.1452 33.8064 48.8391 37.5139 7.77115 TIMING: 46341000 CPU: 45730.7, 0.00841015/step Wall: 45730.7, 0.00841015/step, 8.54798 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46341000 1844.7094 10344.5432 6869.1517 78.8912 -67716.5107 -730.1151 0.0000 0.0000 22105.5529 -27203.7773 312.3847 -49309.3302 -27023.9612 311.1996 106.0766 132.4193 309861.6433 1.8356 2.1957 LDB: ============= START OF LOAD BALANCING ============== 45733.7 LDB: ============== END OF LOAD BALANCING =============== 45733.7 LDB: =============== DONE WITH MIGRATION ================ 45733.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45734.1 LDB: Largest compute 2940 load 0.036290 is 12.1% of average load 0.298915 LDB: Average compute 0.010264 is 3.4% of average load 0.298915 LDB: TIME 45734.1 LOAD: AVG 0.298915 MAX 0.32577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45734.1 LOAD: AVG 0.298915 MAX 0.32577 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45734.1 LOAD: AVG 0.298915 MAX 0.314899 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45734.1 LDB: =============== DONE WITH MIGRATION ================ 45734.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46341500 327.51 151.069 -51.6004 151.069 -346.875 -175.972 -51.6004 -175.972 -130.629 GPRESSURE: 46341500 233.363 75.9822 40.1447 214.739 -316.195 74.5262 28.774 -272.681 -67.1789 PRESSAVG: 46341500 31.0076 -22.4468 58.3939 -22.4468 6.92311 32.0585 58.3939 32.0585 22.04 GPRESSAVG: 46341500 30.3543 -23.5076 59.5722 -22.1589 5.7464 34.193 56.6332 32.0346 23.8007 TIMING: 46341500 CPU: 45734.9, 0.00848637/step Wall: 45734.9, 0.00848637/step, 8.62427 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46341500 1839.9767 10281.2533 6843.8017 79.7967 -67782.3414 -664.2170 0.0000 0.0000 21949.6978 -27452.0322 310.1823 -49401.7300 -27275.5788 310.7808 -49.9978 -50.0038 310212.9212 19.9902 19.9671 PRESSURE: 46342000 -121.486 -57.0217 -237.784 -57.0217 11.0401 265.465 -237.784 265.465 -633.214 GPRESSURE: 46342000 66.8539 -180.629 -185.593 -274.811 -12.3178 376.502 -279.411 253.835 -739.526 PRESSAVG: 46342000 5.41353 -34.6941 -8.64067 -34.6941 -8.19404 10.5445 -8.64067 10.5445 44.0823 GPRESSAVG: 46342000 7.89283 -35.2761 -10.7227 -36.9687 -8.36673 7.7682 -7.65125 9.49547 43.7683 TIMING: 46342000 CPU: 45739.1, 0.00842947/step Wall: 45739.1, 0.00842947/step, 8.56528 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46342000 1860.0535 10343.1920 6795.6088 79.3027 -67597.6735 -902.0949 0.0000 0.0000 22005.3448 -27416.2667 310.9686 -49421.6115 -27248.9663 310.4823 -247.8866 -228.3301 310537.2862 13.7673 14.4315 PRESSURE: 46342500 -71.7839 -96.7523 -206.33 -96.7523 237.714 -373.915 -206.33 -373.915 -167.231 GPRESSURE: 46342500 -14.3327 -76.5904 -46.4382 -100.606 91.6512 -345.828 -168.018 -284.776 -40.3703 PRESSAVG: 46342500 -7.26003 -35.252 -37.1765 -35.252 14.694 27.1489 -37.1765 27.1489 -11.3015 GPRESSAVG: 46342500 -7.34875 -35.7888 -38.0762 -33.1201 17.4314 29.0981 -37.3339 27.6024 -11.0577 TIMING: 46342500 CPU: 45743.3, 0.00844403/step Wall: 45743.3, 0.00844403/step, 8.5789 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46342500 1854.3560 10383.6775 6882.3571 79.2935 -67672.5881 -714.0620 0.0000 0.0000 21882.9324 -27304.0336 309.2388 -49186.9660 -27140.3025 309.7345 -0.4338 12.3161 310235.4268 -1.2892 -0.3250 LDB: ============= START OF LOAD BALANCING ============== 45747.3 LDB: ============== END OF LOAD BALANCING =============== 45747.3 LDB: =============== DONE WITH MIGRATION ================ 45747.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45747.6 LDB: Largest compute 3186 load 0.038956 is 13.1% of average load 0.296844 LDB: Average compute 0.010229 is 3.4% of average load 0.296844 LDB: TIME 45747.6 LOAD: AVG 0.296844 MAX 0.323374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45747.6 LOAD: AVG 0.296844 MAX 0.323374 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45747.6 LOAD: AVG 0.296844 MAX 0.312762 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45747.6 LDB: =============== DONE WITH MIGRATION ================ 45747.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46343000 574.878 -368.325 -260.333 -368.325 429.181 586.206 -260.333 586.206 624.154 GPRESSURE: 46343000 543.753 -278.626 -246.666 -197.635 516.883 557.412 -215.613 517.987 612.943 PRESSAVG: 46343000 28.8303 -13.7781 86.0017 -13.7781 -36.0987 -5.67258 86.0017 -5.67258 8.74055 GPRESSAVG: 46343000 26.5491 -12.0881 85.8865 -16.1098 -36.0919 -4.44477 83.5496 -4.98255 9.24424 TIMING: 46343000 CPU: 45747.5, 0.0084192/step Wall: 45747.5, 0.0084192/step, 8.55251 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46343000 1848.7832 10307.9819 6849.0164 81.2283 -68195.1319 -287.2033 0.0000 0.0000 21988.8058 -27406.5196 310.7349 -49395.3254 -27232.7509 310.4417 542.7374 557.8597 310973.1226 0.4907 -0.0995 PRESSURE: 46343500 243.51 15.7231 455.32 15.7231 -988.241 -288.472 455.32 -288.472 171.672 GPRESSURE: 46343500 185.617 208.769 379.071 12.9542 -710.003 -233.664 584.582 -212.787 10.9583 PRESSAVG: 46343500 18.1855 21.2817 6.45851 21.2817 -28.7322 -1.64253 6.45851 -1.64253 -5.62246 GPRESSAVG: 46343500 18.5099 20.7463 6.95619 23.9022 -27.124 -1.91932 6.82 -0.443908 -5.84394 TIMING: 46343500 CPU: 45751.7, 0.0083974/step Wall: 45751.7, 0.00839741/step, 8.5292 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46343500 1899.8558 10421.0443 6801.9617 84.0937 -67836.3648 -618.0320 0.0000 0.0000 21915.4352 -27332.0061 309.6981 -49247.4414 -27163.0589 309.3153 -191.0196 -171.1425 310687.2538 -5.3897 -4.8194 PRESSURE: 46344000 62.9451 -134.28 45.8671 -134.28 -215.398 175.611 45.8671 175.611 -260.871 GPRESSURE: 46344000 97.3048 -25.6496 109.824 -148.559 -168.426 293.84 77.0272 249.363 -255.637 PRESSAVG: 46344000 23.3957 39.8238 31.4288 39.8238 -7.03139 -24.8171 31.4288 -24.8171 -5.95472 GPRESSAVG: 46344000 22.0578 40.9667 31.2156 36.9309 -9.73631 -22.8824 31.4525 -26.2388 -6.41661 TIMING: 46344000 CPU: 45756, 0.00848536/step Wall: 45756, 0.00848536/step, 8.61735 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46344000 1851.6590 10339.4499 6770.1134 81.1609 -67676.6842 -729.6086 0.0000 0.0000 22046.9771 -27316.9324 311.5570 -49363.9096 -27132.9000 311.7163 -137.7748 -108.9193 310840.0650 3.4698 1.9683 LDB: ============= START OF LOAD BALANCING ============== 45760.8 LDB: ============== END OF LOAD BALANCING =============== 45760.8 LDB: =============== DONE WITH MIGRATION ================ 45760.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45761.1 LDB: Largest compute 140 load 0.037473 is 12.6% of average load 0.297093 LDB: Average compute 0.010214 is 3.4% of average load 0.297093 LDB: TIME 45761.1 LOAD: AVG 0.297093 MAX 0.320765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45761.1 LOAD: AVG 0.297093 MAX 0.320765 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45761.1 LOAD: AVG 0.297093 MAX 0.31323 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45761.1 LDB: =============== DONE WITH MIGRATION ================ 45761.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46344500 305.19 203.422 34.3026 203.422 21.6719 -69.2227 34.3026 -69.2227 -256.354 GPRESSURE: 46344500 301.897 99.5076 30.0802 158.64 165.331 11.1085 -171.051 17.7484 -324.974 PRESSAVG: 46344500 -3.71008 8.90526 -11.0856 8.90526 7.084 -53.0437 -11.0856 -53.0437 -4.79551 GPRESSAVG: 46344500 -3.34388 8.45165 -10.6692 10.6177 7.74495 -52.6677 -11.504 -54.316 -3.94908 TIMING: 46344500 CPU: 45760.2, 0.00849319/step Wall: 45760.2, 0.00849319/step, 8.62413 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46344500 1894.7748 10339.7625 6887.6847 89.8317 -67789.1837 -782.7339 0.0000 0.0000 22119.6154 -27240.2484 312.5835 -49359.8638 -27061.5181 310.7141 23.5024 47.4181 308322.7694 -0.4739 0.1507 WRITING COORDINATES TO DCD FILE AT STEP 46345000 WRITING COORDINATES TO RESTART FILE AT STEP 46345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46345000 255.587 98.7912 255.559 98.7912 161.886 -92.1532 255.559 -92.1532 -181.559 GPRESSURE: 46345000 263.961 -1.44269 130.99 262.95 205.503 -175.927 280.816 -107.178 -188.888 PRESSAVG: 46345000 10.3995 -1.53694 31.3954 -1.53694 3.72398 -5.59546 31.3954 -5.59546 7.12281 GPRESSAVG: 46345000 11.6441 1.30338 30.3569 -4.19404 5.95515 -6.72944 32.2347 -5.28797 8.1514 TIMING: 46345000 CPU: 45764.5, 0.00853857/step Wall: 45764.5, 0.00853857/step, 8.66902 hours remaining, 3851.804688 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: 46345000 1893.0701 10314.8942 6852.8770 79.1695 -67673.4218 -677.4512 0.0000 0.0000 21908.7518 -27302.1103 309.6036 -49210.8621 -27125.2659 310.2935 78.6380 93.5251 310962.6456 7.0821 8.5835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46345000 PRESSURE: 46345500 -367.826 200.442 76.9713 200.442 -381.654 -435.607 76.9713 -435.607 309.912 GPRESSURE: 46345500 -230.834 265.118 51.5231 -66.599 -536.378 -488.153 325.678 -258.092 327.446 PRESSAVG: 46345500 -47.2752 54.7972 8.22264 54.7972 29.17 -10.1706 8.22264 -10.1706 11.3889 GPRESSAVG: 46345500 -46.8965 55.0365 10.0198 52.5876 26.6284 -11.4905 8.4001 -8.45266 12.6735 TIMING: 46345500 CPU: 45768.7, 0.00841879/step Wall: 45768.7, 0.00841879/step, 8.54624 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46345500 1859.9087 10499.0074 6740.3023 82.6616 -67810.0502 -579.8280 0.0000 0.0000 22129.8953 -27078.1029 312.7287 -49207.9982 -26907.9895 310.5453 -146.5225 -146.5884 310104.4866 -2.2387 -2.5315 LDB: ============= START OF LOAD BALANCING ============== 45774.3 LDB: ============== END OF LOAD BALANCING =============== 45774.3 LDB: =============== DONE WITH MIGRATION ================ 45774.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45774.7 LDB: Largest compute 2942 load 0.039802 is 13.3% of average load 0.298293 LDB: Average compute 0.010240 is 3.4% of average load 0.298293 LDB: TIME 45774.7 LOAD: AVG 0.298293 MAX 0.322762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45774.7 LOAD: AVG 0.298293 MAX 0.322762 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45774.7 LOAD: AVG 0.298293 MAX 0.314403 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45774.7 LDB: =============== DONE WITH MIGRATION ================ 45774.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46346000 -173.393 -251.053 130.862 -251.053 -384.993 86.5012 130.862 86.5012 122.463 GPRESSURE: 46346000 -90.6122 -298.794 177.212 -147.704 -463.41 58.863 167.176 171.103 189.431 PRESSAVG: 46346000 29.5856 -23.255 68.292 -23.255 -51.4017 36.2257 68.292 36.2257 11.7558 GPRESSAVG: 46346000 26.5068 -22.7576 67.4206 -23.2047 -49.1841 37.648 70.0664 32.6753 12.4504 TIMING: 46346000 CPU: 45772.9, 0.00847025/step Wall: 45772.9, 0.00847025/step, 8.59731 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46346000 1898.4201 10439.9683 6837.6997 91.5538 -67636.7790 -919.4483 0.0000 0.0000 22134.5514 -27154.0340 312.7945 -49288.5854 -26979.5203 311.8526 -145.3077 -121.5303 309583.5618 -3.3534 -3.4090 PRESSURE: 46346500 -435.45 -30.7715 132.388 -30.7715 187.387 205.71 132.388 205.71 -298.1 GPRESSURE: 46346500 -317.839 120.262 311.584 -9.97659 63.4478 129.569 76.0683 36.1518 -200.431 PRESSAVG: 46346500 19.2781 23.1791 73.2112 23.1791 -15.2764 -60.2298 73.2112 -60.2298 20.1051 GPRESSAVG: 46346500 19.5393 24.4852 74.7933 22.4474 -15.4293 -60.2426 73.8897 -61.0412 20.4414 TIMING: 46346500 CPU: 45777.2, 0.00851885/step Wall: 45777.2, 0.00851885/step, 8.64545 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46346500 1889.9736 10516.5066 6804.6135 81.4496 -67800.9654 -699.2730 0.0000 0.0000 22061.1213 -27146.5738 311.7568 -49207.6951 -26980.3052 311.1761 -182.0546 -151.6075 310882.7507 8.0356 8.1838 PRESSURE: 46347000 -545.742 104.298 138.024 104.298 -325.338 -483.135 138.024 -483.135 -30.0636 GPRESSURE: 46347000 -536.251 190.175 3.07981 -34.154 -215.686 -352.124 0.781763 -352.683 -108.276 PRESSAVG: 46347000 -0.0699097 64.0233 3.79714 64.0233 -12.1016 30.8176 3.79714 30.8176 2.70451 GPRESSAVG: 46347000 -0.80459 63.1581 4.50388 63.485 -11.8163 31.7773 1.51811 30.5636 0.22822 TIMING: 46347000 CPU: 45781.4, 0.00840226/step Wall: 45781.4, 0.00840226/step, 8.52596 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46347000 1821.3790 10372.8325 6855.1608 86.6916 -67728.8505 -781.8538 0.0000 0.0000 22025.8101 -27348.8302 311.2578 -49374.6403 -27176.7913 311.0042 -300.3814 -286.7373 310276.2186 -3.1557 -4.1309 PRESSURE: 46347500 297.041 91.849 -83.1458 91.849 -206.454 145.155 -83.1458 145.155 70.8158 GPRESSURE: 46347500 276.461 124.972 -77.3259 139.431 -109.705 13.1999 68.4426 -20.015 41.2363 PRESSAVG: 46347500 56.3434 -26.8693 3.70199 -26.8693 -24.0711 -75.9787 3.70199 -75.9787 11.9976 GPRESSAVG: 46347500 57.5105 -25.8849 2.83291 -26.872 -24.1327 -76.8584 4.00085 -76.3047 10.21 TIMING: 46347500 CPU: 45785.6, 0.0084212/step Wall: 45785.6, 0.0084212/step, 8.54401 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46347500 1892.2214 10303.3222 6830.8588 76.4014 -67740.4591 -697.2504 0.0000 0.0000 21909.8098 -27425.0959 309.6186 -49334.9057 -27245.9580 310.1055 53.8010 69.3309 310477.8821 14.7566 14.5293 LDB: ============= START OF LOAD BALANCING ============== 45787.8 LDB: ============== END OF LOAD BALANCING =============== 45787.8 LDB: =============== DONE WITH MIGRATION ================ 45787.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45788.2 LDB: Largest compute 952 load 0.038960 is 13.1% of average load 0.297596 LDB: Average compute 0.010212 is 3.4% of average load 0.297596 LDB: TIME 45788.2 LOAD: AVG 0.297596 MAX 0.321193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45788.2 LOAD: AVG 0.297596 MAX 0.321193 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45788.2 LOAD: AVG 0.297596 MAX 0.313722 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45788.2 LDB: =============== DONE WITH MIGRATION ================ 45788.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46348000 277.967 25.2379 -3.16581 25.2379 -81.8943 -122.212 -3.16581 -122.212 95.3496 GPRESSURE: 46348000 272.792 40.4541 -3.83388 -41.3679 -66.3166 -100.081 128.14 -71.909 125.008 PRESSAVG: 46348000 49.829 79.0415 37.4685 79.0415 17.2756 -28.2604 37.4685 -28.2604 8.19375 GPRESSAVG: 46348000 50.8175 77.1803 37.415 78.3081 17.588 -28.6071 37.4785 -26.1375 8.33036 TIMING: 46348000 CPU: 45789.8, 0.00844227/step Wall: 45789.8, 0.00844227/step, 8.56421 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46348000 1828.2748 10264.3875 6804.7092 89.5710 -67906.5552 -522.5129 0.0000 0.0000 21922.1858 -27519.9398 309.7935 -49442.1256 -27337.8173 309.0619 97.1408 110.4943 310006.4874 25.0995 25.5786 PRESSURE: 46348500 -787.251 21.0391 -73.1897 21.0391 -650.91 6.5288 -73.1897 6.5288 -711.693 GPRESSURE: 46348500 -710.179 -217.165 -12.8153 -116.051 -574.173 -181.11 -178.359 14.7638 -799.714 PRESSAVG: 46348500 5.10929 -6.3093 15.0334 -6.3093 -28.0202 48.7683 15.0334 48.7683 7.82786 GPRESSAVG: 46348500 3.45804 -5.41902 13.7568 -4.13626 -28.3825 49.5875 13.615 45.3766 6.70118 TIMING: 46348500 CPU: 45794, 0.00839422/step Wall: 45794, 0.00839423/step, 8.51431 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46348500 1858.6509 10276.2720 6797.2586 80.4453 -67656.7129 -718.2125 0.0000 0.0000 21834.9976 -27527.3010 308.5614 -49362.2986 -27358.0647 309.5464 -716.6182 -694.6889 311605.3466 -5.0277 -6.0744 PRESSURE: 46349000 -22.4019 42.8422 -243.872 42.8422 -73.2586 296.115 -243.872 296.115 -371.386 GPRESSURE: 46349000 134.259 86.3227 -191.996 -50.1463 -73.691 427.025 -294.147 28.2045 -388.83 PRESSAVG: 46349000 54.7194 -35.7213 44.197 -35.7213 -63.3386 14.2517 44.197 14.2517 -26.6424 GPRESSAVG: 46349000 54.868 -36.9134 43.1184 -37.104 -64.8376 12.3636 44.3702 15.5574 -27.4132 TIMING: 46349000 CPU: 45798.2, 0.00840295/step Wall: 45798.2, 0.00840295/step, 8.52199 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46349000 1855.8633 10280.6697 6819.5097 71.4366 -67917.1585 -519.9905 0.0000 0.0000 21873.8694 -27535.8003 309.1107 -49409.6697 -27367.8479 308.3361 -155.6822 -109.4206 310359.8014 -11.7539 -12.4610 LDB: ============= START OF LOAD BALANCING ============== 45801.3 LDB: ============== END OF LOAD BALANCING =============== 45801.3 LDB: =============== DONE WITH MIGRATION ================ 45801.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45801.7 LDB: Largest compute 952 load 0.038183 is 12.8% of average load 0.297890 LDB: Average compute 0.010214 is 3.4% of average load 0.297890 LDB: TIME 45801.7 LOAD: AVG 0.29789 MAX 0.321135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45801.7 LOAD: AVG 0.29789 MAX 0.321135 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45801.7 LOAD: AVG 0.29789 MAX 0.314212 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45801.7 LDB: =============== DONE WITH MIGRATION ================ 45801.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46349500 266.46 -63.8343 421.978 -63.8343 -44.0446 -252.763 421.978 -252.763 -231.953 GPRESSURE: 46349500 280.251 68.9076 360.15 -203.275 136.266 -222.533 494.13 -293.889 -366.616 PRESSAVG: 46349500 63.0369 -26.7 46.1308 -26.7 -32.4654 -13.8232 46.1308 -13.8232 19.3409 GPRESSAVG: 46349500 63.8948 -27.4639 45.6558 -28.0388 -30.9475 -14.0025 46.559 -14.6553 19.5695 TIMING: 46349500 CPU: 45802.4, 0.00841426/step Wall: 45802.4, 0.00841425/step, 8.53229 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46349500 1842.5388 10163.6274 6782.6022 80.3456 -67902.2470 -559.2680 0.0000 0.0000 22044.9290 -27547.4719 311.5280 -49592.4009 -27363.7875 309.4004 -3.1794 16.6340 309771.2360 16.6375 17.5056 WRITING COORDINATES TO DCD FILE AT STEP 46350000 WRITING COORDINATES TO RESTART FILE AT STEP 46350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46350000 -255.911 97.9003 28.1316 97.9003 -300.745 2.51121 28.1316 2.51121 -101.336 GPRESSURE: 46350000 -113.427 -129.418 -8.2145 49.0855 -379.319 -139.368 5.70097 -45.2925 -31.2923 PRESSAVG: 46350000 48.7922 31.9937 20.4449 31.9937 -108.002 3.76801 20.4449 3.76801 -10.8346 GPRESSAVG: 46350000 48.0907 33.277 20.2016 30.1348 -106.777 2.29521 22.2282 5.40594 -9.18231 TIMING: 46350000 CPU: 45806.6, 0.00837831/step Wall: 45806.6, 0.00837831/step, 8.49468 hours remaining, 3851.804688 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: 46350000 1865.9970 10255.5651 6838.2226 97.9830 -67791.4658 -678.6743 0.0000 0.0000 21882.3702 -27530.0021 309.2308 -49412.3723 -27358.8298 309.3431 -219.3309 -174.6794 310536.8401 -23.3480 -22.6228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46350000 WRITING VELOCITIES TO RESTART FILE AT STEP 46350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46350500 181.593 -45.1596 38.509 -45.1596 -323.309 -85.5188 38.509 -85.5188 -83.3792 GPRESSURE: 46350500 80.5392 115.281 -45.6689 -44.001 -167.003 -25.6765 93.7515 -103.022 -91.4318 PRESSAVG: 46350500 56.9638 32.8875 7.52754 32.8875 -35.3005 -0.72013 7.52754 -0.72013 14.8639 GPRESSAVG: 46350500 56.1386 35.9943 9.05122 35.8317 -34.2159 -2.24378 8.01335 -2.44926 15.2819 TIMING: 46350500 CPU: 45810.9, 0.00846321/step Wall: 45810.9, 0.00846321/step, 8.57958 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46350500 1783.7698 10418.2017 6857.5851 77.3325 -67931.2528 -627.4161 0.0000 0.0000 21818.8037 -27602.9761 308.3325 -49421.7798 -27441.9605 308.3479 -75.0316 -59.2985 310625.7701 12.1757 12.4015 LDB: ============= START OF LOAD BALANCING ============== 45814.8 LDB: ============== END OF LOAD BALANCING =============== 45814.8 LDB: =============== DONE WITH MIGRATION ================ 45814.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45815.1 LDB: Largest compute 2936 load 0.038199 is 12.9% of average load 0.297249 LDB: Average compute 0.010193 is 3.4% of average load 0.297249 LDB: TIME 45815.1 LOAD: AVG 0.297249 MAX 0.331048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45815.1 LOAD: AVG 0.297249 MAX 0.331048 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45815.1 LOAD: AVG 0.297249 MAX 0.313518 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45815.1 LDB: =============== DONE WITH MIGRATION ================ 45815.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46351000 -80.3852 71.5561 -320.594 71.5561 -264.276 61.1663 -320.594 61.1663 388.041 GPRESSURE: 46351000 -11.3207 -19.5384 -277.364 -150.54 -254.864 10.6091 -293.406 -61.8857 290.139 PRESSAVG: 46351000 35.1806 -0.603769 -23.3495 -0.603769 -39.803 -69.8157 -23.3495 -69.8157 -24.9448 GPRESSAVG: 46351000 35.1808 -1.10208 -21.0533 -1.13864 -40.7579 -66.7107 -24.6285 -70.3195 -24.0719 TIMING: 46351000 CPU: 45815.1, 0.0084231/step Wall: 45815.1, 0.0084231/step, 8.53774 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46351000 1803.5970 10185.2023 6825.3705 76.4985 -67710.9455 -795.9675 0.0000 0.0000 21969.9625 -27646.2823 310.4686 -49616.2447 -27475.8912 308.3366 14.4598 7.9846 310890.1683 -9.8557 -9.8830 PRESSURE: 46351500 122.053 339.412 -5.04847 339.412 -343.342 195.846 -5.04847 195.846 519.718 GPRESSURE: 46351500 158.56 265.908 30.236 365.302 -401.242 225.266 -113.123 77.363 480.538 PRESSAVG: 46351500 89.0157 4.20687 -38.4855 4.20687 -104.774 25.6301 -38.4855 25.6301 4.38891 GPRESSAVG: 46351500 90.7757 4.84537 -40.0467 3.16528 -104.935 26.5943 -36.5212 26.4635 6.66884 TIMING: 46351500 CPU: 45819.3, 0.00837454/step Wall: 45819.3, 0.00837454/step, 8.48737 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46351500 1873.8271 10452.8814 6762.7027 85.1788 -67692.8643 -749.3495 0.0000 0.0000 21982.3097 -27285.3141 310.6431 -49267.6238 -27114.6974 308.5530 99.4764 79.2853 310318.9188 -3.7898 -2.4967 PRESSURE: 46352000 280.614 -83.5518 246.89 -83.5518 -164.073 447.488 246.89 447.488 -193.684 GPRESSURE: 46352000 319.538 -56.7532 210.514 -51.151 -101.801 498.946 80.9641 308.286 -279.643 PRESSAVG: 46352000 27.6796 -10.4915 -44.2703 -10.4915 -74.0262 56.6132 -44.2703 56.6132 54.023 GPRESSAVG: 46352000 26.6914 -9.88486 -43.578 -10.8184 -73.3688 55.4289 -46.0835 57.4879 54.5332 TIMING: 46352000 CPU: 45823.5, 0.00841654/step Wall: 45823.5, 0.00841654/step, 8.52876 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46352000 1889.6712 10459.0706 6822.8408 81.2641 -67624.2152 -926.8309 0.0000 0.0000 21781.7758 -27516.4237 307.8093 -49298.1995 -27344.3224 309.2128 -25.7145 -20.6355 309000.8441 2.5588 2.6186 LDB: ============= START OF LOAD BALANCING ============== 45828.2 LDB: ============== END OF LOAD BALANCING =============== 45828.2 LDB: =============== DONE WITH MIGRATION ================ 45828.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45828.5 LDB: Largest compute 143 load 0.038110 is 12.8% of average load 0.298462 LDB: Average compute 0.010275 is 3.4% of average load 0.298462 LDB: TIME 45828.6 LOAD: AVG 0.298462 MAX 0.318871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45828.6 LOAD: AVG 0.298462 MAX 0.318871 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45828.6 LOAD: AVG 0.298462 MAX 0.314785 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45828.6 LDB: =============== DONE WITH MIGRATION ================ 45828.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46352500 -352.58 -144.473 -354.282 -144.473 -582.156 150.233 -354.282 150.233 511.903 GPRESSURE: 46352500 -278.524 -197.336 -236.19 -230.228 -560.898 227.837 -372.697 -193.572 436.731 PRESSAVG: 46352500 43.0071 -22.7775 -42.4247 -22.7775 -30.1043 -1.10539 -42.4247 -1.10539 11.6672 GPRESSAVG: 46352500 44.3444 -21.7929 -43.9798 -22.5113 -28.6249 -0.872472 -41.8011 -1.59741 9.80904 TIMING: 46352500 CPU: 45827.7, 0.00838436/step Wall: 45827.7, 0.00838436/step, 8.49499 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46352500 1830.4852 10431.5795 6812.4407 89.8373 -67507.3995 -1027.5064 0.0000 0.0000 21773.9116 -27596.6516 307.6981 -49370.5633 -27417.5959 309.1019 -140.9445 -134.2305 309328.6814 8.1900 8.5095 PRESSURE: 46353000 128.744 57.142 127.605 57.142 224.809 -230.735 127.605 -230.735 254.557 GPRESSURE: 46353000 113.355 -93.7818 258.389 139.768 292.546 -168.792 89.8601 -309.82 280.963 PRESSAVG: 46353000 1.58269 -4.95396 -30.7103 -4.95396 -10.1467 10.6258 -30.7103 10.6258 -3.75717 GPRESSAVG: 46353000 0.485883 -4.30903 -28.4376 -6.22892 -10.5258 11.4924 -32.8379 13.14 -1.85224 TIMING: 46353000 CPU: 45831.8, 0.0083015/step Wall: 45831.8, 0.0083015/step, 8.40988 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46353000 1840.5875 10165.1358 6785.7672 80.9762 -67505.0113 -802.3566 0.0000 0.0000 21867.9001 -27567.0012 309.0263 -49434.9012 -27395.1545 308.8830 202.7037 228.9546 311081.7032 -4.1071 -3.9641 PRESSURE: 46353500 -244.41 242.163 -41.2559 242.163 -510.124 75.8739 -41.2559 75.8739 -127.209 GPRESSURE: 46353500 -356.94 415.207 95.3743 160.458 -392.871 315.084 14.3085 -61.5211 -1.91621 PRESSAVG: 46353500 31.8539 -8.63966 -12.1669 -8.63966 -39.0653 -19.026 -12.1669 -19.026 -28.2182 GPRESSAVG: 46353500 31.42 -12.6161 -11.5975 -10.06 -37.8245 -17.85 -11.4418 -18.9588 -27.9484 TIMING: 46353500 CPU: 45836, 0.00838378/step Wall: 45836, 0.00838377/step, 8.49206 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46353500 1884.5960 10354.8817 6818.2134 97.3806 -67840.2148 -590.3961 0.0000 0.0000 21903.6769 -27371.8623 309.5319 -49275.5392 -27204.9081 309.8193 -293.9143 -250.5758 310090.0193 -11.8099 -11.4510 LDB: ============= START OF LOAD BALANCING ============== 45841.6 LDB: ============== END OF LOAD BALANCING =============== 45841.6 LDB: =============== DONE WITH MIGRATION ================ 45841.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45841.9 LDB: Largest compute 1844 load 0.037783 is 12.7% of average load 0.297225 LDB: Average compute 0.010229 is 3.4% of average load 0.297225 LDB: TIME 45841.9 LOAD: AVG 0.297225 MAX 0.324196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45841.9 LOAD: AVG 0.297225 MAX 0.324196 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45841.9 LOAD: AVG 0.297225 MAX 0.313326 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45841.9 LDB: =============== DONE WITH MIGRATION ================ 45841.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46354000 42.5883 27.3906 52.0377 27.3906 175.756 104.014 52.0377 104.014 506.962 GPRESSURE: 46354000 249.363 285.918 -69.4505 109.063 135.258 195.575 -132.683 146.393 437.258 PRESSAVG: 46354000 -3.22469 14.09 10.6013 14.09 9.25815 -13.6225 10.6013 -13.6225 14.7968 GPRESSAVG: 46354000 -1.04498 16.2962 10.7483 11.9795 9.55501 -14.3329 10.3467 -15.7192 15.0099 TIMING: 46354000 CPU: 45840.2, 0.00842296/step Wall: 45840.2, 0.00842296/step, 8.53059 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46354000 1858.8209 10358.8880 6896.4071 86.9818 -67907.1240 -590.4183 0.0000 0.0000 21966.0968 -27330.3476 310.4140 -49296.4444 -27164.3922 310.3401 241.7688 273.9598 309459.2911 6.9434 7.8400 PRESSURE: 46354500 299.867 241.101 -66.3269 241.101 80.0018 -125.181 -66.3269 -125.181 338.789 GPRESSURE: 46354500 408.583 148.244 0.0652899 38.6403 81.7171 -77.5334 86.8974 -167.933 275.413 PRESSAVG: 46354500 -15.1554 -5.45759 -13.7083 -5.45759 28.6025 51.507 -13.7083 51.507 14.169 GPRESSAVG: 46354500 -14.6697 -7.03253 -14.5658 -6.97948 27.7361 52.9157 -15.3248 52.2912 13.5136 TIMING: 46354500 CPU: 45844.4, 0.00837742/step Wall: 45844.4, 0.00837742/step, 8.4833 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46354500 1814.3998 10351.7243 6811.5363 89.2476 -67902.2476 -535.5320 0.0000 0.0000 21975.3301 -27395.5414 310.5445 -49370.8715 -27218.9912 311.1458 239.5525 255.2377 310490.6156 9.2054 8.8600 WRITING COORDINATES TO DCD FILE AT STEP 46355000 WRITING COORDINATES TO RESTART FILE AT STEP 46355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46355000 -299.863 -214.785 -21.656 -214.785 142.217 -142.515 -21.656 -142.515 -301.476 GPRESSURE: 46355000 -233.414 -42.0748 35.1237 -65.303 46.6994 -58.365 138.533 -127.916 -260.65 PRESSAVG: 46355000 -49.4673 20.9583 -28.9166 20.9583 31.0404 15.7958 -28.9166 15.7958 -11.511 GPRESSAVG: 46355000 -51.2273 19.4172 -28.1847 20.7509 30.8116 13.9174 -26.6451 15.8537 -10.3642 TIMING: 46355000 CPU: 45848.6, 0.00838873/step Wall: 45848.6, 0.00838873/step, 8.49359 hours remaining, 3851.804688 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: 46355000 1851.5636 10330.6173 6828.3509 88.6316 -67639.7345 -796.3371 0.0000 0.0000 21945.3842 -27391.5240 310.1213 -49336.9082 -27222.7522 309.6756 -153.0406 -149.1212 309874.2253 -9.9793 -10.2600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46355000 PRESSURE: 46355500 -484.733 109.256 -63.8898 109.256 465.289 -154.075 -63.8898 -154.075 374.483 GPRESSURE: 46355500 -435.702 28.389 -42.3527 122.184 498.763 -75.918 -28.0517 149.632 343.919 PRESSAVG: 46355500 -13.7665 -73.8982 11.7489 -73.8982 44.7901 9.43405 11.7489 9.43405 1.36124 GPRESSAVG: 46355500 -13.6521 -73.8626 10.2887 -75.9266 44.8932 9.53376 11.7937 8.93633 1.68188 TIMING: 46355500 CPU: 45852.8, 0.00844673/step Wall: 45852.8, 0.00844673/step, 8.55114 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46355500 1871.3298 10490.8136 6815.0541 91.7186 -67798.4974 -635.7672 0.0000 0.0000 22087.4601 -27077.8884 312.1291 -49165.3485 -26909.9276 310.7290 118.3465 135.6601 309599.6285 10.7950 10.9743 LDB: ============= START OF LOAD BALANCING ============== 45855.1 LDB: ============== END OF LOAD BALANCING =============== 45855.1 LDB: =============== DONE WITH MIGRATION ================ 45855.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45855.4 LDB: Largest compute 134 load 0.039538 is 13.3% of average load 0.298170 LDB: Average compute 0.010251 is 3.4% of average load 0.298170 LDB: TIME 45855.4 LOAD: AVG 0.29817 MAX 0.32073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45855.4 LOAD: AVG 0.29817 MAX 0.32073 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45855.4 LOAD: AVG 0.29817 MAX 0.31424 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45855.4 LDB: =============== DONE WITH MIGRATION ================ 45855.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46356000 166.988 66.1561 419.486 66.1561 199.579 7.23496 419.486 7.23496 -184.153 GPRESSURE: 46356000 242.777 -46.7347 392.247 -181.497 144.55 2.76822 437.268 86.5559 -104.8 PRESSAVG: 46356000 18.9578 -19.0928 21.1575 -19.0928 -42.4533 7.30354 21.1575 7.30354 -4.20549 GPRESSAVG: 46356000 20.2201 -17.5454 21.6473 -19.2718 -41.8809 9.03056 21.7838 8.34847 -3.97356 TIMING: 46356000 CPU: 45857, 0.00839624/step Wall: 45857, 0.00839624/step, 8.49886 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46356000 1858.5800 10336.9155 6824.1222 75.0811 -67792.3090 -590.1798 0.0000 0.0000 21880.0855 -27407.7047 309.1985 -49287.7901 -27233.3705 311.1695 60.8046 94.1758 312351.3523 -9.2337 -8.5448 PRESSURE: 46356500 -287.683 467.779 339.568 467.779 -76.3174 -643.24 339.568 -643.24 783.532 GPRESSURE: 46356500 -304.285 508.69 467.785 102.904 -4.71167 -720.446 538.755 -506.718 798.985 PRESSAVG: 46356500 13.0692 -41.9829 13.8413 -41.9829 14.3537 -2.38554 13.8413 -2.38554 21.4887 GPRESSAVG: 46356500 12.8292 -41.8612 14.3192 -42.5988 14.5495 -1.06142 14.7157 -2.41615 20.8516 TIMING: 46356500 CPU: 45861.2, 0.00830516/step Wall: 45861.2, 0.00830516/step, 8.40551 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46356500 1877.1285 10489.8949 6850.6032 81.0404 -67852.1579 -584.0929 0.0000 0.0000 21792.6758 -27344.9081 307.9633 -49137.5839 -27179.6782 310.3792 139.8441 163.3294 310707.1264 16.3039 16.0768 PRESSURE: 46357000 279.406 -262.753 -74.1547 -262.753 -526.163 -75.6623 -74.1547 -75.6623 -525.486 GPRESSURE: 46357000 220.165 -184.014 -97.8453 -248.563 -416.91 1.51113 -89.4632 51.9917 -545.669 PRESSAVG: 46357000 -48.1452 31.946 58.5098 31.946 33.8226 -4.74857 58.5098 -4.74857 38.5448 GPRESSAVG: 46357000 -49.2644 32.0457 56.2175 32.7579 35.0387 -4.88043 57.123 -4.05896 37.3346 TIMING: 46357000 CPU: 45865.3, 0.00833488/step Wall: 45865.3, 0.00833488/step, 8.43443 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46357000 1885.5689 10387.6898 6849.1763 80.1336 -67577.7023 -809.0030 0.0000 0.0000 21876.7762 -27307.3605 309.1518 -49184.1367 -27139.8482 310.7793 -257.4143 -247.4711 310512.8187 8.0740 7.7030 LDB: ============= START OF LOAD BALANCING ============== 45868.4 LDB: ============== END OF LOAD BALANCING =============== 45868.4 LDB: =============== DONE WITH MIGRATION ================ 45868.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45868.7 LDB: Largest compute 2942 load 0.037221 is 12.5% of average load 0.297234 LDB: Average compute 0.010219 is 3.4% of average load 0.297234 LDB: TIME 45868.7 LOAD: AVG 0.297234 MAX 0.31942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45868.7 LOAD: AVG 0.297234 MAX 0.31942 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45868.7 LOAD: AVG 0.297234 MAX 0.313341 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45868.7 LDB: =============== DONE WITH MIGRATION ================ 45868.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46357500 -738.702 -445.265 -153.414 -445.265 158.475 -41.1973 -153.414 -41.1973 -69.8598 GPRESSURE: 46357500 -798.901 -601.023 -120.009 -367.074 193.413 -45.2545 -131.593 -106.611 -48.3814 PRESSAVG: 46357500 39.0709 -51.1036 -11.0617 -51.1036 -37.6976 46.2173 -11.0617 46.2173 17.4834 GPRESSAVG: 46357500 36.8738 -53.0488 -8.56642 -53.51 -39.6985 45.0526 -8.2635 46.2162 15.9841 TIMING: 46357500 CPU: 45869.5, 0.00839944/step Wall: 45869.5, 0.00839944/step, 8.4986 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46357500 1889.9303 10418.4083 6862.9278 78.6105 -67681.1615 -681.6493 0.0000 0.0000 21956.4843 -27156.4497 310.2782 -49112.9339 -26980.5987 311.2533 -216.6956 -217.9566 309302.4175 6.2855 4.3864 PRESSURE: 46358000 58.0614 335.52 50.1373 335.52 169.285 -255.774 50.1373 -255.774 -281.454 GPRESSURE: 46358000 134.062 45.0042 -37.0002 250.277 113.282 -119.518 40.0965 -24.9773 -307.387 PRESSAVG: 46358000 62.2838 -30.0715 28.2554 -30.0715 -17.2934 -17.7874 28.2554 -17.7874 -24.8674 GPRESSAVG: 46358000 64.2431 -31.5889 28.517 -29.9094 -16.972 -17.3933 26.0584 -19.1971 -25.4084 TIMING: 46358000 CPU: 45873.7, 0.00839963/step Wall: 45873.7, 0.00839963/step, 8.49762 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46358000 1894.1916 10430.6623 6803.0942 80.3134 -67650.5604 -924.8151 0.0000 0.0000 22050.7195 -27316.3946 311.6099 -49367.1141 -27134.9823 311.1869 -18.0358 -20.0144 310394.4457 6.7076 7.2876 PRESSURE: 46358500 393.634 -41.5267 10.6127 -41.5267 -131.867 -65.1117 10.6127 -65.1117 144.913 GPRESSURE: 46358500 311.455 -38.0898 56.7164 -15.0317 -58.672 -129.113 -193.303 -58.5215 205.917 PRESSAVG: 46358500 31.6086 -44.5389 -65.861 -44.5389 -11.5729 36.1439 -65.861 36.1439 -21.1656 GPRESSAVG: 46358500 30.5577 -43.256 -64.9458 -45.7389 -12.9288 35.3397 -65.2959 38.2223 -21.7718 TIMING: 46358500 CPU: 45877.9, 0.0083688/step Wall: 45877.9, 0.0083688/step, 8.46527 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46358500 1883.6998 10325.8892 6856.2324 87.9941 -67756.6658 -548.3689 0.0000 0.0000 21960.3434 -27190.8759 310.3327 -49151.2193 -27026.5112 310.4819 135.5598 152.9000 310561.0143 -0.3766 -1.3810 LDB: ============= START OF LOAD BALANCING ============== 45881.8 LDB: ============== END OF LOAD BALANCING =============== 45881.8 LDB: =============== DONE WITH MIGRATION ================ 45881.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45882.2 LDB: Largest compute 1180 load 0.037317 is 12.5% of average load 0.297575 LDB: Average compute 0.010244 is 3.4% of average load 0.297575 LDB: TIME 45882.2 LOAD: AVG 0.297575 MAX 0.324465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45882.2 LOAD: AVG 0.297575 MAX 0.324465 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45882.2 LOAD: AVG 0.297575 MAX 0.313858 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45882.2 LDB: =============== DONE WITH MIGRATION ================ 45882.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46359000 171.282 -230.778 95.8796 -230.778 225.001 385.281 95.8796 385.281 -492.977 GPRESSURE: 46359000 240.379 -84.4057 100.311 -185.947 197.674 183.383 35.7107 382.245 -427.955 PRESSAVG: 46359000 -14.2747 -123.889 -62.9262 -123.889 -35.324 -27.1844 -62.9262 -27.1844 -23.2989 GPRESSAVG: 46359000 -15.7801 -124.586 -63.1424 -123.098 -35.7988 -27.2013 -61.4577 -28.7346 -23.0845 TIMING: 46359000 CPU: 45882.1, 0.00842854/step Wall: 45882.1, 0.00842854/step, 8.52453 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46359000 1898.2174 10330.2611 6880.2773 75.6327 -67780.8266 -733.1928 0.0000 0.0000 21912.4053 -27417.2257 309.6553 -49329.6309 -27247.7878 311.5800 -32.2315 3.3659 309843.0725 -24.2992 -24.8878 PRESSURE: 46359500 625.032 -286.79 -380.72 -286.79 261.472 -60.6438 -380.72 -60.6438 -425.53 GPRESSURE: 46359500 481.774 -99.984 -216.072 -348.723 417.588 -84.8483 -378.244 -65.6502 -353.613 PRESSAVG: 46359500 28.4903 -40.6354 14.3283 -40.6354 -19.3964 -50.8288 14.3283 -50.8288 17.9541 GPRESSAVG: 46359500 30.7948 -40.0537 13.7218 -38.2598 -19.0816 -51.0226 14.3728 -49.2959 17.9546 TIMING: 46359500 CPU: 45886.3, 0.00838454/step Wall: 45886.3, 0.00838454/step, 8.47886 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46359500 1853.1865 10377.2478 6849.0771 73.0552 -67598.3559 -717.6999 0.0000 0.0000 21975.4965 -27187.9927 310.5468 -49163.4892 -27016.5240 310.1068 153.6580 181.9164 310563.7234 9.0160 9.8893 WRITING COORDINATES TO DCD FILE AT STEP 46360000 WRITING COORDINATES TO RESTART FILE AT STEP 46360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46360000 41.7753 246.794 -142.942 246.794 87.8376 232.335 -142.942 232.335 174.823 GPRESSURE: 46360000 122.017 211.532 -211.851 86.8774 204.512 240.896 -300.736 132.147 26.9624 PRESSAVG: 46360000 -31.8221 9.21152 12.3485 9.21152 -42.6899 -44.8359 12.3485 -44.8359 31.9081 GPRESSAVG: 46360000 -31.5385 12.5478 12.5133 11.2051 -43.8384 -46.0478 12.1338 -43.9262 31.2039 TIMING: 46360000 CPU: 45890.5, 0.0084001/step Wall: 45890.5, 0.0084001/step, 8.49343 hours remaining, 3851.804688 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: 46360000 1916.4896 10283.5702 6872.4048 82.8282 -67792.2963 -677.2012 0.0000 0.0000 22081.2193 -27232.9856 312.0409 -49314.2049 -27063.5907 310.2810 101.4786 117.8307 310482.2049 -14.2013 -14.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46360000 LDB: ============= START OF LOAD BALANCING ============== 45895.3 LDB: ============== END OF LOAD BALANCING =============== 45895.3 LDB: =============== DONE WITH MIGRATION ================ 45895.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45895.6 LDB: Largest compute 1602 load 0.038210 is 12.8% of average load 0.297393 LDB: Average compute 0.010229 is 3.4% of average load 0.297393 LDB: TIME 45895.6 LOAD: AVG 0.297393 MAX 0.321713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45895.6 LOAD: AVG 0.297393 MAX 0.321713 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45895.6 LOAD: AVG 0.297393 MAX 0.313018 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45895.6 LDB: =============== DONE WITH MIGRATION ================ 45895.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46360500 -426.111 124.422 -38.3729 124.422 -167.598 -463.202 -38.3729 -463.202 -154.298 GPRESSURE: 46360500 -306.87 241.578 71.9845 -43.5339 -215.203 -454.887 -37.4408 -204.339 -166.557 PRESSAVG: 46360500 29.1287 -12.8018 19.9146 -12.8018 40.3407 -9.29441 19.9146 -9.29441 11.3877 GPRESSAVG: 46360500 28.5447 -13.3741 20.994 -12.4604 40.4462 -7.47706 20.5668 -8.46264 10.9679 TIMING: 46360500 CPU: 45894.8, 0.00843966/step Wall: 45894.8, 0.00843966/step, 8.53226 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46360500 1832.6495 10350.4198 6861.5038 78.4075 -67355.4410 -999.7008 0.0000 0.0000 21809.4025 -27422.7585 308.1997 -49232.1611 -27242.6840 309.5666 -249.3357 -229.5432 309832.0868 26.9524 26.6529 PRESSURE: 46361000 303.761 38.2504 14.9115 38.2504 -415.137 -32.4224 14.9115 -32.4224 434.494 GPRESSURE: 46361000 115.758 45.957 -92.7472 89.0991 -259.707 30.1989 50.1992 -80.1135 531.053 PRESSAVG: 46361000 86.8324 0.000170034 41.7862 0.000170036 -52.9877 13.6209 41.7862 13.6209 -8.73725 GPRESSAVG: 46361000 87.9386 1.9014 39.6453 1.13697 -53.5616 12.2165 42.2341 14.756 -9.39253 TIMING: 46361000 CPU: 45899, 0.00842677/step Wall: 45899, 0.00842677/step, 8.51806 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46361000 1878.4940 10245.7305 6871.7186 83.8224 -67789.1353 -706.3240 0.0000 0.0000 21873.1972 -27542.4965 309.1012 -49415.6937 -27375.9659 308.7541 107.7061 129.0348 311441.8042 8.3692 8.3281 PRESSURE: 46361500 287.295 200.259 -134.001 200.259 182.153 -270.553 -134.001 -270.553 791.915 GPRESSURE: 46361500 400.352 73.3325 -162.603 279.284 160.576 -220.917 -88.9956 -128.571 768.991 PRESSAVG: 46361500 77.7162 -47.89 36.8169 -47.89 -16.8535 69.3397 36.8169 69.3397 9.39161 GPRESSAVG: 46361500 76.182 -48.1367 37.3243 -49.349 -16.5342 69.1146 37.3023 68.384 10.6196 TIMING: 46361500 CPU: 45903.2, 0.00837547/step Wall: 45903.2, 0.00837547/step, 8.46504 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46361500 1872.6401 10292.6048 6889.1519 86.2330 -68188.1474 -446.3122 0.0000 0.0000 21936.7107 -27557.1192 309.9987 -49493.8299 -27390.0141 308.7140 420.4546 443.3062 310169.4457 23.4181 23.4225 LDB: ============= START OF LOAD BALANCING ============== 45908.7 LDB: ============== END OF LOAD BALANCING =============== 45908.7 LDB: =============== DONE WITH MIGRATION ================ 45908.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45909.1 LDB: Largest compute 1180 load 0.038361 is 12.9% of average load 0.298264 LDB: Average compute 0.010220 is 3.4% of average load 0.298264 LDB: TIME 45909.1 LOAD: AVG 0.298264 MAX 0.322363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45909.1 LOAD: AVG 0.298264 MAX 0.322363 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45909.1 LOAD: AVG 0.298264 MAX 0.313518 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45909.1 LDB: =============== DONE WITH MIGRATION ================ 45909.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46362000 272.47 367.765 104.435 367.765 -309.952 391.816 104.435 391.816 -279.168 GPRESSURE: 46362000 285.098 135.761 265.17 190.3 -275.632 354.637 39.9367 187.952 -245.987 PRESSAVG: 46362000 43.8627 -50.6401 -31.6647 -50.6401 -9.8621 24.0009 -31.6647 24.0009 10.0882 GPRESSAVG: 46362000 42.135 -50.2848 -31.1172 -54.4698 -12.4211 23.8418 -33.2256 22.7657 11.0762 TIMING: 46362000 CPU: 45907.4, 0.00841303/step Wall: 45907.4, 0.00841303/step, 8.50184 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46362000 1894.9503 10376.6947 6798.5184 95.3552 -67982.4271 -564.2105 0.0000 0.0000 21792.1701 -27588.9490 307.9562 -49381.1191 -27427.1361 308.9760 -105.5497 -78.8406 310518.8293 14.6963 13.5967 PRESSURE: 46362500 -64.1329 -302.706 379.501 -302.706 -465.147 -10.172 379.501 -10.172 -900.133 GPRESSURE: 46362500 36.062 -479.442 338.798 -233.963 -657.817 -36.0874 168.391 -164.38 -725.659 PRESSAVG: 46362500 20.2697 -43.3699 32.3668 -43.3699 -59.2912 72.4011 32.3668 72.4011 -19.9829 GPRESSAVG: 46362500 19.8962 -45.4947 33.5773 -43.575 -59.6964 73.9867 31.0696 73.4213 -20.3017 TIMING: 46362500 CPU: 45911.6, 0.00838864/step Wall: 45911.6, 0.00838864/step, 8.47602 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46362500 1885.2722 10420.2958 6910.8739 89.2215 -67877.0516 -746.3048 0.0000 0.0000 21810.9571 -27506.7358 308.2216 -49317.6929 -27334.4367 308.9234 -476.4710 -449.1378 310319.7216 -19.6681 -20.0340 PRESSURE: 46363000 178.907 -165.071 -266.256 -165.071 -160.9 -57.066 -266.256 -57.066 -800.57 GPRESSURE: 46363000 319.92 -45.346 -343.926 -235.341 -199.24 -145.902 -334.758 -10.6093 -794.079 PRESSAVG: 46363000 -40.6543 -93.2541 -35.5322 -93.2541 10.2769 -15.3276 -35.5322 -15.3276 -8.61286 GPRESSAVG: 46363000 -41.9838 -91.7207 -34.6815 -93.5645 11.4346 -16.477 -34.6269 -14.2296 -8.80486 TIMING: 46363000 CPU: 45915.7, 0.00835089/step Wall: 45915.7, 0.0083509/step, 8.43672 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46363000 1847.8104 10318.6801 6845.5764 93.0294 -67703.6930 -733.2502 0.0000 0.0000 21941.2007 -27390.6464 310.0622 -49331.8471 -27218.8125 309.5361 -260.8544 -224.4661 310924.4487 -12.9967 -13.1180 PRESSURE: 46363500 -45.8452 188.049 112.2 188.049 -455.768 24.1221 112.2 24.1221 -299.801 GPRESSURE: 46363500 10.5345 136.644 175.915 -58.5245 -581.232 47.913 84.5741 42.1928 -218.897 PRESSAVG: 46363500 77.8149 -28.0853 29.8246 -28.0853 -32.7549 -5.4055 29.8246 -5.4055 16.5286 GPRESSAVG: 46363500 77.1846 -29.4643 30.0545 -27.6739 -32.2777 -5.82781 29.982 -6.77543 16.4764 TIMING: 46363500 CPU: 45919.9, 0.00841175/step Wall: 45919.9, 0.00841175/step, 8.49703 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46363500 1840.7440 10358.4938 6827.0881 83.4475 -67805.3248 -663.7644 0.0000 0.0000 21989.5381 -27369.7777 310.7453 -49359.3158 -27203.1207 309.6705 -267.1381 -263.1982 310519.9426 20.5295 20.4611 LDB: ============= START OF LOAD BALANCING ============== 45922.2 LDB: ============== END OF LOAD BALANCING =============== 45922.2 LDB: =============== DONE WITH MIGRATION ================ 45922.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45922.5 LDB: Largest compute 130 load 0.037136 is 12.5% of average load 0.298139 LDB: Average compute 0.010233 is 3.4% of average load 0.298139 LDB: TIME 45922.5 LOAD: AVG 0.298139 MAX 0.317684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45922.5 LOAD: AVG 0.298139 MAX 0.317684 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45922.5 LOAD: AVG 0.298139 MAX 0.31435 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45922.5 LDB: =============== DONE WITH MIGRATION ================ 45922.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46364000 -178.725 13.2564 407.337 13.2564 -230.341 418.909 407.337 418.909 68.6541 GPRESSURE: 46364000 -203.478 -34.7505 447.102 -148.792 -19.2478 637.249 304.127 543.428 -52.8123 PRESSAVG: 46364000 23.3511 9.58127 3.37741 9.58127 -16.8919 -12.1808 3.37741 -12.1808 13.6941 GPRESSAVG: 46364000 23.6739 10.6795 2.30047 8.80427 -18.3943 -10.2233 2.80743 -13.2685 12.5938 TIMING: 46364000 CPU: 45924.2, 0.00843057/step Wall: 45924.2, 0.00843057/step, 8.51487 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46364000 1789.0922 10344.9558 6825.6810 84.7636 -67719.9348 -784.8954 0.0000 0.0000 21920.8341 -27539.5035 309.7744 -49460.3376 -27372.9353 309.6212 -113.4707 -91.8460 309226.9398 6.7178 5.9578 PRESSURE: 46364500 -116.38 -589.184 288.358 -589.184 -201.623 98.7763 288.358 98.7763 -169.02 GPRESSURE: 46364500 -152.862 -402.508 346.765 -788.852 -79.5238 73.0246 189.585 76.7936 -165.461 PRESSAVG: 46364500 56.2281 -7.58246 -39.9488 -7.58246 36.5376 69.0569 -39.9488 69.0569 -8.20534 GPRESSAVG: 46364500 54.4399 -6.23528 -39.9052 -7.47134 38.5468 67.0487 -39.1285 69.1138 -7.35814 TIMING: 46364500 CPU: 45928.4, 0.00841529/step Wall: 45928.4, 0.00841529/step, 8.49828 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46364500 1797.7078 10395.5187 6771.6388 92.0804 -67778.7055 -687.9560 0.0000 0.0000 21960.9390 -27448.7767 310.3411 -49409.7158 -27282.1517 309.1604 -162.3410 -132.6156 310506.9666 28.1868 28.5429 WRITING COORDINATES TO DCD FILE AT STEP 46365000 WRITING COORDINATES TO RESTART FILE AT STEP 46365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46365000 -30.0007 -104.503 57.2737 -104.503 -187.803 -253.799 57.2737 -253.799 -30.3571 GPRESSURE: 46365000 -110.08 101.064 7.66766 49.3451 -122.882 -320.936 104.468 -164.568 13.3233 PRESSAVG: 46365000 91.4501 -6.96102 2.00933 -6.96102 -93.7577 55.4105 2.00933 55.4105 -10.7564 GPRESSAVG: 46365000 89.7806 -6.26924 0.425359 -8.58613 -92.0651 56.051 1.67494 54.0158 -11.5055 TIMING: 46365000 CPU: 45932.6, 0.00842739/step Wall: 45932.6, 0.00842739/step, 8.50932 hours remaining, 3851.804688 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: 46365000 1830.1628 10222.8488 6859.4507 83.7991 -68042.8749 -576.1118 0.0000 0.0000 21797.1274 -27825.5979 308.0262 -49622.7253 -27663.8400 308.5613 -82.7201 -73.2131 310193.0288 -4.3547 -4.5967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46365000 LDB: ============= START OF LOAD BALANCING ============== 45935.6 LDB: ============== END OF LOAD BALANCING =============== 45935.7 LDB: =============== DONE WITH MIGRATION ================ 45935.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45936 LDB: Largest compute 94 load 0.037711 is 12.7% of average load 0.297150 LDB: Average compute 0.010197 is 3.4% of average load 0.297150 LDB: TIME 45936 LOAD: AVG 0.29715 MAX 0.322153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45936 LOAD: AVG 0.29715 MAX 0.322153 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45936 LOAD: AVG 0.29715 MAX 0.312608 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45936 LDB: =============== DONE WITH MIGRATION ================ 45936 Info: useSync: 1 useProxySync: 0 PRESSURE: 46365500 -326.183 -152.116 -215.392 -152.116 83.649 102.232 -215.392 102.232 36.2633 GPRESSURE: 46365500 -282.61 -65.9154 -205.969 -175.703 -4.40805 38.9589 -266.709 343.215 125.995 PRESSAVG: 46365500 35.5944 -15.6207 -45.0612 -15.6207 -34.6908 90.8132 -45.0612 90.8132 -31.0433 GPRESSAVG: 46365500 36.9202 -19.0169 -45.2913 -14.4883 -35.1294 91.3664 -46.4644 91.6914 -29.3258 TIMING: 46365500 CPU: 45936.8, 0.00841802/step Wall: 45936.8, 0.00841802/step, 8.4987 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46365500 1868.6288 10348.4922 6813.7553 79.4388 -67977.8161 -592.1505 0.0000 0.0000 21927.4218 -27532.2297 309.8675 -49459.6514 -27367.8686 308.5470 -68.7569 -53.6741 309794.9435 -10.0466 -9.1784 PRESSURE: 46366000 -268.441 -41.5785 -177.507 -41.5785 -185.619 148.538 -177.507 148.538 -36.9332 GPRESSURE: 46366000 -389.125 24.7537 -177.893 19.742 -170.355 -32.8729 -234.441 206.595 107.118 PRESSAVG: 46366000 -22.3205 -12.8169 12.4337 -12.8169 -3.42228 16.1185 12.4337 16.1185 -6.31666 GPRESSAVG: 46366000 -20.0483 -13.4503 9.94345 -12.6344 -4.31179 16.8352 14.2516 15.3347 -5.67963 TIMING: 46366000 CPU: 45941, 0.00834754/step Wall: 45941, 0.00834754/step, 8.42638 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46366000 1882.0286 10411.2421 6811.2853 79.5976 -67736.9773 -793.4814 0.0000 0.0000 21895.2525 -27451.0526 309.4129 -49346.3051 -27279.7499 310.7646 -163.6644 -150.7875 310403.4173 -10.6865 -10.0132 PRESSURE: 46366500 169.348 109.445 420.05 109.445 -264.077 93.6599 420.05 93.6599 -277.11 GPRESSURE: 46366500 283.286 -80.3306 431.543 165.207 -386.205 75.8964 345.967 51.6273 -206.148 PRESSAVG: 46366500 50.101 -46.05 -12.8467 -46.05 -13.0155 51.9026 -12.8467 51.9026 -27.0379 GPRESSAVG: 46366500 52.0599 -45.5127 -11.6239 -44.9396 -13.097 49.7627 -13.6597 50.7502 -27.5056 TIMING: 46366500 CPU: 45945.1, 0.00835713/step Wall: 45945.1, 0.00835713/step, 8.4349 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46366500 1829.0962 10441.7485 6748.9527 84.5135 -68030.9819 -621.1956 0.0000 0.0000 22288.4663 -27259.4003 314.9696 -49547.8666 -27086.6321 310.5463 -123.9463 -103.0223 310150.7019 3.3492 3.8191 LDB: ============= START OF LOAD BALANCING ============== 45949 LDB: ============== END OF LOAD BALANCING =============== 45949.1 LDB: =============== DONE WITH MIGRATION ================ 45949.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45949.4 LDB: Largest compute 1268 load 0.037527 is 12.6% of average load 0.297164 LDB: Average compute 0.010227 is 3.4% of average load 0.297164 LDB: TIME 45949.4 LOAD: AVG 0.297164 MAX 0.32235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45949.4 LOAD: AVG 0.297164 MAX 0.32235 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45949.4 LOAD: AVG 0.297164 MAX 0.313312 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45949.4 LDB: =============== DONE WITH MIGRATION ================ 45949.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46367000 938.867 149.483 -87.9669 149.483 643.073 292.13 -87.9669 292.13 -136.747 GPRESSURE: 46367000 908.598 105.672 -80.6102 72.0324 766.61 310.538 -13.447 -11.9712 -164.116 PRESSAVG: 46367000 -9.03364 33.9507 27.729 33.9507 -16.7424 27.236 27.729 27.236 2.09857 GPRESSAVG: 46367000 -11.6452 35.4612 28.7456 33.6448 -15.9692 27.9307 27.6125 26.9674 2.31361 TIMING: 46367000 CPU: 45949.3, 0.00841175/step Wall: 45949.3, 0.00841175/step, 8.48886 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46367000 1826.4375 10439.5038 6762.1631 95.0806 -67759.9870 -725.3831 0.0000 0.0000 21932.0538 -27430.1313 309.9329 -49362.1851 -27250.7790 310.3827 481.7309 503.6975 309206.1762 -7.8925 -8.4336 PRESSURE: 46367500 206.902 168.327 361.84 168.327 192.978 183.529 361.84 183.529 -177.951 GPRESSURE: 46367500 113.711 137.598 375.618 123.937 375.776 182.477 455.603 60.0295 -184.406 PRESSAVG: 46367500 43.6847 24.0135 5.64324 24.0135 25.3106 -53.4893 5.64324 -53.4893 37.9671 GPRESSAVG: 46367500 41.3603 21.1444 3.84005 25.9599 27.3316 -56.2757 7.65082 -49.5996 36.7552 TIMING: 46367500 CPU: 45953.5, 0.00838765/step Wall: 45953.5, 0.00838765/step, 8.46337 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46367500 1880.6498 10407.7592 6841.7366 91.9013 -67798.7643 -654.1943 0.0000 0.0000 21892.4279 -27338.4837 309.3730 -49230.9117 -27170.6213 310.3820 73.9764 101.6935 310442.6725 35.6541 35.1490 PRESSURE: 46368000 -127.79 -107.291 301.762 -107.291 263.244 7.23753 301.762 7.23753 76.8997 GPRESSURE: 46368000 -32.9713 -177.577 357.776 34.0077 202.44 72.0939 308.766 158.96 124.249 PRESSAVG: 46368000 57.2039 47.5103 23.672 47.5103 -25.2359 31.6114 23.672 31.6114 7.57278 GPRESSAVG: 46368000 57.9115 50.9794 24.4288 48.5077 -28.3477 31.8019 24.438 29.4062 7.48719 TIMING: 46368000 CPU: 45957.7, 0.00841281/step Wall: 45957.7, 0.00841281/step, 8.48759 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46368000 1874.9914 10325.0007 6793.6102 74.0071 -67818.6651 -617.5456 0.0000 0.0000 21979.9087 -27388.6926 310.6092 -49368.6013 -27210.4135 309.6933 70.7846 97.9062 310559.6801 13.1802 12.3503 LDB: ============= START OF LOAD BALANCING ============== 45962.5 LDB: ============== END OF LOAD BALANCING =============== 45962.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45962.5 LDB: ============= START OF LOAD BALANCING ============== 45962.8 LDB: Largest compute 2945 load 0.036455 is 12.3% of average load 0.297489 LDB: Average compute 0.010219 is 3.4% of average load 0.297489 LDB: TIME 45962.8 LOAD: AVG 0.297489 MAX 0.318569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45962.8 LOAD: AVG 0.297489 MAX 0.318569 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45962.8 LOAD: AVG 0.297489 MAX 0.313581 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45962.8 LDB: =============== DONE WITH MIGRATION ================ 45962.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46368500 -185.386 95.5781 288.135 95.5781 -238.33 -168.735 288.135 -168.735 36.2589 GPRESSURE: 46368500 -251.373 266.321 301.242 242.318 -150.695 -193.419 382.93 -210.526 92.6672 PRESSAVG: 46368500 -1.50618 10.769 -14.8451 10.769 -1.99508 -15.6719 -14.8451 -15.6719 7.84178 GPRESSAVG: 46368500 -1.06973 10.2965 -13.3507 13.0514 -2.9179 -15.5735 -13.3783 -13.5563 6.11165 TIMING: 46368500 CPU: 45961.9, 0.00838851/step Wall: 45961.9, 0.00838851/step, 8.46191 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46368500 1949.1701 10416.1291 6838.3840 97.5419 -67760.0843 -662.9348 0.0000 0.0000 21949.5553 -27172.2388 310.1802 -49121.7941 -27007.4043 310.7786 -129.1524 -103.1337 310545.7862 1.4468 0.7080 PRESSURE: 46369000 -20.4316 211.093 136.619 211.093 -363.622 25.653 136.619 25.653 -181.871 GPRESSURE: 46369000 -54.814 483.127 -4.03917 282.28 -95.6318 196.869 45.8803 123.016 -303.083 PRESSAVG: 46369000 -31.3219 27.6741 24.501 27.6741 11.7233 43.4733 24.501 43.4733 34.4265 GPRESSAVG: 46369000 -30.4449 28.0869 24.3066 25.0433 13.8701 41.6919 24.853 45.4725 32.2179 TIMING: 46369000 CPU: 45966.1, 0.00839727/step Wall: 45966.1, 0.00839727/step, 8.46958 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46369000 1912.1513 10389.1176 6789.2062 77.2129 -67709.6363 -636.1310 0.0000 0.0000 21962.9088 -27215.1706 310.3690 -49178.0793 -27033.0176 310.5353 -188.6417 -151.1762 310297.9995 4.9426 5.2144 PRESSURE: 46369500 458.4 24.4887 263.625 24.4887 415.587 -354.552 263.625 -354.552 -352.953 GPRESSURE: 46369500 458.844 -58.2346 325.066 41.4423 339.428 -217.453 283.251 -190.141 -284.078 PRESSAVG: 46369500 -30.6648 58.7228 25.4409 58.7228 -14.1916 -25.1376 25.4409 -25.1376 1.96794 GPRESSAVG: 46369500 -30.02 60.875 23.7072 60.0505 -13.1917 -24.7126 25.8581 -25.18 2.03178 TIMING: 46369500 CPU: 45970.3, 0.008404/step Wall: 45970.3, 0.008404/step, 8.4752 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46369500 1861.5416 10353.3520 6827.1374 83.5577 -67786.4781 -713.3733 0.0000 0.0000 22004.3181 -27369.9445 310.9541 -49374.2626 -27197.3188 311.3802 173.6781 171.3982 310229.5613 -14.2961 -13.7267 LDB: ============= START OF LOAD BALANCING ============== 45975.9 LDB: ============== END OF LOAD BALANCING =============== 45975.9 LDB: =============== DONE WITH MIGRATION ================ 45975.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45976.2 LDB: Largest compute 144 load 0.038566 is 13.0% of average load 0.296734 LDB: Average compute 0.010190 is 3.4% of average load 0.296734 LDB: TIME 45976.2 LOAD: AVG 0.296734 MAX 0.317917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45976.3 LOAD: AVG 0.296734 MAX 0.317917 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45976.3 LOAD: AVG 0.296734 MAX 0.31297 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45976.3 LDB: =============== DONE WITH MIGRATION ================ 45976.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46370000 455.618 -44.293 -38.4528 -44.293 -5.58685 -473.94 -38.4528 -473.94 64.146 GPRESSURE: 46370000 387.465 -249.219 -149.809 58.1272 -52.1965 -381.148 82.8094 -572.334 257.193 PRESSAVG: 46370000 -33.7783 -32.3279 20.1951 -32.3279 73.2808 -19.8064 20.1951 -19.8064 -13.1944 GPRESSAVG: 46370000 -34.1021 -33.996 19.9903 -31.9914 72.0149 -23.049 20.3743 -20.7189 -10.9876 TIMING: 46370000 CPU: 45974.5, 0.00839389/step Wall: 45974.5, 0.00839389/step, 8.46384 hours remaining, 3851.804688 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: 46370000 1811.3299 10328.7017 6815.8003 82.7774 -67499.5481 -828.2643 0.0000 0.0000 21993.2991 -27295.9041 310.7984 -49289.2032 -27141.4845 309.3674 171.3925 197.4873 311520.5866 8.7694 8.9751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46370000 WRITING COORDINATES TO DCD FILE AT STEP 46370000 WRITING COORDINATES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46370500 -353.566 24.7138 193.643 24.7138 -2.3398 -364.942 193.643 -364.942 -7.80906 GPRESSURE: 46370500 -365.407 241.48 157.997 96.4444 197.618 -392.949 51.5063 -181.158 -109.235 PRESSAVG: 46370500 -33.7812 -9.09771 57.998 -9.09771 60.4116 63.5357 57.998 63.5357 -8.76616 GPRESSAVG: 46370500 -32.0634 -10.1999 59.8089 -10.6505 61.5176 62.2768 58.9317 62.901 -10.1195 TIMING: 46370500 CPU: 45978.7, 0.00839448/step Wall: 45978.7, 0.00839448/step, 8.46327 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46370500 1841.8954 10224.7133 6856.3299 82.9654 -67641.6814 -737.5032 0.0000 0.0000 21780.9561 -27592.3245 307.7977 -49373.2806 -27417.6320 309.4405 -121.2383 -92.3412 311342.7879 5.9548 6.4449 PRESSURE: 46371000 285.162 11.761 -451.626 11.761 162.024 106.217 -451.626 106.217 69.1335 GPRESSURE: 46371000 240.037 52.7339 -375.199 23.3298 223.71 201.843 -315.022 0.239995 154.325 PRESSAVG: 46371000 -26.4664 -10.1479 -36.406 -10.1479 -40.5619 26.9287 -36.406 26.9287 25.9777 GPRESSAVG: 46371000 -27.2619 -9.01728 -40.1808 -11.4307 -42.3092 28.6452 -35.9445 25.0961 25.2002 TIMING: 46371000 CPU: 45982.9, 0.00838134/step Wall: 45982.9, 0.00838134/step, 8.44886 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46371000 1864.3122 10373.4783 6838.6036 84.3114 -67583.7396 -665.8291 0.0000 0.0000 21969.1790 -27119.6842 310.4576 -49088.8632 -26953.5423 309.0311 172.1062 206.0242 310787.3837 -13.6835 -14.7903 PRESSURE: 46371500 226.08 127.458 -31.6625 127.458 55.6766 28.4544 -31.6625 28.4544 156.423 GPRESSURE: 46371500 143.793 14.4616 -149.386 159 242.24 -96.221 78.8391 -23.0091 108.628 PRESSAVG: 46371500 16.7922 13.4719 26.0128 13.4719 -5.87972 -2.46783 26.0128 -2.46783 28.6739 GPRESSAVG: 46371500 17.0739 13.5809 27.2111 14.2061 -4.4391 -3.17806 23.8498 -2.30179 27.9521 TIMING: 46371500 CPU: 45987.1, 0.00839658/step Wall: 45987.1, 0.00839658/step, 8.46305 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46371500 1870.1354 10354.6856 6908.7764 74.7523 -67846.7845 -532.2839 0.0000 0.0000 22231.2864 -26939.4325 314.1615 -49170.7188 -26757.8285 311.4309 146.0599 164.8870 311344.2714 13.1955 13.5290 LDB: ============= START OF LOAD BALANCING ============== 45989.4 LDB: ============== END OF LOAD BALANCING =============== 45989.4 LDB: =============== DONE WITH MIGRATION ================ 45989.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45989.7 LDB: Largest compute 942 load 0.038044 is 12.8% of average load 0.296473 LDB: Average compute 0.010197 is 3.4% of average load 0.296473 LDB: TIME 45989.7 LOAD: AVG 0.296473 MAX 0.321196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 45989.7 LOAD: AVG 0.296473 MAX 0.321196 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 45989.7 LOAD: AVG 0.296473 MAX 0.311968 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 45989.7 LDB: =============== DONE WITH MIGRATION ================ 45989.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46372000 -619.578 191.905 -381.318 191.905 -623.581 289.786 -381.318 289.786 -1521.79 GPRESSURE: 46372000 -699.019 481.999 -464.472 234.617 -621.56 326.514 -342.282 216.598 -1365.85 PRESSAVG: 46372000 11.703 45.4206 -30.1288 45.4206 53.1803 25.7456 -30.1288 25.7456 -12.8288 GPRESSAVG: 46372000 10.6347 43.6964 -31.1838 46.781 50.9271 24.7501 -30.142 25.0849 -14.518 TIMING: 46372000 CPU: 45991.3, 0.00837586/step Wall: 45991.3, 0.00837586/step, 8.441 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46372000 1891.5181 10270.8213 6850.6986 84.9188 -67595.6288 -862.9544 0.0000 0.0000 21978.0220 -27382.6045 310.5825 -49360.6265 -27206.0137 310.9821 -921.6500 -895.4745 310965.8986 17.3515 15.6813 PRESSURE: 46372500 363.714 239.896 -255.29 239.896 690.747 -67.0142 -255.29 -67.0142 0.53391 GPRESSURE: 46372500 254.483 94.2743 -199.87 100.8 845.043 -187.53 -250.599 68.6534 46.0989 PRESSAVG: 46372500 -46.1036 46.469 -18.47 46.469 6.67975 36.0489 -18.47 36.0489 -2.63863 GPRESSAVG: 46372500 -45.3966 48.7163 -17.4998 44.8812 5.79145 36.6857 -13.6651 35.1447 -3.83649 TIMING: 46372500 CPU: 45995.5, 0.00839073/step Wall: 45995.5, 0.00839073/step, 8.45482 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46372500 1892.9234 10387.0708 6887.6781 89.4520 -67829.2620 -561.3558 0.0000 0.0000 22048.9217 -27084.5716 311.5844 -49133.4934 -26914.4082 310.5002 351.6649 381.8748 309535.2973 -14.0208 -14.4805 PRESSURE: 46373000 120.56 -430.143 -296.368 -430.143 803.981 -137.661 -296.368 -137.661 605.334 GPRESSURE: 46373000 -13.0026 -353.728 -91.8295 -290.079 952.034 -241.07 -205.073 -189.857 617.801 PRESSAVG: 46373000 -45.2302 -18.1247 0.207886 -18.1247 56.1021 78.6497 0.207886 78.6497 28.0514 GPRESSAVG: 46373000 -46.3192 -19.5533 -0.427572 -16.7894 57.3689 79.16 -0.828525 78.2604 28.357 TIMING: 46373000 CPU: 45999.7, 0.0084339/step Wall: 45999.7, 0.0084339/step, 8.49715 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46373000 1791.2915 10401.7367 6920.9282 81.9420 -68067.2180 -447.4058 0.0000 0.0000 21917.3836 -27401.3417 309.7256 -49318.7253 -27241.6529 310.3170 509.9583 518.9441 310485.1790 12.9744 13.1356 LDB: ============= START OF LOAD BALANCING ============== 46002.8 LDB: ============== END OF LOAD BALANCING =============== 46002.8 LDB: =============== DONE WITH MIGRATION ================ 46002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46003.1 LDB: Largest compute 134 load 0.035944 is 12.1% of average load 0.298048 LDB: Average compute 0.010214 is 3.4% of average load 0.298048 LDB: TIME 46003.1 LOAD: AVG 0.298048 MAX 0.331218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46003.1 LOAD: AVG 0.298048 MAX 0.331218 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46003.1 LOAD: AVG 0.298048 MAX 0.314336 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46003.1 LDB: =============== DONE WITH MIGRATION ================ 46003.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46373500 268.086 -178.404 -387.797 -178.404 -375.467 198.555 -387.797 198.555 42.6969 GPRESSURE: 46373500 150.905 -100.531 -308.379 -189.067 -345.691 123.788 9.76984 228.62 218.215 PRESSAVG: 46373500 -33.0496 -8.28686 -16.7262 -8.28686 49.825 22.8634 -16.7262 22.8634 -19.2163 GPRESSAVG: 46373500 -32.0289 -8.76454 -16.1512 -8.6952 50.4217 21.7028 -17.8911 22.7425 -18.5472 TIMING: 46373500 CPU: 46003.9, 0.00838922/step Wall: 46003.9, 0.00838922/step, 8.45098 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46373500 1854.5203 10455.4416 6875.3693 85.8375 -67810.2210 -717.7519 0.0000 0.0000 21964.7136 -27292.0905 310.3945 -49256.8042 -27129.4782 309.7922 -21.5611 7.8099 311128.3566 -0.8136 -0.0515 PRESSURE: 46374000 92.8948 85.1484 -116.24 85.1484 -356.055 -86.0281 -116.24 -86.0281 41.0791 GPRESSURE: 46374000 179.01 107.064 69.4467 147.569 -247.065 -65.6105 -158.108 -3.64546 -85.7993 PRESSAVG: 46374000 -14.8043 17.4441 -9.13074 17.4441 42.3123 -0.953699 -9.13074 -0.953699 -7.22544 GPRESSAVG: 46374000 -14.4027 18.5694 -8.43449 19.9998 42.0093 0.254908 -11.4402 -1.63393 -7.87864 TIMING: 46374000 CPU: 46008.1, 0.00846359/step Wall: 46008.1, 0.00846359/step, 8.52472 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46374000 1858.3622 10341.3911 6882.8410 80.7528 -67548.1954 -797.4766 0.0000 0.0000 21984.5905 -27197.7345 310.6753 -49182.3249 -27025.0817 310.7968 -74.0269 -51.2845 312279.0018 6.7608 6.5760 PRESSURE: 46374500 -449.46 10.7683 -214.292 10.7683 -529.945 -683.155 -214.292 -683.155 551.365 GPRESSURE: 46374500 -493.053 -270.37 -312.496 251.228 -306.129 -414.335 -186.841 -556.086 464.259 PRESSAVG: 46374500 -17.6266 41.5971 36.4895 41.5971 -21.0755 19.8871 36.4895 19.8871 4.32139 GPRESSAVG: 46374500 -17.692 42.7096 35.651 39.049 -20.83 19.3512 37.1072 19.5883 5.28304 TIMING: 46374500 CPU: 46012.3, 0.00835315/step Wall: 46012.3, 0.00835315/step, 8.41231 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46374500 1805.5766 10432.6473 6869.3231 93.0336 -67734.9874 -601.2859 0.0000 0.0000 21990.0020 -27145.6907 310.7518 -49135.6927 -26979.7812 311.6860 -142.6801 -111.6410 311833.0804 -11.4602 -11.0797 LDB: ============= START OF LOAD BALANCING ============== 46016.2 LDB: ============== END OF LOAD BALANCING =============== 46016.2 LDB: =============== DONE WITH MIGRATION ================ 46016.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46016.6 LDB: Largest compute 1888 load 0.038297 is 12.9% of average load 0.297039 LDB: Average compute 0.010220 is 3.4% of average load 0.297039 LDB: TIME 46016.6 LOAD: AVG 0.297039 MAX 0.327219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46016.6 LOAD: AVG 0.297039 MAX 0.327219 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46016.6 LOAD: AVG 0.297039 MAX 0.312801 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46016.6 LDB: =============== DONE WITH MIGRATION ================ 46016.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46375000 WRITING COORDINATES TO RESTART FILE AT STEP 46375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46375000 125.083 -146.95 110.228 -146.95 -350.661 229.702 110.228 229.702 21.5711 GPRESSURE: 46375000 21.1229 -0.714913 73.1988 -277.716 -245.541 115.004 -1.85982 36.6039 30.1933 PRESSAVG: 46375000 58.1763 -19.3368 28.3875 -19.3368 -81.616 -4.90857 28.3875 -4.90857 21.6633 GPRESSAVG: 46375000 56.8189 -16.7147 30.5842 -22.9516 -81.9189 -4.18309 29.1142 -5.4821 19.8167 TIMING: 46375000 CPU: 46016.5, 0.00841683/step Wall: 46016.5, 0.00841683/step, 8.47528 hours remaining, 3851.804688 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: 46375000 1845.4025 10419.8580 6812.0730 83.1414 -67486.5916 -945.5435 0.0000 0.0000 22118.7944 -27152.8658 312.5719 -49271.6602 -26976.0638 310.9067 -68.0025 -64.7415 310171.4169 -0.5921 -1.7611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46375000 PRESSURE: 46375500 154.225 -68.1232 138.117 -68.1232 98.5368 -129.454 138.117 -129.454 365.5 GPRESSURE: 46375500 312.046 -197.559 -73.4804 -243.257 104.703 -222.24 76.1704 56.6648 355.558 PRESSAVG: 46375500 50.7296 68.9937 -34.776 68.9937 -57.4097 -13.2548 -34.776 -13.2548 5.19104 GPRESSAVG: 46375500 51.3056 67.7574 -35.1004 71.0212 -57.5999 -12.3015 -37.0278 -11.0653 5.63402 TIMING: 46375500 CPU: 46020.7, 0.00836998/step Wall: 46020.7, 0.00836997/step, 8.42694 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46375500 1875.3457 10427.4021 6871.1323 94.9065 -67913.0378 -604.5438 0.0000 0.0000 21919.0932 -27329.7018 309.7498 -49248.7950 -27159.4269 310.7552 206.0873 257.4358 309550.6906 -0.4963 -0.2201 PRESSURE: 46376000 47.8055 -129.553 -149.671 -129.553 426.76 322.814 -149.671 322.814 495.48 GPRESSURE: 46376000 57.0313 -12.1913 -163.173 -213.429 459.231 301.023 -183.285 451.381 478.912 PRESSAVG: 46376000 54.2903 0.370853 48.2716 0.370853 -39.7771 55.1882 48.2716 55.1882 9.00264 GPRESSAVG: 46376000 54.0991 2.10806 47.4695 -0.375547 -41.3318 54.8859 49.2224 53.6586 8.08901 TIMING: 46376000 CPU: 46024.9, 0.00834685/step Wall: 46024.9, 0.00834685/step, 8.4025 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46376000 1790.1148 10323.9746 6838.6767 85.7603 -67594.7252 -739.2233 0.0000 0.0000 21946.4132 -27349.0088 310.1358 -49295.4220 -27175.0114 309.5307 323.3486 331.7245 311077.3783 7.8386 6.9521 LDB: ============= START OF LOAD BALANCING ============== 46029.6 LDB: ============== END OF LOAD BALANCING =============== 46029.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46029.6 LDB: ============= START OF LOAD BALANCING ============== 46030 LDB: Largest compute 1378 load 0.038247 is 12.9% of average load 0.297194 LDB: Average compute 0.010201 is 3.4% of average load 0.297194 LDB: TIME 46030 LOAD: AVG 0.297194 MAX 0.322727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46030 LOAD: AVG 0.297194 MAX 0.322727 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46030 LOAD: AVG 0.297194 MAX 0.313238 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46030 LDB: =============== DONE WITH MIGRATION ================ 46030 Info: useSync: 1 useProxySync: 0 PRESSURE: 46376500 -708.987 187.409 -137.231 187.409 48.1837 259.686 -137.231 259.686 140.497 GPRESSURE: 46376500 -538.158 188.844 -132.838 281.926 -50.539 194.275 9.51117 295.284 151.845 PRESSAVG: 46376500 76.5111 -36.3962 -26.2687 -36.3962 -92.8122 -10.7084 -26.2687 -10.7084 19.9847 GPRESSAVG: 46376500 75.2897 -39.1153 -23.2858 -34.4822 -93.5182 -11.2301 -25.1728 -9.09315 19.8023 TIMING: 46376500 CPU: 46029.1, 0.00838234/step Wall: 46029.1, 0.00838234/step, 8.43706 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46376500 1824.3558 10428.4747 6851.1782 81.7021 -67665.4907 -895.5333 0.0000 0.0000 22186.7097 -27188.6036 313.5316 -49375.3133 -27013.0391 310.7336 -173.4355 -145.6172 310203.1691 1.2279 0.5246 PRESSURE: 46377000 114.924 -113.325 -215.465 -113.325 280.693 13.8304 -215.465 13.8304 431.911 GPRESSURE: 46377000 114.766 -226.227 -252.857 -115.671 195.067 18.987 -100.086 27.5163 564.215 PRESSAVG: 46377000 27.3675 -16.1316 21.905 -16.1316 10.0897 25.8603 21.905 25.8603 -8.20173 GPRESSAVG: 46377000 27.9538 -15.2944 20.8077 -17.3179 10.5919 25.2257 21.6706 22.8445 -8.09338 TIMING: 46377000 CPU: 46033.3, 0.00837489/step Wall: 46033.3, 0.00837489/step, 8.42839 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46377000 1859.7951 10411.8612 6840.0632 83.8067 -67569.8725 -788.1051 0.0000 0.0000 21936.6745 -27225.7769 309.9982 -49162.4514 -27057.2845 311.3779 275.8425 291.3492 310359.3815 9.7518 10.1508 PRESSURE: 46377500 217.739 65.4617 -156.706 65.4617 370.071 -363.513 -156.706 -363.513 273.527 GPRESSURE: 46377500 177.233 219.747 -190.734 121.724 414.179 -240.132 -313.701 -180.564 323.768 PRESSAVG: 46377500 63.814 30.5185 67.8492 30.5185 -16.5735 50.2275 67.8492 50.2275 24.9854 GPRESSAVG: 46377500 67.3259 29.6598 66.3565 30.4163 -14.2674 49.948 65.8517 49.2573 23.2205 TIMING: 46377500 CPU: 46037.5, 0.00838002/step Wall: 46037.5, 0.00838002/step, 8.4324 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46377500 1900.0506 10481.6626 6904.0301 83.0231 -67761.4532 -730.9297 0.0000 0.0000 21896.8203 -27226.7961 309.4350 -49123.6164 -27057.3806 310.1189 287.1122 305.0602 310613.0186 24.0753 25.4264 LDB: ============= START OF LOAD BALANCING ============== 46043 LDB: ============== END OF LOAD BALANCING =============== 46043 LDB: =============== DONE WITH MIGRATION ================ 46043 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46043.4 LDB: Largest compute 952 load 0.037101 is 12.5% of average load 0.296560 LDB: Average compute 0.010199 is 3.4% of average load 0.296560 LDB: TIME 46043.4 LOAD: AVG 0.29656 MAX 0.321949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46043.4 LOAD: AVG 0.29656 MAX 0.321949 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46043.4 LOAD: AVG 0.29656 MAX 0.312748 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46043.4 LDB: =============== DONE WITH MIGRATION ================ 46043.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46378000 593.235 -14.41 223.203 -14.41 161.002 49.398 223.203 49.398 -13.6941 GPRESSURE: 46378000 426.186 -130.36 256.074 20.3254 231.057 93.0874 207.806 33.3275 118.085 PRESSAVG: 46378000 50.0658 -0.850165 15.3257 -0.850165 -63.7409 11.6508 15.3257 11.6508 4.72339 GPRESSAVG: 46378000 49.8632 -2.30954 15.365 0.688458 -61.7652 9.46249 16.873 10.8436 6.04056 TIMING: 46378000 CPU: 46041.6, 0.00836468/step Wall: 46041.6, 0.00836468/step, 8.4158 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46378000 1892.5463 10423.5862 6863.8926 79.9363 -68098.7463 -392.5178 0.0000 0.0000 21817.5497 -27413.7530 308.3148 -49231.3027 -27237.9083 310.3476 246.8476 258.4425 311149.3190 -2.9839 -1.9538 PRESSURE: 46378500 137.904 37.3843 142.573 37.3843 88.4198 -43.6431 142.573 -43.6431 4.03251 GPRESSURE: 46378500 201.786 -265.992 2.45212 92.1035 75.5975 -162.127 -72.8149 -43.9344 0.251522 PRESSAVG: 46378500 18.7394 -17.9246 -44.0699 -17.9246 56.1712 -16.8278 -44.0699 -16.8278 19.6885 GPRESSAVG: 46378500 19.8995 -16.3459 -43.1259 -17.7439 56.5626 -18.3629 -45.2914 -13.5405 18.9657 TIMING: 46378500 CPU: 46045.8, 0.00836466/step Wall: 46045.8, 0.00836466/step, 8.41462 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46378500 1887.8286 10411.5049 6789.1266 89.0385 -67562.1953 -820.2261 0.0000 0.0000 21926.0885 -27278.8343 309.8486 -49204.9228 -27100.0230 310.1630 76.7856 92.5451 310986.5848 31.5330 31.8093 PRESSURE: 46379000 315.376 189.921 -159.354 189.921 577.237 92.2451 -159.354 92.2451 -129.853 GPRESSURE: 46379000 278.896 216.877 -287.133 81.3498 581.712 -82.2086 -366.736 308.049 -73.8396 PRESSAVG: 46379000 -6.78214 -33.5437 2.87239 -33.5437 -42.8611 -42.106 2.87239 -42.106 -19.8743 GPRESSAVG: 46379000 -6.99242 -35.09 0.755679 -33.5766 -41.8561 -43.2735 4.00457 -42.4586 -21.7276 TIMING: 46379000 CPU: 46050, 0.00843647/step Wall: 46050, 0.00843647/step, 8.48568 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46379000 1864.1175 10399.8754 6855.5560 80.7356 -67805.8720 -710.9248 0.0000 0.0000 22021.7648 -27294.7474 311.2007 -49316.5122 -27117.2881 310.3126 254.2535 262.2560 310216.5307 -23.1725 -23.5254 PRESSURE: 46379500 32.6907 177.574 -140.311 177.574 124.308 54.0136 -140.311 54.0136 356.569 GPRESSURE: 46379500 179.898 147.18 -143.914 341.908 139.641 97.3965 13.6233 94.9603 319.521 PRESSAVG: 46379500 -24.0798 -15.3062 -23.5326 -15.3062 28.9467 82.8603 -23.5326 82.8603 0.949395 GPRESSAVG: 46379500 -24.7547 -14.8138 -23.0831 -14.9857 30.1186 82.1036 -23.2214 81.2453 2.59787 TIMING: 46379500 CPU: 46054.2, 0.00838601/step Wall: 46054.2, 0.00838601/step, 8.43377 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46379500 1892.8261 10281.3776 6871.8032 91.1824 -67573.2136 -649.3605 0.0000 0.0000 22078.6837 -27006.7011 312.0050 -49085.3848 -26836.8639 311.0785 171.1894 213.0197 311237.9257 1.9388 2.6539 LDB: ============= START OF LOAD BALANCING ============== 46056.5 LDB: ============== END OF LOAD BALANCING =============== 46056.5 LDB: =============== DONE WITH MIGRATION ================ 46056.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46056.8 LDB: Largest compute 132 load 0.036584 is 12.3% of average load 0.298525 LDB: Average compute 0.010206 is 3.4% of average load 0.298525 LDB: TIME 46056.8 LOAD: AVG 0.298525 MAX 0.322059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46056.8 LOAD: AVG 0.298525 MAX 0.322059 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46056.8 LOAD: AVG 0.298525 MAX 0.314836 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46056.8 LDB: =============== DONE WITH MIGRATION ================ 46056.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46380000 WRITING COORDINATES TO RESTART FILE AT STEP 46380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46380000 -52.0618 -26.179 -190.101 -26.179 -452.555 -142.362 -190.101 -142.362 -677.165 GPRESSURE: 46380000 -158.892 -146.194 48.3545 31.5605 -225.543 -119.043 -64.9497 25.7679 -672.386 PRESSAVG: 46380000 3.86462 -54.1808 -28.4861 -54.1808 -27.3568 29.3892 -28.4861 29.3892 23.2303 GPRESSAVG: 46380000 3.42043 -55.1983 -28.3914 -55.6611 -26.3074 28.6742 -27.8615 30.2357 23.9871 TIMING: 46380000 CPU: 46058.6, 0.0087729/step Wall: 46058.6, 0.0087729/step, 8.82164 hours remaining, 3851.804688 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: 46380000 1878.9436 10391.4952 6771.3873 81.8994 -67584.7200 -868.2032 0.0000 0.0000 22029.8281 -27299.3698 311.3146 -49329.1978 -27123.9411 311.3722 -393.9274 -352.2739 311488.5838 -0.0873 0.3667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46380000 PRESSURE: 46380500 747.424 -234.926 -38.6196 -234.926 235.188 -21.7872 -38.6196 -21.7872 270.275 GPRESSURE: 46380500 774.577 -227.883 48.6115 -425.578 240.456 52.0777 -121.742 183.203 285.581 PRESSAVG: 46380500 48.724 9.88221 -13.7538 9.88221 -70.7395 11.0025 -13.7538 11.0025 -5.32403 GPRESSAVG: 46380500 47.8113 8.09797 -12.1214 9.19782 -71.7672 11.021 -12.7221 12.8172 -4.13588 TIMING: 46380500 CPU: 46062.8, 0.00838483/step Wall: 46062.8, 0.00838484/step, 8.43025 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46380500 1805.6082 10362.2475 6819.2010 74.2421 -67792.4988 -624.3141 0.0000 0.0000 22168.9243 -27186.5899 313.2803 -49355.5142 -27011.2532 310.4225 417.6288 433.5380 309230.5417 -9.1132 -9.3639 PRESSURE: 46381000 211.555 65.5761 -1.57823 65.5761 -7.32061 132.782 -1.57823 132.782 -664.069 GPRESSURE: 46381000 252.532 -305.544 -16.1623 31.3236 -24.8713 144.423 -26.2721 302.992 -572.617 PRESSAVG: 46381000 -4.14309 -50.7435 54.4013 -50.7435 -22.7303 4.8236 54.4013 4.8236 -27.5748 GPRESSAVG: 46381000 -4.1896 -52.2742 52.5258 -48.9881 -25.1292 4.47613 53.9267 2.41566 -28.084 TIMING: 46381000 CPU: 46067, 0.00834514/step Wall: 46067, 0.00834514/step, 8.38919 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46381000 1866.1427 10280.7362 6789.5777 69.0274 -67645.8656 -817.6365 0.0000 0.0000 21790.1674 -27667.8506 307.9279 -49458.0180 -27500.0342 310.2930 -153.2783 -114.9853 310971.6103 -18.1494 -19.1343 LDB: ============= START OF LOAD BALANCING ============== 46070.1 LDB: ============== END OF LOAD BALANCING =============== 46070.1 LDB: =============== DONE WITH MIGRATION ================ 46070.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46070.4 LDB: Largest compute 952 load 0.038408 is 12.9% of average load 0.298011 LDB: Average compute 0.010246 is 3.4% of average load 0.298011 LDB: TIME 46070.4 LOAD: AVG 0.298011 MAX 0.324955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46070.4 LOAD: AVG 0.298011 MAX 0.324955 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46070.4 LOAD: AVG 0.298011 MAX 0.314008 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46070.4 LDB: =============== DONE WITH MIGRATION ================ 46070.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46381500 223.882 -70.7444 70.364 -70.7444 -43.4241 169.579 70.364 169.579 -311.309 GPRESSURE: 46381500 58.0598 -5.50216 65.821 -24.7351 96.9147 166.959 -137.6 420.271 -219.883 PRESSAVG: 46381500 -2.99639 -61.7137 59.6713 -61.7137 52.2663 53.2472 59.6713 53.2472 7.26993 GPRESSAVG: 46381500 -3.61834 -59.5073 57.1884 -61.6955 53.1846 52.506 59.8276 55.1361 6.87978 TIMING: 46381500 CPU: 46071.2, 0.00836798/step Wall: 46071.2, 0.00836798/step, 8.41099 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46381500 1885.2055 10256.0785 6805.4763 73.5828 -67588.8227 -891.6042 0.0000 0.0000 22009.5448 -27450.5389 311.0280 -49460.0837 -27284.5906 308.0048 -43.6171 -21.6363 309914.6053 18.8466 18.8154 PRESSURE: 46382000 -413.192 -33.9435 191.281 -33.9435 -625.698 113.043 191.281 113.043 -35.9696 GPRESSURE: 46382000 -255.238 53.8809 367.202 -204.28 -570.605 -9.24537 -145.65 2.60258 -150.836 PRESSAVG: 46382000 66.6935 -19.6045 39.4768 -19.6045 -29.2585 -36.9392 39.4768 -36.9392 -13.3159 GPRESSAVG: 46382000 67.0025 -20.4593 40.5616 -20.4946 -28.8338 -35.6825 37.5193 -36.3703 -13.8014 TIMING: 46382000 CPU: 46075.4, 0.00842331/step Wall: 46075.4, 0.00842331/step, 8.46542 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46382000 1849.2359 10326.9080 6784.7306 82.6612 -67661.3303 -778.7192 0.0000 0.0000 21838.8955 -27557.6183 308.6165 -49396.5138 -27386.6755 310.1069 -358.2862 -325.5594 309883.2584 8.0397 8.1224 PRESSURE: 46382500 -220.61 -164.911 281.134 -164.911 -627.2 -50.2284 281.134 -50.2284 -96.0832 GPRESSURE: 46382500 -371.453 -397.297 269.202 106.135 -556.263 39.9252 347.655 -237.159 -29.1173 PRESSAVG: 46382500 29.4779 -51.1877 8.57019 -51.1877 -23.5384 -20.1134 8.57019 -20.1134 -13.0685 GPRESSAVG: 46382500 28.0912 -52.2923 8.35545 -49.872 -22.6193 -21.3026 10.7969 -19.6809 -14.7742 TIMING: 46382500 CPU: 46079.6, 0.0084132/step Wall: 46079.6, 0.0084132/step, 8.4541 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46382500 1884.5035 10372.7663 6885.7996 79.5135 -67626.7624 -927.6402 0.0000 0.0000 21756.2228 -27575.5968 307.4482 -49331.8196 -27404.4986 308.9651 -314.6310 -318.9442 311504.3523 -2.3763 -3.1008 LDB: ============= START OF LOAD BALANCING ============== 46083.5 LDB: ============== END OF LOAD BALANCING =============== 46083.5 LDB: =============== DONE WITH MIGRATION ================ 46083.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46083.8 LDB: Largest compute 2960 load 0.041084 is 13.8% of average load 0.298199 LDB: Average compute 0.010254 is 3.4% of average load 0.298199 LDB: TIME 46083.9 LOAD: AVG 0.298199 MAX 0.320448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46083.9 LOAD: AVG 0.298199 MAX 0.320448 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46083.9 LOAD: AVG 0.298199 MAX 0.314528 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46083.9 LDB: =============== DONE WITH MIGRATION ================ 46083.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46383000 275.519 391.291 349.13 391.291 -407.816 209.993 349.13 209.993 401.964 GPRESSURE: 46383000 355.107 78.4085 285.228 431.438 -321.536 90.455 547.769 5.35531 313.012 PRESSAVG: 46383000 -0.160882 13.9871 104.463 13.9871 -23.2603 -38.6059 104.463 -38.6059 22.0567 GPRESSAVG: 46383000 -1.32012 12.4088 105.438 12.5913 -22.8352 -39.238 104.204 -38.5131 22.2701 TIMING: 46383000 CPU: 46083.8, 0.00844277/step Wall: 46083.8, 0.00844277/step, 8.48264 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46383000 1871.1917 10174.2294 6861.7801 75.7301 -67992.7919 -499.2476 0.0000 0.0000 21933.4209 -27575.6874 309.9522 -49509.1083 -27394.1800 308.8400 89.8890 115.5275 311034.4964 -0.4548 -0.6284 PRESSURE: 46383500 526.698 192.158 176.543 192.158 483.982 -259.286 176.543 -259.286 -439.242 GPRESSURE: 46383500 672.455 218.07 209.676 326.473 218.74 -317.224 23.7733 -198.769 -330.718 PRESSAVG: 46383500 31.7479 8.62431 36.8108 8.62431 -11.0846 -49.6873 36.8108 -49.6873 30.6876 GPRESSAVG: 46383500 29.5915 9.34227 37.2841 9.56167 -12.6478 -50.808 35.693 -50.4576 29.7297 TIMING: 46383500 CPU: 46088, 0.0083735/step Wall: 46088, 0.0083735/step, 8.41188 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46383500 1865.8858 10330.9629 6779.5724 86.8651 -67912.3637 -552.4397 0.0000 0.0000 21834.8638 -27566.6534 308.5595 -49401.5171 -27401.5938 308.6984 190.4792 186.8257 310637.5459 17.1169 15.5578 PRESSURE: 46384000 -122.35 -198.256 117.009 -198.256 206.638 -15.5381 117.009 -15.5381 663.514 GPRESSURE: 46384000 63.7151 -345.072 55.4859 -55.7113 177.801 54.3528 15.6511 -75.6813 560.039 PRESSAVG: 46384000 58.3086 -22.0157 -29.9854 -22.0157 32.7726 -16.1987 -29.9854 -16.1987 -27.6424 GPRESSAVG: 46384000 60.0235 -23.6529 -32.0041 -23.3699 33.2646 -18.0212 -29.3701 -16.5013 -28.6441 TIMING: 46384000 CPU: 46092.2, 0.00844111/step Wall: 46092.2, 0.00844111/step, 8.47862 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46384000 1877.9391 10411.4848 6848.9618 90.0676 -67776.4630 -672.8117 0.0000 0.0000 21924.8188 -27296.0026 309.8307 -49220.8214 -27125.9592 309.9294 249.2673 267.1851 309807.7760 21.1463 21.5480 LDB: ============= START OF LOAD BALANCING ============== 46097 LDB: ============== END OF LOAD BALANCING =============== 46097 LDB: =============== DONE WITH MIGRATION ================ 46097 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46097.3 LDB: Largest compute 2942 load 0.038266 is 12.9% of average load 0.297191 LDB: Average compute 0.010214 is 3.4% of average load 0.297191 LDB: TIME 46097.3 LOAD: AVG 0.297191 MAX 0.320322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46097.3 LOAD: AVG 0.297191 MAX 0.320322 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46097.3 LOAD: AVG 0.297191 MAX 0.312958 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46097.3 LDB: =============== DONE WITH MIGRATION ================ 46097.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46384500 -47.8979 -264.115 -377.753 -264.115 419.574 240.74 -377.753 240.74 -302.176 GPRESSURE: 46384500 -132.458 -217.885 -223.313 -185.132 517.813 137.02 -345.063 41.0081 -257.31 PRESSAVG: 46384500 65.2963 -23.7044 3.33386 -23.7044 -4.27609 -3.63425 3.33386 -3.63425 4.78054 GPRESSAVG: 46384500 66.0168 -21.719 3.58075 -23.8653 -2.40731 -6.42546 1.57492 -3.7195 5.91284 TIMING: 46384500 CPU: 46096.4, 0.00844834/step Wall: 46096.4, 0.00844834/step, 8.48472 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46384500 1864.8775 10243.6121 6789.6019 95.3351 -67707.2943 -657.3165 0.0000 0.0000 22015.6702 -27355.5140 311.1146 -49371.1842 -27177.5992 310.7442 23.1669 42.6817 310394.0934 21.9336 23.1741 WRITING COORDINATES TO DCD FILE AT STEP 46385000 WRITING COORDINATES TO RESTART FILE AT STEP 46385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46385000 349.434 -247.169 -24.7841 -247.169 -304.698 145.722 -24.7841 145.722 -451.303 GPRESSURE: 46385000 173.108 -70.1133 -258.915 -260.972 -181.315 140.51 -30.0665 280.27 -328.816 PRESSAVG: 46385000 37.5832 16.3175 -15.9891 16.3175 -33.4552 57.6604 -15.9891 57.6604 -1.71441 GPRESSAVG: 46385000 38.7384 11.7328 -14.8221 17.7731 -33.7294 58.5724 -16.3666 59.4239 -1.37061 TIMING: 46385000 CPU: 46100.7, 0.00845626/step Wall: 46100.7, 0.00845626/step, 8.49149 hours remaining, 3851.804688 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: 46385000 1836.1444 10303.8614 6711.9983 85.4620 -67869.4086 -653.7111 0.0000 0.0000 21988.5957 -27597.0580 310.7319 -49585.6538 -27418.2186 309.2601 -135.5221 -112.3408 311631.0593 0.8045 1.2128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46385000 PRESSURE: 46385500 24.0111 -257.653 117.55 -257.653 -116.724 -117.76 117.55 -117.76 820.501 GPRESSURE: 46385500 66.0992 -48.5107 61.8899 -381.394 -51.6677 -74.0328 128.722 -105.7 810.286 PRESSAVG: 46385500 -17.3965 -14.8261 -38.5636 -14.8261 34.063 -8.7436 -38.5636 -8.7436 14.5635 GPRESSAVG: 46385500 -15.8682 -15.5038 -38.575 -12.745 33.252 -8.09319 -37.5815 -8.81249 16.0208 TIMING: 46385500 CPU: 46104.9, 0.00842951/step Wall: 46104.9, 0.00842951/step, 8.46346 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46385500 1883.4667 10409.6621 6789.1337 83.3506 -67855.5121 -597.8071 0.0000 0.0000 21764.6958 -27523.0103 307.5679 -49287.7061 -27354.9932 309.4758 242.5960 274.9058 310178.6525 10.4100 11.1349 LDB: ============= START OF LOAD BALANCING ============== 46110.5 LDB: ============== END OF LOAD BALANCING =============== 46110.5 LDB: =============== DONE WITH MIGRATION ================ 46110.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46110.8 LDB: Largest compute 134 load 0.039046 is 13.1% of average load 0.297637 LDB: Average compute 0.010235 is 3.4% of average load 0.297637 LDB: TIME 46110.8 LOAD: AVG 0.297637 MAX 0.328439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46110.8 LOAD: AVG 0.297637 MAX 0.328439 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46110.8 LOAD: AVG 0.297637 MAX 0.313918 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46110.8 LDB: =============== DONE WITH MIGRATION ================ 46110.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46386000 58.0011 51.5733 355.931 51.5733 -329.498 -94.2873 355.931 -94.2873 -469.943 GPRESSURE: 46386000 19.3344 -72.7782 217.026 -12.4327 -242.117 -14.7561 375.879 -167.236 -446.87 PRESSAVG: 46386000 -36.9499 33.2121 1.09206 33.2121 18.0394 -47.927 1.09206 -47.927 -17.3204 GPRESSAVG: 46386000 -37.4297 32.2508 0.574462 34.3686 16.9592 -49.3427 -2.05587 -47.3331 -17.8187 TIMING: 46386000 CPU: 46109.1, 0.00845502/step Wall: 46109.1, 0.00845502/step, 8.4879 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46386000 1852.0912 10369.5177 6771.2099 68.4361 -67746.3505 -739.3387 0.0000 0.0000 21922.2773 -27502.1570 309.7948 -49424.4343 -27326.8639 309.4330 -247.1466 -223.2175 311281.1123 -12.0769 -12.7631 PRESSURE: 46386500 513.046 -14.0747 236.165 -14.0747 347.141 132.219 236.165 132.219 125.2 GPRESSURE: 46386500 362.67 24.4722 68.9405 84.4027 342.828 121.674 40.9242 153.495 299.994 PRESSAVG: 46386500 12.1616 -36.8971 48.2324 -36.8971 5.32537 -5.12457 48.2324 -5.12457 -14.1211 GPRESSAVG: 46386500 11.8553 -36.3575 49.8319 -37.6949 4.56609 -5.59208 47.8306 -5.54133 -14.1293 TIMING: 46386500 CPU: 46113.3, 0.00838738/step Wall: 46113.3, 0.00838738/step, 8.41883 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46386500 1869.1457 10347.2177 6779.6023 84.1655 -68347.4343 -322.0527 0.0000 0.0000 22023.5226 -27565.8331 311.2255 -49589.3558 -27399.9413 309.2519 328.4624 335.1641 310223.5813 1.1220 0.7640 PRESSURE: 46387000 332.049 -358.998 169.525 -358.998 589.45 395.479 169.525 395.479 356.207 GPRESSURE: 46387000 245.964 -99.9219 166.961 -473.3 628.348 451.885 243.352 344.29 466.696 PRESSAVG: 46387000 49.1468 -20.6967 20.0342 -20.6967 14.2586 56.0989 20.0342 56.0989 -1.15703 GPRESSAVG: 46387000 50.0501 -17.2725 18.6681 -22.059 14.165 55.1487 21.9406 53.6476 0.0791957 TIMING: 46387000 CPU: 46117.5, 0.00838567/step Wall: 46117.5, 0.00838567/step, 8.41595 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46387000 1844.2720 10408.7993 6761.8999 73.9809 -68062.6953 -544.1653 0.0000 0.0000 21912.2777 -27605.6307 309.6535 -49517.9084 -27428.7969 309.7269 425.9021 447.0029 310088.2628 20.7495 21.4314 PRESSURE: 46387500 -52.4787 342.534 -353.442 342.534 58.2166 225.785 -353.442 225.785 -1027.09 GPRESSURE: 46387500 -83.0402 218.929 -345.07 206.048 -37.9051 278.517 -273.959 423.359 -807.345 PRESSAVG: 46387500 6.05824 -26.4392 -9.58943 -26.4392 0.558905 -74.9238 -9.58943 -74.9238 -27.1269 GPRESSAVG: 46387500 6.52782 -26.7853 -6.7856 -25.1497 -0.518105 -75.5672 -12.6518 -74.8531 -27.8237 TIMING: 46387500 CPU: 46121.7, 0.00837267/step Wall: 46121.7, 0.00837267/step, 8.40174 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46387500 1887.8776 10312.3719 6790.8847 87.1440 -67746.2070 -815.1571 0.0000 0.0000 22079.8283 -27403.2577 312.0212 -49483.0859 -27223.7939 309.8697 -340.4518 -309.4301 310650.7037 -6.8366 -7.2713 LDB: ============= START OF LOAD BALANCING ============== 46123.9 LDB: ============== END OF LOAD BALANCING =============== 46123.9 LDB: =============== DONE WITH MIGRATION ================ 46123.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46124.3 LDB: Largest compute 131 load 0.036873 is 12.4% of average load 0.297335 LDB: Average compute 0.010222 is 3.4% of average load 0.297335 LDB: TIME 46124.3 LOAD: AVG 0.297335 MAX 0.322007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46124.3 LOAD: AVG 0.297335 MAX 0.322007 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46124.3 LOAD: AVG 0.297335 MAX 0.31341 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46124.3 LDB: =============== DONE WITH MIGRATION ================ 46124.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46388000 -238.792 197.92 -0.351076 197.92 -3.50805 -6.04937 -0.351076 -6.04937 -30.1912 GPRESSURE: 46388000 -159.744 144.975 19.292 64.2353 86.922 -33.4745 -103.088 -173.316 -145.583 PRESSAVG: 46388000 43.8146 -26.9347 -4.89952 -26.9347 19.5954 -15.6506 -4.89952 -15.6506 -19.0233 GPRESSAVG: 46388000 44.6929 -29.4623 -5.0853 -25.2111 20.0556 -15.9397 -3.98222 -14.1289 -20.909 TIMING: 46388000 CPU: 46125.9, 0.00837726/step Wall: 46125.9, 0.00837726/step, 8.40518 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46388000 1871.1244 10379.0944 6776.4998 85.7627 -67759.9736 -708.0394 0.0000 0.0000 21982.5960 -27372.9356 310.6472 -49355.5316 -27205.3889 309.2671 -90.8305 -72.8018 311386.2829 14.7955 14.6132 PRESSURE: 46388500 -117.51 -139.718 406.458 -139.718 0.0686876 279.045 406.458 279.045 -144.985 GPRESSURE: 46388500 -174.439 20.8217 345.838 -190.436 106.69 399.801 337.831 205.358 -145.028 PRESSAVG: 46388500 -32.2713 64.71 -64.8103 64.71 4.51329 37.4973 -64.8103 37.4973 -29.8774 GPRESSAVG: 46388500 -33.2011 63.0262 -63.4196 65.7118 4.96499 37.2369 -65.8477 34.5495 -29.8789 TIMING: 46388500 CPU: 46130.1, 0.00841852/step Wall: 46130.1, 0.00841852/step, 8.44541 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46388500 1883.8200 10413.5465 6785.6725 81.1504 -67583.0120 -883.9975 0.0000 0.0000 21958.6528 -27344.1671 310.3088 -49302.8200 -27170.7184 310.9716 -87.4753 -70.9257 310640.4271 -19.2118 -19.3717 PRESSURE: 46389000 299.863 -67.0863 -318.679 -67.0863 195.997 -240.307 -318.679 -240.307 70.7091 GPRESSURE: 46389000 138.291 -37.2166 -340.176 -169.045 287.979 -213.214 -380.056 -245.087 235.855 PRESSAVG: 46389000 -56.6798 31.7748 -34.0438 31.7748 50.7853 58.8363 -34.0438 58.8363 13.1755 GPRESSAVG: 46389000 -55.4821 31.8513 -36.5422 32.0668 50.3064 60.1027 -34.9102 60.5803 10.8534 TIMING: 46389000 CPU: 46134.3, 0.00839817/step Wall: 46134.3, 0.00839817/step, 8.42383 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46389000 1838.2919 10289.3755 6872.7017 85.7394 -67739.2249 -774.6525 0.0000 0.0000 22133.4845 -27294.2843 312.7794 -49427.7689 -27113.4632 309.9551 188.8563 220.7086 310088.8441 2.4270 1.8926 LDB: ============= START OF LOAD BALANCING ============== 46137.4 LDB: ============== END OF LOAD BALANCING =============== 46137.4 LDB: =============== DONE WITH MIGRATION ================ 46137.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46137.7 LDB: Largest compute 3190 load 0.038038 is 12.7% of average load 0.298439 LDB: Average compute 0.010272 is 3.4% of average load 0.298439 LDB: TIME 46137.7 LOAD: AVG 0.298439 MAX 0.332383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46137.7 LOAD: AVG 0.298439 MAX 0.332383 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46137.7 LOAD: AVG 0.298439 MAX 0.314647 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46137.7 LDB: =============== DONE WITH MIGRATION ================ 46137.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46389500 -433.781 -271.514 -95.0981 -271.514 -9.56243 416.541 -95.0981 416.541 -104.48 GPRESSURE: 46389500 -375.108 -239.023 -42.0781 -280.768 -150.603 327.654 -188.099 338.83 26.2751 PRESSAVG: 46389500 -23.0287 0.972276 -27.3086 0.972276 29.2657 -1.81286 -27.3086 -1.81286 -21.4938 GPRESSAVG: 46389500 -20.7506 0.0436327 -28.5362 0.941349 29.8768 -2.29843 -25.8958 -1.39106 -21.6219 TIMING: 46389500 CPU: 46138.5, 0.00844283/step Wall: 46138.5, 0.00844283/step, 8.46745 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46389500 1878.2206 10381.1352 6845.1580 81.7657 -67749.5324 -649.0530 0.0000 0.0000 21911.6944 -27300.6116 309.6452 -49212.3060 -27126.3493 310.7824 -182.6080 -166.4786 310502.4489 -5.0856 -4.1652 WRITING COORDINATES TO DCD FILE AT STEP 46390000 WRITING COORDINATES TO RESTART FILE AT STEP 46390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46390000 -719.727 114.599 -258.688 114.599 -201.484 -0.401966 -258.688 -0.401966 -96.6789 GPRESSURE: 46390000 -432.38 217.017 -152.329 108.567 -356.016 145.976 -226.162 25.9784 -145.694 PRESSAVG: 46390000 -45.2407 7.44244 31.2983 7.44244 38.0202 -17.234 31.2983 -17.234 5.21627 GPRESSAVG: 46390000 -45.8452 8.07917 31.6369 5.89304 37.3413 -17.4741 29.95 -16.2187 7.89805 TIMING: 46390000 CPU: 46142.7, 0.00842902/step Wall: 46142.7, 0.00842902/step, 8.45243 hours remaining, 3851.804688 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: 46390000 1876.3224 10393.0570 6834.4051 78.9791 -67850.8765 -609.9165 0.0000 0.0000 21897.2414 -27380.7881 309.4410 -49278.0294 -27205.0290 310.6605 -339.2966 -311.3634 309818.2750 -0.6681 -0.2020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46390000 PRESSURE: 46390500 -250.936 540.328 -186.531 540.328 168.854 127.459 -186.531 127.459 400.584 GPRESSURE: 46390500 -210.102 551.772 -119.798 194.824 256.576 7.88918 -304.46 97.6758 347.957 PRESSAVG: 46390500 -32.442 45.3593 -26.1252 45.3593 63.9745 39.6393 -26.1252 39.6393 17.5595 GPRESSAVG: 46390500 -32.3303 45.5257 -25.2906 44.1259 65.991 38.5808 -28.2708 36.9056 17.8212 TIMING: 46390500 CPU: 46146.9, 0.00844981/step Wall: 46146.9, 0.00844981/step, 8.47211 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46390500 1898.4159 10292.0937 6848.6825 87.6632 -67792.3210 -661.9992 0.0000 0.0000 22128.6112 -27198.8537 312.7106 -49327.4648 -27024.1379 310.2454 106.1673 131.4771 310688.7473 16.3640 17.1607 LDB: ============= START OF LOAD BALANCING ============== 46150.9 LDB: ============== END OF LOAD BALANCING =============== 46150.9 LDB: =============== DONE WITH MIGRATION ================ 46150.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46151.2 LDB: Largest compute 952 load 0.036780 is 12.4% of average load 0.296072 LDB: Average compute 0.010178 is 3.4% of average load 0.296072 LDB: TIME 46151.2 LOAD: AVG 0.296072 MAX 0.317832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46151.2 LOAD: AVG 0.296072 MAX 0.317832 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46151.2 LOAD: AVG 0.296072 MAX 0.31214 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46151.2 LDB: =============== DONE WITH MIGRATION ================ 46151.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46391000 -84.1582 -197.011 -229.594 -197.011 166.425 142.941 -229.594 142.941 130.61 GPRESSURE: 46391000 -93.0794 -144.659 -326.982 -268.849 268 287.853 49.2958 -34.3472 127.461 PRESSAVG: 46391000 -65.4271 -20.0216 -30.297 -20.0216 37.1751 57.2493 -30.297 57.2493 -6.58141 GPRESSAVG: 46391000 -66.6553 -21.8511 -30.4132 -20.1193 37.8686 58.2686 -31.645 55.1765 -5.26957 TIMING: 46391000 CPU: 46151.2, 0.00843517/step Wall: 46151.2, 0.00843517/step, 8.45626 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46391000 1855.6374 10366.0168 6797.9357 75.3038 -67898.4474 -725.7293 0.0000 0.0000 21953.8112 -27575.4717 310.2404 -49529.2830 -27399.6762 310.4452 70.9591 100.7937 311167.9380 -11.6111 -11.3521 PRESSURE: 46391500 -311.139 28.059 261.778 28.059 302.016 -207.823 261.778 -207.823 38.4343 GPRESSURE: 46391500 -134.137 212.624 221.259 -177.001 271.461 -198.375 314.182 107.701 -22.1583 PRESSAVG: 46391500 -83.2841 0.0608147 23.0793 0.0608147 81.819 61.9554 23.0793 61.9554 9.70146 GPRESSAVG: 46391500 -84.5365 -0.728206 23.9223 0.517303 81.114 63.7761 22.895 62.3548 9.84255 TIMING: 46391500 CPU: 46155.4, 0.00849006/step Wall: 46155.4, 0.00849006/step, 8.51011 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46391500 1833.0103 10405.5109 6842.7027 89.7065 -67827.1695 -630.2744 0.0000 0.0000 21675.7164 -27610.7971 306.3105 -49286.5135 -27438.2923 308.7148 9.7707 38.3883 311709.3682 2.7454 2.1400 PRESSURE: 46392000 -540.749 -118.61 -227.249 -118.61 208.855 94.0738 -227.249 94.0738 -446.078 GPRESSURE: 46392000 -609.933 -59.465 -132.052 -206.288 220.567 258.695 -38.754 -104.928 -353.215 PRESSAVG: 46392000 -58.7339 -4.71635 -13.1495 -4.71635 -7.72654 83.6257 -13.1495 83.6257 -46.9085 GPRESSAVG: 46392000 -58.6332 -4.29663 -12.8771 -4.85636 -7.14654 82.449 -15.119 84.1758 -46.5763 TIMING: 46392000 CPU: 46159.6, 0.00842952/step Wall: 46159.6, 0.00842952/step, 8.44825 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46392000 1854.5158 10336.3291 6799.3405 97.5969 -67508.6679 -951.4992 0.0000 0.0000 21941.4310 -27430.9538 310.0654 -49372.3848 -27264.5309 309.2349 -259.3237 -247.5270 310798.0420 -37.7897 -37.4520 LDB: ============= START OF LOAD BALANCING ============== 46164.4 LDB: ============== END OF LOAD BALANCING =============== 46164.4 LDB: =============== DONE WITH MIGRATION ================ 46164.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46164.7 LDB: Largest compute 144 load 0.040430 is 13.6% of average load 0.296894 LDB: Average compute 0.010207 is 3.4% of average load 0.296894 LDB: TIME 46164.7 LOAD: AVG 0.296894 MAX 0.323681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46164.7 LOAD: AVG 0.296894 MAX 0.323681 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46164.7 LOAD: AVG 0.296894 MAX 0.313055 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46164.7 LDB: =============== DONE WITH MIGRATION ================ 46164.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46392500 -337.725 -288.198 420.652 -288.198 -379.149 -162.371 420.652 -162.371 -872.56 GPRESSURE: 46392500 -507.15 -329.16 352.894 -178.577 -145.175 -272.512 623.586 -78.6135 -832.903 PRESSAVG: 46392500 -5.21425 13.1799 -6.40591 13.1799 -16.018 -7.91514 -6.40591 -7.91514 8.69189 GPRESSAVG: 46392500 -5.28036 13.9151 -7.5526 16.7394 -16.5593 -7.25 -7.50967 -5.33192 10.5001 TIMING: 46392500 CPU: 46163.9, 0.00847921/step Wall: 46163.9, 0.00847921/step, 8.49688 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46392500 1901.0654 10246.6954 6750.1220 88.6229 -67798.4662 -644.0536 0.0000 0.0000 22091.9791 -27364.0350 312.1929 -49456.0141 -27189.3600 309.6586 -529.8114 -495.0760 311116.0165 -4.1801 -3.7799 PRESSURE: 46393000 215.416 233.768 257.442 233.768 411.115 -836.407 257.442 -836.407 556.523 GPRESSURE: 46393000 158.561 202.615 126.887 46.3996 477.622 -770.137 396.5 -570.607 592.432 PRESSAVG: 46393000 9.28702 46.101 39.6414 46.101 -29.8537 -66.5182 39.6414 -66.5182 6.33524 GPRESSAVG: 46393000 10.8525 46.5641 39.5261 43.6286 -30.6699 -67.1227 38.1604 -67.9817 7.07515 TIMING: 46393000 CPU: 46168.1, 0.00840451/step Wall: 46168.1, 0.00840451/step, 8.42085 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46393000 1864.9747 10281.3638 6828.2322 82.8588 -67765.3369 -575.1180 0.0000 0.0000 21767.2345 -27515.7909 307.6038 -49283.0254 -27348.2250 309.7408 394.3514 409.5383 310872.0309 -4.7438 -4.2474 PRESSURE: 46393500 527.033 -8.04334 223.391 -8.04334 145.277 -611.683 223.391 -611.683 565.786 GPRESSURE: 46393500 384.746 -46.616 211.315 -65.2262 254.702 -545.065 10.4423 -378.234 654.169 PRESSAVG: 46393500 29.3479 4.77324 29.3926 4.77324 -1.20265 -55.269 29.3926 -55.269 -4.13619 GPRESSAVG: 46393500 29.8383 2.09965 31.445 5.11651 -3.24717 -55.0069 28.4387 -54.5594 -3.61826 TIMING: 46393500 CPU: 46172.2, 0.00837527/step Wall: 46172.2, 0.00837527/step, 8.39039 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46393500 1840.6974 10282.1176 6828.7448 80.7174 -67910.7656 -583.7287 0.0000 0.0000 22124.8290 -27337.3881 312.6571 -49462.2171 -27158.4472 308.8385 412.6987 431.2057 310926.5642 8.0030 7.6576 LDB: ============= START OF LOAD BALANCING ============== 46177.9 LDB: ============== END OF LOAD BALANCING =============== 46177.9 LDB: =============== DONE WITH MIGRATION ================ 46177.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46178.2 LDB: Largest compute 132 load 0.041975 is 14.1% of average load 0.297266 LDB: Average compute 0.010252 is 3.4% of average load 0.297266 LDB: TIME 46178.2 LOAD: AVG 0.297266 MAX 0.322572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46178.2 LOAD: AVG 0.297266 MAX 0.322572 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46178.2 LOAD: AVG 0.297266 MAX 0.312359 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46178.2 LDB: =============== DONE WITH MIGRATION ================ 46178.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46394000 663.93 -79.0584 59.5441 -79.0584 576.18 145.731 59.5441 145.731 369.659 GPRESSURE: 46394000 703.532 -208.973 72.6401 -134.757 488.533 -62.2682 -46.4849 226.265 613.693 PRESSAVG: 46394000 -30.5656 65.9978 -18.3851 65.9978 43.1688 9.32462 -18.3851 9.32462 10.3538 GPRESSAVG: 46394000 -31.3444 66.987 -18.2572 65.1491 42.5641 10.1244 -15.6699 8.07471 12.1379 TIMING: 46394000 CPU: 46176.5, 0.00850072/step Wall: 46176.5, 0.00850072/step, 8.51489 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46394000 1792.1557 10400.9074 6810.2637 77.0927 -67603.6490 -737.3691 0.0000 0.0000 21871.3976 -27389.2010 309.0758 -49260.5986 -27213.9934 310.3770 536.5897 601.9192 309882.4349 7.6523 7.7859 PRESSURE: 46394500 -652.669 -245.497 -250.302 -245.497 -213.684 282.121 -250.302 282.121 107.881 GPRESSURE: 46394500 -447.441 -341.375 -295.668 -352.309 -272.503 456.578 -77.2517 272.191 79.1152 PRESSAVG: 46394500 73.1154 2.56858 -99.4587 2.56858 7.92796 -4.22364 -99.4587 -4.22364 -25.4816 GPRESSAVG: 46394500 71.9911 2.6621 -100.744 3.54983 8.63649 -6.14107 -100.183 -2.97147 -25.1091 TIMING: 46394500 CPU: 46180.7, 0.00845778/step Wall: 46180.7, 0.00845778/step, 8.4707 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46394500 1924.7244 10400.1702 6806.1660 83.0475 -67710.1823 -766.5229 0.0000 0.0000 22075.7602 -27186.8370 311.9637 -49262.5972 -27011.5661 310.3131 -252.8240 -213.6094 309655.4662 18.5206 18.5062 WRITING COORDINATES TO DCD FILE AT STEP 46395000 WRITING COORDINATES TO RESTART FILE AT STEP 46395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46395000 -252.805 34.0493 -216.512 34.0493 -492.928 -104.804 -216.512 -104.804 378.523 GPRESSURE: 46395000 -292.565 323.527 -128.558 -97.3914 -251.95 -76.4705 -199.742 -339.754 246.889 PRESSAVG: 46395000 -17.4399 11.7291 -24.6719 11.7291 14.8085 -35.777 -24.6719 -35.777 27.1833 GPRESSAVG: 46395000 -17.4481 12.7011 -24.1123 10.8919 14.0195 -33.8068 -23.67 -36.7566 27.8484 TIMING: 46395000 CPU: 46185, 0.00855504/step Wall: 46185, 0.00855503/step, 8.56691 hours remaining, 3851.804688 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: 46395000 1865.4960 10355.8398 6842.0165 85.2400 -67636.7037 -783.7372 0.0000 0.0000 21950.4529 -27321.3957 310.1929 -49271.8486 -27147.3442 310.0216 -122.4036 -99.2086 310098.1733 8.1840 8.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46395000 PRESSURE: 46395500 451.003 11.4105 409.179 11.4105 -418.486 139.046 409.179 139.046 -260.723 GPRESSURE: 46395500 210.259 100.779 389.494 50.382 -257.703 109.304 399.993 75.5169 -209.746 PRESSAVG: 46395500 -36.0508 -17.7003 1.82065 -17.7003 -37.8138 6.92492 1.82065 6.92492 -33.3194 GPRESSAVG: 46395500 -34.8326 -18.3205 0.781141 -17.8435 -38.9581 3.95111 -1.11693 9.13578 -32.0172 TIMING: 46395500 CPU: 46189.2, 0.00843183/step Wall: 46189.2, 0.00843185/step, 8.44239 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46395500 1956.0981 10360.5802 6905.1895 69.6033 -67696.6660 -473.7189 0.0000 0.0000 21946.8534 -26932.0603 310.1421 -48878.9137 -26766.7925 310.2336 -76.0684 -85.7302 310920.0154 -35.7280 -35.2693 LDB: ============= START OF LOAD BALANCING ============== 46191.5 LDB: ============== END OF LOAD BALANCING =============== 46191.5 LDB: =============== DONE WITH MIGRATION ================ 46191.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46191.8 LDB: Largest compute 388 load 0.037502 is 12.6% of average load 0.297227 LDB: Average compute 0.010211 is 3.4% of average load 0.297227 LDB: TIME 46191.8 LOAD: AVG 0.297227 MAX 0.321487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46191.8 LOAD: AVG 0.297227 MAX 0.321487 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46191.8 LOAD: AVG 0.297227 MAX 0.313514 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46191.8 LDB: =============== DONE WITH MIGRATION ================ 46191.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46396000 544.674 25.5626 99.2571 25.5626 -378.052 -183.282 99.2571 -183.282 123.344 GPRESSURE: 46396000 397.652 -79.317 210.604 147.193 -290.117 -169.391 -216.577 -105.88 195.13 PRESSAVG: 46396000 39.5598 35.6127 46.0204 35.6127 3.492 -6.56471 46.0204 -6.56471 7.20044 GPRESSAVG: 46396000 41.1286 34.061 44.6022 37.9706 3.04691 -7.70816 47.7501 -8.85635 6.4422 TIMING: 46396000 CPU: 46193.4, 0.0084244/step Wall: 46193.4, 0.0084244/step, 8.43376 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46396000 1921.2421 10306.7105 6844.2289 82.8279 -67830.4817 -593.1790 0.0000 0.0000 22119.6058 -27149.0454 312.5833 -49268.6513 -26982.0607 311.0892 96.6555 100.8887 309548.1590 16.7507 16.8726 PRESSURE: 46396500 -921.206 -25.9026 129.733 -25.9026 -767.571 -45.1825 129.733 -45.1825 -100.534 GPRESSURE: 46396500 -879.684 -118.915 187.04 -29.2867 -772.639 -8.59756 -31.2791 157.399 -6.25916 PRESSAVG: 46396500 14.3073 44.1554 23.1574 44.1554 -15.3679 77.4419 23.1574 77.4419 -15.8996 GPRESSAVG: 46396500 13.852 42.7391 23.3743 43.7772 -15.4517 77.4991 23.6071 76.337 -15.9742 TIMING: 46396500 CPU: 46197.6, 0.00838418/step Wall: 46197.6, 0.00838418/step, 8.39233 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46396500 1933.5050 10371.0222 6845.9685 82.9255 -67745.3696 -706.4705 0.0000 0.0000 21801.0071 -27417.4118 308.0810 -49218.4189 -27252.1032 310.1638 -596.4374 -552.8607 311305.7036 -5.6534 -5.8580 PRESSURE: 46397000 -382.162 -46.8893 -39.5517 -46.8893 -506.102 -26.3017 -39.5517 -26.3017 -948.949 GPRESSURE: 46397000 -394.68 160.06 -330.076 -129.544 -605.369 -49.3385 18.9775 59.9203 -808.606 PRESSAVG: 46397000 31.8068 -46.5801 14.8595 -46.5801 -40.905 40.8782 14.8595 40.8782 -15.4729 GPRESSAVG: 46397000 31.6494 -44.6593 16.6146 -45.8087 -39.931 40.4193 15.4183 38.9355 -16.3268 TIMING: 46397000 CPU: 46201.8, 0.00836358/step Wall: 46201.8, 0.00836358/step, 8.37055 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46397000 1860.6064 10511.4089 6844.6907 80.2284 -67819.6595 -545.4388 0.0000 0.0000 21973.8955 -27094.2684 310.5242 -49068.1639 -26924.1367 309.7721 -612.4043 -602.8850 311626.6455 -8.1903 -8.2028 LDB: ============= START OF LOAD BALANCING ============== 46204.9 LDB: ============== END OF LOAD BALANCING =============== 46204.9 LDB: =============== DONE WITH MIGRATION ================ 46204.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46205.2 LDB: Largest compute 754 load 0.037164 is 12.5% of average load 0.296957 LDB: Average compute 0.010199 is 3.4% of average load 0.296957 LDB: TIME 46205.2 LOAD: AVG 0.296957 MAX 0.320359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46205.2 LOAD: AVG 0.296957 MAX 0.320359 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46205.2 LOAD: AVG 0.296957 MAX 0.313224 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46205.2 LDB: =============== DONE WITH MIGRATION ================ 46205.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46397500 184.905 54.3743 -411.364 54.3743 315.958 -12.7224 -411.364 -12.7224 -188.269 GPRESSURE: 46397500 92.2088 117.273 -409.294 110.071 266.625 -55.0543 -363.814 -144.041 -55.5048 PRESSAVG: 46397500 -14.0863 4.31451 -38.7602 4.31451 47.0364 41.3809 -38.7602 41.3809 17.9046 GPRESSAVG: 46397500 -13.5719 3.73894 -38.9894 4.92541 46.1443 40.8627 -40.244 39.505 17.6875 TIMING: 46397500 CPU: 46206, 0.00845254/step Wall: 46206, 0.00845254/step, 8.45841 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46397500 1861.1896 10328.0690 6842.4829 83.2119 -67786.8543 -631.1849 0.0000 0.0000 21860.9369 -27442.1488 308.9279 -49303.0857 -27270.5861 309.8983 104.1976 101.1098 310190.9582 16.9515 16.7533 PRESSURE: 46398000 -477.846 146.698 -437.881 146.698 171.796 64.0813 -437.881 64.0813 49.4951 GPRESSURE: 46398000 -365.266 51.7549 -474.788 60.7243 74.2232 87.3812 -526.461 140.236 16.0964 PRESSAVG: 46398000 5.65413 -9.76813 -0.798269 -9.76813 45.2833 7.10979 -0.798269 7.10979 -10.9041 GPRESSAVG: 46398000 5.32327 -9.52264 -1.23411 -9.29096 42.6176 8.00857 0.902489 5.20005 -10.8963 TIMING: 46398000 CPU: 46210.2, 0.0084065/step Wall: 46210.2, 0.0084065/step, 8.41117 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46398000 1881.0516 10305.9121 6854.6793 85.7901 -67722.1285 -727.1992 0.0000 0.0000 21997.2878 -27324.6067 310.8548 -49321.8945 -27139.5976 310.0478 -85.5182 -91.6489 310847.1233 13.3445 12.3482 PRESSURE: 46398500 612.443 -92.9317 -207.155 -92.9317 660.29 -245.028 -207.155 -245.028 -130.886 GPRESSURE: 46398500 491.647 61.6405 -301.611 -21.6574 661.167 124.063 -215.37 -261.392 1.22236 PRESSAVG: 46398500 59.2646 73.5432 15.2507 73.5432 -44.121 63.3788 15.2507 63.3788 -13.1142 GPRESSAVG: 46398500 59.2791 76.3602 17.9106 72.5254 -43.2908 63.8291 12.5263 63.4696 -12.9543 TIMING: 46398500 CPU: 46214.5, 0.00851715/step Wall: 46214.5, 0.00851715/step, 8.52069 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46398500 1878.6249 10380.0678 6892.9071 82.3057 -67909.0425 -790.0119 0.0000 0.0000 21993.9870 -27471.1619 310.8081 -49465.1489 -27295.4826 309.4552 380.6158 384.6788 308467.5332 0.6765 1.0113 LDB: ============= START OF LOAD BALANCING ============== 46218.4 LDB: ============== END OF LOAD BALANCING =============== 46218.4 LDB: =============== DONE WITH MIGRATION ================ 46218.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46218.8 LDB: Largest compute 3228 load 0.038507 is 12.9% of average load 0.297804 LDB: Average compute 0.010238 is 3.4% of average load 0.297804 LDB: TIME 46218.8 LOAD: AVG 0.297804 MAX 0.321653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46218.8 LOAD: AVG 0.297804 MAX 0.321653 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46218.8 LOAD: AVG 0.297804 MAX 0.314127 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46218.8 LDB: =============== DONE WITH MIGRATION ================ 46218.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46399000 -500.487 -107.765 11.2734 -107.765 577.475 -13.6791 11.2734 -13.6791 -241.742 GPRESSURE: 46399000 -322.108 -227.742 -35.9191 -306.85 616.75 -86.3354 91.5586 274.076 -406.438 PRESSAVG: 46399000 -23.59 20.6869 73.097 20.6869 70.0737 24.1501 73.097 24.1501 -23.4106 GPRESSAVG: 46399000 -21.5536 20.2712 73.4614 20.7827 67.7245 23.1589 74.8207 24.4209 -24.3865 TIMING: 46399000 CPU: 46218.7, 0.00851256/step Wall: 46218.7, 0.00851256/step, 8.51492 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46399000 1888.5917 10487.5827 6824.4513 82.4440 -67609.3249 -857.5450 0.0000 0.0000 21858.2553 -27325.5450 308.8900 -49183.8003 -27157.4600 309.9693 -54.9179 -37.2649 311303.1117 7.6910 7.2615 PRESSURE: 46399500 -267.66 -266.385 19.2263 -266.385 -85.6269 -29.3909 19.2263 -29.3909 -357.775 GPRESSURE: 46399500 -238.743 -317.409 -93.4978 -49.2936 -51.5728 -110.073 35.7084 -56.9431 -351.422 PRESSAVG: 46399500 -73.9365 53.4928 0.518087 53.4928 27.0136 39.4582 0.518087 39.4582 10.0125 GPRESSAVG: 46399500 -74.6098 52.2914 0.869572 53.5467 28.3019 39.8785 0.62292 42.3184 11.241 TIMING: 46399500 CPU: 46223, 0.00841383/step Wall: 46223, 0.00841382/step, 8.41499 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46399500 1880.3989 10297.3646 6872.6031 97.2752 -67973.2320 -475.7248 0.0000 0.0000 21944.1332 -27357.1818 310.1036 -49301.3150 -27191.3775 310.1176 -237.0206 -213.9125 310677.5227 -12.3035 -11.6890 WRITING COORDINATES TO DCD FILE AT STEP 46400000 WRITING COORDINATES TO RESTART FILE AT STEP 46400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46400000 -57.8469 -279.669 -79.5115 -279.669 55.0414 303.159 -79.5115 303.159 -91.486 GPRESSURE: 46400000 -3.96402 -200.588 -140.452 -498.707 38.1271 179.786 6.25176 180.623 -43.8247 PRESSAVG: 46400000 50.247 -37.4805 -2.05416 -37.4805 15.856 -39.76 -2.05416 -39.76 16.8394 GPRESSAVG: 46400000 48.564 -37.1013 -3.48907 -37.9455 16.7469 -39.8543 -2.36393 -44.5142 17.0811 TIMING: 46400000 CPU: 46227.2, 0.00844325/step Wall: 46227.2, 0.00844325/step, 8.44325 hours remaining, 3851.804688 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: 46400000 1941.9117 10306.2545 6868.8270 94.5016 -67951.1388 -616.7429 0.0000 0.0000 22053.7778 -27302.6091 311.6531 -49356.3869 -27124.3059 310.3363 -31.4305 -3.2205 309068.0678 27.6474 27.4640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46400000 LDB: ============= START OF LOAD BALANCING ============== 46232 LDB: ============== END OF LOAD BALANCING =============== 46232 LDB: =============== DONE WITH MIGRATION ================ 46232 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46232.3 LDB: Largest compute 1180 load 0.038722 is 13.1% of average load 0.296425 LDB: Average compute 0.010194 is 3.4% of average load 0.296425 LDB: TIME 46232.3 LOAD: AVG 0.296425 MAX 0.318253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46232.3 LOAD: AVG 0.296425 MAX 0.318253 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46232.3 LOAD: AVG 0.296425 MAX 0.31247 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46232.3 LDB: =============== DONE WITH MIGRATION ================ 46232.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46400500 -545.227 93.5627 74.2807 93.5627 188.677 -217.835 74.2807 -217.835 35.6114 GPRESSURE: 46400500 -576.572 -1.94523 64.0486 84.1775 199.389 -124.211 72.0955 -138.179 61.0097 PRESSAVG: 46400500 -44.0707 -38.9009 -3.32411 -38.9009 18.3094 -27.1173 -3.32411 -27.1173 46.9282 GPRESSAVG: 46400500 -43.9517 -37.8902 -3.67443 -37.7432 17.4916 -25.1922 -2.3509 -26.1471 46.0466 TIMING: 46400500 CPU: 46231.4, 0.00847966/step Wall: 46231.4, 0.00847966/step, 8.47848 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46400500 1864.1055 10400.6973 6841.9401 71.5199 -67924.8065 -563.4689 0.0000 0.0000 21943.1911 -27366.8215 310.0903 -49310.0126 -27195.7693 310.0792 -106.9796 -105.3912 310208.5138 7.0556 6.5288 PRESSURE: 46401000 -513.721 -230.176 621.188 -230.176 259.509 52.8853 621.188 52.8853 -910.955 GPRESSURE: 46401000 -404.702 -454.027 388.549 100.704 105.435 206.475 416.588 142.843 -880.761 PRESSAVG: 46401000 -77.5088 30.1174 48.6865 30.1174 61.6122 20.1045 48.6865 20.1045 -1.27435 GPRESSAVG: 46401000 -76.7601 27.548 45.5683 30.7199 60.811 18.7411 48.9872 20.0148 -0.716777 TIMING: 46401000 CPU: 46235.6, 0.00845616/step Wall: 46235.6, 0.00845616/step, 8.45381 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46401000 1885.0222 10318.4248 6820.1267 74.6749 -67739.3120 -712.8968 0.0000 0.0000 22100.7439 -27253.2164 312.3168 -49353.9603 -27085.2093 310.4815 -388.3889 -393.3425 310130.5133 -5.7237 -5.5553 PRESSURE: 46401500 -100.318 202.755 103.906 202.755 1124.55 228.078 103.906 228.078 375.004 GPRESSURE: 46401500 195.623 129.535 194.326 98.675 999.708 83.6612 -6.40693 31.4283 314.728 PRESSAVG: 46401500 14.1173 41.0985 -16.8224 41.0985 23.0323 26.4495 -16.8224 26.4495 3.81665 GPRESSAVG: 46401500 14.4159 41.4656 -16.4602 38.3351 24.3604 28.2596 -15.9662 26.2212 4.38301 TIMING: 46401500 CPU: 46239.9, 0.00848437/step Wall: 46239.9, 0.00848437/step, 8.48083 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46401500 1885.2327 10244.2903 6804.0661 99.2362 -67972.7932 -538.6282 0.0000 0.0000 21753.6925 -27724.9036 307.4124 -49478.5960 -27565.6495 309.6258 466.4127 503.3529 309763.6405 13.6554 14.3864 LDB: ============= START OF LOAD BALANCING ============== 46245.5 LDB: ============== END OF LOAD BALANCING =============== 46245.5 LDB: =============== DONE WITH MIGRATION ================ 46245.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46245.8 LDB: Largest compute 952 load 0.038515 is 12.9% of average load 0.297480 LDB: Average compute 0.010218 is 3.4% of average load 0.297480 LDB: TIME 46245.8 LOAD: AVG 0.29748 MAX 0.317003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46245.8 LOAD: AVG 0.29748 MAX 0.317003 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46245.8 LOAD: AVG 0.29748 MAX 0.313744 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46245.8 LDB: =============== DONE WITH MIGRATION ================ 46245.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46402000 -431.372 -125.526 243.556 -125.526 237.598 -24.3081 243.556 -24.3081 -230.362 GPRESSURE: 46402000 -293.199 -45.1103 228.169 -22.9346 12.6563 -136.014 451.978 -128.242 -107.471 PRESSAVG: 46402000 -28.0153 3.68228 16.761 3.68228 14.8536 1.79832 16.761 1.79832 -24.7648 GPRESSAVG: 46402000 -28.0025 3.50218 18.2782 2.41602 13.6551 0.778347 16.9996 1.81449 -23.4251 TIMING: 46402000 CPU: 46244.1, 0.00843424/step Wall: 46244.1, 0.00843424/step, 8.42955 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46402000 1923.3989 10273.3913 6840.1811 79.9508 -68004.8617 -528.6646 0.0000 0.0000 21990.4358 -27426.1685 310.7580 -49416.6043 -27251.4742 308.0666 -141.3786 -129.3378 310710.9910 -12.6422 -12.5908 PRESSURE: 46402500 -309.341 179.999 -357.455 179.999 -450.439 -11.5811 -357.455 -11.5811 781.75 GPRESSURE: 46402500 -187.702 237.831 -329.229 99.224 -455.519 -81.1967 -414.621 -152.154 630.667 PRESSAVG: 46402500 4.9952 13.3217 0.0136173 13.3217 4.14006 0.24851 0.0136173 0.24851 50.1477 GPRESSAVG: 46402500 3.49759 13.531 -2.08833 14.643 5.06319 -0.384192 -0.808017 -0.15777 49.9648 TIMING: 46402500 CPU: 46248.3, 0.00846989/step Wall: 46248.3, 0.00846989/step, 8.46401 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46402500 1890.2161 10296.1099 6828.9099 81.7195 -67733.5373 -752.2953 0.0000 0.0000 21982.6890 -27406.1881 310.6485 -49388.8771 -27228.1253 308.7628 7.3235 -4.1848 310848.5129 19.7610 19.5085 PRESSURE: 46403000 -7.6271 37.181 129.796 37.181 353.433 -260.886 129.796 -260.886 949.872 GPRESSURE: 46403000 64.9938 153.574 129.07 -80.0281 261.189 -175.866 -34.1342 -168.613 1014.64 PRESSAVG: 46403000 -42.9425 34.6449 51.752 34.6449 -8.79373 20.0116 51.752 20.0116 4.68119 GPRESSAVG: 46403000 -40.9536 33.8615 53.6678 37.766 -11.5206 17.8557 49.2755 21.4246 8.04193 TIMING: 46403000 CPU: 46252.6, 0.00844834/step Wall: 46252.6, 0.00844834/step, 8.4413 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46403000 1794.7559 10212.0339 6851.5803 77.2838 -67877.1416 -580.5620 0.0000 0.0000 22137.6163 -27384.4334 312.8378 -49522.0497 -27209.2620 309.5818 431.8927 446.9413 310621.0009 -15.6850 -14.8108 PRESSURE: 46403500 -126.863 39.6969 -92.9756 39.6969 -20.9669 -290.862 -92.9756 -290.862 145.425 GPRESSURE: 46403500 82.0918 121.779 -146.76 104.222 -92.1497 -82.3977 -111.042 -49.38 108.053 PRESSAVG: 46403500 -11.2483 105.051 35.1148 105.051 -17.0145 -0.811554 35.1148 -0.811554 56.507 GPRESSAVG: 46403500 -11.4431 103.984 34.6388 102.051 -14.4514 -0.034032 36.5999 0.0134924 57.9677 TIMING: 46403500 CPU: 46256.8, 0.00843283/step Wall: 46256.8, 0.00843283/step, 8.42463 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46403500 1907.5266 10309.2653 6838.6966 82.0432 -67951.3265 -494.3108 0.0000 0.0000 22000.9964 -27307.1092 310.9072 -49308.1056 -27133.4318 310.0380 -0.8018 32.6649 311046.7914 9.4147 10.6910 LDB: ============= START OF LOAD BALANCING ============== 46259 LDB: ============== END OF LOAD BALANCING =============== 46259 LDB: =============== DONE WITH MIGRATION ================ 46259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46259.4 LDB: Largest compute 832 load 0.037533 is 12.6% of average load 0.297406 LDB: Average compute 0.010228 is 3.4% of average load 0.297406 LDB: TIME 46259.4 LOAD: AVG 0.297406 MAX 0.319238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46259.4 LOAD: AVG 0.297406 MAX 0.319238 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46259.4 LOAD: AVG 0.297406 MAX 0.313599 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46259.4 LDB: =============== DONE WITH MIGRATION ================ 46259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46404000 688.417 -57.2425 192.396 -57.2425 -348.333 -65.7626 192.396 -65.7626 438.186 GPRESSURE: 46404000 736.787 -184.468 125.951 -120.448 -459.332 -44.3112 175.857 102.546 515.847 PRESSAVG: 46404000 38.2341 74.3578 9.95451 74.3578 -17.549 -14.8421 9.95451 -14.8421 13.0522 GPRESSAVG: 46404000 38.8253 76.3831 8.57532 74.634 -17.085 -16.5616 9.63267 -13.2728 11.5908 TIMING: 46404000 CPU: 46261, 0.00843716/step Wall: 46261, 0.00843716/step, 8.42779 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46404000 1851.6268 10361.4411 6862.0884 98.3323 -67613.4141 -741.9072 0.0000 0.0000 21885.1154 -27296.7171 309.2696 -49181.8326 -27123.0702 309.9550 259.4234 264.4339 309745.3966 11.2458 11.1104 PRESSURE: 46404500 277.203 366.786 -403.855 366.786 427.512 -269.364 -403.855 -269.364 327.961 GPRESSURE: 46404500 436.49 426.994 -290.44 429.111 385.022 -313.499 -309.677 -265.749 335.463 PRESSAVG: 46404500 46.7504 49.7447 -57.6963 49.7447 -48.6066 18.9708 -57.6963 18.9708 -27.8554 GPRESSAVG: 46404500 47.6458 51.0805 -58.0521 49.3884 -48.5752 20.6977 -59.0569 17.5093 -25.5578 TIMING: 46404500 CPU: 46265.2, 0.00838824/step Wall: 46265.2, 0.00838824/step, 8.37776 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46404500 1842.1195 10195.7768 6818.1890 73.1032 -67840.3454 -646.1937 0.0000 0.0000 21971.3328 -27586.0177 310.4880 -49557.3506 -27408.8326 309.3599 344.2254 385.6584 309159.1328 -9.9039 -8.8291 WRITING COORDINATES TO DCD FILE AT STEP 46405000 WRITING COORDINATES TO RESTART FILE AT STEP 46405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46405000 -330.4 47.6496 187.423 47.6496 567.667 125.423 187.423 125.423 -9.80616 GPRESSURE: 46405000 -232.112 280.052 135.852 137.631 414.178 159.34 -1.90245 -85.6595 0.588547 PRESSAVG: 46405000 34.567 6.71664 -3.56075 6.71664 -6.01443 -14.7726 -3.56075 -14.7726 7.03736 GPRESSAVG: 46405000 33.4451 3.43226 -4.18686 6.69068 -5.0975 -16.735 -5.02076 -14.6207 6.12783 TIMING: 46405000 CPU: 46269.4, 0.00842988/step Wall: 46269.4, 0.00842988/step, 8.41817 hours remaining, 3851.804688 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: 46405000 1883.5139 10336.9005 6828.4195 75.8432 -67884.3307 -622.2004 0.0000 0.0000 21666.2773 -27715.5768 306.1771 -49381.8541 -27545.1429 309.2654 75.8203 60.8850 308898.0527 11.8633 11.4918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46405000 LDB: ============= START OF LOAD BALANCING ============== 46272.5 LDB: ============== END OF LOAD BALANCING =============== 46272.5 LDB: =============== DONE WITH MIGRATION ================ 46272.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46272.8 LDB: Largest compute 132 load 0.039139 is 13.1% of average load 0.298655 LDB: Average compute 0.010270 is 3.4% of average load 0.298655 LDB: TIME 46272.8 LOAD: AVG 0.298655 MAX 0.325909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46272.8 LOAD: AVG 0.298655 MAX 0.325909 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46272.8 LOAD: AVG 0.298655 MAX 0.31438 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46272.8 LDB: =============== DONE WITH MIGRATION ================ 46272.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46405500 199.831 -66.8659 118.397 -66.8659 -110.623 28.2564 118.397 28.2564 367.977 GPRESSURE: 46405500 230.542 -127.979 -119.594 14.4035 -56.7734 46.2817 54.1417 -151.397 324.144 PRESSAVG: 46405500 -11.8389 21.1435 -7.32673 21.1435 32.8957 27.8155 -7.32673 27.8155 -17.7843 GPRESSAVG: 46405500 -13.2922 21.1045 -5.82282 21.233 33.7378 28.3626 -5.95624 27.1905 -17.9448 TIMING: 46405500 CPU: 46273.6, 0.00846147/step Wall: 46273.6, 0.00846147/step, 8.44854 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46405500 1846.8109 10317.2426 6816.4962 78.5627 -67705.8573 -586.4850 0.0000 0.0000 21895.1314 -27338.0985 309.4112 -49233.2298 -27173.6701 309.4854 152.3951 165.9709 310081.9438 1.0908 0.8336 PRESSURE: 46406000 -398.687 -264.628 100.639 -264.628 103.759 -62.0048 100.639 -62.0048 139.19 GPRESSURE: 46406000 -335.528 -215.037 231.77 -266.617 201.822 -150.546 -198.66 -198.308 65.0223 PRESSAVG: 46406000 26.5808 -66.9739 13.3682 -66.9739 -26.7311 24.0548 13.3682 24.0548 0.575779 GPRESSAVG: 46406000 27.2051 -67.4526 13.0977 -67.5127 -26.6375 24.2997 12.8106 24.9549 2.3274 TIMING: 46406000 CPU: 46277.8, 0.00836259/step Wall: 46277.8, 0.00836259/step, 8.34865 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46406000 1897.7128 10280.6933 6856.3697 77.1020 -67913.6135 -569.1046 0.0000 0.0000 21812.7692 -27558.0710 308.2473 -49370.8402 -27384.9472 310.0909 -51.9125 -22.8947 311109.2563 0.1418 0.9650 PRESSURE: 46406500 881.837 -375.664 239.544 -375.664 765.715 -157.952 239.544 -157.952 417.913 GPRESSURE: 46406500 838.554 -155.003 162.781 -213.189 882.234 -168.325 484.356 -267.438 435.257 PRESSAVG: 46406500 -22.9769 -65.5961 -19.2369 -65.5961 -21.2639 -9.78773 -19.2369 -9.78773 28.7866 GPRESSAVG: 46406500 -21.7669 -66.3484 -19.5904 -66.9194 -20.1729 -12.2786 -20.108 -11.5798 29.658 TIMING: 46406500 CPU: 46282, 0.00836829/step Wall: 46282, 0.00836829/step, 8.35318 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46406500 1841.3210 10254.7938 6829.4752 71.3446 -67958.7540 -437.5687 0.0000 0.0000 22085.0484 -27314.3396 312.0950 -49399.3880 -27138.2236 309.5027 688.4883 718.6818 310416.5721 -5.1514 -4.0940 LDB: ============= START OF LOAD BALANCING ============== 46285.9 LDB: ============== END OF LOAD BALANCING =============== 46285.9 LDB: =============== DONE WITH MIGRATION ================ 46285.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46286.3 LDB: Largest compute 952 load 0.037658 is 12.7% of average load 0.296663 LDB: Average compute 0.010195 is 3.4% of average load 0.296663 LDB: TIME 46286.3 LOAD: AVG 0.296663 MAX 0.320922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46286.3 LOAD: AVG 0.296663 MAX 0.320922 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46286.3 LOAD: AVG 0.296663 MAX 0.312149 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46286.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46286.3 PRESSURE: 46407000 276.29 -93.0268 -14.8125 -93.0268 135.138 -200.894 -14.8125 -200.894 -131 GPRESSURE: 46407000 413.347 143.721 -16.4783 92.3442 162.168 -327.016 -99.2915 -163.355 -193.676 PRESSAVG: 46407000 -6.31688 -52.9622 48.4097 -52.9622 -13.1676 -49.7767 48.4097 -49.7767 8.58982 GPRESSAVG: 46407000 -5.49312 -52.2198 46.3217 -48.9792 -12.6395 -49.7322 48.8157 -51.8992 6.01789 TIMING: 46407000 CPU: 46286.2, 0.00840552/step Wall: 46286.2, 0.00840552/step, 8.38917 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46407000 1918.1184 10360.7914 6842.2867 87.8954 -67814.4285 -653.0782 0.0000 0.0000 22079.9760 -27178.4389 312.0233 -49258.4149 -27007.7605 310.2130 93.4763 127.2797 311004.3609 -3.6316 -4.0382 PRESSURE: 46407500 137.396 -1.9267 -208.147 -1.9267 -183.726 379.929 -208.147 379.929 -173.391 GPRESSURE: 46407500 204.073 67.9993 -270.968 -170.825 -235.198 240.644 -188.671 515.493 -151.54 PRESSAVG: 46407500 -9.20549 -3.11374 53.5597 -3.11374 11.9944 15.2918 53.5597 15.2918 -2.43885 GPRESSAVG: 46407500 -10.9452 -1.15686 53.4174 -3.98844 12.4464 15.1653 55.4133 17.1717 -3.66332 TIMING: 46407500 CPU: 46290.4, 0.00839721/step Wall: 46290.4, 0.00839721/step, 8.37971 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46407500 1820.7382 10416.0636 6811.1792 84.8333 -67646.1889 -619.9150 0.0000 0.0000 21891.8095 -27241.4802 309.3642 -49133.2897 -27069.9635 310.6014 -73.2404 -60.8883 311332.7790 0.1167 -0.7207 PRESSURE: 46408000 839.236 -98.5048 103.211 -98.5048 254.375 -123.96 103.211 -123.96 124.921 GPRESSURE: 46408000 760.419 -178.178 108.227 -292.626 293.454 -214.097 115.559 105.733 234.887 PRESSAVG: 46408000 -21.0132 4.62516 3.24031 4.62516 -29.485 17.8456 3.24031 17.8456 -4.62925 GPRESSAVG: 46408000 -19.7288 5.6571 2.44397 3.45267 -30.1871 17.972 0.660767 19.1505 -4.83596 TIMING: 46408000 CPU: 46294.6, 0.00840968/step Wall: 46294.6, 0.00840968/step, 8.39099 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46408000 1814.0981 10319.2683 6802.4360 77.2454 -67996.5098 -523.6370 0.0000 0.0000 22037.1656 -27469.9333 311.4183 -49507.0990 -27294.1560 309.1159 406.1774 429.5866 309784.7476 -18.3758 -18.2506 LDB: ============= START OF LOAD BALANCING ============== 46299.4 LDB: ============== END OF LOAD BALANCING =============== 46299.4 LDB: =============== DONE WITH MIGRATION ================ 46299.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46299.7 LDB: Largest compute 3187 load 0.038947 is 13.1% of average load 0.298087 LDB: Average compute 0.010258 is 3.4% of average load 0.298087 LDB: TIME 46299.7 LOAD: AVG 0.298087 MAX 0.322629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46299.7 LOAD: AVG 0.298087 MAX 0.322629 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46299.7 LOAD: AVG 0.298087 MAX 0.31421 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46299.7 LDB: =============== DONE WITH MIGRATION ================ 46299.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46408500 80.1793 291.523 -222.217 291.523 715.78 373.893 -222.217 373.893 -242.273 GPRESSURE: 46408500 62.3055 264.964 -46.2791 387.546 652.976 380.177 -189.99 362.369 -181.563 PRESSAVG: 46408500 23.4261 -11.3637 16.2841 -11.3637 -2.49948 5.48262 16.2841 5.48262 -26.5017 GPRESSAVG: 46408500 23.8822 -10.1247 15.5633 -14.5123 -3.47505 4.67234 14.5442 3.92356 -27.3333 TIMING: 46408500 CPU: 46298.9, 0.00850839/step Wall: 46298.9, 0.00850839/step, 8.4883 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46408500 1862.6077 10454.8737 6817.8401 70.9292 -67789.5004 -491.4486 0.0000 0.0000 22060.4583 -27014.2398 311.7475 -49074.6981 -26844.8267 310.2850 184.5620 177.9060 311105.1470 -1.8584 -2.3087 PRESSURE: 46409000 -340.747 -177.238 403.061 -177.238 -416.939 373.04 403.061 373.04 -114.077 GPRESSURE: 46409000 -333 -267.044 419.811 -382.447 -323.705 441.825 528.767 329.606 -69.1317 PRESSAVG: 46409000 6.36275 -52.5871 130.261 -52.5871 -25.8636 -56.6837 130.261 -56.6837 5.35575 GPRESSAVG: 46409000 4.95935 -54.273 130.561 -51.9035 -26.5984 -57.1372 131.513 -56.11 5.77952 TIMING: 46409000 CPU: 46303.1, 0.00838206/step Wall: 46303.1, 0.00838206/step, 8.36111 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46409000 1892.6989 10369.4259 6851.9094 89.7805 -67598.8700 -564.6833 0.0000 0.0000 22011.5797 -26948.1589 311.0567 -48959.7385 -26786.0553 311.4499 -290.5877 -241.9454 311888.1496 -4.7150 -5.2865 PRESSURE: 46409500 185.692 -474.271 72.1773 -474.271 -78.5685 -160.045 72.1773 -160.045 -45.3674 GPRESSURE: 46409500 388.842 -357.578 55.7777 -131.117 -260.531 -54.1467 150.781 -245.792 -12.6143 PRESSAVG: 46409500 -11.0172 -7.0868 56.9716 -7.0868 -33.7916 -23.0861 56.9716 -23.0861 34.6922 GPRESSAVG: 46409500 -9.21149 -7.05234 58.9861 -5.86127 -34.8403 -21.4515 55.4419 -24.4644 32.907 TIMING: 46409500 CPU: 46307.2, 0.00837189/step Wall: 46307.2, 0.00837189/step, 8.3498 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46409500 1862.6442 10419.0375 6855.5023 86.7823 -67828.8906 -434.2252 0.0000 0.0000 22135.5091 -26903.6404 312.8081 -49039.1495 -26726.4948 312.2406 20.5853 38.5656 310946.3578 -3.3722 -3.7149 LDB: ============= START OF LOAD BALANCING ============== 46312.8 LDB: ============== END OF LOAD BALANCING =============== 46312.8 LDB: =============== DONE WITH MIGRATION ================ 46312.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46313.2 LDB: Largest compute 132 load 0.041065 is 13.8% of average load 0.297170 LDB: Average compute 0.010216 is 3.4% of average load 0.297170 LDB: TIME 46313.2 LOAD: AVG 0.29717 MAX 0.325421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46313.2 LOAD: AVG 0.29717 MAX 0.325421 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46313.2 LOAD: AVG 0.29717 MAX 0.312776 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46313.2 LDB: =============== DONE WITH MIGRATION ================ 46313.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46410000 WRITING COORDINATES TO RESTART FILE AT STEP 46410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46410000 -355.895 -226.954 295.435 -226.954 -328.924 -114.778 295.435 -114.778 193.659 GPRESSURE: 46410000 -361.789 -300.39 381.136 -213.434 -176.555 91.7063 26.0977 -94.348 97.9664 PRESSAVG: 46410000 14.9923 52.9692 48.516 52.9692 31.3391 8.73732 48.516 8.73732 -38.8739 GPRESSAVG: 46410000 12.5119 52.0998 48.5085 53.9238 30.9985 8.49464 48.8035 8.12669 -36.6161 TIMING: 46410000 CPU: 46311.6, 0.00861627/step Wall: 46311.6, 0.00861627/step, 8.59233 hours remaining, 3851.804688 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: 46410000 1834.7816 10411.4809 6819.9024 92.0854 -67447.3110 -704.9734 0.0000 0.0000 21896.0551 -27097.9790 309.4242 -48994.0342 -26915.7462 311.9449 -163.7199 -146.7926 311648.9604 2.4858 2.2981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46410000 PRESSURE: 46410500 70.3307 -172.752 46.4253 -172.752 188.88 84.492 46.4253 84.492 100.448 GPRESSURE: 46410500 44.5534 -94.1216 -59.2661 -331.363 278.243 70.1964 20.9328 204.016 91.0533 PRESSAVG: 46410500 -31.3075 -32.0522 63.8218 -32.0522 -2.27105 -55.9441 63.8218 -55.9441 6.27166 GPRESSAVG: 46410500 -30.1847 -30.9428 63.8381 -34.5663 -3.8066 -55.0852 62.6633 -55.6197 6.53758 TIMING: 46410500 CPU: 46315.8, 0.0084706/step Wall: 46315.8, 0.0084706/step, 8.44589 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46410500 1874.3184 10481.2544 6834.2178 87.1282 -67841.2209 -720.8755 0.0000 0.0000 22093.4711 -27191.7065 312.2140 -49285.1776 -27020.2485 311.1595 119.8864 137.9497 309827.8177 -9.1023 -9.1513 PRESSURE: 46411000 -356.448 67.7491 -61.212 67.7491 -227.794 -228.661 -61.212 -228.661 -203.885 GPRESSURE: 46411000 -341.827 59.5357 -87.1832 -33.2798 -206.266 -180.388 33.4062 -277.505 -76.5357 PRESSAVG: 46411000 -3.90742 -81.8167 -16.191 -81.8167 61.3492 -81.5544 -16.191 -81.5543 7.2723 GPRESSAVG: 46411000 -3.71623 -79.9328 -19.3423 -80.691 60.5498 -84.3384 -13.518 -81.8528 6.72274 TIMING: 46411000 CPU: 46320, 0.00841762/step Wall: 46320, 0.00841762/step, 8.3919 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46411000 1871.5572 10287.1279 6802.0760 71.4930 -67901.6997 -494.9162 0.0000 0.0000 21980.1394 -27384.2225 310.6124 -49364.3619 -27217.9454 309.8638 -262.7093 -208.2095 310883.8538 21.5714 21.1855 PRESSURE: 46411500 135.225 -14.7391 226.804 -14.7391 140.24 184.348 226.804 184.348 -19.9601 GPRESSURE: 46411500 227.837 -162.752 190.703 13.984 233.265 8.15044 294.063 251.422 -171.384 PRESSAVG: 46411500 3.0247 16.3824 -38.1255 16.3824 52.5984 0.318479 -38.1255 0.318479 -2.00079 GPRESSAVG: 46411500 4.15391 14.3492 -37.175 15.7818 52.5511 1.79963 -38.4864 0.554738 -1.07846 TIMING: 46411500 CPU: 46324.2, 0.00842821/step Wall: 46324.2, 0.00842821/step, 8.40128 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46411500 1871.2679 10279.2499 6902.9908 77.9594 -68013.6410 -505.5981 0.0000 0.0000 22008.0245 -27379.7466 311.0065 -49387.7711 -27210.7562 309.8575 85.1681 96.5726 310711.5339 17.8741 18.5422 LDB: ============= START OF LOAD BALANCING ============== 46326.4 LDB: ============== END OF LOAD BALANCING =============== 46326.4 LDB: =============== DONE WITH MIGRATION ================ 46326.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46326.8 LDB: Largest compute 952 load 0.038924 is 13.1% of average load 0.296967 LDB: Average compute 0.010225 is 3.4% of average load 0.296967 LDB: TIME 46326.8 LOAD: AVG 0.296967 MAX 0.325553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46326.8 LOAD: AVG 0.296967 MAX 0.325553 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46326.8 LOAD: AVG 0.296967 MAX 0.313236 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46326.8 LDB: =============== DONE WITH MIGRATION ================ 46326.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46412000 -44.4421 -104.097 -101.798 -104.097 -87.9124 122.671 -101.798 122.671 -244.805 GPRESSURE: 46412000 8.52324 -205.363 -268.944 147.911 -61.5366 232.323 -131.966 124.779 -216.531 PRESSAVG: 46412000 12.7711 -1.47721 1.77688 -1.47721 16.5942 -67.4436 1.77688 -67.4436 -5.71234 GPRESSAVG: 46412000 11.6208 -2.33373 2.27279 0.112863 18.1602 -68.202 0.0195225 -67.0484 -4.95019 TIMING: 46412000 CPU: 46328.4, 0.0084213/step Wall: 46328.4, 0.0084213/step, 8.39323 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46412000 1832.4108 10280.0199 6912.6813 86.8539 -67734.9550 -619.2720 0.0000 0.0000 21796.1774 -27446.0836 308.0128 -49242.2610 -27280.4182 309.0592 -125.7198 -89.8480 311417.2463 7.8843 8.2769 PRESSURE: 46412500 163.218 -96.6432 230.116 -96.6432 -789.61 57.5807 230.116 57.5807 -180.347 GPRESSURE: 46412500 176.581 -130.821 258.479 50.2737 -730.254 -23.6291 239.432 13.2541 -194.089 PRESSAVG: 46412500 26.2657 -31.2375 34.4447 -31.2375 -6.05533 -25.6012 34.4447 -25.6012 -44.4677 GPRESSAVG: 46412500 28.3343 -30.3517 35.1776 -29.8754 -5.79744 -22.7114 33.6329 -26.0202 -46.0221 TIMING: 46412500 CPU: 46332.6, 0.00836458/step Wall: 46332.6, 0.00836458/step, 8.33554 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46412500 1857.6623 10468.1743 6854.8989 78.6421 -67533.6300 -723.3459 0.0000 0.0000 21879.7733 -27117.8249 309.1941 -48997.5982 -26947.3644 309.8273 -268.9130 -249.2540 311340.3803 -8.0858 -7.8284 PRESSURE: 46413000 276.963 -18.3367 -224.184 -18.3367 848.636 48.9395 -224.184 48.9395 -42.0552 GPRESSURE: 46413000 419.08 -115.204 -303.936 -174.749 800.758 133.896 -224.175 -58.0851 -82.2967 PRESSAVG: 46413000 13.2242 -36.5303 -17.2144 -36.5303 19.6278 -7.64813 -17.2144 -7.64813 12.5021 GPRESSAVG: 46413000 12.4325 -37.3775 -16.8908 -37.4806 21.0259 -8.80652 -14.4512 -8.20971 10.7561 TIMING: 46413000 CPU: 46336.8, 0.00842318/step Wall: 46336.8, 0.00842318/step, 8.39276 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46413000 1781.4177 10397.3753 6900.0723 72.9990 -67816.1258 -586.7142 0.0000 0.0000 21828.1872 -27422.7885 308.4651 -49250.9757 -27256.5000 309.4061 361.1811 379.1804 309599.9174 15.1180 14.7382 LDB: ============= START OF LOAD BALANCING ============== 46339.9 LDB: ============== END OF LOAD BALANCING =============== 46339.9 LDB: =============== DONE WITH MIGRATION ================ 46339.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46340.2 LDB: Largest compute 2942 load 0.039654 is 13.3% of average load 0.299268 LDB: Average compute 0.010243 is 3.4% of average load 0.299268 LDB: TIME 46340.2 LOAD: AVG 0.299268 MAX 0.322535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46340.2 LOAD: AVG 0.299268 MAX 0.322535 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46340.2 LOAD: AVG 0.299268 MAX 0.315574 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46340.2 LDB: =============== DONE WITH MIGRATION ================ 46340.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46413500 162.895 353.154 26.6175 353.154 369.166 335.016 26.6175 335.016 -435.975 GPRESSURE: 46413500 148.146 225.214 -165.972 135.203 371.648 389.143 72.7476 289.944 -299.348 PRESSAVG: 46413500 47.1184 -27.7641 9.97267 -27.7641 -21.3973 -15.4278 9.97267 -15.4278 5.64067 GPRESSAVG: 46413500 45.622 -27.2662 9.60664 -29.4416 -19.181 -14.5301 8.45269 -14.0427 6.4573 TIMING: 46413500 CPU: 46341, 0.0084123/step Wall: 46341, 0.0084123/step, 8.38075 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46413500 1816.6727 10278.9912 6814.4385 84.4966 -67446.2475 -860.9637 0.0000 0.0000 21865.2053 -27447.4069 308.9883 -49312.6122 -27268.1559 309.3597 32.0289 73.4818 310361.2490 10.4539 10.9661 PRESSURE: 46414000 81.0176 -174.528 -10.0163 -174.528 200.621 -118.716 -10.0163 -118.716 683.453 GPRESSURE: 46414000 250.306 -94.5478 283.988 -296.231 351.855 -97.2225 -133.906 -215.882 523.869 PRESSAVG: 46414000 44.9632 10.2006 -18.7488 10.2006 3.21898 -65.3259 -18.7488 -65.3259 3.93896 GPRESSAVG: 46414000 46.3085 10.6419 -16.7622 9.47828 2.84731 -65.4098 -17.9961 -63.7668 2.76758 TIMING: 46414000 CPU: 46345.2, 0.00839716/step Wall: 46345.2, 0.00839716/step, 8.36451 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46414000 1879.9746 10265.7657 6838.4161 97.6600 -67794.6729 -629.2290 0.0000 0.0000 21841.9924 -27500.0930 308.6602 -49342.0854 -27330.8821 308.8198 321.6974 375.3429 309930.3352 17.3737 17.3078 PRESSURE: 46414500 -33.6735 221.421 69.031 221.421 -33.014 -238.75 69.031 -238.75 518.645 GPRESSURE: 46414500 136.729 133.613 81.9885 121.323 17.8729 -360.051 -3.77019 -119.265 404.773 PRESSAVG: 46414500 -59.1677 -23.4334 27.9286 -23.4334 25.8986 -18.4086 27.9286 -18.4086 13.8149 GPRESSAVG: 46414500 -58.8719 -23.4672 26.7367 -24.1968 25.2758 -17.815 27.4929 -16.5186 16.7558 TIMING: 46414500 CPU: 46349.4, 0.00842312/step Wall: 46349.4, 0.00842312/step, 8.38919 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46414500 1818.1481 10265.5226 6826.9125 78.8543 -67936.7731 -530.9034 0.0000 0.0000 21867.3001 -27610.9389 309.0179 -49478.2390 -27439.6404 309.3454 150.6525 186.4581 311750.7580 -6.4847 -5.6134 LDB: ============= START OF LOAD BALANCING ============== 46353.4 LDB: ============== END OF LOAD BALANCING =============== 46353.4 LDB: =============== DONE WITH MIGRATION ================ 46353.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46353.7 LDB: Largest compute 2942 load 0.039080 is 13.2% of average load 0.297094 LDB: Average compute 0.010210 is 3.4% of average load 0.297094 LDB: TIME 46353.7 LOAD: AVG 0.297094 MAX 0.320595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46353.7 LOAD: AVG 0.297094 MAX 0.320595 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46353.7 LOAD: AVG 0.297094 MAX 0.313305 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46353.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46353.7 WRITING COORDINATES TO DCD FILE AT STEP 46415000 WRITING COORDINATES TO RESTART FILE AT STEP 46415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46415000 377.63 4.56894 -20.7946 4.56894 431.037 -271.271 -20.7946 -271.271 227.47 GPRESSURE: 46415000 354.995 6.10595 -120.863 -190.489 621.225 -255.556 99.65 -282.175 156.491 PRESSAVG: 46415000 -7.58384 -22.5679 4.59835 -22.5679 71.8859 -2.38108 4.59835 -2.38108 27.66 GPRESSAVG: 46415000 -6.89024 -23.1352 5.61101 -22.8864 70.5536 -1.85302 4.63183 -3.45975 27.734 TIMING: 46415000 CPU: 46353.7, 0.00859982/step Wall: 46353.7, 0.00859982/step, 8.56399 hours remaining, 3851.804688 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: 46415000 1882.1561 10269.5403 6817.3320 83.6539 -67572.7250 -710.8143 0.0000 0.0000 21790.8133 -27440.0438 307.9370 -49230.8570 -27280.5937 309.1952 345.3793 377.5701 310313.4224 30.6540 30.4658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46415000 PRESSURE: 46415500 50.2252 -198.166 -54.4656 -198.166 -553.007 169.529 -54.4656 169.529 322.439 GPRESSURE: 46415500 -18.3113 -290.233 185.19 -169.496 -446.837 117.522 -179.099 239.863 314.12 PRESSAVG: 46415500 -14.6835 -23.3485 -51.4349 -23.3485 -20.8121 -58.3968 -51.4349 -58.3968 5.71936 GPRESSAVG: 46415500 -15.6392 -22.9399 -52.655 -24.131 -22.4322 -57.522 -51.1362 -59.3753 6.54001 TIMING: 46415500 CPU: 46357.9, 0.00835919/step Wall: 46357.9, 0.00835919/step, 8.3232 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46415500 1853.2470 10383.2281 6838.0251 84.3953 -67653.3430 -739.8143 0.0000 0.0000 22024.1061 -27210.1557 311.2338 -49234.2618 -27035.9922 309.4327 -60.1143 -50.3430 311536.0215 -9.9254 -10.5104 PRESSURE: 46416000 -613.502 247.978 -356.365 247.978 -47.6935 -213.714 -356.365 -213.714 -346.641 GPRESSURE: 46416000 -516.478 244.622 -359.134 227.677 -77.8881 -110.432 -213.749 -290.507 -317.622 PRESSAVG: 46416000 6.10896 -74.0636 14.9889 -74.0636 18.3579 -83.5989 14.9889 -83.5989 29.497 GPRESSAVG: 46416000 6.26514 -74.122 14.3938 -72.1237 17.8216 -84.6802 16.8873 -83.3254 29.7812 TIMING: 46416000 CPU: 46362.1, 0.00834566/step Wall: 46362.1, 0.00834566/step, 8.30857 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46416000 1907.7999 10327.2660 6886.7840 67.4217 -68041.7060 -549.6517 0.0000 0.0000 21991.6739 -27410.4121 310.7754 -49402.0860 -27237.3418 310.2253 -335.9454 -303.9961 310529.4504 17.9880 17.9560 LDB: ============= START OF LOAD BALANCING ============== 46366.8 LDB: ============== END OF LOAD BALANCING =============== 46366.8 LDB: =============== DONE WITH MIGRATION ================ 46366.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46367.2 LDB: Largest compute 1272 load 0.037448 is 12.6% of average load 0.297465 LDB: Average compute 0.010235 is 3.4% of average load 0.297465 LDB: TIME 46367.2 LOAD: AVG 0.297465 MAX 0.324248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46367.2 LOAD: AVG 0.297465 MAX 0.324248 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46367.2 LOAD: AVG 0.297465 MAX 0.313757 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46367.2 LDB: =============== DONE WITH MIGRATION ================ 46367.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46416500 802.44 -33.2722 208.202 -33.2722 -373.34 -224.169 208.202 -224.169 91.0019 GPRESSURE: 46416500 684.267 52.0385 148.505 16.192 -206.613 -215.936 186.402 -353.289 79.3622 PRESSAVG: 46416500 -1.97149 -1.72248 -46.5418 -1.72248 12.4014 24.5635 -46.5418 24.5635 10.779 GPRESSAVG: 46416500 -2.51184 -3.15545 -45.2884 -3.95282 12.1903 26.8504 -45.4108 21.7201 12.6974 TIMING: 46416500 CPU: 46366.3, 0.0084146/step Wall: 46366.3, 0.0084146/step, 8.37604 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46416500 1855.9578 10378.2680 6812.7415 82.0418 -67610.8074 -640.6891 0.0000 0.0000 21947.7417 -27174.7457 310.1546 -49122.4873 -27002.6634 310.5151 173.3673 185.6721 311829.3206 7.0696 7.4586 PRESSURE: 46417000 786.46 -171.687 -49.7813 -171.687 -390.412 89.051 -49.7813 89.051 -126.273 GPRESSURE: 46417000 607.828 -155.141 -124.749 -100.067 -169.507 21.3018 -124.274 132.486 -133.569 PRESSAVG: 46417000 10.7498 25.6977 2.90235 25.6977 -43.9823 -49.93 2.90235 -49.93 -11.849 GPRESSAVG: 46417000 11.0987 21.9068 3.26098 25.4901 -45.7724 -51.5359 3.29969 -47.7865 -12.1423 TIMING: 46417000 CPU: 46370.5, 0.00836532/step Wall: 46370.5, 0.00836532/step, 8.32581 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46417000 1832.9987 10341.5551 6854.2558 95.0979 -67713.0832 -561.8723 0.0000 0.0000 21971.5822 -27179.4659 310.4915 -49151.0481 -27016.9669 310.9031 89.9249 101.5843 311790.0333 -15.0272 -15.6053 PRESSURE: 46417500 -595.064 -201.326 -311.432 -201.326 251.118 -51.3826 -311.432 -51.3826 -361.898 GPRESSURE: 46417500 -470.549 -139.087 -251.491 -158.409 222.243 -101.917 -102.09 -60.4533 -390.142 PRESSAVG: 46417500 19.6782 -53.9034 -24.4849 -53.9034 2.9101 20.2601 -24.4849 20.2601 4.36973 GPRESSAVG: 46417500 19.893 -51.9352 -26.3361 -53.9392 1.18278 20.3467 -25.6102 20.1672 3.25057 TIMING: 46417500 CPU: 46374.7, 0.00837791/step Wall: 46374.7, 0.00837791/step, 8.33718 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46417500 1865.9593 10376.4896 6828.8228 85.2041 -67765.4024 -722.0164 0.0000 0.0000 22043.0829 -27287.8602 311.5019 -49330.9430 -27112.7293 310.2034 -235.2814 -212.8158 310204.6480 8.9860 8.1088 LDB: ============= START OF LOAD BALANCING ============== 46380.3 LDB: ============== END OF LOAD BALANCING =============== 46380.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46380.3 LDB: ============= START OF LOAD BALANCING ============== 46380.6 LDB: Largest compute 300 load 0.036380 is 12.2% of average load 0.297688 LDB: Average compute 0.010227 is 3.4% of average load 0.297688 LDB: TIME 46380.6 LOAD: AVG 0.297688 MAX 0.322394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46380.6 LOAD: AVG 0.297688 MAX 0.322394 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46380.6 LOAD: AVG 0.297688 MAX 0.3138 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46380.6 LDB: =============== DONE WITH MIGRATION ================ 46380.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46418000 537.946 405.369 -148.801 405.369 214.624 129.869 -148.801 129.869 -256.842 GPRESSURE: 46418000 570.534 302.797 -60.4394 132.678 73.3471 14.6803 -265.843 325.279 -117.115 PRESSAVG: 46418000 8.67465 -11.1867 -32.1103 -11.1867 41.9168 -9.78541 -32.1103 -9.78541 19.7017 GPRESSAVG: 46418000 8.12509 -11.4795 -30.1378 -10.7401 41.5434 -9.71441 -33.3378 -6.4276 22.2832 TIMING: 46418000 CPU: 46378.9, 0.0084197/step Wall: 46378.9, 0.00841971/step, 8.37761 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46418000 1848.9057 10289.9337 6858.9773 75.8349 -67989.0586 -678.9772 0.0000 0.0000 22096.6614 -27497.7227 312.2591 -49594.3841 -27326.3197 309.9772 165.2426 175.5889 309983.7191 23.4311 23.9839 PRESSURE: 46418500 -237.838 150.683 70.4323 150.683 180.663 -290.615 70.4323 -290.615 -168.144 GPRESSURE: 46418500 -166.817 175.396 122.8 -11.9614 110.008 -233.546 -150.939 -185.211 -207.351 PRESSAVG: 46418500 -69.2205 20.0511 -3.78356 20.0511 55.7152 -70.0986 -3.78356 -70.0986 -16.5554 GPRESSAVG: 46418500 -69.6114 20.6535 -3.89203 19.8768 55.5031 -69.5821 -5.24328 -69.5774 -16.3018 TIMING: 46418500 CPU: 46383.1, 0.00839295/step Wall: 46383.1, 0.00839295/step, 8.34982 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46418500 1898.1073 10416.8449 6870.6487 81.1008 -67968.8283 -481.8103 0.0000 0.0000 21831.6601 -27352.2768 308.5142 -49183.9369 -27185.9123 309.4079 -75.1061 -88.0532 309818.1979 -10.0202 -10.1367 PRESSURE: 46419000 193.178 347.289 -235.84 347.289 -467.1 -289.02 -235.84 -289.02 -113.466 GPRESSURE: 46419000 69.4679 292.753 -235.49 332.755 -314.908 -230.14 -226.332 -153.02 -87.9241 PRESSAVG: 46419000 -115.604 19.4626 -35.495 19.4626 102.825 -0.0741561 -35.495 -0.0741561 5.51864 GPRESSAVG: 46419000 -113.965 21.3927 -36.6663 17.616 102.199 -1.4831 -35.0137 0.39355 5.58306 TIMING: 46419000 CPU: 46387.3, 0.00838243/step Wall: 46387.3, 0.00838243/step, 8.33819 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46419000 1848.2091 10317.1354 6846.4750 91.0464 -67613.6798 -711.6960 0.0000 0.0000 22065.8733 -27156.6367 311.8240 -49222.5100 -26982.7405 310.2668 -129.1293 -111.1214 312322.8663 -2.4202 -2.0610 PRESSURE: 46419500 -345.041 -144.417 280.365 -144.417 -170.608 146.407 280.365 146.407 -13.8741 GPRESSURE: 46419500 -497.174 78.7599 383.32 -188.216 -6.95779 102.581 327.366 110.997 -37.232 PRESSAVG: 46419500 -83.8341 -45.938 24.3646 -45.938 58.4329 -37.7711 24.3646 -37.7711 10.2236 GPRESSAVG: 46419500 -83.8944 -45.9778 23.345 -42.0343 58.0906 -39.4087 23.4793 -35.6168 9.61981 TIMING: 46419500 CPU: 46391.5, 0.00838655/step Wall: 46391.5, 0.00838655/step, 8.34113 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46419500 1910.5915 10154.3093 6855.0957 82.7098 -67536.5122 -800.8048 0.0000 0.0000 22054.1510 -27280.4598 311.6583 -49334.6107 -27099.0307 310.0742 -176.5077 -180.4546 311650.3650 -5.0592 -5.3947 LDB: ============= START OF LOAD BALANCING ============== 46393.7 LDB: ============== END OF LOAD BALANCING =============== 46393.7 LDB: =============== DONE WITH MIGRATION ================ 46393.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46394 LDB: Largest compute 1114 load 0.041551 is 13.9% of average load 0.297861 LDB: Average compute 0.010217 is 3.4% of average load 0.297861 LDB: TIME 46394 LOAD: AVG 0.297861 MAX 0.324336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46394 LOAD: AVG 0.297861 MAX 0.324336 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46394 LOAD: AVG 0.297861 MAX 0.31408 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46394 LDB: =============== DONE WITH MIGRATION ================ 46394 Info: useSync: 1 useProxySync: 0 PRESSURE: 46420000 245.029 26.2148 157.621 26.2148 293.795 118.542 157.621 118.542 84.7543 GPRESSURE: 46420000 275.71 190.739 121.629 -104.486 394.697 70.1864 76.6114 216.04 5.40602 PRESSAVG: 46420000 -55.1506 0.79144 -7.78568 0.79144 57.3394 -74.828 -7.78568 -74.828 -29.6199 GPRESSAVG: 46420000 -56.3425 1.02929 -6.52241 -0.516397 57.6623 -75.5223 -5.9413 -76.6792 -29.9437 TIMING: 46420000 CPU: 46395.7, 0.00842185/step Wall: 46395.7, 0.00842185/step, 8.37506 hours remaining, 3851.804688 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: 46420000 1891.7247 10294.8607 6879.7746 79.8824 -67630.9134 -632.7517 0.0000 0.0000 22114.0263 -27003.3963 312.5045 -49117.4227 -26830.7113 311.0961 207.8595 225.2711 311720.1304 -9.1437 -9.5413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46420000 WRITING COORDINATES TO DCD FILE AT STEP 46420000 WRITING COORDINATES TO RESTART FILE AT STEP 46420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46420500 223.491 174.541 -104.819 174.541 -125.47 -153.406 -104.819 -153.406 -94.2312 GPRESSURE: 46420500 203.501 25.4966 -36.6977 81.1246 93.3027 32.0983 -297.047 -298.079 -220.163 PRESSAVG: 46420500 -20.4879 -14.5016 19.7895 -14.5016 39.4458 -23.6308 19.7895 -23.6308 -26.7607 GPRESSAVG: 46420500 -19.1686 -13.7733 19.1245 -14.9347 40.1579 -24.0182 17.3278 -22.6424 -27.8349 TIMING: 46420500 CPU: 46399.9, 0.00837845/step Wall: 46399.9, 0.00837845/step, 8.33074 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46420500 1898.1319 10333.0116 6877.1473 84.1751 -67538.0206 -741.0302 0.0000 0.0000 22179.8548 -26906.7300 313.4347 -49086.5848 -26732.5604 312.0313 1.2632 25.5468 311545.5927 -2.6010 -2.2818 PRESSURE: 46421000 133.559 -112.324 26.4237 -112.324 205.356 142.482 26.4237 142.482 570.483 GPRESSURE: 46421000 151.927 -273.512 283.092 -308.839 365.847 110.069 -124.177 232.325 426.765 PRESSAVG: 46421000 13.2263 -83.0063 -2.67495 -83.0063 -5.67251 28.3074 -2.67495 28.3074 -3.47861 GPRESSAVG: 46421000 12.4261 -82.0663 -3.64362 -84.2526 -3.77075 28.6415 -3.96554 28.6789 -3.60534 TIMING: 46421000 CPU: 46404.1, 0.00840878/step Wall: 46404.1, 0.00840878/step, 8.35973 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46421000 1832.8847 10325.3685 6868.6095 75.1991 -67698.0859 -642.7892 0.0000 0.0000 21878.7490 -27360.0644 309.1797 -49238.8134 -27191.5004 310.4847 303.1326 314.8463 310843.9706 1.3584 1.6833 LDB: ============= START OF LOAD BALANCING ============== 46407.1 LDB: ============== END OF LOAD BALANCING =============== 46407.1 LDB: =============== DONE WITH MIGRATION ================ 46407.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46407.5 LDB: Largest compute 2937 load 0.039733 is 13.4% of average load 0.297557 LDB: Average compute 0.010204 is 3.4% of average load 0.297557 LDB: TIME 46407.5 LOAD: AVG 0.297557 MAX 0.327044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46407.5 LOAD: AVG 0.297557 MAX 0.327044 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46407.5 LOAD: AVG 0.297557 MAX 0.313637 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46407.5 LDB: =============== DONE WITH MIGRATION ================ 46407.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46421500 -543.096 -67.9786 471.157 -67.9786 168.069 -91.6992 471.157 -91.6992 169.095 GPRESSURE: 46421500 -440.838 -172.637 506.786 -116.28 245.914 -187.007 305.61 -95.8443 63.0308 PRESSAVG: 46421500 -57.7967 -38.05 -22.7446 -38.05 67.614 12.3008 -22.7446 12.3008 -23.9381 GPRESSAVG: 46421500 -56.3208 -39.7189 -22.8781 -38.1764 66.0884 13.1463 -23.3359 13.2448 -25.4598 TIMING: 46421500 CPU: 46408.3, 0.00839203/step Wall: 46408.3, 0.00839203/step, 8.34191 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46421500 1854.5034 10349.7556 6901.1883 80.1040 -67680.0078 -687.5073 0.0000 0.0000 22065.8429 -27116.1208 311.8236 -49181.9637 -26943.0715 309.9041 -68.6438 -43.9644 311557.7819 -4.7069 -5.2307 PRESSURE: 46422000 -634.061 14.1935 157.94 14.1935 -260.3 359.101 157.94 359.101 -382.721 GPRESSURE: 46422000 -596.328 -81.5421 108.689 5.4102 -272.665 340.886 215.103 167.541 -379.561 PRESSAVG: 46422000 -52.007 -7.97776 70.8776 -7.97776 33.0719 39.1563 70.8776 39.1563 -22.2971 GPRESSAVG: 46422000 -52.3968 -7.72387 70.6221 -5.14904 35.8155 40.329 73.0686 41.9836 -21.4276 TIMING: 46422000 CPU: 46412.4, 0.00837196/step Wall: 46412.4, 0.00837196/step, 8.3208 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46422000 1854.8021 10274.3011 6789.4808 78.5502 -67347.7763 -791.3438 0.0000 0.0000 22067.4537 -27074.5321 311.8463 -49141.9858 -26900.4232 310.9428 -425.6938 -416.1847 312546.8548 -13.7441 -12.6697 PRESSURE: 46422500 -214.867 -149.709 84.0153 -149.709 -353.956 169.756 84.0153 169.756 130.054 GPRESSURE: 46422500 -25.4893 -153.237 13.1057 -74.3743 -432.108 45.108 -0.702992 304.611 39.7352 PRESSAVG: 46422500 48.3695 -21.9603 27.5439 -21.9603 -33.7215 66.4571 27.5439 66.4571 9.98857 GPRESSAVG: 46422500 49.6334 -24.2896 27.2204 -19.7356 -33.7068 65.8209 28.1913 65.6809 8.25863 TIMING: 46422500 CPU: 46416.6, 0.00838856/step Wall: 46416.6, 0.00838856/step, 8.33614 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46422500 1897.5055 10484.0115 6801.7020 79.1167 -67854.7679 -513.6814 0.0000 0.0000 21910.5055 -27195.6081 309.6284 -49106.1137 -27027.3332 310.2804 -146.2565 -139.2872 310274.1946 8.2122 8.0617 LDB: ============= START OF LOAD BALANCING ============== 46420.5 LDB: ============== END OF LOAD BALANCING =============== 46420.5 LDB: =============== DONE WITH MIGRATION ================ 46420.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46420.9 LDB: Largest compute 127 load 0.039919 is 13.4% of average load 0.297192 LDB: Average compute 0.010215 is 3.4% of average load 0.297192 LDB: TIME 46420.9 LOAD: AVG 0.297192 MAX 0.325054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46420.9 LOAD: AVG 0.297192 MAX 0.325054 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46420.9 LOAD: AVG 0.297192 MAX 0.313419 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46420.9 LDB: =============== DONE WITH MIGRATION ================ 46420.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46423000 553.727 26.8617 -111.06 26.8617 78.9304 -133.949 -111.06 -133.949 301.314 GPRESSURE: 46423000 520.432 4.40341 -117.501 115.294 172 -193.872 58.5597 -75.7671 264.544 PRESSAVG: 46423000 -26.2152 6.23669 27.9293 6.23669 47.9108 -39.2683 27.9293 -39.2683 15.2745 GPRESSAVG: 46423000 -26.344 5.449 27.2301 5.23759 47.0893 -40.7527 28.039 -37.7246 15.9908 TIMING: 46423000 CPU: 46420.8, 0.00842415/step Wall: 46420.8, 0.00842415/step, 8.37033 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46423000 1847.6415 10318.2306 6773.2199 85.8380 -67962.5021 -572.4441 0.0000 0.0000 22078.3521 -27431.6641 312.0003 -49510.0162 -27252.7615 310.4790 311.3236 318.9921 309882.4294 12.3234 12.2453 PRESSURE: 46423500 -175.822 -141.756 184.902 -141.756 -706.719 317.531 184.902 317.531 -227.77 GPRESSURE: 46423500 -184.578 -99.6366 67.3132 -163.706 -608.015 427.48 224.687 521.974 -286.298 PRESSAVG: 46423500 -21.8983 -15.6156 -44.1207 -15.6156 -8.8003 15.7738 -44.1207 15.7738 -2.29848 GPRESSAVG: 46423500 -22.112 -15.566 -46.0595 -17.2861 -8.5756 17.4591 -45.5256 16.4347 -4.53806 TIMING: 46423500 CPU: 46425, 0.00833088/step Wall: 46425, 0.00833088/step, 8.2765 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46423500 1947.7523 10297.3833 6826.6859 77.3434 -67900.4186 -701.8403 0.0000 0.0000 21832.8612 -27620.2328 308.5312 -49453.0939 -27447.5485 308.8505 -370.1037 -359.6304 310900.5809 -10.9990 -11.7419 PRESSURE: 46424000 60.4176 -41.7886 -512.539 -41.7886 345.502 -86.4929 -512.539 -86.4929 -784.526 GPRESSURE: 46424000 99.2329 -39.5537 -604.309 -100.858 230.319 -30.8472 -225.403 -94.1867 -643.81 PRESSAVG: 46424000 -73.5494 -13.3593 24.3703 -13.3593 78.4594 33.2904 24.3703 33.2904 -5.00812 GPRESSAVG: 46424000 -74.2016 -13.2716 24.3925 -12.9078 78.5064 34.4561 26.0136 32.545 -5.32395 TIMING: 46424000 CPU: 46429.2, 0.00839053/step Wall: 46429.2, 0.00839053/step, 8.33459 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46424000 1854.0037 10388.5478 6791.2791 71.0737 -68011.8939 -400.8349 0.0000 0.0000 21865.2361 -27442.5884 308.9887 -49307.8245 -27270.6000 307.9857 -126.2023 -104.7527 311455.4684 -0.0327 -0.3397 LDB: ============= START OF LOAD BALANCING ============== 46433.9 LDB: ============== END OF LOAD BALANCING =============== 46433.9 LDB: =============== DONE WITH MIGRATION ================ 46434 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46434.3 LDB: Largest compute 3245 load 0.039042 is 13.1% of average load 0.297193 LDB: Average compute 0.010174 is 3.4% of average load 0.297193 LDB: TIME 46434.3 LOAD: AVG 0.297193 MAX 0.323056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46434.3 LOAD: AVG 0.297193 MAX 0.323056 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46434.3 LOAD: AVG 0.297193 MAX 0.313331 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46434.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46434.3 PRESSURE: 46424500 -519.392 51.0099 520.225 51.0099 -6.8601 -5.40894 520.225 -5.40894 -4.21476 GPRESSURE: 46424500 -537.082 30.4331 504.654 -72.6278 67.6613 71.0906 408.181 -155.198 27.8582 PRESSAVG: 46424500 -15.3088 -38.2746 -33.2767 -38.2746 0.273507 57.3497 -33.2767 57.3497 -39.5482 GPRESSAVG: 46424500 -14.9704 -38.679 -33.7949 -36.197 1.20563 57.9739 -34.3893 58.0767 -38.1748 TIMING: 46424500 CPU: 46433.4, 0.00841489/step Wall: 46433.4, 0.00841489/step, 8.35762 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46424500 1861.1440 10485.2814 6810.5123 78.1536 -67841.4145 -720.2634 0.0000 0.0000 21819.9778 -27506.6088 308.3491 -49326.5866 -27339.4326 309.2318 -176.8223 -147.1876 311527.3079 -18.1945 -17.3132 WRITING COORDINATES TO DCD FILE AT STEP 46425000 WRITING COORDINATES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46425000 -258.94 62.7273 -31.053 62.7273 38.7 -60.2251 -31.053 -60.2251 -366.901 GPRESSURE: 46425000 -269.948 -198.477 55.2455 66.6617 82.7368 -78.6048 -86.0646 98.9273 -281.375 PRESSAVG: 46425000 -92.3712 39.795 10.4624 39.795 71.2975 57.3353 10.4624 57.3353 -26.5287 GPRESSAVG: 46425000 -91.43 39.2394 9.8649 38.1237 68.7966 54.9908 11.4083 59.418 -28.0075 TIMING: 46425000 CPU: 46437.6, 0.00838884/step Wall: 46437.6, 0.00838884/step, 8.33059 hours remaining, 3851.804688 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: 46425000 1847.5946 10367.3482 6820.9649 81.3403 -67989.7831 -503.3383 0.0000 0.0000 21973.4555 -27402.4179 310.5180 -49375.8734 -27244.4243 309.4271 -195.7137 -156.1957 309767.0717 -15.8675 -16.8803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46425000 PRESSURE: 46425500 -380.062 -89.7529 -117.954 -89.7529 -214.256 136.985 -117.954 136.985 -279.896 GPRESSURE: 46425500 -250.21 -102.854 -43.9679 -117.652 -350.307 208.73 -211.861 192.651 -266.622 PRESSAVG: 46425500 -44.0133 79.4516 51.9088 79.4516 60.8115 40.7953 51.9088 40.7953 -8.85478 GPRESSAVG: 46425500 -44.8647 79.16 52.4765 79.5371 63.3084 39.7153 49.3714 41.5556 -7.79119 TIMING: 46425500 CPU: 46441.8, 0.00836483/step Wall: 46441.8, 0.00836483/step, 8.30558 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46425500 1859.2179 10280.7100 6836.9762 94.8795 -67844.3345 -713.9457 0.0000 0.0000 22024.2349 -27462.2617 311.2356 -49486.4966 -27281.8750 309.5832 -291.4044 -289.0466 312157.4172 2.6478 3.5509 LDB: ============= START OF LOAD BALANCING ============== 46447.4 LDB: ============== END OF LOAD BALANCING =============== 46447.4 LDB: =============== DONE WITH MIGRATION ================ 46447.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46447.7 LDB: Largest compute 2937 load 0.036627 is 12.4% of average load 0.296205 LDB: Average compute 0.010163 is 3.4% of average load 0.296205 LDB: TIME 46447.7 LOAD: AVG 0.296205 MAX 0.320738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46447.7 LOAD: AVG 0.296205 MAX 0.320738 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46447.7 LOAD: AVG 0.296205 MAX 0.312264 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46447.7 LDB: =============== DONE WITH MIGRATION ================ 46447.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46426000 181.327 525.483 -144.686 525.483 203.79 145.65 -144.686 145.65 590.215 GPRESSURE: 46426000 290.197 394.81 -142.173 442.132 254.096 -51.5186 -185.655 176.733 469.005 PRESSAVG: 46426000 -116.418 50.2778 -28.76 50.2778 97.2291 54.7367 -28.76 54.7367 -26.5495 GPRESSAVG: 46426000 -115.536 52.1368 -30.3862 48.4486 96.564 54.5542 -25.7045 55.9175 -25.5124 TIMING: 46426000 CPU: 46446, 0.00839587/step Wall: 46446, 0.00839587/step, 8.33524 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46426000 1902.1150 10377.7156 6798.8984 79.4185 -67785.9029 -431.0422 0.0000 0.0000 21792.4632 -27266.3343 307.9603 -49058.7975 -27105.6020 309.9089 325.1108 337.7659 312014.3903 -15.2461 -14.8282 PRESSURE: 46426500 -908.053 45.8822 -500.931 45.8822 -279.963 70.1099 -500.931 70.1099 -454.405 GPRESSURE: 46426500 -761.327 114.946 -477.574 33.4088 -302.914 -33.7449 -545.851 130.556 -511.067 PRESSAVG: 46426500 -99.7808 48.7698 -29.1783 48.7698 113.485 30.3222 -29.1783 30.3222 12.855 GPRESSAVG: 46426500 -98.2956 47.8401 -27.6879 50.1173 113.577 32.3607 -30.6169 28.1724 11.944 TIMING: 46426500 CPU: 46450.2, 0.00832974/step Wall: 46450.2, 0.00832975/step, 8.26843 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46426500 1856.3135 10306.0421 6910.6882 97.4613 -67638.1616 -774.5425 0.0000 0.0000 21845.2247 -27396.9744 308.7059 -49242.1990 -27228.5161 309.7233 -547.4737 -525.1027 312172.8527 8.8530 9.0753 PRESSURE: 46427000 -540.195 -160.366 -60.639 -160.366 -532.255 -81.4392 -60.639 -81.4392 -217.698 GPRESSURE: 46427000 -367.784 -136.627 121.057 -48.5321 -619.648 -62.0758 -53.2883 -161.66 -240.907 PRESSAVG: 46427000 17.4809 63.9541 -12.5834 63.9541 29.1748 31.1514 -12.5834 31.1514 -2.12697 GPRESSAVG: 46427000 16.2749 64.9499 -10.5695 64.8386 27.9464 29.6378 -12.6702 32.5637 -2.6378 TIMING: 46427000 CPU: 46454.3, 0.00837338/step Wall: 46454.3, 0.00837338/step, 8.31058 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46427000 1876.9502 10404.5255 6848.9448 87.8342 -67565.9715 -890.0482 0.0000 0.0000 21994.2101 -27243.5548 310.8113 -49237.7649 -27067.2470 310.8412 -430.0496 -409.4463 311701.7646 14.8429 13.8612 PRESSURE: 46427500 -320.335 40.5285 194.685 40.5285 -21.7054 -103.685 194.685 -103.685 199.546 GPRESSURE: 46427500 -326.965 -105.865 -18.4618 101.042 22.743 20.6131 264.979 -118.425 188.467 PRESSAVG: 46427500 46.5958 53.3132 -34.8993 53.3132 -78.8636 22.5145 -34.8993 22.5145 -7.04137 GPRESSAVG: 46427500 47.1505 53.7087 -35.5663 51.8402 -78.5819 22.4143 -36.4612 26.3641 -7.21689 TIMING: 46427500 CPU: 46458.5, 0.00835907/step Wall: 46458.5, 0.00835907/step, 8.29522 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46427500 1894.2476 10399.0367 6837.3641 92.6250 -68023.0054 -589.9524 0.0000 0.0000 22115.8842 -27273.8002 312.5307 -49389.6844 -27102.8659 309.9522 -47.4981 -38.5847 309672.1043 -13.1031 -12.8828 LDB: ============= START OF LOAD BALANCING ============== 46460.8 LDB: ============== END OF LOAD BALANCING =============== 46460.8 LDB: =============== DONE WITH MIGRATION ================ 46460.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46461.1 LDB: Largest compute 1114 load 0.036879 is 12.4% of average load 0.297912 LDB: Average compute 0.010244 is 3.4% of average load 0.297912 LDB: TIME 46461.1 LOAD: AVG 0.297912 MAX 0.320102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46461.1 LOAD: AVG 0.297912 MAX 0.320102 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46461.1 LOAD: AVG 0.297912 MAX 0.313608 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46461.1 LDB: =============== DONE WITH MIGRATION ================ 46461.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46428000 -231.643 117.075 26.0775 117.075 -134.601 88.9075 26.0775 88.9075 -461.498 GPRESSURE: 46428000 -81.8138 194.049 -30.2071 100.401 -115.8 -81.4245 23.3163 64.3805 -576.245 PRESSAVG: 46428000 37.6308 -7.65043 -12.9751 -7.65043 10.3814 5.77405 -12.9751 5.77405 15.7285 GPRESSAVG: 46428000 37.2051 -7.30269 -13.5283 -5.63083 11.112 7.25707 -16.2509 7.31733 15.3703 TIMING: 46428000 CPU: 46462.7, 0.00839386/step Wall: 46462.7, 0.00839386/step, 8.32858 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46428000 1917.5673 10380.1772 6838.3159 84.4623 -67520.2973 -763.2392 0.0000 0.0000 21864.9518 -27198.0620 308.9847 -49063.0138 -27040.5047 309.9926 -275.9140 -257.9528 310432.0438 21.2469 21.2291 PRESSURE: 46428500 279.754 -142.534 339.758 -142.534 -112.123 -64.6631 339.758 -64.6631 -666.25 GPRESSURE: 46428500 147.3 -35.1546 335.863 -195.066 -171.488 -38.0142 488.194 -153.969 -485.743 PRESSAVG: 46428500 -7.21016 -15.841 -22.7043 -15.841 19.7941 -20.6673 -22.7043 -20.6673 -1.68482 GPRESSAVG: 46428500 -7.23974 -17.643 -21.6334 -16.749 19.4359 -20.0171 -21.2308 -23.3451 -1.84732 TIMING: 46428500 CPU: 46466.9, 0.00836434/step Wall: 46466.9, 0.00836434/step, 8.29812 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46428500 1874.3312 10225.6847 6877.1009 80.8058 -67657.8952 -783.6207 0.0000 0.0000 21898.7773 -27484.8161 309.4627 -49383.5933 -27305.8012 309.6556 -166.2061 -169.9768 310451.5889 3.6330 3.4496 PRESSURE: 46429000 -76.0593 -271.052 -26.5478 -271.052 -198.252 -48.6537 -26.5478 -48.6537 97.535 GPRESSURE: 46429000 -16.9875 -327.186 -46.7533 -434.928 -80.5157 -299.224 80.689 -186.498 -78.6429 PRESSAVG: 46429000 -3.09502 16.7864 -22.654 16.7864 57.1601 -10.7828 -22.654 -10.7828 20.0402 GPRESSAVG: 46429000 -2.68623 16.1956 -24.5587 16.8665 57.7205 -13.5768 -24.4045 -10.6857 18.9789 TIMING: 46429000 CPU: 46471.1, 0.00837295/step Wall: 46471.1, 0.00837295/step, 8.3055 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46429000 1844.1704 10301.7134 6885.4036 88.6398 -67867.8378 -737.1297 0.0000 0.0000 21897.2355 -27587.8048 309.4409 -49485.0403 -27403.7880 308.8493 -58.9254 -58.7154 309623.3559 24.7018 24.6711 LDB: ============= START OF LOAD BALANCING ============== 46474.2 LDB: ============== END OF LOAD BALANCING =============== 46474.2 LDB: =============== DONE WITH MIGRATION ================ 46474.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46474.5 LDB: Largest compute 131 load 0.041316 is 13.9% of average load 0.297701 LDB: Average compute 0.010250 is 3.4% of average load 0.297701 LDB: TIME 46474.5 LOAD: AVG 0.297701 MAX 0.322173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46474.5 LOAD: AVG 0.297701 MAX 0.322173 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46474.5 LOAD: AVG 0.297701 MAX 0.31387 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46474.5 LDB: =============== DONE WITH MIGRATION ================ 46474.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46429500 -490.339 -36.4641 -22.4816 -36.4641 156.19 231.157 -22.4816 231.157 -222.544 GPRESSURE: 46429500 -305.748 -13.4284 -152.466 91.516 103.181 205.245 197.947 237.198 -271.596 PRESSAVG: 46429500 45.1947 -27.6423 30.5635 -27.6423 -64.2797 20.1946 30.5635 20.1946 -19.2178 GPRESSAVG: 46429500 45.1327 -28.8404 29.4484 -26.8596 -63.6681 22.0858 32.6831 17.8479 -21.0653 TIMING: 46429500 CPU: 46475.3, 0.00843712/step Wall: 46475.3, 0.00843713/step, 8.36799 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46429500 1903.8405 10361.6470 6803.7667 78.1816 -67723.8954 -765.1934 0.0000 0.0000 21864.5123 -27477.1406 308.9785 -49341.6529 -27298.1875 309.4007 -185.5644 -158.0544 310555.3581 -12.7676 -13.2002 WRITING COORDINATES TO DCD FILE AT STEP 46430000 WRITING COORDINATES TO RESTART FILE AT STEP 46430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46430000 37.4591 203.472 66.4264 203.472 -249.139 47.0968 66.4264 47.0968 95.2812 GPRESSURE: 46430000 38.272 228.138 115.383 45.4285 -182.088 -93.2582 120.332 -117.28 57.8764 PRESSAVG: 46430000 16.3145 33.1742 -3.67402 33.1742 -16.7246 -44.4297 -3.67402 -44.4297 2.83125 GPRESSAVG: 46430000 16.8772 33.2862 -2.15937 31.3966 -17.058 -44.9912 -1.70967 -45.9657 5.21277 TIMING: 46430000 CPU: 46479.5, 0.00836497/step Wall: 46479.5, 0.00836497/step, 8.29526 hours remaining, 3851.804688 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: 46430000 1808.0999 10340.3592 6878.2147 78.3884 -67692.7571 -773.7791 0.0000 0.0000 21727.9851 -27633.4889 307.0491 -49361.4740 -27462.6792 308.0330 -38.7995 -28.6465 309940.2791 0.8071 1.6774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46430000 PRESSURE: 46430500 -285.364 375.457 333.365 375.457 -32.7717 32.3138 333.365 32.3138 273.233 GPRESSURE: 46430500 -369.12 153.016 286.355 414.401 49.3335 43.198 339.802 -40.4565 314.858 PRESSAVG: 46430500 4.02891 29.1791 1.37213 29.1791 -37.551 -1.16102 1.37213 -1.16102 0.056854 GPRESSAVG: 46430500 4.00813 28.9394 0.85008 29.0369 -38.0573 -0.717421 1.88125 -0.306036 2.00457 TIMING: 46430500 CPU: 46483.7, 0.00836211/step Wall: 46483.7, 0.00836211/step, 8.29126 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46430500 1845.4391 10362.4312 6812.0944 87.7329 -67726.2227 -672.2251 0.0000 0.0000 21765.2408 -27525.5094 307.5756 -49290.7502 -27350.3643 308.2648 -14.9677 -1.6428 309990.8702 -11.1551 -10.6815 LDB: ============= START OF LOAD BALANCING ============== 46487.6 LDB: ============== END OF LOAD BALANCING =============== 46487.6 LDB: =============== DONE WITH MIGRATION ================ 46487.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46487.9 LDB: Largest compute 2959 load 0.040052 is 13.4% of average load 0.299075 LDB: Average compute 0.010287 is 3.4% of average load 0.299075 LDB: TIME 46487.9 LOAD: AVG 0.299075 MAX 0.316648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46487.9 LOAD: AVG 0.299075 MAX 0.316648 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46487.9 LOAD: AVG 0.299075 MAX 0.315174 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46487.9 LDB: =============== DONE WITH MIGRATION ================ 46487.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46431000 -467.478 -432.682 1.7933 -432.682 -722.948 -32.3933 1.7933 -32.3933 -427.705 GPRESSURE: 46431000 -353.892 -403.801 14.5463 -151.277 -763.016 27.0193 85.4434 -99.6224 -563.426 PRESSAVG: 46431000 49.3573 -16.2953 35.6602 -16.2953 13.435 6.20032 35.6602 6.20032 12.0076 GPRESSAVG: 46431000 50.3396 -13.2052 37.4341 -17.4056 12.3846 3.52897 35.7311 6.09717 12.8095 TIMING: 46431000 CPU: 46487.9, 0.00840614/step Wall: 46487.9, 0.00840614/step, 8.33376 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46431000 1856.5845 10351.5015 6792.4955 74.4604 -67903.6867 -746.2165 0.0000 0.0000 21963.2195 -27611.6418 310.3733 -49574.8613 -27440.0912 309.0571 -539.3774 -560.1111 310108.7491 24.9333 25.1779 PRESSURE: 46431500 -92.7207 59.7867 125.411 59.7867 338.875 -561.627 125.411 -561.627 -244.117 GPRESSURE: 46431500 -20.0742 158.392 171.589 58.8198 347.85 -452.579 84.3549 -416.517 -263.293 PRESSAVG: 46431500 62.1566 -41.055 6.10983 -41.055 -59.1926 10.4631 6.10983 10.4631 8.76082 GPRESSAVG: 46431500 59.9361 -43.3276 6.08212 -42.2445 -58.1312 11.3559 7.28071 8.70607 8.97423 TIMING: 46431500 CPU: 46492.1, 0.00839525/step Wall: 46492.1, 0.00839525/step, 8.3218 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46431500 1856.3071 10274.1132 6880.5670 83.3573 -67875.8707 -727.0344 0.0000 0.0000 22001.1165 -27507.4439 310.9089 -49508.5605 -27331.2275 308.3119 0.6791 21.4942 309699.5926 3.9083 3.5930 PRESSURE: 46432000 105.361 -67.4123 98.0897 -67.4123 -7.59679 142.194 98.0897 142.194 -258.58 GPRESSURE: 46432000 79.4715 -156.018 29.1078 -173.435 -2.4732 299.03 25.7149 73.8716 -220.546 PRESSAVG: 46432000 17.8162 32.9437 36.3665 32.9437 -0.391837 44.417 36.3665 44.417 -3.1469 GPRESSAVG: 46432000 19.2159 33.8325 36.8204 34.8799 1.15754 42.5843 36.1041 43.0214 -2.13424 TIMING: 46432000 CPU: 46496.3, 0.00838299/step Wall: 46496.3, 0.00838298/step, 8.30847 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46432000 1868.5419 10383.1123 6908.5062 72.7823 -67855.5263 -737.9190 0.0000 0.0000 21993.8227 -27366.6798 310.8058 -49360.5025 -27194.2656 309.2074 -53.6052 -47.8492 310053.6338 4.7591 6.0797 LDB: ============= START OF LOAD BALANCING ============== 46501 LDB: ============== END OF LOAD BALANCING =============== 46501 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46501 LDB: ============= START OF LOAD BALANCING ============== 46501.3 LDB: Largest compute 138 load 0.040235 is 13.6% of average load 0.296810 LDB: Average compute 0.010221 is 3.4% of average load 0.296810 LDB: TIME 46501.4 LOAD: AVG 0.29681 MAX 0.322404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46501.4 LOAD: AVG 0.29681 MAX 0.322404 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46501.4 LOAD: AVG 0.29681 MAX 0.312306 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46501.4 LDB: =============== DONE WITH MIGRATION ================ 46501.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46432500 -605.626 -145.712 57.2565 -145.712 -271.277 285.279 57.2565 285.279 -339.332 GPRESSURE: 46432500 -574.559 -26.6679 144.219 -185.398 -235.124 250.742 0.803019 177.61 -350.88 PRESSAVG: 46432500 7.20268 15.3214 10.7941 15.3214 33.4607 76.5111 10.7941 76.5111 10.4671 GPRESSAVG: 46432500 6.95089 15.6475 10.0297 12.3262 35.0738 77.1056 9.51719 76.3568 10.887 TIMING: 46432500 CPU: 46500.5, 0.00843999/step Wall: 46500.5, 0.00843999/step, 8.3638 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46432500 1882.1418 10282.7239 6895.3052 83.8010 -67668.8454 -715.2248 0.0000 0.0000 22083.2749 -27156.8235 312.0699 -49240.0983 -26975.5577 310.1529 -405.4116 -386.8540 310335.6385 17.0435 17.6372 PRESSURE: 46433000 -82.9347 182.731 -376.001 182.731 -579.38 76.3052 -376.001 76.3052 69.7929 GPRESSURE: 46433000 -100.4 114.664 -331.352 364.002 -522.809 -2.55067 -413.679 31.7695 23.5037 PRESSAVG: 46433000 16.0873 -27.1438 -52.0494 -27.1438 -5.16716 73.9993 -52.0494 73.9993 11.1575 GPRESSAVG: 46433000 16.1259 -28.43 -52.5523 -26.7643 -7.83816 72.501 -51.9497 74.719 12.7193 TIMING: 46433000 CPU: 46504.7, 0.0084231/step Wall: 46504.7, 0.0084231/step, 8.34588 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46433000 1895.8381 10525.8906 6846.3598 94.4725 -67617.6779 -674.1359 0.0000 0.0000 22156.5506 -26772.7023 313.1054 -48929.2529 -26601.8603 311.6836 -197.5074 -199.9016 311130.0000 7.3592 7.0023 PRESSURE: 46433500 288.334 240.682 227.491 240.682 -596.023 -468.333 227.491 -468.333 574.891 GPRESSURE: 46433500 361.578 70.0731 141.105 276.243 -475.939 -244.389 102.37 -358.708 459.008 PRESSAVG: 46433500 -18.3584 -1.2028 44.1818 -1.2028 -11.6149 36.6693 44.1818 36.6693 11.0734 GPRESSAVG: 46433500 -17.1817 0.387017 42.8101 -0.141676 -11.8796 36.4817 43.9537 38.0021 11.2415 TIMING: 46433500 CPU: 46508.9, 0.00844615/step Wall: 46508.9, 0.00844615/step, 8.36756 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46433500 1887.8876 10545.4604 6873.9884 74.8982 -67533.1294 -830.8444 0.0000 0.0000 21881.1137 -27100.6254 309.2131 -48981.7391 -26939.2647 311.2539 89.0674 114.8823 309727.1065 -6.3000 -5.9399 LDB: ============= START OF LOAD BALANCING ============== 46514.5 LDB: ============== END OF LOAD BALANCING =============== 46514.5 LDB: =============== DONE WITH MIGRATION ================ 46514.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46514.9 LDB: Largest compute 952 load 0.038046 is 12.8% of average load 0.297217 LDB: Average compute 0.010237 is 3.4% of average load 0.297217 LDB: TIME 46514.9 LOAD: AVG 0.297217 MAX 0.320586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46514.9 LOAD: AVG 0.297217 MAX 0.320586 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46514.9 LOAD: AVG 0.297217 MAX 0.313072 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46514.9 LDB: =============== DONE WITH MIGRATION ================ 46514.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46434000 -661.552 243.214 -38.122 243.214 -548.281 16.8105 -38.122 16.8105 -624.217 GPRESSURE: 46434000 -541.847 238.106 -29.1525 101.033 -727.508 93.902 -67.322 96.8229 -535.02 PRESSAVG: 46434000 -19.8354 1.68282 45.1527 1.68282 90.5678 21.6844 45.1527 21.6844 -6.3372 GPRESSAVG: 46434000 -19.268 -0.224209 44.8216 3.07872 89.4849 22.8875 45.1124 21.0081 -7.71102 TIMING: 46434000 CPU: 46513.1, 0.00845966/step Wall: 46513.1, 0.00845966/step, 8.37977 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46434000 1882.6175 10298.6857 6828.0501 83.4489 -67672.3444 -716.6945 0.0000 0.0000 21865.8958 -27430.3409 308.9980 -49296.2367 -27260.7977 310.0621 -611.3500 -601.4585 311064.3307 21.4651 20.8353 PRESSURE: 46434500 -246.93 -69.0851 135.131 -69.0851 -61.5005 84.1742 135.131 84.1742 -407.459 GPRESSURE: 46434500 -253.908 -36.5698 100.275 57.0163 -12.2397 30.9963 216.416 174.801 -460.028 PRESSAVG: 46434500 -7.36918 -21.4369 0.433589 -21.4369 -14.4629 -0.563236 0.433589 -0.563236 3.21339 GPRESSAVG: 46434500 -6.12754 -20.5287 1.3279 -21.5257 -13.6349 -2.46107 -1.63668 -2.22009 5.33207 TIMING: 46434500 CPU: 46517.4, 0.00843559/step Wall: 46517.4, 0.00843559/step, 8.35475 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46434500 1892.6403 10415.2208 6818.1513 71.0022 -67442.1742 -659.5255 0.0000 0.0000 21943.7062 -26960.9789 310.0976 -48904.6851 -26800.5799 309.8267 -238.6300 -242.0586 312248.9474 -6.2062 -4.8101 WRITING COORDINATES TO DCD FILE AT STEP 46435000 WRITING COORDINATES TO RESTART FILE AT STEP 46435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46435000 -886.717 -213.412 -138.45 -213.412 -299.357 310.667 -138.45 310.667 -452.896 GPRESSURE: 46435000 -860.616 77.2272 -150.017 -171.002 -335.264 285.461 -333.865 337.188 -374.11 PRESSAVG: 46435000 -59.6168 -37.5548 -42.3175 -37.5548 61.3089 19.524 -42.3175 19.524 20.1859 GPRESSAVG: 46435000 -56.7485 -36.5988 -42.4099 -36.1808 59.9526 19.9201 -42.7768 21.5657 19.377 TIMING: 46435000 CPU: 46521.5, 0.00837688/step Wall: 46521.5, 0.00837688/step, 8.29543 hours remaining, 3851.804688 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: 46435000 1869.5977 10418.3587 6837.1482 77.8660 -67644.6857 -809.5740 0.0000 0.0000 22089.5671 -27161.7218 312.1588 -49251.2889 -26976.1790 311.7837 -546.3232 -523.3298 310658.5908 7.2927 7.5270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46435000 PRESSURE: 46435500 455.203 112.764 -316.701 112.764 42.9898 167.735 -316.701 167.735 581.972 GPRESSURE: 46435500 356.287 -95.9284 -277.423 167.612 121.756 161.226 -114.511 146.195 680.275 PRESSAVG: 46435500 -69.7025 10.5969 -63.782 10.5969 70.6415 23.1731 -63.782 23.1731 -14.0287 GPRESSAVG: 46435500 -69.4385 8.29412 -65.2045 9.65099 68.0023 22.2621 -63.158 23.7807 -13.038 TIMING: 46435500 CPU: 46525.7, 0.00839446/step Wall: 46525.7, 0.00839445/step, 8.31168 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46435500 1831.5411 10373.6997 6821.7700 81.2450 -67758.6689 -664.1268 0.0000 0.0000 22176.9486 -27137.5913 313.3937 -49314.5399 -26964.2538 311.4474 360.0548 386.1063 309513.3176 -4.3632 -4.8247 LDB: ============= START OF LOAD BALANCING ============== 46528 LDB: ============== END OF LOAD BALANCING =============== 46528 LDB: =============== DONE WITH MIGRATION ================ 46528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46528.3 LDB: Largest compute 1114 load 0.039501 is 13.3% of average load 0.297801 LDB: Average compute 0.010241 is 3.4% of average load 0.297801 LDB: TIME 46528.3 LOAD: AVG 0.297801 MAX 0.323994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46528.3 LOAD: AVG 0.297801 MAX 0.323994 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46528.3 LOAD: AVG 0.297801 MAX 0.314064 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46528.3 LDB: =============== DONE WITH MIGRATION ================ 46528.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46436000 81.5236 -415.876 329.932 -415.876 454.957 28.2054 329.932 28.2054 -117.314 GPRESSURE: 46436000 42.3786 -359.93 486.795 -286.213 432.091 104.533 400.33 153.334 -28.7027 PRESSAVG: 46436000 20.8103 -24.8088 -103.847 -24.8088 10.1592 1.21868 -103.847 1.21868 -11.4761 GPRESSAVG: 46436000 18.7367 -23.6764 -102.435 -24.806 11.2215 2.60255 -102.911 1.34825 -12.0615 TIMING: 46436000 CPU: 46529.9, 0.00837901/step Wall: 46529.9, 0.00837901/step, 8.29522 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46436000 1882.3585 10437.0536 6827.0460 88.5330 -67759.0919 -540.3038 0.0000 0.0000 21749.9293 -27314.4754 307.3592 -49064.4047 -27156.3930 310.6433 139.7222 148.5891 310990.8303 6.4978 5.9655 PRESSURE: 46436500 -394.434 -171.936 -24.6096 -171.936 -125.463 266.99 -24.6096 266.99 -307.948 GPRESSURE: 46436500 -285.282 -125.488 190.298 -212.952 -238.529 199.589 -10.9499 -73.5411 -274.31 PRESSAVG: 46436500 -48.862 -44.6522 -16.4156 -44.6522 63.5537 16.4238 -16.4156 16.4238 -13.8769 GPRESSAVG: 46436500 -46.8346 -44.2164 -15.8571 -46.8238 61.5502 14.0391 -15.1419 17.172 -15.3155 TIMING: 46436500 CPU: 46534.1, 0.00840267/step Wall: 46534.1, 0.00840267/step, 8.31747 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46436500 1911.7873 10336.3119 6782.4013 80.1146 -67613.0057 -721.2501 0.0000 0.0000 21748.0049 -27475.6358 307.3320 -49223.6408 -27307.3923 308.7322 -275.9481 -266.0401 312237.4163 0.2716 -0.2000 PRESSURE: 46437000 -146.482 219.662 104.405 219.662 -478.151 63.7826 104.405 63.7826 55.1839 GPRESSURE: 46437000 -130.31 303.245 16.851 177.746 -403.098 69.3054 304.593 100.219 24.9131 PRESSAVG: 46437000 -16.0112 -47.8697 -58.487 -47.8697 19.488 25.8833 -58.487 25.8833 10.1607 GPRESSAVG: 46437000 -15.878 -48.145 -59.1548 -48.1872 17.7738 26.3112 -58.8702 25.8105 11.9121 TIMING: 46437000 CPU: 46538.4, 0.00845082/step Wall: 46538.4, 0.00845082/step, 8.36396 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46437000 1848.1905 10393.6437 6808.5923 84.9378 -67763.7012 -673.5917 0.0000 0.0000 21802.4220 -27499.5067 308.1010 -49301.9287 -27332.3432 307.9531 -189.8163 -169.4983 310313.1066 4.5458 4.6026 LDB: ============= START OF LOAD BALANCING ============== 46541.4 LDB: ============== END OF LOAD BALANCING =============== 46541.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46541.4 LDB: ============= START OF LOAD BALANCING ============== 46541.8 LDB: Largest compute 1114 load 0.041563 is 14.0% of average load 0.297887 LDB: Average compute 0.010248 is 3.4% of average load 0.297887 LDB: TIME 46541.8 LOAD: AVG 0.297887 MAX 0.321519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46541.8 LOAD: AVG 0.297887 MAX 0.321519 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46541.8 LOAD: AVG 0.297887 MAX 0.314206 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46541.8 LDB: =============== DONE WITH MIGRATION ================ 46541.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46437500 -202.286 -77.2274 129.82 -77.2274 -158.323 -150.141 129.82 -150.141 375.214 GPRESSURE: 46437500 -112.231 -52.9855 332.318 -39.2989 -12.9714 -154.56 60.3559 -204.233 197.871 PRESSAVG: 46437500 5.88755 -6.40925 12.1106 -6.40925 39.3596 -13.3527 12.1106 -13.3527 -4.11613 GPRESSAVG: 46437500 6.35864 -5.77263 13.1007 -4.16084 40.1249 -12.4943 9.27823 -14.3683 -3.4981 TIMING: 46437500 CPU: 46542.6, 0.00845559/step Wall: 46542.6, 0.0084556/step, 8.36752 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46437500 1868.3603 10376.0723 6854.5459 83.7898 -68058.1089 -510.7210 0.0000 0.0000 21924.6829 -27461.3789 309.8288 -49386.0617 -27287.4381 308.9592 4.8683 24.2228 309652.8446 13.7103 14.3285 PRESSURE: 46438000 -302.662 -514.815 -28.4632 -514.815 509.193 196.823 -28.4632 196.823 -154.461 GPRESSURE: 46438000 -253.403 -392.985 -8.66698 -397.489 420.18 290.028 -45.7736 176.691 -101.931 PRESSAVG: 46438000 -78.0433 -76.5682 21.7948 -76.5682 72.7195 16.1747 21.7948 16.1747 -17.1665 GPRESSAVG: 46438000 -78.8274 -72.6153 22.9689 -78.3358 72.4504 14.9143 19.0553 18.6558 -16.6958 TIMING: 46438000 CPU: 46546.8, 0.0084503/step Wall: 46546.8, 0.0084503/step, 8.3611 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46438000 1893.1419 10405.8756 6836.7954 82.7524 -68025.9505 -596.6565 0.0000 0.0000 21999.3442 -27404.6975 310.8838 -49404.0417 -27237.5539 309.1753 17.3569 21.6153 310223.3021 -7.4968 -7.6910 PRESSURE: 46438500 79.7282 134.197 135.262 134.197 232.446 30.5571 135.262 30.5571 -346.319 GPRESSURE: 46438500 150.677 146.427 134.008 95.0256 221.03 -35.3555 215.816 -15.9989 -393.124 PRESSAVG: 46438500 4.05063 2.49752 64.2083 2.49752 42.7522 8.69165 64.2083 8.69165 37.5351 GPRESSAVG: 46438500 2.53391 2.17813 65.6503 0.990926 43.6213 9.97029 66.1932 8.3959 35.9098 TIMING: 46438500 CPU: 46551, 0.00839581/step Wall: 46551, 0.00839581/step, 8.30602 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46438500 1832.0267 10366.1052 6789.4188 75.4243 -68368.2312 -246.2031 0.0000 0.0000 21940.3109 -27611.1483 310.0496 -49551.4592 -27437.2173 310.3399 -11.3816 -7.1390 309773.5076 28.1126 27.3550 LDB: ============= START OF LOAD BALANCING ============== 46554.9 LDB: ============== END OF LOAD BALANCING =============== 46554.9 LDB: =============== DONE WITH MIGRATION ================ 46554.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46555.3 LDB: Largest compute 1114 load 0.039736 is 13.4% of average load 0.296831 LDB: Average compute 0.010226 is 3.4% of average load 0.296831 LDB: TIME 46555.3 LOAD: AVG 0.296831 MAX 0.323364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46555.3 LOAD: AVG 0.296831 MAX 0.323364 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46555.3 LOAD: AVG 0.296831 MAX 0.312671 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46555.3 LDB: =============== DONE WITH MIGRATION ================ 46555.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46439000 1.04514 -113.534 -23.118 -113.534 -135.847 72.5082 -23.118 72.5082 9.85113 GPRESSURE: 46439000 25.1023 -145.022 14.7941 -161.507 -49.1411 300.22 -135.339 149.032 -54.7059 PRESSAVG: 46439000 -57.5718 -28.391 -96.6036 -28.391 63.9579 62.9625 -96.6036 62.9625 -6.79501 GPRESSAVG: 46439000 -57.2556 -30.537 -98.2931 -26.5421 63.5503 63.591 -94.1086 62.4866 -7.00866 TIMING: 46439000 CPU: 46555.2, 0.00841958/step Wall: 46555.2, 0.00841957/step, 8.32836 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46439000 1850.5756 10296.0032 6821.0773 101.5335 -67954.7104 -581.5130 0.0000 0.0000 21874.4443 -27592.5896 309.1188 -49467.0339 -27419.3508 308.7887 -41.6502 -26.2482 309187.6653 -0.1363 -0.2380 PRESSURE: 46439500 -516.335 -53.9674 489.133 -53.9674 -414.125 230.196 489.133 230.196 144.62 GPRESSURE: 46439500 -554.724 -16.1286 474.411 148.205 -237.028 271.993 399.457 216.434 89.1821 PRESSAVG: 46439500 -8.75737 0.505376 -6.48218 0.505376 33.1633 -31.7488 -6.48218 -31.7488 19.9835 GPRESSAVG: 46439500 -10.262 1.23168 -5.96348 1.78045 32.6035 -32.5875 -5.92598 -31.3854 19.8007 TIMING: 46439500 CPU: 46559.4, 0.00834598/step Wall: 46559.4, 0.00834598/step, 8.25441 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46439500 1857.6850 10323.7039 6775.6686 89.4983 -67706.4306 -764.7479 0.0000 0.0000 21823.0893 -27601.5332 308.3931 -49424.6226 -27428.0210 308.4740 -261.9468 -234.1897 309760.7158 14.7965 14.0474 PRESSURE: 46440000 -41.1596 96.0428 -102.077 96.0428 -493.755 214.026 -102.077 214.026 -620.157 GPRESSURE: 46440000 -100.64 158.087 -282.661 66.7537 -324.499 309.092 -258.517 31.8916 -696.122 PRESSAVG: 46440000 -4.77791 -59.848 -6.11834 -59.848 -3.60777 34.9962 -6.11834 34.9962 -17.4148 GPRESSAVG: 46440000 -5.21276 -59.6353 -6.39348 -58.1401 -4.84886 34.068 -6.10717 35.2169 -15.4177 TIMING: 46440000 CPU: 46563.6, 0.00836336/step Wall: 46563.6, 0.00836336/step, 8.27043 hours remaining, 3851.804688 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: 46440000 1864.7980 10444.0112 6813.6646 81.4257 -67839.4760 -718.5732 0.0000 0.0000 22011.0881 -27343.0616 311.0498 -49354.1497 -27164.4772 309.3016 -385.0238 -373.7539 310704.5399 -8.6001 -8.4931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46440000 WRITING COORDINATES TO DCD FILE AT STEP 46440000 WRITING COORDINATES TO RESTART FILE AT STEP 46440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46568.3 LDB: ============== END OF LOAD BALANCING =============== 46568.3 LDB: =============== DONE WITH MIGRATION ================ 46568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46568.7 LDB: Largest compute 2959 load 0.037393 is 12.6% of average load 0.296727 LDB: Average compute 0.010173 is 3.4% of average load 0.296727 LDB: TIME 46568.7 LOAD: AVG 0.296727 MAX 0.318059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46568.7 LOAD: AVG 0.296727 MAX 0.318059 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46568.7 LOAD: AVG 0.296727 MAX 0.312924 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46568.7 LDB: =============== DONE WITH MIGRATION ================ 46568.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46440500 -163.025 145.758 -300.516 145.758 -189.747 195.246 -300.516 195.246 -24.4064 GPRESSURE: 46440500 -188.073 -40.6087 -318.147 154.646 -151.24 204.589 -406.779 -143.674 -74.4077 PRESSAVG: 46440500 12.6843 2.65655 12.7476 2.65655 -54.4333 60.4289 12.7476 60.4289 39.955 GPRESSAVG: 46440500 15.4753 1.83566 14.3081 2.51115 -54.9341 60.4693 13.0653 60.3368 38.1949 TIMING: 46440500 CPU: 46567.8, 0.00842236/step Wall: 46567.8, 0.00842236/step, 8.32761 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46440500 1841.2585 10467.2151 6816.1065 71.7187 -67686.2794 -748.7672 0.0000 0.0000 21959.6387 -27279.1091 310.3227 -49238.7478 -27108.0178 310.1042 -125.7261 -137.9068 310589.5862 -0.5980 -0.4213 PRESSURE: 46441000 -379.719 -36.2681 173.228 -36.2681 451.214 290.853 173.228 290.853 321.511 GPRESSURE: 46441000 -263.757 -64.4284 182.563 63.3019 472.06 151.494 102.578 231.478 203.093 PRESSAVG: 46441000 -3.41493 8.6451 -51.0111 8.6451 -37.2663 -45.1167 -51.0111 -45.1167 13.1824 GPRESSAVG: 46441000 -3.77226 9.57137 -52.0293 8.2831 -38.8304 -44.7887 -53.3624 -42.92 13.4857 TIMING: 46441000 CPU: 46572, 0.00834685/step Wall: 46572, 0.00834686/step, 8.25179 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46441000 1847.0226 10440.4683 6889.4909 86.3354 -67752.5570 -671.9445 0.0000 0.0000 21882.9285 -27278.2558 309.2387 -49161.1843 -27109.2332 310.0492 131.0020 137.1320 311526.2234 -9.1663 -9.7057 PRESSURE: 46441500 480.112 354.708 -316.679 354.708 -331.174 -330.75 -316.679 -330.75 296.833 GPRESSURE: 46441500 428.345 265.705 -162.894 207.87 -254.063 -248.524 -210.766 -66.3142 311.956 PRESSAVG: 46441500 36.39 -33.2286 31.2976 -33.2286 10.9807 -39.6005 31.2976 -39.6005 17.9419 GPRESSAVG: 46441500 37.056 -30.9949 32.5705 -35.258 11.4947 -38.7299 30.7011 -42.3812 18.5403 TIMING: 46441500 CPU: 46576.1, 0.00834343/step Wall: 46576.1, 0.00834343/step, 8.24725 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46441500 1824.3604 10352.3822 6794.4063 81.7980 -67977.3746 -489.5078 0.0000 0.0000 22056.3546 -27357.5809 311.6895 -49413.9355 -27183.5924 310.0720 148.5905 162.0795 311733.7772 21.7709 22.3637 LDB: ============= START OF LOAD BALANCING ============== 46581.7 LDB: ============== END OF LOAD BALANCING =============== 46581.7 LDB: =============== DONE WITH MIGRATION ================ 46581.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46582.1 LDB: Largest compute 832 load 0.039256 is 13.2% of average load 0.297371 LDB: Average compute 0.010203 is 3.4% of average load 0.297371 LDB: TIME 46582.1 LOAD: AVG 0.297371 MAX 0.322689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46582.1 LOAD: AVG 0.297371 MAX 0.322689 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46582.1 LOAD: AVG 0.297371 MAX 0.313346 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46582.1 LDB: =============== DONE WITH MIGRATION ================ 46582.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46442000 43.5361 -482.985 -216.435 -482.985 -338.977 279.835 -216.435 279.835 -84.029 GPRESSURE: 46442000 -148.57 -400.383 -225.565 -371.844 -323.057 381.419 -190.801 127.688 75.5614 PRESSAVG: 46442000 79.2303 -32.5475 12.7609 -32.5475 -38.4429 -10.3211 12.7609 -10.3211 22.7142 GPRESSAVG: 46442000 80.9645 -34.4285 11.5074 -28.9682 -38.2388 -9.22422 12.6197 -10.0186 23.056 TIMING: 46442000 CPU: 46580.3, 0.00842189/step Wall: 46580.3, 0.00842189/step, 8.32363 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46442000 1863.0634 10418.7447 6828.5095 79.3650 -67658.9791 -628.7098 0.0000 0.0000 21864.2211 -27233.7853 308.9743 -49098.0063 -27067.2916 310.8125 -126.4899 -132.0219 311639.5059 21.1672 21.9272 PRESSURE: 46442500 280.72 193.417 43.5215 193.417 -248.159 -105.885 43.5215 -105.885 622.576 GPRESSURE: 46442500 30.5592 176.317 -115.421 174.792 58.6679 -257.782 170.511 -274.473 619.988 PRESSAVG: 46442500 68.904 34.4677 -30.21 34.4677 -68.982 51.9196 -30.21 51.9196 -28.0441 GPRESSAVG: 46442500 67.4208 34.8768 -31.6086 32.8638 -69.0438 51.7409 -30.5908 50.8012 -28.7348 TIMING: 46442500 CPU: 46584.5, 0.00834031/step Wall: 46584.5, 0.00834031/step, 8.24185 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46442500 1827.4388 10370.6438 6837.6817 85.7800 -67949.5250 -472.8732 0.0000 0.0000 22196.9491 -27103.9049 313.6763 -49300.8539 -26937.7545 311.2935 218.3790 236.4049 311442.1008 -9.3740 -10.1193 PRESSURE: 46443000 243.322 -135.63 141.689 -135.63 -329.298 -167.085 141.689 -167.085 141.991 GPRESSURE: 46443000 127.296 107.339 147.938 -93.124 -317.618 -237.418 -24.2171 -232.025 219.89 PRESSAVG: 46443000 -27.6104 81.9164 -49.6258 81.9164 76.5276 -22.2477 -49.6258 -22.2477 -33.2999 GPRESSAVG: 46443000 -26.2794 81.5248 -50.3172 82.1708 76.6539 -22.4773 -49.6936 -22.2686 -33.7471 TIMING: 46443000 CPU: 46588.7, 0.00841361/step Wall: 46588.7, 0.00841361/step, 8.31311 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46443000 1819.6457 10429.8367 6804.8044 102.1981 -67806.8622 -605.5631 0.0000 0.0000 21913.3505 -27342.5899 309.6686 -49255.9404 -27173.3261 310.4954 18.6719 9.8560 310794.4891 5.2057 5.5425 PRESSURE: 46443500 11.038 314.252 -260.021 314.252 -17.9303 -349.175 -260.021 -349.175 -140.924 GPRESSURE: 46443500 40.3368 134.627 -228.858 374.29 -30.185 -309.98 -98.4003 -227.585 -143.574 PRESSAVG: 46443500 -26.9605 -20.7666 2.9433 -20.7666 -10.1841 8.84589 2.9433 8.84589 -31.6111 GPRESSAVG: 46443500 -25.4455 -20.1446 1.75814 -22.9515 -9.52943 6.5979 2.53399 9.22037 -33.1762 TIMING: 46443500 CPU: 46592.9, 0.00837852/step Wall: 46592.9, 0.00837852/step, 8.27728 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46443500 1851.2003 10302.3007 6814.5207 74.3218 -67885.7623 -677.4457 0.0000 0.0000 22062.5098 -27458.3547 311.7765 -49520.8645 -27288.6624 309.8808 -49.2720 -44.4741 310415.7134 -22.9185 -22.7170 LDB: ============= START OF LOAD BALANCING ============== 46595.1 LDB: ============== END OF LOAD BALANCING =============== 46595.1 LDB: =============== DONE WITH MIGRATION ================ 46595.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46595.5 LDB: Largest compute 1114 load 0.038204 is 12.8% of average load 0.297385 LDB: Average compute 0.010229 is 3.4% of average load 0.297385 LDB: TIME 46595.5 LOAD: AVG 0.297385 MAX 0.324822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46595.5 LOAD: AVG 0.297385 MAX 0.324822 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46595.5 LOAD: AVG 0.297385 MAX 0.31354 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46595.5 LDB: =============== DONE WITH MIGRATION ================ 46595.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46444000 -211.663 -233.082 64.2604 -233.082 63.1106 -274.967 64.2604 -274.967 -280.495 GPRESSURE: 46444000 -102.065 6.84099 41.612 -197.375 51.686 -395.262 193.976 -155.854 -260.405 PRESSAVG: 46444000 30.6148 -17.6336 23.4898 -17.6336 -17.1461 -0.84151 23.4898 -0.841509 11.8852 GPRESSAVG: 46444000 31.2472 -19.2788 26.4256 -15.4566 -17.5827 2.0748 23.9962 -0.183999 12.5904 TIMING: 46444000 CPU: 46597.1, 0.00838355/step Wall: 46597.1, 0.00838354/step, 8.28108 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46444000 1871.2120 10294.3257 6861.8679 69.2789 -67766.8201 -619.6115 0.0000 0.0000 22051.4190 -27238.3281 311.6197 -49289.7472 -27058.6817 310.1473 -143.0160 -103.5946 311461.0712 8.4513 8.7516 PRESSURE: 46444500 289.41 -1.93109 53.4234 -1.93109 224.603 99.8406 53.4234 99.8406 -185.466 GPRESSURE: 46444500 273.304 42.6324 -70.1467 -75.7076 237.727 -91.0404 -158.582 -26.7305 -159.998 PRESSAVG: 46444500 -1.78011 -61.9467 -22.4909 -61.9467 16.9453 17.8161 -22.4909 17.8161 -33.1731 GPRESSAVG: 46444500 -2.94335 -59.9389 -25.8727 -62.937 15.4526 19.559 -24.0964 14.7999 -33.8875 TIMING: 46444500 CPU: 46601.3, 0.00835257/step Wall: 46601.3, 0.00835257/step, 8.24932 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46444500 1844.6370 10292.7231 6822.8844 82.8721 -67806.6857 -630.0647 0.0000 0.0000 22028.1302 -27365.5036 311.2906 -49393.6338 -27199.2147 309.6975 109.5157 117.0111 311190.2459 -6.0026 -7.1261 WRITING COORDINATES TO DCD FILE AT STEP 46445000 WRITING COORDINATES TO RESTART FILE AT STEP 46445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46445000 179.706 262.155 -178.207 262.155 455.778 -68.9546 -178.207 -68.9546 -159.161 GPRESSURE: 46445000 306.218 212.703 -155.506 417.712 384.952 -2.08395 -462.924 15.5781 -164.62 PRESSAVG: 46445000 -26.5041 -4.04248 -0.110941 -4.04248 35.0104 -2.03185 -0.110941 -2.03185 -22.4243 GPRESSAVG: 46445000 -27.6386 -2.75743 0.55374 -5.89691 33.7675 -1.19693 0.159706 -2.49722 -22.4944 TIMING: 46445000 CPU: 46605.5, 0.00842597/step Wall: 46605.5, 0.00842597/step, 8.32065 hours remaining, 3851.804688 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: 46445000 1862.7054 10391.9983 6804.2263 75.3892 -67770.6786 -680.1550 0.0000 0.0000 21982.0806 -27334.4338 310.6399 -49316.5144 -27157.7473 309.3803 158.7747 175.5168 311109.7291 -4.6393 -5.4552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46445000 LDB: ============= START OF LOAD BALANCING ============== 46608.6 LDB: ============== END OF LOAD BALANCING =============== 46608.6 LDB: =============== DONE WITH MIGRATION ================ 46608.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46609 LDB: Largest compute 2950 load 0.039257 is 13.2% of average load 0.296588 LDB: Average compute 0.010220 is 3.4% of average load 0.296588 LDB: TIME 46609 LOAD: AVG 0.296588 MAX 0.322066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46609 LOAD: AVG 0.296588 MAX 0.322066 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46609 LOAD: AVG 0.296588 MAX 0.312793 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46609 LDB: =============== DONE WITH MIGRATION ================ 46609 Info: useSync: 1 useProxySync: 0 PRESSURE: 46445500 -214.239 242.771 -163.028 242.771 -33.7734 -30.72 -163.028 -30.72 127.017 GPRESSURE: 46445500 -206.519 9.5173 -142.758 191.651 43.3893 -198.875 -310.841 -80.1444 139.902 PRESSAVG: 46445500 -24.8076 -11.8009 2.54715 -11.8009 -13.0028 -13.9675 2.54715 -13.9675 -49.0707 GPRESSAVG: 46445500 -23.1339 -11.3506 2.36063 -12.3327 -11.2333 -12.5051 2.03048 -13.6237 -47.2907 TIMING: 46445500 CPU: 46609.7, 0.00850669/step Wall: 46609.7, 0.00850669/step, 8.39918 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46445500 1862.7965 10337.7397 6844.2990 76.7563 -67943.6255 -541.9145 0.0000 0.0000 21863.3105 -27500.6380 308.9615 -49363.9485 -27330.9645 309.5115 -40.3319 -7.7425 312176.6871 -28.9604 -27.2193 PRESSURE: 46446000 337.386 -219.345 42.4544 -219.345 12.3953 278.477 42.4544 278.477 586.136 GPRESSURE: 46446000 440.272 -79.1668 -180.736 -277.22 15.2973 345.246 13.1374 241.692 471.912 PRESSAVG: 46446000 -32.2961 -27.0588 28.2313 -27.0588 8.31907 -50.5265 28.2313 -50.5265 15.8807 GPRESSAVG: 46446000 -31.9723 -25.363 28.5204 -29.2052 7.18379 -51.1763 28.7766 -51.2737 15.9027 TIMING: 46446000 CPU: 46613.9, 0.00836939/step Wall: 46613.9, 0.00836939/step, 8.26244 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46446000 1903.2543 10383.6234 6843.8637 71.7329 -67902.1645 -548.5714 0.0000 0.0000 21933.5386 -27314.7229 309.9539 -49248.2616 -27145.4408 310.1942 311.9725 309.1605 310552.7022 -2.6988 -2.9619 PRESSURE: 46446500 -231.472 73.3324 -369.854 73.3324 87.9047 -141.91 -369.854 -141.91 -558.138 GPRESSURE: 46446500 -260.623 37.4888 -227.841 -54.2533 81.7286 -185.519 -500.43 -164.562 -470.862 PRESSAVG: 46446500 30.37 -26.8619 30.2847 -26.8619 16.3036 -62.6945 30.2847 -62.6945 -20.0518 GPRESSAVG: 46446500 28.1628 -26.8645 30.9856 -28.6533 16.8461 -61.7001 30.6339 -62.4948 -18.9579 TIMING: 46446500 CPU: 46618.1, 0.00841908/step Wall: 46618.1, 0.00841908/step, 8.31033 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46446500 1920.5471 10413.3421 6792.0111 82.9911 -68102.5463 -541.5657 0.0000 0.0000 22042.4192 -27392.8014 311.4926 -49435.2206 -27216.1655 310.7394 -233.9015 -216.5854 310337.2023 8.8739 8.6837 LDB: ============= START OF LOAD BALANCING ============== 46622.1 LDB: ============== END OF LOAD BALANCING =============== 46622.1 LDB: =============== DONE WITH MIGRATION ================ 46622.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46622.4 LDB: Largest compute 952 load 0.038346 is 12.9% of average load 0.296560 LDB: Average compute 0.010178 is 3.4% of average load 0.296560 LDB: TIME 46622.4 LOAD: AVG 0.29656 MAX 0.321071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46622.4 LOAD: AVG 0.29656 MAX 0.321071 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46622.4 LOAD: AVG 0.29656 MAX 0.312227 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46622.4 LDB: =============== DONE WITH MIGRATION ================ 46622.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46447000 -16.8525 -19.4334 79.5024 -19.4334 309.392 -50.5926 79.5024 -50.5926 156.381 GPRESSURE: 46447000 89.5554 -139.544 238.352 39.8396 214.955 46.5789 55.6483 142.596 236.711 PRESSAVG: 46447000 -19.9823 -10.0664 5.78949 -10.0664 -22.5446 4.32541 5.78949 4.32541 45.853 GPRESSAVG: 46447000 -19.1089 -9.17123 5.96777 -9.5907 -22.5108 4.24449 7.39191 7.40601 45.4589 TIMING: 46447000 CPU: 46622.3, 0.00839378/step Wall: 46622.3, 0.00839378/step, 8.28419 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46447000 1838.3584 10407.2603 6785.0217 98.8903 -67972.4848 -538.6779 0.0000 0.0000 21892.5883 -27489.0438 309.3752 -49381.6320 -27320.8544 308.6087 149.6401 180.4070 311220.2218 1.1087 1.2797 PRESSURE: 46447500 56.1098 -330.525 328.029 -330.525 -99.4877 181.431 328.029 181.431 -35.4826 GPRESSURE: 46447500 183.282 -271.753 196.117 -248.225 -113.365 141.368 129.74 178.517 -101.345 PRESSAVG: 46447500 13.8214 -22.3721 35.5583 -22.3721 37.3232 -4.85688 35.5583 -4.85688 -10.4749 GPRESSAVG: 46447500 13.6317 -21.2779 37.1222 -20.3268 36.2985 -4.664 34.7677 -5.36337 -10.5559 TIMING: 46447500 CPU: 46626.5, 0.00836533/step Wall: 46626.5, 0.00836533/step, 8.25495 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46447500 1907.2415 10395.3272 6795.7466 78.9657 -67724.6482 -563.8622 0.0000 0.0000 22101.3209 -27009.9085 312.3249 -49111.2294 -26843.7862 310.5407 -26.2868 -10.4759 311396.2793 13.5566 13.1248 PRESSURE: 46448000 -888.461 227.18 185.491 227.18 -615.256 -313.321 185.491 -313.321 412.908 GPRESSURE: 46448000 -898.974 115.828 261.243 137.891 -496.323 -218.513 115.243 -219.521 363.488 PRESSAVG: 46448000 37.9898 -36.6093 49.9242 -36.6093 29.0881 -81.1283 49.9242 -81.1283 -18.0382 GPRESSAVG: 46448000 37.2216 -36.0299 51.1639 -36.2709 28.8864 -81.886 47.7843 -79.0172 -17.5951 TIMING: 46448000 CPU: 46630.7, 0.0083574/step Wall: 46630.7, 0.0083574/step, 8.24597 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46448000 1863.9049 10429.9727 6778.5488 93.4296 -67729.8048 -796.4360 0.0000 0.0000 22028.7529 -27331.6318 311.2994 -49360.3847 -27161.5675 310.5042 -363.6032 -343.9363 311332.1356 16.3466 16.1710 LDB: ============= START OF LOAD BALANCING ============== 46635.5 LDB: ============== END OF LOAD BALANCING =============== 46635.5 LDB: =============== DONE WITH MIGRATION ================ 46635.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46635.8 LDB: Largest compute 952 load 0.040209 is 13.5% of average load 0.297027 LDB: Average compute 0.010191 is 3.4% of average load 0.297027 LDB: TIME 46635.8 LOAD: AVG 0.297027 MAX 0.324352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46635.8 LOAD: AVG 0.297027 MAX 0.324352 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46635.8 LOAD: AVG 0.297027 MAX 0.313126 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46635.8 LDB: =============== DONE WITH MIGRATION ================ 46635.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46448500 -23.2455 193.109 -54.2477 193.109 573.279 -98.5547 -54.2477 -98.5547 -334.168 GPRESSURE: 46448500 224.698 210.531 -102.776 189.965 323.483 -103.265 -127.683 24.2984 -294.883 PRESSAVG: 46448500 -48.386 10.5566 21.873 10.5566 63.3953 -24.5958 21.873 -24.5958 11.0921 GPRESSAVG: 46448500 -48.5977 8.55324 23.2111 10.7242 62.2729 -26.4121 21.8725 -25.3988 10.333 TIMING: 46448500 CPU: 46634.9, 0.00841308/step Wall: 46634.9, 0.00841308/step, 8.29974 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46448500 1919.3746 10424.4916 6776.2572 98.0122 -67647.9122 -731.7681 0.0000 0.0000 21819.3215 -27342.2233 308.3398 -49161.5448 -27181.6529 309.9736 71.9550 84.4325 311344.6982 8.7005 8.0028 PRESSURE: 46449000 309.91 -169.946 323.108 -169.946 -168.46 268.953 323.108 268.953 -574.163 GPRESSURE: 46449000 176.57 3.64404 160.018 -196.702 -319.603 275.806 296.495 87.4265 -271.175 PRESSAVG: 46449000 -11.7422 -28.3465 -9.22014 -28.3465 17.6274 -39.7328 -9.22014 -39.7328 9.71941 GPRESSAVG: 46449000 -11.4543 -27.9352 -10.0529 -28.6851 18.874 -41.7243 -7.67341 -41.2046 9.04207 TIMING: 46449000 CPU: 46639.1, 0.00841827/step Wall: 46639.1, 0.00841827/step, 8.30369 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46449000 1841.0403 10273.3840 6811.9315 90.7440 -67710.7415 -683.4630 0.0000 0.0000 22106.1128 -27270.9918 312.3926 -49377.1046 -27094.5560 310.0962 -144.2377 -138.0692 310647.6701 5.2015 5.4872 PRESSURE: 46449500 -172.86 -87.8966 -371.077 -87.8966 15.1872 -40.6311 -371.077 -40.6311 479.754 GPRESSURE: 46449500 -103.473 -174.873 -408.238 -162.992 4.18142 -24.6614 -262.46 -109.75 493.279 PRESSAVG: 46449500 52.2431 -31.1134 11.3478 -31.1134 -38.5834 -49.996 11.3478 -49.996 2.37865 GPRESSAVG: 46449500 51.1749 -32.5617 10.9418 -31.0686 -37.9254 -47.4071 11.8663 -49.8134 3.07453 TIMING: 46449500 CPU: 46643.3, 0.00842985/step Wall: 46643.3, 0.00842985/step, 8.31394 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46449500 1915.4089 10279.8960 6822.0597 82.1596 -67897.4646 -631.6528 0.0000 0.0000 21901.3670 -27528.2262 309.4993 -49429.5932 -27353.4044 309.7744 107.3603 131.3294 310993.6507 5.3461 5.4413 LDB: ============= START OF LOAD BALANCING ============== 46648.9 LDB: ============== END OF LOAD BALANCING =============== 46648.9 LDB: =============== DONE WITH MIGRATION ================ 46648.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46649.2 LDB: Largest compute 2950 load 0.037264 is 12.5% of average load 0.298149 LDB: Average compute 0.010222 is 3.4% of average load 0.298149 LDB: TIME 46649.2 LOAD: AVG 0.298149 MAX 0.319223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46649.2 LOAD: AVG 0.298149 MAX 0.319223 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46649.3 LOAD: AVG 0.298149 MAX 0.314186 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46649.3 LDB: =============== DONE WITH MIGRATION ================ 46649.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46450000 WRITING COORDINATES TO RESTART FILE AT STEP 46450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46450000 -586.12 162.483 176.468 162.483 -81.4692 52.3483 176.468 52.3483 65.8658 GPRESSURE: 46450000 -577.559 115.673 253.595 334.021 29.4283 -56.7118 25.7993 182.416 7.65354 PRESSAVG: 46450000 -40.8644 69.8514 -4.31915 69.8514 46.3941 -8.55767 -4.31915 -8.55767 2.66327 GPRESSAVG: 46450000 -40.154 69.8448 -2.1382 70.2682 47.2181 -10.9926 -2.1146 -9.35381 2.14173 TIMING: 46450000 CPU: 46647.5, 0.00841604/step Wall: 46647.5, 0.00841604/step, 8.29915 hours remaining, 3851.804688 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: 46450000 1916.3316 10453.5538 6788.9090 77.1549 -67669.0446 -752.6016 0.0000 0.0000 21923.2062 -27262.4905 309.8079 -49185.6968 -27095.5772 310.1265 -200.5746 -180.1592 310460.2597 2.7310 3.0686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46450000 PRESSURE: 46450500 -483.57 -32.3957 175.359 -32.3957 457.008 -403.598 175.359 -403.598 -792.334 GPRESSURE: 46450500 -328.011 20.8519 146.814 57.8519 314.587 -315.832 -14.7944 -440.603 -715.181 PRESSAVG: 46450500 -45.4375 -22.1603 5.97042 -22.1603 31.1652 -30.9761 5.97042 -30.9761 18.1743 GPRESSAVG: 46450500 -45.9977 -18.4814 5.56622 -23.877 32.3973 -29.8497 6.06478 -30.2767 19.5832 TIMING: 46450500 CPU: 46651.7, 0.00833445/step Wall: 46651.7, 0.00833445/step, 8.21754 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46450500 1849.2025 10375.0646 6822.2316 71.7331 -67805.4696 -685.8210 0.0000 0.0000 21878.8235 -27494.2354 309.1807 -49373.0589 -27318.1568 310.9761 -272.9653 -242.8681 309731.8835 1.3006 1.9943 PRESSURE: 46451000 -213.102 -453.204 229.052 -453.204 -109.886 183.422 229.052 183.422 -203.339 GPRESSURE: 46451000 -111.267 -214.815 296.859 -442.213 -145.219 268.795 150.503 -37.044 -154.662 PRESSAVG: 46451000 -55.5287 -18.2574 -24.1832 -18.2574 69.1496 23.4677 -24.1832 23.4677 -23.4722 GPRESSAVG: 46451000 -54.982 -19.4004 -24.7962 -16.2669 69.2709 22.1276 -24.3759 24.5788 -22.9178 TIMING: 46451000 CPU: 46655.9, 0.00841013/step Wall: 46655.9, 0.00841013/step, 8.29098 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46451000 1879.3709 10321.9762 6829.4320 75.1934 -67663.5167 -848.4535 0.0000 0.0000 22039.9083 -27366.0894 311.4571 -49405.9977 -27192.0173 310.4048 -175.4424 -137.0491 310487.0930 -3.2838 -2.8763 PRESSURE: 46451500 387.976 445.165 -441.146 445.165 112.37 113.473 -441.146 113.473 -187.103 GPRESSURE: 46451500 519.594 85.3142 -331.162 424.239 56.2193 175.15 -403.117 -98.9842 -136.169 PRESSAVG: 46451500 18.0143 41.0101 -15.4174 41.0101 61.3358 -17.6979 -15.4174 -17.6979 4.75002 GPRESSAVG: 46451500 16.3756 40.7973 -15.0715 40.6005 59.7178 -18.5329 -13.5911 -16.8993 4.84534 TIMING: 46451500 CPU: 46660.1, 0.00840279/step Wall: 46660.1, 0.00840279/step, 8.28259 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46451500 1843.0843 10339.5200 6818.0229 82.2941 -67771.9108 -555.1137 0.0000 0.0000 21932.6183 -27311.4849 309.9409 -49244.1031 -27141.6870 310.5252 104.4144 146.5480 310235.7159 28.0334 26.9796 LDB: ============= START OF LOAD BALANCING ============== 46662.3 LDB: ============== END OF LOAD BALANCING =============== 46662.3 LDB: =============== DONE WITH MIGRATION ================ 46662.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46662.7 LDB: Largest compute 952 load 0.041680 is 14.0% of average load 0.298161 LDB: Average compute 0.010210 is 3.4% of average load 0.298161 LDB: TIME 46662.7 LOAD: AVG 0.298161 MAX 0.330396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46662.7 LOAD: AVG 0.298161 MAX 0.330396 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46662.7 LOAD: AVG 0.298161 MAX 0.314204 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46662.7 LDB: =============== DONE WITH MIGRATION ================ 46662.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46452000 -180.855 213.688 -371.503 213.688 -441.521 64.5938 -371.503 64.5938 -380.859 GPRESSURE: 46452000 -205.831 81.8362 -304.832 84.5887 -239.351 -18.599 -408.963 -102.964 -461.202 PRESSAVG: 46452000 -76.0993 37.9346 -89.6749 37.9346 58.7875 0.881245 -89.6749 0.881245 14.2449 GPRESSAVG: 46452000 -75.0611 38.203 -90.0356 35.1792 59.9528 2.7098 -90.1606 -1.25639 15.3168 TIMING: 46452000 CPU: 46664.3, 0.00842553/step Wall: 46664.3, 0.00842553/step, 8.30383 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46452000 1900.9165 10207.8827 6897.1893 90.8244 -67556.0594 -710.3077 0.0000 0.0000 21925.7044 -27243.8498 309.8432 -49169.5542 -27075.5117 309.6175 -334.4120 -302.1280 310800.0669 -1.0223 0.0695 PRESSURE: 46452500 380.335 -58.5729 -294.257 -58.5729 432.366 265.578 -294.257 265.578 -403.318 GPRESSURE: 46452500 482.309 -8.72554 -376.483 -176.825 361.329 266.497 -391.758 313.912 -360.154 PRESSAVG: 46452500 5.25364 23.3153 -25.3181 23.3153 6.69813 31.4637 -25.3181 31.4637 9.66321 GPRESSAVG: 46452500 5.31288 22.7479 -24.9977 23.8701 6.35881 30.4551 -26.3557 32.8381 9.09265 TIMING: 46452500 CPU: 46668.6, 0.00850043/step Wall: 46668.6, 0.00850043/step, 8.37647 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46452500 1861.1123 10425.2564 6872.9792 89.2496 -67866.2830 -526.4640 0.0000 0.0000 21964.7925 -27179.3569 310.3956 -49144.1495 -27012.8177 310.6152 136.4608 161.1618 311715.2180 7.2050 6.9214 PRESSURE: 46453000 -40.2312 -142.347 324.883 -142.347 7.23493 -330.093 324.883 -330.093 -191.613 GPRESSURE: 46453000 -96.6843 -171.929 353.089 -63.292 2.8664 -337.997 182.449 -149.88 -81.6457 PRESSAVG: 46453000 17.6524 -48.8954 -53.132 -48.8954 -38.8618 -19.799 -53.132 -19.799 -26.1251 GPRESSAVG: 46453000 16.8564 -49.1733 -53.4014 -47.6718 -41.1362 -20.257 -53.4399 -17.9024 -25.3146 TIMING: 46453000 CPU: 46672.8, 0.00844551/step Wall: 46672.8, 0.00844551/step, 8.32118 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46453000 1872.1407 10531.9733 6858.8371 83.1381 -67675.0263 -685.4096 0.0000 0.0000 21857.6606 -27156.6861 308.8816 -49014.3468 -26993.2589 311.2806 -74.8699 -58.4879 312198.0159 -15.7782 -16.5315 LDB: ============= START OF LOAD BALANCING ============== 46675.9 LDB: ============== END OF LOAD BALANCING =============== 46675.9 LDB: =============== DONE WITH MIGRATION ================ 46675.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46676.2 LDB: Largest compute 754 load 0.039795 is 13.4% of average load 0.297108 LDB: Average compute 0.010207 is 3.4% of average load 0.297108 LDB: TIME 46676.2 LOAD: AVG 0.297108 MAX 0.325672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46676.2 LOAD: AVG 0.297108 MAX 0.325672 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46676.2 LOAD: AVG 0.297108 MAX 0.313064 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46676.2 LDB: =============== DONE WITH MIGRATION ================ 46676.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46453500 100.346 -274.819 -15.2992 -274.819 204.642 96.6668 -15.2992 96.6668 -600.565 GPRESSURE: 46453500 111.198 -215.029 95.1964 -111.122 111.702 195.861 -30.7318 59.4837 -521.592 PRESSAVG: 46453500 -80.4402 -11.7205 -8.29368 -11.7205 26.773 -3.11275 -8.29368 -3.11275 -27.8389 GPRESSAVG: 46453500 -81.3258 -13.6875 -6.20869 -12.968 25.8164 -2.91486 -8.87119 -1.90735 -27.7923 TIMING: 46453500 CPU: 46677, 0.00844269/step Wall: 46677, 0.00844269/step, 8.31722 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46453500 1925.8374 10443.1968 6823.4122 76.6182 -67836.2644 -591.4858 0.0000 0.0000 21786.1302 -27372.5555 307.8708 -49158.6858 -27204.7288 310.8346 -98.5257 -99.5640 311651.9841 -27.1687 -27.7672 PRESSURE: 46454000 -488.938 -74.7078 -61.0917 -74.7078 -115.166 206.227 -61.0917 206.227 395.527 GPRESSURE: 46454000 -532.161 -54.833 62.7727 -155.728 33.6815 -18.4096 -144.298 85.1889 349.241 PRESSAVG: 46454000 -94.6281 30.001 -39.4522 30.001 58.0867 -39.3997 -39.4522 -39.3997 -15.38 GPRESSAVG: 46454000 -95.0008 29.8828 -40.6348 30.2305 58.4517 -39.417 -36.5107 -40.4629 -14.4986 TIMING: 46454000 CPU: 46681.2, 0.00837389/step Wall: 46681.2, 0.00837389/step, 8.24828 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46454000 1900.7669 10395.7019 6786.8114 91.4238 -67659.5048 -734.0918 0.0000 0.0000 22082.5401 -27136.3525 312.0595 -49218.8926 -26960.2851 310.0075 -69.5257 -49.7463 310218.2333 -17.3071 -17.0159 PRESSURE: 46454500 70.8444 -125.716 -121.863 -125.716 -303.635 -201.897 -121.863 -201.897 496.955 GPRESSURE: 46454500 29.1871 47.9174 -23.0913 -54.4823 -193.381 -58.3412 -38.0284 -107.616 476.072 PRESSAVG: 46454500 21.0316 39.2526 -34.7349 39.2526 -13.0993 -5.17647 -34.7349 -5.17647 -2.80385 GPRESSAVG: 46454500 22.6963 39.9081 -36.8909 39.0859 -13.1115 -7.66017 -35.0189 -4.36415 -1.0369 TIMING: 46454500 CPU: 46685.4, 0.00836152/step Wall: 46685.4, 0.00836152/step, 8.23494 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46454500 1901.8311 10305.5247 6865.9683 96.8489 -67655.0096 -615.9384 0.0000 0.0000 21886.1112 -27214.6639 309.2837 -49100.7751 -27034.5609 310.6833 88.0549 103.9592 311913.2755 1.7095 2.8493 LDB: ============= START OF LOAD BALANCING ============== 46689.3 LDB: ============== END OF LOAD BALANCING =============== 46689.3 LDB: =============== DONE WITH MIGRATION ================ 46689.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46689.6 LDB: Largest compute 754 load 0.040501 is 13.6% of average load 0.297215 LDB: Average compute 0.010244 is 3.4% of average load 0.297215 LDB: TIME 46689.6 LOAD: AVG 0.297215 MAX 0.324885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46689.6 LOAD: AVG 0.297215 MAX 0.324885 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46689.6 LOAD: AVG 0.297215 MAX 0.313443 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46689.6 LDB: =============== DONE WITH MIGRATION ================ 46689.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46455000 WRITING COORDINATES TO RESTART FILE AT STEP 46455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46455000 499.058 24.7693 304.083 24.7693 -162.998 -385.357 304.083 -385.357 470.364 GPRESSURE: 46455000 482.856 -129.362 210.374 146.016 -124.988 -217.46 214.653 -277.269 508.991 PRESSAVG: 46455000 -87.68 18.0625 8.77321 18.0625 115.924 35.9974 8.77321 35.9974 20.4545 GPRESSAVG: 46455000 -86.6253 18.2668 8.99176 18.736 113.402 36.7474 7.92992 36.1621 21.5219 TIMING: 46455000 CPU: 46689.6, 0.00841542/step Wall: 46689.6, 0.00841542/step, 8.28685 hours remaining, 3851.804688 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: 46455000 1839.7681 10483.1142 6835.4821 88.8957 -67811.7185 -419.6092 0.0000 0.0000 22124.5223 -26859.5452 312.6528 -48984.0676 -26679.0012 311.6602 268.8082 288.9527 311255.3473 16.2327 16.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46455000 PRESSURE: 46455500 193.908 -225.871 -481.633 -225.871 -23.2445 397.542 -481.633 397.542 -1.36857 GPRESSURE: 46455500 153.462 -297.066 -477.17 -108.006 118.896 469.071 -405.051 413.777 -6.05269 PRESSAVG: 46455500 1.31809 20.8088 -15.531 20.8088 10.7601 9.48758 -15.531 9.48758 17.2368 GPRESSAVG: 46455500 0.705855 23.5388 -16.2857 19.5268 11.162 9.13942 -14.1666 10.7241 15.2553 TIMING: 46455500 CPU: 46693.8, 0.00844114/step Wall: 46693.8, 0.00844114/step, 8.311 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46455500 1896.8544 10387.8827 6871.1950 91.7308 -68066.2608 -462.3708 0.0000 0.0000 22018.5309 -27262.4379 311.1550 -49280.9688 -27097.2775 310.9595 56.4317 88.7684 311034.1813 9.7717 9.0410 PRESSURE: 46456000 482.542 217.472 97.874 217.472 290.466 12.6246 97.874 12.6246 -44.9517 GPRESSURE: 46456000 473.634 228.718 228.438 145.607 371.82 -141.654 295.318 157.246 -85.4895 PRESSAVG: 46456000 28.5295 27.487 -10.3039 27.487 -34.6903 28.7854 -10.3039 28.7854 18.244 GPRESSAVG: 46456000 28.475 26.9897 -10.3069 27.6909 -37.0702 28.2735 -11.9674 27.3321 20.3433 TIMING: 46456000 CPU: 46698, 0.00844873/step Wall: 46698, 0.00844873/step, 8.3173 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46456000 1810.3960 10438.1602 6849.1863 83.7538 -67727.0593 -674.6107 0.0000 0.0000 22092.1872 -27127.9866 312.1959 -49220.1738 -26954.0896 311.0468 242.6855 253.3214 310870.6825 4.0277 3.9160 LDB: ============= START OF LOAD BALANCING ============== 46702.8 LDB: ============== END OF LOAD BALANCING =============== 46702.8 LDB: =============== DONE WITH MIGRATION ================ 46702.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46703.1 LDB: Largest compute 128 load 0.040276 is 13.6% of average load 0.296433 LDB: Average compute 0.010182 is 3.4% of average load 0.296433 LDB: TIME 46703.1 LOAD: AVG 0.296433 MAX 0.318556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46703.1 LOAD: AVG 0.296433 MAX 0.318556 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46703.1 LOAD: AVG 0.296433 MAX 0.312526 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46703.1 LDB: =============== DONE WITH MIGRATION ================ 46703.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46456500 -269.028 153.065 3.06335 153.065 70.2739 227.318 3.06335 227.318 599.664 GPRESSURE: 46456500 -276.1 69.4597 -0.909155 126.976 188.494 167.028 254.379 147.704 526.312 PRESSAVG: 46456500 -5.15549 -18.9151 25.2378 -18.9151 27.6388 -5.12492 25.2378 -5.12492 0.761243 GPRESSAVG: 46456500 -5.29298 -22.2483 25.2373 -18.3372 27.1328 -5.73519 24.5776 -4.19128 0.823362 TIMING: 46456500 CPU: 46702.2, 0.00837953/step Wall: 46702.2, 0.00837953/step, 8.24801 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46456500 1865.5063 10287.9490 6897.1338 95.0128 -67760.4333 -477.5854 0.0000 0.0000 21933.5363 -27158.8805 309.9539 -49092.4168 -26986.5890 311.2915 133.6367 146.2354 310728.2397 7.7482 7.5544 PRESSURE: 46457000 63.6675 126.044 -60.1246 126.044 426.411 135.807 -60.1246 135.807 268.041 GPRESSURE: 46457000 17.7102 66.9658 -69.7663 183.021 481.55 -92.6678 24.4051 203.795 282.611 PRESSAVG: 46457000 11.2875 -13.8598 -57.8682 -13.8598 1.03835 28.1658 -57.8682 28.1658 8.04416 GPRESSAVG: 46457000 11.5515 -13.6317 -56.762 -14.2297 1.94233 28.4678 -59.5002 28.0959 9.73204 TIMING: 46457000 CPU: 46706.4, 0.00836321/step Wall: 46706.4, 0.00836322/step, 8.2308 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46457000 1852.2708 10286.2533 6869.4298 95.5384 -67805.1233 -665.8171 0.0000 0.0000 22070.4005 -27297.0478 311.8880 -49367.4483 -27120.8201 309.7273 252.7062 260.6239 311687.7735 6.7900 7.7420 PRESSURE: 46457500 84.1944 112.874 38.7088 112.874 66.4313 -205.799 38.7088 -205.799 364.343 GPRESSURE: 46457500 173.95 -115.12 168.482 76.9117 -48.8682 -258.201 -69.5286 -235.27 414.942 PRESSAVG: 46457500 23.1373 59.9225 49.4923 59.9225 -5.81954 26.138 49.4923 26.138 0.426614 GPRESSAVG: 46457500 22.3352 59.0405 49.4704 58.5623 -5.79753 26.8058 48.8018 28.3646 -0.0922749 TIMING: 46457500 CPU: 46710.6, 0.00841231/step Wall: 46710.6, 0.00841231/step, 8.27795 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46457500 1871.2247 10341.5157 6820.1733 75.2315 -67855.3960 -635.0316 0.0000 0.0000 22051.9030 -27330.3794 311.6266 -49382.2824 -27150.0582 310.3314 171.6563 180.0078 311293.8754 5.9148 5.4818 LDB: ============= START OF LOAD BALANCING ============== 46716.2 LDB: ============== END OF LOAD BALANCING =============== 46716.2 LDB: =============== DONE WITH MIGRATION ================ 46716.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46716.6 LDB: Largest compute 952 load 0.041409 is 14.0% of average load 0.296741 LDB: Average compute 0.010202 is 3.4% of average load 0.296741 LDB: TIME 46716.6 LOAD: AVG 0.296741 MAX 0.321101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46716.6 LOAD: AVG 0.296741 MAX 0.321101 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46716.6 LOAD: AVG 0.296741 MAX 0.312942 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46716.6 LDB: =============== DONE WITH MIGRATION ================ 46716.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46458000 317.17 -47.0569 134.598 -47.0569 271.441 -140.335 134.598 -140.335 135.36 GPRESSURE: 46458000 379.107 -80.1958 137.286 -127.714 187.467 -41.4923 -7.89886 -65.4627 147.085 PRESSAVG: 46458000 -32.8496 28.7783 -23.2823 28.7783 0.393989 -10.0731 -23.2823 -10.0731 -27.8943 GPRESSAVG: 46458000 -32.2609 29.7461 -21.8067 29.9768 -0.943991 -11.2418 -20.6411 -11.7761 -28.551 TIMING: 46458000 CPU: 46714.8, 0.00844056/step Wall: 46714.8, 0.00844056/step, 8.30457 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46458000 1889.5072 10316.4065 6795.7165 80.6997 -67797.8063 -637.2151 0.0000 0.0000 21985.2352 -27367.4563 310.6845 -49352.6915 -27195.2472 310.2975 241.3236 237.8862 311138.1928 -20.1166 -20.5853 PRESSURE: 46458500 -56.393 -189.22 205.673 -189.22 42.8779 -219.452 205.673 -219.452 484.501 GPRESSURE: 46458500 -14.788 -81.7516 276.9 -124.354 124.836 -22.9744 -18.6726 -80.3283 405.631 PRESSAVG: 46458500 -2.68415 -7.04301 50.3916 -7.04301 29.7219 55.2727 50.3916 55.2727 -19.9247 GPRESSAVG: 46458500 -2.26857 -7.41119 50.2444 -6.65628 29.6837 55.2741 48.4335 56.3861 -19.8524 TIMING: 46458500 CPU: 46719, 0.00834168/step Wall: 46719, 0.00834168/step, 8.20613 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46458500 1862.6219 10361.5267 6858.0480 74.5039 -67964.5788 -590.7489 0.0000 0.0000 22042.4526 -27356.1747 311.4930 -49398.6273 -27176.8878 309.8081 156.9953 171.8932 309971.9700 2.3710 2.5209 PRESSURE: 46459000 475.281 268.99 30.8283 268.99 270.95 90.736 30.8283 90.736 422.663 GPRESSURE: 46459000 497.589 131.262 -5.01946 13.1053 193.135 -18.1481 16.6467 -38.5057 519.49 PRESSAVG: 46459000 44.2452 13.0644 -69.407 13.0644 16.239 -32.0668 -69.407 -32.0668 0.179688 GPRESSAVG: 46459000 44.0051 12.9432 -70.3078 13.8025 16.2028 -31.9769 -70.0069 -33.5624 -0.0475879 TIMING: 46459000 CPU: 46723.2, 0.00838347/step Wall: 46723.2, 0.00838347/step, 8.24607 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46459000 1790.5848 10354.8437 6903.6571 81.5880 -67760.4704 -731.0232 0.0000 0.0000 21960.7203 -27400.0998 310.3380 -49360.8201 -27228.7496 309.6578 389.6312 403.4044 309328.3343 20.2213 20.0534 PRESSURE: 46459500 40.4716 -285.862 -7.72653 -285.862 -234.551 146.689 -7.72653 146.689 -459.97 GPRESSURE: 46459500 -137.85 -103.021 23.1523 -315.517 -133.73 213.025 35.3894 207.805 -434.809 PRESSAVG: 46459500 38.0029 66.9193 -56.6862 66.9193 -54.9111 -101.516 -56.6862 -101.516 -14.8685 GPRESSAVG: 46459500 38.1776 64.9163 -59.0819 65.7503 -54.8018 -101.289 -56.3721 -100.535 -13.8199 TIMING: 46459500 CPU: 46727.4, 0.00842138/step Wall: 46727.4, 0.00842139/step, 8.2822 hours remaining, 3851.804688 MB of memory in use. ENERGY: 46459500 1869.5016 10365.5370 6895.3587 68.8994 -67807.9598 -749.8720 0.0000 0.0000 21872.7289 -27485.8063 309.0946 -49358.5351 -27318.9872 309.6301 -218.0164 -235.4627 309000.1394 -10.5922 -10.1480 LDB: ============= START OF LOAD BALANCING ============== 46729.6 LDB: ============== END OF LOAD BALANCING =============== 46729.6 LDB: =============== DONE WITH MIGRATION ================ 46729.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46730 LDB: Largest compute 2937 load 0.039232 is 13.1% of average load 0.299207 LDB: Average compute 0.010283 is 3.4% of average load 0.299207 LDB: TIME 46730 LOAD: AVG 0.299207 MAX 0.335813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.8 MB LDB: TIME 46730 LOAD: AVG 0.299207 MAX 0.335813 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: TIME 46730 LOAD: AVG 0.299207 MAX 0.315403 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.8 MB LDB: ============== END OF LOAD BALANCING =============== 46730 LDB: =============== DONE WITH MIGRATION ================ 46730 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46460000 WRITING COORDINATES TO RESTART FILE AT STEP 46460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46460000 -194.551 35.7868 -442.347 35.7868 -366.543 435.658 -442.347 435.658 -295.289 GPRESSURE: 46460000 -150.712 -15.5035 -364.615 114.817 -460.381 339.141 -249.646 212.855 -203.412 PRESSAVG: 46460000 35.7836 18.5615 -29.4254 18.5615 37.6344 53.0482 -29.4254 53.0482 30.768 GPRESSAVG: 46460000 38.0618 18.3288 -29.0053 18.0929 35.4978 54.4058 -28.1917 52.4769 31.2758 TIMING: 46460000 CPU: 46731.7, 0.00849125/step Wall: 46731.7, 0.00849125/step, 8.34973 hours remaining, 3851.933594 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: 46460000 1874.9381 10370.0987 6876.3070 80.4124 -67673.8956 -629.8925 0.0000 0.0000 21773.3271 -27328.7047 307.6899 -49102.0318 -27156.2109 309.6660 -285.4614 -271.5018 310542.1931 34.7286 34.9451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46460000 PRESSURE: 46460500 498.071 453.38 -105.792 453.38 -223.254 -249.034 -105.792 -249.034 429.155 GPRESSURE: 46460500 385.928 144.356 -153.83 487.6 -85.0585 -213.731 -18.4453 -89.3406 447.604 PRESSAVG: 46460500 14.5368 52.6677 28.9654 52.6677 9.93189 54.2088 28.9654 54.2088 -2.81824 GPRESSAVG: 46460500 14.1062 53.5191 30.0178 50.3468 8.00693 52.695 30.0416 54.0527 -1.87774 TIMING: 46460500 CPU: 46735.9, 0.00843058/step Wall: 46735.9, 0.00843058/step, 8.2889 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46460500 1868.5157 10308.1553 6905.3620 92.2856 -67704.8483 -575.9196 0.0000 0.0000 21689.1037 -27417.3457 306.4997 -49106.4494 -27247.7712 309.1324 234.6575 249.4913 311649.6627 7.2168 6.7451 PRESSURE: 46461000 -412.479 356.48 385.751 356.48 -694.99 72.1167 385.751 72.1167 -2.10035 GPRESSURE: 46461000 -513.386 440.665 377.818 210.954 -661.435 134.381 366.199 111.899 37.1456 PRESSAVG: 46461000 13.3145 28.1935 -77.9414 28.1935 -7.05437 15.3453 -77.9414 15.3453 21.7034 GPRESSAVG: 46461000 11.8109 26.2855 -76.973 29.5291 -7.17349 15.6171 -78.369 13.7687 20.6067 TIMING: 46461000 CPU: 46740.1, 0.00844755/step Wall: 46740.1, 0.00844755/step, 8.30441 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46461000 1919.7009 10399.2350 6831.8937 71.1883 -67449.3558 -744.7878 0.0000 0.0000 21903.2745 -27068.8513 309.5262 -48972.1258 -26898.5381 309.8558 -369.8566 -379.2251 311984.3229 9.3212 8.4147 LDB: ============= START OF LOAD BALANCING ============== 46743.2 LDB: ============== END OF LOAD BALANCING =============== 46743.2 LDB: =============== DONE WITH MIGRATION ================ 46743.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46743.5 LDB: Largest compute 754 load 0.040000 is 13.5% of average load 0.296816 LDB: Average compute 0.010198 is 3.4% of average load 0.296816 LDB: TIME 46743.5 LOAD: AVG 0.296816 MAX 0.320035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46743.5 LOAD: AVG 0.296816 MAX 0.320035 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46743.5 LOAD: AVG 0.296816 MAX 0.313004 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46743.5 LDB: =============== DONE WITH MIGRATION ================ 46743.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46461500 -251.337 278.197 161.839 278.197 -236.598 -1.25421 161.839 -1.25421 427.418 GPRESSURE: 46461500 -84.8101 181.926 17.5684 284.017 -295.094 -144.877 94.4165 295.807 321.625 PRESSAVG: 46461500 90.5952 85.9114 -44.2156 85.9114 -103.74 -17.8333 -44.2156 -17.8333 8.85906 GPRESSAVG: 46461500 90.8258 86.7613 -45.5411 84.5901 -103.298 -19.1836 -43.2334 -17.3877 8.28475 TIMING: 46461500 CPU: 46744.3, 0.0084016/step Wall: 46744.3, 0.0084016/step, 8.25807 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46461500 1880.8874 10341.7094 6858.8103 88.0640 -67356.1504 -854.5465 0.0000 0.0000 21895.5312 -27145.6946 309.4168 -49041.2258 -26971.3707 310.2756 -20.1723 -19.4261 312063.9435 -1.4286 -1.3957 PRESSURE: 46462000 113.18 512.833 -189.55 512.833 -172.625 254.426 -189.55 254.426 -1.56947 GPRESSURE: 46462000 129.185 534.505 -175.79 202.132 -123.447 291.531 -324.215 66.2998 37.1828 PRESSAVG: 46462000 98.4953 80.8754 -29.1623 80.8754 -68.6459 -40.8554 -29.1623 -40.8554 16.0579 GPRESSAVG: 46462000 97.4449 79.0686 -28.2806 79.7054 -68.9939 -41.7679 -32.0352 -40.9794 16.7705 TIMING: 46462000 CPU: 46748.5, 0.00833596/step Wall: 46748.5, 0.00833596/step, 8.1924 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46462000 1818.4700 10327.6416 6890.3411 87.6981 -67561.5469 -514.6633 0.0000 0.0000 21993.2044 -26958.8551 310.7971 -48952.0595 -26783.0127 310.8244 -20.3382 14.3070 312547.8498 15.3024 15.0739 PRESSURE: 46462500 -257.855 119.295 40.6992 119.295 -367.074 48.9371 40.6992 48.9371 -101.425 GPRESSURE: 46462500 -78.7015 -27.9277 230.135 118.785 -355.803 27.208 -128.463 79.9587 -148.105 PRESSAVG: 46462500 -17.2223 34.7749 -87.9399 34.7749 -5.28464 24.6063 -87.9399 24.6063 21.2361 GPRESSAVG: 46462500 -17.6856 36.1337 -88.25 36.5075 -4.46305 25.451 -86.3695 24.2962 21.5107 TIMING: 46462500 CPU: 46752.6, 0.00837236/step Wall: 46752.6, 0.00837236/step, 8.227 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46462500 1914.7119 10329.4054 6930.6022 73.2749 -67618.7566 -700.1536 0.0000 0.0000 22011.8311 -27059.0848 311.0603 -49070.9159 -26885.7877 311.0486 -242.1180 -194.2032 312569.2416 -0.4236 -0.2126 LDB: ============= START OF LOAD BALANCING ============== 46756.6 LDB: ============== END OF LOAD BALANCING =============== 46756.6 LDB: =============== DONE WITH MIGRATION ================ 46756.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46756.9 LDB: Largest compute 3189 load 0.042518 is 14.4% of average load 0.295630 LDB: Average compute 0.010140 is 3.4% of average load 0.295630 LDB: TIME 46756.9 LOAD: AVG 0.29563 MAX 0.318133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46756.9 LOAD: AVG 0.29563 MAX 0.318133 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46756.9 LOAD: AVG 0.29563 MAX 0.311764 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46756.9 LDB: =============== DONE WITH MIGRATION ================ 46756.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46463000 12.5562 382.656 2.01546 382.656 -372.332 -113.298 2.01546 -113.298 -583.301 GPRESSURE: 46463000 118.812 316.926 10.0943 337.125 -291.406 -9.9477 89.8857 -90.6104 -710.246 PRESSAVG: 46463000 -32.841 53.0572 -66.2645 53.0572 45.3728 38.7261 -66.2645 38.7261 -0.337127 GPRESSAVG: 46463000 -32.0345 53.3563 -67.494 52.6123 45.9882 36.899 -65.7719 38.4799 -1.21887 TIMING: 46463000 CPU: 46756.8, 0.00838892/step Wall: 46756.8, 0.00838892/step, 8.24211 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46463000 1842.2961 10474.5251 6850.5498 87.8409 -67679.2481 -723.7028 0.0000 0.0000 21972.1769 -27175.5621 310.4999 -49147.7390 -27004.7166 310.1897 -314.3591 -294.2798 312066.6318 4.0649 4.2449 PRESSURE: 46463500 -670.955 -365.818 -159.529 -365.818 -538.346 168.758 -159.529 168.758 -442.002 GPRESSURE: 46463500 -825.152 -345.613 -261.733 -256.348 -333.803 262.736 129.667 186.438 -494.695 PRESSAVG: 46463500 22.3208 27.8391 -37.59 27.8391 -19.6485 57.9255 -37.59 57.9255 -7.30979 GPRESSAVG: 46463500 22.0303 27.4991 -36.3856 26.2423 -18.4265 58.5266 -40.855 55.2235 -7.53964 TIMING: 46463500 CPU: 46761, 0.00839646/step Wall: 46761, 0.00839646/step, 8.24836 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46463500 1953.6214 10316.2814 6847.0959 90.7826 -67671.0489 -634.1354 0.0000 0.0000 22027.3140 -27070.0889 311.2791 -49097.4029 -26901.4645 310.3374 -550.4342 -551.2166 311450.1564 -1.5458 -1.3120 PRESSURE: 46464000 325.776 227.368 -157.873 227.368 351.26 -12.8312 -157.873 -12.8312 -501.331 GPRESSURE: 46464000 632.678 129.964 -169.194 111.423 112.777 56.0118 -199.074 48.3877 -488.404 PRESSAVG: 46464000 -9.30798 27.2542 14.65 27.2542 -5.2203 31.1539 14.65 31.1539 -20.692 GPRESSAVG: 46464000 -8.01835 27.6623 14.8275 28.0765 -5.81433 30.7973 14.0326 33.194 -18.6177 TIMING: 46464000 CPU: 46765.2, 0.00837775/step Wall: 46765.2, 0.00837775/step, 8.22881 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46464000 1870.1750 10255.7231 6835.1517 70.8669 -67841.3956 -473.6401 0.0000 0.0000 21935.5523 -27347.5667 309.9824 -49283.1190 -27172.5912 309.3042 58.5682 85.6835 311554.3422 -11.7401 -10.8168 LDB: ============= START OF LOAD BALANCING ============== 46770 LDB: ============== END OF LOAD BALANCING =============== 46770 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46770 LDB: ============= START OF LOAD BALANCING ============== 46770.3 LDB: Largest compute 754 load 0.039313 is 13.3% of average load 0.296608 LDB: Average compute 0.010162 is 3.4% of average load 0.296608 LDB: TIME 46770.3 LOAD: AVG 0.296608 MAX 0.330312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46770.3 LOAD: AVG 0.296608 MAX 0.330312 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46770.3 LOAD: AVG 0.296608 MAX 0.312366 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46770.3 LDB: =============== DONE WITH MIGRATION ================ 46770.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46464500 -53.206 0.741218 -261.22 0.741218 283.466 -152.356 -261.22 -152.356 90.6265 GPRESSURE: 46464500 37.9924 -49.3711 -360.312 -199.017 103.731 -207.311 -274.048 -181.801 204.105 PRESSAVG: 46464500 2.17013 -12.0493 20.4542 -12.0493 -0.828002 55.1387 20.4542 55.1387 53.0653 GPRESSAVG: 46464500 3.54281 -10.4488 19.2742 -11.0337 -2.42506 54.6072 20.6165 54.6315 51.4634 TIMING: 46464500 CPU: 46769.4, 0.00841542/step Wall: 46769.4, 0.00841542/step, 8.26465 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46464500 1861.4503 10389.0434 6871.3625 79.2466 -67732.7360 -639.0329 0.0000 0.0000 21908.7317 -27261.9342 309.6034 -49170.6660 -27084.9351 309.3236 106.9621 115.2760 311654.6793 18.1358 17.5270 WRITING COORDINATES TO DCD FILE AT STEP 46465000 WRITING COORDINATES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46465000 -483.654 363.493 80.0047 363.493 0.974872 253.618 80.0047 253.618 141.944 GPRESSURE: 46465000 -535.199 362.338 89.8279 188.866 60.6821 242.366 -133.654 247.275 151.556 PRESSAVG: 46465000 3.60211 19.0948 -10.0779 19.0948 -4.41294 -2.78116 -10.0779 -2.78116 25.1106 GPRESSAVG: 46465000 2.08217 17.4367 -9.04489 16.6152 -4.19927 -2.66955 -9.63155 -1.75578 25.2659 TIMING: 46465000 CPU: 46773.6, 0.00834888/step Wall: 46773.6, 0.00834888/step, 8.19814 hours remaining, 3851.933594 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: 46465000 1881.1133 10374.5829 6876.4289 89.9676 -67628.9981 -456.2844 0.0000 0.0000 21717.1608 -27146.0290 306.8962 -48863.1898 -26985.0244 310.3582 -113.5783 -107.6539 312024.7504 8.0999 7.7163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46465000 PRESSURE: 46465500 336.703 -366.164 -279.488 -366.164 131.411 -244.917 -279.488 -244.917 110.302 GPRESSURE: 46465500 167.589 -196.529 -233.729 -313.698 251.148 -334.024 -339.272 -304.915 183.7 PRESSAVG: 46465500 -48.5807 63.1896 -15.081 63.1896 52.0139 -35.1476 -15.081 -35.1476 -2.00745 GPRESSAVG: 46465500 -47.474 62.0079 -13.9356 62.939 51.5932 -35.5371 -13.332 -35.7749 -2.14236 TIMING: 46465500 CPU: 46777.8, 0.00835915/step Wall: 46777.8, 0.00835915/step, 8.20706 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46465500 1890.9782 10386.6320 6868.2293 96.0717 -68024.6538 -449.8148 0.0000 0.0000 22152.7506 -27079.8068 313.0517 -49232.5574 -26909.9086 310.6767 192.8052 200.8125 310216.9718 0.4752 0.6589 LDB: ============= START OF LOAD BALANCING ============== 46783.4 LDB: ============== END OF LOAD BALANCING =============== 46783.4 LDB: =============== DONE WITH MIGRATION ================ 46783.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46783.7 LDB: Largest compute 2937 load 0.038382 is 12.9% of average load 0.297021 LDB: Average compute 0.010201 is 3.4% of average load 0.297021 LDB: TIME 46783.7 LOAD: AVG 0.297021 MAX 0.321379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46783.7 LOAD: AVG 0.297021 MAX 0.321379 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46783.7 LOAD: AVG 0.297021 MAX 0.313189 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46783.7 LDB: =============== DONE WITH MIGRATION ================ 46783.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46466000 67.7358 186.956 64.4142 186.956 -181.187 -33.2721 64.4142 -33.2721 -205.541 GPRESSURE: 46466000 2.29725 251.473 93.9174 261.865 -193.62 -162.872 -77.2028 16.8353 -108.355 PRESSAVG: 46466000 -61.2909 18.1449 9.53012 18.1449 23.0976 -1.6589 9.53012 -1.6589 19.4681 GPRESSAVG: 46466000 -62.6045 17.017 9.00654 20.6826 23.3348 -1.06677 10.7106 -4.00131 16.8753 TIMING: 46466000 CPU: 46782, 0.0083709/step Wall: 46782, 0.0083709/step, 8.21744 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46466000 1858.8163 10476.6456 6883.9575 83.0907 -67566.3182 -691.1642 0.0000 0.0000 22070.5784 -26884.3939 311.8905 -48954.9723 -26724.2252 311.3210 -106.3308 -99.8924 312109.2476 -6.2417 -7.4648 PRESSURE: 46466500 326.246 -25.7716 180.333 -25.7716 201.936 12.4189 180.333 12.4189 884.919 GPRESSURE: 46466500 385.02 -53.9785 19.116 -61.9737 259.299 -30.6559 99.7534 239.097 838.56 PRESSAVG: 46466500 46.308 28.375 23.5343 28.375 -17.6072 28.7231 23.5343 28.7231 -11.0854 GPRESSAVG: 46466500 48.707 31.6494 22.0223 26.3718 -18.6799 29.3735 24.0868 26.7941 -12.8061 TIMING: 46466500 CPU: 46786.1, 0.00833123/step Wall: 46786.1, 0.00833123/step, 8.17734 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46466500 1865.5357 10374.7881 6862.3728 75.0948 -67541.4412 -653.6711 0.0000 0.0000 21989.9641 -27027.3567 310.7513 -49017.3208 -26854.3521 311.0534 471.0336 494.2932 311313.7556 5.8718 5.7403 PRESSURE: 46467000 25.779 25.1734 98.5101 25.1734 -608.295 127.303 98.5101 127.303 -277.405 GPRESSURE: 46467000 -74.7052 -69.9252 160.855 -59.3407 -492.259 100.266 85.7329 141.577 -267.186 PRESSAVG: 46467000 -42.6208 -14.6049 29.4322 -14.6049 7.13767 30.8472 29.4322 30.8472 6.13971 GPRESSAVG: 46467000 -41.8728 -14.3127 28.7642 -13.6033 7.8236 30.7514 27.9499 32.096 6.92125 TIMING: 46467000 CPU: 46790.3, 0.00834761/step Wall: 46790.3, 0.00834761/step, 8.19225 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46467000 1884.5182 10375.2087 6962.9967 87.9604 -67514.6757 -703.2868 0.0000 0.0000 21922.1597 -26985.1187 309.7931 -48907.2784 -26813.6249 311.1165 -286.6403 -278.0502 311521.0490 -9.7812 -9.0426 PRESSURE: 46467500 -313.392 19.1423 32.5962 19.1423 103.25 -164.459 32.5962 -164.459 152.292 GPRESSURE: 46467500 -245.942 -45.5325 3.24452 -201.393 25.6401 55.8612 28.1876 -142.59 238.066 PRESSAVG: 46467500 -96.352 -39.7411 41.0775 -39.7411 126.298 -23.0443 41.0775 -23.0443 4.66446 GPRESSAVG: 46467500 -96.5253 -40.5605 41.7813 -39.6961 125.782 -22.7122 40.9529 -24.242 4.30824 TIMING: 46467500 CPU: 46794.5, 0.00841893/step Wall: 46794.5, 0.00841893/step, 8.26108 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46467500 1888.3516 10537.1920 6904.5841 86.8157 -67685.5694 -566.6110 0.0000 0.0000 22106.9682 -26728.2688 312.4047 -48835.2370 -26560.7828 312.4811 -19.2835 5.9214 310731.3497 11.5368 11.1883 LDB: ============= START OF LOAD BALANCING ============== 46796.8 LDB: ============== END OF LOAD BALANCING =============== 46796.8 LDB: =============== DONE WITH MIGRATION ================ 46796.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46797.1 LDB: Largest compute 1602 load 0.039679 is 13.4% of average load 0.297057 LDB: Average compute 0.010206 is 3.4% of average load 0.297057 LDB: TIME 46797.1 LOAD: AVG 0.297057 MAX 0.32858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46797.1 LOAD: AVG 0.297057 MAX 0.32858 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46797.1 LOAD: AVG 0.297057 MAX 0.313305 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46797.1 LDB: =============== DONE WITH MIGRATION ================ 46797.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46468000 237.1 -12.8915 1.55341 -12.8915 96.7923 408.741 1.55341 408.741 513.538 GPRESSURE: 46468000 283.198 -102.917 157.185 3.33163 208.009 257.135 -32.3103 315.284 382.939 PRESSAVG: 46468000 -95.1431 -37.3923 -35.4034 -37.3923 87.883 30.568 -35.4034 30.568 23.803 GPRESSAVG: 46468000 -94.5762 -37.3696 -35.7185 -37.3078 87.9462 30.1172 -36.1426 30.4899 22.7968 TIMING: 46468000 CPU: 46798.7, 0.00835286/step Wall: 46798.7, 0.00835286/step, 8.19509 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46468000 1922.9932 10488.7956 6952.6923 87.5360 -67473.2147 -724.5027 0.0000 0.0000 22082.0525 -26663.6479 312.0526 -48745.7004 -26490.9535 312.2573 282.4767 291.3821 311369.6823 5.5143 5.3889 PRESSURE: 46468500 57.301 57.7304 349.077 57.7304 26.8193 63.3923 349.077 63.3923 -359.306 GPRESSURE: 46468500 103.056 200.362 438.651 262 48.1673 126.25 329.212 18.6698 -422.329 PRESSAVG: 46468500 -23.751 -31.1116 38.2667 -31.1116 51.885 29.1757 38.2667 29.1757 23.2945 GPRESSAVG: 46468500 -24.6021 -31.1036 39.3808 -31.7614 51.3916 27.392 40.8965 29.7853 25.0018 TIMING: 46468500 CPU: 46802.9, 0.00829891/step Wall: 46802.9, 0.00829891/step, 8.141 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46468500 1912.5000 10382.1308 6869.2899 71.7357 -67728.1163 -408.4445 0.0000 0.0000 21808.5978 -27092.3065 308.1883 -48900.9043 -26916.6765 311.5997 -91.7286 -90.3685 311669.5919 17.1428 17.2638 PRESSURE: 46469000 -11.92 127.199 -228.998 127.199 55.3094 -359.374 -228.998 -359.374 -982.536 GPRESSURE: 46469000 26.154 176.55 -170.74 287.94 85.7401 -186.029 -161.443 -431.63 -1019.99 PRESSAVG: 46469000 2.5318 -6.62879 15.5862 -6.62879 -24.103 21.7789 15.5862 21.7789 -15.3667 GPRESSAVG: 46469000 1.70861 -7.26012 15.9844 -4.4556 -23.2744 21.9523 15.3871 19.033 -15.9829 TIMING: 46469000 CPU: 46807, 0.00834733/step Wall: 46807, 0.00834733/step, 8.18734 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46469000 1850.2983 10341.8708 6871.0799 89.7346 -67598.9502 -820.2946 0.0000 0.0000 22217.9617 -27048.2994 313.9732 -49266.2611 -26863.2876 311.2614 -313.0488 -302.6979 310744.1009 -12.3126 -12.5162 LDB: ============= START OF LOAD BALANCING ============== 46810.1 LDB: ============== END OF LOAD BALANCING =============== 46810.1 LDB: =============== DONE WITH MIGRATION ================ 46810.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46810.4 LDB: Largest compute 754 load 0.041510 is 13.9% of average load 0.298018 LDB: Average compute 0.010202 is 3.4% of average load 0.298018 LDB: TIME 46810.4 LOAD: AVG 0.298018 MAX 0.327115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46810.4 LOAD: AVG 0.298018 MAX 0.327115 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46810.4 LOAD: AVG 0.298018 MAX 0.314226 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46810.4 LDB: =============== DONE WITH MIGRATION ================ 46810.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46469500 582.231 238.282 -74.3549 238.282 221.385 4.18199 -74.3549 4.18199 819.438 GPRESSURE: 46469500 676.715 54.123 56.1198 165.427 350.203 -0.683793 -79.1067 32.4696 663.83 PRESSAVG: 46469500 -27.2856 -19.3663 23.4591 -19.3663 12.1032 22.9329 23.4591 22.9329 1.241 GPRESSAVG: 46469500 -26.2933 -19.3524 23.6739 -19.8504 12.4277 21.2183 23.648 25.8851 2.08244 TIMING: 46469500 CPU: 46811.2, 0.00841581/step Wall: 46811.2, 0.00841581/step, 8.25334 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46469500 1900.1724 10358.0339 6867.7777 84.2095 -67903.3170 -497.1135 0.0000 0.0000 22107.0897 -27083.1472 312.4064 -49190.2369 -26915.2159 311.1045 541.0179 563.5829 311922.1547 -4.6471 -3.9277 WRITING COORDINATES TO DCD FILE AT STEP 46470000 WRITING COORDINATES TO RESTART FILE AT STEP 46470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46470000 338.372 110.741 -310.82 110.741 245.498 25.2408 -310.82 25.2408 133.507 GPRESSURE: 46470000 317.912 51.7397 -429.642 63.3493 244.049 56.4648 -106.859 -90.6052 102.283 PRESSAVG: 46470000 38.5761 4.5776 -20.8378 4.5776 -4.58524 10.3837 -20.8378 10.3837 13.5988 GPRESSAVG: 46470000 39.7987 2.35794 -19.714 3.88217 -3.95173 12.1593 -20.2768 9.40088 12.6977 TIMING: 46470000 CPU: 46815.5, 0.00857258/step Wall: 46815.5, 0.00857258/step, 8.40589 hours remaining, 3851.933594 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: 46470000 1850.4389 10349.0491 6836.0589 75.9528 -67926.2897 -672.6807 0.0000 0.0000 21954.4266 -27533.0441 310.2491 -49487.4707 -27360.5696 309.5346 239.1257 221.4148 310442.1962 15.8632 16.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46470000 PRESSURE: 46470500 -243.053 89.7383 362.719 89.7383 -18.3985 -462.235 362.719 -462.235 -249.801 GPRESSURE: 46470500 -300.587 70.2952 324.365 201.637 47.5869 -467.658 247.277 -324.318 -211.71 PRESSAVG: 46470500 6.30652 24.7893 15.2272 24.7893 19.9251 29.6117 15.2272 29.6117 -19.7286 GPRESSAVG: 46470500 4.78049 23.6943 16.9588 23.8476 21.7524 28.6462 18.2559 33.716 -19.3541 TIMING: 46470500 CPU: 46819.8, 0.0086519/step Wall: 46819.8, 0.0086519/step, 8.48247 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46470500 1912.4282 10393.6134 6839.2741 89.5617 -67917.1709 -553.5869 0.0000 0.0000 21873.7914 -27362.0890 309.1096 -49235.8804 -27190.6165 309.5646 -170.4174 -154.9034 311268.5695 2.1677 2.3929 LDB: ============= START OF LOAD BALANCING ============== 46823.8 LDB: ============== END OF LOAD BALANCING =============== 46823.8 LDB: =============== DONE WITH MIGRATION ================ 46823.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46824.1 LDB: Largest compute 1998 load 0.038333 is 12.9% of average load 0.296095 LDB: Average compute 0.010176 is 3.4% of average load 0.296095 LDB: TIME 46824.1 LOAD: AVG 0.296095 MAX 0.328244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46824.2 LOAD: AVG 0.296095 MAX 0.328244 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46824.2 LOAD: AVG 0.296095 MAX 0.312286 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46824.2 LDB: =============== DONE WITH MIGRATION ================ 46824.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46471000 61.2861 322.409 439.486 322.409 232.14 123.337 439.486 123.337 579.992 GPRESSURE: 46471000 -17.3992 229.331 302.836 283.461 325.56 113.04 379.539 240.419 576.654 PRESSAVG: 46471000 -9.84151 69.7354 -30.7943 69.7354 29.1813 48.8124 -30.7943 48.8124 -4.97115 GPRESSAVG: 46471000 -10.5223 71.0739 -30.5356 69.6299 28.0755 49.5156 -33.0324 49.3222 -6.27946 TIMING: 46471000 CPU: 46824.1, 0.00852836/step Wall: 46824.1, 0.00852836/step, 8.36016 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46471000 1830.7809 10345.2104 6834.8165 98.0741 -67572.9832 -691.9527 0.0000 0.0000 21806.1606 -27349.8933 308.1539 -49156.0539 -27170.1708 309.5557 291.1395 294.9382 310701.4658 4.7895 3.7579 PRESSURE: 46471500 -386.781 -64.4355 97.5897 -64.4355 233.317 -241.634 97.5897 -241.634 113.144 GPRESSURE: 46471500 -198.153 -49.8341 102.347 99.17 111.682 -151.715 165.824 -66.3663 122.061 PRESSAVG: 46471500 7.92582 76.6207 34.1705 76.6207 -30.3732 1.40201 34.1705 1.40201 0.748496 GPRESSAVG: 46471500 7.46395 79.2417 34.9879 76.8717 -29.8671 1.69898 36.2226 -0.986876 1.84927 TIMING: 46471500 CPU: 46828.3, 0.00845215/step Wall: 46828.3, 0.00845215/step, 8.28428 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46471500 1862.8413 10246.6654 6853.6128 98.9394 -67790.0865 -616.8005 0.0000 0.0000 22041.7755 -27303.0526 311.4835 -49344.8281 -27126.0617 309.9727 -13.4398 11.8630 311253.0637 -7.2330 -6.8513 PRESSURE: 46472000 -527.37 -108.076 -407.518 -108.076 -706.624 401.579 -407.518 401.579 4.65444 GPRESSURE: 46472000 -538.005 -162.503 -519.303 -271.351 -546.271 324.202 -492.221 448.845 -42.7851 PRESSAVG: 46472000 -21.7269 -2.49858 55.1343 -2.49858 20.5002 -15.8013 55.1343 -15.8013 -12.1861 GPRESSAVG: 46472000 -21.7782 -3.16014 55.9097 -3.14691 21.4267 -17.0852 53.3203 -12.6571 -11.908 TIMING: 46472000 CPU: 46832.6, 0.00858/step Wall: 46832.6, 0.00858/step, 8.4084 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46472000 1870.9223 10298.7675 6831.1094 84.6982 -67646.9538 -708.5670 0.0000 0.0000 22014.1677 -27255.8556 311.0933 -49270.0234 -27092.6448 309.6948 -409.7800 -375.6871 312348.5480 -4.4709 -4.0865 LDB: ============= START OF LOAD BALANCING ============== 46837.4 LDB: ============== END OF LOAD BALANCING =============== 46837.4 LDB: =============== DONE WITH MIGRATION ================ 46837.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46837.8 LDB: Largest compute 952 load 0.037053 is 12.5% of average load 0.295720 LDB: Average compute 0.010140 is 3.4% of average load 0.295720 LDB: TIME 46837.8 LOAD: AVG 0.29572 MAX 0.324594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46837.8 LOAD: AVG 0.29572 MAX 0.324594 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46837.8 LOAD: AVG 0.29572 MAX 0.311398 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46837.8 LDB: =============== DONE WITH MIGRATION ================ 46837.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46472500 -382.057 -347.37 -3.05936 -347.37 303.324 71.7283 -3.05936 71.7283 -86.6884 GPRESSURE: 46472500 -265.978 -120.403 76.9132 -365.837 268.031 216.742 -69.1433 6.83987 -109.941 PRESSAVG: 46472500 -29.4618 -12.1405 30.0428 -12.1405 -18.4707 8.77982 30.0428 8.77982 29.6293 GPRESSAVG: 46472500 -28.624 -12.0881 30.0497 -9.79604 -18.3727 10.7358 28.7895 8.53821 30.3009 TIMING: 46472500 CPU: 46836.9, 0.0084851/step Wall: 46836.9, 0.0084851/step, 8.31422 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46472500 1863.8557 10349.0534 6857.0096 85.6964 -67840.2391 -509.5263 0.0000 0.0000 22043.5035 -27150.6467 311.5079 -49194.1503 -26983.0473 310.3492 -55.1404 -35.9624 312949.7348 -6.1010 -5.5653 PRESSURE: 46473000 221.06 274.602 83.7161 274.602 -27.7945 200.983 83.7161 200.983 -234.163 GPRESSURE: 46473000 79.2994 103.554 55.3231 214.412 161.984 208.225 267.878 162.285 -247.146 PRESSAVG: 46473000 -76.8452 35.3449 12.1935 35.3449 25.7238 19.6147 12.1935 19.6147 7.32635 GPRESSAVG: 46473000 -77.0668 36.0989 12.4893 34.7071 28.2142 21.0259 12.9934 19.8456 7.8643 TIMING: 46473000 CPU: 46841, 0.00834691/step Wall: 46841, 0.00834692/step, 8.17766 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46473000 1835.7927 10425.0399 6816.7919 81.9490 -67909.1557 -609.4040 0.0000 0.0000 22054.4888 -27304.4973 311.6631 -49358.9861 -27132.3567 310.3011 -13.6325 -1.9542 311593.3238 -14.5984 -13.6628 PRESSURE: 46473500 -320.778 -267.662 274.089 -267.662 515.451 169.919 274.089 169.919 243.864 GPRESSURE: 46473500 -190.014 -322.461 153.434 -266.9 430.586 218.024 498.133 22.1377 304.905 PRESSAVG: 46473500 -98.8419 -11.7372 -22.9447 -11.7372 45.8546 -33.5717 -22.9447 -33.5717 -23.7655 GPRESSAVG: 46473500 -99.7346 -9.6789 -22.3022 -11.1616 44.1047 -34.2108 -24.3531 -31.9479 -22.96 TIMING: 46473500 CPU: 46845.2, 0.00839963/step Wall: 46845.2, 0.00839963/step, 8.22814 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46473500 1887.8066 10429.8441 6879.7620 76.0637 -68040.8642 -345.3222 0.0000 0.0000 21881.9431 -27230.7669 309.2248 -49112.7100 -27058.0354 309.2420 146.1789 181.8258 311109.6998 -25.5843 -26.1966 LDB: ============= START OF LOAD BALANCING ============== 46850.8 LDB: ============== END OF LOAD BALANCING =============== 46850.8 LDB: =============== DONE WITH MIGRATION ================ 46850.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46851.2 LDB: Largest compute 2942 load 0.039119 is 13.2% of average load 0.296655 LDB: Average compute 0.010189 is 3.4% of average load 0.296655 LDB: TIME 46851.2 LOAD: AVG 0.296655 MAX 0.318726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46851.2 LOAD: AVG 0.296655 MAX 0.318726 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46851.2 LOAD: AVG 0.296655 MAX 0.312913 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46851.2 LDB: =============== DONE WITH MIGRATION ================ 46851.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46474000 163.759 -16.0854 -169.579 -16.0854 -61.9611 159.426 -169.579 159.426 -316.348 GPRESSURE: 46474000 199.175 139.65 -251.514 19.2913 116.73 243.045 -124.666 -47.7353 -511.014 PRESSAVG: 46474000 77.179 26.0232 -6.96559 26.0232 -21.1021 103.902 -6.96559 103.902 -18.5791 GPRESSAVG: 46474000 76.3812 24.3532 -5.83927 28.6226 -18.8762 104.678 -7.84781 103.66 -17.0981 TIMING: 46474000 CPU: 46849.4, 0.00838296/step Wall: 46849.4, 0.00838296/step, 8.21064 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46474000 1836.1698 10396.5137 6856.1236 76.1906 -67607.7990 -665.2255 0.0000 0.0000 21793.2998 -27314.7271 307.9721 -49108.0269 -27147.6787 309.4727 -71.5168 -65.0364 312244.4584 12.4993 13.4689 PRESSURE: 46474500 423.285 7.28663 -66.8892 7.28663 553.861 359.27 -66.8892 359.27 85.1513 GPRESSURE: 46474500 511.565 -163.798 -243.688 110.432 472.516 373.373 -168.316 455.507 94.7677 PRESSAVG: 46474500 -39.8892 -24.3549 -27.4203 -24.3549 66.8341 112.565 -27.4203 112.565 -23.0307 GPRESSAVG: 46474500 -40.0541 -22.6085 -26.888 -24.4523 67.4364 112.944 -26.0103 112.211 -24.1698 TIMING: 46474500 CPU: 46853.6, 0.00833294/step Wall: 46853.6, 0.00833294/step, 8.16049 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46474500 1838.4735 10297.2609 6833.7605 83.7447 -67701.6962 -597.8985 0.0000 0.0000 22111.9789 -27134.3761 312.4755 -49246.3551 -26962.0960 310.4201 354.0992 359.6162 312141.9849 1.3048 1.0708 WRITING COORDINATES TO DCD FILE AT STEP 46475000 WRITING COORDINATES TO RESTART FILE AT STEP 46475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46475000 284.424 376.14 -169.273 376.14 427.717 -423.244 -169.273 -423.244 324.534 GPRESSURE: 46475000 404.439 265.097 -243.914 421.493 407.105 -429.525 -218.986 -127.794 274.531 PRESSAVG: 46475000 2.51209 6.80554 -2.57582 6.80554 57.1149 47.0511 -2.57582 47.0511 19.0036 GPRESSAVG: 46475000 2.22802 3.57522 -2.96456 8.79725 58.6625 45.0827 -2.41713 49.2665 17.9715 TIMING: 46475000 CPU: 46857.8, 0.008409/step Wall: 46857.8, 0.008409/step, 8.23381 hours remaining, 3851.933594 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: 46475000 1844.7368 10237.6351 6893.1022 81.0857 -67781.5663 -615.3144 0.0000 0.0000 21979.5938 -27360.7271 310.6047 -49340.3209 -27186.2384 310.6836 345.5582 362.0248 310320.7871 26.2102 26.2873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46475000 PRESSURE: 46475500 350.835 99.2656 -204.692 99.2656 540.304 -211.771 -204.692 -211.771 42.2988 GPRESSURE: 46475500 359.858 129.862 -117.369 -9.44635 591.624 -194.914 -137.571 -328.224 49.8084 PRESSAVG: 46475500 -19.2692 -24.9756 -4.37669 -24.9756 -49.2126 60.8802 -4.37669 60.8802 -10.5769 GPRESSAVG: 46475500 -17.4196 -25.8008 -1.51315 -24.6197 -49.0082 60.1808 -2.65699 61.8664 -13.005 TIMING: 46475500 CPU: 46862, 0.00848789/step Wall: 46862, 0.00848789/step, 8.30988 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46475500 1865.7002 10302.6075 6798.9820 86.4253 -67441.5395 -683.2897 0.0000 0.0000 21772.8943 -27298.2199 307.6838 -49071.1142 -27126.8362 308.8006 311.1457 333.7635 310831.1643 -26.3529 -26.4776 LDB: ============= START OF LOAD BALANCING ============== 46864.3 LDB: ============== END OF LOAD BALANCING =============== 46864.3 LDB: =============== DONE WITH MIGRATION ================ 46864.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46864.6 LDB: Largest compute 1378 load 0.037828 is 12.8% of average load 0.296580 LDB: Average compute 0.010228 is 3.4% of average load 0.296580 LDB: TIME 46864.6 LOAD: AVG 0.29658 MAX 0.328839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46864.6 LOAD: AVG 0.29658 MAX 0.328839 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46864.6 LOAD: AVG 0.29658 MAX 0.31266 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46864.6 LDB: =============== DONE WITH MIGRATION ================ 46864.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46476000 -321.604 -5.19953 150.318 -5.19953 259.474 -176.506 150.318 -176.506 -600.671 GPRESSURE: 46476000 -219.644 43.9126 208.632 -29.8019 239.713 -301.448 -7.97577 -149.814 -646.107 PRESSAVG: 46476000 -3.98621 -50.5425 53.9359 -50.5425 12.4277 -0.200652 53.9359 -0.200652 18.8484 GPRESSAVG: 46476000 -2.95094 -50.4594 52.8655 -49.5583 11.6581 0.721619 52.3854 -0.832599 17.2633 TIMING: 46476000 CPU: 46866.3, 0.00841234/step Wall: 46866.3, 0.00841234/step, 8.23475 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46476000 1911.5138 10383.8647 6801.9481 89.4771 -67629.2495 -634.7031 0.0000 0.0000 22107.7002 -26969.4486 312.4151 -49077.1489 -26794.8883 311.5161 -220.9338 -208.6793 311898.0566 9.0966 8.6568 PRESSURE: 46476500 126.393 -71.2755 121.201 -71.2755 72.402 236.194 121.201 236.194 219.497 GPRESSURE: 46476500 103.256 -78.4486 79.3998 -61.2727 167.803 265.811 215.228 262.899 174.655 PRESSAVG: 46476500 -19.7061 -42.2866 -0.640497 -42.2866 -13.5297 37.9847 -0.640497 37.9847 -18.303 GPRESSAVG: 46476500 -19.7331 -41.2995 -0.247739 -41.0337 -13.3276 36.6031 -1.20449 35.3107 -18.2494 TIMING: 46476500 CPU: 46870.4, 0.00836554/step Wall: 46870.4, 0.00836554/step, 8.18777 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46476500 1851.1057 10251.9957 6902.3715 80.5442 -67595.7754 -628.6933 0.0000 0.0000 21915.3950 -27223.0566 309.6975 -49138.4516 -27043.2134 309.9911 139.4308 148.5714 310349.1296 -17.1796 -17.1034 PRESSURE: 46477000 520.495 480.99 -90.133 480.99 723.184 -24.388 -90.133 -24.388 283.834 GPRESSURE: 46477000 577.078 459.42 -167.676 296.641 693.192 -151.978 -183.136 -0.889493 341.769 PRESSAVG: 46477000 35.0194 -4.75314 -20.5325 -4.75314 25.3467 43.9904 -20.5325 43.9904 31.8349 GPRESSAVG: 46477000 34.0495 -5.18272 -19.575 -4.62492 23.1066 43.4586 -20.6561 43.291 32.8513 TIMING: 46477000 CPU: 46874.6, 0.00839132/step Wall: 46874.6, 0.00839132/step, 8.21184 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46477000 1862.2275 10386.1903 6820.0713 81.4797 -67730.2121 -516.7529 0.0000 0.0000 22046.3835 -27050.6128 311.5486 -49096.9962 -26878.6688 310.2217 509.1708 537.3463 310411.7670 30.7337 30.0025 LDB: ============= START OF LOAD BALANCING ============== 46877.7 LDB: ============== END OF LOAD BALANCING =============== 46877.7 LDB: =============== DONE WITH MIGRATION ================ 46877.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46878 LDB: Largest compute 2941 load 0.040238 is 13.6% of average load 0.296895 LDB: Average compute 0.010192 is 3.4% of average load 0.296895 LDB: TIME 46878.1 LOAD: AVG 0.296895 MAX 0.327163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46878.1 LOAD: AVG 0.296895 MAX 0.327163 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46878.1 LOAD: AVG 0.296895 MAX 0.313093 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46878.1 LDB: =============== DONE WITH MIGRATION ================ 46878.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46477500 -68.5302 -13.6902 65.2151 -13.6902 149.433 -332.786 65.2151 -332.786 128.485 GPRESSURE: 46477500 -110.166 -111.333 2.86782 -187.527 84.3973 -411.689 -31.6223 -231.607 215.561 PRESSAVG: 46477500 9.31138 -37.1702 -5.45201 -37.1702 -23.1307 -3.15384 -5.45201 -3.15384 -44.498 GPRESSAVG: 46477500 10.623 -37.3601 -2.00773 -34.2022 -20.3751 -2.58002 -5.94514 -4.6022 -44.7888 TIMING: 46477500 CPU: 46878.8, 0.00840374/step Wall: 46878.8, 0.00840374/step, 8.22283 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46477500 1877.8148 10388.5735 6878.2754 89.6518 -67546.7806 -676.0106 0.0000 0.0000 21881.1557 -27107.3200 309.2137 -48988.4757 -26940.8576 311.0971 69.7961 63.2641 311343.8535 -19.4391 -18.1803 PRESSURE: 46478000 -257.37 385.936 -333.234 385.936 157.972 -292.065 -333.234 -292.065 357.749 GPRESSURE: 46478000 -278.915 229.807 -262.547 338.883 207.713 -296.79 -271.778 -155.681 406.213 PRESSAVG: 46478000 -6.74442 48.9515 -46.4141 48.9515 -2.90403 33.2972 -46.4141 33.2972 -10.2271 GPRESSAVG: 46478000 -6.86294 48.1059 -47.5077 46.5263 -1.60512 32.724 -45.6481 35.4319 -10.0181 TIMING: 46478000 CPU: 46883, 0.0083491/step Wall: 46883, 0.0083491/step, 8.1682 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46478000 1853.8064 10362.3076 6833.7606 95.8956 -67716.8355 -619.4825 0.0000 0.0000 21928.5090 -27262.0387 309.8828 -49190.5478 -27083.5591 311.0508 86.1170 111.6702 311160.3232 -6.6252 -6.1620 PRESSURE: 46478500 130.386 326.809 -79.4064 326.809 36.0716 90.0126 -79.4064 90.0126 -454.986 GPRESSURE: 46478500 84.798 371.006 -18.0634 212.62 61.2914 -52.1541 81.5143 -1.69256 -394.473 PRESSAVG: 46478500 3.94847 -66.7489 6.81777 -66.7489 7.89412 20.5974 6.81777 20.5974 16.0678 GPRESSAVG: 46478500 3.91075 -66.2499 6.06598 -67.248 5.98705 20.9512 4.86621 19.802 16.6772 TIMING: 46478500 CPU: 46887.2, 0.00838035/step Wall: 46887.2, 0.00838035/step, 8.19762 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46478500 1881.4256 10395.7827 6890.5967 78.7381 -67655.4440 -581.2260 0.0000 0.0000 21902.5882 -27087.5388 309.5165 -48990.1270 -26925.0794 310.7778 -96.1763 -82.7944 310936.8683 9.3035 8.8583 LDB: ============= START OF LOAD BALANCING ============== 46891.1 LDB: ============== END OF LOAD BALANCING =============== 46891.1 LDB: =============== DONE WITH MIGRATION ================ 46891.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46891.5 LDB: Largest compute 3204 load 0.039663 is 13.4% of average load 0.296697 LDB: Average compute 0.010220 is 3.4% of average load 0.296697 LDB: TIME 46891.5 LOAD: AVG 0.296697 MAX 0.329068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46891.5 LOAD: AVG 0.296697 MAX 0.329068 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46891.5 LOAD: AVG 0.296697 MAX 0.312297 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46891.5 LDB: =============== DONE WITH MIGRATION ================ 46891.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46479000 -26.7245 -125.425 203.409 -125.425 -557.888 -260.433 203.409 -260.433 -667.745 GPRESSURE: 46479000 -49.763 -171.545 133.863 39.7521 -425.642 24.0338 143.665 -432.706 -695.378 PRESSAVG: 46479000 -0.224033 21.4664 29.5366 21.4664 18.7117 27.7101 29.5366 27.7101 16.16 GPRESSAVG: 46479000 -0.305595 23.6176 30.7364 23.1383 19.4164 25.3016 26.357 26.0108 15.3413 TIMING: 46479000 CPU: 46891.4, 0.00840898/step Wall: 46891.4, 0.00840898/step, 8.22445 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46479000 1888.6222 10493.5720 6818.9388 79.0330 -67646.9626 -658.8692 0.0000 0.0000 21747.5216 -27278.1443 307.3252 -49025.6659 -27115.7725 309.4139 -417.4526 -390.2611 311996.3862 11.5492 11.4840 PRESSURE: 46479500 467.161 168.157 356.936 168.157 -3.92945 50.0555 356.936 50.0555 -263.972 GPRESSURE: 46479500 496.767 -60.8975 204.563 204.946 -19.4317 63.2823 174.508 78.3993 -252.696 PRESSAVG: 46479500 144.298 25.3805 12.4955 25.3805 -154.656 23.4451 12.4955 23.4451 -23.4743 GPRESSAVG: 46479500 144.078 23.6261 12.2309 25.9024 -153.016 23.2947 11.3699 23.5544 -22.4131 TIMING: 46479500 CPU: 46895.6, 0.00834673/step Wall: 46895.6, 0.00834673/step, 8.1624 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46479500 1851.3849 10436.8360 6782.4667 88.3951 -67891.2425 -498.5881 0.0000 0.0000 21839.4428 -27391.3051 308.6242 -49230.7478 -27214.1424 309.8527 66.4198 74.8799 311318.8267 -11.2776 -10.4501 WRITING COORDINATES TO DCD FILE AT STEP 46480000 WRITING COORDINATES TO RESTART FILE AT STEP 46480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46480000 -632.514 134.539 290.072 134.539 -544.958 -155.921 290.072 -155.921 -206.579 GPRESSURE: 46480000 -602.24 -100.953 193.99 177.06 -532.198 -280.653 109.267 -165.201 -212.491 PRESSAVG: 46480000 42.805 74.4522 -17.7691 74.4522 -15.8626 -3.00418 -17.7691 -3.00418 8.78222 GPRESSAVG: 46480000 42.2258 75.9696 -17.7243 74.6569 -15.6229 -1.84842 -17.3399 -5.4341 8.74332 TIMING: 46480000 CPU: 46899.8, 0.00837473/step Wall: 46899.8, 0.00837473/step, 8.18862 hours remaining, 3851.933594 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: 46480000 1870.7394 10259.3847 6826.1776 90.7147 -67395.3332 -881.8586 0.0000 0.0000 21905.3712 -27324.8042 309.5559 -49230.1755 -27149.1078 310.0271 -461.3503 -448.9764 311577.4814 11.9082 11.7821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46480000 LDB: ============= START OF LOAD BALANCING ============== 46904.5 LDB: ============== END OF LOAD BALANCING =============== 46904.5 LDB: =============== DONE WITH MIGRATION ================ 46904.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46904.8 LDB: Largest compute 131 load 0.040313 is 13.6% of average load 0.296850 LDB: Average compute 0.010215 is 3.4% of average load 0.296850 LDB: TIME 46904.8 LOAD: AVG 0.29685 MAX 0.323358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46904.8 LOAD: AVG 0.29685 MAX 0.323358 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46904.8 LOAD: AVG 0.29685 MAX 0.312954 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46904.9 LDB: =============== DONE WITH MIGRATION ================ 46904.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46480500 501.11 -91.1225 -37.9446 -91.1225 400.075 105.482 -37.9446 105.482 -126.034 GPRESSURE: 46480500 436.769 -103.131 -83.8839 -227.909 551.48 24.4453 48.7364 38.6505 -138.055 PRESSAVG: 46480500 55.4744 -10.6811 -39.6399 -10.6811 -2.6361 -18.3684 -39.6399 -18.3684 41.5002 GPRESSAVG: 46480500 56.0414 -8.71904 -39.8364 -12.0662 -1.03197 -18.3911 -40.0378 -17.6938 41.5037 TIMING: 46480500 CPU: 46904, 0.00839581/step Wall: 46904, 0.00839581/step, 8.20807 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46480500 1860.6189 10303.6150 6867.3003 74.3639 -67662.4099 -703.0624 0.0000 0.0000 21894.6816 -27364.8926 309.4048 -49259.5742 -27200.8607 309.5420 258.3838 283.3980 309886.3659 31.4461 32.1710 PRESSURE: 46481000 384.649 -168.212 755.924 -168.212 19.1387 -163.428 755.924 -163.428 463.789 GPRESSURE: 46481000 405.162 -144.016 870.929 -70.085 156.563 -243.926 571.454 -209.018 358.42 PRESSAVG: 46481000 33.2878 -0.841933 -81.6053 -0.841933 -50.4673 19.8124 -81.6053 19.8124 12.4419 GPRESSAVG: 46481000 33.1369 -3.86934 -81.5191 -1.52061 -50.7181 19.4252 -81.7201 18.9785 11.356 TIMING: 46481000 CPU: 46908.1, 0.00831355/step Wall: 46908.1, 0.00831355/step, 8.12649 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46481000 1927.5486 10404.5534 6806.6068 76.8428 -67912.7234 -559.4434 0.0000 0.0000 21987.7115 -27268.9038 310.7195 -49256.6153 -27100.4262 310.1846 289.1920 306.7151 311623.8328 -1.5792 -2.0751 PRESSURE: 46481500 279.215 525.459 -139.511 525.459 28.8255 -49.4406 -139.511 -49.4406 659.64 GPRESSURE: 46481500 221.98 291.467 -139.851 523.314 190.49 -62.4837 12.0297 -200.257 569.041 PRESSAVG: 46481500 100.567 -22.6765 38.1864 -22.6765 -54.5866 -56.3514 38.1864 -56.3514 12.1047 GPRESSAVG: 46481500 100.259 -21.5277 39.3058 -22.1014 -55.079 -56.5934 39.0097 -55.9025 12.4148 TIMING: 46481500 CPU: 46912.3, 0.00831544/step Wall: 46912.3, 0.00831544/step, 8.12719 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46481500 1895.1128 10269.2245 6835.1104 88.5787 -67772.0624 -596.6240 0.0000 0.0000 21930.4068 -27350.2532 309.9097 -49280.6600 -27172.1009 310.1052 322.5602 327.1703 311529.3233 19.3619 19.1983 LDB: ============= START OF LOAD BALANCING ============== 46917.8 LDB: ============== END OF LOAD BALANCING =============== 46917.8 LDB: =============== DONE WITH MIGRATION ================ 46917.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46918.2 LDB: Largest compute 754 load 0.037676 is 12.7% of average load 0.297172 LDB: Average compute 0.010224 is 3.4% of average load 0.297172 LDB: TIME 46918.2 LOAD: AVG 0.297172 MAX 0.321349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46918.2 LOAD: AVG 0.297172 MAX 0.321349 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46918.2 LOAD: AVG 0.297172 MAX 0.313467 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46918.2 LDB: =============== DONE WITH MIGRATION ================ 46918.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46482000 -64.9116 -130.414 -37.3771 -130.414 28.7842 197.471 -37.3771 197.471 1090.49 GPRESSURE: 46482000 7.97816 60.9665 29.3903 -364.369 138.796 132.977 -69.0792 -85.4743 930.945 PRESSAVG: 46482000 73.2987 3.31193 -83.3352 3.31193 -22.4527 -62.2508 -83.3352 -62.2508 -4.26698 GPRESSAVG: 46482000 72.1388 3.29735 -83.3926 4.17062 -22.3618 -59.9866 -85.0141 -63.2897 -4.78136 TIMING: 46482000 CPU: 46916.5, 0.0083579/step Wall: 46916.5, 0.0083579/step, 8.16753 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46482000 1865.2512 10429.5290 6803.8843 87.9815 -67931.9500 -647.8031 0.0000 0.0000 22059.0125 -27334.0946 311.7270 -49393.1071 -27154.8844 310.0169 351.4546 359.2397 310088.1641 15.5263 14.9986 PRESSURE: 46482500 335.579 -355.444 -161.292 -355.444 -160.606 45.7169 -161.292 45.7169 418.13 GPRESSURE: 46482500 394.515 -250.544 -143.766 -413.111 -99.5419 -6.08447 -171.765 304.508 355.124 PRESSAVG: 46482500 18.9112 3.02666 -37.3628 3.02666 -45.6321 -30.264 -37.3628 -30.264 1.31568 GPRESSAVG: 46482500 18.8477 1.57089 -36.4453 1.79633 -47.0854 -28.7748 -39.5079 -27.0699 1.49798 TIMING: 46482500 CPU: 46920.6, 0.0083434/step Wall: 46920.6, 0.0083434/step, 8.1522 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46482500 1878.0461 10425.8735 6819.8738 89.4571 -67842.2877 -629.6217 0.0000 0.0000 21948.4832 -27310.1758 310.1651 -49258.6590 -27145.1091 308.9096 197.7011 216.6991 311313.8023 -8.4684 -8.9132 PRESSURE: 46483000 -378.57 26.6961 393.525 26.6961 -494.13 -219.544 393.525 -219.544 -293.329 GPRESSURE: 46483000 -326.773 144.129 322.592 -28.9259 -422.695 -118.363 309.106 -194.588 -364.659 PRESSAVG: 46483000 42.3348 -1.91424 -15.1838 -1.91424 -30.047 11.9738 -15.1838 11.9738 2.14242 GPRESSAVG: 46483000 42.5983 -0.866764 -17.4581 -1.69135 -31.9889 12.2349 -15.2282 11.3748 2.21586 TIMING: 46483000 CPU: 46924.8, 0.0084256/step Wall: 46924.8, 0.0084256/step, 8.23135 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46483000 1841.5626 10439.5108 6870.2836 93.0107 -67531.4154 -670.3472 0.0000 0.0000 21857.9605 -27099.4344 308.8859 -48957.3950 -26932.1652 310.0183 -388.6763 -371.3759 312354.0887 4.8101 4.2751 PRESSURE: 46483500 253.678 237.115 86.6869 237.115 37.2665 -133.343 86.6869 -133.343 161.321 GPRESSURE: 46483500 48.6345 219.999 180.801 126.217 303.791 -57.9727 49.6083 -224.183 177.622 PRESSAVG: 46483500 15.846 -34.0224 -53.5715 -34.0224 41.7752 28.4877 -53.5715 28.4877 13.2869 GPRESSAVG: 46483500 17.2668 -33.4379 -52.735 -35.6968 41.6959 28.7485 -50.7437 29.0844 11.8779 TIMING: 46483500 CPU: 46929, 0.00835757/step Wall: 46929, 0.00835757/step, 8.16372 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46483500 1913.3449 10599.8519 6845.3631 90.2172 -67828.1932 -466.9061 0.0000 0.0000 21947.0810 -26899.2413 310.1453 -48846.3223 -26740.6023 310.9082 150.7551 176.6822 311516.1920 23.6360 23.6135 LDB: ============= START OF LOAD BALANCING ============== 46931.3 LDB: ============== END OF LOAD BALANCING =============== 46931.3 LDB: =============== DONE WITH MIGRATION ================ 46931.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46931.6 LDB: Largest compute 2942 load 0.040077 is 13.5% of average load 0.296435 LDB: Average compute 0.010178 is 3.4% of average load 0.296435 LDB: TIME 46931.6 LOAD: AVG 0.296435 MAX 0.322094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46931.6 LOAD: AVG 0.296435 MAX 0.322094 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46931.6 LOAD: AVG 0.296435 MAX 0.312638 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46931.6 LDB: =============== DONE WITH MIGRATION ================ 46931.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46484000 414.615 42.7403 -93.9354 42.7403 655.711 216.614 -93.9354 216.614 220.256 GPRESSURE: 46484000 600.546 194.779 -99.9489 152.349 586.724 214.641 -160.701 -6.96663 145.76 PRESSAVG: 46484000 33.2056 -78.6876 7.26163 -78.6876 -6.50671 -18.7692 7.26163 -18.7692 22.7911 GPRESSAVG: 46484000 34.6597 -76.8787 7.35296 -79.8753 -4.45036 -18.072 7.9405 -18.3207 23.4321 TIMING: 46484000 CPU: 46933.2, 0.00834978/step Wall: 46933.2, 0.00834978/step, 8.15495 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46484000 1891.7677 10445.1644 6881.9219 75.2648 -67522.9772 -618.4355 0.0000 0.0000 22159.5810 -26687.7129 313.1482 -48847.2939 -26516.4976 312.2608 430.1943 444.3434 310593.7516 16.4966 17.8805 PRESSURE: 46484500 103.871 236.918 216.475 236.918 -119.961 -12.926 216.475 -12.926 -382.067 GPRESSURE: 46484500 63.5321 101.403 404.955 186.687 -109.786 -25.265 201.945 113.357 -266.252 PRESSAVG: 46484500 29.1869 16.5348 4.01181 16.5348 -6.402 -18.1911 4.01181 -18.1911 -19.6809 GPRESSAVG: 46484500 27.9617 14.7419 4.07133 17.3822 -7.60624 -20.4653 4.10489 -21.2628 -19.815 TIMING: 46484500 CPU: 46937.4, 0.00837008/step Wall: 46937.4, 0.00837008/step, 8.17362 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46484500 1871.1699 10573.2588 6895.0310 91.5645 -67372.6610 -715.7956 0.0000 0.0000 22047.9151 -26609.5172 311.5702 -48657.4323 -26433.2349 312.5813 -132.7191 -104.1685 311184.2527 1.0346 0.1801 WRITING COORDINATES TO DCD FILE AT STEP 46485000 WRITING COORDINATES TO RESTART FILE AT STEP 46485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46485000 236.984 257.036 84.4856 257.036 165.235 -364.829 84.4856 -364.829 171.252 GPRESSURE: 46485000 163.451 497.24 90.613 221.938 254.036 -193.733 -55.6517 -188.487 200.839 PRESSAVG: 46485000 47.0628 -49.3323 7.77498 -49.3323 -28.7853 -60.9508 7.77498 -60.9508 12.4338 GPRESSAVG: 46485000 47.3666 -48.0664 9.7847 -49.115 -28.6759 -61.7103 8.17673 -61.2775 12.2736 TIMING: 46485000 CPU: 46941.6, 0.00853836/step Wall: 46941.6, 0.00853836/step, 8.33676 hours remaining, 3851.933594 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: 46485000 1914.8581 10280.1487 6886.5315 84.7442 -67990.7463 -413.3951 0.0000 0.0000 22145.6580 -27092.2008 312.9515 -49237.8588 -26914.7718 312.1586 191.1570 206.1085 310152.1103 10.2371 10.3214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46485000 LDB: ============= START OF LOAD BALANCING ============== 46944.8 LDB: ============== END OF LOAD BALANCING =============== 46944.8 LDB: =============== DONE WITH MIGRATION ================ 46944.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46945.2 LDB: Largest compute 2942 load 0.037713 is 12.7% of average load 0.297483 LDB: Average compute 0.010174 is 3.4% of average load 0.297483 LDB: TIME 46945.2 LOAD: AVG 0.297483 MAX 0.325637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46945.2 LOAD: AVG 0.297483 MAX 0.325637 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46945.2 LOAD: AVG 0.297483 MAX 0.313316 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46945.2 LDB: =============== DONE WITH MIGRATION ================ 46945.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46485500 -421.197 147.835 128.367 147.835 -226.012 433.751 128.367 433.751 -1131.21 GPRESSURE: 46485500 -392.019 2.67782 38.836 284.012 -63.7342 335.428 79.6599 377.866 -1262.55 PRESSAVG: 46485500 12.8883 41.8687 -27.4365 41.8687 -23.5092 15.5098 -27.4365 15.5098 15.8071 GPRESSAVG: 46485500 12.8083 39.5616 -27.8163 42.4014 -25.9291 15.7029 -26.1592 14.6899 15.1059 TIMING: 46485500 CPU: 46945.9, 0.00859862/step Wall: 46945.9, 0.00859862/step, 8.39441 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46485500 1868.8336 10343.4104 6812.9556 81.8378 -67612.7021 -570.0710 0.0000 0.0000 22012.7804 -27062.9553 311.0737 -49075.7357 -26897.3869 310.6745 -592.8052 -572.7663 313044.5209 1.7287 0.6617 PRESSURE: 46486000 -266.318 64.1108 -137.222 64.1108 265.19 -321.668 -137.222 -321.668 575.978 GPRESSURE: 46486000 -221.705 13.7896 -34.0055 49.243 200.013 -396.757 2.61849 -229.907 732.382 PRESSAVG: 46486000 13.1648 54.4161 -38.9761 54.4161 -27.595 25.2956 -38.9761 25.2956 -21.4372 GPRESSAVG: 46486000 13.0902 54.777 -40.1499 55.5156 -27.8959 23.7433 -38.5273 27.8713 -20.986 TIMING: 46486000 CPU: 46950.1, 0.00837408/step Wall: 46950.1, 0.00837408/step, 8.17403 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46486000 1811.6011 10434.2950 6804.8433 79.9426 -67834.6398 -454.0629 0.0000 0.0000 21967.3786 -27190.6422 310.4321 -49158.0208 -27024.3204 310.4533 191.6164 236.8967 312705.5263 -11.9558 -11.9306 PRESSURE: 46486500 210.463 133.629 295.887 133.629 50.194 -92.6582 295.887 -92.6582 121.754 GPRESSURE: 46486500 235.298 -27.5451 294.108 107.043 105.082 -4.89478 139.829 -41.887 54.0412 PRESSAVG: 46486500 41.1038 3.74234 39.0732 3.74234 -43.4309 -65.3544 39.0732 -65.3544 -40.3666 GPRESSAVG: 46486500 42.2561 2.59297 37.3501 4.06474 -41.3219 -64.5252 40.8063 -69.0882 -40.2469 TIMING: 46486500 CPU: 46954.3, 0.00836862/step Wall: 46954.3, 0.00836862/step, 8.16754 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46486500 1909.1373 10392.0792 6868.5574 82.7298 -67913.3250 -423.8679 0.0000 0.0000 21944.7672 -27139.9220 310.1126 -49084.6892 -26957.6196 311.1782 127.4701 131.4737 311602.5256 -14.2312 -13.1042 LDB: ============= START OF LOAD BALANCING ============== 46958.2 LDB: ============== END OF LOAD BALANCING =============== 46958.2 LDB: =============== DONE WITH MIGRATION ================ 46958.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46958.6 LDB: Largest compute 94 load 0.038644 is 13.0% of average load 0.297393 LDB: Average compute 0.010209 is 3.4% of average load 0.297393 LDB: TIME 46958.6 LOAD: AVG 0.297393 MAX 0.320822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46958.6 LOAD: AVG 0.297393 MAX 0.320822 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46958.6 LOAD: AVG 0.297393 MAX 0.313216 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46958.6 LDB: =============== DONE WITH MIGRATION ================ 46958.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46487000 -353.023 369.006 -105.428 369.006 -261.009 252.094 -105.428 252.094 -174.104 GPRESSURE: 46487000 -289.149 226.379 -9.20985 276.27 -244.125 184.451 -138.626 551.8 -168.131 PRESSAVG: 46487000 34.0413 -32.2265 3.85475 -32.2265 -36.5485 -59.7663 3.85475 -59.7663 33.1285 GPRESSAVG: 46487000 33.5316 -33.0593 4.80844 -31.9413 -35.189 -61.3522 2.26817 -60.2746 32.3286 TIMING: 46487000 CPU: 46958.5, 0.00840995/step Wall: 46958.5, 0.00840995/step, 8.20671 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46487000 1866.1541 10309.8302 6856.3327 71.6187 -67619.0109 -608.0758 0.0000 0.0000 22055.3767 -27067.7742 311.6757 -49123.1509 -26897.4494 310.6229 -262.7118 -233.8019 311194.7795 10.2071 10.2237 PRESSURE: 46487500 -347.865 -113.541 -159.067 -113.541 657.041 -156.25 -159.067 -156.25 618.147 GPRESSURE: 46487500 -55.9172 -275.01 -162.486 -15.3083 549.632 5.96027 -408.838 -186.355 416.508 PRESSAVG: 46487500 3.96108 -46.7848 -5.85976 -46.7848 -10.2701 -14.594 -5.85976 -14.594 28.8298 GPRESSAVG: 46487500 1.74026 -47.0088 -6.82356 -45.8556 -9.91142 -14.0273 -8.81445 -13.9768 27.348 TIMING: 46487500 CPU: 46962.7, 0.00838021/step Wall: 46962.7, 0.00838021/step, 8.17653 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46487500 1855.1295 10411.1763 6880.0575 100.7745 -67520.6522 -643.4607 0.0000 0.0000 21867.2443 -27049.7307 309.0171 -48916.9750 -26882.3712 310.3869 309.1076 303.4076 311468.6223 7.5069 6.3923 PRESSURE: 46488000 -614.746 -179.798 128.159 -179.798 411.58 36.9211 128.159 36.9211 647.594 GPRESSURE: 46488000 -577.209 -171.96 99.6706 -23.2762 431.601 -23.373 149.344 115.338 590.29 PRESSAVG: 46488000 -62.9416 48.2007 -28.4768 48.2007 80.6493 -43.0199 -28.4768 -43.0199 -4.07286 GPRESSAVG: 46488000 -62.1203 46.2865 -26.5145 45.617 77.0586 -42.4005 -27.7848 -43.2955 -3.27719 TIMING: 46488000 CPU: 46966.9, 0.00841112/step Wall: 46966.9, 0.00841112/step, 8.20552 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46488000 1781.5310 10471.1011 6890.8631 64.1390 -67596.0655 -699.7645 0.0000 0.0000 21888.0390 -27200.1567 309.3109 -49088.1957 -27028.6007 310.3229 148.1422 148.2275 311703.5106 4.5449 3.8870 LDB: ============= START OF LOAD BALANCING ============== 46971.7 LDB: ============== END OF LOAD BALANCING =============== 46971.7 LDB: =============== DONE WITH MIGRATION ================ 46971.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46972 LDB: Largest compute 2942 load 0.040575 is 13.7% of average load 0.296098 LDB: Average compute 0.010156 is 3.4% of average load 0.296098 LDB: TIME 46972 LOAD: AVG 0.296098 MAX 0.319181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46972 LOAD: AVG 0.296098 MAX 0.319181 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46972 LOAD: AVG 0.296098 MAX 0.31216 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46972 LDB: =============== DONE WITH MIGRATION ================ 46972 Info: useSync: 1 useProxySync: 0 PRESSURE: 46488500 -583.63 -204.424 -97.2367 -204.424 -320.021 138.798 -97.2367 138.798 108.156 GPRESSURE: 46488500 -606.667 -172.929 14.955 -60.2355 -273.58 144.898 -228.316 172.268 151.176 PRESSAVG: 46488500 -78.1722 -32.0144 -48.9733 -32.0144 37.4413 -33.5673 -48.9733 -33.5673 -17.8178 GPRESSAVG: 46488500 -81.203 -30.7397 -48.8182 -31.9981 39.5076 -33.2654 -48.5989 -34.8055 -17.5019 TIMING: 46488500 CPU: 46971.1, 0.00839272/step Wall: 46971.1, 0.00839272/step, 8.1864 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46488500 1847.7941 10347.3223 6874.7097 84.1398 -67638.5890 -509.7909 0.0000 0.0000 22062.4372 -26931.9768 311.7754 -48994.4139 -26755.6438 309.7109 -265.1650 -243.0239 312716.7633 -19.5162 -19.7325 PRESSURE: 46489000 -264.993 617.549 310.328 617.549 -67.2512 70.4529 310.328 70.4529 -521.003 GPRESSURE: 46489000 -286.738 522.178 342.263 507.311 -151.722 51.3912 261.005 137.378 -348.028 PRESSAVG: 46489000 -86.3738 10.5259 31.6729 10.5259 84.5445 10.7675 31.6729 10.7675 3.23868 GPRESSAVG: 46489000 -85.6664 12.4928 31.3274 9.72743 85.4556 11.0931 31.1028 11.0121 3.89852 TIMING: 46489000 CPU: 46975.3, 0.00841104/step Wall: 46975.3, 0.00841104/step, 8.2031 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46489000 1933.5840 10428.8387 6811.1600 85.8554 -67576.5778 -644.1752 0.0000 0.0000 22025.5668 -26935.7481 311.2544 -48961.3149 -26764.9357 310.9480 -284.4157 -262.1628 311634.1918 0.4698 1.2292 PRESSURE: 46489500 -1286.23 -110.969 -336.027 -110.969 -712.017 25.4667 -336.027 25.4667 -602.361 GPRESSURE: 46489500 -1367.7 -163.413 -209.693 -88.7807 -561.389 51.9065 -410.673 157.448 -704.841 PRESSAVG: 46489500 -95.573 -50.5218 9.02649 -50.5218 56.6277 -0.222217 9.02649 -0.222217 20.8207 GPRESSAVG: 46489500 -93.1099 -49.6558 8.94677 -50.6183 57.1612 0.476934 8.13282 1.46363 21.6303 TIMING: 46489500 CPU: 46979.5, 0.00838913/step Wall: 46979.5, 0.00838913/step, 8.18056 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46489500 1876.3331 10275.2669 6858.0413 69.8807 -67238.5467 -958.4296 0.0000 0.0000 21800.0421 -27317.4121 308.0674 -49117.4542 -27139.8928 310.1869 -866.8697 -877.9754 312086.4320 -6.0415 -4.7728 LDB: ============= START OF LOAD BALANCING ============== 46985.1 LDB: ============== END OF LOAD BALANCING =============== 46985.1 LDB: =============== DONE WITH MIGRATION ================ 46985.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46985.4 LDB: Largest compute 2941 load 0.039971 is 13.5% of average load 0.296164 LDB: Average compute 0.010176 is 3.4% of average load 0.296164 LDB: TIME 46985.4 LOAD: AVG 0.296164 MAX 0.318966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46985.5 LOAD: AVG 0.296164 MAX 0.318966 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46985.5 LOAD: AVG 0.296164 MAX 0.311703 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46985.5 LDB: =============== DONE WITH MIGRATION ================ 46985.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46490000 WRITING COORDINATES TO RESTART FILE AT STEP 46490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46490000 136.118 107.673 -262.172 107.673 -50.3201 -131.106 -262.172 -131.106 390.087 GPRESSURE: 46490000 156.205 -39.3487 -472.946 -36.3157 -111.374 -292.388 -25.6494 23.2117 429.535 PRESSAVG: 46490000 -47.7056 -22.0277 -27.2148 -22.0277 23.8425 5.86657 -27.2148 5.86657 11.2768 GPRESSAVG: 46490000 -48.9272 -23.9711 -27.3013 -23.2997 22.1036 7.20952 -26.5662 6.14662 11.7979 TIMING: 46490000 CPU: 46983.7, 0.00844641/step Wall: 46983.7, 0.00844642/step, 8.23526 hours remaining, 3851.933594 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: 46490000 1829.8098 10392.1123 6789.9772 82.4029 -67427.1311 -625.3574 0.0000 0.0000 22012.8172 -26945.3691 311.0742 -48958.1863 -26766.1120 309.9427 158.6281 158.1221 312985.8168 -4.1954 -5.0086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46490000 PRESSURE: 46490500 -72.128 271.162 -191.613 271.162 317.245 -5.44157 -191.613 -5.44157 440.779 GPRESSURE: 46490500 51.1915 243.489 -262.416 131.096 173.746 3.18899 -201.123 -246.022 545.947 PRESSAVG: 46490500 -75.8899 -26.3439 86.4535 -26.3439 92.0821 32.6139 86.4535 32.6139 10.8258 GPRESSAVG: 46490500 -77.1117 -26.122 85.8231 -24.2801 88.7363 31.7286 86.1605 31.1427 12.8562 TIMING: 46490500 CPU: 46987.9, 0.00837696/step Wall: 46987.9, 0.00837696/step, 8.16638 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46490500 1903.8620 10487.9899 6899.1783 80.5656 -67795.9435 -601.6717 0.0000 0.0000 22141.6155 -26884.4038 312.8943 -49026.0194 -26718.9983 311.7521 228.6318 256.9617 311024.9683 9.0060 8.1603 PRESSURE: 46491000 527.887 -90.9975 213.595 -90.9975 -56.6364 14.3037 213.595 14.3037 -296.464 GPRESSURE: 46491000 341.975 -149.691 199.124 87.8627 30.286 -106.952 43.0664 -10.7718 -150.845 PRESSAVG: 46491000 -53.9139 -23.3934 13.5406 -23.3934 94.99 3.10606 13.5406 3.10606 7.59926 GPRESSAVG: 46491000 -54.5013 -23.4778 13.5733 -21.3735 94.4431 2.58515 15.6021 3.65163 6.29634 TIMING: 46491000 CPU: 46992.1, 0.00843056/step Wall: 46992.1, 0.00843056/step, 8.21745 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46491000 1855.8192 10290.1937 6849.0101 79.3156 -67369.5476 -679.1176 0.0000 0.0000 22364.4513 -26609.8753 316.0434 -48974.3266 -26424.3446 312.8364 58.2623 73.8050 311675.3114 16.2251 15.4127 PRESSURE: 46491500 78.1649 -403.99 210.24 -403.99 254.309 40.74 210.24 40.74 -556.326 GPRESSURE: 46491500 286.669 -386.301 211.987 -205.684 128.419 60.9822 182.391 155.229 -608.208 PRESSAVG: 46491500 -2.27599 -21.1748 -1.9939 -21.1748 10.0231 -4.71052 -1.9939 -4.71052 25.0637 GPRESSAVG: 46491500 -0.137238 -21.5915 -1.65189 -20.5801 8.11782 -5.72552 -4.38543 -4.96337 26.3784 TIMING: 46491500 CPU: 46996.3, 0.0083844/step Wall: 46996.3, 0.00838441/step, 8.1713 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46491500 1874.2429 10445.5413 6806.9325 85.5772 -67336.5966 -725.8394 0.0000 0.0000 21840.0517 -27010.0904 308.6328 -48850.1421 -26846.8506 311.3882 -74.6172 -64.3733 312791.6523 10.9369 11.4530 LDB: ============= START OF LOAD BALANCING ============== 46998.6 LDB: ============== END OF LOAD BALANCING =============== 46998.6 LDB: =============== DONE WITH MIGRATION ================ 46998.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46998.9 LDB: Largest compute 2942 load 0.043157 is 14.6% of average load 0.294907 LDB: Average compute 0.010130 is 3.4% of average load 0.294907 LDB: TIME 46998.9 LOAD: AVG 0.294907 MAX 0.319968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 46998.9 LOAD: AVG 0.294907 MAX 0.319968 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 46998.9 LOAD: AVG 0.294907 MAX 0.310967 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 46998.9 LDB: =============== DONE WITH MIGRATION ================ 46998.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46492000 60.9476 -264.005 218.543 -264.005 389.976 353.464 218.543 353.464 424.636 GPRESSURE: 46492000 18.2538 14.5031 315.124 -378.301 393.157 257.497 20.8808 209.917 515.046 PRESSAVG: 46492000 -18.0517 -16.5714 -32.8138 -16.5714 29.7607 0.00762595 -32.8138 0.00762595 -22.9486 GPRESSAVG: 46492000 -19.1348 -15.7317 -31.1239 -16.6216 29.9253 -1.51372 -31.9421 2.72126 -21.2507 TIMING: 46492000 CPU: 47000.6, 0.00843829/step Wall: 47000.6, 0.00843829/step, 8.22264 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46492000 1881.6222 10308.2861 6851.3482 92.5485 -67429.8990 -719.1040 0.0000 0.0000 21983.4185 -27031.7794 310.6588 -49015.1979 -26853.2333 310.1016 291.8534 308.8187 311350.1698 -3.7465 -3.4867 PRESSURE: 46492500 15.0414 -222.672 -345.088 -222.672 -176.936 252.563 -345.088 252.563 303.286 GPRESSURE: 46492500 248.905 -202.172 -254.281 -396.703 -231.362 360.79 -180.038 312.794 181.164 PRESSAVG: 46492500 9.35772 80.8349 10.1283 80.8349 7.46848 14.531 10.1283 14.531 -20.3036 GPRESSAVG: 46492500 7.76975 80.2819 9.22732 78.6581 9.37109 16.3227 12.1586 11.7722 -20.9358 TIMING: 46492500 CPU: 47004.8, 0.00840101/step Wall: 47004.8, 0.00840101/step, 8.18515 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46492500 1849.8882 10514.4332 6875.1230 72.6642 -67714.7229 -664.6620 0.0000 0.0000 22058.5681 -27008.7082 311.7208 -49067.2762 -26835.3826 311.3102 47.1306 66.2355 311317.9317 -1.1591 -1.2650 PRESSURE: 46493000 -129.536 -65.2053 -10.6434 -65.2053 356.709 272.308 -10.6434 272.308 -375.076 GPRESSURE: 46493000 -222.021 -67.7325 -33.7462 -199.345 200.665 293.433 113.308 247.935 -132.889 PRESSAVG: 46493000 -41.5608 35.7425 -55.7271 35.7425 50.7369 -14.7139 -55.7271 -14.7139 3.63877 GPRESSAVG: 46493000 -42.8435 35.8607 -55.8821 33.8266 48.17 -13.422 -52.9572 -15.1149 2.3649 TIMING: 46493000 CPU: 47009, 0.00840721/step Wall: 47009, 0.00840721/step, 8.19003 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46493000 1879.0207 10294.3931 6857.3751 94.3576 -67815.9394 -610.9821 0.0000 0.0000 22003.0917 -27298.6833 310.9368 -49301.7750 -27122.7786 311.0105 -49.3013 -51.4151 311569.3915 4.2716 2.5638 LDB: ============= START OF LOAD BALANCING ============== 47012 LDB: ============== END OF LOAD BALANCING =============== 47012 LDB: =============== DONE WITH MIGRATION ================ 47012 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47012.4 LDB: Largest compute 132 load 0.045691 is 15.4% of average load 0.295814 LDB: Average compute 0.010159 is 3.4% of average load 0.295814 LDB: TIME 47012.4 LOAD: AVG 0.295814 MAX 0.324167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47012.4 LOAD: AVG 0.295814 MAX 0.324167 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47012.4 LOAD: AVG 0.295814 MAX 0.311711 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47012.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47012.4 PRESSURE: 46493500 195.827 -100.43 176.647 -100.43 -82.3808 -480.863 176.647 -480.863 -858.597 GPRESSURE: 46493500 4.0508 -136.918 135.871 -17.0899 8.15413 -371.055 194.515 -771.637 -785.939 PRESSAVG: 46493500 20.5053 38.0386 4.06687 38.0386 -36.7608 -18.7152 4.06687 -18.7152 7.16969 GPRESSAVG: 46493500 22.2847 38.7907 3.16783 38.241 -37.0791 -20.5793 1.82873 -20.1625 4.5203 TIMING: 46493500 CPU: 47013.2, 0.00841955/step Wall: 47013.2, 0.00841954/step, 8.20087 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46493500 1892.7010 10335.0686 6795.0918 91.3907 -67619.2672 -521.3741 0.0000 0.0000 21914.6891 -27111.7001 309.6875 -49026.3892 -26946.1391 310.3442 -248.3835 -257.9112 312999.9825 -3.0286 -3.4247 PRESSURE: 46494000 543.856 289.951 -16.9388 289.951 239.341 28.8795 -16.9388 28.8795 267.102 GPRESSURE: 46494000 476.654 146.849 128.61 148.431 284.68 -65.2709 -10.3564 11.6947 283.795 PRESSAVG: 46494000 27.4216 2.50296 -42.4943 2.50296 -50.4968 -88.0922 -42.4943 -88.0922 41.3565 GPRESSAVG: 46494000 27.0978 0.968597 -42.218 3.3172 -51.2021 -90.7072 -41.9849 -86.8301 40.938 TIMING: 46494000 CPU: 47017.3, 0.00831391/step Wall: 47017.3, 0.00831391/step, 8.09683 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46494000 1883.0048 10338.8596 6857.8962 96.9114 -67634.8572 -490.5513 0.0000 0.0000 22020.4246 -26928.3118 311.1817 -48948.7365 -26752.3239 311.4020 350.0998 348.3764 311835.5102 6.0938 5.6112 PRESSURE: 46494500 -85.5272 204.239 -45.3251 204.239 212.038 24.5894 -45.3251 24.5894 261.041 GPRESSURE: 46494500 10.2926 83.8961 -25.31 -40.4298 272.825 120.34 -0.674707 220.093 174.085 PRESSAVG: 46494500 44.4958 -35.9434 -13.8314 -35.9434 -24.1764 -24.7552 -13.8314 -24.7552 -11.3785 GPRESSAVG: 46494500 46.5735 -33.6317 -14.5183 -36.4054 -24.9933 -24.5311 -12.2031 -22.0725 -12.4626 TIMING: 46494500 CPU: 47021.5, 0.00839761/step Wall: 47021.5, 0.00839761/step, 8.17717 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46494500 1860.7499 10372.6814 6787.1044 72.1767 -67801.1097 -482.0935 0.0000 0.0000 22015.0594 -27175.4314 311.1059 -49190.4907 -26995.6842 311.0001 129.1839 152.4007 311357.7461 2.9803 3.0392 LDB: ============= START OF LOAD BALANCING ============== 47025.4 LDB: ============== END OF LOAD BALANCING =============== 47025.4 LDB: =============== DONE WITH MIGRATION ================ 47025.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47025.8 LDB: Largest compute 2960 load 0.040854 is 13.8% of average load 0.295840 LDB: Average compute 0.010171 is 3.4% of average load 0.295840 LDB: TIME 47025.8 LOAD: AVG 0.29584 MAX 0.326372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47025.8 LOAD: AVG 0.29584 MAX 0.326372 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47025.8 LOAD: AVG 0.29584 MAX 0.311504 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47025.8 LDB: =============== DONE WITH MIGRATION ================ 47025.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46495000 WRITING COORDINATES TO RESTART FILE AT STEP 46495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46495000 -22.8887 -27.0187 -138.791 -27.0187 276.188 -184.218 -138.791 -184.218 33.138 GPRESSURE: 46495000 -45.4517 -92.0733 -96.4886 -79.8318 369.315 -128.973 -174.236 51.0597 53.7837 PRESSAVG: 46495000 -14.51 -27.5795 -22.2162 -27.5795 24.3548 7.43026 -22.2162 7.43026 2.36963 GPRESSAVG: 46495000 -14.3387 -29.8611 -22.1905 -28.5915 25.5855 7.68488 -21.6611 6.329 2.36735 TIMING: 46495000 CPU: 47025.7, 0.00841003/step Wall: 47025.7, 0.00841003/step, 8.1881 hours remaining, 3851.933594 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: 46495000 1892.0833 10250.5083 6847.6147 83.9755 -67741.7482 -580.8229 0.0000 0.0000 22085.5177 -27162.8716 312.1016 -49248.3893 -26989.9132 309.5684 95.4791 125.8825 312509.4441 4.0715 4.5381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46495000 PRESSURE: 46495500 -386.961 32.2808 -165.47 32.2808 -325.075 159.617 -165.47 159.617 90.7386 GPRESSURE: 46495500 -516.426 91.836 -237.389 26.5397 -174.092 336.365 -164.603 324.027 98.2182 PRESSAVG: 46495500 36.803 -0.826906 -61.7746 -0.826906 -60.1239 -48.4718 -61.7746 -48.4718 -13.9861 GPRESSAVG: 46495500 37.1528 -1.38924 -62.4667 -0.381497 -60.0875 -47.3336 -62.3155 -50.6965 -13.0933 TIMING: 46495500 CPU: 47029.9, 0.00837798/step Wall: 47029.9, 0.00837798/step, 8.15573 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46495500 1858.8985 10323.2627 6868.9679 88.3545 -67670.7796 -684.8836 0.0000 0.0000 22005.0721 -27211.1075 310.9648 -49216.1796 -27040.3710 310.2957 -207.0991 -197.4334 311941.6610 -12.4357 -12.0093 PRESSURE: 46496000 -228.248 114.106 131.58 114.106 219.53 -179.895 131.58 -179.895 494.441 GPRESSURE: 46496000 -100.502 -84.2444 -51.4094 42.3954 105.922 -100.096 119.895 -157.599 558.096 PRESSAVG: 46496000 51.4244 10.154 -26.4409 10.154 -27.8787 -22.0065 -26.4409 -22.0065 -61.7506 GPRESSAVG: 46496000 51.5207 8.85788 -27.2691 13.471 -26.2294 -19.9991 -25.2994 -21.257 -62.1451 TIMING: 46496000 CPU: 47034.1, 0.0083232/step Wall: 47034.1, 0.0083232/step, 8.10125 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46496000 1908.2008 10425.7369 6817.3378 73.5870 -67763.5751 -421.1944 0.0000 0.0000 21922.4652 -27037.4418 309.7974 -48959.9070 -26871.4469 311.1206 161.9076 187.8387 311526.3961 -12.7350 -12.2846 LDB: ============= START OF LOAD BALANCING ============== 47038.8 LDB: ============== END OF LOAD BALANCING =============== 47038.8 LDB: =============== DONE WITH MIGRATION ================ 47038.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47039.2 LDB: Largest compute 132 load 0.041355 is 13.9% of average load 0.296844 LDB: Average compute 0.010238 is 3.4% of average load 0.296844 LDB: TIME 47039.2 LOAD: AVG 0.296844 MAX 0.319839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47039.2 LOAD: AVG 0.296844 MAX 0.319839 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47039.2 LOAD: AVG 0.296844 MAX 0.312461 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47039.2 LDB: =============== DONE WITH MIGRATION ================ 47039.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46496500 -279.919 -388.172 -17.8833 -388.172 331.617 10.7999 -17.8833 10.7999 -295.798 GPRESSURE: 46496500 -29.1122 -267.392 -80.5373 -393.383 168.091 -75.7306 123.537 24.8643 -307.153 PRESSAVG: 46496500 27.0566 20.5711 -19.9 20.5711 -58.2655 -15.7623 -19.9 -15.7623 8.11643 GPRESSAVG: 46496500 24.408 22.6302 -19.2628 17.9856 -57.3067 -17.3128 -18.5247 -13.1897 8.32782 TIMING: 46496500 CPU: 47038.3, 0.00839877/step Wall: 47038.3, 0.00839877/step, 8.17364 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46496500 1884.2604 10363.1973 6822.1423 63.8032 -67668.8582 -503.6306 0.0000 0.0000 22077.4829 -26961.6028 311.9881 -49039.0857 -26788.4801 310.3400 -81.3666 -56.0581 312013.2381 -7.6975 -8.1903 PRESSURE: 46497000 -376.974 176.69 -58.211 176.69 -43.2462 -86.3343 -58.211 -86.3343 -68.1311 GPRESSURE: 46497000 -138.685 216.473 -113.231 210.318 -318.007 -222.819 41.4249 -66.6555 39.8583 PRESSAVG: 46497000 -33.413 -11.8581 29.2936 -11.8581 -21.6428 -50.3623 29.2936 -50.3623 -2.19389 GPRESSAVG: 46497000 -33.8756 -12.7755 29.8397 -11.0148 -23.3103 -50.9259 30.6185 -49.753 -1.66566 TIMING: 46497000 CPU: 47042.5, 0.00837141/step Wall: 47042.5, 0.00837141/step, 8.14585 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46497000 1900.3406 10365.8535 6806.6161 76.7905 -67547.3361 -743.9305 0.0000 0.0000 21806.8657 -27334.8001 308.1638 -49141.6658 -27160.6116 310.0477 -162.7838 -138.9446 313526.1260 -19.0832 -19.6172 PRESSURE: 46497500 -409.727 -330.937 225.996 -330.937 -301.008 -51.6499 225.996 -51.6499 -120.112 GPRESSURE: 46497500 -272.687 -352.912 226.749 -93.4779 -351.565 -149.134 293.221 -95.2268 -194.874 PRESSAVG: 46497500 16.5993 10.7398 -4.31201 10.7398 -19.4693 -30.7984 -4.31201 -30.7984 -13.5979 GPRESSAVG: 46497500 15.355 7.35924 -3.91768 7.41761 -20.1692 -29.7923 -2.44118 -31.097 -12.7576 TIMING: 46497500 CPU: 47046.7, 0.00837621/step Wall: 47046.7, 0.00837621/step, 8.14936 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46497500 1840.7776 10347.8295 6844.1156 80.9919 -67920.6367 -503.0158 0.0000 0.0000 21931.4578 -27378.4800 309.9245 -49309.9379 -27207.2763 308.7416 -276.9488 -273.0422 310916.5218 -5.4893 -5.8572 LDB: ============= START OF LOAD BALANCING ============== 47052.2 LDB: ============== END OF LOAD BALANCING =============== 47052.2 LDB: =============== DONE WITH MIGRATION ================ 47052.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47052.6 LDB: Largest compute 1092 load 0.039303 is 13.2% of average load 0.297547 LDB: Average compute 0.010222 is 3.4% of average load 0.297547 LDB: TIME 47052.6 LOAD: AVG 0.297547 MAX 0.321066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47052.6 LOAD: AVG 0.297547 MAX 0.321066 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47052.6 LOAD: AVG 0.297547 MAX 0.313659 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47052.6 LDB: =============== DONE WITH MIGRATION ================ 47052.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46498000 -348.317 214.097 -40.7571 214.097 -187.584 206.84 -40.7571 206.84 -583.536 GPRESSURE: 46498000 -372.642 237.668 -209.669 27.4512 -36.9248 247.747 -75.8017 -17.6692 -629.142 PRESSAVG: 46498000 3.9107 -26.0064 50.3728 -26.0064 46.6999 -20.1205 50.3728 -20.1205 24.6141 GPRESSAVG: 46498000 3.26372 -27.0434 49.3894 -26.038 46.9981 -21.0321 50.1157 -20.291 23.8858 TIMING: 46498000 CPU: 47050.9, 0.00840732/step Wall: 47050.9, 0.00840732/step, 8.17845 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46498000 1875.5417 10378.5708 6842.9540 77.6522 -67534.7425 -664.8446 0.0000 0.0000 21885.8384 -27139.0300 309.2798 -49024.8684 -26973.8500 310.2646 -373.1456 -346.2363 311247.5419 25.0749 24.7159 PRESSURE: 46498500 703.14 445.452 -397.604 445.452 217.83 -131.469 -397.604 -131.469 -368.739 GPRESSURE: 46498500 540.501 562.162 -379.328 223.428 340.524 -86.264 -289.71 105.197 -276.145 PRESSAVG: 46498500 -16.4051 -22.3832 43.2891 -22.3832 11.4463 -6.50178 43.2891 -6.50178 7.27811 GPRESSAVG: 46498500 -14.95 -19.5251 43.1866 -21.8214 11.4546 -8.92459 43.2099 -5.41353 6.60371 TIMING: 46498500 CPU: 47055, 0.00836783/step Wall: 47055, 0.00836783/step, 8.13887 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46498500 1882.9075 10324.9776 6835.0944 90.1719 -67814.7099 -644.1725 0.0000 0.0000 22093.9445 -27231.7865 312.2207 -49325.7310 -27063.1650 310.3709 184.0771 201.6265 311188.3084 0.7731 1.0361 PRESSURE: 46499000 -552.546 266.482 545.03 266.482 -518.129 -355.393 545.03 -355.393 -988.842 GPRESSURE: 46499000 -544.793 415.712 431.152 395.975 -572.486 -280.227 302.62 -337.63 -955.113 PRESSAVG: 46499000 -3.55505 -49.4075 1.73875 -49.4075 3.33144 -8.58924 1.73875 -8.58924 20.371 GPRESSAVG: 46499000 -2.82896 -51.1158 2.44181 -49.497 1.5962 -8.05852 2.95231 -8.29569 19.1025 TIMING: 46499000 CPU: 47059.2, 0.00839267/step Wall: 47059.2, 0.00839267/step, 8.16187 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46499000 1954.9229 10472.3336 6847.4502 84.7540 -68014.5942 -540.5325 0.0000 0.0000 21936.2445 -27259.4213 309.9921 -49195.6659 -27090.5640 309.8313 -686.5058 -690.7971 312323.6527 6.7158 5.9566 PRESSURE: 46499500 204.644 -154.408 -128.405 -154.408 -206.431 165.232 -128.405 165.232 -239.324 GPRESSURE: 46499500 105.347 -258.882 -65.0719 -353.407 -99.9833 297.914 -67.7869 257.24 -217.78 PRESSAVG: 46499500 -109.055 -37.2178 36.4505 -37.2178 59.3314 28.7784 36.4505 28.7784 2.02194 GPRESSAVG: 46499500 -110.283 -36.947 34.5576 -39.9683 60.7058 27.0364 36.2025 28.2942 2.06409 TIMING: 46499500 CPU: 47063.4, 0.00838192/step Wall: 47063.4, 0.00838192/step, 8.15025 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46499500 1852.1465 10481.4292 6845.4317 94.0465 -67800.0582 -517.1056 0.0000 0.0000 21812.2847 -27231.8251 308.2404 -49044.1098 -27063.5158 309.9899 -80.3704 -70.8055 310918.3719 -15.9006 -15.8376 LDB: ============= START OF LOAD BALANCING ============== 47065.7 LDB: ============== END OF LOAD BALANCING =============== 47065.7 LDB: =============== DONE WITH MIGRATION ================ 47065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47066 LDB: Largest compute 131 load 0.036536 is 12.3% of average load 0.295840 LDB: Average compute 0.010195 is 3.4% of average load 0.295840 LDB: TIME 47066 LOAD: AVG 0.29584 MAX 0.32404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47066 LOAD: AVG 0.29584 MAX 0.32404 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47066 LOAD: AVG 0.29584 MAX 0.311748 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47066 LDB: =============== DONE WITH MIGRATION ================ 47066 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46500000 WRITING COORDINATES TO RESTART FILE AT STEP 46500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46500000 -326.487 77.4942 30.729 77.4942 227.188 11.1523 30.729 11.1523 161.613 GPRESSURE: 46500000 -319.367 -105.381 251.116 145.004 206.988 -42.6353 27.0866 246.595 150.749 PRESSAVG: 46500000 -69.1326 -36.7052 -4.52202 -36.7052 55.0159 -64.4833 -4.52202 -64.4833 0.201775 GPRESSAVG: 46500000 -69.0885 -35.1679 -4.62405 -36.1557 54.3549 -63.2182 -4.85863 -64.8422 0.360914 TIMING: 46500000 CPU: 47067.6, 0.00840434/step Wall: 47067.6, 0.00840434/step, 8.17089 hours remaining, 3851.933594 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: 46500000 1869.7403 10394.0918 6856.0004 79.8422 -67721.4724 -542.3916 0.0000 0.0000 21875.0032 -27189.1862 309.1267 -49064.1894 -27016.4335 310.6613 20.7717 12.7900 310811.1381 -4.6383 -4.7909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500000 PRESSURE: 46500500 -26.6794 -473.986 -233.329 -473.986 -139.928 207.989 -233.329 207.989 669.226 GPRESSURE: 46500500 -43.9457 -351.319 -154.96 -371.066 -176.211 38.3241 -267.465 241.969 726.422 PRESSAVG: 46500500 -38.4553 9.72517 36.541 9.72517 33.5787 12.3212 36.541 12.3212 16.6707 GPRESSAVG: 46500500 -38.7242 10.9432 38.2339 11.1772 34.1948 12.511 36.5226 10.5481 16.0054 TIMING: 46500500 CPU: 47071.9, 0.00844346/step Wall: 47071.9, 0.00844346/step, 8.20775 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46500500 1852.0108 10366.5217 6835.7377 84.0843 -67761.8204 -624.7989 0.0000 0.0000 21891.1745 -27357.0903 309.3552 -49248.2648 -27182.6187 309.3896 167.5395 168.7552 311261.0805 3.9314 3.8253 PRESSURE: 46501000 -278.05 -280.689 -195.984 -280.689 -919.244 106.19 -195.984 106.19 -555.606 GPRESSURE: 46501000 -380.248 -325.86 -192.11 -20.2152 -828.441 12.4232 -448.195 161.157 -436.164 PRESSAVG: 46501000 -5.80966 23.4011 -26.8449 23.4011 59.0879 -14.0688 -26.8449 -14.0688 12.6517 GPRESSAVG: 46501000 -7.01223 25.5986 -26.7456 20.1925 57.5039 -14.1421 -26.7622 -11.721 13.5618 TIMING: 46501000 CPU: 47076.1, 0.00840009/step Wall: 47076.1, 0.00840009/step, 8.16442 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46501000 1894.7562 10434.5276 6850.3616 67.4753 -67524.9061 -827.4110 0.0000 0.0000 21845.4039 -27259.7925 308.7084 -49105.1964 -27093.8898 309.9512 -584.3001 -548.2845 312331.5417 21.9767 21.3512 LDB: ============= START OF LOAD BALANCING ============== 47079.1 LDB: ============== END OF LOAD BALANCING =============== 47079.1 LDB: =============== DONE WITH MIGRATION ================ 47079.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47079.5 LDB: Largest compute 2942 load 0.039829 is 13.3% of average load 0.298525 LDB: Average compute 0.010203 is 3.4% of average load 0.298525 LDB: TIME 47079.5 LOAD: AVG 0.298525 MAX 0.327315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47079.5 LOAD: AVG 0.298525 MAX 0.327315 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47079.5 LOAD: AVG 0.298525 MAX 0.314397 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47079.5 LDB: =============== DONE WITH MIGRATION ================ 47079.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46501500 -236.334 -109.365 -50.7304 -109.365 -74.9213 189.147 -50.7304 189.147 -132.909 GPRESSURE: 46501500 -107.188 -155.342 40.7093 -100.074 -169.962 96.2808 145.761 98.2778 -136.901 PRESSAVG: 46501500 7.07659 19.5044 49.5973 19.5044 45.2833 -9.36987 49.5973 -9.36987 34.3655 GPRESSAVG: 46501500 7.1899 19.2394 48.7545 16.0648 44.4539 -9.31889 51.0921 -11.7131 33.4631 TIMING: 46501500 CPU: 47080.2, 0.00838718/step Wall: 47080.2, 0.00838718/step, 8.15071 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46501500 1855.7852 10410.4618 6819.0130 86.8591 -67540.2677 -814.3699 0.0000 0.0000 22108.2581 -27074.2605 312.4230 -49182.5185 -26901.9301 311.4909 -148.0546 -138.0171 310272.8127 28.9085 28.3689 PRESSURE: 46502000 81.9548 512.755 -92.0526 512.755 365.403 56.1719 -92.0526 56.1719 95.1399 GPRESSURE: 46502000 -36.4323 365.925 10.0019 457.168 533.964 26.9356 6.50343 51.2479 134.439 PRESSAVG: 46502000 -40.7266 28.3963 -15.7914 28.3963 103.564 42.7341 -15.7914 42.7341 10.3541 GPRESSAVG: 46502000 -39.2442 27.105 -16.0712 29.1711 104.97 45.0472 -16.9904 42.3154 9.86624 TIMING: 46502000 CPU: 47084.4, 0.00837247/step Wall: 47084.4, 0.00837247/step, 8.13525 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46502000 1897.2085 10395.8687 6833.4892 84.4317 -67652.6894 -631.9422 0.0000 0.0000 22136.4553 -26937.1783 312.8214 -49073.6336 -26761.4603 311.3239 180.8325 210.6567 309974.7205 24.3973 25.1975 PRESSURE: 46502500 40.392 -7.84633 -63.7485 -7.84633 -575.968 -277.621 -63.7485 -277.621 -161.171 GPRESSURE: 46502500 -106.857 -38.3227 -67.1342 -172.109 -434.081 -197.301 1.57949 -175.578 -92.279 PRESSAVG: 46502500 -50.7878 87.6509 10.2168 87.6509 22.0409 76.4453 10.2168 76.4453 4.82693 GPRESSAVG: 46502500 -50.4944 86.8753 9.71788 88.4911 22.451 74.6133 9.05696 78.411 4.4689 TIMING: 46502500 CPU: 47088.6, 0.00840817/step Wall: 47088.6, 0.00840817/step, 8.16877 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46502500 1822.4099 10216.5580 6836.9943 71.3781 -67980.0250 -576.1520 0.0000 0.0000 22140.6234 -27468.2133 312.8803 -49608.8367 -27301.9775 310.7260 -232.2488 -211.0724 311521.0939 -7.9733 -7.8582 LDB: ============= START OF LOAD BALANCING ============== 47092.5 LDB: ============== END OF LOAD BALANCING =============== 47092.5 LDB: =============== DONE WITH MIGRATION ================ 47092.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47092.9 LDB: Largest compute 2942 load 0.040453 is 13.6% of average load 0.297474 LDB: Average compute 0.010222 is 3.4% of average load 0.297474 LDB: TIME 47092.9 LOAD: AVG 0.297474 MAX 0.324112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47092.9 LOAD: AVG 0.297474 MAX 0.324112 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47092.9 LOAD: AVG 0.297474 MAX 0.313226 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47092.9 LDB: =============== DONE WITH MIGRATION ================ 47092.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46503000 85.7429 144.071 15.3523 144.071 -524.957 -30.2061 15.3523 -30.2061 -588.172 GPRESSURE: 46503000 -84.7822 168.213 40.9514 225.77 -293.017 26.5211 -34.346 79.3676 -596.595 PRESSAVG: 46503000 -40.3236 -3.78652 2.15229 -3.78652 76.4609 39.9809 2.15229 39.9809 15.2568 GPRESSAVG: 46503000 -42.8567 -3.7825 1.0469 -1.67339 77.6597 38.7268 0.694664 39.2973 16.9385 TIMING: 46503000 CPU: 47092.8, 0.00837061/step Wall: 47092.8, 0.00837061/step, 8.13112 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46503000 1875.7044 10363.4242 6834.0152 80.0612 -67532.5021 -663.0939 0.0000 0.0000 21792.5328 -27249.8582 307.9613 -49042.3910 -27083.8806 309.3194 -342.4619 -324.7978 312285.9299 17.1314 17.2472 PRESSURE: 46503500 -258.603 393.758 -354.225 393.758 195.563 284.145 -354.225 284.145 -331.83 GPRESSURE: 46503500 -317.943 426.941 -310.253 103.865 147.229 334.504 -306.374 149.564 -226.207 PRESSAVG: 46503500 -30.7199 12.6137 -19.2842 12.6137 72.8625 30.0921 -19.2842 30.0921 -11.8753 GPRESSAVG: 46503500 -29.2333 12.617 -19.6678 12.8015 70.8583 30.8456 -16.8688 29.8434 -12.3644 TIMING: 46503500 CPU: 47097, 0.00835253/step Wall: 47097, 0.00835253/step, 8.1124 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46503500 1894.0678 10352.2227 6852.9486 85.1725 -67408.4311 -754.3813 0.0000 0.0000 21976.4123 -27001.9885 310.5598 -48978.4008 -26836.9212 310.9817 -131.6234 -132.3068 312564.6524 10.0891 9.7535 PRESSURE: 46504000 548.716 -362.121 -366.315 -362.121 -242.999 -271.417 -366.315 -271.417 -7.82999 GPRESSURE: 46504000 570.242 -239.219 -368.551 -150.336 -329.855 -291.582 -415.039 -82.0876 135.449 PRESSAVG: 46504000 54.053 21.131 5.66148 21.131 38.1544 -9.98256 5.66148 -9.98256 -3.71941 GPRESSAVG: 46504000 52.2533 23.7908 6.65702 23.4231 39.7365 -10.9529 3.5278 -7.15057 -4.51324 TIMING: 46504000 CPU: 47101.2, 0.00841451/step Wall: 47101.2, 0.00841451/step, 8.17142 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46504000 1873.7928 10369.3193 6861.6097 91.6905 -67389.2434 -740.4494 0.0000 0.0000 21985.7851 -26947.4955 310.6922 -48933.2806 -26785.1304 310.9209 99.2955 125.2789 310937.9254 29.4960 29.1589 LDB: ============= START OF LOAD BALANCING ============== 47106 LDB: ============== END OF LOAD BALANCING =============== 47106 LDB: =============== DONE WITH MIGRATION ================ 47106 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47106.3 LDB: Largest compute 1602 load 0.040053 is 13.5% of average load 0.297360 LDB: Average compute 0.010185 is 3.4% of average load 0.297360 LDB: TIME 47106.3 LOAD: AVG 0.29736 MAX 0.321347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47106.3 LOAD: AVG 0.29736 MAX 0.321347 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47106.3 LOAD: AVG 0.29736 MAX 0.313555 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47106.3 LDB: =============== DONE WITH MIGRATION ================ 47106.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46504500 294.43 -203.616 -164.054 -203.616 -159.986 -92.3121 -164.054 -92.3121 148.297 GPRESSURE: 46504500 212.767 -246.937 -249.083 -87.2407 -41.8057 -235.787 -216.529 -114.719 217.702 PRESSAVG: 46504500 -49.6019 -4.55548 9.01037 -4.55548 37.2647 -50.0462 9.01037 -50.0462 24.0971 GPRESSAVG: 46504500 -50.5199 -6.32125 9.98409 -5.50771 37.1614 -49.8394 9.01136 -51.9416 24.545 TIMING: 46504500 CPU: 47105.4, 0.00844027/step Wall: 47105.4, 0.00844027/step, 8.19527 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46504500 1887.4104 10434.2398 6894.5633 102.3619 -67681.1966 -549.7147 0.0000 0.0000 21939.7418 -26972.5941 310.0416 -48912.3359 -26812.5032 312.1286 94.2472 129.5543 312314.6464 3.9200 3.7288 WRITING COORDINATES TO DCD FILE AT STEP 46505000 WRITING COORDINATES TO RESTART FILE AT STEP 46505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46505000 67.0434 -232.582 172.476 -232.582 -760.408 -127.549 172.476 -127.549 -360.107 GPRESSURE: 46505000 69.2774 43.379 170.311 -146.873 -699.215 -93.3939 325.211 -383.736 -345.675 PRESSAVG: 46505000 13.8903 -5.65404 -34.0331 -5.65404 54.8711 -90.3788 -34.0331 -90.3788 -2.44315 GPRESSAVG: 46505000 15.037 -3.3892 -33.2642 -5.76025 56.1613 -90.8503 -34.331 -90.0334 -3.42253 TIMING: 46505000 CPU: 47109.6, 0.00835965/step Wall: 47109.6, 0.00835965/step, 8.11583 hours remaining, 3851.933594 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: 46505000 1878.2451 10364.7960 6891.1463 71.8735 -67402.4813 -632.4783 0.0000 0.0000 21959.4948 -26869.4039 310.3207 -48828.8987 -26695.3173 311.0777 -351.1572 -325.2040 310641.0810 22.1061 22.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46505000 PRESSURE: 46505500 -532.681 -112.011 155.59 -112.011 -918.251 -60.2072 155.59 -60.2072 -1105.18 GPRESSURE: 46505500 -511.035 -225.776 37.0946 -83.3284 -742.354 35.9092 134.51 -39.3196 -1228.42 PRESSAVG: 46505500 -2.8664 -0.315473 -8.19582 -0.315473 50.1221 4.81839 -8.19582 4.81839 -25.2449 GPRESSAVG: 46505500 -1.76044 0.40633 -7.68418 0.282634 51.2681 5.3843 -6.79469 2.2736 -25.8249 TIMING: 46505500 CPU: 47113.8, 0.00837525/step Wall: 47113.8, 0.00837525/step, 8.12981 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46505500 1922.5182 10333.5994 6892.5073 93.5620 -67506.3924 -748.8182 0.0000 0.0000 22059.8819 -26953.1418 311.7393 -49013.0237 -26783.3066 312.1927 -852.0382 -827.2708 312430.6313 7.3369 7.8943 LDB: ============= START OF LOAD BALANCING ============== 47119.4 LDB: ============== END OF LOAD BALANCING =============== 47119.4 LDB: =============== DONE WITH MIGRATION ================ 47119.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47119.7 LDB: Largest compute 2942 load 0.040926 is 13.8% of average load 0.296524 LDB: Average compute 0.010217 is 3.4% of average load 0.296524 LDB: TIME 47119.7 LOAD: AVG 0.296524 MAX 0.318222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47119.7 LOAD: AVG 0.296524 MAX 0.318222 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47119.7 LOAD: AVG 0.296524 MAX 0.31277 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47119.7 LDB: =============== DONE WITH MIGRATION ================ 47119.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46506000 -710.697 -15.4118 430.17 -15.4118 493.487 -108.389 430.17 -108.389 -188.416 GPRESSURE: 46506000 -573.603 -99.3825 389.7 -172.437 390.19 -171.365 393.979 41.0732 -234.362 PRESSAVG: 46506000 25.4714 6.91404 -53.3616 6.91404 -27.5946 -0.900139 -53.3616 -0.900139 22.636 GPRESSAVG: 46506000 26.0739 7.47637 -52.8457 7.02434 -25.3976 -0.842877 -53.2751 1.88407 22.9926 TIMING: 46506000 CPU: 47118, 0.00835669/step Wall: 47118, 0.00835669/step, 8.11064 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46506000 1867.1318 10295.9119 6916.1610 79.8119 -67809.8931 -467.3107 0.0000 0.0000 21978.7368 -27139.4504 310.5926 -49118.1871 -26971.1226 310.7664 -135.2086 -139.2584 311635.1399 6.8376 7.8896 PRESSURE: 46506500 64.1382 -202.877 182.492 -202.877 483.649 -103.275 182.492 -103.275 -413.752 GPRESSURE: 46506500 -102.843 90.5652 181.698 -214.232 458.527 21.747 200.767 96.2194 -222.201 PRESSAVG: 46506500 5.16382 -6.02615 21.1998 -6.02615 -15.85 84.9422 21.1998 84.9422 30.6711 GPRESSAVG: 46506500 4.28146 -3.18756 22.1792 -6.27074 -15.7362 84.5151 21.2302 83.5384 31.4639 TIMING: 46506500 CPU: 47122.1, 0.00828493/step Wall: 47122.1, 0.00828493/step, 8.03984 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46506500 1884.4493 10227.6544 6905.4364 83.0311 -68056.1724 -293.5256 0.0000 0.0000 21956.3944 -27292.7324 310.2769 -49249.1268 -27119.6492 309.9598 44.6784 44.4941 311761.4359 6.6616 6.6697 PRESSURE: 46507000 382.413 -302.339 97.1263 -302.339 -56.9706 -213.971 97.1263 -213.971 900.504 GPRESSURE: 46507000 418.484 -422.551 133.217 -73.5453 78.5136 -87.5559 79.1347 -89.88 863.464 PRESSAVG: 46507000 23.4735 29.3076 -4.83098 29.3076 -30.1181 75.7874 -4.83098 75.7874 -14.6557 GPRESSAVG: 46507000 23.4808 27.703 -5.72176 28.5378 -30.1563 77.9118 -4.35374 79.0901 -14.6674 TIMING: 46507000 CPU: 47126.3, 0.00834489/step Wall: 47126.3, 0.00834489/step, 8.09686 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46507000 1880.3564 10368.8161 6902.1130 83.2959 -68294.4488 -204.7612 0.0000 0.0000 22002.2723 -27262.3562 310.9252 -49264.6285 -27089.1708 309.8151 408.6486 453.4872 311702.9611 -7.1001 -7.1143 PRESSURE: 46507500 -410.273 -337.567 186.069 -337.567 -239.588 -182.97 186.069 -182.97 -477.542 GPRESSURE: 46507500 -263.673 -197.59 218.359 -233.789 -287.537 -117.729 43.9831 -219.804 -478.106 PRESSAVG: 46507500 43.4316 37.4183 70.8861 37.4183 -63.8909 58.1493 70.8861 58.1493 16.341 GPRESSAVG: 46507500 43.664 39.6342 71.9746 36.6903 -64.1205 58.3042 70.3766 54.919 17.8596 TIMING: 46507500 CPU: 47130.5, 0.00839682/step Wall: 47130.5, 0.00839682/step, 8.14608 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46507500 1877.7352 10333.2881 6917.6886 93.8636 -67443.8411 -809.4691 0.0000 0.0000 21879.5703 -27151.1644 309.1913 -49030.7347 -26978.4571 310.0123 -375.8012 -343.1055 311221.3185 -1.3727 -0.8657 LDB: ============= START OF LOAD BALANCING ============== 47132.7 LDB: ============== END OF LOAD BALANCING =============== 47132.7 LDB: =============== DONE WITH MIGRATION ================ 47132.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47133 LDB: Largest compute 2942 load 0.038250 is 12.9% of average load 0.296590 LDB: Average compute 0.010221 is 3.4% of average load 0.296590 LDB: TIME 47133 LOAD: AVG 0.29659 MAX 0.321257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47133.1 LOAD: AVG 0.29659 MAX 0.321257 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47133.1 LOAD: AVG 0.29659 MAX 0.311772 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47133.1 LDB: =============== DONE WITH MIGRATION ================ 47133.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46508000 236.508 -232.156 -221.843 -232.156 -227.437 -149.554 -221.843 -149.554 346.813 GPRESSURE: 46508000 428.104 -109.337 -203.483 -173.258 -260.568 37.0706 -120.477 -81.4321 186.869 PRESSAVG: 46508000 -7.60822 0.629908 36.9205 0.629908 43.1943 -18.2283 36.9205 -18.2283 2.05374 GPRESSAVG: 46508000 -9.333 -2.28791 37.6273 3.23227 43.9083 -17.6454 37.9082 -16.3931 2.11858 TIMING: 46508000 CPU: 47134.7, 0.00833555/step Wall: 47134.7, 0.00833556/step, 8.08549 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46508000 1906.4516 10298.9018 6805.5966 69.4559 -67773.8339 -618.0914 0.0000 0.0000 21857.9422 -27453.5772 308.8856 -49311.5194 -27289.7134 309.7645 118.6279 118.1350 310055.3025 12.5466 12.2313 PRESSURE: 46508500 -590.929 -125.261 85.8952 -125.261 -662.34 181.053 85.8952 181.053 310.136 GPRESSURE: 46508500 -386.339 -48.9882 60.4798 -149.023 -637.409 122.839 76.9407 167.941 176.016 PRESSAVG: 46508500 35.7545 -4.89313 9.34743 -4.89313 -8.67979 -66.6532 9.34743 -66.6532 -12.5681 GPRESSAVG: 46508500 35.9411 -4.57617 8.56532 -5.18809 -8.78852 -67.2487 10.7426 -65.5352 -13.4159 TIMING: 46508500 CPU: 47138.8, 0.00829423/step Wall: 47138.8, 0.00829423/step, 8.04425 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46508500 1894.4839 10266.3755 6873.7553 77.4556 -67708.0733 -653.4537 0.0000 0.0000 21988.4463 -27261.0105 310.7298 -49249.4568 -27086.0028 309.8882 -314.3778 -282.5774 311648.6799 4.8356 4.5789 PRESSURE: 46509000 -309.413 -257.382 -43.0317 -257.382 259.436 -24.0278 -43.0317 -24.0278 -33.3569 GPRESSURE: 46509000 -380.095 -231.577 -146.892 -338.17 240.913 -111.936 -183.721 -214.782 32.0943 PRESSAVG: 46509000 9.1422 33.7815 2.48421 33.7815 28.021 -56.6197 2.48421 -56.6197 -2.62459 GPRESSAVG: 46509000 9.34271 33.0809 3.70117 33.2885 27.9763 -57.6496 2.9886 -57.1096 -1.85218 TIMING: 46509000 CPU: 47142.9, 0.00827354/step Wall: 47142.9, 0.00827355/step, 8.02304 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46509000 1839.9472 10419.8918 6868.8693 77.6624 -67578.8439 -772.5812 0.0000 0.0000 21883.2782 -27261.7761 309.2437 -49145.0543 -27079.1392 310.5047 -27.7779 -35.6958 311531.2450 11.5129 11.8223 LDB: ============= START OF LOAD BALANCING ============== 47146 LDB: ============== END OF LOAD BALANCING =============== 47146 LDB: =============== DONE WITH MIGRATION ================ 47146 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47146.3 LDB: Largest compute 130 load 0.036323 is 12.2% of average load 0.296637 LDB: Average compute 0.010229 is 3.4% of average load 0.296637 LDB: TIME 47146.3 LOAD: AVG 0.296637 MAX 0.319134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47146.3 LOAD: AVG 0.296637 MAX 0.319134 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47146.3 LOAD: AVG 0.296637 MAX 0.312651 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47146.3 LDB: =============== DONE WITH MIGRATION ================ 47146.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46509500 -311.736 -16.0922 -262.479 -16.0922 45.7328 -93.2727 -262.479 -93.2727 17.2181 GPRESSURE: 46509500 -328.623 -20.9592 -185.887 2.45119 127.482 -172.635 -151.57 -119.777 72.2502 PRESSAVG: 46509500 -1.41725 36.4883 -51.2137 36.4883 -26.8977 59.8296 -51.2137 59.8296 -53.858 GPRESSAVG: 46509500 -0.892524 38.2811 -51.1394 38.598 -25.4335 60.4751 -51.4505 59.5748 -53.2515 TIMING: 46509500 CPU: 47147.1, 0.00831871/step Wall: 47147.1, 0.00831871/step, 8.06568 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46509500 1878.0981 10312.6141 6865.9285 85.0851 -67455.4533 -624.0493 0.0000 0.0000 21819.1444 -27118.6325 308.3373 -48937.7769 -26952.1331 309.9193 -82.9285 -42.9636 311822.8009 -27.3910 -26.5259 WRITING COORDINATES TO DCD FILE AT STEP 46510000 WRITING COORDINATES TO RESTART FILE AT STEP 46510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46510000 122.779 -95.7529 -346.148 -95.7529 44.6687 48.045 -346.148 48.045 -720.931 GPRESSURE: 46510000 2.73597 -177.567 -341.359 -68.5128 54.0864 100.13 -579.039 -95.0031 -596.364 PRESSAVG: 46510000 9.62322 5.02028 42.9502 5.02028 -6.08462 28.0352 42.9502 28.0352 -5.24849 GPRESSAVG: 46510000 8.75493 7.24687 41.5404 4.79954 -5.15519 28.4696 42.1258 30.9904 -5.60162 TIMING: 46510000 CPU: 47151.3, 0.00834296/step Wall: 47151.3, 0.00834297/step, 8.08804 hours remaining, 3851.933594 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: 46510000 1860.8778 10395.2500 6896.4922 87.8705 -67488.6900 -788.6471 0.0000 0.0000 22134.3606 -26902.4861 312.7918 -49036.8467 -26728.5707 311.1505 -184.4943 -179.8472 310949.9764 -0.5700 -0.6673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46510000 PRESSURE: 46510500 -817.805 214.11 -100.311 214.11 -163.435 -316.565 -100.311 -316.565 309.829 GPRESSURE: 46510500 -970.142 293.169 -113.851 319.707 14.0356 -247.139 -74.0936 -68.4231 312.579 PRESSAVG: 46510500 27.505 22.1211 -18.6426 22.1211 -27.4692 53.0158 -18.6426 53.0158 -22.1911 GPRESSAVG: 46510500 25.6696 22.7953 -16.7554 22.4574 -27.6911 51.2396 -18.095 54.6407 -22.1834 TIMING: 46510500 CPU: 47155.4, 0.00831333/step Wall: 47155.4, 0.00831333/step, 8.05816 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46510500 1871.6677 10317.7988 6894.7113 81.9236 -67554.8727 -683.0873 0.0000 0.0000 21982.3186 -27089.5400 310.6432 -49071.8586 -26914.6326 310.9411 -223.8039 -214.5092 311721.1621 -7.3851 -8.0683 LDB: ============= START OF LOAD BALANCING ============== 47159.3 LDB: ============== END OF LOAD BALANCING =============== 47159.3 LDB: =============== DONE WITH MIGRATION ================ 47159.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47159.6 LDB: Largest compute 2936 load 0.038852 is 13.1% of average load 0.297218 LDB: Average compute 0.010216 is 3.4% of average load 0.297218 LDB: TIME 47159.6 LOAD: AVG 0.297218 MAX 0.316101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47159.7 LOAD: AVG 0.297218 MAX 0.316101 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47159.7 LOAD: AVG 0.297218 MAX 0.3135 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47159.7 LDB: =============== DONE WITH MIGRATION ================ 47159.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46511000 45.3846 -302.143 80.5594 -302.143 -81.755 428.65 80.5594 428.65 478.209 GPRESSURE: 46511000 208.219 -125.264 10.5592 -171.658 -156.059 495.366 -47.0622 394.676 558.411 PRESSAVG: 46511000 114.481 -16.7935 -31.8342 -16.7935 -9.0972 -52.6635 -31.8342 -52.6635 1.02381 GPRESSAVG: 46511000 115.849 -19.1016 -31.1767 -15.6402 -8.41654 -52.2024 -29.4986 -54.0781 0.704877 TIMING: 46511000 CPU: 47159.6, 0.00833517/step Wall: 47159.6, 0.00833517/step, 8.07817 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46511000 1904.3797 10431.8976 6902.2982 76.6123 -67833.0406 -470.9927 0.0000 0.0000 21987.8788 -27000.9666 310.7218 -48988.8454 -26835.5777 310.9919 147.2795 203.5237 311301.8933 35.4692 36.0457 PRESSURE: 46511500 67.2474 -112.322 68.8837 -112.322 125.505 -269.527 68.8837 -269.527 -482.546 GPRESSURE: 46511500 58.1895 36.7535 223.337 -117.339 117.556 -59.9431 154.661 -31.0027 -439.33 PRESSAVG: 46511500 -15.9479 -26.3914 -17.0864 -26.3914 18.8291 30.3806 -17.0864 30.3806 -9.97191 GPRESSAVG: 46511500 -15.618 -27.463 -18.9467 -28.4803 18.25 28.7476 -16.4637 31.2823 -11.72 TIMING: 46511500 CPU: 47163.8, 0.00834268/step Wall: 47163.8, 0.00834268/step, 8.08429 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46511500 1903.5383 10290.6317 6876.6431 79.9788 -67721.0296 -538.8936 0.0000 0.0000 21816.8239 -27292.3075 308.3046 -49109.1314 -27124.7048 309.8622 -96.5978 -87.8617 311149.5093 -2.3636 -3.0293 PRESSURE: 46512000 -329.957 -139.352 -13.9999 -139.352 -302.199 -211.853 -13.9999 -211.853 96.5617 GPRESSURE: 46512000 -454.418 25.558 117.248 82.2749 -172.025 -274.13 -61.4118 -195.185 72.7864 PRESSAVG: 46512000 -0.677467 -6.8657 -25.1044 -6.8657 38.3389 78.7897 -25.1044 78.7897 19.0178 GPRESSAVG: 46512000 0.931838 -5.38994 -24.6133 -8.57206 38.3829 79.3053 -26.8605 79.3358 17.8893 TIMING: 46512000 CPU: 47168, 0.00839141/step Wall: 47168, 0.00839141/step, 8.13035 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46512000 1876.2357 10505.9315 6891.5922 78.2398 -67865.9679 -599.5070 0.0000 0.0000 21922.1413 -27191.3343 309.7928 -49113.4756 -27012.6210 310.3708 -178.5314 -184.5523 309596.2701 18.8931 19.0680 LDB: ============= START OF LOAD BALANCING ============== 47172.7 LDB: ============== END OF LOAD BALANCING =============== 47172.7 LDB: =============== DONE WITH MIGRATION ================ 47172.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47173 LDB: Largest compute 132 load 0.039955 is 13.4% of average load 0.297295 LDB: Average compute 0.010236 is 3.4% of average load 0.297295 LDB: TIME 47173 LOAD: AVG 0.297295 MAX 0.321143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47173 LOAD: AVG 0.297295 MAX 0.321143 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47173 LOAD: AVG 0.297295 MAX 0.312799 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47173 LDB: =============== DONE WITH MIGRATION ================ 47173 Info: useSync: 1 useProxySync: 0 PRESSURE: 46512500 -365.015 -20.6113 -181.798 -20.6113 -337.753 354.506 -181.798 354.506 146.512 GPRESSURE: 46512500 -395.01 137.568 -31.8999 -81.0371 -289.76 338.61 -58.2847 226.737 135.66 PRESSAVG: 46512500 19.4317 22.8002 -27.3449 22.8002 -52.1978 29.5189 -27.3449 29.5189 6.47965 GPRESSAVG: 46512500 17.8686 22.9085 -28.5424 25.0311 -51.907 32.0501 -25.86 27.334 6.65875 TIMING: 46512500 CPU: 47172.2, 0.00839384/step Wall: 47172.2, 0.00839384/step, 8.13153 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46512500 1881.0968 10390.5554 6878.1372 89.9038 -67720.0128 -670.7581 0.0000 0.0000 21899.9035 -27251.1742 309.4786 -49151.0777 -27079.9276 310.0968 -185.4188 -183.0369 310715.5649 -8.7621 -9.1266 PRESSURE: 46513000 143.691 357.096 -280.133 357.096 283.622 83.6136 -280.133 83.6136 4.85439 GPRESSURE: 46513000 210.166 262.832 -131.998 382.979 244.042 141.654 -271.069 -72.4692 104.978 PRESSAVG: 46513000 23.6951 1.028 -33.5987 1.028 -7.13467 7.69798 -33.5987 7.69798 -12.0265 GPRESSAVG: 46513000 23.895 1.77123 -31.1675 1.2799 -6.55759 7.99956 -34.9281 7.97036 -11.1698 TIMING: 46513000 CPU: 47176.3, 0.00830533/step Wall: 47176.3, 0.00830534/step, 8.04464 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46513000 1917.0708 10268.1506 6902.0826 77.9238 -67779.7838 -615.9599 0.0000 0.0000 22007.8572 -27222.6587 311.0041 -49230.5159 -27041.8957 310.5156 144.0559 186.3953 312375.5179 1.5113 2.0559 PRESSURE: 46513500 373.132 51.5641 -237.411 51.5641 34.34 225.108 -237.411 225.108 -272.522 GPRESSURE: 46513500 394.009 124.912 -315.869 30.6257 12.0086 229.514 -458.563 133.601 -204.84 PRESSAVG: 46513500 60.3623 -34.5601 -15.1091 -34.5601 -91.9172 16.2647 -15.1091 16.2647 8.76883 GPRESSAVG: 46513500 62.0824 -33.007 -17.1091 -34.2053 -91.6003 15.6547 -13.9442 16.9172 8.87703 TIMING: 46513500 CPU: 47180.5, 0.00837224/step Wall: 47180.5, 0.00837224/step, 8.10828 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46513500 1927.3791 10286.7515 6866.4433 92.3768 -67491.2710 -619.6490 0.0000 0.0000 21993.2087 -26944.7606 310.7971 -48937.9694 -26776.6347 310.4488 44.9832 67.0592 312207.5378 -7.5954 -6.8803 LDB: ============= START OF LOAD BALANCING ============== 47186.1 LDB: ============== END OF LOAD BALANCING =============== 47186.1 LDB: =============== DONE WITH MIGRATION ================ 47186.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47186.4 LDB: Largest compute 134 load 0.038342 is 13.0% of average load 0.295709 LDB: Average compute 0.010165 is 3.4% of average load 0.295709 LDB: TIME 47186.4 LOAD: AVG 0.295709 MAX 0.324248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47186.4 LOAD: AVG 0.295709 MAX 0.324248 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47186.4 LOAD: AVG 0.295709 MAX 0.311854 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47186.4 LDB: =============== DONE WITH MIGRATION ================ 47186.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46514000 -58.4468 255.9 18.7023 255.9 -460.625 16.4542 18.7023 16.4542 -723.26 GPRESSURE: 46514000 13.5285 300.575 76.7149 83.0345 -516.062 3.05138 -18.7901 -5.47709 -638.397 PRESSAVG: 46514000 -19.0344 -14.7655 -9.2658 -14.7655 18.5097 -27.67 -9.2658 -27.67 -36.72 GPRESSAVG: 46514000 -17.4228 -14.6498 -6.60421 -14.814 19.3144 -28.4075 -11.7222 -28.2021 -36.2295 TIMING: 46514000 CPU: 47184.7, 0.00839728/step Wall: 47184.7, 0.00839728/step, 8.13136 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46514000 1896.2364 10273.8221 6856.6309 84.4426 -67503.1597 -606.7120 0.0000 0.0000 22025.5282 -26973.2117 311.2539 -48998.7399 -26799.2623 310.7491 -414.1104 -380.3103 312594.9863 -12.4149 -11.4460 PRESSURE: 46514500 -302.438 -60.473 183.73 -60.473 -96.2789 101.429 183.73 101.429 164.475 GPRESSURE: 46514500 -212.568 -47.622 215.448 -63.5074 -98.296 58.0115 234.969 260.389 142.41 PRESSAVG: 46514500 -26.8703 17.2559 25.7557 17.2559 -35.4132 65.3118 25.7557 65.3118 -44.2183 GPRESSAVG: 46514500 -26.3593 16.6277 26.0214 19.1141 -34.4423 66.3755 25.8299 63.0002 -42.9796 TIMING: 46514500 CPU: 47188.9, 0.00836716/step Wall: 47188.9, 0.00836716/step, 8.10104 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46514500 1836.8212 10305.3300 6888.0658 81.5771 -67620.3259 -593.3793 0.0000 0.0000 22041.1089 -27060.8023 311.4740 -49101.9112 -26889.8975 311.6789 -78.0805 -56.1514 311605.0198 -35.5006 -34.5937 WRITING COORDINATES TO DCD FILE AT STEP 46515000 WRITING COORDINATES TO RESTART FILE AT STEP 46515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46515000 189.514 -48.2292 248.953 -48.2292 -449.117 -182.495 248.953 -182.495 -749.914 GPRESSURE: 46515000 168.282 -92.6295 69.846 71.7486 -365.308 -223.231 270.304 -42.3104 -758.883 PRESSAVG: 46515000 71.7537 -26.4687 82.7036 -26.4687 -41.756 23.9436 82.7036 23.9436 -22.8733 GPRESSAVG: 46515000 71.6871 -24.0927 82.5803 -28.0931 -42.2574 23.0599 82.6853 21.9502 -23.119 TIMING: 46515000 CPU: 47193.1, 0.00841706/step Wall: 47193.1, 0.00841706/step, 8.14818 hours remaining, 3851.933594 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: 46515000 1842.0715 10424.1808 6858.0696 72.3632 -67799.8185 -542.3117 0.0000 0.0000 22109.4425 -27036.0024 312.4397 -49145.4449 -26861.0648 311.3928 -336.5060 -318.6365 311973.1185 2.3748 2.1036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46515000 PRESSURE: 46515500 -115.713 54.3101 431.075 54.3101 37.0531 -86.7858 431.075 -86.7858 239.641 GPRESSURE: 46515500 -179.242 -55.6642 311.26 235.96 272.767 -46.3134 481.603 -29.4488 161.106 PRESSAVG: 46515500 -65.2565 -93.9716 34.6957 -93.9716 -26.9309 64.7344 34.6957 64.7344 -51.077 GPRESSAVG: 46515500 -65.5187 -96.6309 35.6396 -93.5442 -27.4458 65.574 36.2554 65.628 -51.2222 TIMING: 46515500 CPU: 47197.3, 0.00839588/step Wall: 47197.3, 0.00839588/step, 8.12651 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46515500 1847.4891 10483.8896 6885.2604 72.4793 -67524.6066 -736.3557 0.0000 0.0000 22039.0936 -26932.7504 311.4456 -48971.8440 -26752.1215 310.5642 53.6605 84.8768 311802.3082 -47.7548 -48.0622 LDB: ============= START OF LOAD BALANCING ============== 47199.5 LDB: ============== END OF LOAD BALANCING =============== 47199.5 LDB: =============== DONE WITH MIGRATION ================ 47199.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47199.9 LDB: Largest compute 94 load 0.037777 is 12.7% of average load 0.296712 LDB: Average compute 0.010203 is 3.4% of average load 0.296712 LDB: TIME 47199.9 LOAD: AVG 0.296712 MAX 0.320653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47199.9 LOAD: AVG 0.296712 MAX 0.320653 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47199.9 LOAD: AVG 0.296712 MAX 0.312747 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47199.9 LDB: =============== DONE WITH MIGRATION ================ 47199.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46516000 159.465 -27.2691 704.35 -27.2691 432.099 367.646 704.35 367.646 -94.1223 GPRESSURE: 46516000 173.133 128.043 558.697 -1.75023 415.294 321.524 261.716 308.233 -104.521 PRESSAVG: 46516000 -26.1895 -32.6575 28.5142 -32.6575 29.7211 56.171 28.5142 56.171 -1.86131 GPRESSAVG: 46516000 -23.9736 -32.2075 29.8645 -32.4278 28.8342 54.9207 29.096 55.6724 -1.76833 TIMING: 46516000 CPU: 47201.5, 0.00840685/step Wall: 47201.5, 0.00840685/step, 8.13596 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46516000 1876.9656 10416.1110 6854.5719 76.6061 -67522.8158 -603.7836 0.0000 0.0000 22064.9301 -26837.4148 311.8107 -48902.3449 -26666.9265 311.4646 165.8141 161.3022 311295.0669 0.5568 1.0307 PRESSURE: 46516500 -22.892 243.809 -196.153 243.809 -5.13894 291.842 -196.153 291.842 645.218 GPRESSURE: 46516500 -75.0321 337.858 -252.264 244.627 129.476 360.244 -174.259 368.97 578.126 PRESSAVG: 46516500 7.64314 -2.34043 20.4007 -2.34043 -15.8849 -36.3125 20.4007 -36.3125 -15.9665 GPRESSAVG: 46516500 7.64605 -1.89611 21.3238 -2.68377 -14.822 -35.3126 17.3772 -35.6482 -18.7715 TIMING: 46516500 CPU: 47205.7, 0.00834254/step Wall: 47205.7, 0.00834254/step, 8.07257 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46516500 1855.2007 10378.1230 6851.4260 76.5021 -67600.6027 -608.6378 0.0000 0.0000 21927.0910 -27120.8976 309.8628 -49047.9886 -26958.9674 311.5389 205.7289 210.8567 311371.0428 -8.0694 -8.6491 PRESSURE: 46517000 -288.915 -122.437 -37.812 -122.437 -17.985 89.7289 -37.812 89.7289 246.847 GPRESSURE: 46517000 -314.722 45.7683 -34.234 -79.8219 -9.62772 129.272 94.5857 127.739 266.738 PRESSAVG: 46517000 29.9463 6.61555 66.8672 6.61555 -6.77741 -29.3402 66.8672 -29.3402 -10.2906 GPRESSAVG: 46517000 29.8624 6.77151 65.7927 8.50692 -4.7734 -29.917 64.9929 -28.9475 -11.4851 TIMING: 46517000 CPU: 47209.8, 0.00833282/step Wall: 47209.8, 0.00833282/step, 8.062 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46517000 1872.5785 10285.4629 6887.5863 80.7826 -67875.0159 -566.8176 0.0000 0.0000 21856.0144 -27459.4089 308.8584 -49315.4233 -27291.0746 309.8311 -20.0176 -19.2039 310835.6457 4.2928 4.5346 LDB: ============= START OF LOAD BALANCING ============== 47212.9 LDB: ============== END OF LOAD BALANCING =============== 47212.9 LDB: =============== DONE WITH MIGRATION ================ 47212.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47213.2 LDB: Largest compute 1092 load 0.039435 is 13.3% of average load 0.295533 LDB: Average compute 0.010176 is 3.4% of average load 0.295533 LDB: TIME 47213.2 LOAD: AVG 0.295533 MAX 0.317183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47213.2 LOAD: AVG 0.295533 MAX 0.317183 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47213.2 LOAD: AVG 0.295533 MAX 0.311324 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47213.2 LDB: =============== DONE WITH MIGRATION ================ 47213.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46517500 -182.636 -60.0534 92.8626 -60.0534 -688.936 63.5036 92.8626 63.5036 -78.2743 GPRESSURE: 46517500 -209.502 55.7433 161.858 -37.9396 -567.826 8.26749 254.621 22.2968 -140.481 PRESSAVG: 46517500 -28.3868 -16.4956 -35.0006 -16.4956 -19.4128 -59.92 -35.0006 -59.92 4.3577 GPRESSAVG: 46517500 -27.9899 -14.0212 -35.9156 -15.8994 -18.1508 -59.1423 -36.5475 -59.7626 2.97277 TIMING: 46517500 CPU: 47214, 0.00837281/step Wall: 47214, 0.00837281/step, 8.09953 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46517500 1891.3931 10327.7523 6892.3809 91.9072 -67679.9560 -631.4593 0.0000 0.0000 21798.5219 -27309.4599 308.0459 -49107.9818 -27143.3604 309.4902 -316.6154 -305.9363 312427.2750 -14.4807 -14.3893 PRESSURE: 46518000 321.708 -43.863 6.16775 -43.863 -307.245 -78.8888 6.16775 -78.8888 -744.083 GPRESSURE: 46518000 325.228 -15.1982 0.152639 12.9939 -455.4 -142.702 67.9589 34.414 -557.131 PRESSAVG: 46518000 -20.7323 10.1637 25.9158 10.1637 -9.62584 -39.7378 25.9158 -39.7378 -33.5569 GPRESSAVG: 46518000 -21.2496 9.28176 24.6768 10.4592 -10.5247 -39.6721 30.0412 -39.9687 -33.2951 TIMING: 46518000 CPU: 47218.2, 0.00834809/step Wall: 47218.2, 0.00834809/step, 8.07446 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46518000 1900.8269 10346.3949 6861.2488 80.0044 -67705.6383 -578.6638 0.0000 0.0000 22038.7359 -27057.0912 311.4405 -49095.8271 -26880.9418 310.4231 -243.2067 -229.1009 311222.5291 -21.3050 -21.6898 PRESSURE: 46518500 90.2799 91.4494 -562.15 91.4494 -34.6949 134.964 -562.15 134.964 75.6281 GPRESSURE: 46518500 48.1562 24.2467 -521.208 125.925 46.1468 -36.9595 -590.058 30.6504 136.938 PRESSAVG: 46518500 68.287 14.8065 78.0999 14.8065 -28.1315 15.9907 78.0999 15.9907 -7.51322 GPRESSAVG: 46518500 68.4065 15.8481 76.4686 12.6183 -27.3769 16.5586 77.6968 17.2881 -8.73358 TIMING: 46518500 CPU: 47222.4, 0.00835898/step Wall: 47222.4, 0.00835898/step, 8.08383 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46518500 1841.7418 10267.4533 6873.9867 80.0558 -67648.3026 -672.7732 0.0000 0.0000 22205.5090 -27052.3292 313.7973 -49257.8381 -26880.3950 310.2882 43.7377 77.0802 310510.8027 10.8808 10.7654 LDB: ============= START OF LOAD BALANCING ============== 47226.3 LDB: ============== END OF LOAD BALANCING =============== 47226.3 LDB: =============== DONE WITH MIGRATION ================ 47226.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47226.6 LDB: Largest compute 1114 load 0.038496 is 13.0% of average load 0.297131 LDB: Average compute 0.010253 is 3.5% of average load 0.297131 LDB: TIME 47226.6 LOAD: AVG 0.297131 MAX 0.318269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47226.6 LOAD: AVG 0.297131 MAX 0.318269 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47226.6 LOAD: AVG 0.297131 MAX 0.313418 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47226.6 LDB: =============== DONE WITH MIGRATION ================ 47226.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46519000 79.6453 57.3525 -12.59 57.3525 255.759 150.69 -12.59 150.69 -200.59 GPRESSURE: 46519000 180.789 -50.564 -32.1833 65.9531 379.14 131.341 -60.9445 62.3822 -371.955 PRESSAVG: 46519000 -2.83338 -9.99524 64.4622 -9.99524 -17.4158 15.7727 64.4622 15.7727 -38.2779 GPRESSAVG: 46519000 -2.03775 -10.5186 62.5836 -8.79194 -16.4203 16.7925 66.0791 16.0416 -38.8917 TIMING: 46519000 CPU: 47226.5, 0.00836428/step Wall: 47226.5, 0.00836427/step, 8.08779 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46519000 1838.5175 10413.5347 6859.7089 91.7839 -67450.4126 -737.4968 0.0000 0.0000 21997.3242 -26987.0402 310.8553 -48984.3643 -26821.6405 312.2265 44.9383 62.6577 311500.5524 -19.5090 -19.1166 PRESSURE: 46519500 135.574 385.318 189.967 385.318 649.033 168.122 189.967 168.122 822.101 GPRESSURE: 46519500 -6.84822 385.001 341.149 279.138 793.043 187.314 -46.7992 259.743 873.177 PRESSAVG: 46519500 0.334652 0.11581 36.4508 0.11581 -4.393 -2.97345 36.4508 -2.97345 6.63893 GPRESSAVG: 46519500 -1.68814 2.21134 35.47 -2.51723 -4.88377 -3.85139 32.6546 -3.54158 5.46751 TIMING: 46519500 CPU: 47230.7, 0.00833909/step Wall: 47230.7, 0.0083391/step, 8.06228 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46519500 1866.6402 10312.4867 6906.4837 90.0310 -67582.4109 -617.5688 0.0000 0.0000 22037.3439 -26986.9943 311.4208 -49024.3382 -26812.2340 311.7223 535.5694 553.1239 312759.4922 0.8602 -0.3681 WRITING COORDINATES TO DCD FILE AT STEP 46520000 WRITING COORDINATES TO RESTART FILE AT STEP 46520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46520000 -470.757 -294.655 218.668 -294.655 -491.749 -101.327 218.668 -101.327 -296.742 GPRESSURE: 46520000 -311.652 -226.931 256.666 -185.784 -582.449 -138.235 289.089 43.5099 -308.769 PRESSAVG: 46520000 34.3735 7.55441 -1.14673 7.55441 -70.7913 -41.5082 -1.14673 -41.5082 -7.61147 GPRESSAVG: 46520000 33.2962 7.68523 -1.79552 7.43389 -71.6712 -41.9113 -1.138 -43.1526 -8.61914 TIMING: 46520000 CPU: 47235, 0.00852453/step Wall: 47235, 0.00852453/step, 8.24038 hours remaining, 3851.933594 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: 46520000 1882.1409 10363.9188 6818.4288 87.9349 -67536.9481 -671.5715 0.0000 0.0000 22026.9855 -27029.1107 311.2745 -49056.0963 -26847.3913 311.1914 -419.7493 -400.9569 311698.6164 -14.6764 -15.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46520000 LDB: ============= START OF LOAD BALANCING ============== 47239.7 LDB: ============== END OF LOAD BALANCING =============== 47239.7 LDB: =============== DONE WITH MIGRATION ================ 47239.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47240.1 LDB: Largest compute 1114 load 0.037938 is 12.8% of average load 0.296683 LDB: Average compute 0.010206 is 3.4% of average load 0.296683 LDB: TIME 47240.1 LOAD: AVG 0.296683 MAX 0.321537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47240.1 LOAD: AVG 0.296683 MAX 0.321537 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47240.1 LOAD: AVG 0.296683 MAX 0.312742 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47240.1 LDB: =============== DONE WITH MIGRATION ================ 47240.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46520500 -303.813 -355.97 519.565 -355.97 12.8531 113.937 519.565 113.937 107.801 GPRESSURE: 46520500 -307.219 -156.318 431.09 -328.503 -180.813 215.909 417.049 340.24 340.234 PRESSAVG: 46520500 90.8768 -42.9249 -28.2123 -42.9249 -66.6704 3.75337 -28.2123 3.75337 -2.56082 GPRESSAVG: 46520500 91.4866 -43.908 -30.0462 -40.7405 -65.7709 6.40003 -27.129 4.37805 -2.67028 TIMING: 46520500 CPU: 47239.2, 0.00842045/step Wall: 47239.2, 0.00842045/step, 8.1386 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46520500 1893.3933 10391.6350 6879.2542 82.2078 -67696.8218 -518.0691 0.0000 0.0000 22049.3409 -26919.0597 311.5904 -48968.4006 -26756.6495 311.1033 -61.0528 -49.2661 311513.5133 7.2152 7.6818 PRESSURE: 46521000 720.51 -324.481 -139.601 -324.481 60.3296 -272.993 -139.601 -272.993 373.016 GPRESSURE: 46521000 583.819 -128.761 -74.2705 -200.821 107.535 -149.658 -237.789 -162.307 458.105 PRESSAVG: 46521000 51.023 45.6919 -9.77615 45.6919 -37.0893 29.5763 -9.77615 29.5763 8.61395 GPRESSAVG: 46521000 51.1643 46.7508 -8.84772 45.496 -35.4964 28.0637 -10.3609 29.4357 8.29192 TIMING: 46521000 CPU: 47243.4, 0.00837666/step Wall: 47243.4, 0.00837666/step, 8.09511 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46521000 1885.0591 10285.1470 6806.9564 84.1398 -67812.4499 -498.9945 0.0000 0.0000 22031.5435 -27218.5986 311.3389 -49250.1421 -27037.9076 311.1397 384.6189 383.1530 310927.2718 7.5159 7.9866 PRESSURE: 46521500 495.917 -186.637 163.809 -186.637 -103.434 133.742 163.809 133.742 384.154 GPRESSURE: 46521500 445.108 -113.923 67.2926 -220.56 33.6792 59.5512 139.595 209.524 308.83 PRESSAVG: 46521500 118.528 13.2221 -4.10771 13.2221 -84.4004 -72.0561 -4.10771 -72.0561 29.7173 GPRESSAVG: 46521500 117.878 13.3919 -3.52307 14.8581 -82.4572 -71.8374 -4.75598 -70.6762 28.9329 TIMING: 46521500 CPU: 47247.6, 0.00835054/step Wall: 47247.6, 0.00835054/step, 8.06871 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46521500 1839.2534 10339.6337 6827.0789 94.2898 -68327.9248 -338.6934 0.0000 0.0000 21767.2641 -27799.0984 307.6042 -49566.3625 -27629.4670 308.1434 258.8791 262.5391 310229.4294 21.2817 21.4512 LDB: ============= START OF LOAD BALANCING ============== 47253.1 LDB: ============== END OF LOAD BALANCING =============== 47253.1 LDB: =============== DONE WITH MIGRATION ================ 47253.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47253.4 LDB: Largest compute 1444 load 0.037858 is 12.8% of average load 0.295812 LDB: Average compute 0.010193 is 3.4% of average load 0.295812 LDB: TIME 47253.4 LOAD: AVG 0.295812 MAX 0.318299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47253.5 LOAD: AVG 0.295812 MAX 0.318299 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47253.5 LOAD: AVG 0.295812 MAX 0.311921 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47253.5 LDB: =============== DONE WITH MIGRATION ================ 47253.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46522000 71.81 -522.204 9.76536 -522.204 441.276 96.1345 9.76536 96.1345 490.6 GPRESSURE: 46522000 204.382 -452.58 86.1316 -638.69 476.023 165.555 -68.1438 -40.16 370.885 PRESSAVG: 46522000 18.3332 -6.17176 -18.7141 -6.17176 -3.89023 -20.5513 -18.7141 -20.5513 19.2294 GPRESSAVG: 46522000 17.5572 -4.35869 -18.0251 -6.25349 -6.70007 -20.7765 -19.2178 -22.7602 18.994 TIMING: 46522000 CPU: 47251.7, 0.00835667/step Wall: 47251.7, 0.00835667/step, 8.07347 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46522000 1777.5006 10354.8180 6846.5074 88.2203 -67906.5925 -340.4988 0.0000 0.0000 21827.8225 -27352.2224 308.4600 -49180.0449 -27169.8447 307.8495 334.5622 350.4299 310999.9937 11.2241 9.9504 PRESSURE: 46522500 -293.835 -250.49 236.271 -250.49 -437.222 13.5463 236.271 13.5463 -570.867 GPRESSURE: 46522500 -426.845 -237.459 301.548 -353.597 -448.2 23.1687 107.568 205.488 -339.894 PRESSAVG: 46522500 64.3134 32.4527 -13.3131 32.4527 1.233 -40.5018 -13.3131 -40.5018 -1.62292 GPRESSAVG: 46522500 63.9449 31.3482 -13.558 32.346 -0.704054 -38.1114 -13.3166 -39.9871 -0.622567 TIMING: 46522500 CPU: 47255.9, 0.00830289/step Wall: 47255.9, 0.00830289/step, 8.02036 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46522500 1948.6660 10360.3162 6868.3532 63.0759 -67749.7301 -710.6378 0.0000 0.0000 21923.9496 -27296.0069 309.8184 -49219.9566 -27117.7009 309.8922 -433.9748 -404.9795 312073.7721 21.3078 20.8728 PRESSURE: 46523000 -196.047 -153.364 271.23 -153.364 148.197 -467.245 271.23 -467.245 483.758 GPRESSURE: 46523000 -11.4124 -240.032 222.258 -176.076 -14.7987 -344.131 166.86 -270.084 524.293 PRESSAVG: 46523000 45.5315 42.5978 -1.965 42.5978 -25.7019 -16.9518 -1.965 -16.9518 10.5202 GPRESSAVG: 46523000 46.708 40.7091 -3.16112 42.6489 -26.8222 -16.7052 -1.61662 -17.0402 10.5312 TIMING: 46523000 CPU: 47260, 0.00832299/step Wall: 47260, 0.00832299/step, 8.03862 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46523000 1879.0115 10316.5095 6823.3939 79.6974 -67806.0653 -514.0618 0.0000 0.0000 21835.7490 -27385.7657 308.5720 -49221.5147 -27214.8321 309.5933 145.3025 166.0272 311115.5772 10.1166 10.1390 PRESSURE: 46523500 437.339 -71.031 -115.284 -71.031 96.8251 -456.309 -115.284 -456.309 288.465 GPRESSURE: 46523500 503.737 -248.315 -291.297 -110.298 30.5034 -391.274 -136.589 -177.148 323.095 PRESSAVG: 46523500 67.7428 -5.99707 -67.4671 -5.99707 -99.5361 -27.495 -67.4671 -27.495 -8.8962 GPRESSAVG: 46523500 66.8151 -5.41665 -69.0003 -4.15277 -98.0419 -28.188 -67.0931 -27.2819 -7.7848 TIMING: 46523500 CPU: 47264.2, 0.00833436/step Wall: 47264.2, 0.00833436/step, 8.04844 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46523500 1910.0267 10449.9179 6891.2725 84.6648 -67854.0633 -523.2689 0.0000 0.0000 21711.9340 -27329.5162 306.8223 -49041.4503 -27171.4376 308.6903 274.2099 285.7784 310856.9537 -13.5632 -13.0039 LDB: ============= START OF LOAD BALANCING ============== 47266.4 LDB: ============== END OF LOAD BALANCING =============== 47266.4 LDB: =============== DONE WITH MIGRATION ================ 47266.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47266.8 LDB: Largest compute 134 load 0.036988 is 12.5% of average load 0.296037 LDB: Average compute 0.010197 is 3.4% of average load 0.296037 LDB: TIME 47266.8 LOAD: AVG 0.296037 MAX 0.319913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47266.8 LOAD: AVG 0.296037 MAX 0.319913 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47266.8 LOAD: AVG 0.296037 MAX 0.312242 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47266.8 LDB: =============== DONE WITH MIGRATION ================ 47266.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46524000 475.703 -222.164 132.414 -222.164 -72.6138 113.762 132.414 113.762 534.288 GPRESSURE: 46524000 466.037 -45.2665 -101.497 -224.832 -8.88586 287.268 262.427 73.17 511.823 PRESSAVG: 46524000 48.8731 20.1141 -15.7576 20.1141 -83.1779 -41.6593 -15.7576 -41.6593 14.9073 GPRESSAVG: 46524000 49.9371 18.7171 -14.1109 20.0052 -81.7392 -40.65 -14.7216 -43.1465 16.9545 TIMING: 46524000 CPU: 47268.4, 0.00835229/step Wall: 47268.4, 0.00835229/step, 8.0646 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46524000 1831.1353 10228.8959 6913.6293 90.7219 -67879.1403 -510.3703 0.0000 0.0000 21907.2923 -27417.8359 309.5830 -49325.1282 -27246.9436 309.1239 312.4592 322.9915 309930.4787 -6.4658 -4.9492 PRESSURE: 46524500 -137.658 124.963 182.951 124.963 155.716 276.124 182.951 276.124 60.6744 GPRESSURE: 46524500 -141.763 92.7006 203.968 133.357 74.4304 350.524 211.017 141.832 217.688 PRESSAVG: 46524500 26.2115 34.4864 -4.28269 34.4864 -0.638304 -15.2343 -4.28269 -15.2343 31.435 GPRESSAVG: 46524500 26.6164 35.5566 -3.64036 32.7984 -2.75376 -15.5222 -3.78168 -16.093 32.3318 TIMING: 46524500 CPU: 47272.6, 0.00846151/step Wall: 47272.6, 0.00846151/step, 8.16888 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46524500 1890.0346 10418.6050 6910.2899 87.3818 -67706.2216 -686.1882 0.0000 0.0000 21913.5117 -27172.5869 309.6709 -49086.0985 -27008.2445 308.9711 26.2443 50.1182 308900.8835 19.0027 18.7315 PRESSURE: 46525000 501.466 -225.813 -14.8247 -225.813 398.619 117.441 -14.8247 117.441 384.244 GPRESSURE: 46525000 322.639 -133.057 56.2838 -17.1293 523.016 145.475 56.6943 -19.1746 384.146 PRESSAVG: 46525000 40.1658 -23.9856 -9.49032 -23.9856 -54.3098 -7.12575 -9.49032 -7.12575 -8.15543 GPRESSAVG: 46525000 39.9165 -21.8458 -8.92134 -23.1929 -55.2456 -8.5225 -10.3761 -6.28572 -11.2265 TIMING: 46525000 CPU: 47276.8, 0.00840297/step Wall: 47276.8, 0.00840297/step, 8.1112 hours remaining, 3851.933594 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: 46525000 1866.1481 10403.3337 6863.8883 77.9510 -67657.2558 -638.1392 0.0000 0.0000 21929.5514 -27154.5224 309.8976 -49084.0738 -26977.6288 310.9137 428.1097 409.9337 310713.3790 -7.4332 -8.8519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46525000 WRITING COORDINATES TO DCD FILE AT STEP 46525000 WRITING COORDINATES TO RESTART FILE AT STEP 46525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46525000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 47279.9 LDB: ============== END OF LOAD BALANCING =============== 47279.9 LDB: =============== DONE WITH MIGRATION ================ 47279.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47280.3 LDB: Largest compute 3187 load 0.038129 is 12.9% of average load 0.296483 LDB: Average compute 0.010218 is 3.4% of average load 0.296483 LDB: TIME 47280.3 LOAD: AVG 0.296483 MAX 0.323428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47280.3 LOAD: AVG 0.296483 MAX 0.323428 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47280.3 LOAD: AVG 0.296483 MAX 0.312597 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47280.3 LDB: =============== DONE WITH MIGRATION ================ 47280.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46525500 -441.607 256.842 75.1292 256.842 190.871 114.993 75.1292 114.993 -196.726 GPRESSURE: 46525500 -342.232 217.49 12.8923 137.7 115.722 218.357 44.9015 -35.8857 -182.286 PRESSAVG: 46525500 111.803 -61.9583 -43.5714 -61.9583 -85.2391 -58.0583 -43.5714 -58.0583 5.39267 GPRESSAVG: 46525500 113.541 -64.4063 -42.4428 -60.8863 -84.7266 -58.2299 -45.1202 -55.8524 5.80528 TIMING: 46525500 CPU: 47281, 0.00845611/step Wall: 47281, 0.00845611/step, 8.16132 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46525500 1820.5043 10371.4943 6840.0664 87.6055 -67767.0842 -571.7499 0.0000 0.0000 21975.3507 -27243.8129 310.5448 -49219.1636 -27068.6448 310.2903 -149.1542 -136.2656 310728.2088 10.6523 11.5398 PRESSURE: 46526000 376.364 22.6453 -273.38 22.6453 -461.247 102.304 -273.38 102.304 -25.6329 GPRESSURE: 46526000 357.951 63.7491 -318.792 -86.7241 -340.448 57.9673 -323.983 67.1909 11.8847 PRESSAVG: 46526000 112.988 1.40528 -64.8186 1.40528 -36.0411 -5.30566 -64.8186 -5.30566 -16.3508 GPRESSAVG: 46526000 112.113 1.26314 -64.1282 3.48265 -36.1026 -4.94337 -63.8705 -6.53312 -16.1553 TIMING: 46526000 CPU: 47285.2, 0.00831947/step Wall: 47285.2, 0.00831947/step, 8.02829 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46526000 1849.9518 10407.0374 6899.1035 86.8316 -67592.9743 -591.5330 0.0000 0.0000 22038.7758 -26902.8071 311.4411 -48941.5829 -26734.4075 310.5192 -36.8387 9.7959 310479.4412 20.1988 19.9517 PRESSURE: 46526500 -411.891 -135.423 43.229 -135.423 -517.369 -194.388 43.229 -194.388 -141.211 GPRESSURE: 46526500 -316.234 -94.8062 122.658 -85.8636 -560.493 -277.505 68.5612 -197.82 -102.888 PRESSAVG: 46526500 6.85525 28.5697 -43.5043 28.5697 -40.1356 -58.251 -43.5043 -58.251 23.1274 GPRESSAVG: 46526500 8.01873 30.841 -45.5959 26.4297 -42.2032 -57.0393 -41.5312 -58.4015 24.4226 TIMING: 46526500 CPU: 47289.4, 0.00832461/step Wall: 47289.4, 0.00832461/step, 8.0321 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46526500 1857.7307 10443.5438 6883.3748 91.5154 -67463.2387 -906.9596 0.0000 0.0000 22010.6597 -27083.3739 311.0437 -49094.0336 -26918.4295 310.2919 -356.8237 -326.5382 309946.0754 -3.3843 -3.2540 LDB: ============= START OF LOAD BALANCING ============== 47293.3 LDB: ============== END OF LOAD BALANCING =============== 47293.3 LDB: =============== DONE WITH MIGRATION ================ 47293.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47293.6 LDB: Largest compute 138 load 0.039767 is 13.4% of average load 0.296884 LDB: Average compute 0.010242 is 3.4% of average load 0.296884 LDB: TIME 47293.6 LOAD: AVG 0.296884 MAX 0.322866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47293.6 LOAD: AVG 0.296884 MAX 0.322866 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47293.6 LOAD: AVG 0.296884 MAX 0.313078 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47293.6 LDB: =============== DONE WITH MIGRATION ================ 47293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46527000 196.511 62.1678 -356.234 62.1678 453.786 -328.485 -356.234 -328.485 -192.062 GPRESSURE: 46527000 251.201 50.502 -412.098 4.83592 444.089 -286.892 -389.011 -331.7 -129.923 PRESSAVG: 46527000 55.1513 -76.1728 -28.986 -76.1728 -25.1239 -78.2457 -28.986 -78.2457 15.6245 GPRESSAVG: 46527000 55.7336 -78.4219 -30.4744 -75.2467 -26.7351 -77.6983 -27.6236 -79.4186 15.1713 TIMING: 46527000 CPU: 47293.5, 0.00836334/step Wall: 47293.5, 0.00836334/step, 8.0683 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46527000 1830.7645 10460.4824 6842.1116 87.1568 -67618.3811 -715.6232 0.0000 0.0000 21942.7238 -27170.7652 310.0837 -49113.4889 -26997.4465 311.1549 152.7449 188.4554 310485.5830 15.2173 14.7233 PRESSURE: 46527500 289.989 -435.984 4.53343 -435.984 -82.6074 -183.535 4.53343 -183.535 214.21 GPRESSURE: 46527500 215.877 -265.291 61.4245 -215.855 62.9816 -154.746 -63.9972 -201.859 201.669 PRESSAVG: 46527500 51.5359 -54.6524 -73.8456 -54.6524 -33.8647 -77.8231 -73.8456 -77.8231 -10.3163 GPRESSAVG: 46527500 53.6264 -55.5395 -75.3203 -53.9232 -33.0231 -79.0408 -74.9221 -76.1537 -8.70145 TIMING: 46527500 CPU: 47297.7, 0.00834112/step Wall: 47297.7, 0.00834112/step, 8.04571 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46527500 1881.7374 10181.6646 6828.4991 90.3133 -67761.4511 -597.6699 0.0000 0.0000 21874.6114 -27502.2952 309.1212 -49376.9067 -27339.1447 309.7152 140.5307 160.1760 310137.3970 2.4516 3.9673 PRESSURE: 46528000 -15.4219 -422.773 -10.4534 -422.773 -259.504 -58.6859 -10.4534 -58.6859 -469.058 GPRESSURE: 46528000 32.6204 -127.525 20.8592 -102.734 -292.783 -23.1309 -11.861 -129.366 -478.878 PRESSAVG: 46528000 -10.3792 -37.0655 9.71556 -37.0655 52.6672 -96.0503 9.71556 -96.0503 -6.19026 GPRESSAVG: 46528000 -9.1694 -38.4155 12.7012 -36.4089 53.3658 -97.9021 7.02995 -96.9505 -7.25869 TIMING: 46528000 CPU: 47301.9, 0.00833071/step Wall: 47301.9, 0.00833071/step, 8.03451 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46528000 1885.3089 10352.2360 6835.8770 78.4965 -67793.0144 -691.5894 0.0000 0.0000 21867.0464 -27465.6390 309.0143 -49332.6854 -27294.8896 308.7248 -247.9946 -246.3471 309847.7452 12.0326 12.3126 LDB: ============= START OF LOAD BALANCING ============== 47306.6 LDB: ============== END OF LOAD BALANCING =============== 47306.6 LDB: =============== DONE WITH MIGRATION ================ 47306.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47307 LDB: Largest compute 128 load 0.038895 is 13.1% of average load 0.296926 LDB: Average compute 0.010249 is 3.5% of average load 0.296926 LDB: TIME 47307 LOAD: AVG 0.296926 MAX 0.317024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47307 LOAD: AVG 0.296926 MAX 0.317024 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47307 LOAD: AVG 0.296926 MAX 0.312618 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47307 LDB: =============== DONE WITH MIGRATION ================ 47307 Info: useSync: 1 useProxySync: 0 PRESSURE: 46528500 88.5296 38.239 396.499 38.239 -86.5993 -313.037 396.499 -313.037 -461.808 GPRESSURE: 46528500 81.6854 9.96624 367.544 28.6381 -209.549 -90.2477 424.958 -192.281 -244.019 PRESSAVG: 46528500 30.7175 -81.8118 26.9104 -81.8118 -12.9734 -84.8663 26.9104 -84.8663 21.3082 GPRESSAVG: 46528500 30.783 -80.6784 24.7269 -83.2782 -12.0151 -83.0112 26.3587 -84.5295 21.686 TIMING: 46528500 CPU: 47306.1, 0.00836073/step Wall: 47306.1, 0.00836073/step, 8.0623 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46528500 1847.3014 10395.5471 6871.2489 89.8316 -67729.9482 -698.0546 0.0000 0.0000 21831.3850 -27392.6888 308.5103 -49224.0738 -27227.3463 309.2928 -153.2926 -123.9610 310199.1875 13.0174 13.4847 PRESSURE: 46529000 -188.059 72.376 -132.841 72.376 -269.396 -194.112 -132.841 -194.112 103.275 GPRESSURE: 46529000 -121.937 -20.2415 -17.5409 55.3052 -172.837 -166.282 159.703 -204.615 6.89589 PRESSAVG: 46529000 7.14087 -36.581 -5.84305 -36.581 -2.17831 42.4386 -5.84305 42.4386 4.63397 GPRESSAVG: 46529000 9.34453 -38.3039 -5.58033 -37.4934 -2.13079 41.1716 -5.24782 40.3341 4.07373 TIMING: 46529000 CPU: 47310.2, 0.00834647/step Wall: 47310.2, 0.00834647/step, 8.04738 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46529000 1884.8254 10288.8587 6810.7836 89.3207 -67615.1584 -731.9412 0.0000 0.0000 21892.4622 -27380.8489 309.3734 -49273.3111 -27209.4515 309.8128 -118.0598 -95.9593 311676.4596 3.1988 3.7625 PRESSURE: 46529500 -65.8377 18.7529 -95.8183 18.7529 -210.668 247.2 -95.8183 247.2 -350.83 GPRESSURE: 46529500 -2.42579 -52.8727 -27.9282 123.121 -164.301 44.2334 -97.0878 290.276 -405.69 PRESSAVG: 46529500 38.5269 -18.2634 -12.063 -18.2634 -53.0178 -13.2325 -12.063 -13.2325 -12.7062 GPRESSAVG: 46529500 38.1746 -19.1881 -13.7775 -17.1801 -49.8756 -12.725 -13.4818 -15.7982 -12.7901 TIMING: 46529500 CPU: 47314.4, 0.0083483/step Wall: 47314.4, 0.0083483/step, 8.04799 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46529500 1867.6927 10344.1280 6864.0270 81.7201 -67460.2572 -789.8425 0.0000 0.0000 21934.1070 -27158.4249 309.9619 -49092.5320 -26991.3727 309.6715 -209.1119 -190.8054 310899.5986 -9.0657 -8.1637 LDB: ============= START OF LOAD BALANCING ============== 47320 LDB: ============== END OF LOAD BALANCING =============== 47320 LDB: =============== DONE WITH MIGRATION ================ 47320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47320.3 LDB: Largest compute 2937 load 0.038710 is 13.1% of average load 0.295695 LDB: Average compute 0.010201 is 3.4% of average load 0.295695 LDB: TIME 47320.3 LOAD: AVG 0.295695 MAX 0.320445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47320.3 LOAD: AVG 0.295695 MAX 0.320445 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47320.3 LOAD: AVG 0.295695 MAX 0.311756 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47320.3 LDB: =============== DONE WITH MIGRATION ================ 47320.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46530000 215.422 -402.713 -561.336 -402.713 58.4298 -297.028 -561.336 -297.028 -319.746 GPRESSURE: 46530000 47.2885 -334.861 -674.369 -399.1 234.819 -276.017 -673.741 -148.945 -273.79 PRESSAVG: 46530000 -53.4532 31.7746 -113.753 31.7746 74.2992 16.2798 -113.753 16.2798 -21.8065 GPRESSAVG: 46530000 -51.8985 31.6422 -115.475 32.2471 73.7169 16.3178 -114.893 14.0858 -20.1323 TIMING: 46530000 CPU: 47318.6, 0.00839986/step Wall: 47318.6, 0.00839986/step, 8.09653 hours remaining, 3851.933594 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: 46530000 1959.7938 10424.6779 6856.4641 79.8634 -67767.8980 -630.0343 0.0000 0.0000 22048.1734 -27028.9598 311.5739 -49077.1331 -26861.7414 310.7936 -15.2979 2.7726 309700.7564 -0.3202 0.5620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46530000 WRITING COORDINATES TO DCD FILE AT STEP 46530000 WRITING COORDINATES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46530500 -115.42 34.2791 -426.614 34.2791 567.753 -399.119 -426.614 -399.119 870.434 GPRESSURE: 46530500 -27.4828 12.5405 -231.608 -162.435 549.734 -329.01 -287.34 -409.756 834.334 PRESSAVG: 46530500 45.096 -0.522886 -45.0987 -0.522886 62.2815 17.8163 -45.0987 17.8163 -11.6948 GPRESSAVG: 46530500 48.3259 0.345584 -43.9805 1.61503 61.662 17.4326 -45.4016 17.9651 -11.8019 TIMING: 46530500 CPU: 47322.9, 0.00853957/step Wall: 47322.9, 0.00853957/step, 8.23001 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46530500 1901.9415 10410.3388 6894.3122 74.9124 -67714.7698 -709.3748 0.0000 0.0000 22243.7459 -26898.8937 314.3376 -49142.6396 -26721.1560 312.6653 440.9223 452.1950 309770.1966 31.8942 32.7287 PRESSURE: 46531000 69.6375 -355.473 297.649 -355.473 -198.786 353.377 297.649 353.377 83.9309 GPRESSURE: 46531000 68.662 -312.162 272.188 -249.719 -109.126 306.691 274.661 249.127 -2.50196 PRESSAVG: 46531000 72.0844 -44.2055 0.616702 -44.2055 -7.25639 -9.64011 0.616702 -9.64011 7.81517 GPRESSAVG: 46531000 71.2653 -44.1382 0.376795 -48.8675 -7.10884 -8.13835 2.75413 -12.972 6.87248 TIMING: 46531000 CPU: 47327.1, 0.00833773/step Wall: 47327.1, 0.00833773/step, 8.03433 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46531000 1865.9663 10527.2274 6800.7368 95.5855 -67675.9001 -568.1939 0.0000 0.0000 21990.4459 -26964.1321 310.7581 -48954.5780 -26795.6778 311.2854 -15.0724 -14.3221 309367.8574 24.2144 23.6763 PRESSURE: 46531500 -3.19194 -70.0703 109.685 -70.0703 -412.56 -79.9361 109.685 -79.9361 -671.801 GPRESSURE: 46531500 -118.316 -184.379 55.8808 85.3903 -504.02 -1.90817 346.174 -288.005 -504.834 PRESSAVG: 46531500 12.7627 68.9189 -32.8628 68.9189 -36.0328 21.0758 -32.8628 21.0758 -26.5671 GPRESSAVG: 46531500 13.517 68.8855 -31.5601 69.4926 -37.0244 19.3102 -34.1074 20.6004 -26.7158 TIMING: 46531500 CPU: 47331.2, 0.0083615/step Wall: 47331.2, 0.0083615/step, 8.05607 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46531500 1890.7459 10388.5355 6853.2642 84.3336 -67514.7161 -870.6852 0.0000 0.0000 21900.8168 -27267.7052 309.4915 -49168.5220 -27102.7720 311.2576 -362.5175 -375.7232 310914.8252 -16.6124 -16.7411 LDB: ============= START OF LOAD BALANCING ============== 47333.5 LDB: ============== END OF LOAD BALANCING =============== 47333.5 LDB: =============== DONE WITH MIGRATION ================ 47333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47333.8 LDB: Largest compute 2951 load 0.039316 is 13.2% of average load 0.296870 LDB: Average compute 0.010247 is 3.5% of average load 0.296870 LDB: TIME 47333.8 LOAD: AVG 0.29687 MAX 0.32227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47333.8 LOAD: AVG 0.29687 MAX 0.32227 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47333.8 LOAD: AVG 0.29687 MAX 0.31254 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47333.8 LDB: =============== DONE WITH MIGRATION ================ 47333.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46532000 -156.24 -69.4513 -169.581 -69.4513 -666.715 210.44 -169.581 210.44 -220.307 GPRESSURE: 46532000 -280.165 -262.03 -157.144 -89.0134 -546.074 82.9375 -54.4665 140.214 -242.419 PRESSAVG: 46532000 21.3969 56.4479 -51.6646 56.4479 21.5231 11.2785 -51.6646 11.2785 0.519739 GPRESSAVG: 46532000 22.9594 55.5134 -54.8484 57.2388 21.5728 8.32049 -52.0734 11.3383 0.755673 TIMING: 46532000 CPU: 47335.4, 0.00832579/step Wall: 47335.4, 0.00832579/step, 8.02051 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46532000 1891.2211 10337.1011 6873.0973 78.0677 -67606.4898 -783.1571 0.0000 0.0000 21981.4506 -27228.7090 310.6310 -49210.1597 -27061.8290 310.1410 -347.7537 -356.2194 311106.0096 14.4799 15.0959 PRESSURE: 46532500 89.4483 -249.419 180.534 -249.419 243.361 36.4919 180.534 36.4919 376.895 GPRESSURE: 46532500 168.695 -260.728 124.222 -295.166 82.4408 -82.167 66.2756 -62.1454 557.742 PRESSAVG: 46532500 -14.3697 14.1638 -20.6003 14.1638 36.4068 -36.2152 -20.6003 -36.2152 -31.4687 GPRESSAVG: 46532500 -13.9419 15.6582 -17.8655 13.8483 38.0564 -32.919 -24.2941 -37.8814 -30.3996 TIMING: 46532500 CPU: 47339.6, 0.00834027/step Wall: 47339.6, 0.00834027/step, 8.0333 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46532500 1852.7647 10280.8665 6850.1942 85.0743 -67553.4235 -690.2942 0.0000 0.0000 22041.1948 -27133.6231 311.4753 -49174.8179 -26964.1310 310.6078 236.5679 269.6258 311064.8499 -3.1439 -2.0950 PRESSURE: 46533000 -168.456 158.939 0.799619 158.939 276.827 166.229 0.799619 166.229 266.288 GPRESSURE: 46533000 -248.604 105.646 -125.35 200.698 388.193 237.343 -135.964 -2.77303 336.931 PRESSAVG: 46533000 37.3845 29.5214 33.3917 29.5214 -12.0514 50.7722 33.3917 50.7722 47.4665 GPRESSAVG: 46533000 38.5583 30.7025 32.7973 28.7925 -11.7066 50.6375 33.7431 52.7439 46.0099 TIMING: 46533000 CPU: 47343.8, 0.00837539/step Wall: 47343.8, 0.00837539/step, 8.06596 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46533000 1899.2212 10411.9043 6872.2579 90.3179 -67413.2389 -780.5374 0.0000 0.0000 22037.2061 -26882.8690 311.4189 -48920.0751 -26709.4036 312.3577 124.8864 158.8401 310381.8905 24.2665 24.2872 LDB: ============= START OF LOAD BALANCING ============== 47346.8 LDB: ============== END OF LOAD BALANCING =============== 47346.8 LDB: =============== DONE WITH MIGRATION ================ 47346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47347.2 LDB: Largest compute 2937 load 0.043436 is 14.6% of average load 0.297427 LDB: Average compute 0.010232 is 3.4% of average load 0.297427 LDB: TIME 47347.2 LOAD: AVG 0.297427 MAX 0.332402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47347.2 LOAD: AVG 0.297427 MAX 0.332402 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47347.2 LOAD: AVG 0.297427 MAX 0.313287 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47347.2 LDB: =============== DONE WITH MIGRATION ================ 47347.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46533500 -233.307 188.987 -85.3676 188.987 -498.053 -309.596 -85.3676 -309.596 -717.915 GPRESSURE: 46533500 -239.5 293.75 -39.8671 80.1087 -411.314 -230.223 284.801 -186.848 -732.831 PRESSAVG: 46533500 -13.7855 43.703 66.4924 43.703 -2.81644 -81.3606 66.4924 -81.3606 10.2806 GPRESSAVG: 46533500 -12.9388 44.3343 66.1358 45.3266 -4.11024 -80.8513 68.1572 -80.7295 12.054 TIMING: 46533500 CPU: 47348, 0.0084113/step Wall: 47348, 0.0084113/step, 8.09938 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46533500 1922.9902 10386.0015 6774.2051 79.5303 -67478.6229 -634.2932 0.0000 0.0000 22093.8410 -26856.3479 312.2192 -48950.1889 -26688.8125 312.6663 -483.0918 -461.2150 311084.3821 -2.1071 -1.6650 PRESSURE: 46534000 240.205 10.0224 -358.396 10.0224 -457.733 9.60752 -358.396 9.60752 -202.269 GPRESSURE: 46534000 182.202 -104.958 -371.041 25.44 -310.16 170.874 -281.762 -103.183 -245.875 PRESSAVG: 46534000 -18.6081 1.5311 -18.6603 1.5311 40.6562 0.784663 -18.6603 0.784663 -18.4731 GPRESSAVG: 46534000 -17.6932 2.61139 -18.4835 -0.260012 41.6395 4.48665 -20.3601 -2.02445 -19.7101 TIMING: 46534000 CPU: 47352.1, 0.00833078/step Wall: 47352.1, 0.00833078/step, 8.02069 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46534000 1836.6239 10321.7191 6852.8361 90.0693 -67657.9028 -690.2292 0.0000 0.0000 21924.3153 -27322.5682 309.8236 -49246.8835 -27160.2185 309.8043 -139.9323 -124.6109 312278.6991 1.1917 1.4120 PRESSURE: 46534500 64.0125 39.4461 -123.596 39.4461 6.79182 -244.411 -123.596 -244.411 -266.793 GPRESSURE: 46534500 59.1891 165.523 -145.287 153.471 -136.283 -118.651 47.1159 -240.25 -188.36 PRESSAVG: 46534500 -39.5972 0.469674 -23.1283 0.469674 -56.4935 31.7698 -23.1283 31.7698 -0.752518 GPRESSAVG: 46534500 -40.0305 -0.543524 -24.8313 0.451792 -56.4142 30.2176 -22.7595 33.2293 -0.409333 TIMING: 46534500 CPU: 47356.3, 0.00834792/step Wall: 47356.3, 0.00834792/step, 8.03603 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46534500 1882.8650 10314.8428 6871.7353 69.7609 -67635.4478 -722.4870 0.0000 0.0000 21998.1983 -27220.5325 310.8676 -49218.7308 -27041.9161 310.5432 -65.3295 -88.4849 311459.4233 -32.2811 -32.2847 LDB: ============= START OF LOAD BALANCING ============== 47360.2 LDB: ============== END OF LOAD BALANCING =============== 47360.2 LDB: =============== DONE WITH MIGRATION ================ 47360.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47360.5 LDB: Largest compute 132 load 0.041215 is 13.9% of average load 0.296227 LDB: Average compute 0.010202 is 3.4% of average load 0.296227 LDB: TIME 47360.5 LOAD: AVG 0.296227 MAX 0.321179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47360.5 LOAD: AVG 0.296227 MAX 0.321179 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47360.5 LOAD: AVG 0.296227 MAX 0.312397 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47360.5 LDB: =============== DONE WITH MIGRATION ================ 47360.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46535000 WRITING COORDINATES TO RESTART FILE AT STEP 46535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46535000 365.138 26.0316 -263.028 26.0316 479.794 125.163 -263.028 125.163 106.722 GPRESSURE: 46535000 431.276 -8.76374 -323.845 126.79 654.229 21.1051 -184.221 155.582 -21.7439 PRESSAVG: 46535000 -50.1283 38.5894 -19.1321 38.5894 43.7411 57.3274 -19.1321 57.3274 14.4664 GPRESSAVG: 46535000 -49.9174 36.4256 -17.9963 39.1086 45.4052 57.5023 -20.666 56.6391 14.2663 TIMING: 46535000 CPU: 47360.5, 0.00835617/step Wall: 47360.5, 0.00835617/step, 8.04282 hours remaining, 3851.933594 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: 46535000 1844.6903 10328.7915 6834.7805 77.9539 -67753.6398 -506.4357 0.0000 0.0000 22121.5401 -27052.3192 312.6107 -49173.8593 -26878.7523 310.8999 317.2178 354.5870 311606.6706 2.6930 3.2513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46535000 PRESSURE: 46535500 -219.958 -67.1844 94.0553 -67.1844 -451.846 -59.5354 94.0553 -59.5354 159.879 GPRESSURE: 46535500 -119.58 -43.4927 -52.4982 80.7423 -402.329 3.20697 94.4854 -91.4753 107.123 PRESSAVG: 46535500 34.8689 35.3584 -17.7194 35.3584 -3.38654 -7.26586 -17.7194 -7.26586 4.30278 GPRESSAVG: 46535500 33.8002 38.2867 -19.2512 36.4139 -5.14462 -8.20748 -18.4611 -7.41729 4.93917 TIMING: 46535500 CPU: 47364.6, 0.00829683/step Wall: 47364.6, 0.00829683/step, 7.98454 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46535500 1913.8138 10322.2110 6855.6180 84.7504 -67527.4665 -733.2989 0.0000 0.0000 22083.0708 -27001.3014 312.0670 -49084.3721 -26831.7858 310.9632 -170.6416 -138.2621 311944.5032 11.9284 11.1982 PRESSURE: 46536000 -85.7928 62.5358 -27.0784 62.5358 -154.899 21.0758 -27.0784 21.0758 -414.203 GPRESSURE: 46536000 254.91 70.9689 -163.873 95.2878 -321.322 42.921 176.477 7.83768 -506.934 PRESSAVG: 46536000 18.6275 36.1246 8.01345 36.1246 -39.5856 6.98778 8.01345 6.98778 -42.0385 GPRESSAVG: 46536000 17.2937 34.5484 8.76424 37.7929 -39.0994 8.60951 8.23743 5.54803 -42.2156 TIMING: 46536000 CPU: 47368.8, 0.00828235/step Wall: 47368.8, 0.00828235/step, 7.96946 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46536000 1900.9270 10446.9174 6876.8754 74.2370 -67423.2260 -862.1032 0.0000 0.0000 22162.3668 -26824.0056 313.1876 -48986.3724 -26660.8758 311.7269 -218.2985 -191.1153 310958.9542 -20.9989 -21.3405 LDB: ============= START OF LOAD BALANCING ============== 47373.5 LDB: ============== END OF LOAD BALANCING =============== 47373.5 LDB: =============== DONE WITH MIGRATION ================ 47373.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47373.9 LDB: Largest compute 128 load 0.037967 is 12.7% of average load 0.297892 LDB: Average compute 0.010277 is 3.5% of average load 0.297892 LDB: TIME 47373.9 LOAD: AVG 0.297892 MAX 0.320988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47373.9 LOAD: AVG 0.297892 MAX 0.320988 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47373.9 LOAD: AVG 0.297892 MAX 0.313981 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47373.9 LDB: =============== DONE WITH MIGRATION ================ 47373.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46536500 538.292 -44.3726 -365.611 -44.3726 -92.4234 -164.401 -365.611 -164.401 389.561 GPRESSURE: 46536500 559.292 159.293 -260.383 -72.3802 -74.7495 -332.294 -440.419 -57.1525 372.583 PRESSAVG: 46536500 21.8604 -11.9513 -11.9578 -11.9513 43.1633 16.2771 -11.9578 16.2771 11.5067 GPRESSAVG: 46536500 22.9994 -11.8134 -12.6333 -15.9261 43.0718 16.6782 -12.9681 14.2433 10.9552 TIMING: 46536500 CPU: 47373, 0.00840695/step Wall: 47373, 0.00840695/step, 8.08819 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46536500 1872.8375 10392.2218 6835.2697 84.8932 -67330.8706 -858.4124 0.0000 0.0000 22032.1659 -26971.8949 311.3477 -49004.0608 -26796.5871 313.0430 278.4766 285.7084 310289.2040 25.5101 25.6755 PRESSURE: 46537000 -561.115 271.313 144.12 271.313 -180.62 106.6 144.12 106.6 214.079 GPRESSURE: 46537000 -366.931 144.88 246.288 179.486 -218.13 290.792 89.6386 -22.7851 147.222 PRESSAVG: 46537000 -92.5453 30.2538 -35.8579 30.2538 67.9704 79.1038 -35.8579 79.1038 23.0386 GPRESSAVG: 46537000 -93.4795 29.6073 -34.6707 31.965 67.3209 78.0994 -35.807 80.2823 22.4411 TIMING: 46537000 CPU: 47377.1, 0.00829847/step Wall: 47377.1, 0.00829847/step, 7.98267 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46537000 1897.2994 10404.0059 6883.6927 78.9045 -67854.6855 -774.1003 0.0000 0.0000 22131.0149 -27233.8684 312.7445 -49364.8833 -27054.0918 311.3097 -175.8856 -145.9466 309665.5197 -0.5121 -1.2392 PRESSURE: 46537500 350.645 291.127 249.308 291.127 -185.743 -327.948 249.308 -327.948 669.63 GPRESSURE: 46537500 383.642 243.079 323.266 201.531 -68.3328 -401.97 457.906 -433.732 543.057 PRESSAVG: 46537500 -29.494 33.44 -14.284 33.44 28.3555 -56.721 -14.284 -56.721 -7.85166 GPRESSAVG: 46537500 -28.268 31.7816 -14.3966 34.0742 25.4092 -55.4532 -14.7818 -56.1078 -8.4491 TIMING: 46537500 CPU: 47381.3, 0.00827561/step Wall: 47381.3, 0.0082756/step, 7.95952 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46537500 1892.3922 10484.7264 6821.1448 75.2803 -67797.8885 -593.8296 0.0000 0.0000 22044.3694 -27073.8050 311.5201 -49118.1744 -26908.2180 311.9439 278.1773 286.1218 311054.8743 -2.9967 -3.7693 LDB: ============= START OF LOAD BALANCING ============== 47386.8 LDB: ============== END OF LOAD BALANCING =============== 47386.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47386.8 LDB: ============= START OF LOAD BALANCING ============== 47387.1 LDB: Largest compute 134 load 0.039919 is 13.5% of average load 0.296477 LDB: Average compute 0.010209 is 3.4% of average load 0.296477 LDB: TIME 47387.1 LOAD: AVG 0.296477 MAX 0.32043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47387.1 LOAD: AVG 0.296477 MAX 0.32043 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47387.1 LOAD: AVG 0.296477 MAX 0.312706 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47387.1 LDB: =============== DONE WITH MIGRATION ================ 47387.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46538000 -43.0883 -363.573 -102.563 -363.573 400.708 80.2118 -102.563 80.2118 604.278 GPRESSURE: 46538000 -136.558 -121.87 -229.595 -204.133 600.529 86.4907 -183.587 122.171 551.895 PRESSAVG: 46538000 -28.5687 2.50754 21.2046 2.50754 -19.7687 -11.4041 21.2046 -11.4041 31.7075 GPRESSAVG: 46538000 -28.2371 3.22725 20.6638 1.47082 -19.6634 -10.9682 22.4846 -10.1008 32.7599 TIMING: 46538000 CPU: 47385.4, 0.00830394/step Wall: 47385.4, 0.00830394/step, 7.98562 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46538000 1815.1106 10277.9526 6826.1741 81.6324 -67866.2020 -646.6038 0.0000 0.0000 21931.6234 -27580.3126 309.9268 -49511.9360 -27403.1187 309.7542 320.6326 338.6217 310753.5345 -5.5433 -5.0469 PRESSURE: 46538500 259.53 -37.8435 22.3134 -37.8435 322.532 -508.502 22.3134 -508.502 523.534 GPRESSURE: 46538500 454.721 -297.863 -34.0372 -116.047 302.366 -342.2 -42.0468 -505.126 420.216 PRESSAVG: 46538500 -9.09006 -99.4624 4.11562 -99.4624 16.7153 8.90297 4.11562 8.90297 -19.1926 GPRESSAVG: 46538500 -7.65182 -99.8159 4.98953 -98.8414 17.5868 9.76149 4.77771 10.0238 -20.27 TIMING: 46538500 CPU: 47389.6, 0.00832176/step Wall: 47389.6, 0.00832176/step, 8.0016 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46538500 1867.5655 10212.5516 6841.2136 73.8862 -67778.0466 -729.2521 0.0000 0.0000 22008.2514 -27503.8305 311.0097 -49512.0819 -27330.7079 308.8312 368.5319 392.4342 309710.4174 -3.8558 -3.4450 PRESSURE: 46539000 -188.425 -427.525 277.474 -427.525 -423.498 17.2706 277.474 17.2706 -355.393 GPRESSURE: 46539000 -209.515 -397.069 359.171 -313.008 -326.802 -67.6074 321.333 -83.402 -353.713 PRESSAVG: 46539000 -23.6272 -39.1171 -19.2654 -39.1171 18.028 -10.2382 -19.2654 -10.2382 23.7234 GPRESSAVG: 46539000 -22.5806 -37.5671 -20.5839 -38.9175 18.1882 -10.2021 -19.799 -8.37013 24.6897 TIMING: 46539000 CPU: 47393.7, 0.00829231/step Wall: 47393.7, 0.00829231/step, 7.97214 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46539000 1822.0717 10272.4176 6857.2179 83.7328 -67767.4268 -683.5780 0.0000 0.0000 22202.9933 -27212.5716 313.7617 -49415.5649 -27045.1219 309.9367 -322.4387 -296.6768 311095.5860 6.0414 6.7658 PRESSURE: 46539500 -414.934 -280.24 22.618 -280.24 -269.674 -76.0655 22.618 -76.0655 -928.237 GPRESSURE: 46539500 -463.678 -231.946 8.07716 -289.788 -276.561 57.1768 -15.5724 -331.519 -804.647 PRESSAVG: 46539500 -53.8589 -9.95214 -40.3272 -9.95214 -38.3682 -27.9413 -40.3272 -27.9413 -28.6555 GPRESSAVG: 46539500 -55.4186 -10.6263 -41.28 -11.1798 -37.9174 -29.5889 -40.739 -30.1759 -28.844 TIMING: 46539500 CPU: 47397.9, 0.00834776/step Wall: 47397.9, 0.00834776/step, 8.02428 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46539500 1925.7384 10373.8467 6867.6302 76.0661 -67733.2989 -683.8211 0.0000 0.0000 21883.8986 -27289.9400 309.2524 -49173.8385 -27130.5006 310.0665 -537.6150 -514.9618 310035.7862 -40.2942 -40.7266 LDB: ============= START OF LOAD BALANCING ============== 47400.1 LDB: ============== END OF LOAD BALANCING =============== 47400.1 LDB: =============== DONE WITH MIGRATION ================ 47400.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47400.5 LDB: Largest compute 134 load 0.039966 is 13.4% of average load 0.297854 LDB: Average compute 0.010247 is 3.4% of average load 0.297854 LDB: TIME 47400.5 LOAD: AVG 0.297854 MAX 0.323019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47400.5 LOAD: AVG 0.297854 MAX 0.323019 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47400.5 LOAD: AVG 0.297854 MAX 0.313489 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47400.5 LDB: =============== DONE WITH MIGRATION ================ 47400.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46540000 WRITING COORDINATES TO RESTART FILE AT STEP 46540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46540000 -538.777 217.781 -31.6151 217.781 -497.21 -192.334 -31.6151 -192.334 -721.832 GPRESSURE: 46540000 -449.338 105.737 -163.098 218.494 -507.92 -178.583 181.826 51.7148 -706.816 PRESSAVG: 46540000 -107.775 -9.77243 -42.2425 -9.77243 16.2462 43.0451 -42.2425 43.0451 -29.3258 GPRESSAVG: 46540000 -107.351 -12.5557 -40.7306 -9.8904 15.3369 41.934 -41.808 45.3065 -29.9255 TIMING: 46540000 CPU: 47402.1, 0.00835446/step Wall: 47402.1, 0.00835446/step, 8.02956 hours remaining, 3851.933594 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: 46540000 1887.4299 10359.5853 6856.4959 88.9247 -67635.0218 -738.4550 0.0000 0.0000 21984.6999 -27196.3412 310.6769 -49181.0411 -27032.4849 309.9280 -585.9397 -554.6912 311774.2499 -40.2848 -40.6465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46540000 PRESSURE: 46540500 -182.336 -12.7936 41.7447 -12.7936 -275.473 -309.84 41.7447 -309.84 159.533 GPRESSURE: 46540500 -145.274 -90.2297 -83.1731 -0.776242 -205.685 -162.599 172.267 -242.16 111.69 PRESSAVG: 46540500 4.37161 -52.6835 14.291 -52.6835 -40.2277 -17.9238 14.291 -17.9238 5.15459 GPRESSAVG: 46540500 6.85239 -52.0063 14.8095 -54.4342 -40.4937 -17.4608 15.7546 -19.424 5.84944 TIMING: 46540500 CPU: 47406.3, 0.00839411/step Wall: 47406.3, 0.00839411/step, 8.0665 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46540500 1845.1204 10369.9615 6847.7867 92.1734 -67761.7566 -659.2199 0.0000 0.0000 21946.1910 -27319.7436 310.1327 -49265.9345 -27146.6561 309.5191 -99.4252 -79.7563 310333.0065 -10.2338 -9.2640 PRESSURE: 46541000 -553.311 140.303 110.14 140.303 -163.546 -628.438 110.14 -628.438 207.301 GPRESSURE: 46541000 -391.725 322.573 36.3972 119.618 -125.386 -552.144 -154.05 -611.774 84.6194 PRESSAVG: 46541000 -52.4397 -27.2838 13.6159 -27.2838 32.0857 -26.0632 13.6159 -26.0632 17.0665 GPRESSAVG: 46541000 -53.4295 -28.4755 14.3846 -27.6275 31.3689 -27.3992 13.4307 -27.0653 17.6574 TIMING: 46541000 CPU: 47410.5, 0.00837649/step Wall: 47410.5, 0.00837649/step, 8.04841 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46541000 1852.5396 10203.7816 6876.9810 83.9977 -67664.7600 -565.8033 0.0000 0.0000 21841.5390 -27371.7244 308.6538 -49213.2634 -27199.8962 308.8131 -169.8520 -144.1638 312103.9408 -1.0958 -1.4677 LDB: ============= START OF LOAD BALANCING ============== 47413.5 LDB: ============== END OF LOAD BALANCING =============== 47413.5 LDB: =============== DONE WITH MIGRATION ================ 47413.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47413.8 LDB: Largest compute 134 load 0.038479 is 13.0% of average load 0.296042 LDB: Average compute 0.010213 is 3.4% of average load 0.296042 LDB: TIME 47413.9 LOAD: AVG 0.296042 MAX 0.31887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47413.9 LOAD: AVG 0.296042 MAX 0.31887 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47413.9 LOAD: AVG 0.296042 MAX 0.312201 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47413.9 LDB: =============== DONE WITH MIGRATION ================ 47413.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46541500 93.0604 -55.556 203.562 -55.556 -139.461 -82.8842 203.562 -82.8842 377.696 GPRESSURE: 46541500 230.068 -71.206 111.477 -61.8243 -207.002 -144.848 43.3058 151.413 384.323 PRESSAVG: 46541500 -33.2288 -62.7322 15.5788 -62.7322 -36.0139 -16.1603 15.5788 -16.1603 -2.75858 GPRESSAVG: 46541500 -34.0338 -59.0919 15.5471 -62.0818 -35.4878 -15.9989 15.0749 -16.644 -2.82519 TIMING: 46541500 CPU: 47414.6, 0.00834627/step Wall: 47414.6, 0.00834627/step, 8.01821 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46541500 1849.4730 10397.6639 6857.8377 76.4524 -67756.2654 -626.4098 0.0000 0.0000 21841.7905 -27359.4578 308.6574 -49201.2483 -27190.8252 309.0650 110.4317 135.7962 310838.9736 -24.0004 -24.1156 PRESSURE: 46542000 -87.0366 45.8692 -67.6128 45.8692 -270.443 25.9148 -67.6128 25.9148 -117.635 GPRESSURE: 46542000 -27.7419 -49.3156 -72.7049 36.377 -228.17 204.512 -137.707 -7.13378 -157.04 PRESSAVG: 46542000 -0.28657 -87.9074 4.26171 -87.9074 -24.8246 22.0699 4.26171 22.0699 28.2936 GPRESSAVG: 46542000 0.0357112 -88.5981 4.80002 -85.6286 -23.5126 23.1554 3.36559 19.9076 29.1563 TIMING: 46542000 CPU: 47418.8, 0.00837886/step Wall: 47418.8, 0.00837886/step, 8.04836 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46542000 1869.2892 10400.6758 6874.2868 80.3671 -67743.0078 -663.7453 0.0000 0.0000 21897.8306 -27284.3037 309.4493 -49182.1343 -27114.8513 310.3273 -158.3717 -137.6508 310111.6643 1.0608 1.8932 PRESSURE: 46542500 374.41 -79.716 560.021 -79.716 566.928 223.8 560.021 223.8 365.102 GPRESSURE: 46542500 512.295 -86.6856 476.465 -179.349 593.453 302.638 381.448 202.19 198.588 PRESSAVG: 46542500 146.59 -54.4624 -10.1609 -54.4624 -31.4139 5.30548 -10.1609 5.30548 15.5008 GPRESSAVG: 46542500 148.357 -54.9058 -11.1034 -58.2088 -32.1195 3.00282 -9.83623 4.78014 15.5195 TIMING: 46542500 CPU: 47423.1, 0.00847311/step Wall: 47423.1, 0.00847311/step, 8.13771 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46542500 1845.8420 10449.3186 6849.4361 87.3520 -67829.1571 -581.9817 0.0000 0.0000 21982.2088 -27196.9813 310.6417 -49179.1901 -27023.9918 310.6829 435.4800 434.7785 309549.7692 43.5590 43.9190 LDB: ============= START OF LOAD BALANCING ============== 47427 LDB: ============== END OF LOAD BALANCING =============== 47427 LDB: =============== DONE WITH MIGRATION ================ 47427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47427.3 LDB: Largest compute 138 load 0.038454 is 13.0% of average load 0.296762 LDB: Average compute 0.010219 is 3.4% of average load 0.296762 LDB: TIME 47427.3 LOAD: AVG 0.296762 MAX 0.323206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47427.3 LOAD: AVG 0.296762 MAX 0.323206 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47427.3 LOAD: AVG 0.296762 MAX 0.312394 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47427.3 LDB: =============== DONE WITH MIGRATION ================ 47427.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46543000 -112.507 -33.8014 -92.1507 -33.8014 -266.42 -71.0883 -92.1507 -71.0883 -367.963 GPRESSURE: 46543000 -31.19 18.7688 -72.8068 -9.6964 -342.507 -72.9454 35.7088 51.193 -337.309 PRESSAVG: 46543000 -58.2104 -15.5066 40.5481 -15.5066 13.0123 -60.9483 40.5481 -60.9483 2.50733 GPRESSAVG: 46543000 -59.5947 -16.6074 40.8873 -15.1479 11.904 -58.6426 40.841 -63.8438 2.7515 TIMING: 46543000 CPU: 47427.3, 0.00841388/step Wall: 47427.3, 0.00841388/step, 8.07966 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46543000 1873.7395 10269.7643 6887.3100 80.2480 -67821.2817 -584.2266 0.0000 0.0000 21635.3958 -27659.0507 305.7407 -49294.4465 -27496.9594 309.1471 -248.9634 -237.0020 311235.0994 -14.2303 -14.9797 PRESSURE: 46543500 -585.27 -201.548 146.764 -201.548 -313.49 303.914 146.764 303.914 101.381 GPRESSURE: 46543500 -515.136 -222.963 127.444 -33.8195 -346.129 114.295 43.2242 188.052 98.2245 PRESSAVG: 46543500 -17.3531 -44.2603 46.8001 -44.2603 -23.6863 -5.15067 46.8001 -5.15067 -6.09905 GPRESSAVG: 46543500 -15.189 -45.7524 44.508 -45.1193 -24.6646 -5.77358 47.6749 -5.87575 -7.27198 TIMING: 46543500 CPU: 47431.4, 0.00833252/step Wall: 47431.4, 0.00833252/step, 8.00038 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46543500 1924.8527 10432.6422 6853.6996 91.0912 -67876.5642 -565.2465 0.0000 0.0000 21796.4660 -27343.0589 308.0169 -49139.5250 -27179.4972 308.2985 -265.7927 -254.3469 312043.5328 -15.7128 -15.7085 PRESSURE: 46544000 -297.026 28.8324 -49.0538 28.8324 184.346 183.267 -49.0538 183.267 43.1448 GPRESSURE: 46544000 -180.528 244.573 -118.342 -202.352 206.356 94.1179 -333.461 43.6906 15.6747 PRESSAVG: 46544000 -34.8351 12.6633 38.4757 12.6633 18.1564 25.4241 38.4757 25.4241 9.78228 GPRESSAVG: 46544000 -34.4297 16.0021 39.7632 13.4579 16.5534 27.5704 37.8981 25.5509 8.80792 TIMING: 46544000 CPU: 47435.6, 0.00837008/step Wall: 47435.6, 0.00837008/step, 8.03527 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46544000 1907.4523 10235.8805 6862.1281 80.6252 -67790.0646 -531.9968 0.0000 0.0000 22118.3653 -27117.6100 312.5658 -49235.9753 -26931.2736 310.3944 -23.1783 13.8343 311819.5747 -2.2988 -3.0228 LDB: ============= START OF LOAD BALANCING ============== 47440.3 LDB: ============== END OF LOAD BALANCING =============== 47440.3 LDB: =============== DONE WITH MIGRATION ================ 47440.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47440.7 LDB: Largest compute 3228 load 0.037349 is 12.6% of average load 0.296417 LDB: Average compute 0.010213 is 3.4% of average load 0.296417 LDB: TIME 47440.7 LOAD: AVG 0.296417 MAX 0.320945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47440.7 LOAD: AVG 0.296417 MAX 0.320945 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47440.7 LOAD: AVG 0.296417 MAX 0.312481 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47440.7 LDB: =============== DONE WITH MIGRATION ================ 47440.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46544500 434.16 -149.645 -61.9536 -149.645 478.263 -113.134 -61.9536 -113.134 176.441 GPRESSURE: 46544500 415.579 -181.469 92.8319 -51.2909 442.123 77.3222 -281.411 -30.5245 344.738 PRESSAVG: 46544500 86.4905 -68.9609 41.0679 -68.9609 1.78847 45.3858 41.0679 45.3858 4.4795 GPRESSAVG: 46544500 85.0068 -69.2179 40.6454 -68.7784 1.442 44.3867 43.3617 47.4917 6.79873 TIMING: 46544500 CPU: 47439.8, 0.00834677/step Wall: 47439.8, 0.00834677/step, 8.01174 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46544500 1863.0941 10220.3331 6906.8448 81.2278 -67661.1793 -540.8751 0.0000 0.0000 21863.2353 -27267.3194 308.9604 -49130.5547 -27096.5843 310.8062 362.9548 400.8132 312502.5521 30.9195 31.0825 PRESSURE: 46545000 -569.434 290.49 -29.4402 290.49 -237.658 155.708 -29.4402 155.708 -32.2362 GPRESSURE: 46545000 -489.194 303.852 -135.357 279.563 -305.815 101.493 52.392 99.3756 56.4135 PRESSAVG: 46545000 45.7618 -14.9672 -16.891 -14.9672 -56.8158 -13.6068 -16.891 -13.6068 -13.7932 GPRESSAVG: 46545000 45.3478 -16.349 -17.366 -14.8947 -55.8245 -15.3152 -17.5305 -14.7345 -12.5874 TIMING: 46545000 CPU: 47443.9, 0.00832371/step Wall: 47443.9, 0.00832371/step, 7.98845 hours remaining, 3851.933594 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: 46545000 1898.3645 10269.5077 6866.9687 75.8351 -67701.9399 -587.1809 0.0000 0.0000 21839.0951 -27339.3497 308.6193 -49178.4447 -27165.0743 310.2264 -279.7763 -246.1985 313223.1024 -8.2824 -7.6880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46545000 WRITING COORDINATES TO DCD FILE AT STEP 46545000 WRITING COORDINATES TO RESTART FILE AT STEP 46545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46545500 120.502 11.2645 -32.1095 11.2645 442.604 -200.643 -32.1095 -200.643 328.798 GPRESSURE: 46545500 144.214 16.406 61.431 152.95 446.535 -176.754 50.2664 63.9294 313.429 PRESSAVG: 46545500 -21.311 7.86759 -30.6252 7.86759 -24.752 -39.6813 -30.6252 -39.6813 -5.94612 GPRESSAVG: 46545500 -20.5613 7.19486 -30.7177 10.2052 -25.5989 -41.1917 -29.4584 -38.7104 -4.58916 TIMING: 46545500 CPU: 47448.1, 0.00836968/step Wall: 47448.1, 0.00836968/step, 8.03141 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46545500 1872.1162 10509.8581 6817.7879 84.7122 -67732.5366 -612.9224 0.0000 0.0000 21875.6246 -27185.3600 309.1355 -49060.9846 -27019.2715 310.4469 297.3014 301.3930 311444.4089 -17.3364 -16.9164 LDB: ============= START OF LOAD BALANCING ============== 47453.7 LDB: ============== END OF LOAD BALANCING =============== 47453.7 LDB: =============== DONE WITH MIGRATION ================ 47453.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47454 LDB: Largest compute 138 load 0.038080 is 12.8% of average load 0.296679 LDB: Average compute 0.010224 is 3.4% of average load 0.296679 LDB: TIME 47454 LOAD: AVG 0.296679 MAX 0.316228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47454 LOAD: AVG 0.296679 MAX 0.316228 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47454 LOAD: AVG 0.296679 MAX 0.312191 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47454.1 LDB: =============== DONE WITH MIGRATION ================ 47454.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46546000 418.736 219.193 242.654 219.193 595.458 313.637 242.654 313.637 -217.126 GPRESSURE: 46546000 413.306 158.965 259.201 156.14 600.38 133.15 250.816 229.965 -178.517 PRESSAVG: 46546000 9.36561 17.894 14.022 17.894 -28.0845 18.7505 14.022 18.7505 -24.0607 GPRESSAVG: 46546000 9.08918 17.9386 14.6252 18.3666 -26.4982 19.4328 14.3147 17.9474 -24.2014 TIMING: 46546000 CPU: 47452.3, 0.00839314/step Wall: 47452.3, 0.00839314/step, 8.05275 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46546000 1881.0054 10298.0570 6870.9504 84.1770 -67943.8744 -523.1978 0.0000 0.0000 22059.3086 -27273.5737 311.7312 -49332.8823 -27106.9688 311.2686 265.6893 278.3898 310174.8916 -14.2599 -13.8702 PRESSURE: 46546500 -198.213 81.4048 -228.319 81.4048 -169.657 -222.009 -228.319 -222.009 -279.438 GPRESSURE: 46546500 -105.182 136.231 -81.4722 91.0059 -174.675 -53.7541 -276.522 -199.327 -274.353 PRESSAVG: 46546500 21.8188 23.9721 -11.7988 23.9721 -16.1026 88.7972 -11.7988 88.7972 8.52895 GPRESSAVG: 46546500 21.0805 22.7662 -11.331 24.1788 -15.9091 91.74 -9.47195 86.4996 8.38858 TIMING: 46546500 CPU: 47456.5, 0.00831508/step Wall: 47456.5, 0.00831508/step, 7.9767 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46546500 1875.5235 10109.9820 6847.2734 71.7675 -67737.3043 -748.4808 0.0000 0.0000 21857.0003 -27724.2385 308.8723 -49581.2388 -27561.5167 309.6996 -215.7693 -184.7365 310114.5304 4.7484 4.5200 PRESSURE: 46547000 -505.015 359.485 -76.46 359.485 -281.927 -88.2857 -76.46 -88.2857 162.928 GPRESSURE: 46547000 -480.691 80.4428 -66.8655 223.323 -64.0074 48.4788 -105.502 52.8784 -9.19494 PRESSAVG: 46547000 56.2898 -70.2104 -10.1876 -70.2104 -27.7736 19.9231 -10.1876 19.9231 -30.3086 GPRESSAVG: 46547000 54.1631 -70.5297 -12.193 -71.0344 -28.1293 18.2295 -10.5007 19.8018 -29.1438 TIMING: 46547000 CPU: 47460.7, 0.00833796/step Wall: 47460.7, 0.00833796/step, 7.9975 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46547000 1885.5421 10352.3416 6844.1172 83.0683 -67471.7919 -833.9743 0.0000 0.0000 21983.2348 -27157.4622 310.6562 -49140.6969 -26995.4938 308.6894 -208.0046 -184.6311 310958.9665 -0.5975 -1.0367 PRESSURE: 46547500 -463.37 111.962 -55.2818 111.962 97.2958 -182.06 -55.2818 -182.06 -54.5643 GPRESSURE: 46547500 -330.469 -78.392 -115.232 100.215 37.0212 -188.465 -63.64 -295.616 -58.4714 PRESSAVG: 46547500 79.84 -25.0465 -37.4602 -25.0465 -18.4098 -1.33033 -37.4602 -1.33033 17.8855 GPRESSAVG: 46547500 79.2744 -24.5029 -37.3153 -24.6236 -21.1514 -2.88548 -37.9346 0.634618 18.1332 TIMING: 46547500 CPU: 47464.8, 0.00834649/step Wall: 47464.8, 0.00834649/step, 8.00452 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46547500 1840.5856 10337.3558 6873.2540 86.3726 -67538.8119 -601.6625 0.0000 0.0000 21688.2306 -27314.6759 306.4873 -49002.9064 -27139.6820 310.1203 -140.2130 -117.3065 311153.2421 26.4386 25.4187 LDB: ============= START OF LOAD BALANCING ============== 47467.1 LDB: ============== END OF LOAD BALANCING =============== 47467.1 LDB: =============== DONE WITH MIGRATION ================ 47467.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47467.4 LDB: Largest compute 134 load 0.042912 is 14.5% of average load 0.296687 LDB: Average compute 0.010239 is 3.5% of average load 0.296687 LDB: TIME 47467.4 LOAD: AVG 0.296687 MAX 0.322763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47467.4 LOAD: AVG 0.296687 MAX 0.322763 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47467.4 LOAD: AVG 0.296687 MAX 0.312489 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47467.4 LDB: =============== DONE WITH MIGRATION ================ 47467.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46548000 -41.0779 305.078 -54.1378 305.078 185.526 307.321 -54.1378 307.321 365.376 GPRESSURE: 46548000 -94.5933 375.753 112.763 128.69 222.632 113.276 -175.334 459.863 454.029 PRESSAVG: 46548000 -34.5831 -41.4048 -37.0112 -41.4048 8.98306 66.5042 -37.0112 66.5042 -6.23415 GPRESSAVG: 46548000 -32.7017 -41.7255 -38.2288 -42.1166 8.02221 66.1111 -35.9575 66.1518 -8.25341 TIMING: 46548000 CPU: 47469, 0.00836489/step Wall: 47469, 0.00836489/step, 8.021 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46548000 1863.6755 10273.5464 6856.3398 95.6115 -67707.8116 -635.9565 0.0000 0.0000 21601.0050 -27653.5899 305.2547 -49254.5949 -27481.1097 308.8599 169.9413 194.0226 311010.0581 -10.6114 -10.9776 PRESSURE: 46548500 222.275 -275.772 47.7573 -275.772 215.758 163.125 47.7573 163.125 797.856 GPRESSURE: 46548500 284.608 -252.388 38.0869 -407.299 211.831 173.805 3.58074 206.895 741.807 PRESSAVG: 46548500 22.0638 -19.9221 -84.7683 -19.9221 -15.1867 -23.7384 -84.7683 -23.7384 -22.0173 GPRESSAVG: 46548500 21.693 -17.1427 -85.1112 -17.6161 -13.868 -21.438 -84.665 -22.9261 -22.5916 TIMING: 46548500 CPU: 47473.2, 0.00829513/step Wall: 47473.2, 0.00829513/step, 7.95295 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46548500 1918.6730 10209.1614 6874.8716 92.5432 -67709.4425 -547.0536 0.0000 0.0000 21748.1146 -27413.1324 307.3336 -49161.2469 -27244.8647 309.1811 411.9631 412.7485 311180.5105 -5.0467 -4.9222 PRESSURE: 46549000 394.623 -170.377 -261.546 -170.377 353.419 10.1355 -261.546 10.1355 277.842 GPRESSURE: 46549000 409.233 -170.348 -381.031 -129.444 357.843 5.26974 -322.954 -107.911 224.788 PRESSAVG: 46549000 1.15158 -21.89 -6.11431 -21.89 -7.18053 20.7643 -6.11431 20.7643 5.29464 GPRESSAVG: 46549000 1.51477 -22.4568 -7.79817 -22.7941 -8.32171 20.9159 -7.22777 21.4928 4.0248 TIMING: 46549000 CPU: 47477.3, 0.00831986/step Wall: 47477.3, 0.00831986/step, 7.97551 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46549000 1866.7189 10373.5703 6855.8013 78.3804 -67835.6393 -568.2715 0.0000 0.0000 22049.1624 -27180.2775 311.5878 -49229.4400 -27012.4849 309.5564 341.9613 330.6213 310618.1214 -0.2448 -0.9274 LDB: ============= START OF LOAD BALANCING ============== 47480.4 LDB: ============== END OF LOAD BALANCING =============== 47480.4 LDB: =============== DONE WITH MIGRATION ================ 47480.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47480.7 LDB: Largest compute 2951 load 0.041096 is 13.8% of average load 0.297072 LDB: Average compute 0.010196 is 3.4% of average load 0.297072 LDB: TIME 47480.7 LOAD: AVG 0.297072 MAX 0.319135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47480.7 LOAD: AVG 0.297072 MAX 0.319135 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47480.7 LOAD: AVG 0.297072 MAX 0.313023 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47480.7 LDB: =============== DONE WITH MIGRATION ================ 47480.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46549500 149.724 43.1516 192.923 43.1516 -365.075 31.8444 192.923 31.8444 -639.423 GPRESSURE: 46549500 76.3326 -19.0546 370.275 -33.6902 -299.467 43.0015 120.149 153.592 -580.513 PRESSAVG: 46549500 22.2364 -50.2095 83.0082 -50.2095 -4.53355 65.1721 83.0082 65.1721 5.62987 GPRESSAVG: 46549500 21.7498 -49.5983 85.5721 -47.5047 -4.27042 64.4361 83.0302 64.7409 7.47605 TIMING: 46549500 CPU: 47481.5, 0.00831625/step Wall: 47481.5, 0.00831625/step, 7.97089 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46549500 1872.7071 10338.9391 6940.4555 77.0859 -67878.2227 -612.2519 0.0000 0.0000 21988.3985 -27272.8885 310.7292 -49261.2869 -27099.1189 310.3671 -284.9242 -267.8827 311605.3539 7.7776 8.3185 WRITING COORDINATES TO DCD FILE AT STEP 46550000 WRITING COORDINATES TO RESTART FILE AT STEP 46550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46550000 -66.8418 -148.388 2.2206 -148.388 -527.11 309.901 2.2206 309.901 -262.523 GPRESSURE: 46550000 -35.2913 73.1997 26.6298 -24.4718 -543.773 207.112 -131.133 200.063 -153.108 PRESSAVG: 46550000 1.91971 -19.1698 -29.0367 -19.1698 -53.3821 39.4905 -29.0367 39.4905 -27.2798 GPRESSAVG: 46550000 3.38214 -19.1277 -30.2274 -20.1473 -54.471 40.6664 -29.7024 41.1257 -24.8991 TIMING: 46550000 CPU: 47485.6, 0.00831358/step Wall: 47485.6, 0.00831358/step, 7.96718 hours remaining, 3851.933594 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: 46550000 1805.2017 10420.2652 6856.6536 86.7120 -67865.2406 -526.7130 0.0000 0.0000 21912.4828 -27310.6383 309.6564 -49223.1211 -27134.4505 309.6806 -285.4916 -244.0575 311063.2804 -26.2474 -25.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46550000 PRESSURE: 46550500 -116.251 370.348 -331.624 370.348 -73.6112 292.303 -331.624 292.303 -454.597 GPRESSURE: 46550500 -156.071 372.989 -284.656 220.067 -126.959 57.8974 -262.994 176.226 -377.528 PRESSAVG: 46550500 81.921 -27.1166 7.50107 -27.1166 -69.758 13.1696 7.50107 13.1696 24.0262 GPRESSAVG: 46550500 79.494 -27.1727 7.72421 -26.8042 -70.8915 13.0555 7.61521 10.9381 24.2712 TIMING: 46550500 CPU: 47489.8, 0.00843378/step Wall: 47489.8, 0.00843378/step, 8.0812 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46550500 1878.6720 10306.2820 6842.9112 84.6541 -67700.0019 -823.7401 0.0000 0.0000 21818.0578 -27593.1650 308.3220 -49411.2228 -27425.5621 309.2244 -214.8197 -220.1861 310892.5809 12.0631 10.9579 LDB: ============= START OF LOAD BALANCING ============== 47493.8 LDB: ============== END OF LOAD BALANCING =============== 47493.8 LDB: =============== DONE WITH MIGRATION ================ 47493.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47494.1 LDB: Largest compute 2942 load 0.038703 is 13.0% of average load 0.297339 LDB: Average compute 0.010248 is 3.4% of average load 0.297339 LDB: TIME 47494.1 LOAD: AVG 0.297339 MAX 0.325073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47494.1 LOAD: AVG 0.297339 MAX 0.325073 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47494.1 LOAD: AVG 0.297339 MAX 0.313584 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47494.1 LDB: =============== DONE WITH MIGRATION ================ 47494.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46551000 237.013 -177.673 8.74692 -177.673 700.447 689.078 8.74692 689.078 131.834 GPRESSURE: 46551000 351.513 -81.4222 -42.2364 -153.743 751.02 479.981 -45.4884 474.712 -15.7132 PRESSAVG: 46551000 40.3324 -71.5658 24.341 -71.5658 -17.1814 -34.8278 24.341 -34.8278 10.7381 GPRESSAVG: 46551000 42.1379 -72.0118 25.2612 -72.7512 -17.1521 -36.7321 22.7578 -34.261 9.66055 TIMING: 46551000 CPU: 47494, 0.00839615/step Wall: 47494, 0.00839615/step, 8.04398 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46551000 1835.9386 10219.3011 6844.7788 95.3073 -67867.2706 -635.6475 0.0000 0.0000 22022.7173 -27484.8751 311.2141 -49507.5923 -27312.1067 308.5261 356.4312 362.2731 310225.6433 11.2964 11.5488 PRESSURE: 46551500 223.891 -160.253 -128.125 -160.253 362.484 -118.069 -128.125 -118.069 131.219 GPRESSURE: 46551500 248.07 -180.468 -106.469 -228.95 343.585 32.5948 -187.484 -211.888 135.084 PRESSAVG: 46551500 -7.48562 -23.4981 78.2634 -23.4981 -44.769 31.4963 78.2634 31.4963 -12.0629 GPRESSAVG: 46551500 -6.85915 -22.6251 76.8613 -26.3581 -43.0061 32.2592 81.1832 31.2062 -13.0075 TIMING: 46551500 CPU: 47498.2, 0.00836868/step Wall: 47498.2, 0.00836868/step, 8.0165 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46551500 1807.9146 10309.8137 6836.5821 91.6597 -67938.2959 -483.6388 0.0000 0.0000 21809.1872 -27566.7774 308.1966 -49375.9646 -27393.1726 308.8504 239.1979 242.2463 311600.6839 -21.4392 -20.9576 PRESSURE: 46552000 56.6877 81.5775 -223.979 81.5775 -500.029 231.611 -223.979 231.611 591.17 GPRESSURE: 46552000 40.4949 153.562 -1.11432 -45.9021 -434.067 188.409 50.6063 243.655 584.738 PRESSAVG: 46552000 18.6375 -4.31848 35.6724 -4.31848 -11.4073 -15.6729 35.6724 -15.6729 15.4253 GPRESSAVG: 46552000 19.4675 -3.61281 34.9067 -2.77268 -12.4831 -15.5831 35.7028 -16.4461 15.7392 TIMING: 46552000 CPU: 47502.4, 0.0083389/step Wall: 47502.4, 0.0083389/step, 7.98681 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46552000 1887.2428 10380.5970 6833.8219 71.4549 -67897.2785 -529.8862 0.0000 0.0000 22079.4572 -27174.5909 312.0160 -49254.0481 -27006.2134 309.6942 49.2762 63.7221 312013.8967 7.5518 7.5745 LDB: ============= START OF LOAD BALANCING ============== 47507.1 LDB: ============== END OF LOAD BALANCING =============== 47507.1 LDB: =============== DONE WITH MIGRATION ================ 47507.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47507.5 LDB: Largest compute 1114 load 0.038439 is 13.0% of average load 0.296372 LDB: Average compute 0.010203 is 3.4% of average load 0.296372 LDB: TIME 47507.5 LOAD: AVG 0.296372 MAX 0.321964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47507.5 LOAD: AVG 0.296372 MAX 0.321964 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47507.5 LOAD: AVG 0.296372 MAX 0.311965 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47507.5 LDB: =============== DONE WITH MIGRATION ================ 47507.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46552500 -387.531 -240.973 75.8114 -240.973 -254.839 -267.08 75.8114 -267.08 287.461 GPRESSURE: 46552500 -260.177 -282.529 334.337 3.16304 -382.03 -86.3257 -42.3152 -247.238 321.635 PRESSAVG: 46552500 95.1699 -30.9176 7.77663 -30.9176 -73.674 -68.8734 7.77663 -68.8734 9.01462 GPRESSAVG: 46552500 94.7128 -32.2056 6.62484 -30.3307 -71.1318 -69.936 6.74191 -66.512 7.8817 TIMING: 46552500 CPU: 47506.6, 0.00834537/step Wall: 47506.6, 0.00834537/step, 7.99185 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46552500 1915.6913 10400.4168 6914.9111 83.2101 -67963.9663 -487.9145 0.0000 0.0000 21781.7735 -27355.8780 307.8092 -49137.6515 -27178.6503 310.2379 -118.3030 -106.8571 310234.5671 10.1702 10.4876 PRESSURE: 46553000 -276.609 19.794 130.995 19.794 66.1881 -401.288 130.995 -401.288 -438.755 GPRESSURE: 46553000 -201.977 -17.5253 146.093 -46.1295 93.8421 -245.7 88.1416 -377.023 -483.979 PRESSAVG: 46553000 24.5131 -9.12581 74.1943 -9.12581 6.9417 -65.2152 74.1943 -65.2152 5.22947 GPRESSAVG: 46553000 25.8764 -9.42003 73.4912 -9.47535 7.75623 -66.2616 73.2977 -66.6019 6.38459 TIMING: 46553000 CPU: 47510.7, 0.00831198/step Wall: 47510.7, 0.00831199/step, 7.95873 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46553000 1864.1502 10293.8181 6822.3087 80.5240 -67889.5104 -608.3607 0.0000 0.0000 21917.9127 -27519.1575 309.7331 -49437.0701 -27347.5849 308.8855 -216.3917 -197.3713 310493.4296 12.2281 13.3391 PRESSURE: 46553500 -637.44 99.6269 -59.0063 99.6269 -570.199 6.25796 -59.0063 6.25796 5.14719 GPRESSURE: 46553500 -595.271 -19.7892 52.9733 76.1264 -578.794 -82.9872 -169.182 -133.802 23.5918 PRESSAVG: 46553500 4.66417 3.88594 20.2887 3.88594 -5.60597 -50.8802 20.2887 -50.8802 41.4336 GPRESSAVG: 46553500 4.71951 2.73001 20.4305 4.08166 -5.03836 -49.4808 22.3859 -53.5585 40.0042 TIMING: 46553500 CPU: 47514.9, 0.00830301/step Wall: 47514.9, 0.00830301/step, 7.94898 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46553500 1905.0221 10261.7833 6809.5396 73.1278 -67810.8228 -547.6520 0.0000 0.0000 22003.1268 -27305.8752 310.9373 -49309.0021 -27134.4245 309.3148 -400.8306 -383.4909 310734.6687 13.4973 13.2284 LDB: ============= START OF LOAD BALANCING ============== 47520.4 LDB: ============== END OF LOAD BALANCING =============== 47520.4 LDB: =============== DONE WITH MIGRATION ================ 47520.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47520.8 LDB: Largest compute 138 load 0.042332 is 14.3% of average load 0.296324 LDB: Average compute 0.010197 is 3.4% of average load 0.296324 LDB: TIME 47520.8 LOAD: AVG 0.296324 MAX 0.32321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47520.8 LOAD: AVG 0.296324 MAX 0.32321 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47520.8 LOAD: AVG 0.296324 MAX 0.311535 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47520.8 LDB: =============== DONE WITH MIGRATION ================ 47520.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46554000 554.447 415.111 57.7479 415.111 907.881 -192.253 57.7479 -192.253 460.804 GPRESSURE: 46554000 705.509 491.002 59.9452 646.652 862.011 -321 14.9556 -352.404 381.725 PRESSAVG: 46554000 46.9713 -22.966 45.1717 -22.966 -39.9072 -38.2438 45.1717 -38.2438 -8.23248 GPRESSAVG: 46554000 46.7421 -22.2724 45.108 -24.7828 -41.4611 -38.7022 44.0371 -37.091 -8.51899 TIMING: 46554000 CPU: 47519.1, 0.00834119/step Wall: 47519.1, 0.00834119/step, 7.98437 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46554000 1907.8209 10486.7583 6839.4576 75.4966 -67746.2758 -551.1196 0.0000 0.0000 21946.6600 -27041.2020 310.1393 -48987.8620 -26874.1865 310.5055 641.0439 649.7483 310423.7866 -0.3895 -1.0794 PRESSURE: 46554500 -414.463 -32.3154 195.208 -32.3154 -150.293 -171 195.208 -171 -429.282 GPRESSURE: 46554500 -421.531 -32.8856 226.277 71.4381 -161.092 -4.66632 150.063 -107.384 -397.394 PRESSAVG: 46554500 34.1755 -61.5723 -26.448 -61.5723 -32.1243 -7.13386 -26.448 -7.13386 -12.2899 GPRESSAVG: 46554500 32.1824 -61.6589 -24.6514 -59.8034 -31.9795 -6.47352 -27.5885 -6.0846 -12.1202 TIMING: 46554500 CPU: 47523.2, 0.00832423/step Wall: 47523.2, 0.00832423/step, 7.96698 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46554500 1910.9430 10355.8783 6873.3955 83.3103 -67835.3026 -686.5141 0.0000 0.0000 22120.5320 -27177.7577 312.5964 -49298.2897 -27004.9018 311.0021 -331.3457 -326.6725 311216.0683 -3.4129 -3.9724 WRITING COORDINATES TO DCD FILE AT STEP 46555000 WRITING COORDINATES TO RESTART FILE AT STEP 46555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46555000 -62.1213 185.719 70.4864 185.719 66.8747 -150.12 70.4864 -150.12 243.373 GPRESSURE: 46555000 -118.572 104.761 142.342 344.97 265.193 3.35077 162.417 -101.325 159.159 PRESSAVG: 46555000 9.74979 -42.4368 11.0179 -42.4368 -61.2683 35.5787 11.0179 35.5787 1.06109 GPRESSAVG: 46555000 11.3299 -45.5259 9.58008 -42.6325 -60.0956 35.0287 13.3208 35.4554 0.335305 TIMING: 46555000 CPU: 47527.4, 0.00833363/step Wall: 47527.4, 0.00833363/step, 7.97482 hours remaining, 3851.933594 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: 46555000 1883.6518 10416.8095 6772.4982 88.9117 -67922.8949 -588.0743 0.0000 0.0000 21912.8426 -27436.2554 309.6614 -49349.0980 -27263.7081 310.1164 82.7088 101.9268 311246.5469 -16.8191 -16.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46555000 PRESSURE: 46555500 -23.2125 125.652 99.7591 125.652 -149.757 44.9643 99.7591 44.9643 -127.707 GPRESSURE: 46555500 42.5456 11.744 62.5622 30.072 -108.741 17.89 91.0206 -67.4058 -203.237 PRESSAVG: 46555500 -11.9625 65.8851 -4.41876 65.8851 -81.7755 73.8599 -4.41876 73.8599 -15.0376 GPRESSAVG: 46555500 -14.6213 64.9474 -4.9987 67.35 -81.2167 73.6818 -4.44104 74.4775 -13.148 TIMING: 46555500 CPU: 47531.5, 0.00833599/step Wall: 47531.5, 0.00833599/step, 7.97592 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46555500 1892.6868 10386.2257 6873.2696 86.8160 -67870.3739 -485.2283 0.0000 0.0000 21817.7379 -27298.8662 308.3175 -49116.6041 -27123.2119 310.0596 -100.2255 -89.8110 312389.1663 -36.2585 -36.3287 LDB: ============= START OF LOAD BALANCING ============== 47533.8 LDB: ============== END OF LOAD BALANCING =============== 47533.8 LDB: =============== DONE WITH MIGRATION ================ 47533.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47534.1 LDB: Largest compute 138 load 0.043387 is 14.6% of average load 0.296899 LDB: Average compute 0.010208 is 3.4% of average load 0.296899 LDB: TIME 47534.1 LOAD: AVG 0.296899 MAX 0.320836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47534.1 LOAD: AVG 0.296899 MAX 0.320836 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47534.1 LOAD: AVG 0.296899 MAX 0.313076 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47534.1 LDB: =============== DONE WITH MIGRATION ================ 47534.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46556000 -480.792 96.612 4.03968 96.612 339.117 -490.772 4.03968 -490.772 641.141 GPRESSURE: 46556000 -318.494 155.372 -54.7257 -0.0644847 378.124 -512.728 -96.5406 -364.438 480.248 PRESSAVG: 46556000 60.0977 52.4169 38.2192 52.4169 -68.1946 24.0982 38.2192 24.0982 8.99541 GPRESSAVG: 46556000 62.1434 53.1822 36.6604 52.6854 -67.1267 21.6409 35.3227 25.8327 8.05666 TIMING: 46556000 CPU: 47535.7, 0.00834095/step Wall: 47535.7, 0.00834095/step, 7.9795 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46556000 1923.6851 10276.0143 6846.6598 83.5096 -67828.5902 -577.3562 0.0000 0.0000 22036.5805 -27239.4973 311.4100 -49276.0777 -27067.6112 310.9780 166.4887 179.9596 311441.7640 0.2995 1.0245 PRESSURE: 46556500 297.927 127.848 -331.757 127.848 16.4467 162.824 -331.757 162.824 -5.2439 GPRESSURE: 46556500 306.659 250.987 -160.769 4.15608 -100.985 99.2636 -172.21 290.12 120.098 PRESSAVG: 46556500 81.0077 -28.2093 -17.4883 -28.2093 -125.687 -50.4802 -17.4883 -50.4802 -1.50585 GPRESSAVG: 46556500 79.9973 -25.4918 -17.1238 -28.435 -125.788 -48.6111 -16.08 -51.717 -1.19372 TIMING: 46556500 CPU: 47539.9, 0.00827612/step Wall: 47539.9, 0.00827612/step, 7.91634 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46556500 1857.1704 10418.9465 6850.2521 89.9006 -67630.5229 -694.9656 0.0000 0.0000 21785.9278 -27323.2911 307.8679 -49109.2189 -27157.7584 310.3177 103.0434 108.5909 310650.7812 -15.3952 -15.6614 PRESSURE: 46557000 -142.209 28.9587 188.99 28.9587 717.676 -303.755 188.99 -303.755 289.425 GPRESSURE: 46557000 -14.8588 35.9758 158.298 -2.53786 650.247 -344.097 126.607 -161.187 266.592 PRESSAVG: 46557000 -27.1842 -2.0422 -1.77822 -2.0422 -67.143 -23.6712 -1.77822 -23.6712 -25.4321 GPRESSAVG: 46557000 -27.8313 -2.82105 1.04169 0.355561 -67.7953 -24.5543 -3.17416 -22.3741 -25.3735 TIMING: 46557000 CPU: 47544, 0.00831286/step Wall: 47544, 0.00831286/step, 7.95033 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46557000 1837.5724 10412.3471 6802.1695 93.8677 -67723.7489 -491.9319 0.0000 0.0000 21880.7360 -27188.9882 309.2077 -49069.7242 -27019.7380 310.0437 288.2972 300.6601 310108.2934 -39.9198 -40.3334 LDB: ============= START OF LOAD BALANCING ============== 47547.1 LDB: ============== END OF LOAD BALANCING =============== 47547.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47547.1 LDB: ============= START OF LOAD BALANCING ============== 47547.4 LDB: Largest compute 754 load 0.039914 is 13.4% of average load 0.297650 LDB: Average compute 0.010251 is 3.4% of average load 0.297650 LDB: TIME 47547.4 LOAD: AVG 0.29765 MAX 0.318005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47547.4 LOAD: AVG 0.29765 MAX 0.318005 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47547.4 LOAD: AVG 0.29765 MAX 0.313902 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47547.4 LDB: =============== DONE WITH MIGRATION ================ 47547.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46557500 -527.463 -119.476 -483.513 -119.476 -360.765 152.399 -483.513 152.399 -290.983 GPRESSURE: 46557500 -422.6 -40.112 -368.763 -109.763 -253.524 74.7471 -484.718 140.234 -393.708 PRESSAVG: 46557500 26.741 74.4084 -49.006 74.4084 -62.0626 -24.1972 -49.006 -24.1972 -0.0265124 GPRESSAVG: 46557500 25.5945 73.6862 -50.6218 74.1233 -59.5693 -24.1225 -50.3868 -26.85 3.06157 TIMING: 46557500 CPU: 47548.2, 0.00836767/step Wall: 47548.2, 0.00836767/step, 8.00158 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46557500 1915.7448 10448.1637 6905.7411 83.7211 -67492.6176 -834.0665 0.0000 0.0000 21951.8110 -27021.5024 310.2121 -48973.3134 -26846.3461 311.1210 -393.0701 -356.6105 310713.2072 -11.7827 -10.3044 PRESSURE: 46558000 63.3429 305.979 -274.343 305.979 -176.977 -87.8587 -274.343 -87.8587 254.225 GPRESSURE: 46558000 181.458 225.626 0.00927043 348.596 -224.672 -126.817 -320.264 -223.007 225.571 PRESSAVG: 46558000 55.5739 14.8936 19.8528 14.8936 -36.5058 -12.3757 19.8528 -12.3757 -1.67796 GPRESSAVG: 46558000 57.4449 15.3778 20.3051 15.0855 -37.5752 -11.0362 19.9463 -15.8013 -0.915315 TIMING: 46558000 CPU: 47552.3, 0.00829552/step Wall: 47552.3, 0.00829552/step, 7.93144 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46558000 1879.2918 10281.9269 6859.8780 76.3882 -67992.0332 -499.7121 0.0000 0.0000 21849.3948 -27544.8656 308.7648 -49394.2604 -27374.4289 310.7581 46.8636 60.7858 310417.5348 5.7967 6.3181 PRESSURE: 46558500 -199.79 45.2363 -31.2925 45.2363 -321.008 36.7562 -31.2925 36.7562 -10.9774 GPRESSURE: 46558500 -230.417 -122.616 0.462914 158.369 -194.79 134.366 -95.5073 -141.075 -84.6026 PRESSAVG: 46558500 125.693 28.7394 -31.9545 28.7394 -39.1019 16.6691 -31.9545 16.6691 -10.5723 GPRESSAVG: 46558500 124.087 28.7205 -30.3473 28.7946 -40.3094 15.3274 -33.3422 18.2487 -9.37102 TIMING: 46558500 CPU: 47556.5, 0.00830377/step Wall: 47556.5, 0.00830377/step, 7.93817 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46558500 1860.1761 10277.5404 6849.1223 88.9397 -67859.3964 -616.7073 0.0000 0.0000 21738.8736 -27661.4517 307.2030 -49400.3253 -27492.6863 308.6184 -177.2585 -169.9365 310092.7610 25.3396 24.8023 LDB: ============= START OF LOAD BALANCING ============== 47560.4 LDB: ============== END OF LOAD BALANCING =============== 47560.4 LDB: =============== DONE WITH MIGRATION ================ 47560.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47560.7 LDB: Largest compute 754 load 0.038439 is 12.9% of average load 0.298238 LDB: Average compute 0.010268 is 3.4% of average load 0.298238 LDB: TIME 47560.7 LOAD: AVG 0.298238 MAX 0.320023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47560.7 LOAD: AVG 0.298238 MAX 0.320023 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47560.7 LOAD: AVG 0.298238 MAX 0.314262 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47560.7 LDB: =============== DONE WITH MIGRATION ================ 47560.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46559000 -102.158 -180.117 354.554 -180.117 -162.854 -32.9051 354.554 -32.9051 -3.68263 GPRESSURE: 46559000 -198.813 -220.745 458.333 114.022 -68.2645 82.1117 271.021 -3.5676 95.907 PRESSAVG: 46559000 32.4036 -67.1046 -39.8311 -67.1046 -85.9449 64.017 -39.8311 64.017 34.6311 GPRESSAVG: 46559000 33.6916 -64.7375 -39.5352 -68.7947 -88.8775 65.4697 -39.0096 61.8949 34.8022 TIMING: 46559000 CPU: 47560.7, 0.00833659/step Wall: 47560.7, 0.00833659/step, 7.96839 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46559000 1862.1249 10461.6945 6898.8543 82.6458 -67827.5118 -769.9925 0.0000 0.0000 21764.3043 -27527.8805 307.5624 -49292.1848 -27357.9516 308.5891 -89.5647 -57.0569 308613.2057 -6.3034 -6.7945 PRESSURE: 46559500 418.573 -90.5803 -500.181 -90.5803 99.5599 308.87 -500.181 308.87 -180.616 GPRESSURE: 46559500 394.392 53.0046 -487.011 -312.143 107.125 333.03 -389.352 141.798 -119.038 PRESSAVG: 46559500 40.093 -21.5641 -38.461 -21.5641 -17.838 38.5678 -38.461 38.5678 23.6235 GPRESSAVG: 46559500 41.291 -21.7605 -39.8756 -20.4474 -17.6357 37.434 -39.67 37.8221 23.1873 TIMING: 46559500 CPU: 47564.8, 0.00831043/step Wall: 47564.8, 0.00831043/step, 7.94223 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46559500 1833.8594 10269.7489 6880.6443 75.9847 -67921.6530 -590.1184 0.0000 0.0000 21922.5238 -27529.0105 309.7983 -49451.5342 -27351.2285 309.1692 112.5057 127.4930 309398.5109 15.2928 15.6142 WRITING COORDINATES TO DCD FILE AT STEP 46560000 WRITING COORDINATES TO RESTART FILE AT STEP 46560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46560000 42.7568 -380.022 22.4735 -380.022 -426.922 -166.61 22.4735 -166.61 255.328 GPRESSURE: 46560000 -21.373 -254.325 29.6065 -380.934 -335.143 -90.2529 -35.5932 -37.7153 307.876 PRESSAVG: 46560000 -61.6022 -80.226 -64.3798 -80.226 24.2529 -1.20763 -64.3798 -1.20763 -16.5944 GPRESSAVG: 46560000 -61.1085 -79.72 -61.604 -81.1159 24.4831 -1.04151 -64.852 0.915701 -16.4998 TIMING: 46560000 CPU: 47569, 0.00839211/step Wall: 47569, 0.00839211/step, 8.01913 hours remaining, 3851.933594 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: 46560000 1789.6915 10384.0818 6824.6750 83.4002 -68002.8998 -673.2425 0.0000 0.0000 21988.2236 -27606.0702 310.7267 -49594.2938 -27440.8467 308.3061 -42.9457 -16.2135 309481.3109 -17.9812 -17.7084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46560000 LDB: ============= START OF LOAD BALANCING ============== 47573.8 LDB: ============== END OF LOAD BALANCING =============== 47573.8 LDB: =============== DONE WITH MIGRATION ================ 47573.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47574.1 LDB: Largest compute 3216 load 0.037645 is 12.6% of average load 0.298406 LDB: Average compute 0.010270 is 3.4% of average load 0.298406 LDB: TIME 47574.1 LOAD: AVG 0.298406 MAX 0.323409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47574.1 LOAD: AVG 0.298406 MAX 0.323409 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47574.1 LOAD: AVG 0.298406 MAX 0.314688 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47574.1 LDB: =============== DONE WITH MIGRATION ================ 47574.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46560500 -26.2939 232.313 168.847 232.313 105.077 -124.842 168.847 -124.842 249.504 GPRESSURE: 46560500 -43.0575 46.2726 94.9182 97.1667 69.1023 8.8937 3.69331 -164.955 363.026 PRESSAVG: 46560500 11.3663 -62.165 8.14551 -62.165 -4.351 40.6885 8.14551 40.6885 -10.6394 GPRESSAVG: 46560500 9.29131 -62.7856 9.25257 -62.0762 -2.94016 41.1293 7.59169 41.4151 -10.2921 TIMING: 46560500 CPU: 47573.2, 0.00842319/step Wall: 47573.2, 0.00842319/step, 8.04766 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46560500 1803.2713 10151.5614 6915.5502 75.2928 -67836.5036 -674.5532 0.0000 0.0000 21940.0221 -27625.3590 310.0455 -49565.3811 -27446.9683 308.6995 109.4288 129.6903 309964.8409 -1.2080 -1.3136 PRESSURE: 46561000 -101.808 -359.895 293.201 -359.895 141.75 154.908 293.201 154.908 -347.532 GPRESSURE: 46561000 -89.0699 -344.027 505.828 -179.673 164.125 62.5633 445.048 253.585 -244.747 PRESSAVG: 46561000 53.2423 42.1439 -59.3449 42.1439 -26.8861 -5.77007 -59.3449 -5.77007 -5.07838 GPRESSAVG: 46561000 53.6615 45.5542 -58.625 42.0731 -28.0884 -7.4006 -58.2341 -6.91204 -2.93071 TIMING: 46561000 CPU: 47577.4, 0.00839756/step Wall: 47577.4, 0.00839756/step, 8.022 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46561000 1842.2488 10398.6529 6905.7750 88.4085 -67644.0801 -800.3287 0.0000 0.0000 21848.0054 -27361.3182 308.7452 -49209.3236 -27194.9642 307.9480 -102.5298 -56.5641 309325.6030 7.0926 7.5475 PRESSURE: 46561500 -377.532 -297.702 176.396 -297.702 -667.013 338.958 176.396 338.958 -82.3246 GPRESSURE: 46561500 -398.705 -339.126 235.152 -272.207 -556.402 274.816 355.97 40.6058 -114.207 PRESSAVG: 46561500 -0.374729 -27.1431 35.1686 -27.1431 -36.5126 -57.3753 35.1686 -57.3753 -11.4222 GPRESSAVG: 46561500 2.16711 -26.5513 35.821 -27.3261 -38.207 -57.913 33.7369 -58.5135 -13.298 TIMING: 46561500 CPU: 47581.6, 0.00843759/step Wall: 47581.6, 0.00843759/step, 8.05907 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46561500 1852.3929 10280.2347 6919.8786 90.9531 -67574.3063 -653.8214 0.0000 0.0000 21792.3569 -27292.3115 307.9588 -49084.6683 -27126.7568 309.2121 -375.6232 -356.4378 312110.0763 -16.1032 -16.4460 LDB: ============= START OF LOAD BALANCING ============== 47587.2 LDB: ============== END OF LOAD BALANCING =============== 47587.2 LDB: =============== DONE WITH MIGRATION ================ 47587.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47587.6 LDB: Largest compute 134 load 0.039805 is 13.4% of average load 0.296827 LDB: Average compute 0.010232 is 3.4% of average load 0.296827 LDB: TIME 47587.6 LOAD: AVG 0.296827 MAX 0.319584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47587.6 LOAD: AVG 0.296827 MAX 0.319584 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47587.6 LOAD: AVG 0.296827 MAX 0.3128 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47587.6 LDB: =============== DONE WITH MIGRATION ================ 47587.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46562000 149.008 -148.528 -48.2569 -148.528 -49.5829 -109.409 -48.2569 -109.409 356.979 GPRESSURE: 46562000 13.0628 14.0012 -6.66489 -47.5027 -18.6069 -44.9303 127.234 -134.557 493.065 PRESSAVG: 46562000 62.6118 9.63718 35.5089 9.63718 -90.6266 -37.5642 35.5089 -37.5642 -10.6066 GPRESSAVG: 46562000 62.8819 10.0603 34.8571 9.06033 -90.4342 -36.6813 34.3535 -37.4849 -11.0798 TIMING: 46562000 CPU: 47585.9, 0.00841264/step Wall: 47585.9, 0.00841264/step, 8.03408 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46562000 1837.1850 10362.0553 6850.1397 84.9150 -67721.4383 -572.1089 0.0000 0.0000 21874.4845 -27284.7677 309.1194 -49159.2522 -27109.2325 310.7598 152.1348 162.5069 310767.2400 -12.8738 -12.8774 PRESSURE: 46562500 942.778 -189.267 118.476 -189.267 263.427 -121.682 118.476 -121.682 348.458 GPRESSURE: 46562500 828.948 143.455 59.5994 -259.21 331.236 -53.9321 -1.47577 -125.692 431.972 PRESSAVG: 46562500 3.72194 16.3728 42.2107 16.3728 -21.6645 25.9871 42.2107 25.9871 7.79138 GPRESSAVG: 46562500 2.81888 15.2442 44.0321 16.777 -20.7942 24.2243 41.9493 26.9377 8.46701 TIMING: 46562500 CPU: 47590, 0.00831489/step Wall: 47590, 0.00831489/step, 7.93957 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46562500 1834.9260 10321.4661 6828.7116 85.9841 -67819.9838 -564.7182 0.0000 0.0000 22088.6909 -27224.9233 312.1464 -49313.6141 -27053.9889 309.9789 518.2210 530.7183 310768.6810 -3.3837 -3.1694 PRESSURE: 46563000 351.698 218.024 -172.549 218.024 228.893 -114.966 -172.549 -114.966 449.977 GPRESSURE: 46563000 469.81 170.932 106.998 135.683 341.397 -131.291 -303.991 109.805 279.717 PRESSAVG: 46563000 -14.1322 61.984 -63.8225 61.984 -37.8801 23.0006 -63.8225 23.0006 6.59494 GPRESSAVG: 46563000 -15.1734 62.2543 -64.0292 64.5673 -38.7954 24.7306 -63.0175 22.8335 7.08201 TIMING: 46563000 CPU: 47594.2, 0.00836104/step Wall: 47594.2, 0.00836104/step, 7.98247 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46563000 1835.9451 10285.3851 6891.6109 83.7655 -67836.6368 -622.9844 0.0000 0.0000 21848.5176 -27514.3971 308.7524 -49362.9147 -27345.7236 309.5755 343.5226 363.6414 309792.6887 -15.1391 -15.6289 PRESSURE: 46563500 -200.186 -60.1283 -103.894 -60.1283 -447.912 -278.368 -103.894 -278.368 -245.299 GPRESSURE: 46563500 -218.481 -97.5439 -42.5007 22.1796 -343.131 -235.734 -157.907 -150.647 -220.878 PRESSAVG: 46563500 45.8945 -5.7015 -11.2502 -5.7015 4.59389 2.42971 -11.2502 2.42971 -1.91611 GPRESSAVG: 46563500 45.9434 -4.70435 -13.1052 -8.16187 3.95655 2.68047 -8.98609 0.380749 -2.15772 TIMING: 46563500 CPU: 47598.4, 0.00833503/step Wall: 47598.4, 0.00833503/step, 7.95648 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46563500 1889.4756 10332.1340 6835.2856 74.8569 -67676.0075 -814.6627 0.0000 0.0000 22014.3281 -27344.5901 311.0956 -49358.9182 -27169.0690 309.3964 -297.7990 -260.8298 309345.6353 16.1908 15.9141 LDB: ============= START OF LOAD BALANCING ============== 47600.6 LDB: ============== END OF LOAD BALANCING =============== 47600.6 LDB: =============== DONE WITH MIGRATION ================ 47600.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47600.9 LDB: Largest compute 1092 load 0.039283 is 13.2% of average load 0.296799 LDB: Average compute 0.010246 is 3.5% of average load 0.296799 LDB: TIME 47600.9 LOAD: AVG 0.296799 MAX 0.318981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47600.9 LOAD: AVG 0.296799 MAX 0.318981 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47600.9 LOAD: AVG 0.296799 MAX 0.312645 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47600.9 LDB: =============== DONE WITH MIGRATION ================ 47600.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46564000 5.25602 439.136 72.8573 439.136 -328.658 -143.052 72.8573 -143.052 67.019 GPRESSURE: 46564000 -16.2068 289.371 189.365 366.872 -202.64 -204.115 10.6798 -180.687 22.0169 PRESSAVG: 46564000 47.8405 -8.26656 -9.25131 -8.26656 -17.9704 34.7013 -9.25131 34.7013 27.4078 GPRESSAVG: 46564000 47.8887 -8.52796 -7.74167 -7.31646 -18.3452 35.2178 -9.8333 35.3241 26.7551 TIMING: 46564000 CPU: 47602.5, 0.00836315/step Wall: 47602.5, 0.00836316/step, 7.98217 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46564000 1869.1906 10345.8459 6857.9064 67.8456 -67576.4439 -891.6100 0.0000 0.0000 21903.8424 -27423.4231 309.5343 -49327.2655 -27249.7821 310.0763 -85.4612 -65.6100 309576.4811 19.0926 18.7662 PRESSURE: 46564500 -520.689 176.667 454.194 176.667 -281.408 352.814 454.194 352.814 -294.998 GPRESSURE: 46564500 -444.141 178.489 435.345 313.189 -320.462 441.568 435.667 343.578 -320.947 PRESSAVG: 46564500 33.5208 29.3296 41.94 29.3296 -39.519 5.55359 41.94 5.55359 -13.0035 GPRESSAVG: 46564500 32.3439 29.0868 40.5827 31.2528 -39.7163 4.45147 40.336 8.10215 -12.6871 TIMING: 46564500 CPU: 47606.7, 0.00836986/step Wall: 47606.7, 0.00836986/step, 7.9874 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46564500 1838.8017 10354.3789 6844.3441 77.9320 -67678.0310 -710.2494 0.0000 0.0000 21631.5069 -27641.3170 305.6857 -49272.8239 -27475.3378 308.9746 -365.6984 -361.8498 311085.4148 -6.3339 -6.6865 WRITING COORDINATES TO DCD FILE AT STEP 46565000 WRITING COORDINATES TO RESTART FILE AT STEP 46565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46565000 -399.451 143.934 -39.8635 143.934 -119.167 57.2132 -39.8635 57.2132 -895.476 GPRESSURE: 46565000 -439.988 51.3429 -84.511 66.5158 -35.3826 5.8543 -180.024 24.8033 -886.597 PRESSAVG: 46565000 28.2984 -11.7072 10.1446 -11.7072 -68.5732 -9.40914 10.1446 -9.40914 -53.5801 GPRESSAVG: 46565000 25.5019 -12.7685 9.35584 -11.8957 -68.6611 -9.35719 9.88497 -7.98686 -53.9018 TIMING: 46565000 CPU: 47610.9, 0.0083809/step Wall: 47610.9, 0.0083809/step, 7.99677 hours remaining, 3851.933594 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: 46565000 1877.7677 10322.8785 6879.2271 94.1544 -67611.9859 -766.7187 0.0000 0.0000 21888.4389 -27316.2381 309.3166 -49204.6769 -27144.0293 309.0976 -471.3648 -453.9890 312346.4384 -31.2850 -32.3537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46565000 LDB: ============= START OF LOAD BALANCING ============== 47614 LDB: ============== END OF LOAD BALANCING =============== 47614 LDB: =============== DONE WITH MIGRATION ================ 47614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47614.3 LDB: Largest compute 1114 load 0.037169 is 12.5% of average load 0.296196 LDB: Average compute 0.010205 is 3.4% of average load 0.296196 LDB: TIME 47614.3 LOAD: AVG 0.296196 MAX 0.318643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47614.3 LOAD: AVG 0.296196 MAX 0.318643 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47614.3 LOAD: AVG 0.296196 MAX 0.312358 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47614.3 LDB: =============== DONE WITH MIGRATION ================ 47614.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46565500 -21.8983 209.125 -374.985 209.125 241.993 187.696 -374.985 187.696 217.029 GPRESSURE: 46565500 87.044 112.041 -148.023 245.797 232.406 165.133 -219.909 97.6261 146.913 PRESSAVG: 46565500 12.2373 9.95006 33.2086 9.95006 13.5782 22.3586 33.2086 22.3586 6.29114 GPRESSAVG: 46565500 16.6481 8.47911 36.4608 8.9928 12.2961 20.8724 32.9548 23.0126 7.29305 TIMING: 46565500 CPU: 47615.1, 0.00834421/step Wall: 47615.1, 0.0083442/step, 7.9606 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46565500 1810.7155 10481.0096 6892.9439 77.3781 -67713.4507 -612.1907 0.0000 0.0000 21892.2119 -27171.3824 309.3699 -49063.5943 -27010.9489 310.0992 145.7078 155.4543 311501.4939 10.7022 12.0791 PRESSURE: 46566000 560.442 -151.855 -230.737 -151.855 -724.826 358.714 -230.737 358.714 -31.938 GPRESSURE: 46566000 551.733 -106.229 -38.4671 -88.0871 -887.498 262.269 -271.915 160.343 99.1546 PRESSAVG: 46566000 70.6478 -21.9636 5.55125 -21.9636 -67.0202 67.5788 5.55125 67.5788 -6.77003 GPRESSAVG: 46566000 68.6869 -21.0667 6.04175 -22.3259 -66.0369 69.0249 6.94363 67.209 -7.63181 TIMING: 46566000 CPU: 47619.2, 0.00830551/step Wall: 47619.2, 0.00830551/step, 7.92253 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46566000 1871.9652 10384.0738 6877.6643 74.9949 -67788.1549 -625.0762 0.0000 0.0000 22011.1908 -27193.3421 311.0513 -49204.5329 -27021.5737 310.5826 -65.4407 -78.8702 312079.5502 -1.0475 -1.6606 PRESSURE: 46566500 -265.06 14.8297 146.22 14.8297 -125.02 -96.9385 146.22 -96.9385 -39.6069 GPRESSURE: 46566500 -178.415 40.0358 118.709 -93.2639 -141.841 -234.306 386.124 -212.797 -29.9974 PRESSAVG: 46566500 57.4892 -14.5382 81.819 -14.5382 2.14743 45.8186 81.819 45.8186 -11.635 GPRESSAVG: 46566500 55.0669 -12.927 81.5119 -13.0624 1.47929 46.9468 80.2597 45.5294 -8.23215 TIMING: 46566500 CPU: 47623.4, 0.00835292/step Wall: 47623.4, 0.00835292/step, 7.9666 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46566500 1898.4103 10386.1958 6879.3092 88.8260 -67909.4564 -455.3107 0.0000 0.0000 21911.1495 -27200.8763 309.6375 -49112.0258 -27035.4895 310.1179 -143.2292 -116.7511 310599.6672 16.0005 16.1047 LDB: ============= START OF LOAD BALANCING ============== 47627.3 LDB: ============== END OF LOAD BALANCING =============== 47627.3 LDB: =============== DONE WITH MIGRATION ================ 47627.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47627.7 LDB: Largest compute 754 load 0.041691 is 14.1% of average load 0.296250 LDB: Average compute 0.010192 is 3.4% of average load 0.296250 LDB: TIME 47627.7 LOAD: AVG 0.29625 MAX 0.327157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47627.7 LOAD: AVG 0.29625 MAX 0.327157 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47627.7 LOAD: AVG 0.29625 MAX 0.312153 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47627.7 LDB: =============== DONE WITH MIGRATION ================ 47627.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46567000 33.8954 99.008 -65.8032 99.008 -329.861 -354.794 -65.8032 -354.794 596.067 GPRESSURE: 46567000 130.861 69.8876 -149.872 107.345 -204.416 -359.089 0.910502 -289.762 446.14 PRESSAVG: 46567000 54.0867 -56.0693 -17.8658 -56.0693 -59.6498 6.15601 -17.8658 6.15601 11.845 GPRESSAVG: 46567000 54.7207 -58.4256 -18.6198 -56.7474 -58.6309 4.10708 -20.7683 6.72652 11.3301 TIMING: 46567000 CPU: 47627.6, 0.008368/step Wall: 47627.6, 0.008368/step, 7.97982 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46567000 1858.4922 10263.8123 6867.3227 90.6564 -67641.4095 -507.2039 0.0000 0.0000 22026.6253 -27041.7045 311.2694 -49068.3298 -26863.8127 310.1207 100.0338 124.1950 311897.3931 2.0940 2.4733 PRESSURE: 46567500 -156.246 108.706 -157.953 108.706 -246.927 -5.52857 -157.953 -5.52857 -289.053 GPRESSURE: 46567500 -207.131 -30.484 -153.751 205.824 -234.272 17.3026 -351.746 -172.757 -205.044 PRESSAVG: 46567500 58.0081 -58.7186 6.86919 -58.7186 -60.8676 -22.4413 6.86919 -22.4413 -19.0966 GPRESSAVG: 46567500 56.6959 -58.0551 6.44782 -57.746 -59.3908 -21.0339 5.51452 -22.2023 -19.6919 TIMING: 46567500 CPU: 47631.8, 0.00835308/step Wall: 47631.8, 0.00835308/step, 7.96443 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46567500 1884.8837 10366.0638 6922.4728 80.1118 -67810.4193 -443.4495 0.0000 0.0000 22196.1549 -26804.1819 313.6651 -49000.3368 -26630.6567 311.8123 -230.7419 -215.4825 310351.9850 -7.3187 -7.4623 PRESSURE: 46568000 -246.098 166.681 331.098 166.681 -188.467 -80.7662 331.098 -80.7662 102.579 GPRESSURE: 46568000 -232.943 227.535 225.647 114.184 -232.034 113.152 71.0788 -315.973 149.696 PRESSAVG: 46568000 30.4481 -22.7864 13.2013 -22.7864 -80.4301 -52.7781 13.2013 -52.7781 -7.93903 GPRESSAVG: 46568000 31.4386 -24.9232 14.7696 -21.7605 -81.3354 -51.311 15.0195 -54.244 -6.02619 TIMING: 46568000 CPU: 47636, 0.00836959/step Wall: 47636, 0.00836959/step, 7.97901 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46568000 1846.6914 10448.9873 6895.1752 81.1204 -67502.1803 -811.7830 0.0000 0.0000 22147.3119 -26894.6770 312.9748 -49041.9889 -26723.0510 312.2068 -110.6619 -105.0936 310583.8970 -19.3070 -18.6410 LDB: ============= START OF LOAD BALANCING ============== 47640.7 LDB: ============== END OF LOAD BALANCING =============== 47640.7 LDB: =============== DONE WITH MIGRATION ================ 47640.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47641 LDB: Largest compute 2950 load 0.036993 is 12.5% of average load 0.295694 LDB: Average compute 0.010186 is 3.4% of average load 0.295694 LDB: TIME 47641 LOAD: AVG 0.295694 MAX 0.314248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47641 LOAD: AVG 0.295694 MAX 0.314248 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47641 LOAD: AVG 0.295694 MAX 0.311273 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47641 LDB: =============== DONE WITH MIGRATION ================ 47641 Info: useSync: 1 useProxySync: 0 PRESSURE: 46568500 126.273 -102.617 -1.99376 -102.617 527.346 -127.929 -1.99376 -127.929 97.4979 GPRESSURE: 46568500 281.737 -284.984 -4.61348 8.06669 365.382 4.2499 38.6506 -16.1426 105.105 PRESSAVG: 46568500 -52.3436 -30.6908 49.9367 -30.6908 40.856 -49.8789 49.9367 -49.8789 3.09879 GPRESSAVG: 46568500 -50.8173 -30.6817 51.1027 -30.1575 40.4169 -50.7791 50.5198 -50.77 3.38399 TIMING: 46568500 CPU: 47640.1, 0.00836692/step Wall: 47640.1, 0.00836692/step, 7.9753 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46568500 1825.7768 10475.4113 6890.7731 90.5629 -67785.4326 -579.9359 0.0000 0.0000 21871.9061 -27210.9383 309.0829 -49082.8444 -27052.2278 311.2371 250.3721 250.7412 311391.9923 -2.7963 -2.3388 PRESSURE: 46569000 651.546 -171.868 -262.014 -171.868 111.7 250.097 -262.014 250.097 -175.394 GPRESSURE: 46569000 701.266 -100.169 -148.054 -197.219 208.518 261.263 -69.9857 131.706 -251.345 PRESSAVG: 46569000 8.32466 25.2685 57.0611 25.2685 40.385 27.4142 57.0611 27.4142 -9.82095 GPRESSAVG: 46569000 8.63979 25.8778 56.1499 24.4194 42.1937 24.7155 60.7061 27.08 -9.01325 TIMING: 46569000 CPU: 47644.3, 0.00829731/step Wall: 47644.3, 0.00829731/step, 7.9078 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46569000 1931.0077 10477.2682 6823.1834 85.1732 -67962.6892 -389.9595 0.0000 0.0000 22018.3331 -27017.6830 311.1522 -49036.0161 -26856.5475 310.7465 195.9508 219.4795 311187.8404 12.9629 13.9401 PRESSURE: 46569500 89.8042 -45.7388 -121.844 -45.7388 328.796 -142.465 -121.844 -142.465 152.935 GPRESSURE: 46569500 163.888 -117.581 -70.8632 -172.649 288.516 -88.9346 -86.232 -200.179 178.116 PRESSAVG: 46569500 7.36957 -33.1453 9.25526 -33.1453 -36.0501 -59.964 9.25526 -59.964 28.8105 GPRESSAVG: 46569500 9.11699 -33.8412 8.27659 -34.7064 -33.913 -59.9002 9.06885 -58.0496 28.5268 TIMING: 46569500 CPU: 47648.4, 0.00829724/step Wall: 47648.4, 0.00829724/step, 7.90658 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46569500 1856.9559 10315.8916 6909.9482 74.1513 -68014.3168 -348.0091 0.0000 0.0000 21996.3060 -27209.0730 310.8409 -49205.3790 -27036.2631 310.3410 190.5115 210.1734 311740.1435 0.0433 1.2436 LDB: ============= START OF LOAD BALANCING ============== 47654 LDB: ============== END OF LOAD BALANCING =============== 47654 LDB: =============== DONE WITH MIGRATION ================ 47654 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47654.3 LDB: Largest compute 754 load 0.037630 is 12.7% of average load 0.296107 LDB: Average compute 0.010202 is 3.4% of average load 0.296107 LDB: TIME 47654.3 LOAD: AVG 0.296107 MAX 0.316277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47654.3 LOAD: AVG 0.296107 MAX 0.316277 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47654.3 LOAD: AVG 0.296107 MAX 0.311697 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47654.3 LDB: =============== DONE WITH MIGRATION ================ 47654.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46570000 WRITING COORDINATES TO RESTART FILE AT STEP 46570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46570000 576.872 -92.3476 -246.97 -92.3476 248.554 -28.3224 -246.97 -28.3224 722.106 GPRESSURE: 46570000 641.749 -141.957 -116.947 116.296 359.282 32.5177 -170.577 196.511 603.641 PRESSAVG: 46570000 -4.93082 21.5354 -8.91899 21.5354 58.9085 -51.7134 -8.91899 -51.7134 -7.0128 GPRESSAVG: 46570000 -4.13113 22.738 -10.2628 23.1844 59.5247 -51.3763 -7.48741 -50.8561 -5.51179 TIMING: 46570000 CPU: 47652.6, 0.00838387/step Wall: 47652.6, 0.00838387/step, 7.98796 hours remaining, 3851.933594 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: 46570000 1845.0251 10190.5193 6798.9451 79.8496 -67999.8569 -413.2588 0.0000 0.0000 22022.3278 -27476.4488 311.2086 -49498.7766 -27302.1577 309.0726 515.8442 534.8908 310548.0486 15.6550 16.6273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46570000 PRESSURE: 46570500 334.393 165.712 -670.642 165.712 -848.655 13.6296 -670.642 13.6296 604.448 GPRESSURE: 46570500 297.178 271.602 -571.049 88.9094 -679.099 81.772 -585.695 68.5893 610.924 PRESSAVG: 46570500 5.64018 39.0064 85.2588 39.0064 -0.678512 -26.4474 85.2588 -26.4474 -22.3376 GPRESSAVG: 46570500 4.1779 38.5828 85.244 39.9543 0.513234 -26.1469 86.362 -27.035 -22.8626 TIMING: 46570500 CPU: 47656.8, 0.00834149/step Wall: 47656.8, 0.00834149/step, 7.94642 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46570500 1829.4420 10391.6458 6903.8598 71.6997 -67787.5912 -459.5748 0.0000 0.0000 21893.4253 -27157.0933 309.3870 -49050.5186 -26980.8322 309.7196 30.0621 76.3340 311799.4578 -5.7920 -6.0571 PRESSURE: 46571000 -204.851 -340.194 182.433 -340.194 349.479 349.482 182.433 349.482 378.751 GPRESSURE: 46571000 -70.2436 -395.784 224.927 -413.419 556.89 305.478 17.5822 174.438 160.036 PRESSAVG: 46571000 -9.49623 -27.1907 55.0758 -27.1907 29.2136 -14.3741 55.0758 -14.3741 20.9489 GPRESSAVG: 46571000 -9.72202 -29.096 56.5653 -26.7551 28.5085 -13.1499 55.3404 -15.1457 22.2763 TIMING: 46571000 CPU: 47661, 0.00829647/step Wall: 47661, 0.00829647/step, 7.90239 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46571000 1896.5789 10224.0553 6905.0205 79.3978 -67845.2336 -399.4881 0.0000 0.0000 21936.1046 -27203.5647 309.9902 -49139.6693 -27033.5260 310.1109 174.4598 215.5611 311028.4651 13.5554 13.6876 PRESSURE: 46571500 554.133 -116.119 -34.9114 -116.119 618.551 289.448 -34.9114 289.448 680.445 GPRESSURE: 46571500 445.775 -105.052 -146.656 -298.715 826.202 313.228 118.391 96.2552 659.202 PRESSAVG: 46571500 -38.6201 -32.0624 -9.38329 -32.0624 -6.91328 -13.5674 -9.38329 -13.5674 14.3863 GPRESSAVG: 46571500 -40.1643 -30.544 -10.9554 -31.2683 -5.93889 -14.1606 -8.49973 -12.2056 15.7424 TIMING: 46571500 CPU: 47665.1, 0.00836797/step Wall: 47665.1, 0.00836797/step, 7.96933 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46571500 1829.7097 10382.0274 6916.9408 82.3811 -67682.7660 -649.0666 0.0000 0.0000 21783.0890 -27337.6845 307.8278 -49120.7736 -27172.8522 309.6812 617.7100 643.7266 310421.0689 -10.3824 -10.1203 LDB: ============= START OF LOAD BALANCING ============== 47667.4 LDB: ============== END OF LOAD BALANCING =============== 47667.4 LDB: =============== DONE WITH MIGRATION ================ 47667.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47667.7 LDB: Largest compute 134 load 0.039885 is 13.4% of average load 0.296775 LDB: Average compute 0.010208 is 3.4% of average load 0.296775 LDB: TIME 47667.7 LOAD: AVG 0.296775 MAX 0.32058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47667.7 LOAD: AVG 0.296775 MAX 0.32058 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47667.7 LOAD: AVG 0.296775 MAX 0.31258 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47667.7 LDB: =============== DONE WITH MIGRATION ================ 47667.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46572000 291.052 14.14 -24.1382 14.14 525.357 304.357 -24.1382 304.357 169.855 GPRESSURE: 46572000 218.967 161.361 -205.585 23.3167 669.334 290.331 -140.9 73.1419 152.878 PRESSAVG: 46572000 56.3351 -13.1401 -59.7854 -13.1401 25.5095 -16.3399 -59.7854 -16.3399 -9.82195 GPRESSAVG: 46572000 56.7692 -10.575 -60.7181 -12.7669 24.6983 -17.1221 -59.6054 -17.2163 -9.97224 TIMING: 46572000 CPU: 47669.3, 0.00833557/step Wall: 47669.3, 0.00833557/step, 7.93731 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46572000 1851.9714 10255.3236 6879.3903 79.8329 -67731.7165 -648.9985 0.0000 0.0000 21810.1835 -27504.0132 308.2107 -49314.1968 -27334.4244 308.5908 328.7546 347.0601 311072.9779 24.0075 23.8317 PRESSURE: 46572500 -24.7781 400.554 39.7397 400.554 -76.0458 90.2457 39.7397 90.2457 -237.987 GPRESSURE: 46572500 -257.259 358.983 89.6931 140.688 162.64 88.5198 -62.0673 66.5621 -191.86 PRESSAVG: 46572500 -27.099 35.3427 -48.0665 35.3427 16.4892 -13.6078 -48.0665 -13.6078 -6.95171 GPRESSAVG: 46572500 -27.9628 33.9458 -46.4011 35.0214 16.5182 -14.3951 -50.1908 -13.8833 -7.97713 TIMING: 46572500 CPU: 47673.4, 0.00828918/step Wall: 47673.4, 0.00828918/step, 7.89199 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46572500 1872.2098 10345.0652 6905.3424 84.6289 -67883.3470 -469.9663 0.0000 0.0000 22118.3703 -27027.6967 312.5659 -49146.0670 -26853.9571 309.2867 -112.9369 -95.4930 311722.5447 -5.8539 -6.4739 PRESSURE: 46573000 -339.076 -295.353 -673.965 -295.353 195.657 15.0946 -673.965 15.0946 -609.166 GPRESSURE: 46573000 -294.347 -324.425 -640.76 -342.948 66.0316 257.105 -558.75 -179.667 -492.392 PRESSAVG: 46573000 2.12568 -81.7899 -59.3461 -81.7899 9.32967 -12.5521 -59.3461 -12.5521 -31.4068 GPRESSAVG: 46573000 3.73953 -81.5393 -57.7137 -81.8885 10.8756 -12.3756 -58.3268 -11.951 -32.1393 TIMING: 46573000 CPU: 47677.6, 0.00828874/step Wall: 47677.6, 0.00828874/step, 7.89042 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46573000 1873.0366 10332.1103 6946.2013 78.2373 -67567.1045 -646.2283 0.0000 0.0000 21962.6667 -27021.0807 310.3655 -48983.7473 -26857.6366 311.5255 -250.8616 -240.2357 310582.5078 -6.6505 -5.8414 LDB: ============= START OF LOAD BALANCING ============== 47680.7 LDB: ============== END OF LOAD BALANCING =============== 47680.7 LDB: =============== DONE WITH MIGRATION ================ 47680.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47681 LDB: Largest compute 952 load 0.038467 is 13.0% of average load 0.295639 LDB: Average compute 0.010167 is 3.4% of average load 0.295639 LDB: TIME 47681 LOAD: AVG 0.295639 MAX 0.325165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47681 LOAD: AVG 0.295639 MAX 0.325165 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47681 LOAD: AVG 0.295639 MAX 0.310921 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47681 LDB: =============== DONE WITH MIGRATION ================ 47681 Info: useSync: 1 useProxySync: 0 PRESSURE: 46573500 -306.312 140.824 192.287 140.824 -570.598 -328.225 192.287 -328.225 -189.8 GPRESSURE: 46573500 -132.624 137.605 275.109 325.456 -487.599 -402.542 270.596 -116.879 -323.897 PRESSAVG: 46573500 -11.988 -32.3503 -24.5282 -32.3503 34.5545 32.8955 -24.5282 32.8955 -2.35284 GPRESSAVG: 46573500 -13.1876 -32.8062 -24.694 -28.2127 34.3616 32.5192 -22.6892 31.2166 -3.32026 TIMING: 46573500 CPU: 47681.8, 0.00833251/step Wall: 47681.8, 0.00833251/step, 7.93093 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46573500 1834.6859 10433.2185 6914.8562 85.9952 -67548.9493 -670.4640 0.0000 0.0000 22078.4231 -26872.2343 312.0013 -48950.6574 -26695.9940 311.4203 -355.5698 -314.7066 311601.1654 6.7379 5.9513 PRESSURE: 46574000 302.713 -162.884 35.6899 -162.884 329.496 -148.673 35.6899 -148.673 282.004 GPRESSURE: 46574000 352.975 -156.105 7.08347 -220.577 438.859 -80.0623 -25.7027 -69.3554 237.068 PRESSAVG: 46574000 -105.678 -4.20464 35.071 -4.20464 39.6491 -3.096 35.071 -3.096 -13.2721 GPRESSAVG: 46574000 -104.856 -4.0566 35.7843 -6.34539 37.8172 -3.30421 34.3276 -3.71711 -14.2019 TIMING: 46574000 CPU: 47685.9, 0.00834162/step Wall: 47685.9, 0.00834162/step, 7.93845 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46574000 1799.0410 10304.8140 6873.5354 83.8420 -67650.9595 -584.2274 0.0000 0.0000 22074.8030 -27099.1516 311.9502 -49173.9545 -26923.5424 310.6928 304.7377 342.9673 310762.9596 -26.4336 -27.0803 PRESSURE: 46574500 70.5403 82.7276 140.469 82.7276 -297.506 -291.446 140.469 -291.446 17.5783 GPRESSURE: 46574500 71.9906 35.4183 -76.2531 171.486 -257.433 -138.103 189.79 -343.563 -6.99583 PRESSAVG: 46574500 43.9684 -1.23953 -27.9485 -1.23953 -11.7344 -5.09399 -27.9485 -5.09399 12.6522 GPRESSAVG: 46574500 43.3325 -1.02336 -28.2637 -0.83553 -11.8151 -5.91563 -26.3768 -5.70237 12.1401 TIMING: 46574500 CPU: 47690.1, 0.00832635/step Wall: 47690.1, 0.00832635/step, 7.92276 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46574500 1883.0398 10400.1552 6883.4825 85.6696 -67413.6078 -791.1411 0.0000 0.0000 22013.2611 -26939.1407 311.0805 -48952.4019 -26773.0833 310.4227 -69.7957 -64.1462 310752.8614 14.9621 14.5525 LDB: ============= START OF LOAD BALANCING ============== 47694 LDB: ============== END OF LOAD BALANCING =============== 47694 LDB: =============== DONE WITH MIGRATION ================ 47694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47694.3 LDB: Largest compute 754 load 0.040365 is 13.6% of average load 0.297847 LDB: Average compute 0.010265 is 3.4% of average load 0.297847 LDB: TIME 47694.3 LOAD: AVG 0.297847 MAX 0.330265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47694.3 LOAD: AVG 0.297847 MAX 0.330265 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47694.3 LOAD: AVG 0.297847 MAX 0.313967 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47694.3 LDB: =============== DONE WITH MIGRATION ================ 47694.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46575000 WRITING COORDINATES TO RESTART FILE AT STEP 46575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46575000 -631.931 50.5911 222.548 50.5911 138.873 43.4398 222.548 43.4398 -29.2019 GPRESSURE: 46575000 -598.292 63.1646 221.477 99.8762 340.231 227.224 121.839 174.47 -174.945 PRESSAVG: 46575000 23.1588 60.976 -8.98901 60.976 -15.4712 23.1063 -8.98901 23.1063 3.64378 GPRESSAVG: 46575000 22.8095 60.7383 -9.79145 60.5824 -13.901 22.5305 -9.25186 24.5453 3.0284 TIMING: 46575000 CPU: 47694.3, 0.00837409/step Wall: 47694.3, 0.00837409/step, 7.96701 hours remaining, 3851.933594 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: 46575000 1927.8919 10509.4350 6908.3389 91.3263 -67408.7810 -726.3668 0.0000 0.0000 22055.2463 -26642.9092 311.6738 -48698.1556 -26476.8478 311.7424 -174.0868 -144.3354 311122.0756 3.7771 3.9790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46575000 PRESSURE: 46575500 -727.896 -61.7142 -45.2172 -61.7142 2.44313 151.869 -45.2172 151.869 -104.709 GPRESSURE: 46575500 -660.512 -73.0325 -149.006 248.613 -5.84812 149.632 -28.3998 392.947 -118.441 PRESSAVG: 46575500 53.2007 56.09 -47.0257 56.09 -72.8829 4.98613 -47.0257 4.98613 -20.555 GPRESSAVG: 46575500 52.9063 56.399 -47.4376 55.2823 -74.5258 4.76838 -48.6593 4.33319 -20.201 TIMING: 46575500 CPU: 47698.4, 0.00832127/step Wall: 47698.4, 0.00832127/step, 7.91561 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46575500 1864.6530 10482.8496 6899.1689 93.2259 -67523.2394 -691.3951 0.0000 0.0000 22107.5377 -26767.1994 312.4128 -48874.7371 -26587.5325 313.1241 -276.7207 -261.6001 310546.2036 -13.4124 -13.9402 PRESSURE: 46576000 445.571 40.7309 9.8471 40.7309 -552.558 244.449 9.8471 244.449 -322.054 GPRESSURE: 46576000 461.52 153.101 -163.49 98.0794 -416.41 241.106 -19.4875 86.302 -394.444 PRESSAVG: 46576000 24.3339 35.8498 -43.8305 35.8498 -35.2253 36.7901 -43.8305 36.7901 -41.3124 GPRESSAVG: 46576000 23.3796 34.9 -43.4573 35.7668 -33.8884 37.6239 -46.3189 37.9411 -44.2019 TIMING: 46576000 CPU: 47702.6, 0.00829831/step Wall: 47702.6, 0.00829831/step, 7.89261 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46576000 1860.8183 10327.8176 6847.8603 87.3579 -67312.8669 -879.0186 0.0000 0.0000 22122.5950 -26945.4364 312.6256 -49068.0315 -26774.4234 311.3157 -143.0135 -116.4445 311138.0746 -17.4013 -18.2369 LDB: ============= START OF LOAD BALANCING ============== 47707.3 LDB: ============== END OF LOAD BALANCING =============== 47707.3 LDB: =============== DONE WITH MIGRATION ================ 47707.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47707.7 LDB: Largest compute 128 load 0.037603 is 12.7% of average load 0.296820 LDB: Average compute 0.010224 is 3.4% of average load 0.296820 LDB: TIME 47707.7 LOAD: AVG 0.29682 MAX 0.317429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47707.7 LOAD: AVG 0.29682 MAX 0.317429 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47707.7 LOAD: AVG 0.29682 MAX 0.312972 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47707.7 LDB: =============== DONE WITH MIGRATION ================ 47707.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46576500 82.0353 247.435 -65.9485 247.435 79.9584 12.1705 -65.9485 12.1705 -579.006 GPRESSURE: 46576500 238.558 251.94 -134.399 216.227 80.5237 -79.5414 114.959 194.7 -661.283 PRESSAVG: 46576500 64.9859 85.4944 -9.63325 85.4944 -51.6676 14.6754 -9.63325 14.6754 -22.4798 GPRESSAVG: 46576500 64.7718 82.7431 -10.2681 85.2081 -53.7246 13.2768 -8.63926 14.288 -23.2394 TIMING: 46576500 CPU: 47706.8, 0.0083477/step Wall: 47706.8, 0.0083477/step, 7.93843 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46576500 1921.9935 10402.7647 6897.6221 101.3806 -67496.1497 -756.0982 0.0000 0.0000 21984.4238 -26944.0631 310.6730 -48928.4869 -26779.1576 310.4063 -139.0041 -114.0670 310915.4729 -3.0538 -4.0641 PRESSURE: 46577000 122.071 274.328 -257.705 274.328 7.56249 105.991 -257.705 105.991 402.435 GPRESSURE: 46577000 -0.497556 226.042 -137.857 180.257 316.649 207.034 -190.164 148.442 332.303 PRESSAVG: 46577000 -14.0617 37.8652 -115.927 37.8652 -25.134 17.0505 -115.927 17.0505 -33.4368 GPRESSAVG: 46577000 -15.8188 36.8865 -115.461 38.3133 -22.7656 16.7717 -112.138 16.4228 -33.1159 TIMING: 46577000 CPU: 47710.9, 0.00837321/step Wall: 47710.9, 0.00837321/step, 7.96153 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46577000 1818.4619 10428.2017 6917.2274 91.8381 -67689.2182 -673.1296 0.0000 0.0000 21942.5562 -27164.0624 310.0813 -49106.6187 -26985.3013 311.7590 177.3563 216.1514 311520.6942 -24.2109 -23.9001 PRESSURE: 46577500 -42.6929 -9.36025 -39.6898 -9.36025 176.209 -359.317 -39.6898 -359.317 -413.955 GPRESSURE: 46577500 121.106 23.6885 -142.067 -98.7316 181.834 -121.99 -35.9412 -166.946 -540.532 PRESSAVG: 46577500 -62.1249 -28.9537 -38.4447 -28.9537 35.1368 -28.6878 -38.4447 -28.6878 -18.6308 GPRESSAVG: 46577500 -59.6121 -26.9818 -38.2918 -30.947 33.149 -28.0937 -39.2244 -31.0597 -19.0866 TIMING: 46577500 CPU: 47715.1, 0.00837301/step Wall: 47715.1, 0.00837301/step, 7.96018 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46577500 1868.4396 10366.0253 6895.7443 82.2233 -67906.9756 -528.4340 0.0000 0.0000 21855.8285 -27367.1486 308.8557 -49222.9771 -27198.7412 309.5591 -93.4798 -79.1973 312267.3430 -15.2063 -15.1832 LDB: ============= START OF LOAD BALANCING ============== 47720.7 LDB: ============== END OF LOAD BALANCING =============== 47720.7 LDB: =============== DONE WITH MIGRATION ================ 47720.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47721.1 LDB: Largest compute 754 load 0.040380 is 13.6% of average load 0.295939 LDB: Average compute 0.010205 is 3.4% of average load 0.295939 LDB: TIME 47721.1 LOAD: AVG 0.295939 MAX 0.322686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47721.1 LOAD: AVG 0.295939 MAX 0.322686 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47721.1 LOAD: AVG 0.295939 MAX 0.311976 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47721.1 LDB: =============== DONE WITH MIGRATION ================ 47721.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46578000 47.0643 -103.238 205.343 -103.238 284.217 396.852 205.343 396.852 -408.068 GPRESSURE: 46578000 181.445 -41.6327 52.5088 -60.8308 136.443 440.138 -50.125 358.483 -305.358 PRESSAVG: 46578000 -8.76336 12.4398 -13.0818 12.4398 14.3239 -12.837 -13.0818 -12.837 -14.9075 GPRESSAVG: 46578000 -8.87061 11.3823 -14.8933 14.0908 15.8469 -13.0289 -12.1535 -10.4694 -13.5238 TIMING: 46578000 CPU: 47719.3, 0.00842476/step Wall: 47719.3, 0.00842476/step, 8.0082 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46578000 1879.5786 10276.5167 6895.6960 81.9131 -67864.6724 -727.9655 0.0000 0.0000 21827.8216 -27631.1119 308.4600 -49458.9335 -27469.3984 308.1639 -25.5955 4.1768 309715.1211 -3.1156 -2.1825 PRESSURE: 46578500 292.353 -161.833 -585.778 -161.833 -177.591 -614.439 -585.778 -614.439 -538.975 GPRESSURE: 46578500 111.123 -147.305 -421.771 -80.6391 -164.275 -324.613 -397.842 -513.162 -323.913 PRESSAVG: 46578500 -26.5806 3.02921 -48.5621 3.02921 19.1997 -45.3805 -48.5621 -45.3805 -3.88924 GPRESSAVG: 46578500 -25.8354 5.47181 -48.6344 2.89764 19.2453 -45.5439 -46.6375 -43.6255 -4.82335 TIMING: 46578500 CPU: 47723.5, 0.0083839/step Wall: 47723.5, 0.0083839/step, 7.96819 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46578500 1866.0767 10287.4899 6883.0302 91.1875 -67802.8927 -689.1400 0.0000 0.0000 21879.8108 -27484.4376 309.1947 -49364.2484 -27307.9716 308.9185 -141.4044 -125.6881 310327.8369 -3.7567 -3.8045 PRESSURE: 46579000 61.5365 45.3343 -35.2389 45.3343 -429.714 146.86 -35.2389 146.86 303.446 GPRESSURE: 46579000 -1.24817 36.6331 73.9715 100.574 -358.3 154.282 -21.9456 -137.99 285.265 PRESSAVG: 46579000 13.2131 14.6288 -22.5325 14.6288 -65.6699 63.0885 -22.5325 63.0885 8.43625 GPRESSAVG: 46579000 13.6948 12.2906 -23.956 13.6466 -64.6967 63.9219 -23.7254 61.7652 7.25296 TIMING: 46579000 CPU: 47727.7, 0.00837556/step Wall: 47727.7, 0.00837556/step, 7.9591 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46579000 1806.9873 10466.2893 6883.2981 97.6320 -67803.8160 -634.1987 0.0000 0.0000 21756.5925 -27427.2155 307.4534 -49183.8080 -27259.1165 308.9007 -21.5773 -24.7612 309646.4018 -14.6735 -14.5830 PRESSURE: 46579500 297.202 -47.2836 -57.9546 -47.2836 435.78 -176.419 -57.9546 -176.419 213.4 GPRESSURE: 46579500 292.272 37.6243 -150.804 -7.49992 452.537 -32.8837 -39.7523 -501.759 210.03 PRESSAVG: 46579500 50.7605 -82.2115 -15.6358 -82.2115 -38.7536 24.0713 -15.6358 24.0713 9.50457 GPRESSAVG: 46579500 50.3747 -81.9088 -17.3577 -80.8081 -37.7153 25.4741 -15.0962 25.7512 8.82568 TIMING: 46579500 CPU: 47731.9, 0.00835555/step Wall: 47731.9, 0.00835555/step, 7.93893 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46579500 1893.7298 10381.6984 6858.3389 86.3920 -67797.6091 -493.1743 0.0000 0.0000 21958.4769 -27112.1473 310.3063 -49070.6242 -26937.5057 309.8892 315.4610 318.2798 311031.7057 7.1705 7.1617 LDB: ============= START OF LOAD BALANCING ============== 47734.1 LDB: ============== END OF LOAD BALANCING =============== 47734.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47734.1 LDB: ============= START OF LOAD BALANCING ============== 47734.5 LDB: Largest compute 920 load 0.040437 is 13.6% of average load 0.296561 LDB: Average compute 0.010198 is 3.4% of average load 0.296561 LDB: TIME 47734.5 LOAD: AVG 0.296561 MAX 0.320495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47734.5 LOAD: AVG 0.296561 MAX 0.320495 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47734.5 LOAD: AVG 0.296561 MAX 0.312494 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47734.5 LDB: =============== DONE WITH MIGRATION ================ 47734.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46580000 WRITING COORDINATES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46580000 220.846 49.5056 56.9358 49.5056 449.446 -138.149 56.9358 -138.149 470.291 GPRESSURE: 46580000 301.269 188.168 -140.281 248.967 647.473 -167.438 -120.348 2.16585 278.448 PRESSAVG: 46580000 17.7157 37.1816 -54.7499 37.1816 -33.3649 4.83383 -54.7499 4.83383 23.0707 GPRESSAVG: 46580000 19.5576 38.0861 -54.3348 36.8177 -33.3193 5.37407 -54.4102 3.55109 24.288 TIMING: 46580000 CPU: 47736.1, 0.00841051/step Wall: 47736.1, 0.00841051/step, 7.98998 hours remaining, 3851.933594 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: 46580000 1846.1159 10335.9557 6882.7816 85.8866 -67771.3765 -526.8539 0.0000 0.0000 21937.6319 -27209.8587 310.0118 -49147.4906 -27036.4066 310.3708 380.1943 409.0633 311032.2229 2.4739 3.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46580000 PRESSURE: 46580500 -470.798 -124.93 138.311 -124.93 -538.525 58.2153 138.311 58.2153 231.106 GPRESSURE: 46580500 -545.226 -101.898 137.897 -422.872 -421.208 116.274 153.919 64.7921 272.379 PRESSAVG: 46580500 -3.32813 69.062 36.3585 69.062 9.61476 -20.2009 36.3585 -20.2009 -19.3395 GPRESSAVG: 46580500 -2.12578 69.0163 37.2517 67.1249 8.08172 -20.005 36.7062 -21.3582 -20.4344 TIMING: 46580500 CPU: 47740.3, 0.0083709/step Wall: 47740.3, 0.0083709/step, 7.9512 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46580500 1871.7627 10408.4461 6855.3784 94.0670 -67627.0468 -701.7064 0.0000 0.0000 21817.8112 -27281.2878 308.3185 -49099.0989 -27111.1108 309.8746 -259.4058 -231.3516 311896.2973 -4.3510 -4.8262 PRESSURE: 46581000 37.6049 -103.743 -472.789 -103.743 704.185 -381.885 -472.789 -381.885 -695.855 GPRESSURE: 46581000 -138.246 -136.242 -465.122 -36.1948 724.056 -319.349 -407.863 -378.329 -545.5 PRESSAVG: 46581000 -44.4812 -1.96097 22.4576 -1.96097 42.7738 16.0495 22.4576 16.0495 0.74465 GPRESSAVG: 46581000 -45.6462 -2.39896 23.676 -3.62693 43.7217 16.6524 23.5586 18.0008 0.937878 TIMING: 46581000 CPU: 47744.5, 0.0083954/step Wall: 47744.5, 0.0083954/step, 7.9733 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46581000 1902.9525 10320.2312 6883.8793 87.5649 -67879.3207 -421.6207 0.0000 0.0000 22039.1035 -27067.2099 311.4457 -49106.3134 -26878.4760 309.8583 15.3115 13.4368 311181.1609 -0.3209 -0.3289 LDB: ============= START OF LOAD BALANCING ============== 47747.6 LDB: ============== END OF LOAD BALANCING =============== 47747.6 LDB: =============== DONE WITH MIGRATION ================ 47747.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47747.9 LDB: Largest compute 952 load 0.040054 is 13.5% of average load 0.296742 LDB: Average compute 0.010205 is 3.4% of average load 0.296742 LDB: TIME 47747.9 LOAD: AVG 0.296742 MAX 0.326558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47747.9 LOAD: AVG 0.296742 MAX 0.326558 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47747.9 LOAD: AVG 0.296742 MAX 0.31291 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47747.9 LDB: =============== DONE WITH MIGRATION ================ 47747.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46581500 -575.523 56.6159 -93.897 56.6159 49.1993 -139.363 -93.897 -139.363 -118.981 GPRESSURE: 46581500 -520.095 -105.946 11.2754 203.476 4.99135 -107.789 -248.124 -115.421 -73.7432 PRESSAVG: 46581500 -4.57092 62.5221 0.185331 62.5221 -9.71516 5.87607 0.185331 5.87607 -19.9219 GPRESSAVG: 46581500 -3.88859 64.632 -0.197256 64.2415 -9.74232 4.91668 -1.52423 5.48606 -20.3995 TIMING: 46581500 CPU: 47748.7, 0.0084076/step Wall: 47748.7, 0.0084076/step, 7.98372 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46581500 1861.9967 10431.4885 6875.2170 93.9612 -67582.7041 -732.8272 0.0000 0.0000 21989.9925 -27062.8755 310.7517 -49052.8680 -26886.0466 311.2266 -215.1017 -196.2824 311224.2473 -11.4026 -11.3435 PRESSURE: 46582000 187.578 -5.78153 143.795 -5.78153 392.337 96.3556 143.795 96.3556 -246.288 GPRESSURE: 46582000 186.896 -87.3857 193.435 -241.666 386.26 248.49 -29.9382 256.581 -216.954 PRESSAVG: 46582000 -17.2711 32.5054 16.2663 32.5054 -30.5385 -34.1285 16.2663 -34.1285 14.151 GPRESSAVG: 46582000 -16.5578 32.1139 15.9755 31.0228 -29.319 -33.9689 18.4206 -33.7458 12.9027 TIMING: 46582000 CPU: 47752.9, 0.00838012/step Wall: 47752.9, 0.00838012/step, 7.95645 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46582000 1894.0430 10285.6483 6909.0478 90.3071 -67642.2825 -705.4074 0.0000 0.0000 22079.7631 -27088.8807 312.0203 -49168.6438 -26924.7117 309.9402 111.2089 118.7340 310851.7315 -11.2195 -10.9914 PRESSURE: 46582500 -222.053 154.868 -219.183 154.868 160.61 370.326 -219.183 370.326 -116.491 GPRESSURE: 46582500 -117.6 205.763 -278.029 109.517 12.0383 456.849 -202.936 403.71 -76.0417 PRESSAVG: 46582500 -82.6109 1.75127 48.001 1.75127 75.4668 -17.4033 48.001 -17.4033 -12.6789 GPRESSAVG: 46582500 -82.7117 2.31396 46.3801 2.80855 75.1511 -18.138 47.5563 -17.2912 -11.1754 TIMING: 46582500 CPU: 47757.1, 0.008392/step Wall: 47757.1, 0.008392/step, 7.96657 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46582500 1862.0301 10335.2742 6964.8649 78.6236 -67755.5421 -647.6255 0.0000 0.0000 21991.1478 -27171.2270 310.7680 -49162.3748 -26994.8743 310.7502 -59.3111 -60.5345 310540.8351 -6.6077 -6.2453 LDB: ============= START OF LOAD BALANCING ============== 47761 LDB: ============== END OF LOAD BALANCING =============== 47761 LDB: =============== DONE WITH MIGRATION ================ 47761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47761.3 LDB: Largest compute 2937 load 0.040231 is 13.5% of average load 0.297247 LDB: Average compute 0.010256 is 3.5% of average load 0.297247 LDB: TIME 47761.3 LOAD: AVG 0.297247 MAX 0.324413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47761.3 LOAD: AVG 0.297247 MAX 0.324413 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47761.3 LOAD: AVG 0.297247 MAX 0.31319 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47761.3 LDB: =============== DONE WITH MIGRATION ================ 47761.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46583000 115.021 251.879 -102.288 251.879 -72.5254 18.2561 -102.288 18.2561 204.229 GPRESSURE: 46583000 204.468 33.8293 -125.724 66.406 -84.4411 -38.3072 49.6141 78.9373 311.01 PRESSAVG: 46583000 53.2882 47.6963 26.3694 47.6963 49.1151 4.18791 26.3694 4.18791 -29 GPRESSAVG: 46583000 50.7535 47.1029 26.2579 47.9673 48.2246 6.36497 25.5345 5.37238 -27.5384 TIMING: 46583000 CPU: 47761.3, 0.00843557/step Wall: 47761.3, 0.00843557/step, 8.00676 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46583000 1885.8733 10270.8698 6900.1507 86.8646 -67937.0466 -568.9860 0.0000 0.0000 22131.7305 -27230.5437 312.7547 -49362.2741 -27060.7368 310.1850 82.2417 143.6787 310154.2725 24.4678 23.8132 PRESSURE: 46583500 58.1788 32.966 154.689 32.966 -472.017 -63.282 154.689 -63.282 -74.624 GPRESSURE: 46583500 83.8533 -64.1557 120.284 -162.987 -435.731 -187.349 96.533 -67.1051 -150.17 PRESSAVG: 46583500 -22.7029 -1.89434 118.561 -1.89434 37.5448 -28.2517 118.561 -28.2517 -5.69292 GPRESSAVG: 46583500 -22.2315 -3.27995 119.499 -0.00872357 36.8224 -29.7509 118.482 -27.9178 -6.42797 TIMING: 46583500 CPU: 47765.5, 0.00836443/step Wall: 47765.5, 0.00836443/step, 7.93808 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46583500 1927.2788 10381.7250 6911.0124 83.8476 -67616.5740 -765.8630 0.0000 0.0000 21857.7700 -27220.8032 308.8832 -49078.5732 -27046.7683 310.1998 -162.8208 -167.3491 310471.1364 3.0497 2.7210 PRESSURE: 46584000 -515.404 42.8573 361.399 42.8573 36.5707 263.741 361.399 263.741 -196.023 GPRESSURE: 46584000 -526.09 104.859 322.865 127.354 -72.6993 126.499 365.347 172.683 -110.062 PRESSAVG: 46584000 19.1399 49.6562 67.1188 49.6562 15.7009 -16.1761 67.1188 -16.1761 18.4146 GPRESSAVG: 46584000 19.1202 50.0155 67.9685 50.7145 15.2053 -16.057 68.162 -17.7302 17.1582 TIMING: 46584000 CPU: 47769.7, 0.00841303/step Wall: 47769.7, 0.00841303/step, 7.98303 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46584000 1921.9696 10427.3396 6899.3245 92.2077 -67433.5798 -1000.0967 0.0000 0.0000 21967.4024 -27125.4327 310.4325 -49092.8351 -26957.8310 310.3845 -224.9520 -236.2837 310744.1661 17.7518 17.1612 LDB: ============= START OF LOAD BALANCING ============== 47774.4 LDB: ============== END OF LOAD BALANCING =============== 47774.4 LDB: =============== DONE WITH MIGRATION ================ 47774.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47774.8 LDB: Largest compute 2937 load 0.040019 is 13.5% of average load 0.296539 LDB: Average compute 0.010216 is 3.4% of average load 0.296539 LDB: TIME 47774.8 LOAD: AVG 0.296539 MAX 0.322703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47774.8 LOAD: AVG 0.296539 MAX 0.322703 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47774.8 LOAD: AVG 0.296539 MAX 0.312122 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47774.8 LDB: =============== DONE WITH MIGRATION ================ 47774.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46584500 -523.792 -375.651 -258.144 -375.651 -355.338 -123.139 -258.144 -123.139 -69.4009 GPRESSURE: 46584500 -401.019 -262.961 -316.949 -320.118 -185.904 -124.823 132.998 -67.543 -225.114 PRESSAVG: 46584500 -47.6872 -4.00299 30.2125 -4.00299 20.6711 49.7529 30.2125 49.7529 0.00498571 GPRESSAVG: 46584500 -48.0604 -4.95681 29.2489 -4.79688 21.872 50.1609 32.0783 50.68 -2.21115 TIMING: 46584500 CPU: 47773.9, 0.00838773/step Wall: 47773.9, 0.00838773/step, 7.95786 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46584500 1892.8787 10446.9520 6924.0247 83.7618 -67966.4890 -587.9158 0.0000 0.0000 21871.8644 -27334.9230 309.0824 -49206.7874 -27159.7333 310.7169 -316.1768 -270.6788 310284.4701 -9.0037 -9.4665 WRITING COORDINATES TO DCD FILE AT STEP 46585000 WRITING COORDINATES TO RESTART FILE AT STEP 46585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46585000 82.8057 152.783 235.422 152.783 -11.5932 -14.676 235.422 -14.676 -47.8708 GPRESSURE: 46585000 158.915 -31.4826 182.583 255.875 -17.9247 -111.881 -94.4853 -348.799 35.9329 PRESSAVG: 46585000 7.86551 11.4611 -58.207 11.4611 17.3234 35.049 -58.207 35.049 14.4461 GPRESSAVG: 46585000 7.18766 12.293 -56.4775 9.9576 16.7291 36.1628 -58.2704 36.0523 16.0388 TIMING: 46585000 CPU: 47778.1, 0.00846972/step Wall: 47778.1, 0.00846972/step, 8.03447 hours remaining, 3851.933594 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: 46585000 1923.6485 10397.7463 6941.3602 76.3591 -67893.1596 -497.7743 0.0000 0.0000 21787.7752 -27264.0445 307.8941 -49051.8198 -27092.3692 310.3727 7.7806 58.9743 311159.4909 13.2117 13.3185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46585000 PRESSURE: 46585500 -288.19 -29.157 444.505 -29.157 -156.361 -114.239 444.505 -114.239 -87.3606 GPRESSURE: 46585500 -299.263 68.7817 560.991 -254.088 -125.028 -3.16067 423.809 213.861 -52.4389 PRESSAVG: 46585500 -19.3361 -22.5442 34.7115 -22.5442 63.3143 6.94358 34.7115 6.94358 4.79479 GPRESSAVG: 46585500 -18.7927 -22.2348 32.8809 -21.8075 61.6085 7.55857 36.7339 7.32916 4.6112 TIMING: 46585500 CPU: 47782.3, 0.00839481/step Wall: 47782.3, 0.00839481/step, 7.96224 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46585500 1861.4901 10428.5706 6877.5070 82.9385 -67711.8135 -772.3918 0.0000 0.0000 21822.4315 -27411.2676 308.3838 -49233.6991 -27248.5657 309.8779 -177.3038 -158.9099 309692.7215 16.2577 15.8090 LDB: ============= START OF LOAD BALANCING ============== 47787.9 LDB: ============== END OF LOAD BALANCING =============== 47787.9 LDB: =============== DONE WITH MIGRATION ================ 47787.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47788.2 LDB: Largest compute 754 load 0.038284 is 12.9% of average load 0.297285 LDB: Average compute 0.010232 is 3.4% of average load 0.297285 LDB: TIME 47788.2 LOAD: AVG 0.297285 MAX 0.325783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47788.2 LOAD: AVG 0.297285 MAX 0.325783 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47788.2 LOAD: AVG 0.297285 MAX 0.313315 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47788.2 LDB: =============== DONE WITH MIGRATION ================ 47788.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46586000 -233.188 189.199 39.5261 189.199 -448.329 103.296 39.5261 103.296 -252.813 GPRESSURE: 46586000 -229.775 403.42 95.2933 96.6339 -309.326 137.771 136.099 183.454 -295.439 PRESSAVG: 46586000 1.90777 5.85523 14.7392 5.85523 -13.2414 -62.5588 14.7392 -62.5588 19.5254 GPRESSAVG: 46586000 1.98034 8.18561 15.6222 4.59558 -11.9695 -62.5867 13.2311 -63.5575 21.2153 TIMING: 46586000 CPU: 47786.5, 0.00838949/step Wall: 47786.5, 0.00838949/step, 7.95603 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46586000 1861.2829 10364.0525 6934.5275 74.4973 -67766.2855 -574.3178 0.0000 0.0000 21913.7659 -27192.4773 309.6745 -49106.2432 -27014.9474 309.8647 -311.4433 -278.1801 310151.2964 2.7306 3.7420 PRESSURE: 46586500 -2.07686 577.533 36.484 577.533 344.116 -222.217 36.484 -222.217 -250.039 GPRESSURE: 46586500 12.1649 635.814 -131.829 688.086 279.942 -82.6177 130.462 -492.266 -160.151 PRESSAVG: 46586500 12.5699 46.6673 57.8785 46.6673 16.8342 -62.4742 57.8785 -62.4742 39.2346 GPRESSAVG: 46586500 11.869 45.7703 56.6573 49.4461 19.0796 -60.8266 58.6134 -66.6843 37.8916 TIMING: 46586500 CPU: 47790.7, 0.00831362/step Wall: 47790.7, 0.00831362/step, 7.88293 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46586500 1875.8136 10407.6158 6899.4837 82.2161 -67828.9171 -537.2088 0.0000 0.0000 21945.0458 -27155.9508 310.1165 -49100.9966 -26986.2734 310.8709 30.6667 43.9853 310851.3538 22.8796 22.9467 PRESSURE: 46587000 694.135 -25.7885 130.881 -25.7885 299.029 195.632 130.881 195.632 793.152 GPRESSURE: 46587000 860.598 -62.4532 21.3622 11.4963 350.377 140.848 221.278 134.604 611.569 PRESSAVG: 46587000 -18.0876 52.4948 30.0527 52.4948 -13.893 -23.0931 30.0527 -23.0931 -17.7588 GPRESSAVG: 46587000 -18.2299 53.3474 27.5555 49.0149 -15.9028 -21.378 30.872 -22.341 -19.1058 TIMING: 46587000 CPU: 47794.8, 0.00835819/step Wall: 47794.8, 0.00835819/step, 7.92403 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46587000 1783.3199 10411.9309 6908.1009 78.0318 -67790.5652 -509.5284 0.0000 0.0000 22055.9186 -27062.7914 311.6833 -49118.7100 -26880.7440 310.3165 595.4384 607.5145 311103.3476 -16.5798 -17.7462 PRESSURE: 46587500 161.038 167.124 139.259 167.124 494.084 86.2345 139.259 86.2345 431.344 GPRESSURE: 46587500 357.876 98.2785 60.1434 -0.889722 409.707 0.453342 63.9377 75.2971 386.192 PRESSAVG: 46587500 54.6899 55.5768 70.8968 55.5768 -74.0125 -32.4561 70.8968 -32.4561 -39.1263 GPRESSAVG: 46587500 53.8872 53.8351 71.7666 55.9859 -74.3045 -32.4784 71.0338 -31.9876 -37.6043 TIMING: 46587500 CPU: 47799, 0.00832016/step Wall: 47799, 0.00832016/step, 7.88682 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46587500 1852.4181 10450.0258 6910.4460 67.4824 -67576.2778 -726.9257 0.0000 0.0000 22042.0273 -26980.8038 311.4870 -49022.8311 -26813.0641 311.3474 362.1555 384.5915 309948.7303 -19.4830 -19.3405 LDB: ============= START OF LOAD BALANCING ============== 47801.2 LDB: ============== END OF LOAD BALANCING =============== 47801.2 LDB: =============== DONE WITH MIGRATION ================ 47801.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47801.6 LDB: Largest compute 2937 load 0.039695 is 13.3% of average load 0.297726 LDB: Average compute 0.010249 is 3.4% of average load 0.297726 LDB: TIME 47801.6 LOAD: AVG 0.297726 MAX 0.323735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47801.6 LOAD: AVG 0.297726 MAX 0.323735 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47801.6 LOAD: AVG 0.297726 MAX 0.313742 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47801.6 LDB: =============== DONE WITH MIGRATION ================ 47801.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46588000 -251.462 -76.1742 241.47 -76.1742 -199.805 -444.924 241.47 -444.924 131.771 GPRESSURE: 46588000 -106.765 -130.526 289.638 -86.7595 -160.398 -520.224 43.9973 -535.196 37.1606 PRESSAVG: 46588000 71.4257 1.45588 61.0679 1.45588 -70.0386 -2.95672 61.0679 -2.95672 -7.07105 GPRESSAVG: 46588000 70.9719 4.12187 62.5029 1.32148 -69.9727 -3.10709 61.3581 -4.25068 -6.51878 TIMING: 46588000 CPU: 47803.2, 0.00843564/step Wall: 47803.2, 0.00843564/step, 7.99511 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46588000 1888.9208 10310.6873 6881.9870 79.1521 -67599.7906 -803.1781 0.0000 0.0000 21906.4925 -27335.7289 309.5717 -49242.2214 -27154.8166 310.7980 -106.4987 -76.6673 310531.1568 -1.8947 -1.8399 PRESSURE: 46588500 -68.1532 289.666 -148.438 289.666 -98.123 94.7733 -148.438 94.7733 -292.32 GPRESSURE: 46588500 -51.3709 278.108 -145.278 271.214 -78.1392 140.641 -312.057 104.82 -305.099 PRESSAVG: 46588500 31.4633 40.3026 -25.2276 40.3026 -14.8734 -28.9355 -25.2276 -28.9355 17.0261 GPRESSAVG: 46588500 31.9198 40.9168 -23.7944 41.0895 -14.9705 -28.5165 -26.9904 -28.5532 16.8841 TIMING: 46588500 CPU: 47807.4, 0.00838071/step Wall: 47807.4, 0.00838071/step, 7.94189 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46588500 1898.5562 10346.0785 6841.8360 75.1945 -67555.6892 -756.1165 0.0000 0.0000 21790.7874 -27359.3531 307.9366 -49150.1406 -27181.0907 309.5621 -152.8655 -144.8696 310494.3449 11.2054 11.2778 PRESSURE: 46589000 -214.741 -310.787 327.825 -310.787 115.25 14.53 327.825 14.53 -15.6908 GPRESSURE: 46589000 -137.886 -321.191 483.761 -185.099 98.0588 41.4127 402.316 -58.3283 -84.6725 PRESSAVG: 46589000 2.69776 52.0458 -18.0582 52.0458 -66.3514 -51.3725 -18.0582 -51.3725 -7.99644 GPRESSAVG: 46589000 2.42405 51.7687 -15.2774 54.1058 -66.2806 -50.8481 -18.1645 -51.4358 -9.08375 TIMING: 46589000 CPU: 47811.6, 0.00843398/step Wall: 47811.6, 0.00843398/step, 7.9912 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46589000 1879.0137 10417.8568 6857.9466 72.6504 -67802.4791 -791.6057 0.0000 0.0000 22119.7413 -27246.8759 312.5852 -49366.6172 -27070.6403 310.1887 -38.3940 -41.4997 309697.3222 -23.8834 -24.3134 LDB: ============= START OF LOAD BALANCING ============== 47814.7 LDB: ============== END OF LOAD BALANCING =============== 47814.7 LDB: =============== DONE WITH MIGRATION ================ 47814.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47815 LDB: Largest compute 2937 load 0.040929 is 13.8% of average load 0.296322 LDB: Average compute 0.010223 is 3.5% of average load 0.296322 LDB: TIME 47815 LOAD: AVG 0.296322 MAX 0.320698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47815 LOAD: AVG 0.296322 MAX 0.320698 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47815.1 LOAD: AVG 0.296322 MAX 0.312336 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47815.1 LDB: =============== DONE WITH MIGRATION ================ 47815.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46589500 233.891 197.528 -349.74 197.528 -294.775 -322.433 -349.74 -322.433 -123.277 GPRESSURE: 46589500 270.652 169.672 -337.632 68.0609 -221.78 -297.528 -479.615 -313.925 -154.84 PRESSAVG: 46589500 24.2308 41.4281 -70.1225 41.4281 9.99149 41.3463 -70.1225 41.3463 -30.839 GPRESSAVG: 46589500 23.8414 43.5565 -70.4277 38.0504 11.4403 40.4245 -68.9946 43.2068 -29.6258 TIMING: 46589500 CPU: 47815.8, 0.00841986/step Wall: 47815.8, 0.00841986/step, 7.97665 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46589500 1872.9439 10309.5645 6912.1649 81.2346 -68029.4306 -528.6251 0.0000 0.0000 21933.9950 -27448.1528 309.9604 -49382.1478 -27276.7207 309.5249 -61.3870 -35.3228 310699.2520 1.1277 1.8853 WRITING COORDINATES TO DCD FILE AT STEP 46590000 WRITING COORDINATES TO RESTART FILE AT STEP 46590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46590000 312.926 -165.35 232.943 -165.35 171.89 -283.397 232.943 -283.397 -238.839 GPRESSURE: 46590000 213.919 -124.323 122.418 -111.106 260.392 -280.434 347.021 -259.136 -161.183 PRESSAVG: 46590000 2.29842 69.0828 -38.8519 69.0828 -46.8489 -43.7511 -38.8519 -43.7511 19.5418 GPRESSAVG: 46590000 0.505 67.8796 -39.217 69.0999 -44.982 -41.3852 -38.943 -43.9535 19.2715 TIMING: 46590000 CPU: 47820.3, 0.00887524/step Wall: 47820.3, 0.00887524/step, 8.40683 hours remaining, 3851.933594 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: 46590000 1819.6223 10424.1910 6885.1611 85.2531 -67779.2557 -642.5627 0.0000 0.0000 21921.8394 -27285.7516 309.7886 -49207.5910 -27120.4621 309.2318 81.9921 104.3759 310961.6965 -8.3362 -8.4018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46590000 PRESSURE: 46590500 -460.81 46.3198 -16.2455 46.3198 -539.234 593.844 -16.2455 593.844 118.843 GPRESSURE: 46590500 -502.809 -126.929 -111.118 125.206 -577.456 410.925 24.8008 469.663 201.415 PRESSAVG: 46590500 10.4719 59.5563 4.34376 59.5563 -23.1036 16.75 4.34376 16.75 -26.4391 GPRESSAVG: 46590500 12.3775 60.8858 5.40938 58.6804 -25.8713 14.7794 4.78769 16.5041 -25.4445 TIMING: 46590500 CPU: 47824.5, 0.0084551/step Wall: 47824.5, 0.00845509/step, 8.00768 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46590500 1832.8706 10408.1287 6987.5319 79.2461 -67690.4545 -650.7772 0.0000 0.0000 21870.9442 -27162.5101 309.0694 -49033.4543 -26995.1691 310.0619 -293.7336 -292.9500 311999.7023 -13.0236 -12.9794 LDB: ============= START OF LOAD BALANCING ============== 47828.4 LDB: ============== END OF LOAD BALANCING =============== 47828.4 LDB: =============== DONE WITH MIGRATION ================ 47828.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47828.8 LDB: Largest compute 2936 load 0.039467 is 13.3% of average load 0.296267 LDB: Average compute 0.010213 is 3.4% of average load 0.296267 LDB: TIME 47828.8 LOAD: AVG 0.296267 MAX 0.318693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47828.8 LOAD: AVG 0.296267 MAX 0.318693 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47828.8 LOAD: AVG 0.296267 MAX 0.312496 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47828.8 LDB: =============== DONE WITH MIGRATION ================ 47828.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46591000 -535.689 139.405 75.4314 139.405 78.3223 57.6921 75.4314 57.6921 248.176 GPRESSURE: 46591000 -421.693 107.73 121.438 -62.5606 92.9533 89.5423 62.1372 202.272 193.79 PRESSAVG: 46591000 -24.2407 52.8153 6.57071 52.8153 14.8857 -17.4303 6.57071 -17.4303 -2.84134 GPRESSAVG: 46591000 -22.8751 51.641 7.7636 54.0151 14.3733 -15.457 4.62097 -18.2055 -3.70786 TIMING: 46591000 CPU: 47828.7, 0.00844874/step Wall: 47828.7, 0.00844874/step, 8.00049 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46591000 1915.7899 10427.8400 6913.2646 84.1391 -67819.3213 -636.7477 0.0000 0.0000 21990.7653 -27124.2701 310.7626 -49115.0355 -26961.8401 309.9569 -69.7301 -44.9832 310517.1404 -4.0655 -4.0699 PRESSURE: 46591500 495.594 -261.501 298.328 -261.501 283.125 165.275 298.328 165.275 -486.588 GPRESSURE: 46591500 492.585 -241.946 200.008 -292.638 285.864 137.674 351.01 -61.2611 -391.79 PRESSAVG: 46591500 58.3267 26.2114 16.9338 26.2114 -0.52455 -43.2274 16.9338 -43.2274 -12.949 GPRESSAVG: 46591500 57.4217 24.9386 15.9283 26.045 -1.14468 -45.4612 18.8228 -43.3701 -14.0328 TIMING: 46591500 CPU: 47833, 0.00844009/step Wall: 47833, 0.00844009/step, 7.99113 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46591500 1887.3723 10337.6584 6940.6240 86.9855 -67826.9497 -516.4220 0.0000 0.0000 21955.8893 -27134.8421 310.2698 -49090.7314 -26962.2335 309.6765 97.3766 128.8866 310322.0310 14.9511 14.0814 PRESSURE: 46592000 140.897 22.4848 174.038 22.4848 171.484 -394.572 174.038 -394.572 -167.767 GPRESSURE: 46592000 183.51 46.8528 217.107 -19.6484 108.524 -492.686 78.315 -393.455 -202.232 PRESSAVG: 46592000 39.6384 28.237 2.55995 28.237 -28.5507 -72.3539 2.55995 -72.3539 18.9035 GPRESSAVG: 46592000 38.9842 28.234 1.21597 29.3423 -28.0742 -72.1454 4.48037 -72.8502 19.0496 TIMING: 46592000 CPU: 47837.2, 0.00855304/step Wall: 47837.2, 0.00855304/step, 8.09688 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46592000 1872.6805 10469.5681 6890.3667 81.1993 -67681.1057 -653.7170 0.0000 0.0000 21995.0369 -27025.9712 310.8230 -49021.0082 -26849.6605 310.8989 48.2047 29.9338 311408.2289 9.9971 9.9866 LDB: ============= START OF LOAD BALANCING ============== 47842 LDB: ============== END OF LOAD BALANCING =============== 47842 LDB: =============== DONE WITH MIGRATION ================ 47842 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47842.4 LDB: Largest compute 138 load 0.037562 is 12.7% of average load 0.295623 LDB: Average compute 0.010183 is 3.4% of average load 0.295623 LDB: TIME 47842.4 LOAD: AVG 0.295623 MAX 0.32387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47842.4 LOAD: AVG 0.295623 MAX 0.32387 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47842.4 LOAD: AVG 0.295623 MAX 0.31167 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47842.4 LDB: =============== DONE WITH MIGRATION ================ 47842.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46592500 166.072 170.705 108.078 170.705 243.82 23.4589 108.078 23.4589 -103.514 GPRESSURE: 46592500 416.801 147.779 -54.5474 25.48 92.9653 -40.1038 97.7014 -8.15406 -94.793 PRESSAVG: 46592500 13.5317 24.815 69.3607 24.815 -32.8076 -55.0932 69.3607 -55.0932 -14.0925 GPRESSAVG: 46592500 13.8478 23.7351 70.6845 24.0055 -34.5901 -55.8865 67.7885 -55.0561 -13.584 TIMING: 46592500 CPU: 47841.5, 0.00856199/step Wall: 47841.5, 0.00856199/step, 8.10417 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46592500 1797.8234 10305.8553 6908.0018 80.9718 -67949.3581 -496.3594 0.0000 0.0000 21930.7712 -27422.2940 309.9148 -49353.0652 -27253.6879 309.3509 102.1257 138.3244 311873.2109 -11.1228 -11.4421 PRESSURE: 46593000 -292.531 2.36569 -222.13 2.36569 -649.879 -140.419 -222.13 -140.419 -179.878 GPRESSURE: 46593000 -279.332 106.675 -298.887 -50.4529 -469.696 -292.845 -298.015 -123.501 -267.898 PRESSAVG: 46593000 2.1994 54.2876 2.54368 54.2876 20.1935 -25.8983 2.54368 -25.8983 -2.19391 GPRESSAVG: 46593000 1.80759 54.9485 4.35864 51.5552 18.1803 -26.3096 2.33927 -25.1877 -1.86379 TIMING: 46593000 CPU: 47845.7, 0.00835769/step Wall: 47845.7, 0.00835769/step, 7.90963 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46593000 1862.7678 10314.7367 6843.1840 83.9042 -67624.7800 -677.2723 0.0000 0.0000 22123.7137 -27073.7459 312.6414 -49197.4596 -26899.7146 310.0164 -374.0961 -338.9752 312410.4723 6.7330 6.0414 PRESSURE: 46593500 107.252 -126.096 -113.446 -126.096 -325.901 -113.893 -113.446 -113.893 -461.379 GPRESSURE: 46593500 86.6102 -163.106 6.49493 -35.8821 -263.365 -215.429 -67.1986 -10.0075 -377.875 PRESSAVG: 46593500 2.45194 66.499 68.9924 66.499 -10.0236 34.1251 68.9924 34.1251 13.1505 GPRESSAVG: 46593500 3.73989 63.3742 67.1275 70.9821 -8.25336 36.4835 70.3085 34.3947 12.3825 TIMING: 46593500 CPU: 47849.9, 0.00835726/step Wall: 47849.9, 0.00835726/step, 7.90806 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46593500 1860.8160 10305.2115 6867.8797 79.5279 -67628.9112 -596.4524 0.0000 0.0000 22014.1512 -27097.7772 311.0931 -49111.9285 -26914.7170 310.4989 -226.6763 -184.8767 313174.5859 1.8596 2.6230 LDB: ============= START OF LOAD BALANCING ============== 47855.5 LDB: ============== END OF LOAD BALANCING =============== 47855.5 LDB: =============== DONE WITH MIGRATION ================ 47855.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47855.8 LDB: Largest compute 94 load 0.038291 is 12.9% of average load 0.295956 LDB: Average compute 0.010188 is 3.4% of average load 0.295956 LDB: TIME 47855.8 LOAD: AVG 0.295956 MAX 0.321034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47855.8 LOAD: AVG 0.295956 MAX 0.321034 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47855.8 LOAD: AVG 0.295956 MAX 0.312184 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47855.8 LDB: =============== DONE WITH MIGRATION ================ 47855.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46594000 -1039.99 91.3184 46.8129 91.3184 -544.483 -131.553 46.8129 -131.553 -698.37 GPRESSURE: 46594000 -982.272 243.037 25.7601 -16.3394 -556.164 -131.003 -110.802 -240.828 -641.944 PRESSAVG: 46594000 -46.726 71.2715 28.7814 71.2715 18.2058 23.6102 28.7814 23.6102 -22.603 GPRESSAVG: 46594000 -44.4216 73.2925 30.5427 71.5061 17.8928 22.9457 29.2791 22.6945 -21.6581 TIMING: 46594000 CPU: 47854.1, 0.00841779/step Wall: 47854.1, 0.00841779/step, 7.96417 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46594000 1844.3432 10343.5226 6874.5061 83.9716 -67599.8246 -641.8806 0.0000 0.0000 21833.3555 -27262.0061 308.5382 -49095.3617 -27093.4246 309.5682 -760.9477 -726.7935 312526.1782 -17.0411 -16.0623 PRESSURE: 46594500 38.2337 252.809 -100.572 252.809 -161.567 176.769 -100.572 176.769 1029.5 GPRESSURE: 46594500 94.0038 355.537 -244.453 208.839 -27.7309 106.738 52.9961 29.5047 931.887 PRESSAVG: 46594500 -31.5961 15.286 -19.3142 15.286 13.1484 15.8206 -19.3142 15.8206 -0.550285 GPRESSAVG: 46594500 -32.2457 17.1195 -19.7402 15.9182 13.9459 17.5489 -18.8269 17.9412 0.421162 TIMING: 46594500 CPU: 47858.3, 0.00840755/step Wall: 47858.3, 0.00840755/step, 7.95331 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46594500 1903.5337 10332.1912 6934.4355 68.0800 -67815.0106 -529.4344 0.0000 0.0000 21650.8303 -27455.3743 305.9588 -49106.2045 -27289.9311 308.4329 302.0543 332.7198 312534.7763 -6.3326 -5.9596 WRITING COORDINATES TO DCD FILE AT STEP 46595000 WRITING COORDINATES TO RESTART FILE AT STEP 46595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46595000 534.616 -174.63 -172.982 -174.63 -389.401 -183.693 -172.982 -183.693 -139.221 GPRESSURE: 46595000 443.056 -93.7354 -56.7721 -130.468 -368.154 -101.41 -67.6885 -397.498 7.22891 PRESSAVG: 46595000 30.3733 17.7579 2.59837 17.7579 -13.8961 26.935 2.59837 26.935 -7.05787 GPRESSAVG: 46595000 29.9014 14.3972 0.147783 18.859 -14.4099 26.8239 2.25222 27.5143 -8.77364 TIMING: 46595000 CPU: 47862.5, 0.00843115/step Wall: 47862.5, 0.00843115/step, 7.97446 hours remaining, 3851.933594 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: 46595000 1889.3686 10241.0610 6852.0985 81.1396 -67964.5512 -583.8284 0.0000 0.0000 21845.6741 -27639.0378 308.7123 -49484.7119 -27475.7814 308.4566 1.9982 27.3770 310827.7938 3.1397 2.2393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46595000 PRESSURE: 46595500 133.535 -187.837 141 -187.837 -329.171 106.764 141 106.764 -48.1942 GPRESSURE: 46595500 170.074 -74.166 -8.88252 -178.29 -259.691 81.9625 207.032 6.01472 -34.0867 PRESSAVG: 46595500 19.0716 -5.84763 13.8653 -5.84763 -44.2891 -18.7367 13.8653 -18.7367 -23.5763 GPRESSAVG: 46595500 19.2203 -4.46736 13.7783 -6.36008 -45.1783 -18.1793 13.7234 -21.5044 -23.5958 TIMING: 46595500 CPU: 47866.8, 0.00850964/step Wall: 47866.8, 0.00850964/step, 8.04752 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46595500 1797.0437 10451.8828 6923.7019 92.1755 -67737.5697 -576.1777 0.0000 0.0000 21780.5581 -27268.3854 307.7921 -49048.9435 -27102.8515 308.1004 -81.2766 -41.2348 311231.2066 -16.2646 -16.5179 LDB: ============= START OF LOAD BALANCING ============== 47869 LDB: ============== END OF LOAD BALANCING =============== 47869 LDB: =============== DONE WITH MIGRATION ================ 47869 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47869.3 LDB: Largest compute 754 load 0.038994 is 13.1% of average load 0.296532 LDB: Average compute 0.010186 is 3.4% of average load 0.296532 LDB: TIME 47869.3 LOAD: AVG 0.296532 MAX 0.327307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47869.3 LOAD: AVG 0.296532 MAX 0.327307 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47869.3 LOAD: AVG 0.296532 MAX 0.312361 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47869.3 LDB: =============== DONE WITH MIGRATION ================ 47869.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46596000 528.15 -356.111 131.791 -356.111 -286.387 56.5142 131.791 56.5142 -16.3701 GPRESSURE: 46596000 314.258 -243.079 334.276 -256.446 -16.2233 250.912 -40.1956 -2.83611 -40.0211 PRESSAVG: 46596000 23.1705 9.99222 -21.1121 9.99222 1.85844 5.22353 -21.1121 5.22353 4.43212 GPRESSAVG: 46596000 22.9019 12.594 -19.4875 9.19061 2.25875 6.69058 -21.6938 5.69941 5.7016 TIMING: 46596000 CPU: 47871, 0.0084519/step Wall: 47871, 0.0084519/step, 7.99174 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46596000 1832.3165 10307.4995 6986.6118 89.9839 -67481.8500 -615.5897 0.0000 0.0000 21912.6423 -26968.3857 309.6586 -48881.0280 -26795.5098 309.9538 75.1308 86.0045 312636.6144 9.8204 10.2874 PRESSURE: 46596500 -354.559 -0.524288 50.3433 -0.524288 -844.105 -233.838 50.3433 -233.838 -139.444 GPRESSURE: 46596500 -351.428 54.0179 242.974 63.8232 -590.883 -10.9576 121.124 -247.991 -263.674 PRESSAVG: 46596500 17.3437 -14.7319 2.92327 -14.7319 -57.7019 -2.15281 2.92327 -2.15281 -7.77462 GPRESSAVG: 46596500 18.5375 -15.9658 1.99375 -14.89 -56.3425 -1.4006 1.66706 -2.51981 -7.99623 TIMING: 46596500 CPU: 47875.2, 0.00839014/step Wall: 47875.2, 0.00839014/step, 7.93218 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46596500 1913.6028 10397.0480 6931.2474 82.9935 -67679.5453 -524.3808 0.0000 0.0000 22072.5800 -26806.4545 311.9188 -48879.0345 -26630.5038 311.1524 -446.0361 -401.9952 313863.3830 -16.0443 -15.2671 PRESSURE: 46597000 245.774 173.304 -380.543 173.304 561.1 -2.41235 -380.543 -2.41235 69.4048 GPRESSURE: 46597000 201.937 87.2064 -391.989 430.76 354.579 -32.0252 -113.08 22.3306 283.965 PRESSAVG: 46597000 -12.5959 -31.7608 19.5491 -31.7608 1.43679 38.0076 19.5491 38.0076 7.39354 GPRESSAVG: 46597000 -12.357 -28.883 19.6268 -30.2852 0.539368 38.496 21.5941 37.3569 7.35618 TIMING: 46597000 CPU: 47879.4, 0.00844837/step Wall: 47879.4, 0.00844837/step, 7.98605 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46597000 1855.9743 10381.8309 6935.8599 89.8949 -67802.6142 -541.0148 0.0000 0.0000 22128.4659 -26951.6030 312.7085 -49080.0690 -26782.0953 311.9012 292.0930 280.1603 311962.8049 -1.2552 -1.4872 LDB: ============= START OF LOAD BALANCING ============== 47882.5 LDB: ============== END OF LOAD BALANCING =============== 47882.5 LDB: =============== DONE WITH MIGRATION ================ 47882.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47882.8 LDB: Largest compute 754 load 0.039815 is 13.4% of average load 0.296082 LDB: Average compute 0.010194 is 3.4% of average load 0.296082 LDB: TIME 47882.8 LOAD: AVG 0.296082 MAX 0.320414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47882.8 LOAD: AVG 0.296082 MAX 0.320414 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47882.8 LOAD: AVG 0.296082 MAX 0.312313 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47882.8 LDB: =============== DONE WITH MIGRATION ================ 47882.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46597500 -697.278 170.391 331.958 170.391 -381.24 106.324 331.958 106.324 -281.949 GPRESSURE: 46597500 -709.876 6.42281 400.884 158.906 -252.226 70.9271 363.693 227.123 -328.454 PRESSAVG: 46597500 23.1932 13.5786 -44.8347 13.5786 -35.1932 19.3687 -44.8347 19.3687 13.6849 GPRESSAVG: 46597500 22.9496 12.1632 -44.74 12.2178 -36.7263 18.2071 -43.3093 17.5901 12.8892 TIMING: 46597500 CPU: 47883.6, 0.00836905/step Wall: 47883.6, 0.00836905/step, 7.90992 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46597500 1944.5219 10278.1579 6885.9348 77.4951 -67521.9743 -802.5950 0.0000 0.0000 22014.9505 -27123.5091 311.1044 -49138.4597 -26963.7695 310.9752 -453.4887 -430.1853 312651.9778 0.5617 -0.2958 PRESSURE: 46598000 73.0319 -66.4373 30.4437 -66.4373 184.154 201.508 30.4437 201.508 322.167 GPRESSURE: 46598000 139.139 -146.938 78.6645 -201.038 156.549 230.373 -16.1465 27.937 332.077 PRESSAVG: 46598000 11.4399 13.4657 -7.04174 13.4657 -71.8319 12.0798 -7.04174 12.0798 2.0837 GPRESSAVG: 46598000 12.9118 17.0376 -6.93838 12.6898 -72.1538 9.95539 -6.12919 12.4408 0.890246 TIMING: 46598000 CPU: 47887.7, 0.00830459/step Wall: 47887.7, 0.00830459/step, 7.84784 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46598000 1892.8907 10278.6946 6885.0012 102.9351 -67477.8972 -708.8784 0.0000 0.0000 21978.9219 -27048.3321 310.5952 -49027.2540 -26873.7661 310.6114 193.1177 209.2551 313160.2428 -19.4361 -19.4506 PRESSURE: 46598500 -438.088 285.369 131.376 285.369 -422.909 108.577 131.376 108.577 285.931 GPRESSURE: 46598500 -405.375 218.234 206.529 55.5531 -461.81 147.672 -42.2072 -44.2855 309.214 PRESSAVG: 46598500 12.1887 33.4986 14.0259 33.4986 -54.1271 23.745 14.0259 23.745 -34.4748 GPRESSAVG: 46598500 11.4759 31.643 14.6933 34.2238 -52.8281 25.3556 12.9155 22.2321 -35.5195 TIMING: 46598500 CPU: 47891.9, 0.00834691/step Wall: 47891.9, 0.0083469/step, 7.88666 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46598500 1876.5501 10394.8138 6888.5449 73.0525 -67492.0503 -631.6456 0.0000 0.0000 22101.6618 -26789.0729 312.3297 -48890.7346 -26620.2867 311.7356 -191.6885 -185.9902 312298.5751 -25.4711 -25.6239 LDB: ============= START OF LOAD BALANCING ============== 47895.8 LDB: ============== END OF LOAD BALANCING =============== 47895.8 LDB: =============== DONE WITH MIGRATION ================ 47895.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47896.1 LDB: Largest compute 2937 load 0.038125 is 12.9% of average load 0.296000 LDB: Average compute 0.010162 is 3.4% of average load 0.296000 LDB: TIME 47896.1 LOAD: AVG 0.296 MAX 0.315172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47896.1 LOAD: AVG 0.296 MAX 0.315172 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47896.1 LOAD: AVG 0.296 MAX 0.312174 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47896.1 LDB: =============== DONE WITH MIGRATION ================ 47896.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46599000 -133.229 136.675 27.8359 136.675 -677.539 -173.678 27.8359 -173.678 -335.575 GPRESSURE: 46599000 -241.243 210.308 -39.9979 -12.4992 -639.714 122.214 226.424 -183.795 -205.107 PRESSAVG: 46599000 4.07373 -5.41208 4.67097 -5.41208 -34.2905 18.4008 4.67097 18.4008 24.5701 GPRESSAVG: 46599000 4.3957 -4.72686 3.34071 -4.42591 -32.7717 19.7981 7.1403 17.6166 26.4784 TIMING: 46599000 CPU: 47896.1, 0.00831263/step Wall: 47896.1, 0.00831264/step, 7.85313 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46599000 1874.8720 10312.9813 6892.8681 98.7453 -67433.3455 -606.0788 0.0000 0.0000 21920.1840 -26939.7735 309.7652 -48859.9575 -26771.8406 311.5037 -382.1145 -362.0211 313198.9295 -1.8822 -0.6325 PRESSURE: 46599500 275.487 -304.841 55.3391 -304.841 -501.554 288.177 55.3391 288.177 -154.794 GPRESSURE: 46599500 367.254 -345.499 149.49 17.7617 -522.15 375.62 -55.967 181.467 -108.046 PRESSAVG: 46599500 -32.2066 10.0271 -58.2364 10.0271 -38.6043 79.6376 -58.2364 79.6376 -2.76203 GPRESSAVG: 46599500 -30.9033 10.3818 -57.9186 14.8391 -40.9773 76.1705 -59.2582 81.6519 -0.901724 TIMING: 46599500 CPU: 47900.2, 0.0083217/step Wall: 47900.2, 0.0083217/step, 7.86054 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46599500 1858.9558 10298.9404 6915.6036 82.8462 -67461.1823 -710.8979 0.0000 0.0000 21832.8952 -27182.8391 308.5317 -49015.7342 -27009.7173 309.7855 -126.9539 -87.6471 312486.0755 -24.5243 -24.2608 WRITING COORDINATES TO DCD FILE AT STEP 46600000 WRITING COORDINATES TO RESTART FILE AT STEP 46600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46600000 -630.405 24.3083 304.793 24.3083 -116.561 181.565 304.793 181.565 62.1444 GPRESSURE: 46600000 -486.081 130.112 350.695 -134.411 -195.905 258.122 393.611 292.556 -3.33109 PRESSAVG: 46600000 5.7278 -17.8144 5.46 -17.8144 -20.8094 49.5051 5.46 49.5051 17.2035 GPRESSAVG: 46600000 4.95496 -16.1581 5.36319 -20.0986 -21.1896 50.3365 3.53212 49.8763 17.5425 TIMING: 46600000 CPU: 47904.4, 0.00834839/step Wall: 47904.4, 0.00834839/step, 7.88459 hours remaining, 3851.933594 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: 46600000 1944.5183 10487.5595 6885.2515 89.2660 -67492.4316 -781.7909 0.0000 0.0000 21976.7329 -26890.8943 310.5643 -48867.6272 -26717.9430 311.4965 -228.2739 -228.4391 312837.7541 0.7073 0.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46600000 LDB: ============= START OF LOAD BALANCING ============== 47909.1 LDB: ============== END OF LOAD BALANCING =============== 47909.1 LDB: =============== DONE WITH MIGRATION ================ 47909.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47909.5 LDB: Largest compute 127 load 0.037695 is 12.8% of average load 0.295633 LDB: Average compute 0.010174 is 3.4% of average load 0.295633 LDB: TIME 47909.5 LOAD: AVG 0.295633 MAX 0.325897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47909.5 LOAD: AVG 0.295633 MAX 0.325897 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47909.5 LOAD: AVG 0.295633 MAX 0.31168 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47909.5 LDB: =============== DONE WITH MIGRATION ================ 47909.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46600500 -579.541 -79.8071 192.594 -79.8071 375.888 -457.666 192.594 -457.666 -359.785 GPRESSURE: 46600500 -432.071 237.063 295.677 -128.669 397.374 -444.962 222.883 -276.625 -505.517 PRESSAVG: 46600500 -61.1864 15.9648 26.5138 15.9648 98.755 36.699 26.5138 36.699 -1.44791 GPRESSAVG: 46600500 -63.2109 14.1269 25.9852 18.4734 98.0041 37.0262 28.2774 37.0329 -1.32704 TIMING: 46600500 CPU: 47908.6, 0.00840174/step Wall: 47908.6, 0.00840174/step, 7.93381 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46600500 1896.7484 10454.2612 6920.8998 81.4169 -67739.3958 -496.2458 0.0000 0.0000 22050.9429 -26831.3724 311.6130 -48882.3153 -26653.0914 311.5727 -187.8124 -180.0712 311474.1933 12.0402 11.1554 PRESSURE: 46601000 -238.383 -71.3518 119.704 -71.3518 170.247 -152.954 119.704 -152.954 -8.90283 GPRESSURE: 46601000 -185.319 -74.0226 254.474 -17.2604 260.59 -31.4358 193.869 58.4001 -121.237 PRESSAVG: 46601000 -44.1347 -14.6707 10.5862 -14.6707 -44.4796 10.6975 10.5862 10.6975 -10.4128 GPRESSAVG: 46601000 -44.8083 -14.0839 10.4973 -14.5874 -42.6597 9.88022 9.43415 9.88456 -12.4787 TIMING: 46601000 CPU: 47912.8, 0.00836627/step Wall: 47912.8, 0.00836627/step, 7.89915 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46601000 1853.2900 10485.4953 6885.0133 86.9990 -67844.1944 -514.6546 0.0000 0.0000 21955.0052 -27093.0463 310.2573 -49048.0515 -26921.9795 311.2942 -25.6799 -15.3222 312080.9157 -33.0090 -33.3156 PRESSURE: 46601500 787.758 -100.198 110.459 -100.198 697.888 -422.945 110.459 -422.945 91.187 GPRESSURE: 46601500 793.822 -115.509 91.9703 -98.6647 618.846 -213.609 78.4371 -245.317 168.486 PRESSAVG: 46601500 15.1924 -11.1739 -45.7595 -11.1739 -6.79273 35.1351 -45.7595 35.1351 6.95336 GPRESSAVG: 46601500 15.0784 -9.46868 -45.7448 -11.9212 -7.1146 33.0423 -46.0307 35.1009 7.80421 TIMING: 46601500 CPU: 47916.9, 0.00831254/step Wall: 47916.9, 0.00831254/step, 7.84727 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46601500 1885.5494 10237.7068 6855.3050 75.2404 -68078.0581 -265.9902 0.0000 0.0000 21870.4083 -27419.8384 309.0618 -49290.2466 -27240.9350 308.5062 525.6109 527.0512 310310.4635 5.1177 5.2560 LDB: ============= START OF LOAD BALANCING ============== 47922.5 LDB: ============== END OF LOAD BALANCING =============== 47922.5 LDB: =============== DONE WITH MIGRATION ================ 47922.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47922.9 LDB: Largest compute 2937 load 0.040979 is 13.9% of average load 0.295864 LDB: Average compute 0.010177 is 3.4% of average load 0.295864 LDB: TIME 47922.9 LOAD: AVG 0.295864 MAX 0.318543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47922.9 LOAD: AVG 0.295864 MAX 0.318543 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47922.9 LOAD: AVG 0.295864 MAX 0.312043 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47922.9 LDB: =============== DONE WITH MIGRATION ================ 47922.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46602000 91.2672 -1.20444 -113.093 -1.20444 -753.87 80.6049 -113.093 80.6049 1.12948 GPRESSURE: 46602000 114.863 2.14964 -228.762 0.865777 -698.006 111.6 75.4658 136.517 -41.8635 PRESSAVG: 46602000 21.742 80.1937 -1.9145 80.1937 43.9285 50.2939 -1.9145 50.2939 -0.932007 GPRESSAVG: 46602000 20.6081 80.1937 -3.58459 81.0207 45.3424 50.2349 -1.62559 50.948 0.255364 TIMING: 46602000 CPU: 47921.1, 0.0084014/step Wall: 47921.1, 0.0084014/step, 7.92999 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46602000 1835.4466 10304.7623 6924.9492 86.4245 -67662.0454 -653.0774 0.0000 0.0000 21745.5041 -27418.0361 307.2967 -49163.5402 -27250.9317 308.8369 -220.4913 -208.3355 312543.7878 21.5795 22.0686 PRESSURE: 46602500 196.677 -24.803 -363.785 -24.803 -369.449 -239.118 -363.785 -239.118 313.105 GPRESSURE: 46602500 -82.6358 32.6325 -427.257 -19.5136 -199.49 -20.9715 -302.314 22.1384 409.922 PRESSAVG: 46602500 6.25467 -9.14701 -62.1706 -9.14701 -4.61741 -18.6049 -62.1706 -18.6049 -21.7697 GPRESSAVG: 46602500 6.50145 -10.2903 -62.2325 -9.21004 -4.77442 -19.5931 -62.8232 -19.16 -22.6557 TIMING: 46602500 CPU: 47925.3, 0.00832346/step Wall: 47925.3, 0.00832347/step, 7.85527 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46602500 1750.4190 10381.5879 6917.9554 84.5970 -67867.9757 -545.3348 0.0000 0.0000 21706.2769 -27572.4743 306.7424 -49278.7512 -27413.4331 307.7614 46.7777 42.5984 311127.7569 -6.7108 -6.9762 PRESSURE: 46603000 987.187 -160.584 81.2827 -160.584 -573.783 311.548 81.2827 311.548 33.5876 GPRESSURE: 46603000 760.121 85.2018 200.479 -239.009 -336.425 327.579 31.3677 326.155 59.5697 PRESSAVG: 46603000 -5.39869 18.1165 -30.8238 18.1165 -4.28832 -34.6509 -30.8238 -34.6509 51.9221 GPRESSAVG: 46603000 -5.24913 18.184 -31.3698 21.1664 -2.48458 -35.1699 -32.7586 -35.1761 51.9695 TIMING: 46603000 CPU: 47929.5, 0.00835712/step Wall: 47929.5, 0.00835712/step, 7.88587 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46603000 1816.3835 10420.1887 6892.7858 85.6127 -67589.3518 -722.2540 0.0000 0.0000 22135.7366 -26960.8986 312.8113 -49096.6352 -26790.3397 309.5789 148.9974 161.0886 310709.8513 14.0784 14.7453 PRESSURE: 46603500 27.8874 268.667 209.347 268.667 -400.506 -102.457 209.347 -102.457 228.285 GPRESSURE: 46603500 -56.2727 231.717 170.959 323.466 -248.782 -118.173 141.301 163.258 254.793 PRESSAVG: 46603500 -17.5762 18.4507 -62.8873 18.4507 5.73988 -52.8828 -62.8873 -52.8828 -2.7369 GPRESSAVG: 46603500 -16.4215 18.569 -63.5187 19.453 5.86415 -52.3347 -63.1755 -55.6521 -0.903461 TIMING: 46603500 CPU: 47933.7, 0.00840614/step Wall: 47933.7, 0.00840615/step, 7.93096 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46603500 1851.1364 10312.7371 6910.1489 83.1955 -67997.5622 -511.8470 0.0000 0.0000 21963.6950 -27388.4965 310.3801 -49352.1915 -27205.8092 310.4853 -48.1111 -16.7540 310780.2105 -4.8577 -3.8203 LDB: ============= START OF LOAD BALANCING ============== 47935.9 LDB: ============== END OF LOAD BALANCING =============== 47935.9 LDB: =============== DONE WITH MIGRATION ================ 47935.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47936.2 LDB: Largest compute 520 load 0.036413 is 12.3% of average load 0.296345 LDB: Average compute 0.010187 is 3.4% of average load 0.296345 LDB: TIME 47936.2 LOAD: AVG 0.296345 MAX 0.324654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47936.3 LOAD: AVG 0.296345 MAX 0.324654 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47936.3 LOAD: AVG 0.296345 MAX 0.312514 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47936.3 LDB: =============== DONE WITH MIGRATION ================ 47936.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46604000 -220.631 212.956 98.9076 212.956 -332.797 -34.7203 98.9076 -34.7203 660.857 GPRESSURE: 46604000 -319.454 121.758 93.5587 271.031 -184.066 289.125 73.8207 -13.0935 593.662 PRESSAVG: 46604000 10.641 -3.73351 49.6351 -3.73351 23.2957 17.7839 49.6351 17.7839 9.6659 GPRESSAVG: 46604000 11.8257 -6.46048 49.1604 -2.90894 21.7813 19.5817 48.7613 20.0639 8.91323 TIMING: 46604000 CPU: 47937.9, 0.00835913/step Wall: 47937.9, 0.00835912/step, 7.88544 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46604000 1881.4795 10295.7431 6828.7133 64.0514 -68115.8642 -452.6554 0.0000 0.0000 22032.9013 -27465.6310 311.3581 -49498.5322 -27296.1792 309.2465 35.8096 30.0471 310193.4143 14.5342 14.1734 PRESSURE: 46604500 -21.9917 171.906 134.166 171.906 747.131 -258.262 134.166 -258.262 -159.343 GPRESSURE: 46604500 112.179 101.865 204.016 106.705 613.84 -176.436 166.413 -198.01 -78.2713 PRESSAVG: 46604500 105.541 24.4184 78.6194 24.4184 -47.0606 2.34833 78.6194 2.34833 6.83349 GPRESSAVG: 46604500 103.931 25.4707 81.7258 25.3697 -46.3345 0.995892 81.5049 1.58479 5.70394 TIMING: 46604500 CPU: 47942.1, 0.00839931/step Wall: 47942.1, 0.00839932/step, 7.92219 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46604500 1868.2227 10369.3741 6803.4194 81.8876 -67985.7197 -505.2602 0.0000 0.0000 22058.9713 -27309.1048 311.7265 -49368.0761 -27137.2305 310.9070 188.5988 215.9158 310843.4965 21.7714 21.1001 WRITING COORDINATES TO DCD FILE AT STEP 46605000 WRITING COORDINATES TO RESTART FILE AT STEP 46605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46605000 243.771 194.65 96.578 194.65 105.54 -93.3995 96.578 -93.3995 490.328 GPRESSURE: 46605000 174.572 46.6108 82.2868 159.723 182.331 -13.5235 173.356 157.702 448.877 PRESSAVG: 46605000 -29.2946 38.7865 12.8217 38.7865 0.375288 9.27151 12.8217 9.27151 -9.00868 GPRESSAVG: 46605000 -29.1729 37.2645 11.4474 38.473 0.914395 9.22796 13.0275 12.4805 -7.73476 TIMING: 46605000 CPU: 47946.2, 0.00836118/step Wall: 47946.2, 0.00836118/step, 7.88506 hours remaining, 3851.933594 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: 46605000 1853.5279 10456.3182 6897.4970 93.0475 -67889.4655 -561.8757 0.0000 0.0000 21906.2508 -27244.6998 309.5683 -49150.9507 -27075.4487 310.5727 279.8798 268.5935 310781.9468 -12.6427 -11.9978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46605000 LDB: ============= START OF LOAD BALANCING ============== 47949.3 LDB: ============== END OF LOAD BALANCING =============== 47949.3 LDB: =============== DONE WITH MIGRATION ================ 47949.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47949.7 LDB: Largest compute 128 load 0.042309 is 14.3% of average load 0.296574 LDB: Average compute 0.010200 is 3.4% of average load 0.296574 LDB: TIME 47949.7 LOAD: AVG 0.296574 MAX 0.322938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47949.7 LOAD: AVG 0.296574 MAX 0.322938 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47949.7 LOAD: AVG 0.296574 MAX 0.312458 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47949.7 LDB: =============== DONE WITH MIGRATION ================ 47949.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46605500 -53.2669 -368.447 113.931 -368.447 557.202 99.4886 113.931 99.4886 -634.28 GPRESSURE: 46605500 -26.549 -420.352 18.5589 -404.241 532.098 -85.525 27.065 159.478 -609.98 PRESSAVG: 46605500 5.99602 57.2241 42.0838 57.2241 3.46321 54.7602 42.0838 54.7602 26.7143 GPRESSAVG: 46605500 6.20127 56.3391 41.4305 60.1271 2.53726 54.9715 41.1295 54.3717 25.1893 TIMING: 46605500 CPU: 47950.4, 0.00833314/step Wall: 47950.4, 0.00833314/step, 7.85746 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46605500 1865.5162 10278.2573 6879.2151 83.1919 -67783.2215 -646.8596 0.0000 0.0000 22034.6450 -27289.2557 311.3827 -49323.9007 -27105.9809 310.5002 -43.4482 -34.8104 310705.0749 12.0578 11.3093 PRESSURE: 46606000 392.966 -326.394 -410.418 -326.394 80.7456 -262.574 -410.418 -262.574 254.013 GPRESSURE: 46606000 386.972 -246.711 -448.779 -216.305 104.308 -319.295 -544.241 -374.8 288.629 PRESSAVG: 46606000 37.506 40.5449 37.5279 40.5449 19.3618 40.9636 37.5279 40.9636 19.719 GPRESSAVG: 46606000 35.6013 41.7497 40.5132 39.5032 20.3801 40.9105 36.711 41.9459 20.1373 TIMING: 46606000 CPU: 47954.5, 0.00828187/step Wall: 47954.5, 0.00828187/step, 7.80796 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46606000 1875.4022 10310.1037 6896.6319 73.0990 -67794.9944 -436.9548 0.0000 0.0000 21985.2763 -27091.4361 310.6850 -49076.7124 -26915.6627 311.3619 242.5747 259.9697 310528.7779 25.5289 25.3729 PRESSURE: 46606500 62.0777 -346.009 127.682 -346.009 -304.968 56.0718 127.682 56.0718 -238.62 GPRESSURE: 46606500 10.2178 -307.761 59.8658 -216.364 -279.898 226.555 44.9307 -112.602 -180.892 PRESSAVG: 46606500 -17.4283 70.826 37.0359 70.826 15.047 27.9668 37.0359 27.9668 -17.8879 GPRESSAVG: 46606500 -15.575 71.6256 34.9087 70.2838 13.0203 28.394 37.1183 26.3951 -18.3266 TIMING: 46606500 CPU: 47958.7, 0.008321/step Wall: 47958.7, 0.008321/step, 7.8437 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46606500 1869.2178 10283.1925 6936.3301 79.0492 -67759.2651 -562.7299 0.0000 0.0000 21809.8022 -27344.4032 308.2053 -49154.2053 -27175.7780 310.9504 -160.5036 -150.1907 312416.6873 -6.7564 -6.9604 LDB: ============= START OF LOAD BALANCING ============== 47962.6 LDB: ============== END OF LOAD BALANCING =============== 47962.6 LDB: =============== DONE WITH MIGRATION ================ 47962.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47963 LDB: Largest compute 952 load 0.037147 is 12.5% of average load 0.296289 LDB: Average compute 0.010200 is 3.4% of average load 0.296289 LDB: TIME 47963 LOAD: AVG 0.296289 MAX 0.319716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47963 LOAD: AVG 0.296289 MAX 0.319716 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47963 LOAD: AVG 0.296289 MAX 0.312486 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47963 LDB: =============== DONE WITH MIGRATION ================ 47963 Info: useSync: 1 useProxySync: 0 PRESSURE: 46607000 289.615 17.18 186.134 17.18 -127.04 61.5975 186.134 61.5975 -529.755 GPRESSURE: 46607000 464.681 238.288 181.49 128.774 -148.458 9.19054 182.752 -18.6915 -576.443 PRESSAVG: 46607000 9.66878 40.7607 29.331 40.7607 -26.8608 19.309 29.331 19.309 4.89454 GPRESSAVG: 46607000 9.16266 40.9298 31.8093 42.882 -26.5123 21.0891 29.049 18.4991 4.97491 TIMING: 46607000 CPU: 47962.9, 0.00837313/step Wall: 47962.9, 0.00837313/step, 7.89168 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46607000 1851.1260 10331.5692 6915.6143 93.9274 -67761.4664 -540.2443 0.0000 0.0000 22017.7187 -27091.7550 311.1435 -49109.4738 -26902.5043 310.6609 -122.3933 -86.7401 312484.4158 -4.0991 -4.1249 PRESSURE: 46607500 -536.513 -75.4444 240.69 -75.4444 -390.803 8.87612 240.69 8.87612 -157.716 GPRESSURE: 46607500 -427.864 -38.0636 270.091 213.012 -441.205 6.77419 347.148 28.2886 -146.885 PRESSAVG: 46607500 10.924 11.2651 22.8323 11.2651 -46.2352 -4.2462 22.8323 -4.2462 -4.71144 GPRESSAVG: 46607500 12.6746 10.4889 23.3997 9.55465 -46.7702 -3.83113 22.2785 -1.88582 -4.90596 TIMING: 46607500 CPU: 47967.1, 0.00831915/step Wall: 47967.1, 0.00831915/step, 7.83965 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46607500 1856.5667 10469.1846 6900.8182 93.6244 -67741.2008 -682.0159 0.0000 0.0000 22038.9105 -27064.1124 311.4430 -49103.0228 -26899.6569 311.3407 -361.6770 -338.6517 313268.9839 -13.3409 -13.0005 PRESSURE: 46608000 -636.327 124.317 -207.576 124.317 -317.958 -351.966 -207.576 -351.966 -35.2971 GPRESSURE: 46608000 -598.5 187.408 -230.353 -33.7446 -380.018 -234.569 -109.984 -113.29 75.7838 PRESSAVG: 46608000 23.4082 11.6043 11.3828 11.6043 15.0535 -36.2063 11.3828 -36.2063 11.2221 GPRESSAVG: 46608000 22.8629 13.5395 11.2407 12.4233 16.8928 -36.2788 11.4566 -35.7128 10.9236 TIMING: 46608000 CPU: 47971.2, 0.00830592/step Wall: 47971.2, 0.00830592/step, 7.82602 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46608000 1843.5692 10391.2277 6878.1989 83.6633 -67788.2826 -501.5979 0.0000 0.0000 22027.7872 -27065.4342 311.2858 -49093.2214 -26890.5356 310.7910 -329.8607 -300.9112 312448.1774 16.5613 16.8931 LDB: ============= START OF LOAD BALANCING ============== 47975.9 LDB: ============== END OF LOAD BALANCING =============== 47975.9 LDB: =============== DONE WITH MIGRATION ================ 47975.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47976.3 LDB: Largest compute 388 load 0.039686 is 13.4% of average load 0.296056 LDB: Average compute 0.010194 is 3.4% of average load 0.296056 LDB: TIME 47976.3 LOAD: AVG 0.296056 MAX 0.315665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47976.3 LOAD: AVG 0.296056 MAX 0.315665 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47976.3 LOAD: AVG 0.296056 MAX 0.311124 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47976.3 LDB: =============== DONE WITH MIGRATION ================ 47976.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46608500 171.821 86.2995 134.891 86.2995 -445.571 -223.518 134.891 -223.518 -266.85 GPRESSURE: 46608500 290.968 184.313 141.725 267.826 -436.803 -156.3 143.409 -258.885 -302.789 PRESSAVG: 46608500 6.8365 18.3575 16.3027 18.3575 -13.8752 -44.2329 16.3027 -44.2329 23.2944 GPRESSAVG: 46608500 7.98632 17.3167 18.3126 18.8194 -15.0796 -44.635 14.3941 -45.213 23.1687 TIMING: 46608500 CPU: 47975.4, 0.00835434/step Wall: 47975.4, 0.00835434/step, 7.87048 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46608500 1883.7735 10430.7358 6897.1261 85.1321 -67818.1502 -504.6450 0.0000 0.0000 21974.2919 -27051.7357 310.5298 -49026.0276 -26886.4659 311.3290 -180.2000 -149.5413 312002.7362 5.4186 5.3585 PRESSURE: 46609000 -216.701 236.075 103.972 236.075 -165.697 -54.0565 103.972 -54.0565 -379.24 GPRESSURE: 46609000 -238.316 198.745 115.196 114.03 -215.248 32.5857 178.673 5.25522 -306.139 PRESSAVG: 46609000 76.6237 24.9129 -37.8831 24.9129 -1.64471 -32.1222 -37.8831 -32.1222 22.9303 GPRESSAVG: 46609000 77.133 25.9456 -37.8516 22.9584 -1.0927 -31.4931 -35.9721 -33.3017 22.3411 TIMING: 46609000 CPU: 47979.5, 0.0082849/step Wall: 47979.5, 0.0082849/step, 7.80392 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46609000 1930.6504 10446.3515 6850.9633 74.8290 -67588.7001 -620.3342 0.0000 0.0000 21833.7796 -27072.4605 308.5442 -48906.2401 -26905.7102 312.2387 -253.8793 -253.2343 311649.0681 32.6364 32.7938 PRESSURE: 46609500 285.791 -277.086 -18.6784 -277.086 128.837 -217.51 -18.6784 -217.51 -56.802 GPRESSURE: 46609500 274.055 -172.506 99.4809 -260.357 102.557 -227.991 -44.6177 -233.902 62.5379 PRESSAVG: 46609500 -9.10149 61.3767 28.2425 61.3767 -62.0541 16.9453 28.2425 16.9453 -24.8681 GPRESSAVG: 46609500 -8.23652 61.3112 29.8928 61.5905 -62.1747 17.5114 28.1972 15.6675 -24.0122 TIMING: 46609500 CPU: 47983.7, 0.00832543/step Wall: 47983.7, 0.00832543/step, 7.84094 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46609500 1880.1340 10224.8207 6816.5427 93.6121 -67569.3162 -558.6614 0.0000 0.0000 21925.3278 -27187.5403 309.8379 -49112.8680 -27016.4371 310.8150 119.2754 146.3832 311158.2236 -32.0079 -31.4745 LDB: ============= START OF LOAD BALANCING ============== 47989.3 LDB: ============== END OF LOAD BALANCING =============== 47989.3 LDB: =============== DONE WITH MIGRATION ================ 47989.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47989.6 LDB: Largest compute 952 load 0.038056 is 12.9% of average load 0.296074 LDB: Average compute 0.010186 is 3.4% of average load 0.296074 LDB: TIME 47989.6 LOAD: AVG 0.296074 MAX 0.325907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 47989.6 LOAD: AVG 0.296074 MAX 0.325907 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 47989.6 LOAD: AVG 0.296074 MAX 0.312186 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 47989.6 LDB: =============== DONE WITH MIGRATION ================ 47989.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46610000 WRITING COORDINATES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46610000 341.757 -248.392 191.712 -248.392 4.25598 -174.766 191.712 -174.766 323.749 GPRESSURE: 46610000 393.69 -77.5353 154.02 -336.395 31.5011 -157.279 174.547 -150.655 286.881 PRESSAVG: 46610000 40.7485 -36.6684 -35.3498 -36.6684 -45.6855 -73.5535 -35.3498 -73.5535 -0.198522 GPRESSAVG: 46610000 42.5782 -37.2089 -35.1125 -35.7418 -47.8965 -74.8593 -36.2576 -77.2123 1.44754 TIMING: 46610000 CPU: 47987.9, 0.00838025/step Wall: 47987.9, 0.00838024/step, 7.8914 hours remaining, 3851.933594 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: 46610000 1821.9780 10332.1749 6808.5737 91.6133 -67667.3314 -667.3043 0.0000 0.0000 21966.8960 -27313.3998 310.4253 -49280.2958 -27132.1475 309.7146 223.2537 237.3574 310445.8391 -1.7118 -1.2903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46610000 PRESSURE: 46610500 191.063 221.082 65.806 221.082 -72.8478 -48.1186 65.806 -48.1186 -581.412 GPRESSURE: 46610500 332.09 175.409 163.635 179.761 30.1699 -218.398 -101.259 -54.6011 -748.395 PRESSAVG: 46610500 53.2923 33.8364 -72.3375 33.8364 -42.2898 -16.8268 -72.3375 -16.8268 -1.55828 GPRESSAVG: 46610500 53.5498 37.0781 -72.9863 35.1161 -40.0349 -16.7789 -72.2164 -16.7366 -2.94378 TIMING: 46610500 CPU: 47992.1, 0.00834797/step Wall: 47992.1, 0.00834798/step, 7.85985 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46610500 1874.7909 10321.0713 6869.6833 79.4494 -67698.6506 -645.4013 0.0000 0.0000 21935.5471 -27263.5099 309.9823 -49199.0570 -27089.9418 310.5024 -154.3991 -128.7116 311211.1666 3.1481 3.5237 PRESSURE: 46611000 798.211 73.979 464.388 73.979 -142.611 -362.942 464.388 -362.942 455.023 GPRESSURE: 46611000 743.279 -10.959 564.153 -28.9175 -16.3153 -270.736 204.454 -380.447 435.923 PRESSAVG: 46611000 24.2575 -35.573 48.7923 -35.573 -57.9404 -7.01063 48.7923 -7.01063 11.7022 GPRESSAVG: 46611000 23.7649 -39.4145 50.5937 -36.1409 -58.379 -7.8508 47.6141 -4.60139 10.7364 TIMING: 46611000 CPU: 47996.2, 0.00836055/step Wall: 47996.2, 0.00836055/step, 7.87053 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46611000 1885.8980 10219.5890 6936.1571 85.6438 -67568.9754 -696.5048 0.0000 0.0000 21896.3483 -27241.8440 309.4284 -49138.1923 -27069.5270 310.0745 370.2078 387.6289 310586.4513 -7.3269 -7.9592 PRESSURE: 46611500 -264.414 -147.464 106.329 -147.464 -229.178 391.91 106.329 391.91 105.725 GPRESSURE: 46611500 -292.403 -143.761 92.8767 -77.1738 -358.926 293.572 11.3614 393.41 293.997 PRESSAVG: 46611500 74.7311 -79.2232 33.3581 -79.2232 -42.3306 37.5335 33.3581 37.5335 -1.5452 GPRESSAVG: 46611500 73.7819 -79.4335 34.0511 -77.6824 -42.5612 36.9147 33.9142 38.139 -1.71114 TIMING: 46611500 CPU: 48000.4, 0.00832213/step Wall: 48000.4, 0.00832213/step, 7.8332 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46611500 1888.8021 10268.7378 6861.3464 77.9064 -67293.9838 -828.2430 0.0000 0.0000 22006.1809 -27019.2531 310.9805 -49025.4341 -26854.7889 310.9572 -129.2890 -119.1105 311073.5830 10.2851 9.8365 LDB: ============= START OF LOAD BALANCING ============== 48002.6 LDB: ============== END OF LOAD BALANCING =============== 48002.6 LDB: =============== DONE WITH MIGRATION ================ 48002.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48003 LDB: Largest compute 130 load 0.038761 is 13.0% of average load 0.297054 LDB: Average compute 0.010203 is 3.4% of average load 0.297054 LDB: TIME 48003 LOAD: AVG 0.297054 MAX 0.32098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48003 LOAD: AVG 0.297054 MAX 0.32098 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48003 LOAD: AVG 0.297054 MAX 0.313286 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48003 LDB: =============== DONE WITH MIGRATION ================ 48003 Info: useSync: 1 useProxySync: 0 PRESSURE: 46612000 -247.878 235.392 179.284 235.392 267.857 -432.417 179.284 -432.417 820.652 GPRESSURE: 46612000 -24.243 148.589 243.86 113.362 183.095 -358.251 -19.078 -308.565 716.736 PRESSAVG: 46612000 2.50767 23.5696 -15.5252 23.5696 -4.07112 -76.5847 -15.5252 -76.5847 -16.4766 GPRESSAVG: 46612000 3.05142 24.8717 -15.9929 21.2543 -4.48163 -73.9816 -16.7543 -76.1922 -17.0569 TIMING: 46612000 CPU: 48004.6, 0.00835466/step Wall: 48004.6, 0.00835466/step, 7.86266 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46612000 1882.2739 10388.5702 6794.2542 82.6866 -67490.6184 -800.9256 0.0000 0.0000 22032.8903 -27110.8688 311.3579 -49143.7591 -26939.7331 310.6923 280.2107 291.8627 313075.6412 -6.0133 -6.1624 PRESSURE: 46612500 226.865 228.818 -268.884 228.818 736.344 -82.8681 -268.884 -82.8681 470.574 GPRESSURE: 46612500 269.906 185.223 -95.5924 244.83 711.08 -252.36 -72.73 -23.4145 578.49 PRESSAVG: 46612500 60.3844 77.5849 -17.7483 77.5849 -68.6261 -63.3791 -17.7483 -63.3791 -16.2486 GPRESSAVG: 46612500 61.5231 78.6393 -17.6069 76.9354 -68.6728 -64.0869 -15.6478 -61.8624 -16.5997 TIMING: 46612500 CPU: 48008.8, 0.00838462/step Wall: 48008.8, 0.00838462/step, 7.88969 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46612500 1904.3357 10399.1801 6836.2449 88.6443 -67623.7721 -620.4954 0.0000 0.0000 21926.9075 -27088.9550 309.8602 -49015.8624 -26917.4070 310.4876 477.9277 519.8255 311442.2205 -8.1635 -7.9165 PRESSURE: 46613000 326.969 133.54 -87.7219 133.54 242.19 447.907 -87.7219 447.907 -167.213 GPRESSURE: 46613000 386.268 330.424 -85.7122 -29.8228 207.73 463.761 -127.901 378.306 -69.5885 PRESSAVG: 46613000 66.3858 -4.501 56.9967 -4.501 -78.9115 -0.719603 56.9967 -0.719603 6.67842 GPRESSAVG: 46613000 65.796 -5.47106 56.811 -4.08126 -78.4165 -0.600291 56.8957 -1.42512 6.18538 TIMING: 46613000 CPU: 48012.9, 0.00832993/step Wall: 48012.9, 0.00832993/step, 7.83708 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46613000 1887.6097 10410.7131 6893.9675 85.1325 -67534.0419 -616.8385 0.0000 0.0000 21947.7828 -26925.6747 310.1552 -48873.4575 -26752.0578 310.9337 133.9821 174.8032 311754.1427 -1.9491 -2.1450 LDB: ============= START OF LOAD BALANCING ============== 48016 LDB: ============== END OF LOAD BALANCING =============== 48016 LDB: =============== DONE WITH MIGRATION ================ 48016 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48016.3 LDB: Largest compute 94 load 0.037787 is 12.7% of average load 0.296947 LDB: Average compute 0.010197 is 3.4% of average load 0.296947 LDB: TIME 48016.3 LOAD: AVG 0.296947 MAX 0.320829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48016.3 LOAD: AVG 0.296947 MAX 0.320829 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48016.3 LOAD: AVG 0.296947 MAX 0.312986 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48016.3 LDB: =============== DONE WITH MIGRATION ================ 48016.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46613500 210.714 -13.8406 -28.1057 -13.8406 101.925 45.4286 -28.1057 45.4286 -144.797 GPRESSURE: 46613500 221.676 -126.372 -89.2065 -66.6879 154.957 3.27963 -270.53 -84.1939 -140.692 PRESSAVG: 46613500 58.2982 36.5724 38.2617 36.5724 -22.5026 20.9317 38.2617 20.9317 29.3414 GPRESSAVG: 46613500 57.1935 37.0677 38.409 36.5879 -22.618 20.7746 36.8601 22.1383 29.935 TIMING: 46613500 CPU: 48017.1, 0.00828332/step Wall: 48017.1, 0.00828332/step, 7.79207 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46613500 1873.9561 10371.3109 6895.7026 74.3179 -67677.3155 -637.2193 0.0000 0.0000 22051.8590 -27047.3882 311.6260 -49099.2472 -26870.5940 312.4224 55.9474 78.6466 311102.7552 21.7123 21.5035 PRESSURE: 46614000 83.5316 182.374 58.328 182.374 598.126 122.725 58.328 122.725 -233.011 GPRESSURE: 46614000 164.423 201.557 -12.4644 205.81 508.999 168.857 103.477 -34.0021 -161.914 PRESSAVG: 46614000 56.4266 0.0429303 -7.25798 0.0429303 -88.0398 -3.60202 -7.25798 -3.60202 13.2537 GPRESSAVG: 46614000 55.9801 0.704276 -8.24777 -1.36492 -88.8329 -2.54941 -7.53064 -4.27663 14.9731 TIMING: 46614000 CPU: 48021.2, 0.00831516/step Wall: 48021.2, 0.00831516/step, 7.82087 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46614000 1852.8021 10471.7250 6902.6462 76.1073 -67785.2687 -701.3951 0.0000 0.0000 21900.0504 -27283.3327 309.4807 -49183.3831 -27111.8427 310.6798 149.5490 170.5027 311585.4996 -6.1198 -5.9599 PRESSURE: 46614500 420.985 150.972 -223.357 150.972 214.58 193.93 -223.357 193.93 374.81 GPRESSURE: 46614500 579.143 39.5857 -222.248 135.757 169.135 24.9746 -185.167 295.881 400.042 PRESSAVG: 46614500 55.8458 95.8312 -66.1533 95.8312 -9.16655 -14.433 -66.1533 -14.433 4.72446 GPRESSAVG: 46614500 58.7094 94.9254 -68.023 96.624 -7.38825 -13.9675 -66.9449 -12.6825 5.4701 TIMING: 46614500 CPU: 48025.4, 0.0083316/step Wall: 48025.4, 0.0083316/step, 7.83518 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46614500 1867.4454 10419.4862 6889.7928 74.6002 -68031.1883 -373.4744 0.0000 0.0000 21851.5452 -27301.7929 308.7952 -49153.3382 -27127.7451 310.1363 336.7916 382.7733 310667.9927 17.1346 18.9304 LDB: ============= START OF LOAD BALANCING ============== 48029.3 LDB: ============== END OF LOAD BALANCING =============== 48029.3 LDB: =============== DONE WITH MIGRATION ================ 48029.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48029.6 LDB: Largest compute 138 load 0.040615 is 13.7% of average load 0.297083 LDB: Average compute 0.010247 is 3.4% of average load 0.297083 LDB: TIME 48029.6 LOAD: AVG 0.297083 MAX 0.318914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48029.6 LOAD: AVG 0.297083 MAX 0.318914 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48029.6 LOAD: AVG 0.297083 MAX 0.313221 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48029.6 LDB: =============== DONE WITH MIGRATION ================ 48029.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46615000 WRITING COORDINATES TO RESTART FILE AT STEP 46615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46615000 145.422 -10.701 -173.753 -10.701 109.927 -234.411 -173.753 -234.411 251.472 GPRESSURE: 46615000 266.305 -74.2445 -288.581 29.7918 98.7668 -168.157 -189.291 -91.06 188.391 PRESSAVG: 46615000 39.5546 0.38041 -29.6814 0.38041 -56.3204 10.7509 -29.6814 10.7509 2.24803 GPRESSAVG: 46615000 39.2798 4.04686 -30.1615 -0.211564 -55.8267 11.0544 -29.6547 12.7439 2.19518 TIMING: 46615000 CPU: 48029.6, 0.00836513/step Wall: 48029.6, 0.00836513/step, 7.86555 hours remaining, 3851.933594 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: 46615000 1855.5107 10282.2221 6922.6625 90.6700 -67911.5407 -583.3740 0.0000 0.0000 21951.8217 -27392.0277 310.2123 -49343.8494 -27216.8534 310.0905 168.9401 184.4876 311061.4481 -4.8393 -4.7839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46615000 PRESSURE: 46615500 143.795 145.399 -266.029 145.399 176.339 165.059 -266.029 165.059 230.025 GPRESSURE: 46615500 311.366 -34.6313 -307.606 5.63049 170.486 153.135 -356.203 54.3171 84.0742 PRESSAVG: 46615500 80.3351 -12.1088 -33.539 -12.1088 -8.25992 15.8256 -33.539 15.8256 48.1121 GPRESSAVG: 46615500 78.8014 -13.6508 -31.8501 -9.99768 -10.2226 17.6068 -32.9894 13.6036 47.577 TIMING: 46615500 CPU: 48033.7, 0.00830723/step Wall: 48033.7, 0.00830723/step, 7.80995 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46615500 1855.2563 10235.8784 6839.3565 81.3941 -67859.6692 -584.6690 0.0000 0.0000 22132.3985 -27300.0545 312.7641 -49432.4530 -27119.5540 309.9814 183.3863 188.6422 312524.4339 40.0624 38.7186 PRESSURE: 46616000 786.624 449.76 110.597 449.76 871.809 84.2051 110.597 84.2051 58.5717 GPRESSURE: 46616000 703.745 136.492 191.407 283.912 770.673 42.232 -70.0491 20.7678 298.325 PRESSAVG: 46616000 -16.2912 5.35844 -23.7316 5.35844 18.6963 30.3101 -23.7316 30.3101 5.54518 GPRESSAVG: 46616000 -17.6928 2.50041 -21.0666 4.71214 16.6136 29.4331 -25.2312 31.5328 6.36338 TIMING: 46616000 CPU: 48037.9, 0.00834718/step Wall: 48037.9, 0.00834718/step, 7.84635 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46616000 1852.2100 10273.3858 6836.8149 77.1168 -67671.6618 -593.3947 0.0000 0.0000 21926.6601 -27298.8690 309.8567 -49225.5291 -27128.9206 309.6756 572.3349 590.9144 311508.3468 2.6501 1.7614 LDB: ============= START OF LOAD BALANCING ============== 48042.6 LDB: ============== END OF LOAD BALANCING =============== 48042.6 LDB: =============== DONE WITH MIGRATION ================ 48042.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48043 LDB: Largest compute 2945 load 0.037297 is 12.7% of average load 0.294674 LDB: Average compute 0.010160 is 3.4% of average load 0.294674 LDB: TIME 48043 LOAD: AVG 0.294674 MAX 0.319498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48043 LOAD: AVG 0.294674 MAX 0.319498 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48043 LOAD: AVG 0.294674 MAX 0.309998 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48043 LDB: =============== DONE WITH MIGRATION ================ 48043 Info: useSync: 1 useProxySync: 0 PRESSURE: 46616500 -568.23 152.632 72.1869 152.632 -965.276 -62.2235 72.1869 -62.2235 -452.032 GPRESSURE: 46616500 -705.607 177.075 26.18 266.218 -690.102 -79.4857 -12.4572 -116.104 -484.228 PRESSAVG: 46616500 -62.5304 0.83921 -34.9102 0.83921 49.3176 8.50757 -34.9102 8.50757 -26.5965 GPRESSAVG: 46616500 -61.468 2.28095 -37.3765 1.21256 52.1487 6.28292 -34.5576 7.71318 -26.7616 TIMING: 46616500 CPU: 48042.1, 0.00834547/step Wall: 48042.1, 0.00834547/step, 7.84358 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46616500 1936.1421 10363.7205 6868.0385 79.7119 -67634.9827 -736.3841 0.0000 0.0000 22167.5561 -26956.1977 313.2609 -49123.7538 -26781.9088 310.4867 -661.8460 -626.6455 312696.1328 -13.2698 -12.0270 PRESSURE: 46617000 -558.831 297.818 272.811 297.818 -62.3623 165.596 272.811 165.596 -520.161 GPRESSURE: 46617000 -516.617 358.67 356.246 186.738 21.2549 163.757 216.845 174.035 -535.322 PRESSAVG: 46617000 -142.643 12.217 8.0158 12.217 62.6168 -43.3048 8.0158 -43.3048 8.4359 GPRESSAVG: 46617000 -141.23 9.34189 6.20371 13.5402 64.2744 -41.5432 7.55878 -43.5666 6.4825 TIMING: 46617000 CPU: 48046.3, 0.00835548/step Wall: 48046.3, 0.00835548/step, 7.85183 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46617000 1918.2503 10549.3167 6862.3062 67.6000 -67566.1596 -682.0740 0.0000 0.0000 22086.6218 -26764.1386 312.1172 -48850.7604 -26591.0335 312.0767 -380.4515 -343.5612 312857.6415 -23.8634 -23.4911 PRESSURE: 46617500 -311.65 70.2513 102.023 70.2513 238.672 33.6649 102.023 33.6649 266.653 GPRESSURE: 46617500 -183.019 153.039 203.834 -5.9009 175.667 154.667 47.0001 -75.4206 264.865 PRESSAVG: 46617500 -23.7209 -47.137 -58.7628 -47.137 -25.3743 63.201 -58.7628 63.201 3.54508 GPRESSAVG: 46617500 -24.8108 -47.5846 -58.1539 -46.3806 -26.6262 65.3332 -60.9571 62.6616 5.07453 TIMING: 46617500 CPU: 48050.4, 0.00834443/step Wall: 48050.4, 0.00834443/step, 7.84029 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46617500 1870.0259 10190.5261 6842.8619 93.0809 -67392.9704 -635.7597 0.0000 0.0000 22161.3829 -26870.8524 313.1737 -49032.2353 -26684.6482 312.0760 64.5582 85.8375 313188.8523 -15.1834 -15.4542 LDB: ============= START OF LOAD BALANCING ============== 48056 LDB: ============== END OF LOAD BALANCING =============== 48056 LDB: =============== DONE WITH MIGRATION ================ 48056 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48056.3 LDB: Largest compute 952 load 0.038612 is 13.0% of average load 0.296111 LDB: Average compute 0.010185 is 3.4% of average load 0.296111 LDB: TIME 48056.3 LOAD: AVG 0.296111 MAX 0.318227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48056.3 LOAD: AVG 0.296111 MAX 0.318227 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48056.3 LOAD: AVG 0.296111 MAX 0.312204 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48056.3 LDB: =============== DONE WITH MIGRATION ================ 48056.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46618000 588.418 152.748 58.3757 152.748 546.765 317.126 58.3757 317.126 313.328 GPRESSURE: 46618000 595.324 293.531 35.7219 -41.0839 587.845 379.353 170.373 147.025 399.54 PRESSAVG: 46618000 -34.6435 11.7572 -29.5225 11.7572 49.37 -18.7093 -29.5225 -18.7093 0.197877 GPRESSAVG: 46618000 -33.3778 10.9922 -30.772 11.7078 50.2629 -19.8468 -26.1916 -16.8452 1.51177 TIMING: 46618000 CPU: 48054.6, 0.00835122/step Wall: 48054.6, 0.00835122/step, 7.84551 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46618000 1929.3113 10330.7983 6895.9821 90.5785 -68165.8953 -221.2500 0.0000 0.0000 21888.6305 -27251.8448 309.3193 -49140.4752 -27093.7297 310.9879 482.8373 527.5697 310731.5960 4.9748 6.1323 PRESSURE: 46618500 -540.385 -79.4148 -27.0913 -79.4148 -198.173 -25.3661 -27.0913 -25.3661 -711.899 GPRESSURE: 46618500 -586.478 -65.6551 -143.994 -58.473 -100.354 -67.5627 -93.6095 207.021 -735.273 PRESSAVG: 46618500 -33.6284 -16.9359 -62.7366 -16.9359 16.1432 6.76967 -62.7366 6.76967 13.8129 GPRESSAVG: 46618500 -33.0029 -19.0369 -61.0839 -15.6546 15.6218 7.50612 -62.3 9.47525 14.254 TIMING: 46618500 CPU: 48058.8, 0.00833589/step Wall: 48058.8, 0.00833589/step, 7.82995 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46618500 1854.6802 10370.9770 6838.5713 80.6280 -67558.0708 -787.9458 0.0000 0.0000 22111.9543 -27089.2057 312.4752 -49201.1601 -26915.7918 310.8358 -483.4856 -474.0352 311136.1100 -1.2241 -1.0423 PRESSURE: 46619000 -166.121 -124.656 -22.1708 -124.656 -704.58 390.936 -22.1708 390.936 244.913 GPRESSURE: 46619000 -167.258 -57.2062 -224.435 -310.306 -684.714 363.695 -135.313 458.016 330.585 PRESSAVG: 46619000 -19.1463 -54.6389 -13.8994 -54.6389 -41.7304 27.3565 -13.8994 27.3565 1.03686 GPRESSAVG: 46619000 -20.4521 -52.264 -15.6502 -55.8893 -40.2898 27.4033 -15.5855 27.2417 1.37999 TIMING: 46619000 CPU: 48062.9, 0.00832201/step Wall: 48062.9, 0.00832201/step, 7.81575 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46619000 1866.8811 10345.2923 6936.7310 78.2633 -67735.6894 -665.2604 0.0000 0.0000 21980.7917 -27192.9904 310.6217 -49173.7821 -27028.9511 311.2139 -208.5961 -173.7954 310734.2735 -19.9466 -19.7873 PRESSURE: 46619500 254.569 -24.6938 -170.249 -24.6938 -112.355 -134.811 -170.249 -134.811 -272.059 GPRESSURE: 46619500 247.642 -160.925 -6.0574 -38.9613 57.7487 -113.271 -159.577 -127.607 -358.302 PRESSAVG: 46619500 1.66479 -64.9731 -38.1795 -64.9731 -11.51 -31.5615 -38.1795 -31.5615 -0.466702 GPRESSAVG: 46619500 2.09168 -65.6129 -36.931 -64.741 -12.96 -32.4163 -39.1872 -27.3043 -0.262672 TIMING: 46619500 CPU: 48067.1, 0.00834041/step Wall: 48067.1, 0.00834041/step, 7.83188 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46619500 1870.5713 10261.3221 6871.6749 89.1798 -67740.4470 -659.2913 0.0000 0.0000 21902.0258 -27404.9645 309.5086 -49306.9902 -27230.6735 309.8351 -43.2820 -17.6373 310688.5708 -3.4373 -3.7103 LDB: ============= START OF LOAD BALANCING ============== 48069.3 LDB: ============== END OF LOAD BALANCING =============== 48069.3 LDB: =============== DONE WITH MIGRATION ================ 48069.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48069.7 LDB: Largest compute 138 load 0.042106 is 14.2% of average load 0.296910 LDB: Average compute 0.010214 is 3.4% of average load 0.296910 LDB: TIME 48069.7 LOAD: AVG 0.29691 MAX 0.318017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48069.7 LOAD: AVG 0.29691 MAX 0.318017 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48069.7 LOAD: AVG 0.29691 MAX 0.312951 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48069.7 LDB: =============== DONE WITH MIGRATION ================ 48069.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46620000 WRITING COORDINATES TO RESTART FILE AT STEP 46620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46620000 -202.141 -43.1432 -146.845 -43.1432 851.865 79.8742 -146.845 79.8742 -110.386 GPRESSURE: 46620000 -99.3448 -86.9836 -220.154 70.3445 788.765 39.8646 -135.142 77.1021 -70.5708 PRESSAVG: 46620000 6.17263 19.1013 26.0051 19.1013 10.2049 6.38525 26.0051 6.38525 -32.1848 GPRESSAVG: 46620000 4.15576 20.9001 26.3297 20.7484 10.4637 9.14829 23.6693 3.64096 -31.7884 TIMING: 46620000 CPU: 48071.3, 0.00839108/step Wall: 48071.3, 0.00839108/step, 7.8783 hours remaining, 3851.933594 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: 46620000 1849.3164 10354.4056 6851.3382 78.5113 -67870.0916 -700.5038 0.0000 0.0000 21865.3111 -27571.7129 308.9898 -49437.0239 -27399.9691 309.0112 179.7797 206.2831 310006.6439 -5.2691 -5.7230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46620000 PRESSURE: 46620500 91.7629 -513.955 167.73 -513.955 64.9259 -430.288 167.73 -430.288 -377.945 GPRESSURE: 46620500 -4.01892 -433.488 299.959 -369.005 126.659 -425.938 -49.083 -114.682 -294.524 PRESSAVG: 46620500 -69.3246 -21.125 -42.1237 -21.125 108.033 33.1143 -42.1237 33.1143 0.540006 GPRESSAVG: 46620500 -70.1077 -23.8532 -43.3087 -21.6915 107.492 31.6847 -44.2994 35.1346 0.0615929 TIMING: 46620500 CPU: 48075.5, 0.00834255/step Wall: 48075.5, 0.00834255/step, 7.83157 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46620500 1903.3962 10345.8667 6891.2237 88.7133 -68142.0554 -473.8177 0.0000 0.0000 21970.2820 -27416.3912 310.4731 -49386.6733 -27261.5125 309.7373 -73.7519 -57.2944 311726.2804 13.0829 12.4820 PRESSURE: 46621000 -663.294 -106.826 -185.933 -106.826 -676.775 314.217 -185.933 314.217 -51.0326 GPRESSURE: 46621000 -414.973 -31.173 -124.698 68.2977 -637.186 258.036 -154.379 281.285 -228.872 PRESSAVG: 46621000 13.2616 -12.7219 -48.6984 -12.7219 -50.8574 0.813271 -48.6984 0.813271 -5.47122 GPRESSAVG: 46621000 14.0414 -12.5739 -50.2175 -11.6142 -49.8672 -0.449833 -47.2626 -0.410932 -5.5886 TIMING: 46621000 CPU: 48079.7, 0.00836537/step Wall: 48079.7, 0.00836537/step, 7.85183 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46621000 1953.8422 10353.4691 6913.9706 88.9731 -67633.5793 -864.7711 0.0000 0.0000 21693.5778 -27494.5175 306.5629 -49188.0953 -27324.4082 309.6865 -463.7005 -427.0101 310914.5863 -14.3557 -13.8048 LDB: ============= START OF LOAD BALANCING ============== 48082.7 LDB: ============== END OF LOAD BALANCING =============== 48082.7 LDB: =============== DONE WITH MIGRATION ================ 48082.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48083.1 LDB: Largest compute 138 load 0.037951 is 12.8% of average load 0.297219 LDB: Average compute 0.010246 is 3.4% of average load 0.297219 LDB: TIME 48083.1 LOAD: AVG 0.297219 MAX 0.317398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48083.1 LOAD: AVG 0.297219 MAX 0.317398 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48083.1 LOAD: AVG 0.297219 MAX 0.3133 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48083.1 LDB: =============== DONE WITH MIGRATION ================ 48083.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46621500 170.097 -173.07 -315.516 -173.07 373.334 65.0156 -315.516 65.0156 -114.084 GPRESSURE: 46621500 344.895 -68.3725 -357.829 -167.669 293.616 -72.4108 -460.884 118.884 -137.899 PRESSAVG: 46621500 21.9015 -1.90266 -53.9349 -1.90266 86.1086 -44.3545 -53.9349 -44.3545 -0.297028 GPRESSAVG: 46621500 21.3534 -2.21928 -55.294 -2.55215 85.8626 -45.6826 -51.2797 -43.4853 0.38386 TIMING: 46621500 CPU: 48083.8, 0.00837095/step Wall: 48083.8, 0.00837095/step, 7.85591 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46621500 1878.7710 10249.9998 6877.8439 87.4474 -67848.3925 -778.5467 0.0000 0.0000 21840.4516 -27692.4254 308.6385 -49532.8771 -27512.4331 308.3412 143.1158 166.8709 310545.5541 35.9044 35.8666 PRESSURE: 46622000 -64.4228 -10.942 292.384 -10.942 5.16061 245.756 292.384 245.756 132.221 GPRESSURE: 46622000 -219.634 9.27125 231.56 -28.0175 32.6645 186.669 297.533 213.267 300.039 PRESSAVG: 46622000 -18.2134 -58.5219 -49.566 -58.5219 40.1062 -26.8858 -49.566 -26.8858 12.5755 GPRESSAVG: 46622000 -19.8968 -57.6323 -49.4714 -61.5323 40.8691 -26.5899 -48.5349 -28.2066 12.4254 TIMING: 46622000 CPU: 48088, 0.00839627/step Wall: 48088, 0.00839627/step, 7.8785 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46622000 1825.2147 10312.2430 6951.6675 91.7895 -67999.0461 -579.5360 0.0000 0.0000 21727.5973 -27670.0702 307.0436 -49397.6675 -27503.6387 308.8651 24.3196 37.6898 311274.5382 11.4894 11.1326 PRESSURE: 46622500 -104.709 86.7033 -117.681 86.7033 181.605 -190.511 -117.681 -190.511 -247.657 GPRESSURE: 46622500 -56.7257 83.3281 -149.974 370.737 140.872 -369.313 20.5685 -210.958 -165.172 PRESSAVG: 46622500 -11.582 -60.9094 30.728 -60.9094 -12.7617 36.5676 30.728 36.5676 -0.538597 GPRESSAVG: 46622500 -10.2111 -60.306 31.0103 -59.2896 -12.9809 36.2221 29.5873 33.6306 -0.210553 TIMING: 46622500 CPU: 48092.2, 0.00842012/step Wall: 48092.2, 0.00842012/step, 7.89971 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46622500 1841.2962 10288.6112 6858.9068 86.0974 -67861.1956 -654.2581 0.0000 0.0000 21945.1634 -27495.3786 310.1182 -49440.5421 -27324.7340 309.9133 -56.9202 -27.0085 310597.5988 -8.2941 -7.8008 LDB: ============= START OF LOAD BALANCING ============== 48096.2 LDB: ============== END OF LOAD BALANCING =============== 48096.2 LDB: =============== DONE WITH MIGRATION ================ 48096.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48096.5 LDB: Largest compute 754 load 0.038502 is 13.0% of average load 0.296589 LDB: Average compute 0.010225 is 3.4% of average load 0.296589 LDB: TIME 48096.5 LOAD: AVG 0.296589 MAX 0.32023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48096.5 LOAD: AVG 0.296589 MAX 0.32023 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48096.5 LOAD: AVG 0.296589 MAX 0.312802 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48096.5 LDB: =============== DONE WITH MIGRATION ================ 48096.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46623000 194.44 272.771 -233.229 272.771 -383.298 298.44 -233.229 298.44 184.347 GPRESSURE: 46623000 175.249 287.592 -107.059 269.165 -237.677 279.338 -208.135 184.948 161.82 PRESSAVG: 46623000 -41.5506 72.7016 59.267 72.7016 74.7146 -8.43193 59.267 -8.43193 6.52568 GPRESSAVG: 46623000 -41.9266 73.7043 59.5536 68.9852 75.8396 -7.54689 57.5849 -9.05768 6.46344 TIMING: 46623000 CPU: 48096.5, 0.00846486/step Wall: 48096.5, 0.00846486/step, 7.94051 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46623000 1882.8309 10330.8904 6875.5537 68.5734 -67655.1795 -704.9759 0.0000 0.0000 22183.6558 -27018.6512 313.4884 -49202.3070 -26850.5115 310.8004 -1.5039 33.1306 310159.5757 13.2299 13.4588 PRESSURE: 46623500 322.22 -123.007 49.5212 -123.007 -187.159 75.0174 49.5212 75.0174 -15.8417 GPRESSURE: 46623500 397.981 -284.221 38.2147 -78.1301 -200.265 123.834 132.992 72.9941 -26.0766 PRESSAVG: 46623500 44.3532 31.1289 -6.32583 31.1289 -25.9294 60.5801 -6.32583 60.5801 2.90628 GPRESSAVG: 46623500 42.4458 29.7813 -5.26035 31.9509 -25.7031 60.525 -5.61918 61.1461 4.40616 TIMING: 46623500 CPU: 48100.7, 0.00836017/step Wall: 48100.7, 0.00836017/step, 7.84114 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46623500 1853.6055 10358.2681 6904.0522 82.2885 -67651.8845 -604.5857 0.0000 0.0000 22086.2153 -26972.0406 312.1115 -49058.2559 -26800.9850 311.8834 39.7397 57.2133 312924.3713 7.1100 7.0496 PRESSURE: 46624000 -451.616 276.695 242.895 276.695 -757.307 -59.9016 242.895 -59.9016 -271.538 GPRESSURE: 46624000 -592.563 185.486 144.633 277.921 -661.114 -22.882 198.547 -15.553 -241.788 PRESSAVG: 46624000 71.5148 -10.6779 56.6368 -10.6779 -6.73169 17.595 56.6368 17.595 -6.38214 GPRESSAVG: 46624000 71.7423 -11.9644 55.1705 -8.33685 -8.08268 18.0725 56.8708 18.5055 -6.06398 TIMING: 46624000 CPU: 48104.8, 0.00834509/step Wall: 48104.8, 0.00834509/step, 7.82584 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46624000 1890.3152 10302.5092 6928.4558 74.6920 -67869.1586 -623.1015 0.0000 0.0000 22014.8999 -27281.3880 311.1037 -49296.2879 -27104.1485 311.5234 -493.4872 -498.4885 311720.7860 19.4670 19.1986 LDB: ============= START OF LOAD BALANCING ============== 48109.5 LDB: ============== END OF LOAD BALANCING =============== 48109.5 LDB: =============== DONE WITH MIGRATION ================ 48109.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48109.9 LDB: Largest compute 138 load 0.037486 is 12.7% of average load 0.295675 LDB: Average compute 0.010151 is 3.4% of average load 0.295675 LDB: TIME 48109.9 LOAD: AVG 0.295675 MAX 0.31927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48109.9 LOAD: AVG 0.295675 MAX 0.31927 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48109.9 LOAD: AVG 0.295675 MAX 0.311482 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48109.9 LDB: =============== DONE WITH MIGRATION ================ 48109.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46624500 -18.8843 -230.508 48.9629 -230.508 552.636 31.1987 48.9629 31.1987 966.921 GPRESSURE: 46624500 77.7542 -200.297 1.51599 -261.444 497.25 -147.34 20.5034 70.4936 951.433 PRESSAVG: 46624500 13.215 -45.0264 5.51706 -45.0264 -26.2822 8.95623 5.51706 8.95623 11.7199 GPRESSAVG: 46624500 13.5012 -44.1994 6.40413 -44.2896 -24.7171 9.10287 6.38259 7.00461 10.1977 TIMING: 46624500 CPU: 48109, 0.00831281/step Wall: 48109, 0.00831281/step, 7.79441 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46624500 1791.0210 10246.7361 6862.4576 83.6429 -67692.9094 -512.5149 0.0000 0.0000 22025.2656 -27196.3011 311.2502 -49221.5667 -27011.6546 310.2586 500.2242 508.8124 312361.2961 -0.4491 -0.3394 PRESSURE: 46625000 525.991 -116.019 -68.3575 -116.019 -143.672 -16.0969 -68.3575 -16.0969 232.547 GPRESSURE: 46625000 611.756 -34.964 83.8642 -23.2822 -197.63 -180.457 -324.892 -126.374 252.471 PRESSAVG: 46625000 -11.9 57.1771 6.22111 57.1771 -65.3491 6.75141 6.22111 6.75141 15.8596 GPRESSAVG: 46625000 -12.287 57.4185 7.50497 56.7288 -63.9671 7.18661 3.95897 7.82711 13.8329 TIMING: 46625000 CPU: 48113.1, 0.00831344/step Wall: 48113.1, 0.00831344/step, 7.79385 hours remaining, 3851.933594 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: 46625000 1837.2612 10344.1324 6869.9294 81.3427 -67702.9714 -654.3766 0.0000 0.0000 21988.8611 -27235.8212 310.7357 -49224.6822 -27054.1492 311.4130 204.9555 222.1992 310546.3322 -20.4632 -20.8071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46625000 WRITING COORDINATES TO DCD FILE AT STEP 46625000 WRITING COORDINATES TO RESTART FILE AT STEP 46625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46625500 251.644 75.1026 -37.6481 75.1026 79.6137 82.6697 -37.6481 82.6697 98.9052 GPRESSURE: 46625500 214.514 21.6172 -11.1696 -3.87103 90.9153 33.9673 -409.647 32.207 196.583 PRESSAVG: 46625500 -48.8792 -17.9718 18.5115 -17.9718 48.7497 32.07 18.5115 32.07 -30.6307 GPRESSAVG: 46625500 -48.9856 -18.6508 18.4119 -19.0926 46.779 31.2017 18.3208 33.6361 -29.5544 TIMING: 46625500 CPU: 48117.3, 0.00838301/step Wall: 48117.3, 0.00838301/step, 7.85791 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46625500 1818.9503 10268.0895 6885.3819 84.7278 -67701.6417 -661.9008 0.0000 0.0000 21834.6128 -27471.7803 308.5559 -49306.3931 -27292.2101 309.6762 143.3876 167.3375 310406.2045 -10.2534 -10.5870 LDB: ============= START OF LOAD BALANCING ============== 48122.9 LDB: ============== END OF LOAD BALANCING =============== 48122.9 LDB: =============== DONE WITH MIGRATION ================ 48122.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48123.2 LDB: Largest compute 952 load 0.039979 is 13.5% of average load 0.296685 LDB: Average compute 0.010232 is 3.4% of average load 0.296685 LDB: TIME 48123.2 LOAD: AVG 0.296685 MAX 0.321572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48123.2 LOAD: AVG 0.296685 MAX 0.321572 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48123.2 LOAD: AVG 0.296685 MAX 0.312781 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48123.2 LDB: =============== DONE WITH MIGRATION ================ 48123.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46626000 -376.181 199.422 198.225 199.422 -399.852 1.46088 198.225 1.46088 -118.709 GPRESSURE: 46626000 -419.914 233.639 92.878 114.942 -193.56 32.0527 164.893 -72.3705 -138.175 PRESSAVG: 46626000 5.60491 10.9944 -24.4974 10.9944 4.85605 7.51975 -24.4974 7.51975 -5.37261 GPRESSAVG: 46626000 4.97125 9.67211 -27.4443 12.4712 4.79169 5.46438 -24.2782 9.63095 -6.28922 TIMING: 46626000 CPU: 48121.5, 0.00836339/step Wall: 48121.5, 0.00836339/step, 7.83835 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46626000 1845.0240 10245.0493 6880.0393 90.5377 -67782.6878 -694.9977 0.0000 0.0000 21928.6654 -27488.3699 309.8850 -49417.0352 -27322.3978 309.9790 -298.2472 -250.5498 311365.8658 1.6961 1.1579 PRESSURE: 46626500 -166.972 274.026 160.384 274.026 443.371 -12.9105 160.384 -12.9105 -491.796 GPRESSURE: 46626500 -122.478 303.053 -87.8497 288.294 402.996 -129.987 151.997 -149.755 -447.776 PRESSAVG: 46626500 87.1475 57.3409 60.4478 57.3409 -96.0539 18.7655 60.4478 18.7655 -5.71084 GPRESSAVG: 46626500 88.2193 56.2538 62.4119 55.9034 -96.4996 19.7756 60.1731 18.714 -4.74311 TIMING: 46626500 CPU: 48125.7, 0.00840223/step Wall: 48125.7, 0.00840223/step, 7.87359 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46626500 1840.4913 10288.6432 6888.5373 68.6027 -67779.7395 -603.1101 0.0000 0.0000 21839.3507 -27457.2243 308.6229 -49296.5750 -27282.7053 309.1285 -71.7991 -55.7526 310540.2110 -4.8724 -4.3411 PRESSURE: 46627000 -635.771 -102.964 315.388 -102.964 -94.7704 71.8933 315.388 71.8933 -246.164 GPRESSURE: 46627000 -619.204 -4.89537 450.968 -171.727 -103.27 4.33647 11.8587 164.669 -239.957 PRESSAVG: 46627000 17.6411 -8.08217 6.84482 -8.08217 -47.3179 -42.07 6.84482 -42.07 -12.5564 GPRESSAVG: 46627000 18.4321 -7.01741 8.67602 -8.61815 -47.3214 -40.7327 5.55706 -43.869 -11.7412 TIMING: 46627000 CPU: 48129.9, 0.0083921/step Wall: 48129.9, 0.0083921/step, 7.86293 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46627000 1878.6199 10337.1862 6881.5783 87.1683 -67780.8794 -657.5216 0.0000 0.0000 21918.3689 -27335.4794 309.7395 -49253.8483 -27167.1476 309.1565 -325.5683 -320.8103 311438.1014 -14.0777 -13.5435 PRESSURE: 46627500 -246.318 308.272 337.516 308.272 -660.851 11.4779 337.516 11.4779 615.345 GPRESSURE: 46627500 -177.563 311.504 277.206 6.64874 -632.515 35.5983 113.487 213.912 640.392 PRESSAVG: 46627500 -44.8785 68.8262 10.2808 68.8262 62.5298 31.08 10.2808 31.08 7.59174 GPRESSAVG: 46627500 -45.3643 68.6888 9.74149 68.1918 65.0242 30.7228 8.86123 30.3643 5.76478 TIMING: 46627500 CPU: 48134.1, 0.00833903/step Wall: 48134.1, 0.00833903/step, 7.81205 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46627500 1821.8014 10206.4922 6843.0058 74.5578 -67447.1653 -715.7589 0.0000 0.0000 21825.4164 -27391.6505 308.4260 -49217.0669 -27215.9042 308.0468 -97.2746 -56.5621 309838.6571 8.4143 8.4749 LDB: ============= START OF LOAD BALANCING ============== 48136.3 LDB: ============== END OF LOAD BALANCING =============== 48136.3 LDB: =============== DONE WITH MIGRATION ================ 48136.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48136.7 LDB: Largest compute 2937 load 0.038130 is 12.8% of average load 0.297253 LDB: Average compute 0.010260 is 3.5% of average load 0.297253 LDB: TIME 48136.7 LOAD: AVG 0.297253 MAX 0.323529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48136.7 LOAD: AVG 0.297253 MAX 0.323529 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48136.7 LOAD: AVG 0.297253 MAX 0.313551 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48136.7 LDB: =============== DONE WITH MIGRATION ================ 48136.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46628000 -277.339 95.2653 32.9089 95.2653 -200.793 90.8291 32.9089 90.8291 -30.2957 GPRESSURE: 46628000 -262.285 145.323 -11.3891 17.3548 -172.372 23.165 -22.65 7.34448 -5.48419 PRESSAVG: 46628000 19.7547 40.7326 -13.8666 40.7326 -40.5063 26.0031 -13.8666 26.0031 -2.33254 GPRESSAVG: 46628000 19.1059 38.8767 -15.4629 41.5181 -41.2254 26.4822 -10.3684 26.2503 -2.33983 TIMING: 46628000 CPU: 48138.3, 0.00840969/step Wall: 48138.3, 0.00840969/step, 7.87708 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46628000 1859.0218 10214.0071 6871.3544 74.4492 -67585.3847 -693.2351 0.0000 0.0000 21660.7522 -27599.0350 306.0990 -49259.7872 -27439.6290 309.2854 -169.4762 -146.7135 311694.5636 -7.6947 -8.1531 PRESSURE: 46628500 224.536 152.714 -511.178 152.714 -311.252 -143.348 -511.178 -143.348 -120.172 GPRESSURE: 46628500 204.773 170.712 -420.266 404.054 -241.843 -317.583 -582.841 -212.911 -153.208 PRESSAVG: 46628500 -51.1562 39.3683 -42.2585 39.3683 48.0746 -18.1302 -42.2585 -18.1302 2.31005 GPRESSAVG: 46628500 -51.0607 40.7838 -42.1206 39.2889 49.9535 -18.2112 -41.1999 -17.8022 2.52041 TIMING: 46628500 CPU: 48142.5, 0.00834833/step Wall: 48142.5, 0.00834833/step, 7.81844 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46628500 1909.9506 10423.7371 6838.8863 87.8839 -67908.4494 -526.3438 0.0000 0.0000 21940.3455 -27233.9898 310.0501 -49174.3353 -27059.1758 309.0344 -68.9626 -63.4261 312011.7033 -0.2572 0.4711 PRESSURE: 46629000 30.3859 179.45 366.259 179.45 -150.271 -67.9386 366.259 -67.9386 351.169 GPRESSURE: 46629000 -36.4416 298.904 371.568 44.8195 -148.28 -69.2629 223.699 -163.801 528.971 PRESSAVG: 46629000 -17.4022 44.9264 -40.3124 44.9264 3.63808 31.0296 -40.3124 31.0296 3.01298 GPRESSAVG: 46629000 -18.59 44.4911 -39.887 44.4468 4.83769 31.1183 -40.7654 31.4931 4.67618 TIMING: 46629000 CPU: 48146.6, 0.00831964/step Wall: 48146.6, 0.00831964/step, 7.79042 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46629000 1901.7328 10398.6463 6860.6626 74.8730 -67864.0341 -520.7383 0.0000 0.0000 22053.1350 -27095.7227 311.6440 -49148.8577 -26919.5112 311.3240 77.0947 114.7496 310184.8638 -3.5837 -3.0254 LDB: ============= START OF LOAD BALANCING ============== 48149.7 LDB: ============== END OF LOAD BALANCING =============== 48149.7 LDB: =============== DONE WITH MIGRATION ================ 48149.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48150 LDB: Largest compute 128 load 0.041241 is 13.9% of average load 0.296799 LDB: Average compute 0.010218 is 3.4% of average load 0.296799 LDB: TIME 48150 LOAD: AVG 0.296799 MAX 0.321824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48150 LOAD: AVG 0.296799 MAX 0.321824 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48150 LOAD: AVG 0.296799 MAX 0.312984 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48150 LDB: =============== DONE WITH MIGRATION ================ 48150 Info: useSync: 1 useProxySync: 0 PRESSURE: 46629500 3.63022 418.587 -11.4561 418.587 43.3425 -25.4331 -11.4561 -25.4331 263.267 GPRESSURE: 46629500 70.7685 279.728 7.1723 459.794 -62.6239 73.6773 39.1244 -69.2016 347.14 PRESSAVG: 46629500 -47.6478 52.7548 -24.4711 52.7548 52.8927 4.26884 -24.4711 4.26884 29.4431 GPRESSAVG: 46629500 -47.7774 52.3429 -25.2708 51.32 52.0811 5.75742 -22.5506 2.39639 29.5113 TIMING: 46629500 CPU: 48150.8, 0.00839115/step Wall: 48150.8, 0.00839115/step, 7.85621 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46629500 1878.6905 10265.4373 6875.9553 75.7260 -67519.9917 -610.6409 0.0000 0.0000 22134.4249 -26900.3986 312.7927 -49034.8235 -26720.5704 310.9335 103.4132 118.4282 311296.3701 11.5627 11.2717 WRITING COORDINATES TO DCD FILE AT STEP 46630000 WRITING COORDINATES TO RESTART FILE AT STEP 46630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46630000 107.045 -143.846 -31.1606 -143.846 -13.5514 -1.87102 -31.1606 -1.87102 -22.7257 GPRESSURE: 46630000 94.9946 -234.781 28.2371 -184.019 68.4345 75.2079 -61.4801 59.9901 22.559 PRESSAVG: 46630000 -52.384 34.9537 14.8732 34.9537 70.0469 -1.01815 14.8732 -1.01815 -43.9619 GPRESSAVG: 46630000 -53.0838 33.1082 14.1066 37.3757 70.1564 0.075506 13.7517 -1.0363 -41.2821 TIMING: 46630000 CPU: 48155, 0.00838147/step Wall: 48155, 0.00838147/step, 7.84599 hours remaining, 3851.933594 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: 46630000 1881.8511 10221.9719 6899.5172 91.3660 -67693.9223 -631.0291 0.0000 0.0000 22011.3377 -27218.9074 311.0533 -49230.2452 -27036.1845 311.9726 23.5894 61.9960 309824.6033 -8.7663 -8.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46630000 PRESSURE: 46630500 103.851 -90.422 -139.635 -90.422 -293.004 -174.27 -139.635 -174.27 -96.283 GPRESSURE: 46630500 137.378 -113.286 -175.099 -30.2451 -66.6034 -127.669 58.6328 -41.2101 -224.092 PRESSAVG: 46630500 33.0749 -69.5621 -20.9194 -69.5621 21.9217 51.743 -20.9194 51.743 -14.6603 GPRESSAVG: 46630500 32.4174 -69.8722 -21.3292 -69.9688 22.3825 52.2622 -20.5278 53.8906 -12.4447 TIMING: 46630500 CPU: 48159.2, 0.00841536/step Wall: 48159.2, 0.00841536/step, 7.87655 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46630500 1894.5404 10403.3477 6870.1323 87.1326 -67884.8864 -605.6063 0.0000 0.0000 21892.8964 -27342.4433 309.3796 -49235.3397 -27171.7364 310.8654 -95.1452 -51.1056 310176.7504 13.4454 14.1184 LDB: ============= START OF LOAD BALANCING ============== 48163.1 LDB: ============== END OF LOAD BALANCING =============== 48163.1 LDB: =============== DONE WITH MIGRATION ================ 48163.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48163.5 LDB: Largest compute 2940 load 0.039380 is 13.3% of average load 0.296595 LDB: Average compute 0.010200 is 3.4% of average load 0.296595 LDB: TIME 48163.5 LOAD: AVG 0.296595 MAX 0.317308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48163.5 LOAD: AVG 0.296595 MAX 0.317308 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48163.5 LOAD: AVG 0.296595 MAX 0.312833 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48163.5 LDB: =============== DONE WITH MIGRATION ================ 48163.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46631000 79.2322 -113.982 307.594 -113.982 17.298 -64.5773 307.594 -64.5773 301.147 GPRESSURE: 46631000 158.101 95.6037 420.319 -190.81 16.7247 -3.3359 335.699 102.844 336.811 PRESSAVG: 46631000 27.7294 -16.1001 61.5559 -16.1001 -76.6269 -20.7102 61.5559 -20.7102 -7.05675 GPRESSAVG: 46631000 27.7418 -13.8347 62.2525 -14.6199 -76.4345 -20.6775 62.6382 -20.3434 -7.71959 TIMING: 46631000 CPU: 48163.4, 0.00837212/step Wall: 48163.4, 0.00837212/step, 7.83491 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46631000 1859.4079 10217.5697 6908.3474 90.1004 -67914.6358 -502.1115 0.0000 0.0000 21971.7003 -27369.6217 310.4932 -49341.3220 -27193.9867 309.8245 132.5591 170.5456 310393.0620 -18.6514 -18.8041 PRESSURE: 46631500 155.57 -108.665 -221.06 -108.665 -386.678 1.94587 -221.06 1.94587 -446.829 GPRESSURE: 46631500 173.859 -44.5001 -154.975 -268.126 -498.296 -205.421 -100.298 -29.0237 -339.086 PRESSAVG: 46631500 90.9942 -34.3858 9.28286 -34.3858 -96.9792 -41.9473 9.28286 -41.9473 -7.97354 GPRESSAVG: 46631500 88.9447 -33.2847 11.7119 -34.3352 -96.4278 -42.5402 9.81197 -41.7908 -8.46299 TIMING: 46631500 CPU: 48167.6, 0.00844681/step Wall: 48167.6, 0.00844681/step, 7.90364 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46631500 1873.6414 10392.9646 6915.2262 85.2158 -67739.6084 -639.8792 0.0000 0.0000 21885.9855 -27226.4541 309.2819 -49112.4396 -27064.2324 309.8945 -225.9790 -221.1745 311625.8521 -4.6528 -5.3154 PRESSURE: 46632000 217.161 206.893 -320.825 206.893 -84.2821 304.68 -320.825 304.68 698.649 GPRESSURE: 46632000 257.41 153.398 -321.193 193.1 55.3257 376.116 -223.775 239.677 600.229 PRESSAVG: 46632000 68.9972 -37.5139 8.15395 -37.5139 -74.875 -26.0831 8.15395 -26.0831 6.99889 GPRESSAVG: 46632000 68.3786 -37.1376 5.54285 -40.5491 -73.145 -25.9203 7.42436 -24.8749 6.12595 TIMING: 46632000 CPU: 48171.8, 0.0083848/step Wall: 48171.8, 0.0083848/step, 7.84445 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46632000 1834.9360 10338.7963 6860.9461 81.5988 -67720.2870 -710.5841 0.0000 0.0000 21805.0837 -27509.5102 308.1386 -49314.5940 -27335.5489 309.7692 277.1760 304.3216 310517.3967 0.3737 0.4532 LDB: ============= START OF LOAD BALANCING ============== 48176.6 LDB: ============== END OF LOAD BALANCING =============== 48176.6 LDB: =============== DONE WITH MIGRATION ================ 48176.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48176.9 LDB: Largest compute 138 load 0.038370 is 13.0% of average load 0.296008 LDB: Average compute 0.010187 is 3.4% of average load 0.296008 LDB: TIME 48176.9 LOAD: AVG 0.296008 MAX 0.318229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48176.9 LOAD: AVG 0.296008 MAX 0.318229 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48176.9 LOAD: AVG 0.296008 MAX 0.311996 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48176.9 LDB: =============== DONE WITH MIGRATION ================ 48176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46632500 -7.6412 -165.587 -626.791 -165.587 -567.29 201.926 -626.791 201.926 -59.8094 GPRESSURE: 46632500 -72.0216 -83.215 -458.38 -194.013 -496.832 172.635 -652.352 279.138 49.3497 PRESSAVG: 46632500 -14.5339 0.647882 -16.7784 0.647881 -9.08484 19.4386 -16.7784 19.4386 -15.7761 GPRESSAVG: 46632500 -15.084 1.52325 -14.9308 0.662214 -10.1202 19.3447 -16.1718 21.7633 -17.2868 TIMING: 46632500 CPU: 48176, 0.00840415/step Wall: 48176, 0.00840415/step, 7.86138 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46632500 1864.2648 10457.9074 6826.4762 87.3065 -67759.4872 -558.2124 0.0000 0.0000 21825.3660 -27256.3788 308.4253 -49081.7448 -27080.5395 308.7829 -211.5802 -173.1680 312427.8478 -13.1316 -14.1637 PRESSURE: 46633000 67.6138 38.8444 -57.4176 38.8444 -449.306 -89.1062 -57.4176 -89.1062 -282.976 GPRESSURE: 46633000 -31.054 -56.8009 -43.9227 -34.3081 -397.602 -59.2718 90.2449 37.8349 -222.884 PRESSAVG: 46633000 7.91538 14.0146 -28.3863 14.0146 6.71996 118.159 -28.3863 118.159 -17.6895 GPRESSAVG: 46633000 9.95897 9.95475 -29.2892 15.7161 6.81261 119.112 -28.0732 119.405 -16.7735 TIMING: 46633000 CPU: 48180.2, 0.00835195/step Wall: 48180.2, 0.00835195/step, 7.81139 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46633000 1867.9320 10241.3504 6865.0461 90.5561 -67415.9759 -721.2876 0.0000 0.0000 21911.7786 -27160.6003 309.6464 -49072.3789 -26986.5404 310.4466 -221.5559 -217.1798 312565.0654 -1.0181 -0.0006 PRESSURE: 46633500 -31.2882 -209.089 -100.083 -209.089 -87.1617 216.937 -100.083 216.937 187.955 GPRESSURE: 46633500 22.0347 -191.528 34.9473 -60.8899 -56.0679 281.223 100.061 -51.9019 120.828 PRESSAVG: 46633500 -61.0707 -6.65287 3.88593 -6.65287 26.8146 -1.41496 3.88593 -1.41496 -18.8589 GPRESSAVG: 46633500 -59.5768 -6.62588 5.43826 -6.37623 25.0224 -1.68725 0.00497923 -2.77699 -19.3038 TIMING: 46633500 CPU: 48184.4, 0.00835916/step Wall: 48184.4, 0.00835916/step, 7.81698 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46633500 1801.5906 10288.5843 6821.3768 72.6170 -67655.3002 -595.6884 0.0000 0.0000 21949.4966 -27317.3233 310.1794 -49266.8200 -27139.0707 310.2979 23.1685 28.9318 310958.8862 -17.7050 -17.9527 LDB: ============= START OF LOAD BALANCING ============== 48189.9 LDB: ============== END OF LOAD BALANCING =============== 48189.9 LDB: =============== DONE WITH MIGRATION ================ 48189.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48190.3 LDB: Largest compute 138 load 0.044467 is 15.0% of average load 0.296487 LDB: Average compute 0.010210 is 3.4% of average load 0.296487 LDB: TIME 48190.3 LOAD: AVG 0.296487 MAX 0.316453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48190.3 LOAD: AVG 0.296487 MAX 0.316453 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48190.3 LOAD: AVG 0.296487 MAX 0.311947 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48190.3 LDB: =============== DONE WITH MIGRATION ================ 48190.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46634000 140.616 137.946 233.61 137.946 -442.875 320.12 233.61 320.12 -138.134 GPRESSURE: 46634000 210.113 57.3803 183.019 22.2335 -449.402 487.727 -76.1574 227.424 -148.827 PRESSAVG: 46634000 43.1204 -25.2282 -7.05294 -25.2282 -3.03017 16.1715 -7.05294 16.1715 -16.6695 GPRESSAVG: 46634000 44.8659 -26.0514 -7.53733 -24.9247 -2.40099 15.213 -6.57961 13.77 -17.4178 TIMING: 46634000 CPU: 48188.6, 0.00836735/step Wall: 48188.6, 0.00836735/step, 7.82347 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46634000 1885.6112 10395.3441 6855.2217 89.9067 -67836.6591 -563.4211 0.0000 0.0000 21942.5494 -27231.4470 310.0812 -49173.9965 -27071.3193 310.2508 -146.7978 -129.3720 310374.5900 7.8069 8.3490 PRESSURE: 46634500 -427.34 -218.201 271.548 -218.201 6.10346 67.7059 271.548 67.7059 -536.597 GPRESSURE: 46634500 -413.463 -100.716 289.26 -313.608 110.77 -9.71855 163.338 148.827 -589.083 PRESSAVG: 46634500 62.704 -70.2077 -20.6358 -70.2077 9.6608 -1.50958 -20.6358 -1.50958 24.5501 GPRESSAVG: 46634500 60.712 -70.7556 -19.3681 -70.6457 9.29017 -1.64794 -18.9158 -0.968766 25.4689 TIMING: 46634500 CPU: 48192.7, 0.00836133/step Wall: 48192.7, 0.00836133/step, 7.81668 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46634500 1871.3869 10368.1495 6887.3966 86.6613 -67641.3757 -556.4883 0.0000 0.0000 21945.3086 -27038.9612 310.1202 -48984.2698 -26876.3612 311.2790 -319.2778 -297.2589 312018.9042 32.3050 31.8237 WRITING COORDINATES TO DCD FILE AT STEP 46635000 WRITING COORDINATES TO RESTART FILE AT STEP 46635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46635000 -345.976 -83.723 -255.983 -83.723 1.97021 70.9183 -255.983 70.9183 99.3506 GPRESSURE: 46635000 -155.396 -139.208 -466.973 -64.8308 -161.699 -27.614 -161.303 301.431 52.9441 PRESSAVG: 46635000 -48.7471 -18.4534 -29.1961 -18.4534 56.9966 -23.3354 -29.1961 -23.3354 -6.10305 GPRESSAVG: 46635000 -47.6551 -16.0119 -27.6934 -18.9896 55.3832 -23.697 -28.4161 -21.9004 -5.83737 TIMING: 46635000 CPU: 48196.9, 0.00830708/step Wall: 48196.9, 0.00830708/step, 7.76481 hours remaining, 3851.933594 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: 46635000 1906.0729 10413.3436 6878.1699 83.4841 -67573.7096 -573.7383 0.0000 0.0000 21974.0547 -26892.3228 310.5265 -48866.3775 -26725.9670 311.8636 -81.5518 -88.0501 312823.1000 0.7155 0.6302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46635000 PRESSURE: 46635500 -614.26 36.2038 403.123 36.2038 -1041.89 -342.727 403.123 -342.727 -359.578 GPRESSURE: 46635500 -567.947 -28.7059 154.595 -93.6004 -861.99 -113.191 353.469 -306.095 -543.435 PRESSAVG: 46635500 20.3804 -7.31535 -83.9415 -7.31535 -27.7447 32.4046 -83.9415 32.4046 12.7997 GPRESSAVG: 46635500 19.5143 -8.33238 -85.2492 -6.66296 -25.879 33.021 -85.2656 31.95 10.8783 TIMING: 46635500 CPU: 48201.1, 0.00839444/step Wall: 48201.1, 0.00839444/step, 7.84531 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46635500 1879.4283 10416.0901 6858.2948 80.1567 -67798.3695 -611.3204 0.0000 0.0000 21980.3648 -27195.3553 310.6156 -49175.7201 -27016.4900 311.4246 -671.9078 -657.7905 311579.1463 1.8118 1.5045 LDB: ============= START OF LOAD BALANCING ============== 48203.3 LDB: ============== END OF LOAD BALANCING =============== 48203.3 LDB: =============== DONE WITH MIGRATION ================ 48203.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48203.7 LDB: Largest compute 128 load 0.039761 is 13.4% of average load 0.297100 LDB: Average compute 0.010234 is 3.4% of average load 0.297100 LDB: TIME 48203.7 LOAD: AVG 0.2971 MAX 0.322037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48203.7 LOAD: AVG 0.2971 MAX 0.322037 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48203.7 LOAD: AVG 0.2971 MAX 0.313197 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48203.7 LDB: =============== DONE WITH MIGRATION ================ 48203.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46636000 532.125 117.192 -196.766 117.192 -91.5719 -236.492 -196.766 -236.492 345.354 GPRESSURE: 46636000 415.948 374.988 -255.821 110.816 38.04 -105.002 -151.223 -128.913 324.433 PRESSAVG: 46636000 43.6846 45.3539 -5.71472 45.3539 -61.666 3.11062 -5.71472 3.11062 -25.1077 GPRESSAVG: 46636000 41.9462 46.1993 -6.39384 44.1105 -63.0371 0.807189 -6.51602 2.06444 -23.0105 TIMING: 46636000 CPU: 48205.3, 0.008397/step Wall: 48205.3, 0.008397/step, 7.84653 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46636000 1884.3792 10315.0972 6902.6296 91.0155 -67882.7036 -524.9173 0.0000 0.0000 21883.7992 -27330.7002 309.2510 -49214.4994 -27162.9180 310.1395 261.9690 259.4736 310338.6890 -14.3630 -14.7005 PRESSURE: 46636500 -335.346 188.079 -47.9685 188.079 -663.84 -0.515764 -47.9685 -0.515764 124.72 GPRESSURE: 46636500 -400.081 272.182 -206.767 54.834 -501.729 -11.2184 34.6718 -110.657 113.596 PRESSAVG: 46636500 3.69778 -10.0268 -23.2703 -10.0268 -13.5117 -35.4894 -23.2703 -35.4894 1.49065 GPRESSAVG: 46636500 2.01332 -9.50178 -23.254 -10.5304 -12.5837 -35.1081 -22.7147 -36.0226 -0.436947 TIMING: 46636500 CPU: 48209.5, 0.00833474/step Wall: 48209.5, 0.00833474/step, 7.78719 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46636500 1903.6522 10418.8657 6886.7216 75.5296 -68104.6730 -521.6794 0.0000 0.0000 21763.1638 -27578.4195 307.5463 -49341.5833 -27413.2309 309.9531 -291.4886 -262.7383 311036.7056 -2.7744 -3.6691 PRESSURE: 46637000 1227.8 -90.7472 90.7909 -90.7472 472.675 -120.441 90.7909 -120.441 470.179 GPRESSURE: 46637000 1256.26 -25.4355 70.6871 -412.542 423.747 -135.489 -76.1405 71.9564 591.148 PRESSAVG: 46637000 106.713 -35.9062 42.4417 -35.9062 -115.236 39.5344 42.4417 39.5344 -12.8186 GPRESSAVG: 46637000 106.501 -37.775 42.8263 -39.1473 -116.771 37.7183 41.7331 42.7815 -11.8327 TIMING: 46637000 CPU: 48213.7, 0.00846029/step Wall: 48213.7, 0.00846029/step, 7.90332 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46637000 1895.9565 10335.2680 6860.2152 78.5433 -68132.0563 -450.4133 0.0000 0.0000 21891.2010 -27521.2856 309.3556 -49412.4866 -27361.1440 309.4440 723.5512 757.0515 310370.5600 -7.1140 -7.3676 LDB: ============= START OF LOAD BALANCING ============== 48216.8 LDB: ============== END OF LOAD BALANCING =============== 48216.8 LDB: =============== DONE WITH MIGRATION ================ 48216.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48217.1 LDB: Largest compute 138 load 0.040376 is 13.6% of average load 0.296508 LDB: Average compute 0.010190 is 3.4% of average load 0.296508 LDB: TIME 48217.1 LOAD: AVG 0.296508 MAX 0.326304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48217.1 LOAD: AVG 0.296508 MAX 0.326304 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48217.1 LOAD: AVG 0.296508 MAX 0.312737 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48217.1 LDB: =============== DONE WITH MIGRATION ================ 48217.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46637500 49.3937 448.961 399.125 448.961 75.6521 181.866 399.125 181.866 217.532 GPRESSURE: 46637500 -15.0298 520.063 509.013 269.67 307.811 212.932 342.464 421.604 137.375 PRESSAVG: 46637500 73.7024 -54.8057 -5.16322 -54.8057 -58.6791 18.4306 -5.16322 18.4306 -24.5715 GPRESSAVG: 46637500 72.3688 -52.9549 -7.14699 -53.1504 -54.9068 18.1246 -5.51649 18.1859 -26.7953 TIMING: 46637500 CPU: 48217.9, 0.00837034/step Wall: 48217.9, 0.00837034/step, 7.81813 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46637500 1821.0483 10246.7359 6925.0974 86.9453 -67823.1411 -653.4712 0.0000 0.0000 21832.9095 -27563.8758 308.5319 -49396.7854 -27389.9594 308.7136 114.1927 143.3853 310216.4648 -3.1827 -3.1111 PRESSURE: 46638000 -24.5856 333.134 -138.015 333.134 -411.956 -514.104 -138.015 -514.104 -445.551 GPRESSURE: 46638000 62.393 373.883 -117.904 391.813 -405.789 -381.979 -53.5831 -487.001 -478.84 PRESSAVG: 46638000 41.5892 -42.8767 6.02579 -42.8767 -61.2482 -39.7144 6.02579 -39.7144 0.264498 GPRESSAVG: 46638000 39.9392 -44.4204 5.38708 -42.0769 -57.6495 -40.2911 7.12857 -36.3907 -1.72927 TIMING: 46638000 CPU: 48222.1, 0.00840084/step Wall: 48222.1, 0.00840084/step, 7.84545 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46638000 1869.9575 10333.8575 6923.7568 82.7818 -67861.6942 -575.5614 0.0000 0.0000 22081.6968 -27145.2052 312.0476 -49226.9020 -26961.5359 309.1477 -294.0311 -274.0785 311383.9570 -6.4648 -6.4799 PRESSURE: 46638500 671.96 243.871 -20.4316 243.871 753.042 11.7459 -20.4316 11.7459 172.772 GPRESSURE: 46638500 635.399 101.965 -45.248 111.736 778.207 117.892 84.7737 145.223 184.272 PRESSAVG: 46638500 52.7759 -21.7183 4.72147 -21.7183 -44.4292 23.0196 4.72147 23.0196 3.41921 GPRESSAVG: 46638500 51.7963 -23.205 4.3653 -21.3654 -44.1048 25.4941 6.59904 22.683 3.96353 TIMING: 46638500 CPU: 48226.3, 0.00843609/step Wall: 48226.3, 0.00843609/step, 7.8772 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46638500 1823.1976 10484.8690 6883.5560 88.0023 -68032.8490 -477.2276 0.0000 0.0000 21919.3170 -27311.1348 309.7529 -49230.4518 -27148.7838 311.2428 532.5912 532.6260 309501.7484 3.9220 3.8850 LDB: ============= START OF LOAD BALANCING ============== 48230.2 LDB: ============== END OF LOAD BALANCING =============== 48230.2 LDB: =============== DONE WITH MIGRATION ================ 48230.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48230.5 LDB: Largest compute 134 load 0.038369 is 12.9% of average load 0.297383 LDB: Average compute 0.010218 is 3.4% of average load 0.297383 LDB: TIME 48230.5 LOAD: AVG 0.297383 MAX 0.325228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48230.6 LOAD: AVG 0.297383 MAX 0.325228 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48230.6 LOAD: AVG 0.297383 MAX 0.312712 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48230.6 LDB: =============== DONE WITH MIGRATION ================ 48230.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46639000 116.679 388.173 173.592 388.173 -439.929 -68.8543 173.592 -68.8543 -52.2448 GPRESSURE: 46639000 158.059 143.939 139.707 516.282 -310.702 -44.8118 231.432 -232.406 -192.432 PRESSAVG: 46639000 37.6229 -42.8912 34.3421 -42.8912 -25.2519 -23.1123 34.3421 -23.1123 -13.3638 GPRESSAVG: 46639000 37.3596 -41.1598 33.2796 -43.0553 -25.8697 -23.1113 34.6548 -23.985 -14.025 TIMING: 46639000 CPU: 48230.5, 0.00839328/step Wall: 48230.5, 0.00839328/step, 7.83606 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46639000 1854.5950 10437.4507 6839.7988 85.8654 -67783.5582 -538.6938 0.0000 0.0000 21916.7178 -27187.8243 309.7162 -49104.5421 -27019.1561 310.1726 -125.1651 -115.0250 310656.0398 -0.3309 -0.8450 PRESSURE: 46639500 -92.1084 184.958 -182.112 184.958 -124.375 96.994 -182.112 96.994 -958.475 GPRESSURE: 46639500 -141.095 199.397 -77.7177 223.802 -25.6071 81.0519 -14.2873 -38.9855 -954.493 PRESSAVG: 46639500 71.3746 -53.6774 4.28249 -53.6774 -32.3114 -106.906 4.28249 -106.906 6.6842 GPRESSAVG: 46639500 74.3399 -51.5025 4.02855 -54.714 -32.6078 -104.823 4.1701 -105.454 6.18062 TIMING: 46639500 CPU: 48234.7, 0.00832531/step Wall: 48234.7, 0.00832531/step, 7.77145 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46639500 1919.7265 10398.6017 6834.4334 87.8158 -67974.0923 -598.9452 0.0000 0.0000 21938.5818 -27393.8783 310.0252 -49332.4601 -27221.2869 310.0262 -391.6528 -373.7318 310132.4885 15.2492 15.9709 WRITING COORDINATES TO DCD FILE AT STEP 46640000 WRITING COORDINATES TO RESTART FILE AT STEP 46640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46640000 -247.077 -45.8322 -343.216 -45.8322 340.406 -364.263 -343.216 -364.263 -349.336 GPRESSURE: 46640000 -222.772 -91.5285 -215.983 -56.5209 300.414 -358.091 -426.561 -389.447 -289.412 PRESSAVG: 46640000 20.9753 -24.4029 74.2492 -24.4029 -24.0104 -70.246 74.2492 -70.246 6.54966 GPRESSAVG: 46640000 20.2761 -28.0818 75.587 -22.9625 -24.5641 -71.8464 73.2662 -67.9442 7.69105 TIMING: 46640000 CPU: 48238.9, 0.00840385/step Wall: 48238.9, 0.00840385/step, 7.8436 hours remaining, 3851.933594 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: 46640000 1914.5664 10346.4026 6900.0653 90.6167 -67721.8372 -639.5549 0.0000 0.0000 21877.1798 -27232.5612 309.1575 -49109.7411 -27056.6212 309.5858 -85.3356 -70.5900 310930.0067 1.1715 1.1343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46640000 LDB: ============= START OF LOAD BALANCING ============== 48243.6 LDB: ============== END OF LOAD BALANCING =============== 48243.6 LDB: =============== DONE WITH MIGRATION ================ 48243.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48243.9 LDB: Largest compute 754 load 0.038785 is 13.1% of average load 0.296926 LDB: Average compute 0.010222 is 3.4% of average load 0.296926 LDB: TIME 48243.9 LOAD: AVG 0.296926 MAX 0.32365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48243.9 LOAD: AVG 0.296926 MAX 0.32365 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48243.9 LOAD: AVG 0.296926 MAX 0.313091 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48244 LDB: =============== DONE WITH MIGRATION ================ 48244 Info: useSync: 1 useProxySync: 0 PRESSURE: 46640500 309.965 -180.704 139.345 -180.704 59.9677 -267.389 139.345 -267.389 47.7991 GPRESSURE: 46640500 333.061 -131.762 -62.9213 9.99925 241.843 -483.889 -86.1339 -130.764 -33.8007 PRESSAVG: 46640500 36.1829 -45.1444 -13.6251 -45.1444 -51.9615 -4.21406 -13.6251 -4.21406 -7.75204 GPRESSAVG: 46640500 36.8178 -43.5516 -14.1834 -45.47 -51.3529 -2.81009 -11.9555 -5.67488 -8.42803 TIMING: 46640500 CPU: 48243.1, 0.00841102/step Wall: 48243.1, 0.00841102/step, 7.84912 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46640500 1840.0029 10335.1647 6866.2864 88.4628 -67819.9096 -546.6314 0.0000 0.0000 21907.2480 -27329.3763 309.5824 -49236.6243 -27159.1499 310.3411 139.2441 180.3680 309961.2591 -7.8436 -7.6544 PRESSURE: 46641000 525.916 -232.255 13.0042 -232.255 205.539 -204.637 13.0042 -204.637 959.405 GPRESSURE: 46641000 499.687 -89.8989 9.38946 -364.267 247.031 -177.255 62.6942 -194.279 906.603 PRESSAVG: 46641000 29.42 -25.57 30.9963 -25.57 -44.1943 -44.3127 30.9963 -44.3127 -5.60989 GPRESSAVG: 46641000 27.9433 -25.7473 29.5409 -27.2444 -46.0924 -40.8385 30.3063 -47.128 -5.87933 TIMING: 46641000 CPU: 48247.3, 0.00838546/step Wall: 48247.3, 0.00838546/step, 7.8241 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46641000 1878.1916 10396.6805 6883.6014 86.7788 -67733.9805 -497.4825 0.0000 0.0000 21969.7172 -27016.4935 310.4652 -48986.2107 -26845.6984 310.5760 563.6198 551.1072 309915.5712 -6.7947 -8.0095 PRESSURE: 46641500 377.54 -5.00774 -48.4132 -5.00774 -94.1088 606.193 -48.4132 606.193 100.851 GPRESSURE: 46641500 333.893 -111.946 -38.79 263.449 -74.2734 492.41 42.8925 512.836 154.147 PRESSAVG: 46641500 23.1259 -5.79604 -33.2657 -5.79604 -62.1649 21.0934 -33.2657 21.0934 7.5876 GPRESSAVG: 46641500 21.4084 -5.86061 -30.7627 -6.2958 -62.2615 19.0999 -34.8397 21.5397 8.42164 TIMING: 46641500 CPU: 48251.4, 0.0083492/step Wall: 48251.4, 0.00834919/step, 7.7891 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46641500 1931.6097 10511.7034 6885.2061 76.7256 -67625.7894 -760.4303 0.0000 0.0000 21962.5586 -27018.4163 310.3640 -48980.9749 -26846.4050 310.7729 128.0942 137.9223 309854.9768 -10.4838 -10.8105 LDB: ============= START OF LOAD BALANCING ============== 48257 LDB: ============== END OF LOAD BALANCING =============== 48257 LDB: =============== DONE WITH MIGRATION ================ 48257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48257.3 LDB: Largest compute 1466 load 0.038370 is 12.9% of average load 0.298043 LDB: Average compute 0.010268 is 3.4% of average load 0.298043 LDB: TIME 48257.3 LOAD: AVG 0.298043 MAX 0.323088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48257.4 LOAD: AVG 0.298043 MAX 0.323088 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48257.4 LOAD: AVG 0.298043 MAX 0.313964 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48257.4 LDB: =============== DONE WITH MIGRATION ================ 48257.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46642000 -271.426 6.95211 169.649 6.95211 -547.297 241.202 169.649 241.202 251.243 GPRESSURE: 46642000 -174.128 33.3017 238.736 144.726 -353.073 302.299 224.649 140.162 124.537 PRESSAVG: 46642000 61.2857 -41.1562 16.8231 -41.1562 -33.9913 -16.867 16.8231 -16.867 3.01841 GPRESSAVG: 46642000 61.3442 -43.3309 16.4017 -40.5545 -36.1207 -16.0364 16.6462 -17.9448 3.05598 TIMING: 46642000 CPU: 48255.6, 0.00840466/step Wall: 48255.6, 0.00840466/step, 7.83968 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46642000 1787.0994 10341.6173 6850.5657 79.0394 -67664.6731 -720.3871 0.0000 0.0000 21978.7595 -27347.9790 310.5929 -49326.7384 -27171.9084 311.6029 -189.1600 -134.2213 309853.7325 10.1043 9.4265 PRESSURE: 46642500 205.956 191.769 -23.0467 191.769 -390.824 130.344 -23.0467 130.344 -462.609 GPRESSURE: 46642500 172.917 203.378 173.184 232.555 -430.697 32.6137 -130.471 103.07 -393.684 PRESSAVG: 46642500 15.0608 49.077 7.74926 49.077 -27.2139 53.1918 7.74926 53.1918 -20.4431 GPRESSAVG: 46642500 15.1163 49.237 7.59315 46.5877 -26.3151 54.2359 8.54307 54.623 -21.1254 TIMING: 46642500 CPU: 48259.8, 0.00832502/step Wall: 48259.8, 0.00832502/step, 7.76424 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46642500 1869.3040 10400.1793 6919.3617 86.7630 -67942.1846 -534.5386 0.0000 0.0000 21978.4426 -27222.6726 310.5885 -49201.1151 -27046.7756 310.1596 -215.8255 -217.1545 311100.1324 -10.8654 -10.7747 PRESSURE: 46643000 122.881 -241.918 -376.835 -241.918 299.202 204.115 -376.835 204.115 140.893 GPRESSURE: 46643000 155.604 -165.501 -418.002 -88.1182 194.378 279.554 -243.26 26.2225 316.108 PRESSAVG: 46643000 40.0716 -31.9562 27.2612 -31.9562 -62.8591 41.46 27.2612 41.46 21.1883 GPRESSAVG: 46643000 42.5607 -31.3726 30.4163 -30.6238 -62.5152 42.1493 25.6846 41.0038 19.8676 TIMING: 46643000 CPU: 48264, 0.00837123/step Wall: 48264, 0.00837123/step, 7.80617 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46643000 1871.5187 10316.5128 6859.2933 74.7009 -67727.9579 -540.3499 0.0000 0.0000 22142.8606 -27003.4215 312.9119 -49146.2821 -26836.2289 310.1990 187.6584 222.0303 311442.7788 -0.5331 -0.0290 PRESSURE: 46643500 437.127 -15.8043 -56.386 -15.8043 166.953 -174.966 -56.386 -174.966 -547.606 GPRESSURE: 46643500 470.898 -141.352 74.9639 -14.7331 258.042 -181.652 -192.182 -190.896 -674.267 PRESSAVG: 46643500 49.6195 14.9406 -74.2318 14.9406 -13.0537 75.5294 -74.2318 75.5294 1.90767 GPRESSAVG: 46643500 47.7132 14.3875 -73.3579 14.1041 -12.0392 75.6967 -72.9653 73.9825 2.43861 TIMING: 46643500 CPU: 48268.2, 0.00839947/step Wall: 48268.2, 0.00839947/step, 7.83134 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46643500 1900.5386 10356.7221 6895.8463 86.8523 -67747.0455 -705.1004 0.0000 0.0000 22044.0721 -27168.1145 311.5159 -49212.1866 -26981.3578 311.5916 18.8245 18.2244 310320.7285 12.8245 12.7042 LDB: ============= START OF LOAD BALANCING ============== 48270.4 LDB: ============== END OF LOAD BALANCING =============== 48270.4 LDB: =============== DONE WITH MIGRATION ================ 48270.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48270.7 LDB: Largest compute 2936 load 0.039713 is 13.4% of average load 0.297009 LDB: Average compute 0.010235 is 3.4% of average load 0.297009 LDB: TIME 48270.7 LOAD: AVG 0.297009 MAX 0.320538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48270.8 LOAD: AVG 0.297009 MAX 0.320538 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48270.8 LOAD: AVG 0.297009 MAX 0.313172 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48270.8 LDB: =============== DONE WITH MIGRATION ================ 48270.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46644000 708.956 -309.423 -99.3866 -309.423 86.7022 -62.5463 -99.3866 -62.5463 564.228 GPRESSURE: 46644000 599.595 -283.939 -8.29764 -384.268 257.028 -106.245 17.5135 0.785305 523.383 PRESSAVG: 46644000 22.1701 -40.94 7.53359 -40.94 18.2805 -7.18327 7.53359 -7.18327 7.12593 GPRESSAVG: 46644000 23.4209 -42.8118 6.2279 -40.6425 17.4103 -8.77456 7.23546 -4.52122 7.55252 TIMING: 46644000 CPU: 48272.4, 0.00839146/step Wall: 48272.4, 0.00839146/step, 7.82271 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46644000 1847.6673 10245.2570 6853.5316 85.3433 -68129.1946 -400.9346 0.0000 0.0000 22201.5770 -27296.7530 313.7417 -49498.3300 -27122.5109 310.6489 453.2954 460.0018 310448.4704 15.8588 16.1279 PRESSURE: 46644500 -759.297 294.38 -140.363 294.38 -11.7917 -167.215 -140.363 -167.215 405.145 GPRESSURE: 46644500 -684.866 508.867 -201.481 382.761 -24.9497 -235.665 33.6719 -83.4151 348.442 PRESSAVG: 46644500 55.0467 28.3394 -44.1596 28.3394 -43.3544 -19.1082 -44.1596 -19.1082 -13.2989 GPRESSAVG: 46644500 55.0786 30.2563 -43.3226 27.9874 -46.409 -18.1502 -45.5253 -21.5811 -12.2655 TIMING: 46644500 CPU: 48276.5, 0.00830211/step Wall: 48276.5, 0.00830211/step, 7.73826 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46644500 1866.9375 10380.3913 6816.0182 84.4719 -67836.4020 -602.3431 0.0000 0.0000 22070.9762 -27219.9500 311.8961 -49290.9261 -27052.5358 310.0298 -121.9810 -120.4579 310308.7388 -0.5355 -1.1986 WRITING COORDINATES TO DCD FILE AT STEP 46645000 WRITING COORDINATES TO RESTART FILE AT STEP 46645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46645000 28.337 80.6459 -323.959 80.6459 -150.703 380.459 -323.959 380.459 -174.056 GPRESSURE: 46645000 134.712 41.9745 -127.061 11.6801 -202.788 112.45 -200.221 300.945 -174.341 PRESSAVG: 46645000 11.4061 29.5562 -30.6991 29.5562 -82.8778 -5.9025 -30.6991 -5.9025 23.3273 GPRESSAVG: 46645000 9.42505 28.8781 -29.1169 28.9457 -81.2473 -6.11191 -31.5725 -7.28172 23.2191 TIMING: 46645000 CPU: 48280.7, 0.00837814/step Wall: 48280.7, 0.00837814/step, 7.80796 hours remaining, 3851.933594 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: 46645000 1842.3380 10329.9387 6883.1100 82.7011 -67613.3220 -741.5247 0.0000 0.0000 21892.2364 -27324.5225 309.3702 -49216.7588 -27150.3636 309.1243 -98.8074 -80.8057 310655.7963 -16.0481 -16.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46645000 LDB: ============= START OF LOAD BALANCING ============== 48283.8 LDB: ============== END OF LOAD BALANCING =============== 48283.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48283.8 LDB: ============= START OF LOAD BALANCING ============== 48284.1 LDB: Largest compute 2936 load 0.039346 is 13.3% of average load 0.296551 LDB: Average compute 0.010222 is 3.4% of average load 0.296551 LDB: TIME 48284.1 LOAD: AVG 0.296551 MAX 0.324825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48284.1 LOAD: AVG 0.296551 MAX 0.324825 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48284.1 LOAD: AVG 0.296551 MAX 0.311691 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48284.1 LDB: =============== DONE WITH MIGRATION ================ 48284.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46645500 -596.338 -97.5928 -104.174 -97.5928 -869.491 70.1086 -104.174 70.1086 -152.634 GPRESSURE: 46645500 -552.226 12.725 -105.621 64.2306 -782.158 162.237 -42.2786 2.72754 -271.064 PRESSAVG: 46645500 33.9195 20.4965 -68.1204 20.4965 -69.3956 0.303347 -68.1204 0.303347 20.2693 GPRESSAVG: 46645500 33.9806 21.9917 -70.3423 22.9017 -70.2996 -0.86416 -64.9394 2.27404 19.9814 TIMING: 46645500 CPU: 48284.9, 0.00838117/step Wall: 48284.9, 0.00838117/step, 7.80962 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46645500 1842.2989 10396.9105 6871.1206 83.6049 -67478.1971 -853.4336 0.0000 0.0000 21744.2736 -27393.4221 307.2793 -49137.6957 -27223.3843 308.3943 -539.4877 -535.1494 311303.6411 -5.0689 -5.4459 PRESSURE: 46646000 -109.277 -369.33 -251.221 -369.33 361.066 -135.914 -251.221 -135.914 -197.771 GPRESSURE: 46646000 -128.01 -164.545 -327.728 -300.716 357.059 -69.7055 -499.452 20.4802 -204.571 PRESSAVG: 46646000 55.2345 76.5246 -37.629 76.5246 4.40555 -37.1907 -37.629 -37.1907 -9.40989 GPRESSAVG: 46646000 55.2 74.7196 -36.6264 75.1248 4.45636 -37.0393 -38.4365 -35.6107 -8.73919 TIMING: 46646000 CPU: 48289.1, 0.00840509/step Wall: 48289.1, 0.00840509/step, 7.83074 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46646000 1907.5610 10415.4917 6904.4597 76.4993 -67721.6423 -771.2396 0.0000 0.0000 21840.2812 -27348.5890 308.6360 -49188.8702 -27185.9144 309.4398 18.0063 8.1591 310518.4780 16.7434 16.9724 PRESSURE: 46646500 -143.496 278.773 -80.7829 278.773 -543.467 -88.2238 -80.7829 -88.2238 754.618 GPRESSURE: 46646500 -79.4364 144.061 78.31 298.192 -387.831 -15.9074 -128.945 -104.072 629.068 PRESSAVG: 46646500 29.7572 16.0068 -44.4045 16.0068 -46.9027 -19.6318 -44.4045 -19.6318 4.3878 GPRESSAVG: 46646500 30.6502 15.8852 -45.9937 14.3679 -48.1506 -22.2545 -44.4695 -22.7972 5.26132 TIMING: 46646500 CPU: 48293.3, 0.00842923/step Wall: 48293.3, 0.00842923/step, 7.85206 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46646500 1918.8505 10339.7349 6861.2045 91.0792 -67743.0262 -648.6193 0.0000 0.0000 21756.6461 -27424.1302 307.4542 -49180.7763 -27256.4564 309.6429 22.5517 53.9335 309928.7950 -4.2526 -4.0797 LDB: ============= START OF LOAD BALANCING ============== 48297.2 LDB: ============== END OF LOAD BALANCING =============== 48297.2 LDB: =============== DONE WITH MIGRATION ================ 48297.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48297.6 LDB: Largest compute 1444 load 0.038645 is 13.0% of average load 0.298182 LDB: Average compute 0.010249 is 3.4% of average load 0.298182 LDB: TIME 48297.6 LOAD: AVG 0.298182 MAX 0.342878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48297.6 LOAD: AVG 0.298182 MAX 0.342878 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48297.6 LOAD: AVG 0.298182 MAX 0.314371 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48297.6 LDB: =============== DONE WITH MIGRATION ================ 48297.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46647000 250.985 157.808 -237.825 157.808 658.58 -80.9301 -237.825 -80.9301 128.555 GPRESSURE: 46647000 305.186 267.237 -288.401 -75.5938 607.926 33.4785 -119.18 -21.0926 99.4783 PRESSAVG: 46647000 66.7415 34.8432 -74.0693 34.8432 -78.0639 -62.4353 -74.0693 -62.4353 -22.3766 GPRESSAVG: 46647000 67.2032 32.4825 -72.6925 36.326 -79.1523 -61.1963 -74.7122 -62.5276 -22.7449 TIMING: 46647000 CPU: 48297.5, 0.00844556/step Wall: 48297.5, 0.00844556/step, 7.8661 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46647000 1805.5110 10341.9250 6860.7259 94.2283 -67942.1595 -439.2895 0.0000 0.0000 21973.7122 -27305.3465 310.5216 -49279.0587 -27134.2823 309.9191 346.0398 337.5300 310008.4895 -11.2330 -11.5647 PRESSURE: 46647500 161.829 68.7235 -159.453 68.7235 -4.83596 -279.46 -159.453 -279.46 570.89 GPRESSURE: 46647500 132.787 176.003 -357.423 236.512 190.586 -183.446 -149.075 -221.441 480.664 PRESSAVG: 46647500 31.4833 46.6011 -61.4088 46.6011 -9.37869 -10.29 -61.4088 -10.29 22.1362 GPRESSAVG: 46647500 30.8775 46.0714 -61.3487 45.1117 -10.4037 -9.99901 -61.6125 -12.7004 24.1397 TIMING: 46647500 CPU: 48301.7, 0.00837411/step Wall: 48301.7, 0.00837411/step, 7.79839 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46647500 1877.9517 10330.4453 6931.0872 88.8827 -67913.8166 -499.3554 0.0000 0.0000 21926.1338 -27258.6714 309.8493 -49184.8052 -27083.2822 310.5572 242.6279 268.0123 309765.8406 14.7469 14.8712 PRESSURE: 46648000 -400.236 253.191 -87.6823 253.191 -294.98 -159.994 -87.6823 -159.994 -256.591 GPRESSURE: 46648000 -448.22 84.813 -126.825 251.727 -209.367 -156.931 -139.934 -419.02 -229.628 PRESSAVG: 46648000 31.5731 5.91419 29.7763 5.91419 -19.5148 -59.2045 29.7763 -59.2045 -20.3692 GPRESSAVG: 46648000 29.2333 4.87312 30.525 7.89821 -19.2541 -57.2121 28.4519 -59.0489 -19.5066 TIMING: 46648000 CPU: 48305.9, 0.00833884/step Wall: 48305.9, 0.00833884/step, 7.76438 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46648000 1872.2633 10412.0972 6870.9523 79.8838 -67757.1792 -784.8468 0.0000 0.0000 21919.1926 -27387.6369 309.7512 -49306.8295 -27218.9719 310.7423 -317.2690 -295.7384 310543.5116 -2.7703 -3.1758 LDB: ============= START OF LOAD BALANCING ============== 48310.7 LDB: ============== END OF LOAD BALANCING =============== 48310.7 LDB: =============== DONE WITH MIGRATION ================ 48310.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48311 LDB: Largest compute 754 load 0.043979 is 14.8% of average load 0.296176 LDB: Average compute 0.010196 is 3.4% of average load 0.296176 LDB: TIME 48311 LOAD: AVG 0.296176 MAX 0.321666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48311 LOAD: AVG 0.296176 MAX 0.321666 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48311 LOAD: AVG 0.296176 MAX 0.312165 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48311 LDB: =============== DONE WITH MIGRATION ================ 48311 Info: useSync: 1 useProxySync: 0 PRESSURE: 46648500 360.557 -304.701 -150.316 -304.701 812.865 112.34 -150.316 112.34 -206.743 GPRESSURE: 46648500 366.378 -368.537 -54.8947 -107.345 943.75 112.362 -159.742 -109.886 -234.831 PRESSAVG: 46648500 24.1238 16.1766 25.164 16.1766 -57.4529 29.6272 25.164 29.6272 -25.999 GPRESSAVG: 46648500 24.9146 17.6436 25.443 15.3059 -57.926 28.2076 27.047 28.8734 -25.4287 TIMING: 46648500 CPU: 48310.1, 0.00840225/step Wall: 48310.1, 0.00840225/step, 7.82227 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46648500 1842.5300 10283.9110 6814.7030 84.4574 -67996.7906 -579.1409 0.0000 0.0000 21841.2767 -27709.0534 308.6501 -49550.3300 -27539.0998 308.6336 322.2262 358.4323 311445.7426 -19.7760 -19.4800 PRESSURE: 46649000 126.126 -131.697 409.847 -131.697 317.797 -104.561 409.847 -104.561 1075.25 GPRESSURE: 46649000 350.459 77.7737 443.256 -74.7312 196.102 -94.1271 197.946 -141.927 1111.61 PRESSAVG: 46649000 56.0931 62.6312 100.138 62.6312 -6.81886 -7.73231 100.138 -7.73231 10.4584 GPRESSAVG: 46649000 56.2567 62.2299 100.794 62.1555 -7.77033 -8.04056 98.7157 -9.30041 10.0189 TIMING: 46649000 CPU: 48314.3, 0.00840369/step Wall: 48314.3, 0.00840369/step, 7.82244 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46649000 1840.6720 10322.3432 6812.3803 86.5341 -67867.7506 -423.4094 0.0000 0.0000 21899.1046 -27330.1258 309.4673 -49229.2304 -27178.1148 309.1178 506.3898 552.7251 310656.2319 19.9109 19.5018 PRESSURE: 46649500 859.127 -132.794 76.4372 -132.794 -377.65 -144.858 76.4372 -144.858 -266.237 GPRESSURE: 46649500 717.921 -56.1514 -1.37625 -10.4827 -352.835 -178.025 -27.3333 -46.9129 -74.5935 PRESSAVG: 46649500 24.5939 73.6312 21.0266 73.6312 -21.0409 -61.8039 21.0266 -61.8039 -23.0155 GPRESSAVG: 46649500 25.9779 74.1039 21.0992 73.0739 -23.281 -62.4365 23.4679 -60.6531 -22.4035 TIMING: 46649500 CPU: 48318.5, 0.008399/step Wall: 48318.5, 0.008399/step, 7.8169 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46649500 1883.6545 10291.8895 6839.9251 87.9044 -67566.2428 -691.8815 0.0000 0.0000 21928.1571 -27226.5936 309.8779 -49154.7508 -27051.8723 310.7218 71.7467 96.8309 310488.9433 -6.4875 -6.5689 LDB: ============= START OF LOAD BALANCING ============== 48324.1 LDB: ============== END OF LOAD BALANCING =============== 48324.1 LDB: =============== DONE WITH MIGRATION ================ 48324.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48324.4 LDB: Largest compute 2936 load 0.041245 is 13.9% of average load 0.296651 LDB: Average compute 0.010237 is 3.5% of average load 0.296651 LDB: TIME 48324.4 LOAD: AVG 0.296651 MAX 0.321426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48324.4 LOAD: AVG 0.296651 MAX 0.321426 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48324.4 LOAD: AVG 0.296651 MAX 0.312364 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48324.4 LDB: =============== DONE WITH MIGRATION ================ 48324.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46650000 WRITING COORDINATES TO RESTART FILE AT STEP 46650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46650000 266.349 -155.845 386.857 -155.845 96.9908 135.761 386.857 135.761 -43.4648 GPRESSURE: 46650000 183.895 78.7536 365.73 16.8849 2.01772 51.232 345.691 198.916 127.222 PRESSAVG: 46650000 14.9541 -34.1523 36.6057 -34.1523 -23.4311 -2.72885 36.6057 -2.72885 -1.61846 GPRESSAVG: 46650000 15.2009 -31.6918 35.9433 -33.144 -22.7289 -4.04771 35.6342 -3.50273 -1.41384 TIMING: 46650000 CPU: 48322.7, 0.00842221/step Wall: 48322.7, 0.00842221/step, 7.83734 hours remaining, 3851.933594 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: 46650000 1820.1876 10429.3926 6862.5770 87.5470 -67833.3665 -521.7912 0.0000 0.0000 22143.4498 -27012.0037 312.9203 -49155.4536 -26838.5919 311.8852 106.6250 104.3782 310784.0691 -3.3652 -2.9806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46650000 PRESSURE: 46650500 852.582 -492.557 -61.2243 -492.557 306.399 323.147 -61.2243 323.147 -92.3118 GPRESSURE: 46650500 680.918 -517.005 4.34044 -317.506 508.298 116.702 -1.3793 338.413 -77.2475 PRESSAVG: 46650500 12.4176 7.07588 -9.07049 7.07588 -8.61198 115.474 -9.07049 115.474 15.8582 GPRESSAVG: 46650500 12.4752 5.60316 -10.0012 9.56434 -8.2501 117.179 -9.79333 116.201 16.2146 TIMING: 46650500 CPU: 48326.9, 0.0083815/step Wall: 48326.9, 0.0083815/step, 7.79829 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46650500 1833.2559 10389.4757 6827.4750 80.6938 -67998.9658 -626.5581 0.0000 0.0000 22058.1232 -27436.5004 311.7145 -49494.6236 -27260.6668 310.9794 355.5563 370.6560 308326.6120 6.5546 6.8132 PRESSURE: 46651000 245.261 106.774 -13.6439 106.774 -218.618 152.135 -13.6439 152.135 171.231 GPRESSURE: 46651000 244.532 97.0052 -21.3373 -15.4404 -183.048 194.297 -1.02808 66.7531 183.285 PRESSAVG: 46651000 26.7891 53.4487 -17.8655 53.4487 -6.21558 27.5545 -17.8655 27.5545 -23.2127 GPRESSAVG: 46651000 27.0842 53.3982 -18.2893 52.2243 -4.69295 26.8078 -18.2829 26.6807 -22.8831 TIMING: 46651000 CPU: 48331.1, 0.00837596/step Wall: 48331.1, 0.00837596/step, 7.79197 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46651000 1819.6167 10179.8156 6842.8136 73.2998 -68056.0756 -501.9635 0.0000 0.0000 22046.4816 -27596.0117 311.5500 -49642.4934 -27415.4705 309.0548 65.9578 81.5896 310210.5873 -0.8797 -0.1640 PRESSURE: 46651500 -299.634 192.519 -206.366 192.519 -474.713 -225.513 -206.366 -225.513 -914.926 GPRESSURE: 46651500 -393.102 106.144 -16.0532 238.218 -362.016 -103.695 -325.19 -407.799 -925.366 PRESSAVG: 46651500 -54.4253 27.0498 -23.5477 27.0498 75.3986 3.17368 -23.5477 3.17368 13.5721 GPRESSAVG: 46651500 -53.1283 27.197 -21.5847 26.3047 74.3839 3.72906 -22.9831 5.17048 11.2137 TIMING: 46651500 CPU: 48335.3, 0.00835799/step Wall: 48335.3, 0.00835799/step, 7.77409 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46651500 1880.9144 10333.5662 6802.1723 91.2894 -67466.4849 -896.7928 0.0000 0.0000 21765.0898 -27490.2455 307.5735 -49255.3353 -27307.2440 308.2558 -563.0912 -560.1614 312121.2168 11.5151 10.8231 LDB: ============= START OF LOAD BALANCING ============== 48337.5 LDB: ============== END OF LOAD BALANCING =============== 48337.5 LDB: =============== DONE WITH MIGRATION ================ 48337.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48337.8 LDB: Largest compute 754 load 0.039455 is 13.3% of average load 0.295847 LDB: Average compute 0.010199 is 3.4% of average load 0.295847 LDB: TIME 48337.8 LOAD: AVG 0.295847 MAX 0.319455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48337.8 LOAD: AVG 0.295847 MAX 0.319455 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48337.8 LOAD: AVG 0.295847 MAX 0.311898 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48337.8 LDB: =============== DONE WITH MIGRATION ================ 48337.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46652000 89.3342 -130.442 3.49874 -130.442 214.696 -281.947 3.49874 -281.947 261.456 GPRESSURE: 46652000 199.864 -189.006 110.519 -68.6143 207.654 -354.095 -196.011 -90.7697 208.683 PRESSAVG: 46652000 13.1881 118.988 16.7386 118.988 -49.6262 43.4966 16.7386 43.4966 -2.69775 GPRESSAVG: 46652000 13.6231 117.602 17.9683 119.022 -49.1185 41.3664 15.5434 43.5926 -2.53192 TIMING: 46652000 CPU: 48339.5, 0.00837751/step Wall: 48339.5, 0.00837751/step, 7.79109 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46652000 1861.5185 10345.3505 6794.5328 88.0890 -67982.1876 -493.8178 0.0000 0.0000 21878.9046 -27507.6099 309.1818 -49386.5145 -27342.8446 309.2682 188.4956 205.4002 310526.3733 -13.0453 -12.6758 PRESSURE: 46652500 -606.191 -69.4992 167.625 -69.4992 251.956 -291.241 167.625 -291.241 385.978 GPRESSURE: 46652500 -526.427 -65.1769 350.981 26.704 258.554 -66.7092 396.573 -311.4 319.398 PRESSAVG: 46652500 -73.1408 71.3891 35.705 71.3891 47.384 -32.1239 35.705 -32.1239 34.4092 GPRESSAVG: 46652500 -71.767 71.3339 33.8481 72.0209 46.7645 -32.8417 35.5752 -31.7871 33.7388 TIMING: 46652500 CPU: 48343.7, 0.00839011/step Wall: 48343.7, 0.00839011/step, 7.80163 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46652500 1901.9843 10345.2128 6832.6317 78.6776 -67955.4588 -415.6192 0.0000 0.0000 22075.3543 -27137.2173 311.9580 -49212.5717 -26958.5968 309.9084 10.5808 17.1748 311505.3193 2.8841 2.9121 PRESSURE: 46653000 -629.604 327.49 -44.7451 327.49 -190.415 31.3744 -44.7451 31.3744 101.189 GPRESSURE: 46653000 -537.626 262.911 -138.912 219.412 -194.867 -46.7667 -78.8899 120.243 82.5534 PRESSAVG: 46653000 -42.3731 64.7568 -8.49624 64.7568 49.8978 13.5948 -8.49624 13.5948 0.128567 GPRESSAVG: 46653000 -43.7908 64.8636 -7.8433 65.3962 48.4216 12.4899 -8.92258 14.1903 0.853023 TIMING: 46653000 CPU: 48347.9, 0.00840204/step Wall: 48347.9, 0.00840204/step, 7.81156 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46653000 1832.8754 10322.6948 6904.8057 80.3604 -68035.6884 -386.9125 0.0000 0.0000 22157.6534 -27124.2110 313.1210 -49281.8645 -26948.0477 310.6433 -239.6098 -216.6464 310946.7203 2.5511 1.8280 LDB: ============= START OF LOAD BALANCING ============== 48350.9 LDB: ============== END OF LOAD BALANCING =============== 48350.9 LDB: =============== DONE WITH MIGRATION ================ 48350.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48351.3 LDB: Largest compute 3190 load 0.038758 is 13.0% of average load 0.297360 LDB: Average compute 0.010237 is 3.4% of average load 0.297360 LDB: TIME 48351.3 LOAD: AVG 0.29736 MAX 0.324083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48351.3 LOAD: AVG 0.29736 MAX 0.324083 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48351.3 LOAD: AVG 0.29736 MAX 0.313195 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48351.3 LDB: =============== DONE WITH MIGRATION ================ 48351.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46653500 105.399 30.0387 -146.814 30.0387 -162.113 -385.537 -146.814 -385.537 264.16 GPRESSURE: 46653500 3.26323 -75.2334 -150.555 -54.0795 9.25509 -413.411 -181.225 -434.647 254.112 PRESSAVG: 46653500 -13.4611 52.5209 25.0323 52.5209 74.6204 14.284 25.0323 14.284 -16.4032 GPRESSAVG: 46653500 -14.301 53.6553 26.292 53.1857 73.3471 13.7236 24.4499 14.373 -14.6544 TIMING: 46653500 CPU: 48352.1, 0.00844315/step Wall: 48352.1, 0.00844315/step, 7.84861 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46653500 1851.3549 10403.6136 6825.4051 73.4152 -67756.1758 -540.2779 0.0000 0.0000 21925.9553 -27216.7095 309.8467 -49142.6648 -27047.7098 311.1909 69.1487 88.8767 311282.1812 14.9187 14.7972 PRESSURE: 46654000 80.9663 79.1133 205.881 79.1133 -193.395 127.034 205.881 127.034 737.389 GPRESSURE: 46654000 152.119 167.481 16.7844 -37.7128 -168.326 7.25954 180.632 88.2207 697.302 PRESSAVG: 46654000 28.3991 47.2324 19.3292 47.2324 -40.2535 19.5381 19.3292 19.5381 -21.915 GPRESSAVG: 46654000 28.4505 48.2447 18.8009 45.5118 -38.9389 19.0317 20.8975 21.855 -24.0392 TIMING: 46654000 CPU: 48356.2, 0.00834296/step Wall: 48356.2, 0.00834295/step, 7.75431 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46654000 1847.7698 10252.7543 6882.2058 83.5961 -67776.0924 -558.1783 0.0000 0.0000 21928.9853 -27338.9594 309.8896 -49267.9447 -27168.9852 309.9112 208.3201 227.0317 312119.7283 -11.2565 -11.5092 PRESSURE: 46654500 -292.091 399.743 -382.332 399.743 -239.933 0.803817 -382.332 0.803817 -138.192 GPRESSURE: 46654500 -174.653 353.888 -401.542 180.247 -345.027 144.449 -235.79 105.969 -69.1915 PRESSAVG: 46654500 -7.15284 43.7713 21.3707 43.7713 -23.8671 41.7562 21.3707 41.7562 -3.92725 GPRESSAVG: 46654500 -7.21354 45.2027 21.3577 46.1837 -23.6547 42.9627 21.4168 40.3085 -2.79971 TIMING: 46654500 CPU: 48360.4, 0.00840106/step Wall: 48360.4, 0.00840106/step, 7.80715 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46654500 1813.9936 10271.6447 6819.5111 70.2385 -67778.0739 -593.6543 0.0000 0.0000 21898.6813 -27497.6591 309.4613 -49396.3404 -27328.8707 309.3194 -223.4053 -196.2905 311060.2606 -11.6490 -11.2226 LDB: ============= START OF LOAD BALANCING ============== 48364.4 LDB: ============== END OF LOAD BALANCING =============== 48364.4 LDB: =============== DONE WITH MIGRATION ================ 48364.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48364.7 LDB: Largest compute 3190 load 0.038729 is 13.1% of average load 0.294995 LDB: Average compute 0.010165 is 3.4% of average load 0.294995 LDB: TIME 48364.7 LOAD: AVG 0.294995 MAX 0.319384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48364.7 LOAD: AVG 0.294995 MAX 0.319384 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48364.7 LOAD: AVG 0.294995 MAX 0.310788 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48364.7 LDB: =============== DONE WITH MIGRATION ================ 48364.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46655000 WRITING COORDINATES TO RESTART FILE AT STEP 46655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46655000 474.149 226.262 58.1858 226.262 -323.42 -308.991 58.1858 -308.991 -206.181 GPRESSURE: 46655000 479.718 137.496 -2.7002 112.008 -300.401 -331.666 269.451 -361.471 -114.229 PRESSAVG: 46655000 -25.8777 11.5794 -28.6056 11.5794 36.3059 -13.1278 -28.6056 -13.1278 -11.5873 GPRESSAVG: 46655000 -26.6005 10.7377 -27.5723 9.86729 35.2379 -12.512 -27.1477 -11.5575 -11.0879 TIMING: 46655000 CPU: 48364.7, 0.00842497/step Wall: 48364.7, 0.00842497/step, 7.8282 hours remaining, 3851.933594 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: 46655000 1873.4661 10282.5312 6810.5000 81.3884 -67664.3562 -619.0205 0.0000 0.0000 21989.0555 -27246.4355 310.7384 -49235.4910 -27078.2494 309.2189 -18.4841 21.6959 311708.4405 -0.3864 -0.8168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46655000 PRESSURE: 46655500 120.762 -299.593 389.428 -299.593 870.444 -89.8597 389.428 -89.8597 138.036 GPRESSURE: 46655500 250.584 -385.168 392.745 -408.747 694.566 -211.831 460.614 -62.1134 182.973 PRESSAVG: 46655500 -44.951 22.0916 22.5664 22.0916 68.5424 -64.1909 22.5664 -64.1909 -2.32203 GPRESSAVG: 46655500 -42.2632 24.143 24.5012 23.9111 68.9857 -65.7289 21.5326 -65.5671 -3.88075 TIMING: 46655500 CPU: 48368.9, 0.00839029/step Wall: 48368.9, 0.00839029/step, 7.79481 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46655500 1830.0505 10400.2232 6837.2659 92.2057 -67966.5389 -443.5964 0.0000 0.0000 21825.4906 -27424.8995 308.4270 -49250.3901 -27250.0085 308.6022 376.4139 376.0412 310733.9592 7.0898 7.6139 PRESSURE: 46656000 73.2614 -211.603 61.5595 -211.603 602.208 -55.9742 61.5595 -55.9742 665.92 GPRESSURE: 46656000 80.5032 19.3412 41.2209 -281.337 694.629 -28.6339 25.2674 29.965 643.438 PRESSAVG: 46656000 -100.124 4.95323 28.4784 4.95323 70.2375 -63.1387 28.4784 -63.1387 -0.301445 GPRESSAVG: 46656000 -100.014 6.39152 28.2845 3.7659 69.163 -62.9727 25.0948 -61.2569 -1.03857 TIMING: 46656000 CPU: 48373, 0.00838653/step Wall: 48373, 0.00838653/step, 7.79016 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46656000 1894.8572 10334.9647 6801.1260 73.9372 -67816.0223 -480.0047 0.0000 0.0000 21834.1193 -27357.0224 308.5490 -49191.1418 -27174.2168 308.8602 447.1297 472.8566 309375.1417 -10.0626 -10.6299 LDB: ============= START OF LOAD BALANCING ============== 48377.8 LDB: ============== END OF LOAD BALANCING =============== 48377.8 LDB: =============== DONE WITH MIGRATION ================ 48377.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48378.1 LDB: Largest compute 2936 load 0.039870 is 13.4% of average load 0.297447 LDB: Average compute 0.010243 is 3.4% of average load 0.297447 LDB: TIME 48378.1 LOAD: AVG 0.297447 MAX 0.323386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48378.1 LOAD: AVG 0.297447 MAX 0.323386 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48378.1 LOAD: AVG 0.297447 MAX 0.312824 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48378.1 LDB: =============== DONE WITH MIGRATION ================ 48378.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46656500 -170.041 471.442 112.889 471.442 384.276 231.613 112.889 231.613 240.633 GPRESSURE: 46656500 -2.45876 248.078 73.1469 525.648 419.905 276.809 248.356 266.11 78.3549 PRESSAVG: 46656500 -124.868 -29.5834 25.9239 -29.5834 92.6924 -30.1571 25.9239 -30.1571 2.38584 GPRESSAVG: 46656500 -124.424 -30.0229 26.3346 -29.1825 90.1388 -31.8371 28.0516 -30.4166 2.71518 TIMING: 46656500 CPU: 48377.2, 0.00837874/step Wall: 48377.2, 0.00837874/step, 7.78175 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46656500 1835.7288 10242.9172 6890.6539 75.2867 -67918.4358 -503.0180 0.0000 0.0000 21992.2292 -27384.6380 310.7833 -49376.8672 -27211.4090 309.1800 151.6226 165.2669 309706.0797 -9.9301 -10.5233 PRESSURE: 46657000 591.221 23.3378 363.705 23.3378 -188.861 -167.501 363.705 -167.501 -388.888 GPRESSURE: 46657000 381.994 33.5451 391.514 96.6507 13.1969 -120.822 219.733 -335.659 -297.097 PRESSAVG: 46657000 102.718 -0.448516 3.42419 -0.448516 -8.2535 -140.765 3.42419 -140.765 8.629 GPRESSAVG: 46657000 100.382 1.06989 4.37475 -1.17526 -7.70288 -139.983 -0.114754 -136.617 8.47618 TIMING: 46657000 CPU: 48381.4, 0.0083571/step Wall: 48381.4, 0.0083571/step, 7.76049 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46657000 1806.5814 10403.4341 6856.8036 94.9805 -67372.0132 -737.3688 0.0000 0.0000 21827.9807 -27119.6016 308.4622 -48947.5824 -26947.6383 310.1877 4.4906 32.6980 311113.8565 34.3644 33.7185 PRESSURE: 46657500 62.1053 365.247 -70.0933 365.247 300.776 -403.948 -70.0933 -403.948 -396.603 GPRESSURE: 46657500 13.0932 410.846 -79.0502 318.731 280.44 -370.886 -121.72 -346.278 -250.691 PRESSAVG: 46657500 -30.4044 -0.542006 94.0353 -0.542006 15.4178 81.6893 94.0353 81.6893 -31.3859 GPRESSAVG: 46657500 -30.4436 -1.83949 96.9805 -0.547625 12.9547 82.1699 92.3747 80.0866 -31.399 TIMING: 46657500 CPU: 48385.6, 0.00832302/step Wall: 48385.6, 0.00832303/step, 7.7277 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46657500 1917.7401 10265.7553 6776.8379 99.4510 -67571.9363 -652.2971 0.0000 0.0000 21886.7418 -27277.7073 309.2926 -49164.4491 -27107.5533 310.6059 -11.2404 14.2807 310946.6838 -15.4575 -16.2959 LDB: ============= START OF LOAD BALANCING ============== 48391.1 LDB: ============== END OF LOAD BALANCING =============== 48391.1 LDB: =============== DONE WITH MIGRATION ================ 48391.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48391.5 LDB: Largest compute 3245 load 0.040091 is 13.5% of average load 0.296521 LDB: Average compute 0.010216 is 3.4% of average load 0.296521 LDB: TIME 48391.5 LOAD: AVG 0.296521 MAX 0.316017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48391.5 LOAD: AVG 0.296521 MAX 0.316017 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48391.5 LOAD: AVG 0.296521 MAX 0.312776 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48391.5 LDB: =============== DONE WITH MIGRATION ================ 48391.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46658000 -83.9398 -220.849 -91.2385 -220.849 -335.092 -42.3686 -91.2385 -42.3686 356.914 GPRESSURE: 46658000 -110.454 -249.658 -3.81751 -214.351 -207.82 -30.5932 -221.193 -91.0151 308.551 PRESSAVG: 46658000 70.0291 37.1053 -42.0078 37.1053 -107.376 23.5315 -42.0078 23.5315 -16.2904 GPRESSAVG: 46658000 68.3895 35.7884 -41.6935 36.5604 -105.994 23.4408 -41.8048 23.5847 -16.4244 TIMING: 46658000 CPU: 48389.8, 0.00834801/step Wall: 48389.8, 0.00834801/step, 7.74974 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46658000 1865.8594 10328.6572 6856.1372 78.3155 -67644.9942 -599.5127 0.0000 0.0000 21789.4388 -27326.0988 307.9176 -49115.5376 -27155.2702 310.5447 -20.7062 -3.2408 310325.4462 -17.8789 -18.0098 PRESSURE: 46658500 144.223 174.219 -474.896 174.219 -87.1313 -86.5471 -474.896 -86.5471 698.619 GPRESSURE: 46658500 166.284 281.254 -539.851 38.865 9.63511 -115.866 -294.258 45.8321 620.38 PRESSAVG: 46658500 -2.30356 -15.9787 6.83793 -15.9787 -9.64668 15.398 6.83793 15.398 -3.26905 GPRESSAVG: 46658500 -2.59471 -17.0168 7.42458 -17.2189 -11.2799 16.116 7.55082 17.753 -1.79341 TIMING: 46658500 CPU: 48393.9, 0.0083226/step Wall: 48393.9, 0.0083226/step, 7.72499 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46658500 1828.2217 10374.1144 6877.9272 75.5563 -67855.8161 -620.6508 0.0000 0.0000 21848.5079 -27472.1393 308.7523 -49320.6472 -27307.4855 309.7639 251.9033 265.4329 309813.0002 -5.0731 -5.2227 PRESSURE: 46659000 -616.569 0.124977 689.572 0.124977 -159.742 229.421 689.572 229.421 -953.916 GPRESSURE: 46659000 -435.02 -104.225 615.128 -8.75876 -199.102 504.517 726.346 71.1462 -1077.12 PRESSAVG: 46659000 -49.4756 16.0075 12.8969 16.0075 54.8383 -10.694 12.8969 -10.694 -0.317449 GPRESSAVG: 46659000 -48.5204 16.1347 13.5138 13.4682 54.0106 -10.9563 11.3619 -11.9976 -1.38361 TIMING: 46659000 CPU: 48398.1, 0.00835651/step Wall: 48398.1, 0.00835651/step, 7.75531 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46659000 1915.7134 10248.7350 6847.6615 74.0540 -67762.6530 -664.2369 0.0000 0.0000 21961.9202 -27378.8058 310.3550 -49340.7260 -27206.6475 309.1500 -576.7419 -570.4155 310134.3074 1.6817 1.3689 PRESSURE: 46659500 663.219 -186.118 291.272 -186.118 -350.394 209.006 291.272 209.006 72.5305 GPRESSURE: 46659500 611.978 -133.832 251.03 -180.262 -405.761 267.785 275.066 277.053 269.275 PRESSAVG: 46659500 33.3151 36.8278 62.3833 36.8278 28.1587 14.1727 62.3833 14.1727 -31.234 GPRESSAVG: 46659500 31.8869 35.8105 61.8692 39.3131 27.9852 14.8558 64.4123 14.3116 -29.4042 TIMING: 46659500 CPU: 48402.3, 0.00835612/step Wall: 48402.3, 0.00835611/step, 7.75378 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46659500 1886.5254 10225.8365 6872.4982 89.4294 -67982.9047 -540.6124 0.0000 0.0000 21783.8163 -27665.4114 307.8381 -49449.2277 -27495.8692 308.4616 128.4519 158.4972 310148.2299 10.0799 10.1560 LDB: ============= START OF LOAD BALANCING ============== 48404.5 LDB: ============== END OF LOAD BALANCING =============== 48404.5 LDB: =============== DONE WITH MIGRATION ================ 48404.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48404.8 LDB: Largest compute 2951 load 0.039655 is 13.4% of average load 0.296790 LDB: Average compute 0.010227 is 3.4% of average load 0.296790 LDB: TIME 48404.8 LOAD: AVG 0.29679 MAX 0.325272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48404.8 LOAD: AVG 0.29679 MAX 0.325272 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48404.8 LOAD: AVG 0.29679 MAX 0.312414 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48404.9 LDB: =============== DONE WITH MIGRATION ================ 48404.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46660000 WRITING COORDINATES TO RESTART FILE AT STEP 46660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46660000 677.525 1.62335 5.48975 1.62335 284.907 170.056 5.48975 170.056 503.636 GPRESSURE: 46660000 672.908 57.2593 -50.2712 -15.4994 297.749 166.878 153.864 229.039 512.583 PRESSAVG: 46660000 -35.704 -67.8145 32.9223 -67.8145 1.28123 17.7338 32.9223 17.7338 -9.66941 GPRESSAVG: 46660000 -35.9182 -66.0412 32.1953 -67.7886 0.319366 13.9655 36.0501 18.9928 -10.7421 TIMING: 46660000 CPU: 48406.5, 0.00840643/step Wall: 48406.5, 0.00840643/step, 7.7993 hours remaining, 3851.933594 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: 46660000 1868.9620 10247.4900 6857.5589 102.6072 -68029.1781 -524.1751 0.0000 0.0000 22008.2649 -27468.4702 311.0099 -49476.7351 -27303.7659 308.3707 488.6892 494.4134 308983.5631 -14.6974 -15.4470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46660000 PRESSURE: 46660500 367.879 -126.668 138.36 -126.668 388.542 -121.812 138.36 -121.812 232.988 GPRESSURE: 46660500 293.636 -35.0502 79.0012 -159.769 689.412 -237.088 89.4808 -126.002 80.2773 PRESSAVG: 46660500 -55.8354 -2.4725 -3.85134 -2.4725 37.6186 -40.5303 -3.85134 -40.5303 13.0281 GPRESSAVG: 46660500 -56.0037 -1.98576 -3.16841 -2.23642 34.9097 -38.1851 -5.87303 -40.1974 13.1687 TIMING: 46660500 CPU: 48410.7, 0.00844684/step Wall: 48410.7, 0.00844684/step, 7.83562 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46660500 1826.9369 10265.5673 6890.0634 74.6155 -67781.6957 -574.8707 0.0000 0.0000 21940.9023 -27358.4810 310.0580 -49299.3833 -27187.2308 309.0987 329.8031 354.4419 310518.2622 -1.7295 -2.6418 PRESSURE: 46661000 -598.189 -68.4129 -8.61224 -68.4129 123.457 -405.67 -8.61224 -405.67 199.156 GPRESSURE: 46661000 -534.835 -91.4679 -78.4964 -234.213 117.701 -336.335 -141.848 -451.091 205.345 PRESSAVG: 46661000 11.9872 -0.0880616 31.8822 -0.0880616 64.2095 71.4353 31.8822 71.4353 -6.41015 GPRESSAVG: 46661000 10.7396 1.07963 30.277 -0.673169 63.6183 72.495 30.9537 71.6913 -6.30089 TIMING: 46661000 CPU: 48414.9, 0.00839003/step Wall: 48414.9, 0.00839003/step, 7.78175 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46661000 1851.0516 10473.2747 6880.1635 72.8794 -67731.9553 -651.2868 0.0000 0.0000 21849.0662 -27256.8068 308.7602 -49105.8730 -27091.3942 309.9633 -91.8588 -70.5962 311627.4379 23.2622 22.6857 LDB: ============= START OF LOAD BALANCING ============== 48418 LDB: ============== END OF LOAD BALANCING =============== 48418 LDB: =============== DONE WITH MIGRATION ================ 48418 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48418.3 LDB: Largest compute 130 load 0.039133 is 13.2% of average load 0.296818 LDB: Average compute 0.010199 is 3.4% of average load 0.296818 LDB: TIME 48418.3 LOAD: AVG 0.296818 MAX 0.324605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48418.3 LOAD: AVG 0.296818 MAX 0.324605 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48418.3 LOAD: AVG 0.296818 MAX 0.312706 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48418.3 LDB: =============== DONE WITH MIGRATION ================ 48418.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46661500 212.652 105.606 117.201 105.606 -163.458 -163.186 117.201 -163.186 -68.2963 GPRESSURE: 46661500 193.44 1.13418 -74.8988 176.12 -114.678 -186.447 34.5787 15.5027 -21.7399 PRESSAVG: 46661500 -11.1671 -24.7529 47.3768 -24.7529 33.8431 -31.5971 47.3768 -31.5971 -12.7079 GPRESSAVG: 46661500 -11.46 -25.9258 47.4338 -27.357 34.1009 -30.6131 46.3627 -33.6511 -10.7455 TIMING: 46661500 CPU: 48419.1, 0.00838026/step Wall: 48419.1, 0.00838026/step, 7.77153 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46661500 1839.5513 10141.5175 6932.3041 90.0769 -67490.6622 -843.4051 0.0000 0.0000 21791.2540 -27539.3634 307.9432 -49330.6173 -27366.9914 309.0823 -6.3678 19.0071 310536.0732 3.3227 3.9651 PRESSURE: 46662000 772.891 -135.675 177.057 -135.675 782.931 41.4465 177.057 41.4465 46.9036 GPRESSURE: 46662000 808.333 -48.8782 80.4841 -67.5184 776.043 10.2284 201.513 -4.31024 81.7118 PRESSAVG: 46662000 -67.3083 50.1776 37.3221 50.1776 46.1319 -45.0866 37.3221 -45.0866 5.27063 GPRESSAVG: 46662000 -65.7914 48.4901 38.6217 50.5879 45.321 -46.936 36.3129 -44.2066 3.29235 TIMING: 46662000 CPU: 48423.3, 0.00837007/step Wall: 48423.3, 0.00837007/step, 7.76091 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46662000 1875.7952 10318.6150 6845.6151 86.2916 -68036.8326 -380.3768 0.0000 0.0000 21882.4552 -27408.4374 309.2320 -49290.8925 -27241.5893 308.5685 534.2420 555.3626 308929.1918 -5.3019 -5.7260 PRESSURE: 46662500 357.634 279.793 246.089 279.793 407.384 -325.796 246.089 -325.796 756.824 GPRESSURE: 46662500 234.529 299.421 394.84 270.419 608.709 -313.647 110.446 -175.977 717.435 PRESSAVG: 46662500 21.5328 37.8974 75.6988 37.8974 17.0803 -17.6758 75.6988 -17.6758 -11.1258 GPRESSAVG: 46662500 21.223 36.2157 75.4459 38.323 17.0276 -20.1616 76.3002 -17.6533 -10.5244 TIMING: 46662500 CPU: 48427.5, 0.00844333/step Wall: 48427.5, 0.00844333/step, 7.82767 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46662500 1883.8218 10403.8893 6910.8647 91.8313 -68064.2916 -469.9034 0.0000 0.0000 22091.9079 -27151.8800 312.1919 -49243.7878 -26979.5506 311.0462 507.2807 520.2245 309054.9618 9.1625 9.2421 LDB: ============= START OF LOAD BALANCING ============== 48431.4 LDB: ============== END OF LOAD BALANCING =============== 48431.4 LDB: =============== DONE WITH MIGRATION ================ 48431.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48431.7 LDB: Largest compute 90 load 0.040074 is 13.5% of average load 0.296898 LDB: Average compute 0.010230 is 3.4% of average load 0.296898 LDB: TIME 48431.7 LOAD: AVG 0.296898 MAX 0.327268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48431.7 LOAD: AVG 0.296898 MAX 0.327268 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48431.7 LOAD: AVG 0.296898 MAX 0.312402 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48431.7 LDB: =============== DONE WITH MIGRATION ================ 48431.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46663000 27.3792 -199.124 452.483 -199.124 -99.2065 -237.308 452.483 -237.308 627.467 GPRESSURE: 46663000 34.1896 -147.008 229.134 -464.359 9.29188 -198.103 566.85 -309.84 625.077 PRESSAVG: 46663000 55.1589 -14.637 63.6444 -14.637 -39.7054 42.4164 63.6444 42.4164 9.31897 GPRESSAVG: 46663000 55.2205 -13.9746 62.9454 -17.0009 -40.9874 44.1141 64.4647 42.6964 8.60756 TIMING: 46663000 CPU: 48431.7, 0.00839382/step Wall: 48431.7, 0.00839382/step, 7.7806 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46663000 1859.1438 10515.9393 6807.3457 88.0195 -68221.2565 -365.3057 0.0000 0.0000 21912.8390 -27403.2748 309.6614 -49316.1139 -27234.8767 311.3021 185.2133 222.8529 309243.4542 8.2575 7.6136 PRESSURE: 46663500 -322.06 -298.038 -17.6493 -298.038 800.857 367.328 -17.6493 367.328 1026.86 GPRESSURE: 46663500 -233.685 -347.005 -65.3624 -180.618 609.082 494.604 -0.518433 267.39 1067.73 PRESSAVG: 46663500 30.9951 33.5442 -9.97097 33.5442 -48.5714 66.0859 -9.97097 66.0859 24.9872 GPRESSAVG: 46663500 29.1311 32.1646 -9.63959 31.7552 -47.4494 66.7043 -8.64319 67.5122 24.5125 TIMING: 46663500 CPU: 48435.8, 0.0083256/step Wall: 48435.8, 0.0083256/step, 7.71621 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46663500 1847.0823 10264.3852 6858.0392 81.2013 -68127.5006 -462.0639 0.0000 0.0000 21861.0451 -27677.8115 308.9295 -49538.8566 -27501.1764 309.2861 501.8839 481.0435 308953.4417 2.4703 2.0648 PRESSURE: 46664000 321.721 14.7325 155.892 14.7325 758.725 -276.256 155.892 -276.256 215.978 GPRESSURE: 46664000 279.141 -185.306 461.397 18.3252 886.297 -205.439 62.6385 -256.526 184.557 PRESSAVG: 46664000 -16.1481 -36.9259 25.4514 -36.9259 4.01324 7.25142 25.4514 7.25142 9.99969 GPRESSAVG: 46664000 -16.6194 -37.9724 24.9755 -35.5097 5.36476 7.82191 25.7462 6.64154 10.0102 TIMING: 46664000 CPU: 48440, 0.00839044/step Wall: 48440, 0.00839044/step, 7.77514 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46664000 1856.2058 10394.6592 6852.3561 75.9572 -67682.9803 -548.0379 0.0000 0.0000 21741.2908 -27310.5491 307.2372 -49051.8399 -27141.9857 308.9623 432.1415 449.9983 309387.5349 -0.7117 -0.4148 LDB: ============= START OF LOAD BALANCING ============== 48444.8 LDB: ============== END OF LOAD BALANCING =============== 48444.8 LDB: =============== DONE WITH MIGRATION ================ 48444.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48445.1 LDB: Largest compute 127 load 0.039557 is 13.3% of average load 0.297499 LDB: Average compute 0.010236 is 3.4% of average load 0.297499 LDB: TIME 48445.1 LOAD: AVG 0.297499 MAX 0.332454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48445.1 LOAD: AVG 0.297499 MAX 0.332454 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48445.1 LOAD: AVG 0.297499 MAX 0.313758 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48445.2 LDB: =============== DONE WITH MIGRATION ================ 48445.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46664500 -389.666 -5.1075 34.2175 -5.1075 -23.2925 -52.5469 34.2175 -52.5469 170.263 GPRESSURE: 46664500 -233.634 13.7707 -105.012 -175.431 -120.136 82.0973 177.785 29.9143 142.089 PRESSAVG: 46664500 41.5646 3.97913 -16.7891 3.97913 -37.0893 -10.6145 -16.7891 -10.6145 21.5242 GPRESSAVG: 46664500 43.0594 2.34942 -16.1062 1.20741 -37.2328 -10.1901 -16.5995 -10.9829 18.2636 TIMING: 46664500 CPU: 48444.3, 0.00843115/step Wall: 48444.3, 0.00843115/step, 7.81169 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46664500 1880.0263 10219.8288 6841.5843 76.0653 -67670.6110 -868.3930 0.0000 0.0000 22060.6769 -27460.8224 311.7506 -49521.4993 -27281.8777 309.5654 -80.8984 -70.5602 309751.9893 8.6665 8.0300 WRITING COORDINATES TO DCD FILE AT STEP 46665000 WRITING COORDINATES TO RESTART FILE AT STEP 46665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46665000 -80.5017 -225.813 334.382 -225.813 -827.326 447.996 334.382 447.996 325.115 GPRESSURE: 46665000 -135.702 -177.315 511.634 -309.9 -709.803 608.511 157.373 330.56 335.127 PRESSAVG: 46665000 0.0222583 14.6798 38.6845 14.6798 -19.3011 -42.4704 38.6845 -42.4704 -7.66197 GPRESSAVG: 46665000 -1.4127 11.7242 37.484 15.3976 -19.6116 -42.3853 40.2643 -40.6928 -5.16775 TIMING: 46665000 CPU: 48448.5, 0.00842752/step Wall: 48448.5, 0.00842752/step, 7.80716 hours remaining, 3851.933594 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: 46665000 1912.9479 10490.5039 6806.8446 95.3186 -67647.8884 -693.6650 0.0000 0.0000 22136.9437 -26898.9948 312.8283 -49035.9385 -26715.8925 310.9950 -194.2375 -170.1257 310163.8853 -8.9803 -8.7307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46665000 PRESSURE: 46665500 -635.025 -253.464 11.616 -253.464 -26.7069 248.334 11.616 248.334 -24.1684 GPRESSURE: 46665500 -443.666 -81.8563 6.05345 -239.131 -75.6632 279.048 44.2448 312.67 -94.0877 PRESSAVG: 46665500 -48.734 -31.5494 27.5353 -31.5494 27.3638 25.2959 27.5353 25.2959 -0.577477 GPRESSAVG: 46665500 -49.0596 -31.125 28.2514 -32.845 26.1791 25.709 27.934 24.8582 1.1304 TIMING: 46665500 CPU: 48452.7, 0.00838708/step Wall: 48452.7, 0.00838708/step, 7.76853 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46665500 1861.7386 10376.0361 6853.7645 88.4051 -67434.9505 -784.0155 0.0000 0.0000 22011.4456 -27027.5762 311.0549 -49039.0218 -26854.9091 312.5332 -228.6333 -204.4722 310389.9869 -7.3159 -7.2500 LDB: ============= START OF LOAD BALANCING ============== 48458.2 LDB: ============== END OF LOAD BALANCING =============== 48458.2 LDB: =============== DONE WITH MIGRATION ================ 48458.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48458.6 LDB: Largest compute 138 load 0.039074 is 13.1% of average load 0.297984 LDB: Average compute 0.010246 is 3.4% of average load 0.297984 LDB: TIME 48458.6 LOAD: AVG 0.297984 MAX 0.316782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48458.6 LOAD: AVG 0.297984 MAX 0.316782 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48458.6 LOAD: AVG 0.297984 MAX 0.313895 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48458.6 LDB: =============== DONE WITH MIGRATION ================ 48458.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46666000 274.586 -195.022 -346.963 -195.022 235.614 205.604 -346.963 205.604 549.3 GPRESSURE: 46666000 433.544 -190.594 -179.885 -296.411 176.748 17.9977 -323.706 273.206 573.295 PRESSAVG: 46666000 -34.3062 -17.0093 -52.0373 -17.0093 88.3363 8.80955 -52.0373 8.80955 -4.9522 GPRESSAVG: 46666000 -33.5609 -16.1544 -52.4112 -18.384 87.0561 10.8968 -50.86 8.20848 -4.77264 TIMING: 46666000 CPU: 48456.8, 0.00836696/step Wall: 48456.8, 0.00836696/step, 7.74874 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46666000 1905.2359 10390.1221 6855.1999 77.5268 -67507.1895 -691.5659 0.0000 0.0000 21842.1456 -27128.5251 308.6624 -48970.6707 -26955.9548 311.1296 353.1668 394.5294 309542.9420 16.3593 16.2408 PRESSURE: 46666500 -529.392 43.6188 61.8486 43.6188 468.379 1.92571 61.8486 1.92571 460.047 GPRESSURE: 46666500 -649.201 -18.0695 100.531 -11.3663 549.222 -27.126 76.2067 68.2621 557.481 PRESSAVG: 46666500 -31.6918 40.478 -3.15764 40.478 33.5972 20.1686 -3.15764 20.1686 13.6238 GPRESSAVG: 46666500 -32.1014 40.3391 -2.81899 41.0443 34.0912 16.6307 -3.76902 20.3696 12.7616 TIMING: 46666500 CPU: 48461, 0.00835612/step Wall: 48461, 0.00835612/step, 7.73754 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46666500 1887.3487 10321.4476 6827.7913 96.1719 -67760.9460 -569.3873 0.0000 0.0000 21976.8531 -27220.7209 310.5660 -49197.5739 -27049.1302 310.4943 133.0114 152.5007 309955.1001 5.1764 4.9171 PRESSURE: 46667000 -59.2866 -68.2287 -58.8498 -68.2287 -692.876 -299.87 -58.8498 -299.87 -38.1791 GPRESSURE: 46667000 -102.78 -306.838 -139.231 -195.736 -600.04 -384.989 -27.2725 -436.909 -33.5117 PRESSAVG: 46667000 8.16635 19.4478 -0.84107 19.4478 16.3664 8.55656 -0.84107 8.55656 3.72562 GPRESSAVG: 46667000 9.72666 18.6109 -2.79795 18.1471 17.8099 10.2898 1.07706 6.6361 3.00436 TIMING: 46667000 CPU: 48465.2, 0.00829378/step Wall: 48465.2, 0.00829378/step, 7.67866 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46667000 1917.0632 10505.1709 6891.7418 83.4031 -67529.9279 -753.7201 0.0000 0.0000 21861.3565 -27024.9126 308.9339 -48886.2691 -26853.4090 309.7128 -263.4472 -245.4437 310530.5496 9.4195 10.1803 PRESSURE: 46667500 -876.957 389.064 40.7099 389.064 -149.679 -361.962 40.7099 -361.962 -135.621 GPRESSURE: 46667500 -565.652 422.366 237.872 312.663 -349.702 -241.077 58.7369 -265.607 -182.115 PRESSAVG: 46667500 -58.0061 -51.3187 8.8032 -51.3187 33.4922 36.8362 8.8032 36.8362 -6.06399 GPRESSAVG: 46667500 -55.5226 -52.1852 9.3015 -51.6309 35.3381 37.0166 9.00134 37.7391 -6.5545 TIMING: 46667500 CPU: 48469.3, 0.00831219/step Wall: 48469.3, 0.00831219/step, 7.69454 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46667500 1848.2192 10310.8407 6821.9346 86.1830 -67543.8324 -782.4799 0.0000 0.0000 22200.4379 -27058.6968 313.7256 -49259.1347 -26886.5383 311.2570 -387.4189 -365.8233 311686.6081 -10.1926 -8.9130 LDB: ============= START OF LOAD BALANCING ============== 48471.6 LDB: ============== END OF LOAD BALANCING =============== 48471.6 LDB: =============== DONE WITH MIGRATION ================ 48471.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48471.9 LDB: Largest compute 2936 load 0.039020 is 13.1% of average load 0.297324 LDB: Average compute 0.010221 is 3.4% of average load 0.297324 LDB: TIME 48471.9 LOAD: AVG 0.297324 MAX 0.317079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48471.9 LOAD: AVG 0.297324 MAX 0.317079 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48471.9 LOAD: AVG 0.297324 MAX 0.31331 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48471.9 LDB: =============== DONE WITH MIGRATION ================ 48471.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46668000 -91.944 48.8666 -19.2375 48.8666 41.4861 -4.34413 -19.2375 -4.34413 -254.847 GPRESSURE: 46668000 49.9986 -123.648 -149.935 166.696 -47.3627 -92.9117 157.264 184.168 -233.235 PRESSAVG: 46668000 11.5767 25.7366 -7.74651 25.7366 12.7166 23.7264 -7.74651 23.7264 -22.4832 GPRESSAVG: 46668000 12.4447 23.0264 -7.08687 25.4999 12.8033 22.617 -6.83341 23.336 -21.4119 TIMING: 46668000 CPU: 48473.5, 0.00836227/step Wall: 48473.5, 0.00836227/step, 7.73975 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46668000 1831.2373 10404.9284 6862.1386 86.4336 -67563.2396 -904.0560 0.0000 0.0000 21831.1112 -27451.4465 308.5065 -49282.5577 -27276.6421 309.9173 -101.7684 -76.8663 309017.1487 0.6034 1.2787 PRESSURE: 46668500 176.066 306.892 -162.898 306.892 14.531 -68.3454 -162.898 -68.3454 -590.049 GPRESSURE: 46668500 119.314 380.019 -82.2953 320.145 -97.9089 -77.4616 -239.55 -137.112 -345.77 PRESSAVG: 46668500 -1.39935 52.6524 96.704 52.6524 9.5619 -15.6193 96.704 -15.6193 -6.90829 GPRESSAVG: 46668500 0.26443 53.0258 97.548 55.3159 10.3029 -15.4185 94.7518 -17.0617 -6.65606 TIMING: 46668500 CPU: 48477.7, 0.00838777/step Wall: 48477.7, 0.00838777/step, 7.76218 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46668500 1935.9119 10436.3632 6813.9951 81.7738 -67634.6015 -740.6608 0.0000 0.0000 21787.4562 -27319.7621 307.8895 -49107.2184 -27154.3587 310.6384 -133.1507 -108.1218 310119.6802 0.4181 1.3037 PRESSURE: 46669000 -29.2772 -330.595 -141.883 -330.595 292.822 39.2006 -141.883 39.2006 -663.018 GPRESSURE: 46669000 110.761 -217.794 -79.4915 -282.517 124.285 68.8691 -22.7927 -31.4492 -647.277 PRESSAVG: 46669000 -33.3986 7.46516 31.0764 7.46516 31.5759 51.5307 31.0764 51.5307 20.1434 GPRESSAVG: 46669000 -33.9431 7.80267 31.9946 6.39807 31.7065 51.8566 31.6092 53.8124 19.1739 TIMING: 46669000 CPU: 48481.9, 0.0083488/step Wall: 48481.9, 0.00834879/step, 7.72495 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46669000 1888.6940 10403.1079 6870.7034 92.3010 -67873.5223 -650.6581 0.0000 0.0000 21782.0484 -27487.3257 307.8131 -49269.3741 -27312.8780 309.6561 -133.1579 -137.4102 310246.3814 6.1069 5.6458 LDB: ============= START OF LOAD BALANCING ============== 48484.9 LDB: ============== END OF LOAD BALANCING =============== 48484.9 LDB: =============== DONE WITH MIGRATION ================ 48484.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48485.3 LDB: Largest compute 2942 load 0.038479 is 12.9% of average load 0.297701 LDB: Average compute 0.010235 is 3.4% of average load 0.297701 LDB: TIME 48485.3 LOAD: AVG 0.297701 MAX 0.319318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48485.3 LOAD: AVG 0.297701 MAX 0.319318 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48485.3 LOAD: AVG 0.297701 MAX 0.31395 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48485.3 LDB: =============== DONE WITH MIGRATION ================ 48485.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46669500 -738.485 -64.6043 467.474 -64.6043 49.7991 187.642 467.474 187.642 35.4885 GPRESSURE: 46669500 -678.436 -144.198 404.959 -241.901 193.017 334.997 311.933 18.7537 -106.474 PRESSAVG: 46669500 -24.5726 60.8292 35.8488 60.8292 12.2259 33.5598 35.8488 33.5598 11.9883 GPRESSAVG: 46669500 -25.0322 61.213 32.8795 60.7676 13.7972 36.08 34.0485 30.2177 12.7084 TIMING: 46669500 CPU: 48486.1, 0.00838857/step Wall: 48486.1, 0.00838857/step, 7.7606 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46669500 1944.5422 10286.8429 6873.6577 83.1106 -67688.7550 -643.1320 0.0000 0.0000 21888.9931 -27254.7406 309.3244 -49143.7337 -27086.2573 309.7170 -217.7324 -197.2975 311854.7308 -0.1195 0.4911 WRITING COORDINATES TO DCD FILE AT STEP 46670000 WRITING COORDINATES TO RESTART FILE AT STEP 46670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46670000 459.609 69.5045 270.212 69.5045 470.412 -57.7537 270.212 -57.7537 167.602 GPRESSURE: 46670000 628.324 -119.338 358.602 104.453 433.57 -284.614 159.536 42.5936 119.138 PRESSAVG: 46670000 -58.3832 39.2875 11.3862 39.2875 64.0402 70.1791 11.3862 70.1791 -1.72308 GPRESSAVG: 46670000 -58.9851 38.396 11.3442 39.6641 64.0153 68.6955 13.1399 67.6722 -3.7766 TIMING: 46670000 CPU: 48490.3, 0.00847975/step Wall: 48490.3, 0.00847975/step, 7.84377 hours remaining, 3851.933594 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: 46670000 1840.0505 10253.3650 6831.5170 92.4905 -67885.8317 -472.5061 0.0000 0.0000 22211.3237 -27129.5910 313.8794 -49340.9148 -26950.3593 309.8089 365.8746 393.6775 309926.3140 1.3113 0.4179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46670000 PRESSURE: 46670500 324.673 205.946 174.894 205.946 -147.426 -141.311 174.894 -141.311 -242.612 GPRESSURE: 46670500 312.248 368.79 293.447 174.565 -277.988 -288.853 289.863 -86.4831 -112.074 PRESSAVG: 46670500 -50.74 37.1501 22.9902 37.1501 53.573 -26.6866 22.9902 -26.6866 11.0009 GPRESSAVG: 46670500 -50.7109 38.7298 23.3487 36.7266 56.1781 -26.873 22.6194 -25.213 9.40376 TIMING: 46670500 CPU: 48494.6, 0.00855433/step Wall: 48494.6, 0.00855433/step, 7.91156 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46670500 1835.6767 10241.5608 6848.9297 77.8532 -67435.8368 -679.6573 0.0000 0.0000 22092.4548 -27019.0188 312.1996 -49111.4737 -26843.8255 311.4442 -21.7887 -25.9382 311108.9837 4.6113 4.9570 LDB: ============= START OF LOAD BALANCING ============== 48498.6 LDB: ============== END OF LOAD BALANCING =============== 48498.6 LDB: =============== DONE WITH MIGRATION ================ 48498.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48498.9 LDB: Largest compute 127 load 0.041933 is 14.1% of average load 0.297716 LDB: Average compute 0.010234 is 3.4% of average load 0.297716 LDB: TIME 48498.9 LOAD: AVG 0.297716 MAX 0.330516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48498.9 LOAD: AVG 0.297716 MAX 0.330516 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48498.9 LOAD: AVG 0.297716 MAX 0.31361 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48498.9 LDB: =============== DONE WITH MIGRATION ================ 48498.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46671000 -84.9751 210.249 261.608 210.249 15.581 -81.3212 261.608 -81.3212 -363.713 GPRESSURE: 46671000 70.9996 145.738 253.75 125.14 -112.262 -120.608 213.679 -147.104 -317.423 PRESSAVG: 46671000 -37.6749 -87.1447 -38.5339 -87.1447 19.5403 -24.1111 -38.5339 -24.1111 -19.8579 GPRESSAVG: 46671000 -36.8176 -86.4688 -37.4354 -90.8267 19.578 -21.8215 -39.8676 -23.7254 -19.0308 TIMING: 46671000 CPU: 48498.9, 0.00853532/step Wall: 48498.9, 0.00853532/step, 7.8928 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46671000 1891.0501 10275.1223 6866.8577 88.7264 -67764.8135 -567.4306 0.0000 0.0000 22228.6730 -26981.8146 314.1246 -49210.4876 -26804.2277 312.3348 -144.3690 -119.5616 310774.7951 -12.6642 -12.0901 PRESSURE: 46671500 40.7419 -9.88545 246.604 -9.88545 5.04693 -309.867 246.604 -309.867 -449.072 GPRESSURE: 46671500 75.7163 86.413 318.907 15.6999 -67.429 -223.414 121.071 -131.858 -379.837 PRESSAVG: 46671500 67.0282 -83.6615 -58.0778 -83.6615 -74.6434 -15.1214 -58.0778 -15.1214 -23.3776 GPRESSAVG: 46671500 67.5227 -82.762 -58.9313 -80.8469 -73.9443 -15.7246 -58.9423 -13.2022 -23.8194 TIMING: 46671500 CPU: 48503, 0.0083691/step Wall: 48503, 0.0083691/step, 7.73793 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46671500 1899.6543 10386.0374 6808.5995 82.0240 -67405.0335 -864.8086 0.0000 0.0000 21762.8481 -27330.6787 307.5418 -49093.5268 -27166.1217 310.9360 -134.4276 -123.8499 310705.7888 -10.3310 -10.0803 PRESSURE: 46672000 -40.851 -117.536 -221.048 -117.536 -433.284 146.425 -221.048 146.425 175.171 GPRESSURE: 46672000 81.7832 147.325 -242.853 -47.8819 -357.595 119.098 -278.864 -104.743 37.3349 PRESSAVG: 46672000 -31.1178 -19.5772 0.712083 -19.5772 -4.44841 42.3729 0.712083 42.3729 16.807 GPRESSAVG: 46672000 -30.9996 -20.7268 0.197737 -19.3159 -6.30199 40.8907 1.10598 39.8819 16.4334 TIMING: 46672000 CPU: 48507.2, 0.00836013/step Wall: 48507.2, 0.00836013/step, 7.72848 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46672000 1907.6311 10321.1592 6787.4897 85.5413 -67933.0296 -561.5502 0.0000 0.0000 22216.8843 -27175.8743 313.9580 -49392.7585 -26994.6811 310.3331 -99.6547 -79.4922 310494.1301 -6.2531 -6.9561 LDB: ============= START OF LOAD BALANCING ============== 48512 LDB: ============== END OF LOAD BALANCING =============== 48512 LDB: =============== DONE WITH MIGRATION ================ 48512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48512.3 LDB: Largest compute 1114 load 0.039090 is 13.2% of average load 0.296797 LDB: Average compute 0.010215 is 3.4% of average load 0.296797 LDB: TIME 48512.3 LOAD: AVG 0.296797 MAX 0.319798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48512.3 LOAD: AVG 0.296797 MAX 0.319798 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48512.3 LOAD: AVG 0.296797 MAX 0.312775 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48512.3 LDB: =============== DONE WITH MIGRATION ================ 48512.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46672500 137.817 -45.4096 44.098 -45.4096 435.979 65.2281 44.098 65.2281 -560.258 GPRESSURE: 46672500 186.53 -28.067 -41.4642 49.484 408.173 -27.9532 341.931 92.0107 -546.763 PRESSAVG: 46672500 -1.77242 23.6712 -26.142 23.6712 29.3409 50.3692 -26.142 50.3692 14.7795 GPRESSAVG: 46672500 0.0586842 23.2999 -26.3243 23.141 27.8451 50.0121 -25.6423 50.7292 15.0476 TIMING: 46672500 CPU: 48511.4, 0.00841997/step Wall: 48511.4, 0.00841997/step, 7.78262 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46672500 1885.0092 10277.4576 6815.4734 87.8664 -67836.9109 -515.0916 0.0000 0.0000 22040.1516 -27246.0444 311.4605 -49286.1960 -27071.1723 310.7703 4.5125 15.9803 310394.6134 14.1160 14.3171 PRESSURE: 46673000 -16.0178 -403.564 -255.408 -403.564 18.1829 62.2261 -255.408 62.2261 679.892 GPRESSURE: 46673000 81.4227 -247.688 -106.652 -397.654 -24.6026 73.4283 -122.143 -177.221 670.715 PRESSAVG: 46673000 20.4527 8.99313 18.1483 8.99313 -66.6715 19.9885 18.1483 19.9885 -15.1708 GPRESSAVG: 46673000 20.2376 10.4779 17.4899 9.40674 -68.8777 22.0554 17.4432 21.6843 -16.8947 TIMING: 46673000 CPU: 48515.6, 0.00834337/step Wall: 48515.6, 0.00834337/step, 7.71067 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46673000 1886.5255 10358.4873 6802.3321 79.0426 -67524.0796 -581.7596 0.0000 0.0000 22111.2746 -26868.1771 312.4656 -48979.4517 -26696.8771 311.4015 227.3523 242.5117 310793.0920 -20.4632 -21.8449 PRESSURE: 46673500 -259.713 -125.87 -110.148 -125.87 230.41 360.165 -110.148 360.165 100.588 GPRESSURE: 46673500 -260.836 13.7305 5.30224 8.7831 162.6 314.655 -145.04 508.017 279.321 PRESSAVG: 46673500 -30.6794 18.0134 15.0625 18.0134 -2.07312 47.3439 15.0625 47.3439 -7.15293 GPRESSAVG: 46673500 -31.1562 17.4274 15.9186 19.7696 -2.58193 47.5027 14.2036 47.5161 -6.54135 TIMING: 46673500 CPU: 48519.8, 0.00832574/step Wall: 48519.8, 0.00832574/step, 7.69322 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46673500 1830.6711 10301.1998 6800.6677 90.6853 -67401.8395 -770.0099 0.0000 0.0000 21875.4941 -27273.1314 309.1337 -49148.6255 -27105.6595 311.4917 23.7616 60.3613 311729.9451 -13.3018 -13.4265 LDB: ============= START OF LOAD BALANCING ============== 48525.3 LDB: ============== END OF LOAD BALANCING =============== 48525.3 LDB: =============== DONE WITH MIGRATION ================ 48525.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48525.7 LDB: Largest compute 144 load 0.041147 is 13.8% of average load 0.298379 LDB: Average compute 0.010257 is 3.4% of average load 0.298379 LDB: TIME 48525.7 LOAD: AVG 0.298379 MAX 0.323195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48525.7 LOAD: AVG 0.298379 MAX 0.323195 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48525.7 LOAD: AVG 0.298379 MAX 0.31429 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48525.7 LDB: =============== DONE WITH MIGRATION ================ 48525.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46674000 -106.841 337.943 -33.7054 337.943 430.59 -91.0257 -33.7054 -91.0257 536.994 GPRESSURE: 46674000 3.9877 54.2735 44.0867 322.999 227.949 -147.004 -75.3281 -77.185 614.158 PRESSAVG: 46674000 25.4099 81.036 -13.1871 81.036 -22.4938 -12.9929 -13.1871 -12.9929 -5.89385 GPRESSAVG: 46674000 25.6154 78.8744 -15.2627 80.7528 -23.3146 -13.3193 -13.0263 -13.3207 -6.46522 TIMING: 46674000 CPU: 48523.9, 0.00833999/step Wall: 48523.9, 0.00833999/step, 7.70523 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46674000 1880.3379 10429.5244 6832.6138 87.2051 -67569.7029 -676.7840 0.0000 0.0000 21950.2552 -27066.5506 310.1901 -49016.8058 -26889.9288 310.8066 286.9143 282.0317 309516.3532 -0.9926 -1.3882 PRESSURE: 46674500 251.95 -296.3 146.709 -296.3 -464.194 -64.0098 146.709 -64.0098 22.6735 GPRESSURE: 46674500 250.852 -285.649 31.6709 -430.465 -377.893 53.8387 274.588 -248.396 30.6139 PRESSAVG: 46674500 -29.3222 -43.8402 3.28539 -43.8402 -8.5638 62.5783 3.28539 62.5783 27.5451 GPRESSAVG: 46674500 -31.2206 -44.8821 3.99491 -44.096 -8.80002 62.6178 2.608 61.5326 28.3639 TIMING: 46674500 CPU: 48528.1, 0.00834157/step Wall: 48528.1, 0.00834157/step, 7.70552 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46674500 1852.2073 10369.6218 6830.8932 84.1956 -67438.0844 -750.6410 0.0000 0.0000 22148.7488 -26903.0588 312.9952 -49051.8076 -26733.9853 311.7767 -63.1899 -32.1424 311569.1557 -3.4470 -3.8856 PRESSURE: 46675000 276.955 -341.501 -83.0798 -341.501 -179.121 212.519 -83.0798 212.519 105.243 GPRESSURE: 46675000 343.359 -394.07 -3.13421 -22.8825 -26.2067 240.415 135.752 345.674 -35.7801 PRESSAVG: 46675000 40.301 -43.5553 22.944 -43.5553 -36.7838 82.1379 22.944 82.1379 5.59109 GPRESSAVG: 46675000 42.1892 -43.8776 21.4197 -43.6826 -37.5037 81.8873 25.8982 82.779 5.53051 TIMING: 46675000 CPU: 48532.3, 0.0083479/step Wall: 48532.3, 0.00834791/step, 7.71022 hours remaining, 3851.933594 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: 46675000 1825.2817 10358.7848 6841.4859 82.2795 -67458.4468 -788.7489 0.0000 0.0000 22002.8282 -27136.5357 310.9331 -49139.3639 -26962.2708 311.7410 67.6925 93.7906 310491.0383 3.0361 3.4053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46675000 WRITING COORDINATES TO DCD FILE AT STEP 46675000 WRITING COORDINATES TO RESTART FILE AT STEP 46675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46675500 -254.647 23.8951 4.83961 23.8951 -525.643 -51.6089 4.83961 -51.6089 -378.355 GPRESSURE: 46675500 -365.611 68.5667 100.238 116.951 -400.73 129.113 -57.6795 -3.77226 -381.466 PRESSAVG: 46675500 60.2146 -9.21489 67.0692 -9.21489 -26.7283 30.2742 67.0692 30.2742 11.2103 GPRESSAVG: 46675500 59.4604 -9.91587 67.9065 -11.5455 -27.2547 30.5597 66.4994 30.5583 9.9137 TIMING: 46675500 CPU: 48536.5, 0.00844365/step Wall: 48536.5, 0.00844364/step, 7.79747 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46675500 1888.0473 10435.5315 6814.5864 81.9868 -67709.8492 -495.9566 0.0000 0.0000 21715.5058 -27270.1480 306.8728 -48985.6538 -27115.8139 310.7700 -386.2152 -382.6023 311096.6407 14.8989 14.0398 LDB: ============= START OF LOAD BALANCING ============== 48538.7 LDB: ============== END OF LOAD BALANCING =============== 48538.7 LDB: =============== DONE WITH MIGRATION ================ 48538.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48539.1 LDB: Largest compute 144 load 0.041805 is 14.1% of average load 0.296013 LDB: Average compute 0.010191 is 3.4% of average load 0.296013 LDB: TIME 48539.1 LOAD: AVG 0.296013 MAX 0.318943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48539.1 LOAD: AVG 0.296013 MAX 0.318943 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48539.1 LOAD: AVG 0.296013 MAX 0.312043 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48539.1 LDB: =============== DONE WITH MIGRATION ================ 48539.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46676000 541.46 37.4779 -207.45 37.4779 37.4978 -6.19147 -207.45 -6.19147 161.812 GPRESSURE: 46676000 420.802 -29.1076 -300.644 -26.3182 290.962 -177.515 -24.5301 84.1628 158.244 PRESSAVG: 46676000 6.83692 20.1789 70.7273 20.1789 -56.1241 4.61219 70.7273 4.61219 -17.6801 GPRESSAVG: 46676000 7.73585 19.7777 68.3586 20.9106 -56.7126 4.29717 73.7318 6.78516 -16.4574 TIMING: 46676000 CPU: 48540.7, 0.00840102/step Wall: 48540.7, 0.00840102/step, 7.75694 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46676000 1834.8491 10416.7597 6809.5210 79.8219 -67745.0746 -567.2375 0.0000 0.0000 21942.5551 -27228.8052 310.0813 -49171.3604 -27052.3602 310.8554 246.9233 290.0027 311010.7035 -22.3224 -21.8114 PRESSURE: 46676500 -311.899 174.407 386.285 174.407 44.5876 -125.218 386.285 -125.218 -116.745 GPRESSURE: 46676500 -296.317 152.233 204.669 -84.4284 -43.85 92.0834 236.968 -78.3244 16.2704 PRESSAVG: 46676500 35.3349 37.2978 61.896 37.2978 -43.0743 -34.167 61.896 -34.167 6.56782 GPRESSAVG: 46676500 34.3115 35.1939 62.7753 34.8132 -44.8161 -33.6968 59.4527 -33.6925 5.99104 TIMING: 46676500 CPU: 48544.9, 0.00840881/step Wall: 48544.9, 0.00840881/step, 7.76297 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46676500 1872.1657 10533.0684 6808.5313 77.1822 -67645.4373 -716.2958 0.0000 0.0000 21956.7343 -27114.0511 310.2817 -49070.7855 -26943.4977 310.9193 -128.0188 -107.9655 309707.0125 -0.3905 -1.5045 PRESSURE: 46677000 -98.0548 169.508 259.819 169.508 -796.254 87.4513 259.819 87.4513 -556.882 GPRESSURE: 46677000 3.22388 111.016 241.42 1.97855 -634.465 93.4047 293.504 -60.1562 -773.856 PRESSAVG: 46677000 46.0533 -24.121 -3.33292 -24.121 27.5031 34.2875 -3.33292 34.2875 8.6992 GPRESSAVG: 46677000 44.6299 -27.4648 -2.49248 -23.6645 27.7042 34.3415 -4.63233 32.3545 8.30956 TIMING: 46677000 CPU: 48549.1, 0.0084595/step Wall: 48549.1, 0.0084595/step, 7.80859 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46677000 1870.7414 10385.0986 6761.5955 73.7977 -67413.2110 -793.6124 0.0000 0.0000 22030.6035 -27084.9868 311.3256 -49115.5903 -26909.5663 312.2495 -483.7305 -468.3657 310683.9851 27.4185 26.8812 LDB: ============= START OF LOAD BALANCING ============== 48552.2 LDB: ============== END OF LOAD BALANCING =============== 48552.2 LDB: =============== DONE WITH MIGRATION ================ 48552.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48552.6 LDB: Largest compute 952 load 0.039354 is 13.2% of average load 0.298312 LDB: Average compute 0.010250 is 3.4% of average load 0.298312 LDB: TIME 48552.6 LOAD: AVG 0.298312 MAX 0.32192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48552.6 LOAD: AVG 0.298312 MAX 0.32192 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48552.6 LOAD: AVG 0.298312 MAX 0.31393 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48552.6 LDB: =============== DONE WITH MIGRATION ================ 48552.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46677500 -424.489 343.361 -20.8214 343.361 -535.133 -67.2768 -20.8214 -67.2768 -37.0759 GPRESSURE: 46677500 -279.111 300.331 -2.36901 214.736 -516.162 -73.3696 -82.3183 -105.037 -129.443 PRESSAVG: 46677500 10.4434 17.2337 39.461 17.2337 -41.8323 1.72265 39.461 1.72265 23.0774 GPRESSAVG: 46677500 11.1051 17.2353 41.322 18.0398 -39.3925 1.51212 40.4204 1.4224 22.5143 TIMING: 46677500 CPU: 48553.3, 0.00840396/step Wall: 48553.3, 0.00840396/step, 7.75615 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46677500 1918.1326 10515.6800 6816.6202 86.2725 -67142.9405 -1097.8267 0.0000 0.0000 21891.3473 -27012.7146 309.3577 -48904.0619 -26838.0617 311.4881 -332.2326 -308.2387 311502.9725 -2.7705 -1.9244 PRESSURE: 46678000 234.43 -42.2327 1.05979 -42.2327 -390.894 211.248 1.05979 211.248 -48.64 GPRESSURE: 46678000 299.388 -29.9859 47.6165 -58.9183 -413.733 439.163 -230.427 24.5072 7.59463 PRESSAVG: 46678000 -24.9969 -49.7484 39.3175 -49.7484 -16.6444 -14.0342 39.3175 -14.0342 -25.0789 GPRESSAVG: 46678000 -25.008 -50.9168 37.5076 -50.5625 -18.2592 -16.0969 39.0919 -11.7038 -24.7441 TIMING: 46678000 CPU: 48557.5, 0.00838248/step Wall: 48557.5, 0.00838248/step, 7.73517 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46678000 1866.8817 10332.2850 6849.7272 78.8027 -67735.0212 -678.2543 0.0000 0.0000 21924.5766 -27361.0024 309.8273 -49285.5790 -27188.0323 311.1342 -68.3678 -35.5837 311490.6677 -22.2401 -22.6704 PRESSURE: 46678500 -125.452 409.386 -271.426 409.386 222.688 -481.764 -271.426 -481.764 -195.486 GPRESSURE: 46678500 -163.596 286.368 -190.134 217.296 230.004 -402.713 -444.461 -403.577 -98.5889 PRESSAVG: 46678500 -8.34385 -7.79761 108.535 -7.79761 -13.1374 -12.2069 108.535 -12.2069 -7.48041 GPRESSAVG: 46678500 -7.13548 -5.37392 109.514 -7.65172 -13.4936 -12.2623 109.571 -10.3793 -7.10206 TIMING: 46678500 CPU: 48561.7, 0.00840491/step Wall: 48561.7, 0.00840491/step, 7.75469 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46678500 1856.5604 10298.6847 6807.1574 87.0240 -67642.9287 -513.4886 0.0000 0.0000 21792.5706 -27314.4203 307.9618 -49106.9909 -27146.5269 309.8318 -32.7499 -10.7269 311207.4552 -9.6539 -9.2437 LDB: ============= START OF LOAD BALANCING ============== 48565.7 LDB: ============== END OF LOAD BALANCING =============== 48565.7 LDB: =============== DONE WITH MIGRATION ================ 48565.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48566 LDB: Largest compute 144 load 0.040226 is 13.5% of average load 0.296973 LDB: Average compute 0.010210 is 3.4% of average load 0.296973 LDB: TIME 48566 LOAD: AVG 0.296973 MAX 0.322463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48566 LOAD: AVG 0.296973 MAX 0.322463 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48566 LOAD: AVG 0.296973 MAX 0.313135 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48566 LDB: =============== DONE WITH MIGRATION ================ 48566 Info: useSync: 1 useProxySync: 0 PRESSURE: 46679000 254.857 259.135 -411.037 259.135 -98.8744 18.6905 -411.037 18.6905 -367.909 GPRESSURE: 46679000 208.018 242.026 -300.219 305.216 -16.5381 289.811 -309.606 -74.1187 -405.268 PRESSAVG: 46679000 32.6702 51.1628 31.0814 51.1628 -26.8621 69.7157 31.0814 69.7157 22.7769 GPRESSAVG: 46679000 30.3934 51.0236 32.0759 54.3152 -25.5058 70.066 31.1565 68.9425 23.4642 TIMING: 46679000 CPU: 48566, 0.0084372/step Wall: 48566, 0.00843719/step, 7.78331 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46679000 1890.4743 10311.2113 6826.9095 75.3257 -67620.1157 -757.9131 0.0000 0.0000 22161.7636 -27112.3445 313.1791 -49274.1081 -26938.7778 310.3823 -70.6423 -71.2626 310968.8249 9.5283 9.4506 PRESSURE: 46679500 -273.37 57.2428 62.8609 57.2428 -536.09 195.332 62.8609 195.332 -110.7 GPRESSURE: 46679500 -373.968 -28.8001 27.7025 -20.4208 -372.768 41.7902 23.8993 100.755 -59.6941 PRESSAVG: 46679500 34.9545 2.62322 44.463 2.62322 -6.40144 -14.3658 44.463 -14.3658 11.3147 GPRESSAVG: 46679500 35.4672 2.10496 44.4022 1.7692 -6.94761 -14.112 43.5987 -16.1129 13.1933 TIMING: 46679500 CPU: 48570.1, 0.00831152/step Wall: 48570.1, 0.00831153/step, 7.66623 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46679500 1846.0410 10372.9662 6846.9335 79.7627 -67482.5938 -770.0852 0.0000 0.0000 22007.4357 -27099.5400 310.9982 -49106.9756 -26926.7730 311.4353 -306.7200 -268.8099 311041.4996 13.2892 13.9043 WRITING COORDINATES TO DCD FILE AT STEP 46680000 WRITING COORDINATES TO RESTART FILE AT STEP 46680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46680000 266.606 243.32 101.294 243.32 144.367 45.4999 101.294 45.4999 -51.2067 GPRESSURE: 46680000 177.529 114.822 -28.648 -62.2835 135.908 248.328 207.625 -208.563 26.6585 PRESSAVG: 46680000 -43.3964 -21.5219 16.3566 -21.5219 38.2329 -2.87675 16.3566 -2.87675 0.417426 GPRESSAVG: 46680000 -43.9153 -22.6784 17.3484 -22.5235 38.3302 -2.01492 18.4173 1.03984 1.13826 TIMING: 46680000 CPU: 48574.3, 0.0084208/step Wall: 48574.3, 0.0084208/step, 7.76585 hours remaining, 3851.933594 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: 46680000 1909.4025 10307.1766 6852.8064 80.3258 -67749.8179 -623.6239 0.0000 0.0000 21849.8525 -27373.8782 308.7713 -49223.7306 -27198.6917 310.5449 119.9220 113.3651 310654.0936 -1.5820 -1.4823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46680000 LDB: ============= START OF LOAD BALANCING ============== 48579.1 LDB: ============== END OF LOAD BALANCING =============== 48579.1 LDB: =============== DONE WITH MIGRATION ================ 48579.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48579.4 LDB: Largest compute 128 load 0.040257 is 13.6% of average load 0.296092 LDB: Average compute 0.010176 is 3.4% of average load 0.296092 LDB: TIME 48579.4 LOAD: AVG 0.296092 MAX 0.320325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48579.4 LOAD: AVG 0.296092 MAX 0.320325 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48579.4 LOAD: AVG 0.296092 MAX 0.312218 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48579.4 LDB: =============== DONE WITH MIGRATION ================ 48579.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46680500 601.473 -27.8241 50.0715 -27.8241 -311.73 -29.107 50.0715 -29.107 18.1199 GPRESSURE: 46680500 581.997 -193.146 -115.909 -124.561 -237.925 -27.2795 67.1703 188.03 6.84284 PRESSAVG: 46680500 31.7818 -35.7053 26.6606 -35.7053 -34.144 -9.57264 26.6606 -9.57264 12.3731 GPRESSAVG: 46680500 31.3072 -34.6284 27.0795 -34.8169 -33.2215 -9.841 26.4966 -10.7233 13.6432 TIMING: 46680500 CPU: 48578.5, 0.0083866/step Wall: 48578.5, 0.0083866/step, 7.73314 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46680500 1818.0926 10216.8249 6826.7284 91.4179 -67605.8594 -545.0381 0.0000 0.0000 21807.3539 -27390.4797 308.1707 -49197.8336 -27219.3614 309.7048 102.6211 116.9716 312201.0739 3.3370 3.9096 PRESSURE: 46681000 -463.276 -224.871 104.722 -224.871 -846.78 60.6849 104.722 60.6849 -750.152 GPRESSURE: 46681000 -477.501 -110.11 110.619 -234.644 -629.115 234.599 57.7677 194.395 -819.641 PRESSAVG: 46681000 -31.7572 -46.911 26.1173 -46.911 29.9026 -27.3297 26.1173 -27.3297 -6.85791 GPRESSAVG: 46681000 -33.1407 -48.965 27.9984 -43.7163 28.1765 -27.4595 26.9543 -26.8419 -6.72867 TIMING: 46681000 CPU: 48582.7, 0.00834456/step Wall: 48582.7, 0.00834456/step, 7.69322 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46681000 1887.1714 10343.4656 6788.7641 78.0871 -67731.7198 -739.4156 0.0000 0.0000 21983.1686 -27390.4787 310.6553 -49373.6472 -27225.4857 308.8943 -686.7360 -642.0856 311349.4945 -2.9042 -3.8976 PRESSURE: 46681500 -202.898 398.442 378.778 398.442 -362.294 -652.294 378.778 -652.294 -409.836 GPRESSURE: 46681500 -224.529 262.682 216.34 318.127 -400.567 -627.239 497.856 -593.748 -340.447 PRESSAVG: 46681500 36.5496 -6.68486 42.5047 -6.68486 52.2972 22.1058 42.5047 22.1058 9.91447 GPRESSAVG: 46681500 36.8158 -5.46821 40.695 -8.38063 51.7727 21.4769 40.5461 20.5518 10.1807 TIMING: 46681500 CPU: 48586.9, 0.00834062/step Wall: 48586.9, 0.00834062/step, 7.68843 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46681500 1917.6466 10339.7508 6824.9736 77.6141 -67765.9267 -699.4679 0.0000 0.0000 21854.7732 -27450.6364 308.8408 -49305.4096 -27296.4669 309.3556 -325.0095 -321.8477 311173.2161 32.9204 32.9231 LDB: ============= START OF LOAD BALANCING ============== 48592.4 LDB: ============== END OF LOAD BALANCING =============== 48592.4 LDB: =============== DONE WITH MIGRATION ================ 48592.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48592.8 LDB: Largest compute 2942 load 0.037686 is 12.7% of average load 0.297597 LDB: Average compute 0.010224 is 3.4% of average load 0.297597 LDB: TIME 48592.8 LOAD: AVG 0.297597 MAX 0.319728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48592.8 LOAD: AVG 0.297597 MAX 0.319728 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48592.8 LOAD: AVG 0.297597 MAX 0.313764 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48592.8 LDB: =============== DONE WITH MIGRATION ================ 48592.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46682000 -264.954 5.93637 59.3434 5.93637 128.797 122.777 59.3434 122.777 -331.956 GPRESSURE: 46682000 -190.897 -24.5651 85.1661 -55.2713 80.0653 92.8369 225.828 -29.5695 -310.787 PRESSAVG: 46682000 -15.6324 -40.3647 13.1762 -40.3647 37.2043 66.2477 13.1762 66.2477 15.0114 GPRESSAVG: 46682000 -14.7956 -40.2218 15.0075 -39.6145 37.2534 66.5715 11.8624 65.9446 14.2554 TIMING: 46682000 CPU: 48591, 0.00835674/step Wall: 48591, 0.00835674/step, 7.70213 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46682000 1896.4500 10404.5270 6834.0185 82.8587 -67605.4857 -695.2273 0.0000 0.0000 21758.5451 -27324.3137 307.4810 -49082.8588 -27158.4259 309.3560 -156.0377 -140.5396 311439.5910 12.1944 12.2378 PRESSURE: 46682500 205.674 -264.218 420.136 -264.218 119.592 173.452 420.136 173.452 -586.911 GPRESSURE: 46682500 220.996 -357.395 397.572 -275.518 146.647 21.8085 271.062 30.5331 -655.363 PRESSAVG: 46682500 -33.9313 -44.3066 41.167 -44.3066 -4.28977 64.0462 41.167 64.0462 -20.7864 GPRESSAVG: 46682500 -32.325 -40.6451 38.1555 -46.5484 -3.02074 64.904 42.0877 64.0713 -21.6281 TIMING: 46682500 CPU: 48595.2, 0.00840563/step Wall: 48595.2, 0.00840563/step, 7.74603 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46682500 1866.0093 10399.4867 6810.2552 86.8148 -67897.7121 -609.1666 0.0000 0.0000 21945.3434 -27398.9692 310.1207 -49344.3126 -27227.4198 309.5623 -87.2151 -95.9069 311163.7075 -19.6692 -18.9913 PRESSURE: 46683000 279.388 -203.533 -149 -203.533 -120.736 96.5916 -149 96.5916 -29.2836 GPRESSURE: 46683000 345.479 -173.231 -101.99 -190.462 -78.8942 28.4328 -94.2966 134.108 -101.653 PRESSAVG: 46683000 40.3152 31.2394 27.0881 31.2394 -20.3732 31.6775 27.0881 31.6775 -24.5224 GPRESSAVG: 46683000 39.8086 30.8463 29.2253 30.9388 -20.804 32.6581 24.9464 31.4208 -25.8661 TIMING: 46683000 CPU: 48599.4, 0.00840911/step Wall: 48599.4, 0.00840911/step, 7.74806 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46683000 1850.5331 10267.4958 6853.0482 78.7998 -67774.3484 -757.6155 0.0000 0.0000 21987.5573 -27494.5296 310.7173 -49482.0868 -27315.7818 310.1683 43.1230 54.9771 310404.3024 -1.5268 -2.2872 PRESSURE: 46683500 370.865 -87.3418 55.7894 -87.3418 -116.458 82.5016 55.7894 82.5016 506.193 GPRESSURE: 46683500 354.488 -125.165 10.6134 34.4734 44.9318 181.275 176.479 73.9631 390.597 PRESSAVG: 46683500 8.25315 -11.808 28.4043 -11.808 3.21902 108.504 28.4043 108.504 24.9656 GPRESSAVG: 46683500 9.02328 -14.0266 28.0741 -10.7978 3.14598 107.905 26.9552 109.098 24.75 TIMING: 46683500 CPU: 48603.6, 0.00836551/step Wall: 48603.6, 0.00836551/step, 7.70673 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46683500 1820.3981 10282.3586 6857.1522 86.3658 -67876.8534 -625.6400 0.0000 0.0000 22026.6594 -27429.5592 311.2698 -49456.2187 -27257.0603 309.8472 253.5334 263.3387 311582.7022 12.1459 12.3064 LDB: ============= START OF LOAD BALANCING ============== 48605.9 LDB: ============== END OF LOAD BALANCING =============== 48605.9 LDB: =============== DONE WITH MIGRATION ================ 48605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48606.2 LDB: Largest compute 2942 load 0.038680 is 13.0% of average load 0.296846 LDB: Average compute 0.010212 is 3.4% of average load 0.296846 LDB: TIME 48606.2 LOAD: AVG 0.296846 MAX 0.31636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48606.2 LOAD: AVG 0.296846 MAX 0.31636 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48606.2 LOAD: AVG 0.296846 MAX 0.312549 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48606.2 LDB: =============== DONE WITH MIGRATION ================ 48606.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46684000 118.138 200.926 -223.7 200.926 167.064 86.1107 -223.7 86.1107 43.6689 GPRESSURE: 46684000 82.4928 162.377 -272.621 159.163 197.291 42.4773 -51.728 228.526 37.8112 PRESSAVG: 46684000 -24.3217 9.78041 94.994 9.78041 -17.3769 65.5101 94.994 65.5101 -6.65233 GPRESSAVG: 46684000 -23.6412 10.5188 95.7585 8.74272 -15.9902 65.2568 96.7946 62.8204 -6.65067 TIMING: 46684000 CPU: 48607.8, 0.00836584/step Wall: 48607.8, 0.00836584/step, 7.70587 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46684000 1847.1245 10344.5364 6843.4240 82.1527 -67719.4569 -721.5313 0.0000 0.0000 21961.8346 -27361.9160 310.3538 -49323.7506 -27184.5525 310.1383 109.6239 105.8651 311100.9947 -16.1170 -15.4273 PRESSURE: 46684500 429.362 99.7286 122.312 99.7286 313.078 -275.575 122.312 -275.575 -596.964 GPRESSURE: 46684500 401.033 -172.971 23.548 -78.7724 305.28 -298.62 -120.979 -474.909 -470.469 PRESSAVG: 46684500 74.7439 13.539 58.8282 13.539 -61.5264 7.81459 58.8282 7.81459 -33.8812 GPRESSAVG: 46684500 74.297 13.4571 58.6525 13.215 -61.8102 9.21597 60.4984 7.87443 -32.8886 TIMING: 46684500 CPU: 48612, 0.00841823/step Wall: 48612, 0.00841823/step, 7.75296 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46684500 1875.1303 10189.4336 6902.3177 81.6209 -68048.8357 -435.2050 0.0000 0.0000 21816.1522 -27619.3859 308.2951 -49435.5382 -27439.5810 309.6509 48.4918 78.6145 309629.9705 -6.8879 -6.8006 WRITING COORDINATES TO DCD FILE AT STEP 46685000 WRITING COORDINATES TO RESTART FILE AT STEP 46685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46685000 -246.395 -60.9491 -85.5856 -60.9491 224.139 146.473 -85.5856 146.473 -385.938 GPRESSURE: 46685000 -301.887 -107.455 -253.728 -187.083 316.42 213.963 95.156 128.601 -328.038 PRESSAVG: 46685000 77.2214 38.3174 -41.7395 38.3174 1.25406 -42.2872 -41.7395 -42.2872 1.51741 GPRESSAVG: 46685000 76.396 40.478 -43.4786 37.6334 2.0671 -41.5419 -42.4894 -43.0162 0.990355 TIMING: 46685000 CPU: 48616.2, 0.00839199/step Wall: 48616.2, 0.00839199/step, 7.72762 hours remaining, 3851.933594 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: 46685000 1843.0393 10427.0498 6824.2233 79.9160 -67936.9902 -518.0759 0.0000 0.0000 21830.6744 -27450.1633 308.5003 -49280.8378 -27279.1174 309.8006 -136.0646 -104.5016 310615.1285 26.6643 26.4845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46685000 LDB: ============= START OF LOAD BALANCING ============== 48619.3 LDB: ============== END OF LOAD BALANCING =============== 48619.3 LDB: =============== DONE WITH MIGRATION ================ 48619.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48619.6 LDB: Largest compute 143 load 0.038430 is 12.9% of average load 0.298235 LDB: Average compute 0.010247 is 3.4% of average load 0.298235 LDB: TIME 48619.6 LOAD: AVG 0.298235 MAX 0.319837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48619.6 LOAD: AVG 0.298235 MAX 0.319837 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48619.6 LOAD: AVG 0.298235 MAX 0.31423 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48619.6 LDB: =============== DONE WITH MIGRATION ================ 48619.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46685500 316.392 -155.386 160.228 -155.386 320.311 -569.88 160.228 -569.88 605.632 GPRESSURE: 46685500 496.289 -182.19 203.274 -143.218 111.743 -432.97 233.015 -547.733 672.372 PRESSAVG: 46685500 -14.7346 -15.0127 -4.299 -15.0127 22.0633 26.8536 -4.299 26.8536 -11.3151 GPRESSAVG: 46685500 -12.1131 -13.681 -2.52189 -13.9005 20.1227 27.9999 -5.54007 27.0933 -12.2175 TIMING: 46685500 CPU: 48620.4, 0.00842708/step Wall: 48620.4, 0.00842708/step, 7.75877 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46685500 1892.0164 10356.4768 6836.0793 97.0457 -68062.4268 -546.8248 0.0000 0.0000 21964.3180 -27463.3155 310.3889 -49427.6335 -27288.8382 310.0982 414.1119 426.8014 309705.1514 -1.3288 -1.4027 PRESSURE: 46686000 216.865 -107.45 -108.427 -107.45 31.6393 -138.193 -108.427 -138.193 244.116 GPRESSURE: 46686000 292.737 -121.714 -62.1811 -36.2786 204.847 -92.7832 -158.992 8.47853 71.8133 PRESSAVG: 46686000 16.6275 25.8769 -11.5402 25.8769 -121.924 5.65872 -11.5402 5.65872 -5.82722 GPRESSAVG: 46686000 17.6766 24.6183 -12.2838 26.0571 -120.362 4.33788 -8.95096 4.35542 -7.49845 TIMING: 46686000 CPU: 48624.6, 0.00841707/step Wall: 48624.6, 0.00841707/step, 7.74838 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46686000 1815.0322 10476.6542 6815.9007 81.9534 -67805.9936 -742.6683 0.0000 0.0000 21879.9565 -27479.1650 309.1967 -49359.1214 -27311.7367 309.8918 164.2067 189.7992 310584.9105 -37.0414 -36.7279 PRESSURE: 46686500 430.582 426.372 -104.848 426.372 -46.864 454.358 -104.848 454.358 334.789 GPRESSURE: 46686500 141.307 227.444 -339.174 269.788 194.371 499.39 34.1254 540.565 362.048 PRESSAVG: 46686500 36.6739 12.7563 16.9654 12.7563 23.0022 35.8406 16.9654 35.8406 -2.70948 GPRESSAVG: 46686500 35.5537 13.1694 16.0262 12.3056 24.1633 36.2393 16.2562 37.8181 0.0932891 TIMING: 46686500 CPU: 48628.9, 0.00855022/step Wall: 48628.9, 0.00855021/step, 7.86976 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46686500 1857.9946 10246.6986 6849.8310 101.7151 -67956.5254 -555.0628 0.0000 0.0000 22008.7551 -27446.5937 311.0168 -49455.3489 -27271.7548 309.7394 239.5026 232.5754 309955.3805 18.9889 19.9368 LDB: ============= START OF LOAD BALANCING ============== 48632.9 LDB: ============== END OF LOAD BALANCING =============== 48632.9 LDB: =============== DONE WITH MIGRATION ================ 48632.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48633.2 LDB: Largest compute 2936 load 0.040797 is 13.7% of average load 0.297012 LDB: Average compute 0.010226 is 3.4% of average load 0.297012 LDB: TIME 48633.2 LOAD: AVG 0.297012 MAX 0.318746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48633.2 LOAD: AVG 0.297012 MAX 0.318746 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48633.2 LOAD: AVG 0.297012 MAX 0.313216 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48633.2 LDB: =============== DONE WITH MIGRATION ================ 48633.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46687000 -222.12 181.489 -68.4324 181.489 -559.485 9.31071 -68.4324 9.31071 138.248 GPRESSURE: 46687000 -241.085 220.586 -112.366 -179.093 -487.656 63.6165 78.7038 -74.3458 133.939 PRESSAVG: 46687000 -22.1999 20.7715 22.195 20.7715 -1.48508 57.3587 22.195 57.3587 30.562 GPRESSAVG: 46687000 -19.1594 20.7984 21.2097 20.2811 -4.01723 56.6439 21.7291 59.2528 30.3539 TIMING: 46687000 CPU: 48633.2, 0.00849326/step Wall: 48633.2, 0.00849326/step, 7.81615 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46687000 1872.2270 10291.5886 6785.7306 80.7592 -67962.2067 -650.7806 0.0000 0.0000 22063.5257 -27519.1562 311.7908 -49582.6819 -27347.8104 309.9500 -214.4523 -198.2673 310097.6171 2.2924 2.3924 PRESSURE: 46687500 156.315 -178.221 22.2496 -178.221 345.837 24.4763 22.2496 24.4763 188.442 GPRESSURE: 46687500 78.3128 -131.682 -120.467 65.1974 235.276 201.428 162.629 83.0889 379.603 PRESSAVG: 46687500 -11.953 -16.4015 34.5525 -16.4015 -11.7339 1.9765 34.5525 1.9765 8.5143 GPRESSAVG: 46687500 -14.3287 -14.2986 35.4838 -14.7939 -10.1593 1.30979 35.2351 1.26378 9.13233 TIMING: 46687500 CPU: 48637.3, 0.0083691/step Wall: 48637.3, 0.00836911/step, 7.70074 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46687500 1877.8909 10218.6122 6835.4166 89.0035 -67686.9548 -575.7857 0.0000 0.0000 21934.7813 -27307.0360 309.9715 -49241.8173 -27144.6831 309.8416 230.1978 231.0640 310550.9448 -5.0575 -5.1186 PRESSURE: 46688000 222.177 495.592 -38.0847 495.592 -159.942 264.146 -38.0847 264.146 127.329 GPRESSURE: 46688000 114.423 267.853 -12.8122 226.675 -156.694 281.899 -30.6989 164.293 274.443 PRESSAVG: 46688000 -17.6397 15.5056 38.4431 15.5056 44.0585 16.6446 38.4431 16.6446 6.42317 GPRESSAVG: 46688000 -17.1603 14.0912 36.8666 12.2671 43.1562 17.8963 39.2682 14.2755 7.34012 TIMING: 46688000 CPU: 48641.5, 0.00836203/step Wall: 48641.5, 0.00836203/step, 7.69307 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46688000 1874.8525 10320.7717 6832.0637 78.3052 -67652.4324 -694.3001 0.0000 0.0000 22046.4132 -27194.3262 311.5490 -49240.7394 -27033.3036 309.7481 63.1878 77.3908 311071.3001 10.9473 11.1120 LDB: ============= START OF LOAD BALANCING ============== 48646.3 LDB: ============== END OF LOAD BALANCING =============== 48646.3 LDB: =============== DONE WITH MIGRATION ================ 48646.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48646.6 LDB: Largest compute 144 load 0.039766 is 13.4% of average load 0.297163 LDB: Average compute 0.010245 is 3.4% of average load 0.297163 LDB: TIME 48646.6 LOAD: AVG 0.297163 MAX 0.317831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48646.6 LOAD: AVG 0.297163 MAX 0.317831 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48646.6 LOAD: AVG 0.297163 MAX 0.313433 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48646.6 LDB: =============== DONE WITH MIGRATION ================ 48646.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46688500 432.798 -215.464 -360.044 -215.464 207.665 -291.856 -360.044 -291.856 197.555 GPRESSURE: 46688500 587.663 -160.782 -506.942 -244.829 169.065 -505.437 -50.5901 -391.289 88.0276 PRESSAVG: 46688500 5.58716 42.5929 -26.1631 42.5929 33.4192 32.7644 -26.1631 32.7644 -7.03089 GPRESSAVG: 46688500 4.21748 43.4685 -26.9215 43.9951 35.1861 31.9629 -25.6121 35.0191 -8.09615 TIMING: 46688500 CPU: 48645.7, 0.00841282/step Wall: 48645.7, 0.00841282/step, 7.73862 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46688500 1876.7115 10449.6164 6882.7113 78.8735 -67466.1998 -852.2554 0.0000 0.0000 21965.8653 -27064.6771 310.4107 -49030.5425 -26884.6646 311.5152 279.3391 281.5852 309810.5056 10.6585 10.4358 PRESSURE: 46689000 -257.577 -260.243 -322.301 -260.243 -316.42 112.384 -322.301 112.384 -223.618 GPRESSURE: 46689000 -327.717 -238.358 -218.248 -355.363 -241.337 123.244 -309.257 -20.8478 -158.838 PRESSAVG: 46689000 -42.8192 25.3433 3.15329 25.3433 12.6475 -16.1532 3.15329 -16.1532 21.6384 GPRESSAVG: 46689000 -44.6528 26.5312 4.53532 25.3469 13.3231 -15.0874 2.54008 -19.0899 21.6416 TIMING: 46689000 CPU: 48649.9, 0.00834935/step Wall: 48649.9, 0.00834935/step, 7.67908 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46689000 1901.8013 10340.5888 6853.1242 75.3030 -67769.9306 -588.2131 0.0000 0.0000 22041.8093 -27145.5171 311.4839 -49187.3264 -26971.6141 311.3772 -265.8716 -242.6307 311141.8788 -2.8445 -3.2294 PRESSURE: 46689500 66.0476 -244.046 -92.2622 -244.046 863.907 -365.488 -92.2622 -365.488 398.186 GPRESSURE: 46689500 332.08 -118.653 -103.233 -309.784 739.765 -312.016 -20.5011 -324.846 330.673 PRESSAVG: 46689500 -8.90111 19.223 -32.245 19.223 -23.5427 -92.5832 -32.245 -92.5832 4.1037 GPRESSAVG: 46689500 -10.3265 20.4689 -30.7025 20.9043 -24.1722 -91.7575 -32.0303 -90.9933 3.22668 TIMING: 46689500 CPU: 48654.1, 0.00836115/step Wall: 48654.1, 0.00836115/step, 7.68877 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46689500 1849.1091 10279.8452 6874.9256 74.0594 -67786.4747 -531.9307 0.0000 0.0000 21998.7086 -27241.7575 310.8749 -49240.4660 -27072.0867 310.8076 442.7135 467.5062 311325.2146 -9.4467 -10.4240 LDB: ============= START OF LOAD BALANCING ============== 48659.6 LDB: ============== END OF LOAD BALANCING =============== 48659.6 LDB: =============== DONE WITH MIGRATION ================ 48659.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48660 LDB: Largest compute 144 load 0.039559 is 13.3% of average load 0.296599 LDB: Average compute 0.010209 is 3.4% of average load 0.296599 LDB: TIME 48660 LOAD: AVG 0.296599 MAX 0.317851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48660 LOAD: AVG 0.296599 MAX 0.317851 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48660 LOAD: AVG 0.296599 MAX 0.312682 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48660 LDB: =============== DONE WITH MIGRATION ================ 48660 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46690000 WRITING COORDINATES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46690000 18.3435 583.318 235.033 583.318 -342.693 -204.34 235.033 -204.34 177.448 GPRESSURE: 46690000 126.662 730.983 160.646 518.238 -348.429 -195.363 125.186 -319 154.2 PRESSAVG: 46690000 -34.107 57.533 6.4783 57.533 6.32313 20.037 6.4783 20.037 -15.1295 GPRESSAVG: 46690000 -35.5823 54.9185 7.38979 56.6364 4.88776 18.4005 7.44573 20.2431 -14.9685 TIMING: 46690000 CPU: 48658.4, 0.00863893/step Wall: 48658.4, 0.00863893/step, 7.94302 hours remaining, 3851.933594 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: 46690000 1912.0282 10419.7212 6867.4302 68.3070 -67810.9970 -486.8156 0.0000 0.0000 22098.8198 -26931.5061 312.2896 -49030.3260 -26763.1774 311.0767 -48.9669 -22.5220 310626.1044 -14.3044 -15.2210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46690000 PRESSURE: 46690500 15.6742 84.2161 365.854 84.2161 292.469 87.8925 365.854 87.8925 70.5051 GPRESSURE: 46690500 63.9607 93.2682 362.257 154.439 212.886 67.5628 294.56 148.305 130.312 PRESSAVG: 46690500 -6.38673 81.3898 45.3927 81.3898 5.6577 -104.079 45.3927 -104.079 5.67628 GPRESSAVG: 46690500 -5.87419 81.1969 45.8281 79.0217 5.94742 -104.931 46.2303 -102.062 4.87135 TIMING: 46690500 CPU: 48662.6, 0.00842182/step Wall: 48662.6, 0.00842182/step, 7.74223 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46690500 1915.4961 10225.5162 6847.9282 73.3435 -67622.4485 -784.0951 0.0000 0.0000 21934.1749 -27410.0847 309.9629 -49344.2596 -27250.7794 309.8237 126.2163 135.7198 310964.2906 1.6491 1.6482 PRESSURE: 46691000 213.973 -285.223 170.93 -285.223 153.37 -261.762 170.93 -261.762 125.486 GPRESSURE: 46691000 160.455 -382.14 -65.763 -70.834 104.552 -248.212 338.215 -130.787 258.054 PRESSAVG: 46691000 -43.8127 48.7527 41.8467 48.7527 -17.7642 -8.38499 41.8467 -8.38499 -8.76766 GPRESSAVG: 46691000 -43.7592 48.4903 39.5561 51.2259 -17.5874 -6.65081 42.6131 -7.82862 -8.65664 TIMING: 46691000 CPU: 48666.8, 0.00834502/step Wall: 48666.8, 0.00834502/step, 7.67047 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46691000 1917.5740 10440.2200 6843.9174 80.2880 -67654.0403 -571.5977 0.0000 0.0000 21870.5779 -27073.0606 309.0642 -48943.6385 -26915.2748 309.3234 164.2762 174.3535 310384.9346 -23.4482 -23.3344 PRESSURE: 46691500 -508.01 120.065 59.721 120.065 -295.275 277.82 59.721 277.82 -333.367 GPRESSURE: 46691500 -456.424 107.149 -6.56654 46.8339 -230.259 276.753 89.0297 522.353 -346.101 PRESSAVG: 46691500 9.28638 49.9304 -3.06372 49.9304 -23.7832 -31.8617 -3.06372 -31.8617 3.3061 GPRESSAVG: 46691500 10.3049 47.8954 -2.62164 47.9088 -22.3381 -32.0663 -5.83154 -30.9488 1.62653 TIMING: 46691500 CPU: 48671, 0.00835808/step Wall: 48671, 0.00835808/step, 7.68131 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46691500 1939.5770 10409.3180 6827.8867 99.4038 -67542.4936 -659.0130 0.0000 0.0000 21910.1297 -27015.1915 309.6231 -48925.3211 -26845.4215 311.3855 -378.8839 -344.2612 311095.0470 -3.7302 -3.4689 LDB: ============= START OF LOAD BALANCING ============== 48673.2 LDB: ============== END OF LOAD BALANCING =============== 48673.2 LDB: =============== DONE WITH MIGRATION ================ 48673.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48673.5 LDB: Largest compute 3204 load 0.038984 is 13.2% of average load 0.296342 LDB: Average compute 0.010207 is 3.4% of average load 0.296342 LDB: TIME 48673.5 LOAD: AVG 0.296342 MAX 0.323267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48673.5 LOAD: AVG 0.296342 MAX 0.323267 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48673.5 LOAD: AVG 0.296342 MAX 0.312114 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48673.5 LDB: =============== DONE WITH MIGRATION ================ 48673.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46692000 -316.163 141.141 105.274 141.141 -408.356 -162.516 105.274 -162.516 -1113.55 GPRESSURE: 46692000 -317.935 -111.544 235.338 -46.1922 -365.143 -302.502 228.828 -21.1987 -1080.88 PRESSAVG: 46692000 18.837 24.1282 9.24429 24.1282 -14.4056 -2.23678 9.24429 -2.23678 -0.802709 GPRESSAVG: 46692000 16.7794 23.5174 8.32741 26.4761 -13.7348 -1.53896 10.3825 -3.49811 -0.958809 TIMING: 46692000 CPU: 48675.1, 0.00833841/step Wall: 48675.1, 0.00833841/step, 7.66207 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46692000 1875.4375 10390.5655 6833.1088 84.3449 -67672.1910 -804.5341 0.0000 0.0000 22025.6949 -27267.5735 311.2562 -49293.2684 -27100.1110 310.9121 -612.6886 -587.9867 310401.1070 1.2096 0.6953 PRESSURE: 46692500 -441.992 -198.532 211.54 -198.532 -325.785 -209.02 211.54 -209.02 -295.989 GPRESSURE: 46692500 -490.656 -467.834 142.126 -135.783 -73.4953 -254.481 251.73 -202.836 -398.868 PRESSAVG: 46692500 43.9278 60.4281 30.3882 60.4281 79.9926 -2.40124 30.3882 -2.40124 2.53196 GPRESSAVG: 46692500 43.9106 62.3163 27.4396 60.7361 78.2825 -1.54733 31.8085 -2.10635 3.44716 TIMING: 46692500 CPU: 48679.3, 0.00838253/step Wall: 48679.3, 0.00838253/step, 7.70145 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46692500 1914.7044 10286.4396 6904.6741 76.5988 -68050.6476 -470.2400 0.0000 0.0000 21907.6515 -27430.8192 309.5881 -49338.4707 -27254.3647 310.2375 -354.5888 -321.0064 309693.7082 42.1508 41.8801 PRESSURE: 46693000 -84.6751 -65.1242 -346.166 -65.1242 -21.9192 -0.788254 -346.166 -0.788254 400.216 GPRESSURE: 46693000 -15.9196 191.624 -141.202 -232.383 -27.1522 95.8255 -277.986 182.864 325.355 PRESSAVG: 46693000 -74.5338 26.1619 -48.3967 26.1619 14.0642 68.8376 -48.3967 68.8376 19.8522 GPRESSAVG: 46693000 -73.3029 26.3772 -45.9044 23.5828 14.3115 67.7182 -48.5941 68.9599 20.271 TIMING: 46693000 CPU: 48683.5, 0.00839208/step Wall: 48683.5, 0.00839208/step, 7.70906 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46693000 1809.7060 10318.2672 6867.0239 85.5142 -68057.2531 -608.9491 0.0000 0.0000 22021.2221 -27564.4689 311.1930 -49585.6910 -27392.5277 309.8943 97.8741 94.0944 307461.4623 -13.5391 -12.9068 LDB: ============= START OF LOAD BALANCING ============== 48686.6 LDB: ============== END OF LOAD BALANCING =============== 48686.6 LDB: =============== DONE WITH MIGRATION ================ 48686.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48686.9 LDB: Largest compute 1378 load 0.038505 is 12.9% of average load 0.298318 LDB: Average compute 0.010288 is 3.4% of average load 0.298318 LDB: TIME 48686.9 LOAD: AVG 0.298318 MAX 0.325259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48686.9 LOAD: AVG 0.298318 MAX 0.325259 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48686.9 LOAD: AVG 0.298318 MAX 0.314418 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48686.9 LDB: =============== DONE WITH MIGRATION ================ 48686.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46693500 -300.575 -232.214 363.372 -232.214 -306.886 151.173 363.372 151.173 446.016 GPRESSURE: 46693500 -209.737 -3.54255 305.689 -227.924 -351.485 135.517 313.245 106.357 453.553 PRESSAVG: 46693500 -27.8202 -16.0833 31.0033 -16.0833 40.1507 -10.1075 31.0033 -10.1075 -13.7479 GPRESSAVG: 46693500 -27.5312 -19.6286 31.0256 -18.0781 38.9211 -8.87169 31.4068 -11.001 -15.2618 TIMING: 46693500 CPU: 48687.7, 0.00840465/step Wall: 48687.7, 0.00840465/step, 7.71944 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46693500 1888.2389 10284.6122 6901.5387 86.0168 -67779.1119 -771.9635 0.0000 0.0000 21959.3814 -27431.2874 310.3191 -49390.6688 -27259.1296 309.2424 -53.8152 -35.8898 310472.2268 -0.4724 -1.2906 PRESSURE: 46694000 -27.857 120.372 -135.187 120.372 -167.645 -416.378 -135.187 -416.378 -127.936 GPRESSURE: 46694000 -139.442 428.959 -91.0321 -89.5762 -157.998 -321.604 -116.756 -164.611 33.2054 PRESSAVG: 46694000 -84.6032 -4.17957 8.76702 -4.17957 9.50696 -33.1172 8.76702 -33.1172 33.6459 GPRESSAVG: 46694000 -85.5374 -2.25683 7.54366 -4.9728 8.36014 -32.2347 8.7232 -33.4225 34.3928 TIMING: 46694000 CPU: 48691.9, 0.00838922/step Wall: 48691.9, 0.00838922/step, 7.7041 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46694000 1901.3317 10299.6499 6842.2264 100.3421 -67760.5983 -702.2641 0.0000 0.0000 22058.0657 -27261.2465 311.7137 -49319.3122 -27091.4564 310.2094 -107.8127 -88.0782 309368.4740 -13.8168 -14.2615 PRESSURE: 46694500 -298.744 104.484 87.9663 104.484 -411.595 247.929 87.9663 247.929 39.4517 GPRESSURE: 46694500 -270.111 62.4943 146.325 -178.502 -352.591 86.7848 33.9059 285.788 34.929 PRESSAVG: 46694500 3.77887 9.74513 11.311 9.74513 -28.1197 -7.08994 11.311 -7.08994 10.391 GPRESSAVG: 46694500 5.33016 10.5267 10.7744 9.4183 -29.0644 -7.40742 11.9499 -8.44975 10.5488 TIMING: 46694500 CPU: 48696.1, 0.00839699/step Wall: 48696.1, 0.00839699/step, 7.71007 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46694500 1942.9625 10396.6962 6819.8376 84.7816 -67708.6999 -615.6167 0.0000 0.0000 21954.4479 -27125.5908 310.2494 -49080.0387 -26956.0134 310.9397 -223.6291 -195.9244 310510.5143 -4.6499 -4.3952 LDB: ============= START OF LOAD BALANCING ============== 48700 LDB: ============== END OF LOAD BALANCING =============== 48700 LDB: =============== DONE WITH MIGRATION ================ 48700.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48700.4 LDB: Largest compute 2942 load 0.040843 is 13.7% of average load 0.297841 LDB: Average compute 0.010268 is 3.4% of average load 0.297841 LDB: TIME 48700.4 LOAD: AVG 0.297841 MAX 0.321237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48700.4 LOAD: AVG 0.297841 MAX 0.321237 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48700.4 LOAD: AVG 0.297841 MAX 0.313878 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48700.4 LDB: =============== DONE WITH MIGRATION ================ 48700.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46695000 WRITING COORDINATES TO RESTART FILE AT STEP 46695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46695000 -678.539 222.898 402.792 222.898 -295.702 -136.1 402.792 -136.1 -343.393 GPRESSURE: 46695000 -557.058 113.546 526.035 -114.741 -349.728 -128.621 380.638 -32.0584 -319.297 PRESSAVG: 46695000 16.3603 36.9805 60.104 36.9805 11.4625 -9.68225 60.104 -9.68225 -15.6784 GPRESSAVG: 46695000 15.9983 34.5382 61.8555 38.0301 11.0813 -8.2341 60.574 -7.35299 -15.0725 TIMING: 46695000 CPU: 48700.4, 0.00847754/step Wall: 48700.4, 0.00847755/step, 7.78286 hours remaining, 3851.933594 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: 46695000 1904.0004 10306.7111 6834.5379 86.7071 -67511.6770 -731.7671 0.0000 0.0000 22150.6054 -26960.8821 313.0214 -49111.4875 -26785.7571 312.1573 -439.2115 -408.6942 310552.8224 4.0481 4.0024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46695000 PRESSURE: 46695500 152.225 -29.4502 -41.41 -29.4502 -157.377 89.5578 -41.41 89.5578 201.078 GPRESSURE: 46695500 63.6344 -361.58 66.9278 -98.2144 -83.5087 75.0699 66.5629 35.1701 196.641 PRESSAVG: 46695500 -81.5647 41.3782 -3.14094 41.3782 50.291 4.00955 -3.14094 4.00955 5.03474 GPRESSAVG: 46695500 -83.1055 43.9001 -5.48448 40.2877 51.9542 4.97134 -0.841943 4.30132 4.51636 TIMING: 46695500 CPU: 48704.7, 0.00864592/step Wall: 48704.7, 0.00864592/step, 7.93624 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46695500 1863.6241 10535.9753 6935.6424 84.9733 -67652.6851 -816.0593 0.0000 0.0000 21858.3493 -27190.1800 308.8914 -49048.5293 -27012.0939 311.2081 65.3087 58.9222 309877.1481 -8.7463 -8.8783 PRESSURE: 46696000 157.504 323.904 31.3945 323.904 -74.2404 -77.1018 31.3945 -77.1018 -294.467 GPRESSURE: 46696000 -68.9286 255.334 -139.487 147.028 175.536 -52.507 64.7504 -59.3064 -283.665 PRESSAVG: 46696000 -84.1095 13.9026 -15.9585 13.9026 94.8407 19.3351 -15.9585 19.3351 2.89044 GPRESSAVG: 46696000 -86.6749 16.2975 -15.6469 12.8049 93.6642 19.3488 -15.2183 18.8175 2.33605 TIMING: 46696000 CPU: 48708.9, 0.00841924/step Wall: 48708.9, 0.00841925/step, 7.727 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46696000 1889.1044 10259.7475 6865.5677 80.4429 -67683.5622 -691.7803 0.0000 0.0000 22050.6824 -27229.7977 311.6093 -49280.4800 -27051.6380 310.2321 -70.4011 -59.0191 310231.0679 4.5405 3.1084 LDB: ============= START OF LOAD BALANCING ============== 48713.6 LDB: ============== END OF LOAD BALANCING =============== 48713.6 LDB: =============== DONE WITH MIGRATION ================ 48713.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48714 LDB: Largest compute 754 load 0.038996 is 13.1% of average load 0.297618 LDB: Average compute 0.010263 is 3.4% of average load 0.297618 LDB: TIME 48714 LOAD: AVG 0.297618 MAX 0.323792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48714 LOAD: AVG 0.297618 MAX 0.323792 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48714 LOAD: AVG 0.297618 MAX 0.313596 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48714 LDB: =============== DONE WITH MIGRATION ================ 48714 Info: useSync: 1 useProxySync: 0 PRESSURE: 46696500 368.551 210.575 7.09875 210.575 -205.341 50.8366 7.09875 50.8366 -415.02 GPRESSURE: 46696500 377.324 80.0247 -133.459 307.49 -37.7754 -57.8658 -66.9282 30.329 -556.723 PRESSAVG: 46696500 0.345489 41.478 -18.3158 41.478 50.5282 47.2677 -18.3158 47.2677 -14.0955 GPRESSAVG: 46696500 3.24648 41.5852 -18.0036 43.5482 49.6639 46.4597 -18.6202 49.3802 -15.092 TIMING: 46696500 CPU: 48713.1, 0.00841514/step Wall: 48713.1, 0.00841514/step, 7.72206 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46696500 1868.0601 10332.7925 6863.5090 74.8519 -67771.0821 -571.5579 0.0000 0.0000 22217.1149 -26986.3117 313.9613 -49203.4265 -26800.8924 311.0529 -83.9367 -72.3916 310865.0726 12.2594 12.6061 PRESSURE: 46697000 1142.67 -13.3829 -270.25 -13.3829 -137.561 216.398 -270.25 216.398 754.354 GPRESSURE: 46697000 988.262 -108.939 -304.268 -94.9754 -107.614 147.807 -264.522 352.226 956.628 PRESSAVG: 46697000 -25.7732 -13.168 5.64055 -13.168 11.8197 81.7617 5.64055 81.7617 -13.7551 GPRESSAVG: 46697000 -27.845 -13.7815 7.29587 -12.2738 12.634 83.0605 4.44096 81.6929 -14.7981 TIMING: 46697000 CPU: 48717.3, 0.00842365/step Wall: 48717.3, 0.00842365/step, 7.7287 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46697000 1898.5914 10368.5956 6880.5892 83.5192 -67472.5910 -770.5154 0.0000 0.0000 21937.4048 -27074.4062 310.0085 -49011.8110 -26908.1715 311.8231 586.4887 612.4253 310273.7349 -9.2362 -10.0030 PRESSURE: 46697500 -226.004 28.7509 -406.579 28.7509 5.47976 120.507 -406.579 120.507 536.832 GPRESSURE: 46697500 -258.721 106.478 -404.051 -22.5054 91.4561 181.935 -291.198 197.603 588.376 PRESSAVG: 46697500 -49.6842 -2.94435 -35.7003 -2.94435 46.573 4.66621 -35.7003 4.66621 3.62815 GPRESSAVG: 46697500 -47.5273 -0.0814248 -36.6722 -3.26977 48.0811 5.9591 -33.6699 4.07905 4.95366 TIMING: 46697500 CPU: 48721.5, 0.00840048/step Wall: 48721.5, 0.00840048/step, 7.70627 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46697500 1808.2267 10388.7179 6849.9611 79.9169 -67445.1707 -764.5866 0.0000 0.0000 21786.2250 -27296.7096 307.8721 -49082.9346 -27128.2104 309.8523 105.4358 140.3704 310130.9972 0.1723 1.8358 LDB: ============= START OF LOAD BALANCING ============== 48727.1 LDB: ============== END OF LOAD BALANCING =============== 48727.1 LDB: =============== DONE WITH MIGRATION ================ 48727.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48727.4 LDB: Largest compute 2951 load 0.040327 is 13.6% of average load 0.297509 LDB: Average compute 0.010250 is 3.4% of average load 0.297509 LDB: TIME 48727.5 LOAD: AVG 0.297509 MAX 0.323224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48727.5 LOAD: AVG 0.297509 MAX 0.323224 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48727.5 LOAD: AVG 0.297509 MAX 0.312944 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48727.5 LDB: =============== DONE WITH MIGRATION ================ 48727.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46698000 142.325 180.567 -151.457 180.567 149.299 -297.051 -151.457 -297.051 -88.616 GPRESSURE: 46698000 78.9918 64.7161 -235.372 293.952 307.64 -241.929 -115.496 -263.097 -61.5814 PRESSAVG: 46698000 5.93949 67.4011 -34.0846 67.4011 -85.9365 -27.2723 -34.0846 -27.2723 10.2766 GPRESSAVG: 46698000 6.31873 66.5357 -33.7962 67.7431 -86.8318 -28.7929 -35.4558 -27.5907 10.635 TIMING: 46698000 CPU: 48725.7, 0.00846122/step Wall: 48725.7, 0.00846122/step, 7.76082 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46698000 1851.5721 10416.0558 6903.5874 82.5376 -67697.6314 -641.9202 0.0000 0.0000 21978.8755 -27106.9232 310.5946 -49085.7987 -26924.6465 310.5186 67.6692 108.3502 309234.0513 -23.2401 -23.2927 PRESSURE: 46698500 -314.746 266.908 -286.835 266.908 -339.779 -106.009 -286.835 -106.009 -364.41 GPRESSURE: 46698500 -369.557 186.334 -315.794 262.473 -324.806 -100.302 -65.2496 85.6495 -298.083 PRESSAVG: 46698500 25.0719 46.8409 -73.4622 46.8409 -40.6266 10.6933 -73.4622 10.6933 -8.34956 GPRESSAVG: 46698500 25.3043 49.1511 -73.1499 47.7005 -41.369 11.8253 -72.4042 10.4827 -6.72842 TIMING: 46698500 CPU: 48729.9, 0.00835157/step Wall: 48729.9, 0.00835157/step, 7.65909 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46698500 1879.5661 10303.1191 6904.5187 86.7296 -67782.7260 -675.3023 0.0000 0.0000 21946.7068 -27337.3881 310.1400 -49284.0949 -27176.5328 310.8663 -339.6449 -330.8153 310112.1483 -7.9681 -7.5977 PRESSURE: 46699000 385.64 -88.8321 -248.273 -88.8321 -31.3742 -189.256 -248.273 -189.256 600.036 GPRESSURE: 46699000 404.46 -63.8947 -95.9694 -116.849 102.887 -61.5782 -131.646 -72.0202 471.132 PRESSAVG: 46699000 46.6111 -1.57376 -50.223 -1.57376 14.057 36.3905 -50.223 36.3905 28.8065 GPRESSAVG: 46699000 47.3618 -1.57537 -50.4013 -1.43861 15.2626 37.9464 -47.2517 36.4924 27.749 TIMING: 46699000 CPU: 48734.1, 0.00845041/step Wall: 48734.1, 0.0084504/step, 7.74855 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46699000 1837.1218 10348.2008 6833.9475 76.6160 -67855.3396 -665.9114 0.0000 0.0000 21990.4538 -27434.9111 310.7582 -49425.3648 -27255.1896 309.2870 318.1005 326.1593 309374.6731 29.8249 30.1245 PRESSURE: 46699500 404.411 -86.8939 181.835 -86.8939 143.374 -289.534 181.835 -289.534 -74.898 GPRESSURE: 46699500 482.878 -86.191 209.338 13.3088 113.244 -204.745 180.324 -372.025 -48.7532 PRESSAVG: 46699500 -22.6154 48.9164 19.7838 48.9164 22.5762 -4.77401 19.7838 -4.77401 33.6926 GPRESSAVG: 46699500 -21.6173 47.973 21.3636 48.8963 20.8588 -5.91719 16.2328 -2.04568 33.1706 TIMING: 46699500 CPU: 48738.4, 0.00846527/step Wall: 48738.4, 0.00846528/step, 7.76101 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46699500 1854.4257 10371.4631 6850.5725 86.2115 -67793.5847 -597.2656 0.0000 0.0000 21827.1157 -27401.0618 308.4500 -49228.1775 -27225.5056 309.6852 157.6288 182.4561 310726.3827 11.2178 10.8040 LDB: ============= START OF LOAD BALANCING ============== 48740.6 LDB: ============== END OF LOAD BALANCING =============== 48740.6 LDB: =============== DONE WITH MIGRATION ================ 48740.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48740.9 LDB: Largest compute 1602 load 0.038974 is 13.1% of average load 0.298439 LDB: Average compute 0.010246 is 3.4% of average load 0.298439 LDB: TIME 48741 LOAD: AVG 0.298439 MAX 0.316672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48741 LOAD: AVG 0.298439 MAX 0.316672 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48741 LOAD: AVG 0.298439 MAX 0.314148 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48741 LDB: =============== DONE WITH MIGRATION ================ 48741 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46700000 WRITING COORDINATES TO RESTART FILE AT STEP 46700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46700000 -416.251 -70.3526 417.576 -70.3526 -145.622 35.1083 417.576 35.1083 -69.6601 GPRESSURE: 46700000 -407.568 -219.726 331.227 -211.473 -160.149 55.6562 252.481 -104.723 -57.4095 PRESSAVG: 46700000 -21.9957 1.51614 5.19168 1.51614 37.5966 39.8292 5.19168 39.8292 -6.47181 GPRESSAVG: 46700000 -22.8676 2.04288 5.4702 0.850879 36.0548 40.1617 6.73728 39.3114 -7.0812 TIMING: 46700000 CPU: 48742.6, 0.00844781/step Wall: 48742.6, 0.00844781/step, 7.74383 hours remaining, 3851.933594 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: 46700000 1855.1718 10344.6643 6796.6428 92.2838 -67736.1827 -635.7903 0.0000 0.0000 21911.1710 -27372.0393 309.6378 -49283.2103 -27203.7001 309.3880 -210.5110 -208.3752 309978.6163 3.0430 2.0353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46700000 PRESSURE: 46700500 336.002 166.784 -59.2858 166.784 -310.038 -0.37603 -59.2858 -0.37603 -126.078 GPRESSURE: 46700500 324.786 203.037 34.2301 112.671 -247.837 -16.5676 7.67847 288.201 -143.297 PRESSAVG: 46700500 -46.452 21.5364 -12.1793 21.5364 30.8624 17.9673 -12.1793 17.9673 -37.9529 GPRESSAVG: 46700500 -47.2153 20.8291 -12.5025 23.0759 31.7849 17.4009 -14.6156 16.4555 -36.6349 TIMING: 46700500 CPU: 48746.8, 0.00839563/step Wall: 48746.8, 0.00839563/step, 7.69482 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46700500 1899.7756 10462.8733 6835.5166 84.8554 -68022.4099 -390.8926 0.0000 0.0000 21862.7753 -27267.5062 308.9539 -49130.2815 -27099.5379 310.3147 -33.3709 -22.1159 311542.7824 -17.8475 -17.3551 PRESSURE: 46701000 -137.136 9.95092 -420.835 9.95092 348.578 -144.843 -420.835 -144.843 125.06 GPRESSURE: 46701000 -129.948 32.8059 -443.102 92.7277 350.139 -212.225 -188.055 -347.476 146.739 PRESSAVG: 46701000 80.9646 10.8066 -30.2021 10.8066 -67.5557 -35.5595 -30.2021 -35.5595 3.85741 GPRESSAVG: 46701000 79.6826 12.0987 -31.0879 9.63415 -67.3489 -34.8736 -29.8154 -35.7492 4.13923 TIMING: 46701000 CPU: 48751, 0.00843327/step Wall: 48751, 0.00843327/step, 7.72816 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46701000 1843.0400 10342.1238 6761.1572 93.1818 -67601.7211 -647.6889 0.0000 0.0000 22065.0103 -27144.8968 311.8118 -49209.9071 -26970.2332 310.5185 112.1675 122.3098 311190.5608 5.7554 5.4910 LDB: ============= START OF LOAD BALANCING ============== 48754.1 LDB: ============== END OF LOAD BALANCING =============== 48754.1 LDB: =============== DONE WITH MIGRATION ================ 48754.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48754.4 LDB: Largest compute 2889 load 0.037741 is 12.7% of average load 0.296601 LDB: Average compute 0.010192 is 3.4% of average load 0.296601 LDB: TIME 48754.4 LOAD: AVG 0.296601 MAX 0.320838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48754.4 LOAD: AVG 0.296601 MAX 0.320838 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48754.4 LOAD: AVG 0.296601 MAX 0.312221 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48754.4 LDB: =============== DONE WITH MIGRATION ================ 48754.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46701500 -356.979 -301.082 -231.797 -301.082 -111.94 143.441 -231.797 143.441 310.256 GPRESSURE: 46701500 -214.591 -230.483 -417.521 -252.732 -58.3567 100.556 -195.925 215.436 275.117 PRESSAVG: 46701500 12.455 7.44371 -34.4677 7.44371 -23.917 19.8066 -34.4677 19.8066 -0.952041 GPRESSAVG: 46701500 10.3227 6.53097 -33.3808 5.02476 -22.2938 21.2278 -34.0688 19.034 -0.827708 TIMING: 46701500 CPU: 48755.2, 0.00842081/step Wall: 48755.2, 0.00842081/step, 7.71556 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46701500 1907.4838 10298.0748 6862.7164 80.7023 -67826.8954 -662.1355 0.0000 0.0000 22244.8914 -27095.1622 314.3538 -49340.0536 -26925.7243 310.5592 -52.8876 0.7230 311415.6950 -4.1380 -4.2663 PRESSURE: 46702000 326.445 -267.613 -133.704 -267.613 106.332 39.0972 -133.704 39.0972 -703.66 GPRESSURE: 46702000 237.045 -257.366 -164.607 -277.338 192.151 14.0294 98.0983 273.288 -534.782 PRESSAVG: 46702000 -51.7598 54.4673 -55.8354 54.4673 36.7797 3.12629 -55.8354 3.12629 -34.6872 GPRESSAVG: 46702000 -51.9133 52.7696 -53.2956 55.1557 35.2056 3.79309 -55.7727 3.39789 -35.8091 TIMING: 46702000 CPU: 48759.4, 0.00840981/step Wall: 48759.4, 0.00840981/step, 7.70432 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46702000 1852.8165 10498.9638 6877.0222 79.6619 -67614.3279 -733.3405 0.0000 0.0000 21943.3719 -27095.8322 310.0929 -49039.2041 -26930.7922 310.4672 -90.2945 -35.1956 310788.2373 -16.5558 -17.5056 PRESSURE: 46702500 62.7247 90.6274 269.144 90.6274 -178.92 -383.217 269.144 -383.217 364.897 GPRESSURE: 46702500 139.31 -59.5582 250.952 -25.1236 -216.746 -289.665 116.019 -298.916 400.733 PRESSAVG: 46702500 36.8548 25.9898 -43.6947 25.9898 20.9568 -21.4706 -43.6947 -21.4706 -20.58 GPRESSAVG: 46702500 37.9196 26.4271 -43.5977 26.4932 20.424 -21.3566 -43.7495 -23.1052 -20.5631 TIMING: 46702500 CPU: 48763.6, 0.00837303/step Wall: 48763.6, 0.00837303/step, 7.66946 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46702500 1813.2561 10475.4075 6858.5539 82.8790 -67823.6073 -741.3653 0.0000 0.0000 22004.7566 -27330.1195 310.9603 -49334.8761 -27147.6954 310.8846 82.9006 107.7655 310768.6961 12.4106 12.5935 LDB: ============= START OF LOAD BALANCING ============== 48767.5 LDB: ============== END OF LOAD BALANCING =============== 48767.5 LDB: =============== DONE WITH MIGRATION ================ 48767.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48767.9 LDB: Largest compute 2951 load 0.039363 is 13.2% of average load 0.297203 LDB: Average compute 0.010228 is 3.4% of average load 0.297203 LDB: TIME 48767.9 LOAD: AVG 0.297203 MAX 0.325395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48767.9 LOAD: AVG 0.297203 MAX 0.325395 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48767.9 LOAD: AVG 0.297203 MAX 0.312987 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48767.9 LDB: =============== DONE WITH MIGRATION ================ 48767.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46703000 -76.4166 449.996 -158.245 449.996 -330.619 9.70275 -158.245 9.70275 -303.272 GPRESSURE: 46703000 -47.5178 310.959 -46.8615 374.527 -190.926 24.8656 -313.555 160.27 -324.848 PRESSAVG: 46703000 115.476 35.9827 13.1601 35.9827 -65.9584 -49.7775 13.1601 -49.7775 19.6281 GPRESSAVG: 46703000 116.071 35.727 13.3891 36.6952 -67.0288 -50.758 12.2506 -47.3817 20.4409 TIMING: 46703000 CPU: 48767.8, 0.00844397/step Wall: 48767.8, 0.00844396/step, 7.73326 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46703000 1839.2327 10344.6759 6845.3583 82.6989 -67638.5495 -764.7307 0.0000 0.0000 22024.2290 -27267.0853 311.2355 -49291.3143 -27081.5200 309.7348 -236.7691 -187.7640 312153.9250 23.0486 23.1610 PRESSURE: 46703500 -111.993 120.133 261.975 120.133 -248.174 -283.802 261.975 -283.802 -200.596 GPRESSURE: 46703500 -115.541 147.289 226.865 162.216 -218.041 -301.023 265.354 -65.1913 -210.847 PRESSAVG: 46703500 -47.2496 64.7696 -73.3081 64.7696 48.0741 -49.7165 -73.3081 -49.7165 1.06265 GPRESSAVG: 46703500 -47.4484 67.2911 -72.482 65.6375 49.9342 -50.9808 -73.6641 -49.4515 0.805871 TIMING: 46703500 CPU: 48772, 0.00834578/step Wall: 48772, 0.00834579/step, 7.64219 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46703500 1842.6583 10368.5983 6881.5608 80.5600 -67393.7796 -794.4323 0.0000 0.0000 21942.7132 -27072.1213 310.0836 -49014.8345 -26895.3323 310.6858 -186.9211 -181.4762 311060.6571 0.6291 1.0972 PRESSURE: 46704000 -313.542 450.146 -24.2684 450.146 381.036 186.443 -24.2684 186.443 247.383 GPRESSURE: 46704000 -257.945 458.661 -4.13682 326.072 371.466 264.234 -133.392 69.4265 195.995 PRESSAVG: 46704000 -31.9851 25.3133 -84.6504 25.3133 1.30593 -24.99 -84.6504 -24.99 13.5253 GPRESSAVG: 46704000 -31.4901 23.9159 -84.2692 23.418 1.20741 -24.6781 -85.318 -25.4922 12.2719 TIMING: 46704000 CPU: 48776.2, 0.00842159/step Wall: 48776.2, 0.00842159/step, 7.71043 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46704000 1921.4041 10389.0084 6860.7984 85.9009 -67507.7246 -739.0309 0.0000 0.0000 22090.5670 -26899.0767 312.1730 -48989.6437 -26728.1667 311.1358 104.9589 103.1719 310094.8181 -5.7179 -6.0036 LDB: ============= START OF LOAD BALANCING ============== 48781 LDB: ============== END OF LOAD BALANCING =============== 48781 LDB: =============== DONE WITH MIGRATION ================ 48781 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48781.3 LDB: Largest compute 2940 load 0.039083 is 13.2% of average load 0.297020 LDB: Average compute 0.010190 is 3.4% of average load 0.297020 LDB: TIME 48781.3 LOAD: AVG 0.29702 MAX 0.320035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48781.3 LOAD: AVG 0.29702 MAX 0.320035 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48781.3 LOAD: AVG 0.29702 MAX 0.313104 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48781.3 LDB: =============== DONE WITH MIGRATION ================ 48781.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46704500 -39.1583 222.83 110.074 222.83 -273.502 495.706 110.074 495.706 -682.74 GPRESSURE: 46704500 -66.0306 251.034 108.719 207.888 -208.279 461.687 2.70844 724.507 -661.687 PRESSAVG: 46704500 -52.0633 38.614 -58.5422 38.614 9.71871 21.5742 -58.5422 21.5742 6.14968 GPRESSAVG: 46704500 -51.5834 39.1624 -59.1673 38.6757 9.15993 20.4057 -60.736 22.8448 6.35102 TIMING: 46704500 CPU: 48780.4, 0.00840781/step Wall: 48780.4, 0.00840781/step, 7.69665 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46704500 1892.8237 10345.0225 6780.3221 83.0217 -67540.2697 -689.2651 0.0000 0.0000 21936.0483 -27192.2965 309.9894 -49128.3447 -27019.3147 311.4770 -331.8001 -311.9989 312060.4668 -12.0650 -12.0242 WRITING COORDINATES TO DCD FILE AT STEP 46705000 WRITING COORDINATES TO RESTART FILE AT STEP 46705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46705000 -175.017 -270.448 -13.1248 -270.448 -280.546 -327.541 -13.1248 -327.541 311.349 GPRESSURE: 46705000 -50.4073 -117.142 -135.265 -107.637 -254.505 -521.714 -88.8386 -136.097 185.223 PRESSAVG: 46705000 -5.34511 63.9735 -54.2106 63.9735 5.57397 -38.131 -54.2106 -38.131 -11.9313 GPRESSAVG: 46705000 -5.02145 64.8993 -53.1445 66.3679 5.18338 -36.2762 -51.3831 -38.5172 -12.7777 TIMING: 46705000 CPU: 48784.6, 0.00844154/step Wall: 48784.6, 0.00844154/step, 7.72635 hours remaining, 3851.933594 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: 46705000 1921.5462 10444.3601 6841.8298 80.6245 -67441.0985 -629.1565 0.0000 0.0000 22087.3663 -26694.5280 312.1277 -48781.8943 -26529.4219 311.3703 -48.0713 -39.8964 312276.5650 -3.9008 -4.2053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46705000 PRESSURE: 46705500 -255.647 -179.834 -207.543 -179.834 -313.402 207.147 -207.543 207.147 -303.784 GPRESSURE: 46705500 -84.3851 -120.553 -139.594 -76.7793 -321.729 194.946 -88.4393 201.569 -372.491 PRESSAVG: 46705500 26.4847 70.8263 -7.91366 70.8263 45.585 25.1261 -7.91366 25.1261 21.9014 GPRESSAVG: 46705500 23.6211 72.8586 -8.4442 68.4308 47.5974 23.7349 -5.81126 23.8832 21.5987 TIMING: 46705500 CPU: 48788.8, 0.00837192/step Wall: 48788.8, 0.00837192/step, 7.66147 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46705500 1851.1692 10441.8286 6895.4866 77.9286 -67715.7321 -580.1490 0.0000 0.0000 22024.8665 -27004.6016 311.2445 -49029.4681 -26835.0966 312.6245 -290.9444 -259.5350 311189.2490 31.3237 30.9391 LDB: ============= START OF LOAD BALANCING ============== 48794.4 LDB: ============== END OF LOAD BALANCING =============== 48794.4 LDB: =============== DONE WITH MIGRATION ================ 48794.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48794.8 LDB: Largest compute 454 load 0.037798 is 12.7% of average load 0.297184 LDB: Average compute 0.010199 is 3.4% of average load 0.297184 LDB: TIME 48794.8 LOAD: AVG 0.297184 MAX 0.315792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48794.8 LOAD: AVG 0.297184 MAX 0.315792 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48794.8 LOAD: AVG 0.297184 MAX 0.313158 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48794.8 LDB: =============== DONE WITH MIGRATION ================ 48794.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46706000 331.671 -62.3367 241.495 -62.3367 187.366 88.342 241.495 88.342 -243.814 GPRESSURE: 46706000 360.423 -3.97967 264.262 -11.9229 221.062 52.1033 118.116 -83.2144 -267.127 PRESSAVG: 46706000 48.2164 77.6335 -69.5759 77.6335 -31.0967 -5.19756 -69.5759 -5.19756 2.44311 GPRESSAVG: 46706000 48.6201 76.3782 -70.216 79.2712 -32.0198 -3.14992 -71.2271 -3.34116 2.98831 TIMING: 46706000 CPU: 48793, 0.00841168/step Wall: 48793, 0.00841168/step, 7.69669 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46706000 1869.1249 10344.5238 6855.6099 82.8548 -67536.6413 -593.7345 0.0000 0.0000 21790.4471 -27187.8154 307.9318 -48978.2624 -27020.6217 311.0605 91.7410 104.7860 311537.0573 6.5209 6.5296 PRESSURE: 46706500 -275.422 73.8041 88.3883 73.8041 447.566 -134.805 88.3883 -134.805 -619.937 GPRESSURE: 46706500 -359.347 131.142 310.412 -23.9764 304.02 -126.295 76.4805 -26.7368 -365.144 PRESSAVG: 46706500 -73.3114 23.8848 -20.8201 23.8848 101.685 -6.76827 -20.8201 -6.76827 4.0822 GPRESSAVG: 46706500 -74.1588 23.2047 -19.6615 25.3009 100.398 -7.06005 -21.7301 -5.65911 3.82693 TIMING: 46706500 CPU: 48797.2, 0.00836062/step Wall: 48797.2, 0.00836062/step, 7.64881 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46706500 1842.0377 10299.8723 6837.0645 76.3480 -67796.1473 -596.2020 0.0000 0.0000 21997.6543 -27339.3725 310.8600 -49337.0268 -27166.0657 309.1563 -149.2645 -140.1571 311663.5983 10.8187 10.0219 PRESSURE: 46707000 46.5712 -99.7803 381.258 -99.7803 -77.7244 254.184 381.258 254.184 508.519 GPRESSURE: 46707000 17.277 -56.3524 268.473 40.7481 27.6201 185.187 429.701 92.7722 487.549 PRESSAVG: 46707000 -61.6606 30.0442 -49.3328 30.0442 40.3979 -8.98257 -49.3328 -8.98257 12.4166 GPRESSAVG: 46707000 -63.459 33.187 -49.2348 28.803 41.2913 -7.89682 -47.4241 -9.13819 11.2515 TIMING: 46707000 CPU: 48801.4, 0.00837739/step Wall: 48801.4, 0.00837739/step, 7.66299 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46707000 1871.8341 10196.8123 6841.0954 80.1080 -67551.0472 -596.1877 0.0000 0.0000 22126.0655 -27031.3196 312.6746 -49157.3851 -26857.1327 310.2520 159.1221 177.4819 311549.6974 -2.9487 -3.6387 PRESSURE: 46707500 -190.531 -80.2786 147.325 -80.2786 -639.257 -461.43 147.325 -461.43 258.72 GPRESSURE: 46707500 -368.732 -209.186 157.691 -208.249 -358.349 -360.791 118.339 -476.086 279.849 PRESSAVG: 46707500 -10.2339 22.1862 -22.3257 22.1862 62.3082 54.562 -22.3257 54.562 7.50891 GPRESSAVG: 46707500 -11.1291 20.6574 -22.0878 22.2096 63.1994 54.6778 -26.1756 56.4127 7.28553 TIMING: 46707500 CPU: 48805.6, 0.00833557/step Wall: 48805.6, 0.00833557/step, 7.62357 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46707500 1883.5789 10169.1760 6828.6288 88.6986 -67617.8214 -665.1695 0.0000 0.0000 21892.7761 -27420.1323 309.3779 -49312.9085 -27238.6613 310.0068 -190.3562 -149.0775 312582.2859 19.8611 19.7853 LDB: ============= START OF LOAD BALANCING ============== 48807.8 LDB: ============== END OF LOAD BALANCING =============== 48807.8 LDB: =============== DONE WITH MIGRATION ================ 48807.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48808.1 LDB: Largest compute 2942 load 0.038213 is 12.9% of average load 0.296962 LDB: Average compute 0.010203 is 3.4% of average load 0.296962 LDB: TIME 48808.1 LOAD: AVG 0.296962 MAX 0.324167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48808.2 LOAD: AVG 0.296962 MAX 0.324167 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48808.2 LOAD: AVG 0.296962 MAX 0.312989 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48808.2 LDB: =============== DONE WITH MIGRATION ================ 48808.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46708000 53.8049 52.0916 -0.539849 52.0916 -410.231 115.298 -0.539848 115.298 269.433 GPRESSURE: 46708000 8.09759 -7.05631 1.27085 -19.6234 -453.841 -30.9407 -30.9152 -77.3001 400.051 PRESSAVG: 46708000 -4.12346 37.6145 -78.9808 37.6145 -1.09197 89.0941 -78.9808 89.0941 17.3276 GPRESSAVG: 46708000 -5.15647 36.5064 -77.7596 38.047 -0.544668 89.191 -78.831 86.5855 16.963 TIMING: 46708000 CPU: 48809.8, 0.00837635/step Wall: 48809.8, 0.00837635/step, 7.65971 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46708000 1852.6657 10395.9097 6871.3382 91.2145 -67717.6464 -584.7039 0.0000 0.0000 21952.6017 -27138.6205 310.2233 -49091.2223 -26969.5848 310.1267 -28.9976 -15.2307 311845.5448 4.0374 3.7540 PRESSURE: 46708500 -400.112 384.497 -202.453 384.497 -251.581 -317.827 -202.453 -317.827 -4.46041 GPRESSURE: 46708500 -249.349 340.073 -178.529 276.671 -318.465 -259.763 -118.573 -330.382 -4.18381 PRESSAVG: 46708500 -25.0344 -9.80654 -47.7871 -9.80654 69.0848 15.3882 -47.7871 15.3882 15.6293 GPRESSAVG: 46708500 -24.4208 -9.17081 -50.523 -10.8736 68.4812 14.8085 -45.2996 15.1437 15.7499 TIMING: 46708500 CPU: 48814, 0.00839436/step Wall: 48814, 0.00839436/step, 7.67501 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46708500 1905.0043 10448.6048 6874.6253 76.9240 -67616.7817 -665.4471 0.0000 0.0000 21881.5295 -27095.5409 309.2189 -48977.0704 -26923.8494 310.3528 -218.7178 -190.6658 311488.9370 19.8932 19.9368 PRESSURE: 46709000 -354.556 302.077 -125.72 302.077 -646.231 56.6714 -125.72 56.6714 -265.144 GPRESSURE: 46709000 -227.623 438.72 6.85134 368.429 -587.218 -58.3465 -27.7452 193.913 -398.205 PRESSAVG: 46709000 -70.0693 -46.499 -44.8632 -46.499 17.9605 34.3774 -44.8632 34.3774 -36.1792 GPRESSAVG: 46709000 -70.3293 -44.4638 -44.3333 -46.524 17.8051 33.7008 -45.3378 35.0761 -36.505 TIMING: 46709000 CPU: 48818.1, 0.00836795/step Wall: 48818.1, 0.00836795/step, 7.6497 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46709000 1861.0290 10287.8186 6825.0906 75.1748 -67421.9000 -811.0065 0.0000 0.0000 21903.3375 -27280.4561 309.5271 -49183.7936 -27111.6123 309.9942 -421.9771 -404.3487 311556.7313 -29.4293 -29.6764 LDB: ============= START OF LOAD BALANCING ============== 48821.2 LDB: ============== END OF LOAD BALANCING =============== 48821.2 LDB: =============== DONE WITH MIGRATION ================ 48821.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48821.6 LDB: Largest compute 754 load 0.040483 is 13.6% of average load 0.298649 LDB: Average compute 0.010251 is 3.4% of average load 0.298649 LDB: TIME 48821.6 LOAD: AVG 0.298649 MAX 0.324537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48821.6 LOAD: AVG 0.298649 MAX 0.324537 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48821.6 LOAD: AVG 0.298649 MAX 0.314364 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48821.6 LDB: =============== DONE WITH MIGRATION ================ 48821.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46709500 -28.7324 9.27369 -166.589 9.27369 246.479 37.1293 -166.589 37.1293 -362.272 GPRESSURE: 46709500 -65.3627 -7.7628 -99.5017 7.23951 242.523 135.382 -252.423 251.164 -204.787 PRESSAVG: 46709500 0.542551 -7.83069 -8.35134 -7.83069 -27.4687 53.9862 -8.35134 53.9862 13.1134 GPRESSAVG: 46709500 0.417326 -8.33974 -8.45042 -9.05192 -28.7868 54.4431 -8.77075 52.9651 14.9752 TIMING: 46709500 CPU: 48822.3, 0.00841245/step Wall: 48822.3, 0.00841245/step, 7.68921 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46709500 1814.3740 10230.1489 6801.7472 82.4751 -67706.7214 -897.5811 0.0000 0.0000 22133.6038 -27541.9534 312.7811 -49675.5573 -27364.2520 309.5339 -48.1749 -9.2087 309583.9682 -4.6042 -4.4647 WRITING COORDINATES TO DCD FILE AT STEP 46710000 WRITING COORDINATES TO RESTART FILE AT STEP 46710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46710000 -306.269 -258.604 266.832 -258.604 -41.7149 -103.089 266.832 -103.089 -277.322 GPRESSURE: 46710000 -209.601 -388.169 256.048 -60.2876 -86.1823 -291.466 200.767 -134.578 -291.883 PRESSAVG: 46710000 -21.6451 -39.5884 39.7487 -39.5884 43.4133 -20.4613 39.7487 -20.4613 -30.2626 GPRESSAVG: 46710000 -21.5798 -40.0386 38.0453 -41.2945 44.2675 -20.3299 41.0553 -19.7484 -30.3019 TIMING: 46710000 CPU: 48826.6, 0.00843456/step Wall: 48826.6, 0.00843456/step, 7.70825 hours remaining, 3851.933594 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: 46710000 1841.2896 10429.6638 6843.0707 76.3065 -67607.2949 -826.6849 0.0000 0.0000 21971.0935 -27272.5558 310.4846 -49243.6493 -27096.4330 309.8080 -208.4353 -195.8889 310179.8779 -2.8315 -2.5381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46710000 PRESSURE: 46710500 92.5274 175.698 217.554 175.698 -106.982 23.2215 217.554 23.2215 17.9187 GPRESSURE: 46710500 180.922 293.719 267.788 136.825 -46.409 114.951 349.347 -182.833 -0.827422 PRESSAVG: 46710500 -34.9827 5.04207 21.3701 5.04207 -18.0451 -91.377 21.3701 -91.377 15.5576 GPRESSAVG: 46710500 -34.4597 5.00724 20.923 5.39309 -19.1894 -91.3364 21.7023 -88.8559 15.304 TIMING: 46710500 CPU: 48830.8, 0.00842849/step Wall: 48830.8, 0.00842849/step, 7.70153 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46710500 1840.8214 10361.3205 6858.5900 85.3555 -67673.3971 -724.4800 0.0000 0.0000 21816.7992 -27434.9904 308.3042 -49251.7896 -27273.0471 310.6587 1.1548 44.5618 310861.0366 -12.4901 -12.7817 LDB: ============= START OF LOAD BALANCING ============== 48834.7 LDB: ============== END OF LOAD BALANCING =============== 48834.7 LDB: =============== DONE WITH MIGRATION ================ 48834.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48835 LDB: Largest compute 754 load 0.038192 is 12.8% of average load 0.298944 LDB: Average compute 0.010262 is 3.4% of average load 0.298944 LDB: TIME 48835 LOAD: AVG 0.298944 MAX 0.326465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48835 LOAD: AVG 0.298944 MAX 0.326465 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48835 LOAD: AVG 0.298944 MAX 0.314958 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48835 LDB: =============== DONE WITH MIGRATION ================ 48835 Info: useSync: 1 useProxySync: 0 PRESSURE: 46711000 -123.456 -13.4753 546.298 -13.4753 430.814 283.613 546.298 283.613 -87.2311 GPRESSURE: 46711000 -154.28 -115.468 468.863 88.5903 319.795 161.865 746.019 253.213 72.6883 PRESSAVG: 46711000 -1.77397 38.2418 30.8195 38.2418 -28.2854 -2.468 30.8195 -2.468 -13.1207 GPRESSAVG: 46711000 -0.653341 37.8407 30.7764 39.0037 -28.5955 -2.9482 28.261 -4.28068 -14.0868 TIMING: 46711000 CPU: 48835, 0.00844804/step Wall: 48835, 0.00844804/step, 7.71822 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46711000 1898.3036 10383.7946 6843.7037 91.3960 -68027.5776 -717.1862 0.0000 0.0000 22120.2631 -27407.3029 312.5926 -49527.5660 -27226.6128 309.2966 73.3755 79.4012 309588.5841 -14.3934 -14.4452 PRESSURE: 46711500 -27.789 -305.422 -353.963 -305.422 -365.344 52.4339 -353.963 52.4339 -471.766 GPRESSURE: 46711500 -77.1388 -208.409 -308.818 -276.154 -225.831 85.0229 -401.527 165.984 -508.489 PRESSAVG: 46711500 -3.79751 12.7637 28.9961 12.7637 7.65886 -3.70478 28.9961 -3.70478 10.608 GPRESSAVG: 46711500 -4.11287 11.0511 30.7824 11.5006 7.63722 -3.80526 28.059 -3.10901 8.95183 TIMING: 46711500 CPU: 48839.2, 0.00848588/step Wall: 48839.2, 0.00848588/step, 7.75161 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46711500 1856.3416 10326.1468 6822.8354 83.3497 -67774.9540 -766.8137 0.0000 0.0000 21843.2624 -27609.8317 308.6782 -49453.0941 -27437.5777 309.3301 -288.2996 -270.4861 310009.0314 4.8231 4.1587 PRESSURE: 46712000 -44.4098 -61.0591 36.2346 -61.0591 259.733 359.571 36.2346 359.571 -403.354 GPRESSURE: 46712000 -137.606 -165.367 -79.2847 -145.383 291.255 360.97 314.416 414.499 -328.367 PRESSAVG: 46712000 -1.0416 -44.936 50.1587 -44.936 -8.3235 20.3145 50.1587 20.3145 -7.08579 GPRESSAVG: 46712000 -0.292378 -44.0697 51.119 -44.7928 -8.41379 18.9305 51.1951 20.8531 -7.6709 TIMING: 46712000 CPU: 48843.5, 0.00841031/step Wall: 48843.5, 0.00841031/step, 7.68142 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46712000 1849.2722 10331.3750 6882.2365 78.0335 -67631.8072 -811.4751 0.0000 0.0000 21897.8916 -27404.4734 309.4502 -49302.3650 -27235.7967 309.9066 -62.6770 -58.2394 309242.7496 -5.4836 -5.4590 LDB: ============= START OF LOAD BALANCING ============== 48848.2 LDB: ============== END OF LOAD BALANCING =============== 48848.2 LDB: =============== DONE WITH MIGRATION ================ 48848.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48848.6 LDB: Largest compute 3186 load 0.037591 is 12.6% of average load 0.298734 LDB: Average compute 0.010293 is 3.4% of average load 0.298734 LDB: TIME 48848.6 LOAD: AVG 0.298734 MAX 0.325546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48848.6 LOAD: AVG 0.298734 MAX 0.325546 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48848.6 LOAD: AVG 0.298734 MAX 0.314646 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48848.6 LDB: =============== DONE WITH MIGRATION ================ 48848.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46712500 -509.296 165.147 276.46 165.147 69.6591 98.8037 276.46 98.8037 88.8821 GPRESSURE: 46712500 -363.216 266.706 357.675 216.252 58.0095 136.791 337.971 57.2632 -34.3376 PRESSAVG: 46712500 7.26562 -11.7078 34.9645 -11.7078 -9.0999 23.2109 34.9645 23.2109 29.0102 GPRESSAVG: 46712500 7.09907 -11.3362 37.6438 -10.7696 -9.25341 22.09 34.3876 24.1211 28.3357 TIMING: 46712500 CPU: 48847.7, 0.00845831/step Wall: 48847.7, 0.00845831/step, 7.72409 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46712500 1849.9665 10332.0459 6828.0850 88.3531 -67565.7241 -738.8301 0.0000 0.0000 21990.3731 -27215.7305 310.7571 -49206.1037 -27050.2452 310.4425 -116.9183 -113.1812 309675.8446 9.0586 8.7271 PRESSURE: 46713000 399.495 -123.071 -463.739 -123.071 432.289 58.2083 -463.739 58.2083 208.156 GPRESSURE: 46713000 512.468 -212.148 -473.007 264.156 357.217 47.3073 -316.278 253.81 208.064 PRESSAVG: 46713000 21.5049 17.0939 -4.46204 17.0939 32.5311 -10.8926 -4.46204 -10.8926 -7.02914 GPRESSAVG: 46713000 22.5147 18.1999 -3.89089 16.6195 32.3743 -9.00577 -5.59577 -13.0869 -7.11158 TIMING: 46713000 CPU: 48851.9, 0.00839273/step Wall: 48851.9, 0.00839273/step, 7.66303 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46713000 1882.1600 10311.6954 6873.7270 85.0589 -67852.1252 -459.9749 0.0000 0.0000 21951.4335 -27208.0254 310.2068 -49159.4589 -27037.3723 310.2531 346.6465 359.2498 309826.3130 15.6690 15.9258 PRESSURE: 46713500 -250.314 137.537 52.8177 137.537 -750.941 138.182 52.8177 138.182 -606.52 GPRESSURE: 46713500 -229.735 -15.3487 26.777 262.657 -758.792 152.253 151.526 50.658 -506.355 PRESSAVG: 46713500 1.73281 -5.32687 -25.6833 -5.32687 23.9848 -34.5902 -25.6833 -34.5902 -14.4732 GPRESSAVG: 46713500 -0.153285 -4.90328 -25.8598 -5.42302 24.6431 -38.1251 -24.9345 -33.8966 -13.5746 TIMING: 46713500 CPU: 48856.1, 0.00837672/step Wall: 48856.1, 0.00837672/step, 7.64725 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46713500 1956.3027 10345.6112 6865.9223 86.9682 -67649.3034 -684.0516 0.0000 0.0000 21965.2470 -27113.3035 310.4020 -49078.5505 -26948.8244 310.2454 -535.9250 -498.2938 311735.5856 3.7482 3.6384 LDB: ============= START OF LOAD BALANCING ============== 48861.7 LDB: ============== END OF LOAD BALANCING =============== 48861.7 LDB: =============== DONE WITH MIGRATION ================ 48861.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48862 LDB: Largest compute 754 load 0.040073 is 13.5% of average load 0.296553 LDB: Average compute 0.010186 is 3.4% of average load 0.296553 LDB: TIME 48862 LOAD: AVG 0.296553 MAX 0.321582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48862 LOAD: AVG 0.296553 MAX 0.321582 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48862 LOAD: AVG 0.296553 MAX 0.312414 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48862 LDB: =============== DONE WITH MIGRATION ================ 48862 Info: useSync: 1 useProxySync: 0 PRESSURE: 46714000 -532.437 171.601 12.6324 171.601 281.177 46.3977 12.6324 46.3977 -454.139 GPRESSURE: 46714000 -460.328 137.208 58.025 74.6229 121.996 -40.176 39.1947 122.871 -283.736 PRESSAVG: 46714000 -2.78509 -4.5199 10.0555 -4.5199 25.8436 -79.5657 10.0555 -79.5657 14.3051 GPRESSAVG: 46714000 -1.79584 -5.28661 10.2554 -1.84332 25.9873 -79.6573 10.9783 -78.698 15.7174 TIMING: 46714000 CPU: 48860.3, 0.00847056/step Wall: 48860.3, 0.00847056/step, 7.73174 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46714000 1900.1785 10295.3405 6877.5899 83.6935 -67414.1872 -824.7332 0.0000 0.0000 22119.4736 -26962.6444 312.5815 -49082.1180 -26779.9644 311.3938 -235.1328 -207.3560 311237.1078 12.4545 13.3029 PRESSURE: 46714500 -428.942 -12.6423 713.765 -12.6423 -455.587 314.112 713.765 314.112 165.584 GPRESSURE: 46714500 -485.844 -18.8419 686.541 -198.867 -337.019 239.991 701.345 280.925 141.984 PRESSAVG: 46714500 78.8229 -94.042 67.1266 -94.042 -31.54 28.2842 67.1266 28.2842 -15.2864 GPRESSAVG: 46714500 78.6398 -93.7747 66.419 -97.0746 -30.3532 28.7605 65.7673 28.5844 -15.1568 TIMING: 46714500 CPU: 48864.5, 0.00836552/step Wall: 48864.5, 0.00836552/step, 7.6347 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46714500 1941.4007 10484.8367 6867.5715 85.4917 -67868.8004 -523.5294 0.0000 0.0000 21967.6199 -27045.4093 310.4355 -49013.0292 -26878.6976 311.5190 -239.6484 -226.9597 311321.2931 10.6655 11.0433 WRITING COORDINATES TO DCD FILE AT STEP 46715000 WRITING COORDINATES TO RESTART FILE AT STEP 46715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46715000 393.582 -214.326 110.885 -214.326 408.599 -15.5599 110.885 -15.5599 476.353 GPRESSURE: 46715000 285.755 -1.82641 84.5534 -100.217 614.942 39.1738 -106.642 321.395 423.127 PRESSAVG: 46715000 49.9054 -74.0177 -19.822 -74.0177 -9.64862 32.7737 -19.822 32.7737 -12.44 GPRESSAVG: 46715000 50.4445 -74.0428 -21.7307 -70.9233 -9.11579 34.2803 -21.1551 31.2969 -12.4992 TIMING: 46715000 CPU: 48868.7, 0.00839463/step Wall: 48868.7, 0.00839463/step, 7.6601 hours remaining, 3851.933594 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: 46715000 1869.5826 10511.5121 6879.0231 80.4338 -68190.1916 -399.6215 0.0000 0.0000 21872.6326 -27376.6290 309.0932 -49249.2616 -27204.1189 310.4597 426.1782 441.2747 310640.3709 9.2723 9.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46715000 PRESSURE: 46715500 -74.6467 -295.734 29.6578 -295.734 629.641 -81.4348 29.6578 -81.4348 -116.728 GPRESSURE: 46715500 -22.5595 -379.723 -63.8477 -386.529 638.387 94.0876 -87.6224 -75.0151 -147.726 PRESSAVG: 46715500 5.48344 -76.9756 69.5284 -76.9756 -47.8461 -45.0409 69.5284 -45.0409 6.56936 GPRESSAVG: 46715500 6.22152 -74.9455 69.041 -77.7223 -46.8899 -44.8216 68.4831 -46.6985 5.06326 TIMING: 46715500 CPU: 48872.9, 0.00837455/step Wall: 48872.9, 0.00837455/step, 7.64061 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46715500 1831.9324 10440.5861 6881.4280 77.8513 -67706.0226 -652.6736 0.0000 0.0000 21857.2623 -27269.6361 308.8760 -49126.8984 -27097.9308 310.3891 146.0889 156.0339 312489.0239 -11.9311 -11.8684 LDB: ============= START OF LOAD BALANCING ============== 48875.1 LDB: ============== END OF LOAD BALANCING =============== 48875.1 LDB: =============== DONE WITH MIGRATION ================ 48875.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48875.4 LDB: Largest compute 952 load 0.039163 is 13.2% of average load 0.296003 LDB: Average compute 0.010158 is 3.4% of average load 0.296003 LDB: TIME 48875.4 LOAD: AVG 0.296003 MAX 0.320914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48875.4 LOAD: AVG 0.296003 MAX 0.320914 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48875.4 LOAD: AVG 0.296003 MAX 0.312051 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48875.4 LDB: =============== DONE WITH MIGRATION ================ 48875.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46716000 751.977 30.3182 205.448 30.3182 336.244 20.7378 205.448 20.7378 37.3776 GPRESSURE: 46716000 762.259 108.414 119.507 16.8086 357.711 -15.988 180.18 62.4551 25.8137 PRESSAVG: 46716000 6.13394 -40.8153 -5.42854 -40.8153 -74.8426 -44.2333 -5.42854 -44.2333 11.5026 GPRESSAVG: 46716000 6.21523 -40.276 -5.84287 -41.9909 -77.9392 -45.0447 -6.87134 -42.0879 12.9282 TIMING: 46716000 CPU: 48877.1, 0.00838395/step Wall: 48877.1, 0.00838395/step, 7.64803 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46716000 1838.9018 10243.5310 6839.7155 81.2909 -67875.0816 -394.9648 0.0000 0.0000 21795.8539 -27470.7534 308.0082 -49266.6073 -27292.9731 308.9999 375.1997 381.9278 312486.8114 -19.0687 -19.5986 PRESSURE: 46716500 193.792 -266.458 -185.611 -266.458 -313.104 -251.566 -185.611 -251.566 -564.85 GPRESSURE: 46716500 198.098 -225.654 -143.412 -40.4097 -307.58 -368.947 -127.855 -113.585 -447.357 PRESSAVG: 46716500 20.1579 -9.07221 -79.8115 -9.07221 -9.69042 18.797 -79.8115 18.797 -22.7116 GPRESSAVG: 46716500 20.1964 -9.71266 -80.3278 -5.7882 -9.10408 16.4941 -78.5384 18.4991 -24.1254 TIMING: 46716500 CPU: 48881.2, 0.00836762/step Wall: 48881.2, 0.00836762/step, 7.63197 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46716500 1828.1467 10418.6864 6849.5404 80.8978 -67647.1718 -688.3412 0.0000 0.0000 21846.8701 -27311.3715 308.7292 -49158.2416 -27145.8008 309.8238 -228.0541 -185.6126 311860.2835 -4.0814 -4.3444 PRESSURE: 46717000 72.352 11.4402 -101.167 11.4402 -481.171 117.699 -101.167 117.699 -517.945 GPRESSURE: 46717000 83.644 102.002 -221.143 91.5496 -399.051 226.046 -347.652 158.984 -549.339 PRESSAVG: 46717000 102.895 11.3821 -24.0619 11.3821 -69.3283 -3.08608 -24.0619 -3.08608 -1.66204 GPRESSAVG: 46717000 101.862 10.9411 -23.3933 11.5049 -70.2792 -0.994496 -24.293 -4.35281 -0.429129 TIMING: 46717000 CPU: 48885.4, 0.00840045/step Wall: 48885.4, 0.00840045/step, 7.66075 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46717000 1904.6659 10257.5252 6869.9141 84.0709 -67846.6121 -544.5120 0.0000 0.0000 21884.0792 -27390.8689 309.2550 -49274.9481 -27222.0402 308.9031 -308.9214 -288.2488 312155.1859 10.6349 10.3845 LDB: ============= START OF LOAD BALANCING ============== 48888.5 LDB: ============== END OF LOAD BALANCING =============== 48888.5 LDB: =============== DONE WITH MIGRATION ================ 48888.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48888.9 LDB: Largest compute 754 load 0.037566 is 12.7% of average load 0.296624 LDB: Average compute 0.010189 is 3.4% of average load 0.296624 LDB: TIME 48888.9 LOAD: AVG 0.296624 MAX 0.323336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48888.9 LOAD: AVG 0.296624 MAX 0.323336 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48888.9 LOAD: AVG 0.296624 MAX 0.312759 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48888.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48888.9 PRESSURE: 46717500 156.927 -197.299 -26.6696 -197.299 153.711 256.676 -26.6696 256.676 -499.208 GPRESSURE: 46717500 179.171 -254.176 -179.444 -79.2958 139.04 278.485 -39.365 157.717 -441.186 PRESSAVG: 46717500 41.3941 -15.3613 -66.7743 -15.3613 -98.5815 -6.44595 -66.7743 -6.44595 -5.81919 GPRESSAVG: 46717500 42.6117 -15.8371 -67.3915 -13.7 -97.6936 -7.04594 -66.7147 -6.9978 -5.8196 TIMING: 46717500 CPU: 48889.7, 0.00842912/step Wall: 48889.7, 0.00842912/step, 7.68572 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46717500 1907.9887 10387.7173 6848.9626 95.6327 -67901.0321 -504.2056 0.0000 0.0000 22041.9260 -27123.0104 311.4856 -49164.9364 -26946.0542 309.9484 -62.8565 -40.9919 312991.9085 -21.0022 -20.3005 PRESSURE: 46718000 790.048 -229.654 -638.72 -229.654 216.352 209.842 -638.72 209.842 535.387 GPRESSURE: 46718000 747.501 -127.055 -621.241 -176.835 383.463 310.672 -403.881 260.503 465.204 PRESSAVG: 46718000 121.172 -22.0264 3.96295 -22.0264 -70.2395 60.9053 3.96295 60.9053 -17.34 GPRESSAVG: 46718000 120.862 -21.7392 5.68108 -23.5484 -67.8762 62.4678 2.35282 58.7843 -19.0367 TIMING: 46718000 CPU: 48893.8, 0.00835151/step Wall: 48893.8, 0.00835151/step, 7.61379 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46718000 1878.9426 10314.4973 6855.0295 84.4730 -67631.9142 -617.8928 0.0000 0.0000 22109.1657 -27007.6990 312.4358 -49116.8648 -26838.0897 311.0637 513.9291 532.0561 311482.3240 11.1976 11.3164 PRESSURE: 46718500 496.738 206.901 -209.273 206.901 -302.185 196.671 -209.273 196.671 417.854 GPRESSURE: 46718500 177.248 218.51 -337.359 122.824 -119.864 -23.1505 -121.452 309.718 611.52 PRESSAVG: 46718500 14.9555 57.2335 -44.9629 57.2335 -62.0136 11.5961 -44.9629 11.5961 -17.8905 GPRESSAVG: 46718500 15.7939 57.7877 -45.9544 56.7187 -62.166 10.162 -42.1902 13.6045 -16.813 TIMING: 46718500 CPU: 48898, 0.00835435/step Wall: 48898, 0.00835435/step, 7.61522 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46718500 1845.6656 10385.0509 6861.7491 79.1011 -67894.2877 -410.0394 0.0000 0.0000 21984.0472 -27148.7133 310.6677 -49132.7605 -26976.0505 310.5320 204.1358 222.9679 312139.5843 -21.6495 -21.0617 LDB: ============= START OF LOAD BALANCING ============== 48901.9 LDB: ============== END OF LOAD BALANCING =============== 48901.9 LDB: =============== DONE WITH MIGRATION ================ 48901.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48902.2 LDB: Largest compute 754 load 0.039910 is 13.5% of average load 0.295091 LDB: Average compute 0.010162 is 3.4% of average load 0.295091 LDB: TIME 48902.2 LOAD: AVG 0.295091 MAX 0.321454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48902.3 LOAD: AVG 0.295091 MAX 0.321454 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48902.3 LOAD: AVG 0.295091 MAX 0.31122 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48902.3 LDB: =============== DONE WITH MIGRATION ================ 48902.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46719000 -33.656 126.468 -352.883 126.468 -282.849 475.392 -352.883 475.392 -105.754 GPRESSURE: 46719000 -82.7953 261.037 -322.031 70.5442 -272.393 437.169 -310.169 148.715 28.3284 PRESSAVG: 46719000 13.2681 -17.5726 -59.8981 -17.5726 -26.5863 43.0316 -59.8981 43.0316 23.3196 GPRESSAVG: 46719000 13.9426 -16.8584 -60.2228 -16.001 -26.4604 44.1581 -58.8903 43.9039 23.6616 TIMING: 46719000 CPU: 48902.2, 0.0083752/step Wall: 48902.2, 0.0083752/step, 7.63306 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46719000 1855.1929 10354.4739 6864.3933 86.7468 -67705.6443 -548.3034 0.0000 0.0000 22053.6797 -27039.4612 311.6517 -49093.1409 -26868.9229 312.0900 -140.7529 -108.9533 312020.8243 3.3338 3.7146 PRESSURE: 46719500 -84.5849 -80.2182 388.219 -80.2182 240.806 -298.763 388.219 -298.763 756.712 GPRESSURE: 46719500 -129.87 81.6663 338.346 64.0838 482.926 -217.542 209.879 -248.774 610.032 PRESSAVG: 46719500 55.4322 -0.770055 -39.0311 -0.770055 -13.2767 92.9898 -39.0311 92.9898 21.2072 GPRESSAVG: 46719500 54.8202 -1.3256 -40.6707 -0.91238 -15.2578 91.6518 -39.22 93.8318 21.4727 TIMING: 46719500 CPU: 48906.4, 0.0083898/step Wall: 48906.4, 0.0083898/step, 7.64521 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46719500 1886.6733 10308.9579 6867.3183 92.3975 -67844.4862 -481.4896 0.0000 0.0000 21988.8158 -27181.8130 310.7351 -49170.6288 -27012.5824 311.6214 304.3110 321.0292 310203.7783 21.1209 20.3450 WRITING COORDINATES TO DCD FILE AT STEP 46720000 WRITING COORDINATES TO RESTART FILE AT STEP 46720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46720000 226.701 -8.64809 173.803 -8.64809 303.494 12.5499 173.803 12.5499 -212.198 GPRESSURE: 46720000 159.602 -99.4707 104.221 67.8584 348.645 -84.2582 167.773 60.6322 -121.901 PRESSAVG: 46720000 38.1472 4.81072 -7.38647 4.81072 -26.6336 81.6047 -7.38647 81.6047 -1.65354 GPRESSAVG: 46720000 35.9332 4.50894 -6.91778 5.72811 -25.1753 81.4925 -8.96073 82.066 -0.259131 TIMING: 46720000 CPU: 48910.6, 0.00841189/step Wall: 48910.6, 0.00841189/step, 7.66417 hours remaining, 3851.933594 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: 46720000 1907.8817 10351.4473 6896.4184 89.4493 -67923.8216 -442.5531 0.0000 0.0000 21914.1021 -27207.0759 309.6792 -49121.1780 -27030.5949 311.3509 105.9992 128.7821 311336.9741 3.2867 3.4996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46720000 LDB: ============= START OF LOAD BALANCING ============== 48915.3 LDB: ============== END OF LOAD BALANCING =============== 48915.3 LDB: =============== DONE WITH MIGRATION ================ 48915.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48915.7 LDB: Largest compute 97 load 0.039197 is 13.2% of average load 0.296616 LDB: Average compute 0.010184 is 3.4% of average load 0.296616 LDB: TIME 48915.7 LOAD: AVG 0.296616 MAX 0.324583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48915.7 LOAD: AVG 0.296616 MAX 0.324583 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48915.7 LOAD: AVG 0.296616 MAX 0.312865 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48915.7 LDB: =============== DONE WITH MIGRATION ================ 48915.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46720500 -136.235 48.7987 335.691 48.7987 284.943 -125.3 335.691 -125.3 326.421 GPRESSURE: 46720500 -72.7904 303.147 295.154 238.874 287.874 -304.087 12.3703 -229.877 322.241 PRESSAVG: 46720500 15.5336 13.306 34.8644 13.306 -3.49855 -4.06043 34.8644 -4.06043 11.7838 GPRESSAVG: 46720500 15.408 13.7504 34.1401 11.5723 -1.62934 -4.62819 35.1803 -5.99714 12.0457 TIMING: 46720500 CPU: 48914.8, 0.00841242/step Wall: 48914.8, 0.00841242/step, 7.66348 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46720500 1805.5494 10258.8628 6865.4459 98.8351 -67810.0793 -593.2583 0.0000 0.0000 21864.8571 -27509.7873 308.9833 -49374.6444 -27334.2110 310.2741 158.3764 179.1079 311536.7906 7.9396 8.6081 PRESSURE: 46721000 163.233 -233.917 310.79 -233.917 -823.271 169.016 310.79 169.016 18.5287 GPRESSURE: 46721000 98.1154 -287.322 454.4 -268.606 -704.726 213.603 276.039 315.909 16.6392 PRESSAVG: 46721000 83.6458 10.0825 -31.7659 10.0825 -27.803 -46.5004 -31.7659 -46.5004 -20.4228 GPRESSAVG: 46721000 82.4131 7.159 -30.6473 12.1854 -26.5996 -46.1477 -31.6484 -46.0397 -20.942 TIMING: 46721000 CPU: 48919, 0.00837346/step Wall: 48919, 0.00837346/step, 7.62682 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46721000 1866.9090 10384.8809 6823.7738 86.2722 -67510.2216 -829.6871 0.0000 0.0000 21807.1459 -27370.9270 308.1678 -49178.0729 -27196.7471 309.7412 -213.8364 -196.6572 310755.6425 11.8067 11.6238 PRESSURE: 46721500 590.908 223.678 143.027 223.678 463.184 32.4608 143.027 32.4608 68.5605 GPRESSURE: 46721500 583.604 369.536 79.6947 117.368 482.992 132.476 77.6022 117.563 86.3664 PRESSAVG: 46721500 2.89691 27.4961 2.64241 27.4961 -13.5393 -38.3098 2.64241 -38.3098 -12.1321 GPRESSAVG: 46721500 3.34098 29.0432 4.74086 28.3963 -14.9706 -39.055 0.507782 -40.024 -13.5987 TIMING: 46721500 CPU: 48923.2, 0.00846839/step Wall: 48923.2, 0.0084684/step, 7.71212 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46721500 1794.8884 10511.7261 6862.3794 66.1653 -67757.3569 -738.1738 0.0000 0.0000 22105.4405 -27154.9310 312.3831 -49260.3714 -26991.1944 310.8182 374.2173 384.3209 310287.3798 -7.5915 -8.4095 LDB: ============= START OF LOAD BALANCING ============== 48928.8 LDB: ============== END OF LOAD BALANCING =============== 48928.8 LDB: =============== DONE WITH MIGRATION ================ 48928.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48929.2 LDB: Largest compute 952 load 0.040002 is 13.4% of average load 0.298993 LDB: Average compute 0.010271 is 3.4% of average load 0.298993 LDB: TIME 48929.2 LOAD: AVG 0.298993 MAX 0.32745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48929.2 LOAD: AVG 0.298993 MAX 0.32745 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48929.2 LOAD: AVG 0.298993 MAX 0.314037 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48929.2 LDB: =============== DONE WITH MIGRATION ================ 48929.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46722000 -243.419 97.1362 -186.279 97.1362 -166.325 152.401 -186.279 152.401 -244.428 GPRESSURE: 46722000 -228.833 268.978 -70.1958 21.9539 -122.016 70.0356 -337.373 160.68 -190.497 PRESSAVG: 46722000 -24.3382 13.4224 18.9088 13.4224 49.8109 1.15544 18.9088 1.15544 4.61483 GPRESSAVG: 46722000 -24.64 14.4595 18.0538 12.9029 48.8352 -0.565289 19.9969 3.74352 3.89027 TIMING: 46722000 CPU: 48927.4, 0.00843678/step Wall: 48927.4, 0.00843678/step, 7.68216 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46722000 1881.0293 10461.5345 6869.1498 86.2656 -67808.9305 -740.9171 0.0000 0.0000 21943.9662 -27307.9022 310.1013 -49251.8684 -27135.7234 311.4029 -218.0570 -180.4486 309133.5071 10.0292 9.3618 PRESSURE: 46722500 -508.209 -211.491 16.7335 -211.491 -68.4101 45.8064 16.7335 45.8064 221.053 GPRESSURE: 46722500 -288.179 -130.838 87.4642 -157.657 -231.36 18.0658 -122.814 -121.374 210.552 PRESSAVG: 46722500 46.9035 44.8028 -35.0151 44.8028 -42.7618 5.50631 -35.0151 5.50631 -22.2455 GPRESSAVG: 46722500 48.8666 44.1602 -34.9355 45.2148 -43.8491 7.53134 -33.8896 6.45975 -23.0331 TIMING: 46722500 CPU: 48931.6, 0.00840648/step Wall: 48931.6, 0.00840648/step, 7.6534 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46722500 1799.4404 10316.5948 6868.7476 80.5822 -67689.7666 -747.3890 0.0000 0.0000 21897.0400 -27474.7505 309.4381 -49371.7905 -27298.0100 309.8004 -118.5219 -102.9956 310109.8566 -6.0346 -6.0052 PRESSURE: 46723000 6.32423 17.376 35.4601 17.376 -630.899 -328.441 35.4601 -328.441 18.5264 GPRESSURE: 46723000 -22.1851 -70.9767 174.926 -86.9002 -452.982 -408.725 104.343 -251.564 -2.85494 PRESSAVG: 46723000 30.9495 -40.3197 45.6839 -40.3197 -3.65617 -29.8891 45.6839 -29.8891 1.38153 GPRESSAVG: 46723000 30.7378 -38.8912 45.4114 -41.403 -3.80642 -29.8102 46.9038 -30.2681 1.09135 TIMING: 46723000 CPU: 48935.9, 0.00845354/step Wall: 48935.9, 0.00845354/step, 7.69507 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46723000 1892.3117 10231.6187 6871.5403 71.6172 -67861.8454 -709.1558 0.0000 0.0000 21965.0037 -27538.9096 310.3986 -49503.9133 -27364.4450 308.9680 -202.0160 -159.3406 309464.6589 9.5583 9.3409 PRESSURE: 46723500 195.132 48.3749 -171.698 48.3749 -391.904 337.021 -171.698 337.021 481.736 GPRESSURE: 46723500 272.473 148.753 -89.1697 173.805 -435.409 298.703 -96.6659 193.427 526.655 PRESSAVG: 46723500 -8.82989 9.05145 27.5725 9.05145 -43.2769 5.3192 27.5725 5.3192 -0.123262 GPRESSAVG: 46723500 -8.9057 12.5559 26.417 9.58467 -43.6951 4.11842 26.2604 2.26822 0.304462 TIMING: 46723500 CPU: 48940.1, 0.00844135/step Wall: 48940.1, 0.00844135/step, 7.6828 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46723500 1911.6878 10497.9554 6870.3794 84.8824 -67887.0317 -528.7233 0.0000 0.0000 21663.3153 -27387.5346 306.1352 -49050.8499 -27219.5644 309.2968 94.9879 121.2392 310671.4123 -17.4100 -17.4321 LDB: ============= START OF LOAD BALANCING ============== 48942.3 LDB: ============== END OF LOAD BALANCING =============== 48942.3 LDB: =============== DONE WITH MIGRATION ================ 48942.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48942.7 LDB: Largest compute 952 load 0.039114 is 13.2% of average load 0.297406 LDB: Average compute 0.010238 is 3.4% of average load 0.297406 LDB: TIME 48942.7 LOAD: AVG 0.297406 MAX 0.326768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48942.7 LOAD: AVG 0.297406 MAX 0.326768 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48942.7 LOAD: AVG 0.297406 MAX 0.313384 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48942.7 LDB: =============== DONE WITH MIGRATION ================ 48942.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46724000 -472.231 -368.984 339.447 -368.984 -700.031 201.178 339.447 201.178 -645.315 GPRESSURE: 46724000 -511.473 -208.179 343.004 -423.736 -512.792 324.501 342.823 5.2243 -744.505 PRESSAVG: 46724000 -41.6669 -9.17651 31.4157 -9.17651 -28.0579 -13.3337 31.4157 -13.3337 8.00639 GPRESSAVG: 46724000 -43.6159 -8.62283 31.5587 -7.3264 -29.1943 -15.0918 34.0338 -13.3079 9.23595 TIMING: 46724000 CPU: 48944.3, 0.00850488/step Wall: 48944.3, 0.00850488/step, 7.73944 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46724000 1954.4829 10344.9915 6852.0852 80.0778 -67569.3460 -872.3151 0.0000 0.0000 22015.4102 -27194.6134 311.1109 -49210.0236 -27027.4100 310.1923 -605.8592 -589.5900 310911.3353 -20.5728 -21.1914 PRESSURE: 46724500 -325.139 146.805 -27.6464 146.805 -77.8272 -173.153 -27.6464 -173.153 -756.568 GPRESSURE: 46724500 -313.316 312.135 -84.2798 132.216 -87.4798 24.6061 43.4454 -120.906 -783.119 PRESSAVG: 46724500 20.4278 -4.14094 39.9256 -4.14094 -38.3855 -14.7302 39.9256 -14.7302 10.8837 GPRESSAVG: 46724500 18.2276 -4.68077 38.823 -1.6267 -39.466 -14.0309 41.9604 -13.6768 11.0351 TIMING: 46724500 CPU: 48948.6, 0.00842865/step Wall: 48948.6, 0.00842865/step, 7.6689 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46724500 1880.9273 10289.4623 6879.3139 69.3329 -68000.1391 -431.9337 0.0000 0.0000 22168.2089 -27144.8274 313.2702 -49313.0363 -26965.8321 310.3774 -386.5113 -394.6382 312116.2088 -2.3580 -3.4011 WRITING COORDINATES TO DCD FILE AT STEP 46725000 WRITING COORDINATES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46725000 50.8795 27.7724 95.2356 27.7724 -201.231 27.5429 95.2356 27.5429 129.766 GPRESSURE: 46725000 153.704 48.1316 31.0662 -36.1197 -123.604 196.561 216.813 -193.672 14.9532 PRESSAVG: 46725000 -40.6176 -3.97224 15.4938 -3.97224 10.6686 51.1246 15.4938 51.1246 -61.5096 GPRESSAVG: 46725000 -41.0264 -3.15325 16.6391 -2.66107 12.4831 51.2644 14.4871 50.783 -61.818 TIMING: 46725000 CPU: 48952.8, 0.00845266/step Wall: 48952.8, 0.00845266/step, 7.68957 hours remaining, 3851.933594 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: 46725000 1887.5222 10369.1400 6884.8352 76.1948 -67850.4886 -553.3290 0.0000 0.0000 22078.3269 -27107.7986 312.0000 -49186.1255 -26943.8301 311.1826 -6.8617 15.0175 311971.2258 -30.4862 -30.1204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46725000 LDB: ============= START OF LOAD BALANCING ============== 48955.9 LDB: ============== END OF LOAD BALANCING =============== 48955.9 LDB: =============== DONE WITH MIGRATION ================ 48955.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48956.2 LDB: Largest compute 952 load 0.039789 is 13.4% of average load 0.297775 LDB: Average compute 0.010213 is 3.4% of average load 0.297775 LDB: TIME 48956.2 LOAD: AVG 0.297775 MAX 0.317751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48956.2 LOAD: AVG 0.297775 MAX 0.317751 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48956.2 LOAD: AVG 0.297775 MAX 0.313826 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48956.2 LDB: =============== DONE WITH MIGRATION ================ 48956.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46725500 61.4256 -503.091 -68.427 -503.091 295.683 530.575 -68.427 530.575 -391.501 GPRESSURE: 46725500 6.55939 -404.866 49.2727 -454.602 308.997 505.061 -100.157 489.3 -259.218 PRESSAVG: 46725500 45.3827 -82.4603 5.48631 -82.4603 -22.6217 8.00976 5.48631 8.00976 -8.60066 GPRESSAVG: 46725500 45.4592 -83.2569 3.76067 -83.0245 -23.8121 7.67995 4.49203 5.19375 -7.9144 TIMING: 46725500 CPU: 48957, 0.00844793/step Wall: 48957, 0.00844793/step, 7.68409 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46725500 1823.3143 10255.1810 6892.2349 86.9805 -67465.2512 -760.3205 0.0000 0.0000 22048.3328 -27119.5282 311.5761 -49167.8610 -26943.1026 310.9652 -11.4639 18.7796 311471.8314 4.7201 4.5776 PRESSURE: 46726000 431.492 -149.241 -34.4678 -149.241 533.019 232.815 -34.4678 232.815 -447.476 GPRESSURE: 46726000 454.528 -225.089 -45.5924 -112.146 526.151 160.51 -227.081 181.427 -382.067 PRESSAVG: 46726000 31.5993 -12.8924 29.9904 -12.8924 -12.7929 -2.06543 29.9904 -2.06543 0.801637 GPRESSAVG: 46726000 30.2496 -13.4243 30.9016 -12.3813 -11.5559 -1.93573 28.7325 -4.18425 1.46488 TIMING: 46726000 CPU: 48961.2, 0.00840015/step Wall: 48961.2, 0.00840015/step, 7.63947 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46726000 1876.2944 10342.1777 6824.5654 81.3569 -67656.0529 -449.1634 0.0000 0.0000 21996.1172 -26984.7047 310.8382 -48980.8219 -26815.5372 311.6772 172.3453 199.5373 310789.4364 6.5360 6.7196 PRESSURE: 46726500 102.272 157.694 -102.87 157.694 -594.93 -84.2741 -102.87 -84.2741 455.023 GPRESSURE: 46726500 -23.437 113.452 -103.248 -27.4209 -395.265 -93.3518 -69.4807 -76.5703 419.427 PRESSAVG: 46726500 1.44674 63.392 -17.7288 63.392 52.1303 -25.5565 -17.7288 -25.5565 15.2946 GPRESSAVG: 46726500 2.74314 60.8614 -16.1021 64.31 51.6915 -26.4955 -15.7449 -26.0436 16.1363 TIMING: 46726500 CPU: 48965.4, 0.00842162/step Wall: 48965.4, 0.00842162/step, 7.65783 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46726500 1872.9359 10171.5794 6829.2657 82.8084 -67498.7483 -540.0033 0.0000 0.0000 21996.8312 -27085.3310 310.8483 -49082.1622 -26912.8822 311.0564 -12.5452 0.2414 311868.2207 22.9572 23.5237 LDB: ============= START OF LOAD BALANCING ============== 48969.3 LDB: ============== END OF LOAD BALANCING =============== 48969.3 LDB: =============== DONE WITH MIGRATION ================ 48969.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48969.7 LDB: Largest compute 952 load 0.038488 is 13.0% of average load 0.296595 LDB: Average compute 0.010182 is 3.4% of average load 0.296595 LDB: TIME 48969.7 LOAD: AVG 0.296595 MAX 0.321176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48969.7 LOAD: AVG 0.296595 MAX 0.321176 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48969.7 LOAD: AVG 0.296595 MAX 0.312476 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48969.7 LDB: =============== DONE WITH MIGRATION ================ 48969.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46727000 -1.30749 -158.206 -78.0851 -158.206 -331.246 187.787 -78.0851 187.787 -74.8389 GPRESSURE: 46727000 -97.354 -74.4723 -230.247 -215.096 -153.038 39.182 -40.5836 82.225 -111.129 PRESSAVG: 46727000 29.3846 7.24251 -31.5274 7.24251 27.08 10.8646 -31.5274 10.8646 5.51154 GPRESSAVG: 46727000 30.4756 8.3023 -33.4629 5.77896 26.2827 12.6085 -32.6805 9.19735 4.19952 TIMING: 46727000 CPU: 48969.6, 0.00843262/step Wall: 48969.6, 0.00843262/step, 7.66666 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46727000 1911.1449 10367.4537 6868.1128 95.0744 -67521.5474 -608.9521 0.0000 0.0000 21890.6362 -26998.0776 309.3476 -48888.7138 -26827.9177 310.4437 -135.7974 -120.5069 311322.8867 20.6587 20.3193 PRESSURE: 46727500 267.473 -193.232 338.867 -193.232 -557.826 179.273 338.867 179.273 529.417 GPRESSURE: 46727500 212.671 -102.767 285.234 -17.4728 -508.733 103.369 480.413 -38.0855 567.873 PRESSAVG: 46727500 -1.5588 -0.642022 45.8151 -0.642022 4.50838 -20.4574 45.8151 -20.4574 -6.47407 GPRESSAVG: 46727500 -3.906 0.190026 47.0475 -3.21086 4.18318 -22.7741 44.8517 -20.0899 -5.65443 TIMING: 46727500 CPU: 48973.8, 0.00838373/step Wall: 48973.8, 0.00838373/step, 7.62105 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46727500 1861.3281 10233.2990 6837.9079 79.2846 -67623.5209 -520.9187 0.0000 0.0000 22005.9374 -27126.6826 310.9770 -49132.6200 -26941.1085 310.7192 79.6881 90.6040 311669.7151 -1.1748 -1.7924 PRESSURE: 46728000 709.976 205.63 -24.1639 205.63 -99.4304 81.1695 -24.1639 81.1695 403.038 GPRESSURE: 46728000 734.78 225.912 114.661 53.1055 -63.1601 -2.42816 -15.4017 -0.185125 333.549 PRESSAVG: 46728000 46.9784 -11.3105 18.5713 -11.3105 16.6999 28.8776 18.5713 28.8776 -29.0218 GPRESSAVG: 46728000 45.5451 -13.5641 18.7519 -9.27011 18.0888 31.1767 17.8856 30.1661 -29.9345 TIMING: 46728000 CPU: 48978, 0.00833041/step Wall: 48978, 0.00833041/step, 7.57141 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46728000 1846.4646 10306.4232 6843.7575 74.3521 -67783.7135 -486.2160 0.0000 0.0000 21896.1593 -27302.7728 309.4257 -49198.9321 -27128.1206 310.3663 337.8610 335.0562 312348.2138 11.5522 11.2331 LDB: ============= START OF LOAD BALANCING ============== 48982.8 LDB: ============== END OF LOAD BALANCING =============== 48982.8 LDB: =============== DONE WITH MIGRATION ================ 48982.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48983.1 LDB: Largest compute 952 load 0.038938 is 13.1% of average load 0.297117 LDB: Average compute 0.010214 is 3.4% of average load 0.297117 LDB: TIME 48983.1 LOAD: AVG 0.297117 MAX 0.315305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48983.1 LOAD: AVG 0.297117 MAX 0.315305 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48983.1 LOAD: AVG 0.297117 MAX 0.313176 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48983.1 LDB: =============== DONE WITH MIGRATION ================ 48983.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46728500 112.499 214.261 10.4507 214.261 191.097 49.8784 10.4507 49.8784 100.023 GPRESSURE: 46728500 30.923 118.642 41.9713 304.026 179.9 -100.408 18.5783 82.4551 235.36 PRESSAVG: 46728500 -15.903 44.6755 -48.4074 44.6755 14.0926 46.6476 -48.4074 46.6476 24.9913 GPRESSAVG: 46728500 -16.6861 45.0834 -48.1352 44.2114 14.0843 43.6938 -47.5747 48.3133 24.9788 TIMING: 46728500 CPU: 48982.2, 0.0084261/step Wall: 48982.2, 0.0084261/step, 7.65722 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46728500 1864.7387 10312.3193 6882.8604 73.4588 -67637.9338 -638.3890 0.0000 0.0000 22156.4947 -26986.4508 313.1046 -49142.9456 -26818.5666 310.6031 134.5395 148.7279 311652.4237 7.7269 7.4590 PRESSURE: 46729000 360.258 -266.523 7.55708 -266.523 -111.131 231.97 7.55708 231.97 -128.358 GPRESSURE: 46729000 344.197 -239.891 2.21034 -194.309 -86.5568 270.013 -29.8699 411.914 -151.787 PRESSAVG: 46729000 -5.04836 -49.7127 -55.5705 -49.7127 -25.351 -2.17679 -55.5705 -2.17679 -49.1747 GPRESSAVG: 46729000 -4.84812 -51.5754 -56.5817 -50.7714 -25.9253 -4.34057 -52.7474 1.03491 -48.647 TIMING: 46729000 CPU: 48986.4, 0.00845319/step Wall: 48986.4, 0.00845319/step, 7.68066 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46729000 1876.4765 10427.0447 6901.2375 80.3735 -67687.8573 -665.4492 0.0000 0.0000 22121.8533 -26946.3211 312.6151 -49068.1743 -26776.7928 311.3939 40.2563 35.2845 311113.8490 -26.5247 -26.4735 PRESSURE: 46729500 132.795 -33.5104 -129.961 -33.5104 415.949 294.37 -129.961 294.37 11.3617 GPRESSURE: 46729500 307.33 -88.4164 -87.0947 15.5409 231.807 489.691 -195.252 209.722 105.309 PRESSAVG: 46729500 -8.24925 41.6095 50.0505 41.6095 8.30338 -48.2206 50.0505 -48.2206 10.6483 GPRESSAVG: 46729500 -9.42809 40.802 50.4608 41.7128 8.61946 -49.2929 51.4372 -51.6053 10.772 TIMING: 46729500 CPU: 48990.6, 0.00838564/step Wall: 48990.6, 0.00838564/step, 7.61812 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46729500 1944.7490 10303.8444 6807.1000 76.8212 -67597.6868 -662.4140 0.0000 0.0000 22091.4015 -27036.1847 312.1847 -49127.5862 -26872.2194 311.5399 186.7018 214.8154 311626.2542 3.5675 3.3211 LDB: ============= START OF LOAD BALANCING ============== 48996.2 LDB: ============== END OF LOAD BALANCING =============== 48996.2 LDB: =============== DONE WITH MIGRATION ================ 48996.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48996.6 LDB: Largest compute 952 load 0.040011 is 13.4% of average load 0.298060 LDB: Average compute 0.010253 is 3.4% of average load 0.298060 LDB: TIME 48996.6 LOAD: AVG 0.29806 MAX 0.31974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 48996.6 LOAD: AVG 0.29806 MAX 0.31974 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 48996.6 LOAD: AVG 0.29806 MAX 0.314181 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 48996.6 LDB: =============== DONE WITH MIGRATION ================ 48996.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46730000 WRITING COORDINATES TO RESTART FILE AT STEP 46730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46730000 320.853 -264.013 5.25401 -264.013 23.5775 458.379 5.25401 458.379 44.128 GPRESSURE: 46730000 399.778 -314.852 -140.946 -150.502 71.5672 557.244 -143.673 267.696 -16.7101 PRESSAVG: 46730000 -13.5798 0.153284 -13.1209 0.153284 33.6459 40.3045 -13.1209 40.3045 13.7531 GPRESSAVG: 46730000 -12.7006 0.617913 -12.2538 1.27091 34.1764 38.644 -15.5747 39.3691 14.3727 TIMING: 46730000 CPU: 48994.9, 0.00845141/step Wall: 48994.9, 0.00845141/step, 7.6767 hours remaining, 3851.933594 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: 46730000 1877.8237 10307.5255 6790.3631 71.3819 -67673.0565 -643.7288 0.0000 0.0000 22112.9457 -27156.7454 312.4892 -49269.6912 -26984.0316 312.2826 129.5197 151.5450 310156.7459 11.2731 11.9495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46730000 PRESSURE: 46730500 -290.698 308.978 -64.6768 308.978 -321.929 115.472 -64.6768 115.472 244.753 GPRESSURE: 46730500 -262.309 435.354 99.6667 200.826 -206.112 110.273 -27.3017 248.76 191.618 PRESSAVG: 46730500 -18.6252 136.423 3.15173 136.423 -4.66427 -11.1256 3.15173 -11.1256 13.0793 GPRESSAVG: 46730500 -19.4879 136.752 2.48681 132.834 -6.14452 -12.7971 4.13409 -10.6039 13.2684 TIMING: 46730500 CPU: 48999, 0.00838093/step Wall: 48999, 0.00838093/step, 7.61151 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46730500 1892.7404 10339.5410 6847.4650 81.8044 -67795.4828 -546.0102 0.0000 0.0000 22041.3943 -27138.5478 311.4781 -49179.9421 -26969.9960 310.9261 -122.6250 -92.2679 310101.6525 -3.4034 -4.1213 PRESSURE: 46731000 325.88 229.365 36.6757 229.365 323.128 -188.93 36.6757 -188.93 328.181 GPRESSURE: 46731000 389.407 -3.99886 4.14094 178.387 355.691 -309.152 102.28 -233.278 253.904 PRESSAVG: 46731000 16.0881 28.8971 39.2926 28.8971 5.92497 56.0746 39.2926 56.0746 -7.62593 GPRESSAVG: 46731000 17.2318 29.3922 40.6575 29.0237 4.39104 56.4264 37.7272 53.9243 -6.79007 TIMING: 46731000 CPU: 49003.2, 0.00835648/step Wall: 49003.2, 0.00835648/step, 7.58814 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46731000 1883.8718 10390.6349 6829.9225 87.1092 -67836.0144 -610.1922 0.0000 0.0000 22009.0627 -27245.6055 311.0212 -49254.6682 -27069.1232 311.2290 325.7296 333.0008 310887.2775 4.7957 4.9443 PRESSURE: 46731500 -252.47 -204.464 -95.6383 -204.464 -429.599 258.918 -95.6383 258.918 108.042 GPRESSURE: 46731500 -154.299 -192.249 -278.063 -199.371 -397.219 291.065 -19.9831 439.326 -36.2133 PRESSAVG: 46731500 -4.42054 -2.57189 33.0427 -2.57189 -26.9511 3.89674 33.0427 3.89674 4.91554 GPRESSAVG: 46731500 -2.66316 -2.32225 33.1881 -0.697964 -26.5264 4.85794 33.229 5.17464 4.34046 TIMING: 46731500 CPU: 49007.4, 0.00837567/step Wall: 49007.4, 0.00837567/step, 7.60441 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46731500 1862.5269 10357.5130 6883.2848 83.2142 -67665.4549 -745.8121 0.0000 0.0000 21796.5872 -27428.1410 308.0186 -49224.7281 -27262.2978 310.4702 -191.3420 -195.9102 312210.2111 -8.8187 -8.2830 LDB: ============= START OF LOAD BALANCING ============== 49009.6 LDB: ============== END OF LOAD BALANCING =============== 49009.6 LDB: =============== DONE WITH MIGRATION ================ 49009.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49010 LDB: Largest compute 2936 load 0.040508 is 13.6% of average load 0.297394 LDB: Average compute 0.010195 is 3.4% of average load 0.297394 LDB: TIME 49010 LOAD: AVG 0.297394 MAX 0.319486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49010 LOAD: AVG 0.297394 MAX 0.319486 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49010 LOAD: AVG 0.297394 MAX 0.313118 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49010 LDB: =============== DONE WITH MIGRATION ================ 49010 Info: useSync: 1 useProxySync: 0 PRESSURE: 46732000 -707.877 249.678 105.506 249.678 -187.827 -46.8234 105.506 -46.8234 -195.732 GPRESSURE: 46732000 -793.817 165.143 136.006 333.743 -104.194 -187.095 42.6683 18.2712 -123.841 PRESSAVG: 46732000 -39.2619 -13.517 8.70647 -13.517 -28.9123 16.5706 8.70647 16.5706 3.48289 GPRESSAVG: 46732000 -37.9542 -17.0459 8.88857 -10.9788 -28.0673 15.3294 7.95037 17.9653 3.77888 TIMING: 46732000 CPU: 49011.6, 0.00840117/step Wall: 49011.6, 0.00840117/step, 7.6264 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46732000 1851.8923 10317.1241 6843.8443 80.6174 -67634.2215 -587.5418 0.0000 0.0000 22027.0345 -27101.2505 311.2751 -49128.2851 -26922.8837 309.3616 -363.8120 -340.6175 312221.2735 -21.5638 -20.7475 PRESSURE: 46732500 -309.194 -51.6478 163.92 -51.6478 95.8958 163.789 163.92 163.789 286.403 GPRESSURE: 46732500 -275.881 95.3706 289.609 61.1229 -55.8558 30.2853 13.1489 214.962 547.5 PRESSAVG: 46732500 -39.1734 -27.3759 32.6019 -27.3759 44.9893 55.4863 32.6019 55.4863 22.8668 GPRESSAVG: 46732500 -37.4394 -27.2478 34.1482 -25.0961 44.6998 55.9356 31.3671 53.9371 23.6727 TIMING: 46732500 CPU: 49015.8, 0.00840652/step Wall: 49015.8, 0.00840652/step, 7.63008 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46732500 1865.9359 10342.4174 6806.9022 86.6705 -67720.9278 -617.8173 0.0000 0.0000 22126.1464 -27110.6726 312.6757 -49236.8191 -26939.1532 310.6557 24.3683 71.9209 311386.8915 9.5609 10.3110 PRESSURE: 46733000 103.61 1.73877 -156.387 1.73877 -86.7352 -10.9697 -156.387 -10.9697 32.8404 GPRESSURE: 46733000 217.947 -98.3539 -43.9764 -178.237 -175.557 28.5552 -151.942 -39.7473 50.3549 PRESSAVG: 46733000 -23.5258 17.6207 13.1587 17.6207 -15.2241 66.5049 13.1587 66.5049 22.1342 GPRESSAVG: 46733000 -25.0059 18.3179 12.7559 17.2145 -16.3577 66.1308 14.4024 68.1683 21.3595 TIMING: 46733000 CPU: 49020, 0.00837734/step Wall: 49020, 0.00837734/step, 7.60244 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46733000 1884.2390 10366.9693 6866.2830 76.5050 -67768.5045 -612.8096 0.0000 0.0000 22079.9338 -27107.3841 312.0227 -49187.3179 -26932.8092 311.1800 16.5718 30.9148 310431.0258 -5.5386 -6.6680 LDB: ============= START OF LOAD BALANCING ============== 49023.1 LDB: ============== END OF LOAD BALANCING =============== 49023.1 LDB: =============== DONE WITH MIGRATION ================ 49023.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49023.4 LDB: Largest compute 952 load 0.043722 is 14.7% of average load 0.297387 LDB: Average compute 0.010233 is 3.4% of average load 0.297387 LDB: TIME 49023.4 LOAD: AVG 0.297387 MAX 0.331927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49023.4 LOAD: AVG 0.297387 MAX 0.331927 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49023.4 LOAD: AVG 0.297387 MAX 0.313677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49023.5 LDB: =============== DONE WITH MIGRATION ================ 49023.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46733500 402.426 175.867 131.015 175.867 125.344 127.949 131.015 127.949 193.324 GPRESSURE: 46733500 175.07 70.2383 136.416 287.989 223.556 193.415 250.236 31.0712 342.994 PRESSAVG: 46733500 -12.3976 -53.4662 -5.79526 -53.4662 -15.6446 17.144 -5.79526 17.144 9.86725 GPRESSAVG: 46733500 -14.2869 -53.66 -7.6403 -53.1872 -16.7581 18.523 -6.51968 15.3518 11.1741 TIMING: 46733500 CPU: 49024.2, 0.00848097/step Wall: 49024.2, 0.00848097/step, 7.6953 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46733500 1852.1562 10357.5410 6889.8183 90.2163 -68025.5422 -444.6864 0.0000 0.0000 22153.6552 -27126.8417 313.0645 -49280.4969 -26951.5283 311.1916 240.3644 247.2065 310220.9518 -6.0583 -6.6236 PRESSURE: 46734000 -273.993 103.256 -243.849 103.256 113.496 -130.464 -243.849 -130.464 -211.484 GPRESSURE: 46734000 -96.3383 -29.9 -184.751 53.1384 136.402 29.2745 -300.116 -32.988 -355.776 PRESSAVG: 46734000 -9.64087 -51.1088 -35.5286 -51.1088 -24.4789 -19.8054 -35.5286 -19.8054 -0.573674 GPRESSAVG: 46734000 -8.47784 -51.0629 -33.3224 -52.816 -24.4761 -20.3658 -36.6003 -20.469 -0.425462 TIMING: 46734000 CPU: 49028.5, 0.00843008/step Wall: 49028.5, 0.00843008/step, 7.64795 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46734000 1888.3818 10320.7783 6845.5800 79.9801 -67788.2387 -530.4340 0.0000 0.0000 21947.6953 -27236.2573 310.1540 -49183.9525 -27065.3908 309.9708 -123.9935 -105.2375 310310.4913 -11.5645 -11.1265 PRESSURE: 46734500 -96.9514 66.73 -105.202 66.73 -525.825 41.3377 -105.202 41.3377 -278.684 GPRESSURE: 46734500 -81.8541 30.0141 -165.61 54.076 -615.772 -26.2766 33.6784 9.88813 -189.456 PRESSAVG: 46734500 -11.3904 19.7578 18.1475 19.7578 52.8252 -12.5672 18.1475 -12.5672 -2.58259 GPRESSAVG: 46734500 -10.2235 18.2835 15.7699 18.753 55.1001 -13.684 18.2615 -11.6187 -5.47551 TIMING: 46734500 CPU: 49032.7, 0.00839057/step Wall: 49032.7, 0.00839057/step, 7.61094 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46734500 1829.8590 10276.7667 6874.0012 85.0015 -67499.7015 -712.2152 0.0000 0.0000 21789.9088 -27356.3796 307.9242 -49146.2883 -27177.5009 309.9232 -300.4867 -295.6940 311821.0493 12.9507 13.1337 LDB: ============= START OF LOAD BALANCING ============== 49036.6 LDB: ============== END OF LOAD BALANCING =============== 49036.6 LDB: =============== DONE WITH MIGRATION ================ 49036.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49036.9 LDB: Largest compute 952 load 0.043076 is 14.5% of average load 0.297567 LDB: Average compute 0.010233 is 3.4% of average load 0.297567 LDB: TIME 49036.9 LOAD: AVG 0.297567 MAX 0.320575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49036.9 LOAD: AVG 0.297567 MAX 0.320575 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49036.9 LOAD: AVG 0.297567 MAX 0.313178 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49036.9 LDB: =============== DONE WITH MIGRATION ================ 49036.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46735000 WRITING COORDINATES TO RESTART FILE AT STEP 46735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46735000 287.801 149.616 171.819 149.616 -333.951 -82.2441 171.819 -82.2441 -750.593 GPRESSURE: 46735000 374.206 -93.3686 168.511 205.553 -271.008 20.8916 253.052 -183.814 -816.601 PRESSAVG: 46735000 63.2038 22.733 15.8296 22.733 -40.8245 -59.9658 15.8296 -59.9658 16.9492 GPRESSAVG: 46735000 63.893 20.2824 15.0164 24.9763 -40.2412 -58.7277 16.227 -60.7573 18.1715 TIMING: 46735000 CPU: 49036.9, 0.00852254/step Wall: 49036.9, 0.00852254/step, 7.72947 hours remaining, 3851.933594 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: 46735000 1858.5340 10276.2475 6900.5265 83.4495 -67662.2285 -614.9165 0.0000 0.0000 21842.1385 -27316.2490 308.6623 -49158.3875 -27144.2945 309.9832 -265.5808 -237.8010 310846.7828 13.1095 13.9411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46735000 PRESSURE: 46735500 -210.077 151.925 269.163 151.925 -20.989 133.314 269.163 133.314 9.56854 GPRESSURE: 46735500 -122.522 181.534 298.599 263.18 -47.9371 -56.6383 246.146 171.19 22.1387 PRESSAVG: 46735500 -1.69783 29.2241 40.4614 29.2241 -28.3981 3.04417 40.4614 3.04417 10.0297 GPRESSAVG: 46735500 -1.81978 28.8051 41.6089 31.4579 -28.6259 3.14887 43.0375 4.02573 10.8718 TIMING: 46735500 CPU: 49041.2, 0.00851374/step Wall: 49041.2, 0.00851374/step, 7.7203 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46735500 1818.3889 10180.3725 6893.9792 90.5792 -67663.6735 -703.7542 0.0000 0.0000 21803.8310 -27580.2768 308.1209 -49384.1078 -27412.2880 308.6133 -73.8325 -49.4401 312382.3985 -6.6887 -6.5246 PRESSURE: 46736000 -34.0981 -154.705 113.288 -154.705 -76.4589 101.392 113.288 101.392 -593.428 GPRESSURE: 46736000 87.9247 -182.058 121.638 -39.4656 -144.844 -69.1879 258.365 180.525 -653.461 PRESSAVG: 46736000 -2.45807 -8.43273 29.6482 -8.43273 -23.8072 6.60714 29.6482 6.60714 3.28395 GPRESSAVG: 46736000 -2.05527 -10.5784 30.1178 -7.93066 -24.3871 7.24018 30.718 6.51639 3.01009 TIMING: 46736000 CPU: 49045.5, 0.00855742/step Wall: 49045.5, 0.00855742/step, 7.75873 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46736000 1834.9632 10326.4755 6850.8960 85.9480 -67847.4571 -546.0904 0.0000 0.0000 21894.2248 -27401.0400 309.3983 -49295.2648 -27228.2106 308.7242 -234.6617 -236.7934 310158.3105 -7.6604 -7.8108 LDB: ============= START OF LOAD BALANCING ============== 49050.3 LDB: ============== END OF LOAD BALANCING =============== 49050.3 LDB: =============== DONE WITH MIGRATION ================ 49050.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49050.6 LDB: Largest compute 952 load 0.039265 is 13.2% of average load 0.297744 LDB: Average compute 0.010233 is 3.4% of average load 0.297744 LDB: TIME 49050.6 LOAD: AVG 0.297744 MAX 0.336584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49050.6 LOAD: AVG 0.297744 MAX 0.336584 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49050.6 LOAD: AVG 0.297744 MAX 0.313894 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49050.6 LDB: =============== DONE WITH MIGRATION ================ 49050.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46736500 -211.519 -69.4344 17.8638 -69.4344 287.481 4.69452 17.8638 4.69452 -191.051 GPRESSURE: 46736500 -60.5777 65.1465 153.43 -36.7327 194.068 68.485 -156.73 -87.0181 -204.125 PRESSAVG: 46736500 22.5006 -19.9115 -18.0705 -19.9115 -38.9184 -13.4142 -18.0705 -13.4142 8.19565 GPRESSAVG: 46736500 21.9424 -18.626 -18.0252 -19.4582 -38.714 -12.0852 -17.4629 -15.1823 8.22516 TIMING: 46736500 CPU: 49049.7, 0.00855363/step Wall: 49049.7, 0.00855363/step, 7.7541 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46736500 1861.1227 10246.4241 6894.6731 102.3088 -67664.0508 -577.2442 0.0000 0.0000 22124.8326 -27011.9337 312.6572 -49136.7663 -26843.4745 310.6138 -38.3629 -23.5447 311264.7270 -2.7407 -2.8488 PRESSURE: 46737000 132.201 -191.68 195.598 -191.68 389.629 -206.94 195.598 -206.94 118.375 GPRESSURE: 46737000 240.975 -127.402 231.141 -201.07 336.656 -129.654 119.634 -409.769 156.407 PRESSAVG: 46737000 -50.0273 -35.9091 75.1054 -35.9091 7.30113 -73.8704 75.1054 -73.8704 15.8332 GPRESSAVG: 46737000 -50.1663 -34.9918 70.9721 -34.8513 8.01554 -74.7142 78.201 -71.429 15.584 TIMING: 46737000 CPU: 49054, 0.00853488/step Wall: 49054, 0.00853489/step, 7.73593 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46737000 1837.6245 10372.4861 6913.0174 95.9432 -67752.9652 -457.9267 0.0000 0.0000 21743.2243 -27248.5964 307.2645 -48991.8207 -27074.1005 311.5084 213.4018 244.6792 312872.7534 -8.9643 -8.8556 PRESSURE: 46737500 194.771 35.8745 229.957 35.8745 1.76606 274.859 229.957 274.859 202.903 GPRESSURE: 46737500 298.351 88.9109 192.392 252.893 -99.2147 178.835 152.853 295.713 164.063 PRESSAVG: 46737500 12.5596 -32.8529 -38.6129 -32.8529 -17.7731 13.5527 -38.6129 13.5527 26.6862 GPRESSAVG: 46737500 12.6635 -34.4394 -37.4406 -32.6969 -17.0924 12.3383 -34.7496 14.6938 27.7023 TIMING: 46737500 CPU: 49058.2, 0.00841926/step Wall: 49058.2, 0.00841926/step, 7.62996 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46737500 1865.2900 10336.6518 6880.0296 77.8357 -67733.7225 -659.9326 0.0000 0.0000 22040.2517 -27193.5963 311.4619 -49233.8480 -27025.8060 309.8553 133.1467 121.0663 310299.3806 7.1575 7.7578 LDB: ============= START OF LOAD BALANCING ============== 49063.8 LDB: ============== END OF LOAD BALANCING =============== 49063.8 LDB: =============== DONE WITH MIGRATION ================ 49063.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49064.1 LDB: Largest compute 952 load 0.041198 is 13.9% of average load 0.297311 LDB: Average compute 0.010229 is 3.4% of average load 0.297311 LDB: TIME 49064.1 LOAD: AVG 0.297311 MAX 0.323511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49064.1 LOAD: AVG 0.297311 MAX 0.323511 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49064.1 LOAD: AVG 0.297311 MAX 0.312896 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49064.1 LDB: =============== DONE WITH MIGRATION ================ 49064.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46738000 -590.622 -66.5218 49.8243 -66.5218 267.745 55.8356 49.8243 55.8356 310.162 GPRESSURE: 46738000 -574.722 118.417 -100.577 94.4891 196.848 48.547 53.658 74.22 404.728 PRESSAVG: 46738000 30.7651 -56.6736 13.5717 -56.6736 30.1072 -13.4992 13.5717 -13.4992 -3.01683 GPRESSAVG: 46738000 31.8071 -56.7 11.6828 -57.6101 30.3502 -12.4716 14.3518 -14.1126 -1.5369 TIMING: 46738000 CPU: 49062.4, 0.00842781/step Wall: 49062.4, 0.00842781/step, 7.63653 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46738000 1883.7042 10457.4585 6826.6785 85.2469 -67525.6208 -859.9009 0.0000 0.0000 21771.3029 -27361.1309 307.6613 -49132.4338 -27191.5015 310.5945 -4.2380 8.9513 311561.3684 19.2852 20.2068 PRESSURE: 46738500 427.287 183.138 428.675 183.138 170.185 -154.383 428.675 -154.383 -332.549 GPRESSURE: 46738500 396.364 -97.131 407.19 33.3191 207.722 -132.633 176.366 -123.79 -343.781 PRESSAVG: 46738500 -42.2238 -38.1574 -13.8381 -38.1574 90.0811 1.59629 -13.8381 1.59629 -16.3732 GPRESSAVG: 46738500 -43.0881 -38.5328 -13.5381 -36.5171 92.1326 1.46015 -13.5542 1.93958 -15.8468 TIMING: 46738500 CPU: 49066.6, 0.00838988/step Wall: 49066.6, 0.00838988/step, 7.60099 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46738500 1877.3595 10314.2609 6853.1245 72.7362 -67899.6375 -370.3695 0.0000 0.0000 21808.5201 -27344.0057 308.1872 -49152.5258 -27177.6770 309.1834 88.3079 86.7683 311630.7593 10.4947 11.0659 PRESSURE: 46739000 585.085 -89.9226 408.703 -89.9226 285.757 -134.162 408.703 -134.162 505.796 GPRESSURE: 46739000 561.901 -249.047 416.506 146.723 225.939 -47.2325 369.411 -17.4253 534.741 PRESSAVG: 46739000 -63.2913 17.3489 -18.7322 17.3489 77.9151 -81.7355 -18.7322 -81.7355 5.0063 GPRESSAVG: 46739000 -62.3846 17.5372 -17.5814 15.7635 78.3569 -81.6206 -18.3549 -82.752 4.95577 TIMING: 46739000 CPU: 49070.8, 0.00846595/step Wall: 49070.8, 0.00846595/step, 7.66874 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46739000 1891.6404 10442.2246 6875.5654 75.2772 -68056.2710 -320.7152 0.0000 0.0000 21831.2339 -27261.0447 308.5082 -49092.2786 -27089.5019 309.5808 458.8791 440.8603 310818.3897 6.5434 6.9760 PRESSURE: 46739500 243.246 -382.806 -52.5497 -382.806 -37.9688 -120.561 -52.5497 -120.561 166.641 GPRESSURE: 46739500 106.686 -323.48 -58.7191 -234.658 -13.0052 -68.283 -47.9805 47.8755 399.268 PRESSAVG: 46739500 -36.2649 -24.3356 -53.5475 -24.3356 56.6857 8.04108 -53.5475 8.04108 -24.0771 GPRESSAVG: 46739500 -37.3393 -24.0812 -55.1373 -23.8537 56.6799 8.72872 -52.5109 7.75767 -23.26 TIMING: 46739500 CPU: 49075, 0.00840455/step Wall: 49075, 0.00840455/step, 7.61195 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46739500 1852.2938 10424.4930 6908.3792 89.5066 -68028.0379 -453.6434 0.0000 0.0000 21925.7560 -27281.2528 309.8439 -49207.0087 -27120.1403 309.6253 123.9726 164.3162 310413.3988 -1.2188 -1.3065 LDB: ============= START OF LOAD BALANCING ============== 49077.3 LDB: ============== END OF LOAD BALANCING =============== 49077.3 LDB: =============== DONE WITH MIGRATION ================ 49077.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49077.6 LDB: Largest compute 952 load 0.038638 is 13.0% of average load 0.296966 LDB: Average compute 0.010216 is 3.4% of average load 0.296966 LDB: TIME 49077.6 LOAD: AVG 0.296966 MAX 0.320484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49077.6 LOAD: AVG 0.296966 MAX 0.320484 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49077.6 LOAD: AVG 0.296966 MAX 0.312705 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49077.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49077.6 WRITING COORDINATES TO DCD FILE AT STEP 46740000 WRITING COORDINATES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46740000 -160.798 72.5989 229.079 72.5989 -420.199 280.062 229.079 280.062 139.642 GPRESSURE: 46740000 -380.863 241.583 175.225 200.609 -290.156 472.117 97.1125 244.695 246.393 PRESSAVG: 46740000 17.9976 -31.1593 -82.5259 -31.1593 1.48081 7.5769 -82.5259 7.5769 -0.672647 GPRESSAVG: 46740000 18.218 -31.0482 -81.351 -30.9449 2.28445 7.28971 -81.8516 6.71595 -0.00082027 TIMING: 46740000 CPU: 49079.3, 0.00844296/step Wall: 49079.3, 0.00844296/step, 7.64557 hours remaining, 3851.933594 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: 46740000 1890.0269 10419.3029 6855.2729 92.3120 -67915.0901 -638.1446 0.0000 0.0000 21851.5063 -27444.8137 308.7947 -49296.3199 -27266.4768 310.1522 -147.1183 -141.5419 312228.4475 6.2686 6.8339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46740000 PRESSURE: 46740500 -60.1662 65.6073 257.145 65.6073 480.962 176.676 257.145 176.676 -284.978 GPRESSURE: 46740500 124.035 138.188 380.596 84.4109 302.726 98.44 20.0171 -10.2753 -273.979 PRESSAVG: 46740500 -23.6006 -32.1348 -4.57411 -32.1348 11.475 21.4637 -4.57411 21.4637 10.3426 GPRESSAVG: 46740500 -21.1247 -34.1077 -3.72411 -33.9188 10.617 21.7918 -2.77867 22.991 10.1045 TIMING: 46740500 CPU: 49083.5, 0.00837257/step Wall: 49083.5, 0.00837257/step, 7.58066 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46740500 1863.9104 10298.5962 6787.5069 83.7513 -68070.9711 -417.9329 0.0000 0.0000 21952.3636 -27502.7755 310.2199 -49455.1392 -27329.8330 309.0773 45.2727 50.9273 311370.0281 -0.5943 -0.1344 PRESSURE: 46741000 56.5319 -240.74 125.2 -240.74 385.832 -195.979 125.2 -195.979 621.41 GPRESSURE: 46741000 31.4312 -147.001 5.27064 164.038 467.132 -396.732 146.675 -47.4598 554.33 PRESSAVG: 46741000 14.5051 -6.07227 41.8839 -6.07227 -31.1998 -84.0067 41.8839 -84.0067 -8.24058 GPRESSAVG: 46741000 12.8952 -7.49841 41.1214 -5.69862 -29.8624 -85.7497 41.5377 -85.8931 -6.94331 TIMING: 46741000 CPU: 49087.7, 0.00845153/step Wall: 49087.7, 0.00845153/step, 7.65098 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46741000 1944.2206 10271.7555 6813.9861 77.4306 -67927.9141 -455.9286 0.0000 0.0000 21833.6113 -27442.8387 308.5418 -49276.4499 -27276.9398 309.4984 354.5912 350.9646 311358.1556 -8.3118 -7.9701 LDB: ============= START OF LOAD BALANCING ============== 49090.8 LDB: ============== END OF LOAD BALANCING =============== 49090.8 LDB: =============== DONE WITH MIGRATION ================ 49090.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49091.1 LDB: Largest compute 137 load 0.043108 is 14.5% of average load 0.298243 LDB: Average compute 0.010257 is 3.4% of average load 0.298243 LDB: TIME 49091.1 LOAD: AVG 0.298243 MAX 0.317744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49091.1 LOAD: AVG 0.298243 MAX 0.317744 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49091.1 LOAD: AVG 0.298243 MAX 0.314205 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49091.1 LDB: =============== DONE WITH MIGRATION ================ 49091.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46741500 723.952 -106.09 -34.6497 -106.09 512.168 -289.141 -34.6497 -289.141 265.89 GPRESSURE: 46741500 612.297 45.8091 -194.44 -92.3376 759.878 41.8583 36.3933 -36.438 202.518 PRESSAVG: 46741500 57.0042 -3.64977 14.3194 -3.64977 -54.7292 46.695 14.3194 46.695 5.3447 GPRESSAVG: 46741500 60.5455 -5.34601 15.5067 -4.82578 -56.9569 46.7947 16.2002 47.2027 4.60908 TIMING: 46741500 CPU: 49091.9, 0.0084633/step Wall: 49091.9, 0.0084633/step, 7.66046 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46741500 1818.2781 10358.3198 6848.6764 77.7329 -67915.2602 -481.6434 0.0000 0.0000 22053.3880 -27240.5084 311.6476 -49293.8965 -27068.5591 310.1702 500.6700 524.8974 309651.7907 2.5399 2.7325 PRESSURE: 46742000 336.512 -35.6103 -173.467 -35.6103 -102.108 404.523 -173.467 404.523 159.212 GPRESSURE: 46742000 296.102 -134.941 -239.945 38.4147 26.4017 432.749 -51.5016 446.684 143.46 PRESSAVG: 46742000 59.279 33.9609 27.0578 33.9609 -11.4447 -26.3709 27.0578 -26.3709 -19.4239 GPRESSAVG: 46742000 59.9925 33.1641 27.81 35.9551 -11.6675 -28.0142 27.3997 -29.048 -19.2299 TIMING: 46742000 CPU: 49096.1, 0.00844848/step Wall: 49096.1, 0.00844848/step, 7.64588 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46742000 1863.5038 10329.1833 6961.6399 80.4990 -67690.7195 -722.1521 0.0000 0.0000 21897.3726 -27280.6730 309.4428 -49178.0457 -27113.3523 310.6702 131.2055 155.3214 310292.2356 9.4702 9.6984 PRESSURE: 46742500 -540.406 -111.749 -108.962 -111.749 -283.242 270.434 -108.962 270.434 53.9202 GPRESSURE: 46742500 -619.044 -162.186 -58.88 -229.151 -156.522 249.153 -5.36394 86.9071 -14.1854 PRESSAVG: 46742500 -20.5841 30.3174 65.8559 30.3174 18.677 25.3037 65.8559 25.3037 -45.9116 GPRESSAVG: 46742500 -22.2669 32.4284 66.2711 28.4297 18.3441 21.942 62.552 24.6686 -46.7782 TIMING: 46742500 CPU: 49100.4, 0.0084335/step Wall: 49100.4, 0.0084335/step, 7.63115 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46742500 1880.1235 10301.2671 6893.5977 79.1380 -67520.4434 -801.3621 0.0000 0.0000 21898.9337 -27268.7454 309.4649 -49167.6791 -27088.0014 309.9285 -256.5760 -263.2503 311484.9453 -15.9396 -16.9003 LDB: ============= START OF LOAD BALANCING ============== 49104.3 LDB: ============== END OF LOAD BALANCING =============== 49104.3 LDB: =============== DONE WITH MIGRATION ================ 49104.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49104.6 LDB: Largest compute 138 load 0.041499 is 14.0% of average load 0.297308 LDB: Average compute 0.010229 is 3.4% of average load 0.297308 LDB: TIME 49104.6 LOAD: AVG 0.297308 MAX 0.319886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49104.6 LOAD: AVG 0.297308 MAX 0.319886 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49104.6 LOAD: AVG 0.297308 MAX 0.313424 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49104.6 LDB: =============== DONE WITH MIGRATION ================ 49104.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46743000 243.097 -26.7584 137.004 -26.7584 -150.17 -367.922 137.004 -367.922 -393.076 GPRESSURE: 46743000 187.811 -13.0845 176.198 -99.7187 -82.4848 -407.402 122.334 -375.266 -366.151 PRESSAVG: 46743000 1.03161 18.2425 20.1392 18.2425 -2.10911 39.9452 20.1392 39.9452 9.99409 GPRESSAVG: 46743000 1.31476 17.7814 19.0755 19.8241 -4.14338 45.0134 19.8976 38.7611 10.9318 TIMING: 46743000 CPU: 49104.6, 0.00845475/step Wall: 49104.6, 0.00845475/step, 7.6492 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46743000 1910.8359 10327.9922 6827.0119 84.9016 -67838.2319 -593.9332 0.0000 0.0000 21856.4845 -27424.9390 308.8650 -49281.4235 -27254.7176 309.7090 -100.0495 -86.9417 311471.2533 2.9722 2.7011 PRESSURE: 46743500 -167.541 126.833 -46.7835 126.833 499.964 110.481 -46.7835 110.481 -78.6808 GPRESSURE: 46743500 -6.03497 452.084 38.6789 -82.7443 402.62 101.598 -64.4134 42.8157 -133.714 PRESSAVG: 46743500 27.6513 68.1251 17.9836 68.1251 -57.5586 82.4643 17.9836 82.4643 57.7681 GPRESSAVG: 46743500 26.0409 66.8064 19.2763 67.5806 -57.1407 80.4636 19.077 84.1767 58.9904 TIMING: 46743500 CPU: 49108.8, 0.00845726/step Wall: 49108.8, 0.00845726/step, 7.65029 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46743500 1859.4378 10382.7495 6903.7085 80.4475 -67652.2330 -651.3383 0.0000 0.0000 21824.6842 -27252.5437 308.4156 -49077.2279 -27083.8634 309.0934 84.5808 87.6235 311067.2559 9.2870 9.2968 PRESSURE: 46744000 -502.672 -274.354 75.8796 -274.354 -98.2331 -203.486 75.8796 -203.486 -578.464 GPRESSURE: 46744000 -291.776 -55.6096 -78.5252 -208.148 -187.305 -325.864 89.0611 -33.0836 -596.339 PRESSAVG: 46744000 89.6143 -21.2 66.205 -21.2 -86.1023 -21.2308 66.205 -21.2308 30.0399 GPRESSAVG: 46744000 88.4296 -21.4935 64.9297 -21.21 -86.9351 -20.5 66.9953 -23.0854 29.5873 TIMING: 46744000 CPU: 49113, 0.00846801/step Wall: 49113, 0.00846801/step, 7.65884 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46744000 1868.3857 10349.6732 6894.4736 85.2567 -67814.6519 -627.6853 0.0000 0.0000 21824.0951 -27420.4529 308.4073 -49244.5481 -27252.4437 309.3899 -393.1231 -358.4732 311534.5557 11.1839 10.3606 LDB: ============= START OF LOAD BALANCING ============== 49117.8 LDB: ============== END OF LOAD BALANCING =============== 49117.8 LDB: =============== DONE WITH MIGRATION ================ 49117.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49118.1 LDB: Largest compute 952 load 0.040225 is 13.5% of average load 0.297558 LDB: Average compute 0.010245 is 3.4% of average load 0.297558 LDB: TIME 49118.1 LOAD: AVG 0.297558 MAX 0.32201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49118.2 LOAD: AVG 0.297558 MAX 0.32201 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49118.2 LOAD: AVG 0.297558 MAX 0.31351 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49118.2 LDB: =============== DONE WITH MIGRATION ================ 49118.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46744500 -258.419 152.165 -211.346 152.165 -332.201 -177.393 -211.346 -177.393 128.199 GPRESSURE: 46744500 -254.717 110.703 -219.584 187.894 -283.248 -139.354 -91.9753 -221.051 53.8828 PRESSAVG: 46744500 40.6975 43.8637 15.4036 43.8638 16.5264 24.0711 15.4036 24.0711 10.1787 GPRESSAVG: 46744500 38.9513 43.5281 15.3242 41.963 17.0529 23.0877 14.1135 26.1538 11.3445 TIMING: 46744500 CPU: 49117.3, 0.0084403/step Wall: 49117.3, 0.0084403/step, 7.63261 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46744500 1834.7583 10391.9046 6847.9756 97.4465 -67815.3772 -687.7468 0.0000 0.0000 21757.8090 -27573.2302 307.4706 -49331.0392 -27407.4155 308.5672 -154.1403 -161.3608 310616.4127 22.4675 22.4496 PRESSURE: 46745000 -269.246 123.341 -427.585 123.341 99.4207 -546.787 -427.585 -546.787 210.806 GPRESSURE: 46745000 -118.96 108.07 -361.137 14.5589 -7.36386 -584.977 -273.681 -582.634 269.288 PRESSAVG: 46745000 -44.0038 25.0981 8.13899 25.0981 53.4262 17.0237 8.13899 17.0237 -9.11423 GPRESSAVG: 46745000 -41.2063 24.9835 8.27414 27.7505 53.3875 14.6083 8.62992 15.785 -9.20911 TIMING: 46745000 CPU: 49121.5, 0.0084047/step Wall: 49121.5, 0.0084047/step, 7.59925 hours remaining, 3851.933594 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: 46745000 1826.0044 10431.7803 6887.3212 85.9221 -67834.7079 -663.5604 0.0000 0.0000 21837.7229 -27429.5174 308.5999 -49267.2403 -27267.6090 308.2935 13.6602 47.6547 310779.9439 0.1027 0.9907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46745000 WRITING COORDINATES TO DCD FILE AT STEP 46745000 WRITING COORDINATES TO RESTART FILE AT STEP 46745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46745500 40.8304 82.5249 -77.2564 82.5249 398.978 127.492 -77.2564 127.492 -268.144 GPRESSURE: 46745500 103.144 127.96 -90.3946 197.172 318.594 143.414 -96.0924 220.561 -182.777 PRESSAVG: 46745500 3.39215 91.5119 -45.1994 91.5119 15.4813 -0.264219 -45.1994 -0.264219 -28.5315 GPRESSAVG: 46745500 4.32476 93.632 -43.5093 90.308 14.1426 -0.773391 -44.2358 0.209304 -28.5838 TIMING: 46745500 CPU: 49125.7, 0.00845125/step Wall: 49125.7, 0.00845125/step, 7.64017 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46745500 1887.9238 10242.7573 6828.1627 81.5945 -67596.5334 -726.6001 0.0000 0.0000 22038.7334 -27243.9618 311.4405 -49282.6952 -27071.0047 309.4743 57.2216 79.6539 310565.3475 -3.2194 -3.3721 LDB: ============= START OF LOAD BALANCING ============== 49131.3 LDB: ============== END OF LOAD BALANCING =============== 49131.3 LDB: =============== DONE WITH MIGRATION ================ 49131.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49131.6 LDB: Largest compute 952 load 0.040238 is 13.5% of average load 0.298166 LDB: Average compute 0.010239 is 3.4% of average load 0.298166 LDB: TIME 49131.6 LOAD: AVG 0.298166 MAX 0.320091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49131.6 LOAD: AVG 0.298166 MAX 0.320091 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49131.6 LOAD: AVG 0.298166 MAX 0.314265 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49131.6 LDB: =============== DONE WITH MIGRATION ================ 49131.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46746000 -289.417 422.99 194.533 422.99 -153.032 10.3232 194.533 10.3232 118.105 GPRESSURE: 46746000 -213.636 313.795 150.161 310.942 -76.2873 -117.344 272.411 203.62 -51.4633 PRESSAVG: 46746000 6.44224 39.0504 6.06202 39.0504 -62.5503 7.33848 6.06202 7.33848 -16.5161 GPRESSAVG: 46746000 5.66914 36.4984 4.46294 41.3816 -61.1141 9.34215 3.88859 8.9983 -17.5211 TIMING: 46746000 CPU: 49129.9, 0.00840658/step Wall: 49129.9, 0.00840658/step, 7.59861 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46746000 1864.7994 10287.0804 6854.2964 89.2190 -67812.9592 -633.6874 0.0000 0.0000 22096.9642 -27254.2872 312.2634 -49351.2514 -27075.2260 311.5005 -108.1147 -113.7954 310136.8517 -24.2080 -24.3220 PRESSURE: 46746500 182.491 -64.5196 -28.9958 -64.5196 375.693 129.135 -28.9958 129.135 -476.607 GPRESSURE: 46746500 174.249 15.0541 73.4317 21.3783 290.291 115.65 119.974 -26.8202 -342.347 PRESSAVG: 46746500 33.5522 40.5996 26.7271 40.5996 0.825761 45.0252 26.7271 45.0252 -14.048 GPRESSAVG: 46746500 35.2634 42.7295 27.2934 39.7986 -1.58109 44.8954 27.9135 42.2025 -13.7509 TIMING: 46746500 CPU: 49134.1, 0.00841324/step Wall: 49134.1, 0.00841324/step, 7.60347 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46746500 1878.9019 10288.4892 6855.0042 76.4979 -67768.0888 -419.0407 0.0000 0.0000 22004.0633 -27084.1731 310.9505 -49088.2364 -26908.6245 310.9187 27.1921 40.7311 311587.4915 6.7767 6.6438 PRESSURE: 46747000 427.746 298.114 89.1883 298.114 415.668 164.821 89.1883 164.821 6.9463 GPRESSURE: 46747000 386.893 429.19 67.5339 235.629 371.101 1.74919 95.8399 149.441 121.876 PRESSAVG: 46747000 64.9853 21.2088 82.8542 21.2088 2.08942 6.08912 82.8542 6.08912 -6.73901 GPRESSAVG: 46747000 65.116 18.9962 82.8496 21.2742 1.44941 6.15101 80.4518 6.19383 -7.01141 TIMING: 46747000 CPU: 49138.3, 0.00844943/step Wall: 49138.3, 0.00844943/step, 7.635 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46747000 1889.2776 10328.6720 6859.6948 81.2299 -67693.0230 -485.9418 0.0000 0.0000 21963.9812 -27056.1093 310.3841 -49020.0905 -26878.2078 310.8413 283.4534 293.2900 311169.8657 20.1119 19.8513 PRESSURE: 46747500 -293.622 20.7814 -175.007 20.7814 -310.648 340.193 -175.007 340.193 278.918 GPRESSURE: 46747500 -270.167 -67.9571 -258.542 172.592 -432.862 348.152 -314.977 111.086 422.802 PRESSAVG: 46747500 44.2455 71.2705 -8.27369 71.2705 -28.7271 -18.1891 -8.27369 -18.1891 11.6002 GPRESSAVG: 46747500 44.8795 73.0723 -8.5844 72.6075 -28.3017 -17.1332 -5.99693 -19.6596 10.9561 TIMING: 46747500 CPU: 49142.6, 0.00844347/step Wall: 49142.6, 0.00844347/step, 7.62844 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46747500 1941.0167 10374.3905 6811.2070 81.8000 -67616.6596 -693.4468 0.0000 0.0000 21906.7544 -27194.9379 309.5754 -49101.6923 -27019.5074 310.6033 -108.4507 -93.4088 311828.7844 9.0395 9.1780 LDB: ============= START OF LOAD BALANCING ============== 49144.8 LDB: ============== END OF LOAD BALANCING =============== 49144.8 LDB: =============== DONE WITH MIGRATION ================ 49144.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49145.1 LDB: Largest compute 952 load 0.040361 is 13.6% of average load 0.297032 LDB: Average compute 0.010205 is 3.4% of average load 0.297032 LDB: TIME 49145.1 LOAD: AVG 0.297032 MAX 0.320755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49145.1 LOAD: AVG 0.297032 MAX 0.320755 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49145.1 LOAD: AVG 0.297032 MAX 0.31319 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49145.1 LDB: =============== DONE WITH MIGRATION ================ 49145.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46748000 11.5155 70.4441 -20.9869 70.4441 -223.696 -82.8851 -20.9869 -82.8851 506.383 GPRESSURE: 46748000 156.067 221.544 -24.2998 4.67524 -358.922 4.36682 -54.0941 -70.9715 546.36 PRESSAVG: 46748000 14.1618 55.8335 53.1431 55.8335 3.0315 35.7039 53.1431 35.7039 18.6551 GPRESSAVG: 46748000 15.1078 57.4249 51.7611 55.652 3.84826 33.9883 52.078 37.173 18.8226 TIMING: 46748000 CPU: 49146.8, 0.00845406/step Wall: 49146.8, 0.00845406/step, 7.63684 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46748000 1925.4042 10309.7653 6856.8411 80.3985 -67738.8758 -658.3379 0.0000 0.0000 22109.7653 -27115.0393 312.4443 -49224.8045 -26944.6585 311.2295 98.0677 114.5016 310724.3271 11.9495 12.5929 PRESSURE: 46748500 191.7 -112.148 68.6399 -112.148 193.359 661.103 68.6399 661.103 -712.707 GPRESSURE: 46748500 114.216 -74.9539 -111.29 -10.8553 198.724 671.605 100.885 656.687 -627.938 PRESSAVG: 46748500 9.12985 82.7198 10.5092 82.7198 27.3079 57.2217 10.5092 57.2217 -7.05787 GPRESSAVG: 46748500 9.41697 82.6279 9.3672 84.2761 27.7258 57.6595 10.6809 58.5057 -5.23454 TIMING: 46748500 CPU: 49151, 0.0084332/step Wall: 49151, 0.0084332/step, 7.61682 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46748500 1912.5209 10363.5005 6850.3571 81.0972 -67852.8000 -521.7681 0.0000 0.0000 21800.3492 -27366.7433 308.0717 -49167.0924 -27182.2253 310.3732 -109.2160 -104.9993 312082.6472 9.7933 10.6361 PRESSURE: 46749000 -578.44 490.646 -266.275 490.646 -159.396 -227.772 -266.275 -227.772 -900.18 GPRESSURE: 46749000 -497.812 480.733 -155.645 675.229 -81.0661 -119.728 -237.805 -336.243 -991.39 PRESSAVG: 46749000 14.8026 11.2737 -30.3678 11.2737 -32.3213 10.7809 -30.3678 10.7809 -0.0543772 GPRESSAVG: 46749000 14.9368 12.0235 -29.6532 9.53249 -32.7541 10.1916 -31.0961 10.7341 -1.15569 TIMING: 46749000 CPU: 49155.2, 0.00843574/step Wall: 49155.2, 0.00843574/step, 7.61794 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46749000 1920.1633 10390.5645 6859.7521 87.9378 -67645.2088 -822.0243 0.0000 0.0000 21790.3221 -27418.4932 307.9300 -49208.8153 -27241.2654 309.0100 -546.0054 -523.4226 310316.3417 -5.8577 -6.3243 LDB: ============= START OF LOAD BALANCING ============== 49158.3 LDB: ============== END OF LOAD BALANCING =============== 49158.3 LDB: =============== DONE WITH MIGRATION ================ 49158.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49158.6 LDB: Largest compute 952 load 0.041007 is 13.8% of average load 0.297874 LDB: Average compute 0.010238 is 3.4% of average load 0.297874 LDB: TIME 49158.6 LOAD: AVG 0.297874 MAX 0.319751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49158.6 LOAD: AVG 0.297874 MAX 0.319751 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49158.6 LOAD: AVG 0.297874 MAX 0.314164 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49158.6 LDB: =============== DONE WITH MIGRATION ================ 49158.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46749500 388.554 189.928 250.094 189.928 -355.958 439.01 250.094 439.01 -639.356 GPRESSURE: 46749500 281.71 152.125 326.841 4.49888 -246.401 483.754 179.2 498.719 -601.316 PRESSAVG: 46749500 29.6205 26.1972 10.2763 26.1972 -9.53827 -20.9068 10.2763 -20.9068 -11.985 GPRESSAVG: 46749500 30.4296 26.2768 10.7274 24.9977 -9.85893 -21.1627 10.9995 -20.7021 -12.7732 TIMING: 46749500 CPU: 49159.4, 0.00844156/step Wall: 49159.4, 0.00844156/step, 7.62202 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46749500 1878.6187 10155.1306 6886.2981 72.5165 -67282.0699 -836.4572 0.0000 0.0000 21841.6461 -27284.3171 308.6553 -49125.9632 -27110.0470 309.3839 -202.2533 -188.6694 311951.2943 2.6991 2.5992 WRITING COORDINATES TO DCD FILE AT STEP 46750000 WRITING COORDINATES TO RESTART FILE AT STEP 46750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46750000 699.884 394.725 -158.209 394.725 -84.5226 310.036 -158.209 310.036 112.392 GPRESSURE: 46750000 846.152 217.564 -108.239 521.112 -40.4293 225.899 -154.339 246.108 19.2403 PRESSAVG: 46750000 10.1163 77.1077 46.3244 77.1077 11.2841 91.2601 46.3244 91.2601 -10.8109 GPRESSAVG: 46750000 10.1839 77.288 46.5471 79.2547 12.0935 90.3086 45.7148 90.5718 -10.7693 TIMING: 46750000 CPU: 49163.6, 0.00839889/step Wall: 49163.6, 0.00839889/step, 7.58233 hours remaining, 3851.933594 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: 46750000 1843.3669 10209.5275 6837.3683 72.6696 -67868.3345 -471.0888 0.0000 0.0000 21977.9623 -27398.5287 310.5817 -49376.4910 -27230.7417 309.8276 242.5845 274.9878 311685.4992 3.5298 3.8360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46750000 PRESSURE: 46750500 -317.55 93.8444 91.7189 93.8444 -128.974 339.643 91.7189 339.643 186.894 GPRESSURE: 46750500 -231.677 174.539 156.456 70.3598 -209.918 290.848 46.8511 325.801 229.984 PRESSAVG: 46750500 40.7684 96.1511 22.2607 96.1511 -25.0445 80.8905 22.2607 80.8905 11.0051 GPRESSAVG: 46750500 40.517 95.0547 21.2498 94.0901 -24.3887 81.1862 24.6067 79.0458 12.1988 TIMING: 46750500 CPU: 49167.8, 0.00840997/step Wall: 49167.8, 0.00840997/step, 7.59116 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46750500 1825.9603 10243.2589 6848.8423 88.3706 -67778.3300 -509.4828 0.0000 0.0000 22045.7882 -27235.5925 311.5402 -49281.3807 -27065.2756 309.0880 -86.5433 -70.5371 312606.9086 8.9097 9.4423 LDB: ============= START OF LOAD BALANCING ============== 49171.8 LDB: ============== END OF LOAD BALANCING =============== 49171.8 LDB: =============== DONE WITH MIGRATION ================ 49171.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49172.1 LDB: Largest compute 754 load 0.039912 is 13.4% of average load 0.296781 LDB: Average compute 0.010208 is 3.4% of average load 0.296781 LDB: TIME 49172.1 LOAD: AVG 0.296781 MAX 0.319282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49172.1 LOAD: AVG 0.296781 MAX 0.319282 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49172.1 LOAD: AVG 0.296781 MAX 0.313034 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49172.1 LDB: =============== DONE WITH MIGRATION ================ 49172.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46751000 -199.585 187.569 -505.595 187.569 -132.405 349.225 -505.595 349.225 438.184 GPRESSURE: 46751000 -161.544 41.8374 -431.135 -9.06706 -48.9635 193.42 -633.519 394.808 311.648 PRESSAVG: 46751000 85.7842 51.5843 -21.5584 51.5843 -64.5662 94.0941 -21.5584 94.0941 -24.1104 GPRESSAVG: 46751000 85.6213 51.1213 -21.0942 51.9335 -66.3065 94.0835 -21.1128 96.9087 -21.8288 TIMING: 46751000 CPU: 49172.1, 0.00844443/step Wall: 49172.1, 0.00844443/step, 7.6211 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46751000 1837.3921 10211.4755 6844.8528 98.4423 -67724.9493 -721.8073 0.0000 0.0000 22084.0763 -27370.5176 312.0812 -49454.5939 -27200.7220 310.2620 35.3979 33.7136 311585.7312 -0.9641 -0.8380 PRESSURE: 46751500 -425.566 111.663 -122.372 111.663 -301.479 -69.2138 -122.372 -69.2138 -128.69 GPRESSURE: 46751500 -329.677 319.734 -134.03 -1.7002 -204.54 -97.9493 27.9321 80.7902 -252.27 PRESSAVG: 46751500 -4.22042 40.614 14.1604 40.614 -54.5034 32.4366 14.1604 32.4366 10.4672 GPRESSAVG: 46751500 -3.77093 40.6599 13.0777 39.5055 -53.8069 32.4074 12.7661 32.4987 10.8659 TIMING: 46751500 CPU: 49176.3, 0.00838804/step Wall: 49176.3, 0.00838804/step, 7.56904 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46751500 1845.3361 10386.0654 6838.8481 95.4620 -67623.8405 -624.5181 0.0000 0.0000 21964.2224 -27118.4245 310.3875 -49082.6470 -26943.5478 310.5221 -285.2451 -262.1625 313665.9777 -16.0856 -15.5707 PRESSURE: 46752000 -232.66 115.605 -192.99 115.605 -244.007 -337.298 -192.99 -337.298 163.143 GPRESSURE: 46752000 -304.522 124.295 -126.004 118.353 -159.275 -235.331 -59.2288 -175.616 113.354 PRESSAVG: 46752000 -33.4761 5.54827 -42.239 5.54827 -11.2345 31.8608 -42.239 31.8608 -14.9615 GPRESSAVG: 46752000 -32.6051 4.94901 -41.5286 7.50668 -11.4933 29.4546 -41.8987 32.3357 -14.9438 TIMING: 46752000 CPU: 49180.4, 0.00836646/step Wall: 49180.4, 0.00836646/step, 7.54841 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46752000 1913.2326 10317.8150 6887.4445 85.3539 -67478.5796 -871.1604 0.0000 0.0000 21973.6864 -27172.2076 310.5213 -49145.8940 -27006.0652 310.9144 -104.5082 -116.8144 312258.4045 -19.8907 -19.6807 LDB: ============= START OF LOAD BALANCING ============== 49185.2 LDB: ============== END OF LOAD BALANCING =============== 49185.2 LDB: =============== DONE WITH MIGRATION ================ 49185.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49185.5 LDB: Largest compute 754 load 0.038649 is 13.0% of average load 0.296194 LDB: Average compute 0.010203 is 3.4% of average load 0.296194 LDB: TIME 49185.5 LOAD: AVG 0.296194 MAX 0.327777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49185.5 LOAD: AVG 0.296194 MAX 0.327777 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49185.5 LOAD: AVG 0.296194 MAX 0.312309 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49185.5 LDB: =============== DONE WITH MIGRATION ================ 49185.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46752500 -91.7971 -75.1288 -103.21 -75.1288 812.017 -170.576 -103.21 -170.576 125.534 GPRESSURE: 46752500 58.3805 -88.3927 36.5788 -155.669 633.615 -184.293 -242.048 -214.166 199.661 PRESSAVG: 46752500 3.40315 -23.374 -55.9614 -23.374 6.74386 -55.7651 -55.9614 -55.7651 -2.58667 GPRESSAVG: 46752500 3.24444 -24.1933 -55.0395 -23.27 6.05691 -53.7722 -56.4274 -56.1052 -2.39295 TIMING: 46752500 CPU: 49184.7, 0.00845128/step Wall: 49184.7, 0.00845128/step, 7.62376 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46752500 1881.5792 10387.3317 6866.0173 72.8478 -67805.9807 -657.1417 0.0000 0.0000 21957.3186 -27298.0278 310.2900 -49255.3464 -27118.4479 311.5074 281.9181 297.2186 311224.8200 2.5201 2.3028 PRESSURE: 46753000 -21.4772 305.187 115.12 305.187 -32.7555 -89.1787 115.12 -89.1787 247.33 GPRESSURE: 46753000 9.74538 365.825 91.5249 156.91 181.001 -154.005 -27.0499 -125.967 99.2911 PRESSAVG: 46753000 9.37725 17.0791 3.54247 17.0791 6.19344 37.9415 3.54247 37.9415 29.8133 GPRESSAVG: 46753000 8.53622 16.2182 4.11678 17.9697 7.60033 37.7735 1.71187 38.8351 31.0847 TIMING: 46753000 CPU: 49188.9, 0.00841277/step Wall: 49188.9, 0.00841277/step, 7.58785 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46753000 1863.6763 10300.0410 6882.8996 75.0662 -68019.4296 -473.7255 0.0000 0.0000 21890.9489 -27480.5231 309.3521 -49371.4720 -27304.2421 310.1725 64.3658 96.6792 310084.1476 15.1280 15.7404 PRESSURE: 46753500 -106.644 77.9836 99.4409 77.9836 -34.1692 -47.7281 99.4409 -47.7281 -158.691 GPRESSURE: 46753500 45.0231 101.625 153.296 46.1272 -111.609 30.4261 -19.4251 206.782 -162.625 PRESSAVG: 46753500 26.9141 60.4119 4.27105 60.4119 -77.8922 -21.729 4.27105 -21.729 11.7147 GPRESSAVG: 46753500 29.4237 60.1161 3.99581 58.1396 -79.1346 -21.1099 1.7699 -21.3917 10.5105 TIMING: 46753500 CPU: 49193.1, 0.00836983/step Wall: 49193.1, 0.00836983/step, 7.54796 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46753500 1888.9024 10358.3915 6816.8413 87.7955 -67755.5835 -816.5638 0.0000 0.0000 22086.8403 -27333.3763 312.1203 -49420.2166 -27162.0745 309.9365 -99.8349 -76.4036 310252.1303 -13.0878 -13.0668 LDB: ============= START OF LOAD BALANCING ============== 49198.6 LDB: ============== END OF LOAD BALANCING =============== 49198.6 LDB: =============== DONE WITH MIGRATION ================ 49198.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49199 LDB: Largest compute 1114 load 0.041458 is 13.9% of average load 0.297753 LDB: Average compute 0.010247 is 3.4% of average load 0.297753 LDB: TIME 49199 LOAD: AVG 0.297753 MAX 0.323469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49199 LOAD: AVG 0.297753 MAX 0.323469 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49199 LOAD: AVG 0.297753 MAX 0.313905 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49199 LDB: =============== DONE WITH MIGRATION ================ 49199 Info: useSync: 1 useProxySync: 0 PRESSURE: 46754000 326.284 174.527 483.394 174.527 -40.2373 -208.728 483.394 -208.728 -304.324 GPRESSURE: 46754000 431.428 98.1306 466.55 -123.509 -7.1687 -286.244 342.258 -52.2472 -417.077 PRESSAVG: 46754000 93.6211 18.1785 41.9253 18.1785 -46.4487 0.1272 41.9253 0.1272 -2.66393 GPRESSAVG: 46754000 92.4412 18.7215 40.9067 17.5699 -47.1244 0.424371 42.8087 0.147898 -3.68651 TIMING: 46754000 CPU: 49197.3, 0.00842336/step Wall: 49197.3, 0.00842336/step, 7.59507 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46754000 1874.6440 10285.8039 6859.5395 83.3023 -68046.0651 -434.9705 0.0000 0.0000 22088.5439 -27289.2019 312.1444 -49377.7458 -27118.2411 309.6987 -6.0925 2.3942 311231.0535 14.8362 13.8768 PRESSURE: 46754500 259.693 42.027 235.211 42.027 36.628 188.886 235.211 188.886 257.973 GPRESSURE: 46754500 260.33 -27.3975 333.41 -79.8439 118.272 314.961 74.5856 283.117 254.733 PRESSAVG: 46754500 24.3957 -17.1243 36.1586 -17.1243 -46.3337 -1.32514 36.1586 -1.32514 16.2859 GPRESSAVG: 46754500 24.9338 -16.9775 34.6724 -17.2895 -45.968 -0.780023 35.7643 -1.3057 16.4587 TIMING: 46754500 CPU: 49201.5, 0.00840682/step Wall: 49201.5, 0.00840682/step, 7.57898 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46754500 1886.5480 10384.5074 6859.5573 84.5689 -67839.0954 -514.1517 0.0000 0.0000 21959.3635 -27178.7019 310.3189 -49138.0654 -27007.2505 310.8994 184.7647 211.1115 311364.9604 -1.8840 -1.5252 PRESSURE: 46755000 221.098 -48.1471 11.034 -48.1471 431.747 -38.3758 11.034 -38.3758 305.002 GPRESSURE: 46755000 338.672 -69.2999 60.9403 -86.1387 388.072 -117.009 94.0361 -26.2376 238.071 PRESSAVG: 46755000 -33.6743 -46.1891 1.23608 -46.1891 63.6876 26.4957 1.23608 26.4957 23.169 GPRESSAVG: 46755000 -35.8773 -45.8283 3.06662 -45.9598 65.5321 24.3054 0.679373 25.8602 24.4379 TIMING: 46755000 CPU: 49205.7, 0.0084349/step Wall: 49205.7, 0.0084349/step, 7.60313 hours remaining, 3851.933594 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: 46755000 1807.2868 10347.7661 6861.8943 90.6640 -67941.5948 -493.9753 0.0000 0.0000 21651.3519 -27676.6069 305.9662 -49327.9588 -27507.7511 310.4193 319.2826 321.6048 310180.0145 17.7274 18.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46755000 WRITING COORDINATES TO DCD FILE AT STEP 46755000 WRITING COORDINATES TO RESTART FILE AT STEP 46755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46755500 381.606 463.977 -241.53 463.977 -644.258 -121.914 -241.53 -121.914 -449.815 GPRESSURE: 46755500 265.355 575.08 -193.041 307.021 -525.733 -160.991 -183.943 245.131 -444.337 PRESSAVG: 46755500 1.79802 52.4524 10.958 52.4524 3.82617 -39.2787 10.958 -39.2787 21.0348 GPRESSAVG: 46755500 2.28852 48.4795 11.174 55.4908 4.87227 -38.3142 11.8703 -36.9526 19.8727 TIMING: 46755500 CPU: 49209.9, 0.00846644/step Wall: 49209.9, 0.00846644/step, 7.63038 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46755500 1857.2687 10325.9417 6846.6216 73.6299 -67676.6277 -572.4007 0.0000 0.0000 21789.8793 -27355.6871 307.9238 -49145.5664 -27194.8107 309.6219 -237.4892 -234.9050 311964.3735 8.8863 9.0112 LDB: ============= START OF LOAD BALANCING ============== 49212.2 LDB: ============== END OF LOAD BALANCING =============== 49212.2 LDB: =============== DONE WITH MIGRATION ================ 49212.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49212.5 LDB: Largest compute 2936 load 0.040530 is 13.7% of average load 0.296703 LDB: Average compute 0.010191 is 3.4% of average load 0.296703 LDB: TIME 49212.5 LOAD: AVG 0.296703 MAX 0.318161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49212.5 LOAD: AVG 0.296703 MAX 0.318161 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49212.5 LOAD: AVG 0.296703 MAX 0.312761 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49212.5 LDB: =============== DONE WITH MIGRATION ================ 49212.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46756000 424.583 -255.704 -163.965 -255.704 325.789 -217.496 -163.965 -217.496 -308.795 GPRESSURE: 46756000 402.028 -217.339 -46.2036 -280.82 426.667 -262.222 -72.4348 -236.541 -284.376 PRESSAVG: 46756000 28.4083 55.0002 6.7037 55.0002 -62.6331 48.6839 6.7037 48.6839 -4.50463 GPRESSAVG: 46756000 27.4912 53.6958 7.20366 55.4888 -65.5042 48.2706 7.30428 48.47 -1.77025 TIMING: 46756000 CPU: 49214.1, 0.00839391/step Wall: 49214.1, 0.00839391/step, 7.56385 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46756000 1795.4003 10208.0433 6830.4901 91.1922 -67801.3301 -491.8851 0.0000 0.0000 21810.2188 -27557.8705 308.2112 -49368.0893 -27380.3370 308.7920 147.1922 181.4397 311183.5161 -12.9098 -13.2611 PRESSURE: 46756500 231.822 -451.248 -125.417 -451.248 -337.567 -439.001 -125.417 -439.001 -345.413 GPRESSURE: 46756500 169.465 -310.591 -25.4765 -518.08 -304.519 -324.963 -74.0498 -592.019 -260.983 PRESSAVG: 46756500 -14.847 -10.9976 -19.8967 -10.9976 2.53052 -71.2228 -19.8967 -71.2228 -5.65247 GPRESSAVG: 46756500 -14.5821 -11.0036 -20.1158 -8.20503 3.77487 -71.0943 -19.2007 -70.6506 -6.33734 TIMING: 46756500 CPU: 49218.3, 0.008408/step Wall: 49218.3, 0.008408/step, 7.57538 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46756500 1839.7628 10305.4092 6933.0036 75.0142 -67502.4914 -957.2531 0.0000 0.0000 22080.0145 -27226.5402 312.0238 -49306.5547 -27040.0331 309.1501 -150.3861 -132.0124 311483.8500 -5.9896 -5.7148 PRESSURE: 46757000 -341.137 273.408 -76.5055 273.408 46.5836 238.447 -76.5055 238.447 32.5282 GPRESSURE: 46757000 -309.062 210.057 66.5426 237.538 22.1264 138.513 -195.778 84.884 50.0798 PRESSAVG: 46757000 -5.51332 -42.5089 -15.344 -42.5089 -42.3745 -29.7613 -15.344 -29.7613 6.35573 GPRESSAVG: 46757000 -4.55981 -40.8226 -16.9704 -43.7772 -44.3655 -27.9399 -16.3779 -27.3545 6.55023 TIMING: 46757000 CPU: 49222.5, 0.00839435/step Wall: 49222.5, 0.00839435/step, 7.56191 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46757000 1796.1276 10303.3046 6789.9447 87.1157 -67657.2127 -787.8301 0.0000 0.0000 21915.4206 -27553.1295 309.6979 -49468.5501 -27382.8830 309.8664 -87.3418 -78.9518 309982.0066 -13.8440 -14.1250 LDB: ============= START OF LOAD BALANCING ============== 49225.6 LDB: ============== END OF LOAD BALANCING =============== 49225.6 LDB: =============== DONE WITH MIGRATION ================ 49225.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49225.9 LDB: Largest compute 3048 load 0.039812 is 13.3% of average load 0.298333 LDB: Average compute 0.010218 is 3.4% of average load 0.298333 LDB: TIME 49225.9 LOAD: AVG 0.298333 MAX 0.318386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49225.9 LOAD: AVG 0.298333 MAX 0.318386 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49225.9 LOAD: AVG 0.298333 MAX 0.314476 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49225.9 LDB: =============== DONE WITH MIGRATION ================ 49225.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46757500 -310.288 -198.514 -263.034 -198.514 -305.656 -42.0698 -263.034 -42.0698 195.302 GPRESSURE: 46757500 -228.498 -250.616 -303.335 -262.271 -274.307 -75.0261 -241.449 -3.36105 124.192 PRESSAVG: 46757500 5.05221 -43.1345 45.3556 -43.1345 -28.369 -3.09696 45.3556 -3.09696 -5.90931 GPRESSAVG: 46757500 6.87734 -40.297 45.724 -42.8778 -28.9633 -5.19822 46.3795 -2.82324 -6.05024 TIMING: 46757500 CPU: 49226.7, 0.00838376/step Wall: 49226.7, 0.00838376/step, 7.5512 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46757500 1889.4734 10144.8326 6794.9964 89.9125 -67660.6267 -562.2252 0.0000 0.0000 22032.1854 -27271.4516 311.3479 -49303.6370 -27097.4556 308.7390 -140.2141 -126.2042 311618.9896 -9.7420 -9.3787 PRESSURE: 46758000 -315.799 -501.619 -166.697 -501.619 -166.35 -30.4949 -166.697 -30.4949 -683.541 GPRESSURE: 46758000 -98.0218 -367.014 -228.623 -302.106 -207.897 5.08927 -197.769 53.7853 -772.288 PRESSAVG: 46758000 -26.6199 -40.3365 52.1607 -40.3365 -38.8931 -20.6559 52.1607 -20.6559 -8.00383 GPRESSAVG: 46758000 -27.1395 -40.8846 50.3911 -42.4298 -39.3302 -18.5035 51.0597 -21.3946 -7.68087 TIMING: 46758000 CPU: 49230.9, 0.00839491/step Wall: 49230.9, 0.00839491/step, 7.56009 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46758000 1848.4690 10376.3687 6827.5270 82.3913 -67671.9808 -740.4623 0.0000 0.0000 21925.7857 -27351.9015 309.8443 -49277.6871 -27179.6915 309.9760 -388.5635 -359.4023 310881.9235 -24.5056 -24.7169 PRESSURE: 46758500 -148.28 167.884 0.391658 167.884 -229.401 -26.288 0.391658 -26.288 -28.285 GPRESSURE: 46758500 -174.133 243.353 59.6541 198.853 -202.355 -22.9062 22.2829 -9.19988 -15.4558 PRESSAVG: 46758500 24.0456 -22.0014 -14.9573 -22.0014 38.5113 18.4885 -14.9573 18.4885 8.75927 GPRESSAVG: 46758500 24.2525 -21.9115 -15.4618 -18.275 36.8119 17.3082 -15.5498 18.0601 8.34681 TIMING: 46758500 CPU: 49235.1, 0.00838149/step Wall: 49235.1, 0.00838148/step, 7.54683 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46758500 1822.7378 10364.6405 6833.8019 79.1962 -67649.6549 -764.8161 0.0000 0.0000 21757.1737 -27556.9208 307.4616 -49314.0945 -27391.9636 309.0143 -135.3222 -130.6482 309437.6898 23.7721 23.1371 LDB: ============= START OF LOAD BALANCING ============== 49239 LDB: ============== END OF LOAD BALANCING =============== 49239 LDB: =============== DONE WITH MIGRATION ================ 49239 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49239.4 LDB: Largest compute 2942 load 0.039013 is 13.1% of average load 0.298849 LDB: Average compute 0.010245 is 3.4% of average load 0.298849 LDB: TIME 49239.4 LOAD: AVG 0.298849 MAX 0.326208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49239.4 LOAD: AVG 0.298849 MAX 0.326208 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49239.4 LOAD: AVG 0.298849 MAX 0.31511 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49239.4 LDB: =============== DONE WITH MIGRATION ================ 49239.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46759000 166.195 194.406 -432.213 194.406 -72.7573 -73.4795 -432.213 -73.4795 601.689 GPRESSURE: 46759000 10.9249 181.79 -354.299 298.985 88.1953 -25.1957 -418.111 -55.2261 656.771 PRESSAVG: 46759000 11.9145 -84.3238 14.3271 -84.3238 51.5711 -25.4495 14.3271 -25.4495 -7.58057 GPRESSAVG: 46759000 10.0689 -83.0648 14.9168 -82.2453 51.462 -24.6474 14.314 -24.0265 -6.84053 TIMING: 46759000 CPU: 49239.3, 0.00843306/step Wall: 49239.3, 0.00843306/step, 7.59209 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46759000 1834.4840 10255.1734 6868.4550 83.0971 -67778.0878 -682.5427 0.0000 0.0000 21902.7168 -27516.7041 309.5184 -49419.4209 -27341.7704 308.6742 231.7091 251.9637 310060.9576 18.6350 18.2301 PRESSURE: 46759500 419.739 -74.3712 103.938 -74.3712 72.1435 366.964 103.938 366.964 473.077 GPRESSURE: 46759500 383.774 66.8623 -0.906405 -137.748 366.821 407.987 94.5638 563.749 272.13 PRESSAVG: 46759500 4.5917 -9.30395 25.6952 -9.30395 -52.2161 -32.6523 25.6952 -32.6523 -45.3562 GPRESSAVG: 46759500 5.31001 -8.70012 25.084 -11.9258 -51.759 -33.5411 26.3777 -29.8129 -46.2425 TIMING: 46759500 CPU: 49243.5, 0.008409/step Wall: 49243.5, 0.008409/step, 7.56927 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46759500 1842.5298 10272.7161 6846.2171 86.2641 -67891.1803 -653.4000 0.0000 0.0000 22098.4950 -27398.3581 312.2850 -49496.8531 -27216.7472 309.4690 321.6533 340.9081 310039.4897 -30.9935 -30.8971 WRITING COORDINATES TO DCD FILE AT STEP 46760000 WRITING COORDINATES TO RESTART FILE AT STEP 46760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46760000 -57.7144 75.7261 88.0383 75.7261 -22.2734 122.629 88.0383 122.629 905.769 GPRESSURE: 46760000 -64.4352 306.957 167.125 59.5884 22.9539 156.04 -14.7701 188.192 964.668 PRESSAVG: 46760000 22.8146 24.3688 38.4975 24.3688 5.81294 -2.04855 38.4975 -2.04855 -1.32515 GPRESSAVG: 46760000 22.0277 22.2665 40.0267 26.9848 4.31661 -2.20672 38.9979 -3.88002 -1.21047 TIMING: 46760000 CPU: 49247.7, 0.00842636/step Wall: 49247.7, 0.00842636/step, 7.58372 hours remaining, 3851.933594 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: 46760000 1925.2643 10225.3707 6817.9992 87.9056 -67706.8658 -629.9049 0.0000 0.0000 22034.2878 -27245.9432 311.3776 -49280.2309 -27077.9502 310.0395 275.2603 307.7290 310280.6085 9.1008 8.3779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46760000 LDB: ============= START OF LOAD BALANCING ============== 49252.5 LDB: ============== END OF LOAD BALANCING =============== 49252.5 LDB: =============== DONE WITH MIGRATION ================ 49252.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49252.8 LDB: Largest compute 1268 load 0.037746 is 12.7% of average load 0.297669 LDB: Average compute 0.010227 is 3.4% of average load 0.297669 LDB: TIME 49252.8 LOAD: AVG 0.297669 MAX 0.329483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49252.8 LOAD: AVG 0.297669 MAX 0.329483 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49252.8 LOAD: AVG 0.297669 MAX 0.313743 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49252.8 LDB: =============== DONE WITH MIGRATION ================ 49252.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46760500 448.044 -294.087 -443.971 -294.087 -61.3901 271.179 -443.971 271.179 420.585 GPRESSURE: 46760500 456.308 -337.382 -406.867 -336.232 16.1003 53.4626 -342.892 267.069 323.391 PRESSAVG: 46760500 14.4691 -27.1021 -25.2425 -27.1021 -27.7392 -38.8182 -25.2425 -38.8182 -25.2576 GPRESSAVG: 46760500 14.8561 -27.2486 -25.2965 -26.0157 -28.2699 -40.4007 -25.4863 -39.8842 -24.8563 TIMING: 46760500 CPU: 49252, 0.00845825/step Wall: 49252, 0.00845825/step, 7.61125 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46760500 1837.1937 10372.3655 6872.4521 75.4571 -67877.8560 -627.1445 0.0000 0.0000 21935.3098 -27412.2222 309.9789 -49347.5320 -27240.5524 309.7634 269.0796 265.2664 309747.1492 -12.8426 -12.7567 PRESSURE: 46761000 141.326 -215.039 219.976 -215.039 146.633 209.743 219.976 209.743 -104.485 GPRESSURE: 46761000 183.416 -241.784 279.993 -30.8192 63.8891 224.253 192.687 550.647 -100.381 PRESSAVG: 46761000 36.989 13.0074 -2.01254 13.0074 -61.7378 67.6782 -2.01254 67.6782 2.05775 GPRESSAVG: 46761000 36.4144 13.0969 -3.07465 13.0586 -59.6013 66.8501 -4.05348 68.0176 1.89848 TIMING: 46761000 CPU: 49256.2, 0.00846225/step Wall: 49256.2, 0.00846225/step, 7.61367 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46761000 1864.7628 10298.1869 6886.2657 80.8702 -67989.2441 -576.2008 0.0000 0.0000 21895.0585 -27540.3009 309.4101 -49435.3594 -27362.2188 309.6151 61.1577 48.9744 310084.4400 -7.5637 -7.0961 PRESSURE: 46761500 26.9544 -14.6626 -400.706 -14.6626 249.847 -75.0593 -400.706 -75.0593 386.865 GPRESSURE: 46761500 139.869 -15.8817 -381.933 160.948 269.868 97.5179 -48.0161 -298.928 358.027 PRESSAVG: 46761500 27.5087 39.161 0.887714 39.161 -17.4995 20.8074 0.887714 20.8074 16.5929 GPRESSAVG: 46761500 27.1411 38.9987 0.846075 36.9888 -17.9079 19.389 -0.829901 20.6784 14.2059 TIMING: 46761500 CPU: 49260.4, 0.00847767/step Wall: 49260.4, 0.00847767/step, 7.62637 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46761500 1878.6517 10229.3950 6834.8686 77.0759 -67745.2148 -615.2362 0.0000 0.0000 21957.4977 -27382.9620 310.2925 -49340.4598 -27219.5486 308.9084 221.2224 255.9215 310518.7865 8.8673 7.8131 LDB: ============= START OF LOAD BALANCING ============== 49266 LDB: ============== END OF LOAD BALANCING =============== 49266 LDB: =============== DONE WITH MIGRATION ================ 49266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49266.4 LDB: Largest compute 144 load 0.038975 is 13.1% of average load 0.297872 LDB: Average compute 0.010259 is 3.4% of average load 0.297872 LDB: TIME 49266.4 LOAD: AVG 0.297872 MAX 0.322944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49266.4 LOAD: AVG 0.297872 MAX 0.322944 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49266.4 LOAD: AVG 0.297872 MAX 0.31412 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49266.4 LDB: =============== DONE WITH MIGRATION ================ 49266.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46762000 334.868 -338.593 109.926 -338.593 -217.737 131.169 109.926 131.169 374.604 GPRESSURE: 46762000 364.279 -245.912 89.0095 -126.763 -205.859 101.418 120.979 305.015 337.871 PRESSAVG: 46762000 -98.8215 -37.6346 -8.17291 -37.6346 104.951 22.8704 -8.17291 22.8704 -34.2001 GPRESSAVG: 46762000 -100.398 -36.9448 -8.26531 -38.5854 104.406 25.2804 -8.8598 20.7975 -33.3655 TIMING: 46762000 CPU: 49264.7, 0.00846622/step Wall: 49264.7, 0.0084662/step, 7.61488 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46762000 1918.6339 10306.1841 6857.1606 86.5866 -67725.7955 -645.6085 0.0000 0.0000 21891.6839 -27311.1550 309.3624 -49202.8388 -27133.2069 309.4338 163.9117 165.4302 310528.3170 -9.3567 -9.7856 PRESSURE: 46762500 -108.442 81.8412 -195.063 81.8412 -191.777 -126.039 -195.063 -126.039 111.211 GPRESSURE: 46762500 -159.118 15.7105 -164.789 43.2003 -96.7052 -207.516 -142.019 -48.1864 39.7469 PRESSAVG: 46762500 -25.9949 32.3087 -19.702 32.3087 6.03046 41.9853 -19.702 41.9853 39.3158 GPRESSAVG: 46762500 -26.2069 28.8748 -20.221 33.1811 6.05847 40.9589 -18.406 42.7384 37.9268 TIMING: 46762500 CPU: 49268.9, 0.00841094/step Wall: 49268.9, 0.00841096/step, 7.56402 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46762500 1883.0335 10431.3421 6876.7017 72.1387 -67637.1324 -621.9535 0.0000 0.0000 21962.5443 -27033.3257 310.3638 -48995.8700 -26865.7125 311.5142 -63.0023 -72.0255 311339.4122 6.4505 5.9261 PRESSURE: 46763000 8.09067 -138.816 -39.2745 -138.816 -434.564 133.285 -39.2745 133.285 -744.31 GPRESSURE: 46763000 25.5026 -135.481 42.909 -195.641 -476.918 242.359 -181.674 230.165 -680.228 PRESSAVG: 46763000 40.8115 7.96918 -27.8864 7.96918 9.77525 23.6518 -27.8864 23.6518 -11.4957 GPRESSAVG: 46763000 41.1044 6.41748 -28.1079 6.02504 7.47927 24.8276 -27.3256 23.9257 -11.374 TIMING: 46763000 CPU: 49273.1, 0.00840581/step Wall: 49273.1, 0.00840581/step, 7.55822 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46763000 1847.0800 10329.7191 6813.0804 77.4466 -67792.1645 -647.2034 0.0000 0.0000 22085.2991 -27286.7427 312.0985 -49372.0418 -27110.8475 310.2757 -390.2612 -377.2147 309437.4058 13.0304 12.4032 PRESSURE: 46763500 -63.8227 -187.365 14.9935 -187.365 -402.822 -1.73916 14.9935 -1.73916 111.377 GPRESSURE: 46763500 -204.43 -271.057 31.1471 -242.15 -312.463 214.882 241.929 62.6572 214.698 PRESSAVG: 46763500 13.1516 0.140574 -40.3695 0.140574 26.7438 11.6204 -40.3695 11.6204 3.04278 GPRESSAVG: 46763500 12.9982 1.82969 -42.3971 -1.65021 27.9205 9.6871 -40.3812 11.9841 1.97668 TIMING: 46763500 CPU: 49277.3, 0.0084819/step Wall: 49277.3, 0.00848191/step, 7.62547 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46763500 1850.1927 10336.1394 6877.8780 83.3534 -67728.7435 -721.3609 0.0000 0.0000 21908.8101 -27393.7308 309.6045 -49302.5408 -27218.4434 309.9203 -118.4224 -100.7317 309645.9767 14.3127 14.2985 LDB: ============= START OF LOAD BALANCING ============== 49279.5 LDB: ============== END OF LOAD BALANCING =============== 49279.5 LDB: =============== DONE WITH MIGRATION ================ 49279.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49279.9 LDB: Largest compute 754 load 0.039248 is 13.1% of average load 0.298807 LDB: Average compute 0.010294 is 3.4% of average load 0.298807 LDB: TIME 49279.9 LOAD: AVG 0.298807 MAX 0.330146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49279.9 LOAD: AVG 0.298807 MAX 0.330146 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49279.9 LOAD: AVG 0.298807 MAX 0.31516 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49279.9 LDB: =============== DONE WITH MIGRATION ================ 49279.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46764000 -2.79005 -83.7797 -147.033 -83.7797 -137.099 -269.007 -147.033 -269.007 34.3873 GPRESSURE: 46764000 32.1308 -292.664 -65.845 -243.109 -45.9772 -301.496 -230.601 -273.969 -3.92164 PRESSAVG: 46764000 -31.4906 -57.9686 -20.8102 -57.9686 1.20788 54.5989 -20.8102 54.5989 1.61747 GPRESSAVG: 46764000 -28.4682 -59.3442 -22.0567 -57.9772 0.44959 56.8085 -20.3816 54.6803 0.911698 TIMING: 46764000 CPU: 49281.5, 0.00840999/step Wall: 49281.5, 0.00840999/step, 7.55965 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46764000 1884.6915 10194.4062 6848.6291 82.1896 -67808.7390 -693.7003 0.0000 0.0000 21998.6062 -27493.9166 310.8734 -49492.5228 -27312.9135 310.4163 -35.1671 -5.9227 310464.5299 -9.5551 -9.0356 PRESSURE: 46764500 121.934 -55.2044 -770.217 -55.2044 60.5618 52.5328 -770.217 52.5328 383.973 GPRESSURE: 46764500 176.198 29.0453 -854.368 11.1615 199.536 246.805 -476.374 -175.592 227.465 PRESSAVG: 46764500 -35.6348 -47.2889 -37.532 -47.2889 13.3818 44.0203 -37.532 44.0203 13.1116 GPRESSAVG: 46764500 -36.1224 -48.8116 -33.7712 -45.9869 14.4683 42.8946 -37.8423 41.9982 13.6873 TIMING: 46764500 CPU: 49285.7, 0.00839782/step Wall: 49285.7, 0.00839782/step, 7.54754 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46764500 1879.4690 10368.4779 6822.4285 77.9131 -67931.6286 -603.0507 0.0000 0.0000 21910.1644 -27476.2265 309.6236 -49386.3909 -27304.2530 309.6081 188.8228 201.0664 309618.7147 -3.0471 -2.6556 WRITING COORDINATES TO DCD FILE AT STEP 46765000 WRITING COORDINATES TO RESTART FILE AT STEP 46765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46765000 -42.1489 -3.05195 246.429 -3.05195 -837.041 -317.628 246.429 -317.628 -295.849 GPRESSURE: 46765000 41.7581 131.66 281.875 61.2065 -749.753 -144.241 459.535 -397.421 -409.648 PRESSAVG: 46765000 -18.778 -38.5628 21.3692 -38.5628 48.9112 4.88555 21.3692 4.88555 -27.6198 GPRESSAVG: 46765000 -18.3574 -36.0245 22.1563 -40.2817 49.5476 6.50229 20.5391 7.04195 -28.8193 TIMING: 46765000 CPU: 49289.9, 0.00845101/step Wall: 49289.9, 0.00845101/step, 7.59417 hours remaining, 3851.933594 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: 46765000 1886.4068 10365.3003 6811.4421 89.9035 -68027.3821 -641.5612 0.0000 0.0000 22039.9415 -27475.9491 311.4575 -49515.8906 -27301.8168 308.6565 -391.6796 -372.5476 310117.6529 0.8378 0.7903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46765000 LDB: ============= START OF LOAD BALANCING ============== 49293 LDB: ============== END OF LOAD BALANCING =============== 49293 LDB: =============== DONE WITH MIGRATION ================ 49293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49293.4 LDB: Largest compute 754 load 0.041000 is 13.8% of average load 0.298060 LDB: Average compute 0.010247 is 3.4% of average load 0.298060 LDB: TIME 49293.4 LOAD: AVG 0.29806 MAX 0.322541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49293.4 LOAD: AVG 0.29806 MAX 0.322541 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49293.4 LOAD: AVG 0.29806 MAX 0.313705 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49293.4 LDB: =============== DONE WITH MIGRATION ================ 49293.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46765500 -170.65 -236.434 26.5122 -236.434 159.022 207.889 26.5122 207.889 -181.513 GPRESSURE: 46765500 -123.02 -149.774 82.5664 -75.7212 182.077 169.136 -26.4948 198.527 -137.286 PRESSAVG: 46765500 59.9398 27.6539 70.5887 27.6539 10.4678 -2.76684 70.5887 -2.76684 21.9025 GPRESSAVG: 46765500 59.1037 28.0706 70.7661 25.4321 10.8028 -2.15108 69.4309 -3.19971 22.9689 TIMING: 46765500 CPU: 49294.2, 0.00842033/step Wall: 49294.2, 0.00842033/step, 7.56543 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46765500 1901.3738 10253.1777 6839.5727 72.6881 -67913.5744 -571.7858 0.0000 0.0000 21987.7259 -27430.8221 310.7197 -49418.5480 -27266.7792 309.4638 -64.3802 -26.0761 309862.7132 30.7700 30.9585 PRESSURE: 46766000 755.605 213.095 160.716 213.095 153.235 -185.927 160.716 -185.927 127.009 GPRESSURE: 46766000 701.917 9.12186 129.291 186.001 77.564 -234.99 201.284 -201.181 283.875 PRESSAVG: 46766000 -3.72096 19.0213 39.6305 19.0213 -31.7126 -14.1745 39.6305 -14.1745 22.4108 GPRESSAVG: 46766000 -3.18769 19.9697 39.8444 19.2721 -30.0102 -14.872 41.1623 -11.8764 23.242 TIMING: 46766000 CPU: 49298.3, 0.00838271/step Wall: 49298.3, 0.00838271/step, 7.53046 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46766000 1760.2962 10278.7538 6820.5559 87.2966 -67605.8903 -745.0394 0.0000 0.0000 22034.6751 -27369.3522 311.3831 -49404.0273 -27191.2519 309.8027 345.2833 354.4518 311915.1426 -4.3409 -3.3186 PRESSURE: 46766500 248.741 13.6708 20.3498 13.6708 -713.408 -103.343 20.3498 -103.343 283.786 GPRESSURE: 46766500 177.48 31.6889 4.23589 -20.3619 -535.414 -59.5347 49.078 -136.152 199.631 PRESSAVG: 46766500 47.913 16.1004 -12.5246 16.1004 -35.9206 -18.9195 -12.5246 -18.9195 -6.76022 GPRESSAVG: 46766500 48.146 16.5362 -11.2215 16.7313 -35.592 -16.9122 -13.1834 -19.062 -8.07279 TIMING: 46766500 CPU: 49302.5, 0.00832422/step Wall: 49302.5, 0.00832422/step, 7.47676 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46766500 1849.7755 10324.8353 6815.8843 84.0594 -67571.4626 -641.2237 0.0000 0.0000 22272.6804 -26865.4514 314.7465 -49138.1318 -26695.4936 311.4053 -60.2939 -52.7677 312004.8042 1.7441 1.4937 LDB: ============= START OF LOAD BALANCING ============== 49306.4 LDB: ============== END OF LOAD BALANCING =============== 49306.4 LDB: =============== DONE WITH MIGRATION ================ 49306.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49306.7 LDB: Largest compute 3190 load 0.041019 is 13.8% of average load 0.296585 LDB: Average compute 0.010175 is 3.4% of average load 0.296585 LDB: TIME 49306.7 LOAD: AVG 0.296585 MAX 0.319151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49306.7 LOAD: AVG 0.296585 MAX 0.319151 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49306.7 LOAD: AVG 0.296585 MAX 0.312364 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49306.7 LDB: =============== DONE WITH MIGRATION ================ 49306.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46767000 -153.927 38.9077 68.4289 38.9077 -41.901 38.4178 68.4289 38.4178 771.484 GPRESSURE: 46767000 -95.4646 119.913 52.6519 -81.5604 25.7985 -44.9318 46.3322 81.9887 676.876 PRESSAVG: 46767000 57.338 11.7733 9.24162 11.7733 -21.9856 49.9875 9.24162 49.9875 -7.71471 GPRESSAVG: 46767000 56.1949 12.077 10.3735 12.1056 -21.9357 47.9027 11.5373 48.223 -6.65089 TIMING: 46767000 CPU: 49306.7, 0.00834426/step Wall: 49306.7, 0.00834426/step, 7.49361 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46767000 1825.8092 10321.6280 6895.3593 89.0351 -67407.5162 -805.3274 0.0000 0.0000 22037.3644 -27043.6475 311.4211 -49081.0120 -26877.1907 311.4289 191.8853 202.4032 311572.7786 9.2126 9.2028 PRESSURE: 46767500 -171.756 47.7092 6.96983 47.7092 22.6587 -264.873 6.96983 -264.873 -109.639 GPRESSURE: 46767500 -95.9519 61.9348 -28.6468 236.612 -21.9224 -367.499 79.6085 -231.901 -98.5452 PRESSAVG: 46767500 78.9342 0.790445 18.058 0.790445 -13.5358 26.6888 18.058 26.6888 -1.85243 GPRESSAVG: 46767500 78.8252 -1.78328 19.0726 3.18314 -14.3288 28.0756 19.2241 26.7238 -1.32615 TIMING: 46767500 CPU: 49310.9, 0.00841343/step Wall: 49310.9, 0.00841343/step, 7.55456 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46767500 1893.4637 10318.1297 6850.1952 80.9171 -67643.0211 -796.2387 0.0000 0.0000 22083.2874 -27213.2667 312.0701 -49296.5541 -27030.8182 311.0937 -86.2452 -72.1398 310246.0758 21.1820 21.0568 PRESSURE: 46768000 52.9853 14.5649 -334.767 14.5649 204.263 -14.9164 -334.767 -14.9164 -250.896 GPRESSURE: 46768000 166.584 30.2885 -274.99 -19.3339 141.212 -83.5306 -223.303 -2.8248 -236.665 PRESSAVG: 46768000 41.7168 38.4215 -11.1799 38.4215 34.0179 -26.7084 -11.1799 -26.7084 4.91302 GPRESSAVG: 46768000 42.4135 41.2392 -9.02381 38.5448 33.5597 -25.2544 -10.9297 -26.6287 4.97529 TIMING: 46768000 CPU: 49315.1, 0.00838739/step Wall: 49315.1, 0.00838739/step, 7.53002 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46768000 1857.0308 10331.7572 6810.2537 86.7085 -67743.4456 -690.0221 0.0000 0.0000 21886.4866 -27461.2309 309.2890 -49347.7175 -27294.0895 309.8660 2.1174 23.7105 309394.2806 26.8826 26.9828 LDB: ============= START OF LOAD BALANCING ============== 49319.8 LDB: ============== END OF LOAD BALANCING =============== 49319.8 LDB: =============== DONE WITH MIGRATION ================ 49319.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49320.2 LDB: Largest compute 754 load 0.042446 is 14.3% of average load 0.296672 LDB: Average compute 0.010222 is 3.4% of average load 0.296672 LDB: TIME 49320.2 LOAD: AVG 0.296672 MAX 0.320452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49320.2 LOAD: AVG 0.296672 MAX 0.320452 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49320.2 LOAD: AVG 0.296672 MAX 0.312866 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49320.2 LDB: =============== DONE WITH MIGRATION ================ 49320.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46768500 259.604 147.795 -170.149 147.795 255.105 80.9993 -170.149 80.9993 68.2416 GPRESSURE: 46768500 286.951 26.8717 -280.227 209.442 203.178 101.423 -24.5405 -65.7193 78.1574 PRESSAVG: 46768500 -13.5878 -17.2832 -18.7701 -17.2832 -31.0808 -27.9194 -18.7701 -27.9194 -8.67116 GPRESSAVG: 46768500 -14.947 -19.6965 -18.4424 -17.4774 -32.9434 -27.0495 -16.617 -29.6645 -6.93644 TIMING: 46768500 CPU: 49319.3, 0.00839784/step Wall: 49319.3, 0.00839783/step, 7.53822 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46768500 1831.0752 10292.0678 6805.6817 81.9763 -67504.4604 -705.2434 0.0000 0.0000 21907.6535 -27291.2492 309.5881 -49198.9027 -27118.9330 309.7580 194.3170 189.4289 311029.1192 -17.7799 -18.2756 PRESSURE: 46769000 -71.1761 -38.7443 -301.916 -38.7443 -160.653 12.5505 -301.916 12.5505 -511.65 GPRESSURE: 46769000 138.787 -157.961 -342.041 120.669 -232.89 58.2439 -309.366 75.8792 -603.703 PRESSAVG: 46769000 -39.4057 -23.5343 -53.929 -23.5343 27.3235 0.966196 -53.929 0.966196 7.43444 GPRESSAVG: 46769000 -38.8571 -22.5042 -53.4534 -24.4541 26.9375 1.03704 -58.3448 1.79416 5.52176 TIMING: 46769000 CPU: 49323.5, 0.0084017/step Wall: 49323.5, 0.0084017/step, 7.54053 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46769000 1872.9675 10348.0312 6810.8827 81.4806 -67435.3947 -828.1877 0.0000 0.0000 21894.5734 -27255.6471 309.4033 -49150.2204 -27077.1431 310.4612 -247.8264 -232.6017 310865.8482 -1.5493 -2.1326 PRESSURE: 46769500 135.188 -167.49 -55.1515 -167.49 -143.598 136.444 -55.1515 136.444 540.116 GPRESSURE: 46769500 67.9295 122.618 -135.281 -342.046 -28.8289 101.956 -41.0391 78.3157 478.533 PRESSAVG: 46769500 -10.8004 -47.5059 -11.2283 -47.5059 6.00337 19.3163 -11.2283 19.3163 18.4635 GPRESSAVG: 46769500 -12.3971 -49.812 -13.4968 -45.4297 5.40115 18.6367 -10.7324 18.268 18.1417 TIMING: 46769500 CPU: 49327.7, 0.00837738/step Wall: 49327.7, 0.00837739/step, 7.51754 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46769500 1819.7463 10279.4050 6767.1922 77.2012 -67672.3637 -536.6388 0.0000 0.0000 21946.0498 -27319.4079 310.1307 -49265.4577 -27143.3445 310.7950 177.2353 172.5446 311320.1507 4.5555 3.7153 LDB: ============= START OF LOAD BALANCING ============== 49333.2 LDB: ============== END OF LOAD BALANCING =============== 49333.2 LDB: =============== DONE WITH MIGRATION ================ 49333.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49333.6 LDB: Largest compute 454 load 0.039454 is 13.2% of average load 0.297847 LDB: Average compute 0.010211 is 3.4% of average load 0.297847 LDB: TIME 49333.6 LOAD: AVG 0.297847 MAX 0.321178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49333.6 LOAD: AVG 0.297847 MAX 0.321178 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49333.6 LOAD: AVG 0.297847 MAX 0.313655 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49333.6 LDB: =============== DONE WITH MIGRATION ================ 49333.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46770000 WRITING COORDINATES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46770000 -357.866 -340.488 -160.84 -340.488 344.458 256.903 -160.84 256.903 -356.008 GPRESSURE: 46770000 -303.746 -153.374 -41.5927 -304.821 257.101 387.189 -71.1123 268.775 -325.142 PRESSAVG: 46770000 -44.6386 -14.3607 -5.98161 -14.3607 11.775 4.09164 -5.98161 4.09164 -24.4093 GPRESSAVG: 46770000 -44.4709 -14.1776 -5.38589 -17.9022 12.2439 4.76426 -4.785 6.44346 -24.6699 TIMING: 46770000 CPU: 49331.9, 0.00839932/step Wall: 49331.9, 0.00839932/step, 7.53605 hours remaining, 3851.933594 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: 46770000 1909.8715 10277.3000 6801.6409 89.9005 -67733.2087 -752.5515 0.0000 0.0000 21964.3043 -27442.7430 310.3887 -49407.0473 -27277.1862 309.8550 -123.1385 -123.9289 310902.7688 -19.0910 -18.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46770000 PRESSURE: 46770500 689.768 -63.2817 199.627 -63.2817 -24.2367 -365.352 199.627 -365.352 299.942 GPRESSURE: 46770500 643.882 -104.823 222.547 -208.365 -105.559 -359.656 160.895 -242.989 446.655 PRESSAVG: 46770500 9.58528 -63.0451 -1.75952 -63.0451 -40.8098 9.73284 -1.75952 9.73284 9.60605 GPRESSAVG: 46770500 9.44683 -65.1539 0.554209 -62.8049 -42.1809 10.6441 -3.10197 10.7719 8.1888 TIMING: 46770500 CPU: 49336.1, 0.00841374/step Wall: 49336.1, 0.00841374/step, 7.54782 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46770500 1811.7663 10297.2608 6851.2252 77.3738 -67841.6700 -434.2533 0.0000 0.0000 21937.4855 -27300.8117 310.0097 -49238.2972 -27127.1904 310.3045 321.8244 328.3264 310489.9290 -7.2061 -8.1818 PRESSURE: 46771000 578.191 -342.217 57.1733 -342.217 -165.761 140.458 57.1733 140.458 190.027 GPRESSURE: 46771000 541.436 -476.546 66.7184 -424.527 -124.663 234.192 -72.5626 119.804 245.703 PRESSAVG: 46771000 11.7715 -90.5889 0.585126 -90.5889 -45.0701 -79.4314 0.585126 -79.4314 -6.98646 GPRESSAVG: 46771000 12.2363 -90.15 -0.215251 -87.7347 -44.9716 -79.7525 2.51577 -77.9903 -6.53149 TIMING: 46771000 CPU: 49340.3, 0.00837736/step Wall: 49340.3, 0.00837736/step, 7.51403 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46771000 1875.2737 10402.6025 6811.9315 88.0255 -67891.3830 -556.1463 0.0000 0.0000 22145.6113 -27124.0848 312.9508 -49269.6961 -26953.9302 311.0464 200.8190 220.8252 310832.6553 -13.4283 -13.0889 PRESSURE: 46771500 -84.2213 4.21755 -57.176 4.21755 -662.273 -61.6603 -57.176 -61.6603 -260.494 GPRESSURE: 46771500 -153.495 -94.5858 -64.8678 -8.9409 -438.145 -58.0856 -127.064 -190.664 -370.271 PRESSAVG: 46771500 -32.6066 -56.9227 13.7428 -56.9227 22.86 8.41597 13.7428 8.41597 43.7318 GPRESSAVG: 46771500 -34.4657 -55.5391 14.3303 -58.1415 20.7547 8.32936 12.5953 9.35147 44.88 TIMING: 46771500 CPU: 49344.5, 0.00841672/step Wall: 49344.5, 0.00841672/step, 7.54816 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46771500 1874.2128 10223.1756 6837.5044 84.3794 -67529.0337 -597.5126 0.0000 0.0000 22045.0725 -27062.2016 311.5301 -49107.2741 -26879.9135 311.8085 -335.6627 -320.6368 310877.6580 11.3284 10.3896 LDB: ============= START OF LOAD BALANCING ============== 49346.7 LDB: ============== END OF LOAD BALANCING =============== 49346.7 LDB: =============== DONE WITH MIGRATION ================ 49346.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49347 LDB: Largest compute 131 load 0.038998 is 13.1% of average load 0.297348 LDB: Average compute 0.010237 is 3.4% of average load 0.297348 LDB: TIME 49347 LOAD: AVG 0.297348 MAX 0.324979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49347 LOAD: AVG 0.297348 MAX 0.324979 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49347 LOAD: AVG 0.297348 MAX 0.313619 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49347.1 LDB: =============== DONE WITH MIGRATION ================ 49347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46772000 -198.244 -130.649 -186.718 -130.649 -439.54 -182.698 -186.718 -182.698 235.76 GPRESSURE: 46772000 -193.155 -150.635 -218.724 -292.115 -281.857 -168.286 -194.279 -194.701 62.986 PRESSAVG: 46772000 36.225 -60.1476 0.425983 -60.1476 5.94782 -9.18616 0.425983 -9.18616 -8.1714 GPRESSAVG: 46772000 34.6147 -59.6445 -0.375746 -61.0619 5.57271 -7.09365 1.57441 -8.79883 -6.53601 TIMING: 46772000 CPU: 49348.7, 0.0084231/step Wall: 49348.7, 0.0084231/step, 7.55271 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46772000 1875.1733 10361.9208 6772.9930 87.3817 -67813.7209 -600.2615 0.0000 0.0000 22084.2974 -27232.2161 312.0844 -49316.5135 -27053.8120 311.6604 -134.0081 -137.3422 309812.5014 11.3338 11.2171 PRESSURE: 46772500 366.192 -192.145 -335.874 -192.145 192.998 -198.923 -335.874 -198.923 -106.492 GPRESSURE: 46772500 410.045 -172.769 -460.957 -257.732 193.931 -303.672 -146.644 -229.965 -76.6305 PRESSAVG: 46772500 6.19162 -58.3365 15.7795 -58.3365 32.1022 38.4242 15.7795 38.4242 25.809 GPRESSAVG: 46772500 6.2987 -58.833 16.5878 -57.6825 32.0491 35.8547 13.393 39.6946 26.3045 TIMING: 46772500 CPU: 49352.9, 0.00841375/step Wall: 49352.9, 0.00841375/step, 7.54316 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46772500 1861.3009 10338.0037 6815.5878 78.4439 -67992.9347 -531.7505 0.0000 0.0000 21839.1833 -27592.1655 308.6205 -49431.3488 -27432.9776 310.8493 150.8995 175.7819 309834.0570 21.3676 21.5507 PRESSURE: 46773000 -326.767 68.3241 13.8721 68.3241 281.859 -191.3 13.8721 -191.3 -407.203 GPRESSURE: 46773000 -330.801 -59.1774 -31.1144 245.838 296.943 -375.326 -82.2767 -259.463 -325.094 PRESSAVG: 46773000 -30.5257 -40.2142 51.5578 -40.2142 51.2468 -104.261 51.5578 -104.261 36.4694 GPRESSAVG: 46773000 -31.4822 -37.3419 51.2406 -39.854 51.4681 -104.587 51.6167 -105.843 35.3631 TIMING: 46773000 CPU: 49357.1, 0.00840383/step Wall: 49357.1, 0.00840383/step, 7.5331 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46773000 1875.0199 10435.5273 6843.9152 85.3145 -67963.5518 -588.6022 0.0000 0.0000 21822.8699 -27489.5072 308.3900 -49312.3771 -27316.2434 309.5368 -150.7035 -119.6508 309722.7349 19.0635 18.4497 LDB: ============= START OF LOAD BALANCING ============== 49360.2 LDB: ============== END OF LOAD BALANCING =============== 49360.2 LDB: =============== DONE WITH MIGRATION ================ 49360.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49360.5 LDB: Largest compute 754 load 0.043295 is 14.5% of average load 0.298878 LDB: Average compute 0.010262 is 3.4% of average load 0.298878 LDB: TIME 49360.5 LOAD: AVG 0.298878 MAX 0.320999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49360.5 LOAD: AVG 0.298878 MAX 0.320999 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49360.5 LOAD: AVG 0.298878 MAX 0.315231 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49360.5 LDB: =============== DONE WITH MIGRATION ================ 49360.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46773500 84.5104 -615.883 91.143 -615.883 -560.232 -386.054 91.143 -386.054 -108.131 GPRESSURE: 46773500 164.34 -500.921 122.623 -587.187 -472.099 -460.405 150.722 -312.522 -144.892 PRESSAVG: 46773500 -25.2452 -21.4961 39.8336 -21.4961 49.7349 -77.7101 39.8336 -77.7101 2.06641 GPRESSAVG: 46773500 -25.065 -22.49 40.1786 -21.2314 51.9157 -77.205 40.3256 -75.2306 3.1915 TIMING: 46773500 CPU: 49361.3, 0.00841528/step Wall: 49361.3, 0.00841528/step, 7.5422 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46773500 1908.6569 10339.1215 6847.0713 92.7757 -67836.3426 -565.0184 0.0000 0.0000 21851.7959 -27361.9397 308.7988 -49213.7356 -27195.6545 309.7933 -194.6177 -150.8838 310160.0652 8.8520 10.0140 PRESSURE: 46774000 -141.068 152.754 -470.311 152.754 -344.322 80.5099 -470.311 80.5099 -774.229 GPRESSURE: 46774000 -239.2 29.7059 -495.553 87.1574 -243.154 5.93685 -437.033 224.603 -776.498 PRESSAVG: 46774000 31.5476 -9.09062 41.6677 -9.09062 -33.4054 15.1244 41.6677 15.1244 -13.6971 GPRESSAVG: 46774000 30.3521 -10.5699 40.5353 -10.3869 -31.9907 11.7181 40.2893 15.9161 -13.8659 TIMING: 46774000 CPU: 49365.5, 0.00839241/step Wall: 49365.5, 0.00839241/step, 7.52053 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46774000 1883.2559 10268.9090 6882.7312 83.7553 -67978.4917 -557.5718 0.0000 0.0000 21807.2799 -27610.1322 308.1697 -49417.4121 -27436.9583 309.2717 -419.8730 -419.6173 311242.2647 -5.1850 -5.1681 PRESSURE: 46774500 -563.553 -360.486 -62.3805 -360.486 -191.445 -185.042 -62.3805 -185.042 220.117 GPRESSURE: 46774500 -662.281 -169.641 25.0667 -358.113 43.946 -78.2615 -166.83 -178.042 132.135 PRESSAVG: 46774500 38.594 -21.8325 -14.6658 -21.8325 -34.2459 -32.7999 -14.6658 -32.7999 30.3363 GPRESSAVG: 46774500 39.9785 -21.3618 -16.2695 -23.2852 -32.6326 -33.5974 -14.1537 -34.2684 28.3518 TIMING: 46774500 CPU: 49369.7, 0.00835038/step Wall: 49369.7, 0.00835038/step, 7.48171 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46774500 1905.4989 10392.0267 6810.1756 81.7459 -67552.2278 -906.6274 0.0000 0.0000 21713.4474 -27555.9608 306.8437 -49269.4082 -27395.4661 308.5208 -178.2936 -162.0667 309122.6031 11.5615 11.8992 LDB: ============= START OF LOAD BALANCING ============== 49373.6 LDB: ============== END OF LOAD BALANCING =============== 49373.6 LDB: =============== DONE WITH MIGRATION ================ 49373.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49373.9 LDB: Largest compute 103 load 0.040587 is 13.6% of average load 0.298875 LDB: Average compute 0.010288 is 3.4% of average load 0.298875 LDB: TIME 49373.9 LOAD: AVG 0.298875 MAX 0.325552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49373.9 LOAD: AVG 0.298875 MAX 0.325552 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49373.9 LOAD: AVG 0.298875 MAX 0.314533 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49373.9 LDB: =============== DONE WITH MIGRATION ================ 49373.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46775000 WRITING COORDINATES TO RESTART FILE AT STEP 46775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46775000 -341.966 594.373 -164.752 594.373 -460.474 -407.358 -164.752 -407.358 -5.72073 GPRESSURE: 46775000 -284.938 457.493 -20.8135 570.094 -342.177 -359.231 -23.7723 -375.731 -121.85 PRESSAVG: 46775000 -49.3031 -36.5379 36.4954 -36.5379 76.6621 -34.4815 36.4954 -34.4815 -8.47278 GPRESSAVG: 46775000 -51.1354 -34.8304 36.5155 -36.7452 76.4326 -35.0811 36.5581 -35.0387 -8.5121 TIMING: 46775000 CPU: 49373.9, 0.00840431/step Wall: 49373.9, 0.00840431/step, 7.52886 hours remaining, 3851.933594 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: 46775000 1851.9605 10334.8454 6824.1213 76.4242 -67751.1911 -721.4223 0.0000 0.0000 21838.0194 -27547.2427 308.6041 -49385.2621 -27369.0857 309.5959 -269.3868 -249.6551 309905.3069 6.2954 5.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46775000 WRITING VELOCITIES TO RESTART FILE AT STEP 46775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46775500 -224.415 -230.893 -333.518 -230.893 -32.36 335.925 -333.518 335.925 187.119 GPRESSURE: 46775500 -174.905 -281.771 -296.924 -79.1901 72.7708 505.787 -403.846 226.456 69.1831 PRESSAVG: 46775500 -50.5563 -27.4683 5.22939 -27.4683 92.2203 14.9559 5.22939 14.9559 -27.5192 GPRESSAVG: 46775500 -51.6609 -27.8501 5.70665 -27.1901 91.376 13.3883 4.81776 14.6304 -25.2078 TIMING: 46775500 CPU: 49378.1, 0.0084055/step Wall: 49378.1, 0.0084055/step, 7.52876 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46775500 1884.2829 10327.2634 6800.3540 88.1265 -67715.6558 -636.2181 0.0000 0.0000 21806.7974 -27445.0497 308.1629 -49251.8470 -27281.1484 309.4397 -23.2185 -10.9838 310863.9228 4.7149 4.8357 PRESSURE: 46776000 -76.0556 -97.0025 452.008 -97.0025 -405.692 286.262 452.008 286.262 -548.305 GPRESSURE: 46776000 -34.864 -228.915 244.595 -67.8845 -265.64 153.481 384.354 -91.8838 -674.274 PRESSAVG: 46776000 -71.8226 -17.3223 12.7347 -17.3223 53.7092 -70.4745 12.7347 -70.4745 -11.888 GPRESSAVG: 46776000 -72.3803 -15.0233 12.1643 -18.3931 55.0625 -70.6765 13.1553 -72.1953 -12.2271 TIMING: 46776000 CPU: 49382.3, 0.00837893/step Wall: 49382.3, 0.00837893/step, 7.5038 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46776000 1888.0982 10326.3356 6832.5037 85.2659 -67714.1101 -739.1358 0.0000 0.0000 21903.8556 -27417.1869 309.5344 -49321.0425 -27249.2257 309.7299 -343.3509 -324.9260 310131.3103 -10.0005 -9.8483 LDB: ============= START OF LOAD BALANCING ============== 49387 LDB: ============== END OF LOAD BALANCING =============== 49387 LDB: =============== DONE WITH MIGRATION ================ 49387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49387.4 LDB: Largest compute 952 load 0.039551 is 13.3% of average load 0.297946 LDB: Average compute 0.010239 is 3.4% of average load 0.297946 LDB: TIME 49387.4 LOAD: AVG 0.297946 MAX 0.322969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49387.4 LOAD: AVG 0.297946 MAX 0.322969 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49387.4 LOAD: AVG 0.297946 MAX 0.313951 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49387.4 LDB: =============== DONE WITH MIGRATION ================ 49387.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46776500 -524.591 22.0076 77.4592 22.0076 -323.242 588.988 77.4592 588.988 -376.506 GPRESSURE: 46776500 -404.461 183.914 80.8278 -214.352 -312.629 478.888 -98.2018 439.907 -418.241 PRESSAVG: 46776500 -14.1474 24.9479 2.97683 24.9479 77.3088 -58.4018 2.97683 -58.4018 39.9552 GPRESSAVG: 46776500 -12.8046 24.4844 4.13261 25.8761 76.48 -60.7671 5.03896 -54.6914 37.947 TIMING: 46776500 CPU: 49386.5, 0.00841893/step Wall: 49386.5, 0.00841893/step, 7.53845 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46776500 1881.6818 10435.7750 6898.0390 83.1710 -67635.1220 -652.5425 0.0000 0.0000 21834.3280 -27154.6698 308.5519 -48988.9977 -26988.2251 310.0054 -408.1129 -378.4435 310935.8189 34.3722 33.8741 PRESSURE: 46777000 -188.975 -351.984 -10.3737 -351.984 -0.432278 87.0893 -10.3737 87.0893 -852.098 GPRESSURE: 46777000 -194.372 -235.895 -41.0511 -190.008 -75.9122 133.977 132.271 107.185 -727.689 PRESSAVG: 46777000 27.8376 -21.9193 -12.1567 -21.9193 4.9906 74.1738 -12.1567 74.1738 17.0862 GPRESSAVG: 46777000 27.4132 -21.1664 -12.9724 -22.1508 4.31365 73.8292 -15.2078 74.7129 17.5514 TIMING: 46777000 CPU: 49390.7, 0.00840381/step Wall: 49390.7, 0.00840381/step, 7.52375 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46777000 1933.4927 10421.2861 6859.0775 92.8781 -67497.4694 -795.0926 0.0000 0.0000 22090.7779 -26895.0497 312.1759 -48985.8276 -26728.2305 310.4775 -347.1684 -332.6579 311381.0719 16.6381 16.4261 PRESSURE: 46777500 -518.37 -320.997 161.328 -320.997 -429.247 -235.229 161.328 -235.229 -250.647 GPRESSURE: 46777500 -368.757 -108.742 57.8369 -281.459 -422.838 -266.619 94.3198 -383.819 -309.539 PRESSAVG: 46777500 23.1378 -60.8576 -33.8995 -60.8576 53.7922 -78.5925 -33.8995 -78.5925 -1.2595 GPRESSAVG: 46777500 24.9921 -61.2754 -35.5174 -60.9049 54.2496 -79.8284 -34.7704 -80.96 -2.2562 TIMING: 46777500 CPU: 49394.9, 0.00837447/step Wall: 49394.9, 0.00837447/step, 7.49631 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46777500 1881.1205 10392.7619 6864.9290 74.4841 -67461.3333 -744.2049 0.0000 0.0000 22327.7107 -26664.5321 315.5242 -48992.2427 -26481.1683 313.6617 -399.4214 -367.0448 311977.0632 25.2235 25.6619 LDB: ============= START OF LOAD BALANCING ============== 49400.5 LDB: ============== END OF LOAD BALANCING =============== 49400.5 LDB: =============== DONE WITH MIGRATION ================ 49400.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49400.8 LDB: Largest compute 1466 load 0.041728 is 14.0% of average load 0.297983 LDB: Average compute 0.010236 is 3.4% of average load 0.297983 LDB: TIME 49400.8 LOAD: AVG 0.297983 MAX 0.321262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49400.8 LOAD: AVG 0.297983 MAX 0.321262 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49400.8 LOAD: AVG 0.297983 MAX 0.314281 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49400.8 LDB: =============== DONE WITH MIGRATION ================ 49400.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46778000 -56.4623 192.898 489.607 192.898 545.328 70.9313 489.607 70.9313 -136.816 GPRESSURE: 46778000 8.37039 214.831 383.993 68.6582 510.324 296.882 190.077 -1.64616 -119.257 PRESSAVG: 46778000 20.5664 -62.8058 -25.1744 -62.8058 -7.97584 -88.9483 -25.1744 -88.9483 52.7057 GPRESSAVG: 46778000 21.7219 -63.5259 -27.221 -61.5689 -7.49004 -87.289 -25.2778 -88.7612 50.9742 TIMING: 46778000 CPU: 49399.1, 0.00845036/step Wall: 49399.1, 0.00845036/step, 7.56307 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46778000 1852.6870 10301.2029 6784.6698 86.7471 -67623.7492 -650.2314 0.0000 0.0000 22144.2131 -27104.4608 312.9311 -49248.6739 -26919.8767 312.1753 117.3498 133.1458 311955.0126 21.7654 21.7353 PRESSURE: 46778500 570.921 208.973 182.628 208.973 83.2858 49.4855 182.628 49.4855 444.227 GPRESSURE: 46778500 558.113 24.2404 268.094 288.517 126.703 204.618 369.013 -1.02757 417.726 PRESSAVG: 46778500 5.70049 15.0602 29.9719 15.0602 2.01393 21.4157 29.9719 21.4157 -7.48025 GPRESSAVG: 46778500 3.90277 16.6263 30.5402 16.3962 1.25264 19.2095 28.7677 20.8461 -5.90251 TIMING: 46778500 CPU: 49403.3, 0.00837845/step Wall: 49403.3, 0.00837845/step, 7.49755 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46778500 1873.7187 10422.2147 6813.4296 78.2065 -67965.3658 -517.0154 0.0000 0.0000 22102.4191 -27192.3927 312.3404 -49294.8118 -27015.4496 310.4580 366.1444 367.5141 311274.2227 0.0781 -0.2490 PRESSURE: 46779000 -159.128 -323.041 -254.837 -323.041 257.423 47.143 -254.837 47.143 -97.335 GPRESSURE: 46779000 40.6669 -405.769 -187.155 -89.5943 152.218 -17.9193 -57.9436 -37.2388 -134.798 PRESSAVG: 46779000 65.5161 -30.8119 -3.82492 -30.8119 32.6901 -63.2886 -3.82492 -63.2886 -12.8388 GPRESSAVG: 46779000 66.3973 -32.0929 -3.80976 -28.756 30.2485 -61.4185 -1.35917 -63.3483 -13.7818 TIMING: 46779000 CPU: 49407.5, 0.00840152/step Wall: 49407.5, 0.00840152/step, 7.51703 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46779000 1945.2448 10355.1240 6819.2150 81.7764 -67793.8057 -540.9987 0.0000 0.0000 21958.6298 -27174.8143 310.3085 -49133.4441 -27005.6912 310.1447 0.3199 19.3624 311671.3525 28.4558 27.6213 PRESSURE: 46779500 -222.158 -125.545 86.44 -125.545 -161.107 168.547 86.44 168.547 133.263 GPRESSURE: 46779500 -167.541 -113.533 -111.708 -143.409 -70.6754 264.428 -88.029 151.795 80.1274 PRESSAVG: 46779500 10.4333 23.3792 35.2147 23.3792 12.7873 7.63631 35.2147 7.63631 -7.87251 GPRESSAVG: 46779500 9.72996 22.2821 36.6108 23.8839 13.1707 10.0705 32.366 8.54144 -6.07992 TIMING: 46779500 CPU: 49411.7, 0.00841444/step Wall: 49411.7, 0.00841444/step, 7.52742 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46779500 1879.8273 10309.7102 6822.6334 82.6044 -67622.3357 -758.8040 0.0000 0.0000 22145.6690 -27140.6953 312.9516 -49286.3643 -26951.7104 310.8412 -83.3341 -52.6962 310588.5423 5.1160 5.6069 LDB: ============= START OF LOAD BALANCING ============== 49413.9 LDB: ============== END OF LOAD BALANCING =============== 49413.9 LDB: =============== DONE WITH MIGRATION ================ 49413.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49414.3 LDB: Largest compute 952 load 0.040630 is 13.7% of average load 0.296966 LDB: Average compute 0.010221 is 3.4% of average load 0.296966 LDB: TIME 49414.3 LOAD: AVG 0.296966 MAX 0.321467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49414.3 LOAD: AVG 0.296966 MAX 0.321467 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49414.3 LOAD: AVG 0.296966 MAX 0.312739 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49414.3 LDB: =============== DONE WITH MIGRATION ================ 49414.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46780000 WRITING COORDINATES TO RESTART FILE AT STEP 46780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46780000 146.998 192.784 172.62 192.784 109.073 99.7775 172.62 99.7775 292.817 GPRESSURE: 46780000 223.953 256.058 246.397 235.412 160.492 104.475 225.974 227.704 264.035 PRESSAVG: 46780000 51.7687 0.832155 -46.1746 0.832155 -20.9108 -4.42283 -46.1746 -4.42283 -12.6596 GPRESSAVG: 46780000 50.815 4.32503 -46.6939 1.6573 -20.3417 -4.7783 -44.8658 -3.82528 -13.0575 TIMING: 46780000 CPU: 49415.9, 0.00848733/step Wall: 49415.9, 0.00848733/step, 7.59144 hours remaining, 3851.933594 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: 46780000 1895.1151 10504.5514 6766.4001 69.1579 -67735.4601 -746.3259 0.0000 0.0000 22091.5161 -27155.0454 312.1864 -49246.5615 -26979.7175 311.5627 182.9625 216.1600 309616.1055 6.0661 5.8053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46780000 PRESSURE: 46780500 -43.0565 227.099 110.056 227.099 -22.1271 -233.358 110.056 -233.358 -858.666 GPRESSURE: 46780500 40.5826 54.5251 95.0851 254.923 -42.0012 -167.638 17.2237 -560.616 -811.995 PRESSAVG: 46780500 31.6511 35.2941 -17.5542 35.2941 2.72307 -20.6291 -17.5542 -20.6291 41.2092 GPRESSAVG: 46780500 28.7893 34.1445 -17.8661 34.9174 5.20054 -21.7702 -17.388 -21.4544 40.4407 TIMING: 46780500 CPU: 49420.2, 0.00849831/step Wall: 49420.2, 0.00849832/step, 7.60009 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46780500 1935.3303 10387.0100 6841.8474 94.9665 -67700.1991 -536.4183 0.0000 0.0000 21981.2897 -26996.1735 310.6287 -48977.4632 -26820.1654 311.6461 -307.9499 -271.1377 311967.9373 25.1944 24.8102 PRESSURE: 46781000 212.061 -83.4785 -32.2823 -83.4785 142.707 -308.314 -32.2823 -308.314 400.267 GPRESSURE: 46781000 348.079 -51.5614 37.5325 31.2117 164.917 -246.097 -107.053 -276.619 287.545 PRESSAVG: 46781000 43.0509 -60.4954 -19.6835 -60.4954 -14.7278 -28.4459 -19.6835 -28.4459 -18.7279 GPRESSAVG: 46781000 41.6104 -60.9176 -19.501 -61.9294 -14.7598 -28.5647 -18.1359 -26.0016 -18.9509 TIMING: 46781000 CPU: 49424.4, 0.00842309/step Wall: 49424.4, 0.00842309/step, 7.53164 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46781000 1857.8401 10293.4987 6806.1812 78.1849 -67576.8246 -575.0091 0.0000 0.0000 21905.3582 -27210.7705 309.5557 -49116.1287 -27043.7922 310.2972 251.6784 266.8472 313143.5882 3.1984 2.6332 LDB: ============= START OF LOAD BALANCING ============== 49427.5 LDB: ============== END OF LOAD BALANCING =============== 49427.5 LDB: =============== DONE WITH MIGRATION ================ 49427.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49427.8 LDB: Largest compute 1114 load 0.040428 is 13.6% of average load 0.298132 LDB: Average compute 0.010185 is 3.4% of average load 0.298132 LDB: TIME 49427.8 LOAD: AVG 0.298132 MAX 0.320105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49427.8 LOAD: AVG 0.298132 MAX 0.320105 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49427.8 LOAD: AVG 0.298132 MAX 0.314443 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49427.8 LDB: =============== DONE WITH MIGRATION ================ 49427.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46781500 -330.201 366.936 -41.6587 366.936 203.063 -105.964 -41.6587 -105.964 176.846 GPRESSURE: 46781500 -344.383 300.38 -48.6257 249.627 226.545 -18.1268 28.4743 -184.359 264.029 PRESSAVG: 46781500 -1.5714 -21.1533 12.917 -21.1533 -11.0179 -1.0549 12.917 -1.0549 17.0344 GPRESSAVG: 46781500 -2.60495 -21.4323 12.7739 -21.338 -11.4852 0.116467 12.8154 -2.8227 17.0602 TIMING: 46781500 CPU: 49428.6, 0.00846403/step Wall: 49428.6, 0.00846403/step, 7.56708 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46781500 1839.6853 10331.2822 6878.8263 91.4385 -67408.1823 -847.6899 0.0000 0.0000 21765.5630 -27349.0768 307.5802 -49114.6398 -27175.9243 309.6950 16.5692 48.7304 311450.6939 1.4817 0.9900 PRESSURE: 46782000 -55.2638 692.041 -311.895 692.041 389.504 38.7884 -311.895 38.7884 426.596 GPRESSURE: 46782000 100.948 594.313 -289.965 496.689 403.151 24.1524 -132.899 27.086 310.806 PRESSAVG: 46782000 -26.8275 33.7362 12.1581 33.7362 10.6504 -54.8461 12.1581 -54.8461 -23.604 GPRESSAVG: 46782000 -30.8908 30.3241 14.7736 34.0944 9.84246 -55.3082 12.7756 -55.1631 -22.8875 TIMING: 46782000 CPU: 49432.8, 0.00842044/step Wall: 49432.8, 0.00842044/step, 7.52694 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46782000 1972.2408 10343.7620 6813.2205 91.8332 -67780.1463 -573.2798 0.0000 0.0000 21766.1672 -27366.2024 307.5887 -49132.3696 -27195.6990 309.5000 253.6118 271.6351 310092.1773 -13.2604 -14.6453 PRESSURE: 46782500 -561.851 -169.606 -161.903 -169.606 475.372 371.91 -161.903 371.91 255.256 GPRESSURE: 46782500 -380.893 -165.352 -253.287 -167.731 507.132 282.078 -35.7775 316.377 129.417 PRESSAVG: 46782500 19.2513 -8.6301 -8.76689 -8.6301 -10.9331 47.6584 -8.76689 47.6584 7.97037 GPRESSAVG: 46782500 21.4276 -5.559 -10.8025 -9.17271 -9.87783 46.2141 -7.45188 48.1933 7.2611 TIMING: 46782500 CPU: 49437, 0.00842982/step Wall: 49437, 0.00842982/step, 7.53416 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46782500 1781.0402 10286.6333 6848.4024 85.5114 -67643.5271 -725.8505 0.0000 0.0000 22213.0740 -27154.7163 313.9042 -49367.7903 -26976.2931 311.2227 56.2590 85.2186 311147.0749 5.4295 6.2703 LDB: ============= START OF LOAD BALANCING ============== 49441 LDB: ============== END OF LOAD BALANCING =============== 49441 LDB: =============== DONE WITH MIGRATION ================ 49441 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49441.3 LDB: Largest compute 754 load 0.040343 is 13.6% of average load 0.297386 LDB: Average compute 0.010207 is 3.4% of average load 0.297386 LDB: TIME 49441.3 LOAD: AVG 0.297386 MAX 0.32424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49441.3 LOAD: AVG 0.297386 MAX 0.32424 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49441.3 LOAD: AVG 0.297386 MAX 0.313568 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49441.3 LDB: =============== DONE WITH MIGRATION ================ 49441.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46783000 101.343 61.8418 45.3516 61.8418 -791.496 185.19 45.3516 185.19 -162.414 GPRESSURE: 46783000 56.3119 -78.3527 85.7653 91.2725 -555.604 292.39 81.9134 34.908 -265.143 PRESSAVG: 46783000 16.8939 9.6604 34.0089 9.6604 -15.7079 -11.3388 34.0089 -11.3388 6.26952 GPRESSAVG: 46783000 17.0428 8.41044 32.144 12.6693 -18.3733 -11.316 31.4513 -10.7984 7.23777 TIMING: 46783000 CPU: 49441.3, 0.00845785/step Wall: 49441.3, 0.00845785/step, 7.55803 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46783000 1908.5804 10401.8857 6840.4659 78.5598 -67901.1422 -528.7446 0.0000 0.0000 22060.2020 -27140.1930 311.7439 -49200.3950 -26968.1147 311.4003 -284.1894 -254.8118 310184.2489 2.4852 1.9691 PRESSURE: 46783500 -182.532 157.325 19.1754 157.325 -243.761 63.7946 19.1754 63.7946 -429.381 GPRESSURE: 46783500 -190.656 28.0592 29.7008 115.939 -96.3302 -7.11256 74.2601 77.0961 -518.25 PRESSAVG: 46783500 11.3433 30.2901 -2.79156 30.2901 49.2532 -50.3485 -2.79156 -50.3485 -14.7299 GPRESSAVG: 46783500 11.503 31.126 -0.501105 28.4435 49.9548 -50.6436 0.629467 -49.8211 -13.9498 TIMING: 46783500 CPU: 49445.5, 0.00837269/step Wall: 49445.5, 0.00837269/step, 7.48076 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46783500 1881.9773 10342.3644 6793.5880 91.2423 -68135.5705 -432.9890 0.0000 0.0000 22032.9398 -27426.4476 311.3586 -49459.3874 -27255.8394 311.0292 -285.2248 -268.4118 309672.6494 15.2888 15.8360 PRESSURE: 46784000 -131.786 -254.337 -503.35 -254.337 -276.545 -299.904 -503.35 -299.904 -333.888 GPRESSURE: 46784000 -123.802 -264.918 -342.745 -223.362 -167.355 -166.765 -233.105 -275.16 -402.735 PRESSAVG: 46784000 -2.24067 -64.0588 32.5369 -64.0588 -53.5071 -40.6893 32.5369 -40.6893 -13.5048 GPRESSAVG: 46784000 -2.53074 -65.2532 31.8251 -64.1442 -55.9259 -40.254 33.5482 -41.9756 -15.1645 TIMING: 46784000 CPU: 49449.7, 0.00841533/step Wall: 49449.7, 0.00841533/step, 7.51769 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46784000 1907.1090 10334.6054 6814.0528 94.6575 -67659.0433 -720.9676 0.0000 0.0000 21925.1350 -27304.4514 309.8352 -49229.5863 -27148.8772 310.1874 -247.4063 -231.2972 309931.5309 -23.0842 -24.5404 LDB: ============= START OF LOAD BALANCING ============== 49454.4 LDB: ============== END OF LOAD BALANCING =============== 49454.4 LDB: =============== DONE WITH MIGRATION ================ 49454.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49454.7 LDB: Largest compute 130 load 0.040465 is 13.6% of average load 0.297313 LDB: Average compute 0.010206 is 3.4% of average load 0.297313 LDB: TIME 49454.7 LOAD: AVG 0.297313 MAX 0.317502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49454.7 LOAD: AVG 0.297313 MAX 0.317502 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49454.7 LOAD: AVG 0.297313 MAX 0.313041 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49454.7 LDB: =============== DONE WITH MIGRATION ================ 49454.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46784500 133.324 -37.2194 113.318 -37.2194 56.2049 -48.6713 113.318 -48.6713 -236.007 GPRESSURE: 46784500 149.114 85.865 184.045 33.5623 -66.6038 -31.8947 94.5258 -75.4745 -136.401 PRESSAVG: 46784500 63.8163 -10.7971 18.0211 -10.7971 -73.1948 -8.09388 18.0211 -8.09388 -10.5075 GPRESSAVG: 46784500 64.4047 -11.948 16.1478 -11.7416 -72.1818 -7.49902 14.2523 -6.91013 -12.1614 TIMING: 46784500 CPU: 49453.8, 0.00835829/step Wall: 49453.8, 0.00835829/step, 7.46558 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46784500 1830.1420 10291.7669 6838.3577 90.8442 -67616.9199 -646.9223 0.0000 0.0000 21856.0870 -27356.6443 308.8594 -49212.7313 -27189.0294 309.5983 -15.4929 -17.9634 310403.2471 -6.6287 -6.6461 WRITING COORDINATES TO DCD FILE AT STEP 46785000 WRITING COORDINATES TO RESTART FILE AT STEP 46785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46785000 -415.806 -405.044 76.5818 -405.044 -446.089 522.656 76.5818 522.656 124.806 GPRESSURE: 46785000 -230.202 -300.886 233.481 -292.426 -458.649 486.835 -47.8627 535.575 11.7955 PRESSAVG: 46785000 -6.1437 -31.6916 20.4653 -31.6916 -3.62723 8.16006 20.4653 8.16006 18.6256 GPRESSAVG: 46785000 -6.60731 -30.8986 21.7958 -32.9351 -3.90806 6.51747 20.4048 6.82141 18.553 TIMING: 46785000 CPU: 49458, 0.00835536/step Wall: 49458, 0.00835536/step, 7.4618 hours remaining, 3851.933594 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: 46785000 1835.8597 10307.1359 6865.0626 73.6564 -67455.1051 -727.1284 0.0000 0.0000 22104.7930 -26995.7259 312.3740 -49100.5189 -26819.1675 310.9766 -245.6963 -225.6852 310894.9222 2.9515 2.6792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46785000 PRESSURE: 46785500 -717.373 63.6647 286.9 63.6647 -923.704 -281.739 286.9 -281.739 438.153 GPRESSURE: 46785500 -513.942 -25.6243 259.484 14.204 -757.46 -268.119 171.711 -143.374 138.241 PRESSAVG: 46785500 39.2052 -6.56685 -34.413 -6.56685 -52.1794 -30.6655 -34.413 -30.6655 10.7459 GPRESSAVG: 46785500 38.4459 -5.87369 -37.097 -6.9 -52.1744 -30.1057 -35.141 -29.7116 10.2378 TIMING: 46785500 CPU: 49462.2, 0.00841935/step Wall: 49462.2, 0.00841935/step, 7.51778 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46785500 1859.5874 10337.8567 6832.9223 87.4057 -67749.7238 -610.0656 0.0000 0.0000 21831.5893 -27410.4280 308.5132 -49242.0173 -27230.4882 310.4767 -400.9747 -377.7205 310803.2542 -0.7428 -1.1636 LDB: ============= START OF LOAD BALANCING ============== 49467.8 LDB: ============== END OF LOAD BALANCING =============== 49467.8 LDB: =============== DONE WITH MIGRATION ================ 49467.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49468.2 LDB: Largest compute 130 load 0.042150 is 14.2% of average load 0.297068 LDB: Average compute 0.010206 is 3.4% of average load 0.297068 LDB: TIME 49468.2 LOAD: AVG 0.297068 MAX 0.323723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49468.2 LOAD: AVG 0.297068 MAX 0.323723 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49468.2 LOAD: AVG 0.297068 MAX 0.313284 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49468.2 LDB: =============== DONE WITH MIGRATION ================ 49468.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46786000 -220.611 81.1831 242.766 81.1831 147.056 98.1729 242.766 98.1729 -84.2912 GPRESSURE: 46786000 -73.1004 140.558 59.301 -22.0775 20.2306 130.663 57.8944 68.3834 -99.2022 PRESSAVG: 46786000 51.1088 -56.6143 21.8424 -56.6143 -6.26281 -70.8502 21.8424 -70.8502 -18.3919 GPRESSAVG: 46786000 51.9901 -57.3624 20.288 -55.5412 -6.3436 -72.4074 19.8686 -72.7368 -16.5717 TIMING: 46786000 CPU: 49466.5, 0.00842893/step Wall: 49466.5, 0.00842893/step, 7.52516 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46786000 1875.3041 10386.9653 6819.5244 70.5321 -67560.9309 -746.8290 0.0000 0.0000 21966.9689 -27188.4650 310.4263 -49155.4340 -27013.6694 308.8810 -52.6152 -50.6907 310772.5603 8.8180 9.6916 PRESSURE: 46786500 -261.72 -108.254 -236.112 -108.254 -502.861 140.594 -236.112 140.594 -745.622 GPRESSURE: 46786500 -252.967 -83.0187 -317.598 -106.271 -415.096 147.298 -92.2715 133.839 -744.368 PRESSAVG: 46786500 53.974 -38.9237 -12.5578 -38.9237 -22.058 43.6677 -12.5578 43.6677 35.4191 GPRESSAVG: 46786500 53.5525 -37.3431 -10.1774 -39.7061 -21.8464 44.2029 -9.92265 45.8306 33.9629 TIMING: 46786500 CPU: 49470.6, 0.00838434/step Wall: 49470.6, 0.00838434/step, 7.48419 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46786500 1866.9182 10319.8796 6782.5842 76.1781 -67455.2043 -754.0716 0.0000 0.0000 21947.5321 -27216.1836 310.1517 -49163.7157 -27050.7558 310.4477 -503.4009 -470.8104 311687.7124 22.4450 21.8897 PRESSURE: 46787000 518.544 -151.719 -165.847 -151.719 368.953 -297.473 -165.847 -297.473 -346.087 GPRESSURE: 46787000 478.677 -89.78 -204.743 -54.545 351.648 -372.922 -231.214 -250.891 -237.058 PRESSAVG: 46787000 6.4029 -64.9665 -87.3298 -64.9665 -13.9378 -8.72235 -87.3298 -8.72235 -21.0406 GPRESSAVG: 46787000 7.59311 -67.347 -89.4251 -65.3411 -15.0515 -8.15566 -86.7597 -8.99172 -20.7916 TIMING: 46787000 CPU: 49474.8, 0.00839398/step Wall: 49474.8, 0.00839398/step, 7.49163 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46787000 1860.1849 10274.6732 6810.5077 85.3977 -67526.3721 -815.8706 0.0000 0.0000 21841.7409 -27469.7383 308.6567 -49311.4792 -27296.2407 309.0544 180.4700 197.7554 310595.1545 -9.5251 -9.4167 PRESSURE: 46787500 -385.929 -134.024 383.989 -134.024 -89.0634 347.469 383.989 347.469 -81.1679 GPRESSURE: 46787500 -309.388 -203.277 411.393 -5.20181 -188.169 355.702 352.919 485.24 -18.606 PRESSAVG: 46787500 10.6753 3.71647 32.9139 3.71647 26.9589 -11.756 32.9139 -11.756 8.88317 GPRESSAVG: 46787500 9.84629 2.64368 31.4923 2.54883 27.2155 -11.8972 32.9641 -14.0159 8.09108 TIMING: 46787500 CPU: 49479, 0.00838615/step Wall: 49479, 0.00838615/step, 7.48347 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46787500 1874.8540 10343.2200 6808.1436 86.9391 -67700.4687 -701.2706 0.0000 0.0000 22036.0926 -27252.4900 311.4032 -49288.5826 -27082.4723 309.4409 -185.3867 -172.0542 311224.9757 15.5058 15.0510 LDB: ============= START OF LOAD BALANCING ============== 49481.3 LDB: ============== END OF LOAD BALANCING =============== 49481.3 LDB: =============== DONE WITH MIGRATION ================ 49481.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49481.6 LDB: Largest compute 952 load 0.042701 is 14.4% of average load 0.297379 LDB: Average compute 0.010232 is 3.4% of average load 0.297379 LDB: TIME 49481.6 LOAD: AVG 0.297379 MAX 0.321987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49481.6 LOAD: AVG 0.297379 MAX 0.321987 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49481.6 LOAD: AVG 0.297379 MAX 0.313621 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49481.6 LDB: =============== DONE WITH MIGRATION ================ 49481.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46788000 568.478 54.0187 162.861 54.0187 67.4037 -157.463 162.861 -157.463 668.859 GPRESSURE: 46788000 481.341 -110.933 115.118 352.781 269.184 -277.357 245.663 -263.764 572.138 PRESSAVG: 46788000 -2.93001 -5.34617 16.7508 -5.34617 48.8209 -33.9545 16.7508 -33.9545 3.82326 GPRESSAVG: 46788000 -0.666168 -3.89471 18.2709 -1.98629 47.4932 -35.9418 16.4761 -34.3733 4.46983 TIMING: 46788000 CPU: 49483.2, 0.00841743/step Wall: 49483.2, 0.00841743/step, 7.51022 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46788000 1849.5652 10384.8211 6778.6644 72.7609 -67487.4799 -792.0296 0.0000 0.0000 21857.7962 -27335.9017 308.8836 -49193.6979 -27173.7953 310.0021 434.9137 440.8877 310991.9744 16.5714 17.0990 PRESSURE: 46788500 168.524 -188.653 -112.166 -188.653 442.294 -212.571 -112.166 -212.571 -459.79 GPRESSURE: 46788500 48.1415 -119.09 50.2326 -69.6981 461.316 -217.469 -142.472 -253.115 -283.736 PRESSAVG: 46788500 -20.3361 -53.1163 3.12951 -53.1163 3.4607 -9.55085 3.12951 -9.55085 11.5835 GPRESSAVG: 46788500 -22.5193 -54.2305 3.63083 -52.4136 4.06956 -9.46586 -0.298063 -7.99987 12.3421 TIMING: 46788500 CPU: 49487.4, 0.00836683/step Wall: 49487.4, 0.00836683/step, 7.46391 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46788500 1849.4006 10302.3893 6798.7698 81.1324 -67762.1671 -634.9993 0.0000 0.0000 21878.5394 -27486.9349 309.1767 -49365.4743 -27307.4464 309.8814 50.3426 75.2405 310392.0485 -1.7640 -2.0359 PRESSURE: 46789000 69.2764 112.108 7.36863 112.108 -344.364 210.995 7.36863 210.995 80.3929 GPRESSURE: 46789000 -232.46 230.457 -85.1085 195.158 -181.421 182.389 -46.8197 177.774 238.351 PRESSAVG: 46789000 -62.857 17.7044 -13.5206 17.7044 67.367 -6.76315 -13.5206 -6.76315 -16.3206 GPRESSAVG: 46789000 -62.4438 16.9233 -13.5687 14.7088 67.5089 -4.8288 -12.8651 -8.64257 -17.1004 TIMING: 46789000 CPU: 49491.6, 0.00842964/step Wall: 49491.6, 0.00842964/step, 7.51877 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46789000 1859.7091 10426.3192 6793.8431 97.0838 -67880.6607 -614.2542 0.0000 0.0000 21886.3939 -27431.5658 309.2877 -49317.9597 -27259.3845 309.3443 -64.8981 -58.5100 310943.7584 -3.9369 -4.0118 LDB: ============= START OF LOAD BALANCING ============== 49494.7 LDB: ============== END OF LOAD BALANCING =============== 49494.7 LDB: =============== DONE WITH MIGRATION ================ 49494.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49495 LDB: Largest compute 952 load 0.040553 is 13.6% of average load 0.297274 LDB: Average compute 0.010221 is 3.4% of average load 0.297274 LDB: TIME 49495 LOAD: AVG 0.297274 MAX 0.32447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49495.1 LOAD: AVG 0.297274 MAX 0.32447 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49495.1 LOAD: AVG 0.297274 MAX 0.313532 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49495.1 LDB: =============== DONE WITH MIGRATION ================ 49495.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46789500 351.376 317.854 -58.3426 317.854 -105.822 248.016 -58.3426 248.016 -371.866 GPRESSURE: 46789500 379.629 221.024 64.5532 272.899 -92.9339 208.785 28.3873 -65.2598 -326.563 PRESSAVG: 46789500 -22.5426 40.6017 -11.3767 40.6017 -24.3269 -45.0361 -11.3767 -45.0361 -6.2939 GPRESSAVG: 46789500 -20.5919 38.7461 -11.0315 41.0677 -22.9002 -45.8641 -11.5449 -43.467 -7.59547 TIMING: 46789500 CPU: 49495.9, 0.00842506/step Wall: 49495.9, 0.00842506/step, 7.51352 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46789500 1862.5041 10432.6246 6739.0029 84.0614 -67588.4198 -712.2392 0.0000 0.0000 21787.1106 -27395.3554 307.8847 -49182.4660 -27226.6682 309.7408 -42.1040 -13.2895 311256.0969 -17.7211 -17.0292 PRESSURE: 46790000 -620.745 -20.0007 -35.6986 -20.0007 683.783 16.1347 -35.6986 16.1347 -538.541 GPRESSURE: 46790000 -396.554 -34.7748 -181.034 -108.104 533.826 60.244 -29.1077 -3.03097 -539.331 PRESSAVG: 46790000 5.90001 15.1107 -0.0986309 15.1107 -21.9665 13.7209 -0.0986308 13.7209 0.097889 GPRESSAVG: 46790000 6.70855 15.714 0.733976 15.5762 -24.038 13.1846 -1.27455 11.7548 0.0636443 TIMING: 46790000 CPU: 49500, 0.00839356/step Wall: 49500, 0.00839356/step, 7.48426 hours remaining, 3851.933594 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: 46790000 1858.6189 10363.9341 6802.3459 81.7176 -67335.5020 -884.5967 0.0000 0.0000 22108.3328 -27005.1496 312.4240 -49113.4824 -26822.5339 311.4553 -158.5007 -134.0197 310273.3331 -5.3229 -5.7553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46790000 WRITING COORDINATES TO DCD FILE AT STEP 46790000 WRITING COORDINATES TO RESTART FILE AT STEP 46790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46790500 -710.489 -157.629 -210.65 -157.629 -119.364 -193.129 -210.65 -193.129 217.864 GPRESSURE: 46790500 -446.259 -399.45 -253.34 -129.235 -211.774 -201.868 68.9466 -229.156 83.689 PRESSAVG: 46790500 36.9443 -25.1906 -54.2992 -25.1906 -49.3982 -89.2776 -54.2992 -89.2776 13.2848 GPRESSAVG: 46790500 36.1683 -25.0865 -54.6911 -25.6893 -51.3867 -88.5154 -53.3614 -89.0476 16.2368 TIMING: 46790500 CPU: 49504.3, 0.0084753/step Wall: 49504.3, 0.0084753/step, 7.55597 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46790500 1912.7687 10425.7878 6820.1921 88.0165 -67709.0696 -704.5228 0.0000 0.0000 21841.5516 -27325.2757 308.6540 -49166.8273 -27156.8906 311.1727 -203.9962 -191.4481 310587.8654 0.2770 0.3395 LDB: ============= START OF LOAD BALANCING ============== 49508.2 LDB: ============== END OF LOAD BALANCING =============== 49508.2 LDB: =============== DONE WITH MIGRATION ================ 49508.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49508.5 LDB: Largest compute 3190 load 0.040978 is 13.7% of average load 0.298765 LDB: Average compute 0.010255 is 3.4% of average load 0.298765 LDB: TIME 49508.5 LOAD: AVG 0.298765 MAX 0.325079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49508.5 LOAD: AVG 0.298765 MAX 0.325079 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49508.5 LOAD: AVG 0.298765 MAX 0.314027 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49508.5 LDB: =============== DONE WITH MIGRATION ================ 49508.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46791000 -123.067 -213.199 29.3879 -213.199 -440.668 -80.9806 29.3879 -80.9806 370.748 GPRESSURE: 46791000 -188.398 -382.968 47.3578 -167.472 -352.022 -260.4 104.649 1.28946 440.529 PRESSAVG: 46791000 -39.608 -29.168 -53.0479 -29.168 115.726 -9.84424 -53.0479 -9.84424 -4.50344 GPRESSAVG: 46791000 -39.7189 -29.4488 -52.3619 -27.7486 116.273 -10.5923 -52.3351 -8.5341 -2.76446 TIMING: 46791000 CPU: 49508.5, 0.00845372/step Wall: 49508.5, 0.00845372/step, 7.53555 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46791000 1842.4713 10469.4365 6880.7317 90.5745 -67848.4522 -640.5521 0.0000 0.0000 21976.6878 -27229.1025 310.5637 -49205.7903 -27059.8440 310.4094 -64.3290 -33.2966 310417.0597 23.8714 24.5966 PRESSURE: 46791500 -22.011 -91.017 -170.581 -91.017 143.283 -536.52 -170.581 -536.52 224.362 GPRESSURE: 46791500 19.3078 -142.551 -163.166 -85.462 30.0054 -492.927 -296.915 -417.642 320.025 PRESSAVG: 46791500 -8.6566 -6.5402 20.7487 -6.5402 3.44536 -5.09813 20.7487 -5.09813 21.5557 GPRESSAVG: 46791500 -8.10313 -6.32176 20.1493 -5.25504 5.95871 -5.9008 19.1782 -5.3145 19.6974 TIMING: 46791500 CPU: 49512.7, 0.00844216/step Wall: 49512.7, 0.00844216/step, 7.52408 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46791500 1849.3472 10276.3165 6829.8765 81.3602 -67560.8507 -746.3177 0.0000 0.0000 22013.0540 -27257.2140 311.0776 -49270.2681 -27084.2237 310.1595 115.2113 123.1129 311682.7066 5.4482 5.8510 PRESSURE: 46792000 -68.3361 -152.691 138.39 -152.691 131.322 -380.058 138.39 -380.058 -911.549 GPRESSURE: 46792000 -75.9172 -121.673 -59.1904 -153.777 121.861 -348.999 17.4314 -146.47 -816.457 PRESSAVG: 46792000 34.1874 -17.0181 3.7054 -17.0181 -47.1616 -33.1809 3.7054 -33.1809 -10.8366 GPRESSAVG: 46792000 33.8303 -15.0499 1.46925 -16.0808 -47.8513 -32.698 4.65975 -34.9626 -10.9773 TIMING: 46792000 CPU: 49517, 0.00846296/step Wall: 49517, 0.00846296/step, 7.54144 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46792000 1937.0391 10334.1062 6807.7515 84.1120 -67506.3194 -833.6680 0.0000 0.0000 22011.5976 -27165.3810 311.0570 -49176.9786 -26998.0860 310.7825 -282.8546 -256.8377 311399.8441 -7.9369 -8.3328 LDB: ============= START OF LOAD BALANCING ============== 49521.7 LDB: ============== END OF LOAD BALANCING =============== 49521.7 LDB: =============== DONE WITH MIGRATION ================ 49521.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49522.1 LDB: Largest compute 952 load 0.044802 is 15.0% of average load 0.297756 LDB: Average compute 0.010206 is 3.4% of average load 0.297756 LDB: TIME 49522.1 LOAD: AVG 0.297756 MAX 0.323689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49522.1 LOAD: AVG 0.297756 MAX 0.323689 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49522.1 LOAD: AVG 0.297756 MAX 0.313574 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49522.1 LDB: =============== DONE WITH MIGRATION ================ 49522.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46792500 653.352 -306.161 37.868 -306.161 64.6321 -42.7841 37.868 -42.7841 658.651 GPRESSURE: 46792500 617.418 -61.0442 19.6409 -165.476 221.704 17.852 167.055 -110.928 564.2 PRESSAVG: 46792500 3.5303 -24.4847 -11.2562 -24.4847 -9.68704 9.0168 -11.2562 9.0168 -0.243076 GPRESSAVG: 46792500 2.62943 -26.3722 -12.2116 -24.3903 -11.106 6.94233 -13.0582 9.72728 1.10263 TIMING: 46792500 CPU: 49521.2, 0.00843512/step Wall: 49521.2, 0.00843513/step, 7.51546 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46792500 1854.5658 10386.5775 6810.7147 83.7234 -67603.1021 -566.3508 0.0000 0.0000 22055.1146 -26978.7568 311.6720 -49033.8714 -26795.9719 310.8053 458.8783 467.7738 310321.6949 -2.1333 -2.4580 PRESSURE: 46793000 -237.667 -496.81 -33.4597 -496.81 566.288 152.338 -33.4597 152.338 87.9246 GPRESSURE: 46793000 -126.472 -442.827 49.9665 -359.925 559.98 311.918 -138.257 254.976 76.6952 PRESSAVG: 46793000 86.4438 70.3908 -35.5323 70.3908 -24.9445 45.8969 -35.5323 45.8969 9.80804 GPRESSAVG: 46793000 86.4089 71.0978 -34.2719 70.4356 -24.9056 46.2339 -34.5522 46.4655 9.37862 TIMING: 46793000 CPU: 49525.4, 0.00838124/step Wall: 49525.4, 0.00838124/step, 7.46629 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46793000 1861.1303 10308.7563 6789.0971 79.6328 -67620.1626 -537.7571 0.0000 0.0000 22037.6662 -27081.6370 311.4254 -49119.3033 -26920.4783 311.0277 138.8486 170.0677 311549.1078 23.7691 23.6273 PRESSURE: 46793500 -94.2799 371.651 239.071 371.651 -71.5473 276.399 239.071 276.399 320.208 GPRESSURE: 46793500 -47.6769 390.229 96.4099 508.222 -262.426 338.67 215.005 190.755 471.344 PRESSAVG: 46793500 49.9762 51.3388 -4.26135 51.3388 -59.9184 23.5594 -4.26135 23.5594 -3.80649 GPRESSAVG: 46793500 50.1475 51.2867 -1.7445 51.3299 -59.5176 24.0139 -4.99609 23.6113 -2.994 TIMING: 46793500 CPU: 49529.6, 0.00844824/step Wall: 49529.6, 0.00844824/step, 7.5248 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46793500 1843.0048 10359.2054 6816.4280 95.9481 -67571.3892 -647.1753 0.0000 0.0000 21900.9127 -27203.0655 309.4929 -49103.9782 -27031.6999 310.0943 51.4603 53.7471 312086.4951 -4.5829 -4.1214 LDB: ============= START OF LOAD BALANCING ============== 49535.2 LDB: ============== END OF LOAD BALANCING =============== 49535.2 LDB: =============== DONE WITH MIGRATION ================ 49535.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49535.6 LDB: Largest compute 952 load 0.044807 is 15.0% of average load 0.297929 LDB: Average compute 0.010228 is 3.4% of average load 0.297929 LDB: TIME 49535.6 LOAD: AVG 0.297929 MAX 0.326288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49535.6 LOAD: AVG 0.297929 MAX 0.326288 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49535.6 LOAD: AVG 0.297929 MAX 0.31411 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49535.6 LDB: =============== DONE WITH MIGRATION ================ 49535.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46794000 826.768 21.3266 21.1875 21.3266 9.56191 -319.25 21.1875 -319.25 145.801 GPRESSURE: 46794000 835.896 25.0781 -62.5158 190.787 117.779 -320.013 -10.0082 -345.188 111.702 PRESSAVG: 46794000 11.2651 30.3218 50.305 30.3218 19.8434 -17.0284 50.305 -17.0284 4.40199 GPRESSAVG: 46794000 9.50394 31.6733 49.5759 31.4704 19.8683 -16.8908 51.6262 -16.9818 3.88858 TIMING: 46794000 CPU: 49533.8, 0.00849385/step Wall: 49533.8, 0.00849385/step, 7.56424 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46794000 1912.7308 10453.1301 6822.8999 80.9550 -67756.4130 -525.9766 0.0000 0.0000 21943.2210 -27069.4527 310.0907 -49012.6737 -26890.4161 309.9776 327.3770 355.1260 309974.6979 11.8368 11.0869 PRESSURE: 46794500 555.865 -395.669 153.726 -395.669 451.857 -322.115 153.726 -322.115 563.431 GPRESSURE: 46794500 585.285 -304.412 221.677 -383.836 401.859 -193.149 247.979 -316.278 610.561 PRESSAVG: 46794500 106.896 29.2488 28.2079 29.2488 -20.1595 -37.3381 28.2079 -37.3381 -10.4447 GPRESSAVG: 46794500 108.802 28.4023 28.6992 29.5322 -19.5252 -37.3354 26.0056 -38.6892 -9.77166 TIMING: 46794500 CPU: 49538.1, 0.00841706/step Wall: 49538.1, 0.00841706/step, 7.49469 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46794500 1835.7378 10372.7929 6835.3237 87.1699 -67986.2184 -369.7050 0.0000 0.0000 22187.3239 -27037.5751 313.5403 -49224.8990 -26866.2374 311.7051 523.7173 532.5685 310713.3678 25.4306 26.5019 WRITING COORDINATES TO DCD FILE AT STEP 46795000 WRITING COORDINATES TO RESTART FILE AT STEP 46795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46795000 350.001 -78.2558 -587.963 -78.2558 157.32 -323.073 -587.963 -323.073 6.71189 GPRESSURE: 46795000 373.83 161.63 -493.153 -98.7566 325.762 -285.539 -335.989 -183.135 -75.9608 PRESSAVG: 46795000 55.9708 2.56403 -14.4131 2.56403 -53.5805 -32.4766 -14.4131 -32.4766 6.74565 GPRESSAVG: 46795000 54.1022 3.95688 -15.0162 2.31933 -52.5694 -32.887 -15.464 -33.1525 9.26087 TIMING: 46795000 CPU: 49542.3, 0.00841962/step Wall: 49542.3, 0.00841962/step, 7.4958 hours remaining, 3851.933594 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: 46795000 1842.5048 10551.8965 6822.1171 81.1702 -68019.7009 -496.0752 0.0000 0.0000 21892.4376 -27325.6499 309.3731 -49218.0875 -27149.0702 310.6704 171.3441 207.8772 311724.3952 3.0453 3.5979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46795000 PRESSURE: 46795500 -37.2015 50.7818 54.6443 50.7818 -63.1397 344.958 54.6443 344.958 -34.275 GPRESSURE: 46795500 -60.7558 254.891 62.7074 78.6118 47.1465 581.105 -120.335 230.382 -60.8304 PRESSAVG: 46795500 38.0439 -10.7531 -71.3041 -10.7531 -4.78336 -29.7747 -71.3041 -29.7747 -3.19589 GPRESSAVG: 46795500 37.7258 -10.5327 -71.9023 -13.6261 -4.1144 -31.2846 -70.8937 -28.9082 -4.91668 TIMING: 46795500 CPU: 49546.5, 0.00844435/step Wall: 49546.5, 0.00844435/step, 7.51664 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46795500 1835.5022 10282.0908 6832.0949 81.5617 -67926.8389 -575.9520 0.0000 0.0000 22126.7777 -27344.7637 312.6847 -49471.5414 -27172.0920 309.6762 -44.8721 -24.8132 310455.4399 10.0215 9.5649 LDB: ============= START OF LOAD BALANCING ============== 49548.7 LDB: ============== END OF LOAD BALANCING =============== 49548.7 LDB: =============== DONE WITH MIGRATION ================ 49548.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49549.1 LDB: Largest compute 952 load 0.043106 is 14.5% of average load 0.297361 LDB: Average compute 0.010231 is 3.4% of average load 0.297361 LDB: TIME 49549.1 LOAD: AVG 0.297361 MAX 0.326901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49549.1 LOAD: AVG 0.297361 MAX 0.326901 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49549.1 LOAD: AVG 0.297361 MAX 0.313628 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49549.1 LDB: =============== DONE WITH MIGRATION ================ 49549.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46796000 122.633 -94.281 -99.2419 -94.281 -404.148 50.0494 -99.2419 50.0494 4.75946 GPRESSURE: 46796000 64.7333 -238.213 49.4405 21.5011 -355.464 40.1215 -80.1459 -109.31 132.285 PRESSAVG: 46796000 19.8286 -15.7105 -8.36478 -15.7105 28.3919 -49.8894 -8.36478 -49.8894 32.8211 GPRESSAVG: 46796000 19.2338 -14.839 -8.03967 -13.9187 28.654 -48.525 -9.16666 -48.3517 33.3318 TIMING: 46796000 CPU: 49550.7, 0.00848331/step Wall: 49550.7, 0.00848331/step, 7.55015 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46796000 1905.8824 10215.4715 6852.5191 89.7442 -67754.4311 -627.2479 0.0000 0.0000 22123.9611 -27194.1007 312.6449 -49318.0618 -27026.0143 310.1788 -92.2518 -52.8154 311539.1278 27.0139 27.0732 PRESSURE: 46796500 660.165 -513.999 92.9302 -513.999 259.694 137.782 92.9302 137.782 82.514 GPRESSURE: 46796500 669.745 -233.102 -27.1513 -311.21 356.528 -27.4118 11.6397 280.939 33.8014 PRESSAVG: 46796500 -47.623 2.08409 -21.4677 2.08409 -13.9501 125.625 -21.4677 125.625 25.3509 GPRESSAVG: 46796500 -48.6955 4.51704 -21.2667 2.86164 -12.3685 125.667 -21.2674 123.218 27.349 TIMING: 46796500 CPU: 49554.9, 0.00839524/step Wall: 49554.9, 0.00839524/step, 7.4706 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46796500 1870.9243 10194.4282 6842.3615 91.4970 -67826.2164 -600.7643 0.0000 0.0000 21923.6094 -27504.1602 309.8136 -49427.7696 -27340.0371 309.0680 334.1246 353.3583 309171.2103 -12.0741 -11.2384 PRESSURE: 46797000 -0.381589 -329.546 209.635 -329.546 345.12 124.237 209.635 124.237 350.285 GPRESSURE: 46797000 178.929 -168.597 281.55 -178.565 313.96 71.5839 39.4464 198.261 293.706 PRESSAVG: 46797000 91.9226 -19.1485 -31.1401 -19.1485 -81.8761 -1.55593 -31.1401 -1.55593 -0.0572706 GPRESSAVG: 46797000 92.576 -19.5628 -33.3689 -20.3545 -79.4626 -1.68291 -30.2624 1.20493 0.27766 TIMING: 46797000 CPU: 49559.1, 0.00842346/step Wall: 49559.1, 0.00842346/step, 7.49454 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46797000 1813.1970 10342.3863 6863.1776 71.2330 -68022.7976 -455.6562 0.0000 0.0000 21930.9521 -27457.5078 309.9174 -49388.4599 -27279.0843 309.0015 231.6745 262.1985 310380.4038 3.3297 4.4637 LDB: ============= START OF LOAD BALANCING ============== 49562.2 LDB: ============== END OF LOAD BALANCING =============== 49562.2 LDB: =============== DONE WITH MIGRATION ================ 49562.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49562.5 LDB: Largest compute 952 load 0.045544 is 15.3% of average load 0.296919 LDB: Average compute 0.010225 is 3.4% of average load 0.296919 LDB: TIME 49562.5 LOAD: AVG 0.296919 MAX 0.32364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49562.6 LOAD: AVG 0.296919 MAX 0.32364 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49562.6 LOAD: AVG 0.296919 MAX 0.312576 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49562.6 LDB: =============== DONE WITH MIGRATION ================ 49562.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46797500 -85.695 -16.0794 84.8227 -16.0794 132.45 186.811 84.8227 186.811 -343.057 GPRESSURE: 46797500 4.10379 -129.885 129.966 -116.845 81.8245 334.851 176.202 114.491 -365.092 PRESSAVG: 46797500 8.07868 -66.488 14.518 -66.488 1.6293 24.6778 14.518 24.6778 -25.5731 GPRESSAVG: 46797500 9.29455 -67.3049 17.1099 -64.9503 -0.258156 26.1481 13.9646 24.4487 -27.1221 TIMING: 46797500 CPU: 49563.4, 0.0084547/step Wall: 49563.4, 0.00845469/step, 7.52115 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46797500 1842.5101 10120.8109 6853.4355 81.1759 -67878.0366 -639.3239 0.0000 0.0000 22008.6355 -27610.7928 311.0151 -49619.4283 -27427.5129 309.1233 -98.7674 -93.0546 311151.2133 -5.2884 -6.0286 PRESSURE: 46798000 476.889 -517.318 -213.851 -517.318 255.069 21.3317 -213.851 21.3317 163.485 GPRESSURE: 46798000 448.487 -546.482 -66.996 -401.735 118.405 134.268 -465.203 68.2748 396.405 PRESSAVG: 46798000 15.6054 -24.2571 25.4779 -24.2571 -34.1048 66.7531 25.4779 66.7531 -8.65963 GPRESSAVG: 46798000 15.8652 -26.9519 26.7981 -21.2551 -33.8351 66.8573 25.355 66.8392 -8.57011 TIMING: 46798000 CPU: 49567.6, 0.00845566/step Wall: 49567.6, 0.00845566/step, 7.52084 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46798000 1833.3648 10331.5125 6874.1354 82.8303 -67808.4872 -593.2794 0.0000 0.0000 21827.8991 -27452.0245 308.4611 -49279.9236 -27297.5338 309.2481 298.4810 321.0988 310939.6940 -9.0530 -8.8467 PRESSURE: 46798500 148.208 208.634 89.1432 208.634 155.459 187.313 89.1432 187.313 548.393 GPRESSURE: 46798500 275.608 183.894 -58.7039 153.849 161.883 208.478 -84.6175 387.785 460.086 PRESSAVG: 46798500 57.4082 -9.11005 57.092 -9.11005 -46.6259 48.9274 57.092 48.9274 -7.47851 GPRESSAVG: 46798500 56.784 -9.60284 57.4215 -9.92448 -45.8098 48.0892 58.4368 48.5138 -8.37937 TIMING: 46798500 CPU: 49571.8, 0.00839481/step Wall: 49571.8, 0.00839481/step, 7.46555 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46798500 1857.2612 10451.7372 6778.7038 88.3869 -67766.3036 -610.7209 0.0000 0.0000 21881.9483 -27318.9871 309.2249 -49200.9354 -27141.4497 309.7107 284.0200 299.1924 309901.8272 1.1013 0.8649 LDB: ============= START OF LOAD BALANCING ============== 49575.7 LDB: ============== END OF LOAD BALANCING =============== 49575.7 LDB: =============== DONE WITH MIGRATION ================ 49575.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49576 LDB: Largest compute 952 load 0.041747 is 14.0% of average load 0.297281 LDB: Average compute 0.010214 is 3.4% of average load 0.297281 LDB: TIME 49576.1 LOAD: AVG 0.297281 MAX 0.321535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49576.1 LOAD: AVG 0.297281 MAX 0.321535 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49576.1 LOAD: AVG 0.297281 MAX 0.313578 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49576.1 LDB: =============== DONE WITH MIGRATION ================ 49576.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46799000 -437.795 139.026 34.8409 139.026 58.3978 -4.59769 34.8409 -4.59769 -929.643 GPRESSURE: 46799000 -305.67 143.742 46.8697 -122.906 -18.7397 -124.99 -39.6009 138.913 -915.383 PRESSAVG: 46799000 -86.1313 20.7824 96.9474 20.7824 70.2186 45.9347 96.9474 45.9347 14.3251 GPRESSAVG: 46799000 -86.932 20.2942 96.3695 21.0239 69.7895 45.5249 96.9791 45.5988 14.2921 TIMING: 46799000 CPU: 49576, 0.00844986/step Wall: 49576, 0.00844986/step, 7.51333 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46799000 1913.9374 10414.0876 6883.3402 84.8765 -67744.5427 -697.9866 0.0000 0.0000 22045.1969 -27101.0907 311.5318 -49146.2877 -26935.0572 309.7481 -436.3466 -413.2644 311926.9645 -0.5292 -0.9501 PRESSURE: 46799500 -671.047 76.3896 76.9089 76.3896 -1185.04 -202.126 76.9089 -202.126 -959.96 GPRESSURE: 46799500 -886.654 19.5884 23.6287 63.7581 -983.555 -135.828 141.254 -140.469 -927.27 PRESSAVG: 46799500 -49.9969 -12.1486 34.6946 -12.1486 2.61458 138.141 34.6946 138.141 34.7937 GPRESSAVG: 46799500 -49.4341 -12.9127 35.4767 -11.7448 4.7461 137.077 35.0683 139.981 36.3244 TIMING: 46799500 CPU: 49580.2, 0.0083479/step Wall: 49580.2, 0.0083479/step, 7.42151 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46799500 1941.8534 10326.9973 6863.9488 79.7348 -67878.0100 -604.2547 0.0000 0.0000 22020.6131 -27249.1173 311.1844 -49269.7304 -27073.8922 311.3854 -938.6816 -932.4930 313130.9025 -4.1962 -2.7879 WRITING COORDINATES TO DCD FILE AT STEP 46800000 WRITING COORDINATES TO RESTART FILE AT STEP 46800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46800000 181.614 -187.019 -195.799 -187.019 170.183 77.2624 -195.799 77.2624 160.499 GPRESSURE: 46800000 91.3107 11.9095 -66.6965 -194.372 199.124 74.0845 -432.401 37.4364 213.95 PRESSAVG: 46800000 -42.9584 -2.85377 30.9944 -2.85377 50.7632 -25.3247 30.9944 -25.3247 -2.06261 GPRESSAVG: 46800000 -43.3803 -3.08021 32.9183 -2.30734 51.1892 -24.2449 28.9022 -23.8702 -2.02399 TIMING: 46800000 CPU: 49584.4, 0.00839478/step Wall: 49584.4, 0.00839478/step, 7.46203 hours remaining, 3851.933594 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: 46800000 1862.9428 10402.1193 6873.0264 90.4280 -67839.2186 -674.7492 0.0000 0.0000 22026.8862 -27258.5652 311.2731 -49285.4514 -27087.0308 310.5383 170.7650 168.1283 311770.7802 1.9141 1.9283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46800000 LDB: ============= START OF LOAD BALANCING ============== 49589.1 LDB: ============== END OF LOAD BALANCING =============== 49589.1 LDB: =============== DONE WITH MIGRATION ================ 49589.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49589.5 LDB: Largest compute 952 load 0.042716 is 14.4% of average load 0.297292 LDB: Average compute 0.010222 is 3.4% of average load 0.297292 LDB: TIME 49589.5 LOAD: AVG 0.297292 MAX 0.324897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49589.5 LOAD: AVG 0.297292 MAX 0.324897 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49589.5 LOAD: AVG 0.297292 MAX 0.313342 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49589.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49589.5 PRESSURE: 46800500 159.293 13.3247 17.36 13.3247 73.0508 -216.385 17.36 -216.385 258.859 GPRESSURE: 46800500 122.187 62.0414 255.8 -156.107 29.0332 -224.561 142.807 -209.031 406.406 PRESSAVG: 46800500 -59.9514 48.839 33.788 48.839 43.2604 39.7565 33.788 39.7565 24.2482 GPRESSAVG: 46800500 -60.3627 47.0364 32.7703 48.5641 44.681 38.394 34.6622 40.0774 25.7525 TIMING: 46800500 CPU: 49588.6, 0.00840898/step Wall: 49588.6, 0.00840898/step, 7.47348 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46800500 1914.0909 10364.2241 6856.7011 80.9770 -68051.2306 -554.2335 0.0000 0.0000 21979.7463 -27409.7247 310.6069 -49389.4709 -27242.2123 310.2401 163.7343 185.8751 310465.6956 2.5191 3.3569 PRESSURE: 46801000 -256.645 -235.088 295.907 -235.088 -160.855 -405.756 295.907 -405.756 -84.5863 GPRESSURE: 46801000 -166.705 -358.149 317.978 -170.311 -218.322 -439.875 643.433 -393.269 -22.2512 PRESSAVG: 46801000 -11.1429 -10.3093 51.2011 -10.3093 16.7171 22.8769 51.2011 22.8769 -18.3804 GPRESSAVG: 46801000 -11.0981 -8.27205 52.0604 -10.7342 18.862 22.0941 52.0532 21.0769 -20.3769 TIMING: 46801000 CPU: 49592.8, 0.00838748/step Wall: 49592.8, 0.00838748/step, 7.45321 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46801000 1869.0348 10400.0181 6798.2311 95.1929 -68166.0724 -536.6318 0.0000 0.0000 22048.0321 -27492.1951 311.5719 -49540.2273 -27319.2624 309.7443 -167.3622 -135.7593 310328.1987 -4.2687 -4.2043 PRESSURE: 46801500 183.152 322.618 263.348 322.618 -278.733 787.617 263.348 787.617 -843.422 GPRESSURE: 46801500 241.637 478.94 194.319 138.098 -359.317 467.711 357.203 700.263 -746.281 PRESSAVG: 46801500 97.5128 28.7027 45.8146 28.7027 14.3107 15.8023 45.8146 15.8023 26.1454 GPRESSAVG: 46801500 98.0048 27.9794 42.9353 29.0357 15.9856 16.0196 47.4653 16.1146 25.0407 TIMING: 46801500 CPU: 49597, 0.00839868/step Wall: 49597, 0.00839868/step, 7.462 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46801500 1908.9602 10339.0114 6832.3851 76.9019 -67664.1651 -757.1884 0.0000 0.0000 21892.2757 -27371.8191 309.3708 -49264.0948 -27200.8182 310.5834 -313.0010 -287.9870 310244.8820 45.9896 46.3437 LDB: ============= START OF LOAD BALANCING ============== 49602.6 LDB: ============== END OF LOAD BALANCING =============== 49602.6 LDB: =============== DONE WITH MIGRATION ================ 49602.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49602.9 LDB: Largest compute 952 load 0.042546 is 14.2% of average load 0.298860 LDB: Average compute 0.010255 is 3.4% of average load 0.298860 LDB: TIME 49602.9 LOAD: AVG 0.29886 MAX 0.328048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49602.9 LOAD: AVG 0.29886 MAX 0.328048 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49602.9 LOAD: AVG 0.29886 MAX 0.315225 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49602.9 LDB: =============== DONE WITH MIGRATION ================ 49602.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46802000 -233.11 25.3422 -296.078 25.3422 -152.569 -21.4746 -296.078 -21.4746 -118.516 GPRESSURE: 46802000 -231.387 156.17 -361.473 71.3102 -257.354 -92.6677 -321.397 -45.605 32.7821 PRESSAVG: 46802000 -32.8031 56.7149 55.8055 56.7149 44.7651 39.665 55.8055 39.665 34.0173 GPRESSAVG: 46802000 -33.4587 55.19 54.0121 57.4409 43.988 39.2313 55.5459 41.2535 36.7377 TIMING: 46802000 CPU: 49601.2, 0.00847532/step Wall: 49601.2, 0.00847532/step, 7.52891 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46802000 1813.3314 10212.6838 6849.1893 62.1398 -67511.9282 -799.3077 0.0000 0.0000 21943.1761 -27430.7155 310.0901 -49373.8917 -27257.1964 309.7317 -168.0648 -151.9865 311291.7299 15.3264 15.7557 PRESSURE: 46802500 306.328 -57.6821 176.963 -57.6821 -790.661 -187.742 176.963 -187.742 198.552 GPRESSURE: 46802500 330.714 -61.7167 161.537 111.047 -695.984 -197.331 276.917 -221.395 177.185 PRESSAVG: 46802500 -38.0373 -10.2142 44.5685 -10.2142 -1.12768 -9.55809 44.5685 -9.55809 -12.164 GPRESSAVG: 46802500 -37.589 -11.2407 44.6823 -9.0996 0.0972725 -8.4686 46.3793 -9.79851 -12.4159 TIMING: 46802500 CPU: 49605.4, 0.00842155/step Wall: 49605.4, 0.00842155/step, 7.47997 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46802500 1861.2914 10206.0596 6864.6679 78.1078 -67713.5749 -660.0733 0.0000 0.0000 22051.9657 -27311.5558 311.6275 -49363.5215 -27134.4382 310.1720 -95.2603 -62.6951 310617.4307 -17.1097 -16.6359 PRESSURE: 46803000 116.771 94.1672 130.794 94.1672 -506.318 -419.846 130.794 -419.846 332.456 GPRESSURE: 46803000 242.543 95.6297 314.459 107.276 -444.737 -311.492 -6.73118 -260.504 170.956 PRESSAVG: 46803000 59.5816 23.3019 30.3019 23.3019 -58.7966 -0.14685 30.3019 -0.14685 15.629 GPRESSAVG: 46803000 60.9658 22.6366 30.8236 23.2457 -57.4716 1.50169 31.2248 -0.421773 15.2842 TIMING: 46803000 CPU: 49609.7, 0.0084432/step Wall: 49609.7, 0.0084432/step, 7.49803 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46803000 1824.1716 10477.4341 6858.8456 85.5780 -67718.5382 -549.7351 0.0000 0.0000 21810.0607 -27212.1834 308.2090 -49022.2440 -27038.4435 309.7516 -19.0303 -10.4126 311261.1403 5.4713 6.2595 PRESSURE: 46803500 -415.289 201.939 -284.052 201.939 -484.074 116.248 -284.052 116.248 -571.613 GPRESSURE: 46803500 -528.918 -26.7893 -170.028 222.068 -346.915 163.463 -230.438 -39.1873 -492.243 PRESSAVG: 46803500 11.9806 44.6027 -22.5718 44.6027 -22.0209 26.4934 -22.5718 26.4934 19.1517 GPRESSAVG: 46803500 11.7958 45.2398 -23.3607 43.1578 -21.9153 24.4442 -25.2563 27.3064 20.0584 TIMING: 46803500 CPU: 49613.9, 0.00844605/step Wall: 49613.9, 0.00844605/step, 7.49939 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46803500 1911.5626 10446.4731 6807.3140 91.5457 -67876.5594 -592.8102 0.0000 0.0000 21868.5673 -27343.9069 309.0358 -49212.4742 -27176.6593 310.5308 -490.3255 -456.0255 310787.2589 3.0371 3.3129 LDB: ============= START OF LOAD BALANCING ============== 49616.1 LDB: ============== END OF LOAD BALANCING =============== 49616.1 LDB: =============== DONE WITH MIGRATION ================ 49616.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49616.4 LDB: Largest compute 952 load 0.043784 is 14.7% of average load 0.297672 LDB: Average compute 0.010214 is 3.4% of average load 0.297672 LDB: TIME 49616.5 LOAD: AVG 0.297672 MAX 0.318969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49616.5 LOAD: AVG 0.297672 MAX 0.318969 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49616.5 LOAD: AVG 0.297672 MAX 0.31394 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49616.5 LDB: =============== DONE WITH MIGRATION ================ 49616.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46804000 -257.609 191.485 -305.436 191.485 -244.026 238.845 -305.436 238.845 -6.59079 GPRESSURE: 46804000 -182.859 203.25 -216.202 244.227 -186.556 197.383 -93.7606 199.462 -39.4163 PRESSAVG: 46804000 30.6653 63.8827 44.5605 63.8827 -1.34989 9.78023 44.5605 9.78023 20.9688 GPRESSAVG: 46804000 31.9876 60.9712 43.3924 66.2613 0.0697237 10.3752 44.7044 11.3187 20.8518 TIMING: 46804000 CPU: 49618.1, 0.00841891/step Wall: 49618.1, 0.00841891/step, 7.47412 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46804000 1785.3903 10441.7050 6874.8995 87.1156 -68071.6965 -557.2529 0.0000 0.0000 22029.1972 -27410.6417 311.3057 -49439.8389 -27248.4919 310.8103 -169.4087 -136.2773 310570.6540 16.7614 17.6364 PRESSURE: 46804500 75.8152 -313.096 166.644 -313.096 37.0233 97.743 166.644 97.743 -687.121 GPRESSURE: 46804500 101.696 -206.821 224.644 -94.9162 -14.9564 210.538 136.96 133.092 -573.92 PRESSAVG: 46804500 -19.4825 -32.8707 19.1285 -32.8707 -44.3732 28.3649 19.1285 28.3649 12.8439 GPRESSAVG: 46804500 -18.4669 -32.998 18.5723 -34.7754 -45.8657 30.0529 17.8858 27.6287 12.0224 TIMING: 46804500 CPU: 49622.3, 0.0084438/step Wall: 49622.3, 0.0084438/step, 7.49504 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46804500 1831.8023 10285.4509 6861.8528 89.1351 -67978.7225 -347.9543 0.0000 0.0000 22061.7558 -27196.6799 311.7658 -49258.4356 -27015.3075 310.2719 -191.4276 -162.3936 311762.8401 -17.0039 -17.4367 WRITING COORDINATES TO DCD FILE AT STEP 46805000 WRITING COORDINATES TO RESTART FILE AT STEP 46805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46805000 -469.267 -27.9845 -148.165 -27.9845 -590.939 -103.36 -148.165 -103.36 177.936 GPRESSURE: 46805000 -372.7 -134.108 -30.2128 -81.3335 -582.226 -7.8704 17.5167 -16.0106 101.638 PRESSAVG: 46805000 -13.9144 7.18772 -29.1006 7.18772 -43.4404 -47.9493 -29.1006 -47.9493 5.90048 GPRESSAVG: 46805000 -15.4069 10.2202 -28.1977 3.72886 -40.9429 -50.2006 -30.2254 -47.7373 5.02472 TIMING: 46805000 CPU: 49626.5, 0.00839315/step Wall: 49626.5, 0.00839315/step, 7.44892 hours remaining, 3851.933594 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: 46805000 1850.8555 10280.7653 6821.8852 84.4615 -67443.8196 -823.6837 0.0000 0.0000 21825.0501 -27404.4858 308.4208 -49229.5359 -27235.1872 310.3072 -294.0898 -284.4293 312079.6967 -17.1514 -17.1084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46805000 LDB: ============= START OF LOAD BALANCING ============== 49629.6 LDB: ============== END OF LOAD BALANCING =============== 49629.6 LDB: =============== DONE WITH MIGRATION ================ 49629.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49629.9 LDB: Largest compute 754 load 0.041677 is 14.0% of average load 0.296682 LDB: Average compute 0.010185 is 3.4% of average load 0.296682 LDB: TIME 49629.9 LOAD: AVG 0.296682 MAX 0.321843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49629.9 LOAD: AVG 0.296682 MAX 0.321843 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49629.9 LOAD: AVG 0.296682 MAX 0.312506 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49629.9 LDB: =============== DONE WITH MIGRATION ================ 49629.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46805500 -1052.5 -404.252 -1.35393 -404.252 -739.946 -192.57 -1.35393 -192.57 -330.572 GPRESSURE: 46805500 -1063.71 -269.631 -107.562 -359.727 -636.761 -244.614 -33.3372 -413.258 -361.406 PRESSAVG: 46805500 30.5381 14.8129 -15.5144 14.8129 -46.9401 22.7673 -15.5144 22.7673 20.4425 GPRESSAVG: 46805500 30.0432 12.9179 -15.5096 16.9276 -48.1799 23.1906 -15.4524 23.9583 20.7746 TIMING: 46805500 CPU: 49630.7, 0.0084436/step Wall: 49630.7, 0.0084436/step, 7.49252 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46805500 1915.5696 10285.0373 6814.5319 94.3760 -67510.4812 -832.2153 0.0000 0.0000 21974.3288 -27258.8530 310.5303 -49233.1817 -27082.6908 310.4695 -707.6739 -687.2915 311942.2516 1.3468 0.8793 PRESSURE: 46806000 -486.825 63.5052 267.349 63.5052 -414.19 -171.096 267.349 -171.096 -438.896 GPRESSURE: 46806000 -376.432 270.207 352.137 95.2987 -517.678 -143.57 260.404 -180.053 -304.964 PRESSAVG: 46806000 -36.6387 5.04547 41.2244 5.04547 -40.6368 -12.1489 41.2244 -12.1489 5.36198 GPRESSAVG: 46806000 -37.7553 4.18715 39.5783 6.0407 -39.9247 -12.6638 44.3165 -13.0722 4.92327 TIMING: 46806000 CPU: 49634.9, 0.00837402/step Wall: 49634.9, 0.00837402/step, 7.42962 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46806000 1844.3015 10387.7600 6849.9332 89.2445 -67611.4099 -739.3011 0.0000 0.0000 21882.6334 -27296.8385 309.2345 -49179.4718 -27130.8123 310.1549 -446.6372 -399.6911 311513.4044 -23.9712 -24.2523 PRESSURE: 46806500 676.558 419.884 322.07 419.884 957.8 48.8089 322.07 48.8089 -196.328 GPRESSURE: 46806500 619.259 362.132 251.332 330.024 859.042 108.93 168.601 -34.42 29.2387 PRESSAVG: 46806500 -20.1455 28.1313 35.574 28.1313 48.4094 48.2339 35.574 48.2339 -3.22101 GPRESSAVG: 46806500 -20.9958 26.8395 38.6483 25.4139 46.874 47.0163 33.2102 48.5552 -4.93235 TIMING: 46806500 CPU: 49639.1, 0.00845048/step Wall: 49639.1, 0.00845048/step, 7.49628 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46806500 1872.2581 10364.6722 6853.5581 81.7602 -67842.3723 -595.7558 0.0000 0.0000 21961.7577 -27304.1219 310.3527 -49265.8796 -27124.9011 310.5416 479.3432 502.5133 309443.8617 8.3476 6.9819 LDB: ============= START OF LOAD BALANCING ============== 49643.1 LDB: ============== END OF LOAD BALANCING =============== 49643.1 LDB: =============== DONE WITH MIGRATION ================ 49643.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49643.4 LDB: Largest compute 952 load 0.040996 is 13.8% of average load 0.296783 LDB: Average compute 0.010221 is 3.4% of average load 0.296783 LDB: TIME 49643.4 LOAD: AVG 0.296783 MAX 0.322428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49643.4 LOAD: AVG 0.296783 MAX 0.322428 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49643.4 LOAD: AVG 0.296783 MAX 0.312694 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49643.4 LDB: =============== DONE WITH MIGRATION ================ 49643.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46807000 113.906 120.738 -112.915 120.738 -228.168 49.1964 -112.915 49.1964 759.576 GPRESSURE: 46807000 14.6031 152.954 66.7552 108.106 -210.68 205.655 -236.572 89.3574 903.733 PRESSAVG: 46807000 2.77549 14.816 -65.9479 14.816 27.2505 -22.386 -65.9479 -22.386 21.6308 GPRESSAVG: 46807000 3.44428 13.2182 -67.1443 14.5879 27.8616 -21.6476 -65.9816 -22.383 21.262 TIMING: 46807000 CPU: 49643.4, 0.00842732/step Wall: 49643.4, 0.00842732/step, 7.47457 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46807000 1871.9555 10233.8331 6764.4890 75.6407 -67687.1982 -648.6817 0.0000 0.0000 21969.3316 -27420.6299 310.4597 -49389.9616 -27250.6247 309.3262 215.1046 235.8853 310867.3150 17.2189 17.5226 PRESSURE: 46807500 -370.061 -266.943 20.8246 -266.943 -136.538 -31.0278 20.8246 -31.0278 187.809 GPRESSURE: 46807500 -184.507 -181.208 -86.077 -351.935 -120.567 41.9683 -90.4416 112.325 128.441 PRESSAVG: 46807500 -33.3453 -33.5175 75.2206 -33.5175 106.317 -39.5661 75.2206 -39.5661 23.4163 GPRESSAVG: 46807500 -31.7774 -34.0819 74.5351 -34.2701 103.926 -41.4793 74.2606 -39.8347 24.5206 TIMING: 46807500 CPU: 49647.5, 0.0083805/step Wall: 49647.5, 0.0083805/step, 7.43188 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46807500 1859.6891 10270.3833 6806.8264 78.6799 -67935.2510 -518.5339 0.0000 0.0000 22055.0993 -27383.1070 311.6717 -49438.2063 -27220.1596 309.4282 -106.2634 -58.8773 310525.4841 32.1292 32.2231 PRESSURE: 46808000 291.762 197.251 -127.659 197.251 201.846 -128.77 -127.659 -128.77 -344.243 GPRESSURE: 46808000 327.17 -81.9325 -169.165 248.896 371.028 -173.287 -182.2 -3.71223 -439.443 PRESSAVG: 46808000 53.9269 -37.8882 9.58032 -37.8882 -41.7365 11.8702 9.58032 11.8702 12.247 GPRESSAVG: 46808000 51.9315 -41.9037 9.95653 -34.3402 -41.52 11.9289 11.3673 10.3728 11.0722 TIMING: 46808000 CPU: 49651.8, 0.00842927/step Wall: 49651.8, 0.00842927/step, 7.47395 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46808000 1882.8074 10172.0312 6805.7226 86.1484 -67888.5325 -533.9923 0.0000 0.0000 21842.2829 -27633.5322 308.6643 -49475.8151 -27463.6519 308.9058 49.7882 86.2519 310678.4329 8.1458 7.1612 LDB: ============= START OF LOAD BALANCING ============== 49656.5 LDB: ============== END OF LOAD BALANCING =============== 49656.5 LDB: =============== DONE WITH MIGRATION ================ 49656.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49656.8 LDB: Largest compute 952 load 0.038900 is 13.1% of average load 0.296107 LDB: Average compute 0.010215 is 3.4% of average load 0.296107 LDB: TIME 49656.8 LOAD: AVG 0.296107 MAX 0.31661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49656.8 LOAD: AVG 0.296107 MAX 0.31661 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49656.8 LOAD: AVG 0.296107 MAX 0.312315 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49656.8 LDB: =============== DONE WITH MIGRATION ================ 49656.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46808500 372.464 141.497 -246.087 141.497 557.121 -136.236 -246.087 -136.236 1094.43 GPRESSURE: 46808500 490.702 156.506 -143.167 135.967 449.485 -217.461 23.8743 -189.083 1026.12 PRESSAVG: 46808500 36.4431 -50.4838 21.4188 -50.4838 -19.5141 -20.1502 21.4188 -20.1502 3.0586 GPRESSAVG: 46808500 36.0078 -47.5313 20.9582 -50.3616 -20.0407 -19.0208 25.657 -20.3724 0.869081 TIMING: 46808500 CPU: 49655.9, 0.00837724/step Wall: 49655.9, 0.00837724/step, 7.42666 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46808500 1916.8219 10378.1450 6815.3944 94.7271 -68034.5781 -387.4745 0.0000 0.0000 21795.5404 -27421.4238 308.0038 -49216.9642 -27249.2430 308.7323 674.6730 655.4346 311446.8467 6.6625 5.6121 PRESSURE: 46809000 -750.528 165.221 259.764 165.221 -380.278 -277.071 259.764 -277.071 539.599 GPRESSURE: 46809000 -629.587 96.2957 305.738 196.109 -320.468 -102.863 78.9316 -285.65 408.567 PRESSAVG: 46809000 -28.7201 19.2554 43.1087 19.2554 39.5805 -27.4236 43.1087 -27.4236 16.4971 GPRESSAVG: 46809000 -29.0581 18.7964 44.1237 19.3016 39.9978 -28.8751 40.7851 -29.3693 17.0108 TIMING: 46809000 CPU: 49660.1, 0.00835279/step Wall: 49660.1, 0.00835279/step, 7.40382 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46809000 1905.8762 10335.9775 6845.4741 80.5245 -67546.1100 -736.2732 0.0000 0.0000 22039.0848 -27075.4462 311.4454 -49114.5310 -26894.1348 310.3479 -197.0687 -180.4959 311178.9596 9.1192 9.3169 PRESSURE: 46809500 -108.91 85.8202 -196.119 85.8202 14.8671 256.012 -196.119 256.012 -170.024 GPRESSURE: 46809500 20.4456 -20.2943 -399.619 -83.2005 41.7462 287.514 -164.572 -5.40796 -275.56 PRESSAVG: 46809500 8.005 15.661 34.0328 15.661 12.3048 35.9507 34.0328 35.9507 3.38788 GPRESSAVG: 46809500 10.193 18.1241 33.4701 14.5836 12.95 34.8633 33.9806 36.1603 3.21712 TIMING: 46809500 CPU: 49664.3, 0.00836744/step Wall: 49664.3, 0.00836744/step, 7.41565 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46809500 1892.5874 10303.7440 6834.7196 80.4661 -67466.6680 -722.2055 0.0000 0.0000 21780.5054 -27296.8509 307.7913 -49077.3563 -27125.2264 310.1721 -88.0223 -71.1228 311662.6910 7.8992 8.7867 LDB: ============= START OF LOAD BALANCING ============== 49669.9 LDB: ============== END OF LOAD BALANCING =============== 49669.9 LDB: =============== DONE WITH MIGRATION ================ 49669.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49670.2 LDB: Largest compute 754 load 0.043228 is 14.5% of average load 0.297286 LDB: Average compute 0.010239 is 3.4% of average load 0.297286 LDB: TIME 49670.2 LOAD: AVG 0.297286 MAX 0.322962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49670.2 LOAD: AVG 0.297286 MAX 0.322962 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49670.2 LOAD: AVG 0.297286 MAX 0.313527 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49670.2 LDB: =============== DONE WITH MIGRATION ================ 49670.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46810000 WRITING COORDINATES TO RESTART FILE AT STEP 46810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46810000 178.66 92.4398 162.099 92.4398 -426.599 53.0932 162.099 53.0932 204.535 GPRESSURE: 46810000 90.1013 202.229 201.343 156.348 -289.439 174.538 270.373 -1.72695 239.951 PRESSAVG: 46810000 -21.5549 48.9365 -18.2378 48.9365 -3.05215 43.8837 -18.2378 43.8837 13.4954 GPRESSAVG: 46810000 -19.8482 48.7584 -18.0924 48.5339 -2.48231 44.6466 -19.7881 44.6165 12.5107 TIMING: 46810000 CPU: 49668.6, 0.00849122/step Wall: 49668.6, 0.00849122/step, 7.52416 hours remaining, 3851.933594 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: 46810000 1951.6790 10323.5440 6824.3713 83.6461 -67662.2725 -662.9836 0.0000 0.0000 22007.1868 -27134.8290 310.9947 -49142.0159 -26966.0479 310.6923 -14.4681 13.5376 310704.2950 -3.7039 -3.2733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46810000 PRESSURE: 46810500 -549.611 351.116 141.694 351.116 -566.076 40.5768 141.694 40.5768 -415.159 GPRESSURE: 46810500 -317.834 193.482 49.2964 335.404 -684.746 52.5205 201.434 272.948 -446.026 PRESSAVG: 46810500 74.506 -8.97692 -13.0711 -8.97692 -43.9368 -19.7193 -13.0711 -19.7193 -9.99631 GPRESSAVG: 46810500 75.8483 -8.30571 -12.5317 -8.09432 -42.9354 -18.8502 -13.3182 -18.1273 -9.238 TIMING: 46810500 CPU: 49672.7, 0.00838156/step Wall: 49672.7, 0.00838156/step, 7.42583 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46810500 1862.8525 10320.1082 6895.5496 77.7009 -67787.1291 -453.4856 0.0000 0.0000 22000.0415 -27084.3621 310.8937 -49084.4036 -26914.2203 310.8110 -510.2821 -482.8689 312728.9579 6.8576 7.8916 PRESSURE: 46811000 -55.7942 -28.1556 -356.527 -28.1556 45.6992 -131.33 -356.527 -131.33 -116.151 GPRESSURE: 46811000 27.7674 -307.39 -299.417 -26.0528 114.798 -195.258 -260.262 -32.2579 -191.05 PRESSAVG: 46811000 0.590961 -6.53438 16.1341 -6.53438 -38.8901 -29.9642 16.1341 -29.9642 -7.63668 GPRESSAVG: 46811000 1.20663 -6.55836 15.0383 -7.13336 -38.5695 -30.7656 15.5525 -29.5048 -6.68154 TIMING: 46811000 CPU: 49676.9, 0.00830703/step Wall: 49676.9, 0.00830703/step, 7.35864 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46811000 1906.5175 10264.7265 6844.0739 76.4745 -67639.7350 -659.5732 0.0000 0.0000 22375.6122 -26831.9037 316.2011 -49207.5159 -26653.8622 311.6681 -42.0820 -16.1617 310102.6283 -15.3119 -14.6815 PRESSURE: 46811500 135.302 280.799 234.342 280.799 -38.0108 189.087 234.342 189.087 -68.5578 GPRESSURE: 46811500 234.255 208.007 198.017 161.313 -69.5424 208.687 268.777 266.624 -135.737 PRESSAVG: 46811500 9.05738 13.843 -34.3967 13.843 28.3614 42.9607 -34.3967 42.9607 -3.80676 GPRESSAVG: 46811500 9.10591 15.3182 -35.0626 14.0903 27.1334 41.6532 -33.6225 44.6274 -3.87489 TIMING: 46811500 CPU: 49681.1, 0.00832134/step Wall: 49681.1, 0.00832133/step, 7.37016 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46811500 1892.0408 10268.2824 6844.8623 84.4462 -67650.0031 -536.0323 0.0000 0.0000 21851.4603 -27244.9435 308.7940 -49096.4037 -27071.5299 310.2848 9.5777 9.6585 311298.1480 11.2040 10.7882 LDB: ============= START OF LOAD BALANCING ============== 49683.3 LDB: ============== END OF LOAD BALANCING =============== 49683.3 LDB: =============== DONE WITH MIGRATION ================ 49683.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49683.6 LDB: Largest compute 952 load 0.043877 is 14.8% of average load 0.296607 LDB: Average compute 0.010217 is 3.4% of average load 0.296607 LDB: TIME 49683.6 LOAD: AVG 0.296607 MAX 0.322112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49683.6 LOAD: AVG 0.296607 MAX 0.322112 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49683.6 LOAD: AVG 0.296607 MAX 0.312197 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49683.6 LDB: =============== DONE WITH MIGRATION ================ 49683.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46812000 -384.626 -56.0553 -1.75358 -56.0553 240.622 -307.156 -1.75358 -307.156 -107.023 GPRESSURE: 46812000 -319.241 -191.639 18.6622 -35.9305 222.367 -54.2378 102.038 -104.443 18.0853 PRESSAVG: 46812000 -45.3189 -10.0791 -1.01934 -10.0791 43.059 3.70756 -1.01934 3.70756 19.2349 GPRESSAVG: 46812000 -44.706 -11.6172 -1.79426 -8.61097 42.5061 4.59507 -1.43617 3.01081 18.734 TIMING: 46812000 CPU: 49685.3, 0.00840393/step Wall: 49685.3, 0.00840393/step, 7.44215 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46812000 1819.4509 10323.5971 6832.7422 83.6325 -67810.3934 -671.0283 0.0000 0.0000 21857.2114 -27564.7876 308.8753 -49421.9990 -27396.6562 309.5110 -83.6756 -26.2631 311332.1588 5.6583 5.5113 PRESSURE: 46812500 405.7 284.069 64.3267 284.069 71.4131 -280.287 64.3267 -280.287 -126.509 GPRESSURE: 46812500 289.101 362.758 30.7589 158.684 169.548 -327.534 221.746 -26.1743 -61.2358 PRESSAVG: 46812500 -16.8095 -96.4682 20.8163 -96.4682 13.0434 -25.0752 20.8163 -25.0752 31.1908 GPRESSAVG: 46812500 -17.113 -95.3646 21.2324 -96.5334 15.8581 -23.4073 20.5088 -25.8612 31.6075 TIMING: 46812500 CPU: 49689.4, 0.00834721/step Wall: 49689.4, 0.00834721/step, 7.39076 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46812500 1888.6406 10480.3931 6823.9365 78.3980 -68032.6583 -562.5831 0.0000 0.0000 21871.6089 -27452.2642 309.0787 -49323.8732 -27293.1751 309.4044 116.8680 132.4711 310069.6022 9.1416 10.1175 PRESSURE: 46813000 387.109 1.7401 -115.082 1.7401 -61.2986 -95.8254 -115.082 -95.8254 732.79 GPRESSURE: 46813000 567.179 81.2923 -26.1429 99.9134 -203.805 85.8231 -197.838 -99.8742 704.196 PRESSAVG: 46813000 -9.97923 52.4332 41.6242 52.4332 -5.12573 -7.37559 41.6242 -7.37559 2.60402 GPRESSAVG: 46813000 -8.45789 52.1289 40.6489 50.9072 -7.11925 -7.1756 41.5483 -7.10602 3.10035 TIMING: 46813000 CPU: 49693.6, 0.00837608/step Wall: 49693.6, 0.00837608/step, 7.41515 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46813000 1862.7205 10411.4266 6864.0189 77.7749 -67986.4065 -525.0957 0.0000 0.0000 21729.5505 -27566.0107 307.0713 -49295.5612 -27403.3565 309.3621 352.8665 355.8569 311089.8389 -4.1670 -4.1589 LDB: ============= START OF LOAD BALANCING ============== 49696.7 LDB: ============== END OF LOAD BALANCING =============== 49696.7 LDB: =============== DONE WITH MIGRATION ================ 49696.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49697 LDB: Largest compute 754 load 0.045745 is 15.4% of average load 0.297250 LDB: Average compute 0.010225 is 3.4% of average load 0.297250 LDB: TIME 49697 LOAD: AVG 0.29725 MAX 0.32246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49697 LOAD: AVG 0.29725 MAX 0.32246 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49697 LOAD: AVG 0.29725 MAX 0.313282 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49697 LDB: =============== DONE WITH MIGRATION ================ 49697 Info: useSync: 1 useProxySync: 0 PRESSURE: 46813500 -42.8177 -198.513 -251.607 -198.513 801.213 -61.0125 -251.607 -61.0125 122.357 GPRESSURE: 46813500 -14.5502 -302.154 -179.466 -24.4088 792.711 -157.007 -217.355 91.6239 107.443 PRESSAVG: 46813500 -116.728 53.7483 -40.0516 53.7483 73.4611 66.8942 -40.0516 66.8942 27.1696 GPRESSAVG: 46813500 -116.814 52.3631 -40.5876 52.1918 72.3156 66.921 -40.805 66.7939 25.593 TIMING: 46813500 CPU: 49697.8, 0.00842439/step Wall: 49697.8, 0.00842438/step, 7.45675 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46813500 1813.0740 10268.9471 6797.8515 84.8358 -67842.2641 -602.8255 0.0000 0.0000 22158.8359 -27321.5453 313.1377 -49480.3812 -27143.2299 310.3150 293.5839 295.2014 309944.8294 -5.3657 -6.3019 PRESSURE: 46814000 510.055 257.499 -143.635 257.499 176.563 -216.225 -143.635 -216.225 88.7176 GPRESSURE: 46814000 502.93 165.37 -207.387 159.273 174.514 -176.911 -14.9872 -165.712 146.62 PRESSAVG: 46814000 -4.01048 24.0084 28.1263 24.0084 -22.0007 -2.79338 28.1263 -2.79338 3.86256 GPRESSAVG: 46814000 -4.30057 26.1999 28.4113 22.6326 -20.2106 -5.77506 29.563 -3.20664 3.92575 TIMING: 46814000 CPU: 49702, 0.00840987/step Wall: 49702, 0.00840987/step, 7.44274 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46814000 1884.5645 10247.7292 6868.8993 74.0665 -67806.2346 -653.6240 0.0000 0.0000 21855.7916 -27528.8074 308.8552 -49384.5990 -27359.4372 310.2799 258.4452 274.6881 309871.0381 -7.3829 -6.8618 PRESSURE: 46814500 -357.783 416.673 332.142 416.673 -129.294 -368.268 332.142 -368.268 274.421 GPRESSURE: 46814500 -176.888 327.815 402.27 405.347 -95.8497 -242.891 195.576 -0.879376 110.837 PRESSAVG: 46814500 -69.8837 -4.37602 -13.4137 -4.37602 37.7167 -67.8898 -13.4137 -67.8898 -2.18848 GPRESSAVG: 46814500 -70.4862 -3.99708 -13.9165 -3.92171 37.822 -68.8963 -13.9796 -66.0345 -1.50838 TIMING: 46814500 CPU: 49706.3, 0.00844019/step Wall: 49706.3, 0.00844019/step, 7.46839 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46814500 1914.1108 10324.6364 6860.1438 82.3267 -67716.8260 -669.2740 0.0000 0.0000 21895.7339 -27309.1484 309.4197 -49204.8823 -27142.3730 309.7359 -70.8853 -53.9669 311028.8427 -11.4518 -11.3908 LDB: ============= START OF LOAD BALANCING ============== 49710.2 LDB: ============== END OF LOAD BALANCING =============== 49710.2 LDB: =============== DONE WITH MIGRATION ================ 49710.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49710.5 LDB: Largest compute 1378 load 0.040481 is 13.6% of average load 0.298018 LDB: Average compute 0.010240 is 3.4% of average load 0.298018 LDB: TIME 49710.5 LOAD: AVG 0.298018 MAX 0.325423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49710.5 LOAD: AVG 0.298018 MAX 0.325423 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49710.5 LOAD: AVG 0.298018 MAX 0.313829 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49710.5 LDB: =============== DONE WITH MIGRATION ================ 49710.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46815000 -134.01 195.227 -30.5834 195.227 430.871 -202.39 -30.5834 -202.39 325.271 GPRESSURE: 46815000 -69.1741 35.1781 -221.006 156.694 299.622 -183.22 246.554 -221.663 453.877 PRESSAVG: 46815000 -38.2276 14.601 35.2969 14.601 58.276 -6.31897 35.2969 -6.31897 19.5325 GPRESSAVG: 46815000 -35.7867 13.2859 34.7383 15.647 55.827 -5.1746 34.3269 -5.7556 22.4236 TIMING: 46815000 CPU: 49710.5, 0.00841165/step Wall: 49710.5, 0.00841165/step, 7.44198 hours remaining, 3851.933594 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: 46815000 1843.4456 10481.6001 6941.8266 68.0553 -67934.0867 -517.7336 0.0000 0.0000 21826.1410 -27290.7516 308.4362 -49116.8926 -27117.9324 309.7802 207.3772 228.1082 310155.3239 13.1937 14.1546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46815000 WRITING COORDINATES TO DCD FILE AT STEP 46815000 WRITING COORDINATES TO RESTART FILE AT STEP 46815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46815500 26.2082 382.73 -280.427 382.73 -55.6035 196.394 -280.427 196.394 -62.1267 GPRESSURE: 46815500 -64.6907 429.301 -342.057 317.167 -26.0041 70.7299 -404.547 325.216 81.8183 PRESSAVG: 46815500 -14.8939 62.7076 -27.9126 62.7076 -11.3632 -28.0582 -27.9126 -28.0582 12.6695 GPRESSAVG: 46815500 -14.6386 64.8163 -27.0863 62.9389 -10.0384 -25.6885 -27.4559 -28.2432 12.814 TIMING: 46815500 CPU: 49714.7, 0.00840438/step Wall: 49714.7, 0.00840438/step, 7.43437 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46815500 1826.9147 10576.6360 6870.3313 90.7680 -67997.2468 -542.4283 0.0000 0.0000 21746.7646 -27428.2606 307.3145 -49175.0252 -27270.5689 309.6722 -30.5073 -2.9588 309655.5548 -4.5292 -3.9543 PRESSURE: 46816000 179.48 216.954 -124.727 216.954 339.319 -39.3451 -124.727 -39.3451 299.217 GPRESSURE: 46816000 204.491 364.501 -230.152 293.792 338.291 -40.5392 -213.475 190.556 343.129 PRESSAVG: 46816000 -49.2836 84.717 65.3268 84.717 57.1991 41.581 65.3268 41.581 -4.3133 GPRESSAVG: 46816000 -47.5391 83.593 66.012 86.9953 56.5423 39.0376 65.0142 43.4385 -3.98454 TIMING: 46816000 CPU: 49718.9, 0.00837118/step Wall: 49718.9, 0.00837118/step, 7.40385 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46816000 1897.1707 10390.8303 6843.8408 91.0315 -68061.6836 -478.8765 0.0000 0.0000 21979.4689 -27338.2179 310.6030 -49317.6868 -27164.2009 309.8173 272.6718 295.3038 309254.4268 1.2007 1.6729 LDB: ============= START OF LOAD BALANCING ============== 49723.6 LDB: ============== END OF LOAD BALANCING =============== 49723.6 LDB: =============== DONE WITH MIGRATION ================ 49723.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49723.9 LDB: Largest compute 140 load 0.040666 is 13.7% of average load 0.296604 LDB: Average compute 0.010209 is 3.4% of average load 0.296604 LDB: TIME 49723.9 LOAD: AVG 0.296604 MAX 0.32175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49723.9 LOAD: AVG 0.296604 MAX 0.32175 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49723.9 LOAD: AVG 0.296604 MAX 0.312152 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49723.9 LDB: =============== DONE WITH MIGRATION ================ 49723.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46816500 -130.094 -360.815 -32.1671 -360.815 88.549 369.383 -32.1671 369.383 -367.766 GPRESSURE: 46816500 -86.6846 -99.0047 -143.668 -190.928 -140.193 240.556 91.6164 513.076 -144.446 PRESSAVG: 46816500 -6.44906 56.4337 -32.0984 56.4337 41.9063 -7.84624 -32.0984 -7.84624 -7.39627 GPRESSAVG: 46816500 -9.04997 58.1037 -31.2856 55.2399 43.2985 -5.79856 -31.4309 -8.50499 -7.18502 TIMING: 46816500 CPU: 49723, 0.00837498/step Wall: 49723, 0.00837498/step, 7.40604 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46816500 1858.7818 10301.2901 6831.5915 78.7508 -67726.7893 -663.1618 0.0000 0.0000 22035.1058 -27284.4312 311.3892 -49319.5371 -27106.0651 311.0176 -136.4372 -123.7743 311797.1205 9.3537 9.0212 PRESSURE: 46817000 -590.548 9.84719 -250.535 9.84719 -133.268 -169.736 -250.535 -169.736 -301.503 GPRESSURE: 46817000 -490.341 -59.374 -453.894 -223.978 -153.06 -195.816 -197.941 -263.104 -267.26 PRESSAVG: 46817000 -20.2164 38.8757 -10.9992 38.8757 46.0508 8.26926 -10.9992 8.26926 -11.6494 GPRESSAVG: 46817000 -17.6033 38.5801 -11.8555 39.5087 45.8873 8.34885 -12.2076 9.48214 -10.162 TIMING: 46817000 CPU: 49727.2, 0.00837297/step Wall: 49727.2, 0.00837297/step, 7.4031 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46817000 1933.4792 10402.6705 6843.0003 83.2839 -67664.3591 -643.1950 0.0000 0.0000 22011.1966 -27033.9237 311.0513 -49045.1203 -26869.8842 310.2460 -341.7732 -303.5538 311076.6603 4.7283 6.0407 PRESSURE: 46817500 -331.649 218.74 365.875 218.74 -117.723 190.816 365.875 190.816 -150.538 GPRESSURE: 46817500 -272.087 194.896 147.306 226.259 -88.6937 126.74 384.649 -46.6709 -208.975 PRESSAVG: 46817500 45.1355 36.586 -19.5083 36.586 7.54363 7.73786 -19.5083 7.73786 24.0879 GPRESSAVG: 46817500 44.7751 35.2008 -19.1066 37.3511 8.55862 6.42093 -19.5995 9.28394 22.855 TIMING: 46817500 CPU: 49731.4, 0.00842146/step Wall: 49731.4, 0.00842146/step, 7.44481 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46817500 1891.9444 10440.5830 6837.1431 80.4330 -67939.1537 -629.3067 0.0000 0.0000 22029.9280 -27288.4287 311.3160 -49318.3568 -27113.9024 312.8289 -199.9699 -189.9188 309571.5939 25.5890 25.3962 LDB: ============= START OF LOAD BALANCING ============== 49737 LDB: ============== END OF LOAD BALANCING =============== 49737 LDB: =============== DONE WITH MIGRATION ================ 49737 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49737.4 LDB: Largest compute 134 load 0.042790 is 14.4% of average load 0.297690 LDB: Average compute 0.010221 is 3.4% of average load 0.297690 LDB: TIME 49737.4 LOAD: AVG 0.29769 MAX 0.324214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49737.4 LOAD: AVG 0.29769 MAX 0.324214 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49737.4 LOAD: AVG 0.29769 MAX 0.313914 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49737.4 LDB: =============== DONE WITH MIGRATION ================ 49737.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46818000 37.9033 262.843 191.861 262.843 -279.811 -180.377 191.861 -180.377 -495.793 GPRESSURE: 46818000 -25.2353 102.501 228.118 328.936 -150.166 -280.564 167.422 -54.6486 -448.087 PRESSAVG: 46818000 -54.4409 84.2651 -1.35596 84.2651 29.0796 -64.4175 -1.35596 -64.4175 -2.14339 GPRESSAVG: 46818000 -52.6428 85.3055 -1.89543 84.5401 30.4021 -64.2483 -2.32963 -64.8851 -3.19623 TIMING: 46818000 CPU: 49735.6, 0.00839896/step Wall: 49735.6, 0.00839897/step, 7.42375 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46818000 1922.9401 10388.3950 6820.5212 78.2094 -67729.6532 -653.3907 0.0000 0.0000 21806.0451 -27366.9332 308.1522 -49172.9782 -27200.9814 309.4025 -245.9004 -207.8293 311834.1574 -9.1682 -8.4790 PRESSURE: 46818500 -219.626 -89.1548 101.889 -89.1548 -479.794 -113.913 101.889 -113.913 252.415 GPRESSURE: 46818500 -172.248 -26.877 169.387 91.333 -383.518 -185.164 188.334 -135.467 158.18 PRESSAVG: 46818500 -40.3779 60.9905 -11.3898 60.9905 57.8354 33.7814 -11.3898 33.7814 -14.0511 GPRESSAVG: 46818500 -40.5681 61.4684 -12.9383 61.2712 56.4197 33.7162 -8.52479 30.9655 -13.8557 TIMING: 46818500 CPU: 49739.8, 0.00839081/step Wall: 49739.8, 0.00839081/step, 7.41538 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46818500 1915.3656 10256.5134 6877.2033 79.9625 -67999.6509 -374.0296 0.0000 0.0000 21969.5294 -27275.1064 310.4625 -49244.6358 -27096.0226 310.0882 -149.0017 -132.5286 312867.3857 1.1355 0.6653 PRESSURE: 46819000 27.5658 111.221 149.67 111.221 -408.251 -171.503 149.67 -171.503 96.8261 GPRESSURE: 46819000 102.03 202.792 143.755 126.358 -351.794 -169.816 -112.637 -110.7 20.7067 PRESSAVG: 46819000 -13.8766 44.1273 -3.5458 44.1273 -29.4815 -12.6329 -3.5458 -12.6329 -16.233 GPRESSAVG: 46819000 -15.2086 43.1743 -2.82078 42.7464 -29.7547 -13.3817 -4.81296 -11.5743 -15.4158 TIMING: 46819000 CPU: 49744, 0.00839112/step Wall: 49744, 0.00839111/step, 7.41448 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46819000 1885.4185 10412.1626 6843.1408 83.3020 -67923.3613 -472.9453 0.0000 0.0000 22174.9782 -26997.3046 313.3658 -49172.2827 -26830.9096 311.0818 -94.6196 -76.3522 313042.0873 -19.8637 -20.1264 PRESSURE: 46819500 -409.738 159.21 -11.563 159.21 -221.001 9.29711 -11.563 9.29711 -397.353 GPRESSURE: 46819500 -535.896 133.722 -51.3532 45.7573 -99.309 -96.5653 150.847 -211.549 -404.663 PRESSAVG: 46819500 73.0034 70.2539 -16.4573 70.2539 -66.2758 6.7711 -16.4573 6.7711 -20.4698 GPRESSAVG: 46819500 71.9182 72.7878 -16.4608 66.8745 -66.3947 9.09947 -14.6688 5.15575 -19.3917 TIMING: 46819500 CPU: 49748.2, 0.00840689/step Wall: 49748.2, 0.0084069/step, 7.42726 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46819500 1938.9099 10431.5203 6886.8460 82.1927 -67573.4827 -858.0214 0.0000 0.0000 22003.9284 -27088.1067 310.9486 -49092.0352 -26914.0696 311.7127 -342.6972 -346.6229 310698.0349 -4.5807 -4.6227 LDB: ============= START OF LOAD BALANCING ============== 49750.5 LDB: ============== END OF LOAD BALANCING =============== 49750.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49750.5 LDB: ============= START OF LOAD BALANCING ============== 49750.8 LDB: Largest compute 952 load 0.040908 is 13.7% of average load 0.297572 LDB: Average compute 0.010254 is 3.4% of average load 0.297572 LDB: TIME 49750.8 LOAD: AVG 0.297572 MAX 0.329796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49750.8 LOAD: AVG 0.297572 MAX 0.329796 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49750.8 LOAD: AVG 0.297572 MAX 0.313622 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49750.8 LDB: =============== DONE WITH MIGRATION ================ 49750.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46820000 WRITING COORDINATES TO RESTART FILE AT STEP 46820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46820000 65.8219 -53.2128 112.207 -53.2128 264.25 -391.516 112.207 -391.516 -174.965 GPRESSURE: 46820000 195.057 -64.3684 36.7379 -75.2252 209.975 -307.077 88.5262 -89.4434 -233.867 PRESSAVG: 46820000 34.0089 50.5532 45.1916 50.5532 -47.4457 53.6324 45.1916 53.6324 -30.6014 GPRESSAVG: 46820000 33.3082 50.3383 43.8072 48.091 -47.6713 52.2801 42.6467 54.2539 -28.6547 TIMING: 46820000 CPU: 49752.5, 0.00845337/step Wall: 49752.5, 0.00845337/step, 7.46714 hours remaining, 3851.933594 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: 46820000 1916.1992 10417.5291 6866.1113 72.2448 -67810.7180 -632.0804 0.0000 0.0000 21979.7413 -27190.9725 310.6068 -49170.7139 -27027.6211 311.0366 51.7024 57.0551 309105.5078 -14.6794 -14.3393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46820000 PRESSURE: 46820500 289.184 176.822 -191.105 176.822 431.65 422.021 -191.105 422.021 -487.511 GPRESSURE: 46820500 264.211 261.693 -196.312 164.028 491.753 438.97 -218.78 441.215 -464.259 PRESSAVG: 46820500 33.2014 28.7481 13.4746 28.7481 -8.0902 10.2453 13.4746 10.2453 9.97754 GPRESSAVG: 46820500 30.6992 28.9743 16.6893 30.1673 -5.43521 10.1924 17.1964 9.7001 9.31275 TIMING: 46820500 CPU: 49756.7, 0.00841991/step Wall: 49756.7, 0.00841991/step, 7.43642 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46820500 1856.7154 10377.8715 6807.7494 72.0304 -67595.4630 -753.9380 0.0000 0.0000 22067.9583 -27167.0760 311.8535 -49235.0343 -26990.1937 310.7397 77.7743 97.2351 310002.9706 11.6962 11.5256 PRESSURE: 46821000 436.23 -379.902 -187.087 -379.902 176.197 67.6542 -187.087 67.6542 590.476 GPRESSURE: 46821000 340.488 -210.096 -112.497 -179.453 266.116 138.998 -158.04 49.6612 624.323 PRESSAVG: 46821000 -57.9157 29.5706 -81.9987 29.5706 40.0414 48.5057 -81.9987 48.5057 35.7339 GPRESSAVG: 46821000 -56.9448 29.7705 -83.1306 29.513 39.0667 44.0758 -81.4886 49.5448 34.4916 TIMING: 46821000 CPU: 49760.8, 0.00835586/step Wall: 49760.8, 0.00835586/step, 7.37869 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46821000 1833.4853 10336.2124 6794.8698 73.5815 -67712.7941 -709.0474 0.0000 0.0000 21937.6242 -27446.0684 310.0116 -49383.6926 -27272.8417 309.8913 400.9677 410.3091 310056.8929 5.9532 5.5378 LDB: ============= START OF LOAD BALANCING ============== 49763.9 LDB: ============== END OF LOAD BALANCING =============== 49763.9 LDB: =============== DONE WITH MIGRATION ================ 49763.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49764.3 LDB: Largest compute 952 load 0.040781 is 13.7% of average load 0.297053 LDB: Average compute 0.010220 is 3.4% of average load 0.297053 LDB: TIME 49764.3 LOAD: AVG 0.297053 MAX 0.319129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49764.3 LOAD: AVG 0.297053 MAX 0.319129 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49764.3 LOAD: AVG 0.297053 MAX 0.313253 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49764.3 LDB: =============== DONE WITH MIGRATION ================ 49764.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46821500 766.184 -210.129 4.15045 -210.129 222.305 -192.508 4.15045 -192.508 -198.11 GPRESSURE: 46821500 677.76 -70.5956 -21.2133 -24.0665 100.243 -44.7262 -3.3345 -163.739 66.5327 PRESSAVG: 46821500 -15.6515 19.8513 36.367 19.8513 -12.5935 62.617 36.367 62.617 11.2229 GPRESSAVG: 46821500 -14.399 19.1883 38.193 20.0361 -14.3576 63.0858 36.9068 65.0412 11.5206 TIMING: 46821500 CPU: 49765.1, 0.00847568/step Wall: 49765.1, 0.00847568/step, 7.48332 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46821500 1837.9991 10410.8367 6834.4055 80.0065 -67574.3862 -746.2085 0.0000 0.0000 21812.5377 -27344.8092 308.2440 -49157.3469 -27179.4769 309.0196 263.4595 281.5120 309708.9622 -5.6741 -5.7453 PRESSURE: 46822000 213.685 359.373 -264.415 359.373 502.755 23.6595 -264.415 23.6595 -314.913 GPRESSURE: 46822000 104.463 169.689 -126.944 240.818 548.82 -30.0841 -285.599 175.456 -259.916 PRESSAVG: 46822000 -9.33775 27.2419 -1.25227 27.2419 22.809 34.2043 -1.25227 34.2043 34.917 GPRESSAVG: 46822000 -8.91927 27.3802 -0.473707 27.5371 23.9848 32.9779 -1.02006 35.4169 33.7102 TIMING: 46822000 CPU: 49769.3, 0.00845663/step Wall: 49769.3, 0.00845663/step, 7.46532 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46822000 1928.3415 10482.0670 6809.7502 69.7388 -67556.1381 -738.4678 0.0000 0.0000 22080.3146 -26924.3937 312.0281 -49004.7083 -26753.5389 311.5644 133.8424 131.1225 309799.6762 16.1294 16.2586 PRESSURE: 46822500 70.7114 -468.096 334.812 -468.096 -92.4559 94.4559 334.812 94.4559 789.204 GPRESSURE: 46822500 77.9814 -356.374 310.891 -450.266 117.749 -131.355 217.03 139.469 637.199 PRESSAVG: 46822500 7.67503 -3.55584 28.8291 -3.55584 62.0323 -38.7999 28.8291 -38.7999 27.9805 GPRESSAVG: 46822500 8.13208 -1.82976 27.3039 -3.55458 62.2857 -37.7356 27.3691 -37.6741 29.3925 TIMING: 46822500 CPU: 49773.5, 0.00844582/step Wall: 49773.5, 0.00844582/step, 7.45461 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46822500 1861.5615 10416.1786 6788.0583 87.1760 -67684.0570 -577.0599 0.0000 0.0000 22022.7206 -27085.4218 311.2142 -49108.1425 -26907.7548 310.8226 255.8198 277.6431 310005.6595 32.5626 33.2701 LDB: ============= START OF LOAD BALANCING ============== 49777.4 LDB: ============== END OF LOAD BALANCING =============== 49777.4 LDB: =============== DONE WITH MIGRATION ================ 49777.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49777.8 LDB: Largest compute 952 load 0.040042 is 13.5% of average load 0.296269 LDB: Average compute 0.010223 is 3.5% of average load 0.296269 LDB: TIME 49777.8 LOAD: AVG 0.296269 MAX 0.320805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49777.8 LOAD: AVG 0.296269 MAX 0.320805 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49777.8 LOAD: AVG 0.296269 MAX 0.312391 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49777.8 LDB: =============== DONE WITH MIGRATION ================ 49777.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46823000 390.349 4.05716 -133.34 4.05716 193.718 233.42 -133.34 233.42 89.2807 GPRESSURE: 46823000 220.18 207.428 -58.2149 3.44726 435.725 196.313 23.2692 253.096 112.354 PRESSAVG: 46823000 8.35659 -14.7409 12.3151 -14.7409 -21.5473 28.0995 12.3151 28.0995 25.1957 GPRESSAVG: 46823000 7.27843 -16.1035 11.9116 -15.6555 -20.5774 27.9256 14.7916 28.8437 25.6374 TIMING: 46823000 CPU: 49777.8, 0.00848063/step Wall: 49777.8, 0.00848063/step, 7.48416 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46823000 1851.7067 10330.2812 6811.3644 86.9831 -67817.6121 -507.8402 0.0000 0.0000 21925.0677 -27320.0492 309.8342 -49245.1170 -27146.2397 310.8107 224.4494 256.0863 310006.1749 4.0017 4.1128 PRESSURE: 46823500 197.268 201.862 72.6851 201.862 90.9141 -54.9201 72.6851 -54.9201 10.3671 GPRESSURE: 46823500 78.2656 221.042 71.2115 134.744 199.126 54.4502 4.70641 -218.485 70.9154 PRESSAVG: 46823500 -16.777 -23.1623 21.1615 -23.1623 34.0128 41.3339 21.1615 41.3339 -9.3336 GPRESSAVG: 46823500 -18.449 -22.1281 21.1224 -22.096 34.0484 39.7362 19.0095 39.9892 -10.5876 TIMING: 46823500 CPU: 49782, 0.00846117/step Wall: 49782, 0.00846117/step, 7.4658 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46823500 1868.9768 10419.3828 6844.4926 90.3517 -67747.4222 -542.9508 0.0000 0.0000 21828.1140 -27239.0551 308.4641 -49067.1691 -27073.3682 309.5396 99.5163 116.1022 310272.3122 2.6341 1.6706 PRESSURE: 46824000 87.6907 -178.485 245.108 -178.485 -174.423 3.9874 245.108 3.9874 -196.043 GPRESSURE: 46824000 176.432 -240.029 255.292 -11.948 -264.246 -100.095 260.147 212.031 -156.995 PRESSAVG: 46824000 -40.8728 54.6036 28.1212 54.6036 43.5285 48.7367 28.1212 48.7367 32.8868 GPRESSAVG: 46824000 -42.7766 54.0641 29.1751 56.3649 42.9257 48.4696 29.2931 49.0546 33.6414 TIMING: 46824000 CPU: 49786.2, 0.00837536/step Wall: 49786.2, 0.00837536/step, 7.38893 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46824000 1873.5645 10396.6924 6772.2604 73.4004 -67769.6432 -628.3830 0.0000 0.0000 21942.1064 -27340.0021 310.0750 -49282.1085 -27169.9772 310.1219 -94.2585 -81.6031 310298.2050 11.8475 11.2635 LDB: ============= START OF LOAD BALANCING ============== 49790.9 LDB: ============== END OF LOAD BALANCING =============== 49790.9 LDB: =============== DONE WITH MIGRATION ================ 49790.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49791.3 LDB: Largest compute 952 load 0.041934 is 14.1% of average load 0.298024 LDB: Average compute 0.010252 is 3.4% of average load 0.298024 LDB: TIME 49791.3 LOAD: AVG 0.298024 MAX 0.329719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49791.3 LOAD: AVG 0.298024 MAX 0.329719 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49791.3 LOAD: AVG 0.298024 MAX 0.314334 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49791.3 LDB: =============== DONE WITH MIGRATION ================ 49791.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46824500 262.498 311.327 -179.508 311.327 343.711 -151.732 -179.508 -151.732 -184.258 GPRESSURE: 46824500 229.629 244.789 23.5446 345.227 493.612 -72.1961 -329.619 -164.218 -243.755 PRESSAVG: 46824500 -26.3347 19.1932 -7.60688 19.1932 25.3153 45.9174 -7.60688 45.9174 -9.56669 GPRESSAVG: 46824500 -27.1086 19.7447 -9.06036 20.1777 28.3208 45.7576 -10.6097 46.5375 -11.6907 TIMING: 46824500 CPU: 49790.4, 0.00842084/step Wall: 49790.4, 0.00842084/step, 7.42788 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46824500 1879.2951 10468.8731 6842.4077 76.7573 -67779.7318 -606.0980 0.0000 0.0000 21893.1123 -27225.3842 309.3826 -49118.4966 -27050.7179 310.0150 140.6505 159.8287 310403.4857 -3.5287 -3.4928 WRITING COORDINATES TO DCD FILE AT STEP 46825000 WRITING COORDINATES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46825000 663.621 86.2213 129.519 86.2213 613.879 528.71 129.519 528.71 138.751 GPRESSURE: 46825000 583.191 97.0465 47.5287 139.461 570.57 384.769 82.3694 403.928 297.617 PRESSAVG: 46825000 -9.81478 -9.28227 3.32724 -9.28227 -21.8605 37.4619 3.32724 37.4619 2.11708 GPRESSAVG: 46825000 -9.80847 -9.26725 4.35786 -11.0138 -21.4894 35.2895 3.44765 40.2819 1.4263 TIMING: 46825000 CPU: 49794.6, 0.00844098/step Wall: 49794.6, 0.00844098/step, 7.44448 hours remaining, 3851.933594 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: 46825000 1888.3621 10464.6383 6790.4161 85.6800 -68019.6732 -487.5680 0.0000 0.0000 21955.0026 -27323.1421 310.2572 -49278.1447 -27146.9528 310.4875 472.0836 483.7926 310529.3255 -9.8527 -9.9572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46825000 PRESSURE: 46825500 46.4019 -9.29466 79.2337 -9.29466 73.3866 -262.811 79.2337 -262.811 399.151 GPRESSURE: 46825500 86.6351 -4.02274 70.8541 -100.5 39.1497 -215.734 -129.341 -184.87 484.226 PRESSAVG: 46825500 1.13082 -31.7176 11.998 -31.7176 -14.4185 69.1949 11.998 69.1949 -4.34918 GPRESSAVG: 46825500 0.259236 -33.4122 10.3423 -31.9239 -15.7358 68.3211 14.0067 69.2744 -3.51838 TIMING: 46825500 CPU: 49799, 0.00866785/step Wall: 49799, 0.00866785/step, 7.64336 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46825500 1876.4209 10312.7185 6859.7332 81.4449 -67761.5504 -581.6564 0.0000 0.0000 21953.5467 -27259.3426 310.2367 -49212.8893 -27086.6019 309.9082 172.9798 203.3370 309784.4556 -5.8790 -6.3317 LDB: ============= START OF LOAD BALANCING ============== 49804.6 LDB: ============== END OF LOAD BALANCING =============== 49804.6 LDB: =============== DONE WITH MIGRATION ================ 49804.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49804.9 LDB: Largest compute 952 load 0.042399 is 14.2% of average load 0.297565 LDB: Average compute 0.010240 is 3.4% of average load 0.297565 LDB: TIME 49804.9 LOAD: AVG 0.297565 MAX 0.322945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49804.9 LOAD: AVG 0.297565 MAX 0.322945 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49804.9 LOAD: AVG 0.297565 MAX 0.313572 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49804.9 LDB: =============== DONE WITH MIGRATION ================ 49804.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46826000 -171.808 -22.4663 -242.07 -22.4663 63.5938 -473.125 -242.07 -473.125 77.0005 GPRESSURE: 46826000 -194.741 -35.954 -178.865 -125.423 96.6219 -415.678 -299.284 -225.227 87.5971 PRESSAVG: 46826000 15.3888 7.12109 -22.1527 7.12109 5.69056 41.9646 -22.1527 41.9646 -3.1686 GPRESSAVG: 46826000 15.9421 7.16266 -20.6223 9.03218 5.56641 41.5778 -23.1698 38.8784 -2.93511 TIMING: 46826000 CPU: 49803.2, 0.00847134/step Wall: 49803.2, 0.00847134/step, 7.46889 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46826000 1913.3729 10384.6837 6849.4356 82.1949 -67597.3340 -730.9007 0.0000 0.0000 21862.1322 -27236.4154 308.9448 -49098.5476 -27061.0067 311.0751 -10.4045 -3.5072 311126.3245 5.9702 6.1911 PRESSURE: 46826500 -11.1166 -486.089 30.1884 -486.089 -101.113 297.193 30.1884 297.193 -27.0059 GPRESSURE: 46826500 -11.2611 -467.268 -83.7832 -658.382 -79.5062 234.017 -137.635 210.762 64.4615 PRESSAVG: 46826500 -12.007 -3.3192 26.7688 -3.3192 30.4402 20.3159 26.7688 20.3159 12.0071 GPRESSAVG: 46826500 -11.6737 -1.93216 25.4341 -3.04986 30.2222 20.0245 26.6705 23.2465 11.8553 TIMING: 46826500 CPU: 49807.4, 0.00835239/step Wall: 49807.4, 0.00835238/step, 7.36286 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46826500 1904.0679 10428.7861 6810.4991 77.2088 -67582.1891 -689.3731 0.0000 0.0000 21886.3101 -27164.6902 309.2865 -49051.0002 -26999.4256 311.0635 -46.4117 -8.7686 310124.8798 10.1468 10.1346 PRESSURE: 46827000 -380.42 76.9555 81.4951 76.9555 -286.296 102.294 81.4951 102.294 786.131 GPRESSURE: 46827000 -174.796 72.3651 -7.4705 -124.086 -131.118 161.256 -5.46835 155.009 527.547 PRESSAVG: 46827000 -0.125281 12.1745 68.333 12.1745 39.5762 -47.2417 68.333 -47.2417 -20.9717 GPRESSAVG: 46827000 -0.723846 10.25 68.4843 10.7336 37.4342 -44.7472 67.8723 -50.7999 -20.5882 TIMING: 46827000 CPU: 49811.5, 0.00834051/step Wall: 49811.5, 0.00834051/step, 7.35124 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46827000 1824.3035 10406.1716 6867.6586 85.6168 -67541.3954 -861.0859 0.0000 0.0000 21937.5446 -27281.1861 310.0105 -49218.7307 -27110.1513 310.3186 39.8051 73.8776 310613.0157 6.1597 5.3741 PRESSURE: 46827500 120.243 273.167 47.3075 273.167 302.452 88.1218 47.3075 88.1218 -194.647 GPRESSURE: 46827500 85.7191 286.88 -131.028 298.217 340.605 -1.18499 242.728 167.587 -108.885 PRESSAVG: 46827500 58.5892 -30.2923 13.3887 -30.2923 -102.416 -70.4756 13.3887 -70.4756 -22.3302 GPRESSAVG: 46827500 57.5099 -31.6238 12.2575 -29.5905 -102.673 -70.5746 12.0597 -70.6508 -22.0748 TIMING: 46827500 CPU: 49815.7, 0.00839673/step Wall: 49815.7, 0.00839673/step, 7.39962 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46827500 1822.4719 10488.6447 6818.3838 91.5845 -67541.4239 -742.7298 0.0000 0.0000 22043.8095 -27019.2594 311.5122 -49063.0688 -26852.9565 311.2519 76.0161 105.8132 309829.3277 -22.0524 -22.4125 LDB: ============= START OF LOAD BALANCING ============== 49818 LDB: ============== END OF LOAD BALANCING =============== 49818 LDB: =============== DONE WITH MIGRATION ================ 49818 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49818.3 LDB: Largest compute 130 load 0.040943 is 13.7% of average load 0.298283 LDB: Average compute 0.010259 is 3.4% of average load 0.298283 LDB: TIME 49818.3 LOAD: AVG 0.298283 MAX 0.32388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49818.3 LOAD: AVG 0.298283 MAX 0.32388 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49818.3 LOAD: AVG 0.298283 MAX 0.314391 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49818.3 LDB: =============== DONE WITH MIGRATION ================ 49818.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46828000 756.789 -252.953 -53.5001 -252.953 221.235 51.3121 -53.5001 51.3121 -109.377 GPRESSURE: 46828000 796.988 -229.195 -124.846 -272.909 278.268 14.5925 235.825 72.9171 -213.393 PRESSAVG: 46828000 -3.33633 -1.00137 20.4107 -1.00137 -15.7869 -43.0269 20.4107 -43.0269 5.89509 GPRESSAVG: 46828000 -3.1373 -1.9229 21.2327 1.73123 -16.1865 -42.3916 20.1332 -45.6688 6.45063 TIMING: 46828000 CPU: 49820, 0.00847916/step Wall: 49820, 0.00847916/step, 7.47108 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46828000 1793.4917 10324.4754 6844.7178 83.4195 -67430.4956 -852.3194 0.0000 0.0000 22071.3575 -27165.3533 311.9015 -49236.7107 -26996.3363 310.4927 289.5486 287.2878 310657.8187 -4.4094 -4.2910 PRESSURE: 46828500 -203.223 227.018 321.909 227.018 -578.306 -263.406 321.909 -263.406 -1014.16 GPRESSURE: 46828500 -211.374 325.748 185.5 183.285 -542.252 -368.189 236.408 -75.0029 -991.859 PRESSAVG: 46828500 -65.4638 2.71481 39.7668 2.71481 71.3462 -40.2937 39.7668 -40.2937 -7.4636 GPRESSAVG: 46828500 -64.1206 4.78161 38.9112 4.91681 70.4382 -40.7316 38.5058 -40.4128 -7.09657 TIMING: 46828500 CPU: 49824.2, 0.00843113/step Wall: 49824.2, 0.00843113/step, 7.42759 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46828500 1894.8493 10466.7012 6818.6446 91.3946 -67357.7201 -842.9349 0.0000 0.0000 21981.3997 -26947.6655 310.6303 -48929.0652 -26771.4001 310.6706 -598.5643 -581.8283 311795.9370 -0.5271 -0.2597 PRESSURE: 46829000 -432.037 281.13 -243.49 281.13 -525.973 214.966 -243.49 214.966 432.363 GPRESSURE: 46829000 -228.087 346.961 -284.375 243.854 -646.398 72.3148 -364.936 13.049 420.488 PRESSAVG: 46829000 -9.48459 28.7575 38.8815 28.7575 -58.5158 -61.649 38.8815 -61.649 -24.5825 GPRESSAVG: 46829000 -9.75147 29.4527 38.9423 30.018 -58.7882 -60.2927 37.9461 -61.415 -24.6133 TIMING: 46829000 CPU: 49828.4, 0.00837941/step Wall: 49828.4, 0.00837941/step, 7.38087 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46829000 1871.7507 10314.1353 6838.7431 87.8406 -67615.4514 -670.3012 0.0000 0.0000 21943.4791 -27229.8038 310.0944 -49173.2829 -27048.8660 310.4437 -175.2156 -151.3325 311122.9240 -30.8610 -31.0510 LDB: ============= START OF LOAD BALANCING ============== 49831.4 LDB: ============== END OF LOAD BALANCING =============== 49831.4 LDB: =============== DONE WITH MIGRATION ================ 49831.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49831.8 LDB: Largest compute 952 load 0.041739 is 14.0% of average load 0.297461 LDB: Average compute 0.010219 is 3.4% of average load 0.297461 LDB: TIME 49831.8 LOAD: AVG 0.297461 MAX 0.321928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49831.8 LOAD: AVG 0.297461 MAX 0.321928 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49831.8 LOAD: AVG 0.297461 MAX 0.313522 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49831.8 LDB: =============== DONE WITH MIGRATION ================ 49831.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46829500 368.745 86.7682 17.2255 86.7682 275.167 -229.119 17.2255 -229.119 144.94 GPRESSURE: 46829500 180.937 14.799 109.189 -91.5929 343.23 -163.422 46.3334 -503.927 344.068 PRESSAVG: 46829500 23.6021 32.468 -9.8856 32.468 -49.7185 -97.3537 -9.8856 -97.3537 -0.662572 GPRESSAVG: 46829500 22.6132 32.2315 -11.2121 33.1292 -48.5449 -98.9058 -7.833 -95.5459 -0.658574 TIMING: 46829500 CPU: 49832.6, 0.00842512/step Wall: 49832.6, 0.00842512/step, 7.41996 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46829500 1899.5979 10380.0689 6857.4909 81.5295 -67702.8345 -606.0603 0.0000 0.0000 21952.3060 -27137.9015 310.2191 -49090.2075 -26969.5140 310.2910 262.9504 289.4115 310495.3607 -8.9263 -8.8634 WRITING COORDINATES TO DCD FILE AT STEP 46830000 WRITING COORDINATES TO RESTART FILE AT STEP 46830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46830000 270.425 -21.1479 -3.4481 -21.1479 -49.0402 479.951 -3.4481 479.951 99.8492 GPRESSURE: 46830000 357.824 244.822 43.5255 180.175 34.6523 219.105 -9.31206 253.945 -5.08662 PRESSAVG: 46830000 -14.5724 36.7454 -8.58043 36.7454 -22.2462 -17.229 -8.58043 -17.229 -1.30837 GPRESSAVG: 46830000 -14.9946 38.2866 -7.68496 36.5423 -22.5294 -18.3118 -8.58954 -16.5229 -2.47545 TIMING: 46830000 CPU: 49836.8, 0.00842021/step Wall: 49836.8, 0.00842021/step, 7.41446 hours remaining, 3851.933594 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: 46830000 1912.4833 10386.9665 6825.1893 71.3856 -67512.1830 -638.1638 0.0000 0.0000 21908.0922 -27046.2299 309.5943 -48954.3221 -26866.6200 311.0950 107.0781 129.1297 312588.4861 -12.7090 -13.3331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46830000 PRESSURE: 46830500 466.191 -117.672 268.56 -117.672 -375.928 253.882 268.56 253.882 -272.683 GPRESSURE: 46830500 472.506 -231.12 428.647 79.5488 -262.432 254.117 289.538 403.762 -260.363 PRESSAVG: 46830500 32.8461 43.3397 31.7222 43.3397 -75.8596 -5.81024 31.7222 -5.81024 -24.5507 GPRESSAVG: 46830500 32.6442 44.5156 31.5021 43.375 -73.6598 -5.82986 29.2728 -7.22684 -23.2762 TIMING: 46830500 CPU: 49841, 0.00837251/step Wall: 49841, 0.00837251/step, 7.3713 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46830500 1890.2093 10461.0790 6818.1763 78.0721 -67385.4293 -650.2795 0.0000 0.0000 21882.4942 -26905.6779 309.2326 -48788.1721 -26734.8956 311.3417 -60.8067 -16.7631 311679.2003 -22.5214 -21.4306 LDB: ============= START OF LOAD BALANCING ============== 49844.9 LDB: ============== END OF LOAD BALANCING =============== 49844.9 LDB: =============== DONE WITH MIGRATION ================ 49844.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49845.3 LDB: Largest compute 130 load 0.039933 is 13.4% of average load 0.297800 LDB: Average compute 0.010280 is 3.5% of average load 0.297800 LDB: TIME 49845.3 LOAD: AVG 0.2978 MAX 0.319724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49845.3 LOAD: AVG 0.2978 MAX 0.319724 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49845.3 LOAD: AVG 0.2978 MAX 0.313705 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49845.3 LDB: =============== DONE WITH MIGRATION ================ 49845.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46831000 54.143 -204.896 -165.798 -204.896 -61.4291 -743.084 -165.798 -743.084 424.483 GPRESSURE: 46831000 -144.827 88.0017 8.93473 -268.71 205.592 -453.996 -301.438 -810.77 424.828 PRESSAVG: 46831000 -1.03507 56.632 -39.299 56.632 -30.2734 -48.0614 -39.299 -48.0614 -30.4658 GPRESSAVG: 46831000 0.652799 55.5232 -40.5132 55.8003 -31.4108 -48.6401 -37.2388 -47.6129 -29.1772 TIMING: 46831000 CPU: 49845.2, 0.00846129/step Wall: 49845.2, 0.00846129/step, 7.44829 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46831000 1839.9322 10328.1038 6890.2738 80.4398 -67678.7397 -629.3895 0.0000 0.0000 22013.4700 -27155.9096 311.0835 -49169.3796 -26986.1259 312.3914 139.0655 161.8643 309878.1898 -20.5914 -19.9784 PRESSURE: 46831500 -105.914 22.9362 -24.7339 22.9362 364.84 225.403 -24.7339 225.403 289.128 GPRESSURE: 46831500 118.81 -82.6323 -116.743 180.148 136.95 217.999 -38.9539 49.4133 377.534 PRESSAVG: 46831500 72.8344 -33.4909 13.1655 -33.4909 -20.3815 -78.6654 13.1655 -78.6654 -17.2731 GPRESSAVG: 46831500 71.358 -34.5344 15.1155 -31.8333 -21.0525 -79.9485 10.1803 -81.1717 -17.8669 TIMING: 46831500 CPU: 49849.4, 0.00843549/step Wall: 49849.4, 0.00843549/step, 7.42441 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46831500 1784.4826 10286.4240 6838.5964 85.9575 -67878.6680 -454.1497 0.0000 0.0000 21912.2277 -27425.1296 309.6528 -49337.3572 -27254.5262 310.3182 182.6847 211.0980 309409.0984 11.7266 10.8129 PRESSURE: 46832000 79.1364 107.9 288.566 107.9 -326.987 34.6718 288.566 34.6718 282.041 GPRESSURE: 46832000 101.303 102.182 425.064 118.975 -286.021 29.9213 57.0354 97.6862 316.335 PRESSAVG: 46832000 71.6257 -66.4016 -4.04135 -66.4016 -41.4556 -27.1081 -4.04135 -27.1081 -3.07463 GPRESSAVG: 46832000 73.1487 -68.1586 -3.07784 -67.6765 -42.2566 -27.5948 -5.63767 -27.3222 -2.59254 TIMING: 46832000 CPU: 49853.7, 0.00846163/step Wall: 49853.7, 0.00846163/step, 7.44623 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46832000 1874.5508 10290.9488 6744.6917 84.9269 -67954.6371 -551.8120 0.0000 0.0000 21969.8454 -27541.4855 310.4670 -49511.3310 -27367.6150 309.8168 11.3968 43.8724 309523.9288 9.0318 9.4332 LDB: ============= START OF LOAD BALANCING ============== 49858.4 LDB: ============== END OF LOAD BALANCING =============== 49858.4 LDB: =============== DONE WITH MIGRATION ================ 49858.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49858.8 LDB: Largest compute 952 load 0.040587 is 13.7% of average load 0.297238 LDB: Average compute 0.010235 is 3.4% of average load 0.297238 LDB: TIME 49858.8 LOAD: AVG 0.297238 MAX 0.324927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49858.8 LOAD: AVG 0.297238 MAX 0.324927 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49858.8 LOAD: AVG 0.297238 MAX 0.313531 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49858.8 LDB: =============== DONE WITH MIGRATION ================ 49858.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46832500 -205.94 196.819 -32.1499 196.819 -30.3969 144.79 -32.1499 144.79 -327.725 GPRESSURE: 46832500 -130.939 148.505 -82.5035 118.38 57.8223 53.2171 39.6312 129.755 -423.511 PRESSAVG: 46832500 12.2205 -21.4768 -14.0368 -21.4768 -26.951 14.5094 -14.0368 14.5094 13.9732 GPRESSAVG: 46832500 14.224 -22.1484 -12.7306 -21.6059 -24.4445 13.6461 -12.7084 14.3156 14.3806 TIMING: 46832500 CPU: 49857.9, 0.00839033/step Wall: 49857.9, 0.00839034/step, 7.38233 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46832500 1843.8752 10341.9758 6786.4063 90.9008 -67716.3044 -708.2874 0.0000 0.0000 21967.5883 -27393.8455 310.4351 -49361.4338 -27220.1954 309.5851 -188.0206 -165.5427 309926.2785 -0.2524 1.3867 PRESSURE: 46833000 -211.525 -74.1231 267.375 -74.1231 187.404 97.2658 267.375 97.2658 -108.551 GPRESSURE: 46833000 -235.8 -115.587 214.655 56.0219 199.44 151.066 259.927 122.832 -83.9347 PRESSAVG: 46833000 51.6996 -14.0909 62.257 -14.0909 -52.2245 54.307 62.257 54.307 3.14536 GPRESSAVG: 46833000 52.2216 -14.1587 63.5086 -16.4492 -51.1416 52.744 61.6815 54.1473 2.3426 TIMING: 46833000 CPU: 49862.1, 0.00841978/step Wall: 49862.1, 0.00841977/step, 7.40706 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46833000 1826.4892 10301.4195 6795.8030 73.9513 -67605.3851 -760.7355 0.0000 0.0000 21973.5879 -27394.8696 310.5199 -49368.4574 -27218.2607 309.7088 -44.2241 -40.0983 311540.3502 0.8735 1.1409 PRESSURE: 46833500 485.081 -57.6884 131.55 -57.6884 105.741 15.2266 131.55 15.2266 417.794 GPRESSURE: 46833500 405.113 -54.652 84.5322 -41.0582 169.522 7.22262 10.9237 -121.848 487.947 PRESSAVG: 46833500 80.8315 -28.2171 -17.0785 -28.2171 -65.3612 23.5875 -17.0785 23.5875 7.5541 GPRESSAVG: 46833500 80.4407 -28.1443 -16.6571 -26.2203 -65.1993 25.0545 -15.959 20.9055 8.43576 TIMING: 46833500 CPU: 49866.3, 0.00842841/step Wall: 49866.3, 0.00842841/step, 7.41349 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46833500 1880.5299 10431.1598 6799.9964 85.4113 -67510.7069 -746.7228 0.0000 0.0000 22019.5238 -27040.8085 311.1690 -49060.3323 -26866.2620 310.8069 336.2052 354.1938 310840.5653 7.6748 7.8924 LDB: ============= START OF LOAD BALANCING ============== 49871.9 LDB: ============== END OF LOAD BALANCING =============== 49871.9 LDB: =============== DONE WITH MIGRATION ================ 49871.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49872.2 LDB: Largest compute 952 load 0.040921 is 13.7% of average load 0.298367 LDB: Average compute 0.010258 is 3.4% of average load 0.298367 LDB: TIME 49872.2 LOAD: AVG 0.298367 MAX 0.324853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49872.2 LOAD: AVG 0.298367 MAX 0.324853 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49872.2 LOAD: AVG 0.298367 MAX 0.313759 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49872.2 LDB: =============== DONE WITH MIGRATION ================ 49872.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46834000 -476.756 146.73 4.04191 146.73 268.894 3.34097 4.04191 3.34097 -680.072 GPRESSURE: 46834000 -332.785 231.513 -71.5906 59.8988 129.36 16.3684 -220.232 -44.3971 -631.817 PRESSAVG: 46834000 33.6458 -59.6918 15.0725 -59.6918 -25.9024 15.0543 15.0725 15.0543 38.5637 GPRESSAVG: 46834000 34.5899 -60.5269 16.5394 -61.3811 -26.5539 15.1723 16.4037 14.1153 37.3541 TIMING: 46834000 CPU: 49870.5, 0.00844454/step Wall: 49870.5, 0.00844454/step, 7.4265 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46834000 1901.1678 10482.7881 6855.8637 83.3150 -67433.5813 -857.9982 0.0000 0.0000 21975.5698 -26992.8750 310.5479 -48968.4449 -26822.1246 311.7652 -295.9781 -278.4137 310517.1537 15.4357 15.1300 PRESSURE: 46834500 -471.63 122.278 -184.616 122.278 6.84563 -629.922 -184.616 -629.922 -14.7651 GPRESSURE: 46834500 -260.55 138.219 -275.88 175.344 121.456 -695.324 -254.4 -476.683 -217.766 PRESSAVG: 46834500 13.113 -17.3848 -19.8981 -17.3848 -23.1616 -0.177423 -19.8981 -0.177423 5.52474 GPRESSAVG: 46834500 11.9172 -18.7674 -20.2721 -16.2591 -20.0342 0.303975 -19.6777 0.0358197 4.32801 TIMING: 46834500 CPU: 49874.7, 0.00834401/step Wall: 49874.7, 0.00834401/step, 7.33693 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46834500 1869.6108 10299.8936 6847.1756 83.0249 -67410.2708 -891.8278 0.0000 0.0000 22181.4551 -27020.9385 313.4573 -49202.3936 -26853.8486 312.1463 -159.8498 -118.9534 310463.4408 -1.5079 -1.2630 WRITING COORDINATES TO DCD FILE AT STEP 46835000 WRITING COORDINATES TO RESTART FILE AT STEP 46835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46835000 365.813 248.611 157.229 248.611 196.232 284.968 157.229 284.968 -96.8366 GPRESSURE: 46835000 287.865 176.771 49.8936 254.586 191.703 265.501 330.765 157.431 40.081 PRESSAVG: 46835000 5.33844 -16.2744 -51.7786 -16.2744 -51.4977 -48.7603 -51.7786 -48.7603 -34.7088 GPRESSAVG: 46835000 4.36372 -15.4136 -54.1302 -19.4503 -51.4998 -48.3688 -52.9439 -49.3688 -34.3465 TIMING: 46835000 CPU: 49878.9, 0.008378/step Wall: 49878.9, 0.008378/step, 7.36566 hours remaining, 3851.933594 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: 46835000 1835.0280 10360.5163 6896.2848 90.5236 -67722.2001 -576.9377 0.0000 0.0000 21808.0767 -27308.7085 308.1809 -49116.7853 -27139.0448 310.9637 155.0693 173.2164 310988.5278 -26.9560 -27.1608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46835000 PRESSURE: 46835500 -807.683 -107.277 27.8663 -107.277 -413.556 -156.228 27.8663 -156.228 -712.735 GPRESSURE: 46835500 -580.037 -141.124 50.4704 -75.6641 -591.07 15.1754 94.3448 -167.262 -711.735 PRESSAVG: 46835500 33.5481 0.135225 48.197 0.135225 -83.743 17.329 48.197 17.329 14.619 GPRESSAVG: 46835500 31.8899 -3.14718 47.1398 2.3743 -85.7109 18.0674 48.2055 17.7301 17.7676 TIMING: 46835500 CPU: 49883, 0.00834909/step Wall: 49883, 0.00834909/step, 7.33908 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46835500 1874.2726 10315.5773 6867.7364 77.6733 -67699.7433 -812.6851 0.0000 0.0000 21832.1132 -27545.0555 308.5206 -49377.1687 -27379.3288 309.2422 -644.6580 -627.6141 311459.6646 -11.8587 -12.0178 LDB: ============= START OF LOAD BALANCING ============== 49885.3 LDB: ============== END OF LOAD BALANCING =============== 49885.3 LDB: =============== DONE WITH MIGRATION ================ 49885.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49885.6 LDB: Largest compute 952 load 0.040394 is 13.6% of average load 0.297853 LDB: Average compute 0.010225 is 3.4% of average load 0.297853 LDB: TIME 49885.6 LOAD: AVG 0.297853 MAX 0.322783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49885.6 LOAD: AVG 0.297853 MAX 0.322783 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49885.6 LOAD: AVG 0.297853 MAX 0.313967 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49885.6 LDB: =============== DONE WITH MIGRATION ================ 49885.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46836000 -278.592 -216.046 -68.3827 -216.046 488.918 34.8547 -68.3827 34.8547 382.936 GPRESSURE: 46836000 -96.6497 -189.385 -68.6391 -308.92 538.992 28.5932 -162.533 -83.2539 207.793 PRESSAVG: 46836000 10.9941 18.9164 41.7994 18.9164 -27.0109 21.68 41.7994 21.68 23.9571 GPRESSAVG: 46836000 11.0739 19.7244 41.2078 18.3469 -27.938 22.6138 41.4479 23.2064 21.7014 TIMING: 46836000 CPU: 49887.2, 0.00840467/step Wall: 49887.2, 0.00840466/step, 7.38677 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46836000 1837.7084 10336.7700 6843.0574 88.0024 -67740.3098 -677.9904 0.0000 0.0000 21945.2637 -27367.4983 310.1196 -49312.7620 -27198.1388 309.4108 197.7540 216.7115 310802.3208 2.6468 1.6124 PRESSURE: 46836500 -172.133 -181.391 -292.335 -181.391 -769.69 61.5371 -292.335 61.5371 -242.294 GPRESSURE: 46836500 -158.608 20.9287 -227.026 -105.457 -761.573 73.5166 -359.947 -27.2361 -263.055 PRESSAVG: 46836500 50.8202 -21.5361 11.4899 -21.5361 -15.3152 34.9108 11.4899 34.9108 -3.43461 GPRESSAVG: 46836500 50.9945 -21.0454 11.4174 -19.1196 -16.5098 34.358 11.7858 37.3405 -3.57866 TIMING: 46836500 CPU: 49891.5, 0.00849497/step Wall: 49891.5, 0.00849497/step, 7.46496 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46836500 1882.1086 10391.1884 6811.8082 79.4221 -67457.9959 -753.3969 0.0000 0.0000 22035.4161 -27011.4496 311.3936 -49046.8656 -26835.7052 310.4891 -394.7058 -394.4120 311639.0425 10.6901 10.3020 PRESSURE: 46837000 -67.5001 -127.599 190.757 -127.599 217.401 -6.4368 190.757 -6.4368 145.944 GPRESSURE: 46837000 -172.321 -220.866 112.367 -140.802 276.124 45.5289 82.9281 -27.6258 193.991 PRESSAVG: 46837000 14.8871 12.111 -25.1736 12.111 -48.891 35.2447 -25.1736 35.2447 8.36233 GPRESSAVG: 46837000 14.5972 12.4859 -27.8504 14.0062 -49.1187 37.3005 -24.4656 35.1654 6.27424 TIMING: 46837000 CPU: 49895.7, 0.00846086/step Wall: 49895.7, 0.00846085/step, 7.4338 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46837000 1847.2318 10444.7543 6829.5945 91.4395 -67596.1724 -605.8173 0.0000 0.0000 21873.2336 -27115.7359 309.1017 -48988.9696 -26939.8685 311.4175 98.6152 99.2647 311233.0612 -8.5472 -9.4158 LDB: ============= START OF LOAD BALANCING ============== 49898.8 LDB: ============== END OF LOAD BALANCING =============== 49898.8 LDB: =============== DONE WITH MIGRATION ================ 49898.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49899.1 LDB: Largest compute 754 load 0.040412 is 13.6% of average load 0.297710 LDB: Average compute 0.010247 is 3.4% of average load 0.297710 LDB: TIME 49899.1 LOAD: AVG 0.29771 MAX 0.320605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49899.1 LOAD: AVG 0.29771 MAX 0.320605 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49899.1 LOAD: AVG 0.29771 MAX 0.313978 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49899.1 LDB: =============== DONE WITH MIGRATION ================ 49899.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46837500 -580.201 20.5319 116.64 20.5319 -284.709 -171.116 116.64 -171.116 -309.881 GPRESSURE: 46837500 -435.688 90.9515 23.6823 -30.2217 -335.524 -117.882 59.9426 139.831 -333.653 PRESSAVG: 46837500 13.7819 -7.45663 -40.2923 -7.45663 4.55044 17.0925 -40.2923 17.0925 32.9745 GPRESSAVG: 46837500 13.6739 -8.21243 -41.2042 -8.46424 4.99018 16.3524 -40.6112 16.2489 32.1257 TIMING: 46837500 CPU: 49900, 0.00847908/step Wall: 49900, 0.00847909/step, 7.44864 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46837500 1937.9603 10451.6443 6796.2598 99.7852 -67810.7052 -692.1452 0.0000 0.0000 21957.0107 -27260.1901 310.2856 -49217.2008 -27084.1282 310.9909 -391.5967 -368.2887 309559.9614 17.1023 16.9299 PRESSURE: 46838000 -360.56 -494.759 -80.8272 -494.759 -31.7982 -197.422 -80.8272 -197.422 48.3628 GPRESSURE: 46838000 -59.4901 -299.628 -161.763 -343.638 -143.934 -208.722 -116.909 -295.588 -39.1416 PRESSAVG: 46838000 5.11954 3.80928 -11.2252 3.80928 -21.0715 2.55637 -11.2252 2.55637 -17.8638 GPRESSAVG: 46838000 5.5105 5.07505 -11.3137 3.39323 -24.522 1.70633 -11.912 3.0337 -16.9816 TIMING: 46838000 CPU: 49904.2, 0.00848165/step Wall: 49904.2, 0.00848165/step, 7.44971 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46838000 1884.9288 10432.3908 6818.7731 85.9129 -67653.8588 -729.4410 0.0000 0.0000 22091.1921 -27070.1021 312.1818 -49161.2942 -26899.0081 311.1498 -114.6650 -80.8554 310281.3184 -11.2719 -11.9977 PRESSURE: 46838500 -156.922 218.279 -339.982 218.279 262.242 174.434 -339.982 174.434 149.876 GPRESSURE: 46838500 -128.778 -17.0609 -389.668 210.139 303.876 123.164 -323.209 311.848 105.282 PRESSAVG: 46838500 16.5434 53.0034 -6.28083 53.0034 18.1454 10.8993 -6.28083 10.8993 26.1127 GPRESSAVG: 46838500 16.6802 50.9719 -6.32784 52.7393 17.5864 10.5728 -4.87201 10.702 26.137 TIMING: 46838500 CPU: 49908.5, 0.00850088/step Wall: 49908.5, 0.00850088/step, 7.46543 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46838500 1920.3911 10432.1323 6804.9591 69.9194 -67528.8616 -918.7668 0.0000 0.0000 22106.1025 -27114.1241 312.3925 -49220.2265 -26938.1698 311.3064 85.0653 93.4600 309954.0914 20.2672 20.1345 LDB: ============= START OF LOAD BALANCING ============== 49912.4 LDB: ============== END OF LOAD BALANCING =============== 49912.4 LDB: =============== DONE WITH MIGRATION ================ 49912.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49912.7 LDB: Largest compute 754 load 0.040900 is 13.7% of average load 0.297568 LDB: Average compute 0.010255 is 3.4% of average load 0.297568 LDB: TIME 49912.7 LOAD: AVG 0.297568 MAX 0.323834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49912.7 LOAD: AVG 0.297568 MAX 0.323834 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49912.7 LOAD: AVG 0.297568 MAX 0.313657 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49912.7 LDB: =============== DONE WITH MIGRATION ================ 49912.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46839000 607.301 -48.5782 -435.185 -48.5782 -28.4961 360.848 -435.185 360.848 -8.71473 GPRESSURE: 46839000 474.743 -131.566 -241.221 -105.866 -43.3624 336.906 -417.701 231.615 170.061 PRESSAVG: 46839000 40.4547 59.9513 -23.3922 59.9513 -53.162 41.444 -23.3922 41.444 30.6357 GPRESSAVG: 46839000 41.0916 60.1399 -23.5186 60.2266 -53.2609 44.8007 -25.946 41.3618 30.2167 TIMING: 46839000 CPU: 49912.7, 0.00847337/step Wall: 49912.7, 0.00847337/step, 7.44009 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46839000 1920.5537 10393.2580 6842.1488 81.2276 -67727.5022 -564.8749 0.0000 0.0000 22052.1687 -27003.0203 311.6303 -49055.1890 -26835.5260 311.8997 190.0299 200.4806 310163.7361 5.9762 6.0158 PRESSURE: 46839500 -180.375 -184.64 27.9279 -184.64 333.048 -105.308 27.9279 -105.308 -144.733 GPRESSURE: 46839500 -103.571 -149.762 -17.3586 -182.782 307.545 1.0322 -114.546 -164.207 -148.049 PRESSAVG: 46839500 29.0374 -2.6528 -1.52754 -2.6528 19.3049 -34.4952 -1.52754 -34.4952 27.918 GPRESSAVG: 46839500 29.6364 -3.57523 -2.65474 -3.07662 19.6649 -34.7826 -0.95478 -33.6116 26.515 TIMING: 46839500 CPU: 49916.9, 0.00848273/step Wall: 49916.9, 0.00848273/step, 7.44713 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46839500 1837.0935 10309.9365 6838.1707 87.5945 -67670.0437 -862.8295 0.0000 0.0000 21988.3905 -27471.6876 310.7290 -49460.0781 -27292.7337 310.9190 2.6464 18.6419 310325.0121 25.4201 25.2721 WRITING COORDINATES TO DCD FILE AT STEP 46840000 WRITING COORDINATES TO RESTART FILE AT STEP 46840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46840000 64.21 -230.667 -479.401 -230.667 -622.8 338.072 -479.401 338.072 -211.19 GPRESSURE: 46840000 -28.4682 -380.76 -359.719 -211.637 -491.203 101.772 -357.626 319.673 -153.482 PRESSAVG: 46840000 45.3451 16.3253 -45.4389 16.3253 -37.0621 -66.5535 -45.4389 -66.5535 -11.3117 GPRESSAVG: 46840000 45.7119 15.8636 -46.9666 15.4492 -38.5238 -67.2131 -44.9876 -69.3786 -9.39958 TIMING: 46840000 CPU: 49921.2, 0.00845313/step Wall: 49921.2, 0.00845313/step, 7.41997 hours remaining, 3851.933594 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: 46840000 1824.1318 10479.3811 6859.2932 91.4175 -67646.7039 -750.1850 0.0000 0.0000 21817.6365 -27325.0288 308.3160 -49142.6652 -27164.7166 309.3139 -256.5934 -224.3843 309871.2074 -1.0096 -0.7372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46840000 LDB: ============= START OF LOAD BALANCING ============== 49925.9 LDB: ============== END OF LOAD BALANCING =============== 49925.9 LDB: =============== DONE WITH MIGRATION ================ 49925.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49926.3 LDB: Largest compute 952 load 0.041370 is 13.9% of average load 0.298215 LDB: Average compute 0.010269 is 3.4% of average load 0.298215 LDB: TIME 49926.3 LOAD: AVG 0.298215 MAX 0.322924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49926.3 LOAD: AVG 0.298215 MAX 0.322924 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49926.3 LOAD: AVG 0.298215 MAX 0.314326 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49926.3 LDB: =============== DONE WITH MIGRATION ================ 49926.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46840500 -107.629 -386.587 26.1144 -386.587 -331.053 -243.877 26.1144 -243.877 -346.86 GPRESSURE: 46840500 -79.5103 -479.803 172.367 -271.638 -160.77 -299.717 13.9455 -137.125 -503.158 PRESSAVG: 46840500 7.05637 -5.39212 34.2841 -5.39212 10.3222 8.78615 34.2841 8.78615 -4.23555 GPRESSAVG: 46840500 9.38244 -7.04527 35.9403 -3.78933 12.3526 7.87221 34.0172 10.2211 -4.03206 TIMING: 46840500 CPU: 49925.4, 0.00848835/step Wall: 49925.4, 0.00848835/step, 7.44971 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46840500 1881.8180 10378.6550 6856.6311 83.8387 -67851.0382 -757.8858 0.0000 0.0000 21864.4532 -27543.5279 308.9776 -49407.9812 -27365.3289 309.6548 -261.8474 -247.8129 309895.3588 4.3810 5.9010 PRESSURE: 46841000 893.109 -333.499 453.187 -333.499 519.072 -132.343 453.187 -132.343 228.432 GPRESSURE: 46841000 797.158 -290.729 422.909 -59.0001 611.415 -240.862 339.619 69.8127 265.896 PRESSAVG: 46841000 -38.9584 -15.0858 21.6664 -15.0858 -2.05733 40.1525 21.6664 40.1525 9.99089 GPRESSAVG: 46841000 -39.0009 -14.3645 20.0717 -16.6015 -2.13585 40.1639 22.8922 39.5739 9.74771 TIMING: 46841000 CPU: 49929.6, 0.00843779/step Wall: 49929.6, 0.00843779/step, 7.40416 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46841000 1870.2383 10432.5396 6840.2449 84.2292 -67883.8290 -417.6964 0.0000 0.0000 22061.0780 -27013.1952 311.7562 -49074.2733 -26836.2663 310.6182 546.8710 558.1564 310044.6330 -10.3416 -10.4630 PRESSURE: 46841500 52.8163 -156.861 -101.911 -156.861 -47.621 -123.053 -101.911 -123.053 44.5434 GPRESSURE: 46841500 -100.644 -228.765 53.3018 -223.22 -40.3136 -196.962 -205.674 -39.4515 271.21 PRESSAVG: 46841500 58.4462 -6.04704 23.2262 -6.04704 -51.6326 54.4951 23.2262 54.4951 -6.97662 GPRESSAVG: 46841500 57.8794 -6.78626 23.5369 -7.39824 -51.7842 53.8737 22.1966 53.1859 -7.02232 TIMING: 46841500 CPU: 49933.9, 0.00845459/step Wall: 49933.9, 0.00845459/step, 7.41772 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46841500 1842.1893 10498.7809 6877.0260 81.5758 -67546.5416 -714.4424 0.0000 0.0000 22059.9808 -26901.4311 311.7407 -48961.4119 -26738.6655 311.4194 16.5796 43.4174 311503.8328 -0.0543 -0.3090 LDB: ============= START OF LOAD BALANCING ============== 49939.5 LDB: ============== END OF LOAD BALANCING =============== 49939.5 LDB: =============== DONE WITH MIGRATION ================ 49939.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49939.8 LDB: Largest compute 144 load 0.040538 is 13.6% of average load 0.297235 LDB: Average compute 0.010228 is 3.4% of average load 0.297235 LDB: TIME 49939.8 LOAD: AVG 0.297235 MAX 0.32725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49939.8 LOAD: AVG 0.297235 MAX 0.32725 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49939.8 LOAD: AVG 0.297235 MAX 0.313173 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49939.8 LDB: =============== DONE WITH MIGRATION ================ 49939.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46842000 -162.96 -166.741 95.3343 -166.741 269.5 229.75 95.3343 229.75 422.524 GPRESSURE: 46842000 -124.378 59.7311 -134.452 -103.136 235.606 192.692 126.102 316.763 515.704 PRESSAVG: 46842000 -51.5186 43.5663 18.2395 43.5663 36.1923 22.2306 18.2395 22.2306 -14.8567 GPRESSAVG: 46842000 -52.337 45.0141 17.3273 43.7515 34.2558 21.5376 17.5345 24.7654 -14.1845 TIMING: 46842000 CPU: 49938.1, 0.00850335/step Wall: 49938.1, 0.00850335/step, 7.45933 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46842000 1877.1123 10375.9276 6834.7341 89.1622 -67576.8860 -645.3042 0.0000 0.0000 22030.1916 -27015.0625 311.3198 -49045.2541 -26836.9763 311.5587 176.3548 208.9775 310833.5352 -10.0610 -10.7552 PRESSURE: 46842500 2.49848 -113.718 -270.956 -113.718 -360.588 -135.362 -270.956 -135.362 47.5216 GPRESSURE: 46842500 -107.428 19.1442 -292.205 -202.19 -280.154 -13.2643 -284.575 149.41 118.248 PRESSAVG: 46842500 28.2375 18.5527 -39.5484 18.5527 -21.0981 6.24721 -39.5484 6.24721 5.53404 GPRESSAVG: 46842500 28.5177 19.3293 -41.4184 19.8741 -19.3695 5.13072 -40.126 8.54413 4.43593 TIMING: 46842500 CPU: 49942.3, 0.00841744/step Wall: 49942.3, 0.00841744/step, 7.38279 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46842500 1858.2336 10247.7557 6809.2149 86.4653 -67692.6567 -692.2808 0.0000 0.0000 21856.1296 -27527.1384 308.8600 -49383.2679 -27353.5959 309.8677 -103.5225 -89.7779 310375.0209 4.2245 4.5280 PRESSURE: 46843000 187.238 -189.632 -390.05 -189.632 -202.731 378.405 -390.05 378.405 -276.129 GPRESSURE: 46843000 248.71 -205.383 -425.247 -111.467 -152.35 357.779 -497.258 -61.2539 -361.408 PRESSAVG: 46843000 2.75289 -78.8423 -72.7833 -78.8423 -38.3373 4.26805 -72.7833 4.26805 14.1524 GPRESSAVG: 46843000 5.06756 -76.6383 -73.3927 -77.4152 -40.8948 6.14551 -72.2163 3.45276 13.3228 TIMING: 46843000 CPU: 49946.5, 0.00838528/step Wall: 49946.5, 0.00838528/step, 7.35343 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46843000 1839.0630 10375.4903 6896.5168 84.4026 -68046.3791 -485.4478 0.0000 0.0000 21870.0350 -27466.3193 309.0565 -49336.3543 -27298.5463 308.3167 -97.2076 -88.3494 310424.2492 -7.1440 -7.5015 PRESSURE: 46843500 -167.043 -29.3994 110.066 -29.3994 -39.9177 -115.306 110.066 -115.306 -114.461 GPRESSURE: 46843500 -92.8934 20.6534 179.564 -32.8215 92.0094 -173.225 143.971 11.5775 -177.719 PRESSAVG: 46843500 33.0272 37.5758 1.90859 37.5758 -81.2212 10.5169 1.90859 10.5169 19.8425 GPRESSAVG: 46843500 32.693 38.444 0.445569 34.7323 -79.8209 9.87004 1.05161 12.1123 20.6253 TIMING: 46843500 CPU: 49950.7, 0.00838121/step Wall: 49950.7, 0.00838121/step, 7.34869 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46843500 1937.8183 10333.6877 6853.2977 82.0811 -67538.7860 -743.6572 0.0000 0.0000 21727.5783 -27347.9801 307.0434 -49075.5584 -27180.4808 308.8838 -107.1405 -59.5344 311025.4711 -9.4505 -8.8342 LDB: ============= START OF LOAD BALANCING ============== 49952.9 LDB: ============== END OF LOAD BALANCING =============== 49952.9 LDB: =============== DONE WITH MIGRATION ================ 49952.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49953.3 LDB: Largest compute 1114 load 0.038782 is 13.0% of average load 0.297656 LDB: Average compute 0.010221 is 3.4% of average load 0.297656 LDB: TIME 49953.3 LOAD: AVG 0.297656 MAX 0.322612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49953.3 LOAD: AVG 0.297656 MAX 0.322612 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49953.3 LOAD: AVG 0.297656 MAX 0.313538 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49953.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49953.3 PRESSURE: 46844000 154.356 -38.3023 -119.967 -38.3023 -499.118 -108.108 -119.967 -108.108 -490.358 GPRESSURE: 46844000 13.9958 -145.275 -208.717 -118.935 -318.289 -242.299 -111.892 -232.982 -385.391 PRESSAVG: 46844000 -17.8434 14.4689 -40.2648 14.4689 -10.0365 -50.7283 -40.2648 -50.7283 27.8774 GPRESSAVG: 46844000 -17.9825 10.8897 -39.15 13.5804 -10.0879 -49.3742 -40.3217 -48.4545 27.8324 TIMING: 46844000 CPU: 49954.9, 0.00845193/step Wall: 49954.9, 0.00845193/step, 7.40952 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46844000 1909.3412 10424.7667 6785.3019 72.2358 -67646.3484 -713.5442 0.0000 0.0000 22080.3902 -27087.8569 312.0291 -49168.2471 -26918.8643 309.5877 -278.3735 -229.8946 310825.2513 -0.0008 -0.0793 PRESSURE: 46844500 184.492 -22.8255 -303.141 -22.8255 -129.118 1.83421 -303.141 1.83421 -66.6159 GPRESSURE: 46844500 182.74 -7.38598 -495.07 -7.11166 -193.236 -20.4177 -4.86434 207.999 91.3678 PRESSAVG: 46844500 70.5215 16.1644 59.2295 16.1644 -56.8853 -49.0519 59.2295 -49.0519 -15.71 GPRESSAVG: 46844500 69.0431 16.1406 58.1828 16.7813 -57.2153 -50.6439 58.8869 -47.4182 -12.7546 TIMING: 46844500 CPU: 49959.1, 0.00841076/step Wall: 49959.1, 0.00841077/step, 7.37227 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46844500 1894.4813 10223.6306 6822.5916 87.0647 -67397.5582 -706.6749 0.0000 0.0000 21892.4657 -27183.9992 309.3735 -49076.4649 -27009.5334 310.9833 -3.7472 26.9573 312360.4163 -0.6913 -0.3089 WRITING COORDINATES TO DCD FILE AT STEP 46845000 WRITING COORDINATES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46845000 -759.741 132.236 97.1821 132.236 -237.088 378.809 97.1821 378.809 -95.564 GPRESSURE: 46845000 -877.236 143.801 -78.4878 176.182 -236.466 462.047 207.315 124.701 96.8444 PRESSAVG: 46845000 76.7977 6.79061 -55.012 6.79061 -98.1206 -2.47466 -55.012 -2.47466 -42.9311 GPRESSAVG: 46845000 76.3692 5.37914 -55.3074 4.80621 -97.6057 -2.11377 -55.3211 -0.879323 -45.5095 TIMING: 46845000 CPU: 49963.4, 0.00850563/step Wall: 49963.4, 0.00850563/step, 7.45424 hours remaining, 3851.933594 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: 46845000 1888.1321 10305.6497 6852.5801 76.8875 -67696.6498 -608.8537 0.0000 0.0000 21805.3863 -27376.8677 308.1429 -49182.2540 -27212.7925 309.0267 -364.1311 -338.9524 310872.1919 -21.4180 -22.2487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46845000 LDB: ============= START OF LOAD BALANCING ============== 49966.5 LDB: ============== END OF LOAD BALANCING =============== 49966.5 LDB: =============== DONE WITH MIGRATION ================ 49966.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49966.8 LDB: Largest compute 754 load 0.038142 is 12.9% of average load 0.296632 LDB: Average compute 0.010215 is 3.4% of average load 0.296632 LDB: TIME 49966.8 LOAD: AVG 0.296632 MAX 0.324564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49966.8 LOAD: AVG 0.296632 MAX 0.324564 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49966.8 LOAD: AVG 0.296632 MAX 0.312854 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49966.8 LDB: =============== DONE WITH MIGRATION ================ 49966.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46845500 519.42 -175.933 147.455 -175.933 200.692 118.543 147.455 118.543 22.0678 GPRESSURE: 46845500 587.197 -108.429 217.829 -148.809 164.541 47.8312 92.227 158.256 65.3985 PRESSAVG: 46845500 70.1838 -11.7446 -13.4477 -11.7446 -81.6551 -3.24181 -13.4477 -3.24181 -2.25278 GPRESSAVG: 46845500 69.0726 -12.4031 -13.4482 -13.2439 -82.7548 -5.9126 -15.2719 -1.6905 -1.76396 TIMING: 46845500 CPU: 49967.6, 0.00844351/step Wall: 49967.6, 0.00844351/step, 7.39862 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46845500 1894.9294 10348.5462 6812.0698 74.1823 -67679.8766 -507.1633 0.0000 0.0000 22143.9834 -26913.3288 312.9278 -49057.3122 -26740.1504 310.4204 247.3933 272.3788 311488.9137 -4.5747 -5.1487 PRESSURE: 46846000 228.761 -245.886 -263.218 -245.886 93.1491 -115.895 -263.218 -115.895 225.5 GPRESSURE: 46846000 328.056 -288.425 -170.641 -131.956 86.4576 -149.069 -471.797 -60.4753 197.568 PRESSAVG: 46846000 93.5661 -10.2451 32.6427 -10.2451 -118.46 5.16836 32.6427 5.16836 -22.1475 GPRESSAVG: 46846000 92.018 -12.1794 31.7729 -8.33258 -117.603 4.72301 31.2095 5.03162 -21.6993 TIMING: 46846000 CPU: 49971.8, 0.00844168/step Wall: 49971.8, 0.00844168/step, 7.39585 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46846000 1909.2661 10353.0539 6830.0296 90.2173 -67572.0791 -604.6128 0.0000 0.0000 22031.2526 -26962.8723 311.3348 -48994.1249 -26786.7263 311.2964 182.4698 204.0271 310915.9214 -15.6806 -15.7616 PRESSURE: 46846500 143.859 -66.132 -343.13 -66.132 -488.337 -12.6687 -343.13 -12.6687 -319.54 GPRESSURE: 46846500 66.3592 -296.39 -377.788 7.29082 -376.495 144.085 -149.402 -131.654 -313.003 PRESSAVG: 46846500 73.0518 -26.196 -61.6702 -26.196 -77.6385 28.7525 -61.6702 28.7525 -7.18258 GPRESSAVG: 46846500 74.5732 -26.0383 -60.3845 -26.3762 -76.6353 29.4379 -61.124 28.1956 -7.11745 TIMING: 46846500 CPU: 49976.1, 0.00846968/step Wall: 49976.1, 0.00846968/step, 7.41921 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46846500 1884.2458 10297.7529 6829.6410 91.6376 -67462.3349 -851.0026 0.0000 0.0000 22009.5463 -27200.5139 311.0280 -49210.0602 -27020.5506 311.6171 -221.3395 -207.7129 311206.3107 -3.9231 -3.0598 LDB: ============= START OF LOAD BALANCING ============== 49980 LDB: ============== END OF LOAD BALANCING =============== 49980 LDB: =============== DONE WITH MIGRATION ================ 49980 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49980.3 LDB: Largest compute 144 load 0.039071 is 13.1% of average load 0.297182 LDB: Average compute 0.010231 is 3.4% of average load 0.297182 LDB: TIME 49980.3 LOAD: AVG 0.297182 MAX 0.321689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49980.3 LOAD: AVG 0.297182 MAX 0.321689 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49980.3 LOAD: AVG 0.297182 MAX 0.313448 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49980.3 LDB: =============== DONE WITH MIGRATION ================ 49980.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46847000 115.033 -5.63296 136.858 -5.63296 125.51 -23.2984 136.858 -23.2984 281.367 GPRESSURE: 46847000 330.645 -28.0113 246.641 149.312 20.9801 75.5194 368.16 133.018 312.123 PRESSAVG: 46847000 57.8317 -59.5349 24.2971 -59.5349 -3.31938 -11.6974 24.2971 -11.6974 -20.8839 GPRESSAVG: 46847000 58.6989 -58.0505 22.8 -60.6268 -4.83663 -11.3676 23.5274 -11.2464 -21.3589 TIMING: 46847000 CPU: 49980.3, 0.00842637/step Wall: 49980.3, 0.00842637/step, 7.38009 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46847000 1829.5578 10422.4156 6800.5387 89.7154 -67676.7421 -677.9299 0.0000 0.0000 22088.3190 -27124.1256 312.1412 -49212.4446 -26946.9747 311.0469 173.9701 221.2492 310584.1151 11.2095 10.8345 PRESSURE: 46847500 -680.919 -307.806 -3.8202 -307.806 -549.369 66.997 -3.8202 66.997 -683.596 GPRESSURE: 46847500 -644.454 -387.867 13.3035 -429.965 -501.449 18.7228 64.6971 -48.6899 -652.194 PRESSAVG: 46847500 73.3874 -71.3392 -25.0725 -71.3392 -72.8956 28.842 -25.0725 28.842 8.67375 GPRESSAVG: 46847500 72.2604 -70.1633 -25.2539 -73.3708 -70.5116 28.0595 -25.5435 29.8866 9.74138 TIMING: 46847500 CPU: 49984.5, 0.00838252/step Wall: 49984.5, 0.00838252/step, 7.34053 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46847500 1878.6985 10273.9728 6785.8521 87.9649 -67666.4369 -782.2625 0.0000 0.0000 21778.3424 -27643.8686 307.7608 -49422.2110 -27470.9385 310.5320 -637.9614 -599.3656 311243.3529 3.0552 3.8300 PRESSURE: 46848000 108.035 146.971 88.0687 146.971 -438.466 186.489 88.0687 186.489 149.051 GPRESSURE: 46848000 -55.5977 81.6307 125.542 70.4709 -182.143 323.743 -44.8079 185.67 166.394 PRESSAVG: 46848000 29.5189 -61.6915 -62.9195 -61.6915 2.48083 45.9614 -62.9195 45.9614 31.7307 GPRESSAVG: 46848000 29.2513 -60.6044 -64.1673 -61.4831 2.2806 43.8264 -62.8907 46.2197 32.4313 TIMING: 46848000 CPU: 49988.7, 0.00846534/step Wall: 49988.7, 0.00846534/step, 7.41188 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46848000 1828.8606 10395.7804 6842.7656 82.8564 -67744.8536 -662.1643 0.0000 0.0000 22062.8563 -27193.8985 311.7814 -49256.7548 -27014.2431 309.8211 -60.4603 -23.7823 309268.5821 21.2435 21.3211 LDB: ============= START OF LOAD BALANCING ============== 49993.5 LDB: ============== END OF LOAD BALANCING =============== 49993.5 LDB: =============== DONE WITH MIGRATION ================ 49993.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49993.8 LDB: Largest compute 132 load 0.040016 is 13.4% of average load 0.297666 LDB: Average compute 0.010237 is 3.4% of average load 0.297666 LDB: TIME 49993.8 LOAD: AVG 0.297666 MAX 0.324595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 49993.8 LOAD: AVG 0.297666 MAX 0.324595 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 49993.8 LOAD: AVG 0.297666 MAX 0.31377 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 49993.8 LDB: =============== DONE WITH MIGRATION ================ 49993.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46848500 384.803 -265.327 220.421 -265.327 307.665 -809.278 220.421 -809.278 138.55 GPRESSURE: 46848500 300.427 -300.089 4.04956 -332.83 391.304 -637.737 267.79 -624.271 145.12 PRESSAVG: 46848500 66.9429 23.6027 -7.88901 23.6027 -27.4187 57.2676 -7.88901 57.2676 13.6622 GPRESSAVG: 46848500 67.7464 21.5152 -6.18508 23.8869 -26.029 58.668 -7.94609 56.4896 12.8629 TIMING: 46848500 CPU: 49992.9, 0.00841698/step Wall: 49992.9, 0.00841698/step, 7.36837 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46848500 1848.9330 10372.9874 6817.7214 88.5348 -67517.7798 -546.1818 0.0000 0.0000 21842.2191 -27093.5658 308.6634 -48935.7850 -26931.2197 310.0854 277.0060 278.9503 311759.5325 17.7288 18.1934 PRESSURE: 46849000 -255.393 44.9194 -97.8472 44.9194 -112.007 339.106 -97.8472 339.106 -334.688 GPRESSURE: 46849000 -203.719 -19.3604 -15.3136 171.056 -147.127 517.286 14.3827 142.855 -306.078 PRESSAVG: 46849000 39.7779 -31.2721 -64.317 -31.2721 -34.4429 -21.7933 -64.317 -21.7933 13.4541 GPRESSAVG: 46849000 36.9704 -30.453 -63.9717 -31.8417 -34.2974 -21.0926 -64.3355 -21.3359 12.2843 TIMING: 46849000 CPU: 49997.1, 0.00840147/step Wall: 49997.1, 0.00840147/step, 7.35362 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46849000 1879.5552 10375.6601 6810.7798 83.4184 -67642.4445 -538.0267 0.0000 0.0000 21782.1173 -27248.9405 307.8141 -49031.0577 -27078.9350 310.8254 -234.0295 -218.9746 311641.3169 6.2630 4.9858 PRESSURE: 46849500 -271.678 -191.419 -509.535 -191.419 -167.245 213.868 -509.535 213.868 -84.5465 GPRESSURE: 46849500 -224.314 115.535 -618.888 -207.871 -119.647 89.354 -484.762 267.348 -137.008 PRESSAVG: 46849500 31.6721 -19.1296 -36.1989 -19.1296 -8.7467 44.1597 -36.1989 44.1597 -11.595 GPRESSAVG: 46849500 31.4819 -20.2335 -38.0301 -22.3886 -9.54935 46.4929 -35.7772 43.9892 -10.0251 TIMING: 46849500 CPU: 50001.3, 0.0083828/step Wall: 50001.3, 0.0083828/step, 7.33612 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46849500 1824.4061 10351.9263 6829.0458 91.7560 -67787.8322 -613.3006 0.0000 0.0000 21925.7379 -27378.2606 309.8437 -49303.9986 -27209.3910 309.9086 -174.4896 -160.3234 310536.2560 3.7768 3.9691 LDB: ============= START OF LOAD BALANCING ============== 50006.9 LDB: ============== END OF LOAD BALANCING =============== 50006.9 LDB: =============== DONE WITH MIGRATION ================ 50006.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50007.3 LDB: Largest compute 2936 load 0.038417 is 12.9% of average load 0.297058 LDB: Average compute 0.010234 is 3.4% of average load 0.297058 LDB: TIME 50007.3 LOAD: AVG 0.297058 MAX 0.32571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50007.3 LOAD: AVG 0.297058 MAX 0.32571 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50007.3 LOAD: AVG 0.297058 MAX 0.312707 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50007.3 LDB: =============== DONE WITH MIGRATION ================ 50007.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46850000 WRITING COORDINATES TO RESTART FILE AT STEP 46850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46850000 -438.283 -463.635 -12.507 -463.635 309.861 50.826 -12.507 50.826 240.964 GPRESSURE: 46850000 -230.315 -323.586 -106.918 -206.758 228.092 95.606 -110.626 -109.304 208.078 PRESSAVG: 46850000 15.5353 -38.431 -6.90332 -38.431 25.1801 15.6549 -6.90332 15.6549 9.47096 GPRESSAVG: 46850000 16.4414 -38.8536 -6.50706 -39.3357 26.4837 16.8218 -4.94297 14.2485 8.01748 TIMING: 46850000 CPU: 50005.6, 0.00853445/step Wall: 50005.6, 0.00853445/step, 7.46765 hours remaining, 3851.933594 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: 46850000 1859.9019 10277.3696 6832.6180 75.4001 -67628.4093 -602.4664 0.0000 0.0000 21921.8385 -27263.7476 309.7886 -49185.5861 -27093.2478 309.4077 37.5139 68.6184 310842.7567 16.7288 16.9809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46850000 PRESSURE: 46850500 -53.6534 148.419 -201.469 148.419 414.663 -148.271 -201.469 -148.271 596.212 GPRESSURE: 46850500 91.821 161.612 -262.557 -83.1218 338.65 -167.899 -259.451 -302.863 574.918 PRESSAVG: 46850500 30.5326 -63.3518 0.275269 -63.3518 -3.45326 -6.82856 0.275269 -6.82856 15.9334 GPRESSAVG: 46850500 31.7714 -61.283 0.182224 -63.2692 -5.30052 -8.00389 0.113557 -5.84584 14.1148 TIMING: 46850500 CPU: 50009.8, 0.0084232/step Wall: 50009.8, 0.0084232/step, 7.36913 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46850500 1886.7505 10273.1484 6866.8247 75.9496 -67670.1411 -645.5379 0.0000 0.0000 22146.6389 -27066.3669 312.9653 -49213.0058 -26890.8597 311.1698 319.0740 335.1298 309315.1021 14.3376 13.5285 PRESSURE: 46851000 1034.9 397.679 -9.97095 397.679 461.539 -104.37 -9.97095 -104.37 577.885 GPRESSURE: 46851000 974.321 524.059 -153.663 365.105 454.276 -339.223 -203.834 48.5054 741.297 PRESSAVG: 46851000 105.371 47.5811 -34.1722 47.5811 -112.536 56.7566 -34.1722 56.7566 -5.29625 GPRESSAVG: 46851000 105.814 46.9289 -33.1137 47.9656 -114.192 57.4104 -33.8018 57.2297 -4.52034 TIMING: 46851000 CPU: 50014, 0.00842843/step Wall: 50014, 0.00842844/step, 7.37254 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46851000 1823.7893 10224.5326 6805.3998 86.7239 -67793.2314 -453.5575 0.0000 0.0000 22004.6503 -27301.6931 310.9588 -49306.3434 -27131.7062 311.4047 691.4413 723.2981 310354.3120 -4.1537 -4.2994 PRESSURE: 46851500 -29.3561 -314.842 36.1905 -314.842 -569.783 173.418 36.1905 173.418 -146.188 GPRESSURE: 46851500 -154.728 -133.633 -138.368 -245.125 -453.305 73.8601 -16.1455 30.2327 -64.2293 PRESSAVG: 46851500 25.7785 5.42004 32.0065 5.42004 -51.164 41.1283 32.0065 41.1283 -13.8033 GPRESSAVG: 46851500 26.3086 7.82037 31.5185 6.64021 -50.5893 38.5894 30.7508 41.8946 -13.8509 TIMING: 46851500 CPU: 50018.2, 0.00842959/step Wall: 50018.2, 0.00842959/step, 7.37238 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46851500 1883.8384 10270.9419 6858.1067 76.2463 -67467.7285 -594.7759 0.0000 0.0000 21822.6058 -27150.7653 308.3863 -48973.3711 -26977.9956 309.5103 -248.4423 -224.0875 311973.5999 -13.0630 -12.7105 LDB: ============= START OF LOAD BALANCING ============== 50020.4 LDB: ============== END OF LOAD BALANCING =============== 50020.4 LDB: =============== DONE WITH MIGRATION ================ 50020.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50020.8 LDB: Largest compute 952 load 0.038528 is 13.0% of average load 0.296828 LDB: Average compute 0.010203 is 3.4% of average load 0.296828 LDB: TIME 50020.8 LOAD: AVG 0.296828 MAX 0.333919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50020.8 LOAD: AVG 0.296828 MAX 0.333919 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50020.8 LOAD: AVG 0.296828 MAX 0.312984 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50020.8 LDB: =============== DONE WITH MIGRATION ================ 50020.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46852000 -293.444 -222.073 319.407 -222.073 -669.04 37.7855 319.407 37.7855 -493.283 GPRESSURE: 46852000 -284.098 -172.298 79.7069 29.3245 -614.59 -73.2412 131.116 125.884 -431.166 PRESSAVG: 46852000 -17.7828 31.8378 -5.83846 31.8378 -74.2578 12.7205 -5.83846 12.7205 17.6905 GPRESSAVG: 46852000 -20.3281 30.4783 -6.95228 33.1838 -74.7178 12.9412 -3.8492 11.3573 19.2192 TIMING: 46852000 CPU: 50022.4, 0.00841291/step Wall: 50022.4, 0.00841291/step, 7.35662 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46852000 1889.1155 10378.7343 6872.6051 86.3870 -67366.0028 -794.7865 0.0000 0.0000 22230.8236 -26703.1238 314.1550 -48933.9475 -26536.3548 311.2524 -485.2555 -443.2851 312445.3042 -24.7834 -25.2756 PRESSURE: 46852500 659.651 -134.573 41.9282 -134.573 604.445 200.636 41.9282 200.636 173.317 GPRESSURE: 46852500 635.529 82.6693 143.298 -244.698 488.063 413.329 -129.076 151.773 384.182 PRESSAVG: 46852500 26.9056 -49.8196 -37.2153 -49.8196 -26.3048 -64.8861 -37.2153 -64.8861 6.41256 GPRESSAVG: 46852500 26.6994 -46.7372 -35.9893 -50.4897 -24.8218 -64.6668 -35.4063 -65.671 7.01773 TIMING: 46852500 CPU: 50026.6, 0.0083804/step Wall: 50026.6, 0.0083804/step, 7.32703 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46852500 1842.7195 10313.6860 6865.5554 82.6523 -67871.0970 -395.5098 0.0000 0.0000 21971.6184 -27190.3753 310.4920 -49161.9937 -27014.1597 312.0082 479.1376 502.5914 311186.2545 2.3378 2.9651 PRESSURE: 46853000 -253.96 45.6688 -259.91 45.6688 -263.781 214.561 -259.91 214.561 -227.594 GPRESSURE: 46853000 -189.525 128.279 -225.499 -98.842 -176.134 7.39369 -89.3989 -54.5543 -247.359 PRESSAVG: 46853000 30.1913 -7.53904 -46.1176 -7.53904 -53.9929 -49.0859 -46.1176 -49.0859 32.078 GPRESSAVG: 46853000 30.3802 -10.0872 -46.9342 -10.0088 -54.5015 -48.7997 -46.8753 -48.658 32.0823 TIMING: 46853000 CPU: 50030.8, 0.00845062/step Wall: 50030.8, 0.00845062/step, 7.38725 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46853000 1876.9505 10205.0073 6913.5874 92.5604 -67585.2148 -614.1490 0.0000 0.0000 21931.3652 -27179.8930 309.9232 -49111.2582 -27010.7471 309.7994 -248.4447 -204.3391 312257.9146 2.7588 2.6537 LDB: ============= START OF LOAD BALANCING ============== 50033.9 LDB: ============== END OF LOAD BALANCING =============== 50033.9 LDB: =============== DONE WITH MIGRATION ================ 50033.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50034.2 LDB: Largest compute 754 load 0.038927 is 13.1% of average load 0.296875 LDB: Average compute 0.010187 is 3.4% of average load 0.296875 LDB: TIME 50034.2 LOAD: AVG 0.296875 MAX 0.320705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50034.2 LOAD: AVG 0.296875 MAX 0.320705 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50034.2 LOAD: AVG 0.296875 MAX 0.312928 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50034.2 LDB: =============== DONE WITH MIGRATION ================ 50034.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46853500 127.833 1.52607 184.528 1.52607 482.613 -97.6 184.528 -97.6 0.20096 GPRESSURE: 46853500 125.202 -79.6983 -62.8821 -65.6963 601.407 7.50368 193.612 12.3258 -79.7252 PRESSAVG: 46853500 25.9006 56.9242 43.6304 56.9242 -55.1592 8.12304 43.6304 8.12304 30.1521 GPRESSAVG: 46853500 24.5915 54.8065 45.7807 57.2651 -53.3414 9.85989 45.4861 8.71202 29.3403 TIMING: 46853500 CPU: 50035, 0.008378/step Wall: 50035, 0.008378/step, 7.3226 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46853500 1860.5706 10349.8427 6864.5350 92.0077 -67550.5612 -696.6805 0.0000 0.0000 22089.8191 -26990.4667 312.1624 -49080.2858 -26822.8226 310.0476 203.5487 215.6281 310810.5106 0.2978 0.1968 PRESSURE: 46854000 390.58 -177.616 21.1505 -177.616 19.8177 566.969 21.1505 566.969 -814.783 GPRESSURE: 46854000 376.354 -191.996 -57.3575 -199.108 99.6959 601.074 -229.976 409.196 -764.115 PRESSAVG: 46854000 43.1709 1.57716 -57.6513 1.57716 -39.6675 62.1245 -57.6513 62.1245 -41.0729 GPRESSAVG: 46854000 44.9399 3.28032 -58.4822 2.63452 -39.2694 61.7602 -58.0227 60.8849 -40.3117 TIMING: 46854000 CPU: 50039.2, 0.00836059/step Wall: 50039.2, 0.00836059/step, 7.30623 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46854000 1838.2831 10346.2198 6818.7164 85.2261 -67890.0664 -516.0495 0.0000 0.0000 22025.7060 -27291.9644 311.2564 -49317.6704 -27123.7899 310.1223 -134.7949 -96.0216 311362.1257 -12.5232 -11.5471 PRESSURE: 46854500 -576.537 -151.521 241.941 -151.521 -724.059 -200.103 241.941 -200.103 -322.984 GPRESSURE: 46854500 -473.171 6.2528 415.886 -151.72 -665.595 -136.224 110.941 -153.202 -362.476 PRESSAVG: 46854500 59.3239 -58.3704 33.9467 -58.3704 -35.2796 -32.7057 33.9467 -32.7057 22.247 GPRESSAVG: 46854500 59.2414 -59.1341 34.0165 -59.3013 -36.2376 -32.4801 33.9491 -31.7167 22.2522 TIMING: 46854500 CPU: 50043.4, 0.00835152/step Wall: 50043.4, 0.00835151/step, 7.29714 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46854500 1877.3280 10478.5645 6885.8722 76.4667 -67806.9786 -727.9055 0.0000 0.0000 22127.8720 -27088.7806 312.7001 -49216.6526 -26916.8438 311.2628 -541.1932 -500.4142 311334.2651 15.4304 15.0854 LDB: ============= START OF LOAD BALANCING ============== 50047.3 LDB: ============== END OF LOAD BALANCING =============== 50047.3 LDB: =============== DONE WITH MIGRATION ================ 50047.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50047.6 LDB: Largest compute 2936 load 0.040286 is 13.5% of average load 0.297959 LDB: Average compute 0.010241 is 3.4% of average load 0.297959 LDB: TIME 50047.6 LOAD: AVG 0.297959 MAX 0.318991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50047.6 LOAD: AVG 0.297959 MAX 0.318991 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50047.6 LOAD: AVG 0.297959 MAX 0.313409 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50047.6 LDB: =============== DONE WITH MIGRATION ================ 50047.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46855000 WRITING COORDINATES TO RESTART FILE AT STEP 46855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46855000 -428.62 -352.474 103.649 -352.474 431.867 -91.3844 103.649 -91.3844 -333.06 GPRESSURE: 46855000 -390.927 -309.601 138.426 -300.645 362.533 -132.216 3.26596 -25.41 -245.833 PRESSAVG: 46855000 49.8077 -17.5477 23.3746 -17.5477 -33.0155 0.677343 23.3746 0.677343 -16.6994 GPRESSAVG: 46855000 48.6588 -17.2686 23.5558 -19.861 -32.6173 0.64592 21.585 0.259075 -19.2848 TIMING: 46855000 CPU: 50047.6, 0.00839075/step Wall: 50047.6, 0.00839075/step, 7.33025 hours remaining, 3851.933594 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: 46855000 1941.2180 10412.4875 6857.5859 83.1344 -67850.7979 -688.8274 0.0000 0.0000 22000.4895 -27244.7100 310.9000 -49245.1994 -27072.8813 310.6611 -109.9378 -91.4088 311445.6986 0.0310 -1.0811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46855000 PRESSURE: 46855500 -161.824 146.56 222.277 146.56 -809.101 -311.098 222.277 -311.098 -300.838 GPRESSURE: 46855500 -233.572 53.327 121.478 98.9537 -651.954 -381.975 353.719 -289.739 -309.471 PRESSAVG: 46855500 -9.68881 7.50237 24.9334 7.50237 -8.16983 39.0402 24.9334 39.0402 -12.193 GPRESSAVG: 46855500 -9.05497 8.38612 25.3745 7.16029 -8.62716 38.6169 26.6541 38.9489 -12.3595 TIMING: 46855500 CPU: 50051.8, 0.00836978/step Wall: 50051.8, 0.00836978/step, 7.31077 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46855500 1906.0622 10228.8663 6948.4638 81.5964 -67479.1763 -883.2196 0.0000 0.0000 21785.2125 -27412.1945 307.8578 -49197.4071 -27246.3672 309.9094 -423.9208 -398.3324 310977.9014 -10.0172 -10.0139 PRESSURE: 46856000 -677.229 -111.129 -54.4717 -111.129 -833.71 -135.471 -54.4717 -135.471 -90.4442 GPRESSURE: 46856000 -657.106 -211.057 -41.6088 62.2751 -819.877 -145.392 188.28 -54.2085 -68.4386 PRESSAVG: 46856000 23.4004 -23.3641 38.1198 -23.3641 -76.8535 -73.9592 38.1198 -73.9592 -13.3506 GPRESSAVG: 46856000 23.4484 -22.6171 35.7342 -21.9991 -78.0166 -74.1898 38.4257 -73.4085 -13.5454 TIMING: 46856000 CPU: 50055.9, 0.0083693/step Wall: 50055.9, 0.0083693/step, 7.30919 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46856000 1896.3546 10337.4334 6860.8378 83.4748 -67553.8557 -785.3442 0.0000 0.0000 21879.4112 -27281.6881 309.1890 -49161.0993 -27103.6765 308.8994 -533.7946 -515.1404 311884.6656 -22.2679 -22.7045 LDB: ============= START OF LOAD BALANCING ============== 50060.7 LDB: ============== END OF LOAD BALANCING =============== 50060.7 LDB: =============== DONE WITH MIGRATION ================ 50060.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50061 LDB: Largest compute 754 load 0.038896 is 13.1% of average load 0.296267 LDB: Average compute 0.010194 is 3.4% of average load 0.296267 LDB: TIME 50061 LOAD: AVG 0.296267 MAX 0.32742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50061 LOAD: AVG 0.296267 MAX 0.32742 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50061 LOAD: AVG 0.296267 MAX 0.312214 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50061 LDB: =============== DONE WITH MIGRATION ================ 50061 Info: useSync: 1 useProxySync: 0 PRESSURE: 46856500 -293.71 -118.31 17.706 -118.31 -165.647 -402.492 17.706 -402.492 246.002 GPRESSURE: 46856500 -330.448 -187.421 20.4097 -256.545 -176.22 -403.535 173.316 -289.184 339.463 PRESSAVG: 46856500 29.174 -4.07369 4.28838 -4.07369 -89.1288 8.35527 4.28838 8.35527 -5.26984 GPRESSAVG: 46856500 29.1782 -1.76667 4.13152 -6.20943 -87.4069 9.42612 4.83852 7.72504 -5.74491 TIMING: 46856500 CPU: 50060.1, 0.00834359/step Wall: 50060.1, 0.00834359/step, 7.28557 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46856500 1888.9807 10398.2353 6871.7353 82.0291 -67707.9820 -611.5862 0.0000 0.0000 21955.4317 -27123.1562 310.2633 -49078.5879 -26958.9967 309.1435 -71.1182 -55.7352 312094.5996 -21.7415 -21.3246 PRESSURE: 46857000 136.176 -344.012 380.954 -344.012 -186.195 -129.883 380.954 -129.883 779.181 GPRESSURE: 46857000 209.562 -247.87 169.968 -300.19 -60.1922 -193.055 370.341 3.51639 617.281 PRESSAVG: 46857000 62.3369 43.1837 34.0891 43.1837 -21.2309 74.1268 34.0891 74.1268 7.47788 GPRESSAVG: 46857000 61.1017 43.6333 35.1886 42.6779 -23.1654 74.3355 34.7056 75.0205 7.49014 TIMING: 46857000 CPU: 50064.3, 0.00832196/step Wall: 50064.3, 0.00832196/step, 7.26553 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46857000 1884.3265 10210.9769 6835.3424 86.4868 -67578.2572 -542.0208 0.0000 0.0000 22173.0423 -26930.1031 313.3385 -49103.1454 -26756.1354 310.2615 243.0541 255.5505 312369.3925 16.1946 15.1421 PRESSURE: 46857500 -126.415 79.5887 -407.176 79.5887 -726.891 177.809 -407.176 177.809 -63.5306 GPRESSURE: 46857500 -48.724 187.494 -340.728 17.0715 -614.455 350.006 -507.39 160.367 -133.696 PRESSAVG: 46857500 52.6331 68.9738 -27.338 68.9738 -34.6601 45.9121 -27.338 45.9121 3.06098 GPRESSAVG: 46857500 54.5989 69.6137 -25.1545 69.3428 -34.5213 44.5618 -26.1894 43.6732 1.37755 TIMING: 46857500 CPU: 50068.5, 0.0083632/step Wall: 50068.5, 0.00836321/step, 7.30038 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46857500 1920.1979 10330.6662 6813.9795 89.5111 -67352.7829 -768.6563 0.0000 0.0000 22093.3536 -26873.7309 312.2123 -48967.0844 -26696.6327 312.3556 -305.6122 -265.6250 311636.5849 7.0113 7.1517 LDB: ============= START OF LOAD BALANCING ============== 50074 LDB: ============== END OF LOAD BALANCING =============== 50074 LDB: =============== DONE WITH MIGRATION ================ 50074 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50074.4 LDB: Largest compute 754 load 0.039278 is 13.2% of average load 0.296867 LDB: Average compute 0.010218 is 3.4% of average load 0.296867 LDB: TIME 50074.4 LOAD: AVG 0.296867 MAX 0.322083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50074.4 LOAD: AVG 0.296867 MAX 0.322083 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50074.4 LOAD: AVG 0.296867 MAX 0.313126 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50074.4 LDB: =============== DONE WITH MIGRATION ================ 50074.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46858000 747.071 357.299 -16.2476 357.299 230.547 164.769 -16.2476 164.769 93.0279 GPRESSURE: 46858000 751.763 386.717 27.4718 244.609 180.464 130.749 30.6552 293.984 158.551 PRESSAVG: 46858000 3.62465 8.42877 22.9327 8.42877 -57.966 31.7684 22.9327 31.7684 -9.7765 GPRESSAVG: 46858000 3.09445 7.75559 20.8237 8.60619 -58.1973 32.7559 25.2482 33.7635 -9.27054 TIMING: 46858000 CPU: 50072.6, 0.00837962/step Wall: 50072.6, 0.00837962/step, 7.31355 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46858000 1865.1764 10360.9412 6841.4407 98.9049 -67761.4505 -608.0291 0.0000 0.0000 21743.8303 -27459.1861 307.2730 -49203.0164 -27285.2925 309.9843 356.8819 363.5930 310006.4752 -21.3726 -21.4578 PRESSURE: 46858500 -862.966 -80.3784 214.757 -80.3784 -93.7594 -119.161 214.757 -119.161 -449.032 GPRESSURE: 46858500 -822.165 105.799 382.598 92.5501 -125.401 -10.8277 178.2 -229.263 -351.141 PRESSAVG: 46858500 12.058 30.0831 51.31 30.0831 -21.2615 4.15892 51.31 4.15892 -21.6804 GPRESSAVG: 46858500 14.0801 29.8364 51.0873 31.2528 -23.1617 2.15172 54.3707 5.83902 -22.3409 TIMING: 46858500 CPU: 50076.8, 0.00837641/step Wall: 50076.8, 0.00837641/step, 7.30958 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46858500 1880.3364 10270.3457 6817.8850 75.7709 -67736.0751 -693.5731 0.0000 0.0000 21875.7956 -27509.5147 309.1379 -49385.3103 -27328.4305 309.6322 -468.5859 -432.9022 311030.4738 -10.2946 -10.4742 PRESSURE: 46859000 363.787 442.388 10.0128 442.388 -96.107 271.252 10.0128 271.252 -538.183 GPRESSURE: 46859000 368.668 295.685 -109.194 526.897 -33.058 279.293 -210.488 186.213 -580.41 PRESSAVG: 46859000 -53.7201 60.3119 -22.6595 60.3119 30.822 -14.2275 -22.6595 -14.2275 -28.9478 GPRESSAVG: 46859000 -53.3626 60.113 -23.3002 61.5259 31.1749 -14.3602 -22.2232 -13.5963 -27.4587 TIMING: 46859000 CPU: 50081, 0.00841164/step Wall: 50081, 0.00841164/step, 7.33916 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46859000 1846.6266 10368.4999 6830.9730 84.9394 -67683.5954 -828.4673 0.0000 0.0000 21854.0913 -27526.9326 308.8312 -49381.0239 -27360.1386 308.7685 -90.1678 -81.6000 310721.7282 -17.2819 -16.5488 PRESSURE: 46859500 -584.148 545.525 127.048 545.525 -299.369 156.857 127.048 156.857 -139.458 GPRESSURE: 46859500 -461.2 521.901 218.514 393.8 -303.078 223.033 179.78 95.9385 -202.56 PRESSAVG: 46859500 -52.5306 59.2256 -37.5782 59.2256 -5.76959 51.1836 -37.5782 51.1836 8.1179 GPRESSAVG: 46859500 -52.9954 57.7348 -37.5413 60.5942 -7.61753 51.1383 -37.9017 50.9662 9.05049 TIMING: 46859500 CPU: 50085.2, 0.00841861/step Wall: 50085.2, 0.00841861/step, 7.34407 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46859500 1880.2708 10328.4537 6820.9938 78.9818 -67738.8217 -723.2820 0.0000 0.0000 21784.5225 -27568.8811 307.8481 -49353.4036 -27400.8598 308.7762 -340.9917 -322.2795 309225.6395 -16.7274 -17.1875 LDB: ============= START OF LOAD BALANCING ============== 50087.5 LDB: ============== END OF LOAD BALANCING =============== 50087.5 LDB: =============== DONE WITH MIGRATION ================ 50087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50087.8 LDB: Largest compute 952 load 0.041607 is 13.9% of average load 0.298834 LDB: Average compute 0.010288 is 3.4% of average load 0.298834 LDB: TIME 50087.8 LOAD: AVG 0.298834 MAX 0.324533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50087.8 LOAD: AVG 0.298834 MAX 0.324533 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50087.8 LOAD: AVG 0.298834 MAX 0.313984 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50087.8 LDB: =============== DONE WITH MIGRATION ================ 50087.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46860000 WRITING COORDINATES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46860000 -281.999 -368.587 91.8502 -368.587 -597.491 197.978 91.8502 197.978 316.62 GPRESSURE: 46860000 -172.136 -435.752 11.1222 -263.364 -655.127 225.989 95.0218 42.3849 368.908 PRESSAVG: 46860000 24.6254 75.711 37.8325 75.711 19.5465 49.6395 37.8325 49.6395 -26.4367 GPRESSAVG: 46860000 24.0366 75.4106 36.6193 71.7576 17.7622 50.7832 38.7202 50.6691 -25.2214 TIMING: 46860000 CPU: 50089.5, 0.00851524/step Wall: 50089.5, 0.00851524/step, 7.42719 hours remaining, 3851.933594 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: 46860000 1842.8132 10147.8002 6812.0871 86.4137 -68011.8272 -577.7046 0.0000 0.0000 21978.7136 -27721.7039 310.5923 -49700.4176 -27546.5326 308.4274 -187.6236 -152.7850 312207.9698 5.9117 5.5258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46860000 PRESSURE: 46860500 -123.219 -63.8385 -121.098 -63.8385 -359.193 -31.503 -121.098 -31.503 314.207 GPRESSURE: 46860500 -13.1689 31.0484 -79.9292 90.7582 -386.357 2.491 -28.8546 -36.7203 324.916 PRESSAVG: 46860500 7.88117 10.1438 -2.60013 10.1438 17.2955 61.3697 -2.60013 61.3697 -6.13427 GPRESSAVG: 46860500 5.96493 10.519 -2.75133 10.3034 16.6855 61.2341 -3.36474 62.0731 -7.34435 TIMING: 46860500 CPU: 50093.7, 0.00841575/step Wall: 50093.7, 0.00841575/step, 7.33924 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46860500 1845.3469 10259.4532 6830.7320 74.2784 -67848.2546 -675.0056 0.0000 0.0000 21702.6317 -27810.8180 306.6908 -49513.4497 -27630.8903 307.3516 -56.0682 -24.8701 309434.1394 6.3475 5.1020 PRESSURE: 46861000 -993.367 -184.2 100.987 -184.2 -794.701 -476.434 100.987 -476.434 -637.941 GPRESSURE: 46861000 -961.597 -16.2125 46.5184 -207.131 -814.458 -572.575 177.568 -358.941 -604.224 PRESSAVG: 46861000 50.7273 -45.6043 59.4706 -45.6043 2.45827 23.1296 59.4706 23.1296 3.4796 GPRESSAVG: 46861000 51.3293 -45.8294 61.1826 -43.407 5.29185 23.6179 61.4048 21.7449 2.75339 TIMING: 46861000 CPU: 50097.9, 0.0084218/step Wall: 50097.9, 0.0084218/step, 7.34334 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46861000 1873.9964 10334.0786 6874.3261 83.3086 -67554.9077 -961.6100 0.0000 0.0000 21831.0205 -27519.7876 308.5052 -49350.8081 -27342.4558 308.3951 -808.6697 -793.4266 310275.1210 18.8884 19.7915 LDB: ============= START OF LOAD BALANCING ============== 50101 LDB: ============== END OF LOAD BALANCING =============== 50101 LDB: =============== DONE WITH MIGRATION ================ 50101 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50101.3 LDB: Largest compute 952 load 0.040816 is 13.7% of average load 0.297866 LDB: Average compute 0.010284 is 3.5% of average load 0.297866 LDB: TIME 50101.3 LOAD: AVG 0.297866 MAX 0.324963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50101.3 LOAD: AVG 0.297866 MAX 0.324963 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50101.3 LOAD: AVG 0.297866 MAX 0.313984 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50101.3 LDB: =============== DONE WITH MIGRATION ================ 50101.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46861500 293.088 5.82115 149.502 5.82115 154.219 116.315 149.502 116.315 -32.5405 GPRESSURE: 46861500 297.863 38.2495 164.012 3.50454 283.185 192.57 -1.87379 84.5843 -105.527 PRESSAVG: 46861500 18.995 37.224 64.3178 37.224 -24.4198 -26.9708 64.3178 -26.9708 -1.76549 GPRESSAVG: 46861500 15.647 37.7967 63.0607 37.2868 -25.038 -30.3387 64.3681 -28.7384 -1.0744 TIMING: 46861500 CPU: 50102.1, 0.00839335/step Wall: 50102.1, 0.00839335/step, 7.31737 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46861500 1857.8742 10279.3995 6842.4677 88.6220 -68063.8407 -494.5194 0.0000 0.0000 22134.2897 -27355.7070 312.7908 -49489.9967 -27185.3168 309.1346 138.2556 158.5069 309668.6421 -2.3967 -3.4885 PRESSURE: 46862000 -109.809 127.122 -25.3367 127.122 337.938 -25.8824 -25.3367 -25.8824 44.0128 GPRESSURE: 46862000 217.278 20.833 161.893 132.392 8.07037 164.225 2.69865 -216.686 100.567 PRESSAVG: 46862000 30.6852 27.8464 33.564 27.8464 -14.4356 -13.9683 33.564 -13.9683 16.9521 GPRESSAVG: 46862000 33.3224 28.256 35.3202 25.2714 -16.3447 -13.8483 33.7889 -10.5109 15.825 TIMING: 46862000 CPU: 50106.3, 0.00839012/step Wall: 50106.3, 0.00839012/step, 7.31339 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46862000 1933.9130 10297.8036 6865.4844 79.4962 -67847.9147 -620.0643 0.0000 0.0000 21937.7217 -27353.5601 310.0130 -49291.2818 -27182.0487 310.3106 90.7140 108.6385 311372.4091 11.0672 10.9342 PRESSURE: 46862500 -230.254 110.338 -175.832 110.338 -112.506 16.0736 -175.832 16.0736 -200.477 GPRESSURE: 46862500 -90.1586 136.082 -121.106 66.5957 -153.583 96.8536 -27.9288 19.3846 -219.209 PRESSAVG: 46862500 -30.1774 60.5519 14.249 60.5519 -49.7337 -30.3409 14.249 -30.3409 -23.4173 GPRESSAVG: 46862500 -27.8157 61.0803 12.9242 62.1346 -49.349 -28.2506 13.0926 -31.9797 -24.2545 TIMING: 46862500 CPU: 50110.5, 0.0083642/step Wall: 50110.5, 0.0083642/step, 7.28964 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46862500 1896.3122 10325.5001 6806.2997 83.4397 -67826.9920 -585.8205 0.0000 0.0000 22066.1831 -27235.0777 311.8284 -49301.2608 -27056.1870 310.0483 -181.0793 -154.3168 311127.2415 -34.4428 -33.8064 LDB: ============= START OF LOAD BALANCING ============== 50114.4 LDB: ============== END OF LOAD BALANCING =============== 50114.4 LDB: =============== DONE WITH MIGRATION ================ 50114.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50114.7 LDB: Largest compute 952 load 0.040185 is 13.5% of average load 0.298245 LDB: Average compute 0.010244 is 3.4% of average load 0.298245 LDB: TIME 50114.7 LOAD: AVG 0.298245 MAX 0.325412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50114.7 LOAD: AVG 0.298245 MAX 0.325412 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50114.7 LOAD: AVG 0.298245 MAX 0.314309 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50114.7 LDB: =============== DONE WITH MIGRATION ================ 50114.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46863000 -280.069 113.531 260.318 113.531 -406.196 -26.1785 260.318 -26.1785 -94.5296 GPRESSURE: 46863000 -221.318 52.76 224.81 197.215 -346.948 58.4801 189.172 -304.472 -183.124 PRESSAVG: 46863000 20.1783 77.8397 -6.4887 77.8397 -22.6935 66.6606 -6.4887 66.6606 2.97592 GPRESSAVG: 46863000 18.0784 77.0668 -6.42067 76.0834 -23.4203 65.1734 -6.89423 65.6574 1.2947 TIMING: 46863000 CPU: 50114.7, 0.00837239/step Wall: 50114.7, 0.00837239/step, 7.29561 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46863000 1853.1110 10262.8481 6824.1169 86.3480 -67610.6848 -730.0627 0.0000 0.0000 22044.9919 -27269.3317 311.5289 -49314.3237 -27094.7826 310.5164 -260.2647 -250.4632 311216.3513 0.1536 -1.3491 PRESSURE: 46863500 323.629 -15.497 107.271 -15.497 -81.7516 -235.394 107.271 -235.394 -56.8059 GPRESSURE: 46863500 201.618 41.8815 59.8865 165.314 102.734 -108.985 11.3713 -257.448 -85.6499 PRESSAVG: 46863500 15.611 1.67742 -0.9575 1.67742 -44.0351 67.0646 -0.9575 67.0646 11.0485 GPRESSAVG: 46863500 14.8205 0.596775 -0.744128 2.69762 -43.9309 70.1637 -0.127764 67.6995 9.94907 TIMING: 46863500 CPU: 50118.9, 0.00835247/step Wall: 50118.9, 0.00835247/step, 7.27709 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46863500 1873.0046 10175.6051 6859.8220 70.4474 -67636.0410 -668.8534 0.0000 0.0000 21984.1197 -27341.8955 310.6687 -49326.0152 -27163.5630 310.1704 61.6905 72.9005 311051.8114 -5.7919 -6.3871 PRESSURE: 46864000 -146.09 36.246 141.07 36.246 228.347 6.35149 141.07 6.35149 -865.331 GPRESSURE: 46864000 -119.253 -52.4829 91.4409 288.933 104.964 52.4861 292.409 -106.064 -724.96 PRESSAVG: 46864000 4.13956 7.35577 15.8859 7.35577 -9.00835 16.1701 15.8859 16.1701 -10.3216 GPRESSAVG: 46864000 4.7807 8.09809 15.1799 6.57269 -10.8316 15.1887 16.2891 14.5695 -10.2707 TIMING: 46864000 CPU: 50123, 0.00832229/step Wall: 50123, 0.00832229/step, 7.24964 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46864000 1887.8809 10464.9515 6862.4831 81.0008 -67780.1713 -631.8512 0.0000 0.0000 21964.2562 -27151.4499 310.3880 -49115.7061 -26985.8241 310.7899 -261.0247 -246.4164 312162.4610 -5.0634 -5.4405 LDB: ============= START OF LOAD BALANCING ============== 50127.7 LDB: ============== END OF LOAD BALANCING =============== 50127.7 LDB: =============== DONE WITH MIGRATION ================ 50127.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50128.1 LDB: Largest compute 754 load 0.042174 is 14.2% of average load 0.296551 LDB: Average compute 0.010212 is 3.4% of average load 0.296551 LDB: TIME 50128.1 LOAD: AVG 0.296551 MAX 0.318481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50128.1 LOAD: AVG 0.296551 MAX 0.318481 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50128.1 LOAD: AVG 0.296551 MAX 0.31263 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50128.1 LDB: =============== DONE WITH MIGRATION ================ 50128.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46864500 -119.28 -353.432 -115.373 -353.432 -648.261 -416.711 -115.373 -416.711 -281.871 GPRESSURE: 46864500 -61.8789 -229.281 -394.347 -504.122 -558.044 -334.212 47.5033 -312.657 -371.383 PRESSAVG: 46864500 -25.5614 -63.6948 16.5855 -63.6948 9.00205 -22.3021 16.5855 -22.3021 -8.14226 GPRESSAVG: 46864500 -24.8697 -63.6797 16.1566 -63.5436 8.00473 -24.888 17.2537 -22.009 -7.09362 TIMING: 46864500 CPU: 50127.2, 0.00835877/step Wall: 50127.2, 0.00835877/step, 7.28025 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46864500 1918.6056 10204.9927 6821.5680 84.0359 -67644.1971 -644.0228 0.0000 0.0000 22072.1187 -27186.8989 311.9123 -49259.0177 -27006.4030 310.5164 -349.8040 -330.4352 311623.0866 -8.2339 -7.9862 WRITING COORDINATES TO DCD FILE AT STEP 46865000 WRITING COORDINATES TO RESTART FILE AT STEP 46865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46865000 148.163 -2.52068 9.11725 -2.52068 524.279 -169.482 9.11725 -169.482 135.016 GPRESSURE: 46865000 -22.935 26.3323 -64.6885 21.9312 749.502 -53.8041 -142.794 -161.694 166.792 PRESSAVG: 46865000 -10.4022 41.9992 3.35475 41.9992 33.9051 13.9532 3.35475 13.9532 -5.79957 GPRESSAVG: 46865000 -11.0704 45.542 2.10607 41.7905 34.6999 11.2262 2.52418 15.4537 -7.03176 TIMING: 46865000 CPU: 50131.4, 0.00842208/step Wall: 50131.4, 0.00842208/step, 7.33423 hours remaining, 3851.933594 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: 46865000 1921.0211 10309.6185 6834.4705 84.6690 -67835.9378 -421.8522 0.0000 0.0000 21882.1520 -27225.8589 309.2277 -49108.0109 -27052.1840 310.7267 269.1526 297.7862 310667.6624 5.9011 5.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46865000 PRESSURE: 46865500 -456.711 -77.2824 210.016 -77.2824 203.991 328.086 210.016 328.086 -626.46 GPRESSURE: 46865500 -362.879 -138.122 264.188 -141.03 36.3242 534.987 45.6839 -33.0747 -556.769 PRESSAVG: 46865500 -53.6086 21.2991 -55.5753 21.2991 46.5702 18.2931 -55.5753 18.2931 45.6315 GPRESSAVG: 46865500 -54.6123 20.4816 -56.7514 21.9361 47.284 19.5868 -55.7257 17.5316 45.1946 TIMING: 46865500 CPU: 50135.6, 0.00836611/step Wall: 50135.6, 0.00836611/step, 7.28433 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46865500 1856.4377 10303.9743 6816.1576 100.2779 -67592.6777 -712.7675 0.0000 0.0000 21907.8736 -27320.7240 309.5912 -49228.5976 -27150.3312 309.7055 -293.0602 -294.4413 310895.9306 12.8644 12.6221 LDB: ============= START OF LOAD BALANCING ============== 50141.2 LDB: ============== END OF LOAD BALANCING =============== 50141.2 LDB: =============== DONE WITH MIGRATION ================ 50141.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50141.5 LDB: Largest compute 138 load 0.040759 is 13.7% of average load 0.297623 LDB: Average compute 0.010240 is 3.4% of average load 0.297623 LDB: TIME 50141.5 LOAD: AVG 0.297623 MAX 0.317795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50141.5 LOAD: AVG 0.297623 MAX 0.317795 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50141.5 LOAD: AVG 0.297623 MAX 0.31355 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50141.5 LDB: =============== DONE WITH MIGRATION ================ 50141.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46866000 -185.454 -270.511 142.387 -270.511 -188.372 35.7015 142.387 35.7015 -154.823 GPRESSURE: 46866000 -128.37 -199.512 159.661 -528.09 -50.2585 183.062 12.4878 -3.09359 -263.939 PRESSAVG: 46866000 3.82744 31.5028 -39.7016 31.5028 13.4901 11.3494 -39.7016 11.3494 -29.8933 GPRESSAVG: 46866000 3.90015 30.3374 -40.1476 31.7447 12.7016 10.5665 -41.4057 10.4281 -29.8318 TIMING: 46866000 CPU: 50139.8, 0.00841321/step Wall: 50139.8, 0.0084132/step, 7.32416 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46866000 1864.2191 10310.2491 6812.2097 79.9638 -67706.5532 -736.0863 0.0000 0.0000 21679.3821 -27696.6156 306.3623 -49375.9977 -27511.9693 309.0193 -176.2164 -147.5224 309614.4568 -4.1919 -4.4100 PRESSURE: 46866500 -102.526 -60.4629 258.013 -60.4629 -360.83 -293.663 258.013 -293.663 -179.98 GPRESSURE: 46866500 -145.731 -9.26917 137.736 49.0241 -433.743 -295.937 8.68748 -229.37 34.4466 PRESSAVG: 46866500 -12.164 -20.2656 4.74221 -20.2656 38.1998 -45.7532 4.74221 -45.7532 45.0344 GPRESSAVG: 46866500 -11.958 -20.7111 5.06412 -19.84 37.6991 -44.9756 4.72601 -42.4712 42.1698 TIMING: 46866500 CPU: 50144, 0.0083679/step Wall: 50144, 0.0083679/step, 7.28356 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46866500 1857.0486 10401.9567 6876.0450 73.5643 -67759.6110 -705.4845 0.0000 0.0000 21796.3698 -27460.1112 308.0155 -49256.4810 -27292.8115 307.6981 -214.4453 -181.6759 310608.3848 23.6901 22.6370 PRESSURE: 46867000 -20.4025 4.28578 207.21 4.28578 -433.605 171.992 207.21 171.992 -108.573 GPRESSURE: 46867000 -5.7037 107.121 -0.00406691 15.1814 -416.263 292.906 375.575 184.167 -86.5266 PRESSAVG: 46867000 67.6013 -3.72947 -37.5208 -3.72947 -4.27772 69.628 -37.5208 69.628 -10.7648 GPRESSAVG: 46867000 67.6167 -3.92408 -37.2535 -2.70134 -3.34232 69.8957 -37.568 69.0673 -9.03222 TIMING: 46867000 CPU: 50148.2, 0.00836766/step Wall: 50148.2, 0.00836766/step, 7.28219 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46867000 1875.7173 10336.9341 6851.3512 86.5725 -67871.2572 -501.0551 0.0000 0.0000 22191.2957 -27030.4415 313.5964 -49221.7371 -26862.1447 310.4824 -187.5269 -169.4978 311194.3636 17.5196 18.4140 PRESSURE: 46867500 602.948 432.856 -127.289 432.856 -4.64253 261.192 -127.289 261.192 -25.2672 GPRESSURE: 46867500 548.116 155.331 -56.9906 606.437 6.70957 262.585 -50.7677 380.65 78.1044 PRESSAVG: 46867500 2.33919 76.026 -36.1402 76.026 -12.5756 -10.569 -36.1402 -10.569 -4.86314 GPRESSAVG: 46867500 1.25005 77.8249 -35.7357 72.1794 -13.901 -10.6927 -36.5489 -9.60068 -6.3406 TIMING: 46867500 CPU: 50152.3, 0.00836476/step Wall: 50152.3, 0.00836476/step, 7.2785 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46867500 1884.1475 10416.1620 6837.0978 83.4072 -67695.4715 -706.3482 0.0000 0.0000 21981.4071 -27199.5983 310.6304 -49181.0053 -27026.6378 310.6511 191.0128 210.9766 310999.6308 -5.0332 -6.3305 LDB: ============= START OF LOAD BALANCING ============== 50154.6 LDB: ============== END OF LOAD BALANCING =============== 50154.6 LDB: =============== DONE WITH MIGRATION ================ 50154.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50154.9 LDB: Largest compute 143 load 0.043373 is 14.6% of average load 0.297452 LDB: Average compute 0.010247 is 3.4% of average load 0.297452 LDB: TIME 50154.9 LOAD: AVG 0.297452 MAX 0.3263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50154.9 LOAD: AVG 0.297452 MAX 0.3263 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50154.9 LOAD: AVG 0.297452 MAX 0.313744 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50154.9 LDB: =============== DONE WITH MIGRATION ================ 50154.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46868000 354.381 -126.553 270.21 -126.553 183.263 -186.565 270.21 -186.565 -546.884 GPRESSURE: 46868000 280.496 -87.82 77.3762 -78.1053 289.348 -287.386 145.939 -66.5806 -518.435 PRESSAVG: 46868000 -71.0263 31.4395 -18.1629 31.4395 34.1357 26.3892 -18.1629 26.3892 24.375 GPRESSAVG: 46868000 -69.8995 31.4071 -18.4439 32.9034 35.4686 27.4721 -20.692 27.7741 26.2121 TIMING: 46868000 CPU: 50156.6, 0.00843566/step Wall: 50156.6, 0.00843566/step, 7.33903 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46868000 1843.6793 10523.4330 6837.2241 78.9624 -67815.5527 -698.2124 0.0000 0.0000 22078.8769 -27151.5895 312.0078 -49230.4664 -26979.0869 310.6602 -3.0802 17.1365 310465.3861 -4.1719 -2.7396 PRESSURE: 46868500 138.354 17.6032 195.903 17.6032 119.264 -30.6815 195.903 -30.6815 357.216 GPRESSURE: 46868500 199.858 143.871 124.235 43.7877 100.092 -14.2581 81.9951 -40.7657 341.416 PRESSAVG: 46868500 94.9634 93.1715 -9.98667 93.1715 5.44446 -13.1896 -9.98667 -13.1896 -30.6286 GPRESSAVG: 46868500 95.733 94.6397 -10.1358 91.1547 6.91704 -13.5752 -11.0144 -13.8517 -30.4328 TIMING: 46868500 CPU: 50160.8, 0.00847852/step Wall: 50160.8, 0.00847852/step, 7.37513 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46868500 1815.9174 10323.9030 6821.0418 86.3383 -67903.7297 -604.4613 0.0000 0.0000 22050.3854 -27410.6051 311.6051 -49460.9905 -27229.7812 309.6214 204.9445 213.7889 309439.7292 23.2598 24.0724 PRESSURE: 46869000 462.584 -352.995 -108.913 -352.995 123.746 -77.2073 -108.913 -77.2073 -25.2367 GPRESSURE: 46869000 358.868 -309.823 -89.1398 -307.086 98.6438 34.4593 -106.207 -46.9931 154.809 PRESSAVG: 46869000 27.9584 16.816 18.7268 16.816 -8.57611 -69.1336 18.7268 -69.1336 30.7541 GPRESSAVG: 46869000 27.6347 13.2867 19.013 16.6785 -9.42777 -69.8833 18.059 -68.1224 31.2549 TIMING: 46869000 CPU: 50165.1, 0.00850559/step Wall: 50165.1, 0.00850559/step, 7.3975 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46869000 1847.3497 10229.1149 6850.9465 85.1109 -67724.9278 -619.9932 0.0000 0.0000 21819.9513 -27512.4477 308.3487 -49332.3990 -27348.8803 308.9767 187.0310 204.1067 310395.3235 16.7121 16.4873 LDB: ============= START OF LOAD BALANCING ============== 50168.1 LDB: ============== END OF LOAD BALANCING =============== 50168.1 LDB: =============== DONE WITH MIGRATION ================ 50168.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50168.5 LDB: Largest compute 952 load 0.041423 is 13.9% of average load 0.297937 LDB: Average compute 0.010246 is 3.4% of average load 0.297937 LDB: TIME 50168.5 LOAD: AVG 0.297937 MAX 0.324199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50168.5 LOAD: AVG 0.297937 MAX 0.324199 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50168.5 LOAD: AVG 0.297937 MAX 0.314137 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50168.5 LDB: =============== DONE WITH MIGRATION ================ 50168.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46869500 -368.92 -137.737 189.75 -137.737 -411.512 -217.922 189.75 -217.922 -492.548 GPRESSURE: 46869500 -311.277 -116.633 220.929 -90.7933 -372.713 -184.16 48.23 -382.754 -540.797 PRESSAVG: 46869500 28.5214 -35.2658 30.6994 -35.2658 40.1941 -2.25784 30.6994 -2.25784 20.9699 GPRESSAVG: 46869500 27.481 -33.1272 31.8251 -36.2622 39.415 -4.34913 30.2611 -0.151931 21.2516 TIMING: 46869500 CPU: 50169.3, 0.00844516/step Wall: 50169.3, 0.00844516/step, 7.34377 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46869500 1920.4827 10443.0187 6846.1286 73.8769 -67529.8438 -892.7307 0.0000 0.0000 21703.4961 -27435.5716 306.7031 -49139.0676 -27269.6736 308.4445 -424.3263 -408.2624 310705.2900 29.8951 29.3825 WRITING COORDINATES TO DCD FILE AT STEP 46870000 WRITING COORDINATES TO RESTART FILE AT STEP 46870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46870000 -371.829 -76.7369 -312.266 -76.7369 -221.661 -8.98721 -312.266 -8.98721 -798.792 GPRESSURE: 46870000 -307.885 -9.48388 -373.308 -99.8835 -170.463 196.618 -331.81 -106.726 -873.032 PRESSAVG: 46870000 17.7927 -65.6827 1.9445 -65.6827 -6.86785 -58.8345 1.9445 -58.8345 -0.62955 GPRESSAVG: 46870000 19.8294 -63.0666 3.04102 -67.009 -6.92452 -59.2298 3.58792 -57.8908 0.74149 TIMING: 46870000 CPU: 50173.5, 0.00838896/step Wall: 50173.5, 0.00838896/step, 7.29373 hours remaining, 3851.933594 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: 46870000 1903.5019 10392.6430 6889.8110 80.4976 -67688.3780 -802.5392 0.0000 0.0000 21825.4017 -27399.0619 308.4258 -49224.4636 -27224.3714 309.6787 -464.0937 -450.4600 311581.7006 3.4318 4.5488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46870000 PRESSURE: 46870500 490.22 -33.6767 57.522 -33.6767 48.5852 191.558 57.522 191.558 1204.1 GPRESSURE: 46870500 509.448 -30.0853 -33.3088 -157.976 165.881 237.087 25.2523 193.252 1109.9 PRESSAVG: 46870500 -0.740873 13.6174 -49.0202 13.6174 36.0943 -54.0131 -49.0202 -54.0131 2.95398 GPRESSAVG: 46870500 -0.135996 17.8555 -49.1243 13.9919 35.3626 -52.8267 -49.397 -53.1915 2.96873 TIMING: 46870500 CPU: 50177.6, 0.00832013/step Wall: 50177.6, 0.00832013/step, 7.23274 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46870500 1872.4378 10227.9085 6821.4698 79.3007 -67955.9990 -414.3696 0.0000 0.0000 21961.6335 -27407.6183 310.3509 -49369.2518 -27230.7589 309.8619 580.9685 595.0750 309571.3114 12.7692 12.7318 LDB: ============= START OF LOAD BALANCING ============== 50181.5 LDB: ============== END OF LOAD BALANCING =============== 50181.5 LDB: =============== DONE WITH MIGRATION ================ 50181.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50181.9 LDB: Largest compute 754 load 0.042665 is 14.3% of average load 0.297489 LDB: Average compute 0.010229 is 3.4% of average load 0.297489 LDB: TIME 50181.9 LOAD: AVG 0.297489 MAX 0.317543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50181.9 LOAD: AVG 0.297489 MAX 0.317543 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50181.9 LOAD: AVG 0.297489 MAX 0.313317 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50181.9 LDB: =============== DONE WITH MIGRATION ================ 50181.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46871000 -49.1134 -110.169 -46.9239 -110.169 -119.325 -217.006 -46.9239 -217.006 52.9111 GPRESSURE: 46871000 -64.8288 13.8626 -81.3117 -76.3082 -30.5195 -146.695 -47.2341 -312.288 67.3391 PRESSAVG: 46871000 33.5092 -85.9999 21.5048 -85.9999 -27.7814 42.679 21.5048 42.679 -5.56841 GPRESSAVG: 46871000 32.3426 -87.244 22.4862 -86.1377 -26.1282 41.2433 20.8057 43.4093 -3.97832 TIMING: 46871000 CPU: 50181.8, 0.00834649/step Wall: 50181.8, 0.00834649/step, 7.25449 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46871000 1851.0671 10284.7499 6823.8967 82.9036 -67770.1317 -685.0157 0.0000 0.0000 21927.4964 -27485.0336 309.8685 -49412.5300 -27323.2369 308.0742 -38.5091 -9.3364 310517.2660 0.0531 0.7454 PRESSURE: 46871500 -322.548 212.943 17.0952 212.943 170.25 -525.002 17.0952 -525.002 314.479 GPRESSURE: 46871500 -224.912 135.871 67.9855 -95.2729 221.624 -542.615 7.42289 -314.615 224.229 PRESSAVG: 46871500 -7.2401 24.6815 -24.7996 24.6815 2.03637 24.3938 -24.7996 24.3938 -19.2605 GPRESSAVG: 46871500 -8.22685 23.7386 -24.8851 23.5759 3.34638 24.6053 -28.609 24.7013 -19.176 TIMING: 46871500 CPU: 50186, 0.00838774/step Wall: 50186, 0.00838774/step, 7.28918 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46871500 1819.0311 10349.5632 6786.9806 86.4150 -67531.0063 -815.4469 0.0000 0.0000 21910.7175 -27393.7459 309.6314 -49304.4633 -27224.5305 308.9644 54.0604 73.6471 310064.2428 -8.1548 -8.0188 PRESSURE: 46872000 523.552 330.872 -40.7027 330.872 232.617 577.767 -40.7027 577.767 501.654 GPRESSURE: 46872000 597.056 482.03 -127.928 415.28 95.2691 623.059 42.2092 385.995 586.546 PRESSAVG: 46872000 25.7097 39.1657 -25.4824 39.1657 12.7041 -47.0389 -25.4824 -47.0389 -3.66329 GPRESSAVG: 46872000 24.5706 39.4668 -23.3307 37.9665 11.0273 -44.8815 -25.7547 -48.9612 -2.48602 TIMING: 46872000 CPU: 50190.2, 0.00836205/step Wall: 50190.2, 0.00836205/step, 7.2657 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46872000 1889.3903 10318.4751 6848.8973 75.0396 -67884.3323 -619.5441 0.0000 0.0000 22026.9992 -27345.0749 311.2746 -49372.0741 -27182.0784 310.1359 419.2745 426.2904 309420.5361 11.5835 11.0373 LDB: ============= START OF LOAD BALANCING ============== 50194.9 LDB: ============== END OF LOAD BALANCING =============== 50194.9 LDB: =============== DONE WITH MIGRATION ================ 50194.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50195.3 LDB: Largest compute 754 load 0.041986 is 14.1% of average load 0.297671 LDB: Average compute 0.010212 is 3.4% of average load 0.297671 LDB: TIME 50195.3 LOAD: AVG 0.297671 MAX 0.319491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50195.3 LOAD: AVG 0.297671 MAX 0.319491 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50195.3 LOAD: AVG 0.297671 MAX 0.313921 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50195.3 LDB: =============== DONE WITH MIGRATION ================ 50195.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46872500 88.5044 328.367 -29.5225 328.367 545.521 -75.1145 -29.5225 -75.1145 144.655 GPRESSURE: 46872500 109.275 214.446 92.6066 288.547 525.334 19.895 -26.2342 -247.898 91.8211 PRESSAVG: 46872500 9.16805 44.698 -9.05766 44.698 85.6752 -44.022 -9.05766 -44.022 -0.03711 GPRESSAVG: 46872500 8.76181 44.2126 -10.6893 45.1178 86.343 -45.2402 -7.66412 -42.9095 -1.55662 TIMING: 46872500 CPU: 50194.4, 0.00836868/step Wall: 50194.4, 0.00836868/step, 7.27029 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46872500 1874.0301 10521.6232 6850.5771 80.0728 -68186.2729 -203.0781 0.0000 0.0000 21933.9765 -27129.0713 309.9601 -49063.0478 -26960.6193 310.1788 259.5601 242.1434 311195.7145 31.6020 31.1827 PRESSURE: 46873000 208.517 -203.496 -191.422 -203.496 -178.942 -435.776 -191.422 -435.776 -127.164 GPRESSURE: 46873000 208.423 -133.361 -69.8175 -125.033 -45.0381 -309.063 -364.325 -447.986 -185.97 PRESSAVG: 46873000 -39.3076 -32.072 -42.382 -32.072 30.8638 15.2521 -42.382 15.2521 10.5566 GPRESSAVG: 46873000 -39.4737 -30.3805 -41.9668 -32.9605 30.6618 14.7782 -42.9652 15.5161 9.5373 TIMING: 46873000 CPU: 50198.6, 0.00839523/step Wall: 50198.6, 0.00839523/step, 7.29219 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46873000 1820.4497 10402.2355 6836.4612 84.7699 -67512.9748 -724.7980 0.0000 0.0000 22098.5180 -26995.3384 312.2853 -49093.8564 -26827.9013 311.1784 -32.5293 -7.5284 311413.0723 0.7043 0.2418 PRESSURE: 46873500 -957.636 155 578.758 155 -1205.55 165.134 578.758 165.134 -493.452 GPRESSURE: 46873500 -697.645 86.461 684.843 155.96 -1262.52 171.181 402.642 258.615 -599.066 PRESSAVG: 46873500 8.67728 -40.5071 -35.367 -40.5071 -32.7866 2.76354 -35.367 2.76354 -11.6847 GPRESSAVG: 46873500 8.8882 -40.5035 -35.6754 -41.9454 -32.9185 4.47247 -33.5122 1.23907 -11.8106 TIMING: 46873500 CPU: 50202.8, 0.00843044/step Wall: 50202.8, 0.00843044/step, 7.3216 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46873500 1843.5054 10303.9790 6830.9295 91.7059 -67688.3591 -687.0244 0.0000 0.0000 22103.3871 -27201.8766 312.3541 -49305.2638 -27021.6280 311.6127 -885.5459 -853.0778 312112.1588 -11.9313 -11.9470 LDB: ============= START OF LOAD BALANCING ============== 50208.4 LDB: ============== END OF LOAD BALANCING =============== 50208.4 LDB: =============== DONE WITH MIGRATION ================ 50208.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50208.7 LDB: Largest compute 754 load 0.044636 is 15.0% of average load 0.297852 LDB: Average compute 0.010259 is 3.4% of average load 0.297852 LDB: TIME 50208.7 LOAD: AVG 0.297852 MAX 0.325854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50208.7 LOAD: AVG 0.297852 MAX 0.325854 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50208.7 LOAD: AVG 0.297852 MAX 0.314117 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50208.7 LDB: =============== DONE WITH MIGRATION ================ 50208.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46874000 -755.503 30.8966 162.625 30.8966 -88.4078 -34.1197 162.625 -34.1197 -227.17 GPRESSURE: 46874000 -729.507 138.886 142.788 -8.5528 -76.1068 -46.04 172.367 62.71 -226.276 PRESSAVG: 46874000 -6.36642 -10.9907 24.1422 -10.9907 32.2114 -24.9015 24.1422 -24.9015 -9.84943 GPRESSAVG: 46874000 -6.74799 -11.9519 23.368 -10.4348 30.4711 -26.2449 24.1331 -22.7789 -7.6643 TIMING: 46874000 CPU: 50207, 0.00846332/step Wall: 50207, 0.00846332/step, 7.34898 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46874000 1889.1273 10375.6631 6865.7686 87.5310 -67773.2036 -764.2125 0.0000 0.0000 22040.8412 -27278.4849 311.4703 -49319.3262 -27099.5122 310.6392 -357.0271 -343.9634 311713.6539 5.3319 5.3529 PRESSURE: 46874500 -339.42 3.06634 -341.816 3.06634 -217.78 370.999 -341.816 370.999 87.4232 GPRESSURE: 46874500 -42.4109 -3.71625 -342.351 239.671 -249.131 425.283 -281.162 367.639 -139.465 PRESSAVG: 46874500 53.7104 12.8039 4.36507 12.8039 -65.7713 -42.3246 4.36507 -42.3246 -0.699946 GPRESSAVG: 46874500 52.8598 13.6744 5.31094 10.8671 -66.4398 -43.1083 2.58971 -43.9986 -0.889774 TIMING: 46874500 CPU: 50211.2, 0.00840555/step Wall: 50211.2, 0.00840555/step, 7.29765 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46874500 1928.0143 10488.1453 6839.5292 98.7549 -67851.8979 -509.5405 0.0000 0.0000 21683.2556 -27323.7391 306.4170 -49006.9948 -27162.0710 310.6612 -156.5921 -143.6689 310778.9331 -4.2536 -4.8233 WRITING COORDINATES TO DCD FILE AT STEP 46875000 WRITING COORDINATES TO RESTART FILE AT STEP 46875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46875000 12.9182 163.157 -135.378 163.157 147.778 179.419 -135.378 179.419 -257.025 GPRESSURE: 46875000 -22.9207 92.4653 -195.66 149.237 61.826 75.3479 -10.7037 257.198 -108.065 PRESSAVG: 46875000 27.4239 0.638237 18.0611 0.638237 -30.1255 -38.4203 18.0611 -38.4203 1.7183 GPRESSAVG: 46875000 28.3921 1.43898 17.8351 1.62781 -30.7743 -37.6969 18.2193 -37.9089 1.97806 TIMING: 46875000 CPU: 50215.4, 0.00842115/step Wall: 50215.4, 0.00842115/step, 7.31003 hours remaining, 3851.933594 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: 46875000 1934.0148 10306.0896 6848.4179 78.5279 -67756.4305 -751.4339 0.0000 0.0000 21982.9364 -27357.8779 310.6520 -49340.8142 -27178.9270 309.8725 -32.1095 -23.0533 310788.4762 -0.3278 -0.1347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46875000 PRESSURE: 46875500 251.937 327.156 -180.126 327.156 -193.273 -84.7292 -180.126 -84.7292 -493.065 GPRESSURE: 46875500 183.027 112.846 -290.94 217.771 -41.6654 -96.8594 -92.4953 1.22655 -617.507 PRESSAVG: 46875500 -66.3996 -5.39289 -47.8524 -5.39289 -10.2657 -64.3387 -47.8524 -64.3387 -24.2354 GPRESSAVG: 46875500 -68.9107 -6.43039 -46.1036 -5.54043 -7.75964 -65.0122 -47.7524 -60.845 -25.5089 TIMING: 46875500 CPU: 50219.6, 0.00843668/step Wall: 50219.6, 0.00843668/step, 7.32233 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46875500 1824.3589 10415.9687 6773.7334 84.8100 -67660.7495 -651.0308 0.0000 0.0000 22097.1542 -27115.7551 312.2660 -49212.9093 -26942.7497 311.2666 -144.8006 -158.7152 310613.1517 -33.6336 -34.0597 LDB: ============= START OF LOAD BALANCING ============== 50221.9 LDB: ============== END OF LOAD BALANCING =============== 50221.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50221.9 LDB: ============= START OF LOAD BALANCING ============== 50222.2 LDB: Largest compute 754 load 0.041863 is 14.1% of average load 0.297415 LDB: Average compute 0.010213 is 3.4% of average load 0.297415 LDB: TIME 50222.2 LOAD: AVG 0.297415 MAX 0.320639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50222.2 LOAD: AVG 0.297415 MAX 0.320639 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50222.2 LOAD: AVG 0.297415 MAX 0.313429 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50222.2 LDB: =============== DONE WITH MIGRATION ================ 50222.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46876000 -806.6 -369.481 -447.887 -369.481 -747.982 -496.398 -447.887 -496.398 -1016.91 GPRESSURE: 46876000 -841.724 -250.455 -197.508 -245.597 -600.978 -662.926 -294.185 -384.513 -1068.03 PRESSAVG: 46876000 38.1457 -9.85192 -5.93379 -9.85192 -27.133 -52.7266 -5.93379 -52.7266 3.82393 GPRESSAVG: 46876000 38.5338 -10.905 -6.25106 -8.90232 -27.4021 -51.3171 -6.31776 -52.4185 4.50102 TIMING: 46876000 CPU: 50223.8, 0.00838897/step Wall: 50223.8, 0.00838897/step, 7.27976 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46876000 1928.0889 10419.0893 6863.6013 88.0860 -67707.8164 -661.3641 0.0000 0.0000 21972.3908 -27097.9242 310.5029 -49070.3150 -26931.7311 311.5543 -857.1654 -836.9103 312169.8839 4.9455 5.2109 PRESSURE: 46876500 -53.1087 146.122 430.76 146.122 -704.558 4.2498 430.76 4.2498 -200.449 GPRESSURE: 46876500 -154.471 252.35 274.065 -40.5613 -518.454 57.7486 344.275 -180.274 -234.447 PRESSAVG: 46876500 7.17812 -23.4391 10.5583 -23.4391 -51.7769 10.433 10.5583 10.433 -0.380884 GPRESSAVG: 46876500 6.3693 -23.8031 10.9322 -25.6797 -51.8332 9.50845 11.0105 11.2128 -1.33169 TIMING: 46876500 CPU: 50228, 0.00834362/step Wall: 50228, 0.00834362/step, 7.23925 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46876500 1877.3810 10371.7078 6790.2424 78.8101 -67541.7032 -550.7705 0.0000 0.0000 22074.0096 -26900.3227 311.9390 -48974.3323 -26726.1231 311.7145 -319.3718 -302.4573 312893.5026 -14.9932 -15.5985 PRESSURE: 46877000 39.3561 -172.527 601.374 -172.527 20.6653 -543.851 601.374 -543.851 674.416 GPRESSURE: 46877000 161.582 -205.721 473.345 -3.9928 -51.5261 -446.693 617.902 -692.149 665.347 PRESSAVG: 46877000 -6.20398 -23.9432 -21.316 -23.9432 -19.9319 -19.3783 -21.316 -19.3783 -22.9188 GPRESSAVG: 46877000 -6.92982 -26.9163 -21.3849 -21.1758 -21.6463 -20.5439 -22.2206 -20.7053 -23.0238 TIMING: 46877000 CPU: 50232.2, 0.00830334/step Wall: 50232.2, 0.00830335/step, 7.20315 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46877000 1937.5452 10319.4920 6882.8913 78.8376 -67851.1296 -637.0469 0.0000 0.0000 22105.6251 -27163.7854 312.3857 -49269.4104 -26992.5806 311.5062 244.8126 258.4677 310579.9982 -16.3516 -17.2000 LDB: ============= START OF LOAD BALANCING ============== 50235.2 LDB: ============== END OF LOAD BALANCING =============== 50235.2 LDB: =============== DONE WITH MIGRATION ================ 50235.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50235.5 LDB: Largest compute 754 load 0.041062 is 13.9% of average load 0.295986 LDB: Average compute 0.010185 is 3.4% of average load 0.295986 LDB: TIME 50235.6 LOAD: AVG 0.295986 MAX 0.317616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50235.6 LOAD: AVG 0.295986 MAX 0.317616 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50235.6 LOAD: AVG 0.295986 MAX 0.31107 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50235.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50235.6 PRESSURE: 46877500 -258.313 1.32388 -186.929 1.32388 -193.876 -88.8138 -186.929 -88.8138 622.786 GPRESSURE: 46877500 -191.557 154.307 -134.215 232.872 -143.703 -40.3201 -283.993 -119.474 597.099 PRESSAVG: 46877500 -41.8198 -56.1453 -7.30899 -56.1453 -45.0908 -18.0767 -7.30899 -18.0767 16.6504 GPRESSAVG: 46877500 -42.9603 -53.1901 -8.49308 -57.1509 -45.5639 -21.1282 -8.37715 -17.425 16.2266 TIMING: 46877500 CPU: 50236.4, 0.00838113/step Wall: 50236.4, 0.00838113/step, 7.26947 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46877500 1879.3513 10398.3988 6830.6078 82.4021 -67458.1207 -771.2244 0.0000 0.0000 22176.9982 -26861.5869 313.3944 -49038.5851 -26694.1990 311.2575 56.8656 87.2798 312146.3324 -23.4201 -24.0992 PRESSURE: 46878000 285.094 165.802 -74.9799 165.802 -295.188 152.363 -74.9799 152.363 36.8967 GPRESSURE: 46878000 322.347 411.076 -19.3867 288.763 -60.6179 319.535 28.0306 -132.151 -99.5594 PRESSAVG: 46878000 -20.9128 -34.6253 -5.3301 -34.6253 -18.1186 -10.9868 -5.3301 -10.9868 -24.0089 GPRESSAVG: 46878000 -20.2924 -35.2824 -4.99729 -35.418 -17.9801 -10.8331 -5.05968 -10.0269 -23.6276 TIMING: 46878000 CPU: 50240.5, 0.00839361/step Wall: 50240.5, 0.00839361/step, 7.27913 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46878000 1834.5498 10399.8748 6873.5256 92.6675 -67693.0552 -590.5210 0.0000 0.0000 21847.2113 -27235.7472 308.7340 -49082.9584 -27065.7635 311.1563 8.9343 54.0566 311114.6555 -21.0134 -20.6334 PRESSURE: 46878500 61.5752 44.6556 -436.061 44.6556 162.132 102.325 -436.061 102.325 -538.887 GPRESSURE: 46878500 117.217 -119.536 -369.261 -39.0187 214.804 86.5966 -561.118 166.484 -583.903 PRESSAVG: 46878500 26.5243 -31.116 -60.701 -31.116 -24.8646 -5.73321 -60.701 -5.73321 -0.0695079 GPRESSAVG: 46878500 25.8991 -29.8368 -61.2235 -33.305 -27.2062 -7.10828 -61.7204 -5.5497 1.66037 TIMING: 46878500 CPU: 50244.7, 0.00834177/step Wall: 50244.7, 0.00834177/step, 7.23301 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46878500 1863.6263 10263.2258 6858.7804 82.3480 -67746.9299 -646.1143 0.0000 0.0000 22135.9809 -27189.0827 312.8147 -49325.0637 -27010.7946 310.2730 -105.0600 -83.9611 311799.1119 0.5301 0.1178 LDB: ============= START OF LOAD BALANCING ============== 50248.6 LDB: ============== END OF LOAD BALANCING =============== 50248.6 LDB: =============== DONE WITH MIGRATION ================ 50248.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50248.9 LDB: Largest compute 754 load 0.042418 is 14.3% of average load 0.297199 LDB: Average compute 0.010224 is 3.4% of average load 0.297199 LDB: TIME 50249 LOAD: AVG 0.297199 MAX 0.320899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50249 LOAD: AVG 0.297199 MAX 0.320899 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50249 LOAD: AVG 0.297199 MAX 0.3126 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50249 LDB: =============== DONE WITH MIGRATION ================ 50249 Info: useSync: 1 useProxySync: 0 PRESSURE: 46879000 -98.2989 -280.059 191.483 -280.059 180.133 45.2368 191.483 45.2368 277.022 GPRESSURE: 46879000 61.273 -276.785 181.769 -363.908 125.182 85.9424 169.021 102.582 244.669 PRESSAVG: 46879000 -54.824 -13.9286 -48.6372 -13.9286 39.034 -11.0023 -48.6372 -11.0023 7.11788 GPRESSAVG: 46879000 -54.4774 -16.5747 -47.1847 -15.1273 39.1226 -10.9426 -48.6603 -11.4072 6.18487 TIMING: 46879000 CPU: 50248.9, 0.00834858/step Wall: 50248.9, 0.00834858/step, 7.23775 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46879000 1888.5388 10397.3270 6842.2276 86.5132 -67427.6852 -885.5003 0.0000 0.0000 21802.1957 -27296.3833 308.0978 -49098.5790 -27133.4103 309.8816 119.6189 143.7080 310439.1721 -2.8907 -3.0566 PRESSURE: 46879500 -334.019 -296.595 -569.033 -296.595 241.628 112.734 -569.033 112.734 -197.912 GPRESSURE: 46879500 -371.668 -8.65264 -447.393 -410.174 264.232 -48.7591 -490.221 234.992 -126.657 PRESSAVG: 46879500 62.3108 -50.1302 -59.1018 -50.1302 -55.4397 -38.8066 -59.1018 -38.8066 8.5223 GPRESSAVG: 46879500 62.3991 -51.7438 -59.37 -47.8681 -55.4578 -41.1012 -56.6675 -37.1439 8.2655 TIMING: 46879500 CPU: 50253.1, 0.00835988/step Wall: 50253.1, 0.00835988/step, 7.24639 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46879500 1826.8843 10417.0203 6844.9570 79.7552 -67843.1881 -577.1461 0.0000 0.0000 22068.0179 -27183.6995 311.8543 -49251.7173 -27016.4422 310.3527 -96.7673 -78.0309 310628.6016 5.1311 5.0689 WRITING COORDINATES TO DCD FILE AT STEP 46880000 WRITING COORDINATES TO RESTART FILE AT STEP 46880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46880000 -656.207 208.663 -260.902 208.663 -148.341 -431.753 -260.902 -431.753 686.558 GPRESSURE: 46880000 -466.092 245.704 -122.687 154.018 -292.371 -460.764 -207.238 -227.252 671.826 PRESSAVG: 46880000 15.0124 -36.1821 -16.7744 -36.1821 10.7296 -34.3057 -16.7744 -34.3057 5.56228 GPRESSAVG: 46880000 12.427 -34.6632 -15.5856 -37.7517 10.9845 -34.9196 -17.4627 -36.4692 7.27362 TIMING: 46880000 CPU: 50257.4, 0.0086292/step Wall: 50257.4, 0.0086292/step, 7.47864 hours remaining, 3851.933594 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: 46880000 1846.4726 10413.9936 6829.5518 82.7376 -67468.0245 -944.8100 0.0000 0.0000 21996.7556 -27243.3233 310.8473 -49240.0790 -27072.5693 310.6325 -39.3302 -28.8792 309303.5729 10.4347 10.2284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46880000 LDB: ============= START OF LOAD BALANCING ============== 50262.1 LDB: ============== END OF LOAD BALANCING =============== 50262.1 LDB: =============== DONE WITH MIGRATION ================ 50262.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50262.5 LDB: Largest compute 134 load 0.040158 is 13.5% of average load 0.297926 LDB: Average compute 0.010265 is 3.4% of average load 0.297926 LDB: TIME 50262.5 LOAD: AVG 0.297926 MAX 0.320728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50262.5 LOAD: AVG 0.297926 MAX 0.320728 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50262.5 LOAD: AVG 0.297926 MAX 0.314145 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50262.5 LDB: =============== DONE WITH MIGRATION ================ 50262.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46880500 410.809 -143.892 -48.4897 -143.892 196.331 122.041 -48.4897 122.041 57.2798 GPRESSURE: 46880500 400.047 32.1732 -115.623 -29.9194 209.878 139.748 120.594 48.1536 141.138 PRESSAVG: 46880500 29.2475 -59.9412 -36.486 -59.9412 26.1422 -23.7857 -36.486 -23.7857 4.25416 GPRESSAVG: 46880500 27.7332 -59.9163 -37.6996 -59.3833 26.4579 -21.5941 -36.8094 -24.8661 3.70727 TIMING: 46880500 CPU: 50261.6, 0.00840216/step Wall: 50261.6, 0.00840216/step, 7.28071 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46880500 1874.5969 10236.1094 6865.7554 81.3678 -67926.6182 -607.6431 0.0000 0.0000 22190.3663 -27286.0655 313.5833 -49476.4318 -27101.8262 309.8158 221.4732 250.3543 308375.8283 19.8813 19.2994 PRESSURE: 46881000 393.918 206.604 449.107 206.604 316.777 -198.369 449.107 -198.369 895.858 GPRESSURE: 46881000 368.197 209.592 373.313 164.035 352.99 -233.555 642.941 7.62189 976.616 PRESSAVG: 46881000 48.7064 41.8897 -32.4264 41.8897 -55.475 -13.9083 -32.4264 -13.9083 -6.38769 GPRESSAVG: 46881000 49.3586 43.1343 -32.2377 41.8564 -53.611 -14.0841 -31.9271 -13.4133 -6.55272 TIMING: 46881000 CPU: 50265.8, 0.0083626/step Wall: 50265.8, 0.0083626/step, 7.24527 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46881000 1849.6440 10332.3058 6813.9986 76.6229 -67740.8255 -640.3754 0.0000 0.0000 21843.9049 -27464.7247 308.6872 -49308.6296 -27284.6754 309.2064 535.5179 565.9341 309494.0695 -4.3854 -3.6017 PRESSURE: 46881500 -281.639 111.824 -67.5571 111.824 -151.917 111.369 -67.5571 111.369 -1017.21 GPRESSURE: 46881500 -168.82 352.912 -198.822 -16.6692 -279.788 205.782 -156.151 -36.3501 -890.306 PRESSAVG: 46881500 3.28236 -80.5062 31.7629 -80.5062 -15.8842 3.86889 31.7629 3.86889 -21.9641 GPRESSAVG: 46881500 2.78862 -78.4022 31.5421 -80.8488 -15.2215 5.3148 33.8755 2.65693 -20.5172 TIMING: 46881500 CPU: 50269.9, 0.00832852/step Wall: 50269.9, 0.00832852/step, 7.21458 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46881500 1833.9157 10312.5436 6863.3299 91.3140 -67693.3028 -783.8111 0.0000 0.0000 21995.0157 -27380.9950 310.8227 -49376.0108 -27213.5371 310.3079 -483.5877 -446.3048 311202.2190 -11.5220 -10.9834 LDB: ============= START OF LOAD BALANCING ============== 50275.5 LDB: ============== END OF LOAD BALANCING =============== 50275.5 LDB: =============== DONE WITH MIGRATION ================ 50275.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50275.8 LDB: Largest compute 754 load 0.043088 is 14.5% of average load 0.296540 LDB: Average compute 0.010201 is 3.4% of average load 0.296540 LDB: TIME 50275.8 LOAD: AVG 0.29654 MAX 0.317799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50275.9 LOAD: AVG 0.29654 MAX 0.317799 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50275.9 LOAD: AVG 0.29654 MAX 0.312391 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50275.9 LDB: =============== DONE WITH MIGRATION ================ 50275.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46882000 15.1967 -306.514 -495.345 -306.514 125.718 -121.488 -495.345 -121.488 233.496 GPRESSURE: 46882000 53.7298 -312.345 -518.766 -331.957 24.3284 -136.637 -540.724 -101.033 328.145 PRESSAVG: 46882000 51.5233 -60.7826 -50.2944 -60.7826 -76.5907 19.7767 -50.2944 19.7767 -45.3984 GPRESSAVG: 46882000 50.4443 -62.1997 -47.9611 -58.1569 -76.2204 18.6199 -51.5671 20.2101 -45.4218 TIMING: 46882000 CPU: 50274.1, 0.00839305/step Wall: 50274.1, 0.00839305/step, 7.26932 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46882000 1870.4053 10284.7595 6829.6299 75.5929 -67943.8867 -463.7469 0.0000 0.0000 21944.5518 -27402.6942 310.1095 -49347.2460 -27231.4330 309.4679 124.8037 135.4011 311112.2871 -23.4886 -23.7327 PRESSURE: 46882500 421.191 285.927 -314.762 285.927 -124.933 125.34 -314.762 125.34 131.788 GPRESSURE: 46882500 236.968 223.075 -173.022 372.723 -20.7002 144.189 -343.762 280.889 266.971 PRESSAVG: 46882500 83.5039 -44.7035 -26.3587 -44.7035 -57.3156 56.1502 -26.3587 56.1502 9.99986 GPRESSAVG: 46882500 85.0635 -42.727 -26.2321 -46.3173 -56.3655 53.598 -25.6804 56.4873 11.8215 TIMING: 46882500 CPU: 50278.3, 0.00832595/step Wall: 50278.3, 0.00832594/step, 7.21004 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46882500 1851.7615 10330.3255 6828.9499 73.8928 -67582.8730 -657.3194 0.0000 0.0000 22085.9389 -27069.3238 312.1076 -49155.2627 -26893.4741 310.6665 142.6817 161.0797 311591.4504 12.0627 13.5065 PRESSURE: 46883000 71.715 38.4943 -17.6608 38.4943 181.863 -280.889 -17.6608 -280.889 395.577 GPRESSURE: 46883000 22.3565 -65.8001 -34.5346 126.887 225.501 -287.207 44.4959 -122.334 471.864 PRESSAVG: 46883000 24.889 -19.7889 37.1905 -19.7889 6.94497 65.9449 37.1905 65.9449 -11.177 GPRESSAVG: 46883000 24.4874 -21.5772 38.2987 -19.5859 7.16792 64.6682 36.8859 67.148 -11.7347 TIMING: 46883000 CPU: 50282.5, 0.00840486/step Wall: 50282.5, 0.00840486/step, 7.27721 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46883000 1908.4244 10305.6729 6814.6319 89.8687 -67707.6989 -598.9450 0.0000 0.0000 21907.8624 -27280.1835 309.5911 -49188.0459 -27116.8866 310.7461 216.3851 239.9070 309848.1164 6.8856 6.6402 PRESSURE: 46883500 -418.132 100.228 -67.8797 100.228 -328.047 286.789 -67.8797 286.789 -148.88 GPRESSURE: 46883500 -416.342 60.7482 -131.042 199.612 -160.164 190.222 -38.1787 171.035 -295.363 PRESSAVG: 46883500 -6.76083 -24.3026 -39.0451 -24.3026 11.0799 48.1998 -39.0451 48.1998 34.7407 GPRESSAVG: 46883500 -7.85969 -23.2585 -41.1188 -24.5556 12.8886 48.1969 -40.0693 48.2724 33.0269 TIMING: 46883500 CPU: 50286.7, 0.00839697/step Wall: 50286.7, 0.00839697/step, 7.26921 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46883500 1894.1735 10313.2503 6806.7862 84.7873 -67572.0094 -712.5520 0.0000 0.0000 22061.4500 -27124.1142 311.7615 -49185.5641 -26948.1580 310.7721 -298.3532 -290.6228 310341.6777 13.0199 12.6853 LDB: ============= START OF LOAD BALANCING ============== 50288.9 LDB: ============== END OF LOAD BALANCING =============== 50288.9 LDB: =============== DONE WITH MIGRATION ================ 50288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50289.3 LDB: Largest compute 754 load 0.041375 is 13.9% of average load 0.297137 LDB: Average compute 0.010234 is 3.4% of average load 0.297137 LDB: TIME 50289.3 LOAD: AVG 0.297137 MAX 0.31901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50289.3 LOAD: AVG 0.297137 MAX 0.31901 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50289.3 LOAD: AVG 0.297137 MAX 0.312638 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50289.3 LDB: =============== DONE WITH MIGRATION ================ 50289.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46884000 -363.357 -218.323 31.8729 -218.323 240.172 115.196 31.8729 115.196 -33.596 GPRESSURE: 46884000 -293.87 -35.3601 -49.0603 -193.541 156.36 99.3813 -67.1576 40.94 45.7229 PRESSAVG: 46884000 -31.8915 11.6075 -35.6059 11.6075 5.1668 87.358 -35.6059 87.358 -23.5969 GPRESSAVG: 46884000 -32.2372 11.8998 -35.7711 11.785 4.97719 89.9587 -37.9197 87.1266 -23.8187 TIMING: 46884000 CPU: 50290.9, 0.00838672/step Wall: 50290.9, 0.00838672/step, 7.25917 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46884000 1849.3125 10237.7772 6825.7845 74.7936 -67456.8061 -659.4847 0.0000 0.0000 22008.8081 -27119.8148 311.0176 -49128.6229 -26942.7204 311.3613 -52.2603 -30.5957 311387.5102 -16.7739 -17.0263 PRESSURE: 46884500 -50.8827 -135.745 -106.153 -135.745 -107.196 552.243 -106.153 552.243 373.8 GPRESSURE: 46884500 -112.065 21.4807 -67.5109 -56.3968 -130.288 429.13 -201.178 629.782 522.667 PRESSAVG: 46884500 -65.2042 -58.6465 -1.24653 -58.6465 64.9629 46.0599 -1.24653 46.0599 -8.68099 GPRESSAVG: 46884500 -64.6022 -58.565 0.262459 -61.7949 64.4947 45.9189 0.719921 44.1048 -7.74047 TIMING: 46884500 CPU: 50295.1, 0.00833778/step Wall: 50295.1, 0.00833778/step, 7.21565 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46884500 1814.0437 10227.8408 6780.2399 83.9615 -67559.6081 -745.9287 0.0000 0.0000 21913.5217 -27485.9293 309.6710 -49399.4510 -27322.7791 309.9220 71.9070 93.4379 312312.5555 -2.9741 -2.6160 WRITING COORDINATES TO DCD FILE AT STEP 46885000 WRITING COORDINATES TO RESTART FILE AT STEP 46885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46885000 -104.024 -364.203 -4.41444 -364.203 -293.234 -87.7944 -4.41444 -87.7944 -414.791 GPRESSURE: 46885000 -110.17 -128.452 -15.8286 -298.793 -254.07 10.3748 6.6431 -253.33 -447.569 PRESSAVG: 46885000 -31.2706 -53.3509 -0.652323 -53.3509 17.1923 19.8995 -0.652323 19.8995 29.4256 GPRESSAVG: 46885000 -32.4184 -54.0759 -2.03631 -52.9155 18.3935 19.3644 -0.367115 19.7452 28.8602 TIMING: 46885000 CPU: 50299.2, 0.00835916/step Wall: 50299.2, 0.00835916/step, 7.233 hours remaining, 3851.933594 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: 46885000 1902.0868 10510.3368 6800.3611 80.2093 -67903.5847 -555.8026 0.0000 0.0000 22071.3911 -27095.0023 311.9020 -49166.3934 -26920.5233 309.8481 -270.6829 -270.6032 310875.0432 5.1158 4.9451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46885000 LDB: ============= START OF LOAD BALANCING ============== 50302.4 LDB: ============== END OF LOAD BALANCING =============== 50302.4 LDB: =============== DONE WITH MIGRATION ================ 50302.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50302.8 LDB: Largest compute 754 load 0.042418 is 14.2% of average load 0.298797 LDB: Average compute 0.010256 is 3.4% of average load 0.298797 LDB: TIME 50302.8 LOAD: AVG 0.298797 MAX 0.332057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50302.8 LOAD: AVG 0.298797 MAX 0.332057 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50302.8 LOAD: AVG 0.298797 MAX 0.315129 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50302.8 LDB: =============== DONE WITH MIGRATION ================ 50302.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46885500 158.148 130.861 -17.3444 130.861 -4.50087 -380.273 -17.3444 -380.273 304.645 GPRESSURE: 46885500 254.355 332.536 -57.9707 292.606 7.78543 -348.686 5.55767 -130.353 289.805 PRESSAVG: 46885500 26.8979 9.28039 34.6114 9.28039 61.9031 17.1981 34.6114 17.1981 -11.4282 GPRESSAVG: 46885500 29.884 12.2535 34.7371 8.74017 60.6775 18.1106 34.5569 17.941 -11.0426 TIMING: 46885500 CPU: 50303.6, 0.0086432/step Wall: 50303.6, 0.00864319/step, 7.47756 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46885500 1887.5074 10377.4663 6829.2115 83.9119 -68101.0526 -492.5251 0.0000 0.0000 22029.0986 -27386.3821 311.3043 -49415.4807 -27218.2216 310.6854 152.7638 183.9818 309570.9064 25.7909 26.5063 PRESSURE: 46886000 -475.067 6.07731 45.7809 6.07731 -46.4428 -354.153 45.7809 -354.153 -168.721 GPRESSURE: 46886000 -418.066 48.2935 30.5287 25.2984 -32.542 -174.272 18.4795 -409.866 -183.206 PRESSAVG: 46886000 -35.9311 -10.8783 -16.4933 -10.8783 5.59823 7.03813 -16.4933 7.03813 27.4716 GPRESSAVG: 46886000 -34.3648 -12.2118 -18.2441 -9.18396 5.36392 7.0265 -16.8305 8.03239 27.6601 TIMING: 46886000 CPU: 50307.7, 0.0083451/step Wall: 50307.7, 0.0083451/step, 7.21851 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46886000 1807.6277 10281.6330 6865.5761 88.9250 -67684.3930 -782.5448 0.0000 0.0000 21948.3823 -27474.7936 310.1637 -49423.1759 -27302.3639 309.7912 -230.0769 -211.2714 311219.1711 -0.9538 -0.4469 PRESSURE: 46886500 -562.563 -64.9957 -164.304 -64.9957 -268.797 135.132 -164.304 135.132 240.099 GPRESSURE: 46886500 -500.073 -132.299 -144.268 -23.2784 -290.476 56.9888 -164.129 142.412 278.821 PRESSAVG: 46886500 9.39623 7.91069 -13.0083 7.91069 33.2277 26.0379 -13.0083 26.0379 10.7804 GPRESSAVG: 46886500 7.65451 10.0797 -12.1094 7.00754 34.1625 26.6813 -13.0408 26.3444 13.2355 TIMING: 46886500 CPU: 50312, 0.00843705/step Wall: 50312, 0.00843705/step, 7.29688 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46886500 1807.2170 10293.3697 6871.0439 73.4354 -67780.5348 -705.4251 0.0000 0.0000 21787.4611 -27653.4329 307.8896 -49440.8940 -27475.1902 309.0721 -197.0870 -170.5762 310075.9883 17.8014 18.3508 LDB: ============= START OF LOAD BALANCING ============== 50315.9 LDB: ============== END OF LOAD BALANCING =============== 50315.9 LDB: =============== DONE WITH MIGRATION ================ 50315.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50316.2 LDB: Largest compute 754 load 0.044199 is 14.9% of average load 0.296316 LDB: Average compute 0.010195 is 3.4% of average load 0.296316 LDB: TIME 50316.2 LOAD: AVG 0.296316 MAX 0.322601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50316.2 LOAD: AVG 0.296316 MAX 0.322601 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50316.2 LOAD: AVG 0.296316 MAX 0.311975 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50316.2 LDB: =============== DONE WITH MIGRATION ================ 50316.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46887000 -131.088 -198.506 -87.9679 -198.506 -605.242 8.93136 -87.9679 8.93136 23.6101 GPRESSURE: 46887000 -244.416 -209.515 -108.699 -90.7168 -456.761 -108.161 -11.9158 7.84219 98.9309 PRESSAVG: 46887000 -18.4752 18.8234 -15.8276 18.8234 3.13343 -19.857 -15.8276 -19.857 -13.6976 GPRESSAVG: 46887000 -18.3287 18.8272 -16.5832 21.7979 3.22999 -18.7224 -15.1052 -21.344 -12.8516 TIMING: 46887000 CPU: 50316.2, 0.00846397/step Wall: 50316.2, 0.00846397/step, 7.31898 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46887000 1876.0269 10326.6369 6811.2308 81.2644 -67397.2139 -854.3658 0.0000 0.0000 21883.4487 -27272.9720 309.2461 -49156.4208 -27104.6984 308.8707 -237.5732 -200.7485 311825.1968 -9.6798 -9.3168 PRESSURE: 46887500 205.2 29.1959 0.848758 29.1959 208.554 253.313 0.848758 253.313 -369.776 GPRESSURE: 46887500 248.245 48.5367 149.743 180.792 249.944 250.72 41.4829 319.957 -393.302 PRESSAVG: 46887500 -17.0765 51.5801 -27.4675 51.5801 70.4603 18.0448 -27.4675 18.0448 -2.75383 GPRESSAVG: 46887500 -17.6518 51.2135 -27.3088 52.897 68.4746 19.2871 -26.5303 18.4184 -2.37695 TIMING: 46887500 CPU: 50320.4, 0.00836082/step Wall: 50320.4, 0.00836082/step, 7.22862 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46887500 1844.4278 10397.8888 6854.9391 86.1595 -67632.7754 -641.6829 0.0000 0.0000 22015.6860 -27075.3571 311.1148 -49091.0432 -26891.4462 311.4292 14.6594 34.9622 310545.4088 16.8766 16.1486 PRESSURE: 46888000 79.9886 235.322 -71.728 235.322 174.261 372.57 -71.728 372.57 461.713 GPRESSURE: 46888000 221.871 52.509 88.5545 183.165 246.048 292.365 35.0245 275.635 308.631 PRESSAVG: 46888000 -13.5465 40.6726 36.7461 40.6726 28.0334 6.04058 36.7461 6.04058 -17.9557 GPRESSAVG: 46888000 -11.8517 39.6871 36.6563 38.9045 27.5409 5.86438 36.593 6.16397 -17.5201 TIMING: 46888000 CPU: 50324.5, 0.00834746/step Wall: 50324.5, 0.00834746/step, 7.21591 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46888000 1803.9584 10515.3821 6823.8516 84.9195 -67524.1217 -636.4767 0.0000 0.0000 22001.4148 -26931.0720 310.9131 -48932.4867 -26765.6844 310.8248 238.6544 258.8497 311481.7719 -1.1563 -0.6103 LDB: ============= START OF LOAD BALANCING ============== 50329.3 LDB: ============== END OF LOAD BALANCING =============== 50329.3 LDB: =============== DONE WITH MIGRATION ================ 50329.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50329.6 LDB: Largest compute 754 load 0.044536 is 14.9% of average load 0.298323 LDB: Average compute 0.010251 is 3.4% of average load 0.298323 LDB: TIME 50329.6 LOAD: AVG 0.298323 MAX 0.320144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50329.6 LOAD: AVG 0.298323 MAX 0.320144 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50329.6 LOAD: AVG 0.298323 MAX 0.314354 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50329.6 LDB: =============== DONE WITH MIGRATION ================ 50329.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46888500 -260.449 -122.288 367.618 -122.288 -405.402 38.4035 367.618 38.4035 -495.64 GPRESSURE: 46888500 -202.96 -149.925 270.121 -322.085 -428.939 -168.398 253.648 76.6496 -452.781 PRESSAVG: 46888500 57.3276 10.4215 38.1424 10.4215 -26.5182 1.50888 38.1424 1.50888 -12.8027 GPRESSAVG: 46888500 57.1082 11.74 36.6012 11.2147 -25.2302 -0.694178 36.1298 2.17155 -12.2801 TIMING: 46888500 CPU: 50328.7, 0.00840099/step Wall: 50328.7, 0.00840099/step, 7.26102 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46888500 1921.2049 10325.6370 6873.5435 91.2267 -67648.2034 -663.0428 0.0000 0.0000 22117.4485 -26982.1856 312.5528 -49099.6341 -26802.7596 311.7214 -387.1640 -361.5600 311644.7144 6.0022 6.5326 PRESSURE: 46889000 -332.278 62.7347 -112.082 62.7347 97.2581 160.7 -112.082 160.7 -127.649 GPRESSURE: 46889000 -253.475 231.005 -147.699 11.9308 35.0966 145.306 -44.4326 -5.86551 -100.51 PRESSAVG: 46889000 71.6192 -36.6581 1.34609 -36.6581 -46.6 -42.4284 1.34609 -42.4284 -15.1448 GPRESSAVG: 46889000 70.6755 -37.0494 3.48409 -35.6981 -47.3201 -40.6901 1.90721 -42.2489 -14.9117 TIMING: 46889000 CPU: 50332.9, 0.00833316/step Wall: 50332.9, 0.00833316/step, 7.20124 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46889000 1943.7534 10540.4056 6787.7138 78.8702 -67458.2591 -813.4677 0.0000 0.0000 21925.1362 -26995.8477 309.8352 -48920.9838 -26828.8598 311.1577 -120.8898 -106.2961 310768.9100 3.2915 2.8146 PRESSURE: 46889500 -161.155 -218.633 355.798 -218.633 24.7265 204.307 355.798 204.307 -258.563 GPRESSURE: 46889500 30.0168 -179.689 383.374 -168.307 -7.99825 242.219 141.663 110.163 -257.107 PRESSAVG: 46889500 124.855 -38.6316 47.8105 -38.6316 -72.8209 30.5692 47.8105 30.5692 16.0784 GPRESSAVG: 46889500 123.98 -39.9188 46.4355 -39.1968 -72.5879 30.7881 46.9063 30.8563 16.7354 TIMING: 46889500 CPU: 50337.1, 0.00838823/step Wall: 50337.1, 0.00838823/step, 7.24766 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46889500 1908.6269 10303.1588 6857.8001 94.3756 -67636.5242 -624.2989 0.0000 0.0000 22045.8833 -27050.9784 311.5415 -49096.8617 -26876.2414 311.8096 -131.6636 -78.3630 310995.4358 22.7042 22.7091 LDB: ============= START OF LOAD BALANCING ============== 50342.7 LDB: ============== END OF LOAD BALANCING =============== 50342.7 LDB: =============== DONE WITH MIGRATION ================ 50342.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50343 LDB: Largest compute 754 load 0.045636 is 15.3% of average load 0.298520 LDB: Average compute 0.010255 is 3.4% of average load 0.298520 LDB: TIME 50343 LOAD: AVG 0.29852 MAX 0.319218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50343 LOAD: AVG 0.29852 MAX 0.319218 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50343 LOAD: AVG 0.29852 MAX 0.314687 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50343 LDB: =============== DONE WITH MIGRATION ================ 50343 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46890000 WRITING COORDINATES TO RESTART FILE AT STEP 46890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46890000 100.533 314.988 -285.131 314.988 219.751 -122.298 -285.131 -122.298 307.992 GPRESSURE: 46890000 136.495 175.846 -212.696 358.377 297.31 -204.407 -318.425 85.848 212.499 PRESSAVG: 46890000 43.5732 -31.6315 -6.95485 -31.6315 -72.5726 -2.0243 -6.95485 -2.0243 7.84131 GPRESSAVG: 46890000 43.041 -30.903 -6.0159 -33.8627 -72.104 -3.16741 -8.68148 -3.03524 8.82119 TIMING: 46890000 CPU: 50341.3, 0.00838987/step Wall: 50341.3, 0.00838987/step, 7.24792 hours remaining, 3851.933594 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: 46890000 1843.4991 10293.5841 6823.6164 77.5380 -67504.5103 -599.2378 0.0000 0.0000 22006.7404 -27058.7700 310.9884 -49065.5104 -26887.4027 311.4118 209.4255 215.4347 311107.7296 -7.0527 -6.7473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46890000 PRESSURE: 46890500 109.263 69.5848 -139.638 69.5848 504.62 23.165 -139.638 23.165 276.221 GPRESSURE: 46890500 107.465 7.72022 -420.656 -54.0239 387.767 14.3924 -183.882 -57.8823 461.208 PRESSAVG: 46890500 16.2254 -8.24144 6.47552 -8.24144 -2.29478 -24.7388 6.47552 -24.7388 -12.7098 GPRESSAVG: 46890500 18.3286 -8.86761 6.41992 -7.50433 -2.40287 -23.5339 5.65562 -24.7091 -13.6423 TIMING: 46890500 CPU: 50345.5, 0.00833332/step Wall: 50345.5, 0.00833332/step, 7.19791 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46890500 1817.2887 10257.6457 6832.9773 85.4045 -67690.6578 -635.7091 0.0000 0.0000 21733.0638 -27599.9869 307.1209 -49333.0507 -27442.2463 309.2118 296.7015 318.8134 311736.5414 0.4069 0.7611 PRESSURE: 46891000 84.3868 -173.876 -200.007 -173.876 -21.4835 -268.349 -200.007 -268.349 1003.59 GPRESSURE: 46891000 67.5895 -94.022 -198.208 -120.726 18.5506 -271.651 -377.75 -182.638 1042.38 PRESSAVG: 46891000 -9.89956 -44.3902 -14.7113 -44.3902 26.642 -29.9677 -14.7113 -29.9677 12.4933 GPRESSAVG: 46891000 -9.12643 -42.4365 -17.67 -43.1925 27.9292 -28.395 -14.7533 -32.4113 12.1575 TIMING: 46891000 CPU: 50349.6, 0.00833623/step Wall: 50349.6, 0.00833623/step, 7.19926 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46891000 1875.3857 10341.7288 6817.8424 78.4804 -68015.4708 -569.1184 0.0000 0.0000 21871.9202 -27599.2315 309.0831 -49471.1518 -27426.4422 308.3419 355.4962 376.1746 311350.6819 9.7452 10.3201 PRESSURE: 46891500 -884.052 470.756 81.736 470.756 -452.838 66.9013 81.736 66.9013 -864.013 GPRESSURE: 46891500 -648.295 419.612 99.8079 400.246 -576.472 129.744 134.691 -86.9829 -909.501 PRESSAVG: 46891500 -35.335 -43.8585 34.868 -43.8585 -41.1636 21.5843 34.868 21.5843 -8.03625 GPRESSAVG: 46891500 -36.2284 -42.3392 33.0981 -47.5511 -41.7537 20.3034 34.6659 19.9553 -6.32082 TIMING: 46891500 CPU: 50353.8, 0.00830599/step Wall: 50353.8, 0.00830599/step, 7.17199 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46891500 1889.5860 10367.1982 6783.7783 82.1055 -67691.4251 -717.5212 0.0000 0.0000 21886.6477 -27399.6307 309.2913 -49286.2784 -27217.0667 309.3067 -733.6343 -711.4226 311676.1196 -28.1783 -28.1010 LDB: ============= START OF LOAD BALANCING ============== 50356 LDB: ============== END OF LOAD BALANCING =============== 50356 LDB: =============== DONE WITH MIGRATION ================ 50356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50356.3 LDB: Largest compute 754 load 0.045552 is 15.3% of average load 0.297739 LDB: Average compute 0.010242 is 3.4% of average load 0.297739 LDB: TIME 50356.3 LOAD: AVG 0.297739 MAX 0.320194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50356.3 LOAD: AVG 0.297739 MAX 0.320194 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50356.3 LOAD: AVG 0.297739 MAX 0.313677 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50356.4 LDB: =============== DONE WITH MIGRATION ================ 50356.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46892000 173.236 81.3407 -48.7687 81.3407 -470.932 -433.533 -48.7687 -433.533 -345.163 GPRESSURE: 46892000 -0.326641 -25.5045 -38.0944 74.0027 -354.257 -214.833 82.4261 -332.58 -234.545 PRESSAVG: 46892000 -31.7906 -3.46227 4.62263 -3.46227 52.4914 30.011 4.62263 30.011 28.0676 GPRESSAVG: 46892000 -32.0547 -4.33247 6.28622 -3.76551 53.1105 29.9546 4.42965 30.4259 29.1966 TIMING: 46892000 CPU: 50358, 0.00836615/step Wall: 50358, 0.00836615/step, 7.22278 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46892000 1879.7535 10442.4288 6847.2333 76.2094 -67951.9813 -614.3093 0.0000 0.0000 21911.6968 -27408.9686 309.6453 -49320.6655 -27230.8255 309.3535 -214.2862 -196.3763 311924.2617 16.2561 16.7508 PRESSURE: 46892500 -392.02 109.603 -150.367 109.603 -418.247 -27.8088 -150.367 -27.8088 41.6435 GPRESSURE: 46892500 -422.259 90.9083 -212.548 256.748 -268.025 31.9156 33.9669 27.1304 68.7238 PRESSAVG: 46892500 -6.19456 38.7066 19.2876 38.7066 47.3769 60.4202 19.2876 60.4202 -21.2137 GPRESSAVG: 46892500 -7.26217 38.1267 20.2093 40.5988 45.5407 61.9385 20.1799 58.8392 -23.0521 TIMING: 46892500 CPU: 50362.2, 0.00842067/step Wall: 50362.2, 0.00842067/step, 7.26868 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46892500 1859.8203 10280.4363 6818.3119 79.3123 -67793.0690 -497.7360 0.0000 0.0000 21810.4773 -27442.4470 308.2149 -49252.9242 -27267.4229 308.9576 -256.2081 -207.1868 310865.4608 6.6562 5.0755 PRESSURE: 46893000 -237.419 413.199 254.135 413.199 94.9153 -14.4287 254.135 -14.4287 -230.421 GPRESSURE: 46893000 -79.3376 280.964 291.961 328.985 -62.5969 7.46084 159.917 47.5868 -158.12 PRESSAVG: 46893000 -25.1462 1.96018 30.7315 1.96018 -6.685 5.96586 30.7315 5.96586 -46.6734 GPRESSAVG: 46893000 -23.9003 3.02013 30.4398 -0.31548 -6.51247 5.24397 32.1382 5.14786 -46.0391 TIMING: 46893000 CPU: 50366.4, 0.00839375/step Wall: 50366.4, 0.00839375/step, 7.24428 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46893000 1814.7698 10301.5070 6818.2096 90.3763 -67844.8288 -631.2101 0.0000 0.0000 21924.2673 -27526.9091 309.8229 -49451.1763 -27352.6249 308.8705 -124.3083 -100.0183 311458.8704 -26.1682 -25.4840 LDB: ============= START OF LOAD BALANCING ============== 50369.5 LDB: ============== END OF LOAD BALANCING =============== 50369.5 LDB: =============== DONE WITH MIGRATION ================ 50369.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50369.8 LDB: Largest compute 754 load 0.042192 is 14.2% of average load 0.296709 LDB: Average compute 0.010223 is 3.4% of average load 0.296709 LDB: TIME 50369.8 LOAD: AVG 0.296709 MAX 0.326393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50369.8 LOAD: AVG 0.296709 MAX 0.326393 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50369.8 LOAD: AVG 0.296709 MAX 0.312931 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50369.8 LDB: =============== DONE WITH MIGRATION ================ 50369.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46893500 71.3937 -3.88401 1.94132 -3.88401 26.5457 82.8416 1.94132 82.8416 523.412 GPRESSURE: 46893500 -13.5693 58.8125 43.9989 143.354 74.2683 270.119 231.36 96.7322 573.779 PRESSAVG: 46893500 -77.213 -33.101 2.5918 -33.101 97.8405 66.4743 2.5918 66.4743 -11.2742 GPRESSAVG: 46893500 -76.8709 -33.7834 2.70091 -32.8153 97.1908 66.1574 2.53043 66.3035 -9.29686 TIMING: 46893500 CPU: 50370.6, 0.0084283/step Wall: 50370.6, 0.0084283/step, 7.27292 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46893500 1829.5218 10369.3633 6798.6941 86.1738 -67859.6728 -672.0927 0.0000 0.0000 21909.2758 -27538.7367 309.6110 -49448.0125 -27380.9106 309.2774 207.1172 211.4927 310813.8863 3.1178 3.6744 PRESSURE: 46894000 -140.648 -301.695 201.625 -301.695 -220.981 -105.594 201.625 -105.594 -484.096 GPRESSURE: 46894000 -140.693 -286.994 71.9118 -361.274 -105.56 -252.949 311.246 1.52679 -592.006 PRESSAVG: 46894000 -70.2648 15.3356 -22.3738 15.3356 84.8235 -25.0108 -22.3738 -25.0108 -9.3882 GPRESSAVG: 46894000 -70.9138 15.6005 -22.217 17.4068 84.5374 -26.4711 -23.0723 -23.8738 -10.0644 TIMING: 46894000 CPU: 50374.8, 0.00837164/step Wall: 50374.8, 0.00837164/step, 7.22287 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46894000 1902.9810 10416.2890 6873.8667 93.3379 -67607.4967 -772.8775 0.0000 0.0000 21650.8537 -27443.0458 305.9591 -49093.8995 -27278.3092 309.6213 -281.9087 -279.4199 311915.7682 1.7235 1.1864 PRESSURE: 46894500 355.93 -93.8266 -158.389 -93.8266 381.157 -20.8666 -158.389 -20.8666 23.5328 GPRESSURE: 46894500 446.182 38.2385 -333.078 -236.419 263.141 -60.6776 -294.741 56.1818 97.3991 PRESSAVG: 46894500 13.5919 -1.33751 49.5216 -1.33751 4.51956 8.05733 49.5216 8.05733 -5.20485 GPRESSAVG: 46894500 13.785 -1.4173 48.5066 -1.75644 3.20651 11.9784 49.6814 8.63938 -5.59331 TIMING: 46894500 CPU: 50379, 0.00840934/step Wall: 50379, 0.00840934/step, 7.25422 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46894500 1893.4219 10282.2321 6824.6302 75.5841 -67858.5321 -514.2652 0.0000 0.0000 22020.1504 -27276.7785 311.1779 -49296.9290 -27102.9865 309.7833 253.5400 268.9074 310896.4622 4.3022 3.7994 LDB: ============= START OF LOAD BALANCING ============== 50382.9 LDB: ============== END OF LOAD BALANCING =============== 50382.9 LDB: =============== DONE WITH MIGRATION ================ 50382.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50383.2 LDB: Largest compute 754 load 0.040957 is 13.8% of average load 0.296932 LDB: Average compute 0.010211 is 3.4% of average load 0.296932 LDB: TIME 50383.2 LOAD: AVG 0.296932 MAX 0.315516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50383.2 LOAD: AVG 0.296932 MAX 0.315516 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50383.2 LOAD: AVG 0.296932 MAX 0.313009 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50383.2 LDB: =============== DONE WITH MIGRATION ================ 50383.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46895000 WRITING COORDINATES TO RESTART FILE AT STEP 46895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46895000 422.005 150.319 -164.052 150.319 681.796 -299.783 -164.052 -299.783 469.695 GPRESSURE: 46895000 506.168 38.0307 -141.69 49.0096 829.113 -352.271 -92.6132 -319.124 264.886 PRESSAVG: 46895000 -33.2665 5.25241 3.48948 5.25241 30.4384 -19.2918 3.48948 -19.2918 2.47781 GPRESSAVG: 46895000 -33.3636 5.42515 2.62086 4.02352 30.8059 -20.7793 3.07969 -18.4941 1.37765 TIMING: 46895000 CPU: 50383.2, 0.00840353/step Wall: 50383.2, 0.00840353/step, 7.24804 hours remaining, 3851.933594 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: 46895000 1830.7917 10357.0947 6857.9580 94.4407 -68004.9472 -562.9123 0.0000 0.0000 22045.7384 -27381.8358 311.5395 -49427.5743 -27206.5788 309.7620 524.4988 533.3892 310425.6486 -0.1168 -0.3933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46895000 PRESSURE: 46895500 457.284 102.276 -478.593 102.276 -89.1882 -135.191 -478.593 -135.191 270.857 GPRESSURE: 46895500 392.201 190.756 -364.649 212.316 -38.458 -10.4047 -483.187 -238.137 312.445 PRESSAVG: 46895500 -30.5001 18.3926 -61.0874 18.3926 47.06 45.6588 -61.0874 45.6588 -27.7307 GPRESSAVG: 46895500 -31.7381 15.9633 -61.1374 19.7032 48.2568 48.1797 -60.6486 46.4694 -25.4821 TIMING: 46895500 CPU: 50387.4, 0.00838851/step Wall: 50387.4, 0.00838851/step, 7.23393 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46895500 1910.3862 10438.7238 6785.7783 78.3856 -67727.5775 -659.0981 0.0000 0.0000 21699.0678 -27474.3338 306.6405 -49173.4017 -27307.5789 309.8494 212.9843 222.0629 311435.8584 -3.7236 -2.9878 PRESSURE: 46896000 412.551 -161.677 526.036 -161.677 -339.879 -143.748 526.036 -143.748 -42.1416 GPRESSURE: 46896000 334.803 -162.385 560.664 -134.692 -248.693 -48.3409 553.962 96.7876 -26.0839 PRESSAVG: 46896000 51.0583 85.0369 -59.0673 85.0369 -47.7434 13.6464 -59.0673 13.6464 18.9304 GPRESSAVG: 46896000 52.0656 83.4416 -59.9108 84.5679 -47.6985 12.3456 -58.8733 15.1364 19.5817 TIMING: 46896000 CPU: 50391.5, 0.00833653/step Wall: 50391.5, 0.00833653/step, 7.18794 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46896000 1882.5631 10375.2872 6881.3148 82.1478 -67647.7319 -655.8511 0.0000 0.0000 21822.0705 -27260.1997 308.3787 -49082.2701 -27084.5326 310.2804 10.1768 20.0089 310457.7903 7.4151 7.9829 LDB: ============= START OF LOAD BALANCING ============== 50396.3 LDB: ============== END OF LOAD BALANCING =============== 50396.3 LDB: =============== DONE WITH MIGRATION ================ 50396.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50396.6 LDB: Largest compute 754 load 0.042247 is 14.2% of average load 0.297226 LDB: Average compute 0.010231 is 3.4% of average load 0.297226 LDB: TIME 50396.6 LOAD: AVG 0.297226 MAX 0.322471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50396.6 LOAD: AVG 0.297226 MAX 0.322471 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50396.6 LOAD: AVG 0.297226 MAX 0.313117 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50396.6 LDB: =============== DONE WITH MIGRATION ================ 50396.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46896500 -543.017 284.016 176.495 284.016 -166.977 -62.3724 176.495 -62.3724 -82.3396 GPRESSURE: 46896500 -692.523 28.9779 173.062 7.62466 -52.8399 -173.124 -129.002 -45.0792 -31.3343 PRESSAVG: 46896500 -29.0553 117.565 56.854 117.565 0.118879 35.5929 56.854 35.5929 0.331122 GPRESSAVG: 46896500 -29.7246 118.169 57.1322 117.558 2.26596 36.8119 54.8098 36.1155 0.401877 TIMING: 46896500 CPU: 50395.7, 0.00841268/step Wall: 50395.7, 0.00841268/step, 7.25243 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46896500 1874.8838 10384.7445 6785.6697 100.7027 -67909.9352 -579.0860 0.0000 0.0000 21872.1835 -27470.8370 309.0869 -49343.0205 -27305.4264 310.7003 -264.1113 -258.8989 311640.8384 -9.5351 -9.0189 PRESSURE: 46897000 -325.325 402.226 59.1344 402.226 920.649 -289.719 59.1344 -289.719 131.351 GPRESSURE: 46897000 -119.759 290.324 35.8805 235.396 764.072 -200.59 54.896 -207.899 109.477 PRESSAVG: 46897000 8.54768 54.7779 33.9953 54.7779 81.878 38.5488 33.9953 38.5488 31.8912 GPRESSAVG: 46897000 11.0132 53.0285 30.9855 55.1037 80.923 36.5398 34.0146 39.7371 31.5339 TIMING: 46897000 CPU: 50399.9, 0.00834913/step Wall: 50399.9, 0.00834913/step, 7.19649 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46897000 1847.2671 10449.5456 6854.7196 86.9130 -67737.3945 -632.4447 0.0000 0.0000 21937.2063 -27194.1877 310.0057 -49131.3940 -27020.8730 310.1791 242.2250 251.2635 310707.8982 40.7723 41.1567 PRESSURE: 46897500 138.818 -6.83348 -508.811 -6.83348 -634.821 157.444 -508.811 157.444 -219.192 GPRESSURE: 46897500 79.2525 75.6326 -363.067 42.4871 -565.795 214.823 -617.76 90.9988 -145.291 PRESSAVG: 46897500 31.8628 25.1876 12.5406 25.1876 -15.848 -4.23726 12.5406 -4.23726 -28.4615 GPRESSAVG: 46897500 31.2585 24.9147 12.6336 26.1327 -14.5769 -2.9814 12.3967 -2.54915 -26.5275 TIMING: 46897500 CPU: 50404.1, 0.00833846/step Wall: 50404.1, 0.00833846/step, 7.18613 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46897500 1918.7367 10213.4727 6798.1270 91.1645 -67907.2964 -577.1407 0.0000 0.0000 22027.3217 -27435.6145 311.2792 -49462.9363 -27262.4371 310.5559 -238.3981 -210.6113 311604.3230 -4.1489 -3.2820 LDB: ============= START OF LOAD BALANCING ============== 50409.7 LDB: ============== END OF LOAD BALANCING =============== 50409.7 LDB: =============== DONE WITH MIGRATION ================ 50409.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50410 LDB: Largest compute 952 load 0.046702 is 15.7% of average load 0.298032 LDB: Average compute 0.010261 is 3.4% of average load 0.298032 LDB: TIME 50410 LOAD: AVG 0.298032 MAX 0.329937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50410 LOAD: AVG 0.298032 MAX 0.329937 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50410 LOAD: AVG 0.298032 MAX 0.314152 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50410 LDB: =============== DONE WITH MIGRATION ================ 50410 Info: useSync: 1 useProxySync: 0 PRESSURE: 46898000 -725.729 37.4795 35.7411 37.4795 -708.703 -123.633 35.7411 -123.633 -886.933 GPRESSURE: 46898000 -795.791 -19.6407 -128.477 -103.338 -646.918 -92.6216 129.111 -106.538 -798.313 PRESSAVG: 46898000 -2.95165 56.6597 46.8459 56.6597 -45.515 -51.932 46.8459 -51.932 22.4347 GPRESSAVG: 46898000 -1.84613 54.7428 45.7513 56.691 -44.9825 -53.6429 48.0696 -49.6312 24.1367 TIMING: 46898000 CPU: 50408.3, 0.00843424/step Wall: 50408.3, 0.00843424/step, 7.2675 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46898000 1929.7180 10195.7337 6865.8191 91.9836 -67654.5501 -770.9778 0.0000 0.0000 21573.6327 -27768.6408 304.8679 -49342.2735 -27600.7190 308.6660 -773.7884 -747.0074 310260.1038 -8.6773 -7.5640 PRESSURE: 46898500 40.4392 17.8303 -230.497 17.8303 -328.678 434.86 -230.497 434.86 -277.94 GPRESSURE: 46898500 -90.0392 37.2943 -111.661 -101.353 -140.8 378.861 -308.19 342.009 -251.079 PRESSAVG: 46898500 -9.09246 36.5458 21.9676 36.5458 51.6768 -16.9022 21.9676 -16.9022 39.0208 GPRESSAVG: 46898500 -8.61431 37.3959 23.6855 35.301 53.2837 -15.921 22.0717 -18.4249 37.5021 TIMING: 46898500 CPU: 50412.5, 0.00838391/step Wall: 50412.5, 0.00838391/step, 7.22297 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46898500 1869.9475 10230.7394 6791.5764 84.6916 -67886.7452 -636.1404 0.0000 0.0000 21998.5183 -27547.4123 310.8722 -49545.9306 -27371.3679 308.3827 -188.7264 -160.6396 310278.5871 27.2017 27.3905 PRESSURE: 46899000 -134.226 201.867 -151.225 201.867 -122.09 55.4484 -151.225 55.4484 406.976 GPRESSURE: 46899000 -197.877 195.278 -146.342 53.4556 4.54214 126.34 -232.215 92.9346 350.064 PRESSAVG: 46899000 -47.0029 36.9135 -25.2186 36.9135 -1.047 -12.268 -25.2186 -12.268 -23.7734 GPRESSAVG: 46899000 -47.4983 35.8085 -25.9221 36.5805 -1.46037 -10.5858 -25.8405 -11.6414 -22.7592 TIMING: 46899000 CPU: 50416.7, 0.0083825/step Wall: 50416.7, 0.0083825/step, 7.2206 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46899000 1839.8933 10320.6251 6747.9988 81.7622 -67672.8460 -793.7909 0.0000 0.0000 22003.1730 -27473.1844 310.9379 -49476.3575 -27299.5404 309.0931 50.2198 52.2432 310281.9410 -23.9411 -23.9059 PRESSURE: 46899500 262.123 243.724 81.6963 243.724 323.025 -315.465 81.6963 -315.465 337.682 GPRESSURE: 46899500 380.916 220.928 110.968 178.264 451.269 -283.041 124.678 -153.904 178.714 PRESSAVG: 46899500 41.911 50.4567 16.2805 50.4567 -19.5576 -37.107 16.2805 -37.107 32.1574 GPRESSAVG: 46899500 41.2039 49.5302 16.9873 53.6004 -21.7861 -38.1576 14.0879 -36.1048 32.2489 TIMING: 46899500 CPU: 50420.9, 0.00844057/step Wall: 50420.9, 0.00844057/step, 7.26944 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46899500 1792.5759 10294.4745 6854.6135 68.6016 -67780.3426 -607.2951 0.0000 0.0000 21952.4313 -27424.9410 310.2209 -49377.3723 -27253.3805 310.0788 307.6099 336.9662 311384.1094 18.1702 17.2222 LDB: ============= START OF LOAD BALANCING ============== 50423.1 LDB: ============== END OF LOAD BALANCING =============== 50423.1 LDB: =============== DONE WITH MIGRATION ================ 50423.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50423.5 LDB: Largest compute 952 load 0.042376 is 14.3% of average load 0.296310 LDB: Average compute 0.010200 is 3.4% of average load 0.296310 LDB: TIME 50423.5 LOAD: AVG 0.29631 MAX 0.320738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50423.5 LOAD: AVG 0.29631 MAX 0.320738 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50423.5 LOAD: AVG 0.29631 MAX 0.312328 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50423.5 LDB: =============== DONE WITH MIGRATION ================ 50423.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46900000 WRITING COORDINATES TO RESTART FILE AT STEP 46900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46900000 248.836 -119.094 -247.669 -119.094 28.1594 -66.161 -247.669 -66.161 -740.545 GPRESSURE: 46900000 240.559 -309.657 -294.656 -22.7081 9.8306 -100.056 -171.734 -257.503 -640.839 PRESSAVG: 46900000 -52.3325 24.7067 -20.7415 24.7067 -55.3475 -40.1803 -20.7415 -40.1803 -2.22868 GPRESSAVG: 46900000 -53.7049 23.9504 -20.6467 23.6513 -55.4579 -40.8547 -20.5261 -38.9618 -1.08115 TIMING: 46900000 CPU: 50425.1, 0.00846265/step Wall: 50425.1, 0.00846265/step, 7.28728 hours remaining, 3851.933594 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: 46900000 1916.1575 10326.2435 6855.9185 89.5839 -67855.2254 -483.8955 0.0000 0.0000 21955.5792 -27195.6382 310.2654 -49151.2175 -27022.1873 310.1489 -154.5166 -130.1500 309152.3772 -36.6362 -36.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46900000 PRESSURE: 46900500 -750.356 315.363 -134.23 315.363 -150.472 303.417 -134.23 303.417 -902.185 GPRESSURE: 46900500 -745.47 180.707 -102.763 259.386 -129.14 320.88 -216.229 312.635 -803.351 PRESSAVG: 46900500 2.22044 4.35635 26.4781 4.35635 22.1029 -4.56088 26.4781 -4.56088 3.13334 GPRESSAVG: 46900500 3.02986 4.93041 26.024 2.06588 20.963 -4.16991 25.6672 -4.42388 1.98817 TIMING: 46900500 CPU: 50429.4, 0.00841907/step Wall: 50429.4, 0.00841907/step, 7.24858 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46900500 1933.9859 10279.9515 6809.8589 89.0896 -67713.8000 -778.5218 0.0000 0.0000 21891.5546 -27487.8812 309.3606 -49379.4359 -27315.3294 309.8385 -601.0040 -559.3200 309963.7261 9.1522 8.6603 PRESSURE: 46901000 98.1482 -218.467 183.965 -218.467 185.574 407.524 183.965 407.524 -307.255 GPRESSURE: 46901000 107.002 -314.937 382.775 -351.561 168.338 320.874 20.05 478.198 -307.327 PRESSAVG: 46901000 -94.9605 23.6589 -5.00862 23.6589 92.6834 7.35319 -5.00862 7.35319 -17.4042 GPRESSAVG: 46901000 -93.4052 22.9367 -3.46397 23.9095 93.3448 8.49332 -2.52628 4.46034 -17.0165 TIMING: 46901000 CPU: 50433.5, 0.00839001/step Wall: 50433.5, 0.00839001/step, 7.2224 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46901000 1861.7543 10164.1568 6855.2988 81.5109 -67732.0482 -607.5414 0.0000 0.0000 22049.8229 -27327.0459 311.5972 -49376.8688 -27155.1761 309.8107 -7.8440 -10.6624 311355.3536 -6.5605 -5.6923 LDB: ============= START OF LOAD BALANCING ============== 50436.6 LDB: ============== END OF LOAD BALANCING =============== 50436.6 LDB: =============== DONE WITH MIGRATION ================ 50436.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50436.9 LDB: Largest compute 754 load 0.042654 is 14.4% of average load 0.297082 LDB: Average compute 0.010214 is 3.4% of average load 0.297082 LDB: TIME 50437 LOAD: AVG 0.297082 MAX 0.321046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50437 LOAD: AVG 0.297082 MAX 0.321046 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50437 LOAD: AVG 0.297082 MAX 0.313293 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50437 LDB: =============== DONE WITH MIGRATION ================ 50437 Info: useSync: 1 useProxySync: 0 PRESSURE: 46901500 90.232 -29.0116 -79.2006 -29.0116 -353.228 177.517 -79.2006 177.517 -933.456 GPRESSURE: 46901500 -13.9872 -126.472 -82.2116 -143.946 -159.644 206.843 28.0953 270.528 -895.501 PRESSAVG: 46901500 -44.5569 -19.2606 -3.02431 -19.2606 13.2479 -13.6942 -3.02431 -13.6942 -1.98971 GPRESSAVG: 46901500 -45.3158 -19.3537 -4.57101 -22.4307 17.1641 -12.6116 -5.41424 -11.8454 -1.68873 TIMING: 46901500 CPU: 50437.7, 0.00840163/step Wall: 50437.7, 0.00840163/step, 7.23124 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46901500 1877.2076 10283.8039 6821.5805 73.4010 -67496.6614 -725.0765 0.0000 0.0000 22011.4460 -27154.2989 311.0549 -49165.7449 -26978.0236 310.3736 -398.8173 -356.3773 311722.5231 -11.0996 -9.9468 PRESSURE: 46902000 -702.019 239.572 138.066 239.572 291.272 -223.658 138.066 -223.658 251.467 GPRESSURE: 46902000 -365.52 117.932 152.173 180.916 35.0645 -379.03 183.905 -193.407 236.041 PRESSAVG: 46902000 -16.9539 61.8308 39.6734 61.8308 59.4376 -20.9659 39.6734 -20.9659 35.1365 GPRESSAVG: 46902000 -17.112 60.6995 40.7524 62.4625 59.1044 -19.9343 38.4881 -19.2004 33.9729 TIMING: 46902000 CPU: 50441.9, 0.00839795/step Wall: 50441.9, 0.00839795/step, 7.2269 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46902000 1921.5949 10311.9473 6813.6433 72.7687 -67651.9616 -678.8662 0.0000 0.0000 22232.5151 -26978.3585 314.1789 -49210.8736 -26813.1901 310.8633 -53.0932 -31.4716 311195.2174 25.8734 25.3218 PRESSURE: 46902500 -38.6504 -167.943 372.13 -167.943 333.713 321.868 372.13 321.868 23.0628 GPRESSURE: 46902500 -13.7891 -184.031 433.674 -74.4757 416.169 342.115 395.878 371.955 -21.2307 PRESSAVG: 46902500 -19.5509 -11.0921 34.9792 -11.0921 34.6732 35.6797 34.9792 35.6797 6.29624 GPRESSAVG: 46902500 -20.8516 -11.426 34.0189 -12.701 32.7278 34.5002 35.3338 36.4378 5.00073 TIMING: 46902500 CPU: 50446.2, 0.00844901/step Wall: 50446.2, 0.00844901/step, 7.26967 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46902500 1878.8229 10443.8958 6799.7855 75.1795 -67671.6143 -665.2712 0.0000 0.0000 21848.8078 -27290.3939 308.7565 -49139.2018 -27115.9911 310.4766 106.0419 127.0496 311919.6161 7.1395 5.6257 LDB: ============= START OF LOAD BALANCING ============== 50450.1 LDB: ============== END OF LOAD BALANCING =============== 50450.1 LDB: =============== DONE WITH MIGRATION ================ 50450.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50450.4 LDB: Largest compute 952 load 0.041384 is 13.9% of average load 0.297153 LDB: Average compute 0.010231 is 3.4% of average load 0.297153 LDB: TIME 50450.4 LOAD: AVG 0.297153 MAX 0.320005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50450.4 LOAD: AVG 0.297153 MAX 0.320005 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50450.4 LOAD: AVG 0.297153 MAX 0.312418 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50450.4 LDB: =============== DONE WITH MIGRATION ================ 50450.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46903000 129.773 -230.952 -113.835 -230.952 146.992 -62.0806 -113.835 -62.0806 371.245 GPRESSURE: 46903000 270.656 -217.901 -30.1227 -248.592 192.875 56.2206 -14.1828 67.9741 264.03 PRESSAVG: 46903000 -51.806 4.32728 8.61969 4.32728 23.5298 -31.3417 8.61969 -31.3417 -37.3331 GPRESSAVG: 46903000 -50.3736 5.66656 8.34908 4.37618 23.3899 -31.5643 7.53799 -29.3022 -38.3857 TIMING: 46903000 CPU: 50450.4, 0.0084337/step Wall: 50450.4, 0.00843369/step, 7.25532 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46903000 1827.7271 10317.8154 6818.6662 83.0212 -67626.1725 -571.9593 0.0000 0.0000 22176.7165 -26974.1853 313.3904 -49150.9018 -26794.1342 310.6305 216.0033 242.5201 310762.2218 -21.8698 -21.7898 PRESSURE: 46903500 269.777 170.981 -210.62 170.981 -192.145 -169.496 -210.62 -169.496 625.33 GPRESSURE: 46903500 166.443 32.8025 -290.241 -59.7195 10.5237 -294.143 -157.832 -106.774 555.709 PRESSAVG: 46903500 -23.9374 -40.0935 -67.8545 -40.0935 39.0921 -41.0957 -67.8545 -41.0957 5.31834 GPRESSAVG: 46903500 -25.1028 -40.1799 -67.8371 -39.9636 38.9239 -40.1209 -67.954 -42.8009 6.6336 TIMING: 46903500 CPU: 50454.6, 0.00841127/step Wall: 50454.6, 0.00841127/step, 7.23486 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46903500 1844.0730 10405.0583 6809.7276 73.9681 -67895.8751 -479.8173 0.0000 0.0000 22106.2423 -27136.6232 312.3945 -49242.8655 -26953.2942 311.7031 234.3207 244.2253 310908.1846 6.8244 6.8182 PRESSURE: 46904000 -136.99 326.276 7.75353 326.276 72.8907 -159.434 7.75353 -159.434 58.161 GPRESSURE: 46904000 -159.392 339.881 -128.645 145.016 147.125 -121.168 -0.0268953 -22.81 108.119 PRESSAVG: 46904000 10.5642 -14.9659 33.7188 -14.9659 -19.2809 -49.7874 33.7188 -49.7874 -28.1711 GPRESSAVG: 46904000 11.2513 -14.7489 31.0612 -14.3503 -20.1047 -49.6429 32.6145 -51.2822 -29.9087 TIMING: 46904000 CPU: 50458.8, 0.00838433/step Wall: 50458.8, 0.00838433/step, 7.21052 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46904000 1850.6250 10486.5703 6807.3119 78.5013 -67530.9283 -613.6765 0.0000 0.0000 22090.4675 -26831.1288 312.1716 -48921.5963 -26649.7772 311.5387 -1.9794 31.9507 310963.3389 -12.2959 -12.9207 LDB: ============= START OF LOAD BALANCING ============== 50463.5 LDB: ============== END OF LOAD BALANCING =============== 50463.5 LDB: =============== DONE WITH MIGRATION ================ 50463.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50463.8 LDB: Largest compute 754 load 0.042259 is 14.2% of average load 0.297876 LDB: Average compute 0.010260 is 3.4% of average load 0.297876 LDB: TIME 50463.9 LOAD: AVG 0.297876 MAX 0.319294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50463.9 LOAD: AVG 0.297876 MAX 0.319294 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50463.9 LOAD: AVG 0.297876 MAX 0.313503 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50463.9 LDB: =============== DONE WITH MIGRATION ================ 50463.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46904500 226.208 477.915 -156.917 477.915 472.112 37.0123 -156.917 37.0123 527.44 GPRESSURE: 46904500 288.214 554.154 -145.831 291.175 445.696 126.582 -156.112 -299.776 572.202 PRESSAVG: 46904500 -69.5122 14.3954 28.609 14.3954 36.5935 -102.723 28.609 -102.723 8.39827 GPRESSAVG: 46904500 -70.8692 14.5639 30.2193 14.8121 36.9242 -102.839 30.0403 -101.924 9.61046 TIMING: 46904500 CPU: 50463, 0.00838317/step Wall: 50463, 0.00838317/step, 7.20836 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46904500 1859.7248 10422.9350 6785.4984 97.0640 -67400.2883 -791.6261 0.0000 0.0000 22107.4852 -26919.2072 312.4120 -49026.6923 -26751.5838 312.2101 408.5867 435.3707 311617.2876 -8.1735 -8.1115 WRITING COORDINATES TO DCD FILE AT STEP 46905000 WRITING COORDINATES TO RESTART FILE AT STEP 46905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46905000 77.6616 -51.1697 -167.688 -51.1697 -245.052 83.0324 -167.688 83.0324 225.278 GPRESSURE: 46905000 -79.79 -1.87627 -174.004 -74.0753 -60.4496 62.3037 -168.905 180.737 225.233 PRESSAVG: 46905000 -112.675 9.40747 9.8099 9.40747 83.4006 -51.2769 9.8099 -51.2769 -29.6423 GPRESSAVG: 46905000 -112.896 10.1716 9.98614 10.3217 84.6773 -50.6271 11.351 -51.4837 -31.8788 TIMING: 46905000 CPU: 50467.2, 0.00845649/step Wall: 50467.2, 0.00845649/step, 7.27023 hours remaining, 3851.933594 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: 46905000 1885.0489 10526.9846 6876.4941 89.9090 -67514.9181 -610.7678 0.0000 0.0000 21998.8421 -26748.4072 310.8767 -48747.2492 -26572.6567 313.0078 19.2960 28.3313 311781.9013 -19.6388 -20.0325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46905000 PRESSURE: 46905500 75.5132 191.092 210.2 191.092 -259.517 -125.468 210.2 -125.468 -321.826 GPRESSURE: 46905500 -142.464 2.06245 126.394 247.174 -65.0003 -49.4001 179.564 73.623 -241.758 PRESSAVG: 46905500 12.7686 -36.2283 -4.79774 -36.2283 74.8931 -1.77705 -4.79774 -1.77705 26.6765 GPRESSAVG: 46905500 10.7902 -36.1154 -7.85164 -37.2088 76.7771 -0.71932 -4.60998 -0.534121 28.3024 TIMING: 46905500 CPU: 50471.4, 0.0083973/step Wall: 50471.4, 0.0083973/step, 7.21818 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46905500 1850.2463 10417.8504 6854.2447 93.0352 -67942.1578 -696.4315 0.0000 0.0000 22225.3900 -27197.8228 314.0782 -49423.2127 -27021.6387 312.1816 -168.6099 -149.7407 308389.2665 38.1127 38.6232 LDB: ============= START OF LOAD BALANCING ============== 50477 LDB: ============== END OF LOAD BALANCING =============== 50477 LDB: =============== DONE WITH MIGRATION ================ 50477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50477.3 LDB: Largest compute 952 load 0.042246 is 14.2% of average load 0.297793 LDB: Average compute 0.010255 is 3.4% of average load 0.297793 LDB: TIME 50477.3 LOAD: AVG 0.297793 MAX 0.318909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50477.3 LOAD: AVG 0.297793 MAX 0.318909 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50477.3 LOAD: AVG 0.297793 MAX 0.313432 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50477.3 LDB: =============== DONE WITH MIGRATION ================ 50477.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46906000 779.349 187.213 139.489 187.213 347.494 183.001 139.489 183.001 302.631 GPRESSURE: 46906000 806.137 46.3047 23.5426 172.663 374.526 9.63802 -88.0548 298.956 337.993 PRESSAVG: 46906000 -81.2861 -3.70859 52.1368 -3.70859 47.7648 21.507 52.1368 21.507 -3.76905 GPRESSAVG: 46906000 -81.4401 -2.14372 54.6856 -4.48126 49.5713 24.0369 48.5886 18.2232 -3.12604 TIMING: 46906000 CPU: 50475.6, 0.00843849/step Wall: 50475.6, 0.00843849/step, 7.25241 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46906000 1905.0500 10378.1496 6837.7269 84.0161 -67757.5974 -726.9446 0.0000 0.0000 22037.4808 -27242.1186 311.4228 -49279.5994 -27067.7873 311.5096 476.4912 506.2187 309192.5587 -12.4301 -11.6649 PRESSURE: 46906500 -646.567 -54.952 182.11 -54.952 -610.633 164.289 182.11 164.289 -183.516 GPRESSURE: 46906500 -589.632 -127.394 355.336 -63.0856 -546.3 88.6274 66.6589 -25.778 -231.503 PRESSAVG: 46906500 -71.0201 -7.22299 -16.1475 -7.22299 51.9718 50.5296 -16.1475 50.5296 6.56577 GPRESSAVG: 46906500 -70.4921 -6.11617 -17.0753 -7.79117 52.6728 49.0722 -15.9643 51.3186 6.41426 TIMING: 46906500 CPU: 50479.9, 0.00847642/step Wall: 50479.9, 0.00847642/step, 7.28384 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46906500 1914.8902 10327.5693 6829.0094 74.6801 -67725.7611 -700.1728 0.0000 0.0000 22005.7013 -27274.0835 310.9737 -49279.7849 -27103.0808 311.6821 -480.2384 -455.8115 310702.0168 -4.1609 -3.8017 PRESSURE: 46907000 -27.176 -511.202 11.574 -511.202 378.201 16.1252 11.574 16.1252 2.28246 GPRESSURE: 46907000 57.951 -642.612 18.2134 -418.258 457.906 -72.2186 -137.793 -5.45274 -33.8209 PRESSAVG: 46907000 -13.0062 -38.6229 34.8513 -38.6229 -32.1995 6.76064 34.8513 6.76064 -4.93664 GPRESSAVG: 46907000 -10.6421 -40.6123 34.9392 -39.3837 -34.3719 8.34038 36.2736 5.34308 -4.60608 TIMING: 46907000 CPU: 50484.1, 0.00847286/step Wall: 50484.1, 0.00847286/step, 7.2796 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46907000 1851.1860 10336.7754 6786.9701 82.3973 -67733.5380 -702.7800 0.0000 0.0000 21993.5788 -27385.4104 310.8024 -49378.9892 -27214.3284 311.0272 117.7692 160.6788 310262.4580 -16.7141 -16.5400 PRESSURE: 46907500 -1.122 197.085 427.097 197.085 -391.095 271.642 427.097 271.642 13.7584 GPRESSURE: 46907500 74.1767 63.7232 419.857 145.036 -263.875 254.298 203.099 324.799 -80.9424 PRESSAVG: 46907500 -27.9536 -1.95763 -17.7066 -1.95763 32.0888 11.9122 -17.7066 11.9122 -15.5594 GPRESSAVG: 46907500 -26.313 -2.89428 -18.511 -2.65407 31.6063 11.556 -15.7514 12.842 -15.3664 TIMING: 46907500 CPU: 50488.3, 0.0084723/step Wall: 50488.3, 0.0084723/step, 7.27794 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46907500 1840.9970 10264.3176 6744.9565 73.1990 -67608.4918 -790.7768 0.0000 0.0000 21832.3683 -27643.4302 308.5242 -49475.7985 -27473.6791 308.8837 -126.1530 -90.2135 310380.9568 -3.8080 -3.3577 LDB: ============= START OF LOAD BALANCING ============== 50490.6 LDB: ============== END OF LOAD BALANCING =============== 50490.6 LDB: =============== DONE WITH MIGRATION ================ 50490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50490.9 LDB: Largest compute 952 load 0.044986 is 15.1% of average load 0.298605 LDB: Average compute 0.010253 is 3.4% of average load 0.298605 LDB: TIME 50490.9 LOAD: AVG 0.298605 MAX 0.321239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50490.9 LOAD: AVG 0.298605 MAX 0.321239 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50490.9 LOAD: AVG 0.298605 MAX 0.314046 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50490.9 LDB: =============== DONE WITH MIGRATION ================ 50490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46908000 -184.402 84.74 28.8173 84.74 274.086 278.742 28.8173 278.742 -222.43 GPRESSURE: 46908000 -142.564 -89.8027 93.3939 304.995 139.311 236.862 -1.03205 149.419 -130.073 PRESSAVG: 46908000 -61.504 -32.0736 -18.0649 -32.0736 69.9943 12.4796 -18.0649 12.4796 -21.7467 GPRESSAVG: 46908000 -61.3121 -32.8646 -17.1176 -31.5356 70.759 13.6196 -18.9972 12.3861 -20.471 TIMING: 46908000 CPU: 50492.6, 0.00844719/step Wall: 50492.6, 0.00844719/step, 7.2552 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46908000 1818.7595 10311.0019 6769.7885 95.8038 -67876.6690 -638.0720 0.0000 0.0000 21931.9329 -27587.4544 309.9312 -49519.3873 -27414.4999 308.9298 -44.2487 -44.4420 310038.8237 -4.4188 -3.6747 PRESSURE: 46908500 -65.2122 523.901 -98.219 523.901 27.1085 75.4852 -98.219 75.4852 -193.191 GPRESSURE: 46908500 120.517 507.358 -89.5088 471.443 17.9386 7.79456 -249.442 23.2803 -299.029 PRESSAVG: 46908500 -101.498 -9.70126 -34.8335 -9.70126 43.5549 15.1226 -34.8335 15.1226 -24.8965 GPRESSAVG: 46908500 -100.7 -9.38241 -36.2738 -9.94234 45.3379 17.0502 -34.9756 15.5024 -23.4236 TIMING: 46908500 CPU: 50496.8, 0.00842256/step Wall: 50496.8, 0.00842256/step, 7.23287 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46908500 1861.5017 10350.4521 6815.3890 90.0762 -67778.6215 -741.0336 0.0000 0.0000 22062.6245 -27339.6116 311.7781 -49402.2361 -27167.4763 310.3582 -77.0984 -53.5243 311233.0709 -27.6133 -26.2620 PRESSURE: 46909000 141.141 -97.0996 -132.972 -97.0996 -109.857 193.099 -132.972 193.099 152.767 GPRESSURE: 46909000 -49.0968 -204.2 0.316542 -139.352 124.73 253.036 -15.8297 -16.5282 62.2415 PRESSAVG: 46909000 -24.2176 -64.5752 -60.4362 -64.5752 24.4614 -38.3411 -60.4362 -38.3411 -22.7953 GPRESSAVG: 46909000 -24.8555 -64.4759 -59.8531 -63.4737 24.6711 -37.1837 -61.0797 -37.2307 -23.8371 TIMING: 46909000 CPU: 50501, 0.00841938/step Wall: 50501, 0.00841938/step, 7.22898 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46909000 1886.5476 10395.9557 6788.4539 85.7364 -67633.7190 -747.1343 0.0000 0.0000 21990.5085 -27233.6513 310.7590 -49224.1598 -27054.4894 311.3280 61.3500 45.9583 310656.8033 -7.5172 -8.0072 LDB: ============= START OF LOAD BALANCING ============== 50504 LDB: ============== END OF LOAD BALANCING =============== 50504.1 LDB: =============== DONE WITH MIGRATION ================ 50504.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50504.4 LDB: Largest compute 952 load 0.040780 is 13.7% of average load 0.298225 LDB: Average compute 0.010250 is 3.4% of average load 0.298225 LDB: TIME 50504.4 LOAD: AVG 0.298225 MAX 0.319227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50504.4 LOAD: AVG 0.298225 MAX 0.319227 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50504.4 LOAD: AVG 0.298225 MAX 0.314053 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50504.4 LDB: =============== DONE WITH MIGRATION ================ 50504.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46909500 513.158 -45.4897 -323.134 -45.4897 -27.302 118.902 -323.134 118.902 444.149 GPRESSURE: 46909500 488.617 74.605 -325.653 227.841 3.39708 -34.7353 0.838353 381.156 476.057 PRESSAVG: 46909500 -9.253 -38.9201 11.1606 -38.9201 12.4338 -9.25298 11.1606 -9.25298 19.6082 GPRESSAVG: 46909500 -9.96998 -40.1905 10.5969 -37.0917 11.6326 -10.2668 11.317 -6.79534 22.6549 TIMING: 46909500 CPU: 50505.2, 0.00839849/step Wall: 50505.2, 0.00839849/step, 7.20987 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46909500 1872.7427 10313.6660 6879.2914 72.5950 -67634.8339 -738.7545 0.0000 0.0000 21959.2547 -27276.0386 310.3173 -49235.2933 -27090.0467 310.2147 310.0017 322.6907 310723.8978 7.5963 8.1058 WRITING COORDINATES TO DCD FILE AT STEP 46910000 WRITING COORDINATES TO RESTART FILE AT STEP 46910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46910000 258.223 46.375 256.36 46.375 410.708 77.3266 256.36 77.3266 153.86 GPRESSURE: 46910000 232.344 -316.82 78.7026 -15.2525 424.808 -57.825 345.165 290.589 186.78 PRESSAVG: 46910000 26.3047 -40.6291 20.3671 -40.6291 21.3517 -60.1603 20.3671 -60.1603 -30.0406 GPRESSAVG: 46910000 29.0128 -37.1415 20.1731 -43.7595 19.2048 -59.1173 21.1406 -58.4131 -31.4309 TIMING: 46910000 CPU: 50509.4, 0.00842278/step Wall: 50509.4, 0.00842278/step, 7.22955 hours remaining, 3851.933594 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: 46910000 1854.1327 10352.8661 6796.0226 91.1297 -67629.4953 -683.5423 0.0000 0.0000 21932.4801 -27286.4065 309.9390 -49218.8866 -27118.6970 310.8443 274.2638 281.3109 311601.7477 5.8719 5.5956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46910000 PRESSURE: 46910500 -123.081 -21.5473 35.8613 -21.5473 -131.595 -250.736 35.8613 -250.736 -213.575 GPRESSURE: 46910500 -216.532 118.674 -38.6624 -27.6219 -57.4642 -178.15 139.154 -205.989 -227.909 PRESSAVG: 46910500 42.6811 0.450549 -15.2886 0.450549 22.0668 -71.0576 -15.2886 -71.0576 -10.2096 GPRESSAVG: 46910500 40.9646 0.732164 -14.7891 1.52144 22.5815 -69.2575 -15.5528 -72.2848 -9.42284 TIMING: 46910500 CPU: 50513.6, 0.00842059/step Wall: 50513.6, 0.00842059/step, 7.2265 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46910500 1817.0121 10303.8266 6824.3525 84.6894 -67558.7612 -719.2077 0.0000 0.0000 21859.2652 -27388.8230 308.9043 -49248.0882 -27213.2515 309.9146 -156.0840 -167.3018 311566.7823 18.1794 18.0411 LDB: ============= START OF LOAD BALANCING ============== 50517.5 LDB: ============== END OF LOAD BALANCING =============== 50517.5 LDB: =============== DONE WITH MIGRATION ================ 50517.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50517.9 LDB: Largest compute 754 load 0.041640 is 14.0% of average load 0.298156 LDB: Average compute 0.010253 is 3.4% of average load 0.298156 LDB: TIME 50517.9 LOAD: AVG 0.298156 MAX 0.32363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50517.9 LOAD: AVG 0.298156 MAX 0.32363 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50517.9 LOAD: AVG 0.298156 MAX 0.314315 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50517.9 LDB: =============== DONE WITH MIGRATION ================ 50517.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46911000 -366.389 -184.76 482.508 -184.76 -192.064 -257.516 482.508 -257.516 -935.35 GPRESSURE: 46911000 -365.676 -231.823 493.702 79.8517 -286.012 -100.469 417.019 87.052 -865.991 PRESSAVG: 46911000 12.101 -60.8998 32.6815 -60.8998 9.06431 -4.49729 32.6815 -4.49729 0.0115559 GPRESSAVG: 46911000 11.0909 -61.4273 31.5558 -59.5491 11.988 -4.16856 31.7679 -4.72708 0.121843 TIMING: 46911000 CPU: 50517.8, 0.00847203/step Wall: 50517.8, 0.00847202/step, 7.26947 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46911000 1932.8684 10399.8180 6789.1354 89.1171 -67634.7376 -831.7427 0.0000 0.0000 22086.0132 -27169.5282 312.1086 -49255.5414 -27005.2152 310.7623 -497.9343 -505.8932 310635.1569 7.0590 7.7336 PRESSURE: 46911500 -595.572 211.451 -152.491 211.451 -353.37 -570.241 -152.491 -570.241 -481.191 GPRESSURE: 46911500 -658.175 146.961 -156.872 13.4508 -280.165 -530.975 -255.073 -292.184 -433.988 PRESSAVG: 46911500 -18.5916 -25.8082 28.3693 -25.8082 -0.992465 -67.6165 28.3693 -67.6165 20.7125 GPRESSAVG: 46911500 -18.6158 -24.799 29.0865 -27.3418 -1.63171 -66.759 29.3396 -69.4923 19.1282 TIMING: 46911500 CPU: 50522, 0.0084292/step Wall: 50522, 0.0084292/step, 7.23155 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46911500 1903.4161 10476.4400 6802.5033 92.6041 -67706.0775 -758.0900 0.0000 0.0000 21906.2255 -27282.9785 309.5679 -49189.2040 -27109.0149 311.2541 -476.7111 -457.4428 309956.5761 0.3761 -0.3731 PRESSURE: 46912000 -263.408 -24.6101 -109.276 -24.6101 -85.634 234.468 -109.276 234.468 70.6169 GPRESSURE: 46912000 -207.175 -12.2792 -101.827 -73.4742 6.97674 351.806 -169.025 381.083 -8.37031 PRESSAVG: 46912000 33.2326 19.8311 4.12717 19.8311 -17.741 -42.2897 4.12717 -42.2897 10.0732 GPRESSAVG: 46912000 35.0948 17.1794 3.54885 17.0525 -19.8133 -42.6754 3.56884 -41.437 8.89543 TIMING: 46912000 CPU: 50526.3, 0.00844179/step Wall: 50526.3, 0.00844179/step, 7.24118 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46912000 1901.8047 10456.5530 6838.5081 86.0262 -67918.7397 -597.9626 0.0000 0.0000 22002.1837 -27231.6266 310.9240 -49233.8103 -27062.6439 311.6500 -92.8082 -69.5227 310758.8323 8.5216 8.0590 LDB: ============= START OF LOAD BALANCING ============== 50531 LDB: ============== END OF LOAD BALANCING =============== 50531 LDB: =============== DONE WITH MIGRATION ================ 50531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50531.4 LDB: Largest compute 952 load 0.040623 is 13.7% of average load 0.297085 LDB: Average compute 0.010217 is 3.4% of average load 0.297085 LDB: TIME 50531.4 LOAD: AVG 0.297085 MAX 0.321723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50531.4 LOAD: AVG 0.297085 MAX 0.321723 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50531.4 LOAD: AVG 0.297085 MAX 0.31309 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50531.4 LDB: =============== DONE WITH MIGRATION ================ 50531.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46912500 -760.354 -144.642 -227.197 -144.642 -925.943 -30.7752 -227.197 -30.7752 -200.586 GPRESSURE: 46912500 -843.492 -58.5184 4.04756 -115.978 -754.66 -313.566 -130.246 112.534 -317.603 PRESSAVG: 46912500 -31.7236 -18.6034 20.1889 -18.6034 36.0773 -59.1375 20.1889 -59.1375 11.9329 GPRESSAVG: 46912500 -31.3409 -19.4626 19.9213 -16.3296 33.7888 -58.7534 20.9114 -57.9657 11.7081 TIMING: 46912500 CPU: 50530.5, 0.00844881/step Wall: 50530.5, 0.00844881/step, 7.24603 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46912500 1843.1143 10267.5418 6835.8486 85.7913 -67729.3976 -626.9927 0.0000 0.0000 21840.8476 -27483.2467 308.6440 -49324.0943 -27299.1551 309.7944 -628.9609 -638.5851 312227.9020 5.4288 4.7186 PRESSURE: 46913000 97.156 -355.644 132.577 -355.644 -147.397 -76.3492 132.577 -76.3492 -324.623 GPRESSURE: 46913000 10.7676 -76.2468 89.9955 -290.258 10.4436 -101.199 235.536 20.9811 -447.043 PRESSAVG: 46913000 -86.9661 -56.4139 53.1949 -56.4139 47.2559 -15.8368 53.1949 -15.8368 21.4527 GPRESSAVG: 46913000 -86.6353 -56.485 51.1628 -55.7579 48.134 -16.4605 50.6554 -15.9684 21.1325 TIMING: 46913000 CPU: 50534.7, 0.00842427/step Wall: 50534.7, 0.00842427/step, 7.22381 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46913000 1888.2160 10334.8776 6857.0983 88.9458 -67818.0559 -638.9765 0.0000 0.0000 21765.4103 -27522.4844 307.5780 -49287.8947 -27349.5240 309.2544 -124.9545 -141.9438 310994.4330 -6.0858 -5.7896 PRESSURE: 46913500 -311.902 23.5845 -307.117 23.5845 -174.218 336.601 -307.117 336.601 189.151 GPRESSURE: 46913500 -265.833 -101.759 -281.864 -382.366 -90.774 513.655 -372.466 358.375 101.294 PRESSAVG: 46913500 1.79224 -36.2814 0.0184711 -36.2814 29.5173 -71.0718 0.0184711 -71.0718 3.96091 GPRESSAVG: 46913500 -0.507108 -37.053 -0.746865 -38.0732 31.0263 -72.1709 -0.244972 -72.3218 3.7966 TIMING: 46913500 CPU: 50538.9, 0.00840009/step Wall: 50538.9, 0.00840009/step, 7.20191 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46913500 1889.2065 10343.2643 6847.6456 93.3163 -67652.0666 -647.6909 0.0000 0.0000 21895.1000 -27231.2248 309.4107 -49126.3248 -27066.0143 310.5484 -98.9895 -85.1045 311161.2032 11.7568 11.4386 LDB: ============= START OF LOAD BALANCING ============== 50544.5 LDB: ============== END OF LOAD BALANCING =============== 50544.5 LDB: =============== DONE WITH MIGRATION ================ 50544.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50544.9 LDB: Largest compute 952 load 0.043837 is 14.7% of average load 0.297263 LDB: Average compute 0.010248 is 3.4% of average load 0.297263 LDB: TIME 50544.9 LOAD: AVG 0.297263 MAX 0.323967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50544.9 LOAD: AVG 0.297263 MAX 0.323967 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50544.9 LOAD: AVG 0.297263 MAX 0.31285 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50544.9 LDB: =============== DONE WITH MIGRATION ================ 50544.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46914000 448.571 51.0882 215.467 51.0882 565.691 109.232 215.467 109.232 830.767 GPRESSURE: 46914000 423.575 37.4859 -75.3736 -160.955 575.726 148.22 359.436 240.747 914.602 PRESSAVG: 46914000 -5.49112 -15.3372 -26.0606 -15.3372 32.6972 -38.393 -26.0606 -38.393 2.86413 GPRESSAVG: 46914000 -5.21627 -13.6958 -25.2152 -14.6418 31.7042 -39.5936 -27.4959 -37.5305 1.13378 TIMING: 46914000 CPU: 50543.1, 0.00848479/step Wall: 50543.1, 0.00848479/step, 7.27335 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46914000 1819.6305 10280.0828 6758.0711 79.9359 -67766.9260 -559.0599 0.0000 0.0000 21895.0730 -27493.1926 309.4103 -49388.2656 -27324.7376 310.0252 615.0095 637.9680 310267.3787 10.0234 9.2072 PRESSURE: 46914500 496.612 0.898794 63.1439 0.898794 251.911 126.722 63.1439 126.722 306.359 GPRESSURE: 46914500 500.815 115.637 74.8984 265.36 221.956 84.6136 107.288 -38.6247 394.165 PRESSAVG: 46914500 -1.31028 38.5889 68.3211 38.5889 17.0282 20.7563 68.3211 20.7563 38.0453 GPRESSAVG: 46914500 -1.46733 38.9887 67.8671 39.1349 17.1322 22.3802 68.2571 21.0939 39.3318 TIMING: 46914500 CPU: 50547.3, 0.00837584/step Wall: 50547.3, 0.00837584/step, 7.17879 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46914500 1873.4954 10275.4140 6822.4667 87.3838 -67621.4603 -546.7246 0.0000 0.0000 21738.4614 -27370.9636 307.1972 -49109.4250 -27205.5988 309.6481 351.6274 372.3118 311568.5831 17.9211 18.3322 PRESSURE: 46915000 286.696 15.6848 282.182 15.6848 -10.8203 103.947 282.182 103.947 165.987 GPRESSURE: 46915000 231.893 -104.56 219.248 -97.872 165.945 198.955 372.062 18.5783 128.407 PRESSAVG: 46915000 -6.6101 -5.03102 -15.1427 -5.03102 -5.39524 66.4537 -15.1427 66.4537 -24.9987 GPRESSAVG: 46915000 -5.95159 -4.89337 -15.4198 -6.4084 -5.50377 66.604 -16.7058 65.2278 -24.1534 TIMING: 46915000 CPU: 50551.5, 0.00840801/step Wall: 50551.5, 0.00840802/step, 7.2052 hours remaining, 3851.933594 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: 46915000 1871.9583 10504.3523 6845.5956 88.1823 -67938.2526 -551.3203 0.0000 0.0000 21926.2910 -27253.1933 309.8515 -49179.4843 -27084.8379 310.1650 147.2877 175.4147 310387.0926 -12.3347 -11.8696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46915000 WRITING COORDINATES TO DCD FILE AT STEP 46915000 WRITING COORDINATES TO RESTART FILE AT STEP 46915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46915500 191.381 174.888 113.128 174.888 594.517 18.496 113.128 18.496 631.275 GPRESSURE: 46915500 444.614 291.765 61.9659 217.532 528.263 -13.9955 93.9423 -37.8177 537.016 PRESSAVG: 46915500 -3.25364 -32.814 -2.29197 -32.814 4.54027 54.7489 -2.29197 54.7489 21.3578 GPRESSAVG: 46915500 -2.93162 -35.6191 -2.7804 -32.1323 5.52605 54.2152 -4.73814 54.1032 23.5836 TIMING: 46915500 CPU: 50555.8, 0.00842541/step Wall: 50555.8, 0.00842541/step, 7.21893 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46915500 1854.9969 10430.3324 6798.4938 69.1876 -67847.0744 -480.9807 0.0000 0.0000 21814.3632 -27360.6812 308.2698 -49175.0444 -27206.2587 310.7378 472.3910 503.2976 310105.6400 7.5481 8.7260 LDB: ============= START OF LOAD BALANCING ============== 50558 LDB: ============== END OF LOAD BALANCING =============== 50558 LDB: =============== DONE WITH MIGRATION ================ 50558 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50558.3 LDB: Largest compute 952 load 0.042561 is 14.3% of average load 0.297433 LDB: Average compute 0.010236 is 3.4% of average load 0.297433 LDB: TIME 50558.3 LOAD: AVG 0.297433 MAX 0.313152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50558.3 LOAD: AVG 0.297433 MAX 0.313152 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50558.3 LOAD: AVG 0.297433 MAX 0.313152 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50558.3 LDB: =============== DONE WITH MIGRATION ================ 50558.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46916000 -369.275 206.964 -285.768 206.964 -161.784 -215.277 -285.768 -215.277 126.744 GPRESSURE: 46916000 -386.991 154.82 -413.243 288.581 -198.02 -257.975 -435.495 -310.729 233.703 PRESSAVG: 46916000 22.9483 -32.4329 -5.75732 -32.4329 -31.4958 18.2304 -5.75732 18.2304 26.1007 GPRESSAVG: 46916000 23.2005 -29.1528 -5.23491 -33.0518 -30.7185 19.0781 -7.79495 20.6614 25.502 TIMING: 46916000 CPU: 50560, 0.00843872/step Wall: 50560, 0.00843872/step, 7.22917 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46916000 1816.2992 10416.3681 6796.0518 74.0592 -67690.4670 -567.2862 0.0000 0.0000 21959.0889 -27195.8859 310.3150 -49154.9748 -27024.6403 310.5805 -134.7716 -117.1030 311078.1504 5.8511 5.9947 PRESSURE: 46916500 -57.321 186.07 15.6211 186.07 -273.756 -97.0568 15.6211 -97.0568 -41.625 GPRESSURE: 46916500 75.5309 107.576 160.145 301.078 -202.812 -206.393 238.469 -79.6096 -139.654 PRESSAVG: 46916500 27.55 -24.6425 15.5108 -24.6425 -42.1465 0.774742 15.5108 0.774742 15.1583 GPRESSAVG: 46916500 29.776 -26.6024 15.4304 -24.4448 -42.4962 1.88005 14.5726 2.258 15.6207 TIMING: 46916500 CPU: 50564.2, 0.00840864/step Wall: 50564.2, 0.00840864/step, 7.20223 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46916500 1893.3940 10307.3769 6832.8160 91.9093 -67747.9018 -600.6211 0.0000 0.0000 21833.0868 -27389.9399 308.5344 -49223.0267 -27228.4821 309.6697 -124.2340 -88.9784 311159.3025 0.1872 0.9668 PRESSURE: 46917000 -57.2932 324.114 197.942 324.114 -923.477 -19.8516 197.942 -19.8516 44.345 GPRESSURE: 46917000 -211.626 195.498 120.007 289.904 -748.57 -172.674 379.605 -1.36397 46.8723 PRESSAVG: 46917000 46.7597 15.991 60.2576 15.991 17.8947 -16.9355 60.2576 -16.9355 -5.20116 GPRESSAVG: 46917000 47.3273 19.2344 60.9688 12.716 17.2413 -18.9286 62.0573 -16.1498 -4.89782 TIMING: 46917000 CPU: 50568.4, 0.00839751/step Wall: 50568.4, 0.00839751/step, 7.19154 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46917000 1824.3778 10313.3447 6757.7688 89.5489 -67450.9208 -703.6262 0.0000 0.0000 21799.4218 -27370.0851 308.0586 -49169.5069 -27198.4932 309.0573 -312.1416 -304.4412 312380.7736 19.8177 19.8903 LDB: ============= START OF LOAD BALANCING ============== 50571.4 LDB: ============== END OF LOAD BALANCING =============== 50571.4 LDB: =============== DONE WITH MIGRATION ================ 50571.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50571.8 LDB: Largest compute 754 load 0.040795 is 13.7% of average load 0.297221 LDB: Average compute 0.010217 is 3.4% of average load 0.297221 LDB: TIME 50571.8 LOAD: AVG 0.297221 MAX 0.324878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50571.8 LOAD: AVG 0.297221 MAX 0.324878 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50571.8 LOAD: AVG 0.297221 MAX 0.313048 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50571.8 LDB: =============== DONE WITH MIGRATION ================ 50571.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46917500 382.793 624.522 193.646 624.522 83.8184 -36.1174 193.646 -36.1174 445.82 GPRESSURE: 46917500 388.089 435.628 136.527 490.599 168.261 -106.258 151.558 11.7859 395.176 PRESSAVG: 46917500 34.6746 -0.563969 63.9852 -0.563969 -37.7787 47.162 63.9852 47.162 -0.155471 GPRESSAVG: 46917500 35.391 -2.01655 63.5721 -0.319271 -37.6457 47.7429 62.9596 45.6499 -1.22613 TIMING: 46917500 CPU: 50572.6, 0.00845055/step Wall: 50572.6, 0.00845055/step, 7.23579 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46917500 1864.0424 10288.9379 6856.0510 84.7764 -67718.7842 -650.4372 0.0000 0.0000 22024.2806 -27251.1331 311.2362 -49275.4137 -27087.0259 310.3827 304.1438 317.1754 310876.9864 -1.0865 -1.1603 PRESSURE: 46918000 335.799 -280.067 395.768 -280.067 -294.184 -189.21 395.768 -189.21 -105.681 GPRESSURE: 46918000 318.252 -109.238 490.297 -101.991 -295.419 -259.243 312.478 -237.153 -12.7973 PRESSAVG: 46918000 36.5099 7.22882 56.6953 7.22882 -50.2362 26.7254 56.6953 26.7254 -0.805748 GPRESSAVG: 46918000 37.5533 5.85678 57.7241 6.83665 -47.942 27.2099 56.7172 27.1564 -0.876241 TIMING: 46918000 CPU: 50576.8, 0.00840638/step Wall: 50576.8, 0.00840638/step, 7.1968 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46918000 1836.2975 10251.8653 6842.2863 79.4875 -67609.1435 -647.0026 0.0000 0.0000 21981.6717 -27264.5379 310.6341 -49246.2096 -27094.0243 310.7476 -21.3553 3.3451 311379.4896 -4.8440 -3.7550 PRESSURE: 46918500 622.321 82.1075 223.055 82.1075 -176.397 70.7179 223.055 70.7179 265.301 GPRESSURE: 46918500 647.201 77.3636 233.771 175.109 -168.371 107.014 193.636 190.326 203.783 PRESSAVG: 46918500 42.061 -1.24896 4.34168 -1.24896 -72.5136 -39.2424 4.34168 -39.2424 22.374 GPRESSAVG: 46918500 40.6426 -0.73647 4.70767 -3.57714 -69.6966 -40.1349 3.4822 -39.8703 22.9232 TIMING: 46918500 CPU: 50581, 0.0084342/step Wall: 50581, 0.0084342/step, 7.21944 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46918500 1864.3843 10150.9748 6946.6079 78.0979 -67720.5610 -520.1326 0.0000 0.0000 21876.2834 -27324.3454 309.1448 -49200.6287 -27155.9579 309.8090 237.0750 227.5377 310572.3825 -2.6929 -2.0436 LDB: ============= START OF LOAD BALANCING ============== 50584.9 LDB: ============== END OF LOAD BALANCING =============== 50584.9 LDB: =============== DONE WITH MIGRATION ================ 50584.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50585.3 LDB: Largest compute 754 load 0.041105 is 13.8% of average load 0.297722 LDB: Average compute 0.010202 is 3.4% of average load 0.297722 LDB: TIME 50585.3 LOAD: AVG 0.297722 MAX 0.322238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50585.3 LOAD: AVG 0.297722 MAX 0.322238 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50585.3 LOAD: AVG 0.297722 MAX 0.31399 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50585.3 LDB: =============== DONE WITH MIGRATION ================ 50585.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46919000 631.162 -216.024 15.2759 -216.024 658.127 -13.8368 15.2759 -13.8368 19.2714 GPRESSURE: 46919000 698.423 -211.923 57.9698 -193.538 660.067 55.3301 -167.403 -103.486 -16.4718 PRESSAVG: 46919000 116.701 -5.79902 -19.7328 -5.79902 -115.222 -59.0696 -19.7328 -59.0696 10.309 GPRESSAVG: 46919000 118.093 -6.13965 -20.0551 -5.8596 -116.493 -59.3286 -21.8121 -59.0652 9.54918 TIMING: 46919000 CPU: 50585.2, 0.00842777/step Wall: 50585.2, 0.00842777/step, 7.21277 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46919000 1894.9391 10364.4700 6846.8219 83.0184 -68038.7861 -386.1169 0.0000 0.0000 21787.4350 -27448.2187 307.8892 -49235.6537 -27281.0438 309.4740 436.1871 447.3393 309989.1898 3.9292 3.7165 PRESSURE: 46919500 114.204 45.5924 240.665 45.5924 -151.052 -326.277 240.665 -326.277 -100.193 GPRESSURE: 46919500 32.0792 -64.3613 127.483 29.0088 -126.149 -499.344 169.141 -112.005 7.64418 PRESSAVG: 46919500 -18.1269 -8.53548 35.9666 -8.53548 2.75363 -25.0745 35.9666 -25.0745 -9.69876 GPRESSAVG: 46919500 -20.3979 -7.88529 35.2095 -9.77646 4.45346 -24.7803 37.5176 -22.9769 -11.5562 TIMING: 46919500 CPU: 50589.4, 0.00838695/step Wall: 50589.4, 0.00838695/step, 7.17666 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46919500 1851.0982 10334.1361 6853.4933 93.0357 -67864.4557 -704.6613 0.0000 0.0000 21865.8164 -27571.5373 308.9969 -49437.3537 -27401.9815 308.5883 -45.6803 -28.8084 311462.4294 -8.3574 -9.1669 WRITING COORDINATES TO DCD FILE AT STEP 46920000 WRITING COORDINATES TO RESTART FILE AT STEP 46920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46920000 -73.5052 -102.071 368.648 -102.071 -208.436 132.808 368.648 132.808 217.6 GPRESSURE: 46920000 9.3076 51.1644 184.237 -54.0865 -321.262 15.9569 285.445 187.687 262.138 PRESSAVG: 46920000 17.5029 -15.7437 -25.9631 -15.7437 0.18289 -3.55701 -25.9631 -3.55701 20.3391 GPRESSAVG: 46920000 19.3438 -16.3096 -27.1877 -14.6091 0.0486015 -4.04533 -26.2858 -3.98052 20.2445 TIMING: 46920000 CPU: 50593.6, 0.00836248/step Wall: 50593.6, 0.00836249/step, 7.15457 hours remaining, 3851.933594 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: 46920000 1910.1829 10442.6593 6875.1272 82.2392 -68120.3645 -469.0979 0.0000 0.0000 21913.6852 -27365.5684 309.6734 -49279.2537 -27191.7085 309.1703 -21.4471 -16.6057 309863.4312 12.6750 13.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46920000 LDB: ============= START OF LOAD BALANCING ============== 50598.4 LDB: ============== END OF LOAD BALANCING =============== 50598.4 LDB: =============== DONE WITH MIGRATION ================ 50598.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50598.7 LDB: Largest compute 754 load 0.040447 is 13.6% of average load 0.297162 LDB: Average compute 0.010227 is 3.4% of average load 0.297162 LDB: TIME 50598.7 LOAD: AVG 0.297162 MAX 0.31648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50598.7 LOAD: AVG 0.297162 MAX 0.31648 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50598.7 LOAD: AVG 0.297162 MAX 0.313277 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50598.7 LDB: =============== DONE WITH MIGRATION ================ 50598.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46920500 -185.295 425.27 491.51 425.27 499.996 -128.481 491.51 -128.481 -268.782 GPRESSURE: 46920500 -87.7085 347.619 512.367 380.311 464.381 -146.168 533.316 -33.4282 -329.792 PRESSAVG: 46920500 0.256331 -18.6016 46.7429 -18.6016 53.7422 -18.9607 46.7429 -18.9607 -2.26937 GPRESSAVG: 46920500 0.181388 -19.0882 47.3996 -18.6381 54.6144 -16.1552 47.2947 -18.3773 -2.55599 TIMING: 46920500 CPU: 50597.8, 0.00841963/step Wall: 50597.8, 0.00841963/step, 7.2023 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46920500 1919.4385 10313.2600 6873.4800 78.6157 -67834.9893 -603.1507 0.0000 0.0000 21853.9376 -27399.4081 308.8290 -49253.3458 -27228.6813 310.7102 15.3064 15.6269 311627.3600 17.2431 17.4133 PRESSURE: 46921000 460.556 272.827 -138.372 272.827 -545.449 163.127 -138.372 163.127 187.497 GPRESSURE: 46921000 444.163 220.824 -81.1814 89.4701 -559.455 194.343 -349.944 179.784 211.035 PRESSAVG: 46921000 29.5478 -32.4346 -2.81703 -32.4346 37.2584 24.153 -2.81703 24.153 -15.6893 GPRESSAVG: 46921000 29.7822 -33.6121 -5.51965 -33.1336 39.3517 22.5088 -2.51893 23.4822 -14.2351 TIMING: 46921000 CPU: 50602, 0.00838388/step Wall: 50602, 0.00838388/step, 7.17055 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46921000 1837.1159 10366.3388 6833.6948 84.1042 -67840.4688 -539.2669 0.0000 0.0000 21932.7011 -27325.7808 309.9421 -49258.4819 -27132.9631 309.3215 34.2015 31.9141 311075.9639 17.0390 18.2996 PRESSURE: 46921500 41.9842 199.51 126.922 199.51 71.9755 -273.44 126.922 -273.44 14.4307 GPRESSURE: 46921500 256.862 2.26802 204.759 -10.7659 20.3205 -394.684 234.762 -227.209 -48.6082 PRESSAVG: 46921500 6.77684 -13.1638 -29.763 -13.1638 35.478 30.4249 -29.763 30.4249 29.0855 GPRESSAVG: 46921500 6.19051 -12.4914 -28.3608 -13.8269 34.0062 29.3245 -28.3279 29.4575 28.8419 TIMING: 46921500 CPU: 50606.2, 0.00838472/step Wall: 50606.2, 0.00838471/step, 7.1701 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46921500 1846.8344 10346.9669 6876.6737 80.4189 -67804.4303 -723.0333 0.0000 0.0000 21999.5211 -27377.0486 310.8863 -49376.5697 -27216.0016 309.2784 42.7968 76.1913 311499.7435 23.7801 23.0129 LDB: ============= START OF LOAD BALANCING ============== 50611.8 LDB: ============== END OF LOAD BALANCING =============== 50611.8 LDB: =============== DONE WITH MIGRATION ================ 50611.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50612.1 LDB: Largest compute 754 load 0.044374 is 14.9% of average load 0.297798 LDB: Average compute 0.010243 is 3.4% of average load 0.297798 LDB: TIME 50612.1 LOAD: AVG 0.297798 MAX 0.321669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50612.1 LOAD: AVG 0.297798 MAX 0.321669 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50612.1 LOAD: AVG 0.297798 MAX 0.312892 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50612.1 LDB: =============== DONE WITH MIGRATION ================ 50612.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46922000 365.468 -51.6134 -99.97 -51.6134 398.812 74.8738 -99.97 74.8738 150.282 GPRESSURE: 46922000 405.12 143.552 -123.178 -104.194 425.609 129.04 -27.3815 -24.2377 149.519 PRESSAVG: 46922000 -23.8946 -41.7865 0.314746 -41.7865 14.7138 -21.0634 0.314746 -21.0634 -7.11141 GPRESSAVG: 46922000 -26.1188 -43.0279 0.766389 -42.0042 16.2883 -20.5151 1.35424 -20.4969 -7.63729 TIMING: 46922000 CPU: 50610.4, 0.00840687/step Wall: 50610.4, 0.00840687/step, 7.18787 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46922000 1882.1755 10353.9559 6817.5849 80.3208 -67777.4444 -500.6016 0.0000 0.0000 21908.2562 -27235.7528 309.5966 -49144.0091 -27070.1304 309.9141 304.8538 326.7493 310938.7956 -5.4308 -5.8226 PRESSURE: 46922500 139.812 -39.8396 -34.0908 -39.8396 317.848 -146.03 -34.0908 -146.03 745.79 GPRESSURE: 46922500 249.551 -74.9797 -225.296 -191.287 307.755 -212.425 42.9381 -220.272 698.125 PRESSAVG: 46922500 -69.2479 21.3245 109.176 21.3245 79.3383 -86.9917 109.176 -86.9917 -19.4468 GPRESSAVG: 46922500 -67.7123 20.8092 108.753 21.8155 77.9774 -87.5532 107.647 -85.8831 -18.5851 TIMING: 46922500 CPU: 50614.6, 0.00840154/step Wall: 50614.6, 0.00840154/step, 7.18215 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46922500 1848.9072 10399.8826 6843.8579 82.7345 -67932.0198 -507.8835 0.0000 0.0000 21837.2300 -27427.2910 308.5929 -49264.5210 -27265.1900 309.8855 401.1499 418.4770 310225.1239 -3.1188 -2.7733 PRESSURE: 46923000 -115.472 -38.3814 42.3585 -38.3814 10.5357 -0.142479 42.3585 -0.142479 -225.583 GPRESSURE: 46923000 -325.092 63.4624 52.1493 69.5576 241.918 -2.23935 31.4413 84.8478 -219.412 PRESSAVG: 46923000 -32.3712 -27.4859 87.6159 -27.4859 52.3074 -9.6867 87.6159 -9.6867 2.53877 GPRESSAVG: 46923000 -30.7707 -27.0761 87.4024 -29.1818 52.2304 -11.3918 88.0463 -9.7933 1.25141 TIMING: 46923000 CPU: 50618.8, 0.0084051/step Wall: 50618.8, 0.0084051/step, 7.18402 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46923000 1850.5052 10256.7819 6898.6855 82.5617 -67952.9178 -545.0116 0.0000 0.0000 22135.5488 -27273.8464 312.8086 -49409.3952 -27087.5436 310.8915 -110.1732 -100.8619 311419.6392 7.4916 7.5704 PRESSURE: 46923500 698.822 162.91 19.4117 162.91 572.75 -59.6917 19.4117 -59.6917 465.241 GPRESSURE: 46923500 673.075 250.188 -30.3866 225.059 691.981 107.195 -34.0207 137.117 408.083 PRESSAVG: 46923500 -25.9985 52.3476 57.1611 52.3476 75.7069 0.0528443 57.1611 0.0528443 -16.9148 GPRESSAVG: 46923500 -25.2092 54.2086 57.4056 52.8916 76.9689 0.771322 54.9453 -1.03529 -16.2482 TIMING: 46923500 CPU: 50623.1, 0.00847808/step Wall: 50623.1, 0.00847808/step, 7.24522 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46923500 1852.2552 10400.0462 6855.4758 90.0245 -67633.9546 -672.4874 0.0000 0.0000 21904.4700 -27204.1703 309.5431 -49108.6403 -27023.6395 310.2076 578.9375 591.0463 309633.1160 10.9312 11.8372 LDB: ============= START OF LOAD BALANCING ============== 50625.3 LDB: ============== END OF LOAD BALANCING =============== 50625.3 LDB: =============== DONE WITH MIGRATION ================ 50625.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50625.6 LDB: Largest compute 754 load 0.041716 is 14.0% of average load 0.297991 LDB: Average compute 0.010254 is 3.4% of average load 0.297991 LDB: TIME 50625.6 LOAD: AVG 0.297991 MAX 0.320582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50625.6 LOAD: AVG 0.297991 MAX 0.320582 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50625.6 LOAD: AVG 0.297991 MAX 0.314133 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50625.6 LDB: =============== DONE WITH MIGRATION ================ 50625.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46924000 -42.3603 -357.682 -90.2013 -357.682 52.209 -47.0137 -90.2013 -47.0137 46.7974 GPRESSURE: 46924000 -41.9212 -53.0566 -82.12 -276.704 59.7679 -23.8253 -29.1796 -1.75921 63.6427 PRESSAVG: 46924000 -26.6696 46.8686 -26.1208 46.8686 59.0161 -51.7748 -26.1208 -51.7748 5.76929 GPRESSAVG: 46924000 -25.0316 47.8132 -24.2739 45.2326 57.845 -53.6235 -24.7003 -51.3078 2.97267 TIMING: 46924000 CPU: 50627.3, 0.00847674/step Wall: 50627.3, 0.00847674/step, 7.2429 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46924000 1872.6479 10228.5964 6881.5553 79.8575 -67771.9966 -624.8759 0.0000 0.0000 22003.7185 -27330.4969 310.9457 -49334.2154 -27150.6118 310.2729 18.8820 27.1631 310207.6636 12.7053 11.9287 PRESSURE: 46924500 24.6129 295.207 -146.91 295.207 -455.994 318.541 -146.91 318.541 -176.051 GPRESSURE: 46924500 -1.76148 501.371 -89.3159 35.9141 -402.266 282.641 -135.703 343.403 -92.1801 PRESSAVG: 46924500 -49.028 78.7965 -26.4633 78.7965 41.507 -32.9529 -26.4633 -32.9529 13.0963 GPRESSAVG: 46924500 -49.0912 77.301 -25.8978 75.4848 41.2884 -31.8226 -28.0154 -32.8338 13.2758 TIMING: 46924500 CPU: 50631.5, 0.00838677/step Wall: 50631.5, 0.00838677/step, 7.16486 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46924500 1826.2510 10361.7978 6915.6745 101.3185 -67491.7929 -788.4575 0.0000 0.0000 21867.4176 -27207.7909 309.0195 -49075.2085 -27037.3920 309.8903 -202.4774 -165.4026 312193.7585 1.8585 1.8243 WRITING COORDINATES TO DCD FILE AT STEP 46925000 WRITING COORDINATES TO RESTART FILE AT STEP 46925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46925000 -255.475 82.3641 214.473 82.3641 -570.499 27.0995 214.473 27.0995 -416.06 GPRESSURE: 46925000 -230.439 -4.86554 111.288 53.8774 -465.862 -57.0781 347.869 162.372 -443.573 PRESSAVG: 46925000 -31.5694 10.6953 -0.168734 10.6953 26.3537 -72.6821 -0.168734 -72.6821 -1.63349 GPRESSAVG: 46925000 -30.707 8.71377 -2.15829 11.3355 27.1423 -74.07 0.0932431 -72.7501 -2.10384 TIMING: 46925000 CPU: 50635.7, 0.0084435/step Wall: 50635.7, 0.0084435/step, 7.21215 hours remaining, 3851.933594 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: 46925000 1883.2299 10291.2764 6817.8793 91.1440 -68007.9895 -507.9523 0.0000 0.0000 21978.5058 -27453.9064 310.5894 -49432.4123 -27282.8171 309.8817 -414.0113 -379.9578 310906.9657 -2.2831 -1.8895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46925000 LDB: ============= START OF LOAD BALANCING ============== 50638.8 LDB: ============== END OF LOAD BALANCING =============== 50638.8 LDB: =============== DONE WITH MIGRATION ================ 50638.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50639.1 LDB: Largest compute 754 load 0.042987 is 14.5% of average load 0.297386 LDB: Average compute 0.010196 is 3.4% of average load 0.297386 LDB: TIME 50639.1 LOAD: AVG 0.297386 MAX 0.318233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50639.1 LOAD: AVG 0.297386 MAX 0.318233 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50639.1 LOAD: AVG 0.297386 MAX 0.313254 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50639.1 LDB: =============== DONE WITH MIGRATION ================ 50639.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46925500 -281.303 -72.9599 482.382 -72.9599 12.9934 15.2137 482.382 15.2137 -391.355 GPRESSURE: 46925500 -199.548 -174.097 383.224 -84.7167 13.2529 -146.345 437.863 115.896 -438.265 PRESSAVG: 46925500 -2.42599 -13.6482 -74.0389 -13.6482 -19.3128 -43.244 -74.0389 -43.244 -13.9204 GPRESSAVG: 46925500 -4.06494 -13.1864 -74.0271 -11.997 -17.1513 -44.392 -71.9252 -43.6597 -15.1229 TIMING: 46925500 CPU: 50639.9, 0.00843411/step Wall: 50639.9, 0.00843411/step, 7.20296 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46925500 1840.0223 10304.5961 6891.3933 83.1102 -67699.9016 -664.6690 0.0000 0.0000 21839.6406 -27405.8082 308.6270 -49245.4488 -27236.8144 309.6097 -219.8882 -208.1869 311563.9228 -11.8864 -12.1131 PRESSURE: 46926000 -645.673 98.993 34.4658 98.993 -192.459 -38.4335 34.4658 -38.4335 314.751 GPRESSURE: 46926000 -690.21 193.046 -92.1853 379.221 -15.4551 -21.5222 208.914 -150.269 275.253 PRESSAVG: 46926000 10.7488 -20.7451 -20.5399 -20.7451 -52.7126 -58.2566 -20.5399 -58.2566 11.2119 GPRESSAVG: 46926000 9.57708 -24.5656 -20.7713 -18.9706 -50.6341 -55.6062 -20.6484 -57.2915 13.1915 TIMING: 46926000 CPU: 50644.1, 0.00843257/step Wall: 50644.1, 0.00843257/step, 7.20048 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46926000 1874.7257 10395.1602 6833.4597 81.3085 -67629.9606 -650.5400 0.0000 0.0000 21924.8735 -27170.9731 309.8315 -49095.8466 -26995.2773 309.6236 -174.4603 -143.4705 309810.3151 -10.2507 -9.2885 PRESSURE: 46926500 100.326 -154.098 -146.507 -154.098 -161.765 -17.3485 -146.507 -17.3485 254.982 GPRESSURE: 46926500 250.708 -206.187 -58.2554 -117.421 -97.9926 149.797 -111.168 95.1397 101.786 PRESSAVG: 46926500 -44.9358 16.8354 -47.6471 16.8354 7.46442 -61.2332 -47.6471 -61.2332 12.8812 GPRESSAVG: 46926500 -43.3329 20.5091 -47.3901 16.3016 6.70478 -61.5673 -47.8791 -60.1287 13.4719 TIMING: 46926500 CPU: 50648.4, 0.00844605/step Wall: 50648.4, 0.00844605/step, 7.21082 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46926500 1898.7021 10376.0640 6847.3444 88.2369 -67745.7419 -628.9211 0.0000 0.0000 21962.0217 -27202.2939 310.3564 -49164.3156 -27038.1193 311.4935 64.5142 84.8336 309322.7119 -8.1967 -7.7187 LDB: ============= START OF LOAD BALANCING ============== 50652.3 LDB: ============== END OF LOAD BALANCING =============== 50652.3 LDB: =============== DONE WITH MIGRATION ================ 50652.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50652.6 LDB: Largest compute 754 load 0.043182 is 14.5% of average load 0.298711 LDB: Average compute 0.010286 is 3.4% of average load 0.298711 LDB: TIME 50652.6 LOAD: AVG 0.298711 MAX 0.326537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50652.6 LOAD: AVG 0.298711 MAX 0.326537 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50652.6 LOAD: AVG 0.298711 MAX 0.314881 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50652.6 LDB: =============== DONE WITH MIGRATION ================ 50652.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46927000 -315.957 50.667 174.874 50.667 -185.278 -174.623 174.874 -174.623 -241.413 GPRESSURE: 46927000 -212.433 -196.645 74.8989 29.3309 -161.438 -203.321 229.618 19.2316 -277.101 PRESSAVG: 46927000 16.8275 -15.5678 -3.47944 -15.5678 6.98797 -50.6841 -3.47944 -50.6841 12.26 GPRESSAVG: 46927000 17.2185 -17.0161 -2.70769 -15.7703 5.45476 -49.2491 -2.07237 -50.9467 12.5038 TIMING: 46927000 CPU: 50652.6, 0.0084515/step Wall: 50652.6, 0.0084515/step, 7.21429 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46927000 1839.6828 10424.5626 6789.7419 83.5405 -67631.0132 -750.5983 0.0000 0.0000 21922.2938 -27321.7899 309.7950 -49244.0837 -27139.8310 310.2093 -247.5493 -216.9905 310943.2398 12.0252 11.7257 PRESSURE: 46927500 171.159 -126.481 277.05 -126.481 128.009 -275.391 277.05 -275.391 -402.466 GPRESSURE: 46927500 152.768 -156.737 456.174 -29.6992 107.212 -350.045 64.6655 -211.362 -213.497 PRESSAVG: 46927500 9.9134 0.41492 55.9897 0.41492 -24.2056 -33.7911 55.9897 -33.7911 -9.95354 GPRESSAVG: 46927500 8.7666 0.185905 56.8669 3.30365 -23.1369 -34.6232 54.6031 -32.8083 -9.68276 TIMING: 46927500 CPU: 50656.8, 0.00841992/step Wall: 50656.8, 0.00841992/step, 7.18617 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46927500 1884.6001 10343.2519 6875.0346 87.9543 -67721.6539 -736.2448 0.0000 0.0000 21814.1175 -27452.9403 308.2663 -49267.0578 -27286.6918 309.8665 -34.4325 15.4943 310637.1834 -8.0819 -8.0177 PRESSURE: 46928000 423.847 117.117 79.6988 117.117 521.964 -193.17 79.6988 -193.17 -447.692 GPRESSURE: 46928000 470.371 153.234 73.3964 47.0884 487.066 -112.917 266.815 -35.0329 -410.294 PRESSAVG: 46928000 24.1312 -27.612 8.1573 -27.612 -14.577 -11.5815 8.1573 -11.5815 17.0282 GPRESSAVG: 46928000 26.2994 -26.8067 9.02598 -29.2362 -15.4945 -12.7344 10.594 -12.3015 14.8093 TIMING: 46928000 CPU: 50661, 0.00844766/step Wall: 50661, 0.00844766/step, 7.20867 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46928000 1870.6608 10315.6572 6840.2448 81.5460 -67805.1500 -618.4453 0.0000 0.0000 21959.2027 -27356.2839 310.3166 -49315.4865 -27195.0881 309.5514 166.0396 182.3811 310238.2252 8.8608 8.5381 LDB: ============= START OF LOAD BALANCING ============== 50665.8 LDB: ============== END OF LOAD BALANCING =============== 50665.8 LDB: =============== DONE WITH MIGRATION ================ 50665.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50666.1 LDB: Largest compute 2936 load 0.042085 is 14.1% of average load 0.297722 LDB: Average compute 0.010233 is 3.4% of average load 0.297722 LDB: TIME 50666.1 LOAD: AVG 0.297722 MAX 0.317986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50666.1 LOAD: AVG 0.297722 MAX 0.317986 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50666.1 LOAD: AVG 0.297722 MAX 0.313756 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50666.1 LDB: =============== DONE WITH MIGRATION ================ 50666.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46928500 446.837 36.2173 -127.827 36.2173 423.868 185.273 -127.827 185.273 -83.5693 GPRESSURE: 46928500 486.365 140.039 -124.332 -96.7111 416.358 195.537 32.2133 231.677 -87.0606 PRESSAVG: 46928500 -3.26924 44.5529 -2.17754 44.5529 -0.573671 -13.1906 -2.17754 -13.1906 -1.30279 GPRESSAVG: 46928500 -2.83851 45.867 -4.40636 43.2326 -2.65203 -12.4875 -0.47746 -13.1412 -0.591292 TIMING: 46928500 CPU: 50665.3, 0.00846569/step Wall: 50665.3, 0.00846569/step, 7.22288 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46928500 1858.6104 10271.0679 6803.5747 75.3391 -67875.2694 -492.1633 0.0000 0.0000 21747.9149 -27610.9258 307.3308 -49358.8407 -27434.2906 309.0322 262.3786 271.8876 310868.4329 -1.7152 -2.0273 PRESSURE: 46929000 -702.554 -255.993 16.3691 -255.993 -344.102 -160.553 16.3691 -160.553 -99.8651 GPRESSURE: 46929000 -450.94 -153.012 105.394 -106.784 -381.742 28.1962 196.567 -356.804 -265.101 PRESSAVG: 46929000 39.143 49.5931 6.45185 49.5931 -49.2091 -59.179 6.45185 -59.179 -6.19069 GPRESSAVG: 46929000 39.7739 48.8548 7.26577 50.8869 -49.86 -59.5064 6.46602 -59.6416 -6.13503 TIMING: 46929000 CPU: 50669.5, 0.00844383/step Wall: 50669.5, 0.00844383/step, 7.20306 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46929000 1823.3932 10452.0558 6836.3688 90.1777 -67641.6040 -812.0626 0.0000 0.0000 21675.2579 -27576.4133 306.3040 -49251.6712 -27404.0514 308.1748 -382.1736 -365.9275 311728.1353 -5.4189 -5.4070 PRESSURE: 46929500 183.379 -191.883 -62.9379 -191.883 -412.376 183.419 -62.9379 183.419 150.997 GPRESSURE: 46929500 207.292 -385.785 74.4089 -228.555 -519.787 36.1271 -40.1158 305.021 293.226 PRESSAVG: 46929500 -8.9548 2.61158 6.87109 2.61158 -15.4296 9.86932 6.87109 9.86932 -21.8329 GPRESSAVG: 46929500 -8.96173 3.21685 7.2726 3.92816 -14.0732 9.41527 6.53506 10.5827 -22.5717 TIMING: 46929500 CPU: 50673.7, 0.00841957/step Wall: 50673.7, 0.00841957/step, 7.18119 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46929500 1852.9345 10294.6511 6869.6764 76.3432 -68054.7754 -608.2575 0.0000 0.0000 21838.5647 -27730.8632 308.6118 -49569.4278 -27566.5981 308.4906 -26.0000 -6.4231 310034.2515 -15.4058 -15.2022 LDB: ============= START OF LOAD BALANCING ============== 50679.3 LDB: ============== END OF LOAD BALANCING =============== 50679.3 LDB: =============== DONE WITH MIGRATION ================ 50679.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50679.6 LDB: Largest compute 952 load 0.040316 is 13.5% of average load 0.298866 LDB: Average compute 0.010283 is 3.4% of average load 0.298866 LDB: TIME 50679.6 LOAD: AVG 0.298866 MAX 0.329363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50679.6 LOAD: AVG 0.298866 MAX 0.329363 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50679.6 LOAD: AVG 0.298866 MAX 0.314496 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50679.6 LDB: =============== DONE WITH MIGRATION ================ 50679.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46930000 -613.694 -37.5239 217.999 -37.5239 -782.258 -99.1107 217.999 -99.1107 -370.547 GPRESSURE: 46930000 -509.177 -33.5573 345.32 -67.2264 -799.797 -215.08 130.64 71.7036 -428.602 PRESSAVG: 46930000 10.5808 9.72295 97.5453 9.72295 -37.1436 -51.4573 97.5453 -51.4573 8.40599 GPRESSAVG: 46930000 12.969 11.1755 98.2582 9.76991 -37.5259 -50.4428 97.9948 -52.7987 10.1097 TIMING: 46930000 CPU: 50677.9, 0.00848043/step Wall: 50677.9, 0.00848043/step, 7.23192 hours remaining, 3851.933594 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: 46930000 1879.8625 10287.8371 6872.9661 87.4860 -67580.7976 -841.9603 0.0000 0.0000 21800.8332 -27493.7731 308.0786 -49294.6063 -27322.5603 309.0287 -588.8332 -579.1919 310449.1050 -6.0523 -4.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46930000 WRITING COORDINATES TO DCD FILE AT STEP 46930000 WRITING COORDINATES TO RESTART FILE AT STEP 46930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46930500 437.325 307.863 356.193 307.863 -90.6891 313.578 356.193 313.578 348.547 GPRESSURE: 46930500 391.699 233.492 362.915 380.094 -10.661 288.958 403.18 383.876 372.678 PRESSAVG: 46930500 40.9784 -7.74289 -45.8002 -7.74289 -16.9444 3.75472 -45.8002 3.75472 5.62959 GPRESSAVG: 46930500 38.6915 -6.51709 -45.4158 -6.51454 -16.0182 3.89344 -43.8809 5.67001 6.59426 TIMING: 46930500 CPU: 50682.1, 0.00838161/step Wall: 50682.1, 0.00838161/step, 7.14649 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46930500 1897.5726 10355.7661 6864.0148 95.5939 -67960.7276 -434.7055 0.0000 0.0000 21912.2949 -27270.1909 309.6537 -49182.4858 -27101.5502 309.7107 231.7279 251.2385 310376.0092 9.8879 9.7559 PRESSURE: 46931000 -111.953 200.74 236.075 200.74 279.304 15.2488 236.075 15.2488 467.098 GPRESSURE: 46931000 -56.9485 124.234 403.641 137.755 346.494 17.2013 299.675 73.5101 413.866 PRESSAVG: 46931000 4.27596 41.5983 58.4703 41.5983 22.228 39.4023 58.4703 39.4023 -16.6152 GPRESSAVG: 46931000 5.343 41.5768 59.881 41.1579 21.8825 40.5773 58.4595 38.2419 -16.4637 TIMING: 46931000 CPU: 50686.3, 0.00840026/step Wall: 50686.3, 0.00840026/step, 7.16122 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46931000 1876.3276 10335.9499 6884.7069 84.7729 -67763.6462 -724.5467 0.0000 0.0000 21861.3060 -27445.1297 308.9332 -49306.4357 -27272.2163 309.6063 211.4827 234.4707 309383.1852 3.2962 3.5873 PRESSURE: 46931500 -228.007 335.463 9.07992 335.463 76.7565 -2.23233 9.07992 -2.23233 456.142 GPRESSURE: 46931500 -251.453 176.382 30.8251 507.922 218.402 -55.9355 -35.4289 104.684 398.823 PRESSAVG: 46931500 31.1032 -17.0172 16.1367 -17.0172 -4.44806 -18.9915 16.1367 -18.9915 11.8558 GPRESSAVG: 46931500 32.4024 -17.982 14.0691 -15.5872 -4.4015 -19.8478 15.3343 -16.4643 10.5328 TIMING: 46931500 CPU: 50690.5, 0.00844472/step Wall: 50690.5, 0.00844472/step, 7.19795 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46931500 1879.9876 10281.7038 6879.6215 85.2989 -67770.4823 -692.5896 0.0000 0.0000 21875.1519 -27461.3082 309.1288 -49336.4600 -27288.7366 309.2720 101.6304 121.9242 310545.1999 12.8370 12.8446 LDB: ============= START OF LOAD BALANCING ============== 50692.8 LDB: ============== END OF LOAD BALANCING =============== 50692.8 LDB: =============== DONE WITH MIGRATION ================ 50692.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50693.1 LDB: Largest compute 3190 load 0.040504 is 13.6% of average load 0.297901 LDB: Average compute 0.010235 is 3.4% of average load 0.297901 LDB: TIME 50693.1 LOAD: AVG 0.297901 MAX 0.321669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50693.1 LOAD: AVG 0.297901 MAX 0.321669 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50693.1 LOAD: AVG 0.297901 MAX 0.313842 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50693.1 LDB: =============== DONE WITH MIGRATION ================ 50693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46932000 11.3732 201.487 36.8259 201.487 113.771 -161.198 36.8259 -161.198 407.156 GPRESSURE: 46932000 -129.949 295.028 -8.62373 86.955 209.549 -163.086 398.052 -188.746 468.7 PRESSAVG: 46932000 -37.2193 -25.08 9.69466 -25.08 1.64252 -81.3447 9.69466 -81.3447 4.75303 GPRESSAVG: 46932000 -37.6446 -22.9864 9.93871 -24.9737 0.582216 -80.449 9.71727 -81.3899 4.42714 TIMING: 46932000 CPU: 50694.8, 0.00846638/step Wall: 50694.8, 0.00846638/step, 7.21524 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46932000 1848.2781 10407.2179 6839.2130 80.1651 -67609.9726 -722.4552 0.0000 0.0000 22014.7268 -27142.8270 311.1012 -49157.5538 -26965.4883 310.6494 177.4334 182.7668 310051.0284 -10.2746 -10.8784 PRESSURE: 46932500 -442.689 -114.753 271.257 -114.753 75.3047 347.236 271.257 347.236 -538.374 GPRESSURE: 46932500 -318.549 -246.623 324.098 -138.445 25.8945 350.667 176.174 324.881 -469.586 PRESSAVG: 46932500 -6.74035 9.47107 56.4932 9.47108 29.2568 51.7036 56.4932 51.7036 28.6312 GPRESSAVG: 46932500 -4.70398 5.92674 56.0705 11.051 31.2013 50.6564 55.6436 51.2597 27.761 TIMING: 46932500 CPU: 50699, 0.00842631/step Wall: 50699, 0.00842631/step, 7.17992 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46932500 1888.2581 10247.5779 6852.7384 89.4430 -67641.9598 -723.5193 0.0000 0.0000 22087.8100 -27199.6517 312.1340 -49287.4617 -27032.8330 310.6911 -301.9193 -254.0801 310150.0785 17.0492 18.0861 PRESSURE: 46933000 237.429 227.66 141.57 227.66 -245.932 248.116 141.57 248.116 -185.135 GPRESSURE: 46933000 276.793 198.807 193.205 234.332 -304.609 92.8223 107.711 309.729 -147.605 PRESSAVG: 46933000 30.525 20.7363 43.7739 20.7363 5.85538 15.1656 43.7739 15.1656 25.2022 GPRESSAVG: 46933000 30.4646 20.412 43.5902 20.4888 7.18317 14.9912 43.6734 15.7019 24.4492 TIMING: 46933000 CPU: 50703.2, 0.00843578/step Wall: 50703.2, 0.00843578/step, 7.18682 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46933000 1845.7067 10370.3298 6876.0236 77.8616 -67917.7663 -603.3122 0.0000 0.0000 22031.9056 -27319.2513 311.3440 -49351.1569 -27145.5063 310.8789 -64.5461 -58.4734 310695.4337 20.5275 20.6990 LDB: ============= START OF LOAD BALANCING ============== 50706.3 LDB: ============== END OF LOAD BALANCING =============== 50706.3 LDB: =============== DONE WITH MIGRATION ================ 50706.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50706.6 LDB: Largest compute 143 load 0.040636 is 13.7% of average load 0.297597 LDB: Average compute 0.010255 is 3.4% of average load 0.297597 LDB: TIME 50706.6 LOAD: AVG 0.297597 MAX 0.320762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50706.6 LOAD: AVG 0.297597 MAX 0.320762 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50706.6 LOAD: AVG 0.297597 MAX 0.313433 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50706.6 LDB: =============== DONE WITH MIGRATION ================ 50706.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46933500 352.538 -171.802 -321.802 -171.802 -329.01 -53.9853 -321.802 -53.9853 230.723 GPRESSURE: 46933500 91.8579 -183.191 -495.633 -77.9014 -88.3945 -73.6238 -326.421 -280.252 272.772 PRESSAVG: 46933500 -41.9611 14.4252 43.11 14.4252 24.9178 17.0779 43.11 17.0779 -19.069 GPRESSAVG: 46933500 -42.6722 13.3597 41.4989 11.9596 26.436 17.2859 42.5422 13.7392 -20.1481 TIMING: 46933500 CPU: 50707.4, 0.00839053/step Wall: 50707.4, 0.00839053/step, 7.1471 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46933500 1864.2154 10308.9082 6853.9708 86.6079 -67908.0716 -658.6711 0.0000 0.0000 21770.8888 -27682.1516 307.6554 -49453.0404 -27509.8810 308.8730 84.7503 92.0786 310141.6019 -12.0374 -12.1281 PRESSURE: 46934000 -286.651 144.114 -317.931 144.114 -283.717 -160.199 -317.931 -160.199 -8.66586 GPRESSURE: 46934000 -123.692 136.182 -130.776 229.925 -311.295 -73.8452 -383.824 138.151 -19.9545 PRESSAVG: 46934000 20.5704 18.9308 -46.7602 18.9308 21.2186 -35.657 -46.7602 -35.657 46.4823 GPRESSAVG: 46934000 19.401 18.2659 -43.4492 17.0382 20.5317 -36.1338 -48.1085 -34.1648 47.3701 TIMING: 46934000 CPU: 50711.6, 0.00839502/step Wall: 50711.6, 0.00839502/step, 7.14976 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46934000 1817.1660 10239.3810 6883.8760 82.7557 -67803.2120 -631.4657 0.0000 0.0000 21915.7200 -27495.7791 309.7021 -49411.4991 -27322.8653 308.4551 -193.0116 -151.6469 309786.0338 29.4237 29.1009 PRESSURE: 46934500 -186.626 246.165 -234.337 246.165 495.076 157.476 -234.337 157.476 -537.716 GPRESSURE: 46934500 -160.713 198.898 -283.309 244.917 455.687 134.264 -296.053 267.283 -403.143 PRESSAVG: 46934500 -61.2389 31.8779 22.9755 31.8779 22.1195 -45.7138 22.9755 -45.7138 8.06346 GPRESSAVG: 46934500 -60.0889 32.1857 22.5014 31.9067 19.4327 -45.4589 23.1446 -44.0936 6.63567 TIMING: 46934500 CPU: 50715.8, 0.00839191/step Wall: 50715.8, 0.00839191/step, 7.14594 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46934500 1869.2079 10344.0607 6839.2647 79.2271 -67808.5381 -661.3925 0.0000 0.0000 21977.1831 -27360.9871 310.5707 -49338.1702 -27195.9777 309.5862 -76.4218 -36.0567 310370.8411 -10.3520 -11.3402 LDB: ============= START OF LOAD BALANCING ============== 50719.7 LDB: ============== END OF LOAD BALANCING =============== 50719.7 LDB: =============== DONE WITH MIGRATION ================ 50719.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50720 LDB: Largest compute 754 load 0.043821 is 14.7% of average load 0.297314 LDB: Average compute 0.010257 is 3.4% of average load 0.297314 LDB: TIME 50720.1 LOAD: AVG 0.297314 MAX 0.33411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50720.1 LOAD: AVG 0.297314 MAX 0.33411 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50720.1 LOAD: AVG 0.297314 MAX 0.313309 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50720.1 LDB: =============== DONE WITH MIGRATION ================ 50720.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46935000 WRITING COORDINATES TO RESTART FILE AT STEP 46935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46935000 -662.615 119.883 -455.588 119.883 78.4436 -48.378 -455.588 -48.378 -832.247 GPRESSURE: 46935000 -559.114 -29.366 -461.397 -3.05738 77.8105 -87.2457 -420.288 40.2535 -837.651 PRESSAVG: 46935000 8.22963 54.3893 50.265 54.3893 -14.6668 -38.3191 50.265 -38.3191 -18.7202 GPRESSAVG: 46935000 7.9462 54.4787 49.7431 52.1203 -15.34 -39.2935 50.1264 -41.0184 -17.911 TIMING: 46935000 CPU: 50720, 0.00844322/step Wall: 50720, 0.00844322/step, 7.18846 hours remaining, 3851.933594 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: 46935000 1901.3415 10426.4870 6857.3041 88.4925 -67433.9028 -835.7744 0.0000 0.0000 21906.6543 -27089.3978 309.5740 -48996.0521 -26916.8179 310.1121 -472.1396 -439.6517 310602.3724 -8.3858 -8.4349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46935000 PRESSURE: 46935500 -43.226 -15.5064 622.615 -15.5064 224.019 2.08818 622.615 2.08818 -85.3138 GPRESSURE: 46935500 -79.6384 18.34 596.593 58.8064 311.389 -149.048 694.1 -88.8696 -50.2111 PRESSAVG: 46935500 1.63153 41.2083 7.9199 41.2083 60.7528 6.28046 7.9199 6.28046 15.2145 GPRESSAVG: 46935500 -0.17912 43.4471 8.55791 37.1591 61.2107 5.49306 7.7711 6.81117 15.6217 TIMING: 46935500 CPU: 50724.2, 0.00839546/step Wall: 50724.2, 0.00839547/step, 7.14664 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46935500 1855.7632 10383.8825 6846.5601 78.9576 -67608.6434 -576.6955 0.0000 0.0000 22115.9766 -26904.1989 312.5320 -49020.1755 -26727.3214 312.4272 31.8264 60.5131 310750.9814 25.8663 25.5511 PRESSURE: 46936000 337.162 -57.6245 27.6182 -57.6245 -157.914 -110.147 27.6182 -110.147 -272.269 GPRESSURE: 46936000 352.214 -57.8212 -42.8642 87.2033 -40.0376 -76.0002 99.2429 -300.78 -269.994 PRESSAVG: 46936000 -47.4334 39.6515 26.2722 39.6515 10.6016 -7.2409 26.2722 -7.2409 -9.18315 GPRESSAVG: 46936000 -45.6638 40.5592 26.5143 40.6186 10.0136 -5.85809 26.1236 -8.42378 -8.45134 TIMING: 46936000 CPU: 50728.4, 0.00840799/step Wall: 50728.4, 0.00840799/step, 7.15613 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46936000 1806.1747 10341.4616 6901.6431 95.2098 -67637.5819 -663.5198 0.0000 0.0000 22082.3065 -27074.3059 312.0562 -49156.6124 -26897.1643 312.2599 -31.0071 14.0606 311410.2910 -15.3383 -14.7005 LDB: ============= START OF LOAD BALANCING ============== 50733.2 LDB: ============== END OF LOAD BALANCING =============== 50733.2 LDB: =============== DONE WITH MIGRATION ================ 50733.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50733.5 LDB: Largest compute 754 load 0.041071 is 13.8% of average load 0.297597 LDB: Average compute 0.010257 is 3.4% of average load 0.297597 LDB: TIME 50733.5 LOAD: AVG 0.297597 MAX 0.321427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50733.5 LOAD: AVG 0.297597 MAX 0.321427 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50733.5 LOAD: AVG 0.297597 MAX 0.312922 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50733.5 LDB: =============== DONE WITH MIGRATION ================ 50733.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46936500 -471.221 124.424 21.0414 124.424 66.4294 50.9031 21.0414 50.9031 168.623 GPRESSURE: 46936500 -472.932 115.77 87.5757 -28.6701 72.5925 53.8893 -5.92723 80.1591 194.893 PRESSAVG: 46936500 -8.03827 32.3513 48.3979 32.3513 76.4881 -47.0414 48.3979 -47.0414 2.5617 GPRESSAVG: 46936500 -7.78622 30.4969 46.0429 33.1336 77.416 -47.7341 48.1051 -48.237 3.91259 TIMING: 46936500 CPU: 50732.6, 0.00836438/step Wall: 50732.6, 0.00836438/step, 7.11785 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46936500 1862.2200 10389.5051 6923.7566 71.1095 -67720.4117 -639.6179 0.0000 0.0000 21862.6795 -27250.7589 308.9526 -49113.4384 -27085.6547 310.1617 -78.7230 -68.4823 310347.6943 23.6705 24.5141 PRESSURE: 46937000 377.928 -121.117 161.842 -121.117 379.199 292.285 161.842 292.285 -270.898 GPRESSURE: 46937000 234.903 -164.197 159.011 87.839 441.642 207.25 9.21037 163.267 -173.736 PRESSAVG: 46937000 -60.0026 82.0542 38.5655 82.0542 72.7985 51.5979 38.5655 51.5979 -19.6834 GPRESSAVG: 46937000 -61.0012 83.5791 39.9387 84.5139 75.9683 51.8895 38.6724 50.2752 -21.8892 TIMING: 46937000 CPU: 50736.8, 0.0083576/step Wall: 50736.8, 0.0083576/step, 7.11092 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46937000 1902.4894 10325.7371 6890.4299 77.9959 -67879.3667 -576.0116 0.0000 0.0000 21869.8735 -27388.8525 309.0542 -49258.7260 -27224.0275 310.2051 162.0765 167.6027 310180.0424 -2.2958 -2.3074 PRESSURE: 46937500 -210.534 -92.3197 530.124 -92.3197 211.227 295.264 530.124 295.264 -227.201 GPRESSURE: 46937500 -85.5771 -115.881 684.296 -176.255 88.2904 333.409 438.746 77.9797 -168.848 PRESSAVG: 46937500 -37.2794 60.6875 -0.121013 60.6875 79.9309 -29.3095 -0.121013 -29.3095 -23.0476 GPRESSAVG: 46937500 -37.7439 58.0029 -0.562542 58.2177 77.6179 -28.4424 -0.557406 -27.736 -23.12 TIMING: 46937500 CPU: 50741, 0.00838586/step Wall: 50741, 0.00838586/step, 7.1338 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46937500 1902.4550 10533.4818 6896.5783 76.2264 -67421.1339 -937.5370 0.0000 0.0000 21770.0071 -27179.9222 307.6430 -48949.9294 -27017.2482 309.2310 -75.5026 -55.3781 310713.6526 6.5346 5.5847 LDB: ============= START OF LOAD BALANCING ============== 50746.6 LDB: ============== END OF LOAD BALANCING =============== 50746.6 LDB: =============== DONE WITH MIGRATION ================ 50746.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50746.9 LDB: Largest compute 754 load 0.039503 is 13.3% of average load 0.298005 LDB: Average compute 0.010236 is 3.4% of average load 0.298005 LDB: TIME 50746.9 LOAD: AVG 0.298005 MAX 0.320395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50746.9 LOAD: AVG 0.298005 MAX 0.320395 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50746.9 LOAD: AVG 0.298005 MAX 0.314327 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50746.9 LDB: =============== DONE WITH MIGRATION ================ 50746.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46938000 -245.149 -113.259 392.949 -113.259 -231.74 -435.524 392.949 -435.524 -382.643 GPRESSURE: 46938000 -190.047 -153.58 392.638 172.234 -283.192 -536.711 404.532 -225.618 -362.972 PRESSAVG: 46938000 -50.2476 24.8919 65.0122 24.8919 21.017 2.56282 65.0122 2.56282 3.58973 GPRESSAVG: 46938000 -51.773 27.6601 68.0736 25.0194 21.6197 3.58782 61.6418 0.657139 3.89667 TIMING: 46938000 CPU: 50745.2, 0.00844467/step Wall: 50745.2, 0.00844467/step, 7.18266 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46938000 1877.8898 10248.9308 6928.3136 76.4811 -67601.3172 -731.5960 0.0000 0.0000 22074.1360 -27127.1620 311.9408 -49201.2980 -26951.6636 311.2714 -286.5108 -278.7371 312376.6614 -8.5470 -8.7522 PRESSURE: 46938500 652.437 101.215 413.414 101.215 374.77 133.947 413.414 133.947 444.005 GPRESSURE: 46938500 671.456 110.035 435.21 76.4598 353.187 121.713 406.239 1.08372 441.339 PRESSAVG: 46938500 -22.8667 -57.3873 51.0963 -57.3873 55.8319 -0.598623 51.0963 -0.598623 8.70738 GPRESSAVG: 46938500 -24.0164 -59.5785 51.8597 -58.567 54.6914 -1.48086 52.7791 -0.309314 9.73524 TIMING: 46938500 CPU: 50749.4, 0.00839123/step Wall: 50749.4, 0.00839123/step, 7.13604 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46938500 1874.8954 10365.2353 6883.9491 79.8493 -67942.7543 -564.9124 0.0000 0.0000 22024.7279 -27279.0099 311.2426 -49303.7377 -27105.7151 309.9000 490.4042 488.6605 309668.8122 13.8909 13.4701 PRESSURE: 46939000 -153.071 -291.18 404.35 -291.18 -566.001 138.113 404.35 138.113 -148.772 GPRESSURE: 46939000 -20.5471 -220.971 234.137 -234.931 -446.506 36.1295 444.796 -72.8261 -299.951 PRESSAVG: 46939000 -90.0549 -11.6963 62.0855 -11.6963 42.226 28.752 62.0855 28.752 -10.4455 GPRESSAVG: 46939000 -89.1696 -10.55 62.4389 -9.86512 42.9466 27.4687 63.0495 26.9109 -10.6642 TIMING: 46939000 CPU: 50753.6, 0.00840454/step Wall: 50753.6, 0.00840454/step, 7.1462 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46939000 1896.7098 10471.2587 6843.6591 80.5436 -67707.9408 -675.1013 0.0000 0.0000 21972.4976 -27118.3733 310.5045 -49090.8710 -26954.1625 309.9872 -289.2811 -255.6680 311833.7249 -19.4248 -18.9624 PRESSURE: 46939500 -163.783 613.591 -99.7083 613.591 -281.953 492.843 -99.7083 492.843 209.085 GPRESSURE: 46939500 -35.3498 357.881 -43.4528 606.546 -285.142 444.769 49.9926 400.483 157.215 PRESSAVG: 46939500 -35.4878 -65.8546 52.6489 -65.8546 7.90199 -8.55832 52.6489 -8.55832 10.5901 GPRESSAVG: 46939500 -35.7176 -66.4685 52.8722 -63.7347 9.17961 -9.74092 52.3927 -9.08743 9.42852 TIMING: 46939500 CPU: 50757.8, 0.00836622/step Wall: 50757.8, 0.00836622/step, 7.11245 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46939500 1849.1330 10291.8072 6848.2032 91.6776 -67484.8761 -727.1248 0.0000 0.0000 21965.5420 -27165.6380 310.4062 -49131.1800 -26992.7153 311.0529 -78.8838 -54.4257 310787.4768 -5.6652 -5.7032 LDB: ============= START OF LOAD BALANCING ============== 50760 LDB: ============== END OF LOAD BALANCING =============== 50760 LDB: =============== DONE WITH MIGRATION ================ 50760 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50760.3 LDB: Largest compute 2942 load 0.040948 is 13.8% of average load 0.297393 LDB: Average compute 0.010248 is 3.4% of average load 0.297393 LDB: TIME 50760.3 LOAD: AVG 0.297393 MAX 0.327389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50760.3 LOAD: AVG 0.297393 MAX 0.327389 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50760.3 LOAD: AVG 0.297393 MAX 0.313666 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50760.3 LDB: =============== DONE WITH MIGRATION ================ 50760.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46940000 WRITING COORDINATES TO RESTART FILE AT STEP 46940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46940000 -14.1736 -17.656 257.047 -17.656 -372.309 -257.342 257.047 -257.342 -578.233 GPRESSURE: 46940000 -152.021 -109.564 280.022 130.108 -140.4 -181.953 317.199 -89.4546 -558.882 PRESSAVG: 46940000 43.4176 -15.0761 -29.3617 -15.0761 -8.39808 12.6955 -29.3617 12.6955 41.8154 GPRESSAVG: 46940000 44.1315 -13.7832 -29.5219 -16.646 -7.56482 12.703 -30.8123 12.0377 42.0375 TIMING: 46940000 CPU: 50762, 0.00841281/step Wall: 50762, 0.00841281/step, 7.15089 hours remaining, 3851.933594 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: 46940000 1856.4485 10442.3015 6864.0498 74.6643 -67658.4673 -836.6797 0.0000 0.0000 22069.3134 -27188.3693 311.8726 -49257.6828 -27012.5481 310.9527 -321.5717 -283.7676 309802.9179 25.6116 26.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46940000 PRESSURE: 46940500 234.843 25.9907 -332.833 25.9907 414.045 345.746 -332.833 345.746 -173.151 GPRESSURE: 46940500 287.61 92.1411 -450.879 -12.1353 269.406 182.53 -333.152 357.439 -21.8085 PRESSAVG: 46940500 -45.867 -7.02011 73.2162 -7.02011 28.9292 -53.4894 73.2162 -53.4894 -3.9661 GPRESSAVG: 46940500 -47.3173 -6.78559 73.1035 -6.36156 27.3194 -53.6891 72.3699 -51.3841 -2.70351 TIMING: 46940500 CPU: 50766.2, 0.00841819/step Wall: 50766.2, 0.00841819/step, 7.1543 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46940500 1905.4633 10319.2848 6850.1984 73.3475 -67735.4903 -749.3824 0.0000 0.0000 21894.6011 -27441.9776 309.4037 -49336.5787 -27264.3095 310.8357 158.5790 178.4025 308774.5123 -6.9680 -7.5671 PRESSURE: 46941000 282.559 167.129 -103.312 167.129 -347.959 421.589 -103.312 421.589 1150.16 GPRESSURE: 46941000 267.409 19.3565 -153.241 260.52 -191.092 292.45 -105.481 321.267 1097.24 PRESSAVG: 46941000 -27.8047 29.9551 58.8491 29.9551 58.2597 11.3904 58.8491 11.3904 -29.2795 GPRESSAVG: 46941000 -29.0791 28.2674 58.1234 28.8292 58.1361 10.8232 61.3117 10.9696 -25.9357 TIMING: 46941000 CPU: 50770.4, 0.00846198/step Wall: 50770.4, 0.00846198/step, 7.19033 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46941000 1874.5242 10282.6072 6831.8567 86.0951 -67606.1684 -694.9865 0.0000 0.0000 22051.4245 -27174.6472 311.6198 -49226.0717 -27001.6245 310.3932 361.5880 391.1868 309961.9817 0.3918 1.0404 LDB: ============= START OF LOAD BALANCING ============== 50773.5 LDB: ============== END OF LOAD BALANCING =============== 50773.5 LDB: =============== DONE WITH MIGRATION ================ 50773.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50773.8 LDB: Largest compute 952 load 0.039778 is 13.3% of average load 0.299238 LDB: Average compute 0.010267 is 3.4% of average load 0.299238 LDB: TIME 50773.8 LOAD: AVG 0.299238 MAX 0.318651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50773.8 LOAD: AVG 0.299238 MAX 0.318651 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50773.8 LOAD: AVG 0.299238 MAX 0.315526 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50773.8 LDB: =============== DONE WITH MIGRATION ================ 50773.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46941500 -599.861 36.9538 -31.8281 36.9538 -241.887 -186.038 -31.8281 -186.038 -230.156 GPRESSURE: 46941500 -490.643 15.8449 230.856 -31.4087 -323.068 -164.864 163.791 -79.36 -189.245 PRESSAVG: 46941500 13.6086 37.6531 17.3989 37.6531 1.23563 -14.7278 17.3989 -14.7278 -14.3105 GPRESSAVG: 46941500 14.3546 38.2956 18.0071 36.1763 1.21209 -13.319 17.3979 -16.2145 -14.2771 TIMING: 46941500 CPU: 50774.6, 0.00842894/step Wall: 50774.6, 0.00842894/step, 7.16109 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46941500 1833.0184 10323.1130 6789.5392 79.2844 -67619.8091 -799.5151 0.0000 0.0000 21880.9931 -27513.3761 309.2114 -49394.3692 -27335.0424 309.8268 -357.3013 -334.3187 309419.5681 0.1779 0.4299 PRESSURE: 46942000 323.461 -258.352 208.853 -258.352 633.72 155.992 208.853 155.992 -162.105 GPRESSURE: 46942000 291.407 -258.236 235.651 -215.543 575.204 2.99726 297.855 275.033 -80.8553 PRESSAVG: 46942000 -9.68053 -13.2916 3.36983 -13.2916 72.5797 -28.3805 3.36983 -28.3805 -16.6478 GPRESSAVG: 46942000 -9.46345 -11.715 4.1126 -12.7587 71.2728 -28.6102 3.01465 -26.2705 -16.2968 TIMING: 46942000 CPU: 50778.8, 0.00837957/step Wall: 50778.8, 0.00837957/step, 7.11798 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46942000 1821.3782 10347.7120 6831.4442 87.9194 -67717.4730 -552.0487 0.0000 0.0000 21759.1677 -27421.9000 307.4898 -49181.0678 -27259.2373 308.8604 265.0254 261.9184 308987.2614 15.4171 15.1709 PRESSURE: 46942500 334.75 66.758 -81.1799 66.758 -450.059 -113.651 -81.1799 -113.651 -807.168 GPRESSURE: 46942500 243.168 96.368 59.1992 56.1143 -231.477 -131.703 -82.7526 -167.974 -816.933 PRESSAVG: 46942500 -47.323 40.237 81.8965 40.237 -11.8451 33.865 81.8965 33.865 -1.96464 GPRESSAVG: 46942500 -47.6876 40.4119 82.9239 37.0001 -11.0762 35.1988 80.7252 33.3457 -2.71918 TIMING: 46942500 CPU: 50783, 0.00840236/step Wall: 50783, 0.00840236/step, 7.13617 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46942500 1886.0203 10234.7006 6851.6546 78.3883 -67568.7969 -840.0300 0.0000 0.0000 22185.6793 -27172.3838 313.5170 -49358.0631 -26991.1059 310.0606 -307.4926 -268.4139 309631.0229 -20.3776 -20.4943 LDB: ============= START OF LOAD BALANCING ============== 50786.9 LDB: ============== END OF LOAD BALANCING =============== 50786.9 LDB: =============== DONE WITH MIGRATION ================ 50786.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50787.3 LDB: Largest compute 754 load 0.042908 is 14.5% of average load 0.296745 LDB: Average compute 0.010236 is 3.4% of average load 0.296745 LDB: TIME 50787.3 LOAD: AVG 0.296745 MAX 0.330968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50787.3 LOAD: AVG 0.296745 MAX 0.330968 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50787.3 LOAD: AVG 0.296745 MAX 0.312552 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50787.3 LDB: =============== DONE WITH MIGRATION ================ 50787.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46943000 237.699 230.649 -111.756 230.649 13.9019 46.4418 -111.756 46.4418 -386.812 GPRESSURE: 46943000 94.4011 161.289 -68.5164 51.8497 84.7034 25.045 -64.6064 198.162 -273.807 PRESSAVG: 46943000 -71.6566 13.8734 27.6143 13.8734 -2.23381 1.32209 27.6143 1.32209 23.229 GPRESSAVG: 46943000 -71.4121 14.2839 25.469 15.0908 -3.60748 0.738673 30.8812 1.26621 24.3735 TIMING: 46943000 CPU: 50787.2, 0.00840455/step Wall: 50787.2, 0.00840455/step, 7.13686 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46943000 1912.5840 10411.1754 6827.6958 68.0752 -67735.5668 -547.4006 0.0000 0.0000 22179.4712 -26883.9657 313.4293 -49063.4369 -26717.0344 311.8429 -45.0706 -31.5676 310202.2383 -16.8871 -16.8820 PRESSURE: 46943500 -326.754 383.618 105.155 383.618 198.546 39.6891 105.155 39.6891 -478.693 GPRESSURE: 46943500 -250.603 215.011 115.092 316.922 180.175 -29.5531 271.273 141.65 -487.56 PRESSAVG: 46943500 -84.1182 24.7755 16.6196 24.7755 78.1316 -30.0131 16.6196 -30.0131 -19.3328 GPRESSAVG: 46943500 -83.9084 24.5473 17.4577 23.0056 78.2387 -31.6709 13.867 -28.9955 -19.4241 TIMING: 46943500 CPU: 50791.4, 0.00838181/step Wall: 50791.4, 0.00838181/step, 7.11639 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46943500 1897.7261 10381.2925 6934.7054 86.8977 -67537.6419 -750.6818 0.0000 0.0000 21868.9196 -27118.7824 309.0407 -48987.7020 -26946.8994 311.5871 -202.3004 -185.9960 311445.5397 -8.4398 -8.3646 PRESSURE: 46944000 120.037 84.2545 -114.101 84.2545 86.5754 87.6891 -114.101 87.6891 117.026 GPRESSURE: 46944000 147.049 87.1678 -153.774 74.0516 177.393 77.6677 -98.6796 70.3508 71.5071 PRESSAVG: 46944000 -72.3576 45.8251 -3.88753 45.8251 54.8075 -15.2194 -3.88753 -15.2194 30.7715 GPRESSAVG: 46944000 -72.8123 47.63 -5.46407 45.4119 54.6966 -15.7543 -4.97706 -15.6888 30.2054 TIMING: 46944000 CPU: 50795.6, 0.0084615/step Wall: 50795.6, 0.0084615/step, 7.18287 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46944000 1872.2189 10472.9321 6836.1889 74.8833 -67356.5173 -868.9960 0.0000 0.0000 21938.0057 -27031.2844 310.0170 -48969.2901 -26854.2112 311.4745 107.8792 131.9829 310345.2527 4.4071 4.0299 LDB: ============= START OF LOAD BALANCING ============== 50800.4 LDB: ============== END OF LOAD BALANCING =============== 50800.4 LDB: =============== DONE WITH MIGRATION ================ 50800.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50800.7 LDB: Largest compute 144 load 0.041600 is 14.0% of average load 0.297652 LDB: Average compute 0.010244 is 3.4% of average load 0.297652 LDB: TIME 50800.7 LOAD: AVG 0.297652 MAX 0.328233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50800.7 LOAD: AVG 0.297652 MAX 0.328233 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50800.7 LOAD: AVG 0.297652 MAX 0.313591 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50800.8 LDB: =============== DONE WITH MIGRATION ================ 50800.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46944500 -879.416 -275.239 162.052 -275.239 -569.599 -173.463 162.052 -173.463 -452.997 GPRESSURE: 46944500 -718.871 -276.848 369.682 -231.215 -731.317 -157.158 52.0456 -211.147 -405.613 PRESSAVG: 46944500 -47.7829 14.3822 -60.3023 14.3822 27.525 -1.57519 -60.3023 -1.57519 11.6051 GPRESSAVG: 46944500 -48.1635 15.6132 -61.3113 16.6775 28.0433 -3.06072 -57.6347 -0.618643 11.8183 TIMING: 46944500 CPU: 50799.9, 0.0084383/step Wall: 50799.9, 0.00843831/step, 7.16201 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46944500 1844.7585 10337.6212 6816.2023 73.7023 -67733.8529 -669.3851 0.0000 0.0000 22192.7196 -27138.2342 313.6165 -49330.9538 -26960.4059 311.8640 -634.0039 -618.6006 310620.7904 -2.8842 -2.7673 WRITING COORDINATES TO DCD FILE AT STEP 46945000 WRITING COORDINATES TO RESTART FILE AT STEP 46945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46945000 -827.453 -96.1438 -5.84087 -96.1438 -461.11 -159.815 -5.84087 -159.815 -422.239 GPRESSURE: 46945000 -713.827 -178.004 -15.632 -266.943 -582.062 37.1088 -61.5873 -100.961 -365.099 PRESSAVG: 46945000 -24.0257 47.8049 2.43899 47.8049 20.9106 -59.2898 2.43899 -59.2898 -32.4908 GPRESSAVG: 46945000 -24.7442 46.1284 2.33896 46.9954 21.056 -59.6541 3.00886 -56.1102 -30.8453 TIMING: 46945000 CPU: 50804.1, 0.00842811/step Wall: 50804.1, 0.00842811/step, 7.15219 hours remaining, 3851.933594 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: 46945000 1897.7996 10377.7030 6900.0277 76.7494 -67502.5047 -734.5745 0.0000 0.0000 22095.8306 -26888.9688 312.2473 -48984.7994 -26730.9817 311.2064 -570.2672 -553.6628 311990.4812 -11.8686 -11.5112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46945000 PRESSURE: 46945500 41.5018 -160.48 -45.5277 -160.48 -178.485 -13.1498 -45.5277 -13.1498 -157.484 GPRESSURE: 46945500 -29.4797 61.238 116.456 -150.436 12.7549 -91.2159 -104.216 1.38445 -174.093 PRESSAVG: 46945500 11.0606 -15.9267 -17.3195 -15.9267 60.6879 33.0804 -17.3195 33.0804 -27.5285 GPRESSAVG: 46945500 9.79075 -16.4753 -16.0447 -16.3921 62.2124 31.5065 -16.3818 34.0629 -29.2162 TIMING: 46945500 CPU: 50808.3, 0.00841042/step Wall: 50808.3, 0.00841042/step, 7.13601 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46945500 1935.4720 10396.6362 6836.8152 82.0994 -67777.2392 -533.6501 0.0000 0.0000 22018.7622 -27041.1043 311.1582 -49059.8665 -26871.1033 311.1510 -98.1559 -63.6060 311272.7000 14.7400 14.2623 LDB: ============= START OF LOAD BALANCING ============== 50813.9 LDB: ============== END OF LOAD BALANCING =============== 50813.9 LDB: =============== DONE WITH MIGRATION ================ 50813.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50814.2 LDB: Largest compute 754 load 0.043132 is 14.5% of average load 0.296500 LDB: Average compute 0.010176 is 3.4% of average load 0.296500 LDB: TIME 50814.2 LOAD: AVG 0.2965 MAX 0.324428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50814.2 LOAD: AVG 0.2965 MAX 0.324428 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50814.2 LOAD: AVG 0.2965 MAX 0.31241 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50814.2 LDB: =============== DONE WITH MIGRATION ================ 50814.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46946000 -126.228 -182.323 260.044 -182.323 226.781 16.7226 260.044 16.7226 -473.799 GPRESSURE: 46946000 -10.5802 -75.8526 110.665 -120.538 178.449 72.8422 221.227 57.8675 -492.241 PRESSAVG: 46946000 -65.7744 4.16141 -31.7035 4.16141 45.1338 -45.4809 -31.7035 -45.4809 11.6 GPRESSAVG: 46946000 -67.0885 4.70943 -33.0188 6.1994 44.2768 -45.0675 -33.8406 -44.8572 11.7194 TIMING: 46946000 CPU: 50812.5, 0.00840488/step Wall: 50812.5, 0.00840488/step, 7.13014 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46946000 1895.4509 10399.5872 6890.3439 85.0721 -67671.4611 -509.5629 0.0000 0.0000 21818.1579 -27092.4119 308.3234 -48910.5699 -26927.2722 311.4227 -124.4156 -108.1242 311667.9730 -3.0135 -3.6974 PRESSURE: 46946500 -344.582 332.051 -136.299 332.051 -23.0651 -217.865 -136.299 -217.865 659.34 GPRESSURE: 46946500 -262.468 273.973 -136.07 147.821 -25.5612 -135.946 88.2485 -236.255 579.374 PRESSAVG: 46946500 -86.6236 -14.6399 -68.5688 -14.6399 6.32774 -2.20478 -68.5688 -2.20478 16.5844 GPRESSAVG: 46946500 -85.2116 -15.3061 -66.2895 -15.2429 6.26687 -2.5391 -69.0048 -1.40131 17.1693 TIMING: 46946500 CPU: 50816.7, 0.00844145/step Wall: 50816.7, 0.00844145/step, 7.15999 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46946500 1858.0347 10386.2409 6882.8579 84.6134 -67548.8662 -551.1431 0.0000 0.0000 22003.3447 -26884.9178 310.9404 -48888.2625 -26707.7629 312.1009 97.2307 97.1148 311673.6176 -21.2372 -20.5918 PRESSURE: 46947000 264.741 385.065 223.398 385.065 443.834 57.5653 223.398 57.5653 822.033 GPRESSURE: 46947000 315.125 411.466 334.987 499.642 309.921 101.007 -34.8072 144.495 924.725 PRESSAVG: 46947000 -19.258 -49.6426 -3.3117 -49.6426 -3.40078 -60.1395 -3.3117 -60.1395 -32.4287 GPRESSAVG: 46947000 -18.9731 -50.5314 -4.96019 -50.2207 -4.32764 -58.0338 -3.40459 -59.5373 -32.4962 TIMING: 46947000 CPU: 50820.9, 0.00844412/step Wall: 50820.9, 0.00844412/step, 7.16108 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46947000 1842.1229 10370.9509 6879.1522 81.1162 -67724.0087 -595.3434 0.0000 0.0000 22133.0775 -27012.9325 312.7737 -49146.0099 -26836.2803 311.1187 510.2027 516.5905 310709.7100 -18.3625 -18.5990 PRESSURE: 46947500 433.306 -109.127 15.848 -109.127 -481.321 166.166 15.848 166.166 23.693 GPRESSURE: 46947500 499.16 -175.955 152.68 -157.498 -465.614 182.01 -361.087 212.589 25.9321 PRESSAVG: 46947500 -34.6807 -31.3094 -4.43846 -31.3094 104.245 -100.716 -4.43846 -100.716 11.8002 GPRESSAVG: 46947500 -34.7497 -30.1413 -6.99165 -31.0626 104.961 -99.3187 -6.1868 -103.148 11.7521 TIMING: 46947500 CPU: 50825.2, 0.00857108/step Wall: 50825.2, 0.00857108/step, 7.26756 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46947500 1843.5851 10427.0919 6855.4387 83.1016 -67545.5523 -757.6873 0.0000 0.0000 22056.8971 -27037.1252 311.6972 -49094.0223 -26874.0289 311.2586 -8.1072 19.8259 311727.6694 27.1215 27.3211 LDB: ============= START OF LOAD BALANCING ============== 50827.5 LDB: ============== END OF LOAD BALANCING =============== 50827.5 LDB: =============== DONE WITH MIGRATION ================ 50827.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50827.8 LDB: Largest compute 754 load 0.044442 is 15.0% of average load 0.297139 LDB: Average compute 0.010214 is 3.4% of average load 0.297139 LDB: TIME 50827.8 LOAD: AVG 0.297139 MAX 0.329372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50827.8 LOAD: AVG 0.297139 MAX 0.329372 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50827.8 LOAD: AVG 0.297139 MAX 0.313004 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50827.8 LDB: =============== DONE WITH MIGRATION ================ 50827.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46948000 307.045 9.36024 -429.187 9.36024 -113.151 -2.72589 -429.187 -2.72589 -130.941 GPRESSURE: 46948000 187.561 -54.9908 -423.935 -29.0049 -29.025 -132.46 -418.081 -106.392 -114.178 PRESSAVG: 46948000 -68.6062 -39.3932 73.1077 -39.3932 39.5608 -30.0735 73.1077 -30.0735 39.7039 GPRESSAVG: 46948000 -68.9271 -39.3289 75.3045 -39.0851 39.1949 -30.5108 75.68 -30.4814 40.7722 TIMING: 46948000 CPU: 50829.4, 0.00843049/step Wall: 50829.4, 0.00843049/step, 7.14718 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46948000 1902.8527 10254.7745 6881.8379 69.6571 -67772.3117 -630.3127 0.0000 0.0000 21940.1374 -27353.3647 310.0472 -49293.5021 -27184.6369 310.7911 20.9845 14.7859 310547.2003 3.5528 3.6800 PRESSURE: 46948500 -720.663 219.663 155.548 219.663 -259.659 228.943 155.548 228.943 -57.4216 GPRESSURE: 46948500 -891.486 220.259 143.787 74.5339 -110.387 276.55 353.588 241.973 -11.5877 PRESSAVG: 46948500 -40.4587 -22.8203 -32.7493 -22.8203 18.7522 -126.185 -32.7493 -126.185 -23.2296 GPRESSAVG: 46948500 -42.3729 -23.9155 -32.5122 -25.4741 18.1031 -126.268 -30.9786 -125.05 -22.2353 TIMING: 46948500 CPU: 50833.7, 0.00848631/step Wall: 50833.7, 0.00848631/step, 7.19333 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46948500 1900.2624 10385.9578 6861.7620 85.3065 -67820.8428 -655.9433 0.0000 0.0000 21866.2151 -27377.2823 309.0025 -49243.4974 -27209.4968 308.3683 -345.9146 -337.8204 311483.8993 -14.9787 -15.5017 PRESSURE: 46949000 -108.557 82.5999 -53.7256 82.5999 -123.754 -170.513 -53.7256 -170.513 -469.533 GPRESSURE: 46949000 18.7021 132.402 -82.8865 200.021 -109.618 -232.651 -72.233 -317.64 -524.596 PRESSAVG: 46949000 -13.3532 34.9628 -38.9357 34.9628 27.9368 -107.09 -38.9357 -107.09 -41.3552 GPRESSAVG: 46949000 -13.1296 33.9192 -39.2329 36.167 29.2176 -109.435 -39.8079 -105.814 -42.0757 TIMING: 46949000 CPU: 50837.9, 0.00853235/step Wall: 50837.9, 0.00853235/step, 7.23116 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46949000 1914.3779 10409.2776 6830.5990 78.9445 -67895.3601 -604.1106 0.0000 0.0000 21769.8725 -27496.3993 307.6411 -49266.2718 -27327.4706 308.8952 -233.9479 -205.1708 311334.8819 -8.9239 -8.6626 LDB: ============= START OF LOAD BALANCING ============== 50841 LDB: ============== END OF LOAD BALANCING =============== 50841 LDB: =============== DONE WITH MIGRATION ================ 50841 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50841.4 LDB: Largest compute 754 load 0.043780 is 14.5% of average load 0.301322 LDB: Average compute 0.010269 is 3.4% of average load 0.301322 LDB: TIME 50841.4 LOAD: AVG 0.301322 MAX 0.340349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50841.4 LOAD: AVG 0.301322 MAX 0.340349 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50841.4 LOAD: AVG 0.301322 MAX 0.317786 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50841.4 LDB: =============== DONE WITH MIGRATION ================ 50841.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46949500 447.602 -34.8897 140.96 -34.8897 342.157 348.592 140.96 348.592 534.952 GPRESSURE: 46949500 593.588 87.7645 8.80186 132.474 380.445 342.457 281.17 144.134 465.109 PRESSAVG: 46949500 -55.0329 0.276648 2.84342 0.276648 72.7165 -55.3075 2.84342 -55.3075 8.89628 GPRESSAVG: 46949500 -54.8334 -0.438683 2.72181 -1.79036 73.9155 -55.8717 3.03745 -55.0606 9.48763 TIMING: 46949500 CPU: 50842.2, 0.00858779/step Wall: 50842.2, 0.00858779/step, 7.27696 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46949500 1793.4259 10214.6365 6841.5700 84.6909 -67729.4466 -637.9546 0.0000 0.0000 22000.8259 -27432.2520 310.9048 -49433.0779 -27262.6823 309.1454 441.5704 479.7138 310810.6524 8.8600 9.5233 WRITING COORDINATES TO DCD FILE AT STEP 46950000 WRITING COORDINATES TO RESTART FILE AT STEP 46950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46950000 -273.016 -310.439 109.429 -310.439 291.557 -355.492 109.429 -355.492 -288.318 GPRESSURE: 46950000 -282.704 -369.14 78.8795 -245.819 341.125 -329.186 -12.5511 -329.919 -280.062 PRESSAVG: 46950000 -16.6408 58.1777 28.81 58.1777 17.2079 -18.3366 28.81 -18.3366 22.6665 GPRESSAVG: 46950000 -16.8371 60.6041 30.653 58.1999 16.926 -17.2097 27.8597 -18.0601 23.2799 TIMING: 46950000 CPU: 50846.5, 0.00848821/step Wall: 50846.5, 0.00848821/step, 7.1914 hours remaining, 3851.933594 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: 46950000 1846.7675 10398.6933 6872.9251 86.7841 -68008.8765 -482.6513 0.0000 0.0000 21827.8823 -27458.4755 308.4608 -49286.3578 -27286.3055 308.0388 -89.9255 -73.8806 311880.8540 7.7446 7.7896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46950000 PRESSURE: 46950500 -250.658 254.086 -49.9325 254.086 -218.211 20.7186 -49.9325 20.7186 15.8915 GPRESSURE: 46950500 -250.508 211.261 -159.072 318.255 -211.547 29.8585 -183.191 -25.0904 70.9312 PRESSAVG: 46950500 -31.7771 -1.88699 13.9155 -1.88699 21.9258 -72.5187 13.9155 -72.5187 -11.8561 GPRESSAVG: 46950500 -30.2948 -2.9232 13.3762 0.24285 20.4058 -74.5304 11.4117 -70.8801 -12.6083 TIMING: 46950500 CPU: 50850.8, 0.00856922/step Wall: 50850.8, 0.00856922/step, 7.25884 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46950500 1897.2058 10447.3688 6837.8291 91.8001 -67832.1334 -774.6634 0.0000 0.0000 22078.5158 -27254.0772 312.0027 -49332.5930 -27072.3376 309.9076 -150.9925 -130.3748 311255.0208 -7.2358 -7.4991 LDB: ============= START OF LOAD BALANCING ============== 50854.7 LDB: ============== END OF LOAD BALANCING =============== 50854.7 LDB: =============== DONE WITH MIGRATION ================ 50854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50855 LDB: Largest compute 754 load 0.044606 is 14.9% of average load 0.299231 LDB: Average compute 0.010224 is 3.4% of average load 0.299231 LDB: TIME 50855 LOAD: AVG 0.299231 MAX 0.322158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50855 LOAD: AVG 0.299231 MAX 0.322158 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50855 LOAD: AVG 0.299231 MAX 0.315287 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50855 LDB: =============== DONE WITH MIGRATION ================ 50855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46951000 -704.569 -316.139 -340.261 -316.139 -212.162 -230.731 -340.261 -230.731 -977.941 GPRESSURE: 46951000 -798.281 -214.149 -263.914 -262.87 -110.263 -109.061 -112.426 -154.002 -884.442 PRESSAVG: 46951000 -27.0216 39.2355 -18.3837 39.2355 50.4141 36.2283 -18.3837 36.2283 -3.42286 GPRESSAVG: 46951000 -28.1564 39.461 -17.3648 36.3978 50.1354 34.0945 -16.2233 35.8524 -3.56551 TIMING: 46951000 CPU: 50855, 0.0085262/step Wall: 50855, 0.00852619/step, 7.22121 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46951000 1870.3307 10363.2415 6863.9913 74.4788 -67781.2637 -774.5405 0.0000 0.0000 21997.9215 -27385.8404 310.8637 -49383.7619 -27202.1628 310.3388 -631.5573 -597.6623 310425.2438 6.6566 6.1378 PRESSURE: 46951500 -736.495 -256.682 355.827 -256.682 -360.877 161.57 355.827 161.57 486.501 GPRESSURE: 46951500 -764.902 -222.455 168.808 -212.166 -190.968 104.238 243.191 247.468 412.138 PRESSAVG: 46951500 -2.11108 45.0355 -59.8098 45.0355 12.8576 14.2749 -59.8098 14.2749 29.5087 GPRESSAVG: 46951500 -3.68397 43.9994 -61.5395 46.2567 12.0308 12.0091 -59.9417 13.2525 28.1659 TIMING: 46951500 CPU: 50859.3, 0.00854059/step Wall: 50859.3, 0.00854059/step, 7.23222 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46951500 1912.0914 10306.5479 6864.8813 81.3017 -67795.8228 -665.1438 0.0000 0.0000 21966.9991 -27329.1452 310.4268 -49296.1443 -27154.7310 309.6792 -203.6237 -181.2443 310210.3655 13.4184 12.1709 PRESSURE: 46952000 691.815 213.537 435.433 213.537 -75.8376 -44.621 435.433 -44.621 929.72 GPRESSURE: 46952000 606.832 169.34 316.404 294.394 70.8302 -95.2119 292.958 25.1997 830.954 PRESSAVG: 46952000 -11.3251 74.8227 -1.4354 74.8227 -13.7617 -73.8241 -1.4354 -73.8241 16.7486 GPRESSAVG: 46952000 -10.4948 74.7692 -0.105517 73.9698 -11.963 -74.7911 -1.97749 -74.3468 17.8836 TIMING: 46952000 CPU: 50863.6, 0.0085091/step Wall: 50863.6, 0.0085091/step, 7.20437 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46952000 1876.9597 10388.9730 6853.9279 81.7594 -67725.5386 -556.3206 0.0000 0.0000 21916.1061 -27164.1330 309.7076 -49080.2391 -27004.3533 310.0794 515.2324 502.8719 310636.1108 -2.7794 -1.5247 LDB: ============= START OF LOAD BALANCING ============== 50868.3 LDB: ============== END OF LOAD BALANCING =============== 50868.3 LDB: =============== DONE WITH MIGRATION ================ 50868.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50868.7 LDB: Largest compute 754 load 0.039793 is 13.3% of average load 0.298803 LDB: Average compute 0.010223 is 3.4% of average load 0.298803 LDB: TIME 50868.7 LOAD: AVG 0.298803 MAX 0.327299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50868.7 LOAD: AVG 0.298803 MAX 0.327299 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50868.7 LOAD: AVG 0.298803 MAX 0.315093 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50868.7 LDB: =============== DONE WITH MIGRATION ================ 50868.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46952500 750.434 -79.6847 -220.854 -79.6847 99.1484 -164.316 -220.854 -164.316 -136.262 GPRESSURE: 46952500 680.114 104.994 -448.304 -16.205 159.597 -454.085 -243.273 -55.8364 -51.5243 PRESSAVG: 46952500 58.1782 90.9815 -1.99437 90.9815 -114.802 -61.6013 -1.99437 -61.6013 -15.2944 GPRESSAVG: 46952500 57.7584 90.5151 -3.34966 92.4587 -114.206 -60.1531 -2.62383 -61.4328 -16.5637 TIMING: 46952500 CPU: 50867.8, 0.00855141/step Wall: 50867.8, 0.00855141/step, 7.239 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46952500 1884.1570 10315.8155 6839.6665 77.5173 -67866.4604 -389.5233 0.0000 0.0000 21910.8724 -27227.9550 309.6336 -49138.8274 -27055.8065 310.5854 237.7735 262.7290 311730.0573 -23.9727 -24.3370 PRESSURE: 46953000 -506.738 395.344 -165.349 395.344 -802.816 134.411 -165.349 134.411 323.808 GPRESSURE: 46953000 -518.189 271.54 -247.564 372.978 -674.514 117.404 -0.247707 3.66824 317.351 PRESSAVG: 46953000 50.5073 47.2324 -29.2005 47.2324 -40.8679 -67.2106 -29.2005 -67.2106 3.14689 GPRESSAVG: 46953000 49.5901 50.6147 -29.2864 48.8956 -39.4203 -66.8294 -30.6644 -66.1775 3.94944 TIMING: 46953000 CPU: 50872.1, 0.00848613/step Wall: 50872.1, 0.00848613/step, 7.18257 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46953000 1884.9296 10384.4536 6802.5790 80.4425 -67553.9929 -775.9579 0.0000 0.0000 21934.2001 -27243.3460 309.9633 -49177.5461 -27063.9293 310.4485 -328.5822 -291.7841 311819.9984 4.2621 4.7064 PRESSURE: 46953500 178.978 -93.7084 -150.97 -93.7084 9.11518 294.77 -150.97 294.77 459.141 GPRESSURE: 46953500 143.953 -144.042 23.7693 -174.851 290.099 282.451 -100.125 -6.24862 315.861 PRESSAVG: 46953500 15.9492 90.7096 -31.9706 90.7096 -41.6802 -47.3067 -31.9706 -47.3067 29.1669 GPRESSAVG: 46953500 15.1951 89.1556 -30.2732 92.7652 -39.5811 -47.616 -32.4542 -47.3236 28.8365 TIMING: 46953500 CPU: 50876.3, 0.0085272/step Wall: 50876.3, 0.0085272/step, 7.21614 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46953500 1867.0511 10302.7445 6795.1489 80.1070 -67767.7545 -642.8282 0.0000 0.0000 22016.4232 -27349.1081 311.1252 -49365.5312 -27176.0200 310.0876 215.7447 249.9708 310266.0363 1.1453 1.4835 LDB: ============= START OF LOAD BALANCING ============== 50882 LDB: ============== END OF LOAD BALANCING =============== 50882 LDB: =============== DONE WITH MIGRATION ================ 50882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50882.3 LDB: Largest compute 754 load 0.041643 is 14.0% of average load 0.298239 LDB: Average compute 0.010205 is 3.4% of average load 0.298239 LDB: TIME 50882.3 LOAD: AVG 0.298239 MAX 0.319846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50882.3 LOAD: AVG 0.298239 MAX 0.319846 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50882.3 LOAD: AVG 0.298239 MAX 0.314581 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50882.3 LDB: =============== DONE WITH MIGRATION ================ 50882.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46954000 -217.69 -75.375 -346.994 -75.375 -281.656 161.616 -346.994 161.616 -52.622 GPRESSURE: 46954000 -145.108 -117.633 -308.257 -162.566 -151.348 124.533 -262.526 199.304 -98.1558 PRESSAVG: 46954000 89.8979 97.3867 42.6247 97.3867 -60.6902 20.5623 42.6247 20.5623 9.75485 GPRESSAVG: 46954000 91.3562 97.1374 40.874 96.9839 -59.9106 19.5758 43.658 20.1407 9.80381 TIMING: 46954000 CPU: 50880.6, 0.00853595/step Wall: 50880.6, 0.00853595/step, 7.22236 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46954000 1845.5928 10275.3242 6819.7201 87.0784 -68294.3094 -334.2633 0.0000 0.0000 21865.3045 -27735.5528 308.9897 -49600.8573 -27556.2521 309.0516 -183.9892 -131.5373 310813.8143 12.9875 13.7498 PRESSURE: 46954500 -368.433 150.348 37.5519 150.348 73.5838 79.8319 37.5519 79.8319 -370.926 GPRESSURE: 46954500 -540.866 72.0304 -139.287 261.536 165.571 93.4957 -220.902 7.77297 -283.175 PRESSAVG: 46954500 20.9107 37.073 51.543 37.073 -50.0683 -40.8773 51.543 -40.8773 -45.7317 GPRESSAVG: 46954500 20.7716 37.2703 49.6158 36.3676 -50.3097 -39.3299 54.0435 -39.7658 -44.5056 TIMING: 46954500 CPU: 50884.9, 0.00851842/step Wall: 50884.9, 0.00851842/step, 7.20635 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46954500 1929.5339 10466.3141 6781.4891 90.1053 -67725.0486 -658.4160 0.0000 0.0000 22006.9976 -27109.0246 310.9920 -49116.0222 -26930.8117 309.4536 -221.9250 -219.4899 310957.0257 -24.9631 -24.6813 WRITING COORDINATES TO DCD FILE AT STEP 46955000 WRITING COORDINATES TO RESTART FILE AT STEP 46955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46955000 -87.4861 105.494 90.5226 105.494 270.903 -205.113 90.5226 -205.113 217.916 GPRESSURE: 46955000 57.2288 238.84 241.181 147.504 313.963 -112.981 -36.5682 -245.253 153.019 PRESSAVG: 46955000 -13.0192 35.5231 70.3711 35.5231 -2.71748 -28.2682 70.3711 -28.2682 -9.54612 GPRESSAVG: 46955000 -13.5181 34.8458 69.9866 33.3306 -2.97746 -27.3909 70.8144 -29.4174 -10.8118 TIMING: 46955000 CPU: 50889.1, 0.00854733/step Wall: 50889.1, 0.00854733/step, 7.22962 hours remaining, 3851.933594 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: 46955000 1894.8824 10299.0303 6776.2957 79.4740 -67900.2036 -530.1611 0.0000 0.0000 22021.0834 -27359.5988 311.1910 -49380.6822 -27184.2112 310.6043 133.7776 174.7368 311583.1580 -8.4276 -9.1024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46955000 PRESSURE: 46955500 140.419 -27.7606 215.895 -27.7606 150.055 209.114 215.895 209.114 111.684 GPRESSURE: 46955500 164.335 -34.8721 226.178 137.998 185.113 275.049 215.29 34.6577 95.3029 PRESSAVG: 46955500 71.0294 35.6731 17.3858 35.6731 -19.5219 26.9124 17.3858 26.9124 -2.6941 GPRESSAVG: 46955500 71.8675 34.623 16.902 38.3877 -22.5132 26.4482 17.4869 27.5999 -2.1759 TIMING: 46955500 CPU: 50893.4, 0.0085412/step Wall: 50893.4, 0.0085412/step, 7.22324 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46955500 1858.8893 10419.4430 6786.6743 81.3251 -67955.0777 -427.2153 0.0000 0.0000 21942.7472 -27293.2141 310.0840 -49235.9613 -27129.7326 309.3884 134.0527 148.2501 310793.7981 16.2711 15.7261 LDB: ============= START OF LOAD BALANCING ============== 50895.6 LDB: ============== END OF LOAD BALANCING =============== 50895.6 LDB: =============== DONE WITH MIGRATION ================ 50895.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50896 LDB: Largest compute 2942 load 0.041020 is 13.7% of average load 0.299178 LDB: Average compute 0.010226 is 3.4% of average load 0.299178 LDB: TIME 50896 LOAD: AVG 0.299178 MAX 0.324983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50896 LOAD: AVG 0.299178 MAX 0.324983 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50896 LOAD: AVG 0.299178 MAX 0.315541 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50896 LDB: =============== DONE WITH MIGRATION ================ 50896 Info: useSync: 1 useProxySync: 0 PRESSURE: 46956000 -478.798 343.115 8.03624 343.115 261.399 -193.241 8.03624 -193.241 -188.056 GPRESSURE: 46956000 -392.555 297.535 -61.3168 478.117 257.144 -176.944 -33.4499 -93.4669 -224.031 PRESSAVG: 46956000 5.36068 39.7663 6.22893 39.7663 40.5069 35.5482 6.22893 35.5482 49.9354 GPRESSAVG: 46956000 4.25888 37.9952 6.45741 40.114 42.4776 36.6257 6.95737 34.1889 49.1596 TIMING: 46956000 CPU: 50897.7, 0.0085966/step Wall: 50897.7, 0.0085966/step, 7.2689 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46956000 1863.3347 10226.9668 6826.7921 72.7808 -68005.3548 -512.5314 0.0000 0.0000 21957.9549 -27570.0569 310.2989 -49528.0118 -27406.8209 309.1084 -135.1517 -119.8141 311297.3000 31.9343 31.9654 PRESSURE: 46956500 -701.174 44.2117 133.89 44.2117 -267.887 -82.415 133.89 -82.415 334.851 GPRESSURE: 46956500 -629.79 103.28 126.41 -10.6043 -255.21 -21.6891 -54.2178 84.2896 305.133 PRESSAVG: 46956500 -33.2853 60.9303 -10.4154 60.9303 80.9784 -8.8985 -10.4154 -8.8985 11.1277 GPRESSAVG: 46956500 -32.3271 61.9601 -10.9522 58.7382 80.1264 -9.04784 -13.0276 -8.65103 9.61801 TIMING: 46956500 CPU: 50902, 0.00857184/step Wall: 50902, 0.00857184/step, 7.24678 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46956500 1865.7000 10330.3208 6793.6470 86.2171 -68086.0701 -476.8563 0.0000 0.0000 21827.9182 -27659.1234 308.4613 -49487.0416 -27493.3889 308.1339 -211.4033 -193.2891 310381.2026 19.6070 19.1391 PRESSURE: 46957000 -934.461 -349.11 -154.082 -349.11 -142.383 -167.909 -154.082 -167.909 -415.473 GPRESSURE: 46957000 -801.595 -268.634 -384.23 -225.803 -224.567 -100.575 -115.096 -207.475 -427.591 PRESSAVG: 46957000 -15.2593 33.6089 -17.0918 33.6089 -35.4217 -29.8625 -17.0918 -29.8625 3.51596 GPRESSAVG: 46957000 -13.8156 33.5398 -18.596 33.8627 -36.7401 -31.2872 -18.9493 -29.1786 3.50184 TIMING: 46957000 CPU: 50906.3, 0.00852372/step Wall: 50906.3, 0.00852372/step, 7.20491 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46957000 1850.0613 10320.5341 6851.7639 74.9441 -67540.0350 -815.3498 0.0000 0.0000 21826.8801 -27431.2012 308.4467 -49258.0813 -27255.1110 308.7924 -497.4390 -484.5845 311759.1788 -15.7217 -15.6846 LDB: ============= START OF LOAD BALANCING ============== 50909.3 LDB: ============== END OF LOAD BALANCING =============== 50909.3 LDB: =============== DONE WITH MIGRATION ================ 50909.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50909.7 LDB: Largest compute 130 load 0.038858 is 13.0% of average load 0.299520 LDB: Average compute 0.010241 is 3.4% of average load 0.299520 LDB: TIME 50909.7 LOAD: AVG 0.29952 MAX 0.336529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50909.7 LOAD: AVG 0.29952 MAX 0.336529 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50909.7 LOAD: AVG 0.29952 MAX 0.315677 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50909.7 LDB: =============== DONE WITH MIGRATION ================ 50909.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46957500 58.1247 171.652 314.189 171.652 -737.429 -58.2758 314.189 -58.2758 567.299 GPRESSURE: 46957500 105.027 305.978 180.712 168.695 -716.674 -31.1501 21.9103 64.8861 569.971 PRESSAVG: 46957500 0.608958 9.93728 -10.4655 9.93728 23.1139 -32.6544 -10.4655 -32.6544 11.3642 GPRESSAVG: 46957500 -0.53684 11.1671 -13.5825 10.9878 22.8738 -32.1092 -9.71768 -32.7865 9.27697 TIMING: 46957500 CPU: 50910.5, 0.00853765/step Wall: 50910.5, 0.00853765/step, 7.2155 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46957500 1836.4901 10347.9717 6831.3315 91.8811 -67466.2298 -758.3605 0.0000 0.0000 21997.1954 -27119.7205 310.8535 -49116.9159 -26952.1030 310.2562 -37.3350 -13.8920 311937.4792 11.6957 10.5380 PRESSURE: 46958000 188.286 -127.492 -92.3214 -127.492 84.3603 -244.77 -92.3214 -244.77 104.611 GPRESSURE: 46958000 301.894 -277.088 29.1616 -388.573 157.332 -189.187 -83.1923 80.5688 -82.7738 PRESSAVG: 46958000 58.7399 29.9334 -20.0492 29.9334 -57.1801 -89.7469 -20.0492 -89.7469 -13.1631 GPRESSAVG: 46958000 58.7801 30.9641 -18.5005 29.5424 -57.7025 -90.0302 -18.1071 -88.9363 -11.5406 TIMING: 46958000 CPU: 50914.8, 0.00852952/step Wall: 50914.8, 0.00852952/step, 7.20745 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46958000 1944.7126 10484.6859 6840.9445 94.7263 -67568.9948 -664.7111 0.0000 0.0000 21855.1533 -27013.4832 308.8462 -48868.6365 -26850.4586 311.3937 125.7524 125.4843 311898.9309 -3.8677 -3.4877 PRESSURE: 46958500 146.059 -71.5449 -321.553 -71.5449 -271.17 -60.6174 -321.553 -60.6174 454.556 GPRESSURE: 46958500 101.525 26.8956 -201.204 -202.935 -269.244 -175.586 -273.508 -126.565 539.374 PRESSAVG: 46958500 92.769 34.5115 -28.2177 34.5115 -115.555 -37.7729 -28.2177 -37.7729 7.5574 GPRESSAVG: 46958500 92.2134 34.9797 -25.6585 36.3992 -116.102 -40.2497 -29.5748 -37.4066 7.3073 TIMING: 46958500 CPU: 50919.1, 0.00856439/step Wall: 50919.1, 0.00856439/step, 7.23572 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46958500 1842.3091 10382.8120 6899.0458 88.9578 -67687.2469 -604.2277 0.0000 0.0000 21773.6181 -27304.7319 307.6940 -49078.3499 -27147.2943 310.9453 109.8151 123.8848 311234.9121 -5.0761 -5.5273 LDB: ============= START OF LOAD BALANCING ============== 50923 LDB: ============== END OF LOAD BALANCING =============== 50923 LDB: =============== DONE WITH MIGRATION ================ 50923 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50923.4 LDB: Largest compute 754 load 0.039646 is 13.3% of average load 0.298753 LDB: Average compute 0.010212 is 3.4% of average load 0.298753 LDB: TIME 50923.4 LOAD: AVG 0.298753 MAX 0.330498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50923.4 LOAD: AVG 0.298753 MAX 0.330498 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50923.4 LOAD: AVG 0.298753 MAX 0.314896 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50923.4 LDB: =============== DONE WITH MIGRATION ================ 50923.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46959000 -61.334 164.556 -247.855 164.556 -193.262 317.988 -247.855 317.988 -149.661 GPRESSURE: 46959000 44.2785 247.84 -339.209 145.188 -272.855 301.67 -246.832 348.858 -126.759 PRESSAVG: 46959000 61.0478 18.8534 -1.94777 18.8534 -92.9943 -101.818 -1.94777 -101.818 -10.9134 GPRESSAVG: 46959000 59.7829 17.4677 -4.31567 19.3497 -93.2419 -101.141 0.151933 -103.266 -10.5321 TIMING: 46959000 CPU: 50923.4, 0.00861126/step Wall: 50923.4, 0.00861126/step, 7.27413 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46959000 1895.1033 10288.2556 6863.3442 73.7710 -67814.8374 -674.8104 0.0000 0.0000 21856.7764 -27512.3973 308.8691 -49369.1737 -27341.0322 308.4731 -134.7522 -118.4452 310143.7638 -14.2866 -14.6637 PRESSURE: 46959500 211.475 -71.4635 238.45 -71.4635 -157.243 24.04 238.45 24.04 19.4672 GPRESSURE: 46959500 124.631 1.50077 201.412 134.768 7.1578 11.7566 94.936 116.574 -2.84768 PRESSAVG: 46959500 -2.92536 80.8331 -8.98959 80.8331 7.56033 -22.3271 -8.98959 -22.3271 -17.7572 GPRESSAVG: 46959500 -4.99024 83.2929 -10.809 81.2376 6.02221 -20.3721 -10.3904 -22.7886 -18.2759 TIMING: 46959500 CPU: 50927.6, 0.00852947/step Wall: 50927.6, 0.00852947/step, 7.20385 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46959500 1887.6376 10401.1057 6878.5780 75.3217 -67742.5159 -621.8161 0.0000 0.0000 21769.1503 -27352.5388 307.6309 -49121.6891 -27191.9076 309.3464 24.5664 42.9802 309697.1287 -4.3741 -5.7480 WRITING COORDINATES TO DCD FILE AT STEP 46960000 WRITING COORDINATES TO RESTART FILE AT STEP 46960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46960000 -0.799608 -313.478 -172.237 -313.478 463.981 17.3509 -172.237 17.3509 -33.2441 GPRESSURE: 46960000 8.34784 -97.7503 -343.242 -269.271 474.972 101.893 -41.168 124.705 21.485 PRESSAVG: 46960000 -52.5592 6.26275 -1.70109 6.26275 69.5493 2.37733 -1.70109 2.37733 4.70588 GPRESSAVG: 46960000 -52.4537 5.04338 -3.10524 2.98779 67.2638 1.23241 -3.9143 1.41792 7.69854 TIMING: 46960000 CPU: 50931.9, 0.0085331/step Wall: 50931.9, 0.0085331/step, 7.20573 hours remaining, 3851.933594 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: 46960000 1852.0331 10201.7754 6898.1382 78.3750 -67821.0380 -547.1816 0.0000 0.0000 21990.8057 -27347.0923 310.7632 -49337.8980 -27186.7575 310.0358 143.3126 168.2682 310284.3580 7.2320 7.5029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46960000 LDB: ============= START OF LOAD BALANCING ============== 50936.8 LDB: ============== END OF LOAD BALANCING =============== 50936.8 LDB: =============== DONE WITH MIGRATION ================ 50936.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50937.2 LDB: Largest compute 143 load 0.043240 is 14.5% of average load 0.298528 LDB: Average compute 0.010232 is 3.4% of average load 0.298528 LDB: TIME 50937.2 LOAD: AVG 0.298528 MAX 0.327109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50937.2 LOAD: AVG 0.298528 MAX 0.327109 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50937.2 LOAD: AVG 0.298528 MAX 0.314812 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50937.2 LDB: =============== DONE WITH MIGRATION ================ 50937.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46960500 -110.624 -141.585 -253.422 -141.585 47.2976 -284.438 -253.422 -284.438 -240.636 GPRESSURE: 46960500 -1.11663 -150.152 -261.784 -16.8125 77.5747 -262.896 -240.449 -330.721 -307.869 PRESSAVG: 46960500 -66.0041 39.2629 62.1932 39.2629 62.6982 11.1017 62.1932 11.1017 -19.8586 GPRESSAVG: 46960500 -64.8964 38.5667 64.6282 39.3713 62.1313 12.4314 62.0151 12.4176 -19.8215 TIMING: 46960500 CPU: 50936.3, 0.00884013/step Wall: 50936.3, 0.00884013/step, 7.46377 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46960500 1890.9058 10276.5045 6884.8325 77.9528 -67680.1380 -638.0299 0.0000 0.0000 21894.8647 -27293.1077 309.4074 -49187.9724 -27124.8491 309.6477 -101.3209 -77.1370 311252.8437 -7.7215 -7.5289 PRESSURE: 46961000 -55.8566 565.315 41.9524 565.315 110.579 1.04025 41.9524 1.04025 -430.82 GPRESSURE: 46961000 -159.885 366.756 101.825 342.275 205.01 1.12942 2.81584 -167.865 -352.849 PRESSAVG: 46961000 13.9382 84.3667 83.7618 84.3667 -16.5859 55.5688 83.7618 55.5688 -7.34362 GPRESSAVG: 46961000 15.0016 83.4689 83.5161 82.497 -17.3472 56.6929 84.1527 53.8289 -8.83769 TIMING: 46961000 CPU: 50940.6, 0.00853225/step Wall: 50940.6, 0.00853225/step, 7.20264 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46961000 1910.7376 10377.2021 6891.4419 94.1600 -67819.0830 -508.1326 0.0000 0.0000 22046.9176 -27006.7564 311.5561 -49053.6740 -26838.6344 310.5985 -125.3656 -102.5748 310961.6655 -3.3304 -3.7277 PRESSURE: 46961500 427.739 45.3797 26.4997 45.3797 -454.048 479.57 26.4997 479.57 456.174 GPRESSURE: 46961500 406.783 35.4688 93.5104 -27.3366 -407.528 556.415 -15.8204 416.754 410.514 PRESSAVG: 46961500 -0.579612 75.9746 66.6802 75.9746 11.0443 -5.77309 66.6802 -5.77309 11.1975 GPRESSAVG: 46961500 -0.425138 76.5126 66.5084 75.3663 11.1941 -7.88178 65.8943 -6.71479 12.5811 TIMING: 46961500 CPU: 50944.8, 0.0085092/step Wall: 50944.8, 0.0085092/step, 7.182 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46961500 1869.0449 10472.3873 6870.1936 89.4627 -67816.9083 -464.3488 0.0000 0.0000 21951.2135 -27028.9551 310.2037 -48980.1686 -26856.8752 311.2059 143.2885 136.5898 312093.6575 7.2207 7.7833 LDB: ============= START OF LOAD BALANCING ============== 50950.5 LDB: ============== END OF LOAD BALANCING =============== 50950.5 LDB: =============== DONE WITH MIGRATION ================ 50950.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50950.9 LDB: Largest compute 754 load 0.039809 is 13.4% of average load 0.297866 LDB: Average compute 0.010232 is 3.4% of average load 0.297866 LDB: TIME 50950.9 LOAD: AVG 0.297866 MAX 0.322588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50950.9 LOAD: AVG 0.297866 MAX 0.322588 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50950.9 LOAD: AVG 0.297866 MAX 0.313664 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50950.9 LDB: =============== DONE WITH MIGRATION ================ 50950.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46962000 -586.489 18.4008 -45.9496 18.4008 223.914 364.419 -45.9496 364.419 -136.546 GPRESSURE: 46962000 -582.204 140.068 -131.569 -124.434 190.018 313.446 -85.9659 442.379 -87.767 PRESSAVG: 46962000 54.2048 50.4091 11.9993 50.4091 -66.4204 26.2312 11.9993 26.2312 9.26778 GPRESSAVG: 46962000 53.6082 48.6189 12.1681 51.9756 -67.0905 27.758 12.69 24.9604 9.94585 TIMING: 46962000 CPU: 50949.1, 0.00859571/step Wall: 50949.1, 0.00859571/step, 7.25383 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46962000 1885.2184 10396.0728 6851.6596 86.0583 -67715.1451 -642.7851 0.0000 0.0000 21863.8369 -27275.0842 308.9689 -49138.9211 -27100.3416 311.7392 -166.3736 -159.9844 311035.4211 -0.9826 -1.1788 PRESSURE: 46962500 -511.811 -166.457 -135.992 -166.457 298.553 -206.764 -135.992 -206.764 253.192 GPRESSURE: 46962500 -281.459 -102.217 -76.5774 -164.831 202.222 -252.242 -14.226 -11.7629 192.25 PRESSAVG: 46962500 -20.3801 26.9269 30.0248 26.9269 -18.1985 -16.2541 30.0248 -16.2541 -15.5862 GPRESSAVG: 46962500 -19.7084 26.2349 30.7802 25.9201 -16.9698 -18.3039 28.2959 -13.9733 -16.078 TIMING: 46962500 CPU: 50953.4, 0.00856046/step Wall: 50953.4, 0.00856046/step, 7.22288 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46962500 1868.1782 10380.9210 6833.5537 79.7962 -68040.9906 -480.8695 0.0000 0.0000 21889.4996 -27469.9114 309.3316 -49359.4110 -27304.1477 309.4257 13.3114 37.6710 311933.5713 -18.0549 -17.5854 PRESSURE: 46963000 49.1294 54.0556 -282.432 54.0556 -186.849 -71.1838 -282.432 -71.1838 -334.905 GPRESSURE: 46963000 64.7152 165.706 -418.61 -13.5328 -109.504 0.609637 -131.05 -289.069 -364.039 PRESSAVG: 46963000 -15.5889 36.2348 17.8845 36.2348 -16.7534 -27.3604 17.8845 -27.3604 -11.8649 GPRESSAVG: 46963000 -14.8537 35.3881 18.5413 35.6462 -18.0093 -28.3126 18.8228 -27.2471 -11.9451 TIMING: 46963000 CPU: 50957.7, 0.00856977/step Wall: 50957.7, 0.00856977/step, 7.22955 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46963000 1855.4753 10300.2602 6878.2476 84.8397 -67698.9460 -784.2801 0.0000 0.0000 21755.9424 -27608.4608 307.4442 -49364.4032 -27438.7221 308.3609 -157.5415 -136.2760 310423.0515 -14.7357 -14.9360 PRESSURE: 46963500 82.847 182.468 -16.1434 182.468 235.008 -107.772 -16.1434 -107.772 -52.3554 GPRESSURE: 46963500 94.4345 113.158 -145.363 1.23978 281.259 -12.373 -65.3212 -42.0921 -51.4595 PRESSAVG: 46963500 6.89017 39.5736 -24.2218 39.5736 -25.8783 27.1746 -24.2218 27.1746 7.03085 GPRESSAVG: 46963500 6.67548 39.259 -24.0027 39.473 -27.8741 24.8021 -24.5685 25.947 7.50356 TIMING: 46963500 CPU: 50962, 0.00858347/step Wall: 50962, 0.00858347/step, 7.23992 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46963500 1822.3751 10342.5119 6859.1668 99.3692 -67740.6300 -587.3671 0.0000 0.0000 21795.1051 -27409.4689 307.9976 -49204.5740 -27231.0624 308.6773 88.5000 108.0781 310796.8611 -3.9858 -4.5650 LDB: ============= START OF LOAD BALANCING ============== 50964.2 LDB: ============== END OF LOAD BALANCING =============== 50964.2 LDB: =============== DONE WITH MIGRATION ================ 50964.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50964.6 LDB: Largest compute 754 load 0.039773 is 13.3% of average load 0.299671 LDB: Average compute 0.010217 is 3.4% of average load 0.299671 LDB: TIME 50964.6 LOAD: AVG 0.299671 MAX 0.336619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50964.6 LOAD: AVG 0.299671 MAX 0.336619 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50964.6 LOAD: AVG 0.299671 MAX 0.315846 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50964.6 LDB: =============== DONE WITH MIGRATION ================ 50964.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46964000 151.289 -105.618 303.512 -105.618 60.4618 -224.357 303.512 -224.357 648.156 GPRESSURE: 46964000 116.038 -49.007 251.155 -105.457 63.5576 -30.6326 153.773 -50.4325 730.548 PRESSAVG: 46964000 0.648264 46.5122 3.4921 46.5122 88.5093 32.6376 3.4921 32.6376 -4.40767 GPRESSAVG: 46964000 1.45082 47.2937 3.01006 45.3375 89.2321 33.9096 5.76361 32.7462 -4.41575 TIMING: 46964000 CPU: 50966.3, 0.00858906/step Wall: 50966.3, 0.00858906/step, 7.24344 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46964000 1823.5209 10246.7876 6888.5996 81.4477 -67921.7439 -535.1401 0.0000 0.0000 22105.7567 -27310.7715 312.3876 -49416.5283 -27131.5319 309.9111 286.6354 303.3814 310136.0825 28.2500 28.7557 PRESSURE: 46964500 -179.528 135.144 -75.7191 135.144 -346.568 -73.9642 -75.7191 -73.9642 -65.2051 GPRESSURE: 46964500 -320.749 194.138 -116.615 -164.206 -245.943 20.6866 26.4894 41.7766 6.01045 PRESSAVG: 46964500 71.1384 37.4148 -11.365 37.4148 -21.0071 41.044 -11.365 41.044 -2.77519 GPRESSAVG: 46964500 69.4525 37.8305 -12.1084 37.3483 -19.328 42.9501 -11.7164 41.4885 -1.5583 TIMING: 46964500 CPU: 50970.6, 0.00851465/step Wall: 50970.6, 0.00851465/step, 7.17951 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46964500 1875.6626 10350.4591 6895.9781 76.5217 -67659.9258 -734.8840 0.0000 0.0000 21921.3485 -27274.8398 309.7816 -49196.1884 -27104.3451 310.1836 -197.1004 -186.8940 311552.4617 15.7854 16.1887 PRESSURE: 46965000 -655.289 86.9874 -144.786 86.9874 34.1493 -74.23 -144.786 -74.23 -443.73 GPRESSURE: 46965000 -637.732 75.7406 -149.659 77.3577 100.973 76.4233 -271.826 -241.941 -425.063 PRESSAVG: 46965000 -33.7507 45.1575 -20.5936 45.1575 17.0321 11.5422 -20.5936 11.5422 -5.45132 GPRESSAVG: 46965000 -33.1829 45.0053 -19.2644 45.1795 16.4452 10.5852 -22.5092 12.2704 -4.76272 TIMING: 46965000 CPU: 50974.8, 0.00858445/step Wall: 50974.8, 0.00858445/step, 7.23717 hours remaining, 3851.933594 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: 46965000 1925.5843 10424.0495 6852.0756 81.8172 -67794.2372 -573.6202 0.0000 0.0000 21655.7376 -27428.5932 306.0282 -49084.3307 -27274.7381 309.8603 -354.9568 -320.6075 310661.6733 -7.3900 -7.1668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46965000 WRITING COORDINATES TO DCD FILE AT STEP 46965000 WRITING COORDINATES TO RESTART FILE AT STEP 46965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46965000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 50978 LDB: ============== END OF LOAD BALANCING =============== 50978 LDB: =============== DONE WITH MIGRATION ================ 50978 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50978.3 LDB: Largest compute 952 load 0.040803 is 13.6% of average load 0.299281 LDB: Average compute 0.010247 is 3.4% of average load 0.299281 LDB: TIME 50978.3 LOAD: AVG 0.299281 MAX 0.322615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50978.3 LOAD: AVG 0.299281 MAX 0.322615 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50978.3 LOAD: AVG 0.299281 MAX 0.314852 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50978.3 LDB: =============== DONE WITH MIGRATION ================ 50978.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46965500 210.387 35.6087 -190.99 35.6087 248.977 137.831 -190.99 137.831 -1072.1 GPRESSURE: 46965500 275.577 -106.281 16.0896 26.9732 200.697 253.934 -117.324 54.4202 -952.887 PRESSAVG: 46965500 -89.5978 17.9877 -28.227 17.9877 66.0823 38.1272 -28.227 38.1272 -8.2862 GPRESSAVG: 46965500 -87.8466 18.4574 -26.6531 16.2178 64.1865 38.9561 -27.9694 36.994 -7.67259 TIMING: 46965500 CPU: 50979.2, 0.00864596/step Wall: 50979.2, 0.00864596/step, 7.28782 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46965500 1837.0759 10450.0554 6830.9501 98.0191 -67769.4567 -674.8961 0.0000 0.0000 21915.2835 -27312.9689 309.6959 -49228.2523 -27143.3688 309.9675 -204.2439 -158.8710 310771.8884 -10.6006 -10.4442 PRESSURE: 46966000 90.585 320.819 -159.557 320.819 164.36 -141.995 -159.557 -141.995 115.902 GPRESSURE: 46966000 98.6223 355.422 -115.622 237.772 124.77 -116.472 -177.59 -64.1987 140.708 PRESSAVG: 46966000 53.3568 1.85986 0.361909 1.85986 0.488648 42.5533 0.361909 42.5533 -25.4274 GPRESSAVG: 46966000 54.0165 1.90532 -0.251257 1.17506 1.38145 43.9596 0.979252 42.9724 -25.804 TIMING: 46966000 CPU: 50983.4, 0.0085081/step Wall: 50983.4, 0.0085081/step, 7.17044 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46966000 1844.1790 10344.6543 6817.7829 82.0971 -67759.5378 -620.4095 0.0000 0.0000 22106.4028 -27184.8313 312.3967 -49291.2341 -27016.5193 310.2372 123.6155 121.3665 311335.6182 9.4727 9.8647 PRESSURE: 46966500 -526.986 240.26 713.594 240.26 -586.858 -208.243 713.594 -208.243 -326.957 GPRESSURE: 46966500 -542.995 59.2886 659.928 282.303 -636.922 -173.455 528.637 -499.528 -293.805 PRESSAVG: 46966500 -22.9679 20.3059 -39.8071 20.3059 -12.6842 -22.9672 -39.8071 -22.9672 10.3645 GPRESSAVG: 46966500 -23.6042 18.8455 -40.6121 21.011 -13.0547 -23.6519 -38.49 -22.1594 9.92416 TIMING: 46966500 CPU: 50987.7, 0.00849037/step Wall: 50987.7, 0.00849037/step, 7.15432 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46966500 1880.7941 10389.8249 6874.4714 93.0992 -67677.8855 -591.0020 0.0000 0.0000 22006.6227 -27024.0751 310.9867 -49030.6979 -26858.1720 311.9424 -480.2673 -491.2405 311827.0422 -8.4292 -8.9116 LDB: ============= START OF LOAD BALANCING ============== 50991.6 LDB: ============== END OF LOAD BALANCING =============== 50991.6 LDB: =============== DONE WITH MIGRATION ================ 50991.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50991.9 LDB: Largest compute 143 load 0.040937 is 13.7% of average load 0.298330 LDB: Average compute 0.010217 is 3.4% of average load 0.298330 LDB: TIME 50992 LOAD: AVG 0.29833 MAX 0.324977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 50992 LOAD: AVG 0.29833 MAX 0.324977 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 50992 LOAD: AVG 0.29833 MAX 0.31452 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 50992 LDB: =============== DONE WITH MIGRATION ================ 50992 Info: useSync: 1 useProxySync: 0 PRESSURE: 46967000 -30.4728 140.279 254.763 140.279 -304.011 27.6637 254.763 27.6637 -504.637 GPRESSURE: 46967000 -51.9095 128.563 144.942 57.9482 -251.247 52.472 300.617 99.6621 -521.878 PRESSAVG: 46967000 -8.20682 71.2513 1.34295 71.2513 15.082 -15.1207 1.34295 -15.1207 7.28557 GPRESSAVG: 46967000 -7.49201 70.2099 3.8977 73.1267 14.4457 -13.7442 1.18339 -14.7878 4.14073 TIMING: 46967000 CPU: 50991.9, 0.00854522/step Wall: 50991.9, 0.00854522/step, 7.19935 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46967000 1893.0557 10384.9739 6849.9640 85.6935 -67504.5587 -684.2715 0.0000 0.0000 22091.1204 -26884.0227 312.1808 -48975.1431 -26704.4698 311.6924 -279.7067 -275.0114 310588.3589 4.7202 3.6981 PRESSURE: 46967500 355.294 337.187 -81.6386 337.187 -24.9538 482.586 -81.6386 482.586 -1.74651 GPRESSURE: 46967500 324.6 223.481 -102.455 305.628 47.8401 153.853 38.098 407.582 -41.8416 PRESSAVG: 46967500 -24.065 120.21 -26.358 120.21 14.8351 -38.088 -26.358 -38.088 15.4434 GPRESSAVG: 46967500 -26.1704 120.617 -29.2676 119.277 12.5078 -39.1994 -24.7992 -38.2275 17.7251 TIMING: 46967500 CPU: 50996.2, 0.00852661/step Wall: 50996.2, 0.00852661/step, 7.18248 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46967500 1880.4843 10310.1477 6836.4238 92.5103 -67636.4330 -728.1948 0.0000 0.0000 22108.6850 -27136.3767 312.4290 -49245.0617 -26965.1512 311.6964 109.5312 110.1995 310045.1423 2.0712 1.3542 PRESSURE: 46968000 -89.4977 133.004 -508.642 133.004 -251.346 -219.85 -508.642 -219.85 -77.5223 GPRESSURE: 46968000 -81.9685 109.828 -360.247 83.6193 -204.658 -329.126 -586.08 -89.7172 -110.684 PRESSAVG: 46968000 10.8987 57.0902 -40.1103 57.0902 -27.4947 36.7596 -40.1103 36.7596 10.6051 GPRESSAVG: 46968000 11.5498 57.147 -39.0494 58.8256 -26.0953 39.7641 -39.8962 36.1305 9.11155 TIMING: 46968000 CPU: 51000.5, 0.00852625/step Wall: 51000.5, 0.00852625/step, 7.181 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46968000 1901.6378 10450.1166 6819.0437 84.0666 -67665.3815 -580.3937 0.0000 0.0000 22036.1433 -26954.7671 311.4039 -48990.9104 -26776.1056 309.4913 -139.4553 -132.4369 311663.8354 -1.9970 -1.8113 LDB: ============= START OF LOAD BALANCING ============== 51005.2 LDB: ============== END OF LOAD BALANCING =============== 51005.2 LDB: =============== DONE WITH MIGRATION ================ 51005.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51005.6 LDB: Largest compute 952 load 0.040152 is 13.4% of average load 0.298827 LDB: Average compute 0.010235 is 3.4% of average load 0.298827 LDB: TIME 51005.6 LOAD: AVG 0.298827 MAX 0.326267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51005.6 LOAD: AVG 0.298827 MAX 0.326267 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51005.6 LOAD: AVG 0.298827 MAX 0.314943 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51005.6 LDB: =============== DONE WITH MIGRATION ================ 51005.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46968500 -33.1992 -133.383 -69.9481 -133.383 -181.5 123.796 -69.9481 123.796 -13.3116 GPRESSURE: 46968500 180.9 -136.568 -16.5985 -23.1808 -263.907 113.167 82.9874 0.248803 -6.61344 PRESSAVG: 46968500 29.0319 31.0324 -33.841 31.0324 -15.6699 10.4977 -33.841 10.4977 -11.2861 GPRESSAVG: 46968500 26.5798 31.2087 -34.7833 31.1055 -16.4564 9.54374 -33.6089 9.97831 -12.2469 TIMING: 46968500 CPU: 51004.7, 0.00853064/step Wall: 51004.7, 0.00853064/step, 7.18351 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46968500 1865.6369 10421.4117 6793.3283 87.2219 -67324.7722 -935.7327 0.0000 0.0000 21999.5838 -27093.3223 310.8872 -49092.9061 -26922.2498 310.9487 -76.0037 -29.8733 312079.3271 0.6920 -0.7079 PRESSURE: 46969000 -267.745 65.1828 214.75 65.1828 308.356 -92.731 214.75 -92.731 805.785 GPRESSURE: 46969000 -172.569 46.8507 92.1464 36.3714 252.701 -63.0623 63.633 8.01802 787.13 PRESSAVG: 46969000 64.9163 67.4223 13.1299 67.4223 -33.7817 23.1097 13.1299 23.1097 27.1374 GPRESSAVG: 46969000 65.046 66.8679 13.9583 69.4068 -33.4424 22.7601 13.3207 19.8993 25.5737 TIMING: 46969000 CPU: 51009, 0.0085792/step Wall: 51009, 0.0085792/step, 7.22321 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46969000 1855.1984 10401.3232 6868.8648 82.5133 -67645.8067 -482.0139 0.0000 0.0000 22006.3516 -26913.5691 310.9829 -48919.9208 -26735.2544 311.1476 282.1317 289.0874 311700.2051 19.4240 19.0591 PRESSURE: 46969500 -529.708 510.246 475.023 510.246 -8.54888 20.6813 475.023 20.6813 -390.557 GPRESSURE: 46969500 -560.361 570.564 461.899 398.028 -46.4254 68.5574 334.485 63.1505 -267.153 PRESSAVG: 46969500 9.24104 43.2157 49.3133 43.2157 35.2552 17.9178 49.3133 17.9178 24.4444 GPRESSAVG: 46969500 8.58169 43.9085 48.7351 40.5014 34.4436 19.8747 49.8289 19.2855 25.7067 TIMING: 46969500 CPU: 51013.2, 0.00844982/step Wall: 51013.2, 0.00844982/step, 7.1131 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46969500 1866.1135 10416.5500 6832.3196 83.6852 -67449.4686 -770.8871 0.0000 0.0000 21869.6460 -27152.0415 309.0510 -49021.6875 -26987.3304 310.2982 -309.6044 -291.3131 311178.4200 22.9802 22.9107 LDB: ============= START OF LOAD BALANCING ============== 51018.9 LDB: ============== END OF LOAD BALANCING =============== 51018.9 LDB: =============== DONE WITH MIGRATION ================ 51018.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51019.3 LDB: Largest compute 2874 load 0.041071 is 13.7% of average load 0.299853 LDB: Average compute 0.010214 is 3.4% of average load 0.299853 LDB: TIME 51019.3 LOAD: AVG 0.299853 MAX 0.323256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51019.3 LOAD: AVG 0.299853 MAX 0.323256 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51019.3 LOAD: AVG 0.299853 MAX 0.316013 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51019.3 LDB: =============== DONE WITH MIGRATION ================ 51019.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46970000 WRITING COORDINATES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46970000 8.83254 -261.36 253.861 -261.36 132.752 -291.234 253.861 -291.234 577.799 GPRESSURE: 46970000 24.1037 -241.816 204.212 -217.717 363.538 -161.952 206.213 -274.02 426.752 PRESSAVG: 46970000 34.8952 24.429 36.3694 24.429 -54.8169 -40.8004 36.3694 -40.8004 -3.35169 GPRESSAVG: 46970000 35.353 22.846 38.5825 26.2996 -52.9536 -40.4008 36.4359 -42.6922 -1.68731 TIMING: 46970000 CPU: 51017.6, 0.00862266/step Wall: 51017.6, 0.00862266/step, 7.25741 hours remaining, 3851.933594 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: 46970000 1846.0625 10550.2754 6859.9229 82.9691 -67757.1360 -525.6089 0.0000 0.0000 21851.7967 -27091.7182 308.7988 -48943.5149 -26919.7132 310.2421 239.7946 271.4646 310727.9775 -7.7578 -6.4293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46970000 PRESSURE: 46970500 -33.9334 211.726 98.6635 211.726 73.4004 -154.251 98.6635 -154.251 69.6833 GPRESSURE: 46970500 -53.0517 -37.7471 171.996 217.428 83.2286 -87.2714 9.98589 49.149 132.954 PRESSAVG: 46970500 -20.7922 37.3868 15.523 37.3868 1.00826 21.4893 15.523 21.4893 -1.72119 GPRESSAVG: 46970500 -20.8554 37.9093 17.0982 38.7372 1.36502 20.1135 15.1732 23.8255 -2.02338 TIMING: 46970500 CPU: 51021.9, 0.0086299/step Wall: 51021.9, 0.0086299/step, 7.2623 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46970500 1870.3407 10413.2321 6829.1662 82.4363 -67370.2007 -628.2287 0.0000 0.0000 22059.2847 -26743.9694 311.7309 -48803.2541 -26570.9316 311.3822 36.3834 54.3770 312138.8829 -7.1684 -7.1712 PRESSURE: 46971000 466.786 179.003 268.799 179.003 47.3279 99.2102 268.799 99.2102 -136.099 GPRESSURE: 46971000 398.716 69.2069 439.111 90.9497 0.233877 227.815 107.635 193.795 19.1334 PRESSAVG: 46971000 65.1783 101.319 24.7875 101.319 -42.6564 35.4543 24.7875 35.4543 -1.5941 GPRESSAVG: 46971000 64.294 101.074 23.6837 99.1585 -43.4098 36.4755 25.6424 33.9894 -0.421052 TIMING: 46971000 CPU: 51026.1, 0.00855094/step Wall: 51026.1, 0.00855094/step, 7.19466 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46971000 1928.1960 10390.9816 6850.0957 85.7151 -67408.2838 -700.9733 0.0000 0.0000 22079.0687 -26775.2000 312.0105 -48854.2687 -26593.9346 312.5412 126.0049 139.3611 311539.5899 6.9759 6.8211 PRESSURE: 46971500 227.845 46.4615 -185.715 46.4615 -76.7042 -753.342 -185.715 -753.342 -266.205 GPRESSURE: 46971500 273.883 242.331 -174.839 46.4301 -95.52 -638.263 -184.342 -665.629 -261.477 PRESSAVG: 46971500 70.4138 107.571 8.94267 107.571 -64.024 -16.0147 8.94267 -16.0147 10.2704 GPRESSAVG: 46971500 73.8717 110.534 8.22043 107.181 -63.9115 -16.639 7.66995 -15.4224 10.1422 TIMING: 46971500 CPU: 51030.4, 0.00857211/step Wall: 51030.4, 0.00857211/step, 7.21128 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46971500 1840.2011 10445.1964 6885.2953 77.9726 -67560.3179 -494.2731 0.0000 0.0000 22002.4041 -26803.5215 310.9271 -48805.9256 -26628.0088 312.3732 -38.3550 -27.7047 311212.2005 5.5534 6.7008 LDB: ============= START OF LOAD BALANCING ============== 51032.7 LDB: ============== END OF LOAD BALANCING =============== 51032.7 LDB: =============== DONE WITH MIGRATION ================ 51032.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51033 LDB: Largest compute 128 load 0.040288 is 13.6% of average load 0.296419 LDB: Average compute 0.010200 is 3.4% of average load 0.296419 LDB: TIME 51033 LOAD: AVG 0.296419 MAX 0.318575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51033 LOAD: AVG 0.296419 MAX 0.318575 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51033 LOAD: AVG 0.296419 MAX 0.310991 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51033 LDB: =============== DONE WITH MIGRATION ================ 51033 Info: useSync: 1 useProxySync: 0 PRESSURE: 46972000 195.116 164.439 -177.346 164.439 217.1 -125.198 -177.346 -125.198 -526.057 GPRESSURE: 46972000 115.356 -40.957 -185.654 78.4548 241.945 -126.591 -30.6141 335.702 -484.237 PRESSAVG: 46972000 -18.6158 70.3147 30.7431 70.3147 -35.6965 30.0516 30.7431 30.0516 5.54463 GPRESSAVG: 46972000 -19.0054 70.2557 31.1597 70.6812 -34.2235 29.8424 30.6995 30.3504 5.8001 TIMING: 46972000 CPU: 51034.7, 0.00852388/step Wall: 51034.7, 0.00852388/step, 7.16953 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46972000 1870.8161 10484.7230 6882.4701 76.8153 -67854.0508 -478.8907 0.0000 0.0000 22000.2897 -27017.8273 310.8972 -49018.1170 -26846.6139 311.8728 -37.9472 -42.3118 310874.2310 -16.2559 -15.8096 PRESSURE: 46972500 -41.1808 380.332 302.778 380.332 -61.4821 43.6272 302.778 43.6272 398.365 GPRESSURE: 46972500 -10.3196 183.269 350.194 334.043 34.759 70.9085 345.56 61.2017 262.269 PRESSAVG: 46972500 11.4962 -22.3882 -4.6968 -22.3882 43.5346 -21.1768 -4.6968 -21.1768 -12.7794 GPRESSAVG: 46972500 11.956 -20.9097 -5.51589 -22.7307 43.1664 -19.7099 -4.01289 -21.8527 -13.8322 TIMING: 46972500 CPU: 51039, 0.00851876/step Wall: 51039, 0.00851876/step, 7.16404 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46972500 1848.3282 10326.2973 6909.0659 83.1058 -67585.1569 -617.2318 0.0000 0.0000 21970.3294 -27065.2621 310.4738 -49035.5915 -26895.3003 311.0404 98.5673 95.5696 311254.0487 14.0838 13.7634 PRESSURE: 46973000 247.99 99.4465 -107.687 99.4465 -20.7043 136.079 -107.687 136.079 357.107 GPRESSURE: 46973000 119.198 45.5954 -20.8034 230.972 179.474 166.131 128.056 197.41 278.297 PRESSAVG: 46973000 -70.5027 47.1861 -13.4208 47.1861 27.3384 28.1906 -13.4208 28.1906 -13.2817 GPRESSAVG: 46973000 -72.7706 45.4984 -13.7357 47.5827 28.4949 28.8464 -11.8329 28.5279 -11.929 TIMING: 46973000 CPU: 51043.2, 0.00853665/step Wall: 51043.2, 0.00853665/step, 7.1779 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46973000 1902.4236 10400.7421 6823.9485 82.1241 -67625.7225 -382.6893 0.0000 0.0000 22123.1435 -26676.0300 312.6333 -48799.1735 -26503.2049 311.8504 194.7977 192.3229 311813.9578 -18.8154 -18.7349 LDB: ============= START OF LOAD BALANCING ============== 51046.3 LDB: ============== END OF LOAD BALANCING =============== 51046.3 LDB: =============== DONE WITH MIGRATION ================ 51046.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51046.7 LDB: Largest compute 952 load 0.043262 is 14.6% of average load 0.296783 LDB: Average compute 0.010151 is 3.4% of average load 0.296783 LDB: TIME 51046.7 LOAD: AVG 0.296783 MAX 0.324897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51046.7 LOAD: AVG 0.296783 MAX 0.324897 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51046.7 LOAD: AVG 0.296783 MAX 0.312512 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51046.7 LDB: =============== DONE WITH MIGRATION ================ 51046.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46973500 -98.9721 -224.618 -114.678 -224.618 232.615 440.556 -114.678 440.556 -71.1162 GPRESSURE: 46973500 139.251 -256.08 -324.579 -41.6708 233.743 467.016 81.2027 358.244 -255.106 PRESSAVG: 46973500 -33.3409 10.793 -24.6882 10.793 5.68402 -42.4494 -24.6882 -42.4494 -4.89944 GPRESSAVG: 46973500 -32.8979 8.82912 -22.6205 9.53317 4.79788 -44.5962 -26.6722 -42.5088 -6.42606 TIMING: 46973500 CPU: 51047.5, 0.00852211/step Wall: 51047.5, 0.00852211/step, 7.16449 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46973500 1902.8573 10262.0630 6865.8296 84.9513 -67755.4654 -542.8658 0.0000 0.0000 22172.6831 -27009.9467 313.3334 -49182.6298 -26841.1726 312.2845 20.8422 39.2961 312515.2770 -10.8521 -11.5087 PRESSURE: 46974000 96.5941 -108.013 81.864 -108.013 116.847 274.569 81.864 274.569 98.7055 GPRESSURE: 46974000 134.665 59.9514 146.095 -199.2 182.283 297.458 162.129 122.217 32.1163 PRESSAVG: 46974000 -63.122 -0.990668 -56.969 -0.990668 46.4179 12.5181 -56.969 12.5181 -9.43799 GPRESSAVG: 46974000 -63.1629 2.56622 -56.7198 -0.723226 48.0988 13.3139 -57.0814 12.4127 -6.46435 TIMING: 46974000 CPU: 51051.7, 0.00851641/step Wall: 51051.7, 0.00851641/step, 7.15852 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46974000 1851.2118 10375.9965 6828.5019 85.1726 -67668.4701 -547.6856 0.0000 0.0000 22026.9849 -27048.2880 311.2744 -49075.2729 -26888.2190 311.0125 104.0490 116.3544 311952.5304 -8.7140 -7.1761 PRESSURE: 46974500 -352.456 -161.098 -63.1778 -161.098 138.647 101.072 -63.1778 101.072 -623.243 GPRESSURE: 46974500 -421.9 -86.8803 -1.46955 -149.967 222.378 -33.9437 -157.703 51.2268 -640.094 PRESSAVG: 46974500 -8.4907 -55.2163 16.0085 -55.2163 -22.6874 -22.4981 16.0085 -22.4981 12.1919 GPRESSAVG: 46974500 -9.74313 -52.175 14.9692 -54.9483 -22.1666 -21.3867 16.4669 -23.0107 11.022 TIMING: 46974500 CPU: 51056, 0.00848816/step Wall: 51056, 0.00848816/step, 7.13359 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46974500 1916.4482 10375.8472 6854.2955 83.5318 -67804.9393 -526.9205 0.0000 0.0000 21981.7444 -27119.9927 310.6351 -49101.7371 -26960.1882 310.9506 -279.0173 -279.8721 311944.4712 -6.3287 -6.9626 LDB: ============= START OF LOAD BALANCING ============== 51059.9 LDB: ============== END OF LOAD BALANCING =============== 51059.9 LDB: =============== DONE WITH MIGRATION ================ 51059.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51060.3 LDB: Largest compute 952 load 0.041346 is 13.9% of average load 0.297457 LDB: Average compute 0.010186 is 3.4% of average load 0.297457 LDB: TIME 51060.3 LOAD: AVG 0.297457 MAX 0.31984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51060.3 LOAD: AVG 0.297457 MAX 0.31984 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51060.3 LOAD: AVG 0.297457 MAX 0.313733 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51060.3 LDB: =============== DONE WITH MIGRATION ================ 51060.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46975000 WRITING COORDINATES TO RESTART FILE AT STEP 46975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46975000 235.065 -643.379 -115.238 -643.379 -6.46908 23.4182 -115.238 23.4182 181.665 GPRESSURE: 46975000 239.537 -453.427 6.04626 -658.351 46.7853 92.7289 -134.19 11.5982 165.123 PRESSAVG: 46975000 22.1495 16.3758 -5.04961 16.3758 3.91485 -35.1711 -5.04961 -35.1711 18.1805 GPRESSAVG: 46975000 23.036 15.869 -5.90716 16.2326 2.76556 -35.696 -7.64176 -31.4123 17.7607 TIMING: 46975000 CPU: 51060.3, 0.00853019/step Wall: 51060.3, 0.00853019/step, 7.16773 hours remaining, 3851.933594 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: 46975000 1857.8134 10240.6657 6805.0049 66.1528 -67895.8237 -367.5015 0.0000 0.0000 21883.0202 -27410.6682 309.2400 -49293.6884 -27241.5483 309.6311 136.7537 150.4819 312898.2407 14.7483 14.5208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46975000 PRESSURE: 46975500 -60.1312 -306.135 -149.479 -306.135 -28.2321 -142.619 -149.479 -142.619 -98.0488 GPRESSURE: 46975500 -14.3449 -189.618 -82.7173 -222.477 -67.0596 -30.6873 -231.746 39.5272 -123.354 PRESSAVG: 46975500 38.1558 25.6209 5.02977 25.6209 -8.12717 -23.0567 5.02977 -23.0567 -9.10371 GPRESSAVG: 46975500 37.0159 24.7978 5.09603 26.8713 -9.11073 -23.735 4.40157 -21.6963 -8.6036 TIMING: 46975500 CPU: 51064.5, 0.00852676/step Wall: 51064.5, 0.00852676/step, 7.16367 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46975500 1846.6330 10197.5687 6844.7242 78.1220 -67856.7440 -542.8295 0.0000 0.0000 21930.6601 -27501.8656 309.9132 -49432.5256 -27329.1388 308.0417 -62.1374 -68.2530 311482.3919 6.9750 6.4339 PRESSURE: 46976000 -786.312 144.349 148.97 144.349 -70.7439 312.24 148.97 312.24 -415.013 GPRESSURE: 46976000 -862.394 250.118 79.6881 34.1704 112.921 202.776 134.342 263.224 -377.054 PRESSAVG: 46976000 -16.5363 50.3859 -33.1886 50.3859 17.3085 -15.5543 -33.1886 -15.5543 -12.2341 GPRESSAVG: 46976000 -18.0947 54.6211 -34.0815 50.4273 19.8729 -14.9935 -33.3083 -17.4191 -13.8176 TIMING: 46976000 CPU: 51068.8, 0.00851785/step Wall: 51068.8, 0.00851785/step, 7.15499 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46976000 1879.9901 10324.2672 6934.3780 96.7427 -67771.6970 -632.7848 0.0000 0.0000 22075.8859 -27093.2179 311.9655 -49169.1038 -26924.5471 309.7428 -424.0230 -375.5090 310407.3996 -3.8206 -4.0131 LDB: ============= START OF LOAD BALANCING ============== 51073.6 LDB: ============== END OF LOAD BALANCING =============== 51073.6 LDB: =============== DONE WITH MIGRATION ================ 51073.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51073.9 LDB: Largest compute 754 load 0.043075 is 14.4% of average load 0.299952 LDB: Average compute 0.010214 is 3.4% of average load 0.299952 LDB: TIME 51073.9 LOAD: AVG 0.299952 MAX 0.32577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51073.9 LOAD: AVG 0.299952 MAX 0.32577 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51073.9 LOAD: AVG 0.299952 MAX 0.315786 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51073.9 LDB: =============== DONE WITH MIGRATION ================ 51073.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46976500 -24.4135 434.448 -25.8132 434.448 142.399 -244.058 -25.8132 -244.058 28.191 GPRESSURE: 46976500 206.805 296.295 7.97806 306.211 25.1309 -240.181 193.674 -46.6129 -47.2192 PRESSAVG: 46976500 64.2589 39.5059 -5.18067 39.5059 17.0333 -22.9494 -5.18067 -22.9494 -6.18077 GPRESSAVG: 46976500 61.8699 36.9182 -5.53635 36.7269 18.6628 -22.808 -6.17122 -24.3236 -3.56682 TIMING: 46976500 CPU: 51073.1, 0.00858849/step Wall: 51073.1, 0.00858849/step, 7.21314 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46976500 1824.3641 10301.2342 6840.3568 96.5593 -67855.5210 -537.3372 0.0000 0.0000 22201.7502 -27128.5935 313.7441 -49330.3437 -26946.4056 310.9191 48.7257 61.5722 310259.7104 25.0371 25.6553 PRESSURE: 46977000 -278.269 16.0442 -262.007 16.0442 -497.036 32.7652 -262.007 32.7652 54.6327 GPRESSURE: 46977000 -219.763 51.5646 -223.673 -110.491 -544.157 -28.9081 -215.13 48.1937 17.3602 PRESSAVG: 46977000 6.74007 -14.5323 -22.4867 -14.5323 8.39742 -16.3683 -22.4867 -16.3683 19.0461 GPRESSAVG: 46977000 8.96008 -13.8091 -23.9084 -13.897 8.93332 -16.8643 -23.6887 -14.9271 18.4536 TIMING: 46977000 CPU: 51077.3, 0.00848709/step Wall: 51077.3, 0.0084871/step, 7.1268 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46977000 1871.9058 10427.8248 6836.0838 83.7832 -67791.8639 -555.9504 0.0000 0.0000 22063.0461 -27065.1706 311.7840 -49128.2167 -26891.0205 310.4552 -240.2240 -248.8530 312294.7319 11.3945 12.1157 PRESSURE: 46977500 -154.086 -130.475 23.0669 -130.475 -248.881 -105.004 23.0669 -105.004 -510.496 GPRESSURE: 46977500 -105.355 -12.8268 225.97 -249.886 -218.172 -151.359 -49.3881 145.291 -480.781 PRESSAVG: 46977500 19.2388 28.9579 17.2428 28.9579 -38.9686 -5.16698 17.2428 -5.16698 -15.1928 GPRESSAVG: 46977500 20.9395 28.8764 17.0758 29.0922 -40.0785 -4.33156 13.6219 -3.51745 -14.3099 TIMING: 46977500 CPU: 51081.5, 0.00845829/step Wall: 51081.5, 0.00845829/step, 7.10144 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46977500 1901.3007 10360.8604 6840.6172 70.3700 -67660.1493 -602.0233 0.0000 0.0000 22145.5500 -26943.4743 312.9499 -49089.0242 -26769.0937 311.4229 -304.4877 -268.1024 312057.6080 -11.6409 -11.1496 LDB: ============= START OF LOAD BALANCING ============== 51087.1 LDB: ============== END OF LOAD BALANCING =============== 51087.1 LDB: =============== DONE WITH MIGRATION ================ 51087.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51087.5 LDB: Largest compute 952 load 0.042680 is 14.4% of average load 0.296791 LDB: Average compute 0.010206 is 3.4% of average load 0.296791 LDB: TIME 51087.5 LOAD: AVG 0.296791 MAX 0.319961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51087.5 LOAD: AVG 0.296791 MAX 0.319961 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51087.5 LOAD: AVG 0.296791 MAX 0.312587 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51087.5 LDB: =============== DONE WITH MIGRATION ================ 51087.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46978000 51.55 110.671 260.17 110.671 -662.626 107.938 260.17 107.938 -662.514 GPRESSURE: 46978000 -3.60555 28.1636 236.619 4.85108 -551.974 -27.5158 29.524 156.053 -635.254 PRESSAVG: 46978000 21.7533 1.75649 -34.694 1.75649 -17.8456 7.77344 -34.694 7.77344 3.22788 GPRESSAVG: 46978000 22.4744 0.429168 -34.4593 3.62444 -17.5993 8.86812 -32.8377 5.26919 0.687488 TIMING: 46978000 CPU: 51085.8, 0.00842457/step Wall: 51085.8, 0.00842457/step, 7.07196 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46978000 1920.1505 10464.2828 6840.0934 80.3878 -67620.3155 -598.7563 0.0000 0.0000 21935.3786 -26978.7787 309.9799 -48914.1574 -26807.6795 312.0227 -424.5300 -396.9446 311241.7840 2.3785 1.8542 PRESSURE: 46978500 -688.827 48.5147 -128.576 48.5147 -900.086 -27.7244 -128.576 -27.7244 -916.881 GPRESSURE: 46978500 -651.961 -133.723 -219.258 -72.7551 -872.433 92.8937 -212.973 -76.8524 -933.68 PRESSAVG: 46978500 -9.67688 12.2682 -30.4938 12.2682 -29.1242 -29.0037 -30.4938 -29.0037 -1.99893 GPRESSAVG: 46978500 -10.8283 13.6942 -29.958 11.6258 -29.0972 -29.5866 -30.8394 -29.4907 -0.869328 TIMING: 46978500 CPU: 51090, 0.00843487/step Wall: 51090, 0.00843487/step, 7.07943 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46978500 1964.7788 10342.3126 6801.3000 72.1425 -67610.1291 -756.8247 0.0000 0.0000 21997.5909 -27188.8291 310.8591 -49186.4200 -27009.0031 311.1646 -835.2643 -819.3583 311368.0002 -13.6000 -13.5983 PRESSURE: 46979000 127.459 142.184 -231.723 142.184 538.149 283.403 -231.723 283.403 83.5498 GPRESSURE: 46979000 194.45 -56.4615 -264.432 121.925 522.602 240.599 -305.575 98.5209 113.932 PRESSAVG: 46979000 -29.4087 -37.3486 37.4103 -37.3486 50.6478 -20.1535 37.4103 -20.1535 25.6793 GPRESSAVG: 46979000 -27.6518 -36.1618 37.4555 -38.7294 51.6627 -19.819 36.9254 -21.545 25.3765 TIMING: 46979000 CPU: 51094.2, 0.00848367/step Wall: 51094.2, 0.00848367/step, 7.11921 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46979000 1897.3958 10356.7527 6821.1287 75.9711 -68012.4024 -440.2266 0.0000 0.0000 22039.1730 -27262.2078 311.4467 -49301.3807 -27085.8333 311.6995 249.7190 276.9947 311733.0199 15.6395 16.4625 PRESSURE: 46979500 -181.323 261.135 266.581 261.135 -40.326 -255.701 266.581 -255.701 -593.977 GPRESSURE: 46979500 -116.409 106.903 202.249 264.008 -125.754 -74.4115 320.018 -34.402 -598.435 PRESSAVG: 46979500 -38.3546 39.9591 28.225 39.9591 45.965 -23.8486 28.225 -23.8486 -13.7262 GPRESSAVG: 46979500 -38.1769 38.1795 27.1312 38.9517 45.8815 -24.1863 30.0244 -22.9125 -13.7494 TIMING: 46979500 CPU: 51098.5, 0.00848571/step Wall: 51098.5, 0.00848571/step, 7.11974 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46979500 1907.7819 10308.1020 6800.5959 87.6275 -67567.9263 -640.8885 0.0000 0.0000 21690.4212 -27414.2864 306.5183 -49104.7076 -27249.0975 309.3948 -271.8756 -280.1994 311253.7263 -2.0386 -2.0149 LDB: ============= START OF LOAD BALANCING ============== 51100.7 LDB: ============== END OF LOAD BALANCING =============== 51100.7 LDB: =============== DONE WITH MIGRATION ================ 51100.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51101 LDB: Largest compute 952 load 0.041459 is 14.0% of average load 0.296799 LDB: Average compute 0.010237 is 3.4% of average load 0.296799 LDB: TIME 51101 LOAD: AVG 0.296799 MAX 0.327272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51101 LOAD: AVG 0.296799 MAX 0.327272 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51101 LOAD: AVG 0.296799 MAX 0.311468 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51101 LDB: =============== DONE WITH MIGRATION ================ 51101 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46980000 WRITING COORDINATES TO RESTART FILE AT STEP 46980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46980000 -206.204 45.4945 428.204 45.4945 -63.4703 122.57 428.204 122.57 304.645 GPRESSURE: 46980000 -203.984 -136.611 314.098 -23.281 -83.6827 81.2918 354.015 65.6258 358.6 PRESSAVG: 46980000 -13.7799 9.04722 75.7963 9.04722 -23.107 -15.6749 75.7963 -15.6749 -4.37833 GPRESSAVG: 46980000 -14.0854 12.01 73.3105 7.46561 -23.2117 -17.0918 75.7946 -15.7725 -5.03055 TIMING: 46980000 CPU: 51102.7, 0.00858921/step Wall: 51102.7, 0.00858921/step, 7.20539 hours remaining, 3851.933594 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: 46980000 1874.3258 10427.1524 6846.1026 75.4583 -68001.9415 -582.4503 0.0000 0.0000 21799.2310 -27562.1219 308.0559 -49361.3529 -27388.0293 309.1365 11.6571 23.6444 310711.5543 -13.7551 -14.1092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46980000 PRESSURE: 46980500 811.374 51.2651 -99.2888 51.2651 -151.262 242.208 -99.2888 242.208 519.801 GPRESSURE: 46980500 722.103 -35.4052 22.6547 -71.9813 53.8646 91.4426 -235.436 21.6778 417.525 PRESSAVG: 46980500 10.7411 -9.61942 12.2238 -9.61942 -20.5139 -0.773018 12.2238 -0.773018 31.2353 GPRESSAVG: 46980500 9.60461 -11.2484 14.1574 -10.9241 -19.4161 1.1478 14.3396 -1.71044 30.9157 TIMING: 46980500 CPU: 51107, 0.0085427/step Wall: 51107, 0.0085427/step, 7.16519 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46980500 1844.9514 10518.1563 6874.6337 74.2866 -67861.9658 -624.8122 0.0000 0.0000 21902.0712 -27272.6788 309.5092 -49174.7500 -27103.8180 309.5658 393.3043 397.8310 309938.4821 7.1542 7.0347 PRESSURE: 46981000 348.973 50.5598 -96.2386 50.5598 100.692 -222.864 -96.2386 -222.864 133.618 GPRESSURE: 46981000 286.141 72.2189 -164.732 -140.235 188.583 -8.69411 82.4378 -227.001 146.306 PRESSAVG: 46981000 76.462 61.8486 4.98578 61.8486 -36.3117 -25.9253 4.98578 -25.9253 -17.9628 GPRESSAVG: 46981000 79.4539 61.7492 3.30488 62.0344 -37.5036 -27.4084 4.09959 -24.859 -18.4926 TIMING: 46981000 CPU: 51111.3, 0.00847828/step Wall: 51111.3, 0.00847828/step, 7.10998 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46981000 1901.9282 10445.7452 6913.3755 67.4354 -67606.9590 -772.2122 0.0000 0.0000 22076.2504 -26974.4365 311.9706 -49050.6868 -26796.1198 311.3267 194.4276 207.0098 310259.9019 7.3958 7.8193 LDB: ============= START OF LOAD BALANCING ============== 51114.3 LDB: ============== END OF LOAD BALANCING =============== 51114.3 LDB: =============== DONE WITH MIGRATION ================ 51114.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51114.7 LDB: Largest compute 754 load 0.041806 is 14.0% of average load 0.297615 LDB: Average compute 0.010238 is 3.4% of average load 0.297615 LDB: TIME 51114.7 LOAD: AVG 0.297615 MAX 0.321336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51114.7 LOAD: AVG 0.297615 MAX 0.321336 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51114.7 LOAD: AVG 0.297615 MAX 0.313364 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51114.7 LDB: =============== DONE WITH MIGRATION ================ 51114.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46981500 567.804 38.0885 -46.9509 38.0885 -82.1189 -272.456 -46.9509 -272.456 689.756 GPRESSURE: 46981500 502.871 -59.5491 -36.9509 -44.8091 -84.1629 -334.378 -61.9971 -199.35 723.478 PRESSAVG: 46981500 52.3139 20.2265 -24.2644 20.2265 9.65239 -46.2648 -24.2644 -46.2648 -9.39375 GPRESSAVG: 46981500 53.4114 19.6432 -23.7417 20.4191 9.83823 -46.7145 -21.8848 -43.8728 -8.51897 TIMING: 46981500 CPU: 51115.5, 0.00844881/step Wall: 51115.5, 0.00844881/step, 7.08409 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46981500 1895.1598 10358.1183 6906.4198 88.9940 -67807.5965 -517.2915 0.0000 0.0000 21877.0320 -27199.1642 309.1554 -49076.1961 -27033.3952 311.4792 391.8139 380.7287 310557.2803 17.5242 18.2436 PRESSURE: 46982000 502.28 -226.635 -180.846 -226.635 -175.919 12.7474 -180.846 12.7474 -250.649 GPRESSURE: 46982000 464.717 -219.021 -157.125 -166.58 -180.679 -44.9214 -272.294 -14.9071 -159.974 PRESSAVG: 46982000 41.5939 23.7972 77.0689 23.7972 -58.6629 -74.7288 77.0689 -74.7288 1.55242 GPRESSAVG: 46982000 43.0419 23.1284 75.3543 24.8774 -60.0971 -75.007 77.2741 -74.7336 1.73454 TIMING: 46982000 CPU: 51119.7, 0.00841432/step Wall: 51119.7, 0.00841432/step, 7.05401 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46982000 1903.5695 10441.8198 6784.5259 89.6296 -68083.2240 -479.2203 0.0000 0.0000 22012.1840 -27330.7154 311.0653 -49342.8994 -27157.9347 310.7990 25.2376 41.3548 310886.9444 -5.1722 -5.1069 PRESSURE: 46982500 -1047.5 -187.92 202.458 -187.92 -827.325 73.2515 202.458 73.2515 -312.92 GPRESSURE: 46982500 -969.647 -186.558 147.489 -21.2905 -819.704 26.7124 368.995 130.702 -343.892 PRESSAVG: 46982500 26.3321 35.8465 44.2176 35.8465 -22.7881 -66.7219 44.2176 -66.7219 -12.4326 GPRESSAVG: 46982500 27.386 35.5659 45.9628 35.6109 -21.0515 -69.8735 45.5118 -68.1898 -13.2665 TIMING: 46982500 CPU: 51123.9, 0.0083798/step Wall: 51123.9, 0.00837981/step, 7.02391 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46982500 1903.2251 10432.3709 6812.5280 74.6658 -67508.8275 -986.5397 0.0000 0.0000 22056.0375 -27216.5399 311.6850 -49272.5775 -27044.1178 309.4072 -729.2497 -711.0810 312082.8005 -2.9629 -2.3106 LDB: ============= START OF LOAD BALANCING ============== 51127.8 LDB: ============== END OF LOAD BALANCING =============== 51127.8 LDB: =============== DONE WITH MIGRATION ================ 51127.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51128.1 LDB: Largest compute 754 load 0.041255 is 13.9% of average load 0.297422 LDB: Average compute 0.010225 is 3.4% of average load 0.297422 LDB: TIME 51128.1 LOAD: AVG 0.297422 MAX 0.319319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51128.1 LOAD: AVG 0.297422 MAX 0.319319 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51128.1 LOAD: AVG 0.297422 MAX 0.313232 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51128.1 LDB: =============== DONE WITH MIGRATION ================ 51128.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46983000 162.136 139.463 223.201 139.463 -253.08 55.6138 223.201 55.6138 194.113 GPRESSURE: 46983000 213.302 -81.8213 118.164 175.641 -190.765 -31.8565 326.404 201.079 154.546 PRESSAVG: 46983000 24.6062 85.3842 -7.18477 85.3842 -30.5544 -0.00639459 -7.18477 -0.00639457 -4.46887 GPRESSAVG: 46983000 26.2567 86.103 -6.63678 84.4326 -30.3416 1.29595 -7.45163 -1.78384 -3.70492 TIMING: 46983000 CPU: 51128.1, 0.00842042/step Wall: 51128.1, 0.00842042/step, 7.05678 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46983000 1887.8073 10457.9359 6839.5738 84.8101 -67685.0249 -609.8803 0.0000 0.0000 22062.1256 -26962.6525 311.7710 -49024.7781 -26797.5578 311.4518 34.3898 59.0277 310435.0782 -3.4723 -2.5966 PRESSURE: 46983500 -322.608 0.604511 142.496 0.604511 1018.67 -335.155 142.496 -335.155 133.593 GPRESSURE: 46983500 -170.158 -195.547 61.7351 96.5909 862.94 -170.192 145.472 -187.853 168.41 PRESSAVG: 46983500 7.58986 39.0678 5.06279 39.0678 35.6101 21.7807 5.06279 21.7807 6.93519 GPRESSAVG: 46983500 6.42978 38.9506 4.52507 40.2227 36.2773 22.225 6.67225 24.0882 7.30733 TIMING: 46983500 CPU: 51132.3, 0.00844021/step Wall: 51132.3, 0.00844021/step, 7.07219 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46983500 1910.1292 10463.3526 6783.4743 81.0680 -67661.1259 -575.4461 0.0000 0.0000 22094.5894 -26903.9586 312.2298 -48998.5480 -26739.3153 312.2243 276.5511 287.0639 310299.1743 16.7117 16.6715 PRESSURE: 46984000 45.5969 -198.815 64.2365 -198.815 136.455 129.548 64.2365 129.548 -334.927 GPRESSURE: 46984000 -1.8605 -165.927 209.288 -183.085 177.52 262.511 70.2741 -84.9825 -240.271 PRESSAVG: 46984000 -61.7017 6.2358 -12.0001 6.2358 55.579 2.66713 -12.0001 2.66713 -1.66544 GPRESSAVG: 46984000 -62.0803 4.6806 -9.74007 6.01199 56.0785 3.78673 -12.3693 3.53489 -3.25356 TIMING: 46984000 CPU: 51136.6, 0.00857096/step Wall: 51136.6, 0.00857096/step, 7.18056 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46984000 1806.1054 10393.1044 6828.5591 79.1117 -67425.8717 -813.1152 0.0000 0.0000 21998.7913 -27133.3151 310.8760 -49132.1064 -26962.1517 311.4706 -50.9583 -21.5371 310045.4761 -2.5960 -3.0851 LDB: ============= START OF LOAD BALANCING ============== 51141.4 LDB: ============== END OF LOAD BALANCING =============== 51141.4 LDB: =============== DONE WITH MIGRATION ================ 51141.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51141.7 LDB: Largest compute 2936 load 0.039519 is 13.3% of average load 0.296915 LDB: Average compute 0.010233 is 3.4% of average load 0.296915 LDB: TIME 51141.7 LOAD: AVG 0.296915 MAX 0.326222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51141.7 LOAD: AVG 0.296915 MAX 0.326222 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51141.7 LOAD: AVG 0.296915 MAX 0.313051 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51141.7 LDB: =============== DONE WITH MIGRATION ================ 51141.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46984500 -288.79 252.918 196.476 252.918 -303.413 -283.666 196.476 -283.666 -5.62646 GPRESSURE: 46984500 -169.253 246.253 169.69 -47.1498 -250.235 -313.973 -91.199 -234.051 -99.7931 PRESSAVG: 46984500 -24.3999 64.4668 47.4796 64.4668 -7.70485 11.6167 47.4796 11.6167 -3.38247 GPRESSAVG: 46984500 -26.2798 66.0375 48.3234 62.523 -7.30383 12.2587 48.2834 13.2337 -2.84823 TIMING: 46984500 CPU: 51140.9, 0.00859588/step Wall: 51140.9, 0.00859587/step, 7.20024 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46984500 1813.7169 10313.2484 6854.4756 81.9956 -67556.0150 -761.6516 0.0000 0.0000 21951.0053 -27303.2249 310.2007 -49254.2302 -27122.9955 310.4915 -199.2763 -173.0935 311401.8820 -11.8291 -12.1439 WRITING COORDINATES TO DCD FILE AT STEP 46985000 WRITING COORDINATES TO RESTART FILE AT STEP 46985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46985000 -388.372 103.463 201.453 103.463 -665.79 70.6166 201.453 70.6166 -8.64622 GPRESSURE: 46985000 -306.081 -45.2471 -15.713 -83.2137 -614.614 114.387 219.659 76.4186 -118.689 PRESSAVG: 46985000 -36.1651 0.0394456 51.8062 0.0394456 -41.385 -73.9585 51.8062 -73.9585 -4.0122 GPRESSAVG: 46985000 -36.2041 0.517092 53.046 -1.49331 -43.4973 -74.8564 49.7957 -72.0913 -5.21418 TIMING: 46985000 CPU: 51145.1, 0.00849633/step Wall: 51145.1, 0.00849633/step, 7.11567 hours remaining, 3851.933594 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: 46985000 1874.7548 10463.5464 6818.5158 85.2374 -67283.4832 -877.6567 0.0000 0.0000 21690.3815 -27228.7038 306.5177 -48919.0854 -27042.3448 309.3530 -354.2695 -346.4616 311389.8661 -27.1874 -28.3052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46985000 PRESSURE: 46985500 674.908 391.039 9.9914 391.039 245.328 -100.321 9.9914 -100.321 501.788 GPRESSURE: 46985500 715.349 382.709 -102.569 226.594 334.033 -259.221 90.0609 -92.2044 433.649 PRESSAVG: 46985500 19.9267 -28.0046 5.54531 -28.0046 14.2438 -62.3298 5.54531 -62.3298 6.28874 GPRESSAVG: 46985500 19.5286 -27.7883 4.98581 -27.6338 16.5476 -63.3529 5.81897 -62.3944 4.05985 TIMING: 46985500 CPU: 51149.4, 0.00846938/step Wall: 51149.4, 0.00846938/step, 7.09193 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46985500 1879.6996 10456.8928 6835.4702 77.0865 -67977.6525 -403.7628 0.0000 0.0000 22303.4612 -26828.8051 315.1815 -49132.2663 -26654.4015 310.8663 474.0077 494.3438 311452.7829 13.4864 13.3787 LDB: ============= START OF LOAD BALANCING ============== 51155 LDB: ============== END OF LOAD BALANCING =============== 51155 LDB: =============== DONE WITH MIGRATION ================ 51155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51155.3 LDB: Largest compute 754 load 0.042173 is 14.2% of average load 0.297025 LDB: Average compute 0.010196 is 3.4% of average load 0.297025 LDB: TIME 51155.3 LOAD: AVG 0.297025 MAX 0.323209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51155.3 LOAD: AVG 0.297025 MAX 0.323209 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51155.3 LOAD: AVG 0.297025 MAX 0.313242 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51155.3 LDB: =============== DONE WITH MIGRATION ================ 51155.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46986000 235.578 -211.861 -9.29519 -211.861 448.478 -139.346 -9.29519 -139.346 20.0031 GPRESSURE: 46986000 279.938 -167.656 87.3604 -87.5854 269.576 84.6212 145.688 -134.792 231.841 PRESSAVG: 46986000 7.87162 37.2999 36.5937 37.2999 -37.3172 28.0991 36.5937 28.0991 2.33365 GPRESSAVG: 46986000 9.49541 35.9938 35.8036 37.9198 -37.6716 27.328 37.1856 29.2638 4.94826 TIMING: 46986000 CPU: 51153.6, 0.00846972/step Wall: 51153.6, 0.00846972/step, 7.09104 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46986000 1924.8175 10252.8980 6840.6649 78.7468 -67741.5245 -532.4116 0.0000 0.0000 22139.6965 -27037.1123 312.8672 -49176.8088 -26858.9937 311.2111 234.6861 260.4519 310992.1330 -9.0373 -7.7426 PRESSURE: 46986500 -615.359 -37.4969 126.009 -37.4969 -263.046 -7.57953 126.009 -7.57953 460.558 GPRESSURE: 46986500 -404.771 11.791 53.0984 -209.57 -389.514 105.037 314.305 165.587 493.035 PRESSAVG: 46986500 30.6986 -47.2373 31.0131 -47.2373 -20.1912 -53.4095 31.0131 -53.4095 25.4962 GPRESSAVG: 46986500 29.9688 -43.919 31.9952 -49.5651 -19.4976 -53.8636 31.0217 -53.4559 25.0832 TIMING: 46986500 CPU: 51157.8, 0.00836839/step Wall: 51157.8, 0.00836839/step, 7.00504 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46986500 1876.1264 10364.5777 6839.5893 80.7391 -67736.0584 -615.4489 0.0000 0.0000 21929.6089 -27260.8659 309.8984 -49190.4748 -27095.3604 310.5275 -139.2822 -100.4165 311172.8574 12.0012 11.8515 PRESSURE: 46987000 -131.684 -268.538 196.711 -268.538 -290.114 300.778 196.711 300.778 -250.391 GPRESSURE: 46987000 -28.5842 -245.197 9.43628 -182.703 -418.939 46.3502 388.986 303.864 -110.646 PRESSAVG: 46987000 11.8686 10.3708 25.8882 10.3708 -54.0185 -56.1315 25.8882 -56.1315 4.30376 GPRESSAVG: 46987000 10.9442 8.19956 25.3004 11.6699 -52.7305 -55.8788 24.5644 -57.6288 5.50193 TIMING: 46987000 CPU: 51162, 0.0084421/step Wall: 51162, 0.0084421/step, 7.06557 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46987000 1885.8250 10321.2249 6859.4960 86.9353 -67825.4186 -657.2111 0.0000 0.0000 21980.3886 -27348.7598 310.6160 -49329.1484 -27172.4140 310.5696 -224.0629 -186.0563 310794.4406 -12.6154 -12.0948 PRESSURE: 46987500 -528.027 235.765 379.535 235.765 -652.408 -314.26 379.535 -314.26 -392.854 GPRESSURE: 46987500 -463.496 373.094 264.256 298.347 -654.439 -370.872 148.338 -98.663 -423.576 PRESSAVG: 46987500 4.82179 -5.28052 -16.8083 -5.28052 -2.39021 -82.3488 -16.8083 -82.3488 24.7054 GPRESSAVG: 46987500 4.7489 -6.17856 -16.5062 -5.29282 -2.8585 -83.468 -18.0021 -81.8008 25.898 TIMING: 46987500 CPU: 51166.2, 0.00844324/step Wall: 51166.2, 0.00844324/step, 7.06535 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46987500 1956.7111 10389.5251 6816.6634 81.0441 -67642.8633 -666.8672 0.0000 0.0000 22065.2191 -27000.5677 311.8148 -49065.7868 -26827.0368 311.3266 -524.4298 -513.8369 311812.2013 9.0456 9.2628 LDB: ============= START OF LOAD BALANCING ============== 51168.5 LDB: ============== END OF LOAD BALANCING =============== 51168.5 LDB: =============== DONE WITH MIGRATION ================ 51168.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51168.8 LDB: Largest compute 2889 load 0.041842 is 14.1% of average load 0.296576 LDB: Average compute 0.010224 is 3.4% of average load 0.296576 LDB: TIME 51168.8 LOAD: AVG 0.296576 MAX 0.320626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51168.8 LOAD: AVG 0.296576 MAX 0.320626 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51168.8 LOAD: AVG 0.296576 MAX 0.312754 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51168.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51168.8 PRESSURE: 46988000 198.035 -24.9071 143.255 -24.9071 81.4143 121.608 143.255 121.608 -0.0143222 GPRESSURE: 46988000 114.725 16.5723 81.6379 178.771 31.9654 70.5073 303.149 198.033 173.127 PRESSAVG: 46988000 -30.2578 23.5064 -25.3018 23.5064 148.025 -52.6079 -25.3018 -52.6079 2.60392 GPRESSAVG: 46988000 -30.7925 22.6186 -26.5526 26.3418 147.106 -49.4825 -22.7794 -53.2872 2.01618 TIMING: 46988000 CPU: 51170.4, 0.00838871/step Wall: 51170.4, 0.00838871/step, 7.01855 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46988000 1885.4879 10309.4649 6815.9726 91.5705 -67416.2272 -658.2674 0.0000 0.0000 22037.7484 -26934.2504 311.4266 -48971.9988 -26762.6357 310.8046 93.1451 106.6056 311637.0200 40.1238 39.4431 PRESSURE: 46988500 98.6756 501.904 127.522 501.904 245.933 33.9805 127.522 33.9805 -33.8719 GPRESSURE: 46988500 92.6718 289.776 143.995 234.544 194.508 24.0587 64.9285 -43.7874 3.35102 PRESSAVG: 46988500 -30.8836 17.2289 12.1445 17.2289 38.2723 -30.7778 12.1445 -30.7778 -2.81523 GPRESSAVG: 46988500 -31.7376 18.3031 12.5276 14.7567 38.0773 -29.8387 10.5367 -32.3211 -3.19547 TIMING: 46988500 CPU: 51174.6, 0.00835024/step Wall: 51174.6, 0.00835024/step, 6.98521 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46988500 1906.7608 10408.5915 6830.7271 85.7273 -67418.1516 -759.0389 0.0000 0.0000 21945.4109 -26999.9729 310.1217 -48945.3838 -26830.1836 311.0628 103.5788 96.8437 310999.4501 1.5245 1.0481 PRESSURE: 46989000 -270.357 45.9898 263.937 45.9898 -23.5 -204.488 263.937 -204.488 -279.579 GPRESSURE: 46989000 -199.22 -6.41555 239.775 22.995 -47.8237 -201.3 65.4585 -450.034 -293.473 PRESSAVG: 46989000 -78.2275 12.65 -9.78282 12.65 23.8945 1.03674 -9.78282 1.03674 56.5392 GPRESSAVG: 46989000 -78.6162 13.3029 -9.99729 12.1979 20.666 -0.824842 -10.9163 -0.20091 59.4376 TIMING: 46989000 CPU: 51178.8, 0.00838124/step Wall: 51178.8, 0.00838124/step, 7.00998 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46989000 1906.9683 10406.3230 6874.0664 92.9443 -67637.8455 -723.9833 0.0000 0.0000 22101.8898 -26979.6370 312.3330 -49081.5268 -26797.3450 311.9918 -191.1452 -180.1722 310387.7031 0.7354 0.4958 LDB: ============= START OF LOAD BALANCING ============== 51181.9 LDB: ============== END OF LOAD BALANCING =============== 51181.9 LDB: =============== DONE WITH MIGRATION ================ 51181.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51182.2 LDB: Largest compute 754 load 0.039528 is 13.3% of average load 0.298165 LDB: Average compute 0.010252 is 3.4% of average load 0.298165 LDB: TIME 51182.2 LOAD: AVG 0.298165 MAX 0.325656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51182.2 LOAD: AVG 0.298165 MAX 0.325656 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51182.2 LOAD: AVG 0.298165 MAX 0.314284 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51182.2 LDB: =============== DONE WITH MIGRATION ================ 51182.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46989500 -310.372 -390.613 49.47 -390.613 -45.7742 -265.465 49.47 -265.465 -253.602 GPRESSURE: 46989500 -221.274 -676.296 20.8561 -267.79 -258.917 -288.492 186.544 -240.762 -88.7952 PRESSAVG: 46989500 -29.7222 1.28898 -35.4594 1.28898 12.6607 44.1119 -35.4594 44.1119 8.76491 GPRESSAVG: 46989500 -30.1575 0.622427 -37.3097 2.59284 14.1062 44.5565 -32.336 44.1305 9.06637 TIMING: 46989500 CPU: 51183, 0.00843458/step Wall: 51183, 0.00843458/step, 7.05342 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46989500 1910.5735 10374.8148 6864.3664 88.3247 -67839.9994 -505.3120 0.0000 0.0000 22027.8965 -27079.3356 311.2873 -49107.2321 -26902.7555 311.4716 -203.2495 -189.6618 310155.3397 -2.7656 -2.3283 WRITING COORDINATES TO DCD FILE AT STEP 46990000 WRITING COORDINATES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46990000 -872.46 -169.907 -311.421 -169.907 54.635 171.207 -311.421 171.207 326.19 GPRESSURE: 46990000 -737.948 -225.07 -316.946 -47.9475 -89.8383 77.249 -269.856 31.5221 386.878 PRESSAVG: 46990000 -13.5716 -0.404289 -36.3064 -0.404289 -7.93044 -48.7556 -36.3064 -48.7556 -8.51306 GPRESSAVG: 46990000 -13.7102 1.33198 -35.9482 -0.270111 -10.1849 -51.0856 -37.9148 -46.051 -6.94245 TIMING: 46990000 CPU: 51187.3, 0.00858948/step Wall: 51187.3, 0.00858948/step, 7.18176 hours remaining, 3851.933594 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: 46990000 1867.5197 10475.1659 6884.2878 80.9764 -67652.5030 -742.2264 0.0000 0.0000 22028.4636 -27058.3160 311.2953 -49086.7796 -26892.6242 310.4891 -163.8782 -146.9695 310827.1664 -10.0050 -10.2792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46990000 PRESSURE: 46990500 -117.09 67.7794 -441.256 67.7794 -388.545 -594.363 -441.256 -594.363 -290.626 GPRESSURE: 46990500 -151.504 59.6753 -269.78 144.233 -290.409 -621.119 -306.982 -526.883 -216.358 PRESSAVG: 46990500 -27.8964 12.6143 20.5358 12.6143 83.5212 -48.4899 20.5358 -48.4899 -2.40653 GPRESSAVG: 46990500 -27.8021 10.5797 21.1975 13.4252 83.5896 -49.6236 21.42 -47.2955 -2.63365 TIMING: 46990500 CPU: 51191.6, 0.00850338/step Wall: 51191.6, 0.00850338/step, 7.10859 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46990500 1843.6340 10366.1588 6841.4971 82.7045 -67688.7945 -693.8271 0.0000 0.0000 22174.4593 -27074.1679 313.3585 -49248.6273 -26898.1159 311.4507 -265.4204 -219.4234 311544.8036 17.7394 17.7179 LDB: ============= START OF LOAD BALANCING ============== 51195.5 LDB: ============== END OF LOAD BALANCING =============== 51195.5 LDB: =============== DONE WITH MIGRATION ================ 51195.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51195.8 LDB: Largest compute 754 load 0.040339 is 13.5% of average load 0.298426 LDB: Average compute 0.010225 is 3.4% of average load 0.298426 LDB: TIME 51195.9 LOAD: AVG 0.298426 MAX 0.327845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51195.9 LOAD: AVG 0.298426 MAX 0.327845 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51195.9 LOAD: AVG 0.298426 MAX 0.314762 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51195.9 LDB: =============== DONE WITH MIGRATION ================ 51195.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46991000 -282.951 -51.1826 -68.4817 -51.1826 -605.803 400.04 -68.4817 400.04 -282.637 GPRESSURE: 46991000 -272.266 -144.336 -96.6574 -313.741 -623.602 230.384 -169.382 195.776 -209.367 PRESSAVG: 46991000 -27.3775 9.99394 26.5999 9.99394 -0.248339 -7.13196 26.5999 -7.13196 25.9575 GPRESSAVG: 46991000 -27.7868 12.2332 26.0199 9.4982 -0.624254 -5.85414 26.1787 -7.59146 26.7384 TIMING: 46991000 CPU: 51195.8, 0.00852859/step Wall: 51195.8, 0.00852859/step, 7.12848 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46991000 1852.1755 10429.1052 6899.7926 83.1643 -67705.7167 -576.9069 0.0000 0.0000 21957.1422 -27061.2439 310.2875 -49018.3861 -26888.6009 310.5054 -390.4636 -368.4116 311595.7397 -0.5561 -0.5576 PRESSURE: 46991500 -135.546 -4.77875 -248.505 -4.77875 79.8358 133.749 -248.505 133.749 355.515 GPRESSURE: 46991500 -188.729 -57.717 -315.905 -212.262 147.096 46.6467 -245.893 105.484 414.601 PRESSAVG: 46991500 9.22598 -31.7496 -59.6332 -31.7496 -48.7492 15.4841 -59.6332 15.4841 30.7386 GPRESSAVG: 46991500 9.13533 -32.4715 -58.7048 -29.4345 -47.2463 15.5392 -59.1504 14.8275 31.265 TIMING: 46991500 CPU: 51200, 0.00844114/step Wall: 51200, 0.00844114/step, 7.05421 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46991500 1832.6755 10409.6103 6840.6408 79.6151 -67484.8659 -822.5437 0.0000 0.0000 22017.4528 -27127.4150 311.1397 -49144.8678 -26953.5519 311.0037 99.9348 124.3229 309676.1827 -2.9282 -2.2820 PRESSURE: 46992000 -328.803 70.1571 503.121 70.1571 229.968 -112.316 503.121 -112.316 -735.105 GPRESSURE: 46992000 -287.472 -131.587 409.873 -191.084 237.085 -289.885 251.787 31.5234 -741.586 PRESSAVG: 46992000 -15.6829 -75.2427 -25.6189 -75.2427 19.211 31.2754 -25.6189 31.2754 -18.0977 GPRESSAVG: 46992000 -15.9951 -74.8114 -25.9379 -75.4639 19.8427 31.2233 -25.5772 31.1408 -18.4466 TIMING: 46992000 CPU: 51204.3, 0.00851145/step Wall: 51204.3, 0.00851145/step, 7.11179 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46992000 1878.2783 10286.8166 6868.7320 74.1176 -67618.2824 -641.1629 0.0000 0.0000 22002.0149 -27149.4860 310.9216 -49151.5009 -26983.2244 310.0739 -277.9800 -263.9908 310651.6302 -4.8566 -4.8664 LDB: ============= START OF LOAD BALANCING ============== 51209.1 LDB: ============== END OF LOAD BALANCING =============== 51209.1 LDB: =============== DONE WITH MIGRATION ================ 51209.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51209.4 LDB: Largest compute 103 load 0.040010 is 13.4% of average load 0.298970 LDB: Average compute 0.010236 is 3.4% of average load 0.298970 LDB: TIME 51209.4 LOAD: AVG 0.29897 MAX 0.326932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51209.4 LOAD: AVG 0.29897 MAX 0.326932 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51209.4 LOAD: AVG 0.29897 MAX 0.315233 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51209.4 LDB: =============== DONE WITH MIGRATION ================ 51209.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46992500 183.237 539.214 -196.773 539.214 -481.479 129.851 -196.773 129.851 -256.621 GPRESSURE: 46992500 151.088 386.353 -200.206 336.679 -495.726 47.3253 -152.14 175.929 -116.38 PRESSAVG: 46992500 23.1528 -25.8255 -26.1583 -25.8255 -34.3109 39.1708 -26.1583 39.1708 10.5147 GPRESSAVG: 46992500 23.3232 -26.3374 -26.1379 -24.2314 -33.5885 39.3115 -24.4334 39.0658 11.1955 TIMING: 46992500 CPU: 51208.6, 0.0085106/step Wall: 51208.6, 0.0085106/step, 7.1099 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46992500 1869.5330 10145.2341 6830.3293 85.9236 -67649.0145 -616.5135 0.0000 0.0000 21949.8122 -27384.6958 310.1839 -49334.5080 -27217.2529 309.0170 -184.9545 -153.6727 311032.2257 -0.2144 0.3100 PRESSURE: 46993000 -581.754 57.6911 -218.428 57.6911 36.9606 62.1777 -218.428 62.1777 58.6133 GPRESSURE: 46993000 -462.063 158.534 -151.087 26.2933 -29.9731 114.548 -259.425 195.446 34.1495 PRESSAVG: 46993000 -21.2853 -17.5084 -6.86506 -17.5084 28.7994 18.9642 -6.86506 18.9642 -8.66661 GPRESSAVG: 46993000 -21.8589 -14.7687 -7.66869 -20.4127 29.9601 17.3788 -7.3217 19.3283 -8.99217 TIMING: 46993000 CPU: 51212.8, 0.0084777/step Wall: 51212.8, 0.0084777/step, 7.08124 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46993000 1923.3235 10440.0252 6822.6732 73.3308 -67862.8756 -482.4596 0.0000 0.0000 21733.4380 -27352.5446 307.1262 -49085.9826 -27192.2439 309.8968 -162.0600 -152.6288 310728.0172 -0.3842 -0.2970 PRESSURE: 46993500 201.341 535.328 4.98096 535.328 811.074 23.0902 4.98096 23.0902 -183.498 GPRESSURE: 46993500 264.318 642.376 -102.88 465.273 713.225 55.44 46.1774 161.74 8.9836 PRESSAVG: 46993500 -36.4392 -26.7464 14.5765 -26.7464 19.1748 -21.3179 14.5765 -21.3179 14.9341 GPRESSAVG: 46993500 -34.9852 -26.1589 17.1651 -27.759 20.0908 -22.2116 14.9648 -20.3638 13.466 TIMING: 46993500 CPU: 51217.1, 0.00857992/step Wall: 51217.1, 0.00857992/step, 7.16542 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46993500 1835.4878 10325.6345 6840.2449 74.3068 -67695.0009 -580.2214 0.0000 0.0000 21872.6758 -27326.8724 309.0938 -49199.5482 -27157.6187 309.2518 276.3059 328.8424 309594.8806 -0.7767 -0.4762 LDB: ============= START OF LOAD BALANCING ============== 51222.8 LDB: ============== END OF LOAD BALANCING =============== 51222.8 LDB: =============== DONE WITH MIGRATION ================ 51222.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51223.1 LDB: Largest compute 952 load 0.039096 is 13.1% of average load 0.299046 LDB: Average compute 0.010217 is 3.4% of average load 0.299046 LDB: TIME 51223.1 LOAD: AVG 0.299046 MAX 0.348309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51223.1 LOAD: AVG 0.299046 MAX 0.348309 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51223.1 LOAD: AVG 0.299046 MAX 0.315344 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51223.1 LDB: =============== DONE WITH MIGRATION ================ 51223.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46994000 209.719 131.83 -183.938 131.83 -198.349 251.716 -183.938 251.716 -494.777 GPRESSURE: 46994000 432.709 236.492 -172.388 18.6521 -208.955 122.299 -176.085 238.236 -654.932 PRESSAVG: 46994000 -42.4091 -8.53731 19.6259 -8.53731 2.07646 10.4123 19.6259 10.4123 -27.3937 GPRESSAVG: 46994000 -41.7191 -6.97675 18.4373 -8.43074 1.88714 11.9386 19.3068 9.42911 -27.0461 TIMING: 46994000 CPU: 51221.4, 0.00866221/step Wall: 51221.4, 0.00866221/step, 7.23295 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46994000 1863.1556 10350.2767 6778.1875 78.7496 -67781.2081 -605.7740 0.0000 0.0000 21936.9768 -27379.6358 310.0025 -49316.6126 -27211.3980 308.5085 -161.1354 -143.7261 310788.1421 -22.5754 -22.2927 PRESSURE: 46994500 -351.493 107.422 -142.949 107.422 -22.6678 155.184 -142.949 155.184 108.862 GPRESSURE: 46994500 -338.2 37.2173 -108.866 -100.554 93.0372 181.432 51.3716 231.407 -68.3906 PRESSAVG: 46994500 22.4827 -58.8791 -35.269 -58.8791 61.251 0.621102 -35.269 0.621102 0.138806 GPRESSAVG: 46994500 23.578 -59.8173 -35.366 -57.3128 62.7293 0.78729 -33.2928 -0.236703 -0.179485 TIMING: 46994500 CPU: 51225.7, 0.00846478/step Wall: 51225.7, 0.00846478/step, 7.06692 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46994500 1869.2648 10264.9215 6875.7435 72.6044 -67557.0467 -562.2317 0.0000 0.0000 21804.3119 -27232.4325 308.1277 -49036.7444 -27057.5832 309.0206 -88.4330 -104.5179 311478.3689 27.9575 28.7093 WRITING COORDINATES TO DCD FILE AT STEP 46995000 WRITING COORDINATES TO RESTART FILE AT STEP 46995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46995000 -241.524 -90.7044 -55.1936 -90.7044 7.92726 -197.158 -55.1936 -197.158 981.96 GPRESSURE: 46995000 -192.18 -104.072 -42.4246 -134.052 79.0184 -178.566 -225.835 -29.0996 918.736 PRESSAVG: 46995000 -92.6963 -65.5607 20.1816 -65.5607 100.584 36.8555 20.1816 36.8555 10.9096 GPRESSAVG: 46995000 -92.9542 -63.2801 18.0388 -69.532 100.795 35.8239 18.9788 38.1145 11.1862 TIMING: 46995000 CPU: 51230, 0.00873028/step Wall: 51230, 0.00873028/step, 7.28736 hours remaining, 3851.933594 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: 46995000 1891.0349 10363.6945 6888.3800 71.3126 -67631.7173 -621.8117 0.0000 0.0000 21801.7070 -27237.3999 308.0909 -49039.1070 -27067.6383 310.0118 249.4545 268.5250 311512.6607 6.2657 6.3425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46995000 PRESSURE: 46995500 -281.96 432.744 30.5507 432.744 -736.673 68.7552 30.5507 68.7552 224.416 GPRESSURE: 46995500 -354.558 431.621 -68.7338 433.531 -419.138 173.235 -30.3234 135.53 33.4801 PRESSAVG: 46995500 -107.327 3.3747 63.5285 3.3747 87.0352 -10.5009 63.5285 -10.5009 -6.78778 GPRESSAVG: 46995500 -105.984 4.09366 63.9842 4.9409 87.523 -10.1172 64.9224 -9.48507 -6.32461 TIMING: 46995500 CPU: 51234.3, 0.00852168/step Wall: 51234.3, 0.00852168/step, 7.11205 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46995500 1886.8376 10401.7220 6853.6200 81.6807 -67819.0587 -576.3273 0.0000 0.0000 21550.6891 -27620.8365 304.5437 -49171.5257 -27467.8178 308.0149 -264.7391 -246.7386 311005.5734 -9.0266 -8.2620 LDB: ============= START OF LOAD BALANCING ============== 51236.5 LDB: ============== END OF LOAD BALANCING =============== 51236.5 LDB: =============== DONE WITH MIGRATION ================ 51236.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51236.9 LDB: Largest compute 94 load 0.040300 is 13.5% of average load 0.298253 LDB: Average compute 0.010230 is 3.4% of average load 0.298253 LDB: TIME 51236.9 LOAD: AVG 0.298253 MAX 0.326044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51236.9 LOAD: AVG 0.298253 MAX 0.326044 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51236.9 LOAD: AVG 0.298253 MAX 0.314203 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51236.9 LDB: =============== DONE WITH MIGRATION ================ 51236.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46996000 -600.607 -152.532 188.007 -152.532 -193.225 292.216 188.007 292.216 -177.092 GPRESSURE: 46996000 -505.064 -24.8022 278.158 -114.468 -182.911 302.146 145.503 243.958 -219.036 PRESSAVG: 46996000 -63.4207 3.58549 -45.2252 3.58549 64.966 25.0071 -45.2252 25.0071 -9.99384 GPRESSAVG: 46996000 -62.9017 2.11291 -45.9999 4.97635 62.0226 26.3684 -44.4235 24.9907 -10.618 TIMING: 46996000 CPU: 51238.5, 0.00850776/step Wall: 51238.5, 0.00850776/step, 7.09925 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46996000 1870.9322 10459.3116 6864.2477 79.5013 -67490.7845 -825.3580 0.0000 0.0000 21812.2352 -27229.9145 308.2397 -49042.1497 -27067.0133 308.7050 -323.6412 -302.3369 311915.5004 -2.8162 -3.8324 PRESSURE: 46996500 -496.569 -224.875 128.471 -224.875 50.5621 -67.2077 128.471 -67.2077 -822.01 GPRESSURE: 46996500 -358.974 28.4605 168.929 -236.453 34.6284 -126.089 158.407 -17.0718 -823.375 PRESSAVG: 46996500 -89.5264 -18.1391 -2.5756 -18.1391 91.5959 46.8457 -2.5756 46.8457 2.30159 GPRESSAVG: 46996500 -89.7051 -18.7806 -3.72307 -18.3987 90.8584 45.1643 -4.02202 49.0362 -0.729663 TIMING: 46996500 CPU: 51242.8, 0.00849939/step Wall: 51242.8, 0.00849939/step, 7.09109 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46996500 1851.4766 10299.5724 6794.6023 77.7102 -67774.5893 -482.7353 0.0000 0.0000 22023.2598 -27210.7033 311.2218 -49233.9631 -27037.1111 309.9441 -422.6721 -382.5736 310980.6653 1.4570 0.1412 PRESSURE: 46997000 267.36 -153.301 114.692 -153.301 330.67 233.361 114.692 233.361 67.1261 GPRESSURE: 46997000 331.285 -213.603 138.893 39.8663 326.195 64.1283 -79.0271 322.993 61.7553 PRESSAVG: 46997000 -71.4872 2.62709 21.3674 2.62709 37.0355 -12.696 21.3674 -12.696 9.05504 GPRESSAVG: 46997000 -71.9484 3.79701 19.0842 1.25807 37.8565 -14.3305 21.7781 -11.1516 9.62917 TIMING: 46997000 CPU: 51247, 0.00851088/step Wall: 51247, 0.00851088/step, 7.0995 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46997000 1916.6767 10371.2204 6874.1755 83.3780 -67643.3872 -637.1527 0.0000 0.0000 22095.5202 -26939.5691 312.2430 -49035.0893 -26763.4131 311.2133 221.7186 239.7450 312036.1306 -8.4656 -8.1543 LDB: ============= START OF LOAD BALANCING ============== 51250.1 LDB: ============== END OF LOAD BALANCING =============== 51250.1 LDB: =============== DONE WITH MIGRATION ================ 51250.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51250.5 LDB: Largest compute 754 load 0.042232 is 14.2% of average load 0.297473 LDB: Average compute 0.010205 is 3.4% of average load 0.297473 LDB: TIME 51250.5 LOAD: AVG 0.297473 MAX 0.320282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51250.5 LOAD: AVG 0.297473 MAX 0.320282 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51250.5 LOAD: AVG 0.297473 MAX 0.313528 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51250.5 LDB: =============== DONE WITH MIGRATION ================ 51250.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46997500 106.809 -314.089 -343.603 -314.089 258.533 150.356 -343.603 150.356 -186.56 GPRESSURE: 46997500 46.3975 -110.242 -438.157 -21.7814 401.967 31.3058 -325.153 140.643 -168.771 PRESSAVG: 46997500 28.6828 -122.261 17.0443 -122.261 -27.6402 -5.12531 17.0443 -5.12531 29.2542 GPRESSAVG: 46997500 29.2855 -121.751 18.8904 -121.055 -29.6093 -5.35215 16.4247 -5.99353 29.0573 TIMING: 46997500 CPU: 51251.3, 0.00855357/step Wall: 51251.3, 0.00855357/step, 7.13391 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46997500 1885.6222 10369.8629 6812.5268 84.4256 -67860.9897 -443.8671 0.0000 0.0000 22122.3035 -27030.1158 312.6214 -49152.4193 -26847.6568 311.5455 59.5938 93.1979 311876.6218 10.0989 9.5778 PRESSURE: 46998000 -511.986 417.542 -172.986 417.542 -332.107 -71.2511 -172.986 -71.2511 179.188 GPRESSURE: 46998000 -478.751 396.208 -187.107 210.136 -239.145 145.65 -256.698 -271.875 54.0287 PRESSAVG: 46998000 -35.3205 -2.12083 24.5618 -2.12083 -12.8096 -25.0878 24.5618 -25.0878 -9.86882 GPRESSAVG: 46998000 -35.3519 -3.23829 23.0213 -2.49316 -12.4111 -26.7344 24.2261 -26.8673 -9.85613 TIMING: 46998000 CPU: 51255.6, 0.00847696/step Wall: 51255.6, 0.00847696/step, 7.06884 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46998000 1896.0377 10522.1153 6884.1244 89.0639 -67354.5185 -786.8065 0.0000 0.0000 22066.2001 -26683.7837 311.8286 -48749.9838 -26510.0595 312.3842 -221.6350 -221.2894 312187.9444 -19.3330 -19.2064 PRESSURE: 46998500 293.234 20.8184 156.146 20.8184 629.848 -64.484 156.146 -64.484 113.168 GPRESSURE: 46998500 331.106 77.7138 202.959 -86.017 586.704 -109.17 248.542 -130.974 113.934 PRESSAVG: 46998500 46.1056 -3.75613 14.759 -3.75613 -29.0626 -98.7235 14.759 -98.7235 15.7261 GPRESSAVG: 46998500 45.3878 -4.29899 14.2982 -3.47392 -27.619 -98.3352 14.2972 -98.1173 14.6396 TIMING: 46998500 CPU: 51259.8, 0.00847481/step Wall: 51259.8, 0.00847481/step, 7.06588 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46998500 1843.3881 10430.2563 6840.7172 93.6752 -67621.4582 -494.5579 0.0000 0.0000 22032.6615 -26875.3178 311.3547 -48907.9793 -26702.1278 313.4730 345.4167 343.9147 311835.2127 10.9230 10.8028 LDB: ============= START OF LOAD BALANCING ============== 51263.7 LDB: ============== END OF LOAD BALANCING =============== 51263.7 LDB: =============== DONE WITH MIGRATION ================ 51263.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51264.1 LDB: Largest compute 131 load 0.042582 is 14.3% of average load 0.298551 LDB: Average compute 0.010232 is 3.4% of average load 0.298551 LDB: TIME 51264.1 LOAD: AVG 0.298551 MAX 0.322334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51264.1 LOAD: AVG 0.298551 MAX 0.322334 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51264.1 LOAD: AVG 0.298551 MAX 0.314367 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51264.1 LDB: =============== DONE WITH MIGRATION ================ 51264.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46999000 138.049 210.991 -308.588 210.991 -132.577 -66.4931 -308.588 -66.4931 -811.893 GPRESSURE: 46999000 226.949 54.609 -212.067 138.777 -160.893 -76.6732 -356.543 95.1278 -802.98 PRESSAVG: 46999000 26.1085 32.2442 46.2082 32.2442 -24.3634 -48.4709 46.2082 -48.4709 20.1206 GPRESSAVG: 46999000 25.0807 31.7116 45.9801 33.9705 -25.4212 -48.9865 47.7371 -47.242 21.6884 TIMING: 46999000 CPU: 51264.1, 0.00852307/step Wall: 51264.1, 0.00852307/step, 7.10493 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46999000 1871.2956 10458.6565 6819.1772 88.9179 -67658.0862 -586.0384 0.0000 0.0000 22153.0028 -26853.0746 313.0553 -49006.0774 -26691.5815 311.4267 -268.8071 -245.6415 311818.5227 7.2886 7.1160 PRESSURE: 46999500 -665.764 133.233 51.6411 133.233 471.868 -543.994 51.6411 -543.994 355.352 GPRESSURE: 46999500 -507.645 7.28008 78.1294 199.642 468.342 -711.106 155.836 -408.43 251.982 PRESSAVG: 46999500 33.4994 -14.0568 -29.2484 -14.0568 -67.3374 -53.341 -29.2484 -53.341 7.69736 GPRESSAVG: 46999500 32.9052 -12.7943 -29.4871 -13.4705 -66.6198 -54.2825 -29.3304 -53.9982 7.80067 TIMING: 46999500 CPU: 51268.3, 0.00852268/step Wall: 51268.3, 0.00852268/step, 7.10342 hours remaining, 3851.933594 MB of memory in use. ENERGY: 46999500 1842.3028 10345.1868 6869.7975 79.3727 -67558.3668 -639.0901 0.0000 0.0000 22032.1417 -27028.6555 311.3473 -49060.7972 -26850.3631 311.6293 53.8188 70.8931 310631.8181 -8.7136 -8.6380 WRITING COORDINATES TO DCD FILE AT STEP 47000000 WRITING COORDINATES TO RESTART FILE AT STEP 47000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47000000 -500.682 405.723 -325.591 405.723 324.952 -40.1432 -325.591 -40.1432 190.691 GPRESSURE: 47000000 -457.343 353.055 -276.286 320.881 138.998 48.986 -261.167 28.5858 290.028 PRESSAVG: 47000000 54.1019 23.0951 4.10272 23.0951 -26.5445 -78.5375 4.10272 -78.5375 21.4249 GPRESSAVG: 47000000 50.7011 23.9159 2.92426 20.9988 -23.7581 -79.0345 2.44485 -77.818 20.8276 TIMING: 47000000 CPU: 51272.6, 0.0086132/step Wall: 51272.6, 0.0086132/step, 7.17767 hours remaining, 3851.933594 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: 47000000 1836.9374 10217.4086 6891.2369 92.5294 -67477.2342 -680.4414 0.0000 0.0000 21843.0557 -27276.5075 308.6753 -49119.5633 -27103.0010 309.6667 4.9871 -9.4393 311708.3774 16.3274 15.9235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000000 LDB: ============= START OF LOAD BALANCING ============== 51277.4 LDB: ============== END OF LOAD BALANCING =============== 51277.4 LDB: =============== DONE WITH MIGRATION ================ 51277.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51277.7 LDB: Largest compute 952 load 0.041989 is 14.1% of average load 0.298159 LDB: Average compute 0.010236 is 3.4% of average load 0.298159 LDB: TIME 51277.7 LOAD: AVG 0.298159 MAX 0.322462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51277.7 LOAD: AVG 0.298159 MAX 0.322462 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51277.7 LOAD: AVG 0.298159 MAX 0.314397 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51277.8 LDB: =============== DONE WITH MIGRATION ================ 51277.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47000500 -18.6948 307.96 19.889 307.96 300.756 -199.342 19.889 -199.342 -277.019 GPRESSURE: 47000500 125.907 195.909 -132.339 252.723 292.684 -158.32 -41.1961 -347.391 -298.575 PRESSAVG: 47000500 5.5058 16.668 11.349 16.668 -17.3707 -54.6163 11.349 -54.6163 10.0569 GPRESSAVG: 47000500 5.84755 16.0712 12.3154 15.5935 -17.4589 -53.533 8.90852 -56.9787 11.3416 TIMING: 47000500 CPU: 51276.9, 0.00851559/step Wall: 51276.9, 0.00851559/step, 7.09514 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47000500 1859.0629 10324.6010 6849.1525 85.3501 -67856.0259 -688.6099 0.0000 0.0000 22146.5429 -27279.9264 312.9640 -49426.4693 -27103.7204 309.7869 1.6804 40.0052 310456.4047 -0.6027 -0.0899 PRESSURE: 47001000 549.662 -169.354 110.206 -169.354 -41.7205 443.446 110.206 443.446 190.984 GPRESSURE: 47001000 456.973 -116.05 173.914 -221.531 -7.37311 336.075 87.5432 318.032 272.241 PRESSAVG: 47001000 34.5248 48.7299 21.4218 48.7299 -27.1845 -77.7468 21.4218 -77.7468 -4.7945 GPRESSAVG: 47001000 34.1758 47.8167 22.4112 48.871 -27.7694 -75.7142 21.8588 -76.8373 -2.9468 TIMING: 47001000 CPU: 51281.1, 0.00850868/step Wall: 51281.1, 0.00850868/step, 7.08821 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47001000 1795.2385 10411.3640 6863.6717 78.6407 -67760.2599 -647.1714 0.0000 0.0000 21831.8960 -27426.6203 308.5175 -49258.5163 -27254.9264 309.3924 232.9753 240.6136 310047.4594 0.8486 1.1532 PRESSURE: 47001500 -514.13 -32.5701 193.364 -32.5701 161.968 -327.612 193.364 -327.612 -358.97 GPRESSURE: 47001500 -471.33 -195.688 90.7907 -132.074 41.2065 -202.126 156.041 -280.898 -146.627 PRESSAVG: 47001500 3.92946 16.4881 59.2736 16.4881 -22.0162 -50.8127 59.2736 -50.8127 39.3789 GPRESSAVG: 47001500 2.82444 16.807 59.1627 17.8453 -22.7454 -49.2667 60.3678 -49.9461 38.7374 TIMING: 47001500 CPU: 51285.4, 0.00853406/step Wall: 51285.4, 0.00853406/step, 7.10816 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47001500 1868.3094 10397.3691 6851.7584 79.2956 -67888.3054 -463.5133 0.0000 0.0000 21855.4178 -27299.6685 308.8499 -49155.0863 -27127.3105 309.5417 -237.0440 -192.2501 311247.2474 7.0974 6.2721 LDB: ============= START OF LOAD BALANCING ============== 51291 LDB: ============== END OF LOAD BALANCING =============== 51291 LDB: =============== DONE WITH MIGRATION ================ 51291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51291.4 LDB: Largest compute 952 load 0.042643 is 14.3% of average load 0.298673 LDB: Average compute 0.010263 is 3.4% of average load 0.298673 LDB: TIME 51291.4 LOAD: AVG 0.298673 MAX 0.319023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51291.4 LOAD: AVG 0.298673 MAX 0.319023 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51291.4 LOAD: AVG 0.298673 MAX 0.314781 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51291.4 LDB: =============== DONE WITH MIGRATION ================ 51291.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47002000 83.1144 138.276 -148.17 138.276 -135.334 -21.0442 -148.17 -21.0442 1.41615 GPRESSURE: 47002000 -47.2954 311.325 -173.138 72.4718 -24.9931 174.801 -65.2211 -25.709 32.6895 PRESSAVG: 47002000 18.9947 -29.5795 18.0614 -29.5795 -1.05102 -6.41158 18.0614 -6.41158 -15.7657 GPRESSAVG: 47002000 18.4346 -29.7283 18.4652 -29.1888 -2.99459 -7.84703 17.541 -6.55478 -15.6217 TIMING: 47002000 CPU: 51289.7, 0.00852113/step Wall: 51289.7, 0.00852113/step, 7.09621 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47002000 1889.1575 10333.8587 6862.0962 76.8176 -67724.7105 -737.5099 0.0000 0.0000 21895.2120 -27405.0784 309.4123 -49300.2903 -27242.5659 309.3326 -16.9343 -13.1997 309792.7479 0.7260 -0.0606 PRESSURE: 47002500 702.651 166.737 75.1372 166.737 2.24877 -94.5061 75.1372 -94.5061 -48.5139 GPRESSURE: 47002500 623.434 360.404 77.1629 44.8817 86.5902 -286.688 -54.8307 -98.6421 2.22183 PRESSAVG: 47002500 57.9468 -14.121 -30.1933 -14.121 -44.9037 -47.5963 -30.1933 -47.5963 0.492116 GPRESSAVG: 47002500 58.3954 -15.1761 -30.2613 -14.1427 -45.5864 -47.4848 -29.4548 -45.2099 2.45253 TIMING: 47002500 CPU: 51293.9, 0.00851692/step Wall: 51293.9, 0.00851692/step, 7.09152 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47002500 1877.3041 10333.2872 6874.3909 79.7681 -67576.8932 -692.4137 0.0000 0.0000 22017.4924 -27087.0642 311.1403 -49104.5565 -26911.8616 310.3873 218.7954 237.4154 312626.3364 4.5118 5.0872 PRESSURE: 47003000 543.282 -183.251 -40.7812 -183.251 98.9153 -230.262 -40.7812 -230.262 -182.264 GPRESSURE: 47003000 397.34 -88.6718 -62.8969 35.8956 266.354 -238.133 -181.838 -184.697 -83.5894 PRESSAVG: 47003000 56.761 -6.10308 -33.3823 -6.10308 -31.5532 -61.4101 -33.3823 -61.4101 6.78862 GPRESSAVG: 47003000 58.1286 -5.06581 -32.1813 -5.97087 -30.0976 -61.6681 -34.0579 -59.6661 5.12017 TIMING: 47003000 CPU: 51298.1, 0.00846158/step Wall: 51298.1, 0.00846158/step, 7.04426 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47003000 1864.6899 10386.4139 6937.1623 81.5701 -67787.2676 -526.6658 0.0000 0.0000 21943.5806 -27100.5165 310.0958 -49044.0972 -26922.9744 311.7046 153.3111 193.3684 310088.2485 10.6655 11.0504 PRESSURE: 47003500 256.165 -236.116 272.22 -236.116 73.5886 115.102 272.22 115.102 -32.6971 GPRESSURE: 47003500 273.322 -181.461 199.419 -303.028 139.504 -35.6306 255.033 319.225 -56.7193 PRESSAVG: 47003500 53.9238 -14.875 26.9487 -14.875 40.3263 15.0467 26.9487 15.0467 4.45841 GPRESSAVG: 47003500 55.4466 -13.7418 24.4469 -15.6022 40.1321 15.6443 29.144 14.4009 3.839 TIMING: 47003500 CPU: 51302.4, 0.00851391/step Wall: 51302.4, 0.00851391/step, 7.08665 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47003500 1873.0386 10330.9884 6903.0878 81.3525 -67578.0481 -724.5829 0.0000 0.0000 21951.7864 -27162.3773 310.2118 -49114.1637 -26987.0964 310.3876 99.0189 118.7023 310835.5164 32.9029 33.1392 LDB: ============= START OF LOAD BALANCING ============== 51304.6 LDB: ============== END OF LOAD BALANCING =============== 51304.6 LDB: =============== DONE WITH MIGRATION ================ 51304.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51305 LDB: Largest compute 952 load 0.041278 is 13.8% of average load 0.299537 LDB: Average compute 0.010256 is 3.4% of average load 0.299537 LDB: TIME 51305 LOAD: AVG 0.299537 MAX 0.324601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51305 LOAD: AVG 0.299537 MAX 0.324601 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51305 LOAD: AVG 0.299537 MAX 0.315846 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51305 LDB: =============== DONE WITH MIGRATION ================ 51305 Info: useSync: 1 useProxySync: 0 PRESSURE: 47004000 -275.555 231.361 303.213 231.361 498.483 38.9451 303.213 38.9451 -980.521 GPRESSURE: 47004000 -235.776 102.874 300.734 177.874 337.217 273.506 167.154 -95.645 -830.198 PRESSAVG: 47004000 23.2603 -49.2422 -6.06846 -49.2422 -10.5232 -62.5607 -6.06846 -62.5607 22.2161 GPRESSAVG: 47004000 24.8243 -50.8792 -5.504 -47.6708 -11.2809 -60.5745 -6.82901 -62.6125 21.8142 TIMING: 47004000 CPU: 51306.7, 0.00855853/step Wall: 51306.7, 0.00855853/step, 7.1226 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47004000 1887.9721 10415.8237 6867.1795 100.9500 -67562.6789 -642.9326 0.0000 0.0000 22030.8401 -26902.8462 311.3289 -48933.6863 -26722.1417 311.0601 -252.5308 -242.9189 310820.0221 11.6511 11.7859 PRESSURE: 47004500 -262.098 -61.3538 -49.946 -61.3538 407.614 585.799 -49.946 585.799 -331.687 GPRESSURE: 47004500 -66.3649 -169.417 -96.7959 -32.5011 217.489 500.979 54.6758 468.305 -372.548 PRESSAVG: 47004500 50.3422 6.59279 40.8131 6.59279 -51.6979 -35.0872 40.8131 -35.0872 7.41599 GPRESSAVG: 47004500 48.8205 5.94123 40.4047 5.5143 -51.8886 -37.665 41.8339 -34.0984 7.21967 TIMING: 47004500 CPU: 51310.9, 0.00848869/step Wall: 51310.9, 0.00848869/step, 7.0633 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47004500 1831.9920 10250.8612 6861.1637 83.9075 -67554.0952 -729.3438 0.0000 0.0000 22073.2141 -27182.3004 311.9277 -49255.5146 -27006.5409 310.9589 -62.0571 -73.8079 311653.7250 2.0201 1.3839 WRITING COORDINATES TO DCD FILE AT STEP 47005000 WRITING COORDINATES TO RESTART FILE AT STEP 47005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47005000 -261.091 119.514 -505.759 119.514 58.7983 184.512 -505.759 184.512 753.129 GPRESSURE: 47005000 -160.28 110.542 -228.73 114.905 146.268 131.564 -397.767 135.273 613.324 PRESSAVG: 47005000 -14.8791 15.4355 29.0963 15.4355 -21.3404 3.29913 29.0963 3.29913 14.948 GPRESSAVG: 47005000 -16.641 17.4381 30.1344 15.6543 -19.4152 5.02709 27.0682 1.32624 15.0727 TIMING: 47005000 CPU: 51315.2, 0.0085127/step Wall: 51315.2, 0.0085127/step, 7.0821 hours remaining, 3851.933594 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: 47005000 1881.3140 10403.1237 6885.0210 96.5495 -67878.1203 -457.1649 0.0000 0.0000 22044.6436 -27024.6334 311.5240 -49069.2770 -26856.0294 310.1114 183.6121 199.7707 311736.9911 -7.0905 -6.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47005000 LDB: ============= START OF LOAD BALANCING ============== 51318.3 LDB: ============== END OF LOAD BALANCING =============== 51318.3 LDB: =============== DONE WITH MIGRATION ================ 51318.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51318.6 LDB: Largest compute 952 load 0.039763 is 13.3% of average load 0.298057 LDB: Average compute 0.010211 is 3.4% of average load 0.298057 LDB: TIME 51318.6 LOAD: AVG 0.298057 MAX 0.321878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51318.6 LOAD: AVG 0.298057 MAX 0.321878 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51318.6 LOAD: AVG 0.298057 MAX 0.313943 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51318.6 LDB: =============== DONE WITH MIGRATION ================ 51318.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47005500 -621.161 24.5391 -214.525 24.5391 19.1048 405.964 -214.525 405.964 -80.9969 GPRESSURE: 47005500 -669.435 113.324 -275.677 158.19 10.8092 467.434 -153.003 249.912 -34.3546 PRESSAVG: 47005500 -10.0092 -23.9963 -29.3497 -23.9963 32.8197 81.7264 -29.3497 81.7264 3.40474 GPRESSAVG: 47005500 -8.20002 -26.062 -31.7172 -25.4998 33.7677 79.7376 -28.8591 83.3779 1.44793 TIMING: 47005500 CPU: 51319.5, 0.00857134/step Wall: 51319.5, 0.00857134/step, 7.12969 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47005500 1856.6944 10318.6644 6885.5206 79.6934 -67587.9067 -620.9008 0.0000 0.0000 21911.7836 -27156.4511 309.6465 -49068.2347 -26982.0709 310.7686 -227.6843 -230.9933 311447.0512 8.7384 9.0052 PRESSURE: 47006000 184.993 -104.806 239.263 -104.806 -163.29 -237.475 239.263 -237.475 -368.421 GPRESSURE: 47006000 26.4077 -150.699 349.532 22.2707 30.0327 -274.021 346.248 -415.241 -326.431 PRESSAVG: 47006000 -38.257 -27.0441 -17.6396 -27.0441 37.6326 25.3201 -17.6396 25.3201 -32.4434 GPRESSAVG: 47006000 -40.9888 -29.469 -18.1986 -27.017 41.3316 27.0863 -16.8855 23.3381 -32.2382 TIMING: 47006000 CPU: 51323.7, 0.00852615/step Wall: 51323.7, 0.00852616/step, 7.09092 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47006000 1859.4969 10360.3332 6894.4612 88.4936 -67436.7407 -863.8491 0.0000 0.0000 21845.1189 -27252.6860 308.7044 -49097.8050 -27079.5028 309.6203 -115.5726 -89.9968 312050.7694 -11.0226 -10.6318 PRESSURE: 47006500 9.30102 -376.85 -98.1463 -376.85 -277.84 -127.942 -98.1463 -127.942 234.801 GPRESSURE: 47006500 56.5308 -305.57 -1.29651 -443.429 -224.084 -109.413 -155.251 -219.507 161.371 PRESSAVG: 47006500 -69.2828 -6.40121 -12.3246 -6.40121 54.0253 21.5697 -12.3246 21.5697 -18.9493 GPRESSAVG: 47006500 -67.2649 -7.59188 -8.98754 -4.22104 51.7602 21.4855 -14.0866 21.3142 -18.2259 TIMING: 47006500 CPU: 51328, 0.00854326/step Wall: 51328, 0.00854326/step, 7.10396 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47006500 1805.1867 10291.9577 6860.7767 91.4021 -67848.2264 -550.2622 0.0000 0.0000 21862.4385 -27486.7269 308.9492 -49349.1654 -27308.3248 309.4008 -11.2460 -2.0609 311226.7788 -11.4023 -11.2435 LDB: ============= START OF LOAD BALANCING ============== 51331.9 LDB: ============== END OF LOAD BALANCING =============== 51331.9 LDB: =============== DONE WITH MIGRATION ================ 51331.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51332.3 LDB: Largest compute 754 load 0.041106 is 13.7% of average load 0.299668 LDB: Average compute 0.010242 is 3.4% of average load 0.299668 LDB: TIME 51332.3 LOAD: AVG 0.299668 MAX 0.33223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51332.3 LOAD: AVG 0.299668 MAX 0.33223 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51332.3 LOAD: AVG 0.299668 MAX 0.315787 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51332.3 LDB: =============== DONE WITH MIGRATION ================ 51332.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47007000 -87.5261 112.063 -216.825 112.063 -294.247 -424.576 -216.825 -424.576 138.576 GPRESSURE: 47007000 -114.541 -53.1875 -70.9601 152.326 -230.232 -486.284 -259.385 -306.827 180.177 PRESSAVG: 47007000 22.2452 -1.1002 52.8039 -1.1002 14.2925 -29.592 52.8039 -29.592 -5.0998 GPRESSAVG: 47007000 21.2831 -2.71225 51.7667 0.618555 12.875 -28.6798 52.6168 -28.0707 -3.88032 TIMING: 47007000 CPU: 51332.3, 0.00854617/step Wall: 51332.3, 0.00854617/step, 7.10519 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47007000 1883.1518 10402.2816 6848.4016 71.8326 -67555.9529 -630.2904 0.0000 0.0000 21648.4884 -27332.0874 305.9257 -48980.5759 -27162.8390 309.9346 -81.0655 -54.8651 312709.4698 10.4793 10.0926 PRESSURE: 47007500 23.7615 108.75 -92.4326 108.75 -168.432 -77.6607 -92.4326 -77.6607 -28.3183 GPRESSURE: 47007500 21.6776 314.869 -6.24156 70.831 42.2674 -202.256 0.56317 8.8123 -131.069 PRESSAVG: 47007500 -21.9023 23.4052 -36.7103 23.4052 -16.4278 5.78858 -36.7103 5.78858 -31.2476 GPRESSAVG: 47007500 -22.4054 24.0125 -37.3676 21.8708 -16.6915 3.98726 -36.1575 4.75444 -29.7636 TIMING: 47007500 CPU: 51336.6, 0.00854594/step Wall: 51336.6, 0.00854594/step, 7.10381 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47007500 1916.9328 10371.6591 6878.8565 91.2986 -67682.2515 -613.5490 0.0000 0.0000 21835.9202 -27201.1334 308.5744 -49037.0536 -27045.0221 309.2758 -57.6629 -22.3748 311524.2014 -23.1926 -22.9535 PRESSURE: 47008000 -170.327 272.043 -12.9897 272.043 169.874 106.865 -12.9897 106.865 -109.922 GPRESSURE: 47008000 -152.678 163.265 -34.6615 298.868 127.888 218.924 13.0654 80.7125 -81.5943 PRESSAVG: 47008000 -99.2787 3.40749 -20.6534 3.40749 48.4092 -36.5055 -20.6534 -36.5055 5.49912 GPRESSAVG: 47008000 -100.345 3.39033 -20.9487 1.82218 48.765 -35.5543 -18.6874 -34.2012 4.92977 TIMING: 47008000 CPU: 51340.9, 0.00867946/step Wall: 51340.9, 0.00867946/step, 7.21359 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47008000 1866.3694 10370.4230 6842.5708 78.7110 -67665.3856 -529.5546 0.0000 0.0000 22060.1196 -26976.7465 311.7427 -49036.8662 -26804.8578 310.3512 -36.7920 -35.4615 312173.3239 -15.1235 -15.5502 LDB: ============= START OF LOAD BALANCING ============== 51345.7 LDB: ============== END OF LOAD BALANCING =============== 51345.7 LDB: =============== DONE WITH MIGRATION ================ 51345.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51346.1 LDB: Largest compute 952 load 0.040008 is 13.4% of average load 0.298589 LDB: Average compute 0.010214 is 3.4% of average load 0.298589 LDB: TIME 51346.1 LOAD: AVG 0.298589 MAX 0.325669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51346.1 LOAD: AVG 0.298589 MAX 0.325669 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51346.1 LOAD: AVG 0.298589 MAX 0.314949 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51346.1 LDB: =============== DONE WITH MIGRATION ================ 51346.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47008500 -27.8531 -144.788 -212.788 -144.788 455.415 44.9473 -212.788 44.9473 -398.273 GPRESSURE: 47008500 64.5422 -238.845 -169.882 -89.9546 324.366 183.935 -104.683 -17.3514 -333.014 PRESSAVG: 47008500 7.30403 4.46118 22.6983 4.46118 13.3461 -1.53122 22.6983 -1.53122 -14.2805 GPRESSAVG: 47008500 9.31537 3.54258 21.8198 3.85865 12.8673 -2.69013 22.4783 -0.432716 -13.9525 TIMING: 47008500 CPU: 51345.2, 0.00864626/step Wall: 51345.2, 0.00864626/step, 7.1848 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47008500 1915.4241 10410.9722 6818.1040 82.6599 -67754.4147 -632.6254 0.0000 0.0000 21835.5002 -27324.3798 308.5685 -49159.8801 -27149.0401 311.1420 9.7631 18.6314 310864.5842 2.1232 2.7434 PRESSURE: 47009000 71.7693 -10.5117 31.4269 -10.5117 -57.2595 -78.4141 31.4269 -78.4141 -640.108 GPRESSURE: 47009000 -8.16831 -74.2974 63.1 -6.17584 -15.0879 24.2387 -31.0374 12.8563 -557.483 PRESSAVG: 47009000 5.0489 34.4862 -33.9449 34.4862 30.6847 14.345 -33.9449 14.345 -6.84954 GPRESSAVG: 47009000 4.91674 37.4148 -34.9382 32.6325 30.8667 15.364 -35.6327 14.5644 -6.32193 TIMING: 47009000 CPU: 51349.5, 0.00857385/step Wall: 51349.5, 0.00857385/step, 7.12344 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47009000 1871.9672 10344.8964 6887.1374 86.3080 -68002.4887 -552.9084 0.0000 0.0000 21764.7211 -27600.3671 307.5683 -49365.0882 -27429.2372 309.1924 -208.5328 -193.5798 310398.7397 9.6280 9.8205 PRESSURE: 47009500 60.6168 -59.0292 137.581 -59.0292 78.4667 -6.82794 137.581 -6.82794 -407.377 GPRESSURE: 47009500 127.32 24.8633 138.646 -123.553 -24.7912 32.2211 166.852 -53.4487 -339.098 PRESSAVG: 47009500 -48.4615 -20.8132 12.5514 -20.8132 -9.65149 -44.2581 12.5514 -44.2581 -2.18605 GPRESSAVG: 47009500 -47.6876 -21.2014 13.0901 -20.1768 -9.28159 -44.4139 10.7665 -43.8118 -2.05209 TIMING: 47009500 CPU: 51353.8, 0.00859623/step Wall: 51353.8, 0.00859623/step, 7.14084 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47009500 1904.0998 10467.0022 6898.7288 83.0490 -68183.3458 -398.9310 0.0000 0.0000 21818.8891 -27410.5079 308.3337 -49229.3970 -27242.5786 308.5540 -89.4311 -78.8565 311297.3349 -20.0997 -19.6738 LDB: ============= START OF LOAD BALANCING ============== 51359.5 LDB: ============== END OF LOAD BALANCING =============== 51359.5 LDB: =============== DONE WITH MIGRATION ================ 51359.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51359.8 LDB: Largest compute 754 load 0.043725 is 14.6% of average load 0.298752 LDB: Average compute 0.010236 is 3.4% of average load 0.298752 LDB: TIME 51359.8 LOAD: AVG 0.298752 MAX 0.325913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51359.8 LOAD: AVG 0.298752 MAX 0.325913 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51359.8 LOAD: AVG 0.298752 MAX 0.314521 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51359.8 LDB: =============== DONE WITH MIGRATION ================ 51359.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47010000 WRITING COORDINATES TO RESTART FILE AT STEP 47010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47010000 229.13 -375.372 -272.167 -375.372 -222.227 -35.2374 -272.167 -35.2374 428.589 GPRESSURE: 47010000 283.36 -277.76 -288.574 -236.18 -52.1915 -2.99698 -179.298 200.143 277.948 PRESSAVG: 47010000 -63.8183 -54.4236 -26.9492 -54.4236 50.4722 2.47959 -26.9492 2.47959 -6.9422 GPRESSAVG: 47010000 -64.308 -53.4954 -27.0335 -55.0621 50.8221 1.72935 -26.9704 3.21538 -8.42183 TIMING: 47010000 CPU: 51358.1, 0.00863189/step Wall: 51358.1, 0.00863189/step, 7.16927 hours remaining, 3851.933594 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: 47010000 1846.7719 10342.0870 6853.5703 87.5573 -67947.3328 -540.4630 0.0000 0.0000 21840.2894 -27517.5199 308.6362 -49357.8093 -27351.4373 308.5652 145.1639 169.7057 310556.5744 -6.7628 -7.3026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47010000 PRESSURE: 47010500 -220.559 132.221 -86.9362 132.221 482.86 -341.905 -86.9362 -341.905 544.656 GPRESSURE: 47010500 -170.555 232.03 13.1097 213.057 490.423 -445.463 -56.5561 -321.715 649.795 PRESSAVG: 47010500 -37.5738 1.41822 -10.4328 1.41822 49.0173 11.0687 -10.4328 11.0687 12.0656 GPRESSAVG: 47010500 -38.8331 3.7268 -11.0564 2.096 47.094 10.9037 -11.9553 8.17833 14.1175 TIMING: 47010500 CPU: 51362.4, 0.00852676/step Wall: 51362.4, 0.00852676/step, 7.08076 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47010500 1840.0763 10351.0245 6877.8580 82.4358 -67960.9250 -417.1198 0.0000 0.0000 21702.9037 -27523.7466 306.6947 -49226.6503 -27354.6948 308.6526 268.9858 323.2213 310258.8540 7.8364 7.4595 PRESSURE: 47011000 304.693 -113.781 69.8686 -113.781 38.1538 171.421 69.8686 171.421 413.377 GPRESSURE: 47011000 315.549 -65.1938 57.0181 -88.9021 62.3437 99.619 -141.182 209.308 401.275 PRESSAVG: 47011000 -46.6857 -1.15081 15.01 -1.15081 47.9721 41.788 15.01 41.788 -23.7102 GPRESSAVG: 47011000 -46.2496 1.01959 12.82 -2.0623 50.7396 42.9729 13.8389 40.5795 -26.1512 TIMING: 47011000 CPU: 51366.6, 0.00852017/step Wall: 51366.6, 0.00852017/step, 7.07411 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47011000 1867.0764 10419.7531 6841.8396 81.4831 -67898.4463 -511.5755 0.0000 0.0000 21803.8285 -27396.0411 308.1209 -49199.8696 -27221.7143 308.6056 252.0744 259.7225 310695.5643 -7.4746 -7.2204 PRESSURE: 47011500 -176.204 342.559 -304.164 342.559 -424.5 -218.55 -304.164 -218.55 239.946 GPRESSURE: 47011500 -167.114 260.871 -188.504 215.934 -324.466 -394.072 -314.202 -284.533 288.13 PRESSAVG: 47011500 -14.1431 -25.8924 27.8211 -25.8924 20.3848 -14.64 27.8211 -14.64 -2.06421 GPRESSAVG: 47011500 -13.2869 -25.8718 27.7646 -28.4262 20.7775 -15.5775 28.9332 -12.9927 -1.62312 TIMING: 47011500 CPU: 51370.9, 0.00849865/step Wall: 51370.9, 0.00849865/step, 7.05506 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47011500 1889.2545 10367.4536 6831.0948 75.2305 -67463.1406 -769.4498 0.0000 0.0000 21966.2757 -27103.2813 310.4165 -49069.5570 -26929.8367 310.3480 -120.2527 -67.8167 311939.0969 1.3925 1.9558 LDB: ============= START OF LOAD BALANCING ============== 51373.1 LDB: ============== END OF LOAD BALANCING =============== 51373.1 LDB: =============== DONE WITH MIGRATION ================ 51373.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51373.5 LDB: Largest compute 952 load 0.039894 is 13.3% of average load 0.299136 LDB: Average compute 0.010221 is 3.4% of average load 0.299136 LDB: TIME 51373.5 LOAD: AVG 0.299136 MAX 0.326879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51373.5 LOAD: AVG 0.299136 MAX 0.326879 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51373.5 LOAD: AVG 0.299136 MAX 0.315181 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51373.5 LDB: =============== DONE WITH MIGRATION ================ 51373.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47012000 345.285 -206.786 19.3963 -206.786 177.003 -127.16 19.3963 -127.16 123.271 GPRESSURE: 47012000 444.374 -179.192 24.2337 70.491 167.887 -191.505 32.8909 -80.9351 9.97785 PRESSAVG: 47012000 -25.9587 0.386391 45.7539 0.386391 -7.77746 -45.4222 45.7539 -45.4222 34.4024 GPRESSAVG: 47012000 -25.8293 4.3021 45.5917 0.905418 -9.61618 -47.0105 47.1773 -46.3899 32.9293 TIMING: 47012000 CPU: 51375.1, 0.00849505/step Wall: 51375.1, 0.00849505/step, 7.05089 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47012000 1856.6783 10406.1572 6884.1438 89.0232 -67770.3176 -630.6765 0.0000 0.0000 21831.5518 -27333.4398 308.5127 -49164.9917 -27150.7839 310.9857 215.1860 207.4131 310374.4904 0.2221 -0.8387 PRESSURE: 47012500 -16.6955 -22.0534 -19.1997 -22.0534 189.579 280.484 -19.1997 280.484 124.454 GPRESSURE: 47012500 54.1554 22.1451 -141.071 -31.4453 275.886 346.187 109.615 219.364 25.9992 PRESSAVG: 47012500 57.9632 24.8636 36.3717 24.8636 -13.7604 12.0741 36.3717 12.0741 -9.93648 GPRESSAVG: 47012500 58.0216 24.0362 34.3836 22.5047 -13.6569 12.8512 36.0412 12.6323 -11.074 TIMING: 47012500 CPU: 51379.4, 0.00848951/step Wall: 51379.4, 0.00848951/step, 7.04512 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47012500 1834.0841 10357.4951 6848.7227 87.0788 -67468.8148 -780.0589 0.0000 0.0000 21961.5175 -27159.9755 310.3493 -49121.4929 -26999.7120 310.4540 99.1125 118.6801 309976.1246 11.4221 11.0969 PRESSURE: 47013000 -355.165 17.3697 -389.449 17.3697 -237.917 -132.926 -389.449 -132.926 -409.112 GPRESSURE: 47013000 -163.643 -69.0304 -334.675 34.0367 -257.203 74.3406 -468.855 -58.6242 -479.724 PRESSAVG: 47013000 -40.1831 3.23742 16.6505 3.23742 -14.5393 37.8979 16.6505 37.8979 -3.05297 GPRESSAVG: 47013000 -40.1132 2.28923 16.4296 2.59743 -14.6594 37.7406 18.5359 38.8457 -2.31555 TIMING: 47013000 CPU: 51383.6, 0.00852248/step Wall: 51383.6, 0.00852248/step, 7.07129 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47013000 1877.3552 10381.3862 6859.2430 82.2838 -67627.9541 -710.3817 0.0000 0.0000 22065.8842 -27072.1833 311.8242 -49138.0675 -26907.2259 310.1374 -334.0647 -300.1899 310887.4100 -19.2585 -19.0294 LDB: ============= START OF LOAD BALANCING ============== 51386.7 LDB: ============== END OF LOAD BALANCING =============== 51386.7 LDB: =============== DONE WITH MIGRATION ================ 51386.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51387.1 LDB: Largest compute 754 load 0.042180 is 14.1% of average load 0.298420 LDB: Average compute 0.010219 is 3.4% of average load 0.298420 LDB: TIME 51387.1 LOAD: AVG 0.29842 MAX 0.325699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51387.1 LOAD: AVG 0.29842 MAX 0.325699 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51387.1 LOAD: AVG 0.29842 MAX 0.314108 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51387.1 LDB: =============== DONE WITH MIGRATION ================ 51387.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47013500 -113.354 100.179 335.56 100.179 -288.225 -245.583 335.56 -245.583 -281.246 GPRESSURE: 47013500 -76.9672 -37.8258 295.725 243.047 -263.994 -410.222 127.206 -106.856 -303.687 PRESSAVG: 47013500 7.07581 41.1784 -27.5205 41.1784 0.000929897 -9.70712 -27.5205 -9.70712 -24.383 GPRESSAVG: 47013500 6.97558 40.8889 -25.4979 39.9557 0.439693 -10.9068 -31.7221 -7.69569 -24.2233 TIMING: 47013500 CPU: 51387.9, 0.00853181/step Wall: 51387.9, 0.00853181/step, 7.07785 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47013500 1864.8456 10518.6451 6815.1193 85.2705 -67494.1291 -743.0883 0.0000 0.0000 21868.1814 -27085.1554 309.0303 -48953.3368 -26913.9460 310.7428 -227.6084 -214.8828 312003.6346 -5.7688 -5.6027 PRESSURE: 47014000 -122.94 -173.571 -141.714 -173.571 45.5169 -32.0277 -141.714 -32.0277 -297.376 GPRESSURE: 47014000 -17.0452 108.563 -232.311 -164.213 112.689 -52.7254 45.873 -116.629 -389.331 PRESSAVG: 47014000 34.3391 -27.0105 11.8372 -27.0105 -3.46451 -69.4962 11.8372 -69.4962 2.47562 GPRESSAVG: 47014000 34.388 -27.0217 12.4918 -26.7785 -5.88447 -66.1595 13.4459 -68.3086 4.07863 TIMING: 47014000 CPU: 51392.2, 0.00853093/step Wall: 51392.2, 0.00853093/step, 7.07594 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47014000 1859.7182 10339.0534 6895.8774 84.8714 -67746.2651 -593.3698 0.0000 0.0000 21859.0248 -27301.0897 308.9009 -49160.1145 -27134.7845 310.2203 -124.9328 -97.8956 310920.7886 11.1168 10.8607 PRESSURE: 47014500 -43.0916 -395.922 123.973 -395.922 67.405 90.2018 123.973 90.2018 -99.8571 GPRESSURE: 47014500 -39.5863 -62.5503 27.0963 -428.613 92.4304 152.857 148.387 35.5963 -49.4158 PRESSAVG: 47014500 2.30125 -41.4218 69.0493 -41.4218 -34.8249 -0.867665 69.0493 -0.867665 -1.32555 GPRESSAVG: 47014500 1.28011 -39.1727 67.4876 -41.7985 -34.2989 -2.42358 69.1981 -0.456927 -2.50425 TIMING: 47014500 CPU: 51396.5, 0.0085567/step Wall: 51396.5, 0.0085567/step, 7.09612 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47014500 1931.3677 10312.5006 6818.1615 88.4849 -67855.5313 -699.1999 0.0000 0.0000 21975.3665 -27428.8501 310.5450 -49404.2166 -27248.1129 309.6953 -25.1812 1.1428 308955.7438 -11.2831 -11.8410 LDB: ============= START OF LOAD BALANCING ============== 51400.4 LDB: ============== END OF LOAD BALANCING =============== 51400.4 LDB: =============== DONE WITH MIGRATION ================ 51400.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51400.7 LDB: Largest compute 3186 load 0.041211 is 13.7% of average load 0.300094 LDB: Average compute 0.010258 is 3.4% of average load 0.300094 LDB: TIME 51400.7 LOAD: AVG 0.300094 MAX 0.327408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51400.7 LOAD: AVG 0.300094 MAX 0.327408 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51400.7 LOAD: AVG 0.300094 MAX 0.31578 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51400.7 LDB: =============== DONE WITH MIGRATION ================ 51400.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47015000 WRITING COORDINATES TO RESTART FILE AT STEP 47015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47015000 -284.195 90.9037 245.65 90.9037 246.085 266.065 245.65 266.065 -273.843 GPRESSURE: 47015000 -176.664 156.574 316.025 -9.88037 148.905 339.2 172.113 319.123 -347.476 PRESSAVG: 47015000 -35.0677 25.5832 -37.5521 25.5832 -28.6978 49.9329 -37.5521 49.9329 -4.75785 GPRESSAVG: 47015000 -33.2335 25.6486 -35.3235 25.5227 -29.7274 49.9009 -37.0575 50.5437 -5.44114 TIMING: 47015000 CPU: 51400.7, 0.00859859/step Wall: 51400.7, 0.00859859/step, 7.12966 hours remaining, 3851.933594 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: 47015000 1850.8368 10414.1011 6832.4437 79.7256 -67418.8020 -810.2234 0.0000 0.0000 21996.3750 -27055.5432 310.8419 -49051.9181 -26880.5317 310.4211 -103.9843 -125.0782 310478.1947 -22.8411 -22.8007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47015000 PRESSURE: 47015500 -617.611 426.347 -19.5194 426.347 -74.8694 -71.9513 -19.5194 -71.9513 -276.189 GPRESSURE: 47015500 -643.876 400.502 89.3335 303.427 63.2481 18.1966 -89.063 -207.008 -278.933 PRESSAVG: 47015500 18.4027 34.9665 -11.7489 34.9665 -36.0312 -31.1155 -11.7489 -31.1155 24.527 GPRESSAVG: 47015500 18.3217 33.6437 -10.7797 34.2416 -35.1735 -31.4263 -10.4729 -29.8823 25.9763 TIMING: 47015500 CPU: 51405, 0.00848818/step Wall: 51405, 0.00848818/step, 7.03694 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47015500 1871.5987 10320.0524 6843.4372 85.1518 -67533.6466 -758.9408 0.0000 0.0000 21900.3574 -27271.9898 309.4850 -49172.3472 -27092.7205 310.3483 -322.8898 -286.5203 311023.0402 2.2995 3.0415 PRESSURE: 47016000 -327.901 -86.4652 -271.841 -86.4652 -555.911 -1.70297 -271.841 -1.70297 -295.145 GPRESSURE: 47016000 -370.633 -66.8325 -235.357 -76.3935 -646.126 116.019 -2.15361 -44.307 -96.7519 PRESSAVG: 47016000 39.7546 16.4891 -39.2002 16.4891 -33.3547 -7.3499 -39.2002 -7.3499 8.78416 GPRESSAVG: 47016000 42.5676 15.2018 -39.6609 15.7716 -31.9184 -9.03711 -37.8873 -10.0554 6.67565 TIMING: 47016000 CPU: 51409.2, 0.00847296/step Wall: 51409.2, 0.00847296/step, 7.02314 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47016000 1897.7049 10279.4412 6837.3186 91.4414 -67879.0282 -586.8426 0.0000 0.0000 22102.9221 -27257.0426 312.3476 -49359.9648 -27079.3172 309.8444 -392.9859 -371.1704 310647.6888 5.0614 5.7750 LDB: ============= START OF LOAD BALANCING ============== 51414 LDB: ============== END OF LOAD BALANCING =============== 51414 LDB: =============== DONE WITH MIGRATION ================ 51414 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51414.4 LDB: Largest compute 143 load 0.040468 is 13.5% of average load 0.300872 LDB: Average compute 0.010251 is 3.4% of average load 0.300872 LDB: TIME 51414.4 LOAD: AVG 0.300872 MAX 0.32422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51414.4 LOAD: AVG 0.300872 MAX 0.32422 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51414.4 LOAD: AVG 0.300872 MAX 0.316594 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51414.4 LDB: =============== DONE WITH MIGRATION ================ 51414.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47016500 98.1871 9.57842 -176.976 9.57842 -148.27 3.94124 -176.976 3.94124 615.933 GPRESSURE: 47016500 172.269 -67.13 46.2133 -213.844 -204.273 -25.3461 -203.396 -14.3779 666.9 PRESSAVG: 47016500 45.6463 -48.3615 17.2846 -48.3615 -47.6616 31.288 17.2846 31.288 29.7438 GPRESSAVG: 47016500 46.1674 -48.4376 17.2868 -48.5746 -46.2128 32.3726 15.0779 29.1902 29.052 TIMING: 47016500 CPU: 51413.5, 0.008499/step Wall: 51413.5, 0.008499/step, 7.04355 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47016500 1861.6767 10418.5241 6884.7172 78.1182 -67589.8394 -674.2882 0.0000 0.0000 21787.9543 -27233.1371 307.8966 -49021.0914 -27070.2972 310.9857 188.6168 211.6321 310080.8691 9.2428 9.6688 PRESSURE: 47017000 -328.43 -391.483 61.8735 -391.483 -333.869 129.316 61.8735 129.316 185.661 GPRESSURE: 47017000 -342.07 -187.456 -44.4454 -282.591 -223.344 120.261 -66.4206 213.225 186.617 PRESSAVG: 47017000 -17.4007 8.58217 31.0638 8.58217 9.39251 88.0198 31.0638 88.0198 29.0581 GPRESSAVG: 47017000 -18.176 9.93855 32.2516 9.07787 11.1069 88.7759 29.9864 90.2433 28.0419 TIMING: 47017000 CPU: 51417.7, 0.00849984/step Wall: 51417.7, 0.00849984/step, 7.04306 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47017000 1867.3204 10370.8578 6851.3220 81.4228 -67583.4752 -695.9643 0.0000 0.0000 21804.8778 -27303.6386 308.1357 -49108.5165 -27132.8417 310.2074 -158.8794 -126.2657 310906.9175 7.0166 6.9910 PRESSURE: 47017500 -395.891 -161.542 99.376 -161.542 -438.233 86.5285 99.376 86.5285 -267.489 GPRESSURE: 47017500 -450.443 28.5173 94.3528 -173.088 -287.694 117.339 81.8549 87.477 -255.698 PRESSAVG: 47017500 6.66372 -8.31926 3.15017 -8.31926 -40.9791 45.2347 3.15017 45.2347 20.9369 GPRESSAVG: 47017500 5.86382 -7.42211 1.76031 -8.97693 -40.1918 44.2903 5.47605 43.5918 21.7897 TIMING: 47017500 CPU: 51422, 0.00844684/step Wall: 51422, 0.00844684/step, 6.99798 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47017500 1911.3504 10317.4792 6853.0060 71.9623 -67629.7002 -626.3530 0.0000 0.0000 21753.8628 -27348.3926 307.4148 -49102.2554 -27181.2012 309.6985 -367.2041 -331.2787 310936.5981 -4.4595 -4.1794 LDB: ============= START OF LOAD BALANCING ============== 51427.6 LDB: ============== END OF LOAD BALANCING =============== 51427.6 LDB: =============== DONE WITH MIGRATION ================ 51427.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51427.9 LDB: Largest compute 143 load 0.040942 is 13.7% of average load 0.299801 LDB: Average compute 0.010260 is 3.4% of average load 0.299801 LDB: TIME 51427.9 LOAD: AVG 0.299801 MAX 0.326277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51427.9 LOAD: AVG 0.299801 MAX 0.326277 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51428 LOAD: AVG 0.299801 MAX 0.31547 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51428 LDB: =============== DONE WITH MIGRATION ================ 51428 Info: useSync: 1 useProxySync: 0 PRESSURE: 47018000 -489.794 -233.171 141.621 -233.171 -143.969 116.718 141.621 116.718 37.3033 GPRESSURE: 47018000 -438.132 -216.107 170.176 -419.913 -90.7009 279.872 307.961 308.307 18.9279 PRESSAVG: 47018000 44.7815 -30.8885 12.9496 -30.8885 -67.7299 75.4346 12.9496 75.4346 33.1236 GPRESSAVG: 47018000 47.3862 -34.3457 14.6079 -31.2391 -69.0278 75.9415 13.8018 75.5571 31.3999 TIMING: 47018000 CPU: 51426.2, 0.00855815/step Wall: 51426.2, 0.00855815/step, 7.089 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47018000 1907.9894 10368.5642 6822.9025 80.0317 -67649.9083 -776.8196 0.0000 0.0000 22055.8399 -27191.4002 311.6822 -49247.2401 -27021.8925 309.2141 -198.8201 -169.9684 309616.3255 3.3917 3.2528 PRESSURE: 47018500 -711.944 -82.3676 -476.266 -82.3676 3.2464 161.287 -476.266 161.287 22.8527 GPRESSURE: 47018500 -595.33 -49.4926 -598.96 85.3688 -62.0054 -121.861 -321.344 198.472 71.5333 PRESSAVG: 47018500 68.3555 -17.6983 65.2329 -17.6983 -55.4976 16.5326 65.2329 16.5326 -7.39106 GPRESSAVG: 47018500 68.1194 -19.1269 61.7325 -16.0986 -57.2695 15.4492 66.2326 16.84 -6.97576 TIMING: 47018500 CPU: 51430.5, 0.00845605/step Wall: 51430.5, 0.00845605/step, 7.00326 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47018500 1834.2677 10260.0637 6867.9797 88.2568 -67848.3599 -567.9768 0.0000 0.0000 21808.3278 -27557.4409 308.1845 -49365.7687 -27373.6243 309.9933 -228.6149 -195.2672 309430.0209 1.8223 1.2914 PRESSURE: 47019000 731.324 -68.0724 -29.561 -68.0724 322.9 -159.889 -29.561 -159.889 -747.467 GPRESSURE: 47019000 839.721 -39.9895 118.946 58.8696 239.325 -305.793 -234.406 -100.473 -661.297 PRESSAVG: 47019000 25.3845 -24.5469 -36.535 -24.5469 -35.0274 62.5919 -36.535 62.5919 -11.3086 GPRESSAVG: 47019000 25.0683 -24.345 -34.7249 -25.0931 -34.8301 62.3769 -38.475 61.7007 -11.3099 TIMING: 47019000 CPU: 51434.7, 0.00844498/step Wall: 51434.7, 0.00844498/step, 6.99291 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47019000 1937.5353 10436.3124 6921.6786 79.5994 -67878.3900 -592.8102 0.0000 0.0000 21995.9432 -27100.1313 310.8358 -49096.0745 -26930.8723 309.7040 102.2524 139.2495 310124.7242 -6.9838 -7.0239 PRESSURE: 47019500 295.75 -265.031 -109.962 -265.031 300.093 164.525 -109.962 164.525 168.15 GPRESSURE: 47019500 400.056 -62.2974 -146.299 -155.053 285.957 267.323 -74.566 233.075 161.239 PRESSAVG: 47019500 -7.36596 -33.2154 -20.6454 -33.2154 -8.76823 18.6508 -20.6454 18.6508 7.7512 GPRESSAVG: 47019500 -8.63457 -33.87 -22.657 -30.0332 -9.44601 18.2546 -18.1217 20.1046 8.73461 TIMING: 47019500 CPU: 51438.9, 0.00841622/step Wall: 51438.9, 0.00841622/step, 6.96793 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47019500 1819.7688 10344.3215 6875.2920 104.9304 -67771.3439 -554.7695 0.0000 0.0000 22106.0914 -27075.7093 312.3923 -49181.8007 -26906.8317 310.5318 254.6641 282.4174 311307.1644 -2.7943 -3.1153 LDB: ============= START OF LOAD BALANCING ============== 51441.1 LDB: ============== END OF LOAD BALANCING =============== 51441.1 LDB: =============== DONE WITH MIGRATION ================ 51441.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51441.5 LDB: Largest compute 143 load 0.042271 is 14.2% of average load 0.296946 LDB: Average compute 0.010217 is 3.4% of average load 0.296946 LDB: TIME 51441.5 LOAD: AVG 0.296946 MAX 0.317144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51441.5 LOAD: AVG 0.296946 MAX 0.317144 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51441.5 LOAD: AVG 0.296946 MAX 0.312821 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51441.5 LDB: =============== DONE WITH MIGRATION ================ 51441.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47020000 827.695 297.449 38.6424 297.449 367.494 148.303 38.6424 148.303 159.079 GPRESSURE: 47020000 834.566 129.121 66.6706 238.145 315.395 61.1249 145.606 -65.9948 213.902 PRESSAVG: 47020000 61.9394 43.3019 2.88125 43.3019 -18.4944 67.1075 2.88125 67.1075 29.8154 GPRESSAVG: 47020000 61.8796 43.7556 2.99186 42.2092 -17.7519 68.8943 2.7557 66.5347 30.5964 TIMING: 47020000 CPU: 51443.1, 0.00834549/step Wall: 51443.1, 0.00834549/step, 6.90821 hours remaining, 3851.933594 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: 47020000 1831.3983 10322.4945 6768.5179 75.3294 -67873.0728 -560.1174 0.0000 0.0000 22150.7282 -27284.7218 313.0231 -49435.4500 -27103.0686 310.7111 451.4228 454.6210 310395.0430 24.4201 24.9081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47020000 WRITING COORDINATES TO DCD FILE AT STEP 47020000 WRITING COORDINATES TO RESTART FILE AT STEP 47020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47020500 -222.087 180.876 -226.568 180.876 -130.414 -104.911 -226.568 -104.911 -507.28 GPRESSURE: 47020500 -203.473 -67.1848 -316.299 441.853 -124.826 -129.497 -200.577 -14.0888 -441.635 PRESSAVG: 47020500 -14.0112 18.1614 42.0143 18.1614 14.0729 0.476383 42.0143 0.476383 6.35213 GPRESSAVG: 47020500 -14.579 17.4795 41.4431 15.6654 13.8186 3.61691 44.9765 1.04926 6.54481 TIMING: 47020500 CPU: 51447.3, 0.00841362/step Wall: 51447.3, 0.00841362/step, 6.96344 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47020500 1934.8029 10390.7823 6789.0460 93.7705 -67653.6120 -800.5290 0.0000 0.0000 22017.2264 -27228.5129 311.1365 -49245.7394 -27038.9736 310.3941 -286.5938 -256.6446 310822.5240 2.1380 1.9281 PRESSURE: 47021000 388.423 107.559 12.1959 107.559 318.192 98.8668 12.1959 98.8668 676.854 GPRESSURE: 47021000 295.308 283.027 114.579 127.103 447.263 -10.6552 131.447 103.395 682.82 PRESSAVG: 47021000 -31.9636 19.7649 35.0929 19.7649 33.5303 55.6467 35.0929 55.6467 -10.6305 GPRESSAVG: 47021000 -31.2368 19.3297 33.6854 19.2586 32.6596 57.4662 36.9174 56.3667 -10.8249 TIMING: 47021000 CPU: 51451.5, 0.00837945/step Wall: 51451.5, 0.00837945/step, 6.934 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47021000 1836.1198 10506.2019 6820.5276 85.1690 -67667.8255 -583.3630 0.0000 0.0000 22091.4603 -26911.7099 312.1856 -49003.1702 -26741.7175 311.6167 461.1568 475.1300 309453.5086 -3.0213 -3.1340 LDB: ============= START OF LOAD BALANCING ============== 51454.5 LDB: ============== END OF LOAD BALANCING =============== 51454.5 LDB: =============== DONE WITH MIGRATION ================ 51454.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51454.9 LDB: Largest compute 952 load 0.041518 is 13.9% of average load 0.298001 LDB: Average compute 0.010248 is 3.4% of average load 0.298001 LDB: TIME 51454.9 LOAD: AVG 0.298001 MAX 0.321577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51454.9 LOAD: AVG 0.298001 MAX 0.321577 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51454.9 LOAD: AVG 0.298001 MAX 0.314292 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51454.9 LDB: =============== DONE WITH MIGRATION ================ 51454.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47021500 926.134 -290.186 -76.0519 -290.186 -235.882 -76.8594 -76.0519 -76.8594 110.413 GPRESSURE: 47021500 813.206 -141.105 5.18614 -347.265 -38.0107 -185.419 -23.685 -108.868 96.694 PRESSAVG: 47021500 15.0392 -60.309 -1.2224 -60.309 4.43522 -0.66712 -1.2224 -0.66712 13.6562 GPRESSAVG: 47021500 14.0923 -60.2109 -1.85887 -59.0544 4.33084 -1.85323 0.766542 -0.50319 12.3831 TIMING: 47021500 CPU: 51455.7, 0.00844154/step Wall: 51455.7, 0.00844154/step, 6.9842 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47021500 1814.5573 10487.9167 6831.6840 82.0868 -67688.3198 -540.5931 0.0000 0.0000 21863.5627 -27149.1054 308.9650 -49012.6681 -26972.8908 311.3113 266.8884 290.6299 311165.1182 11.0435 10.2688 PRESSURE: 47022000 299.57 -57.7228 -6.9219 -57.7228 -115.323 310.928 -6.9219 310.928 177.005 GPRESSURE: 47022000 197.07 -64.9023 -21.8745 -54.2461 -17.3794 261.231 -86.1246 163.328 291.701 PRESSAVG: 47022000 -56.649 -31.2174 -45.5367 -31.2174 1.41967 -10.6985 -45.5367 -10.6985 0.549708 GPRESSAVG: 47022000 -56.0414 -30.2826 -44.4014 -33.528 1.31837 -9.5424 -47.1802 -12.3144 2.29955 TIMING: 47022000 CPU: 51459.9, 0.00839423/step Wall: 51459.9, 0.00839424/step, 6.9439 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47022000 1928.3944 10267.2536 6872.9432 83.3260 -68069.8475 -449.1577 0.0000 0.0000 22120.8046 -27246.2835 312.6003 -49367.0881 -27059.4750 311.2135 120.4174 157.1305 311085.6577 -18.2265 -17.4745 PRESSURE: 47022500 380.221 -194.214 -297.357 -194.214 252.842 -367.804 -297.357 -367.804 -186.666 GPRESSURE: 47022500 426.103 -290.802 -231.038 -230.042 168.921 -360.901 -70.7777 -344.963 -121.815 PRESSAVG: 47022500 -7.13301 -39.6543 12.5641 -39.6543 21.5241 -16.6893 12.5641 -16.6893 -1.75985 GPRESSAVG: 47022500 -7.68782 -41.3953 12.7575 -40.3843 20.7836 -16.6049 11.5383 -16.5003 -1.75192 TIMING: 47022500 CPU: 51464.1, 0.0084011/step Wall: 51464.1, 0.0084011/step, 6.94841 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47022500 1843.0494 10290.2386 6842.9423 95.7925 -67882.5100 -571.2116 0.0000 0.0000 21938.2254 -27443.4733 310.0201 -49381.6987 -27264.3948 310.2731 148.7989 157.7365 311456.8229 4.2104 3.7813 LDB: ============= START OF LOAD BALANCING ============== 51468 LDB: ============== END OF LOAD BALANCING =============== 51468 LDB: =============== DONE WITH MIGRATION ================ 51468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51468.3 LDB: Largest compute 952 load 0.039405 is 13.3% of average load 0.295622 LDB: Average compute 0.010187 is 3.4% of average load 0.295622 LDB: TIME 51468.3 LOAD: AVG 0.295622 MAX 0.318929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51468.3 LOAD: AVG 0.295622 MAX 0.318929 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51468.3 LOAD: AVG 0.295622 MAX 0.311126 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51468.3 LDB: =============== DONE WITH MIGRATION ================ 51468.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47023000 30.0454 -178.25 -82.4525 -178.25 12.9403 -33.9826 -82.4525 -33.9826 -440.295 GPRESSURE: 47023000 164.867 -266.503 -54.8366 -123.087 26.5803 -274.527 -172.786 -228.599 -517.237 PRESSAVG: 47023000 8.17133 -65.8188 -20.6887 -65.8188 6.8645 -14.8137 -20.6887 -14.8137 -9.19897 GPRESSAVG: 47023000 8.57031 -68.3604 -18.507 -64.6396 8.55552 -13.7704 -21.7673 -14.8033 -8.69176 TIMING: 47023000 CPU: 51468.3, 0.00838324/step Wall: 51468.3, 0.00838324/step, 6.93248 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47023000 1844.9008 10295.8420 6862.9976 85.2021 -68053.4296 -529.6754 0.0000 0.0000 21895.1491 -27599.0133 309.4114 -49494.1624 -27427.6985 309.2029 -132.4363 -108.5967 312553.0800 1.9456 2.8114 PRESSURE: 47023500 -570.327 169.986 -130.388 169.986 -444.453 151.821 -130.388 151.821 13.9348 GPRESSURE: 47023500 -543.422 350.032 -195.024 149.365 -415.274 92.1071 -91.3051 188.508 -2.94572 PRESSAVG: 47023500 -19.8832 -26.7471 -51.9361 -26.7471 -52.5268 -63.5214 -51.9361 -63.5214 -33.0336 GPRESSAVG: 47023500 -18.7569 -25.2028 -52.0381 -27.8241 -53.7379 -63.165 -53.4046 -63.2106 -34.3171 TIMING: 47023500 CPU: 51472.4, 0.00833858/step Wall: 51472.4, 0.00833858/step, 6.89438 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47023500 1894.1731 10384.5155 6779.9823 81.4126 -67832.3424 -628.5130 0.0000 0.0000 21787.1211 -27533.6507 307.8848 -49320.7718 -27365.4480 307.7051 -333.6153 -320.5472 311476.3443 -35.1479 -35.6039 PRESSURE: 47024000 597.785 -68.7119 149.413 -68.7119 406.387 -79.8347 149.413 -79.8347 892.926 GPRESSURE: 47024000 583.274 -14.2691 112.581 15.4934 425.915 -84.8843 299.068 -167.546 884.692 PRESSAVG: 47024000 107.152 -70.9562 -68.6873 -70.9562 -27.9148 -48.7503 -68.6873 -48.7503 -16.6122 GPRESSAVG: 47024000 106.145 -73.5389 -66.4791 -70.2519 -27.9763 -47.3568 -66.9955 -49.4362 -14.9443 TIMING: 47024000 CPU: 51476.6, 0.00841887/step Wall: 51476.6, 0.00841887/step, 6.9596 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47024000 1842.4685 10332.3198 6839.4547 94.5309 -68387.0802 -263.5534 0.0000 0.0000 22048.0852 -27493.7745 311.5726 -49541.8597 -27330.3324 309.3379 632.3661 631.2939 310705.1774 20.8750 21.0747 LDB: ============= START OF LOAD BALANCING ============== 51481.4 LDB: ============== END OF LOAD BALANCING =============== 51481.4 LDB: =============== DONE WITH MIGRATION ================ 51481.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51481.8 LDB: Largest compute 754 load 0.039552 is 13.4% of average load 0.295902 LDB: Average compute 0.010194 is 3.4% of average load 0.295902 LDB: TIME 51481.8 LOAD: AVG 0.295902 MAX 0.318038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51481.8 LOAD: AVG 0.295902 MAX 0.318038 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51481.8 LOAD: AVG 0.295902 MAX 0.312107 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51481.8 LDB: =============== DONE WITH MIGRATION ================ 51481.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47024500 170.818 6.75085 176.767 6.75085 -176.58 -136.817 176.767 -136.817 33.0432 GPRESSURE: 47024500 126.792 -105.93 253.14 181.852 -2.76811 -103.151 91.8626 -128.618 -18.4532 PRESSAVG: 47024500 73.5911 8.53821 -38.3054 8.53821 -86.8861 0.55396 -38.3054 0.55396 33.2846 GPRESSAVG: 47024500 74.9563 9.34609 -39.2738 10.6415 -86.9435 0.204075 -37.9193 -1.88898 32.9148 TIMING: 47024500 CPU: 51480.9, 0.00845161/step Wall: 51480.9, 0.00845161/step, 6.98549 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47024500 1846.5767 10268.6039 6815.4331 88.5622 -67923.9724 -682.7238 0.0000 0.0000 22052.9777 -27534.5426 311.6418 -49587.5203 -27353.5970 309.1711 9.0937 35.1901 310723.9532 6.6632 6.9759 WRITING COORDINATES TO DCD FILE AT STEP 47025000 WRITING COORDINATES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47025000 1122.58 -135.542 84.699 -135.542 389.35 -130.809 84.699 -130.809 155.326 GPRESSURE: 47025000 1011.28 -132.25 -83.56 -135.073 429.72 -104.607 -2.02336 -176.173 264.262 PRESSAVG: 47025000 -18.4313 -22.0269 32.0446 -22.0269 -8.58736 43.1403 32.0446 43.1403 36.0255 GPRESSAVG: 47025000 -19.3556 -22.37 32.5676 -21.7518 -7.18531 43.2863 30.3331 42.8576 35.1345 TIMING: 47025000 CPU: 51485.1, 0.00850169/step Wall: 51485.1, 0.00850169/step, 7.02571 hours remaining, 3851.933594 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: 47025000 1841.7941 10351.1607 6811.5065 85.4278 -68135.8736 -358.5567 0.0000 0.0000 21926.8551 -27477.6862 309.8595 -49404.5413 -27308.3698 308.9005 555.7519 568.4200 309895.8008 3.0023 2.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47025000 PRESSURE: 47025500 416.676 -67.8355 477.206 -67.8355 -202.598 -105.393 477.206 -105.393 -704.974 GPRESSURE: 47025500 438.371 -219.902 405.48 17.4511 -206.974 65.2944 314.835 -80.4776 -641.183 PRESSAVG: 47025500 169.943 -40.8201 -25.202 -40.8201 -75.9144 47.1972 -25.202 47.1972 7.44671 GPRESSAVG: 47025500 169.38 -40.3278 -27.5199 -43.4622 -76.5209 46.5638 -24.49 46.4345 6.33946 TIMING: 47025500 CPU: 51489.3, 0.00844672/step Wall: 51489.3, 0.00844672/step, 6.9791 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47025500 1919.4691 10481.6723 6807.0401 94.9876 -67896.9126 -591.4664 0.0000 0.0000 21919.4908 -27265.7191 309.7554 -49185.2099 -27092.9713 310.2888 -163.6321 -136.5950 311481.4295 33.8252 33.0662 LDB: ============= START OF LOAD BALANCING ============== 51495 LDB: ============== END OF LOAD BALANCING =============== 51495 LDB: =============== DONE WITH MIGRATION ================ 51495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51495.3 LDB: Largest compute 754 load 0.040502 is 13.6% of average load 0.297188 LDB: Average compute 0.010225 is 3.4% of average load 0.297188 LDB: TIME 51495.3 LOAD: AVG 0.297188 MAX 0.31924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51495.3 LOAD: AVG 0.297188 MAX 0.31924 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51495.3 LOAD: AVG 0.297188 MAX 0.313419 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51495.3 LDB: =============== DONE WITH MIGRATION ================ 51495.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47026000 990.231 -215.011 326.553 -215.011 397.847 32.8735 326.553 32.8735 364.695 GPRESSURE: 47026000 1094.14 -352.502 145.466 -93.6928 471.836 -94.3299 293.09 123.353 297.587 PRESSAVG: 47026000 67.1709 -30.6101 -80.6821 -30.6101 -35.564 -24.9559 -80.6821 -24.9559 1.25988 GPRESSAVG: 47026000 67.1316 -31.2479 -78.1387 -31.1178 -33.8036 -26.0229 -79.5524 -25.5498 1.43562 TIMING: 47026000 CPU: 51493.6, 0.00846183/step Wall: 51493.6, 0.00846183/step, 6.99041 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47026000 1902.2749 10500.7989 6825.7980 92.6956 -68105.1197 -401.3131 0.0000 0.0000 21943.1456 -27241.7198 310.0897 -49184.8654 -27076.7996 310.7860 584.2581 621.1888 310640.8219 10.9556 11.5879 PRESSURE: 47026500 160.808 74.0884 236.823 74.0884 275.898 69.3222 236.823 69.3222 192.975 GPRESSURE: 47026500 161.773 3.87566 264.359 142.256 315.021 152.117 86.9447 -65.5872 271.566 PRESSAVG: 47026500 19.5139 -48.754 -71.4781 -48.754 -25.5466 21.6041 -71.4781 21.6041 20.691 GPRESSAVG: 47026500 17.656 -51.2222 -72.6024 -47.7627 -26.6599 23.2589 -71.7417 21.4189 21.1029 TIMING: 47026500 CPU: 51497.7, 0.00833371/step Wall: 51497.7, 0.00833372/step, 6.88342 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47026500 1860.9519 10253.4756 6824.5178 79.3929 -67829.0509 -674.8965 0.0000 0.0000 21725.5874 -27760.0219 307.0152 -49485.6092 -27593.3235 309.5499 209.8935 249.4532 310713.1870 4.8861 4.0330 PRESSURE: 47027000 611.909 -1.67321 -118.017 -1.67321 116.709 -165.863 -118.017 -165.863 -81.4028 GPRESSURE: 47027000 668.283 123.704 -212.494 -34.302 190.647 -16.5364 4.566 -13.3853 -204.167 PRESSAVG: 47027000 82.0464 -22.742 -47.5037 -22.742 -33.4377 5.4717 -47.5037 5.4717 10.8673 GPRESSAVG: 47027000 82.6679 -22.8057 -48.739 -22.2738 -33.6347 5.20275 -48.1573 5.34045 8.96002 TIMING: 47027000 CPU: 51501.9, 0.00835559/step Wall: 51501.9, 0.00835559/step, 6.90032 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47027000 1846.4176 10340.1647 6771.7105 70.0490 -67551.1175 -867.9088 0.0000 0.0000 21706.7513 -27683.9331 306.7491 -49390.6844 -27503.7713 308.2533 215.7382 218.2544 310475.6865 19.8253 19.3311 PRESSURE: 47027500 -601.1 93.7918 105.841 93.7918 131.646 74.6588 105.841 74.6588 63.055 GPRESSURE: 47027500 -499.613 256.519 52.3685 -100.012 163.017 22.255 104.163 -222.132 27.1084 PRESSAVG: 47027500 -36.4043 -68.2617 -27.4557 -68.2617 52.8204 -16.5761 -27.4557 -16.5761 -2.30821 GPRESSAVG: 47027500 -38.1503 -68.8381 -27.2393 -70.2745 50.4576 -18.4504 -28.767 -13.5992 -0.991227 TIMING: 47027500 CPU: 51506.1, 0.00839899/step Wall: 51506.1, 0.00839899/step, 6.935 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47027500 1832.1002 10336.2987 6791.8295 104.8130 -67786.4002 -719.6335 0.0000 0.0000 21912.9365 -27528.0556 309.6628 -49440.9922 -27357.8017 308.9574 -135.4665 -103.1627 311245.1249 4.7026 3.7720 LDB: ============= START OF LOAD BALANCING ============== 51508.4 LDB: ============== END OF LOAD BALANCING =============== 51508.4 LDB: =============== DONE WITH MIGRATION ================ 51508.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51508.7 LDB: Largest compute 754 load 0.041420 is 13.9% of average load 0.297970 LDB: Average compute 0.010246 is 3.4% of average load 0.297970 LDB: TIME 51508.7 LOAD: AVG 0.29797 MAX 0.320959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51508.7 LOAD: AVG 0.29797 MAX 0.320959 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51508.7 LOAD: AVG 0.29797 MAX 0.313824 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51508.7 LDB: =============== DONE WITH MIGRATION ================ 51508.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47028000 -284.839 345.869 523.977 345.869 -512.221 268.086 523.977 268.086 -304.65 GPRESSURE: 47028000 -274.968 221.318 326.075 356.423 -462.502 107.11 463.158 170.413 -298.142 PRESSAVG: 47028000 -63.8505 -6.75124 -15.5776 -6.75124 35.1141 -15.2905 -15.5776 -15.2905 4.69051 GPRESSAVG: 47028000 -63.2786 -7.84724 -17.9191 -7.6727 35.0389 -13.6101 -15.4226 -17.6875 3.91071 TIMING: 47028000 CPU: 51510.3, 0.00842549/step Wall: 51510.3, 0.00842549/step, 6.95571 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47028000 1878.5083 10332.0034 6832.7744 94.3851 -67499.3872 -800.6118 0.0000 0.0000 21756.2443 -27406.0835 307.4485 -49162.3278 -27239.4444 309.2121 -367.2366 -345.2040 312138.1456 -8.0153 -8.1096 PRESSURE: 47028500 -58.3321 -100.323 -180.396 -100.323 265.71 -342.867 -180.396 -342.867 350.773 GPRESSURE: 47028500 -32.5448 -186.601 -284.134 -153.894 299.454 -476.409 -193.193 -331.083 300.018 PRESSAVG: 47028500 -13.3219 -1.22293 -58.3954 -1.22293 -70.8242 -6.81843 -58.3954 -6.81843 -43.0871 GPRESSAVG: 47028500 -15.4011 -1.17406 -56.0379 -0.967102 -72.4812 -5.42897 -61.1261 -8.34097 -41.7745 TIMING: 47028500 CPU: 51514.5, 0.00831161/step Wall: 51514.5, 0.00831161/step, 6.86054 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47028500 1860.3152 10215.6832 6858.3831 84.9383 -67967.3051 -472.5407 0.0000 0.0000 22125.1916 -27295.3345 312.6623 -49420.5261 -27112.2793 309.4801 186.0502 188.9758 310430.4623 -42.4111 -43.2189 PRESSURE: 47029000 610.433 224.193 145.959 224.193 69.921 -323.407 145.959 -323.407 21.7221 GPRESSURE: 47029000 514.662 136.163 237.774 121.077 113.848 -154.369 48.4083 -301.835 57.9118 PRESSAVG: 47029000 -24.0026 5.03055 52.9792 5.03055 6.55232 -61.0095 52.9792 -61.0095 0.250487 GPRESSAVG: 47029000 -21.9181 3.23755 51.7026 4.94261 5.56392 -62.2502 54.0166 -59.8249 -1.12394 TIMING: 47029000 CPU: 51518.7, 0.00837782/step Wall: 51518.7, 0.00837782/step, 6.91403 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47029000 1902.9803 10343.9804 6854.9422 84.7400 -67784.0852 -568.0625 0.0000 0.0000 21959.8024 -27205.7024 310.3251 -49165.5048 -27040.0704 310.6063 234.0254 228.8073 310595.4333 -5.7333 -5.8260 LDB: ============= START OF LOAD BALANCING ============== 51521.8 LDB: ============== END OF LOAD BALANCING =============== 51521.8 LDB: =============== DONE WITH MIGRATION ================ 51521.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51522.1 LDB: Largest compute 952 load 0.041015 is 13.8% of average load 0.296155 LDB: Average compute 0.010187 is 3.4% of average load 0.296155 LDB: TIME 51522.1 LOAD: AVG 0.296155 MAX 0.31904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51522.1 LOAD: AVG 0.296155 MAX 0.31904 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51522.1 LOAD: AVG 0.296155 MAX 0.311751 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51522.1 LDB: =============== DONE WITH MIGRATION ================ 51522.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47029500 -418.288 -293.965 287.427 -293.965 -1174.52 167.608 287.427 167.608 -397.118 GPRESSURE: 47029500 -492.082 -15.6297 259.052 -117.968 -1043.49 169.09 60.1385 133.931 -403.069 PRESSAVG: 47029500 -21.7102 -57.5128 -7.53793 -57.5128 -23.8951 -92.9117 -7.53793 -92.9117 -20.3616 GPRESSAVG: 47029500 -22.0346 -55.2186 -9.17013 -58.2302 -23.5912 -90.993 -6.80789 -95.4495 -19.1686 TIMING: 47029500 CPU: 51522.9, 0.00838285/step Wall: 51522.9, 0.00838286/step, 6.91702 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47029500 1909.3884 10407.5865 6785.0235 83.7740 -67449.9486 -855.8453 0.0000 0.0000 22112.0959 -27007.9257 312.4772 -49120.0216 -26840.4305 310.8612 -663.3076 -646.2134 311312.5616 -21.9889 -21.5981 PRESSURE: 47030000 -51.7026 -84.4735 4.34219 -84.4735 93.2126 155.837 4.34219 155.837 1120.84 GPRESSURE: 47030000 97.4869 176.134 -19.7767 -83.1151 102.155 192.639 -57.2521 -16.5213 971.48 PRESSAVG: 47030000 48.0985 -56.3802 -51.5841 -56.3802 -36.7105 -43.0893 -51.5841 -43.0893 -18.9353 GPRESSAVG: 47030000 46.4606 -55.4905 -51.6388 -55.4917 -36.0449 -45.0093 -51.9281 -42.552 -19.3813 TIMING: 47030000 CPU: 51527.1, 0.00839181/step Wall: 51527.1, 0.00839181/step, 6.92324 hours remaining, 3851.933594 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: 47030000 1832.5264 10308.6786 6921.3988 74.7512 -67611.0987 -535.4431 0.0000 0.0000 22112.5237 -26896.6631 312.4832 -49009.1868 -26711.8019 312.6457 387.4491 390.3740 311186.4606 -2.5158 -2.9885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47030000 WRITING COORDINATES TO DCD FILE AT STEP 47030000 WRITING COORDINATES TO RESTART FILE AT STEP 47030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47030500 -96.2502 381.046 222.154 381.046 198.676 -113.67 222.154 -113.67 51.3104 GPRESSURE: 47030500 -45.3243 297.83 16.8717 177.971 286.545 44.144 3.81759 -72.4742 -40.6061 PRESSAVG: 47030500 -15.8384 -93.6878 17.2714 -93.6878 51.4269 -2.23708 17.2714 -2.23708 1.72334 GPRESSAVG: 47030500 -13.9682 -93.6185 16.3982 -93.2845 53.2487 -3.11834 15.5743 -1.64563 2.2571 TIMING: 47030500 CPU: 51531.3, 0.00846717/step Wall: 51531.3, 0.00846717/step, 6.98424 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47030500 1886.3393 10377.5676 6902.2905 95.1236 -67467.1752 -589.3627 0.0000 0.0000 22141.3084 -26653.9087 312.8900 -48795.2170 -26478.4800 312.5886 51.2455 66.8715 311391.5428 12.4373 13.8459 LDB: ============= START OF LOAD BALANCING ============== 51535.2 LDB: ============== END OF LOAD BALANCING =============== 51535.2 LDB: =============== DONE WITH MIGRATION ================ 51535.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51535.5 LDB: Largest compute 2941 load 0.041385 is 13.9% of average load 0.297077 LDB: Average compute 0.010225 is 3.4% of average load 0.297077 LDB: TIME 51535.5 LOAD: AVG 0.297077 MAX 0.315623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51535.6 LOAD: AVG 0.297077 MAX 0.315623 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51535.6 LOAD: AVG 0.297077 MAX 0.311773 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51535.6 LDB: =============== DONE WITH MIGRATION ================ 51535.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47031000 94.4128 -56.0278 -166.204 -56.0278 -127.202 -81.4895 -166.204 -81.4895 -76.8925 GPRESSURE: 47031000 39.0546 67.5362 -262.805 -78.685 36.9044 -5.07543 -1.12907 -125.843 -93.8681 PRESSAVG: 47031000 29.6831 -17.586 47.102 -17.586 13.7883 -19.8676 47.102 -19.8676 -17.6887 GPRESSAVG: 47031000 28.6775 -17.9157 47.6694 -18.6088 13.0552 -19.8703 47.5267 -21.8468 -19.1099 TIMING: 47031000 CPU: 51535.5, 0.00840589/step Wall: 51535.5, 0.00840589/step, 6.93252 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47031000 1892.8361 10372.2074 6871.8857 84.4435 -67698.9402 -578.3698 0.0000 0.0000 22122.8970 -26933.0401 312.6298 -49055.9372 -26766.0664 312.7017 -36.5604 -5.9697 312265.1530 8.5942 7.5409 PRESSURE: 47031500 331.101 322.519 102.403 322.519 -170.05 176.566 102.403 176.566 1139.63 GPRESSURE: 47031500 559.164 326.768 -152.875 277.93 13.0452 122.567 242.905 25.3231 814.867 PRESSAVG: 47031500 65.9958 -11.2152 -7.71985 -11.2152 -24.8724 -27.2218 -7.71985 -27.2218 24.7969 GPRESSAVG: 47031500 65.7361 -11.6092 -6.4539 -11.1848 -23.8853 -28.4132 -7.46673 -26.6854 24.8947 TIMING: 47031500 CPU: 51539.8, 0.00849614/step Wall: 51539.8, 0.00849614/step, 7.00577 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47031500 1918.8494 10329.7311 6930.6468 91.2004 -67554.3194 -519.6171 0.0000 0.0000 21889.4340 -26914.0746 309.3306 -48803.5086 -26741.3290 311.7311 433.5614 462.3586 309476.8466 21.9734 22.2485 PRESSURE: 47032000 377.306 121.74 -194.544 121.74 338.303 364.396 -194.544 364.396 115.041 GPRESSURE: 47032000 338.772 88.5821 -158.616 229.462 307.025 397.999 -193.173 124.832 253.464 PRESSAVG: 47032000 90.2845 8.12569 45.7855 8.12569 36.4622 -5.9154 45.7855 -5.9154 25.6871 GPRESSAVG: 47032000 90.6445 4.17859 43.6572 8.36636 37.0715 -4.97735 46.6356 -7.84858 24.1492 TIMING: 47032000 CPU: 51544, 0.00857464/step Wall: 51544, 0.00857464/step, 7.06931 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47032000 1916.7050 10441.3258 6940.4885 89.5583 -67524.2876 -700.3417 0.0000 0.0000 21910.7145 -26925.8371 309.6314 -48836.5516 -26749.6891 312.1554 276.8832 299.7535 311715.7360 50.8113 50.6217 LDB: ============= START OF LOAD BALANCING ============== 51548.8 LDB: ============== END OF LOAD BALANCING =============== 51548.8 LDB: =============== DONE WITH MIGRATION ================ 51548.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51549.2 LDB: Largest compute 754 load 0.040613 is 13.6% of average load 0.298875 LDB: Average compute 0.010212 is 3.4% of average load 0.298875 LDB: TIME 51549.2 LOAD: AVG 0.298875 MAX 0.320462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51549.2 LOAD: AVG 0.298875 MAX 0.320462 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51549.2 LOAD: AVG 0.298875 MAX 0.315245 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51549.2 LDB: =============== DONE WITH MIGRATION ================ 51549.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47032500 -740.808 48.5691 207.732 48.5691 -127.977 171.53 207.732 171.53 -298.696 GPRESSURE: 47032500 -567.316 -10.8714 323.274 -103.48 -206.574 36.8531 161.822 124.152 -369.75 PRESSAVG: 47032500 21.8738 -79.9873 28.3547 -79.9873 13.1037 3.02711 28.3547 3.02711 -13.0487 GPRESSAVG: 47032500 22.8853 -79.9617 30.2269 -81.0467 11.098 4.12223 28.3694 3.61478 -12.6793 TIMING: 47032500 CPU: 51548.3, 0.00855841/step Wall: 51548.3, 0.00855841/step, 7.05474 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47032500 1921.7437 10338.1996 6908.3985 86.2107 -67457.4483 -718.3413 0.0000 0.0000 22041.9881 -26879.2491 311.4865 -48921.2372 -26706.8773 312.3533 -389.1604 -381.2135 311438.8010 7.3096 7.1013 PRESSURE: 47033000 -139.148 -88.7934 -47.9845 -88.7934 -134.949 114.157 -47.9845 114.157 -264.411 GPRESSURE: 47033000 -117.512 -160.391 -215.504 -106.364 -151.524 61.6271 -113.909 309.649 -257.375 PRESSAVG: 47033000 18.7445 -36.6619 41.3236 -36.6619 19.9621 4.33509 41.3236 4.33509 23.8237 GPRESSAVG: 47033000 20.203 -35.8685 41.8117 -37.8335 21.049 1.54861 40.9282 2.44124 25.5211 TIMING: 47033000 CPU: 51552.6, 0.00856896/step Wall: 51552.6, 0.00856896/step, 7.06225 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47033000 1866.5049 10465.0549 6893.9544 89.3181 -67601.3455 -668.4306 0.0000 0.0000 21846.2854 -27108.6584 308.7209 -48954.9437 -26949.4678 311.4749 -179.5027 -175.4707 311755.2202 20.8434 22.2577 PRESSURE: 47033500 -110.437 252.139 541.25 252.139 82.575 226.01 541.25 226.01 518.706 GPRESSURE: 47033500 84.8014 -6.37662 563.87 358.494 135.034 221.762 439.08 224.087 352.401 PRESSAVG: 47033500 -26.459 -21.8766 44.0089 -21.8766 -19.7086 -91.3095 44.0089 -91.3095 -18.2967 GPRESSAVG: 47033500 -25.5205 -21.3775 43.8354 -20.2765 -19.2779 -91.3356 43.2854 -90.1534 -18.2987 TIMING: 47033500 CPU: 51556.9, 0.00852708/step Wall: 51556.9, 0.00852708/step, 7.02655 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47033500 1863.2522 10304.0696 6920.3456 81.2173 -67927.0838 -402.8055 0.0000 0.0000 21935.1038 -27225.9009 309.9760 -49161.0047 -27049.5311 310.2594 163.6147 190.7456 311886.0567 -21.4881 -21.0324 LDB: ============= START OF LOAD BALANCING ============== 51562.5 LDB: ============== END OF LOAD BALANCING =============== 51562.5 LDB: =============== DONE WITH MIGRATION ================ 51562.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51562.8 LDB: Largest compute 754 load 0.038184 is 12.8% of average load 0.298122 LDB: Average compute 0.010196 is 3.4% of average load 0.298122 LDB: TIME 51562.9 LOAD: AVG 0.298122 MAX 0.326031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51562.9 LOAD: AVG 0.298122 MAX 0.326031 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51562.9 LOAD: AVG 0.298122 MAX 0.314258 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51562.9 LDB: =============== DONE WITH MIGRATION ================ 51562.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47034000 333.659 -332.14 32.0679 -332.14 122.34 -25.6079 32.0679 -25.6079 -762.043 GPRESSURE: 47034000 295.584 -222.193 -54.684 -276.601 35.7991 -95.6262 28.9203 6.68309 -584.942 PRESSAVG: 47034000 40.3952 -17.2798 52.9756 -17.2798 -94.7945 -20.0683 52.9756 -20.0683 28.6087 GPRESSAVG: 47034000 41.7117 -16.7067 54.9169 -17.9743 -95.0077 -17.8055 51.955 -19.8394 29.2564 TIMING: 47034000 CPU: 51561.1, 0.00854152/step Wall: 51561.1, 0.00854153/step, 7.03727 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47034000 1858.4864 10214.0501 6851.8410 94.2110 -67367.1535 -881.7667 0.0000 0.0000 21971.9406 -27258.3912 310.4966 -49230.3317 -27091.5786 309.7648 -102.0144 -84.5196 311764.5836 -8.5969 -8.0132 PRESSURE: 47034500 -534.431 151.282 -29.475 151.282 240.144 -69.4046 -29.475 -69.4046 -295.86 GPRESSURE: 47034500 -461.504 14.214 -129.707 237.111 136.07 84.2467 -164.371 -99.574 -204.539 PRESSAVG: 47034500 -13.5026 3.76804 14.4071 3.76804 -8.50501 -18.1068 14.4071 -18.1068 2.33992 GPRESSAVG: 47034500 -13.3132 4.34086 14.0931 2.50072 -8.16243 -18.5474 13.8599 -18.0466 3.00054 TIMING: 47034500 CPU: 51565.4, 0.00850996/step Wall: 51565.4, 0.00850995/step, 7.01007 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47034500 1860.9300 10305.0755 6854.9358 89.7697 -67658.3176 -602.5358 0.0000 0.0000 21993.2310 -27156.9113 310.7975 -49150.1423 -26976.2609 310.2250 -196.7158 -176.6574 312677.2442 -6.5559 -6.1584 WRITING COORDINATES TO DCD FILE AT STEP 47035000 WRITING COORDINATES TO RESTART FILE AT STEP 47035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47035000 -166.062 -48.3095 75.8135 -48.3095 161.572 249.885 75.8135 249.885 -31.824 GPRESSURE: 47035000 -63.9864 35.0709 -65.2054 -334.91 77.918 192.705 -157.467 183.52 53.6764 PRESSAVG: 47035000 21.837 -7.15519 -43.6074 -7.15519 -30.5002 18.8403 -43.6074 18.8403 22 GPRESSAVG: 47035000 21.1639 -5.80554 -43.7465 -9.82719 -29.9732 19.5141 -43.8184 18.15 19.8531 TIMING: 47035000 CPU: 51569.7, 0.00863447/step Wall: 51569.7, 0.00863447/step, 7.11145 hours remaining, 3851.933594 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: 47035000 1851.8267 10370.0068 6875.6699 73.2683 -67493.6418 -713.5276 0.0000 0.0000 21848.9974 -27187.4003 308.7592 -49036.3978 -27023.1768 310.2062 -12.1046 22.5360 311340.2657 4.4456 3.6813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47035000 PRESSURE: 47035500 359.167 -195.28 -163.877 -195.28 433.48 52.8704 -163.877 52.8704 321.529 GPRESSURE: 47035500 304.393 36.6599 -232.872 -415.329 355.254 212.792 -20.0444 -20.3995 502.071 PRESSAVG: 47035500 27.632 -30.3916 -19.8487 -30.3916 -36.6036 23.4149 -19.8487 23.4149 4.00106 GPRESSAVG: 47035500 25.5045 -31.1878 -20.4093 -29.4988 -37.5081 23.2551 -18.6086 23.4757 4.82949 TIMING: 47035500 CPU: 51574, 0.00857988/step Wall: 51574, 0.00857988/step, 7.0653 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47035500 1842.1396 10314.5795 6825.9070 88.1044 -67835.5911 -440.8257 0.0000 0.0000 22143.7719 -27061.9143 312.9248 -49205.6863 -26878.2032 311.0492 371.3920 387.2391 312876.3962 -1.6568 -2.3914 LDB: ============= START OF LOAD BALANCING ============== 51576.2 LDB: ============== END OF LOAD BALANCING =============== 51576.2 LDB: =============== DONE WITH MIGRATION ================ 51576.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51576.6 LDB: Largest compute 754 load 0.042656 is 14.4% of average load 0.296885 LDB: Average compute 0.010172 is 3.4% of average load 0.296885 LDB: TIME 51576.6 LOAD: AVG 0.296885 MAX 0.31936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51576.6 LOAD: AVG 0.296885 MAX 0.31936 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51576.6 LOAD: AVG 0.296885 MAX 0.312991 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51576.6 LDB: =============== DONE WITH MIGRATION ================ 51576.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47036000 420.28 -357.904 11.8178 -357.904 -324.437 -332.564 11.8178 -332.564 26.6406 GPRESSURE: 47036000 350.22 -414.998 141.053 -417.283 -192.406 -418.822 12.33 -202.826 41.4148 PRESSAVG: 47036000 47.5063 19.9043 21.7204 19.9043 -95.0748 49.0804 21.7204 49.0804 -7.27113 GPRESSAVG: 47036000 48.1481 19.7304 22.2598 18.5002 -96.0758 50.5128 22.0098 49.5333 -7.4606 TIMING: 47036000 CPU: 51578.3, 0.0085449/step Wall: 51578.3, 0.0085449/step, 7.0353 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47036000 1924.3181 10360.4277 6858.9678 77.5835 -67645.1930 -678.8140 0.0000 0.0000 21985.3418 -27117.3682 310.6860 -49102.7100 -26944.1921 311.6715 40.8280 66.4098 312125.8507 -18.2799 -18.4628 PRESSURE: 47036500 -120.507 -343.89 55.7563 -343.89 658.352 193.655 55.7563 193.655 -670.492 GPRESSURE: 47036500 -67.2437 -318.737 101.403 -292.464 612.937 99.8618 171.065 149.851 -696.489 PRESSAVG: 47036500 5.76975 -7.40315 19.7941 -7.40315 -24.7239 -61.9833 19.7941 -61.9833 14.8189 GPRESSAVG: 47036500 6.94648 -8.17858 19.927 -6.93212 -23.0782 -63.3861 19.8203 -60.0013 13.7529 TIMING: 47036500 CPU: 51582.5, 0.00850866/step Wall: 51582.5, 0.00850866/step, 7.00428 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47036500 1884.5428 10390.7457 6856.9505 80.6577 -67722.1120 -629.0029 0.0000 0.0000 21950.8083 -27187.4101 310.1980 -49138.2184 -27021.1247 310.3037 -44.2156 -50.2650 311730.0102 -1.3784 -0.7930 PRESSURE: 47037000 -690.239 -135.885 259.599 -135.885 -207.921 -348.059 259.599 -348.059 -376.327 GPRESSURE: 47037000 -477.727 -57.3421 20.6822 -139.535 -363.974 -468.971 410.143 -138.238 -349.145 PRESSAVG: 47037000 -40.2874 -18.7776 -42.9235 -18.7776 -30.8019 7.37325 -42.9235 7.37325 16.7373 GPRESSAVG: 47037000 -40.7425 -17.7087 -43.5027 -20.8083 -28.428 10.3601 -43.1779 7.81452 15.5527 TIMING: 47037000 CPU: 51586.8, 0.00844768/step Wall: 51586.8, 0.00844768/step, 6.95291 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47037000 1868.7167 10335.8810 6858.4326 84.0994 -67608.5039 -581.8983 0.0000 0.0000 22068.8850 -26974.3874 311.8666 -49043.2724 -26802.1923 311.9841 -424.8291 -396.9486 312721.9020 -18.1173 -17.8726 LDB: ============= START OF LOAD BALANCING ============== 51589.8 LDB: ============== END OF LOAD BALANCING =============== 51589.8 LDB: =============== DONE WITH MIGRATION ================ 51589.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51590.2 LDB: Largest compute 3080 load 0.041443 is 13.9% of average load 0.298180 LDB: Average compute 0.010191 is 3.4% of average load 0.298180 LDB: TIME 51590.2 LOAD: AVG 0.29818 MAX 0.322679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51590.2 LOAD: AVG 0.29818 MAX 0.322679 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51590.2 LOAD: AVG 0.29818 MAX 0.3142 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51590.2 LDB: =============== DONE WITH MIGRATION ================ 51590.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47037500 98.3464 -152.933 368.934 -152.933 237.979 -223.74 368.934 -223.74 -215.797 GPRESSURE: 47037500 160.183 -148.862 273.536 -119.037 57.8567 -162.204 249.753 43.6263 -103.719 PRESSAVG: 47037500 23.0116 -49.4144 -0.707287 -49.4144 -12.5166 -7.13674 -0.707287 -7.13674 29.8024 GPRESSAVG: 47037500 24.0595 -49.2274 -1.11219 -48.7033 -15.0201 -5.43677 0.907112 -7.63847 30.566 TIMING: 47037500 CPU: 51591, 0.00859464/step Wall: 51591, 0.00859464/step, 7.07267 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47037500 1946.7575 10395.7274 6813.9583 83.0544 -67926.4436 -495.0732 0.0000 0.0000 22057.8815 -27124.1377 311.7111 -49182.0192 -26948.8731 311.5803 40.1763 38.1068 310999.0401 13.4325 13.2018 PRESSURE: 47038000 -60.6706 -54.0227 -209.001 -54.0227 41.1176 252.044 -209.001 252.044 -50.4538 GPRESSURE: 47038000 24.0034 139.957 -367.321 -114.668 -37.403 301.118 -229.112 322.91 15.5935 PRESSAVG: 47038000 20.2174 -104.932 -11.2439 -104.932 31.5563 43.3104 -11.2439 43.3104 2.13283 GPRESSAVG: 47038000 20.7525 -104.793 -11.7213 -104.289 31.0636 41.3139 -10.8411 44.2494 2.76687 TIMING: 47038000 CPU: 51595.3, 0.00853394/step Wall: 51595.3, 0.00853394/step, 7.02153 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47038000 1845.7579 10278.6601 6838.7638 92.7478 -68062.6077 -453.3795 0.0000 0.0000 21930.2965 -27529.7612 309.9081 -49460.0576 -27343.7780 309.8454 -23.3356 0.7313 310677.7422 17.9688 18.1943 PRESSURE: 47038500 737.947 -162.083 -290.195 -162.083 263.784 -138.216 -290.195 -138.216 -57.2801 GPRESSURE: 47038500 731.698 -18.396 -153.79 -224.87 169.98 47.5791 -419.704 183.797 95.0642 PRESSAVG: 47038500 -2.29351 -117.183 -91.5003 -117.183 -23.6208 79.6383 -91.5003 79.6383 -1.21007 GPRESSAVG: 47038500 -0.604443 -116.616 -90.3692 -119.396 -25.1851 79.7777 -92.6469 79.9665 -3.68369 TIMING: 47038500 CPU: 51599.6, 0.00863385/step Wall: 51599.6, 0.00863385/step, 7.10254 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47038500 1873.0666 10347.8295 6823.6645 73.8622 -67983.6259 -534.8798 0.0000 0.0000 21910.8694 -27489.2135 309.6336 -49400.0828 -27319.3448 309.4533 314.8170 332.2473 310540.9676 -9.0415 -9.8244 LDB: ============= START OF LOAD BALANCING ============== 51603.6 LDB: ============== END OF LOAD BALANCING =============== 51603.6 LDB: =============== DONE WITH MIGRATION ================ 51603.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51603.9 LDB: Largest compute 2936 load 0.039868 is 13.3% of average load 0.298649 LDB: Average compute 0.010222 is 3.4% of average load 0.298649 LDB: TIME 51603.9 LOAD: AVG 0.298649 MAX 0.327125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51603.9 LOAD: AVG 0.298649 MAX 0.327125 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51603.9 LOAD: AVG 0.298649 MAX 0.314885 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51603.9 LDB: =============== DONE WITH MIGRATION ================ 51603.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47039000 -266.542 -251.5 -135.12 -251.5 -277.54 -21.4622 -135.12 -21.4622 -666.73 GPRESSURE: 47039000 -140.221 -258.182 -69.7882 13.0519 -225.81 -188.101 -104.896 -95.1919 -792.83 PRESSAVG: 47039000 9.72198 -23.6277 -0.272024 -23.6277 20.0225 -63.2526 -0.272024 -63.2526 -36.6433 GPRESSAVG: 47039000 9.09523 -24.4808 -0.479042 -20.8789 18.4799 -63.5955 -0.709324 -64.9877 -36.624 TIMING: 47039000 CPU: 51603.9, 0.00854184/step Wall: 51603.9, 0.00854184/step, 7.02567 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47039000 1908.0143 10352.7688 6849.0306 85.7725 -67778.3825 -574.2873 0.0000 0.0000 21996.0155 -27161.0682 310.8368 -49157.0836 -26983.8910 308.8779 -403.6040 -386.2868 310973.8742 -2.2996 -3.0163 PRESSURE: 47039500 -194.557 -208.531 210.754 -208.531 -58.7986 -339.883 210.754 -339.883 -380.042 GPRESSURE: 47039500 -182.318 -152.815 103.894 -1.12598 -33.2095 -363.398 33.2179 -453.932 -378.936 PRESSAVG: 47039500 19.8936 -0.52269 -28.3477 -0.52269 25.2919 -27.8217 -28.3477 -27.8217 24.7395 GPRESSAVG: 47039500 21.3148 0.351188 -26.5683 -0.304851 26.7755 -28.3595 -30.2479 -29.4452 23.442 TIMING: 47039500 CPU: 51608.2, 0.00851641/step Wall: 51608.2, 0.00851641/step, 7.00356 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47039500 1893.9443 10372.4725 6876.7419 87.9079 -67446.0057 -715.9117 0.0000 0.0000 21876.3355 -27054.5154 309.1455 -48930.8508 -26885.8723 311.4314 -211.1328 -198.1547 310411.8532 23.3083 23.8441 WRITING COORDINATES TO DCD FILE AT STEP 47040000 WRITING COORDINATES TO RESTART FILE AT STEP 47040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040000 -330.799 74.4775 165.347 74.4775 383.857 -157.14 165.347 -157.14 -394.243 GPRESSURE: 47040000 -213.307 -88.8238 159.439 32.4768 379.877 -197.224 261.458 23.8677 -424.783 PRESSAVG: 47040000 -17.617 -61.7122 3.90545 -61.7122 -0.513844 -29.4828 3.90545 -29.4828 -44.9917 GPRESSAVG: 47040000 -17.5256 -63.4919 2.55115 -60.5753 0.0112621 -29.7184 4.78018 -25.7005 -44.8503 TIMING: 47040000 CPU: 51612.4, 0.00853267/step Wall: 51612.4, 0.00853267/step, 7.01575 hours remaining, 3851.933594 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: 47040000 1846.5834 10328.9144 6892.7673 81.7151 -67657.4713 -808.9632 0.0000 0.0000 22060.8066 -27255.6477 311.7524 -49316.4543 -27074.8363 311.2159 -113.7284 -86.0708 311210.3382 -21.0409 -20.7882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47040000 LDB: ============= START OF LOAD BALANCING ============== 51617.2 LDB: ============== END OF LOAD BALANCING =============== 51617.2 LDB: =============== DONE WITH MIGRATION ================ 51617.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51617.6 LDB: Largest compute 952 load 0.042048 is 14.1% of average load 0.298828 LDB: Average compute 0.010217 is 3.4% of average load 0.298828 LDB: TIME 51617.6 LOAD: AVG 0.298828 MAX 0.323576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51617.6 LOAD: AVG 0.298828 MAX 0.323576 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51617.6 LOAD: AVG 0.298828 MAX 0.315079 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51617.6 LDB: =============== DONE WITH MIGRATION ================ 51617.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47040500 43.7003 -85.4399 -79.8708 -85.4399 -620.969 69.838 -79.8708 69.838 559.74 GPRESSURE: 47040500 156.548 -5.22328 -27.4276 -78.7527 -511.16 74.7456 -208.489 140.046 430.743 PRESSAVG: 47040500 -20.3677 -4.4854 -5.53156 -4.4854 32.6098 7.48983 -5.53156 7.48983 -16.936 GPRESSAVG: 47040500 -20.2702 -3.44257 -3.21662 -3.54771 31.666 8.7311 -5.29065 10.0178 -15.9811 TIMING: 47040500 CPU: 51616.7, 0.00852727/step Wall: 51616.7, 0.00852727/step, 7.01012 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47040500 1802.0673 10392.1280 6907.7434 88.4176 -67913.1280 -532.5744 0.0000 0.0000 22057.7997 -27197.5463 311.7099 -49255.3460 -27023.4403 309.9062 -5.8428 25.3770 311823.0024 -1.5647 -1.5285 PRESSURE: 47041000 -797.029 -141.039 -59.5549 -141.039 -97.6819 198.427 -59.5549 198.427 -470.305 GPRESSURE: 47041000 -741.012 86.6647 -218.936 -188.189 -130.838 69.8623 -42.4328 181.343 -452.354 PRESSAVG: 47041000 -30.5525 -27.7644 24.8926 -27.7644 -8.27625 -30.8672 24.8926 -30.8672 -9.66268 GPRESSAVG: 47041000 -31.6228 -27.3723 23.5696 -29.0107 -10.3279 -29.543 24.3181 -30.719 -10.0946 TIMING: 47041000 CPU: 51620.9, 0.00850043/step Wall: 51620.9, 0.00850043/step, 6.98688 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47041000 1800.7365 10376.9667 6893.3745 91.1387 -67584.5508 -610.3119 0.0000 0.0000 21766.6696 -27265.9766 307.5958 -49032.6462 -27087.4685 310.2306 -455.0052 -441.4016 312103.7086 -16.1638 -17.3485 PRESSURE: 47041500 288.177 281.667 -257.168 281.667 793.03 -99.1427 -257.168 -99.1427 423.666 GPRESSURE: 47041500 269.377 136.705 -300.797 112.233 777.04 -180.527 -301.819 -62.2401 445.575 PRESSAVG: 47041500 -33.9393 -46.7173 2.33234 -46.7173 94.2509 19.0832 2.33234 19.0832 26.1471 GPRESSAVG: 47041500 -36.5693 -46.8838 2.60038 -46.6113 92.1384 17.7362 1.54467 20.6183 27.438 TIMING: 47041500 CPU: 51625.2, 0.00849959/step Wall: 51625.2, 0.00849959/step, 6.98501 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47041500 1864.3797 10424.8536 6860.9037 83.7196 -68039.6168 -370.4480 0.0000 0.0000 22019.8576 -27156.3506 311.1737 -49176.2082 -26982.5638 310.2128 501.6240 497.3307 309591.4710 28.8196 27.6690 LDB: ============= START OF LOAD BALANCING ============== 51630.8 LDB: ============== END OF LOAD BALANCING =============== 51630.8 LDB: =============== DONE WITH MIGRATION ================ 51630.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51631.2 LDB: Largest compute 754 load 0.038865 is 13.0% of average load 0.299649 LDB: Average compute 0.010247 is 3.4% of average load 0.299649 LDB: TIME 51631.2 LOAD: AVG 0.299649 MAX 0.323618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51631.2 LOAD: AVG 0.299649 MAX 0.323618 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51631.2 LOAD: AVG 0.299649 MAX 0.315228 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51631.2 LDB: =============== DONE WITH MIGRATION ================ 51631.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47042000 -213.805 53.3451 24.2565 53.3451 20.2864 33.4231 24.2565 33.4231 200.807 GPRESSURE: 47042000 -140.871 -90.0357 70.4236 10.0575 140.626 -74.1306 -82.2714 348.03 107.85 PRESSAVG: 47042000 -68.2226 -22.4677 -7.04751 -22.4677 101.557 38.9911 -7.04751 38.9911 13.0412 GPRESSAVG: 47042000 -69.2857 -21.5875 -7.34901 -22.8919 105.256 36.9294 -7.52628 39.9682 12.5764 TIMING: 47042000 CPU: 51629.5, 0.00851944/step Wall: 51629.5, 0.00851944/step, 7.00014 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47042000 1831.5030 10461.9832 6826.0579 95.4599 -67309.5901 -765.8437 0.0000 0.0000 21915.8522 -26944.5776 309.7040 -48860.4298 -26776.0357 310.7215 2.4294 35.8683 310521.2329 15.4586 16.1822 PRESSURE: 47042500 574.421 62.8205 -200.259 62.8205 1386.74 92.6605 -200.259 92.6605 494.006 GPRESSURE: 47042500 686.736 103.71 -91.6226 153.13 1238.72 245.548 -323.241 -76.5232 579.965 PRESSAVG: 47042500 19.4313 53.0139 12.1506 53.0139 47.6993 -17.4641 12.1506 -17.4641 -4.50411 GPRESSAVG: 47042500 21.8222 54.4097 13.6504 52.6838 46.4913 -19.6777 13.5262 -16.9711 -4.75873 TIMING: 47042500 CPU: 51633.7, 0.00851174/step Wall: 51633.7, 0.00851174/step, 6.99263 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47042500 1851.0495 10437.9684 6900.8721 79.1629 -67794.0282 -574.2732 0.0000 0.0000 22068.2481 -27031.0005 311.8576 -49099.2486 -26865.3458 311.6936 818.3885 835.1412 310272.9494 20.8755 21.1849 PRESSURE: 47043000 -177.796 194.177 -347.651 194.177 -504.947 -524.119 -347.651 -524.119 -248.612 GPRESSURE: 47043000 -193.465 -41.3205 -337.177 139.77 -362.111 -683.328 -163.066 -464.72 -333.149 PRESSAVG: 47043000 -84.3326 -12.469 -38.1798 -12.469 75.8119 13.7403 -38.1798 13.7403 10.6856 GPRESSAVG: 47043000 -84.6428 -11.9881 -38.5417 -13.0943 75.3725 13.2238 -36.8525 13.503 9.72554 TIMING: 47043000 CPU: 51638, 0.00851251/step Wall: 51638, 0.00851251/step, 6.99208 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47043000 1858.4999 10375.4014 6849.4343 72.2559 -67726.9923 -590.1994 0.0000 0.0000 22091.3152 -27070.2852 312.1835 -49161.6004 -26886.5824 311.3840 -310.4516 -296.2417 310626.1691 0.7216 0.1518 PRESSURE: 47043500 -480.18 -37.3669 294.245 -37.3669 -208.888 61.5806 294.245 61.5806 59.3166 GPRESSURE: 47043500 -343.429 111.939 151.416 3.72422 -238.023 46.9336 248.294 101.458 6.94373 PRESSAVG: 47043500 -2.52473 -8.46792 38.9154 -8.46792 -56.1489 -14.9355 38.9154 -14.9355 -5.36718 GPRESSAVG: 47043500 -3.86799 -7.56206 38.7333 -6.14248 -55.9354 -14.5587 39.1688 -14.3941 -5.69874 TIMING: 47043500 CPU: 51642.2, 0.00847735/step Wall: 51642.2, 0.00847735/step, 6.96202 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47043500 1899.5923 10331.1725 6794.1131 77.6754 -67818.9231 -568.5024 0.0000 0.0000 22030.3377 -27254.5346 311.3218 -49284.8722 -27080.6154 310.7916 -209.9171 -191.5028 310524.6224 -21.3469 -21.8341 LDB: ============= START OF LOAD BALANCING ============== 51644.4 LDB: ============== END OF LOAD BALANCING =============== 51644.4 LDB: =============== DONE WITH MIGRATION ================ 51644.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51644.8 LDB: Largest compute 754 load 0.042261 is 14.2% of average load 0.298543 LDB: Average compute 0.010238 is 3.4% of average load 0.298543 LDB: TIME 51644.8 LOAD: AVG 0.298543 MAX 0.319973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51644.8 LOAD: AVG 0.298543 MAX 0.319973 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51644.8 LOAD: AVG 0.298543 MAX 0.314831 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51644.8 LDB: =============== DONE WITH MIGRATION ================ 51644.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47044000 -553.467 -111.301 -117.145 -111.301 -180.034 -72.6356 -117.145 -72.6356 -357.399 GPRESSURE: 47044000 -467.331 51.3485 -334.024 -163.245 -243.592 -109.801 -95.833 -302.528 -332.95 PRESSAVG: 47044000 -46.1391 -14.0732 31.7375 -14.0732 32.2396 -71.6244 31.7375 -71.6244 18.1858 GPRESSAVG: 47044000 -46.3153 -14.0805 31.6494 -13.3357 32.921 -71.5925 32.6329 -72.5114 18.1602 TIMING: 47044000 CPU: 51646.4, 0.00848914/step Wall: 51646.4, 0.00848915/step, 6.97053 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47044000 1868.8249 10373.8348 6848.6379 77.3700 -67719.8972 -660.9730 0.0000 0.0000 21748.0102 -27464.1923 307.3321 -49212.2026 -27297.7928 309.1614 -363.6336 -347.9576 311147.7353 1.4288 1.5886 PRESSURE: 47044500 -539.425 76.0867 -290.044 76.0867 -395.296 -361.386 -290.044 -361.386 -469.834 GPRESSURE: 47044500 -600.53 25.2094 -152.47 227.057 -278.413 -354.324 -178.225 -413.685 -457 PRESSAVG: 47044500 -52.4462 -10.2434 4.30771 -10.2434 33.0672 -0.799642 4.30771 -0.799641 -4.09439 GPRESSAVG: 47044500 -52.5586 -13.1351 4.03375 -10.4955 33.7031 1.04398 2.49719 -1.03913 -4.7988 TIMING: 47044500 CPU: 51650.7, 0.00848438/step Wall: 51650.7, 0.00848438/step, 6.96544 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47044500 1873.6012 10309.3539 6887.3589 83.3526 -67773.7663 -761.3527 0.0000 0.0000 21787.0495 -27594.4029 307.8838 -49381.4524 -27422.5428 308.5392 -468.1851 -445.3144 309643.1119 -7.8245 -7.8848 WRITING COORDINATES TO DCD FILE AT STEP 47045000 WRITING COORDINATES TO RESTART FILE AT STEP 47045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47045000 -378.479 -122.323 36.5016 -122.323 -877 -47.8996 36.5016 -47.8996 -678.775 GPRESSURE: 47045000 -388.49 -172.02 85.2312 -47.8431 -806.187 -223.369 65.5422 107.374 -688.095 PRESSAVG: 47045000 -15.6916 101.253 19.8395 101.253 -3.1299 35.3233 19.8395 35.3233 7.94498 GPRESSAVG: 47045000 -16.0562 101.26 21.5453 98.4822 -2.30371 35.4397 21.6763 34.7568 7.93403 TIMING: 47045000 CPU: 51655, 0.00852202/step Wall: 51655, 0.00852202/step, 6.99516 hours remaining, 3851.933594 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: 47045000 1928.4507 10266.6740 6849.7371 85.7169 -67721.6813 -701.3003 0.0000 0.0000 21914.1246 -27378.2783 309.6796 -49292.4029 -27208.0236 309.0112 -644.7514 -627.5907 310658.9882 -3.6255 -3.4753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47045000 LDB: ============= START OF LOAD BALANCING ============== 51658 LDB: ============== END OF LOAD BALANCING =============== 51658 LDB: =============== DONE WITH MIGRATION ================ 51658 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51658.4 LDB: Largest compute 754 load 0.041884 is 14.0% of average load 0.299768 LDB: Average compute 0.010268 is 3.4% of average load 0.299768 LDB: TIME 51658.4 LOAD: AVG 0.299768 MAX 0.327734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51658.4 LOAD: AVG 0.299768 MAX 0.327734 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51658.4 LOAD: AVG 0.299768 MAX 0.316195 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51658.4 LDB: =============== DONE WITH MIGRATION ================ 51658.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47045500 475.282 -107.318 385.756 -107.318 32.5507 125.395 385.756 125.395 -143.175 GPRESSURE: 47045500 585.965 -17.5614 419.842 -34.6623 167.328 79.7498 283.689 294.032 -296.634 PRESSAVG: 47045500 -32.0726 48.4798 14.373 48.4798 46.5194 26.9404 14.373 26.9404 -17.7983 GPRESSAVG: 47045500 -30.2034 46.9564 13.4879 48.9525 45.4104 26.3255 14.0473 24.0264 -18.746 TIMING: 47045500 CPU: 51659.2, 0.00850928/step Wall: 51659.2, 0.00850928/step, 6.98352 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47045500 1859.1880 10352.0292 6825.5439 90.4223 -67674.1527 -513.7684 0.0000 0.0000 21799.8448 -27260.8928 308.0646 -49060.7376 -27100.7480 310.0909 121.5525 152.2197 310875.9660 -1.1172 -1.1796 PRESSURE: 47046000 -170.315 3.24995 76.6365 3.24995 -127.758 -248.665 76.6365 -248.665 881.123 GPRESSURE: 47046000 -333.786 35.2316 -14.7145 14.8969 -57.7714 -437.086 62.9372 94.1169 1047.51 PRESSAVG: 47046000 -40.5505 32.3465 49.292 32.3465 14.9197 25.0851 49.292 25.0851 21.2387 GPRESSAVG: 47046000 -40.7087 34.7919 50.1608 30.7362 16.5893 24.4841 50.1064 24.2536 21.9253 TIMING: 47046000 CPU: 51663.5, 0.008494/step Wall: 51663.5, 0.008494/step, 6.9698 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47046000 1802.5414 10303.7912 6923.9057 78.8133 -67421.3897 -758.5217 0.0000 0.0000 22057.9318 -27012.9280 311.7118 -49070.8598 -26837.4402 309.5438 194.3500 218.6495 312295.0251 -1.4640 -0.7314 PRESSURE: 47046500 -218.742 206.259 540.061 206.259 -265.374 -450.949 540.061 -450.949 -369.122 GPRESSURE: 47046500 -81.1518 190.156 442.08 135.653 -259.566 -245.997 514.697 -432.665 -399.611 PRESSAVG: 47046500 -51.2239 74.022 37.3519 74.022 -10.2819 -24.7905 37.3519 -24.7905 -33.3605 GPRESSAVG: 47046500 -50.5797 73.3548 37.5142 72.8648 -10.6303 -23.0815 38.2708 -25.2758 -33.1688 TIMING: 47046500 CPU: 51667.7, 0.00848925/step Wall: 51667.7, 0.00848925/step, 6.96472 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47046500 1874.9097 10318.7106 6875.5283 81.3138 -67746.5896 -689.4053 0.0000 0.0000 22130.2835 -27155.2490 312.7342 -49285.5325 -26975.0331 310.1361 -284.4127 -246.7765 311934.1823 -31.6221 -31.4596 LDB: ============= START OF LOAD BALANCING ============== 51671.6 LDB: ============== END OF LOAD BALANCING =============== 51671.6 LDB: =============== DONE WITH MIGRATION ================ 51671.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51672 LDB: Largest compute 754 load 0.041585 is 14.0% of average load 0.297882 LDB: Average compute 0.010197 is 3.4% of average load 0.297882 LDB: TIME 51672 LOAD: AVG 0.297882 MAX 0.326367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51672 LOAD: AVG 0.297882 MAX 0.326367 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51672 LOAD: AVG 0.297882 MAX 0.313972 PROXIES: TOTAL 1106 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51672 LDB: =============== DONE WITH MIGRATION ================ 51672 Info: useSync: 1 useProxySync: 0 PRESSURE: 47047000 -622.805 -38.2469 412.072 -38.2469 -377.482 71.8476 412.072 71.8476 313.414 GPRESSURE: 47047000 -408.546 -47.8782 352.401 53.6649 -379.484 141.944 9.55693 123.26 182.418 PRESSAVG: 47047000 4.4257 76.0469 57.3107 76.0469 -17.6765 -45.5239 57.3107 -45.5239 -6.54303 GPRESSAVG: 47047000 5.08903 72.7231 58.546 76.8319 -15.1785 -44.1105 57.8187 -46.9713 -5.84082 TIMING: 47047000 CPU: 51672, 0.00853536/step Wall: 51672, 0.00853536/step, 7.00137 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47047000 1815.2735 10470.2069 6948.0174 83.0669 -67792.7046 -621.8067 0.0000 0.0000 21922.1126 -27175.8339 309.7924 -49097.9465 -26998.1200 310.0618 -228.9577 -201.8708 311172.4934 -6.5980 -5.3101 PRESSURE: 47047500 -266.428 208.148 49.6357 208.148 -202.809 380.772 49.6357 380.772 82.1496 GPRESSURE: 47047500 -178.063 126.712 15.3097 39.5102 -221.715 226.344 144.283 326.771 65.9586 PRESSAVG: 47047500 -41.7346 1.70047 23.2568 1.70047 37.9938 -1.65214 23.2568 -1.65214 -8.63395 GPRESSAVG: 47047500 -44.1882 -0.0646675 23.8 0.762696 37.1892 -2.81897 23.0935 0.773604 -7.49072 TIMING: 47047500 CPU: 51676.2, 0.00853204/step Wall: 51676.2, 0.00853204/step, 6.99745 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47047500 1934.4593 10432.7506 6884.4573 78.0675 -67662.7429 -640.4715 0.0000 0.0000 21845.5168 -27127.9630 308.7100 -48973.4798 -26951.3438 310.7091 -129.0290 -111.2730 311251.6397 -4.1249 -4.8299 PRESSURE: 47048000 81.5122 -49.5684 13.2584 -49.5684 -378.099 -108.945 13.2584 -108.945 157.545 GPRESSURE: 47048000 4.59549 100.777 -43.4718 -120.761 -200.043 -175.222 -80.1289 195.49 148.023 PRESSAVG: 47048000 -0.136158 -4.32026 -0.0294182 -4.32026 5.48656 -49.2389 -0.0294182 -49.2389 13.6822 GPRESSAVG: 47048000 2.14941 -3.2177 -0.101775 -6.31973 6.95461 -50.386 0.332038 -48.1865 12.7392 TIMING: 47048000 CPU: 51680.5, 0.00847886/step Wall: 51680.5, 0.00847886/step, 6.95267 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47048000 1870.0804 10290.1970 6854.3861 79.8537 -67805.2008 -589.5986 0.0000 0.0000 22100.7790 -27199.5032 312.3173 -49300.2822 -27026.0404 310.9702 -46.3473 -15.8082 310605.5345 6.3442 7.2811 LDB: ============= START OF LOAD BALANCING ============== 51685.3 LDB: ============== END OF LOAD BALANCING =============== 51685.3 LDB: =============== DONE WITH MIGRATION ================ 51685.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51685.6 LDB: Largest compute 754 load 0.043855 is 14.6% of average load 0.300350 LDB: Average compute 0.010235 is 3.4% of average load 0.300350 LDB: TIME 51685.6 LOAD: AVG 0.30035 MAX 0.326775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51685.6 LOAD: AVG 0.30035 MAX 0.326775 PROXIES: TOTAL 1106 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51685.6 LOAD: AVG 0.30035 MAX 0.316543 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51685.6 LDB: =============== DONE WITH MIGRATION ================ 51685.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47048500 711.392 -192.488 -484.708 -192.488 -152.876 -94.5995 -484.708 -94.5995 231.9 GPRESSURE: 47048500 616.445 -139.074 -316.463 -180.888 133.543 27.7803 -551.568 6.60372 84.7807 PRESSAVG: 47048500 -53.9734 31.5898 16.1244 31.5898 22.7236 6.52627 16.1244 6.52627 37.8935 GPRESSAVG: 47048500 -55.1794 30.7867 15.476 31.2 23.3112 7.90908 12.4904 3.98737 37.4953 TIMING: 47048500 CPU: 51684.7, 0.00854262/step Wall: 51684.7, 0.00854262/step, 7.00376 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47048500 1856.8613 10385.2930 6844.9574 75.2594 -67624.8771 -785.7037 0.0000 0.0000 21859.8448 -27388.3650 308.9125 -49248.2098 -27216.5214 309.5184 263.4720 278.2562 311379.0109 2.2146 1.8757 PRESSURE: 47049000 285.998 -329.266 -323.532 -329.266 401.68 -71.3719 -323.532 -71.3719 -414.801 GPRESSURE: 47049000 169.459 -154.54 -291.529 -185.036 562.233 -68.9856 -341.626 -114.317 -356.062 PRESSAVG: 47049000 16.0422 -3.68216 -71.8133 -3.68216 21.333 6.55526 -71.8133 6.55526 8.11527 GPRESSAVG: 47049000 17.3802 -1.24999 -71.4356 -4.42978 21.1503 6.03093 -70.2906 6.67728 8.90853 TIMING: 47049000 CPU: 51689, 0.00847027/step Wall: 51689, 0.00847027/step, 6.94327 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47049000 1802.1681 10391.5775 6854.6714 82.4513 -67582.7380 -743.3373 0.0000 0.0000 21768.5377 -27426.6693 307.6222 -49195.2069 -27251.2088 309.3268 90.9593 125.2099 309481.4293 15.1635 15.8130 PRESSURE: 47049500 -694.575 -274.216 75.4782 -274.216 -324.028 -225.31 75.4782 -225.31 278.662 GPRESSURE: 47049500 -579.734 -370.596 -70.6117 -193.785 -384.539 -89.7196 151.046 -74.7913 239.889 PRESSAVG: 47049500 -74.2651 17.8233 26.514 17.8233 6.55954 -45.9468 26.514 -45.9468 -14.5981 GPRESSAVG: 47049500 -74.0111 15.2767 24.1002 21.8903 5.48729 -45.1039 27.3198 -46.098 -15.483 TIMING: 47049500 CPU: 51693.2, 0.00849903/step Wall: 51693.2, 0.00849903/step, 6.96566 hours remaining, 3851.933594 MB of memory in use. ENERGY: 47049500 1870.3074 10267.3852 6843.5243 81.2545 -67591.0394 -790.7092 0.0000 0.0000 22051.1312 -27268.1459 311.6157 -49319.2771 -27105.9857 308.9946 -246.6471 -241.4613 311181.3091 -27.4346 -28.0023 LDB: ============= START OF LOAD BALANCING ============== 51698.9 LDB: ============== END OF LOAD BALANCING =============== 51698.9 LDB: =============== DONE WITH MIGRATION ================ 51698.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51699.2 LDB: Largest compute 2959 load 0.040118 is 13.4% of average load 0.298363 LDB: Average compute 0.010208 is 3.4% of average load 0.298363 LDB: TIME 51699.2 LOAD: AVG 0.298363 MAX 0.325758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.93 MB LDB: TIME 51699.2 LOAD: AVG 0.298363 MAX 0.325758 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: TIME 51699.2 LOAD: AVG 0.298363 MAX 0.31457 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3851.93 MB LDB: ============== END OF LOAD BALANCING =============== 51699.2 LDB: =============== DONE WITH MIGRATION ================ 51699.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47050000 -525.409 -181.067 122.878 -181.067 246.602 293.121 122.878 293.121 271.328 GPRESSURE: 47050000 -342.856 -50.0555 89.9117 -102.237 110.709 354.112 185.704 314.451 228.198 PRESSAVG: 47050000 -87.077 17.5823 14.0475 17.5823 81.0581 19.7757 14.0475 19.7757 -5.84665 GPRESSAVG: 47050000 -85.86 18.9893 15.6176 16.6788 81.8143 17.6158 14.1182 21.5424 -6.90736 TIMING: 47050000 CPU: 51697.5, 0.00857561/step Wall: 51697.5, 0.00857561/step, 7.02724 hours remaining, 3852.199219 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: 47050000 1877.6152 10158.4371 6914.9759 84.8968 -68064.3318 -459.4246 0.0000 0.0000 21905.4353 -27582.3961 309.5568 -49487.8314 -27404.3913 309.3504 -2.4929 -1.3163 311157.5348 -3.9552 -3.6510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47050000 WRITING COORDINATES TO DCD FILE AT STEP 47050000 WRITING COORDINATES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47050500 320.464 312.56 -244.454 312.56 -70.9415 -109.005 -244.454 -109.005 320.043 GPRESSURE: 47050500 284.7 267.663 -205.246 251.353 139.503 -125.726 -194.649 -130.614 235.18 PRESSAVG: 47050500 -63.1232 2.90984 13.0503 2.90984 12.0837 -64.1481 13.0503 -64.1481 58.1681 GPRESSAVG: 47050500 -63.1546 3.9772 14.4897 2.70796 13.5306 -62.6975 13.8794 -64.6517 59.0935 TIMING: 47050500 CPU: 51701.8, 0.00863486/step Wall: 51701.8, 0.00863486/step, 7.07459 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47050500 1817.1429 10441.3481 6922.8914 75.3685 -67823.6229 -576.5104 0.0000 0.0000 21921.2799 -27222.1025 309.7807 -49143.3823 -27061.2778 309.8684 189.8550 219.7941 311299.5740 2.3762 3.1565 PRESSURE: 47051000 -98.6013 -59.875 225.079 -59.875 903.24 178.639 225.079 178.639 -292.819 GPRESSURE: 47051000 -213.761 -66.6071 93.2057 68.4445 973.526 90.5651 217.066 192.2 -104.075 PRESSAVG: 47051000 -20.5635 53.026 11.174 53.026 43.3207 47.4174 11.174 47.4174 7.5432 GPRESSAVG: 47051000 -18.9471 52.4406 10.3883 54.3787 42.4376 48.2397 7.82128 48.5364 9.04634 TIMING: 47051000 CPU: 51706.1, 0.00859775/step Wall: 51706.1, 0.00859775/step, 7.04299 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47051000 1829.0796 10384.7924 6892.4511 74.5009 -67681.2378 -562.4241 0.0000 0.0000 22060.6831 -27002.1547 311.7507 -49062.8378 -26835.5603 310.4154 170.6063 218.5633 310554.3388 10.1002 10.8456 PRESSURE: 47051500 590.699 -91.0187 78.5642 -91.0187 -640.912 -174.646 78.5642 -174.646 -230.691 GPRESSURE: 47051500 457.067 -61.383 28.2211 87.6146 -360.13 -252.907 -67.3112 -321.437 -324.478 PRESSAVG: 47051500 13.2414 14.6685 -37.1149 14.6685 -35.3129 -10.493 -37.1149 -10.493 28.8406 GPRESSAVG: 47051500 13.3316 15.6446 -35.0113 13.869 -37.7485 -11.9976 -39.252 -11.077 29.2963 TIMING: 47051500 CPU: 51710.5, 0.0086562/step Wall: 51710.5, 0.0086562/step, 7.08967 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47051500 1920.3817 10401.5909 6904.1952 79.2166 -67458.0942 -823.1462 0.0000 0.0000 22246.5431 -26729.3130 314.3771 -48975.8561 -26553.7262 312.2124 -93.6347 -75.8473 312497.4283 2.2564 1.6264 LDB: ============= START OF LOAD BALANCING ============== 51712.7 LDB: ============== END OF LOAD BALANCING =============== 51712.7 LDB: =============== DONE WITH MIGRATION ================ 51712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51713 LDB: Largest compute 128 load 0.042030 is 14.1% of average load 0.298272 LDB: Average compute 0.010205 is 3.4% of average load 0.298272 LDB: TIME 51713 LOAD: AVG 0.298272 MAX 0.325738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51713 LOAD: AVG 0.298272 MAX 0.325738 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51713 LOAD: AVG 0.298272 MAX 0.314555 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51713 LDB: =============== DONE WITH MIGRATION ================ 51713 Info: useSync: 1 useProxySync: 0 PRESSURE: 47052000 -24.834 -49.0865 -58.0155 -49.0865 -276.36 284.236 -58.0155 284.236 112.125 GPRESSURE: 47052000 -13.8296 117.77 -41.7563 106.725 -277.366 206.318 -65.6508 262.148 147.298 PRESSAVG: 47052000 106.472 75.1729 -32.4752 75.1729 -54.3593 70.7154 -32.4752 70.7154 5.4807 GPRESSAVG: 47052000 106.865 75.3771 -32.3186 74.4379 -54.1992 72.8801 -32.325 71.7559 4.39752 TIMING: 47052000 CPU: 51714.8, 0.00863018/step Wall: 51714.8, 0.00863018/step, 7.06716 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47052000 1960.8122 10395.4377 6856.0990 85.1288 -67806.9102 -552.8354 0.0000 0.0000 22078.8898 -26983.3781 312.0079 -49062.2679 -26802.1266 312.7041 -63.0230 -47.9661 311320.2987 19.1978 19.0211 PRESSURE: 47052500 -34.3023 -246.232 -192.485 -246.232 -443.47 -742.384 -192.485 -742.384 -172.241 GPRESSURE: 47052500 -115.246 -201.425 -277.294 -199.561 -294.031 -658.925 -228.809 -810.044 -132.218 PRESSAVG: 47052500 24.7072 -9.004 2.39011 -9.004 -74.951 36.0829 2.39011 36.0829 11.6994 GPRESSAVG: 47052500 23.3434 -8.52845 0.739304 -8.62577 -73.7078 34.4028 2.23449 36.4062 13.164 TIMING: 47052500 CPU: 51719.1, 0.00864885/step Wall: 51719.1, 0.00864885/step, 7.08124 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47052500 1924.5998 10387.3943 6883.5387 85.5727 -67752.4141 -609.0370 0.0000 0.0000 22021.3793 -27058.9663 311.1952 -49080.3456 -26888.9741 312.1493 -216.6710 -180.4983 311603.4911 -12.8481 -12.4002 PRESSURE: 47053000 416.833 202.184 474.881 202.184 253.128 -209.415 474.881 -209.415 -175.974 GPRESSURE: 47053000 447.023 42.3546 407.918 -38.6063 218.528 -52.8988 579.064 -255.282 -108.75 PRESSAVG: 47053000 24.0295 -28.7324 -7.90608 -28.7324 -47.6643 9.70346 -7.90608 9.70346 -15.5528 GPRESSAVG: 47053000 21.69 -26.5526 -7.6957 -30.4619 -48.1444 10.027 -6.3608 11.4948 -15.4032 TIMING: 47053000 CPU: 51723.4, 0.00859358/step Wall: 51723.4, 0.00859358/step, 7.0348 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47053000 1951.1327 10487.3825 6918.6161 86.8970 -68000.4425 -370.7247 0.0000 0.0000 21997.8459 -26929.2929 310.8627 -48927.1388 -26760.3015 311.7502 164.6624 185.6001 312534.0120 -13.0625 -13.9525 LDB: ============= START OF LOAD BALANCING ============== 51726.5 LDB: ============== END OF LOAD BALANCING =============== 51726.5 LDB: =============== DONE WITH MIGRATION ================ 51726.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51726.8 LDB: Largest compute 754 load 0.044449 is 14.9% of average load 0.297450 LDB: Average compute 0.010195 is 3.4% of average load 0.297450 LDB: TIME 51726.8 LOAD: AVG 0.29745 MAX 0.326934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51726.9 LOAD: AVG 0.29745 MAX 0.326934 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51726.9 LOAD: AVG 0.29745 MAX 0.313684 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51726.9 LDB: =============== DONE WITH MIGRATION ================ 51726.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47053500 -65.5612 81.8358 -63.9752 81.8358 -542.049 92.6414 -63.9752 92.6414 -526.374 GPRESSURE: 47053500 -108.496 43.4412 -210.394 319.065 -387.413 -158.836 104.514 106.569 -596.116 PRESSAVG: 47053500 23.9144 -75.3809 -90.8852 -75.3809 -66.8331 -18.7136 -90.8852 -18.7136 -7.91406 GPRESSAVG: 47053500 24.0889 -77.0512 -89.9285 -73.9151 -66.8026 -20.3415 -92.0397 -20.7085 -8.00117 TIMING: 47053500 CPU: 51727.7, 0.00860762/step Wall: 51727.7, 0.00860762/step, 7.04509 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47053500 1885.2057 10451.1432 6914.8280 84.8914 -67622.9680 -621.0566 0.0000 0.0000 21911.8765 -26996.0799 309.6478 -48907.9564 -26824.7706 310.4917 -377.9946 -364.0083 312777.0197 -16.9443 -16.9049 PRESSURE: 47054000 -288.771 -252.904 101.915 -252.904 -406.437 17.1732 101.915 17.1732 82.2318 GPRESSURE: 47054000 -102.59 -277.055 30.3965 -80.4233 -545.327 80.0137 84.7396 -176.666 102.886 PRESSAVG: 47054000 50.0742 -53.0891 -24.2335 -53.0891 -48.485 5.44594 -24.2335 5.44594 12.9846 GPRESSAVG: 47054000 49.9135 -53.3327 -23.7302 -51.5286 -46.5438 4.80722 -23.2775 8.93339 12.2228 TIMING: 47054000 CPU: 51732, 0.00853125/step Wall: 51732, 0.00853125/step, 6.98141 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47054000 1885.2485 10465.8770 6864.3297 78.5711 -67448.4930 -715.9071 0.0000 0.0000 21935.3147 -26935.0590 309.9790 -48870.3737 -26762.2530 311.9195 -204.3254 -181.6769 312109.2112 4.8579 5.1975 PRESSURE: 47054500 686.685 29.2481 -14.3013 29.2481 266.867 -163.151 -14.3013 -163.151 -238.909 GPRESSURE: 47054500 754.194 53.7425 73.4344 -54.5944 119.441 58.3808 7.23485 -79.9975 -130.324 PRESSAVG: 47054500 8.53436 -79.8232 16.0363 -79.8232 -21.7549 6.39777 16.0363 6.39777 33.1861 GPRESSAVG: 47054500 8.5037 -80.2808 16.6275 -79.1814 -23.4873 7.87499 16.1844 5.0384 34.8228 TIMING: 47054500 CPU: 51736.2, 0.00850201/step Wall: 51736.2, 0.00850201/step, 6.9563 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47054500 1891.5658 10534.7803 6902.3853 82.9218 -67769.1241 -552.0177 0.0000 0.0000 22095.7963 -26813.6921 312.2469 -48909.4884 -26646.4682 311.4510 238.2145 247.7702 310799.7011 6.6552 6.6131 LDB: ============= START OF LOAD BALANCING ============== 51740.2 LDB: ============== END OF LOAD BALANCING =============== 51740.2 LDB: =============== DONE WITH MIGRATION ================ 51740.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51740.5 LDB: Largest compute 754 load 0.042509 is 14.2% of average load 0.299688 LDB: Average compute 0.010214 is 3.4% of average load 0.299688 LDB: TIME 51740.5 LOAD: AVG 0.299688 MAX 0.328038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51740.5 LOAD: AVG 0.299688 MAX 0.328038 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51740.5 LOAD: AVG 0.299688 MAX 0.316108 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51740.5 LDB: =============== DONE WITH MIGRATION ================ 51740.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47055000 WRITING COORDINATES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47055000 403.205 -33.8054 -62.4723 -33.8054 -554.029 -102.72 -62.4723 -102.72 -177.424 GPRESSURE: 47055000 332.559 106.416 12.3559 13.6048 -371.374 -182.331 -126.121 58.9914 -180.371 PRESSAVG: 47055000 64.3382 11.481 21.7302 11.481 -43.0472 -15.1083 21.7302 -15.1083 0.653358 GPRESSAVG: 47055000 64.3438 11.7102 23.6093 9.59396 -43.2708 -13.7226 21.3284 -16.3335 -1.27796 TIMING: 47055000 CPU: 51740.5, 0.00853941/step Wall: 51740.5, 0.00853941/step, 6.98572 hours remaining, 3852.199219 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: 47055000 1907.9916 10398.0117 6873.6569 79.5286 -67754.0134 -503.1811 0.0000 0.0000 22091.0370 -26906.9687 312.1796 -48998.0057 -26738.7292 311.6077 -109.4159 -73.0624 311745.7066 7.3148 6.5984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47055000 PRESSURE: 47055500 255.261 -346.547 61.8155 -346.547 364.063 -53.0974 61.8155 -53.0974 125.002 GPRESSURE: 47055500 150.238 -241.476 94.1163 -124.492 466.605 -3.83218 182.12 21.317 125.938 PRESSAVG: 47055500 -35.2137 -11.6289 2.37633 -11.6289 -33.5177 29.5489 2.37633 29.5489 -21.8867 GPRESSAVG: 47055500 -34.7443 -12.5032 2.0772 -11.4678 -33.757 28.9505 4.37173 29.7967 -23.9313 TIMING: 47055500 CPU: 51744.7, 0.00846058/step Wall: 51744.7, 0.00846058/step, 6.92005 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47055500 1918.4347 10283.1777 6949.1867 79.3237 -68000.5141 -453.0495 0.0000 0.0000 21936.4322 -27287.0085 309.9948 -49223.4407 -27119.8159 310.2368 248.1085 247.5939 310614.9298 -30.2060 -30.8109 PRESSURE: 47056000 -242.166 217.039 -177.682 217.039 -641.59 101.791 -177.682 101.791 456.292 GPRESSURE: 47056000 -345.089 121.546 -110.248 118.34 -609.006 -30.6795 -262.585 37.7105 480.211 PRESSAVG: 47056000 10.1289 -12.4303 52.7047 -12.4303 17.174 -20.214 52.7047 -20.214 3.2266 GPRESSAVG: 47056000 10.1933 -16.7645 50.7808 -13.4604 17.7356 -22.925 50.8688 -20.4867 4.07012 TIMING: 47056000 CPU: 51749, 0.00850291/step Wall: 51749, 0.00850291/step, 6.95349 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47056000 1871.4734 10434.8294 6839.5096 76.4120 -67698.8949 -734.6737 0.0000 0.0000 21741.5285 -27469.8158 307.2405 -49211.3443 -27304.9834 308.6677 -142.4880 -157.9611 311245.4819 10.1765 10.6664 LDB: ============= START OF LOAD BALANCING ============== 51753.8 LDB: ============== END OF LOAD BALANCING =============== 51753.8 LDB: =============== DONE WITH MIGRATION ================ 51753.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51754.1 LDB: Largest compute 754 load 0.041382 is 13.8% of average load 0.299776 LDB: Average compute 0.010218 is 3.4% of average load 0.299776 LDB: TIME 51754.1 LOAD: AVG 0.299776 MAX 0.326993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51754.1 LOAD: AVG 0.299776 MAX 0.326993 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51754.1 LOAD: AVG 0.299776 MAX 0.315912 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51754.1 LDB: =============== DONE WITH MIGRATION ================ 51754.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47056500 219.41 -358.918 149.155 -358.918 -306.732 -27.7874 149.155 -27.7874 1149.51 GPRESSURE: 47056500 332.13 -518.669 167.757 -25.9499 -212.954 -6.40718 214.062 -29.764 978.779 PRESSAVG: 47056500 1.17094 -58.7613 17.2854 -58.7613 -44.1753 37.9596 17.2854 37.9596 -40.5809 GPRESSAVG: 47056500 1.5469 -57.1309 18.2552 -60.3228 -43.8215 37.0783 15.7776 37.1187 -39.6056 TIMING: 47056500 CPU: 51753.2, 0.0085397/step Wall: 51753.2, 0.0085397/step, 6.98239 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47056500 1797.4638 10331.5942 6828.6965 89.1026 -67435.4665 -747.1545 0.0000 0.0000 21782.6657 -27353.0982 307.8218 -49135.7639 -27187.1256 308.0735 354.0625 365.9850 310946.1316 -27.8617 -27.2934 PRESSURE: 47057000 -223.63 -102.253 18.2109 -102.253 -72.4888 204.005 18.2109 204.005 337.509 GPRESSURE: 47057000 -182.553 -114.384 -19.3729 38.3287 -46.5289 155.882 124.613 16.0925 386.496 PRESSAVG: 47057000 12.1704 35.3605 27.0361 35.3605 9.00032 41.0351 27.0361 41.0351 -12.918 GPRESSAVG: 47057000 11.5283 36.9576 24.9838 36.1274 7.56324 41.502 28.1685 40.7608 -14.9255 TIMING: 47057000 CPU: 51757.5, 0.00846286/step Wall: 51757.5, 0.00846286/step, 6.91839 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47057000 1925.7942 10217.9539 6869.1589 82.6361 -67522.4930 -731.0348 0.0000 0.0000 21830.9224 -27327.0623 308.5038 -49157.9847 -27149.5824 309.9345 13.7968 52.4715 311757.4982 2.7509 1.3887 PRESSURE: 47057500 -186.742 50.2861 -187.953 50.2861 -908.64 -537.254 -187.953 -537.254 -374.056 GPRESSURE: 47057500 -143.251 46.2009 -218.1 -77.9422 -864.221 -282.22 -119.404 -235.163 -308.968 PRESSAVG: 47057500 -36.9598 -14.0934 -16.2722 -14.0934 10.4989 20.4708 -16.2722 20.4708 27.3433 GPRESSAVG: 47057500 -36.4619 -14.2554 -16.2624 -14.538 11.4114 18.7495 -15.3582 19.6554 26.3976 TIMING: 47057500 CPU: 51761.7, 0.00848346/step Wall: 51761.7, 0.00848346/step, 6.93405 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47057500 1910.1280 10438.1751 6823.7099 77.3812 -67688.2490 -705.1969 0.0000 0.0000 21838.9202 -27305.1315 308.6168 -49144.0517 -27132.9391 310.0878 -489.8126 -438.8135 311379.7014 0.2941 0.4490 LDB: ============= START OF LOAD BALANCING ============== 51767.3 LDB: ============== END OF LOAD BALANCING =============== 51767.3 LDB: =============== DONE WITH MIGRATION ================ 51767.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51767.7 LDB: Largest compute 754 load 0.040464 is 13.5% of average load 0.298756 LDB: Average compute 0.010190 is 3.4% of average load 0.298756 LDB: TIME 51767.7 LOAD: AVG 0.298756 MAX 0.325757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51767.7 LOAD: AVG 0.298756 MAX 0.325757 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51767.7 LOAD: AVG 0.298756 MAX 0.314948 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51767.7 LDB: =============== DONE WITH MIGRATION ================ 51767.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47058000 97.9067 191.002 111.771 191.002 -243.774 -117.982 111.771 -117.982 380.074 GPRESSURE: 47058000 29.6195 32.8802 17.9689 206.458 -78.1228 -50.1669 184.499 -58.5959 352.898 PRESSAVG: 47058000 -24.3503 -36.6526 -10.6609 -36.6526 -23.3638 17.6479 -10.6609 17.6479 -9.55133 GPRESSAVG: 47058000 -25.2773 -37.2209 -10.6155 -35.2747 -22.2306 16.8033 -12.4648 19.122 -8.78365 TIMING: 47058000 CPU: 51766, 0.00850225/step Wall: 51766, 0.00850225/step, 6.94823 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47058000 1870.1848 10324.4785 6847.3474 93.2820 -67578.2730 -585.7148 0.0000 0.0000 22058.4163 -26970.2789 311.7186 -49028.6951 -26793.2666 310.3281 78.0689 101.4647 312150.0592 -19.0885 -18.7638 PRESSURE: 47058500 -852.081 375.769 60.8353 375.769 -242.029 -358.042 60.8353 -358.042 -210.933 GPRESSURE: 47058500 -753.553 227.04 78.6929 304.967 -195.859 -385.272 -193.827 -346.39 -320.332 PRESSAVG: 47058500 42.2746 -15.718 16.9738 -15.718 -17.2852 -12.3157 16.9738 -12.3157 -9.99981 GPRESSAVG: 47058500 41.6456 -17.0266 18.0506 -15.8084 -18.0068 -11.889 15.515 -12.0314 -9.22332 TIMING: 47058500 CPU: 51770.2, 0.00851726/step Wall: 51770.2, 0.00851726/step, 6.95931 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47058500 1925.2564 10232.0466 6892.0387 71.6004 -67518.1971 -579.3343 0.0000 0.0000 21939.4648 -27037.1246 310.0377 -48976.5894 -26867.5004 310.9444 -435.0143 -423.2477 312483.7915 4.9965 4.8051 PRESSURE: 47059000 79.1711 -308.889 -240.888 -308.889 533.926 -112.845 -240.888 -112.845 191.3 GPRESSURE: 47059000 43.2129 -193.693 -159.525 -341.573 558.215 56.3488 -36.7463 0.475463 274.4 PRESSAVG: 47059000 -2.74735 38.8325 -2.70853 38.8325 -18.7458 5.65097 -2.70853 5.65097 3.32963 GPRESSAVG: 47059000 -2.54097 40.5076 -3.56281 36.9172 -16.4981 5.65461 -2.69556 6.47307 4.00011 TIMING: 47059000 CPU: 51774.5, 0.00847779/step Wall: 51774.5, 0.00847779/step, 6.92588 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47059000 1898.0021 10282.9203 6882.1515 77.4569 -67876.3302 -374.0568 0.0000 0.0000 21791.1418 -27318.7144 307.9416 -49109.8562 -27148.1459 310.1642 268.1324 291.9428 311123.2745 -6.0545 -5.0130 PRESSURE: 47059500 -735.422 300.721 -9.74937 300.721 -72.917 221.382 -9.74937 221.382 -185.722 GPRESSURE: 47059500 -656.589 -16.5625 -27.7232 227.617 -85.4461 99.8009 -61.9975 146.735 -183.576 PRESSAVG: 47059500 -47.2066 19.2346 21.5784 19.2346 -18.1886 40.3716 21.5784 40.3716 32.1237 GPRESSAVG: 47059500 -45.7973 17.315 22.2442 23.4802 -19.8639 41.4309 21.4443 40.7472 29.9011 TIMING: 47059500 CPU: 51778.7, 0.0084888/step Wall: 51778.7, 0.0084888/step, 6.9337 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47059500 1910.4406 10390.9175 6889.3376 90.4642 -67686.4153 -636.5356 0.0000 0.0000 21826.4126 -27215.3783 308.4401 -49041.7909 -27042.2317 309.6819 -331.3535 -308.5369 311219.7771 -11.0905 -11.9200 LDB: ============= START OF LOAD BALANCING ============== 51780.9 LDB: ============== END OF LOAD BALANCING =============== 51780.9 LDB: =============== DONE WITH MIGRATION ================ 51780.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51781.3 LDB: Largest compute 952 load 0.042684 is 14.3% of average load 0.299107 LDB: Average compute 0.010228 is 3.4% of average load 0.299107 LDB: TIME 51781.3 LOAD: AVG 0.299107 MAX 0.327616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51781.3 LOAD: AVG 0.299107 MAX 0.327616 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51781.3 LOAD: AVG 0.299107 MAX 0.315192 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51781.3 LDB: =============== DONE WITH MIGRATION ================ 51781.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47060000 WRITING COORDINATES TO RESTART FILE AT STEP 47060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47060000 826.227 342.242 97.0056 342.242 -395.477 110.26 97.0056 110.26 182.462 GPRESSURE: 47060000 1018.87 410.141 -61.4837 285.135 -473.663 51.0536 179.678 146.034 214.322 PRESSAVG: 47060000 21.4357 6.23619 -1.15362 6.23619 -23.8384 58.2331 -1.15362 58.2331 10.1443 GPRESSAVG: 47060000 21.2001 5.03134 -1.69374 5.82567 -24.1549 58.9362 -0.193455 60.3458 12.0176 TIMING: 47060000 CPU: 51783, 0.00864052/step Wall: 51783, 0.00864052/step, 7.05642 hours remaining, 3852.199219 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: 47060000 1812.7343 10450.5102 6820.5222 78.3981 -67626.2874 -558.1802 0.0000 0.0000 21931.4384 -27090.8645 309.9242 -49022.3029 -26922.3586 309.9987 204.4041 253.1764 312226.1330 2.5805 3.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47060000 PRESSURE: 47060500 360.643 207.487 46.4804 207.487 447.505 -38.9022 46.4804 -38.9022 -2.51066 GPRESSURE: 47060500 245.437 247.901 -5.9572 131.83 444.788 130.889 26.0576 7.75381 128.222 PRESSAVG: 47060500 0.180252 -2.33 63.1254 -2.33 -11.8675 -43.9487 63.1254 -43.9487 3.9198 GPRESSAVG: 47060500 1.62154 -2.30145 62.1446 -3.57277 -10.5444 -45.7677 64.782 -43.8731 2.63881 TIMING: 47060500 CPU: 51787.3, 0.00850007/step Wall: 51787.3, 0.00850007/step, 6.94054 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47060500 1796.3375 10283.4934 6805.2237 67.2958 -67580.0184 -663.5225 0.0000 0.0000 21952.6491 -27338.5415 310.2240 -49291.1906 -27173.6737 310.1672 268.5456 272.8159 310969.3518 -2.5891 -2.0947 PRESSURE: 47061000 -105.412 -30.0953 76.4684 -30.0953 694.955 -90.1424 76.4684 -90.1424 459.452 GPRESSURE: 47061000 10.0608 -38.41 58.4242 22.0433 678.314 143.396 179.701 -156.53 510.922 PRESSAVG: 47061000 16.5495 -14.8643 -62.7164 -14.8643 -24.8286 -44.7763 -62.7164 -44.7763 16.7845 GPRESSAVG: 47061000 17.2032 -17.6584 -65.8155 -12.2003 -24.9968 -43.9338 -61.2179 -45.4789 17.0983 TIMING: 47061000 CPU: 51791.5, 0.00840219/step Wall: 51791.5, 0.00840219/step, 6.85945 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47061000 1853.8437 10278.0930 6827.2101 77.3208 -68041.4348 -500.4641 0.0000 0.0000 22065.6809 -27439.7503 311.8213 -49505.4312 -27265.6944 308.7879 349.6651 399.7657 310090.0440 2.8351 3.1016 LDB: ============= START OF LOAD BALANCING ============== 51794.5 LDB: ============== END OF LOAD BALANCING =============== 51794.6 LDB: =============== DONE WITH MIGRATION ================ 51794.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51794.9 LDB: Largest compute 3245 load 0.039925 is 13.4% of average load 0.297831 LDB: Average compute 0.010231 is 3.4% of average load 0.297831 LDB: TIME 51794.9 LOAD: AVG 0.297831 MAX 0.324656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51794.9 LOAD: AVG 0.297831 MAX 0.324656 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51794.9 LOAD: AVG 0.297831 MAX 0.313989 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51794.9 LDB: =============== DONE WITH MIGRATION ================ 51794.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47061500 -158.149 263.281 72.3558 263.281 -123.17 -159.093 72.3558 -159.093 -9.45657 GPRESSURE: 47061500 49.7354 317.552 186.508 128.138 -107.062 -89.3433 168.671 -231.519 -103.832 PRESSAVG: 47061500 29.9072 -18.8796 92.4697 -18.8796 -17.2012 -50.576 92.4697 -50.576 -2.05994 GPRESSAVG: 47061500 32.0969 -17.9066 94.374 -18.1075 -15.9887 -52.2485 94.1582 -50.2384 -4.60431 TIMING: 47061500 CPU: 51795.7, 0.00843259/step Wall: 51795.7, 0.00843259/step, 6.8831 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47061500 1929.4565 10243.3381 6903.8470 72.3553 -67485.7591 -715.4125 0.0000 0.0000 21797.2029 -27254.9718 308.0273 -49052.1747 -27085.2599 309.8384 -96.9252 -53.7195 310014.3184 3.5487 3.8346 PRESSURE: 47062000 390.213 -193.131 128.463 -193.131 446.404 260.279 128.463 260.279 222.374 GPRESSURE: 47062000 458.477 -214.386 218.425 -40.8073 460.263 88.6477 142.198 126.529 185.811 PRESSAVG: 47062000 90.0528 -13.1129 -45.5569 -13.1129 -69.8231 55.1674 -45.5569 55.1674 29.9415 GPRESSAVG: 47062000 88.559 -14.9767 -44.8795 -13.9992 -70.2785 54.0153 -48.5026 56.1294 32.1832 TIMING: 47062000 CPU: 51799.9, 0.00844213/step Wall: 51799.9, 0.00844213/step, 6.88971 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47062000 1843.2334 10274.8487 6867.7375 79.1919 -68011.9800 -330.3348 0.0000 0.0000 21948.4830 -27328.8203 310.1651 -49277.3032 -27147.4851 309.9395 352.9970 368.1839 310661.9425 16.7237 16.8212 PRESSURE: 47062500 -686.608 -473.88 -90.007 -473.88 -264.42 201.257 -90.007 201.257 -75.4897 GPRESSURE: 47062500 -675.284 -527.15 -82.3861 -362.175 -245.688 94.8409 74.2272 247.014 -29.1623 PRESSAVG: 47062500 96.2355 -20.5541 22.5426 -20.5541 -89.7292 -46.0371 22.5426 -46.0371 22.3904 GPRESSAVG: 47062500 92.6885 -20.5456 19.5994 -22.4167 -87.8845 -45.7925 22.5949 -46.2405 20.4895 TIMING: 47062500 CPU: 51804.1, 0.00842833/step Wall: 51804.1, 0.00842833/step, 6.87728 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47062500 1889.6136 10469.4174 6860.2877 85.1753 -67668.4812 -682.6653 0.0000 0.0000 21916.0363 -27130.6161 309.7066 -49046.6524 -26952.3458 310.6695 -342.1727 -316.7116 311549.7983 9.6323 8.4311 LDB: ============= START OF LOAD BALANCING ============== 51808 LDB: ============== END OF LOAD BALANCING =============== 51808 LDB: =============== DONE WITH MIGRATION ================ 51808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51808.4 LDB: Largest compute 952 load 0.043638 is 14.6% of average load 0.298222 LDB: Average compute 0.010241 is 3.4% of average load 0.298222 LDB: TIME 51808.4 LOAD: AVG 0.298222 MAX 0.319543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51808.4 LOAD: AVG 0.298222 MAX 0.319543 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51808.4 LOAD: AVG 0.298222 MAX 0.314487 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51808.4 LDB: =============== DONE WITH MIGRATION ================ 51808.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47063000 -512.792 -145.942 189.587 -145.942 -696.288 -92.4037 189.587 -92.4037 -464.772 GPRESSURE: 47063000 -567.306 -201.604 125.778 4.02646 -586.566 -206.475 138.716 -134.625 -412.911 PRESSAVG: 47063000 44.684 -27.9043 -42.3623 -27.9043 -19.4627 -33.9864 -42.3623 -33.9864 -16.4359 GPRESSAVG: 47063000 45.3623 -29.0491 -42.0899 -27.3917 -19.4498 -37.4066 -43.9768 -32.8869 -16.1036 TIMING: 47063000 CPU: 51808.4, 0.00846994/step Wall: 51808.4, 0.00846994/step, 6.91006 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47063000 1880.0218 10332.0247 6869.3735 75.9167 -67574.7972 -816.5231 0.0000 0.0000 22019.8244 -27214.1593 311.1733 -49233.9837 -27029.9721 310.4000 -557.9506 -522.2612 310458.0251 2.9285 3.2696 PRESSURE: 47063500 101.983 -356.745 -169.561 -356.745 -2.65803 52.5943 -169.561 52.5943 333.923 GPRESSURE: 47063500 149.746 -158.627 -197.076 -441.737 -68.5097 15.0186 -35.8444 15.841 330.112 PRESSAVG: 47063500 9.09297 -69.9051 -39.7564 -69.9051 -3.10579 -5.80133 -39.7564 -5.80133 11.8475 GPRESSAVG: 47063500 8.40719 -71.0084 -40.7813 -70.632 -3.12372 -3.57472 -39.4371 -8.02693 11.0654 TIMING: 47063500 CPU: 51812.6, 0.00846904/step Wall: 51812.6, 0.00846904/step, 6.90815 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47063500 1832.8990 10298.1821 6854.3562 82.0100 -67603.6916 -619.0377 0.0000 0.0000 21831.4285 -27323.8533 308.5109 -49155.2818 -27152.8058 309.2301 144.4158 137.1160 312000.1195 5.9449 5.4496 PRESSURE: 47064000 -294.143 -158.58 -154.671 -158.58 -616.734 76.5147 -154.671 76.5147 221.61 GPRESSURE: 47064000 -246.847 -145.96 -233.027 45.6332 -526.318 -4.64333 -281.683 88.0165 139.857 PRESSAVG: 47064000 57.5136 -1.5346 -27.6992 -1.5346 -3.26931 -44.1583 -27.6992 -44.1583 37.1007 GPRESSAVG: 47064000 57.4449 -0.210885 -26.445 -2.26059 -3.09451 -43.9459 -28.195 -46.7615 37.5001 TIMING: 47064000 CPU: 51816.8, 0.00843189/step Wall: 51816.8, 0.00843189/step, 6.87667 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47064000 1880.9827 10332.2732 6921.9514 85.5020 -67706.2866 -688.5656 0.0000 0.0000 21837.6707 -27336.4722 308.5992 -49174.1429 -27158.3320 309.1536 -229.7557 -211.1027 311665.6249 30.4483 30.6168 LDB: ============= START OF LOAD BALANCING ============== 51821.6 LDB: ============== END OF LOAD BALANCING =============== 51821.6 LDB: =============== DONE WITH MIGRATION ================ 51821.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51821.9 LDB: Largest compute 952 load 0.040071 is 13.5% of average load 0.296810 LDB: Average compute 0.010205 is 3.4% of average load 0.296810 LDB: TIME 51821.9 LOAD: AVG 0.29681 MAX 0.326189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51821.9 LOAD: AVG 0.29681 MAX 0.326189 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51821.9 LOAD: AVG 0.29681 MAX 0.312875 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51821.9 LDB: =============== DONE WITH MIGRATION ================ 51821.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47064500 118.65 566.923 520.491 566.923 -278.261 -120.58 520.491 -120.58 50.3237 GPRESSURE: 47064500 -4.76115 622.37 543.718 489.637 -138.644 -105.587 545.233 -193.112 78.9329 PRESSAVG: 47064500 76.6579 22.4146 31.8012 22.4146 -80.4033 1.05282 31.8012 1.05282 8.46396 GPRESSAVG: 47064500 77.0083 22.286 31.2906 24.2484 -78.7562 -0.226451 32.195 2.99213 5.97987 TIMING: 47064500 CPU: 51821, 0.00846222/step Wall: 51821, 0.00846222/step, 6.90023 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47064500 1868.0115 10426.5680 6883.7685 85.4346 -67668.5992 -745.5597 0.0000 0.0000 22002.3953 -27147.9810 310.9270 -49150.3763 -26984.1568 310.1673 -36.4294 -21.4909 311658.6304 1.5728 1.4107 WRITING COORDINATES TO DCD FILE AT STEP 47065000 WRITING COORDINATES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47065000 183.931 81.6243 -146.962 81.6243 122.27 -166.76 -146.962 -166.76 108.945 GPRESSURE: 47065000 57.5712 127.824 -118.438 253.643 216.289 -52.4945 -42.7091 -162.719 225.092 PRESSAVG: 47065000 -2.16802 73.4522 20.8977 73.4522 51.3751 21.7949 20.8977 21.7949 3.09627 GPRESSAVG: 47065000 -3.67631 71.7686 19.879 75.7227 49.7658 21.2724 20.1948 20.8794 3.72647 TIMING: 47065000 CPU: 51825.3, 0.00843754/step Wall: 51825.3, 0.00843754/step, 6.87894 hours remaining, 3852.199219 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: 47065000 1913.4208 10376.3800 6892.2233 89.4418 -67708.1410 -711.1513 0.0000 0.0000 21964.1955 -27183.6309 310.3871 -49147.8264 -27002.1743 311.2414 138.3817 166.3174 310635.2460 17.4345 16.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47065000 PRESSURE: 47065500 -300.845 -92.724 45.9617 -92.724 -114.048 105.917 45.9617 105.917 -23.0056 GPRESSURE: 47065500 -302.805 -80.7395 94.2283 -103.232 44.3792 177.924 236.04 182.341 -172.555 PRESSAVG: 47065500 -32.4192 45.6777 34.3363 45.6777 45.9526 -32.9147 34.3363 -32.9147 22.2308 GPRESSAVG: 47065500 -32.077 46.0515 33.7096 45.8529 42.9255 -33.9133 35.2739 -31.9451 22.6817 TIMING: 47065500 CPU: 51829.4, 0.00836709/step Wall: 51829.4, 0.00836709/step, 6.82034 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47065500 1850.8007 10262.0792 6883.0230 75.8675 -67538.0692 -638.4660 0.0000 0.0000 21848.6073 -27256.1573 308.7537 -49104.7647 -27092.8996 310.0352 -145.9664 -143.6603 311637.5767 11.9214 11.1767 LDB: ============= START OF LOAD BALANCING ============== 51835 LDB: ============== END OF LOAD BALANCING =============== 51835 LDB: =============== DONE WITH MIGRATION ================ 51835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51835.4 LDB: Largest compute 952 load 0.041019 is 13.8% of average load 0.296530 LDB: Average compute 0.010199 is 3.4% of average load 0.296530 LDB: TIME 51835.4 LOAD: AVG 0.29653 MAX 0.323263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51835.4 LOAD: AVG 0.29653 MAX 0.323263 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51835.4 LOAD: AVG 0.29653 MAX 0.311831 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51835.4 LDB: =============== DONE WITH MIGRATION ================ 51835.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47066000 30.179 -307.872 -373.516 -307.872 -67.3349 -49.6784 -373.516 -49.6784 431.833 GPRESSURE: 47066000 44.7028 -276.995 -46.7657 -218.947 -42.7518 123.917 -307.643 -224.656 423.984 PRESSAVG: 47066000 4.0656 47.7663 -6.67784 47.7663 45.09 78.6954 -6.67784 78.6954 15.6072 GPRESSAVG: 47066000 0.965857 46.5626 -6.89449 48.2262 43.1823 80.3078 -5.91049 76.5599 17.4167 TIMING: 47066000 CPU: 51833.6, 0.00839489/step Wall: 51833.6, 0.00839489/step, 6.84183 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47066000 1913.2596 10405.1470 6874.5832 93.7874 -67690.1367 -551.3368 0.0000 0.0000 21744.5894 -27210.1070 307.2838 -48954.6963 -27047.0530 310.6293 131.5591 141.9782 311611.3122 21.5876 20.5216 PRESSURE: 47066500 -841.346 -85.8538 -162.149 -85.8538 163.33 -217 -162.149 -217 973.457 GPRESSURE: 47066500 -751.25 113.755 -115.495 -405.587 201.999 -80.9279 -180.317 -187.815 932.753 PRESSAVG: 47066500 -16.6282 4.85364 15.7 4.85364 42.9428 -27.2585 15.7 -27.2585 -24.7497 GPRESSAVG: 47066500 -17.3935 6.55629 15.4957 3.76823 40.4042 -24.5994 15.0621 -25.5984 -25.9233 TIMING: 47066500 CPU: 51837.8, 0.00837325/step Wall: 51837.8, 0.00837325/step, 6.82304 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47066500 1848.4752 10202.9530 6860.8663 83.7347 -67459.5913 -576.9613 0.0000 0.0000 21837.3098 -27203.2136 308.5941 -49040.5234 -27023.6934 310.2333 98.4801 127.8342 311992.5748 0.5217 -0.9709 PRESSURE: 47067000 286.701 -78.9102 266.38 -78.9102 -110.727 -463.562 266.38 -463.562 111.51 GPRESSURE: 47067000 181.314 -78.8371 280.469 -116.588 -51.0489 -630.613 228.515 -305.024 199.519 PRESSAVG: 47067000 -57.2578 2.26335 10.9197 2.26335 30.7521 -44.0588 10.9197 -44.0588 -20.8707 GPRESSAVG: 47067000 -57.1362 2.39854 10.3899 3.02673 31.5944 -44.2809 11.713 -45.884 -20.7121 TIMING: 47067000 CPU: 51842, 0.0083642/step Wall: 51842, 0.0083642/step, 6.8145 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47067000 1828.3032 10378.5794 6920.0642 74.6151 -67271.6247 -928.2160 0.0000 0.0000 21919.8570 -27078.4218 309.7606 -48998.2789 -26913.5346 309.3622 95.8278 109.9280 312298.4885 -15.7921 -15.4180 PRESSURE: 47067500 -269.575 18.1843 -430.259 18.1843 424.134 127.05 -430.259 127.05 -366.63 GPRESSURE: 47067500 -318.606 -85.981 -251.933 -130.865 437.933 68.5919 -434.2 156.062 -274.347 PRESSAVG: 47067500 -12.3955 22.992 -70.1684 22.992 35.4618 -75.507 -70.1684 -75.507 -14.6423 GPRESSAVG: 47067500 -10.795 23.225 -68.9101 24.4294 36.5779 -76.2586 -71.5134 -75.893 -16.0467 TIMING: 47067500 CPU: 51846.2, 0.00832313/step Wall: 51846.2, 0.00832312/step, 6.77987 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47067500 1846.6098 10256.7659 6864.2155 78.6933 -67365.3636 -747.3530 0.0000 0.0000 22085.2728 -26981.1592 312.0981 -49066.4320 -26812.9751 309.9314 -70.6906 -51.6735 312938.1811 2.8080 3.2454 LDB: ============= START OF LOAD BALANCING ============== 51848.4 LDB: ============== END OF LOAD BALANCING =============== 51848.4 LDB: =============== DONE WITH MIGRATION ================ 51848.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51848.7 LDB: Largest compute 2889 load 0.041764 is 14.1% of average load 0.296490 LDB: Average compute 0.010188 is 3.4% of average load 0.296490 LDB: TIME 51848.7 LOAD: AVG 0.29649 MAX 0.320758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51848.7 LOAD: AVG 0.29649 MAX 0.320758 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51848.7 LOAD: AVG 0.29649 MAX 0.312432 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51848.7 LDB: =============== DONE WITH MIGRATION ================ 51848.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47068000 -144.239 -193.115 -83.5062 -193.115 17.3457 41.5654 -83.5062 41.5654 262.207 GPRESSURE: 47068000 -274.692 -240.782 -234.01 -274.681 -30.7123 72.1113 140.927 99.5436 454.833 PRESSAVG: 47068000 -0.828568 -25.0068 -23.2044 -25.0068 -29.1241 23.1354 -23.2044 23.1354 12.7915 GPRESSAVG: 47068000 -0.905723 -24.5403 -23.9886 -26.4346 -28.0844 23.3011 -23.693 22.5881 14.2147 TIMING: 47068000 CPU: 51850.4, 0.00841785/step Wall: 51850.4, 0.00841786/step, 6.85588 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47068000 1802.3735 10413.7201 6854.1809 88.1870 -67467.5020 -708.5952 0.0000 0.0000 21872.1117 -27145.5239 309.0859 -49017.6357 -26969.6174 310.9497 45.1045 49.8097 311349.5766 -5.7204 -4.9251 PRESSURE: 47068500 154.577 255.091 249.154 255.091 -319.087 -283.205 249.154 -283.205 155.089 GPRESSURE: 47068500 85.8796 252.573 210.164 267.847 -192.976 -203.294 24.602 -343.974 81.1915 PRESSAVG: 47068500 -34.2179 -21.174 -38.5068 -21.174 21.6172 -66.8481 -38.5068 -66.8481 -10.4023 GPRESSAVG: 47068500 -34.8912 -21.8921 -38.3845 -22.8175 21.4089 -65.7554 -39.2976 -66.6961 -10.7357 TIMING: 47068500 CPU: 51854.6, 0.00841046/step Wall: 51854.6, 0.00841046/step, 6.84869 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47068500 1880.0698 10289.2559 6878.7643 81.0175 -67550.3426 -618.7525 0.0000 0.0000 21779.0437 -27260.9440 307.7707 -49039.9876 -27095.7259 309.6260 -3.1405 -8.6350 312683.2588 -7.6677 -8.0727 PRESSURE: 47069000 -301.52 73.0975 357.216 73.0975 -98.5227 114.484 357.216 114.484 -28.3208 GPRESSURE: 47069000 -178.21 98.1511 546.272 68.093 -73.2384 -70.0707 319.515 171.655 -71.9303 PRESSAVG: 47069000 12.7272 11.5731 31.0442 11.5731 -15.507 -12.7162 31.0442 -12.7162 37.7352 GPRESSAVG: 47069000 14.748 13.8667 30.0816 10.8182 -16.63 -11.1381 33.4771 -12.4124 36.034 TIMING: 47069000 CPU: 51858.8, 0.00840129/step Wall: 51858.8, 0.00840129/step, 6.84005 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47069000 1863.1392 10325.9611 6876.8159 77.1551 -67910.1059 -479.4434 0.0000 0.0000 21957.1812 -27289.2970 310.2880 -49246.4781 -27117.2113 310.0166 -142.7879 -107.7928 312184.7821 11.6518 11.3840 LDB: ============= START OF LOAD BALANCING ============== 51861.9 LDB: ============== END OF LOAD BALANCING =============== 51861.9 LDB: =============== DONE WITH MIGRATION ================ 51861.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51862.2 LDB: Largest compute 952 load 0.039734 is 13.4% of average load 0.297360 LDB: Average compute 0.010208 is 3.4% of average load 0.297360 LDB: TIME 51862.2 LOAD: AVG 0.29736 MAX 0.318236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51862.2 LOAD: AVG 0.29736 MAX 0.318236 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51862.2 LOAD: AVG 0.29736 MAX 0.313549 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51862.2 LDB: =============== DONE WITH MIGRATION ================ 51862.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47069500 -207.692 0.784811 3.47583 0.784811 -219.851 -108.4 3.47583 -108.4 -465.115 GPRESSURE: 47069500 -61.3342 -70.042 -70.2058 109.723 -215.59 17.6743 181.343 -133.263 -561.083 PRESSAVG: 47069500 -19.0178 14.6068 -33.9397 14.6068 -7.77576 -7.15991 -33.9397 -7.15991 -30.462 GPRESSAVG: 47069500 -19.181 11.591 -34.2569 12.7345 -5.95559 -8.44046 -32.452 -7.93501 -30.397 TIMING: 47069500 CPU: 51863, 0.00843103/step Wall: 51863, 0.00843104/step, 6.8631 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47069500 1962.4003 10351.7325 6890.7041 82.9286 -67419.7933 -777.4273 0.0000 0.0000 22065.2781 -26844.1770 311.8156 -48909.4551 -26673.8198 310.0555 -297.5525 -279.3356 312275.6782 -19.0852 -18.5112 WRITING COORDINATES TO DCD FILE AT STEP 47070000 WRITING COORDINATES TO RESTART FILE AT STEP 47070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47070000 44.5367 -368.042 179.219 -368.042 -496.959 39.1757 179.219 39.1757 -411.027 GPRESSURE: 47070000 -16.4787 -202.793 99.1778 -357.935 -367.516 -34.4946 306.149 173.588 -405.803 PRESSAVG: 47070000 57.2198 42.6527 -3.76064 42.6527 -8.30836 -23.9326 -3.76064 -23.9326 2.09057 GPRESSAVG: 47070000 57.2062 43.3211 -1.8482 42.6063 -9.44805 -25.2231 -3.54454 -26.3928 1.64658 TIMING: 47070000 CPU: 51867.2, 0.00846191/step Wall: 51867.2, 0.00846191/step, 6.88705 hours remaining, 3852.199219 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: 47070000 1890.6829 10500.6041 6898.7406 87.4938 -67697.9375 -663.8698 0.0000 0.0000 22120.1421 -26864.1437 312.5909 -48984.2859 -26689.6591 311.0873 -287.8164 -263.2660 312096.5866 17.0007 16.4682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47070000 PRESSURE: 47070500 -329.686 500.164 274.762 500.164 295.51 297.06 274.762 297.06 522.104 GPRESSURE: 47070500 -280.398 389.313 297.646 514.987 402.138 271.161 164.484 71.9924 492.614 PRESSAVG: 47070500 -23.7878 9.04143 8.23104 9.04143 -14.6162 -27.1391 8.23104 -27.1391 -16.2417 GPRESSAVG: 47070500 -23.7193 9.82223 7.37887 10.4746 -15.24 -28.1947 8.59287 -28.5779 -16.4563 TIMING: 47070500 CPU: 51871.4, 0.00839041/step Wall: 51871.4, 0.00839041/step, 6.82769 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47070500 1844.1818 10304.5549 6906.4281 94.5781 -67450.8943 -659.9269 0.0000 0.0000 21961.1434 -26999.9349 310.3440 -48961.0783 -26824.8470 311.7398 162.6425 204.7845 312017.4384 -18.2152 -18.4718 LDB: ============= START OF LOAD BALANCING ============== 51875.3 LDB: ============== END OF LOAD BALANCING =============== 51875.3 LDB: =============== DONE WITH MIGRATION ================ 51875.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51875.7 LDB: Largest compute 754 load 0.044080 is 14.8% of average load 0.297064 LDB: Average compute 0.010208 is 3.4% of average load 0.297064 LDB: TIME 51875.7 LOAD: AVG 0.297064 MAX 0.318943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51875.7 LOAD: AVG 0.297064 MAX 0.318943 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51875.7 LOAD: AVG 0.297064 MAX 0.312562 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51875.7 LDB: =============== DONE WITH MIGRATION ================ 51875.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47071000 -100.724 -359.865 -194.057 -359.865 343.009 -191.515 -194.057 -191.515 178.63 GPRESSURE: 47071000 4.20909 -137.485 -184.574 -255.297 295.679 -29.0141 -340.315 -309.19 203.583 PRESSAVG: 47071000 7.22389 -30.0865 -12.4775 -30.0865 -47.6307 -46.0644 -12.4775 -46.0644 -7.85898 GPRESSAVG: 47071000 6.10725 -31.4979 -11.8597 -31.2406 -45.4087 -46.0567 -12.5348 -43.9322 -8.00362 TIMING: 47071000 CPU: 51875.6, 0.00837742/step Wall: 51875.6, 0.00837742/step, 6.81597 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47071000 1868.7170 10374.1116 6911.8278 84.4076 -67570.9176 -746.4007 0.0000 0.0000 22013.5686 -27064.6857 311.0849 -49078.2543 -26892.0649 311.1959 140.3050 167.8237 311392.8123 -16.0886 -15.7683 PRESSURE: 47071500 138.91 -199.743 143.628 -199.743 -507.771 -79.9259 143.628 -79.9259 -177.226 GPRESSURE: 47071500 31.6515 -270.099 80.4615 -268 -468.792 65.1064 299.945 -313.286 -109.759 PRESSAVG: 47071500 9.57554 -34.4076 18.9973 -34.4076 -18.7855 -13.1265 18.9973 -13.1265 2.54652 GPRESSAVG: 47071500 10.9385 -34.4915 17.7452 -31.7889 -17.8552 -12.758 21.7731 -15.1167 1.222 TIMING: 47071500 CPU: 51879.8, 0.00839816/step Wall: 51879.8, 0.00839816/step, 6.83167 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47071500 1831.6364 10260.5732 6873.5219 92.0336 -67828.5687 -653.9848 0.0000 0.0000 21975.9859 -27448.8024 310.5538 -49424.7883 -27270.7492 310.1694 -182.0293 -182.2998 311031.2441 -2.2211 -1.8982 PRESSURE: 47072000 16.7202 159.034 -219.556 159.034 103.167 -226.81 -219.556 -226.81 151.484 GPRESSURE: 47072000 -58.0128 102.457 -283.561 151.619 194.836 -244.263 -84.6563 -240.742 204.62 PRESSAVG: 47072000 -73.6614 30.4571 -5.06713 30.4571 6.2317 -29.3614 -5.06713 -29.3614 -15.1643 GPRESSAVG: 47072000 -75.5027 30.6224 -5.46736 31.0329 5.36122 -29.1711 -5.90916 -30.3104 -16.0595 TIMING: 47072000 CPU: 51884, 0.0083975/step Wall: 51884, 0.0083975/step, 6.82997 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47072000 1780.1887 10323.7972 6886.7312 82.6998 -67651.5007 -692.1979 0.0000 0.0000 21762.2503 -27508.0315 307.5333 -49270.2818 -27332.8128 308.8631 90.4572 113.8143 310838.1918 -27.5313 -28.7337 LDB: ============= START OF LOAD BALANCING ============== 51888.8 LDB: ============== END OF LOAD BALANCING =============== 51888.8 LDB: =============== DONE WITH MIGRATION ================ 51888.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51889.1 LDB: Largest compute 3186 load 0.040640 is 13.7% of average load 0.297395 LDB: Average compute 0.010217 is 3.4% of average load 0.297395 LDB: TIME 51889.1 LOAD: AVG 0.297395 MAX 0.321619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51889.1 LOAD: AVG 0.297395 MAX 0.321619 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51889.1 LOAD: AVG 0.297395 MAX 0.312658 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51889.1 LDB: =============== DONE WITH MIGRATION ================ 51889.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47072500 -270.569 58.0061 -168.504 58.0061 -419.618 45.5279 -168.504 45.5279 32.7434 GPRESSURE: 47072500 -152.812 -71.8469 -155.757 -123.657 -524.363 47.0689 -218.439 43.3063 128.141 PRESSAVG: 47072500 39.9259 18.1005 9.43768 18.1005 5.71523 -23.0455 9.43768 -23.0455 16.9671 GPRESSAVG: 47072500 41.4297 17.1587 9.63254 17.5795 5.69081 -25.2495 7.92192 -20.546 16.6131 TIMING: 47072500 CPU: 51888.2, 0.00836602/step Wall: 51888.2, 0.00836602/step, 6.8032 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47072500 1887.8106 10422.4258 6828.3531 80.3981 -67729.1986 -514.7235 0.0000 0.0000 21942.5601 -27082.3745 310.0814 -49024.9345 -26908.4645 309.8451 -219.1478 -183.0109 312528.6790 20.8694 21.2445 PRESSURE: 47073000 -32.7151 -30.4378 -168.4 -30.4378 256.055 242.622 -168.4 242.622 -30.9837 GPRESSURE: 47073000 -71.2232 -52.8117 -236.699 -288.53 302.04 316.841 -8.4148 -43.0811 33.7147 PRESSAVG: 47073000 21.9017 -17.4163 55.3767 -17.4163 -94.5157 -15.4006 55.3767 -15.4006 -12.8615 GPRESSAVG: 47073000 22.7848 -17.5272 54.5877 -17.8331 -96.3138 -14.612 57.2623 -13.8241 -14.0468 TIMING: 47073000 CPU: 51892.4, 0.00833434/step Wall: 51892.4, 0.00833434/step, 6.77628 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47073000 1840.8438 10421.9381 6860.6790 95.4680 -68101.1161 -446.7306 0.0000 0.0000 21970.8199 -27358.0978 310.4808 -49328.9177 -27190.2755 309.8553 64.1187 88.1773 311483.0412 -28.4918 -29.1919 PRESSURE: 47073500 -351.134 55.4197 -147.56 55.4197 -512.044 187.581 -147.56 187.581 -43.1173 GPRESSURE: 47073500 -177.558 46.9002 -144.632 277.499 -621.038 232.688 18.3611 94.4258 -81.8068 PRESSAVG: 47073500 14.448 -27.6443 69.9842 -27.6443 -44.4151 4.03499 69.9842 4.03499 24.4035 GPRESSAVG: 47073500 13.6375 -28.2378 71.1598 -25.6498 -45.4669 5.07311 71.3654 1.81034 25.5622 TIMING: 47073500 CPU: 51896.6, 0.00844104/step Wall: 51896.6, 0.00844104/step, 6.86186 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47073500 1819.6653 10374.0354 6837.8098 69.9734 -67966.3575 -605.0689 0.0000 0.0000 21928.2491 -27541.6934 309.8792 -49469.9426 -27368.5739 308.2920 -302.0985 -293.4675 311568.1268 -1.8545 -2.0891 LDB: ============= START OF LOAD BALANCING ============== 51902.2 LDB: ============== END OF LOAD BALANCING =============== 51902.2 LDB: =============== DONE WITH MIGRATION ================ 51902.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51902.5 LDB: Largest compute 952 load 0.040477 is 13.6% of average load 0.297337 LDB: Average compute 0.010202 is 3.4% of average load 0.297337 LDB: TIME 51902.5 LOAD: AVG 0.297337 MAX 0.32593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51902.5 LOAD: AVG 0.297337 MAX 0.32593 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51902.5 LOAD: AVG 0.297337 MAX 0.31361 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51902.5 LDB: =============== DONE WITH MIGRATION ================ 51902.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47074000 461.702 164.884 -139.786 164.884 -126.769 526.097 -139.786 526.097 391.957 GPRESSURE: 47074000 425.479 56.0468 -86.715 40.8175 6.97558 551.985 -25.7975 444.754 483.16 PRESSAVG: 47074000 47.0631 -13.1361 57.1164 -13.1361 -16.9815 39.2143 57.1164 39.2143 -14.4968 GPRESSAVG: 47074000 46.3407 -14.0853 56.873 -15.0369 -17.5576 37.5439 57.2033 41.115 -13.7176 TIMING: 47074000 CPU: 51900.8, 0.00843659/step Wall: 51900.8, 0.00843659/step, 6.85707 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47074000 1828.9944 10294.8438 6912.0105 87.7860 -67545.6278 -562.3967 0.0000 0.0000 21857.4274 -27126.9624 308.8783 -48984.3898 -26956.9243 309.5542 242.2967 305.2047 312458.6516 5.1949 5.0218 PRESSURE: 47074500 363.141 215.659 -47.9986 215.659 -355.775 -52.5989 -47.9986 -52.5989 -719.837 GPRESSURE: 47074500 221.976 231.286 60.9946 142.285 -304.699 -24.1852 19.3674 -103.523 -586.541 PRESSAVG: 47074500 38.9595 52.8307 23.7621 52.8307 -37.8961 -40.7976 23.7621 -40.7976 13.7061 GPRESSAVG: 47074500 38.7625 53.7361 23.3515 54.1635 -38.5211 -39.673 23.1981 -43.3493 13.3621 TIMING: 47074500 CPU: 51905, 0.00834701/step Wall: 51905, 0.00834701/step, 6.7831 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47074500 1931.2638 10254.6571 6894.3535 82.7659 -67699.0470 -522.0015 0.0000 0.0000 21985.2214 -27072.7868 310.6843 -49058.0082 -26898.6458 311.8047 -237.4901 -223.0878 311871.2985 4.9231 4.5345 WRITING COORDINATES TO DCD FILE AT STEP 47075000 WRITING COORDINATES TO RESTART FILE AT STEP 47075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47075000 89.8662 -370.097 67.8395 -370.097 -75.402 180.8 67.8395 180.8 -118.602 GPRESSURE: 47075000 150.655 -281.733 139.724 -299.582 -55.5191 243.503 116.403 80.1783 -162.004 PRESSAVG: 47075000 40.3583 -11.7297 -3.57686 -11.7297 -11.8537 -4.15393 -3.57686 -4.15393 0.52429 GPRESSAVG: 47075000 38.9336 -11.7627 -2.24791 -9.10291 -10.7296 -4.92497 -4.28943 -3.69305 0.52521 TIMING: 47075000 CPU: 51909.2, 0.00846176/step Wall: 51909.2, 0.00846175/step, 6.87518 hours remaining, 3852.199219 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: 47075000 1865.7462 10435.5588 6846.4100 83.8763 -67637.3405 -770.2988 0.0000 0.0000 22209.4631 -26966.5848 313.8531 -49176.0479 -26793.4619 311.3874 -34.7126 -22.2894 309915.6858 9.6763 9.5764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47075000 PRESSURE: 47075500 383.544 -113.786 -428.757 -113.786 457.828 -176.005 -428.757 -176.005 -369.437 GPRESSURE: 47075500 404.592 -279.165 -389.596 -194.515 371.785 -93.9022 -326.073 -17.068 -257.006 PRESSAVG: 47075500 19.6038 9.69528 -14.8038 9.69528 -14.8888 50.6522 -14.8038 50.6522 4.35652 GPRESSAVG: 47075500 18.0436 9.68602 -14.5577 10.4427 -15.02 50.3773 -16.567 53.2367 6.52779 TIMING: 47075500 CPU: 51913.4, 0.00840088/step Wall: 51913.4, 0.00840088/step, 6.82455 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47075500 1851.9484 10280.9274 6852.9538 88.6767 -67464.4980 -554.4008 0.0000 0.0000 21870.0435 -27074.3489 309.0566 -48944.3924 -26908.2718 311.1881 157.3121 173.1236 310862.2289 3.0238 3.1838 LDB: ============= START OF LOAD BALANCING ============== 51915.6 LDB: ============== END OF LOAD BALANCING =============== 51915.6 LDB: =============== DONE WITH MIGRATION ================ 51915.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51916 LDB: Largest compute 952 load 0.043010 is 14.5% of average load 0.296937 LDB: Average compute 0.010214 is 3.4% of average load 0.296937 LDB: TIME 51916 LOAD: AVG 0.296937 MAX 0.32128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51916 LOAD: AVG 0.296937 MAX 0.32128 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51916 LOAD: AVG 0.296937 MAX 0.312982 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51916 LDB: =============== DONE WITH MIGRATION ================ 51916 Info: useSync: 1 useProxySync: 0 PRESSURE: 47076000 1374.67 -308.898 473.562 -308.898 394.714 301.832 473.562 301.832 1019.56 GPRESSURE: 47076000 1292.07 -225.72 303.941 -205.044 552.221 329.293 270.957 330.408 1025.83 PRESSAVG: 47076000 32.2152 -32.1607 -2.37287 -32.1607 -37.1939 -20.6603 -2.37287 -20.6603 -3.87941 GPRESSAVG: 47076000 32.5791 -33.452 -3.698 -30.4032 -37.9702 -21.8262 -1.10383 -22.0983 -3.58234 TIMING: 47076000 CPU: 51917.6, 0.00844703/step Wall: 51917.6, 0.00844703/step, 6.86086 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47076000 1816.0384 10516.2059 6864.0894 68.3274 -67872.1199 -512.7078 0.0000 0.0000 22042.6405 -27077.5262 311.4957 -49120.1667 -26901.7301 310.9720 929.6492 956.7084 310158.0190 -2.9527 -2.9912 PRESSURE: 47076500 22.1207 138.526 243.923 138.526 -195.172 -87.9753 243.923 -87.9753 237.017 GPRESSURE: 47076500 -37.7184 110.487 116.117 118.876 -96.0128 96.8667 155.613 -127.31 268.097 PRESSAVG: 47076500 14.001 -25.1751 -79.9806 -25.1751 -26.9078 -22.9291 -79.9806 -22.9291 -2.61682 GPRESSAVG: 47076500 14.9597 -27.3988 -80.7294 -25.1651 -27.6739 -22.9301 -80.7102 -26.1951 -2.59185 TIMING: 47076500 CPU: 51921.8, 0.00838185/step Wall: 51921.8, 0.00838185/step, 6.80676 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47076500 1917.5116 10291.7615 6869.5426 89.9821 -67669.1863 -643.2373 0.0000 0.0000 22315.4248 -26828.2010 315.3505 -49143.6257 -26655.4732 311.6785 21.3221 44.7887 311293.8439 -5.1745 -5.1020 PRESSURE: 47077000 172.966 239.008 -59.2252 239.008 226.634 -113.828 -59.2252 -113.828 126.871 GPRESSURE: 47077000 211.352 186.151 -7.88451 219.142 196.475 -13.3672 37.7265 -19.2754 158.211 PRESSAVG: 47077000 33.5211 -22.9711 21.0824 -22.9711 -57.3976 13.6485 21.0824 13.6485 -8.8931 GPRESSAVG: 47077000 32.8308 -20.7349 21.1612 -21.9238 -57.6907 13.6892 21.3161 14.4404 -8.09815 TIMING: 47077000 CPU: 51926, 0.00838631/step Wall: 51926, 0.00838632/step, 6.80922 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47077000 1890.9419 10515.8741 6938.4501 81.3370 -67756.5048 -555.6091 0.0000 0.0000 21968.7909 -26916.7199 310.4521 -48885.5108 -26748.6253 312.8679 175.4902 188.6791 311840.7527 -10.9232 -10.9860 LDB: ============= START OF LOAD BALANCING ============== 51929.1 LDB: ============== END OF LOAD BALANCING =============== 51929.1 LDB: =============== DONE WITH MIGRATION ================ 51929.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51929.4 LDB: Largest compute 754 load 0.042151 is 14.2% of average load 0.296092 LDB: Average compute 0.010181 is 3.4% of average load 0.296092 LDB: TIME 51929.4 LOAD: AVG 0.296092 MAX 0.327053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51929.4 LOAD: AVG 0.296092 MAX 0.327053 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51929.4 LOAD: AVG 0.296092 MAX 0.312195 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51929.4 LDB: =============== DONE WITH MIGRATION ================ 51929.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47077500 -148.312 -246.14 13.1825 -246.14 -156.789 32.1556 13.1825 32.1556 25.7285 GPRESSURE: 47077500 -142.051 -187.064 133.618 -40.1497 -108.973 70.6214 -51.1838 -11.6708 26.8488 PRESSAVG: 47077500 -66.2741 12.6148 21.5293 12.6148 8.10401 -15.4484 21.5293 -15.4484 -0.391602 GPRESSAVG: 47077500 -66.4463 12.6525 20.5142 12.5591 9.80133 -11.7787 20.3873 -13.7251 -0.329401 TIMING: 47077500 CPU: 51930.2, 0.00839342/step Wall: 51930.2, 0.00839342/step, 6.81383 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47077500 1896.3539 10388.6716 6900.9028 89.1326 -67363.6062 -719.9700 0.0000 0.0000 21981.8305 -26826.6849 310.6363 -48808.5154 -26648.9755 311.4894 -93.1241 -74.7252 313102.0720 -19.5206 -18.9915 PRESSURE: 47078000 -28.6129 -530.2 383.997 -530.2 -109.014 117.739 383.997 117.739 46.9232 GPRESSURE: 47078000 40.0779 -551.894 335.567 -620.606 -192.406 129.922 299.273 252.787 74.9536 PRESSAVG: 47078000 -31.48 20.1817 5.63515 20.1817 10.0855 -30.1771 5.63515 -30.1771 27.7437 GPRESSAVG: 47078000 -32.657 19.5821 7.09758 20.5052 9.00674 -30.1757 2.51617 -30.569 27.1503 TIMING: 47078000 CPU: 51934.4, 0.00840264/step Wall: 51934.4, 0.00840264/step, 6.82015 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47078000 1853.5646 10246.0883 6925.4560 88.7396 -67611.3082 -645.3755 0.0000 0.0000 22022.4715 -27120.3637 311.2107 -49142.8352 -26942.4223 311.6879 -30.2346 -25.7916 311546.4362 2.1164 1.1667 PRESSURE: 47078500 193.855 -324.154 258.093 -324.154 103.342 425.402 258.093 425.402 285.092 GPRESSURE: 47078500 271.991 -346.615 21.6012 -96.2072 103.158 320.114 528.527 355.874 263.311 PRESSAVG: 47078500 51.0268 -39.5518 -1.20816 -39.5518 -24.93 5.4335 -1.20816 5.4335 -30.6683 GPRESSAVG: 47078500 52.0555 -40.2122 -1.43773 -38.0396 -24.4851 6.25074 0.121266 5.13457 -31.2864 TIMING: 47078500 CPU: 51938.6, 0.00839213/step Wall: 51938.6, 0.00839213/step, 6.81045 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47078500 1861.9468 10460.7695 6848.1639 75.7213 -67532.8806 -793.1379 0.0000 0.0000 21864.3891 -27215.0280 308.9767 -49079.4171 -27049.5401 311.0421 194.0964 212.8202 309948.7415 -1.5238 -1.2387 LDB: ============= START OF LOAD BALANCING ============== 51942.5 LDB: ============== END OF LOAD BALANCING =============== 51942.5 LDB: =============== DONE WITH MIGRATION ================ 51942.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51942.9 LDB: Largest compute 754 load 0.041606 is 14.0% of average load 0.297593 LDB: Average compute 0.010215 is 3.4% of average load 0.297593 LDB: TIME 51942.9 LOAD: AVG 0.297593 MAX 0.325231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51942.9 LOAD: AVG 0.297593 MAX 0.325231 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51942.9 LOAD: AVG 0.297593 MAX 0.313881 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51942.9 LDB: =============== DONE WITH MIGRATION ================ 51942.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47079000 512.15 323.849 238.095 323.849 200.923 224.198 238.095 224.198 547.486 GPRESSURE: 47079000 708.221 129.6 279.858 261.442 304.124 82.8905 159.11 89.2084 328.431 PRESSAVG: 47079000 -66.2453 17.3357 -18.2153 17.3357 97.8275 -12.0618 -18.2153 -12.0618 -9.40659 GPRESSAVG: 47079000 -65.0193 16.276 -19.257 18.2179 97.8239 -13.2659 -19.6421 -12.5918 -8.77124 TIMING: 47079000 CPU: 51942.8, 0.00843163/step Wall: 51942.8, 0.00843163/step, 6.84133 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47079000 1868.8649 10433.0776 6931.3187 92.2093 -67839.8248 -504.2578 0.0000 0.0000 21973.5725 -27045.0395 310.5196 -49018.6121 -26878.7462 311.3949 420.1862 446.9254 310784.6920 7.3919 8.0111 PRESSURE: 47079500 -86.6468 -176.752 -134.022 -176.752 -133.561 199.523 -134.022 199.523 -395.973 GPRESSURE: 47079500 -47.3629 -69.1464 -212.68 -239.349 -43.872 212.825 -17.1842 -45.7624 -463.493 PRESSAVG: 47079500 -46.179 12.0125 0.436028 12.0125 54.178 -23.6459 0.436028 -23.6459 21.6898 GPRESSAVG: 47079500 -45.1615 11.8807 1.92017 13.0364 54.727 -23.6175 0.504188 -23.1211 21.8996 TIMING: 47079500 CPU: 51947, 0.00840654/step Wall: 51947, 0.00840654/step, 6.81981 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47079500 1836.7336 10430.0096 6870.1724 82.1657 -67723.7813 -713.6154 0.0000 0.0000 22027.0094 -27191.3061 311.2748 -49218.3155 -27016.7677 310.9865 -205.3937 -184.9092 311065.7749 9.8963 10.4884 WRITING COORDINATES TO DCD FILE AT STEP 47080000 WRITING COORDINATES TO RESTART FILE AT STEP 47080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47080000 221.025 220.634 364.808 220.634 -314.453 67.4803 364.808 67.4803 200.644 GPRESSURE: 47080000 325.652 157.523 267.838 248.374 -217.756 132.615 397.861 68.0317 18.4559 PRESSAVG: 47080000 -27.4284 19.4903 -2.67545 19.4903 -35.4042 6.42214 -2.67545 6.42214 8.51922 GPRESSAVG: 47080000 -25.9857 16.5457 -1.48503 18.8762 -34.9077 6.12984 -2.89105 7.86716 8.69355 TIMING: 47080000 CPU: 51951.2, 0.00840647/step Wall: 51951.2, 0.00840647/step, 6.81858 hours remaining, 3852.199219 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: 47080000 1842.1916 10357.9170 6910.4824 79.5733 -67818.7189 -645.2961 0.0000 0.0000 21951.3137 -27322.5370 310.2051 -49273.8507 -27163.4022 309.9924 35.7389 42.1174 310771.7350 -18.1045 -17.4000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47080000 LDB: ============= START OF LOAD BALANCING ============== 51956 LDB: ============== END OF LOAD BALANCING =============== 51956 LDB: =============== DONE WITH MIGRATION ================ 51956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51956.3 LDB: Largest compute 754 load 0.041592 is 14.0% of average load 0.296881 LDB: Average compute 0.010200 is 3.4% of average load 0.296881 LDB: TIME 51956.3 LOAD: AVG 0.296881 MAX 0.326476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51956.3 LOAD: AVG 0.296881 MAX 0.326476 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51956.3 LOAD: AVG 0.296881 MAX 0.312866 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51956.4 LDB: =============== DONE WITH MIGRATION ================ 51956.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47080500 -941.355 -44.1335 -15.4257 -44.1335 439.611 3.44574 -15.4257 3.44574 -486.374 GPRESSURE: 47080500 -772.193 76.6198 -72.2121 226.972 234.035 -73.8824 -133.818 -45.4967 -365.837 PRESSAVG: 47080500 6.98211 20.071 -33.5373 20.071 25.0606 85.6284 -33.5373 85.6284 1.75589 GPRESSAVG: 47080500 8.49245 19.9074 -32.2157 18.598 24.949 84.794 -35.1732 85.0365 1.58626 TIMING: 47080500 CPU: 51955.5, 0.00847147/step Wall: 51955.5, 0.00847147/step, 6.87013 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47080500 1864.1947 10334.8239 6904.7061 74.9761 -67661.8017 -813.4707 0.0000 0.0000 21863.5660 -27433.0056 308.9651 -49296.5716 -27258.4385 309.3300 -329.3727 -301.3318 310671.7983 11.2662 11.6759 PRESSURE: 47081000 562.129 -235.67 299.893 -235.67 -193.369 512.286 299.893 512.286 59.661 GPRESSURE: 47081000 462.072 -208.801 364.52 -235.117 -61.6318 430.862 279.205 156.226 119.462 PRESSAVG: 47081000 67.1086 54.701 -23.4953 54.701 -60.2452 34.5279 -23.4953 34.5279 9.82257 GPRESSAVG: 47081000 67.9819 54.0964 -21.9471 53.5178 -58.6466 34.8753 -25.3654 32.9177 9.56646 TIMING: 47081000 CPU: 51959.6, 0.0083564/step Wall: 51959.6, 0.0083564/step, 6.77565 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47081000 1874.0560 10357.5910 6874.5591 84.2242 -67642.4555 -678.2823 0.0000 0.0000 21805.1800 -27325.1275 308.1400 -49130.3075 -27155.9707 309.0581 142.8069 173.3007 312590.0911 5.5620 6.3006 PRESSURE: 47081500 138.043 -107.283 133.966 -107.283 129.849 -41.2982 133.966 -41.2982 -533.145 GPRESSURE: 47081500 150.199 -103.316 172.615 -71.1966 90.9891 -23.1801 217.977 164.299 -424.536 PRESSAVG: 47081500 9.5214 52.3956 37.6301 52.3956 -26.0419 37.4344 37.6301 37.4344 28.4957 GPRESSAVG: 47081500 8.89434 50.1544 38.0913 52.4177 -27.2346 39.3566 37.8307 37.9815 29.6032 TIMING: 47081500 CPU: 51963.9, 0.00844329/step Wall: 51963.9, 0.00844329/step, 6.84493 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47081500 1815.5006 10339.6953 6892.7519 86.0054 -67771.1739 -652.7068 0.0000 0.0000 22067.6506 -27222.2769 311.8491 -49289.9275 -27043.9195 309.7492 -88.4178 -61.1157 311293.2973 3.9917 3.7543 LDB: ============= START OF LOAD BALANCING ============== 51969.5 LDB: ============== END OF LOAD BALANCING =============== 51969.5 LDB: =============== DONE WITH MIGRATION ================ 51969.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51969.8 LDB: Largest compute 130 load 0.039207 is 13.1% of average load 0.298369 LDB: Average compute 0.010227 is 3.4% of average load 0.298369 LDB: TIME 51969.8 LOAD: AVG 0.298369 MAX 0.322954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51969.8 LOAD: AVG 0.298369 MAX 0.322954 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51969.8 LOAD: AVG 0.298369 MAX 0.314203 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51969.8 LDB: =============== DONE WITH MIGRATION ================ 51969.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47082000 -183.408 -228.477 44.7437 -228.477 -100.512 -314.325 44.7437 -314.325 -489.344 GPRESSURE: 47082000 -171.482 3.11723 15.5949 -203.991 -151.35 -164.396 59.1307 -274.31 -416.702 PRESSAVG: 47082000 73.8671 48.5512 -8.15142 48.5512 -42.9333 12.9796 -8.15142 12.9796 2.74387 GPRESSAVG: 47082000 75.3049 49.6002 -7.7118 48.3453 -42.4978 13.5998 -8.00923 12.459 2.26075 TIMING: 47082000 CPU: 51968.1, 0.00848277/step Wall: 51968.1, 0.00848277/step, 6.87576 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47082000 1848.0941 10387.1027 6922.1863 78.4002 -67880.2010 -679.3891 0.0000 0.0000 22011.3536 -27312.4532 311.0536 -49323.8068 -27132.1480 310.5095 -257.7550 -246.5115 311380.7508 11.2259 11.6893 PRESSURE: 47082500 -252.837 76.5973 -138.517 76.5973 -273.866 100.626 -138.517 100.626 -418.245 GPRESSURE: 47082500 -292.671 -5.54095 -179.932 119 -355.207 240.618 109.666 -11.8069 -239.477 PRESSAVG: 47082500 59.9252 12.2422 51.7251 12.2422 -55.5198 2.54597 51.7251 2.54597 8.6627 GPRESSAVG: 47082500 59.0195 12.8902 48.8935 13.3856 -54.8789 0.358895 51.1576 3.18035 7.78907 TIMING: 47082500 CPU: 51972.3, 0.00839316/step Wall: 51972.3, 0.00839316/step, 6.80196 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47082500 1865.3075 10278.2188 6844.4642 90.6986 -67654.2399 -613.8393 0.0000 0.0000 21853.9817 -27335.4084 308.8297 -49189.3901 -27162.8918 308.4595 -314.9826 -295.7850 310903.5833 4.3560 3.9766 PRESSURE: 47083000 -78.7401 -161.551 302.264 -161.551 -426.344 -2.37581 302.264 -2.37581 543.445 GPRESSURE: 47083000 -181.311 -254.445 230.058 -88.5181 -157.836 5.24204 176.576 -43.9179 461.878 PRESSAVG: 47083000 138.415 44.7709 -74.7856 44.7709 -69.3965 53.8009 -74.7856 53.8009 3.40817 GPRESSAVG: 47083000 138.318 46.5026 -73.8007 45.302 -67.7145 53.6462 -73.1485 53.1331 2.26564 TIMING: 47083000 CPU: 51976.5, 0.00840776/step Wall: 51976.5, 0.00840776/step, 6.81262 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47083000 1814.2399 10391.2269 6853.3162 83.9194 -67636.7349 -667.3222 0.0000 0.0000 21891.3872 -27269.9675 309.3582 -49161.3547 -27099.2781 309.8069 12.7870 40.9104 311516.3126 24.1423 24.2896 PRESSURE: 47083500 514.46 357.779 88.9667 357.779 371.704 219.41 88.9667 219.41 131.142 GPRESSURE: 47083500 295.585 338.005 94.0948 396.294 666.023 307.393 177.084 131.171 135.009 PRESSAVG: 47083500 27.4001 24.5832 8.64031 24.5832 -24.4255 -23.6734 8.64031 -23.6734 -4.22251 GPRESSAVG: 47083500 28.8251 23.2161 8.88155 27.2678 -24.819 -22.3827 13.1353 -24.0456 -4.3495 TIMING: 47083500 CPU: 51980.7, 0.00835598/step Wall: 51980.7, 0.00835598/step, 6.7695 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47083500 1859.9412 10372.9410 6880.3753 75.0941 -67792.8803 -515.6036 0.0000 0.0000 21916.4597 -27203.6727 309.7126 -49120.1324 -27041.1607 310.2134 339.1019 365.5390 309553.2946 -0.4159 -0.1145 LDB: ============= START OF LOAD BALANCING ============== 51982.9 LDB: ============== END OF LOAD BALANCING =============== 51982.9 LDB: =============== DONE WITH MIGRATION ================ 51982.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51983.3 LDB: Largest compute 2954 load 0.041196 is 13.8% of average load 0.298076 LDB: Average compute 0.010228 is 3.4% of average load 0.298076 LDB: TIME 51983.3 LOAD: AVG 0.298076 MAX 0.325289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51983.3 LOAD: AVG 0.298076 MAX 0.325289 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51983.3 LOAD: AVG 0.298076 MAX 0.313887 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51983.3 LDB: =============== DONE WITH MIGRATION ================ 51983.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47084000 248.737 256.445 400.612 256.445 219.524 89.1929 400.612 89.1929 -149.411 GPRESSURE: 47084000 243.161 237.878 531.177 149.993 243.276 -64.4183 320.566 17.8811 -193.483 PRESSAVG: 47084000 94.7918 35.4844 -14.1817 35.4844 -23.1729 -24.308 -14.1817 -24.308 13.8779 GPRESSAVG: 47084000 94.124 36.0039 -15.2721 37.9037 -25.0184 -25.2985 -11.8061 -25.865 14.2139 TIMING: 47084000 CPU: 51984.9, 0.00844795/step Wall: 51984.9, 0.00844795/step, 6.84284 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47084000 1797.7823 10356.8290 6899.2755 82.5010 -67589.8576 -796.5642 0.0000 0.0000 22153.7843 -27096.2496 313.0663 -49250.0339 -26924.8324 310.3627 106.2835 97.6516 310213.9694 28.4989 27.7731 PRESSURE: 47084500 552.837 -155.14 107.028 -155.14 231.733 -109.457 107.028 -109.457 -264.636 GPRESSURE: 47084500 603.083 -201.976 -93.4989 -9.23876 270.275 -21.8287 169.649 -71.9498 -256.382 PRESSAVG: 47084500 84.1714 -12.4198 -37.143 -12.4198 -72.2141 17.7637 -37.143 17.7637 -11.8205 GPRESSAVG: 47084500 82.8415 -13.4537 -37.4144 -12.9344 -72.1189 16.6023 -38.4416 19.0037 -12.5112 TIMING: 47084500 CPU: 51989.1, 0.00840255/step Wall: 51989.1, 0.00840254/step, 6.80489 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47084500 1875.0333 10295.7157 6820.0016 82.4304 -67889.8730 -506.1108 0.0000 0.0000 21800.8371 -27521.9658 308.0786 -49322.8029 -27352.4938 309.5647 173.3114 205.6588 309864.8217 0.0456 -0.5962 WRITING COORDINATES TO DCD FILE AT STEP 47085000 WRITING COORDINATES TO RESTART FILE AT STEP 47085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47085000 758.181 190.533 -500.252 190.533 -197.866 268.627 -500.252 268.627 508.215 GPRESSURE: 47085000 793.722 -70.8431 -379.921 264.129 -120.923 224.998 -548.987 369.356 393.673 PRESSAVG: 47085000 85.3149 18.0047 51.7535 18.0047 -89.5544 -18.4748 51.7535 -18.4748 37.6607 GPRESSAVG: 47085000 85.8537 17.8064 53.205 16.5653 -89.5368 -16.5624 51.412 -17.6438 37.254 TIMING: 47085000 CPU: 51993.3, 0.00841163/step Wall: 51993.3, 0.00841163/step, 6.81108 hours remaining, 3852.199219 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: 47085000 1880.8527 10258.3951 6871.8522 75.1667 -67679.3367 -689.6066 0.0000 0.0000 21844.3664 -27438.3103 308.6938 -49282.6767 -27266.3482 309.4184 356.1765 355.4905 310507.4347 11.1404 11.1903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47085000 LDB: ============= START OF LOAD BALANCING ============== 51996.4 LDB: ============== END OF LOAD BALANCING =============== 51996.4 LDB: =============== DONE WITH MIGRATION ================ 51996.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51996.7 LDB: Largest compute 2941 load 0.040854 is 13.8% of average load 0.297000 LDB: Average compute 0.010239 is 3.4% of average load 0.297000 LDB: TIME 51996.7 LOAD: AVG 0.297 MAX 0.317848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 51996.7 LOAD: AVG 0.297 MAX 0.317848 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 51996.7 LOAD: AVG 0.297 MAX 0.312787 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 51996.7 LDB: =============== DONE WITH MIGRATION ================ 51996.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47085500 215.299 349.921 121.945 349.921 -266.415 -208.502 121.945 -208.502 774.318 GPRESSURE: 47085500 175.951 190.862 128.403 301.206 -163.433 -258.833 193.098 -79.154 746.785 PRESSAVG: 47085500 58.3661 15.464 -13.3192 15.464 -91.5569 -0.168885 -13.3192 -0.168885 -10.2375 GPRESSAVG: 47085500 56.758 13.7018 -13.6151 14.7833 -91.0232 0.718682 -12.2566 -1.24104 -12.8657 TIMING: 47085500 CPU: 51997.5, 0.00845388/step Wall: 51997.5, 0.00845388/step, 6.84412 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47085500 1862.8279 10304.8536 6869.0087 86.0884 -67915.3244 -386.9714 0.0000 0.0000 21934.8742 -27244.6430 309.9728 -49179.5172 -27079.1464 309.1753 241.0673 253.1009 309917.8586 -14.4761 -15.7103 PRESSURE: 47086000 461.219 243.395 144.363 243.395 132.462 -491.375 144.363 -491.375 230.676 GPRESSURE: 47086000 564.456 -2.898 179.357 309.682 153.739 -470.882 103.974 -194.966 116.503 PRESSAVG: 47086000 -30.0385 -41.4118 -21.9252 -41.4118 49.1382 -3.19146 -21.9252 -3.19146 29.6353 GPRESSAVG: 47086000 -29.7506 -37.6874 -22.4476 -40.5968 49.5712 -2.49612 -24.1009 -3.91572 33.702 TIMING: 47086000 CPU: 52001.8, 0.00843177/step Wall: 52001.8, 0.00843177/step, 6.82505 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47086000 1850.8922 10347.5989 6900.4402 77.1649 -67610.0562 -671.2340 0.0000 0.0000 21828.7558 -27276.4382 308.4732 -49105.1940 -27100.2801 310.4804 274.7860 278.2325 309466.5970 16.2450 17.8409 PRESSURE: 47086500 -27.7716 -150.351 377.04 -150.351 631.548 140.925 377.04 140.925 -18.7402 GPRESSURE: 47086500 69.6592 -298.068 428.068 -15.3971 614.784 271.257 212.922 4.89807 -79.195 PRESSAVG: 47086500 6.16326 0.253238 48.5193 0.253238 23.685 -1.02008 48.5193 -1.02008 24.8177 GPRESSAVG: 47086500 5.6849 -0.428078 46.7995 1.46594 23.2582 -1.99659 47.8474 -2.4187 24.1563 TIMING: 47086500 CPU: 52006, 0.00848562/step Wall: 52006, 0.00848562/step, 6.86746 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47086500 1922.1398 10304.7707 6862.0387 89.5043 -68021.7088 -484.4816 0.0000 0.0000 21894.2874 -27433.4496 309.3992 -49327.7369 -27261.7114 310.4424 195.0120 201.7495 310052.6696 18.2220 17.6998 LDB: ============= START OF LOAD BALANCING ============== 52009.9 LDB: ============== END OF LOAD BALANCING =============== 52009.9 LDB: =============== DONE WITH MIGRATION ================ 52009.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52010.3 LDB: Largest compute 754 load 0.041413 is 13.9% of average load 0.297813 LDB: Average compute 0.010253 is 3.4% of average load 0.297813 LDB: TIME 52010.3 LOAD: AVG 0.297813 MAX 0.320088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52010.3 LOAD: AVG 0.297813 MAX 0.320088 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52010.3 LOAD: AVG 0.297813 MAX 0.313792 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52010.3 LDB: =============== DONE WITH MIGRATION ================ 52010.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47087000 38.829 -243.549 -113.491 -243.549 -134.233 -74.0871 -113.491 -74.0871 329.74 GPRESSURE: 47087000 166.771 -155.832 -321.985 -342.589 -266.924 -84.8096 -85.8908 -241.741 383.031 PRESSAVG: 47087000 -42.3341 -13.6849 8.97909 -13.6849 -7.19643 7.92384 8.97909 7.92384 14.9887 GPRESSAVG: 47087000 -42.0243 -14.3181 9.26124 -12.4911 -6.57235 8.8712 10.5443 8.64012 14.616 TIMING: 47087000 CPU: 52010.2, 0.00841168/step Wall: 52010.2, 0.00841168/step, 6.80645 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47087000 1850.1045 10300.7375 6839.3462 68.2090 -68098.1808 -433.8718 0.0000 0.0000 22157.8288 -27315.8266 313.1235 -49473.6554 -27136.9686 309.2270 78.1118 94.2928 308944.8335 -11.5139 -11.3269 PRESSURE: 47087500 -259.819 329.685 -565.038 329.685 -430.228 -154.032 -565.038 -154.032 -199.745 GPRESSURE: 47087500 -245.597 331.49 -454.992 85.8056 -368.981 -34.3002 -368.683 -301.203 -168.102 PRESSAVG: 47087500 15.6854 -42.0637 -9.12398 -42.0637 -8.53186 -50.6753 -9.12398 -50.6753 -0.180367 GPRESSAVG: 47087500 15.191 -42.7387 -7.88585 -42.1314 -10.0589 -51.0747 -9.35577 -52.2415 -0.805972 TIMING: 47087500 CPU: 52014.4, 0.00841077/step Wall: 52014.4, 0.00841077/step, 6.80454 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47087500 1895.9250 10409.8628 6923.4310 92.3003 -67615.5762 -674.5138 0.0000 0.0000 21832.1692 -27136.4016 308.5214 -48968.5709 -26964.9667 309.8591 -296.5974 -260.8933 310911.1676 2.3244 1.4420 PRESSURE: 47088000 -165.152 147.453 354.002 147.453 -773.964 322.661 354.002 322.661 219.524 GPRESSURE: 47088000 -27.4031 201.648 281.867 -31.2159 -733.505 320.775 219.148 218.571 106.712 PRESSAVG: 47088000 0.143783 -32.0928 7.73214 -32.0928 -50.0238 -29.1921 7.73214 -29.1921 5.96514 GPRESSAVG: 47088000 -0.997521 -31.7069 9.11998 -31.3535 -51.2275 -26.8582 7.98199 -29.845 5.87493 TIMING: 47088000 CPU: 52018.7, 0.00848957/step Wall: 52018.7, 0.00848957/step, 6.86712 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47088000 1834.8581 10270.9222 6869.2037 74.9357 -67475.9137 -859.1512 0.0000 0.0000 22056.5284 -27228.6169 311.6919 -49285.1453 -27048.8719 310.3090 -239.8641 -218.0654 312170.9450 -14.6383 -15.4500 LDB: ============= START OF LOAD BALANCING ============== 52023.4 LDB: ============== END OF LOAD BALANCING =============== 52023.4 LDB: =============== DONE WITH MIGRATION ================ 52023.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52023.8 LDB: Largest compute 952 load 0.042232 is 14.2% of average load 0.297501 LDB: Average compute 0.010243 is 3.4% of average load 0.297501 LDB: TIME 52023.8 LOAD: AVG 0.297501 MAX 0.321679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52023.8 LOAD: AVG 0.297501 MAX 0.321679 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52023.8 LOAD: AVG 0.297501 MAX 0.313699 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52023.8 LDB: =============== DONE WITH MIGRATION ================ 52023.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47088500 -695.372 -23.8553 -109.173 -23.8553 -376.075 -287.889 -109.173 -287.889 -359.562 GPRESSURE: 47088500 -563.268 25.1883 -147.727 -170.182 -404.712 -226.609 -226.34 -304.686 -409.53 PRESSAVG: 47088500 23.6235 -23.6907 -24.1954 -23.6907 -12.0015 -22.5828 -24.1954 -22.5828 18.2067 GPRESSAVG: 47088500 22.5611 -24.8895 -24.9793 -24.4841 -12.8776 -23.1444 -24.0455 -19.5647 15.6627 TIMING: 47088500 CPU: 52022.9, 0.00851562/step Wall: 52022.9, 0.00851562/step, 6.887 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47088500 1906.9412 10415.6876 6859.1407 76.6753 -67333.3500 -943.9807 0.0000 0.0000 22174.4392 -26844.4467 313.3582 -49018.8859 -26665.5296 310.7971 -477.0027 -459.1703 310234.5961 9.9429 8.4487 PRESSURE: 47089000 -360.436 153.239 -25.746 153.239 -873.907 303.248 -25.746 303.248 -133.325 GPRESSURE: 47089000 -428.466 -44.0159 176.418 123.879 -900.111 141.78 50.0675 67.5315 -40.4184 PRESSAVG: 47089000 8.23752 -26.1168 66.9792 -26.1168 9.01489 6.99358 66.9792 6.99358 -15.9771 GPRESSAVG: 47089000 8.58144 -25.7325 67.7789 -24.2144 9.13742 8.04805 66.6937 3.66153 -13.6969 TIMING: 47089000 CPU: 52027.2, 0.0084937/step Wall: 52027.2, 0.0084937/step, 6.8681 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47089000 1903.0506 10361.9264 6854.1326 78.0918 -67579.3856 -621.9064 0.0000 0.0000 22088.1923 -26915.8982 312.1394 -49004.0905 -26746.9071 311.3141 -455.8894 -456.3318 310626.5606 0.4251 1.3407 PRESSURE: 47089500 -340.503 -113.414 -288.562 -113.414 306.477 -234.84 -288.562 -234.84 -259.923 GPRESSURE: 47089500 -150.639 -101.128 -315.282 -195.381 105.661 -143.173 -238.276 -170.207 -216.876 PRESSAVG: 47089500 60.9874 24.605 16.7776 24.605 -10.8599 -17.6449 16.7776 -17.6449 -6.66257 GPRESSAVG: 47089500 61.3936 26.2978 15.4945 23.8264 -11.3272 -20.3431 15.0537 -15.174 -6.21899 TIMING: 47089500 CPU: 52031.4, 0.00841812/step Wall: 52031.4, 0.00841812/step, 6.80581 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47089500 1894.5525 10323.0898 6866.8441 91.4421 -67788.1017 -642.8837 0.0000 0.0000 22109.7910 -27145.2658 312.4446 -49255.0568 -26975.3639 311.4718 -97.9829 -87.2848 309430.8320 14.4883 14.6158 LDB: ============= START OF LOAD BALANCING ============== 52037 LDB: ============== END OF LOAD BALANCING =============== 52037 LDB: =============== DONE WITH MIGRATION ================ 52037 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52037.3 LDB: Largest compute 754 load 0.042833 is 14.4% of average load 0.296927 LDB: Average compute 0.010189 is 3.4% of average load 0.296927 LDB: TIME 52037.3 LOAD: AVG 0.296927 MAX 0.323959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52037.3 LOAD: AVG 0.296927 MAX 0.323959 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52037.3 LOAD: AVG 0.296927 MAX 0.312867 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52037.3 LDB: =============== DONE WITH MIGRATION ================ 52037.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47090000 WRITING COORDINATES TO RESTART FILE AT STEP 47090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47090000 -249.501 229.548 248.198 229.548 -249.825 -112.325 248.198 -112.325 51.0359 GPRESSURE: 47090000 11.0351 128.416 344.378 196.676 -429.985 -83.7327 61.5184 -86.0466 32.6688 PRESSAVG: 47090000 54.8753 -52.4066 -9.97128 -52.4066 -64.9985 4.20248 -9.97128 4.20248 24.8846 GPRESSAVG: 47090000 55.3166 -52.267 -12.3439 -50.5945 -63.0339 3.67863 -7.89594 5.5171 24.9233 TIMING: 47090000 CPU: 52035.6, 0.00847305/step Wall: 52035.6, 0.00847305/step, 6.84905 hours remaining, 3852.199219 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: 47090000 1868.6164 10438.5178 6850.3943 82.1574 -67483.5819 -758.9009 0.0000 0.0000 22012.9693 -26989.8276 311.0764 -49002.7969 -26827.3484 310.4283 -149.4299 -128.7605 312389.7606 4.9204 5.7353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47090000 PRESSURE: 47090500 -199.785 -233.18 247.119 -233.18 -313.742 -118.172 247.119 -118.172 -30.1693 GPRESSURE: 47090500 -127.788 -109.733 24.6089 -239.885 -393.034 -49.2467 242.043 -45.115 -68.3861 PRESSAVG: 47090500 48.48 -64.3114 17.4034 -64.3114 -116.061 -42.1922 17.4034 -42.1922 3.47805 GPRESSAVG: 47090500 48.8971 -66.7543 15.8033 -65.4607 -115.106 -43.0053 17.2889 -44.5562 2.41683 TIMING: 47090500 CPU: 52039.8, 0.00846358/step Wall: 52039.8, 0.00846358/step, 6.84022 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47090500 1858.5574 10412.1876 6856.6202 79.7761 -67760.2434 -569.0796 0.0000 0.0000 21778.0544 -27344.1273 307.7567 -49122.1817 -27172.9631 310.7697 -181.2323 -196.4025 311285.1024 -21.3676 -21.2641 PRESSURE: 47091000 -49.7569 -115.788 143.722 -115.788 -105.634 -68.5179 143.722 -68.5179 -155.711 GPRESSURE: 47091000 50.1923 -190.362 116.752 -105.467 83.7793 -133.005 218.622 -20.2537 -296.605 PRESSAVG: 47091000 41.0678 -61.1991 -13.375 -61.1991 -14.0446 -62.5914 -13.375 -62.5914 -6.16596 GPRESSAVG: 47091000 41.7641 -63.2516 -12.2394 -61.4439 -15.44 -61.6981 -13.8577 -62.487 -8.12735 TIMING: 47091000 CPU: 52044.1, 0.00842373/step Wall: 52044.1, 0.00842373/step, 6.80684 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47091000 1868.9242 10401.7504 6877.7944 83.8096 -67791.5474 -678.0201 0.0000 0.0000 21806.7137 -27430.5751 308.1617 -49237.2889 -27258.2315 309.5011 -103.7006 -54.2111 310005.3414 6.9524 6.0656 PRESSURE: 47091500 88.9503 -63.6228 -47.9218 -63.6228 198.785 211.837 -47.9218 211.837 -132.533 GPRESSURE: 47091500 175.378 129.27 51.7691 73.9993 206.816 71.8373 -48.0458 247.765 -183.383 PRESSAVG: 47091500 86.0945 -28.3512 39.1169 -28.3512 -63.0826 -70.7367 39.1169 -70.7367 22.0729 GPRESSAVG: 47091500 85.8493 -28.6606 39.1506 -27.1713 -63.6366 -67.8238 37.6628 -72.6973 22.376 TIMING: 47091500 CPU: 52048.3, 0.00843174/step Wall: 52048.3, 0.00843174/step, 6.81214 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47091500 1900.0308 10388.3129 6839.5558 82.7457 -67682.0613 -781.7950 0.0000 0.0000 22097.7985 -27155.4126 312.2751 -49253.2111 -26976.7061 310.2521 51.7344 66.2706 310083.7310 15.0283 14.8629 LDB: ============= START OF LOAD BALANCING ============== 52050.5 LDB: ============== END OF LOAD BALANCING =============== 52050.5 LDB: =============== DONE WITH MIGRATION ================ 52050.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52050.8 LDB: Largest compute 140 load 0.043548 is 14.6% of average load 0.297523 LDB: Average compute 0.010245 is 3.4% of average load 0.297523 LDB: TIME 52050.8 LOAD: AVG 0.297523 MAX 0.323317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52050.8 LOAD: AVG 0.297523 MAX 0.323317 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52050.8 LOAD: AVG 0.297523 MAX 0.313251 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52050.9 LDB: =============== DONE WITH MIGRATION ================ 52050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47092000 38.8919 172.527 -292.791 172.527 -99.6629 325.102 -292.791 325.102 -149.497 GPRESSURE: 47092000 -18.612 267.709 -295.939 170.924 -185.708 297.657 -141.18 231.939 106.079 PRESSAVG: 47092000 -23.8364 -14.7982 -15.4586 -14.7982 23.7395 -26.3654 -15.4586 -26.3654 14.1233 GPRESSAVG: 47092000 -25.3114 -16.4967 -14.7612 -17.0701 24.7135 -27.1567 -15.8589 -24.151 15.508 TIMING: 47092000 CPU: 52052.5, 0.00843637/step Wall: 52052.5, 0.00843637/step, 6.81472 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47092000 1864.3891 10351.9807 6842.1274 69.0160 -67267.1221 -926.8612 0.0000 0.0000 21997.9783 -27068.4916 310.8645 -49066.4699 -26886.1380 311.3812 -70.0894 -32.7468 310784.0013 4.6755 4.9701 PRESSURE: 47092500 262.998 -236.118 35.2503 -236.118 241.764 -58.1779 35.2503 -58.1779 -107.914 GPRESSURE: 47092500 369.025 -317.938 88.9414 -286.01 221.56 16.5783 40.9614 119.321 -146.01 PRESSAVG: 47092500 72.6203 -23.5201 18.9119 -23.5201 -15.5684 10.8804 18.9119 10.8804 11.6747 GPRESSAVG: 47092500 74.092 -22.0944 17.954 -22.0008 -14.8959 11.9153 20.0494 9.93878 12.6939 TIMING: 47092500 CPU: 52056.7, 0.00847433/step Wall: 52056.7, 0.00847433/step, 6.8442 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47092500 1821.7740 10317.8026 6788.3537 87.6658 -67177.1744 -944.9732 0.0000 0.0000 22014.3559 -27092.1956 311.0960 -49106.5515 -26925.2344 311.3294 132.2826 148.1917 310457.6916 22.9089 23.9634 PRESSURE: 47093000 450.771 279.6 -54.7194 279.6 373.251 -159.725 -54.7194 -159.725 94.5674 GPRESSURE: 47093000 481.791 36.5278 110.597 450.399 360.492 -198.02 -211.379 -89.6364 87.1067 PRESSAVG: 47093000 23.6025 -56.1853 -10.2391 -56.1853 13.264 4.8686 -10.2391 4.8686 3.69992 GPRESSAVG: 47093000 22.5849 -53.7696 -9.70475 -54.6243 14.0734 4.46622 -9.43519 4.43181 4.18306 TIMING: 47093000 CPU: 52060.9, 0.00841444/step Wall: 52060.9, 0.00841444/step, 6.79466 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47093000 1809.6478 10385.5667 6859.8697 81.8880 -67847.4624 -489.4656 0.0000 0.0000 21768.1993 -27431.7567 307.6174 -49199.9560 -27267.4890 310.0325 306.1964 309.7965 312984.1082 13.5222 13.6138 LDB: ============= START OF LOAD BALANCING ============== 52064 LDB: ============== END OF LOAD BALANCING =============== 52064 LDB: =============== DONE WITH MIGRATION ================ 52064 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52064.3 LDB: Largest compute 952 load 0.040154 is 13.5% of average load 0.296678 LDB: Average compute 0.010202 is 3.4% of average load 0.296678 LDB: TIME 52064.3 LOAD: AVG 0.296678 MAX 0.32249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52064.3 LOAD: AVG 0.296678 MAX 0.32249 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52064.3 LOAD: AVG 0.296678 MAX 0.3129 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52064.4 LDB: =============== DONE WITH MIGRATION ================ 52064.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47093500 -653.273 24.5294 -24.3224 24.5294 -388.658 288.473 -24.3224 288.473 -1044.03 GPRESSURE: 47093500 -422.5 -132.684 -63.4003 -16.2388 -624.414 268.461 214.405 417.35 -983.554 PRESSAVG: 47093500 11.2424 -52.6908 -2.37742 -52.6908 47.2426 -4.7905 -2.37742 -4.7905 7.58107 GPRESSAVG: 47093500 12.2957 -53.4542 -2.86247 -51.2173 47.2219 -6.50277 -3.11328 -4.23753 5.91087 TIMING: 47093500 CPU: 52065.2, 0.00843644/step Wall: 52065.2, 0.00843644/step, 6.81126 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47093500 1881.7563 10178.2175 6835.2970 79.3247 -67375.7860 -965.0781 0.0000 0.0000 21821.6649 -27544.6036 308.3730 -49366.2685 -27376.1761 308.9437 -695.3209 -676.8227 311799.3802 22.0220 21.8095 PRESSURE: 47094000 -436.031 311.021 145.427 311.021 -45.6864 63.5339 145.427 63.5339 -481.283 GPRESSURE: 47094000 -270.203 358.15 186.799 154.872 -140.956 109.224 266.306 -96.9632 -520.842 PRESSAVG: 47094000 -62.2022 49.4956 42.3012 49.4956 56.1184 -28.527 42.3012 -28.527 -11.4074 GPRESSAVG: 47094000 -60.8496 48.408 41.8364 49.3582 57.2743 -28.4015 43.0844 -28.1431 -12.4411 TIMING: 47094000 CPU: 52069.4, 0.00844978/step Wall: 52069.4, 0.00844978/step, 6.82085 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47094000 1843.7705 10234.9909 6871.6790 90.0334 -67805.4141 -607.1332 0.0000 0.0000 21797.3585 -27574.7151 308.0295 -49372.0736 -27396.3301 308.1060 -321.0004 -310.6671 310035.6431 -5.8304 -5.3388 PRESSURE: 47094500 102.596 592.185 -59.5446 592.185 -609.556 -311.964 -59.5446 -311.964 -88.3882 GPRESSURE: 47094500 67.4856 523.745 -86.3631 580.818 -512.65 -332.071 100.878 -212.433 -119.02 PRESSAVG: 47094500 -16.6041 36.4944 55.7176 36.4944 3.94475 22.2121 55.7176 22.2121 11.8271 GPRESSAVG: 47094500 -16.1916 37.0857 55.8839 35.9576 6.19883 23.4624 54.3833 21.7599 11.9962 TIMING: 47094500 CPU: 52073.6, 0.00853379/step Wall: 52073.6, 0.00853379/step, 6.88748 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47094500 1890.7948 10368.6832 6837.4193 76.1728 -67644.0762 -744.3658 0.0000 0.0000 21933.1945 -27282.1775 309.9490 -49215.3720 -27110.1208 309.7117 -198.4495 -188.0614 310807.0712 -0.2774 0.6678 LDB: ============= START OF LOAD BALANCING ============== 52077.6 LDB: ============== END OF LOAD BALANCING =============== 52077.6 LDB: =============== DONE WITH MIGRATION ================ 52077.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52077.9 LDB: Largest compute 952 load 0.044003 is 14.8% of average load 0.297515 LDB: Average compute 0.010212 is 3.4% of average load 0.297515 LDB: TIME 52077.9 LOAD: AVG 0.297515 MAX 0.320756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52077.9 LOAD: AVG 0.297515 MAX 0.320756 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52077.9 LOAD: AVG 0.297515 MAX 0.313738 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52077.9 LDB: =============== DONE WITH MIGRATION ================ 52077.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47095000 WRITING COORDINATES TO RESTART FILE AT STEP 47095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47095000 -417.659 38.7059 -72.0512 38.7059 -595.87 334.515 -72.0512 334.515 -344.308 GPRESSURE: 47095000 -414.036 168.7 -129.768 28.612 -478.87 335.283 -115.04 221.439 -376.151 PRESSAVG: 47095000 57.4681 44.7525 -3.71597 44.7525 -15.5279 -22.1895 -3.71597 -22.1895 -16.5849 GPRESSAVG: 47095000 56.6459 44.31 -3.37661 44.703 -15.8934 -20.9263 -1.89407 -25.0258 -17.0717 TIMING: 47095000 CPU: 52077.9, 0.00850543/step Wall: 52077.9, 0.00850543/step, 6.86341 hours remaining, 3852.199219 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: 47095000 1895.0621 10505.2245 6835.8877 87.5908 -67562.5114 -765.0715 0.0000 0.0000 21963.1072 -27040.7105 310.3718 -49003.8177 -26861.6325 311.4311 -452.6122 -423.0188 310855.3353 8.4517 7.8936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47095000 PRESSURE: 47095500 678.569 75.2459 307.57 75.2459 -129.76 -156.298 307.57 -156.298 -206.411 GPRESSURE: 47095500 643.74 52.6612 321.945 -53.5691 -89.4152 -197.578 168.7 -16.1063 -125.417 PRESSAVG: 47095500 -6.98478 -3.42095 50.3625 -3.42095 18.0065 24.4457 50.3625 24.4457 27.8256 GPRESSAVG: 47095500 -6.25712 -3.48499 52.1133 -3.36237 16.1247 23.3045 49.6244 26.2067 28.4818 TIMING: 47095500 CPU: 52082.1, 0.00846873/step Wall: 52082.1, 0.00846873/step, 6.83262 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47095500 1904.0867 10257.7677 6829.1986 91.3088 -67825.7450 -643.3347 0.0000 0.0000 21964.5129 -27422.2051 310.3916 -49386.7180 -27255.6916 310.0863 114.1329 142.9693 309304.1704 12.9491 12.7831 PRESSURE: 47096000 -286.333 61.937 62.6766 61.937 -582.68 509.892 62.6766 509.892 11.1376 GPRESSURE: 47096000 -141.319 -0.999807 110.582 -85.203 -475.786 385.038 -107.997 282.842 -151.476 PRESSAVG: 47096000 66.251 -37.7994 9.91114 -37.7994 -45.1175 -2.59671 9.91114 -2.59671 -2.60451 GPRESSAVG: 47096000 66.7207 -37.9072 9.23932 -37.5058 -45.4905 -0.96436 9.9614 -1.81395 -3.92788 TIMING: 47096000 CPU: 52086.3, 0.00843848/step Wall: 52086.3, 0.00843848/step, 6.80704 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47096000 1918.2815 10302.5660 6812.5032 86.3191 -67945.3732 -602.8608 0.0000 0.0000 21690.5890 -27737.9752 306.5207 -49428.5642 -27563.5956 308.0377 -285.9585 -256.1938 310712.3145 6.1763 5.7674 LDB: ============= START OF LOAD BALANCING ============== 52091.1 LDB: ============== END OF LOAD BALANCING =============== 52091.1 LDB: =============== DONE WITH MIGRATION ================ 52091.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52091.5 LDB: Largest compute 2889 load 0.042316 is 14.1% of average load 0.299118 LDB: Average compute 0.010286 is 3.4% of average load 0.299118 LDB: TIME 52091.5 LOAD: AVG 0.299118 MAX 0.325409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52091.5 LOAD: AVG 0.299118 MAX 0.325409 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52091.5 LOAD: AVG 0.299118 MAX 0.315495 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52091.5 LDB: =============== DONE WITH MIGRATION ================ 52091.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47096500 -583.578 431.988 231.883 431.988 -649.445 -211.594 231.883 -211.594 -525.958 GPRESSURE: 47096500 -427.382 417.654 95.8606 350.876 -588.941 -423.07 128.562 -168.108 -684.176 PRESSAVG: 47096500 95.033 38.1944 53.677 38.1944 -84.3002 -13.578 53.677 -13.578 -7.79429 GPRESSAVG: 47096500 96.8243 36.7206 52.3208 36.7356 -85.6968 -14.0276 52.5659 -13.0218 -5.72679 TIMING: 47096500 CPU: 52090.6, 0.00850522/step Wall: 52090.6, 0.00850523/step, 6.8597 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47096500 1889.6944 10306.4930 6829.9076 88.1994 -67839.5243 -732.8421 0.0000 0.0000 21872.8707 -27585.2012 309.0966 -49458.0719 -27409.5327 308.6168 -586.3270 -566.8330 310354.6736 0.9795 1.8003 PRESSURE: 47097000 -288.725 -252.685 -60.5911 -252.685 -294.691 392.357 -60.5911 392.357 210.996 GPRESSURE: 47097000 -151.237 -254.196 -96.0291 -135.916 -220.372 275.443 -27.5563 260.93 88.6072 PRESSAVG: 47097000 -3.66046 27.735 -10.628 27.735 45.6956 30.3381 -10.628 30.3381 5.6052 GPRESSAVG: 47097000 -2.14047 28.4375 -9.83833 25.2939 45.8856 32.9992 -11.1851 29.0526 6.55464 TIMING: 47097000 CPU: 52094.8, 0.00841476/step Wall: 52094.8, 0.00841476/step, 6.78557 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47097000 1854.8795 10362.6630 6805.4150 87.3653 -67767.3058 -659.8927 0.0000 0.0000 21780.0129 -27536.8628 307.7844 -49316.8757 -27365.0218 309.3441 -124.1399 -94.3339 311540.3362 15.8801 16.7666 PRESSURE: 47097500 248.694 -90.2614 -224.941 -90.2614 426.737 407.401 -224.941 407.401 1282.93 GPRESSURE: 47097500 245.595 -314.038 -104.025 128.836 600.708 317.191 -147.874 355.745 1242.45 PRESSAVG: 47097500 -0.95124 33.2266 -84.4413 33.2266 -38.351 2.11277 -84.4413 2.11277 -6.54384 GPRESSAVG: 47097500 -2.03259 32.23 -84.4929 34.6751 -37.7521 0.314784 -84.2601 3.57879 -6.06967 TIMING: 47097500 CPU: 52099, 0.00838465/step Wall: 52099, 0.00838465/step, 6.76012 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47097500 1812.5980 10348.8611 6823.2202 71.3563 -68159.6936 -404.4445 0.0000 0.0000 21966.3561 -27541.7463 310.4177 -49508.1024 -27357.5362 308.8196 652.7870 696.2499 310362.1522 -15.2820 -15.2848 LDB: ============= START OF LOAD BALANCING ============== 52104.6 LDB: ============== END OF LOAD BALANCING =============== 52104.6 LDB: =============== DONE WITH MIGRATION ================ 52104.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52104.9 LDB: Largest compute 952 load 0.044114 is 14.8% of average load 0.298425 LDB: Average compute 0.010213 is 3.4% of average load 0.298425 LDB: TIME 52104.9 LOAD: AVG 0.298425 MAX 0.324587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52104.9 LOAD: AVG 0.298425 MAX 0.324587 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52104.9 LOAD: AVG 0.298425 MAX 0.314596 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52104.9 LDB: =============== DONE WITH MIGRATION ================ 52104.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47098000 -931.547 107.655 132.882 107.655 -101.683 -22.9067 132.882 -22.9067 -582.507 GPRESSURE: 47098000 -877.39 50.4203 112.977 41.9298 -190.986 114.349 50.8449 -276.501 -536.466 PRESSAVG: 47098000 -37.1409 95.4788 -61.4766 95.4788 9.36937 62.678 -61.4766 62.678 14.0042 GPRESSAVG: 47098000 -35.0426 94.6059 -64.4794 96.6022 9.45964 66.481 -60.2582 60.4723 12.3108 TIMING: 47098000 CPU: 52103.2, 0.00841395/step Wall: 52103.2, 0.00841395/step, 6.78258 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47098000 1891.3587 10277.6730 6808.2833 90.1694 -67491.1649 -896.7976 0.0000 0.0000 21721.1794 -27599.2989 306.9530 -49320.4783 -27427.7555 309.8660 -538.5794 -534.9471 312114.0633 -4.5891 -4.4241 PRESSURE: 47098500 -440.893 247.27 93.5428 247.27 -400.571 -391.913 93.5428 -391.913 147.545 GPRESSURE: 47098500 -301.555 100.643 38.3355 57.9371 -370.489 -296.689 119.553 -471.643 44.3545 PRESSAVG: 47098500 14.3967 67.1989 87.3949 67.1989 45.9801 -23.5379 87.3949 -23.5379 -1.25433 GPRESSAVG: 47098500 14.1206 65.2933 87.6314 66.5688 45.0033 -21.877 86.1294 -21.3678 -1.04972 TIMING: 47098500 CPU: 52107.4, 0.00841563/step Wall: 52107.4, 0.00841563/step, 6.78276 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47098500 1889.4535 10294.7325 6848.0170 83.1844 -67926.3094 -558.6988 0.0000 0.0000 22231.5164 -27138.1044 314.1648 -49369.6208 -26961.4218 310.2346 -231.3063 -209.2299 310937.4318 19.7075 19.3581 PRESSURE: 47099000 -110.334 146.443 -177.191 146.443 -179.985 431.739 -177.191 431.739 -82.1742 GPRESSURE: 47099000 10.2685 83.9764 -255.149 55.5132 -238.422 323.036 -168.397 334.304 -81.2059 PRESSAVG: 47099000 92.5716 6.88087 36.4758 6.88087 -41.5382 -28.0985 36.4758 -28.0985 15.0674 GPRESSAVG: 47099000 92.9541 8.30877 37.4686 7.3334 -39.6679 -27.8031 37.4757 -28.8035 15.4159 TIMING: 47099000 CPU: 52111.6, 0.00843286/step Wall: 52111.6, 0.00843286/step, 6.79548 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47099000 1942.3322 10317.8038 6816.3334 81.8107 -67534.2471 -760.1732 0.0000 0.0000 21973.3211 -27162.8191 310.5161 -49136.1402 -26992.7066 311.1774 -124.1642 -103.1197 311229.6746 22.0336 22.9007 PRESSURE: 47099500 -12.271 285.068 80.3122 285.068 -12.5281 -278.193 80.3122 -278.193 -32.3313 GPRESSURE: 47099500 41.0833 319.405 219.444 99.1601 29.1022 -313.7 -115.436 -294.758 -48.8986 PRESSAVG: 47099500 -13.1041 -28.4624 109.512 -28.4624 -7.14259 -36.8879 109.512 -36.8879 -16.4333 GPRESSAVG: 47099500 -11.7666 -28.9003 109.043 -29.9477 -8.63586 -38.6046 107.871 -35.1031 -16.5258 TIMING: 47099500 CPU: 52115.9, 0.00843504/step Wall: 52115.9, 0.00843504/step, 6.79607 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47099500 1899.4050 10372.6917 6843.5305 79.8193 -67644.2979 -567.9464 0.0000 0.0000 21852.7693 -27164.0286 308.8125 -49016.7978 -26990.1801 310.9219 -19.0434 7.0956 311267.2318 -12.2267 -12.3094 LDB: ============= START OF LOAD BALANCING ============== 52118.1 LDB: ============== END OF LOAD BALANCING =============== 52118.1 LDB: =============== DONE WITH MIGRATION ================ 52118.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52118.4 LDB: Largest compute 952 load 0.040884 is 13.7% of average load 0.298139 LDB: Average compute 0.010227 is 3.4% of average load 0.298139 LDB: TIME 52118.4 LOAD: AVG 0.298139 MAX 0.322345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52118.4 LOAD: AVG 0.298139 MAX 0.322345 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52118.4 LOAD: AVG 0.298139 MAX 0.314306 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52118.4 LDB: =============== DONE WITH MIGRATION ================ 52118.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47100000 46.494 392.128 94.0353 392.128 35.8792 43.6547 94.0353 43.6547 -327.007 GPRESSURE: 47100000 28.0533 206.509 167.229 356.96 -9.07457 7.42578 231.291 119.689 -275.501 PRESSAVG: 47100000 -52.0392 6.60754 25.3654 6.60754 17.0641 -11.1281 25.3654 -11.1281 8.80403 GPRESSAVG: 47100000 -51.3359 6.15736 24.5143 5.59963 15.5705 -11.6851 27.1213 -10.3269 7.67543 TIMING: 47100000 CPU: 52120.1, 0.00844659/step Wall: 52120.1, 0.00844659/step, 6.8042 hours remaining, 3852.199219 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: 47100000 1824.6625 10403.3171 6816.5320 68.5144 -67845.1661 -494.8939 0.0000 0.0000 21913.1919 -27313.8423 309.6664 -49227.0342 -27139.1667 309.6158 -81.5445 -85.5075 312659.3685 -8.7237 -9.3633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47100000 WRITING COORDINATES TO DCD FILE AT STEP 47100000 WRITING COORDINATES TO RESTART FILE AT STEP 47100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100500 -798.339 106.23 -527.548 106.23 -248.915 -243.018 -527.548 -243.018 69.6722 GPRESSURE: 47100500 -799.342 132.776 -476.819 -83.9907 -168.08 -163.448 -339.837 -184.228 25.4186 PRESSAVG: 47100500 -4.66012 -3.44926 -30.1756 -3.44926 32.3318 11.2847 -30.1756 11.2847 4.82708 GPRESSAVG: 47100500 -7.05943 -5.71211 -28.9442 -6.77754 32.0926 10.1373 -30.3545 11.6382 4.55862 TIMING: 47100500 CPU: 52124.3, 0.00848013/step Wall: 52124.3, 0.00848013/step, 6.83004 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47100500 1899.9279 10414.0423 6871.0912 89.9933 -67820.8050 -415.8307 0.0000 0.0000 21819.7867 -27141.7942 308.3464 -48961.5809 -26972.9013 310.8119 -325.8605 -314.0011 312542.1774 10.8329 9.8639 PRESSURE: 47101000 -31.7147 149.579 -247.825 149.579 348.814 -74.0677 -247.825 -74.0677 283.483 GPRESSURE: 47101000 -18.8031 14.4602 -125.498 330.347 410.072 -31.9306 -92.822 97.78 171.551 PRESSAVG: 47101000 -29.1593 79.9852 -0.142777 79.9852 -50.5746 -28.7186 -0.142777 -28.7186 -50.0248 GPRESSAVG: 47101000 -31.4005 78.1153 0.33102 80.3269 -48.1289 -29.7991 -0.587332 -27.1725 -48.2371 TIMING: 47101000 CPU: 52128.5, 0.00844406/step Wall: 52128.5, 0.00844406/step, 6.79981 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47101000 1804.9779 10369.9133 6906.7771 88.0044 -67930.2087 -472.0435 0.0000 0.0000 21928.7691 -27303.8104 309.8865 -49232.5795 -27129.2841 309.8943 200.1941 187.6064 312234.1266 -43.2529 -42.5888 LDB: ============= START OF LOAD BALANCING ============== 52131.6 LDB: ============== END OF LOAD BALANCING =============== 52131.6 LDB: =============== DONE WITH MIGRATION ================ 52131.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52132 LDB: Largest compute 952 load 0.042609 is 14.4% of average load 0.296180 LDB: Average compute 0.010193 is 3.4% of average load 0.296180 LDB: TIME 52132 LOAD: AVG 0.29618 MAX 0.316578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52132 LOAD: AVG 0.29618 MAX 0.316578 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52132 LOAD: AVG 0.29618 MAX 0.312268 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52132 LDB: =============== DONE WITH MIGRATION ================ 52132 Info: useSync: 1 useProxySync: 0 PRESSURE: 47101500 -403.83 187.332 393.679 187.332 -49.3901 -179.373 393.679 -179.373 -635.511 GPRESSURE: 47101500 -366.544 138.032 279.712 -57.4248 -171.645 -198.035 309.851 -138.906 -470.128 PRESSAVG: 47101500 12.7134 47.8796 76.6382 47.8796 -3.09685 -39.9369 76.6382 -39.9369 21.3547 GPRESSAVG: 47101500 14.3485 48.0606 75.2276 47.0775 -4.23644 -39.5337 78.3383 -42.9376 21.1522 TIMING: 47101500 CPU: 52132.8, 0.0085/step Wall: 52132.8, 0.0085/step, 6.84368 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47101500 1872.0068 10355.8683 6849.6410 86.9504 -67831.5979 -573.9256 0.0000 0.0000 21801.9186 -27439.1382 308.0939 -49241.0568 -27271.9975 308.9942 -362.9104 -336.1058 313117.6959 10.3238 10.4214 PRESSURE: 47102000 616.219 2.26997 -215.325 2.26997 86.8075 -26.9578 -215.325 -26.9578 -476.216 GPRESSURE: 47102000 458.099 -131.769 -266.66 135.582 209.347 -49.5518 -358.97 48.3974 -315.776 PRESSAVG: 47102000 -36.2758 20.2054 41.4781 20.2054 6.50032 -53.9878 41.4781 -53.9878 -21.8003 GPRESSAVG: 47102000 -37.38 21.2558 40.9003 18.2872 6.40136 -52.1891 39.2044 -54.4897 -20.5364 TIMING: 47102000 CPU: 52137, 0.00845636/step Wall: 52137, 0.00845635/step, 6.80737 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47102000 1856.0168 10342.6915 6908.6170 80.0223 -67807.8726 -524.3142 0.0000 0.0000 21841.3305 -27303.5086 308.6509 -49144.8391 -27134.8654 308.6542 75.6034 117.2233 310725.9372 -17.1919 -17.1717 PRESSURE: 47102500 -126.309 540.627 -172.495 540.627 71.8312 -317.523 -172.495 -317.523 -382.778 GPRESSURE: 47102500 -159.517 409.78 -101.369 431.193 115.873 -337.17 -99.7295 -200.217 -290.763 PRESSAVG: 47102500 11.1506 17.5819 12.7958 17.5819 60.3691 -35.554 12.7958 -35.554 16.0908 GPRESSAVG: 47102500 11.3865 19.1179 12.7814 17.1394 60.352 -38.2557 12.2788 -38.2067 14.0029 TIMING: 47102500 CPU: 52141.3, 0.00851068/step Wall: 52141.3, 0.00851069/step, 6.84992 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47102500 1891.4220 10338.1576 6856.2997 91.7758 -68108.3090 -567.0580 0.0000 0.0000 22052.3386 -27445.3733 311.6327 -49497.7118 -27275.6293 309.9719 -145.7519 -111.4689 309992.6804 29.2035 28.5805 LDB: ============= START OF LOAD BALANCING ============== 52145.2 LDB: ============== END OF LOAD BALANCING =============== 52145.2 LDB: =============== DONE WITH MIGRATION ================ 52145.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52145.5 LDB: Largest compute 754 load 0.041619 is 14.0% of average load 0.297207 LDB: Average compute 0.010227 is 3.4% of average load 0.297207 LDB: TIME 52145.5 LOAD: AVG 0.297207 MAX 0.321943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52145.5 LOAD: AVG 0.297207 MAX 0.321943 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52145.5 LOAD: AVG 0.297207 MAX 0.313252 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52145.6 LDB: =============== DONE WITH MIGRATION ================ 52145.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47103000 -107.298 -177.584 -195.48 -177.584 -195.965 298.602 -195.48 298.602 114.92 GPRESSURE: 47103000 -121.193 39.1315 -88.7749 -73.0875 -195.382 298.627 -94.275 193.136 163.036 PRESSAVG: 47103000 43.3388 -5.71928 19.0639 -5.71928 14.6847 -55.6842 19.0639 -55.6842 2.45291 GPRESSAVG: 47103000 42.016 -4.51161 20.2758 -3.14025 14.926 -55.1881 18.9811 -52.9054 2.37888 TIMING: 47103000 CPU: 52145.5, 0.0085218/step Wall: 52145.5, 0.0085218/step, 6.85768 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47103000 1876.4760 10129.2690 6802.1842 71.5319 -67745.5879 -677.7016 0.0000 0.0000 21809.6679 -27734.1605 308.2034 -49543.8284 -27552.4622 308.4313 -62.7808 -51.1800 310759.6858 20.1588 19.7736 PRESSURE: 47103500 533.925 -19.0068 28.7683 -19.0068 9.17856 13.9939 28.7683 13.9939 -185.034 GPRESSURE: 47103500 558.332 -96.5249 -139.124 129.42 19.4915 -57.3012 35.5997 -34.6805 -204.303 PRESSAVG: 47103500 -2.23 -2.3855 9.40132 -2.3855 -23.9705 -16.3311 9.40132 -16.3311 -25.2339 GPRESSAVG: 47103500 -0.191012 -1.56483 9.51233 -0.573468 -23.7459 -16.2597 7.27617 -16.2831 -25.2067 TIMING: 47103500 CPU: 52149.8, 0.00851181/step Wall: 52149.8, 0.00851181/step, 6.84846 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47103500 1865.9487 10354.7375 6808.1683 73.8639 -68130.6210 -409.7131 0.0000 0.0000 21973.9899 -27463.6258 310.5255 -49437.6157 -27283.2483 308.8085 119.3566 124.5070 312496.6471 -17.1448 -16.3812 PRESSURE: 47104000 -170.666 23.0017 -227.789 23.0017 -97.1326 -136.895 -227.789 -136.895 547.269 GPRESSURE: 47104000 -75.2976 -60.0856 -186.828 73.3336 -110.498 27.1333 -143.443 -48.9356 508.904 PRESSAVG: 47104000 45.513 -42.8263 26.4894 -42.8263 -101.52 -39.0695 26.4894 -39.0695 15.2185 GPRESSAVG: 47104000 46.7657 -43.0619 25.8862 -42.3374 -99.6037 -36.9439 29.0286 -39.5638 14.6907 TIMING: 47104000 CPU: 52154, 0.00847507/step Wall: 52154, 0.00847507/step, 6.81772 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47104000 1882.5198 10257.3888 6835.0734 92.3580 -67603.4799 -664.4374 0.0000 0.0000 21832.1323 -27368.4450 308.5209 -49200.5773 -27186.6148 309.5629 93.1566 107.7030 311702.4919 -13.5961 -12.7158 LDB: ============= START OF LOAD BALANCING ============== 52158.8 LDB: ============== END OF LOAD BALANCING =============== 52158.8 LDB: =============== DONE WITH MIGRATION ================ 52158.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52159.2 LDB: Largest compute 952 load 0.041698 is 14.1% of average load 0.296536 LDB: Average compute 0.010220 is 3.4% of average load 0.296536 LDB: TIME 52159.2 LOAD: AVG 0.296536 MAX 0.3238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52159.2 LOAD: AVG 0.296536 MAX 0.3238 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52159.2 LOAD: AVG 0.296536 MAX 0.312597 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52159.2 LDB: =============== DONE WITH MIGRATION ================ 52159.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47104500 22.2265 -19.2686 25.9364 -19.2686 91.2126 42.4241 25.9364 42.4241 -195.874 GPRESSURE: 47104500 76.472 -43.5172 88.8635 -128.012 128.323 5.42695 -87.6673 252.329 -211.057 PRESSAVG: 47104500 73.581 -21.4925 5.75293 -21.4925 -69.9345 -50.9285 5.75293 -50.9285 14.9779 GPRESSAVG: 47104500 72.181 -21.1391 4.75975 -21.5569 -70.7426 -49.3621 6.59473 -50.6228 14.6343 TIMING: 47104500 CPU: 52158.3, 0.00853337/step Wall: 52158.3, 0.00853337/step, 6.86343 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47104500 1879.4568 10306.9552 6881.3134 81.4723 -67908.1898 -709.9529 0.0000 0.0000 21897.7637 -27571.1812 309.4484 -49468.9449 -27401.8140 309.6426 -27.4784 -2.0876 311981.2660 6.2081 5.3576 WRITING COORDINATES TO DCD FILE AT STEP 47105000 WRITING COORDINATES TO RESTART FILE AT STEP 47105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47105000 556.911 -197.678 -114.426 -197.678 125.809 -438.652 -114.426 -438.652 484.684 GPRESSURE: 47105000 529.359 -167.162 -174.112 133.891 211.955 -514.54 -27.5964 -424.605 435.584 PRESSAVG: 47105000 106.921 -9.7849 23.398 -9.7849 -150.365 -21.6989 23.398 -21.6989 -17.4146 GPRESSAVG: 47105000 107.015 -8.28099 23.199 -9.90997 -150.677 -22.834 23.607 -22.4784 -16.5626 TIMING: 47105000 CPU: 52162.5, 0.00835718/step Wall: 52162.5, 0.00835718/step, 6.72057 hours remaining, 3852.199219 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: 47105000 1819.6246 10121.4102 6820.1832 77.4049 -68048.1306 -419.5985 0.0000 0.0000 22185.8815 -27443.2248 313.5199 -49629.1062 -27272.6673 307.7875 389.1346 392.2992 311297.9008 -20.2864 -20.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47105000 PRESSURE: 47105500 -178.537 96.4758 530.994 96.4758 -294.155 -232.605 530.994 -232.605 -575.425 GPRESSURE: 47105500 -124.448 -67.1618 506.549 164.991 -333.723 -258.748 273.604 -137.295 -572.618 PRESSAVG: 47105500 56.9926 -78.9593 -3.96482 -78.9593 -85.9739 4.36886 -3.96482 4.36886 -0.154969 GPRESSAVG: 47105500 58.0363 -80.0812 -4.63881 -77.1284 -86.6191 4.33083 -7.43885 4.70431 -1.00113 TIMING: 47105500 CPU: 52166.6, 0.00835806/step Wall: 52166.6, 0.00835806/step, 6.72011 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47105500 1885.0347 10393.6205 6855.7390 82.5583 -67647.5155 -693.0218 0.0000 0.0000 21849.1616 -27274.4233 308.7615 -49123.5849 -27100.6575 308.9447 -349.3720 -343.5965 312473.6365 -9.7121 -9.8613 LDB: ============= START OF LOAD BALANCING ============== 52172.2 LDB: ============== END OF LOAD BALANCING =============== 52172.2 LDB: =============== DONE WITH MIGRATION ================ 52172.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52172.6 LDB: Largest compute 754 load 0.043897 is 14.8% of average load 0.296591 LDB: Average compute 0.010175 is 3.4% of average load 0.296591 LDB: TIME 52172.6 LOAD: AVG 0.296591 MAX 0.321521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52172.6 LOAD: AVG 0.296591 MAX 0.321521 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52172.6 LOAD: AVG 0.296591 MAX 0.312514 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52172.6 LDB: =============== DONE WITH MIGRATION ================ 52172.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47106000 85.9592 -106.565 7.87129 -106.565 -356.931 -23.9239 7.87129 -23.9239 187.382 GPRESSURE: 47106000 98.7721 25.108 5.00941 -195.716 -353.409 -1.88224 332.587 -354.766 231.296 PRESSAVG: 47106000 46.8886 -80.1732 7.77997 -80.1732 -59.5215 -83.3239 7.77997 -83.3239 -12.0644 GPRESSAVG: 47106000 47.8124 -80.2501 8.44302 -78.8648 -57.2664 -84.9682 8.35941 -85.7216 -12.6642 TIMING: 47106000 CPU: 52170.9, 0.00844708/step Wall: 52170.9, 0.00844708/step, 6.79051 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47106000 1802.2884 10162.9581 6801.4882 74.6950 -67440.1089 -699.6844 0.0000 0.0000 21908.6923 -27389.6713 309.6028 -49298.3636 -27221.7924 308.6942 -27.8634 -7.7803 312945.8259 -8.2324 -7.3727 PRESSURE: 47106500 420.876 96.775 -283.11 96.775 -341.797 150.267 -283.11 150.267 118.348 GPRESSURE: 47106500 357.919 206.695 -241.052 -12.0785 -176.288 99.4722 -247.169 141.669 109.28 PRESSAVG: 47106500 -17.9298 -49.4972 -26.4186 -49.4972 9.48687 -84.3803 -26.4186 -84.3803 -19.3984 GPRESSAVG: 47106500 -19.58 -50.6668 -28.2356 -52.5772 10.0733 -85.1424 -25.7633 -86.8013 -20.5205 TIMING: 47106500 CPU: 52175.1, 0.00847149/step Wall: 52175.1, 0.00847149/step, 6.80896 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47106500 1849.7071 10468.7397 6816.8373 79.4324 -67479.0343 -684.1382 0.0000 0.0000 21998.4759 -26949.9802 310.8716 -48948.4561 -26783.6778 310.0723 65.8092 96.9704 311991.2037 -9.2805 -10.0091 PRESSURE: 47107000 79.1397 159.819 309.924 159.819 410.447 -236.384 309.924 -236.384 -154.116 GPRESSURE: 47107000 16.7004 154.578 220.247 65.9177 277.998 -19.9047 107.686 -200.55 74.8384 PRESSAVG: 47107000 120.667 -0.305709 -0.635931 -0.305709 -96.133 -85.8019 -0.635931 -85.8019 -8.39841 GPRESSAVG: 47107000 118.975 2.83312 -0.0582615 -0.224353 -97.4879 -83.7928 -0.580457 -84.447 -8.30213 TIMING: 47107000 CPU: 52179.3, 0.00837548/step Wall: 52179.3, 0.00837548/step, 6.73063 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47107000 1838.0459 10434.2684 6839.8338 77.6990 -67703.8210 -719.7920 0.0000 0.0000 21853.6565 -27380.1095 308.8251 -49233.7660 -27201.2403 310.3505 111.8236 123.1789 310587.6877 5.3786 4.3949 PRESSURE: 47107500 -193.999 -305.116 -160.269 -305.116 79.2036 -188.422 -160.269 -188.422 353.445 GPRESSURE: 47107500 -87.4556 -300.477 -349.262 -385.18 -42.5711 -117.255 32.8742 -85.3553 432.639 PRESSAVG: 47107500 46.9306 70.3939 7.4536 70.3939 -21.3405 5.34624 7.4536 5.34624 7.17727 GPRESSAVG: 47107500 47.0762 69.6357 7.87883 71.9998 -21.487 5.48326 7.25914 6.25323 7.92597 TIMING: 47107500 CPU: 52183.5, 0.00842368/step Wall: 52183.5, 0.00842368/step, 6.76819 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47107500 1875.6619 10369.4939 6876.5599 81.3606 -67812.9118 -553.3975 0.0000 0.0000 21845.6850 -27317.5480 308.7124 -49163.2330 -27136.7070 309.9573 79.5500 100.8708 311316.2658 10.9225 11.1717 LDB: ============= START OF LOAD BALANCING ============== 52185.7 LDB: ============== END OF LOAD BALANCING =============== 52185.7 LDB: =============== DONE WITH MIGRATION ================ 52185.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52186.1 LDB: Largest compute 754 load 0.040804 is 13.7% of average load 0.298042 LDB: Average compute 0.010221 is 3.4% of average load 0.298042 LDB: TIME 52186.1 LOAD: AVG 0.298042 MAX 0.319878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52186.1 LOAD: AVG 0.298042 MAX 0.319878 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52186.1 LOAD: AVG 0.298042 MAX 0.314295 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52186.1 LDB: =============== DONE WITH MIGRATION ================ 52186.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47108000 186.198 66.9447 106.191 66.9447 -239.322 7.17043 106.191 7.17043 -311.365 GPRESSURE: 47108000 96.799 169.847 221.521 152.943 -308.153 122.751 -29.1771 62.2708 -138.602 PRESSAVG: 47108000 59.308 -64.707 -2.94913 -64.707 -36.1025 -7.33863 -2.94913 -7.33863 -1.28872 GPRESSAVG: 47108000 58.9357 -65.0226 -2.9723 -66.5973 -33.8163 -6.88542 -4.78689 -6.38102 -0.975752 TIMING: 47108000 CPU: 52187.7, 0.00842688/step Wall: 52187.7, 0.00842688/step, 6.76959 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47108000 1899.1048 10248.6361 6934.2086 86.1415 -67623.2543 -605.7382 0.0000 0.0000 21943.0753 -27117.8262 310.0887 -49060.9015 -26946.1185 309.6463 -121.4966 -116.6523 311946.2364 7.3056 8.0479 PRESSURE: 47108500 -386.965 167.571 181.925 167.571 424.45 25.4292 181.925 25.4292 213.426 GPRESSURE: 47108500 -176.172 170.6 196.779 163.962 381.61 -45.7494 175.651 68.2993 64.3905 PRESSAVG: 47108500 82.9838 -111.319 48.1981 -111.319 -54.1332 -82.9519 48.1981 -82.9519 -12.1744 GPRESSAVG: 47108500 84.5474 -111.268 49.8597 -111.124 -56.3703 -83.769 50.56 -83.1525 -12.8641 TIMING: 47108500 CPU: 52191.9, 0.00838645/step Wall: 52191.9, 0.00838645/step, 6.73595 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47108500 1873.3880 10330.2938 6822.1910 92.7095 -67682.1097 -589.6324 0.0000 0.0000 21970.7003 -27182.4595 310.4791 -49153.1598 -27008.5870 309.6535 83.6371 89.9428 311190.1390 5.5587 5.1043 PRESSURE: 47109000 389.291 -128.752 233.237 -128.752 20.9836 -6.66874 233.237 -6.66874 -265.477 GPRESSURE: 47109000 485.301 -86.4951 141.607 -262.366 -21.2386 -109.534 162.247 -31.6085 -267.556 PRESSAVG: 47109000 6.37364 -70.4213 38.5645 -70.4213 -58.1757 -42.9066 38.5645 -42.9066 14.6047 GPRESSAVG: 47109000 6.98426 -67.7988 40.2302 -71.3443 -58.8679 -43.7107 36.1995 -41.3995 14.1207 TIMING: 47109000 CPU: 52196.1, 0.0083851/step Wall: 52196.1, 0.0083851/step, 6.7337 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47109000 1856.5519 10368.3716 6880.5054 88.8937 -67713.5827 -568.8297 0.0000 0.0000 21949.2754 -27138.8143 310.1763 -49088.0897 -26971.3442 309.6992 48.2657 65.5022 311183.4623 -12.3991 -12.5877 LDB: ============= START OF LOAD BALANCING ============== 52199.2 LDB: ============== END OF LOAD BALANCING =============== 52199.2 LDB: =============== DONE WITH MIGRATION ================ 52199.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52199.5 LDB: Largest compute 754 load 0.040432 is 13.6% of average load 0.296676 LDB: Average compute 0.010203 is 3.4% of average load 0.296676 LDB: TIME 52199.5 LOAD: AVG 0.296676 MAX 0.325246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52199.5 LOAD: AVG 0.296676 MAX 0.325246 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52199.5 LOAD: AVG 0.296676 MAX 0.312818 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52199.5 LDB: =============== DONE WITH MIGRATION ================ 52199.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47109500 63.8685 85.5661 263.24 85.5661 138.479 -99.6738 263.24 -99.6738 -280.011 GPRESSURE: 47109500 -97.7397 53.7378 210.798 258.607 305.093 -201.746 142.528 146.377 -270.973 PRESSAVG: 47109500 -3.18133 -4.01553 5.46369 -4.01553 -43.1746 -1.0299 5.46369 -1.0299 -12.7587 GPRESSAVG: 47109500 -4.39367 -4.58515 7.33323 -5.33892 -42.6719 -3.62608 5.7336 0.186354 -12.3446 TIMING: 47109500 CPU: 52200.3, 0.00837806/step Wall: 52200.3, 0.00837807/step, 6.72689 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47109500 1868.8314 10311.3907 6854.1274 83.5181 -67553.0221 -593.5968 0.0000 0.0000 21948.6880 -27080.0632 310.1680 -49028.7513 -26898.3556 310.1406 -25.8879 -21.2066 311222.4893 -19.7049 -19.8034 WRITING COORDINATES TO DCD FILE AT STEP 47110000 WRITING COORDINATES TO RESTART FILE AT STEP 47110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47110000 375.111 230.842 110.737 230.842 -117.783 -405.148 110.737 -405.148 320.585 GPRESSURE: 47110000 358.861 274.548 -86.5767 259.772 -77.3445 -462.596 293.416 -416.156 289.884 PRESSAVG: 47110000 51.1203 -89.4912 1.08062 -89.4912 -30.8185 -25.0449 1.08062 -25.0449 25.2255 GPRESSAVG: 47110000 49.8785 -89.3416 -1.30144 -89.518 -29.694 -26.3206 1.02948 -25.5785 26.2064 TIMING: 47110000 CPU: 52204.5, 0.00842102/step Wall: 52204.5, 0.00842102/step, 6.76021 hours remaining, 3852.199219 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: 47110000 1865.2760 10460.7328 6862.4228 92.1119 -67707.3844 -617.8930 0.0000 0.0000 22061.1956 -26983.5383 311.7579 -49044.7339 -26818.9248 310.9043 192.6375 190.4669 311050.4560 15.1758 15.4636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47110000 PRESSURE: 47110500 238.604 -20.5002 -28.738 -20.5002 -178.929 298.299 -28.738 298.299 302.213 GPRESSURE: 47110500 222.851 -239.834 -162.463 26.3398 -222.124 180.367 -13.4778 122.248 406.77 PRESSAVG: 47110500 -14.4581 11.1575 15.8448 11.1575 -7.27129 -0.494733 15.8448 -0.494733 12.681 GPRESSAVG: 47110500 -15.6694 11.2179 15.4033 11.9022 -7.39025 -0.759854 15.6773 -1.42994 12.7191 TIMING: 47110500 CPU: 52208.7, 0.00839237/step Wall: 52208.7, 0.00839237/step, 6.73604 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47110500 1830.7401 10225.4747 6859.5952 86.0415 -67715.7285 -489.7624 0.0000 0.0000 21974.5505 -27229.0889 310.5335 -49203.6394 -27066.3543 310.6019 120.6293 135.8325 311709.8274 -3.0161 -3.4468 LDB: ============= START OF LOAD BALANCING ============== 52212.6 LDB: ============== END OF LOAD BALANCING =============== 52212.6 LDB: =============== DONE WITH MIGRATION ================ 52212.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52213 LDB: Largest compute 754 load 0.040745 is 13.7% of average load 0.298116 LDB: Average compute 0.010248 is 3.4% of average load 0.298116 LDB: TIME 52213 LOAD: AVG 0.298116 MAX 0.320668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52213 LOAD: AVG 0.298116 MAX 0.320668 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52213 LOAD: AVG 0.298116 MAX 0.314193 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52213 LDB: =============== DONE WITH MIGRATION ================ 52213 Info: useSync: 1 useProxySync: 0 PRESSURE: 47111000 188.842 208.021 -53.6689 208.021 -112.254 232.547 -53.6689 232.547 -194.887 GPRESSURE: 47111000 203.694 -170.063 -55.3779 189.514 -243.753 127.63 -26.1088 155.65 -57.3221 PRESSAVG: 47111000 11.8309 9.41914 55.5996 9.41914 36.5066 -26.2223 55.5996 -26.2223 29.5687 GPRESSAVG: 47111000 11.4139 9.37383 57.6371 8.45819 36.5804 -26.0467 55.6551 -26.4162 29.8099 TIMING: 47111000 CPU: 52212.9, 0.00847658/step Wall: 52212.9, 0.00847659/step, 6.80246 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47111000 1844.4182 10291.4029 6850.1340 84.3871 -67736.3199 -535.6587 0.0000 0.0000 21847.9050 -27353.7315 308.7438 -49201.6365 -27177.2553 310.7593 -39.4330 -32.4605 312665.1736 25.9687 25.9347 PRESSURE: 47111500 -2.03942 -350.637 317.688 -350.637 370.693 -522.864 317.688 -522.864 -205.879 GPRESSURE: 47111500 169.696 -170.997 304.407 -441.926 215.038 -337.065 97.1029 -579.495 -152.046 PRESSAVG: 47111500 33.8241 31.2085 47.928 31.2085 53.364 -39.7905 47.928 -39.7905 -5.75646 GPRESSAVG: 47111500 35.1799 31.5816 47.106 32.4927 53.4517 -39.4757 49.41 -39.2832 -4.72385 TIMING: 47111500 CPU: 52217.1, 0.00832342/step Wall: 52217.1, 0.00832342/step, 6.67839 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47111500 1857.9740 10376.5864 6857.4253 74.8658 -67709.1264 -670.7244 0.0000 0.0000 21986.6759 -27226.3234 310.7048 -49212.9993 -27053.9961 310.5486 54.2584 77.5629 312301.0353 27.1439 27.9693 PRESSURE: 47112000 102.48 -4.31256 419.832 -4.31256 701.609 -63.1346 419.832 -63.1346 206.955 GPRESSURE: 47112000 81.8654 26.5031 390.78 165.033 571.516 -6.93769 595.984 44.0224 420.223 PRESSAVG: 47112000 66.3152 27.4809 47.987 27.4809 -6.02027 -16.2254 47.987 -16.2254 -22.8219 GPRESSAVG: 47112000 67.4561 27.2526 50.6181 27.452 -5.64169 -18.015 47.8396 -11.7924 -21.5951 TIMING: 47112000 CPU: 52221.3, 0.00842619/step Wall: 52221.3, 0.00842619/step, 6.75968 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47112000 1826.6371 10416.8223 6883.2681 80.5203 -67611.2560 -699.8860 0.0000 0.0000 22007.3524 -27096.5417 310.9970 -49103.8941 -26934.0218 311.4261 337.0148 357.8681 311368.0551 12.4910 13.4064 LDB: ============= START OF LOAD BALANCING ============== 52226.1 LDB: ============== END OF LOAD BALANCING =============== 52226.1 LDB: =============== DONE WITH MIGRATION ================ 52226.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52226.4 LDB: Largest compute 754 load 0.039478 is 13.3% of average load 0.297422 LDB: Average compute 0.010200 is 3.4% of average load 0.297422 LDB: TIME 52226.4 LOAD: AVG 0.297422 MAX 0.322084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52226.4 LOAD: AVG 0.297422 MAX 0.322084 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52226.4 LOAD: AVG 0.297422 MAX 0.31334 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52226.4 LDB: =============== DONE WITH MIGRATION ================ 52226.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47112500 337.24 82.0765 155.397 82.0765 105.864 -29.765 155.397 -29.765 -321.655 GPRESSURE: 47112500 264.538 75.3899 195.621 179.112 17.1117 -21.9987 105.124 -19.2686 -147.633 PRESSAVG: 47112500 60.6659 -27.2471 71.4319 -27.2471 -46.0399 -43.1427 71.4319 -43.1427 20.9355 GPRESSAVG: 47112500 59.65 -29.1605 71.1765 -27.2337 -47.0217 -43.6598 73.228 -44.2708 20.2421 TIMING: 47112500 CPU: 52225.5, 0.008426/step Wall: 52225.5, 0.008426/step, 6.75835 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47112500 1787.7269 10424.6721 6913.8909 68.5445 -67768.5335 -547.2443 0.0000 0.0000 21909.2522 -27211.6912 309.6107 -49120.9434 -27046.5996 310.0796 40.4832 44.6720 311668.6337 11.8538 10.9568 PRESSURE: 47113000 -77.9511 146.152 499.085 146.152 421.428 -333.055 499.085 -333.055 460.181 GPRESSURE: 47113000 13.9677 70.796 359.756 61.3177 247.324 -301.222 367.919 -261.494 588.678 PRESSAVG: 47113000 42.9121 -50.1572 24.7957 -50.1572 -48.0393 28.9773 24.7957 28.9773 16.7425 GPRESSAVG: 47113000 41.2733 -49.3876 23.4941 -49.7195 -48.5608 28.908 25.0319 31.1993 17.3722 TIMING: 47113000 CPU: 52229.7, 0.00838703/step Wall: 52229.7, 0.00838703/step, 6.72593 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47113000 1828.2969 10374.8291 6870.6926 82.2941 -67738.4117 -575.4004 0.0000 0.0000 21845.1353 -27312.5642 308.7046 -49157.6996 -27137.7437 310.3376 267.8860 283.3233 311504.5779 3.8718 3.3616 PRESSURE: 47113500 367.278 519.268 -371.339 519.268 146.601 -50.934 -371.339 -50.934 149.267 GPRESSURE: 47113500 467.582 501.663 -261.017 309.349 85.7423 -50.6768 -255.615 -74.3379 177.308 PRESSAVG: 47113500 48.9061 -44.1015 12.0997 -44.1015 -50.9302 -49.4459 12.0997 -49.4459 1.38855 GPRESSAVG: 47113500 47.2275 -39.8078 13.183 -44.786 -50.6699 -50.4866 12.8803 -47.3178 0.330354 TIMING: 47113500 CPU: 52233.9, 0.00840411/step Wall: 52233.9, 0.00840411/step, 6.73846 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47113500 1893.1156 10369.2234 6802.5156 85.0544 -68086.6632 -507.5466 0.0000 0.0000 21923.6809 -27520.6199 309.8146 -49444.3008 -27349.9863 309.9736 221.0486 243.5442 310053.3876 -0.2119 -1.0374 LDB: ============= START OF LOAD BALANCING ============== 52239.6 LDB: ============== END OF LOAD BALANCING =============== 52239.6 LDB: =============== DONE WITH MIGRATION ================ 52239.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52239.9 LDB: Largest compute 2942 load 0.041535 is 14.0% of average load 0.297161 LDB: Average compute 0.010222 is 3.4% of average load 0.297161 LDB: TIME 52239.9 LOAD: AVG 0.297161 MAX 0.32623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52239.9 LOAD: AVG 0.297161 MAX 0.32623 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52239.9 LOAD: AVG 0.297161 MAX 0.313416 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52239.9 LDB: =============== DONE WITH MIGRATION ================ 52239.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47114000 273.634 -125.329 -140.843 -125.329 -161.935 312.433 -140.843 312.433 678.885 GPRESSURE: 47114000 292.866 -208.659 -284.079 -198.501 -68.8169 326.527 -111.661 377.735 692.413 PRESSAVG: 47114000 77.8309 11.86 27.0697 11.86 -59.7187 15.5089 27.0697 15.5089 8.79772 GPRESSAVG: 47114000 78.0258 11.788 28.3795 10.0498 -60.1048 16.3131 26.0199 15.0816 8.31671 TIMING: 47114000 CPU: 52238.2, 0.00852135/step Wall: 52238.2, 0.00852135/step, 6.83128 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47114000 1898.8241 10380.6161 6833.8780 78.1710 -67953.5636 -607.2091 0.0000 0.0000 21938.3562 -27430.9274 310.0220 -49369.2836 -27257.5529 310.0796 263.5281 305.4874 311161.0691 8.9700 8.7459 PRESSURE: 47114500 203.696 -104.856 -414.335 -104.856 -65.5281 139.94 -414.335 139.94 -159.212 GPRESSURE: 47114500 49.051 66.008 -389.946 -125.428 45.0283 86.5417 -118.2 141.291 -17.0591 PRESSAVG: 47114500 60.4056 9.37984 -26.2097 9.37984 -82.5276 -2.68725 -26.2097 -2.68725 1.75126 GPRESSAVG: 47114500 60.2963 8.67418 -26.7516 10.5645 -80.706 -4.74294 -25.3535 -0.954966 0.0867758 TIMING: 47114500 CPU: 52242.4, 0.0083626/step Wall: 52242.4, 0.0083626/step, 6.70286 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47114500 1854.4391 10240.4272 6775.4094 84.9019 -67884.7936 -514.5989 0.0000 0.0000 22092.7039 -27351.5109 312.2032 -49444.2149 -27179.9614 310.3940 -7.0147 25.6734 311283.8070 -6.7903 -6.7743 WRITING COORDINATES TO DCD FILE AT STEP 47115000 WRITING COORDINATES TO RESTART FILE AT STEP 47115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47115000 -230.05 -35.0521 -175.953 -35.0521 346.882 -241.296 -175.953 -241.296 328.9 GPRESSURE: 47115000 -75.6324 -162.369 -333.811 -85.0413 197.527 -310.116 -192.589 -14.1814 316.156 PRESSAVG: 47115000 10.1501 2.25509 -61.3811 2.25509 -35.1967 5.9594 -61.3811 5.9594 -15.8397 GPRESSAVG: 47115000 11.9674 2.58182 -60.5604 1.62688 -36.6062 8.69015 -65.0669 4.73877 -15.8016 TIMING: 47115000 CPU: 52246.5, 0.00834724/step Wall: 52246.5, 0.00834724/step, 6.68938 hours remaining, 3852.199219 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: 47115000 1885.2198 10369.1215 6759.4276 82.3207 -67693.4841 -691.5720 0.0000 0.0000 21892.9871 -27395.9795 309.3809 -49288.9666 -27225.8906 310.0351 148.5770 146.0169 310701.7787 -13.6288 -13.4801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47115000 PRESSURE: 47115500 381.652 210.934 -159.794 210.934 -138.507 -114.431 -159.794 -114.431 387.207 GPRESSURE: 47115500 338.292 218.303 -142.812 146.352 77.0868 -166.34 -120.16 147.247 200.804 PRESSAVG: 47115500 53.7052 15.0184 -39.1128 15.0184 -55.9157 -49.3184 -39.1128 -49.3184 10.7203 GPRESSAVG: 47115500 53.318 15.3165 -41.0689 12.7619 -54.2505 -49.273 -38.5472 -48.1393 8.0857 TIMING: 47115500 CPU: 52250.7, 0.00833542/step Wall: 52250.7, 0.00833542/step, 6.67875 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47115500 1881.2299 10356.1449 6863.9358 86.0157 -67887.9832 -453.0550 0.0000 0.0000 21993.9891 -27159.7227 310.8082 -49153.7119 -26987.4646 310.4139 210.1171 205.3943 311532.8194 2.8366 2.3844 LDB: ============= START OF LOAD BALANCING ============== 52252.9 LDB: ============== END OF LOAD BALANCING =============== 52252.9 LDB: =============== DONE WITH MIGRATION ================ 52252.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52253.3 LDB: Largest compute 952 load 0.039154 is 13.2% of average load 0.295831 LDB: Average compute 0.010175 is 3.4% of average load 0.295831 LDB: TIME 52253.3 LOAD: AVG 0.295831 MAX 0.319227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52253.3 LOAD: AVG 0.295831 MAX 0.319227 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52253.3 LOAD: AVG 0.295831 MAX 0.311964 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52253.3 LDB: =============== DONE WITH MIGRATION ================ 52253.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47116000 -265.349 271.091 -223.139 271.091 -71.4486 39.5886 -223.139 39.5886 -123.877 GPRESSURE: 47116000 -218.425 222.833 -192.755 204.272 -186.656 -65.1638 -190.869 126.365 12.7446 PRESSAVG: 47116000 39.2564 48.1793 -15.1523 48.1793 -20.7639 -27.1309 -15.1523 -27.1309 -37.6902 GPRESSAVG: 47116000 36.6116 48.5267 -14.9369 48.6408 -20.2514 -28.2266 -15.8186 -27.3904 -37.5986 TIMING: 47116000 CPU: 52254.9, 0.00836087/step Wall: 52254.9, 0.00836087/step, 6.69799 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47116000 1857.7089 10399.8761 6823.1212 77.1898 -67723.3245 -595.3463 0.0000 0.0000 22005.4088 -27155.3659 310.9695 -49160.7747 -26991.7211 311.1842 -153.5582 -130.7788 309960.1774 -6.3993 -7.0795 PRESSURE: 47116500 -508.083 -104.153 238.121 -104.153 -5.60568 -350.349 238.121 -350.349 110.181 GPRESSURE: 47116500 -419.219 -134.383 213.623 -120.015 11.1175 -177.515 136.678 -418.966 121.201 PRESSAVG: 47116500 43.1351 -22.7096 -43.8303 -22.7096 -28.0154 -52.5913 -43.8303 -52.5913 27.8373 GPRESSAVG: 47116500 45.2212 -21.6375 -45.0178 -24.3374 -27.8713 -51.0524 -43.8646 -51.1291 26.513 TIMING: 47116500 CPU: 52259, 0.00832302/step Wall: 52259, 0.00832302/step, 6.6665 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47116500 1876.0410 10210.7439 6759.0627 86.5381 -67698.7344 -650.9868 0.0000 0.0000 22011.4115 -27405.9241 311.0544 -49417.3356 -27227.6819 310.9351 -134.5026 -95.6332 311331.0629 14.3190 14.6209 PRESSURE: 47117000 253.527 109.468 39.1359 109.468 -292.884 -191.849 39.1359 -191.849 -352.779 GPRESSURE: 47117000 285.777 175.302 -140.178 162.856 -421.236 -151.483 95.8354 -2.16182 -188.441 PRESSAVG: 47117000 20.1824 34.7329 -41.3279 34.7329 8.85944 0.327042 -41.3279 0.327042 -21.4498 GPRESSAVG: 47117000 18.5981 31.765 -39.8218 36.5389 7.40527 2.62513 -40.6477 -0.950908 -20.8827 TIMING: 47117000 CPU: 52263.2, 0.00836937/step Wall: 52263.2, 0.00836937/step, 6.70247 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47117000 1869.7090 10391.2535 6772.6253 75.1916 -68066.4738 -553.9290 0.0000 0.0000 21982.8902 -27528.7332 310.6513 -49511.6234 -27364.0857 309.7482 -130.7122 -107.9664 309651.5852 2.5307 1.7069 LDB: ============= START OF LOAD BALANCING ============== 52266.3 LDB: ============== END OF LOAD BALANCING =============== 52266.3 LDB: =============== DONE WITH MIGRATION ================ 52266.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52266.6 LDB: Largest compute 952 load 0.041605 is 14.0% of average load 0.296637 LDB: Average compute 0.010218 is 3.4% of average load 0.296637 LDB: TIME 52266.6 LOAD: AVG 0.296637 MAX 0.315747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52266.6 LOAD: AVG 0.296637 MAX 0.315747 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52266.6 LOAD: AVG 0.296637 MAX 0.3113 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52266.6 LDB: =============== DONE WITH MIGRATION ================ 52266.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47117500 34.357 -92.6232 -84.121 -92.6232 -794.33 -330.488 -84.121 -330.488 -102.36 GPRESSURE: 47117500 87.6058 -139.885 53.0558 55.2918 -673.88 -432.218 -170.192 -580.168 -238.846 PRESSAVG: 47117500 59.0051 7.55526 7.99282 7.55526 -51.0516 4.99074 7.99282 4.99074 2.0345 GPRESSAVG: 47117500 59.7826 9.30464 9.52517 5.14116 -52.2322 5.82896 9.09762 5.8932 3.20082 TIMING: 47117500 CPU: 52267.4, 0.00837675/step Wall: 52267.4, 0.00837675/step, 6.70722 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47117500 1867.8238 10174.9370 6889.4392 81.7591 -67734.4916 -677.6591 0.0000 0.0000 21759.0857 -27639.1060 307.4886 -49398.1917 -27468.5157 308.8980 -287.4444 -275.0398 311475.2021 3.3294 3.5838 PRESSURE: 47118000 215.198 88.055 237.05 88.055 -524.898 -417.405 237.05 -417.405 238.563 GPRESSURE: 47118000 272.961 221.524 105.335 311.804 -506.407 -234.22 301.841 -381.124 216.215 PRESSAVG: 47118000 20.5045 -38.5013 51.8615 -38.5013 -6.23066 6.57293 51.8615 6.57293 0.126039 GPRESSAVG: 47118000 19.034 -40.3073 52.6572 -38.7591 -8.43812 5.94485 52.1297 6.06112 0.119802 TIMING: 47118000 CPU: 52271.6, 0.00833546/step Wall: 52271.6, 0.00833546/step, 6.673 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47118000 1872.9207 10246.5851 6820.5759 85.6402 -68166.6642 -498.3468 0.0000 0.0000 21748.3411 -27890.9479 307.3368 -49639.2890 -27717.9475 307.3432 -23.7125 -5.7436 309810.5619 4.8000 3.5719 PRESSURE: 47118500 1061.16 125.03 -36.4294 125.03 126.078 -219.037 -36.4294 -219.037 643.228 GPRESSURE: 47118500 1092.73 138.104 14.6234 146.791 157.18 -116.794 -48.4643 -244.314 626.583 PRESSAVG: 47118500 58.4447 15.7561 39.6638 15.7561 -51.0343 -19.6883 39.6638 -19.6883 -11.2978 GPRESSAVG: 47118500 58.5318 13.3687 39.9537 16.7961 -50.5233 -19.7615 38.5465 -19.6303 -9.87431 TIMING: 47118500 CPU: 52275.8, 0.00837305/step Wall: 52275.8, 0.00837305/step, 6.70193 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47118500 1861.5790 10372.9675 6822.0882 87.7812 -68149.6845 -485.5779 0.0000 0.0000 21769.9471 -27720.8993 307.6421 -49490.8464 -27551.7945 307.9266 610.1553 625.4975 310084.2607 -1.2958 -0.6219 LDB: ============= START OF LOAD BALANCING ============== 52279.7 LDB: ============== END OF LOAD BALANCING =============== 52279.7 LDB: =============== DONE WITH MIGRATION ================ 52279.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52280 LDB: Largest compute 754 load 0.043468 is 14.5% of average load 0.298845 LDB: Average compute 0.010278 is 3.4% of average load 0.298845 LDB: TIME 52280 LOAD: AVG 0.298845 MAX 0.324445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52280 LOAD: AVG 0.298845 MAX 0.324445 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52280 LOAD: AVG 0.298845 MAX 0.314932 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52280 LDB: =============== DONE WITH MIGRATION ================ 52280 Info: useSync: 1 useProxySync: 0 PRESSURE: 47119000 -440.05 -252.48 273.732 -252.48 41.9243 -214.695 273.732 -214.695 -272.523 GPRESSURE: 47119000 -386.353 -298.629 377.771 -365.913 86.4154 -161.166 280.58 -293.165 -311.128 PRESSAVG: 47119000 2.17281 9.6568 4.05428 9.6568 -18.9218 -1.88973 4.05428 -1.88973 22.3597 GPRESSAVG: 47119000 3.16235 11.7979 2.40545 9.99481 -17.4489 -2.76331 3.4657 -2.13807 22.8382 TIMING: 47119000 CPU: 52280, 0.00843335/step Wall: 52280, 0.00843335/step, 6.74902 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47119000 1863.6141 10262.3279 6827.7403 82.9788 -67895.0473 -718.2282 0.0000 0.0000 21940.3244 -27636.2900 310.0498 -49576.6144 -27460.1887 308.5377 -223.5494 -203.6884 310672.9265 1.8702 2.8506 PRESSURE: 47119500 339.257 130.212 171.699 130.212 7.46614 67.4042 171.699 67.4042 440.105 GPRESSURE: 47119500 375.329 107.431 204.962 18.6536 -115.437 76.3103 405.634 -118.364 594.04 PRESSAVG: 47119500 -13.0877 -6.52268 63.3528 -6.52268 -36.536 -84.3377 63.3528 -84.3377 13.6437 GPRESSAVG: 47119500 -12.4256 -7.53517 62.7991 -7.60089 -35.2541 -83.6355 62.6259 -83.0707 13.4699 TIMING: 47119500 CPU: 52284.2, 0.00844984/step Wall: 52284.2, 0.00844984/step, 6.76105 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47119500 1827.1684 10265.7546 6875.0169 84.3213 -67599.6519 -685.1958 0.0000 0.0000 21817.1087 -27415.4779 308.3086 -49232.5865 -27249.5785 309.0497 262.2759 284.6440 311274.0208 -11.9933 -11.4033 WRITING COORDINATES TO DCD FILE AT STEP 47120000 WRITING COORDINATES TO RESTART FILE AT STEP 47120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47120000 442.521 36.1199 -190.943 36.1199 348.117 -26.0048 -190.943 -26.0048 60.2034 GPRESSURE: 47120000 563.557 72.2783 -252.212 105.164 176.808 -58.1519 -248.502 33.9642 123.349 PRESSAVG: 47120000 86.7226 -13.9637 -0.290079 -13.9637 -22.2903 -32.3988 -0.290079 -32.3988 14.4552 GPRESSAVG: 47120000 87.4596 -13.0401 1.08813 -14.2283 -22.9794 -33.8179 0.534799 -31.9047 14.0046 TIMING: 47120000 CPU: 52288.4, 0.00841452/step Wall: 52288.4, 0.00841452/step, 6.73161 hours remaining, 3852.199219 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: 47120000 1802.2090 10356.9949 6892.6871 85.5230 -68079.4974 -521.0434 0.0000 0.0000 21954.2610 -27508.8658 310.2467 -49463.1268 -27339.5384 308.6619 283.6140 287.9045 310102.7133 26.2958 26.1616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47120000 LDB: ============= START OF LOAD BALANCING ============== 52293.2 LDB: ============== END OF LOAD BALANCING =============== 52293.2 LDB: =============== DONE WITH MIGRATION ================ 52293.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52293.5 LDB: Largest compute 586 load 0.040478 is 13.6% of average load 0.297868 LDB: Average compute 0.010272 is 3.4% of average load 0.297868 LDB: TIME 52293.5 LOAD: AVG 0.297868 MAX 0.325372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52293.5 LOAD: AVG 0.297868 MAX 0.325372 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52293.5 LOAD: AVG 0.297868 MAX 0.314128 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52293.5 LDB: =============== DONE WITH MIGRATION ================ 52293.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47120500 -450.721 464.478 23.878 464.478 58.835 -90.2175 23.878 -90.2175 -684.688 GPRESSURE: 47120500 -389.724 273.408 49.0206 369.002 -22.3247 -20.6954 -92.507 3.13858 -692.766 PRESSAVG: 47120500 46.1752 -25.5819 31.5916 -25.5819 -32.3983 -18.4351 31.5916 -18.4351 8.40283 GPRESSAVG: 47120500 46.39 -25.2325 30.4508 -25.8004 -31.798 -17.6621 33.4375 -16.4757 8.22886 TIMING: 47120500 CPU: 52292.7, 0.00845421/step Wall: 52292.7, 0.00845421/step, 6.76219 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47120500 1893.6395 10238.7669 6858.4976 71.6918 -67456.0590 -906.8583 0.0000 0.0000 21855.6550 -27444.6664 308.8533 -49300.3214 -27275.3797 309.2574 -358.8580 -368.2714 310958.2352 7.3932 7.6069 PRESSURE: 47121000 39.3892 249.121 36.5739 249.121 -174.75 -227.369 36.5739 -227.369 -483.192 GPRESSURE: 47121000 -53.6777 319.609 82.1082 400.279 -201.225 -172.648 -109.895 -218.88 -339.284 PRESSAVG: 47121000 6.09501 20.6668 26.9421 20.6668 -85.9695 13.7912 26.9421 13.7912 14.245 GPRESSAVG: 47121000 4.17493 22.7574 26.2586 17.3796 -85.6145 12.0086 23.9894 12.6647 13.7245 TIMING: 47121000 CPU: 52296.8, 0.00834625/step Wall: 52296.8, 0.00834625/step, 6.67468 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47121000 1874.6798 10302.4409 6860.5765 85.1775 -67682.1829 -751.1172 0.0000 0.0000 21933.2348 -27377.1906 309.9496 -49310.4254 -27200.1596 309.0621 -206.1842 -198.0620 310708.7511 -21.8765 -22.5717 PRESSURE: 47121500 285.963 -30.5691 -100.541 -30.5691 146.13 247.594 -100.541 247.594 94.4138 GPRESSURE: 47121500 292.902 26.5683 -195 -167.799 104.19 194.707 -215.516 200.75 150.475 PRESSAVG: 47121500 0.447255 14.1427 0.13556 14.1427 19.5072 -23.8956 0.13556 -23.8956 -3.60482 GPRESSAVG: 47121500 1.91618 13.0557 2.66726 17.4764 18.7038 -22.6705 -0.02091 -23.2545 -4.10944 TIMING: 47121500 CPU: 52301, 0.00837794/step Wall: 52301, 0.00837794/step, 6.69886 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47121500 1909.9542 10291.6460 6857.6965 99.3420 -67725.8479 -824.3162 0.0000 0.0000 22119.0454 -27272.4801 312.5754 -49391.5255 -27103.0175 310.6626 175.5024 182.5227 310477.6245 5.4499 5.5035 LDB: ============= START OF LOAD BALANCING ============== 52306.6 LDB: ============== END OF LOAD BALANCING =============== 52306.6 LDB: =============== DONE WITH MIGRATION ================ 52306.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52307 LDB: Largest compute 1180 load 0.039949 is 13.4% of average load 0.298257 LDB: Average compute 0.010246 is 3.4% of average load 0.298257 LDB: TIME 52307 LOAD: AVG 0.298257 MAX 0.325148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52307 LOAD: AVG 0.298257 MAX 0.325148 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52307 LOAD: AVG 0.298257 MAX 0.31405 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52307 LDB: =============== DONE WITH MIGRATION ================ 52307 Info: useSync: 1 useProxySync: 0 PRESSURE: 47122000 549.103 -235.18 -379.053 -235.18 286.448 -181.272 -379.053 -181.272 624.109 GPRESSURE: 47122000 569.258 -159.308 -411.683 -333.097 405.329 -241.116 -238.598 -72.9043 589.595 PRESSAVG: 47122000 34.5842 -59.0233 13.2366 -59.0233 -37.0965 16.0716 13.2366 16.0716 -9.92152 GPRESSAVG: 47122000 34.8241 -58.1226 15.0965 -59.803 -36.4097 16.4577 14.774 17.4707 -11.0394 TIMING: 47122000 CPU: 52305.2, 0.00844055/step Wall: 52305.2, 0.00844055/step, 6.74775 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47122000 1865.7183 10308.2438 6810.8185 94.1746 -67680.7869 -619.6236 0.0000 0.0000 21977.2088 -27244.2466 310.5710 -49221.4554 -27070.9976 310.2495 486.5532 521.3938 310777.4239 -4.1446 -4.2084 PRESSURE: 47122500 310.181 113.695 -50.5063 113.695 993.484 -20.6115 -50.5063 -20.6115 316.571 GPRESSURE: 47122500 461.992 97.787 -44.4231 24.4504 855.758 128.576 39.3517 99.1362 356.677 PRESSAVG: 47122500 -26.0946 -0.403181 16.839 -0.403181 -21.1041 -18.7382 16.839 -18.7382 9.11762 GPRESSAVG: 47122500 -26.8069 -0.494904 17.0528 -0.0504639 -20.9227 -19.5646 17.499 -18.9078 8.44705 TIMING: 47122500 CPU: 52309.4, 0.00839614/step Wall: 52309.4, 0.00839614/step, 6.71108 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47122500 1827.0879 10327.7933 6870.0335 92.1272 -67943.0737 -440.6664 0.0000 0.0000 21950.2277 -27316.4706 310.1898 -49266.6983 -27149.5508 310.8077 540.0786 558.1426 311258.6204 -12.6937 -13.0942 PRESSURE: 47123000 -191.834 64.2809 686.96 64.2809 420.426 20.2183 686.96 20.2183 199.755 GPRESSURE: 47123000 -115.883 -29.0135 514.264 -153.593 329.246 123.525 736.481 11.6011 206.488 PRESSAVG: 47123000 46.3308 -5.05348 -7.50261 -5.05348 -68.3309 -37.1022 -7.50261 -37.1022 1.50005 GPRESSAVG: 47123000 46.7943 -7.47891 -9.63688 -4.02253 -66.6266 -37.4939 -8.27585 -37.4152 0.170101 TIMING: 47123000 CPU: 52313.6, 0.00841625/step Wall: 52313.6, 0.00841624/step, 6.72598 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47123000 1909.8160 10381.4508 6862.6798 84.9405 -67920.1772 -565.2487 0.0000 0.0000 22096.4438 -27150.0949 312.2560 -49246.5388 -26982.7079 310.8424 142.7821 139.9505 311087.3824 -6.8334 -6.5541 PRESSURE: 47123500 346.397 -24.5164 -8.08606 -24.5164 -626.363 -269.953 -8.08606 -269.953 -494.677 GPRESSURE: 47123500 193.11 -5.55851 -113.182 -119.99 -669.128 -363.259 39.7509 -171.596 -300.075 PRESSAVG: 47123500 80.5663 -5.30451 -51.5696 -5.30451 -118.874 -40.4083 -51.5696 -40.4083 -47.1738 GPRESSAVG: 47123500 82.1017 -4.05123 -50.7977 -3.94623 -119.168 -39.737 -52.0822 -40.0989 -46.9718 TIMING: 47123500 CPU: 52317.8, 0.00839115/step Wall: 52317.8, 0.00839115/step, 6.70476 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47123500 1868.8068 10370.7620 6850.3255 74.5399 -67931.6763 -543.4684 0.0000 0.0000 22020.5613 -27290.1492 311.1837 -49310.7105 -27118.1138 310.2870 -258.2143 -258.6976 312230.3608 -28.4938 -28.0128 LDB: ============= START OF LOAD BALANCING ============== 52320.1 LDB: ============== END OF LOAD BALANCING =============== 52320.1 LDB: =============== DONE WITH MIGRATION ================ 52320.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52320.4 LDB: Largest compute 754 load 0.042072 is 14.2% of average load 0.297045 LDB: Average compute 0.010203 is 3.4% of average load 0.297045 LDB: TIME 52320.4 LOAD: AVG 0.297045 MAX 0.326962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52320.4 LOAD: AVG 0.297045 MAX 0.326962 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52320.4 LOAD: AVG 0.297045 MAX 0.313322 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52320.4 LDB: =============== DONE WITH MIGRATION ================ 52320.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47124000 -74.3603 -43.5989 20.5169 -43.5989 322.475 -141.339 20.5169 -141.339 219.234 GPRESSURE: 47124000 -13.5458 75.7854 -79.4929 -126.813 311.353 -302.375 -229.58 -24.8951 309.353 PRESSAVG: 47124000 -22.2907 28.5503 -39.2765 28.5503 -14.1129 -54.9353 -39.2765 -54.9353 -4.7674 GPRESSAVG: 47124000 -21.7229 24.6656 -39.8081 27.3181 -14.0416 -55.701 -40.8946 -54.765 -4.12189 TIMING: 47124000 CPU: 52322.1, 0.00845224/step Wall: 52322.1, 0.00845224/step, 6.7524 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47124000 1875.4343 10362.4920 6842.9276 88.4017 -67767.4510 -490.9372 0.0000 0.0000 21938.2778 -27150.8549 310.0209 -49089.1328 -26968.2803 310.4622 155.7828 202.3869 311085.8987 -13.7237 -13.2955 PRESSURE: 47124500 -444.118 -346.815 -95.9998 -346.815 -734.059 -149.692 -95.9998 -149.692 -226.865 GPRESSURE: 47124500 -384.373 -354.194 -74.7516 -170.931 -860.068 -113.968 -132.395 -19.5018 -83.9829 PRESSAVG: 47124500 108.51 -25.1307 -16.077 -25.1307 -70.9685 6.14583 -16.077 6.14583 -40.2348 GPRESSAVG: 47124500 109.374 -23.2435 -17.299 -24.4433 -72.2645 7.16978 -14.2491 5.2987 -39.3573 TIMING: 47124500 CPU: 52326.3, 0.0084499/step Wall: 52326.3, 0.0084499/step, 6.74936 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47124500 1817.3235 10354.8487 6903.5508 84.3829 -67633.8354 -826.8626 0.0000 0.0000 22124.9679 -27175.6243 312.6591 -49300.5921 -27005.7886 310.4282 -468.3473 -442.8077 311153.7773 -0.8977 -0.7494 WRITING COORDINATES TO DCD FILE AT STEP 47125000 WRITING COORDINATES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47125000 35.9188 478.236 172.174 478.236 -356.32 -82.7668 172.174 -82.7668 -437.998 GPRESSURE: 47125000 100.63 410.733 210.978 549.009 -419.703 -102.382 184.423 -49.7894 -421.411 PRESSAVG: 47125000 -6.72564 -67.9276 69.8764 -67.9276 -64.8755 -42.1799 69.8764 -42.1799 -20.4902 GPRESSAVG: 47125000 -8.54061 -68.0039 70.779 -67.9829 -64.3704 -42.1044 68.0693 -43.1133 -20.2495 TIMING: 47125000 CPU: 52330.5, 0.00847108/step Wall: 52330.5, 0.00847108/step, 6.7651 hours remaining, 3852.199219 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: 47125000 1841.9164 10444.0924 6870.6999 89.3317 -67563.6000 -830.5126 0.0000 0.0000 21993.2081 -27154.8641 310.7971 -49148.0722 -26984.1335 310.8749 -252.8000 -246.8282 311013.8927 -30.6971 -31.0535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47125000 LDB: ============= START OF LOAD BALANCING ============== 52333.6 LDB: ============== END OF LOAD BALANCING =============== 52333.6 LDB: =============== DONE WITH MIGRATION ================ 52333.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52333.9 LDB: Largest compute 952 load 0.043039 is 14.5% of average load 0.297331 LDB: Average compute 0.010232 is 3.4% of average load 0.297331 LDB: TIME 52333.9 LOAD: AVG 0.297331 MAX 0.32353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52334 LOAD: AVG 0.297331 MAX 0.32353 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52334 LOAD: AVG 0.297331 MAX 0.313217 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52334 LDB: =============== DONE WITH MIGRATION ================ 52334 Info: useSync: 1 useProxySync: 0 PRESSURE: 47125500 148.358 34.2254 199.175 34.2254 -61.544 -24.3565 199.175 -24.3565 -2.13307 GPRESSURE: 47125500 85.4321 114.013 52.4819 -150.178 62.8556 105.88 -49.9079 -192.716 15.0221 PRESSAVG: 47125500 41.5125 -26.7505 -3.97122 -26.7505 -8.15127 10.1642 -3.97122 10.1642 -5.26624 GPRESSAVG: 47125500 42.4138 -29.565 -3.53777 -26.9331 -7.98472 11.9153 -1.87498 8.51082 -6.09441 TIMING: 47125500 CPU: 52334.7, 0.00845344/step Wall: 52334.7, 0.00845344/step, 6.74984 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47125500 1820.8717 10399.4731 6822.6513 86.0203 -67871.1958 -432.6823 0.0000 0.0000 21904.3956 -27270.4663 309.5421 -49174.8619 -27108.7558 310.6136 28.2271 54.4366 310381.3915 9.3650 9.4449 PRESSURE: 47126000 -7.86612 234.43 -186.244 234.43 518.739 -339.631 -186.244 -339.631 -31.6561 GPRESSURE: 47126000 -110.418 191.703 -162.695 377.905 366.272 -260.68 -221.893 -402.509 215.54 PRESSAVG: 47126000 24.4438 -108.003 24.0137 -108.003 -23.8057 -26.8229 24.0137 -26.8229 9.53003 GPRESSAVG: 47126000 22.3151 -109.067 23.7854 -106.171 -23.9529 -25.1651 22.9879 -25.7566 9.99715 TIMING: 47126000 CPU: 52339, 0.00844477/step Wall: 52339, 0.00844477/step, 6.74174 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47126000 1870.4179 10199.9661 6895.7047 91.3740 -67604.7180 -726.0233 0.0000 0.0000 21965.0563 -27308.2224 310.3993 -49273.2787 -27138.6861 309.3935 159.7390 157.1311 310548.4289 3.3894 2.7864 PRESSURE: 47126500 235.145 -170.972 -227.795 -170.972 -45.7295 -99.4154 -227.795 -99.4154 17.8172 GPRESSURE: 47126500 204.873 -139.759 -213.177 -147.955 -7.98057 26.837 -198.337 -47.3151 71.5471 PRESSAVG: 47126500 40.7869 -100.67 -50.8255 -100.67 -0.605155 1.46661 -50.8255 1.46661 1.33924 GPRESSAVG: 47126500 43.3244 -100.467 -51.9564 -98.7956 -1.3353 2.22215 -47.3157 0.433164 2.34275 TIMING: 47126500 CPU: 52343.2, 0.00845981/step Wall: 52343.2, 0.00845981/step, 6.75257 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47126500 1827.3155 10321.2429 6869.6887 81.9884 -67846.4317 -607.5357 0.0000 0.0000 22058.9195 -27294.8125 311.7257 -49353.7319 -27124.8341 310.1294 69.0776 89.4798 310836.9510 13.8403 14.7773 LDB: ============= START OF LOAD BALANCING ============== 52347.1 LDB: ============== END OF LOAD BALANCING =============== 52347.1 LDB: =============== DONE WITH MIGRATION ================ 52347.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52347.5 LDB: Largest compute 952 load 0.037749 is 12.7% of average load 0.298081 LDB: Average compute 0.010256 is 3.4% of average load 0.298081 LDB: TIME 52347.5 LOAD: AVG 0.298081 MAX 0.321647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52347.5 LOAD: AVG 0.298081 MAX 0.321647 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52347.5 LOAD: AVG 0.298081 MAX 0.314378 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52347.5 LDB: =============== DONE WITH MIGRATION ================ 52347.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47127000 54.814 296.118 -74.7088 296.118 -189.744 386.451 -74.7088 386.451 -229.933 GPRESSURE: 47127000 193.539 240.059 -109.165 78.3872 -138.559 350.603 2.97699 405.705 -351.605 PRESSAVG: 47127000 8.25006 -4.81149 -3.67137 -4.81149 18.9411 49.6892 -3.67137 49.6892 -5.32571 GPRESSAVG: 47127000 7.78469 -2.93449 -3.76264 -7.57806 18.5922 49.7755 -3.97074 53.9486 -3.41117 TIMING: 47127000 CPU: 52347.5, 0.00851654/step Wall: 52347.5, 0.00851654/step, 6.79667 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47127000 1919.4317 10358.2118 6873.0122 88.2698 -67743.4389 -644.6130 0.0000 0.0000 21855.8075 -27293.3190 308.8555 -49149.1264 -27111.0717 310.1962 -121.6208 -98.8749 310928.9448 7.2885 7.6552 PRESSURE: 47127500 -269.08 -366.175 -8.70518 -366.175 445.137 -212.46 -8.70518 -212.46 680.154 GPRESSURE: 47127500 -85.7904 -354.095 -32.4578 -429.503 478.441 -172.456 172.223 -99.6367 561.845 PRESSAVG: 47127500 16.3571 74.0591 53.0886 74.0591 -36.7444 31.0611 53.0886 31.0611 -38.5224 GPRESSAVG: 47127500 16.4637 73.52 55.5269 75.8499 -36.8794 33.4557 53.9573 29.3068 -37.3041 TIMING: 47127500 CPU: 52351.7, 0.0084466/step Wall: 52351.7, 0.0084466/step, 6.73968 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47127500 1913.9468 10236.4598 6823.1587 81.0682 -67988.1092 -467.0219 0.0000 0.0000 22116.0619 -27284.4358 312.5332 -49400.4976 -27108.3120 311.1632 285.4036 318.1651 310688.7938 -19.6366 -19.2400 PRESSURE: 47128000 332.82 -353.38 196.897 -353.38 -488.582 -26.0638 196.897 -26.0638 340.319 GPRESSURE: 47128000 270.644 -286.727 167.939 -360.347 -430.629 -58.474 260.413 80.9268 345.957 PRESSAVG: 47128000 30.6177 33.9408 -27.7586 33.9408 -40.7394 12.754 -27.7586 12.754 12.5852 GPRESSAVG: 47128000 30.3754 35.5375 -29.839 34.4597 -41.711 13.4088 -28.3216 13.1893 12.0905 TIMING: 47128000 CPU: 52355.9, 0.00845008/step Wall: 52355.9, 0.00845009/step, 6.74129 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47128000 1841.4390 10340.8691 6855.8541 81.3272 -67950.8203 -584.6740 0.0000 0.0000 22062.7582 -27353.2466 311.7800 -49416.0049 -27178.6608 310.2079 61.5188 61.9906 310732.2349 0.8212 0.2516 LDB: ============= START OF LOAD BALANCING ============== 52360.7 LDB: ============== END OF LOAD BALANCING =============== 52360.7 LDB: =============== DONE WITH MIGRATION ================ 52360.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52361 LDB: Largest compute 754 load 0.041009 is 13.8% of average load 0.297941 LDB: Average compute 0.010218 is 3.4% of average load 0.297941 LDB: TIME 52361 LOAD: AVG 0.297941 MAX 0.325886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52361 LOAD: AVG 0.297941 MAX 0.325886 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52361 LOAD: AVG 0.297941 MAX 0.313872 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52361 LDB: =============== DONE WITH MIGRATION ================ 52361 Info: useSync: 1 useProxySync: 0 PRESSURE: 47128500 -467.349 -103.713 -82.1832 -103.713 112.959 93.8583 -82.1832 93.8583 -289.578 GPRESSURE: 47128500 -304.617 -123.258 33.4138 -108.537 -54.7305 237.796 -153.58 24.2044 -227.299 PRESSAVG: 47128500 -38.8719 -43.6486 -28.7604 -43.6486 38.0449 24.7719 -28.7604 24.7719 -19.0153 GPRESSAVG: 47128500 -38.842 -43.1449 -28.0608 -42.83 38.7793 25.7033 -28.5022 25.4235 -18.13 TIMING: 47128500 CPU: 52360.1, 0.00847697/step Wall: 52360.1, 0.00847697/step, 6.76156 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47128500 1858.9676 10326.1882 6885.7743 77.2059 -67618.3001 -661.7050 0.0000 0.0000 21915.4848 -27216.3842 309.6988 -49131.8691 -27039.9364 310.0576 -214.6562 -195.5486 312700.1953 -6.6141 -6.0642 PRESSURE: 47129000 -398.543 -170.567 34.4906 -170.567 -252.161 395.425 34.4906 395.425 -19.2662 GPRESSURE: 47129000 -550.365 -127.064 -12.9343 -277.331 -124.679 367.783 7.50698 116.517 76.8696 PRESSAVG: 47129000 48.9327 -39.435 9.1461 -39.435 -6.65721 -27.8278 9.1461 -27.8278 7.88246 GPRESSAVG: 47129000 48.7418 -38.3674 9.37138 -40.0823 -5.19365 -29.4248 12.1416 -26.9969 7.5976 TIMING: 47129000 CPU: 52364.3, 0.00840546/step Wall: 52364.3, 0.00840546/step, 6.70336 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47129000 1855.8680 10479.5008 6819.8193 94.2616 -67634.4413 -717.6821 0.0000 0.0000 21903.8731 -27198.8007 309.5347 -49102.6738 -27035.5782 310.8624 -223.3234 -199.3916 311806.5194 16.7193 17.0486 PRESSURE: 47129500 -116.818 -285.141 28.5695 -285.141 189.379 422.234 28.5695 422.234 344.337 GPRESSURE: 47129500 60.8144 -324.039 39.9917 -335.822 93.5946 385.883 -41.056 353.211 280.419 PRESSAVG: 47129500 30.0483 -50.9035 -47.2652 -50.9035 -26.7169 -8.89717 -47.2652 -8.89717 12.7659 GPRESSAVG: 47129500 31.0693 -52.3263 -46.41 -49.6667 -27.3208 -8.72071 -49.1624 -6.51119 12.653 TIMING: 47129500 CPU: 52368.5, 0.00838337/step Wall: 52368.5, 0.00838337/step, 6.68457 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47129500 1848.4002 10341.0640 6881.6800 83.8265 -67719.5800 -613.6370 0.0000 0.0000 22068.6180 -27109.6283 311.8628 -49178.2463 -26944.6649 311.2418 138.9657 144.9426 310992.2685 5.3658 5.4672 LDB: ============= START OF LOAD BALANCING ============== 52374.1 LDB: ============== END OF LOAD BALANCING =============== 52374.1 LDB: =============== DONE WITH MIGRATION ================ 52374.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52374.5 LDB: Largest compute 754 load 0.041676 is 13.9% of average load 0.298891 LDB: Average compute 0.010254 is 3.4% of average load 0.298891 LDB: TIME 52374.5 LOAD: AVG 0.298891 MAX 0.320882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52374.5 LOAD: AVG 0.298891 MAX 0.320882 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52374.5 LOAD: AVG 0.298891 MAX 0.314477 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52374.5 LDB: =============== DONE WITH MIGRATION ================ 52374.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47130000 WRITING COORDINATES TO RESTART FILE AT STEP 47130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47130000 -313.869 -176.934 295.669 -176.934 -848.656 -3.18562 295.669 -3.18562 17.9212 GPRESSURE: 47130000 -335.762 -137.22 315.463 -320.536 -747.498 -168.786 459.467 6.26312 -19.5749 PRESSAVG: 47130000 33.7377 -85.7644 -11.8309 -85.7644 -18.3819 5.27919 -11.8309 5.27919 3.67001 GPRESSAVG: 47130000 32.1137 -82.8368 -12.1774 -87.1064 -16.9016 4.60799 -9.93481 4.94807 5.45099 TIMING: 47130000 CPU: 52372.8, 0.00847709/step Wall: 52372.8, 0.00847709/step, 6.75812 hours remaining, 3852.199219 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: 47130000 1849.2193 10288.6897 6802.3989 91.6244 -67730.8592 -682.5063 0.0000 0.0000 21926.3638 -27455.0695 309.8525 -49381.4333 -27282.7194 309.8234 -381.5347 -367.6118 310877.8526 6.3419 6.8877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47130000 PRESSURE: 47130500 -166.048 -137.416 84.8307 -137.416 -157.673 34.2682 84.8307 34.2682 290.956 GPRESSURE: 47130500 -183.305 10.9133 95.3279 124.531 -109.994 94.3838 127.576 -83.1219 286.631 PRESSAVG: 47130500 57.8594 -24.5794 39.1093 -24.5794 -55.9476 -54.8085 39.1093 -54.8085 0.702954 GPRESSAVG: 47130500 58.1543 -25.7742 38.5966 -23.3036 -54.7447 -54.1111 38.358 -53.2188 1.47372 TIMING: 47130500 CPU: 52377, 0.00836069/step Wall: 52377, 0.00836069/step, 6.66417 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47130500 1862.7494 10279.8946 6889.9693 98.1875 -67957.2606 -614.9503 0.0000 0.0000 21879.7045 -27561.7057 309.1932 -49441.4102 -27397.3004 309.1027 -10.9218 -2.2225 310788.6442 0.8716 1.6278 PRESSURE: 47131000 255.768 234.781 331.118 234.781 30.0977 -67.0709 331.118 -67.0709 82.4868 GPRESSURE: 47131000 131.79 102.082 158.373 440.166 125.938 119.71 398.426 -255.128 78.079 PRESSAVG: 47131000 50.9057 48.8388 58.2895 48.8388 -53.648 29.4299 58.2895 29.4299 -21.5119 GPRESSAVG: 47131000 49.211 49.1311 57.4159 50.0629 -54.5153 27.3279 58.1654 31.0798 -22.3334 TIMING: 47131000 CPU: 52381.2, 0.00840433/step Wall: 52381.2, 0.00840433/step, 6.69779 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47131000 1850.0373 10357.8629 6873.6936 83.2600 -67839.4554 -578.5860 0.0000 0.0000 21852.6073 -27400.5803 308.8102 -49253.1876 -27222.1117 309.3781 122.7841 111.9358 310193.4346 -8.0848 -9.2126 PRESSURE: 47131500 -182.318 224.789 -133.604 224.789 -378.971 141.227 -133.604 141.227 -753.219 GPRESSURE: 47131500 -177.801 178.342 -117.386 263.61 -374.953 214.459 -100.143 3.79947 -762.863 PRESSAVG: 47131500 31.5592 77.891 37.0886 77.891 -20.6789 43.4927 37.0886 43.4927 -22.2873 GPRESSAVG: 47131500 31.3928 76.7178 38.3501 77.0636 -20.2781 44.015 37.8156 43.5109 -21.1323 TIMING: 47131500 CPU: 52385.4, 0.00838288/step Wall: 52385.4, 0.00838288/step, 6.67953 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47131500 1849.3002 10369.4006 6804.2930 65.9591 -67587.0066 -786.7424 0.0000 0.0000 21875.6289 -27409.1671 309.1356 -49284.7960 -27241.0749 309.4618 -438.1691 -438.5391 311793.7141 -3.8023 -3.3392 LDB: ============= START OF LOAD BALANCING ============== 52387.6 LDB: ============== END OF LOAD BALANCING =============== 52387.6 LDB: =============== DONE WITH MIGRATION ================ 52387.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52387.9 LDB: Largest compute 3056 load 0.040422 is 13.5% of average load 0.298432 LDB: Average compute 0.010233 is 3.4% of average load 0.298432 LDB: TIME 52387.9 LOAD: AVG 0.298432 MAX 0.321681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52387.9 LOAD: AVG 0.298432 MAX 0.321681 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52387.9 LOAD: AVG 0.298432 MAX 0.314681 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52387.9 LDB: =============== DONE WITH MIGRATION ================ 52387.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47132000 275.855 190.51 -396.412 190.51 -196.575 -237.814 -396.412 -237.814 96.548 GPRESSURE: 47132000 298.845 160.56 -258.103 -72.6479 -195.086 -514.997 -192.008 -283.583 71.2361 PRESSAVG: 47132000 77.6199 46.8402 93.5493 46.8402 -132.527 -0.63111 93.5493 -0.63111 -16.26 GPRESSAVG: 47132000 77.0495 48.4183 93.9092 46.7188 -131.217 -1.02127 93.8869 0.0926852 -16.3912 TIMING: 47132000 CPU: 52389.6, 0.00842195/step Wall: 52389.6, 0.00842195/step, 6.70948 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47132000 1882.1421 10408.0756 6809.2129 77.6554 -67472.0812 -679.4357 0.0000 0.0000 22052.5006 -26921.9303 311.6350 -48974.4309 -26755.9854 310.6892 58.6093 58.3320 311214.5804 -23.7223 -23.5194 PRESSURE: 47132500 69.1173 -213.008 -237.652 -213.008 -372.159 26.5844 -237.652 26.5844 -534.395 GPRESSURE: 47132500 -46.7833 -110.685 -220.133 -273.087 -327.919 57.5008 -211.207 -63.386 -452.031 PRESSAVG: 47132500 43.5419 57.3462 48.7981 57.3462 -94.3096 -15.55 48.7981 -15.55 -3.12093 GPRESSAVG: 47132500 42.6278 58.6631 46.8807 59.1676 -94.1007 -15.0878 49.5047 -12.8716 -1.31644 TIMING: 47132500 CPU: 52393.7, 0.00835552/step Wall: 52393.7, 0.00835551/step, 6.6554 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47132500 1859.4493 10278.8139 6858.7872 81.3407 -67731.2569 -540.0200 0.0000 0.0000 21979.4395 -27213.4463 310.6026 -49192.8857 -27046.6958 311.1643 -279.1457 -275.5778 310954.9852 -17.9629 -17.5965 PRESSURE: 47133000 312.893 35.6726 154.848 35.6726 44.0251 -48.9792 154.848 -48.9792 -467.539 GPRESSURE: 47133000 343.351 120.363 92.14 85.2445 179.156 -180.732 77.2378 139.408 -578.33 PRESSAVG: 47133000 33.147 -20.806 50.1828 -20.806 10.4801 -18.3184 50.1828 -18.3184 21.0822 GPRESSAVG: 47133000 34.6544 -19.9656 48.8406 -22.1024 11.2744 -18.4094 51.4995 -21.0332 19.8122 TIMING: 47133000 CPU: 52397.9, 0.00836836/step Wall: 52397.9, 0.00836836/step, 6.66447 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47133000 1910.1217 10422.2861 6821.7181 72.3165 -67714.2766 -640.6720 0.0000 0.0000 22210.7107 -26917.7955 313.8708 -49128.5061 -26744.8807 311.3315 -36.8736 -18.6079 310963.3179 21.5698 21.9137 LDB: ============= START OF LOAD BALANCING ============== 52401 LDB: ============== END OF LOAD BALANCING =============== 52401 LDB: =============== DONE WITH MIGRATION ================ 52401 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52401.3 LDB: Largest compute 754 load 0.043571 is 14.7% of average load 0.297029 LDB: Average compute 0.010215 is 3.4% of average load 0.297029 LDB: TIME 52401.3 LOAD: AVG 0.297029 MAX 0.317249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52401.3 LOAD: AVG 0.297029 MAX 0.317249 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52401.3 LOAD: AVG 0.297029 MAX 0.312729 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52401.3 LDB: =============== DONE WITH MIGRATION ================ 52401.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47133500 -92.5033 264.733 121.57 264.733 -21.2935 -455.702 121.57 -455.702 -47.6733 GPRESSURE: 47133500 21.6584 281.771 -50.5142 -0.395922 -13.6458 -475.406 12.2928 -196.802 -116.657 PRESSAVG: 47133500 -48.34 -28.8628 -16.561 -28.8628 38.4236 -6.12907 -16.561 -6.12907 -3.22327 GPRESSAVG: 47133500 -49.4501 -25.7581 -19.6666 -27.4967 36.7987 -5.76949 -15.7852 -5.34017 -1.94232 TIMING: 47133500 CPU: 52402.1, 0.00836115/step Wall: 52402.1, 0.00836115/step, 6.65756 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47133500 1874.4623 10294.5753 6904.8421 80.3656 -67746.1310 -673.5128 0.0000 0.0000 22076.3237 -27189.0749 311.9717 -49265.3986 -27015.0885 311.4271 -53.8234 -36.2149 312121.4631 -4.3799 -4.8646 PRESSURE: 47134000 510.163 57.5025 -40.6609 57.5025 24.8459 51.36 -40.6609 51.36 55.2483 GPRESSURE: 47134000 549.717 41.6126 -63.2269 -200.342 -65.6737 5.65083 61.4833 88.7682 200.424 PRESSAVG: 47134000 12.7131 12.953 45.8133 12.953 -7.1403 -9.545 45.8133 -9.545 13.1517 GPRESSAVG: 47134000 13.2179 9.96261 49.2442 12.6789 -6.49464 -8.29309 44.4522 -10.4612 15.1428 TIMING: 47134000 CPU: 52406.3, 0.00836296/step Wall: 52406.3, 0.00836296/step, 6.65784 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47134000 1889.2557 10289.5002 6884.3278 81.9485 -67826.1682 -500.3606 0.0000 0.0000 21989.3758 -27192.1209 310.7430 -49181.4967 -27024.4088 310.1605 196.7525 228.1555 310436.8262 6.2415 7.2887 PRESSURE: 47134500 498.29 378.02 -223.006 378.02 -26.8789 287.943 -223.006 287.943 788.115 GPRESSURE: 47134500 553.111 439.763 -158.092 122.162 -10.6574 180.124 -217.1 401.934 726.681 PRESSAVG: 47134500 27.0531 22.8775 79.5535 22.8775 -15.8662 58.02 79.5535 58.02 -15.3267 GPRESSAVG: 47134500 26.5663 25.1516 76.4171 22.332 -16.3828 57.5045 80.8215 58.1279 -14.3659 TIMING: 47134500 CPU: 52410.5, 0.00839116/step Wall: 52410.5, 0.00839116/step, 6.67913 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47134500 1868.2779 10310.6118 6848.3189 95.3840 -68113.5071 -455.6704 0.0000 0.0000 22209.4523 -27237.1326 313.8530 -49446.5849 -27064.0975 310.1587 419.8422 423.0448 309729.7069 -1.3799 -1.3941 LDB: ============= START OF LOAD BALANCING ============== 52414.4 LDB: ============== END OF LOAD BALANCING =============== 52414.4 LDB: =============== DONE WITH MIGRATION ================ 52414.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52414.7 LDB: Largest compute 130 load 0.041002 is 13.8% of average load 0.297681 LDB: Average compute 0.010233 is 3.4% of average load 0.297681 LDB: TIME 52414.7 LOAD: AVG 0.297681 MAX 0.320819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52414.7 LOAD: AVG 0.297681 MAX 0.320819 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52414.7 LOAD: AVG 0.297681 MAX 0.313543 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52414.7 LDB: =============== DONE WITH MIGRATION ================ 52414.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47135000 WRITING COORDINATES TO RESTART FILE AT STEP 47135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47135000 -743.757 111.52 -200.754 111.52 58.7817 124.189 -200.754 124.189 290.912 GPRESSURE: 47135000 -671.163 107.042 -325.603 151.106 -4.05945 -25.9573 -170.677 -23.0051 327.145 PRESSAVG: 47135000 52.9483 2.53397 -10.8274 2.53397 -43.5407 58.9275 -10.8274 58.9275 -8.69802 GPRESSAVG: 47135000 53.4678 0.00307188 -9.4617 4.36563 -42.7825 59.8789 -8.63048 57.3927 -9.42775 TIMING: 47135000 CPU: 52414.7, 0.00842192/step Wall: 52414.7, 0.00842192/step, 6.70245 hours remaining, 3852.199219 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: 47135000 1838.1778 10362.2100 6819.6162 83.5134 -67927.0978 -580.0094 0.0000 0.0000 21912.0658 -27491.5240 309.6505 -49403.5899 -27317.9862 310.1576 -131.3542 -116.0257 310191.6622 0.2365 0.4192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47135000 PRESSURE: 47135500 8.74571 -95.6759 67.5575 -95.6759 769.596 85.9856 67.5575 85.9856 -116.668 GPRESSURE: 47135500 -85.4153 -24.4417 241.175 -138.521 827.255 138.809 214.671 78.0463 -11.0444 PRESSAVG: 47135500 59.8455 9.77642 -4.12855 9.77642 -12.9205 79.3864 -4.12855 79.3864 16.7069 GPRESSAVG: 47135500 58.7333 10.1258 -4.0244 9.67198 -12.0307 79.7375 -4.39405 78.6086 15.9391 TIMING: 47135500 CPU: 52418.9, 0.00839199/step Wall: 52418.9, 0.00839199/step, 6.67746 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47135500 1854.5771 10398.1010 6888.7196 89.9604 -67978.3256 -442.0895 0.0000 0.0000 21769.8164 -27419.2405 307.6403 -49189.0570 -27242.8849 309.4047 220.5581 243.5985 310955.1656 21.2106 20.8806 PRESSURE: 47136000 -32.9947 -50.0215 31.5847 -50.0215 -199.935 164.88 31.5847 164.88 -697.542 GPRESSURE: 47136000 -49.5458 -44.5837 -166.028 -58.394 -187.391 300.94 69.3862 241.658 -604.905 PRESSAVG: 47136000 33.8917 29.4582 24.2579 29.4582 -34.0851 53.7757 24.2579 53.7757 -24.8825 GPRESSAVG: 47136000 34.6952 31.9755 24.2151 27.9987 -33.8282 55.3587 24.6202 54.9993 -25.6795 TIMING: 47136000 CPU: 52423.1, 0.00840639/step Wall: 52423.1, 0.00840639/step, 6.68775 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47136000 1862.6947 10321.8578 6882.5679 75.9767 -67740.7862 -603.7126 0.0000 0.0000 21994.8207 -27206.5810 310.8199 -49201.4017 -27029.2437 310.4651 -310.1571 -280.6142 311660.1083 -8.3587 -8.2709 LDB: ============= START OF LOAD BALANCING ============== 52427.9 LDB: ============== END OF LOAD BALANCING =============== 52427.9 LDB: =============== DONE WITH MIGRATION ================ 52427.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52428.2 LDB: Largest compute 3059 load 0.040115 is 13.5% of average load 0.296762 LDB: Average compute 0.010211 is 3.4% of average load 0.296762 LDB: TIME 52428.2 LOAD: AVG 0.296762 MAX 0.325368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52428.2 LOAD: AVG 0.296762 MAX 0.325368 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52428.2 LOAD: AVG 0.296762 MAX 0.312618 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52428.2 LDB: =============== DONE WITH MIGRATION ================ 52428.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47136500 -691.282 316.795 166.564 316.795 -766.767 67.691 166.564 67.691 -301.601 GPRESSURE: 47136500 -625.37 183.33 182.813 314.929 -738.966 74.0916 170.242 30.0308 -349.796 PRESSAVG: 47136500 36.6252 49.3936 -25.3355 49.3936 -5.66506 45.7491 -25.3355 45.7491 25.3926 GPRESSAVG: 47136500 37.876 49.0932 -25.7165 47.373 -6.13875 46.0958 -24.3228 45.6707 24.0357 TIMING: 47136500 CPU: 52427.3, 0.00847762/step Wall: 52427.3, 0.00847762/step, 6.74324 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47136500 1918.5423 10194.1617 6841.2261 73.6456 -67667.0090 -752.8920 0.0000 0.0000 21965.0663 -27427.2591 310.3994 -49392.3254 -27247.2907 310.6890 -586.5502 -571.3778 312006.3744 18.7843 18.5910 PRESSURE: 47137000 812.807 68.663 136.85 68.663 171.761 -151.843 136.85 -151.843 331.868 GPRESSURE: 47137000 746.705 296.971 116.031 74.1439 239.594 -26.6238 -21.689 100.27 364.052 PRESSAVG: 47137000 90.2013 -4.39563 71.8602 -4.39563 -58.7062 34.5265 71.8602 34.5265 5.10813 GPRESSAVG: 47137000 90.6497 -4.16946 72.7701 -3.34028 -57.5953 34.1276 71.3386 32.5579 4.08366 TIMING: 47137000 CPU: 52431.5, 0.00836393/step Wall: 52431.5, 0.00836393/step, 6.65165 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47137000 1845.2201 10401.3777 6850.0086 82.0770 -68046.7095 -395.3472 0.0000 0.0000 21928.3857 -27334.9876 309.8811 -49263.3733 -27169.2810 310.0032 438.8119 450.1171 311901.0033 12.2011 12.3794 PRESSURE: 47137500 -686.541 300.402 113.911 300.402 -253.517 -325.084 113.911 -325.084 -130.487 GPRESSURE: 47137500 -570.507 63.0966 142.979 216.313 -210.517 -229.223 193.663 -257.932 -200.28 PRESSAVG: 47137500 -34.3485 -8.69518 -44.9859 -8.69518 -0.347601 18.9695 -44.9859 18.9695 -6.77148 GPRESSAVG: 47137500 -34.0148 -9.04073 -45.9845 -8.69208 -0.23498 20.6069 -43.6362 15.9491 -5.23503 TIMING: 47137500 CPU: 52435.7, 0.00839912/step Wall: 52435.7, 0.00839912/step, 6.67847 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47137500 1899.3590 10312.7490 6861.3400 89.9085 -67893.0395 -621.7934 0.0000 0.0000 21927.8686 -27423.6078 309.8738 -49351.4764 -27249.7039 309.0847 -356.8484 -327.1014 311977.9552 -13.8225 -13.1616 LDB: ============= START OF LOAD BALANCING ============== 52441.3 LDB: ============== END OF LOAD BALANCING =============== 52441.3 LDB: =============== DONE WITH MIGRATION ================ 52441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52441.7 LDB: Largest compute 754 load 0.038479 is 13.0% of average load 0.296778 LDB: Average compute 0.010196 is 3.4% of average load 0.296778 LDB: TIME 52441.7 LOAD: AVG 0.296778 MAX 0.323958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52441.7 LOAD: AVG 0.296778 MAX 0.323958 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52441.7 LOAD: AVG 0.296778 MAX 0.31121 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52441.7 LDB: =============== DONE WITH MIGRATION ================ 52441.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47138000 9.54075 -360.325 -25.9639 -360.325 286.745 387.361 -25.9639 387.361 393.971 GPRESSURE: 47138000 128.864 -216.035 76.4858 -342.447 301.687 144.704 11.4073 270.08 293.278 PRESSAVG: 47138000 -19.5676 32.6988 -12.6594 32.6988 38.5865 32.9963 -12.6594 32.9963 8.73811 GPRESSAVG: 47138000 -19.6858 34.5339 -13.3453 32.9478 36.3904 32.7826 -12.7023 33.6674 9.51887 TIMING: 47138000 CPU: 52439.9, 0.00846793/step Wall: 52439.9, 0.00846793/step, 6.732 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47138000 1907.2170 10333.0813 6801.3484 74.5086 -67773.3522 -427.9055 0.0000 0.0000 21797.7642 -27287.3383 308.0352 -49085.1024 -27130.5832 308.9283 230.0856 241.2765 311922.5742 9.2523 8.7412 PRESSURE: 47138500 -141.587 -143.422 77.0831 -143.422 195.693 292.198 77.0831 292.198 252.966 GPRESSURE: 47138500 60.9015 -7.99025 106.096 -18.1971 99.9843 373.828 124.556 388.606 152.96 PRESSAVG: 47138500 97.6457 -15.2847 -17.5799 -15.2847 -115.396 43.9056 -17.5799 43.9056 -6.20847 GPRESSAVG: 47138500 97.2632 -15.7105 -18.736 -16.2575 -115.202 43.7896 -14.9508 43.4632 -5.91301 TIMING: 47138500 CPU: 52444.2, 0.00841034/step Wall: 52444.2, 0.00841034/step, 6.68505 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47138500 1795.1327 10229.5011 6884.1665 76.1387 -67822.3657 -540.0667 0.0000 0.0000 22030.0853 -27347.4082 311.3183 -49377.4935 -27174.2424 309.4001 102.3572 104.6151 311738.5674 -7.9863 -7.9506 PRESSURE: 47139000 562.997 90.5247 186.892 90.5247 -347.497 279.014 186.892 279.014 107.378 GPRESSURE: 47139000 470.915 265.393 49.6559 79.2891 -187.357 279.373 67.0487 201.501 90.4263 PRESSAVG: 47139000 -2.87815 13.044 55.4631 13.044 -67.4486 -24.8242 55.4631 -24.8242 -5.39107 GPRESSAVG: 47139000 -3.32078 15.2803 55.744 14.379 -66.8739 -26.5402 55.4272 -23.6469 -6.08674 TIMING: 47139000 CPU: 52448.4, 0.00841494/step Wall: 52448.4, 0.00841494/step, 6.68754 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47139000 1823.2787 10325.4791 6852.3638 87.1242 -67845.0204 -503.6254 0.0000 0.0000 21966.5531 -27293.8470 310.4205 -49260.4000 -27106.5405 309.3882 107.6260 124.6614 311657.9263 -25.2393 -25.4272 PRESSURE: 47139500 416.837 96.8527 -310.248 96.8527 -217.249 359.744 -310.248 359.744 676.246 GPRESSURE: 47139500 604.313 19.7642 -383.999 183.25 -342.028 432.021 -163.412 307.199 709.55 PRESSAVG: 47139500 33.4782 64.3632 -22.0269 64.3632 -60.175 -24.8257 -22.0269 -24.8257 9.04598 GPRESSAVG: 47139500 34.4735 67.2494 -21.1668 64.7653 -60.187 -23.2565 -23.3802 -25.6299 11.4538 TIMING: 47139500 CPU: 52452.6, 0.00845659/step Wall: 52452.6, 0.00845659/step, 6.71947 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47139500 1830.3722 10365.6956 6887.4226 81.8358 -67982.3514 -504.0700 0.0000 0.0000 21989.5969 -27331.4983 310.7461 -49321.0953 -27164.5612 310.2833 291.9448 323.9451 311734.0896 -5.8836 -4.7532 LDB: ============= START OF LOAD BALANCING ============== 52454.8 LDB: ============== END OF LOAD BALANCING =============== 52454.8 LDB: =============== DONE WITH MIGRATION ================ 52454.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52455.2 LDB: Largest compute 952 load 0.043501 is 14.7% of average load 0.296564 LDB: Average compute 0.010186 is 3.4% of average load 0.296564 LDB: TIME 52455.2 LOAD: AVG 0.296564 MAX 0.322812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52455.2 LOAD: AVG 0.296564 MAX 0.322812 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52455.2 LOAD: AVG 0.296564 MAX 0.312399 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52455.2 LDB: =============== DONE WITH MIGRATION ================ 52455.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47140000 WRITING COORDINATES TO RESTART FILE AT STEP 47140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47140000 -5.33321 63.7916 -89.5319 63.7916 603.316 -765.029 -89.5319 -765.029 -827.746 GPRESSURE: 47140000 142.672 -33.0921 26.2936 -59.0835 407.249 -778.296 -180.335 -677.254 -678.479 PRESSAVG: 47140000 52.3811 30.3832 -2.06389 30.3832 -35.7183 29.8083 -2.06389 29.8083 21.8868 GPRESSAVG: 47140000 53.6006 28.605 -4.86208 33.1276 -35.7504 30.164 -2.27592 31.6939 21.6215 TIMING: 47140000 CPU: 52456.8, 0.00849888/step Wall: 52456.8, 0.00849888/step, 6.75189 hours remaining, 3852.199219 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: 47140000 1826.6983 10408.3781 6852.2558 89.6186 -67827.6106 -670.6414 0.0000 0.0000 21999.4587 -27321.8426 310.8855 -49321.3013 -27142.6914 309.3412 -76.5874 -42.8527 311068.7672 12.8499 13.1572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47140000 PRESSURE: 47140500 6.58281 -245.588 -70.7653 -245.588 -196.02 167.923 -70.7653 167.923 539.65 GPRESSURE: 47140500 32.4796 -303.802 -113.644 -296.16 -114.402 79.4476 -106.688 15.1783 469.626 PRESSAVG: 47140500 103.114 15.4088 -29.7223 15.4088 -59.7716 2.04334 -29.7223 2.04334 16.5622 GPRESSAVG: 47140500 102.605 16.5492 -28.3359 11.4956 -58.7076 1.54543 -32.0457 2.30914 15.1711 TIMING: 47140500 CPU: 52461.1, 0.00846591/step Wall: 52461.1, 0.00846591/step, 6.72452 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47140500 1904.1404 10291.5361 6839.9634 88.5237 -67765.4638 -590.6508 0.0000 0.0000 21948.6429 -27283.3081 310.1674 -49231.9510 -27113.6164 310.0318 116.7377 129.2345 311667.2370 19.9683 19.6894 PRESSURE: 47141000 909.487 334.422 34.1812 334.422 -107.715 -183.977 34.1812 -183.977 452.879 GPRESSURE: 47141000 844.038 330.049 -35.9479 285.486 26.3747 -33.2259 -38.9845 -268.683 464.584 PRESSAVG: 47141000 96.3222 58.7565 -32.8761 58.7565 -63.5079 -46.1517 -32.8761 -46.1517 -16.2941 GPRESSAVG: 47141000 95.3752 59.8715 -34.2667 59.3793 -63.1861 -44.5558 -28.5886 -46.2662 -15.8387 TIMING: 47141000 CPU: 52465.3, 0.00844835/step Wall: 52465.3, 0.00844835/step, 6.7094 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47141000 1863.9378 10408.2512 6854.3015 79.0414 -67898.4738 -450.6832 0.0000 0.0000 21807.1677 -27336.4574 308.1681 -49143.6251 -27171.6802 310.3234 418.2170 444.9988 310900.8887 5.5067 5.4501 LDB: ============= START OF LOAD BALANCING ============== 52468.4 LDB: ============== END OF LOAD BALANCING =============== 52468.4 LDB: =============== DONE WITH MIGRATION ================ 52468.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52468.7 LDB: Largest compute 754 load 0.042532 is 14.3% of average load 0.296753 LDB: Average compute 0.010192 is 3.4% of average load 0.296753 LDB: TIME 52468.7 LOAD: AVG 0.296753 MAX 0.327937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52468.7 LOAD: AVG 0.296753 MAX 0.327937 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52468.7 LOAD: AVG 0.296753 MAX 0.312962 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52468.7 LDB: =============== DONE WITH MIGRATION ================ 52468.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47141500 189.537 -325.274 -165.537 -325.274 -44.5975 267.611 -165.537 267.611 -525.1 GPRESSURE: 47141500 183.145 -507.318 -203.319 -381.349 8.11926 320.925 -258.12 150.733 -500.37 PRESSAVG: 47141500 82.7477 29.7308 -19.1853 29.7308 12.6834 26.781 -19.1853 26.781 -8.41037 GPRESSAVG: 47141500 82.9208 28.907 -19.3259 27.1151 14.2171 24.8659 -21.3073 27.1496 -9.04007 TIMING: 47141500 CPU: 52469.5, 0.00843389/step Wall: 52469.5, 0.00843389/step, 6.69674 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47141500 1887.9844 10459.7740 6782.6742 89.8313 -68055.3069 -534.8767 0.0000 0.0000 21967.0189 -27402.9007 310.4270 -49369.9196 -27222.1210 309.3991 -126.7200 -103.0353 310775.7278 29.0069 29.3659 PRESSURE: 47142000 -29.4417 166.226 -119.499 166.226 -249.891 62.5956 -119.499 62.5956 63.7716 GPRESSURE: 47142000 -67.9968 65.5207 -183.629 139.108 -216.464 -32.9873 -101.994 95.4663 125.395 PRESSAVG: 47142000 18.1876 -25.1543 -3.88989 -25.1543 -21.446 40.1651 -3.88989 40.1651 1.73812 GPRESSAVG: 47142000 17.3509 -23.935 -4.83051 -22.9694 -21.0544 39.3448 -3.55076 42.3064 1.08424 TIMING: 47142000 CPU: 52473.7, 0.00838456/step Wall: 52473.7, 0.00838456/step, 6.65641 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47142000 1895.3121 10345.1762 6824.2179 87.9907 -67833.6122 -684.4902 0.0000 0.0000 22011.3756 -27354.0300 311.0539 -49365.4057 -27177.6947 310.1299 -71.8538 -53.0219 311406.3335 -0.5067 -0.8731 PRESSURE: 47142500 392.389 -178.581 370.787 -178.581 146.614 431.397 370.787 431.397 76.8843 GPRESSURE: 47142500 465.126 -101.185 427.097 -117.399 146.317 253.546 237.087 384.256 -17.6924 PRESSAVG: 47142500 59.2797 -38.8426 -15.7587 -38.8426 -76.0016 29.5494 -15.7587 29.5494 9.13902 GPRESSAVG: 47142500 60.1814 -39.0623 -15.7535 -40.8949 -76.5992 31.8396 -15.8132 30.621 9.63267 TIMING: 47142500 CPU: 52477.9, 0.00844136/step Wall: 52477.9, 0.00844136/step, 6.70033 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47142500 1816.1859 10405.9994 6799.4242 73.1720 -67736.6934 -711.3485 0.0000 0.0000 21968.9636 -27384.2970 310.4545 -49353.2605 -27218.5219 309.5423 205.2959 197.9169 311441.1224 -2.5276 -2.2617 LDB: ============= START OF LOAD BALANCING ============== 52481.8 LDB: ============== END OF LOAD BALANCING =============== 52481.8 LDB: =============== DONE WITH MIGRATION ================ 52481.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52482.2 LDB: Largest compute 952 load 0.042885 is 14.4% of average load 0.297021 LDB: Average compute 0.010204 is 3.4% of average load 0.297021 LDB: TIME 52482.2 LOAD: AVG 0.297021 MAX 0.323145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52482.2 LOAD: AVG 0.297021 MAX 0.323145 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52482.2 LOAD: AVG 0.297021 MAX 0.313161 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52482.2 LDB: =============== DONE WITH MIGRATION ================ 52482.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47143000 781.912 -318.124 555.705 -318.124 -357.199 -234.77 555.705 -234.77 -344.11 GPRESSURE: 47143000 778.677 -218.349 626.629 -246.87 -233.504 -350.957 421.854 10.4363 -420.239 PRESSAVG: 47143000 164.289 -88.2061 -32.6056 -88.2061 -127.052 46.4862 -32.6056 46.4862 -4.37867 GPRESSAVG: 47143000 163.035 -87.7856 -32.062 -88.2355 -127.142 47.0229 -31.3587 48.2812 -4.83557 TIMING: 47143000 CPU: 52482.1, 0.00841511/step Wall: 52482.1, 0.00841511/step, 6.67832 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47143000 1845.8223 10293.1182 6851.7309 80.5924 -67813.4777 -541.5745 0.0000 0.0000 22047.9367 -27235.8517 311.5705 -49283.7884 -27066.0516 310.3190 26.8678 41.6449 309818.2067 10.9529 10.3525 PRESSURE: 47143500 8.19032 318.752 -1.79235 318.752 -652.671 -260.019 -1.79235 -260.019 -432.365 GPRESSURE: 47143500 -107.417 296.611 -45.3785 173.352 -477.752 -71.1238 159.653 -223.196 -404.14 PRESSAVG: 47143500 111.902 42.1843 19.0676 42.1843 -107.767 74.5186 19.0676 74.5186 11.9117 GPRESSAVG: 47143500 112.645 40.4493 19.2124 43.9022 -110.382 74.7295 19.9475 74.2793 13.6132 TIMING: 47143500 CPU: 52486.4, 0.00844296/step Wall: 52486.4, 0.00844296/step, 6.69926 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47143500 1831.7602 10260.0582 6831.1804 78.7903 -67712.0873 -677.0228 0.0000 0.0000 21857.8321 -27529.4890 308.8841 -49387.3210 -27360.5837 308.8812 -358.9485 -329.7696 311626.6840 5.3489 5.2921 PRESSURE: 47144000 -543.269 198.141 -172.037 198.141 -562.432 -24.8315 -172.037 -24.8315 -194.907 GPRESSURE: 47144000 -536.174 132.402 -146.586 206.607 -598.389 159.765 -200.73 -208.156 -33.3689 PRESSAVG: 47144000 95.1336 25.9919 -11.5105 25.9919 -61.9226 -7.01976 -11.5105 -7.01976 0.0412779 GPRESSAVG: 47144000 96.5102 25.5002 -8.6627 21.7192 -60.8429 -6.68845 -10.9047 -5.37228 -0.805491 TIMING: 47144000 CPU: 52490.6, 0.00847926/step Wall: 52490.6, 0.00847926/step, 6.72688 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47144000 1911.5660 10422.4428 6839.1743 86.1580 -67702.7597 -629.7880 0.0000 0.0000 21832.9043 -27240.3022 308.5318 -49073.2065 -27072.1501 309.5496 -433.5359 -389.3104 311472.9698 11.0841 11.6206 LDB: ============= START OF LOAD BALANCING ============== 52495.4 LDB: ============== END OF LOAD BALANCING =============== 52495.4 LDB: =============== DONE WITH MIGRATION ================ 52495.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52495.7 LDB: Largest compute 952 load 0.042636 is 14.3% of average load 0.298031 LDB: Average compute 0.010218 is 3.4% of average load 0.298031 LDB: TIME 52495.7 LOAD: AVG 0.298031 MAX 0.327891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52495.7 LOAD: AVG 0.298031 MAX 0.327891 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52495.7 LOAD: AVG 0.298031 MAX 0.313944 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52495.7 LDB: =============== DONE WITH MIGRATION ================ 52495.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47144500 -280.6 -103.826 -53.3401 -103.826 -658.805 86.2116 -53.3401 86.2116 -169.248 GPRESSURE: 47144500 -169.699 -160.143 -101.133 -42.9196 -503.234 74.2477 74.9101 31.7877 -412.88 PRESSAVG: 47144500 61.3867 -24.7921 2.50437 -24.7921 -58.0643 34.3532 2.50437 34.3532 17.1859 GPRESSAVG: 47144500 62.2216 -23.8568 3.48638 -26.0343 -57.9556 33.1052 -0.431611 34.538 17.9954 TIMING: 47144500 CPU: 52494.8, 0.00846175/step Wall: 52494.8, 0.00846175/step, 6.71182 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47144500 1927.9102 10447.3493 6853.0819 82.2602 -67686.3192 -739.4884 0.0000 0.0000 21942.7461 -27172.4597 310.0840 -49115.2059 -26995.5559 309.9126 -369.5509 -361.9377 311739.3717 6.8361 7.4205 WRITING COORDINATES TO DCD FILE AT STEP 47145000 WRITING COORDINATES TO RESTART FILE AT STEP 47145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47145000 -520.395 -7.98666 88.8409 -7.98666 -396.964 16.129 88.8409 16.129 -370.612 GPRESSURE: 47145000 -491.853 -26.0661 113.577 169.938 -295.201 -36.9359 -11.2132 -50.5563 -374.057 PRESSAVG: 47145000 105.434 30.1183 -13.546 30.1183 -68.2313 40.6733 -13.546 40.6733 -2.84599 GPRESSAVG: 47145000 106.175 28.2683 -16.3587 30.6244 -67.1499 42.7502 -12.6118 41.4708 -3.86814 TIMING: 47145000 CPU: 52499.1, 0.0084844/step Wall: 52499.1, 0.0084844/step, 6.7286 hours remaining, 3852.199219 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: 47145000 1885.0872 10314.1375 6889.6214 78.2990 -67746.6560 -550.3393 0.0000 0.0000 21889.6077 -27240.2424 309.3331 -49129.8501 -27067.1756 310.8421 -429.3239 -387.0373 310522.6336 11.4524 11.7190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47145000 PRESSURE: 47145500 16.6625 -43.2768 -77.2969 -43.2768 -303.701 -394.441 -77.2969 -394.441 265.225 GPRESSURE: 47145500 25.3464 -14.915 56.5949 30.8807 -299.649 -267.364 -236.457 -186.338 275.268 PRESSAVG: 47145500 10.0182 -1.03748 -33.9735 -1.03748 12.2964 11.2625 -33.9735 11.2625 -7.15513 GPRESSAVG: 47145500 10.2804 -0.772526 -31.5639 -2.39028 12.636 12.2443 -33.9676 11.9983 -8.13493 TIMING: 47145500 CPU: 52503.3, 0.00849166/step Wall: 52503.3, 0.00849166/step, 6.73318 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47145500 1895.1952 10433.7586 6844.2931 80.0482 -68055.0144 -668.2053 0.0000 0.0000 22026.9391 -27442.9855 311.2738 -49469.9246 -27273.2575 310.1017 -7.2715 0.3220 310779.3337 5.0531 4.9271 LDB: ============= START OF LOAD BALANCING ============== 52508.9 LDB: ============== END OF LOAD BALANCING =============== 52508.9 LDB: =============== DONE WITH MIGRATION ================ 52508.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52509.3 LDB: Largest compute 754 load 0.043380 is 14.6% of average load 0.296725 LDB: Average compute 0.010201 is 3.4% of average load 0.296725 LDB: TIME 52509.3 LOAD: AVG 0.296725 MAX 0.330182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52509.3 LOAD: AVG 0.296725 MAX 0.330182 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52509.3 LOAD: AVG 0.296725 MAX 0.312711 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52509.3 LDB: =============== DONE WITH MIGRATION ================ 52509.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47146000 -1058.4 179.932 -221.002 179.932 -179.418 150.163 -221.002 150.163 -504.53 GPRESSURE: 47146000 -932.011 117.159 -107.784 275.557 -11.4512 83.1366 -36.8239 292.824 -728.536 PRESSAVG: 47146000 -18.3681 -18.6428 5.4199 -18.6428 2.29605 35.1169 5.4199 35.1169 0.479713 GPRESSAVG: 47146000 -16.9652 -17.6816 4.05797 -19.6594 1.82568 33.6306 3.25428 33.7308 0.722469 TIMING: 47146000 CPU: 52507.6, 0.00848873/step Wall: 52507.6, 0.00848873/step, 6.72968 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47146000 1845.5272 10318.5141 6837.7539 75.5424 -67816.5636 -681.4192 0.0000 0.0000 21891.0384 -27529.6067 309.3533 -49420.6451 -27359.0961 308.9715 -580.7821 -557.3329 313002.0887 -5.1974 -4.8057 PRESSURE: 47146500 734.944 359.075 -170.712 359.075 -37.0486 -99.5802 -170.712 -99.5802 535.43 GPRESSURE: 47146500 727.04 241.399 -192.13 280.467 -16.2573 -75.0748 -59.4253 -221.485 603.053 PRESSAVG: 47146500 23.9704 52.0497 -34.2067 52.0497 -32.0456 -24.7301 -34.2067 -24.7301 3.35164 GPRESSAVG: 47146500 23.6236 52.5903 -31.8253 53.9546 -31.5304 -22.7827 -34.4237 -26.637 3.38409 TIMING: 47146500 CPU: 52511.8, 0.00839596/step Wall: 52511.8, 0.00839595/step, 6.65496 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47146500 1880.5575 10342.4589 6807.8476 85.5379 -67992.8745 -262.4522 0.0000 0.0000 21941.9383 -27196.9864 310.0726 -49138.9248 -27031.7959 309.4514 411.1086 437.9450 311081.9749 -1.5745 -1.5076 PRESSURE: 47147000 674.11 -253.985 -282.095 -253.985 -194.37 -262.58 -282.095 -262.58 197.9 GPRESSURE: 47147000 745.298 -320.792 -137.25 -246.912 -164.799 -218.252 -474.228 -252.814 121.808 PRESSAVG: 47147000 50.9192 22.7855 -30.7672 22.7855 -59.8291 22.8536 -30.7672 22.8536 8.18178 GPRESSAVG: 47147000 50.6853 22.7659 -30.2711 20.8057 -61.8501 22.9671 -32.0248 22.9855 8.64406 TIMING: 47147000 CPU: 52516, 0.00842485/step Wall: 52516, 0.00842485/step, 6.6767 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47147000 1823.7171 10433.1724 6827.1626 81.0960 -68057.4077 -536.9425 0.0000 0.0000 22043.2707 -27385.9315 311.5046 -49429.2021 -27212.0005 309.6734 225.8800 234.1023 310916.6428 -0.2427 -0.8402 PRESSURE: 47147500 429.727 14.7346 28.2457 14.7346 -557.381 300.049 28.2457 300.049 -770.184 GPRESSURE: 47147500 382.501 122.591 3.29039 38.5546 -535.569 243.309 15.7317 462.599 -736.019 PRESSAVG: 47147500 51.5693 40.7944 7.00651 40.7944 -57.623 -49.427 7.00651 -49.427 -5.83386 GPRESSAVG: 47147500 51.0189 41.8038 7.2774 42.1666 -57.4668 -48.1471 4.56524 -50.3424 -5.71062 TIMING: 47147500 CPU: 52520.2, 0.00847186/step Wall: 52520.2, 0.00847186/step, 6.71277 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47147500 1954.9070 10492.5938 6837.3030 81.1713 -67903.5852 -676.0453 0.0000 0.0000 21900.6206 -27313.0348 309.4887 -49213.6554 -27147.3532 310.4764 -299.2795 -296.3626 311025.3388 -3.9625 -4.0528 LDB: ============= START OF LOAD BALANCING ============== 52522.4 LDB: ============== END OF LOAD BALANCING =============== 52522.4 LDB: =============== DONE WITH MIGRATION ================ 52522.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52522.8 LDB: Largest compute 952 load 0.043029 is 14.5% of average load 0.297356 LDB: Average compute 0.010215 is 3.4% of average load 0.297356 LDB: TIME 52522.8 LOAD: AVG 0.297356 MAX 0.327975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52522.8 LOAD: AVG 0.297356 MAX 0.327975 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52522.8 LOAD: AVG 0.297356 MAX 0.313457 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52522.8 LDB: =============== DONE WITH MIGRATION ================ 52522.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47148000 -68.2301 -77.1959 -93.521 -77.1959 60.8178 -272.466 -93.521 -272.466 396.633 GPRESSURE: 47148000 -43.0328 44.4623 -97.7778 52.0757 -19.1562 -321.529 -97.5135 -158.758 570.552 PRESSAVG: 47148000 26.1746 4.86587 38.3966 4.86587 -76.6093 47.3674 38.3966 47.3674 -26.7258 GPRESSAVG: 47148000 26.5959 4.55473 40.1475 4.85148 -78.5175 46.5997 39.0125 47.9815 -25.8834 TIMING: 47148000 CPU: 52524.4, 0.00844141/step Wall: 52524.4, 0.00844141/step, 6.68747 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47148000 1867.0240 10451.7032 6857.3948 85.4076 -67818.4799 -594.6971 0.0000 0.0000 21733.5228 -27418.1246 307.1274 -49151.6474 -27246.1321 310.0991 129.7402 169.4544 311054.4404 -25.7202 -25.9350 PRESSURE: 47148500 -389.157 17.9807 -89.3054 17.9807 -472.139 -62.7226 -89.3054 -62.7226 375.861 GPRESSURE: 47148500 -316.746 129.976 -153.636 86.0863 -488.997 -46.8779 -77.3503 -7.1695 320.869 PRESSAVG: 47148500 19.6784 58.1595 64.16 58.1595 -43.1224 71.0156 64.16 71.0156 21.557 GPRESSAVG: 47148500 18.8564 58.0468 63.0636 58.3547 -42.6936 71.7549 64.8677 69.6623 20.984 TIMING: 47148500 CPU: 52528.6, 0.00842173/step Wall: 52528.6, 0.00842173/step, 6.67071 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47148500 1902.7977 10365.2002 6792.2198 79.4924 -67969.3178 -374.9273 0.0000 0.0000 21881.6895 -27322.8455 309.2212 -49204.5351 -27159.5395 309.9739 -161.8117 -161.6245 312191.0173 -0.6290 -0.9511 PRESSURE: 47149000 -113.292 -97.3434 54.1078 -97.3434 -397.386 420.128 54.1078 420.128 191.401 GPRESSURE: 47149000 25.1886 -124.997 -69.185 -66.5321 -349.139 201.34 -24.0024 320.258 58.8568 PRESSAVG: 47149000 15.452 -13.2009 29.4472 -13.2009 -44.2032 -67.8739 29.4472 -67.8739 12.6837 GPRESSAVG: 47149000 13.8189 -12.9768 28.4815 -14.3474 -42.2952 -69.0656 28.6106 -66.5044 12.8449 TIMING: 47149000 CPU: 52532.9, 0.00844466/step Wall: 52532.9, 0.00844466/step, 6.6877 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47149000 1906.7255 10454.5710 6847.6198 80.0475 -67822.3772 -567.4571 0.0000 0.0000 22008.5134 -27092.3571 311.0134 -49100.8705 -26921.9555 310.8265 -106.4257 -88.3647 311254.4690 -5.3558 -5.2105 LDB: ============= START OF LOAD BALANCING ============== 52535.9 LDB: ============== END OF LOAD BALANCING =============== 52535.9 LDB: =============== DONE WITH MIGRATION ================ 52535.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52536.3 LDB: Largest compute 952 load 0.042278 is 14.2% of average load 0.297396 LDB: Average compute 0.010233 is 3.4% of average load 0.297396 LDB: TIME 52536.3 LOAD: AVG 0.297396 MAX 0.322398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52536.3 LOAD: AVG 0.297396 MAX 0.322398 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52536.3 LOAD: AVG 0.297396 MAX 0.313458 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52536.3 LDB: =============== DONE WITH MIGRATION ================ 52536.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47149500 39.2105 -3.1771 -184.897 -3.1771 -3.86172 -31.7565 -184.897 -31.7565 252.947 GPRESSURE: 47149500 201.117 78.0188 -179.1 -69.8347 23.5254 -142.767 -45.6102 144.538 119.627 PRESSAVG: 47149500 109.466 50.5543 5.57724 50.5543 -61.1538 22.9609 5.57724 22.9609 9.53807 GPRESSAVG: 47149500 108.136 51.5803 8.17513 52.8383 -62.974 22.5802 4.52783 23.3788 10.0569 TIMING: 47149500 CPU: 52537.1, 0.00850865/step Wall: 52537.1, 0.00850865/step, 6.73719 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47149500 1853.9292 10386.0285 6812.3672 80.1812 -67854.7938 -494.4112 0.0000 0.0000 22055.9015 -27160.7974 311.6831 -49216.6989 -26986.4429 311.2629 96.0986 114.7564 311883.9200 19.2833 18.4063 WRITING COORDINATES TO DCD FILE AT STEP 47150000 WRITING COORDINATES TO RESTART FILE AT STEP 47150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47150000 321.462 -257.212 -93.0436 -257.212 192.533 -507.836 -93.0436 -507.836 435.741 GPRESSURE: 47150000 349.557 -280.64 58.7923 -152.538 85.8168 -276.944 98.3889 -561.507 529.442 PRESSAVG: 47150000 -12.4956 35.538 -23.5533 35.538 52.1375 -30.9086 -23.5533 -30.9086 -10.7175 GPRESSAVG: 47150000 -12.8612 35.496 -23.1929 34.3182 51.2849 -30.4343 -20.455 -31.2205 -8.78037 TIMING: 47150000 CPU: 52541.3, 0.00841758/step Wall: 52541.3, 0.00841758/step, 6.66392 hours remaining, 3852.199219 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: 47150000 1889.4752 10442.7321 6850.6027 78.6688 -67826.5099 -641.2101 0.0000 0.0000 21845.7824 -27360.4590 308.7138 -49206.2414 -27197.4664 310.1371 316.5787 321.6051 310796.0754 9.6415 9.8811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47150000 PRESSURE: 47150500 227.304 13.3762 32.7026 13.3762 -200.279 -128.704 32.7026 -128.704 -469.964 GPRESSURE: 47150500 83.4694 130.345 -50.7205 -132.787 9.79308 -170.176 93.9435 -53.6833 -459.106 PRESSAVG: 47150500 -25.3702 14.4931 34.6491 14.4931 34.2945 32.0545 34.6491 32.0545 32.7995 GPRESSAVG: 47150500 -24.5705 15.1883 34.3161 14.9734 33.6385 30.3701 34.7076 32.3387 33.838 TIMING: 47150500 CPU: 52545.5, 0.00839969/step Wall: 52545.5, 0.00839969/step, 6.64859 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47150500 1842.6168 10419.1476 6835.3905 86.8626 -67968.9570 -534.9063 0.0000 0.0000 21807.3787 -27512.4671 308.1711 -49319.8458 -27333.4249 308.8106 -147.6465 -121.9479 311455.9457 13.9079 14.3020 LDB: ============= START OF LOAD BALANCING ============== 52549.5 LDB: ============== END OF LOAD BALANCING =============== 52549.5 LDB: =============== DONE WITH MIGRATION ================ 52549.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52549.8 LDB: Largest compute 952 load 0.039959 is 13.4% of average load 0.297724 LDB: Average compute 0.010226 is 3.4% of average load 0.297724 LDB: TIME 52549.8 LOAD: AVG 0.297724 MAX 0.322755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52549.8 LOAD: AVG 0.297724 MAX 0.322755 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52549.8 LOAD: AVG 0.297724 MAX 0.313462 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52549.8 LDB: =============== DONE WITH MIGRATION ================ 52549.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47151000 -563.254 -68.0855 -181.594 -68.0855 145.772 244.169 -181.594 244.169 220.733 GPRESSURE: 47151000 -567.217 11.7583 -263.951 85.1547 274.767 139.365 -118.65 234.547 195.196 PRESSAVG: 47151000 -53.9482 22.2254 16.2203 22.2254 46.535 -32.6355 16.2203 -32.6355 -8.95893 GPRESSAVG: 47151000 -51.7885 21.7864 14.8177 22.5565 47.451 -30.1851 17.7857 -31.4062 -8.18492 TIMING: 47151000 CPU: 52549.8, 0.00848996/step Wall: 52549.8, 0.00848996/step, 6.71886 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47151000 1820.1170 10379.1725 6831.6252 72.3565 -67857.7302 -494.7066 0.0000 0.0000 21962.4209 -27286.7446 310.3621 -49249.1655 -27110.2578 309.3157 -65.5828 -32.4178 312666.5116 -5.4574 -4.1742 PRESSURE: 47151500 170.412 170.631 -222.846 170.631 -132.079 -127.426 -222.846 -127.426 79.7531 GPRESSURE: 47151500 119.352 -33.4636 -373.971 143.143 -122.815 -101.069 41.1904 28.3218 148.121 PRESSAVG: 47151500 -54.1798 45.0069 -46.2426 45.0069 52.6914 13.9537 -46.2426 13.9537 -3.47031 GPRESSAVG: 47151500 -53.5405 45.6226 -46.5649 45.5271 53.0074 14.2838 -47.3832 13.358 -4.09859 TIMING: 47151500 CPU: 52554, 0.00837461/step Wall: 52554, 0.00837461/step, 6.62641 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47151500 1901.6515 10303.6953 6785.2120 80.7780 -67905.9158 -389.4434 0.0000 0.0000 21890.6018 -27333.4207 309.3471 -49224.0225 -27171.0414 309.6178 39.3620 48.2193 312085.2870 -1.6529 -1.5439 PRESSURE: 47152000 -248.111 227.889 95.9787 227.889 -171.145 167.888 95.9787 167.888 522.449 GPRESSURE: 47152000 -243.171 238.932 16.4678 265.604 -20.871 24.7034 24.4589 100.675 448.71 PRESSAVG: 47152000 -34.0452 33.1829 -11.7787 33.1829 37.4973 -40.9953 -11.7787 -40.9953 21.3944 GPRESSAVG: 47152000 -34.1297 31.4231 -13.2659 32.6779 37.3174 -43.9374 -11.9757 -41.0567 21.8445 TIMING: 47152000 CPU: 52558.2, 0.00840752/step Wall: 52558.2, 0.00840751/step, 6.65128 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47152000 1871.8989 10365.3629 6873.9758 73.3685 -67722.1476 -524.0037 0.0000 0.0000 21905.9170 -27155.6283 309.5636 -49061.5452 -26987.3200 310.1669 34.3978 61.5559 312350.4180 8.2822 8.3440 LDB: ============= START OF LOAD BALANCING ============== 52562.9 LDB: ============== END OF LOAD BALANCING =============== 52562.9 LDB: =============== DONE WITH MIGRATION ================ 52562.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52563.2 LDB: Largest compute 754 load 0.039060 is 13.2% of average load 0.296534 LDB: Average compute 0.010205 is 3.4% of average load 0.296534 LDB: TIME 52563.2 LOAD: AVG 0.296534 MAX 0.321524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52563.2 LOAD: AVG 0.296534 MAX 0.321524 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52563.2 LOAD: AVG 0.296534 MAX 0.312771 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52563.2 LDB: =============== DONE WITH MIGRATION ================ 52563.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47152500 -530.798 -42.1391 -223.93 -42.1391 -67.137 -238.579 -223.93 -238.579 415.041 GPRESSURE: 47152500 -374.485 -54.3287 -236.141 -114.386 -14.8586 -308.138 -21.7307 -280.206 345.311 PRESSAVG: 47152500 -39.2717 -20.0049 -14.6778 -20.0049 54.7407 -29.5445 -14.6778 -29.5445 15.2337 GPRESSAVG: 47152500 -38.2966 -18.4123 -14.4321 -19.168 55.1807 -27.6686 -14.7023 -32.3507 16.2163 TIMING: 47152500 CPU: 52562.4, 0.00838953/step Wall: 52562.4, 0.00838953/step, 6.63589 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47152500 1884.1932 10470.6157 6862.5960 76.3605 -67892.9361 -374.9965 0.0000 0.0000 21940.6507 -27033.5165 310.0544 -48974.1672 -26861.9187 310.8533 -60.9646 -14.6774 311683.1700 10.2342 11.0335 PRESSURE: 47153000 -245.481 176.054 351.187 176.054 -437.735 -178.161 351.187 -178.161 131.729 GPRESSURE: 47153000 -256.67 153.395 353.318 136.076 -255.222 -110.603 308.91 -95.8497 67.8069 PRESSAVG: 47153000 -36.3211 -55.0134 71.1666 -55.0134 38.1632 -25.117 71.1666 -25.117 11.7636 GPRESSAVG: 47153000 -35.518 -53.2766 69.9691 -56.8723 37.7882 -25.2439 70.4445 -24.7908 11.3978 TIMING: 47153000 CPU: 52566.6, 0.00840995/step Wall: 52566.6, 0.00840995/step, 6.65087 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47153000 1832.5419 10248.9120 6853.5085 73.0637 -67535.7738 -638.8786 0.0000 0.0000 21943.6886 -27222.9377 310.0973 -49166.6263 -27049.0933 310.5764 -183.8291 -148.0282 313273.7335 4.5353 4.5560 PRESSURE: 47153500 -275.046 -33.8599 -57.4919 -33.8599 -167.711 -4.5419 -57.4919 -4.5419 292.177 GPRESSURE: 47153500 -166.405 -77.6873 95.4638 -91.9991 -84.8982 -246.437 69.8526 11.4313 205.404 PRESSAVG: 47153500 -22.9521 19.812 -19.0429 19.812 12.9345 -3.22139 -19.0429 -3.22139 -6.22778 GPRESSAVG: 47153500 -25.0772 19.7518 -18.7623 20.4904 12.9862 -5.09391 -18.7891 -0.622184 -6.11103 TIMING: 47153500 CPU: 52570.8, 0.00844913/step Wall: 52570.8, 0.00844912/step, 6.68068 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47153500 1786.6673 10450.9272 6854.8224 69.8025 -67864.6109 -564.0460 0.0000 0.0000 21929.9845 -27336.4529 309.9037 -49266.4374 -27166.6530 310.1658 -50.1932 -15.2998 312487.1272 -5.4151 -6.0673 LDB: ============= START OF LOAD BALANCING ============== 52576.4 LDB: ============== END OF LOAD BALANCING =============== 52576.4 LDB: =============== DONE WITH MIGRATION ================ 52576.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52576.7 LDB: Largest compute 952 load 0.041129 is 13.8% of average load 0.297638 LDB: Average compute 0.010202 is 3.4% of average load 0.297638 LDB: TIME 52576.7 LOAD: AVG 0.297638 MAX 0.31957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52576.7 LOAD: AVG 0.297638 MAX 0.31957 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52576.7 LOAD: AVG 0.297638 MAX 0.313816 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52576.7 LDB: =============== DONE WITH MIGRATION ================ 52576.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47154000 102.874 111.819 1.84478 111.819 23.9016 -165.637 1.84478 -165.637 118.757 GPRESSURE: 47154000 137.351 119.271 -26.6561 145.398 153.389 -42.2971 -35.9212 -60.6196 57.9191 PRESSAVG: 47154000 -34.9947 -13.4721 -21.3992 -13.4721 8.0807 11.4309 -21.3992 11.4309 1.33121 GPRESSAVG: 47154000 -35.2712 -14.2562 -21.4797 -13.691 4.68916 11.3558 -22.7092 7.94256 2.43464 TIMING: 47154000 CPU: 52575, 0.00845976/step Wall: 52575, 0.00845976/step, 6.68791 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47154000 1900.1722 10322.3970 6827.5358 84.5054 -67897.4052 -529.8911 0.0000 0.0000 21867.1366 -27425.5492 309.0155 -49292.6858 -27255.1921 309.3735 81.8441 116.2197 311478.2056 -8.5276 -9.3825 PRESSURE: 47154500 -637.534 177.77 87.8034 177.77 -326.144 225.284 87.8034 225.284 298.856 GPRESSURE: 47154500 -355.49 169.093 137.811 256.385 -394.241 187.733 115.829 109.874 167.679 PRESSAVG: 47154500 -88.6819 46.3303 49.2763 46.3303 31.7184 12.0901 49.2763 12.0901 -33.4466 GPRESSAVG: 47154500 -87.489 46.2421 49.9048 48.42 32.3906 9.36517 52.0624 12.5939 -33.4928 TIMING: 47154500 CPU: 52579.2, 0.00841047/step Wall: 52579.2, 0.00841047/step, 6.64778 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47154500 1804.6456 10299.9848 6835.1466 72.4945 -67419.8254 -800.2864 0.0000 0.0000 21875.0023 -27332.8380 309.1267 -49207.8403 -27162.3874 309.4428 -221.6073 -194.0172 312423.1511 -30.1367 -29.5304 WRITING COORDINATES TO DCD FILE AT STEP 47155000 WRITING COORDINATES TO RESTART FILE AT STEP 47155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47155000 86.4865 42.9065 27.7593 42.9065 57.2897 95.4508 27.7593 95.4508 683.478 GPRESSURE: 47155000 185.609 -55.0098 189.557 109.986 55.0259 206.639 -78.3921 -30.5945 583.814 PRESSAVG: 47155000 -7.36848 -10.5531 29.9597 -10.5531 18.8971 47.6478 29.9597 47.6478 7.07963 GPRESSAVG: 47155000 -8.19673 -7.7739 33.0899 -8.74541 18.2556 49.1175 32.0451 47.9816 8.85417 TIMING: 47155000 CPU: 52583.4, 0.00843096/step Wall: 52583.4, 0.00843096/step, 6.6628 hours remaining, 3852.199219 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: 47155000 1857.3547 10464.4325 6841.6586 86.4627 -67456.9931 -665.2618 0.0000 0.0000 21623.7233 -27248.6231 305.5758 -48872.3463 -27080.7539 309.6448 275.7514 274.8164 311212.9394 6.2028 6.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47155000 PRESSURE: 47155500 290.048 32.4665 -58.6621 32.4665 66.4036 -44.3644 -58.6621 -44.3644 115.98 GPRESSURE: 47155500 414.63 113.332 -49.9147 -70.1692 70.8255 20.6509 -93.4865 10.3592 -21.1085 PRESSAVG: 47155500 -47.8579 37.5087 -51.5654 37.5087 20.4824 -54.5018 -51.5654 -54.5018 -27.6122 GPRESSAVG: 47155500 -45.7734 37.2493 -53.938 37.0917 22.6294 -55.5794 -50.0345 -52.1851 -27.9723 TIMING: 47155500 CPU: 52587.6, 0.00840062/step Wall: 52587.6, 0.00840062/step, 6.63765 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47155500 1880.6156 10422.8088 6858.7386 80.2086 -67762.7707 -479.1886 0.0000 0.0000 21918.1540 -27081.4337 309.7365 -48999.5877 -26916.3659 310.2441 157.4773 154.7822 310745.7554 -18.3292 -17.0388 LDB: ============= START OF LOAD BALANCING ============== 52589.9 LDB: ============== END OF LOAD BALANCING =============== 52589.9 LDB: =============== DONE WITH MIGRATION ================ 52589.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52590.2 LDB: Largest compute 952 load 0.043137 is 14.5% of average load 0.297279 LDB: Average compute 0.010209 is 3.4% of average load 0.297279 LDB: TIME 52590.2 LOAD: AVG 0.297279 MAX 0.319275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52590.2 LOAD: AVG 0.297279 MAX 0.319275 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52590.2 LOAD: AVG 0.297279 MAX 0.312321 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52590.2 LDB: =============== DONE WITH MIGRATION ================ 52590.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47156000 364.436 -295.43 -509.375 -295.43 660.347 -112.166 -509.375 -112.166 233.142 GPRESSURE: 47156000 287.036 -236.172 -501.067 -393.418 660.266 -117.145 -199.693 156.394 397.14 PRESSAVG: 47156000 -49.9378 -28.3192 1.35323 -28.3192 19.6364 -16.2669 1.35323 -16.2669 5.0433 GPRESSAVG: 47156000 -49.8661 -26.9798 -0.215388 -27.756 16.6133 -17.0794 2.80664 -16.0707 6.18533 TIMING: 47156000 CPU: 52591.8, 0.00841672/step Wall: 52591.8, 0.00841672/step, 6.64921 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47156000 1806.5245 10338.6644 6848.7806 75.7799 -67866.8185 -663.7138 0.0000 0.0000 22109.5117 -27351.2712 312.4407 -49460.7829 -27174.0574 310.2623 419.3083 448.1472 310824.6603 -8.4194 -9.0225 PRESSURE: 47156500 -126.657 -192.425 63.8229 -192.425 35.9777 -300.307 63.8229 -300.307 253.605 GPRESSURE: 47156500 -66.922 -250.05 22.7871 12.2956 16.6688 -382.505 -55.8896 -171.915 191.743 PRESSAVG: 47156500 -40.0822 -20.0095 -19.4851 -20.0095 9.0877 -34.2738 -19.4851 -34.2738 -0.166003 GPRESSAVG: 47156500 -39.832 -20.2043 -20.5093 -22.4252 8.14861 -34.248 -20.2532 -34.6266 -0.14441 TIMING: 47156500 CPU: 52596, 0.00836956/step Wall: 52596, 0.00836956/step, 6.61079 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47156500 1863.0403 10324.8141 6882.5484 85.0889 -67566.4933 -632.6455 0.0000 0.0000 21723.6697 -27319.9774 306.9881 -49043.6471 -27146.0424 309.3038 54.3086 47.1634 312139.6964 -10.3868 -10.6093 PRESSURE: 47157000 292.644 235.685 -120.412 235.685 -202.12 149.307 -120.412 149.307 92.0043 GPRESSURE: 47157000 362.211 100.348 44.2459 -48.0622 -251.049 250.128 -239.291 -9.02944 139.849 PRESSAVG: 47157000 -28.129 15.5574 -2.06202 15.5574 -4.60549 -9.18998 -2.06202 -9.18998 -35.3467 GPRESSAVG: 47157000 -29.6177 16.6237 1.12264 14.7011 -5.61086 -7.48035 -1.86796 -9.56661 -37.703 TIMING: 47157000 CPU: 52600.2, 0.00839897/step Wall: 52600.2, 0.00839896/step, 6.63285 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47157000 1904.4093 10323.2988 6866.6757 94.6714 -67675.0762 -686.0187 0.0000 0.0000 22090.7210 -27081.3187 312.1751 -49172.0396 -26910.0108 309.9511 60.8427 83.6704 310966.7439 -22.6937 -24.3105 LDB: ============= START OF LOAD BALANCING ============== 52603.3 LDB: ============== END OF LOAD BALANCING =============== 52603.3 LDB: =============== DONE WITH MIGRATION ================ 52603.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52603.6 LDB: Largest compute 952 load 0.040875 is 13.7% of average load 0.298192 LDB: Average compute 0.010234 is 3.4% of average load 0.298192 LDB: TIME 52603.6 LOAD: AVG 0.298192 MAX 0.317645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52603.6 LOAD: AVG 0.298192 MAX 0.317645 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52603.6 LOAD: AVG 0.298192 MAX 0.314365 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52603.6 LDB: =============== DONE WITH MIGRATION ================ 52603.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47157500 733.775 -202.049 -220.307 -202.049 455.703 246.667 -220.307 246.667 899.426 GPRESSURE: 47157500 594.65 -177.76 -232.722 32.8508 511.941 88.7208 -297.579 330.185 975.235 PRESSAVG: 47157500 20.0524 23.8826 14.4302 23.8826 11.4065 29.7422 14.4302 29.7422 10.3932 GPRESSAVG: 47157500 19.9801 23.4354 14.4192 25.1698 10.7598 31.4529 13.4808 27.9525 10.0423 TIMING: 47157500 CPU: 52604.4, 0.00841474/step Wall: 52604.4, 0.00841474/step, 6.64414 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47157500 1847.4749 10374.8492 6924.9726 82.8852 -67792.2799 -529.8654 0.0000 0.0000 21981.7588 -27110.2046 310.6353 -49091.9634 -26946.2735 310.4587 696.3013 693.9418 309537.9415 13.9507 13.5941 PRESSURE: 47158000 357.594 -127.981 158.444 -127.981 726.34 310.415 158.444 310.415 207.697 GPRESSURE: 47158000 364.429 -119.953 107.211 -33.4861 751.356 189.598 174.668 29.8329 242.027 PRESSAVG: 47158000 18.4193 2.18505 23.5451 2.18505 -1.41341 -6.77505 23.5451 -6.77505 22.7203 GPRESSAVG: 47158000 18.9331 3.87566 24.3151 3.31141 -1.98264 -8.22291 25.4983 -5.57881 21.7374 TIMING: 47158000 CPU: 52608.6, 0.00835623/step Wall: 52608.6, 0.00835623/step, 6.59678 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47158000 1843.7967 10391.7241 6855.9003 84.8508 -67924.9922 -370.7257 0.0000 0.0000 21871.4955 -27247.9506 309.0771 -49119.4461 -27088.7514 309.8268 430.5438 452.6039 310815.3350 13.2421 12.8960 PRESSURE: 47158500 -171.954 288.634 22.9513 288.634 66.4259 21.8928 22.9513 21.8928 -579.34 GPRESSURE: 47158500 -78.923 204.896 -40.1621 255.27 72.2784 -1.04243 62.512 176.138 -653.294 PRESSAVG: 47158500 27.8914 -31.8736 97.3935 -31.8736 -12.375 -29.9816 97.3935 -29.9816 11.588 GPRESSAVG: 47158500 27.0673 -32.8203 97.7125 -33.203 -12.1524 -30.6332 98.3807 -30.4927 11.7547 TIMING: 47158500 CPU: 52612.8, 0.00837884/step Wall: 52612.8, 0.00837884/step, 6.61347 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47158500 1888.0624 10400.3832 6883.8719 88.1906 -68009.9148 -583.7949 0.0000 0.0000 21919.7198 -27413.4818 309.7586 -49333.2016 -27235.7712 309.7342 -228.2893 -219.9794 310099.8219 9.0348 8.8899 LDB: ============= START OF LOAD BALANCING ============== 52616.7 LDB: ============== END OF LOAD BALANCING =============== 52616.7 LDB: =============== DONE WITH MIGRATION ================ 52616.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52617 LDB: Largest compute 952 load 0.040440 is 13.5% of average load 0.298829 LDB: Average compute 0.010247 is 3.4% of average load 0.298829 LDB: TIME 52617 LOAD: AVG 0.298829 MAX 0.319109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52617 LOAD: AVG 0.298829 MAX 0.319109 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52617 LOAD: AVG 0.298829 MAX 0.31447 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52617 LDB: =============== DONE WITH MIGRATION ================ 52617 Info: useSync: 1 useProxySync: 0 PRESSURE: 47159000 -801.998 41.9634 186.529 41.9634 171.667 261.442 186.529 261.442 54.2429 GPRESSURE: 47159000 -622.489 114.749 198.137 182.132 124.002 117.7 44.7569 445.723 -39.0714 PRESSAVG: 47159000 -34.5296 -52.3911 52.6348 -52.3911 -31.8104 -8.69153 52.6348 -8.69153 9.2238 GPRESSAVG: 47159000 -33.7496 -51.1092 51.0183 -52.204 -32.3721 -7.65863 49.9257 -8.39028 5.76297 TIMING: 47159000 CPU: 52617, 0.00836921/step Wall: 52617, 0.00836921/step, 6.6047 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47159000 1861.4646 10466.7093 6832.0826 62.1603 -67859.2346 -680.0660 0.0000 0.0000 21863.7464 -27453.1372 308.9676 -49316.8837 -27280.2647 309.0812 -192.0294 -179.1860 310558.5096 -19.0387 -20.1196 PRESSURE: 47159500 -549.91 135.939 132.72 135.939 -109.318 -424.282 132.72 -424.282 -456.705 GPRESSURE: 47159500 -437.39 88.6849 280.363 37.9379 -318.322 -396.321 -87.8795 -245.966 -320.714 PRESSAVG: 47159500 -10.6609 -37.6186 39.9182 -37.6186 63.503 26.8674 39.9182 26.8674 -27.4577 GPRESSAVG: 47159500 -9.41497 -37.9753 39.48 -37.8808 64.4709 22.7318 42.4226 26.7011 -27.0514 TIMING: 47159500 CPU: 52621.2, 0.00839168/step Wall: 52621.2, 0.00839168/step, 6.62127 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47159500 1909.3747 10297.1053 6895.0854 78.6462 -67843.5997 -570.5824 0.0000 0.0000 21924.9965 -27308.9740 309.8332 -49233.9705 -27132.8998 310.4175 -371.9778 -358.8089 310969.3891 8.4614 9.3349 WRITING COORDINATES TO DCD FILE AT STEP 47160000 WRITING COORDINATES TO RESTART FILE AT STEP 47160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47160000 -127.772 -356.724 -77.8154 -356.724 -104.93 45.4189 -77.8154 45.4189 584.775 GPRESSURE: 47160000 113.598 -235.943 17.1158 -203.438 -183.102 6.43077 -217.136 318.542 416.456 PRESSAVG: 47160000 -23.2268 -18.6937 9.98989 -18.6937 0.883755 -14.8331 9.98989 -14.8331 -35.2701 GPRESSAVG: 47160000 -21.9379 -19.5822 10.3714 -15.5063 -1.3041 -15.4704 9.03013 -14.662 -35.527 TIMING: 47160000 CPU: 52625.4, 0.00843434/step Wall: 52625.4, 0.00843434/step, 6.65376 hours remaining, 3852.199219 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: 47160000 1914.0813 10294.1174 6840.1739 86.9793 -68136.3799 -562.3059 0.0000 0.0000 21885.0705 -27678.2634 309.2690 -49563.3339 -27498.6210 309.5314 117.3578 115.6506 309489.6939 -19.2044 -19.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47160000 LDB: ============= START OF LOAD BALANCING ============== 52630.1 LDB: ============== END OF LOAD BALANCING =============== 52630.1 LDB: =============== DONE WITH MIGRATION ================ 52630.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52630.5 LDB: Largest compute 952 load 0.042258 is 14.2% of average load 0.297834 LDB: Average compute 0.010220 is 3.4% of average load 0.297834 LDB: TIME 52630.5 LOAD: AVG 0.297834 MAX 0.325009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52630.5 LOAD: AVG 0.297834 MAX 0.325009 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52630.5 LOAD: AVG 0.297834 MAX 0.313784 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52630.5 LDB: =============== DONE WITH MIGRATION ================ 52630.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47160500 -463.254 -160.9 -59.0255 -160.9 -795.702 415.943 -59.0255 415.943 -117.008 GPRESSURE: 47160500 -386.711 -144.551 38.5437 -84.973 -757.29 406.431 -6.05592 249.381 -165.798 PRESSAVG: 47160500 -18.6187 -62.6752 27.9627 -62.6752 13.4523 16.3104 27.9627 16.3104 20.4907 GPRESSAVG: 47160500 -19.8818 -61.1139 27.1191 -64.2379 14.0659 16.8053 30.4345 15.8226 22.011 TIMING: 47160500 CPU: 52629.6, 0.00842032/step Wall: 52629.6, 0.00842032/step, 6.64153 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47160500 1868.6523 10436.4784 6819.7727 81.1473 -67750.4175 -692.4361 0.0000 0.0000 21805.1209 -27431.6820 308.1392 -49236.8029 -27260.1626 309.5634 -458.6550 -436.5996 311523.2305 5.1081 5.3984 PRESSURE: 47161000 109.999 169.174 54.7148 169.174 -641.676 53.0471 54.7148 53.0471 222.618 GPRESSURE: 47161000 37.6002 115.923 -10.942 14.9984 -530.084 185.916 -23.7474 -36.9132 217.14 PRESSAVG: 47161000 -63.2013 -15.9009 43.1783 -15.9009 49.0154 -5.17046 43.1783 -5.17046 22.1348 GPRESSAVG: 47161000 -64.3488 -17.3313 42.7243 -15.2023 48.6372 -4.99311 41.0646 -2.93276 22.9937 TIMING: 47161000 CPU: 52633.8, 0.00838973/step Wall: 52633.8, 0.00838973/step, 6.61624 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47161000 1912.2165 10412.1471 6805.6570 81.8048 -67894.8424 -544.0466 0.0000 0.0000 21758.1904 -27468.8732 307.4760 -49227.0636 -27303.5163 308.6630 -103.0195 -91.7815 311444.4814 2.6496 2.4274 PRESSURE: 47161500 -292.861 197.179 11.8347 197.179 -252.546 -494.219 11.8347 -494.219 -254.064 GPRESSURE: 47161500 -253.919 130.931 -27.1937 202.732 -309.151 -377.403 132.215 -502.398 -201.304 PRESSAVG: 47161500 -36.9455 25.1356 -13.9779 25.1356 65.1456 -33.3816 -13.9779 -33.3816 20.5369 GPRESSAVG: 47161500 -36.6234 23.4618 -13.6445 26.1101 66.3842 -32.9934 -13.4023 -35.4469 20.8855 TIMING: 47161500 CPU: 52638, 0.00838522/step Wall: 52638, 0.00838522/step, 6.61151 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47161500 1862.9380 10380.3219 6814.3879 75.0900 -67430.7516 -899.2121 0.0000 0.0000 22025.2701 -27171.9558 311.2502 -49197.2259 -26985.2816 310.4020 -266.4903 -254.7912 312266.4624 16.2457 16.8821 LDB: ============= START OF LOAD BALANCING ============== 52643.6 LDB: ============== END OF LOAD BALANCING =============== 52643.6 LDB: =============== DONE WITH MIGRATION ================ 52643.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52643.9 LDB: Largest compute 754 load 0.040634 is 13.7% of average load 0.296368 LDB: Average compute 0.010209 is 3.4% of average load 0.296368 LDB: TIME 52643.9 LOAD: AVG 0.296368 MAX 0.317194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52643.9 LOAD: AVG 0.296368 MAX 0.317194 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52643.9 LOAD: AVG 0.296368 MAX 0.312449 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52643.9 LDB: =============== DONE WITH MIGRATION ================ 52643.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47162000 35.1839 -335.279 -134.841 -335.279 -269.592 -22.9129 -134.841 -22.9129 -470.568 GPRESSURE: 47162000 -175.257 -352.002 -49.0592 -140.551 -145.795 -205.346 -105.322 -149.321 -379.637 PRESSAVG: 47162000 -56.5524 -0.34008 -5.19607 -0.34008 19.7006 -32.7605 -5.19607 -32.7605 15.7601 GPRESSAVG: 47162000 -55.0981 0.0765425 -3.32538 -1.64903 18.6143 -35.1925 -4.68204 -31.1069 14.925 TIMING: 47162000 CPU: 52642.2, 0.00838641/step Wall: 52642.2, 0.00838641/step, 6.61129 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47162000 1895.8132 10454.6003 6868.3970 80.1760 -67787.1610 -674.1181 0.0000 0.0000 21942.6402 -27219.6525 310.0825 -49162.2927 -27052.8560 310.6237 -234.9922 -233.5630 311831.2180 -7.0306 -7.1863 PRESSURE: 47162500 -695.092 -104.962 -135.383 -104.962 234.36 87.0789 -135.383 87.0789 228.976 GPRESSURE: 47162500 -482.275 -198.255 -66.428 -116.434 261.382 -50.9286 -114.684 -25.0218 83.3468 PRESSAVG: 47162500 -8.28385 58.3131 -0.534411 58.3131 63.9252 4.81984 -0.534411 4.81984 -10.4602 GPRESSAVG: 47162500 -7.01088 57.4034 -0.169429 59.3612 63.112 6.367 -0.320828 3.34223 -11.6043 TIMING: 47162500 CPU: 52646.4, 0.00839905/step Wall: 52646.4, 0.00839905/step, 6.62009 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47162500 1867.6057 10362.7016 6899.2269 81.0239 -67503.5053 -745.9276 0.0000 0.0000 21775.7996 -27263.0751 307.7248 -49038.8747 -27090.5516 310.1150 -77.2520 -45.8486 310544.0788 15.0604 14.8323 PRESSURE: 47163000 247.173 -118.821 -52.217 -118.821 113.695 201.46 -52.217 201.46 271.516 GPRESSURE: 47163000 312.801 -228.684 -34.95 -125.95 195.276 174.474 -57.775 325.519 121.764 PRESSAVG: 47163000 -44.7406 26.5901 -3.84807 26.5901 -60.4689 -0.743913 -3.84807 -0.743913 19.3746 GPRESSAVG: 47163000 -44.9292 27.6076 -4.84526 26.0423 -61.4818 0.666592 -2.12466 -1.25084 20.0063 TIMING: 47163000 CPU: 52650.6, 0.00837195/step Wall: 52650.6, 0.00837195/step, 6.59756 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47163000 1834.9274 10346.0569 6820.3102 80.8904 -67957.8689 -402.7905 0.0000 0.0000 21757.9767 -27520.4978 307.4730 -49278.4745 -27347.6666 308.5013 210.7942 209.9470 311633.3705 -28.6116 -28.8016 PRESSURE: 47163500 -62.6632 253.657 161.307 253.657 54.6966 304.897 161.307 304.897 -124.159 GPRESSURE: 47163500 -220.331 359.981 196.999 235.815 201.218 278.126 178.964 288.359 8.70094 PRESSAVG: 47163500 34.3515 -12.064 -49.1506 -12.064 -36.5022 -11.6137 -49.1506 -11.6137 -0.936712 GPRESSAVG: 47163500 34.6455 -10.8168 -48.689 -12.9443 -35.4607 -12.367 -49.1052 -13.0211 0.672639 TIMING: 47163500 CPU: 52654.7, 0.00834311/step Wall: 52654.7, 0.00834311/step, 6.57368 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47163500 1837.5350 10324.1554 6882.0088 75.8192 -67738.1567 -684.9619 0.0000 0.0000 21676.9693 -27626.6309 306.3282 -49303.6002 -27447.4130 308.5948 -44.0420 -3.4709 311718.0382 -1.0292 -0.0475 LDB: ============= START OF LOAD BALANCING ============== 52657 LDB: ============== END OF LOAD BALANCING =============== 52657 LDB: =============== DONE WITH MIGRATION ================ 52657 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52657.3 LDB: Largest compute 3048 load 0.039432 is 13.2% of average load 0.298935 LDB: Average compute 0.010239 is 3.4% of average load 0.298935 LDB: TIME 52657.3 LOAD: AVG 0.298935 MAX 0.32072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52657.3 LOAD: AVG 0.298935 MAX 0.32072 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52657.3 LOAD: AVG 0.298935 MAX 0.315299 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52657.3 LDB: =============== DONE WITH MIGRATION ================ 52657.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47164000 688.805 -81.1425 50.6607 -81.1425 110.321 1.07627 50.6607 1.07627 1131.54 GPRESSURE: 47164000 606.783 80.8749 -80.8614 -85.8969 234.309 -111.848 -57.5877 76.7393 1114.96 PRESSAVG: 47164000 33.3569 10.7194 6.2226 10.7194 -3.18693 10.4908 6.2226 10.4908 -14.7525 GPRESSAVG: 47164000 36.2434 12.4004 4.37094 9.83174 -5.15317 10.6463 5.96217 11.1385 -14.7334 TIMING: 47164000 CPU: 52659, 0.00845328/step Wall: 52659, 0.00845328/step, 6.6593 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47164000 1900.6154 10307.0647 6828.7141 80.6574 -67838.3716 -496.9444 0.0000 0.0000 21940.0494 -27278.2150 310.0459 -49218.2645 -27098.6032 308.8592 643.5538 652.0168 311406.0735 5.1392 5.4523 PRESSURE: 47164500 -408.895 -238.374 283.896 -238.374 -28.463 -205.539 283.896 -205.539 -570.244 GPRESSURE: 47164500 -508.672 -132.513 205.959 -289.068 0.823771 -84.525 316.19 -181.695 -412.738 PRESSAVG: 47164500 -12.0294 59.1918 -33.593 59.1918 26.2608 13.6444 -33.593 13.6444 6.69477 GPRESSAVG: 47164500 -12.6461 58.8721 -32.3995 60.2544 27.5385 14.3541 -32.8067 12.4131 4.95202 TIMING: 47164500 CPU: 52663.2, 0.00842997/step Wall: 52663.2, 0.00842997/step, 6.63977 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47164500 1920.8818 10432.8178 6839.7870 78.1998 -67955.7834 -650.5946 0.0000 0.0000 22071.2963 -27263.3953 311.9006 -49334.6915 -27089.8263 310.9023 -335.8675 -306.8619 310441.2938 6.9754 6.6148 WRITING COORDINATES TO DCD FILE AT STEP 47165000 WRITING COORDINATES TO RESTART FILE AT STEP 47165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47165000 -300.608 -278.495 -97.2415 -278.495 -550.791 -164.81 -97.2415 -164.81 -642.363 GPRESSURE: 47165000 -102.368 -272.738 -124.384 -225.85 -563.105 -198.834 -64.7201 -39.6254 -727.496 PRESSAVG: 47165000 23.1354 58.1138 35.6829 58.1138 -13.1869 -29.101 35.6829 -29.101 40.1281 GPRESSAVG: 47165000 23.6888 55.9884 35.8868 57.6788 -11.7044 -30.3616 35.6168 -25.9878 39.247 TIMING: 47165000 CPU: 52667.4, 0.00841179/step Wall: 52667.4, 0.00841179/step, 6.62428 hours remaining, 3852.199219 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: 47165000 1882.0086 10357.4953 6842.4885 76.6684 -67773.2015 -709.3129 0.0000 0.0000 22081.7452 -27242.1084 312.0483 -49323.8536 -27062.9511 310.3374 -497.9208 -464.3228 310831.5461 16.6922 17.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47165000 LDB: ============= START OF LOAD BALANCING ============== 52670.5 LDB: ============== END OF LOAD BALANCING =============== 52670.5 LDB: =============== DONE WITH MIGRATION ================ 52670.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52670.8 LDB: Largest compute 128 load 0.038634 is 13.0% of average load 0.296280 LDB: Average compute 0.010219 is 3.4% of average load 0.296280 LDB: TIME 52670.8 LOAD: AVG 0.29628 MAX 0.315791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52670.8 LOAD: AVG 0.29628 MAX 0.315791 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52670.8 LOAD: AVG 0.29628 MAX 0.312399 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52670.8 LDB: =============== DONE WITH MIGRATION ================ 52670.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47165500 166.287 86.0049 335.795 86.0049 498.864 -182.205 335.795 -182.205 753.865 GPRESSURE: 47165500 335.179 79.8807 403.883 76.1992 335.343 -159.807 316.577 -169.109 788.786 PRESSAVG: 47165500 -83.9909 -11.6884 13.8038 -11.6884 39.163 25.9362 13.8038 25.9362 -7.08212 GPRESSAVG: 47165500 -83.057 -8.94086 12.2137 -10.5142 38.4153 26.7314 14.5945 23.8539 -7.29397 TIMING: 47165500 CPU: 52671.6, 0.00846331/step Wall: 52671.6, 0.00846331/step, 6.66368 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47165500 1797.6452 10260.7631 6878.0080 91.3428 -67999.0875 -394.9383 0.0000 0.0000 21998.3329 -27367.9339 310.8696 -49366.2668 -27189.7296 310.7187 473.0052 486.4361 311045.0597 -17.3033 -17.3119 PRESSURE: 47166000 -40.9694 -182.88 -290.782 -182.88 289.778 143.533 -290.782 143.533 -490.31 GPRESSURE: 47166000 160.733 -22.542 -230.64 -221.598 68.6208 65.9545 -180.48 41.9542 -442.67 PRESSAVG: 47166000 -22.6686 -13.059 31.2208 -13.059 17.0748 -21.2915 31.2208 -21.2915 -3.27608 GPRESSAVG: 47166000 -23.1698 -15.2844 30.2098 -13.8177 17.8755 -23.6916 31.3456 -20.6198 -3.05747 TIMING: 47166000 CPU: 52675.9, 0.0084601/step Wall: 52675.9, 0.0084601/step, 6.65998 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47166000 1899.9268 10421.9222 6773.0634 81.7534 -67772.4618 -597.4107 0.0000 0.0000 21904.6353 -27288.5716 309.5455 -49193.2068 -27118.4901 310.1535 -80.5003 -71.1054 311452.4362 -2.9566 -2.7839 PRESSURE: 47166500 -275.408 152.95 -29.9098 152.95 -135.75 -86.1465 -29.9098 -86.1465 -113.092 GPRESSURE: 47166500 -162.69 189.117 -128.335 110.525 -66.8857 71.5883 30.1219 79.1354 -243.779 PRESSAVG: 47166500 -21.4194 -9.17291 7.97663 -9.17291 8.60343 21.1707 7.97663 21.1707 2.49127 GPRESSAVG: 47166500 -19.439 -8.17497 9.14463 -8.87184 7.25298 20.8058 8.19924 22.693 2.72825 TIMING: 47166500 CPU: 52680.1, 0.0084499/step Wall: 52680.1, 0.0084499/step, 6.65078 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47166500 1917.0502 10422.3574 6846.4727 80.7776 -67684.4994 -788.1898 0.0000 0.0000 22075.0646 -27130.9666 311.9539 -49206.0312 -26959.2233 311.2621 -174.7502 -157.7850 311025.8469 -3.4416 -3.1526 LDB: ============= START OF LOAD BALANCING ============== 52684 LDB: ============== END OF LOAD BALANCING =============== 52684 LDB: =============== DONE WITH MIGRATION ================ 52684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52684.3 LDB: Largest compute 754 load 0.040512 is 13.6% of average load 0.298428 LDB: Average compute 0.010272 is 3.4% of average load 0.298428 LDB: TIME 52684.3 LOAD: AVG 0.298428 MAX 0.315955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52684.3 LOAD: AVG 0.298428 MAX 0.315955 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52684.3 LOAD: AVG 0.298428 MAX 0.31419 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52684.3 LDB: =============== DONE WITH MIGRATION ================ 52684.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47167000 183.784 -521.783 -51.3216 -521.783 89.4692 -284.864 -51.3216 -284.864 149.386 GPRESSURE: 47167000 275.277 -558.439 -97.7565 -268.31 65.9317 -317.69 -6.62641 -261.731 130.193 PRESSAVG: 47167000 9.7012 -19.1962 28.4139 -19.1962 0.304694 -12.6741 28.4139 -12.6741 -13.9741 GPRESSAVG: 47167000 9.66353 -18.7944 28.8455 -18.6196 0.603603 -11.1909 29.5008 -11.4996 -13.2143 TIMING: 47167000 CPU: 52684.3, 0.00844578/step Wall: 52684.3, 0.00844578/step, 6.64636 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47167000 1843.7125 10484.8280 6855.9846 97.4131 -67759.0516 -599.8793 0.0000 0.0000 21881.4180 -27195.5748 309.2174 -49076.9928 -27020.2938 310.3754 140.8798 157.1339 310869.4886 -1.3227 -0.9824 PRESSURE: 47167500 24.6982 146.761 -245.617 146.761 182.144 -169.798 -245.617 -169.798 -113.605 GPRESSURE: 47167500 -9.19556 -25.5853 -222.495 46.4343 81.9967 -233.077 -188.676 -71.6708 125.399 PRESSAVG: 47167500 12.6076 -42.2912 40.744 -42.2912 -2.4199 10.494 40.744 10.494 23.8638 GPRESSAVG: 47167500 11.862 -43.7878 41.2751 -42.4221 -4.53934 10.7266 41.115 12.7511 25.112 TIMING: 47167500 CPU: 52688.5, 0.00842078/step Wall: 52688.5, 0.00842078/step, 6.62552 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47167500 1877.4493 10325.5408 6830.4180 82.8515 -67899.2047 -471.7587 0.0000 0.0000 22068.1400 -27186.5637 311.8560 -49254.7038 -27022.5394 310.5758 31.0788 66.0667 311803.0486 11.3505 10.8115 PRESSURE: 47168000 -794.672 -349.754 7.61735 -349.754 -579.369 59.4112 7.61735 59.4112 -846.56 GPRESSURE: 47168000 -737.252 -235.572 -55.2113 -393.538 -581.504 128.792 -6.4382 187.504 -895.524 PRESSAVG: 47168000 -3.71874 5.42732 48.4153 5.42732 2.07245 19.7092 48.4153 19.7092 -23.0469 GPRESSAVG: 47168000 -3.10669 7.26538 46.5281 4.46652 1.93859 17.1969 50.2411 18.514 -23.1996 TIMING: 47168000 CPU: 52692.7, 0.00846723/step Wall: 52692.7, 0.00846723/step, 6.66089 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47168000 1871.1649 10296.7472 6817.0772 85.0724 -67782.8450 -678.8033 0.0000 0.0000 22049.2630 -27342.3236 311.5893 -49391.5866 -27181.1673 309.6112 -740.2004 -738.0932 312451.5492 -8.2311 -8.1226 LDB: ============= START OF LOAD BALANCING ============== 52697.5 LDB: ============== END OF LOAD BALANCING =============== 52697.5 LDB: =============== DONE WITH MIGRATION ================ 52697.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52697.9 LDB: Largest compute 952 load 0.041458 is 14.0% of average load 0.295788 LDB: Average compute 0.010170 is 3.4% of average load 0.295788 LDB: TIME 52697.9 LOAD: AVG 0.295788 MAX 0.3243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52697.9 LOAD: AVG 0.295788 MAX 0.3243 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52697.9 LOAD: AVG 0.295788 MAX 0.31173 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52697.9 LDB: =============== DONE WITH MIGRATION ================ 52697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47168500 -144.05 -23.7303 217.714 -23.7303 105.062 120.351 217.714 120.351 -597.781 GPRESSURE: 47168500 -102.566 -112.31 120.413 -52.1897 71.3782 6.64252 287.129 342.191 -555.097 PRESSAVG: 47168500 -35.3796 -16.6201 2.65508 -16.6201 -9.24797 -6.61719 2.65508 -6.61719 -10.2851 GPRESSAVG: 47168500 -34.754 -16.8821 2.643 -14.9464 -8.88452 -6.21667 2.47362 -8.86695 -12.4701 TIMING: 47168500 CPU: 52697, 0.00849016/step Wall: 52697, 0.00849016/step, 6.67774 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47168500 1856.4005 10299.0644 6831.3744 82.3372 -67557.8644 -825.9215 0.0000 0.0000 21992.9887 -27321.6207 310.7940 -49314.6094 -27148.0915 309.3745 -212.2564 -195.4281 311302.9874 -18.3042 -18.7029 PRESSURE: 47169000 85.0509 -143.565 118.707 -143.565 380.731 84.5579 118.707 84.5579 261.746 GPRESSURE: 47169000 148.152 -21.3743 271.574 -86.1092 317.033 118.295 118.24 156.488 379.358 PRESSAVG: 47169000 -69.8374 39.9897 28.7568 39.9897 60.5801 19.3648 28.7568 19.3648 -13.9109 GPRESSAVG: 47169000 -68.0987 37.4035 29.6293 38.9282 61.1249 20.6506 30.3678 17.2732 -12.2069 TIMING: 47169000 CPU: 52701.2, 0.00842523/step Wall: 52701.2, 0.00842523/step, 6.62551 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47169000 1921.9067 10415.8999 6834.0114 91.5971 -67805.1161 -549.4581 0.0000 0.0000 21776.6729 -27314.4862 307.7372 -49091.1591 -27138.7769 309.6765 242.5094 281.5144 309557.1082 -7.7227 -6.3935 PRESSURE: 47169500 552.016 380.173 126.52 380.173 -313.439 408.148 126.52 408.148 -666.061 GPRESSURE: 47169500 410.521 259.671 56.1243 411.981 -283.8 332.76 70.2505 275.333 -469.127 PRESSAVG: 47169500 -41.2723 4.90417 4.23736 4.90417 -17.595 18.4421 4.23736 18.4421 -19.2068 GPRESSAVG: 47169500 -42.5988 4.44739 2.64591 4.50379 -16.6712 16.8047 5.13739 17.7828 -20.1851 TIMING: 47169500 CPU: 52705.4, 0.00836648/step Wall: 52705.4, 0.00836647/step, 6.57814 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47169500 1901.6529 10390.8514 6845.7806 89.6949 -67929.5827 -515.4987 0.0000 0.0000 21953.5448 -27263.5568 310.2366 -49217.1015 -27090.5519 309.3075 -142.4943 -114.1353 310576.1863 -26.0247 -26.4850 LDB: ============= START OF LOAD BALANCING ============== 52711 LDB: ============== END OF LOAD BALANCING =============== 52711 LDB: =============== DONE WITH MIGRATION ================ 52711 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52711.3 LDB: Largest compute 754 load 0.038583 is 13.0% of average load 0.297192 LDB: Average compute 0.010212 is 3.4% of average load 0.297192 LDB: TIME 52711.3 LOAD: AVG 0.297192 MAX 0.32622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52711.3 LOAD: AVG 0.297192 MAX 0.32622 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52711.3 LOAD: AVG 0.297192 MAX 0.313453 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52711.3 LDB: =============== DONE WITH MIGRATION ================ 52711.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47170000 WRITING COORDINATES TO RESTART FILE AT STEP 47170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47170000 109.337 -459.122 -88.0176 -459.122 71.2865 -310.59 -88.0176 -310.59 -125.29 GPRESSURE: 47170000 201.653 -373.521 -101.754 -411.749 105.025 -351.451 34.3673 -208.004 -169.992 PRESSAVG: 47170000 53.1785 7.72039 10.9887 7.72039 -16.308 -16.0016 10.9887 -16.0016 -12.004 GPRESSAVG: 47170000 54.5057 10.5746 12.93 3.6687 -15.3074 -18.1398 8.71961 -15.9282 -12.2677 TIMING: 47170000 CPU: 52709.6, 0.00842411/step Wall: 52709.6, 0.00842412/step, 6.62229 hours remaining, 3852.199219 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: 47170000 1877.1233 10417.9023 6847.6262 82.9179 -67904.1222 -642.7686 0.0000 0.0000 22048.5623 -27272.7590 311.5794 -49321.3212 -27105.9882 310.2648 18.4445 45.5621 311840.5188 8.2888 8.9769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47170000 PRESSURE: 47170500 -199.875 -291.008 -190.258 -291.008 -142.312 -262.545 -190.258 -262.545 -426.499 GPRESSURE: 47170500 -233.06 -55.62 -153.962 -271.453 12.0032 -137.169 -45.5582 -399.481 -384.642 PRESSAVG: 47170500 4.65035 -49.4191 21.2379 -49.4191 -2.6587 -30.231 21.2379 -30.231 -18.1685 GPRESSAVG: 47170500 6.60445 -50.0468 20.6352 -46.6762 -2.15259 -30.7581 18.6652 -32.5879 -16.2899 TIMING: 47170500 CPU: 52713.8, 0.00843959/step Wall: 52713.8, 0.00843959/step, 6.63328 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47170500 1936.5682 10367.0855 6824.8987 78.0763 -67986.8411 -605.9140 0.0000 0.0000 22028.7507 -27357.3757 311.2994 -49386.1264 -27187.3306 310.3045 -256.2287 -201.8994 310508.7928 -5.3923 -3.9460 PRESSURE: 47171000 371.68 219.837 -94.7954 219.837 -198.524 -335.834 -94.7954 -335.834 416.549 GPRESSURE: 47171000 371.521 233.685 -63.5121 167.973 -210.034 -361.73 -81.4457 -164.562 436.878 PRESSAVG: 47171000 9.05675 33.0614 -7.2112 33.0614 40.4578 -50.6322 -7.2112 -50.6322 10.1963 GPRESSAVG: 47171000 9.32771 33.1704 -5.90766 31.0019 38.8136 -49.8598 -6.77952 -48.8831 11.6847 TIMING: 47171000 CPU: 52718, 0.00844109/step Wall: 52718, 0.00844109/step, 6.63329 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47171000 1820.1140 10338.6202 6873.9299 84.1425 -67795.3606 -698.9888 0.0000 0.0000 21977.6889 -27399.8539 310.5778 -49377.5428 -27230.8841 309.5033 196.5681 199.4546 310745.2274 19.9036 19.9420 PRESSURE: 47171500 -224.371 -185.383 251.528 -185.383 104.396 -74.1994 251.528 -74.1994 287.648 GPRESSURE: 47171500 -182.914 -211.417 106.519 -29.3603 74.0442 -102.667 112.598 19.2343 303.166 PRESSAVG: 47171500 -10.5268 -7.78178 43.9572 -7.78178 27.7531 -9.90941 43.9572 -9.90941 -12.2143 GPRESSAVG: 47171500 -8.24744 -6.39966 43.9959 -5.72526 27.4986 -7.37993 44.7521 -12.6363 -12.2916 TIMING: 47171500 CPU: 52722.3, 0.00843097/step Wall: 52722.3, 0.00843097/step, 6.62417 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47171500 1901.9071 10348.9132 6898.2845 98.6087 -67863.2999 -569.7875 0.0000 0.0000 21859.6264 -27325.7474 308.9094 -49185.3738 -27155.6591 309.1572 55.8911 64.7656 311799.0976 1.6707 2.3199 LDB: ============= START OF LOAD BALANCING ============== 52724.5 LDB: ============== END OF LOAD BALANCING =============== 52724.5 LDB: =============== DONE WITH MIGRATION ================ 52724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52724.8 LDB: Largest compute 754 load 0.041077 is 13.9% of average load 0.296548 LDB: Average compute 0.010221 is 3.4% of average load 0.296548 LDB: TIME 52724.8 LOAD: AVG 0.296548 MAX 0.315167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52724.8 LOAD: AVG 0.296548 MAX 0.315167 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52724.8 LOAD: AVG 0.296548 MAX 0.312158 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52724.8 LDB: =============== DONE WITH MIGRATION ================ 52724.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47172000 -719.491 193.698 -2.50778 193.698 -175.182 56.9663 -2.50778 56.9663 96.2436 GPRESSURE: 47172000 -605.444 65.363 67.3671 24.8485 -8.13013 209.084 -74.6274 1.02798 -81.3701 PRESSAVG: 47172000 -1.91538 23.0196 -34.4064 23.0196 53.5244 -9.91825 -34.4064 -9.91825 12.6119 GPRESSAVG: 47172000 -1.03408 24.3319 -32.9413 22.2021 56.1595 -9.51917 -34.2051 -11.6522 14.1125 TIMING: 47172000 CPU: 52726.5, 0.00843005/step Wall: 52726.5, 0.00843005/step, 6.62227 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47172000 1826.4607 10338.5753 6914.9944 100.1953 -67974.4825 -605.6904 0.0000 0.0000 21877.3680 -27522.5792 309.1601 -49399.9472 -27346.1646 310.5299 -266.1430 -231.6482 311413.5623 21.4070 23.0793 PRESSURE: 47172500 654.62 81.8061 146.646 81.8061 323.029 -524.991 146.646 -524.991 104.781 GPRESSURE: 47172500 612.357 -78.3393 102.905 -122.233 181.144 -443.273 90.6638 -307.103 293.925 PRESSAVG: 47172500 -39.2537 16.6658 72.0026 16.6658 -40.6916 39.0012 72.0026 39.0012 -24.8682 GPRESSAVG: 47172500 -40.8338 15.8325 71.4812 16.7482 -41.3132 37.6311 72.9405 40.9841 -22.3901 TIMING: 47172500 CPU: 52730.7, 0.00836285/step Wall: 52730.7, 0.00836285/step, 6.56832 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47172500 1819.2191 10418.1201 6822.1752 101.3215 -67762.0315 -407.7035 0.0000 0.0000 21699.5837 -27309.3153 306.6478 -49008.8989 -27139.8905 309.1243 360.8098 362.4756 312346.4132 -34.9378 -34.8457 PRESSURE: 47173000 -475.315 -77.6531 -109.962 -77.6531 -468.756 -111.808 -109.962 -111.808 -506.719 GPRESSURE: 47173000 -442.711 84.6977 -35.7019 -101.348 -386.221 -155.062 -148.574 -174.062 -524.432 PRESSAVG: 47173000 12.6671 -21.9385 60.6351 -21.9385 -0.146077 -8.28985 60.6351 -8.28985 8.58875 GPRESSAVG: 47173000 11.3101 -24.1647 61.1443 -18.751 0.761632 -9.51666 60.8114 -7.49206 6.85545 TIMING: 47173000 CPU: 52734.8, 0.00838552/step Wall: 52734.8, 0.00838552/step, 6.58496 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47173000 1839.4507 10260.8273 6856.0931 76.2765 -67771.7167 -740.5163 0.0000 0.0000 21870.7719 -27608.8135 309.0669 -49479.5854 -27430.4290 308.8985 -483.5967 -451.1213 311211.6518 7.0366 6.3091 LDB: ============= START OF LOAD BALANCING ============== 52737.9 LDB: ============== END OF LOAD BALANCING =============== 52737.9 LDB: =============== DONE WITH MIGRATION ================ 52737.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52738.3 LDB: Largest compute 2942 load 0.039828 is 13.4% of average load 0.297013 LDB: Average compute 0.010190 is 3.4% of average load 0.297013 LDB: TIME 52738.3 LOAD: AVG 0.297013 MAX 0.320822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52738.3 LOAD: AVG 0.297013 MAX 0.320822 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52738.3 LOAD: AVG 0.297013 MAX 0.313208 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52738.3 LDB: =============== DONE WITH MIGRATION ================ 52738.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47173500 -315.912 8.78568 -409.637 8.78568 -533.383 386.077 -409.637 386.077 129.546 GPRESSURE: 47173500 -393.486 10.0547 -467.628 -145.038 -353.17 281.668 -323.293 422.237 111.725 PRESSAVG: 47173500 -27.7781 -30.8959 19.2984 -30.8959 45.8051 47.8819 19.2984 47.8819 -24.9794 GPRESSAVG: 47173500 -29.0737 -27.0968 19.9332 -35.2735 45.1474 50.6123 18.3443 47.0732 -24.8729 TIMING: 47173500 CPU: 52739.1, 0.00842098/step Wall: 52739.1, 0.00842098/step, 6.61164 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47173500 1862.9947 10311.2136 6877.0152 80.4439 -67704.3170 -596.0975 0.0000 0.0000 22099.3976 -27069.3495 312.2977 -49168.7471 -26899.5016 309.6174 -239.9165 -211.6439 312474.8465 -2.3175 -2.9331 PRESSURE: 47174000 -133.479 -210.041 94.4801 -210.041 134.673 -254.812 94.4801 -254.812 534.981 GPRESSURE: 47174000 -2.85962 -100.176 176.523 -158.876 44.1242 -392.854 53.0612 -170.666 552.579 PRESSAVG: 47174000 -24.3848 -1.37565 22.6673 -1.37565 53.422 117.032 22.6673 117.032 -15.435 GPRESSAVG: 47174000 -23.5299 -1.96611 22.218 2.48741 51.9759 116.116 21.7426 116.599 -14.1707 TIMING: 47174000 CPU: 52743.3, 0.0085003/step Wall: 52743.3, 0.0085003/step, 6.67274 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47174000 1873.2711 10338.5206 6883.0136 78.7376 -67736.2714 -564.5841 0.0000 0.0000 22115.5526 -27011.7600 312.5260 -49127.3126 -26840.7768 311.8770 178.7250 197.9479 310931.2148 4.5341 4.7584 PRESSURE: 47174500 68.0973 325.053 82.0359 325.053 306.686 252.681 82.0359 252.681 727.413 GPRESSURE: 47174500 170.478 325.98 82.8046 195.852 320.254 350.086 -9.78928 59.2132 683.767 PRESSAVG: 47174500 -64.7106 -50.3571 66.772 -50.3571 46.4691 50.1258 66.772 50.1258 11.2341 GPRESSAVG: 47174500 -67.6826 -53.6148 65.5726 -51.4433 48.7573 51.1663 65.0339 48.7279 9.61764 TIMING: 47174500 CPU: 52747.5, 0.00848184/step Wall: 52747.5, 0.00848184/step, 6.65707 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47174500 1819.8425 10372.0340 6846.8367 83.8217 -67483.1929 -631.9312 0.0000 0.0000 21685.8936 -27306.6957 306.4543 -48992.5892 -27145.6209 310.3613 367.3988 391.4996 311530.3673 -2.3358 -3.1026 LDB: ============= START OF LOAD BALANCING ============== 52751.5 LDB: ============== END OF LOAD BALANCING =============== 52751.5 LDB: =============== DONE WITH MIGRATION ================ 52751.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52751.8 LDB: Largest compute 2951 load 0.038171 is 12.8% of average load 0.297276 LDB: Average compute 0.010207 is 3.4% of average load 0.297276 LDB: TIME 52751.8 LOAD: AVG 0.297276 MAX 0.322721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52751.8 LOAD: AVG 0.297276 MAX 0.322721 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52751.8 LOAD: AVG 0.297276 MAX 0.312394 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52751.8 LDB: =============== DONE WITH MIGRATION ================ 52751.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47175000 WRITING COORDINATES TO RESTART FILE AT STEP 47175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47175000 853.807 -199.209 -263.309 -199.209 559.493 250.193 -263.309 250.193 159.332 GPRESSURE: 47175000 909.156 -213.512 -209.857 -164.894 474.568 436.809 -434.21 49.5032 194.342 PRESSAVG: 47175000 -106.848 -103.307 19.6761 -103.307 79.5276 28.6033 19.6761 28.6033 -2.55181 GPRESSAVG: 47175000 -104.939 -102.94 19.9467 -102.959 77.6804 28.8738 21.4769 30.6001 -4.65784 TIMING: 47175000 CPU: 52751.8, 0.0084457/step Wall: 52751.8, 0.0084457/step, 6.62753 hours remaining, 3852.199219 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: 47175000 1821.8402 10294.4317 6835.7362 96.7364 -67900.7680 -481.5211 0.0000 0.0000 22146.3286 -27187.2161 312.9610 -49333.5446 -27018.2573 310.1608 524.2106 526.0219 311622.8954 -9.9573 -10.6387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47175000 PRESSURE: 47175500 556.457 124.308 -386.03 124.308 -436.012 34.7882 -386.03 34.7882 3.85282 GPRESSURE: 47175500 584.491 112.75 -141.353 8.77642 -334.714 77.7229 -274.337 -83.2823 -64.4252 PRESSAVG: 47175500 16.0653 -53.5891 4.596 -53.5891 36.3755 8.15905 4.596 8.15905 30.0708 GPRESSAVG: 47175500 16.5654 -52.8919 4.76543 -54.2206 37.7759 8.04225 3.84703 5.88639 28.7947 TIMING: 47175500 CPU: 52756, 0.00845089/step Wall: 52756, 0.00845089/step, 6.63043 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47175500 1834.2495 10291.1588 6889.8865 73.2129 -67836.4743 -335.8059 0.0000 0.0000 21905.7583 -27178.0143 309.5613 -49083.7725 -27003.5304 310.5000 41.4327 61.7841 311918.3450 27.5039 27.7120 PRESSURE: 47176000 22.1376 -22.0227 165.494 -22.0227 -886.279 60.9203 165.494 60.9203 -328.845 GPRESSURE: 47176000 204.301 -54.8409 361.989 -40.0514 -897.471 28.1133 182.761 40.7197 -365.452 PRESSAVG: 47176000 -4.00166 -75.1819 17.3214 -75.1819 7.2911 35.8629 17.3214 35.8629 -7.4596 GPRESSAVG: 47176000 -3.72188 -75.045 18.8666 -76.8962 9.04985 34.439 18.0563 36.0055 -7.24341 TIMING: 47176000 CPU: 52760.2, 0.00848506/step Wall: 52760.2, 0.00848506/step, 6.65606 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47176000 1896.6140 10281.1000 6873.7900 78.8152 -67223.1328 -981.5423 0.0000 0.0000 21846.9387 -27227.4171 308.7301 -49074.3559 -27064.6718 309.7660 -397.6621 -352.8740 310632.4314 -1.3901 -0.6385 LDB: ============= START OF LOAD BALANCING ============== 52765 LDB: ============== END OF LOAD BALANCING =============== 52765 LDB: =============== DONE WITH MIGRATION ================ 52765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52765.3 LDB: Largest compute 754 load 0.039281 is 13.2% of average load 0.296756 LDB: Average compute 0.010218 is 3.4% of average load 0.296756 LDB: TIME 52765.3 LOAD: AVG 0.296756 MAX 0.31908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52765.3 LOAD: AVG 0.296756 MAX 0.31908 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52765.3 LOAD: AVG 0.296756 MAX 0.311922 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52765.3 LDB: =============== DONE WITH MIGRATION ================ 52765.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47176500 423.855 -104.526 247.866 -104.526 -25.1399 315.848 247.866 315.848 -68.0884 GPRESSURE: 47176500 485.379 -180.809 236.507 6.38172 60.7998 287.456 412.124 419.623 -134.32 PRESSAVG: 47176500 4.0786 -28.7309 41.7303 -28.7309 33.9665 25.0989 41.7303 25.0989 9.38885 GPRESSAVG: 47176500 4.2838 -28.6075 41.3173 -28.2937 34.1375 23.8491 41.5201 26.417 8.53588 TIMING: 47176500 CPU: 52764.5, 0.00842635/step Wall: 52764.5, 0.00842635/step, 6.60883 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47176500 1885.7679 10341.0107 6761.1426 87.6602 -67622.3562 -687.1160 0.0000 0.0000 22018.4657 -27215.4251 311.1541 -49233.8907 -27035.1100 309.9964 110.2090 137.2866 310475.6297 15.8113 15.6524 PRESSURE: 47177000 81.8201 -243.549 483.504 -243.549 -176.344 9.01421 483.504 9.01421 352.604 GPRESSURE: 47177000 109.187 -87.1947 452.142 -213.726 -138.99 -69.4223 226.691 169.455 416.957 PRESSAVG: 47177000 42.1313 -0.127138 86.5415 -0.127138 -8.74109 46.0635 86.5415 46.0635 -11.0435 GPRESSAVG: 47177000 42.9191 0.470305 85.7354 -0.0747192 -9.22753 46.6203 87.5822 47.5717 -10.6193 TIMING: 47177000 CPU: 52768.7, 0.00845703/step Wall: 52768.7, 0.00845703/step, 6.63172 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47177000 1843.6948 10326.6158 6876.7149 78.8338 -67494.1122 -729.1426 0.0000 0.0000 21951.7853 -27145.6101 310.2118 -49097.3954 -26978.2288 310.8228 86.0267 129.0513 311238.7880 7.4489 7.6908 PRESSURE: 47177500 77.3935 -327.441 168.119 -327.441 162.12 -43.2274 168.119 -43.2274 -193.478 GPRESSURE: 47177500 266.455 -106.389 188.792 -325.332 60.0959 -126.258 355.698 -100.644 -157.54 PRESSAVG: 47177500 -11.8744 -59.9443 -3.07522 -59.9443 -40.8627 26.098 -3.07522 26.098 19.8648 GPRESSAVG: 47177500 -13.7428 -61.9036 -2.15616 -59.7655 -42.3138 27.1518 -2.9652 23.7199 21.3023 TIMING: 47177500 CPU: 52772.9, 0.00842126/step Wall: 52772.9, 0.00842126/step, 6.6025 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47177500 1880.2509 10310.4977 6864.6013 94.0715 -67683.7710 -716.8123 0.0000 0.0000 21900.6939 -27350.4680 309.4898 -49251.1618 -27180.6774 310.2229 15.3453 56.3370 311829.6233 -10.9574 -11.5847 LDB: ============= START OF LOAD BALANCING ============== 52778.5 LDB: ============== END OF LOAD BALANCING =============== 52778.5 LDB: =============== DONE WITH MIGRATION ================ 52778.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52778.8 LDB: Largest compute 3059 load 0.040673 is 13.7% of average load 0.297059 LDB: Average compute 0.010212 is 3.4% of average load 0.297059 LDB: TIME 52778.8 LOAD: AVG 0.297059 MAX 0.319195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52778.8 LOAD: AVG 0.297059 MAX 0.319195 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52778.8 LOAD: AVG 0.297059 MAX 0.313297 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52778.8 LDB: =============== DONE WITH MIGRATION ================ 52778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47178000 -44.39 162.196 -156.106 162.196 -244.469 -20.7328 -156.106 -20.7328 -375.677 GPRESSURE: 47178000 99.177 205.824 -53.1822 -1.29194 -218.207 -115.931 -174.619 -3.55985 -474.225 PRESSAVG: 47178000 77.8233 -38.765 12.1592 -38.765 -39.4747 -11.7936 12.1592 -11.7936 19.6413 GPRESSAVG: 47178000 78.3733 -40.4728 12.2164 -37.7423 -39.5899 -12.5667 11.8838 -11.3741 21.1093 TIMING: 47178000 CPU: 52777.1, 0.00843719/step Wall: 52777.1, 0.00843718/step, 6.61381 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47178000 1864.5268 10284.8107 6858.2968 73.6659 -67764.2551 -610.7507 0.0000 0.0000 21641.8556 -27651.8501 305.8320 -49293.7057 -27492.8479 308.0590 -221.5119 -197.7517 310927.8218 19.3300 19.9642 PRESSURE: 47178500 166.999 -117.974 271.46 -117.974 -209.647 381.995 271.46 381.995 125.049 GPRESSURE: 47178500 227.579 -138.532 140.991 -190.045 -151.182 209.506 292.253 400.107 100.984 PRESSAVG: 47178500 46.309 -24.1116 23.7372 -24.1116 -72.3954 102.152 23.7372 102.152 -2.27866 GPRESSAVG: 47178500 45.8053 -23.4174 24.6129 -22.2421 -72.1153 102.693 21.7766 104.34 -1.88281 TIMING: 47178500 CPU: 52781.3, 0.00834863/step Wall: 52781.3, 0.00834863/step, 6.54324 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47178500 1813.3884 10321.7192 6847.0334 76.4881 -67727.7056 -628.5345 0.0000 0.0000 21947.8241 -27349.7870 310.1558 -49297.6111 -27175.1019 308.4825 27.4671 59.1271 311264.1248 -9.4550 -9.3976 PRESSURE: 47179000 453.121 164.418 -417.843 164.418 164.123 32.0258 -417.843 32.0258 -285.233 GPRESSURE: 47179000 358.638 161.961 -559.671 15.1445 146.048 32.1852 -311.267 -101.363 -129.908 PRESSAVG: 47179000 18.3336 45.9221 79.6152 45.9221 65.0719 59.6572 79.6152 59.6572 2.71999 GPRESSAVG: 47179000 18.7835 45.3892 79.1097 46.2313 65.8493 60.7998 79.8312 59.9874 2.66325 TIMING: 47179000 CPU: 52785.5, 0.00836847/step Wall: 52785.5, 0.00836847/step, 6.55763 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47179000 1887.4373 10216.6195 6818.8217 80.6180 -67740.5859 -575.0629 0.0000 0.0000 22018.7709 -27293.3815 311.1584 -49312.1524 -27122.4690 309.8056 110.6706 124.9259 311006.3024 28.7085 29.0987 PRESSURE: 47179500 145.585 0.799803 -14.1225 0.799803 -251.007 35.3202 -14.1225 35.3202 248.537 GPRESSURE: 47179500 182.662 -101.235 35.5375 -16.537 -223.32 -125.47 -35.3595 52.6074 242.92 PRESSAVG: 47179500 46.0567 15.8461 37.8594 15.8461 -48.3833 31.4088 37.8594 31.4088 -10.2375 GPRESSAVG: 47179500 47.7188 15.3557 38.8102 14.1978 -48.8694 32.6914 37.1059 31.1926 -9.62582 TIMING: 47179500 CPU: 52789.7, 0.00839757/step Wall: 52789.7, 0.00839757/step, 6.57926 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47179500 1864.5958 10257.8662 6839.3772 77.0136 -68029.3135 -598.5577 0.0000 0.0000 22025.2596 -27563.7588 311.2501 -49589.0184 -27387.0672 309.5046 47.7050 67.4206 310959.1231 -4.1880 -3.5921 LDB: ============= START OF LOAD BALANCING ============== 52791.9 LDB: ============== END OF LOAD BALANCING =============== 52791.9 LDB: =============== DONE WITH MIGRATION ================ 52791.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52792.2 LDB: Largest compute 3055 load 0.040343 is 13.5% of average load 0.297802 LDB: Average compute 0.010233 is 3.4% of average load 0.297802 LDB: TIME 52792.2 LOAD: AVG 0.297802 MAX 0.318956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52792.2 LOAD: AVG 0.297802 MAX 0.318956 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52792.2 LOAD: AVG 0.297802 MAX 0.313912 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52792.2 LDB: =============== DONE WITH MIGRATION ================ 52792.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47180000 WRITING COORDINATES TO RESTART FILE AT STEP 47180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47180000 489.6 -182.294 120.361 -182.294 -466.368 43.2947 120.361 43.2947 122.198 GPRESSURE: 47180000 412.775 -161.566 -31.8187 -35.5541 -391.764 116.179 -115.469 -15.1406 169.694 PRESSAVG: 47180000 -42.6661 -29.3106 52.087 -29.3106 15.398 12.305 52.087 12.305 -2.4079 GPRESSAVG: 47180000 -42.7708 -29.6314 51.6492 -27.8229 14.2649 12.895 54.412 12.6402 -0.477395 TIMING: 47180000 CPU: 52793.9, 0.00848614/step Wall: 52793.9, 0.00848614/step, 6.64748 hours remaining, 3852.199219 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: 47180000 1832.8227 10420.9196 6848.6717 74.0367 -67808.2563 -710.4690 0.0000 0.0000 21928.4406 -27413.8340 309.8819 -49342.2746 -27254.1310 308.7692 48.4767 63.5683 309706.7533 -9.8920 -9.6611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47180000 PRESSURE: 47180500 -287.159 -334.756 -18.6594 -334.756 -337.311 220.213 -18.6594 220.213 -285.595 GPRESSURE: 47180500 -263.075 -324.32 8.79861 -68.562 -351.154 336.497 -113.396 99.7505 -198.307 PRESSAVG: 47180500 -5.35732 -42.719 14.166 -42.719 4.87652 43.3595 14.166 43.3595 49.3758 GPRESSAVG: 47180500 -6.05876 -41.5301 13.6293 -44.4675 3.47996 42.3685 13.4647 42.9261 48.6736 TIMING: 47180500 CPU: 52798.1, 0.00841927/step Wall: 52798.1, 0.00841927/step, 6.59393 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47180500 1929.0550 10244.5101 6864.4918 91.0809 -67700.9568 -678.8969 0.0000 0.0000 21909.1345 -27341.5814 309.6090 -49250.7159 -27171.1705 309.8449 -303.3549 -270.8451 311808.1034 16.2983 15.3649 PRESSURE: 47181000 -122.672 -46.9553 -107.313 -46.9553 -472.104 368.182 -107.313 368.182 -445.202 GPRESSURE: 47181000 -93.213 -35.3985 -2.71978 -197.329 -359.119 316.555 -123.412 519.809 -517.615 PRESSAVG: 47181000 53.3553 34.0143 8.87049 34.0143 -57.5376 32.1821 8.87049 32.1821 -19.5095 GPRESSAVG: 47181000 53.3509 32.342 8.62792 33.0673 -54.2636 31.5105 8.57349 34.8921 -21.601 TIMING: 47181000 CPU: 52802.3, 0.00835782/step Wall: 52802.3, 0.00835781/step, 6.54463 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47181000 1931.6098 10430.3158 6838.8161 90.8340 -67967.1876 -657.9784 0.0000 0.0000 21632.5136 -27701.0766 305.7000 -49333.5903 -27530.5685 309.3332 -346.6595 -323.3156 310807.7778 -7.8973 -7.5045 LDB: ============= START OF LOAD BALANCING ============== 52805.4 LDB: ============== END OF LOAD BALANCING =============== 52805.4 LDB: =============== DONE WITH MIGRATION ================ 52805.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52805.7 LDB: Largest compute 952 load 0.040385 is 13.6% of average load 0.297765 LDB: Average compute 0.010252 is 3.4% of average load 0.297765 LDB: TIME 52805.7 LOAD: AVG 0.297765 MAX 0.318766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52805.7 LOAD: AVG 0.297765 MAX 0.318766 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52805.7 LOAD: AVG 0.297765 MAX 0.314056 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52805.7 LDB: =============== DONE WITH MIGRATION ================ 52805.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47181500 352.839 70.6534 165.086 70.6534 -405.699 260.696 165.086 260.696 123.366 GPRESSURE: 47181500 276.994 235.482 15.6763 -100.64 -134.758 336.938 110.924 403.962 31.6613 PRESSAVG: 47181500 49.7761 55.6188 -0.597487 55.6188 -72.1705 16.968 -0.597487 16.968 14.901 GPRESSAVG: 47181500 51.034 58.0553 -0.112946 55.3096 -73.6157 18.0812 -1.37859 18.3877 13.395 TIMING: 47181500 CPU: 52806.5, 0.00844486/step Wall: 52806.5, 0.00844486/step, 6.61162 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47181500 1857.9926 10354.6473 6844.9182 85.9839 -67893.2088 -780.8341 0.0000 0.0000 21996.9465 -27533.5543 310.8500 -49530.5008 -27361.3743 309.1144 23.5018 57.9657 310385.7598 -2.4978 -3.0622 PRESSURE: 47182000 536.711 -117.968 65.8112 -117.968 389.932 -243.455 65.8112 -243.455 175.712 GPRESSURE: 47182000 433.916 -25.9215 26.0487 -92.4076 423.601 -327.207 271.215 -237.77 191.676 PRESSAVG: 47182000 3.13048 48.7383 -8.84632 48.7383 -19.5886 26.2342 -8.84632 26.2342 -11.6277 GPRESSAVG: 47182000 3.19718 48.5982 -10.0837 49.5921 -20.7028 27.0283 -7.82143 26.6296 -11.4947 TIMING: 47182000 CPU: 52810.7, 0.00838407/step Wall: 52810.7, 0.00838407/step, 6.56287 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47182000 1854.4454 10478.6914 6825.1212 70.4188 -68108.4519 -381.0647 0.0000 0.0000 21642.5325 -27618.3073 305.8416 -49260.8398 -27448.6367 309.5721 367.4518 349.7308 310474.6088 -9.3619 -9.6668 PRESSURE: 47182500 217.56 -188.079 -116.761 -188.079 8.10294 377.9 -116.761 377.9 205.651 GPRESSURE: 47182500 329.483 -331.588 -202.147 -254.648 -113.423 268.901 -502.855 295.552 223.642 PRESSAVG: 47182500 29.882 15.5189 7.15121 15.5189 -53.7565 27.0847 7.15121 27.0847 12.5394 GPRESSAVG: 47182500 28.9 14.8888 7.58333 14.8055 -53.4375 25.9251 6.99947 26.7961 11.7854 TIMING: 47182500 CPU: 52814.9, 0.00841102/step Wall: 52814.9, 0.00841102/step, 6.58279 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47182500 1843.1119 10308.9024 6848.7031 83.7989 -68033.2844 -702.7523 0.0000 0.0000 22122.5094 -27529.0110 312.6244 -49651.5204 -27350.5517 309.4499 143.7711 146.5675 309298.7430 -3.7784 -4.2507 LDB: ============= START OF LOAD BALANCING ============== 52818.8 LDB: ============== END OF LOAD BALANCING =============== 52818.8 LDB: =============== DONE WITH MIGRATION ================ 52818.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52819.2 LDB: Largest compute 754 load 0.040669 is 13.6% of average load 0.298794 LDB: Average compute 0.010270 is 3.4% of average load 0.298794 LDB: TIME 52819.2 LOAD: AVG 0.298794 MAX 0.323646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52819.2 LOAD: AVG 0.298794 MAX 0.323646 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52819.2 LOAD: AVG 0.298794 MAX 0.314811 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52819.2 LDB: =============== DONE WITH MIGRATION ================ 52819.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47183000 498.703 101.995 346.985 101.995 -244.654 -111.254 346.985 -111.254 716.037 GPRESSURE: 47183000 385.322 -104.81 432.195 253.753 -36.6642 -306.232 543.452 -121.122 694.247 PRESSAVG: 47183000 67.1518 9.22095 34.9634 9.22095 -70.4046 44.105 34.9634 44.105 -5.55126 GPRESSAVG: 47183000 65.5221 9.58183 34.9646 10.336 -70.755 43.133 36.4889 43.0227 -3.52259 TIMING: 47183000 CPU: 52819.1, 0.00841533/step Wall: 52819.1, 0.00841533/step, 6.585 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47183000 1882.9290 10419.2662 6815.3099 79.9574 -67940.2415 -618.9894 0.0000 0.0000 21905.0814 -27456.6871 309.5518 -49361.7685 -27292.0904 309.5591 323.3621 347.6351 310617.4208 -2.9347 -2.9185 PRESSURE: 47183500 -506.747 -60.7141 53.279 -60.7141 -594.712 185.785 53.279 185.785 -248.581 GPRESSURE: 47183500 -524.378 104.618 -19.9681 175.893 -500.256 104.432 -24.6766 -38.1378 -247.918 PRESSAVG: 47183500 -31.3504 59.6695 67.1214 59.6695 45.968 17.8875 67.1214 17.8875 1.66868 GPRESSAVG: 47183500 -29.0343 60.0294 66.2256 59.5782 46.96 18.1933 66.8229 16.2089 0.0408963 TIMING: 47183500 CPU: 52823.3, 0.00837416/step Wall: 52823.3, 0.00837416/step, 6.55162 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47183500 1863.8507 10339.9220 6789.2273 79.7012 -67688.7260 -633.7612 0.0000 0.0000 21886.8410 -27362.9450 309.2940 -49249.7861 -27191.4178 310.4622 -450.0134 -424.1838 312263.4981 5.4287 5.9889 PRESSURE: 47184000 -67.2296 -10.722 -5.8279 -10.722 -431.783 44.7692 -5.8279 44.7692 125.256 GPRESSURE: 47184000 -59.3617 106.481 138.076 -102.918 -285.173 79.7623 188.913 55.3584 15.379 PRESSAVG: 47184000 83.7825 -2.67048 23.6624 -2.67048 -32.4546 9.37671 23.6624 9.37671 27.1639 GPRESSAVG: 47184000 83.4846 -1.36718 25.1295 -2.35202 -32.5718 10.5683 26.1067 9.24782 26.268 TIMING: 47184000 CPU: 52827.6, 0.00849987/step Wall: 52827.6, 0.00849986/step, 6.64878 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47184000 1781.1887 10155.7429 6785.4797 83.6795 -67666.0299 -818.1658 0.0000 0.0000 21952.7568 -27725.3480 310.2255 -49678.1048 -27549.7815 308.3943 -124.5856 -109.7186 310565.2567 26.1639 25.7269 LDB: ============= START OF LOAD BALANCING ============== 52832.3 LDB: ============== END OF LOAD BALANCING =============== 52832.3 LDB: =============== DONE WITH MIGRATION ================ 52832.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52832.7 LDB: Largest compute 143 load 0.040575 is 13.7% of average load 0.297219 LDB: Average compute 0.010226 is 3.4% of average load 0.297219 LDB: TIME 52832.7 LOAD: AVG 0.297219 MAX 0.322799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52832.7 LOAD: AVG 0.297219 MAX 0.322799 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52832.7 LOAD: AVG 0.297219 MAX 0.313489 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52832.7 LDB: =============== DONE WITH MIGRATION ================ 52832.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47184500 -237.69 111.244 -269.268 111.244 -607.471 -25.7802 -269.268 -25.7802 -70.5314 GPRESSURE: 47184500 -255.071 134.562 -176.139 314.505 -699.14 151.063 -299.789 -145.783 58.1363 PRESSAVG: 47184500 10.9212 29.7129 -58.2779 29.7129 -15.079 -72.4067 -58.2779 -72.4067 -3.75576 GPRESSAVG: 47184500 10.6503 30.0561 -58.2089 30.3227 -15.5676 -72.4491 -57.4718 -73.2536 -2.91603 TIMING: 47184500 CPU: 52831.8, 0.00844264/step Wall: 52831.8, 0.00844264/step, 6.60285 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47184500 1816.0521 10372.1244 6758.2710 75.4507 -67656.4128 -717.9632 0.0000 0.0000 21947.6152 -27404.8627 310.1528 -49352.4779 -27228.8394 309.0059 -305.2307 -298.6916 311534.3559 -2.6378 -2.6111 WRITING COORDINATES TO DCD FILE AT STEP 47185000 WRITING COORDINATES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47185000 309.402 -185.819 -436.627 -185.819 -614.582 8.71524 -436.627 8.71524 -427.377 GPRESSURE: 47185000 323.532 -271.963 -444.246 -272.846 -579.029 251.369 -309.369 -80.3006 -443.536 PRESSAVG: 47185000 35.454 -28.1106 -15.3798 -28.1106 -35.3815 -24.5668 -15.3798 -24.5668 -10.302 GPRESSAVG: 47185000 37.1291 -27.3962 -17.2441 -30.2324 -37.4736 -25.134 -14.6862 -25.6797 -9.76996 TIMING: 47185000 CPU: 52836, 0.00843102/step Wall: 52836, 0.00843102/step, 6.59259 hours remaining, 3852.199219 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: 47185000 1843.7046 10307.7118 6827.1720 80.8210 -67965.2547 -676.2395 0.0000 0.0000 21944.1964 -27637.8885 310.1045 -49582.0849 -27456.5338 309.4389 -244.1855 -233.0110 310948.6665 -3.4098 -3.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47185000 PRESSURE: 47185500 48.6348 29.4146 39.8503 29.4146 -491.586 115.446 39.8503 115.446 495.928 GPRESSURE: 47185500 -2.35587 1.97835 -217.641 -59.683 -295.99 142.442 0.663307 214.508 419.377 PRESSAVG: 47185500 57.9696 -16.3533 -12.136 -16.3533 -52.1729 -46.5808 -12.136 -46.5808 22.8174 GPRESSAVG: 47185500 56.7576 -15.2894 -11.1885 -16.4761 -52.6386 -46.6423 -10.2256 -46.9642 21.9716 TIMING: 47185500 CPU: 52840.2, 0.00842264/step Wall: 52840.2, 0.00842264/step, 6.58487 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47185500 1848.0978 10354.5613 6840.7238 89.8424 -67704.0507 -775.3831 0.0000 0.0000 21764.2746 -27581.9339 307.5620 -49346.2085 -27411.0852 309.0456 17.6589 40.3437 309880.0385 9.5381 8.6969 LDB: ============= START OF LOAD BALANCING ============== 52845.8 LDB: ============== END OF LOAD BALANCING =============== 52845.8 LDB: =============== DONE WITH MIGRATION ================ 52845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52846.2 LDB: Largest compute 143 load 0.040034 is 13.4% of average load 0.298597 LDB: Average compute 0.010282 is 3.4% of average load 0.298597 LDB: TIME 52846.2 LOAD: AVG 0.298597 MAX 0.320539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52846.2 LOAD: AVG 0.298597 MAX 0.320539 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52846.2 LOAD: AVG 0.298597 MAX 0.314968 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52846.2 LDB: =============== DONE WITH MIGRATION ================ 52846.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47186000 -606.622 -106.941 -123.582 -106.941 -493.671 -504.013 -123.582 -504.013 -132.144 GPRESSURE: 47186000 -652.62 35.4943 -45.3758 66.2638 -498.356 -489.985 -118.847 -379.401 -50.6206 PRESSAVG: 47186000 100.41 43.727 21.0822 43.727 -99.6686 -9.942 21.0822 -9.942 -27.2884 GPRESSAVG: 47186000 98.6486 43.4798 19.7478 45.258 -102.88 -9.31401 21.5756 -10.4309 -26.4418 TIMING: 47186000 CPU: 52844.4, 0.00846612/step Wall: 52844.4, 0.00846612/step, 6.61768 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47186000 1793.5142 10318.6882 6818.4357 84.0503 -67619.2792 -902.0261 0.0000 0.0000 21771.7169 -27734.9000 307.6671 -49506.6169 -27557.0558 308.4971 -410.8125 -400.5324 309890.1135 -8.8490 -10.2244 PRESSURE: 47186500 -365.636 -21.5441 -84.2462 -21.5441 428.698 154.263 -84.2462 154.263 193.858 GPRESSURE: 47186500 -429.366 -37.5587 -53.5424 -117.142 467.967 111.032 -260.387 199.707 226.426 PRESSAVG: 47186500 9.2436 -0.831433 -13.9069 -0.831433 -18.8688 -15.6194 -13.9069 -15.6194 27.5857 GPRESSAVG: 47186500 10.2857 -2.02499 -12.5781 1.20533 -19.8912 -19.0636 -13.644 -12.596 29.5286 TIMING: 47186500 CPU: 52848.7, 0.0084274/step Wall: 52848.7, 0.0084274/step, 6.58625 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47186500 1921.5815 10321.0911 6775.8364 78.5044 -67918.4247 -762.8399 0.0000 0.0000 21895.4706 -27688.7805 309.4160 -49584.2512 -27522.8760 308.3435 85.6396 88.3425 311718.7016 5.9868 6.6410 PRESSURE: 47187000 508.42 -163.476 -226.061 -163.476 442.527 79.2355 -226.061 79.2355 644.573 GPRESSURE: 47187000 453.631 -64.7157 -131.416 18.1061 604.783 26.3998 -272.682 157.537 598.097 PRESSAVG: 47187000 -21.7953 -30.9405 -34.8636 -30.9405 -26.0065 -13.6041 -34.8636 -13.6041 26.1047 GPRESSAVG: 47187000 -22.1253 -29.8818 -35.0117 -28.4282 -26.4844 -13.0371 -37.2958 -12.7991 25.4376 TIMING: 47187000 CPU: 52852.9, 0.00840932/step Wall: 52852.9, 0.00840932/step, 6.57095 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47187000 1861.3173 10398.8479 6814.4391 85.6361 -67765.8506 -532.2658 0.0000 0.0000 21787.7518 -27350.1241 307.8937 -49137.8759 -27181.2740 308.4080 531.8400 552.1704 310460.6156 -7.2324 -7.7240 PRESSURE: 47187500 162.416 -172.326 305.888 -172.326 232.092 -208.846 305.888 -208.846 83.1662 GPRESSURE: 47187500 176.216 -233.548 534.567 -124.906 303.883 -175.845 186.563 -361.477 38.0967 PRESSAVG: 47187500 -56.2635 -20.7877 6.60011 -20.7877 51.0873 36.5846 6.60011 36.5846 14.8983 GPRESSAVG: 47187500 -55.1848 -22.32 7.14767 -22.2187 52.25 37.3848 5.2077 35.4872 13.4045 TIMING: 47187500 CPU: 52857.1, 0.00839726/step Wall: 52857.1, 0.00839726/step, 6.56036 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47187500 1833.0964 10286.8869 6844.1644 80.5031 -67629.4925 -765.3161 0.0000 0.0000 22201.6710 -27148.4868 313.7430 -49350.1578 -26975.9193 310.2007 159.2247 172.7318 310759.5152 3.2407 3.4899 LDB: ============= START OF LOAD BALANCING ============== 52859.3 LDB: ============== END OF LOAD BALANCING =============== 52859.3 LDB: =============== DONE WITH MIGRATION ================ 52859.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52859.6 LDB: Largest compute 754 load 0.040172 is 13.5% of average load 0.296818 LDB: Average compute 0.010228 is 3.4% of average load 0.296818 LDB: TIME 52859.6 LOAD: AVG 0.296818 MAX 0.318322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52859.6 LOAD: AVG 0.296818 MAX 0.318322 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52859.6 LOAD: AVG 0.296818 MAX 0.312959 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52859.6 LDB: =============== DONE WITH MIGRATION ================ 52859.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47188000 -25.3214 263.855 -491.253 263.855 -144.234 102.819 -491.253 102.819 542.654 GPRESSURE: 47188000 130.175 309.681 -515.134 202.764 -218.714 117.545 -324.26 105.174 531.793 PRESSAVG: 47188000 2.05127 -12.8199 -58.6124 -12.8199 -25.6155 22.4612 -58.6124 22.4612 48.1309 GPRESSAVG: 47188000 0.69851 -12.4189 -58.3181 -11.2181 -24.3966 24.4484 -56.9155 20.4035 48.1333 TIMING: 47188000 CPU: 52861.3, 0.00842311/step Wall: 52861.3, 0.00842311/step, 6.57938 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47188000 1907.6121 10451.1656 6816.1981 83.1607 -67814.6745 -564.4491 0.0000 0.0000 21916.8175 -27204.1696 309.7176 -49120.9871 -27036.7396 311.2362 124.3660 147.7512 310575.0785 8.1889 8.1451 PRESSURE: 47188500 829.709 260.437 2.27545 260.437 124.971 -42.088 2.27545 -42.088 -512.131 GPRESSURE: 47188500 725.485 313.864 11.145 248.601 234.723 -51.0496 43.0204 -102.767 -492.795 PRESSAVG: 47188500 8.42121 -9.23961 -66.0117 -9.23961 -3.43554 -10.0578 -66.0117 -10.0578 30.6176 GPRESSAVG: 47188500 8.64467 -8.19843 -66.8277 -8.34085 -3.54062 -13.0066 -66.989 -8.05476 31.4729 TIMING: 47188500 CPU: 52865.5, 0.0084446/step Wall: 52865.5, 0.0084446/step, 6.595 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47188500 1861.1220 10401.8491 6865.0620 81.3171 -67916.5344 -666.8754 0.0000 0.0000 21823.0309 -27551.0287 308.3923 -49374.0596 -27372.1350 310.5296 147.5163 155.8041 308880.1646 11.8678 12.1923 PRESSURE: 47189000 -658.258 35.6537 -257.987 35.6537 -101.778 532.777 -257.987 532.777 -494.905 GPRESSURE: 47189000 -590.121 224.093 -302.717 141.563 -122.806 458.324 -213.771 403.688 -459.893 PRESSAVG: 47189000 7.26441 73.8386 -31.0867 73.8386 -24.1737 8.66886 -31.0867 8.66886 -42.1029 GPRESSAVG: 47189000 6.40883 73.4515 -29.744 76.8916 -24.683 8.75243 -28.6875 10.0426 -40.2976 TIMING: 47189000 CPU: 52869.7, 0.0084717/step Wall: 52869.7, 0.0084717/step, 6.61499 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47189000 1867.0866 10304.0665 6817.7867 87.1758 -67964.7679 -543.3948 0.0000 0.0000 21801.3311 -27630.7161 308.0856 -49432.0472 -27467.7571 309.5581 -418.3138 -390.9399 311118.6268 -19.6707 -19.5239 LDB: ============= START OF LOAD BALANCING ============== 52872.8 LDB: ============== END OF LOAD BALANCING =============== 52872.8 LDB: =============== DONE WITH MIGRATION ================ 52872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52873.2 LDB: Largest compute 132 load 0.039783 is 13.4% of average load 0.297186 LDB: Average compute 0.010254 is 3.5% of average load 0.297186 LDB: TIME 52873.2 LOAD: AVG 0.297186 MAX 0.327845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52873.2 LOAD: AVG 0.297186 MAX 0.327845 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52873.2 LOAD: AVG 0.297186 MAX 0.313359 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52873.2 LDB: =============== DONE WITH MIGRATION ================ 52873.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47189500 -114.395 57.6857 -94.6791 57.6857 -350.309 -191.722 -94.6791 -191.722 -523.353 GPRESSURE: 47189500 -164.434 18.6556 -59.0813 175.556 -318.85 -142.737 6.67139 26.9243 -379.439 PRESSAVG: 47189500 30.6409 68.5179 -23.2487 68.5179 0.956668 -1.17181 -23.2487 -1.17181 -20.8145 GPRESSAVG: 47189500 31.1107 69.4343 -23.8385 68.82 2.60972 -2.63744 -24.3635 -0.519696 -21.8577 TIMING: 47189500 CPU: 52873.9, 0.00841962/step Wall: 52873.9, 0.00841962/step, 6.57315 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47189500 1855.4460 10267.9511 6799.8154 84.5961 -67814.5079 -709.5215 0.0000 0.0000 21843.9104 -27672.3104 308.6873 -49516.2208 -27502.6734 308.5085 -329.3525 -287.5742 309850.0840 3.5944 3.9542 WRITING COORDINATES TO DCD FILE AT STEP 47190000 WRITING COORDINATES TO RESTART FILE AT STEP 47190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47190000 -403.738 159.043 90.1832 159.043 -693.777 226.405 90.1832 226.405 86.6235 GPRESSURE: 47190000 -189.364 95.2566 126.969 43.4145 -727.435 187.968 -0.253516 175.689 10.0566 PRESSAVG: 47190000 -9.00867 17.2036 -19.8633 17.2036 -4.24002 14.4705 -19.8633 14.4705 -0.28182 GPRESSAVG: 47190000 -8.73927 17.5711 -19.1761 18.9545 -3.7801 14.2675 -21.9878 14.7385 -1.36552 TIMING: 47190000 CPU: 52878.1, 0.00840255/step Wall: 52878.1, 0.00840255/step, 6.55866 hours remaining, 3852.199219 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: 47190000 1883.3005 10421.8073 6789.5525 80.8606 -67711.4791 -804.7911 0.0000 0.0000 21861.8001 -27478.9492 308.9401 -49340.7494 -27313.8513 308.5999 -336.9638 -302.2474 310461.5873 -4.5102 -4.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47190000 PRESSURE: 47190500 -45.7616 -331.023 -95.6314 -331.023 -12.2192 197.76 -95.6314 197.76 667.974 GPRESSURE: 47190500 105.962 -333.132 -121.054 -164.476 53.4012 137.972 -57.5607 303.232 534.031 PRESSAVG: 47190500 -43.1203 38.0149 18.7133 38.0149 34.5616 -71.6707 18.7133 -71.6707 -6.6789 GPRESSAVG: 47190500 -44.1544 39.893 18.6774 36.1825 36.7807 -69.94 18.8548 -70.1415 -7.4071 TIMING: 47190500 CPU: 52882.3, 0.00839182/step Wall: 52882.3, 0.00839182/step, 6.54912 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47190500 1842.5613 10333.6121 6806.6977 84.8331 -67933.9767 -611.5449 0.0000 0.0000 22021.8760 -27455.9415 311.2022 -49477.8175 -27271.7474 309.4314 203.3312 231.1315 309824.1326 -5.0792 -4.9269 LDB: ============= START OF LOAD BALANCING ============== 52886.2 LDB: ============== END OF LOAD BALANCING =============== 52886.2 LDB: =============== DONE WITH MIGRATION ================ 52886.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52886.6 LDB: Largest compute 754 load 0.044242 is 14.8% of average load 0.298170 LDB: Average compute 0.010235 is 3.4% of average load 0.298170 LDB: TIME 52886.6 LOAD: AVG 0.29817 MAX 0.322916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52886.6 LOAD: AVG 0.29817 MAX 0.322916 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52886.6 LOAD: AVG 0.29817 MAX 0.314402 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52886.6 LDB: =============== DONE WITH MIGRATION ================ 52886.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47191000 -408.565 119.893 -11.1505 119.893 -574.881 -69.576 -11.1505 -69.576 -523.454 GPRESSURE: 47191000 -564.691 199.657 -30.6658 52.1912 -403.363 15.5446 -63.9337 -46.8259 -520.485 PRESSAVG: 47191000 -58.9824 8.17567 19.2102 8.17567 -26.4422 -34.8832 19.2102 -34.8832 -5.18505 GPRESSAVG: 47191000 -59.586 7.74643 18.561 8.70952 -26.9737 -34.8085 18.735 -35.6268 -3.98968 TIMING: 47191000 CPU: 52886.5, 0.00840158/step Wall: 52886.5, 0.00840158/step, 6.55557 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47191000 1894.2746 10416.2204 6872.8579 91.3718 -67561.4717 -830.8723 0.0000 0.0000 22050.0667 -27067.5526 311.6006 -49117.6193 -26900.4586 310.8849 -502.3001 -496.1800 310241.1467 -30.2032 -30.1831 PRESSURE: 47191500 12.2623 -102.223 255.484 -102.223 -253.158 285.057 255.484 285.057 372.001 GPRESSURE: 47191500 -87.1248 -85.122 368.503 -190.321 -107.392 333.88 381.051 98.8369 432.639 PRESSAVG: 47191500 -39.0117 27.7674 12.3589 27.7674 -4.39833 48.6662 12.3589 48.6662 12.1045 GPRESSAVG: 47191500 -39.3398 30.1597 12.7197 26.3929 -5.15666 50.5902 12.0132 46.0231 12.6551 TIMING: 47191500 CPU: 52890.7, 0.00836917/step Wall: 52890.7, 0.00836917/step, 6.52911 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47191500 1834.7770 10410.8713 6810.0871 83.2843 -67709.8761 -690.6988 0.0000 0.0000 22053.0509 -27208.5042 311.6428 -49261.5552 -27043.2150 311.5586 43.7018 79.3740 309963.7134 -10.4352 -10.6138 PRESSURE: 47192000 199.866 115.404 137.026 115.404 225.311 -309.243 137.026 -309.243 -207.781 GPRESSURE: 47192000 158.186 27.9858 236.81 108.626 329.384 -377.642 75.9077 -189.612 -244.516 PRESSAVG: 47192000 -16.0514 20.9479 58.5835 20.9479 19.2392 21.045 58.5835 21.045 42.9406 GPRESSAVG: 47192000 -15.9416 18.8745 59.5498 19.7442 18.4955 19.7771 57.6478 23.1781 41.9419 TIMING: 47192000 CPU: 52894.9, 0.0084104/step Wall: 52894.9, 0.0084104/step, 6.56011 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47192000 1937.9131 10347.4609 6791.4868 92.2792 -67740.5433 -554.1957 0.0000 0.0000 21845.4593 -27280.1397 308.7092 -49125.5990 -27112.5686 310.2566 72.4654 81.0177 311098.2483 15.3761 14.8320 LDB: ============= START OF LOAD BALANCING ============== 52899.7 LDB: ============== END OF LOAD BALANCING =============== 52899.7 LDB: =============== DONE WITH MIGRATION ================ 52899.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52900 LDB: Largest compute 754 load 0.041559 is 14.0% of average load 0.297479 LDB: Average compute 0.010230 is 3.4% of average load 0.297479 LDB: TIME 52900 LOAD: AVG 0.297479 MAX 0.320191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52900 LOAD: AVG 0.297479 MAX 0.320191 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52900 LOAD: AVG 0.297479 MAX 0.313169 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52900 LDB: =============== DONE WITH MIGRATION ================ 52900 Info: useSync: 1 useProxySync: 0 PRESSURE: 47192500 -60.3435 284.485 371.408 284.485 806.649 418.384 371.408 418.384 290.578 GPRESSURE: 47192500 -47.2014 227.895 474.347 118.859 725.712 192.732 271.276 224.076 491.275 PRESSAVG: 47192500 30.6781 37.5425 33.7345 37.5425 -49.1125 -14.094 33.7345 -14.094 -0.086911 GPRESSAVG: 47192500 30.0644 34.457 35.1362 39.0886 -51.4387 -15.6273 34.3946 -14.2092 1.62461 TIMING: 47192500 CPU: 52899.1, 0.00843242/step Wall: 52899.1, 0.00843242/step, 6.57612 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47192500 1924.1684 10319.6409 6821.9154 84.3727 -67901.3160 -629.2328 0.0000 0.0000 21959.1032 -27421.3482 310.3152 -49380.4514 -27249.8466 309.8109 345.6280 389.9285 310255.3444 -6.1738 -6.5832 PRESSURE: 47193000 154.524 330.279 -151.59 330.279 300.51 121.68 -151.59 121.68 50.2466 GPRESSURE: 47193000 152.009 299.305 -95.1068 213.767 228.246 114.539 -47.1766 47.6513 143.972 PRESSAVG: 47193000 -1.6326 2.36251 -4.31922 2.36251 -9.86097 30.15 -4.31922 30.15 9.39616 GPRESSAVG: 47193000 -3.94148 4.74733 -3.98972 0.319642 -9.54437 30.8614 -3.68205 28.1024 9.66896 TIMING: 47193000 CPU: 52903.3, 0.00835583/step Wall: 52903.3, 0.00835583/step, 6.51523 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47193000 1833.7166 10282.8079 6811.4816 88.2573 -67641.7657 -833.1773 0.0000 0.0000 21829.8895 -27628.7902 308.4892 -49458.6797 -27459.1700 308.9129 168.4270 174.7423 312423.8832 -0.6991 -1.2723 PRESSURE: 47193500 494.319 -111.032 -331.03 -111.032 149.853 289.755 -331.03 289.755 -28.5482 GPRESSURE: 47193500 529.984 -31.5591 -285.364 -148.923 206.953 244.23 -463.895 28.1267 -47.323 PRESSAVG: 47193500 13.2135 -32.8631 -59.2617 -32.8631 -11.2964 50.4465 -59.2617 50.4465 -12.129 GPRESSAVG: 47193500 15.3807 -34.4282 -59.9463 -33.4321 -11.7729 50.8708 -60.5243 52.1613 -10.4647 TIMING: 47193500 CPU: 52907.5, 0.00838769/step Wall: 52907.5, 0.00838769/step, 6.5389 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47193500 1820.1865 10406.1580 6840.5952 88.7743 -67733.6860 -654.2908 0.0000 0.0000 22065.3483 -27166.9145 311.8166 -49232.2628 -26983.3028 310.0460 205.2081 229.8712 310520.3634 -3.4040 -2.2857 LDB: ============= START OF LOAD BALANCING ============== 52913.1 LDB: ============== END OF LOAD BALANCING =============== 52913.1 LDB: =============== DONE WITH MIGRATION ================ 52913.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52913.4 LDB: Largest compute 754 load 0.039855 is 13.4% of average load 0.297189 LDB: Average compute 0.010222 is 3.4% of average load 0.297189 LDB: TIME 52913.4 LOAD: AVG 0.297189 MAX 0.322148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52913.4 LOAD: AVG 0.297189 MAX 0.322148 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52913.4 LOAD: AVG 0.297189 MAX 0.313039 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52913.4 LDB: =============== DONE WITH MIGRATION ================ 52913.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47194000 -36.8015 -141.681 602.201 -141.681 -389.859 139.385 602.201 139.385 -19.4455 GPRESSURE: 47194000 20.7762 9.9878 481.931 -85.0126 -431.05 103.97 508.789 42.9671 45.4427 PRESSAVG: 47194000 4.8752 27.2922 -17.2826 27.2922 -19.792 23.064 -17.2826 23.064 -15.35 GPRESSAVG: 47194000 5.75207 25.6259 -19.4134 28.8821 -18.0919 21.7463 -15.6762 24.1653 -15.6541 TIMING: 47194000 CPU: 52911.7, 0.00839141/step Wall: 52911.7, 0.00839141/step, 6.54064 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47194000 1908.0234 10366.9523 6851.9473 91.3404 -67398.1939 -900.1654 0.0000 0.0000 21913.8306 -27166.2653 309.6754 -49080.0960 -26992.8448 310.5523 -148.7020 -121.6104 311775.0056 -10.0889 -9.3313 PRESSURE: 47194500 215.094 -344.291 374.983 -344.291 600.638 -133.3 374.983 -133.3 839.329 GPRESSURE: 47194500 204.576 -322.863 277.445 -249.301 787.126 -230.133 187.281 -169.632 766.284 PRESSAVG: 47194500 -0.308783 31.7044 63.2912 31.7044 5.63494 -27.9698 63.2912 -27.9698 67.3474 GPRESSAVG: 47194500 -1.29045 33.8634 63.3244 30.3536 5.44513 -26.3547 61.5865 -29.2179 66.6616 TIMING: 47194500 CPU: 52915.9, 0.00831982/step Wall: 52915.9, 0.00831983/step, 6.48369 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47194500 1806.0745 10366.6391 6826.0894 87.9425 -67874.7601 -481.1929 0.0000 0.0000 22049.4966 -27219.7110 311.5926 -49269.2076 -27051.0962 310.2388 551.6870 585.9954 310277.7322 24.2245 23.6054 WRITING COORDINATES TO DCD FILE AT STEP 47195000 WRITING COORDINATES TO RESTART FILE AT STEP 47195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47195000 250.509 123.411 -204.163 123.411 -417.511 458.777 -204.163 458.777 -122.551 GPRESSURE: 47195000 102.241 -108.485 -32.3042 124.466 -414.858 290.622 -293.246 324.844 16.7844 PRESSAVG: 47195000 51.5331 -19.2493 0.246548 -19.2493 -35.1942 44.6952 0.246548 44.6952 -2.80843 GPRESSAVG: 47195000 52.3975 -19.4495 0.0471051 -17.3704 -37.2561 44.3527 -0.0735753 43.7861 -2.29667 TIMING: 47195000 CPU: 52920.1, 0.00835985/step Wall: 52920.1, 0.00835985/step, 6.51371 hours remaining, 3852.199219 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: 47195000 1850.5214 10335.3628 6878.0825 70.9563 -67813.1227 -601.8775 0.0000 0.0000 21900.3325 -27379.7447 309.4847 -49280.0772 -27208.9548 309.5363 -96.5176 -98.6107 311746.7117 4.5101 4.2816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47195000 PRESSURE: 47195500 -348.588 -205.397 -312.679 -205.397 -486.757 -399.214 -312.679 -399.214 39.1491 GPRESSURE: 47195500 -430.459 -355.903 -316.86 -78.4905 -438.734 -486.744 -215.728 -301.152 86.5248 PRESSAVG: 47195500 -27.4218 -22.1053 5.28447 -22.1053 -89.344 -37.842 5.28447 -37.842 -2.72218 GPRESSAVG: 47195500 -28.9069 -23.7623 4.76012 -20.3161 -89.4511 -40.662 8.0748 -39.0853 -1.64687 TIMING: 47195500 CPU: 52924.2, 0.00832062/step Wall: 52924.2, 0.00832062/step, 6.48199 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47195500 1867.5768 10317.9701 6858.5933 88.8511 -67601.9124 -597.0485 0.0000 0.0000 22049.7873 -27016.1822 311.5967 -49065.9695 -26837.5833 310.9286 -265.3987 -260.8894 311338.9618 -39.8293 -40.0016 LDB: ============= START OF LOAD BALANCING ============== 52926.4 LDB: ============== END OF LOAD BALANCING =============== 52926.4 LDB: =============== DONE WITH MIGRATION ================ 52926.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52926.8 LDB: Largest compute 754 load 0.042663 is 14.3% of average load 0.297847 LDB: Average compute 0.010208 is 3.4% of average load 0.297847 LDB: TIME 52926.8 LOAD: AVG 0.297847 MAX 0.318757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52926.8 LOAD: AVG 0.297847 MAX 0.318757 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52926.8 LOAD: AVG 0.297847 MAX 0.314026 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52926.8 LDB: =============== DONE WITH MIGRATION ================ 52926.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47196000 -350.974 -175.591 -110.557 -175.591 -48.4827 18.7967 -110.557 18.7967 316.544 GPRESSURE: 47196000 -325.567 -183.738 52.8563 -75.2515 -63.4459 -181.244 -73.9802 198.465 287.181 PRESSAVG: 47196000 -18.6437 -10.1312 22.3217 -10.1312 -11.5019 -6.12141 22.3217 -6.12141 10.2918 GPRESSAVG: 47196000 -17.8531 -10.0333 21.2665 -9.12115 -12.5992 -5.64065 23.7113 -4.25899 10.8616 TIMING: 47196000 CPU: 52928.4, 0.00845216/step Wall: 52928.4, 0.00845216/step, 6.5833 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47196000 1887.6881 10483.0202 6835.3376 79.5206 -67658.7447 -685.8196 0.0000 0.0000 22118.4058 -26940.5920 312.5664 -49058.9978 -26765.7197 311.5645 -27.6378 -33.9442 310566.1400 -6.6179 -6.5302 PRESSURE: 47196500 -684.165 35.868 -124.148 35.868 -875.001 37.1859 -124.148 37.1859 96.1327 GPRESSURE: 47196500 -615 213.363 93.3022 -76.2802 -745.924 -123.503 -80.5292 11.542 -34.3326 PRESSAVG: 47196500 64.4449 -34.171 -2.04991 -34.171 -41.1706 -21.4026 -2.04991 -21.4026 1.68152 GPRESSAVG: 47196500 65.5388 -36.8952 -1.59063 -33.2042 -41.1829 -21.3587 -1.49247 -21.1975 1.16779 TIMING: 47196500 CPU: 52932.7, 0.0084468/step Wall: 52932.7, 0.0084468/step, 6.57794 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47196500 1901.7882 10341.8131 6856.2053 79.9762 -67508.8811 -796.3482 0.0000 0.0000 22154.0376 -26971.4088 313.0699 -49125.4464 -26791.7042 311.8589 -487.6779 -465.0858 311076.2977 8.3186 8.5079 PRESSURE: 47197000 277.405 -143.338 -322.237 -143.338 197.426 -188.549 -322.237 -188.549 -295.718 GPRESSURE: 47197000 324.561 -65.6148 -380.283 -35.8056 102.414 -113.905 -202.166 -242.511 -211.382 PRESSAVG: 47197000 62.8837 55.7444 -16.9206 55.7444 -59.993 -30.1047 -16.9206 -30.1047 -8.04953 GPRESSAVG: 47197000 61.9564 55.534 -17.0702 56.7718 -59.9441 -27.6577 -17.9516 -31.9964 -8.79097 TIMING: 47197000 CPU: 52936.9, 0.00841826/step Wall: 52936.9, 0.00841826/step, 6.55455 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47197000 1875.0354 10483.6545 6884.2849 80.7427 -67407.1006 -879.0784 0.0000 0.0000 22019.5036 -26942.9580 311.1687 -48962.4615 -26773.7036 311.5891 59.7044 71.8642 311314.6444 -1.7196 -2.2595 LDB: ============= START OF LOAD BALANCING ============== 52939.9 LDB: ============== END OF LOAD BALANCING =============== 52939.9 LDB: =============== DONE WITH MIGRATION ================ 52939.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52940.3 LDB: Largest compute 754 load 0.041975 is 14.1% of average load 0.298382 LDB: Average compute 0.010248 is 3.4% of average load 0.298382 LDB: TIME 52940.3 LOAD: AVG 0.298382 MAX 0.324341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52940.3 LOAD: AVG 0.298382 MAX 0.324341 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52940.3 LOAD: AVG 0.298382 MAX 0.313978 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52940.3 LDB: =============== DONE WITH MIGRATION ================ 52940.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47197500 37.4982 -359.832 -49.1078 -359.832 -539.732 -117.437 -49.1078 -117.437 -571.72 GPRESSURE: 47197500 18.3511 -468.283 -10.2979 -185.482 -415.122 -44.8864 -36.3376 -60.1084 -609.103 PRESSAVG: 47197500 -0.00216215 -4.14027 0.275405 -4.14027 -24.3408 -62.0422 0.275405 -62.0422 -5.9875 GPRESSAVG: 47197500 0.925495 -5.41873 -1.15306 -1.39907 -24.9546 -60.1614 1.91792 -62.9038 -4.56431 TIMING: 47197500 CPU: 52941.1, 0.00840467/step Wall: 52941.1, 0.00840467/step, 6.5428 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47197500 1915.6410 10485.4680 6819.7068 78.9203 -67674.4757 -674.7434 0.0000 0.0000 22088.1353 -26961.3477 312.1386 -49049.4830 -26787.5417 311.4255 -357.9845 -335.2911 311190.4841 -10.1101 -9.5311 PRESSURE: 47198000 -287.287 -0.781779 20.3764 -0.781779 111.967 -225.462 20.3764 -225.462 -1.62568 GPRESSURE: 47198000 -227.296 14.5586 10.4639 126.367 93.4206 -106.531 144.382 -376.786 33.1493 PRESSAVG: 47198000 40.4491 -10.7156 50.8694 -10.7156 -48.4445 -35.9886 50.8694 -35.9886 16.8241 GPRESSAVG: 47198000 38.6027 -9.44073 48.7774 -9.158 -45.347 -36.3985 49.2144 -35.9232 15.9041 TIMING: 47198000 CPU: 52945.3, 0.00841755/step Wall: 52945.3, 0.00841755/step, 6.55166 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47198000 1854.5374 10390.4727 6808.3887 77.7691 -67602.0145 -662.0537 0.0000 0.0000 22011.4914 -27121.4088 311.0555 -49132.9002 -26941.0966 312.0939 -58.9818 -33.5754 311114.7319 2.9429 3.0533 PRESSURE: 47198500 -79.846 92.2472 -190.906 92.2472 65.7554 -202.355 -190.906 -202.355 35.2512 GPRESSURE: 47198500 108.833 81.985 27.7327 73.8477 91.0459 -202.039 -306.278 0.200956 -27.8974 PRESSAVG: 47198500 -12.5937 18.7567 -31.9658 18.7567 1.83715 -86.8194 -31.9658 -86.8194 11.8724 GPRESSAVG: 47198500 -12.2064 17.8642 -29.4312 19.6648 2.39777 -84.6473 -33.4048 -85.8155 11.1047 TIMING: 47198500 CPU: 52949.5, 0.00839927/step Wall: 52949.5, 0.00839927/step, 6.53627 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47198500 1899.5049 10352.9245 6793.7402 84.5102 -67557.1363 -638.6046 0.0000 0.0000 21880.0375 -27185.0235 309.1979 -49065.0610 -27008.4834 310.7764 7.0535 57.3273 311873.2121 0.3720 0.4320 LDB: ============= START OF LOAD BALANCING ============== 52953.4 LDB: ============== END OF LOAD BALANCING =============== 52953.4 LDB: =============== DONE WITH MIGRATION ================ 52953.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52953.7 LDB: Largest compute 94 load 0.040804 is 13.7% of average load 0.298086 LDB: Average compute 0.010246 is 3.4% of average load 0.298086 LDB: TIME 52953.7 LOAD: AVG 0.298086 MAX 0.321565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52953.7 LOAD: AVG 0.298086 MAX 0.321565 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52953.7 LOAD: AVG 0.298086 MAX 0.314346 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52953.7 LDB: =============== DONE WITH MIGRATION ================ 52953.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47199000 46.7768 85.9006 23.5956 85.9006 -152.192 -215.424 23.5956 -215.424 49.5058 GPRESSURE: 47199000 216.46 348.061 -32.7921 -74.5236 -316.709 -241.641 137.134 8.96665 49.0518 PRESSAVG: 47199000 71.8077 30.8976 55.457 30.8976 -17.8472 -50.4689 55.457 -50.4689 -1.09525 GPRESSAVG: 47199000 71.8362 30.7531 54.5918 30.5129 -18.5854 -50.0407 54.889 -50.4434 -0.777154 TIMING: 47199000 CPU: 52953.7, 0.00843443/step Wall: 52953.7, 0.00843443/step, 6.56245 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47199000 1902.6904 10443.1087 6871.8615 80.2884 -67788.6826 -699.4208 0.0000 0.0000 21798.9864 -27391.1680 308.0525 -49190.1544 -27221.8134 310.6920 -18.6363 -17.0656 310538.6572 17.6218 17.4912 PRESSURE: 47199500 141.258 171.82 -253.478 171.82 -265.086 -42.2566 -253.478 -42.2566 -262.4 GPRESSURE: 47199500 84.279 30.2732 -190.226 64.6172 -379.168 38.2391 -165.064 48.651 -22.4655 PRESSAVG: 47199500 31.9665 41.3675 -20.6291 41.3675 -40.6808 -22.3813 -20.6291 -22.3813 -7.86321 GPRESSAVG: 47199500 32.6635 43.1071 -20.0113 39.6162 -39.7116 -22.6687 -19.5712 -22.6434 -7.88171 TIMING: 47199500 CPU: 52957.9, 0.00835443/step Wall: 52957.9, 0.00835443/step, 6.49905 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47199500 1950.5225 10383.6290 6850.2000 103.8656 -67802.6683 -622.3111 0.0000 0.0000 22002.7272 -27134.0350 310.9316 -49136.7622 -26964.8633 310.9482 -128.7430 -105.7847 311969.0226 -5.5259 -4.9766 WRITING COORDINATES TO DCD FILE AT STEP 47200000 WRITING COORDINATES TO RESTART FILE AT STEP 47200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47200000 151.587 -3.863 2.57592 -3.863 286.746 -30.9062 2.57592 -30.9062 541.408 GPRESSURE: 47200000 181.485 24.3173 -47.2183 -69.962 360.956 51.1502 148.073 98.6241 583.973 PRESSAVG: 47200000 1.51601 -9.88619 0.553367 -9.88619 68.9014 -11.1625 0.553367 -11.1625 9.79784 GPRESSAVG: 47200000 4.3759 -8.73921 3.79853 -10.0057 68.8072 -10.9737 3.64089 -10.3342 10.0492 TIMING: 47200000 CPU: 52962.1, 0.00839489/step Wall: 52962.1, 0.00839489/step, 6.52936 hours remaining, 3852.199219 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: 47200000 1861.1539 10349.5132 6837.7497 85.3794 -67768.5674 -496.9968 0.0000 0.0000 21964.5002 -27167.2679 310.3914 -49131.7680 -26987.2378 310.6133 326.5803 375.4715 311985.9504 26.7384 27.7441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47200000 LDB: ============= START OF LOAD BALANCING ============== 52966.8 LDB: ============== END OF LOAD BALANCING =============== 52966.8 LDB: =============== DONE WITH MIGRATION ================ 52966.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52967.2 LDB: Largest compute 132 load 0.038495 is 13.0% of average load 0.297113 LDB: Average compute 0.010225 is 3.4% of average load 0.297113 LDB: TIME 52967.2 LOAD: AVG 0.297113 MAX 0.322958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52967.2 LOAD: AVG 0.297113 MAX 0.322958 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52967.2 LOAD: AVG 0.297113 MAX 0.313207 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52967.2 LDB: =============== DONE WITH MIGRATION ================ 52967.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47200500 -755.245 23.7007 -325.015 23.7007 -96.4887 -161.172 -325.015 -161.172 -691.809 GPRESSURE: 47200500 -811.566 -216.201 -215.421 -175.004 -43.0655 24.7487 -313.53 -254.973 -603.386 PRESSAVG: 47200500 16.5625 23.5633 3.77888 23.5633 11.8381 -34.4033 3.77888 -34.4033 -1.20936 GPRESSAVG: 47200500 16.6398 20.5169 2.88906 23.3993 11.1324 -32.604 2.79488 -33.5404 -0.441832 TIMING: 47200500 CPU: 52966.3, 0.00846335/step Wall: 52966.3, 0.00846335/step, 6.58143 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47200500 1856.4135 10608.2656 6870.5459 90.4294 -67484.0725 -788.1559 0.0000 0.0000 21597.5341 -27249.0399 305.2057 -48846.5740 -27085.2220 309.9717 -514.5140 -486.0059 311928.5512 9.0638 9.1101 PRESSURE: 47201000 359.369 -79.5998 -148.01 -79.5998 383.4 23.5376 -148.01 23.5376 -38.8171 GPRESSURE: 47201000 361.603 -112.989 -202.776 -101.414 361.2 150.399 -328.341 -22.4473 12.8612 PRESSAVG: 47201000 -30.0454 -25.0495 -43.6609 -25.0495 -42.238 17.7055 -43.6609 17.7055 -22.3019 GPRESSAVG: 47201000 -29.0719 -25.1309 -45.0919 -27.0618 -42.6817 16.6027 -45.8025 18.06 -24.0915 TIMING: 47201000 CPU: 52970.5, 0.00832311/step Wall: 52970.5, 0.00832311/step, 6.47122 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47201000 1871.6845 10355.8951 6831.1088 84.6477 -68206.4904 -349.1877 0.0000 0.0000 21911.2724 -27501.0697 309.6393 -49412.3421 -27326.9106 309.4155 234.6505 245.2215 312537.9669 -31.5284 -31.9484 PRESSURE: 47201500 -158.53 -259.445 -191.85 -259.445 -112.631 97.4052 -191.85 97.4052 322.284 GPRESSURE: 47201500 -217.124 -447.085 -69.8263 -209.729 -78.6722 -100.718 -59.6429 99.3838 401.255 PRESSAVG: 47201500 40.0373 -12.297 -29.665 -12.297 -19.4038 0.926473 -29.665 0.926473 -9.39284 GPRESSAVG: 47201500 40.4191 -12.2385 -30.337 -15.1129 -19.1412 1.14915 -30.2431 -1.00108 -9.56853 TIMING: 47201500 CPU: 52974.6, 0.00831762/step Wall: 52974.6, 0.00831762/step, 6.46579 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47201500 1856.7258 10349.9271 6802.4595 76.7379 -67898.5452 -520.7998 0.0000 0.0000 21776.6368 -27556.8578 307.7367 -49333.4947 -27390.1099 308.8059 17.0412 35.1530 312338.2052 3.7469 3.9031 LDB: ============= START OF LOAD BALANCING ============== 52980.2 LDB: ============== END OF LOAD BALANCING =============== 52980.2 LDB: =============== DONE WITH MIGRATION ================ 52980.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52980.5 LDB: Largest compute 754 load 0.041884 is 14.0% of average load 0.298302 LDB: Average compute 0.010225 is 3.4% of average load 0.298302 LDB: TIME 52980.5 LOAD: AVG 0.298302 MAX 0.322121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52980.5 LOAD: AVG 0.298302 MAX 0.322121 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52980.5 LOAD: AVG 0.298302 MAX 0.314607 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52980.6 LDB: =============== DONE WITH MIGRATION ================ 52980.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47202000 239.271 97.5093 176.133 97.5093 31.7928 384.156 176.133 384.156 -96.6193 GPRESSURE: 47202000 266.072 143.866 153.616 146.457 -6.71501 329.98 95.0619 373.271 -31.1832 PRESSAVG: 47202000 -74.3885 -100.081 -13.4684 -100.081 74.8187 -13.1797 -13.4684 -13.1797 -11.6286 GPRESSAVG: 47202000 -75.3999 -102.603 -12.5919 -98.3013 73.928 -12.5212 -14.2122 -12.5392 -11.8432 TIMING: 47202000 CPU: 52978.8, 0.00840202/step Wall: 52978.8, 0.00840202/step, 6.53024 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47202000 1861.1644 10335.6678 6820.5693 73.4890 -67842.2096 -563.7198 0.0000 0.0000 22029.0567 -27285.9823 311.3037 -49315.0390 -27104.4410 309.4234 58.1481 76.0580 311325.5494 -3.7328 -4.4383 PRESSURE: 47202500 -83.6895 -10.7873 122.738 -10.7873 -219.373 82.085 122.738 82.085 -565.411 GPRESSURE: 47202500 -114.296 -325.562 68.6042 -160.766 -184.329 48.3704 -157.351 31.3705 -516.786 PRESSAVG: 47202500 -37.5549 -61.9676 -80.6541 -61.9676 64.459 17.6255 -80.6541 17.6255 7.29988 GPRESSAVG: 47202500 -36.8539 -60.8784 -82.9441 -64.7465 61.6769 17.1946 -79.4175 19.2114 6.33782 TIMING: 47202500 CPU: 52983, 0.00834632/step Wall: 52983, 0.00834632/step, 6.48578 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47202500 1876.1343 10370.5932 6807.3824 74.9826 -67644.9951 -683.2487 0.0000 0.0000 21958.6282 -27240.5230 310.3085 -49199.1512 -27061.0237 310.6934 -289.4913 -271.8035 311982.3788 11.4013 10.3870 PRESSURE: 47203000 49.9204 -72.6556 63.6576 -72.6556 469.992 329.473 63.6576 329.473 116.269 GPRESSURE: 47203000 45.4243 -75.0444 -7.93331 -251.437 349.854 217.526 -12.5253 357.307 238.198 PRESSAVG: 47203000 -21.1776 -63.0765 22.1434 -63.0765 27.6312 19.7171 22.1434 19.7171 8.72723 GPRESSAVG: 47203000 -21.7488 -61.3418 21.25 -63.7017 31.0446 18.3389 22.3313 20.7464 8.57612 TIMING: 47203000 CPU: 52987.2, 0.00840211/step Wall: 52987.2, 0.00840211/step, 6.52797 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47203000 1959.6701 10341.6930 6865.6384 88.2977 -67743.2006 -495.7063 0.0000 0.0000 21815.9813 -27167.6263 308.2926 -48983.6076 -27002.3517 311.7580 212.0605 211.1587 310286.8600 5.0603 5.9573 PRESSURE: 47203500 371.787 -86.3812 -11.9195 -86.3812 -306.773 66.2685 -11.9195 66.2685 -392.523 GPRESSURE: 47203500 287.958 41.7401 3.83634 19.7939 -414.081 131.638 80.708 -10.1981 -171.75 PRESSAVG: 47203500 13.9382 -12.6814 0.257924 -12.6814 28.9884 24.0012 0.257924 24.0012 -16.1376 GPRESSAVG: 47203500 13.6362 -12.6928 0.8057 -13.1697 29.1795 25.0517 0.477529 21.946 -15.5643 TIMING: 47203500 CPU: 52991.4, 0.00842399/step Wall: 52991.4, 0.00842399/step, 6.5438 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47203500 1875.3406 10353.5197 6863.3030 97.2000 -67493.7278 -792.4879 0.0000 0.0000 21975.9820 -27120.8704 310.5537 -49096.8524 -26952.7914 311.3224 -109.1696 -99.2908 311401.0981 8.9297 9.0838 LDB: ============= START OF LOAD BALANCING ============== 52993.6 LDB: ============== END OF LOAD BALANCING =============== 52993.6 LDB: =============== DONE WITH MIGRATION ================ 52993.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52994 LDB: Largest compute 2942 load 0.040257 is 13.5% of average load 0.297114 LDB: Average compute 0.010211 is 3.4% of average load 0.297114 LDB: TIME 52994 LOAD: AVG 0.297114 MAX 0.321092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 52994 LOAD: AVG 0.297114 MAX 0.321092 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 52994 LOAD: AVG 0.297114 MAX 0.31263 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 52994 LDB: =============== DONE WITH MIGRATION ================ 52994 Info: useSync: 1 useProxySync: 0 PRESSURE: 47204000 140.618 89.2402 -75.7495 89.2402 322.552 63.0047 -75.7495 63.0047 -755.043 GPRESSURE: 47204000 134.568 173.581 -68.9652 42.1157 215.667 303.576 -245.125 -111.354 -583.199 PRESSAVG: 47204000 46.3164 -7.52284 45.9591 -7.52284 -3.61526 19.4986 45.9591 19.4986 0.405149 GPRESSAVG: 47204000 46.5115 -5.43074 46.8803 -8.61534 -1.74168 21.3849 44.794 19.4878 0.359471 TIMING: 47204000 CPU: 52995.6, 0.00842726/step Wall: 52995.6, 0.00842726/step, 6.54518 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47204000 1870.1817 10462.9601 6799.0098 69.0173 -67738.9822 -742.6874 0.0000 0.0000 22153.1770 -27127.3237 313.0577 -49280.5007 -26949.1737 310.6629 -97.2909 -77.6548 310346.0633 14.3688 15.0431 PRESSURE: 47204500 168.825 -365.4 52.7435 -365.4 -266.399 100.968 52.7435 100.968 729.629 GPRESSURE: 47204500 253.204 -323.169 0.870197 -282.853 -189.261 188.383 -98.4783 229.727 599.554 PRESSAVG: 47204500 2.90189 -23.5679 0.410564 -23.5679 -0.402935 27.022 0.410564 27.022 4.35483 GPRESSAVG: 47204500 4.41206 -23.5128 -1.73543 -22.5413 1.55651 27.2885 0.760097 26.9452 3.35011 TIMING: 47204500 CPU: 52999.8, 0.00840143/step Wall: 52999.8, 0.00840143/step, 6.52394 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47204500 1852.0360 10439.1880 6840.4129 78.2150 -67784.5164 -629.1962 0.0000 0.0000 21960.5424 -27243.3183 310.3355 -49203.8607 -27069.4071 310.4546 210.6852 221.1656 310890.5804 2.2846 3.1062 WRITING COORDINATES TO DCD FILE AT STEP 47205000 WRITING COORDINATES TO RESTART FILE AT STEP 47205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47205000 15.7491 222.785 -63.0759 222.785 14.0177 -353.375 -63.0759 -353.375 -180.814 GPRESSURE: 47205000 -132.245 105.372 -27.019 358.921 158.476 -476.139 -107.038 -23.7507 -107.733 PRESSAVG: 47205000 4.41184 32.6794 -9.4376 32.6794 52.7494 1.05116 -9.4376 1.05116 -17.7276 GPRESSAVG: 47205000 1.63781 35.0277 -11.3779 30.0218 51.8818 0.516508 -9.56986 1.52337 -16.3244 TIMING: 47205000 CPU: 53004, 0.00839708/step Wall: 53004, 0.00839708/step, 6.5194 hours remaining, 3852.199219 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: 47205000 1893.5696 10401.4696 6841.3207 74.4994 -67836.1593 -629.7462 0.0000 0.0000 22001.8665 -27253.1797 310.9195 -49255.0462 -27080.1838 310.6367 -50.3491 -27.1673 310859.2596 13.1445 12.3984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47205000 LDB: ============= START OF LOAD BALANCING ============== 53007.1 LDB: ============== END OF LOAD BALANCING =============== 53007.1 LDB: =============== DONE WITH MIGRATION ================ 53007.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53007.4 LDB: Largest compute 754 load 0.041386 is 14.0% of average load 0.296475 LDB: Average compute 0.010200 is 3.4% of average load 0.296475 LDB: TIME 53007.4 LOAD: AVG 0.296475 MAX 0.321934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53007.4 LOAD: AVG 0.296475 MAX 0.321934 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53007.4 LOAD: AVG 0.296475 MAX 0.312561 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53007.4 LDB: =============== DONE WITH MIGRATION ================ 53007.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47205500 -126.524 -139.325 209.047 -139.325 -645.127 355.596 209.047 355.596 -295.105 GPRESSURE: 47205500 -132.641 -280.247 42.0845 -198.551 -590.577 220.792 9.6989 421.486 -320.838 PRESSAVG: 47205500 36.5078 -19.618 39.462 -19.618 -14.4514 70.4453 39.462 70.4453 6.33021 GPRESSAVG: 47205500 36.8619 -18.1172 37.9688 -17.9529 -14.629 69.0067 40.428 68.7713 5.68371 TIMING: 47205500 CPU: 53008.2, 0.00839053/step Wall: 53008.2, 0.00839053/step, 6.51315 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47205500 1822.9171 10447.4354 6797.4194 83.9913 -67748.3880 -559.5735 0.0000 0.0000 22180.4387 -26975.7596 313.4430 -49156.1983 -26806.0147 311.1830 -355.5853 -348.0182 311556.7873 9.4622 9.3055 PRESSURE: 47206000 718.568 45.3518 77.2076 45.3518 352.156 70.7946 77.2076 70.7946 -219.033 GPRESSURE: 47206000 590.998 88.6221 28.2607 -83.484 596.785 -30.142 23.807 129.534 -283.043 PRESSAVG: 47206000 -75.2577 -30.4217 -2.83716 -30.4217 16.6248 34.7064 -2.83716 34.7064 3.2293 GPRESSAVG: 47206000 -74.3695 -29.692 -3.86414 -29.3149 17.8327 34.0756 -0.716301 32.6534 3.6585 TIMING: 47206000 CPU: 53012.4, 0.00836835/step Wall: 53012.4, 0.00836835/step, 6.49477 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47206000 1884.3887 10325.7207 6812.0404 83.8655 -67816.0091 -495.6482 0.0000 0.0000 21960.3169 -27245.3253 310.3323 -49205.6421 -27074.1056 310.4194 283.8969 301.5798 311128.0554 -18.4679 -17.6261 PRESSURE: 47206500 75.1963 -116.334 -350.061 -116.334 -162.734 -76.447 -350.061 -76.447 240.506 GPRESSURE: 47206500 169.983 -139.54 -390.216 -239.058 -105.273 -113.268 -176.802 -186.753 146.449 PRESSAVG: 47206500 -48.7297 71.8991 16.7377 71.8991 21.588 49.2444 16.7377 49.2444 -22.3714 GPRESSAVG: 47206500 -49.3425 71.2336 15.5714 69.4648 24.6877 50.7947 17.9316 50.0422 -22.0623 TIMING: 47206500 CPU: 53016.6, 0.00837737/step Wall: 53016.6, 0.00837737/step, 6.5006 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47206500 1919.1503 10399.5021 6831.5614 90.4312 -67777.5768 -556.8446 0.0000 0.0000 21972.8130 -27120.9633 310.5089 -49093.7763 -26952.6746 310.2123 50.9896 70.3863 310209.8175 -16.5044 -15.5724 LDB: ============= START OF LOAD BALANCING ============== 53020.5 LDB: ============== END OF LOAD BALANCING =============== 53020.5 LDB: =============== DONE WITH MIGRATION ================ 53020.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53020.8 LDB: Largest compute 754 load 0.041404 is 13.9% of average load 0.298138 LDB: Average compute 0.010247 is 3.4% of average load 0.298138 LDB: TIME 53020.8 LOAD: AVG 0.298138 MAX 0.326554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53020.9 LOAD: AVG 0.298138 MAX 0.326554 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53020.9 LOAD: AVG 0.298138 MAX 0.314465 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53020.9 LDB: =============== DONE WITH MIGRATION ================ 53020.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47207000 62.2966 -441.806 33.7723 -441.806 -15.0613 347.107 33.7723 347.107 -266.232 GPRESSURE: 47207000 162.945 -185.999 118.672 -416.683 -231.649 274.706 126.596 241.113 -58.5434 PRESSAVG: 47207000 22.5242 39.5547 13.0133 39.5547 -16.2898 7.78915 13.0133 7.78915 -14.5726 GPRESSAVG: 47207000 23.007 39.4806 13.2809 38.3969 -16.0479 7.34653 11.3739 4.90341 -12.7195 TIMING: 47207000 CPU: 53020.8, 0.00846198/step Wall: 53020.8, 0.00846198/step, 6.56508 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47207000 1859.5065 10465.6770 6848.4390 70.4937 -67639.2167 -763.7980 0.0000 0.0000 21867.0464 -27291.8521 309.0143 -49158.8985 -27124.9712 309.9310 -72.9990 -42.4159 308493.1323 -2.7794 -1.9201 PRESSURE: 47207500 -206.327 -268.741 -179.272 -268.741 -362.81 115.877 -179.272 115.877 -246.64 GPRESSURE: 47207500 -258.05 -36.1198 -143.807 -265.398 -195.12 217.641 -226.799 -13.866 -299.766 PRESSAVG: 47207500 -74.2126 -3.06295 -8.19585 -3.06295 -3.35134 13.1955 -8.19585 13.1955 -10.8381 GPRESSAVG: 47207500 -72.9647 -0.335013 -8.37174 -1.52792 -3.41789 12.6903 -8.60199 14.3667 -12.1436 TIMING: 47207500 CPU: 53025, 0.00840437/step Wall: 53025, 0.00840437/step, 6.51922 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47207500 1860.4769 10370.4222 6822.1984 89.8525 -67701.7245 -730.4449 0.0000 0.0000 22044.4354 -27244.7838 311.5210 -49289.2193 -27077.3645 310.6340 -271.9255 -250.9788 310480.1953 -29.4673 -29.5087 PRESSURE: 47208000 218.844 -86.8217 42.5924 -86.8217 -3.85209 -331.143 42.5924 -331.143 -58.8845 GPRESSURE: 47208000 325.507 20.1054 43.6522 -125.571 -10.0186 -361.99 -84.2585 -217.471 -105.628 PRESSAVG: 47208000 48.1649 -63.8154 62.2931 -63.8154 -45.7436 -64.8596 62.2931 -64.8596 13.2831 GPRESSAVG: 47208000 44.514 -63.7622 60.0232 -66.4415 -45.9716 -64.2537 64.3919 -65.3158 13.2113 TIMING: 47208000 CPU: 53029.2, 0.0084432/step Wall: 53029.2, 0.0084432/step, 6.54817 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47208000 1901.1293 10407.7596 6841.1627 104.1756 -67724.0952 -573.5229 0.0000 0.0000 21912.6842 -27130.7067 309.6592 -49043.3909 -26962.5539 311.0227 52.0356 69.9536 311356.8856 5.2348 3.9179 LDB: ============= START OF LOAD BALANCING ============== 53034 LDB: ============== END OF LOAD BALANCING =============== 53034 LDB: =============== DONE WITH MIGRATION ================ 53034 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53034.4 LDB: Largest compute 754 load 0.043401 is 14.6% of average load 0.298135 LDB: Average compute 0.010243 is 3.4% of average load 0.298135 LDB: TIME 53034.4 LOAD: AVG 0.298135 MAX 0.32144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53034.4 LOAD: AVG 0.298135 MAX 0.32144 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53034.4 LOAD: AVG 0.298135 MAX 0.314412 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53034.4 LDB: =============== DONE WITH MIGRATION ================ 53034.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47208500 -61.7782 180.862 281.585 180.862 -345.53 -202.231 281.585 -202.231 379.818 GPRESSURE: 47208500 10.4415 309.954 313.794 135.992 -254.971 -338.356 90.7265 -42.6026 289.808 PRESSAVG: 47208500 9.39757 3.27444 9.89914 3.27444 -5.78411 -92.9476 9.89914 -92.9476 -44.5546 GPRESSAVG: 47208500 12.486 4.23624 11.2991 3.5632 -5.06688 -93.9008 7.84631 -92.3018 -44.7803 TIMING: 47208500 CPU: 53033.5, 0.00848826/step Wall: 53033.5, 0.00848826/step, 6.58194 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47208500 1890.5871 10421.4279 6867.3458 88.2157 -67927.4311 -496.2068 0.0000 0.0000 22144.3297 -27011.7317 312.9327 -49156.0613 -26824.7110 311.9582 -9.1635 15.0928 311430.5032 -13.6470 -12.4537 PRESSURE: 47209000 -835.159 4.23695 -127.525 4.23695 -520.086 -182.912 -127.525 -182.912 508.173 GPRESSURE: 47209000 -679.504 -52.0418 -120.272 87.6126 -524.138 -125.957 -192.208 -204.565 375.965 PRESSAVG: 47209000 -5.58837 -20.5372 0.275586 -20.5372 -46.4164 18.5853 0.275586 18.5853 38.8493 GPRESSAVG: 47209000 -5.6304 -22.3276 1.19461 -21.4781 -45.5608 19.8683 0.793991 17.4906 39.1243 TIMING: 47209000 CPU: 53037.7, 0.00838196/step Wall: 53037.7, 0.00838196/step, 6.49835 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47209000 1930.0564 10297.5658 6873.0465 83.4566 -67684.9679 -766.9637 0.0000 0.0000 22045.4296 -27222.3766 311.5351 -49267.8062 -27043.7521 311.2276 -282.3573 -275.8927 311430.8624 -4.3852 -4.0223 PRESSURE: 47209500 -372.454 -92.0876 -167.372 -92.0876 -469.573 -12.6136 -167.372 -12.6136 -1112.77 GPRESSURE: 47209500 -315.886 -70.4779 -107.554 -6.51822 -466.419 209.963 -117.834 11.7252 -1129.65 PRESSAVG: 47209500 -8.64336 20.1744 -72.5666 20.1744 12.3171 -3.97606 -72.5666 -3.97606 -23.1111 GPRESSAVG: 47209500 -9.32719 23.1861 -73.0218 23.2499 12.2007 -2.03133 -72.8073 -3.07177 -23.1802 TIMING: 47209500 CPU: 53041.9, 0.00841335/step Wall: 53041.9, 0.00841335/step, 6.52152 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47209500 1855.1408 10244.8415 6866.7896 76.1489 -67598.1996 -831.8066 0.0000 0.0000 22052.9230 -27334.1624 311.6410 -49387.0855 -27158.7668 311.3146 -651.5990 -637.3202 312096.4915 -6.4791 -6.7689 LDB: ============= START OF LOAD BALANCING ============== 53047.5 LDB: ============== END OF LOAD BALANCING =============== 53047.5 LDB: =============== DONE WITH MIGRATION ================ 53047.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53047.9 LDB: Largest compute 952 load 0.041222 is 13.8% of average load 0.297650 LDB: Average compute 0.010234 is 3.4% of average load 0.297650 LDB: TIME 53047.9 LOAD: AVG 0.29765 MAX 0.319663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53047.9 LOAD: AVG 0.29765 MAX 0.319663 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53047.9 LOAD: AVG 0.29765 MAX 0.313942 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53047.9 LDB: =============== DONE WITH MIGRATION ================ 53047.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47210000 -345.528 141.03 388.514 141.03 -311.808 -56.2948 388.514 -56.2948 -551.158 GPRESSURE: 47210000 -223.425 135.933 272.999 43.2683 -513.165 -187.37 329.524 -23.0854 -369.778 PRESSAVG: 47210000 79.5288 3.34249 -77.2745 3.34249 -20.5297 4.71284 -77.2745 4.71284 3.88525 GPRESSAVG: 47210000 78.772 2.05748 -78.4141 1.40697 -20.4793 5.28564 -77.2522 4.44728 5.10832 TIMING: 47210000 CPU: 53046.2, 0.00855095/step Wall: 53046.2, 0.00855094/step, 6.62698 hours remaining, 3852.199219 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: 47210000 1901.7301 10425.8637 6866.1384 78.1272 -67603.3236 -764.9219 0.0000 0.0000 21778.4790 -27317.9070 307.7627 -49096.3860 -27152.3040 310.2699 -402.8315 -368.7896 311313.6441 20.9614 21.1337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47210000 WRITING COORDINATES TO DCD FILE AT STEP 47210000 WRITING COORDINATES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47210500 194.918 453.457 87.48 453.457 198.148 60.8224 87.48 60.8224 208.153 GPRESSURE: 47210500 340.895 409.661 -26.4338 355.029 270.041 -84.2037 141.867 -75.258 88.1451 PRESSAVG: 47210500 6.34351 5.18128 -42.8806 5.18128 -46.5499 60.459 -42.8806 60.459 25.9062 GPRESSAVG: 47210500 6.84214 4.66307 -43.6989 5.5614 -45.369 60.8613 -43.2613 59.4956 25.2396 TIMING: 47210500 CPU: 53050.3, 0.00833996/step Wall: 53050.3, 0.00833996/step, 6.46231 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47210500 1892.6011 10244.8866 6827.1852 88.0706 -67851.4541 -478.7615 0.0000 0.0000 21931.4040 -27346.0680 309.9237 -49277.4720 -27170.8603 309.7365 200.4062 233.0271 312900.5638 -4.7667 -4.4291 PRESSURE: 47211000 -241.608 -124.371 72.5777 -124.371 222.374 -40.8769 72.5777 -40.8769 205.522 GPRESSURE: 47211000 -85.3232 -14.9589 90.4329 -85.7225 35.4324 5.01069 -17.3397 18.1573 291.998 PRESSAVG: 47211000 -30.7529 47.4196 35.0561 47.4196 -8.33416 21.981 35.0561 21.981 -1.44823 GPRESSAVG: 47211000 -30.9414 47.1834 36.2952 48.7437 -8.6279 21.6189 34.5123 23.9152 -1.617 TIMING: 47211000 CPU: 53054.5, 0.00838312/step Wall: 53054.5, 0.00838312/step, 6.49459 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47211000 1959.6688 10305.6575 6858.1997 92.0118 -67987.1674 -456.6959 0.0000 0.0000 21899.4100 -27328.9153 309.4716 -49228.3254 -27162.3879 309.9806 62.0960 80.7025 312414.4597 -13.5118 -13.7288 PRESSURE: 47211500 -572.04 -66.2292 144.033 -66.2292 -102.307 -356.291 144.033 -356.291 332.341 GPRESSURE: 47211500 -547.287 44.4998 59.2382 -105.194 -107.832 -299.883 -55.5833 -94.4178 435.296 PRESSAVG: 47211500 15.179 39.0652 -57.7804 39.0652 -4.26414 3.44214 -57.7804 3.44214 -32.16 GPRESSAVG: 47211500 13.7986 37.7148 -54.5169 39.1262 -4.07264 2.26502 -59.0666 4.66672 -31.415 TIMING: 47211500 CPU: 53058.7, 0.00835265/step Wall: 53058.7, 0.00835265/step, 6.46982 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47211500 1865.9070 10308.7990 6808.2462 79.3934 -67737.0787 -724.0368 0.0000 0.0000 22019.8840 -27378.8860 311.1741 -49398.7699 -27203.5283 310.2115 -114.0017 -73.2742 312466.1129 -7.0817 -7.2297 LDB: ============= START OF LOAD BALANCING ============== 53060.9 LDB: ============== END OF LOAD BALANCING =============== 53060.9 LDB: =============== DONE WITH MIGRATION ================ 53060.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53061.3 LDB: Largest compute 754 load 0.042003 is 14.1% of average load 0.297151 LDB: Average compute 0.010214 is 3.4% of average load 0.297151 LDB: TIME 53061.3 LOAD: AVG 0.297151 MAX 0.316226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53061.3 LOAD: AVG 0.297151 MAX 0.316226 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53061.3 LOAD: AVG 0.297151 MAX 0.313109 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53061.3 LDB: =============== DONE WITH MIGRATION ================ 53061.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47212000 357.27 328.303 14.0113 328.303 -92.6828 -169.41 14.0113 -169.41 -48.6467 GPRESSURE: 47212000 279.359 290.274 -117.447 395.58 -45.7775 -247.653 169.348 205.271 19.3169 PRESSAVG: 47212000 7.2093 43.3143 12.3095 43.3143 -39.4012 -54.3763 12.3095 -54.3763 -10.4616 GPRESSAVG: 47212000 5.90255 44.7688 11.3833 45.7837 -39.7084 -54.5759 13.3012 -53.5056 -9.06572 TIMING: 47212000 CPU: 53062.9, 0.0084119/step Wall: 53062.9, 0.0084119/step, 6.51455 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47212000 1855.3000 10215.8336 6798.6671 76.1735 -67679.0406 -618.3803 0.0000 0.0000 21760.2825 -27591.1641 307.5055 -49351.4466 -27420.1507 308.9210 71.9800 84.2993 311456.9912 -14.2178 -14.2905 PRESSURE: 47212500 -83.8789 161.335 -164.372 161.335 144.789 -50.6932 -164.372 -50.6932 113.902 GPRESSURE: 47212500 -116.901 244.646 -57.4819 -134.922 -5.02548 -223.674 55.9394 -83.1222 353.447 PRESSAVG: 47212500 24.0119 96.9917 -0.313876 96.9917 -26.7507 -75.7274 -0.313876 -75.7274 2.61673 GPRESSAVG: 47212500 21.5869 99.1065 0.50715 96.8255 -26.6843 -75.7854 -0.613432 -78.1791 4.58445 TIMING: 47212500 CPU: 53067.1, 0.00838512/step Wall: 53067.1, 0.00838512/step, 6.49264 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47212500 1855.5620 10408.2137 6831.4385 81.4035 -67889.6653 -596.0584 0.0000 0.0000 21904.7306 -27404.3754 309.5468 -49309.1060 -27223.7347 308.1543 58.2709 77.1738 311367.2381 -0.0407 -0.1710 PRESSURE: 47213000 120.073 74.5637 195.605 74.5637 102.581 153.559 195.605 153.559 -494.053 GPRESSURE: 47213000 140.18 185.538 129.789 14.381 55.4584 138.872 225.104 292.216 -387.968 PRESSAVG: 47213000 2.71721 75.5966 48.9874 75.5966 -5.39562 -18.2853 48.9874 -18.2853 -2.50608 GPRESSAVG: 47213000 4.49486 77.3932 49.1811 74.8426 -4.90049 -16.806 48.2629 -18.5861 -3.8474 TIMING: 47213000 CPU: 53071.3, 0.00836061/step Wall: 53071.3, 0.00836061/step, 6.47251 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47213000 1913.6420 10423.5229 6757.0856 76.4198 -67807.9966 -618.2045 0.0000 0.0000 22027.3345 -27228.1963 311.2794 -49255.5308 -27056.3636 309.5759 -90.4665 -64.1099 310799.5814 -1.7282 -1.4177 LDB: ============= START OF LOAD BALANCING ============== 53074.4 LDB: ============== END OF LOAD BALANCING =============== 53074.4 LDB: =============== DONE WITH MIGRATION ================ 53074.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53074.7 LDB: Largest compute 754 load 0.042999 is 14.4% of average load 0.297769 LDB: Average compute 0.010226 is 3.4% of average load 0.297769 LDB: TIME 53074.7 LOAD: AVG 0.297769 MAX 0.316071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53074.7 LOAD: AVG 0.297769 MAX 0.316071 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53074.7 LOAD: AVG 0.297769 MAX 0.313708 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53074.7 LDB: =============== DONE WITH MIGRATION ================ 53074.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47213500 219.922 -29.4377 104.345 -29.4377 162.103 -381.673 104.345 -381.673 68.6505 GPRESSURE: 47213500 282.8 42.6553 85.477 168.025 146.44 -354.066 105.403 -428.19 113.212 PRESSAVG: 47213500 39.1981 82.9287 41.6072 82.9287 -14.3828 -46.5901 41.6072 -46.5901 12.241 GPRESSAVG: 47213500 37.9894 80.4217 43.2662 83.0924 -15.8762 -46.8249 40.2562 -46.2905 12.8223 TIMING: 47213500 CPU: 53075.5, 0.00844902/step Wall: 53075.5, 0.00844902/step, 6.53978 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47213500 1909.8836 10518.4696 6839.2098 87.2107 -67804.3887 -582.6636 0.0000 0.0000 21927.5407 -27104.7380 309.8692 -49032.2787 -26934.6599 311.4649 150.2250 180.8171 311079.7583 12.3521 11.6452 PRESSURE: 47214000 503.644 -15.7355 -84.5476 -15.7355 165.384 141.87 -84.5476 141.87 311.314 GPRESSURE: 47214000 392.088 19.3387 -97.4095 84.1454 369.584 113.883 3.34032 40.9704 320.548 PRESSAVG: 47214000 -3.99891 7.9093 -36.6884 7.9093 -5.86231 -6.66187 -36.6884 -6.66187 -10.934 GPRESSAVG: 47214000 -2.76821 10.7611 -37.2423 10.9147 -5.65473 -5.58267 -36.9872 -5.18653 -11.0226 TIMING: 47214000 CPU: 53079.7, 0.00846522/step Wall: 53079.7, 0.00846522/step, 6.55114 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47214000 1868.9399 10508.9279 6861.2010 87.9535 -67773.0598 -649.4447 0.0000 0.0000 21944.7924 -27150.6899 310.1129 -49095.4823 -26979.8380 310.5359 326.7807 360.7401 310873.9882 -6.9317 -6.4818 PRESSURE: 47214500 -350.909 112.451 352.356 112.451 -97.3984 -101.408 352.356 -101.408 447.037 GPRESSURE: 47214500 -485.704 58.0346 500.164 -161.995 62.7843 -258.972 213.029 85.2759 399.524 PRESSAVG: 47214500 19.534 -33.6044 -13.6571 -33.6044 12.4627 -14.9286 -13.6571 -14.9286 1.09437 GPRESSAVG: 47214500 18.3745 -34.4712 -12.9853 -33.4138 11.7151 -16.1447 -17.3378 -17.1618 0.109153 TIMING: 47214500 CPU: 53083.9, 0.00841709/step Wall: 53083.9, 0.00841709/step, 6.51272 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47214500 1877.6628 10442.6095 6849.5477 87.8461 -67496.7926 -760.4073 0.0000 0.0000 21954.7607 -27044.7730 310.2538 -48999.5337 -26872.9726 310.8900 -0.4236 -7.7986 311497.4985 11.0303 10.0663 LDB: ============= START OF LOAD BALANCING ============== 53087.9 LDB: ============== END OF LOAD BALANCING =============== 53087.9 LDB: =============== DONE WITH MIGRATION ================ 53087.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53088.2 LDB: Largest compute 754 load 0.041304 is 13.9% of average load 0.296655 LDB: Average compute 0.010223 is 3.4% of average load 0.296655 LDB: TIME 53088.2 LOAD: AVG 0.296655 MAX 0.327931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53088.2 LOAD: AVG 0.296655 MAX 0.327931 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53088.2 LOAD: AVG 0.296655 MAX 0.311543 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53088.2 LDB: =============== DONE WITH MIGRATION ================ 53088.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47215000 -233.806 283.305 445.96 283.305 -22.8959 190.171 445.96 190.171 -120.158 GPRESSURE: 47215000 -223.685 297.863 304.459 230.886 -22.8184 296.728 131.795 269.066 -116.876 PRESSAVG: 47215000 -14.8094 15.8857 63.8665 15.8857 -53.0982 -92.5567 63.8665 -92.5567 8.43177 GPRESSAVG: 47215000 -14.2632 14.9704 61.1613 17.5162 -53.5145 -91.5406 64.7809 -93.1353 7.31523 TIMING: 47215000 CPU: 53088.2, 0.0084746/step Wall: 53088.2, 0.0084746/step, 6.55604 hours remaining, 3852.199219 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: 47215000 1822.1465 10322.3249 6841.5826 93.3572 -67767.6179 -487.6363 0.0000 0.0000 21930.3402 -27245.5027 309.9087 -49175.8429 -27075.0220 311.0862 -125.6202 -121.1264 313173.0649 -19.8253 -20.1542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47215000 WRITING COORDINATES TO DCD FILE AT STEP 47215000 WRITING COORDINATES TO RESTART FILE AT STEP 47215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47215500 154.685 363.704 85.5071 363.704 -70.3687 -19.3391 85.5071 -19.3391 -7.70661 GPRESSURE: 47215500 189.599 237.581 136.512 174.532 -58.8399 -18.6786 28.1583 104.156 -47.7488 PRESSAVG: 47215500 42.713 -34.6253 54.4585 -34.6253 -104.87 1.65646 54.4585 1.65646 5.78619 GPRESSAVG: 47215500 44.6595 -35.1442 55.7591 -35.4293 -104.144 1.00238 55.0081 1.47363 5.51423 TIMING: 47215500 CPU: 53092.4, 0.00845081/step Wall: 53092.4, 0.00845081/step, 6.53647 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47215500 1855.0644 10137.0136 6814.3943 79.5764 -67928.4807 -381.7182 0.0000 0.0000 22135.5325 -27288.6176 312.8084 -49424.1502 -27119.7297 309.6763 25.5366 27.6702 311064.6745 -18.7903 -17.9903 PRESSURE: 47216000 88.8871 194.493 -493.256 194.493 625.417 -439.191 -493.256 -439.191 -121.696 GPRESSURE: 47216000 100.492 245.84 -383.497 137.141 647.637 -361.924 -473.148 -432.414 -71.5901 PRESSAVG: 47216000 15.4555 45.9489 -53.4636 45.9489 -46.4506 -15.7602 -53.4636 -15.7602 40.5125 GPRESSAVG: 47216000 16.9718 47.5948 -52.8821 47.6508 -44.942 -15.3022 -53.5113 -15.7364 40.661 TIMING: 47216000 CPU: 53096.6, 0.00840707/step Wall: 53096.6, 0.00840707/step, 6.50147 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47216000 1899.6200 10424.8443 6819.5294 75.6871 -67597.5967 -571.4116 0.0000 0.0000 21819.2850 -27130.0425 308.3393 -48949.3275 -26974.8061 310.6848 197.5359 225.5129 311224.5376 3.1725 4.2303 LDB: ============= START OF LOAD BALANCING ============== 53101.4 LDB: ============== END OF LOAD BALANCING =============== 53101.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53101.4 LDB: ============= START OF LOAD BALANCING ============== 53101.7 LDB: Largest compute 754 load 0.046194 is 15.5% of average load 0.298056 LDB: Average compute 0.010255 is 3.4% of average load 0.298056 LDB: TIME 53101.7 LOAD: AVG 0.298056 MAX 0.321268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53101.7 LOAD: AVG 0.298056 MAX 0.321268 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53101.7 LOAD: AVG 0.298056 MAX 0.313856 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53101.7 LDB: =============== DONE WITH MIGRATION ================ 53101.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47216500 712.784 543.389 -6.67707 543.389 734.43 -67.3032 -6.67707 -67.3032 65.0861 GPRESSURE: 47216500 624.935 344.399 -58.648 324.13 821.038 246.131 71.663 -94.7225 57.2705 PRESSAVG: 47216500 0.425965 23.7399 -51.8309 23.7399 -32.925 -73.2032 -51.8309 -73.2032 19.4237 GPRESSAVG: 47216500 3.27291 24.2121 -50.9133 22.4842 -34.9498 -72.127 -51.9759 -72.1822 17.3879 TIMING: 47216500 CPU: 53100.8, 0.00845065/step Wall: 53100.8, 0.00845065/step, 6.53399 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47216500 1864.9142 10196.8120 6861.1518 94.4367 -67849.6414 -530.4385 0.0000 0.0000 21959.9218 -27402.8434 310.3267 -49362.7651 -27223.5067 310.1179 504.0999 501.0810 310761.7223 -4.3584 -4.7630 PRESSURE: 47217000 -195.054 -505.776 -415.504 -505.776 -65.7382 -325.379 -415.504 -325.379 -35.0228 GPRESSURE: 47217000 -113.347 -468.434 -345.216 -275.571 -119.05 -187.482 -259.973 -157.276 -13.0877 PRESSAVG: 47217000 65.9524 65.5337 2.59358 65.5337 -89.074 28.3152 2.59358 28.3152 22.0589 GPRESSAVG: 47217000 66.3133 65.6744 3.90952 65.4773 -88.6092 26.3252 2.55598 27.1788 20.1109 TIMING: 47217000 CPU: 53105.1, 0.00852631/step Wall: 53105.1, 0.00852632/step, 6.59132 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47217000 1861.0657 10392.5237 6855.3767 90.1613 -67799.5284 -617.0534 0.0000 0.0000 22097.7714 -27119.6829 312.2748 -49217.4543 -26946.6903 309.8115 -98.6049 -81.8281 311700.9759 -0.3542 -0.7284 PRESSURE: 47217500 105.525 107.261 125.391 107.261 149.892 472.259 125.391 472.259 241.857 GPRESSURE: 47217500 128.135 168.235 306.99 33.8303 236.514 501.788 232.285 493.73 228.739 PRESSAVG: 47217500 45.9715 -15.7662 -2.73826 -15.7662 -48.6271 -9.84723 -2.73826 -9.84723 -15.0883 GPRESSAVG: 47217500 45.9589 -16.061 -3.53655 -14.5094 -48.3612 -10.2445 -2.88576 -8.89241 -13.4194 TIMING: 47217500 CPU: 53109.4, 0.00851897/step Wall: 53109.4, 0.00851897/step, 6.58445 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47217500 1917.0118 10569.9296 6864.5096 76.6355 -67864.0694 -559.3480 0.0000 0.0000 21933.8084 -27061.5224 309.9577 -48995.3308 -26895.3046 311.1553 165.7578 197.7959 311391.1406 -5.9146 -5.2739 LDB: ============= START OF LOAD BALANCING ============== 53115 LDB: ============== END OF LOAD BALANCING =============== 53115 LDB: =============== DONE WITH MIGRATION ================ 53115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53115.3 LDB: Largest compute 754 load 0.043119 is 14.5% of average load 0.297320 LDB: Average compute 0.010213 is 3.4% of average load 0.297320 LDB: TIME 53115.3 LOAD: AVG 0.29732 MAX 0.323227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53115.3 LOAD: AVG 0.29732 MAX 0.323227 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53115.3 LOAD: AVG 0.29732 MAX 0.312874 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53115.4 LDB: =============== DONE WITH MIGRATION ================ 53115.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47218000 -133.345 115.826 -178.156 115.826 -47.9193 220.279 -178.156 220.279 -312.715 GPRESSURE: 47218000 -253.261 178.629 -140.941 142.938 28.0954 266.812 -137.15 177.57 -261.004 PRESSAVG: 47218000 -13.845 41.6736 25.7574 41.6736 21.5643 -22.6803 25.7574 -22.6803 -26.2723 GPRESSAVG: 47218000 -14.4727 42.8177 25.5862 41.2356 25.2499 -22.8588 25.4562 -21.8773 -26.4216 TIMING: 47218000 CPU: 53113.6, 0.00852979/step Wall: 53113.6, 0.00852979/step, 6.59163 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47218000 1933.2921 10444.8653 6813.3213 80.0609 -67631.5209 -624.3758 0.0000 0.0000 21807.4136 -27176.9435 308.1716 -48984.3572 -27010.2285 311.2357 -164.6597 -162.0564 311558.2979 -6.1843 -5.2148 PRESSURE: 47218500 -497.695 -124.993 -40.6832 -124.993 -498.062 60.9443 -40.6832 60.9443 -659.159 GPRESSURE: 47218500 -454.281 -136.069 -102.698 -110.485 -460.888 44.032 -16.1843 26.0753 -639.53 PRESSAVG: 47218500 -74.9862 1.62101 -17.1798 1.62101 65.5875 15.0805 -17.1798 15.0805 -5.12664 GPRESSAVG: 47218500 -73.9743 1.16781 -16.8359 2.0265 67.5731 15.0396 -19.3735 14.2292 -4.15162 TIMING: 47218500 CPU: 53117.8, 0.0084036/step Wall: 53117.8, 0.0084036/step, 6.49295 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47218500 1875.8337 10328.6215 6764.0645 77.0981 -67685.2998 -687.1660 0.0000 0.0000 22015.7829 -27311.0651 311.1161 -49326.8480 -27138.5252 309.6808 -551.6387 -518.2329 311542.4592 -4.8418 -3.5176 PRESSURE: 47219000 -213.117 -64.5584 -189.498 -64.5584 181.685 347.746 -189.498 347.746 -376.722 GPRESSURE: 47219000 -176.074 -36.4151 -363.536 -92.2465 0.659513 430.319 -331.059 233.449 -165.644 PRESSAVG: 47219000 23.4388 14.7116 -1.71564 14.7116 3.72461 -102.539 -1.71564 -102.539 -19.8611 GPRESSAVG: 47219000 24.098 15.0421 -2.89047 13.9622 4.88964 -103.718 -2.18823 -101.665 -18.8873 TIMING: 47219000 CPU: 53122, 0.00839463/step Wall: 53122, 0.00839463/step, 6.48485 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47219000 1932.9738 10353.5341 6814.8273 77.5832 -67432.6382 -740.7316 0.0000 0.0000 21921.2888 -27073.1626 309.7808 -48994.4515 -26906.7790 310.1905 -136.0514 -113.6864 310953.8128 2.4341 3.3668 PRESSURE: 47219500 188.275 91.575 -150.317 91.575 247.256 -201.468 -150.317 -201.468 -43.7772 GPRESSURE: 47219500 131.852 -145.758 -172.522 194.072 287.255 -311.149 -237.334 -290.188 71.0652 PRESSAVG: 47219500 -8.28948 -42.129 43.0953 -42.129 -24.414 -48.9172 43.0953 -48.9172 9.49503 GPRESSAVG: 47219500 -7.14224 -42.4013 43.9658 -42.612 -24.7168 -49.0578 44.3059 -50.0908 10.8714 TIMING: 47219500 CPU: 53126.2, 0.00839471/step Wall: 53126.2, 0.00839471/step, 6.48374 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47219500 1846.6205 10451.7310 6860.3846 79.9674 -67720.2251 -582.9276 0.0000 0.0000 21912.5575 -27151.8918 309.6574 -49064.4492 -26974.9980 311.4141 130.5848 163.3907 310423.0569 -7.7362 -6.9959 LDB: ============= START OF LOAD BALANCING ============== 53128.5 LDB: ============== END OF LOAD BALANCING =============== 53128.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53128.5 LDB: ============= START OF LOAD BALANCING ============== 53128.8 LDB: Largest compute 754 load 0.042399 is 14.3% of average load 0.297341 LDB: Average compute 0.010220 is 3.4% of average load 0.297341 LDB: TIME 53128.8 LOAD: AVG 0.297341 MAX 0.317485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53128.8 LOAD: AVG 0.297341 MAX 0.317485 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53128.8 LOAD: AVG 0.297341 MAX 0.313573 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53128.8 LDB: =============== DONE WITH MIGRATION ================ 53128.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47220000 WRITING COORDINATES TO RESTART FILE AT STEP 47220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47220000 -231.88 39.6039 -199.435 39.6039 -259.898 236.337 -199.435 236.337 530.113 GPRESSURE: 47220000 -75.1791 -6.04905 -293.544 54.7558 -259.515 244.259 -129.498 167.069 496.55 PRESSAVG: 47220000 24.1234 2.89002 55.6402 2.89002 -53.0766 -0.448253 55.6402 -0.448253 1.4402 GPRESSAVG: 47220000 26.0078 2.47896 55.3328 2.08616 -52.0305 0.190511 56.595 -0.242893 1.29448 TIMING: 47220000 CPU: 53130.5, 0.0085685/step Wall: 53130.5, 0.0085685/step, 6.61679 hours remaining, 3852.199219 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: 47220000 1911.0559 10350.5869 6785.3312 84.9927 -67463.0946 -743.1579 0.0000 0.0000 22145.1803 -26929.1054 312.9447 -49074.2857 -26745.0818 311.3314 12.7786 53.9520 310822.3760 -9.1710 -8.2427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47220000 PRESSURE: 47220500 59.116 107.176 -164.977 107.176 87.1274 -154.784 -164.977 -154.784 433.144 GPRESSURE: 47220500 200.286 157.973 -178.498 67.6424 223.348 -349.893 -154.562 -4.7753 235.836 PRESSAVG: 47220500 -65.8684 5.83663 -54.9576 5.83663 19.0309 -14.3662 -54.9576 -14.3662 -12.7625 GPRESSAVG: 47220500 -67.1386 6.20322 -55.2278 6.44457 18.9741 -16.4482 -54.5625 -11.461 -11.6102 TIMING: 47220500 CPU: 53134.7, 0.00835366/step Wall: 53134.7, 0.00835366/step, 6.44972 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47220500 1883.8476 10407.2659 6780.0451 92.7368 -67934.7764 -492.4165 0.0000 0.0000 22065.1936 -27198.1038 311.8144 -49263.2974 -27027.2228 311.8068 193.1293 219.8235 310448.5757 -19.8667 -19.9249 PRESSURE: 47221000 320.087 -367.699 -442.078 -367.699 457.913 525.256 -442.078 525.256 711.464 GPRESSURE: 47221000 336.845 -256.079 -250.275 -435.301 465.547 386.991 -475.302 537.045 715.814 PRESSAVG: 47221000 -55.0908 -6.75761 -36.9154 -6.75761 43.4449 -12.3617 -36.9154 -12.3617 -3.57964 GPRESSAVG: 47221000 -55.9567 -5.85838 -37.7348 -6.57284 43.5515 -13.2282 -35.5496 -12.7581 -4.20703 TIMING: 47221000 CPU: 53138.9, 0.00841517/step Wall: 53138.9, 0.00841517/step, 6.49605 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47221000 1870.6230 10393.3328 6811.3292 87.2022 -67800.9102 -548.6088 0.0000 0.0000 22057.7515 -27129.2803 311.7092 -49187.0318 -26958.0984 312.0777 496.4877 506.0686 311082.1112 -5.0752 -5.5374 LDB: ============= START OF LOAD BALANCING ============== 53142 LDB: ============== END OF LOAD BALANCING =============== 53142 LDB: =============== DONE WITH MIGRATION ================ 53142 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53142.3 LDB: Largest compute 952 load 0.043395 is 14.5% of average load 0.298605 LDB: Average compute 0.010216 is 3.4% of average load 0.298605 LDB: TIME 53142.3 LOAD: AVG 0.298605 MAX 0.322572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53142.3 LOAD: AVG 0.298605 MAX 0.322572 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53142.3 LOAD: AVG 0.298605 MAX 0.314939 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53142.3 LDB: =============== DONE WITH MIGRATION ================ 53142.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47221500 193.023 139.083 -188.97 139.083 -320.678 58.0183 -188.97 58.0183 157.14 GPRESSURE: 47221500 223.104 194.562 -234.271 165.676 -275.847 87.6158 -109.906 -69.2524 120.656 PRESSAVG: 47221500 31.9553 36.7084 10.0243 36.7084 -20.9311 45.9905 10.0243 45.9905 -9.3714 GPRESSAVG: 47221500 32.0356 37.996 10.2392 36.4382 -20.0372 46.0951 9.35003 43.6222 -9.99814 TIMING: 47221500 CPU: 53143.1, 0.00841281/step Wall: 53143.1, 0.00841281/step, 6.49305 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47221500 1877.1356 10470.5040 6886.7974 98.0959 -67797.3259 -576.0984 0.0000 0.0000 21910.2237 -27130.6678 309.6244 -49040.8915 -26955.1528 310.9396 9.8284 22.6377 311160.9619 0.5509 0.6667 PRESSURE: 47222000 -297.879 -125.182 -312.302 -125.182 -363.484 226.736 -312.302 226.736 -811.093 GPRESSURE: 47222000 -121.865 93.8028 -412.122 -218.617 -527.219 287.636 -277.775 39.8202 -757.151 PRESSAVG: 47222000 17.3613 71.3176 27.3402 71.3176 -48.0556 -13.4936 27.3402 -13.4936 17.5507 GPRESSAVG: 47222000 17.336 71.5892 27.0482 73.0569 -45.4439 -11.0076 27.953 -9.83683 17.6877 TIMING: 47222000 CPU: 53147.3, 0.00846722/step Wall: 53147.3, 0.00846721/step, 6.53387 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47222000 1937.3714 10410.6257 6855.3270 77.0930 -67816.1573 -703.1750 0.0000 0.0000 22168.4075 -27070.5076 313.2730 -49238.9151 -26891.5161 310.7807 -490.8185 -468.7451 312369.1014 -4.3812 -3.4734 PRESSURE: 47222500 -446.122 -298.415 -98.4402 -298.415 -1296.4 -473.247 -98.4402 -473.247 -319.106 GPRESSURE: 47222500 -363.499 -184.36 -243.97 -202.935 -1230.44 -335.242 -13.4443 -312.882 -391.234 PRESSAVG: 47222500 13.5757 -2.16082 17.9632 -2.16082 -9.58232 22.4472 17.9632 22.4472 -13.699 GPRESSAVG: 47222500 13.3443 -2.92691 19.3156 -2.05733 -8.97635 22.3537 18.1835 22.6994 -15.0434 TIMING: 47222500 CPU: 53151.5, 0.00840842/step Wall: 53151.5, 0.00840842/step, 6.48733 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47222500 1873.9885 10223.9938 6861.3542 91.2091 -67602.9952 -836.6260 0.0000 0.0000 21963.3217 -27425.7538 310.3748 -49389.0755 -27249.5994 311.1384 -687.2083 -661.7248 312028.2606 -3.2352 -3.5585 LDB: ============= START OF LOAD BALANCING ============== 53155.4 LDB: ============== END OF LOAD BALANCING =============== 53155.4 LDB: =============== DONE WITH MIGRATION ================ 53155.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53155.8 LDB: Largest compute 754 load 0.045315 is 15.2% of average load 0.297235 LDB: Average compute 0.010209 is 3.4% of average load 0.297235 LDB: TIME 53155.8 LOAD: AVG 0.297235 MAX 0.321751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53155.8 LOAD: AVG 0.297235 MAX 0.321751 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53155.8 LOAD: AVG 0.297235 MAX 0.31353 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53155.8 LDB: =============== DONE WITH MIGRATION ================ 53155.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47223000 -491.828 -186.085 -267.309 -186.085 -598.448 -98.7703 -267.309 -98.7703 302.708 GPRESSURE: 47223000 -400.683 -177.938 -264.005 -178.884 -480.891 -4.15041 -446.349 -17.865 110.667 PRESSAVG: 47223000 -46.2627 25.1517 36.9387 25.1517 31.2862 -10.5235 36.9387 -10.5235 -6.5346 GPRESSAVG: 47223000 -46.3168 26.4469 37.1302 23.6168 31.7954 -9.13521 37.4471 -11.9755 -6.19417 TIMING: 47223000 CPU: 53155.7, 0.00841218/step Wall: 53155.7, 0.00841219/step, 6.48907 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47223000 1890.4274 10374.0663 6890.8796 94.4061 -67537.4934 -843.0687 0.0000 0.0000 21854.0160 -27276.7668 308.8301 -49130.7828 -27102.2566 309.1119 -262.5228 -256.9691 311047.3005 -7.1704 -6.9052 PRESSURE: 47223500 -123.264 -139.559 109.811 -139.559 -951.749 190.77 109.811 190.77 -14.8679 GPRESSURE: 47223500 49.2834 -169.194 178.021 -228.436 -897.011 203.769 84.0526 181.186 -190.826 PRESSAVG: 47223500 19.3409 -12.9937 5.18529 -12.9937 -14.1772 35.9678 5.18529 35.9678 41.3753 GPRESSAVG: 47223500 20.6287 -11.7844 6.63468 -12.4979 -13.8953 36.2741 4.3988 33.8194 39.2128 TIMING: 47223500 CPU: 53160, 0.00843918/step Wall: 53160, 0.00843918/step, 6.50871 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47223500 1833.3079 10413.1443 6835.9521 84.3036 -67793.2782 -757.1609 0.0000 0.0000 22056.4901 -27327.2412 311.6914 -49383.7313 -27149.9663 310.4672 -363.2936 -346.1844 309893.9032 15.5130 15.3154 PRESSURE: 47224000 -65.0219 179.312 -437.512 179.312 78.4757 90.5446 -437.512 90.5446 298.666 GPRESSURE: 47224000 19.2083 174.705 -430.096 235.825 62.5138 102.473 -329.298 47.758 277.006 PRESSAVG: 47224000 -16.7678 -38.7097 60.343 -38.7097 7.18268 -0.57491 60.343 -0.57491 0.107944 GPRESSAVG: 47224000 -16.2208 -39.753 60.0498 -40.3677 6.33067 -1.07332 60.5323 1.34983 0.597066 TIMING: 47224000 CPU: 53164.1, 0.00834099/step Wall: 53164.1, 0.00834099/step, 6.43183 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47224000 1860.5491 10435.9573 6854.0452 86.3657 -67502.2396 -791.0900 0.0000 0.0000 21925.9222 -27130.4902 309.8463 -49056.4124 -26961.3989 310.2409 104.0400 119.5762 312132.8958 -3.1591 -3.0977 LDB: ============= START OF LOAD BALANCING ============== 53168.9 LDB: ============== END OF LOAD BALANCING =============== 53168.9 LDB: =============== DONE WITH MIGRATION ================ 53168.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53169.2 LDB: Largest compute 754 load 0.040091 is 13.5% of average load 0.296957 LDB: Average compute 0.010192 is 3.4% of average load 0.296957 LDB: TIME 53169.2 LOAD: AVG 0.296957 MAX 0.320176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53169.2 LOAD: AVG 0.296957 MAX 0.320176 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53169.2 LOAD: AVG 0.296957 MAX 0.312687 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53169.2 LDB: =============== DONE WITH MIGRATION ================ 53169.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47224500 -74.9817 182.224 87.4317 182.224 474.598 137.326 87.4317 137.326 -129.982 GPRESSURE: 47224500 33.2481 140.256 24.1419 259.552 522.726 218.188 125.176 67.4665 -189.308 PRESSAVG: 47224500 -1.67555 19.9972 25.196 19.9972 -31.4421 60.9749 25.196 60.9749 6.1879 GPRESSAVG: 47224500 -0.885168 22.3884 25.49 20.8082 -31.0662 62.2044 27.4885 61.8994 7.87249 TIMING: 47224500 CPU: 53168.3, 0.00835628/step Wall: 53168.3, 0.00835628/step, 6.44246 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47224500 1869.0184 10312.5151 6884.5576 94.7940 -67832.8900 -526.3398 0.0000 0.0000 22083.1802 -27115.1646 312.0686 -49198.3448 -26950.4007 311.4060 89.8783 122.2221 311901.7621 -8.9766 -8.0263 WRITING COORDINATES TO DCD FILE AT STEP 47225000 WRITING COORDINATES TO RESTART FILE AT STEP 47225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47225000 534.912 49.7041 16.4739 49.7041 75.6285 -34.944 16.4739 -34.944 -188.974 GPRESSURE: 47225000 605.69 -160.785 -176.907 160.775 -18.9368 57.9527 -95.5861 -102.86 -184.277 PRESSAVG: 47225000 5.35737 -3.20369 46.1324 -3.20369 -2.88997 -21.7632 46.1324 -21.7632 2.69879 GPRESSAVG: 47225000 5.01 -2.34992 45.4661 -2.55817 -3.51642 -23.6286 44.7448 -21.9393 3.67753 TIMING: 47225000 CPU: 53172.5, 0.00836585/step Wall: 53172.5, 0.00836585/step, 6.44868 hours remaining, 3852.199219 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: 47225000 1891.5735 10374.8710 6769.1578 90.5987 -67898.3271 -569.1199 0.0000 0.0000 22155.6722 -27185.5738 313.0930 -49341.2460 -27014.7741 311.0919 140.5222 134.1586 310230.8953 1.7221 1.7237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47225000 PRESSURE: 47225500 38.7401 311.528 -353.648 311.528 93.6221 -124.531 -353.648 -124.531 -569.769 GPRESSURE: 47225500 349.037 32.6013 -344.648 462.421 -149.621 -244.59 -47.2504 38.9094 -514.401 PRESSAVG: 47225500 9.41025 3.78716 71.259 3.78716 25.7899 5.95364 71.259 5.95364 1.90906 GPRESSAVG: 47225500 8.82021 2.99775 71.7938 4.86861 25.2089 6.39963 71.428 5.84455 1.39071 TIMING: 47225500 CPU: 53176.7, 0.00844039/step Wall: 53176.7, 0.00844039/step, 6.50496 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47225500 1851.1459 10300.6986 6854.9917 92.7853 -67726.0696 -670.5290 0.0000 0.0000 21866.4144 -27430.5628 309.0053 -49296.9772 -27260.3988 310.2638 -145.8024 -104.9951 310423.8061 12.3697 11.8066 LDB: ============= START OF LOAD BALANCING ============== 53182.3 LDB: ============== END OF LOAD BALANCING =============== 53182.3 LDB: =============== DONE WITH MIGRATION ================ 53182.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53182.6 LDB: Largest compute 754 load 0.043134 is 14.5% of average load 0.297212 LDB: Average compute 0.010216 is 3.4% of average load 0.297212 LDB: TIME 53182.7 LOAD: AVG 0.297212 MAX 0.322838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53182.7 LOAD: AVG 0.297212 MAX 0.322838 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53182.7 LOAD: AVG 0.297212 MAX 0.313492 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53182.7 LDB: =============== DONE WITH MIGRATION ================ 53182.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47226000 -232.915 -411.979 233.087 -411.979 71.5432 278.86 233.087 278.86 523.596 GPRESSURE: 47226000 -88.4738 -142.071 93.1819 -345.173 -169.046 312.562 434.182 423.418 654.906 PRESSAVG: 47226000 44.8611 39.0328 -45.8396 39.0328 -52.2763 28.602 -45.8396 28.602 10.0524 GPRESSAVG: 47226000 46.1465 37.8183 -45.1089 37.606 -52.334 27.5497 -46.3774 28.9298 9.81672 TIMING: 47226000 CPU: 53180.9, 0.00844275/step Wall: 53180.9, 0.00844275/step, 6.50561 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47226000 1848.1578 10471.0911 6849.3543 80.5724 -67643.0807 -597.5727 0.0000 0.0000 21780.3704 -27211.1074 307.7894 -48991.4778 -27031.6304 310.5830 120.7414 132.4622 310869.6871 0.8791 1.2097 PRESSURE: 47226500 12.5485 -240.844 -5.79851 -240.844 224.542 95.8017 -5.79851 95.8017 -72.652 GPRESSURE: 47226500 -9.2008 -322.802 7.14251 -310.94 265.353 125.717 34.9009 142.48 -21.1782 PRESSAVG: 47226500 -11.0301 29.1795 3.7841 29.1795 17.3464 -2.8459 3.7841 -2.8459 -6.79322 GPRESSAVG: 47226500 -11.2089 29.8754 3.69126 31.2387 17.8634 -3.23974 4.80331 -2.67305 -5.2355 TIMING: 47226500 CPU: 53185.2, 0.00844384/step Wall: 53185.2, 0.00844384/step, 6.50528 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47226500 1923.9740 10331.7873 6841.1091 72.6268 -67682.9069 -619.8347 0.0000 0.0000 21889.4659 -27243.7785 309.3311 -49133.2444 -27064.6552 309.7139 54.8128 78.3246 310446.2841 -0.1590 0.4730 PRESSURE: 47227000 -316.647 248.343 -23.9628 248.343 -209.674 31.7947 -23.9628 31.7947 -619.945 GPRESSURE: 47227000 -170.597 343.203 112.445 270.604 -284.408 147.766 106.382 59.8652 -625.288 PRESSAVG: 47227000 -39.8929 -63.9384 0.37296 -63.9384 -18.9555 24.8315 0.37296 24.8315 -21.552 GPRESSAVG: 47227000 -38.1853 -63.8907 1.86937 -64.2208 -19.3715 26.4491 2.53112 24.4117 -20.2307 TIMING: 47227000 CPU: 53189.4, 0.00842398/step Wall: 53189.4, 0.00842398/step, 6.48881 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47227000 1885.4004 10319.5234 6828.5414 82.0511 -67570.5369 -819.8023 0.0000 0.0000 22033.2366 -27241.5862 311.3628 -49274.8228 -27060.9155 310.5737 -382.0885 -360.0976 311198.4580 -26.8002 -25.9292 PRESSURE: 47227500 -540.63 161.947 -34.0872 161.947 -558.853 45.0954 -34.0872 45.0954 -164.901 GPRESSURE: 47227500 -554.967 61.3627 -74.7921 90.7257 -433.349 -114.336 14.032 -10.1028 -182.324 PRESSAVG: 47227500 82.4663 -56.4507 -39.8622 -56.4507 17.4388 18.4818 -39.8622 18.4818 8.04274 GPRESSAVG: 47227500 82.1453 -54.9029 -39.95 -57.8199 18.1449 17.246 -40.4937 19.3786 8.72964 TIMING: 47227500 CPU: 53193.6, 0.00841839/step Wall: 53193.6, 0.00841839/step, 6.48333 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47227500 1912.8075 10511.3046 6857.2359 86.0322 -67602.4719 -710.4855 0.0000 0.0000 21787.9889 -27157.5882 307.8971 -48945.5771 -26982.5645 311.0797 -421.4611 -390.2132 311956.6593 35.9826 36.3400 LDB: ============= START OF LOAD BALANCING ============== 53195.8 LDB: ============== END OF LOAD BALANCING =============== 53195.8 LDB: =============== DONE WITH MIGRATION ================ 53195.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53196.1 LDB: Largest compute 754 load 0.043295 is 14.6% of average load 0.296868 LDB: Average compute 0.010211 is 3.4% of average load 0.296868 LDB: TIME 53196.2 LOAD: AVG 0.296868 MAX 0.319904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53196.2 LOAD: AVG 0.296868 MAX 0.319904 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53196.2 LOAD: AVG 0.296868 MAX 0.312694 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53196.2 LDB: =============== DONE WITH MIGRATION ================ 53196.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47228000 -171.969 131.347 93.8425 131.347 264.976 -152.912 93.8425 -152.912 715.484 GPRESSURE: 47228000 -116.932 -108.187 98.9204 179 170.254 -114.64 78.8608 105.645 696.861 PRESSAVG: 47228000 -7.28352 31.1341 -38.1214 31.1341 14.8259 66.3003 -38.1214 66.3003 37.0598 GPRESSAVG: 47228000 -7.4569 29.9228 -38.7219 30.9791 14.1366 67.8957 -36.0496 66.5457 36.5778 TIMING: 47228000 CPU: 53197.8, 0.00839749/step Wall: 53197.8, 0.0083975/step, 6.46607 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47228000 1845.5315 10291.3167 6849.6271 78.4086 -67743.9185 -474.6781 0.0000 0.0000 21935.3778 -27218.3348 309.9799 -49153.7126 -27045.1237 309.9393 269.4970 250.0610 311638.1933 14.8674 14.4192 PRESSURE: 47228500 -206.937 139.061 -352.09 139.061 -265.662 -291.561 -352.09 -291.561 -247.636 GPRESSURE: 47228500 -176.77 50.6239 -123.036 71.6721 -207.252 -117.743 -174.879 -194.873 -264.945 PRESSAVG: 47228500 47.24 34.0482 -21.082 34.0482 -37.9762 7.24045 -21.082 7.24045 -7.39429 GPRESSAVG: 47228500 49.218 34.9594 -20.0369 32.5891 -36.8603 7.00167 -20.6086 4.25742 -6.8518 TIMING: 47228500 CPU: 53202, 0.00836493/step Wall: 53202, 0.00836493/step, 6.43983 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47228500 1897.4043 10290.9068 6903.4442 81.1409 -67887.7834 -565.9839 0.0000 0.0000 21790.8422 -27490.0289 307.9374 -49280.8710 -27315.6710 309.7069 -240.0781 -216.3225 311965.2142 0.6232 1.8353 PRESSURE: 47229000 97.2334 131.977 335.436 131.977 -22.4501 -41.2711 335.436 -41.2711 150.224 GPRESSURE: 47229000 44.2175 183.939 283.24 251.406 51.009 -55.0155 243.008 76.5344 167.625 PRESSAVG: 47229000 -28.668 -9.19713 -70.474 -9.19713 23.8776 60.8303 -70.474 60.8303 1.43368 GPRESSAVG: 47229000 -28.2547 -8.99357 -69.5875 -10.5177 21.904 60.6634 -71.1999 62.6387 2.37822 TIMING: 47229000 CPU: 53206.2, 0.00842194/step Wall: 53206.2, 0.00842194/step, 6.48255 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47229000 1837.2645 10395.0710 6856.0610 70.1316 -67602.0777 -760.0899 0.0000 0.0000 22029.5358 -27174.1036 311.3105 -49203.6394 -26991.7652 309.4198 75.0025 87.6170 312520.1350 -1.1189 -1.3242 LDB: ============= START OF LOAD BALANCING ============== 53209.2 LDB: ============== END OF LOAD BALANCING =============== 53209.2 LDB: =============== DONE WITH MIGRATION ================ 53209.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53209.6 LDB: Largest compute 754 load 0.041841 is 14.0% of average load 0.298076 LDB: Average compute 0.010229 is 3.4% of average load 0.298076 LDB: TIME 53209.6 LOAD: AVG 0.298076 MAX 0.31894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53209.6 LOAD: AVG 0.298076 MAX 0.31894 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53209.6 LOAD: AVG 0.298076 MAX 0.313624 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53209.6 LDB: =============== DONE WITH MIGRATION ================ 53209.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47229500 -53.3251 -12.486 327.934 -12.486 -412.497 540.865 327.934 540.865 33.4568 GPRESSURE: 47229500 49.4056 210.441 364.755 -108.344 -493.938 434.327 261.451 359.874 -27.5685 PRESSAVG: 47229500 -75.2546 -39.6674 -69.8375 -39.6674 41.709 46.9113 -69.8375 46.9113 -16.4048 GPRESSAVG: 47229500 -74.7709 -39.3882 -69.8783 -39.5977 41.4223 48.4374 -69.8558 46.8158 -18.4616 TIMING: 47229500 CPU: 53210.4, 0.00840148/step Wall: 53210.4, 0.00840148/step, 6.46564 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47229500 1925.9750 10422.8382 6841.0204 73.8798 -67759.7733 -623.8200 0.0000 0.0000 21860.1600 -27259.7199 308.9170 -49119.8799 -27095.0787 310.6067 -144.1217 -157.3669 310934.5940 -16.6501 -17.2700 WRITING COORDINATES TO DCD FILE AT STEP 47230000 WRITING COORDINATES TO RESTART FILE AT STEP 47230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47230000 184.034 -473.685 22.443 -473.685 192.6 -97.1138 22.443 -97.1138 -205.131 GPRESSURE: 47230000 226.965 -528.11 -57.3117 -253.911 290.332 -208.758 -28.1872 -32.085 -282.726 PRESSAVG: 47230000 -11.4572 -47.9061 -34.9888 -47.9061 18.1519 21.7947 -34.9888 21.7947 -11.8765 GPRESSAVG: 47230000 -12.2559 -47.9854 -34.7696 -45.0755 19.3257 19.6812 -33.0448 21.8027 -13.3567 TIMING: 47230000 CPU: 53214.6, 0.00840476/step Wall: 53214.6, 0.00840476/step, 6.46699 hours remaining, 3852.199219 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: 47230000 1861.9148 10278.3058 6858.2599 96.1441 -67780.3264 -540.4052 0.0000 0.0000 22110.5438 -27115.5630 312.4553 -49226.1068 -26935.4449 310.3713 57.1679 78.1905 310420.9278 -1.7273 -2.0956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47230000 PRESSURE: 47230500 101.022 -43.6598 132.33 -43.6598 88.1732 213.328 132.33 213.328 228.45 GPRESSURE: 47230500 157.722 -12.6517 116.467 -35.3851 -33.7978 78.0002 203.145 218.152 204.067 PRESSAVG: 47230500 -52.4374 -51.7826 3.6384 -51.7826 65.6882 10.3456 3.6384 10.3456 27.2771 GPRESSAVG: 47230500 -54.0723 -49.6557 1.69389 -53.5153 67.4035 9.50169 3.75157 10.8866 27.4815 TIMING: 47230500 CPU: 53218.8, 0.00843784/step Wall: 53218.8, 0.00843784/step, 6.49127 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47230500 1873.1148 10371.4273 6833.8190 88.2810 -67546.9830 -765.8388 0.0000 0.0000 21894.4207 -27251.7590 309.4011 -49146.1797 -27084.1891 311.1883 139.2152 109.3304 311970.6412 13.5093 13.6043 LDB: ============= START OF LOAD BALANCING ============== 53222.7 LDB: ============== END OF LOAD BALANCING =============== 53222.7 LDB: =============== DONE WITH MIGRATION ================ 53222.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53223 LDB: Largest compute 754 load 0.043464 is 14.6% of average load 0.297027 LDB: Average compute 0.010222 is 3.4% of average load 0.297027 LDB: TIME 53223 LOAD: AVG 0.297027 MAX 0.325292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53223 LOAD: AVG 0.297027 MAX 0.325292 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53223 LOAD: AVG 0.297027 MAX 0.312907 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53223 LDB: =============== DONE WITH MIGRATION ================ 53223.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47231000 -144.086 52.2638 -114.223 52.2638 404.696 95.342 -114.223 95.342 -378.293 GPRESSURE: 47231000 -140.013 186.537 -116.207 21.5039 436.809 117.669 -266.12 48.0103 -352.497 PRESSAVG: 47231000 -5.00907 29.7857 -28.4185 29.7857 23.9391 -4.09127 -28.4185 -4.09127 -24.7352 GPRESSAVG: 47231000 -5.6904 30.066 -27.6642 29.9541 24.098 -5.89997 -31.7808 -3.85915 -24.1786 TIMING: 47231000 CPU: 53223, 0.00841479/step Wall: 53223, 0.00841479/step, 6.47237 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47231000 1913.7549 10398.5025 6831.8175 80.6389 -67729.0413 -659.1068 0.0000 0.0000 21937.8799 -27225.5544 310.0153 -49163.4343 -27057.9615 310.0558 -39.2280 -18.5670 311823.7849 -1.9350 -1.9237 PRESSURE: 47231500 325.886 135.063 229.317 135.063 -42.9501 -13.774 229.317 -13.774 -65.6486 GPRESSURE: 47231500 362.458 191.458 184.89 241.289 15.6977 -7.77491 217.394 -278.401 -158.195 PRESSAVG: 47231500 -115.35 19.2415 -5.94594 19.2415 7.50495 27.9159 -5.94594 27.9159 7.81402 GPRESSAVG: 47231500 -115.624 20.8173 -6.37281 19.1198 9.45544 28.8995 -7.04951 26.9206 7.48506 TIMING: 47231500 CPU: 53227.2, 0.00838832/step Wall: 53227.2, 0.00838832/step, 6.45085 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47231500 1820.2173 10356.7061 6828.4211 110.6764 -67807.5691 -596.5683 0.0000 0.0000 21839.7920 -27448.3245 308.6291 -49288.1165 -27280.9117 310.6649 72.4289 73.3200 311084.4234 -33.3436 -32.8944 PRESSURE: 47232000 63.2703 111.77 450.102 111.77 697.36 392.127 450.102 392.127 -258.481 GPRESSURE: 47232000 186.922 140.148 343.326 256.964 556.046 469.008 505.737 375.023 -193.523 PRESSAVG: 47232000 15.8612 -15.3917 38.8967 -15.3917 79.6056 5.5503 38.8967 5.5503 2.86078 GPRESSAVG: 47232000 15.6749 -16.332 41.1908 -15.0911 78.8161 4.6257 39.4359 4.7328 3.34736 TIMING: 47232000 CPU: 53231.4, 0.00832154/step Wall: 53231.4, 0.00832154/step, 6.39834 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47232000 1871.5353 10422.9298 6772.6397 72.4866 -67668.1906 -578.7079 0.0000 0.0000 21675.8264 -27431.4808 306.3120 -49107.3071 -27270.3114 310.4201 167.3832 183.1485 312725.9139 32.7759 32.6128 LDB: ============= START OF LOAD BALANCING ============== 53236.1 LDB: ============== END OF LOAD BALANCING =============== 53236.1 LDB: =============== DONE WITH MIGRATION ================ 53236.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53236.4 LDB: Largest compute 754 load 0.043211 is 14.5% of average load 0.296989 LDB: Average compute 0.010213 is 3.4% of average load 0.296989 LDB: TIME 53236.4 LOAD: AVG 0.296989 MAX 0.324088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53236.4 LOAD: AVG 0.296989 MAX 0.324088 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53236.4 LOAD: AVG 0.296989 MAX 0.312636 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53236.4 LDB: =============== DONE WITH MIGRATION ================ 53236.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47232500 -115.95 -67.0228 -169.644 -67.0228 488.584 20.4982 -169.644 20.4982 827.231 GPRESSURE: 47232500 -15.2815 -75.5727 -220.231 81.5172 500.955 -91.7569 -136.078 75.3353 674.795 PRESSAVG: 47232500 34.2355 -16.1309 45.4536 -16.1309 -29.5324 -17.7605 45.4536 -17.7605 2.00743 GPRESSAVG: 47232500 35.7952 -14.471 47.2242 -14.2342 -31.5998 -17.3588 45.8357 -17.3946 3.14041 TIMING: 47232500 CPU: 53235.5, 0.0083612/step Wall: 53235.5, 0.0083612/step, 6.42767 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47232500 1786.9313 10371.9274 6757.0605 81.9721 -67456.8247 -692.1865 0.0000 0.0000 21870.1231 -27280.9969 309.0578 -49151.1199 -27107.4817 309.6230 399.9553 386.8230 311351.7670 2.2368 2.4453 PRESSURE: 47233000 472.588 67.7944 -88.7265 67.7944 59.1652 -206.202 -88.7265 -206.202 -103.776 GPRESSURE: 47233000 413.098 61.7611 69.3836 186.346 201.635 -144.202 -99.1191 -140.124 -57.6036 PRESSAVG: 47233000 -51.1941 -24.3663 -20.5188 -24.3663 13.5106 36.0214 -20.5188 36.0214 4.28529 GPRESSAVG: 47233000 -49.811 -24.2153 -20.2134 -22.4541 14.7491 36.0006 -20.0533 31.9219 1.16063 TIMING: 47233000 CPU: 53239.7, 0.00837166/step Wall: 53239.7, 0.00837166/step, 6.43455 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47233000 1869.3681 10349.2724 6861.7685 81.3514 -67778.7229 -619.2457 0.0000 0.0000 21889.8055 -27346.4027 309.3359 -49236.2082 -27187.2965 309.1450 142.6591 185.7098 311125.4182 -11.1327 -11.3004 PRESSURE: 47233500 -706.354 7.90753 231.675 7.90753 335.652 210.234 231.675 210.234 -102.483 GPRESSURE: 47233500 -747.884 54.3509 137.329 34.8729 330.392 208.663 181.818 -25.5628 -33.3233 PRESSAVG: 47233500 -7.15976 3.31903 11.4482 3.31903 -42.2752 -0.398303 11.4482 -0.398303 25.9498 GPRESSAVG: 47233500 -6.44223 2.55485 10.1379 3.46887 -43.6533 -0.729479 10.6047 -1.2369 25.3071 TIMING: 47233500 CPU: 53243.9, 0.0084046/step Wall: 53243.9, 0.0084046/step, 6.4587 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47233500 1873.7786 10390.5623 6768.6851 82.6117 -67805.9536 -532.6594 0.0000 0.0000 21923.2775 -27299.6979 309.8089 -49222.9753 -27129.3800 310.5469 -157.7283 -150.2718 311194.8250 -7.8284 -8.2628 LDB: ============= START OF LOAD BALANCING ============== 53249.5 LDB: ============== END OF LOAD BALANCING =============== 53249.5 LDB: =============== DONE WITH MIGRATION ================ 53249.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53249.9 LDB: Largest compute 754 load 0.041093 is 13.9% of average load 0.296180 LDB: Average compute 0.010185 is 3.4% of average load 0.296180 LDB: TIME 53249.9 LOAD: AVG 0.29618 MAX 0.319473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53249.9 LOAD: AVG 0.29618 MAX 0.319473 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53249.9 LOAD: AVG 0.29618 MAX 0.312173 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53249.9 LDB: =============== DONE WITH MIGRATION ================ 53249.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47234000 400.09 55.086 161.588 55.086 -96.2757 -26.8504 161.588 -26.8504 478.029 GPRESSURE: 47234000 547.419 142.539 -62.898 198.067 -183.55 -117.614 262.827 -71.7304 404.191 PRESSAVG: 47234000 78.5621 21.3553 -24.2589 21.3553 -35.9808 -14.8076 -24.2589 -14.8076 27.8612 GPRESSAVG: 47234000 78.0267 21.4376 -25.0614 18.6252 -35.3438 -18.356 -24.0094 -15.7573 26.3465 TIMING: 47234000 CPU: 53248.1, 0.00845518/step Wall: 53248.1, 0.00845518/step, 6.4964 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47234000 1833.9339 10376.8526 6807.0338 90.6194 -67810.4517 -532.0496 0.0000 0.0000 21991.4669 -27242.5946 310.7725 -49234.0615 -27080.3969 310.0522 260.6145 256.0200 311709.6916 23.4808 23.0098 PRESSURE: 47234500 271.364 -236.951 -119.025 -236.951 267.541 -3.9646 -119.025 -3.9646 271.622 GPRESSURE: 47234500 272.758 -430.314 -222.31 -401.969 202.008 34.4185 -36.257 -42.1096 399.688 PRESSAVG: 47234500 -5.02316 -15.6145 -22.565 -15.6145 18.6594 18.0717 -22.565 18.0717 -21.7867 GPRESSAVG: 47234500 -5.48231 -17.2259 -20.9515 -12.5508 20.0853 18.912 -23.9783 18.1191 -21.6493 TIMING: 47234500 CPU: 53252.3, 0.00837631/step Wall: 53252.3, 0.00837631/step, 6.43464 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47234500 1898.6075 10332.8613 6865.5522 82.9451 -67742.8465 -645.6522 0.0000 0.0000 21886.8221 -27321.7105 309.2937 -49208.5326 -27142.6382 309.6578 270.1755 291.4849 311491.5786 -2.7168 -2.3488 WRITING COORDINATES TO DCD FILE AT STEP 47235000 WRITING COORDINATES TO RESTART FILE AT STEP 47235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47235000 -375.883 -229.141 -216.389 -229.141 -467.964 27.6856 -216.389 27.6856 10.2024 GPRESSURE: 47235000 -403.388 -298.386 -140.832 -297.467 -379.517 116.459 -199.679 57.6817 16.8546 PRESSAVG: 47235000 70.1378 -4.53364 35.6253 -4.53364 -14.7831 30.2419 35.6253 30.2419 3.38284 GPRESSAVG: 47235000 69.4798 -2.95719 34.8951 -4.46876 -15.549 30.4415 35.8518 31.7907 4.44138 TIMING: 47235000 CPU: 53256.6, 0.00856483/step Wall: 53256.6, 0.00856483/step, 6.57827 hours remaining, 3852.199219 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: 47235000 1897.4570 10416.0336 6873.8644 78.4481 -67697.5816 -580.2709 0.0000 0.0000 22183.2657 -26828.7837 313.4829 -49012.0494 -26653.9096 311.1407 -277.8813 -255.3502 311999.9790 19.5792 19.4574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47235000 PRESSURE: 47235500 269.835 41.7449 128.418 41.7449 549.117 220.597 128.418 220.597 611.655 GPRESSURE: 47235500 309.866 6.80573 216.659 41.2581 577.224 245.867 42.6394 240.557 534.427 PRESSAVG: 47235500 24.9885 34.4833 43.6178 34.4833 70.6857 39.5497 43.6178 39.5497 31.4806 GPRESSAVG: 47235500 25.1363 34.88 43.0373 31.3395 70.4269 39.1597 43.98 41.2274 30.7988 TIMING: 47235500 CPU: 53260.8, 0.00835886/step Wall: 53260.8, 0.00835886/step, 6.41891 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47235500 1928.9002 10434.8353 6782.1356 89.9592 -67659.9165 -504.8512 0.0000 0.0000 22024.6475 -26904.2899 311.2414 -48928.9374 -26721.4716 312.3116 476.8689 473.8391 313026.6169 42.3849 42.1207 LDB: ============= START OF LOAD BALANCING ============== 53263 LDB: ============== END OF LOAD BALANCING =============== 53263 LDB: =============== DONE WITH MIGRATION ================ 53263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53263.4 LDB: Largest compute 952 load 0.043195 is 14.6% of average load 0.296301 LDB: Average compute 0.010171 is 3.4% of average load 0.296301 LDB: TIME 53263.4 LOAD: AVG 0.296301 MAX 0.320939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53263.4 LOAD: AVG 0.296301 MAX 0.320939 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53263.4 LOAD: AVG 0.296301 MAX 0.31215 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53263.4 LDB: =============== DONE WITH MIGRATION ================ 53263.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47236000 -355.879 166.871 -363.67 166.871 126.488 340.616 -363.67 340.616 490.552 GPRESSURE: 47236000 -240.398 13.7634 -226.873 390.164 301.93 470.793 -351.445 446.499 181.886 PRESSAVG: 47236000 18.9243 2.03287 15.4711 2.03287 -12.3374 44.6288 15.4711 44.6288 -0.219331 GPRESSAVG: 47236000 19.4187 4.76094 14.9628 3.07666 -13.5009 43.5486 15.6068 43.4592 -0.917068 TIMING: 47236000 CPU: 53265, 0.00838526/step Wall: 53265, 0.00838526/step, 6.43802 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47236000 1888.2824 10333.8214 6855.6133 92.8062 -67732.3438 -428.9801 0.0000 0.0000 22242.4811 -26748.3195 314.3197 -48990.8006 -26568.5488 311.8793 87.0537 81.1391 311184.3908 2.1225 1.6669 PRESSURE: 47236500 -405.115 365.992 164.296 365.992 354.923 101.921 164.296 101.921 27.484 GPRESSURE: 47236500 -324.528 419.304 99.7034 142.295 236.853 -48.9513 18.5832 187.23 95.5259 PRESSAVG: 47236500 -16.5572 39.2402 50.6438 39.2402 49.8172 61.9027 50.6438 61.9027 -6.65004 GPRESSAVG: 47236500 -15.3213 39.8948 52.0957 39.535 49.0525 61.6102 50.3018 62.2046 -5.64135 TIMING: 47236500 CPU: 53269.2, 0.00839862/step Wall: 53269.2, 0.00839862/step, 6.44711 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47236500 1892.6472 10299.9904 6837.7125 85.7054 -67765.4119 -610.4965 0.0000 0.0000 21836.9195 -27422.9334 308.5885 -49259.8528 -27262.6604 311.1697 -7.5694 2.6169 311437.6254 8.8700 9.3633 PRESSURE: 47237000 -255.788 209.827 54.5213 209.827 -152.925 191.413 54.5213 191.413 -152.84 GPRESSURE: 47237000 -219.815 144.62 36.4103 -50.2969 -25.0918 72.3961 -2.3654 -86.9096 -247.653 PRESSAVG: 47237000 81.742 67.4867 2.90762 67.4867 5.81171 -5.82139 2.90762 -5.82139 21.4877 GPRESSAVG: 47237000 81.1382 66.6219 1.96645 68.2282 4.09446 -6.13432 2.45555 -4.64675 22.1763 TIMING: 47237000 CPU: 53273.4, 0.00835752/step Wall: 53273.4, 0.00835752/step, 6.4144 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47237000 1873.8621 10215.8814 6840.9315 79.0907 -67616.1922 -735.8048 0.0000 0.0000 21988.6383 -27353.5929 310.7326 -49342.2312 -27168.3569 310.1299 -187.1843 -164.1865 311737.7083 36.3471 35.8030 LDB: ============= START OF LOAD BALANCING ============== 53276.4 LDB: ============== END OF LOAD BALANCING =============== 53276.4 LDB: =============== DONE WITH MIGRATION ================ 53276.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53276.8 LDB: Largest compute 128 load 0.041974 is 14.1% of average load 0.297475 LDB: Average compute 0.010211 is 3.4% of average load 0.297475 LDB: TIME 53276.8 LOAD: AVG 0.297475 MAX 0.319717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53276.8 LOAD: AVG 0.297475 MAX 0.319717 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53276.8 LOAD: AVG 0.297475 MAX 0.313785 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53276.8 LDB: =============== DONE WITH MIGRATION ================ 53276.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47237500 12.4871 -185.928 -55.3858 -185.928 -457.55 156.052 -55.3858 156.052 -241.844 GPRESSURE: 47237500 6.90753 -67.5638 -178.82 -91.9398 -230.383 28.5404 18.8324 196.301 -392.664 PRESSAVG: 47237500 6.06882 21.1683 -14.285 21.1683 -25.5137 49.4548 -14.285 49.4548 25.3103 GPRESSAVG: 47237500 6.56306 23.8207 -14.5786 22.8141 -24.834 49.3919 -10.0677 50.2436 24.4936 TIMING: 47237500 CPU: 53277.6, 0.00840965/step Wall: 53277.6, 0.00840965/step, 6.45324 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47237500 1899.3612 10335.9070 6851.6590 77.5142 -67920.4647 -626.2036 0.0000 0.0000 21977.0597 -27405.1672 310.5689 -49382.2269 -27226.0719 308.8964 -228.9689 -205.3798 310752.6937 1.9551 2.0742 PRESSURE: 47238000 -61.1598 13.2261 220.399 13.2261 -289.278 115.166 220.399 115.166 -170.524 GPRESSURE: 47238000 27.8665 111.067 172.185 143.141 -483.579 221.152 114.077 46.2911 28.2417 PRESSAVG: 47238000 58.2078 -29.6474 -52.5932 -29.6474 -19.4441 58.1572 -52.5932 58.1572 -3.23172 GPRESSAVG: 47238000 59.0385 -30.1291 -48.8426 -29.8532 -20.27 59.6328 -53.663 56.7712 -4.14773 TIMING: 47238000 CPU: 53281.8, 0.00837534/step Wall: 53281.8, 0.00837534/step, 6.42575 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47238000 1898.7194 10369.3722 6804.4907 82.2536 -67695.1311 -541.7426 0.0000 0.0000 21905.3240 -27176.7138 309.5552 -49082.0378 -27005.4015 310.6240 -173.6539 -142.4904 310958.1183 11.8440 11.5403 PRESSURE: 47238500 350.722 101.342 276.96 101.342 -84.2613 386.213 276.96 386.213 -190.337 GPRESSURE: 47238500 612.844 137.593 197.405 -87.3281 -51.4155 375.988 23.1897 390.313 -336.764 PRESSAVG: 47238500 63.3132 -37.1378 -23.4945 -37.1378 -37.0498 26.5281 -23.4945 26.5281 -31.6981 GPRESSAVG: 47238500 63.0462 -36.1584 -24.2045 -40.1227 -36.5046 22.6852 -24.4499 26.3075 -31.4843 TIMING: 47238500 CPU: 53286, 0.00841256/step Wall: 53286, 0.00841256/step, 6.45314 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47238500 1867.7447 10484.5299 6856.4442 86.4486 -67876.4674 -452.0361 0.0000 0.0000 22022.7755 -27010.5607 311.2150 -49033.3362 -26838.8785 311.5971 25.3746 74.8881 310456.8523 -1.8116 -1.6475 LDB: ============= START OF LOAD BALANCING ============== 53289.9 LDB: ============== END OF LOAD BALANCING =============== 53289.9 LDB: =============== DONE WITH MIGRATION ================ 53289.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53290.3 LDB: Largest compute 754 load 0.042195 is 14.1% of average load 0.298330 LDB: Average compute 0.010275 is 3.4% of average load 0.298330 LDB: TIME 53290.3 LOAD: AVG 0.29833 MAX 0.333503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53290.3 LOAD: AVG 0.29833 MAX 0.333503 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53290.3 LOAD: AVG 0.29833 MAX 0.314144 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53290.3 LDB: =============== DONE WITH MIGRATION ================ 53290.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47239000 473.751 369.058 79.9176 369.058 292.991 -382.28 79.9176 -382.28 718.928 GPRESSURE: 47239000 483.732 135.608 145.954 514.05 380.222 -275.044 108.692 -264.526 689.615 PRESSAVG: 47239000 120.942 -67.8137 20.4319 -67.8137 -146.737 82.1563 20.4319 82.1563 1.85129 GPRESSAVG: 47239000 119.545 -67.8301 20.7511 -64.4167 -145.967 81.0619 19.028 80.8382 2.1702 TIMING: 47239000 CPU: 53290.2, 0.00850302/step Wall: 53290.2, 0.00850302/step, 6.52135 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47239000 1890.8530 10324.8607 6820.6837 77.9034 -67644.4260 -567.1051 0.0000 0.0000 21819.2316 -27277.9987 308.3386 -49097.2303 -27109.8560 311.3106 495.2232 517.8561 309589.4066 -7.9813 -8.0840 PRESSURE: 47239500 -228.425 161.182 235.375 161.182 -96.1604 -199.797 235.376 -199.797 -148.341 GPRESSURE: 47239500 -148.152 31.2414 96.0232 120.552 179.027 -139.478 149.81 216.607 -471.645 PRESSAVG: 47239500 -4.53241 48.3669 28.4407 48.3669 -57.2149 5.31751 28.4407 5.31751 23.1968 GPRESSAVG: 47239500 -4.41747 47.0507 27.6841 46.5846 -55.9467 7.76961 28.2477 7.59552 21.8363 TIMING: 47239500 CPU: 53294.5, 0.00848877/step Wall: 53294.5, 0.00848877/step, 6.50924 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47239500 1850.5197 10389.1068 6845.8189 80.8313 -67617.5214 -726.6595 0.0000 0.0000 21948.3557 -27229.5486 310.1633 -49177.9043 -27051.4308 310.7654 -157.6419 -146.9232 310497.2343 -12.8502 -12.8426 WRITING COORDINATES TO DCD FILE AT STEP 47240000 WRITING COORDINATES TO RESTART FILE AT STEP 47240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47240000 140.877 -250.749 172.536 -250.749 622.843 14.0633 172.536 14.0633 144.21 GPRESSURE: 47240000 156.792 -215.652 -3.67556 -248.004 787.563 181.957 60.3117 -49.6854 55.1776 PRESSAVG: 47240000 6.84081 -20.1633 5.39454 -20.1633 19.9244 62.2908 5.39454 62.2908 34.0469 GPRESSAVG: 47240000 6.20503 -20.7269 5.46456 -21.0313 20.7936 59.3622 7.32124 61.7024 34.1573 TIMING: 47240000 CPU: 53298.8, 0.00858673/step Wall: 53298.8, 0.00858673/step, 6.58316 hours remaining, 3852.199219 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: 47240000 1885.6784 10460.7157 6822.1451 83.9346 -67713.8625 -692.5349 0.0000 0.0000 22082.1509 -27071.7727 312.0540 -49153.9236 -26906.0197 311.4587 302.6429 333.1776 309410.0520 20.2707 20.3853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47240000 LDB: ============= START OF LOAD BALANCING ============== 53303.6 LDB: ============== END OF LOAD BALANCING =============== 53303.6 LDB: =============== DONE WITH MIGRATION ================ 53303.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53303.9 LDB: Largest compute 754 load 0.043977 is 14.7% of average load 0.299641 LDB: Average compute 0.010260 is 3.4% of average load 0.299641 LDB: TIME 53303.9 LOAD: AVG 0.299641 MAX 0.323999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53303.9 LOAD: AVG 0.299641 MAX 0.323999 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53303.9 LOAD: AVG 0.299641 MAX 0.315908 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53303.9 LDB: =============== DONE WITH MIGRATION ================ 53303.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47240500 98.0176 77.9019 -266.223 77.9019 -29.3708 -336.972 -266.223 -336.972 -619.802 GPRESSURE: 47240500 -44.5959 62.2876 -176.167 71.4086 86.3591 -425.432 -250.749 -214.073 -562.157 PRESSAVG: 47240500 22.0389 -66.7984 25.7227 -66.7984 52.0434 30.1384 25.7227 30.1384 15.2201 GPRESSAVG: 47240500 22.6732 -66.563 26.3445 -66.7323 51.7504 31.5269 24.5407 29.862 15.5522 TIMING: 47240500 CPU: 53303.1, 0.00859094/step Wall: 53303.1, 0.00859094/step, 6.58519 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47240500 1860.9448 10399.5568 6800.7307 87.0971 -67544.5801 -844.9959 0.0000 0.0000 21952.3103 -27288.9363 310.2192 -49241.2466 -27110.2033 310.8473 -183.7183 -173.4646 310517.0245 29.7675 29.9919 PRESSURE: 47241000 202.594 -140.866 -67.8258 -140.866 225.438 25.2734 -67.8258 25.2734 332.218 GPRESSURE: 47241000 78.0458 -190.991 -129.405 -215.781 364.083 -99.7021 -72.2036 -39.7054 331.093 PRESSAVG: 47241000 -29.8041 -43.3159 2.50049 -43.3159 -4.50195 -3.92622 2.50049 -3.92622 4.02047 GPRESSAVG: 47241000 -28.3217 -41.7423 2.20593 -43.6881 -3.59512 -7.08116 4.58688 -5.30554 4.02908 TIMING: 47241000 CPU: 53307.3, 0.00855468/step Wall: 53307.3, 0.00855468/step, 6.55621 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47241000 1888.5954 10408.3684 6757.7443 84.0190 -67753.3408 -682.1146 0.0000 0.0000 22074.8647 -27221.8636 311.9511 -49296.7283 -27043.4345 311.2036 253.4166 257.7406 309745.6858 -10.0952 -9.2959 PRESSURE: 47241500 189.305 -386.807 -351.168 -386.807 60.3354 155.838 -351.168 155.838 191.984 GPRESSURE: 47241500 211.783 -429.433 -179.93 -355.601 191.737 115.466 -285.391 -37.1365 106.916 PRESSAVG: 47241500 22.1865 19.6888 5.38644 19.6888 -44.4187 -15.6694 5.38644 -15.6694 4.87027 GPRESSAVG: 47241500 22.8214 17.6055 6.81648 22.3374 -46.443 -15.6763 5.03315 -16.8131 5.20878 TIMING: 47241500 CPU: 53311.6, 0.00850695/step Wall: 53311.6, 0.00850695/step, 6.51845 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47241500 1873.9548 10342.3470 6818.9026 82.0760 -67851.6783 -589.4763 0.0000 0.0000 22115.5281 -27208.3462 312.5257 -49323.8743 -27035.3159 310.2433 147.2082 170.1453 310357.5168 -5.7873 -6.1376 LDB: ============= START OF LOAD BALANCING ============== 53317.2 LDB: ============== END OF LOAD BALANCING =============== 53317.2 LDB: =============== DONE WITH MIGRATION ================ 53317.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53317.6 LDB: Largest compute 754 load 0.042934 is 14.3% of average load 0.300408 LDB: Average compute 0.010275 is 3.4% of average load 0.300408 LDB: TIME 53317.6 LOAD: AVG 0.300408 MAX 0.329657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53317.6 LOAD: AVG 0.300408 MAX 0.329657 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53317.6 LOAD: AVG 0.300408 MAX 0.316696 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53317.6 LDB: =============== DONE WITH MIGRATION ================ 53317.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47242000 80.1052 -54.7527 -3.00464 -54.7527 857.043 283.222 -3.00464 283.222 -442.044 GPRESSURE: 47242000 160.915 -199.173 66.9588 -142 629.979 239.012 -115.154 291.642 -257.864 PRESSAVG: 47242000 -0.977389 0.882062 44.6952 0.882062 -39.3492 -33.213 44.6952 -33.213 1.90016 GPRESSAVG: 47242000 0.155928 3.55586 43.7548 1.09142 -38.8126 -33.9868 44.0215 -31.1288 2.01368 TIMING: 47242000 CPU: 53315.9, 0.00854982/step Wall: 53315.9, 0.00854982/step, 6.55012 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47242000 1882.3123 10445.9051 6788.8265 76.2486 -67612.1452 -727.6614 0.0000 0.0000 21772.9679 -27373.5462 307.6848 -49146.5140 -27205.7961 309.2472 165.0347 177.6767 310730.3797 -12.8088 -12.2143 PRESSURE: 47242500 -52.7965 -51.5163 -63.5519 -51.5163 175.876 -215.361 -63.5519 -215.361 236.023 GPRESSURE: 47242500 -67.2267 -28.8719 -39.2324 25.9042 94.7487 -8.98701 -192.311 -136.107 332.683 PRESSAVG: 47242500 -20.8216 -21.1416 -20.0796 -21.1416 79.0545 38.3426 -20.0796 38.3426 -7.26335 GPRESSAVG: 47242500 -21.5243 -18.9758 -19.4271 -19.569 79.3093 41.6898 -20.6267 36.6482 -7.17099 TIMING: 47242500 CPU: 53320.1, 0.00847409/step Wall: 53320.1, 0.00847409/step, 6.49092 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47242500 1803.6685 10494.6703 6812.9439 81.9530 -67919.4330 -400.6973 0.0000 0.0000 21962.8217 -27164.0729 310.3677 -49126.8946 -27004.2489 310.6292 119.7007 120.0684 310623.2560 16.9898 16.8713 PRESSURE: 47243000 140.307 39.4604 135.46 39.4604 -69.7422 474.466 135.46 474.466 -146.632 GPRESSURE: 47243000 228.965 96.7475 204.051 81.6071 -97.7159 486.925 -229.493 375.011 -147.898 PRESSAVG: 47243000 27.3383 -41.0766 -15.9263 -41.0766 -22.9225 22.9893 -15.9263 22.9893 15.3042 GPRESSAVG: 47243000 26.5433 -39.9356 -16.6326 -45.4714 -22.038 23.4589 -17.7323 24.9062 15.3816 TIMING: 47243000 CPU: 53324.4, 0.00853522/step Wall: 53324.4, 0.00853523/step, 6.53656 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47243000 1827.3142 10365.4331 6831.2902 81.7701 -67702.2057 -654.7972 0.0000 0.0000 21911.7182 -27339.4769 309.6456 -49251.1952 -27178.0030 309.8498 -25.3557 -5.5495 310863.2268 6.5733 6.6290 PRESSURE: 47243500 -93.2309 -26.24 122.015 -26.24 -244.91 165.093 122.015 165.093 -642.25 GPRESSURE: 47243500 -28.7215 -61.2386 17.5433 106.974 -302.858 161.487 101.728 20.184 -564.793 PRESSAVG: 47243500 63.718 -42.4427 12.4105 -42.4427 -17.6191 -35.4532 12.4105 -35.4532 -14.4376 GPRESSAVG: 47243500 65.2135 -41.2088 13.3885 -43.4276 -16.6167 -36.5899 11.0635 -34.9153 -15.1188 TIMING: 47243500 CPU: 53328.7, 0.00860074/step Wall: 53328.7, 0.00860074/step, 6.58554 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47243500 1871.2055 10401.5252 6865.4196 83.6617 -67714.8233 -690.3714 0.0000 0.0000 21980.9768 -27202.4059 310.6243 -49183.3827 -27028.3465 310.1209 -326.7970 -298.7908 310324.5179 10.5538 11.1593 LDB: ============= START OF LOAD BALANCING ============== 53330.9 LDB: ============== END OF LOAD BALANCING =============== 53330.9 LDB: =============== DONE WITH MIGRATION ================ 53330.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53331.2 LDB: Largest compute 754 load 0.039786 is 13.3% of average load 0.299259 LDB: Average compute 0.010250 is 3.4% of average load 0.299259 LDB: TIME 53331.3 LOAD: AVG 0.299259 MAX 0.333012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53331.3 LOAD: AVG 0.299259 MAX 0.333012 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53331.3 LOAD: AVG 0.299259 MAX 0.314365 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53331.3 LDB: =============== DONE WITH MIGRATION ================ 53331.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47244000 -181.588 192.725 -41.34 192.725 -29.4735 -226.82 -41.34 -226.82 754.273 GPRESSURE: 47244000 -31.0228 183.082 60.7133 161.772 14.7145 -300.65 -190.234 44.977 649.569 PRESSAVG: 47244000 -60.347 -98.2942 4.07299 -98.2942 70.1238 10.6908 4.07299 10.6908 -8.83953 GPRESSAVG: 47244000 -59.7964 -99.0301 6.43273 -97.6415 70.4258 8.87008 4.1895 13.0145 -8.31505 TIMING: 47244000 CPU: 53333, 0.00857122/step Wall: 53333, 0.00857122/step, 6.56174 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47244000 1933.5736 10360.4926 6876.6991 91.1574 -67771.2657 -647.8297 0.0000 0.0000 21953.5102 -27203.6623 310.2361 -49157.1726 -27033.2849 311.7300 181.0704 211.0869 310223.9290 0.3124 0.7715 PRESSURE: 47244500 -25.571 -220.301 -213.123 -220.301 24.4845 -31.7688 -213.123 -31.7688 422.394 GPRESSURE: 47244500 -111.209 -244.013 -174.979 -300.659 140.711 -121.584 -239.737 -12.8989 482.659 PRESSAVG: 47244500 -64.1601 -80.4999 -25.1914 -80.4999 75.7703 42.6456 -25.1914 42.6456 -0.257343 GPRESSAVG: 47244500 -63.1344 -79.8367 -25.6936 -81.4499 75.7262 43.682 -26.5023 41.5993 -0.756956 TIMING: 47244500 CPU: 53337.2, 0.00849578/step Wall: 53337.2, 0.00849578/step, 6.50281 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47244500 1873.8585 10468.8188 6780.7036 85.2086 -67746.0109 -701.4280 0.0000 0.0000 21859.2960 -27379.5534 308.9047 -49238.8494 -27208.6222 310.5805 140.4360 170.7204 308169.8599 3.7843 3.9450 WRITING COORDINATES TO DCD FILE AT STEP 47245000 WRITING COORDINATES TO RESTART FILE AT STEP 47245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47245000 80.7589 320.235 -486.925 320.235 553.901 520.501 -486.925 520.501 -155.666 GPRESSURE: 47245000 20.5982 275.626 -405.641 347.211 497.518 474.449 -492.151 594.632 -32.2875 PRESSAVG: 47245000 -44.2794 -59.1636 39.2552 -59.1636 75.6532 -21.8268 39.2552 -21.8268 -6.57841 GPRESSAVG: 47245000 -43.2923 -59.0441 41.2047 -61.0893 76.175 -21.7351 41.3192 -24.1645 -6.51166 TIMING: 47245000 CPU: 53341.5, 0.00853843/step Wall: 53341.5, 0.00853843/step, 6.53427 hours remaining, 3852.199219 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: 47245000 1898.6124 10307.2188 6808.2398 93.6325 -67663.9942 -638.9489 0.0000 0.0000 21822.0289 -27373.2107 308.3781 -49195.2396 -27191.5149 309.7363 159.6645 161.9427 309728.6487 8.2651 8.7904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47245000 LDB: ============= START OF LOAD BALANCING ============== 53344.6 LDB: ============== END OF LOAD BALANCING =============== 53344.6 LDB: =============== DONE WITH MIGRATION ================ 53344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53344.9 LDB: Largest compute 754 load 0.043482 is 14.5% of average load 0.299865 LDB: Average compute 0.010240 is 3.4% of average load 0.299865 LDB: TIME 53344.9 LOAD: AVG 0.299865 MAX 0.324254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53344.9 LOAD: AVG 0.299865 MAX 0.324254 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53344.9 LOAD: AVG 0.299865 MAX 0.316143 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53344.9 LDB: =============== DONE WITH MIGRATION ================ 53344.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47245500 202.871 -124.505 -37.4701 -124.505 452.878 18.2446 -37.4701 18.2446 -419.821 GPRESSURE: 47245500 309.647 44.4053 -59.3708 -85.7743 343.127 -113.253 -235.073 -34.2411 -435.533 PRESSAVG: 47245500 -29.4834 -38.5822 49.244 -38.5822 2.82177 -64.601 49.244 -64.601 0.700679 GPRESSAVG: 47245500 -29.6536 -38.8453 49.1598 -39.5901 2.31674 -65.4334 47.7745 -64.599 -0.0166699 TIMING: 47245500 CPU: 53345.8, 0.00857041/step Wall: 53345.8, 0.0085704/step, 6.55755 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47245500 1836.2760 10330.8776 6786.8405 101.9685 -67808.8520 -519.3131 0.0000 0.0000 22027.1090 -27245.0934 311.2762 -49272.2024 -27072.9688 309.7505 78.6427 72.4136 311979.2955 -8.6536 -9.1178 PRESSURE: 47246000 -602.799 -348.227 195.481 -348.227 -350.134 -346.933 195.481 -346.933 -175.644 GPRESSURE: 47246000 -572.177 -619.909 385.877 -633.71 -263.711 -289.012 55.9994 -436.171 -303.473 PRESSAVG: 47246000 -27.7069 -116.334 -10.5563 -116.334 -5.95798 -96.5527 -10.5563 -96.5527 3.06688 GPRESSAVG: 47246000 -27.0135 -112.168 -10.0111 -117.203 -4.38349 -93.9463 -10.6435 -94.1272 3.3698 TIMING: 47246000 CPU: 53350, 0.00852618/step Wall: 53350, 0.00852618/step, 6.52253 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47246000 1850.8119 10424.0383 6833.9206 80.7154 -67482.5184 -963.0751 0.0000 0.0000 22209.0552 -27047.0522 313.8474 -49256.1074 -26871.2652 311.2835 -376.1922 -379.7871 309779.5722 -10.1993 -9.3424 PRESSURE: 47246500 -207.975 -281.155 -119.731 -281.155 20.4221 0.370271 -119.731 0.370271 -284.362 GPRESSURE: 47246500 -147.888 -167.541 -141.257 -81.764 53.0956 48.4009 33.5246 167.51 -335.497 PRESSAVG: 47246500 -52.3718 -8.39805 35.0365 -8.39805 5.15538 -42.5784 35.0365 -42.5784 -7.74928 GPRESSAVG: 47246500 -51.341 -8.02627 36.5571 -9.08775 6.03709 -43.9311 32.2174 -43.5308 -9.7629 TIMING: 47246500 CPU: 53354.3, 0.00856194/step Wall: 53354.3, 0.00856194/step, 6.54869 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47246500 1945.3482 10259.6732 6805.1241 73.3717 -67919.3010 -488.0875 0.0000 0.0000 21994.3337 -27329.5376 310.8130 -49323.8713 -27156.7067 310.5806 -157.3048 -143.4297 310354.7253 -18.3219 -18.3556 LDB: ============= START OF LOAD BALANCING ============== 53358.2 LDB: ============== END OF LOAD BALANCING =============== 53358.2 LDB: =============== DONE WITH MIGRATION ================ 53358.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53358.6 LDB: Largest compute 754 load 0.045374 is 15.2% of average load 0.298562 LDB: Average compute 0.010261 is 3.4% of average load 0.298562 LDB: TIME 53358.6 LOAD: AVG 0.298562 MAX 0.32553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53358.6 LOAD: AVG 0.298562 MAX 0.32553 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53358.6 LOAD: AVG 0.298562 MAX 0.314863 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53358.6 LDB: =============== DONE WITH MIGRATION ================ 53358.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47247000 -123.915 161.892 301.339 161.892 -551.816 320.484 301.339 320.484 -11.5318 GPRESSURE: 47247000 -62.3897 343.048 434.131 -22.4338 -572.518 49.5955 -9.30182 419.996 7.65365 PRESSAVG: 47247000 39.3757 15.5166 19.2933 15.5166 -26.1659 26.83 19.2933 26.83 -16.5434 GPRESSAVG: 47247000 38.9923 12.7738 19.7065 15.9662 -25.4484 28.0937 21.5716 26.2196 -14.7145 TIMING: 47247000 CPU: 53358.5, 0.0085058/step Wall: 53358.5, 0.00850581/step, 6.50458 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47247000 1910.2642 10413.8115 6855.1858 82.4327 -67800.4935 -701.4075 0.0000 0.0000 21854.1884 -27386.0184 308.8326 -49240.2068 -27220.8369 310.4419 -229.0877 -209.0849 310255.9048 -1.1112 -0.3902 PRESSURE: 47247500 153.858 -139.399 357.447 -139.399 162.754 -131.521 357.447 -131.521 224.412 GPRESSURE: 47247500 146.612 -133.243 386.82 -11.7239 329.104 -158.84 159.021 -242.084 115.073 PRESSAVG: 47247500 -29.6597 -46.5238 17.196 -46.5238 -19.662 -11.942 17.196 -11.942 -16.0705 GPRESSAVG: 47247500 -29.9785 -44.7237 17.9741 -48.257 -17.5513 -11.3531 17.1422 -11.7916 -17.9859 TIMING: 47247500 CPU: 53362.8, 0.00849021/step Wall: 53362.8, 0.00849021/step, 6.49147 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47247500 1820.5773 10367.9568 6769.4849 85.0868 -67568.1147 -784.2609 0.0000 0.0000 22016.8900 -27292.3798 311.1318 -49309.2698 -27114.4632 310.0818 180.3416 196.9296 310339.2927 -21.7974 -21.8386 PRESSURE: 47248000 62.5298 -209.524 -46.7505 -209.524 -53.2279 330.739 -46.7505 330.739 332.472 GPRESSURE: 47248000 13.0741 -477.503 -183.868 -440.563 16.1481 227.541 182.093 248.821 382.527 PRESSAVG: 47248000 -11.2274 10.3158 15.3478 10.3158 39.7908 17.5707 15.3478 17.5707 7.3136 GPRESSAVG: 47248000 -11.43 11.0373 15.744 11.4318 36.1201 15.6846 16.666 15.5535 10.2065 TIMING: 47248000 CPU: 53367.1, 0.00855474/step Wall: 53367.1, 0.00855474/step, 6.53962 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47248000 1886.4418 10336.7190 6845.6839 94.5999 -67497.4630 -761.1606 0.0000 0.0000 21808.6830 -27286.4960 308.1895 -49095.1790 -27123.7296 309.7360 113.9246 137.2497 310216.4854 11.9590 11.6322 LDB: ============= START OF LOAD BALANCING ============== 53371.9 LDB: ============== END OF LOAD BALANCING =============== 53371.9 LDB: =============== DONE WITH MIGRATION ================ 53371.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53372.2 LDB: Largest compute 754 load 0.041401 is 13.8% of average load 0.299883 LDB: Average compute 0.010244 is 3.4% of average load 0.299883 LDB: TIME 53372.2 LOAD: AVG 0.299883 MAX 0.32069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53372.2 LOAD: AVG 0.299883 MAX 0.32069 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53372.2 LOAD: AVG 0.299883 MAX 0.315737 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53372.2 LDB: =============== DONE WITH MIGRATION ================ 53372.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47248500 220.726 256.915 -200.461 256.915 -21.6522 163.041 -200.461 163.041 -444.987 GPRESSURE: 47248500 214.648 97.725 -283.952 28.4294 7.88553 241.496 -310.204 261.296 -421.148 PRESSAVG: 47248500 -69.9379 -24.419 11.6112 -24.419 36.3556 19.5865 11.6112 19.5865 14.7937 GPRESSAVG: 47248500 -68.8895 -24.9517 13.1273 -25.2307 37.3615 20.5692 10.6557 18.6437 12.8462 TIMING: 47248500 CPU: 53371.3, 0.00855102/step Wall: 53371.3, 0.00855102/step, 6.53559 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47248500 1856.0572 10392.3946 6842.1429 89.7424 -67696.8580 -644.3162 0.0000 0.0000 21990.4905 -27170.3466 310.7587 -49160.8372 -26998.9393 311.3850 -81.9712 -66.2047 311989.7111 -6.2629 -6.2273 PRESSURE: 47249000 713.482 -7.15438 -275.585 -7.15438 -180.125 -158.362 -275.585 -158.362 82.254 GPRESSURE: 47249000 809.239 -82.8391 -326.692 71.3409 -271.838 -185.137 -297.635 -220.373 171.052 PRESSAVG: 47249000 -14.159 -37.0864 -0.388771 -37.0864 33.1265 -5.56308 -0.388771 -5.56308 -9.327 GPRESSAVG: 47249000 -14.1819 -37.5697 -0.392944 -35.7318 33.5853 -4.35959 0.052585 -5.69124 -9.49222 TIMING: 47249000 CPU: 53375.6, 0.00847337/step Wall: 53375.6, 0.00847337/step, 6.47507 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47249000 1884.1416 10256.2276 6838.3874 80.8958 -67988.5987 -580.0809 0.0000 0.0000 21907.3788 -27601.6485 309.5842 -49509.0272 -27426.8113 309.7797 205.2036 236.1511 309735.4351 3.2135 3.3037 PRESSURE: 47249500 54.6266 53.6895 72.0285 53.6895 325.36 -82.5192 72.0285 -82.5192 87.0213 GPRESSURE: 47249500 111.513 -203.084 10.0569 101.51 332.196 -57.7451 220.094 -304.791 123.9 PRESSAVG: 47249500 -8.8141 12.3666 -46.8249 12.3666 7.73948 20.8442 -46.8249 20.8442 28.7215 GPRESSAVG: 47249500 -8.79016 14.3758 -46.7954 12.4865 6.55684 21.3346 -47.2556 18.3419 28.6466 TIMING: 47249500 CPU: 53379.8, 0.00847955/step Wall: 53379.8, 0.00847955/step, 6.47861 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47249500 1818.7964 10357.6295 6796.3756 87.3296 -67942.8905 -532.6566 0.0000 0.0000 21971.4817 -27443.9343 310.4901 -49415.4160 -27269.8184 310.2633 155.6694 189.2030 310545.9898 9.2156 8.8044 LDB: ============= START OF LOAD BALANCING ============== 53385.5 LDB: ============== END OF LOAD BALANCING =============== 53385.5 LDB: =============== DONE WITH MIGRATION ================ 53385.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53385.8 LDB: Largest compute 754 load 0.040344 is 13.5% of average load 0.298639 LDB: Average compute 0.010249 is 3.4% of average load 0.298639 LDB: TIME 53385.8 LOAD: AVG 0.298639 MAX 0.327239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53385.8 LOAD: AVG 0.298639 MAX 0.327239 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53385.8 LOAD: AVG 0.298639 MAX 0.314909 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53385.8 LDB: =============== DONE WITH MIGRATION ================ 53385.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47250000 WRITING COORDINATES TO RESTART FILE AT STEP 47250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47250000 122.034 43.8902 -103.217 43.8902 166.216 79.1275 -103.217 79.1275 163.344 GPRESSURE: 47250000 192.041 104.541 113.656 160.052 145.769 -34.7591 -120.106 -3.30245 209.162 PRESSAVG: 47250000 -38.6501 -30.4223 -39.4485 -30.4223 26.1508 -4.13908 -39.4485 -4.13908 -7.82269 GPRESSAVG: 47250000 -39.8017 -30.3488 -40.5576 -29.5389 27.6108 -5.13977 -38.0422 0.122975 -5.04685 TIMING: 47250000 CPU: 53384.1, 0.00860713/step Wall: 53384.1, 0.00860713/step, 6.57489 hours remaining, 3852.199219 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: 47250000 1806.0766 10388.2390 6777.0047 84.8287 -67888.9067 -547.8139 0.0000 0.0000 21834.1099 -27546.4617 308.5488 -49380.5716 -27375.6638 309.6684 150.5311 182.3238 309928.7834 -6.7740 -5.7459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47250000 PRESSURE: 47250500 -186.335 185.252 13.7108 185.252 -88.3471 12.4155 13.7108 12.4155 69.0884 GPRESSURE: 47250500 -166.736 129.254 54.5896 225.259 -103.005 95.2307 54.3819 22.6045 44.7518 PRESSAVG: 47250500 -59.6258 -62.6823 -2.17857 -62.6823 45.3492 -10.9586 -2.17857 -10.9586 58.8834 GPRESSAVG: 47250500 -60.3903 -62.4101 -2.93057 -61.1455 45.6253 -12.2582 -1.78134 -9.98575 56.8717 TIMING: 47250500 CPU: 53388.4, 0.0085512/step Wall: 53388.4, 0.0085512/step, 6.53098 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47250500 1875.5889 10258.6798 6776.7216 86.6989 -67825.4266 -713.0338 0.0000 0.0000 21853.1644 -27687.6069 308.8181 -49540.7713 -27512.4753 308.1115 -68.5311 -74.9965 310770.8790 14.8689 14.0356 PRESSURE: 47251000 -51.2128 311.249 50.8066 311.249 -8.70705 145.105 50.8066 145.105 -50.6011 GPRESSURE: 47251000 -202.417 195.24 35.5601 109.799 88.2273 138.501 30.0471 551.734 65.2572 PRESSAVG: 47251000 -60.9775 19.7513 -40.8218 19.7513 62.3964 20.6744 -40.8218 20.6744 -9.45483 GPRESSAVG: 47251000 -62.585 18.5483 -41.7621 19.1209 63.8866 21.5514 -39.5933 19.0589 -10.2303 TIMING: 47251000 CPU: 53392.7, 0.00852022/step Wall: 53392.7, 0.00852022/step, 6.50614 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47251000 1917.6038 10420.8782 6812.1332 80.2208 -67667.1843 -658.3694 0.0000 0.0000 21900.2335 -27194.4843 309.4833 -49094.7178 -27021.3657 310.2705 -36.8403 -16.3108 310942.4713 -2.6786 -2.9762 PRESSURE: 47251500 -371.238 -210.548 137.811 -210.548 246.089 179.033 137.811 179.033 -133.353 GPRESSURE: 47251500 -257.433 -227.184 89.1313 -78.2976 153.776 275.658 189.443 36.8354 -127.038 PRESSAVG: 47251500 -14.4979 -16.0774 9.47052 -16.0774 58.5904 98.2261 9.47052 98.2261 31.4909 GPRESSAVG: 47251500 -13.0501 -19.0069 7.39739 -13.8191 58.3375 98.9691 9.17101 100.584 30.2791 TIMING: 47251500 CPU: 53396.9, 0.00852629/step Wall: 53396.9, 0.00852629/step, 6.50958 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47251500 1895.4376 10466.3665 6861.2279 83.5957 -67912.7674 -621.4579 0.0000 0.0000 22117.2407 -27110.3570 312.5499 -49227.5976 -26936.2446 310.7411 -86.1675 -76.8983 311584.9988 25.1945 25.1888 LDB: ============= START OF LOAD BALANCING ============== 53399.2 LDB: ============== END OF LOAD BALANCING =============== 53399.2 LDB: =============== DONE WITH MIGRATION ================ 53399.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53399.5 LDB: Largest compute 754 load 0.043735 is 14.7% of average load 0.297957 LDB: Average compute 0.010211 is 3.4% of average load 0.297957 LDB: TIME 53399.5 LOAD: AVG 0.297957 MAX 0.328194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53399.5 LOAD: AVG 0.297957 MAX 0.328194 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53399.5 LOAD: AVG 0.297957 MAX 0.314126 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53399.5 LDB: =============== DONE WITH MIGRATION ================ 53399.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47252000 -224.94 176.837 447.291 176.837 333.761 -65.2802 447.291 -65.2802 161.755 GPRESSURE: 47252000 -181.149 256.249 292.366 136.336 423.174 -75.5069 626.373 -151.534 63.6983 PRESSAVG: 47252000 -49.9743 -11.7484 36.9808 -11.7484 43.651 -13.06 36.9808 -13.06 -10.0023 GPRESSAVG: 47252000 -49.7479 -11.3397 37.5952 -12.7472 44.9055 -12.9067 37.172 -11.9667 -11.0752 TIMING: 47252000 CPU: 53401.2, 0.00850879/step Wall: 53401.2, 0.00850879/step, 6.49504 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47252000 1853.7007 10299.1852 6837.0033 100.9965 -67931.9414 -510.8578 0.0000 0.0000 21886.7550 -27465.1586 309.2928 -49351.9136 -27290.9910 310.5010 90.1923 101.9078 311114.0439 -5.4419 -5.3058 PRESSURE: 47252500 277.687 145.907 118.754 145.907 51.3413 -147.69 118.754 -147.69 149.248 GPRESSURE: 47252500 256.505 287.49 42.3687 -71.1355 173.396 -238.309 183.738 -347.984 139.593 PRESSAVG: 47252500 10.2587 58.7738 20.6211 58.7738 5.82241 79.2797 20.6211 79.2797 -28.0764 GPRESSAVG: 47252500 8.687 59.9547 21.5365 58.4545 6.9012 79.3686 18.5046 79.408 -28.1985 TIMING: 47252500 CPU: 53405.4, 0.0084606/step Wall: 53405.4, 0.0084606/step, 6.45708 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47252500 1854.8034 10267.7709 6850.0787 76.0616 -68004.4958 -531.6807 0.0000 0.0000 21914.8013 -27572.6605 309.6891 -49487.4618 -27406.7730 309.1025 159.4253 189.8310 310453.9548 -3.9984 -4.2034 PRESSURE: 47253000 135.864 -7.61687 -130.414 -7.61687 390.065 256.817 -130.414 256.817 -30.8497 GPRESSURE: 47253000 78.341 -84.7609 -96.9259 -12.3158 383.519 103.284 -133.859 434.044 140.312 PRESSAVG: 47253000 -32.5598 5.79447 60.8785 5.79447 17.5187 30.9519 60.8785 30.9519 16.5589 GPRESSAVG: 47253000 -32.1411 8.18142 59.1103 6.9497 17.8925 32.6814 61.1693 29.9487 16.6264 TIMING: 47253000 CPU: 53409.7, 0.00854546/step Wall: 53409.7, 0.00854546/step, 6.52066 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47253000 1884.9117 10432.3747 6856.0146 86.3709 -68044.6561 -394.8343 0.0000 0.0000 21820.5585 -27359.2601 308.3573 -49179.8186 -27197.9776 309.7628 165.0263 200.7239 310560.9464 0.5059 0.7926 LDB: ============= START OF LOAD BALANCING ============== 53412.8 LDB: ============== END OF LOAD BALANCING =============== 53412.8 LDB: =============== DONE WITH MIGRATION ================ 53412.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53413.1 LDB: Largest compute 754 load 0.040459 is 13.5% of average load 0.299538 LDB: Average compute 0.010235 is 3.4% of average load 0.299538 LDB: TIME 53413.1 LOAD: AVG 0.299538 MAX 0.323515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53413.1 LOAD: AVG 0.299538 MAX 0.323515 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53413.1 LOAD: AVG 0.299538 MAX 0.315709 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53413.1 LDB: =============== DONE WITH MIGRATION ================ 53413.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47253500 161.983 162.03 1.77966 162.03 272.738 205.886 1.77966 205.886 815.277 GPRESSURE: 47253500 114.88 229.747 -43.23 68.3844 424.145 203.515 15.0864 180.58 741.391 PRESSAVG: 47253500 -17.0158 46.2448 24.8974 46.2448 16.7074 25.5088 24.8974 25.5088 27.3611 GPRESSAVG: 47253500 -15.9231 43.7818 26.1412 43.1306 16.9654 25.188 25.8588 24.6105 28.0469 TIMING: 47253500 CPU: 53414, 0.00856426/step Wall: 53414, 0.00856426/step, 6.53382 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47253500 1866.8559 10262.5427 6847.2153 77.6593 -67957.4100 -554.7287 0.0000 0.0000 22019.3700 -27438.4955 311.1668 -49457.8655 -27259.9905 309.1557 416.6661 426.8056 310212.0554 9.0176 9.6964 PRESSURE: 47254000 -455.161 222.618 281.137 222.618 189.44 -102.651 281.137 -102.651 138.38 GPRESSURE: 47254000 -203.16 257.801 26.779 200.822 30.9695 97.8447 186.199 -92.3655 108.518 PRESSAVG: 47254000 -19.4516 -28.8053 -43.5593 -28.8053 41.109 32.1628 -43.5593 32.1628 3.31315 GPRESSAVG: 47254000 -19.7114 -28.7597 -45.7989 -27.0635 41.1992 31.8025 -42.0163 30.503 2.06975 TIMING: 47254000 CPU: 53418.2, 0.00848836/step Wall: 53418.2, 0.00848836/step, 6.47473 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47254000 1894.5899 10276.8487 6823.0352 77.8239 -68076.7060 -480.7725 0.0000 0.0000 22208.2923 -27276.8886 313.8366 -49485.1808 -27093.3350 310.6681 -42.4467 -21.2244 310499.4409 8.3235 7.8525 PRESSURE: 47254500 -106.33 255.607 79.4974 255.607 673.044 -49.8385 79.4974 -49.8385 440.297 GPRESSURE: 47254500 -193.041 33.6612 -49.7329 30.0735 815.797 -19.8127 36.9428 -124.748 487.368 PRESSAVG: 47254500 -1.21337 -3.44732 6.29665 -3.44732 31.1632 25.4813 6.29665 25.4813 -15.984 GPRESSAVG: 47254500 -1.73973 -2.83759 5.43515 -4.94683 31.7139 25.3821 4.39023 26.9585 -14.9881 TIMING: 47254500 CPU: 53422.4, 0.0084601/step Wall: 53422.4, 0.0084601/step, 6.452 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47254500 1875.2693 10401.2029 6878.0795 91.0239 -67952.8800 -603.8029 0.0000 0.0000 21982.0600 -27329.0471 310.6396 -49311.1072 -27151.9170 310.2190 335.6703 370.0410 310327.8414 4.6553 4.9954 LDB: ============= START OF LOAD BALANCING ============== 53426.4 LDB: ============== END OF LOAD BALANCING =============== 53426.4 LDB: =============== DONE WITH MIGRATION ================ 53426.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53426.7 LDB: Largest compute 754 load 0.043650 is 14.6% of average load 0.298736 LDB: Average compute 0.010223 is 3.4% of average load 0.298736 LDB: TIME 53426.7 LOAD: AVG 0.298736 MAX 0.321793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53426.7 LOAD: AVG 0.298736 MAX 0.321793 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53426.7 LOAD: AVG 0.298736 MAX 0.315052 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53426.7 LDB: =============== DONE WITH MIGRATION ================ 53426.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47255000 WRITING COORDINATES TO RESTART FILE AT STEP 47255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47255000 -17.536 159.145 -231.783 159.145 -128.925 -314.146 -231.783 -314.146 423.605 GPRESSURE: 47255000 -95.6395 404.111 -159.645 120.16 6.71421 -312.377 -14.7269 -160.008 492.513 PRESSAVG: 47255000 -40.4757 -16.616 -19.8448 -16.616 49.0272 -44.6826 -19.8448 -44.6826 20.119 GPRESSAVG: 47255000 -40.7352 -15.7931 -19.9026 -15.4772 50.4485 -45.0981 -21.833 -43.9188 19.402 TIMING: 47255000 CPU: 53426.7, 0.00851617/step Wall: 53426.7, 0.00851617/step, 6.49358 hours remaining, 3852.199219 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: 47255000 1883.7453 10385.9855 6847.1307 83.2043 -67983.4152 -577.4097 0.0000 0.0000 21987.3499 -27373.4091 310.7143 -49360.7590 -27196.0688 310.9586 92.3814 134.5292 310536.0488 9.5568 9.7051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47255000 PRESSURE: 47255500 386.69 -326.57 -542.3 -326.57 328.45 556.505 -542.3 556.505 -46.8139 GPRESSURE: 47255500 453.785 -349.921 -570.475 -379.715 155.274 729.765 -474.701 242.484 113.301 PRESSAVG: 47255500 -7.93182 -8.61013 -41.2566 -8.61013 5.79756 45.8681 -41.2566 45.8681 43.2244 GPRESSAVG: 47255500 -8.03923 -8.08217 -41.0009 -9.73305 7.00242 48.3041 -41.6507 44.0014 44.388 TIMING: 47255500 CPU: 53430.9, 0.00850202/step Wall: 53430.9, 0.00850202/step, 6.48161 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47255500 1858.7721 10404.3549 6861.0877 75.6278 -68076.2763 -530.7455 0.0000 0.0000 21935.9802 -27471.1990 309.9884 -49407.1792 -27302.5190 309.8900 222.7753 240.7870 310810.2316 13.6967 14.4504 PRESSURE: 47256000 -183.641 -171.097 8.43805 -171.097 445.828 -61.1326 8.43805 -61.1326 -593.317 GPRESSURE: 47256000 46.1084 -205.636 109.567 -173.181 324.628 4.11576 84.0315 -118.414 -667.469 PRESSAVG: 47256000 31.0657 -27.4837 -9.60425 -27.4837 -53.0837 3.09588 -9.60425 3.09588 -9.6636 GPRESSAVG: 47256000 32.8303 -27.4044 -10.2195 -28.4188 -52.9421 -0.182058 -8.11167 2.0018 -10.7532 TIMING: 47256000 CPU: 53435.2, 0.00846734/step Wall: 53435.2, 0.00846734/step, 6.454 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47256000 1928.2723 10343.9974 6829.5117 83.1309 -67901.2535 -459.0161 0.0000 0.0000 21809.0775 -27366.2798 308.1951 -49175.3574 -27194.1666 309.8804 -110.3770 -98.9111 311379.6285 -10.5605 -10.2883 LDB: ============= START OF LOAD BALANCING ============== 53440 LDB: ============== END OF LOAD BALANCING =============== 53440 LDB: =============== DONE WITH MIGRATION ================ 53440 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53440.3 LDB: Largest compute 754 load 0.043785 is 14.6% of average load 0.298900 LDB: Average compute 0.010200 is 3.4% of average load 0.298900 LDB: TIME 53440.3 LOAD: AVG 0.2989 MAX 0.322519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53440.3 LOAD: AVG 0.2989 MAX 0.322519 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53440.3 LOAD: AVG 0.2989 MAX 0.315262 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53440.3 LDB: =============== DONE WITH MIGRATION ================ 53440.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47256500 -136.936 83.5713 -402.719 83.5713 -448.761 -37.4948 -402.719 -37.4948 413.119 GPRESSURE: 47256500 -217.342 -195.649 -268.224 84.9165 -264.915 -259.131 -449.467 169.255 329.17 PRESSAVG: 47256500 41.0076 -19.668 -87.0356 -19.668 -40.8159 10.0895 -87.0356 10.0895 23.1369 GPRESSAVG: 47256500 42.1018 -20.8512 -85.4457 -18.6282 -40.4541 8.18298 -88.2429 10.3135 22.7695 TIMING: 47256500 CPU: 53439.5, 0.00853985/step Wall: 53439.5, 0.00853985/step, 6.50808 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47256500 1843.6046 10390.1298 6860.4552 82.9927 -67975.8840 -471.7916 0.0000 0.0000 21964.9254 -27305.5678 310.3975 -49270.4932 -27127.1668 309.4833 -57.5261 -51.0292 311062.8105 7.7762 8.1391 PRESSURE: 47257000 125.279 245.752 -37.5321 245.752 188.374 238.636 -37.5321 238.636 278.491 GPRESSURE: 47257000 39.3685 118.104 5.60739 160.346 316.436 235.953 -218.114 280.888 276.166 PRESSAVG: 47257000 -35.6865 -48.5991 -73.5094 -48.5991 0.933519 17.7701 -73.5094 17.7701 -15.4801 GPRESSAVG: 47257000 -36.2552 -50.8024 -74.0832 -49.7124 -0.0206725 19.2694 -73.6324 17.633 -13.78 TIMING: 47257000 CPU: 53443.7, 0.00853134/step Wall: 53443.7, 0.00853134/step, 6.50041 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47257000 1866.9343 10393.1050 6852.6870 78.9360 -67838.7181 -661.0743 0.0000 0.0000 22053.2708 -27254.8593 311.6459 -49308.1301 -27079.5639 310.2704 197.3814 210.6568 310512.1179 -16.7444 -16.6853 PRESSURE: 47257500 7.33465 215.035 -302.669 215.035 59.7741 258.515 -302.669 258.515 -623.345 GPRESSURE: 47257500 5.22869 371.37 -261.735 324.608 -27.1547 330.831 -163.55 217.983 -457.18 PRESSAVG: 47257500 -36.2668 -83.6472 55.027 -83.6472 41.4903 75.5948 55.027 75.5948 4.16843 GPRESSAVG: 47257500 -33.2888 -83.8662 53.7402 -85.0431 41.2419 75.6415 55.8044 76.3257 4.58404 TIMING: 47257500 CPU: 53448, 0.00849537/step Wall: 53448, 0.00849537/step, 6.47182 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47257500 1901.6533 10356.5327 6886.8271 88.8311 -67520.3853 -839.8817 0.0000 0.0000 21999.7758 -27126.6469 310.8899 -49126.4227 -26955.5172 311.0607 -185.4121 -159.7019 310698.9373 3.1306 4.1791 LDB: ============= START OF LOAD BALANCING ============== 53453.6 LDB: ============== END OF LOAD BALANCING =============== 53453.6 LDB: =============== DONE WITH MIGRATION ================ 53453.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53454 LDB: Largest compute 3235 load 0.042488 is 14.2% of average load 0.300169 LDB: Average compute 0.010270 is 3.4% of average load 0.300169 LDB: TIME 53454 LOAD: AVG 0.300169 MAX 0.325329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53454 LOAD: AVG 0.300169 MAX 0.325329 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53454 LOAD: AVG 0.300169 MAX 0.316535 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53454 LDB: =============== DONE WITH MIGRATION ================ 53454 Info: useSync: 1 useProxySync: 0 PRESSURE: 47258000 -470.578 3.67705 -206.109 3.67705 537.626 -67.5012 -206.109 -67.5012 460.262 GPRESSURE: 47258000 -442.286 -130.499 -88.3771 -254.46 494.298 -186.545 -155.511 20.8846 501.544 PRESSAVG: 47258000 -14.688 -44.0202 41.097 -44.0202 29.8899 4.18668 41.097 4.18668 12.158 GPRESSAVG: 47258000 -13.2699 -44.1381 41.0518 -42.8545 30.2899 3.49716 43.6432 2.57971 10.5224 TIMING: 47258000 CPU: 53452.3, 0.00858062/step Wall: 53452.3, 0.00858061/step, 6.53557 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47258000 1821.5636 10433.3502 6839.2474 79.6826 -67538.8709 -762.8122 0.0000 0.0000 21835.7882 -27292.0512 308.5725 -49127.8394 -27122.5374 310.2510 175.7701 184.5187 309776.6857 9.1200 9.1808 PRESSURE: 47258500 -1.43763 -479.651 -125.645 -479.651 186.463 341.877 -125.645 341.877 -164.161 GPRESSURE: 47258500 139.302 -358.97 -56.4155 -482.681 261.327 237.119 -188.992 468.252 -364.908 PRESSAVG: 47258500 -58.8244 -44.1995 5.50189 -44.1995 29.1918 74.3055 5.50189 74.3055 11.9662 GPRESSAVG: 47258500 -59.2033 -43.4671 4.67685 -44.3337 29.7244 75.1796 5.68738 73.8513 12.1113 TIMING: 47258500 CPU: 53456.6, 0.00859576/step Wall: 53456.6, 0.00859577/step, 6.54591 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47258500 1846.3447 10298.2761 6869.4690 86.4628 -67606.9470 -742.3201 0.0000 0.0000 21935.5788 -27313.1358 309.9827 -49248.7146 -27146.8440 310.3291 6.9547 11.9071 309635.0304 -5.8888 -5.7892 PRESSURE: 47259000 295.682 207.702 268 207.702 -562.785 -170.973 268 -170.973 -421.727 GPRESSURE: 47259000 240.504 257.573 199.914 195.501 -356.938 -228.011 142.76 31.3067 -574.766 PRESSAVG: 47259000 -27.548 8.05696 -1.34186 8.05696 -4.3293 12.5584 -1.34186 12.5584 -5.12684 GPRESSAVG: 47259000 -26.7358 7.51027 -1.12586 5.36884 -5.92965 14.3359 -1.97542 14.5298 -5.77337 TIMING: 47259000 CPU: 53460.8, 0.00854504/step Wall: 53460.8, 0.00854504/step, 6.5061 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47259000 1873.4799 10303.3835 6842.2238 91.8707 -67642.5210 -734.5703 0.0000 0.0000 21869.8736 -27396.2597 309.0542 -49266.1333 -27221.3302 309.7306 -229.6100 -230.4000 311487.2109 -12.3347 -12.8129 PRESSURE: 47259500 -325.005 61.1628 41.8412 61.1628 -201.517 -76.0957 41.8412 -76.0957 -149.095 GPRESSURE: 47259500 -153.622 68.5239 -98.942 28.2559 -302.137 -61.2462 54.3187 10.3788 -91.9097 PRESSAVG: 47259500 -5.94051 -26.5835 16.059 -26.5835 39.6111 -18.9366 16.059 -18.9366 -5.27721 GPRESSAVG: 47259500 -6.18458 -25.7443 15.9651 -26.916 37.9067 -19.2844 16.301 -18.0175 -6.02161 TIMING: 47259500 CPU: 53465.1, 0.00852381/step Wall: 53465.1, 0.00852381/step, 6.48875 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47259500 1846.8637 10315.9410 6915.1032 79.1071 -67466.6475 -750.3969 0.0000 0.0000 21902.4729 -27157.5565 309.5149 -49060.0294 -26982.9298 310.0878 -225.2058 -182.5564 310547.7868 9.4645 8.5668 LDB: ============= START OF LOAD BALANCING ============== 53467.3 LDB: ============== END OF LOAD BALANCING =============== 53467.3 LDB: =============== DONE WITH MIGRATION ================ 53467.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53467.7 LDB: Largest compute 754 load 0.041176 is 13.8% of average load 0.297963 LDB: Average compute 0.010235 is 3.4% of average load 0.297963 LDB: TIME 53467.7 LOAD: AVG 0.297963 MAX 0.3344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53467.7 LOAD: AVG 0.297963 MAX 0.3344 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53467.7 LOAD: AVG 0.297963 MAX 0.313578 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53467.7 LDB: =============== DONE WITH MIGRATION ================ 53467.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47260000 WRITING COORDINATES TO RESTART FILE AT STEP 47260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47260000 888.679 -229.635 45.2172 -229.635 241.721 65.3272 45.2172 65.3272 525.351 GPRESSURE: 47260000 960.973 -53.911 86.4693 -353.162 306.483 71.1917 -98.9984 225.622 517.517 PRESSAVG: 47260000 -112.548 -32.676 -6.0133 -32.676 41.3116 2.20284 -6.0133 2.20284 -31.2939 GPRESSAVG: 47260000 -112.439 -33.7692 -4.41031 -33.733 40.6437 2.50368 -6.18407 1.08437 -31.4972 TIMING: 47260000 CPU: 53469.3, 0.00846491/step Wall: 53469.3, 0.00846491/step, 6.44273 hours remaining, 3852.199219 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: 47260000 1884.5034 10258.3187 6921.4811 72.5891 -67980.3657 -420.9645 0.0000 0.0000 22071.0851 -27193.3528 311.8976 -49264.4379 -27020.1768 310.7151 551.9172 594.9909 310441.1265 -34.1768 -34.4309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47260000 PRESSURE: 47260500 473.934 -28.7075 -8.71485 -28.7075 796.156 209.618 -8.71485 209.618 20.9845 GPRESSURE: 47260500 360.583 -117.091 96.1607 39.2133 755.648 -68.9473 -175.534 86.7031 226.975 PRESSAVG: 47260500 -24.9782 15.1202 -17.7477 15.1202 25.0791 19.8623 -17.7477 19.8623 22.0875 GPRESSAVG: 47260500 -25.0298 17.4211 -21.6338 17.1959 25.8844 19.2435 -18.4005 20.8935 22.5772 TIMING: 47260500 CPU: 53473.6, 0.00849535/step Wall: 53473.6, 0.00849535/step, 6.46472 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47260500 1824.8033 10322.1907 6853.0511 85.5628 -67654.8808 -680.0412 0.0000 0.0000 22024.7297 -27224.5845 311.2426 -49249.3142 -27058.0798 310.7247 430.3581 447.7354 310052.9476 7.3961 7.8106 PRESSURE: 47261000 -390.752 259.534 129.267 259.534 -493.157 209.269 129.267 209.269 -763.212 GPRESSURE: 47261000 -378.94 218.967 193.925 322.774 -297.782 107.23 192.606 127.323 -946.966 PRESSAVG: 47261000 -77.4598 23.5239 24.2268 23.5239 54.5674 8.93763 24.2268 8.93763 -9.33884 GPRESSAVG: 47261000 -78.227 23.8111 23.2605 23.0458 52.3191 6.00779 24.1113 8.21191 -7.13095 TIMING: 47261000 CPU: 53477.8, 0.00847391/step Wall: 53477.8, 0.0084739/step, 6.44723 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47261000 1841.6129 10454.7974 6812.1789 86.1323 -67652.5022 -813.8448 0.0000 0.0000 21971.3838 -27300.2419 310.4887 -49271.6257 -27133.7303 309.6755 -549.0404 -541.2293 311175.8234 -10.7438 -11.0130 LDB: ============= START OF LOAD BALANCING ============== 53480.9 LDB: ============== END OF LOAD BALANCING =============== 53480.9 LDB: =============== DONE WITH MIGRATION ================ 53480.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53481.2 LDB: Largest compute 754 load 0.040977 is 13.8% of average load 0.297765 LDB: Average compute 0.010218 is 3.4% of average load 0.297765 LDB: TIME 53481.2 LOAD: AVG 0.297765 MAX 0.324742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53481.2 LOAD: AVG 0.297765 MAX 0.324742 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53481.2 LOAD: AVG 0.297765 MAX 0.312949 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53481.2 LDB: =============== DONE WITH MIGRATION ================ 53481.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47261500 -366.066 -1.05643 -105.901 -1.05643 508.027 334.134 -105.901 334.134 -201.309 GPRESSURE: 47261500 -243.71 -211.974 -152.803 -6.08353 522.633 316.229 -166.792 236.763 -245.849 PRESSAVG: 47261500 -85.6718 -22.7562 7.11298 -22.7562 80.1205 -4.24001 7.11298 -4.24001 12.7669 GPRESSAVG: 47261500 -86.0736 -24.1939 8.5694 -20.4624 80.277 -2.36056 5.84146 -3.95472 12.7834 TIMING: 47261500 CPU: 53482.1, 0.00854896/step Wall: 53482.1, 0.00854896/step, 6.50315 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47261500 1867.3191 10379.8706 6864.2219 86.7930 -67591.3773 -736.3666 0.0000 0.0000 22112.5811 -27016.9582 312.4840 -49129.5393 -26843.4246 310.6247 -19.7825 11.0247 310843.2918 2.4052 2.3289 PRESSURE: 47262000 -634.383 -131.079 -176.873 -131.079 -283.589 -103.312 -176.873 -103.312 -4.11137 GPRESSURE: 47262000 -560.604 -64.3316 -31.4618 -192.508 -193.27 -174.211 -323.51 -79.7506 -96.1523 PRESSAVG: 47262000 -35.2207 -1.26352 51.7846 -1.26352 -3.9656 109.697 51.7846 109.697 -4.72055 GPRESSAVG: 47262000 -35.2059 0.76814 53.2463 -2.57353 -3.37429 107.445 52.3149 112.337 -6.15987 TIMING: 47262000 CPU: 53486.3, 0.00844684/step Wall: 53486.3, 0.00844684/step, 6.42429 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47262000 1884.9653 10338.2718 6876.0116 79.8523 -67686.5221 -668.4981 0.0000 0.0000 21948.6413 -27227.2779 310.1673 -49175.9193 -27047.8477 310.9306 -307.3609 -283.3422 311825.1704 -14.6356 -14.9134 PRESSURE: 47262500 54.4561 -243.858 -82.757 -243.858 -223.9 -121.717 -82.757 -121.717 -19.7648 GPRESSURE: 47262500 14.9569 -273.196 -156.005 -106.144 -185.312 0.0167206 -169.643 27.678 35.9122 PRESSAVG: 47262500 -42.8071 19.5533 -55.8441 19.5533 29.3198 3.44858 -55.8441 3.44858 21.6661 GPRESSAVG: 47262500 -41.911 18.1569 -57.0444 23.6478 27.6028 5.00818 -55.9779 2.82048 19.9304 TIMING: 47262500 CPU: 53490.6, 0.00852314/step Wall: 53490.6, 0.00852314/step, 6.48114 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47262500 1882.6123 10387.0792 6786.3441 75.9803 -67924.3911 -577.8946 0.0000 0.0000 22233.8796 -27136.3901 314.1982 -49370.2697 -26954.1753 310.9333 -63.0696 -44.8142 311140.5175 2.7263 1.8740 LDB: ============= START OF LOAD BALANCING ============== 53494.5 LDB: ============== END OF LOAD BALANCING =============== 53494.5 LDB: =============== DONE WITH MIGRATION ================ 53494.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53494.8 LDB: Largest compute 754 load 0.041748 is 14.0% of average load 0.298792 LDB: Average compute 0.010232 is 3.4% of average load 0.298792 LDB: TIME 53494.8 LOAD: AVG 0.298792 MAX 0.317511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53494.8 LOAD: AVG 0.298792 MAX 0.317511 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53494.8 LOAD: AVG 0.298792 MAX 0.314811 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53494.8 LDB: =============== DONE WITH MIGRATION ================ 53494.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47263000 -347.269 184.831 12.5263 184.831 -169.06 350.584 12.5263 350.584 246.815 GPRESSURE: 47263000 -282.702 65.0878 128.459 132.398 -132.17 363.927 -206.4 233.479 215.031 PRESSAVG: 47263000 -3.74413 18.6616 -16.481 18.6616 -5.86533 39.4863 -16.481 39.4863 -5.08822 GPRESSAVG: 47263000 -3.53073 19.7649 -16.6759 15.0242 -6.71714 35.9629 -15.7987 40.0524 -2.59467 TIMING: 47263000 CPU: 53494.8, 0.00848345/step Wall: 53494.8, 0.00848345/step, 6.44978 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47263000 1885.3388 10179.1160 6838.2503 80.8756 -67633.3393 -725.8347 0.0000 0.0000 21899.9322 -27475.6611 309.4790 -49375.5934 -27300.0176 311.1086 -89.8379 -66.6140 310745.1088 -4.8992 -4.2808 PRESSURE: 47263500 -667.561 -165.241 -86.6056 -165.241 -179.262 -41.56 -86.6056 -41.56 11.4056 GPRESSURE: 47263500 -660.422 -50.9375 -274.41 -88.6963 -219.316 -2.93385 -26.7048 44.7241 69.673 PRESSAVG: 47263500 24.0117 -36.2051 -4.03976 -36.2051 -2.2684 33.3227 -4.03976 33.3227 -0.810198 GPRESSAVG: 47263500 23.7127 -34.49 -5.70815 -37.0846 -0.65186 33.4769 -3.71836 34.6903 -1.08877 TIMING: 47263500 CPU: 53499, 0.00847661/step Wall: 53499, 0.00847661/step, 6.4434 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47263500 1860.1193 10369.2883 6886.7276 90.5887 -67790.4869 -812.0392 0.0000 0.0000 21940.3467 -27455.4555 310.0501 -49395.8022 -27274.7133 309.8844 -278.4727 -270.0218 310616.8468 6.9777 7.3240 PRESSURE: 47264000 -651.809 -38.4581 516.379 -38.4581 -1210.25 -29.9902 516.379 -29.9902 -530.369 GPRESSURE: 47264000 -663.647 -26.9811 315.931 100.543 -1142.04 -121.491 555.553 -108.119 -573.833 PRESSAVG: 47264000 8.52957 -14.8091 -17.9279 -14.8091 -24.1105 -36.531 -17.9279 -36.531 42.8658 GPRESSAVG: 47264000 6.94546 -14.5572 -18.844 -15.5842 -26.2511 -37.1214 -18.5071 -38.1266 42.5757 TIMING: 47264000 CPU: 53503.3, 0.00846962/step Wall: 53503.3, 0.00846962/step, 6.43691 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47264000 1959.5341 10400.4999 6878.6770 80.9771 -67854.9609 -714.7850 0.0000 0.0000 21770.4994 -27479.5584 307.6499 -49250.0578 -27309.9547 309.4405 -797.4754 -793.1721 311950.2458 9.0950 7.7567 LDB: ============= START OF LOAD BALANCING ============== 53508.1 LDB: ============== END OF LOAD BALANCING =============== 53508.1 LDB: =============== DONE WITH MIGRATION ================ 53508.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53508.4 LDB: Largest compute 952 load 0.041475 is 13.8% of average load 0.299674 LDB: Average compute 0.010230 is 3.4% of average load 0.299674 LDB: TIME 53508.4 LOAD: AVG 0.299674 MAX 0.319353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53508.4 LOAD: AVG 0.299674 MAX 0.319353 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53508.4 LOAD: AVG 0.299674 MAX 0.315883 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53508.4 LDB: =============== DONE WITH MIGRATION ================ 53508.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47264500 -540.119 229.338 -511.079 229.338 38.943 25.7812 -511.079 25.7812 -828.141 GPRESSURE: 47264500 -410.136 249.156 -308.449 100.305 78.7435 160.018 -295.269 49.7377 -867.191 PRESSAVG: 47264500 43.0128 -19.9314 18.1496 -19.9314 -61.4064 49.4833 18.1496 49.4833 -20.885 GPRESSAVG: 47264500 43.4871 -19.6223 18.1876 -19.0901 -62.4027 50.3317 18.5383 49.4706 -21.5528 TIMING: 47264500 CPU: 53507.5, 0.00848578/step Wall: 53507.5, 0.00848577/step, 6.44801 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47264500 1922.5707 10341.8242 6860.2734 87.1526 -67951.2243 -615.1699 0.0000 0.0000 21978.0270 -27376.5463 310.5826 -49354.5733 -27203.9825 309.5415 -443.1056 -399.5279 311182.3559 -13.0929 -13.4895 WRITING COORDINATES TO DCD FILE AT STEP 47265000 WRITING COORDINATES TO RESTART FILE AT STEP 47265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47265000 -1067.35 -23.9706 146.235 -23.9706 -425.723 19.2983 146.235 19.2983 -53.1904 GPRESSURE: 47265000 -873.922 -74.8569 142.055 135.456 -441.078 -23.9187 485.022 -59.2522 -152.374 PRESSAVG: 47265000 -69.9664 -5.11696 47.4677 -5.11696 8.69803 25.4725 47.4677 25.4725 7.34093 GPRESSAVG: 47265000 -71.4064 -5.03746 47.2172 -3.74643 10.3853 26.4448 47.0352 27.2219 8.73004 TIMING: 47265000 CPU: 53511.7, 0.00845064/step Wall: 53511.7, 0.00845064/step, 6.42014 hours remaining, 3852.199219 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: 47265000 1899.5566 10355.3727 6846.1166 80.1601 -67821.3980 -468.3833 0.0000 0.0000 21915.8148 -27192.7605 309.7034 -49108.5754 -27017.2962 309.8693 -515.4201 -489.1247 313313.3659 -17.9758 -17.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47265000 PRESSURE: 47265500 -67.1587 -47.2416 -38.1338 -47.2416 238.445 -50.1174 -38.1338 -50.1174 -751.051 GPRESSURE: 47265500 143.205 -31.6177 -95.7626 63.1058 252.745 -22.9291 114.819 253.799 -937.134 PRESSAVG: 47265500 -32.0396 -16.0327 23.5611 -16.0327 55.6377 -8.65731 23.5611 -8.65731 31.6667 GPRESSAVG: 47265500 -30.824 -15.6581 24.0797 -19.1281 54.4668 -9.15377 22.7189 -7.76802 30.3256 TIMING: 47265500 CPU: 53516, 0.00845008/step Wall: 53516, 0.00845008/step, 6.41854 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47265500 1846.0521 10297.5347 6921.7633 79.8592 -67604.0990 -737.4020 0.0000 0.0000 21826.6115 -27369.6801 308.4429 -49196.2916 -27197.6563 310.3228 -193.2548 -180.3947 310358.4832 18.4216 17.9894 LDB: ============= START OF LOAD BALANCING ============== 53521.6 LDB: ============== END OF LOAD BALANCING =============== 53521.6 LDB: =============== DONE WITH MIGRATION ================ 53521.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53521.9 LDB: Largest compute 952 load 0.041294 is 13.8% of average load 0.298363 LDB: Average compute 0.010215 is 3.4% of average load 0.298363 LDB: TIME 53521.9 LOAD: AVG 0.298363 MAX 0.321621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53521.9 LOAD: AVG 0.298363 MAX 0.321621 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53521.9 LOAD: AVG 0.298363 MAX 0.313867 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53521.9 LDB: =============== DONE WITH MIGRATION ================ 53521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47266000 67.9939 150.852 65.32 150.852 -97.4068 -33.6992 65.32 -33.6992 -460.662 GPRESSURE: 47266000 214.989 218.43 27.3505 -14.9981 -363.219 113.964 -115.061 69.6711 -352.973 PRESSAVG: 47266000 29.7125 15.0531 15.8932 15.0531 6.83363 21.5513 15.8932 21.5513 0.522456 GPRESSAVG: 47266000 29.8891 15.9412 15.517 14.0842 8.06415 22.9629 16.0377 21.3142 0.0440679 TIMING: 47266000 CPU: 53520.2, 0.00850051/step Wall: 53520.2, 0.00850051/step, 6.45567 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47266000 1839.7666 10458.1716 6883.8901 78.8341 -68165.7805 -309.7556 0.0000 0.0000 21758.2048 -27456.6688 307.4762 -49214.8737 -27289.3398 310.0919 -163.3584 -167.0675 310987.3032 12.3562 12.6658 PRESSURE: 47266500 -187.749 -26.8707 -416.865 -26.8707 -13.5754 203.461 -416.865 203.461 695.286 GPRESSURE: 47266500 -131.283 -94.947 -253.441 -133.722 15.788 32.8669 -241.631 -58.3574 625.94 PRESSAVG: 47266500 -50.0718 8.40002 11.1225 8.40002 53.4702 20.9972 11.1225 20.9972 -7.64986 GPRESSAVG: 47266500 -49.9757 6.4341 10.2218 8.68908 52.9217 19.9241 11.8149 21.0762 -7.06865 TIMING: 47266500 CPU: 53524.4, 0.00838184/step Wall: 53524.4, 0.00838184/step, 6.36437 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47266500 1854.0012 10512.0933 6811.4242 71.3355 -67795.5293 -682.6274 0.0000 0.0000 21887.5128 -27341.7897 309.3035 -49229.3026 -27173.5604 309.3545 164.6539 170.1484 309349.3641 -1.4171 -1.3742 PRESSURE: 47267000 -101.538 -291.617 -46.5063 -291.617 -24.6404 167.295 -46.5063 167.295 469.722 GPRESSURE: 47267000 -191.2 -223.865 77.4231 -176.575 -28.6708 166.455 -90.6605 56.9635 593.156 PRESSAVG: 47267000 -22.1179 -23.6912 -32.8609 -23.6912 -29.0087 15.1207 -32.8609 15.1207 20.2258 GPRESSAVG: 47267000 -23.7527 -22.8655 -31.2566 -23.9677 -29.2634 16.298 -34.7245 17.0458 21.9849 TIMING: 47267000 CPU: 53528.6, 0.00845935/step Wall: 53528.6, 0.00845935/step, 6.42206 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47267000 1892.3762 10362.9831 6894.3188 78.5354 -67739.9239 -660.6996 0.0000 0.0000 21863.4734 -27308.9367 308.9638 -49172.4101 -27131.8920 310.1255 114.5146 124.4287 310628.3388 -10.3003 -10.3437 PRESSURE: 47267500 -295.801 -8.92502 -54.1998 -8.92502 -277.554 97.3474 -54.1998 97.3474 549.622 GPRESSURE: 47267500 -293.619 -26.7065 -20.0416 -98.1817 -135.541 -16.3898 129.024 105.839 380.164 PRESSAVG: 47267500 -57.5771 17.8939 -53.6887 17.8939 60.9071 -66.8998 -53.6887 -66.8998 21.5581 GPRESSAVG: 47267500 -56.1655 19.9177 -54.1418 16.6 62.2899 -67.0937 -53.5391 -65.0668 21.4996 TIMING: 47267500 CPU: 53532.8, 0.00839405/step Wall: 53532.8, 0.00839405/step, 6.37132 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47267500 1871.9392 10432.1475 6871.7346 85.6521 -67825.4073 -655.6785 0.0000 0.0000 21800.2562 -27419.3562 308.0704 -49219.6123 -27257.9198 310.0038 -7.9109 -16.3317 311555.0312 8.2960 9.2080 LDB: ============= START OF LOAD BALANCING ============== 53535.1 LDB: ============== END OF LOAD BALANCING =============== 53535.1 LDB: =============== DONE WITH MIGRATION ================ 53535.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53535.4 LDB: Largest compute 754 load 0.045259 is 15.2% of average load 0.297095 LDB: Average compute 0.010232 is 3.4% of average load 0.297095 LDB: TIME 53535.4 LOAD: AVG 0.297095 MAX 0.326746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53535.4 LOAD: AVG 0.297095 MAX 0.326746 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53535.4 LOAD: AVG 0.297095 MAX 0.313007 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53535.4 LDB: =============== DONE WITH MIGRATION ================ 53535.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47268000 -260.225 163.364 -196.617 163.364 2.455 -403.494 -196.617 -403.494 -156.749 GPRESSURE: 47268000 -230.12 80.3406 -46.3839 149.77 105.908 -211.206 -222.019 -420.928 -211.457 PRESSAVG: 47268000 -14.0257 32.1885 -3.52034 32.1885 34.7015 -54.5701 -3.52034 -54.5701 16.9174 GPRESSAVG: 47268000 -12.9436 32.8437 -4.83561 32.0675 34.5377 -53.6054 -3.60639 -57.9883 17.0223 TIMING: 47268000 CPU: 53537.1, 0.00844465/step Wall: 53537.1, 0.00844465/step, 6.40855 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47268000 1888.9066 10521.5254 6859.9670 83.4618 -67685.7996 -781.3426 0.0000 0.0000 21824.4870 -27288.7944 308.4128 -49113.2814 -27119.2778 310.8837 -138.1730 -111.8898 311468.2031 12.5311 12.8721 PRESSURE: 47268500 395.441 98.4594 270.031 98.4594 -227.951 -511.128 270.031 -511.128 173.305 GPRESSURE: 47268500 324.747 -90.4036 4.98487 56.6483 -77.6482 -586.954 181.335 -476.969 142.564 PRESSAVG: 47268500 18.881 -27.661 -70.0093 -27.661 -27.997 -68.8978 -70.0093 -68.8978 16.5702 GPRESSAVG: 47268500 19.4368 -30.449 -69.8375 -29.356 -27.3229 -66.007 -70.4953 -67.657 16.72 TIMING: 47268500 CPU: 53541.2, 0.00833922/step Wall: 53541.2, 0.00833922/step, 6.32739 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47268500 1884.7255 10412.3526 6914.3732 75.3084 -67803.1665 -538.8836 0.0000 0.0000 21885.2156 -27170.0749 309.2710 -49055.2905 -26996.7449 310.9275 113.5982 129.8877 310256.3947 2.4847 2.9446 PRESSURE: 47269000 397.131 38.6473 161.591 38.6473 326.335 -394.531 161.591 -394.531 -142.532 GPRESSURE: 47269000 333.074 22.8661 205.268 -64.3978 333.447 -488.725 136.719 -494.512 -14.0106 PRESSAVG: 47269000 60.5155 -35.4533 -19.3772 -35.4533 24.1221 -50.2954 -19.3772 -50.2954 -12.824 GPRESSAVG: 47269000 61.4199 -34.6996 -21.0655 -34.0824 23.6159 -50.4247 -18.7859 -51.8314 -12.7689 TIMING: 47269000 CPU: 53545.4, 0.00832626/step Wall: 53545.4, 0.00832625/step, 6.31639 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47269000 1855.1969 10490.8377 6840.2334 86.3468 -67697.6195 -599.7480 0.0000 0.0000 22081.7478 -26943.0048 312.0483 -49024.7527 -26778.1194 311.6093 193.6448 217.5035 310371.2113 23.9379 24.0890 LDB: ============= START OF LOAD BALANCING ============== 53548.5 LDB: ============== END OF LOAD BALANCING =============== 53548.5 LDB: =============== DONE WITH MIGRATION ================ 53548.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53548.8 LDB: Largest compute 754 load 0.043336 is 14.6% of average load 0.296962 LDB: Average compute 0.010231 is 3.4% of average load 0.296962 LDB: TIME 53548.8 LOAD: AVG 0.296962 MAX 0.326101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53548.8 LOAD: AVG 0.296962 MAX 0.326101 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53548.8 LOAD: AVG 0.296962 MAX 0.312948 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53548.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53548.8 PRESSURE: 47269500 -95.59 128.643 137.983 128.643 -342.352 -105.766 137.983 -105.766 -233.256 GPRESSURE: 47269500 23.4856 206.756 99.6383 132.056 -370.316 -46.9419 287.343 -215.088 -263.914 PRESSAVG: 47269500 13.6341 24.8085 8.4727 24.8085 -55.2993 15.5454 8.4727 15.5454 -23.1366 GPRESSAVG: 47269500 15.4719 23.3427 10.2783 25.7018 -54.9755 17.0318 9.69263 16.2146 -23.0997 TIMING: 47269500 CPU: 53549.6, 0.00835607/step Wall: 53549.6, 0.00835607/step, 6.33785 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47269500 1892.9761 10374.1207 6855.4320 75.7822 -67578.3116 -613.9489 0.0000 0.0000 21880.4117 -27113.5379 309.2031 -48993.9496 -26948.4229 310.4030 -223.7324 -203.5816 311143.9198 -21.6006 -20.8678 WRITING COORDINATES TO DCD FILE AT STEP 47270000 WRITING COORDINATES TO RESTART FILE AT STEP 47270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47270000 -142.49 119.258 297.474 119.258 -103.725 25.4903 297.474 25.4903 29.7447 GPRESSURE: 47270000 97.108 -182.498 257.91 219.777 -223.42 -126.719 301.567 -104.081 -66.1218 PRESSAVG: 47270000 -35.6549 38.6034 40.0344 38.6034 8.25046 30.269 40.0344 30.269 -17.9299 GPRESSAVG: 47270000 -35.1761 38.0166 38.7754 38.2102 9.87171 30.9183 40.9332 31.0928 -16.8319 TIMING: 47270000 CPU: 53553.7, 0.00834835/step Wall: 53553.7, 0.00834835/step, 6.33083 hours remaining, 3852.199219 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: 47270000 1861.2122 10537.6940 6878.1234 78.5359 -67602.2035 -674.4300 0.0000 0.0000 22100.8898 -26820.1783 312.3188 -48921.0680 -26648.7957 311.7051 -72.1565 -64.1445 310710.1571 -15.1115 -14.0455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47270000 PRESSURE: 47270500 113.17 -14.921 -120.936 -14.921 477.37 -176.519 -120.936 -176.519 -17.343 GPRESSURE: 47270500 325.369 -138.129 -114.014 -61.4324 390.192 -325.477 -82.1502 -535.441 -75.8226 PRESSAVG: 47270500 42.8537 9.75317 -9.80114 9.75317 -15.5751 9.90066 -9.80114 9.90066 3.2615 GPRESSAVG: 47270500 41.4016 11.3593 -9.47664 10.2254 -18.6626 9.29438 -12.5644 8.893 2.63376 TIMING: 47270500 CPU: 53558, 0.00840265/step Wall: 53558, 0.00840265/step, 6.37085 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47270500 1902.6434 10503.9320 6847.3747 71.7537 -67772.9228 -570.8137 0.0000 0.0000 21976.8289 -27041.2038 310.5657 -49018.0327 -26878.8259 312.4066 191.0658 213.2460 310247.2688 10.1800 8.4576 LDB: ============= START OF LOAD BALANCING ============== 53561.9 LDB: ============== END OF LOAD BALANCING =============== 53561.9 LDB: =============== DONE WITH MIGRATION ================ 53561.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53562.2 LDB: Largest compute 952 load 0.044020 is 14.8% of average load 0.297574 LDB: Average compute 0.010224 is 3.4% of average load 0.297574 LDB: TIME 53562.2 LOAD: AVG 0.297574 MAX 0.327667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53562.2 LOAD: AVG 0.297574 MAX 0.327667 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53562.2 LOAD: AVG 0.297574 MAX 0.313822 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53562.2 LDB: =============== DONE WITH MIGRATION ================ 53562.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47271000 -284.569 -53.2681 44.3324 -53.2681 91.367 171.446 44.3324 171.446 -76.8828 GPRESSURE: 47271000 -318.774 -24.7826 100.782 -154.172 83.9923 10.9716 151.604 423.825 -3.22518 PRESSAVG: 47271000 0.466779 2.65915 -4.5008 2.65915 -12.244 -4.5141 -4.5008 -4.5141 -24.7548 GPRESSAVG: 47271000 0.655527 5.25637 -5.25497 2.19612 -10.8956 -3.68996 -3.40877 -2.20394 -24.4248 TIMING: 47271000 CPU: 53562.1, 0.00839377/step Wall: 53562.1, 0.00839377/step, 6.36294 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47271000 1873.7017 10452.5142 6832.4718 85.9199 -67677.2363 -768.1728 0.0000 0.0000 21813.2182 -27387.5833 308.2536 -49200.8015 -27219.0785 310.1507 -90.0282 -79.3355 311208.9302 -12.1774 -11.5550 PRESSURE: 47271500 -127.647 -93.6891 300.665 -93.6891 -68.7375 157.594 300.665 157.594 193.857 GPRESSURE: 47271500 -60.3556 -162.541 368.647 -38.349 -39.8812 190.63 269.034 237.911 198.057 PRESSAVG: 47271500 9.86526 -18.5787 -16.6016 -18.5787 13.2727 29.7312 -16.6016 29.7312 -24.0331 GPRESSAVG: 47271500 10.1641 -19.7475 -16.0216 -17.1425 13.8087 31.863 -17.7242 26.5152 -26.1914 TIMING: 47271500 CPU: 53566.3, 0.0083547/step Wall: 53566.3, 0.0083547/step, 6.33216 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47271500 1879.9121 10397.5141 6777.1922 84.9723 -67685.8833 -606.2329 0.0000 0.0000 21798.9690 -27353.5564 308.0522 -49152.5254 -27184.6575 309.5484 -0.8426 32.6067 310970.4590 -0.2984 -0.7396 PRESSURE: 47272000 -301.104 -124.264 -37.7479 -124.264 -189.546 292.81 -37.7479 292.81 -241.224 GPRESSURE: 47272000 -146.615 -172.995 -69.9433 -66.807 -257.895 460.322 -64.8169 282.526 -303.431 PRESSAVG: 47272000 -42.9891 59.4306 -16.1761 59.4306 119.49 67.7026 -16.1761 67.7026 8.63811 GPRESSAVG: 47272000 -43.7568 58.9119 -15.8795 59.1033 121.325 66.5023 -15.4255 65.7951 8.69244 TIMING: 47272000 CPU: 53570.5, 0.00841383/step Wall: 53570.5, 0.00841382/step, 6.37581 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47272000 1961.1374 10412.6239 6804.9537 78.2121 -67630.7012 -666.8406 0.0000 0.0000 21816.9311 -27223.6836 308.3061 -49040.6147 -27056.3996 309.8564 -243.9579 -235.9803 310937.1306 28.3797 28.7537 LDB: ============= START OF LOAD BALANCING ============== 53575.3 LDB: ============== END OF LOAD BALANCING =============== 53575.3 LDB: =============== DONE WITH MIGRATION ================ 53575.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53575.6 LDB: Largest compute 754 load 0.041796 is 14.0% of average load 0.298541 LDB: Average compute 0.010294 is 3.4% of average load 0.298541 LDB: TIME 53575.6 LOAD: AVG 0.298541 MAX 0.329153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53575.6 LOAD: AVG 0.298541 MAX 0.329153 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53575.6 LOAD: AVG 0.298541 MAX 0.313826 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53575.6 LDB: =============== DONE WITH MIGRATION ================ 53575.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47272500 -15.0102 -244.321 68.618 -244.321 -151.973 -247.016 68.618 -247.016 -533.899 GPRESSURE: 47272500 15.7032 -120.596 -15.4637 -113.208 -240.392 -144.73 148.367 -29.5899 -421.483 PRESSAVG: 47272500 -42.6489 55.2434 5.79294 55.2434 6.28303 11.3717 5.79294 11.3717 -21.3991 GPRESSAVG: 47272500 -43.3407 53.7954 5.50113 54.423 9.14493 14.5139 3.83481 14.3363 -21.4354 TIMING: 47272500 CPU: 53574.7, 0.00843518/step Wall: 53574.7, 0.00843518/step, 6.39082 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47272500 1867.6487 10357.7249 6808.1224 80.0961 -67667.7423 -726.5014 0.0000 0.0000 22072.8348 -27207.8167 311.9224 -49280.6515 -27030.9817 310.1753 -233.6274 -215.3908 309386.1597 -19.2550 -18.5437 PRESSURE: 47273000 36.3184 -216.277 195.637 -216.277 -247.801 65.0889 195.637 65.0889 -150.681 GPRESSURE: 47273000 116.52 -129.299 287.949 -203.783 -266.825 87.029 216.243 84.2314 -160.207 PRESSAVG: 47273000 -20.7238 39.8186 8.64297 39.8186 14.682 33.2714 8.64297 33.2714 -17.7209 GPRESSAVG: 47273000 -20.7846 37.6294 7.75653 38.4298 14.6477 31.4546 10.6714 33.1503 -18.7661 TIMING: 47273000 CPU: 53578.9, 0.00835332/step Wall: 53578.9, 0.00835332/step, 6.32764 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47273000 1845.3911 10355.5173 6850.4227 96.5974 -67591.1572 -705.2041 0.0000 0.0000 21888.2954 -27260.1374 309.3146 -49148.4328 -27095.3640 310.3513 -120.7210 -103.5038 310650.8063 -7.9209 -8.3010 PRESSURE: 47273500 -388.607 223.514 333.223 223.514 694.288 134.19 333.223 134.19 213.003 GPRESSURE: 47273500 -266.995 340.537 370.773 243.58 472.162 164.934 229.376 162.107 322.638 PRESSAVG: 47273500 -14.3209 17.6004 38.2324 17.6004 -14.1973 3.77069 38.2324 3.77069 -7.00699 GPRESSAVG: 47273500 -13.3823 19.621 38.4958 15.8795 -13.7796 4.02553 38.1294 7.28145 -7.48703 TIMING: 47273500 CPU: 53583.1, 0.00836324/step Wall: 53583.1, 0.00836324/step, 6.33399 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47273500 1905.3267 10317.2184 6816.3700 95.6470 -67865.8793 -451.5304 0.0000 0.0000 22026.8346 -27156.0129 311.2723 -49182.8474 -26989.9061 310.2704 172.8947 175.9349 311163.9530 -11.8417 -11.5496 LDB: ============= START OF LOAD BALANCING ============== 53588.7 LDB: ============== END OF LOAD BALANCING =============== 53588.7 LDB: =============== DONE WITH MIGRATION ================ 53588.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53589 LDB: Largest compute 754 load 0.044915 is 15.1% of average load 0.297128 LDB: Average compute 0.010218 is 3.4% of average load 0.297128 LDB: TIME 53589 LOAD: AVG 0.297128 MAX 0.319058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53589 LOAD: AVG 0.297128 MAX 0.319058 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53589 LOAD: AVG 0.297128 MAX 0.311899 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53589 LDB: =============== DONE WITH MIGRATION ================ 53589 Info: useSync: 1 useProxySync: 0 PRESSURE: 47274000 207.1 288.734 -189.367 288.734 -156.331 -208.482 -189.367 -208.482 -8.43836 GPRESSURE: 47274000 85.6164 42.1505 -78.4956 447.738 -177.682 -244.785 -292.421 -107.14 178.385 PRESSAVG: 47274000 -15.4408 9.81071 63.3407 9.81071 -9.56879 -9.05393 63.3407 -9.05393 28.087 GPRESSAVG: 47274000 -15.8447 8.06391 63.3808 10.848 -10.8459 -6.35471 63.2691 -9.0012 30.6487 TIMING: 47274000 CPU: 53587.3, 0.00837738/step Wall: 53587.3, 0.00837738/step, 6.34354 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47274000 1852.2691 10322.5772 6841.1726 72.7823 -67953.5748 -464.2010 0.0000 0.0000 21969.7738 -27359.2008 310.4660 -49328.9746 -27186.6780 310.6432 14.1103 28.7732 312061.8488 1.0258 1.3193 PRESSURE: 47274500 -142.353 -11.0357 51.633 -11.0357 165.014 317.61 51.633 317.61 -21.5719 GPRESSURE: 47274500 -46.1681 64.9572 -46.5058 -83.3961 43.466 187.813 69.7368 317.622 29.9296 PRESSAVG: 47274500 49.6467 0.708458 23.215 0.708458 -12.8867 -9.02903 23.215 -9.02903 23.8385 GPRESSAVG: 47274500 50.7721 -0.190602 21.2879 1.96093 -13.5331 -9.74366 24.0724 -7.3266 22.1627 TIMING: 47274500 CPU: 53591.5, 0.00836212/step Wall: 53591.5, 0.00836212/step, 6.33082 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47274500 1861.8161 10336.3185 6781.1412 86.5365 -67809.2388 -599.8955 0.0000 0.0000 21907.7416 -27435.5806 309.5894 -49343.3221 -27266.2715 309.4725 0.3632 9.0758 310802.1472 20.1995 19.8006 PRESSURE: 47275000 173.298 155.8 349.346 155.8 -12.9942 203.617 349.346 203.617 -280.266 GPRESSURE: 47275000 132.856 140.202 373.976 254.613 26.1616 153.722 250.411 177.041 -166.975 PRESSAVG: 47275000 31.5989 25.9778 -34.831 25.9778 -40.0476 5.05239 -34.831 5.05239 7.2028 GPRESSAVG: 47275000 32.6239 24.1391 -35.7532 25.9329 -39.3323 5.21358 -36.3064 5.00713 7.64857 TIMING: 47275000 CPU: 53595.7, 0.00842541/step Wall: 53595.7, 0.00842541/step, 6.37757 hours remaining, 3852.199219 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: 47275000 1842.8132 10393.8145 6810.0709 88.1442 -67438.2022 -780.4457 0.0000 0.0000 21773.8562 -27309.9490 307.6974 -49083.8052 -27141.3738 309.2825 -39.9873 -2.6526 310588.6431 -0.4153 0.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47275000 WRITING COORDINATES TO DCD FILE AT STEP 47275000 WRITING COORDINATES TO RESTART FILE AT STEP 47275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47275500 81.9743 372.506 120.529 372.506 194.092 21.9146 120.529 21.9146 -229.171 GPRESSURE: 47275500 242.666 184.166 190.289 44.5812 125.959 -177.425 184.738 183.426 -198.869 PRESSAVG: 47275500 62.2465 14.958 15.8907 14.958 14.1079 -12.987 15.8907 -12.987 -33.0023 GPRESSAVG: 47275500 61.5748 15.9472 15.2749 13.2536 14.1647 -12.0725 17.1025 -11.7895 -35.749 TIMING: 47275500 CPU: 53599.9, 0.00839157/step Wall: 53599.9, 0.00839157/step, 6.35079 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47275500 1906.5747 10440.7895 6832.6379 85.2613 -67941.2893 -390.1346 0.0000 0.0000 22100.2850 -26965.8756 312.3103 -49066.1606 -26777.9887 310.3495 15.6315 56.5851 309553.8450 14.4507 13.3302 LDB: ============= START OF LOAD BALANCING ============== 53602.1 LDB: ============== END OF LOAD BALANCING =============== 53602.1 LDB: =============== DONE WITH MIGRATION ================ 53602.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53602.5 LDB: Largest compute 754 load 0.043253 is 14.6% of average load 0.296888 LDB: Average compute 0.010229 is 3.4% of average load 0.296888 LDB: TIME 53602.5 LOAD: AVG 0.296888 MAX 0.330434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53602.5 LOAD: AVG 0.296888 MAX 0.330434 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53602.5 LOAD: AVG 0.296888 MAX 0.312572 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53602.5 LDB: =============== DONE WITH MIGRATION ================ 53602.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47276000 55.4443 291.521 -88.8177 291.521 337.724 44.9366 -88.8177 44.9366 -650.582 GPRESSURE: 47276000 84.0513 257.798 61.343 363.461 193.151 28.5394 35.5809 192.868 -458.198 PRESSAVG: 47276000 -44.9456 94.158 22.8199 94.158 41.0086 10.2461 22.8199 10.2461 -12.3586 GPRESSAVG: 47276000 -45.1388 92.7752 21.25 94.9571 41.855 9.8394 23.2514 10.9701 -11.4505 TIMING: 47276000 CPU: 53604.1, 0.00842083/step Wall: 53604.1, 0.00842083/step, 6.37176 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47276000 1878.6549 10418.3510 6799.2776 76.6581 -67693.4477 -490.9498 0.0000 0.0000 22083.3049 -26928.1511 312.0703 -49011.4559 -26750.4049 312.1335 -85.8046 -60.3319 312549.6850 -5.4319 -4.9114 PRESSURE: 47276500 -312.17 256.965 -100.457 256.965 395.099 257.833 -100.457 257.833 156.142 GPRESSURE: 47276500 -99.9814 103.853 86.5722 35.0489 222.808 192.678 -170.986 26.347 146.391 PRESSAVG: 47276500 10.487 104.022 -13.906 104.022 -35.6422 72.0403 -13.906 72.0403 -26.3979 GPRESSAVG: 47276500 10.4601 104.352 -14.8385 103.934 -35.9009 72.805 -13.3382 72.3216 -27.9867 TIMING: 47276500 CPU: 53608.3, 0.00836759/step Wall: 53608.3, 0.00836759/step, 6.33031 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47276500 1891.4181 10406.8641 6805.6163 83.6514 -67437.7695 -802.1278 0.0000 0.0000 22090.0708 -26962.2765 312.1659 -49052.3473 -26788.4895 310.8581 79.6908 89.7393 311676.3278 -17.1844 -17.8092 PRESSURE: 47277000 48.7037 43.6177 407.702 43.6177 337.082 -112.659 407.702 -112.659 -278.202 GPRESSURE: 47277000 48.9428 -101.556 353.902 133.156 372.112 -54.7457 653.147 -131.459 -270.896 PRESSAVG: 47277000 -33.0534 71.899 65.3293 71.899 8.64019 -14.3549 65.3293 -14.3549 -18.0847 GPRESSAVG: 47277000 -31.1384 69.9788 65.7941 73.0844 8.59809 -13.5274 65.2581 -15.5546 -17.6574 TIMING: 47277000 CPU: 53612.5, 0.00840041/step Wall: 53612.5, 0.00840041/step, 6.35398 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47277000 1891.2493 10393.0149 6775.6690 91.7752 -67655.5428 -616.6354 0.0000 0.0000 22017.0095 -27103.4603 311.1335 -49120.4698 -26927.9373 310.7038 35.8613 50.0530 311255.4253 -14.1660 -13.3993 LDB: ============= START OF LOAD BALANCING ============== 53615.5 LDB: ============== END OF LOAD BALANCING =============== 53615.5 LDB: =============== DONE WITH MIGRATION ================ 53615.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53615.9 LDB: Largest compute 952 load 0.042905 is 14.5% of average load 0.296143 LDB: Average compute 0.010189 is 3.4% of average load 0.296143 LDB: TIME 53615.9 LOAD: AVG 0.296143 MAX 0.321821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53615.9 LOAD: AVG 0.296143 MAX 0.321821 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53615.9 LOAD: AVG 0.296143 MAX 0.312377 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53615.9 LDB: =============== DONE WITH MIGRATION ================ 53615.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47277500 -223.812 -10.507 380.058 -10.507 -96.3438 47.5582 380.058 47.5582 -44.6864 GPRESSURE: 47277500 -207.404 -18.5447 366.83 96.1897 -153.307 57.8281 334.048 139.05 -25.0277 PRESSAVG: 47277500 -17.2682 64.2098 13.6922 64.2098 22.1836 4.5072 13.6922 4.5072 -42.9078 GPRESSAVG: 47277500 -18.2921 63.8006 13.195 64.3054 20.343 4.16191 14.6598 4.58059 -40.6064 TIMING: 47277500 CPU: 53616.7, 0.00838022/step Wall: 53616.7, 0.00838022/step, 6.33754 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47277500 1838.2481 10333.0505 6823.4706 83.8073 -67538.5878 -805.8289 0.0000 0.0000 21969.9275 -27295.9128 310.4681 -49265.8402 -27120.9485 310.3013 -121.6142 -128.5798 311251.9779 -12.6641 -12.8518 PRESSURE: 47278000 505.027 6.40609 369.575 6.40609 78.2558 59.3932 369.575 59.3932 203.687 GPRESSURE: 47278000 493.988 -149.168 404.919 -154.716 276.317 -88.8429 217.105 197.868 111.432 PRESSAVG: 47278000 -36.9975 37.2275 46.9015 37.2275 -24.4839 -22.2017 46.9015 -22.2017 18.1746 GPRESSAVG: 47278000 -37.7895 35.1349 48.0374 38.0054 -24.9237 -22.5643 47.1081 -20.9004 16.8909 TIMING: 47278000 CPU: 53620.8, 0.00835697/step Wall: 53620.8, 0.00835697/step, 6.3188 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47278000 1827.3964 10279.2034 6807.5261 77.3946 -67714.4921 -562.4170 0.0000 0.0000 22102.1848 -27183.2038 312.3371 -49285.3886 -27001.7441 310.4329 262.3232 293.9126 311158.5017 -14.4356 -15.2741 PRESSURE: 47278500 -530.703 -21.4072 -488.122 -21.4072 375.417 205.637 -488.122 205.637 -15.7811 GPRESSURE: 47278500 -511.067 -57.0323 -366.211 -12.0174 434.822 155.037 -416.051 182.814 15.4938 PRESSAVG: 47278500 36.1932 18.2901 10.7574 18.2901 15.4437 -56.8026 10.7574 -56.8026 -23.9999 GPRESSAVG: 47278500 36.2925 20.5053 12.1804 20.8917 14.3278 -54.8661 8.93097 -57.2185 -25.9799 TIMING: 47278500 CPU: 53625.1, 0.00841113/step Wall: 53625.1, 0.00841113/step, 6.35858 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47278500 1871.3849 10352.2336 6789.6371 80.1708 -67696.5568 -747.3350 0.0000 0.0000 22172.7222 -27177.7432 313.3339 -49350.4654 -27006.2480 311.2846 -57.0222 -20.2504 311880.5419 9.2124 8.2135 LDB: ============= START OF LOAD BALANCING ============== 53629 LDB: ============== END OF LOAD BALANCING =============== 53629 LDB: =============== DONE WITH MIGRATION ================ 53629 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53629.3 LDB: Largest compute 754 load 0.043833 is 14.7% of average load 0.297571 LDB: Average compute 0.010224 is 3.4% of average load 0.297571 LDB: TIME 53629.3 LOAD: AVG 0.297571 MAX 0.323003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53629.3 LOAD: AVG 0.297571 MAX 0.323003 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53629.3 LOAD: AVG 0.297571 MAX 0.313837 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53629.3 LDB: =============== DONE WITH MIGRATION ================ 53629.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47279000 179.124 -77.5799 100.182 -77.5799 -495.596 -421.33 100.182 -421.33 -131.781 GPRESSURE: 47279000 179.599 -103.271 107.049 -137.355 -417.466 -557.537 151.978 -247.076 -122.899 PRESSAVG: 47279000 32.0792 14.6828 13.2066 14.6828 -37.9495 -66.3489 13.2066 -66.3489 25.3901 GPRESSAVG: 47279000 32.1053 15.655 12.8229 15.966 -38.9902 -66.4206 15.573 -67.2311 24.3261 TIMING: 47279000 CPU: 53629.3, 0.00843544/step Wall: 53629.3, 0.00843544/step, 6.37579 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47279000 1923.0177 10440.7976 6792.5636 79.5623 -67643.4199 -592.9091 0.0000 0.0000 22044.4323 -26955.9555 311.5210 -49000.3878 -26791.5669 310.3147 -149.4175 -120.2552 312166.4099 6.5066 5.8137 PRESSURE: 47279500 -296.131 146.915 390.588 146.915 124.569 -63.4105 390.588 -63.4105 35.0251 GPRESSURE: 47279500 -110.099 55.1259 352.355 142.147 117.171 -85.7758 213.496 83.6252 21.3881 PRESSAVG: 47279500 46.2818 44.9669 69.2643 44.9669 -41.7255 -50.6543 69.2643 -50.6543 1.62751 GPRESSAVG: 47279500 44.7495 44.447 69.4981 45.3037 -41.2147 -49.572 68.356 -50.5836 2.49354 TIMING: 47279500 CPU: 53633.5, 0.0083624/step Wall: 53633.5, 0.0083624/step, 6.31942 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47279500 1900.2772 10360.7050 6769.9647 78.2694 -67685.6853 -533.2763 0.0000 0.0000 22092.9320 -27016.8133 312.2064 -49109.7453 -26849.7766 311.3024 -45.5121 9.4869 312243.6092 2.0613 2.0095 WRITING COORDINATES TO DCD FILE AT STEP 47280000 WRITING COORDINATES TO RESTART FILE AT STEP 47280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47280000 -184.938 202.54 -62.4036 202.54 -315.508 -161.316 -62.4036 -161.316 -43.9411 GPRESSURE: 47280000 -159.293 487.931 9.52027 100.453 -391.843 -82.7084 -147.824 -253.201 54.2787 PRESSAVG: 47280000 -19.2916 20.7846 64.6048 20.7846 16.6181 24.3872 64.6048 24.3872 8.06219 GPRESSAVG: 47280000 -18.2501 21.7588 65.3112 18.9918 15.4314 22.8693 63.5516 26.4842 7.11821 TIMING: 47280000 CPU: 53637.7, 0.008421/step Wall: 53637.7, 0.008421/step, 6.36253 hours remaining, 3852.199219 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: 47280000 1834.8424 10570.6064 6836.9095 80.4909 -67643.3736 -739.2919 0.0000 0.0000 21955.9627 -27103.8536 310.2708 -49059.8162 -26933.5817 310.3357 -181.4624 -165.6193 311154.9056 1.7962 1.4332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47280000 LDB: ============= START OF LOAD BALANCING ============== 53642.4 LDB: ============== END OF LOAD BALANCING =============== 53642.4 LDB: =============== DONE WITH MIGRATION ================ 53642.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53642.8 LDB: Largest compute 952 load 0.042862 is 14.4% of average load 0.296704 LDB: Average compute 0.010200 is 3.4% of average load 0.296704 LDB: TIME 53642.8 LOAD: AVG 0.296704 MAX 0.314368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53642.8 LOAD: AVG 0.296704 MAX 0.314368 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53642.8 LOAD: AVG 0.296704 MAX 0.312706 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53642.8 LDB: =============== DONE WITH MIGRATION ================ 53642.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47280500 -173.524 -335.867 162.858 -335.867 -257.811 151.773 162.858 151.773 -175.691 GPRESSURE: 47280500 -162.843 -438.604 -72.12 -195.099 -151.998 202.765 82.5223 -107.259 -224.563 PRESSAVG: 47280500 3.14564 16.2201 -10.5232 16.2201 26.722 2.56533 -10.5232 2.56533 -8.5388 GPRESSAVG: 47280500 3.3096 17.0085 -10.3816 17.6188 27.3788 4.27047 -8.60708 6.13929 -6.85366 TIMING: 47280500 CPU: 53641.9, 0.00846486/step Wall: 53641.9, 0.00846486/step, 6.3945 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47280500 1885.6474 10398.5538 6819.7875 78.4555 -67922.8717 -580.7562 0.0000 0.0000 21906.0048 -27415.1790 309.5648 -49321.1837 -27238.1972 309.5731 -202.3423 -179.8013 311481.2058 7.1096 7.9449 PRESSURE: 47281000 -43.3339 -391.064 -19.1968 -391.064 118.58 243.449 -19.1968 243.449 -238.847 GPRESSURE: 47281000 -59.2866 -327.197 -14.5315 -243.923 -0.015743 153.813 -112.12 157.689 -95.12 PRESSAVG: 47281000 -49.9487 -2.37694 -46.267 -2.37694 52.2117 64.8782 -46.267 64.8782 -28.8693 GPRESSAVG: 47281000 -50.5278 -4.82363 -47.2446 -3.61402 51.0995 65.3845 -45.7473 66.1514 -29.1103 TIMING: 47281000 CPU: 53646.2, 0.00851431/step Wall: 53646.2, 0.00851431/step, 6.43067 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47281000 1857.9420 10290.6534 6833.1590 73.6152 -67896.8470 -449.3416 0.0000 0.0000 22075.8975 -27214.9214 311.9657 -49290.8189 -27033.3534 310.4021 -54.5335 -51.4741 311936.2822 -8.8687 -9.5129 PRESSURE: 47281500 109.914 376.098 223.817 376.098 74.7544 -389.715 223.817 -389.715 -832.027 GPRESSURE: 47281500 267.592 210.863 96.0356 395.691 7.03455 -344.196 273.944 -501.658 -878.35 PRESSAVG: 47281500 -38.0963 -52.6776 -3.66056 -52.6776 67.3051 -60.8949 -3.66056 -60.8949 23.4567 GPRESSAVG: 47281500 -37.2449 -52.5474 -1.23644 -53.7771 67.1601 -59.7833 -4.83515 -60.9096 23.8906 TIMING: 47281500 CPU: 53650.4, 0.00856859/step Wall: 53650.4, 0.00856859/step, 6.47048 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47281500 1798.8304 10339.8692 6821.5572 78.0342 -67802.3116 -729.3401 0.0000 0.0000 21910.5831 -27582.7776 309.6295 -49493.3607 -27408.9531 310.2728 -215.7862 -201.2412 311210.1501 17.5552 17.9353 LDB: ============= START OF LOAD BALANCING ============== 53656.1 LDB: ============== END OF LOAD BALANCING =============== 53656.1 LDB: =============== DONE WITH MIGRATION ================ 53656.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53656.4 LDB: Largest compute 754 load 0.045092 is 15.1% of average load 0.298983 LDB: Average compute 0.010249 is 3.4% of average load 0.298983 LDB: TIME 53656.4 LOAD: AVG 0.298983 MAX 0.32532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53656.4 LOAD: AVG 0.298983 MAX 0.32532 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53656.4 LOAD: AVG 0.298983 MAX 0.315216 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53656.4 LDB: =============== DONE WITH MIGRATION ================ 53656.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47282000 125.317 -81.9291 136.549 -81.9291 -310.936 229.605 136.549 229.605 -38.7547 GPRESSURE: 47282000 50.0373 -89.5595 180.56 -29.3128 -330.407 226.347 36.7845 210.604 80.0971 PRESSAVG: 47282000 -18.6075 -43.5148 26.0348 -43.5148 19.9939 -55.9959 26.0348 -55.9959 -9.80549 GPRESSAVG: 47282000 -21.0232 -43.5819 27.3023 -43.4357 21.2975 -55.486 26.5652 -56.1109 -7.6416 TIMING: 47282000 CPU: 53654.7, 0.0085029/step Wall: 53654.7, 0.0085029/step, 6.41969 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47282000 1845.5108 10421.0931 6843.0556 91.4443 -67450.2945 -803.6472 0.0000 0.0000 21817.7134 -27235.1245 308.3171 -49052.8379 -27073.5404 309.5246 -74.7912 -66.7576 311614.6740 -2.8064 -2.4558 PRESSURE: 47282500 -153.818 -246.027 30.7155 -246.027 -426.575 -151.162 30.7155 -151.162 272.521 GPRESSURE: 47282500 -162.762 -98.6736 -223.466 -102.867 -376.424 -132.025 271.703 -151.707 279.375 PRESSAVG: 47282500 -54.6184 -0.632039 17.1771 -0.632039 36.3234 -3.26944 17.1771 -3.26944 -15.5767 GPRESSAVG: 47282500 -56.2189 0.119198 18.3101 -0.24005 35.426 -2.7007 17.3522 -3.40395 -14.5511 TIMING: 47282500 CPU: 53658.9, 0.00847966/step Wall: 53658.9, 0.00847966/step, 6.40096 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47282500 1873.3915 10320.3743 6788.5722 88.4521 -67625.3719 -607.6159 0.0000 0.0000 21988.8595 -27173.3382 310.7357 -49162.1977 -27004.0832 310.8503 -102.6241 -86.6038 310407.7214 -11.2905 -11.7813 PRESSURE: 47283000 -207.681 -150.973 -200.246 -150.973 -627.64 -135.363 -200.246 -135.363 447.972 GPRESSURE: 47283000 -94.5116 -118.751 -247.918 -86.8581 -602.106 -96.2122 -306.7 -243.849 427.745 PRESSAVG: 47283000 -16.0831 48.0615 -14.6429 48.0615 25.6899 -37.5804 -14.6429 -37.5804 -9.88419 GPRESSAVG: 47283000 -13.5395 47.0182 -13.9679 47.862 23.8698 -37.3297 -13.8766 -36.6617 -9.74847 TIMING: 47283000 CPU: 53663.2, 0.00850789/step Wall: 53663.2, 0.00850789/step, 6.4211 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47283000 1844.9128 10291.9527 6815.0933 90.2584 -67717.0367 -659.9428 0.0000 0.0000 22042.1417 -27292.6206 311.4886 -49334.7623 -27124.2717 310.1373 -129.1161 -89.6242 310714.9620 -0.0924 0.1940 PRESSURE: 47283500 -329.2 -212.511 -142.695 -212.511 -75.9474 -35.2827 -142.695 -35.2827 -105.987 GPRESSURE: 47283500 -210.088 -345.494 63.1068 -100.085 -9.70582 -45.6641 -86.3193 116.331 -161.98 PRESSAVG: 47283500 -5.38321 99.8151 40.1527 99.8151 -62.3561 -21.9831 40.1527 -21.9831 -10.739 GPRESSAVG: 47283500 -3.92939 100.325 40.9617 100.544 -61.0649 -21.0585 39.6494 -22.4127 -10.5687 TIMING: 47283500 CPU: 53667.4, 0.00848274/step Wall: 53667.4, 0.00848274/step, 6.40094 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47283500 1896.8988 10393.0322 6878.2014 83.6996 -67744.9647 -806.7716 0.0000 0.0000 21981.5803 -27318.3240 310.6328 -49299.9043 -27146.5497 310.9640 -170.3783 -127.2582 311491.5913 -26.1594 -25.1877 LDB: ============= START OF LOAD BALANCING ============== 53669.7 LDB: ============== END OF LOAD BALANCING =============== 53669.7 LDB: =============== DONE WITH MIGRATION ================ 53669.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53670 LDB: Largest compute 754 load 0.045555 is 15.2% of average load 0.298960 LDB: Average compute 0.010224 is 3.4% of average load 0.298960 LDB: TIME 53670 LOAD: AVG 0.29896 MAX 0.328342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53670 LOAD: AVG 0.29896 MAX 0.328342 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53670 LOAD: AVG 0.29896 MAX 0.31486 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53670 LDB: =============== DONE WITH MIGRATION ================ 53670 Info: useSync: 1 useProxySync: 0 PRESSURE: 47284000 -523.252 -42.9655 -259.567 -42.9655 166.912 132.067 -259.567 132.067 -165.106 GPRESSURE: 47284000 -513.301 29.9224 -162.771 78.5288 251.658 251.875 -476.226 103.184 -190.411 PRESSAVG: 47284000 -51.2226 -0.0871354 -4.70203 -0.0871354 60.0256 31.6346 -4.70203 31.6346 -12.3163 GPRESSAVG: 47284000 -51.4701 -0.718792 -5.1843 0.773324 59.5081 31.2483 -6.75477 30.0425 -13.6073 TIMING: 47284000 CPU: 53671.7, 0.00848937/step Wall: 53671.7, 0.00848937/step, 6.40476 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47284000 1874.8198 10397.5865 6829.4091 94.0823 -67614.0518 -782.0989 0.0000 0.0000 21833.0639 -27367.1891 308.5341 -49200.2530 -27199.9846 309.6650 -173.8156 -150.6844 311063.1433 -1.1711 -1.8564 PRESSURE: 47284500 456.12 353.485 -96.2376 353.485 111.408 -10.8543 -96.2376 -10.8543 613.436 GPRESSURE: 47284500 557.532 160.742 -140.524 280.945 189.258 185.424 -69.8852 24.1218 558.463 PRESSAVG: 47284500 -32.2962 43.3264 49.0998 43.3264 6.08215 -4.75329 49.0998 -4.75329 32.0071 GPRESSAVG: 47284500 -32.5865 44.8962 47.6593 42.5894 8.79907 -4.74415 49.6306 -4.79249 32.8844 TIMING: 47284500 CPU: 53675.9, 0.00849634/step Wall: 53675.9, 0.00849634/step, 6.40884 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47284500 1889.3448 10222.2734 6857.7022 75.1777 -67631.4048 -633.6628 0.0000 0.0000 21991.3290 -27229.2404 310.7706 -49220.5694 -27050.9481 309.7603 393.6546 435.0843 311061.5824 1.9310 3.0323 WRITING COORDINATES TO DCD FILE AT STEP 47285000 WRITING COORDINATES TO RESTART FILE AT STEP 47285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47285000 176.976 -97.8703 -3.01651 -97.8703 -246.713 -171.264 -3.01651 -171.264 -35.8027 GPRESSURE: 47285000 83.336 -152.599 92.6306 -47.0079 1.42527 -55.839 -106.82 -163.253 -181.638 PRESSAVG: 47285000 -71.1238 52.5847 52.7887 52.5847 19.0891 -0.246466 52.7887 -0.246466 -20.427 GPRESSAVG: 47285000 -69.9295 53.0404 52.9811 52.1878 17.8434 0.374215 55.5626 -0.0558122 -22.0978 TIMING: 47285000 CPU: 53680.2, 0.00855366/step Wall: 53680.2, 0.00855366/step, 6.45089 hours remaining, 3852.199219 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: 47285000 1874.2907 10368.8345 6830.6993 82.4098 -68014.7643 -519.6514 0.0000 0.0000 21835.7355 -27542.4460 308.5718 -49378.1815 -27367.8507 309.2233 -35.1798 -32.2922 311556.0143 -24.1539 -24.7280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47285000 LDB: ============= START OF LOAD BALANCING ============== 53683.3 LDB: ============== END OF LOAD BALANCING =============== 53683.3 LDB: =============== DONE WITH MIGRATION ================ 53683.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53683.6 LDB: Largest compute 3187 load 0.040264 is 13.5% of average load 0.297746 LDB: Average compute 0.010219 is 3.4% of average load 0.297746 LDB: TIME 53683.6 LOAD: AVG 0.297746 MAX 0.324357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53683.6 LOAD: AVG 0.297746 MAX 0.324357 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53683.6 LOAD: AVG 0.297746 MAX 0.313892 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53683.6 LDB: =============== DONE WITH MIGRATION ================ 53683.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47285500 -311.328 -256.067 -210.331 -256.067 -284.611 307.656 -210.331 307.656 35.924 GPRESSURE: 47285500 -274.953 -129.162 -264.08 -304.202 -351.585 271.86 -219.568 372.019 80.6189 PRESSAVG: 47285500 62.2757 5.63931 -2.32084 5.63931 -82.752 29.9513 -2.32084 29.9513 -13.5538 GPRESSAVG: 47285500 62.9466 6.09988 -2.51753 3.36993 -83.3023 30.0601 -0.672573 28.8318 -13.9204 TIMING: 47285500 CPU: 53684.4, 0.00849898/step Wall: 53684.4, 0.00849898/step, 6.40846 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47285500 1918.4371 10384.0975 6868.0890 75.5673 -67863.9357 -582.7089 0.0000 0.0000 21674.6077 -27525.8461 306.2948 -49200.4538 -27346.8973 308.3985 -186.6716 -181.9732 311513.7801 -11.3434 -11.4254 PRESSURE: 47286000 144.546 -118.075 -216.844 -118.075 -427.591 -304.315 -216.844 -304.315 -57.3472 GPRESSURE: 47286000 144.084 -104.893 -63.5925 -105.858 -233.346 -348.175 -307.663 -71.2447 -237.417 PRESSAVG: 47286000 40.2751 15.3206 29.9107 15.3206 4.30442 -61.8896 29.9107 -61.8896 -18.9103 GPRESSAVG: 47286000 41.7212 16.8554 31.3838 14.0429 6.13455 -61.7996 30.349 -60.0214 -17.6387 TIMING: 47286000 CPU: 53688.7, 0.00846548/step Wall: 53688.7, 0.00846548/step, 6.38203 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47286000 1852.3848 10364.1445 6847.9514 93.3930 -67770.2293 -689.5605 0.0000 0.0000 21998.3977 -27303.5183 310.8705 -49301.9160 -27118.8272 309.1513 -113.4641 -108.8931 311389.0797 8.5564 10.0723 PRESSURE: 47286500 -227.639 49.0739 -255.332 49.0739 -74.5082 -107.955 -255.332 -107.955 75.0385 GPRESSURE: 47286500 -376.477 -164.141 -119.796 11.302 -83.8578 -20.3637 -302.263 -56.8396 179.785 PRESSAVG: 47286500 32.6713 -14.0393 -49.6675 -14.0393 -43.5876 -23.5873 -49.6675 -23.5873 3.42719 GPRESSAVG: 47286500 32.8255 -13.5344 -47.713 -13.9825 -43.9126 -23.7612 -50.2536 -24.1692 3.60612 TIMING: 47286500 CPU: 53692.9, 0.00846881/step Wall: 53692.9, 0.00846881/step, 6.38336 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47286500 1859.4033 10306.1765 6838.6183 88.0064 -67883.9696 -656.0920 0.0000 0.0000 21861.7635 -27586.0937 308.9396 -49447.8572 -27418.6334 309.4967 -75.7030 -93.5164 311588.6651 -2.4964 -2.4937 LDB: ============= START OF LOAD BALANCING ============== 53696.8 LDB: ============== END OF LOAD BALANCING =============== 53696.8 LDB: =============== DONE WITH MIGRATION ================ 53696.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53697.2 LDB: Largest compute 754 load 0.043052 is 14.4% of average load 0.298035 LDB: Average compute 0.010225 is 3.4% of average load 0.298035 LDB: TIME 53697.2 LOAD: AVG 0.298035 MAX 0.322108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53697.2 LOAD: AVG 0.298035 MAX 0.322108 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53697.2 LOAD: AVG 0.298035 MAX 0.314247 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53697.2 LDB: =============== DONE WITH MIGRATION ================ 53697.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47287000 -801.558 -97.8307 -200.159 -97.8307 -481.767 -79.3337 -200.159 -79.3337 -542.826 GPRESSURE: 47287000 -883.091 -37.9556 -184.293 -188.164 -403.48 121.553 -110.638 -16.4916 -529.393 PRESSAVG: 47287000 26.2312 -20.4445 -1.66129 -20.4445 5.09764 -43.8699 -1.66129 -43.8699 -6.35707 GPRESSAVG: 47287000 26.0672 -20.5685 -3.72945 -20.5342 4.27749 -44.7766 -2.21637 -42.5785 -6.06154 TIMING: 47287000 CPU: 53697.1, 0.00846463/step Wall: 53697.1, 0.00846463/step, 6.37904 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47287000 1822.7585 10245.5537 6805.1727 92.5337 -67722.9501 -739.4409 0.0000 0.0000 21803.2153 -27693.1569 308.1122 -49496.3722 -27519.6536 308.7696 -608.7165 -605.3216 311755.1446 8.3239 8.0944 PRESSURE: 47287500 397.756 -217.79 146.123 -217.79 -69.7703 -75.3891 146.123 -75.3891 446.244 GPRESSURE: 47287500 421.041 -118.482 430.423 39.3963 -37.1643 -22.9111 6.86434 -184.276 442.88 PRESSAVG: 47287500 -32.7874 -28.7856 -36.6365 -28.7856 60.6823 3.5379 -36.6365 3.5379 -18.4351 GPRESSAVG: 47287500 -31.8936 -29.3433 -39.032 -27.0788 61.34 4.1847 -36.3948 3.09952 -17.2819 TIMING: 47287500 CPU: 53701.4, 0.00846956/step Wall: 53701.4, 0.00846956/step, 6.38158 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47287500 1843.7058 10379.4685 6910.3649 85.1542 -67914.0027 -621.5135 0.0000 0.0000 21978.2987 -27338.5241 310.5864 -49316.8228 -27166.4215 309.1877 258.0766 275.5856 310436.7451 3.1533 4.0548 PRESSURE: 47288000 -387.961 104.463 103.764 104.463 -353.116 215.925 103.764 215.925 -126.845 GPRESSURE: 47288000 -310.8 50.7095 216.098 258.854 -394.943 170.861 -180.343 166.912 -141.535 PRESSAVG: 47288000 -80.3452 59.364 23.1792 59.364 79.416 -17.7628 23.1792 -17.7628 29.9316 GPRESSAVG: 47288000 -79.6648 60.6717 23.2061 58.6313 79.0509 -16.6299 22.3635 -18.7551 29.228 TIMING: 47288000 CPU: 53705.6, 0.00846958/step Wall: 53705.6, 0.00846958/step, 6.38042 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47288000 1859.6163 10409.0269 6890.6213 72.1819 -67590.9321 -712.3934 0.0000 0.0000 21926.6815 -27145.1976 309.8570 -49071.8791 -26973.7800 310.3583 -289.3076 -282.4258 311710.4972 9.6675 9.5380 LDB: ============= START OF LOAD BALANCING ============== 53710.4 LDB: ============== END OF LOAD BALANCING =============== 53710.4 LDB: =============== DONE WITH MIGRATION ================ 53710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53710.7 LDB: Largest compute 754 load 0.040376 is 13.6% of average load 0.297839 LDB: Average compute 0.010228 is 3.4% of average load 0.297839 LDB: TIME 53710.7 LOAD: AVG 0.297839 MAX 0.322218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53710.7 LOAD: AVG 0.297839 MAX 0.322218 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53710.7 LOAD: AVG 0.297839 MAX 0.31354 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53710.7 LDB: =============== DONE WITH MIGRATION ================ 53710.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47288500 -259.883 -279.616 103.585 -279.616 237.189 220.595 103.585 220.595 -406.55 GPRESSURE: 47288500 -253.58 4.36011 155.332 -313.644 197.787 194.598 40.0321 -20.8926 -324.989 PRESSAVG: 47288500 -86.4981 8.32109 -3.86099 8.32109 -31.2729 -9.54721 -3.86099 -9.54721 -5.66957 GPRESSAVG: 47288500 -86.6551 8.39386 -4.23589 9.76919 -29.6336 -11.1491 -5.15392 -7.93502 -5.62072 TIMING: 47288500 CPU: 53709.8, 0.00843906/step Wall: 53709.8, 0.00843906/step, 6.35625 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47288500 1876.1173 10429.3341 6858.4930 83.4682 -67710.3832 -634.1893 0.0000 0.0000 21765.3412 -27331.8187 307.5770 -49097.1599 -27166.6856 310.3186 -143.0813 -126.9271 310935.3022 -41.1469 -40.6365 PRESSURE: 47289000 171.813 188.358 -231.63 188.358 300.394 -82.8316 -231.63 -82.8316 13.5605 GPRESSURE: 47289000 143.38 155.51 -150.732 169.96 187.013 166.746 -263.459 221.707 154.541 PRESSAVG: 47289000 -55.8347 75.6062 -23.1822 75.6062 70.8111 -28.5793 -23.1822 -28.5793 17.3255 GPRESSAVG: 47289000 -56.7343 74.9005 -24.2298 74.6598 72.6405 -25.2681 -19.7799 -28.8935 17.5641 TIMING: 47289000 CPU: 53714.1, 0.00846926/step Wall: 53714.1, 0.00846926/step, 6.37783 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47289000 1841.5058 10335.9129 6865.0030 81.7539 -67912.4129 -471.9182 0.0000 0.0000 21963.0343 -27297.1212 310.3707 -49260.1555 -27125.4753 309.1515 161.9224 161.6448 310456.6564 10.7673 11.1567 PRESSURE: 47289500 -257.98 -169.488 -364.855 -169.488 -52.5557 4.30074 -364.855 4.30074 -29.5554 GPRESSURE: 47289500 -214.323 65.5266 -454.388 51.3463 -49.1057 42.855 -313.097 -95.1742 -98.0639 PRESSAVG: 47289500 -85.9461 9.12297 -19.9272 9.12297 78.1073 -4.96932 -19.9272 -4.96932 -19.7945 GPRESSAVG: 47289500 -86.2261 10.8906 -20.1953 10.5891 77.5084 -6.58131 -19.3557 -7.51294 -18.1246 TIMING: 47289500 CPU: 53718.3, 0.00844342/step Wall: 53718.3, 0.00844342/step, 6.35719 hours remaining, 3852.199219 MB of memory in use. ENERGY: 47289500 1851.0696 10345.5109 6873.8024 84.2521 -67665.6001 -768.8990 0.0000 0.0000 22013.5493 -27266.3148 311.0846 -49279.8642 -27095.4964 310.6972 -113.3637 -120.4976 309854.6618 -9.2111 -8.9474 LDB: ============= START OF LOAD BALANCING ============== 53723.9 LDB: ============== END OF LOAD BALANCING =============== 53723.9 LDB: =============== DONE WITH MIGRATION ================ 53723.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53724.2 LDB: Largest compute 2942 load 0.042026 is 14.1% of average load 0.299107 LDB: Average compute 0.010246 is 3.4% of average load 0.299107 LDB: TIME 53724.3 LOAD: AVG 0.299107 MAX 0.324469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.2 MB LDB: TIME 53724.3 LOAD: AVG 0.299107 MAX 0.324469 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: TIME 53724.3 LOAD: AVG 0.299107 MAX 0.314978 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.2 MB LDB: ============== END OF LOAD BALANCING =============== 53724.3 LDB: =============== DONE WITH MIGRATION ================ 53724.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47290000 WRITING COORDINATES TO RESTART FILE AT STEP 47290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47290000 217.211 -157.639 424.839 -157.639 77.1907 194.029 424.839 194.029 -189.441 GPRESSURE: 47290000 335.138 -210.442 574.804 -150.992 72.3613 66.6311 382.258 151.6 -166.887 PRESSAVG: 47290000 -22.3802 26.9797 36.9524 26.9797 107.213 1.15628 36.9524 1.15628 30.8269 GPRESSAVG: 47290000 -19.8312 27.3767 39.8877 26.954 107.729 1.4946 37.9072 -1.69725 29.5068 TIMING: 47290000 CPU: 53722.5, 0.00851321/step Wall: 53722.5, 0.00851321/step, 6.40855 hours remaining, 3852.328125 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: 47290000 1882.7507 10328.0502 6854.5054 79.2045 -67933.1990 -605.8616 0.0000 0.0000 22078.7860 -27315.7639 312.0065 -49394.5499 -27135.4319 310.5540 34.9868 80.2041 310121.2991 38.5532 39.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47290000 PRESSURE: 47290500 -266.822 140.538 239.322 140.538 24.4399 -6.44691 239.322 -6.44691 -412.397 GPRESSURE: 47290500 -99.8304 -21.2838 241.151 234.536 -129.897 21.3514 318.243 92.4824 -439.714 PRESSAVG: 47290500 -45.709 -34.133 -30.2524 -34.133 90.7026 1.22039 -30.2524 1.22039 12.0152 GPRESSAVG: 47290500 -45.4213 -35.4613 -32.3423 -35.7582 90.068 0.768201 -27.4562 1.97132 10.8344 TIMING: 47290500 CPU: 53726.8, 0.00845769/step Wall: 53726.8, 0.00845769/step, 6.36558 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47290500 1875.7900 10366.3337 6817.4256 82.9498 -68022.0185 -594.6950 0.0000 0.0000 21908.5770 -27565.6374 309.6012 -49474.2144 -27402.3703 309.5219 -218.2596 -223.1471 311163.7659 19.0029 18.4937 PRESSURE: 47291000 174.777 -254.157 657.129 -254.157 -48.6023 202.137 657.129 202.137 298.824 GPRESSURE: 47291000 221.869 -225.687 710.989 -164.763 5.01231 251.907 503.73 151.68 233.86 PRESSAVG: 47291000 -41.3964 17.2139 3.6057 17.2139 106.137 -16.2009 3.6057 -16.2009 3.05102 GPRESSAVG: 47291000 -40.87 18.5393 5.80376 17.9429 106.28 -16.4485 4.05733 -18.7167 3.89004 TIMING: 47291000 CPU: 53731, 0.00845946/step Wall: 53731, 0.00845946/step, 6.36574 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47291000 1837.2691 10292.1311 6812.3376 84.0111 -67789.4203 -738.9081 0.0000 0.0000 21984.7206 -27517.8589 310.6772 -49502.5795 -27349.1678 308.4187 141.6663 153.5805 311007.9820 22.5971 23.1001 PRESSURE: 47291500 -221.069 48.2696 -112.656 48.2696 187.824 172.013 -112.656 172.013 -489.402 GPRESSURE: 47291500 -173.789 79.3635 -212.98 39.953 99.4185 363.125 -261.581 81.9705 -377.945 PRESSAVG: 47291500 -68.5971 -27.8102 -8.97678 -27.8102 13.1982 7.96929 -8.97678 7.96929 7.0263 GPRESSAVG: 47291500 -67.011 -26.591 -8.42004 -29.6543 11.8442 9.44701 -10.5484 9.06841 7.61927 TIMING: 47291500 CPU: 53735.3, 0.00849683/step Wall: 53735.3, 0.00849683/step, 6.39268 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47291500 1853.8795 10422.3437 6812.2087 72.7826 -67798.2336 -542.5517 0.0000 0.0000 21938.0565 -27241.5142 310.0178 -49179.5707 -27074.5151 309.6293 -174.2153 -150.7721 311196.1622 -16.1242 -15.8492 LDB: ============= START OF LOAD BALANCING ============== 53737.5 LDB: ============== END OF LOAD BALANCING =============== 53737.5 LDB: =============== DONE WITH MIGRATION ================ 53737.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53737.8 LDB: Largest compute 3186 load 0.039569 is 13.3% of average load 0.298032 LDB: Average compute 0.010223 is 3.4% of average load 0.298032 LDB: TIME 53737.8 LOAD: AVG 0.298032 MAX 0.320132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53737.8 LOAD: AVG 0.298032 MAX 0.320132 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53737.8 LOAD: AVG 0.298032 MAX 0.314276 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53737.8 LDB: =============== DONE WITH MIGRATION ================ 53737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47292000 105.059 169.171 78.9921 169.171 -45.9759 -24.3527 78.9921 -24.3527 -495.537 GPRESSURE: 47292000 4.3354 170.519 67.792 61.8835 -139.857 -186.939 51.7131 -59.4263 -245.565 PRESSAVG: 47292000 -73.3905 -11.9707 -5.12666 -11.9707 111.734 -68.7473 -5.12666 -68.7473 1.70938 GPRESSAVG: 47292000 -74.2678 -11.3014 -6.6888 -11.8245 112.084 -70.0617 -5.76556 -66.9444 1.28961 TIMING: 47292000 CPU: 53739.5, 0.00846952/step Wall: 53739.5, 0.00846952/step, 6.37096 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47292000 1831.4403 10331.7169 6852.5519 84.1663 -67757.4450 -738.5663 0.0000 0.0000 21926.5830 -27469.5529 309.8556 -49396.1359 -27302.2160 310.2498 -145.4849 -127.0290 310860.7657 13.3508 13.0353 PRESSURE: 47292500 -83.6867 57.3063 98.4408 57.3063 -328 -142.583 98.4408 -142.583 -276.645 GPRESSURE: 47292500 -95.8963 60.0194 25.8631 18.7891 -117.781 -29.5464 -100.217 -148.992 -336.223 PRESSAVG: 47292500 -1.66736 1.41303 -14.8583 1.41303 -10.6088 11.7724 -14.8583 11.7724 -11.3508 GPRESSAVG: 47292500 -3.48655 0.575252 -13.8224 1.98801 -9.01071 12.4122 -15.876 13.5251 -10.2324 TIMING: 47292500 CPU: 53743.7, 0.00845216/step Wall: 53743.7, 0.00845216/step, 6.35673 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47292500 1908.7226 10398.9266 6870.4981 81.7989 -67988.0233 -539.9619 0.0000 0.0000 21837.9462 -27430.0929 308.6030 -49268.0391 -27260.0639 309.2546 -229.4436 -183.3001 310021.0709 -7.8756 -7.5765 PRESSURE: 47293000 -127.728 -269.083 -317.831 -269.083 -234.895 88.0544 -317.831 88.0544 178.506 GPRESSURE: 47293000 -114.412 -289.791 -208.187 -73.1087 -120.769 215.837 -155.745 -3.18897 92.4394 PRESSAVG: 47293000 -10.9125 24.4495 -44.7126 24.4495 4.33896 -41.6915 -44.7126 -41.6915 13.6551 GPRESSAVG: 47293000 -10.3475 26.8997 -44.6388 23.4976 3.33461 -43.1801 -42.2979 -41.7952 13.7005 TIMING: 47293000 CPU: 53748, 0.00847619/step Wall: 53748, 0.00847619/step, 6.37362 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47293000 1839.6477 10344.1578 6857.8105 76.0647 -67624.4842 -665.9531 0.0000 0.0000 22058.4025 -27114.3542 311.7184 -49172.7567 -26922.0112 310.1708 -61.3725 -47.5806 311680.0087 2.3605 2.2292 LDB: ============= START OF LOAD BALANCING ============== 53751 LDB: ============== END OF LOAD BALANCING =============== 53751 LDB: =============== DONE WITH MIGRATION ================ 53751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53751.4 LDB: Largest compute 754 load 0.040524 is 13.5% of average load 0.299133 LDB: Average compute 0.010238 is 3.4% of average load 0.299133 LDB: TIME 53751.4 LOAD: AVG 0.299133 MAX 0.321408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53751.4 LOAD: AVG 0.299133 MAX 0.321408 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53751.4 LOAD: AVG 0.299133 MAX 0.315437 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53751.4 LDB: =============== DONE WITH MIGRATION ================ 53751.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47293500 423.274 557.719 -395.624 557.719 -216.665 86.9096 -395.624 86.9096 17.8646 GPRESSURE: 47293500 407.599 496.552 -295.421 423.002 -196.442 50.4515 -305.745 51.6625 34.3222 PRESSAVG: 47293500 -3.60386 6.85491 -26.9091 6.85491 1.07666 29.6958 -26.9091 29.6958 -22.5641 GPRESSAVG: 47293500 -1.83278 6.93028 -26.1662 5.12298 -0.0780716 29.3088 -24.058 30.7566 -20.3966 TIMING: 47293500 CPU: 53752.2, 0.00842458/step Wall: 53752.2, 0.00842458/step, 6.33365 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47293500 1903.4304 10337.3917 6819.4698 89.1381 -67707.6104 -423.8905 0.0000 0.0000 22065.9508 -26916.1201 311.8251 -48982.0709 -26743.3794 311.4163 74.8244 81.8263 311860.7357 -8.3638 -7.4358 PRESSURE: 47294000 321.202 152.795 -44.3318 152.795 -257.068 167.016 -44.3318 167.016 -262.02 GPRESSURE: 47294000 236.519 -134.594 -144.716 20.5617 -161.677 215.162 59.4956 -114.719 -209.401 PRESSAVG: 47294000 17.7814 12.3522 55.4853 12.3522 -10.5444 60.8818 55.4853 60.8818 -12.6171 GPRESSAVG: 47294000 17.7112 12.6951 55.0849 12.0767 -9.70414 62.9772 56.2092 60.8864 -14.9472 TIMING: 47294000 CPU: 53756.4, 0.00856075/step Wall: 53756.4, 0.00856075/step, 6.43483 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47294000 1812.9598 10209.1446 6851.0039 77.2656 -67414.8960 -764.6579 0.0000 0.0000 21789.2318 -27439.9481 307.9146 -49229.1799 -27271.9795 310.2198 -65.9621 -44.8527 312308.7478 -1.7934 -2.3134 PRESSURE: 47294500 -89.6066 18.7288 -241.424 18.7288 441.791 4.12002 -241.424 4.12002 56.3406 GPRESSURE: 47294500 -45.5339 -130.548 -297.41 -60.16 516.535 -42.0464 -3.87388 -174.817 -17.5532 PRESSAVG: 47294500 -8.57779 -32.9204 -9.87409 -32.9204 3.88595 -35.6818 -9.87409 -35.6818 -11.423 GPRESSAVG: 47294500 -9.1319 -33.9204 -8.79152 -33.6707 3.02969 -34.9445 -10.0922 -34.0322 -11.8616 TIMING: 47294500 CPU: 53760.7, 0.00843/step Wall: 53760.7, 0.00843/step, 6.33538 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47294500 1865.7119 10290.2863 6756.6151 81.5514 -67576.3754 -609.5364 0.0000 0.0000 21745.2481 -27446.4991 307.2931 -49191.7472 -27272.4077 308.8724 136.1749 151.1494 312601.2649 -5.3716 -5.9879 LDB: ============= START OF LOAD BALANCING ============== 53764.6 LDB: ============== END OF LOAD BALANCING =============== 53764.6 LDB: =============== DONE WITH MIGRATION ================ 53764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53764.9 LDB: Largest compute 94 load 0.039557 is 13.3% of average load 0.298004 LDB: Average compute 0.010240 is 3.4% of average load 0.298004 LDB: TIME 53764.9 LOAD: AVG 0.298004 MAX 0.330661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53764.9 LOAD: AVG 0.298004 MAX 0.330661 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53764.9 LOAD: AVG 0.298004 MAX 0.314048 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53764.9 LDB: =============== DONE WITH MIGRATION ================ 53764.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47295000 WRITING COORDINATES TO RESTART FILE AT STEP 47295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47295000 305.836 -155.487 55.49 -155.487 413.307 435.151 55.49 435.151 93.5991 GPRESSURE: 47295000 351.912 -2.64798 338.165 -214.182 332.69 276.044 74.2452 499.097 187.335 PRESSAVG: 47295000 44.6771 13.5652 34.809 13.5652 -25.1481 -34.1566 34.809 -34.1566 9.69938 GPRESSAVG: 47295000 44.3834 14.1194 35.1724 12.5177 -22.8525 -37.7224 35.6261 -36.232 10.5344 TIMING: 47295000 CPU: 53764.9, 0.00851458/step Wall: 53764.9, 0.00851458/step, 6.39776 hours remaining, 3852.328125 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: 47295000 1847.8306 10375.8028 6787.2752 92.7637 -68054.6108 -495.2166 0.0000 0.0000 21994.5117 -27451.6434 310.8156 -49446.1552 -27274.5400 309.3032 270.9140 290.6455 311300.1980 9.7428 10.6885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47295000 PRESSURE: 47295500 -46.2803 206.288 -375.444 206.288 -595.461 26.1693 -375.444 26.1693 -551.949 GPRESSURE: 47295500 -48.5128 201.779 -348.905 154.011 -657.947 -135.933 -423.225 184.672 -436.904 PRESSAVG: 47295500 43.9913 32.2854 -53.3631 32.2854 11.003 60.5356 -53.3631 60.5356 31.3091 GPRESSAVG: 47295500 45.9658 29.5763 -53.8705 32.0099 10.119 60.968 -54.2792 59.0285 30.3816 TIMING: 47295500 CPU: 53769.2, 0.00848/step Wall: 53769.2, 0.00848/step, 6.3706 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47295500 1890.8248 10240.5694 6832.0216 87.5673 -67793.2750 -753.6390 0.0000 0.0000 21890.1627 -27605.7682 309.3409 -49495.9309 -27439.3069 309.3023 -397.8969 -381.1215 310874.5831 28.7678 28.8221 PRESSURE: 47296000 39.801 -29.8976 106.941 -29.8976 643.752 -291.477 106.941 -291.477 234.976 GPRESSURE: 47296000 105.907 32.4859 135.624 -47.0887 707.229 -540.9 133.799 -464.153 168.943 PRESSAVG: 47296000 52.9651 -18.2126 7.0803 -18.2126 17.039 39.8918 7.0803 39.8918 1.48579 GPRESSAVG: 47296000 53.4012 -18.9908 8.13783 -16.0619 17.0351 40.9282 8.79389 43.1542 1.94517 TIMING: 47296000 CPU: 53773.4, 0.0084795/step Wall: 53773.4, 0.0084795/step, 6.36904 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47296000 1872.0874 10202.0561 6773.1226 74.5341 -67702.2027 -630.2074 0.0000 0.0000 22084.6086 -27326.0014 312.0888 -49410.6100 -27149.8933 309.6278 306.1762 327.3594 310508.6240 23.8300 24.1271 LDB: ============= START OF LOAD BALANCING ============== 53778.2 LDB: ============== END OF LOAD BALANCING =============== 53778.2 LDB: =============== DONE WITH MIGRATION ================ 53778.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53778.5 LDB: Largest compute 388 load 0.039495 is 13.2% of average load 0.299264 LDB: Average compute 0.010268 is 3.4% of average load 0.299264 LDB: TIME 53778.5 LOAD: AVG 0.299264 MAX 0.330797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53778.5 LOAD: AVG 0.299264 MAX 0.330797 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53778.5 LOAD: AVG 0.299264 MAX 0.314233 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53778.5 LDB: =============== DONE WITH MIGRATION ================ 53778.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47296500 492.8 80.265 398.597 80.265 291.359 90.4979 398.597 90.4979 -355.647 GPRESSURE: 47296500 471.448 13.942 385.334 157.253 262.978 18.5898 270.758 37.6051 -305.922 PRESSAVG: 47296500 104.742 31.4077 -1.76142 31.4077 -30.908 11.4002 -1.76142 11.4002 -30.1824 GPRESSAVG: 47296500 104.295 33.3208 -2.21535 30.3598 -30.4685 11.4317 -0.62464 10.3826 -29.0495 TIMING: 47296500 CPU: 53777.6, 0.00849982/step Wall: 53777.6, 0.00849982/step, 6.38313 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47296500 1868.4049 10346.3398 6825.2030 77.9725 -67753.0414 -649.3780 0.0000 0.0000 21809.0369 -27475.4623 308.1945 -49284.4992 -27300.7385 309.2609 142.8374 142.8345 311427.8639 14.5507 14.9256 PRESSURE: 47297000 -153.101 444.811 -138.79 444.811 -92.252 70.4222 -138.79 70.4222 -181.158 GPRESSURE: 47297000 -78.295 246.73 -187.967 576.306 -27.2064 137.132 -99.721 -28.0678 -252.669 PRESSAVG: 47297000 12.9916 3.41122 31.3698 3.41122 0.77988 45.9454 31.3698 45.9454 13.6031 GPRESSAVG: 47297000 11.8996 2.88294 29.37 2.45511 1.34091 47.0989 32.8765 42.5132 14.1479 TIMING: 47297000 CPU: 53781.9, 0.00841079/step Wall: 53781.9, 0.00841079/step, 6.3151 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47297000 1837.5825 10215.8490 6892.0875 75.3891 -67820.9210 -676.7220 0.0000 0.0000 21899.6277 -27577.1071 309.4747 -49476.7348 -27406.2159 309.4880 -142.1703 -119.3902 310744.8343 9.1248 9.1295 PRESSURE: 47297500 -242.899 401.963 348.643 401.963 -595.236 232.567 348.643 232.567 -867.419 GPRESSURE: 47297500 -262.421 266.056 311.371 399.7 -556.452 259.979 149.013 40.4898 -805.48 PRESSAVG: 47297500 2.54263 38.2689 13.6124 38.2689 -23.1083 104.294 13.6124 104.294 -8.03592 GPRESSAVG: 47297500 3.1077 36.3973 14.5502 39.0295 -23.0327 102.441 12.8066 106.169 -8.31368 TIMING: 47297500 CPU: 53786.1, 0.00851616/step Wall: 53786.1, 0.00851616/step, 6.39304 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47297500 1895.5148 10351.8466 6824.0969 85.1704 -67623.2783 -689.6046 0.0000 0.0000 21753.0602 -27403.1941 307.4035 -49156.2543 -27239.3490 308.4609 -568.5182 -541.4508 310672.1973 -9.5339 -9.4129 LDB: ============= START OF LOAD BALANCING ============== 53791.8 LDB: ============== END OF LOAD BALANCING =============== 53791.8 LDB: =============== DONE WITH MIGRATION ================ 53791.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53792.1 LDB: Largest compute 91 load 0.041052 is 13.8% of average load 0.298123 LDB: Average compute 0.010249 is 3.4% of average load 0.298123 LDB: TIME 53792.1 LOAD: AVG 0.298123 MAX 0.322843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53792.1 LOAD: AVG 0.298123 MAX 0.322843 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53792.1 LOAD: AVG 0.298123 MAX 0.314147 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53792.1 LDB: =============== DONE WITH MIGRATION ================ 53792.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47298000 -183.805 -28.6068 357.716 -28.6068 1011.55 592.536 357.716 592.536 225.671 GPRESSURE: 47298000 23.7456 72.0067 441.683 71.6999 928.376 532.21 282.541 610.292 113.306 PRESSAVG: 47298000 -43.5285 38.5378 3.13032 38.5378 91.4095 64.0431 3.13032 64.0431 20.5635 GPRESSAVG: 47298000 -42.7528 38.044 5.71146 38.6928 92.0747 62.9729 4.06992 63.343 19.8212 TIMING: 47298000 CPU: 53790.4, 0.00854688/step Wall: 53790.4, 0.00854687/step, 6.4149 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47298000 1834.6769 10452.9858 6803.9056 72.5787 -67681.4238 -606.8748 0.0000 0.0000 21871.2933 -27252.8583 309.0743 -49124.1515 -27077.8386 310.5677 351.1374 355.1425 309738.5750 22.8148 23.0477 PRESSURE: 47298500 268.924 134.99 187.401 134.99 541.706 333.22 187.401 333.22 396.997 GPRESSURE: 47298500 402.854 39.364 249.914 26.3505 432.319 316.495 220.587 233.128 410.405 PRESSAVG: 47298500 -11.9721 55.7763 0.455287 55.7763 -5.35475 74.4607 0.455287 74.4607 -6.98621 GPRESSAVG: 47298500 -13.396 57.1303 0.311115 56.1178 -5.33 77.6543 -0.31891 73.3929 -8.12396 TIMING: 47298500 CPU: 53794.6, 0.00844585/step Wall: 53794.6, 0.00844585/step, 6.33791 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47298500 1821.4849 10314.7853 6847.8270 98.1266 -67599.9960 -689.6521 0.0000 0.0000 21997.8298 -27209.5945 310.8624 -49207.4243 -27035.8481 311.0627 402.5420 415.1929 310992.7419 -8.1044 -8.9500 PRESSURE: 47299000 -308.319 -106.067 -79.7818 -106.067 -411.377 172.175 -79.7818 172.175 232.721 GPRESSURE: 47299000 -320.719 -104.671 -64.4678 -271.095 -218.806 -176.463 -147.368 148.33 159.717 PRESSAVG: 47299000 14.8023 -10.5065 -35.2199 -10.5065 15.629 10.8592 -35.2199 10.8592 -6.68312 GPRESSAVG: 47299000 14.6912 -10.2063 -36.6325 -9.96229 17.2901 10.5789 -35.048 10.9859 -6.54702 TIMING: 47299000 CPU: 53798.8, 0.00847014/step Wall: 53798.8, 0.00847014/step, 6.35496 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47299000 1918.1057 10324.4164 6822.6866 84.0969 -67511.2690 -755.1154 0.0000 0.0000 22047.0627 -27070.0161 311.5582 -49117.0788 -26904.4415 311.3788 -162.3248 -126.6027 311713.4682 7.9161 8.4781 PRESSURE: 47299500 23.714 -199.61 120.358 -199.61 258.766 270.896 120.358 270.896 600.473 GPRESSURE: 47299500 71.5232 91.0376 146.392 -243.397 283.366 145.267 135.3 387.867 556.278 PRESSAVG: 47299500 9.05677 46.5063 9.72004 46.5063 -4.94742 26.7908 9.72004 26.7908 13.6313 GPRESSAVG: 47299500 7.80006 46.9355 10.5981 47.1289 -5.90449 27.7031 9.99024 29.6774 13.8658 TIMING: 47299500 CPU: 53803.1, 0.00846214/step Wall: 53803.1, 0.00846214/step, 6.34778 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47299500 1816.6283 10287.4594 6869.6042 81.4089 -67737.0046 -572.8761 0.0000 0.0000 22177.5604 -27077.2196 313.4023 -49254.7800 -26900.4249 311.1918 294.3178 303.7226 310981.7719 5.9136 5.2538 LDB: ============= START OF LOAD BALANCING ============== 53805.3 LDB: ============== END OF LOAD BALANCING =============== 53805.3 LDB: =============== DONE WITH MIGRATION ================ 53805.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53805.6 LDB: Largest compute 754 load 0.042514 is 14.3% of average load 0.297191 LDB: Average compute 0.010219 is 3.4% of average load 0.297191 LDB: TIME 53805.6 LOAD: AVG 0.297191 MAX 0.319015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53805.6 LOAD: AVG 0.297191 MAX 0.319015 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53805.7 LOAD: AVG 0.297191 MAX 0.313175 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53805.7 LDB: =============== DONE WITH MIGRATION ================ 53805.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47300000 WRITING COORDINATES TO RESTART FILE AT STEP 47300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47300000 352.812 -2.22034 15.5209 -2.22034 564.464 270.978 15.5209 270.978 244.057 GPRESSURE: 47300000 581.622 -16.6509 47.4021 46.9993 459.125 236.966 -166.958 306.679 234.092 PRESSAVG: 47300000 -16.3531 7.48998 -26.832 7.48998 7.83742 43.7998 -26.832 43.7998 -10.3342 GPRESSAVG: 47300000 -17.0618 6.22009 -27.7649 8.47626 7.60348 41.8156 -26.9564 42.7317 -10.8547 TIMING: 47300000 CPU: 53807.4, 0.00855906/step Wall: 53807.4, 0.00855906/step, 6.4193 hours remaining, 3852.328125 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: 47300000 1824.5640 10516.2708 6784.8080 84.5751 -67851.3290 -582.3403 0.0000 0.0000 22015.8307 -27207.6207 311.1168 -49223.4513 -27041.5041 311.6252 387.1109 424.9465 310597.7997 -6.2833 -6.7710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47300000 PRESSURE: 47300500 -307.694 -97.582 -165.598 -97.582 218.852 45.989 -165.598 45.989 109.952 GPRESSURE: 47300500 -54.9841 -61.0774 -158.745 -65.7799 164.562 176.784 -282.435 -171.052 37.2856 PRESSAVG: 47300500 29.9907 -55.2055 -5.30343 -55.2055 -44.1277 30.62 -5.30343 30.62 25.3818 GPRESSAVG: 47300500 31.4101 -54.4272 -4.16263 -54.246 -42.7914 29.603 -4.82705 28.7416 26.7962 TIMING: 47300500 CPU: 53811.6, 0.00846173/step Wall: 53811.6, 0.00846173/step, 6.34512 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47300500 1887.7854 10458.7033 6822.6573 71.2460 -67846.5552 -373.5402 0.0000 0.0000 21847.1000 -27132.6033 308.7324 -48979.7033 -26956.5590 311.8455 7.0365 48.9544 311557.3909 3.7483 5.1383 PRESSURE: 47301000 263.181 -16.4302 -15.5356 -16.4302 -432.834 -150.379 -15.5356 -150.379 355.01 GPRESSURE: 47301000 222.157 116.721 -217.174 18.6299 -414.671 -42.1236 143.7 -0.256307 400.944 PRESSAVG: 47301000 73.4841 -24.1827 -6.58241 -24.1827 -52.9927 1.19075 -6.58241 1.19075 -56.1607 GPRESSAVG: 47301000 73.0996 -26.0908 -6.76731 -24.5077 -53.3517 0.736992 -7.31702 1.38718 -55.9547 TIMING: 47301000 CPU: 53815.8, 0.00849106/step Wall: 53815.8, 0.00849106/step, 6.36593 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47301000 1865.2063 10510.6921 6798.7005 68.9387 -67351.3484 -892.5983 0.0000 0.0000 21930.5972 -27069.8119 309.9123 -49000.4091 -26906.3469 311.1134 61.7858 69.4767 312097.9575 -11.8898 -12.0689 LDB: ============= START OF LOAD BALANCING ============== 53818.9 LDB: ============== END OF LOAD BALANCING =============== 53818.9 LDB: =============== DONE WITH MIGRATION ================ 53818.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53819.2 LDB: Largest compute 94 load 0.040493 is 13.6% of average load 0.297664 LDB: Average compute 0.010230 is 3.4% of average load 0.297664 LDB: TIME 53819.3 LOAD: AVG 0.297664 MAX 0.318006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53819.3 LOAD: AVG 0.297664 MAX 0.318006 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53819.3 LOAD: AVG 0.297664 MAX 0.313904 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53819.3 LDB: =============== DONE WITH MIGRATION ================ 53819.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47301500 -125.946 -85.8277 -143.041 -85.8277 -365.635 321.244 -143.041 321.244 276.015 GPRESSURE: 47301500 -176.836 -48.3062 -168.871 -229.268 -318.975 227.408 97.4344 228.237 299.173 PRESSAVG: 47301500 42.2684 21.2821 10.1719 21.2821 -66.2873 65.5721 10.1719 65.5721 -5.73442 GPRESSAVG: 47301500 40.4632 23.3826 10.1458 21.187 -66.4396 66.8454 12.0349 63.555 -6.33718 TIMING: 47301500 CPU: 53820.1, 0.00856384/step Wall: 53820.1, 0.00856383/step, 6.41931 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47301500 1840.6386 10379.1155 6777.2698 78.1192 -67758.3931 -567.0077 0.0000 0.0000 21949.1812 -27301.0765 310.1750 -49250.2577 -27129.6006 310.4790 -71.8555 -65.5461 311732.4656 -9.9178 -10.7712 PRESSURE: 47302000 -192.013 149.68 274.296 149.68 -196.465 -130.825 274.296 -130.825 -125.979 GPRESSURE: 47302000 -235.299 53.2757 248.374 -8.06418 -82.9485 -227.009 216.565 -87.7094 -130.238 PRESSAVG: 47302000 -15.9546 -17.2001 60.2209 -17.2001 27.0335 8.50453 60.2209 8.50453 -4.19854 GPRESSAVG: 47302000 -16.1913 -18.0633 59.5455 -17.4996 26.0822 9.04993 58.5285 8.01906 -5.55624 TIMING: 47302000 CPU: 53824.3, 0.0084652/step Wall: 53824.3, 0.0084652/step, 6.3442 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47302000 1833.7161 10478.8753 6781.1345 84.1286 -67794.8163 -605.5076 0.0000 0.0000 22106.5397 -27115.9297 312.3987 -49222.4694 -26944.7488 310.5045 -171.4857 -149.4952 310506.2370 2.2935 1.4449 PRESSURE: 47302500 96.4081 145.253 -123.068 145.253 425.864 79.4848 -123.068 79.4848 449.155 GPRESSURE: 47302500 118.012 -86.5828 -51.559 267.304 574.33 -28.1355 23.4458 211.255 360.281 PRESSAVG: 47302500 -40.2701 24.1392 -13.3516 24.1392 46.3156 -2.90589 -13.3516 -2.90589 -13.4043 GPRESSAVG: 47302500 -41.7949 23.0367 -11.4627 24.0375 47.7702 -2.12668 -13.9261 -0.973839 -14.0627 TIMING: 47302500 CPU: 53828.6, 0.00851172/step Wall: 53828.6, 0.00851172/step, 6.37788 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47302500 1819.6622 10372.6969 6825.4472 92.8815 -67662.8943 -600.5706 0.0000 0.0000 22007.8524 -27144.9247 311.0041 -49152.7771 -26967.3000 311.4450 323.8090 350.8744 311324.1035 -2.4530 -2.6958 LDB: ============= START OF LOAD BALANCING ============== 53832.5 LDB: ============== END OF LOAD BALANCING =============== 53832.5 LDB: =============== DONE WITH MIGRATION ================ 53832.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53832.9 LDB: Largest compute 952 load 0.041088 is 13.7% of average load 0.299816 LDB: Average compute 0.010266 is 3.4% of average load 0.299816 LDB: TIME 53832.9 LOAD: AVG 0.299816 MAX 0.321027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53832.9 LOAD: AVG 0.299816 MAX 0.321027 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53832.9 LOAD: AVG 0.299816 MAX 0.315999 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53832.9 LDB: =============== DONE WITH MIGRATION ================ 53832.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47303000 47.2056 -189.72 424.333 -189.72 182.619 -419.579 424.333 -419.579 -534.878 GPRESSURE: 47303000 76.9259 -286.879 479.092 -74.8236 195.576 -321.202 309.939 -259.95 -512.573 PRESSAVG: 47303000 27.9856 -10.4551 -13.9966 -10.4551 -66.2796 2.34821 -13.9966 2.34821 -15.9985 GPRESSAVG: 47303000 27.1894 -8.67971 -14.4278 -10.3257 -65.5913 0.0544356 -13.9208 4.82903 -16.4089 TIMING: 47303000 CPU: 53832.9, 0.00851354/step Wall: 53832.9, 0.00851354/step, 6.37806 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47303000 1927.7663 10347.5214 6765.9410 71.9422 -67686.4080 -499.6799 0.0000 0.0000 21922.2587 -27150.6582 309.7945 -49072.9170 -26967.2058 309.8181 -101.6846 -80.0236 311432.9194 -18.0975 -18.2703 PRESSURE: 47303500 134.932 263.053 -79.0099 263.053 47.4061 -82.447 -79.0099 -82.447 -615.725 GPRESSURE: 47303500 93.6126 326.181 -110.619 257.295 -23.6458 -41.6772 186.277 5.2756 -514.927 PRESSAVG: 47303500 10.351 64.8685 -4.23817 64.8685 7.84101 -72.926 -4.23817 -72.926 -2.75061 GPRESSAVG: 47303500 10.5882 66.4564 -4.35566 63.0831 9.53772 -73.0262 -2.74127 -74.0932 -1.21714 TIMING: 47303500 CPU: 53837.1, 0.00846953/step Wall: 53837.1, 0.00846953/step, 6.34391 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47303500 1857.9271 10479.6069 6826.9814 74.2727 -67317.2957 -717.3385 0.0000 0.0000 22152.0998 -26643.7463 313.0425 -48795.8460 -26463.4657 311.8061 -144.4620 -148.3201 311899.1907 5.1471 6.3029 PRESSURE: 47304000 320.413 -37.8449 -96.0664 -37.8449 -486.825 93.4439 -96.0664 93.4439 481.815 GPRESSURE: 47304000 289.313 -86.3699 -117.546 43.5369 -382.626 24.194 -68.1751 79.1514 488.065 PRESSAVG: 47304000 -21.7823 62.3144 30.4663 62.3144 41.3585 -30.9984 30.4663 -30.9984 17.6376 GPRESSAVG: 47304000 -22.7691 63.4621 30.6553 64.2061 40.3554 -29.7074 28.8056 -30.0522 16.9102 TIMING: 47304000 CPU: 53841.3, 0.00851306/step Wall: 53841.3, 0.00851306/step, 6.37533 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47304000 1887.4151 10221.1921 6731.3187 70.1413 -67669.7965 -493.8240 0.0000 0.0000 22230.9877 -27022.5656 314.1573 -49253.5533 -26847.7220 311.9418 105.1341 131.5838 311447.2730 12.4046 11.4988 LDB: ============= START OF LOAD BALANCING ============== 53846.1 LDB: ============== END OF LOAD BALANCING =============== 53846.1 LDB: =============== DONE WITH MIGRATION ================ 53846.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53846.5 LDB: Largest compute 454 load 0.040618 is 13.7% of average load 0.295967 LDB: Average compute 0.010191 is 3.4% of average load 0.295967 LDB: TIME 53846.5 LOAD: AVG 0.295967 MAX 0.31674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53846.5 LOAD: AVG 0.295967 MAX 0.31674 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53846.5 LOAD: AVG 0.295967 MAX 0.312148 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53846.5 LDB: =============== DONE WITH MIGRATION ================ 53846.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47304500 27.5806 83.1655 45.2033 83.1655 -325.053 -355.953 45.2033 -355.953 63.5243 GPRESSURE: 47304500 114.54 28.1078 145.814 112.852 -256.698 -316.882 -8.96381 -171.838 -86.5493 PRESSAVG: 47304500 8.25213 75.0832 8.61369 75.0832 -5.39549 34.5198 8.61369 34.5198 9.25982 GPRESSAVG: 47304500 9.21708 71.7829 7.50252 77.0141 -3.24042 35.1385 8.66148 34.1912 8.9718 TIMING: 47304500 CPU: 53845.6, 0.00848718/step Wall: 53845.6, 0.00848718/step, 6.35478 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47304500 1868.7666 10431.4696 6807.4933 85.1391 -67667.5025 -575.7624 0.0000 0.0000 21952.7427 -27097.6536 310.2253 -49050.3963 -26926.2369 311.2502 -77.9827 -76.2358 311612.8816 4.0388 4.9828 WRITING COORDINATES TO DCD FILE AT STEP 47305000 WRITING COORDINATES TO RESTART FILE AT STEP 47305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47305000 21.9242 -325.72 -63.6075 -325.72 -800.475 -97.3145 -63.6075 -97.3145 -127.52 GPRESSURE: 47305000 -253.229 -286.418 -84.6842 -10.7085 -729.323 -173.212 -129.242 -202.85 69.689 PRESSAVG: 47305000 -9.80077 0.668178 41.0435 0.668178 -15.1485 -27.4841 41.0435 -27.4841 2.8313 GPRESSAVG: 47305000 -8.79451 1.34453 41.6098 2.42687 -13.8281 -27.285 40.815 -26.6282 1.16732 TIMING: 47305000 CPU: 53849.8, 0.00847899/step Wall: 53849.8, 0.00847899/step, 6.34746 hours remaining, 3852.328125 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: 47305000 1857.5507 10386.0030 6840.9954 80.7900 -67457.5290 -803.8436 0.0000 0.0000 21957.2970 -27138.7365 310.2897 -49096.0336 -26976.5993 310.5302 -302.0234 -304.2879 310128.6811 -7.3727 -7.1518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47305000 PRESSURE: 47305500 4.0848 126.09 -135.113 126.09 -50.3623 276.767 -135.113 276.767 -460.067 GPRESSURE: 47305500 158.791 325.969 -106.468 50.9407 -171.227 287.113 -131.293 424.767 -542.9 PRESSAVG: 47305500 68.0423 27.9419 -68.0193 27.9419 -54.0328 27.2026 -68.0193 27.2026 3.38464 GPRESSAVG: 47305500 68.2366 27.0174 -68.0929 28.2431 -54.2805 28.8325 -66.154 25.2762 2.17496 TIMING: 47305500 CPU: 53854.1, 0.00852679/step Wall: 53854.1, 0.00852679/step, 6.38207 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47305500 1869.7026 10370.3371 6793.4663 67.7335 -67886.3569 -680.9429 0.0000 0.0000 22013.1044 -27452.9558 311.0783 -49466.0603 -27275.9122 309.5063 -168.7816 -185.1120 309162.4728 5.7981 5.3770 LDB: ============= START OF LOAD BALANCING ============== 53859.8 LDB: ============== END OF LOAD BALANCING =============== 53859.8 LDB: =============== DONE WITH MIGRATION ================ 53859.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53860.1 LDB: Largest compute 3059 load 0.040593 is 13.6% of average load 0.299063 LDB: Average compute 0.010268 is 3.4% of average load 0.299063 LDB: TIME 53860.1 LOAD: AVG 0.299063 MAX 0.329571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53860.1 LOAD: AVG 0.299063 MAX 0.329571 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53860.1 LOAD: AVG 0.299063 MAX 0.31486 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53860.1 LDB: =============== DONE WITH MIGRATION ================ 53860.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47306000 92.6544 239.975 -5.12653 239.975 2.51298 400.554 -5.12653 400.554 -67.4723 GPRESSURE: 47306000 56.947 199.011 -8.59046 295.014 169.203 403.368 82.6817 101.212 -149.167 PRESSAVG: 47306000 20.4852 12.4111 -10.817 12.4111 34.1643 -11.8373 -10.817 -11.8373 -2.93511 GPRESSAVG: 47306000 19.7387 13.3746 -9.54685 11.5163 33.7407 -11.1789 -12.8409 -13.5048 -3.49388 TIMING: 47306000 CPU: 53858.4, 0.00862449/step Wall: 53858.4, 0.00862449/step, 6.45399 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47306000 1926.1910 10358.0775 6838.4869 91.2692 -68019.8266 -535.3429 0.0000 0.0000 21924.7561 -27416.3889 309.8298 -49341.1450 -27236.8872 309.3257 9.2317 25.6607 309378.7390 17.2382 16.6619 PRESSURE: 47306500 -453.615 427.68 -522.709 427.68 443.528 -121.727 -522.709 -121.727 -516.174 GPRESSURE: 47306500 -386.632 364.124 -346.574 462.213 469.085 37.6588 -388.619 -322.893 -474.326 PRESSAVG: 47306500 40.7215 90.8276 1.90899 90.8276 71.7468 -24.2352 1.90899 -24.2352 -4.30327 GPRESSAVG: 47306500 42.8177 91.2546 0.368467 90.3242 70.1809 -25.342 3.05261 -23.8102 -4.96342 TIMING: 47306500 CPU: 53862.6, 0.00847538/step Wall: 53862.6, 0.00847538/step, 6.34124 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47306500 1817.0317 10300.4563 6875.1692 89.7142 -67671.7893 -702.7368 0.0000 0.0000 21998.6642 -27293.4904 310.8742 -49292.1546 -27122.0460 309.4798 -175.4200 -130.6242 310090.3679 36.0550 36.0117 PRESSURE: 47307000 -1.99724 813.292 113.977 813.292 267.504 -61.188 113.977 -61.188 115.753 GPRESSURE: 47307000 207.487 932.23 85.7776 531.512 108.083 -10.7845 193.592 194.164 140.204 PRESSAVG: 47307000 29.5399 8.21598 -8.91966 8.21598 28.7262 -41.4597 -8.91966 -41.4597 9.58528 GPRESSAVG: 47307000 29.6909 4.87956 -6.63417 7.54091 28.3236 -42.9792 -8.5494 -41.1011 9.98297 TIMING: 47307000 CPU: 53866.9, 0.00847281/step Wall: 53866.9, 0.00847281/step, 6.33813 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47307000 1852.8405 10355.3243 6864.3969 74.7793 -67864.7067 -463.5923 0.0000 0.0000 21967.1316 -27213.8264 310.4286 -49180.9580 -27037.8636 310.8448 127.0865 151.9244 312028.9550 22.6171 22.6658 PRESSURE: 47307500 387.926 321.258 -45.9241 321.258 458.81 313.276 -45.9241 313.276 10.9856 GPRESSURE: 47307500 303.964 259.6 -109.416 370.501 631.283 338.582 -37.1659 274.553 -48.9602 PRESSAVG: 47307500 -22.3676 30.0483 -44.6922 30.0483 20.7027 32.0092 -44.6922 32.0092 -9.64393 GPRESSAVG: 47307500 -22.944 30.008 -42.6755 29.0453 20.3306 31.2828 -43.9136 31.8939 -10.1623 TIMING: 47307500 CPU: 53871.1, 0.00852161/step Wall: 53871.1, 0.00852161/step, 6.37345 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47307500 1859.9406 10333.1215 6827.8441 85.0773 -67841.3517 -569.9503 0.0000 0.0000 21952.7033 -27352.6152 310.2247 -49305.3184 -27185.0744 309.9566 285.9070 295.4290 310695.7074 -3.7696 -4.2586 LDB: ============= START OF LOAD BALANCING ============== 53873.4 LDB: ============== END OF LOAD BALANCING =============== 53873.4 LDB: =============== DONE WITH MIGRATION ================ 53873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53873.7 LDB: Largest compute 144 load 0.039208 is 13.1% of average load 0.298332 LDB: Average compute 0.010224 is 3.4% of average load 0.298332 LDB: TIME 53873.7 LOAD: AVG 0.298332 MAX 0.321478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53873.7 LOAD: AVG 0.298332 MAX 0.321478 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53873.7 LOAD: AVG 0.298332 MAX 0.314252 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53873.7 LDB: =============== DONE WITH MIGRATION ================ 53873.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47308000 55.8274 -99.9257 116.558 -99.9257 93.0555 -108.463 116.558 -108.463 340.452 GPRESSURE: 47308000 45.5753 -216.06 227.65 -119.093 270.838 -57.4198 283.995 -14.4718 237.76 PRESSAVG: 47308000 -6.44083 71.7808 -24.7345 71.7808 -1.68278 45.0897 -24.7345 45.0897 -11.9735 GPRESSAVG: 47308000 -6.95665 71.5059 -24.4635 71.2402 -1.54078 45.2236 -23.5944 46.0234 -11.8854 TIMING: 47308000 CPU: 53875.4, 0.0085006/step Wall: 53875.4, 0.0085006/step, 6.35656 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47308000 1842.9337 10378.7086 6775.2867 77.3571 -67679.9575 -602.3177 0.0000 0.0000 21861.1448 -27346.8443 308.9309 -49207.9892 -27166.0446 309.9180 163.1116 184.7242 310572.4680 -6.6990 -6.7943 PRESSURE: 47308500 245.582 15.6362 234.477 15.6362 245.083 -250.897 234.477 -250.897 -56.5207 GPRESSURE: 47308500 213.416 -122.358 110.76 -56.5916 254.099 -309.035 202.115 -305.544 -23.97 PRESSAVG: 47308500 -14.9622 40.2986 9.34294 40.2986 -37.9176 9.80769 9.34294 9.80769 30.0283 GPRESSAVG: 47308500 -14.6232 40.0096 11.5968 41.2437 -38.1696 9.60144 8.56012 8.44614 29.1779 TIMING: 47308500 CPU: 53879.6, 0.0084627/step Wall: 53879.6, 0.0084627/step, 6.32705 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47308500 1852.3384 10344.9578 6827.4293 84.4650 -67672.1346 -581.8977 0.0000 0.0000 21893.9939 -27250.8478 309.3951 -49144.8418 -27081.2622 309.4653 144.7147 147.8481 312252.2456 -7.6172 -7.8716 PRESSURE: 47309000 -86.9228 -165.746 -7.55459 -165.746 -54.7564 332.248 -7.55459 332.248 -766.452 GPRESSURE: 47309000 -40.025 -199.316 141.19 -234.424 24.0217 248.552 -115.287 491.245 -828.456 PRESSAVG: 47309000 -33.5273 4.90579 25.297 4.90579 54.9021 9.50985 25.297 9.50985 4.63844 GPRESSAVG: 47309000 -34.8311 4.16224 26.503 4.44593 53.7762 7.53277 24.0235 10.1487 7.39603 TIMING: 47309000 CPU: 53883.8, 0.00834546/step Wall: 53883.8, 0.00834546/step, 6.23823 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47309000 1869.2105 10394.1972 6826.4865 79.6434 -67705.3047 -721.7015 0.0000 0.0000 21667.6334 -27589.8352 306.1963 -49257.4687 -27421.2333 309.0632 -302.7104 -281.4864 310834.1727 8.6711 8.7804 LDB: ============= START OF LOAD BALANCING ============== 53886.9 LDB: ============== END OF LOAD BALANCING =============== 53886.9 LDB: =============== DONE WITH MIGRATION ================ 53886.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53887.2 LDB: Largest compute 952 load 0.039751 is 13.4% of average load 0.297500 LDB: Average compute 0.010236 is 3.4% of average load 0.297500 LDB: TIME 53887.2 LOAD: AVG 0.2975 MAX 0.333035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53887.2 LOAD: AVG 0.2975 MAX 0.333035 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53887.2 LOAD: AVG 0.2975 MAX 0.313417 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53887.2 LDB: =============== DONE WITH MIGRATION ================ 53887.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47309500 17.7456 180.656 -114.527 180.656 -833.011 -27.9522 -114.527 -27.9522 -358.778 GPRESSURE: 47309500 -122.027 275.115 -118.646 255.902 -640.961 -35.8904 -22.2577 107.112 -333.861 PRESSAVG: 47309500 26.854 53.2466 6.23543 53.2466 10.3303 -39.7734 6.23543 -39.7734 9.01718 GPRESSAVG: 47309500 27.1715 54.6566 6.42909 54.3528 9.75073 -39.2348 5.29349 -42.5128 8.92153 TIMING: 47309500 CPU: 53888, 0.0084394/step Wall: 53888, 0.0084394/step, 6.30728 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47309500 1871.8608 10249.5223 6789.9860 88.7552 -67512.0441 -604.9819 0.0000 0.0000 21656.4965 -27460.4052 306.0389 -49116.9017 -27290.5932 308.5848 -391.3480 -365.6166 311323.4102 15.4005 15.2812 WRITING COORDINATES TO DCD FILE AT STEP 47310000 WRITING COORDINATES TO RESTART FILE AT STEP 47310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47310000 -234.472 -10.408 266.475 -10.408 -295.331 -115.639 266.475 -115.639 650.764 GPRESSURE: 47310000 -228.605 22.2664 307.707 69.6849 -178.018 -198.817 236.373 3.73192 617.366 PRESSAVG: 47310000 -38.2822 54.6993 15.8266 54.6993 52.8808 -44.0372 15.8266 -44.0372 -29.1916 GPRESSAVG: 47310000 -37.5674 53.8345 15.108 54.7581 53.6273 -43.7902 15.0333 -41.349 -27.4922 TIMING: 47310000 CPU: 53892.3, 0.00864442/step Wall: 53892.3, 0.00864442/step, 6.45931 hours remaining, 3852.328125 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: 47310000 1874.0238 10412.0950 6814.0419 74.6821 -67524.8552 -706.5030 0.0000 0.0000 21840.6961 -27215.8193 308.6419 -49056.5154 -27043.4788 309.2422 40.3203 70.2479 312685.3835 -4.8643 -3.8108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47310000 PRESSURE: 47310500 -292.048 -258.71 -330.018 -258.71 -566.183 45.9459 -330.018 45.9459 -252.929 GPRESSURE: 47310500 -356.245 -305.919 -431.521 -314.342 -368.524 37.3884 -337.515 224.285 -286.859 PRESSAVG: 47310500 41.4606 45.9455 3.92489 45.9455 -30.6568 23.6183 3.92489 23.6183 24.9297 GPRESSAVG: 47310500 41.7955 47.8838 3.72448 42.2768 -30.3776 23.637 5.90385 22.2747 25.8977 TIMING: 47310500 CPU: 53896.6, 0.00843024/step Wall: 53896.6, 0.00843024/step, 6.29809 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47310500 1904.1167 10341.8633 6806.1136 94.7062 -67140.5989 -997.5871 0.0000 0.0000 21891.7000 -27099.6862 309.3627 -48991.3862 -26928.2649 310.7941 -370.3868 -337.2094 312441.0535 11.9111 12.4386 LDB: ============= START OF LOAD BALANCING ============== 53900.4 LDB: ============== END OF LOAD BALANCING =============== 53900.4 LDB: =============== DONE WITH MIGRATION ================ 53900.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53900.8 LDB: Largest compute 952 load 0.039008 is 13.2% of average load 0.296322 LDB: Average compute 0.010202 is 3.4% of average load 0.296322 LDB: TIME 53900.8 LOAD: AVG 0.296322 MAX 0.322651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53900.8 LOAD: AVG 0.296322 MAX 0.322651 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53900.8 LOAD: AVG 0.296322 MAX 0.312476 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53900.8 LDB: =============== DONE WITH MIGRATION ================ 53900.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47311000 516.024 34.2802 -40.0135 34.2802 -647.365 114.506 -40.0135 114.506 497.127 GPRESSURE: 47311000 341.085 -63.433 -92.6092 55.5431 -247.242 180.391 -38.852 62.2187 337.912 PRESSAVG: 47311000 17.928 -5.57007 -1.4841 -5.57007 -29.0262 10.4944 -1.4841 10.4944 -14.3589 GPRESSAVG: 47311000 15.8978 -7.44155 -3.29833 -5.24574 -28.8029 10.911 -2.20325 11.0376 -13.39 TIMING: 47311000 CPU: 53900.7, 0.00839501/step Wall: 53900.7, 0.00839501/step, 6.27061 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47311000 1882.4696 10515.0033 6781.6039 84.6000 -68004.0011 -456.0631 0.0000 0.0000 21774.2071 -27422.1802 307.7023 -49196.3873 -27253.3655 310.2840 121.9286 143.9184 311637.8414 -8.4857 -8.7650 PRESSURE: 47311500 -415.818 -138.042 -143.38 -138.042 -133.728 -102.806 -143.38 -102.806 278.861 GPRESSURE: 47311500 -347.121 35.7934 59.0312 -66.9923 27.0676 108.771 -286.898 -171.322 148.318 PRESSAVG: 47311500 -6.87457 9.44161 -20.6393 9.44161 -21.1275 -2.63172 -20.6393 -2.63172 -5.88177 GPRESSAVG: 47311500 -5.5163 10.7388 -17.6275 6.39451 -19.2721 -2.65658 -19.9429 -4.58364 -5.73401 TIMING: 47311500 CPU: 53904.9, 0.00837098/step Wall: 53904.9, 0.00837098/step, 6.25149 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47311500 1843.1855 10470.7477 6836.3481 71.7466 -67501.1044 -916.5009 0.0000 0.0000 21868.3187 -27327.2588 309.0323 -49195.5775 -27151.7560 310.2384 -90.2281 -57.2452 311360.7750 -11.2946 -10.1741 PRESSURE: 47312000 -483.452 -275.359 -358.433 -275.359 -6.83957 -158.684 -358.433 -158.684 157.49 GPRESSURE: 47312000 -279.707 -432.052 -364.301 -275.021 -54.3519 -133.117 -338.346 -227.343 86.7258 PRESSAVG: 47312000 67.2687 -20.3619 -36.7317 -20.3619 -68.0278 -39.393 -36.7317 -39.393 -24.4758 GPRESSAVG: 47312000 69.2741 -22.7199 -37.2238 -19.8143 -68.8203 -41.3758 -37.547 -41.565 -25.1136 TIMING: 47312000 CPU: 53909.1, 0.00833896/step Wall: 53909.1, 0.00833896/step, 6.22643 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47312000 1827.1167 10254.1172 6841.9183 83.6798 -67963.9548 -545.2301 0.0000 0.0000 22041.6424 -27460.7106 311.4816 -49502.3530 -27283.6472 309.5697 -110.9337 -82.4445 311629.1229 -8.4116 -8.2199 LDB: ============= START OF LOAD BALANCING ============== 53913.9 LDB: ============== END OF LOAD BALANCING =============== 53913.9 LDB: =============== DONE WITH MIGRATION ================ 53913.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53914.2 LDB: Largest compute 2942 load 0.039686 is 13.4% of average load 0.296383 LDB: Average compute 0.010230 is 3.5% of average load 0.296383 LDB: TIME 53914.2 LOAD: AVG 0.296383 MAX 0.320822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53914.2 LOAD: AVG 0.296383 MAX 0.320822 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53914.2 LOAD: AVG 0.296383 MAX 0.312633 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53914.2 LDB: =============== DONE WITH MIGRATION ================ 53914.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47312500 491.451 -15.6385 -97.7005 -15.6385 -368.524 -133.427 -97.7005 -133.427 -79.9492 GPRESSURE: 47312500 374.461 -191.177 -65.8594 58.8814 -420.751 -184.452 -185.34 71.7665 92.8546 PRESSAVG: 47312500 -30.3639 30.3541 -58.1519 30.3541 -62.6731 -4.11839 -58.1519 -4.11839 1.98311 GPRESSAVG: 47312500 -33.2732 31.96 -59.1532 30.288 -60.7398 -4.37884 -60.1951 -1.90829 3.13769 TIMING: 47312500 CPU: 53913.3, 0.008429/step Wall: 53913.3, 0.008429/step, 6.29248 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47312500 1863.0961 10370.8810 6860.7388 84.1165 -67969.3569 -561.2231 0.0000 0.0000 21880.7197 -27471.0279 309.2075 -49351.7476 -27293.1207 309.4775 14.3260 15.5214 309775.7117 -30.3513 -30.2918 PRESSURE: 47313000 -428.63 377.223 139.816 377.223 84.1389 -265.193 139.816 -265.193 -218.289 GPRESSURE: 47313000 -437.647 550.321 389.569 281.655 86.3168 -253.97 189.017 19.219 -144.547 PRESSAVG: 47313000 16.1294 29.2195 -18.6312 29.2195 -17.2597 29.6865 -18.6312 29.6865 -7.55061 GPRESSAVG: 47313000 17.3 28.5767 -18.8464 28.5839 -18.0202 28.6866 -16.3806 29.3311 -6.95186 TIMING: 47313000 CPU: 53917.5, 0.00845057/step Wall: 53917.5, 0.00845057/step, 6.30741 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47313000 1872.4186 10265.6322 6845.2024 75.7157 -67954.5113 -606.2260 0.0000 0.0000 22183.5305 -27318.2377 313.4867 -49501.7682 -27139.7650 309.5508 -187.5933 -165.2925 310696.9374 -2.8936 -2.5573 PRESSURE: 47313500 -222.179 -192.824 551.941 -192.824 -771.871 165.739 551.941 165.739 -339.087 GPRESSURE: 47313500 -264.653 -274.55 455.08 -42.6317 -706.593 312.651 539.817 186.356 -257.541 PRESSAVG: 47313500 -41.6741 -22.1552 42.1739 -22.1552 12.1879 8.30915 42.1739 8.30915 -1.95544 GPRESSAVG: 47313500 -42.19 -22.3424 42.6397 -22.3084 11.9237 7.11602 40.8201 8.64414 -2.80084 TIMING: 47313500 CPU: 53921.7, 0.00838982/step Wall: 53921.7, 0.00838982/step, 6.2609 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47313500 1881.5743 10440.2869 6923.2681 88.1285 -67777.7566 -741.6297 0.0000 0.0000 21949.7819 -27236.3466 310.1835 -49186.1286 -27061.6288 310.3720 -444.3792 -409.5958 309820.3303 -10.4806 -11.0224 LDB: ============= START OF LOAD BALANCING ============== 53927.3 LDB: ============== END OF LOAD BALANCING =============== 53927.3 LDB: =============== DONE WITH MIGRATION ================ 53927.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53927.7 LDB: Largest compute 2942 load 0.041105 is 13.9% of average load 0.295875 LDB: Average compute 0.010199 is 3.4% of average load 0.295875 LDB: TIME 53927.7 LOAD: AVG 0.295875 MAX 0.320272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53927.7 LOAD: AVG 0.295875 MAX 0.320272 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53927.7 LOAD: AVG 0.295875 MAX 0.311884 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53927.7 LDB: =============== DONE WITH MIGRATION ================ 53927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47314000 -23.7004 58.3476 206.734 58.3476 -114.075 -54.8134 206.734 -54.8134 -120.371 GPRESSURE: 47314000 -87.6709 139.221 213.758 111.446 -123.305 101.876 33.3222 -87.4274 -31.8886 PRESSAVG: 47314000 4.62895 36.7956 111.355 36.7956 34.7863 36.6666 111.355 36.6666 11.7735 GPRESSAVG: 47314000 5.32916 36.0618 111.752 37.5511 31.781 36.6462 109.447 36.9957 14.0363 TIMING: 47314000 CPU: 53925.9, 0.00841202/step Wall: 53925.9, 0.00841202/step, 6.2763 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47314000 1876.4245 10420.4290 6830.1689 78.9012 -67510.5302 -734.4089 0.0000 0.0000 21858.6808 -27180.3345 308.8961 -49039.0153 -27002.6711 311.3868 -86.0486 -80.9548 312338.0193 17.0629 17.0488 PRESSURE: 47314500 -416.743 341.731 178.714 341.731 -278.409 -141.985 178.714 -141.985 -166.035 GPRESSURE: 47314500 -453.668 506.887 191.865 426.198 -238.655 -143.253 245.407 -42.4978 -51.4419 PRESSAVG: 47314500 -79.8899 12.9899 -3.75956 12.9899 53.957 -7.90527 -3.75956 -7.90527 1.73077 GPRESSAVG: 47314500 -79.093 12.6449 -2.87248 15.2865 55.7404 -5.79097 -2.67509 -10.6968 1.45546 TIMING: 47314500 CPU: 53930.1, 0.00840197/step Wall: 53930.1, 0.00840197/step, 6.26763 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47314500 1928.7958 10421.3435 6867.2251 78.6738 -67522.6806 -862.6624 0.0000 0.0000 22004.8262 -27084.4787 310.9613 -49089.3048 -26913.2628 310.4086 -287.0624 -247.9216 312616.7597 -8.0674 -7.2990 WRITING COORDINATES TO DCD FILE AT STEP 47315000 WRITING COORDINATES TO RESTART FILE AT STEP 47315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47315000 -206.677 -188.046 446.633 -188.046 -304.444 142.723 446.633 142.723 -288.915 GPRESSURE: 47315000 -290.771 -131.141 403.795 -197.89 -228.278 -2.68576 215.609 -64.7621 -243.728 PRESSAVG: 47315000 -36.2131 21.4747 36.7333 21.4747 40.327 -27.1051 36.7333 -27.1051 -0.723238 GPRESSAVG: 47315000 -37.9665 21.0462 37.0175 21.6038 39.8669 -29.5676 35.435 -25.5383 -0.187657 TIMING: 47315000 CPU: 53934.4, 0.00844808/step Wall: 53934.4, 0.00844808/step, 6.30086 hours remaining, 3852.328125 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: 47315000 1869.9517 10205.6286 6813.9890 85.1794 -67692.7210 -625.7177 0.0000 0.0000 21819.4364 -27524.2535 308.3415 -49343.6899 -27346.3092 309.3052 -266.6787 -254.2592 311943.6912 1.1302 0.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47315000 PRESSURE: 47315500 177.769 -371.855 341.335 -371.855 32.1934 -151.143 341.335 -151.143 -444.13 GPRESSURE: 47315500 13.5265 -405.739 203.052 -367.732 108.765 -160.41 264.774 -13.8928 -234.786 PRESSAVG: 47315500 -67.1496 30.5672 -16.8346 30.5672 25.4048 78.6448 -16.8346 78.6448 -0.599566 GPRESSAVG: 47315500 -66.4661 30.3152 -15.4288 29.6236 26.9449 80.194 -16.0899 78.4963 0.825022 TIMING: 47315500 CPU: 53938.6, 0.00843095/step Wall: 53938.6, 0.00843095/step, 6.28692 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47315500 1867.8214 10233.2812 6878.6035 90.8238 -67835.6009 -535.8620 0.0000 0.0000 22155.2433 -27145.6898 313.0869 -49300.9331 -26979.1024 309.9591 -78.0558 -37.4985 311738.5458 -14.1148 -12.8987 LDB: ============= START OF LOAD BALANCING ============== 53940.8 LDB: ============== END OF LOAD BALANCING =============== 53940.8 LDB: =============== DONE WITH MIGRATION ================ 53940.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53941.2 LDB: Largest compute 952 load 0.038597 is 13.0% of average load 0.296185 LDB: Average compute 0.010211 is 3.4% of average load 0.296185 LDB: TIME 53941.2 LOAD: AVG 0.296185 MAX 0.316697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53941.2 LOAD: AVG 0.296185 MAX 0.316697 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53941.2 LOAD: AVG 0.296185 MAX 0.312112 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53941.2 LDB: =============== DONE WITH MIGRATION ================ 53941.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47316000 -335.266 137.963 86.6925 137.963 -716.101 12.3961 86.6925 12.3961 -62.0326 GPRESSURE: 47316000 -286.233 36.2074 -13.4275 494.638 -716.854 14.0702 386.788 38.2491 -42.0005 PRESSAVG: 47316000 -81.0041 59.4735 68.377 59.4735 25.7191 13.6454 68.377 13.6454 24.6126 GPRESSAVG: 47316000 -78.3528 61.8861 68.0778 61.3385 25.3938 11.3144 67.9507 12.7826 22.7105 TIMING: 47316000 CPU: 53942.8, 0.00842892/step Wall: 53942.8, 0.00842892/step, 6.28423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47316000 1926.0098 10348.9381 6814.5712 104.8883 -67525.4511 -722.8190 0.0000 0.0000 22123.4126 -26930.4500 312.6371 -49053.8626 -26752.3884 312.0336 -371.1332 -348.3625 311843.1800 -10.2241 -10.0828 PRESSURE: 47316500 348.255 31.5268 79.7256 31.5268 -133.177 -17.8239 79.7256 -17.8239 375.489 GPRESSURE: 47316500 153.139 -11.6142 -42.9045 47.1649 -5.17913 35.4325 30.5701 120.234 520.809 PRESSAVG: 47316500 -31.7898 110.406 49.2375 110.406 73.9875 43.5948 49.2375 43.5948 -16.8783 GPRESSAVG: 47316500 -32.5609 110.035 50.7728 109.639 73.1301 41.6747 47.9558 44.3989 -15.2171 TIMING: 47316500 CPU: 53947, 0.00836392/step Wall: 53947, 0.00836391/step, 6.2346 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47316500 1859.4307 10408.0037 6822.6503 89.0830 -67868.3443 -452.3118 0.0000 0.0000 22023.4320 -27118.0564 311.2242 -49141.4884 -26942.7389 312.5454 196.8558 222.9227 312663.1584 8.4398 8.4507 PRESSURE: 47317000 -181.344 222.874 111.411 222.874 -395.897 -70.6482 111.411 -70.6482 806.86 GPRESSURE: 47317000 -265.758 71.2112 134.456 102.456 -166.365 5.95219 74.2465 -355.985 687.287 PRESSAVG: 47317000 2.17027 63.9934 25.7611 63.9934 14.3125 72.7522 25.7611 72.7522 -14.4784 GPRESSAVG: 47317000 2.77229 64.3296 23.3845 63.2125 14.5417 69.7597 25.7423 72.6772 -16.0562 TIMING: 47317000 CPU: 53951.2, 0.00837444/step Wall: 53951.2, 0.00837444/step, 6.24128 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47317000 1846.2471 10284.0317 6832.4522 88.5587 -67624.1606 -610.7819 0.0000 0.0000 21929.7468 -27253.9061 309.9003 -49183.6529 -27084.7124 310.4602 76.5399 85.0549 311665.0632 0.6681 0.4192 LDB: ============= START OF LOAD BALANCING ============== 53954.2 LDB: ============== END OF LOAD BALANCING =============== 53954.2 LDB: =============== DONE WITH MIGRATION ================ 53954.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53954.6 LDB: Largest compute 2942 load 0.040188 is 13.5% of average load 0.297724 LDB: Average compute 0.010220 is 3.4% of average load 0.297724 LDB: TIME 53954.6 LOAD: AVG 0.297724 MAX 0.322489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53954.6 LOAD: AVG 0.297724 MAX 0.322489 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53954.6 LOAD: AVG 0.297724 MAX 0.313383 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53954.6 LDB: =============== DONE WITH MIGRATION ================ 53954.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47317500 -408.55 75.578 -172.521 75.578 127.199 244.336 -172.521 244.336 -369.119 GPRESSURE: 47317500 -361.685 -58.6816 -250.162 -52.365 68.3211 209.829 -257.657 91.6773 -334.139 PRESSAVG: 47317500 -14.5697 55.9235 -37.7625 55.9235 -27.1092 27.6681 -37.7625 27.6681 5.56427 GPRESSAVG: 47317500 -15.6763 56.4733 -35.2554 56.0712 -26.6913 26.833 -37.3171 26.7615 6.27226 TIMING: 47317500 CPU: 53955.4, 0.00837915/step Wall: 53955.4, 0.00837915/step, 6.24363 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47317500 1867.6104 10455.6606 6819.1425 96.3708 -67666.1940 -537.7856 0.0000 0.0000 22004.7842 -26960.4111 310.9607 -48965.1953 -26796.9903 311.1702 -216.8234 -209.1677 312757.9198 -12.0382 -12.0318 PRESSURE: 47318000 115.194 -239.808 -12.0688 -239.808 -152.693 227.756 -12.0688 227.756 832.529 GPRESSURE: 47318000 189.266 -138.287 -10.1581 -133.431 48.7669 72.8602 180.309 287.732 593.774 PRESSAVG: 47318000 -30.2348 -25.3458 -5.9274 -25.3458 -6.76792 75.677 -5.9274 75.677 13.7369 GPRESSAVG: 47318000 -31.9321 -24.2577 -8.22063 -26.1905 -6.39399 74.0228 -5.88101 77.0861 14.0502 TIMING: 47318000 CPU: 53959.6, 0.00841266/step Wall: 53959.6, 0.00841266/step, 6.26743 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47318000 1870.6530 10393.6494 6786.5492 88.8007 -67861.9415 -496.5911 0.0000 0.0000 22009.4906 -27209.3899 311.0272 -49218.8805 -27043.4967 311.3128 265.0100 277.2689 310901.0414 -7.7553 -8.0919 PRESSURE: 47318500 -366.116 -196.335 124.103 -196.335 -284.741 319.064 124.103 319.064 126.596 GPRESSURE: 47318500 -370.467 23.625 -9.68028 -73.5841 -282.898 343.553 167.589 199.745 133.602 PRESSAVG: 47318500 -67.1131 70.3099 85.5867 70.3099 52.1488 18.4086 85.5867 18.4086 20.1858 GPRESSAVG: 47318500 -65.0393 69.5014 86.9624 71.384 52.1795 18.3405 87.0436 17.186 20.0603 TIMING: 47318500 CPU: 53963.8, 0.00851121/step Wall: 53963.8, 0.00851121/step, 6.33967 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47318500 1877.2419 10344.6329 6838.9367 75.4763 -67821.0405 -569.9866 0.0000 0.0000 21997.3235 -27257.4158 310.8553 -49254.7392 -27092.4962 310.3819 -174.7535 -173.2544 310799.3200 1.7405 2.4002 LDB: ============= START OF LOAD BALANCING ============== 53967.8 LDB: ============== END OF LOAD BALANCING =============== 53967.8 LDB: =============== DONE WITH MIGRATION ================ 53967.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53968.1 LDB: Largest compute 754 load 0.041408 is 13.9% of average load 0.297767 LDB: Average compute 0.010220 is 3.4% of average load 0.297767 LDB: TIME 53968.1 LOAD: AVG 0.297767 MAX 0.319081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53968.1 LOAD: AVG 0.297767 MAX 0.319081 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53968.1 LOAD: AVG 0.297767 MAX 0.313898 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53968.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53968.1 PRESSURE: 47319000 -389.091 -81.4147 -312.55 -81.4147 473.453 -55.8837 -312.55 -55.8837 112.307 GPRESSURE: 47319000 -350.2 -184.004 -221.657 30.4848 446.63 -88.4047 -41.7273 -12.3638 143.015 PRESSAVG: 47319000 -5.81201 62.2264 36.5129 62.2264 17.7147 14.5757 36.5129 14.5757 33.7929 GPRESSAVG: 47319000 -6.41943 60.6175 36.7107 62.2699 19.1892 11.8816 32.2394 15.9076 32.2597 TIMING: 47319000 CPU: 53968.1, 0.00854249/step Wall: 53968.1, 0.00854249/step, 6.36178 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47319000 1904.3018 10558.1904 6896.2453 78.4962 -67806.0455 -668.2710 0.0000 0.0000 21922.6137 -27114.4690 309.7995 -49037.0827 -26935.1185 310.9876 65.5562 79.8148 310337.9468 15.2319 15.0098 PRESSURE: 47319500 -177.367 342.792 152.543 342.792 -10.0469 -19.2057 152.543 -19.2057 -211.396 GPRESSURE: 47319500 -85.133 42.566 20.8536 140.358 -68.0261 -102.118 75.2315 -110.992 -238.318 PRESSAVG: 47319500 6.539 45.3992 -39.4873 45.3992 -14.1029 107.407 -39.4873 107.407 -6.65212 GPRESSAVG: 47319500 7.02533 45.7145 -40.0454 44.4153 -14.1235 107.446 -36.5343 106.764 -6.55653 TIMING: 47319500 CPU: 53972.3, 0.00846716/step Wall: 53972.3, 0.00846716/step, 6.30451 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47319500 1814.4785 10379.8151 6866.2124 72.8233 -67809.8998 -634.6598 0.0000 0.0000 22081.7265 -27229.5040 312.0480 -49311.2305 -27053.9184 310.8826 -132.9367 -130.4923 311289.1454 -4.7387 -4.5516 WRITING COORDINATES TO DCD FILE AT STEP 47320000 WRITING COORDINATES TO RESTART FILE AT STEP 47320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47320000 -50.9166 -357.102 -12.0856 -357.102 1018.87 44.7573 -12.0856 44.7573 -107.403 GPRESSURE: 47320000 104.428 -372.038 -148.643 -132.179 829.496 140.085 8.37521 -57.4813 -23.3216 PRESSAVG: 47320000 -58.9285 57.8402 35.6948 57.8402 71.1342 -6.47673 35.6948 -6.47673 25.4052 GPRESSAVG: 47320000 -59.3483 58.2167 36.8703 58.3079 71.4592 -7.38311 36.7165 -5.97263 24.7078 TIMING: 47320000 CPU: 53976.6, 0.00846434/step Wall: 53976.6, 0.00846434/step, 6.30123 hours remaining, 3852.328125 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: 47320000 1873.2389 10453.6517 6878.0306 90.7619 -67573.8628 -618.5070 0.0000 0.0000 21921.8130 -26974.8735 309.7882 -48896.6866 -26808.6580 310.7013 286.8506 303.5340 311398.1156 12.5370 12.2729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47320000 LDB: ============= START OF LOAD BALANCING ============== 53981.3 LDB: ============== END OF LOAD BALANCING =============== 53981.3 LDB: =============== DONE WITH MIGRATION ================ 53981.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53981.7 LDB: Largest compute 90 load 0.039185 is 13.1% of average load 0.298573 LDB: Average compute 0.010204 is 3.4% of average load 0.298573 LDB: TIME 53981.7 LOAD: AVG 0.298573 MAX 0.325229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53981.7 LOAD: AVG 0.298573 MAX 0.325229 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53981.7 LOAD: AVG 0.298573 MAX 0.31472 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53981.7 LDB: =============== DONE WITH MIGRATION ================ 53981.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47320500 -433.669 88.2944 -234.217 88.2944 -678.839 129.586 -234.217 129.586 -502.334 GPRESSURE: 47320500 -396.26 -85.8256 -124.162 -87.754 -637.774 134.082 -193.531 123.32 -516.394 PRESSAVG: 47320500 20.4049 27.082 30.0738 27.082 37.5825 -23.5273 30.0738 -23.5273 -12.3694 GPRESSAVG: 47320500 21.548 25.495 30.1421 24.7435 37.2906 -22.8664 30.8295 -22.248 -12.9753 TIMING: 47320500 CPU: 53980.8, 0.00850793/step Wall: 53980.8, 0.00850792/step, 6.3325 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47320500 1902.8626 10375.5793 6813.4952 77.9335 -67589.8837 -723.3093 0.0000 0.0000 21839.2697 -27304.0527 308.6217 -49143.3225 -27126.1012 310.5016 -538.2808 -516.8090 312601.2278 15.2060 15.2878 PRESSURE: 47321000 264.582 -89.1442 -527.621 -89.1442 -188.607 241.051 -527.621 241.051 50.3842 GPRESSURE: 47321000 160.311 -250.364 -505.35 -24.0355 -172.034 208.526 -431.626 139.822 134.338 PRESSAVG: 47321000 75.125 42.6232 -15.5741 42.6232 -58.0028 32.1113 -15.5741 32.1113 13.0654 GPRESSAVG: 47321000 73.7391 43.465 -16.3885 41.9025 -58.8985 31.6251 -16.2917 31.0547 12.2565 TIMING: 47321000 CPU: 53985.1, 0.00853343/step Wall: 53985.1, 0.00853343/step, 6.3503 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47321000 1878.8593 10329.8901 6858.8815 75.8752 -67840.9686 -480.0403 0.0000 0.0000 22110.0069 -27067.4959 312.4477 -49177.5028 -26887.7254 310.3003 42.1198 40.8718 311596.2818 10.0625 9.0324 PRESSURE: 47321500 -246.12 -100.212 485.716 -100.212 -273.554 70.5784 485.716 70.5784 420.07 GPRESSURE: 47321500 -39.3764 -195.376 451.829 -98.7591 -427.356 84.1102 425.895 -174.586 361.016 PRESSAVG: 47321500 -32.8221 -20.9809 16.7745 -20.9809 -41.1421 -23.4792 16.7745 -23.4792 -21.94 GPRESSAVG: 47321500 -32.9328 -21.4855 14.8832 -22.7361 -40.4135 -21.6355 16.5758 -20.1142 -22.7232 TIMING: 47321500 CPU: 53989.3, 0.00851197/step Wall: 53989.3, 0.00851197/step, 6.33314 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47321500 1882.4338 10380.1847 6806.6256 104.3780 -67489.0856 -710.6702 0.0000 0.0000 21851.7203 -27174.4134 308.7977 -49026.1337 -26999.9146 310.1003 -33.2012 -35.2386 312350.3683 -31.9681 -32.0232 LDB: ============= START OF LOAD BALANCING ============== 53995 LDB: ============== END OF LOAD BALANCING =============== 53995 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53995 LDB: ============= START OF LOAD BALANCING ============== 53995.3 LDB: Largest compute 754 load 0.039188 is 13.1% of average load 0.298356 LDB: Average compute 0.010216 is 3.4% of average load 0.298356 LDB: TIME 53995.3 LOAD: AVG 0.298356 MAX 0.323601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 53995.3 LOAD: AVG 0.298356 MAX 0.323601 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 53995.3 LOAD: AVG 0.298356 MAX 0.314411 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 53995.3 LDB: =============== DONE WITH MIGRATION ================ 53995.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47322000 36.0657 270.972 -23.2268 270.972 -33.999 305.06 -23.2268 305.06 -720.019 GPRESSURE: 47322000 -30.8604 101.446 98.118 327.755 -58.0811 180.48 -33.3338 247.137 -647.859 PRESSAVG: 47322000 -5.58857 47.1798 -6.18393 47.1798 43.8058 7.06939 -6.18393 7.06939 16.4055 GPRESSAVG: 47322000 -5.30816 47.8768 -5.64995 47.3948 45.1699 5.76611 -8.41319 6.20919 16.9933 TIMING: 47322000 CPU: 53993.6, 0.00853867/step Wall: 53993.6, 0.00853867/step, 6.35182 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47322000 1899.2694 10421.6365 6840.2307 86.1480 -67886.4454 -538.5293 0.0000 0.0000 21941.0440 -27236.6461 310.0600 -49177.6901 -27071.4183 310.5959 -239.3174 -245.6001 311100.3570 18.2076 18.9517 PRESSURE: 47322500 -195.656 88.4249 490.208 88.4249 12.1837 -247.095 490.208 -247.095 126.768 GPRESSURE: 47322500 -189.35 -176.882 423.923 100.43 -25.9668 -168.222 257.125 -181.379 215.19 PRESSAVG: 47322500 13.8624 77.9285 35.3604 77.9285 38.3352 24.3492 35.3604 24.3492 16.1164 GPRESSAVG: 47322500 13.4604 77.3889 35.0282 74.7199 38.7281 23.7326 35.048 24.5736 15.7894 TIMING: 47322500 CPU: 53997.9, 0.00852396/step Wall: 53997.9, 0.00852396/step, 6.3397 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47322500 1917.0621 10369.9948 6828.6627 91.0399 -67655.0179 -654.8873 0.0000 0.0000 21892.6274 -27210.5183 309.3758 -49103.1457 -27045.2103 310.1180 -18.9014 -0.0425 311187.2816 22.7714 22.6593 PRESSURE: 47323000 -337.579 167.166 197.64 167.166 -595.081 17.9092 197.64 17.9092 -617.314 GPRESSURE: 47323000 -326.153 137.391 338.132 87.4605 -584.183 22.7262 322.082 -129.197 -614.322 PRESSAVG: 47323000 -69.6763 68.6539 11.8753 68.6539 55.5015 27.0635 11.8753 27.0635 -7.4842 GPRESSAVG: 47323000 -69.708 70.4148 11.7418 67.9703 54.3598 26.9751 11.8433 26.9484 -6.48094 TIMING: 47323000 CPU: 54002.1, 0.0085266/step Wall: 54002.1, 0.0085266/step, 6.34047 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47323000 1906.4585 10313.6310 6851.5915 98.1412 -67786.6330 -636.2463 0.0000 0.0000 22007.1641 -27245.8930 310.9943 -49253.0571 -27073.0555 310.3698 -516.6582 -508.2195 311007.8657 -7.2197 -7.2764 PRESSURE: 47323500 -536.664 -58.4411 -3.16021 -58.4411 16.2953 -236.853 -3.16021 -236.853 -356.71 GPRESSURE: 47323500 -372.061 123.766 -7.73389 52.2322 -174.072 -226.995 -112.202 -125.752 -319.359 PRESSAVG: 47323500 -27.2446 38.6763 35.1231 38.6763 5.79037 7.28983 35.1231 7.28983 -6.3307 GPRESSAVG: 47323500 -26.4208 43.2708 33.665 39.5941 5.62726 8.19836 33.8118 8.84179 -7.40809 TIMING: 47323500 CPU: 54006.4, 0.0085381/step Wall: 54006.4, 0.0085381/step, 6.34784 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47323500 1859.1241 10303.7730 6888.1975 86.3587 -68000.3414 -512.9895 0.0000 0.0000 22079.5000 -27296.3776 312.0166 -49375.8775 -27124.0769 309.7006 -292.3594 -288.4971 312229.0736 -9.2617 -9.4006 LDB: ============= START OF LOAD BALANCING ============== 54008.6 LDB: ============== END OF LOAD BALANCING =============== 54008.6 LDB: =============== DONE WITH MIGRATION ================ 54008.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54009 LDB: Largest compute 952 load 0.042168 is 14.2% of average load 0.297260 LDB: Average compute 0.010164 is 3.4% of average load 0.297260 LDB: TIME 54009 LOAD: AVG 0.29726 MAX 0.325639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54009 LOAD: AVG 0.29726 MAX 0.325639 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54009 LOAD: AVG 0.29726 MAX 0.31344 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54009 LDB: =============== DONE WITH MIGRATION ================ 54009 Info: useSync: 1 useProxySync: 0 PRESSURE: 47324000 465.771 -191.515 -60.3622 -191.515 58.3112 82.5788 -60.3622 82.5788 -35.9482 GPRESSURE: 47324000 574.018 -59.7552 -132.994 -152.85 135.274 9.67567 -132.89 171.826 -179.435 PRESSAVG: 47324000 -25.8629 51.7197 -5.14179 51.7197 75.7675 20.2645 -5.14179 20.2645 -19.4184 GPRESSAVG: 47324000 -26.9396 50.546 -6.10449 50.9102 75.5835 18.9706 -4.14379 19.4957 -19.166 TIMING: 47324000 CPU: 54010.7, 0.00856988/step Wall: 54010.7, 0.00856988/step, 6.37028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47324000 1889.0172 10396.4508 6889.0489 87.8710 -67918.5128 -478.9512 0.0000 0.0000 21969.2290 -27165.8471 310.4583 -49135.0761 -26994.1371 311.0479 162.7112 176.6190 311672.2617 10.1620 9.8260 PRESSURE: 47324500 237.334 270.954 -208.309 270.954 -425.478 -296.869 -208.309 -296.869 258.419 GPRESSURE: 47324500 219.838 386.529 -304.788 309.049 -424.805 -132.795 -80.3097 -422.044 239.423 PRESSAVG: 47324500 1.08327 28.2443 27.4994 28.2443 -16.9993 24.3977 27.4994 24.3977 -6.04016 GPRESSAVG: 47324500 0.877676 28.2325 28.4819 30.094 -17.0505 23.3504 25.5595 23.6181 -5.51349 TIMING: 47324500 CPU: 54014.9, 0.00849393/step Wall: 54014.9, 0.00849393/step, 6.31264 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47324500 1808.1702 10418.2930 6850.0415 75.7897 -67795.1563 -425.1545 0.0000 0.0000 21912.3792 -27155.6373 309.6549 -49068.0165 -26986.5555 310.2505 23.4250 11.4855 312531.2390 -7.3187 -7.2288 WRITING COORDINATES TO DCD FILE AT STEP 47325000 WRITING COORDINATES TO RESTART FILE AT STEP 47325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47325000 706.315 530.247 450.303 530.247 176.649 351.31 450.303 351.31 33.1938 GPRESSURE: 47325000 599.184 426.223 388.081 378.16 218.48 198.792 345.231 157.657 128.24 PRESSAVG: 47325000 -8.00338 31.9918 19.5769 31.9918 3.80862 53.2335 19.5769 53.2335 14.2486 GPRESSAVG: 47325000 -9.90772 29.8562 18.7908 31.7088 4.23086 53.8946 18.661 52.3337 13.4247 TIMING: 47325000 CPU: 54019.2, 0.00856555/step Wall: 54019.2, 0.00856555/step, 6.36468 hours remaining, 3852.328125 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: 47325000 1814.6332 10277.5805 6854.0902 91.1425 -68103.0865 -495.0070 0.0000 0.0000 21794.3132 -27766.3339 307.9864 -49560.6471 -27594.3459 309.0084 305.3861 315.3013 310299.4029 3.3513 2.5826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47325000 LDB: ============= START OF LOAD BALANCING ============== 54022.3 LDB: ============== END OF LOAD BALANCING =============== 54022.3 LDB: =============== DONE WITH MIGRATION ================ 54022.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54022.6 LDB: Largest compute 952 load 0.039060 is 13.1% of average load 0.298669 LDB: Average compute 0.010244 is 3.4% of average load 0.298669 LDB: TIME 54022.7 LOAD: AVG 0.298669 MAX 0.322539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54022.7 LOAD: AVG 0.298669 MAX 0.322539 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54022.7 LOAD: AVG 0.298669 MAX 0.314838 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54022.7 LDB: =============== DONE WITH MIGRATION ================ 54022.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47325500 271.202 189.195 378.066 189.195 6.48261 504.77 378.066 504.77 -96.3354 GPRESSURE: 47325500 237.956 100.638 377.548 385.675 -85.9976 372.204 251.492 457.399 71.1649 PRESSAVG: 47325500 -26.2815 -7.05625 8.70329 -7.05625 80.2536 -71.9454 8.70329 -71.9454 -9.60028 GPRESSAVG: 47325500 -25.6663 -7.36288 9.43792 -8.50376 78.9071 -72.8774 7.41638 -71.3877 -10.1645 TIMING: 47325500 CPU: 54023.5, 0.00852935/step Wall: 54023.5, 0.00852935/step, 6.3366 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47325500 1869.7640 10271.8974 6846.4529 84.6110 -67873.9109 -648.7468 0.0000 0.0000 21949.6572 -27500.2753 310.1817 -49449.9324 -27328.1696 309.0319 60.4497 74.3743 309630.1658 14.7906 14.3587 PRESSURE: 47326000 556.209 16.9375 -222.395 16.9375 488.385 -383.226 -222.395 -383.226 -402.812 GPRESSURE: 47326000 753.48 -30.2859 -295.007 -56.1208 398.948 -189.246 -338.029 -231.51 -449.238 PRESSAVG: 47326000 -12.5456 15.6867 -28.6097 15.6867 -13.6268 28.2525 -28.6097 28.2525 50.836 GPRESSAVG: 47326000 -10.1034 17.6829 -28.6769 16.2158 -14.281 28.9932 -27.4861 24.1208 50.1919 TIMING: 47326000 CPU: 54027.7, 0.00848815/step Wall: 54027.7, 0.00848815/step, 6.30481 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47326000 1852.5719 10280.9850 6866.3061 82.7476 -67756.8045 -588.6523 0.0000 0.0000 21914.7074 -27348.1388 309.6878 -49262.8462 -27176.4466 309.7133 213.9270 234.3969 310297.1576 8.2212 8.6025 PRESSURE: 47326500 -214.558 -4.87441 96.3558 -4.87441 388.252 339.431 96.3558 339.431 -425.499 GPRESSURE: 47326500 -170.324 -180.125 85.8241 -238.348 502.612 325.236 306.851 233.152 -441.681 PRESSAVG: 47326500 -11.7629 14.0049 23.3766 14.0049 62.6515 -45.4508 23.3766 -45.4508 -5.43746 GPRESSAVG: 47326500 -10.8299 12.5606 22.2204 14.5862 62.4262 -45.4492 22.8696 -44.2469 -5.74566 TIMING: 47326500 CPU: 54032, 0.0085247/step Wall: 54032, 0.0085247/step, 6.33078 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47326500 1901.1813 10180.6223 6836.6414 90.2501 -67874.9562 -538.8777 0.0000 0.0000 22113.7283 -27291.4106 312.5003 -49405.1389 -27120.2567 309.3433 -83.9351 -36.4643 310021.0448 15.1504 15.2836 LDB: ============= START OF LOAD BALANCING ============== 54035.9 LDB: ============== END OF LOAD BALANCING =============== 54035.9 LDB: =============== DONE WITH MIGRATION ================ 54035.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54036.3 LDB: Largest compute 754 load 0.040491 is 13.6% of average load 0.298694 LDB: Average compute 0.010226 is 3.4% of average load 0.298694 LDB: TIME 54036.3 LOAD: AVG 0.298694 MAX 0.326162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54036.3 LOAD: AVG 0.298694 MAX 0.326162 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54036.3 LOAD: AVG 0.298694 MAX 0.314825 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54036.3 LDB: =============== DONE WITH MIGRATION ================ 54036.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47327000 69.3354 197.486 -103.647 197.486 -33.9343 76.1508 -103.647 76.1508 546.369 GPRESSURE: 47327000 162.866 186.174 13.0872 11.909 -43.3261 11.5679 -87.9454 114.59 503.751 PRESSAVG: 47327000 3.83051 -7.61877 27.6163 -7.61877 -3.20271 -56.1048 27.6163 -56.1048 3.80391 GPRESSAVG: 47327000 2.96496 -7.95252 28.1994 -8.25926 -2.94573 -55.0934 25.9216 -55.8945 3.99373 TIMING: 47327000 CPU: 54036.2, 0.00852532/step Wall: 54036.2, 0.00852532/step, 6.33005 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47327000 1806.5109 10414.7634 6840.9079 86.4815 -67676.6942 -612.7134 0.0000 0.0000 21957.8693 -27182.8746 310.2977 -49140.7439 -27005.8160 310.7026 193.9234 207.7637 308711.8729 1.4772 1.3377 PRESSURE: 47327500 -607.86 49.4393 -431.705 49.4393 -278.112 -181.653 -431.705 -181.653 -999.869 GPRESSURE: 47327500 -436.4 -93.487 -444.36 -89.477 -456.479 -507.598 -457.621 -217.414 -929.964 PRESSAVG: 47327500 23.9221 -30.1204 -3.06888 -30.1204 54.6096 -50.6922 -3.06888 -50.6922 -17.65 GPRESSAVG: 47327500 23.8675 -30.074 -4.39177 -28.9929 55.3419 -50.9104 -3.02685 -49.8527 -18.6017 TIMING: 47327500 CPU: 54040.5, 0.00844873/step Wall: 54040.5, 0.00844873/step, 6.27201 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47327500 1846.1597 10494.4100 6860.4132 81.6100 -67715.7646 -724.0925 0.0000 0.0000 21950.1545 -27207.1097 310.1887 -49157.2642 -27030.4154 311.2547 -628.6136 -607.6146 311186.9253 20.2939 20.2026 PRESSURE: 47328000 -184.45 -58.2081 -248.597 -58.2081 -419.603 88.1002 -248.597 88.1002 63.0182 GPRESSURE: 47328000 -159.079 51.2275 -293.849 -205.567 -335.397 16.4141 -88.1909 64.8862 27.7656 PRESSAVG: 47328000 -6.69807 -16.2425 -15.1833 -16.2425 38.3184 -25.0963 -15.1833 -25.0963 9.9517 GPRESSAVG: 47328000 -9.81532 -17.2589 -13.9721 -15.8251 39.4099 -27.7631 -16.0004 -24.7435 12.0563 TIMING: 47328000 CPU: 54044.7, 0.00846429/step Wall: 54044.7, 0.00846429/step, 6.28238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47328000 1822.0875 10297.2557 6845.9867 91.3944 -67584.2305 -743.8329 0.0000 0.0000 21819.7736 -27451.5655 308.3462 -49271.3391 -27287.4384 308.6397 -180.3449 -155.5701 311031.9059 13.8573 13.8836 LDB: ============= START OF LOAD BALANCING ============== 54049.5 LDB: ============== END OF LOAD BALANCING =============== 54049.5 LDB: =============== DONE WITH MIGRATION ================ 54049.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54049.8 LDB: Largest compute 952 load 0.039958 is 13.4% of average load 0.298446 LDB: Average compute 0.010192 is 3.4% of average load 0.298446 LDB: TIME 54049.8 LOAD: AVG 0.298446 MAX 0.330034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54049.8 LOAD: AVG 0.298446 MAX 0.330034 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54049.8 LOAD: AVG 0.298446 MAX 0.314605 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54049.8 LDB: =============== DONE WITH MIGRATION ================ 54049.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47328500 -81.6614 -205.657 -49.2417 -205.657 -42.5807 74.7216 -49.2417 74.7216 -329.707 GPRESSURE: 47328500 -164.132 -30.6229 -86.0915 -103.056 89.6936 74.1482 20.1066 84.5431 -282.289 PRESSAVG: 47328500 4.73211 -29.2568 17.5204 -29.2568 19.3663 -19.4749 17.5204 -19.4749 -13.0319 GPRESSAVG: 47328500 5.80286 -30.2859 16.7782 -29.4297 20.8595 -19.9388 18.5497 -18.8708 -12.796 TIMING: 47328500 CPU: 54049, 0.00850682/step Wall: 54049, 0.00850682/step, 6.31277 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47328500 1861.0078 10263.3880 6835.9534 76.9888 -67373.7223 -731.6343 0.0000 0.0000 21846.1738 -27221.8447 308.7193 -49068.0185 -27049.7181 309.7088 -151.3164 -118.9091 312664.4279 3.6888 4.6221 PRESSURE: 47329000 163.511 -229.613 -473.765 -229.613 -62.2883 570.793 -473.765 570.793 142.099 GPRESSURE: 47329000 106.03 -5.86289 -491.201 94.3444 1.28202 508.763 -276.945 397.948 198.82 PRESSAVG: 47329000 14.3307 -5.84375 -9.39054 -5.84375 5.88019 -69.5325 -9.39054 -69.5325 11.9404 GPRESSAVG: 47329000 10.9137 -4.69846 -9.86727 -4.25607 6.6008 -69.1796 -9.0161 -67.9883 10.1402 TIMING: 47329000 CPU: 54053.2, 0.00840923/step Wall: 54053.2, 0.00840923/step, 6.23918 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47329000 1823.7084 10299.9453 6790.4427 95.1095 -67935.0099 -435.5710 0.0000 0.0000 21998.9270 -27362.4481 310.8779 -49361.3751 -27186.8831 310.7222 81.1072 102.0439 313185.9460 10.7171 9.2182 PRESSURE: 47329500 -282.512 -208.205 482.364 -208.205 48.3947 313.689 482.364 313.689 -538.224 GPRESSURE: 47329500 -236.256 -19.8479 418.217 -170.097 -81.6311 228.743 343.476 193.991 -513.038 PRESSAVG: 47329500 -38.102 30.7047 -39.0629 30.7047 38.044 25.9885 -39.0629 25.9885 -3.38435 GPRESSAVG: 47329500 -36.3798 30.7964 -37.4973 29.5073 36.1845 25.7757 -43.8895 25.2087 -3.55341 TIMING: 47329500 CPU: 54057.4, 0.00842714/step Wall: 54057.4, 0.00842714/step, 6.2513 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47329500 1911.0275 10375.6368 6744.2232 80.1179 -67601.9266 -782.3250 0.0000 0.0000 21919.4156 -27353.8306 309.7543 -49273.2462 -27193.7678 309.8452 -257.4471 -276.9748 312079.3698 -1.1474 -1.2496 LDB: ============= START OF LOAD BALANCING ============== 54063 LDB: ============== END OF LOAD BALANCING =============== 54063 LDB: =============== DONE WITH MIGRATION ================ 54063 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54063.3 LDB: Largest compute 952 load 0.041560 is 13.9% of average load 0.298027 LDB: Average compute 0.010208 is 3.4% of average load 0.298027 LDB: TIME 54063.3 LOAD: AVG 0.298027 MAX 0.326621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54063.3 LOAD: AVG 0.298027 MAX 0.326621 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54063.3 LOAD: AVG 0.298027 MAX 0.314102 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54063.4 LDB: =============== DONE WITH MIGRATION ================ 54063.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47330000 344.671 177.164 -74.8824 177.164 589.416 465.365 -74.8824 465.365 -124.538 GPRESSURE: 47330000 311.075 194.625 -270.779 244.636 668.999 290.349 -53.6739 514.996 -121.458 PRESSAVG: 47330000 15.5023 -20.6353 16.2738 -20.6353 48.3096 60.7906 16.2738 60.7906 8.97784 GPRESSAVG: 47330000 16.2783 -21.4851 16.4617 -21.5839 47.5245 61.5172 17.9071 59.1444 8.54889 TIMING: 47330000 CPU: 54061.6, 0.00850579/step Wall: 54061.6, 0.00850579/step, 6.30846 hours remaining, 3852.328125 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: 47330000 1806.5540 10407.9256 6819.7013 74.1068 -67882.2904 -517.6408 0.0000 0.0000 21919.5999 -27372.0437 309.7569 -49291.6436 -27197.8649 310.3331 269.8498 286.2055 312120.2696 24.2633 24.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47330000 WRITING COORDINATES TO DCD FILE AT STEP 47330000 WRITING COORDINATES TO RESTART FILE AT STEP 47330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47330500 369.36 -215.78 258.519 -215.78 419.64 -285.322 258.519 -285.322 -396.69 GPRESSURE: 47330500 359.921 -243.947 417.403 -236.741 422.691 -367.484 121.252 -28.1015 -377.202 PRESSAVG: 47330500 4.66481 -60.2467 -11.4807 -60.2467 98.1724 14.6043 -11.4807 14.6043 -22.2011 GPRESSAVG: 47330500 2.61302 -61.0092 -10.086 -61.7541 99.5536 15.6218 -15.5556 16.7026 -21.4463 TIMING: 47330500 CPU: 54065.9, 0.00851082/step Wall: 54065.9, 0.00851082/step, 6.31101 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47330500 1824.9593 10384.2476 6810.9428 84.5260 -67913.0687 -657.3274 0.0000 0.0000 21990.3378 -27475.3825 310.7566 -49465.7203 -27304.2121 309.7892 130.7701 135.1369 310377.0546 26.8787 26.9068 PRESSURE: 47331000 -717.396 23.6603 7.58432 23.6603 -112.645 291.795 7.58432 291.795 259.011 GPRESSURE: 47331000 -598.322 -88.1137 73.787 -83.4628 -124.11 459.457 153.054 123.685 126.436 PRESSAVG: 47331000 -12.1931 5.21442 84.0328 5.21442 -0.178559 8.52708 84.0328 8.52708 -27.7653 GPRESSAVG: 47331000 -10.915 7.25354 82.473 5.07905 -2.14926 6.64979 86.4949 7.48613 -27.0052 TIMING: 47331000 CPU: 54070.1, 0.00846376/step Wall: 54070.1, 0.00846375/step, 6.27493 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47331000 1867.9932 10331.8674 6837.2509 79.6092 -67870.7971 -604.1091 0.0000 0.0000 21763.9135 -27594.2719 307.5569 -49358.1855 -27429.3215 308.8335 -190.3430 -198.6652 311065.9364 -13.3790 -13.3565 PRESSURE: 47331500 -314.719 -294.69 521.414 -294.69 -837.919 -392.035 521.414 -392.035 -334.086 GPRESSURE: 47331500 -335.651 -404.302 587.263 -210.993 -731.95 -224.841 368.572 -362.24 -318.21 PRESSAVG: 47331500 -71.6965 -13.9693 56.2945 -13.9693 63.9915 -19.4391 56.2945 -19.4391 3.91776 GPRESSAVG: 47331500 -71.0116 -14.8103 56.645 -14.3808 63.7308 -21.0821 58.674 -19.0393 2.03158 TIMING: 47331500 CPU: 54074.4, 0.00852884/step Wall: 54074.4, 0.00852884/step, 6.322 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47331500 1860.5525 10387.3044 6817.4822 80.7483 -67691.2514 -684.6776 0.0000 0.0000 21768.2605 -27461.5810 307.6183 -49229.8416 -27294.6194 309.5655 -495.5745 -461.9368 312311.6240 -1.2624 -1.7497 LDB: ============= START OF LOAD BALANCING ============== 54076.6 LDB: ============== END OF LOAD BALANCING =============== 54076.6 LDB: =============== DONE WITH MIGRATION ================ 54076.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54077 LDB: Largest compute 754 load 0.043860 is 14.7% of average load 0.297641 LDB: Average compute 0.010205 is 3.4% of average load 0.297641 LDB: TIME 54077 LOAD: AVG 0.297641 MAX 0.325609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54077 LOAD: AVG 0.297641 MAX 0.325609 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54077 LOAD: AVG 0.297641 MAX 0.313728 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54077 LDB: =============== DONE WITH MIGRATION ================ 54077 Info: useSync: 1 useProxySync: 0 PRESSURE: 47332000 -579.534 -19.2694 -244.373 -19.2694 -147.322 -65.7265 -244.373 -65.7265 -588.502 GPRESSURE: 47332000 -648.502 45.2092 -251.577 -123.562 -45.2754 94.25 -244.281 -151.269 -572.288 PRESSAVG: 47332000 -30.564 76.2454 48.2291 76.2454 -3.10681 66.3737 48.2291 66.3737 3.60837 GPRESSAVG: 47332000 -31.278 77.9935 48.5279 75.857 -3.28291 67.286 47.5237 66.5534 3.73218 TIMING: 47332000 CPU: 54078.6, 0.00849623/step Wall: 54078.6, 0.00849623/step, 6.29665 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47332000 1828.6953 10320.4780 6872.0293 82.8120 -67583.4413 -676.4047 0.0000 0.0000 21865.3961 -27290.4352 308.9910 -49155.8313 -27125.3337 309.8208 -438.4526 -422.0218 313330.5271 -10.0208 -10.2762 PRESSURE: 47332500 -426.321 -14.5978 29.5002 -14.5978 -266.277 67.9124 29.5002 67.9124 139.969 GPRESSURE: 47332500 -578.79 165.323 36.0227 -103.029 -63.6941 42.4472 -170.377 215.413 208.141 PRESSAVG: 47332500 -88.7202 37.8696 -3.8893 37.8696 47.5352 8.0368 -3.8893 8.0368 15.6375 GPRESSAVG: 47332500 -85.3974 37.1442 -4.89601 38.4295 47.1164 7.05098 -4.39671 10.0837 15.6005 TIMING: 47332500 CPU: 54082.9, 0.00846972/step Wall: 54082.9, 0.00846972/step, 6.27583 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47332500 1847.9420 10375.4472 6839.8855 83.5615 -67905.6608 -639.1595 0.0000 0.0000 22085.8456 -27312.1385 312.1062 -49397.9841 -27136.1188 310.6801 -184.2097 -144.7812 312009.4213 -8.5158 -7.5602 PRESSURE: 47333000 86.0708 323.736 -86.4394 323.736 15.5431 -122.475 -86.4394 -122.475 -677.721 GPRESSURE: 47333000 173.654 289.682 -100.306 177.283 -77.9065 -95.4081 -176.009 -88.4241 -667.67 PRESSAVG: 47333000 -38.4904 -49.7603 21.3413 -49.7603 33.5627 -3.30558 21.3413 -3.30558 -33.6454 GPRESSAVG: 47333000 -38.5579 -49.0813 20.5049 -49.4021 31.9071 -1.65304 19.4152 -4.83819 -31.8705 TIMING: 47333000 CPU: 54087.1, 0.00848732/step Wall: 54087.1, 0.00848732/step, 6.28769 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47333000 1882.1264 10435.1023 6847.8653 74.8081 -68130.1200 -476.9999 0.0000 0.0000 22060.6407 -27306.5770 311.7501 -49367.2177 -27128.4264 310.8372 -192.0356 -190.6406 311057.6579 -12.8577 -12.8404 LDB: ============= START OF LOAD BALANCING ============== 54090.2 LDB: ============== END OF LOAD BALANCING =============== 54090.2 LDB: =============== DONE WITH MIGRATION ================ 54090.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54090.5 LDB: Largest compute 754 load 0.040885 is 13.7% of average load 0.298425 LDB: Average compute 0.010231 is 3.4% of average load 0.298425 LDB: TIME 54090.5 LOAD: AVG 0.298425 MAX 0.322259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54090.5 LOAD: AVG 0.298425 MAX 0.322259 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54090.5 LOAD: AVG 0.298425 MAX 0.314532 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54090.5 LDB: =============== DONE WITH MIGRATION ================ 54090.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47333500 -577.93 18.6691 -554.704 18.6691 279.732 -360.619 -554.704 -360.619 -196.374 GPRESSURE: 47333500 -429.649 54.3077 -553.5 59.262 240.601 -423.963 -369.576 -109.705 -248.756 PRESSAVG: 47333500 -14.7003 49.2126 24.0841 49.2126 -9.20157 19.1351 24.0841 19.1351 1.53779 GPRESSAVG: 47333500 -15.2992 52.1085 24.5601 51.0644 -9.53965 18.4378 25.1319 18.7985 1.09821 TIMING: 47333500 CPU: 54091.4, 0.00852326/step Wall: 54091.4, 0.00852326/step, 6.31313 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47333500 1838.8860 10404.7483 6863.4461 92.6482 -67840.5130 -664.9821 0.0000 0.0000 21899.3857 -27406.3809 309.4713 -49305.7666 -27244.1718 309.4993 -164.8571 -145.9346 310251.3542 -7.4547 -7.9135 PRESSURE: 47334000 -636.657 -123.728 -280.493 -123.728 -530.682 -327.281 -280.493 -327.281 -673.207 GPRESSURE: 47334000 -627.541 -13.4187 -305.929 -81.3488 -481.629 -381.185 -117.447 -315.825 -698.6 PRESSAVG: 47334000 -57.9426 24.5473 -35.3542 24.5473 -29.9369 -56.3352 -35.3542 -56.3352 -31.9402 GPRESSAVG: 47334000 -58.2013 24.5652 -36.2985 23.6806 -31.8145 -57.0218 -33.774 -55.0384 -30.8559 TIMING: 47334000 CPU: 54095.6, 0.00850656/step Wall: 54095.6, 0.00850656/step, 6.29958 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47334000 1847.3930 10464.3099 6840.8439 87.2044 -67679.9006 -718.3187 0.0000 0.0000 21751.1398 -27407.3283 307.3763 -49158.4682 -27243.1619 310.9679 -613.5155 -602.5900 312356.8204 -39.9399 -40.2905 PRESSURE: 47334500 -186.211 37.1637 101.423 37.1637 -73.3915 -334.577 101.423 -334.577 -665.743 GPRESSURE: 47334500 -202.009 4.77578 38.6507 27.1064 37.6414 -292.654 342.697 -320.662 -692.947 PRESSAVG: 47334500 -112.488 -5.1781 18.3621 -5.1781 44.1743 -42.431 18.3621 -42.431 -41.1615 GPRESSAVG: 47334500 -113.355 -5.24746 18.916 -4.2862 44.8884 -42.7336 16.8126 -42.4362 -41.1776 TIMING: 47334500 CPU: 54099.8, 0.0084293/step Wall: 54099.8, 0.0084293/step, 6.2412 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47334500 1849.7977 10365.1141 6853.3039 81.3862 -67735.8800 -677.7808 0.0000 0.0000 21989.8394 -27274.2195 310.7495 -49264.0589 -27101.8169 310.7768 -308.4486 -285.7715 311387.2787 -36.4918 -36.5481 LDB: ============= START OF LOAD BALANCING ============== 54103.8 LDB: ============== END OF LOAD BALANCING =============== 54103.8 LDB: =============== DONE WITH MIGRATION ================ 54103.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54104.1 LDB: Largest compute 130 load 0.040176 is 13.4% of average load 0.299048 LDB: Average compute 0.010236 is 3.4% of average load 0.299048 LDB: TIME 54104.1 LOAD: AVG 0.299048 MAX 0.323331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54104.1 LOAD: AVG 0.299048 MAX 0.323331 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54104.1 LOAD: AVG 0.299048 MAX 0.315353 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54104.1 LDB: =============== DONE WITH MIGRATION ================ 54104.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47335000 WRITING COORDINATES TO RESTART FILE AT STEP 47335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47335000 404.524 126.475 263.031 126.475 161.468 34.3716 263.031 34.3716 524.565 GPRESSURE: 47335000 271.463 91.2872 195.378 8.95117 275.909 -112.281 259.022 128.617 580.888 PRESSAVG: 47335000 -25.3282 10.4346 16.7123 10.4346 31.9931 11.4302 16.7123 11.4302 36.7807 GPRESSAVG: 47335000 -25.7678 8.62823 16.7917 10.3769 32.6876 8.28669 15.2949 13.0742 35.1633 TIMING: 47335000 CPU: 54104.1, 0.00851464/step Wall: 54104.1, 0.00851464/step, 6.3032 hours remaining, 3852.328125 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: 47335000 1813.1185 10387.1580 6903.5336 97.8483 -67971.2736 -490.7955 0.0000 0.0000 22027.6824 -27232.7282 311.2843 -49260.4106 -27051.1403 310.3117 363.5190 376.0868 310461.0583 14.4819 14.0277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47335000 PRESSURE: 47335500 -46.9545 555.15 261.494 555.15 -86.683 176.848 261.494 176.848 9.42574 GPRESSURE: 47335500 -44.6374 557.136 265.515 476.222 8.70939 77.4415 117.018 328.596 -30.6198 PRESSAVG: 47335500 -32.28 3.4982 -30.5939 3.4982 14.1614 47.5333 -30.5939 47.5333 27.0838 GPRESSAVG: 47335500 -30.3123 3.51797 -32.0433 3.86666 12.7143 46.9021 -32.2721 46.7589 25.2009 TIMING: 47335500 CPU: 54108.3, 0.00849512/step Wall: 54108.3, 0.00849512/step, 6.28757 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47335500 1878.7671 10368.3133 6886.9343 83.5329 -67684.3049 -647.5254 0.0000 0.0000 21972.0930 -27142.1897 310.4987 -49114.2827 -26972.4052 310.5917 -41.4039 -22.1826 310904.0400 2.9884 2.5343 PRESSURE: 47336000 -378.399 65.0422 -201.113 65.0422 -879.916 130.403 -201.113 130.403 -291.783 GPRESSURE: 47336000 -227.035 173.094 -139.821 110.921 -812.575 -12.4924 -256.306 251.814 -457.782 PRESSAVG: 47336000 -28.1271 41.614 25.9864 41.614 -61.8405 -18.3555 25.9864 -18.3555 -25.9017 GPRESSAVG: 47336000 -26.7405 43.0215 26.7112 41.2652 -62.4263 -17.271 24.62 -19.9955 -25.635 TIMING: 47336000 CPU: 54112.6, 0.0084713/step Wall: 54112.6, 0.0084713/step, 6.26876 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47336000 1887.9831 10406.9087 6816.4136 76.8781 -67646.4047 -657.7008 0.0000 0.0000 22037.7476 -27078.1743 311.4265 -49115.9218 -26911.0004 312.1099 -516.6994 -499.1308 311368.4800 -38.6231 -38.2672 LDB: ============= START OF LOAD BALANCING ============== 54117.4 LDB: ============== END OF LOAD BALANCING =============== 54117.4 LDB: =============== DONE WITH MIGRATION ================ 54117.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54117.7 LDB: Largest compute 138 load 0.040749 is 13.6% of average load 0.298583 LDB: Average compute 0.010220 is 3.4% of average load 0.298583 LDB: TIME 54117.7 LOAD: AVG 0.298583 MAX 0.325478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54117.7 LOAD: AVG 0.298583 MAX 0.325478 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54117.7 LOAD: AVG 0.298583 MAX 0.314851 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54117.7 LDB: =============== DONE WITH MIGRATION ================ 54117.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47336500 -707.792 -125.009 -2.57473 -125.009 -410.743 66.2139 -2.57473 66.2139 -186.612 GPRESSURE: 47336500 -681.675 -228.325 90.1572 -12.186 -258.417 -38.0928 -45.1502 59.9642 -225.597 PRESSAVG: 47336500 -31.5232 46.7232 80.3517 46.7232 44.6876 32.5423 80.3517 32.5423 42.4571 GPRESSAVG: 47336500 -33.0784 44.2533 81.126 47.5655 45.4653 32.5072 80.0442 32.8136 41.792 TIMING: 47336500 CPU: 54116.8, 0.00852091/step Wall: 54116.8, 0.00852091/step, 6.30429 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47336500 1929.1109 10269.3984 6875.0295 92.8270 -67901.0804 -557.9336 0.0000 0.0000 22054.3531 -27238.2951 311.6612 -49292.6481 -27057.1584 311.4549 -435.0489 -388.5629 313073.3885 18.5405 18.0596 PRESSURE: 47337000 512.037 446.62 124.985 446.62 8.60092 289.369 124.985 289.369 -16.2109 GPRESSURE: 47337000 476.67 387.775 197.457 401.256 140.76 265.032 131.574 379.643 -58.7088 PRESSAVG: 47337000 37.9823 3.11117 -31.9998 3.11117 -28.806 2.44706 -31.9998 2.44706 -5.81546 GPRESSAVG: 47337000 38.8295 4.22782 -30.7225 3.74311 -29.9612 2.13213 -30.3755 3.21621 -5.13525 TIMING: 47337000 CPU: 54121.1, 0.00850099/step Wall: 54121.1, 0.00850099/step, 6.28837 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47337000 1854.8784 10344.5718 6805.5347 92.9488 -68084.1887 -408.7469 0.0000 0.0000 22003.3695 -27391.6323 310.9407 -49395.0018 -27211.3443 310.2168 168.1423 186.2402 311264.7951 1.1203 1.2444 PRESSURE: 47337500 95.0938 -329.764 285.045 -329.764 -274.063 357.805 285.045 357.805 331.155 GPRESSURE: 47337500 189.674 -276.126 266.242 -371.643 -262.674 173.715 415.715 427.096 307.498 PRESSAVG: 47337500 -10.1739 54.0232 64.4719 54.0232 -4.07005 -18.7427 64.4719 -18.7427 -3.83676 GPRESSAVG: 47337500 -8.52969 56.1783 64.5335 55.2734 -2.21789 -21.2335 63.6383 -16.9565 -5.26556 TIMING: 47337500 CPU: 54125.4, 0.00853054/step Wall: 54125.4, 0.00853054/step, 6.30904 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47337500 1846.5167 10308.7432 6827.4106 78.2591 -67837.7240 -557.2074 0.0000 0.0000 22054.6115 -27279.3903 311.6649 -49334.0018 -27105.4783 310.5975 50.7285 78.1662 312050.1827 -6.0269 -5.3377 LDB: ============= START OF LOAD BALANCING ============== 54131 LDB: ============== END OF LOAD BALANCING =============== 54131 LDB: =============== DONE WITH MIGRATION ================ 54131 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54131.4 LDB: Largest compute 138 load 0.040041 is 13.3% of average load 0.300435 LDB: Average compute 0.010247 is 3.4% of average load 0.300435 LDB: TIME 54131.4 LOAD: AVG 0.300435 MAX 0.330071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54131.4 LOAD: AVG 0.300435 MAX 0.330071 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54131.4 LOAD: AVG 0.300435 MAX 0.315222 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54131.4 LDB: =============== DONE WITH MIGRATION ================ 54131.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47338000 79.0207 -354.819 -307.987 -354.819 211.631 -156.093 -307.987 -156.093 549.67 GPRESSURE: 47338000 38.6072 -476.918 -185.269 -239.973 287.022 -228.872 -219.566 -34.8762 509.843 PRESSAVG: 47338000 63.6858 18.1472 46.8696 18.1472 -20.9434 2.37467 46.8696 2.37467 -4.37899 GPRESSAVG: 47338000 63.2988 16.3612 46.9645 18.3181 -20.8126 5.2839 47.4748 -1.02113 -2.86087 TIMING: 47338000 CPU: 54129.7, 0.0086308/step Wall: 54129.7, 0.0086308/step, 6.382 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47338000 1851.3210 10533.1408 6779.8588 90.6908 -67943.2652 -491.9287 0.0000 0.0000 21601.8862 -27578.2963 305.2672 -49180.1825 -27403.6956 309.9057 280.1074 278.4910 311147.3936 12.7878 13.2084 PRESSURE: 47338500 59.1661 514.424 416.046 514.424 161.431 438.836 416.046 438.836 -349.242 GPRESSURE: 47338500 30.532 494.254 544.658 300.546 182.611 341.312 398.166 492.172 -314.312 PRESSAVG: 47338500 12.0354 -15.9828 -22.396 -15.9828 71.4368 15.1584 -22.396 15.1584 4.07139 GPRESSAVG: 47338500 9.96208 -14.3426 -21.7244 -15.7574 72.5909 15.319 -20.8017 17.4301 3.42616 TIMING: 47338500 CPU: 54133.9, 0.00845929/step Wall: 54133.9, 0.00845929/step, 6.254 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47338500 1830.6917 10321.0216 6890.7999 84.1993 -67880.6707 -570.4521 0.0000 0.0000 21875.8018 -27448.6085 309.1380 -49324.4103 -27273.8800 308.9020 -42.8818 -33.7229 313105.7146 29.1812 28.6597 PRESSURE: 47339000 -32.5659 9.43666 20.8831 9.43666 620.069 270.279 20.8831 270.279 323.252 GPRESSURE: 47339000 108.37 161.507 54.0275 175.857 565.8 434.198 224.829 245.676 299.832 PRESSAVG: 47339000 -37.7374 31.1512 28.4436 31.1512 47.1706 -21.6635 28.4436 -21.6635 5.54386 GPRESSAVG: 47339000 -37.966 33.5265 28.5858 29.8864 47.2069 -21.3064 28.4387 -24.5603 5.52523 TIMING: 47339000 CPU: 54138.2, 0.00851642/step Wall: 54138.2, 0.00851642/step, 6.29505 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47339000 1884.1511 10316.5104 6890.4402 83.1180 -68217.8515 -373.6898 0.0000 0.0000 21881.0017 -27536.3200 309.2115 -49417.3217 -27359.4366 308.9516 303.5849 324.6674 312015.0812 4.9924 4.9221 PRESSURE: 47339500 363.934 1.66475 -328.065 1.66475 478.212 -198.639 -328.065 -198.639 197.514 GPRESSURE: 47339500 363.664 -169.175 -593.757 -89.6603 483.252 -135.757 -348.918 -122.393 255.067 PRESSAVG: 47339500 -26.5793 57.6533 24.5831 57.6533 -39.7236 -9.16019 24.5831 -9.16019 17.2721 GPRESSAVG: 47339500 -26.3091 58.8497 24.9703 56.7299 -38.6159 -10.002 24.7728 -6.89653 17.3295 TIMING: 47339500 CPU: 54142.4, 0.00851987/step Wall: 54142.4, 0.00851987/step, 6.29642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47339500 1813.5145 10331.7205 6843.0979 82.9855 -68013.5631 -404.3711 0.0000 0.0000 21955.3777 -27391.2383 310.2625 -49346.6160 -27221.9331 309.7014 346.5532 367.3276 311196.3706 -16.3436 -15.8652 LDB: ============= START OF LOAD BALANCING ============== 54144.7 LDB: ============== END OF LOAD BALANCING =============== 54144.7 LDB: =============== DONE WITH MIGRATION ================ 54144.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54145 LDB: Largest compute 130 load 0.041885 is 14.0% of average load 0.298147 LDB: Average compute 0.010203 is 3.4% of average load 0.298147 LDB: TIME 54145 LOAD: AVG 0.298147 MAX 0.320993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54145 LOAD: AVG 0.298147 MAX 0.320993 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54145 LOAD: AVG 0.298147 MAX 0.314259 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54145 LDB: =============== DONE WITH MIGRATION ================ 54145 Info: useSync: 1 useProxySync: 0 PRESSURE: 47340000 371.38 -132.328 94.6269 -132.328 121.259 -87.6624 94.6269 -87.6624 -593.072 GPRESSURE: 47340000 411.189 -95.7258 200.325 9.46999 -9.21182 -118.131 -106.284 -15.2549 -440.769 PRESSAVG: 47340000 65.7467 9.67386 73.4896 9.67386 -47.6626 17.8376 73.4896 17.8376 13.4868 GPRESSAVG: 47340000 68.218 7.22726 74.5851 10.8306 -48.5853 17.4978 71.8117 17.612 12.0702 TIMING: 47340000 CPU: 54146.7, 0.00855863/step Wall: 54146.7, 0.00855862/step, 6.32387 hours remaining, 3852.328125 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: 47340000 1845.2690 10404.1323 6797.3493 80.7022 -67711.4126 -557.5483 0.0000 0.0000 21897.2908 -27244.2172 309.4417 -49141.5080 -27070.3338 310.0014 -33.4776 -12.9305 311919.2289 10.5236 10.5676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47340000 WRITING COORDINATES TO DCD FILE AT STEP 47340000 WRITING COORDINATES TO RESTART FILE AT STEP 47340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47340500 -207.86 -25.1117 -203.459 -25.1117 -448.426 450.011 -203.459 450.011 -157.257 GPRESSURE: 47340500 -232.134 -10.8886 -178.233 91.2693 -403.497 453.959 -196.613 279.861 -92.9362 PRESSAVG: 47340500 3.27288 -5.21215 -19.1836 -5.21215 29.0208 4.49637 -19.1836 4.49637 -2.029 GPRESSAVG: 47340500 1.37663 -4.12338 -19.786 -3.48587 29.2746 3.93206 -19.2992 3.22883 -1.69937 TIMING: 47340500 CPU: 54150.9, 0.00848915/step Wall: 54150.9, 0.00848915/step, 6.27136 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47340500 1893.3025 10377.4589 6822.9259 81.2205 -67669.0782 -646.6528 0.0000 0.0000 21853.9699 -27286.8534 308.8295 -49140.8233 -27120.2788 309.8779 -271.1810 -242.8555 312276.4472 10.0882 9.6506 PRESSURE: 47341000 406.361 -534.385 299.087 -534.385 76.078 209.994 299.087 209.994 -322.898 GPRESSURE: 47341000 365.508 -474.02 407.717 -281.148 15.8606 156.513 247.612 167.25 -237.657 PRESSAVG: 47341000 -14.1858 -0.649692 -13.8328 -0.649692 -15.804 29.5985 -13.8328 29.5985 33.4542 GPRESSAVG: 47341000 -16.7806 0.354401 -14.6209 -0.524859 -16.1457 32.0478 -12.3813 32.479 33.6201 TIMING: 47341000 CPU: 54155.1, 0.00841851/step Wall: 54155.1, 0.00841851/step, 6.21801 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47341000 1838.5172 10264.3693 6860.1600 84.3050 -67376.0640 -618.4857 0.0000 0.0000 21884.0692 -27063.1291 309.2548 -48947.1983 -26882.7555 310.1489 53.1803 47.9037 314452.7456 1.1548 0.2312 LDB: ============= START OF LOAD BALANCING ============== 54158.2 LDB: ============== END OF LOAD BALANCING =============== 54158.2 LDB: =============== DONE WITH MIGRATION ================ 54158.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54158.6 LDB: Largest compute 2869 load 0.038132 is 12.8% of average load 0.299008 LDB: Average compute 0.010188 is 3.4% of average load 0.299008 LDB: TIME 54158.6 LOAD: AVG 0.299008 MAX 0.32367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54158.6 LOAD: AVG 0.299008 MAX 0.32367 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54158.6 LOAD: AVG 0.299008 MAX 0.314296 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54158.6 LDB: =============== DONE WITH MIGRATION ================ 54158.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47341500 -106.747 -54.1554 -269.392 -54.1554 397.272 -318.546 -269.392 -318.546 -318.647 GPRESSURE: 47341500 -102.184 49.5498 -303.642 -168.05 305.256 -183.787 -42.1459 -123.262 -96.2388 PRESSAVG: 47341500 28.1818 6.19072 1.63984 6.19072 3.57114 -11.071 1.63984 -11.071 -27.0066 GPRESSAVG: 47341500 29.8171 5.36156 2.74454 7.3435 2.80291 -10.0442 2.88529 -11.4911 -25.5497 TIMING: 47341500 CPU: 54159.4, 0.00848389/step Wall: 54159.4, 0.00848389/step, 6.26512 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47341500 1873.0565 10288.5237 6830.6752 73.2187 -67653.5679 -542.1968 0.0000 0.0000 21903.1075 -27227.1832 309.5239 -49130.2907 -27057.5472 309.5552 -9.3743 35.6113 311904.0657 1.5821 2.3567 PRESSURE: 47342000 -377.411 167.526 143.194 167.526 546.559 -23.33 143.194 -23.33 604.89 GPRESSURE: 47342000 -195.185 32.5614 181.937 31.035 460.617 11.1229 175.942 100.152 549.982 PRESSAVG: 47342000 4.46496 7.80104 -14.9003 7.80104 38.5344 13.0818 -14.9003 13.0818 -2.8116 GPRESSAVG: 47342000 5.71817 7.23262 -14.2842 9.60563 37.739 14.9409 -13.4414 14.0229 -3.98503 TIMING: 47342000 CPU: 54163.6, 0.00850191/step Wall: 54163.6, 0.00850191/step, 6.27724 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47342000 1851.6225 10441.0383 6880.3252 81.3040 -67934.8724 -430.8628 0.0000 0.0000 21905.7764 -27205.6689 309.5616 -49111.4453 -27029.5834 310.4767 258.0127 271.8048 311458.4236 13.3959 13.1574 PRESSURE: 47342500 83.4904 -120.95 -209.786 -120.95 3.46792 -161.304 -209.786 -161.304 -301.636 GPRESSURE: 47342500 -9.97274 17.5868 -168.975 -184.291 88.6563 -269.865 -154.07 -241.989 -255.086 PRESSAVG: 47342500 2.40214 14.7475 21.0608 14.7475 -36.1859 8.89026 21.0608 8.89026 19.184 GPRESSAVG: 47342500 2.26348 15.8655 18.6404 13.491 -34.6071 7.58406 22.5952 9.7337 18.5633 TIMING: 47342500 CPU: 54167.9, 0.00854333/step Wall: 54167.9, 0.00854333/step, 6.30664 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47342500 1846.9443 10285.5808 6886.0450 86.7643 -67525.4220 -720.4053 0.0000 0.0000 21967.9297 -27172.5632 310.4399 -49140.4929 -27008.4713 310.3318 -71.5593 -58.8007 311765.4818 -4.8666 -4.5934 LDB: ============= START OF LOAD BALANCING ============== 54171.9 LDB: ============== END OF LOAD BALANCING =============== 54171.9 LDB: =============== DONE WITH MIGRATION ================ 54171.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54172.2 LDB: Largest compute 2960 load 0.040681 is 13.7% of average load 0.296469 LDB: Average compute 0.010203 is 3.4% of average load 0.296469 LDB: TIME 54172.2 LOAD: AVG 0.296469 MAX 0.329655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54172.2 LOAD: AVG 0.296469 MAX 0.329655 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54172.2 LOAD: AVG 0.296469 MAX 0.311572 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54172.2 LDB: =============== DONE WITH MIGRATION ================ 54172.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47343000 -94.6482 75.6802 -91.0023 75.6802 -506.843 -73.6162 -91.0023 -73.6162 -255.563 GPRESSURE: 47343000 -20.2215 43.4667 -138.031 -11.9439 -544.245 -73.8899 -93.6795 -76.9439 -239.106 PRESSAVG: 47343000 -48.334 2.55173 -3.56756 2.55173 29.7443 0.854098 -3.56756 0.854098 -1.14856 GPRESSAVG: 47343000 -48.7946 0.405463 -2.19056 3.86256 29.6102 1.414 -3.09968 0.162356 -0.797463 TIMING: 47343000 CPU: 54172.2, 0.0085517/step Wall: 54172.2, 0.0085517/step, 6.31163 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47343000 1895.2073 10198.1737 6792.1921 81.4473 -67790.9509 -597.8545 0.0000 0.0000 22094.3466 -27327.4384 312.2264 -49421.7850 -27158.3145 310.1748 -285.6846 -267.8575 310561.7154 -6.5794 -6.6606 PRESSURE: 47343500 129.929 -121.313 -143.186 -121.313 -251.809 -156.685 -143.186 -156.685 -86.0432 GPRESSURE: 47343500 177.958 -85.5457 -211.959 -98.5211 -133.942 -119.235 -160.685 21.6365 -191.207 PRESSAVG: 47343500 -92.4118 -32.4885 3.37461 -32.4885 58.6577 -17.1028 3.37461 -17.1028 12.4586 GPRESSAVG: 47343500 -90.8102 -31.4804 3.30651 -31.1075 60.2568 -15.9354 3.87812 -17.4657 11.7915 TIMING: 47343500 CPU: 54176.4, 0.00849977/step Wall: 54176.4, 0.00849977/step, 6.27212 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47343500 1789.3510 10518.0347 6852.0879 73.0857 -67457.9560 -742.8056 0.0000 0.0000 22183.8867 -26784.3156 313.4917 -48968.2023 -26615.2681 311.7933 -69.3078 -49.0636 312279.9691 -7.0985 -6.2540 PRESSURE: 47344000 789.588 -96.1791 214.827 -96.1791 248.466 75.2687 214.827 75.2687 -379.706 GPRESSURE: 47344000 726.319 -81.8149 291.526 -156.91 156.916 -52.5653 -75.831 -25.9299 -254.141 PRESSAVG: 47344000 4.07859 17.7635 -23.721 17.7635 -7.37323 -22.838 -23.721 -22.838 -38.7416 GPRESSAVG: 47344000 3.18047 16.7578 -22.3485 21.1017 -8.69397 -22.8776 -25.2169 -22.1005 -37.3635 TIMING: 47344000 CPU: 54180.7, 0.00850583/step Wall: 54180.7, 0.00850583/step, 6.27541 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47344000 1866.9746 10423.5661 6848.4824 93.7695 -67785.0476 -588.5541 0.0000 0.0000 22106.6543 -27034.1549 312.4003 -49140.8092 -26864.1432 312.7602 219.4490 209.6978 310840.7029 -14.0121 -14.2923 LDB: ============= START OF LOAD BALANCING ============== 54185.5 LDB: ============== END OF LOAD BALANCING =============== 54185.5 LDB: =============== DONE WITH MIGRATION ================ 54185.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54185.8 LDB: Largest compute 952 load 0.038818 is 13.0% of average load 0.298785 LDB: Average compute 0.010177 is 3.4% of average load 0.298785 LDB: TIME 54185.8 LOAD: AVG 0.298785 MAX 0.323163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54185.8 LOAD: AVG 0.298785 MAX 0.323163 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54185.8 LOAD: AVG 0.298785 MAX 0.314659 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54185.8 LDB: =============== DONE WITH MIGRATION ================ 54185.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47344500 454.777 -256.169 -305.721 -256.169 355.038 29.8851 -305.721 29.8851 707.748 GPRESSURE: 47344500 495.482 -143.945 -239.267 -165.872 398.424 205.996 -151.333 -119.665 717.384 PRESSAVG: 47344500 19.6047 21.5324 -97.7187 21.5324 -44.479 -3.5005 -97.7187 -3.5005 -5.61573 GPRESSAVG: 47344500 18.4218 21.6538 -98.7613 22.0993 -45.682 -2.23437 -96.455 -4.29328 -6.16942 TIMING: 47344500 CPU: 54185, 0.00852108/step Wall: 54185, 0.00852108/step, 6.28548 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47344500 1827.5598 10386.1016 6801.5379 88.0833 -67677.4328 -487.6506 0.0000 0.0000 21904.9404 -27156.8604 309.5498 -49061.8007 -26993.3297 310.6354 505.8542 537.0965 312579.7075 -10.1633 -11.1432 WRITING COORDINATES TO DCD FILE AT STEP 47345000 WRITING COORDINATES TO RESTART FILE AT STEP 47345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47345000 15.2593 -22.8422 -60.4644 -22.8422 104.955 273.458 -60.4644 273.458 49.9694 GPRESSURE: 47345000 -55.8471 -184.256 -50.9538 -5.31562 123.989 269.86 -83.3031 57.3394 212.749 PRESSAVG: 47345000 15.8835 13.4883 -43.2292 13.4883 -3.56303 64.288 -43.2292 64.288 21.8626 GPRESSAVG: 47345000 15.9132 14.5999 -42.7176 12.3348 -3.15675 63.527 -43.2679 66.4452 21.877 TIMING: 47345000 CPU: 54189.2, 0.00856119/step Wall: 54189.2, 0.00856119/step, 6.31388 hours remaining, 3852.328125 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: 47345000 1916.6260 10328.7226 6813.0517 70.7158 -67626.1312 -537.6707 0.0000 0.0000 21885.6857 -27149.0001 309.2777 -49034.6858 -26979.2338 309.5979 56.7278 93.6304 311696.4983 11.3943 11.5445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47345000 PRESSURE: 47345500 -313.142 -167.027 5.03091 -167.027 260.726 313.752 5.03091 313.752 122.548 GPRESSURE: 47345500 -249.966 -158.511 -147.409 -280.814 248.163 337.514 27.3141 56.7903 186.609 PRESSAVG: 47345500 1.84074 22.8472 -28.0902 22.8472 -38.5422 58.2336 -28.0902 58.2336 -22.0916 GPRESSAVG: 47345500 2.26617 21.4259 -28.0738 22.8994 -37.1211 58.9855 -29.1769 56.8017 -23.1791 TIMING: 47345500 CPU: 54193.5, 0.00850106/step Wall: 54193.5, 0.00850106/step, 6.26835 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47345500 1850.1606 10445.7249 6790.7264 79.5873 -67612.7252 -702.1451 0.0000 0.0000 21971.6088 -27177.0623 310.4919 -49148.6711 -27005.7419 310.8501 23.3770 61.6021 310980.3143 -19.5977 -19.3447 LDB: ============= START OF LOAD BALANCING ============== 54199.1 LDB: ============== END OF LOAD BALANCING =============== 54199.1 LDB: =============== DONE WITH MIGRATION ================ 54199.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54199.5 LDB: Largest compute 952 load 0.044579 is 15.0% of average load 0.298054 LDB: Average compute 0.010183 is 3.4% of average load 0.298054 LDB: TIME 54199.5 LOAD: AVG 0.298054 MAX 0.323169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54199.5 LOAD: AVG 0.298054 MAX 0.323169 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54199.5 LOAD: AVG 0.298054 MAX 0.313635 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54199.5 LDB: =============== DONE WITH MIGRATION ================ 54199.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47346000 335.892 23.6051 -18.1739 23.6051 3.36898 28.0691 -18.1739 28.0691 132.818 GPRESSURE: 47346000 351.404 123.117 61.3841 41.5671 -30.3533 16.5061 -178.474 45.2313 201.4 PRESSAVG: 47346000 12.2808 -24.8819 -33.7833 -24.8819 12.1996 29.4763 -33.7833 29.4763 -6.83458 GPRESSAVG: 47346000 10.9441 -25.47 -35.4984 -25.3763 10.6581 28.447 -31.4183 28.0158 -4.86318 TIMING: 47346000 CPU: 54197.7, 0.00851987/step Wall: 54197.7, 0.00851987/step, 6.28104 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47346000 1865.3928 10294.2303 6876.8752 85.3578 -68000.0952 -427.1380 0.0000 0.0000 21979.8347 -27325.5426 310.6081 -49305.3773 -27152.8209 309.1033 157.3597 174.1502 310830.1838 5.8819 5.5797 PRESSURE: 47346500 -478.287 228.264 337.696 228.264 778.121 -86.7252 337.696 -86.7252 -631.402 GPRESSURE: 47346500 -348.841 209.986 387.758 319.028 760.161 -198.156 405.842 -145.168 -661.978 PRESSAVG: 47346500 -20.3665 1.69861 -17.8918 1.69861 26.8764 3.90107 -17.8918 3.90107 13.0237 GPRESSAVG: 47346500 -18.8108 -0.948016 -16.29 3.44661 25.2975 2.9717 -16.933 5.13034 12.2408 TIMING: 47346500 CPU: 54202, 0.00845937/step Wall: 54202, 0.00845937/step, 6.23526 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47346500 1888.2438 10304.3834 6852.0031 73.8575 -67893.5953 -450.0583 0.0000 0.0000 21995.4265 -27229.7393 310.8285 -49225.1657 -27048.8918 310.2306 -110.5227 -83.5525 311452.2290 6.5112 6.2425 PRESSURE: 47347000 -519.896 40.3223 283.311 40.3223 -25.4131 121.077 283.311 121.077 -62.5003 GPRESSURE: 47347000 -515.577 95.5637 348.724 13.615 69.949 131.414 120.762 -16.8928 -122.065 PRESSAVG: 47347000 -22.9242 26.606 -28.2543 26.606 -9.16914 37.5744 -28.2543 37.5744 -22.558 GPRESSAVG: 47347000 -20.6505 30.0277 -26.1978 23.2972 -10.2148 41.0914 -29.1383 37.3363 -24.2746 TIMING: 47347000 CPU: 54206.2, 0.00846577/step Wall: 54206.2, 0.00846577/step, 6.23881 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47347000 1828.1267 10335.9165 6779.6795 79.1370 -67862.8224 -558.8460 0.0000 0.0000 21889.7187 -27509.0898 309.3347 -49398.8085 -27333.9268 310.1300 -202.6033 -189.2312 311290.8377 -18.2171 -18.3800 PRESSURE: 47347500 394.579 -140.137 -101.664 -140.137 -319.447 -34.5336 -101.664 -34.5336 -423.389 GPRESSURE: 47347500 406.816 9.274 -36.9286 10.5935 -305.917 -80.1439 -189.828 -233.395 -376.13 PRESSAVG: 47347500 -34.4765 22.375 -42.1159 22.375 -4.36666 -28.1586 -42.1159 -28.1586 -13.9504 GPRESSAVG: 47347500 -34.7716 21.6665 -43.2025 22.4067 -3.40991 -28.3019 -40.8333 -28.9577 -13.1572 TIMING: 47347500 CPU: 54210.4, 0.0084546/step Wall: 54210.4, 0.0084546/step, 6.22939 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47347500 1850.4583 10310.3631 6865.9060 85.5898 -67896.5363 -676.4644 0.0000 0.0000 21930.8917 -27529.7917 309.9165 -49460.6834 -27358.0114 308.2557 -116.0857 -91.7439 310155.2427 -17.5978 -17.1129 LDB: ============= START OF LOAD BALANCING ============== 54212.7 LDB: ============== END OF LOAD BALANCING =============== 54212.7 LDB: =============== DONE WITH MIGRATION ================ 54212.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54213 LDB: Largest compute 754 load 0.040761 is 13.7% of average load 0.297643 LDB: Average compute 0.010222 is 3.4% of average load 0.297643 LDB: TIME 54213 LOAD: AVG 0.297643 MAX 0.32147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54213 LOAD: AVG 0.297643 MAX 0.32147 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54213 LOAD: AVG 0.297643 MAX 0.313512 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54213 LDB: =============== DONE WITH MIGRATION ================ 54213 Info: useSync: 1 useProxySync: 0 PRESSURE: 47348000 -8.63003 -327.003 -378.055 -327.003 -251.012 101.212 -378.055 101.212 -302.492 GPRESSURE: 47348000 -47.8649 -337.393 -573.177 -255.052 -322.579 0.825692 -151.739 151.803 -167.979 PRESSAVG: 47348000 24.8188 -23.3625 -81.3093 -23.3625 39.3264 -44.5581 -81.3093 -44.5581 9.57036 GPRESSAVG: 47348000 26.5624 -23.745 -81.1489 -21.7964 36.878 -42.5484 -81.6279 -42.83 8.96009 TIMING: 47348000 CPU: 54214.7, 0.008458/step Wall: 54214.7, 0.008458/step, 6.23073 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47348000 1883.3532 10318.8040 6848.8886 89.9356 -67833.3091 -690.6840 0.0000 0.0000 21976.2446 -27406.7672 310.5574 -49383.0118 -27225.8310 308.9795 -187.3778 -179.4746 311120.1538 24.5719 24.1335 PRESSURE: 47348500 606.645 -22.0553 27.8585 -22.0553 54.8066 -334.85 27.8585 -334.85 480.904 GPRESSURE: 47348500 592.106 -105.292 -91.4099 -197.663 164.806 -115.371 3.29766 -349.306 400.495 PRESSAVG: 47348500 -49.0847 -7.14554 -89.6023 -7.14554 16.9755 4.45263 -89.6023 4.45263 4.58154 GPRESSAVG: 47348500 -51.6143 -6.28214 -88.1355 -7.08757 18.3405 3.57079 -86.7374 1.35601 3.89117 TIMING: 47348500 CPU: 54218.9, 0.00841261/step Wall: 54218.9, 0.00841261/step, 6.19612 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47348500 1855.9198 10356.9370 6888.2707 79.3086 -68063.0056 -289.9668 0.0000 0.0000 21803.1780 -27369.3582 308.1117 -49172.5362 -27203.7446 309.7891 380.7849 385.8020 311705.3305 -9.1759 -9.7942 PRESSURE: 47349000 237.633 129.07 101.327 129.07 -364.274 315.442 101.327 315.442 378.784 GPRESSURE: 47349000 173.184 204.521 36.7546 -16.0589 -166.349 162.218 221.845 214.034 282.04 PRESSAVG: 47349000 5.2181 0.849591 -15.0332 0.849591 -51.71 16.1586 -15.0332 16.1586 4.54277 GPRESSAVG: 47349000 2.15944 -0.266508 -15.6068 0.0775166 -50.4193 16.2872 -13.7295 18.7965 5.50987 TIMING: 47349000 CPU: 54223.1, 0.00838476/step Wall: 54223.1, 0.00838476/step, 6.17445 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47349000 1841.3399 10295.1477 6824.5816 80.5570 -67941.3202 -489.2729 0.0000 0.0000 22068.3328 -27320.6342 311.8588 -49388.9669 -27145.5391 309.9754 84.0480 96.2917 311948.9530 -13.9831 -14.2500 LDB: ============= START OF LOAD BALANCING ============== 54226.1 LDB: ============== END OF LOAD BALANCING =============== 54226.1 LDB: =============== DONE WITH MIGRATION ================ 54226.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54226.5 LDB: Largest compute 754 load 0.039661 is 13.3% of average load 0.297561 LDB: Average compute 0.010197 is 3.4% of average load 0.297561 LDB: TIME 54226.5 LOAD: AVG 0.297561 MAX 0.321763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54226.5 LOAD: AVG 0.297561 MAX 0.321763 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54226.5 LOAD: AVG 0.297561 MAX 0.313809 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54226.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54226.5 PRESSURE: 47349500 -190.52 -158.519 -218.535 -158.519 -524.407 150.063 -218.535 150.063 -276.354 GPRESSURE: 47349500 -184.541 -220.149 -200.04 -117.003 -444.324 110.673 -231.113 206.503 -332.208 PRESSAVG: 47349500 13.2174 -29.5758 -20.6941 -29.5758 -11.9023 13.0594 -20.6941 13.0594 -23.5738 GPRESSAVG: 47349500 11.8178 -28.2313 -20.7401 -25.5438 -10.5143 11.4061 -22.5695 12.0215 -24.1857 TIMING: 47349500 CPU: 54227.2, 0.00837587/step Wall: 54227.2, 0.00837587/step, 6.16673 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47349500 1874.3040 10432.8533 6848.6490 77.4807 -67768.7072 -734.3234 0.0000 0.0000 21964.6009 -27305.1426 310.3929 -49269.7435 -27137.1041 309.8615 -330.4269 -320.3575 312245.3037 -7.4195 -7.6274 WRITING COORDINATES TO DCD FILE AT STEP 47350000 WRITING COORDINATES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47350000 -369.834 258.334 80.9619 258.334 -415.603 126.408 80.9619 126.408 -404.063 GPRESSURE: 47350000 -328.055 235.477 276.254 89.183 -376.862 101.383 35.4311 286.774 -417.144 PRESSAVG: 47350000 124.362 11.8245 -13.41 11.8245 -85.9428 14.2898 -13.41 14.2898 21.6976 GPRESSAVG: 47350000 124.423 13.5283 -12.7705 10.8648 -85.2962 16.5141 -9.08997 14.5994 22.8523 TIMING: 47350000 CPU: 54231.5, 0.00849618/step Wall: 54231.5, 0.00849618/step, 6.25413 hours remaining, 3852.328125 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: 47350000 1809.3000 10446.5691 6857.2596 93.0073 -68041.4880 -398.5285 0.0000 0.0000 21946.1853 -27287.6953 310.1326 -49233.8806 -27114.4547 310.2455 -396.5000 -374.0203 312588.8947 20.0388 20.6598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47350000 PRESSURE: 47350500 -328.01 -250.589 -158.647 -250.589 288.998 -37.5879 -158.647 -37.5879 -111.738 GPRESSURE: 47350500 -311.895 -217.75 -94.7293 -204.125 228.564 -179.856 -275.883 -190.715 -90.189 PRESSAVG: 47350500 -41.1717 -47.7604 -15.8181 -47.7604 18.1863 64.3819 -15.8181 64.3819 -26.2061 GPRESSAVG: 47350500 -40.4578 -45.5116 -15.1862 -47.5059 16.9204 64.5604 -17.9146 63.0502 -24.0813 TIMING: 47350500 CPU: 54235.7, 0.0084036/step Wall: 54235.7, 0.0084036/step, 6.18481 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47350500 1862.2083 10329.6059 6832.1931 81.4726 -67813.3695 -562.3474 0.0000 0.0000 21817.6409 -27452.5961 308.3161 -49270.2370 -27290.9816 308.6634 -50.2503 -57.8397 313577.2166 -16.3972 -15.8729 LDB: ============= START OF LOAD BALANCING ============== 54239.6 LDB: ============== END OF LOAD BALANCING =============== 54239.6 LDB: =============== DONE WITH MIGRATION ================ 54239.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54239.9 LDB: Largest compute 90 load 0.044238 is 15.0% of average load 0.295692 LDB: Average compute 0.010171 is 3.4% of average load 0.295692 LDB: TIME 54240 LOAD: AVG 0.295692 MAX 0.323285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54240 LOAD: AVG 0.295692 MAX 0.323285 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54240 LOAD: AVG 0.295692 MAX 0.311777 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54240 LDB: =============== DONE WITH MIGRATION ================ 54240 Info: useSync: 1 useProxySync: 0 PRESSURE: 47351000 -39.4202 116.205 -36.8198 116.205 500.567 250.093 -36.8198 250.093 -368.701 GPRESSURE: 47351000 -54.002 -18.3344 -254.252 180.419 542.516 188.37 -150.102 155.038 -363.712 PRESSAVG: 47351000 -6.28488 -96.8943 -44.6064 -96.8943 17.3467 18.7348 -44.6064 18.7348 41.3182 GPRESSAVG: 47351000 -6.51002 -97.1255 -43.4904 -94.3805 18.4224 18.2224 -47.7806 19.1084 41.5795 TIMING: 47351000 CPU: 54239.9, 0.00841895/step Wall: 54239.9, 0.00841895/step, 6.19495 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47351000 1833.5509 10387.3336 6858.9680 77.5377 -68148.3476 -397.9246 0.0000 0.0000 21989.2416 -27399.6405 310.7411 -49388.8821 -27236.1173 309.9237 30.8152 41.6006 311038.3838 17.4600 17.8306 PRESSURE: 47351500 -71.2979 -164.7 -15.3359 -164.7 -352.406 209.339 -15.3359 209.339 -280.637 GPRESSURE: 47351500 -243.371 -48.211 -111.07 -205.649 -324.159 387.909 -20.2497 243.7 -166.478 PRESSAVG: 47351500 57.3724 -60.9679 -24.8371 -60.9679 -54.7692 58.5431 -24.8371 58.5431 0.539666 GPRESSAVG: 47351500 56.4604 -59.0181 -25.2813 -61.3932 -56.3532 58.3771 -25.6377 58.7047 0.730056 TIMING: 47351500 CPU: 54244.1, 0.00840247/step Wall: 54244.1, 0.00840247/step, 6.18165 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47351500 1900.6349 10571.5840 6824.7715 83.1171 -67917.8566 -633.8406 0.0000 0.0000 21924.8552 -27246.7344 309.8312 -49171.5896 -27074.1237 310.0707 -234.7803 -244.6695 311815.9484 1.0476 0.2791 PRESSURE: 47352000 323.324 21.5427 -74.7843 21.5427 50.5997 28.5718 -74.7843 28.5718 -37.1465 GPRESSURE: 47352000 366.604 12.9229 -63.8288 201.798 74.3884 37.5075 -13.7905 -45.7764 -77.6863 PRESSAVG: 47352000 33.4774 31.8839 23.3163 31.8839 3.26431 21.5636 23.3163 21.5636 26.1419 GPRESSAVG: 47352000 33.3822 29.5679 23.4703 34.0413 2.48886 20.7093 24.7037 20.2204 24.1403 TIMING: 47352000 CPU: 54248.3, 0.00845229/step Wall: 54248.3, 0.00845229/step, 6.21713 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47352000 1842.8608 10399.7146 6890.8896 83.0830 -67967.1275 -550.4971 0.0000 0.0000 21784.9819 -27516.0947 307.8546 -49301.0767 -27345.8411 310.4257 112.2590 121.1019 311843.2836 20.9612 20.0038 LDB: ============= START OF LOAD BALANCING ============== 54253.1 LDB: ============== END OF LOAD BALANCING =============== 54253.1 LDB: =============== DONE WITH MIGRATION ================ 54253.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54253.4 LDB: Largest compute 754 load 0.040790 is 13.8% of average load 0.296274 LDB: Average compute 0.010220 is 3.4% of average load 0.296274 LDB: TIME 54253.4 LOAD: AVG 0.296274 MAX 0.331036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54253.5 LOAD: AVG 0.296274 MAX 0.331036 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54253.5 LOAD: AVG 0.296274 MAX 0.312276 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54253.5 LDB: =============== DONE WITH MIGRATION ================ 54253.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47352500 292.784 -14.0931 263.394 -14.0931 180.122 171.238 263.394 171.238 515.557 GPRESSURE: 47352500 267.519 173.333 251.935 -41.9821 276.815 105.044 158.552 126.895 582.581 PRESSAVG: 47352500 2.25899 -1.27186 3.93405 -1.27186 -2.54074 26.3778 3.93405 26.3778 -14.2916 GPRESSAVG: 47352500 1.66175 1.19686 4.77722 -4.78169 -2.56655 25.8266 3.78882 27.3538 -15.8339 TIMING: 47352500 CPU: 54252.6, 0.00846327/step Wall: 54252.6, 0.00846327/step, 6.22403 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47352500 1883.0657 10327.4179 6894.1459 76.8699 -67961.0212 -540.4216 0.0000 0.0000 21828.4588 -27491.4847 308.4690 -49319.9435 -27319.2359 308.7527 329.4876 375.6383 311749.5938 -4.8578 -5.5796 PRESSURE: 47353000 47.692 371.436 -194.726 371.436 273.438 -133.609 -194.726 -133.609 32.9052 GPRESSURE: 47353000 102.795 426.765 -146.673 218.233 216.994 -149.629 -263.404 -178.04 61.6556 PRESSAVG: 47353000 -0.0818881 1.6438 -42.1022 1.6438 -25.7502 30.3305 -42.1022 30.3305 35.1845 GPRESSAVG: 47353000 2.56012 -0.116215 -42.1141 2.4526 -25.3822 30.4141 -40.5429 28.0855 34.6163 TIMING: 47353000 CPU: 54256.8, 0.00851693/step Wall: 54256.8, 0.00851692/step, 6.2623 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47353000 1833.4184 10335.2284 6834.4712 77.7501 -67950.1228 -529.9041 0.0000 0.0000 21914.6759 -27484.4828 309.6874 -49399.1587 -27308.2566 309.7227 118.0116 127.1479 311074.0252 3.1175 3.9314 PRESSURE: 47353500 162.23 -177.598 4.27114 -177.598 -616.667 26.714 4.27114 26.714 -235.572 GPRESSURE: 47353500 122.563 -189.413 -53.6683 -259.503 -312.765 -0.192549 82.4569 -149.731 -353.822 PRESSAVG: 47353500 -3.20043 -69.4245 34.2724 -69.4245 51.5506 21.3593 34.2724 21.3593 -19.9754 GPRESSAVG: 47353500 -3.33503 -68.848 34.0541 -69.7899 50.8497 20.8737 35.4738 21.2994 -20.7115 TIMING: 47353500 CPU: 54261, 0.00844181/step Wall: 54261, 0.00844181/step, 6.20591 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47353500 1876.0705 10491.4404 6915.1700 74.1552 -67701.8360 -671.4183 0.0000 0.0000 21935.8290 -27080.5893 309.9863 -49016.4183 -26924.1651 310.2776 -230.0030 -181.3412 310825.6419 9.4583 8.9344 LDB: ============= START OF LOAD BALANCING ============== 54266.7 LDB: ============== END OF LOAD BALANCING =============== 54266.7 LDB: =============== DONE WITH MIGRATION ================ 54266.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54267 LDB: Largest compute 130 load 0.040985 is 13.8% of average load 0.296394 LDB: Average compute 0.010182 is 3.4% of average load 0.296394 LDB: TIME 54267 LOAD: AVG 0.296394 MAX 0.324255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54267 LOAD: AVG 0.296394 MAX 0.324255 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54267 LOAD: AVG 0.296394 MAX 0.311861 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54267 LDB: =============== DONE WITH MIGRATION ================ 54267 Info: useSync: 1 useProxySync: 0 PRESSURE: 47354000 18.6383 -109.732 220.283 -109.732 640.284 -52.683 220.283 -52.683 222.304 GPRESSURE: 47354000 100.317 -71.1293 179.327 -19.2644 719.139 113.758 93.7793 6.14143 75.2097 PRESSAVG: 47354000 -2.41839 -75.4608 2.55781 -75.4608 -2.48278 -41.2372 2.55781 -41.2372 -14.5307 GPRESSAVG: 47354000 -3.18089 -74.5606 2.3069 -75.2004 -2.32306 -41.5137 2.53288 -41.9293 -12.8773 TIMING: 47354000 CPU: 54265.3, 0.00845991/step Wall: 54265.3, 0.00845991/step, 6.21803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47354000 1875.3212 10402.0101 6884.5235 79.5487 -67691.9350 -439.5307 0.0000 0.0000 21870.0128 -27020.0494 309.0562 -48890.0622 -26842.6912 311.3049 293.7423 298.2219 311255.1930 -6.4773 -6.1271 PRESSURE: 47354500 129.934 -131.837 20.9528 -131.837 -52.2111 -16.0848 20.9528 -16.0848 -261.438 GPRESSURE: 47354500 195.005 -165.959 190.217 -61.2074 17.8118 47.2926 -43.656 37.0774 -317.143 PRESSAVG: 47354500 -2.23819 6.26327 70.3633 6.26327 -29.7512 -8.32076 70.3633 -8.32076 1.90524 GPRESSAVG: 47354500 -3.69994 7.95625 71.673 6.60084 -29.0867 -9.94212 70.8425 -6.25155 2.21273 TIMING: 47354500 CPU: 54269.5, 0.00842543/step Wall: 54269.5, 0.00842543/step, 6.19152 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47354500 1871.9740 10367.0732 6848.4089 71.3378 -67520.0711 -688.4656 0.0000 0.0000 22050.4574 -26999.2855 311.6061 -49049.7429 -26826.7850 311.6480 -61.2384 -34.7754 312003.7657 -10.0280 -10.1913 WRITING COORDINATES TO DCD FILE AT STEP 47355000 WRITING COORDINATES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47355000 27.0983 125.981 76.2057 125.981 141.062 -395.673 76.2057 -395.673 121.44 GPRESSURE: 47355000 132.94 75.9895 146.779 93.3527 129.626 -396.751 261.334 -254.717 89.0963 PRESSAVG: 47355000 17.4336 -10.9419 55.1565 -10.9419 -32.356 -20.5539 55.1565 -20.5539 33.466 GPRESSAVG: 47355000 15.5874 -10.7432 54.673 -9.67868 -34.5483 -19.8202 57.8531 -21.6512 35.4655 TIMING: 47355000 CPU: 54273.8, 0.00857828/step Wall: 54273.8, 0.00857828/step, 6.30265 hours remaining, 3852.328125 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: 47355000 1866.5760 10470.6940 6907.7654 87.2204 -67776.4124 -599.6672 0.0000 0.0000 21940.0324 -27103.7915 310.0457 -49043.8239 -26936.9773 311.8964 96.5336 117.2205 312217.3976 6.1812 5.5016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47355000 PRESSURE: 47355500 17.5428 -393.334 180.351 -393.334 644.814 -43.3252 180.351 -43.3252 -751.556 GPRESSURE: 47355500 -62.7101 -377.457 247.045 -451.338 615.593 -92.7471 228.615 36.4934 -648.53 PRESSAVG: 47355500 20.698 -17.0045 40.4942 -17.0045 -1.47647 -24.8004 40.4942 -24.8004 2.07929 GPRESSAVG: 47355500 19.5625 -13.9593 40.0301 -16.2474 -0.602274 -23.0437 39.2421 -24.0288 2.91863 TIMING: 47355500 CPU: 54278.1, 0.00855815/step Wall: 54278.1, 0.00855815/step, 6.28668 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47355500 1913.5912 10460.1147 6863.7015 84.8731 -67887.7715 -666.6009 0.0000 0.0000 22179.5995 -27052.4925 313.4311 -49232.0921 -26885.0885 311.3133 -29.7331 -31.8824 311057.4258 7.1003 7.2930 LDB: ============= START OF LOAD BALANCING ============== 54280.3 LDB: ============== END OF LOAD BALANCING =============== 54280.3 LDB: =============== DONE WITH MIGRATION ================ 54280.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54280.6 LDB: Largest compute 952 load 0.043444 is 14.6% of average load 0.296787 LDB: Average compute 0.010223 is 3.4% of average load 0.296787 LDB: TIME 54280.6 LOAD: AVG 0.296787 MAX 0.326855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54280.6 LOAD: AVG 0.296787 MAX 0.326855 PROXIES: TOTAL 1103 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54280.6 LOAD: AVG 0.296787 MAX 0.312881 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54280.6 LDB: =============== DONE WITH MIGRATION ================ 54280.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47356000 -92.0003 -266.403 45.1051 -266.403 -162.018 126.626 45.1051 126.626 -689.927 GPRESSURE: 47356000 -27.6679 -204.031 268.181 -260.98 -263.828 173.963 66.615 35.4432 -575.415 PRESSAVG: 47356000 92.6059 -28.5516 26.264 -28.5516 -50.8347 11.8336 26.264 11.8336 0.993878 GPRESSAVG: 47356000 94.5899 -29.7844 24.7267 -29.0614 -51.9465 11.7999 27.057 11.7172 1.42025 TIMING: 47356000 CPU: 54282.3, 0.00844501/step Wall: 54282.3, 0.00844501/step, 6.20239 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47356000 1914.9017 10378.5119 6872.9220 85.3144 -68029.4398 -613.3225 0.0000 0.0000 22014.6620 -27376.4503 311.1003 -49391.1123 -27196.5235 310.5906 -314.6484 -288.9705 310369.2768 14.2550 14.6879 PRESSURE: 47356500 -95.3362 -9.49487 -144.145 -9.49487 94.5909 -241.224 -144.145 -241.224 -188.501 GPRESSURE: 47356500 -179.198 42.6994 -290.847 -59.5004 79.1442 -206.617 -54.9937 -98.6993 -130.053 PRESSAVG: 47356500 69.0466 6.26136 14.2543 6.26136 -6.5039 1.04821 14.2543 1.04821 22.8267 GPRESSAVG: 47356500 67.1874 4.52324 17.7605 7.31442 -7.91972 -0.0389598 12.1075 -0.590679 22.7323 TIMING: 47356500 CPU: 54286.5, 0.00846052/step Wall: 54286.5, 0.00846052/step, 6.2126 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47356500 1856.1383 10306.6407 6953.8127 71.3876 -67872.6945 -716.5449 0.0000 0.0000 21690.9005 -27710.3596 306.5251 -49401.2600 -27540.1437 309.1437 -63.0821 -76.7023 311148.1669 28.4565 27.3333 PRESSURE: 47357000 545.857 215.455 -79.3219 215.455 -78.0963 164.46 -79.3219 164.46 288.594 GPRESSURE: 47357000 408.578 294.576 -95.5763 91.9449 37.9496 119.367 -111.068 76.6877 308.943 PRESSAVG: 47357000 -3.32018 -38.6377 33.7061 -38.6377 -40.8253 20.3133 33.7061 20.3133 9.697 GPRESSAVG: 47357000 -3.46233 -39.8781 31.1807 -41.5098 -38.8865 21.2724 36.6947 20.9952 8.95145 TIMING: 47357000 CPU: 54290.7, 0.00841523/step Wall: 54290.7, 0.00841523/step, 6.17818 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47357000 1877.6739 10423.7934 6842.0696 87.9002 -68071.3716 -575.0188 0.0000 0.0000 21867.9921 -27546.9612 309.0276 -49414.9533 -27378.2458 309.9223 252.1183 251.8236 309971.4127 -11.4828 -11.1325 LDB: ============= START OF LOAD BALANCING ============== 54293.8 LDB: ============== END OF LOAD BALANCING =============== 54293.8 LDB: =============== DONE WITH MIGRATION ================ 54293.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54294.1 LDB: Largest compute 138 load 0.041443 is 13.9% of average load 0.298087 LDB: Average compute 0.010241 is 3.4% of average load 0.298087 LDB: TIME 54294.1 LOAD: AVG 0.298087 MAX 0.322606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54294.1 LOAD: AVG 0.298087 MAX 0.322606 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54294.1 LOAD: AVG 0.298087 MAX 0.31316 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54294.1 LDB: =============== DONE WITH MIGRATION ================ 54294.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47357500 325.961 68.5361 -159.957 68.5361 -5.88647 -104.892 -159.957 -104.892 -338.672 GPRESSURE: 47357500 344.123 54.6902 -1.93963 98.2465 -44.9722 -139.276 -191.172 -311.225 -234.437 PRESSAVG: 47357500 -50.7719 -26.2233 4.6 -26.2233 -10.6784 -38.9231 4.6 -38.9231 13.7539 GPRESSAVG: 47357500 -51.6237 -27.0589 5.45019 -25.3828 -12.9284 -37.674 5.72749 -36.7966 14.3609 TIMING: 47357500 CPU: 54294.9, 0.00837402/step Wall: 54294.9, 0.00837402/step, 6.14676 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47357500 1883.9648 10386.6044 6902.5257 87.5286 -67995.2950 -548.3421 0.0000 0.0000 22006.0340 -27276.9796 310.9784 -49283.0136 -27104.4068 309.6824 -6.1991 21.5712 309784.9061 -15.8988 -16.7304 PRESSURE: 47358000 324.961 -368.193 316.213 -368.193 -423.328 33.5799 316.213 33.5799 -185.084 GPRESSURE: 47358000 211.819 -289.254 309.536 -395.515 -308.445 114.992 338.844 25.0788 -173.898 PRESSAVG: 47358000 43.6431 -39.5367 33.2744 -39.5367 5.50351 -12.9852 33.2744 -12.9852 26.9996 GPRESSAVG: 47358000 42.3508 -39.2347 32.8582 -41.812 5.85351 -13.5036 33.6494 -11.8658 27.6336 TIMING: 47358000 CPU: 54299.1, 0.00838172/step Wall: 54299.1, 0.00838172/step, 6.15125 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47358000 1863.4293 10312.5937 6843.1295 74.2049 -67721.7901 -671.5848 0.0000 0.0000 21932.8709 -27367.1465 309.9445 -49300.0174 -27194.4273 309.6728 -94.4834 -90.1744 310200.6189 25.3821 25.2793 PRESSURE: 47358500 36.5176 54.7436 294.546 54.7436 -140.74 36.3962 294.546 36.3962 93.9093 GPRESSURE: 47358500 117.341 43.196 194.317 -81.6802 -182.454 42.5743 314.143 -1.17869 86.8281 PRESSAVG: 47358500 -10.1332 -5.5279 17.5619 -5.5279 10.6443 -53.3494 17.5619 -53.3494 11.0753 GPRESSAVG: 47358500 -9.13145 -6.39912 17.6738 -6.18921 7.93088 -52.3566 18.6015 -52.8358 13.086 TIMING: 47358500 CPU: 54303.3, 0.00839318/step Wall: 54303.3, 0.00839318/step, 6.1585 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47358500 1891.3474 10438.1564 6887.1703 81.6770 -67871.8981 -684.5263 0.0000 0.0000 21863.2227 -27394.8507 308.9602 -49258.0734 -27224.1659 310.3814 -3.4377 7.2385 309366.8175 3.8621 3.9618 LDB: ============= START OF LOAD BALANCING ============== 54307.2 LDB: ============== END OF LOAD BALANCING =============== 54307.2 LDB: =============== DONE WITH MIGRATION ================ 54307.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54307.5 LDB: Largest compute 952 load 0.044126 is 14.8% of average load 0.298218 LDB: Average compute 0.010247 is 3.4% of average load 0.298218 LDB: TIME 54307.5 LOAD: AVG 0.298218 MAX 0.319809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54307.5 LOAD: AVG 0.298218 MAX 0.319809 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54307.6 LOAD: AVG 0.298218 MAX 0.31439 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54307.6 LDB: =============== DONE WITH MIGRATION ================ 54307.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47359000 322.278 119.14 -139.543 119.14 149.579 -197.345 -139.543 -197.345 -176.058 GPRESSURE: 47359000 247.264 104.274 102.952 -22.2506 129.871 -210.619 -300.713 -168.424 -35.8496 PRESSAVG: 47359000 40.6444 -32.2943 -1.42036 -32.2943 -13.3407 -26.0249 -1.42036 -26.0249 -4.3854 GPRESSAVG: 47359000 39.4339 -32.2167 -1.90695 -33.0748 -13.8798 -27.0531 1.12033 -23.4426 -4.81926 TIMING: 47359000 CPU: 54307.5, 0.00843364/step Wall: 54307.5, 0.00843364/step, 6.18701 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47359000 1854.2224 10375.8291 6840.9996 97.6383 -67613.0830 -763.2611 0.0000 0.0000 22020.9833 -27186.6713 311.1896 -49207.6546 -27010.0469 310.4261 98.5998 113.7617 310467.9684 7.6394 6.9116 PRESSURE: 47359500 559.104 -409.545 -68.3752 -409.545 614.773 -123.037 -68.3752 -123.037 995.256 GPRESSURE: 47359500 444.199 -526.178 -175.354 -576.148 770.459 -172.881 -153.42 -192.226 963.735 PRESSAVG: 47359500 83.2781 -92.1624 -6.27028 -92.1624 -14.6262 37.9804 -6.27028 37.9804 -8.03182 GPRESSAVG: 47359500 83.8606 -92.0508 -6.83059 -94.9562 -14.5076 36.6148 -7.07426 38.5587 -8.51117 TIMING: 47359500 CPU: 54311.7, 0.00838682/step Wall: 54311.7, 0.00838682/step, 6.1515 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47359500 1878.5332 10377.1477 6861.8622 72.3586 -68001.5746 -368.5028 0.0000 0.0000 22014.2139 -27165.9618 311.0940 -49180.1757 -26996.6733 311.0598 723.0444 726.1307 309788.5459 20.2067 20.2806 WRITING COORDINATES TO DCD FILE AT STEP 47360000 WRITING COORDINATES TO RESTART FILE AT STEP 47360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47360000 23.7198 35.1856 24.251 35.1856 -125.797 104.917 24.251 104.917 -454.891 GPRESSURE: 47360000 165.683 -35.3824 -62.3868 81.9294 -171.486 -13.3107 185.282 105.826 -467.739 PRESSAVG: 47360000 -4.59562 -72.2187 11.7717 -72.2187 22.8256 31.1166 11.7717 31.1166 -22.7785 GPRESSAVG: 47360000 -4.46885 -73.6087 12.1941 -70.4305 22.5822 31.0865 11.9529 32.9526 -22.4272 TIMING: 47360000 CPU: 54315.9, 0.0084693/step Wall: 54315.9, 0.0084693/step, 6.21082 hours remaining, 3852.328125 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: 47360000 1845.0917 10401.8369 6912.4927 71.9404 -67874.8541 -606.9207 0.0000 0.0000 22013.0103 -27237.4029 311.0770 -49250.4132 -27064.2103 311.7702 -185.6560 -157.8474 310329.1600 -1.5162 -1.4380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47360000 LDB: ============= START OF LOAD BALANCING ============== 54320.7 LDB: ============== END OF LOAD BALANCING =============== 54320.7 LDB: =============== DONE WITH MIGRATION ================ 54320.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54321 LDB: Largest compute 143 load 0.040131 is 13.4% of average load 0.298674 LDB: Average compute 0.010283 is 3.4% of average load 0.298674 LDB: TIME 54321 LOAD: AVG 0.298674 MAX 0.323814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54321 LOAD: AVG 0.298674 MAX 0.323814 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54321 LOAD: AVG 0.298674 MAX 0.314697 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54321 LDB: =============== DONE WITH MIGRATION ================ 54321 Info: useSync: 1 useProxySync: 0 PRESSURE: 47360500 -603.76 -112.684 318.19 -112.684 -188.738 -213.156 318.19 -213.156 197.436 GPRESSURE: 47360500 -467.277 -105.116 338.15 -72.4209 -220.412 -27.6105 181.363 -265.931 119.342 PRESSAVG: 47360500 -17.9545 -55.8986 -48.6796 -55.8986 10.6135 -2.83508 -48.6796 -2.83508 3.48546 GPRESSAVG: 47360500 -17.5862 -55.6167 -49.4635 -56.7653 11.3711 -4.027 -48.552 -4.98799 3.43399 TIMING: 47360500 CPU: 54320.2, 0.00844825/step Wall: 54320.2, 0.00844825/step, 6.19421 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47360500 1845.0519 10402.8490 6888.4957 88.5106 -67515.3263 -862.9967 0.0000 0.0000 21896.5920 -27256.8238 309.4318 -49153.4158 -27069.0150 310.8305 -198.3540 -189.4489 310193.3500 -1.2852 -0.9270 PRESSURE: 47361000 -523.238 9.29011 169.418 9.29011 -260.482 412.949 169.418 412.949 196.205 GPRESSURE: 47361000 -401.279 -130.559 110.038 69.6816 -293.209 368.994 144.414 264.184 135.951 PRESSAVG: 47361000 7.89237 -16.8508 -8.45726 -16.8508 38.4171 9.24695 -8.45726 9.24695 -12.4413 GPRESSAVG: 47361000 7.90282 -17.4088 -9.94255 -14.3453 37.6253 10.9559 -9.02336 8.98894 -9.70675 TIMING: 47361000 CPU: 54324.4, 0.00839832/step Wall: 54324.4, 0.00839832/step, 6.15643 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47361000 1857.4981 10467.3975 6881.1380 84.0621 -67543.4425 -720.8217 0.0000 0.0000 22029.9876 -26944.1809 311.3169 -48974.1685 -26768.0082 310.5026 -195.8381 -186.1792 310514.6155 11.2894 11.9404 PRESSURE: 47361500 -422.249 -335.911 24.3559 -335.911 -89.0869 158.14 24.3559 158.14 208.397 GPRESSURE: 47361500 -401.51 -306.886 -71.3676 -343.024 -163.477 227.427 16.2799 -3.30866 297.501 PRESSAVG: 47361500 -71.3876 -29.0492 16.154 -29.0492 46.6057 9.64881 16.154 9.64881 32.664 GPRESSAVG: 47361500 -71.5002 -29.893 17.8371 -29.8116 48.6483 11.0197 15.8737 9.68929 31.7976 TIMING: 47361500 CPU: 54328.6, 0.00838864/step Wall: 54328.6, 0.00838864/step, 6.14817 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47361500 1893.5458 10422.1816 6938.1841 80.5607 -67767.8036 -626.1853 0.0000 0.0000 21950.2990 -27109.2176 310.1908 -49059.5167 -26943.0271 311.3736 -100.9797 -89.1620 311662.4127 2.6274 2.9819 LDB: ============= START OF LOAD BALANCING ============== 54334.2 LDB: ============== END OF LOAD BALANCING =============== 54334.2 LDB: =============== DONE WITH MIGRATION ================ 54334.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54334.5 LDB: Largest compute 130 load 0.040303 is 13.6% of average load 0.296890 LDB: Average compute 0.010222 is 3.4% of average load 0.296890 LDB: TIME 54334.5 LOAD: AVG 0.29689 MAX 0.315016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54334.5 LOAD: AVG 0.29689 MAX 0.315016 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54334.5 LOAD: AVG 0.29689 MAX 0.31262 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54334.5 LDB: =============== DONE WITH MIGRATION ================ 54334.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47362000 634.178 16.7276 -7.76137 16.7276 173.096 164.157 -7.76137 164.157 -99.1743 GPRESSURE: 47362000 580.03 71.3687 37.3195 -64.3602 232.308 221.616 -161.126 317.601 -88.9939 PRESSAVG: 47362000 1.21201 -91.7538 -65.1859 -91.7538 -2.92406 1.47693 -65.1859 1.47693 -23.9001 GPRESSAVG: 47362000 2.46854 -89.3119 -66.2362 -90.5169 -4.27234 0.220878 -64.7035 1.28917 -24.0819 TIMING: 47362000 CPU: 54332.8, 0.00845331/step Wall: 54332.8, 0.00845331/step, 6.1944 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47362000 1845.3183 10190.7263 6895.9270 72.2849 -67870.5372 -554.4097 0.0000 0.0000 21850.4359 -27570.2544 308.7795 -49420.6904 -27395.4885 309.3337 236.0332 241.1147 309946.0630 -8.5374 -8.6286 PRESSURE: 47362500 -622.838 -122.387 398.414 -122.387 -311.423 2.5123 398.414 2.5123 -465.393 GPRESSURE: 47362500 -621.567 -73.644 367.323 -121.465 -218.234 -38.7828 108.423 69.4027 -468.307 PRESSAVG: 47362500 -12.8408 -42.3232 6.27282 -42.3232 12.2151 -25.3028 6.27282 -25.3028 -24.1485 GPRESSAVG: 47362500 -14.3198 -43.6009 5.99267 -41.4282 10.8817 -23.4909 6.82846 -25.698 -21.6876 TIMING: 47362500 CPU: 54337, 0.00835241/step Wall: 54337, 0.00835241/step, 6.1193 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47362500 1874.5952 10285.8032 6896.0393 82.3805 -67511.9090 -835.6417 0.0000 0.0000 21917.1207 -27291.6119 309.7219 -49208.7326 -27113.2571 309.4331 -466.5515 -436.0361 311567.2349 -8.2580 -8.3752 PRESSURE: 47363000 -134.41 -322.906 44.9037 -322.906 -471.326 -69.8029 44.9037 -69.8029 1105.89 GPRESSURE: 47363000 -140.178 -313.843 -23.3255 -263.816 -405.98 -4.52268 148.722 -17.9893 1066.37 PRESSAVG: 47363000 -24.2133 -55.0646 15.437 -55.0646 58.8875 -18.6638 15.437 -18.6638 21.2872 GPRESSAVG: 47363000 -23.0253 -52.1162 14.7516 -55.7308 57.0999 -17.3289 18.0597 -18.4079 18.0548 TIMING: 47363000 CPU: 54341.1, 0.0083372/step Wall: 54341.1, 0.0083372/step, 6.107 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47363000 1861.9312 10344.1840 6815.1904 90.6485 -67509.7294 -710.8835 0.0000 0.0000 21934.5450 -27174.1137 309.9681 -49108.6586 -27004.6021 310.9414 166.7195 173.4034 311197.8090 18.6538 17.3764 PRESSURE: 47363500 -28.428 26.2874 -389.908 26.2874 541.318 -129.475 -389.908 -129.475 753.623 GPRESSURE: 47363500 109.071 -72.2331 -336.594 -190.836 595.674 -68.5349 -342.245 -124.97 605.375 PRESSAVG: 47363500 -12.7922 -1.60745 13.5993 -1.60745 11.631 37.1719 13.5993 37.1719 -2.29108 GPRESSAVG: 47363500 -12.1726 -3.33828 13.3463 -3.37849 12.2247 36.8188 12.3974 36.4423 -2.69493 TIMING: 47363500 CPU: 54345.3, 0.00836253/step Wall: 54345.3, 0.00836253/step, 6.12439 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47363500 1888.6242 10344.8439 6822.8551 76.3144 -67655.6682 -505.7047 0.0000 0.0000 22027.7394 -27000.9960 311.2851 -49028.7354 -26820.9454 311.5612 422.1710 436.7068 311020.2682 -1.1508 -0.8810 LDB: ============= START OF LOAD BALANCING ============== 54347.5 LDB: ============== END OF LOAD BALANCING =============== 54347.5 LDB: =============== DONE WITH MIGRATION ================ 54347.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54347.9 LDB: Largest compute 952 load 0.042153 is 14.2% of average load 0.297712 LDB: Average compute 0.010228 is 3.4% of average load 0.297712 LDB: TIME 54347.9 LOAD: AVG 0.297712 MAX 0.320253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54347.9 LOAD: AVG 0.297712 MAX 0.320253 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54347.9 LOAD: AVG 0.297712 MAX 0.31293 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54347.9 LDB: =============== DONE WITH MIGRATION ================ 54347.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47364000 -482.535 59.6553 371.764 59.6553 -2.54566 138.091 371.764 138.091 -17.8879 GPRESSURE: 47364000 -509.248 185.672 435.027 -3.00481 136.512 -27.7354 248.154 -33.8198 -74.3878 PRESSAVG: 47364000 41.9913 -36.1017 -16.7867 -36.1017 51.8091 -61.4883 -16.7867 -61.4883 -8.79847 GPRESSAVG: 47364000 40.1914 -35.5768 -16.0218 -35.4606 52.9132 -63.7413 -16.8688 -58.9847 -8.94837 TIMING: 47364000 CPU: 54349.5, 0.00844473/step Wall: 54349.5, 0.00844473/step, 6.18342 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47364000 1848.8184 10337.5417 6869.5661 73.3860 -67717.9842 -680.5015 0.0000 0.0000 21833.7746 -27435.3989 308.5441 -49269.1735 -27257.7619 310.3047 -167.6563 -149.0413 310801.9226 28.3340 28.0521 PRESSURE: 47364500 -405.533 178.26 -378.354 178.26 -325.857 158.752 -378.354 158.752 334.254 GPRESSURE: 47364500 -413.614 165.195 -372.027 150.113 -14.6945 98.8097 -342.728 38.5782 68.3145 PRESSAVG: 47364500 -44.9225 15.8919 -43.1247 15.8919 93.3054 0.855484 -43.1247 0.855485 -17.1556 GPRESSAVG: 47364500 -43.8313 15.0017 -42.3985 15.4098 94.4506 2.70594 -44.3319 -0.969348 -17.4916 TIMING: 47364500 CPU: 54353.7, 0.00840434/step Wall: 54353.7, 0.00840434/step, 6.15267 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47364500 1847.6796 10260.2571 6851.7031 75.0469 -67654.3900 -869.3696 0.0000 0.0000 22020.5492 -27468.5236 311.1835 -49489.0728 -27290.4176 309.5417 -132.3787 -119.9980 310809.3466 10.4091 11.0426 WRITING COORDINATES TO DCD FILE AT STEP 47365000 WRITING COORDINATES TO RESTART FILE AT STEP 47365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47365000 -374.713 131.233 312.961 131.233 -211.123 -126.288 312.961 -126.288 -384.981 GPRESSURE: 47365000 -300.04 133.788 354.379 150.377 -153.699 -102.595 233.197 -20.9013 -394.55 PRESSAVG: 47365000 -83.1126 73.4057 -39.3396 73.4057 16.2331 -12.332 -39.3396 -12.332 -28.9521 GPRESSAVG: 47365000 -84.5465 70.87 -40.2693 75.8231 15.4686 -11.6273 -38.8813 -13.1276 -29.0126 TIMING: 47365000 CPU: 54357.9, 0.00842386/step Wall: 54357.9, 0.00842386/step, 6.1658 hours remaining, 3852.328125 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: 47365000 1918.6812 10322.7946 6867.6386 77.3287 -67577.4407 -724.6707 0.0000 0.0000 21939.9047 -27175.7636 310.0439 -49115.6683 -27003.8310 309.8889 -323.6059 -282.7629 311217.0737 -31.9439 -32.6968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47365000 LDB: ============= START OF LOAD BALANCING ============== 54361 LDB: ============== END OF LOAD BALANCING =============== 54361 LDB: =============== DONE WITH MIGRATION ================ 54361 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54361.4 LDB: Largest compute 143 load 0.040382 is 13.6% of average load 0.297625 LDB: Average compute 0.010256 is 3.4% of average load 0.297625 LDB: TIME 54361.4 LOAD: AVG 0.297625 MAX 0.323452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54361.4 LOAD: AVG 0.297625 MAX 0.323452 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54361.4 LOAD: AVG 0.297625 MAX 0.313406 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54361.4 LDB: =============== DONE WITH MIGRATION ================ 54361.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47365500 402.717 159.483 296.065 159.483 -124.754 507.345 296.065 507.345 68.3355 GPRESSURE: 47365500 489.878 -113.353 299.764 214.021 -0.535755 362.728 212.533 437.988 -73.2967 PRESSAVG: 47365500 -28.8236 27.7201 57.1888 27.7201 8.42872 -21.5926 57.1888 -21.5926 -12.5544 GPRESSAVG: 47365500 -29.3075 27.7175 56.2665 27.4485 7.08573 -23.7753 56.5703 -21.9934 -12.376 TIMING: 47365500 CPU: 54362.2, 0.00843974/step Wall: 54362.2, 0.00843974/step, 6.17625 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47365500 1827.1911 10415.1674 6843.4774 75.6920 -67685.7244 -720.6977 0.0000 0.0000 21893.8110 -27351.0831 309.3925 -49244.8941 -27182.1971 310.1373 115.4329 138.6818 310728.9708 -10.9831 -11.5326 PRESSURE: 47366000 -134.39 10.1513 71.2572 10.1513 356.668 -4.87006 71.2572 -4.87006 -116.574 GPRESSURE: 47366000 -81.8007 -113.296 79.2736 -67.8763 287.938 216.381 -20.9458 -145.285 -107.456 PRESSAVG: 47366000 -21.2345 4.29627 -20.0434 4.29627 20.645 -66.9065 -20.0434 -66.9065 -25.0999 GPRESSAVG: 47366000 -19.1183 4.12307 -20.8976 5.00944 19.7292 -65.152 -18.7212 -66.7578 -23.0572 TIMING: 47366000 CPU: 54366.4, 0.00838485/step Wall: 54366.4, 0.00838485/step, 6.13492 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47366000 1875.2687 10330.0206 6840.3898 89.9336 -67691.8559 -644.9082 0.0000 0.0000 21987.5314 -27213.6199 310.7169 -49201.1513 -27043.0226 310.1667 35.2347 32.8936 311996.7873 -8.5631 -7.4821 PRESSURE: 47366500 384.998 7.78384 -618.53 7.78384 160.805 -52.775 -618.53 -52.775 195.03 GPRESSURE: 47366500 391.303 86.9698 -689.295 58.9136 193.01 -47.4215 -346.325 -260.397 208.929 PRESSAVG: 47366500 30.654 53.7139 -71.7698 53.7139 -20.6073 -40.5295 -71.7698 -40.5295 -16.999 GPRESSAVG: 47366500 31.4047 54.846 -70.1106 52.5591 -20.5988 -41.646 -72.0873 -38.1027 -17.2596 TIMING: 47366500 CPU: 54370.6, 0.00840391/step Wall: 54370.6, 0.00840391/step, 6.14769 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47366500 1846.6030 10395.7380 6850.8621 77.8453 -67624.2187 -630.7406 0.0000 0.0000 21797.8767 -27286.0343 308.0368 -49083.9110 -27117.5107 309.8889 246.9443 264.4139 311232.3204 -2.3174 -2.1512 LDB: ============= START OF LOAD BALANCING ============== 54374.5 LDB: ============== END OF LOAD BALANCING =============== 54374.5 LDB: =============== DONE WITH MIGRATION ================ 54374.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54374.8 LDB: Largest compute 952 load 0.040676 is 13.7% of average load 0.297526 LDB: Average compute 0.010240 is 3.4% of average load 0.297526 LDB: TIME 54374.8 LOAD: AVG 0.297526 MAX 0.32046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54374.8 LOAD: AVG 0.297526 MAX 0.32046 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54374.8 LOAD: AVG 0.297526 MAX 0.313569 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54374.8 LDB: =============== DONE WITH MIGRATION ================ 54374.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47367000 -24.6639 98.7803 -156.705 98.7803 -360.446 320.004 -156.705 320.004 189.753 GPRESSURE: 47367000 55.5869 15.5864 -221.488 51.83 -278.368 401.202 -181.096 273.266 177.427 PRESSAVG: 47367000 -7.54966 35.8519 -20.6069 35.8519 -7.4582 60.5949 -20.6069 60.5949 9.05308 GPRESSAVG: 47367000 -8.39567 32.4635 -22.2488 35.7917 -7.60888 59.9921 -20.6007 59.7503 7.45156 TIMING: 47367000 CPU: 54374.8, 0.0084492/step Wall: 54374.8, 0.0084492/step, 6.17965 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47367000 1818.7427 10212.3160 6867.8744 74.9606 -67495.1751 -708.7897 0.0000 0.0000 21901.4975 -27328.5736 309.5011 -49230.0712 -27157.0828 309.3480 -65.1189 -15.1182 311369.0871 -1.9849 -2.8510 PRESSURE: 47367500 80.172 121.714 -425.251 121.714 -414.511 61.05 -425.251 61.05 -490.941 GPRESSURE: 47367500 88.8862 193.407 -442.328 162.427 -428.486 -18.0091 -281.641 -57.1054 -432.339 PRESSAVG: 47367500 3.1 -24.11 -32.3194 -24.11 34.3585 -42.0802 -32.3194 -42.0802 -6.12723 GPRESSAVG: 47367500 3.74338 -23.2995 -29.5056 -24.6761 32.9499 -42.1902 -34.0813 -44.9939 -5.15935 TIMING: 47367500 CPU: 54379, 0.00848299/step Wall: 54379, 0.00848299/step, 6.20319 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47367500 1864.4770 10340.3232 6837.2424 73.3886 -67574.3678 -852.6526 0.0000 0.0000 22011.4466 -27300.1425 311.0549 -49311.5891 -27135.2423 309.9166 -275.0935 -257.3129 310805.2025 10.4438 10.5113 PRESSURE: 47368000 178.19 157.411 -312.121 157.411 -17.5994 62.2504 -312.121 62.2504 382.281 GPRESSURE: 47368000 359.215 199.829 -326.479 165.166 21.2805 39.7736 -323.302 93.3874 252.456 PRESSAVG: 47368000 18.2226 -4.07851 -22.4255 -4.07851 -7.49285 42.6833 -22.4255 42.6833 -8.5607 GPRESSAVG: 47368000 15.4764 -6.41278 -22.5683 -3.07619 -9.94412 42.2777 -20.2331 44.5841 -6.96282 TIMING: 47368000 CPU: 54383.2, 0.00840844/step Wall: 54383.2, 0.00840844/step, 6.1475 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47368000 1805.2721 10286.0288 6891.1202 88.4925 -67799.8103 -691.7657 0.0000 0.0000 21795.3464 -27625.3160 308.0010 -49420.6624 -27459.3903 309.0388 180.9571 210.9841 308990.9347 0.7230 -0.4769 LDB: ============= START OF LOAD BALANCING ============== 54388 LDB: ============== END OF LOAD BALANCING =============== 54388 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54388 LDB: ============= START OF LOAD BALANCING ============== 54388.3 LDB: Largest compute 754 load 0.040124 is 13.5% of average load 0.298026 LDB: Average compute 0.010256 is 3.4% of average load 0.298026 LDB: TIME 54388.3 LOAD: AVG 0.298026 MAX 0.32614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54388.3 LOAD: AVG 0.298026 MAX 0.32614 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54388.3 LOAD: AVG 0.298026 MAX 0.314121 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54388.3 LDB: =============== DONE WITH MIGRATION ================ 54388.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47368500 -275.338 222.902 -152.721 222.902 89.6213 194.706 -152.721 194.706 -264.192 GPRESSURE: 47368500 -252.05 292.456 -334.485 281.591 -19.4508 -45.0742 -193.868 111.41 -181.913 PRESSAVG: 47368500 41.2526 50.8623 -79.77 50.8623 -48.7714 -20.2778 -79.77 -20.2778 -29.6515 GPRESSAVG: 47368500 41.2505 50.0577 -81.6313 50.7786 -49.635 -19.6828 -79.7634 -19.3725 -29.9313 TIMING: 47368500 CPU: 54387.5, 0.0084536/step Wall: 54387.5, 0.0084536/step, 6.17935 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47368500 1911.6296 10346.5451 6857.9646 80.0349 -67671.2029 -803.6978 0.0000 0.0000 22036.2640 -27242.4624 311.4056 -49278.7264 -27069.2167 308.9905 -149.9697 -151.1377 309697.5617 -12.3901 -12.7719 PRESSURE: 47369000 -760.838 343.163 -135.528 343.163 13.3416 16.9281 -135.528 16.9281 -9.4263 GPRESSURE: 47369000 -695.929 399.3 -101.795 198.575 13.798 -48.9155 -214.176 192.428 57.0799 PRESSAVG: 47369000 -6.56783 4.2373 -31.5654 4.2373 -1.25419 67.5473 -31.5654 67.5473 14.841 GPRESSAVG: 47369000 -7.64577 3.80192 -32.7583 3.40232 -1.17247 64.1807 -32.0225 69.9365 14.4653 TIMING: 47369000 CPU: 54391.7, 0.00851919/step Wall: 54391.7, 0.00851919/step, 6.22611 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47369000 1932.7464 10310.6136 6886.3452 80.7139 -67684.7488 -691.2310 0.0000 0.0000 22019.8336 -27145.7271 311.1734 -49165.5607 -26976.8521 310.9373 -252.3075 -208.3504 310385.7597 2.3397 1.8824 PRESSURE: 47369500 141.846 224.399 -21.1148 224.399 -133.902 298.182 -21.1148 298.182 -295.715 GPRESSURE: 47369500 74.4131 126.439 182.808 -42.39 -98.6235 134.384 -66.3878 497.737 -178.79 PRESSAVG: 47369500 -54.0186 31.6928 -24.6613 31.6928 22.7626 9.89391 -24.6613 9.89391 -12.4459 GPRESSAVG: 47369500 -53.8826 31.0175 -24.6262 31.3365 23.082 11.3081 -23.0262 11.3386 -12.0427 TIMING: 47369500 CPU: 54395.9, 0.00846057/step Wall: 54395.9, 0.00846057/step, 6.18209 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47369500 1921.6976 10371.0710 6808.4557 75.5175 -67702.0669 -575.6681 0.0000 0.0000 22050.9867 -27050.0065 311.6136 -49100.9932 -26880.3064 311.1262 -95.9237 -67.6667 310765.6368 -14.5673 -14.2811 LDB: ============= START OF LOAD BALANCING ============== 54401.5 LDB: ============== END OF LOAD BALANCING =============== 54401.5 LDB: =============== DONE WITH MIGRATION ================ 54401.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54401.9 LDB: Largest compute 138 load 0.042697 is 14.3% of average load 0.298776 LDB: Average compute 0.010238 is 3.4% of average load 0.298776 LDB: TIME 54401.9 LOAD: AVG 0.298776 MAX 0.321887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54401.9 LOAD: AVG 0.298776 MAX 0.321887 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54401.9 LOAD: AVG 0.298776 MAX 0.314489 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54401.9 LDB: =============== DONE WITH MIGRATION ================ 54401.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47370000 WRITING COORDINATES TO RESTART FILE AT STEP 47370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47370000 -52.1478 138.258 251.719 138.258 -783.369 68.9469 251.719 68.9469 140.329 GPRESSURE: 47370000 -75.1457 260.335 170.561 147.452 -646.853 106.252 373.032 -142.068 91.7385 PRESSAVG: 47370000 8.68873 56.3221 -35.4149 56.3221 -19.1785 -34.6032 -35.4149 -34.6032 -0.332761 GPRESSAVG: 47370000 7.31803 56.5727 -35.305 56.5755 -17.9326 -35.5721 -35.7687 -33.1472 0.579876 TIMING: 47370000 CPU: 54400.2, 0.0084818/step Wall: 54400.2, 0.0084818/step, 6.19642 hours remaining, 3852.328125 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: 47370000 1854.9264 10354.2688 6842.4991 87.6181 -67480.2954 -768.6736 0.0000 0.0000 21748.9219 -27360.7347 307.3450 -49109.6565 -27187.4629 310.4524 -231.7293 -210.0868 310969.5543 -3.6075 -3.3449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47370000 PRESSURE: 47370500 -241.98 -217.319 90.1389 -217.319 238.366 -117.667 90.1389 -117.667 417.399 GPRESSURE: 47370500 -111.283 -314.351 -6.525 -100.226 196.49 -288.701 -225.687 -170.577 322.31 PRESSAVG: 47370500 21.7503 19.9539 16.0048 19.9539 29.8417 22.1127 16.0048 22.1127 -19.0128 GPRESSAVG: 47370500 21.2719 21.7478 15.9168 18.6804 27.1524 21.1475 12.7069 21.1949 -19.1264 TIMING: 47370500 CPU: 54404.4, 0.0084282/step Wall: 54404.4, 0.0084282/step, 6.1561 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47370500 1808.0721 10339.3785 6910.3637 86.0654 -67876.8873 -548.2680 0.0000 0.0000 22001.1346 -27280.1410 310.9091 -49281.2756 -27101.9373 309.4220 137.9284 135.8390 311444.9963 10.8597 9.7660 PRESSURE: 47371000 -391.195 186.515 225.864 186.515 20.7769 -91.9566 225.864 -91.9566 312.026 GPRESSURE: 47371000 -222.66 195.754 166.848 338.032 75.7514 -185.356 171.964 -173.338 181.609 PRESSAVG: 47371000 32.2838 55.9603 -34.2831 55.9603 0.787121 13.2723 -34.2831 13.2723 -29.4354 GPRESSAVG: 47371000 32.7791 53.2894 -32.8479 60.0866 0.368044 11.4581 -31.73 12.7329 -30.2114 TIMING: 47371000 CPU: 54408.6, 0.00846592/step Wall: 54408.6, 0.00846592/step, 6.18247 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47371000 1858.4192 10269.1899 6857.0567 86.6113 -67501.0713 -678.9111 0.0000 0.0000 22043.9495 -27064.7559 311.5142 -49108.7054 -26892.2934 310.4790 -19.4643 11.5668 311470.1199 1.2118 0.9786 PRESSURE: 47371500 -273.971 -53.9056 138.586 -53.9056 -1065.49 -407.974 138.586 -407.974 -1074.25 GPRESSURE: 47371500 -345.685 -184.297 66.5439 -77.7771 -1056.34 -266.833 85.6306 -393.854 -942.906 PRESSAVG: 47371500 11.3495 58.395 -23.5329 58.395 -8.6333 -18.7697 -23.5329 -18.7697 -17.1993 GPRESSAVG: 47371500 12.2122 58.1655 -22.8298 57.2428 -8.21144 -18.6082 -23.274 -18.9412 -17.0079 TIMING: 47371500 CPU: 54412.8, 0.00841442/step Wall: 54412.8, 0.00841442/step, 6.1437 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47371500 1906.2517 10363.3898 6841.9801 93.7096 -67845.0072 -533.3213 0.0000 0.0000 21967.1680 -27205.8293 310.4291 -49172.9973 -27035.4603 310.7557 -804.5712 -781.6441 312845.2150 -4.8277 -4.3357 LDB: ============= START OF LOAD BALANCING ============== 54415.1 LDB: ============== END OF LOAD BALANCING =============== 54415.1 LDB: =============== DONE WITH MIGRATION ================ 54415.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54415.4 LDB: Largest compute 138 load 0.042866 is 14.5% of average load 0.296246 LDB: Average compute 0.010174 is 3.4% of average load 0.296246 LDB: TIME 54415.4 LOAD: AVG 0.296246 MAX 0.31779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54415.4 LOAD: AVG 0.296246 MAX 0.31779 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54415.4 LOAD: AVG 0.296246 MAX 0.312471 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54415.4 LDB: =============== DONE WITH MIGRATION ================ 54415.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47372000 393.786 493.457 204.246 493.457 54.4719 260.999 204.246 260.999 -66.4783 GPRESSURE: 47372000 417.022 351.665 144.567 532.584 119.705 264.132 289.981 250.99 -101.264 PRESSAVG: 47372000 -14.1824 30.96 -58.1326 30.96 34.5077 4.23071 -58.1326 4.23071 -20.2672 GPRESSAVG: 47372000 -14.4173 31.2724 -59.8669 31.792 33.4835 2.62955 -57.4172 2.92105 -19.5077 TIMING: 47372000 CPU: 54417.1, 0.00844396/step Wall: 54417.1, 0.00844396/step, 6.16409 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47372000 1852.8088 10505.1660 6834.6083 79.4417 -67480.5697 -748.4284 0.0000 0.0000 21902.5018 -27054.4715 309.5153 -48956.9733 -26892.0733 310.3452 127.2597 145.1545 310831.3165 0.0194 -0.1472 PRESSURE: 47372500 -49.9795 221.038 164.915 221.038 -181.629 303.917 164.915 303.917 -27.2437 GPRESSURE: 47372500 18.4282 107.937 249.994 300.799 -138.734 435.306 7.57351 229.64 -104.556 PRESSAVG: 47372500 17.7742 -39.6236 -57.2946 -39.6236 6.80598 33.4278 -57.2946 33.4278 13.9387 GPRESSAVG: 47372500 15.7589 -37.1675 -57.9292 -39.5051 8.05972 33.8812 -57.7927 34.3159 14.7225 TIMING: 47372500 CPU: 54421.3, 0.00839795/step Wall: 54421.3, 0.00839795/step, 6.12934 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47372500 1851.8172 10393.6337 6834.2416 82.4479 -67693.5185 -672.2337 0.0000 0.0000 22025.4418 -27178.1700 311.2526 -49203.6118 -27003.8005 310.9427 -86.2840 -74.9538 311111.2551 12.8396 12.8470 PRESSURE: 47373000 -394.41 76.9742 186.5 76.9742 -119.544 -124.637 186.5 -124.637 -339.071 GPRESSURE: 47373000 -515.203 -53.5919 165.06 109.22 -45.9931 -269.391 -33.7335 -79.5902 -263.165 PRESSAVG: 47373000 -64.2027 36.6784 -61.7958 36.6784 61.2509 37.5149 -61.7958 37.5149 -27.1471 GPRESSAVG: 47373000 -63.2175 33.433 -61.4998 36.6316 60.948 34.5222 -61.2973 37.7715 -26.7779 TIMING: 47373000 CPU: 54425.5, 0.0084231/step Wall: 54425.5, 0.0084231/step, 6.14652 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47373000 1881.3171 10535.2289 6865.4669 80.4375 -67841.3667 -592.6094 0.0000 0.0000 21993.8575 -27077.6681 310.8063 -49071.5256 -26905.7894 311.2647 -284.3415 -274.7869 311350.3690 -10.0330 -9.6825 LDB: ============= START OF LOAD BALANCING ============== 54428.5 LDB: ============== END OF LOAD BALANCING =============== 54428.5 LDB: =============== DONE WITH MIGRATION ================ 54428.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54428.9 LDB: Largest compute 952 load 0.041101 is 13.8% of average load 0.297321 LDB: Average compute 0.010193 is 3.4% of average load 0.297321 LDB: TIME 54428.9 LOAD: AVG 0.297321 MAX 0.32928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54428.9 LOAD: AVG 0.297321 MAX 0.32928 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54428.9 LOAD: AVG 0.297321 MAX 0.312998 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54428.9 LDB: =============== DONE WITH MIGRATION ================ 54428.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47373500 -197.244 69.2212 -215.168 69.2212 654.079 38.5541 -215.168 38.5541 113.302 GPRESSURE: 47373500 -135.112 28.2077 -252.329 35.1822 653.102 -34.4161 -223.488 24.0864 111.914 PRESSAVG: 47373500 -84.2334 -22.4152 -84.9427 -22.4152 93.4561 5.50113 -84.9427 5.50113 9.01568 GPRESSAVG: 47373500 -84.8549 -23.0513 -86.5302 -23.2116 94.5278 6.95938 -83.8836 6.1852 9.40054 TIMING: 47373500 CPU: 54429.7, 0.00844672/step Wall: 54429.7, 0.00844672/step, 6.16259 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47373500 1911.3881 10388.3843 6875.3825 67.4439 -67993.8364 -427.8168 0.0000 0.0000 21848.1689 -27330.8856 308.7475 -49179.0545 -27166.7109 310.6507 190.0456 209.9677 310526.9630 6.0795 6.3578 PRESSURE: 47374000 -599.018 228.157 -171.204 228.157 -273.237 253.289 -171.204 253.289 -290.343 GPRESSURE: 47374000 -524.591 131.232 -237.082 109.672 -246.021 286.116 -10.0574 408.801 -349.707 PRESSAVG: 47374000 -77.0299 -6.2867 -4.51487 -6.2867 21.0036 -8.90253 -4.51487 -8.90253 3.05067 GPRESSAVG: 47374000 -77.2251 -7.29108 -3.5276 -8.06753 20.4365 -7.86121 -2.03113 -9.48823 3.41568 TIMING: 47374000 CPU: 54433.9, 0.008403/step Wall: 54433.9, 0.008403/step, 6.12952 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47374000 1860.2958 10343.6639 6851.2809 94.5894 -67720.9211 -675.2413 0.0000 0.0000 21908.6747 -27337.6577 309.6025 -49246.3324 -27165.2381 309.7861 -387.5325 -373.4397 311087.5234 -17.6585 -17.7910 PRESSURE: 47374500 498.854 284.346 274.882 284.346 206.482 -101.923 274.882 -101.923 298.421 GPRESSURE: 47374500 583.643 467.179 299.052 161.951 241.441 -235.184 190.465 86.9281 164.746 PRESSAVG: 47374500 3.29133 -40.7093 -41.1031 -40.7093 -31.715 29.7103 -41.1031 29.7103 27.3653 GPRESSAVG: 47374500 2.89748 -40.9353 -42.3261 -39.988 -31.0212 31.509 -44.2563 29.9976 27.0264 TIMING: 47374500 CPU: 54438.1, 0.00835899/step Wall: 54438.1, 0.00835899/step, 6.09626 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47374500 1821.4113 10353.5477 6857.8484 88.1965 -67535.4813 -583.5973 0.0000 0.0000 21975.7516 -27022.3231 310.5504 -48998.0747 -26855.2713 310.1695 334.5856 329.9433 311470.1926 -0.3528 -0.3658 LDB: ============= START OF LOAD BALANCING ============== 54442 LDB: ============== END OF LOAD BALANCING =============== 54442 LDB: =============== DONE WITH MIGRATION ================ 54442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54442.3 LDB: Largest compute 754 load 0.043678 is 14.7% of average load 0.296874 LDB: Average compute 0.010218 is 3.4% of average load 0.296874 LDB: TIME 54442.3 LOAD: AVG 0.296874 MAX 0.323673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54442.3 LOAD: AVG 0.296874 MAX 0.323673 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54442.3 LOAD: AVG 0.296874 MAX 0.312927 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54442.3 LDB: =============== DONE WITH MIGRATION ================ 54442.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47375000 WRITING COORDINATES TO RESTART FILE AT STEP 47375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47375000 60.9 160.694 -85.1562 160.694 50.9802 -95.609 -85.1562 -95.609 154.798 GPRESSURE: 47375000 44.2335 -20.4571 -20.4221 140.551 115.2 -155.609 -74.8328 131.252 129.134 PRESSAVG: 47375000 -36.9205 -26.0167 -60.3273 -26.0167 -10.6785 -14.0141 -60.3273 -14.0141 12.9607 GPRESSAVG: 47375000 -36.2876 -26.7064 -61.6404 -27.2926 -8.98043 -13.4859 -56.9983 -16.2833 13.7639 TIMING: 47375000 CPU: 54442.3, 0.00842747/step Wall: 54442.3, 0.00842747/step, 6.14503 hours remaining, 3852.328125 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: 47375000 1889.8444 10524.2519 6900.8576 84.6916 -67844.3550 -545.5615 0.0000 0.0000 22098.2676 -26892.0034 312.2818 -48990.2711 -26725.3626 311.7693 88.8928 96.1891 311250.5027 -11.5461 -10.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47375000 WRITING VELOCITIES TO RESTART FILE AT STEP 47375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47375500 96.1972 112.025 -64.8431 112.025 -508.179 -48.4467 -64.8431 -48.4467 -271.872 GPRESSURE: 47375500 130.031 105.048 211.86 207.07 -380.499 -226.604 -174.305 -161.374 -384.709 PRESSAVG: 47375500 49.0782 -61.0234 -30.9012 -61.0234 -28.6916 -1.65532 -30.9012 -1.65532 -3.9977 GPRESSAVG: 47375500 48.5186 -60.4375 -26.5204 -59.4646 -29.4157 -2.78753 -32.4396 -0.996937 -6.25077 TIMING: 47375500 CPU: 54446.5, 0.00843263/step Wall: 54446.5, 0.00843263/step, 6.14762 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47375500 1918.9775 10398.0641 6873.2374 87.7990 -67927.4152 -538.3739 0.0000 0.0000 21986.2289 -27201.4822 310.6985 -49187.7111 -27035.0579 312.5352 -227.9513 -211.7255 311437.2107 5.4630 4.2841 PRESSURE: 47376000 412.254 -147.487 -339.764 -147.487 325.768 12.3048 -339.764 12.3048 423.984 GPRESSURE: 47376000 298.503 -158.164 -230.145 -81.7141 345.736 28.9115 -315.96 116.98 505.266 PRESSAVG: 47376000 36.8927 60.2553 -32.7784 60.2553 -19.4465 45.3691 -32.7784 45.3691 -9.20721 GPRESSAVG: 47376000 38.0171 62.608 -35.0049 57.4633 -19.3826 45.8101 -32.3215 45.9379 -9.24786 TIMING: 47376000 CPU: 54450.7, 0.00843602/step Wall: 54450.7, 0.00843602/step, 6.14892 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47376000 1824.7768 10427.8673 6867.9841 82.7212 -67874.8440 -561.9007 0.0000 0.0000 21892.8852 -27340.5100 309.3794 -49233.3952 -27167.6759 310.3813 387.3352 383.1682 310750.3900 2.7463 3.1289 LDB: ============= START OF LOAD BALANCING ============== 54455.5 LDB: ============== END OF LOAD BALANCING =============== 54455.5 LDB: =============== DONE WITH MIGRATION ================ 54455.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54455.8 LDB: Largest compute 138 load 0.044274 is 14.9% of average load 0.296522 LDB: Average compute 0.010183 is 3.4% of average load 0.296522 LDB: TIME 54455.8 LOAD: AVG 0.296522 MAX 0.328046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54455.8 LOAD: AVG 0.296522 MAX 0.328046 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54455.8 LOAD: AVG 0.296522 MAX 0.312295 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54455.8 LDB: =============== DONE WITH MIGRATION ================ 54455.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47376500 241.365 143.386 -40.3541 143.386 -140.291 -289.235 -40.3541 -289.235 -405.676 GPRESSURE: 47376500 35.9804 100.392 29.7291 105.422 31.9087 -458.843 -235.745 -128.022 -328.575 PRESSAVG: 47376500 -33.933 -10.3457 -36.8954 -10.3457 -39.0939 52.8904 -36.8954 52.8904 24.5276 GPRESSAVG: 47376500 -32.1473 -11.6668 -38.101 -10.3288 -39.3769 52.6246 -37.5368 54.6541 24.7088 TIMING: 47376500 CPU: 54454.9, 0.00841464/step Wall: 54454.9, 0.00841464/step, 6.13217 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47376500 1907.0596 10214.9707 6851.1625 69.1304 -67622.9864 -585.8416 0.0000 0.0000 21895.0232 -27271.4816 309.4096 -49166.5047 -27094.2115 310.0416 -101.5341 -86.8952 313011.1650 -16.1664 -15.6051 PRESSURE: 47377000 113.334 438.037 169.817 438.037 -302.978 92.1775 169.817 92.1775 133.122 GPRESSURE: 47377000 -42.7037 316.918 229.314 383.945 -222.447 267.5 160.85 117.278 204.914 PRESSAVG: 47377000 14.1522 14.4958 -5.14837 14.4958 -0.809474 8.63068 -5.14837 8.63068 -4.92849 GPRESSAVG: 47377000 12.6652 13.2369 -3.05937 14.6693 0.0912549 9.18819 -5.04976 7.0314 -4.88731 TIMING: 47377000 CPU: 54459.1, 0.00834645/step Wall: 54459.1, 0.00834645/step, 6.08131 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47377000 1846.1073 10353.3652 6841.6631 84.3903 -67888.0246 -476.4001 0.0000 0.0000 21846.0016 -27392.8972 308.7169 -49238.8989 -27220.0723 309.8965 -18.8406 -20.0787 311674.4158 2.8047 2.6231 PRESSURE: 47377500 176.363 63.2183 -89.773 63.2183 -116.921 352.702 -89.773 352.702 773.836 GPRESSURE: 47377500 197.281 163.885 -98.7223 97.912 30.5594 374.182 -140.243 325.45 669.121 PRESSAVG: 47377500 10.2571 -17.1009 -26.227 -17.1009 -22.6669 -43.6615 -26.227 -43.6615 1.02652 GPRESSAVG: 47377500 11.4238 -16.489 -27.2784 -15.5291 -20.6117 -46.0367 -25.868 -41.6241 -0.579729 TIMING: 47377500 CPU: 54463.3, 0.00837489/step Wall: 54463.3, 0.00837489/step, 6.10087 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47377500 1880.4686 10235.0459 6841.1891 94.3147 -67939.7917 -554.9109 0.0000 0.0000 22057.6519 -27386.0324 311.7078 -49443.6843 -27209.7202 309.5029 277.7593 298.9871 310959.7329 -3.7944 -3.2559 LDB: ============= START OF LOAD BALANCING ============== 54468.9 LDB: ============== END OF LOAD BALANCING =============== 54468.9 LDB: =============== DONE WITH MIGRATION ================ 54468.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54469.2 LDB: Largest compute 754 load 0.041316 is 13.9% of average load 0.297198 LDB: Average compute 0.010225 is 3.4% of average load 0.297198 LDB: TIME 54469.2 LOAD: AVG 0.297198 MAX 0.320392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54469.2 LOAD: AVG 0.297198 MAX 0.320392 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54469.2 LOAD: AVG 0.297198 MAX 0.313329 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54469.2 LDB: =============== DONE WITH MIGRATION ================ 54469.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47378000 -471.104 168.494 -131.729 168.494 -182.179 112.26 -131.729 112.26 -278.974 GPRESSURE: 47378000 -263.598 62.6005 -102.288 52.4585 -138.335 -85.155 -103.164 112.051 -420.512 PRESSAVG: 47378000 21.0994 39.8245 -23.7278 39.8245 38.4395 4.56995 -23.7278 4.56995 -0.139375 GPRESSAVG: 47378000 22.9368 37.4244 -22.7719 39.9705 36.3889 2.89962 -22.0241 3.28844 2.43641 TIMING: 47378000 CPU: 54467.5, 0.00839646/step Wall: 54467.5, 0.00839646/step, 6.11542 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47378000 1853.0160 10272.2751 6857.8706 93.1725 -67882.3541 -635.2698 0.0000 0.0000 21905.3095 -27535.9803 309.5550 -49441.2898 -27348.1027 309.0520 -310.7524 -274.1483 311053.5818 19.7998 20.5873 PRESSURE: 47378500 228.738 -102.975 225.957 -102.975 234.729 8.34774 225.957 8.34774 -117.844 GPRESSURE: 47378500 331.034 -229.76 132.437 78.9291 265.737 -1.66007 198.593 42.9679 -130.239 PRESSAVG: 47378500 -1.05056 -6.75837 -36.1351 -6.75837 -30.8397 43.8818 -36.1351 43.8818 19.179 GPRESSAVG: 47378500 -1.02637 -6.84969 -36.9218 -7.10222 -31.713 44.3313 -35.455 42.1711 19.7318 TIMING: 47378500 CPU: 54471.7, 0.00841499/step Wall: 54471.7, 0.00841499/step, 6.12775 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47378500 1840.1388 10304.1745 6891.0030 84.1834 -67893.6654 -587.5447 0.0000 0.0000 21768.4959 -27593.2145 307.6216 -49361.7104 -27434.4002 308.2321 115.2077 155.5108 310506.3397 -4.2371 -4.3359 PRESSURE: 47379000 -79.8505 -208.386 -394.83 -208.386 -105.885 -30.0242 -394.83 -30.0242 -329.993 GPRESSURE: 47379000 -95.1272 -20.1973 -304.808 -117.727 -167.464 3.40591 -321.176 85.1811 -250.006 PRESSAVG: 47379000 1.98642 -36.5715 -89.6099 -36.5715 54.5839 35.7527 -89.6099 35.7527 -6.40408 GPRESSAVG: 47379000 1.73929 -36.1558 -90.9571 -37.8606 55.6252 35.9042 -89.3267 36.9252 -5.69951 TIMING: 47379000 CPU: 54475.9, 0.00842247/step Wall: 54475.9, 0.00842246/step, 6.13202 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47379000 1913.1660 10365.9870 6848.4943 97.9782 -67659.1071 -717.0468 0.0000 0.0000 21940.8332 -27209.6953 310.0570 -49150.5285 -27033.4755 308.9995 -171.9094 -170.8656 312396.2431 16.7221 17.2216 PRESSURE: 47379500 146.435 -38.3014 -201.541 -38.3014 -264.672 21.5476 -201.541 21.5476 -107.289 GPRESSURE: 47379500 178.474 -77.5055 -112.114 -25.0684 -123.932 194.81 -290.826 -104.17 -246.764 PRESSAVG: 47379500 -17.233 -39.5323 -29.8622 -39.5323 38.2454 33.2481 -29.8622 33.2481 5.01518 GPRESSAVG: 47379500 -19.6869 -41.018 -29.3849 -40.6681 39.2062 32.7658 -32.0037 31.0311 6.00582 TIMING: 47379500 CPU: 54480.1, 0.00844706/step Wall: 54480.1, 0.00844706/step, 6.14876 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47379500 1914.6395 10290.9356 6860.5246 85.9005 -67804.1159 -563.4276 0.0000 0.0000 21840.5244 -27375.0189 308.6395 -49215.5433 -27197.2130 309.5134 -75.1755 -64.0740 310548.9697 8.6759 8.5084 LDB: ============= START OF LOAD BALANCING ============== 54482.4 LDB: ============== END OF LOAD BALANCING =============== 54482.4 LDB: =============== DONE WITH MIGRATION ================ 54482.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54482.7 LDB: Largest compute 138 load 0.041324 is 13.9% of average load 0.298021 LDB: Average compute 0.010238 is 3.4% of average load 0.298021 LDB: TIME 54482.7 LOAD: AVG 0.298021 MAX 0.324379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54482.7 LOAD: AVG 0.298021 MAX 0.324379 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54482.7 LOAD: AVG 0.298021 MAX 0.313511 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54482.7 LDB: =============== DONE WITH MIGRATION ================ 54482.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47380000 WRITING COORDINATES TO RESTART FILE AT STEP 47380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47380000 276.054 170.654 -309.438 170.654 -398.132 -196.54 -309.438 -196.54 621.639 GPRESSURE: 47380000 256.208 39.1087 -268.007 147.19 -184.91 -195.084 -331.177 -3.22445 511.789 PRESSAVG: 47380000 39.3748 -47.1862 -44.9406 -47.1862 15.3005 34.6573 -44.9406 34.6573 9.97709 GPRESSAVG: 47380000 38.9627 -45.8211 -47.3365 -48.1282 15.5992 34.7792 -41.3924 35.1727 10.2536 TIMING: 47380000 CPU: 54484.4, 0.0085601/step Wall: 54484.4, 0.00856009/step, 6.22985 hours remaining, 3852.328125 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: 47380000 1857.3906 10406.7531 6782.6840 86.8181 -67718.1743 -725.8215 0.0000 0.0000 21864.3774 -27445.9725 308.9766 -49310.3499 -27262.2143 310.3499 166.5203 194.3626 310486.5412 21.5508 21.6052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47380000 PRESSURE: 47380500 -162.984 -39.9619 -87.1521 -39.9619 -227.362 424.588 -87.1521 424.588 -730.704 GPRESSURE: 47380500 -151.237 187.52 -182.683 -63.4904 -377.754 329.634 -44.4392 241.327 -622.279 PRESSAVG: 47380500 27.4993 -42.8482 -13.5961 -42.8482 -39.2988 -11.7571 -13.5961 -11.7571 -1.81619 GPRESSAVG: 47380500 29.2508 -42.2486 -12.0975 -43.6219 -39.8541 -12.0845 -15.0906 -11.99 -2.11978 TIMING: 47380500 CPU: 54488.6, 0.00843372/step Wall: 54488.6, 0.00843372/step, 6.1367 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47380500 1908.4616 10502.6658 6879.2562 72.1960 -68123.3027 -587.3764 0.0000 0.0000 21747.8241 -27600.2752 307.3295 -49348.0993 -27438.1817 308.9549 -373.6832 -383.7565 310724.2956 -4.5386 -4.2410 PRESSURE: 47381000 -158.903 -40.1293 -42.7942 -40.1293 -359.922 -115.567 -42.7942 -115.567 408.481 GPRESSURE: 47381000 -261.808 -107.972 -194.557 -57.7762 -59.005 -247.641 -0.978212 12.3252 341.353 PRESSAVG: 47381000 49.2356 21.4072 -50.977 21.4072 -16.1984 19.8995 -50.977 19.8995 8.85883 GPRESSAVG: 47381000 45.7116 21.5977 -49.0951 21.9196 -15.7673 19.754 -50.6605 19.7742 8.7864 TIMING: 47381000 CPU: 54492.8, 0.00841336/step Wall: 54492.8, 0.00841336/step, 6.12072 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47381000 1774.6355 10361.9785 6814.7602 72.4689 -67862.9111 -631.8479 0.0000 0.0000 21959.9409 -27510.9750 310.3270 -49470.9159 -27342.4148 308.6097 -36.7812 6.8465 311331.7929 13.9653 12.9102 LDB: ============= START OF LOAD BALANCING ============== 54495.9 LDB: ============== END OF LOAD BALANCING =============== 54495.9 LDB: =============== DONE WITH MIGRATION ================ 54495.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54496.2 LDB: Largest compute 2869 load 0.041854 is 14.1% of average load 0.296912 LDB: Average compute 0.010221 is 3.4% of average load 0.296912 LDB: TIME 54496.2 LOAD: AVG 0.296912 MAX 0.327693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54496.2 LOAD: AVG 0.296912 MAX 0.327693 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54496.3 LOAD: AVG 0.296912 MAX 0.31306 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54496.3 LDB: =============== DONE WITH MIGRATION ================ 54496.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47381500 628.058 -331.97 -380.08 -331.97 196.122 341.282 -380.08 341.282 554.79 GPRESSURE: 47381500 795.878 -522.812 -268.751 -263.747 280.739 266.209 -469.465 114.645 462.375 PRESSAVG: 47381500 31.8706 -4.66072 -37.1555 -4.66072 -14.6804 -5.75042 -37.1555 -5.75042 13.9349 GPRESSAVG: 47381500 33.8056 -6.72366 -37.2026 -4.3271 -15.9758 -7.62062 -38.3524 -5.56084 14.7648 TIMING: 47381500 CPU: 54497, 0.00842011/step Wall: 54497, 0.00842011/step, 6.12446 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47381500 1902.2208 10286.9434 6860.6162 87.3896 -68007.5181 -351.8249 0.0000 0.0000 21938.5591 -27283.6140 310.0249 -49222.1731 -27117.2104 308.9537 459.6564 512.9974 310595.9432 10.3750 10.8649 PRESSURE: 47382000 271.529 -77.7806 -156.119 -77.7806 219.15 -222.848 -156.119 -222.848 292.399 GPRESSURE: 47382000 319.463 117.113 -216.782 -125.892 277.659 -106.845 -213.265 21.8707 249.981 PRESSAVG: 47382000 -35.2565 -14.6692 -17.7597 -14.6692 -6.71477 -11.3721 -17.7597 -11.3721 7.24182 GPRESSAVG: 47382000 -34.6994 -15.7565 -14.8983 -13.5287 -7.3735 -10.5953 -17.6563 -12.3907 7.66178 TIMING: 47382000 CPU: 54501.3, 0.00843441/step Wall: 54501.3, 0.00843441/step, 6.13369 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47382000 1863.0796 10271.2058 6871.7739 85.5282 -67846.9085 -668.9868 0.0000 0.0000 22039.9554 -27384.3525 311.4577 -49424.3078 -27205.5971 309.3960 261.0260 282.3677 310650.6930 -11.5765 -11.4704 PRESSURE: 47382500 63.0684 379.584 98.9858 379.584 -140.707 18.0725 98.9858 18.0725 -704.264 GPRESSURE: 47382500 132.862 481.082 14.2206 512.179 -168.328 101.109 116.312 -147.359 -764.158 PRESSAVG: 47382500 -28.8792 26.9387 -59.1026 26.9387 20.4012 -29.1834 -59.1026 -29.1834 -9.18732 GPRESSAVG: 47382500 -28.1491 27.7192 -60.5655 27.1536 19.3037 -30.824 -57.7474 -26.8601 -10.1839 TIMING: 47382500 CPU: 54505.5, 0.00844491/step Wall: 54505.5, 0.00844491/step, 6.14016 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47382500 1912.8442 10335.5334 6752.9908 86.9357 -67450.1298 -866.6613 0.0000 0.0000 21726.4549 -27502.0322 307.0275 -49228.4871 -27331.6379 308.8833 -260.6341 -266.5413 312958.9293 -5.8884 -6.3431 LDB: ============= START OF LOAD BALANCING ============== 54509.4 LDB: ============== END OF LOAD BALANCING =============== 54509.4 LDB: =============== DONE WITH MIGRATION ================ 54509.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54509.8 LDB: Largest compute 138 load 0.040368 is 13.6% of average load 0.297057 LDB: Average compute 0.010215 is 3.4% of average load 0.297057 LDB: TIME 54509.8 LOAD: AVG 0.297057 MAX 0.317765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54509.8 LOAD: AVG 0.297057 MAX 0.317765 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54509.8 LOAD: AVG 0.297057 MAX 0.313044 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54509.8 LDB: =============== DONE WITH MIGRATION ================ 54509.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47383000 -277.397 -113.196 -79.6695 -113.196 411.903 -352.699 -79.6695 -352.699 317.342 GPRESSURE: 47383000 -156.433 -10.5794 47.9439 -239.459 346.78 -267.746 -89.8189 -206.823 287.108 PRESSAVG: 47383000 -6.23627 -7.00332 -55.7381 -7.00332 -41.1461 -75.3195 -55.7381 -75.3195 -38.065 GPRESSAVG: 47383000 -6.07402 -8.39881 -56.4595 -6.12595 -41.6426 -75.3013 -53.435 -77.4885 -38.6664 TIMING: 47383000 CPU: 54509.7, 0.00845076/step Wall: 54509.7, 0.00845076/step, 6.14323 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47383000 1897.8316 10313.8949 6827.4026 77.5642 -68104.1095 -373.5671 0.0000 0.0000 21950.7766 -27410.2066 310.1975 -49360.9833 -27238.0249 310.2586 150.6161 159.1514 309979.6138 -28.4825 -28.7943 PRESSURE: 47383500 -61.7237 -239.613 -157.516 -239.613 -246.232 -61.2941 -157.516 -61.2941 -484.147 GPRESSURE: 47383500 -152.171 -250.054 -224.158 -273.408 -208.031 -140.683 -24.6066 -50.7545 -438.876 PRESSAVG: 47383500 -57.0743 37.8054 3.09012 37.8054 55.011 -6.36698 3.09012 -6.36698 13.3499 GPRESSAVG: 47383500 -58.6686 39.7148 4.38406 36.6342 55.1811 -7.34948 0.760627 -5.60753 13.8482 TIMING: 47383500 CPU: 54513.9, 0.0084627/step Wall: 54513.9, 0.0084627/step, 6.15074 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47383500 1948.9149 10338.5562 6825.5795 86.3261 -67682.2908 -850.0450 0.0000 0.0000 21896.3114 -27436.6477 309.4278 -49332.9591 -27272.3489 309.4197 -264.0343 -266.3593 310999.0996 3.7622 3.4536 PRESSURE: 47384000 691.664 -185.662 -15.4923 -185.662 191.543 -431.877 -15.4923 -431.877 238.056 GPRESSURE: 47384000 665.03 -175.887 -54.4026 -229.491 237.036 -568.46 125.403 -156.855 294.551 PRESSAVG: 47384000 -21.8438 3.31662 -39.1109 3.31662 -2.82938 -24.3094 -39.1109 -24.3094 10.8881 GPRESSAVG: 47384000 -23.9737 2.63426 -38.6916 5.1168 -2.79453 -27.0565 -39.0314 -22.6404 13.2998 TIMING: 47384000 CPU: 54518.2, 0.00846881/step Wall: 54518.2, 0.00846881/step, 6.154 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47384000 1865.8977 10334.5039 6794.8207 76.4029 -67977.8057 -488.0815 0.0000 0.0000 22016.4799 -27377.7822 311.1260 -49394.2621 -27203.9683 308.9187 373.7543 398.8724 309829.8149 -4.5950 -4.4895 LDB: ============= START OF LOAD BALANCING ============== 54522.9 LDB: ============== END OF LOAD BALANCING =============== 54522.9 LDB: =============== DONE WITH MIGRATION ================ 54522.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54523.3 LDB: Largest compute 138 load 0.041247 is 13.9% of average load 0.297630 LDB: Average compute 0.010239 is 3.4% of average load 0.297630 LDB: TIME 54523.3 LOAD: AVG 0.29763 MAX 0.319884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54523.3 LOAD: AVG 0.29763 MAX 0.319884 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54523.3 LOAD: AVG 0.29763 MAX 0.31372 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54523.3 LDB: =============== DONE WITH MIGRATION ================ 54523.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47384500 -296.773 119.02 -143.057 119.02 -445.632 -378.864 -143.057 -378.864 583.258 GPRESSURE: 47384500 -311.381 136.929 -132.353 168.178 -378.34 -199.274 -282.702 -236.039 591.138 PRESSAVG: 47384500 -37.6829 55.9684 29.1247 55.9684 -18.9035 -30.4205 29.1247 -30.4205 -8.2077 GPRESSAVG: 47384500 -35.4711 53.6342 29.5794 55.6606 -19.6403 -30.4489 27.8362 -33.0609 -8.62371 TIMING: 47384500 CPU: 54522.4, 0.0084185/step Wall: 54522.4, 0.0084185/step, 6.11628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47384500 1872.3655 10318.4856 6857.2274 74.6519 -67544.1026 -704.8017 0.0000 0.0000 22023.5959 -27102.5781 311.2266 -49126.1739 -26933.4010 311.6878 -53.0489 -32.8610 311135.7364 -21.5980 -21.2450 WRITING COORDINATES TO DCD FILE AT STEP 47385000 WRITING COORDINATES TO RESTART FILE AT STEP 47385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47385000 70.2802 -406.216 29.369 -406.216 -296.24 -67.009 29.369 -67.009 318.825 GPRESSURE: 47385000 128.427 -421.766 108.531 -453.625 -251.149 184.779 -23.5358 -139.592 230.09 PRESSAVG: 47385000 -11.6938 2.89783 6.76879 2.89783 -12.787 -35.5167 6.76879 -35.5167 -4.04857 GPRESSAVG: 47385000 -11.2323 4.68642 6.88412 1.39238 -13.442 -33.7406 7.52133 -38.0129 -5.7753 TIMING: 47385000 CPU: 54526.6, 0.0083553/step Wall: 54526.6, 0.0083553/step, 6.06919 hours remaining, 3852.328125 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: 47385000 1834.6417 10205.9631 6845.0801 74.9325 -67911.5170 -521.7906 0.0000 0.0000 21824.5176 -27648.1725 308.4133 -49472.6901 -27469.5174 309.8081 30.9548 35.7895 310647.6180 -9.5098 -10.1499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47385000 PRESSURE: 47385500 -731.388 252.545 157.739 252.545 -594.101 -231.424 157.739 -231.424 -382.896 GPRESSURE: 47385500 -659.004 77.6088 -30.2902 48.798 -614.048 -306.228 46.6331 -301.331 -408.287 PRESSAVG: 47385500 -51.1056 6.14607 24.2716 6.14607 63.9727 -101.907 24.2716 -101.907 1.04701 GPRESSAVG: 47385500 -51.3939 6.33782 24.2202 6.77583 65.5336 -102.379 25.7921 -100.262 1.45424 TIMING: 47385500 CPU: 54530.8, 0.00838305/step Wall: 54530.8, 0.00838305/step, 6.08819 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47385500 1857.6853 10381.9394 6846.9324 85.7896 -67572.4282 -788.2242 0.0000 0.0000 21808.9478 -27379.3580 308.1933 -49188.3058 -27214.1572 308.4879 -569.4618 -560.4464 311150.8016 4.6380 5.1980 LDB: ============= START OF LOAD BALANCING ============== 54536.3 LDB: ============== END OF LOAD BALANCING =============== 54536.3 LDB: =============== DONE WITH MIGRATION ================ 54536.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54536.7 LDB: Largest compute 138 load 0.042420 is 14.2% of average load 0.297992 LDB: Average compute 0.010237 is 3.4% of average load 0.297992 LDB: TIME 54536.7 LOAD: AVG 0.297992 MAX 0.317744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54536.7 LOAD: AVG 0.297992 MAX 0.317744 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54536.7 LOAD: AVG 0.297992 MAX 0.314091 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54536.7 LDB: =============== DONE WITH MIGRATION ================ 54536.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47386000 -556.207 20.7108 -364.299 20.7108 -176.867 -111.089 -364.299 -111.089 -759.02 GPRESSURE: 47386000 -558.583 -162.999 -292.201 127.456 -139.026 -238.495 -431.027 -109.526 -771.246 PRESSAVG: 47386000 17.9264 -14.479 13.4785 -14.479 -23.3525 -2.40859 13.4785 -2.40859 -5.74036 GPRESSAVG: 47386000 16.5629 -16.5471 12.9958 -12.8208 -23.4132 -1.32277 15.0517 -1.50178 -6.41323 TIMING: 47386000 CPU: 54535, 0.00840517/step Wall: 54535, 0.00840517/step, 6.10309 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47386000 1878.2624 10399.8558 6860.0836 89.0403 -67718.1588 -689.2404 0.0000 0.0000 21951.4019 -27228.7552 310.2063 -49180.1571 -27052.6947 310.1892 -497.3645 -489.6184 311235.1144 -3.7221 -4.4212 PRESSURE: 47386500 69.9541 -102.774 377.855 -102.774 -304.631 -257.886 377.855 -257.886 -759.983 GPRESSURE: 47386500 -97.8043 -144.269 412.305 -95.6348 -237.836 -341.602 296.17 -153.358 -636.29 PRESSAVG: 47386500 21.4483 9.37746 59.0576 9.37746 23.2584 -39.0644 59.0576 -39.0644 -6.21115 GPRESSAVG: 47386500 20.7691 10.4581 59.2658 10.0564 21.8489 -37.9054 56.6898 -40.3587 -6.3578 TIMING: 47386500 CPU: 54539.1, 0.00837266/step Wall: 54539.1, 0.00837265/step, 6.07831 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47386500 1885.5198 10366.6847 6891.9766 85.5446 -67997.9819 -652.8309 0.0000 0.0000 22078.5791 -27342.5080 312.0035 -49421.0871 -27166.4882 311.2176 -331.5533 -323.9769 309952.4915 12.8319 12.0867 PRESSURE: 47387000 -192.18 116.995 332.393 116.995 506.111 -196.209 332.393 -196.209 -208.005 GPRESSURE: 47387000 13.6899 5.036 296.52 -116.141 416.214 -25.4889 471.341 -296.655 -267.381 PRESSAVG: 47387000 -48.599 17.4025 93.2203 17.4025 50.4748 18.6333 93.2203 18.6333 -0.631762 GPRESSAVG: 47387000 -49.429 17.7307 91.0717 18.8922 49.3706 18.1112 95.0839 19.5922 -0.186917 TIMING: 47387000 CPU: 54543.3, 0.00839027/step Wall: 54543.3, 0.00839027/step, 6.08994 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47387000 1880.0374 10475.2553 6822.6687 90.9546 -67986.7782 -440.6906 0.0000 0.0000 22032.2846 -27126.2682 311.3493 -49158.5528 -26953.8644 311.6743 35.3088 54.1742 310095.5379 0.4147 -0.0818 PRESSURE: 47387500 -319.54 -86.6759 -141.522 -86.6759 -290.681 -394.024 -141.522 -394.024 -607.816 GPRESSURE: 47387500 -507.677 111.071 -134.592 -38.7961 -51.36 -380.711 -134.572 -252.882 -590.336 PRESSAVG: 47387500 -114.305 39.9664 12.4862 39.9664 80.8874 10.3434 12.4862 10.3434 -2.52668 GPRESSAVG: 47387500 -115.173 39.0177 15.5708 40.8335 80.2046 10.4877 11.9471 10.3563 -1.69266 TIMING: 47387500 CPU: 54547.6, 0.00842891/step Wall: 54547.6, 0.00842891/step, 6.11681 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47387500 1911.8042 10418.9392 6833.2885 82.5612 -67651.7612 -818.6408 0.0000 0.0000 22117.9649 -27105.8441 312.5601 -49223.8090 -26938.4366 310.8847 -406.0124 -383.1243 309720.3347 -11.9815 -12.2204 LDB: ============= START OF LOAD BALANCING ============== 54549.8 LDB: ============== END OF LOAD BALANCING =============== 54549.8 LDB: =============== DONE WITH MIGRATION ================ 54549.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54550.1 LDB: Largest compute 952 load 0.040452 is 13.6% of average load 0.298344 LDB: Average compute 0.010274 is 3.4% of average load 0.298344 LDB: TIME 54550.1 LOAD: AVG 0.298344 MAX 0.329116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54550.1 LOAD: AVG 0.298344 MAX 0.329116 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54550.1 LOAD: AVG 0.298344 MAX 0.314588 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54550.1 LDB: =============== DONE WITH MIGRATION ================ 54550.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47388000 -424.538 -315.419 17.9901 -315.419 -30.2451 418.538 17.9901 418.538 -23.6241 GPRESSURE: 47388000 -578.245 -284.372 -132.647 -441.347 133.667 416.882 142.362 395.048 -1.90624 PRESSAVG: 47388000 20.2661 40.1906 24.8757 40.1906 -17.2461 6.09977 24.8757 6.09977 24.681 GPRESSAVG: 47388000 20.4038 41.1959 22.5454 38.3193 -18.4177 7.37141 25.0882 5.92796 25.484 TIMING: 47388000 CPU: 54551.8, 0.00845332/step Wall: 54551.8, 0.00845332/step, 6.13336 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47388000 1945.0561 10434.4683 6808.6837 78.2494 -67825.9863 -642.1356 0.0000 0.0000 21866.4173 -27335.2470 309.0054 -49201.6643 -27162.5901 310.6661 -159.4692 -148.8280 310279.6850 9.2337 9.1567 PRESSURE: 47388500 -10.118 198.005 -2.53912 198.005 70.6107 -39.8913 -2.53912 -39.8913 91.8791 GPRESSURE: 47388500 88.379 289.174 143.687 -11.3721 102.835 31.7299 57.8905 11.8369 -0.779358 PRESSAVG: 47388500 -16.6538 10.2264 -11.8362 10.2264 40.9649 4.90127 -11.8362 4.90127 -20.3324 GPRESSAVG: 47388500 -16.9691 10.2009 -9.89421 10.3557 40.1237 4.69727 -14.013 3.53815 -20.9795 TIMING: 47388500 CPU: 54556, 0.00838115/step Wall: 54556, 0.00838115/step, 6.07983 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47388500 1911.8535 10382.2639 6813.2541 90.7486 -67841.3754 -485.3678 0.0000 0.0000 21771.2850 -27357.3380 307.6610 -49128.6230 -27189.7634 310.4288 50.7906 63.4781 310474.6821 1.3262 0.7251 PRESSURE: 47389000 36.0861 82.2829 -285.517 82.2829 -52.2102 77.5294 -285.517 77.5294 -260.635 GPRESSURE: 47389000 99.0525 -88.5223 -147.746 261.093 -25.0106 111.458 -157.227 148.935 -263.788 PRESSAVG: 47389000 25.7109 28.3743 1.91558 28.3743 3.92076 14.6643 1.91558 14.6643 -16.1194 GPRESSAVG: 47389000 25.058 29.1369 0.593157 26.7208 3.09717 15.9763 1.62067 15.8548 -14.4501 TIMING: 47389000 CPU: 54560.2, 0.00840556/step Wall: 54560.2, 0.00840556/step, 6.09636 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47389000 1875.5458 10386.0861 6909.4975 86.7284 -67797.9198 -572.9068 0.0000 0.0000 21992.8073 -27120.1616 310.7915 -49112.9689 -26949.4451 309.8119 -92.2531 -63.2486 311039.7020 4.5041 4.5684 LDB: ============= START OF LOAD BALANCING ============== 54563.2 LDB: ============== END OF LOAD BALANCING =============== 54563.2 LDB: =============== DONE WITH MIGRATION ================ 54563.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54563.6 LDB: Largest compute 952 load 0.041155 is 13.9% of average load 0.296774 LDB: Average compute 0.010208 is 3.4% of average load 0.296774 LDB: TIME 54563.6 LOAD: AVG 0.296774 MAX 0.32006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54563.6 LOAD: AVG 0.296774 MAX 0.32006 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54563.6 LOAD: AVG 0.296774 MAX 0.312901 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54563.6 LDB: =============== DONE WITH MIGRATION ================ 54563.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47389500 3.25875 -213.31 -416.945 -213.31 -176.395 325.122 -416.945 325.122 -550.226 GPRESSURE: 47389500 -26.9446 -104.86 -406.868 -253.454 -147.101 255.725 -207.172 224.734 -451.159 PRESSAVG: 47389500 -72.9317 16.0397 -41.496 16.0397 100.168 -42.4934 -41.496 -42.4934 -4.66882 GPRESSAVG: 47389500 -73.0323 16.3034 -40.8192 16.2679 98.6697 -43.613 -42.816 -41.0049 -5.60546 TIMING: 47389500 CPU: 54564.4, 0.00839873/step Wall: 54564.4, 0.00839873/step, 6.09025 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47389500 1900.9559 10418.5638 6856.1760 82.7084 -67803.5788 -743.2623 0.0000 0.0000 21996.7448 -27291.6921 310.8471 -49288.4369 -27114.3105 310.7752 -241.1206 -208.4016 310432.1106 7.5225 6.6773 WRITING COORDINATES TO DCD FILE AT STEP 47390000 WRITING COORDINATES TO RESTART FILE AT STEP 47390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47390000 -95.3068 424.559 -363.672 424.559 151.705 395.564 -363.672 395.564 109.798 GPRESSURE: 47390000 -114.774 294.971 -332.786 312.176 212.165 474.03 -418.037 77.4983 123.178 PRESSAVG: 47390000 50.5859 -1.76997 13.2002 -1.76997 -15.8375 -54.3888 13.2002 -54.3888 -2.21944 GPRESSAVG: 47390000 49.3797 -3.97141 12.2661 -2.45959 -15.9133 -53.0267 11.8468 -56.2281 -2.91422 TIMING: 47390000 CPU: 54568.6, 0.00845053/step Wall: 54568.6, 0.00845053/step, 6.12664 hours remaining, 3852.328125 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: 47390000 1881.9076 10494.1366 6945.3493 78.6782 -67694.3839 -766.0268 0.0000 0.0000 22092.0330 -26968.3060 312.1937 -49060.3391 -26796.4384 310.8735 55.3989 73.5229 310172.7459 10.8430 10.1840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47390000 PRESSURE: 47390500 15.7692 47.689 -73.4912 47.689 143.227 -134.729 -73.4912 -134.729 384.387 GPRESSURE: 47390500 28.6884 105.363 -94.7657 -118.806 150.963 -146.765 -60.5815 -147.821 443.032 PRESSAVG: 47390500 -30.6128 35.8685 13.7874 35.8685 -3.90453 -25.4352 13.7874 -25.4352 4.31761 GPRESSAVG: 47390500 -29.9744 35.9372 13.5323 35.3396 -4.91227 -23.8419 12.9687 -24.7752 2.91368 TIMING: 47390500 CPU: 54572.8, 0.00842807/step Wall: 54572.8, 0.00842807/step, 6.10918 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47390500 1900.2156 10450.8262 6827.4552 80.8898 -67736.2068 -638.2767 0.0000 0.0000 21982.4563 -27132.6404 310.6452 -49115.0968 -26973.1113 312.1635 181.1277 207.5611 310150.6593 -10.0666 -10.6577 LDB: ============= START OF LOAD BALANCING ============== 54576.7 LDB: ============== END OF LOAD BALANCING =============== 54576.7 LDB: =============== DONE WITH MIGRATION ================ 54576.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54577.1 LDB: Largest compute 952 load 0.042666 is 14.4% of average load 0.297164 LDB: Average compute 0.010203 is 3.4% of average load 0.297164 LDB: TIME 54577.1 LOAD: AVG 0.297164 MAX 0.320988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54577.1 LOAD: AVG 0.297164 MAX 0.320988 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54577.1 LOAD: AVG 0.297164 MAX 0.313458 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54577.1 LDB: =============== DONE WITH MIGRATION ================ 54577.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47391000 -31.8529 159.153 95.3957 159.153 209.778 -156.252 95.3957 -156.252 18.7286 GPRESSURE: 47391000 -18.6243 253.842 86.6097 67.8804 236.674 -269.761 115.524 0.84154 31.3545 PRESSAVG: 47391000 -82.9018 48.6686 -32.0051 48.6686 100.212 -10.9558 -32.0051 -10.9558 -21.2291 GPRESSAVG: 47391000 -82.3887 49.1694 -30.5799 49.4257 101.478 -10.4381 -33.4649 -11.1128 -19.4802 TIMING: 47391000 CPU: 54577, 0.00840597/step Wall: 54577, 0.00840597/step, 6.09199 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47391000 1833.4470 10263.7182 6836.3465 69.9302 -67742.0785 -641.2325 0.0000 0.0000 22019.2046 -27360.6646 311.1645 -49379.8692 -27188.9522 310.6341 65.5512 83.1346 310511.9860 -1.3062 -0.1304 PRESSURE: 47391500 177.377 -10.0081 -199.032 -10.0081 -84.3822 -371.324 -199.032 -371.324 -66.18 GPRESSURE: 47391500 73.8878 -15.1056 -217.004 208.961 49.29 -328.249 -64.8222 -256.906 -59.2064 PRESSAVG: 47391500 -25.2044 14.6639 -29.4744 14.6639 18.7903 18.6771 -29.4744 18.6771 -29.2968 GPRESSAVG: 47391500 -24.9544 14.1789 -30.9788 13.1068 19.7718 21.2593 -26.4666 18.5616 -28.8416 TIMING: 47391500 CPU: 54581.2, 0.00835393/step Wall: 54581.2, 0.00835393/step, 6.05312 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47391500 1895.8912 10364.5503 6898.9200 84.6521 -67496.6974 -726.4271 0.0000 0.0000 22032.0373 -26947.0737 311.3458 -48979.1110 -26769.2333 310.5779 8.9384 21.3238 311157.6784 -11.9037 -11.3414 PRESSURE: 47392000 -54.7485 10.0492 6.87693 10.0492 155.417 -63.8428 6.87693 -63.8428 228.816 GPRESSURE: 47392000 -72.976 -170.292 -21.427 81.8968 186.845 86.9323 -9.00612 -90.8143 332.512 PRESSAVG: 47392000 -2.03333 58.4715 -77.118 58.4715 25.152 46.4876 -77.118 46.4876 23.9061 GPRESSAVG: 47392000 -3.36755 59.2601 -76.18 59.9716 23.7917 44.4536 -77.093 46.8287 25.6515 TIMING: 47392000 CPU: 54585.4, 0.0083361/step Wall: 54585.4, 0.0083361/step, 6.03904 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47392000 1892.2028 10394.1841 6889.7322 81.1942 -67824.4344 -530.6639 0.0000 0.0000 21894.3378 -27203.4473 309.3999 -49097.7851 -27037.0838 311.3282 109.8281 148.7935 311440.3123 15.6749 15.3586 LDB: ============= START OF LOAD BALANCING ============== 54590.1 LDB: ============== END OF LOAD BALANCING =============== 54590.1 LDB: =============== DONE WITH MIGRATION ================ 54590.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54590.4 LDB: Largest compute 952 load 0.041881 is 14.0% of average load 0.298173 LDB: Average compute 0.010257 is 3.4% of average load 0.298173 LDB: TIME 54590.4 LOAD: AVG 0.298173 MAX 0.32136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54590.4 LOAD: AVG 0.298173 MAX 0.32136 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54590.4 LOAD: AVG 0.298173 MAX 0.313784 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54590.4 LDB: =============== DONE WITH MIGRATION ================ 54590.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47392500 257.938 214.361 -76.3298 214.361 405.066 -40.629 -76.3298 -40.629 161.68 GPRESSURE: 47392500 287.436 229.352 8.30464 280.379 548.275 -97.8873 -77.8409 145.536 100.352 PRESSAVG: 47392500 5.30788 28.6716 -37.7827 28.6716 26.3546 29.6645 -37.7827 29.6645 -18.1337 GPRESSAVG: 47392500 6.0892 28.7489 -36.3827 27.9899 27.5338 30.5933 -37.1789 30.4851 -16.2028 TIMING: 47392500 CPU: 54589.5, 0.00836449/step Wall: 54589.5, 0.00836449/step, 6.05845 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47392500 1841.3631 10245.8712 6830.8784 92.1470 -67660.0145 -689.7228 0.0000 0.0000 21949.6828 -27389.7947 310.1821 -49339.4775 -27218.6105 309.2655 274.8947 312.0208 310722.3384 4.5096 5.8067 PRESSURE: 47393000 -39.149 176.892 -434.221 176.892 526.838 -307.826 -434.221 -307.826 329.828 GPRESSURE: 47393000 161.218 97.1542 -291.727 136.618 624.152 -449.525 -378.319 -54.9457 134.877 PRESSAVG: 47393000 -56.9028 18.2193 -54.8362 18.2193 46.2828 -10.1092 -54.8362 -10.1092 -37.7635 GPRESSAVG: 47393000 -57.1907 15.9546 -54.7869 19.3493 46.185 -9.54739 -55.682 -10.1931 -37.528 TIMING: 47393000 CPU: 54593.8, 0.00843636/step Wall: 54593.8, 0.00843636/step, 6.10933 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47393000 1878.5798 10329.2073 6835.4570 81.6435 -67891.1878 -570.0607 0.0000 0.0000 21873.0780 -27463.2829 309.0995 -49336.3609 -27294.3619 309.9081 272.5058 306.7490 309092.5810 -16.1278 -16.1779 PRESSURE: 47393500 -300.245 32.2744 -99.1159 32.2744 599.163 384.769 -99.1159 384.769 82.3173 GPRESSURE: 47393500 -164.843 -97.2161 -208.053 -148.025 613.422 361.762 -336.031 633.79 83.0049 PRESSAVG: 47393500 -23.1378 28.4848 -9.65939 28.4848 30.5414 14.001 -9.65939 14.001 -32.498 GPRESSAVG: 47393500 -23.165 31.0006 -9.67951 27.9403 32.267 13.7383 -8.60921 13.0782 -32.6244 TIMING: 47393500 CPU: 54598, 0.00841939/step Wall: 54598, 0.00841939/step, 6.09587 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47393500 1836.5785 10338.2573 6862.8361 85.0079 -67888.6667 -672.1723 0.0000 0.0000 21846.4596 -27591.6997 308.7234 -49438.1593 -27418.7452 309.0703 127.0784 177.1948 309317.2268 -8.3648 -7.8408 LDB: ============= START OF LOAD BALANCING ============== 54603.6 LDB: ============== END OF LOAD BALANCING =============== 54603.6 LDB: =============== DONE WITH MIGRATION ================ 54603.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54603.9 LDB: Largest compute 952 load 0.042437 is 14.3% of average load 0.297282 LDB: Average compute 0.010219 is 3.4% of average load 0.297282 LDB: TIME 54603.9 LOAD: AVG 0.297282 MAX 0.321921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54603.9 LOAD: AVG 0.297282 MAX 0.321921 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54603.9 LOAD: AVG 0.297282 MAX 0.313577 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54603.9 LDB: =============== DONE WITH MIGRATION ================ 54603.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47394000 -36.0231 249.569 -269.825 249.569 619.795 -31.6782 -269.825 -31.6782 88.7873 GPRESSURE: 47394000 117.628 145.39 -199.915 203.744 506.903 -229.291 -248.898 218.598 65.1973 PRESSAVG: 47394000 -23.4952 -8.40899 -33.2944 -8.40899 31.9261 17.0101 -33.2944 17.0101 15.1078 GPRESSAVG: 47394000 -23.9129 -8.40249 -32.6944 -7.72013 32.6459 15.9384 -31.3056 16.5843 14.7731 TIMING: 47394000 CPU: 54602.2, 0.00842719/step Wall: 54602.2, 0.00842719/step, 6.10035 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47394000 1786.2431 10249.0445 6841.0524 88.3814 -68059.6411 -483.5637 0.0000 0.0000 21827.9342 -27750.5492 308.4616 -49578.4834 -27582.3685 307.8484 224.1864 229.9096 309095.5574 7.8462 7.8354 PRESSURE: 47394500 -127.581 -59.5986 168.236 -59.5986 -126.746 -88.1901 168.236 -88.1901 270.904 GPRESSURE: 47394500 -158.365 33.28 137.985 -163.523 -127.166 -141.404 48.2651 26.9265 397.246 PRESSAVG: 47394500 -11.8918 22.4632 -19.5309 22.4632 26.9264 -11.651 -19.5309 -11.651 -1.93565 GPRESSAVG: 47394500 -12.5259 21.4399 -19.0682 21.4227 26.0397 -9.55335 -21.3444 -9.79483 -0.761321 TIMING: 47394500 CPU: 54606.4, 0.00838035/step Wall: 54606.4, 0.00838035/step, 6.06528 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47394500 1901.8111 10311.3031 6835.6529 77.6003 -67932.5730 -526.1910 0.0000 0.0000 21872.4224 -27459.9741 309.0902 -49332.3965 -27287.4424 308.1577 5.5256 37.2386 309591.9069 4.3663 4.2508 WRITING COORDINATES TO DCD FILE AT STEP 47395000 WRITING COORDINATES TO RESTART FILE AT STEP 47395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47395000 228.764 -315.682 11.6408 -315.682 28.349 -203.947 11.6408 -203.947 100.055 GPRESSURE: 47395000 343.004 -353.845 44.4142 -339.434 13.0677 -151.635 -20.8508 -79.2849 93.7783 PRESSAVG: 47395000 5.58481 -31.6625 8.73362 -31.6625 -11.8253 29.5638 8.73362 29.5638 14.889 GPRESSAVG: 47395000 5.50967 -33.5052 7.21994 -29.4833 -12.5269 28.8981 10.2645 28.0636 14.5234 TIMING: 47395000 CPU: 54610.6, 0.00838561/step Wall: 54610.6, 0.00838561/step, 6.06792 hours remaining, 3852.328125 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: 47395000 1869.6038 10332.1102 6847.8920 80.2765 -67675.0634 -676.0131 0.0000 0.0000 21833.4664 -27387.7275 308.5397 -49221.1939 -27226.9953 308.7230 119.0561 149.9501 310357.6022 2.8828 2.5021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47395000 PRESSURE: 47395500 -406.679 196.407 227.101 196.407 -650.393 66.6519 227.101 66.6519 -462.483 GPRESSURE: 47395500 -419.157 149.743 58.1022 117.197 -554.971 185.351 134.336 -26.6462 -476.838 PRESSAVG: 47395500 -2.62288 40.9316 19.0423 40.9316 46.157 -86.6152 19.0423 -86.6152 4.68033 GPRESSAVG: 47395500 -1.56778 42.0159 18.9537 39.4717 48.1557 -86.1772 17.4784 -86.4705 6.0536 TIMING: 47395500 CPU: 54614.8, 0.00843228/step Wall: 54614.8, 0.00843228/step, 6.10052 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47395500 1865.1297 10321.2171 6798.8283 83.3679 -67884.3577 -635.2555 0.0000 0.0000 22210.8588 -27240.2114 313.8729 -49451.0702 -27062.2119 310.4174 -506.5183 -483.6551 309893.5628 16.0715 17.5472 LDB: ============= START OF LOAD BALANCING ============== 54617 LDB: ============== END OF LOAD BALANCING =============== 54617 LDB: =============== DONE WITH MIGRATION ================ 54617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54617.4 LDB: Largest compute 754 load 0.044120 is 14.8% of average load 0.298263 LDB: Average compute 0.010249 is 3.4% of average load 0.298263 LDB: TIME 54617.4 LOAD: AVG 0.298263 MAX 0.321825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54617.4 LOAD: AVG 0.298263 MAX 0.321825 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54617.4 LOAD: AVG 0.298263 MAX 0.314456 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54617.4 LDB: =============== DONE WITH MIGRATION ================ 54617.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47396000 246.834 -190.262 -419.476 -190.262 935.335 -367.616 -419.476 -367.616 186.585 GPRESSURE: 47396000 41.8946 79.9025 -358.652 -365.474 1015.31 -322.842 -565.947 -273.245 250.572 PRESSAVG: 47396000 -43.2939 27.5612 -65.9243 27.5612 46.9853 50.4045 -65.9243 50.4045 -10.4188 GPRESSAVG: 47396000 -42.2231 24.8577 -65.7615 28.4539 46.3144 49.9247 -65.4187 51.2751 -10.5598 TIMING: 47396000 CPU: 54619, 0.00838703/step Wall: 54619, 0.00838703/step, 6.06662 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47396000 1824.8125 10415.4682 6917.1049 87.2537 -67633.5257 -577.9760 0.0000 0.0000 21858.8327 -27108.0297 308.8982 -48966.8624 -26937.4568 310.5042 456.2512 435.9238 311590.8254 -2.2425 -2.1562 PRESSURE: 47396500 -71.8424 -94.4356 229.529 -94.4356 274.797 349.186 229.529 349.186 464.186 GPRESSURE: 47396500 -88.6105 54.4492 246.751 -74.8745 269.81 180.365 -62.4885 207.437 553.164 PRESSAVG: 47396500 -81.9632 38.7383 0.930374 38.7383 3.89741 -50.2456 0.930374 -50.2456 8.33714 GPRESSAVG: 47396500 -81.1819 40.239 -0.378457 36.8037 1.66999 -52.6215 1.80636 -48.802 8.07132 TIMING: 47396500 CPU: 54623.1, 0.00833876/step Wall: 54623.1, 0.00833876/step, 6.03054 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47396500 1876.5091 10435.6632 6883.9203 92.8457 -67956.0623 -338.8117 0.0000 0.0000 21981.8182 -27024.1175 310.6362 -49005.9357 -26860.7505 311.0035 222.3803 244.7879 311821.1952 -23.2429 -23.8135 PRESSURE: 47397000 417.469 280.306 -246.842 280.306 490.274 3.48907 -246.842 3.48907 -135.36 GPRESSURE: 47397000 301.857 107.7 -177.39 312.335 514.912 16.4109 -286.164 186.258 -10.8018 PRESSAVG: 47397000 29.1908 35.5884 46.7036 35.5884 22.3458 -4.62681 46.7036 -4.62681 -14.6426 GPRESSAVG: 47397000 29.3316 36.8781 45.4604 37.2818 22.1123 -4.31533 45.9736 -3.99695 -13.0733 TIMING: 47397000 CPU: 54627.3, 0.0083847/step Wall: 54627.3, 0.0083847/step, 6.06261 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47397000 1832.0751 10325.2149 6842.9983 88.2644 -67548.1242 -714.5023 0.0000 0.0000 21756.5492 -27417.5246 307.4528 -49174.0738 -27252.0123 310.4675 257.4612 268.6556 311664.5794 12.2980 12.7902 LDB: ============= START OF LOAD BALANCING ============== 54630.4 LDB: ============== END OF LOAD BALANCING =============== 54630.4 LDB: =============== DONE WITH MIGRATION ================ 54630.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54630.8 LDB: Largest compute 138 load 0.041789 is 14.1% of average load 0.296907 LDB: Average compute 0.010235 is 3.4% of average load 0.296907 LDB: TIME 54630.8 LOAD: AVG 0.296907 MAX 0.314944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54630.8 LOAD: AVG 0.296907 MAX 0.314944 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54630.8 LOAD: AVG 0.296907 MAX 0.313003 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54630.8 LDB: =============== DONE WITH MIGRATION ================ 54630.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47397500 269.845 106.296 236.576 106.296 728.275 190.468 236.576 190.468 496.724 GPRESSURE: 47397500 276.656 -34.2997 308.931 201.462 790.802 38.2523 7.0773 106.557 540.032 PRESSAVG: 47397500 -46.4058 6.22624 -11.3074 6.22624 9.69678 -52.6929 -11.3074 -52.6929 -23.1707 GPRESSAVG: 47397500 -45.0629 5.90453 -10.3564 8.23524 9.64578 -53.1026 -9.15973 -49.5264 -25.6685 TIMING: 47397500 CPU: 54631.6, 0.00842807/step Wall: 54631.6, 0.00842807/step, 6.09279 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47397500 1817.2582 10366.5055 6862.7899 85.2961 -67774.8280 -442.6302 0.0000 0.0000 21993.8993 -27091.7092 310.8069 -49085.6086 -26920.7940 309.8833 498.2813 535.8299 310512.8185 -19.9599 -20.3619 PRESSURE: 47398000 -387.274 190.109 -34.3208 190.109 -165.081 393.733 -34.3208 393.733 55.1922 GPRESSURE: 47398000 -328.089 203.495 -11.9206 261.967 -56.4556 170.595 4.81395 353.673 -45.4169 PRESSAVG: 47398000 -0.452138 -47.312 19.355 -47.312 45.0301 -11.4463 19.355 -11.4463 -34.9971 GPRESSAVG: 47398000 -2.59733 -46.9393 21.4725 -45.0186 46.4443 -12.0191 18.4983 -12.0837 -35.4637 TIMING: 47398000 CPU: 54635.8, 0.00839713/step Wall: 54635.8, 0.00839714/step, 6.06926 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47398000 1924.8235 10347.9884 6857.1032 75.4985 -67937.3440 -644.2903 0.0000 0.0000 22051.9972 -27324.2234 311.6279 -49376.2207 -27141.3309 310.8364 -165.7210 -143.3206 310700.8206 3.1936 2.7944 PRESSURE: 47398500 -289.395 265.546 78.298 265.546 290.533 5.98575 78.298 5.98575 -229.095 GPRESSURE: 47398500 -348.665 252.148 218.733 221.889 367.041 -77.9735 -124.221 132.233 -186.033 PRESSAVG: 47398500 1.52897 3.95159 -12.6324 3.95159 47.5697 24.2623 -12.6324 24.2623 17.0191 GPRESSAVG: 47398500 1.34257 4.80811 -13.9027 1.50556 46.519 22.139 -11.3858 23.3046 16.6628 TIMING: 47398500 CPU: 54639.9, 0.00838625/step Wall: 54639.9, 0.00838625/step, 6.06023 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47398500 1925.9923 10441.9048 6728.3673 62.5731 -67577.8348 -752.6367 0.0000 0.0000 21898.4968 -27273.1372 309.4587 -49171.6340 -27104.7072 310.9298 -75.9854 -55.8855 310984.6017 22.0392 21.5081 LDB: ============= START OF LOAD BALANCING ============== 54643.9 LDB: ============== END OF LOAD BALANCING =============== 54643.9 LDB: =============== DONE WITH MIGRATION ================ 54643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54644.2 LDB: Largest compute 138 load 0.041242 is 13.9% of average load 0.297429 LDB: Average compute 0.010219 is 3.4% of average load 0.297429 LDB: TIME 54644.2 LOAD: AVG 0.297429 MAX 0.319327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54644.2 LOAD: AVG 0.297429 MAX 0.319327 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54644.2 LOAD: AVG 0.297429 MAX 0.312816 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54644.2 LDB: =============== DONE WITH MIGRATION ================ 54644.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47399000 262.956 -48.9798 325.908 -48.9798 265.309 -466.823 325.908 -466.823 -295.8 GPRESSURE: 47399000 347.825 -149.472 253.875 -94.3779 127.273 -402.6 134.987 -343.352 -189.757 PRESSAVG: 47399000 -40.9098 42.2401 -73.5465 42.2401 43.2257 -38.4637 -73.5465 -38.4637 -7.43861 GPRESSAVG: 47399000 -41.0701 41.8427 -74.5007 40.9634 44.3397 -39.0358 -73.9561 -38.8819 -6.83585 TIMING: 47399000 CPU: 54644.1, 0.00837409/step Wall: 54644.1, 0.00837409/step, 6.05028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47399000 1928.5599 10435.0352 6805.3371 85.4132 -67601.2879 -645.4813 0.0000 0.0000 21681.7953 -27310.6285 306.3964 -48992.4238 -27146.7582 310.1020 77.4883 95.1137 311194.2704 -1.7076 -1.1888 PRESSURE: 47399500 -137.731 318.542 -194.346 318.542 -269.156 -310.041 -194.346 -310.041 -270.525 GPRESSURE: 47399500 -155.744 360.509 -97.4946 260.616 -259.244 -234.667 -456.225 -280.799 -202.128 PRESSAVG: 47399500 28.1479 68.4651 -79.9409 68.4651 -44.3171 6.24672 -79.9409 6.24672 -19.4821 GPRESSAVG: 47399500 27.6918 66.5258 -79.1584 68.3686 -44.1066 7.02268 -80.8602 7.82323 -20.5641 TIMING: 47399500 CPU: 54648.3, 0.00834699/step Wall: 54648.3, 0.00834699/step, 6.02954 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47399500 1787.0720 10292.5137 6805.0916 92.1256 -67600.0308 -782.3026 0.0000 0.0000 22006.2499 -27399.2807 310.9814 -49405.5306 -27221.7589 310.1166 -225.8042 -205.7054 311224.7047 -11.8837 -12.3263 WRITING COORDINATES TO DCD FILE AT STEP 47400000 WRITING COORDINATES TO RESTART FILE AT STEP 47400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47400000 204.064 411.401 -89.7184 411.401 206.928 -101.131 -89.7184 -101.131 406.429 GPRESSURE: 47400000 136.042 483.992 -56.3984 369.866 320.946 -94.3959 -113.248 162.683 446.866 PRESSAVG: 47400000 21.2258 -7.8762 -64.4904 -7.8762 -33.9613 0.0848716 -64.4904 0.0848716 -3.28593 GPRESSAVG: 47400000 20.467 -9.1546 -62.5878 -8.65597 -33.4751 1.5314 -65.5334 0.83093 -3.64534 TIMING: 47400000 CPU: 54652.5, 0.00838271/step Wall: 54652.5, 0.00838271/step, 6.05418 hours remaining, 3852.328125 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: 47400000 1821.8446 10272.4013 6825.3702 86.2705 -68012.7552 -637.1124 0.0000 0.0000 21962.1278 -27681.8532 310.3579 -49643.9810 -27508.1386 308.7771 272.4737 301.2848 309076.2682 -5.3405 -5.5512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47400000 LDB: ============= START OF LOAD BALANCING ============== 54657.2 LDB: ============== END OF LOAD BALANCING =============== 54657.2 LDB: =============== DONE WITH MIGRATION ================ 54657.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54657.6 LDB: Largest compute 952 load 0.041711 is 14.0% of average load 0.297091 LDB: Average compute 0.010212 is 3.4% of average load 0.297091 LDB: TIME 54657.6 LOAD: AVG 0.297091 MAX 0.318176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54657.6 LOAD: AVG 0.297091 MAX 0.318176 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54657.6 LOAD: AVG 0.297091 MAX 0.313255 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54657.6 LDB: =============== DONE WITH MIGRATION ================ 54657.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47400500 101.521 532.504 -9.88532 532.504 633.5 242.565 -9.88532 242.565 575.881 GPRESSURE: 47400500 133.768 278.362 71.2254 521.423 509.717 217.503 -16.8288 18.5238 760.63 PRESSAVG: 47400500 -50.881 -39.0608 -20.4846 -39.0608 20.9783 15.0514 -20.4846 15.0514 19.2141 GPRESSAVG: 47400500 -48.8976 -39.3009 -20.2722 -39.9562 20.6222 13.3408 -21.1806 13.6611 19.8666 TIMING: 47400500 CPU: 54656.7, 0.00840101/step Wall: 54656.7, 0.008401/step, 6.06622 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47400500 1884.3106 10255.8586 6846.6381 88.2017 -67942.3451 -670.4919 0.0000 0.0000 21942.7686 -27595.0594 310.0843 -49537.8281 -27419.3368 307.8532 436.9673 468.0382 309790.9972 -3.5629 -2.8029 PRESSURE: 47401000 242.985 -120.557 -38.3422 -120.557 -105.313 -108.926 -38.3422 -108.926 78.8222 GPRESSURE: 47401000 123.333 -197.237 95.9535 -94.9217 75.4528 -24.238 82.3684 -239.136 121.778 PRESSAVG: 47401000 -49.486 -82.9645 -25.3847 -82.9645 52.9698 22.7455 -25.3847 22.7455 1.32307 GPRESSAVG: 47401000 -49.3085 -83.7685 -26.8103 -83.321 54.5373 25.0307 -25.1247 23.2193 0.42343 TIMING: 47401000 CPU: 54660.9, 0.00836815/step Wall: 54660.9, 0.00836816/step, 6.04134 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47401000 1875.2060 10302.1146 6815.7738 84.3421 -67925.6623 -594.5581 0.0000 0.0000 21806.4299 -27636.3540 308.1577 -49442.7839 -27472.8095 309.1457 72.1648 106.8546 309518.0829 1.6023 1.8841 PRESSURE: 47401500 224.405 168.163 271.392 168.163 -397.897 -64.8574 271.392 -64.8574 -111.904 GPRESSURE: 47401500 408.794 378.074 275.326 238.735 -509.043 -151.789 242.175 -80.3671 -102.982 PRESSAVG: 47401500 45.6903 5.57374 48.4909 5.57374 -3.9497 1.92071 48.4909 1.92071 8.51923 GPRESSAVG: 47401500 47.3778 6.01651 47.7106 6.56151 -5.59362 0.398993 50.8513 3.01391 8.1584 TIMING: 47401500 CPU: 54665.1, 0.00834749/step Wall: 54665.1, 0.00834749/step, 6.02526 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47401500 1861.3459 10385.0755 6842.4656 80.5006 -67701.2046 -796.1825 0.0000 0.0000 21846.5207 -27481.4789 308.7242 -49327.9996 -27316.5685 308.9905 -95.1319 -67.7440 310366.9833 16.7533 16.6475 LDB: ============= START OF LOAD BALANCING ============== 54670.6 LDB: ============== END OF LOAD BALANCING =============== 54670.6 LDB: =============== DONE WITH MIGRATION ================ 54670.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54671 LDB: Largest compute 952 load 0.043396 is 14.6% of average load 0.297320 LDB: Average compute 0.010211 is 3.4% of average load 0.297320 LDB: TIME 54671 LOAD: AVG 0.29732 MAX 0.319424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54671 LOAD: AVG 0.29732 MAX 0.319424 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54671 LOAD: AVG 0.29732 MAX 0.312753 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54671 LDB: =============== DONE WITH MIGRATION ================ 54671 Info: useSync: 1 useProxySync: 0 PRESSURE: 47402000 -132.013 -170.893 175.949 -170.893 -414.222 275.242 175.949 275.242 -122.245 GPRESSURE: 47402000 -156.237 139.005 141.368 -36.5493 -315.145 354.16 20.3575 79.8488 -151.712 PRESSAVG: 47402000 -49.2705 11.8451 -26.753 11.8451 -15.7082 41.6139 -26.753 41.6139 -2.17648 GPRESSAVG: 47402000 -50.6567 13.6024 -27.3889 14.6497 -15.4181 41.0341 -27.3893 39.413 -2.23192 TIMING: 47402000 CPU: 54669.3, 0.0084172/step Wall: 54669.3, 0.0084172/step, 6.07441 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47402000 1834.7041 10322.2970 6841.9080 83.1061 -67863.6901 -703.7678 0.0000 0.0000 22050.7962 -27434.6464 311.6109 -49485.4426 -27253.3598 309.2654 -222.8267 -207.6981 310815.6726 -22.3851 -22.7689 PRESSURE: 47402500 295.692 -123.373 222.448 -123.373 345.687 -171.055 222.448 -171.055 66.2322 GPRESSURE: 47402500 297.252 -175.017 117.047 -140.156 421.852 -185.985 62.5034 -10.1933 28.1832 PRESSAVG: 47402500 36.5591 -39.363 28.2817 -39.363 -29.4671 3.07413 28.2817 3.07413 -4.36172 GPRESSAVG: 47402500 37.8101 -38.5213 29.7517 -40.1649 -30.1848 3.61195 30.2152 4.02471 -6.71395 TIMING: 47402500 CPU: 54673.5, 0.00840814/step Wall: 54673.5, 0.00840814/step, 6.06671 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47402500 1879.2591 10266.5544 6851.7872 80.6593 -67846.2705 -643.7563 0.0000 0.0000 21991.1553 -27420.6114 310.7681 -49411.7667 -27244.5163 309.9327 235.8703 249.0956 311226.8846 0.9101 0.3038 PRESSURE: 47403000 -353.528 -264.667 -7.14072 -264.667 412.471 23.6648 -7.14072 23.6648 -15.32 GPRESSURE: 47403000 -308.997 -134.89 -52.6559 -240.41 381.582 80.2642 -326.226 59.9973 61.5929 PRESSAVG: 47403000 -49.8211 -6.27506 -42.4232 -6.27506 4.78181 100.01 -42.4232 100.01 23.874 GPRESSAVG: 47403000 -52.5645 -8.53667 -41.3793 -4.88412 6.36434 98.8619 -42.4498 101.582 23.6304 TIMING: 47403000 CPU: 54677.7, 0.00838909/step Wall: 54677.7, 0.00838909/step, 6.0518 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47403000 1884.9091 10340.4933 6825.1518 72.1618 -67700.5310 -667.6758 0.0000 0.0000 21979.2265 -27266.2644 310.5995 -49245.4909 -27095.9258 309.7930 14.5411 44.7261 310327.6063 -7.0551 -7.5232 PRESSURE: 47403500 187.408 -209.931 364.159 -209.931 -1120.35 185.714 364.159 185.714 225.525 GPRESSURE: 47403500 112.022 -182.744 131.195 -91.2306 -1019.67 220.606 269.34 -52.9626 157.074 PRESSAVG: 47403500 -49.6954 -6.15932 13.3952 -6.15932 -6.7295 73.6992 13.3952 73.6992 -31.4148 GPRESSAVG: 47403500 -48.2031 -5.38812 14.2911 -7.95858 -7.48491 74.6613 12.2611 73.998 -31.7089 TIMING: 47403500 CPU: 54681.9, 0.00838724/step Wall: 54681.9, 0.00838724/step, 6.0493 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47403500 1901.5025 10456.0883 6875.9243 84.3573 -67806.9520 -695.6689 0.0000 0.0000 22053.4018 -27131.3467 311.6478 -49184.7485 -26957.9878 310.6507 -235.8061 -250.1914 310705.3841 -29.2799 -29.1323 LDB: ============= START OF LOAD BALANCING ============== 54684.1 LDB: ============== END OF LOAD BALANCING =============== 54684.1 LDB: =============== DONE WITH MIGRATION ================ 54684.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54684.4 LDB: Largest compute 754 load 0.046900 is 15.8% of average load 0.296992 LDB: Average compute 0.010222 is 3.4% of average load 0.296992 LDB: TIME 54684.4 LOAD: AVG 0.296992 MAX 0.318516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54684.4 LOAD: AVG 0.296992 MAX 0.318516 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54684.4 LOAD: AVG 0.296992 MAX 0.312458 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54684.4 LDB: =============== DONE WITH MIGRATION ================ 54684.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47404000 187.627 240.835 -139.031 240.835 -498.308 258.391 -139.031 258.391 670.345 GPRESSURE: 47404000 338.241 99.4919 -202.442 -9.41087 -581.844 67.8578 76.1482 148.778 633.166 PRESSAVG: 47404000 50.8477 -13.6687 37.9123 -13.6687 -34.7375 6.98998 37.9123 6.98998 17.5253 GPRESSAVG: 47404000 51.0263 -13.9724 38.3575 -13.6203 -34.5373 7.89866 37.7834 6.61754 18.2232 TIMING: 47404000 CPU: 54686.1, 0.00842735/step Wall: 54686.1, 0.00842735/step, 6.07706 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47404000 1834.1242 10223.5303 6772.4596 81.3884 -67748.0617 -615.6167 0.0000 0.0000 22158.2835 -27293.8923 313.1299 -49452.1757 -27109.9306 311.0745 119.8882 129.8540 311337.7501 11.2118 11.5707 PRESSURE: 47404500 339.131 -199.917 -343.965 -199.917 -305.111 59.3139 -343.965 59.3139 88.8579 GPRESSURE: 47404500 346.528 -247.337 -372.191 5.34747 -241.766 85.9943 -258.009 -30.26 83.6121 PRESSAVG: 47404500 -60.0732 -17.6453 -25.8033 -17.6453 44.3666 -62.2795 -25.8033 -62.2795 -12.1809 GPRESSAVG: 47404500 -61.2246 -17.2123 -26.0455 -17.0883 42.6647 -63.9393 -24.8558 -63.1023 -12.2693 TIMING: 47404500 CPU: 54690.3, 0.00842831/step Wall: 54690.3, 0.00842831/step, 6.07658 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47404500 1863.5181 10406.9217 6828.4048 91.7924 -67766.0796 -575.7916 0.0000 0.0000 21970.1476 -27181.0866 310.4712 -49151.2343 -27010.8955 310.0540 40.9593 62.7913 310884.7407 -9.2958 -10.2764 WRITING COORDINATES TO DCD FILE AT STEP 47405000 WRITING COORDINATES TO RESTART FILE AT STEP 47405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47405000 623.515 -276.604 -30.6324 -276.604 446.928 -385.415 -30.6324 -385.415 19.8861 GPRESSURE: 47405000 628.472 -429.894 -121.521 -316.582 532.005 -335.427 178.976 -223.594 14.1305 PRESSAVG: 47405000 -39.6936 -57.5312 -58.3316 -57.5312 2.61066 -52.2469 -58.3316 -52.2469 -20.9093 GPRESSAVG: 47405000 -37.2578 -55.6807 -57.7653 -57.4056 2.79594 -52.432 -58.9811 -52.3899 -19.6103 TIMING: 47405000 CPU: 54694.5, 0.00838846/step Wall: 54694.5, 0.00838846/step, 6.04668 hours remaining, 3852.328125 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: 47405000 1846.2421 10483.7765 6849.8449 91.0070 -67746.6204 -492.6518 0.0000 0.0000 21835.1453 -27133.2565 308.5635 -48968.4017 -26965.5246 310.0261 363.4431 391.5358 310077.7507 -19.3308 -18.0241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47405000 LDB: ============= START OF LOAD BALANCING ============== 54697.5 LDB: ============== END OF LOAD BALANCING =============== 54697.5 LDB: =============== DONE WITH MIGRATION ================ 54697.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54697.9 LDB: Largest compute 952 load 0.041408 is 13.9% of average load 0.296939 LDB: Average compute 0.010197 is 3.4% of average load 0.296939 LDB: TIME 54697.9 LOAD: AVG 0.296939 MAX 0.316752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54697.9 LOAD: AVG 0.296939 MAX 0.316752 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54697.9 LOAD: AVG 0.296939 MAX 0.312903 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54697.9 LDB: =============== DONE WITH MIGRATION ================ 54697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47405500 -478.012 -267.815 412.214 -267.815 -293.218 346.674 412.214 346.674 -1319.94 GPRESSURE: 47405500 -471.496 -170.063 347.75 -301.397 -217.72 346.497 530.909 143.719 -1405.88 PRESSAVG: 47405500 4.46292 10.4462 -24.3799 10.4462 -49.7062 -45.2012 -24.3799 -45.2012 -24.1567 GPRESSAVG: 47405500 4.04917 10.1822 -24.007 13.1728 -51.0372 -44.0365 -24.3033 -44.7853 -24.9716 TIMING: 47405500 CPU: 54698.7, 0.00838194/step Wall: 54698.7, 0.00838194/step, 6.04082 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47405500 1904.8506 10316.1966 6908.8012 86.4423 -67573.9481 -747.9279 0.0000 0.0000 21881.3502 -27224.2350 309.2164 -49105.5853 -27050.2840 310.0304 -697.0559 -698.3648 312323.3786 -23.1333 -23.9865 PRESSURE: 47406000 -242.338 -216.749 -411.961 -216.749 -235.701 -443.494 -411.961 -443.494 -419.364 GPRESSURE: 47406000 -287.667 -24.2754 -310.069 -185.536 -251.869 -520.421 -369.132 -279.121 -276.013 PRESSAVG: 47406000 -16.4196 -37.8989 -40.553 -37.8989 26.6575 -13.9698 -40.553 -13.9698 3.01306 GPRESSAVG: 47406000 -14.4359 -34.1726 -38.6482 -37.9844 27.2626 -13.0707 -40.5866 -13.181 5.54511 TIMING: 47406000 CPU: 54702.8, 0.00832903/step Wall: 54702.8, 0.00832903/step, 6.00153 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47406000 1907.2501 10368.1691 6922.0023 71.0660 -67807.7638 -529.6828 0.0000 0.0000 21898.3513 -27170.6078 309.4567 -49068.9591 -26996.3245 310.0316 -299.1344 -271.8495 311287.6177 4.4170 6.1239 PRESSURE: 47406500 -113.608 67.8193 -180.098 67.8193 -425.697 231.257 -180.098 231.257 -381.168 GPRESSURE: 47406500 -44.7165 -6.28755 -187.463 107.3 -504.405 191.425 60.7557 210.578 -328.684 PRESSAVG: 47406500 44.9937 -16.2519 11.4331 -16.2519 -64.8784 62.3518 11.4331 62.3518 -16.4715 GPRESSAVG: 47406500 46.1866 -17.3281 10.8411 -14.713 -63.0266 60.0552 10.4204 63.1058 -17.7353 TIMING: 47406500 CPU: 54707, 0.00838361/step Wall: 54707, 0.00838361/step, 6.03969 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47406500 1897.0554 10466.1767 6941.0909 94.3232 -67744.9711 -654.3796 0.0000 0.0000 22093.7002 -26907.0042 312.2172 -49000.7043 -26733.6744 311.5452 -306.8245 -292.6018 311813.2808 -12.1187 -11.5251 LDB: ============= START OF LOAD BALANCING ============== 54710.9 LDB: ============== END OF LOAD BALANCING =============== 54710.9 LDB: =============== DONE WITH MIGRATION ================ 54710.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54711.3 LDB: Largest compute 754 load 0.044876 is 15.1% of average load 0.297432 LDB: Average compute 0.010209 is 3.4% of average load 0.297432 LDB: TIME 54711.3 LOAD: AVG 0.297432 MAX 0.318747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54711.3 LOAD: AVG 0.297432 MAX 0.318747 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54711.3 LOAD: AVG 0.297432 MAX 0.313536 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54711.3 LDB: =============== DONE WITH MIGRATION ================ 54711.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47407000 -245.84 74.3901 248.953 74.3901 -248.914 17.1619 248.953 17.1619 -766.048 GPRESSURE: 47407000 -198.8 -87.4024 88.9586 94.3953 -288.764 32.7409 627.589 -32.913 -687.134 PRESSAVG: 47407000 33.1914 9.56914 3.81846 9.56914 4.13396 -15.1881 3.81846 -15.1881 -25.9585 GPRESSAVG: 47407000 33.2478 9.29858 1.52613 10.2549 3.85197 -17.2264 3.72517 -16.2403 -25.1601 TIMING: 47407000 CPU: 54711.2, 0.00839675/step Wall: 54711.2, 0.00839675/step, 6.04799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47407000 1918.8721 10372.7923 6775.0310 87.0988 -67552.9623 -831.9246 0.0000 0.0000 21981.5093 -27249.5834 310.6318 -49231.0927 -27083.4276 310.5745 -420.2672 -391.5658 310632.9940 3.7889 3.9799 PRESSURE: 47407500 292.454 -97.6962 462.982 -97.6962 -139.075 -226.241 462.982 -226.241 466.957 GPRESSURE: 47407500 294.849 -182.755 427.437 -211.223 -75.3667 -150.759 565.165 -67.6576 521.606 PRESSAVG: 47407500 4.83943 -14.2529 20.6987 -14.2529 8.21524 13.6821 20.6987 13.6821 -20.154 GPRESSAVG: 47407500 5.1167 -14.2384 21.2253 -11.6724 8.44155 14.0857 21.8846 14.6718 -20.7322 TIMING: 47407500 CPU: 54715.4, 0.00838521/step Wall: 54715.4, 0.00838521/step, 6.03852 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47407500 1844.4174 10313.3705 6815.2995 80.6134 -67925.4680 -616.6969 0.0000 0.0000 22024.0555 -27464.4085 311.2330 -49488.4640 -27294.3670 309.7139 206.7786 247.0293 309702.4618 -2.3664 -2.3913 PRESSURE: 47408000 -803.607 99.1689 206.514 99.1689 -180.631 274.717 206.514 274.717 -147.702 GPRESSURE: 47408000 -744.274 -1.78574 204.182 235.335 -172.569 496.554 175.115 309.323 -171.733 PRESSAVG: 47408000 43.6972 -83.4214 -53.03 -83.4214 -43.7707 -20.5664 -53.03 -20.5664 -10.585 GPRESSAVG: 47408000 42.5144 -84.2296 -55.0803 -82.9726 -44.2181 -21.8112 -49.3156 -22.3194 -9.89042 TIMING: 47408000 CPU: 54719.6, 0.00832801/step Wall: 54719.6, 0.00832801/step, 5.99617 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47408000 1863.2416 10374.1289 6812.4802 92.0467 -67943.1704 -688.5734 0.0000 0.0000 21897.6061 -27592.2403 309.4461 -49489.8464 -27419.2192 308.6037 -377.3134 -362.8590 310688.0311 -3.5529 -3.8647 LDB: ============= START OF LOAD BALANCING ============== 54724.3 LDB: ============== END OF LOAD BALANCING =============== 54724.3 LDB: =============== DONE WITH MIGRATION ================ 54724.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54724.7 LDB: Largest compute 754 load 0.043802 is 14.7% of average load 0.297966 LDB: Average compute 0.010243 is 3.4% of average load 0.297966 LDB: TIME 54724.7 LOAD: AVG 0.297966 MAX 0.32361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54724.7 LOAD: AVG 0.297966 MAX 0.32361 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54724.7 LOAD: AVG 0.297966 MAX 0.313875 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54724.7 LDB: =============== DONE WITH MIGRATION ================ 54724.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47408500 296.933 -97.9127 39.3626 -97.9127 174.15 -190.031 39.3626 -190.031 238.566 GPRESSURE: 47408500 439.638 31.9819 162.766 -37.0453 171.272 -387.428 -90.8678 -22.9052 147.852 PRESSAVG: 47408500 57.266 -39.3977 65.9909 -39.3977 -46.1673 -46.4369 65.9909 -46.4369 -9.70841 GPRESSAVG: 47408500 56.3313 -37.4023 67.486 -37.968 -46.2112 -47.2548 63.1575 -45.2 -10.3929 TIMING: 47408500 CPU: 54723.8, 0.00845331/step Wall: 54723.8, 0.00845331/step, 6.08521 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47408500 1894.4383 10261.1357 6860.0713 81.9053 -68012.8439 -445.0127 0.0000 0.0000 21767.4797 -27592.8264 307.6072 -49360.3061 -27417.4504 309.0192 236.5498 252.9206 309409.3926 0.4634 -0.0909 PRESSURE: 47409000 -46.7412 97.1577 -68.9161 97.1577 113.7 70.5545 -68.9161 70.5545 -348.927 GPRESSURE: 47409000 -62.9519 296.49 -77.3625 158.71 90.3366 -11.2014 180.653 -75.1203 -246.853 PRESSAVG: 47409000 48.7364 -23.6173 19.3705 -23.6173 -48.968 35.79 19.3705 35.79 19.7506 GPRESSAVG: 47409000 47.0457 -25.6453 19.9219 -24.8421 -49.2445 34.4543 20.1196 38.1877 19.0286 TIMING: 47409000 CPU: 54728, 0.00839527/step Wall: 54728, 0.00839527/step, 6.04226 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47409000 1826.8068 10331.7240 6804.6683 69.9102 -67699.0912 -674.5133 0.0000 0.0000 21957.2082 -27383.2871 310.2884 -49340.4952 -27221.2671 308.8921 -93.9892 -73.1561 312121.3278 6.5063 5.6099 PRESSURE: 47409500 655.675 95.4197 319.271 95.4197 104.512 53.2856 319.271 53.2856 984.57 GPRESSURE: 47409500 760.816 174.61 266.232 173.22 48.3808 -165.972 173.19 -146.806 997.198 PRESSAVG: 47409500 49.5376 58.2438 -23.4933 58.2438 5.6123 39.9858 -23.4933 39.9858 20.8582 GPRESSAVG: 47409500 47.6689 58.5702 -22.7707 59.3226 5.8059 38.9136 -25.1458 38.7598 20.7019 TIMING: 47409500 CPU: 54732.2, 0.00838871/step Wall: 54732.2, 0.00838871/step, 6.03638 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47409500 1891.4221 10468.3295 6807.7012 76.2814 -67818.8975 -519.4814 0.0000 0.0000 21797.7857 -27296.8592 308.0355 -49094.6448 -27130.9413 310.8698 581.5855 602.1317 311301.5926 25.3360 24.7256 LDB: ============= START OF LOAD BALANCING ============== 54737.8 LDB: ============== END OF LOAD BALANCING =============== 54737.8 LDB: =============== DONE WITH MIGRATION ================ 54737.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54738.1 LDB: Largest compute 952 load 0.043741 is 14.7% of average load 0.297297 LDB: Average compute 0.010222 is 3.4% of average load 0.297297 LDB: TIME 54738.1 LOAD: AVG 0.297297 MAX 0.327192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54738.1 LOAD: AVG 0.297297 MAX 0.327192 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54738.1 LOAD: AVG 0.297297 MAX 0.313595 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54738.1 LDB: =============== DONE WITH MIGRATION ================ 54738.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47410000 WRITING COORDINATES TO RESTART FILE AT STEP 47410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47410000 442.342 39.1442 -232.999 39.1442 -17.5171 222.291 -232.999 222.291 298.883 GPRESSURE: 47410000 413.282 223.668 -412.515 62.5644 99.4679 265.518 -219.681 229.001 281.721 PRESSAVG: 47410000 67.7647 -5.25614 -32.7873 -5.25614 -21.5407 38.8987 -32.7873 38.8987 -24.5976 GPRESSAVG: 47410000 66.8016 -1.85281 -32.725 -4.98016 -20.2731 40.2413 -31.6466 38.8442 -24.2675 TIMING: 47410000 CPU: 54736.4, 0.00842829/step Wall: 54736.4, 0.00842829/step, 6.06369 hours remaining, 3852.328125 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: 47410000 1893.1094 10478.0260 6764.9760 92.2914 -67791.6290 -741.3043 0.0000 0.0000 21855.0488 -27449.4817 308.8447 -49304.5305 -27285.1611 309.7099 241.2360 264.8236 311269.2069 7.2088 7.4203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47410000 PRESSURE: 47410500 -459.672 -324.013 -256.016 -324.013 -723.91 177.168 -256.016 177.168 -19.7244 GPRESSURE: 47410500 -493.833 -292.512 -330.295 -214.162 -689.85 231.259 -188.24 43.0568 8.50138 PRESSAVG: 47410500 -30.8008 40.0976 -80.8254 40.0976 27.3978 7.5539 -80.8254 7.5539 -3.63172 GPRESSAVG: 47410500 -29.4921 40.7749 -79.934 40.0288 25.643 8.32284 -81.923 8.26622 -1.85481 TIMING: 47410500 CPU: 54740.6, 0.00840697/step Wall: 54740.6, 0.00840697/step, 6.04718 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47410500 1892.0512 10355.3106 6804.3537 74.8597 -67625.2675 -814.2271 0.0000 0.0000 21986.0114 -27326.9080 310.6954 -49312.9194 -27148.5689 309.7118 -401.1024 -391.7272 311930.9253 -2.3449 -1.9013 PRESSURE: 47411000 803.917 525.322 1.92325 525.322 244.555 561.237 1.92325 561.237 619.698 GPRESSURE: 47411000 779.392 445.298 1.16728 263.393 436.587 353.807 36.3804 494.912 493.286 PRESSAVG: 47411000 -21.271 58.3998 -42.4367 58.3998 -31.639 -29.5453 -42.4367 -29.5453 5.05822 GPRESSAVG: 47411000 -22.6061 57.8935 -41.002 59.0102 -30.9489 -30.7462 -42.4351 -30.1361 5.26667 TIMING: 47411000 CPU: 54744.8, 0.00836602/step Wall: 54744.8, 0.00836602/step, 6.01656 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47411000 1845.9105 10383.1533 6804.4623 68.3297 -67741.4147 -502.0707 0.0000 0.0000 22100.4579 -27041.1717 312.3127 -49141.6296 -26863.9866 310.8588 556.0569 569.7550 310810.6105 -15.9506 -16.0961 PRESSURE: 47411500 17.1131 491.189 -112.72 491.189 -617.875 -125.475 -112.72 -125.475 -841.265 GPRESSURE: 47411500 128.072 482.86 -16.3175 300.794 -521.201 -129.938 -32.3101 -123.346 -971.014 PRESSAVG: 47411500 62.4039 49.6413 -35.3499 49.6413 -1.01582 -9.19023 -35.3499 -9.19023 0.965773 GPRESSAVG: 47411500 63.4875 52.0361 -35.5326 50.2316 1.70704 -10.9952 -36.2898 -11.6275 -0.212691 TIMING: 47411500 CPU: 54749, 0.00840636/step Wall: 54749, 0.00840635/step, 6.0444 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47411500 1920.1215 10329.1031 6824.5841 92.1483 -67590.0744 -711.7425 0.0000 0.0000 21986.0224 -27149.8375 310.6956 -49135.8599 -26969.2103 311.2123 -480.6759 -454.7144 311588.0241 20.7846 21.6606 LDB: ============= START OF LOAD BALANCING ============== 54751.2 LDB: ============== END OF LOAD BALANCING =============== 54751.2 LDB: =============== DONE WITH MIGRATION ================ 54751.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54751.6 LDB: Largest compute 952 load 0.041419 is 13.9% of average load 0.297176 LDB: Average compute 0.010210 is 3.4% of average load 0.297176 LDB: TIME 54751.6 LOAD: AVG 0.297176 MAX 0.319721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54751.6 LOAD: AVG 0.297176 MAX 0.319721 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54751.6 LOAD: AVG 0.297176 MAX 0.313375 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54751.6 LDB: =============== DONE WITH MIGRATION ================ 54751.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47412000 62.3383 572.629 -16.7378 572.629 -194.371 378.249 -16.7378 378.249 -80.3049 GPRESSURE: 47412000 -16.3734 542.131 -277.026 419.091 -169.069 172.745 131.143 214.568 35.713 PRESSAVG: 47412000 -53.3069 -13.6717 -20.6875 -13.6717 48.7698 46.5001 -20.6875 46.5001 -47.3684 GPRESSAVG: 47412000 -55.2184 -15.1783 -20.0938 -10.9409 46.5246 45.5348 -21.751 47.0515 -46.5219 TIMING: 47412000 CPU: 54753.2, 0.0083825/step Wall: 54753.2, 0.0083825/step, 6.02609 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47412000 1876.4160 10510.3380 6805.8625 84.1087 -67662.4121 -692.8530 0.0000 0.0000 21705.9060 -27372.6340 306.7371 -49078.5400 -27205.8166 309.9483 -70.7793 -49.9099 311264.7800 -17.3019 -18.4052 PRESSURE: 47412500 -257.509 -282.302 323.709 -282.302 322.297 420.721 323.709 420.721 -587.249 GPRESSURE: 47412500 -89.4234 -238.069 338.545 -248.633 239.57 493.578 512.818 118.133 -610.094 PRESSAVG: 47412500 14.9095 14.2651 54.6802 14.2651 -6.05417 -31.8023 54.6802 -31.8023 16.1453 GPRESSAVG: 47412500 16.0104 12.9816 56.1979 14.8224 -6.14551 -30.4844 55.6304 -33.7964 17.0641 TIMING: 47412500 CPU: 54757.4, 0.00833606/step Wall: 54757.4, 0.00833606/step, 5.99154 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47412500 1914.3456 10276.5841 6828.8114 68.1789 -67962.2387 -572.3255 0.0000 0.0000 22051.8214 -27394.8228 311.6254 -49446.6442 -27219.6848 310.2331 -174.1538 -153.3160 310552.5667 8.3335 8.9763 PRESSURE: 47413000 18.0324 -373.813 -6.67687 -373.813 -484.881 99.8097 -6.67687 99.8097 62.4216 GPRESSURE: 47413000 103.644 -347.873 179.101 -231.579 -416.94 85.0204 76.848 111.591 -64.3325 PRESSAVG: 47413000 -0.0776374 -24.1428 52.6744 -24.1428 1.35039 -1.01602 52.6744 -1.01602 29.9528 GPRESSAVG: 47413000 1.76925 -23.1053 53.5668 -25.8931 0.838815 -2.06794 54.6541 1.58762 30.9398 TIMING: 47413000 CPU: 54761.6, 0.00837798/step Wall: 54761.6, 0.00837798/step, 6.02051 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47413000 1879.1726 10432.7433 6781.5758 92.8803 -67719.9888 -660.5696 0.0000 0.0000 22181.1446 -27013.0418 313.4530 -49194.1864 -26841.8117 310.6288 -134.8091 -125.8763 310738.0011 10.4085 11.1826 LDB: ============= START OF LOAD BALANCING ============== 54764.6 LDB: ============== END OF LOAD BALANCING =============== 54764.6 LDB: =============== DONE WITH MIGRATION ================ 54764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54765 LDB: Largest compute 952 load 0.042394 is 14.3% of average load 0.297181 LDB: Average compute 0.010220 is 3.4% of average load 0.297181 LDB: TIME 54765 LOAD: AVG 0.297181 MAX 0.320473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54765 LOAD: AVG 0.297181 MAX 0.320473 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54765 LOAD: AVG 0.297181 MAX 0.313395 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54765 LDB: =============== DONE WITH MIGRATION ================ 54765 Info: useSync: 1 useProxySync: 0 PRESSURE: 47413500 -242.153 -267.552 20.0155 -267.552 66.7206 41.2896 20.0155 41.2896 20.2335 GPRESSURE: 47413500 -18.8442 -114.496 154.848 -174.09 26.1409 88.2729 25.7733 -270.144 -31.2518 PRESSAVG: 47413500 6.06228 -19.1944 -12.9229 -19.1944 -10.5545 -67.4448 -12.9229 -67.4448 32.0318 GPRESSAVG: 47413500 7.10349 -18.5505 -14.5761 -18.5874 -9.68613 -67.4957 -11.9659 -67.4284 31.7651 TIMING: 47413500 CPU: 54765.8, 0.00843003/step Wall: 54765.8, 0.00843003/step, 6.05674 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47413500 1916.8874 10352.4232 6800.3952 92.1117 -67510.4753 -633.7309 0.0000 0.0000 22018.0300 -26964.3587 311.1479 -48982.3886 -26795.2512 311.6108 -51.7330 -7.9850 311582.8979 9.1799 9.7275 PRESSURE: 47414000 141.566 422.874 -133.205 422.874 -39.7037 197.097 -133.205 197.097 546.953 GPRESSURE: 47414000 37.7275 488.338 -254.3 457.999 -34.5347 254.119 -169.042 116.368 670.503 PRESSAVG: 47414000 -1.99303 -23.7672 29.9525 -23.7672 -17.1015 58.0999 29.9525 58.0999 -7.5827 GPRESSAVG: 47414000 -2.5541 -23.6289 30.1388 -24.1738 -16.4568 57.7433 28.9274 54.5954 -9.98944 TIMING: 47414000 CPU: 54770, 0.00848527/step Wall: 54770, 0.00848527/step, 6.09526 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47414000 1873.4669 10349.8549 6880.5542 93.5005 -67705.5675 -674.1632 0.0000 0.0000 21994.1866 -27188.1677 310.8110 -49182.3542 -27011.6414 311.3153 216.2715 224.5653 310403.3784 -8.8924 -9.6668 PRESSURE: 47414500 -244.343 111.98 126.582 111.98 221.991 -42.5693 126.582 -42.5693 449.239 GPRESSURE: 47414500 -274.502 21.245 89.2297 164.35 389.653 98.3311 156.324 -51.2414 357.137 PRESSAVG: 47414500 33.6743 -60.0454 45.5312 -60.0454 -82.5365 34.6701 45.5312 34.6701 13.4017 GPRESSAVG: 47414500 32.4644 -59.6491 45.0088 -60.6507 -82.6666 35.1405 47.2682 36.7128 12.952 TIMING: 47414500 CPU: 54774.2, 0.00841543/step Wall: 54774.2, 0.00841543/step, 6.04391 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47414500 1841.8016 10419.6006 6801.3516 91.2995 -67703.8419 -492.4889 0.0000 0.0000 22034.6651 -27007.6123 311.3830 -49042.2774 -26830.4269 311.2962 142.2956 157.4295 311291.0480 -11.8201 -12.4167 LDB: ============= START OF LOAD BALANCING ============== 54778.1 LDB: ============== END OF LOAD BALANCING =============== 54778.1 LDB: =============== DONE WITH MIGRATION ================ 54778.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54778.5 LDB: Largest compute 754 load 0.044621 is 15.0% of average load 0.297484 LDB: Average compute 0.010170 is 3.4% of average load 0.297484 LDB: TIME 54778.5 LOAD: AVG 0.297484 MAX 0.321305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54778.5 LOAD: AVG 0.297484 MAX 0.321305 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54778.5 LOAD: AVG 0.297484 MAX 0.313656 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54778.5 LDB: =============== DONE WITH MIGRATION ================ 54778.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47415000 WRITING COORDINATES TO RESTART FILE AT STEP 47415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47415000 -490.233 -145.065 33.7922 -145.065 195.488 185.698 33.7922 185.698 193.069 GPRESSURE: 47415000 -411.331 -256.966 139.05 -172.438 264.537 301.559 -52.8423 251.866 134.474 PRESSAVG: 47415000 79.3872 -48.4422 34.0898 -48.4422 -60.8503 68.4214 34.0898 68.4214 4.24122 GPRESSAVG: 47415000 78.9813 -47.4721 35.7868 -49.0457 -59.8776 68.0099 35.2057 71.2393 4.41361 TIMING: 47415000 CPU: 54778.6, 0.00877942/step Wall: 54778.6, 0.00877942/step, 6.30411 hours remaining, 3852.328125 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: 47415000 1935.5243 10333.5849 6845.3812 101.8854 -67537.4853 -735.7559 0.0000 0.0000 21947.9518 -27108.9135 310.1576 -49056.8653 -26940.1463 311.5984 -33.8920 -4.1068 311840.3736 7.5927 7.8391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47415000 PRESSURE: 47415500 -220.009 -249.369 306.043 -249.369 -77.9111 123.314 306.043 123.314 432.676 GPRESSURE: 47415500 -53.7729 -408.416 305.657 -241.831 -85.7748 72.5089 107.014 -19.1285 384.133 PRESSAVG: 47415500 29.3925 -24.6339 56.8902 -24.6339 -8.62343 -25.3508 56.8902 -25.3508 -0.947793 GPRESSAVG: 47415500 28.9819 -26.1313 57.2352 -24.6755 -9.30363 -24.8956 54.8292 -24.6989 0.70172 TIMING: 47415500 CPU: 54782.8, 0.00838312/step Wall: 54782.8, 0.00838312/step, 6.01838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47415500 1884.9742 10494.0811 6825.7486 78.8529 -67595.2057 -697.8101 0.0000 0.0000 21804.4743 -27204.8846 308.1300 -49009.3589 -27034.8958 309.9701 44.9187 81.5284 311365.7199 6.6071 6.7933 PRESSURE: 47416000 625.321 -158.46 -61.7967 -158.46 676.79 -93.8193 -61.7967 -93.8193 238.696 GPRESSURE: 47416000 703.844 -185.661 -96.4836 -24.2661 649.611 -4.98653 194.398 -71.7289 272.049 PRESSAVG: 47416000 40.8615 5.04932 25.2004 5.04932 -22.0122 10.0362 25.2004 10.0362 -3.24521 GPRESSAVG: 47416000 40.1711 5.70618 24.3035 6.46623 -22.0257 8.90297 27.512 11.0441 -3.38428 TIMING: 47416000 CPU: 54787, 0.00839323/step Wall: 54787, 0.00839323/step, 6.02447 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47416000 1863.1182 10483.9575 6792.5039 91.7358 -67936.3524 -435.7233 0.0000 0.0000 21876.1569 -27264.6034 309.1430 -49140.7603 -27092.3971 310.7503 513.6021 541.8348 311479.4478 5.2013 4.9204 LDB: ============= START OF LOAD BALANCING ============== 54791.8 LDB: ============== END OF LOAD BALANCING =============== 54791.8 LDB: =============== DONE WITH MIGRATION ================ 54791.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54792.1 LDB: Largest compute 952 load 0.045080 is 15.2% of average load 0.297552 LDB: Average compute 0.010215 is 3.4% of average load 0.297552 LDB: TIME 54792.1 LOAD: AVG 0.297552 MAX 0.320926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54792.1 LOAD: AVG 0.297552 MAX 0.320926 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54792.1 LOAD: AVG 0.297552 MAX 0.313486 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54792.1 LDB: =============== DONE WITH MIGRATION ================ 54792.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47416500 378.188 503.898 142.013 503.898 270.568 -331.16 142.013 -331.16 425.145 GPRESSURE: 47416500 432.611 575.155 162.922 395.312 236.862 -86.822 -32.6185 -162.127 417.338 PRESSAVG: 47416500 -13.6884 -33.0991 -50.6848 -33.0991 28.3985 33.1162 -50.6848 33.1162 32.0285 GPRESSAVG: 47416500 -13.7283 -32.3783 -49.7676 -35.2095 27.3533 34.3712 -52.8505 33.3539 33.7714 TIMING: 47416500 CPU: 54791.2, 0.00845633/step Wall: 54791.2, 0.00845633/step, 6.06859 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47416500 1841.2011 10355.5072 6836.8194 86.4036 -67555.2672 -559.6475 0.0000 0.0000 21825.1016 -27169.8817 308.4215 -48994.9834 -26993.9785 310.5322 357.9670 362.2706 312395.7008 15.5795 15.7988 PRESSURE: 47417000 -79.4772 254.923 -520.573 254.923 -258.096 -290.549 -520.573 -290.549 -737.994 GPRESSURE: 47417000 -52.9363 204.988 -416.698 153.658 -287.461 -251.637 -374.375 -58.3596 -617.696 PRESSAVG: 47417000 10.8443 17.853 8.14225 17.853 -8.82497 7.94532 8.14225 7.94532 -19.2104 GPRESSAVG: 47417000 11.3789 16.8889 7.05114 15.3165 -9.27395 5.23726 10.4029 9.70504 -19.0889 TIMING: 47417000 CPU: 54795.4, 0.00840311/step Wall: 54795.4, 0.0084031/step, 6.02923 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47417000 1887.3329 10320.1607 6774.7516 96.5949 -67318.4288 -823.4948 0.0000 0.0000 22243.8522 -26819.2312 314.3391 -49063.0834 -26649.1687 311.6433 -358.5224 -319.3644 311989.7218 -5.7304 -5.6613 PRESSURE: 47417500 -527.711 -219.615 277.454 -219.615 74.9313 155.151 277.454 155.151 -162.151 GPRESSURE: 47417500 -448.839 -115.912 138.832 -198.493 -8.78241 345.868 377.252 184.578 -97.7552 PRESSAVG: 47417500 -22.26 -13.5269 -6.75073 -13.5269 -10.6147 -44.4998 -6.75073 -44.4998 -23.6811 GPRESSAVG: 47417500 -23.1173 -12.7441 -5.13681 -13.4661 -10.3803 -41.1995 -6.78611 -45.9623 -24.746 TIMING: 47417500 CPU: 54799.6, 0.00834331/step Wall: 54799.6, 0.00834331/step, 5.98517 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47417500 1902.1147 10235.5989 6807.0497 85.4753 -67592.4474 -585.1513 0.0000 0.0000 22001.5331 -27145.8271 310.9148 -49147.3602 -26973.7794 310.6994 -204.9770 -185.1257 312844.8035 -18.8519 -19.4146 LDB: ============= START OF LOAD BALANCING ============== 54805.2 LDB: ============== END OF LOAD BALANCING =============== 54805.2 LDB: =============== DONE WITH MIGRATION ================ 54805.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54805.5 LDB: Largest compute 952 load 0.043797 is 14.8% of average load 0.296717 LDB: Average compute 0.010197 is 3.4% of average load 0.296717 LDB: TIME 54805.5 LOAD: AVG 0.296717 MAX 0.317715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54805.5 LOAD: AVG 0.296717 MAX 0.317715 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54805.5 LOAD: AVG 0.296717 MAX 0.312803 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54805.6 LDB: =============== DONE WITH MIGRATION ================ 54805.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47418000 235.988 -61.375 4.66763 -61.375 -295.655 174.095 4.66763 174.095 -77.8004 GPRESSURE: 47418000 256.144 -298.36 -96.9558 -93.2217 -193.347 193.196 35.7435 -46.2625 -141.761 PRESSAVG: 47418000 -22.7455 26.6205 14.6709 26.6205 5.35581 28.679 14.6709 28.679 -16.2204 GPRESSAVG: 47418000 -22.6397 27.3668 13.9753 24.4636 5.29554 27.3717 15.8161 31.0578 -14.814 TIMING: 47418000 CPU: 54803.8, 0.0084589/step Wall: 54803.8, 0.0084589/step, 6.06691 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47418000 1851.5376 10316.7686 6763.2799 92.3955 -67548.3128 -677.1390 0.0000 0.0000 22016.3146 -27185.1554 311.1237 -49201.4701 -27017.3703 310.1417 -45.8226 -26.3212 311558.1763 -11.2033 -10.7194 PRESSURE: 47418500 561.981 -413.382 -215.528 -413.382 104.269 432.681 -215.528 432.681 -215.312 GPRESSURE: 47418500 367.527 -417.83 -152.917 -356.355 132.03 382.469 -130.612 231.663 -64.8894 PRESSAVG: 47418500 33.3855 -25.4298 -11.1138 -25.4298 11.0072 -9.05117 -11.1138 -9.05117 -3.09499 GPRESSAVG: 47418500 35.6308 -27.9458 -9.37587 -25.0955 10.2021 -8.4344 -13.5948 -7.07364 -2.29043 TIMING: 47418500 CPU: 54808, 0.00841857/step Wall: 54808, 0.00841857/step, 6.03681 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47418500 1883.6196 10433.9300 6819.2507 83.9382 -67282.2590 -806.6109 0.0000 0.0000 22118.8838 -26749.2476 312.5731 -48868.1314 -26573.0091 311.5438 150.3124 144.8890 310929.8887 13.7659 14.5142 PRESSURE: 47419000 130.734 -372.189 93.9989 -372.189 -306.074 -87.9526 93.9989 -87.9526 -222.624 GPRESSURE: 47419000 114.845 -457.681 -154.769 -280.943 -130.401 -91.995 152.881 -23.5947 -267.841 PRESSAVG: 47419000 -25.6957 -34.1839 2.69243 -34.1839 10.4317 -1.94278 2.69243 -1.94278 8.11329 GPRESSAVG: 47419000 -26.9355 -32.0741 1.52782 -35.5087 11.1925 0.591571 3.00024 -3.00998 9.33277 TIMING: 47419000 CPU: 54812.3, 0.00843862/step Wall: 54812.3, 0.00843861/step, 6.05002 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47419000 1875.3288 10399.6052 6835.6602 98.0282 -67789.0141 -481.7253 0.0000 0.0000 22063.4315 -26998.6856 311.7895 -49062.1171 -26825.8683 311.9349 -132.6547 -94.4655 311624.7834 -2.3836 -2.1367 PRESSURE: 47419500 -316.596 71.7861 25.1972 71.7861 -225.602 103.99 25.1972 103.99 412.743 GPRESSURE: 47419500 -296.454 185.707 -122.091 85.2093 -244.543 192.425 -269.704 207.943 442.25 PRESSAVG: 47419500 40.0777 4.00542 -19.1578 4.00542 -49.3623 22.9588 -19.1578 22.9588 19.8282 GPRESSAVG: 47419500 41.9135 4.86012 -18.3012 7.1917 -48.3433 21.1826 -19.4918 25.4962 19.6906 TIMING: 47419500 CPU: 54816.5, 0.00842975/step Wall: 54816.5, 0.00842975/step, 6.04249 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47419500 1863.0529 10250.9067 6771.1843 79.7090 -67351.4040 -697.5954 0.0000 0.0000 22046.4252 -27037.7214 311.5492 -49084.1466 -26862.6350 311.4341 -43.1514 -32.9156 310577.3787 3.5145 4.4203 LDB: ============= START OF LOAD BALANCING ============== 54818.7 LDB: ============== END OF LOAD BALANCING =============== 54818.7 LDB: =============== DONE WITH MIGRATION ================ 54818.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54819 LDB: Largest compute 952 load 0.044002 is 14.8% of average load 0.298269 LDB: Average compute 0.010237 is 3.4% of average load 0.298269 LDB: TIME 54819 LOAD: AVG 0.298269 MAX 0.323529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54819 LOAD: AVG 0.298269 MAX 0.323529 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54819 LOAD: AVG 0.298269 MAX 0.314547 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54819 LDB: =============== DONE WITH MIGRATION ================ 54819.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47420000 WRITING COORDINATES TO RESTART FILE AT STEP 47420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47420000 -241.63 76.2336 -106.764 76.2336 -33.5588 426.256 -106.764 426.256 281.05 GPRESSURE: 47420000 -268.944 108.703 -94.0399 26.1305 -56.594 387.716 41.0034 224.206 309.906 PRESSAVG: 47420000 -5.90735 50.5069 31.73 50.5069 -78.2404 -22.3884 31.73 -22.3884 -11.0941 GPRESSAVG: 47420000 -4.31454 48.7665 30.9753 48.2589 -78.9474 -22.8684 30.3918 -22.9256 -10.7427 TIMING: 47420000 CPU: 54820.7, 0.00844879/step Wall: 54820.7, 0.00844879/step, 6.05496 hours remaining, 3852.328125 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: 47420000 1921.7025 10366.3417 6798.1591 99.1929 -67320.3795 -832.5897 0.0000 0.0000 21929.6277 -27037.9453 309.8986 -48967.5731 -26882.4514 311.2130 1.9539 -5.2106 310830.5757 -31.7473 -31.3349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47420000 PRESSURE: 47420500 -445.164 76.9671 -41.6918 76.9671 -727.484 -13.8328 -41.6918 -13.8328 327.835 GPRESSURE: 47420500 -508.267 223.179 -13.1932 124.056 -649.575 -27.1873 -97.3961 157.636 315.241 PRESSAVG: 47420500 20.711 -0.590304 -45.0856 -0.590304 -29.1854 -64.6511 -45.0856 -64.6511 -21.4722 GPRESSAVG: 47420500 21.2165 0.595645 -46.3046 -0.64331 -28.9225 -63.8993 -47.5976 -65.6461 -21.7369 TIMING: 47420500 CPU: 54824.9, 0.00844842/step Wall: 54824.9, 0.00844841/step, 6.05352 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47420500 1851.8929 10374.1267 6831.8760 88.0169 -67701.4194 -680.9597 0.0000 0.0000 22101.8125 -27134.6542 312.3319 -49236.4667 -26962.8976 310.8918 -281.6044 -280.8671 311059.1364 -9.9822 -9.8143 PRESSURE: 47421000 -79.0496 -97.261 178.511 -97.261 212.681 -209.278 178.511 -209.278 41.0361 GPRESSURE: 47421000 -23.7916 -21.8412 318.888 -147.595 120.863 -190.135 92.4636 -126.445 69.4073 PRESSAVG: 47421000 32.6399 -25.2637 34.9428 -25.2637 -0.472001 -20.626 34.9428 -20.626 -6.29003 GPRESSAVG: 47421000 30.5371 -27.0043 36.7366 -22.9165 0.0267795 -20.3149 37.6403 -20.0677 -7.58937 TIMING: 47421000 CPU: 54829.1, 0.0084261/step Wall: 54829.1, 0.00842611/step, 6.03637 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47421000 1877.0380 10322.7876 6800.4913 76.9448 -67779.8050 -632.1392 0.0000 0.0000 21941.0901 -27393.5923 310.0606 -49334.6824 -27227.2202 309.6676 58.2226 55.4930 309470.8940 8.6259 7.6582 LDB: ============= START OF LOAD BALANCING ============== 54832.2 LDB: ============== END OF LOAD BALANCING =============== 54832.2 LDB: =============== DONE WITH MIGRATION ================ 54832.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54832.5 LDB: Largest compute 2942 load 0.043590 is 14.7% of average load 0.297239 LDB: Average compute 0.010222 is 3.4% of average load 0.297239 LDB: TIME 54832.6 LOAD: AVG 0.297239 MAX 0.320428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54832.6 LOAD: AVG 0.297239 MAX 0.320428 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54832.6 LOAD: AVG 0.297239 MAX 0.313145 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54832.6 LDB: =============== DONE WITH MIGRATION ================ 54832.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47421500 -76.1516 48.0799 151.486 48.0799 -138.283 78.2349 151.486 78.2349 -270.535 GPRESSURE: 47421500 -113.077 99.2076 113.974 194.678 -84.6976 -63.7062 205.146 89.3822 -349.042 PRESSAVG: 47421500 -15.1439 11.66 -9.47036 11.66 -19.9566 -99.0318 -9.47036 -99.0318 -15.6444 GPRESSAVG: 47421500 -13.5692 13.056 -11.5415 10.9624 -22.1766 -98.5716 -8.30613 -97.1231 -16.5037 TIMING: 47421500 CPU: 54833.3, 0.00842926/step Wall: 54833.3, 0.00842926/step, 6.03746 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47421500 1891.6694 10356.2824 6818.2090 80.3563 -67693.9352 -636.4178 0.0000 0.0000 21985.2458 -27198.5901 310.6846 -49183.8360 -27030.2917 310.2090 -161.6565 -182.2720 310198.0647 -16.9150 -17.4165 PRESSURE: 47422000 -218.31 143.254 -98.3172 143.254 11.7529 52.1373 -98.3172 52.1373 528.798 GPRESSURE: 47422000 -76.3745 95.8653 -126.785 31.7122 89.1143 -19.8577 -182.645 -26.1306 438.872 PRESSAVG: 47422000 -15.2587 17.4051 -45.7949 17.4051 2.08225 -91.713 -45.7949 -91.713 10.0726 GPRESSAVG: 47422000 -14.9758 16.6702 -43.8174 18.8528 2.24879 -93.6267 -45.7359 -94.4878 10.6637 TIMING: 47422000 CPU: 54837.5, 0.00835638/step Wall: 54837.5, 0.00835638/step, 5.9841 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47422000 1899.4195 10393.7667 6745.9060 74.8844 -67664.8653 -639.5058 0.0000 0.0000 22019.0727 -27171.3217 311.1626 -49190.3944 -26997.9745 310.6529 107.4138 150.5373 311889.1651 -1.0346 -0.6878 PRESSURE: 47422500 -154.862 -93.2947 362.736 -93.2947 -121.104 -206.002 362.736 -206.002 294.104 GPRESSURE: 47422500 -18.3365 -84.2163 320.141 -40.6216 -103.997 -84.8491 245.464 -275.228 258.48 PRESSAVG: 47422500 74.3576 1.20976 17.7117 1.20976 -53.5433 -54.6471 17.7117 -54.6471 42.8335 GPRESSAVG: 47422500 74.2327 1.29633 17.0099 -0.0396295 -52.7634 -54.3696 15.1577 -54.0964 43.2556 TIMING: 47422500 CPU: 54841.7, 0.00840189/step Wall: 54841.7, 0.00840189/step, 6.01552 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47422500 1853.9375 10303.3070 6846.0924 73.3083 -67669.7131 -573.6762 0.0000 0.0000 21889.1362 -27277.6079 309.3264 -49166.7441 -27110.7704 310.4087 6.0459 45.3824 310875.0389 21.2159 21.5750 LDB: ============= START OF LOAD BALANCING ============== 54845.6 LDB: ============== END OF LOAD BALANCING =============== 54845.6 LDB: =============== DONE WITH MIGRATION ================ 54845.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54846 LDB: Largest compute 754 load 0.047865 is 16.1% of average load 0.297540 LDB: Average compute 0.010232 is 3.4% of average load 0.297540 LDB: TIME 54846 LOAD: AVG 0.29754 MAX 0.32592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54846 LOAD: AVG 0.29754 MAX 0.32592 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54846 LOAD: AVG 0.29754 MAX 0.313579 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54846 LDB: =============== DONE WITH MIGRATION ================ 54846 Info: useSync: 1 useProxySync: 0 PRESSURE: 47423000 -375.335 57.568 63.8805 57.568 515.806 53.8448 63.8805 53.8448 367.329 GPRESSURE: 47423000 -210.655 -98.1409 124.462 26.7866 528.34 165.707 -19.0373 35.0314 300.413 PRESSAVG: 47423000 31.9407 29.4624 53.5802 29.4624 -29.5797 2.75304 53.5802 2.75304 12.7225 GPRESSAVG: 47423000 31.6442 29.311 52.2634 28.025 -28.7948 2.36975 52.5983 5.74367 15.3467 TIMING: 47423000 CPU: 54845.9, 0.00844375/step Wall: 54845.9, 0.00844375/step, 6.04432 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47423000 1892.9441 10328.0371 6843.4904 83.6928 -67619.6590 -673.9498 0.0000 0.0000 22015.7948 -27129.6495 311.1163 -49145.4443 -26967.8565 310.3521 169.2667 206.0327 311239.5164 5.0278 6.0654 PRESSURE: 47423500 -26.5005 -71.4438 -239.345 -71.4438 -185.584 107.182 -239.345 107.182 185.041 GPRESSURE: 47423500 -14.37 -93.0169 -31.363 154.291 -62.1527 4.82166 -287.975 96.7496 133.825 PRESSAVG: 47423500 3.86495 22.545 -8.04873 22.545 5.84955 -6.26238 -8.04873 -6.26238 -0.308352 GPRESSAVG: 47423500 5.37963 21.2867 -8.09757 22.1468 5.55466 -5.28192 -7.55043 -6.11954 0.400961 TIMING: 47423500 CPU: 54850.1, 0.00840063/step Wall: 54850.1, 0.00840062/step, 6.01228 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47423500 1899.7100 10266.0912 6861.5535 80.7998 -67428.8579 -763.2253 0.0000 0.0000 22015.5568 -27068.3719 311.1129 -49083.9287 -26893.7046 310.2433 -9.0146 19.1007 312060.6570 3.1354 3.7784 PRESSURE: 47424000 -233.136 65.6711 287.998 65.6711 -531.753 114.617 287.998 114.617 -439.074 GPRESSURE: 47424000 -348.625 160.648 199.173 225.217 -383.931 17.7458 402.453 -123.574 -378.578 PRESSAVG: 47424000 9.68015 41.4707 35.1087 41.4707 -11.6527 51.0109 35.1087 51.0109 4.15908 GPRESSAVG: 47424000 11.3097 41.7773 34.3871 43.0593 -10.6663 52.9731 35.177 50.8376 3.52048 TIMING: 47424000 CPU: 54854.4, 0.00842342/step Wall: 54854.4, 0.00842342/step, 6.02743 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47424000 1883.5599 10375.3809 6827.2209 85.8386 -67487.4408 -760.4836 0.0000 0.0000 21900.3190 -27175.6050 309.4845 -49075.9240 -27025.5610 311.2232 -401.3211 -370.3777 310900.7752 0.7288 1.3880 LDB: ============= START OF LOAD BALANCING ============== 54859.1 LDB: ============== END OF LOAD BALANCING =============== 54859.1 LDB: =============== DONE WITH MIGRATION ================ 54859.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54859.5 LDB: Largest compute 754 load 0.044039 is 14.8% of average load 0.297085 LDB: Average compute 0.010231 is 3.4% of average load 0.297085 LDB: TIME 54859.5 LOAD: AVG 0.297085 MAX 0.325998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54859.5 LOAD: AVG 0.297085 MAX 0.325998 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54859.5 LOAD: AVG 0.297085 MAX 0.313328 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54859.5 LDB: =============== DONE WITH MIGRATION ================ 54859.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47424500 -474.119 -332.281 118.096 -332.281 94.3184 349.565 118.096 349.565 -578.131 GPRESSURE: 47424500 -489.788 -306.324 80.4461 -193.465 128.246 278.251 255.083 334.355 -537.868 PRESSAVG: 47424500 -57.5145 -12.7814 -20.4351 -12.7814 42.7831 -33.7249 -20.4351 -33.7249 9.844 GPRESSAVG: 47424500 -58.4402 -11.9014 -19.4826 -11.6344 41.3217 -33.0768 -18.4136 -31.602 10.2629 TIMING: 47424500 CPU: 54858.6, 0.00844179/step Wall: 54858.6, 0.00844179/step, 6.03939 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47424500 1877.5778 10417.0466 6800.0861 77.0920 -67651.2572 -622.2018 0.0000 0.0000 21854.7960 -27246.8604 308.8412 -49101.6564 -27076.5956 309.7285 -319.3105 -299.8033 311648.1492 -1.6291 -2.2852 WRITING COORDINATES TO DCD FILE AT STEP 47425000 WRITING COORDINATES TO RESTART FILE AT STEP 47425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47425000 49.1562 155.452 -425.308 155.452 -190.833 152.581 -425.308 152.581 -105.828 GPRESSURE: 47425000 27.7849 160.328 -434.646 360.879 -119.248 126.215 -422.321 125.295 -103.12 PRESSAVG: 47425000 -27.8526 3.56154 -25.1326 3.56154 -8.75902 -35.5755 -25.1326 -35.5755 -0.249076 GPRESSAVG: 47425000 -26.1697 2.22097 -23.5987 2.32041 -9.85415 -36.3165 -25.6528 -35.4233 -0.151397 TIMING: 47425000 CPU: 54862.8, 0.00837752/step Wall: 54862.8, 0.00837752/step, 5.99225 hours remaining, 3852.328125 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: 47425000 1883.6309 10305.3741 6822.3112 93.4027 -67716.4973 -596.6550 0.0000 0.0000 22003.4219 -27205.0116 310.9415 -49208.4335 -27033.1706 309.6656 -82.5015 -64.8611 311476.0131 -12.2869 -12.0584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47425000 PRESSURE: 47425500 21.7806 18.8525 -110.313 18.8525 -314.135 -502.464 -110.313 -502.464 230.611 GPRESSURE: 47425500 -83.8897 -21.4343 -92.5818 -55.6374 -365.793 -358.948 -126.085 -504.657 447.448 PRESSAVG: 47425500 27.7341 32.8675 -11.7286 32.8675 55.7506 37.64 -11.7286 37.64 -0.263424 GPRESSAVG: 47425500 26.2621 32.5008 -13.3603 33.0701 56.4319 37.704 -12.1705 38.8676 -1.56971 TIMING: 47425500 CPU: 54867, 0.00841992/step Wall: 54867, 0.00841992/step, 6.02141 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47425500 1848.9882 10280.3272 6756.5182 72.4660 -67658.5388 -689.2382 0.0000 0.0000 21966.5271 -27422.9502 310.4201 -49389.4773 -27256.1012 309.2634 -20.5812 -0.7447 311348.2598 27.7404 27.0414 LDB: ============= START OF LOAD BALANCING ============== 54872.6 LDB: ============== END OF LOAD BALANCING =============== 54872.6 LDB: =============== DONE WITH MIGRATION ================ 54872.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54872.9 LDB: Largest compute 754 load 0.038695 is 13.0% of average load 0.297433 LDB: Average compute 0.010217 is 3.4% of average load 0.297433 LDB: TIME 54872.9 LOAD: AVG 0.297433 MAX 0.323085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54872.9 LOAD: AVG 0.297433 MAX 0.323085 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54872.9 LOAD: AVG 0.297433 MAX 0.313645 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54872.9 LDB: =============== DONE WITH MIGRATION ================ 54872.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47426000 30.8549 251.6 18.3509 251.6 398.911 -14.6135 18.3509 -14.6135 363.327 GPRESSURE: 47426000 70.6956 179.284 187.384 409.665 269.834 -138.179 167.371 -55.1873 420.268 PRESSAVG: 47426000 49.2681 10.131 -16.6383 10.131 -64.0743 16.4655 -16.6383 16.4655 -7.81585 GPRESSAVG: 47426000 49.6458 8.80494 -15.3099 8.79418 -64.728 14.0023 -17.363 16.5363 -7.88061 TIMING: 47426000 CPU: 54871.2, 0.00845669/step Wall: 54871.2, 0.00845669/step, 6.04653 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47426000 1923.5233 10350.7126 6812.3263 80.0887 -67616.0707 -600.7647 0.0000 0.0000 21868.4279 -27181.7567 309.0338 -49050.1846 -27019.8329 309.1460 264.3645 253.5992 311056.9530 -7.5407 -7.6543 PRESSURE: 47426500 246.8 -359.024 -20.3266 -359.024 359.443 531.312 -20.3266 531.312 152.5 GPRESSURE: 47426500 206.518 -390.362 156.537 -251.066 491.115 428.528 49.1049 302.772 122.688 PRESSAVG: 47426500 68.582 7.47755 38.849 7.47755 -86.9287 74.2971 38.849 74.2971 3.17734 GPRESSAVG: 47426500 67.7212 8.99942 39.1424 8.67058 -89.1253 74.9032 36.8475 76.5751 4.12149 TIMING: 47426500 CPU: 54875.4, 0.00838114/step Wall: 54875.4, 0.00838114/step, 5.99135 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47426500 1838.0564 10346.4378 6826.6730 71.6716 -67792.7069 -503.2657 0.0000 0.0000 22048.9679 -27164.1659 311.5851 -49213.1338 -26989.3807 311.7837 252.9145 273.4402 311427.1457 -5.0565 -5.7609 PRESSURE: 47427000 2.17882 556.567 -41.5367 556.567 302.828 -130.543 -41.5367 -130.543 403.502 GPRESSURE: 47427000 56.2104 122.571 -35.8086 572.349 414.877 -144.259 -218.752 -230.651 349.505 PRESSAVG: 47427000 5.05819 39.8205 2.45808 39.8205 -47.4594 -2.55196 2.45808 -2.55196 18.1895 GPRESSAVG: 47427000 5.49806 39.8414 3.97216 38.7901 -48.2954 -4.08774 2.0115 -2.09161 17.0605 TIMING: 47427000 CPU: 54879.6, 0.0083791/step Wall: 54879.6, 0.0083791/step, 5.98873 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47427000 1865.7388 10228.4132 6796.9131 82.3262 -67915.8899 -446.1094 0.0000 0.0000 21732.8444 -27655.7635 307.1178 -49388.6080 -27487.3111 309.4200 236.1696 273.5309 310120.6812 -8.0706 -8.5789 PRESSURE: 47427500 727.552 373.376 540.139 373.376 54.5618 -27.4611 540.139 -27.4611 -7.47045 GPRESSURE: 47427500 574.72 374.3 427.367 242.667 277.587 -112.036 470.704 -15.2104 -31.8646 PRESSAVG: 47427500 3.92681 46.0633 3.22294 46.0633 25.984 -30.1195 3.22294 -30.1195 -5.65902 GPRESSAVG: 47427500 4.48205 47.8268 2.14837 46.9153 28.1887 -31.38 3.52405 -29.1427 -5.5301 TIMING: 47427500 CPU: 54883.8, 0.00838398/step Wall: 54883.8, 0.00838398/step, 5.99105 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47427500 1913.9071 10418.2644 6783.2663 86.8823 -67955.2536 -497.0218 0.0000 0.0000 21903.9191 -27346.0361 309.5353 -49249.9552 -27177.9385 309.4479 258.2143 273.4806 310150.2743 8.0839 9.0469 LDB: ============= START OF LOAD BALANCING ============== 54886 LDB: ============== END OF LOAD BALANCING =============== 54886 LDB: =============== DONE WITH MIGRATION ================ 54886 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54886.4 LDB: Largest compute 754 load 0.042930 is 14.4% of average load 0.298410 LDB: Average compute 0.010275 is 3.4% of average load 0.298410 LDB: TIME 54886.4 LOAD: AVG 0.29841 MAX 0.321836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54886.4 LOAD: AVG 0.29841 MAX 0.321836 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54886.4 LOAD: AVG 0.29841 MAX 0.314462 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54886.4 LDB: =============== DONE WITH MIGRATION ================ 54886.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47428000 655.903 -73.2041 403.454 -73.2041 -19.9887 -288.34 403.454 -288.34 805.979 GPRESSURE: 47428000 686.994 -106.918 367.952 -96.6509 135.266 -198.036 142.855 -325.053 651.818 PRESSAVG: 47428000 -17.4731 89.7012 -18.0446 89.7012 -50.3468 -26.5715 -18.0446 -26.5715 15.1266 GPRESSAVG: 47428000 -15.6973 89.3503 -16.9136 90.9365 -49.9312 -27.395 -16.2932 -28.1226 15.7344 TIMING: 47428000 CPU: 54888, 0.00839932/step Wall: 54888, 0.00839932/step, 6.00085 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47428000 1824.7161 10362.6489 6740.1729 79.0079 -67892.7132 -550.3220 0.0000 0.0000 22138.9497 -27297.5396 312.8567 -49436.4894 -27127.2774 310.2596 480.6311 491.3593 309902.6726 -17.5644 -16.6314 PRESSURE: 47428500 179.253 -143.85 237.856 -143.85 -321.407 256.447 237.856 256.447 -937.37 GPRESSURE: 47428500 222.942 -36.4158 15.2556 -23.6047 -401.211 133.993 323.017 262.992 -867.243 PRESSAVG: 47428500 76.2914 70.5572 -65.8802 70.5572 -63.796 -70.7155 -65.8802 -70.7155 10.9693 GPRESSAVG: 47428500 77.2217 72.6064 -68.1718 70.16 -63.0328 -68.6868 -63.2548 -70.5327 9.10097 TIMING: 47428500 CPU: 54892.1, 0.0083458/step Wall: 54892.1, 0.0083458/step, 5.96145 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47428500 1828.1784 10435.8946 6777.4369 82.2472 -67641.1062 -752.7387 0.0000 0.0000 22155.2123 -27114.8755 313.0865 -49270.0878 -26934.1914 311.5191 -359.8414 -348.5041 311151.3197 7.8216 7.7633 PRESSURE: 47429000 380.162 3.00134 10.0346 3.00134 323.527 272.296 10.0346 272.296 -176.002 GPRESSURE: 47429000 501.751 -97.4374 -129.88 -120.898 290.795 103.783 -122.225 277.03 -219.652 PRESSAVG: 47429000 55.4309 9.39746 52.6253 9.39746 -24.7715 -5.06701 52.6253 -5.06701 -7.13753 GPRESSAVG: 47429000 55.9693 8.56523 51.9901 8.98985 -23.8499 -3.98443 52.6449 -6.43264 -7.46626 TIMING: 47429000 CPU: 54896.3, 0.00836494/step Wall: 54896.3, 0.00836494/step, 5.97396 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47429000 1866.5653 10308.3643 6816.0926 86.2413 -67404.9141 -844.5700 0.0000 0.0000 21944.2707 -27227.9499 310.1056 -49172.2206 -27043.8448 311.3804 175.8961 190.9646 311476.2946 7.8406 8.2177 LDB: ============= START OF LOAD BALANCING ============== 54899.4 LDB: ============== END OF LOAD BALANCING =============== 54899.4 LDB: =============== DONE WITH MIGRATION ================ 54899.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54899.7 LDB: Largest compute 754 load 0.043923 is 14.8% of average load 0.297531 LDB: Average compute 0.010241 is 3.4% of average load 0.297531 LDB: TIME 54899.7 LOAD: AVG 0.297531 MAX 0.319979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54899.7 LOAD: AVG 0.297531 MAX 0.319979 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54899.7 LOAD: AVG 0.297531 MAX 0.313842 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54899.7 LDB: =============== DONE WITH MIGRATION ================ 54899.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47429500 633.099 303.316 -101.812 303.316 238.67 56.4122 -101.812 56.4122 -242.618 GPRESSURE: 47429500 627.315 511.189 66.8684 185.22 181.575 -150.581 -164.639 99.1761 -129.818 PRESSAVG: 47429500 68.8722 53.0529 4.03691 53.0529 -38.3556 -36.8281 4.03691 -36.8281 -2.83607 GPRESSAVG: 47429500 69.4001 54.3625 5.2811 53.95 -37.8786 -37.4616 5.36015 -36.525 -2.10621 TIMING: 47429500 CPU: 54900.5, 0.00834623/step Wall: 54900.5, 0.00834623/step, 5.95944 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47429500 1860.4431 10331.7542 6754.1388 79.7456 -67839.5463 -429.7129 0.0000 0.0000 21917.7908 -27325.3868 309.7314 -49243.1776 -27151.1497 310.5345 209.7170 226.3572 311734.5579 9.2269 9.8051 WRITING COORDINATES TO DCD FILE AT STEP 47430000 WRITING COORDINATES TO RESTART FILE AT STEP 47430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47430000 95.9657 -44.868 -103.9 -44.868 284.157 -338.435 -103.9 -338.435 -54.2082 GPRESSURE: 47430000 46.1684 -73.0426 -221.271 57.9563 322.317 -135.085 75.5194 -344.949 -7.05618 PRESSAVG: 47430000 -43.9615 8.45204 -16.9471 8.45204 45.944 -60.7561 -16.9471 -60.7561 -16.2316 GPRESSAVG: 47430000 -43.3068 8.22148 -17.571 8.74613 48.2826 -59.4083 -18.4761 -62.3211 -16.2534 TIMING: 47430000 CPU: 54904.7, 0.00843754/step Wall: 54904.7, 0.00843755/step, 6.02347 hours remaining, 3852.328125 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: 47430000 1904.2113 10445.0274 6852.4456 97.6939 -67874.1672 -476.8963 0.0000 0.0000 21830.1502 -27221.5351 308.4929 -49051.6853 -27064.5768 310.2611 108.6383 120.4765 310085.4569 -4.7497 -3.7592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47430000 PRESSURE: 47430500 -48.2472 -70.2478 -94.1572 -70.2478 128.34 331.392 -94.1572 331.392 -203.539 GPRESSURE: 47430500 51.7574 -28.4237 -102.221 152.445 39.8625 252.143 -218.789 165.929 -172.953 PRESSAVG: 47430500 3.35046 -34.7212 -57.4673 -34.7212 11.2603 10.3547 -57.4673 10.3547 17.348 GPRESSAVG: 47430500 1.56864 -34.7044 -55.2954 -34.1224 12.2806 11.2184 -57.6172 10.9762 17.5828 TIMING: 47430500 CPU: 54908.9, 0.0083943/step Wall: 54908.9, 0.0083943/step, 5.99143 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47430500 1792.8869 10402.9126 6788.9041 94.3962 -68010.0492 -568.3324 0.0000 0.0000 21847.9293 -27651.3526 308.7441 -49499.2820 -27475.1107 308.7867 -41.1488 -27.1109 309769.0119 10.6529 10.4773 LDB: ============= START OF LOAD BALANCING ============== 54912.8 LDB: ============== END OF LOAD BALANCING =============== 54912.8 LDB: =============== DONE WITH MIGRATION ================ 54912.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54913.2 LDB: Largest compute 754 load 0.045538 is 15.2% of average load 0.300063 LDB: Average compute 0.010278 is 3.4% of average load 0.300063 LDB: TIME 54913.2 LOAD: AVG 0.300063 MAX 0.329755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54913.2 LOAD: AVG 0.300063 MAX 0.329755 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54913.2 LOAD: AVG 0.300063 MAX 0.315849 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54913.2 LDB: =============== DONE WITH MIGRATION ================ 54913.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47431000 306.339 47.6188 77.1396 47.6188 439.896 54.9866 77.1396 54.9866 -59.5085 GPRESSURE: 47431000 253.238 268.697 4.70788 4.00667 563.086 -36.5634 -135.469 42.2308 -46.118 PRESSAVG: 47431000 -40.9225 45.0962 -11.8377 45.0962 -8.38325 -24.5848 -11.8377 -24.5848 -23.3704 GPRESSAVG: 47431000 -38.6374 45.1259 -14.0529 44.9791 -7.58578 -24.024 -10.645 -23.6275 -25.2203 TIMING: 47431000 CPU: 54913.1, 0.0084431/step Wall: 54913.1, 0.0084431/step, 6.02509 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47431000 1852.0036 10323.1768 6844.8173 89.6190 -67643.5723 -783.0835 0.0000 0.0000 21775.3147 -27541.7244 307.7180 -49317.0391 -27371.6057 308.5545 228.9088 256.7352 309376.9583 -24.2254 -23.8145 PRESSURE: 47431500 718.266 82.5995 187.578 82.5995 -367.915 70.9508 187.578 70.9508 -541.453 GPRESSURE: 47431500 681.818 -92.315 216.214 130.117 -273.26 351.479 120.358 104.667 -507.383 PRESSAVG: 47431500 -65.3694 -24.6913 -49.0302 -24.6913 75.671 -38.1461 -49.0302 -38.1461 -18.5846 GPRESSAVG: 47431500 -65.7399 -26.9264 -50.4729 -24.0304 77.1691 -38.2751 -46.8473 -39.0627 -19.0395 TIMING: 47431500 CPU: 54917.4, 0.00842143/step Wall: 54917.4, 0.00842143/step, 6.00846 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47431500 1838.2113 10291.2460 6807.1968 91.7523 -67634.3386 -839.6242 0.0000 0.0000 21845.3199 -27600.2365 308.7072 -49445.5564 -27426.6615 308.4333 -63.7005 -32.9419 310147.7168 -2.7610 -2.5368 PRESSURE: 47432000 172.535 -167.438 -279.565 -167.438 -430.834 113.708 -279.565 113.708 -563.859 GPRESSURE: 47432000 88.9543 -97.8581 -193.867 -196.361 -325.829 133.156 -500.549 159.664 -501.73 PRESSAVG: 47432000 -4.41637 6.04362 -69.1376 6.04362 -19.9095 -15.1311 -69.1376 -15.1311 17.3439 GPRESSAVG: 47432000 -5.50356 8.51093 -70.4039 6.8795 -21.3719 -15.1395 -71.498 -15.3963 19.3193 TIMING: 47432000 CPU: 54921.5, 0.00837277/step Wall: 54921.5, 0.00837277/step, 5.97258 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47432000 1857.2698 10238.8196 6818.4802 81.0009 -67383.0250 -916.7511 0.0000 0.0000 21684.2725 -27619.9330 306.4314 -49304.2055 -27447.9283 307.9731 -274.0528 -246.2017 310854.3715 -2.3273 -2.5187 LDB: ============= START OF LOAD BALANCING ============== 54926.3 LDB: ============== END OF LOAD BALANCING =============== 54926.3 LDB: =============== DONE WITH MIGRATION ================ 54926.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54926.6 LDB: Largest compute 754 load 0.043958 is 14.7% of average load 0.299865 LDB: Average compute 0.010283 is 3.4% of average load 0.299865 LDB: TIME 54926.6 LOAD: AVG 0.299865 MAX 0.319574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54926.6 LOAD: AVG 0.299865 MAX 0.319574 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54926.6 LOAD: AVG 0.299865 MAX 0.316242 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54926.7 LDB: =============== DONE WITH MIGRATION ================ 54926.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47432500 162.547 -26.8226 66.6949 -26.8226 -518.224 -298.672 66.6949 -298.672 262.838 GPRESSURE: 47432500 17.3787 -120.21 38.0994 -150.613 -462.877 -203.678 56.4944 -241.096 336.448 PRESSAVG: 47432500 42.4503 63.2495 -44.9376 63.2495 -45.1684 -29.046 -44.9376 -29.046 18.8429 GPRESSAVG: 47432500 44.6646 62.3806 -43.4458 63.4404 -45.1948 -30.1556 -44.5708 -31.0108 16.7846 TIMING: 47432500 CPU: 54925.8, 0.00845639/step Wall: 54925.8, 0.00845639/step, 6.03105 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47432500 1917.6618 10441.2080 6834.7038 72.7105 -67583.4024 -863.0810 0.0000 0.0000 21853.8272 -27326.3721 308.8275 -49180.1993 -27156.6733 308.8011 -30.9461 -36.3502 310225.2553 5.3749 5.4181 PRESSURE: 47433000 -950.724 166.584 67.2349 166.584 -599.593 -35.3528 67.2349 -35.3528 -32.6763 GPRESSURE: 47433000 -876.674 -48.6474 58.0172 162.829 -471.103 -19.3067 168.935 9.73768 -195.45 PRESSAVG: 47433000 33.9517 87.3794 54.1817 87.3794 -55.3448 12.7158 54.1817 12.7158 -1.41856 GPRESSAVG: 47433000 35.2471 85.2099 52.5305 89.496 -54.2334 12.9637 53.0359 12.1559 -3.06293 TIMING: 47433000 CPU: 54930, 0.00846726/step Wall: 54930, 0.00846726/step, 6.03763 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47433000 1888.6660 10364.0764 6842.1443 92.5422 -67546.2682 -783.5320 0.0000 0.0000 22095.0792 -27047.2921 312.2367 -49142.3713 -26871.1932 310.3007 -527.6647 -514.4088 312696.9030 -7.6039 -7.3497 PRESSURE: 47433500 -407.039 126.668 -552.892 126.668 509.412 -281.05 -552.892 -281.05 -767.966 GPRESSURE: 47433500 -368.137 115.686 -749.913 55.6749 424.18 -428.203 -364.245 -243.541 -699.988 PRESSAVG: 47433500 1.29564 10.1013 -6.08879 10.1013 -30.5491 -69.4363 -6.08879 -69.4363 2.79078 GPRESSAVG: 47433500 -0.0266789 11.9417 -6.96173 10.3552 -30.4574 -69.6572 -5.94609 -69.2296 3.4832 TIMING: 47433500 CPU: 54934.2, 0.00842254/step Wall: 54934.2, 0.00842254/step, 6.00457 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47433500 1908.9863 10343.8505 6843.3815 83.5525 -67593.3036 -719.5980 0.0000 0.0000 21981.3103 -27151.8204 310.6290 -49133.1307 -26980.6973 311.2279 -221.8644 -214.6482 311394.5345 -8.8209 -9.0003 LDB: ============= START OF LOAD BALANCING ============== 54939.8 LDB: ============== END OF LOAD BALANCING =============== 54939.8 LDB: =============== DONE WITH MIGRATION ================ 54939.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54940.1 LDB: Largest compute 952 load 0.042454 is 14.2% of average load 0.298775 LDB: Average compute 0.010261 is 3.4% of average load 0.298775 LDB: TIME 54940.1 LOAD: AVG 0.298775 MAX 0.322736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54940.2 LOAD: AVG 0.298775 MAX 0.322736 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54940.2 LOAD: AVG 0.298775 MAX 0.315105 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54940.2 LDB: =============== DONE WITH MIGRATION ================ 54940.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47434000 -135.647 177.607 -255.413 177.607 494.663 -99.2958 -255.413 -99.2958 760.232 GPRESSURE: 47434000 -52.5297 159.306 -311.764 173.943 436.326 -198.858 -113.577 160.021 796.438 PRESSAVG: 47434000 -17.5793 -14.4262 -25.6881 -14.4262 59.6846 -38.2571 -25.6881 -38.2571 -4.24842 GPRESSAVG: 47434000 -18.9189 -15.4662 -24.1511 -12.5005 58.9636 -38.5369 -25.9819 -36.4523 -4.04808 TIMING: 47434000 CPU: 54938.4, 0.00843581/step Wall: 54938.4, 0.00843581/step, 6.01286 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47434000 1838.5611 10240.6184 6779.5009 78.0564 -67826.6710 -452.0791 0.0000 0.0000 22051.2332 -27290.7801 311.6171 -49342.0133 -27106.0285 310.6326 373.0830 393.4115 310345.6917 12.6189 11.9989 PRESSURE: 47434500 558.065 -170.551 41.6091 -170.551 771.058 -127.562 41.6091 -127.562 351.535 GPRESSURE: 47434500 603.456 35.3933 -14.9206 28.5584 808.234 15.9947 2.75392 -127.352 350.3 PRESSAVG: 47434500 -5.75025 -15.5369 19.2566 -15.5369 17.4359 -15.6259 19.2566 -15.6259 14.9835 GPRESSAVG: 47434500 -3.80236 -14.3429 20.5799 -16.9522 18.6336 -13.5353 19.9747 -16.1317 15.3994 TIMING: 47434500 CPU: 54942.6, 0.00840034/step Wall: 54942.6, 0.00840034/step, 5.98641 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47434500 1902.9228 10418.6435 6769.7507 74.6159 -67782.6644 -613.4440 0.0000 0.0000 21976.2135 -27253.9621 310.5570 -49230.1756 -27081.6022 310.9539 560.2195 587.3301 309746.1486 8.8897 10.0769 WRITING COORDINATES TO DCD FILE AT STEP 47435000 WRITING COORDINATES TO RESTART FILE AT STEP 47435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47435000 992.863 178.59 229.082 178.59 474.79 -226.219 229.082 -226.219 788.531 GPRESSURE: 47435000 992.277 119.805 291.547 81.8395 583.44 -261.699 244.867 -70.0335 716.599 PRESSAVG: 47435000 -11.627 76.4898 73.2543 76.4898 29.043 -34.4812 73.2543 -34.4812 -3.72608 GPRESSAVG: 47435000 -13.4762 75.9966 72.1339 76.4875 30.0678 -36.2286 72.6684 -33.4444 -3.07442 TIMING: 47435000 CPU: 54946.9, 0.00847045/step Wall: 54946.9, 0.00847045/step, 6.0352 hours remaining, 3852.328125 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: 47435000 1800.3018 10394.4390 6771.7406 76.7556 -67958.7733 -428.3486 0.0000 0.0000 22118.4304 -27225.4544 312.5667 -49343.8849 -27049.3028 310.5364 752.0614 764.1049 311439.5385 4.5633 4.5057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47435000 PRESSURE: 47435500 302.466 -51.832 98.4343 -51.832 -165.541 209.323 98.4343 209.323 155.125 GPRESSURE: 47435500 84.5984 -109.636 170.558 -163.827 -12.8211 62.6055 238.575 240.219 250.473 PRESSAVG: 47435500 28.6097 65.9332 61.0702 65.9332 22.6393 -5.38481 61.0702 -5.38481 -22.8174 GPRESSAVG: 47435500 27.221 66.3798 58.7839 65.7107 22.7818 -6.0733 62.8088 -6.21067 -25.2593 TIMING: 47435500 CPU: 54951.1, 0.0084828/step Wall: 54951.1, 0.0084828/step, 6.04282 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47435500 1915.4271 10414.9973 6727.9694 83.5119 -67449.8870 -811.5058 0.0000 0.0000 21993.2525 -27126.2346 310.7978 -49119.4871 -26954.8963 310.4428 97.3501 107.4169 311021.4169 9.4772 8.2478 LDB: ============= START OF LOAD BALANCING ============== 54953.3 LDB: ============== END OF LOAD BALANCING =============== 54953.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54953.3 LDB: ============= START OF LOAD BALANCING ============== 54953.7 LDB: Largest compute 754 load 0.042522 is 14.3% of average load 0.298292 LDB: Average compute 0.010260 is 3.4% of average load 0.298292 LDB: TIME 54953.7 LOAD: AVG 0.298292 MAX 0.318436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54953.7 LOAD: AVG 0.298292 MAX 0.318436 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54953.7 LOAD: AVG 0.298292 MAX 0.314648 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54953.7 LDB: =============== DONE WITH MIGRATION ================ 54953.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47436000 566.089 86.3194 14.5921 86.3194 -227.023 -202.33 14.5921 -202.33 -307.551 GPRESSURE: 47436000 496.523 -79.4532 119.282 110.686 -66.115 -251.368 67.8631 -361.417 -319.301 PRESSAVG: 47436000 38.8046 -13.7971 50.875 -13.7971 -28.1247 12.6596 50.875 12.6596 10.502 GPRESSAVG: 47436000 39.7713 -12.1808 50.41 -12.7575 -29.0306 12.543 51.322 14.9076 8.42915 TIMING: 47436000 CPU: 54955.3, 0.00848006/step Wall: 54955.3, 0.00848006/step, 6.03968 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47436000 1817.9912 10372.5664 6774.2080 67.1551 -67573.2594 -649.0278 0.0000 0.0000 22085.1736 -27105.1929 312.0967 -49190.3665 -26924.7560 311.2377 10.5049 37.0358 312194.7158 7.0606 6.3900 PRESSURE: 47436500 -84.0137 -284.295 136.059 -284.295 120.72 -162.795 136.059 -162.795 -548.211 GPRESSURE: 47436500 26.6984 -171.925 151.258 -337.507 -35.4566 -144.511 228.201 -153.357 -480.118 PRESSAVG: 47436500 27.3881 -18.1653 12.16 -18.1653 -17.7445 -26.6465 12.16 -26.6465 -24.4449 GPRESSAVG: 47436500 26.9461 -16.5197 12.5942 -18.7985 -20.7982 -25.9562 14.1426 -28.8537 -23.8309 TIMING: 47436500 CPU: 54959.5, 0.00838213/step Wall: 54959.5, 0.00838213/step, 5.96877 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47436500 1903.4014 10294.2386 6815.0718 89.5480 -67653.4086 -783.9194 0.0000 0.0000 22146.3491 -27188.7191 312.9612 -49335.0682 -27003.5339 310.6838 -170.5019 -162.9587 310525.3246 -4.9338 -5.8943 PRESSURE: 47437000 366.196 150.516 114.555 150.516 -585.77 234.723 114.555 234.723 803.51 GPRESSURE: 47437000 322.833 191.206 166.094 147.17 -464.387 284.494 221.338 -12.9492 726.017 PRESSAVG: 47437000 -2.30241 -7.1225 3.76181 -7.1225 -14.0654 2.19945 3.76181 2.19945 -0.394813 GPRESSAVG: 47437000 -3.04389 -7.09604 4.06328 -9.72029 -13.2881 1.3241 2.61834 2.44337 -1.60111 TIMING: 47437000 CPU: 54963.7, 0.00837451/step Wall: 54963.7, 0.00837451/step, 5.96219 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47437000 1890.3144 10303.8778 6775.9764 86.5361 -67767.7063 -575.3487 0.0000 0.0000 21817.8369 -27468.5134 308.3189 -49286.3503 -27305.7354 309.7161 194.6453 194.8212 310855.7167 -5.5875 -5.9777 LDB: ============= START OF LOAD BALANCING ============== 54966.8 LDB: ============== END OF LOAD BALANCING =============== 54966.8 LDB: =============== DONE WITH MIGRATION ================ 54966.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54967.1 LDB: Largest compute 754 load 0.041266 is 13.8% of average load 0.298166 LDB: Average compute 0.010252 is 3.4% of average load 0.298166 LDB: TIME 54967.1 LOAD: AVG 0.298166 MAX 0.318361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54967.1 LOAD: AVG 0.298166 MAX 0.318361 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54967.1 LOAD: AVG 0.298166 MAX 0.314389 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54967.1 LDB: =============== DONE WITH MIGRATION ================ 54967.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47437500 92.9293 -146.95 -133.168 -146.95 54.1942 291.918 -133.168 291.918 120.815 GPRESSURE: 47437500 246.83 -0.35722 -214.009 -4.80692 14.289 233.107 -153.853 133.546 56.0424 PRESSAVG: 47437500 41.8889 38.0793 3.75316 38.0793 -34.1126 0.370796 3.75316 0.370796 -23.0426 GPRESSAVG: 47437500 42.8365 38.9873 1.88467 38.2207 -36.4668 -0.316674 3.5454 1.16577 -22.0383 TIMING: 47437500 CPU: 54967.9, 0.00839192/step Wall: 54967.9, 0.00839192/step, 5.97341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47437500 1859.6048 10480.1578 6830.2754 77.8619 -67812.1221 -651.5365 0.0000 0.0000 22087.2586 -27128.5001 312.1262 -49215.7587 -26962.7654 310.4424 89.3129 105.7204 310237.2981 -5.0888 -5.2228 PRESSURE: 47438000 265.551 -202.624 194.374 -202.624 -127.42 104.647 194.374 104.647 45.7516 GPRESSURE: 47438000 220.92 -255.751 352.524 -75.9367 -58.0128 229.914 -210.581 201.547 77.3082 PRESSAVG: 47438000 57.8331 -7.21454 -65.6775 -7.21454 -35.8003 30.9243 -65.6775 30.9243 -5.53912 GPRESSAVG: 47438000 56.2926 -7.30069 -67.0036 -7.14405 -37.4475 31.0145 -66.9326 32.1879 -4.68354 TIMING: 47438000 CPU: 54972.1, 0.0083887/step Wall: 54972.1, 0.0083887/step, 5.96996 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47438000 1857.5502 10360.7539 6802.1165 72.0360 -67953.8992 -614.1363 0.0000 0.0000 21842.4204 -27633.1586 308.6663 -49475.5790 -27459.0500 309.2859 61.2939 80.0718 310379.8104 5.4979 4.7205 PRESSURE: 47438500 181.603 -193.095 -173.342 -193.095 -286.055 96.0775 -173.342 96.0775 -75.2387 GPRESSURE: 47438500 198.925 -86.9809 -157.666 -144.879 -247.636 -55.3239 -308.063 140.068 -140.957 PRESSAVG: 47438500 48.0296 58.6709 29.4752 58.6709 -47.6261 -32.3954 29.4752 -32.3954 2.32547 GPRESSAVG: 47438500 49.0987 58.4467 30.8694 55.7937 -47.3663 -32.9243 28.9364 -33.3282 1.71942 TIMING: 47438500 CPU: 54976.3, 0.00834848/step Wall: 54976.3, 0.00834848/step, 5.94018 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47438500 1826.3651 10448.7965 6803.1009 89.9057 -67975.1619 -583.9440 0.0000 0.0000 21728.1499 -27662.7877 307.0515 -49390.9376 -27489.5099 308.9091 -59.8967 -63.2230 310849.4405 0.9096 1.1506 LDB: ============= START OF LOAD BALANCING ============== 54980.2 LDB: ============== END OF LOAD BALANCING =============== 54980.2 LDB: =============== DONE WITH MIGRATION ================ 54980.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54980.5 LDB: Largest compute 754 load 0.042623 is 14.3% of average load 0.297781 LDB: Average compute 0.010222 is 3.4% of average load 0.297781 LDB: TIME 54980.5 LOAD: AVG 0.297781 MAX 0.314838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54980.5 LOAD: AVG 0.297781 MAX 0.314838 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54980.5 LOAD: AVG 0.297781 MAX 0.313673 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54980.5 LDB: =============== DONE WITH MIGRATION ================ 54980.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47439000 276.632 -64.9935 -269.067 -64.9935 -116.72 284.93 -269.067 284.93 1320.17 GPRESSURE: 47439000 426.385 -5.10817 -253.023 -171.362 -55.6011 112.41 -116.51 262.14 1179.88 PRESSAVG: 47439000 -6.0008 4.53443 -24.5959 4.53443 -19.329 -41.1284 -24.5959 -41.1284 16.6594 GPRESSAVG: 47439000 -7.296 5.11396 -23.9839 3.79582 -19.0429 -39.6012 -23.6746 -42.3218 16.0315 TIMING: 47439000 CPU: 54980.5, 0.00842099/step Wall: 54980.5, 0.00842099/step, 5.9906 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47439000 1858.4302 10380.0379 6805.4162 77.4041 -67854.1586 -646.2742 0.0000 0.0000 21865.6463 -27513.4980 308.9945 -49379.1443 -27341.8743 309.2864 493.3606 516.8879 310648.9528 -2.8901 -3.4358 PRESSURE: 47439500 331.113 -132.717 -116.967 -132.717 -45.1593 -336.197 -116.967 -336.197 104.743 GPRESSURE: 47439500 324.425 -93.9986 -208.782 -1.66309 69.6314 -418.399 -220.802 -143.868 59.6123 PRESSAVG: 47439500 70.5983 54.4658 6.82701 54.4658 36.9088 -10.0528 6.82701 -10.0528 -0.923392 GPRESSAVG: 47439500 69.0564 52.4959 4.98884 55.5047 36.5449 -12.6631 7.34845 -10.4673 0.830076 TIMING: 47439500 CPU: 54984.7, 0.00837984/step Wall: 54984.7, 0.00837984/step, 5.96016 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47439500 1882.9304 10366.1977 6787.4726 82.8070 -67871.3273 -513.8031 0.0000 0.0000 21934.8377 -27330.8849 309.9723 -49265.7226 -27153.5715 310.1901 130.2320 151.2228 310698.2116 35.5279 35.4771 WRITING COORDINATES TO DCD FILE AT STEP 47440000 WRITING COORDINATES TO RESTART FILE AT STEP 47440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47440000 392.471 103.827 415.505 103.827 -214.265 -101.946 415.505 -101.946 -242.96 GPRESSURE: 47440000 281.33 -33.2758 503.281 290.62 -117.864 -66.7094 388.46 -130.715 -245.149 PRESSAVG: 47440000 -14.8258 -29.8058 -15.3666 -29.8058 -57.4282 -29.443 -15.3666 -29.443 -9.11901 GPRESSAVG: 47440000 -13.3037 -28.9756 -12.9165 -30.5121 -55.9256 -30.2699 -15.1484 -28.4298 -9.03266 TIMING: 47440000 CPU: 54988.9, 0.00841742/step Wall: 54988.9, 0.00841742/step, 5.98572 hours remaining, 3852.328125 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: 47440000 1830.7624 10325.2474 6853.7793 88.1274 -67862.7394 -546.9823 0.0000 0.0000 21850.7718 -27461.0335 308.7843 -49311.8053 -27293.5583 309.2035 -21.5846 -27.2278 310027.4552 -27.1243 -26.0873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47440000 LDB: ============= START OF LOAD BALANCING ============== 54993.7 LDB: ============== END OF LOAD BALANCING =============== 54993.7 LDB: =============== DONE WITH MIGRATION ================ 54993.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54994 LDB: Largest compute 754 load 0.043475 is 14.6% of average load 0.297416 LDB: Average compute 0.010237 is 3.4% of average load 0.297416 LDB: TIME 54994 LOAD: AVG 0.297416 MAX 0.321849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 54994 LOAD: AVG 0.297416 MAX 0.321849 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 54994 LOAD: AVG 0.297416 MAX 0.312777 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 54994 LDB: =============== DONE WITH MIGRATION ================ 54994 Info: useSync: 1 useProxySync: 0 PRESSURE: 47440500 -501.444 348.353 -18.7436 348.353 -140.306 -47.809 -18.7436 -47.809 -576.551 GPRESSURE: 47440500 -438.496 438.807 44.6553 485.747 -80.4176 22.709 -48.3661 5.75155 -641.78 PRESSAVG: 47440500 14.5362 3.73545 -15.6579 3.73545 6.06958 23.8283 -15.6579 23.8283 13.5485 GPRESSAVG: 47440500 15.1856 3.63332 -16.2123 3.18381 6.39282 26.8807 -15.1897 22.6811 13.5331 TIMING: 47440500 CPU: 54993.1, 0.00848977/step Wall: 54993.1, 0.00848977/step, 6.03599 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47440500 1898.9831 10279.7789 6852.5219 74.3569 -67478.9615 -765.0616 0.0000 0.0000 22106.5250 -27031.8574 312.3985 -49138.3823 -26851.7789 310.2459 -406.1002 -386.8977 310651.4888 11.3848 11.7038 PRESSURE: 47441000 -389.368 202.405 -35.9304 202.405 -392.704 308.638 -35.9304 308.638 265.818 GPRESSURE: 47441000 -315.788 359.87 -128.203 53.8867 -374.756 255.085 -192.983 217.228 179.625 PRESSAVG: 47441000 9.99103 89.7643 32.4609 89.7643 -64.1291 10.5146 32.4609 10.5146 -8.02402 GPRESSAVG: 47441000 10.9347 87.9747 33.7803 87.7993 -65.6955 10.0513 31.8751 8.02896 -8.74895 TIMING: 47441000 CPU: 54997.4, 0.00843627/step Wall: 54997.4, 0.00843627/step, 5.99678 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47441000 1874.3457 10381.0858 6783.1966 84.0447 -67800.4780 -637.9242 0.0000 0.0000 21798.3619 -27517.3676 308.0437 -49315.7295 -27344.0697 310.1275 -172.0846 -170.3064 311151.5665 -20.7207 -21.1699 PRESSURE: 47441500 -416.196 -600.25 -124.746 -600.25 -24.3903 -121.151 -124.746 -121.151 -156.314 GPRESSURE: 47441500 -370.405 -528.412 -130.829 -392.319 -41.6863 -102.323 -80.2631 -71.7728 -114.273 PRESSAVG: 47441500 -33.3535 40.6445 35.5696 40.6445 27.0587 -48.1408 35.5696 -48.1408 17.9588 GPRESSAVG: 47441500 -34.4846 39.5392 35.5676 39.2173 27.5138 -49.5271 37.1736 -45.953 16.2942 TIMING: 47441500 CPU: 55001.5, 0.00835817/step Wall: 55001.5, 0.00835817/step, 5.9401 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47441500 1906.3210 10318.6253 6830.5819 75.0287 -67552.2739 -609.1776 0.0000 0.0000 21747.5055 -27283.3891 307.3250 -49030.8946 -27105.6806 308.7213 -198.9665 -175.4548 311346.7397 3.8880 3.1078 LDB: ============= START OF LOAD BALANCING ============== 55007.1 LDB: ============== END OF LOAD BALANCING =============== 55007.1 LDB: =============== DONE WITH MIGRATION ================ 55007.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55007.5 LDB: Largest compute 2942 load 0.041762 is 14.1% of average load 0.296954 LDB: Average compute 0.010213 is 3.4% of average load 0.296954 LDB: TIME 55007.5 LOAD: AVG 0.296954 MAX 0.321656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55007.5 LOAD: AVG 0.296954 MAX 0.321656 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55007.5 LOAD: AVG 0.296954 MAX 0.313233 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55007.5 LDB: =============== DONE WITH MIGRATION ================ 55007.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47442000 -36.3678 249.836 -116.607 249.836 507.304 471.552 -116.607 471.552 546.872 GPRESSURE: 47442000 -70.6314 129.708 -9.82078 177.034 602.767 412.612 -227.826 268.334 548.577 PRESSAVG: 47442000 -24.0115 -29.641 -9.54035 -29.641 -13.7494 -1.25841 -9.54035 -1.25841 24.5448 GPRESSAVG: 47442000 -24.4288 -32.2174 -9.76437 -28.9142 -13.7736 -1.72285 -9.00151 -2.46795 23.706 TIMING: 47442000 CPU: 55005.7, 0.00839049/step Wall: 55005.7, 0.00839049/step, 5.96191 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47442000 1877.6172 10236.4979 6869.7611 81.0506 -67612.8988 -620.6213 0.0000 0.0000 22041.5518 -27127.0416 311.4803 -49168.5933 -26946.5817 310.5020 339.2693 360.2374 310783.1194 -4.4054 -4.8321 PRESSURE: 47442500 129.573 543.616 -117.661 543.616 69.042 -168.176 -117.661 -168.176 -1055.75 GPRESSURE: 47442500 302.239 598.118 -201.864 195.687 101.803 -243.747 -165.708 -168.417 -1145.76 PRESSAVG: 47442500 6.44743 10.1766 -1.58599 10.1766 8.503 -0.114312 -1.58599 -0.114312 -6.24775 GPRESSAVG: 47442500 8.6925 12.4608 -1.69868 10.179 5.80888 -0.0572711 -0.595757 -1.43477 -8.52045 TIMING: 47442500 CPU: 55009.9, 0.00837483/step Wall: 55009.9, 0.00837483/step, 5.94962 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47442500 1873.8183 10479.9604 6807.3497 73.5968 -67689.3734 -700.9409 0.0000 0.0000 22104.5304 -27051.0587 312.3703 -49155.5892 -26874.6545 311.2451 -285.7106 -247.2380 312020.9463 2.9009 1.9936 PRESSURE: 47443000 -584.852 -355.917 289.549 -355.917 -478.483 183.023 289.549 183.023 202.149 GPRESSURE: 47443000 -432.789 -326.742 144.557 -172.762 -481.129 10.9351 293.331 -41.1192 154.443 PRESSAVG: 47443000 -48.0454 -1.18141 -50.8822 -1.18141 33.1916 -5.72079 -50.8822 -5.72079 10.5083 GPRESSAVG: 47443000 -45.3826 0.114758 -51.6514 -2.00509 31.9667 -6.12422 -51.3455 -4.76862 8.86721 TIMING: 47443000 CPU: 55014.1, 0.00838234/step Wall: 55014.1, 0.00838234/step, 5.95379 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47443000 1879.5267 10371.6638 6773.8907 75.4578 -67490.4775 -908.5878 0.0000 0.0000 21890.9383 -27407.5880 309.3519 -49298.5263 -27241.1683 311.2232 -287.0619 -253.1583 311507.8012 -1.4485 -1.5162 PRESSURE: 47443500 198.235 252.986 128.279 252.986 -39.0529 198.129 128.279 198.129 110.47 GPRESSURE: 47443500 242.783 294.489 242.949 371.976 94.8216 85.5731 85.5712 184.596 73.9676 PRESSAVG: 47443500 -5.30059 -3.94995 14.5378 -3.94995 37.8793 -5.03173 14.5378 -5.03173 3.35182 GPRESSAVG: 47443500 -5.07411 -5.58871 16.6664 -4.44961 39.3768 -4.29478 13.9844 -4.65217 1.57541 TIMING: 47443500 CPU: 55018.3, 0.00841141/step Wall: 55018.3, 0.00841141/step, 5.97327 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47443500 1845.1756 10183.3851 6827.5138 92.4568 -67875.9485 -566.4343 0.0000 0.0000 21858.2197 -27635.6319 308.8895 -49493.8516 -27462.4420 309.3579 89.8839 137.1908 310211.6155 11.9768 11.9594 LDB: ============= START OF LOAD BALANCING ============== 55020.6 LDB: ============== END OF LOAD BALANCING =============== 55020.6 LDB: =============== DONE WITH MIGRATION ================ 55020.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55020.9 LDB: Largest compute 754 load 0.045999 is 15.5% of average load 0.297395 LDB: Average compute 0.010216 is 3.4% of average load 0.297395 LDB: TIME 55020.9 LOAD: AVG 0.297395 MAX 0.320246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55020.9 LOAD: AVG 0.297395 MAX 0.320246 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55020.9 LOAD: AVG 0.297395 MAX 0.313597 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55020.9 LDB: =============== DONE WITH MIGRATION ================ 55020.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47444000 -168.477 1.06949 -187.679 1.06949 -221.143 -50.1995 -187.679 -50.1995 -417.023 GPRESSURE: 47444000 -353.808 -175.244 -210.648 -93.2207 -84.1858 -164.2 -309.943 27.6023 -252.921 PRESSAVG: 47444000 -69.8564 30.3246 29.2161 30.3246 21.78 25.6652 29.2161 25.6652 -26.9962 GPRESSAVG: 47444000 -69.6294 29.5012 28.7654 29.1024 22.5388 26.0714 28.5548 25.8424 -27.4456 TIMING: 47444000 CPU: 55022.5, 0.00842607/step Wall: 55022.5, 0.00842607/step, 5.98251 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47444000 1843.0955 10303.3986 6875.2866 77.1930 -67506.0302 -746.7156 0.0000 0.0000 21842.6024 -27311.1698 308.6688 -49153.7722 -27145.3151 308.8984 -268.8810 -230.3048 311872.4443 -25.0242 -24.8454 PRESSURE: 47444500 -492.914 -122.401 -210.974 -122.401 -151.613 -297.83 -210.974 -297.83 533.305 GPRESSURE: 47444500 -432.672 -135.743 -288.925 -257.599 -206.765 -204.961 -95.5957 -197.103 532.984 PRESSAVG: 47444500 -26.107 45.6179 29.9619 45.6179 -39.3721 30.571 29.9619 30.571 29.5046 GPRESSAVG: 47444500 -25.7996 44.8235 29.1584 45.7213 -41.7861 29.5507 30.465 28.9918 30.0542 TIMING: 47444500 CPU: 55026.7, 0.00841513/step Wall: 55026.7, 0.00841513/step, 5.97357 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47444500 1902.0196 10377.7585 6820.3836 83.5352 -67847.3874 -710.3447 0.0000 0.0000 21855.3808 -27518.6545 308.8494 -49374.0352 -27338.1277 309.1410 -37.0742 -35.4843 310031.5852 -11.9915 -12.5105 WRITING COORDINATES TO DCD FILE AT STEP 47445000 WRITING COORDINATES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47445000 -336.763 176.488 -62.2623 176.488 369.709 30.2135 -62.2623 30.2135 -1.60011 GPRESSURE: 47445000 -278.901 189.624 -103.239 -67.7771 409.99 15.5286 -129.899 217.759 -51.2874 PRESSAVG: 47445000 -17.1652 50.3596 10.7097 50.3596 -5.06791 -35.8357 10.7097 -35.8357 20.4562 GPRESSAVG: 47445000 -18.8316 51.9514 12.4328 50.2006 -5.24823 -35.3268 10.3215 -33.4013 20.7553 TIMING: 47445000 CPU: 55031, 0.00844258/step Wall: 55031, 0.00844258/step, 5.99189 hours remaining, 3852.328125 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: 47445000 1858.6584 10258.5380 6809.1885 87.9974 -67721.7172 -642.1261 0.0000 0.0000 21797.7927 -27551.6683 308.0356 -49349.4610 -27374.6400 308.6203 10.4488 26.6003 310704.5643 -0.5923 -1.1082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47445000 LDB: ============= START OF LOAD BALANCING ============== 55034.1 LDB: ============== END OF LOAD BALANCING =============== 55034.1 LDB: =============== DONE WITH MIGRATION ================ 55034.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55034.4 LDB: Largest compute 94 load 0.041561 is 13.9% of average load 0.298700 LDB: Average compute 0.010280 is 3.4% of average load 0.298700 LDB: TIME 55034.4 LOAD: AVG 0.2987 MAX 0.318585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55034.4 LOAD: AVG 0.2987 MAX 0.318585 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55034.4 LOAD: AVG 0.2987 MAX 0.313982 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55034.4 LDB: =============== DONE WITH MIGRATION ================ 55034.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47445500 -578.062 -205.271 -261.311 -205.271 -133.084 -253.079 -261.311 -253.079 11.0851 GPRESSURE: 47445500 -644.458 -169.843 -175.384 -183.499 -47.5459 -368.194 -213.601 -183.076 59.9856 PRESSAVG: 47445500 5.78055 35.8484 -5.94432 35.8484 2.49816 -7.70422 -5.94432 -7.70422 10.0717 GPRESSAVG: 47445500 3.60623 33.6802 -6.20764 36.426 4.1108 -8.69267 -7.11183 -8.11398 9.52208 TIMING: 47445500 CPU: 55035.2, 0.00848323/step Wall: 55035.2, 0.00848323/step, 6.01956 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47445500 1826.5942 10270.4072 6839.9413 88.5116 -67638.3093 -644.7329 0.0000 0.0000 21851.8750 -27405.7127 308.7999 -49257.5877 -27238.2810 309.6477 -233.3538 -210.6729 311062.7380 6.1168 5.7464 PRESSURE: 47446000 166.935 155.012 -259.722 155.012 110.411 53.9413 -259.722 53.9413 569.148 GPRESSURE: 47446000 325.267 129.662 -241.761 -44.4216 13.8769 97.6486 -160.865 201.135 569.549 PRESSAVG: 47446000 34.9362 -41.3968 17.8979 -41.3968 -45.2044 -38.4393 17.8979 -38.4393 34.3976 GPRESSAVG: 47446000 34.7793 -40.7834 18.1868 -42.724 -45.1097 -38.2688 17.5774 -38.8139 33.9622 TIMING: 47446000 CPU: 55039.4, 0.00839591/step Wall: 55039.4, 0.00839591/step, 5.95643 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47446000 1832.7612 10393.8094 6793.1526 87.6778 -67659.2036 -646.4674 0.0000 0.0000 21985.2872 -27212.9828 310.6852 -49198.2700 -27039.3312 309.5649 282.1645 302.8975 311489.0063 8.0431 7.8773 PRESSURE: 47446500 -251.191 473.3 -179.252 473.3 -18.8866 440.964 -179.252 440.964 -240.093 GPRESSURE: 47446500 -264.991 344.035 -117.889 322.13 24.4405 359.117 -57.4098 448.444 -234.497 PRESSAVG: 47446500 45.2007 -19.9645 -92.6435 -19.9645 -61.4743 -2.39346 -92.6435 -2.39346 -33.3106 GPRESSAVG: 47446500 45.1847 -19.6465 -91.8653 -19.1021 -63.0516 -2.43426 -92.5849 -2.11437 -32.7969 TIMING: 47446500 CPU: 55043.6, 0.00845501/step Wall: 55043.6, 0.00845501/step, 5.99718 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47446500 1879.2081 10309.7956 6869.4243 87.6740 -67663.9025 -678.3221 0.0000 0.0000 22006.4364 -27189.6861 310.9841 -49196.1225 -27019.4856 309.8138 -170.0568 -158.3491 311391.0025 -16.5281 -16.8879 LDB: ============= START OF LOAD BALANCING ============== 55047.6 LDB: ============== END OF LOAD BALANCING =============== 55047.6 LDB: =============== DONE WITH MIGRATION ================ 55047.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55047.9 LDB: Largest compute 754 load 0.044465 is 15.0% of average load 0.296933 LDB: Average compute 0.010212 is 3.4% of average load 0.296933 LDB: TIME 55047.9 LOAD: AVG 0.296933 MAX 0.31449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55047.9 LOAD: AVG 0.296933 MAX 0.31449 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55047.9 LOAD: AVG 0.296933 MAX 0.312703 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55047.9 LDB: =============== DONE WITH MIGRATION ================ 55047.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47447000 -224.733 -265.686 -266.859 -265.686 -67.1473 149.172 -266.859 149.172 371.492 GPRESSURE: 47447000 -177.837 -301.312 -197.233 -252.62 -17.5728 58.4818 -232.555 226.594 356.529 PRESSAVG: 47447000 50.8527 25.0714 -20.1427 25.0714 -105.918 21.8141 -20.1427 21.8141 -8.76753 GPRESSAVG: 47447000 50.4808 24.5939 -19.3699 25.4686 -105.466 21.1631 -20.985 23.0038 -8.95659 TIMING: 47447000 CPU: 55047.9, 0.0084519/step Wall: 55047.9, 0.0084519/step, 5.99381 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47447000 1851.9152 10419.9915 6820.9702 89.4715 -67798.3781 -485.5544 0.0000 0.0000 21761.6249 -27339.9592 307.5245 -49101.5841 -27180.1137 309.9772 26.5372 53.7065 311507.1814 -21.2775 -21.3140 PRESSURE: 47447500 542.267 229.894 -314.636 229.894 -468.929 325.149 -314.636 325.149 22.6426 GPRESSURE: 47447500 337.262 132.284 -323.296 221.968 -242.689 359.196 -329.466 141.971 24.6888 PRESSAVG: 47447500 60.9717 23.6065 23.8332 23.6065 -69.5972 -57.4061 23.8332 -57.4061 11.6739 GPRESSAVG: 47447500 61.2962 24.9556 20.9813 23.5496 -68.7767 -57.7193 22.8846 -57.979 10.6568 TIMING: 47447500 CPU: 55052.1, 0.00843756/step Wall: 55052.1, 0.00843756/step, 5.98246 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47447500 1934.6371 10360.3056 6825.4066 77.5353 -67645.5507 -712.9639 0.0000 0.0000 21912.0414 -27248.5887 309.6501 -49160.6301 -27083.3854 309.2096 31.9935 39.7538 310584.8544 1.0161 1.0587 PRESSURE: 47448000 8.27339 -57.6663 -377.965 -57.6663 -498.418 -143.309 -377.965 -143.309 373.335 GPRESSURE: 47448000 -129.185 -51.2128 -356.176 88.6198 -306.553 -307.906 -253.408 -266.62 362.71 PRESSAVG: 47448000 59.6457 69.2691 -5.16738 69.2691 -49.5478 -24.9 -5.16738 -24.9 7.81588 GPRESSAVG: 47448000 59.1253 68.3614 -6.11819 67.395 -51.4157 -24.4216 -5.83053 -23.7711 9.35977 TIMING: 47448000 CPU: 55056.3, 0.0083858/step Wall: 55056.3, 0.0083858/step, 5.9446 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47448000 1861.4196 10268.6792 6839.8399 76.4046 -68080.9272 -421.8384 0.0000 0.0000 21917.4162 -27539.0060 309.7261 -49456.4223 -27368.0042 309.1928 -38.9365 -24.3428 311156.2829 5.9713 5.6898 LDB: ============= START OF LOAD BALANCING ============== 55061 LDB: ============== END OF LOAD BALANCING =============== 55061 LDB: =============== DONE WITH MIGRATION ================ 55061 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55061.4 LDB: Largest compute 754 load 0.043790 is 14.7% of average load 0.297952 LDB: Average compute 0.010223 is 3.4% of average load 0.297952 LDB: TIME 55061.4 LOAD: AVG 0.297952 MAX 0.3246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55061.4 LOAD: AVG 0.297952 MAX 0.3246 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55061.4 LOAD: AVG 0.297952 MAX 0.313622 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55061.4 LDB: =============== DONE WITH MIGRATION ================ 55061.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47448500 308.1 -473.693 23.4253 -473.693 -21.0612 114.798 23.4253 114.798 356.517 GPRESSURE: 47448500 237.9 -369.51 76.0258 -318.195 102.411 78.4596 74.1416 190.852 403.067 PRESSAVG: 47448500 -20.3646 30.5657 -62.7759 30.5657 50.3586 -13.729 -62.7759 -13.729 6.48931 GPRESSAVG: 47448500 -19.0029 30.2841 -61.7713 32.6151 51.705 -14.2024 -62.7868 -11.5202 5.74572 TIMING: 47448500 CPU: 55060.5, 0.00846072/step Wall: 55060.5, 0.00846072/step, 5.99653 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47448500 1860.1787 10367.4939 6883.4646 79.5264 -67706.5120 -718.3028 0.0000 0.0000 21908.5146 -27325.6367 309.6003 -49234.1513 -27154.3718 310.2345 214.5185 247.7928 310039.3452 12.1611 12.8160 PRESSURE: 47449000 599.898 -98.948 -258.628 -98.948 163.673 -196.928 -258.628 -196.928 513.486 GPRESSURE: 47449000 570.403 -313.861 -126.75 -40.846 359.189 -193.7 -132.085 -108.304 443.567 PRESSAVG: 47449000 -36.9109 52.8803 -110.512 52.8803 1.35323 -20.2844 -110.512 -20.2844 -11.1059 GPRESSAVG: 47449000 -38.8585 53.6791 -109.662 52.0619 1.81846 -19.6809 -111.012 -20.5184 -12.1276 TIMING: 47449000 CPU: 55064.8, 0.00850857/step Wall: 55064.8, 0.00850857/step, 6.02927 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47449000 1862.4020 10265.9171 6864.5115 79.9173 -67920.1117 -438.6688 0.0000 0.0000 21838.9872 -27447.0454 308.6178 -49286.0327 -27286.8721 309.1534 425.6855 457.7198 310137.9076 -15.5545 -16.3892 PRESSURE: 47449500 -685.816 -455.761 8.24093 -455.761 190.601 -206.003 8.24093 -206.003 -226.937 GPRESSURE: 47449500 -551.851 -457.738 -47.6183 -272.221 104.63 -11.8893 113.617 -276.526 -159.156 PRESSAVG: 47449500 4.78073 27.0284 -30.4019 27.0284 30.0773 -9.84345 -30.4019 -9.84345 -2.28419 GPRESSAVG: 47449500 5.55651 27.1279 -31.1347 28.5494 29.981 -10.3289 -29.2512 -10.9532 -2.03991 TIMING: 47449500 CPU: 55068.9, 0.00839473/step Wall: 55068.9, 0.00839473/step, 5.94743 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47449500 1894.6953 10397.5148 6793.5115 83.7612 -67827.1329 -860.3505 0.0000 0.0000 21938.1499 -27579.8507 310.0191 -49518.0006 -27414.9984 308.7543 -240.7174 -202.1256 309534.3930 10.8580 11.1659 LDB: ============= START OF LOAD BALANCING ============== 55074.6 LDB: ============== END OF LOAD BALANCING =============== 55074.6 LDB: =============== DONE WITH MIGRATION ================ 55074.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55074.9 LDB: Largest compute 2942 load 0.042045 is 14.1% of average load 0.299001 LDB: Average compute 0.010287 is 3.4% of average load 0.299001 LDB: TIME 55074.9 LOAD: AVG 0.299001 MAX 0.321579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55074.9 LOAD: AVG 0.299001 MAX 0.321579 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55074.9 LOAD: AVG 0.299001 MAX 0.314616 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55074.9 LDB: =============== DONE WITH MIGRATION ================ 55074.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47450000 WRITING COORDINATES TO RESTART FILE AT STEP 47450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47450000 -217.149 -15.3327 119.468 -15.3327 18.4839 384.035 119.468 384.035 -376.319 GPRESSURE: 47450000 -158.198 37.7748 164.658 11.7792 119.968 360.962 -16.2448 113.022 -442.024 PRESSAVG: 47450000 -36.8271 32.2625 -59.6005 32.2625 103.824 -8.50578 -59.6005 -8.50578 -15.3034 GPRESSAVG: 47450000 -36.9491 30.0671 -57.0079 29.8126 103.133 -8.97849 -59.9481 -6.57268 -14.8679 TIMING: 47450000 CPU: 55073.2, 0.00846895/step Wall: 55073.2, 0.00846894/step, 5.99884 hours remaining, 3852.328125 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: 47450000 1858.4790 10359.3866 6877.2774 72.0309 -68103.1269 -549.6561 0.0000 0.0000 21999.4857 -27486.1233 310.8858 -49485.6090 -27316.1845 309.4274 -191.6615 -160.0847 308775.1023 17.2312 17.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47450000 PRESSURE: 47450500 -85.5738 18.2793 43.5669 18.2793 -122.007 -266.015 43.5669 -266.015 39.7476 GPRESSURE: 47450500 -194.257 -92.6775 124.415 1.12312 -65.5695 -244.8 39.1056 -7.96172 80.2786 PRESSAVG: 47450500 -21.3049 6.03193 -26.5437 6.03193 54.102 9.01178 -26.5437 9.01178 -19.1059 GPRESSAVG: 47450500 -21.5884 6.82417 -28.5251 3.70801 54.308 10.5382 -27.4083 8.75769 -17.263 TIMING: 47450500 CPU: 55077.5, 0.00870325/step Wall: 55077.5, 0.00870325/step, 6.16359 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47450500 1877.5341 10324.5739 6859.3344 81.0970 -67921.8990 -727.2688 0.0000 0.0000 21892.4548 -27614.1735 309.3733 -49506.6284 -27441.5451 309.6127 -55.9446 -59.8492 310389.5607 4.5637 5.1522 PRESSURE: 47451000 90.6733 140.222 371.122 140.222 376.676 -29.1895 371.122 -29.1895 37.7764 GPRESSURE: 47451000 224.538 191.094 300.2 207.514 355.904 -133.815 339.511 68.8955 -1.65853 PRESSAVG: 47451000 -36.7854 37.9169 11.5258 37.9169 16.7165 24.1679 11.5258 24.1679 5.19553 GPRESSAVG: 47451000 -35.4804 37.9173 10.5731 37.9397 16.0656 25.1802 12.2289 22.9048 3.29181 TIMING: 47451000 CPU: 55081.7, 0.00842154/step Wall: 55081.7, 0.00842155/step, 5.96292 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47451000 1846.0874 10368.7135 6834.2930 72.5173 -67877.6789 -523.8791 0.0000 0.0000 21873.8793 -27406.0676 309.1108 -49279.9469 -27227.8706 309.7185 168.3752 192.9278 311857.7486 -4.9578 -5.3744 PRESSURE: 47451500 -202.811 24.0412 255.125 24.0412 -76.103 -177.691 255.125 -177.691 -559.9 GPRESSURE: 47451500 -158.049 18.3613 150.29 72.8506 -125.321 -244.89 277.39 -121.27 -566.197 PRESSAVG: 47451500 -15.6277 42.7417 -41.3481 42.7417 14.3505 9.34516 -41.3481 9.34516 0.969139 GPRESSAVG: 47451500 -15.3253 41.1816 -39.9055 43.8562 15.1164 9.85025 -40.7012 8.56484 1.68672 TIMING: 47451500 CPU: 55085.9, 0.00835324/step Wall: 55085.9, 0.00835324/step, 5.9134 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47451500 1840.3252 10438.9950 6840.1119 88.2258 -67738.6208 -685.0196 0.0000 0.0000 21828.5491 -27387.4334 308.4702 -49215.9825 -27209.7694 309.7905 -279.6047 -283.1889 310660.7198 -0.1027 0.4926 LDB: ============= START OF LOAD BALANCING ============== 55088.2 LDB: ============== END OF LOAD BALANCING =============== 55088.2 LDB: =============== DONE WITH MIGRATION ================ 55088.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55088.5 LDB: Largest compute 754 load 0.043123 is 14.5% of average load 0.297900 LDB: Average compute 0.010236 is 3.4% of average load 0.297900 LDB: TIME 55088.5 LOAD: AVG 0.2979 MAX 0.321848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55088.5 LOAD: AVG 0.2979 MAX 0.321848 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55088.5 LOAD: AVG 0.2979 MAX 0.313944 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55088.5 LDB: =============== DONE WITH MIGRATION ================ 55088.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47452000 -114.53 139.694 113.33 139.694 -104.642 -74.0438 113.33 -74.0438 475.285 GPRESSURE: 47452000 -30.152 159.141 271.122 108.834 -159.372 82.3643 -75.6497 35.7363 507.467 PRESSAVG: 47452000 42.8331 39.771 -66.9734 39.771 -57.1345 -68.377 -66.9734 -68.377 15.8057 GPRESSAVG: 47452000 42.2583 41.4063 -68.0566 38.9441 -54.6432 -70.2001 -66.7068 -69.6895 16.7513 TIMING: 47452000 CPU: 55090.2, 0.00845897/step Wall: 55090.2, 0.00845897/step, 5.98707 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47452000 1859.0703 10266.7784 6830.9271 89.2077 -67698.2275 -668.2135 0.0000 0.0000 22083.1342 -27237.3234 312.0679 -49320.4575 -27058.3201 309.7644 85.3710 105.9808 311409.8888 0.5015 1.4555 PRESSURE: 47452500 -303.679 -69.0441 -277.162 -69.0441 296.608 83.6514 -277.162 83.6514 548.629 GPRESSURE: 47452500 -291.46 -19.1454 -441.762 -111.276 428.943 169.796 -184.506 10.5853 487.856 PRESSAVG: 47452500 -6.91655 4.46984 -53.126 4.46984 -2.33761 19.7877 -53.126 19.7877 -23.3602 GPRESSAVG: 47452500 -6.75313 4.46789 -54.1768 2.92195 -3.52152 18.3702 -50.1595 22.2281 -22.4869 TIMING: 47452500 CPU: 55094.3, 0.00835831/step Wall: 55094.3, 0.00835831/step, 5.91467 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47452500 1876.6323 10362.8824 6872.1444 98.4034 -67708.3689 -672.4072 0.0000 0.0000 21799.0883 -27371.6255 308.0539 -49170.7138 -27197.3434 310.9425 180.5193 208.4466 310701.5520 -10.8714 -10.9205 PRESSURE: 47453000 364.97 244.96 -182.832 244.96 184.376 -461.96 -182.832 -461.96 766.156 GPRESSURE: 47453000 360.971 135.535 -183.718 336.099 159.01 -429.246 -119.627 -431.491 794.504 PRESSAVG: 47453000 -44.9353 -1.99647 19.3167 -1.99647 56.8286 45.0107 19.3167 45.0107 6.47582 GPRESSAVG: 47453000 -47.0151 -0.271516 20.6291 -4.835 57.3356 46.2251 17.6028 44.3133 5.7414 TIMING: 47453000 CPU: 55098.5, 0.00841233/step Wall: 55098.5, 0.00841233/step, 5.95172 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47453000 1846.2959 10341.2303 6863.0256 82.8977 -67955.3434 -491.5122 0.0000 0.0000 21905.1436 -27408.2625 309.5526 -49313.4061 -27243.6388 309.7667 438.5004 438.1617 310587.9955 6.1231 5.3540 LDB: ============= START OF LOAD BALANCING ============== 55101.6 LDB: ============== END OF LOAD BALANCING =============== 55101.6 LDB: =============== DONE WITH MIGRATION ================ 55101.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55101.9 LDB: Largest compute 754 load 0.046217 is 15.6% of average load 0.297105 LDB: Average compute 0.010221 is 3.4% of average load 0.297105 LDB: TIME 55101.9 LOAD: AVG 0.297105 MAX 0.320273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55101.9 LOAD: AVG 0.297105 MAX 0.320273 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55101.9 LOAD: AVG 0.297105 MAX 0.313131 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55101.9 LDB: =============== DONE WITH MIGRATION ================ 55102 Info: useSync: 1 useProxySync: 0 PRESSURE: 47453500 551.304 334.063 -79.5604 334.063 -215.534 -169.178 -79.5604 -169.178 -73.8767 GPRESSURE: 47453500 451.669 317.25 47.5397 367.456 -173.314 -26.045 -93.6106 -188.123 26.3742 PRESSAVG: 47453500 1.68442 18.8947 -11.5801 18.8947 51.7943 -9.66046 -11.5801 -9.66046 3.75966 GPRESSAVG: 47453500 1.98902 17.9919 -11.3632 19.6537 50.8269 -8.33377 -11.8844 -10.9837 3.06179 TIMING: 47453500 CPU: 55102.7, 0.00836774/step Wall: 55102.7, 0.00836774/step, 5.91901 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47453500 1868.8648 10316.2809 6786.5684 76.4489 -67836.7149 -612.8097 0.0000 0.0000 21922.7237 -27478.6380 309.8011 -49401.3617 -27307.7732 308.9057 87.2977 101.5763 312146.9526 19.0794 18.6259 PRESSURE: 47454000 -367.941 205.171 -164.196 205.171 890.514 -223.058 -164.196 -223.058 -309.724 GPRESSURE: 47454000 -351.672 113.623 0.0309642 226.183 756.702 -340.596 -95.3017 -123.571 -130.047 PRESSAVG: 47454000 -61.6915 29.2491 -4.41757 29.2491 64.6909 -29.874 -4.41757 -29.874 -6.12615 GPRESSAVG: 47454000 -62.1237 28.9787 -5.27692 27.894 65.0456 -29.8461 -5.07043 -27.7188 -6.45505 TIMING: 47454000 CPU: 55106.9, 0.00843/step Wall: 55106.9, 0.00843/step, 5.96188 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47454000 1837.6337 10326.6963 6812.6953 87.8704 -67785.8827 -542.2676 0.0000 0.0000 21913.8599 -27349.3947 309.6758 -49263.2546 -27175.0013 309.3014 70.9499 91.6608 311615.3028 -1.0422 -1.1777 PRESSURE: 47454500 -362.056 399.731 74.2718 399.731 -39.9353 73.8153 74.2718 73.8153 223.682 GPRESSURE: 47454500 -247.961 363.807 104.947 316.3 -98.5607 162.402 12.9048 38.5288 269.425 PRESSAVG: 47454500 -51.0542 16.9275 15.9435 16.9275 15.4847 -12.451 15.9435 -12.451 28.0821 GPRESSAVG: 47454500 -50.6169 18.3412 14.2685 18.5579 14.9015 -11.257 17.0434 -12.1561 29.3575 TIMING: 47454500 CPU: 55111.1, 0.00837174/step Wall: 55111.1, 0.00837174/step, 5.91952 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47454500 1908.6588 10206.8610 6793.4411 74.7316 -67796.5784 -572.7432 0.0000 0.0000 21908.5154 -27477.1138 309.6003 -49385.6292 -27302.8302 309.9369 -59.4363 -25.6987 310611.2814 -2.4958 -2.1193 LDB: ============= START OF LOAD BALANCING ============== 55115 LDB: ============== END OF LOAD BALANCING =============== 55115 LDB: =============== DONE WITH MIGRATION ================ 55115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55115.4 LDB: Largest compute 754 load 0.040753 is 13.7% of average load 0.297709 LDB: Average compute 0.010225 is 3.4% of average load 0.297709 LDB: TIME 55115.4 LOAD: AVG 0.297709 MAX 0.316958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55115.4 LOAD: AVG 0.297709 MAX 0.316958 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55115.4 LOAD: AVG 0.297709 MAX 0.313173 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55115.4 LDB: =============== DONE WITH MIGRATION ================ 55115.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47455000 216.891 -3.45387 -45.0497 -3.45387 -510.066 -229.454 -45.0497 -229.454 76.3833 GPRESSURE: 47455000 248.904 -65.1996 -109.638 121.414 -534.518 -141.572 -0.539486 -247.262 153.898 PRESSAVG: 47455000 -28.9812 50.6386 -0.56891 50.6386 67.8144 0.663266 -0.56891 0.663266 28.2691 GPRESSAVG: 47455000 -28.2572 49.7972 -0.0710972 50.7429 68.4977 1.71609 -2.57961 1.80993 27.1127 TIMING: 47455000 CPU: 55115.3, 0.00835139/step Wall: 55115.3, 0.00835139/step, 5.90397 hours remaining, 3852.328125 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: 47455000 1923.8067 10375.7466 6775.1366 81.9504 -67768.3799 -548.9883 0.0000 0.0000 21872.0560 -27288.6719 309.0851 -49160.7279 -27114.1941 309.7210 -72.2640 -43.9052 311680.1860 22.3675 22.4511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47455000 WRITING COORDINATES TO DCD FILE AT STEP 47455000 WRITING COORDINATES TO RESTART FILE AT STEP 47455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47455500 412.283 -46.373 -10.6028 -46.373 502.251 -282.834 -10.6028 -282.834 446.415 GPRESSURE: 47455500 365.134 -134.879 91.7882 -221.328 569.35 -0.976493 -34.5787 -293.648 473.698 PRESSAVG: 47455500 -48.2374 26.3061 36.99 26.3061 32.8522 39.9627 36.99 39.9627 16.1435 GPRESSAVG: 47455500 -47.4472 26.2389 35.0976 25.1273 34.3657 37.2684 38.8464 38.7946 16.1774 TIMING: 47455500 CPU: 55119.5, 0.00841675/step Wall: 55119.5, 0.00841675/step, 5.94901 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47455500 1883.2298 10356.3730 6826.6875 91.3098 -67665.2808 -569.0387 0.0000 0.0000 21782.4703 -27294.2491 307.8191 -49076.7194 -27131.2017 310.2408 453.6496 469.3941 311121.4626 0.2528 1.0320 PRESSURE: 47456000 64.4729 -168.457 98.3984 -168.457 233.211 -30.09 98.3984 -30.09 -439.34 GPRESSURE: 47456000 9.07402 -221.514 -94.7015 -60.1314 372.246 65.9726 -3.15509 -106.772 -560.259 PRESSAVG: 47456000 12.6201 -33.0621 35.1312 -33.0621 -26.9098 65.4517 35.1312 65.4517 11.9936 GPRESSAVG: 47456000 13.0905 -32.5261 36.9411 -32.7205 -28.3251 66.969 32.9522 65.247 12.6766 TIMING: 47456000 CPU: 55123.7, 0.00834/step Wall: 55123.7, 0.00834/step, 5.8936 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47456000 1842.4339 10397.3233 6844.2392 89.9367 -67637.8919 -570.6520 0.0000 0.0000 21979.1125 -27055.4983 310.5979 -49034.6109 -26879.8055 310.2273 -47.2188 -59.6463 311227.8993 -0.7654 -0.8527 LDB: ============= START OF LOAD BALANCING ============== 55128.4 LDB: ============== END OF LOAD BALANCING =============== 55128.4 LDB: =============== DONE WITH MIGRATION ================ 55128.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55128.7 LDB: Largest compute 754 load 0.043178 is 14.5% of average load 0.298290 LDB: Average compute 0.010235 is 3.4% of average load 0.298290 LDB: TIME 55128.8 LOAD: AVG 0.29829 MAX 0.317678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55128.8 LOAD: AVG 0.29829 MAX 0.317678 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55128.8 LOAD: AVG 0.29829 MAX 0.314585 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55128.8 LDB: =============== DONE WITH MIGRATION ================ 55128.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47456500 735.045 88.4821 -152.922 88.4821 -772.28 336.037 -152.922 336.037 -377.572 GPRESSURE: 47456500 499.738 -94.9992 -108.93 -23.5502 -626.404 343.692 -131.239 232.71 -215.191 PRESSAVG: 47456500 6.52599 14.2099 30.8597 14.2099 -4.04118 48.8281 30.8597 48.8281 -21.5749 GPRESSAVG: 47456500 6.23521 14.6761 32.207 14.1513 -4.7864 49.8471 31.6254 46.6394 -18.4578 TIMING: 47456500 CPU: 55127.9, 0.00842708/step Wall: 55127.9, 0.00842708/step, 5.95397 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47456500 1895.0514 10296.2462 6827.2896 70.7797 -67626.1697 -647.6630 0.0000 0.0000 21971.9772 -27212.4887 310.4971 -49184.4659 -27044.2428 311.3071 -138.2688 -113.9523 312070.3189 -6.3634 -5.6697 PRESSURE: 47457000 110.31 8.60517 -72.3824 8.60517 -65.1002 23.5123 -72.3824 23.5123 160.045 GPRESSURE: 47457000 95.2126 12.3734 -107.078 32.0987 -9.78169 -8.20272 -86.3516 17.0857 197.312 PRESSAVG: 47457000 39.9831 -5.73528 -97.5204 -5.73528 -26.8607 -15.194 -97.5204 -15.194 -19.7271 GPRESSAVG: 47457000 41.9854 -5.41838 -96.8487 -4.23633 -26.4887 -19.4007 -100.572 -12.0602 -18.5576 TIMING: 47457000 CPU: 55132.1, 0.00847931/step Wall: 55132.1, 0.00847931/step, 5.98969 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47457000 1847.5739 10341.4724 6798.1148 76.8669 -67326.0777 -843.6065 0.0000 0.0000 21952.2128 -27153.4434 310.2178 -49105.6562 -26984.3683 310.1776 68.4183 94.2476 311220.8673 -2.2016 -1.0203 PRESSURE: 47457500 476.557 127.087 58.178 127.087 -78.4407 377.011 58.178 377.011 378.392 GPRESSURE: 47457500 493.169 42.956 -106.256 30.9031 -60.3382 450.223 34.124 185.063 354.182 PRESSAVG: 47457500 2.80535 23.7448 57.9179 23.7448 -13.2316 -9.71867 57.9179 -9.71867 -27.835 GPRESSAVG: 47457500 2.5194 23.9493 57.5462 25.0135 -11.4995 -7.87135 60.1854 -11.7626 -28.5453 TIMING: 47457500 CPU: 55136.4, 0.00854632/step Wall: 55136.4, 0.00854632/step, 6.03584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47457500 1850.8290 10275.3021 6832.5379 83.7109 -67696.7517 -496.4152 0.0000 0.0000 22135.5723 -27015.2148 312.8089 -49150.7871 -26837.3622 310.9692 258.8361 262.3375 310788.5705 -12.7537 -12.5085 LDB: ============= START OF LOAD BALANCING ============== 55142.1 LDB: ============== END OF LOAD BALANCING =============== 55142.1 LDB: =============== DONE WITH MIGRATION ================ 55142.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55142.4 LDB: Largest compute 754 load 0.042440 is 14.3% of average load 0.297675 LDB: Average compute 0.010246 is 3.4% of average load 0.297675 LDB: TIME 55142.4 LOAD: AVG 0.297675 MAX 0.316591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55142.4 LOAD: AVG 0.297675 MAX 0.316591 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55142.4 LOAD: AVG 0.297675 MAX 0.313922 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55142.4 LDB: =============== DONE WITH MIGRATION ================ 55142.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47458000 218.865 -194.875 -409.919 -194.875 -119.376 -307.411 -409.919 -307.411 -567.206 GPRESSURE: 47458000 171.749 -279.568 -401.949 -259.933 -126.317 -154.104 -445.597 -320.593 -364.269 PRESSAVG: 47458000 12.0438 -12.9606 7.95018 -12.9606 -28.3034 -2.98036 7.95018 -2.98036 1.0428 GPRESSAVG: 47458000 12.6089 -13.3823 9.7663 -12.9349 -28.086 -3.92899 7.92039 -3.12621 0.475656 TIMING: 47458000 CPU: 55140.7, 0.00855123/step Wall: 55140.7, 0.00855123/step, 6.03812 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47458000 1858.3312 10243.8114 6883.5338 77.0739 -67729.9475 -609.2832 0.0000 0.0000 22075.5470 -27200.9335 311.9607 -49276.4804 -27025.6624 310.5737 -155.9057 -106.2790 310826.9319 -5.0723 -5.0005 PRESSURE: 47458500 479.706 386.75 -99.8621 386.75 75.1555 106.129 -99.8621 106.129 384.644 GPRESSURE: 47458500 426.999 365.254 -186.858 388.495 356.456 90.9488 8.38422 71.1783 194.68 PRESSAVG: 47458500 -37.1954 -19.6446 7.88466 -19.6446 24.4389 11.7663 7.88466 11.7663 26.0558 GPRESSAVG: 47458500 -39.2099 -18.6359 8.64262 -17.7095 23.5234 12.5933 5.8148 14.3384 26.7692 TIMING: 47458500 CPU: 55144.9, 0.00850909/step Wall: 55144.9, 0.00850909/step, 6.00718 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47458500 1870.0082 10360.6201 6798.1264 89.8318 -67975.1332 -463.0060 0.0000 0.0000 21872.2853 -27447.2673 309.0883 -49319.5526 -27276.5672 310.2069 313.1687 326.0451 310066.8929 4.4331 3.6942 PRESSURE: 47459000 340.301 116.246 -56.0344 116.246 24.8327 202.485 -56.0344 202.485 1.24877 GPRESSURE: 47459000 444.522 98.1265 12.3213 14.7115 -60.0663 85.6589 -83.5457 121.652 71.0138 PRESSAVG: 47459000 -18.9157 17.2392 16.1882 17.2392 14.5253 37.9652 16.1882 37.9652 -1.0389 GPRESSAVG: 47459000 -16.5625 17.2668 15.9464 18.6083 13.2128 36.4277 17.4204 37.2126 -0.808548 TIMING: 47459000 CPU: 55149.2, 0.00849232/step Wall: 55149.2, 0.00849232/step, 5.99416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47459000 1876.4950 10315.1897 6786.2745 76.8536 -67684.9595 -603.5942 0.0000 0.0000 22005.5514 -27228.1895 310.9716 -49233.7409 -27056.1882 309.9179 122.1275 151.8233 311111.2791 -1.8098 -1.3861 PRESSURE: 47459500 -652.261 -128.471 -94.1545 -128.471 99.5028 76.3596 -94.1545 76.3596 1.93772 GPRESSURE: 47459500 -403.933 -227.428 -75.48 -40.3657 -98.8065 -189.827 -271.701 22.0052 -66.2884 PRESSAVG: 47459500 -38.105 -55.7243 52.0586 -55.7243 -11.1592 -10.7069 52.0586 -10.7069 12.6439 GPRESSAVG: 47459500 -38.8971 -54.8165 53.803 -56.0873 -10.7397 -8.3787 50.9025 -9.84882 12.7542 TIMING: 47459500 CPU: 55153.4, 0.0083926/step Wall: 55153.4, 0.0083926/step, 5.92261 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47459500 1875.7761 10318.2125 6811.1660 84.3046 -67606.2320 -828.2937 0.0000 0.0000 21880.0463 -27465.0202 309.1980 -49345.0665 -27288.5844 309.4752 -183.6070 -189.6759 311058.0437 -12.2068 -12.2942 LDB: ============= START OF LOAD BALANCING ============== 55155.6 LDB: ============== END OF LOAD BALANCING =============== 55155.6 LDB: =============== DONE WITH MIGRATION ================ 55155.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55156 LDB: Largest compute 754 load 0.043160 is 14.5% of average load 0.298592 LDB: Average compute 0.010257 is 3.4% of average load 0.298592 LDB: TIME 55156 LOAD: AVG 0.298592 MAX 0.322074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55156 LOAD: AVG 0.298592 MAX 0.322074 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55156 LOAD: AVG 0.298592 MAX 0.314472 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55156 LDB: =============== DONE WITH MIGRATION ================ 55156 Info: useSync: 1 useProxySync: 0 PRESSURE: 47460000 283.626 -185.261 -480.126 -185.261 -360.087 441.473 -480.126 441.473 -265.13 GPRESSURE: 47460000 297.578 -73.7974 -309.999 -162.631 -224.734 625.102 -333.652 197.862 -409.962 PRESSAVG: 47460000 -19.8911 -39.1265 -12.8441 -39.1265 -43.4057 60.4375 -12.8441 60.4375 -8.86511 GPRESSAVG: 47460000 -22.2456 -40.742 -14.9135 -39.993 -41.2384 59.8977 -11.9664 59.7256 -7.35204 TIMING: 47460000 CPU: 55157.6, 0.00851244/step Wall: 55157.6, 0.00851244/step, 6.006 hours remaining, 3852.328125 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: 47460000 1861.8697 10379.4510 6808.7986 92.7192 -67866.9969 -777.7922 0.0000 0.0000 21905.8853 -27596.0653 309.5631 -49501.9506 -27425.6499 309.6881 -113.8640 -112.3729 309445.0141 -24.0540 -23.6120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47460000 WRITING COORDINATES TO DCD FILE AT STEP 47460000 WRITING COORDINATES TO RESTART FILE AT STEP 47460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47460500 -73.889 61.1107 -512.849 61.1107 -128.156 279.452 -512.849 279.452 49.0874 GPRESSURE: 47460500 -47.7177 95.7516 -493.262 -154.812 -45.9938 454.141 -244.777 309.242 42.0078 PRESSAVG: 47460500 -21.0308 -2.91528 -5.95481 -2.91528 69.3356 12.5615 -5.95481 12.5615 -25.648 GPRESSAVG: 47460500 -19.6036 -5.7057 -5.72243 -0.786656 68.2571 12.8154 -7.77814 13.8002 -28.0836 TIMING: 47460500 CPU: 55161.9, 0.00857504/step Wall: 55161.9, 0.00857504/step, 6.04897 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47460500 1920.4790 10469.0088 6834.2938 87.9724 -67926.9351 -588.5354 0.0000 0.0000 22037.0366 -27166.6799 311.4165 -49203.7165 -27007.9185 309.9788 -50.9860 -17.2346 310984.1488 7.5522 6.8566 PRESSURE: 47461000 -90.0597 313.918 616.668 313.918 467.328 -440.068 616.668 -440.068 46.1117 GPRESSURE: 47461000 8.64546 205.092 523.573 340.993 445.055 -506.165 578.254 -589.85 2.07062 PRESSAVG: 47461000 1.24867 34.0898 -14.6675 34.0898 -17.9564 26.9952 -14.6675 26.9952 3.23112 GPRESSAVG: 47461000 1.73331 32.6521 -14.237 31.5125 -18.35 27.3583 -16.549 26.2353 1.11755 TIMING: 47461000 CPU: 55166.1, 0.00843901/step Wall: 55166.1, 0.00843902/step, 5.95185 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47461000 1921.7487 10205.9232 6817.8740 83.0847 -67956.3439 -583.4689 0.0000 0.0000 21929.6874 -27581.4947 309.8995 -49511.1822 -27404.5254 310.2770 141.1265 151.9237 308958.2474 -4.4922 -5.1664 LDB: ============= START OF LOAD BALANCING ============== 55169.2 LDB: ============== END OF LOAD BALANCING =============== 55169.2 LDB: =============== DONE WITH MIGRATION ================ 55169.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55169.6 LDB: Largest compute 754 load 0.043701 is 14.6% of average load 0.298766 LDB: Average compute 0.010296 is 3.4% of average load 0.298766 LDB: TIME 55169.6 LOAD: AVG 0.298766 MAX 0.32133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55169.6 LOAD: AVG 0.298766 MAX 0.32133 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55169.6 LOAD: AVG 0.298766 MAX 0.315116 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55169.6 LDB: =============== DONE WITH MIGRATION ================ 55169.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47461500 -122.954 135.563 -73.5652 135.563 196.848 388.925 -73.5652 388.925 615.749 GPRESSURE: 47461500 -247.567 293.736 -336.274 143.472 289.981 329.693 75.0976 184.646 731.525 PRESSAVG: 47461500 -6.98348 37.2413 19.6479 37.2413 -21.0277 -40.6536 19.6479 -40.6536 29.3004 GPRESSAVG: 47461500 -6.97525 38.2324 20.7388 37.8302 -19.6603 -43.1297 21.4129 -41.5943 28.1036 TIMING: 47461500 CPU: 55170.4, 0.00851934/step Wall: 55170.4, 0.00851933/step, 6.00731 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47461500 1824.0432 10262.7725 6862.2819 89.9600 -67605.4429 -739.1168 0.0000 0.0000 21844.6980 -27460.8040 308.6985 -49305.5020 -27296.4200 309.8414 229.8811 257.9799 309616.2000 0.4298 0.4894 PRESSURE: 47462000 -42.9908 -289.16 289.259 -289.16 -187.692 391.422 289.259 391.422 -15.414 GPRESSURE: 47462000 -127.301 -374.579 201.993 -103.044 -106.353 316.35 292.17 28.0453 -5.31435 PRESSAVG: 47462000 17.0278 25.1927 14.1544 25.1927 25.4447 -2.6325 14.1544 -2.6325 -4.05459 GPRESSAVG: 47462000 17.3826 23.6187 15.6941 22.429 24.2629 -3.35582 13.6271 -1.77167 -4.29661 TIMING: 47462000 CPU: 55174.6, 0.00845768/step Wall: 55174.6, 0.00845768/step, 5.96267 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47462000 1944.9764 10234.4263 6764.0385 83.4029 -67948.0571 -529.3781 0.0000 0.0000 22119.3406 -27331.2504 312.5796 -49450.5910 -27156.6051 309.7892 -82.0324 -79.6561 309228.3215 12.8060 12.4496 PRESSURE: 47462500 177.095 -205.058 113.16 -205.058 143.092 448.862 113.16 448.862 240.422 GPRESSURE: 47462500 212.204 -263.013 80.7457 -195.918 113.393 336.276 75.9866 552.681 293.09 PRESSAVG: 47462500 32.7898 44.1558 -18.3394 44.1558 -16.4119 -17.4242 -18.3394 -17.4242 17.6054 GPRESSAVG: 47462500 31.8015 44.3922 -19.299 44.2695 -16.5635 -16.9235 -17.9898 -18.5566 18.1805 TIMING: 47462500 CPU: 55178.9, 0.00845999/step Wall: 55178.9, 0.00845999/step, 5.96312 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47462500 1865.9228 10427.4220 6765.8400 92.2393 -67836.8621 -547.0697 0.0000 0.0000 22006.5860 -27225.9218 310.9862 -49232.5077 -27049.5440 311.3329 186.8693 206.2290 310599.9400 11.3278 11.1395 LDB: ============= START OF LOAD BALANCING ============== 55182.8 LDB: ============== END OF LOAD BALANCING =============== 55182.8 LDB: =============== DONE WITH MIGRATION ================ 55182.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55183.1 LDB: Largest compute 754 load 0.041588 is 13.9% of average load 0.298132 LDB: Average compute 0.010257 is 3.4% of average load 0.298132 LDB: TIME 55183.1 LOAD: AVG 0.298132 MAX 0.330096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55183.1 LOAD: AVG 0.298132 MAX 0.330096 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55183.1 LOAD: AVG 0.298132 MAX 0.314242 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55183.1 LDB: =============== DONE WITH MIGRATION ================ 55183.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47463000 55.4395 358.027 -170.445 358.027 165.373 -79.4215 -170.445 -79.4215 -89.2061 GPRESSURE: 47463000 27.0282 125.081 -119.326 335.793 179.523 -66.0532 -199.802 33.2643 -23.3278 PRESSAVG: 47463000 4.65887 -15.7517 -23.1963 -15.7517 -18.6337 47.1868 -23.1963 47.1868 -20.893 GPRESSAVG: 47463000 5.23387 -16.2603 -22.15 -14.2694 -20.2307 46.282 -24.1676 48.5836 -20.5022 TIMING: 47463000 CPU: 55183.1, 0.00849274/step Wall: 55183.1, 0.00849274/step, 5.98502 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47463000 1852.1496 10536.5551 6812.8233 82.2096 -67617.1186 -797.5782 0.0000 0.0000 21868.7848 -27262.1744 309.0388 -49130.9592 -27097.5613 310.9273 43.8687 61.0746 309406.9468 -11.6226 -11.8330 PRESSURE: 47463500 500.802 -308.678 93.2589 -308.678 91.4352 -176.163 93.2589 -176.163 536.297 GPRESSURE: 47463500 434.497 -323.052 152.566 -354.358 71.2016 -221.991 177.688 -288.7 672.572 PRESSAVG: 47463500 -91.403 12.6251 48.6045 12.6251 67.2233 -25.4443 48.6045 -25.4443 18.8794 GPRESSAVG: 47463500 -91.3066 11.6647 47.716 12.2086 67.9401 -25.6095 51.194 -27.2484 15.7886 TIMING: 47463500 CPU: 55187.3, 0.00839646/step Wall: 55187.3, 0.00839646/step, 5.916 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47463500 1882.6053 10355.6049 6864.0380 96.5945 -67936.8295 -597.9524 0.0000 0.0000 22111.7278 -27224.2114 312.4720 -49335.9392 -27049.8249 311.4642 376.1781 392.7568 309030.7869 -1.7668 -2.5260 PRESSURE: 47464000 -84.5434 -63.5819 -137.032 -63.5819 430.176 187.698 -137.032 187.698 -74.5467 GPRESSURE: 47464000 -7.64323 -10.47 -248.901 -137.506 255.496 316.931 -157.782 -19.199 85.1099 PRESSAVG: 47464000 -38.3784 -15.9194 51.3407 -15.9194 39.4883 5.69183 51.3407 5.69183 -4.68154 GPRESSAVG: 47464000 -39.5346 -13.8499 51.8536 -15.0716 39.1449 5.21245 51.2273 6.34044 -2.57596 TIMING: 47464000 CPU: 55191.5, 0.00837608/step Wall: 55191.5, 0.00837608/step, 5.90048 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47464000 1859.8860 10182.3883 6782.2843 84.5191 -67778.3443 -537.0574 0.0000 0.0000 21967.6789 -27438.6450 310.4364 -49406.3239 -27269.7660 310.4768 90.3619 110.9875 311010.4241 -1.1905 -0.9886 LDB: ============= START OF LOAD BALANCING ============== 55196.2 LDB: ============== END OF LOAD BALANCING =============== 55196.2 LDB: =============== DONE WITH MIGRATION ================ 55196.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55196.6 LDB: Largest compute 754 load 0.042968 is 14.4% of average load 0.298480 LDB: Average compute 0.010246 is 3.4% of average load 0.298480 LDB: TIME 55196.6 LOAD: AVG 0.29848 MAX 0.322583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55196.6 LOAD: AVG 0.29848 MAX 0.322583 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55196.6 LOAD: AVG 0.29848 MAX 0.314729 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55196.6 LDB: =============== DONE WITH MIGRATION ================ 55196.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47464500 134.512 463.45 -355.085 463.45 -5.26836 143.569 -355.085 143.569 276.719 GPRESSURE: 47464500 -23.3581 301.822 -433.093 361.748 179.286 200.96 -625.755 105.405 305.248 PRESSAVG: 47464500 -31.1728 62.0701 3.66002 62.0701 7.25613 17.7978 3.66002 17.7978 -21.4078 GPRESSAVG: 47464500 -30.6727 60.8008 4.84349 61.516 9.01864 16.4935 5.58957 19.1383 -22.8487 TIMING: 47464500 CPU: 55195.7, 0.00839797/step Wall: 55195.7, 0.00839797/step, 5.91474 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47464500 1852.2818 10461.6585 6838.4549 82.4751 -67834.1416 -656.5685 0.0000 0.0000 21832.4991 -27423.3407 308.5261 -49255.8398 -27260.9044 308.9646 135.3209 153.7255 309834.3218 -15.1081 -14.8343 WRITING COORDINATES TO DCD FILE AT STEP 47465000 WRITING COORDINATES TO RESTART FILE AT STEP 47465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47465000 -630.561 -44.9144 112.983 -44.9144 -217.519 -28.5913 112.983 -28.5913 -205.643 GPRESSURE: 47465000 -492.61 -123.399 -12.7708 -101.838 -226.093 -99.1122 65.1925 -96.5786 -303.414 PRESSAVG: 47465000 4.48806 3.25685 -3.46251 3.25685 22.4157 26.7242 -3.46251 26.7242 31.1277 GPRESSAVG: 47465000 5.28744 2.12098 -3.73833 2.89878 19.9204 29.4403 -4.77937 25.7977 30.1571 TIMING: 47465000 CPU: 55199.9, 0.00842968/step Wall: 55199.9, 0.00842968/step, 5.9359 hours remaining, 3852.328125 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: 47465000 1867.9732 10353.9476 6818.7557 79.1790 -67646.4409 -803.1100 0.0000 0.0000 22092.6435 -27237.0520 312.2023 -49329.6955 -27079.5357 309.6902 -351.2410 -340.7056 310484.2577 19.3438 18.4550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47465000 PRESSURE: 47465500 110.569 314.689 344.495 314.689 -4.81477 -61.2454 344.495 -61.2454 133.803 GPRESSURE: 47465500 235.595 218.797 329.367 258.322 28.7205 53.851 319.876 -123.364 -12.6935 PRESSAVG: 47465500 -14.7693 -15.3322 -7.6887 -15.3322 14.1451 1.32323 -7.6887 1.32323 1.93535 GPRESSAVG: 47465500 -14.5326 -13.2896 -8.85334 -17.0473 13.9746 2.81497 -7.64645 2.38905 2.00109 TIMING: 47465500 CPU: 55204.1, 0.00840799/step Wall: 55204.1, 0.00840799/step, 5.91946 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47465500 1867.2150 10327.1543 6827.3107 85.6744 -67719.3816 -549.7171 0.0000 0.0000 22148.1638 -27013.5805 312.9869 -49161.7444 -26838.2126 311.8819 79.8522 83.8738 309732.7443 0.4370 0.4811 LDB: ============= START OF LOAD BALANCING ============== 55209.7 LDB: ============== END OF LOAD BALANCING =============== 55209.7 LDB: =============== DONE WITH MIGRATION ================ 55209.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55210 LDB: Largest compute 143 load 0.039739 is 13.4% of average load 0.297016 LDB: Average compute 0.010213 is 3.4% of average load 0.297016 LDB: TIME 55210 LOAD: AVG 0.297016 MAX 0.318109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55210 LOAD: AVG 0.297016 MAX 0.318109 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55210 LOAD: AVG 0.297016 MAX 0.312702 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55210 LDB: =============== DONE WITH MIGRATION ================ 55210 Info: useSync: 1 useProxySync: 0 PRESSURE: 47466000 396.96 162.088 306.924 162.088 322.456 66.0491 306.924 66.0491 296.1 GPRESSURE: 47466000 375.312 160.281 282.121 -119.737 463.772 71.1839 140.408 -250.79 257.559 PRESSAVG: 47466000 40.7383 -11.9318 37.6464 -11.9318 36.8046 -11.0686 37.6464 -11.0686 -0.639452 GPRESSAVG: 47466000 40.5841 -11.2884 38.7085 -9.78363 36.1581 -10.7426 35.9827 -11.2582 -0.989874 TIMING: 47466000 CPU: 55208.3, 0.00841014/step Wall: 55208.3, 0.00841014/step, 5.9198 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47466000 1855.8756 10152.2906 6835.5812 91.7496 -67449.8952 -578.6327 0.0000 0.0000 21984.0653 -27108.9657 310.6679 -49093.0310 -26939.5190 311.4512 338.5053 365.5479 310295.3874 25.6345 25.2508 PRESSURE: 47466500 120.013 167.002 -111.193 167.002 -371.041 73.1743 -111.193 73.1743 -271.733 GPRESSURE: 47466500 167.582 276.627 -16.8934 125.51 -359.102 -76.8153 115.373 171.77 -315.77 PRESSAVG: 47466500 62.2956 -28.2508 22.7741 -28.2508 -23.2077 -1.45516 22.7741 -1.45516 13.3584 GPRESSAVG: 47466500 61.6531 -28.2313 24.3113 -28.7297 -23.1217 -0.967545 22.3605 -0.543503 12.9904 TIMING: 47466500 CPU: 55212.5, 0.00834612/step Wall: 55212.5, 0.00834612/step, 5.87358 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47466500 1892.3742 10393.3506 6843.5553 73.3383 -67833.3228 -589.9726 0.0000 0.0000 21912.5930 -27308.0840 309.6579 -49220.6770 -27141.7006 310.3629 -174.2535 -169.0968 311200.7031 17.4821 17.1739 PRESSURE: 47467000 6.30852 401.601 -193.823 401.601 -482.913 82.3844 -193.823 82.3844 44.0916 GPRESSURE: 47467000 -107.303 246.923 -85.8698 533.701 -341.023 167.069 -189.983 -25.2871 61.7688 PRESSAVG: 47467000 0.967686 37.5963 46.3243 37.5963 -6.47789 63.02 46.3243 63.02 23.2127 GPRESSAVG: 47467000 1.63651 37.0162 45.9763 35.4018 -6.95883 64.8814 45.8881 63.0491 23.7631 TIMING: 47467000 CPU: 55216.7, 0.00836497/step Wall: 55216.7, 0.00836497/step, 5.88569 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47467000 1862.0937 10394.5373 6862.8400 100.3404 -67611.6319 -685.5774 0.0000 0.0000 21999.4052 -27077.9929 310.8847 -49077.3980 -26912.8378 311.4235 -144.1710 -128.8522 311116.8946 5.9008 6.1469 PRESSURE: 47467500 10.8433 55.1236 121.432 55.1236 -356.661 133.328 121.432 133.328 -331.127 GPRESSURE: 47467500 22.8234 171.332 -26.8054 -2.10768 -317.78 -112.864 106.446 261.115 -365.783 PRESSAVG: 47467500 -32.3382 -32.0383 10.9456 -32.0383 6.28932 24.7828 10.9456 24.7828 -32.139 GPRESSAVG: 47467500 -33.0814 -30.1603 10.6336 -32.3194 6.58971 23.8088 13.4308 24.7093 -29.6784 TIMING: 47467500 CPU: 55220.9, 0.00840908/step Wall: 55220.9, 0.00840908/step, 5.91555 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47467500 1874.7818 10399.7180 6812.9810 83.5439 -67784.2872 -644.6851 0.0000 0.0000 22088.2476 -27169.7001 312.1402 -49257.9477 -27000.6308 311.4562 -225.6484 -220.2465 310677.5185 -19.3960 -18.7234 LDB: ============= START OF LOAD BALANCING ============== 55223.1 LDB: ============== END OF LOAD BALANCING =============== 55223.1 LDB: =============== DONE WITH MIGRATION ================ 55223.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55223.4 LDB: Largest compute 132 load 0.039851 is 13.4% of average load 0.297873 LDB: Average compute 0.010247 is 3.4% of average load 0.297873 LDB: TIME 55223.4 LOAD: AVG 0.297873 MAX 0.319067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55223.4 LOAD: AVG 0.297873 MAX 0.319067 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55223.4 LOAD: AVG 0.297873 MAX 0.314008 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55223.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55223.5 PRESSURE: 47468000 302.265 -19.6893 248.066 -19.6893 104.268 -0.775976 248.066 -0.775976 255.505 GPRESSURE: 47468000 205.522 55.4052 235.818 66.8029 123.365 21.409 198.073 179.295 302.141 PRESSAVG: 47468000 -57.5029 -4.13188 -15.9374 -4.13188 55.6192 0.0352841 -15.9374 0.0352842 -17.2869 GPRESSAVG: 47468000 -59.6115 -4.06551 -15.7053 -3.77072 55.0579 -0.910295 -17.2419 0.111561 -15.4524 TIMING: 47468000 CPU: 55225.1, 0.00839457/step Wall: 55225.1, 0.00839457/step, 5.90418 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47468000 1889.0026 10310.5224 6791.9978 87.6528 -68005.0105 -412.3855 0.0000 0.0000 21847.8377 -27490.3828 308.7428 -49338.2205 -27314.2697 309.9971 220.6793 210.3425 310046.9604 -6.3902 -6.6687 PRESSURE: 47468500 5.75412 60.1278 236.352 60.1278 61.7077 -143.188 236.352 -143.188 -106.714 GPRESSURE: 47468500 41.1034 43.4188 154.261 -9.42717 149.646 -185.758 279.678 28.2539 -207.01 PRESSAVG: 47468500 -74.4667 2.37981 53.4439 2.37981 44.8468 4.5393 53.4439 4.5393 14.5909 GPRESSAVG: 47468500 -72.1759 3.09516 54.8975 3.61979 45.8601 5.10341 51.6232 6.25931 13.1965 TIMING: 47468500 CPU: 55229.3, 0.00838443/step Wall: 55229.3, 0.00838443/step, 5.89588 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47468500 1835.8961 10241.5199 6779.7224 80.9692 -68103.5115 -424.9637 0.0000 0.0000 22011.2038 -27579.1639 311.0514 -49590.3677 -27408.9526 307.8592 -13.0842 -5.4201 310835.8273 -5.0097 -4.3731 PRESSURE: 47469000 484.441 -171.424 24.7727 -171.424 -468.465 207.938 24.7727 207.938 -351.972 GPRESSURE: 47469000 390.083 -197.49 -107.59 39.893 -507.1 137.885 12.6736 247.041 -192.952 PRESSAVG: 47469000 -5.26449 33.5451 48.9317 33.5451 15.7614 39.6682 48.9317 39.6682 -16.3592 GPRESSAVG: 47469000 -6.41841 32.3685 48.6135 33.9586 16.9744 37.891 49.622 42.3564 -14.9448 TIMING: 47469000 CPU: 55233.4, 0.00834453/step Wall: 55233.4, 0.00834453/step, 5.86667 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47469000 1883.7714 10384.7839 6780.1306 84.2766 -67625.3054 -760.9350 0.0000 0.0000 22022.4643 -27230.8136 311.2106 -49253.2780 -27064.1297 309.3827 -111.9985 -103.3227 310573.1008 -1.9541 -1.4629 LDB: ============= START OF LOAD BALANCING ============== 55236.5 LDB: ============== END OF LOAD BALANCING =============== 55236.5 LDB: =============== DONE WITH MIGRATION ================ 55236.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55236.8 LDB: Largest compute 952 load 0.040383 is 13.5% of average load 0.298053 LDB: Average compute 0.010242 is 3.4% of average load 0.298053 LDB: TIME 55236.8 LOAD: AVG 0.298053 MAX 0.322942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55236.9 LOAD: AVG 0.298053 MAX 0.322942 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55236.9 LOAD: AVG 0.298053 MAX 0.314361 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55236.9 LDB: =============== DONE WITH MIGRATION ================ 55236.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47469500 -46.7536 124.944 -435.744 124.944 -138.062 -99.0201 -435.744 -99.0201 274.177 GPRESSURE: 47469500 38.744 49.2146 -417.928 116.976 -50.2974 29.4646 -310.237 -113.864 204.402 PRESSAVG: 47469500 35.7661 21.8944 61.8977 21.8944 33.9297 68.0129 61.8977 68.0129 -13.012 GPRESSAVG: 47469500 37.5112 20.3707 61.9329 21.5194 33.7599 66.198 61.3705 67.4322 -11.2723 TIMING: 47469500 CPU: 55237.6, 0.00839139/step Wall: 55237.6, 0.00839139/step, 5.89845 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47469500 1867.6691 10325.4126 6795.8237 89.3120 -67653.5038 -648.3707 0.0000 0.0000 21908.3161 -27315.3410 309.5975 -49223.6571 -27149.8977 310.1826 29.7872 64.2830 311061.9511 18.8946 19.9996 WRITING COORDINATES TO DCD FILE AT STEP 47470000 WRITING COORDINATES TO RESTART FILE AT STEP 47470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47470000 197.317 -268.964 -360.222 -268.964 -377.222 -9.83762 -360.222 -9.83762 29.7782 GPRESSURE: 47470000 296.959 -290.593 -299.215 -203.637 -316.774 43.4004 -452.175 -1.9043 -9.16967 PRESSAVG: 47470000 -20.8496 3.66811 -45.9073 3.66811 -32.4972 72.0612 -45.9073 72.0612 -9.47471 GPRESSAVG: 47470000 -21.172 4.89948 -47.0149 5.11679 -32.8802 72.2548 -45.5936 72.8315 -9.31168 TIMING: 47470000 CPU: 55241.8, 0.00839647/step Wall: 55241.8, 0.00839647/step, 5.90085 hours remaining, 3852.328125 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: 47470000 1858.4229 10324.9410 6800.8683 81.7586 -67769.0490 -677.5621 0.0000 0.0000 21997.3165 -27383.3039 310.8552 -49380.6204 -27207.5143 310.4927 -50.0423 -9.6616 310347.6942 -20.9405 -21.1213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47470000 PRESSURE: 47470500 24.3261 -99.8066 -98.1938 -99.8066 -149.052 36.7592 -98.1938 36.7592 -78.7087 GPRESSURE: 47470500 116.933 -127.763 -229.436 -95.0952 -154.532 -11.0532 -202.304 36.7889 -145.372 PRESSAVG: 47470500 -36.9786 -74.2284 14.732 -74.2284 30.6727 104.277 14.732 104.277 2.92972 GPRESSAVG: 47470500 -36.7349 -75.5055 13.3631 -76.2555 29.5466 105.799 15.199 102.446 3.53827 TIMING: 47470500 CPU: 55246, 0.00838052/step Wall: 55246, 0.00838052/step, 5.88848 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47470500 1900.8737 10453.3735 6759.5980 74.7021 -67794.4673 -560.2449 0.0000 0.0000 21817.3600 -27348.8049 308.3121 -49166.1649 -27179.2179 309.9973 -67.8115 -60.9902 309786.4440 -1.1254 -1.2167 LDB: ============= START OF LOAD BALANCING ============== 55249.9 LDB: ============== END OF LOAD BALANCING =============== 55249.9 LDB: =============== DONE WITH MIGRATION ================ 55249.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55250.3 LDB: Largest compute 952 load 0.040199 is 13.5% of average load 0.298167 LDB: Average compute 0.010255 is 3.4% of average load 0.298167 LDB: TIME 55250.3 LOAD: AVG 0.298167 MAX 0.322871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55250.3 LOAD: AVG 0.298167 MAX 0.322871 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55250.3 LOAD: AVG 0.298167 MAX 0.314504 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55250.3 LDB: =============== DONE WITH MIGRATION ================ 55250.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47471000 51.95 21.8737 -242.212 21.8737 289.896 -132.982 -242.212 -132.982 -228.011 GPRESSURE: 47471000 151.646 -30.805 -268.073 -147.297 166.641 -209.123 179.503 -253.775 -106.196 PRESSAVG: 47471000 -3.90969 -19.1517 2.45528 -19.1517 25.2384 60.1396 2.45528 60.1396 25.3863 GPRESSAVG: 47471000 -4.83749 -22.5856 2.38982 -17.838 25.88 59.4747 2.68963 60.406 25.9679 TIMING: 47471000 CPU: 55250.2, 0.00840256/step Wall: 55250.2, 0.00840256/step, 5.9028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47471000 1901.6339 10262.5915 6767.1563 83.9469 -67937.6428 -480.4759 0.0000 0.0000 22019.5745 -27383.2156 311.1697 -49402.7901 -27215.3275 310.2248 37.9452 70.6968 309716.3660 15.5717 15.6701 PRESSURE: 47471500 -545.794 101.785 91.688 101.785 -142.904 -33.0909 91.688 -33.0909 139.34 GPRESSURE: 47471500 -389.593 319.618 0.688167 72.9409 -193.842 -104.437 -112.464 -82.2146 112.421 PRESSAVG: 47471500 13.6814 -48.8756 40.5018 -48.8756 5.33065 74.1284 40.5018 74.1284 19.371 GPRESSAVG: 47471500 12.4154 -47.1767 43.0461 -48.7276 6.37538 71.9662 37.156 74.1864 20.7284 TIMING: 47471500 CPU: 55254.4, 0.00839916/step Wall: 55254.4, 0.00839916/step, 5.89924 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47471500 1891.0246 10507.0407 6780.9368 84.9365 -67757.2596 -553.5769 0.0000 0.0000 22080.1171 -26966.7808 312.0253 -49046.8979 -26794.6326 310.9210 -183.1192 -157.0045 310538.8249 12.7943 13.1731 PRESSURE: 47472000 -185.191 300.127 -431.441 300.127 468.349 -51.4466 -431.441 -51.4466 -313.023 GPRESSURE: 47472000 -156.845 321.487 -241.747 35.6671 258.327 -217.781 -362.72 80.9003 -128.121 PRESSAVG: 47472000 33.0922 -25.132 0.878214 -25.132 11.9904 20.9337 0.878214 20.9337 -1.98416 GPRESSAVG: 47472000 34.2416 -25.9472 0.746413 -23.9366 11.4504 22.2737 -0.518138 20.1645 -3.2605 TIMING: 47472000 CPU: 55258.6, 0.00840098/step Wall: 55258.6, 0.00840098/step, 5.89936 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47472000 1910.7045 10359.5197 6817.7071 78.9380 -67641.1092 -638.0719 0.0000 0.0000 21934.7320 -27177.5798 309.9708 -49112.3118 -27006.0981 312.3996 -9.9552 -8.8797 310378.3419 14.3661 14.1438 LDB: ============= START OF LOAD BALANCING ============== 55263.4 LDB: ============== END OF LOAD BALANCING =============== 55263.4 LDB: =============== DONE WITH MIGRATION ================ 55263.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55263.7 LDB: Largest compute 952 load 0.039561 is 13.3% of average load 0.297404 LDB: Average compute 0.010242 is 3.4% of average load 0.297404 LDB: TIME 55263.7 LOAD: AVG 0.297404 MAX 0.318089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55263.7 LOAD: AVG 0.297404 MAX 0.318089 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55263.7 LOAD: AVG 0.297404 MAX 0.312923 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55263.7 LDB: =============== DONE WITH MIGRATION ================ 55263.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47472500 43.6502 -162.331 -153.067 -162.331 -71.284 318.605 -153.067 318.605 -644.198 GPRESSURE: 47472500 -167.777 -83.8907 -177.189 -29.8647 -33.6933 418.729 -335.195 217.474 -416.868 PRESSAVG: 47472500 29.3358 -34.7684 -6.57329 -34.7684 -11.017 61.6339 -6.57329 61.6339 1.97998 GPRESSAVG: 47472500 26.273 -35.0811 -6.56298 -33.5963 -8.91803 63.3082 -6.80109 61.078 0.837955 TIMING: 47472500 CPU: 55262.8, 0.00837448/step Wall: 55262.8, 0.00837448/step, 5.87958 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47472500 1878.0645 10471.8705 6768.9278 93.0685 -67688.8284 -764.8834 0.0000 0.0000 21837.9019 -27403.8785 308.6024 -49241.7804 -27236.8638 309.7686 -223.9441 -206.1128 311839.1173 6.7663 6.0643 PRESSURE: 47473000 -308.87 -46.157 482.322 -46.157 -877.019 -459.836 482.322 -459.836 -355.248 GPRESSURE: 47473000 -242.597 70.9087 519.687 54.69 -911.489 -430.32 438.1 -637.194 -292.306 PRESSAVG: 47473000 60.2076 -33.5794 31.2065 -33.5794 -81.4295 77.2491 31.2065 77.2491 10.2289 GPRESSAVG: 47473000 61.8386 -34.9292 29.8772 -34.4307 -85.1157 76.2628 32.0665 77.2124 11.9887 TIMING: 47473000 CPU: 55267, 0.00838135/step Wall: 55267, 0.00838135/step, 5.88324 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47473000 1924.3683 10421.6704 6819.8409 82.1045 -67798.4012 -634.7463 0.0000 0.0000 21835.6957 -27349.4677 308.5712 -49185.1634 -27168.3928 309.6912 -513.7123 -482.1305 310831.9156 -3.6643 -3.7628 PRESSURE: 47473500 -462.194 208.644 17.7085 208.644 96.4243 212.168 17.7085 212.168 -234.893 GPRESSURE: 47473500 -307.055 92.5285 1.70808 187.612 -33.6096 207.825 216.42 118.577 -123.382 PRESSAVG: 47473500 9.89346 -53.0209 -24.4253 -53.0209 -2.06078 -11.9415 -24.4253 -11.9415 12.6957 GPRESSAVG: 47473500 11.495 -53.1236 -23.223 -52.6623 -0.0581174 -11.811 -23.5855 -11.5759 12.2832 TIMING: 47473500 CPU: 55271.2, 0.00839207/step Wall: 55271.2, 0.00839207/step, 5.8896 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47473500 1852.9753 10396.7509 6827.8925 77.8790 -67877.4654 -577.7465 0.0000 0.0000 21862.5125 -27437.2017 308.9502 -49299.7142 -27270.3402 309.6069 -200.2209 -154.6823 310552.5133 6.8428 7.9067 LDB: ============= START OF LOAD BALANCING ============== 55276.8 LDB: ============== END OF LOAD BALANCING =============== 55276.8 LDB: =============== DONE WITH MIGRATION ================ 55276.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55277.1 LDB: Largest compute 952 load 0.040071 is 13.5% of average load 0.297722 LDB: Average compute 0.010224 is 3.4% of average load 0.297722 LDB: TIME 55277.1 LOAD: AVG 0.297722 MAX 0.332441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55277.1 LOAD: AVG 0.297722 MAX 0.332441 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55277.1 LOAD: AVG 0.297722 MAX 0.313881 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55277.1 LDB: =============== DONE WITH MIGRATION ================ 55277.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47474000 -323.706 -34.3344 507.299 -34.3344 -939.291 -48.978 507.299 -48.978 -477.675 GPRESSURE: 47474000 -283.344 0.94785 361.084 -197.519 -852.623 -103.359 387.102 230.836 -530.774 PRESSAVG: 47474000 -4.18969 -7.83741 71.6675 -7.83741 47.1477 -14.0297 71.6675 -14.0297 -15.5527 GPRESSAVG: 47474000 -4.98341 -5.96952 72.6469 -7.65816 46.7125 -13.8118 72.6886 -13.443 -17.3359 TIMING: 47474000 CPU: 55275.4, 0.0084468/step Wall: 55275.4, 0.0084468/step, 5.92684 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47474000 1875.2571 10263.1211 6823.5483 78.4673 -67648.4727 -648.0121 0.0000 0.0000 22040.2738 -27215.8173 311.4622 -49256.0911 -27044.5072 310.2193 -580.2240 -555.5803 312311.5608 9.1351 8.1311 PRESSURE: 47474500 387.518 17.1383 373.222 17.1383 131.384 217.01 373.222 217.01 -909.361 GPRESSURE: 47474500 395.612 76.563 269.562 146.859 43.088 162.579 262.028 176.054 -725.283 PRESSAVG: 47474500 23.2989 -1.99395 -23.3606 -1.99395 -47.0026 34.7869 -23.3606 34.7869 1.07285 GPRESSAVG: 47474500 24.1396 -3.90464 -22.24 -3.4751 -45.0128 33.577 -25.7793 35.5831 0.808669 TIMING: 47474500 CPU: 55279.6, 0.0083305/step Wall: 55279.6, 0.0083305/step, 5.84407 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47474500 1865.6992 10384.2447 6802.7737 85.3505 -67819.6584 -596.5902 0.0000 0.0000 21942.9006 -27335.2800 310.0862 -49278.1806 -27170.3654 310.2330 -130.1528 -95.5275 309828.7570 -7.5436 -6.6882 WRITING COORDINATES TO DCD FILE AT STEP 47475000 WRITING COORDINATES TO RESTART FILE AT STEP 47475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47475000 725.094 -335.019 151.493 -335.019 423.698 166.776 151.493 166.776 130.1 GPRESSURE: 47475000 595.273 -245.907 121.325 -184.629 514.348 215.286 12.6219 347.784 170.552 PRESSAVG: 47475000 40.5148 -3.87455 12.5033 -3.87455 -9.27169 23.1002 12.5033 23.1002 15.0298 GPRESSAVG: 47475000 39.3041 -3.76746 11.0372 -4.03653 -10.4082 23.7877 12.0528 23.6596 14.6971 TIMING: 47475000 CPU: 55283.8, 0.00853134/step Wall: 55283.8, 0.00853134/step, 5.98379 hours remaining, 3852.328125 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: 47475000 1839.8641 10386.5810 6827.6793 80.6131 -68077.8835 -407.7118 0.0000 0.0000 22020.4061 -27330.4518 311.1815 -49350.8579 -27161.0991 310.1684 426.2973 426.7245 310074.4089 15.4243 14.5310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47475000 PRESSURE: 47475500 -552.56 36.2576 -234.775 36.2576 -299.998 -324.136 -234.775 -324.136 -126.329 GPRESSURE: 47475500 -521.852 28.7659 -175.659 -155.189 -285.407 -363.221 -298.836 -199.266 -121.766 PRESSAVG: 47475500 38.3852 34.7009 -41.6743 34.7009 -23.9497 56.0282 -41.6743 56.0282 3.18273 GPRESSAVG: 47475500 37.4295 32.5126 -40.9612 36.3056 -24.4487 57.8281 -40.2266 56.4528 3.31182 TIMING: 47475500 CPU: 55288.1, 0.00841144/step Wall: 55288.1, 0.00841144/step, 5.89852 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47475500 1869.5857 10323.3296 6809.0547 90.0581 -67689.8539 -740.1451 0.0000 0.0000 21997.7813 -27340.1894 310.8618 -49337.9707 -27157.8338 309.8064 -326.2958 -309.6750 310258.3552 5.8727 5.4309 LDB: ============= START OF LOAD BALANCING ============== 55290.3 LDB: ============== END OF LOAD BALANCING =============== 55290.3 LDB: =============== DONE WITH MIGRATION ================ 55290.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55290.6 LDB: Largest compute 952 load 0.039236 is 13.2% of average load 0.297272 LDB: Average compute 0.010246 is 3.4% of average load 0.297272 LDB: TIME 55290.6 LOAD: AVG 0.297272 MAX 0.319311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55290.6 LOAD: AVG 0.297272 MAX 0.319311 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55290.6 LOAD: AVG 0.297272 MAX 0.312474 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55290.6 LDB: =============== DONE WITH MIGRATION ================ 55290.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47476000 36.5874 50.1587 -109.153 50.1587 -63.4212 272.525 -109.153 272.525 -377.553 GPRESSURE: 47476000 142.231 140.59 -84.3181 276.212 -43.7573 266.706 -237.579 198.154 -468.375 PRESSAVG: 47476000 7.54631 4.02632 13.3165 4.02632 -60.006 0.070299 13.3165 0.070299 -16.8252 GPRESSAVG: 47476000 7.12934 4.95651 16.0921 2.74077 -59.4572 1.16307 15.0106 0.566457 -15.6361 TIMING: 47476000 CPU: 55292.3, 0.00840783/step Wall: 55292.3, 0.00840783/step, 5.89482 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47476000 1878.7774 10280.2454 6799.4085 98.1469 -67438.2632 -822.0610 0.0000 0.0000 22041.1138 -27162.6323 311.4741 -49203.7461 -26985.4152 310.5298 -134.7955 -123.3003 311071.9643 -23.0949 -22.6547 PRESSURE: 47476500 142.42 -66.7529 -427.187 -66.7529 -161.641 239.777 -427.187 239.777 -100.718 GPRESSURE: 47476500 93.3484 -29.6792 -382.501 78.4614 10.3549 128.263 -322.483 75.4176 -131.352 PRESSAVG: 47476500 -2.14548 -19.9617 -61.51 -19.9617 -73.7201 59.9637 -61.51 59.9637 10.0609 GPRESSAVG: 47476500 -2.05895 -19.287 -63.0306 -21.04 -73.8163 60.1625 -59.204 62.8599 8.25261 TIMING: 47476500 CPU: 55296.4, 0.00835605/step Wall: 55296.4, 0.00835605/step, 5.85736 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47476500 1840.2049 10336.5540 6796.9593 86.0558 -67786.9301 -477.4099 0.0000 0.0000 22126.0420 -27078.5240 312.6743 -49204.5660 -26915.1269 310.4071 -39.9796 -9.2164 311799.4454 -21.9349 -22.5409 PRESSURE: 47477000 -310.359 307.628 33.5267 307.628 17.1443 191.989 33.5267 191.989 346.783 GPRESSURE: 47477000 -407.227 258.159 38.5633 397.895 6.25018 100.993 312.134 31.9454 407.377 PRESSAVG: 47477000 30.8739 0.347569 -61.2826 0.347569 11.3622 60.5372 -61.2826 60.5372 -0.764202 GPRESSAVG: 47477000 30.6538 2.52394 -63.0671 1.065 9.00658 60.3209 -61.5878 59.4257 -1.19718 TIMING: 47477000 CPU: 55300.6, 0.00840749/step Wall: 55300.6, 0.00840749/step, 5.89225 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47477000 1839.5098 10407.3886 6786.5353 73.4611 -67692.9179 -572.8477 0.0000 0.0000 21994.9770 -27163.8937 310.8221 -49158.8707 -26997.1648 310.4313 17.8561 2.1333 311809.5416 13.8240 12.8211 LDB: ============= START OF LOAD BALANCING ============== 55303.7 LDB: ============== END OF LOAD BALANCING =============== 55303.7 LDB: =============== DONE WITH MIGRATION ================ 55303.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55304.1 LDB: Largest compute 952 load 0.040660 is 13.6% of average load 0.298085 LDB: Average compute 0.010221 is 3.4% of average load 0.298085 LDB: TIME 55304.1 LOAD: AVG 0.298085 MAX 0.322454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55304.1 LOAD: AVG 0.298085 MAX 0.322454 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55304.1 LOAD: AVG 0.298085 MAX 0.31425 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55304.1 LDB: =============== DONE WITH MIGRATION ================ 55304.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47477500 762.592 -48.551 -14.2355 -48.551 -601.884 -293.371 -14.2355 -293.371 -89.126 GPRESSURE: 47477500 627.329 88.2886 82.4208 -117.869 -391.831 -91.2648 -165.752 -402.758 -34.9268 PRESSAVG: 47477500 -14.0112 -43.8301 15.4235 -43.8301 -17.2253 28.1133 15.4235 28.1133 -13.8505 GPRESSAVG: 47477500 -15.2339 -43.9634 15.5519 -44.7798 -18.6456 27.558 13.7435 31.3349 -14.2081 TIMING: 47477500 CPU: 55304.9, 0.00845366/step Wall: 55304.9, 0.00845366/step, 5.92344 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47477500 1838.0943 10397.2268 6828.5145 79.5367 -67617.1327 -530.5132 0.0000 0.0000 21926.8164 -27077.4573 309.8589 -49004.2737 -26903.0014 310.8061 23.8606 66.8570 311208.2645 -15.0290 -16.0292 PRESSURE: 47478000 254.225 -133.3 -184.733 -133.3 55.6684 -355.891 -184.733 -355.891 481.558 GPRESSURE: 47478000 271.639 -17.2514 -358.084 30.2288 256.335 -394.923 -119.03 -166.679 317.073 PRESSAVG: 47478000 20.4123 -4.92317 -13.8364 -4.92317 -12.4033 -1.81858 -13.8364 -1.81858 22.386 GPRESSAVG: 47478000 20.3859 -6.67884 -14.8677 -4.58954 -11.9984 -2.10523 -13.7265 -1.40946 19.4597 TIMING: 47478000 CPU: 55309.1, 0.00840188/step Wall: 55309.1, 0.00840188/step, 5.88599 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47478000 1812.3515 10310.7265 6840.9384 87.4526 -68002.7092 -391.2845 0.0000 0.0000 22019.7562 -27322.7687 311.1723 -49342.5249 -27146.3956 310.7532 263.8172 281.6825 310843.5977 10.1317 9.2824 PRESSURE: 47478500 196.406 134.379 80.7601 134.379 -78.2339 -108.721 80.7601 -108.721 -352.515 GPRESSURE: 47478500 28.4634 -42.0444 148.507 260.822 9.33309 -137.286 -51.3917 -75.9671 -185.662 PRESSAVG: 47478500 -4.69195 3.14791 41.7412 3.14791 35.9517 -22.2973 41.7412 -22.2973 -1.36057 GPRESSAVG: 47478500 -4.51584 3.11023 41.7547 3.12439 36.059 -23.5691 41.086 -23.2913 -2.52643 TIMING: 47478500 CPU: 55313.3, 0.00838619/step Wall: 55313.3, 0.00838619/step, 5.87383 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47478500 1816.8565 10485.7030 6849.1928 90.7771 -67684.0406 -798.1119 0.0000 0.0000 22089.9549 -27149.6681 312.1643 -49239.6230 -26980.4865 310.1287 -78.1141 -49.2884 311860.0328 9.9664 9.6722 LDB: ============= START OF LOAD BALANCING ============== 55317.2 LDB: ============== END OF LOAD BALANCING =============== 55317.2 LDB: =============== DONE WITH MIGRATION ================ 55317.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55317.5 LDB: Largest compute 952 load 0.042960 is 14.4% of average load 0.297367 LDB: Average compute 0.010244 is 3.4% of average load 0.297367 LDB: TIME 55317.5 LOAD: AVG 0.297367 MAX 0.32019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55317.5 LOAD: AVG 0.297367 MAX 0.32019 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55317.5 LOAD: AVG 0.297367 MAX 0.313241 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55317.5 LDB: =============== DONE WITH MIGRATION ================ 55317.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47479000 180.283 -75.5182 -214.566 -75.5182 -178.594 140.809 -214.566 140.809 -333.963 GPRESSURE: 47479000 253.136 14.3461 -89.4265 -75.329 -322.24 166.547 -305.114 48.8782 -242.854 PRESSAVG: 47479000 -47.2557 -32.1352 -21.7141 -32.1352 50.5363 25.7786 -21.7141 25.7786 -1.54861 GPRESSAVG: 47479000 -47.7074 -31.2045 -22.0277 -29.7109 50.6756 26.9187 -22.3226 26.2035 -1.7902 TIMING: 47479000 CPU: 55317.5, 0.00839505/step Wall: 55317.5, 0.00839505/step, 5.87887 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47479000 1839.2023 10423.7300 6798.7251 71.2925 -67832.6929 -676.0779 0.0000 0.0000 21876.4543 -27499.3666 309.1472 -49375.8209 -27326.2339 310.2357 -110.7583 -103.9861 310604.3438 0.5773 0.3927 PRESSURE: 47479500 -626.465 71.114 59.5009 71.114 -150.47 -151.098 59.5009 -151.098 0.798836 GPRESSURE: 47479500 -301.364 90.0554 87.9402 78.8991 -263.43 -317.655 161.079 -28.7889 -202.957 PRESSAVG: 47479500 -32.5177 8.63582 8.27607 8.63582 55.6301 24.098 8.27607 24.098 18.1086 GPRESSAVG: 47479500 -31.4865 9.3649 9.19776 7.42992 52.4909 24.7026 10.0569 24.7255 19.9585 TIMING: 47479500 CPU: 55321.7, 0.00842858/step Wall: 55321.7, 0.00842858/step, 5.90117 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47479500 1929.4021 10347.5907 6883.6667 84.3425 -67690.8751 -679.5923 0.0000 0.0000 21865.7622 -27259.7032 308.9961 -49125.4654 -27088.8654 310.8274 -258.7121 -255.9171 311331.7901 13.7403 13.6543 PRESSURE: 47480000 -368.354 292.487 -127.96 292.487 69.9855 -27.534 -127.96 -27.534 -113.721 GPRESSURE: 47480000 -267.785 123.714 -61.2961 210.68 59.6411 27.3474 -283.82 -44.5432 -151.168 PRESSAVG: 47480000 9.26127 12.8602 -52.8316 12.8602 20.2841 39.4211 -52.8316 39.4211 -5.13696 GPRESSAVG: 47480000 9.18452 13.0882 -53.1042 12.7031 19.3689 38.012 -52.9997 39.0175 -4.16052 TIMING: 47480000 CPU: 55325.9, 0.00839146/step Wall: 55325.9, 0.00839146/step, 5.87402 hours remaining, 3852.328125 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: 47480000 1855.8870 10267.0566 6812.1409 76.3838 -67773.8925 -603.2297 0.0000 0.0000 21834.8042 -27530.8497 308.5586 -49365.6539 -27355.1172 310.2535 -137.3632 -119.7707 311654.6636 8.1361 8.1310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47480000 WRITING COORDINATES TO DCD FILE AT STEP 47480000 WRITING COORDINATES TO RESTART FILE AT STEP 47480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 55330.6 LDB: ============== END OF LOAD BALANCING =============== 55330.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55330.6 LDB: ============= START OF LOAD BALANCING ============== 55331 LDB: Largest compute 952 load 0.041059 is 13.9% of average load 0.295941 LDB: Average compute 0.010153 is 3.4% of average load 0.295941 LDB: TIME 55331 LOAD: AVG 0.295941 MAX 0.321538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55331 LOAD: AVG 0.295941 MAX 0.321538 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55331 LOAD: AVG 0.295941 MAX 0.311959 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55331 LDB: =============== DONE WITH MIGRATION ================ 55331 Info: useSync: 1 useProxySync: 0 PRESSURE: 47480500 418.935 -293.572 -425.02 -293.572 -244.288 -142.505 -425.02 -142.505 399.563 GPRESSURE: 47480500 447.18 -3.54779 -279.063 -242.425 -141.882 -110.298 -224.566 3.64416 361.25 PRESSAVG: 47480500 43.7372 -78.6903 -68.3784 -78.6903 29.0062 60.0201 -68.3784 60.0201 5.23993 GPRESSAVG: 47480500 43.042 -79.5997 -69.0955 -75.7295 29.4586 61.9971 -68.6368 58.999 4.0695 TIMING: 47480500 CPU: 55330.1, 0.00845872/step Wall: 55330.1, 0.00845872/step, 5.91993 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47480500 1878.1747 10366.3953 6804.5189 83.0462 -67948.2925 -398.4122 0.0000 0.0000 22146.8796 -27067.6901 312.9687 -49214.5697 -26897.8635 310.2265 191.4037 222.1826 311794.3452 25.9944 25.5234 PRESSURE: 47481000 267.031 193.697 -491.04 193.697 200.695 623.564 -491.04 623.564 -130.076 GPRESSURE: 47481000 356.738 133.755 -262.517 82.3798 73.4774 617.58 -583.303 530.704 5.06393 PRESSAVG: 47481000 -30.6646 54.8059 -37.3971 54.8059 -17.6735 6.1835 -37.3971 6.1835 -2.89102 GPRESSAVG: 47481000 -30.3461 53.4836 -36.9658 55.3597 -19.5513 7.80854 -38.2734 6.06764 -4.17975 TIMING: 47481000 CPU: 55334.3, 0.0083982/step Wall: 55334.3, 0.0083982/step, 5.87641 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47481000 1831.4474 10417.8008 6836.5210 91.2609 -67642.2673 -678.7218 0.0000 0.0000 22098.0959 -27045.8632 312.2794 -49143.9590 -26870.6966 310.6724 112.5502 145.0932 311736.3446 -17.0764 -18.0257 PRESSURE: 47481500 -735.091 369.072 -3.93354 369.072 -102.091 128.832 -3.93354 128.832 -184.795 GPRESSURE: 47481500 -752.266 295.629 -135.644 121.11 -7.21833 59.015 -35.3628 88.231 -256.747 PRESSAVG: 47481500 -16.7947 -82.3638 24.8684 -82.3638 37.0577 -7.71814 24.8684 -7.71814 2.21474 GPRESSAVG: 47481500 -17.5036 -82.9834 23.5654 -82.8526 37.69 -11.2575 23.8936 -7.14536 3.5431 TIMING: 47481500 CPU: 55338.5, 0.00841669/step Wall: 55338.5, 0.00841669/step, 5.88818 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47481500 1877.5824 10388.3135 6796.9983 88.2452 -67898.3920 -535.2181 0.0000 0.0000 21929.5495 -27352.9213 309.8975 -49282.4708 -27193.5514 309.7546 -340.6591 -338.7438 311370.7753 7.4926 7.9099 LDB: ============= START OF LOAD BALANCING ============== 55344.1 LDB: ============== END OF LOAD BALANCING =============== 55344.1 LDB: =============== DONE WITH MIGRATION ================ 55344.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55344.4 LDB: Largest compute 952 load 0.042472 is 14.3% of average load 0.296987 LDB: Average compute 0.010188 is 3.4% of average load 0.296987 LDB: TIME 55344.4 LOAD: AVG 0.296987 MAX 0.322197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55344.4 LOAD: AVG 0.296987 MAX 0.322197 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55344.4 LOAD: AVG 0.296987 MAX 0.313068 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55344.4 LDB: =============== DONE WITH MIGRATION ================ 55344.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47482000 -352.514 50.1756 -196.295 50.1756 153.975 -115.887 -196.295 -115.887 109.276 GPRESSURE: 47482000 -365.207 264.409 -33.2902 -38.558 74.6165 -80.9033 -163.873 18.9978 200.861 PRESSAVG: 47482000 -19.1052 21.4041 -1.55186 21.4041 17.986 -1.09898 -1.55186 -1.09898 -34.8251 GPRESSAVG: 47482000 -19.5351 21.1124 -1.37334 20.2964 20.3946 0.734337 -0.465346 -1.59501 -35.277 TIMING: 47482000 CPU: 55342.7, 0.00840453/step Wall: 55342.7, 0.00840453/step, 5.8785 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47482000 1881.9087 10392.9773 6834.4814 74.8536 -67809.1275 -560.8279 0.0000 0.0000 21734.7361 -27450.9983 307.1445 -49185.7344 -27280.4974 309.7573 -29.7546 -29.9099 311808.6905 -11.9814 -11.4725 PRESSURE: 47482500 -215.241 25.6653 -61.8991 25.6653 235.765 -42.5779 -61.8991 -42.5779 223.284 GPRESSURE: 47482500 -200.966 55.6071 -37.3394 -101.761 319.19 -152.605 -95.5929 -44.583 141.657 PRESSAVG: 47482500 -59.411 4.27317 -44.7653 4.27317 4.82799 2.93809 -44.7653 2.93809 -3.2707 GPRESSAVG: 47482500 -60.7126 5.92 -46.1187 1.51483 5.06066 2.3288 -45.3342 4.34832 -3.75125 TIMING: 47482500 CPU: 55346.9, 0.00842058/step Wall: 55346.9, 0.00842058/step, 5.88856 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47482500 1838.4973 10404.5538 6824.1445 73.3858 -67805.4698 -633.7135 0.0000 0.0000 22012.7272 -27285.8748 311.0730 -49298.6021 -27116.4298 309.7056 81.2691 86.6271 311271.6361 -19.2846 -19.8011 PRESSURE: 47483000 250.966 308.193 291.773 308.193 929.311 -112.976 291.773 -112.976 860.459 GPRESSURE: 47483000 546.156 289.747 264.774 151.303 876.044 -74.3704 256.78 -3.47445 706.726 PRESSAVG: 47483000 -65.0604 3.08103 -57.0014 3.08103 45.4773 24.0934 -57.0014 24.0934 1.12224 GPRESSAVG: 47483000 -64.3871 2.58779 -56.7686 4.38088 44.0533 23.3267 -55.7429 21.3086 1.90747 TIMING: 47483000 CPU: 55351.1, 0.00843278/step Wall: 55351.1, 0.00843278/step, 5.89592 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47483000 1894.6833 10421.7264 6800.0393 74.6303 -68122.0482 -371.6303 0.0000 0.0000 22069.4119 -27233.1872 311.8740 -49302.5991 -27065.5621 310.3594 680.2454 709.6420 309710.4220 -6.1536 -6.1421 PRESSURE: 47483500 -325.445 -359.485 103.965 -359.485 -326.586 -34.5229 103.965 -34.5229 -242.276 GPRESSURE: 47483500 -318.69 -334.453 122.204 -290.423 -359.194 57.2409 135.621 104.613 -244.632 PRESSAVG: 47483500 -95.3971 -5.36309 -25.4998 -5.36309 80.901 99.0161 -25.4998 99.0161 29.5634 GPRESSAVG: 47483500 -95.8191 -5.69349 -26.2546 -2.42986 80.4159 96.4688 -26.2907 101.118 30.3218 TIMING: 47483500 CPU: 55355.3, 0.00841224/step Wall: 55355.3, 0.00841224/step, 5.88039 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47483500 1879.5230 10302.5833 6837.8994 83.1006 -67682.1935 -677.0040 0.0000 0.0000 21823.2371 -27432.8542 308.3952 -49256.0912 -27267.9215 310.6980 -298.1021 -307.5053 311462.7779 5.0224 4.9729 LDB: ============= START OF LOAD BALANCING ============== 55357.6 LDB: ============== END OF LOAD BALANCING =============== 55357.6 LDB: =============== DONE WITH MIGRATION ================ 55357.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55357.9 LDB: Largest compute 952 load 0.042022 is 14.1% of average load 0.297094 LDB: Average compute 0.010233 is 3.4% of average load 0.297094 LDB: TIME 55357.9 LOAD: AVG 0.297094 MAX 0.327798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55357.9 LOAD: AVG 0.297094 MAX 0.327798 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55357.9 LOAD: AVG 0.297094 MAX 0.313276 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55357.9 LDB: =============== DONE WITH MIGRATION ================ 55357.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47484000 229.99 374.534 553.209 374.534 444.148 282.735 553.209 282.735 747.998 GPRESSURE: 47484000 180.418 311.109 536.409 165.703 551.445 68.5979 186.392 389.834 736.967 PRESSAVG: 47484000 -42.8756 22.4785 72.262 22.4785 65.3763 40.2095 72.262 40.2095 -26.464 GPRESSAVG: 47484000 -41.702 22.5057 72.4749 21.2206 64.9128 42.5676 72.6116 41.7954 -26.1855 TIMING: 47484000 CPU: 55359.6, 0.00846452/step Wall: 55359.6, 0.00846453/step, 5.91576 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47484000 1809.6263 10538.7399 6845.1951 77.6638 -67801.1743 -556.3399 0.0000 0.0000 21651.7570 -27434.5320 305.9719 -49086.2890 -27278.8449 308.7770 474.0452 489.6101 310044.9201 -1.3211 -0.9916 PRESSURE: 47484500 527.681 121.903 -242.021 121.903 -330.313 238.503 -242.021 238.503 -228.939 GPRESSURE: 47484500 385.799 174.451 -263.803 163.938 -220.205 149.813 -66.2754 238.046 -104.636 PRESSAVG: 47484500 -73.4398 28.1285 42.8214 28.1285 92.3196 96.0836 42.8214 96.0836 -18.2898 GPRESSAVG: 47484500 -75.195 25.7587 41.9899 28.9972 91.6586 95.3434 43.5408 96.3487 -17.5688 TIMING: 47484500 CPU: 55363.8, 0.00845543/step Wall: 55363.8, 0.00845543/step, 5.90823 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47484500 1857.1332 10360.1698 6868.5132 80.9344 -67840.0669 -635.8753 0.0000 0.0000 21914.0112 -27395.1804 309.6780 -49309.1916 -27221.9264 309.9598 -10.5239 20.3192 310680.8360 0.1966 -0.3684 WRITING COORDINATES TO DCD FILE AT STEP 47485000 WRITING COORDINATES TO RESTART FILE AT STEP 47485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47485000 112.738 243.166 -94.3908 243.166 -362.218 415.773 -94.3908 415.773 825.01 GPRESSURE: 47485000 265.15 316.538 -102.688 221.668 -308.764 455.685 -297.211 41.6611 642.055 PRESSAVG: 47485000 8.66004 19.2387 -6.92433 19.2387 37.4953 93.4512 -6.92433 93.4512 -20.9368 GPRESSAVG: 47485000 9.32064 19.5388 -6.25764 21.2124 37.4977 95.3352 -9.34801 91.6932 -22.569 TIMING: 47485000 CPU: 55368, 0.00846342/step Wall: 55368, 0.00846342/step, 5.91264 hours remaining, 3852.328125 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: 47485000 1865.8753 10324.9360 6797.0073 85.5914 -67681.2111 -618.7177 0.0000 0.0000 22107.9038 -27118.6150 312.4180 -49226.5188 -26947.6715 310.4427 191.8434 199.4801 310388.0917 8.4062 8.0831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47485000 LDB: ============= START OF LOAD BALANCING ============== 55371.1 LDB: ============== END OF LOAD BALANCING =============== 55371.1 LDB: =============== DONE WITH MIGRATION ================ 55371.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55371.4 LDB: Largest compute 952 load 0.041211 is 13.8% of average load 0.297937 LDB: Average compute 0.010218 is 3.4% of average load 0.297937 LDB: TIME 55371.4 LOAD: AVG 0.297937 MAX 0.323216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55371.4 LOAD: AVG 0.297937 MAX 0.323216 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55371.4 LOAD: AVG 0.297937 MAX 0.314217 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55371.5 LDB: =============== DONE WITH MIGRATION ================ 55371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47485500 -725.43 18.6408 -47.9192 18.6408 -99.9181 -103.997 -47.9192 -103.997 708.068 GPRESSURE: 47485500 -700.556 66.2465 34.0237 75.2019 9.73588 -153.761 -214.885 -145.491 638.126 PRESSAVG: 47485500 12.4488 -22.3368 -35.0681 -22.3368 -45.7007 28.5189 -35.0681 28.5189 21.4014 GPRESSAVG: 47485500 10.806 -21.5864 -35.8741 -23.7411 -48.1618 29.4303 -35.6437 28.4666 22.4775 TIMING: 47485500 CPU: 55372.2, 0.00841627/step Wall: 55372.2, 0.00841627/step, 5.87853 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47485500 1872.7740 10264.6287 6804.5107 82.3332 -67749.2222 -640.7642 0.0000 0.0000 21969.2635 -27396.4763 310.4588 -49365.7398 -27229.5739 310.3696 -39.0934 -17.5647 310384.3972 -3.9502 -4.9595 PRESSURE: 47486000 -477.974 161.624 -122.374 161.624 -1082.91 158.122 -122.374 158.122 -431.484 GPRESSURE: 47486000 -551.482 219.513 -115.062 250.018 -1012.82 138.366 -35.9596 156.792 -320.545 PRESSAVG: 47486000 -83.0032 -37.1289 -26.8602 -37.1289 4.69911 31.2319 -26.8602 31.2319 6.98369 GPRESSAVG: 47486000 -81.2276 -35.7886 -26.7911 -39.6328 6.55012 30.8893 -26.6651 30.7709 5.26153 TIMING: 47486000 CPU: 55376.5, 0.0084197/step Wall: 55376.5, 0.0084197/step, 5.87976 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47486000 1888.7073 10187.6211 6821.6635 95.2115 -67720.8537 -765.2794 0.0000 0.0000 21806.9280 -27686.0017 308.1647 -49492.9297 -27513.5571 309.0398 -664.1224 -628.2826 310902.1369 -23.7735 -23.1386 PRESSURE: 47486500 -349.933 150.297 116.998 150.297 -725.699 -154.611 116.998 -154.611 -383.456 GPRESSURE: 47486500 -220.721 -60.731 99.5589 92.9701 -638.937 -157.322 244.935 139.867 -471.778 PRESSAVG: 47486500 -51.3289 -33.1366 38.981 -33.1366 38.9284 34.4613 38.981 34.4613 -10.6801 GPRESSAVG: 47486500 -51.5574 -32.379 38.1769 -31.5952 39.1553 33.9581 36.8233 36.6106 -11.0627 TIMING: 47486500 CPU: 55380.6, 0.00838616/step Wall: 55380.6, 0.00838616/step, 5.85517 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47486500 1857.6335 10321.9643 6818.1560 84.3961 -67887.6563 -654.6802 0.0000 0.0000 21969.8616 -27490.3250 310.4672 -49460.1866 -27311.3229 308.6407 -486.3630 -443.8120 311485.9708 -7.6935 -7.8216 LDB: ============= START OF LOAD BALANCING ============== 55384.6 LDB: ============== END OF LOAD BALANCING =============== 55384.6 LDB: =============== DONE WITH MIGRATION ================ 55384.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55384.9 LDB: Largest compute 952 load 0.040301 is 13.5% of average load 0.297804 LDB: Average compute 0.010235 is 3.4% of average load 0.297804 LDB: TIME 55384.9 LOAD: AVG 0.297804 MAX 0.316162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55384.9 LOAD: AVG 0.297804 MAX 0.316162 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55384.9 LOAD: AVG 0.297804 MAX 0.314131 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55384.9 LDB: =============== DONE WITH MIGRATION ================ 55384.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47487000 -204.366 -52.0591 50.9291 -52.0591 178.15 117.139 50.9291 117.139 -202.935 GPRESSURE: 47487000 -187.435 -77.4151 -77.1222 -47.3959 149.729 241.156 153.6 38.8759 -45.3895 PRESSAVG: 47487000 -51.043 26.599 0.819931 26.599 46.4405 2.20472 0.819931 2.20472 6.19324 GPRESSAVG: 47487000 -53.0256 24.8896 -0.859496 26.2264 45.4662 3.15581 0.946237 1.72107 5.10457 TIMING: 47487000 CPU: 55384.9, 0.00843126/step Wall: 55384.9, 0.00843126/step, 5.88549 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47487000 1852.0715 10245.2566 6826.3942 88.3712 -67696.0949 -725.5445 0.0000 0.0000 21960.2738 -27449.2721 310.3317 -49409.5459 -27273.9437 310.2816 -76.3840 -27.6986 309578.6437 0.5302 -0.8183 PRESSURE: 47487500 302.53 205.15 -50.3471 205.15 -428.689 -74.0529 -50.3471 -74.0529 456.868 GPRESSURE: 47487500 403.067 200.912 -147.131 244.77 -339.656 -114.317 -16.1331 -59.0704 334.903 PRESSAVG: 47487500 -28.2161 -12.7188 -1.06873 -12.7188 112.539 41.4237 -1.06873 41.4237 -3.70529 GPRESSAVG: 47487500 -28.8309 -12.1468 -1.02267 -12.7792 113.353 39.863 0.188021 43.162 -3.57962 TIMING: 47487500 CPU: 55389.1, 0.00841154/step Wall: 55389.1, 0.00841154/step, 5.87055 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47487500 1903.1668 10387.9000 6787.5786 82.4561 -67789.7220 -589.8985 0.0000 0.0000 21921.0086 -27297.5103 309.7768 -49218.5189 -27125.6604 310.3448 110.2363 132.7713 310479.9931 26.8726 26.9807 PRESSURE: 47488000 108.846 241.123 142.939 241.123 233.914 -101.013 142.939 -101.013 694.287 GPRESSURE: 47488000 189.312 253.717 194.762 70.3601 274.705 65.5168 119.277 -269.941 692.077 PRESSAVG: 47488000 -56.0679 -44.456 39.4653 -44.456 32.6815 -6.06122 39.4653 -6.06122 34.8368 GPRESSAVG: 47488000 -56.8887 -43.419 40.071 -43.5337 32.5922 -5.17147 38.2617 -6.08322 34.7924 TIMING: 47488000 CPU: 55393.3, 0.00839309/step Wall: 55393.3, 0.00839309/step, 5.85651 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47488000 1870.2775 10333.5286 6837.6769 79.6070 -67989.9471 -372.1877 0.0000 0.0000 21889.5060 -27351.5388 309.3317 -49241.0448 -27182.2206 310.5588 345.6823 385.3647 310922.2475 3.8168 3.4986 LDB: ============= START OF LOAD BALANCING ============== 55398 LDB: ============== END OF LOAD BALANCING =============== 55398 LDB: =============== DONE WITH MIGRATION ================ 55398 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55398.3 LDB: Largest compute 132 load 0.040478 is 13.6% of average load 0.296709 LDB: Average compute 0.010216 is 3.4% of average load 0.296709 LDB: TIME 55398.4 LOAD: AVG 0.296709 MAX 0.320389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55398.4 LOAD: AVG 0.296709 MAX 0.320389 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55398.4 LOAD: AVG 0.296709 MAX 0.312505 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55398.4 LDB: =============== DONE WITH MIGRATION ================ 55398.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47488500 186.354 -139.686 -377.526 -139.686 253.202 107.396 -377.526 107.396 292.805 GPRESSURE: 47488500 158.616 -375.44 -455.787 -24.8981 374.679 122.867 -218.549 134.553 287.573 PRESSAVG: 47488500 -37.0277 -32.1351 42.2578 -32.1351 30.6666 43.2414 42.2578 43.2414 9.8009 GPRESSAVG: 47488500 -38.1864 -33.179 39.2762 -33.8487 30.7027 40.9265 44.3865 43.1045 8.48688 TIMING: 47488500 CPU: 55397.5, 0.00842614/step Wall: 55397.5, 0.00842614/step, 5.8784 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47488500 1848.8078 10257.2916 6798.2371 76.8808 -67822.0637 -629.8857 0.0000 0.0000 22022.6060 -27448.1261 311.2126 -49470.7321 -27272.8351 309.5799 244.1205 273.6228 310042.6823 1.1466 0.3344 PRESSURE: 47489000 90.5701 -227.908 -10.2513 -227.908 64.4027 82.3772 -10.2513 82.3772 391.782 GPRESSURE: 47489000 162.339 -289.2 -207.576 -300.885 69.1687 1.91565 34.3563 -41.3454 384.348 PRESSAVG: 47489000 -62.5849 -43.6701 -25.8216 -43.6701 52.5469 -21.7331 -25.8216 -21.7331 9.32257 GPRESSAVG: 47489000 -62.3817 -43.1552 -24.4483 -44.1146 51.7144 -21.1126 -26.7026 -21.5041 11.5466 TIMING: 47489000 CPU: 55401.7, 0.00838042/step Wall: 55401.7, 0.00838042/step, 5.84534 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47489000 1788.5680 10322.1267 6822.2686 87.5553 -67726.3721 -584.6043 0.0000 0.0000 21901.5495 -27388.9083 309.5019 -49290.4578 -27204.9881 310.0501 182.2517 205.2852 311076.7354 -0.2385 0.2931 PRESSURE: 47489500 132.044 -295.553 4.58622 -295.553 248.036 -14.204 4.58622 -14.204 161.172 GPRESSURE: 47489500 32.453 -412.166 197.488 -240.2 348.902 39.0551 155.146 -119.828 158.728 PRESSAVG: 47489500 52.4813 -67.5395 -47.0105 -67.5395 -13.3423 -1.69218 -47.0105 -1.69218 45.6949 GPRESSAVG: 47489500 52.4703 -68.5172 -45.5996 -67.2766 -11.5452 -2.80905 -47.8787 -2.17797 44.2207 TIMING: 47489500 CPU: 55405.9, 0.00842948/step Wall: 55405.9, 0.00842948/step, 5.87839 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47489500 1832.9307 10312.4747 6816.7150 85.7316 -67950.8821 -425.6537 0.0000 0.0000 21887.0989 -27441.5850 309.2976 -49328.6839 -27278.0786 309.3059 180.4174 180.0278 310217.7057 28.2780 28.3819 LDB: ============= START OF LOAD BALANCING ============== 55411.5 LDB: ============== END OF LOAD BALANCING =============== 55411.5 LDB: =============== DONE WITH MIGRATION ================ 55411.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55411.8 LDB: Largest compute 952 load 0.041699 is 14.0% of average load 0.298734 LDB: Average compute 0.010225 is 3.4% of average load 0.298734 LDB: TIME 55411.8 LOAD: AVG 0.298734 MAX 0.326872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55411.8 LOAD: AVG 0.298734 MAX 0.326872 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55411.8 LOAD: AVG 0.298734 MAX 0.314878 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55411.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55411.8 PRESSURE: 47490000 605.237 -30.1396 470.438 -30.1396 390.266 261.603 470.438 261.603 -272.709 GPRESSURE: 47490000 602.302 -155.5 683.06 -48.4997 307.019 119.608 264.615 122.967 -100.911 PRESSAVG: 47490000 16.1262 -52.0556 -28.0841 -52.0556 22.8218 33.193 -28.0841 33.193 20.213 GPRESSAVG: 47490000 17.0359 -51.3029 -27.3972 -51.4959 20.0825 32.242 -26.21 34.9081 20.9731 TIMING: 47490000 CPU: 55410.1, 0.0084842/step Wall: 55410.1, 0.00848421/step, 5.91538 hours remaining, 3852.328125 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: 47490000 1834.8392 10494.4040 6800.1098 78.0248 -67850.9263 -594.7123 0.0000 0.0000 22030.1408 -27208.1200 311.3190 -49238.2608 -27038.1204 310.1406 240.9310 269.4699 310874.6142 19.7203 19.3638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47490000 WRITING COORDINATES TO DCD FILE AT STEP 47490000 WRITING COORDINATES TO RESTART FILE AT STEP 47490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47490500 -310.082 -173.415 149.268 -173.415 164.38 53.1807 149.268 53.1807 466.738 GPRESSURE: 47490500 -237.154 -65.3261 90.5599 -155.067 80.1514 58.5498 -5.50672 169.212 547.943 PRESSAVG: 47490500 -0.337392 13.153 -7.62669 13.153 26.6191 74.285 -7.62669 74.285 -18.4735 GPRESSAVG: 47490500 -1.66353 10.2314 -6.81087 11.7313 26.0297 75.1622 -6.82416 76.3048 -18.6381 TIMING: 47490500 CPU: 55414.3, 0.00838097/step Wall: 55414.3, 0.00838097/step, 5.84223 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47490500 1874.7251 10378.8072 6850.8485 87.2481 -67799.0236 -530.1523 0.0000 0.0000 21890.1962 -27247.3508 309.3414 -49137.5470 -27084.0192 311.1059 107.0121 130.3136 310356.7173 2.6027 1.9093 PRESSURE: 47491000 -849.113 52.8617 124.334 52.8617 -611.779 87.2715 124.334 87.2715 127.675 GPRESSURE: 47491000 -794.042 168.155 207.144 -8.85739 -383.625 50.482 341.389 143.555 -54.8692 PRESSAVG: 47491000 7.7734 -12.3867 -35.8421 -12.3867 -6.08468 -0.57977 -35.8421 -0.57977 -29.519 GPRESSAVG: 47491000 7.86095 -13.9379 -36.4207 -10.7786 -5.04188 0.456225 -37.111 -0.252005 -29.6586 TIMING: 47491000 CPU: 55418.5, 0.00835967/step Wall: 55418.5, 0.00835967/step, 5.82623 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47491000 1913.7893 10482.7500 6815.2089 80.4795 -67859.1133 -516.6211 0.0000 0.0000 21873.2545 -27210.2523 309.1020 -49083.5068 -27041.9792 310.5903 -444.4054 -410.8454 310587.9611 -9.2768 -8.9465 PRESSURE: 47491500 -534.4 -49.171 4.94777 -49.171 -759.357 -176.811 4.94777 -176.811 -27.18 GPRESSURE: 47491500 -403.807 23.1492 -54.7065 22.6703 -608.456 -317.161 -142.563 -154.202 -244.633 PRESSAVG: 47491500 2.32716 -46.974 27.0091 -46.974 38.0348 36.5955 27.0091 36.5955 38.7527 GPRESSAVG: 47491500 2.14413 -44.8433 27.0212 -48.2624 37.1898 33.6332 30.3777 37.5981 38.7098 TIMING: 47491500 CPU: 55422.7, 0.00843944/step Wall: 55422.7, 0.00843944/step, 5.88065 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47491500 1843.2137 10386.5887 6782.9778 91.4881 -67498.3480 -854.9508 0.0000 0.0000 22030.8101 -27218.2204 311.3285 -49249.0305 -27039.9043 310.7718 -440.3122 -418.9655 310931.3686 26.3715 26.0146 LDB: ============= START OF LOAD BALANCING ============== 55424.9 LDB: ============== END OF LOAD BALANCING =============== 55424.9 LDB: =============== DONE WITH MIGRATION ================ 55424.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55425.3 LDB: Largest compute 952 load 0.041759 is 14.0% of average load 0.298487 LDB: Average compute 0.010270 is 3.4% of average load 0.298487 LDB: TIME 55425.3 LOAD: AVG 0.298487 MAX 0.322803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55425.3 LOAD: AVG 0.298487 MAX 0.322803 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55425.3 LOAD: AVG 0.298487 MAX 0.314494 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55425.3 LDB: =============== DONE WITH MIGRATION ================ 55425.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47492000 -252.894 219.18 341.22 219.18 -406.32 -130.029 341.22 -130.029 -433.812 GPRESSURE: 47492000 -151.284 149.874 212.696 69.3153 -567.878 -133.375 391.96 -7.47788 -350.878 PRESSAVG: 47492000 -45.6361 42.4941 -21.3509 42.4941 67.393 -59.8014 -21.3509 -59.8014 8.34352 GPRESSAVG: 47492000 -45.8617 42.7207 -20.4208 44.4484 68.8174 -59.6479 -22.5411 -59.2262 6.64905 TIMING: 47492000 CPU: 55426.9, 0.0084149/step Wall: 55426.9, 0.0084149/step, 5.86238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47492000 1895.9736 10350.9760 6864.5587 86.8268 -67577.1165 -670.7654 0.0000 0.0000 22092.4269 -26957.1199 312.1992 -49049.5468 -26776.9498 311.2765 -364.3419 -356.6800 311404.8701 10.0335 9.8683 PRESSURE: 47492500 329.212 -139.945 168.192 -139.945 101.678 -225.816 168.192 -225.816 909.046 GPRESSURE: 47492500 400.131 -329.106 273.582 -247.159 117.362 -112.451 157.698 -423.529 839.551 PRESSAVG: 47492500 -51.5585 58.5471 21.2237 58.5471 59.7917 -55.9203 21.2237 -55.9203 40.9627 GPRESSAVG: 47492500 -51.5107 59.6595 20.6819 56.9633 59.4672 -56.3679 21.6805 -56.6189 41.8033 TIMING: 47492500 CPU: 55431.1, 0.00837149/step Wall: 55431.1, 0.00837149/step, 5.83098 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47492500 1875.0372 10343.9554 6842.9906 87.7284 -67796.7179 -449.9940 0.0000 0.0000 21845.5811 -27251.4192 308.7109 -49097.0003 -27084.2468 311.0071 446.6455 452.3478 310904.9652 16.3986 16.5866 PRESSURE: 47493000 -194.317 -325.71 -82.7445 -325.71 460.021 48.5091 -82.7445 48.5091 185.093 GPRESSURE: 47493000 -142.433 -242.966 -70.0496 -394.041 354.248 -196.19 12.3506 -87.9515 282.675 PRESSAVG: 47493000 -12.4156 12.6492 19.7236 12.6492 27.2479 -58.9701 19.7236 -58.9701 -2.62048 GPRESSAVG: 47493000 -9.78371 12.1612 22.5531 11.1869 28.5162 -58.2112 18.4373 -55.9717 -2.97484 TIMING: 47493000 CPU: 55435.3, 0.00840406/step Wall: 55435.3, 0.00840406/step, 5.8525 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47493000 1852.8128 10340.5710 6850.0579 84.7870 -67826.1581 -598.5229 0.0000 0.0000 22126.0996 -27170.3527 312.6751 -49296.4523 -26985.6677 311.1348 150.2659 164.8303 312093.1927 4.0706 5.2525 LDB: ============= START OF LOAD BALANCING ============== 55438.4 LDB: ============== END OF LOAD BALANCING =============== 55438.4 LDB: =============== DONE WITH MIGRATION ================ 55438.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55438.7 LDB: Largest compute 952 load 0.041699 is 14.0% of average load 0.297148 LDB: Average compute 0.010197 is 3.4% of average load 0.297148 LDB: TIME 55438.7 LOAD: AVG 0.297148 MAX 0.318744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55438.7 LOAD: AVG 0.297148 MAX 0.318744 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55438.7 LOAD: AVG 0.297148 MAX 0.312804 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55438.7 LDB: =============== DONE WITH MIGRATION ================ 55438.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47493500 467.083 301.086 385.28 301.086 -40.1814 -287.828 385.28 -287.828 -11.4658 GPRESSURE: 47493500 449.195 33.7724 359.455 421.326 -94.729 -368.345 356.658 -412.135 77.255 PRESSAVG: 47493500 -50.4605 -30.0865 -1.4172 -30.0865 105.184 -27.5296 -1.4172 -27.5296 12.6943 GPRESSAVG: 47493500 -49.5269 -33.0187 -2.03747 -29.6511 106.229 -27.3724 -0.69022 -29.0543 13.1872 TIMING: 47493500 CPU: 55439.5, 0.00836378/step Wall: 55439.5, 0.00836378/step, 5.82328 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47493500 1881.1327 10276.0022 6771.5737 76.3621 -67876.8390 -584.3757 0.0000 0.0000 22040.5930 -27415.5510 311.4667 -49456.1439 -27237.6907 310.6214 138.4786 143.9071 310259.6069 22.4727 23.2965 PRESSURE: 47494000 -60.1025 40.7092 -65.455 40.7092 110.499 260.261 -65.455 260.261 -19.3042 GPRESSURE: 47494000 84.6553 74.7303 -154.785 57.5492 94.207 162.056 -184.396 238.31 -44.1439 PRESSAVG: 47494000 -91.557 -61.5057 -40.4064 -61.5057 74.6453 -47.0833 -40.4064 -47.0833 16.3627 GPRESSAVG: 47494000 -91.6336 -59.9652 -39.7004 -63.1001 72.8298 -47.6892 -39.1866 -48.2428 17.3146 TIMING: 47494000 CPU: 55443.7, 0.00834092/step Wall: 55443.7, 0.00834092/step, 5.8062 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47494000 1840.9888 10324.8657 6818.5354 76.4660 -67508.4311 -790.8728 0.0000 0.0000 22000.3246 -27238.1234 310.8977 -49238.4480 -27061.5819 309.2971 10.3642 44.9061 311526.0999 -0.1830 -0.4964 PRESSURE: 47494500 -624.345 -168.922 280.545 -168.922 -89.2241 370.51 280.545 370.51 -431.385 GPRESSURE: 47494500 -453.547 -199.978 -48.5166 -145.367 -193.574 292.56 325.591 295.407 -427.257 PRESSAVG: 47494500 -62.9544 22.5779 87.5011 22.5779 12.0127 -17.8979 87.5011 -17.8979 17.0537 GPRESSAVG: 47494500 -60.3994 23.3663 87.5575 24.5259 13.123 -18.0383 83.8383 -17.9625 15.5523 TIMING: 47494500 CPU: 55447.8, 0.00837407/step Wall: 55447.8, 0.00837407/step, 5.82812 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47494500 1939.4094 10293.9853 6760.7546 90.5341 -67695.1558 -714.7536 0.0000 0.0000 21826.6270 -27498.5990 308.4431 -49325.2261 -27318.0964 310.7971 -381.6515 -358.1257 310373.1161 -11.2960 -10.5747 LDB: ============= START OF LOAD BALANCING ============== 55451.8 LDB: ============== END OF LOAD BALANCING =============== 55451.8 LDB: =============== DONE WITH MIGRATION ================ 55451.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55452.1 LDB: Largest compute 754 load 0.041818 is 14.0% of average load 0.298354 LDB: Average compute 0.010277 is 3.4% of average load 0.298354 LDB: TIME 55452.1 LOAD: AVG 0.298354 MAX 0.321814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55452.1 LOAD: AVG 0.298354 MAX 0.321814 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55452.1 LOAD: AVG 0.298354 MAX 0.31437 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55452.1 LDB: =============== DONE WITH MIGRATION ================ 55452.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47495000 WRITING COORDINATES TO RESTART FILE AT STEP 47495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47495000 129.327 -228.499 396.908 -228.499 -516.583 212.097 396.908 212.097 -143.511 GPRESSURE: 47495000 212.252 -249.645 295.188 183.035 -428.182 15.4853 128.378 276.498 -228.464 PRESSAVG: 47495000 43.6503 12.6575 -3.9316 12.6575 -30.8798 11.4275 -3.9316 11.4275 -2.99017 GPRESSAVG: 47495000 43.3978 13.3016 -5.34 15.092 -30.6932 12.4231 -1.51868 11.5917 -2.32899 TIMING: 47495000 CPU: 55452.1, 0.00843031/step Wall: 55452.1, 0.00843031/step, 5.86609 hours remaining, 3852.328125 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: 47495000 1844.1455 10255.4678 6825.8105 76.0578 -67984.4084 -575.7590 0.0000 0.0000 22060.9204 -27497.7655 311.7540 -49558.6859 -27317.2119 309.5631 -176.9222 -148.1314 311039.3306 3.2601 3.4585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47495000 PRESSURE: 47495500 -233.285 -71.8518 -125.871 -71.8518 6.86127 -533.685 -125.871 -533.685 -183.703 GPRESSURE: 47495500 -201.355 -195.87 10.3806 -58.0136 -54.7931 -403.488 -155.247 -380.157 -53.3042 PRESSAVG: 47495500 10.5162 -2.50943 -57.7701 -2.50943 -2.66773 -45.2397 -57.7701 -45.2397 1.38618 GPRESSAVG: 47495500 11.1492 -2.77594 -59.8437 -1.43826 -2.42672 -44.7535 -59.9809 -46.4916 0.953755 TIMING: 47495500 CPU: 55456.3, 0.00850532/step Wall: 55456.3, 0.00850532/step, 5.9171 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47495500 1897.7393 10413.1150 6825.8233 82.7239 -67676.3599 -685.5450 0.0000 0.0000 22101.2452 -27041.2582 312.3239 -49142.5034 -26870.9271 310.2566 -136.7089 -103.1508 310973.0897 3.0782 3.2254 PRESSURE: 47496000 -861.43 -1.44745 310.544 -1.44745 48.6192 -30.158 310.544 -30.158 -952.888 GPRESSURE: 47496000 -735.712 -303.796 344.805 -158.742 -86.0151 -79.857 268.627 50.9534 -887.29 PRESSAVG: 47496000 60.0334 -53.1917 22.8719 -53.1917 -16.1487 -21.9985 22.8719 -21.9985 18.1452 GPRESSAVG: 47496000 60.8163 -51.9414 23.7556 -54.5446 -16.7819 -22.1938 25.801 -22.6812 16.8512 TIMING: 47496000 CPU: 55460.5, 0.00835779/step Wall: 55460.5, 0.00835779/step, 5.81331 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47496000 1919.3148 10477.2633 6860.4465 83.7944 -67521.1683 -748.2538 0.0000 0.0000 21925.4606 -27003.1425 309.8398 -48928.6031 -26828.4550 311.8204 -588.5663 -569.6723 312077.6563 20.6766 20.2952 LDB: ============= START OF LOAD BALANCING ============== 55465.3 LDB: ============== END OF LOAD BALANCING =============== 55465.3 LDB: =============== DONE WITH MIGRATION ================ 55465.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55465.6 LDB: Largest compute 132 load 0.044482 is 14.9% of average load 0.297611 LDB: Average compute 0.010211 is 3.4% of average load 0.297611 LDB: TIME 55465.6 LOAD: AVG 0.297611 MAX 0.31707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55465.6 LOAD: AVG 0.297611 MAX 0.31707 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55465.6 LOAD: AVG 0.297611 MAX 0.313436 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55465.6 LDB: =============== DONE WITH MIGRATION ================ 55465.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47496500 -31.716 -69.6416 297.043 -69.6416 -761.535 -229.886 297.043 -229.886 -184.92 GPRESSURE: 47496500 -127.278 28.6107 33.5546 100.201 -617.359 -141.028 168.235 -333.603 -171.926 PRESSAVG: 47496500 -60.3235 -8.38055 -30.5007 -8.38055 36.9478 -27.1258 -30.5007 -27.1258 9.04779 GPRESSAVG: 47496500 -60.2364 -8.98921 -31.4576 -7.49728 38.0316 -29.0028 -32.0952 -27.6475 8.20349 TIMING: 47496500 CPU: 55464.7, 0.00844408/step Wall: 55464.7, 0.00844408/step, 5.87215 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47496500 1899.7385 10287.7762 6820.8476 88.3273 -67480.2625 -737.7654 0.0000 0.0000 21869.6561 -27251.6822 309.0512 -49121.3383 -27082.4584 310.9320 -326.0571 -305.5211 313129.6557 -4.7760 -4.6671 PRESSURE: 47497000 -87.841 -114.905 52.8252 -114.905 203.08 -215.967 52.8252 -215.967 455.356 GPRESSURE: 47497000 -77.5022 -79.8584 7.8803 -159.198 150.922 -277.512 58.8386 -317.16 500.149 PRESSAVG: 47497000 3.86077 -77.4014 5.47899 -77.4014 -22.512 -16.942 5.47899 -16.942 -4.53682 GPRESSAVG: 47497000 3.49684 -77.8902 6.56157 -78.6587 -21.7125 -16.7338 6.29981 -16.9511 -4.34072 TIMING: 47497000 CPU: 55468.9, 0.00837847/step Wall: 55468.9, 0.00837847/step, 5.82537 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47497000 1853.4318 10268.5753 6823.9673 79.4671 -67628.1797 -586.0935 0.0000 0.0000 21943.6884 -27245.1433 310.0973 -49188.8317 -27073.8870 310.6711 190.1983 191.1896 311550.7224 -7.7293 -7.5188 PRESSURE: 47497500 196.974 -81.1883 -127.609 -81.1883 -19.1049 -50.205 -127.609 -50.205 273.861 GPRESSURE: 47497500 324.19 -18.1704 -85.7675 -130.306 -63.7205 -92.3059 -134.103 -94.7645 289.485 PRESSAVG: 47497500 31.5994 38.3193 -85.8566 38.3193 25.6253 -12.8049 -85.8566 -12.8049 -3.39266 GPRESSAVG: 47497500 33.6652 38.5297 -85.9012 36.1515 25.3901 -14.0637 -85.6529 -12.5026 -5.09385 TIMING: 47497500 CPU: 55473.1, 0.00836504/step Wall: 55473.1, 0.00836504/step, 5.81486 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47497500 1939.3593 10428.9353 6826.6713 82.8599 -67702.8142 -778.0338 0.0000 0.0000 22056.9847 -27146.0374 311.6984 -49203.0221 -26967.4137 311.1036 150.5766 183.3183 311826.1268 17.9440 17.9871 LDB: ============= START OF LOAD BALANCING ============== 55478.7 LDB: ============== END OF LOAD BALANCING =============== 55478.7 LDB: =============== DONE WITH MIGRATION ================ 55478.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55479 LDB: Largest compute 132 load 0.040615 is 13.6% of average load 0.298100 LDB: Average compute 0.010206 is 3.4% of average load 0.298100 LDB: TIME 55479 LOAD: AVG 0.2981 MAX 0.315654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55479 LOAD: AVG 0.2981 MAX 0.315654 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55479 LOAD: AVG 0.2981 MAX 0.313172 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55479 LDB: =============== DONE WITH MIGRATION ================ 55479 Info: useSync: 1 useProxySync: 0 PRESSURE: 47498000 -70.6548 123.984 -119.683 123.984 170.453 171.455 -119.683 171.455 201.314 GPRESSURE: 47498000 -55.81 138.597 -28.2252 -93.6506 196.176 137.912 -270.926 364.587 287.749 PRESSAVG: 47498000 -15.1389 69.7479 15.1822 69.7479 -17.9021 4.24828 15.1822 4.24828 -2.79335 GPRESSAVG: 47498000 -14.4224 68.3766 15.8647 71.4683 -18.6163 5.09829 14.132 2.80947 -2.40241 TIMING: 47498000 CPU: 55477.3, 0.00837482/step Wall: 55477.3, 0.00837482/step, 5.8205 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47498000 1828.5801 10405.9237 6885.4244 93.1423 -67674.8686 -691.3396 0.0000 0.0000 21963.8941 -27189.2435 310.3829 -49153.1376 -27009.9199 310.7973 100.3709 142.7050 311031.9016 -11.9448 -11.8137 PRESSURE: 47498500 -541.419 351.527 403.158 351.527 93.0626 -269.531 403.158 -269.531 155.668 GPRESSURE: 47498500 -611.353 179.535 373.35 347.42 145.276 -244.749 429.826 -224.17 228.799 PRESSAVG: 47498500 -23.2717 71.0463 -4.6272 71.0463 -26.4988 -22.0923 -4.6272 -22.0923 2.8787 GPRESSAVG: 47498500 -23.4464 71.1895 -6.35468 70.8808 -25.9251 -20.8317 -4.51511 -20.6964 4.45743 TIMING: 47498500 CPU: 55481.4, 0.00834586/step Wall: 55481.4, 0.00834586/step, 5.79921 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47498500 1861.2939 10405.7835 6813.6103 88.9130 -67530.8144 -643.1009 0.0000 0.0000 21916.3974 -27087.9171 309.7117 -49004.3145 -26907.9399 310.7377 -97.5628 -79.0925 311359.3467 -15.6306 -14.9714 PRESSURE: 47499000 -139.358 251.759 -108.414 251.759 -205.405 45.8836 -108.414 45.8836 -223.273 GPRESSURE: 47499000 -222.171 -28.137 -154.786 290.167 -36.153 93.2664 23.6884 -100.697 -208.848 PRESSAVG: 47499000 -20.0087 30.8696 -23.6547 30.8696 37.2031 -7.30656 -23.6547 -7.30656 1.36843 GPRESSAVG: 47499000 -19.1838 31.3713 -22.9413 30.4564 37.599 -8.08611 -24.5822 -8.03316 -0.364714 TIMING: 47499000 CPU: 55485.7, 0.0084395/step Wall: 55485.7, 0.0084395/step, 5.86311 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47499000 1892.5389 10414.2924 6835.2386 81.3567 -67775.5364 -511.5693 0.0000 0.0000 21929.4568 -27134.2223 309.8962 -49063.6791 -26964.4031 311.2997 -189.3456 -155.7242 311437.6567 6.1876 6.0168 PRESSURE: 47499500 206.061 -67.2294 -200.927 -67.2294 371.564 -195.719 -200.927 -195.719 478.239 GPRESSURE: 47499500 284.55 -53.2727 -87.2234 -31.7373 318.938 21.7854 -277.632 -186.38 482.931 PRESSAVG: 47499500 -29.169 36.0681 -44.0712 36.0681 -4.42356 -18.1823 -44.0712 -18.1823 7.52544 GPRESSAVG: 47499500 -28.8379 36.4274 -43.3812 35.8789 -5.76495 -16.247 -41.9504 -19.24 7.39067 TIMING: 47499500 CPU: 55489.9, 0.0083746/step Wall: 55489.9, 0.0083746/step, 5.81686 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47499500 1860.1730 10276.1074 6774.8165 83.3963 -67430.3164 -678.8613 0.0000 0.0000 21963.6467 -27151.0378 310.3794 -49114.6845 -26972.8808 310.7482 351.9547 362.1393 312654.1392 -8.6890 -9.0707 LDB: ============= START OF LOAD BALANCING ============== 55492.1 LDB: ============== END OF LOAD BALANCING =============== 55492.1 LDB: =============== DONE WITH MIGRATION ================ 55492.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55492.4 LDB: Largest compute 132 load 0.042734 is 14.4% of average load 0.296226 LDB: Average compute 0.010177 is 3.4% of average load 0.296226 LDB: TIME 55492.4 LOAD: AVG 0.296226 MAX 0.316993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55492.4 LOAD: AVG 0.296226 MAX 0.316993 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55492.4 LOAD: AVG 0.296226 MAX 0.312341 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55492.4 LDB: =============== DONE WITH MIGRATION ================ 55492.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47500000 WRITING COORDINATES TO RESTART FILE AT STEP 47500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47500000 21.1888 -61.6663 -121.409 -61.6663 85.9456 73.0386 -121.409 73.0386 -77.4876 GPRESSURE: 47500000 -80.2069 -10.0908 -55.0415 -120.364 236.147 224.135 -15.268 -24.299 -36.9027 PRESSAVG: 47500000 -50.7846 -8.73158 -15.8479 -8.73158 52.2255 -56.2052 -15.8479 -56.2052 -2.97183 GPRESSAVG: 47500000 -50.3466 -6.50801 -15.9783 -9.26171 51.342 -57.3418 -14.1956 -56.3673 -3.71807 TIMING: 47500000 CPU: 55494.1, 0.00840055/step Wall: 55494.1, 0.00840055/step, 5.83372 hours remaining, 3852.328125 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: 47500000 1886.2809 10244.0811 6823.2948 85.4496 -67723.9012 -490.4297 0.0000 0.0000 21957.5578 -27217.6667 310.2933 -49175.2245 -27046.4649 310.9317 9.8823 39.6790 311087.4780 -0.5103 -0.9076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500000 PRESSURE: 47500500 -383.372 -155.539 -421.959 -155.539 -540.705 46.3847 -421.959 46.3847 -373.445 GPRESSURE: 47500500 -248.617 -256.824 -256.033 -3.17748 -643.487 -39.6149 -529.943 -66.4146 -366.716 PRESSAVG: 47500500 -40.3747 -16.9284 0.798334 -16.9284 -0.755396 -8.36708 0.798334 -8.36708 32.7038 GPRESSAVG: 47500500 -37.7799 -18.9625 3.29627 -14.2026 -1.76596 -8.80506 -1.60369 -6.22183 31.59 TIMING: 47500500 CPU: 55498.2, 0.00833527/step Wall: 55498.2, 0.00833527/step, 5.78723 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47500500 1885.4323 10173.7364 6790.8309 88.8587 -67568.1334 -730.2012 0.0000 0.0000 21859.8119 -27499.6645 308.9120 -49359.4764 -27333.8923 310.1149 -432.5076 -419.6067 310887.4703 -2.8088 -2.6520 PRESSURE: 47501000 79.4797 -150.798 166.893 -150.798 169.169 269.137 166.893 269.137 180.912 GPRESSURE: 47501000 134.622 -261.794 29.9417 -229.942 71.7936 227.677 194.044 279.821 245.7 PRESSAVG: 47501000 -40.6852 -35.8134 -3.32354 -35.8134 12.9416 -48.1322 -3.32354 -48.1322 18.1259 GPRESSAVG: 47501000 -40.2877 -34.2733 -3.49178 -37.1632 14.674 -46.9989 -3.46541 -50.7147 19.851 TIMING: 47501000 CPU: 55502.4, 0.00836563/step Wall: 55502.4, 0.00836563/step, 5.80714 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47501000 1860.0092 10250.6924 6825.5097 71.5150 -67685.7115 -624.9034 0.0000 0.0000 21875.7631 -27427.1256 309.1375 -49302.8887 -27253.5301 308.9729 143.1867 150.7052 311179.8906 -3.2059 -1.9209 LDB: ============= START OF LOAD BALANCING ============== 55505.5 LDB: ============== END OF LOAD BALANCING =============== 55505.5 LDB: =============== DONE WITH MIGRATION ================ 55505.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55505.8 LDB: Largest compute 2942 load 0.044004 is 14.8% of average load 0.296988 LDB: Average compute 0.010193 is 3.4% of average load 0.296988 LDB: TIME 55505.8 LOAD: AVG 0.296988 MAX 0.31513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55505.8 LOAD: AVG 0.296988 MAX 0.31513 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55505.8 LOAD: AVG 0.296988 MAX 0.313202 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55505.8 LDB: =============== DONE WITH MIGRATION ================ 55505.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47501500 -223.968 -168.059 45.8501 -168.059 702.64 -86.4969 45.8501 -86.4969 -132.439 GPRESSURE: 47501500 -232.51 -302.959 -18.5054 -165.458 662.298 -101.958 105.196 -43.3238 -14.4178 PRESSAVG: 47501500 -8.79803 -45.2141 -14.0388 -45.2141 7.60432 28.7484 -14.0388 28.7484 -9.43741 GPRESSAVG: 47501500 -10.5192 -45.784 -13.0498 -44.2482 9.73922 26.4299 -12.8403 28.8165 -10.4118 TIMING: 47501500 CPU: 55506.6, 0.00835713/step Wall: 55506.6, 0.00835713/step, 5.80008 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47501500 1890.5204 10130.4739 6803.9190 75.5787 -68048.5140 -548.7723 0.0000 0.0000 21989.5283 -27707.2660 310.7451 -49696.7943 -27537.5508 308.5076 115.4109 138.4568 309529.9195 -3.5437 -3.7306 PRESSURE: 47502000 -537.182 20.5226 154.815 20.5226 -916.621 -250.436 154.815 -250.436 46.0229 GPRESSURE: 47502000 -634.804 189.697 -31.7589 96.4322 -866.979 -198.612 125.438 -81.8595 127.515 PRESSAVG: 47502000 -40.4616 22.9892 -47.7651 22.9892 -17.4844 30.6903 -47.7651 30.6903 52.9207 GPRESSAVG: 47502000 -41.7422 22.6705 -47.5285 23.7805 -17.7362 33.1386 -49.4439 30.1181 52.0242 TIMING: 47502000 CPU: 55510.8, 0.00837575/step Wall: 55510.8, 0.00837575/step, 5.81184 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47502000 1885.7509 10356.0402 6834.6770 85.8430 -67717.7446 -771.1707 0.0000 0.0000 21958.3323 -27368.2718 310.3043 -49326.6042 -27187.7556 309.0108 -469.2600 -458.0891 311370.5855 -1.6751 -2.4847 PRESSURE: 47502500 476.817 169.194 24.2441 169.194 -223.95 179.206 24.2441 179.206 72.9057 GPRESSURE: 47502500 548.208 61.2058 60.0739 34.7447 -278.582 226.342 -73.7587 71.1196 99.7329 PRESSAVG: 47502500 -4.15036 18.758 7.90484 18.758 -38.3917 32.2963 7.90484 32.2963 0.503169 GPRESSAVG: 47502500 -3.19568 18.7421 8.85124 19.7902 -38.171 34.4587 8.33627 30.641 0.0799895 TIMING: 47502500 CPU: 55515, 0.00837189/step Wall: 55515, 0.00837189/step, 5.808 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47502500 1872.5761 10414.6001 6824.4899 89.7623 -67960.0610 -464.9822 0.0000 0.0000 21816.8672 -27406.7476 308.3052 -49223.6149 -27246.7097 310.3566 108.5909 123.1195 309867.4347 -14.0129 -13.7622 LDB: ============= START OF LOAD BALANCING ============== 55518.9 LDB: ============== END OF LOAD BALANCING =============== 55518.9 LDB: =============== DONE WITH MIGRATION ================ 55518.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55519.2 LDB: Largest compute 754 load 0.044517 is 15.0% of average load 0.296626 LDB: Average compute 0.010190 is 3.4% of average load 0.296626 LDB: TIME 55519.2 LOAD: AVG 0.296626 MAX 0.319506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55519.2 LOAD: AVG 0.296626 MAX 0.319506 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55519.2 LOAD: AVG 0.296626 MAX 0.312847 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55519.2 LDB: =============== DONE WITH MIGRATION ================ 55519.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47503000 -360.094 -52.9029 -103.558 -52.9029 28.5505 294.886 -103.558 294.886 442.172 GPRESSURE: 47503000 -187.238 -169.463 -222.1 23.6211 -27.627 223.641 26.0833 321.22 416.406 PRESSAVG: 47503000 3.16113 -32.6008 -15.1166 -32.6008 -2.1571 -23.657 -15.1166 -23.657 18.1673 GPRESSAVG: 47503000 3.17519 -31.972 -15.7559 -32.3905 -2.18164 -23.8958 -15.5041 -23.4469 17.8198 TIMING: 47503000 CPU: 55519.2, 0.0083981/step Wall: 55519.2, 0.0083981/step, 5.82501 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47503000 1870.5122 10233.1728 6871.4654 79.5849 -67732.2349 -641.6658 0.0000 0.0000 22064.7042 -27254.4612 311.8075 -49319.1654 -27085.3946 309.9154 36.8761 67.1802 311806.0797 6.3905 6.2711 PRESSURE: 47503500 -218.927 -282.446 -107.693 -282.446 283.085 -254.211 -107.693 -254.211 564.465 GPRESSURE: 47503500 -281.065 -285.637 -290.68 -274.42 256.148 -213.769 -135.837 -388.646 627.019 PRESSAVG: 47503500 -78.0265 36.4277 -41.6562 36.4277 43.2899 16.499 -41.6562 16.499 19.7104 GPRESSAVG: 47503500 -79.3006 38.4009 -41.5032 36.2688 44.8379 17.41 -40.2622 18.1562 17.8121 TIMING: 47503500 CPU: 55523.4, 0.00838859/step Wall: 55523.4, 0.00838859/step, 5.81726 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47503500 1834.5038 10335.8495 6822.0342 80.2191 -67827.9441 -510.0620 0.0000 0.0000 22002.7477 -27262.6517 310.9319 -49265.3995 -27090.0185 310.5224 209.5410 200.7007 311752.7920 -5.0088 -5.5502 PRESSURE: 47504000 -633.036 -35.9848 -258.614 -35.9848 783.956 -209.95 -258.614 -209.95 120.471 GPRESSURE: 47504000 -388.175 -103.159 -199.628 -138.689 832.044 -167.101 -404.837 -82.163 -75.8665 PRESSAVG: 47504000 -57.5761 8.24479 -53.2293 8.24479 78.3123 -33.1272 -53.2293 -33.1272 -3.2137 GPRESSAVG: 47504000 -57.7351 8.39747 -52.4146 8.03912 74.9096 -36.3478 -52.8514 -33.0449 -1.87529 TIMING: 47504000 CPU: 55527.5, 0.00835216/step Wall: 55527.5, 0.00835215/step, 5.79083 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47504000 1913.5641 10321.1400 6886.2553 76.0744 -67740.2329 -628.8921 0.0000 0.0000 22112.4227 -27059.6684 312.4818 -49172.0911 -26879.3655 311.2879 90.4637 122.6675 311309.9665 5.8408 5.0997 LDB: ============= START OF LOAD BALANCING ============== 55532.3 LDB: ============== END OF LOAD BALANCING =============== 55532.3 LDB: =============== DONE WITH MIGRATION ================ 55532.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55532.6 LDB: Largest compute 90 load 0.039163 is 13.1% of average load 0.298106 LDB: Average compute 0.010235 is 3.4% of average load 0.298106 LDB: TIME 55532.6 LOAD: AVG 0.298106 MAX 0.320437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55532.6 LOAD: AVG 0.298106 MAX 0.320437 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55532.6 LOAD: AVG 0.298106 MAX 0.314247 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55532.6 LDB: =============== DONE WITH MIGRATION ================ 55532.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47504500 138.814 45.1614 494.582 45.1614 140.461 -51.7697 494.582 -51.7697 363.791 GPRESSURE: 47504500 257.079 -102.509 297.442 -47.6571 249.342 60.0545 280.363 26.5757 222.908 PRESSAVG: 47504500 -36.964 -19.3839 -33.5696 -19.3839 68.7008 -9.81163 -33.5696 -9.81163 -41.5254 GPRESSAVG: 47504500 -35.954 -20.6734 -36.4266 -20.3922 66.9 -8.26949 -34.4697 -9.31883 -40.704 TIMING: 47504500 CPU: 55531.7, 0.0084371/step Wall: 55531.7, 0.0084371/step, 5.84855 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47504500 1902.0647 10370.5112 6843.3271 73.8459 -67873.7441 -501.7263 0.0000 0.0000 22184.4377 -27001.2837 313.4995 -49185.7215 -26833.3234 312.2917 214.3552 243.1097 311243.6857 -3.2629 -3.2527 WRITING COORDINATES TO DCD FILE AT STEP 47505000 WRITING COORDINATES TO RESTART FILE AT STEP 47505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47505000 -46.2072 -183.403 380.556 -183.403 -716.035 38.1671 380.556 38.1671 156.114 GPRESSURE: 47505000 -83.0424 146.765 328.823 -249.836 -548.239 -2.21484 194.67 -46.1932 98.065 PRESSAVG: 47505000 -59.8568 -82.6706 -82.8237 -82.6706 28.443 -17.8224 -82.8237 -17.8224 10.3383 GPRESSAVG: 47505000 -61.5674 -82.4776 -82.0804 -84.2388 26.5141 -17.023 -86.0554 -17.0949 10.8684 TIMING: 47505000 CPU: 55535.9, 0.00837319/step Wall: 55535.9, 0.00837319/step, 5.80309 hours remaining, 3852.328125 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: 47505000 1913.4917 10384.1435 6839.2797 95.0361 -67738.0998 -537.2327 0.0000 0.0000 21911.8360 -27131.5456 309.6472 -49043.3816 -26963.7121 310.7752 -202.0427 -177.7387 311190.4900 -7.0252 -8.0616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47505000 PRESSURE: 47505500 -477.311 -211.737 -371.82 -211.737 60.0777 -190.036 -371.82 -190.036 -218.36 GPRESSURE: 47505500 -390.286 160.029 -186.283 -447.885 58.2247 -270.145 -496.727 -123.439 -218.099 PRESSAVG: 47505500 -32.2436 -24.3275 -22.9956 -24.3275 37.2759 -28.0771 -22.9956 -28.0771 -5.50743 GPRESSAVG: 47505500 -34.2433 -21.1573 -23.4348 -24.3284 38.2442 -28.8214 -22.298 -26.4623 -5.80201 TIMING: 47505500 CPU: 55540.1, 0.00840029/step Wall: 55540.1, 0.00840028/step, 5.8207 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47505500 1829.3014 10374.1367 6788.0890 91.4723 -67888.3922 -625.5961 0.0000 0.0000 22057.7787 -27373.2102 311.7096 -49430.9889 -27197.0203 310.5673 -211.8644 -183.3865 311824.5377 -0.1584 -0.6004 LDB: ============= START OF LOAD BALANCING ============== 55545.7 LDB: ============== END OF LOAD BALANCING =============== 55545.7 LDB: =============== DONE WITH MIGRATION ================ 55545.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55546.1 LDB: Largest compute 754 load 0.040535 is 13.7% of average load 0.296809 LDB: Average compute 0.010203 is 3.4% of average load 0.296809 LDB: TIME 55546.1 LOAD: AVG 0.296809 MAX 0.318521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55546.1 LOAD: AVG 0.296809 MAX 0.318521 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55546.1 LOAD: AVG 0.296809 MAX 0.312329 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55546.1 LDB: =============== DONE WITH MIGRATION ================ 55546.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47506000 488.268 -64.1439 -36.0999 -64.1439 -44.3796 -124.7 -36.0999 -124.7 -189.343 GPRESSURE: 47506000 370.348 -93.1813 113.199 -97.3091 20.2161 -66.4094 -164.077 -273.467 -53.0338 PRESSAVG: 47506000 22.5477 -89.291 9.04849 -89.291 7.9277 21.6354 9.04849 21.6354 11.8033 GPRESSAVG: 47506000 21.177 -93.105 8.8707 -88.7784 9.64798 23.5154 7.33057 18.446 13.8891 TIMING: 47506000 CPU: 55544.3, 0.00842908/step Wall: 55544.3, 0.00842908/step, 5.83948 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47506000 1863.4449 10360.2850 6867.1798 79.7427 -67733.0134 -643.5964 0.0000 0.0000 21934.3252 -27271.6323 309.9650 -49205.9574 -27108.7168 310.7481 84.8484 112.5100 311792.9365 14.0929 14.9047 PRESSURE: 47506500 247.742 -59.5437 -264.151 -59.5437 515.617 40.0515 -264.151 40.0515 -169.486 GPRESSURE: 47506500 351.132 -152.314 -32.3471 49.6421 405.078 -93.0705 -325.899 236.492 -63.7338 PRESSAVG: 47506500 3.94891 -8.12962 9.12005 -8.12962 11.6101 -50.7634 9.12005 -50.7634 6.56888 GPRESSAVG: 47506500 2.28041 -9.05159 9.95966 -6.75902 12.4876 -55.4747 9.09771 -47.3915 7.13874 TIMING: 47506500 CPU: 55548.5, 0.00836485/step Wall: 55548.5, 0.00836485/step, 5.79382 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47506500 1809.5332 10360.6073 6741.0444 76.0712 -67979.1256 -497.5965 0.0000 0.0000 22220.6178 -27268.8481 314.0108 -49489.4659 -27086.7245 310.4543 197.9575 230.8254 310657.5385 7.3759 7.3022 PRESSURE: 47507000 320.258 -249.643 385.634 -249.643 -434.091 204.055 385.634 204.055 -544.429 GPRESSURE: 47507000 262.714 -426.628 327.632 -264.831 -385.374 50.937 337.116 -67.7486 -435.393 PRESSAVG: 47507000 -45.4755 105.097 52.1534 105.097 43.4978 -61.0026 52.1534 -61.0026 -0.522428 GPRESSAVG: 47507000 -45.8168 104.957 51.9366 105.168 45.0285 -60.5692 51.5556 -62.2068 -2.98444 TIMING: 47507000 CPU: 55552.7, 0.00839082/step Wall: 55552.7, 0.00839082/step, 5.81064 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47507000 1900.1323 10238.1201 6796.7613 73.8426 -67741.4822 -588.6939 0.0000 0.0000 22010.3790 -27310.9408 311.0398 -49321.3199 -27137.0964 311.3349 -219.4208 -186.0174 310570.7127 -0.8334 -1.2576 PRESSURE: 47507500 333.739 275.554 -89.4126 275.554 387.959 73.6649 -89.4126 73.6649 253.615 GPRESSURE: 47507500 309.984 320.74 -79.3039 565.065 524.326 23.3574 -89.6743 225.039 218.998 PRESSAVG: 47507500 -27.3282 15.8479 -18.693 15.8479 -4.95947 -96.5918 -18.693 -96.5918 3.67597 GPRESSAVG: 47507500 -26.0606 17.2456 -17.6751 17.1367 -6.69731 -96.1782 -19.0994 -97.2786 3.73668 TIMING: 47507500 CPU: 55556.9, 0.00836143/step Wall: 55556.9, 0.00836143/step, 5.78913 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47507500 1902.1707 10348.6722 6846.1607 90.4951 -68001.8505 -357.6428 0.0000 0.0000 21847.5428 -27324.4517 308.7387 -49171.9945 -27155.2825 310.1779 325.1042 351.1029 311554.5934 -9.5372 -9.6737 LDB: ============= START OF LOAD BALANCING ============== 55559.1 LDB: ============== END OF LOAD BALANCING =============== 55559.1 LDB: =============== DONE WITH MIGRATION ================ 55559.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55559.5 LDB: Largest compute 754 load 0.039921 is 13.4% of average load 0.297918 LDB: Average compute 0.010212 is 3.4% of average load 0.297918 LDB: TIME 55559.5 LOAD: AVG 0.297918 MAX 0.321309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55559.5 LOAD: AVG 0.297918 MAX 0.321309 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55559.5 LOAD: AVG 0.297918 MAX 0.314243 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55559.5 LDB: =============== DONE WITH MIGRATION ================ 55559.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47508000 -525.25 11.9693 130.557 11.9693 -419.429 125.086 130.557 125.086 -387.336 GPRESSURE: 47508000 -453.871 -185.442 -3.80206 118.438 -472.936 -28.3396 148.411 35.4437 -319.296 PRESSAVG: 47508000 12.3148 16.7858 -3.45186 16.7858 15.6586 -66.5745 -3.45186 -66.5745 -18.7741 GPRESSAVG: 47508000 11.2304 13.3381 -4.17658 13.6191 13.9331 -67.5729 -1.72609 -69.4003 -17.9386 TIMING: 47508000 CPU: 55561.1, 0.00845514/step Wall: 55561.1, 0.00845514/step, 5.85284 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47508000 1883.5836 10362.5461 6787.5091 82.8942 -67907.4596 -582.1136 0.0000 0.0000 21806.2260 -27566.8142 308.1548 -49373.0402 -27399.9121 309.7234 -444.0049 -415.3676 311729.3908 3.0664 2.4083 PRESSURE: 47508500 -150.434 -246.384 -185.263 -246.384 -372.497 232.893 -185.263 232.893 408.488 GPRESSURE: 47508500 -7.41312 -162.464 -320.634 -235.905 -383.186 229.941 -256.912 -10.7601 367.886 PRESSAVG: 47508500 56.532 -41.7513 43.1853 -41.7513 -19.6046 20.3704 43.1853 20.3704 25.8641 GPRESSAVG: 47508500 55.9143 -40.8436 44.3429 -43.5874 -18.3833 20.3051 43.386 23.5506 24.1904 TIMING: 47508500 CPU: 55565.3, 0.00830275/step Wall: 55565.3, 0.00830275/step, 5.74619 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47508500 1865.0041 10342.2194 6798.2669 91.1186 -68065.9044 -496.0356 0.0000 0.0000 21908.9084 -27556.4224 309.6058 -49465.3309 -27382.0168 308.6595 -38.1476 -7.5709 310553.8795 20.9305 20.5738 PRESSURE: 47509000 -29.7579 -364.086 -274.116 -364.086 -72.5457 -19.9577 -274.116 -19.9577 -61.5474 GPRESSURE: 47509000 -19.3206 -378.08 -456.382 -236.646 -162.19 75.1268 -275.776 142.748 88.4745 PRESSAVG: 47509000 -16.0564 30.7619 -47.3907 30.7619 19.6439 4.47256 -47.3907 4.47256 -23.1998 GPRESSAVG: 47509000 -15.7575 30.1423 -46.7574 32.4372 20.946 6.40115 -46.0163 4.68749 -23.3178 TIMING: 47509000 CPU: 55569.5, 0.0083326/step Wall: 55569.5, 0.0083326/step, 5.7657 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47509000 1903.8262 10367.5084 6835.0516 73.7520 -67651.0050 -592.6799 0.0000 0.0000 21866.7705 -27196.7763 309.0104 -49063.5468 -27025.0184 309.7017 -54.6170 -31.0120 313108.0693 -6.5374 -6.0431 LDB: ============= START OF LOAD BALANCING ============== 55572.5 LDB: ============== END OF LOAD BALANCING =============== 55572.5 LDB: =============== DONE WITH MIGRATION ================ 55572.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55572.9 LDB: Largest compute 952 load 0.040684 is 13.7% of average load 0.296698 LDB: Average compute 0.010195 is 3.4% of average load 0.296698 LDB: TIME 55572.9 LOAD: AVG 0.296698 MAX 0.314352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55572.9 LOAD: AVG 0.296698 MAX 0.314352 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55572.9 LOAD: AVG 0.296698 MAX 0.312676 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55572.9 LDB: =============== DONE WITH MIGRATION ================ 55572.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47509500 -23.4766 -323.214 -146.997 -323.214 -587.627 -445.633 -146.997 -445.633 -495.453 GPRESSURE: 47509500 3.57923 -330.64 -167.834 -244.239 -616.672 -429.56 -184.763 -243.576 -421.748 PRESSAVG: 47509500 -13.0884 55.1227 -41.2437 55.1227 -38.1776 3.05953 -41.2437 3.05953 9.4139 GPRESSAVG: 47509500 -14.923 53.8768 -39.0471 54.7938 -39.0332 0.567837 -42.9854 4.6885 9.76004 TIMING: 47509500 CPU: 55573.7, 0.0084099/step Wall: 55573.7, 0.0084099/step, 5.81801 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47509500 1826.2007 10371.7551 6811.8946 79.1126 -67487.9649 -767.0293 0.0000 0.0000 21928.0859 -27237.9453 309.8769 -49166.0312 -27068.8076 310.4282 -368.8519 -344.9469 313173.0708 -13.9507 -14.7320 PRESSURE: 47510000 -170.179 -83.3728 55.4759 -83.3728 -624.839 58.5752 55.4759 58.5752 72.5887 GPRESSURE: 47510000 -118.154 -210.846 202.286 -135.754 -514.223 86.5644 -167.274 -162.404 -39.1069 PRESSAVG: 47510000 6.06838 -12.4876 2.11912 -12.4876 57.224 1.74874 2.11912 1.74874 -1.94529 GPRESSAVG: 47510000 7.85725 -10.1703 1.59062 -14.6891 56.759 3.09114 4.14362 -1.03076 -3.25742 TIMING: 47510000 CPU: 55577.8, 0.00838924/step Wall: 55577.8, 0.00838924/step, 5.80256 hours remaining, 3852.328125 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: 47510000 1850.4968 10426.1488 6880.7577 64.5980 -67510.3022 -800.5466 0.0000 0.0000 21891.0872 -27197.7603 309.3540 -49088.8475 -27023.7902 310.8404 -240.8098 -223.8280 313234.5360 20.4490 20.4529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47510000 WRITING COORDINATES TO DCD FILE AT STEP 47510000 WRITING COORDINATES TO RESTART FILE AT STEP 47510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47510500 -59.0845 -216.792 -320.834 -216.792 -154.856 -167.486 -320.834 -167.486 -894.459 GPRESSURE: 47510500 -114.73 -104.733 -305.863 -60.363 -126.97 15.6469 -275.951 4.997 -786.584 PRESSAVG: 47510500 -50.0301 9.50694 -72.3618 9.50694 35.0966 5.08938 -72.3618 5.08938 3.63637 GPRESSAVG: 47510500 -50.6834 8.25369 -72.475 10.0498 35.8752 4.91181 -71.6983 4.49865 4.44785 TIMING: 47510500 CPU: 55582, 0.00839675/step Wall: 55582, 0.00839675/step, 5.80659 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47510500 1892.4618 10361.8762 6860.7750 83.5112 -67879.3148 -598.1941 0.0000 0.0000 21885.6691 -27393.2155 309.2774 -49278.8846 -27218.7088 309.2929 -369.4667 -342.7614 310581.0057 -3.7657 -3.4534 LDB: ============= START OF LOAD BALANCING ============== 55586 LDB: ============== END OF LOAD BALANCING =============== 55586 LDB: =============== DONE WITH MIGRATION ================ 55586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55586.3 LDB: Largest compute 128 load 0.042088 is 14.2% of average load 0.296699 LDB: Average compute 0.010204 is 3.4% of average load 0.296699 LDB: TIME 55586.3 LOAD: AVG 0.296699 MAX 0.315068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55586.3 LOAD: AVG 0.296699 MAX 0.315068 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55586.3 LOAD: AVG 0.296699 MAX 0.312778 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55586.3 LDB: =============== DONE WITH MIGRATION ================ 55586.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47511000 -873.57 75.0729 -447.671 75.0729 -502.918 -193.575 -447.671 -193.575 -492.54 GPRESSURE: 47511000 -830.077 277.362 -529.095 -87.3609 -461.467 14.2984 -551.325 -301.057 -551.133 PRESSAVG: 47511000 61.2733 -78.5196 -60.9305 -78.5196 -10.9438 47.7921 -60.9305 47.7921 5.03826 GPRESSAVG: 47511000 62.2882 -80.0725 -61.6632 -79.4802 -10.0506 48.9887 -59.1769 47.9477 4.55198 TIMING: 47511000 CPU: 55586.2, 0.00839366/step Wall: 55586.2, 0.00839366/step, 5.80328 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47511000 1900.9628 10373.6550 6790.6341 76.2741 -67784.9652 -677.7568 0.0000 0.0000 21802.2661 -27518.9300 308.0988 -49321.1961 -27360.9434 309.2004 -623.0092 -614.2254 312083.4317 18.4559 18.9299 PRESSURE: 47511500 -350.736 -49.2314 328.616 -49.2314 -157.249 -65.9717 328.616 -65.9717 358.64 GPRESSURE: 47511500 -449.818 -105.092 266.118 -24.1677 -136.928 93.6402 149.74 -225.655 510.476 PRESSAVG: 47511500 49.0372 25.3889 -25.0114 25.3889 -19.1679 19.7771 -25.0114 19.7771 13.1898 GPRESSAVG: 47511500 48.9474 25.3927 -27.3605 24.9525 -17.1068 19.9137 -25.6423 18.8361 14.049 TIMING: 47511500 CPU: 55590.4, 0.00835346/step Wall: 55590.4, 0.00835346/step, 5.77433 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47511500 1907.4726 10278.9733 6872.1838 96.8271 -68019.8916 -515.4209 0.0000 0.0000 21828.2000 -27551.6555 308.4653 -49379.8556 -27383.3315 309.3995 -49.7815 -25.4235 310905.5436 14.3530 15.2965 PRESSURE: 47512000 -390.965 -336.264 28.601 -336.264 -419.076 -298.078 28.601 -298.078 131.349 GPRESSURE: 47512000 -316.394 -299.522 5.16252 -119.661 -470.822 -227.203 -81.7478 -340.459 232.952 PRESSAVG: 47512000 54.3471 -13.1684 -10.6171 -13.1684 -27.7285 49.8471 -10.6171 49.8471 4.69708 GPRESSAVG: 47512000 52.7191 -14.5066 -10.1596 -14.4042 -27.6486 50.0769 -11.529 51.9203 4.56611 TIMING: 47512000 CPU: 55594.6, 0.00837418/step Wall: 55594.6, 0.00837419/step, 5.78749 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47512000 1844.8180 10349.4227 6781.3063 84.8531 -67765.9740 -787.0001 0.0000 0.0000 21877.5761 -27614.9979 309.1631 -49492.5740 -27438.1180 308.9780 -226.2307 -184.7544 311099.6139 10.4386 9.8789 LDB: ============= START OF LOAD BALANCING ============== 55599.4 LDB: ============== END OF LOAD BALANCING =============== 55599.4 LDB: =============== DONE WITH MIGRATION ================ 55599.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55599.7 LDB: Largest compute 2937 load 0.040723 is 13.7% of average load 0.297875 LDB: Average compute 0.010214 is 3.4% of average load 0.297875 LDB: TIME 55599.7 LOAD: AVG 0.297875 MAX 0.317374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55599.7 LOAD: AVG 0.297875 MAX 0.317374 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55599.7 LOAD: AVG 0.297875 MAX 0.313765 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55599.7 LDB: =============== DONE WITH MIGRATION ================ 55599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47512500 -405.632 82.4971 285.459 82.4971 -548.685 -97.9089 285.459 -97.9089 84.6706 GPRESSURE: 47512500 -320.71 101.549 406.828 -3.96935 -532.762 -73.4042 167.866 -130.289 42.0429 PRESSAVG: 47512500 48.0497 40.3105 -8.18859 40.3105 -27.5444 -29.7672 -8.18859 -29.7672 -18.9709 GPRESSAVG: 47512500 48.6771 39.4673 -11.0819 42.2851 -29.1241 -30.1641 -7.25041 -30.3425 -18.4151 TIMING: 47512500 CPU: 55598.8, 0.00843998/step Wall: 55598.8, 0.00843998/step, 5.83179 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47512500 1865.5303 10259.0450 6916.7448 82.3888 -67424.6575 -833.6734 0.0000 0.0000 21799.5907 -27335.0312 308.0610 -49134.6220 -27158.0272 309.8082 -289.8823 -270.4763 311635.7494 0.5115 0.3793 PRESSURE: 47513000 -98.2599 366.59 99.9435 366.59 128.178 -228.699 99.9435 -228.699 -156.773 GPRESSURE: 47513000 -184.226 189.643 114.257 353.184 72.865 -197.567 95.2924 -149.913 1.00165 PRESSAVG: 47513000 50.5726 2.24904 44.6024 2.24904 -60.4104 -23.5049 44.6024 -23.5049 2.27012 GPRESSAVG: 47513000 47.7617 3.15729 46.2822 1.79417 -59.9418 -25.0202 46.9465 -24.6264 2.97527 TIMING: 47513000 CPU: 55603, 0.00842103/step Wall: 55603, 0.00842103/step, 5.81753 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47513000 1826.4244 10299.8793 6861.9633 84.4112 -67796.8075 -651.8509 0.0000 0.0000 21814.1075 -27561.8727 308.2662 -49375.9802 -27396.0727 308.9304 -42.2848 -36.7865 310470.0928 -2.5226 -3.0683 PRESSURE: 47513500 439.271 16.3263 2.58581 16.3263 -233.746 168.309 2.58581 168.309 -367.801 GPRESSURE: 47513500 438.013 73.3054 74.6798 37.8098 -217.034 -39.7721 111.067 131.662 -330.54 PRESSAVG: 47513500 77.1035 -73.3662 9.92964 -73.3662 -72.1028 71.3163 9.92964 71.3163 18.8436 GPRESSAVG: 47513500 77.7585 -73.839 10.5939 -73.9442 -71.9905 70.9643 9.80096 72.4385 18.7207 TIMING: 47513500 CPU: 55607.3, 0.00842924/step Wall: 55607.3, 0.00842924/step, 5.82203 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47513500 1856.1672 10307.9365 6842.7533 101.1412 -67727.6116 -761.2647 0.0000 0.0000 21588.3609 -27792.5172 305.0760 -49380.8781 -27620.0594 308.4098 -54.0921 -36.5203 310727.7011 7.9481 8.1629 LDB: ============= START OF LOAD BALANCING ============== 55612.8 LDB: ============== END OF LOAD BALANCING =============== 55612.8 LDB: =============== DONE WITH MIGRATION ================ 55612.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55613.2 LDB: Largest compute 128 load 0.040552 is 13.6% of average load 0.297265 LDB: Average compute 0.010220 is 3.4% of average load 0.297265 LDB: TIME 55613.2 LOAD: AVG 0.297265 MAX 0.324539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55613.2 LOAD: AVG 0.297265 MAX 0.324539 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55613.2 LOAD: AVG 0.297265 MAX 0.313513 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55613.2 LDB: =============== DONE WITH MIGRATION ================ 55613.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47514000 -809.891 -271.11 115.652 -271.11 -254.993 -103.235 115.652 -103.235 -147.174 GPRESSURE: 47514000 -594.569 -267.057 156.318 -250.206 -451.869 -61.8715 -134.481 28.4355 -131.491 PRESSAVG: 47514000 -1.06654 -42.4229 -5.13285 -42.4229 -7.57307 -34.1615 -5.13285 -34.1615 6.79117 GPRESSAVG: 47514000 -0.556982 -43.6539 -4.27679 -39.7105 -9.33178 -33.2113 -7.72579 -34.7357 4.84646 TIMING: 47514000 CPU: 55611.5, 0.00841771/step Wall: 55611.5, 0.00841771/step, 5.81289 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47514000 1840.4570 10339.4042 6844.1583 81.0443 -67772.4843 -740.1573 0.0000 0.0000 21978.4303 -27429.1475 310.5883 -49407.5778 -27265.4986 308.8151 -404.0191 -392.6427 311886.1819 -0.6161 -1.6808 PRESSURE: 47514500 -231.374 259.792 -376.811 259.792 -28.2845 0.0672508 -376.811 0.0672508 -328.675 GPRESSURE: 47514500 -314.871 164.525 -443.788 156.112 52.5825 40.7367 -347.949 -110.322 -254.785 PRESSAVG: 47514500 12.9854 35.4895 -23.8492 35.4895 -63.5616 27.1362 -23.8492 27.1362 -17.285 GPRESSAVG: 47514500 12.1705 36.3714 -23.8692 36.1859 -63.8378 27.4695 -22.6843 29.0396 -15.9786 TIMING: 47514500 CPU: 55615.6, 0.0083423/step Wall: 55615.6, 0.0083423/step, 5.75966 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47514500 1882.5854 10344.9231 6828.0608 86.9465 -67757.2262 -758.5393 0.0000 0.0000 21999.7754 -27373.4744 310.8899 -49373.2498 -27205.3549 309.4545 -196.1112 -172.3577 310347.0456 -22.6204 -22.5486 WRITING COORDINATES TO DCD FILE AT STEP 47515000 WRITING COORDINATES TO RESTART FILE AT STEP 47515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47515000 406.022 382.827 178.634 382.827 77.9309 109.12 178.634 109.12 111.06 GPRESSURE: 47515000 243.899 383.977 114.979 253.517 322.247 131.898 272.743 -7.72905 76.6804 PRESSAVG: 47515000 11.446 27.4562 -48.0532 27.4562 39.1889 57.3903 -48.0532 57.3903 9.93442 GPRESSAVG: 47515000 10.4331 29.0763 -49.9306 26.7902 40.5049 59.1452 -46.24 57.8439 9.75994 TIMING: 47515000 CPU: 55619.8, 0.00838973/step Wall: 55619.8, 0.00838973/step, 5.79124 hours remaining, 3852.328125 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: 47515000 1849.4613 10403.9247 6860.4449 81.5419 -67802.9010 -650.7652 0.0000 0.0000 21992.8932 -27265.4003 310.7927 -49258.2935 -27085.7042 310.6793 198.3378 214.2754 311440.5578 20.1898 20.2326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47515000 PRESSURE: 47515500 -234.839 -232.154 27.4848 -232.154 256.07 -534.745 27.4848 -534.745 748.972 GPRESSURE: 47515500 -267.754 -87.8355 170.915 -104.251 371.703 -556.957 -29.0163 -384.975 766.322 PRESSAVG: 47515500 -20.2517 4.73312 47.9866 4.73312 -30.9697 32.3942 47.9866 32.3942 -0.760505 GPRESSAVG: 47515500 -19.8559 5.51718 48.0195 5.32478 -29.7677 32.8947 45.4223 32.0742 -1.60994 TIMING: 47515500 CPU: 55624.1, 0.00848036/step Wall: 55624.1, 0.00848036/step, 5.85262 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47515500 1810.0448 10589.0049 6856.3298 80.6020 -67658.3547 -728.9690 0.0000 0.0000 21975.6255 -27075.7168 310.5487 -49051.3423 -26908.7701 311.1426 256.7343 290.0903 311770.5007 -17.3273 -17.0779 LDB: ============= START OF LOAD BALANCING ============== 55626.3 LDB: ============== END OF LOAD BALANCING =============== 55626.3 LDB: =============== DONE WITH MIGRATION ================ 55626.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55626.6 LDB: Largest compute 754 load 0.039263 is 13.2% of average load 0.297308 LDB: Average compute 0.010250 is 3.4% of average load 0.297308 LDB: TIME 55626.6 LOAD: AVG 0.297308 MAX 0.327438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55626.6 LOAD: AVG 0.297308 MAX 0.327438 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55626.7 LOAD: AVG 0.297308 MAX 0.313496 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55626.7 LDB: =============== DONE WITH MIGRATION ================ 55626.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47516000 536.579 297.958 365.282 297.958 -336.292 35.8101 365.282 35.8101 -314.126 GPRESSURE: 47516000 513.105 323.689 169.327 474.646 -249.225 161.055 115.9 77.5177 -336.435 PRESSAVG: 47516000 -4.09398 0.955611 23.1303 0.955611 -38.1155 -11.3849 23.1303 -11.3849 8.76686 GPRESSAVG: 47516000 -6.27631 -0.339092 22.7283 1.88761 -39.6093 -9.81401 22.9719 -12.001 9.15637 TIMING: 47516000 CPU: 55628.3, 0.00841554/step Wall: 55628.3, 0.00841554/step, 5.80672 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47516000 1842.7524 10423.7111 6889.6653 73.9092 -68008.1466 -609.7641 0.0000 0.0000 21621.5755 -27766.2974 305.5454 -49387.8729 -27599.5621 309.5347 -37.9466 -24.1849 310298.8590 -11.1475 -12.2431 PRESSURE: 47516500 -220.461 63.5323 -134.031 63.5323 -160.017 -141.287 -134.031 -141.287 -65.445 GPRESSURE: 47516500 -118.084 29.5777 -89.601 68.0597 -175.135 -246.532 92.7798 30.8814 -90.742 PRESSAVG: 47516500 42.6493 22.0929 21.3978 22.0929 -57.219 -86.925 21.3978 -86.925 8.09727 GPRESSAVG: 47516500 42.3458 23.254 24.096 22.1336 -56.0244 -88.3743 21.2009 -88.3416 7.15797 TIMING: 47516500 CPU: 55632.5, 0.00840492/step Wall: 55632.5, 0.00840492/step, 5.79823 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47516500 1885.5614 10378.3357 6818.8918 89.6852 -67858.7770 -622.7854 0.0000 0.0000 21830.9493 -27478.1389 308.5042 -49309.0883 -27311.1223 308.3685 -148.6412 -127.9869 311414.9208 -2.1575 -2.1736 PRESSURE: 47517000 560.597 309.846 170.947 309.846 332.053 415.017 170.947 415.017 -107.729 GPRESSURE: 47517000 482.956 181.579 321.196 227.236 395.197 244.261 106.848 280.173 -48.1679 PRESSAVG: 47517000 41.3538 14.0603 -18.5074 14.0603 -52.7099 20.5862 -18.5074 20.5862 -1.69517 GPRESSAVG: 47517000 39.563 13.03 -18.9713 10.1411 -52.9141 18.8121 -19.8495 20.588 -1.35589 TIMING: 47517000 CPU: 55636.7, 0.00837897/step Wall: 55636.7, 0.00837897/step, 5.77916 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47517000 1845.9914 10477.3370 6820.8097 77.2129 -67880.2800 -520.5646 0.0000 0.0000 22075.3124 -27104.1811 311.9574 -49179.4935 -26927.4255 310.3071 261.6402 276.6615 310722.6893 -4.3504 -4.9023 LDB: ============= START OF LOAD BALANCING ============== 55639.7 LDB: ============== END OF LOAD BALANCING =============== 55639.7 LDB: =============== DONE WITH MIGRATION ================ 55639.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55640.1 LDB: Largest compute 138 load 0.040384 is 13.6% of average load 0.297749 LDB: Average compute 0.010231 is 3.4% of average load 0.297749 LDB: TIME 55640.1 LOAD: AVG 0.297749 MAX 0.315565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55640.1 LOAD: AVG 0.297749 MAX 0.315565 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55640.1 LOAD: AVG 0.297749 MAX 0.31397 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55640.1 LDB: =============== DONE WITH MIGRATION ================ 55640.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47517500 -359.61 157.168 -79.7962 157.168 -313.254 -8.74771 -79.7962 -8.74771 -846.609 GPRESSURE: 47517500 -445.002 58.5052 -34.996 79.5932 -217.351 -31.3864 -142.174 -3.96813 -745.321 PRESSAVG: 47517500 19 16.3182 36.6803 16.3182 4.98993 7.71615 36.6803 7.71615 3.29529 GPRESSAVG: 47517500 18.318 15.7125 38.6899 17.0226 5.86048 8.9163 36.2636 8.95781 3.59432 TIMING: 47517500 CPU: 55640.9, 0.00840929/step Wall: 55640.9, 0.00840929/step, 5.79891 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47517500 1882.7675 10400.9722 6776.3565 85.0878 -67521.0705 -584.0244 0.0000 0.0000 21932.7259 -27027.1851 309.9424 -48959.9110 -26859.7264 311.1591 -506.4909 -469.2246 312303.8164 9.0951 9.2576 PRESSURE: 47518000 457.513 -67.4025 83.1297 -67.4025 -248.559 -278.339 83.1297 -278.339 -362.24 GPRESSURE: 47518000 338.605 21.9514 156.45 -103.248 -140.185 -178.813 105.624 -23.7569 -317.89 PRESSAVG: 47518000 -44.2304 -11.6973 8.49511 -11.6973 -4.86655 -0.688994 8.49511 -0.688994 -18.7763 GPRESSAVG: 47518000 -41.6634 -12.4948 8.10605 -12.6064 -7.39825 1.61173 8.67546 -0.785545 -17.5366 TIMING: 47518000 CPU: 55645.1, 0.00837222/step Wall: 55645.1, 0.00837222/step, 5.77218 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47518000 1869.3610 10361.9349 6803.7425 76.3487 -67493.2219 -702.1758 0.0000 0.0000 22152.0545 -26931.9561 313.0419 -49084.0106 -26756.6734 312.8339 -51.0954 -39.8234 311941.0091 -22.6244 -22.1994 PRESSURE: 47518500 506.083 23.0874 -237.627 23.0874 -194.758 456.233 -237.627 456.233 -372.247 GPRESSURE: 47518500 467.275 35.8872 -329.725 38.327 -327.486 417.143 -377.463 426.745 -182.933 PRESSAVG: 47518500 -16.9618 -40.8184 -34.4307 -40.8184 -27.389 61.1246 -34.4307 61.1246 11.0743 GPRESSAVG: 47518500 -17.7636 -41.0596 -33.5096 -40.6708 -26.9939 60.2157 -35.2793 59.8598 12.1414 TIMING: 47518500 CPU: 55649.3, 0.00842809/step Wall: 55649.3, 0.00842809/step, 5.80953 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47518500 1854.3678 10462.2409 6846.5490 71.9995 -67515.0391 -794.2328 0.0000 0.0000 22111.2849 -26962.8296 312.4657 -49074.1146 -26796.0840 311.2353 -20.3076 -14.3809 310506.1680 -11.0922 -10.8720 LDB: ============= START OF LOAD BALANCING ============== 55653.2 LDB: ============== END OF LOAD BALANCING =============== 55653.2 LDB: =============== DONE WITH MIGRATION ================ 55653.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55653.5 LDB: Largest compute 3058 load 0.038571 is 12.9% of average load 0.298223 LDB: Average compute 0.010229 is 3.4% of average load 0.298223 LDB: TIME 55653.5 LOAD: AVG 0.298223 MAX 0.325707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55653.5 LOAD: AVG 0.298223 MAX 0.325707 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55653.5 LOAD: AVG 0.298223 MAX 0.313872 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55653.5 LDB: =============== DONE WITH MIGRATION ================ 55653.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47519000 -951.659 15.0549 -351.014 15.0549 -775.083 -114.48 -351.014 -114.48 -479.131 GPRESSURE: 47519000 -972.823 102.142 -304.784 -122.309 -680.855 -184.084 -113.536 48.0276 -495.766 PRESSAVG: 47519000 18.4474 -25.8781 -72.8413 -25.8781 11.016 11.2631 -72.8413 11.2631 12.505 GPRESSAVG: 47519000 20.2819 -26.0968 -70.6122 -25.2635 11.9469 11.488 -72.5251 11.6474 10.5974 TIMING: 47519000 CPU: 55653.5, 0.00845734/step Wall: 55653.5, 0.00845734/step, 5.82852 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47519000 1901.0815 10595.2566 6819.6074 87.2708 -67846.1845 -630.6351 0.0000 0.0000 21897.5970 -27176.0063 309.4460 -49073.6033 -27016.4159 310.6924 -735.2907 -716.4815 311630.3659 13.9894 14.2754 PRESSURE: 47519500 -14.658 349.758 -336.4 349.758 208.352 -53.1263 -336.4 -53.1263 181.395 GPRESSURE: 47519500 96.7416 110.174 -348.752 148.653 149.907 -133.628 -76.2604 234.76 185.222 PRESSAVG: 47519500 -38.2099 1.6228 -14.7412 1.6228 15.3187 11.5403 -14.7412 11.5403 -8.34056 GPRESSAVG: 47519500 -38.2602 -0.469171 -14.7112 1.64035 13.4109 11.024 -15.1938 11.8829 -8.76893 TIMING: 47519500 CPU: 55657.7, 0.00842594/step Wall: 55657.7, 0.00842594/step, 5.80571 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47519500 1835.4971 10383.6488 6825.9260 90.8398 -67929.4655 -586.8796 0.0000 0.0000 21873.6148 -27506.8186 309.1071 -49380.4334 -27334.1509 310.0057 125.0297 143.9571 311382.3931 -10.4106 -11.2061 WRITING COORDINATES TO DCD FILE AT STEP 47520000 WRITING COORDINATES TO RESTART FILE AT STEP 47520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47520000 71.9727 -206.969 -426.389 -206.969 -307.82 63.7278 -426.389 63.7278 408.406 GPRESSURE: 47520000 153.241 -179.017 -371.161 -154.932 -287.418 122.717 -442.633 170.018 370.68 PRESSAVG: 47520000 12.208 25.2411 -77.821 25.2411 -34.7771 -43.9807 -77.821 -43.9807 -14.5807 GPRESSAVG: 47520000 10.8181 25.2265 -76.2781 25.042 -36.5998 -44.1832 -76.5323 -41.9836 -15.1994 TIMING: 47520000 CPU: 55661.9, 0.00845507/step Wall: 55661.9, 0.00845507/step, 5.82461 hours remaining, 3852.328125 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: 47520000 1878.4271 10364.1803 6848.8261 85.9549 -67840.3845 -569.4255 0.0000 0.0000 21808.7785 -27423.6430 308.1909 -49232.4215 -27250.2687 309.6665 57.5194 78.8343 310929.2017 -12.3833 -13.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47520000 LDB: ============= START OF LOAD BALANCING ============== 55666.7 LDB: ============== END OF LOAD BALANCING =============== 55666.7 LDB: =============== DONE WITH MIGRATION ================ 55666.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55667.1 LDB: Largest compute 128 load 0.041791 is 14.0% of average load 0.297885 LDB: Average compute 0.010235 is 3.4% of average load 0.297885 LDB: TIME 55667.1 LOAD: AVG 0.297885 MAX 0.328354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55667.1 LOAD: AVG 0.297885 MAX 0.328354 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55667.1 LOAD: AVG 0.297885 MAX 0.314164 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55667.1 LDB: =============== DONE WITH MIGRATION ================ 55667.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47520500 -397.489 17.4744 170.598 17.4744 -182.087 99.1775 170.598 99.1775 -19.6478 GPRESSURE: 47520500 -374.598 -40.4942 145.495 -165.073 -166.676 55.9873 -91.4474 36.5872 -38.5557 PRESSAVG: 47520500 -31.4758 88.549 43.0593 88.549 -9.18082 -4.05178 43.0593 -4.05178 7.83475 GPRESSAVG: 47520500 -31.7869 88.9576 42.3229 89.7275 -10.1384 -2.88247 44.2093 -6.13306 8.55723 TIMING: 47520500 CPU: 55666.2, 0.0085312/step Wall: 55666.2, 0.0085312/step, 5.87586 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47520500 1855.1451 10241.0634 6840.2953 87.4957 -67435.9781 -780.1793 0.0000 0.0000 21870.8609 -27321.2969 309.0682 -49192.1578 -27156.1758 309.7605 -199.7413 -193.2768 311427.4569 -10.9406 -11.1227 PRESSURE: 47521000 241.472 38.8642 -117.59 38.8642 -873.778 -77.2852 -117.59 -77.2852 -9.47499 GPRESSURE: 47521000 262.062 144.955 -46.1523 46.5662 -762.513 -42.0972 -92.1001 -73.0836 -83.4212 PRESSAVG: 47521000 -37.9766 -24.5015 47.5279 -24.5015 -3.1938 -20.6576 47.5279 -20.6576 -3.45535 GPRESSAVG: 47521000 -36.8673 -25.9282 46.9286 -24.7049 -2.42879 -21.7956 48.0114 -22.2657 -4.1509 TIMING: 47521000 CPU: 55670.4, 0.00833351/step Wall: 55670.4, 0.00833351/step, 5.73855 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47521000 1984.7032 10334.0783 6793.8760 81.5705 -67985.8236 -578.4943 0.0000 0.0000 22122.0101 -27248.0798 312.6173 -49370.0899 -27077.0233 310.7369 -213.9271 -194.6240 310711.2185 -14.8753 -14.4823 PRESSURE: 47521500 -40.8484 -129.582 -14.2337 -129.582 -268.405 136.806 -14.2337 136.806 -491.326 GPRESSURE: 47521500 -103.419 -15.741 79.6235 -263.524 -206.538 300.92 -147.452 224.804 -475.107 PRESSAVG: 47521500 -11.0499 0.0586764 24.5548 0.0586764 22.1596 -6.04677 24.5548 -6.04677 -17.9274 GPRESSAVG: 47521500 -10.2634 0.0407942 26.106 -0.177215 22.983 -6.27932 24.683 -5.22792 -19.4918 TIMING: 47521500 CPU: 55674.6, 0.00838403/step Wall: 55674.6, 0.00838403/step, 5.77217 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47521500 1884.2620 10306.6181 6802.3536 83.4428 -67996.9885 -476.5537 0.0000 0.0000 21915.6790 -27481.1866 309.7015 -49396.8656 -27310.0554 309.7739 -266.8595 -261.6878 310825.2541 -2.2726 -2.2574 LDB: ============= START OF LOAD BALANCING ============== 55680.2 LDB: ============== END OF LOAD BALANCING =============== 55680.2 LDB: =============== DONE WITH MIGRATION ================ 55680.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55680.5 LDB: Largest compute 2942 load 0.043125 is 14.5% of average load 0.297570 LDB: Average compute 0.010250 is 3.4% of average load 0.297570 LDB: TIME 55680.5 LOAD: AVG 0.29757 MAX 0.317509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55680.5 LOAD: AVG 0.29757 MAX 0.317509 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55680.5 LOAD: AVG 0.29757 MAX 0.313832 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55680.5 LDB: =============== DONE WITH MIGRATION ================ 55680.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47522000 -639.296 95.3321 140.142 95.3321 -17.6302 182.752 140.142 182.752 -31.8546 GPRESSURE: 47522000 -545.204 126.933 -7.65019 275.216 -13.1796 219.212 128.23 -216.723 -126.188 PRESSAVG: 47522000 36.522 -75.3823 64.3951 -75.3823 15.9765 3.76914 64.3951 3.76914 14.9701 GPRESSAVG: 47522000 39.035 -74.9303 62.3279 -75.5392 18.5705 6.17966 64.2865 2.92686 13.5759 TIMING: 47522000 CPU: 55678.8, 0.00846467/step Wall: 55678.8, 0.00846467/step, 5.82651 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47522000 1881.1764 10296.8817 6859.7593 86.1617 -67811.3344 -657.6916 0.0000 0.0000 21896.6624 -27448.3845 309.4328 -49345.0470 -27267.2876 309.9420 -229.5936 -228.1904 311660.5051 22.4895 23.7271 PRESSURE: 47522500 126.383 -68.2156 49.2968 -68.2156 -248.498 -134.368 49.2968 -134.368 -493.608 GPRESSURE: 47522500 237.092 -111.543 245.31 17.2966 -296.824 -50.9574 377.472 -192.839 -509.817 PRESSAVG: 47522500 -38.9242 -21.2113 1.98936 -21.2113 -2.2112 -36.9099 1.98936 -36.9099 -8.14786 GPRESSAVG: 47522500 -41.0281 -22.3623 3.57812 -20.693 -2.67321 -39.4871 0.362153 -34.2299 -7.42305 TIMING: 47522500 CPU: 55683, 0.00838477/step Wall: 55683, 0.00838477/step, 5.77035 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47522500 1861.7978 10353.8142 6825.0814 81.1371 -67762.8028 -566.4316 0.0000 0.0000 21921.8470 -27285.5569 309.7887 -49207.4039 -27113.0638 309.7024 -205.2407 -189.8497 311007.9369 -16.4278 -17.0414 PRESSURE: 47523000 -712.475 398.934 -90.4356 398.934 -469.003 -49.082 -90.4356 -49.082 809.818 GPRESSURE: 47523000 -584.83 328.947 -184.097 191.918 -401.441 -8.66055 73.3596 -134.442 711.304 PRESSAVG: 47523000 -35.3084 7.11164 31.0364 7.11164 25.278 -12.5715 31.0364 -12.5715 7.19861 GPRESSAVG: 47523000 -34.1925 7.99673 29.5987 5.96668 25.7144 -10.7108 33.5499 -12.0119 8.5015 TIMING: 47523000 CPU: 55687.2, 0.00845607/step Wall: 55687.2, 0.00845608/step, 5.81825 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47523000 1904.4128 10374.0114 6865.8461 81.7467 -67540.3136 -801.9756 0.0000 0.0000 22075.9562 -27040.3160 311.9665 -49116.2722 -26872.7969 310.9370 -123.8868 -91.6559 310608.7849 -0.9439 0.0078 PRESSURE: 47523500 310.205 -365.113 412.235 -365.113 153.749 -267.875 412.235 -267.875 -79.3396 GPRESSURE: 47523500 424.255 -156.319 219.029 -563.865 232.243 -241.455 472.115 -337.841 -168.705 PRESSAVG: 47523500 -3.74261 -7.3424 71.6832 -7.3424 27.8052 -64.5235 71.6832 -64.5235 -17.0108 GPRESSAVG: 47523500 -4.25679 -5.97944 69.7514 -8.62225 29.725 -64.9617 69.2939 -64.2015 -18.7867 TIMING: 47523500 CPU: 55691.5, 0.00848731/step Wall: 55691.5, 0.00848731/step, 5.83856 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47523500 1904.3946 10391.3047 6905.4411 84.9143 -67688.7140 -608.9700 0.0000 0.0000 21971.4253 -27040.2038 310.4893 -49011.6292 -26871.1742 311.2834 128.2049 162.5973 310837.7677 2.3506 2.2272 LDB: ============= START OF LOAD BALANCING ============== 55693.7 LDB: ============== END OF LOAD BALANCING =============== 55693.7 LDB: =============== DONE WITH MIGRATION ================ 55693.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55694 LDB: Largest compute 952 load 0.040468 is 13.5% of average load 0.298754 LDB: Average compute 0.010223 is 3.4% of average load 0.298754 LDB: TIME 55694 LOAD: AVG 0.298754 MAX 0.323744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55694 LOAD: AVG 0.298754 MAX 0.323744 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55694 LOAD: AVG 0.298754 MAX 0.315057 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55694.1 LDB: =============== DONE WITH MIGRATION ================ 55694.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47524000 -209.901 72.5 154.065 72.5 -3.29096 438.865 154.065 438.865 321.898 GPRESSURE: 47524000 -78.7787 152.461 -69.8837 11.6935 -2.737 444.322 165.792 435.529 232.28 PRESSAVG: 47524000 34.3669 50.5223 10.0013 50.5223 6.49759 -10.9479 10.0013 -10.9479 25.3596 GPRESSAVG: 47524000 35.2701 48.2622 11.438 50.233 7.02215 -10.1619 12.1405 -8.98022 26.8249 TIMING: 47524000 CPU: 55695.7, 0.00851558/step Wall: 55695.7, 0.00851559/step, 5.85683 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47524000 1915.9979 10376.3529 6885.6322 80.8215 -67880.3236 -496.3846 0.0000 0.0000 21996.2874 -27121.6163 310.8406 -49117.9037 -26958.7028 310.9204 36.2355 50.2549 309647.2102 22.0747 23.0390 PRESSURE: 47524500 -293.547 -505.33 -280.339 -505.33 -132.135 146.748 -280.339 146.748 -41.2238 GPRESSURE: 47524500 -263.523 -509.442 -75.4057 -472.503 -220.368 183.872 -278.343 220.246 35.7431 PRESSAVG: 47524500 -51.2492 71.3228 -10.4265 71.3228 1.79792 28.1834 -10.4265 28.1834 -22.5245 GPRESSAVG: 47524500 -50.6863 68.3501 -11.9848 71.3063 2.03133 28.5997 -10.2425 28.5947 -23.3617 TIMING: 47524500 CPU: 55700, 0.0085203/step Wall: 55700, 0.00852029/step, 5.85889 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47524500 1870.8083 10386.8219 6846.0994 85.6923 -67348.2355 -747.0810 0.0000 0.0000 21821.8842 -27084.0104 308.3761 -48905.8946 -26908.1796 311.7638 -155.6354 -149.3828 311435.9950 -23.9919 -24.0056 WRITING COORDINATES TO DCD FILE AT STEP 47525000 WRITING COORDINATES TO RESTART FILE AT STEP 47525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47525000 -221.711 254.392 -147.426 254.392 7.47082 -1.08208 -147.426 -1.08208 375.355 GPRESSURE: 47525000 -154.069 124.55 -123.993 282.487 81.4867 -48.3597 26.8644 51.2285 343.326 PRESSAVG: 47525000 -6.30609 -15.5453 7.15478 -15.5453 2.8943 8.05435 7.15478 8.05435 -27.9816 GPRESSAVG: 47525000 -4.94311 -15.6735 7.24508 -17.5093 2.96099 9.80305 10.3959 8.45408 -25.7835 TIMING: 47525000 CPU: 55704.3, 0.0085473/step Wall: 55704.3, 0.0085473/step, 5.87627 hours remaining, 3852.328125 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: 47525000 1902.8525 10396.8548 6806.2747 76.7241 -67922.1164 -530.1632 0.0000 0.0000 22341.9052 -26927.6683 315.7247 -49269.5735 -26754.4861 311.4125 53.7048 90.2480 309671.7661 -10.4645 -9.2552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47525000 LDB: ============= START OF LOAD BALANCING ============== 55707.4 LDB: ============== END OF LOAD BALANCING =============== 55707.4 LDB: =============== DONE WITH MIGRATION ================ 55707.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55707.8 LDB: Largest compute 952 load 0.040335 is 13.4% of average load 0.300729 LDB: Average compute 0.010273 is 3.4% of average load 0.300729 LDB: TIME 55707.8 LOAD: AVG 0.300729 MAX 0.320673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55707.8 LOAD: AVG 0.300729 MAX 0.320673 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55707.8 LOAD: AVG 0.300729 MAX 0.315906 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55707.8 LDB: =============== DONE WITH MIGRATION ================ 55707.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47525500 -224.435 -177.381 211.025 -177.381 380.531 -419.711 211.025 -419.711 97.0104 GPRESSURE: 47525500 -286.373 -215.761 189.215 -86.0505 507.975 -386.434 269.131 -235.795 86.7794 PRESSAVG: 47525500 -20.8785 41.8353 -27.211 41.8353 7.58864 37.2015 -27.211 37.2015 7.51184 GPRESSAVG: 47525500 -20.909 41.9655 -25.9066 42.7283 8.05373 38.1305 -26.6136 37.4652 8.03039 TIMING: 47525500 CPU: 55708.6, 0.00872374/step Wall: 55708.6, 0.00872374/step, 5.99636 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47525500 1836.9933 10267.3154 6785.4893 74.6718 -67712.2125 -584.7992 0.0000 0.0000 22031.3784 -27301.1636 311.3365 -49332.5420 -27119.1438 310.4139 84.3688 102.7937 311204.7726 -1.9260 -1.6083 PRESSURE: 47526000 -363.562 125.453 506.527 125.453 323.965 458.372 506.527 458.372 574.859 GPRESSURE: 47526000 -188.869 152.433 322.866 67.7474 255.021 236.994 424.525 287.761 512.326 PRESSAVG: 47526000 -58.6217 30.162 -27.5949 30.162 52.164 16.3981 -27.5949 16.3981 17.8286 GPRESSAVG: 47526000 -58.3196 30.1793 -28.4014 29.4436 53.4179 15.0132 -27.0925 16.4035 15.4996 TIMING: 47526000 CPU: 55712.9, 0.00856639/step Wall: 55712.9, 0.00856639/step, 5.88702 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47526000 1854.5309 10279.0362 6808.7919 88.7510 -67767.6317 -605.5915 0.0000 0.0000 21779.4941 -27562.6191 307.7770 -49342.1132 -27394.9055 310.0163 178.4205 192.8259 311068.0524 3.7903 3.5326 PRESSURE: 47526500 -228.392 -47.12 -324.537 -47.12 295.671 248.568 -324.537 248.568 74.5642 GPRESSURE: 47526500 -90.6972 -26.5085 -304.615 -32.6103 158.421 181.748 -156.509 199.908 71.3816 PRESSAVG: 47526500 14.666 -86.1632 -7.12986 -86.1632 -30.7374 63.6931 -7.12986 63.6931 21.9154 GPRESSAVG: 47526500 15.3837 -86.5958 -5.23425 -89.4127 -29.1821 63.6852 -7.89915 62.0371 23.2099 TIMING: 47526500 CPU: 55717.1, 0.00849437/step Wall: 55717.1, 0.00849437/step, 5.83634 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47526500 1852.1922 10498.1889 6798.3506 90.7842 -67973.3623 -522.8649 0.0000 0.0000 22070.9544 -27185.7569 311.8958 -49256.7113 -27020.5621 308.8133 47.2813 46.3684 310266.5557 1.9480 3.1372 LDB: ============= START OF LOAD BALANCING ============== 55721.1 LDB: ============== END OF LOAD BALANCING =============== 55721.1 LDB: =============== DONE WITH MIGRATION ================ 55721.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55721.4 LDB: Largest compute 1114 load 0.041068 is 13.8% of average load 0.298632 LDB: Average compute 0.010214 is 3.4% of average load 0.298632 LDB: TIME 55721.4 LOAD: AVG 0.298632 MAX 0.323956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55721.4 LOAD: AVG 0.298632 MAX 0.323956 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55721.4 LOAD: AVG 0.298632 MAX 0.314629 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55721.4 LDB: =============== DONE WITH MIGRATION ================ 55721.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47527000 350.682 -208.6 255.802 -208.6 -58.3352 90.9556 255.802 90.9556 -20.8059 GPRESSURE: 47527000 353.887 136.905 83.9668 -131.192 75.8169 145.374 128.593 0.660322 -13.8433 PRESSAVG: 47527000 -40.8016 23.3723 -13.6607 23.3723 25.0654 7.96364 -13.6607 7.96364 -0.481587 GPRESSAVG: 47527000 -39.5516 19.1313 -14.2047 27.1857 27.8449 6.4479 -13.5478 9.97415 -1.82052 TIMING: 47527000 CPU: 55721.4, 0.00851256/step Wall: 55721.4, 0.00851256/step, 5.84765 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47527000 1856.8099 10430.2153 6789.8193 80.1513 -67631.5894 -671.6466 0.0000 0.0000 22059.5072 -27086.7332 311.7340 -49146.2404 -26906.9161 310.2977 90.5136 138.6202 311618.6781 -5.4059 -4.5091 PRESSURE: 47527500 82.3644 111.74 298.624 111.74 217.786 -46.1005 298.624 -46.1005 665.801 GPRESSURE: 47527500 160.336 86.7808 276.742 -19.7962 204.051 -195.995 335.244 -40.6802 658.373 PRESSAVG: 47527500 25.9439 -4.45232 33.1469 -4.45232 -10.0761 10.6398 33.1469 10.6398 25.3 GPRESSAVG: 47527500 26.5897 -1.68944 32.484 -6.94851 -9.73421 9.45186 33.1672 9.66882 25.5948 TIMING: 47527500 CPU: 55725.6, 0.00847394/step Wall: 55725.6, 0.00847394/step, 5.81995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47527500 1881.1860 10396.7535 6862.4954 96.1871 -67998.5193 -433.2313 0.0000 0.0000 22105.6760 -27089.4526 312.3865 -49195.1287 -26921.2944 312.1939 321.9838 340.9200 310064.5433 13.7226 14.1501 PRESSURE: 47528000 308.609 14.1883 -132.263 14.1883 318.644 29.2287 -132.263 29.2287 473.077 GPRESSURE: 47528000 155.513 -44.1173 -97.5933 -92.6131 434.579 263.679 -285.967 177.709 576.971 PRESSAVG: 47528000 26.0545 -21.3525 29.3155 -21.3525 -83.2731 71.1603 29.3155 71.1603 3.90698 GPRESSAVG: 47528000 25.1726 -22.2973 31.15 -22.7183 -81.6045 69.8253 29.3914 71.3354 4.69692 TIMING: 47528000 CPU: 55729.9, 0.00846598/step Wall: 55729.9, 0.00846598/step, 5.81331 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47528000 1827.7231 10355.5940 6838.4429 87.3298 -67698.0427 -543.5418 0.0000 0.0000 21936.9040 -27195.5908 310.0015 -49132.4948 -27020.0488 309.8858 366.7764 389.0208 311279.4500 -17.7705 -17.2450 LDB: ============= START OF LOAD BALANCING ============== 55734.6 LDB: ============== END OF LOAD BALANCING =============== 55734.6 LDB: =============== DONE WITH MIGRATION ================ 55734.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55735 LDB: Largest compute 952 load 0.043662 is 14.6% of average load 0.299188 LDB: Average compute 0.010213 is 3.4% of average load 0.299188 LDB: TIME 55735 LOAD: AVG 0.299188 MAX 0.325248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55735 LOAD: AVG 0.299188 MAX 0.325248 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55735 LOAD: AVG 0.299188 MAX 0.314588 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55735 LDB: =============== DONE WITH MIGRATION ================ 55735 Info: useSync: 1 useProxySync: 0 PRESSURE: 47528500 -309.011 -304.439 -618.272 -304.439 232.565 291.027 -618.272 291.027 785.847 GPRESSURE: 47528500 -118.957 -247.254 -739.922 -189.83 132.505 360.512 -370.139 380.559 798.467 PRESSAVG: 47528500 60.8101 -3.04182 -60.8155 -3.04182 -75.8022 95.1269 -60.8155 95.1269 -0.69832 GPRESSAVG: 47528500 61.1202 -3.98017 -61.1825 -2.26782 -75.4236 93.167 -60.0879 96.6217 -0.200223 TIMING: 47528500 CPU: 55734.1, 0.00849551/step Wall: 55734.1, 0.00849551/step, 5.8324 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47528500 1893.4490 10201.2844 6828.3147 83.9281 -67576.1277 -664.0836 0.0000 0.0000 21956.3397 -27276.8953 310.2761 -49233.2350 -27106.1046 310.6892 236.4670 270.6713 311671.7871 -5.2301 -4.8345 PRESSURE: 47529000 405.067 -352.642 -80.9783 -352.642 227.059 -71.8508 -80.9783 -71.8508 600.159 GPRESSURE: 47529000 563.397 -102.869 -27.2737 -84.7178 302.307 9.56637 -7.99093 -26.4765 477.201 PRESSAVG: 47529000 -9.30064 22.1662 -16.7107 22.1662 -58.1847 103.621 -16.7107 103.621 -13.0382 GPRESSAVG: 47529000 -9.84061 20.4607 -14.9407 24.6327 -57.0736 103.978 -17.2009 101.408 -12.4623 TIMING: 47529000 CPU: 55738.3, 0.00845558/step Wall: 55738.3, 0.00845558/step, 5.80381 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47529000 1898.0337 10427.5554 6804.4789 80.6447 -67662.0732 -730.8170 0.0000 0.0000 22011.3085 -27170.8690 311.0529 -49182.1776 -26996.6408 310.3102 410.7616 447.6349 311696.7812 -26.8412 -26.4588 PRESSURE: 47529500 -159.204 -123.449 -25.0895 -123.449 755.318 56.0451 -25.0895 56.0451 -91.1162 GPRESSURE: 47529500 -175.797 -201.05 7.00679 -201.125 658.445 40.7026 -111.062 188.612 88.942 PRESSAVG: 47529500 -7.54554 43.5879 -50.9623 43.5879 20.5456 9.76634 -50.9623 9.76634 41.9551 GPRESSAVG: 47529500 -6.7915 42.593 -51.9172 40.4787 20.9622 11.0075 -51.4071 8.11132 39.8432 TIMING: 47529500 CPU: 55742.6, 0.00851442/step Wall: 55742.6, 0.00851443/step, 5.84303 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47529500 1877.3955 10356.2099 6870.2380 83.1176 -67744.1106 -553.6693 0.0000 0.0000 21867.5594 -27243.2594 309.0215 -49110.8188 -27073.6164 310.7763 168.3326 190.5301 311244.1974 18.3184 18.0046 LDB: ============= START OF LOAD BALANCING ============== 55748.2 LDB: ============== END OF LOAD BALANCING =============== 55748.2 LDB: =============== DONE WITH MIGRATION ================ 55748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55748.6 LDB: Largest compute 754 load 0.038730 is 12.9% of average load 0.299138 LDB: Average compute 0.010243 is 3.4% of average load 0.299138 LDB: TIME 55748.6 LOAD: AVG 0.299138 MAX 0.317904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55748.6 LOAD: AVG 0.299138 MAX 0.317904 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55748.6 LOAD: AVG 0.299138 MAX 0.315518 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55748.6 LDB: =============== DONE WITH MIGRATION ================ 55748.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47530000 WRITING COORDINATES TO RESTART FILE AT STEP 47530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47530000 -25.0934 -186.516 -220.939 -186.516 -225.016 8.51304 -220.939 8.51304 -385.374 GPRESSURE: 47530000 -20.5916 -176.876 -143.971 -116.516 -292.491 110.585 2.27538 -57.8851 -254.665 PRESSAVG: 47530000 -35.391 57.611 -58.7084 57.611 7.19837 -11.3019 -58.7084 -11.3019 13.3748 GPRESSAVG: 47530000 -32.7306 57.3459 -57.5883 57.0723 8.17808 -11.4281 -56.8978 -13.4136 10.8505 TIMING: 47530000 CPU: 55747, 0.00874486/step Wall: 55747, 0.00874486/step, 5.99995 hours remaining, 3852.328125 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: 47530000 1867.9673 10414.3495 6855.8087 88.7052 -67622.0975 -671.6122 0.0000 0.0000 21874.0009 -27192.8782 309.1126 -49066.8791 -27023.8574 311.2355 -211.8276 -189.2492 310626.7984 -4.9393 -4.5673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47530000 PRESSURE: 47530500 -559.834 300.349 -176.657 300.349 -171.481 51.4615 -176.657 51.4615 -166.235 GPRESSURE: 47530500 -369.9 231.468 -179.369 439.422 -208.477 95.542 -497.968 37.138 -271.02 PRESSAVG: 47530500 -10.0971 -45.2189 -58.9612 -45.2189 17.9853 -50.366 -58.9612 -50.366 -30.448 GPRESSAVG: 47530500 -9.02729 -46.6523 -58.7758 -47.2935 17.4291 -50.0622 -58.5013 -48.1652 -29.5608 TIMING: 47530500 CPU: 55751.2, 0.00847538/step Wall: 55751.2, 0.00847537/step, 5.81387 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47530500 1899.5949 10437.3465 6828.7211 88.0567 -67579.7873 -759.6130 0.0000 0.0000 22024.5665 -27061.1147 311.2403 -49085.6812 -26883.6989 311.6049 -299.1833 -283.1323 311942.3350 -7.5199 -7.0530 PRESSURE: 47531000 134.33 -58.1268 126.215 -58.1268 -117.603 91.6719 126.215 91.6719 -379.571 GPRESSURE: 47531000 124.811 -43.8332 201.264 73.1697 -74.7694 71.5832 255.784 117.583 -351.29 PRESSAVG: 47531000 25.0751 -47.5888 38.2463 -47.5888 -31.4873 -48.0172 38.2463 -48.0172 22.7644 GPRESSAVG: 47531000 24.9771 -44.9015 37.3268 -46.7814 -32.5185 -46.2588 38.906 -48.6841 22.3246 TIMING: 47531000 CPU: 55755.5, 0.00849769/step Wall: 55755.5, 0.00849769/step, 5.828 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47531000 1940.8479 10381.9516 6897.5198 79.6998 -68060.4871 -525.0241 0.0000 0.0000 21898.1376 -27387.3544 309.4536 -49285.4920 -27219.5476 311.1815 -120.9478 -100.4161 311559.6347 5.4507 4.9277 PRESSURE: 47531500 721.044 -225.665 -114.867 -225.665 320.411 45.8846 -114.867 45.8846 -105.276 GPRESSURE: 47531500 502.942 -345.846 -246.148 -367.104 388.492 -85.4277 62.8772 124.749 78.0064 PRESSAVG: 47531500 6.74516 -23.5753 -10.5851 -23.5753 20.2899 -3.68953 -10.5851 -3.68953 11.9783 GPRESSAVG: 47531500 5.62393 -23.2923 -10.7694 -27.0531 17.5003 -6.80019 -9.333 -3.87386 12.5174 TIMING: 47531500 CPU: 55759.7, 0.00851562/step Wall: 55759.7, 0.00851562/step, 5.83911 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47531500 1802.8178 10340.4038 6794.3730 80.4801 -67580.2564 -771.7688 0.0000 0.0000 22019.2082 -27314.7422 311.1645 -49333.9504 -27142.9464 310.7449 312.0595 323.1468 309278.1861 13.0044 11.8805 LDB: ============= START OF LOAD BALANCING ============== 55762 LDB: ============== END OF LOAD BALANCING =============== 55762 LDB: =============== DONE WITH MIGRATION ================ 55762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55762.3 LDB: Largest compute 952 load 0.041071 is 13.6% of average load 0.301043 LDB: Average compute 0.010284 is 3.4% of average load 0.301043 LDB: TIME 55762.3 LOAD: AVG 0.301043 MAX 0.325087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55762.3 LOAD: AVG 0.301043 MAX 0.325087 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55762.3 LOAD: AVG 0.301043 MAX 0.316985 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55762.3 LDB: =============== DONE WITH MIGRATION ================ 55762.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47532000 447.894 148.945 73.5604 148.945 63.7338 -110.053 73.5604 -110.053 361.29 GPRESSURE: 47532000 577.534 130.375 41.2987 235.104 48.636 -130.459 300.929 -184.229 316.013 PRESSAVG: 47532000 4.87011 -33.322 -28.224 -33.322 -80.849 54.0949 -28.224 54.0949 10.4546 GPRESSAVG: 47532000 4.1416 -33.6661 -28.2661 -33.4543 -79.6413 55.0239 -27.9492 52.3671 8.74034 TIMING: 47532000 CPU: 55764, 0.00848969/step Wall: 55764, 0.00848969/step, 5.82015 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47532000 1846.3257 10354.5901 6834.5749 88.2257 -68123.9428 -336.8598 0.0000 0.0000 21986.0079 -27351.0783 310.6954 -49337.0862 -27178.6660 309.7475 290.9727 314.0611 309908.2016 -21.8414 -22.2531 PRESSURE: 47532500 -638.621 430.016 98.5757 430.016 258.614 -30.8265 98.5757 -30.8265 506.294 GPRESSURE: 47532500 -504.852 299.314 80.8299 389.92 147.52 -90.3657 -211.524 113.18 571.761 PRESSAVG: 47532500 -32.8791 44.0467 -40.3634 44.0467 47.0369 -56.013 -40.3634 -56.013 11.084 GPRESSAVG: 47532500 -34.1446 43.9419 -38.4595 42.7765 46.7099 -55.823 -41.1534 -54.7604 11.6498 TIMING: 47532500 CPU: 55768.2, 0.0085561/step Wall: 55768.2, 0.00855609/step, 5.86449 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47532500 1851.1588 10285.4205 6852.8607 86.1085 -67773.4314 -642.0183 0.0000 0.0000 22047.3648 -27292.5363 311.5624 -49339.9011 -27119.9447 309.8822 42.0956 71.4763 310856.5111 8.4140 8.0717 PRESSURE: 47533000 -444.17 -43.2809 42.1779 -43.2809 425.401 284.564 42.1779 284.564 124.784 GPRESSURE: 47533000 -346.199 -101.354 -49.8549 58.3511 496.989 418.037 208.231 150.51 23.2341 PRESSAVG: 47533000 2.68742 -13.737 -12.9059 -13.737 29.9304 -10.7074 -12.9059 -10.7074 0.709852 GPRESSAVG: 47533000 3.8864 -15.0823 -14.3296 -11.6578 28.8132 -11.3717 -10.6154 -11.7019 -0.117229 TIMING: 47533000 CPU: 55772.5, 0.0085292/step Wall: 55772.5, 0.0085292/step, 5.84487 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47533000 1863.4555 10391.1883 6891.9282 81.4237 -67653.2249 -744.0330 0.0000 0.0000 22224.5658 -26944.6963 314.0666 -49169.2621 -26771.2406 311.0348 35.3386 58.0083 310254.9121 11.1092 10.8608 LDB: ============= START OF LOAD BALANCING ============== 55775.6 LDB: ============== END OF LOAD BALANCING =============== 55775.6 LDB: =============== DONE WITH MIGRATION ================ 55775.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55775.9 LDB: Largest compute 128 load 0.039804 is 13.2% of average load 0.300706 LDB: Average compute 0.010223 is 3.4% of average load 0.300706 LDB: TIME 55775.9 LOAD: AVG 0.300706 MAX 0.324099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55775.9 LOAD: AVG 0.300706 MAX 0.324099 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55775.9 LOAD: AVG 0.300706 MAX 0.317047 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55776 LDB: =============== DONE WITH MIGRATION ================ 55776 Info: useSync: 1 useProxySync: 0 PRESSURE: 47533500 183.364 -319.688 -399.009 -319.688 132.912 93.6277 -399.009 93.6277 544.846 GPRESSURE: 47533500 354.453 -437.332 -382.858 -274.935 144.094 105.946 -421.731 -148.731 432.462 PRESSAVG: 47533500 108.632 -44.2222 -15.6559 -44.2222 -29.6743 -10.1151 -15.6559 -10.1151 -13.8242 GPRESSAVG: 47533500 106.848 -43.1156 -13.0272 -43.0465 -28.7275 -9.27087 -17.8902 -8.86487 -12.6845 TIMING: 47533500 CPU: 55776.8, 0.0085321/step Wall: 55776.8, 0.0085321/step, 5.84567 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47533500 1865.6899 10309.9571 6827.9059 96.9651 -67862.0624 -514.6896 0.0000 0.0000 22123.0092 -27153.2247 312.6314 -49276.2339 -26973.5722 311.5088 287.0405 310.3363 310855.4027 21.7111 21.8120 PRESSURE: 47534000 974.671 9.13062 20.9439 9.13062 221.361 243.743 20.9439 243.743 -248.851 GPRESSURE: 47534000 954.101 -285.602 -26.5413 -296.924 204.887 343.801 2.03439 351.384 -144.134 PRESSAVG: 47534000 35.6894 2.30829 29.696 2.30829 -31.9781 1.37853 29.696 1.37853 25.3951 GPRESSAVG: 47534000 37.8637 0.136238 29.9827 4.12902 -32.8028 2.31438 29.0993 -0.728874 23.2949 TIMING: 47534000 CPU: 55781, 0.00844733/step Wall: 55781, 0.00844733/step, 5.78642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47534000 1816.8143 10288.5915 6757.7413 83.2265 -67770.5642 -574.8631 0.0000 0.0000 21982.0029 -27417.0509 310.6388 -49399.0538 -27233.9882 310.0674 315.7269 338.2845 310862.7327 9.7022 9.4519 PRESSURE: 47534500 478.363 -181.86 -126.736 -181.86 141.99 -227.529 -126.736 -227.529 -368.326 GPRESSURE: 47534500 316.66 -137.732 -147.222 -141.193 193.855 -79.2291 -177.778 -408.105 -205.399 PRESSAVG: 47534500 -2.60162 -1.72731 10.9729 -1.72731 -50.102 2.3783 10.9729 2.3783 29.5035 GPRESSAVG: 47534500 -2.15163 -2.87303 9.64956 -0.659935 -50.6746 2.74863 11.4061 1.62145 29.751 TIMING: 47534500 CPU: 55785.2, 0.00845973/step Wall: 55785.2, 0.00845973/step, 5.79374 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47534500 1893.4311 10279.1499 6817.8677 81.9667 -67599.1747 -792.2536 0.0000 0.0000 21925.0318 -27393.9811 309.8337 -49319.0130 -27230.8720 309.5245 84.0088 101.7051 309767.2280 -7.7334 -7.6917 LDB: ============= START OF LOAD BALANCING ============== 55789.2 LDB: ============== END OF LOAD BALANCING =============== 55789.2 LDB: =============== DONE WITH MIGRATION ================ 55789.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55789.5 LDB: Largest compute 754 load 0.042608 is 14.2% of average load 0.299407 LDB: Average compute 0.010260 is 3.4% of average load 0.299407 LDB: TIME 55789.5 LOAD: AVG 0.299407 MAX 0.325114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55789.5 LOAD: AVG 0.299407 MAX 0.325114 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55789.5 LOAD: AVG 0.299407 MAX 0.315276 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55789.5 LDB: =============== DONE WITH MIGRATION ================ 55789.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47535000 WRITING COORDINATES TO RESTART FILE AT STEP 47535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47535000 80.3002 -388.618 189.624 -388.618 462.448 -434.043 189.624 -434.043 365.538 GPRESSURE: 47535000 115.224 -416.064 214.671 -350.535 470.134 -465.937 127.032 -388.718 414.236 PRESSAVG: 47535000 -49.5475 36.4311 -3.15038 36.4311 38.594 -18.6038 -3.15038 -18.6038 9.31348 GPRESSAVG: 47535000 -49.2158 37.9235 -2.61335 38.0776 39.1815 -18.002 -3.61462 -16.0188 9.16348 TIMING: 47535000 CPU: 55789.5, 0.0085492/step Wall: 55789.5, 0.0085492/step, 5.85383 hours remaining, 3852.328125 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: 47535000 1907.7686 10473.2273 6804.7809 88.9113 -67934.4512 -571.5018 0.0000 0.0000 21859.9658 -27371.2991 308.9142 -49231.2648 -27196.8275 310.4899 302.7618 333.1981 309835.6744 -0.5467 -0.2903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47535000 PRESSURE: 47535500 -194.381 121.693 -320.589 121.693 -844.762 -351.244 -320.589 -351.244 4.98621 GPRESSURE: 47535500 -35.3544 54.7719 -419.749 110.04 -787.938 -423.73 -198.855 -424.634 -87.1941 PRESSAVG: 47535500 108.956 58.0213 2.90184 58.0213 -70.4497 -45.0201 2.90184 -45.0201 30.1703 GPRESSAVG: 47535500 108.102 57.1747 4.47339 57.6958 -70.5633 -45.7256 3.81842 -43.1163 30.2145 TIMING: 47535500 CPU: 55793.8, 0.00852811/step Wall: 55793.8, 0.00852811/step, 5.8382 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47535500 1875.1179 10342.4427 6828.8604 79.6722 -67430.0650 -744.5362 0.0000 0.0000 21777.9964 -27270.5115 307.7559 -49048.5079 -27097.3574 311.1598 -344.7187 -303.4955 311658.8506 22.8923 22.5842 PRESSURE: 47536000 -318.394 277.166 6.92693 277.166 445.735 184.869 6.92693 184.869 326.926 GPRESSURE: 47536000 -236.749 420.71 62.3955 252.146 455.576 255.908 -36.5936 187.415 223.986 PRESSAVG: 47536000 48.8238 -13.9559 -1.22032 -13.9559 -30.3316 -8.12787 -1.22032 -8.12787 27.636 GPRESSAVG: 47536000 49.5387 -14.1974 -1.21142 -13.0926 -30.4389 -5.63862 -2.96053 -9.15623 27.0736 TIMING: 47536000 CPU: 55798, 0.00848178/step Wall: 55798, 0.00848178/step, 5.80531 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47536000 1848.3181 10320.8099 6836.1493 74.4106 -67655.7248 -679.7800 0.0000 0.0000 22041.9174 -27213.8995 311.4855 -49255.8169 -27031.2281 310.6651 151.4223 147.6046 311207.4672 15.3761 15.3911 LDB: ============= START OF LOAD BALANCING ============== 55802.8 LDB: ============== END OF LOAD BALANCING =============== 55802.8 LDB: =============== DONE WITH MIGRATION ================ 55802.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55803.1 LDB: Largest compute 754 load 0.043932 is 14.7% of average load 0.299376 LDB: Average compute 0.010239 is 3.4% of average load 0.299376 LDB: TIME 55803.1 LOAD: AVG 0.299376 MAX 0.322911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55803.1 LOAD: AVG 0.299376 MAX 0.322911 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55803.2 LOAD: AVG 0.299376 MAX 0.315712 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55803.2 LDB: =============== DONE WITH MIGRATION ================ 55803.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47536500 -502.957 219.641 73.3653 219.641 157.014 125.116 73.3653 125.116 233.716 GPRESSURE: 47536500 -376.876 272.282 -139.013 253.016 4.35802 110.112 144.773 142.223 365.038 PRESSAVG: 47536500 85.5283 -8.95294 -21.8219 -8.95294 -68.0261 -6.11547 -21.8219 -6.11547 12.206 GPRESSAVG: 47536500 83.3941 -8.84159 -20.1637 -9.82725 -68.8334 -7.4526 -20.3162 -5.73085 12.5585 TIMING: 47536500 CPU: 55802.3, 0.00853095/step Wall: 55802.3, 0.00853095/step, 5.83778 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47536500 1833.1969 10252.5293 6851.7519 78.6905 -67534.8143 -668.1583 0.0000 0.0000 21929.2677 -27257.5362 309.8936 -49186.8039 -27079.6347 309.9836 -37.4092 -2.4933 311294.0919 9.9027 9.0397 PRESSURE: 47537000 -466.814 -104.575 58.1514 -104.575 94.8049 115.763 58.1514 115.763 117.225 GPRESSURE: 47537000 -471.482 -185.819 46.0195 -154.182 -27.0935 358.502 106.208 254.272 249.566 PRESSAVG: 47537000 -26.1817 -5.4875 26.8755 -5.4875 14.8897 -11.6857 26.8755 -11.6857 -10.7298 GPRESSAVG: 47537000 -25.7365 -4.37617 27.7119 -7.07066 14.3292 -11.6252 28.0241 -11.858 -11.6735 TIMING: 47537000 CPU: 55806.5, 0.00853152/step Wall: 55806.5, 0.00853152/step, 5.83698 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47537000 1850.2828 10341.4428 6892.3001 79.8178 -67823.3584 -540.9221 0.0000 0.0000 21939.4130 -27261.0240 310.0369 -49200.4369 -27088.3744 310.3193 -84.9280 -83.0031 312352.4069 -7.3406 -7.6936 PRESSURE: 47537500 -257.933 31.1182 148.41 31.1182 229.753 -170.21 148.41 -170.21 -53.2447 GPRESSURE: 47537500 -251.498 38.9909 15.4474 115.276 164.943 -99.7397 179.619 -157.142 1.8831 PRESSAVG: 47537500 16.2703 -37.7693 -48.6104 -37.7693 -61.0181 -15.2314 -48.6104 -15.2314 -14.4307 GPRESSAVG: 47537500 18.0653 -39.0246 -46.7123 -37.9288 -62.4845 -17.4795 -49.8811 -15.216 -13.2319 TIMING: 47537500 CPU: 55810.8, 0.00852725/step Wall: 55810.8, 0.00852725/step, 5.83287 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47537500 1848.1828 10164.0301 6806.6753 95.7547 -67693.7767 -448.0448 0.0000 0.0000 21857.2787 -27369.8998 308.8762 -49227.1785 -27197.0587 310.8059 -27.1413 -28.2242 312613.3530 -19.7262 -19.2170 LDB: ============= START OF LOAD BALANCING ============== 55816.4 LDB: ============== END OF LOAD BALANCING =============== 55816.4 LDB: =============== DONE WITH MIGRATION ================ 55816.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55816.8 LDB: Largest compute 952 load 0.042061 is 14.1% of average load 0.299102 LDB: Average compute 0.010158 is 3.4% of average load 0.299102 LDB: TIME 55816.8 LOAD: AVG 0.299102 MAX 0.324225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55816.8 LOAD: AVG 0.299102 MAX 0.324225 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55816.8 LOAD: AVG 0.299102 MAX 0.315324 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55816.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55816.8 PRESSURE: 47538000 390.27 -465.386 -142.155 -465.386 34.1591 51.7057 -142.155 51.7057 -212.618 GPRESSURE: 47538000 267.031 -414.4 -149.927 -262.896 4.47455 -132.808 -163.801 -308.41 19.7465 PRESSAVG: 47538000 -13.1675 -16.4106 20.1411 -16.4106 17.8024 18.167 20.1411 18.167 -21.3184 GPRESSAVG: 47538000 -13.8908 -16.3793 19.3965 -15.5567 19.8762 18.5717 21.0957 19.1646 -20.979 TIMING: 47538000 CPU: 55815.1, 0.00854433/step Wall: 55815.1, 0.00854433/step, 5.84337 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47538000 1882.6089 10439.3457 6810.7441 80.0043 -68000.5603 -373.0785 0.0000 0.0000 21913.6113 -27247.3244 309.6723 -49160.9357 -27066.2057 310.7519 70.6036 97.0841 311947.5278 -5.5612 -4.9979 PRESSURE: 47538500 -681.979 -123.104 15.314 -123.104 -102.845 21.2346 15.314 21.2346 216.526 GPRESSURE: 47538500 -777.173 -218.452 7.29164 -109.28 -18.0454 111.517 -110.082 -103.487 235.501 PRESSAVG: 47538500 -12.9998 -33.8793 23.6509 -33.8793 71.7495 19.7109 23.6509 19.7109 34.4178 GPRESSAVG: 47538500 -11.9282 -35.9938 23.559 -33.7387 70.512 19.0471 26.6697 18.9564 34.6391 TIMING: 47538500 CPU: 55819.3, 0.00848197/step Wall: 55819.3, 0.00848197/step, 5.79955 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47538500 1843.7894 10344.7153 6880.1061 77.4331 -67796.5321 -519.3186 0.0000 0.0000 21685.7850 -27484.0218 306.4528 -49169.8068 -27311.2091 309.7914 -189.4327 -186.5724 311530.4790 31.0558 31.0743 PRESSURE: 47539000 94.5897 -422.455 -194.041 -422.455 -21.0205 -147.17 -194.041 -147.17 -270.516 GPRESSURE: 47539000 180.449 -411.48 -202.772 -203.118 50.513 -72.8051 75.6861 -30.8358 -417.341 PRESSAVG: 47539000 -27.6535 -73.1867 19.3376 -73.1867 24.6402 37.1699 19.3376 37.1699 -16.423 GPRESSAVG: 47539000 -28.0497 -74.1595 18.734 -74.6179 25.1782 34.2628 21.388 34.765 -16.9746 TIMING: 47539000 CPU: 55823.6, 0.0085488/step Wall: 55823.6, 0.0085488/step, 5.84405 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47539000 1906.0912 10293.0349 6816.9342 81.5976 -67556.5844 -674.8008 0.0000 0.0000 21841.5921 -27292.1352 308.6546 -49133.7273 -27115.2123 309.7000 -65.6489 -62.1262 310759.2534 -6.4788 -6.6154 PRESSURE: 47539500 -531.555 -28.0011 -135.718 -28.0011 -102.336 -559.424 -135.718 -559.424 53.5637 GPRESSURE: 47539500 -389.465 -115.79 -68.9598 -31.2668 -87.336 -594.645 -248.418 -360.143 -38.044 PRESSAVG: 47539500 14.6432 -69.2227 -45.9061 -69.2227 -1.52041 2.09343 -45.9061 2.09343 -23.7208 GPRESSAVG: 47539500 14.8199 -67.1082 -43.3433 -69.4328 -0.575984 3.15947 -47.6959 2.56138 -23.4458 TIMING: 47539500 CPU: 55827.9, 0.00853612/step Wall: 55827.9, 0.00853612/step, 5.8342 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47539500 1906.0878 10309.1118 6838.4345 86.8229 -67874.8514 -557.3006 0.0000 0.0000 22083.9011 -27207.7938 312.0788 -49291.6949 -27034.5467 310.4139 -193.4424 -171.6151 311518.0541 -3.5327 -3.0673 LDB: ============= START OF LOAD BALANCING ============== 55830.1 LDB: ============== END OF LOAD BALANCING =============== 55830.1 LDB: =============== DONE WITH MIGRATION ================ 55830.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55830.4 LDB: Largest compute 952 load 0.045034 is 15.1% of average load 0.297855 LDB: Average compute 0.010189 is 3.4% of average load 0.297855 LDB: TIME 55830.4 LOAD: AVG 0.297855 MAX 0.323133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55830.4 LOAD: AVG 0.297855 MAX 0.323133 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55830.4 LOAD: AVG 0.297855 MAX 0.313482 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55830.4 LDB: =============== DONE WITH MIGRATION ================ 55830.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47540000 WRITING COORDINATES TO RESTART FILE AT STEP 47540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47540000 380.478 -220.406 -108.513 -220.406 282.878 286.543 -108.513 286.543 -370.335 GPRESSURE: 47540000 302.344 -214.63 -49.9676 -136.496 362.394 62.0284 -190.574 351.278 -393.327 PRESSAVG: 47540000 -18.6015 -41.269 -9.23781 -41.269 -21.472 8.13463 -9.23781 8.13463 -9.36832 GPRESSAVG: 47540000 -19.9565 -40.913 -11.4488 -38.9806 -21.3218 9.74754 -6.78606 7.18032 -9.81624 TIMING: 47540000 CPU: 55832.1, 0.00848862/step Wall: 55832.1, 0.00848862/step, 5.80056 hours remaining, 3852.328125 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: 47540000 1902.4269 10315.4455 6824.1483 90.3835 -67981.6142 -530.2822 0.0000 0.0000 22013.6106 -27365.8815 311.0854 -49379.4922 -27194.9399 311.3191 97.6738 90.4705 311916.1210 -16.4806 -17.0315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47540000 PRESSURE: 47540500 538.772 -442.152 361.695 -442.152 302.574 3.72166 361.695 3.72166 75.7607 GPRESSURE: 47540500 801.325 -361.698 238.101 -421.145 175.635 -28.3725 390.734 -42.4751 -13.3939 PRESSAVG: 47540500 10.8711 -76.0751 29.5181 -76.0751 55.3914 -2.12582 29.5181 -2.12582 -2.64556 GPRESSAVG: 47540500 12.6613 -72.7909 29.4735 -76.8284 55.779 -2.44586 27.7343 -2.39097 -2.66256 TIMING: 47540500 CPU: 55836.3, 0.00848197/step Wall: 55836.3, 0.00848197/step, 5.79483 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47540500 1870.7923 10227.7791 6910.1020 81.3007 -68415.4291 -276.9763 0.0000 0.0000 22079.8187 -27522.6126 312.0211 -49602.4313 -27348.3796 309.6614 305.7022 321.1884 310390.4836 21.2057 21.9259 PRESSURE: 47541000 -371.64 -246.873 -203.543 -246.873 -176.834 141.237 -203.543 141.237 -292.185 GPRESSURE: 47541000 -256.004 -226.708 -61.8625 -118.107 -254.352 224.071 -178.563 29.3513 -265.697 PRESSAVG: 47541000 -17.068 -69.728 15.7827 -69.728 -21.7476 -25.2505 15.7827 -25.2505 15.9676 GPRESSAVG: 47541000 -18.3259 -68.1837 16.255 -69.8354 -21.1645 -26.6163 15.6008 -26.6777 17.423 TIMING: 47541000 CPU: 55840.6, 0.00854057/step Wall: 55840.6, 0.00854057/step, 5.83368 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47541000 1875.7603 10407.5627 6848.7584 77.6680 -67755.8762 -687.6331 0.0000 0.0000 22076.6485 -27157.1114 311.9763 -49233.7599 -26980.6092 310.2002 -280.2195 -258.6841 311813.1405 -7.6160 -7.3558 LDB: ============= START OF LOAD BALANCING ============== 55843.7 LDB: ============== END OF LOAD BALANCING =============== 55843.7 LDB: =============== DONE WITH MIGRATION ================ 55843.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55844 LDB: Largest compute 952 load 0.043359 is 14.5% of average load 0.298604 LDB: Average compute 0.010194 is 3.4% of average load 0.298604 LDB: TIME 55844 LOAD: AVG 0.298604 MAX 0.331879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55844 LOAD: AVG 0.298604 MAX 0.331879 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55844.1 LOAD: AVG 0.298604 MAX 0.314954 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55844.1 LDB: =============== DONE WITH MIGRATION ================ 55844.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47541500 -145.046 -53.7585 -156.387 -53.7585 -444.124 -195.174 -156.387 -195.174 -17.7451 GPRESSURE: 47541500 -289.808 -90.8564 -175.596 -89.845 -346.121 -229.119 -247.566 -286.722 142.533 PRESSAVG: 47541500 28.4916 50.8323 -8.03643 50.8323 -17.371 -5.72573 -8.03643 -5.72573 12.2269 GPRESSAVG: 47541500 26.6651 50.0495 -5.53584 48.9286 -16.5199 -6.87292 -6.35531 -4.42905 13.5889 TIMING: 47541500 CPU: 55844.9, 0.0085861/step Wall: 55844.9, 0.0085861/step, 5.86359 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47541500 1899.3206 10211.2603 6852.1900 80.6059 -67653.1730 -728.0763 0.0000 0.0000 22045.9958 -27291.8767 311.5431 -49337.8725 -27119.1068 311.0447 -202.3051 -164.4655 311355.8560 7.7825 7.9114 PRESSURE: 47542000 197.316 -38.0291 202.62 -38.0291 -136.213 -61.535 202.62 -61.535 568.191 GPRESSURE: 47542000 194.179 107.826 220.157 91.9187 -65.1307 31.054 246.222 91.072 585.42 PRESSAVG: 47542000 109.791 8.23707 -32.4632 8.23707 -66.3099 -31.529 -32.4632 -31.529 21.4151 GPRESSAVG: 47542000 111.869 8.54721 -33.7321 7.92093 -66.5933 -30.9189 -32.6845 -31.9677 21.2778 TIMING: 47542000 CPU: 55849.2, 0.00849718/step Wall: 55849.2, 0.00849717/step, 5.80168 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47542000 1834.6515 10413.7420 6775.4238 85.8689 -67780.3062 -586.3897 0.0000 0.0000 22004.8906 -27252.1190 310.9622 -49257.0096 -27088.0631 310.3931 209.7643 238.1563 309603.9521 21.6320 22.1846 PRESSURE: 47542500 -215.944 -130.53 -235.19 -130.53 131.928 61.9536 -235.19 61.9536 -1468.5 GPRESSURE: 47542500 -111.352 177.057 -308.811 -227.086 -139.855 -86.0712 -18.1299 109.202 -1255.12 PRESSAVG: 47542500 37.2829 88.8364 -45.1633 88.8364 -79.6838 -69.1985 -45.1633 -69.1985 -1.15746 GPRESSAVG: 47542500 38.7861 87.8746 -47.2044 88.9771 -78.5125 -68.2829 -44.8603 -66.364 -1.91077 TIMING: 47542500 CPU: 55853.4, 0.00854091/step Wall: 55853.4, 0.00854091/step, 5.83036 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47542500 1879.9733 10391.3154 6818.4204 88.5818 -67764.0518 -681.7985 0.0000 0.0000 22151.3218 -27116.2375 313.0315 -49267.5593 -26939.8103 310.8242 -517.5037 -502.1091 311225.8320 -14.5194 -13.8791 LDB: ============= START OF LOAD BALANCING ============== 55857.4 LDB: ============== END OF LOAD BALANCING =============== 55857.4 LDB: =============== DONE WITH MIGRATION ================ 55857.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55857.7 LDB: Largest compute 952 load 0.040365 is 13.4% of average load 0.300664 LDB: Average compute 0.010232 is 3.4% of average load 0.300664 LDB: TIME 55857.7 LOAD: AVG 0.300664 MAX 0.32655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55857.7 LOAD: AVG 0.300664 MAX 0.32655 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55857.7 LOAD: AVG 0.300664 MAX 0.316466 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55857.7 LDB: =============== DONE WITH MIGRATION ================ 55857.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47543000 -329.318 69.487 90.5185 69.487 444.658 122.53 90.5185 122.53 212.742 GPRESSURE: 47543000 -332.935 -104.503 176.085 168.112 369.559 101.454 250.855 283.542 355.636 PRESSAVG: 47543000 -1.33287 -5.8146 -1.31458 -5.8146 -5.70425 -22.4094 -1.31458 -22.4094 29.9278 GPRESSAVG: 47543000 -1.09437 -6.34856 -0.714159 -4.54618 -6.55522 -20.4951 -1.92586 -23.0286 29.4292 TIMING: 47543000 CPU: 55857.7, 0.00854383/step Wall: 55857.7, 0.00854383/step, 5.83116 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47543000 1830.5681 10457.0853 6769.4204 79.0201 -67840.7141 -557.6809 0.0000 0.0000 22068.2978 -27194.0031 311.8583 -49262.3009 -27027.1488 311.1235 109.3608 130.7530 311465.1984 7.6302 7.2599 PRESSURE: 47543500 -64.8977 -149.857 -153.39 -149.857 -304.173 131.131 -153.39 131.131 -233.75 GPRESSURE: 47543500 -41.3166 -25.2323 -136.009 -157.083 -320.24 226.004 -182.155 83.1033 -183.722 PRESSAVG: 47543500 -29.1376 18.9161 72.1749 18.9161 23.0943 -29.4016 72.1749 -29.4016 33.4749 GPRESSAVG: 47543500 -27.8742 19.7397 71.0371 18.2387 20.9836 -27.4355 73.707 -30.0987 32.4575 TIMING: 47543500 CPU: 55861.9, 0.00849437/step Wall: 55861.9, 0.00849438/step, 5.79623 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47543500 1872.2178 10349.4894 6823.0232 84.2953 -67712.7505 -629.9397 0.0000 0.0000 21977.2463 -27236.4181 310.5716 -49213.6644 -27064.7134 311.0067 -200.9402 -181.7594 310606.7519 9.1439 8.5223 PRESSURE: 47544000 447.297 -500.45 441.435 -500.45 -105.477 246.226 441.435 246.226 -314.702 GPRESSURE: 47544000 472.088 -365.241 471.56 -428.784 13.2954 333.498 553.814 239.507 -421.214 PRESSAVG: 47544000 53.6499 -5.10834 4.14093 -5.10834 -49.1191 -31.1089 4.14093 -31.1089 21.7218 GPRESSAVG: 47544000 52.3566 -7.20096 5.6184 -5.46991 -49.954 -30.9916 2.69731 -29.5892 20.6417 TIMING: 47544000 CPU: 55866.2, 0.00847534/step Wall: 55866.2, 0.00847534/step, 5.78207 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47544000 1873.3327 10300.3014 6838.0725 81.9311 -67774.8865 -628.0223 0.0000 0.0000 21950.6373 -27358.6339 310.1955 -49309.2712 -27188.1955 310.2277 9.0394 21.3900 310800.9265 8.7509 7.6815 LDB: ============= START OF LOAD BALANCING ============== 55871 LDB: ============== END OF LOAD BALANCING =============== 55871 LDB: =============== DONE WITH MIGRATION ================ 55871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55871.3 LDB: Largest compute 94 load 0.042361 is 14.1% of average load 0.299865 LDB: Average compute 0.010241 is 3.4% of average load 0.299865 LDB: TIME 55871.3 LOAD: AVG 0.299865 MAX 0.325685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55871.3 LOAD: AVG 0.299865 MAX 0.325685 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55871.3 LOAD: AVG 0.299865 MAX 0.315601 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55871.3 LDB: =============== DONE WITH MIGRATION ================ 55871.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47544500 -126.529 -7.57765 80.2743 -7.57765 99.881 -159.633 80.2743 -159.633 -470.266 GPRESSURE: 47544500 -39.8624 -42.6246 59.3687 15.6459 61.6448 -161.791 170.689 15.0681 -404.272 PRESSAVG: 47544500 -58.1665 -16.5566 19.7698 -16.5566 -34.7559 -60.6924 19.7698 -60.6924 -3.62328 GPRESSAVG: 47544500 -56.9711 -16.1467 20.0069 -14.4824 -33.9484 -59.923 17.6813 -58.343 -3.78323 TIMING: 47544500 CPU: 55870.5, 0.00855811/step Wall: 55870.5, 0.00855811/step, 5.83735 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47544500 1845.0212 10388.8652 6875.7854 91.6289 -68007.4888 -503.1162 0.0000 0.0000 21918.3402 -27390.9642 309.7391 -49309.3043 -27222.5945 311.2058 -165.6380 -127.4964 310639.2816 -32.1819 -31.5676 PRESSURE: 47545000 -537.919 6.28863 -489.689 6.28863 -777.228 -282.841 -489.689 -282.841 -601.814 GPRESSURE: 47545000 -747.763 90.0575 -197.893 23.4049 -591.724 -348.312 -339.952 -203.354 -578.988 PRESSAVG: 47545000 -41.281 -23.7188 21.3417 -23.7188 32.4597 -37.8862 21.3417 -37.8862 0.173078 GPRESSAVG: 47545000 -40.9716 -23.4559 22.2779 -23.6661 33.1795 -38.1873 23.5733 -40.4306 -0.0176743 TIMING: 47545000 CPU: 55874.7, 0.00854041/step Wall: 55874.7, 0.0085404/step, 5.82408 hours remaining, 3852.328125 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: 47545000 1843.7151 10345.3359 6872.9854 83.2526 -67902.4153 -581.9655 0.0000 0.0000 22119.5290 -27219.5628 312.5822 -49339.0919 -27047.6657 309.6333 -638.9867 -639.4916 312002.7469 -2.8827 -2.6033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47545000 WRITING COORDINATES TO DCD FILE AT STEP 47545000 WRITING COORDINATES TO RESTART FILE AT STEP 47545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47545500 -444.601 253.694 125.286 253.694 198.379 52.7362 125.286 52.7362 22.7669 GPRESSURE: 47545500 -233.853 378.372 128.99 227.332 80.8335 258.318 -117.544 126.284 -1.41241 PRESSAVG: 47545500 -25.1056 -4.44876 6.55012 -4.44876 26.7859 -17.0144 6.55012 -17.0144 4.44781 GPRESSAVG: 47545500 -23.5494 -3.60727 4.3617 -1.21519 26.6464 -16.7277 6.54795 -16.3798 2.67186 TIMING: 47545500 CPU: 55879, 0.00857975/step Wall: 55879, 0.00857975/step, 5.84972 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47545500 1843.9644 10286.8508 6855.2712 80.0402 -67838.2785 -536.9779 0.0000 0.0000 21992.9703 -27316.1595 310.7938 -49309.1298 -27134.6034 309.6807 -74.4849 -51.4774 311257.6048 2.0427 1.9229 LDB: ============= START OF LOAD BALANCING ============== 55884.6 LDB: ============== END OF LOAD BALANCING =============== 55884.6 LDB: =============== DONE WITH MIGRATION ================ 55884.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55885 LDB: Largest compute 754 load 0.042121 is 14.1% of average load 0.299140 LDB: Average compute 0.010207 is 3.4% of average load 0.299140 LDB: TIME 55885 LOAD: AVG 0.29914 MAX 0.317837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55885 LOAD: AVG 0.29914 MAX 0.317837 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55885 LOAD: AVG 0.29914 MAX 0.315058 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55885 LDB: =============== DONE WITH MIGRATION ================ 55885 Info: useSync: 1 useProxySync: 0 PRESSURE: 47546000 -253.104 40.1839 -269.241 40.1839 -500.374 -168.413 -269.241 -168.413 -3.65957 GPRESSURE: 47546000 -96.7405 -73.6293 -275.336 20.9796 -513.858 -57.4744 -287.459 -117.303 -79.7182 PRESSAVG: 47546000 8.29926 12.0088 -17.5375 12.0088 -6.86758 -70.4537 -17.5375 -70.4537 12.6495 GPRESSAVG: 47546000 7.91909 9.62364 -16.3484 10.9712 -5.04564 -69.4034 -17.9802 -70.0269 12.8532 TIMING: 47546000 CPU: 55883.3, 0.00851778/step Wall: 55883.3, 0.00851778/step, 5.80628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47546000 1832.8644 10285.7851 6885.0932 88.5595 -67550.3019 -742.7231 0.0000 0.0000 22053.1004 -27147.6224 311.6435 -49200.7228 -26970.1267 310.4328 -252.3792 -230.1056 311725.7509 4.6937 5.2422 PRESSURE: 47546500 329.217 -100.546 -137.576 -100.546 -242.096 -32.3244 -137.576 -32.3244 285.695 GPRESSURE: 47546500 294.053 -194.443 -182.447 -59.8444 54.2448 -56.0897 79.9223 -14.2299 -0.411865 PRESSAVG: 47546500 -55.7642 -55.8678 2.66984 -55.8678 84.4013 -45.6143 2.66984 -45.6143 11.1024 GPRESSAVG: 47546500 -56.4161 -53.5388 2.33456 -56.2347 85.2135 -47.9498 3.10683 -44.7688 12.677 TIMING: 47546500 CPU: 55887.5, 0.00851733/step Wall: 55887.5, 0.00851734/step, 5.8048 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47546500 1869.0735 10420.1075 6830.5677 77.4786 -67731.1813 -692.0226 0.0000 0.0000 22132.3609 -27093.6158 312.7636 -49225.9767 -26933.2190 310.3838 124.2717 115.9619 309421.8348 13.2465 13.8248 PRESSURE: 47547000 382.051 -62.2033 -233.94 -62.2033 -114.856 -201.957 -233.94 -201.957 -73.5942 GPRESSURE: 47547000 312.184 -147.551 -240.168 -41.6253 -30.2229 -180.509 -186.678 -227.664 -21.8276 PRESSAVG: 47547000 -25.2978 -44.3137 44.9188 -44.3137 -18.8625 -132.435 44.9188 -132.435 -10.9174 GPRESSAVG: 47547000 -23.0353 -41.9844 43.9725 -44.1671 -20.4155 -132.795 47.0661 -131.322 -13.2728 TIMING: 47547000 CPU: 55891.8, 0.00847733/step Wall: 55891.8, 0.00847733/step, 5.77636 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47547000 1867.6321 10401.6933 6867.2469 78.8577 -67985.6669 -368.9347 0.0000 0.0000 21869.9474 -27269.2243 309.0553 -49139.1717 -27096.2533 310.6285 64.5338 86.7112 310740.3651 -18.3592 -18.9079 PRESSURE: 47547500 451.03 -239.272 8.33525 -239.272 -85.0789 -329.636 8.33525 -329.636 621.613 GPRESSURE: 47547500 538.982 19.5903 -15.405 -138.705 -28.4172 -40.5253 169.886 -457.804 613.432 PRESSAVG: 47547500 -0.846962 -29.4091 26.7523 -29.4091 26.6181 -39.8512 26.7523 -39.8512 -20.7472 GPRESSAVG: 47547500 0.277962 -29.317 26.8933 -29.6656 26.4731 -38.4551 25.5961 -39.6071 -22.122 TIMING: 47547500 CPU: 55896, 0.00849417/step Wall: 55896, 0.00849417/step, 5.78666 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47547500 1885.5794 10362.6764 6840.5809 81.9398 -67802.4881 -562.1579 0.0000 0.0000 21774.4764 -27419.3932 307.7061 -49193.8696 -27249.4310 309.8453 329.1880 374.6654 311079.6523 1.6746 1.5430 LDB: ============= START OF LOAD BALANCING ============== 55898.3 LDB: ============== END OF LOAD BALANCING =============== 55898.3 LDB: =============== DONE WITH MIGRATION ================ 55898.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55898.6 LDB: Largest compute 2936 load 0.042846 is 14.3% of average load 0.299686 LDB: Average compute 0.010230 is 3.4% of average load 0.299686 LDB: TIME 55898.6 LOAD: AVG 0.299686 MAX 0.318144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55898.6 LOAD: AVG 0.299686 MAX 0.318144 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55898.6 LOAD: AVG 0.299686 MAX 0.31603 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55898.6 LDB: =============== DONE WITH MIGRATION ================ 55898.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47548000 -274.919 172.441 -221.895 172.441 358.87 -578.949 -221.895 -578.949 225.496 GPRESSURE: 47548000 -160.236 239.856 -186.933 162.797 220.395 -523.871 -186.775 -575.105 301.278 PRESSAVG: 47548000 2.40754 -82.6907 -2.29617 -82.6907 -8.9262 -26.9092 -2.29617 -26.9092 -3.30722 GPRESSAVG: 47548000 0.432994 -85.0016 -3.26945 -80.9826 -7.908 -26.6019 -2.1167 -29.3838 -2.518 TIMING: 47548000 CPU: 55900.3, 0.00854594/step Wall: 55900.3, 0.00854594/step, 5.82073 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47548000 1851.4428 10313.3041 6800.7600 81.2719 -67757.8831 -545.5402 0.0000 0.0000 21841.0719 -27415.5726 308.6472 -49256.6445 -27248.5153 309.4502 103.1491 120.4791 310077.8981 -3.2753 -3.3310 PRESSURE: 47548500 -21.2455 -259.972 321.448 -259.972 165.927 -430.978 321.448 -430.978 54.3686 GPRESSURE: 47548500 39.1699 -312.559 249.795 -515.355 205.626 -405.933 85.479 -379.618 -19.6053 PRESSAVG: 47548500 -15.8049 -24.7321 -57.3282 -24.7321 -20.9011 -1.88701 -57.3282 -1.88701 -29.3018 GPRESSAVG: 47548500 -17.18 -24.8526 -55.6839 -27.8607 -21.5469 -4.60678 -56.3966 -0.938993 -29.3758 TIMING: 47548500 CPU: 55904.6, 0.00853529/step Wall: 55904.6, 0.00853529/step, 5.8123 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47548500 1920.3244 10326.1348 6849.4266 79.4793 -67517.2835 -747.3854 0.0000 0.0000 21804.7118 -27284.5919 308.1334 -49089.3037 -27117.1650 309.9470 66.3501 75.0635 310757.7070 -22.0026 -22.7009 PRESSURE: 47549000 -432.901 269.325 117.738 269.325 263.843 215.007 117.738 215.007 -369.976 GPRESSURE: 47549000 -410.269 190.079 62.0218 228.531 202.258 210.055 -9.73123 231.05 -284.01 PRESSAVG: 47549000 14.5773 -26.2737 10.1428 -26.2737 36.9895 -44.573 10.1428 -44.573 8.39375 GPRESSAVG: 47549000 16.6473 -25.3945 7.50244 -27.5263 35.2225 -44.2045 11.7406 -43.9741 6.10827 TIMING: 47549000 CPU: 55908.9, 0.00857164/step Wall: 55908.9, 0.00857164/step, 5.83586 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47549000 1902.6323 10202.8783 6872.8132 74.1623 -67869.6456 -549.3360 0.0000 0.0000 21954.1608 -27412.3347 310.2453 -49366.4955 -27238.0910 309.4210 -179.6782 -164.0072 311150.5591 19.9868 19.3260 LDB: ============= START OF LOAD BALANCING ============== 55911.9 LDB: ============== END OF LOAD BALANCING =============== 55911.9 LDB: =============== DONE WITH MIGRATION ================ 55911.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55912.3 LDB: Largest compute 952 load 0.040291 is 13.4% of average load 0.299965 LDB: Average compute 0.010250 is 3.4% of average load 0.299965 LDB: TIME 55912.3 LOAD: AVG 0.299965 MAX 0.3235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55912.3 LOAD: AVG 0.299965 MAX 0.3235 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55912.3 LOAD: AVG 0.299965 MAX 0.315676 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55912.3 LDB: =============== DONE WITH MIGRATION ================ 55912.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47549500 -1273.39 -472.157 405.326 -472.157 -284.295 142.157 405.326 142.157 -592.808 GPRESSURE: 47549500 -1127.89 -396.607 446.094 -284.766 -281.974 153.405 142.316 98.8418 -648.69 PRESSAVG: 47549500 -69.1331 0.60897 66.0916 0.60897 -3.85561 63.3831 66.0916 63.3831 -14.7569 GPRESSAVG: 47549500 -70.4685 -1.55151 65.1451 -1.21024 -3.29787 62.5595 65.0968 64.9083 -13.9074 TIMING: 47549500 CPU: 55913.1, 0.00853699/step Wall: 55913.1, 0.00853699/step, 5.81108 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47549500 1910.9558 10304.2161 6867.8526 79.5366 -67498.7365 -793.6281 0.0000 0.0000 21906.4884 -27223.3151 309.5716 -49129.8035 -27042.7393 309.2887 -716.8307 -686.1839 311422.3430 -29.2485 -29.2246 PRESSURE: 47550000 265.494 -129.746 -106.794 -129.746 -300.157 66.3076 -106.794 66.3076 650.713 GPRESSURE: 47550000 140.432 -171.903 -131.567 -196.962 -114.818 88.636 -76.7531 161.302 600.802 PRESSAVG: 47550000 7.72587 -0.877338 -7.68497 -0.877338 38.8663 58.9902 -7.68497 58.9902 -7.76852 GPRESSAVG: 47550000 6.41527 -0.686215 -7.2661 -1.71263 39.8667 61.2911 -9.63787 55.8213 -8.90203 TIMING: 47550000 CPU: 55917.4, 0.00855864/step Wall: 55917.4, 0.00855864/step, 5.82463 hours remaining, 3852.328125 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: 47550000 1861.2337 10398.4034 6847.7651 82.7646 -67893.5664 -466.1875 0.0000 0.0000 21870.2533 -27299.3338 309.0596 -49169.5871 -27129.6806 311.0320 205.3501 208.8053 310385.8580 12.9412 12.4600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47550000 WRITING COORDINATES TO DCD FILE AT STEP 47550000 WRITING COORDINATES TO RESTART FILE AT STEP 47550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47550500 -413.745 -63.9504 232.867 -63.9504 -216.959 9.16532 232.867 9.16532 -321.304 GPRESSURE: 47550500 -242.053 -140.251 325.213 154.727 -243.616 81.6932 64.4322 153.229 -430.163 PRESSAVG: 47550500 45.3868 -22.5854 -7.22532 -22.5854 10.5401 27.4967 -7.22532 27.4967 7.09775 GPRESSAVG: 47550500 44.9193 -21.1985 -6.77871 -26.0077 9.00668 26.4951 -7.08248 26.5371 6.21996 TIMING: 47550500 CPU: 55921.7, 0.00849769/step Wall: 55921.7, 0.00849769/step, 5.78197 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47550500 1799.0120 10255.9418 6833.1648 81.3072 -67892.9691 -650.5820 0.0000 0.0000 21900.5136 -27673.6117 309.4872 -49574.1253 -27496.4755 308.8811 -317.3358 -305.2773 309779.1271 21.0082 20.0487 LDB: ============= START OF LOAD BALANCING ============== 55925.6 LDB: ============== END OF LOAD BALANCING =============== 55925.6 LDB: =============== DONE WITH MIGRATION ================ 55925.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55925.9 LDB: Largest compute 952 load 0.038134 is 12.7% of average load 0.299141 LDB: Average compute 0.010246 is 3.4% of average load 0.299141 LDB: TIME 55925.9 LOAD: AVG 0.299141 MAX 0.326296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55925.9 LOAD: AVG 0.299141 MAX 0.326296 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55925.9 LOAD: AVG 0.299141 MAX 0.315393 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55925.9 LDB: =============== DONE WITH MIGRATION ================ 55925.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47551000 -175.057 -65.3751 247.343 -65.3751 -186.105 -224.914 247.343 -224.914 -355.821 GPRESSURE: 47551000 -138.048 -79.1517 267.927 -249.562 -144.376 -179.949 233.036 -395.558 -385.943 PRESSAVG: 47551000 21.7031 3.71376 -2.83754 3.71376 17.5947 -6.06786 -2.83754 -6.06786 8.34639 GPRESSAVG: 47551000 22.2346 2.25543 -2.0783 4.8477 16.3947 -6.75524 -3.3283 -6.43585 7.5431 TIMING: 47551000 CPU: 55925.9, 0.00859374/step Wall: 55925.9, 0.00859374/step, 5.84613 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47551000 1904.6647 10338.2743 6825.6298 89.5306 -68015.3174 -670.3663 0.0000 0.0000 21910.7363 -27616.8481 309.6317 -49527.5843 -27443.9572 308.6699 -238.9943 -222.7894 309037.0075 15.8814 15.3908 PRESSURE: 47551500 257.171 134.68 140.559 134.68 -478.605 105.003 140.559 105.003 322.464 GPRESSURE: 47551500 123.461 362.401 159.532 6.87653 -355.049 151.818 222.519 75.919 398.966 PRESSAVG: 47551500 30.7518 10.84 10.0119 10.84 -26.5071 -8.58038 10.0119 -8.58038 12.7785 GPRESSAVG: 47551500 29.3809 13.4302 11.0501 9.53797 -26.6693 -7.01779 10.0353 -8.65225 12.7738 TIMING: 47551500 CPU: 55930.2, 0.00851664/step Wall: 55930.2, 0.00851664/step, 5.7925 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47551500 1877.5137 10405.5563 6837.2927 86.7482 -67846.9446 -475.5605 0.0000 0.0000 21942.7548 -27172.6396 310.0841 -49115.3944 -26997.9261 310.1205 33.6769 55.7927 310973.4392 5.6744 5.1618 PRESSURE: 47552000 343.129 76.1875 -159.693 76.1875 477.576 -464.709 -159.693 -464.709 -294.055 GPRESSURE: 47552000 363.022 180.018 -27.4651 -90.3063 422.476 -596.075 -229.507 -168.636 -260.614 PRESSAVG: 47552000 36.0059 77.1849 4.42763 77.1849 -46.2613 -51.1835 4.42763 -51.1835 6.31612 GPRESSAVG: 47552000 37.01 75.9787 5.75579 78.1145 -46.5455 -52.0243 3.84352 -50.9804 7.52519 TIMING: 47552000 CPU: 55934.5, 0.00857331/step Wall: 55934.5, 0.00857331/step, 5.82985 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47552000 1809.2188 10308.9237 6837.1210 80.9771 -67781.7531 -685.8005 0.0000 0.0000 22005.5620 -27425.7511 310.9717 -49431.3131 -27243.9860 310.2176 175.5501 174.9613 310279.2287 -1.3131 -0.6701 LDB: ============= START OF LOAD BALANCING ============== 55939.3 LDB: ============== END OF LOAD BALANCING =============== 55939.3 LDB: =============== DONE WITH MIGRATION ================ 55939.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55939.6 LDB: Largest compute 952 load 0.040868 is 13.6% of average load 0.300054 LDB: Average compute 0.010229 is 3.4% of average load 0.300054 LDB: TIME 55939.6 LOAD: AVG 0.300054 MAX 0.324316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55939.6 LOAD: AVG 0.300054 MAX 0.324316 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55939.6 LOAD: AVG 0.300054 MAX 0.316465 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55939.6 LDB: =============== DONE WITH MIGRATION ================ 55939.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47552500 384.46 293.375 5.58564 293.375 147.539 167.351 5.58564 167.351 55.6151 GPRESSURE: 47552500 314.452 62.9056 47.7115 153.786 128.449 77.712 103.959 158.147 197.542 PRESSAVG: 47552500 31.7205 -22.8957 45.6227 -22.8957 -34.2304 -119.083 45.6227 -119.083 -6.09915 GPRESSAVG: 47552500 32.7291 -23.6034 45.154 -19.8831 -34.2879 -120.278 46.2599 -116.982 -7.43219 TIMING: 47552500 CPU: 55938.8, 0.00856609/step Wall: 55938.8, 0.00856609/step, 5.82375 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47552500 1871.7286 10281.9729 6903.8436 84.8589 -67784.5968 -696.1794 0.0000 0.0000 21882.0040 -27456.3683 309.2256 -49338.3723 -27297.3487 309.1685 195.8712 213.4811 310026.0287 -2.8697 -2.9970 PRESSURE: 47553000 202.226 -189.925 269.305 -189.925 -388.889 6.6069 269.305 6.6069 -183.789 GPRESSURE: 47553000 187.622 -64.7466 104.186 -132.245 -325.047 70.3854 284.931 87.0066 -72.3637 PRESSAVG: 47553000 -5.21271 18.7988 8.22851 18.7988 -20.8177 9.24876 8.22851 9.24876 4.21793 GPRESSAVG: 47553000 -5.06144 20.7739 7.19939 18.3592 -21.5808 9.71851 7.86879 10.5381 5.36601 TIMING: 47553000 CPU: 55943, 0.00851584/step Wall: 55943, 0.00851584/step, 5.78841 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47553000 1886.4500 10477.0469 6835.4380 86.0178 -67970.4333 -499.5226 0.0000 0.0000 22039.6170 -27145.3862 311.4530 -49185.0032 -26970.5507 310.1678 -123.4838 -69.9296 310671.2884 -7.2708 -7.0921 PRESSURE: 47553500 621.416 139.19 217.397 139.19 156.128 -68.8033 217.397 -68.8033 -269.906 GPRESSURE: 47553500 763.325 217.688 230.344 -47.6995 89.1299 -100.9 194.888 4.61478 -279.848 PRESSAVG: 47553500 7.22263 10.2167 43.0933 10.2167 44.2639 63.3307 43.0933 63.3307 17.0631 GPRESSAVG: 47553500 8.34682 10.1001 42.4018 11.5041 41.9133 60.3078 41.6055 62.1774 16.197 TIMING: 47553500 CPU: 55947.3, 0.00844841/step Wall: 55947.3, 0.00844841/step, 5.7414 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47553500 1889.1793 10402.5529 6852.7631 80.6341 -67737.8390 -634.1539 0.0000 0.0000 22003.3492 -27143.5143 310.9404 -49146.8635 -26960.1903 311.6788 169.2128 190.8688 309869.7693 22.8499 22.1524 LDB: ============= START OF LOAD BALANCING ============== 55952.9 LDB: ============== END OF LOAD BALANCING =============== 55952.9 LDB: =============== DONE WITH MIGRATION ================ 55952.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55953.2 LDB: Largest compute 2937 load 0.038646 is 13.0% of average load 0.296506 LDB: Average compute 0.010224 is 3.4% of average load 0.296506 LDB: TIME 55953.2 LOAD: AVG 0.296506 MAX 0.318944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55953.2 LOAD: AVG 0.296506 MAX 0.318944 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55953.2 LOAD: AVG 0.296506 MAX 0.312765 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55953.2 LDB: =============== DONE WITH MIGRATION ================ 55953.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47554000 92.8576 -138.219 -53.6653 -138.219 239.977 671.935 -53.6653 671.935 -36.3678 GPRESSURE: 47554000 118.976 136.271 -68.5285 -235.811 162.744 529.539 -146.453 602.166 86.1441 PRESSAVG: 47554000 44.5894 -17.8994 25.1475 -17.8994 -37.5636 -35.143 25.1475 -35.143 -14.1832 GPRESSAVG: 47554000 43.8194 -17.9262 24.9088 -18.9037 -36.6933 -36.4762 26.0435 -34.7713 -15.2421 TIMING: 47554000 CPU: 55951.5, 0.00849292/step Wall: 55951.5, 0.00849292/step, 5.77047 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47554000 1891.9386 10428.0559 6842.7923 82.7757 -67946.6624 -622.3382 0.0000 0.0000 22086.4070 -27237.0312 312.1142 -49323.4381 -27071.2386 310.4250 98.8223 122.6212 310307.8516 -2.3858 -2.7054 PRESSURE: 47554500 25.4091 302.879 280.222 302.879 271.35 228.433 280.222 228.433 142.349 GPRESSURE: 47554500 0.467089 163.739 203.525 192.692 331.652 67.1224 218.098 223.791 198.885 PRESSAVG: 47554500 -40.7178 11.0889 -22.1147 11.0889 14.5828 34.138 -22.1147 34.138 -32.2768 GPRESSAVG: 47554500 -39.48 9.90815 -22.4894 10.856 12.6669 34.2951 -20.3328 33.058 -30.6773 TIMING: 47554500 CPU: 55955.8, 0.00850284/step Wall: 55955.8, 0.00850284/step, 5.77603 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47554500 1872.4669 10436.3519 6857.8385 78.9148 -67529.8568 -782.0547 0.0000 0.0000 22100.4001 -26965.9393 312.3119 -49066.3394 -26790.2982 310.2952 146.3694 177.0014 310956.4267 -19.4706 -19.1635 WRITING COORDINATES TO DCD FILE AT STEP 47555000 WRITING COORDINATES TO RESTART FILE AT STEP 47555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47555000 99.3259 -186.666 -44.04 -186.666 -84.6864 -246.697 -44.04 -246.697 -420.495 GPRESSURE: 47555000 175.59 -221.104 -54.08 -150.582 -97.0151 -205.325 -41.622 -263.505 -406.587 PRESSAVG: 47555000 14.7609 -34.5683 11.127 -34.5683 -8.4748 -37.8193 11.127 -37.8193 -10.6297 GPRESSAVG: 47555000 14.973 -32.0281 11.0577 -37.297 -5.88091 -37.7403 8.48036 -37.8343 -10.9181 TIMING: 47555000 CPU: 55960, 0.00855325/step Wall: 55960, 0.00855325/step, 5.80908 hours remaining, 3852.328125 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: 47555000 1850.9983 10323.7404 6919.2066 92.6324 -67250.4691 -912.2301 0.0000 0.0000 21823.6844 -27152.4371 308.4015 -48976.1215 -26982.4830 311.7248 -135.2850 -109.3374 310982.6281 -1.4478 -0.6086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47555000 PRESSURE: 47555500 521.606 22.8487 -400.735 22.8487 431.174 -179.018 -400.735 -179.018 39.2056 GPRESSURE: 47555500 569.52 34.6186 -322.19 183.416 374.233 -232.283 -171.76 -254.203 148.079 PRESSAVG: 47555500 -2.21764 -25.6751 -4.62698 -25.6751 -3.21572 -46.0081 -4.62698 -46.0081 -12.5518 GPRESSAVG: 47555500 -3.65129 -27.8157 -7.02962 -25.4812 -5.58824 -43.6882 -4.52236 -46.8385 -13.4113 TIMING: 47555500 CPU: 55964.3, 0.00862445/step Wall: 55964.3, 0.00862445/step, 5.85624 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47555500 1881.8700 10305.5314 6827.2689 94.1275 -67571.2930 -685.8199 0.0000 0.0000 22090.8429 -27057.4722 312.1769 -49148.3151 -26887.2944 310.2597 330.6620 363.9443 310692.6492 -5.9951 -7.5503 LDB: ============= START OF LOAD BALANCING ============== 55966.6 LDB: ============== END OF LOAD BALANCING =============== 55966.6 LDB: =============== DONE WITH MIGRATION ================ 55966.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55966.9 LDB: Largest compute 952 load 0.041712 is 14.1% of average load 0.296547 LDB: Average compute 0.010220 is 3.4% of average load 0.296547 LDB: TIME 55966.9 LOAD: AVG 0.296547 MAX 0.317317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55966.9 LOAD: AVG 0.296547 MAX 0.317317 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55966.9 LOAD: AVG 0.296547 MAX 0.312503 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55966.9 LDB: =============== DONE WITH MIGRATION ================ 55966.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47556000 -78.1602 -250.987 -283.928 -250.987 598.988 -129.788 -283.928 -129.788 -178.59 GPRESSURE: 47556000 74.2868 -165.855 -420.344 -103.51 652.391 -145.866 -341.278 -15.1896 -232.993 PRESSAVG: 47556000 44.9705 -13.0901 -6.73629 -13.0901 -30.3423 -28.8409 -6.73629 -28.8409 26.4883 GPRESSAVG: 47556000 45.0005 -13.092 -7.75083 -14.1601 -29.0961 -30.4293 -5.61421 -28.9291 26.4702 TIMING: 47556000 CPU: 55968.6, 0.00857143/step Wall: 55968.6, 0.00857143/step, 5.81905 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47556000 1845.0350 10398.9459 6861.2553 95.3318 -67760.1700 -636.2331 0.0000 0.0000 22139.9300 -27055.9051 312.8705 -49195.8351 -26876.4413 311.6080 114.0794 164.5615 310235.6455 13.7055 14.1248 PRESSURE: 47556500 -166.593 -230.794 100.338 -230.794 480.207 434.538 100.338 434.538 47.7398 GPRESSURE: 47556500 -77.274 -82.9115 124.898 -251.055 533.061 370.035 -43.6437 378.625 -65.2291 PRESSAVG: 47556500 58.3216 32.2038 -22.2732 32.2038 -0.757873 42.0314 -22.2732 42.0314 -29.266 GPRESSAVG: 47556500 60.0681 34.6899 -21.6614 31.3331 -0.858451 40.2412 -23.5458 40.2865 -29.8501 TIMING: 47556500 CPU: 55972.9, 0.00847388/step Wall: 55972.9, 0.00847388/step, 5.75165 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47556500 1905.5251 10408.3337 6926.4102 97.1641 -67862.1678 -486.3031 0.0000 0.0000 21913.5682 -27097.4696 309.6717 -49011.0378 -26935.7244 310.6267 120.4511 130.1859 310678.5700 9.4326 9.7865 PRESSURE: 47557000 -81.2078 -126.896 -18.7487 -126.896 335.074 -247.483 -18.7487 -247.483 -205.784 GPRESSURE: 47557000 -35.4248 -77.1784 -42.3402 100.335 367.329 -253.999 -31.7884 -197.984 -261.351 PRESSAVG: 47557000 35.0897 -27.2282 -51.1027 -27.2282 -29.2417 15.1718 -51.1027 15.1718 7.34547 GPRESSAVG: 47557000 33.336 -28.9582 -52.1564 -27.0152 -29.6079 16.8817 -48.8495 16.7245 7.7595 TIMING: 47557000 CPU: 55977.1, 0.00856566/step Wall: 55977.1, 0.00856567/step, 5.81276 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47557000 1882.6217 10416.5333 6782.1484 84.3156 -67689.3819 -683.2453 0.0000 0.0000 22015.2980 -27191.7101 311.1093 -49207.0081 -27023.6486 310.4333 16.0274 23.5179 310423.7659 4.3978 3.8292 LDB: ============= START OF LOAD BALANCING ============== 55980.2 LDB: ============== END OF LOAD BALANCING =============== 55980.2 LDB: =============== DONE WITH MIGRATION ================ 55980.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55980.6 LDB: Largest compute 2937 load 0.042188 is 14.2% of average load 0.296888 LDB: Average compute 0.010204 is 3.4% of average load 0.296888 LDB: TIME 55980.6 LOAD: AVG 0.296888 MAX 0.324991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55980.6 LOAD: AVG 0.296888 MAX 0.324991 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55980.6 LOAD: AVG 0.296888 MAX 0.312321 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55980.6 LDB: =============== DONE WITH MIGRATION ================ 55980.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47557500 112.691 -266.813 -94.1025 -266.813 109.42 -285.601 -94.1025 -285.601 -250.909 GPRESSURE: 47557500 4.872 -370.375 -298.7 -383.038 199.541 -182.161 52.0795 -173.556 -152.019 PRESSAVG: 47557500 -24.9128 -30.1276 -71.7747 -30.1276 -35.9826 8.96538 -71.7747 8.96538 -41.4864 GPRESSAVG: 47557500 -24.7279 -31.0532 -71.2039 -30.0789 -36.4761 10.0808 -71.3059 9.15609 -42.0314 TIMING: 47557500 CPU: 55981.4, 0.00851675/step Wall: 55981.4, 0.00851675/step, 5.77838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47557500 1867.9941 10339.3592 6832.9352 88.4909 -67524.0766 -749.2475 0.0000 0.0000 21811.0751 -27333.4697 308.2233 -49144.5448 -27159.3754 309.8906 -9.5993 17.4647 311815.0787 -34.1272 -34.4118 PRESSURE: 47558000 107.862 265.866 -201.536 265.866 -682.132 -54.6626 -201.536 -54.6626 204.478 GPRESSURE: 47558000 52.7073 53.828 -305.532 23.8739 -527.403 -28.3865 -284.244 -80.8834 95.4514 PRESSAVG: 47558000 30.6442 15.976 -25.5994 15.976 -1.98448 52.0485 -25.5994 52.0485 11.4034 GPRESSAVG: 47558000 29.1113 16.0534 -25.2249 14.5647 -2.78264 50.8098 -27.0037 51.2703 12.605 TIMING: 47558000 CPU: 55985.7, 0.0084869/step Wall: 55985.7, 0.0084869/step, 5.75695 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47558000 1862.4589 10321.7567 6930.3862 79.7598 -67527.5028 -802.4396 0.0000 0.0000 21980.8294 -27154.7513 310.6222 -49135.5807 -26984.6855 309.9254 -123.2638 -126.4148 310859.5559 13.3544 12.9779 PRESSURE: 47558500 -107.02 -366.713 29.3772 -366.713 -86.0975 116.902 29.3772 116.902 456.517 GPRESSURE: 47558500 -72.998 -114.684 239.846 -401.684 6.75017 295.077 -51.598 148.07 375.826 PRESSAVG: 47558500 26.4782 -22.0757 -20.1471 -22.0757 -49.5253 -3.57539 -20.1471 -3.57539 17.6003 GPRESSAVG: 47558500 26.3498 -22.9798 -18.7932 -22.3139 -49.4087 -3.54014 -19.2662 -1.89417 15.6658 TIMING: 47558500 CPU: 55989.9, 0.00846979/step Wall: 55989.9, 0.00846979/step, 5.74417 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47558500 1868.0476 10441.0377 6884.8935 90.0140 -67622.2007 -764.9397 0.0000 0.0000 21993.9081 -27109.2394 310.8070 -49103.1475 -26945.0265 310.4327 87.7998 103.1927 310002.2740 -1.8156 -2.4644 LDB: ============= START OF LOAD BALANCING ============== 55993.8 LDB: ============== END OF LOAD BALANCING =============== 55993.8 LDB: =============== DONE WITH MIGRATION ================ 55993.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55994.1 LDB: Largest compute 754 load 0.039116 is 13.1% of average load 0.298447 LDB: Average compute 0.010214 is 3.4% of average load 0.298447 LDB: TIME 55994.1 LOAD: AVG 0.298447 MAX 0.324085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 55994.2 LOAD: AVG 0.298447 MAX 0.324085 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 55994.2 LOAD: AVG 0.298447 MAX 0.314439 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 55994.2 LDB: =============== DONE WITH MIGRATION ================ 55994.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47559000 -686.063 -137.422 -288.717 -137.422 18.19 -464.533 -288.717 -464.533 150.568 GPRESSURE: 47559000 -520.931 -403.198 -256.652 -45.1873 22.2027 -414.052 -179.659 -518.606 64.0914 PRESSAVG: 47559000 28.7481 24.6775 -71.3163 24.6775 -15.9197 -58.5928 -71.3163 -58.5928 -24.9465 GPRESSAVG: 47559000 26.5034 24.1316 -72.6262 24.9631 -15.3606 -57.7179 -71.0375 -59.6381 -24.0251 TIMING: 47559000 CPU: 55994.1, 0.00846684/step Wall: 55994.1, 0.00846684/step, 5.74099 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47559000 1876.7763 10323.7838 6922.9859 86.1575 -67730.2830 -493.7379 0.0000 0.0000 21786.4986 -27227.8188 307.8760 -49014.3175 -27063.8158 310.6334 -172.4349 -144.8791 309075.4258 -4.0394 -4.2941 PRESSURE: 47559500 -447.102 335.512 14.8039 335.512 -347.421 -236.474 14.8039 -236.474 -43.6452 GPRESSURE: 47559500 -514.189 187.878 -140.73 425.455 -240.333 -293.56 -66.5627 38.4736 -28.6225 PRESSAVG: 47559500 44.7371 37.823 4.13312 37.823 -87.3971 -25.159 4.13312 -25.159 -18.9388 GPRESSAVG: 47559500 44.1472 36.2349 3.59507 37.2799 -86.512 -26.0244 5.2773 -25.9538 -18.5587 TIMING: 47559500 CPU: 55998.3, 0.00837182/step Wall: 55998.3, 0.00837182/step, 5.6754 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47559500 1868.0245 10242.6849 6868.2202 90.3282 -67670.3308 -658.8390 0.0000 0.0000 22073.2183 -27186.6937 311.9278 -49259.9120 -27009.3478 310.3029 -279.3891 -261.0482 311716.3473 -20.5330 -20.3078 WRITING COORDINATES TO DCD FILE AT STEP 47560000 WRITING COORDINATES TO RESTART FILE AT STEP 47560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47560000 358.351 129.713 -222.089 129.713 -298.149 -8.7608 -222.089 -8.7608 500.911 GPRESSURE: 47560000 302.774 128.651 -288.87 29.0144 -105.806 -201.639 -173.372 59.4608 445.333 PRESSAVG: 47560000 59.1765 19.587 14.2691 19.587 -43.2934 1.68903 14.2691 1.68903 -3.49654 GPRESSAVG: 47560000 60.4729 17.0321 14.422 19.6938 -43.1183 0.793328 14.5982 1.01353 -4.58457 TIMING: 47560000 CPU: 56002.5, 0.00842192/step Wall: 56002.5, 0.00842192/step, 5.70819 hours remaining, 3852.328125 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: 47560000 1862.6260 10298.9978 6920.1235 83.9270 -67689.0967 -618.0992 0.0000 0.0000 21889.6311 -27251.8906 309.3334 -49141.5217 -27077.4021 310.4483 187.0376 214.1000 310852.3925 4.1289 4.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47560000 LDB: ============= START OF LOAD BALANCING ============== 56007.3 LDB: ============== END OF LOAD BALANCING =============== 56007.3 LDB: =============== DONE WITH MIGRATION ================ 56007.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56007.6 LDB: Largest compute 952 load 0.041466 is 13.9% of average load 0.297951 LDB: Average compute 0.010238 is 3.4% of average load 0.297951 LDB: TIME 56007.6 LOAD: AVG 0.297951 MAX 0.318081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56007.6 LOAD: AVG 0.297951 MAX 0.318081 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56007.6 LOAD: AVG 0.297951 MAX 0.313972 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56007.6 LDB: =============== DONE WITH MIGRATION ================ 56007.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47560500 35.5392 306.177 -102.892 306.177 -207.438 -367.757 -102.892 -367.757 -292.862 GPRESSURE: 47560500 101.099 234.257 -178.444 206.912 -98.1499 -164.319 -104.179 -469.244 -429.483 PRESSAVG: 47560500 -18.1798 -5.4293 -38.7639 -5.4293 31.1075 -22.0859 -38.7639 -22.0859 19.4452 GPRESSAVG: 47560500 -19.0354 -5.54964 -38.17 -5.34195 32.2344 -23.1428 -39.1707 -22.653 19.5485 TIMING: 47560500 CPU: 56006.7, 0.00844529/step Wall: 56006.7, 0.00844529/step, 5.72286 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47560500 1857.4618 10356.2705 6812.1424 77.3212 -67619.5070 -740.6676 0.0000 0.0000 21934.4319 -27322.5467 309.9665 -49256.9786 -27136.4662 309.7031 -154.9203 -142.1781 311130.9283 10.7910 10.9158 PRESSURE: 47561000 -437.862 -146.417 -391.202 -146.417 191.682 -35.7662 -391.202 -35.7662 -50.8716 GPRESSURE: 47561000 -396.35 -135.548 -422.18 -236.638 132.157 -173.05 -237.708 -40.9804 90.9772 PRESSAVG: 47561000 -5.32727 16.0718 19.7763 16.0718 2.84597 -74.1714 19.7763 -74.1714 21.2408 GPRESSAVG: 47561000 -3.45051 16.2681 20.8568 17.4073 3.67408 -75.284 16.1849 -74.1873 18.5975 TIMING: 47561000 CPU: 56010.9, 0.00839482/step Wall: 56010.9, 0.00839482/step, 5.68749 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47561000 1877.6560 10333.0490 6919.7072 70.5027 -67484.5473 -692.4967 0.0000 0.0000 21748.4624 -27227.6666 307.3385 -48976.1291 -27060.5263 309.6840 -99.0175 -57.7388 310793.3553 6.2532 6.2737 PRESSURE: 47561500 -191.431 171.641 -141.674 171.641 338.735 -99.0319 -141.674 -99.0319 360.834 GPRESSURE: 47561500 -300.507 19.9561 -27.1328 128.829 448.693 -112.385 -252.351 -199.733 383.9 PRESSAVG: 47561500 23.388 28.0122 16.0865 28.0122 -29.326 -101.172 16.0865 -101.172 -22.104 GPRESSAVG: 47561500 22.6982 26.9515 16.1025 27.9463 -29.6036 -100.273 15.6713 -100.86 -23.1932 TIMING: 47561500 CPU: 56015.1, 0.00841533/step Wall: 56015.1, 0.00841532/step, 5.70021 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47561500 1866.6013 10467.2838 6912.9449 73.6910 -67525.7748 -731.1545 0.0000 0.0000 22053.5304 -26882.8779 311.6496 -48936.4083 -26710.1053 310.2191 169.3793 177.3620 311276.5303 -9.3474 -10.0328 LDB: ============= START OF LOAD BALANCING ============== 56020.7 LDB: ============== END OF LOAD BALANCING =============== 56020.7 LDB: =============== DONE WITH MIGRATION ================ 56020.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56021.1 LDB: Largest compute 952 load 0.040987 is 13.8% of average load 0.297791 LDB: Average compute 0.010236 is 3.4% of average load 0.297791 LDB: TIME 56021.1 LOAD: AVG 0.297791 MAX 0.32638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56021.1 LOAD: AVG 0.297791 MAX 0.32638 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56021.1 LOAD: AVG 0.297791 MAX 0.313943 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56021.1 LDB: =============== DONE WITH MIGRATION ================ 56021.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47562000 26.3111 -353.309 -93.5387 -353.309 126.121 48.4644 -93.5387 48.4644 -178.223 GPRESSURE: 47562000 -17.8696 -367.791 3.04218 -210.79 248.917 174.009 -96.3508 -38.5936 -143.744 PRESSAVG: 47562000 -1.90402 -29.9087 13.8918 -29.9087 38.9223 -79.7887 13.8918 -79.7887 32.2042 GPRESSAVG: 47562000 -2.32979 -28.8746 14.9652 -28.8787 39.5602 -79.7556 14.2996 -78.8071 31.787 TIMING: 47562000 CPU: 56019.4, 0.00846463/step Wall: 56019.4, 0.00846463/step, 5.73244 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47562000 1840.4483 10328.7382 6899.9887 84.0559 -67767.7596 -583.5251 0.0000 0.0000 22003.1189 -27194.9347 310.9372 -49198.0536 -27021.1784 311.1957 -8.5968 29.1009 310071.0279 23.0741 23.0058 PRESSURE: 47562500 -184.052 86.8166 89.3146 86.8166 -491.498 361.63 89.3146 361.63 -75.2144 GPRESSURE: 47562500 -95.4345 54.5995 78.0977 124.959 -493.525 322.809 -104.012 377.099 -43.4846 PRESSAVG: 47562500 31.6418 70.7626 -25.2708 70.7626 -37.5586 -73.3544 -25.2708 -73.3544 20.1879 GPRESSAVG: 47562500 32.3584 72.0194 -23.7462 70.3848 -37.7948 -73.0693 -25.5584 -74.772 19.5892 TIMING: 47562500 CPU: 56023.6, 0.00841193/step Wall: 56023.6, 0.00841192/step, 5.69557 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47562500 1826.1745 10328.9418 6879.4713 79.6049 -67695.8433 -724.6151 0.0000 0.0000 21998.9870 -27307.2788 310.8788 -49306.2659 -27132.1626 311.2671 -250.2547 -210.8147 309945.6135 4.7570 4.7176 PRESSURE: 47563000 -502.557 -15.1641 1.77581 -15.1641 -464.967 308.098 1.77581 308.098 46.8617 GPRESSURE: 47563000 -355.025 -98.0537 44.312 75.5663 -473.33 199.337 -141.413 271.797 -86.0362 PRESSAVG: 47563000 77.7226 -43.5422 50.9859 -43.5422 -64.7692 -47.4589 50.9859 -47.4589 -5.94722 GPRESSAVG: 47563000 77.392 -42.9645 49.589 -43.6657 -62.0622 -46.6424 51.0489 -44.9297 -7.38253 TIMING: 47563000 CPU: 56027.8, 0.00838697/step Wall: 56027.8, 0.00838697/step, 5.67751 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47563000 1871.2470 10268.0672 6828.3537 88.3909 -67991.4565 -462.8394 0.0000 0.0000 21863.9731 -27534.2639 308.9708 -49398.2370 -27362.1502 309.3993 -306.8874 -304.7969 311797.1445 2.3354 2.6491 PRESSURE: 47563500 351.733 214.763 430.232 214.763 168.22 -304.635 430.232 -304.635 17.9598 GPRESSURE: 47563500 460.392 -61.1808 477.414 201.392 85.2117 -201.368 203.489 -155.242 84.7637 PRESSAVG: 47563500 102.733 46.8579 -13.2511 46.8579 -51.4456 12.3358 -13.2511 12.3358 -4.99696 GPRESSAVG: 47563500 101.044 47.4352 -14.7385 48.5478 -52.1066 9.64808 -13.3975 10.4561 -4.35459 TIMING: 47563500 CPU: 56032, 0.00851401/step Wall: 56032, 0.00851401/step, 5.76233 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47563500 1870.1421 10277.1353 6889.8136 77.5233 -68016.0138 -536.8537 0.0000 0.0000 22137.9729 -27300.2802 312.8429 -49438.2532 -27126.6246 309.9507 179.3043 210.1226 309532.5818 15.4300 14.8610 LDB: ============= START OF LOAD BALANCING ============== 56034.3 LDB: ============== END OF LOAD BALANCING =============== 56034.3 LDB: =============== DONE WITH MIGRATION ================ 56034.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56034.6 LDB: Largest compute 128 load 0.039695 is 13.3% of average load 0.298246 LDB: Average compute 0.010261 is 3.4% of average load 0.298246 LDB: TIME 56034.6 LOAD: AVG 0.298246 MAX 0.320723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56034.6 LOAD: AVG 0.298246 MAX 0.320723 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56034.6 LOAD: AVG 0.298246 MAX 0.314435 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56034.6 LDB: =============== DONE WITH MIGRATION ================ 56034.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47564000 200.87 104.375 -64.4826 104.375 -115.326 356.215 -64.4826 356.215 347.87 GPRESSURE: 47564000 272.245 31.0383 49.84 85.7694 -37.1965 84.9847 -250.577 476.289 228.23 PRESSAVG: 47564000 43.1982 23.6456 -25.924 23.6456 -119.179 -9.83521 -25.924 -9.83521 0.867005 GPRESSAVG: 47564000 45.2026 23.7076 -27.7608 26.2431 -119.137 -9.79281 -25.6337 -7.71975 1.70231 TIMING: 47564000 CPU: 56036.3, 0.0084565/step Wall: 56036.3, 0.0084565/step, 5.72223 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47564000 1837.4776 10520.3332 6801.8754 82.7431 -67773.5246 -637.2997 0.0000 0.0000 22031.7946 -27136.6003 311.3424 -49168.3949 -26969.8698 311.0910 144.4711 154.4260 311030.0164 -25.0378 -24.0775 PRESSURE: 47564500 -531.17 142.201 95.1007 142.201 -269.1 -561.229 95.1007 -561.229 793.189 GPRESSURE: 47564500 -436.458 -95.3456 -125.096 37.9559 -158.35 -454.982 208.891 -491.488 560.443 PRESSAVG: 47564500 90.2453 -0.856451 -13.6417 -0.856451 -11.8148 98.1283 -13.6417 98.1283 30.5714 GPRESSAVG: 47564500 90.7222 1.10773 -14.6559 -1.99431 -11.7399 98.5906 -14.4378 98.9486 28.0585 TIMING: 47564500 CPU: 56040.5, 0.0084122/step Wall: 56040.5, 0.0084122/step, 5.69108 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47564500 1882.2376 10441.6763 6848.4250 81.6472 -67876.0356 -617.5780 0.0000 0.0000 21769.9394 -27469.6882 307.6420 -49239.6276 -27301.1616 310.3080 -2.3602 -11.4551 310697.0120 36.3340 35.6803 PRESSURE: 47565000 117.517 71.2167 -348.887 71.2167 -708.481 136.846 -348.887 136.846 -288.334 GPRESSURE: 47565000 154.528 64.0177 -282.456 190.936 -777.897 138.054 -399.386 94.6142 -251.054 PRESSAVG: 47565000 59.2557 35.2783 -68.0548 35.2783 -50.0842 61.2182 -68.0548 61.2182 -21.8948 GPRESSAVG: 47565000 60.4614 33.4583 -67.1111 34.3931 -49.2014 61.2852 -68.7583 59.0149 -19.3759 TIMING: 47565000 CPU: 56044.7, 0.00848234/step Wall: 56044.7, 0.00848234/step, 5.73736 hours remaining, 3852.328125 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: 47565000 1842.1361 10268.6885 6904.9300 72.9675 -68128.3243 -586.4445 0.0000 0.0000 21984.5365 -27641.5102 310.6746 -49626.0467 -27470.7919 308.5043 -293.0991 -291.4744 310081.3336 -4.2411 -2.7053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47565000 WRITING COORDINATES TO DCD FILE AT STEP 47565000 WRITING COORDINATES TO RESTART FILE AT STEP 47565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47565000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 56047.8 LDB: ============== END OF LOAD BALANCING =============== 56047.8 LDB: =============== DONE WITH MIGRATION ================ 56047.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56048.1 LDB: Largest compute 754 load 0.041404 is 13.8% of average load 0.299306 LDB: Average compute 0.010265 is 3.4% of average load 0.299306 LDB: TIME 56048.1 LOAD: AVG 0.299306 MAX 0.321038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56048.1 LOAD: AVG 0.299306 MAX 0.321038 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56048.1 LOAD: AVG 0.299306 MAX 0.315695 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56048.1 LDB: =============== DONE WITH MIGRATION ================ 56048.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47565500 414.619 450.856 31.0471 450.856 -145.421 -298.716 31.0471 -298.716 74.5897 GPRESSURE: 47565500 457.899 290.712 128.394 441.273 -132.115 -237.849 -77.4029 -205.022 54.4894 PRESSAVG: 47565500 51.545 5.56498 -30.5011 5.56498 -56.8177 24.8237 -30.5011 24.8237 -38.2378 GPRESSAVG: 47565500 52.4427 5.19919 -31.1899 5.90508 -56.0144 25.6789 -30.6358 22.9207 -39.2719 TIMING: 47565500 CPU: 56049, 0.00852725/step Wall: 56049, 0.00852725/step, 5.76656 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47565500 1830.1382 10357.7134 6843.3687 76.4738 -68117.7423 -499.6549 0.0000 0.0000 21633.3523 -27876.3509 305.7118 -49509.7031 -27702.1820 308.3701 114.5960 126.7578 310965.3176 -14.5035 -14.2812 PRESSURE: 47566000 -253.774 64.3931 -74.9612 64.3931 -209.369 156.931 -74.9612 156.931 135.007 GPRESSURE: 47566000 -146.698 81.9236 -18.3315 43.4564 -129.351 147.995 -181.408 49.7433 105.126 PRESSAVG: 47566000 70.0464 -49.7847 -49.9331 -49.7847 -101.237 15.6688 -49.9331 15.6688 -10.7477 GPRESSAVG: 47566000 68.6148 -48.7989 -48.4126 -51.3565 -101.037 15.0441 -50.9656 17.3472 -12.0972 TIMING: 47566000 CPU: 56053.2, 0.00848293/step Wall: 56053.2, 0.00848293/step, 5.73541 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47566000 1868.5190 10303.6110 6845.7238 79.4893 -67953.5932 -604.6388 0.0000 0.0000 21676.5668 -27784.3220 306.3225 -49460.8889 -27612.9573 306.9295 -109.3788 -56.9742 309927.8994 -13.9795 -14.8397 PRESSURE: 47566500 -317.53 12.3458 -239.075 12.3458 -234.865 182.625 -239.075 182.625 -176.555 GPRESSURE: 47566500 -306.373 41.9967 -50.2317 276.705 -230.857 358.262 43.0598 156.863 -267.907 PRESSAVG: 47566500 18.7296 66.5959 36.1707 66.5959 -64.8093 40.4703 36.1707 40.4703 3.02245 GPRESSAVG: 47566500 21.2487 67.4401 33.6277 65.9907 -62.5951 41.6388 35.7213 41.7855 -0.0328321 TIMING: 47566500 CPU: 56057.5, 0.00854784/step Wall: 56057.5, 0.00854784/step, 5.7781 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47566500 1805.5190 10270.9721 6894.9558 75.8236 -67754.2166 -786.5403 0.0000 0.0000 21942.1804 -27551.3060 310.0760 -49493.4864 -27375.6451 308.7058 -242.9834 -268.3788 310112.6621 -14.3524 -13.7931 LDB: ============= START OF LOAD BALANCING ============== 56061.4 LDB: ============== END OF LOAD BALANCING =============== 56061.4 LDB: =============== DONE WITH MIGRATION ================ 56061.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56061.8 LDB: Largest compute 754 load 0.042641 is 14.2% of average load 0.301310 LDB: Average compute 0.010265 is 3.4% of average load 0.301310 LDB: TIME 56061.8 LOAD: AVG 0.30131 MAX 0.325593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56061.8 LOAD: AVG 0.30131 MAX 0.325593 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56061.8 LOAD: AVG 0.30131 MAX 0.317702 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56061.8 LDB: =============== DONE WITH MIGRATION ================ 56061.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47567000 722.214 -116.038 -330.753 -116.038 1116.76 309.766 -330.753 309.766 42.0626 GPRESSURE: 47567000 730.937 -95.8621 -315.896 20.6401 1013.29 341.092 -368.292 336.83 139.205 PRESSAVG: 47567000 4.28072 63.6084 31.6757 63.6084 3.73059 24.7188 31.6757 24.7188 12.8967 GPRESSAVG: 47567000 6.27524 61.6094 32.1387 63.1308 3.40289 23.01 31.9206 24.7577 13.7848 TIMING: 47567000 CPU: 56061.8, 0.00857188/step Wall: 56061.8, 0.00857188/step, 5.79316 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47567000 1825.2981 10355.3281 6850.9822 86.3170 -67940.2081 -583.8991 0.0000 0.0000 21736.8690 -27669.3128 307.1747 -49406.1818 -27497.3071 309.4153 627.0127 627.8097 310928.8087 6.9693 7.8210 PRESSURE: 47567500 504.418 176.741 -309.096 176.741 667.525 350.953 -309.096 350.953 325.983 GPRESSURE: 47567500 500.81 183.522 -306.508 291.4 851.759 375.051 -352.713 330.611 239.396 PRESSAVG: 47567500 -27.3682 101.194 -15.9209 101.194 38.755 10.4596 -15.9209 10.4596 15.7937 GPRESSAVG: 47567500 -26.6673 103.234 -14.6912 101.101 37.6169 11.0765 -17.5885 13.8664 16.3031 TIMING: 47567500 CPU: 56066, 0.00851373/step Wall: 56066, 0.00851372/step, 5.75268 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47567500 1825.4400 10287.0206 6837.2738 79.2286 -67955.4925 -587.7632 0.0000 0.0000 21932.0685 -27582.2242 309.9331 -49514.2927 -27404.2841 309.2792 499.3085 530.6550 309331.1637 9.0601 9.0842 PRESSURE: 47568000 -128.424 -38.5521 171.539 -38.5521 -172.04 -195.574 171.539 -195.574 -33.7722 GPRESSURE: 47568000 -88.6273 81.6898 206.813 -61.1012 -87.0867 -202.261 -97.0931 -3.00746 -110.202 PRESSAVG: 47568000 -23.7273 6.48682 -6.37133 6.48682 41.8236 -14.7815 -6.37133 -14.7815 -29.5697 GPRESSAVG: 47568000 -22.003 5.13254 -7.51301 3.61442 43.9245 -15.4501 -5.38888 -14.962 -30.3721 TIMING: 47568000 CPU: 56070.3, 0.00853681/step Wall: 56070.3, 0.00853681/step, 5.76709 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47568000 1829.1340 10337.1382 6881.7033 71.2845 -67560.6806 -870.5736 0.0000 0.0000 21819.5892 -27492.4049 308.3436 -49311.9941 -27326.7201 309.0900 -111.4122 -95.3054 310720.5837 -3.8245 -2.8168 LDB: ============= START OF LOAD BALANCING ============== 56075.1 LDB: ============== END OF LOAD BALANCING =============== 56075.1 LDB: =============== DONE WITH MIGRATION ================ 56075.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56075.4 LDB: Largest compute 2945 load 0.041557 is 13.8% of average load 0.302226 LDB: Average compute 0.010308 is 3.4% of average load 0.302226 LDB: TIME 56075.5 LOAD: AVG 0.302226 MAX 0.323843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56075.5 LOAD: AVG 0.302226 MAX 0.323843 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56075.5 LOAD: AVG 0.302226 MAX 0.318739 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56075.5 LDB: =============== DONE WITH MIGRATION ================ 56075.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47568500 149.718 -202.146 18.7822 -202.146 -91.5246 94.7408 18.7822 94.7408 -208.035 GPRESSURE: 47568500 141.473 -139.953 -122.312 -93.7438 -109.327 -12.6767 67.5388 192.493 -108.816 PRESSAVG: 47568500 -1.08375 26.015 -12.9696 26.015 62.1983 112.831 -12.9696 112.831 -4.72713 GPRESSAVG: 47568500 -1.79094 26.9227 -12.8064 25.1602 61.949 112.096 -13.0242 113.743 -4.75448 TIMING: 47568500 CPU: 56074.6, 0.00859631/step Wall: 56074.6, 0.00859631/step, 5.80609 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47568500 1899.4904 10356.0636 6906.2486 82.8496 -67820.6037 -592.6987 0.0000 0.0000 21892.1249 -27276.5254 309.3687 -49168.6504 -27108.4385 310.5202 -49.9473 -25.5569 308852.6591 18.7958 18.4679 PRESSURE: 47569000 146.52 -50.4256 -194.332 -50.4256 -666.327 -86.9091 -194.332 -86.9091 247.724 GPRESSURE: 47569000 115.725 -57.1839 -182.33 -119.68 -523.903 -152.346 -89.779 -32.1434 169.463 PRESSAVG: 47569000 61.4087 13.3826 50.586 13.3826 -18.9825 80.5964 50.586 80.5964 -28.4477 GPRESSAVG: 47569000 62.9117 15.4863 49.3167 13.7426 -22.2592 81.2939 50.8619 80.8986 -29.1902 TIMING: 47569000 CPU: 56078.9, 0.00856082/step Wall: 56078.9, 0.00856082/step, 5.78093 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47569000 1860.3867 10290.1354 6920.5740 89.0171 -67912.2143 -715.4365 0.0000 0.0000 21869.5199 -27598.0179 309.0492 -49467.5377 -27423.3657 310.0265 -90.6943 -79.5718 310311.4144 4.6595 3.8208 PRESSURE: 47569500 -177.632 103.24 -518.85 103.24 -344.511 -41.1198 -518.85 -41.1198 306.28 GPRESSURE: 47569500 26.2353 173.151 -482.577 178.407 -288.47 -58.5714 -509.82 -36.9497 183.988 PRESSAVG: 47569500 -17.039 62.9387 25.8014 62.9387 26.4606 52.0618 25.8014 52.0618 -26.5548 GPRESSAVG: 47569500 -16.3805 64.0652 27.5437 63.798 27.6257 53.4888 25.5853 51.135 -27.3606 TIMING: 47569500 CPU: 56083.1, 0.00846831/step Wall: 56083.1, 0.00846831/step, 5.71729 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47569500 1857.8619 10288.1568 6865.0455 79.3140 -67793.2130 -636.8921 0.0000 0.0000 22005.7113 -27334.0156 310.9738 -49339.7270 -27155.9356 309.7937 -71.9546 -26.0823 311071.8747 -5.7111 -5.3718 LDB: ============= START OF LOAD BALANCING ============== 56088.8 LDB: ============== END OF LOAD BALANCING =============== 56088.8 LDB: =============== DONE WITH MIGRATION ================ 56088.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56089.1 LDB: Largest compute 754 load 0.043153 is 14.4% of average load 0.300307 LDB: Average compute 0.010262 is 3.4% of average load 0.300307 LDB: TIME 56089.1 LOAD: AVG 0.300307 MAX 0.326785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56089.1 LOAD: AVG 0.300307 MAX 0.326785 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56089.1 LOAD: AVG 0.300307 MAX 0.3161 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56089.1 LDB: =============== DONE WITH MIGRATION ================ 56089.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47570000 WRITING COORDINATES TO RESTART FILE AT STEP 47570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47570000 125.575 466.013 345.572 466.013 -257.454 -213.801 345.572 -213.801 -360.786 GPRESSURE: 47570000 183.146 507.238 427.124 391.589 -175.003 -54.4589 52.4913 -356.558 -447.129 PRESSAVG: 47570000 74.7136 -10.4049 -57.932 -10.4049 -54.7405 -54.6473 -57.932 -54.6473 -0.161554 GPRESSAVG: 47570000 74.427 -11.5943 -59.6698 -9.90323 -53.2129 -53.4973 -59.1195 -52.2678 0.42868 TIMING: 47570000 CPU: 56087.4, 0.00860385/step Wall: 56087.4, 0.00860385/step, 5.8076 hours remaining, 3852.328125 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: 47570000 1880.6634 10428.1603 6859.6969 86.4359 -67806.9877 -706.8406 0.0000 0.0000 21967.0228 -27291.8490 310.4271 -49258.8718 -27117.5901 310.7382 -164.2218 -146.3289 310308.6049 6.6039 7.2143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47570000 PRESSURE: 47570500 55.8676 -9.84917 -71.1104 -9.84917 -164.602 -274.316 -71.1104 -274.316 202.915 GPRESSURE: 47570500 6.91345 -69.6613 27.7339 75.1783 -165.799 -294.023 -137.393 -241.615 295.267 PRESSAVG: 47570500 44.378 35.7624 -22.36 35.7624 -65.8148 -87.5471 -22.36 -87.5471 -13.2849 GPRESSAVG: 47570500 45.6255 35.5816 -22.1816 36.8041 -65.2583 -87.2671 -20.9238 -87.0619 -14.4551 TIMING: 47570500 CPU: 56091.7, 0.00859222/step Wall: 56091.7, 0.00859222/step, 5.79855 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47570500 1928.8745 10319.9583 6893.2846 77.1483 -67852.5169 -617.6104 0.0000 0.0000 21959.7168 -27291.1448 310.3238 -49250.8616 -27121.8811 311.3461 31.3936 45.4604 309864.7219 -11.5739 -11.3627 PRESSURE: 47571000 245.415 -162.218 115.159 -162.218 81.9441 600.51 115.159 600.51 -182.363 GPRESSURE: 47571000 296.985 -57.9149 114.093 -117.673 114.381 364.503 -87.2394 749.06 -190.047 PRESSAVG: 47571000 141.079 17.9072 -6.62916 17.9072 -120.42 69.1834 -6.62916 69.1834 -2.95665 GPRESSAVG: 47571000 140.169 19.6987 -5.39781 15.7458 -120.214 70.2989 -4.72305 69.2459 -2.8117 TIMING: 47571000 CPU: 56096, 0.00851716/step Wall: 56096, 0.00851716/step, 5.74672 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47571000 1849.6854 10403.3001 6862.2979 87.3248 -68131.0667 -574.1402 0.0000 0.0000 21855.3061 -27647.2927 308.8484 -49502.5988 -27481.4522 309.5799 48.3322 73.7733 309844.2013 5.9008 5.7144 PRESSURE: 47571500 312.664 36.3647 -173.253 36.3647 395.553 -204.107 -173.253 -204.107 -48.3277 GPRESSURE: 47571500 269.781 -162.488 -97.025 10.8941 354.094 -350.574 -231.57 -349.019 50.0234 PRESSAVG: 47571500 68.7683 100.977 -11.596 100.977 -88.8946 -35.9415 -11.596 -35.9415 -0.51267 GPRESSAVG: 47571500 69.7072 98.7413 -11.3198 98.1205 -87.3659 -34.7045 -12.9403 -37.7444 1.36491 TIMING: 47571500 CPU: 56100.2, 0.008549/step Wall: 56100.2, 0.008549/step, 5.76701 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47571500 1807.5645 10389.9122 6841.3330 84.0973 -67794.0541 -695.1504 0.0000 0.0000 21839.4400 -27526.8575 308.6242 -49366.2975 -27357.0858 308.0509 219.9632 224.6326 311194.0505 -6.8797 -5.4312 LDB: ============= START OF LOAD BALANCING ============== 56102.5 LDB: ============== END OF LOAD BALANCING =============== 56102.5 LDB: =============== DONE WITH MIGRATION ================ 56102.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56102.8 LDB: Largest compute 754 load 0.042458 is 14.2% of average load 0.299150 LDB: Average compute 0.010246 is 3.4% of average load 0.299150 LDB: TIME 56102.8 LOAD: AVG 0.29915 MAX 0.327334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56102.8 LOAD: AVG 0.29915 MAX 0.327334 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56102.8 LOAD: AVG 0.29915 MAX 0.314833 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56102.8 LDB: =============== DONE WITH MIGRATION ================ 56102.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47572000 188.673 -180.045 497.935 -180.045 444.168 267.529 497.935 267.529 -49.3333 GPRESSURE: 47572000 180.596 -76.9891 585.812 -126.105 399.462 92.3503 479.411 239.172 21.6928 PRESSAVG: 47572000 14.6483 44.0093 -76.0001 44.0093 26.2663 -65.8729 -76.0001 -65.8729 -16.6659 GPRESSAVG: 47572000 14.598 43.0941 -74.6141 45.9833 26.7546 -67.2098 -77.0489 -66.6229 -16.3994 TIMING: 47572000 CPU: 56104.5, 0.00856724/step Wall: 56104.5, 0.00856724/step, 5.77813 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47572000 1908.2129 10307.7054 6872.0715 80.9185 -67978.3193 -492.2201 0.0000 0.0000 22028.6961 -27272.9350 311.2986 -49301.6311 -27095.8798 309.6181 194.5027 200.5836 310216.2824 8.0829 8.3177 PRESSURE: 47572500 338.384 430.733 -39.6062 430.733 -456.694 -229.896 -39.6062 -229.896 -464.978 GPRESSURE: 47572500 290.502 104.176 67.8377 391.736 -407.496 -416.876 136.447 -99.1979 -412.417 PRESSAVG: 47572500 82.787 19.1075 1.65782 19.1075 -28.7245 -6.00835 1.65782 -6.00835 29.1184 GPRESSAVG: 47572500 81.347 17.9392 -1.1865 18.1087 -28.8983 -6.07783 2.36458 -7.18189 29.0679 TIMING: 47572500 CPU: 56108.8, 0.00850876/step Wall: 56108.8, 0.00850876/step, 5.73751 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47572500 1835.2413 10320.5205 6798.3746 92.1395 -67813.9466 -527.6740 0.0000 0.0000 22135.8430 -27159.5018 312.8128 -49295.3448 -26978.6448 311.5513 -194.4291 -176.4703 311199.9166 27.7270 27.1722 PRESSURE: 47573000 82.9533 370.568 81.1074 370.568 73.7503 -283.847 81.1074 -283.847 393.16 GPRESSURE: 47573000 196.377 193.937 20.2417 349.357 175.591 -329.209 79.398 -368.435 290.931 PRESSAVG: 47573000 99.1235 34.1078 -23.5574 34.1078 -93.5314 0.467194 -23.5574 0.467194 31.3535 GPRESSAVG: 47573000 100.387 35.9416 -20.382 34.4145 -92.4114 1.95958 -24.2857 -1.11788 29.9652 TIMING: 47573000 CPU: 56113.1, 0.00854782/step Wall: 56113.1, 0.00854782/step, 5.76266 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47573000 1814.4487 10451.4147 6833.2192 84.4064 -67906.6264 -486.7236 0.0000 0.0000 21970.8906 -27238.9705 310.4817 -49209.8611 -27072.9496 310.6390 183.2880 220.9664 311114.4703 12.3152 12.6469 LDB: ============= START OF LOAD BALANCING ============== 56116.1 LDB: ============== END OF LOAD BALANCING =============== 56116.1 LDB: =============== DONE WITH MIGRATION ================ 56116.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56116.5 LDB: Largest compute 754 load 0.042389 is 14.1% of average load 0.299701 LDB: Average compute 0.010221 is 3.4% of average load 0.299701 LDB: TIME 56116.5 LOAD: AVG 0.299701 MAX 0.323891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56116.5 LOAD: AVG 0.299701 MAX 0.323891 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56116.5 LOAD: AVG 0.299701 MAX 0.31594 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56116.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56116.5 PRESSURE: 47573500 -1139.27 253.017 215.632 253.017 -865.346 -172.883 215.632 -172.883 85.7531 GPRESSURE: 47573500 -1156 455.636 304.51 240.77 -720.405 -276.465 201.463 -89.0546 12.3068 PRESSAVG: 47573500 20.4152 69.7528 -24.9084 69.7528 -24.9057 21.448 -24.9084 21.448 -9.03518 GPRESSAVG: 47573500 21.2841 71.4363 -27.1771 68.9739 -25.7155 21.9595 -19.5509 21.8034 -9.03024 TIMING: 47573500 CPU: 56117.3, 0.00857423/step Wall: 56117.3, 0.00857423/step, 5.77927 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47573500 1859.8099 10263.5797 6885.1416 71.7555 -67307.2329 -913.8441 0.0000 0.0000 22075.8753 -27064.9151 311.9653 -49140.7904 -26886.0150 311.1416 -639.6216 -621.3648 310796.9109 -4.5085 -4.4872 PRESSURE: 47574000 787.128 -65.6579 335.341 -65.6579 448.018 -442.788 335.341 -442.788 361.923 GPRESSURE: 47574000 782.44 -26.2347 163.225 89.5262 408.352 -515.353 129.865 -380.432 499.834 PRESSAVG: 47574000 6.57064 10.2269 -14.992 10.2269 -19.3138 4.01708 -14.992 4.01708 22.2174 GPRESSAVG: 47574000 7.17523 9.29061 -16.0696 9.05823 -20.2274 2.91084 -16.6095 6.22424 22.6185 TIMING: 47574000 CPU: 56121.6, 0.00853642/step Wall: 56121.6, 0.00853642/step, 5.7526 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47574000 1849.0134 10281.1502 6814.7816 72.6512 -67832.6930 -396.8708 0.0000 0.0000 21950.9800 -27260.9873 310.2004 -49211.9674 -27090.7269 310.4814 532.3559 563.5420 311004.1743 3.1581 3.1888 PRESSURE: 47574500 -376.136 -517.152 -1.11203 -517.152 -407.991 96.9288 -1.11203 96.9288 -315.886 GPRESSURE: 47574500 -231.277 -533.045 -103.755 -351.878 -425.306 151.517 -54.194 -44.6338 -326.658 PRESSAVG: 47574500 -44.6634 50.3724 -26.6844 50.3724 31.6296 2.26762 -26.6844 2.26762 -3.73085 GPRESSAVG: 47574500 -44.3435 48.9911 -26.5249 49.9106 29.8296 2.59314 -26.106 0.576911 -4.13794 TIMING: 47574500 CPU: 56125.9, 0.00850176/step Wall: 56125.9, 0.00850177/step, 5.72806 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47574500 1867.0484 10408.6333 6834.8581 97.5097 -67762.7048 -822.2905 0.0000 0.0000 22019.1526 -27357.7932 311.1638 -49376.9459 -27179.6968 310.3964 -366.6709 -327.7473 310683.8718 -5.5882 -6.2173 LDB: ============= START OF LOAD BALANCING ============== 56129.8 LDB: ============== END OF LOAD BALANCING =============== 56129.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56129.8 LDB: ============= START OF LOAD BALANCING ============== 56130.2 LDB: Largest compute 754 load 0.042562 is 14.2% of average load 0.299819 LDB: Average compute 0.010259 is 3.4% of average load 0.299819 LDB: TIME 56130.2 LOAD: AVG 0.299819 MAX 0.325969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56130.2 LOAD: AVG 0.299819 MAX 0.325969 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56130.2 LOAD: AVG 0.299819 MAX 0.316248 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56130.2 LDB: =============== DONE WITH MIGRATION ================ 56130.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47575000 WRITING COORDINATES TO RESTART FILE AT STEP 47575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47575000 199.092 -47.7324 -30.3993 -47.7324 -618.405 -268.079 -30.3993 -268.079 -449.359 GPRESSURE: 47575000 171.716 214.334 -63.8704 -111.813 -502.631 -273.327 -96.3583 -238 -476.207 PRESSAVG: 47575000 17.2658 -18.9344 57.6317 -18.9344 -3.38518 26.4779 57.6317 26.4779 -25.2109 GPRESSAVG: 47575000 16.7851 -18.7676 57.8774 -18.5355 -4.35607 25.4614 55.2525 26.2254 -24.6073 TIMING: 47575000 CPU: 56130.2, 0.0086225/step Wall: 56130.2, 0.00862249/step, 5.80821 hours remaining, 3852.328125 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: 47575000 1865.0893 10269.6751 6852.4574 91.5631 -67587.4750 -784.5966 0.0000 0.0000 22017.3483 -27275.9384 311.1383 -49293.2867 -27098.7066 310.8746 -289.5574 -269.0404 311267.7967 -3.7767 -4.0595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47575000 PRESSURE: 47575500 -72.5966 230.332 15.7102 230.332 -138.942 -603.54 15.7102 -603.54 -193.787 GPRESSURE: 47575500 -5.09323 132.449 -67.2692 159.983 -120.759 -648.905 -28.5516 -546.465 -237.419 PRESSAVG: 47575500 4.35097 16.4949 -40.5022 16.4949 10.2951 32.6636 -40.5022 32.6636 -12.0932 GPRESSAVG: 47575500 1.97307 13.9114 -40.0953 15.3435 9.74995 33.1482 -36.837 32.7029 -13.6444 TIMING: 47575500 CPU: 56134.4, 0.00855387/step Wall: 56134.4, 0.00855387/step, 5.7608 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47575500 1794.6156 10508.4820 6913.4237 84.8399 -67528.5389 -777.7389 0.0000 0.0000 21987.3543 -27017.5623 310.7144 -49004.9165 -26846.1590 310.5380 -135.1087 -121.0905 311713.2093 0.8509 -0.6405 PRESSURE: 47576000 295.593 141.194 16.1927 141.194 485.075 45.8207 16.1927 45.8207 416.504 GPRESSURE: 47576000 307.444 12.0913 10.5849 167.316 464.503 -150.105 -9.02245 -213.551 434.723 PRESSAVG: 47576000 7.2176 44.8294 -31.552 44.8294 22.5988 -26.4524 -31.552 -26.4524 -6.66664 GPRESSAVG: 47576000 9.48057 45.1794 -31.4426 44.1835 21.4762 -27.5429 -32.3666 -24.0853 -5.03193 TIMING: 47576000 CPU: 56138.8, 0.00867219/step Wall: 56138.8, 0.00867219/step, 5.83927 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47576000 1862.3839 10424.7947 6937.6264 76.7023 -67684.1236 -703.9504 0.0000 0.0000 21996.8188 -27089.7479 310.8482 -49086.5667 -26902.3543 311.1881 399.0576 402.2234 310922.2731 7.7166 8.6416 LDB: ============= START OF LOAD BALANCING ============== 56143.6 LDB: ============== END OF LOAD BALANCING =============== 56143.6 LDB: =============== DONE WITH MIGRATION ================ 56143.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56143.9 LDB: Largest compute 754 load 0.042760 is 14.3% of average load 0.299739 LDB: Average compute 0.010245 is 3.4% of average load 0.299739 LDB: TIME 56143.9 LOAD: AVG 0.299739 MAX 0.335274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56143.9 LOAD: AVG 0.299739 MAX 0.335274 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56143.9 LOAD: AVG 0.299739 MAX 0.3161 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56144 LDB: =============== DONE WITH MIGRATION ================ 56144 Info: useSync: 1 useProxySync: 0 PRESSURE: 47576500 499.895 316.031 132.12 316.031 156.739 -83.2953 132.12 -83.2953 -46.6157 GPRESSURE: 47576500 445.132 468.915 257.176 226.307 276.696 115.942 114.17 -134.099 -33.0492 PRESSAVG: 47576500 -37.7383 14.362 4.7182 14.362 -24.9003 -38.3551 4.7182 -38.3551 3.89072 GPRESSAVG: 47576500 -38.8008 14.6052 4.58464 13.7987 -26.694 -36.2987 2.88187 -38.1914 4.54654 TIMING: 47576500 CPU: 56143.1, 0.00861576/step Wall: 56143.1, 0.00861576/step, 5.80008 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47576500 1843.8267 10347.8316 6887.7386 89.4632 -67599.3506 -618.7068 0.0000 0.0000 22021.3974 -27027.7999 311.1955 -49049.1973 -26854.6695 311.9364 203.3393 229.5929 311077.6205 -19.5826 -20.3161 PRESSURE: 47577000 -57.3908 -177.135 -61.8022 -177.135 -530.568 -168.994 -61.8022 -168.994 337.372 GPRESSURE: 47577000 65.2167 -77.2032 0.610604 -244.794 -454.426 -105.473 159.12 -118.441 332.845 PRESSAVG: 47577000 -71.935 63.785 -4.89465 63.785 -48.7457 7.29343 -4.89465 7.29343 -6.07829 GPRESSAVG: 47577000 -70.8309 64.2253 -4.57112 64.1067 -49.1243 6.71267 -5.83313 7.99788 -8.72965 TIMING: 47577000 CPU: 56147.4, 0.00856923/step Wall: 56147.4, 0.00856923/step, 5.76757 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47577000 1879.1971 10299.1198 6839.0805 82.1978 -67534.0318 -739.5813 0.0000 0.0000 21819.1158 -27354.9022 308.3369 -49174.0180 -27187.0884 310.0846 -83.5289 -18.7881 310966.7193 -42.2530 -42.8950 PRESSURE: 47577500 -1.03354 -43.2597 162.714 -43.2597 -115.45 274.18 162.714 274.18 -409.407 GPRESSURE: 47577500 -2.84925 -89.7675 52.4468 -40.0617 -162.943 326.283 188.001 124.231 -329.891 PRESSAVG: 47577500 15.2087 85.7423 -0.903753 85.7423 -18.8262 -6.15929 -0.903753 -6.15929 8.47094 GPRESSAVG: 47577500 13.5604 84.2839 -4.86655 84.5623 -20.1689 -5.15453 0.00187156 -7.44119 9.33745 TIMING: 47577500 CPU: 56151.6, 0.00854213/step Wall: 56151.6, 0.00854213/step, 5.74814 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47577500 1836.3796 10406.0218 6855.9791 78.3153 -67583.0611 -807.7966 0.0000 0.0000 21876.9465 -27337.2154 309.1542 -49214.1619 -27160.0447 309.9603 -175.2968 -165.2277 309278.8647 1.6178 0.9096 LDB: ============= START OF LOAD BALANCING ============== 56157.3 LDB: ============== END OF LOAD BALANCING =============== 56157.3 LDB: =============== DONE WITH MIGRATION ================ 56157.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56157.6 LDB: Largest compute 952 load 0.043872 is 14.6% of average load 0.300212 LDB: Average compute 0.010256 is 3.4% of average load 0.300212 LDB: TIME 56157.6 LOAD: AVG 0.300212 MAX 0.32849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56157.6 LOAD: AVG 0.300212 MAX 0.32849 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56157.6 LOAD: AVG 0.300212 MAX 0.316441 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56157.7 LDB: =============== DONE WITH MIGRATION ================ 56157.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47578000 285.117 -86.8237 -348.763 -86.8237 -171.592 -6.62335 -348.763 -6.62335 -500.061 GPRESSURE: 47578000 317.626 -26.0526 -374.091 -175.332 -87.3119 -119.034 -61.1358 139.218 -549.134 PRESSAVG: 47578000 7.51732 20.6075 -61.5406 20.6075 32.3664 14.0346 -61.5406 14.0346 15.2878 GPRESSAVG: 47578000 4.68476 22.2675 -59.7317 21.3838 33.4869 12.2185 -64.3792 16.5493 15.9355 TIMING: 47578000 CPU: 56155.9, 0.00855759/step Wall: 56155.9, 0.00855759/step, 5.75736 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47578000 1877.7650 10377.6801 6867.4391 84.6462 -67870.7668 -515.7891 0.0000 0.0000 21748.5322 -27430.4933 307.3395 -49179.0255 -27261.8323 308.8174 -128.8451 -106.2735 309816.3821 18.3905 18.0357 PRESSURE: 47578500 -11.1526 226.244 48.3923 226.244 96.4352 -362.138 48.3923 -362.138 -518.688 GPRESSURE: 47578500 -149.332 149.891 264.945 126.331 137.268 -265.841 -34.3569 -310.124 -299.916 PRESSAVG: 47578500 37.6906 33.0522 -42.8965 33.0522 26.3244 -35.5929 -42.8965 -35.5929 -18.7683 GPRESSAVG: 47578500 38.8697 32.2866 -43.8044 32.3635 26.8816 -34.2555 -41.6045 -35.2631 -17.2274 TIMING: 47578500 CPU: 56160.2, 0.00849602/step Wall: 56160.2, 0.00849602/step, 5.71475 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47578500 1850.5258 10358.3149 6803.1507 81.3118 -67587.7933 -661.7513 0.0000 0.0000 22116.6892 -27039.5521 312.5421 -49156.2414 -26862.0898 309.8201 -144.4683 -103.9935 310772.4195 15.0822 16.1746 PRESSURE: 47579000 43.8939 -67.5734 10.3131 -67.5734 443.318 -188.501 10.3131 -188.501 195.81 GPRESSURE: 47579000 171.153 -39.2516 -85.8242 -71.462 491.835 -179.883 110.012 -124.733 143.81 PRESSAVG: 47579000 -6.69363 76.7096 17.2504 76.7096 -17.8538 -16.5666 17.2504 -16.5666 -11.7744 GPRESSAVG: 47579000 -7.63081 76.6725 19.2659 76.391 -18.5868 -18.4352 16.3922 -15.9617 -10.1598 TIMING: 47579000 CPU: 56164.4, 0.00847704/step Wall: 56164.4, 0.00847704/step, 5.70081 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47579000 1862.7349 10332.1341 6856.6165 80.9192 -67791.9968 -663.3492 0.0000 0.0000 21882.8876 -27440.0537 309.2381 -49322.9413 -27273.5683 309.0825 227.6740 268.9326 310147.3377 -12.1073 -12.1258 PRESSURE: 47579500 183.577 58.7078 -297.734 58.7078 -293.634 -156.455 -297.734 -156.455 -324.1 GPRESSURE: 47579500 52.8582 17.7897 -182.208 -161.899 -245.516 -97.8385 -462.658 91.2005 -142.994 PRESSAVG: 47579500 30.8806 -4.55127 -3.06306 -4.55127 15.7284 1.79943 -3.06306 1.79943 45.2127 GPRESSAVG: 47579500 31.3846 -3.95458 -4.05219 -3.3942 16.6657 0.386398 -0.428646 0.729142 45.9199 TIMING: 47579500 CPU: 56168.7, 0.00855322/step Wall: 56168.7, 0.00855322/step, 5.75085 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47579500 1876.6871 10222.8305 6860.7165 78.8092 -67766.3580 -613.4275 0.0000 0.0000 21800.9323 -27539.8098 308.0800 -49340.7421 -27368.8854 309.0205 -144.7189 -111.8840 310190.1106 30.6072 31.3234 LDB: ============= START OF LOAD BALANCING ============== 56170.9 LDB: ============== END OF LOAD BALANCING =============== 56170.9 LDB: =============== DONE WITH MIGRATION ================ 56170.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56171.3 LDB: Largest compute 754 load 0.040540 is 13.5% of average load 0.299438 LDB: Average compute 0.010236 is 3.4% of average load 0.299438 LDB: TIME 56171.3 LOAD: AVG 0.299438 MAX 0.322487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56171.3 LOAD: AVG 0.299438 MAX 0.322487 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56171.3 LOAD: AVG 0.299438 MAX 0.31583 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56171.3 LDB: =============== DONE WITH MIGRATION ================ 56171.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47580000 WRITING COORDINATES TO RESTART FILE AT STEP 47580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47580000 265.495 32.2588 -121.584 32.2588 224.257 13.0142 -121.584 13.0142 549.16 GPRESSURE: 47580000 113.933 128.484 -147.261 248.977 496.288 23.2011 41.135 -225.985 543.775 PRESSAVG: 47580000 81.1998 20.5927 22.1806 20.5927 -84.7287 15.6786 22.1806 15.6786 11.6439 GPRESSAVG: 47580000 79.6628 20.0708 22.6504 23.5324 -84.1375 14.9084 22.8313 15.408 10.1169 TIMING: 47580000 CPU: 56173, 0.00855265/step Wall: 56173, 0.00855265/step, 5.74928 hours remaining, 3852.328125 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: 47580000 1845.6587 10370.9963 6813.2342 75.9601 -67637.7476 -749.9761 0.0000 0.0000 21722.4667 -27559.4076 306.9711 -49281.8743 -27380.3035 308.0563 346.3042 384.6652 312634.0568 2.7050 1.8807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47580000 PRESSURE: 47580500 -244.265 237.3 120.971 237.3 -218.942 -7.21261 120.971 -7.21261 -337.515 GPRESSURE: 47580500 -277.988 59.581 265.475 352.963 -168.6 -185.383 -98.2201 160.547 -267.818 PRESSAVG: 47580500 37.0513 52.4078 2.75451 52.4078 10.7491 -19.161 2.75451 -19.161 11.5043 GPRESSAVG: 47580500 36.9062 51.8545 5.333 50.1043 9.86043 -18.5608 0.155414 -17.5166 14.4924 TIMING: 47580500 CPU: 56177.2, 0.00855799/step Wall: 56177.2, 0.00855799/step, 5.75168 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47580500 1873.6760 10322.6094 6853.6403 73.5076 -67794.9396 -643.6770 0.0000 0.0000 21995.1169 -27320.0663 310.8241 -49315.1832 -27157.3286 310.2124 -266.9075 -238.1353 310867.0317 19.7682 20.4197 PRESSURE: 47581000 -183.582 185.175 -261.977 185.175 -474.135 -86.9887 -261.977 -86.9887 -183.386 GPRESSURE: 47581000 -145.867 -18.6146 -144.098 405.054 -501.179 -2.30957 -238.34 -22.47 -171.139 PRESSAVG: 47581000 -23.0411 -5.67793 -18.864 -5.67793 33.2079 -8.35781 -18.864 -8.35781 -17.517 GPRESSAVG: 47581000 -22.0274 -5.29981 -20.6046 -3.40617 35.7134 -8.38701 -19.5723 -6.49267 -19.2685 TIMING: 47581000 CPU: 56181.5, 0.00853033/step Wall: 56181.5, 0.00853033/step, 5.73191 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47581000 1881.3908 10343.7932 6902.6389 82.8823 -67667.6994 -673.6225 0.0000 0.0000 21884.6907 -27245.9260 309.2636 -49130.6167 -27072.9842 309.5642 -280.3674 -272.7285 310777.9899 -2.4501 -1.8608 LDB: ============= START OF LOAD BALANCING ============== 56184.6 LDB: ============== END OF LOAD BALANCING =============== 56184.6 LDB: =============== DONE WITH MIGRATION ================ 56184.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56184.9 LDB: Largest compute 754 load 0.039786 is 13.3% of average load 0.299372 LDB: Average compute 0.010261 is 3.4% of average load 0.299372 LDB: TIME 56184.9 LOAD: AVG 0.299372 MAX 0.317513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56184.9 LOAD: AVG 0.299372 MAX 0.317513 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56184.9 LOAD: AVG 0.299372 MAX 0.315449 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56184.9 LDB: =============== DONE WITH MIGRATION ================ 56184.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47581500 -8.41613 531.364 549.134 531.364 213.339 -55.4563 549.134 -55.4563 835.849 GPRESSURE: 47581500 -24.1523 572.444 461.222 464.117 190.513 -44.6305 311.779 53.5506 966.639 PRESSAVG: 47581500 71.479 26.5908 -121.204 26.5908 -26.0347 -0.278002 -121.204 -0.278002 2.03943 GPRESSAVG: 47581500 71.2093 26.2173 -123.544 26.3591 -26.3936 0.908126 -121.579 -1.88211 4.08062 TIMING: 47581500 CPU: 56185.8, 0.00853411/step Wall: 56185.8, 0.00853411/step, 5.73326 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47581500 1834.1268 10289.2960 6836.2602 81.4184 -67680.2829 -690.4618 0.0000 0.0000 22084.6179 -27245.0253 312.0889 -49329.6432 -27063.8580 310.5767 346.9239 377.6664 309699.5591 15.8279 16.2988 PRESSURE: 47582000 137.281 727.932 115.2 727.932 103.755 144.78 115.2 144.78 -580.704 GPRESSURE: 47582000 134.075 634.182 230.293 612.525 28.8615 225.512 -20.5635 -128.018 -436.69 PRESSAVG: 47582000 27.0033 -11.8577 -40.1595 -11.8577 -14.0129 -21.7562 -40.1595 -21.7562 9.32139 GPRESSAVG: 47582000 29.2306 -11.6812 -39.8146 -11.2014 -15.4096 -21.6714 -38.9416 -20.6022 8.44732 TIMING: 47582000 CPU: 56190, 0.00852939/step Wall: 56190, 0.00852939/step, 5.72891 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47582000 1858.3352 10384.3339 6869.7371 88.9474 -67767.1330 -582.3380 0.0000 0.0000 21925.4588 -27222.6585 309.8397 -49148.1173 -27043.7239 309.6754 -113.2224 -91.2512 310976.0459 7.4373 7.4228 PRESSURE: 47582500 570.334 -60.4137 -258.744 -60.4137 -94.5367 293.561 -258.744 293.561 307.199 GPRESSURE: 47582500 513.604 48.2311 -345.619 34.4236 16.3562 347.489 -39.6736 -34.6235 295.976 PRESSAVG: 47582500 -8.41056 45.0423 -67.1226 45.0423 -15.3175 80.4375 -67.1226 80.4375 16.0206 GPRESSAVG: 47582500 -6.90012 44.1408 -66.8209 46.1961 -16.2175 80.0056 -68.1432 79.8701 13.5835 TIMING: 47582500 CPU: 56194.3, 0.00848564/step Wall: 56194.3, 0.00848564/step, 5.69834 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47582500 1854.7873 10380.5955 6839.1894 66.2510 -67985.4870 -500.7679 0.0000 0.0000 22025.3839 -27320.0478 311.2518 -49345.4317 -27143.0859 310.0195 260.9990 275.3120 310155.5698 -2.5691 -3.1780 LDB: ============= START OF LOAD BALANCING ============== 56198.2 LDB: ============== END OF LOAD BALANCING =============== 56198.2 LDB: =============== DONE WITH MIGRATION ================ 56198.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56198.6 LDB: Largest compute 754 load 0.040173 is 13.4% of average load 0.299837 LDB: Average compute 0.010259 is 3.4% of average load 0.299837 LDB: TIME 56198.6 LOAD: AVG 0.299837 MAX 0.3239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56198.6 LOAD: AVG 0.299837 MAX 0.3239 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56198.6 LOAD: AVG 0.299837 MAX 0.315265 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56198.6 LDB: =============== DONE WITH MIGRATION ================ 56198.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47583000 -200.286 -10.673 -157.825 -10.673 993.847 182.405 -157.825 182.405 -47.3956 GPRESSURE: 47583000 -84.9396 138.807 -218.827 -142.662 923.476 37.445 121.271 164.446 -21.1425 PRESSAVG: 47583000 50.9345 60.6164 8.96462 60.6164 -75.043 15.9017 8.96462 15.9017 33.9167 GPRESSAVG: 47583000 49.791 59.036 7.17795 59.2374 -76.2801 17.3745 9.17953 15.8686 34.6946 TIMING: 47583000 CPU: 56198.6, 0.00854903/step Wall: 56198.6, 0.00854903/step, 5.73972 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47583000 1833.4706 10326.6824 6796.0553 89.1865 -67847.1621 -631.7519 0.0000 0.0000 22060.2150 -27373.3043 311.7440 -49433.5193 -27195.6153 310.0822 248.7215 272.4647 309824.4449 3.2694 2.7352 PRESSURE: 47583500 540.145 -131.188 168.961 -131.188 -228.631 117.297 168.961 117.297 -242.869 GPRESSURE: 47583500 551.027 -131.245 259.034 -138.978 -114.685 203.099 -103.435 189.941 -290.844 PRESSAVG: 47583500 -7.98571 33.1902 51.2267 33.1902 -23.3707 16.7281 51.2267 16.7281 43.1351 GPRESSAVG: 47583500 -7.56515 33.4501 52.162 33.3164 -22.9118 17.4617 49.1699 18.4311 41.9282 TIMING: 47583500 CPU: 56202.8, 0.00845029/step Wall: 56202.8, 0.00845029/step, 5.67226 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47583500 1850.2136 10508.1701 6816.0112 88.9752 -67741.9790 -689.0972 0.0000 0.0000 22063.2507 -27104.4556 311.7869 -49167.7062 -26931.5102 310.5310 22.8818 48.4995 311160.3413 3.9262 3.8171 PRESSURE: 47584000 -473.972 102.693 291.002 102.693 -42.1749 -578.633 291.002 -578.633 247.144 GPRESSURE: 47584000 -481.48 105.432 205.651 36.6423 48.745 -527.232 333.375 -293.864 262.542 PRESSAVG: 47584000 -21.7376 0.0226427 47.0463 0.0226427 23.5947 -12.8798 47.0463 -12.8798 17.1068 GPRESSAVG: 47584000 -22.2239 0.825115 46.9221 1.68767 23.6562 -13.5205 45.5374 -11.3948 17.6818 TIMING: 47584000 CPU: 56207, 0.00847771/step Wall: 56207, 0.00847771/step, 5.68949 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47584000 1838.5915 10321.8792 6827.4977 69.3516 -67884.0434 -517.5738 0.0000 0.0000 21896.1044 -27448.1929 309.4249 -49344.2973 -27268.7159 311.4812 -89.6677 -56.7308 311822.4993 6.3213 6.3713 LDB: ============= START OF LOAD BALANCING ============== 56211.8 LDB: ============== END OF LOAD BALANCING =============== 56211.8 LDB: =============== DONE WITH MIGRATION ================ 56211.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56212.1 LDB: Largest compute 144 load 0.041594 is 14.0% of average load 0.297346 LDB: Average compute 0.010151 is 3.4% of average load 0.297346 LDB: TIME 56212.1 LOAD: AVG 0.297346 MAX 0.317501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56212.1 LOAD: AVG 0.297346 MAX 0.317501 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56212.1 LOAD: AVG 0.297346 MAX 0.312969 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56212.1 LDB: =============== DONE WITH MIGRATION ================ 56212.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47584500 164.462 139.144 -179.62 139.144 -345.091 392.374 -179.62 392.374 -456.504 GPRESSURE: 47584500 18.5217 118.327 -30.356 240.826 -135.444 237.542 -179.548 300.438 -431.518 PRESSAVG: 47584500 61.9703 72.6559 43.9457 72.6559 -63.488 -42.6419 43.9457 -42.6419 -13.9005 GPRESSAVG: 47584500 61.7451 70.639 44.9536 72.1894 -64.093 -46.2034 42.2058 -40.8891 -11.9802 TIMING: 47584500 CPU: 56211.3, 0.00846852/step Wall: 56211.3, 0.00846852/step, 5.68214 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47584500 1886.8461 10312.0539 6894.4711 84.1602 -67917.8507 -543.3347 0.0000 0.0000 21892.5906 -27391.0636 309.3753 -49283.6541 -27214.2509 309.0918 -212.3776 -182.8133 310580.9110 -5.1394 -4.7760 PRESSURE: 47585000 -198.863 159.609 248.744 159.609 -551.319 -394.714 248.744 -394.714 -370.658 GPRESSURE: 47585000 -232.47 269.224 103.007 249.794 -563.614 -262.029 255.551 -125.473 -256.337 PRESSAVG: 47585000 71.0465 81.2717 29.8924 81.2717 -54.0312 -23.1804 29.8924 -23.1804 -19.1458 GPRESSAVG: 47585000 71.8849 81.4406 27.3012 81.7214 -55.1745 -22.5842 32.4107 -23.2378 -20.7534 TIMING: 47585000 CPU: 56215.5, 0.00843773/step Wall: 56215.5, 0.00843773/step, 5.66031 hours remaining, 3852.328125 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: 47585000 1834.5608 10409.3936 6817.1315 77.5859 -67420.2951 -886.4381 0.0000 0.0000 21717.2898 -27450.7716 306.8980 -49168.0614 -27273.3978 308.8377 -373.6135 -350.8068 311205.7284 -0.7102 -1.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47585000 WRITING COORDINATES TO DCD FILE AT STEP 47585000 WRITING COORDINATES TO RESTART FILE AT STEP 47585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47585500 -619.487 99.9503 -206.438 99.9503 66.4183 -24.6977 -206.438 -24.6977 66.4738 GPRESSURE: 47585500 -543.734 19.884 70.5918 132.552 15.7372 -237.242 -224.109 -83.8971 189.757 PRESSAVG: 47585500 13.1482 57.737 -14.4908 57.737 -83.1277 12.1749 -14.4908 12.1749 -18.2259 GPRESSAVG: 47585500 13.0865 58.0815 -12.9349 59.6176 -83.6448 13.4655 -13.9102 12.2042 -19.0353 TIMING: 47585500 CPU: 56219.7, 0.00850015/step Wall: 56219.7, 0.00850015/step, 5.701 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47585500 1887.6101 10324.7409 6864.3693 74.1755 -67848.2334 -636.7789 0.0000 0.0000 22106.7372 -27227.3794 312.4015 -49334.1165 -27054.6591 309.7192 -162.1984 -112.7465 311696.1668 -29.4018 -29.8645 LDB: ============= START OF LOAD BALANCING ============== 56225.3 LDB: ============== END OF LOAD BALANCING =============== 56225.3 LDB: =============== DONE WITH MIGRATION ================ 56225.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56225.7 LDB: Largest compute 754 load 0.048228 is 16.1% of average load 0.299004 LDB: Average compute 0.010217 is 3.4% of average load 0.299004 LDB: TIME 56225.7 LOAD: AVG 0.299004 MAX 0.318273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56225.7 LOAD: AVG 0.299004 MAX 0.318273 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56225.7 LOAD: AVG 0.299004 MAX 0.314781 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56225.7 LDB: =============== DONE WITH MIGRATION ================ 56225.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47586000 172.793 -186.916 -154.949 -186.916 5.93697 -46.9229 -154.949 -46.9229 -259.805 GPRESSURE: 47586000 276.511 -73.8911 -117.292 -232.993 64.8205 46.0057 -240.058 11.1454 -306.65 PRESSAVG: 47586000 2.34964 83.543 -111.632 83.543 18.0522 -22.615 -111.632 -22.615 32.8345 GPRESSAVG: 47586000 0.594861 84.6785 -111.117 81.2553 17.3583 -21.8402 -110.632 -24.7398 32.0153 TIMING: 47586000 CPU: 56224, 0.00849795/step Wall: 56224, 0.00849795/step, 5.69835 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47586000 1885.0477 10360.0648 6861.2333 87.8707 -67871.8903 -699.1425 0.0000 0.0000 21971.1090 -27405.7074 310.4848 -49376.8164 -27235.2490 310.4376 -27.0251 11.5602 310038.5325 17.7455 16.6561 PRESSURE: 47586500 259.251 41.024 -339.53 41.024 468.449 -151.616 -339.53 -151.616 692.717 GPRESSURE: 47586500 257.315 181.427 -239.654 56.2826 489.875 -199.974 -227.425 7.65514 709.558 PRESSAVG: 47586500 -64.3838 48.1915 -49.4324 48.1915 51.4127 -26.7024 -49.4324 -26.7024 13.8471 GPRESSAVG: 47586500 -64.2491 48.2778 -46.7447 47.3659 51.775 -27.0413 -51.1557 -25.0496 12.5492 TIMING: 47586500 CPU: 56228.2, 0.008489/step Wall: 56228.2, 0.00848901/step, 5.69117 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47586500 1886.4405 10387.8187 6819.9635 80.0879 -67984.3259 -422.5253 0.0000 0.0000 21905.9353 -27326.6053 309.5638 -49232.5406 -27154.8601 309.7163 473.4723 485.5826 310659.3150 0.2920 0.0250 PRESSURE: 47587000 -318.245 100.892 -299.482 100.892 -652.347 -224.886 -299.482 -224.886 -202.94 GPRESSURE: 47587000 -274.395 194.586 -198.349 183.696 -521.253 -204.682 -355.398 -88.9508 -308.807 PRESSAVG: 47587000 -13.2299 62.48 -1.95089 62.48 5.23812 -70.2735 -1.95089 -70.2735 -6.72243 GPRESSAVG: 47587000 -13.461 65.9917 -2.05982 62.6486 5.44246 -70.3717 -1.70664 -70.024 -6.85237 TIMING: 47587000 CPU: 56232.5, 0.00848608/step Wall: 56232.5, 0.00848608/step, 5.68803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47587000 1813.3840 10334.2408 6831.8683 77.4640 -67538.5587 -805.9443 0.0000 0.0000 21787.5552 -27499.9907 307.8909 -49287.5458 -27314.5816 308.6029 -391.1776 -368.1516 312586.1460 -4.9047 -4.9570 PRESSURE: 47587500 -170.572 50.6516 393.506 50.6516 -252.484 21.114 393.506 21.114 -187.712 GPRESSURE: 47587500 -232.217 -51.1264 473.22 0.808219 -257.287 78.7313 -112.681 -91.5897 -21.9832 PRESSAVG: 47587500 -9.93797 12.2782 -13.2624 12.2782 -35.2582 -51.9899 -13.2624 -51.9899 -53.9161 GPRESSAVG: 47587500 -11.5912 10.5132 -10.8884 13.1452 -34.8771 -52.1707 -15.0789 -52.4554 -52.7481 TIMING: 47587500 CPU: 56236.7, 0.00847286/step Wall: 56236.7, 0.00847286/step, 5.67799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47587500 1806.1160 10386.6947 6886.7087 78.7244 -67558.9578 -689.0340 0.0000 0.0000 22014.7663 -27074.9817 311.1018 -49089.7480 -26891.9309 308.6452 -203.5892 -170.4955 312929.4655 -33.0374 -33.0721 LDB: ============= START OF LOAD BALANCING ============== 56238.9 LDB: ============== END OF LOAD BALANCING =============== 56238.9 LDB: =============== DONE WITH MIGRATION ================ 56238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56239.3 LDB: Largest compute 754 load 0.043600 is 14.6% of average load 0.299435 LDB: Average compute 0.010197 is 3.4% of average load 0.299435 LDB: TIME 56239.3 LOAD: AVG 0.299435 MAX 0.324052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56239.3 LOAD: AVG 0.299435 MAX 0.324052 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56239.3 LOAD: AVG 0.299435 MAX 0.315623 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56239.3 LDB: =============== DONE WITH MIGRATION ================ 56239.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47588000 67.9921 345.488 223.385 345.488 -315.005 10.1996 223.385 10.1996 -831.024 GPRESSURE: 47588000 178.6 211.95 60.8414 281.105 -226.371 -59.5811 347.717 -105.197 -931.754 PRESSAVG: 47588000 10.6283 58.7724 -21.548 58.7724 -30.3552 29.5586 -21.548 29.5586 7.01144 GPRESSAVG: 47588000 10.8043 59.6277 -21.2979 58.5434 -31.1688 30.5799 -22.525 29.7223 6.14813 TIMING: 47588000 CPU: 56240.9, 0.00849132/step Wall: 56240.9, 0.00849131/step, 5.68918 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47588000 1907.5035 10363.3233 6884.8920 84.3279 -67334.0082 -786.5767 0.0000 0.0000 21726.6528 -27153.8853 307.0303 -48880.5382 -26990.3492 311.0867 -359.3458 -326.5084 312291.3207 -4.2385 -4.7388 PRESSURE: 47588500 164.408 63.298 173.763 63.298 329.814 146.665 173.763 146.665 1079.03 GPRESSURE: 47588500 245.085 -43.3129 138.313 147.543 346.417 40.2543 283.47 249.566 1035.83 PRESSAVG: 47588500 -50.2133 24.5207 3.98993 24.5207 23.4291 -3.41466 3.98993 -3.41466 -1.36096 GPRESSAVG: 47588500 -48.8881 24.0134 4.86676 24.4702 23.912 -4.36613 5.3334 -3.23384 -3.48398 TIMING: 47588500 CPU: 56245.2, 0.00844275/step Wall: 56245.2, 0.00844276/step, 5.65547 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47588500 1815.4724 10290.0585 6827.1135 83.3984 -67766.2636 -533.9537 0.0000 0.0000 22046.1078 -27238.0665 311.5447 -49284.1744 -27074.8030 310.7033 524.4163 542.4445 310377.4548 -9.3817 -9.4867 PRESSURE: 47589000 -278.619 -40.2338 -247.896 -40.2338 13.1508 43.2471 -247.896 43.2471 -587.482 GPRESSURE: 47589000 -405.425 -20.6116 -231.518 -51.3422 193.351 -185.033 -369.238 40.6903 -568.682 PRESSAVG: 47589000 -22.944 60.2571 -4.34313 60.2571 10.4411 42.0124 -4.34313 42.0124 12.1068 GPRESSAVG: 47589000 -23.6998 60.6073 -5.58801 58.8075 8.46802 42.3307 -5.63565 41.1772 12.0745 TIMING: 47589000 CPU: 56249.4, 0.00851361/step Wall: 56249.4, 0.00851361/step, 5.70175 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47589000 1941.5113 10365.9176 6795.3552 76.0019 -67831.0415 -608.9407 0.0000 0.0000 22014.7036 -27246.4926 311.1009 -49261.1962 -27075.3458 309.7054 -284.3165 -260.2517 311734.2557 -0.1321 -1.0524 LDB: ============= START OF LOAD BALANCING ============== 56252.5 LDB: ============== END OF LOAD BALANCING =============== 56252.5 LDB: =============== DONE WITH MIGRATION ================ 56252.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56252.8 LDB: Largest compute 754 load 0.042022 is 14.0% of average load 0.299752 LDB: Average compute 0.010222 is 3.4% of average load 0.299752 LDB: TIME 56252.8 LOAD: AVG 0.299752 MAX 0.329154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56252.9 LOAD: AVG 0.299752 MAX 0.329154 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56252.9 LOAD: AVG 0.299752 MAX 0.316046 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56252.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56252.9 PRESSURE: 47589500 148.903 260.664 -435.797 260.664 -577.961 254.913 -435.797 254.913 -760.668 GPRESSURE: 47589500 56.673 291.547 -433.298 99.6756 -549.178 195.72 -450.4 234.679 -648.182 PRESSAVG: 47589500 20.1452 -1.25037 -47.7466 -1.25037 47.6851 72.7599 -47.7466 72.7599 -12.8895 GPRESSAVG: 47589500 19.8748 -1.37614 -46.3519 1.2947 48.9668 72.3654 -48.8466 72.1405 -13.2883 TIMING: 47589500 CPU: 56253.7, 0.00852349/step Wall: 56253.7, 0.00852349/step, 5.70719 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47589500 1858.3451 10463.1397 6815.5070 76.2139 -67695.3592 -655.8858 0.0000 0.0000 21914.5715 -27223.4679 309.6859 -49138.0394 -27056.9802 310.7345 -396.5754 -380.2287 311403.8130 18.3136 18.5178 PRESSURE: 47590000 115.754 334.195 56.2533 334.195 -636.909 -64.3946 56.2533 -64.3946 13.5923 GPRESSURE: 47590000 52.812 79.1802 20.6641 309.177 -402.474 28.4448 165.548 68.2001 -98.8529 PRESSAVG: 47590000 32.7656 59.0945 -31.6149 59.0945 -25.3738 25.0492 -31.6149 25.0492 -8.9207 GPRESSAVG: 47590000 32.6602 60.4659 -31.909 58.1584 -25.8195 24.6151 -32.0989 28.4249 -8.99274 TIMING: 47590000 CPU: 56258, 0.00856526/step Wall: 56258, 0.00856526/step, 5.73397 hours remaining, 3852.328125 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: 47590000 1971.7155 10252.9742 6801.5526 83.1357 -67802.7042 -718.2427 0.0000 0.0000 22129.2246 -27282.3445 312.7192 -49411.5691 -27103.1584 309.7871 -169.1874 -149.5048 310447.9654 -0.5096 -0.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47590000 WRITING COORDINATES TO DCD FILE AT STEP 47590000 WRITING COORDINATES TO RESTART FILE AT STEP 47590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47590500 636.24 109.987 256.259 109.987 403.725 132.857 256.259 132.857 298.95 GPRESSURE: 47590500 587.342 -48.9843 249.068 155.666 396.007 31.7475 263.69 99.2918 392.117 PRESSAVG: 47590500 12.4915 29.4877 -12.1036 29.4877 8.94295 4.85786 -12.1036 4.85786 13.762 GPRESSAVG: 47590500 12.342 26.3607 -11.2666 32.4962 8.16626 3.85757 -9.99952 4.88322 14.558 TIMING: 47590500 CPU: 56262.2, 0.00850221/step Wall: 56262.2, 0.00850221/step, 5.69057 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47590500 1939.3796 10249.2153 6801.3861 74.4063 -67955.8956 -392.4068 0.0000 0.0000 21864.3911 -27419.5239 308.9768 -49283.9150 -27241.0316 310.1062 446.3051 458.4886 310550.1629 11.7322 11.6887 LDB: ============= START OF LOAD BALANCING ============== 56266.1 LDB: ============== END OF LOAD BALANCING =============== 56266.1 LDB: =============== DONE WITH MIGRATION ================ 56266.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56266.5 LDB: Largest compute 754 load 0.045001 is 15.1% of average load 0.297991 LDB: Average compute 0.010191 is 3.4% of average load 0.297991 LDB: TIME 56266.5 LOAD: AVG 0.297991 MAX 0.321395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56266.5 LOAD: AVG 0.297991 MAX 0.321395 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56266.5 LOAD: AVG 0.297991 MAX 0.31429 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56266.5 LDB: =============== DONE WITH MIGRATION ================ 56266.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47591000 -277.419 416.108 -183.319 416.108 201.373 144.619 -183.319 144.619 153.887 GPRESSURE: 47591000 -47.659 300.903 -268.263 413.206 110.942 169.379 -222.934 71.6019 22.2204 PRESSAVG: 47591000 -51.2053 -7.20483 41.1391 -7.20483 71.3597 -13.0311 41.1391 -13.0311 -9.4685 GPRESSAVG: 47591000 -50.724 -7.6568 41.2405 -8.58984 70.5079 -14.5461 40.4148 -12.8208 -9.24984 TIMING: 47591000 CPU: 56266.4, 0.00845174/step Wall: 56266.4, 0.00845174/step, 5.65562 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47591000 1806.4816 10304.3945 6830.5837 93.5399 -67954.9267 -452.6264 0.0000 0.0000 21958.0787 -27414.4747 310.3007 -49372.5535 -27247.3532 309.7735 25.9470 28.5011 311654.3502 3.5619 3.5114 PRESSURE: 47591500 414.273 125.004 -110.561 125.004 -109.594 60.1564 -110.561 60.1564 979.743 GPRESSURE: 47591500 751.915 -80.9868 -206.224 226.93 -284.906 -59.4109 -110.091 120.299 837.958 PRESSAVG: 47591500 19.7383 9.97364 8.30057 9.97364 -16.2065 -108.162 8.30057 -108.162 46.3088 GPRESSAVG: 47591500 17.9069 9.73523 9.87301 9.68685 -14.5596 -105.796 8.20271 -107.983 45.47 TIMING: 47591500 CPU: 56270.7, 0.00843151/step Wall: 56270.7, 0.00843151/step, 5.64091 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47591500 1797.0828 10470.8469 6874.6095 91.7965 -67967.8261 -439.6745 0.0000 0.0000 21843.0562 -27330.1087 308.6753 -49173.1648 -27167.1203 310.4452 428.1410 434.9892 310644.4973 16.6135 16.2724 PRESSURE: 47592000 -782.593 143.449 -392.656 143.449 -21.8352 439.798 -392.656 439.798 237.989 GPRESSURE: 47592000 -713.409 79.6696 -412.221 124.458 -65.7003 377.899 -508.414 434.886 238.826 PRESSAVG: 47592000 2.92698 34.3561 58.0642 34.3561 19.8255 -80.3061 58.0642 -80.3061 -5.52407 GPRESSAVG: 47592000 4.46901 36.1223 59.4702 34.3124 20.132 -80.0535 59.1956 -80.8022 -4.68313 TIMING: 47592000 CPU: 56274.9, 0.00848719/step Wall: 56274.9, 0.00848719/step, 5.67699 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47592000 1911.6724 10415.6456 6808.5508 85.1374 -67758.7451 -598.0763 0.0000 0.0000 21823.7911 -27312.0241 308.4030 -49135.8153 -27131.0840 310.1931 -188.8132 -180.0942 311803.8765 5.7428 6.6393 LDB: ============= START OF LOAD BALANCING ============== 56279.7 LDB: ============== END OF LOAD BALANCING =============== 56279.7 LDB: =============== DONE WITH MIGRATION ================ 56279.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56280 LDB: Largest compute 952 load 0.040738 is 13.6% of average load 0.299333 LDB: Average compute 0.010246 is 3.4% of average load 0.299333 LDB: TIME 56280 LOAD: AVG 0.299333 MAX 0.320664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56280 LOAD: AVG 0.299333 MAX 0.320664 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56280 LOAD: AVG 0.299333 MAX 0.315351 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56280 LDB: =============== DONE WITH MIGRATION ================ 56280 Info: useSync: 1 useProxySync: 0 PRESSURE: 47592500 120.761 -282.238 -217.05 -282.238 -197.519 101.291 -217.05 101.291 338.197 GPRESSURE: 47592500 272.259 -53.7751 -279.708 -342.252 -206.913 85.1527 -25.6787 180.707 257.114 PRESSAVG: 47592500 -46.9807 43.9498 83.7403 43.9498 39.823 33.2342 83.7403 33.2342 -9.50422 GPRESSAVG: 47592500 -48.2168 43.7516 83.7516 43.0073 39.0882 32.8744 85.4789 30.5741 -10.785 TIMING: 47592500 CPU: 56279.2, 0.00851938/step Wall: 56279.2, 0.00851938/step, 5.69734 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47592500 1905.2635 10269.4481 6845.9520 86.9323 -67691.6201 -612.7342 0.0000 0.0000 21860.3487 -27336.4097 308.9196 -49196.7583 -27170.8073 309.5816 87.1463 107.4866 310797.3722 -5.5540 -6.6379 PRESSURE: 47593000 143.599 378.123 126.714 378.123 -542.328 63.1916 126.714 63.1916 -351.621 GPRESSURE: 47593000 62.5427 326.483 136.162 435.677 -548.23 -12.8284 11.0228 44.3204 -266.442 PRESSAVG: 47593000 65.5637 31.3682 44.2988 31.3682 -82.2851 36.5571 44.2988 36.5571 9.42751 GPRESSAVG: 47593000 64.186 31.6938 47.011 32.3039 -81.7723 36.4822 43.0124 38.3111 9.94963 TIMING: 47593000 CPU: 56283.4, 0.00845781/step Wall: 56283.4, 0.00845781/step, 5.65498 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47593000 1871.9587 10433.1845 6866.1663 78.0976 -67764.8345 -726.0390 0.0000 0.0000 21974.1812 -27267.2852 310.5283 -49241.4665 -27088.5306 310.3353 -250.1167 -250.7097 311302.1061 -2.4313 -2.5455 PRESSURE: 47593500 305.511 -11.0834 -73.625 -11.0834 818.847 262.25 -73.625 262.25 635.533 GPRESSURE: 47593500 426.936 -77.5477 -118.721 22.0086 705.082 210.444 -137.326 177.383 702.03 PRESSAVG: 47593500 -13.3352 -49.9757 -59.1695 -49.9757 13.5851 89.4985 -59.1695 89.4985 7.94378 GPRESSAVG: 47593500 -13.1303 -50.0035 -62.8235 -49.5184 12.7781 87.3805 -57.8656 88.8353 7.56457 TIMING: 47593500 CPU: 56287.6, 0.0084498/step Wall: 56287.6, 0.0084498/step, 5.64846 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47593500 1826.3160 10380.2052 6817.4715 82.9588 -68007.1614 -404.7816 0.0000 0.0000 22009.7614 -27295.2301 311.0311 -49304.9915 -27116.6847 311.1526 586.6307 611.3494 310565.6169 2.7312 2.4041 LDB: ============= START OF LOAD BALANCING ============== 56293.2 LDB: ============== END OF LOAD BALANCING =============== 56293.2 LDB: =============== DONE WITH MIGRATION ================ 56293.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56293.6 LDB: Largest compute 754 load 0.044518 is 14.9% of average load 0.298609 LDB: Average compute 0.010223 is 3.4% of average load 0.298609 LDB: TIME 56293.6 LOAD: AVG 0.298609 MAX 0.321003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56293.6 LOAD: AVG 0.298609 MAX 0.321003 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56293.6 LOAD: AVG 0.298609 MAX 0.314526 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56293.6 LDB: =============== DONE WITH MIGRATION ================ 56293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47594000 651.342 -149.324 -98.8069 -149.324 1.71833 -32.9738 -98.8069 -32.9738 349.914 GPRESSURE: 47594000 508.195 -114.51 66.609 6.89344 91.3625 64.6003 -21.8337 -171.785 436.615 PRESSAVG: 47594000 21.9189 23.7595 -12.4914 23.7595 10.3961 -23.0655 -12.4914 -23.0655 -14.8177 GPRESSAVG: 47594000 23.2735 26.1795 -9.42106 23.0687 11.0994 -22.049 -11.7335 -24.8597 -15.2519 TIMING: 47594000 CPU: 56291.8, 0.00844436/step Wall: 56291.8, 0.00844436/step, 5.64365 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47594000 1864.0873 10434.6019 6757.5502 86.2390 -67907.2624 -509.1577 0.0000 0.0000 21975.9323 -27298.0095 310.5530 -49273.9418 -27125.3899 311.4494 334.3248 345.3906 310706.5627 5.8324 6.3737 PRESSURE: 47594500 37.6763 -339.769 -78.766 -339.769 -112.698 531.486 -78.766 531.486 75.2906 GPRESSURE: 47594500 47.5583 -188.569 -49.0743 -311.688 -155.206 417.791 16.364 425.226 277.388 PRESSAVG: 47594500 42.4606 13.2913 16.1011 13.2913 -26.9385 -17.7089 16.1011 -17.7089 4.42649 GPRESSAVG: 47594500 42.5338 13.2116 15.8801 16.868 -27.269 -18.2594 14.4035 -16.5067 5.04244 TIMING: 47594500 CPU: 56296, 0.00840617/step Wall: 56296, 0.00840617/step, 5.61696 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47594500 1884.0335 10431.0412 6835.4242 86.7144 -67762.0552 -689.0854 0.0000 0.0000 22072.3620 -27141.5652 311.9157 -49213.9272 -26968.3709 311.4271 0.0897 56.5799 310280.7626 6.6495 6.7691 PRESSURE: 47595000 -218.276 267.754 36.6113 267.754 434.108 -3.79418 36.6113 -3.79418 -558.081 GPRESSURE: 47595000 15.5528 383.811 -17.7085 367.68 319.684 23.6828 -42.5906 -128.079 -627.254 PRESSAVG: 47595000 17.2804 -9.32345 -5.41284 -9.32345 -0.474134 -9.31939 -5.41284 -9.31939 1.04446 GPRESSAVG: 47595000 16.8122 -12.27 -4.22196 -10.6122 -0.212674 -8.35788 -5.38268 -11.0078 0.925723 TIMING: 47595000 CPU: 56300.3, 0.00841572/step Wall: 56300.3, 0.00841572/step, 5.62217 hours remaining, 3852.328125 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: 47595000 1887.3892 10328.4898 6812.8083 76.5769 -67761.5246 -732.4898 0.0000 0.0000 21947.3851 -27441.3650 310.1496 -49388.7502 -27260.2722 310.8415 -114.0830 -97.3391 310567.1709 5.9502 5.8417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47595000 WRITING COORDINATES TO DCD FILE AT STEP 47595000 WRITING COORDINATES TO RESTART FILE AT STEP 47595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47595500 -375.877 -275.503 -91.7302 -275.503 -235.786 -292.787 -91.7302 -292.787 15.1275 GPRESSURE: 47595500 -355.661 -122.541 -40.0941 -192.56 -262.794 -234.565 -23.3596 11.8845 38.3168 PRESSAVG: 47595500 41.1957 -21.9837 81.5061 -21.9837 -10.657 -35.509 81.5061 -35.509 -8.69239 GPRESSAVG: 47595500 40.3737 -19.1257 81.0173 -24.0511 -9.35674 -35.2339 79.3205 -35.0601 -8.07651 TIMING: 47595500 CPU: 56304.5, 0.00842839/step Wall: 56304.5, 0.00842839/step, 5.62946 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47595500 1920.9389 10423.5289 6735.2832 84.7199 -67886.5969 -713.6842 0.0000 0.0000 22123.4386 -27312.3715 312.6375 -49435.8102 -27144.3677 309.9416 -198.8453 -193.3796 311058.2765 7.2821 7.6468 LDB: ============= START OF LOAD BALANCING ============== 56306.7 LDB: ============== END OF LOAD BALANCING =============== 56306.7 LDB: =============== DONE WITH MIGRATION ================ 56306.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56307 LDB: Largest compute 754 load 0.040957 is 13.8% of average load 0.297623 LDB: Average compute 0.010240 is 3.4% of average load 0.297623 LDB: TIME 56307 LOAD: AVG 0.297623 MAX 0.319586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56307 LOAD: AVG 0.297623 MAX 0.319586 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56307 LOAD: AVG 0.297623 MAX 0.313544 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56307 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56307 PRESSURE: 47596000 -269.127 -453.869 385.217 -453.869 238.155 -6.01295 385.217 -6.01295 -185.137 GPRESSURE: 47596000 -306.21 -59.1386 492.775 -531.626 220.62 41.3204 441.174 225.113 -123.916 PRESSAVG: 47596000 -7.45062 -12.416 27.1762 -12.416 -8.56023 77.2839 27.1762 77.2839 2.71554 GPRESSAVG: 47596000 -7.03846 -12.1994 25.892 -11.5199 -8.38374 76.176 27.1097 77.5263 2.93885 TIMING: 47596000 CPU: 56308.7, 0.00842168/step Wall: 56308.7, 0.00842168/step, 5.62381 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47596000 1842.3551 10268.7222 6835.5458 84.0269 -67746.8392 -812.1120 0.0000 0.0000 22042.7860 -27485.5153 311.4977 -49528.3014 -27311.6441 311.0376 -72.0362 -69.8355 311998.5563 -4.4318 -4.1611 PRESSURE: 47596500 19.5647 -145.336 -484.101 -145.336 -182.897 -81.8982 -484.101 -81.8982 93.9512 GPRESSURE: 47596500 187.38 -220.678 -351.802 -58.7897 -264.055 -135.133 -446.977 -14.7822 82.4602 PRESSAVG: 47596500 39.4972 -24.5748 55.1915 -24.5748 -28.8524 40.3011 55.1915 40.3011 20.0912 GPRESSAVG: 47596500 38.8657 -25.2346 56.6694 -24.2458 -28.4589 42.4588 55.3094 38.0825 19.3038 TIMING: 47596500 CPU: 56312.9, 0.00839544/step Wall: 56312.9, 0.00839544/step, 5.60512 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47596500 1882.0944 10314.7235 6782.2083 88.2844 -67820.7494 -685.7175 0.0000 0.0000 22090.1021 -27349.0541 312.1664 -49439.1562 -27171.0972 309.6431 -23.1269 1.9282 311598.3327 10.2454 9.9035 PRESSURE: 47597000 -204.332 148.664 111.449 148.664 -508.235 563.403 111.449 563.403 104.698 GPRESSURE: 47597000 -233.788 71.8839 -17.4651 159.137 -520.127 561.134 46.3468 481.343 195.75 PRESSAVG: 47597000 -32.5165 50.1397 9.75619 50.1397 -21.7445 -9.61829 9.75619 -9.61829 -3.30521 GPRESSAVG: 47597000 -33.5609 50.8283 9.1591 48.3933 -21.0834 -10.9782 8.61424 -9.80748 -4.95132 TIMING: 47597000 CPU: 56317.1, 0.0084635/step Wall: 56317.1, 0.0084635/step, 5.64938 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47597000 1905.0677 10403.5518 6739.4137 85.6881 -67669.2261 -682.4452 0.0000 0.0000 22017.9918 -27199.9582 311.1474 -49217.9500 -27034.6869 310.9244 -202.6229 -186.0549 311720.6668 -19.1887 -19.8652 LDB: ============= START OF LOAD BALANCING ============== 56320.2 LDB: ============== END OF LOAD BALANCING =============== 56320.2 LDB: =============== DONE WITH MIGRATION ================ 56320.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56320.5 LDB: Largest compute 952 load 0.041966 is 14.1% of average load 0.296839 LDB: Average compute 0.010203 is 3.4% of average load 0.296839 LDB: TIME 56320.5 LOAD: AVG 0.296839 MAX 0.317436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56320.5 LOAD: AVG 0.296839 MAX 0.317436 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56320.5 LOAD: AVG 0.296839 MAX 0.31295 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56320.5 LDB: =============== DONE WITH MIGRATION ================ 56320.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47597500 263.084 245.986 243.799 245.986 -184.83 -614.26 243.799 -614.26 -282.879 GPRESSURE: 47597500 299.61 231.498 225.429 344.124 -279.452 -520.057 298.496 -261.702 -128.983 PRESSAVG: 47597500 42.0133 -30.2494 -33.9849 -30.2494 1.76733 14.2925 -33.9849 14.2925 -23.2353 GPRESSAVG: 47597500 43.0582 -28.588 -34.4742 -32.4443 0.687902 13.8553 -33.7779 15.3793 -22.4307 TIMING: 47597500 CPU: 56321.3, 0.0084287/step Wall: 56321.3, 0.0084287/step, 5.62499 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47597500 1833.1799 10326.6451 6824.4590 70.0183 -67717.2461 -681.5543 0.0000 0.0000 21855.9705 -27488.5277 308.8578 -49344.4982 -27316.8992 310.6231 -68.2082 -36.2751 310552.9325 6.8484 7.1051 PRESSURE: 47598000 173.903 -283.844 7.85335 -283.844 207.876 294.327 7.85335 294.327 -2.7126 GPRESSURE: 47598000 183.089 -274.94 2.37799 -467.105 240.74 131.52 -51.4545 400.701 60.4773 PRESSAVG: 47598000 33.8646 -15.2346 17.5652 -15.2346 -71.0159 -24.4253 17.5652 -24.4253 -0.971291 GPRESSAVG: 47598000 32.7321 -14.5167 19.377 -14.7061 -67.6695 -23.9937 15.4213 -24.4853 -3.18084 TIMING: 47598000 CPU: 56325.5, 0.0084236/step Wall: 56325.5, 0.0084236/step, 5.62041 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47598000 1818.4972 10427.3764 6831.6197 73.7881 -67772.1875 -583.6500 0.0000 0.0000 22054.2272 -27150.3289 311.6594 -49204.5561 -26975.8552 309.9891 126.3554 161.4353 310537.6030 -12.7075 -12.7061 PRESSURE: 47598500 363.838 83.0819 -332.838 83.0819 -31.498 -87.6339 -332.838 -87.6339 -351.405 GPRESSURE: 47598500 243.23 137.587 -260.531 229.003 102.525 -143.792 -384.914 -61.7797 -315.848 PRESSAVG: 47598500 -75.6743 19.3243 -30.5656 19.3243 36.7843 -84.0001 -30.5656 -84.0001 -21.9715 GPRESSAVG: 47598500 -75.61 20.498 -31.5284 20.2025 35.6566 -83.5671 -29.6323 -84.1472 -20.8706 TIMING: 47598500 CPU: 56329.8, 0.00843711/step Wall: 56329.8, 0.00843711/step, 5.62826 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47598500 1860.3145 10419.9613 6791.1137 73.8560 -67626.0342 -700.3079 0.0000 0.0000 21829.8267 -27351.2699 308.4883 -49181.0966 -27187.0357 310.4022 -6.3551 9.9686 311014.7588 -20.2872 -20.2746 LDB: ============= START OF LOAD BALANCING ============== 56333.7 LDB: ============== END OF LOAD BALANCING =============== 56333.7 LDB: =============== DONE WITH MIGRATION ================ 56333.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56334 LDB: Largest compute 2950 load 0.041513 is 14.0% of average load 0.296424 LDB: Average compute 0.010200 is 3.4% of average load 0.296424 LDB: TIME 56334 LOAD: AVG 0.296424 MAX 0.319383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56334 LOAD: AVG 0.296424 MAX 0.319383 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56334 LOAD: AVG 0.296424 MAX 0.312562 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56334 LDB: =============== DONE WITH MIGRATION ================ 56334 Info: useSync: 1 useProxySync: 0 PRESSURE: 47599000 -566.132 -58.8281 198.66 -58.8281 -672.483 -152.834 198.66 -152.834 -418.643 GPRESSURE: 47599000 -379.237 -176.354 143.096 -172.27 -700.723 -233.886 141.711 -191.378 -493.53 PRESSAVG: 47599000 7.94248 -1.21352 -41.366 -1.21352 4.72229 -51.9744 -41.366 -51.9744 -8.04637 GPRESSAVG: 47599000 9.18976 -1.55165 -42.8672 -2.27554 5.34647 -54.8555 -42.3996 -51.6847 -6.62346 TIMING: 47599000 CPU: 56334, 0.00843257/step Wall: 56334, 0.00843257/step, 5.62406 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47599000 1837.5584 10370.5200 6824.2361 75.7285 -67759.7224 -711.2446 0.0000 0.0000 21871.4375 -27491.4865 309.0763 -49362.9241 -27326.1509 309.4644 -552.4194 -524.4967 311063.0165 1.5395 2.6376 PRESSURE: 47599500 267.051 4.03151 26.0179 4.03151 -118.037 22.0426 26.0179 22.0426 -321.361 GPRESSURE: 47599500 304.747 -117.051 46.0742 67.8815 -107.604 19.46 -44.5483 -69.7757 -350.037 PRESSAVG: 47599500 4.96224 23.1615 -28.3848 23.1615 -0.208942 -12.8818 -28.3848 -12.8818 -1.42052 GPRESSAVG: 47599500 5.45956 22.5741 -28.7602 21.4514 -1.42847 -12.8865 -27.0882 -12.0705 -1.16527 TIMING: 47599500 CPU: 56338.2, 0.00844275/step Wall: 56338.2, 0.00844275/step, 5.62967 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47599500 1904.7874 10491.2215 6816.0157 76.5974 -67814.7933 -492.4168 0.0000 0.0000 21980.4040 -27038.1840 310.6162 -49018.5880 -26862.2428 310.7461 -57.4487 -50.9648 310919.6528 1.1109 0.9553 WRITING COORDINATES TO DCD FILE AT STEP 47600000 WRITING COORDINATES TO RESTART FILE AT STEP 47600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47600000 598.475 81.7149 24.1103 81.7149 -302.199 293.208 24.1103 293.208 233.585 GPRESSURE: 47600000 525.46 203.409 -129.833 15.7908 -181.413 230.207 87.6727 37.0428 272.64 PRESSAVG: 47600000 -40.4333 48.079 -65.0453 48.079 -14.7423 17.9627 -65.0453 17.9627 -27.6456 GPRESSAVG: 47600000 -41.3619 45.3377 -66.0785 49.1443 -16.1932 19.1644 -63.0235 18.8649 -25.6558 TIMING: 47600000 CPU: 56342.4, 0.00844938/step Wall: 56342.4, 0.00844938/step, 5.63292 hours remaining, 3852.328125 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: 47600000 1879.3967 10483.4102 6790.5325 93.9441 -67852.8485 -503.8996 0.0000 0.0000 21944.3360 -27165.1285 310.1065 -49109.4645 -26997.1561 311.3267 176.6203 205.5622 311206.8725 -27.6071 -27.7369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47600000 LDB: ============= START OF LOAD BALANCING ============== 56347.2 LDB: ============== END OF LOAD BALANCING =============== 56347.2 LDB: =============== DONE WITH MIGRATION ================ 56347.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56347.6 LDB: Largest compute 754 load 0.040555 is 13.7% of average load 0.296189 LDB: Average compute 0.010180 is 3.4% of average load 0.296189 LDB: TIME 56347.6 LOAD: AVG 0.296189 MAX 0.318566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56347.6 LOAD: AVG 0.296189 MAX 0.318566 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56347.6 LOAD: AVG 0.296189 MAX 0.312251 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56347.6 LDB: =============== DONE WITH MIGRATION ================ 56347.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47600500 -146.592 -210.036 226.009 -210.036 -35.1729 -6.34009 226.009 -6.34009 49.7224 GPRESSURE: 47600500 -49.0779 -228.653 283.346 -397.112 65.8433 13.9929 103.27 112.083 -115.64 PRESSAVG: 47600500 30.7155 43.009 -8.86972 43.009 -8.49083 52.9867 -8.86972 52.9867 16.5764 GPRESSAVG: 47600500 32.1824 41.0988 -9.0663 41.1532 -8.31207 51.0647 -10.4526 53.7718 16.3722 TIMING: 47600500 CPU: 56346.7, 0.008557/step Wall: 56346.7, 0.008557/step, 5.70348 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47600500 1820.1302 10371.1201 6820.1316 95.5502 -67763.5620 -455.8208 0.0000 0.0000 22031.3863 -27081.0644 311.3366 -49112.4507 -26905.0867 311.8636 -44.0141 -32.9581 311396.8469 12.9337 13.4142 PRESSURE: 47601000 -174.534 -196.811 367.493 -196.811 -453.033 347.117 367.493 347.117 -517.443 GPRESSURE: 47601000 -166.333 -303.658 189.871 -116.676 -560.283 380.648 303.852 289.489 -425.155 PRESSAVG: 47601000 53.1924 32.594 -14.1516 32.594 -100.113 16.9471 -14.1516 16.9471 5.35264 GPRESSAVG: 47601000 52.9446 33.106 -13.4696 33.0811 -99.7466 15.7479 -13.1591 14.8428 5.02647 TIMING: 47601000 CPU: 56350.9, 0.00846759/step Wall: 56350.9, 0.00846759/step, 5.64271 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47601000 1902.0038 10361.1328 6840.4142 78.3005 -67534.7208 -856.5500 0.0000 0.0000 21937.2502 -27272.1692 310.0064 -49209.4194 -27103.1208 310.8878 -381.6704 -383.9234 310608.7739 -13.8560 -13.9252 PRESSURE: 47601500 328.925 147.241 20.6724 147.241 136.716 208.191 20.6724 208.191 -325.234 GPRESSURE: 47601500 153.599 149.923 24.3571 97.7242 266.487 212.981 67.5075 112.375 -174.613 PRESSAVG: 47601500 2.70415 -15.9715 1.15066 -15.9715 -61.9921 45.7069 1.15066 45.7069 -33.6263 GPRESSAVG: 47601500 0.349965 -14.2477 -0.119906 -14.0764 -60.7903 44.3619 3.12213 45.4176 -32.4575 TIMING: 47601500 CPU: 56355.1, 0.00843376/step Wall: 56355.1, 0.00843376/step, 5.61899 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47601500 1839.4470 10431.2366 6875.2383 84.6512 -67725.0870 -645.2618 0.0000 0.0000 22001.9353 -27137.8403 310.9205 -49139.7757 -26963.2826 311.6370 46.8022 81.8245 311375.0233 -30.9714 -30.9659 LDB: ============= START OF LOAD BALANCING ============== 56360.8 LDB: ============== END OF LOAD BALANCING =============== 56360.8 LDB: =============== DONE WITH MIGRATION ================ 56360.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56361.1 LDB: Largest compute 754 load 0.042300 is 14.2% of average load 0.297047 LDB: Average compute 0.010193 is 3.4% of average load 0.297047 LDB: TIME 56361.1 LOAD: AVG 0.297047 MAX 0.323497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56361.1 LOAD: AVG 0.297047 MAX 0.323497 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56361.1 LOAD: AVG 0.297047 MAX 0.313004 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56361.1 LDB: =============== DONE WITH MIGRATION ================ 56361.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47602000 197.262 236.108 -50.5025 236.108 336.585 -255.802 -50.5025 -255.802 19.6433 GPRESSURE: 47602000 196.566 203.761 5.88287 242.083 339.695 -173.562 -214.804 -52.5872 116.299 PRESSAVG: 47602000 26.7044 -17.7784 -34.3616 -17.7784 -23.8978 -29.2125 -34.3616 -29.2125 -3.36475 GPRESSAVG: 47602000 27.4978 -16.9411 -31.6674 -17.9094 -22.1939 -29.3805 -38.8009 -30.0731 -1.8739 TIMING: 47602000 CPU: 56359.4, 0.00851699/step Wall: 56359.4, 0.00851699/step, 5.67326 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47602000 1831.4849 10307.1518 6823.5472 87.5726 -67641.9766 -680.0659 0.0000 0.0000 22066.8156 -27205.4704 311.8373 -49272.2860 -27037.7677 310.2102 184.4965 217.5201 311661.3422 -0.1860 1.1433 PRESSURE: 47602500 -145.691 21.9413 29.1692 21.9413 -233.871 247.721 29.1692 247.721 -172.053 GPRESSURE: 47602500 -94.4299 -18.762 34.406 45.4668 -243.375 303.435 18.0519 427.912 -136.677 PRESSAVG: 47602500 8.14325 35.4313 94.3572 35.4313 -16.2388 4.93127 94.3572 4.93127 2.03126 GPRESSAVG: 47602500 7.7111 34.8304 92.0619 35.4109 -17.1059 3.36744 97.5066 4.7546 1.55109 TIMING: 47602500 CPU: 56363.6, 0.00842775/step Wall: 56363.6, 0.00842775/step, 5.61265 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47602500 1904.9625 10477.5481 6913.3671 90.1388 -67710.8632 -708.4485 0.0000 0.0000 21801.8677 -27231.4275 308.0932 -49033.2952 -27062.8430 310.2169 -183.8719 -158.1607 311730.2165 -2.0214 -2.6146 PRESSURE: 47603000 -48.4245 476.294 -53.0114 476.294 45.6602 -15.4495 -53.0114 -15.4495 -775.14 GPRESSURE: 47603000 51.1817 420.987 -41.7272 293.631 -15.1898 101.589 108.753 -152.857 -688.098 PRESSAVG: 47603000 83.165 12.0271 22.0288 12.0271 -25.7732 13.8467 22.0288 13.8467 45.7618 GPRESSAVG: 47603000 83.5468 13.411 21.1273 12.2892 -26.0206 15.9705 21.0732 11.4394 46.3366 TIMING: 47603000 CPU: 56367.8, 0.0084183/step Wall: 56367.8, 0.0084183/step, 5.60518 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47603000 1789.1949 10380.9440 6864.6361 81.8686 -67599.9701 -657.6284 0.0000 0.0000 21932.8105 -27208.1444 309.9436 -49140.9549 -27033.7704 310.7030 -259.3015 -217.3685 312460.0148 34.3845 34.6209 PRESSURE: 47603500 223.668 -2.13604 -51.0593 -2.13604 297.127 -27.0501 -51.0593 -27.0501 389.368 GPRESSURE: 47603500 51.9766 18.4535 -41.6573 45.329 352.245 -22.315 -97.6664 -53.3974 573.435 PRESSAVG: 47603500 10.8006 -24.3032 -42.059 -24.3032 -20.3576 15.6601 -42.059 15.6601 -13.4204 GPRESSAVG: 47603500 10.6754 -23.2369 -43.0117 -25.2782 -19.8264 15.2715 -43.6125 16.1425 -13.7018 TIMING: 47603500 CPU: 56372.1, 0.00847813/step Wall: 56372.1, 0.00847813/step, 5.64384 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47603500 1901.6808 10375.2654 6860.0983 75.0900 -67934.5411 -369.3632 0.0000 0.0000 22068.6969 -27023.0728 311.8639 -49091.7697 -26846.1719 310.9667 303.3872 325.8855 311340.7558 -7.6591 -7.6176 LDB: ============= START OF LOAD BALANCING ============== 56374.3 LDB: ============== END OF LOAD BALANCING =============== 56374.3 LDB: =============== DONE WITH MIGRATION ================ 56374.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56374.6 LDB: Largest compute 754 load 0.041422 is 13.9% of average load 0.297024 LDB: Average compute 0.010233 is 3.4% of average load 0.297024 LDB: TIME 56374.6 LOAD: AVG 0.297024 MAX 0.316597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56374.6 LOAD: AVG 0.297024 MAX 0.316597 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56374.6 LOAD: AVG 0.297024 MAX 0.313284 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56374.6 LDB: =============== DONE WITH MIGRATION ================ 56374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47604000 -19.8719 68.8893 195.197 68.8893 -688.046 -73.0239 195.197 -73.0239 -370.552 GPRESSURE: 47604000 -39.2672 202.631 19.9418 21.9732 -605.482 -88.4555 81.004 -61.4864 -472.864 PRESSAVG: 47604000 -28.6975 -46.502 -18.112 -46.502 28.8991 -19.1655 -18.112 -19.1655 -17.1248 GPRESSAVG: 47604000 -28.0653 -46.9096 -16.1996 -43.9387 30.0507 -18.8366 -18.1839 -17.4187 -16.2431 TIMING: 47604000 CPU: 56376.3, 0.0084361/step Wall: 56376.3, 0.0084361/step, 5.61469 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47604000 1888.8668 10352.5209 6888.4548 76.1439 -67602.0847 -674.9771 0.0000 0.0000 21935.8390 -27135.2364 309.9864 -49071.0754 -26965.5779 311.6116 -359.4903 -372.5379 311588.8108 -5.6411 -4.7526 PRESSURE: 47604500 -600.146 -57.0527 -233.136 -57.0527 104.917 240.057 -233.136 240.057 -111.962 GPRESSURE: 47604500 -576.578 -363.201 -301.826 -20.5623 69.7414 278.998 -168.9 195.901 -36.1617 PRESSAVG: 47604500 18.5505 13.632 -28.9737 13.632 -1.7786 -38.0898 -28.9737 -38.0898 25.5178 GPRESSAVG: 47604500 18.9696 11.8292 -31.0228 12.6183 -1.58962 -39.0634 -27.5782 -38.8123 25.4907 TIMING: 47604500 CPU: 56380.5, 0.00840007/step Wall: 56380.5, 0.00840007/step, 5.58955 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47604500 1896.9441 10322.6068 6843.7703 75.2907 -67698.5443 -606.9961 0.0000 0.0000 21934.2643 -27232.6642 309.9642 -49166.9285 -27065.2951 310.2336 -202.3967 -180.9994 312344.2915 14.0966 14.2902 WRITING COORDINATES TO DCD FILE AT STEP 47605000 WRITING COORDINATES TO RESTART FILE AT STEP 47605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47605000 -530.18 -170.28 43.6496 -170.28 260.337 23.6788 43.6496 23.6788 404.057 GPRESSURE: 47605000 -463.676 -157.944 -101.642 -241.514 329.815 46.6509 209.573 99.5721 362.56 PRESSAVG: 47605000 -30.5992 -7.25379 -43.6202 -7.25379 57.0377 -26.7263 -43.6202 -26.7263 -3.31946 GPRESSAVG: 47605000 -29.6523 -6.58768 -42.09 -7.89073 57.4586 -25.7104 -45.4826 -26.6968 -3.52361 TIMING: 47605000 CPU: 56384.8, 0.00855799/step Wall: 56384.8, 0.00855799/step, 5.69344 hours remaining, 3852.328125 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: 47605000 1849.8870 10397.2397 6848.5789 75.3660 -67686.1057 -473.4235 0.0000 0.0000 21869.7577 -27118.6999 309.0526 -48988.4576 -26956.3540 310.3606 44.7382 76.2326 311663.5402 7.7064 8.0942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47605000 LDB: ============= START OF LOAD BALANCING ============== 56387.9 LDB: ============== END OF LOAD BALANCING =============== 56387.9 LDB: =============== DONE WITH MIGRATION ================ 56387.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56388.2 LDB: Largest compute 754 load 0.042196 is 14.2% of average load 0.297057 LDB: Average compute 0.010179 is 3.4% of average load 0.297057 LDB: TIME 56388.2 LOAD: AVG 0.297057 MAX 0.31941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56388.2 LOAD: AVG 0.297057 MAX 0.31941 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56388.2 LOAD: AVG 0.297057 MAX 0.313281 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56388.2 LDB: =============== DONE WITH MIGRATION ================ 56388.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47605500 263.256 -355.399 4.28052 -355.399 384.949 208.655 4.28052 208.655 163.932 GPRESSURE: 47605500 319.895 -300.755 -15.5816 -222.884 408.358 248.879 -92.485 117.652 115.432 PRESSAVG: 47605500 7.56906 -20.4606 -36.4231 -20.4606 18.1016 -16.1173 -36.4231 -16.1173 -9.56997 GPRESSAVG: 47605500 7.75496 -19.2852 -36.7436 -24.1567 17.4597 -14.8951 -36.7271 -15.9092 -9.16901 TIMING: 47605500 CPU: 56389, 0.00853661/step Wall: 56389, 0.00853661/step, 5.67803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47605500 1876.7283 10313.0640 6801.3825 86.3181 -67849.0203 -514.7138 0.0000 0.0000 21964.5799 -27321.6613 310.3926 -49286.2412 -27166.6472 310.6418 270.7122 281.2284 311433.3245 5.3669 5.3485 PRESSURE: 47606000 -302.991 168.289 -446.237 168.289 -160.15 508.115 -446.237 508.115 -239.692 GPRESSURE: 47606000 -219.994 285.484 -264.901 199.892 -242.167 445.878 -519.509 442.057 -197.191 PRESSAVG: 47606000 -3.03781 29.9937 44.2507 29.9937 -8.12493 42.3006 44.2507 42.3006 13.1331 GPRESSAVG: 47606000 -4.07988 28.9144 44.6131 29.6783 -7.58429 40.9382 43.3219 40.2988 12.2335 TIMING: 47606000 CPU: 56393.3, 0.00845608/step Wall: 56393.3, 0.00845608/step, 5.62329 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47606000 1788.1075 10465.8618 6894.7967 85.7510 -67553.8711 -727.2336 0.0000 0.0000 21900.0551 -27146.5326 309.4807 -49046.5877 -26975.5157 309.9803 -234.2778 -219.7840 312207.3453 0.6568 0.1898 PRESSURE: 47606500 391.035 187.334 -197.308 187.334 230.124 -480.195 -197.308 -480.195 375.451 GPRESSURE: 47606500 163.822 87.8068 -219.536 221.228 410.5 -445.321 -256.843 -335.012 416.408 PRESSAVG: 47606500 -7.10071 4.59151 15.6695 4.59151 -12.5205 -22.8216 15.6695 -22.8216 26.4771 GPRESSAVG: 47606500 -8.34387 5.7858 17.3873 3.93867 -13.1914 -20.547 15.6022 -24.0495 25.4723 TIMING: 47606500 CPU: 56397.5, 0.00847006/step Wall: 56397.5, 0.00847006/step, 5.63141 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47606500 1818.4298 10418.7548 6879.2421 91.5333 -67785.6193 -465.8259 0.0000 0.0000 21908.0159 -27135.4694 309.5932 -49043.4852 -26965.0043 310.7630 332.2035 330.2432 311906.0875 2.2853 1.3123 LDB: ============= START OF LOAD BALANCING ============== 56401.4 LDB: ============== END OF LOAD BALANCING =============== 56401.4 LDB: =============== DONE WITH MIGRATION ================ 56401.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56401.8 LDB: Largest compute 754 load 0.039409 is 13.2% of average load 0.299255 LDB: Average compute 0.010204 is 3.4% of average load 0.299255 LDB: TIME 56401.8 LOAD: AVG 0.299255 MAX 0.325878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56401.8 LOAD: AVG 0.299255 MAX 0.325878 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56401.8 LOAD: AVG 0.299255 MAX 0.315546 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56401.8 LDB: =============== DONE WITH MIGRATION ================ 56401.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47607000 406.336 -137.114 -69.6131 -137.114 45.8978 277.913 -69.6131 277.913 108.017 GPRESSURE: 47607000 596.744 -64.9053 9.79101 -150.72 -32.7961 80.5627 -18.2177 178.992 -28.6526 PRESSAVG: 47607000 -3.64759 49.1992 -46.8545 49.1992 77.3301 -24.1271 -46.8545 -24.1271 -2.9267 GPRESSAVG: 47607000 -4.98478 49.3426 -49.5083 47.1213 77.6178 -22.8187 -46.1151 -24.4153 -3.77808 TIMING: 47607000 CPU: 56401.7, 0.00849642/step Wall: 56401.7, 0.00849642/step, 5.64776 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47607000 1880.8275 10419.3778 6852.5489 92.2612 -67708.0541 -663.0101 0.0000 0.0000 21881.9290 -27244.1197 309.2246 -49126.0488 -27074.0015 309.6048 186.7504 178.4317 310852.9592 23.5853 22.9516 PRESSURE: 47607500 -132.474 84.5267 -369.302 84.5267 -398.136 276.253 -369.302 276.253 -89.4726 GPRESSURE: 47607500 -169.044 42.8017 -287.56 -103.745 -425.173 278.129 -59.0519 288.926 18.4865 PRESSAVG: 47607500 -14.1073 61.652 -8.22037 61.652 56.9912 23.6375 -8.22037 23.6375 13.8671 GPRESSAVG: 47607500 -12.851 62.6732 -8.32082 63.0686 55.279 23.4327 -8.53452 24.2603 12.8125 TIMING: 47607500 CPU: 56406, 0.00846588/step Wall: 56406, 0.00846588/step, 5.62629 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47607500 1933.8322 10359.0702 6867.3823 80.3948 -67544.4543 -712.3991 0.0000 0.0000 22180.8510 -26835.3228 313.4488 -49016.1738 -26664.6773 311.0879 -206.6944 -191.9100 311958.3268 18.9170 18.4135 PRESSURE: 47608000 -403.389 -483.732 -46.5246 -483.732 -392.799 -158.19 -46.5246 -158.19 411.933 GPRESSURE: 47608000 -273.915 -104.784 -69.7318 -557.022 -545.449 -113.119 49.9773 71.9722 448.912 PRESSAVG: 47608000 20.6669 44.8872 -20.6251 44.8872 -23.6607 60.8835 -20.6251 60.8835 -4.48628 GPRESSAVG: 47608000 22.7154 46.1334 -20.438 45.6951 -24.277 61.5423 -24.2292 61.2876 -4.15984 TIMING: 47608000 CPU: 56410.2, 0.00841325/step Wall: 56410.2, 0.00841325/step, 5.59014 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47608000 1875.6834 10221.1993 6794.7965 98.7112 -67721.8238 -526.6903 0.0000 0.0000 21993.7592 -27264.3645 310.8049 -49258.1237 -27083.5582 311.2436 -128.0847 -123.4842 313337.4369 -2.4934 -1.9072 LDB: ============= START OF LOAD BALANCING ============== 56415 LDB: ============== END OF LOAD BALANCING =============== 56415 LDB: =============== DONE WITH MIGRATION ================ 56415 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56415.3 LDB: Largest compute 952 load 0.040616 is 13.6% of average load 0.298136 LDB: Average compute 0.010197 is 3.4% of average load 0.298136 LDB: TIME 56415.3 LOAD: AVG 0.298136 MAX 0.325162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56415.3 LOAD: AVG 0.298136 MAX 0.325162 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56415.3 LOAD: AVG 0.298136 MAX 0.314197 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56415.3 LDB: =============== DONE WITH MIGRATION ================ 56415.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47608500 61.0205 96.5901 229.689 96.5901 191.835 113.099 229.689 113.099 66.6282 GPRESSURE: 47608500 117.829 133.496 288.889 73.7386 157.424 186.667 45.831 -4.73978 74.6735 PRESSAVG: 47608500 23.1762 21.8074 15.8383 21.8074 -23.2545 2.52387 15.8383 2.52387 -1.85745 GPRESSAVG: 47608500 22.2016 22.4805 14.6851 20.7381 -20.3954 1.83259 17.824 3.33487 -2.5766 TIMING: 47608500 CPU: 56414.4, 0.0085193/step Wall: 56414.4, 0.0085193/step, 5.65942 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47608500 1826.7390 10312.1743 6807.0890 80.4959 -67663.6807 -448.5285 0.0000 0.0000 22011.5629 -27074.1481 311.0565 -49085.7110 -26895.4266 311.1594 106.4946 116.6419 311909.6926 -0.6453 -0.2568 PRESSURE: 47609000 394.173 -146.753 197.547 -146.753 40.8042 205.949 197.547 205.949 734.402 GPRESSURE: 47609000 354.567 -194.096 229.543 -144.097 177.016 348.491 202.107 -104.066 715.329 PRESSAVG: 47609000 20.8025 -23.6079 10.0271 -23.6079 -9.24835 38.366 10.0271 38.366 23.6595 GPRESSAVG: 47609000 20.4716 -23.3329 10.7044 -21.603 -9.11977 36.7528 9.88625 38.828 25.1473 TIMING: 47609000 CPU: 56418.7, 0.00848613/step Wall: 56418.7, 0.00848613/step, 5.6362 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47609000 1810.7038 10363.0838 6880.8017 85.1834 -67478.0312 -541.4488 0.0000 0.0000 21961.4829 -26918.2243 310.3488 -48879.7073 -26744.4751 310.6097 389.7931 415.6373 311577.7273 11.7379 12.1664 PRESSURE: 47609500 203.465 80.5386 209.935 80.5386 203.078 -631.733 209.935 -631.733 -29.8237 GPRESSURE: 47609500 183.005 78.2574 255.813 133.011 206.603 -485.593 -48.5472 -413.969 98.8456 PRESSAVG: 47609500 28.9971 31.7007 34.1984 31.7007 3.77452 7.88685 34.1984 7.88685 -28.566 GPRESSAVG: 47609500 29.4147 32.6348 32.854 33.6028 2.8508 7.76927 36.1233 8.59294 -27.6909 TIMING: 47609500 CPU: 56422.9, 0.00850725/step Wall: 56422.9, 0.00850725/step, 5.64905 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47609500 1883.0133 10372.9009 6835.7610 77.9595 -67844.4236 -492.7616 0.0000 0.0000 22194.4838 -26973.0667 313.6415 -49167.5505 -26804.5725 311.9244 125.5730 162.8179 312092.0744 1.4018 1.5249 LDB: ============= START OF LOAD BALANCING ============== 56428.6 LDB: ============== END OF LOAD BALANCING =============== 56428.6 LDB: =============== DONE WITH MIGRATION ================ 56428.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56428.9 LDB: Largest compute 952 load 0.040665 is 13.7% of average load 0.297288 LDB: Average compute 0.010198 is 3.4% of average load 0.297288 LDB: TIME 56428.9 LOAD: AVG 0.297288 MAX 0.324966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56428.9 LOAD: AVG 0.297288 MAX 0.324966 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56428.9 LOAD: AVG 0.297288 MAX 0.313243 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56428.9 LDB: =============== DONE WITH MIGRATION ================ 56428.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47610000 WRITING COORDINATES TO RESTART FILE AT STEP 47610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47610000 241.412 -400.708 -33.4575 -400.708 207.134 193.477 -33.4575 193.477 423.059 GPRESSURE: 47610000 336.421 -732.966 13.781 -455.128 188.717 171.248 260.492 -36.7676 426.632 PRESSAVG: 47610000 -31.0559 72.9777 29.4669 72.9777 31.8336 24.028 29.4669 24.028 -2.61609 GPRESSAVG: 47610000 -31.0175 72.7093 28.9986 71.1627 32.0136 23.516 28.8062 23.078 -4.69303 TIMING: 47610000 CPU: 56427.2, 0.00852639/step Wall: 56427.2, 0.00852639/step, 5.66058 hours remaining, 3852.328125 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: 47610000 1918.4881 10469.6162 6856.3079 84.6767 -67822.9297 -477.9758 0.0000 0.0000 22017.9089 -26953.9077 311.1462 -48971.8166 -26780.9488 312.2826 290.5350 317.2568 311672.3294 -0.6128 -1.2323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47610000 PRESSURE: 47610500 361.663 347.011 -101.735 347.011 -24.8951 250.737 -101.735 250.737 65.0292 GPRESSURE: 47610500 391.432 419.273 -138.39 301.106 -57.5052 84.6802 -41.4325 198.247 130.588 PRESSAVG: 47610500 45.3544 72.3247 3.00629 72.3247 -20.6611 3.09709 3.00629 3.09709 25.2708 GPRESSAVG: 47610500 44.3131 72.8912 3.45532 73.4429 -16.8964 3.56716 4.92441 2.75264 24.193 TIMING: 47610500 CPU: 56431.4, 0.00846159/step Wall: 56431.4, 0.00846159/step, 5.61638 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47610500 1833.3638 10487.9542 6777.7675 70.7632 -67781.1210 -579.9394 0.0000 0.0000 21990.8158 -27200.3958 310.7633 -49191.2115 -27025.5379 310.6210 133.9324 154.8382 311199.5763 16.6547 17.2032 PRESSURE: 47611000 556.363 -65.4854 -60.0831 -65.4854 368.032 152.524 -60.0831 152.524 339.877 GPRESSURE: 47611000 606.514 -135.22 -371.369 48.4432 384.528 106.653 -8.60116 273.395 415.786 PRESSAVG: 47611000 39.4267 34.7833 -2.67037 34.7833 -27.4153 -4.36842 -2.67037 -4.36842 -41.1791 GPRESSAVG: 47611000 40.7527 35.041 -2.42152 35.5106 -25.6982 -3.2015 -4.23464 -3.84191 -39.3359 TIMING: 47611000 CPU: 56435.6, 0.00841817/step Wall: 56435.6, 0.00841817/step, 5.58639 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47611000 1880.1079 10263.4667 6871.9845 82.9002 -67904.1519 -454.6510 0.0000 0.0000 21913.6708 -27346.6728 309.6731 -49260.3436 -27185.6928 310.1060 421.4241 468.9428 312759.1165 -9.7225 -8.0938 PRESSURE: 47611500 -392.425 -357.709 -7.49604 -357.709 -53.065 131.854 -7.49604 131.854 -201.052 GPRESSURE: 47611500 -288.448 -141.028 -121.724 -194.089 -90.4985 48.9397 140.671 211.971 -209.52 PRESSAVG: 47611500 -18.8368 25.3255 -56.1389 25.3255 32.2155 -41.0975 -56.1389 -41.0975 -6.54825 GPRESSAVG: 47611500 -17.5381 26.5783 -55.3024 25.0604 29.5155 -42.5674 -56.856 -42.6851 -6.41316 TIMING: 47611500 CPU: 56439.8, 0.00841626/step Wall: 56439.8, 0.00841626/step, 5.58396 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47611500 1879.2558 10458.5930 6876.0771 87.4738 -68121.5462 -501.8632 0.0000 0.0000 21860.0259 -27461.9839 308.9151 -49322.0098 -27288.3640 309.8574 -215.5138 -196.1554 311030.9886 2.2768 1.8548 LDB: ============= START OF LOAD BALANCING ============== 56442.1 LDB: ============== END OF LOAD BALANCING =============== 56442.1 LDB: =============== DONE WITH MIGRATION ================ 56442.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56442.4 LDB: Largest compute 754 load 0.042892 is 14.3% of average load 0.299868 LDB: Average compute 0.010203 is 3.4% of average load 0.299868 LDB: TIME 56442.4 LOAD: AVG 0.299868 MAX 0.322543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56442.4 LOAD: AVG 0.299868 MAX 0.322543 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56442.4 LOAD: AVG 0.299868 MAX 0.315004 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56442.4 LDB: =============== DONE WITH MIGRATION ================ 56442.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47612000 567.336 35.1044 -119.391 35.1044 245.706 128.122 -119.391 128.122 439.999 GPRESSURE: 47612000 707.209 -140.136 18.6757 228.845 225.154 46.4417 -99.4914 -55.4353 347.904 PRESSAVG: 47612000 -1.28834 13.9268 -16.9922 13.9268 -13.4111 -20.0802 -16.9922 -20.0802 3.86333 GPRESSAVG: 47612000 0.630715 13.3537 -16.9012 10.8448 -13.9759 -18.8388 -14.602 -20.5039 2.00916 TIMING: 47612000 CPU: 56444.1, 0.00850145/step Wall: 56444.1, 0.00850145/step, 5.6393 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47612000 1814.3430 10438.5446 6837.7509 91.2563 -68215.8410 -233.0732 0.0000 0.0000 21811.3116 -27455.7079 308.2267 -49267.0195 -27287.1084 310.0218 417.6801 426.7557 311421.6738 -3.6120 -3.7787 PRESSURE: 47612500 -531.152 171.528 206.79 171.528 -304.856 -245.595 206.79 -245.595 69.4367 GPRESSURE: 47612500 -460.153 99.9777 11.6777 190.203 -161.82 -183.254 226.145 -146.742 -78.1735 PRESSAVG: 47612500 -19.859 -21.9037 49.7513 -21.9037 55.9797 41.3272 49.7513 41.3272 7.81373 GPRESSAVG: 47612500 -20.8291 -20.9417 49.0274 -22.5487 59.6988 40.8375 48.9378 40.3766 10.7701 TIMING: 47612500 CPU: 56448.3, 0.00847647/step Wall: 56448.3, 0.00847647/step, 5.62155 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47612500 1812.3128 10330.0565 6827.3555 83.9034 -67587.5433 -595.2505 0.0000 0.0000 21756.2514 -27372.9143 307.4486 -49129.1656 -27202.6702 309.4975 -255.5238 -233.3824 312962.7387 14.6448 16.5466 PRESSURE: 47613000 850.903 227.737 -156.479 227.737 174.315 219.634 -156.479 219.634 -146.719 GPRESSURE: 47613000 589.986 227.798 -250.658 342.329 248.015 148.176 -87.6827 437.997 42.3549 PRESSAVG: 47613000 -59.3467 36.3231 44.5342 36.3231 11.5142 13.9462 44.5342 13.9462 -37.9263 GPRESSAVG: 47613000 -61.2808 37.6134 44.5548 33.7147 10.2161 12.3254 45.3475 13.7842 -37.4194 TIMING: 47613000 CPU: 56452.5, 0.00839673/step Wall: 56452.5, 0.00839673/step, 5.5675 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47613000 1862.0391 10292.4291 6847.0298 77.4028 -67934.9741 -420.6939 0.0000 0.0000 22063.2189 -27213.5483 311.7865 -49276.7672 -27039.7820 309.7086 292.8328 293.4518 312128.0211 -28.5863 -29.4947 LDB: ============= START OF LOAD BALANCING ============== 56455.6 LDB: ============== END OF LOAD BALANCING =============== 56455.6 LDB: =============== DONE WITH MIGRATION ================ 56455.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56455.9 LDB: Largest compute 754 load 0.045205 is 15.1% of average load 0.298484 LDB: Average compute 0.010206 is 3.4% of average load 0.298484 LDB: TIME 56455.9 LOAD: AVG 0.298484 MAX 0.320787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56455.9 LOAD: AVG 0.298484 MAX 0.320787 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56455.9 LOAD: AVG 0.298484 MAX 0.314475 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56456 LDB: =============== DONE WITH MIGRATION ================ 56456 Info: useSync: 1 useProxySync: 0 PRESSURE: 47613500 -180.658 154.103 54.3991 154.103 300.912 62.0427 54.3991 62.0427 -199.814 GPRESSURE: 47613500 34.5935 57.6565 -60.8918 38.4752 96.1946 89.134 140.643 -2.54855 -187.964 PRESSAVG: 47613500 -7.4147 74.7888 -4.43916 74.7888 23.5584 -12.693 -4.43916 -12.693 -29.143 GPRESSAVG: 47613500 -8.46329 73.3893 -4.17192 74.0671 25.6604 -12.1625 -3.18438 -12.8011 -28.3234 TIMING: 47613500 CPU: 56456.8, 0.00845158/step Wall: 56456.8, 0.00845158/step, 5.60269 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47613500 1901.2386 10452.9193 6854.9034 83.8469 -67800.3057 -583.9318 0.0000 0.0000 22099.4485 -26991.8809 312.2985 -49091.3294 -26825.2146 310.6992 -26.5200 -19.0587 312087.3560 -4.3331 -3.7088 PRESSURE: 47614000 163.501 182.832 113.857 182.832 320.301 -106.887 113.857 -106.887 334.212 GPRESSURE: 47614000 266.594 217.767 -19.2312 -62.7968 327.531 -220.775 109.105 -31.7172 214.283 PRESSAVG: 47614000 41.4025 37.1885 29.7036 37.1885 -98.9019 -25.1032 29.7036 -25.1032 -6.97832 GPRESSAVG: 47614000 44.254 39.6237 29.0988 37.1045 -99.3532 -25.7335 30.2192 -26.2439 -8.19924 TIMING: 47614000 CPU: 56461, 0.00848855/step Wall: 56461, 0.00848855/step, 5.62602 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47614000 1870.3190 10334.8265 6867.8616 74.4559 -67765.8616 -570.4780 0.0000 0.0000 21990.4423 -27198.4343 310.7580 -49188.8766 -27029.2571 310.8406 272.6713 269.4692 311353.9293 -21.4926 -21.0995 PRESSURE: 47614500 365.745 193.67 228.412 193.67 -16.8828 399.172 228.412 399.172 -71.9579 GPRESSURE: 47614500 323.011 291.303 46.4546 440.86 315.709 301.062 336.025 76.7995 -224.876 PRESSAVG: 47614500 3.39145 28.7581 -95.7106 28.7581 -18.6204 -28.0064 -95.7106 -28.0064 4.87838 GPRESSAVG: 47614500 2.56917 27.7315 -96.7711 26.9704 -19.1068 -28.9532 -93.3206 -27.3544 7.37298 TIMING: 47614500 CPU: 56465.2, 0.0084171/step Wall: 56465.2, 0.0084171/step, 5.5775 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47614500 1856.8263 10373.1948 6879.6349 78.1875 -68007.7507 -448.6517 0.0000 0.0000 22016.7445 -27251.8145 311.1297 -49268.5589 -27082.2431 310.0303 92.3014 137.9479 310890.7395 -3.4502 -3.0549 LDB: ============= START OF LOAD BALANCING ============== 56469.1 LDB: ============== END OF LOAD BALANCING =============== 56469.1 LDB: =============== DONE WITH MIGRATION ================ 56469.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56469.5 LDB: Largest compute 754 load 0.041792 is 14.0% of average load 0.298071 LDB: Average compute 0.010196 is 3.4% of average load 0.298071 LDB: TIME 56469.5 LOAD: AVG 0.298071 MAX 0.321988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56469.5 LOAD: AVG 0.298071 MAX 0.321988 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56469.5 LOAD: AVG 0.298071 MAX 0.314348 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56469.5 LDB: =============== DONE WITH MIGRATION ================ 56469.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47615000 WRITING COORDINATES TO RESTART FILE AT STEP 47615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47615000 653.212 -138.61 -192.447 -138.61 58.8022 327.055 -192.447 327.055 -169.971 GPRESSURE: 47615000 625.165 -326.328 -201.068 -328.176 79.7095 183.495 -232.485 188.722 -143.457 PRESSAVG: 47615000 -6.85732 20.791 33.4135 20.791 -8.61973 -0.633773 33.4135 -0.633773 3.14626 GPRESSAVG: 47615000 -6.2457 16.064 34.3395 22.3284 -8.85913 -1.26139 32.3041 1.29191 3.20948 TIMING: 47615000 CPU: 56469.5, 0.00849641/step Wall: 56469.5, 0.00849641/step, 5.62887 hours remaining, 3852.328125 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: 47615000 1875.3706 10424.1404 6842.4943 88.0554 -68028.8683 -478.8064 0.0000 0.0000 21987.7372 -27289.8768 310.7198 -49277.6140 -27119.5017 309.8190 180.6809 187.1391 310432.6379 -4.1103 -3.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47615000 PRESSURE: 47615500 225.475 -69.6812 -188.065 -69.6812 -305.413 56.6718 -188.065 56.6718 413.178 GPRESSURE: 47615500 201.484 -139.715 0.847656 -23.72 -252.329 -51.3914 -408.474 -104.119 448.959 PRESSAVG: 47615500 60.6337 45.0957 -41.4704 45.0957 29.7707 -34.2295 -41.4704 -34.2295 -9.06958 GPRESSAVG: 47615500 62.8284 46.2856 -41.2275 44.6305 27.6529 -34.0364 -40.0461 -35.4199 -9.29581 TIMING: 47615500 CPU: 56473.7, 0.00851351/step Wall: 56473.7, 0.00851351/step, 5.63902 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47615500 1801.6695 10458.6615 6827.3865 80.7124 -68020.1543 -652.8395 0.0000 0.0000 22218.2181 -27286.3458 313.9769 -49504.5639 -27111.9696 310.9137 111.0801 132.7047 311048.7094 27.1116 27.0618 PRESSURE: 47616000 -123.945 98.8693 262.17 98.8693 345.157 134.251 262.17 134.251 19.1348 GPRESSURE: 47616000 -68.2766 13.9118 158.343 167.576 329.13 167.671 116.594 132.947 17.0961 PRESSAVG: 47616000 3.85638 17.0238 11.065 17.0238 -29.3763 -9.05432 11.065 -9.05432 22.2862 GPRESSAVG: 47616000 6.16108 16.5489 10.3245 14.7597 -27.4417 -7.34385 11.3663 -6.6834 21.2895 TIMING: 47616000 CPU: 56478, 0.0085344/step Wall: 56478, 0.0085344/step, 5.65167 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47616000 1920.4199 10372.9586 6850.1139 70.4269 -68102.7766 -476.5861 0.0000 0.0000 22035.8405 -27329.6028 311.3996 -49365.4433 -27157.5950 311.0353 80.1156 92.6497 310735.7334 -1.0779 0.0030 LDB: ============= START OF LOAD BALANCING ============== 56482.8 LDB: ============== END OF LOAD BALANCING =============== 56482.8 LDB: =============== DONE WITH MIGRATION ================ 56482.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56483.1 LDB: Largest compute 754 load 0.042770 is 14.3% of average load 0.299175 LDB: Average compute 0.010234 is 3.4% of average load 0.299175 LDB: TIME 56483.1 LOAD: AVG 0.299175 MAX 0.32386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56483.1 LOAD: AVG 0.299175 MAX 0.32386 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56483.1 LOAD: AVG 0.299175 MAX 0.315512 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56483.1 LDB: =============== DONE WITH MIGRATION ================ 56483.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47616500 381.277 105.523 334.153 105.523 316.149 -130.633 334.153 -130.633 446.568 GPRESSURE: 47616500 346.894 -39.4976 341.504 9.73012 233.278 -11.7834 284.278 72.3176 563.837 PRESSAVG: 47616500 15.4705 70.1525 -7.04103 70.1525 -16.7238 10.5199 -7.04103 10.5199 -19.2586 GPRESSAVG: 47616500 14.6223 66.757 -5.074 70.0056 -16.3586 11.0994 -7.82933 13.0434 -17.6051 TIMING: 47616500 CPU: 56482.2, 0.00850807/step Wall: 56482.2, 0.00850807/step, 5.63305 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47616500 1787.6944 10342.0863 6846.6718 91.8910 -68192.2348 -295.6669 0.0000 0.0000 21917.7370 -27501.8213 309.7306 -49419.5583 -27314.5153 310.6122 381.3313 381.3363 311031.8785 -6.8373 -6.4472 PRESSURE: 47617000 -401.452 202.41 -115.416 202.41 -491.988 -666.536 -115.416 -666.536 -595.304 GPRESSURE: 47617000 -411.254 -110.349 -124.204 89.0447 -476.081 -536.382 283.199 -492.495 -526.457 PRESSAVG: 47617000 20.5043 47.8232 -21.0046 47.8232 -10.4651 -11.9595 -21.0046 -11.9595 -6.21115 GPRESSAVG: 47617000 22.3688 46.0895 -21.4521 49.0219 -11.7365 -12.0623 -19.542 -14.8983 -7.49704 TIMING: 47617000 CPU: 56486.5, 0.00848471/step Wall: 56486.5, 0.00848471/step, 5.61641 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47617000 1874.6065 10425.5825 6814.5996 76.0220 -67926.0518 -573.2984 0.0000 0.0000 21985.7461 -27322.7935 310.6917 -49308.5396 -27155.4931 310.5824 -496.2479 -471.2640 313064.2539 1.2760 1.0451 PRESSURE: 47617500 57.0205 213.016 -250.376 213.016 228.06 239.091 -250.376 239.091 -39.6432 GPRESSURE: 47617500 -47.4016 148.328 -221.395 106.857 292.88 288.209 -307.636 282.877 0.612559 PRESSAVG: 47617500 11.4048 -41.3378 -20.1427 -41.3378 2.5394 -25.1853 -20.1427 -25.1853 -8.75876 GPRESSAVG: 47617500 10.2278 -41.1325 -20.2812 -42.1076 4.81019 -25.6426 -21.7369 -20.9607 -9.05942 TIMING: 47617500 CPU: 56490.7, 0.00849859/step Wall: 56490.7, 0.00849859/step, 5.62442 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47617500 1831.3742 10354.9453 6801.2179 84.8645 -68056.0840 -421.9304 0.0000 0.0000 22199.5409 -27206.0716 313.7129 -49405.6125 -27031.4873 310.8549 81.8126 82.0302 312184.2197 1.7285 1.9928 LDB: ============= START OF LOAD BALANCING ============== 56496.4 LDB: ============== END OF LOAD BALANCING =============== 56496.4 LDB: =============== DONE WITH MIGRATION ================ 56496.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56496.7 LDB: Largest compute 2942 load 0.040595 is 13.7% of average load 0.297090 LDB: Average compute 0.010174 is 3.4% of average load 0.297090 LDB: TIME 56496.8 LOAD: AVG 0.29709 MAX 0.329032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56496.8 LOAD: AVG 0.29709 MAX 0.329032 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56496.8 LOAD: AVG 0.29709 MAX 0.313228 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56496.8 LDB: =============== DONE WITH MIGRATION ================ 56496.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47618000 203.464 -316.916 22.0163 -316.916 484.609 -55.95 22.0163 -55.95 449.187 GPRESSURE: 47618000 196.59 -291.396 -125.881 -220.007 519.039 -129.086 273.998 -160.452 489.014 PRESSAVG: 47618000 -48.6499 25.1253 -28.3193 25.1253 -6.28128 -5.80724 -28.3193 -5.80724 0.598629 GPRESSAVG: 47618000 -48.0043 27.6682 -29.1977 25.7296 -6.92034 -5.23825 -28.4062 -5.09067 0.786492 TIMING: 47618000 CPU: 56495, 0.00859982/step Wall: 56495, 0.00859982/step, 5.69022 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47618000 1807.9493 10352.0694 6897.8292 74.3785 -67983.4722 -486.7183 0.0000 0.0000 21952.1236 -27385.8406 310.2165 -49337.9642 -27209.7705 310.1596 379.0867 401.5478 311494.3690 -18.1109 -18.0460 PRESSURE: 47618500 983.883 -109.163 455.441 -109.163 -208.993 9.35819 455.441 9.35819 632.198 GPRESSURE: 47618500 833.958 -188.221 454.031 -45.4935 -113.22 5.77656 476.773 -129.852 747.173 PRESSAVG: 47618500 -37.0037 66.7339 -10.6746 66.7339 64.0879 -24.8211 -10.6746 -24.8211 10.8282 GPRESSAVG: 47618500 -36.5512 66.0173 -11.5004 66.5296 63.4524 -26.1158 -10.4681 -22.9311 11.2 TIMING: 47618500 CPU: 56499.3, 0.00848994/step Wall: 56499.3, 0.00848994/step, 5.61633 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47618500 1906.7942 10445.8349 6820.2162 80.2580 -67951.6036 -439.2712 0.0000 0.0000 21926.6951 -27211.0764 309.8572 -49137.7714 -27048.0408 310.0582 469.0292 489.3037 311477.0632 12.6375 12.7004 PRESSURE: 47619000 -283.694 -192.213 201.871 -192.213 -338.21 86.7049 201.871 86.7049 335.755 GPRESSURE: 47619000 -140.026 -65.9616 357.054 -237.701 -264.689 137.896 241.146 -40.4738 193.439 PRESSAVG: 47619000 -26.7257 -4.92091 10.6557 -4.92091 36.3855 1.03709 10.6557 1.03709 -14.9792 GPRESSAVG: 47619000 -26.9505 -4.39141 11.1673 -3.81278 35.6954 -0.27041 12.8834 -0.553464 -15.8591 TIMING: 47619000 CPU: 56503.5, 0.00853026/step Wall: 56503.5, 0.00853026/step, 5.64182 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47619000 1921.8533 10286.2788 6819.2650 66.2017 -68101.9065 -444.7115 0.0000 0.0000 22077.4358 -27375.5834 311.9874 -49453.0192 -27199.5574 310.5608 -95.3827 -70.4255 311721.3331 -1.7732 -2.3714 PRESSURE: 47619500 322.404 410.872 -109.018 410.872 -408.347 365.239 -109.018 365.239 272.894 GPRESSURE: 47619500 368.961 342.889 -35.4166 484.067 -287.246 172.202 -130.367 140.391 203.954 PRESSAVG: 47619500 57.4949 -8.926 -54.8493 -8.926 -67.9695 -23.9135 -54.8493 -23.9135 44.3856 GPRESSAVG: 47619500 57.1995 -9.99267 -54.9418 -8.08772 -67.8141 -22.9284 -53.5268 -22.6041 44.9776 TIMING: 47619500 CPU: 56507.8, 0.00845674/step Wall: 56507.8, 0.00845674/step, 5.59202 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47619500 1863.7547 10446.4146 6871.5100 73.7289 -67642.4746 -718.6315 0.0000 0.0000 21877.4099 -27228.2879 309.1607 -49105.6978 -27056.4912 310.6564 62.3170 95.2230 311985.9346 11.3037 11.4543 LDB: ============= START OF LOAD BALANCING ============== 56510 LDB: ============== END OF LOAD BALANCING =============== 56510 LDB: =============== DONE WITH MIGRATION ================ 56510 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56510.3 LDB: Largest compute 952 load 0.040747 is 13.6% of average load 0.299762 LDB: Average compute 0.010202 is 3.4% of average load 0.299762 LDB: TIME 56510.4 LOAD: AVG 0.299762 MAX 0.324279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56510.4 LOAD: AVG 0.299762 MAX 0.324279 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56510.4 LOAD: AVG 0.299762 MAX 0.31592 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56510.4 LDB: =============== DONE WITH MIGRATION ================ 56510.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47620000 WRITING COORDINATES TO RESTART FILE AT STEP 47620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47620000 -486.424 -95.527 -15.3969 -95.527 -74.3307 -211.857 -15.3969 -211.857 38.4585 GPRESSURE: 47620000 -634.884 -65.91 -27.603 53.3301 38.7645 -166.207 -56.9095 -261.858 118.153 PRESSAVG: 47620000 -34.3985 61.0284 -45.3199 61.0284 -26.1663 -2.06205 -45.3199 -2.06205 -5.50135 GPRESSAVG: 47620000 -34.6409 60.1596 -45.8563 61.0389 -27.959 -3.41414 -46.5638 -2.00383 -4.91358 TIMING: 47620000 CPU: 56512, 0.00850051/step Wall: 56512, 0.00850051/step, 5.61978 hours remaining, 3852.328125 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: 47620000 1913.7271 10197.4489 6801.9169 92.9059 -67679.8473 -730.3444 0.0000 0.0000 21978.8982 -27425.2948 310.5949 -49404.1930 -27253.7855 309.5138 -174.0989 -159.3224 310813.0183 -22.0220 -22.5045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47620000 PRESSURE: 47620500 413.123 -153.423 226.025 -153.423 -337.352 253.817 226.025 253.817 489.965 GPRESSURE: 47620500 367.888 64.3752 327.11 -42.6269 -229.48 244.543 -74.377 215.078 410.311 PRESSAVG: 47620500 -45.6405 3.74549 56.3126 3.74549 6.03458 -60.5909 56.3126 -60.5909 -22.2072 GPRESSAVG: 47620500 -44.9243 4.73319 55.3277 3.02266 9.03065 -60.9343 56.0676 -58.7447 -22.4302 TIMING: 47620500 CPU: 56516.3, 0.0085114/step Wall: 56516.3, 0.0085114/step, 5.6258 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47620500 1852.0431 10349.2712 6777.0106 82.1121 -67799.9995 -525.6957 0.0000 0.0000 21789.6673 -27475.5909 307.9208 -49265.2582 -27303.6093 309.7025 188.5784 182.9066 311533.4932 -20.6044 -19.4413 PRESSURE: 47621000 -398.255 146.214 346.214 146.214 -3.47067 -109.286 346.214 -109.286 -181.1 GPRESSURE: 47621000 -371.282 140.542 226.317 -39.7804 19.9023 -216.622 182.984 -83.3335 -159.701 PRESSAVG: 47621000 -62.9192 -7.72644 -59.584 -7.72644 60.2373 -53.4448 -59.584 -53.4448 -1.95831 GPRESSAVG: 47621000 -64.0742 -9.54137 -58.0463 -6.01812 62.4501 -51.7088 -60.7052 -56.6748 -1.44459 TIMING: 47621000 CPU: 56520.5, 0.00847168/step Wall: 56520.5, 0.00847168/step, 5.59837 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47621000 1864.9525 10406.3593 6832.4402 89.9891 -67661.3992 -611.0325 0.0000 0.0000 21808.2606 -27270.4300 308.1835 -49078.6907 -27089.9052 310.0460 -194.2753 -170.3600 312390.6488 -1.5467 -1.0229 LDB: ============= START OF LOAD BALANCING ============== 56523.6 LDB: ============== END OF LOAD BALANCING =============== 56523.6 LDB: =============== DONE WITH MIGRATION ================ 56523.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56523.9 LDB: Largest compute 2942 load 0.041613 is 13.9% of average load 0.298413 LDB: Average compute 0.010209 is 3.4% of average load 0.298413 LDB: TIME 56523.9 LOAD: AVG 0.298413 MAX 0.317529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56523.9 LOAD: AVG 0.298413 MAX 0.317529 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56523.9 LOAD: AVG 0.298413 MAX 0.3146 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56523.9 LDB: =============== DONE WITH MIGRATION ================ 56523.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47621500 103.276 53.7473 -398.118 53.7473 307.224 -351.559 -398.118 -351.559 -761.274 GPRESSURE: 47621500 70.6001 142.919 -453.909 76.2093 396.114 -438.551 -108.605 -421.945 -663.694 PRESSAVG: 47621500 -116.357 -10.3581 -57.5343 -10.3581 91.2791 -60.3921 -57.5343 -60.3921 4.94852 GPRESSAVG: 47621500 -117.068 -10.495 -57.11 -10.8405 90.8212 -61.5726 -58.0107 -59.4133 4.58357 TIMING: 47621500 CPU: 56524.8, 0.00850031/step Wall: 56524.8, 0.00850031/step, 5.6161 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47621500 1869.5291 10421.5360 6874.5453 75.5120 -67572.6409 -730.9098 0.0000 0.0000 21708.3087 -27354.1195 306.7711 -49062.4283 -27182.4057 309.2809 -116.9248 -65.6598 311448.0966 -6.7097 -7.2210 PRESSURE: 47622000 336.853 -68.0842 -203.011 -68.0842 511.938 -133.978 -203.011 -133.978 476.427 GPRESSURE: 47622000 534.495 -66.6345 -214.128 120.038 436.483 -205.995 -230.507 -230.886 401.67 PRESSAVG: 47622000 -20.5586 16.8974 24.4347 16.8974 33.8273 -75.0747 24.4347 -75.0747 -12.2273 GPRESSAVG: 47622000 -20.3583 19.1368 24.2475 16.2549 33.0922 -74.6379 24.6785 -76.388 -13.218 TIMING: 47622000 CPU: 56529, 0.00846372/step Wall: 56529, 0.00846372/step, 5.59076 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47622000 1926.4552 10445.4882 6849.2466 90.2433 -68006.1972 -366.7650 0.0000 0.0000 22004.1314 -27057.3976 310.9515 -49061.5290 -26889.4797 310.7730 441.7392 457.5494 311049.0211 0.3472 -0.1614 PRESSURE: 47622500 -67.2346 -58.9111 352.994 -58.9111 100.59 104.951 352.994 104.951 319.13 GPRESSURE: 47622500 48.8717 61.1389 368.441 -124.148 30.8323 112.518 325.458 -141.879 325.887 PRESSAVG: 47622500 6.24019 -73.1023 -17.3533 -73.1023 10.8067 -67.344 -17.3533 -67.344 -9.68157 GPRESSAVG: 47622500 4.74508 -74.702 -15.7852 -72.1244 10.8669 -67.0494 -17.9171 -67.701 -11.3079 TIMING: 47622500 CPU: 56533.2, 0.00841639/step Wall: 56533.2, 0.00841638/step, 5.55832 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47622500 1846.6774 10325.5256 6928.0571 88.8201 -67456.6696 -648.8119 0.0000 0.0000 21805.6373 -27110.7639 308.1465 -48916.4013 -26936.0913 311.7699 117.4951 135.1969 311637.7312 2.4551 1.4347 LDB: ============= START OF LOAD BALANCING ============== 56537.1 LDB: ============== END OF LOAD BALANCING =============== 56537.1 LDB: =============== DONE WITH MIGRATION ================ 56537.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56537.5 LDB: Largest compute 143 load 0.041777 is 13.9% of average load 0.299516 LDB: Average compute 0.010242 is 3.4% of average load 0.299516 LDB: TIME 56537.5 LOAD: AVG 0.299516 MAX 0.322413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56537.5 LOAD: AVG 0.299516 MAX 0.322413 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56537.5 LOAD: AVG 0.299516 MAX 0.315807 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56537.5 LDB: =============== DONE WITH MIGRATION ================ 56537.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47623000 60.4888 -240.972 167.624 -240.972 406.85 145.684 167.624 145.684 403.08 GPRESSURE: 47623000 121.075 -116.157 59.6715 -431.325 428.18 307.652 29.8859 61.8977 349.929 PRESSAVG: 47623000 -4.24131 -4.51992 -34.5725 -4.51992 11.6277 -19.7409 -34.5725 -19.7409 12.387 GPRESSAVG: 47623000 -4.86285 -3.39431 -38.2327 -5.73485 11.1985 -20.112 -33.6468 -18.0008 12.1822 TIMING: 47623000 CPU: 56537.4, 0.00846699/step Wall: 56537.4, 0.00846699/step, 5.59057 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47623000 1870.2848 10417.3407 6913.8220 93.6601 -67697.3255 -572.3106 0.0000 0.0000 22102.2695 -26872.2589 312.3383 -48974.5284 -26709.5409 311.2574 290.1396 299.7279 311291.2328 6.5911 6.1726 PRESSURE: 47623500 -395.395 -78.2079 101.436 -78.2079 93.6486 -96.4496 101.436 -96.4496 -29.2308 GPRESSURE: 47623500 -418.982 -181.964 188.624 -143.93 142.664 9.35133 38.0574 -313.387 28.3531 PRESSAVG: 47623500 -7.953 -0.999745 -21.9873 -0.999745 -28.3278 -47.7224 -21.9873 -47.7224 11.5987 GPRESSAVG: 47623500 -9.32055 -0.489194 -20.7175 -3.39514 -28.6391 -47.5351 -23.0192 -50.8938 13.0584 TIMING: 47623500 CPU: 56541.7, 0.00844134/step Wall: 56541.7, 0.00844134/step, 5.57246 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47623500 1882.3008 10534.8312 6824.3128 78.5584 -67699.4070 -641.4535 0.0000 0.0000 22175.8687 -26844.9887 313.3784 -49020.8574 -26664.9582 312.1902 -110.3256 -82.6549 312079.3734 -8.2274 -8.3004 PRESSURE: 47624000 -396.27 175.131 -409.248 175.131 -509.555 -342.394 -409.248 -342.394 -282.713 GPRESSURE: 47624000 -199.777 206.383 -425.628 412.851 -548.656 -307.555 -367.222 -364.052 -271.078 PRESSAVG: 47624000 45.2647 44.6173 -3.08192 44.6173 -29.3988 -9.52416 -3.08192 -9.52416 -2.32254 GPRESSAVG: 47624000 45.9555 43.9737 -3.86844 44.2762 -28.4914 -11.0314 -3.95103 -7.91418 -3.00291 TIMING: 47624000 CPU: 56545.9, 0.00844666/step Wall: 56545.9, 0.00844666/step, 5.5748 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47624000 1887.4396 10370.2793 6866.0194 83.6165 -67540.2484 -718.9851 0.0000 0.0000 21921.9427 -27129.9361 309.7900 -49051.8789 -26966.8434 311.6228 -396.1793 -339.8369 311979.5048 4.5144 4.8204 LDB: ============= START OF LOAD BALANCING ============== 56550.7 LDB: ============== END OF LOAD BALANCING =============== 56550.7 LDB: =============== DONE WITH MIGRATION ================ 56550.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56551 LDB: Largest compute 754 load 0.039553 is 13.2% of average load 0.299226 LDB: Average compute 0.010240 is 3.4% of average load 0.299226 LDB: TIME 56551 LOAD: AVG 0.299226 MAX 0.318451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56551 LOAD: AVG 0.299226 MAX 0.318451 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56551 LOAD: AVG 0.299226 MAX 0.313616 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56551 LDB: =============== DONE WITH MIGRATION ================ 56551 Info: useSync: 1 useProxySync: 0 PRESSURE: 47624500 -361.045 436.267 133.854 436.267 108.764 446.743 133.854 446.743 -494.804 GPRESSURE: 47624500 -276.812 210.958 289.908 260.013 69.7406 285.072 -130.981 347.421 -488.062 PRESSAVG: 47624500 14.4981 13.7576 -3.52813 13.7576 59.5234 71.7609 -3.52813 71.7609 -15.2564 GPRESSAVG: 47624500 15.8069 13.7827 -5.0746 13.2232 57.0656 72.4708 -3.20733 71.45 -14.1345 TIMING: 47624500 CPU: 56550.1, 0.00851224/step Wall: 56550.1, 0.00851224/step, 5.6169 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47624500 1878.7164 10509.3681 6843.0017 87.4844 -67468.4241 -833.4433 0.0000 0.0000 21911.9206 -27071.3762 309.6484 -48983.2968 -26901.3156 310.8953 -249.0283 -231.7112 311633.2685 19.5884 19.5793 WRITING COORDINATES TO DCD FILE AT STEP 47625000 WRITING COORDINATES TO RESTART FILE AT STEP 47625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47625000 -263.253 -25.5998 -22.7275 -25.5998 -293.613 107.222 -22.7275 107.222 -388.065 GPRESSURE: 47625000 -106.259 -22.5756 23.2295 -124.846 -197.683 56.9476 -65.682 100.671 -584.173 PRESSAVG: 47625000 -43.0411 12.0622 -39.9978 12.0622 44.0597 4.46414 -39.9978 4.46414 -2.00956 GPRESSAVG: 47625000 -41.7969 11.002 -38.7618 13.5084 46.8871 5.08421 -40.2264 5.00931 -3.48057 TIMING: 47625000 CPU: 56554.3, 0.0084192/step Wall: 56554.3, 0.0084192/step, 5.55434 hours remaining, 3852.328125 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: 47625000 1887.4992 10408.5101 6869.1491 92.8448 -67871.6393 -536.0146 0.0000 0.0000 21993.7538 -27155.8970 310.8048 -49149.6508 -26978.3861 310.4937 -314.9771 -296.0384 311554.8607 -0.3303 0.5366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47625000 PRESSURE: 47625500 -149.975 613.736 -266.618 613.736 2.86316 241.011 -266.618 241.011 575.141 GPRESSURE: 47625500 -18.334 522.411 -80.962 478.427 119.948 284.253 -140.235 126.84 436.7 PRESSAVG: 47625500 -5.64267 38.6167 41.6552 38.6167 -24.8777 -17.8012 41.6552 -17.8012 -1.89812 GPRESSAVG: 47625500 -6.72993 38.904 41.4146 38.7104 -24.9885 -17.3269 41.5101 -19.488 -0.32726 TIMING: 47625500 CPU: 56558.6, 0.00846816/step Wall: 56558.6, 0.00846816/step, 5.58546 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47625500 1883.3748 10284.2931 6905.8667 85.7270 -67833.7607 -595.3606 0.0000 0.0000 22069.0551 -27200.8047 311.8690 -49269.8598 -27024.4294 311.0503 142.6764 179.4379 313131.5530 -10.8062 -10.6819 LDB: ============= START OF LOAD BALANCING ============== 56564.2 LDB: ============== END OF LOAD BALANCING =============== 56564.2 LDB: =============== DONE WITH MIGRATION ================ 56564.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56564.5 LDB: Largest compute 952 load 0.040948 is 13.7% of average load 0.298690 LDB: Average compute 0.010177 is 3.4% of average load 0.298690 LDB: TIME 56564.5 LOAD: AVG 0.29869 MAX 0.31708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56564.5 LOAD: AVG 0.29869 MAX 0.31708 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56564.5 LOAD: AVG 0.29869 MAX 0.314844 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56564.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56564.5 PRESSURE: 47626000 314.217 -19.0628 -468.98 -19.0628 -209.288 -183.978 -468.98 -183.978 192.904 GPRESSURE: 47626000 336.712 -135.207 -413.605 -3.67445 -270.448 -259.98 -345.764 -265.294 235.264 PRESSAVG: 47626000 -22.4831 42.3416 -76.8625 42.3416 -50.1151 13.8938 -76.8625 13.8938 -9.80064 GPRESSAVG: 47626000 -22.3463 44.5641 -75.6719 42.6348 -51.5231 14.8418 -77.021 16.3047 -7.98253 TIMING: 47626000 CPU: 56562.8, 0.00846813/step Wall: 56562.8, 0.00846813/step, 5.58426 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47626000 1901.2988 10328.4432 6774.2972 86.0602 -67703.5335 -489.6115 0.0000 0.0000 21774.4425 -27328.6031 307.7056 -49103.0457 -27164.8447 308.9707 99.2776 100.5097 312255.6085 -27.4663 -27.2840 PRESSURE: 47626500 74.7433 97.5348 -230.825 97.5348 -321.732 -42.6185 -230.825 -42.6185 203.655 GPRESSURE: 47626500 77.9412 126.656 -295.143 -19.641 -222.97 -221.916 -150.622 -18.7625 152.76 PRESSAVG: 47626500 -34.7605 32.8772 -35.9662 32.8772 62.1288 18.8954 -35.9662 18.8954 30.2665 GPRESSAVG: 47626500 -35.6272 32.6582 -37.5755 32.6875 61.6752 17.1089 -33.7037 19.4693 29.5661 TIMING: 47626500 CPU: 56567, 0.00847541/step Wall: 56567, 0.00847541/step, 5.58788 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47626500 1825.5189 10429.5488 6874.8078 87.2770 -67541.8198 -750.9085 0.0000 0.0000 22009.6104 -27065.9653 311.0289 -49075.5757 -26893.4775 310.8588 -14.4445 2.5770 312920.6897 19.2116 18.5380 PRESSURE: 47627000 -201.017 18.5765 39.8617 18.5765 494.082 -157.948 39.8617 -157.948 -302.696 GPRESSURE: 47627000 -61.6016 -204.345 145.517 80.9623 502.151 21.6648 150.823 -221.44 -398.211 PRESSAVG: 47627000 42.3688 70.2637 -16.1166 70.2637 2.47574 45.5224 -16.1166 45.5224 20.9648 GPRESSAVG: 47627000 42.9199 70.7263 -14.0326 70.966 1.85006 45.3563 -16.4725 45.5148 21.1301 TIMING: 47627000 CPU: 56571.3, 0.00846304/step Wall: 56571.3, 0.00846304/step, 5.57856 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47627000 1833.3098 10468.9102 6940.1701 76.6411 -67658.2476 -684.4655 0.0000 0.0000 22167.2494 -26856.4324 313.2566 -49023.6818 -26677.0401 311.2724 -3.2101 14.1128 311674.7877 21.9364 21.9667 PRESSURE: 47627500 -285.643 191.45 303.409 191.45 101.41 -420.008 303.409 -420.008 250.44 GPRESSURE: 47627500 -223.308 202.613 116.328 22.5715 230.101 -391.762 313.262 -432.295 123.436 PRESSAVG: 47627500 25.5217 24.4629 -5.16219 24.4629 -33.6786 21.9895 -5.16219 21.9895 -0.414979 GPRESSAVG: 47627500 25.6514 25.696 -6.57224 21.7673 -33.9732 24.1823 -2.71919 19.9061 -1.33572 TIMING: 47627500 CPU: 56575.5, 0.00850238/step Wall: 56575.5, 0.00850238/step, 5.6033 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47627500 1811.9798 10432.6455 6890.6090 93.3172 -67527.5385 -644.0505 0.0000 0.0000 22353.4071 -26589.6304 315.8873 -48943.0374 -26417.0894 313.0442 22.0692 43.4097 313436.0280 -2.8573 -3.2192 LDB: ============= START OF LOAD BALANCING ============== 56577.8 LDB: ============== END OF LOAD BALANCING =============== 56577.8 LDB: =============== DONE WITH MIGRATION ================ 56577.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56578.1 LDB: Largest compute 754 load 0.043598 is 14.6% of average load 0.298053 LDB: Average compute 0.010155 is 3.4% of average load 0.298053 LDB: TIME 56578.1 LOAD: AVG 0.298053 MAX 0.316891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56578.1 LOAD: AVG 0.298053 MAX 0.316891 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56578.1 LOAD: AVG 0.298053 MAX 0.314037 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56578.1 LDB: =============== DONE WITH MIGRATION ================ 56578.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47628000 -691.472 289.749 183.79 289.749 -303.91 -175.079 183.79 -175.079 141.623 GPRESSURE: 47628000 -504.633 203.693 68.7888 286.435 -204.371 -84.7859 251.231 6.32769 -55.4138 PRESSAVG: 47628000 29.3517 67.2189 87.6815 67.2189 -47.5046 -4.38414 87.6815 -4.38414 1.29174 GPRESSAVG: 47628000 28.226 67.4263 88.8476 69.46 -48.6336 -5.03558 87.9757 -5.40762 0.445499 TIMING: 47628000 CPU: 56579.8, 0.00845861/step Wall: 56579.8, 0.00845861/step, 5.57329 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47628000 1884.3273 10359.4719 6913.2055 79.9229 -67549.7359 -644.6867 0.0000 0.0000 21970.9411 -26986.5539 310.4825 -48957.4950 -26817.0745 311.5308 -284.5863 -254.8059 312361.3771 -5.6204 -6.6540 PRESSURE: 47628500 215.983 301.224 97.3511 301.224 164.881 -166.666 97.3511 -166.666 219.456 GPRESSURE: 47628500 180.361 289.981 201.597 249.435 361.674 -226.276 153.978 -90.7768 164.998 PRESSAVG: 47628500 -41.417 67.9193 -16.2995 67.9193 -46.3796 -38.8813 -16.2995 -38.8813 8.95317 GPRESSAVG: 47628500 -41.8105 69.679 -16.7327 69.6873 -44.3738 -37.4726 -15.5998 -38.0299 8.68937 TIMING: 47628500 CPU: 56584, 0.0084759/step Wall: 56584, 0.00847591/step, 5.5835 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47628500 1871.0667 10338.4738 6862.9805 86.2241 -67584.8508 -610.6563 0.0000 0.0000 21949.2743 -27087.4877 310.1763 -49036.7620 -26913.0260 310.3201 200.1063 235.6774 311793.1544 -26.2812 -25.8317 PRESSURE: 47629000 -149.746 -35.7611 -391.752 -35.7611 418.192 -228.265 -391.752 -228.265 403.773 GPRESSURE: 47629000 -100.834 27.4658 -362.493 -100.508 464.97 -306.204 -322.997 -72.4246 380.488 PRESSAVG: 47629000 57.8297 50.5764 -0.296986 50.5764 -56.3518 13.1625 -0.296986 13.1625 4.84595 GPRESSAVG: 47629000 60.573 49.3329 -1.09364 49.5054 -58.522 11.6828 -0.517299 13.8576 3.85781 TIMING: 47629000 CPU: 56588.2, 0.00845779/step Wall: 56588.2, 0.00845779/step, 5.57039 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47629000 1936.1933 10341.8871 6866.4705 85.6055 -68013.4752 -457.4480 0.0000 0.0000 21918.7696 -27321.9972 309.7452 -49240.7668 -27150.0616 310.7339 224.0731 248.2080 311948.6771 2.1080 1.9696 LDB: ============= START OF LOAD BALANCING ============== 56591.3 LDB: ============== END OF LOAD BALANCING =============== 56591.3 LDB: =============== DONE WITH MIGRATION ================ 56591.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56591.7 LDB: Largest compute 952 load 0.040258 is 13.5% of average load 0.299310 LDB: Average compute 0.010208 is 3.4% of average load 0.299310 LDB: TIME 56591.7 LOAD: AVG 0.29931 MAX 0.317885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56591.7 LOAD: AVG 0.29931 MAX 0.317885 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56591.7 LOAD: AVG 0.29931 MAX 0.315596 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56591.7 LDB: =============== DONE WITH MIGRATION ================ 56591.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47629500 335.262 104.258 299.034 104.258 24.5663 -185.573 299.034 -185.573 -292.377 GPRESSURE: 47629500 457.111 -137.71 273.495 16.0778 -42.0407 -137.518 296.87 -185.227 -281.306 PRESSAVG: 47629500 8.69502 28.7525 -70.6036 28.7525 22.8051 22.3777 -70.6036 22.3777 22.177 GPRESSAVG: 47629500 7.33155 29.2566 -70.7905 27.6368 21.9683 24.6665 -71.92 21.8735 23.4473 TIMING: 47629500 CPU: 56592.5, 0.00855263/step Wall: 56592.5, 0.00855263/step, 5.63167 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47629500 1843.3121 10330.3476 6856.4812 91.0936 -68390.8224 -212.4582 0.0000 0.0000 21942.1249 -27539.9213 310.0752 -49482.0462 -27368.1246 309.2293 22.4839 44.5881 311018.8709 17.8924 17.5824 WRITING COORDINATES TO DCD FILE AT STEP 47630000 WRITING COORDINATES TO RESTART FILE AT STEP 47630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47630000 -422.216 -69.5204 -61.6509 -69.5204 -955.645 -522.045 -61.6509 -522.045 -750.12 GPRESSURE: 47630000 -436.099 -61.8035 -30.0903 2.04292 -954.124 -587.421 -60.1029 -657.926 -760.288 PRESSAVG: 47630000 -10.1062 74.6284 -29.3837 74.6284 -37.6973 42.2149 -29.3837 42.2149 22.916 GPRESSAVG: 47630000 -9.55779 72.6606 -30.462 76.4166 -37.9501 41.7279 -27.2762 41.8698 23.6955 TIMING: 47630000 CPU: 56596.8, 0.00850076/step Wall: 56596.8, 0.00850076/step, 5.59634 hours remaining, 3852.328125 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: 47630000 1905.6570 10276.8493 6858.7028 75.4778 -67778.1483 -674.8365 0.0000 0.0000 21926.7004 -27409.5975 309.8573 -49336.2979 -27234.2230 309.0923 -709.3269 -716.8371 312060.6191 -8.2958 -7.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47630000 PRESSURE: 47630500 267.717 98.1618 -388.57 98.1618 -215.095 -49.8651 -388.57 -49.8651 -1142.28 GPRESSURE: 47630500 131.816 260.764 -505.641 88.5599 -122.202 -94.8088 -340.384 -212.422 -1077.82 PRESSAVG: 47630500 -28.0051 93.2561 -112.645 93.2561 31.2057 -26.7589 -112.645 -26.7589 -30.8839 GPRESSAVG: 47630500 -28.3675 93.9686 -112.485 92.7225 32.9639 -26.5381 -112.712 -27.7381 -28.6425 TIMING: 47630500 CPU: 56601, 0.00849627/step Wall: 56601, 0.00849627/step, 5.5922 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47630500 1911.2767 10310.2607 6908.8645 82.8091 -67677.6272 -614.1497 0.0000 0.0000 21694.7770 -27383.7889 306.5798 -49078.5659 -27212.9146 310.1102 -363.2179 -356.0690 312686.3592 -9.2278 -8.0154 LDB: ============= START OF LOAD BALANCING ============== 56604.9 LDB: ============== END OF LOAD BALANCING =============== 56604.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56604.9 LDB: ============= START OF LOAD BALANCING ============== 56605.3 LDB: Largest compute 952 load 0.038821 is 12.9% of average load 0.300065 LDB: Average compute 0.010212 is 3.4% of average load 0.300065 LDB: TIME 56605.3 LOAD: AVG 0.300065 MAX 0.325228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56605.3 LOAD: AVG 0.300065 MAX 0.325228 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56605.3 LOAD: AVG 0.300065 MAX 0.31621 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56605.3 LDB: =============== DONE WITH MIGRATION ================ 56605.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47631000 211.357 136.799 -221.825 136.799 -136.542 -348.142 -221.825 -348.142 210.47 GPRESSURE: 47631000 318.181 403.799 -223.413 208.722 -183.583 -457.1 -76.6651 -404.012 203.633 PRESSAVG: 47631000 -71.4813 29.4118 -49.8581 29.4118 40.2466 33.8187 -49.8581 33.8187 22.8181 GPRESSAVG: 47631000 -73.9205 30.5169 -49.4919 29.2372 39.7982 33.9458 -45.9841 34.5127 23.4332 TIMING: 47631000 CPU: 56605.3, 0.00851708/step Wall: 56605.3, 0.00851708/step, 5.60471 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47631000 1816.2842 10369.9726 6892.3652 92.5896 -67961.0161 -577.1973 0.0000 0.0000 22078.9008 -27288.1010 312.0081 -49367.0018 -27112.0002 310.8773 95.0950 112.7437 309872.4989 -2.8055 -3.5630 PRESSURE: 47631500 -245.688 -177.376 237.475 -177.376 -581.344 221.466 237.475 221.466 -720.921 GPRESSURE: 47631500 -313.419 -108.55 167.702 -41.5423 -447.151 302.841 240.057 292.615 -821.578 PRESSAVG: 47631500 -18.2232 33.1664 -44.0197 33.1664 44.2815 6.87233 -44.0197 6.87233 -18.3998 GPRESSAVG: 47631500 -18.9283 30.1557 -42.3075 34.7096 43.8128 7.91675 -41.3509 5.63633 -18.6256 TIMING: 47631500 CPU: 56609.5, 0.00851686/step Wall: 56609.5, 0.00851686/step, 5.60339 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47631500 1898.0243 10300.1436 6842.7514 84.7376 -67754.2657 -822.6319 0.0000 0.0000 21854.9073 -27596.3334 308.8427 -49451.2407 -27425.3519 309.1039 -515.9843 -527.3830 312083.9557 2.5528 2.0863 PRESSURE: 47632000 -2.99294 133.008 271.888 133.008 93.9907 -170.731 271.888 -170.731 -381.917 GPRESSURE: 47632000 -193.411 170.371 102.116 180.374 128.902 -213.728 368.034 -267.647 -192.676 PRESSAVG: 47632000 -4.71275 2.61992 9.9957 2.61992 27.487 -23.7647 9.9957 -23.7647 0.364679 GPRESSAVG: 47632000 -6.2248 5.13538 10.7874 1.79455 28.0224 -24.4485 7.43782 -24.1694 0.241677 TIMING: 47632000 CPU: 56613.7, 0.00845507/step Wall: 56613.7, 0.00845507/step, 5.56155 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47632000 1858.7454 10234.7659 6846.5105 76.2741 -68017.8960 -462.0476 0.0000 0.0000 21806.8642 -27656.7835 308.1638 -49463.6476 -27487.1199 307.6044 -96.9731 -85.7282 311964.2016 7.7130 7.3464 LDB: ============= START OF LOAD BALANCING ============== 56618.5 LDB: ============== END OF LOAD BALANCING =============== 56618.5 LDB: =============== DONE WITH MIGRATION ================ 56618.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56618.9 LDB: Largest compute 754 load 0.038570 is 12.9% of average load 0.298083 LDB: Average compute 0.010190 is 3.4% of average load 0.298083 LDB: TIME 56618.9 LOAD: AVG 0.298083 MAX 0.32587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56618.9 LOAD: AVG 0.298083 MAX 0.32587 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56618.9 LOAD: AVG 0.298083 MAX 0.314034 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56618.9 LDB: =============== DONE WITH MIGRATION ================ 56618.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47632500 138.277 145.885 -214.823 145.885 -7.52082 -1.08855 -214.823 -1.08855 430.383 GPRESSURE: 47632500 66.0685 125.606 -64.7199 147.996 127.023 4.28997 -140.612 172.278 430.76 PRESSAVG: 47632500 20.8189 18.054 25.6848 18.054 11.56 31.703 25.6848 31.703 2.41342 GPRESSAVG: 47632500 21.9577 17.1626 24.7982 17.8399 11.1001 33.3105 25.9893 32.3551 2.8271 TIMING: 47632500 CPU: 56618, 0.00849056/step Wall: 56618, 0.00849056/step, 5.58372 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47632500 1896.2842 10290.0346 6886.6660 73.7811 -67945.0272 -388.3568 0.0000 0.0000 21679.5480 -27507.0701 306.3646 -49186.6181 -27334.4809 308.0477 187.0464 207.9507 311683.1492 11.5974 11.9616 PRESSURE: 47633000 258.07 149.359 290.579 149.359 238.728 -26.4513 290.579 -26.4513 141.652 GPRESSURE: 47633000 225.146 120.087 247.625 -3.43511 191.322 226.069 140.721 -321.142 191.463 PRESSAVG: 47633000 15.5996 48.4557 15.6836 48.4557 0.444245 -16.0151 15.6836 -16.0151 -4.87046 GPRESSAVG: 47633000 18.2437 50.0904 16.5932 47.4663 -1.63966 -17.147 14.7741 -16.0427 -4.60688 TIMING: 47633000 CPU: 56622.2, 0.00850135/step Wall: 56622.2, 0.00850135/step, 5.58964 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47633000 1874.3524 10428.8077 6831.1116 71.7088 -68049.9270 -526.1896 0.0000 0.0000 21958.9638 -27411.1724 310.3132 -49370.1362 -27240.5289 310.9828 212.8167 202.6437 310359.4154 3.7245 3.9991 PRESSURE: 47633500 600.186 406.285 -137.625 406.285 60.2358 -26.384 -137.625 -26.384 -18.2902 GPRESSURE: 47633500 590.086 342.545 -134.334 232.117 177.487 96.8204 -188.028 91.9968 -109.069 PRESSAVG: 47633500 20.3143 86.9039 -49.5068 86.9039 -29.3699 39.5121 -49.5068 39.5121 -19.248 GPRESSAVG: 47633500 20.5078 87.1832 -49.7971 87.3966 -27.9486 40.3337 -49.2252 38.8925 -18.3004 TIMING: 47633500 CPU: 56626.5, 0.00848086/step Wall: 56626.5, 0.00848086/step, 5.57499 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47633500 1890.8964 10370.8886 6850.6891 83.4971 -68099.0442 -460.3476 0.0000 0.0000 21972.5728 -27390.8478 310.5055 -49363.4206 -27214.4142 310.3322 214.0440 219.5011 308715.7239 -9.4346 -8.5804 LDB: ============= START OF LOAD BALANCING ============== 56632.1 LDB: ============== END OF LOAD BALANCING =============== 56632.1 LDB: =============== DONE WITH MIGRATION ================ 56632.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56632.5 LDB: Largest compute 754 load 0.041949 is 14.0% of average load 0.298685 LDB: Average compute 0.010257 is 3.4% of average load 0.298685 LDB: TIME 56632.5 LOAD: AVG 0.298685 MAX 0.334619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56632.5 LOAD: AVG 0.298685 MAX 0.334619 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56632.5 LOAD: AVG 0.298685 MAX 0.315039 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56632.5 LDB: =============== DONE WITH MIGRATION ================ 56632.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47634000 -425.806 -211.658 238.375 -211.658 -428.859 -386.89 238.375 -386.89 -569.887 GPRESSURE: 47634000 -331.087 44.602 171.421 -260.067 -446.532 -130.033 -22.8217 -287.603 -559.717 PRESSAVG: 47634000 11.6867 58.3925 -19.3564 58.3925 -15.0968 -7.10713 -19.3564 -7.10713 23.2494 GPRESSAVG: 47634000 13.3988 60.2204 -19.4068 59.5939 -16.0052 -8.32844 -21.6073 -4.97883 20.5686 TIMING: 47634000 CPU: 56630.8, 0.00854583/step Wall: 56630.8, 0.00854583/step, 5.61651 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47634000 1912.3213 10404.9131 6913.2149 77.4636 -67646.3988 -823.5062 0.0000 0.0000 21735.6547 -27426.3373 307.1575 -49161.9920 -27251.8180 309.6621 -474.8504 -445.7789 309825.5566 6.6131 5.9874 PRESSURE: 47634500 -60.6487 -368.745 -211.071 -368.745 388.618 201.983 -211.071 201.983 -226.567 GPRESSURE: 47634500 65.7232 -218.867 -237.165 -338.174 319.185 206.6 -104.794 145.978 -165.218 PRESSAVG: 47634500 -17.7023 27.9736 14.1198 27.9736 59.9094 -18.7557 14.1198 -18.7557 17.1843 GPRESSAVG: 47634500 -16.9668 29.0089 13.0047 26.9709 61.3479 -18.3688 12.7409 -17.5715 18.7276 TIMING: 47634500 CPU: 56635, 0.00846703/step Wall: 56635, 0.00846703/step, 5.56354 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47634500 1837.3287 10335.0591 6831.7522 89.9979 -67942.0821 -425.2163 0.0000 0.0000 21834.0193 -27439.1412 308.5476 -49273.1605 -27270.6784 309.4364 33.8007 73.2300 311126.8721 19.7971 21.0362 WRITING COORDINATES TO DCD FILE AT STEP 47635000 WRITING COORDINATES TO RESTART FILE AT STEP 47635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47635000 537.398 102.859 -138.889 102.859 353.607 -97.2895 -138.889 -97.2895 102.392 GPRESSURE: 47635000 429.002 -136.016 -188.236 48.9138 377.351 -42.927 -235.871 -167.883 133.313 PRESSAVG: 47635000 -6.59204 -14.0827 -102.274 -14.0827 63.8476 0.609587 -102.274 0.609587 0.174774 GPRESSAVG: 47635000 -5.61738 -14.2455 -102.663 -16.2234 62.7098 -1.46299 -104.026 -1.30168 -0.0877119 TIMING: 47635000 CPU: 56639.2, 0.00848867/step Wall: 56639.2, 0.00848867/step, 5.57658 hours remaining, 3852.328125 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: 47635000 1864.2848 10086.7533 6805.2289 88.2482 -67787.8878 -487.8071 0.0000 0.0000 22034.0468 -27397.1329 311.3742 -49431.1797 -27221.9261 309.8341 331.1323 313.2219 310727.2151 19.1434 19.0016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47635000 PRESSURE: 47635500 -311.234 -43.2354 -312.174 -43.2354 382.654 188.399 -312.174 188.399 -264.074 GPRESSURE: 47635500 -359.643 -4.27158 -256.351 -35.239 493.2 144.519 -263.015 172.076 -259.42 PRESSAVG: 47635500 -30.7377 46.3971 -76.8812 46.3971 75.8377 -18.6807 -76.8812 -18.6807 -17.3561 GPRESSAVG: 47635500 -30.6104 45.3004 -75.1919 47.1345 75.728 -17.9673 -74.5419 -19.547 -16.7917 TIMING: 47635500 CPU: 56643.5, 0.00847902/step Wall: 56643.5, 0.00847902/step, 5.56907 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47635500 1872.5371 10336.1221 6882.7190 83.8258 -67645.3450 -604.8108 0.0000 0.0000 22114.6283 -26960.3234 312.5130 -49074.9517 -26787.8933 311.2445 -64.2180 -41.9542 310381.3575 9.2480 9.4420 LDB: ============= START OF LOAD BALANCING ============== 56645.7 LDB: ============== END OF LOAD BALANCING =============== 56645.7 LDB: =============== DONE WITH MIGRATION ================ 56645.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56646 LDB: Largest compute 3247 load 0.039026 is 13.1% of average load 0.298639 LDB: Average compute 0.010238 is 3.4% of average load 0.298639 LDB: TIME 56646 LOAD: AVG 0.298639 MAX 0.319147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56646.1 LOAD: AVG 0.298639 MAX 0.319147 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56646.1 LOAD: AVG 0.298639 MAX 0.314592 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56646.1 LDB: =============== DONE WITH MIGRATION ================ 56646.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47636000 -784.276 31.3616 -126.804 31.3616 -273.366 -233.314 -126.804 -233.314 -250.381 GPRESSURE: 47636000 -796.566 -120.776 -185.145 -75.0937 -247.151 -162.009 -177.712 -202.647 -224.729 PRESSAVG: 47636000 -8.60626 51.0058 -56.0065 51.0058 -26.4099 -18.2502 -56.0065 -18.2502 31.7276 GPRESSAVG: 47636000 -7.63279 50.641 -56.05 51.312 -25.7133 -21.2395 -52.7426 -14.0782 31.7489 TIMING: 47636000 CPU: 56647.7, 0.00844207/step Wall: 56647.7, 0.00844207/step, 5.54363 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47636000 1898.4201 10402.3013 6886.1154 88.8721 -67367.3490 -871.6125 0.0000 0.0000 21988.2362 -26975.0165 310.7269 -48963.2526 -26796.9424 311.9311 -436.0078 -422.8151 311978.2217 -1.0962 -0.5324 PRESSURE: 47636500 -154.216 0.255277 153.851 0.255277 -283.656 125.569 153.851 125.569 -240.116 GPRESSURE: 47636500 -110.988 -148.619 34.3444 75.7392 -325.972 38.6474 46.0204 87.4401 -76.582 PRESSAVG: 47636500 -68.04 -2.61689 15.4436 -2.61689 47.1221 -37.5298 15.4436 -37.5298 -18.4744 GPRESSAVG: 47636500 -68.3596 -0.704294 14.7081 -1.387 47.1332 -37.5653 14.8875 -39.3653 -16.7599 TIMING: 47636500 CPU: 56651.9, 0.00839817/step Wall: 56651.9, 0.00839817/step, 5.51363 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47636500 1887.5872 10360.8215 6842.6965 84.7536 -67407.3233 -782.8685 0.0000 0.0000 22162.3380 -26851.9950 313.1872 -49014.3330 -26683.9573 312.4414 -225.9961 -171.1806 310870.1894 -13.1308 -12.6621 PRESSURE: 47637000 298.25 429.573 307.792 429.573 -139.921 -19.1085 307.792 -19.1085 501.762 GPRESSURE: 47637000 401.712 451.469 372.16 298.377 -228.526 -319.333 378.963 6.60657 476.562 PRESSAVG: 47637000 1.87947 5.90694 20.8165 5.90694 14.9966 -55.4112 20.8165 -55.4112 -22.0859 GPRESSAVG: 47637000 2.81144 4.24719 22.0137 5.09232 15.5451 -55.4797 21.2597 -53.9785 -22.7656 TIMING: 47637000 CPU: 56656.1, 0.00842094/step Wall: 56656.1, 0.00842094/step, 5.52741 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47637000 1830.6071 10381.1139 6780.6780 91.9550 -67738.9694 -538.5635 0.0000 0.0000 22035.1666 -27158.0123 311.3901 -49193.1789 -26983.2818 310.8231 220.0302 216.5826 311967.6089 -1.7366 -1.4697 LDB: ============= START OF LOAD BALANCING ============== 56659.2 LDB: ============== END OF LOAD BALANCING =============== 56659.2 LDB: =============== DONE WITH MIGRATION ================ 56659.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56659.5 LDB: Largest compute 754 load 0.040953 is 13.8% of average load 0.296395 LDB: Average compute 0.010207 is 3.4% of average load 0.296395 LDB: TIME 56659.5 LOAD: AVG 0.296395 MAX 0.324829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56659.5 LOAD: AVG 0.296395 MAX 0.324829 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56659.5 LOAD: AVG 0.296395 MAX 0.312623 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56659.5 LDB: =============== DONE WITH MIGRATION ================ 56659.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47637500 265.652 513.426 221.891 513.426 287.291 29.2934 221.891 29.2934 -135.233 GPRESSURE: 47637500 263.917 584.133 205.075 322.067 379.925 -0.0609299 -210.811 54.3503 -177.537 PRESSAVG: 47637500 8.61997 144.648 65.9943 144.648 -68.0079 -43.9483 65.9943 -43.9483 26.8604 GPRESSAVG: 47637500 7.09955 146.086 65.4114 144.362 -65.2434 -44.692 62.0825 -44.9954 27.0587 TIMING: 47637500 CPU: 56660.3, 0.00840656/step Wall: 56660.3, 0.00840656/step, 5.5168 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47637500 1920.0968 10384.1425 6790.1184 78.8660 -67565.4908 -790.9010 0.0000 0.0000 22028.9687 -27154.1994 311.3025 -49183.1681 -26973.3406 310.9616 139.2364 155.4354 310817.0807 -10.8425 -10.3617 PRESSURE: 47638000 406.326 -11.8247 139.179 -11.8247 344.023 -120.091 139.179 -120.091 26.6058 GPRESSURE: 47638000 261.703 -85.4675 217.945 111.176 396.734 -46.6635 -87.8806 -2.2598 157.228 PRESSAVG: 47638000 22.4672 81.5783 73.6957 81.5783 -8.00373 12.2788 73.6957 12.2788 2.96215 GPRESSAVG: 47638000 20.8482 82.4321 73.4703 82.7198 -9.64552 10.3152 74.1915 10.1135 3.67157 TIMING: 47638000 CPU: 56664.5, 0.00841055/step Wall: 56664.5, 0.00841055/step, 5.51826 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47638000 1876.2296 10321.6442 6883.2170 82.8683 -67884.5623 -429.4836 0.0000 0.0000 21945.2411 -27204.8456 310.1193 -49150.0868 -27029.7417 310.2115 258.9851 271.8884 311439.9661 5.8086 4.9581 PRESSURE: 47638500 -127.504 -172.505 115.502 -172.505 624.162 436.072 115.502 436.072 -337.701 GPRESSURE: 47638500 11.514 -159.834 265.657 -196.732 494.059 528.432 -119.488 128.185 -250.599 PRESSAVG: 47638500 28.8741 51.3541 15.9881 51.3541 -48.3144 23.7434 15.9881 23.7434 10.6557 GPRESSAVG: 47638500 29.5919 50.8834 16.9123 48.7596 -49.3188 23.7186 16.661 24.2295 10.5178 TIMING: 47638500 CPU: 56668.7, 0.00843629/step Wall: 56668.7, 0.00843629/step, 5.53397 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47638500 1888.4468 10297.3317 6830.0204 83.6944 -68013.4059 -438.3094 0.0000 0.0000 22166.2219 -27186.0001 313.2421 -49352.2220 -27009.2944 311.6369 52.9857 84.9914 310639.8930 -2.9282 -3.0697 LDB: ============= START OF LOAD BALANCING ============== 56672.7 LDB: ============== END OF LOAD BALANCING =============== 56672.7 LDB: =============== DONE WITH MIGRATION ================ 56672.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56673 LDB: Largest compute 134 load 0.039256 is 13.2% of average load 0.296724 LDB: Average compute 0.010212 is 3.4% of average load 0.296724 LDB: TIME 56673 LOAD: AVG 0.296724 MAX 0.327845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56673 LOAD: AVG 0.296724 MAX 0.327845 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56673 LOAD: AVG 0.296724 MAX 0.312637 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56673 LDB: =============== DONE WITH MIGRATION ================ 56673 Info: useSync: 1 useProxySync: 0 PRESSURE: 47639000 -114.931 361.918 577.093 361.918 815.352 34.473 577.093 34.473 -29.2937 GPRESSURE: 47639000 62.7046 330.067 448.647 382.336 646.71 85.7719 399.525 217.003 -2.0908 PRESSAVG: 47639000 23.8468 48.8281 72.0191 48.8281 -5.37353 -32.003 72.0191 -32.003 30.8073 GPRESSAVG: 47639000 24.0564 48.6021 71.9548 49.7239 -3.0813 -33.9781 73.0962 -31.7751 29.2425 TIMING: 47639000 CPU: 56673, 0.00844961/step Wall: 56673, 0.00844961/step, 5.54154 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47639000 1881.8695 10377.6097 6891.7983 84.3509 -67786.4604 -576.7107 0.0000 0.0000 22083.1397 -27044.4029 312.0680 -49127.5426 -26868.3754 311.3861 223.7091 235.7747 311963.6833 16.4269 16.7392 PRESSURE: 47639500 150.795 -39.7752 66.0345 -39.7752 381.347 242.861 66.0345 242.861 -36.9743 GPRESSURE: 47639500 251.417 -129.095 64.3967 -87.5383 324.653 7.03565 128.73 158.45 -22.7077 PRESSAVG: 47639500 64 12.2535 -6.21449 12.2535 -22.4275 -80.2338 -6.21449 -80.2338 20.3609 GPRESSAVG: 47639500 64.2429 13.6024 -5.31014 11.0732 -22.5678 -79.4848 -5.98199 -80.5771 18.6613 TIMING: 47639500 CPU: 56677.2, 0.00840449/step Wall: 56677.2, 0.00840449/step, 5.51078 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47639500 1846.2355 10357.8224 6833.1247 78.9798 -67701.5242 -619.2851 0.0000 0.0000 22003.5252 -27201.1217 310.9429 -49204.6469 -27020.3767 311.3631 165.0559 184.4541 310546.9840 20.6445 20.1122 WRITING COORDINATES TO DCD FILE AT STEP 47640000 WRITING COORDINATES TO RESTART FILE AT STEP 47640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47640000 125.917 -156.915 -120.372 -156.915 -233.413 548.569 -120.372 548.569 -129.026 GPRESSURE: 47640000 222.053 -371.686 -139.541 -273.187 -219.27 592.197 -206.903 362.732 -157.837 PRESSAVG: 47640000 84.1383 -13.999 -64.8973 -13.999 -67.5719 -5.86101 -64.8973 -5.86101 -14.7429 GPRESSAVG: 47640000 84.3901 -13.4365 -64.4815 -16.6552 -66.8297 -5.19552 -64.3373 -4.36546 -14.7099 TIMING: 47640000 CPU: 56681.4, 0.00849921/step Wall: 56681.4, 0.00849921/step, 5.57171 hours remaining, 3852.328125 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: 47640000 1891.4530 10395.8733 6855.4343 86.8837 -67664.8432 -690.4113 0.0000 0.0000 21793.9504 -27331.6598 307.9813 -49125.6103 -27160.0599 310.2872 -78.8407 -51.6850 311916.7963 0.6079 0.9502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47640000 LDB: ============= START OF LOAD BALANCING ============== 56686.2 LDB: ============== END OF LOAD BALANCING =============== 56686.2 LDB: =============== DONE WITH MIGRATION ================ 56686.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56686.5 LDB: Largest compute 134 load 0.041161 is 13.9% of average load 0.296261 LDB: Average compute 0.010170 is 3.4% of average load 0.296261 LDB: TIME 56686.5 LOAD: AVG 0.296261 MAX 0.322877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56686.5 LOAD: AVG 0.296261 MAX 0.322877 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56686.5 LOAD: AVG 0.296261 MAX 0.312228 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56686.5 LDB: =============== DONE WITH MIGRATION ================ 56686.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47640500 -189.999 -64.7814 72.5935 -64.7814 465.23 -187.637 72.5935 -187.637 340.56 GPRESSURE: 47640500 64.2786 -244.842 -67.3644 21.0395 315.909 -133.191 0.953935 -182.875 246.576 PRESSAVG: 47640500 40.4192 0.909821 -36.9856 0.909821 -93.0852 -24.4707 -36.9856 -24.4707 -13.5669 GPRESSAVG: 47640500 40.1661 0.61085 -38.7648 2.31659 -92.2054 -24.0132 -37.5026 -24.4363 -11.4497 TIMING: 47640500 CPU: 56685.7, 0.00849806/step Wall: 56685.7, 0.00849806/step, 5.56977 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47640500 1824.5944 10268.3099 6810.4609 82.9567 -67744.0952 -566.8756 0.0000 0.0000 21961.0144 -27363.6344 310.3422 -49324.6488 -27183.3525 308.1547 205.2639 208.9211 311604.2357 -22.0776 -21.1630 PRESSURE: 47641000 -335.614 -54.9513 33.167 -54.9513 488.081 7.74155 33.167 7.74155 560.024 GPRESSURE: 47641000 -439.932 -117.415 91.3364 -111.749 574.116 -175.581 59.4905 36.7669 592.252 PRESSAVG: 47641000 21.024 -32.9971 -50.6937 -32.9971 -40.1802 -49.3178 -50.6937 -49.3178 -2.09202 GPRESSAVG: 47641000 20.9821 -31.321 -49.2681 -35.0927 -41.6639 -48.8715 -47.8256 -47.7002 -2.95737 TIMING: 47641000 CPU: 56689.9, 0.00839323/step Wall: 56689.9, 0.00839323/step, 5.4999 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47641000 1776.0402 10228.8576 6814.4301 89.7885 -67572.5678 -750.8613 0.0000 0.0000 22048.0176 -27366.2952 311.5717 -49414.3128 -27181.9778 309.7465 237.4972 242.1452 310771.4773 -7.0827 -7.8797 PRESSURE: 47641500 -440.357 104.688 22.7114 104.688 368.995 123.046 22.7114 123.046 -416.935 GPRESSURE: 47641500 -281.22 7.01434 -33.9822 22.5505 322.942 213.383 117.077 -17.2163 -477.246 PRESSAVG: 47641500 35.2285 -9.63793 -29.8959 -9.63793 -30.5339 -38.6083 -29.8959 -38.6083 -1.76767 GPRESSAVG: 47641500 36.7652 -9.99018 -29.0607 -8.45908 -30.7339 -39.0578 -30.9208 -38.8653 -0.596296 TIMING: 47641500 CPU: 56694, 0.00839078/step Wall: 56694, 0.00839077/step, 5.49712 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47641500 1848.0914 10233.0351 6806.6630 96.4703 -67472.8583 -732.5350 0.0000 0.0000 21891.4176 -27329.7159 309.3587 -49221.1334 -27157.0935 309.7892 -162.7656 -145.1749 311369.0970 0.9756 1.8117 LDB: ============= START OF LOAD BALANCING ============== 56699.7 LDB: ============== END OF LOAD BALANCING =============== 56699.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56699.7 LDB: ============= START OF LOAD BALANCING ============== 56700 LDB: Largest compute 754 load 0.041471 is 14.0% of average load 0.297166 LDB: Average compute 0.010235 is 3.4% of average load 0.297166 LDB: TIME 56700 LOAD: AVG 0.297166 MAX 0.330224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56700 LOAD: AVG 0.297166 MAX 0.330224 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56700 LOAD: AVG 0.297166 MAX 0.313346 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56700 LDB: =============== DONE WITH MIGRATION ================ 56700 Info: useSync: 1 useProxySync: 0 PRESSURE: 47642000 -824.168 171.82 -225.774 171.82 -36.0065 336.072 -225.774 336.072 162.924 GPRESSURE: 47642000 -688.964 103.396 -290.092 36.209 -95.2929 378.963 131.436 298.079 150.522 PRESSAVG: 47642000 29.1441 42.6627 -10.5957 42.6627 39.1616 66.4142 -10.5957 66.4142 17.0191 GPRESSAVG: 47642000 30.4444 44.3017 -10.9058 41.9172 38.0349 67.3953 -9.21753 64.3527 16.5737 TIMING: 47642000 CPU: 56698.3, 0.00845937/step Wall: 56698.3, 0.00845937/step, 5.54089 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47642000 1896.2510 10254.4609 6877.3086 75.4536 -67768.1005 -642.8882 0.0000 0.0000 21823.4609 -27484.0537 308.3983 -49307.5146 -27320.3466 309.1664 -232.4168 -211.2450 309646.7070 28.4416 28.3510 PRESSURE: 47642500 210.514 208.734 44.4731 208.734 21.4521 -229.876 44.4731 -229.876 -122.987 GPRESSURE: 47642500 226.68 225.225 42.1542 252.368 38.9316 -218.294 -87.0241 -71.2432 -110.055 PRESSAVG: 47642500 -17.7836 63.6389 8.59961 63.6389 16.5824 -40.1379 8.59961 -40.1379 -12.7019 GPRESSAVG: 47642500 -18.3718 61.5744 8.83344 64.7292 16.497 -40.867 9.36109 -40.0773 -11.8091 TIMING: 47642500 CPU: 56702.5, 0.00840215/step Wall: 56702.5, 0.00840215/step, 5.50224 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47642500 1841.1124 10346.5207 6881.9787 81.8297 -68164.2007 -455.5749 0.0000 0.0000 21946.2161 -27522.1179 310.1331 -49468.3341 -27351.1251 309.6915 36.3263 51.8523 311293.8455 -4.6344 -4.5613 PRESSURE: 47643000 -160.913 454.824 -448.706 454.824 -257.451 196.05 -448.706 196.05 96.8926 GPRESSURE: 47643000 -148.335 453.967 -493.373 598.396 -325.521 98.94 -323.53 19.6752 227.381 PRESSAVG: 47643000 33.2572 24.8641 -53.0276 24.8641 -6.06008 -57.5073 -53.0276 -57.5073 -16.5713 GPRESSAVG: 47643000 32.4236 24.7629 -52.9971 25.1085 -8.65458 -59.7355 -52.3721 -56.215 -15.8968 TIMING: 47643000 CPU: 56706.7, 0.00840777/step Wall: 56706.7, 0.00840777/step, 5.50475 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47643000 1885.7268 10254.0622 6845.0017 91.1402 -68006.4967 -661.4224 0.0000 0.0000 21917.6074 -27674.3809 309.7288 -49591.9882 -27506.6633 308.5594 -107.1573 -82.1582 309742.9926 3.5419 2.6241 PRESSURE: 47643500 -38.1373 565.336 -150.454 565.336 442.676 -194.664 -150.454 -194.664 146.807 GPRESSURE: 47643500 23.2327 528.775 -289.013 456.278 483.35 -196.882 -221.476 -152.158 153.935 PRESSAVG: 47643500 20.777 -51.9735 -54.5147 -51.9735 2.08792 1.8418 -54.5147 1.8418 -5.56934 GPRESSAVG: 47643500 22.1039 -50.743 -55.1336 -54.3922 -2.00233 3.63361 -55.7613 1.35172 -5.65737 TIMING: 47643500 CPU: 56710.9, 0.00842752/step Wall: 56710.9, 0.00842752/step, 5.51651 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47643500 1857.5224 10375.7863 6818.6430 90.1714 -67611.4363 -790.7727 0.0000 0.0000 21687.6928 -27572.3930 306.4797 -49260.0858 -27393.3045 308.3995 183.7818 220.1725 310334.1609 5.7652 4.8147 LDB: ============= START OF LOAD BALANCING ============== 56713.1 LDB: ============== END OF LOAD BALANCING =============== 56713.1 LDB: =============== DONE WITH MIGRATION ================ 56713.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56713.5 LDB: Largest compute 754 load 0.038515 is 12.9% of average load 0.297545 LDB: Average compute 0.010240 is 3.4% of average load 0.297545 LDB: TIME 56713.5 LOAD: AVG 0.297545 MAX 0.321552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56713.5 LOAD: AVG 0.297545 MAX 0.321552 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56713.5 LOAD: AVG 0.297545 MAX 0.313452 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56713.5 LDB: =============== DONE WITH MIGRATION ================ 56713.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47644000 452.102 -23.8619 129.352 -23.8619 49.7319 9.49394 129.352 9.49394 -67.2027 GPRESSURE: 47644000 709.602 188.124 -16.1083 38.2717 -16.4971 -20.2642 41.1085 -193.479 -107.896 PRESSAVG: 47644000 -0.388247 29.5482 -9.00509 29.5482 12.933 -53.0767 -9.00509 -53.0767 -7.75365 GPRESSAVG: 47644000 -0.0946404 30.3271 -9.21141 29.2944 12.0908 -53.0384 -12.0788 -54.5034 -8.49052 TIMING: 47644000 CPU: 56715.1, 0.00845341/step Wall: 56715.1, 0.00845342/step, 5.53229 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47644000 1854.1262 10427.8992 6831.0985 86.9683 -67826.8733 -612.3066 0.0000 0.0000 21570.5895 -27668.4981 304.8249 -49239.0876 -27501.5431 308.4169 144.8770 195.0694 309044.7205 1.5970 1.1685 PRESSURE: 47644500 331.948 -15.5237 248.076 -15.5237 -148.227 121.279 248.076 121.279 283.103 GPRESSURE: 47644500 586.291 31.3183 286.99 27.8848 -158.615 100.371 141.836 2.25979 116.134 PRESSAVG: 47644500 13.4351 -1.13516 -8.92889 -1.13516 -8.16136 -40.9965 -8.92889 -40.9965 -33.9275 GPRESSAVG: 47644500 13.2645 0.0496573 -8.91635 -2.60395 -9.77902 -41.7764 -7.36507 -39.5691 -32.5901 TIMING: 47644500 CPU: 56719.3, 0.00844641/step Wall: 56719.3, 0.00844641/step, 5.52653 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47644500 1836.2268 10238.3478 6886.8803 94.4551 -67962.7925 -653.9350 0.0000 0.0000 22039.8112 -27521.0063 311.4557 -49560.8175 -27348.1062 308.2532 155.6080 181.2700 308708.8848 -9.5513 -9.7015 WRITING COORDINATES TO DCD FILE AT STEP 47645000 WRITING COORDINATES TO RESTART FILE AT STEP 47645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47645000 16.2652 103.849 -267.531 103.849 -25.2246 604.217 -267.531 604.217 -104.833 GPRESSURE: 47645000 211.442 -8.68628 -232.221 210.705 -161.393 779.124 -151.651 431.428 -166.312 PRESSAVG: 47645000 31.2623 55.6026 -19.7593 55.6026 -2.17831 -4.26575 -19.7593 -4.26575 3.39493 GPRESSAVG: 47645000 27.0309 53.4855 -19.3451 56.8113 0.277436 -3.82663 -19.9919 -2.43399 3.958 TIMING: 47645000 CPU: 56723.6, 0.00847406/step Wall: 56723.6, 0.00847406/step, 5.54345 hours remaining, 3852.328125 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: 47645000 1868.4108 10359.9861 6850.3675 69.5103 -67889.0573 -584.6911 0.0000 0.0000 21937.0727 -27388.4010 310.0039 -49325.4737 -27215.1563 309.7947 -37.9309 -38.7542 311336.1971 10.8263 10.4221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47645000 LDB: ============= START OF LOAD BALANCING ============== 56726.7 LDB: ============== END OF LOAD BALANCING =============== 56726.7 LDB: =============== DONE WITH MIGRATION ================ 56726.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56727 LDB: Largest compute 3189 load 0.042787 is 14.4% of average load 0.296639 LDB: Average compute 0.010189 is 3.4% of average load 0.296639 LDB: TIME 56727 LOAD: AVG 0.296639 MAX 0.317351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56727 LOAD: AVG 0.296639 MAX 0.317351 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56727 LOAD: AVG 0.296639 MAX 0.312442 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56727 LDB: =============== DONE WITH MIGRATION ================ 56727 Info: useSync: 1 useProxySync: 0 PRESSURE: 47645500 -492.23 100.616 -369.733 100.616 60.8178 -290.326 -369.733 -290.326 204.888 GPRESSURE: 47645500 -422.483 184.783 -374.806 174.297 -126.752 -510.79 -432.394 -286.168 372.316 PRESSAVG: 47645500 -24.9886 26.0876 -22.5505 26.0876 28.1369 -52.9038 -22.5505 -52.9038 -8.26773 GPRESSAVG: 47645500 -23.2437 26.9099 -20.9995 26.4984 27.9258 -54.6873 -24.014 -51.9593 -8.17002 TIMING: 47645500 CPU: 56727.8, 0.008437/step Wall: 56727.8, 0.008437/step, 5.51803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47645500 1913.1584 10405.9261 6862.0172 91.2554 -67828.3988 -699.6339 0.0000 0.0000 21728.4867 -27527.1888 307.0562 -49255.6756 -27367.7278 309.5335 -75.5082 -58.9730 311481.9005 -1.7065 -1.1627 PRESSURE: 47646000 -307.637 -67.7794 -220.511 -67.7794 -750.727 13.9563 -220.511 13.9563 -390.892 GPRESSURE: 47646000 -197.666 -56.7916 -69.7811 -93.6678 -675.007 -113.754 -229.806 310.666 -559.265 PRESSAVG: 47646000 9.73194 50.1816 -44.7465 50.1816 64.5143 47.8788 -44.7465 47.8788 45.2872 GPRESSAVG: 47646000 9.4325 50.7629 -45.5098 48.4975 66.2478 47.6703 -45.8482 48.0065 44.3308 TIMING: 47646000 CPU: 56732, 0.00839773/step Wall: 56732, 0.00839773/step, 5.49118 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47646000 1864.8896 10327.4802 6836.0507 89.4933 -67793.6358 -758.1009 0.0000 0.0000 21753.0753 -27680.7476 307.4037 -49433.8228 -27507.4171 309.1236 -483.0854 -477.3128 311186.7838 39.8445 40.0037 PRESSURE: 47646500 158.849 -27.5139 49.2354 -27.5139 -269.996 -110.227 49.2354 -110.227 70.8317 GPRESSURE: 47646500 164.701 12.9712 114.71 151.388 -203.811 -57.728 -14.5326 16.4304 15.6061 PRESSAVG: 47646500 -33.1211 20.1627 47.173 20.1627 58.7719 -32.9198 47.173 -32.9198 -6.76323 GPRESSAVG: 47646500 -35.4997 19.3887 46.5031 22.5117 58.0977 -32.5858 50.2246 -30.3688 -5.35532 TIMING: 47646500 CPU: 56736.2, 0.00839336/step Wall: 56736.2, 0.00839336/step, 5.48716 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47646500 1921.5603 10308.6076 6851.2919 69.6257 -68116.3819 -514.5338 0.0000 0.0000 21771.6779 -27708.1524 307.6666 -49479.8303 -27543.4769 308.0281 -13.4384 -7.8346 310432.4222 6.2959 5.7476 LDB: ============= START OF LOAD BALANCING ============== 56740.1 LDB: ============== END OF LOAD BALANCING =============== 56740.1 LDB: =============== DONE WITH MIGRATION ================ 56740.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56740.5 LDB: Largest compute 127 load 0.040116 is 13.5% of average load 0.297566 LDB: Average compute 0.010253 is 3.4% of average load 0.297566 LDB: TIME 56740.5 LOAD: AVG 0.297566 MAX 0.326722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56740.5 LOAD: AVG 0.297566 MAX 0.326722 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56740.5 LOAD: AVG 0.297566 MAX 0.313869 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56740.5 LDB: =============== DONE WITH MIGRATION ================ 56740.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47647000 -86.7396 264.304 341.612 264.304 -247.41 49.7268 341.612 49.7268 -401.185 GPRESSURE: 47647000 -202.618 -20.772 288.401 143.797 -312.478 -198.055 110.094 218.88 -123.435 PRESSAVG: 47647000 -58.3557 27.6331 98.9831 27.6331 -23.1127 -71.2506 98.9831 -71.2506 -0.999752 GPRESSAVG: 47647000 -59.5422 27.027 101.19 27.5504 -23.1127 -71.1027 96.9927 -70.8407 0.417292 TIMING: 47647000 CPU: 56740.4, 0.00842759/step Wall: 56740.4, 0.00842759/step, 5.50837 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47647000 1897.5525 10288.6179 6870.2304 76.0468 -67848.8123 -649.8095 0.0000 0.0000 21909.3481 -27456.8261 309.6121 -49366.1742 -27287.0828 308.5180 -245.1115 -212.8435 311023.4526 -27.4894 -27.4125 PRESSURE: 47647500 263.586 -96.7115 -197.929 -96.7115 -457.138 165.288 -197.929 165.288 274.845 GPRESSURE: 47647500 169.072 47.724 -168.67 128.107 -347.911 -23.9101 -278.853 -2.07905 230.532 PRESSAVG: 47647500 43.5939 41.307 1.10875 41.307 -46.1856 43.7146 1.10875 43.7146 -21.4394 GPRESSAVG: 47647500 45.1307 41.3537 0.971298 41.55 -44.7403 42.9689 1.00652 45.352 -22.3548 TIMING: 47647500 CPU: 56744.6, 0.0084016/step Wall: 56744.6, 0.0084016/step, 5.49021 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47647500 1865.7106 10370.8718 6911.1798 89.1402 -67866.3645 -601.1495 0.0000 0.0000 22082.2547 -27148.3570 312.0555 -49230.6116 -26971.3645 310.2450 27.0979 17.2308 310414.0873 -8.0104 -7.3215 PRESSURE: 47648000 -671.847 -525.548 -92.6622 -525.548 -479.29 -652.043 -92.6622 -652.043 -437.548 GPRESSURE: 47648000 -434.414 -382.441 -166.341 -554.524 -587.854 -634.522 -18.3668 -562.975 -538.444 PRESSAVG: 47648000 -13.9939 53.2739 -47.1454 53.2739 -35.7307 -26.5656 -47.1454 -26.5656 16.8438 GPRESSAVG: 47648000 -16.3435 52.6463 -48.4491 56.2067 -35.7727 -26.1925 -45.9972 -24.7585 15.6166 TIMING: 47648000 CPU: 56748.8, 0.0084722/step Wall: 56748.8, 0.0084722/step, 5.53517 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47648000 1972.9463 10323.6762 6806.5345 86.0207 -67420.1490 -987.2339 0.0000 0.0000 22059.7743 -27158.4308 311.7378 -49218.2051 -26989.1675 310.6912 -529.5615 -520.2372 310200.1589 -10.9603 -12.1665 LDB: ============= START OF LOAD BALANCING ============== 56753.6 LDB: ============== END OF LOAD BALANCING =============== 56753.6 LDB: =============== DONE WITH MIGRATION ================ 56753.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56753.9 LDB: Largest compute 2936 load 0.040657 is 13.6% of average load 0.297905 LDB: Average compute 0.010225 is 3.4% of average load 0.297905 LDB: TIME 56753.9 LOAD: AVG 0.297905 MAX 0.323078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56753.9 LOAD: AVG 0.297905 MAX 0.323078 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56753.9 LOAD: AVG 0.297905 MAX 0.314044 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56753.9 LDB: =============== DONE WITH MIGRATION ================ 56753.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47648500 -795.627 -357.492 70.7016 -357.492 23.5736 -127.534 70.7016 -127.534 280.226 GPRESSURE: 47648500 -655.241 -388.715 29.2701 -301.677 -108.208 -146.837 62.0658 -30.5329 251.656 PRESSAVG: 47648500 60.3798 33.9749 -55.3247 33.9749 -32.5162 38.1481 -55.3247 38.1481 -6.25015 GPRESSAVG: 47648500 61.2437 33.6318 -52.7951 32.8666 -33.2865 38.9555 -56.1853 37.8885 -7.32337 TIMING: 47648500 CPU: 56753.1, 0.00841465/step Wall: 56753.1, 0.00841465/step, 5.4964 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47648500 1870.1565 10394.2797 6853.6903 86.7168 -67870.4370 -491.8928 0.0000 0.0000 21867.0017 -27290.4847 309.0136 -49157.4865 -27117.0012 310.3710 -163.9424 -170.5974 311421.0412 7.2045 6.8779 PRESSURE: 47649000 337.473 112.429 -4.87992 112.429 -109.055 66.5989 -4.87992 66.5989 104.721 GPRESSURE: 47649000 281.08 162.278 -32.3516 217.382 -20.9025 114.603 -80.6556 -5.93801 152.11 PRESSAVG: 47649000 25.6082 57.2681 29.2202 57.2681 -55.6538 18.5457 29.2202 18.5457 2.11459 GPRESSAVG: 47649000 24.6259 58.5978 27.5104 58.4069 -54.9218 19.1428 30.6735 17.9307 4.20376 TIMING: 47649000 CPU: 56757.3, 0.00839987/step Wall: 56757.3, 0.00839987/step, 5.48558 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47649000 1839.1021 10248.1453 6849.1849 71.4551 -67689.9616 -647.3120 0.0000 0.0000 22123.3596 -27206.0266 312.6364 -49329.3862 -27036.1260 309.4672 111.0462 137.4291 311871.4409 -9.3103 -8.6974 PRESSURE: 47649500 524.762 -190.74 35.9487 -190.74 543.891 -232.594 35.9487 -232.594 640.414 GPRESSURE: 47649500 522.974 -138.603 124.228 -31.4636 513.245 -237.263 171.698 -11.9567 694.621 PRESSAVG: 47649500 -14.7778 44.2816 5.82432 44.2816 -21.6384 14.1664 5.82432 14.1664 -10.661 GPRESSAVG: 47649500 -14.5289 42.2414 4.3278 45.4997 -22.2369 11.8909 6.16623 15.3025 -11.5 TIMING: 47649500 CPU: 56761.5, 0.00844064/step Wall: 56761.5, 0.00844064/step, 5.51103 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47649500 1846.1092 10398.3264 6854.6764 89.8688 -67895.9833 -534.3578 0.0000 0.0000 21929.5490 -27311.8114 309.8975 -49241.3604 -27144.1062 309.2205 569.6890 576.9466 310858.9377 -15.6924 -16.0886 LDB: ============= START OF LOAD BALANCING ============== 56767.1 LDB: ============== END OF LOAD BALANCING =============== 56767.1 LDB: =============== DONE WITH MIGRATION ================ 56767.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56767.4 LDB: Largest compute 754 load 0.042859 is 14.5% of average load 0.296497 LDB: Average compute 0.010176 is 3.4% of average load 0.296497 LDB: TIME 56767.4 LOAD: AVG 0.296497 MAX 0.318925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56767.4 LOAD: AVG 0.296497 MAX 0.318925 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56767.4 LOAD: AVG 0.296497 MAX 0.312754 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56767.4 LDB: =============== DONE WITH MIGRATION ================ 56767.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47650000 WRITING COORDINATES TO RESTART FILE AT STEP 47650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47650000 713.029 -315.146 153.31 -315.146 556.897 39.4558 153.31 39.4558 -389.946 GPRESSURE: 47650000 608.839 -344.443 202.466 -338.892 650.664 62.4867 304 6.72768 -346.654 PRESSAVG: 47650000 34.5949 8.38024 61.6721 8.38024 -1.83434 16.7537 61.6721 16.7537 -11.7612 GPRESSAVG: 47650000 33.7674 10.3328 59.976 8.79289 -3.74906 17.9267 59.934 15.4233 -12.4788 TIMING: 47650000 CPU: 56765.7, 0.00853644/step Wall: 56765.7, 0.00853644/step, 5.5724 hours remaining, 3852.328125 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: 47650000 1842.0756 10322.0987 6841.1675 80.6086 -67703.2881 -488.4108 0.0000 0.0000 21892.8058 -27212.9428 309.3783 -49105.7485 -27040.3829 310.6189 293.3264 304.2832 312141.6292 6.9998 5.8465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47650000 PRESSURE: 47650500 -69.5944 210.429 -358.886 210.429 -115.236 -194.135 -358.886 -194.135 440.54 GPRESSURE: 47650500 -129.551 286.86 -428.51 5.95236 65.3093 -258.66 -347.222 -77.1716 356.503 PRESSAVG: 47650500 40.9195 42.9424 -9.16927 42.9424 14.4421 67.2965 -9.16927 67.2965 27.6074 GPRESSAVG: 47650500 40.5309 40.8748 -8.8617 41.4768 14.97 69.0627 -8.20558 65.4685 27.7205 TIMING: 47650500 CPU: 56770, 0.00840997/step Wall: 56770, 0.00840997/step, 5.48867 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47650500 1829.5655 10305.2901 6844.9765 87.8797 -67739.9948 -514.0293 0.0000 0.0000 21993.9262 -27192.3862 310.8073 -49186.3124 -27019.9155 309.7063 85.2367 97.4204 311738.7824 27.6563 27.7405 PRESSURE: 47651000 -503.431 115.348 347.871 115.348 254.431 77.9596 347.871 77.9596 148.19 GPRESSURE: 47651000 -428.615 17.0029 246.635 155.816 293.068 70.3046 231.385 165.506 62.6108 PRESSAVG: 47651000 13.5301 43.8691 -14.2256 43.8691 -37.5315 -22.5835 -14.2256 -22.5835 19.0407 GPRESSAVG: 47651000 12.6791 44.277 -14.0866 44.2169 -37.5448 -21.681 -16.4336 -24.7487 19.056 TIMING: 47651000 CPU: 56774.1, 0.00839823/step Wall: 56774.1, 0.00839823/step, 5.47984 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47651000 1837.1524 10339.0067 6823.0595 83.7733 -67963.8640 -515.6411 0.0000 0.0000 22038.6208 -27357.8923 311.4389 -49396.5131 -27186.6977 309.7400 -33.6033 -24.3122 312101.7417 -1.6535 -1.9366 PRESSURE: 47651500 -372.512 473.73 -7.55926 473.73 -24.6322 -221.363 -7.55926 -221.363 -269.583 GPRESSURE: 47651500 -368.959 294.994 -129.679 326.71 -125.199 -192.053 -92.8724 -215.489 -46.5335 PRESSAVG: 47651500 1.33416 32.6441 -1.04516 32.6441 -3.27762 -8.96621 -1.04516 -8.96621 25.2615 GPRESSAVG: 47651500 3.16564 32.5 -2.25581 31.1658 -4.0246 -10.2057 -0.247066 -6.95452 25.0883 TIMING: 47651500 CPU: 56778.3, 0.00838097/step Wall: 56778.3, 0.00838097/step, 5.46742 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47651500 1849.9072 10424.6258 6854.9077 83.6180 -67746.3965 -650.3049 0.0000 0.0000 21836.2946 -27347.3482 308.5797 -49183.6427 -27169.6771 309.0374 -222.2424 -180.2305 312004.4586 7.7727 8.0764 LDB: ============= START OF LOAD BALANCING ============== 56780.6 LDB: ============== END OF LOAD BALANCING =============== 56780.6 LDB: =============== DONE WITH MIGRATION ================ 56780.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56780.9 LDB: Largest compute 144 load 0.041880 is 14.1% of average load 0.296073 LDB: Average compute 0.010170 is 3.4% of average load 0.296073 LDB: TIME 56780.9 LOAD: AVG 0.296073 MAX 0.323269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56780.9 LOAD: AVG 0.296073 MAX 0.323269 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56780.9 LOAD: AVG 0.296073 MAX 0.312261 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56780.9 LDB: =============== DONE WITH MIGRATION ================ 56780.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47652000 -168.391 22.5102 104.759 22.5102 204.749 462.184 104.759 462.184 -112.37 GPRESSURE: 47652000 -36.7562 11.6307 272.076 -67.0529 116.121 411.831 -39.0443 307.477 -88.0493 PRESSAVG: 47652000 -10.8333 48.2816 -26.5549 48.2816 34.1406 -49.8557 -26.5549 -49.8557 34.9801 GPRESSAVG: 47652000 -10.1535 48.0241 -24.8728 48.9465 32.961 -50.8556 -27.8373 -50.0265 35.9799 TIMING: 47652000 CPU: 56782.5, 0.00835808/step Wall: 56782.5, 0.00835808/step, 5.45133 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47652000 1903.0219 10367.2814 6841.6945 76.6509 -67412.8499 -714.1595 0.0000 0.0000 22032.2408 -26906.1199 311.3487 -48938.3607 -26744.2382 310.7511 -25.3374 -2.8948 312745.7009 19.4291 19.5958 PRESSURE: 47652500 192.458 -64.5826 -54.6753 -64.5826 -526.67 -209.563 -54.6753 -209.563 251.91 GPRESSURE: 47652500 124.211 -171.445 -277.035 -134.046 -305.081 -280.491 -2.50972 -98.9913 92.7664 PRESSAVG: 47652500 6.95173 19.8034 40.2276 19.8034 12.6383 -81.6243 40.2276 -81.6243 3.50361 GPRESSAVG: 47652500 6.61461 19.4437 38.1941 21.6231 15.3157 -81.2597 40.2459 -80.1174 2.92839 TIMING: 47652500 CPU: 56786.7, 0.00834621/step Wall: 56786.7, 0.00834621/step, 5.44242 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47652500 1875.2288 10368.6115 6860.3241 72.9427 -67881.1080 -486.1163 0.0000 0.0000 21875.0547 -27315.0625 309.1274 -49190.1172 -27153.4799 310.4036 -27.4340 -29.3677 312091.2787 7.6979 8.2862 PRESSURE: 47653000 -611.605 222.188 30.4486 222.188 -477.406 208.631 30.4486 208.631 -104.278 GPRESSURE: 47653000 -666.147 356.195 -139.126 99.945 -332.655 284.604 152.537 64.0645 -100.431 PRESSAVG: 47653000 26.2583 -5.93668 9.16922 -5.93668 -34.7701 -56.0145 9.16922 -56.0145 -22.3547 GPRESSAVG: 47653000 25.7637 -5.72884 9.02057 -5.8953 -35.0375 -56.8226 9.91066 -56.1955 -22.0763 TIMING: 47653000 CPU: 56790.9, 0.00836042/step Wall: 56790.9, 0.00836042/step, 5.45053 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47653000 1884.1801 10457.7215 6823.4657 77.6726 -67353.2262 -800.1956 0.0000 0.0000 21980.1695 -26930.2124 310.6129 -48910.3819 -26765.1085 311.2554 -397.7628 -366.4112 313193.6216 -10.2888 -10.4500 LDB: ============= START OF LOAD BALANCING ============== 56793.9 LDB: ============== END OF LOAD BALANCING =============== 56793.9 LDB: =============== DONE WITH MIGRATION ================ 56793.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56794.3 LDB: Largest compute 754 load 0.040859 is 13.8% of average load 0.296749 LDB: Average compute 0.010182 is 3.4% of average load 0.296749 LDB: TIME 56794.3 LOAD: AVG 0.296749 MAX 0.321823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56794.3 LOAD: AVG 0.296749 MAX 0.321823 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56794.3 LOAD: AVG 0.296749 MAX 0.313021 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56794.3 LDB: =============== DONE WITH MIGRATION ================ 56794.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47653500 -483.523 240.603 129.831 240.603 -988.073 17.0439 129.831 17.0439 -234.455 GPRESSURE: 47653500 -389.375 320.776 129.853 16.0182 -961.376 -44.7368 60.5901 -176.694 -304.128 PRESSAVG: 47653500 -57.7107 -48.5603 15.0276 -48.5603 13.8408 -2.49526 15.0276 -2.49526 -5.26995 GPRESSAVG: 47653500 -58.4975 -48.3128 16.0043 -48.8082 12.7235 -1.87086 15.0256 -3.43031 -5.02104 TIMING: 47653500 CPU: 56795, 0.00834576/step Wall: 56795, 0.00834576/step, 5.43981 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47653500 1944.8457 10273.1302 6823.8566 82.7880 -67673.4790 -710.8976 0.0000 0.0000 22011.1410 -27248.6151 311.0505 -49259.7561 -27075.5698 310.8095 -568.6838 -551.6259 313128.1055 -16.3799 -16.9317 PRESSURE: 47654000 56.6957 428.66 -212.281 428.66 565.583 -164.685 -212.281 -164.685 31.3472 GPRESSURE: 47654000 152.968 412.66 -178.067 135.48 374.145 -46.1253 -191.855 -160.726 119.222 PRESSAVG: 47654000 87.5639 28.2244 -25.8716 28.2244 -20.1091 19.0802 -25.8716 19.0802 22.5203 GPRESSAVG: 47654000 88.5584 29.2349 -25.5877 29.0079 -20.4939 19.6863 -28.225 17.5863 22.7688 TIMING: 47654000 CPU: 56799.2, 0.00835117/step Wall: 56799.2, 0.00835117/step, 5.44218 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47654000 1884.9789 10342.0319 6865.7391 76.3119 -68235.0265 -347.6721 0.0000 0.0000 22041.3788 -27372.2581 311.4779 -49413.6369 -27197.0105 309.9374 217.8753 215.4448 311367.3886 29.9917 30.2778 PRESSURE: 47654500 466.984 -138.26 -280.969 -138.26 12.9968 -45.7812 -280.969 -45.7812 143.271 GPRESSURE: 47654500 482.393 -109.156 -286.103 -199.41 0.449131 -83.7194 -167.272 -156.149 183.307 PRESSAVG: 47654500 15.9138 -10.3036 31.873 -10.3036 -90.3235 41.2045 31.873 41.2045 37.5465 GPRESSAVG: 47654500 15.28 -11.9495 29.5405 -9.33615 -89.0955 37.5325 30.7583 41.6167 35.7271 TIMING: 47654500 CPU: 56803.4, 0.00835953/step Wall: 56803.4, 0.00835953/step, 5.44647 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47654500 1860.0031 10332.6163 6864.0979 79.2245 -67861.2874 -386.9790 0.0000 0.0000 21931.5781 -27180.7466 309.9262 -49112.3246 -27004.2747 310.2554 207.7506 222.0499 313368.3394 -12.2878 -12.6961 LDB: ============= START OF LOAD BALANCING ============== 56807.3 LDB: ============== END OF LOAD BALANCING =============== 56807.3 LDB: =============== DONE WITH MIGRATION ================ 56807.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56807.6 LDB: Largest compute 754 load 0.039190 is 13.2% of average load 0.296692 LDB: Average compute 0.010172 is 3.4% of average load 0.296692 LDB: TIME 56807.6 LOAD: AVG 0.296692 MAX 0.321615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56807.6 LOAD: AVG 0.296692 MAX 0.321615 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56807.6 LOAD: AVG 0.296692 MAX 0.312773 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56807.6 LDB: =============== DONE WITH MIGRATION ================ 56807.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47655000 WRITING COORDINATES TO RESTART FILE AT STEP 47655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47655000 -55.5177 -293.053 -202.486 -293.053 159.45 136.507 -202.486 136.507 -85.3483 GPRESSURE: 47655000 7.46275 -247.733 -246.699 -58.0724 55.2508 262.888 -257.628 -58.9781 86.9143 PRESSAVG: 47655000 16.9518 8.01844 -14.6226 8.01844 -48.4599 -23.3968 -14.6226 -23.3968 10.5248 GPRESSAVG: 47655000 15.6503 7.00581 -16.4549 7.90422 -49.6513 -19.9504 -14.0084 -23.2839 10.2417 TIMING: 47655000 CPU: 56807.6, 0.0084927/step Wall: 56807.6, 0.0084927/step, 5.53205 hours remaining, 3852.328125 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: 47655000 1842.5177 10245.2578 6879.0276 78.4999 -67616.9896 -620.8190 0.0000 0.0000 22019.3153 -27173.1903 311.1661 -49192.5057 -27004.2150 309.7569 6.1948 49.8760 311251.9387 -6.9944 -7.9198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47655000 PRESSURE: 47655500 -227.28 -330.219 215.904 -330.219 -382.357 243.774 215.904 243.774 -233.892 GPRESSURE: 47655500 -48.511 -425.371 412.012 -366.243 -451.664 -97.4092 308.401 187.355 -273.932 PRESSAVG: 47655500 -31.4974 24.1136 10.6738 24.1136 -3.67671 -5.77904 10.6738 -5.77904 -34.3749 GPRESSAVG: 47655500 -32.0763 20.2606 10.4426 23.5766 -2.87634 -7.18609 10.7362 -7.14648 -35.2168 TIMING: 47655500 CPU: 56811.8, 0.00833621/step Wall: 56811.8, 0.00833621/step, 5.42896 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47655500 1890.8566 10312.6123 6875.7325 75.7844 -67744.8725 -650.9772 0.0000 0.0000 21914.6126 -27326.2513 309.6865 -49240.8639 -27153.5022 310.3360 -281.1762 -258.0356 311912.2182 -23.1830 -23.3898 PRESSURE: 47656000 200.013 433.776 -233.361 433.776 -153.076 -61.6752 -233.361 -61.6752 -400.164 GPRESSURE: 47656000 64.063 362.067 -82.7344 259.232 -47.7764 -149.57 -129.058 101.446 -312.657 PRESSAVG: 47656000 -39.7309 18.6099 -74.797 18.6099 56.6704 21.5037 -74.797 21.5037 -5.73735 GPRESSAVG: 47656000 -40.6158 19.296 -73.6114 18.4264 57.0949 21.3912 -76.1781 21.6525 -5.58876 TIMING: 47656000 CPU: 56816, 0.0083434/step Wall: 56816, 0.0083434/step, 5.43248 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47656000 1891.2422 10382.2725 6842.4069 80.4624 -67545.8004 -657.8880 0.0000 0.0000 21797.6920 -27209.6124 308.0342 -49007.3045 -27041.0242 310.1517 -117.7425 -98.7901 311189.6969 3.7340 3.6301 LDB: ============= START OF LOAD BALANCING ============== 56820.7 LDB: ============== END OF LOAD BALANCING =============== 56820.7 LDB: =============== DONE WITH MIGRATION ================ 56820.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56821.1 LDB: Largest compute 754 load 0.044675 is 15.0% of average load 0.297129 LDB: Average compute 0.010229 is 3.4% of average load 0.297129 LDB: TIME 56821.1 LOAD: AVG 0.297129 MAX 0.32392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56821.1 LOAD: AVG 0.297129 MAX 0.32392 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56821.1 LOAD: AVG 0.297129 MAX 0.313376 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56821.1 LDB: =============== DONE WITH MIGRATION ================ 56821.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47656500 -7.75943 -81.6933 91.1184 -81.6933 398.692 -215.397 91.1184 -215.397 707.206 GPRESSURE: 47656500 59.7734 -76.9498 90.0046 113.179 368.445 38.4707 -108.061 -293.162 753.647 PRESSAVG: 47656500 0.809069 -6.68789 -5.62167 -6.68789 24.9483 26.4813 -5.62167 26.4813 -8.38046 GPRESSAVG: 47656500 1.58855 -6.95418 -5.7971 -4.8033 25.8334 27.1019 -7.43619 25.2643 -7.16781 TIMING: 47656500 CPU: 56820.2, 0.00842752/step Wall: 56820.2, 0.00842752/step, 5.48608 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47656500 1816.3880 10406.6541 6905.1889 72.5009 -67722.3509 -659.7507 0.0000 0.0000 21826.9402 -27354.4295 308.4475 -49181.3696 -27187.0442 309.9301 366.0461 393.9552 310857.2575 5.7923 6.7514 PRESSURE: 47657000 64.7015 -92.9382 -12.0776 -92.9382 145.723 -410.444 -12.0776 -410.444 -213.455 GPRESSURE: 47657000 110.204 -5.62279 -84.1869 -187.682 132.783 -315.66 100.356 -300.01 -206.937 PRESSAVG: 47657000 -25.0205 27.4735 -93.811 27.4735 44.9862 54.6075 -93.811 54.6075 -19.5441 GPRESSAVG: 47657000 -23.7013 27.5909 -95.6652 25.5671 44.3647 54.2336 -93.4804 56.1758 -20.4323 TIMING: 47657000 CPU: 56824.4, 0.0084067/step Wall: 56824.4, 0.0084067/step, 5.47136 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47657000 1863.6741 10234.8291 6862.2661 78.3953 -67777.6655 -651.2625 0.0000 0.0000 21674.5733 -27715.1901 306.2943 -49389.7634 -27533.1361 308.4450 -1.0102 12.0168 309795.1651 0.1405 0.0771 PRESSURE: 47657500 -285.368 295.209 -46.0729 295.209 -0.0934303 99.7864 -46.0729 99.7864 189.993 GPRESSURE: 47657500 -142.373 151.897 0.126803 145.618 24.7738 327.828 -82.2791 -78.0027 149.773 PRESSAVG: 47657500 -0.949948 38.418 -56.5954 38.418 -39.7748 51.5686 -56.5954 51.5686 1.96321 GPRESSAVG: 47657500 -0.87297 37.3706 -55.4106 40.5944 -41.1749 51.0867 -55.2158 51.4986 2.81567 TIMING: 47657500 CPU: 56828.6, 0.0084495/step Wall: 56828.6, 0.0084495/step, 5.49804 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47657500 1799.9280 10329.1261 6857.1695 89.1624 -68081.3221 -580.4011 0.0000 0.0000 22131.5626 -27454.7745 312.7523 -49586.3372 -27276.5260 308.3152 -31.8227 10.7243 309703.3684 -12.9205 -13.0774 LDB: ============= START OF LOAD BALANCING ============== 56834.3 LDB: ============== END OF LOAD BALANCING =============== 56834.3 LDB: =============== DONE WITH MIGRATION ================ 56834.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56834.6 LDB: Largest compute 952 load 0.041034 is 13.8% of average load 0.296658 LDB: Average compute 0.010218 is 3.4% of average load 0.296658 LDB: TIME 56834.6 LOAD: AVG 0.296658 MAX 0.325012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56834.6 LOAD: AVG 0.296658 MAX 0.325012 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56834.6 LOAD: AVG 0.296658 MAX 0.312514 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56834.6 LDB: =============== DONE WITH MIGRATION ================ 56834.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47658000 351.644 -127.392 39.7514 -127.392 232.428 -146.342 39.7514 -146.342 -473.516 GPRESSURE: 47658000 239.1 15.8186 -50.5973 -207.34 204.663 -210.911 -70.7198 -146.201 -194.715 PRESSAVG: 47658000 -27.5975 -0.337221 -75.5145 -0.337221 1.10796 21.1861 -75.5145 21.1861 -7.2911 GPRESSAVG: 47658000 -25.7055 0.027205 -77.4907 1.25081 2.25739 20.1781 -75.2092 20.3039 -7.70813 TIMING: 47658000 CPU: 56832.9, 0.00855014/step Wall: 56832.9, 0.00855014/step, 5.56234 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47658000 1851.1384 10329.6425 6872.0549 71.4917 -67982.6719 -602.4533 0.0000 0.0000 21876.8773 -27583.9205 309.1532 -49460.7978 -27410.4459 308.8397 36.8520 83.0160 311356.0679 -11.2602 -10.3854 PRESSURE: 47658500 -20.2777 485.996 -350.623 485.996 286.895 432.902 -350.623 432.902 30.6402 GPRESSURE: 47658500 -91.0267 329.004 -357.088 381.661 413.034 427.807 -316.365 500.929 28.6629 PRESSAVG: 47658500 56.1158 70.2845 -61.7594 70.2845 -26.9065 -8.15855 -61.7594 -8.15855 -5.79478 GPRESSAVG: 47658500 55.8094 70.995 -60.6984 68.9713 -27.1776 -6.38281 -60.2722 -5.72519 -6.43389 TIMING: 47658500 CPU: 56837.1, 0.00837943/step Wall: 56837.1, 0.00837943/step, 5.45012 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47658500 1925.0742 10521.9383 6883.3136 81.7658 -67991.9111 -573.4077 0.0000 0.0000 21988.0213 -27165.2056 310.7238 -49153.2269 -26998.6573 310.5749 99.0857 116.8901 311615.0753 7.8049 7.3993 PRESSURE: 47659000 -592.14 -80.1899 8.60001 -80.1899 -503.384 135.793 8.60001 135.793 -372.749 GPRESSURE: 47659000 -577.871 -206.836 48.387 -61.7556 -555.386 65.0462 182.176 147.686 -276.287 PRESSAVG: 47659000 -10.6331 37.9008 -15.2301 37.9008 11.4078 50.8822 -15.2301 50.8822 5.67891 GPRESSAVG: 47659000 -10.0692 39.0417 -14.7828 37.3399 11.5988 48.8556 -19.1097 51.3799 5.81572 TIMING: 47659000 CPU: 56841.3, 0.0083715/step Wall: 56841.3, 0.0083715/step, 5.4438 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47659000 1820.5120 10473.0537 6861.2692 79.9579 -67611.0670 -844.6933 0.0000 0.0000 21816.5196 -27404.4480 308.3003 -49220.9676 -27228.3288 310.1837 -489.4244 -469.8480 311320.5862 2.1512 2.4485 PRESSURE: 47659500 361.526 -104.744 -74.4285 -104.744 469.011 -213.436 -74.4285 -213.436 30.6803 GPRESSURE: 47659500 330.821 -61.8176 -212.854 27.5125 484.19 -161.404 23.3201 -225.989 74.3632 PRESSAVG: 47659500 21.9393 25.3716 -21.6342 25.3716 0.0760008 -26.0578 -21.6342 -26.0578 3.40179 GPRESSAVG: 47659500 20.7995 26.4109 -21.1994 25.9713 -1.12961 -26.2943 -20.2425 -28.2106 4.64891 TIMING: 47659500 CPU: 56845.5, 0.00834647/step Wall: 56845.5, 0.00834647/step, 5.42637 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47659500 1810.9354 10326.5507 6917.0844 83.1535 -68015.4410 -538.6768 0.0000 0.0000 21887.5871 -27528.8068 309.3045 -49416.3939 -27359.7356 308.8158 287.0727 296.4582 310186.0004 8.4724 8.1063 LDB: ============= START OF LOAD BALANCING ============== 56847.7 LDB: ============== END OF LOAD BALANCING =============== 56847.7 LDB: =============== DONE WITH MIGRATION ================ 56847.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56848 LDB: Largest compute 952 load 0.040527 is 13.6% of average load 0.297989 LDB: Average compute 0.010235 is 3.4% of average load 0.297989 LDB: TIME 56848 LOAD: AVG 0.297989 MAX 0.320952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56848 LOAD: AVG 0.297989 MAX 0.320952 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56848 LOAD: AVG 0.297989 MAX 0.314168 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56848 LDB: =============== DONE WITH MIGRATION ================ 56848 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47660000 WRITING COORDINATES TO RESTART FILE AT STEP 47660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47660000 -234.223 80.0239 433.665 80.0239 -54.0163 267.008 433.665 267.008 -319.824 GPRESSURE: 47660000 -57.8642 34.1995 463.73 40.9491 -160.439 131.347 81.6089 306.176 -354.723 PRESSAVG: 47660000 49.9739 47.2082 -0.0172792 47.2082 -0.942477 8.32928 -0.0172791 8.32928 5.89164 GPRESSAVG: 47660000 52.8515 47.1671 0.597891 44.9829 -2.47365 6.75324 1.16793 10.746 5.28437 TIMING: 47660000 CPU: 56849.7, 0.00849729/step Wall: 56849.7, 0.00849729/step, 5.52324 hours remaining, 3852.328125 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: 47660000 1806.0331 10347.2416 6841.7118 78.0330 -67800.7789 -613.2491 0.0000 0.0000 21971.3711 -27369.6375 310.4885 -49341.0086 -27201.0914 309.4457 -202.6878 -191.0086 311821.6707 18.3077 18.5541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47660000 PRESSURE: 47660500 746.461 254.437 207.985 254.437 58.9883 -179.936 207.985 -179.936 14.0103 GPRESSURE: 47660500 583.726 343.39 8.14575 222.7 221.77 -130.545 227.384 -207.959 90.0501 PRESSAVG: 47660500 36.8814 91.3541 53.0726 91.3541 6.54065 20.4909 53.0726 20.4909 -7.81394 GPRESSAVG: 47660500 36.985 91.1562 53.1546 92.4165 6.22293 22.1798 52.2586 19.8982 -7.5626 TIMING: 47660500 CPU: 56853.9, 0.00838613/step Wall: 56853.9, 0.00838613/step, 5.44982 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47660500 1903.8593 10302.6573 6899.8744 76.0400 -67463.3094 -759.4207 0.0000 0.0000 21794.2702 -27246.0289 307.9858 -49040.2991 -27076.8454 309.8394 273.1532 298.5153 311029.4471 11.8694 11.8818 PRESSURE: 47661000 190.144 300.989 58.6997 300.989 -56.113 -78.476 58.6997 -78.476 74.2185 GPRESSURE: 47661000 241.886 398.019 3.86717 439.034 64.4466 -97.9075 26.825 79.5284 -33.5331 PRESSAVG: 47661000 50.6424 71.6259 -49.3141 71.6259 -33.8324 64.7931 -49.3141 64.7931 4.74684 GPRESSAVG: 47661000 48.8757 72.2507 -47.1602 70.7025 -34.358 62.7877 -51.3039 65.5153 5.73915 TIMING: 47661000 CPU: 56858.1, 0.00842507/step Wall: 56858.1, 0.00842507/step, 5.47395 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47661000 1859.8954 10301.6047 6918.3192 82.7922 -67858.8975 -695.2856 0.0000 0.0000 21927.5180 -27464.0537 309.8688 -49391.5717 -27284.3141 308.8136 69.4166 90.9333 310904.9034 7.1856 6.7523 LDB: ============= START OF LOAD BALANCING ============== 56861.2 LDB: ============== END OF LOAD BALANCING =============== 56861.2 LDB: =============== DONE WITH MIGRATION ================ 56861.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56861.5 LDB: Largest compute 754 load 0.044505 is 15.0% of average load 0.296918 LDB: Average compute 0.010219 is 3.4% of average load 0.296918 LDB: TIME 56861.5 LOAD: AVG 0.296918 MAX 0.319192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56861.5 LOAD: AVG 0.296918 MAX 0.319192 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56861.5 LOAD: AVG 0.296918 MAX 0.312857 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56861.5 LDB: =============== DONE WITH MIGRATION ================ 56861.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47661500 278.354 27.8119 149.807 27.8119 -317.314 318.926 149.807 318.926 -350.485 GPRESSURE: 47661500 239.439 -12.0469 277.91 237.304 -199.794 383.27 230.036 267.295 -351.216 PRESSAVG: 47661500 18.0329 112.969 -16.1573 112.969 -0.81599 14.7781 -16.1573 14.7781 -22.8467 GPRESSAVG: 47661500 18.7176 111.562 -17.2292 112.367 -1.66333 14.6188 -12.5313 12.786 -22.7617 TIMING: 47661500 CPU: 56862.3, 0.00842185/step Wall: 56862.3, 0.00842185/step, 5.47069 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47661500 1932.2053 10355.7479 6868.6243 84.9878 -67887.3858 -485.7944 0.0000 0.0000 22039.2564 -27092.3586 311.4479 -49131.6150 -26918.9268 309.8060 -129.8153 -103.8569 310791.5336 -1.8766 -1.9025 PRESSURE: 47662000 -174.846 143.706 189.872 143.706 -40.5445 -122.634 189.872 -122.634 -70.4681 GPRESSURE: 47662000 -239.364 215.83 179.714 103.888 199.202 -98.1706 249.646 -141.312 -222.407 PRESSAVG: 47662000 51.3717 42.5951 -29.1486 42.5951 -41.2837 -34.7078 -29.1486 -34.7078 59.4812 GPRESSAVG: 47662000 51.5075 44.6602 -29.5712 44.5788 -40.6947 -32.3228 -29.2249 -34.6347 59.4235 TIMING: 47662000 CPU: 56866.5, 0.00836938/step Wall: 56866.5, 0.00836938/step, 5.43545 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47662000 1900.1981 10327.3927 6865.0040 80.1930 -67760.1310 -625.6388 0.0000 0.0000 22222.4496 -26990.5324 314.0367 -49212.9820 -26823.3508 310.9106 -95.2861 -87.5230 310341.0569 23.1897 23.4121 PRESSURE: 47662500 222.118 22.8979 50.2469 22.8979 -47.8727 -113.152 50.2469 -113.152 -250.201 GPRESSURE: 47662500 219.49 -277.352 21.5554 -87.4297 -52.7218 -73.5343 30.9343 106.19 -243.964 PRESSAVG: 47662500 -4.71797 76.7767 59.5264 76.7767 34.9096 13.8393 59.5264 13.8393 -17.9687 GPRESSAVG: 47662500 -4.1505 79.9252 59.292 75.8711 35.4097 15.8619 59.3464 12.9275 -17.2427 TIMING: 47662500 CPU: 56870.7, 0.00838757/step Wall: 56870.7, 0.00838757/step, 5.44609 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47662500 1927.6120 10421.1489 6842.1984 85.9477 -67738.7108 -560.5600 0.0000 0.0000 22056.7314 -26965.6324 311.6948 -49022.3638 -26806.3933 312.2279 -25.3183 -25.7320 311619.7592 4.0743 4.6722 LDB: ============= START OF LOAD BALANCING ============== 56874.6 LDB: ============== END OF LOAD BALANCING =============== 56874.6 LDB: =============== DONE WITH MIGRATION ================ 56874.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56875 LDB: Largest compute 90 load 0.038598 is 13.0% of average load 0.296628 LDB: Average compute 0.010221 is 3.4% of average load 0.296628 LDB: TIME 56875 LOAD: AVG 0.296628 MAX 0.319242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56875 LOAD: AVG 0.296628 MAX 0.319242 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56875 LOAD: AVG 0.296628 MAX 0.312857 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56875 LDB: =============== DONE WITH MIGRATION ================ 56875 Info: useSync: 1 useProxySync: 0 PRESSURE: 47663000 487.925 0.681763 85.2621 0.681763 -97.805 126.029 85.2621 126.029 -523.892 GPRESSURE: 47663000 350.98 36.5086 104.57 110.022 3.83093 60.326 -114.888 -47.5692 -488.168 PRESSAVG: 47663000 -50.1423 34.479 17.2636 34.479 88.5497 2.70342 17.2636 2.70342 15.5574 GPRESSAVG: 47663000 -50.4771 34.1761 16.2182 33.9501 89.3561 0.626945 16.369 3.5267 14.9629 TIMING: 47663000 CPU: 56874.9, 0.00843166/step Wall: 56874.9, 0.00843166/step, 5.47356 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47663000 1875.4812 10384.1807 6848.6052 93.0623 -67796.9772 -591.9572 0.0000 0.0000 21923.6272 -27263.9777 309.8138 -49187.6049 -27085.1042 311.0777 -44.5908 -44.4523 309298.7041 17.9883 17.9473 PRESSURE: 47663500 -235.208 -257.008 -145.958 -257.008 247.992 228.555 -145.958 228.555 685.92 GPRESSURE: 47663500 -304.073 -94.0971 -41.4021 -4.34424 325.66 22.453 3.5492 34.1765 756.094 PRESSAVG: 47663500 -33.6812 31.2951 46.6078 31.2951 55.439 35.01 46.6078 35.01 -15.6867 GPRESSAVG: 47663500 -34.2594 29.8529 45.342 30.2841 53.5963 34.9841 46.2881 34.2522 -16.2223 TIMING: 47663500 CPU: 56879.1, 0.00844981/step Wall: 56879.1, 0.00844981/step, 5.48416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47663500 1921.9583 10400.5214 6838.7921 71.2153 -67704.4925 -731.9814 0.0000 0.0000 22091.1060 -27112.8808 312.1806 -49203.9868 -26944.3069 310.4764 232.9014 259.2269 310019.1583 2.0237 1.0382 PRESSURE: 47664000 38.1247 395.577 126.75 395.577 -186.516 -345.863 126.75 -345.863 262.518 GPRESSURE: 47664000 83.4818 219.38 233.98 49.5121 -147.444 -332.532 -126.728 -307.718 272.156 PRESSAVG: 47664000 -13.5992 10.0878 43.7204 10.0878 27.8852 4.1353 43.7204 4.1353 1.20988 GPRESSAVG: 47664000 -13.1856 12.9776 45.4146 9.84594 27.9125 5.63549 39.2712 1.21399 0.868272 TIMING: 47664000 CPU: 56883.3, 0.00841142/step Wall: 56883.3, 0.00841142/step, 5.45807 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47664000 1882.3055 10488.4688 6830.2173 83.2296 -67737.5340 -567.5529 0.0000 0.0000 22125.6284 -26895.2373 312.6684 -49020.8657 -26719.6059 311.7459 38.0423 69.3981 312453.4970 5.1653 5.1984 LDB: ============= START OF LOAD BALANCING ============== 56888.1 LDB: ============== END OF LOAD BALANCING =============== 56888.1 LDB: =============== DONE WITH MIGRATION ================ 56888.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56888.4 LDB: Largest compute 90 load 0.041527 is 14.0% of average load 0.297406 LDB: Average compute 0.010224 is 3.4% of average load 0.297406 LDB: TIME 56888.4 LOAD: AVG 0.297406 MAX 0.322014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56888.4 LOAD: AVG 0.297406 MAX 0.322014 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56888.4 LOAD: AVG 0.297406 MAX 0.313309 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56888.4 LDB: =============== DONE WITH MIGRATION ================ 56888.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47664500 170.594 47.1531 -100.031 47.1531 98.9392 220.314 -100.031 220.314 381.539 GPRESSURE: 47664500 220.839 3.33598 -162.738 107.164 240.715 287.506 33.3418 130.879 249.828 PRESSAVG: 47664500 -8.55302 25.1431 -25.8084 25.1431 -11.6356 5.94426 -25.8084 5.94426 25.504 GPRESSAVG: 47664500 -8.60943 26.1712 -25.2212 26.6064 -9.74628 4.4201 -25.4816 8.01814 26.0329 TIMING: 47664500 CPU: 56887.6, 0.00843638/step Wall: 56887.6, 0.00843638/step, 5.4731 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47664500 1866.1553 10488.9374 6807.7441 80.7784 -67669.2562 -539.1769 0.0000 0.0000 22131.6259 -26833.1920 312.7532 -48964.8180 -26649.0482 311.7589 217.0241 237.1273 311361.7351 1.7718 2.5591 WRITING COORDINATES TO DCD FILE AT STEP 47665000 WRITING COORDINATES TO RESTART FILE AT STEP 47665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47665000 106.215 -3.81903 11.9719 -3.81903 -707.679 50.9853 11.9719 50.9853 -459.035 GPRESSURE: 47665000 -3.97651 -26.0986 41.3689 147.892 -553.611 -2.01799 104.94 -115.945 -510.356 PRESSAVG: 47665000 20.708 8.37438 -30.6369 8.37438 23.654 -28.8125 -30.6369 -28.8125 -19.0012 GPRESSAVG: 47665000 20.3017 7.44649 -31.4146 9.01042 24.0065 -26.8675 -30.583 -29.0559 -18.3828 TIMING: 47665000 CPU: 56891.8, 0.00839344/step Wall: 56891.8, 0.00839344/step, 5.44408 hours remaining, 3852.328125 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: 47665000 1881.0129 10417.0731 6854.3695 87.1905 -67832.9005 -658.5007 0.0000 0.0000 22150.8865 -27100.8686 313.0254 -49251.7551 -26919.7559 311.5103 -353.4997 -355.9811 311012.2633 8.4536 8.6418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47665000 PRESSURE: 47665500 325.444 -377.259 286.985 -377.259 185.735 -183.036 286.985 -183.036 315.97 GPRESSURE: 47665500 299.055 -375.705 243.414 -305.517 154.389 -153.555 386.252 17.3848 479.655 PRESSAVG: 47665500 87.5284 20.7078 -43.4235 20.7078 -23.901 -47.2368 -43.4235 -47.2368 6.02807 GPRESSAVG: 47665500 87.5653 21.3157 -42.1666 20.0575 -23.3838 -48.4507 -41.9739 -46.5666 6.72475 TIMING: 47665500 CPU: 56896, 0.00838775/step Wall: 56896, 0.00838775/step, 5.43922 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47665500 1841.3821 10396.7727 6823.7557 79.9799 -67852.3330 -510.1528 0.0000 0.0000 22012.1137 -27208.4816 311.0643 -49220.5954 -27041.2441 310.7704 275.7163 311.0330 310308.3840 23.2185 23.6354 LDB: ============= START OF LOAD BALANCING ============== 56901.5 LDB: ============== END OF LOAD BALANCING =============== 56901.5 LDB: =============== DONE WITH MIGRATION ================ 56901.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56901.9 LDB: Largest compute 754 load 0.043728 is 14.7% of average load 0.296643 LDB: Average compute 0.010209 is 3.4% of average load 0.296643 LDB: TIME 56901.9 LOAD: AVG 0.296643 MAX 0.323029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56901.9 LOAD: AVG 0.296643 MAX 0.323029 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56901.9 LOAD: AVG 0.296643 MAX 0.3122 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56901.9 LDB: =============== DONE WITH MIGRATION ================ 56901.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47666000 146.355 66.0591 -240.334 66.0591 -355.054 41.6549 -240.334 41.6549 489.495 GPRESSURE: 47666000 206.628 142.73 -93.0586 123.214 -342.232 146.512 -243.503 -57.5362 401.666 PRESSAVG: 47666000 -25.4409 59.133 -2.05253 59.133 -19.2488 -33.3844 -2.05253 -33.3844 4.06398 GPRESSAVG: 47666000 -27.2235 59.4656 -1.62871 58.0181 -19.4866 -33.3643 -1.01146 -33.452 3.9028 TIMING: 47666000 CPU: 56900.1, 0.00836064/step Wall: 56900.1, 0.00836064/step, 5.42048 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47666000 1850.4636 10254.8284 6909.2224 83.0066 -67584.2876 -778.7573 0.0000 0.0000 21681.7202 -27583.8037 306.3953 -49265.5239 -27415.2634 308.5970 93.5986 88.6875 310562.0220 -13.5419 -14.2691 PRESSURE: 47666500 -400.862 -141.206 -103.784 -141.206 167.685 -243.672 -103.784 -243.672 -454.344 GPRESSURE: 47666500 -332.532 -132.674 38.4451 -96.6325 83.4178 -291.787 50.0895 -262.057 -352.015 PRESSAVG: 47666500 9.54256 10.8579 -34.7326 10.8579 3.88988 6.07073 -34.7326 6.07073 15.2522 GPRESSAVG: 47666500 10.5309 10.0613 -35.1593 12.9884 2.41101 6.35982 -34.7585 5.6418 14.5388 TIMING: 47666500 CPU: 56904.3, 0.00832957/step Wall: 56904.3, 0.00832957/step, 5.39918 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47666500 1870.5309 10251.5272 6844.2646 84.9293 -68033.9084 -662.3304 0.0000 0.0000 22049.5486 -27595.4382 311.5933 -49644.9869 -27415.5956 307.9283 -229.1737 -200.3763 309702.5477 9.5615 9.1602 PRESSURE: 47667000 184.722 164.522 259.76 164.522 404.63 332.571 259.76 332.571 851.001 GPRESSURE: 47667000 239.969 217.508 249.81 109.666 362.353 432.783 320.656 445.302 803.421 PRESSAVG: 47667000 0.0838283 -15.9287 -3.68508 -15.9287 30.0512 -57.9064 -3.68508 -57.9064 -2.4286 GPRESSAVG: 47667000 0.40791 -14.9713 -3.75964 -16.9524 30.114 -59.6851 -4.82134 -57.0982 -2.31626 TIMING: 47667000 CPU: 56908.5, 0.00841474/step Wall: 56908.5, 0.00841474/step, 5.45322 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47667000 1873.3840 10371.6553 6907.9566 86.7557 -68095.2154 -502.6682 0.0000 0.0000 21801.0860 -27557.0461 308.0822 -49358.1321 -27384.4764 308.9539 480.1179 468.5812 310036.3071 9.2355 9.4019 PRESSURE: 47667500 -709.356 -198.535 -205.771 -198.535 -175.549 -459.108 -205.771 -459.108 -391.716 GPRESSURE: 47667500 -624.889 -264.713 -357.015 -254.909 -241.041 -300.075 193.525 -385.034 -278.561 PRESSAVG: 47667500 39.2824 31.9973 -20.8622 31.9973 -61.8721 -60.4233 -20.8622 -60.4233 23.7991 GPRESSAVG: 47667500 38.6624 31.2533 -22.4804 32.8252 -64.5478 -58.4745 -19.1672 -60.6018 26.0205 TIMING: 47667500 CPU: 56912.7, 0.00835792/step Wall: 56912.7, 0.00835792/step, 5.41523 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47667500 1912.2717 10169.4986 6794.7815 83.8741 -67737.5684 -757.1012 0.0000 0.0000 21902.3249 -27631.9188 309.5128 -49534.2437 -27466.4246 308.1988 -425.5404 -381.4970 311544.0923 0.4031 0.0450 LDB: ============= START OF LOAD BALANCING ============== 56914.9 LDB: ============== END OF LOAD BALANCING =============== 56914.9 LDB: =============== DONE WITH MIGRATION ================ 56914.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56915.3 LDB: Largest compute 754 load 0.042030 is 14.1% of average load 0.298111 LDB: Average compute 0.010200 is 3.4% of average load 0.298111 LDB: TIME 56915.3 LOAD: AVG 0.298111 MAX 0.315629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56915.3 LOAD: AVG 0.298111 MAX 0.315629 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56915.3 LOAD: AVG 0.298111 MAX 0.314363 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56915.3 LDB: =============== DONE WITH MIGRATION ================ 56915.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47668000 161.872 315.814 -113.374 315.814 -178.503 -202.76 -113.374 -202.76 -229.663 GPRESSURE: 47668000 204.623 276.546 4.28913 312.224 -150.802 -243.575 64.4938 -166.48 -311.67 PRESSAVG: 47668000 -3.81687 57.5601 -40.0335 57.5601 -7.38264 -35.3447 -40.0335 -35.3447 -0.0100815 GPRESSAVG: 47668000 -3.96422 57.7406 -38.6649 57.4686 -6.55321 -36.2369 -40.201 -35.4468 -1.54167 TIMING: 47668000 CPU: 56916.9, 0.00843649/step Wall: 56916.9, 0.00843649/step, 5.46497 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47668000 1855.6761 10315.3229 6810.4263 88.1815 -67794.7732 -619.8592 0.0000 0.0000 22045.6724 -27299.3531 311.5385 -49345.0255 -27118.5613 310.0113 -82.0978 -85.9498 311681.7622 -3.7365 -4.0197 PRESSURE: 47668500 -70.035 -348.251 405.919 -348.251 -548.017 340.737 405.919 340.737 -175.794 GPRESSURE: 47668500 -120.053 -154.578 456.729 -263.338 -448.149 233.955 164.81 601.254 -175.859 PRESSAVG: 47668500 -0.703297 -10.7504 6.69414 -10.7504 27.5093 -38.5826 6.69414 -38.5826 46.8458 GPRESSAVG: 47668500 -0.75021 -12.1157 7.24731 -9.82723 28.0621 -39.3055 6.67013 -38.0208 45.6743 TIMING: 47668500 CPU: 56921.1, 0.00844712/step Wall: 56921.1, 0.00844712/step, 5.47068 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47668500 1886.7246 10326.2817 6885.0191 69.5685 -67748.9330 -706.4814 0.0000 0.0000 21912.0024 -27375.8181 309.6496 -49287.8205 -27192.6842 310.1794 -264.6155 -248.0202 309706.8067 24.5506 24.3287 PRESSURE: 47669000 56.7131 -258.927 279.081 -258.927 9.70262 6.32847 279.081 6.32847 -673.574 GPRESSURE: 47669000 45.6121 -456.77 265.667 -142.692 21.3895 27.1655 235.061 -35.8309 -699.744 PRESSAVG: 47669000 -15.0649 -17.8844 39.3371 -17.8844 14.4201 -4.34873 39.3371 -4.34873 39.4332 GPRESSAVG: 47669000 -16.5432 -18.8764 39.1897 -17.9335 15.8756 -3.5288 37.9454 -4.06823 38.9553 TIMING: 47669000 CPU: 56925.3, 0.00838163/step Wall: 56925.3, 0.00838162/step, 5.4271 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47669000 1919.7366 10251.5745 6808.2796 74.2216 -67581.7900 -671.6352 0.0000 0.0000 22062.5445 -27137.0684 311.7770 -49199.6129 -26953.9387 310.8723 -202.3861 -210.9143 311840.8751 12.9294 12.7626 LDB: ============= START OF LOAD BALANCING ============== 56928.4 LDB: ============== END OF LOAD BALANCING =============== 56928.4 LDB: =============== DONE WITH MIGRATION ================ 56928.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56928.7 LDB: Largest compute 754 load 0.044386 is 14.9% of average load 0.297337 LDB: Average compute 0.010194 is 3.4% of average load 0.297337 LDB: TIME 56928.7 LOAD: AVG 0.297337 MAX 0.31788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56928.7 LOAD: AVG 0.297337 MAX 0.31788 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56928.7 LOAD: AVG 0.297337 MAX 0.312407 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56928.7 LDB: =============== DONE WITH MIGRATION ================ 56928.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47669500 -207.362 127.14 -216.932 127.14 -288.506 -112.793 -216.932 -112.793 108.035 GPRESSURE: 47669500 -123.701 172.016 -232.789 209.853 -428.059 -112.683 -277.802 -184.636 196.559 PRESSAVG: 47669500 -13.0877 -6.85557 -17.9283 -6.85557 45.9322 56.5804 -17.9283 56.5804 -11.997 GPRESSAVG: 47669500 -15.1253 -6.62215 -19.1673 -8.15375 46.8015 56.4959 -19.7854 59.7284 -10.3955 TIMING: 47669500 CPU: 56929.5, 0.00840062/step Wall: 56929.5, 0.00840062/step, 5.43824 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47669500 1883.8038 10356.6966 6814.8748 83.9880 -67868.0677 -555.2118 0.0000 0.0000 22267.7709 -27016.1455 314.6771 -49283.9163 -26845.7889 310.9425 -129.2780 -118.4003 310515.8577 6.9492 7.0936 WRITING COORDINATES TO DCD FILE AT STEP 47670000 WRITING COORDINATES TO RESTART FILE AT STEP 47670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47670000 -299.511 -121.908 48.0213 -121.908 -506.168 -171.595 48.0213 -171.595 -436.929 GPRESSURE: 47670000 -257.333 -114.053 45.3104 -120.523 -596.788 -20.1285 105.56 -130.501 -335.465 PRESSAVG: 47670000 111.393 104.774 -0.571371 104.774 -96.3361 50.3505 -0.571371 50.3505 12.2925 GPRESSAVG: 47670000 110.798 107.697 0.656795 105.051 -95.3169 50.1508 -0.976508 48.6556 13.5539 TIMING: 47670000 CPU: 56933.7, 0.0084033/step Wall: 56933.7, 0.0084033/step, 5.43881 hours remaining, 3852.328125 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: 47670000 1889.9901 10387.1377 6895.7360 79.8830 -67386.5841 -830.8804 0.0000 0.0000 21976.6564 -26988.0613 310.5632 -48964.7177 -26819.3778 311.3650 -414.2027 -396.5284 312007.8570 9.1163 9.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47670000 PRESSURE: 47670500 -52.9084 -107.237 -127.647 -107.237 307.173 117.09 -127.647 117.09 153.661 GPRESSURE: 47670500 -129.955 54.055 -205.697 -158.138 294.005 61.5761 106.709 91.0709 219.149 PRESSAVG: 47670500 45.9494 80.2207 30.678 80.2207 -75.9584 -0.155534 30.678 -0.155533 -4.25536 GPRESSAVG: 47670500 44.3461 78.1291 29.0483 78.9741 -74.7048 -0.281145 32.7068 -1.00486 -5.08601 TIMING: 47670500 CPU: 56937.9, 0.00843179/step Wall: 56937.9, 0.00843179/step, 5.45607 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47670500 1903.2803 10451.3354 6904.9001 74.6955 -67948.9884 -524.8415 0.0000 0.0000 22084.8858 -27054.7328 312.0927 -49139.6187 -26888.2925 311.4276 135.9752 127.7333 311470.4447 -11.4214 -11.8149 LDB: ============= START OF LOAD BALANCING ============== 56941.8 LDB: ============== END OF LOAD BALANCING =============== 56941.8 LDB: =============== DONE WITH MIGRATION ================ 56941.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56942.2 LDB: Largest compute 754 load 0.044325 is 14.9% of average load 0.297095 LDB: Average compute 0.010215 is 3.4% of average load 0.297095 LDB: TIME 56942.2 LOAD: AVG 0.297095 MAX 0.323613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56942.2 LOAD: AVG 0.297095 MAX 0.323613 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56942.2 LOAD: AVG 0.297095 MAX 0.311982 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56942.2 LDB: =============== DONE WITH MIGRATION ================ 56942.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47671000 -423.688 62.2117 60.3704 62.2117 -312.434 19.2753 60.3704 19.2753 -633.505 GPRESSURE: 47671000 -460.527 130.28 165.019 -128.044 -344.052 -7.68226 81.5371 8.48912 -559.233 PRESSAVG: 47671000 16.5622 50.8462 1.1868 50.8462 21.5187 36.2827 1.1868 36.2827 0.465535 GPRESSAVG: 47671000 17.7935 50.6008 -0.123001 51.5106 20.5763 33.6137 0.349962 36.2279 0.453155 TIMING: 47671000 CPU: 56942.1, 0.00839582/step Wall: 56942.1, 0.00839582/step, 5.43163 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47671000 1883.6529 10437.4404 6862.1182 75.1478 -67635.8748 -630.8487 0.0000 0.0000 21837.6507 -27170.7136 308.5989 -49008.3643 -27003.9891 309.9181 -456.5422 -454.6040 313193.9154 12.8488 12.9410 PRESSURE: 47671500 -21.1071 92.6928 -35.5808 92.6928 -396.127 586.196 -35.5808 586.196 -85.388 GPRESSURE: 47671500 -101.08 -36.1454 -113.325 223.333 -513.368 527.687 65.9493 477.18 234.934 PRESSAVG: 47671500 3.69789 6.54881 -68.5495 6.54881 -17.6448 -27.4321 -68.5495 -27.4321 -29.5288 GPRESSAVG: 47671500 3.69649 6.44431 -66.4056 9.25251 -18.7988 -28.3414 -69.547 -27.3742 -30.4428 TIMING: 47671500 CPU: 56946.3, 0.00835371/step Wall: 56946.3, 0.00835371/step, 5.40322 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47671500 1895.3845 10473.9232 6883.5808 78.1369 -67841.3940 -384.9397 0.0000 0.0000 21947.1428 -26948.1655 310.1462 -48895.3083 -26780.3512 310.8597 -167.5408 -126.5048 312442.3735 -14.4919 -15.1817 PRESSURE: 47672000 -336.397 -124.771 -232.109 -124.771 -259.4 207.072 -232.109 207.072 -125.011 GPRESSURE: 47672000 -372.889 84.2098 -94.7663 14.7567 -100.984 255.786 -260.529 252.65 -214.731 PRESSAVG: 47672000 -19.2186 46.6616 10.3874 46.6616 -21.149 -7.51973 10.3874 -7.51973 18.6977 GPRESSAVG: 47672000 -19.2518 44.5072 11.0467 44.781 -19.881 -6.11166 9.88973 -5.39473 19.6315 TIMING: 47672000 CPU: 56950.5, 0.00839293/step Wall: 56950.5, 0.00839293/step, 5.42743 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47672000 1896.6711 10276.4169 6893.9872 80.2841 -67759.2329 -643.2809 0.0000 0.0000 21915.7851 -27339.3693 309.7030 -49255.1545 -27173.9922 310.1874 -240.2689 -229.5344 312037.0188 -7.2233 -6.5005 LDB: ============= START OF LOAD BALANCING ============== 56955.3 LDB: ============== END OF LOAD BALANCING =============== 56955.3 LDB: =============== DONE WITH MIGRATION ================ 56955.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56955.6 LDB: Largest compute 754 load 0.044770 is 15.1% of average load 0.297046 LDB: Average compute 0.010218 is 3.4% of average load 0.297046 LDB: TIME 56955.6 LOAD: AVG 0.297046 MAX 0.325076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56955.6 LOAD: AVG 0.297046 MAX 0.325076 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56955.6 LOAD: AVG 0.297046 MAX 0.312797 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56955.6 LDB: =============== DONE WITH MIGRATION ================ 56955.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47672500 -209.515 158.619 133.997 158.619 -233.446 -176.076 133.997 -176.076 -40.2702 GPRESSURE: 47672500 6.28565 196.38 87.4978 202.234 -319.369 -200.405 -60.4452 95.2722 -92.7238 PRESSAVG: 47672500 -42.8864 50.3578 10.5122 50.3578 30.8235 30.8167 10.5122 30.8167 11.1437 GPRESSAVG: 47672500 -42.9117 50.1755 9.44198 49.1404 29.2648 31.4597 10.1343 29.8224 11.7834 TIMING: 47672500 CPU: 56954.7, 0.0084209/step Wall: 56954.7, 0.0084209/step, 5.44434 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47672500 1899.3719 10204.6509 6854.2923 70.9913 -67888.2757 -470.5078 0.0000 0.0000 21798.7843 -27530.6929 308.0496 -49329.4771 -27353.5214 308.5403 -161.0770 -135.2689 311134.7846 -0.3064 -0.6212 PRESSURE: 47673000 -756.103 332.566 -10.975 332.566 -783.18 227.141 -10.975 227.141 -584.755 GPRESSURE: 47673000 -859.748 155.637 -176.387 284.532 -603.687 239.641 55.8947 127.932 -572.725 PRESSAVG: 47673000 51.1183 41.0479 -75.1924 41.0479 -71.1468 50.2231 -75.1924 50.2231 1.94091 GPRESSAVG: 47673000 50.9713 42.1073 -75.7222 42.8439 -68.9125 49.6016 -74.0754 51.7933 2.27146 TIMING: 47673000 CPU: 56958.9, 0.00834566/step Wall: 56958.9, 0.00834566/step, 5.39454 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47673000 1882.5773 10241.4218 6913.9266 85.5899 -67682.3467 -714.9873 0.0000 0.0000 22027.8062 -27246.0122 311.2861 -49273.8184 -27085.9206 309.4377 -708.0126 -678.7202 312280.7112 -6.0292 -5.2232 PRESSURE: 47673500 801.565 -75.2567 122.612 -75.2567 -305.936 -273.729 122.612 -273.729 202.598 GPRESSURE: 47673500 783.187 -231.99 -69.4499 -227.862 -259.435 -309.802 95.0651 -341.728 241.487 PRESSAVG: 47673500 16.549 17.9467 -105.266 17.9467 21.7441 -1.00143 -105.266 -1.00143 -5.77535 GPRESSAVG: 47673500 17.3097 18.5602 -106.5 17.184 23.8052 -0.995513 -105.5 -1.46682 -4.1442 TIMING: 47673500 CPU: 56963.1, 0.00836506/step Wall: 56963.1, 0.00836506/step, 5.40592 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47673500 1918.2255 10347.4204 6846.2842 77.9471 -67774.5193 -624.9004 0.0000 0.0000 21963.3461 -27246.1963 310.3751 -49209.5424 -27075.2102 310.4088 232.7422 255.0800 312130.3851 10.8393 12.3236 LDB: ============= START OF LOAD BALANCING ============== 56968.6 LDB: ============== END OF LOAD BALANCING =============== 56968.6 LDB: =============== DONE WITH MIGRATION ================ 56968.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56969 LDB: Largest compute 134 load 0.042158 is 14.2% of average load 0.297067 LDB: Average compute 0.010223 is 3.4% of average load 0.297067 LDB: TIME 56969 LOAD: AVG 0.297067 MAX 0.319128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56969 LOAD: AVG 0.297067 MAX 0.319128 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56969 LOAD: AVG 0.297067 MAX 0.312542 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56969 LDB: =============== DONE WITH MIGRATION ================ 56969 Info: useSync: 1 useProxySync: 0 PRESSURE: 47674000 -351.436 257.619 -247.455 257.619 -468.67 132.075 -247.455 132.075 -463.312 GPRESSURE: 47674000 -256.063 76.0981 -268.647 252.126 -571.409 67.3078 -331.999 325.68 -348.676 PRESSAVG: 47674000 23.7874 38.9739 10.3811 38.9739 2.7672 -15.5292 10.3811 -15.5292 -0.48181 GPRESSAVG: 47674000 24.5318 38.706 10.1113 40.0747 1.83592 -14.958 11.0412 -16.4693 -0.260181 TIMING: 47674000 CPU: 56967.3, 0.00837903/step Wall: 56967.3, 0.00837903/step, 5.41379 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47674000 1931.5471 10380.7682 6836.4882 97.3439 -67985.9037 -639.4719 0.0000 0.0000 21910.0099 -27469.2183 309.6214 -49379.2282 -27293.4324 310.5302 -427.8062 -392.0493 310350.5885 8.6909 8.7025 PRESSURE: 47674500 511.293 238.001 -79.0167 238.001 465.126 155.308 -79.0167 155.308 177.482 GPRESSURE: 47674500 552.561 50.4078 86.3285 263.966 435.692 -36.7439 -147.211 -40.1082 116.223 PRESSAVG: 47674500 48.1154 18.089 -8.36 18.089 -50.3568 45.9698 -8.36 45.9698 -4.79086 GPRESSAVG: 47674500 45.7389 20.9532 -7.20898 19.0696 -49.178 43.8958 -8.54626 47.0593 -3.61337 TIMING: 47674500 CPU: 56971.5, 0.00840656/step Wall: 56971.5, 0.00840656/step, 5.4304 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47674500 1793.2076 10418.7002 6876.6024 92.9580 -67995.3392 -586.8304 0.0000 0.0000 21929.0885 -27471.6130 309.8910 -49400.7015 -27295.5876 309.4465 384.6336 368.1588 309401.8504 -2.3441 -2.3508 WRITING COORDINATES TO DCD FILE AT STEP 47675000 WRITING COORDINATES TO RESTART FILE AT STEP 47675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47675000 -171.908 405.989 -231.167 405.989 237.637 -13.7218 -231.167 -13.7218 -407.407 GPRESSURE: 47675000 -153.775 197.442 -88.8912 87.051 224.528 -176.198 -213.85 46.3385 -416.848 PRESSAVG: 47675000 41.7176 97.4422 6.54319 97.4422 4.55496 -1.2751 6.54319 -1.2751 8.53664 GPRESSAVG: 47675000 43.3863 96.6348 8.31267 96.509 4.51841 -0.811351 8.82705 -2.58743 6.76595 TIMING: 47675000 CPU: 56975.7, 0.00844525/step Wall: 56975.7, 0.00844525/step, 5.45422 hours remaining, 3852.328125 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: 47675000 1803.0345 10424.9771 6821.4715 92.9662 -67580.3705 -750.8679 0.0000 0.0000 21795.4664 -27393.3226 308.0027 -49188.7890 -27226.7799 310.0376 -113.8923 -115.3651 311466.5157 18.2697 18.2236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47675000 PRESSURE: 47675500 457.884 34.6063 216.765 34.6063 331.601 -178.83 216.765 -178.83 56.0272 GPRESSURE: 47675500 428.046 106.761 208.016 -3.28578 413.131 -145.472 136.014 -122.019 66.3501 PRESSAVG: 47675500 49.7956 59.9789 27.2413 59.9789 -18.8198 -39.6172 27.2413 -39.6172 7.07249 GPRESSAVG: 47675500 47.4117 59.8619 24.2766 62.0725 -16.05 -39.2037 26.7545 -40.267 7.53695 TIMING: 47675500 CPU: 56979.9, 0.00835873/step Wall: 56979.9, 0.00835873/step, 5.39718 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47675500 1839.6788 10424.3254 6860.4149 73.4613 -67683.0085 -498.5124 0.0000 0.0000 21769.6011 -27214.0394 307.6372 -48983.6405 -27042.3274 309.5357 281.8375 302.5089 311928.0960 12.6827 12.9662 LDB: ============= START OF LOAD BALANCING ============== 56982.1 LDB: ============== END OF LOAD BALANCING =============== 56982.1 LDB: =============== DONE WITH MIGRATION ================ 56982.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56982.4 LDB: Largest compute 952 load 0.044034 is 14.9% of average load 0.295822 LDB: Average compute 0.010171 is 3.4% of average load 0.295822 LDB: TIME 56982.4 LOAD: AVG 0.295822 MAX 0.321864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56982.4 LOAD: AVG 0.295822 MAX 0.321864 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56982.4 LOAD: AVG 0.295822 MAX 0.311603 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56982.4 LDB: =============== DONE WITH MIGRATION ================ 56982.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47676000 316.208 340.581 25.2101 340.581 418.243 8.77083 25.2101 8.77083 363.7 GPRESSURE: 47676000 205.872 344.45 253.847 202.297 460.093 95.2952 -177.959 -196.275 399.158 PRESSAVG: 47676000 4.04273 43.8595 76.9703 43.8595 -32.5815 -70.6682 76.9703 -70.6682 17.2094 GPRESSAVG: 47676000 2.60974 44.8017 76.954 43.3177 -33.0079 -67.8978 78.376 -71.1858 17.6246 TIMING: 47676000 CPU: 56984, 0.00836597/step Wall: 56984, 0.00836597/step, 5.4007 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47676000 1851.0345 10438.7458 6845.5283 82.4493 -68174.0207 -468.2627 0.0000 0.0000 21891.4120 -27533.1134 309.3586 -49424.5255 -27367.0256 309.5859 366.0502 355.0410 309984.9039 -3.7765 -4.2579 PRESSURE: 47676500 271.35 -251.449 -82.5404 -251.449 294.021 -5.24491 -82.5404 -5.24491 25.7524 GPRESSURE: 47676500 364.04 -436.983 -90.9064 -225.308 390.42 20.8186 -76.5358 -32.1368 -64.3927 PRESSAVG: 47676500 -25.8621 22.7382 8.07116 22.7382 -0.143321 6.73264 8.07116 6.73264 17.5249 GPRESSAVG: 47676500 -24.0109 22.5181 9.06178 22.0443 0.896332 3.91125 8.79947 10.7991 17.8967 TIMING: 47676500 CPU: 56988.2, 0.00836113/step Wall: 56988.2, 0.00836113/step, 5.39641 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47676500 1874.7456 10432.9703 6926.1180 71.2666 -67852.0504 -568.9371 0.0000 0.0000 21831.9943 -27283.8928 308.5189 -49115.8871 -27117.1035 309.7254 197.0412 230.0225 311174.8060 -2.8268 -1.7393 PRESSURE: 47677000 -337.223 -219.062 293.223 -219.062 13.1506 -107.11 293.223 -107.11 652.561 GPRESSURE: 47677000 -294.326 -176.3 397.92 -326.621 -58.8306 -190.497 156.816 140.232 616.382 PRESSAVG: 47677000 -19.8018 30.2265 16.3373 30.2265 -52.4931 37.4675 16.3373 37.4675 -26.8721 GPRESSAVG: 47677000 -19.2065 28.9059 16.4065 29.8389 -51.1243 37.9897 17.872 37.6053 -29.3592 TIMING: 47677000 CPU: 56992.4, 0.0083504/step Wall: 56992.4, 0.0083504/step, 5.38833 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47677000 1839.8304 10342.8806 6894.9764 85.2349 -67810.3253 -546.9535 0.0000 0.0000 21751.2771 -27443.0794 307.3783 -49194.3565 -27277.9441 308.9424 109.4964 87.7417 311861.1032 -33.0557 -33.2300 LDB: ============= START OF LOAD BALANCING ============== 56995.5 LDB: ============== END OF LOAD BALANCING =============== 56995.5 LDB: =============== DONE WITH MIGRATION ================ 56995.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56995.8 LDB: Largest compute 754 load 0.040688 is 13.7% of average load 0.296946 LDB: Average compute 0.010212 is 3.4% of average load 0.296946 LDB: TIME 56995.8 LOAD: AVG 0.296946 MAX 0.315113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 56995.8 LOAD: AVG 0.296946 MAX 0.315113 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 56995.8 LOAD: AVG 0.296946 MAX 0.313166 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 56995.8 LDB: =============== DONE WITH MIGRATION ================ 56995.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47677500 -97.4442 -62.2591 602.541 -62.2591 -255.62 -268.387 602.541 -268.387 -362.07 GPRESSURE: 47677500 -100.192 -86.9949 376.299 -174.049 -204.179 -180.59 508.755 -214.956 -370.244 PRESSAVG: 47677500 -11.0081 57.3696 26.9712 57.3696 -33.3941 -22.637 26.9712 -22.637 9.01695 GPRESSAVG: 47677500 -12.1512 57.1345 26.6132 57.812 -35.3862 -23.4195 29.3907 -23.7949 8.82708 TIMING: 47677500 CPU: 56996.6, 0.00838118/step Wall: 56996.6, 0.00838118/step, 5.40702 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47677500 1875.7005 10407.1329 6850.3961 91.1721 -67894.3259 -534.7417 0.0000 0.0000 21891.2576 -27313.4082 309.3564 -49204.6659 -27148.9744 309.1683 -238.3779 -224.8716 311749.3628 -11.7951 -12.9034 PRESSURE: 47678000 -213.873 -28.5027 365.582 -28.5027 327.618 -126.999 365.582 -126.999 233.773 GPRESSURE: 47678000 -107.657 44.5915 218.813 -38.8426 163.161 -198.852 183.447 -98.3783 304.313 PRESSAVG: 47678000 -74.1806 -15.3694 52.5717 -15.3694 37.8963 -42.3172 52.5717 -42.3172 -1.73534 GPRESSAVG: 47678000 -72.7513 -14.2142 52.6431 -13.3595 38.8874 -42.6579 51.4999 -42.3065 -1.14122 TIMING: 47678000 CPU: 57000.8, 0.00836961/step Wall: 57000.8, 0.00836961/step, 5.3984 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47678000 1850.3281 10221.1180 6922.9928 85.9679 -67870.3045 -501.4450 0.0000 0.0000 21954.5595 -27336.7832 310.2510 -49291.3427 -27158.5846 308.9157 115.8391 119.9389 312251.5952 -12.6732 -11.6684 PRESSURE: 47678500 -284.749 483.527 66.247 483.527 544.632 -104.185 66.247 -104.185 -204.99 GPRESSURE: 47678500 -266.676 453.904 -6.47961 368.922 554.784 0.429451 291.13 -217.023 -199.62 PRESSAVG: 47678500 -62.5094 46.3711 18.9483 46.3711 83.6849 -31.8577 18.9483 -31.8577 -7.30387 GPRESSAVG: 47678500 -62.1088 45.1913 19.3691 46.4159 83.1352 -31.2917 16.1266 -33.3388 -7.57611 TIMING: 47678500 CPU: 57005, 0.00841276/step Wall: 57005, 0.00841276/step, 5.42506 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47678500 1828.4358 10391.9684 6831.1614 69.1170 -67855.6697 -539.3480 0.0000 0.0000 22131.8287 -27142.5064 312.7560 -49274.3351 -26969.3285 310.2004 18.2981 29.4960 310907.7294 4.6239 4.4834 LDB: ============= START OF LOAD BALANCING ============== 57008.9 LDB: ============== END OF LOAD BALANCING =============== 57008.9 LDB: =============== DONE WITH MIGRATION ================ 57008.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57009.2 LDB: Largest compute 952 load 0.043943 is 14.8% of average load 0.296212 LDB: Average compute 0.010190 is 3.4% of average load 0.296212 LDB: TIME 57009.2 LOAD: AVG 0.296212 MAX 0.318678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57009.2 LOAD: AVG 0.296212 MAX 0.318678 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57009.2 LOAD: AVG 0.296212 MAX 0.311879 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57009.2 LDB: =============== DONE WITH MIGRATION ================ 57009.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47679000 297.617 498.488 43.8826 498.488 -104.265 46.9337 43.8826 46.9337 -558.696 GPRESSURE: 47679000 198.796 347.172 38.6449 447.166 -15.1485 210.19 17.1805 144.398 -506.955 PRESSAVG: 47679000 -26.7668 53.2936 78.8909 53.2936 -18.0408 -58.6007 78.8909 -58.6007 -16.1921 GPRESSAVG: 47679000 -24.779 53.9079 77.0788 51.9357 -15.9366 -56.0479 80.7201 -58.5344 -16.1785 TIMING: 47679000 CPU: 57009.2, 0.00838241/step Wall: 57009.2, 0.00838241/step, 5.40433 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47679000 1909.8687 10287.0036 6874.4948 78.7798 -67751.7525 -601.4622 0.0000 0.0000 21876.4687 -27326.5991 309.1474 -49203.0678 -27147.3830 309.9504 -121.7815 -107.7691 310896.8549 -20.3332 -18.9647 PRESSURE: 47679500 156.338 153.432 -134.762 153.432 358.569 476.799 -134.762 476.799 262.838 GPRESSURE: 47679500 185.903 135.501 -56.2021 114.532 321.248 381.59 -10.0517 371.272 346.025 PRESSAVG: 47679500 25.9284 13.6882 -8.30262 13.6882 18.471 -1.64014 -8.30262 -1.64014 14.3855 GPRESSAVG: 47679500 26.961 13.7119 -8.33225 15.1911 19.0999 -2.94818 -9.51045 -3.27324 15.7529 TIMING: 47679500 CPU: 57013.4, 0.00842086/step Wall: 57013.4, 0.00842086/step, 5.42795 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47679500 1893.7924 10354.2344 6851.2475 76.9384 -67971.7260 -486.1724 0.0000 0.0000 21913.7763 -27367.9096 309.6746 -49281.6858 -27204.3802 308.8719 259.2484 284.3920 310136.0942 19.5950 20.6046 WRITING COORDINATES TO DCD FILE AT STEP 47680000 WRITING COORDINATES TO RESTART FILE AT STEP 47680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47680000 96.8698 -69.7504 148.794 -69.7504 -763.322 33.0388 148.794 33.0388 -102.109 GPRESSURE: 47680000 -49.9116 -117.159 241.9 -104.625 -579.602 152.951 53.9322 -33.2943 -104.995 PRESSAVG: 47680000 11.8272 2.04971 20.2502 2.04971 19.0523 64.8967 20.2502 64.8967 26.8017 GPRESSAVG: 47680000 11.2666 4.29912 20.3 2.54282 22.2974 63.4164 17.4197 64.5851 25.138 TIMING: 47680000 CPU: 57017.6, 0.00843325/step Wall: 57017.6, 0.00843325/step, 5.43476 hours remaining, 3852.328125 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: 47680000 1865.8169 10292.7077 6867.5302 87.3857 -67974.6970 -616.0555 0.0000 0.0000 21823.8620 -27653.4498 308.4040 -49477.3119 -27475.5602 308.0071 -256.1870 -244.8360 310194.1277 19.2271 19.5673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47680000 LDB: ============= START OF LOAD BALANCING ============== 57022.4 LDB: ============== END OF LOAD BALANCING =============== 57022.4 LDB: =============== DONE WITH MIGRATION ================ 57022.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57022.7 LDB: Largest compute 754 load 0.041581 is 14.0% of average load 0.297192 LDB: Average compute 0.010215 is 3.4% of average load 0.297192 LDB: TIME 57022.7 LOAD: AVG 0.297192 MAX 0.319755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57022.7 LOAD: AVG 0.297192 MAX 0.319755 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57022.7 LOAD: AVG 0.297192 MAX 0.313203 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57022.7 LDB: =============== DONE WITH MIGRATION ================ 57022.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47680500 -440.583 -480.307 -212.409 -480.307 -155.702 -148.924 -212.409 -148.924 260.474 GPRESSURE: 47680500 -506.86 -363.807 -169.346 -248.884 -135.101 -0.717103 -188.555 -185.723 287.789 PRESSAVG: 47680500 37.648 -21.2766 1.88778 -21.2766 -30.7277 28.5779 1.88778 28.5779 17.849 GPRESSAVG: 47680500 37.5209 -21.4475 2.70603 -20.6426 -32.0818 27.455 2.82453 32.413 18.5009 TIMING: 47680500 CPU: 57021.8, 0.0084397/step Wall: 57021.8, 0.0084397/step, 5.43775 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47680500 1861.4749 10262.0984 6809.4219 84.6346 -67828.6327 -679.6292 0.0000 0.0000 21842.9634 -27647.6685 308.6739 -49490.6320 -27477.0569 308.0720 -111.9371 -118.0574 310838.7456 8.2564 7.9800 PRESSURE: 47681000 -188.316 32.6841 -78.9658 32.6841 417.452 151.887 -78.9658 151.887 211.64 GPRESSURE: 47681000 -199.105 28.0844 -155.37 -18.1259 465.883 -154.668 -141.917 59.9306 217.621 PRESSAVG: 47681000 41.5502 -30.3086 -30.8559 -30.3086 -5.0189 -78.0239 -30.8559 -78.0239 0.360111 GPRESSAVG: 47681000 42.441 -31.1485 -30.9599 -29.5445 -6.02239 -78.0184 -29.4938 -78.901 -1.04888 TIMING: 47681000 CPU: 57026, 0.00844466/step Wall: 57026, 0.00844466/step, 5.43977 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47681000 1836.8474 10401.3638 6901.7362 80.7716 -67487.7363 -795.5734 0.0000 0.0000 21821.7194 -27240.8713 308.3737 -49062.5907 -27072.4630 308.5996 146.9254 161.4660 310803.0994 12.2971 11.7899 PRESSURE: 47681500 -117.626 -68.6285 -187.896 -68.6285 182.27 442.537 -187.896 442.537 556.299 GPRESSURE: 47681500 -151.421 -227.152 -250.496 93.9964 124.842 505.789 -329.395 119.931 633.934 PRESSAVG: 47681500 -5.83068 -28.9264 -29.3529 -28.9264 6.78529 3.0376 -29.3529 3.0376 18.7203 GPRESSAVG: 47681500 -6.47124 -28.5142 -30.2788 -29.1421 6.65065 4.13554 -30.7272 4.17992 18.2822 TIMING: 47681500 CPU: 57030.3, 0.00844573/step Wall: 57030.3, 0.00844573/step, 5.43928 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47681500 1846.9510 10393.7073 6866.6571 80.7896 -67715.3243 -624.5615 0.0000 0.0000 21716.0993 -27435.6816 306.8812 -49151.7809 -27272.0381 309.6288 206.9812 202.4515 310063.6177 6.5583 6.1539 LDB: ============= START OF LOAD BALANCING ============== 57035.8 LDB: ============== END OF LOAD BALANCING =============== 57035.8 LDB: =============== DONE WITH MIGRATION ================ 57035.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57036.2 LDB: Largest compute 952 load 0.044742 is 15.1% of average load 0.296421 LDB: Average compute 0.010203 is 3.4% of average load 0.296421 LDB: TIME 57036.2 LOAD: AVG 0.296421 MAX 0.319091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57036.2 LOAD: AVG 0.296421 MAX 0.319091 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57036.2 LOAD: AVG 0.296421 MAX 0.312082 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57036.2 LDB: =============== DONE WITH MIGRATION ================ 57036.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47682000 -388.662 -249.674 -92.4072 -249.674 73.2668 553.78 -92.4072 553.78 121.396 GPRESSURE: 47682000 -106.372 -249.102 -172.327 -148.625 36.4241 673.297 -62.3947 430.257 3.92442 PRESSAVG: 47682000 -14.2097 3.45402 26.1169 3.45402 12.2208 38.4287 26.1169 38.4287 9.46406 GPRESSAVG: 47682000 -14.1986 4.60019 25.2192 4.95201 12.8485 38.3334 26.9767 38.6872 10.1542 TIMING: 47682000 CPU: 57034.5, 0.00838714/step Wall: 57034.5, 0.00838714/step, 5.40038 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47682000 1940.5350 10400.6738 6901.2143 85.6809 -68091.5152 -338.5212 0.0000 0.0000 21774.8905 -27327.0419 307.7120 -49101.9324 -27152.6487 310.1428 -64.6666 -22.0077 312908.2703 2.4917 2.9347 PRESSURE: 47682500 -301.955 -69.7633 166.671 -69.7633 -280.256 28.8967 166.671 28.8967 -379.092 GPRESSURE: 47682500 -116.313 -188.123 162.364 -48.0784 -478.886 -51.7343 79.667 -48.5923 -265.729 PRESSAVG: 47682500 -51.6794 12.4196 -37.5429 12.4196 44.7351 8.99368 -37.5429 8.99368 10.0597 GPRESSAVG: 47682500 -53.6736 11.9718 -34.6012 9.91945 44.2846 8.97923 -37.6093 10.3739 12.182 TIMING: 47682500 CPU: 57038.7, 0.00839382/step Wall: 57038.7, 0.00839382/step, 5.40352 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47682500 1885.1770 10349.5947 6860.8136 76.5392 -67644.1801 -696.4535 0.0000 0.0000 21900.4724 -27268.0366 309.4866 -49168.5090 -27090.9497 309.7143 -320.4345 -286.9760 311764.6245 1.0385 0.9310 PRESSURE: 47683000 340.738 512.243 -407.203 512.243 -119.949 54.5567 -407.203 54.5567 308.173 GPRESSURE: 47683000 494.715 575.194 -393.056 473.548 -27.023 -52.2792 -616.03 -99.0698 112.12 PRESSAVG: 47683000 -9.34003 35.8786 -81.7101 35.8786 38.5522 40.863 -81.7101 40.863 30.7745 GPRESSAVG: 47683000 -9.37035 34.2785 -82.8116 35.7865 39.2533 42.0173 -83.0719 40.8797 31.2896 TIMING: 47683000 CPU: 57042.9, 0.00850728/step Wall: 57042.9, 0.00850727/step, 5.47538 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47683000 1872.0444 10313.3600 6804.0224 68.8278 -67902.1269 -641.7349 0.0000 0.0000 22130.3001 -27355.3071 312.7344 -49485.6072 -27174.6263 310.5744 176.3209 193.2704 310312.6557 19.9956 20.3908 PRESSURE: 47683500 -263.557 82.5712 -240.342 82.5712 -748.847 348.226 -240.342 348.226 76.1387 GPRESSURE: 47683500 -79.6389 49.0798 -209.476 88.3938 -655.81 295.337 -147.646 458.458 -206.979 PRESSAVG: 47683500 88.1778 6.35118 -76.9583 6.35118 -45.7869 -67.0565 -76.9583 -67.0565 1.72471 GPRESSAVG: 47683500 89.5998 7.32346 -77.9479 7.1212 -46.7818 -67.7143 -75.1349 -68.0748 2.37354 TIMING: 47683500 CPU: 57047.1, 0.00844079/step Wall: 57047.1, 0.00844079/step, 5.43141 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47683500 1868.5304 10434.9366 6943.0876 76.8055 -67693.0856 -812.0844 0.0000 0.0000 21943.1936 -27238.6163 310.0903 -49181.8099 -27062.9377 310.2460 -312.0886 -314.1426 310186.8702 14.7052 15.0639 LDB: ============= START OF LOAD BALANCING ============== 57049.4 LDB: ============== END OF LOAD BALANCING =============== 57049.4 LDB: =============== DONE WITH MIGRATION ================ 57049.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57049.7 LDB: Largest compute 754 load 0.042090 is 14.2% of average load 0.297211 LDB: Average compute 0.010241 is 3.4% of average load 0.297211 LDB: TIME 57049.7 LOAD: AVG 0.297211 MAX 0.318942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57049.7 LOAD: AVG 0.297211 MAX 0.318942 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57049.7 LOAD: AVG 0.297211 MAX 0.312768 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57049.7 LDB: =============== DONE WITH MIGRATION ================ 57049.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47684000 -120.527 -141.851 220.501 -141.851 299.711 9.44422 220.501 9.44422 -196.115 GPRESSURE: 47684000 -55.2091 -186.076 241.858 65.6009 244.627 -100.199 291.847 -106.412 -159.469 PRESSAVG: 47684000 -11.5944 7.50629 -20.8896 7.50629 24.1617 -63.743 -20.8896 -63.743 8.95741 GPRESSAVG: 47684000 -10.5369 4.80438 -21.836 8.05824 24.2377 -62.6499 -22.4774 -63.2347 7.01397 TIMING: 47684000 CPU: 57051.3, 0.00838716/step Wall: 57051.3, 0.00838716/step, 5.39574 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47684000 1920.9577 10323.0064 6867.0977 82.0352 -67738.5666 -559.5004 0.0000 0.0000 22078.9407 -27026.0292 312.0087 -49104.9699 -26849.0904 311.0401 -5.6438 9.9827 311615.2212 7.1749 6.9049 PRESSURE: 47684500 49.2554 24.5213 72.3161 24.5213 200.115 18.5058 72.3161 18.5058 181.678 GPRESSURE: 47684500 123.61 -104.505 94.848 70.8907 85.2113 81.1843 -76.9918 -53 281.07 PRESSAVG: 47684500 20.3057 43.6229 -24.1839 43.6229 -7.68926 53.3139 -24.1839 53.3139 35.9669 GPRESSAVG: 47684500 18.8021 44.0027 -23.3744 43.2093 -8.15522 54.4894 -20.4659 55.9441 36.1533 TIMING: 47684500 CPU: 57055.5, 0.00839128/step Wall: 57055.5, 0.00839128/step, 5.39723 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47684500 1858.1597 10368.5717 6929.2069 82.0994 -67717.7295 -629.1490 0.0000 0.0000 22214.5516 -26894.2893 313.9250 -49108.8409 -26714.9447 310.9737 143.6831 163.2972 310364.1824 16.1945 15.6001 WRITING COORDINATES TO DCD FILE AT STEP 47685000 WRITING COORDINATES TO RESTART FILE AT STEP 47685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47685000 -433.939 -206.791 130.422 -206.791 -6.40709 8.57793 130.422 8.57793 -151.6 GPRESSURE: 47685000 -412.349 -263.237 63.9414 -249.427 -63.2483 153.204 143.247 135.382 -144.128 PRESSAVG: 47685000 39.5564 11.4776 -69.7523 11.4776 -13.7134 45.1747 -69.7523 45.1747 14.3323 GPRESSAVG: 47685000 40.3032 11.2028 -70.1391 12.1604 -13.4694 45.3604 -69.9435 43.5339 16.0785 TIMING: 47685000 CPU: 57059.7, 0.0084411/step Wall: 57059.7, 0.0084411/step, 5.42809 hours remaining, 3852.328125 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: 47685000 1857.2942 10487.1761 6879.1137 81.3267 -67832.9205 -764.2586 0.0000 0.0000 21730.7071 -27561.5613 307.0876 -49292.2684 -27394.9928 310.3076 -197.3156 -206.5749 311552.6729 13.3918 14.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47685000 LDB: ============= START OF LOAD BALANCING ============== 57062.8 LDB: ============== END OF LOAD BALANCING =============== 57062.8 LDB: =============== DONE WITH MIGRATION ================ 57062.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57063.2 LDB: Largest compute 952 load 0.042629 is 14.4% of average load 0.296687 LDB: Average compute 0.010233 is 3.4% of average load 0.296687 LDB: TIME 57063.2 LOAD: AVG 0.296687 MAX 0.332066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57063.2 LOAD: AVG 0.296687 MAX 0.332066 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57063.2 LOAD: AVG 0.296687 MAX 0.31258 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57063.2 LDB: =============== DONE WITH MIGRATION ================ 57063.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47685500 -586.78 -129.605 -291.431 -129.605 -82.5051 -60.3007 -291.431 -60.3007 -634.695 GPRESSURE: 47685500 -641.425 -85.8034 -143.699 -147.921 -95.6615 -75.2167 -375.465 -174.576 -550.604 PRESSAVG: 47685500 -32.2089 -36.1777 26.2669 -36.1777 -4.23192 -70.8076 26.2669 -70.8076 1.97733 GPRESSAVG: 47685500 -31.7724 -34.1345 27.5285 -38.1257 -4.13023 -69.6823 23.628 -69.1377 2.35731 TIMING: 47685500 CPU: 57064, 0.00850082/step Wall: 57064, 0.00850082/step, 5.46532 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47685500 1870.2569 10247.3535 6875.1626 86.9948 -67899.2401 -671.4971 0.0000 0.0000 21905.0167 -27585.9528 309.5509 -49490.9695 -27424.2848 308.1845 -434.6603 -429.2302 309769.8513 -11.4878 -11.1818 PRESSURE: 47686000 -71.8022 -23.4232 -312.906 -23.4232 -705.971 -80.5119 -312.906 -80.5119 -623.938 GPRESSURE: 47686000 -74.8796 -129.246 -428.993 80.0151 -609.545 -112.155 -159.973 -84.1143 -651.487 PRESSAVG: 47686000 30.3922 8.92699 -47.2185 8.92699 -14.1516 -38.9586 -47.2185 -38.9586 1.42764 GPRESSAVG: 47686000 29.0133 11.2215 -48.3155 9.83451 -14.1722 -38.5651 -47.2737 -38.5757 1.29042 TIMING: 47686000 CPU: 57068.2, 0.00846061/step Wall: 57068.2, 0.00846061/step, 5.43829 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47686000 1875.3435 10424.5029 6836.7124 87.3747 -67966.5187 -552.5391 0.0000 0.0000 21824.5775 -27470.5467 308.4141 -49295.1243 -27300.6602 308.4079 -467.2371 -445.3037 310212.7240 5.8894 5.3772 PRESSURE: 47686500 -171.676 -93.1789 -360.292 -93.1789 843.641 281.934 -360.292 281.934 227.722 GPRESSURE: 47686500 48.3903 -45.3638 -332.362 -134.85 599.06 375.458 -218.398 350.882 358.888 PRESSAVG: 47686500 2.14398 38.6999 -58.4343 38.6999 -3.47432 -40.2039 -58.4343 -40.2039 32.6268 GPRESSAVG: 47686500 3.14007 38.7806 -57.2208 38.9607 -4.56858 -39.2411 -57.5006 -40.9074 32.769 TIMING: 47686500 CPU: 57072.4, 0.00835614/step Wall: 57072.4, 0.00835614/step, 5.36998 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47686500 1861.7421 10132.3832 6885.8068 84.1778 -67987.4847 -398.5960 0.0000 0.0000 21917.2566 -27504.7143 309.7238 -49421.9709 -27331.7068 309.5371 299.8955 335.4463 311805.7124 10.4322 10.4468 LDB: ============= START OF LOAD BALANCING ============== 57076.3 LDB: ============== END OF LOAD BALANCING =============== 57076.3 LDB: =============== DONE WITH MIGRATION ================ 57076.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57076.7 LDB: Largest compute 952 load 0.043905 is 14.7% of average load 0.297985 LDB: Average compute 0.010243 is 3.4% of average load 0.297985 LDB: TIME 57076.7 LOAD: AVG 0.297985 MAX 0.326829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57076.7 LOAD: AVG 0.297985 MAX 0.326829 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57076.7 LOAD: AVG 0.297985 MAX 0.314234 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57076.7 LDB: =============== DONE WITH MIGRATION ================ 57076.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47687000 244.477 -222.866 -123 -222.866 526.936 -38.8099 -123 -38.8099 -327.721 GPRESSURE: 47687000 287.266 0.438645 -149.001 -414.309 393.061 -62.2988 -90.732 -52.5464 -227.742 PRESSAVG: 47687000 15.7524 -23.1124 -24.2288 -23.1124 0.94737 24.8421 -24.2288 24.8421 37.0558 GPRESSAVG: 47687000 15.6096 -22.0358 -23.4562 -22.7776 2.62114 24.9355 -25.0216 25.657 34.5819 TIMING: 47687000 CPU: 57076.6, 0.00844226/step Wall: 57076.6, 0.00844226/step, 5.42415 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47687000 1825.9715 10229.9152 6878.7415 79.1320 -67987.1318 -298.0305 0.0000 0.0000 21836.1152 -27435.2869 308.5772 -49271.4021 -27254.7298 309.7616 147.8974 150.8616 311855.9900 17.9185 17.6042 PRESSURE: 47687500 -137.463 6.57457 -158.656 6.57457 331.083 167.471 -158.656 167.471 106.891 GPRESSURE: 47687500 -162.768 -26.5328 -181.258 -224.35 517.64 150.401 -180.802 59.7956 1.80643 PRESSAVG: 47687500 20.3363 -17.841 -48.5382 -17.841 -28.602 20.4039 -48.5382 20.4039 -12.2833 GPRESSAVG: 47687500 19.2402 -16.8176 -46.4091 -18.979 -30.3407 21.9532 -48.4717 19.3796 -12.7033 TIMING: 47687500 CPU: 57080.8, 0.00843272/step Wall: 57080.8, 0.00843272/step, 5.41685 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47687500 1803.9840 10294.0710 6815.7201 92.7162 -67985.8471 -540.0685 0.0000 0.0000 22051.7152 -27467.7090 311.6239 -49519.4242 -27295.3805 308.9400 100.1700 118.8928 310223.1364 -6.8496 -7.9346 PRESSURE: 47688000 30.2034 -363.453 219.316 -363.453 -85.752 277.875 219.316 277.875 143.317 GPRESSURE: 47688000 151.376 -264.526 154.04 -432.37 -153.232 274.394 106.019 188.15 74.5971 PRESSAVG: 47688000 -79.7552 -4.49268 -31.8115 -4.49268 17.5981 44.099 -31.8115 44.099 21.399 GPRESSAVG: 47688000 -80.1964 -5.92135 -33.2344 -5.2632 16.879 44.5132 -34.3777 43.514 19.4045 TIMING: 47688000 CPU: 57085.1, 0.00844156/step Wall: 57085.1, 0.00844156/step, 5.42136 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47688000 1833.8285 10321.6415 6853.4411 84.3404 -67866.2252 -505.5837 0.0000 0.0000 21878.9882 -27399.5692 309.1830 -49278.5574 -27228.0842 310.1556 29.2562 24.2470 311203.5061 -13.5860 -14.6376 LDB: ============= START OF LOAD BALANCING ============== 57089.8 LDB: ============== END OF LOAD BALANCING =============== 57089.8 LDB: =============== DONE WITH MIGRATION ================ 57089.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57090.2 LDB: Largest compute 952 load 0.040421 is 13.6% of average load 0.296273 LDB: Average compute 0.010214 is 3.4% of average load 0.296273 LDB: TIME 57090.2 LOAD: AVG 0.296273 MAX 0.317537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57090.2 LOAD: AVG 0.296273 MAX 0.317537 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57090.2 LOAD: AVG 0.296273 MAX 0.312493 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57090.2 LDB: =============== DONE WITH MIGRATION ================ 57090.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47688500 199.343 -3.13121 347.248 -3.13121 -254.204 -360.898 347.248 -360.898 -123.401 GPRESSURE: 47688500 153.681 165.245 257.955 51.7478 -192.759 -211.243 471.446 -488.886 -166.906 PRESSAVG: 47688500 -1.5702 -73.7725 52.0303 -73.7725 26.9876 -10.5891 52.0303 -10.5891 19.0075 GPRESSAVG: 47688500 -2.58907 -73.7941 50.8045 -72.217 27.202 -11.4195 51.1922 -9.33871 18.1136 TIMING: 47688500 CPU: 57089.3, 0.00846328/step Wall: 57089.3, 0.00846328/step, 5.43413 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47688500 1869.2905 10402.6737 6837.0112 70.8200 -67670.4865 -534.1269 0.0000 0.0000 22159.6310 -26865.1870 313.1489 -49024.8180 -26697.2114 309.6964 -59.4204 -68.6611 311448.3406 14.8083 14.2422 PRESSURE: 47689000 391.725 -18.1735 -267.95 -18.1735 -312.786 154.96 -267.95 154.96 448.688 GPRESSURE: 47689000 483.375 48.0626 -293.319 -69.9819 -199.789 102.179 -95.7692 47.0703 243.409 PRESSAVG: 47689000 30.3353 -21.2218 41.7103 -21.2218 -10.604 43.7014 41.7103 43.7014 -31.4244 GPRESSAVG: 47689000 28.037 -21.0408 41.227 -22.801 -11.3192 43.0117 42.0531 41.5863 -31.0086 TIMING: 47689000 CPU: 57093.5, 0.00843146/step Wall: 57093.5, 0.00843146/step, 5.41253 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47689000 1865.0998 10277.7753 6897.8761 84.2912 -67939.3405 -461.8666 0.0000 0.0000 22105.5230 -27170.6416 312.3843 -49276.1646 -27003.1062 310.9022 175.8755 175.6653 310561.5749 -3.8977 -4.7636 PRESSURE: 47689500 -235.539 -258.906 -48.8437 -258.906 -462.112 153.313 -48.8437 153.313 30.1023 GPRESSURE: 47689500 -290.661 -269.478 27.6886 -335.915 -447.616 133.686 -30.5205 -22.3626 72.0831 PRESSAVG: 47689500 -2.2444 36.3193 -8.57654 36.3193 -23.8177 7.84118 -8.57654 7.84118 -15.0493 GPRESSAVG: 47689500 -1.70309 35.5887 -9.23882 37.5375 -23.2025 6.28177 -11.0526 8.87067 -13.9445 TIMING: 47689500 CPU: 57097.7, 0.00845391/step Wall: 57097.7, 0.00845391/step, 5.42576 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47689500 1912.7080 10283.4530 6876.6243 77.0283 -67851.7137 -634.4139 0.0000 0.0000 21891.4202 -27444.8939 309.3587 -49336.3140 -27275.3153 309.8881 -222.5161 -222.0648 311500.7444 -13.7038 -12.9501 LDB: ============= START OF LOAD BALANCING ============== 57103.4 LDB: ============== END OF LOAD BALANCING =============== 57103.4 LDB: =============== DONE WITH MIGRATION ================ 57103.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57103.7 LDB: Largest compute 754 load 0.041941 is 14.2% of average load 0.296203 LDB: Average compute 0.010215 is 3.4% of average load 0.296203 LDB: TIME 57103.7 LOAD: AVG 0.296203 MAX 0.328875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57103.7 LOAD: AVG 0.296203 MAX 0.328875 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57103.7 LOAD: AVG 0.296203 MAX 0.312437 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57103.7 LDB: =============== DONE WITH MIGRATION ================ 57103.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47690000 WRITING COORDINATES TO RESTART FILE AT STEP 47690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47690000 265.183 -90.3837 -615.481 -90.3837 -438.61 505.778 -615.481 505.778 321.096 GPRESSURE: 47690000 199.025 -234.607 -536.017 -75.3793 -433.839 560.942 -510.086 650.266 427.335 PRESSAVG: 47690000 70.8575 16.3726 -36.9187 16.3726 -4.56862 50.094 -36.9187 50.094 9.17351 GPRESSAVG: 47690000 69.4433 17.8402 -35.8094 18.397 -1.85844 49.5154 -36.2984 49.8614 7.38206 TIMING: 47690000 CPU: 57102, 0.00853055/step Wall: 57102, 0.00853054/step, 5.47377 hours remaining, 3852.328125 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: 47690000 1871.7109 10266.8363 6836.3799 85.8238 -67746.3572 -596.7358 0.0000 0.0000 21996.1694 -27286.1726 310.8390 -49282.3420 -27117.3901 309.4220 49.2230 64.1738 310496.2499 25.1541 24.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47690000 PRESSURE: 47690500 151.565 -222.172 -3.98864 -222.172 367.871 42.3529 -3.98864 42.3529 -160.116 GPRESSURE: 47690500 80.9389 -110.656 -15.3091 -311.111 465.27 79.6345 -42.8195 191.343 -156.147 PRESSAVG: 47690500 -32.2656 -18.5814 29.3304 -18.5814 32.059 45.5237 29.3304 45.5237 13.2479 GPRESSAVG: 47690500 -33.6208 -21.5764 30.3402 -20.2512 30.0395 46.5327 30.3818 45.2121 13.7348 TIMING: 47690500 CPU: 57106.2, 0.008424/step Wall: 57106.2, 0.008424/step, 5.40423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47690500 1903.2434 10337.5676 6904.1737 83.8652 -67959.7329 -494.3990 0.0000 0.0000 21923.6518 -27301.6302 309.8142 -49225.2821 -27125.7766 310.3030 119.7732 130.0206 309761.0247 4.3471 3.3845 PRESSURE: 47691000 -537.127 -19.8471 -152.128 -19.8471 -508.68 -444.411 -152.128 -444.411 -587.45 GPRESSURE: 47691000 -557.728 -220.661 -100.056 -20.9882 -438.988 -377.108 -197.394 -208.582 -554.205 PRESSAVG: 47691000 46.934 -14.6947 32.8079 -14.6947 -63.5504 18.6774 32.8079 18.6774 27.2178 GPRESSAVG: 47691000 46.7687 -12.9094 35.7023 -14.7279 -64.9463 16.4115 31.838 18.2782 27.4208 TIMING: 47691000 CPU: 57110.4, 0.00844445/step Wall: 57110.4, 0.00844445/step, 5.41618 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47691000 1915.8360 10593.7762 6838.2210 85.7216 -67783.0160 -803.8020 0.0000 0.0000 21996.8379 -27156.4252 310.8484 -49153.2632 -26994.7530 310.5303 -544.4190 -516.9734 310877.3090 3.5338 3.0811 PRESSURE: 47691500 -251.954 95.2485 243.797 95.2485 331.197 -163.377 243.797 -163.377 89.8483 GPRESSURE: 47691500 -33.6837 216.997 226.156 149.15 242.092 -199.934 157.869 -292.053 43.2159 PRESSAVG: 47691500 53.4567 2.21047 -0.0417426 2.21047 23.9219 43.3053 -0.0417425 43.3053 -7.1484 GPRESSAVG: 47691500 53.1002 0.991589 -1.45513 0.296251 25.4533 43.512 1.7139 41.1229 -7.99214 TIMING: 47691500 CPU: 57114.6, 0.00838232/step Wall: 57114.6, 0.00838232/step, 5.37516 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47691500 1903.9997 10384.1214 6885.9493 88.1073 -67910.6607 -430.5934 0.0000 0.0000 21914.6108 -27164.4655 309.6864 -49079.0763 -26998.3641 309.9266 56.3635 83.8748 310621.9659 23.4100 23.5204 LDB: ============= START OF LOAD BALANCING ============== 57116.9 LDB: ============== END OF LOAD BALANCING =============== 57116.9 LDB: =============== DONE WITH MIGRATION ================ 57116.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57117.2 LDB: Largest compute 754 load 0.039044 is 13.1% of average load 0.297011 LDB: Average compute 0.010216 is 3.4% of average load 0.297011 LDB: TIME 57117.2 LOAD: AVG 0.297011 MAX 0.320476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57117.2 LOAD: AVG 0.297011 MAX 0.320476 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57117.2 LOAD: AVG 0.297011 MAX 0.313282 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57117.2 LDB: =============== DONE WITH MIGRATION ================ 57117.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47692000 710.135 -174.806 113.793 -174.806 695.754 -169.923 113.793 -169.923 429.392 GPRESSURE: 47692000 685.303 -281.637 95.0168 -67.2266 749.263 -52.4055 219.249 -196.021 496.331 PRESSAVG: 47692000 -62.0565 -97.5677 1.13703 -97.5677 -12.1052 -18.1472 1.13703 -18.1472 17.6363 GPRESSAVG: 47692000 -62.5193 -96.7645 1.2856 -97.2481 -12.3453 -18.9877 -1.1798 -17.301 16.6656 TIMING: 47692000 CPU: 57118.8, 0.00842046/step Wall: 57118.8, 0.00842046/step, 5.39845 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47692000 1838.4846 10394.7553 6855.3747 75.9281 -67783.3943 -603.5178 0.0000 0.0000 21856.4943 -27365.8750 308.8652 -49222.3693 -27192.9074 309.4033 611.7604 643.6322 311017.4762 -18.8418 -19.3997 PRESSURE: 47692500 418.728 -18.8133 364.353 -18.8133 81.4512 200.668 364.353 200.668 -679.692 GPRESSURE: 47692500 273.412 -73.9622 340.147 398.05 143.554 227.047 214.052 188.501 -529.511 PRESSAVG: 47692500 8.7488 -80.611 -69.1442 -80.611 10.8587 -20.3409 -69.1442 -20.3409 24.6912 GPRESSAVG: 47692500 8.62577 -81.3814 -70.7345 -79.2372 10.0449 -20.6418 -65.7659 -18.3291 24.8592 TIMING: 47692500 CPU: 57123, 0.008389/step Wall: 57123, 0.008389/step, 5.37712 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47692500 1856.7104 10468.9660 6821.0538 87.2882 -67477.8739 -733.0689 0.0000 0.0000 22107.5863 -26869.3382 312.4135 -48976.9245 -26698.5213 310.8770 -59.8375 -37.5146 311295.8842 14.7662 14.5099 PRESSURE: 47693000 122.809 -705.884 -199.771 -705.884 138.486 36.7129 -199.771 36.7129 25.6149 GPRESSURE: 47693000 34.4153 -834.464 -174.097 -556.687 217.487 55.5024 -246.337 10.6096 21.899 PRESSAVG: 47693000 -13.5037 -50.3305 -29.3586 -50.3305 -5.02363 7.39979 -29.3586 7.39979 -0.510618 GPRESSAVG: 47693000 -14.4281 -48.9615 -26.5344 -52.0545 -2.94864 9.07917 -31.1049 6.71187 -1.35284 TIMING: 47693000 CPU: 57127.2, 0.00840828/step Wall: 57127.2, 0.00840829/step, 5.38831 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47693000 1830.6321 10468.1203 6862.2290 75.8773 -67730.3737 -648.4252 0.0000 0.0000 21930.3070 -27211.6331 309.9082 -49141.9401 -27040.5778 310.0890 95.6367 91.2671 311863.6223 -6.3460 -6.2432 LDB: ============= START OF LOAD BALANCING ============== 57130.3 LDB: ============== END OF LOAD BALANCING =============== 57130.3 LDB: =============== DONE WITH MIGRATION ================ 57130.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57130.6 LDB: Largest compute 952 load 0.039715 is 13.3% of average load 0.297590 LDB: Average compute 0.010211 is 3.4% of average load 0.297590 LDB: TIME 57130.6 LOAD: AVG 0.29759 MAX 0.321583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57130.6 LOAD: AVG 0.29759 MAX 0.321583 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57130.6 LOAD: AVG 0.29759 MAX 0.313458 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57130.7 LDB: =============== DONE WITH MIGRATION ================ 57130.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47693500 462.292 304.005 -73.2341 304.005 -156.986 98.3594 -73.2341 98.3594 343.951 GPRESSURE: 47693500 606.031 372.978 -142.825 184.126 -246.295 9.74139 -103.765 94.6703 329.989 PRESSAVG: 47693500 49.9727 -90.6984 -9.41798 -90.6984 -22.1119 10.7261 -9.41798 10.7261 16.8501 GPRESSAVG: 47693500 51.1682 -92.6895 -9.24267 -90.5979 -23.3706 11.7016 -10.4041 10.5412 16.4006 TIMING: 47693500 CPU: 57131.4, 0.00838932/step Wall: 57131.4, 0.00838932/step, 5.37499 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47693500 1859.0664 10269.8695 6846.2035 91.1659 -67587.9048 -597.7370 0.0000 0.0000 21795.5428 -27323.7936 308.0038 -49119.3364 -27141.5849 309.0930 216.4186 229.9081 310591.3791 14.9036 14.7327 PRESSURE: 47694000 -13.9256 -184.957 -41.4159 -184.957 245.98 297.984 -41.4159 297.984 493.008 GPRESSURE: 47694000 119.506 -138.399 -101.261 -172.727 316.488 270.999 -97.3022 402.301 313.689 PRESSAVG: 47694000 20.0475 -3.12757 -3.94124 -3.12757 -10.0355 -40.8297 -3.94124 -40.8297 11.0572 GPRESSAVG: 47694000 20.0271 -4.17712 -4.89928 -2.99391 -9.28889 -42.9431 -3.32552 -38.2598 10.5604 TIMING: 47694000 CPU: 57135.6, 0.00838903/step Wall: 57135.6, 0.00838903/step, 5.37364 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47694000 1872.7497 10327.0315 6852.9558 82.8710 -67551.8293 -659.7459 0.0000 0.0000 21982.6260 -27093.3411 310.6476 -49075.9671 -26924.3773 309.9117 241.6874 249.8943 310926.2672 7.0230 7.0995 PRESSURE: 47694500 442.009 -133.203 351.392 -133.203 -249.592 137.326 351.392 137.326 118.381 GPRESSURE: 47694500 351.709 -207.214 309.56 -165.97 -185.936 187.27 267.578 -98.5474 183.435 PRESSAVG: 47694500 -3.14617 -57.8395 6.8238 -57.8395 -40.3525 50.7539 6.8238 50.7539 -1.46636 GPRESSAVG: 47694500 -2.54813 -58.2028 7.25962 -58.8695 -40.8683 52.3514 7.50436 50.7936 -1.39819 TIMING: 47694500 CPU: 57139.8, 0.00835838/step Wall: 57139.8, 0.00835838/step, 5.35284 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47694500 1816.9811 10336.7068 6855.0753 77.9059 -67769.6711 -569.0204 0.0000 0.0000 21962.7783 -27289.2443 310.3671 -49252.0225 -27118.9519 310.1917 103.5992 116.4029 310659.2547 -14.9884 -14.9382 LDB: ============= START OF LOAD BALANCING ============== 57143.7 LDB: ============== END OF LOAD BALANCING =============== 57143.7 LDB: =============== DONE WITH MIGRATION ================ 57143.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57144 LDB: Largest compute 952 load 0.039908 is 13.5% of average load 0.296063 LDB: Average compute 0.010204 is 3.4% of average load 0.296063 LDB: TIME 57144.1 LOAD: AVG 0.296063 MAX 0.323157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57144.1 LOAD: AVG 0.296063 MAX 0.323157 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57144.1 LOAD: AVG 0.296063 MAX 0.312292 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57144.1 LDB: =============== DONE WITH MIGRATION ================ 57144.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47695000 WRITING COORDINATES TO RESTART FILE AT STEP 47695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47695000 175.972 -84.6213 451.71 -84.6213 639.069 -272.998 451.71 -272.998 766.86 GPRESSURE: 47695000 322.589 -63.781 252.856 -217.964 560.629 -112.649 453.28 -63.8742 729.109 PRESSAVG: 47695000 30.4806 -58.8626 -15.695 -58.8626 -57.9012 -20.6762 -15.695 -20.6762 -30.9657 GPRESSAVG: 47695000 29.5802 -58.2499 -16.2264 -57.0418 -58.5519 -18.5577 -17.4249 -19.9502 -29.9061 TIMING: 47695000 CPU: 57144, 0.00843434/step Wall: 57144, 0.00843434/step, 5.40032 hours remaining, 3852.328125 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: 47695000 1853.8825 10286.7238 6837.5015 87.0185 -67642.6684 -493.4089 0.0000 0.0000 21898.2562 -27172.6948 309.4553 -49070.9510 -27008.5022 310.1091 527.3003 537.4424 311488.3862 -19.4621 -19.6259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47695000 PRESSURE: 47695500 111.313 30.7707 250.646 30.7707 130.952 437.161 250.646 437.161 -853.195 GPRESSURE: 47695500 126.852 55.2469 501.705 -20.3361 91.8365 406.463 145.118 381.319 -731.932 PRESSAVG: 47695500 84.593 -5.68703 70.2892 -5.68703 -15.027 -52.3937 70.2892 -52.3937 6.64752 GPRESSAVG: 47695500 84.5571 -7.65745 71.9345 -5.69113 -17.1909 -53.7992 70.0218 -51.3898 6.87316 TIMING: 47695500 CPU: 57148.2, 0.00837361/step Wall: 57148.2, 0.00837361/step, 5.36027 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47695500 1855.2540 10361.8872 6846.2674 87.7832 -67846.8555 -599.0621 0.0000 0.0000 21924.2153 -27370.5105 309.8222 -49294.7258 -27200.5519 309.9352 -203.6435 -171.0812 310275.9645 25.4045 24.7465 PRESSURE: 47696000 56.6863 -423.819 -43.3278 -423.819 99.5278 62.1231 -43.3278 62.1231 -725.176 GPRESSURE: 47696000 -157.814 -306.489 1.77138 -305.666 171.921 122.954 -119.424 -118.385 -510.066 PRESSAVG: 47696000 45.531 -41.6606 -32.5279 -41.6606 -56.9792 28.8621 -32.5279 28.8621 1.31041 GPRESSAVG: 47696000 45.8636 -41.1925 -32.1372 -40.9349 -54.864 30.2984 -31.9279 27.8099 2.45264 TIMING: 47696000 CPU: 57152.4, 0.00838728/step Wall: 57152.4, 0.00838728/step, 5.36786 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47696000 1886.3108 10365.8104 6757.0197 78.1850 -67528.0272 -742.7619 0.0000 0.0000 21908.5160 -27274.9472 309.6003 -49183.4632 -27104.3545 310.9150 -189.6541 -165.3194 311284.1517 -3.3793 -2.1826 LDB: ============= START OF LOAD BALANCING ============== 57157.2 LDB: ============== END OF LOAD BALANCING =============== 57157.2 LDB: =============== DONE WITH MIGRATION ================ 57157.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57157.5 LDB: Largest compute 2936 load 0.039775 is 13.4% of average load 0.296823 LDB: Average compute 0.010202 is 3.4% of average load 0.296823 LDB: TIME 57157.5 LOAD: AVG 0.296823 MAX 0.325417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57157.5 LOAD: AVG 0.296823 MAX 0.325417 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57157.5 LOAD: AVG 0.296823 MAX 0.312889 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57157.5 LDB: =============== DONE WITH MIGRATION ================ 57157.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47696500 406.983 97.325 149.318 97.325 368.551 247.22 149.318 247.22 456.98 GPRESSURE: 47696500 658.518 237.55 189.709 172.312 307.501 199.636 419.698 117.776 389.1 PRESSAVG: 47696500 59.7675 -28.9992 -75.4465 -28.9992 -76.1953 -26.4044 -75.4465 -26.4044 -26.9354 GPRESSAVG: 47696500 60.0309 -28.6911 -74.6022 -29.5859 -75.8118 -27.9147 -75.889 -25.2582 -28.0542 TIMING: 47696500 CPU: 57156.6, 0.00843674/step Wall: 57156.6, 0.00843674/step, 5.39834 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47696500 1809.1107 10282.4539 6833.7595 90.5311 -67746.4893 -488.5587 0.0000 0.0000 22132.2775 -27086.9153 312.7624 -49219.1928 -26907.9054 310.3584 410.8383 451.7063 310739.1341 -14.4544 -14.6117 PRESSURE: 47697000 259.436 -38.1821 64.1534 -38.1821 -228.307 69.9331 64.1534 69.9331 1033.76 GPRESSURE: 47697000 175.804 -262.402 114.902 50.3634 -141.413 247.856 4.05598 103.186 1048.76 PRESSAVG: 47697000 31.5773 -40.1098 -67.8114 -40.1098 -71.97 -10.1938 -67.8114 -10.1938 17.8969 GPRESSAVG: 47697000 31.0323 -40.8073 -68.3089 -40.4724 -70.461 -8.88826 -66.6065 -9.35609 16.3098 TIMING: 47697000 CPU: 57160.8, 0.00840239/step Wall: 57160.8, 0.00840239/step, 5.3752 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47697000 1791.0539 10414.1060 6843.8780 62.0206 -67816.9113 -367.3310 0.0000 0.0000 21833.7098 -27239.4740 308.5432 -49073.1839 -27078.8273 310.5990 354.9642 361.0491 312647.4129 -7.4986 -7.7063 PRESSURE: 47697500 452.029 -355.05 -232.868 -355.05 468.096 -121.433 -232.868 -121.433 483.031 GPRESSURE: 47697500 454.217 -333.919 -331.941 -389.62 551.498 -98.4739 22.4093 -221.947 452.805 PRESSAVG: 47697500 6.88839 -1.7051 -21.5521 -1.7051 41.6148 -91.0634 -21.5521 -91.0634 31.865 GPRESSAVG: 47697500 8.01545 -2.58334 -22.1516 -3.19883 41.59 -92.0053 -21.9625 -92.4177 31.2176 TIMING: 47697500 CPU: 57165, 0.00840736/step Wall: 57165, 0.00840736/step, 5.37721 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47697500 1859.2499 10415.8807 6842.8967 80.3195 -67802.1784 -558.2559 0.0000 0.0000 21964.3181 -27197.7694 310.3889 -49162.0875 -27015.0478 310.1039 467.7185 486.1731 310435.6557 26.7894 26.9410 LDB: ============= START OF LOAD BALANCING ============== 57170.6 LDB: ============== END OF LOAD BALANCING =============== 57170.6 LDB: =============== DONE WITH MIGRATION ================ 57170.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57171 LDB: Largest compute 2936 load 0.038525 is 12.9% of average load 0.298105 LDB: Average compute 0.010262 is 3.4% of average load 0.298105 LDB: TIME 57171 LOAD: AVG 0.298105 MAX 0.322692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57171 LOAD: AVG 0.298105 MAX 0.322692 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57171 LOAD: AVG 0.298105 MAX 0.314037 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57171 LDB: =============== DONE WITH MIGRATION ================ 57171 Info: useSync: 1 useProxySync: 0 PRESSURE: 47698000 137.336 95.7138 -296.402 95.7138 155.254 103.955 -296.402 103.955 227.624 GPRESSURE: 47698000 69.0808 140.703 -171.876 -45.6843 351.963 12.392 -376.256 217.986 145.668 PRESSAVG: 47698000 33.3372 -40.4001 -40.193 -40.4001 -38.792 32.9791 -40.193 32.9791 -31.1114 GPRESSAVG: 47698000 31.9361 -40.8346 -39.1412 -40.0667 -39.5899 32.8405 -39.3125 33.2847 -29.6498 TIMING: 47698000 CPU: 57169.3, 0.00846104/step Wall: 57169.3, 0.00846104/step, 5.41036 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47698000 1866.4422 10384.5130 6871.3229 81.9589 -67812.6066 -569.5121 0.0000 0.0000 21982.8725 -27195.0092 310.6511 -49177.8817 -27021.1769 310.7484 173.4046 188.9039 310089.5281 -12.1887 -12.4346 PRESSURE: 47698500 -135.793 38.857 -75.5828 38.857 -58.6243 -235.919 -75.5828 -235.919 -179.445 GPRESSURE: 47698500 -130.08 65.504 -211.657 41.1909 49.8224 -342.888 -178.568 -356.585 -285.417 PRESSAVG: 47698500 48.1251 4.12855 -10.5381 4.12855 23.4141 61.2256 -10.5381 61.2256 6.27889 GPRESSAVG: 47698500 48.4083 5.04801 -11.801 5.35084 23.968 59.9206 -11.5363 60.3793 4.20353 TIMING: 47698500 CPU: 57173.4, 0.00837974/step Wall: 57173.4, 0.00837974/step, 5.35721 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47698500 1837.1689 10411.7235 6873.7716 81.2389 -67827.2767 -648.9243 0.0000 0.0000 22195.0026 -27077.2955 313.6488 -49272.2981 -26912.1888 311.2869 -124.6207 -121.8916 309411.1542 25.9394 25.5266 PRESSURE: 47699000 -87.0942 -464.545 198.765 -464.545 -359.243 215.108 198.765 215.108 95.9352 GPRESSURE: 47699000 -249.136 -354.267 271.043 -482.593 -242.682 132.609 204.169 163.048 98.1588 PRESSAVG: 47699000 -25.5329 -6.73808 -12.2482 -6.73808 4.59649 0.0885823 -12.2482 0.0885824 -19.1023 GPRESSAVG: 47699000 -25.0811 -6.51506 -12.229 -6.94825 4.47281 -0.723326 -12.152 -0.186415 -19.4291 TIMING: 47699000 CPU: 57177.7, 0.00842955/step Wall: 57177.7, 0.00842955/step, 5.38789 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47699000 1820.6173 10225.6401 6841.3697 80.8864 -67942.6078 -491.2054 0.0000 0.0000 22053.5672 -27411.7325 311.6501 -49465.2998 -27235.7544 310.5045 -116.8006 -131.2199 311433.4723 -13.3462 -13.3458 PRESSURE: 47699500 168.674 83.1317 107.166 83.1317 211.728 0.971833 107.166 0.971833 221.335 GPRESSURE: 47699500 326.574 34.8762 205.792 115.634 209.263 109.965 204.302 -35.9207 209.334 PRESSAVG: 47699500 41.2097 -18.0632 -101.06 -18.0632 -22.3871 -36.3001 -101.06 -36.3001 17.183 GPRESSAVG: 47699500 41.0542 -19.7512 -102.249 -18.8918 -23.4272 -37.4587 -100.105 -37.4482 14.6731 TIMING: 47699500 CPU: 57181.8, 0.00836884/step Wall: 57181.8, 0.00836884/step, 5.34792 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47699500 1856.9452 10174.0160 6904.2083 76.8914 -67880.4018 -544.4742 0.0000 0.0000 21914.0485 -27498.7666 309.6785 -49412.8152 -27326.9985 309.5353 200.5790 248.3902 310919.0610 12.0019 10.7667 LDB: ============= START OF LOAD BALANCING ============== 57184.1 LDB: ============== END OF LOAD BALANCING =============== 57184.1 LDB: =============== DONE WITH MIGRATION ================ 57184.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57184.4 LDB: Largest compute 952 load 0.041569 is 14.0% of average load 0.296816 LDB: Average compute 0.010192 is 3.4% of average load 0.296816 LDB: TIME 57184.4 LOAD: AVG 0.296816 MAX 0.317758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57184.4 LOAD: AVG 0.296816 MAX 0.317758 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57184.4 LOAD: AVG 0.296816 MAX 0.31284 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57184.4 LDB: =============== DONE WITH MIGRATION ================ 57184.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47700000 WRITING COORDINATES TO RESTART FILE AT STEP 47700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47700000 637.402 -95.0921 214.566 -95.0921 567.859 -355.927 214.566 -355.927 1181.38 GPRESSURE: 47700000 707.286 -134.725 124.338 -100.392 600.193 -342.878 448.919 -204.501 1186.38 PRESSAVG: 47700000 26.6811 -1.95351 -75.3878 -1.95351 19.2839 22.8876 -75.3878 22.8876 22.286 GPRESSAVG: 47700000 25.2885 -1.59854 -76.7504 -3.19386 18.4479 23.6015 -74.2756 25.3142 23.2467 TIMING: 47700000 CPU: 57186.2, 0.00866046/step Wall: 57186.2, 0.00866046/step, 5.53307 hours remaining, 3852.328125 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: 47700000 1826.8659 10375.7075 6810.2234 84.9547 -67635.5949 -602.5085 0.0000 0.0000 21859.3624 -27280.9896 308.9057 -49140.3520 -27117.4316 309.0356 795.5459 831.2852 309625.2498 22.7503 22.3277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47700000 PRESSURE: 47700500 -816.394 492.503 31.17 492.503 84.4543 14.8655 31.17 14.8655 -111.519 GPRESSURE: 47700500 -747.571 223.582 96.6482 495.693 109.376 147.664 -41.1914 -224.034 -143.054 PRESSAVG: 47700500 -66.635 36.6326 6.33284 36.6326 9.06465 17.9788 6.33284 17.9788 0.328828 GPRESSAVG: 47700500 -67.3638 36.897 7.50852 37.8051 10.7547 18.812 5.91645 17.9092 1.13622 TIMING: 47700500 CPU: 57190.4, 0.00836428/step Wall: 57190.4, 0.00836428/step, 5.34269 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47700500 1885.0453 10397.7145 6903.7569 73.5423 -67504.4820 -623.0497 0.0000 0.0000 21865.0548 -27002.4179 308.9861 -48867.4727 -26825.0043 310.3126 -281.1530 -260.4163 312699.7161 -19.0805 -18.4910 PRESSURE: 47701000 244.67 -85.0682 65.3192 -85.0682 -232.854 -142.414 65.3192 -142.414 -242.605 GPRESSURE: 47701000 100.527 -161.681 -56.8594 9.79261 -168.62 -50.6804 97.0607 -141.614 -122.929 PRESSAVG: 47701000 -5.32488 -13.5582 -15.7405 -13.5582 12.1293 -7.17218 -15.7405 -7.17218 -24.1617 GPRESSAVG: 47701000 -5.88484 -13.5542 -16.526 -12.2388 12.4521 -7.34907 -15.8438 -7.48287 -24.616 TIMING: 47701000 CPU: 57194.5, 0.0083328/step Wall: 57194.5, 0.0083328/step, 5.32142 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47701000 1878.4318 10327.0112 6876.7359 78.4370 -67633.3213 -696.1905 0.0000 0.0000 22183.9544 -26984.9415 313.4927 -49168.8959 -26821.2808 311.3613 -76.9298 -63.6736 312185.6102 -5.7857 -6.0163 LDB: ============= START OF LOAD BALANCING ============== 57197.6 LDB: ============== END OF LOAD BALANCING =============== 57197.6 LDB: =============== DONE WITH MIGRATION ================ 57197.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57197.9 LDB: Largest compute 97 load 0.040081 is 13.5% of average load 0.297003 LDB: Average compute 0.010216 is 3.4% of average load 0.297003 LDB: TIME 57197.9 LOAD: AVG 0.297003 MAX 0.318993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57197.9 LOAD: AVG 0.297003 MAX 0.318993 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57197.9 LOAD: AVG 0.297003 MAX 0.312922 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57197.9 LDB: =============== DONE WITH MIGRATION ================ 57197.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47701500 -373.313 339.492 12.782 339.492 -480.633 -122.065 12.782 -122.065 -1010.13 GPRESSURE: 47701500 -229.28 261.726 19.6739 250.282 -410.956 -148.711 -217.275 -175.368 -1173 PRESSAVG: 47701500 -22.907 -22.3156 -28.9824 -22.3156 4.40956 49.8057 -28.9824 49.8057 -4.21964 GPRESSAVG: 47701500 -23.4172 -23.6599 -29.6396 -22.9024 6.89612 47.9465 -29.0285 49.6828 -4.79446 TIMING: 47701500 CPU: 57198.7, 0.00840046/step Wall: 57198.7, 0.00840046/step, 5.36346 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47701500 1831.0033 10440.8529 6892.0031 91.8539 -67392.9135 -855.2625 0.0000 0.0000 21868.9379 -27123.5250 309.0410 -48992.4629 -26951.2239 311.2769 -621.3580 -604.4133 311638.5452 -7.5724 -7.1052 PRESSURE: 47702000 66.1632 -232.698 42.0865 -232.698 675.302 -250.932 42.0865 -250.932 -7.13874 GPRESSURE: 47702000 -48.3877 -0.914712 170.089 -331.773 621.828 -446.494 36.921 -158.548 199.961 PRESSAVG: 47702000 -37.751 -24.9418 -84.2088 -24.9418 87.046 10.403 -84.2088 10.403 -7.02889 GPRESSAVG: 47702000 -36.944 -22.6776 -83.0698 -25.6977 86.8891 8.70331 -82.3009 8.75168 -5.9996 TIMING: 47702000 CPU: 57202.9, 0.00845334/step Wall: 57202.9, 0.00845334/step, 5.39605 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47702000 1882.0722 10443.9875 6896.0449 97.7805 -67756.6858 -768.2163 0.0000 0.0000 21988.0548 -27216.9622 310.7243 -49205.0170 -27050.1039 311.1654 244.7756 257.8005 309749.2586 14.0887 14.6485 PRESSURE: 47702500 -175.481 -24.9969 -55.3074 -24.9969 -568.894 -191.408 -55.3074 -191.408 679.606 GPRESSURE: 47702500 -93.9516 -7.32919 -158.844 142.724 -556.441 -237.379 34.9183 -145.284 560.988 PRESSAVG: 47702500 -91.6723 11.1333 38.3216 11.1333 99.913 -48.0503 38.3216 -48.0503 11.3478 GPRESSAVG: 47702500 -90.495 9.446 39.824 13.8499 99.4849 -48.2655 37.0201 -47.4868 8.97073 TIMING: 47702500 CPU: 57207.1, 0.00834773/step Wall: 57207.1, 0.00834773/step, 5.32747 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47702500 1851.0886 10449.4954 6832.2264 85.8238 -67800.6839 -466.9716 0.0000 0.0000 21940.8219 -27108.1994 310.0568 -49049.0213 -26943.3464 310.1341 -21.5895 -29.8016 311745.7593 6.5295 5.9869 LDB: ============= START OF LOAD BALANCING ============== 57211 LDB: ============== END OF LOAD BALANCING =============== 57211 LDB: =============== DONE WITH MIGRATION ================ 57211 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57211.4 LDB: Largest compute 754 load 0.040691 is 13.7% of average load 0.296821 LDB: Average compute 0.010236 is 3.4% of average load 0.296821 LDB: TIME 57211.4 LOAD: AVG 0.296821 MAX 0.323268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57211.4 LOAD: AVG 0.296821 MAX 0.323268 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57211.4 LOAD: AVG 0.296821 MAX 0.312823 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57211.4 LDB: =============== DONE WITH MIGRATION ================ 57211.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47703000 -468.133 129.701 -228.029 129.701 209.384 27.5386 -228.029 27.5386 -167.567 GPRESSURE: 47703000 -275.363 226.197 -171.29 312.093 210.084 -84.5466 -138.646 81.426 -219.981 PRESSAVG: 47703000 0.84525 -1.5624 -67.946 -1.5624 -7.03588 -7.91799 -67.946 -7.91799 -20.2754 GPRESSAVG: 47703000 1.48186 -1.03386 -70.7396 -5.3181 -6.81495 -9.94552 -68.4212 -8.23619 -20.9138 TIMING: 47703000 CPU: 57211.3, 0.0084025/step Wall: 57211.3, 0.0084025/step, 5.36126 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47703000 1902.5814 10386.8169 6835.5672 84.5437 -67664.7103 -795.5240 0.0000 0.0000 21967.5513 -27283.1738 310.4346 -49250.7251 -27113.6725 310.4612 -142.1053 -95.0869 310991.1576 -8.8220 -8.7490 PRESSURE: 47703500 -1031.25 325.757 337.068 325.757 -66.1344 -31.596 337.068 -31.596 -488.486 GPRESSURE: 47703500 -949.448 153.733 448.406 350.753 -220.005 -0.156736 326.975 9.96259 -406.099 PRESSAVG: 47703500 -39.8978 16.6263 -11.9446 16.6263 3.01461 -1.21598 -11.9446 -1.21598 25.1364 GPRESSAVG: 47703500 -41.2811 14.9499 -11.2781 18.605 1.51818 -0.286163 -13.0381 -1.70237 25.6291 TIMING: 47703500 CPU: 57215.5, 0.00836013/step Wall: 57215.5, 0.00836013/step, 5.33307 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47703500 1872.3350 10355.3297 6831.7387 95.3407 -67694.3181 -687.6523 0.0000 0.0000 21793.9194 -27433.3069 307.9809 -49227.2263 -27267.9086 308.8461 -528.6220 -525.1841 311002.4541 -3.9156 -4.7113 PRESSURE: 47704000 235.246 394.019 -213.974 394.019 666.986 -263.368 -213.974 -263.368 -453.802 GPRESSURE: 47704000 335.922 231.889 -275.069 265.523 558.565 -303.882 -328.531 -37.3169 -322.347 PRESSAVG: 47704000 -101.842 -21.4891 46.0557 -21.4891 44.0855 -21.5495 46.0557 -21.5495 -29.5916 GPRESSAVG: 47704000 -99.5938 -21.3029 44.6781 -20.6353 43.9722 -21.7449 44.908 -22.9223 -28.7276 TIMING: 47704000 CPU: 57219.7, 0.00836332/step Wall: 57219.7, 0.00836332/step, 5.33394 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47704000 1905.8886 10280.6627 6884.7175 73.0240 -67707.4335 -684.5735 0.0000 0.0000 21957.5762 -27290.1380 310.2936 -49247.7142 -27121.3506 310.4365 149.4767 190.7132 309599.1150 -29.1160 -28.1164 LDB: ============= START OF LOAD BALANCING ============== 57224.5 LDB: ============== END OF LOAD BALANCING =============== 57224.5 LDB: =============== DONE WITH MIGRATION ================ 57224.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57224.8 LDB: Largest compute 134 load 0.039347 is 13.2% of average load 0.298857 LDB: Average compute 0.010247 is 3.4% of average load 0.298857 LDB: TIME 57224.8 LOAD: AVG 0.298857 MAX 0.334699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57224.8 LOAD: AVG 0.298857 MAX 0.334699 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57224.8 LOAD: AVG 0.298857 MAX 0.315123 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57224.8 LDB: =============== DONE WITH MIGRATION ================ 57224.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47704500 200.829 76.8566 190.882 76.8566 -150.033 -349.321 190.882 -349.321 202.585 GPRESSURE: 47704500 296.506 -36.513 106.817 -34.1373 -114.361 -229.719 397.543 -398.478 91.9944 PRESSAVG: 47704500 -15.8974 54.5376 2.13312 54.5376 -41.7307 -41.1894 2.13312 -41.1894 -9.20116 GPRESSAVG: 47704500 -14.6196 55.9162 4.60909 54.4564 -41.1704 -40.0674 2.65439 -43.7629 -8.64532 TIMING: 47704500 CPU: 57223.9, 0.00848269/step Wall: 57223.9, 0.00848269/step, 5.40889 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47704500 1889.4817 10241.5183 6873.5828 82.0854 -67652.0007 -693.9678 0.0000 0.0000 21960.9884 -27298.3120 310.3418 -49259.3004 -27119.9152 309.7033 84.4604 91.3799 309898.5115 -22.2764 -21.4784 PRESSURE: 47705000 -460.716 -327.359 324.811 -327.359 50.9912 -72.3997 324.811 -72.3997 -355.958 GPRESSURE: 47705000 -315.829 -328.379 228.925 -149.417 -25.8686 -119.237 420.72 -92.291 -329.619 PRESSAVG: 47705000 -26.272 3.72597 55.9146 3.72597 -11.3946 18.4238 55.9146 18.4238 5.08801 GPRESSAVG: 47705000 -25.2571 3.1102 55.2574 5.0482 -11.2539 18.1861 54.7884 20.2604 5.75007 TIMING: 47705000 CPU: 57228.2, 0.0084716/step Wall: 57228.2, 0.0084716/step, 5.40065 hours remaining, 3852.328125 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: 47705000 1887.7200 10303.7977 6908.9296 81.6362 -67743.4744 -689.1257 0.0000 0.0000 21767.9918 -27482.5249 307.6145 -49250.5167 -27318.4470 309.3372 -255.2276 -223.7720 309125.3690 -10.8595 -10.2536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47705000 WRITING COORDINATES TO DCD FILE AT STEP 47705000 WRITING COORDINATES TO RESTART FILE AT STEP 47705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47705500 610.459 -331.516 -337.352 -331.516 471.758 94.8544 -337.352 94.8544 -164.523 GPRESSURE: 47705500 615.859 -237.524 -447.493 -295.134 467.814 17.4897 -417.325 -25.2758 -139.326 PRESSAVG: 47705500 8.43537 -14.1321 9.88466 -14.1321 -19.5687 6.84962 9.88466 6.84962 1.59151 GPRESSAVG: 47705500 8.14866 -16.3226 10.4653 -15.9398 -18.5993 6.55887 9.9026 6.5893 2.04095 TIMING: 47705500 CPU: 57232.4, 0.00853559/step Wall: 57232.4, 0.00853559/step, 5.44025 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47705500 1855.6593 10458.5191 6921.1773 78.6857 -67788.4959 -591.1119 0.0000 0.0000 21953.0746 -27112.4918 310.2300 -49065.5664 -26950.8238 310.1067 305.8980 314.7823 309663.1575 -3.1806 -2.8032 LDB: ============= START OF LOAD BALANCING ============== 57238 LDB: ============== END OF LOAD BALANCING =============== 57238 LDB: =============== DONE WITH MIGRATION ================ 57238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57238.4 LDB: Largest compute 952 load 0.042104 is 14.1% of average load 0.298430 LDB: Average compute 0.010288 is 3.4% of average load 0.298430 LDB: TIME 57238.4 LOAD: AVG 0.29843 MAX 0.319582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57238.4 LOAD: AVG 0.29843 MAX 0.319582 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57238.4 LOAD: AVG 0.29843 MAX 0.314345 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57238.4 LDB: =============== DONE WITH MIGRATION ================ 57238.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47706000 126.254 398.829 229.718 398.829 -192.086 344.913 229.718 344.913 -367.868 GPRESSURE: 47706000 -72.4527 413.763 197.785 215.19 -136.965 427.135 310.259 343.801 -273.321 PRESSAVG: 47706000 129.975 -75.032 -18.1555 -75.032 -89.6679 -7.42877 -18.1555 -7.42877 -2.05682 GPRESSAVG: 47706000 130.495 -74.6474 -19.4204 -75.1398 -88.6383 -10.577 -15.5874 -6.42088 -1.80845 TIMING: 47706000 CPU: 57236.6, 0.00842417/step Wall: 57236.6, 0.00842417/step, 5.36807 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47706000 1836.7056 10286.8887 6814.0052 77.2194 -67650.7183 -789.7120 0.0000 0.0000 22001.3349 -27424.2765 310.9120 -49425.6114 -27250.3708 311.2965 -144.5668 -160.9129 310959.2436 12.7502 13.3494 PRESSURE: 47706500 583.251 374.727 301.16 374.727 234.804 -21.0232 301.16 -21.0232 151.341 GPRESSURE: 47706500 613.73 242.924 244.538 282.551 321.003 8.55228 148.545 -42.6029 110.286 PRESSAVG: 47706500 49.9699 -74.3774 -27.4173 -74.3774 -38.4171 38.6947 -27.4173 38.6947 -19.4511 GPRESSAVG: 47706500 50.5851 -74.2829 -25.0774 -77.1952 -38.3361 40.5253 -28.3064 37.6967 -19.2805 TIMING: 47706500 CPU: 57240.8, 0.00840354/step Wall: 57240.8, 0.00840354/step, 5.35376 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47706500 1816.6047 10386.5674 6886.5850 71.4281 -67730.4477 -592.7981 0.0000 0.0000 22000.1059 -27161.9547 310.8946 -49162.0606 -26992.6249 310.3733 323.1320 348.3396 310883.4956 -2.6328 -2.3438 PRESSURE: 47707000 -208.214 90.5987 -213.347 90.5987 455.854 -51.6817 -213.347 -51.6817 392.116 GPRESSURE: 47707000 -204.174 -13.1077 -146.583 -106.477 562.342 -0.53516 -207.492 -67.1052 378.894 PRESSAVG: 47707000 40.7096 2.12596 7.77069 2.12596 -58.0047 12.7804 7.77069 12.7804 -2.46597 GPRESSAVG: 47707000 40.3639 2.40262 7.30771 4.77154 -59.2317 11.1806 8.34101 13.7378 -2.22294 TIMING: 47707000 CPU: 57245, 0.00838005/step Wall: 57245, 0.00838005/step, 5.33763 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47707000 1859.1465 10205.3234 6878.7797 85.2637 -67831.7215 -460.8688 0.0000 0.0000 21940.1003 -27323.9768 310.0466 -49264.0771 -27157.6325 309.7678 213.2520 245.6871 310676.8401 -6.5870 -7.0303 PRESSURE: 47707500 -4.32447 -399.748 463.395 -399.748 -43.4738 79.5005 463.395 79.5005 370.216 GPRESSURE: 47707500 102.177 -201.689 438.825 -289.63 -23.7545 152.335 256.693 98.9508 367.665 PRESSAVG: 47707500 -48.517 19.6664 -77.8228 19.6664 5.45825 -1.27251 -77.8228 -1.27251 -7.80655 GPRESSAVG: 47707500 -49.4038 17.4577 -77.1194 19.3164 5.28592 -0.448703 -76.8725 -1.54311 -6.17717 TIMING: 47707500 CPU: 57249.2, 0.00841376/step Wall: 57249.2, 0.00841376/step, 5.35793 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47707500 1904.6346 10310.3604 6846.3770 83.1375 -67684.9531 -668.5761 0.0000 0.0000 21935.7298 -27273.2898 309.9849 -49209.0196 -27109.7846 309.8070 107.4725 148.6959 310916.2070 -16.9551 -16.7650 LDB: ============= START OF LOAD BALANCING ============== 57251.5 LDB: ============== END OF LOAD BALANCING =============== 57251.5 LDB: =============== DONE WITH MIGRATION ================ 57251.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57251.8 LDB: Largest compute 134 load 0.042444 is 14.3% of average load 0.297287 LDB: Average compute 0.010246 is 3.4% of average load 0.297287 LDB: TIME 57251.8 LOAD: AVG 0.297287 MAX 0.316495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57251.8 LOAD: AVG 0.297287 MAX 0.316495 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57251.8 LOAD: AVG 0.297287 MAX 0.313232 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57251.8 LDB: =============== DONE WITH MIGRATION ================ 57251.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47708000 106.191 -187.637 223.216 -187.637 633.022 -95.4175 223.216 -95.4175 68.3911 GPRESSURE: 47708000 264.685 -170.068 112.6 -63.1469 599.96 -20.4049 279.473 -67.0713 44.1119 PRESSAVG: 47708000 47.6856 -14.8454 -47.1939 -14.8454 -39.0136 -40.806 -47.1939 -40.806 -7.36824 GPRESSAVG: 47708000 47.974 -16.3502 -49.2141 -15.787 -37.4446 -41.4372 -45.3253 -41.8805 -8.04519 TIMING: 47708000 CPU: 57253.4, 0.00839408/step Wall: 57253.4, 0.00839408/step, 5.34423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47708000 1826.1248 10363.9923 6901.2561 88.0651 -67757.3065 -606.6532 0.0000 0.0000 22070.6631 -27113.8584 311.8917 -49184.5214 -26936.9283 310.5113 269.2016 302.9191 309695.5817 0.4346 0.8281 PRESSURE: 47708500 -843.115 377.277 108.5 377.277 -147.641 140.98 108.5 140.98 -483.952 GPRESSURE: 47708500 -641.591 168.752 161.285 105.535 -312.835 213.908 -83.9431 103.632 -541.735 PRESSAVG: 47708500 -33.1054 -73.0201 23.5548 -73.0201 105.989 30.0343 23.5548 30.0343 -2.34299 GPRESSAVG: 47708500 -36.2782 -72.4377 24.2521 -70.1033 107.893 30.4242 21.4094 30.932 -1.89803 TIMING: 47708500 CPU: 57257.6, 0.00838303/step Wall: 57257.6, 0.00838303/step, 5.33603 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47708500 1830.0040 10383.2973 6888.1282 83.9506 -67670.4727 -840.7421 0.0000 0.0000 22106.3165 -27219.5183 312.3955 -49325.8348 -27052.6597 311.2583 -491.5694 -498.7207 309952.9826 23.5136 23.2389 PRESSURE: 47709000 21.4962 73.2351 -5.60978 73.2351 202.09 101.381 -5.60978 101.381 49.1065 GPRESSURE: 47709000 0.327804 84.7845 98.8323 -72.6527 259.144 148.65 -236.948 -63.8954 34.5729 PRESSAVG: 47709000 24.2997 -40.4855 3.40395 -40.4855 23.3556 -6.06296 3.40395 -6.06296 4.35053 GPRESSAVG: 47709000 24.2822 -41.007 3.71118 -41.4598 22.2494 -4.73197 2.91262 -7.33893 4.80987 TIMING: 47709000 CPU: 57261.8, 0.00843456/step Wall: 57261.8, 0.00843456/step, 5.36766 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47709000 1901.6344 10284.9729 6843.9617 80.8667 -67805.3615 -635.9169 0.0000 0.0000 21928.9730 -27400.8698 309.8894 -49329.8428 -27235.7942 310.1540 90.8975 98.0149 309289.1044 17.3353 17.1138 LDB: ============= START OF LOAD BALANCING ============== 57264.9 LDB: ============== END OF LOAD BALANCING =============== 57264.9 LDB: =============== DONE WITH MIGRATION ================ 57264.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57265.3 LDB: Largest compute 952 load 0.046362 is 15.6% of average load 0.297206 LDB: Average compute 0.010213 is 3.4% of average load 0.297206 LDB: TIME 57265.3 LOAD: AVG 0.297206 MAX 0.321263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57265.3 LOAD: AVG 0.297206 MAX 0.321263 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57265.3 LOAD: AVG 0.297206 MAX 0.313468 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57265.3 LDB: =============== DONE WITH MIGRATION ================ 57265.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47709500 203.464 32.7834 36.747 32.7834 69.6816 -199.752 36.747 -199.752 122.155 GPRESSURE: 47709500 67.5751 -104.59 53.5501 -69.4969 106.927 -266.569 -46.4728 -319.526 243.779 PRESSAVG: 47709500 -4.53983 -3.5654 7.94303 -3.5654 9.56527 -51.6188 7.94303 -51.6188 -27.0533 GPRESSAVG: 47709500 -5.63857 -5.74643 6.70778 -5.54318 9.68357 -50.764 9.20424 -52.0947 -25.9694 TIMING: 47709500 CPU: 57266.1, 0.00842663/step Wall: 57266.1, 0.00842663/step, 5.36144 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47709500 1860.9597 10399.3563 6826.0575 87.5935 -68102.1301 -490.4583 0.0000 0.0000 21946.2714 -27472.3500 310.1338 -49418.6215 -27303.9809 308.8027 131.7669 139.4271 310555.0221 -7.3426 -7.3081 WRITING COORDINATES TO DCD FILE AT STEP 47710000 WRITING COORDINATES TO RESTART FILE AT STEP 47710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47710000 91.3112 -139.479 -257.563 -139.479 -454.717 167.193 -257.563 167.193 -196.529 GPRESSURE: 47710000 67.6588 -279.293 -353.71 10.3803 -448.672 172.801 -146.87 221.421 -138.895 PRESSAVG: 47710000 -46.4607 -33.8324 12.7236 -33.8324 91.9873 -28.9999 12.7236 -28.9999 -44.3091 GPRESSAVG: 47710000 -48.0991 -36.5998 12.4834 -33.0642 90.851 -28.9479 10.1914 -27.1191 -42.821 TIMING: 47710000 CPU: 57270.3, 0.00845553/step Wall: 57270.3, 0.00845553/step, 5.37866 hours remaining, 3852.328125 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: 47710000 1904.5651 10290.4812 6853.3114 72.6243 -67725.5377 -637.1202 0.0000 0.0000 21931.7629 -27309.9132 309.9288 -49241.6760 -27147.0894 309.5870 -186.6448 -173.3025 312009.1662 0.4058 -0.0231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47710000 PRESSURE: 47710500 -790.857 20.5594 -359.071 20.5594 -1176.54 13.4878 -359.071 13.4878 -1219.15 GPRESSURE: 47710500 -706.275 -42.0681 -356.851 47.4792 -1155.53 -84.9783 -333.899 -82.883 -1173.61 PRESSAVG: 47710500 -70.9823 5.18962 -86.3211 5.18962 59.8385 17.5952 -86.3211 17.5952 21.8573 GPRESSAVG: 47710500 -72.5316 4.68078 -88.8879 2.65566 60.6503 17.2609 -87.3727 15.6795 20.8864 TIMING: 47710500 CPU: 57274.5, 0.00841689/step Wall: 57274.5, 0.00841689/step, 5.35291 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47710500 1927.4998 10307.0123 6837.2385 89.3336 -67493.9676 -932.8639 0.0000 0.0000 21790.4605 -27475.2868 307.9320 -49265.7473 -27297.9940 308.4931 -1062.1814 -1011.8036 311418.1250 3.5712 3.0017 LDB: ============= START OF LOAD BALANCING ============== 57278.4 LDB: ============== END OF LOAD BALANCING =============== 57278.4 LDB: =============== DONE WITH MIGRATION ================ 57278.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57278.7 LDB: Largest compute 952 load 0.045150 is 15.1% of average load 0.298350 LDB: Average compute 0.010230 is 3.4% of average load 0.298350 LDB: TIME 57278.7 LOAD: AVG 0.29835 MAX 0.323456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57278.8 LOAD: AVG 0.29835 MAX 0.323456 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57278.8 LOAD: AVG 0.29835 MAX 0.314351 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57278.8 LDB: =============== DONE WITH MIGRATION ================ 57278.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47711000 -172.682 -19.9123 108.805 -19.9123 -4.8516 130.433 108.805 130.433 303.391 GPRESSURE: 47711000 -166.648 -60.8121 156.875 -56.5557 -91.8452 182.372 145.771 150.649 403.074 PRESSAVG: 47711000 -26.9588 39.8244 0.8145 39.8244 10.9199 -24.15 0.8145 -24.15 5.29054 GPRESSAVG: 47711000 -26.9429 42.3859 3.73336 37.5507 9.95635 -24.9368 1.04556 -21.2727 4.07103 TIMING: 47711000 CPU: 57278.7, 0.0084208/step Wall: 57278.7, 0.0084208/step, 5.35423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47711000 1931.0046 10307.3279 6851.9968 84.7225 -67559.6808 -739.4462 0.0000 0.0000 21920.7194 -27203.3559 309.7728 -49124.0753 -27019.8254 309.3904 41.9527 48.1936 310321.8723 -3.5828 -4.3052 PRESSURE: 47711500 -407.815 566.874 203.332 566.874 -382.918 422.843 203.332 422.843 -374.925 GPRESSURE: 47711500 -476.957 575.251 186.418 429.313 -405.049 438.453 172.452 299.892 -240.75 PRESSAVG: 47711500 0.859099 -42.5598 -3.09144 -42.5598 -35.9543 -8.38295 -3.09144 -8.38295 -12.6484 GPRESSAVG: 47711500 -0.213977 -42.6602 -3.38809 -42.0461 -33.8274 -8.89479 -4.22993 -9.12979 -13.136 TIMING: 47711500 CPU: 57282.9, 0.00839156/step Wall: 57282.9, 0.00839156/step, 5.33447 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47711500 1892.4380 10307.1848 6885.2330 78.8438 -67543.2437 -800.3884 0.0000 0.0000 22007.4661 -27172.4663 310.9986 -49179.9324 -27010.5840 309.2968 -388.5527 -374.2520 311859.1224 -15.9145 -15.7258 PRESSURE: 47712000 -145.709 -64.1994 -340.998 -64.1994 -197.451 161.379 -340.998 161.379 271.8 GPRESSURE: 47712000 -90.2635 -74.9064 -383.347 -115.402 -178.54 211.926 -183.167 45.689 245.377 PRESSAVG: 47712000 -0.830511 -82.1111 -18.3946 -82.1111 -24.9326 -36.8371 -18.3946 -36.8371 -7.74479 GPRESSAVG: 47712000 0.423047 -80.6803 -18.3724 -82.0448 -26.1762 -36.2969 -19.2421 -34.2194 -8.46221 TIMING: 47712000 CPU: 57287.1, 0.00838921/step Wall: 57287.1, 0.00838921/step, 5.33181 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47712000 1833.7320 10324.4802 6910.0021 80.9709 -67816.7568 -488.9206 0.0000 0.0000 21835.5924 -27320.8999 308.5698 -49156.4923 -27159.2306 310.1563 -23.7864 -7.8089 311538.2685 -11.1693 -11.4051 LDB: ============= START OF LOAD BALANCING ============== 57291.8 LDB: ============== END OF LOAD BALANCING =============== 57291.8 LDB: =============== DONE WITH MIGRATION ================ 57291.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57292.2 LDB: Largest compute 134 load 0.043061 is 14.4% of average load 0.298095 LDB: Average compute 0.010232 is 3.4% of average load 0.298095 LDB: TIME 57292.2 LOAD: AVG 0.298095 MAX 0.318564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57292.2 LOAD: AVG 0.298095 MAX 0.318564 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57292.2 LOAD: AVG 0.298095 MAX 0.314437 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57292.2 LDB: =============== DONE WITH MIGRATION ================ 57292.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47712500 387.344 155.838 -118.895 155.838 -170.935 282.906 -118.895 282.906 450.217 GPRESSURE: 47712500 391.603 188.605 -196.311 27.5341 -117.669 363.922 -73.6299 217.239 459.177 PRESSAVG: 47712500 -12.2606 25.4555 -6.27831 25.4555 48.7489 27.9186 -6.27831 27.9186 -4.18861 GPRESSAVG: 47712500 -15.0155 24.0419 -7.21946 23.9097 46.6855 26.519 -5.0129 27.9345 -2.61978 TIMING: 47712500 CPU: 57291.3, 0.00840704/step Wall: 57291.3, 0.00840704/step, 5.34198 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47712500 1821.1232 10251.9748 6884.9217 87.9986 -67856.1942 -492.4631 0.0000 0.0000 22138.6109 -27164.0281 312.8519 -49302.6391 -26991.8069 310.9811 222.2089 244.3703 311599.4566 10.7666 9.6834 PRESSURE: 47713000 502.865 228.464 576.573 228.464 579.124 622.099 576.573 622.099 174.406 GPRESSURE: 47713000 548.387 156.834 459.892 213.435 700.641 559.773 666.122 447.636 69.9565 PRESSAVG: 47713000 -8.06674 44.8103 11.2517 44.8103 16.6658 49.743 11.2517 49.743 16.9536 GPRESSAVG: 47713000 -9.0271 43.5958 10.0325 43.9167 16.4913 47.0785 11.9381 49.7014 15.9088 TIMING: 47713000 CPU: 57295.5, 0.00840769/step Wall: 57295.5, 0.00840769/step, 5.34122 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47713000 1873.8140 10363.1848 6848.5075 87.4866 -67710.4282 -604.9803 0.0000 0.0000 21887.0483 -27255.3673 309.2969 -49142.4156 -27089.4139 310.8993 418.7985 439.6614 311472.7226 8.5175 7.7910 PRESSURE: 47713500 356.926 55.9518 -183.223 55.9518 -347.425 268.051 -183.223 268.051 -86.9975 GPRESSURE: 47713500 332.025 95.9035 -119.7 20.4551 -313.54 335.199 -381.365 108.488 -91.2078 PRESSAVG: 47713500 50.2016 79.8099 -2.46997 79.8099 0.190063 11.1895 -2.46997 11.1895 0.252632 GPRESSAVG: 47713500 49.7612 79.5235 -2.35522 78.9377 0.513416 11.5775 -3.36248 12.4847 2.60507 TIMING: 47713500 CPU: 57299.7, 0.00838957/step Wall: 57299.7, 0.00838957/step, 5.32854 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47713500 1853.9166 10390.2185 6911.2335 84.8518 -67538.3577 -863.7979 0.0000 0.0000 21896.1796 -27265.7555 309.4260 -49161.9351 -27085.9136 309.9543 -25.8320 -24.2409 311186.0415 16.8814 17.6266 LDB: ============= START OF LOAD BALANCING ============== 57305.3 LDB: ============== END OF LOAD BALANCING =============== 57305.3 LDB: =============== DONE WITH MIGRATION ================ 57305.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57305.6 LDB: Largest compute 2940 load 0.041408 is 13.9% of average load 0.297076 LDB: Average compute 0.010182 is 3.4% of average load 0.297076 LDB: TIME 57305.6 LOAD: AVG 0.297076 MAX 0.318052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57305.6 LOAD: AVG 0.297076 MAX 0.318052 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57305.6 LOAD: AVG 0.297076 MAX 0.313205 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57305.6 LDB: =============== DONE WITH MIGRATION ================ 57305.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47714000 -982.445 -188.324 252.027 -188.324 -163.595 -204.747 252.027 -204.747 -98.1231 GPRESSURE: 47714000 -967.743 -293.55 222.307 -287.279 -101.896 -253.24 248.362 -172.972 -240.317 PRESSAVG: 47714000 -66.6382 23.4099 -27.7136 23.4099 117.807 30.5995 -27.7136 30.5995 20.2445 GPRESSAVG: 47714000 -69.5771 22.8209 -31.2094 20.7989 118.126 29.504 -25.5977 28.3347 21.0045 TIMING: 47714000 CPU: 57303.9, 0.0084251/step Wall: 57303.9, 0.0084251/step, 5.34994 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47714000 1893.5051 10287.7548 6783.4994 84.8981 -67660.0997 -627.0333 0.0000 0.0000 21935.5272 -27301.9483 309.9820 -49237.4755 -27132.1842 309.6792 -414.7212 -436.6523 311777.2507 23.8043 23.1845 PRESSURE: 47714500 484.256 291.186 84.3214 291.186 -361.23 -45.0895 84.3214 -45.0895 -60.6302 GPRESSURE: 47714500 510.063 287.932 109.331 374.676 -204.363 12.3398 5.08473 -25.6542 -124.248 PRESSAVG: 47714500 -81.5854 53.5871 65.1628 53.5871 27.5524 -26.4958 65.1628 -26.4958 7.36824 GPRESSAVG: 47714500 -79.9399 53.0665 65.9548 53.4507 25.2753 -25.5255 66.4777 -22.7934 5.11258 TIMING: 47714500 CPU: 57308.1, 0.00840577/step Wall: 57308.1, 0.00840577/step, 5.33649 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47714500 1936.1257 10222.1736 6820.0392 82.1609 -67745.9855 -429.7075 0.0000 0.0000 22145.7755 -26969.4181 312.9531 -49115.1936 -26792.9186 310.0052 20.7986 60.4841 312202.0607 -15.5549 -16.5173 WRITING COORDINATES TO DCD FILE AT STEP 47715000 WRITING COORDINATES TO RESTART FILE AT STEP 47715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47715000 49.5516 179.784 -107.495 179.784 -700.851 -231.861 -107.495 -231.861 -521.082 GPRESSURE: 47715000 -101.488 -56.9594 1.94724 290.178 -469.78 -345.162 -12.772 -232.317 -483.027 PRESSAVG: 47715000 -86.5156 87.5566 28.7321 87.5566 56.3441 -21.8863 28.7321 -21.8863 -20.0711 GPRESSAVG: 47715000 -86.1128 88.2654 29.1809 88.1087 58.3633 -21.9372 27.5593 -25.082 -20.5635 TIMING: 47715000 CPU: 57312.3, 0.00842121/step Wall: 57312.3, 0.00842121/step, 5.34513 hours remaining, 3852.328125 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: 47715000 1927.9366 10342.5159 6884.4079 82.7975 -67479.8441 -727.9060 0.0000 0.0000 21733.3925 -27236.6997 307.1255 -48970.0922 -27056.4246 310.5491 -390.7939 -351.4314 311866.7672 -16.7476 -16.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47715000 PRESSURE: 47715500 194.925 -103.277 -29.8156 -103.277 173.4 158.042 -29.8156 158.042 118.27 GPRESSURE: 47715500 223.756 -14.1094 -20.4723 -121.222 265.202 93.4174 -126.692 128.89 -26.7457 PRESSAVG: 47715500 45.6797 -5.38395 -41.6888 -5.38395 -34.6579 39.1707 -41.6888 39.1707 9.88754 GPRESSAVG: 47715500 46.9176 -4.30077 -42.0125 -5.3484 -33.775 39.5287 -42.665 41.0286 9.85227 TIMING: 47715500 CPU: 57316.5, 0.00838406/step Wall: 57316.5, 0.00838406/step, 5.32038 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47715500 1882.3116 10344.1455 6854.5643 87.5860 -67514.6496 -719.4582 0.0000 0.0000 22017.6757 -27047.8246 311.1429 -49065.5003 -26871.9280 310.5818 162.1981 154.0708 311360.6638 6.9698 7.6649 LDB: ============= START OF LOAD BALANCING ============== 57318.7 LDB: ============== END OF LOAD BALANCING =============== 57318.8 LDB: =============== DONE WITH MIGRATION ================ 57318.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57319.1 LDB: Largest compute 952 load 0.039690 is 13.3% of average load 0.297417 LDB: Average compute 0.010222 is 3.4% of average load 0.297417 LDB: TIME 57319.1 LOAD: AVG 0.297417 MAX 0.322062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57319.1 LOAD: AVG 0.297417 MAX 0.322062 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57319.1 LOAD: AVG 0.297417 MAX 0.313699 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57319.1 LDB: =============== DONE WITH MIGRATION ================ 57319.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47716000 212.825 39.1352 75.7557 39.1352 726.889 57.7177 75.7557 57.7177 408.842 GPRESSURE: 47716000 173.895 18.157 60.6258 -82.1644 752.35 -78.8309 301.687 84.8802 381.523 PRESSAVG: 47716000 18.278 -7.64071 58.3884 -7.64071 5.18942 0.281849 58.3884 0.281849 -18.3705 GPRESSAVG: 47716000 16.7823 -8.66596 57.0245 -7.44634 5.93735 0.311699 59.7968 0.584946 -17.8179 TIMING: 47716000 CPU: 57320.7, 0.00838769/step Wall: 57320.7, 0.00838769/step, 5.32152 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47716000 1835.5277 10388.1036 6856.4746 81.4135 -68142.1082 -330.8759 0.0000 0.0000 21910.3565 -27401.1083 309.6263 -49311.4648 -27226.6868 309.6769 449.5186 435.9226 311116.4615 1.6990 1.6339 PRESSURE: 47716500 320.833 222.129 14.0944 222.129 -122.939 -41.6654 14.0944 -41.6654 812.94 GPRESSURE: 47716500 266.472 199.353 68.9425 112.234 38.5563 104.444 -0.900324 45.7283 786.909 PRESSAVG: 47716500 29.4058 6.67738 21.9894 6.67738 15.1742 2.15971 21.9894 2.15971 -21.2773 GPRESSAVG: 47716500 28.2291 7.66911 22.0736 7.33079 15.8049 2.10628 21.4702 -0.442592 -22.5259 TIMING: 47716500 CPU: 57324.9, 0.00840749/step Wall: 57324.9, 0.00840749/step, 5.33292 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47716500 1885.7257 10432.4334 6815.9081 85.3281 -68103.3621 -423.9852 0.0000 0.0000 21871.7488 -27436.2033 309.0807 -49307.9521 -27266.5038 309.6797 336.9446 363.9792 311009.0749 7.7676 7.1694 PRESSURE: 47717000 201.279 499.391 -211.216 499.391 57.0881 -81.203 -211.216 -81.203 -336.634 GPRESSURE: 47717000 251.642 387.988 -18.3428 213.982 -31.9112 -16.9786 -60.5088 -179.016 -277.259 PRESSAVG: 47717000 34.4571 17.7569 -2.46125 17.7569 -28.5034 -8.04916 -2.46125 -8.04916 4.12579 GPRESSAVG: 47717000 35.0866 18.0836 -1.75555 15.2747 -29.2005 -7.27456 -2.01624 -6.62393 4.69107 TIMING: 47717000 CPU: 57329.1, 0.00839487/step Wall: 57329.1, 0.00839487/step, 5.32374 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47717000 1846.6463 10255.4156 6880.3975 79.0187 -67650.0035 -671.0162 0.0000 0.0000 21915.7877 -27343.7539 309.7031 -49259.5416 -27171.6458 309.2389 -26.0889 -19.1760 311833.3619 3.3598 3.5257 LDB: ============= START OF LOAD BALANCING ============== 57332.2 LDB: ============== END OF LOAD BALANCING =============== 57332.2 LDB: =============== DONE WITH MIGRATION ================ 57332.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57332.5 LDB: Largest compute 754 load 0.039662 is 13.4% of average load 0.296864 LDB: Average compute 0.010217 is 3.4% of average load 0.296864 LDB: TIME 57332.5 LOAD: AVG 0.296864 MAX 0.322613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57332.5 LOAD: AVG 0.296864 MAX 0.322613 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57332.5 LOAD: AVG 0.296864 MAX 0.313108 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57332.5 LDB: =============== DONE WITH MIGRATION ================ 57332.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47717500 -476.892 141.123 -89.7884 141.123 -56.985 246.102 -89.7884 246.102 -743.916 GPRESSURE: 47717500 -643.38 49.4023 -62.1262 148.236 83.2378 181.194 28.9743 115.427 -658.312 PRESSAVG: 47717500 12.9646 75.7701 54.1487 75.7701 17.5711 -41.0643 54.1487 -41.0643 35.0148 GPRESSAVG: 47717500 13.1248 76.1067 54.1663 75.95 18.0306 -38.6606 54.7996 -42.1488 36.392 TIMING: 47717500 CPU: 57333.4, 0.00848108/step Wall: 57333.4, 0.00848108/step, 5.37724 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47717500 1849.6745 10298.2587 6947.9257 96.0894 -67758.4629 -680.8668 0.0000 0.0000 22058.0551 -27189.3262 311.7135 -49247.3814 -27020.4446 309.7224 -425.9309 -406.1513 310555.9726 21.8501 22.5158 PRESSURE: 47718000 -146.182 -130.836 363.022 -130.836 -105.709 12.6837 363.022 12.6837 529.777 GPRESSURE: 47718000 20.3274 -98.1656 374.879 -212.709 -61.2889 -26.6366 133.875 -158.076 387.638 PRESSAVG: 47718000 18.9213 6.88156 45.5355 6.88156 -64.1131 37.3275 45.5355 37.3275 16.9569 GPRESSAVG: 47718000 19.3324 5.40069 42.8091 7.69544 -61.9056 38.0557 43.8411 36.181 16.5545 TIMING: 47718000 CPU: 57337.6, 0.0084412/step Wall: 57337.6, 0.0084412/step, 5.35078 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47718000 1862.0636 10329.1237 6818.8644 83.5167 -67767.7489 -497.1286 0.0000 0.0000 21888.2510 -27283.0581 309.3139 -49171.3091 -27118.2287 309.4163 92.6286 115.5588 310952.6456 -9.4116 -8.6729 PRESSURE: 47718500 779.029 165.089 -467.276 165.089 244.783 -132.183 -467.276 -132.183 567.754 GPRESSURE: 47718500 873.108 135.204 -373.091 95.2469 307.078 -194.867 -431.678 59.1149 540.624 PRESSAVG: 47718500 53.8407 48.2933 -21.2287 48.2933 36.7728 -33.4317 -21.2287 -33.4317 20.2587 GPRESSAVG: 47718500 56.5496 48.0678 -19.8559 47.6989 37.0567 -33.5974 -23.1565 -33.8888 18.0017 TIMING: 47718500 CPU: 57341.8, 0.00841812/step Wall: 57341.8, 0.00841812/step, 5.33498 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47718500 1840.4740 10338.0449 6846.1324 79.9555 -68182.1181 -463.1018 0.0000 0.0000 21890.2643 -27650.3489 309.3424 -49540.6132 -27481.9759 309.8111 530.5221 573.6034 310176.0962 36.9574 37.2027 LDB: ============= START OF LOAD BALANCING ============== 57345.7 LDB: ============== END OF LOAD BALANCING =============== 57345.7 LDB: =============== DONE WITH MIGRATION ================ 57345.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57346 LDB: Largest compute 952 load 0.044091 is 14.8% of average load 0.298500 LDB: Average compute 0.010274 is 3.4% of average load 0.298500 LDB: TIME 57346 LOAD: AVG 0.2985 MAX 0.321929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57346 LOAD: AVG 0.2985 MAX 0.321929 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57346 LOAD: AVG 0.2985 MAX 0.314799 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57346 LDB: =============== DONE WITH MIGRATION ================ 57346 Info: useSync: 1 useProxySync: 0 PRESSURE: 47719000 257.926 -289.028 -255.272 -289.028 -502.741 219.285 -255.272 219.285 -177.17 GPRESSURE: 47719000 196.047 -361.647 -300.771 -173.641 -436.334 499.464 -303.93 246.76 -146.093 PRESSAVG: 47719000 102.58 17.3628 -25.4768 17.3628 -88.5034 -20.5314 -25.4768 -20.5314 9.16581 GPRESSAVG: 47719000 101.634 16.6035 -28.1287 20.4682 -88.3302 -23.5382 -22.3731 -18.4496 9.88326 TIMING: 47719000 CPU: 57346, 0.00841454/step Wall: 57346, 0.00841455/step, 5.33155 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47719000 1867.2443 10385.6199 6862.4524 88.1153 -68088.7658 -499.8344 0.0000 0.0000 21906.3945 -27478.7737 309.5703 -49385.1683 -27310.4489 308.5537 -140.6616 -128.7931 311440.2114 7.7474 7.7289 PRESSURE: 47719500 983.049 -103.08 184.99 -103.08 56.9106 -258.535 184.99 -258.535 532.515 GPRESSURE: 47719500 841.647 -219.278 56.5574 -66.9397 228.171 -355.915 92.4002 -255.534 601.729 PRESSAVG: 47719500 28.795 17.466 36.6586 17.466 -11.0133 54.4075 36.6586 54.4075 7.76927 GPRESSAVG: 47719500 28.4407 15.6749 39.1046 16.4595 -10.4236 56.2466 34.4191 54.5427 5.80576 TIMING: 47719500 CPU: 57350.2, 0.00843529/step Wall: 57350.2, 0.00843529/step, 5.34352 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47719500 1856.1871 10142.2833 6827.6876 94.7542 -67784.5027 -573.0981 0.0000 0.0000 22159.6342 -27277.0546 313.1490 -49436.6887 -27097.6227 309.4031 524.1582 557.1825 309503.2746 8.5170 7.9410 WRITING COORDINATES TO DCD FILE AT STEP 47720000 WRITING COORDINATES TO RESTART FILE AT STEP 47720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47720000 456.009 214.534 88.5955 214.534 -312.51 -164.864 88.5955 -164.864 -234.139 GPRESSURE: 47720000 470.537 114 188.407 89.7061 -313.664 -114.251 -65.3556 -5.26904 -162.935 PRESSAVG: 47720000 -42.7759 49.1558 -56.1364 49.1558 -20.0677 -94.3455 -56.1364 -94.3455 2.90812 GPRESSAVG: 47720000 -42.4648 47.7832 -55.1465 47.3085 -22.1438 -95.5083 -53.6899 -96 4.22873 TIMING: 47720000 CPU: 57354.4, 0.00839839/step Wall: 57354.4, 0.00839839/step, 5.31898 hours remaining, 3852.328125 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: 47720000 1927.0133 10368.8827 6859.9381 88.5643 -67714.1774 -614.0475 0.0000 0.0000 21787.4992 -27296.3275 307.8902 -49083.8266 -27136.4507 309.9183 -30.2134 -2.0210 311031.9641 -19.9785 -20.1266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47720000 LDB: ============= START OF LOAD BALANCING ============== 57359.2 LDB: ============== END OF LOAD BALANCING =============== 57359.2 LDB: =============== DONE WITH MIGRATION ================ 57359.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57359.5 LDB: Largest compute 952 load 0.046268 is 15.6% of average load 0.296546 LDB: Average compute 0.010198 is 3.4% of average load 0.296546 LDB: TIME 57359.5 LOAD: AVG 0.296546 MAX 0.320393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57359.5 LOAD: AVG 0.296546 MAX 0.320393 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57359.5 LOAD: AVG 0.296546 MAX 0.312124 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57359.5 LDB: =============== DONE WITH MIGRATION ================ 57359.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47720500 62.8225 -59.7763 -155.482 -59.7763 27.7997 250.362 -155.482 250.362 301.934 GPRESSURE: 47720500 116.768 -78.824 -124.574 72.829 170.526 295.332 -165.127 279.771 190.202 PRESSAVG: 47720500 -5.32386 101.543 -14.7498 101.543 32.8198 19.2565 -14.7498 19.2565 23.6236 GPRESSAVG: 47720500 -4.49973 103.738 -14.3117 99.5482 32.9023 17.341 -14.0167 18.8272 23.6862 TIMING: 47720500 CPU: 57358.6, 0.00847262/step Wall: 57358.6, 0.00847262/step, 5.36482 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47720500 1823.6315 10253.2596 6857.1210 81.7352 -67777.7604 -567.6002 0.0000 0.0000 21831.7546 -27497.8587 308.5155 -49329.6133 -27326.1920 309.9869 130.8521 159.1652 310876.5738 17.0398 17.3629 PRESSURE: 47721000 -66.0571 329.795 75.2398 329.795 -653.956 -311.514 75.2398 -311.514 -267.361 GPRESSURE: 47721000 -189.342 509.068 96.6017 367.197 -496.092 -432.53 121.737 2.34786 -234.359 PRESSAVG: 47721000 41.4885 42.4733 -30.2995 42.4733 -0.0607653 -31.4002 -30.2995 -31.4002 4.53394 GPRESSAVG: 47721000 39.9456 42.1984 -30.9911 44.7917 -1.83429 -30.1924 -32.4051 -32.0116 3.05865 TIMING: 47721000 CPU: 57362.9, 0.0084305/step Wall: 57362.9, 0.0084305/step, 5.33697 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47721000 1840.0902 10387.5358 6858.6116 90.7134 -67629.4047 -749.2778 0.0000 0.0000 21982.0600 -27219.6714 310.6396 -49201.7314 -27055.2882 310.5315 -329.1247 -306.5977 309889.4447 15.3205 13.7233 PRESSURE: 47721500 -411.564 -347.244 -262.397 -347.244 -335.585 101.57 -262.397 101.57 -776.387 GPRESSURE: 47721500 -508.356 -242.777 -175.416 -407.374 -260.911 -66.4703 -124.71 32.8811 -711.27 PRESSAVG: 47721500 -48.3593 10.0228 -25.2783 10.0228 46.2849 4.71204 -25.2783 4.71204 -9.1857 GPRESSAVG: 47721500 -49.0802 11.2369 -25.0597 9.57252 44.5235 2.49264 -26.5201 2.44342 -7.50058 TIMING: 47721500 CPU: 57367.1, 0.00838822/step Wall: 57367.1, 0.00838822/step, 5.30904 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47721500 1939.6168 10280.7782 6775.7676 75.0293 -67696.5633 -820.8427 0.0000 0.0000 21907.8894 -27538.3248 309.5914 -49446.2142 -27365.1346 309.1480 -507.8450 -493.5123 310669.6620 -3.7534 -4.0191 LDB: ============= START OF LOAD BALANCING ============== 57372.7 LDB: ============== END OF LOAD BALANCING =============== 57372.7 LDB: =============== DONE WITH MIGRATION ================ 57372.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57373 LDB: Largest compute 128 load 0.038608 is 13.0% of average load 0.297756 LDB: Average compute 0.010226 is 3.4% of average load 0.297756 LDB: TIME 57373 LOAD: AVG 0.297756 MAX 0.324504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57373 LOAD: AVG 0.297756 MAX 0.324504 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57373 LOAD: AVG 0.297756 MAX 0.314025 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57373 LDB: =============== DONE WITH MIGRATION ================ 57373 Info: useSync: 1 useProxySync: 0 PRESSURE: 47722000 248.534 -210.619 -240.55 -210.619 1.97467 -77.2409 -240.55 -77.2409 164.737 GPRESSURE: 47722000 226.879 -230.694 -166.629 -385.16 96.0767 -165.74 -106.899 -145.482 179.038 PRESSAVG: 47722000 -14.3965 -12.4187 -53.8077 -12.4187 6.4807 45.43 -53.8077 45.43 6.26838 GPRESSAVG: 47722000 -14.483 -13.5444 -54.5331 -11.4507 6.83617 48.7691 -52.7753 45.7068 7.07382 TIMING: 47722000 CPU: 57371.3, 0.00847207/step Wall: 57371.3, 0.00847207/step, 5.36094 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47722000 1883.5705 10285.7865 6830.1957 90.3801 -67724.4755 -677.5548 0.0000 0.0000 21807.4362 -27504.6613 308.1719 -49312.0974 -27330.5159 309.1367 138.4150 167.3311 310637.6709 -0.5491 -0.1910 PRESSURE: 47722500 -471.944 286.081 -253.134 286.081 -453.424 -299.947 -253.134 -299.947 -278.242 GPRESSURE: 47722500 -436.196 251.772 -177.103 38.1775 -466.461 -424.218 -47.1843 -292.857 -218.88 PRESSAVG: 47722500 -51.478 -5.95689 -18.63 -5.95689 30.9433 -15.9839 -18.63 -15.9839 -4.05278 GPRESSAVG: 47722500 -50.0183 -3.58839 -15.6311 -7.18863 29.2493 -18.2021 -21.1174 -14.9986 -4.23898 TIMING: 47722500 CPU: 57375.5, 0.00838765/step Wall: 57375.5, 0.00838765/step, 5.30635 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47722500 1859.3844 10334.0106 6849.5901 92.2666 -67621.4349 -907.8296 0.0000 0.0000 21870.4343 -27523.5785 309.0621 -49394.0128 -27345.1130 309.3297 -401.2034 -373.8456 310983.1409 -8.1958 -8.3360 PRESSURE: 47723000 -48.9164 -246.922 254.327 -246.922 -548.826 -149.193 254.327 -149.193 52.1419 GPRESSURE: 47723000 -32.9191 -319.18 384.548 -193.559 -497.245 -203.385 182.819 -52.9823 46.5923 PRESSAVG: 47723000 13.023 20.1972 -8.13988 20.1972 -23.3983 -5.77048 -8.13988 -5.77048 35.5061 GPRESSAVG: 47723000 13.8404 19.1942 -7.54682 20.5534 -25.4198 -6.86838 -7.9816 -4.37467 36.0751 TIMING: 47723000 CPU: 57379.7, 0.00842861/step Wall: 57379.7, 0.00842861/step, 5.33109 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47723000 1861.5443 10371.6087 6817.7823 75.0192 -68269.9215 -426.5202 0.0000 0.0000 21762.4489 -27808.0384 307.5362 -49570.4873 -27640.3630 308.2315 -181.8669 -161.1904 309593.9264 8.3769 8.1652 PRESSURE: 47723500 34.8172 -3.60361 171.77 -3.60361 -554.711 -203.627 171.77 -203.627 -16.7011 GPRESSURE: 47723500 -106.762 226.711 179.083 -258.881 -300.109 -161.108 6.52994 -293.688 -105.53 PRESSAVG: 47723500 -7.84552 -17.8124 -55.2434 -17.8124 10.4487 3.33797 -55.2434 3.33797 9.57195 GPRESSAVG: 47723500 -10.864 -18.7311 -54.2514 -17.4073 10.7482 4.41079 -54.6499 5.65607 9.18772 TIMING: 47723500 CPU: 57383.9, 0.00842388/step Wall: 57383.9, 0.00842388/step, 5.32693 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47723500 1901.3585 10345.1994 6824.2399 75.5768 -67832.3486 -660.0553 0.0000 0.0000 21820.4511 -27525.5783 308.3558 -49346.0293 -27353.6068 308.1874 -178.8649 -170.8007 310969.8718 4.0584 3.0240 LDB: ============= START OF LOAD BALANCING ============== 57386.1 LDB: ============== END OF LOAD BALANCING =============== 57386.1 LDB: =============== DONE WITH MIGRATION ================ 57386.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57386.5 LDB: Largest compute 952 load 0.042543 is 14.3% of average load 0.297749 LDB: Average compute 0.010235 is 3.4% of average load 0.297749 LDB: TIME 57386.5 LOAD: AVG 0.297749 MAX 0.320996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57386.5 LOAD: AVG 0.297749 MAX 0.320996 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57386.5 LOAD: AVG 0.297749 MAX 0.313286 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57386.5 LDB: =============== DONE WITH MIGRATION ================ 57386.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47724000 99.4796 -140.003 -137.706 -140.003 -754.836 -237.353 -137.706 -237.353 235.107 GPRESSURE: 47724000 57.7313 -152.701 -226.07 -45.8749 -661.164 -253.117 -146.259 -281.199 289.782 PRESSAVG: 47724000 -68.6758 -23.6303 -17.7995 -23.6303 62.2442 22.6131 -17.7995 22.6131 3.57498 GPRESSAVG: 47724000 -67.3745 -21.9748 -15.8144 -23.0663 63.0596 21.6182 -16.5595 23.0138 0.821892 TIMING: 47724000 CPU: 57388.1, 0.00845555/step Wall: 57388.1, 0.00845555/step, 5.34579 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47724000 1880.8905 10340.8426 6865.9854 85.9610 -67972.7573 -694.0142 0.0000 0.0000 21927.2921 -27565.7999 309.8656 -49493.0920 -27388.9954 309.3947 -140.0829 -104.5500 310216.5674 -0.9522 -1.1643 PRESSURE: 47724500 -594.523 255.873 -708.711 255.873 -478.48 -428.534 -708.711 -428.534 -1258.58 GPRESSURE: 47724500 -547.501 387.764 -744.139 207.667 -522.829 -464.586 -658.416 -297.108 -1155.99 PRESSAVG: 47724500 -8.58681 11.1746 -22.7785 11.1746 21.958 -8.15196 -22.7785 -8.15196 -20.8618 GPRESSAVG: 47724500 -7.0687 11.0972 -22.5293 10.4074 20.2975 -7.53256 -24.9808 -7.41411 -21.551 TIMING: 47724500 CPU: 57392.3, 0.00840029/step Wall: 57392.3, 0.00840029/step, 5.30969 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47724500 1895.0487 10440.9555 6882.4693 84.7584 -68084.7856 -624.7103 0.0000 0.0000 21940.9837 -27465.2802 310.0591 -49406.2639 -27289.3432 310.3654 -777.1937 -742.1068 310113.3202 -2.4969 -2.7741 WRITING COORDINATES TO DCD FILE AT STEP 47725000 WRITING COORDINATES TO RESTART FILE AT STEP 47725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47725000 -53.5963 95.0818 230.085 95.0818 98.6462 302.989 230.085 302.989 -92.1879 GPRESSURE: 47725000 -85.9218 70.3698 162.274 -5.78016 206.995 164.519 120.735 287.397 -46.8048 PRESSAVG: 47725000 17.8342 8.79735 3.12164 8.79735 -4.20563 9.86357 3.12164 9.86357 2.36778 GPRESSAVG: 47725000 19.1793 7.23565 1.2911 9.51496 -2.66098 8.15351 4.59172 10.0314 0.78191 TIMING: 47725000 CPU: 57396.6, 0.00843304/step Wall: 57396.6, 0.00843303/step, 5.32921 hours remaining, 3852.328125 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: 47725000 1809.9001 10316.3018 6851.2851 88.0507 -67759.4245 -741.0094 0.0000 0.0000 21918.5662 -27516.3301 309.7423 -49434.8962 -27329.3361 309.2294 -15.7126 24.7561 310610.3532 5.3321 5.7667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47725000 LDB: ============= START OF LOAD BALANCING ============== 57399.6 LDB: ============== END OF LOAD BALANCING =============== 57399.6 LDB: =============== DONE WITH MIGRATION ================ 57399.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57400 LDB: Largest compute 754 load 0.039778 is 13.4% of average load 0.295776 LDB: Average compute 0.010201 is 3.4% of average load 0.295776 LDB: TIME 57400 LOAD: AVG 0.295776 MAX 0.315914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57400 LOAD: AVG 0.295776 MAX 0.315914 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57400 LOAD: AVG 0.295776 MAX 0.311925 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57400 LDB: =============== DONE WITH MIGRATION ================ 57400 Info: useSync: 1 useProxySync: 0 PRESSURE: 47725500 -24.494 351.392 423.238 351.392 -93.8857 -348.308 423.238 -348.308 -1.33007 GPRESSURE: 47725500 -86.2062 117.506 366.353 214.967 98.4028 -362.8 91.9061 -362.66 -29.4687 PRESSAVG: 47725500 26.2252 -18.9059 -68.3637 -18.9059 -39.2821 51.1073 -68.3637 51.1073 -10.3582 GPRESSAVG: 47725500 25.862 -21.465 -68.8443 -17.7802 -36.8383 50.0484 -68.341 50.6722 -10.29 TIMING: 47725500 CPU: 57400.8, 0.00845752/step Wall: 57400.8, 0.00845752/step, 5.34351 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47725500 1870.2700 10501.4735 6845.7754 91.2607 -67887.6024 -555.1806 0.0000 0.0000 21936.3679 -27197.6355 309.9939 -49134.0034 -27036.2160 309.9268 -39.9033 -5.7573 309750.9758 -7.8051 -7.0888 PRESSURE: 47726000 48.7361 102.855 -234.813 102.855 693.917 -42.5413 -234.813 -42.5413 410.436 GPRESSURE: 47726000 276.596 110.087 -133.251 153.247 575.597 -132.03 -207.17 -111.351 316.31 PRESSAVG: 47726000 -8.87595 -19.1764 -7.19144 -19.1764 -8.65383 -55.8624 -7.19144 -55.8624 8.39402 GPRESSAVG: 47726000 -8.68722 -20.6842 -5.09786 -19.964 -8.91082 -56.0665 -8.89398 -55.3938 9.90349 TIMING: 47726000 CPU: 57405, 0.00842901/step Wall: 57405, 0.00842901/step, 5.32432 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47726000 1880.5032 10489.5723 6861.4693 64.6544 -67928.5571 -470.1404 0.0000 0.0000 21850.5926 -27251.9057 308.7818 -49102.4982 -27081.7732 310.1619 384.3628 389.5009 310838.1914 -3.0453 -2.5648 PRESSURE: 47726500 684.249 33.9664 -122.904 33.9664 327.004 19.4057 -122.904 19.4057 128.36 GPRESSURE: 47726500 750.497 -68.0654 -91.8341 7.46864 230.672 205.243 -5.09931 19.6176 221.983 PRESSAVG: 47726500 32.5812 53.9802 27.2297 53.9802 -25.7795 21.2724 27.2297 21.2724 -8.09352 GPRESSAVG: 47726500 34.8354 52.7475 28.3382 54.6937 -28.3025 21.5289 27.0645 23.1681 -7.63588 TIMING: 47726500 CPU: 57409.2, 0.00840773/step Wall: 57409.2, 0.00840773/step, 5.30972 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47726500 1927.4343 10393.3498 6898.6486 94.7998 -67799.9558 -688.6561 0.0000 0.0000 21843.1489 -27331.2304 308.6766 -49174.3793 -27160.7328 309.7673 379.8712 401.0509 311001.3189 -0.4306 -0.3676 LDB: ============= START OF LOAD BALANCING ============== 57413.1 LDB: ============== END OF LOAD BALANCING =============== 57413.1 LDB: =============== DONE WITH MIGRATION ================ 57413.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57413.5 LDB: Largest compute 952 load 0.043383 is 14.6% of average load 0.296379 LDB: Average compute 0.010194 is 3.4% of average load 0.296379 LDB: TIME 57413.5 LOAD: AVG 0.296379 MAX 0.321894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57413.5 LOAD: AVG 0.296379 MAX 0.321894 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57413.5 LOAD: AVG 0.296379 MAX 0.312608 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57413.5 LDB: =============== DONE WITH MIGRATION ================ 57413.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47727000 -108.452 -152.787 64.2311 -152.787 -240.734 -105.602 64.2311 -105.602 23.6426 GPRESSURE: 47727000 -66.6207 -28.9671 -176.574 74.3531 -225.378 -125.73 -58.2724 7.44008 -62.9515 PRESSAVG: 47727000 -14.5107 -14.4508 28.808 -14.4508 -5.84971 -15.0817 28.808 -15.0817 31.3883 GPRESSAVG: 47727000 -15.0158 -12.702 28.1238 -14.3366 -6.92218 -16.5406 27.8106 -14.4763 31.1128 TIMING: 47727000 CPU: 57413.4, 0.00846446/step Wall: 57413.4, 0.00846446/step, 5.34437 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47727000 1869.7768 10407.7472 6905.0209 80.5103 -67649.3160 -653.5367 0.0000 0.0000 22029.8090 -27009.9884 311.3144 -49039.7974 -26834.1385 310.7255 -108.5145 -118.3169 311428.7097 3.6760 3.0583 PRESSURE: 47727500 298.403 -189.051 -154.179 -189.051 -134.175 -12.5613 -154.179 -12.5613 174.771 GPRESSURE: 47727500 329.632 16.4045 -130.375 -168.577 -27.1081 -164.672 -349.703 -44.3383 68.4385 PRESSAVG: 47727500 13.51 41.103 -7.51306 41.103 21.8688 -91.7512 -7.51306 -91.7512 -13.8679 GPRESSAVG: 47727500 13.6698 39.7853 -5.79825 41.7183 22.4711 -92.2043 -6.14426 -93.1623 -13.826 TIMING: 47727500 CPU: 57417.6, 0.00842335/step Wall: 57417.6, 0.00842335/step, 5.31724 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47727500 1871.6759 10337.5650 6836.8567 79.0138 -67895.4133 -597.8740 0.0000 0.0000 22218.1744 -27150.0015 313.9762 -49368.1759 -26984.8683 311.1291 112.9994 123.6542 312018.6322 7.1703 7.4383 PRESSURE: 47728000 -150.284 234.339 209.88 234.339 -405.478 -234.242 209.88 -234.242 77.214 GPRESSURE: 47728000 -242.477 232.528 163.164 215.278 -257.413 -247.382 100.264 -363.418 205.086 PRESSAVG: 47728000 -55.5902 81.6728 9.92374 81.6728 16.275 -21.0455 9.92374 -21.0455 8.57503 GPRESSAVG: 47728000 -57.3734 83.1787 6.43107 82.1266 18.1139 -20.2972 10.2938 -20.8508 8.49263 TIMING: 47728000 CPU: 57421.8, 0.00836513/step Wall: 57421.8, 0.00836513/step, 5.27933 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47728000 1855.8711 10286.2448 6822.3109 85.5178 -67670.4623 -717.4049 0.0000 0.0000 21902.2136 -27435.7091 309.5112 -49337.9226 -27254.6706 309.5641 -159.5159 -98.2680 310885.0852 -10.2467 -10.2556 LDB: ============= START OF LOAD BALANCING ============== 57426.6 LDB: ============== END OF LOAD BALANCING =============== 57426.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57426.6 LDB: ============= START OF LOAD BALANCING ============== 57426.9 LDB: Largest compute 754 load 0.041349 is 13.9% of average load 0.296892 LDB: Average compute 0.010173 is 3.4% of average load 0.296892 LDB: TIME 57426.9 LOAD: AVG 0.296892 MAX 0.323136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57426.9 LOAD: AVG 0.296892 MAX 0.323136 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57426.9 LOAD: AVG 0.296892 MAX 0.312593 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57426.9 LDB: =============== DONE WITH MIGRATION ================ 57426.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47728500 117.949 -92.3811 -158.279 -92.3811 34.3571 266.476 -158.279 266.476 441.821 GPRESSURE: 47728500 57.848 -107.564 -209.15 -255.028 44.7446 185.543 -258.42 355.849 517.832 PRESSAVG: 47728500 22.0955 -14.4845 -31.27 -14.4845 -33.7245 -0.42638 -31.27 -0.42638 14.6967 GPRESSAVG: 47728500 21.6021 -17.4643 -30.1345 -16.1769 -36.444 -0.502687 -31.1644 -1.16636 14.4366 TIMING: 47728500 CPU: 57426, 0.00839655/step Wall: 57426, 0.00839655/step, 5.29799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47728500 1832.3026 10294.0513 6871.2397 76.8384 -67836.3923 -554.9024 0.0000 0.0000 21934.7449 -27382.1178 309.9710 -49316.8627 -27201.0261 309.6915 198.0424 206.8081 310628.1700 1.0226 -0.1351 PRESSURE: 47729000 -76.4899 -144.481 356.615 -144.481 150.371 -214.548 356.615 -214.548 -287.854 GPRESSURE: 47729000 -159.497 -94.6521 284.454 -325.283 126.657 -117.846 400.226 -135.809 -151.873 PRESSAVG: 47729000 122.809 -14.8101 52.141 -14.8101 -32.7434 -32.4966 52.141 -32.4966 -11.8825 GPRESSAVG: 47729000 123.556 -13.2252 51.9724 -15.5096 -33.5585 -33.6791 53.5801 -30.0186 -13.2872 TIMING: 47729000 CPU: 57430.3, 0.00847342/step Wall: 57430.3, 0.00847342/step, 5.34532 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47729000 1923.1514 10423.7485 6908.9053 84.1515 -67780.8576 -518.8396 0.0000 0.0000 21955.4908 -27004.2498 310.2641 -48959.7406 -26837.0683 310.0568 -71.3242 -61.5709 310732.9674 26.0610 25.5701 PRESSURE: 47729500 -255.376 213.015 462.738 213.015 47.2641 40.7932 462.738 40.7932 -32.9811 GPRESSURE: 47729500 -148.622 43.3415 233.243 76.0791 118.894 83.0533 392.025 -62.4822 -109.217 PRESSAVG: 47729500 10.1041 -52.8178 -22.1178 -52.8178 -24.0922 -75.3283 -22.1178 -75.3283 0.399471 GPRESSAVG: 47729500 6.56414 -54.378 -23.1891 -52.6156 -21.9 -74.4551 -21.6841 -78.4962 1.0307 TIMING: 47729500 CPU: 57434.5, 0.00850313/step Wall: 57434.5, 0.00850313/step, 5.36288 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47729500 1908.9065 10327.9011 6807.6859 78.6612 -67678.1282 -529.1350 0.0000 0.0000 21794.2518 -27289.8568 307.9856 -49084.1085 -27118.2136 310.8316 -80.3644 -46.3149 311586.7692 -4.5295 -4.7684 LDB: ============= START OF LOAD BALANCING ============== 57440.1 LDB: ============== END OF LOAD BALANCING =============== 57440.1 LDB: =============== DONE WITH MIGRATION ================ 57440.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57440.5 LDB: Largest compute 754 load 0.045283 is 15.2% of average load 0.297003 LDB: Average compute 0.010231 is 3.4% of average load 0.297003 LDB: TIME 57440.5 LOAD: AVG 0.297003 MAX 0.319016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57440.5 LOAD: AVG 0.297003 MAX 0.319016 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57440.5 LOAD: AVG 0.297003 MAX 0.313242 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57440.5 LDB: =============== DONE WITH MIGRATION ================ 57440.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47730000 WRITING COORDINATES TO RESTART FILE AT STEP 47730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47730000 -488.703 265.456 182.455 265.456 -985.949 12.8396 182.455 12.8396 -500.364 GPRESSURE: 47730000 -418.1 254.043 0.948427 136.21 -885.663 -59.3344 -3.48515 236.859 -600.997 PRESSAVG: 47730000 -10.1347 68.7324 26.5266 68.7324 2.46012 15.2863 26.5266 15.2863 14.9398 GPRESSAVG: 47730000 -9.0316 68.9209 26.7099 68.9192 2.47504 14.2057 27.6621 14.7318 13.778 TIMING: 47730000 CPU: 57438.8, 0.00851626/step Wall: 57438.8, 0.00851626/step, 5.36998 hours remaining, 3852.328125 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: 47730000 1916.4669 10313.4146 6842.1337 84.6762 -67957.6108 -577.0608 0.0000 0.0000 21854.7207 -27523.2595 308.8401 -49377.9803 -27347.5822 309.4181 -658.3389 -634.9201 311202.6447 2.4217 2.4072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47730000 PRESSURE: 47730500 -40.3005 -452.403 -61.4782 -452.403 -156.661 90.7328 -61.4782 90.7328 381.041 GPRESSURE: 47730500 -51.3143 -487.312 -30.6779 -239.622 -138.014 -79.0173 -207.207 228.124 451.743 PRESSAVG: 47730500 -17.4327 -7.44793 2.79942 -7.44793 -2.57592 -36.981 2.79942 -36.981 15.5068 GPRESSAVG: 47730500 -18.363 -6.27673 3.13085 -9.14585 -2.22162 -38.4166 1.01258 -36.0331 14.8038 TIMING: 47730500 CPU: 57443, 0.0085008/step Wall: 57443, 0.0085008/step, 5.35905 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47730500 1954.4272 10342.9686 6871.3639 87.9220 -67691.5428 -642.9596 0.0000 0.0000 21913.7177 -27164.1031 309.6738 -49077.8208 -27000.9107 309.7229 61.3599 87.4716 311437.7814 -1.5006 -1.9269 PRESSURE: 47731000 -107.088 -58.6327 -174.916 -58.6327 138.835 1.92592 -174.916 1.92592 -174.472 GPRESSURE: 47731000 52.7703 -102.402 -253.357 163.503 34.3242 0.307579 -169.955 242.129 -162.864 PRESSAVG: 47731000 -60.827 41.97 24.7821 41.97 38.2765 -4.95971 24.7821 -4.95971 -1.9661 GPRESSAVG: 47731000 -61.5847 43.3759 25.5254 42.706 37.4041 -3.75963 23.7375 -6.20022 -1.60424 TIMING: 47731000 CPU: 57447.2, 0.00840416/step Wall: 57447.2, 0.00840416/step, 5.29696 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47731000 1880.6151 10445.6840 6835.1507 76.8736 -67638.5269 -586.9169 0.0000 0.0000 21904.7544 -27082.3662 309.5471 -48987.1205 -26912.0145 311.9658 -47.5752 -25.2564 311519.3328 -8.1722 -8.5950 PRESSURE: 47731500 32.2663 473.926 -128.827 473.926 -329.659 207.578 -128.827 207.578 15.4472 GPRESSURE: 47731500 31.4616 540.128 -81.278 601.265 -241.279 98.1333 -1.80536 275.492 61.3025 PRESSAVG: 47731500 -11.5646 21.9439 23.7386 21.9439 31.1752 16.2901 23.7386 16.2901 7.31473 GPRESSAVG: 47731500 -13.0546 23.7572 24.4861 21.2675 31.731 14.5699 24.5562 17.8127 9.18503 TIMING: 47731500 CPU: 57451.4, 0.00842837/step Wall: 57451.4, 0.00842837/step, 5.31104 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47731500 1829.6715 10357.6142 6850.4696 86.4678 -67953.3830 -439.0918 0.0000 0.0000 21826.9862 -27441.2656 308.4482 -49268.2518 -27271.2725 310.5832 -93.9818 -49.5051 310696.2863 8.9751 9.2871 LDB: ============= START OF LOAD BALANCING ============== 57453.7 LDB: ============== END OF LOAD BALANCING =============== 57453.7 LDB: =============== DONE WITH MIGRATION ================ 57453.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57454 LDB: Largest compute 952 load 0.040539 is 13.7% of average load 0.296926 LDB: Average compute 0.010213 is 3.4% of average load 0.296926 LDB: TIME 57454 LOAD: AVG 0.296926 MAX 0.316741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57454 LOAD: AVG 0.296926 MAX 0.316741 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57454 LOAD: AVG 0.296926 MAX 0.312738 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57454 LDB: =============== DONE WITH MIGRATION ================ 57454 Info: useSync: 1 useProxySync: 0 PRESSURE: 47732000 -470.473 -53.5491 171.274 -53.5491 595.296 -62.9325 171.274 -62.9325 105.908 GPRESSURE: 47732000 -388.6 163.793 224.29 177.113 497.882 -182.923 104.407 -276.606 165.797 PRESSAVG: 47732000 -75.8573 61.0515 -28.1456 61.0515 55.0217 21.8993 -28.1456 21.8993 5.20809 GPRESSAVG: 47732000 -76.4927 63.3027 -27.5291 59.2058 56.9443 22.5914 -28.5245 21.7766 5.31876 TIMING: 47732000 CPU: 57455.7, 0.00848264/step Wall: 57455.7, 0.00848265/step, 5.34407 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47732000 1884.2080 10274.0885 6813.4977 83.2467 -67812.3475 -589.8464 0.0000 0.0000 21945.9226 -27401.2304 310.1289 -49347.1530 -27230.6998 308.9258 76.9106 91.6928 311365.6877 -5.2092 -4.7432 PRESSURE: 47732500 331.383 -11.4238 -44.5402 -11.4238 -46.1032 -224.071 -44.5402 -224.071 -18.3324 GPRESSURE: 47732500 288.359 68.7646 -91.8891 -131.68 -120.547 -344.594 -176.23 -152.853 152.166 PRESSAVG: 47732500 -7.76971 -0.75108 -12.1012 -0.75108 33.1146 35.4534 -12.1012 35.4534 0.855875 GPRESSAVG: 47732500 -8.18789 -3.71173 -9.56325 0.524246 33.7168 34.8283 -11.9735 35.316 -0.721749 TIMING: 47732500 CPU: 57459.9, 0.00843822/step Wall: 57459.9, 0.00843822/step, 5.3149 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47732500 1857.5592 10317.1880 6823.7568 81.5715 -67527.5175 -643.4331 0.0000 0.0000 21923.7537 -27167.1215 309.8156 -49090.8752 -26994.0760 309.9475 88.9826 106.6591 312240.4220 8.7336 8.2691 PRESSURE: 47733000 -292.184 -200.725 158.923 -200.725 299.294 98.7416 158.923 98.7416 45.9998 GPRESSURE: 47733000 -166 -99.4826 30.3821 -118.822 332.153 27.7611 51.4349 201.77 -52.9668 PRESSAVG: 47733000 1.96316 61.5523 -21.577 61.5523 23.9961 -3.3756 -21.577 -3.3756 -22.0829 GPRESSAVG: 47733000 2.07434 64.0501 -23.5449 60.6604 26.3681 -3.60173 -20.8459 -2.77043 -23.1982 TIMING: 47733000 CPU: 57464.1, 0.00850219/step Wall: 57464.1, 0.0085022/step, 5.35402 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47733000 1934.0504 10331.5767 6822.0353 75.2950 -68025.2604 -510.0197 0.0000 0.0000 21939.8381 -27432.4846 310.0429 -49372.3227 -27260.1051 309.7011 17.7034 37.7289 311025.7944 1.2921 1.7481 LDB: ============= START OF LOAD BALANCING ============== 57467.2 LDB: ============== END OF LOAD BALANCING =============== 57467.2 LDB: =============== DONE WITH MIGRATION ================ 57467.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57467.6 LDB: Largest compute 754 load 0.041107 is 13.8% of average load 0.296965 LDB: Average compute 0.010221 is 3.4% of average load 0.296965 LDB: TIME 57467.6 LOAD: AVG 0.296965 MAX 0.331996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57467.6 LOAD: AVG 0.296965 MAX 0.331996 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57467.6 LOAD: AVG 0.296965 MAX 0.313052 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57467.6 LDB: =============== DONE WITH MIGRATION ================ 57467.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47733500 -391.025 10.9938 27.1333 10.9938 -341.225 128.872 27.1333 128.872 -585.768 GPRESSURE: 47733500 -313.748 -65.4059 135.745 168.807 -375.642 227.815 -24.9748 125.405 -603.117 PRESSAVG: 47733500 19.7373 45.9131 -19.9097 45.9131 -11.1554 31.2712 -19.9097 31.2712 -17.5305 GPRESSAVG: 47733500 23.2694 45.0002 -20.2489 48.4223 -11.5282 32.7948 -18.4063 28.651 -19.4232 TIMING: 47733500 CPU: 57468.4, 0.00847931/step Wall: 57468.4, 0.00847931/step, 5.33843 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47733500 1877.0362 10377.4401 6829.4062 93.3257 -67405.4657 -792.5653 0.0000 0.0000 21821.9552 -27198.8676 308.3771 -49020.8228 -27032.2372 310.6113 -439.3394 -430.8357 312332.5720 -2.9828 -2.5607 PRESSURE: 47734000 -510.675 23.8879 -503.915 23.8879 -602.523 530.339 -503.915 530.339 -510.196 GPRESSURE: 47734000 -582.203 -75.9592 -679.089 -28.9428 -419.502 535.394 -519.942 654.121 -555.225 PRESSAVG: 47734000 -1.62528 -2.58606 -31.8737 -2.58606 -13.1173 -25.4289 -31.8737 -25.4289 24.26 GPRESSAVG: 47734000 -4.0345 -3.43859 -33.4371 -3.89219 -14.1382 -26.2922 -32.5582 -24.4714 25.2862 TIMING: 47734000 CPU: 57472.6, 0.0083749/step Wall: 57472.6, 0.0083749/step, 5.27153 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47734000 1881.3198 10316.4569 6811.0588 89.6290 -67685.0540 -753.5514 0.0000 0.0000 21872.0369 -27468.1040 309.0848 -49340.1409 -27301.4971 309.6002 -541.1314 -518.9765 311902.9714 3.1725 2.3712 PRESSURE: 47734500 449.672 -549.721 44.3495 -549.721 -449.791 66.2338 44.3495 66.2338 -88.9142 GPRESSURE: 47734500 414.459 -450.106 151.018 -504.082 -384.895 130.153 -5.60657 163.777 -23.9603 PRESSAVG: 47734500 41.5969 -4.96483 -29.057 -4.96483 -6.72751 -14.7113 -29.057 -14.7113 -16.033 GPRESSAVG: 47734500 41.0229 -3.00855 -26.7147 -4.06601 -6.01983 -15.0537 -31.1226 -13.7222 -16.0118 TIMING: 47734500 CPU: 57476.8, 0.00841713/step Wall: 57476.8, 0.00841713/step, 5.29695 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47734500 1799.7133 10145.9934 6866.3072 84.2217 -67630.4218 -809.8062 0.0000 0.0000 22012.7126 -27531.2799 311.0728 -49543.9925 -27347.8676 308.8176 -29.6775 1.8682 311190.4972 6.2788 6.3304 LDB: ============= START OF LOAD BALANCING ============== 57480.7 LDB: ============== END OF LOAD BALANCING =============== 57480.7 LDB: =============== DONE WITH MIGRATION ================ 57480.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57481 LDB: Largest compute 131 load 0.038565 is 13.0% of average load 0.296359 LDB: Average compute 0.010180 is 3.4% of average load 0.296359 LDB: TIME 57481 LOAD: AVG 0.296359 MAX 0.316018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57481 LOAD: AVG 0.296359 MAX 0.316018 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57481 LOAD: AVG 0.296359 MAX 0.312551 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57481 LDB: =============== DONE WITH MIGRATION ================ 57481 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47735000 WRITING COORDINATES TO RESTART FILE AT STEP 47735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47735000 727.15 -109.992 176.253 -109.992 -64.9145 -36.1302 176.253 -36.1302 137.564 GPRESSURE: 47735000 709.245 -145.754 127.935 -66.6022 -84.7273 180.175 224.899 -75.272 214.945 PRESSAVG: 47735000 33.9166 10.1477 43.6366 10.1477 -39.4249 -4.47041 43.6366 -4.47041 35.4714 GPRESSAVG: 47735000 33.4658 7.75614 43.6869 9.89741 -40.0423 -3.92326 44.2385 -4.6606 35.3809 TIMING: 47735000 CPU: 57481, 0.00846454/step Wall: 57481, 0.00846454/step, 5.32561 hours remaining, 3852.328125 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: 47735000 1831.0596 10448.0754 6908.1603 76.8396 -67642.5253 -696.6642 0.0000 0.0000 21855.1854 -27219.8693 308.8467 -49075.0546 -27053.0065 308.7888 266.5998 279.8206 312021.3130 9.9877 9.6015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47735000 PRESSURE: 47735500 548.322 31.8215 -154.478 31.8215 209.692 407.75 -154.478 407.75 -36.0333 GPRESSURE: 47735500 398.11 12.1541 -182.171 21.6361 357.598 469.238 -169.812 83.6278 31.502 PRESSAVG: 47735500 1.66717 12.5103 66.8107 12.5103 -22.3621 -38.6206 66.8107 -38.6206 -1.09559 GPRESSAVG: 47735500 1.15747 13.1379 65.2024 10.9313 -23.235 -38.6412 67.5463 -37.3965 -0.204393 TIMING: 47735500 CPU: 57485.2, 0.00834126/step Wall: 57485.2, 0.00834126/step, 5.24689 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47735500 1831.1086 10472.0653 6909.1771 88.4814 -67943.4291 -522.7598 0.0000 0.0000 21852.7479 -27312.6085 308.8122 -49165.3565 -27143.3926 309.4158 240.6604 262.4035 311038.6657 -7.2635 -7.4273 PRESSURE: 47736000 -417.862 40.7759 156.008 40.7759 384.414 255.094 156.008 255.094 176.91 GPRESSURE: 47736000 -295.703 -35.1311 142.41 -31.4053 444.176 235.516 199.676 366.068 -11.1822 PRESSAVG: 47736000 70.2369 26.0196 6.25722 26.0196 -29.3922 39.8694 6.25722 39.8694 -9.91724 GPRESSAVG: 47736000 71.2651 26.0958 8.09966 25.2067 -29.5209 39.9206 6.40541 40.0725 -10.4209 TIMING: 47736000 CPU: 57489.4, 0.0083909/step Wall: 57489.4, 0.0083909/step, 5.27695 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47736000 1867.9881 10445.4128 6961.5082 99.3345 -67895.2219 -602.9290 0.0000 0.0000 21960.9507 -27162.9565 310.3413 -49123.9072 -26992.4935 310.4038 47.8205 45.7634 311375.4933 10.3091 10.4411 LDB: ============= START OF LOAD BALANCING ============== 57494.1 LDB: ============== END OF LOAD BALANCING =============== 57494.1 LDB: =============== DONE WITH MIGRATION ================ 57494.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57494.5 LDB: Largest compute 952 load 0.038273 is 12.9% of average load 0.297177 LDB: Average compute 0.010229 is 3.4% of average load 0.297177 LDB: TIME 57494.5 LOAD: AVG 0.297177 MAX 0.325101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57494.5 LOAD: AVG 0.297177 MAX 0.325101 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57494.5 LOAD: AVG 0.297177 MAX 0.313367 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57494.5 LDB: =============== DONE WITH MIGRATION ================ 57494.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47736500 -180.139 -534.15 -414.063 -534.15 -156.692 -197.835 -414.063 -197.835 -475.74 GPRESSURE: 47736500 -286.057 -307.035 -368.049 -391.861 -50.4766 -257.541 -166.521 -152.325 -435.989 PRESSAVG: 47736500 14.8009 5.51142 32.1222 5.51142 -29.2443 -1.32786 32.1222 -1.32786 -27.1062 GPRESSAVG: 47736500 14.1168 5.98394 33.3642 4.15302 -30.0271 -0.576231 32.4513 -0.297897 -26.3012 TIMING: 47736500 CPU: 57493.6, 0.00841034/step Wall: 57493.6, 0.00841034/step, 5.288 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47736500 1856.2361 10249.3207 6888.0742 72.6288 -67844.5114 -606.8701 0.0000 0.0000 21745.2730 -27639.8485 307.2934 -49385.1215 -27460.8541 309.6259 -270.8569 -257.5074 312614.3968 -13.8499 -14.0705 PRESSURE: 47737000 215.285 -177.876 -477.826 -177.876 -287.747 -144.253 -477.826 -144.253 360.988 GPRESSURE: 47737000 192.962 -202.42 -408.534 -315.245 -253.188 -190.661 -399.619 -390.6 354.941 PRESSAVG: 47737000 -23.2989 -46.6494 -88.2616 -46.6494 -10.5223 -30.0513 -88.2616 -30.0513 -17.7627 GPRESSAVG: 47737000 -24.7593 -51.4832 -89.6707 -46.4899 -12.1857 -30.5649 -86.915 -33.1688 -16.3828 TIMING: 47737000 CPU: 57497.8, 0.0083933/step Wall: 57497.8, 0.0083933/step, 5.27612 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47737000 1816.4836 10307.0511 6881.2769 81.3284 -67607.5677 -645.1868 0.0000 0.0000 22048.8053 -27117.8092 311.5828 -49166.6145 -26943.5343 309.2667 96.1755 98.2387 311168.5441 -17.1946 -17.7759 PRESSURE: 47737500 565.261 96.4593 -449.73 96.4593 255.347 -173.988 -449.73 -173.988 470.823 GPRESSURE: 47737500 514.07 277.699 -434.744 -16.3799 142.746 -210.234 -346.231 -224.589 613.939 PRESSAVG: 47737500 47.2587 -22.2115 -95.361 -22.2115 -1.97407 -59.8744 -95.361 -59.8744 11.887 GPRESSAVG: 47737500 48.4131 -21.6986 -96.5347 -24.5964 0.148709 -57.5671 -96.6247 -58.2036 11.4192 TIMING: 47737500 CPU: 57502, 0.00846168/step Wall: 57502, 0.00846168/step, 5.31793 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47737500 1814.0489 10331.3662 6886.8198 86.0037 -67911.8873 -498.8718 0.0000 0.0000 22000.4433 -27292.0772 310.8994 -49292.5205 -27125.8937 310.0963 430.4767 423.5851 312334.9346 19.0572 19.9937 LDB: ============= START OF LOAD BALANCING ============== 57507.6 LDB: ============== END OF LOAD BALANCING =============== 57507.6 LDB: =============== DONE WITH MIGRATION ================ 57507.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57508 LDB: Largest compute 754 load 0.042957 is 14.4% of average load 0.297283 LDB: Average compute 0.010189 is 3.4% of average load 0.297283 LDB: TIME 57508 LOAD: AVG 0.297283 MAX 0.325394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57508 LOAD: AVG 0.297283 MAX 0.325394 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57508 LOAD: AVG 0.297283 MAX 0.313547 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57508 LDB: =============== DONE WITH MIGRATION ================ 57508 Info: useSync: 1 useProxySync: 0 PRESSURE: 47738000 254.024 153.984 -309.019 153.984 41.1718 90.0007 -309.019 90.0007 649.693 GPRESSURE: 47738000 166.439 94.5051 -295.705 311.956 29.2481 -74.4408 -320.13 1.87721 827.253 PRESSAVG: 47738000 -1.14991 -1.29028 -0.821249 -1.29028 -39.0524 12.9338 -0.821249 12.9338 -15.4644 GPRESSAVG: 47738000 -1.3806 -1.50341 1.41778 0.274641 -38.7043 13.1699 -0.808031 12.9719 -15.5573 TIMING: 47738000 CPU: 57506.3, 0.00847003/step Wall: 57506.3, 0.00847003/step, 5.322 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47738000 1836.8961 10305.7312 6855.0076 85.7865 -67857.5565 -433.8953 0.0000 0.0000 22005.6562 -27202.3742 310.9730 -49208.0304 -27033.8226 310.2485 314.9628 340.9801 310609.8402 -18.5556 -18.5474 PRESSURE: 47738500 -456.802 15.5991 -51.0695 15.5991 -721.934 -142.236 -51.0695 -142.236 -91.6821 GPRESSURE: 47738500 -405.852 -63.5098 -84.5997 52.7995 -528.467 -254.048 -94.4758 -181.04 -256.168 PRESSAVG: 47738500 90.9141 -39.112 -64.2846 -39.112 -83.2692 -11.8297 -64.2846 -11.8297 24.6104 GPRESSAVG: 47738500 94.2941 -38.6832 -65.5404 -39.8676 -84.0414 -9.58451 -64.9841 -11.7703 25.5556 TIMING: 47738500 CPU: 57510.5, 0.00843163/step Wall: 57510.5, 0.00843163/step, 5.2967 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47738500 1876.3999 10298.7044 6857.8158 94.8053 -67599.2951 -623.6174 0.0000 0.0000 22005.7191 -27089.4680 310.9739 -49095.1871 -26917.7942 311.3182 -423.4727 -396.8289 311343.7098 10.7518 11.9361 PRESSURE: 47739000 -55.5607 -142.751 378.184 -142.751 -352.749 -16.1914 378.184 -16.1914 266.448 GPRESSURE: 47739000 -19.7545 -290.705 345.659 -286.087 -241.439 89.5819 193.51 -58.5776 210.403 PRESSAVG: 47739000 68.8995 19.1246 -75.5675 19.1246 -85.4287 31.0728 -75.5675 31.0728 27.9145 GPRESSAVG: 47739000 68.7995 20.5066 -74.6578 20.8365 -86.2551 30.1057 -76.7346 30.2684 27.3581 TIMING: 47739000 CPU: 57514.7, 0.0084379/step Wall: 57514.7, 0.0084379/step, 5.29947 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47739000 1890.1149 10422.4094 6933.9767 84.0023 -67573.7778 -564.8883 0.0000 0.0000 21966.2649 -26841.8978 310.4164 -48808.1628 -26674.5663 311.6326 -47.2871 -16.9301 311123.7477 3.7951 3.3009 PRESSURE: 47739500 145.377 224.301 -130.144 224.301 -184.191 163.894 -130.144 163.894 -205.917 GPRESSURE: 47739500 278.751 190.528 -162.092 301.119 -242.662 84.2177 -147.487 100.376 -236.755 PRESSAVG: 47739500 -22.7493 -7.30749 -84.1911 -7.30749 17.235 -31.1502 -84.1911 -31.1502 -17.1912 GPRESSAVG: 47739500 -21.0005 -7.97667 -83.5363 -6.25553 15.2017 -31.617 -86.1418 -32.2416 -16.6409 TIMING: 47739500 CPU: 57518.9, 0.00845305/step Wall: 57518.9, 0.00845305/step, 5.30781 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47739500 1954.4773 10482.6873 6870.7134 72.9603 -67642.9088 -646.6456 0.0000 0.0000 21893.2860 -27015.4300 309.3851 -48908.7160 -26844.5233 312.6783 -81.5770 -66.8888 311332.6174 -7.5685 -7.4799 LDB: ============= START OF LOAD BALANCING ============== 57521.1 LDB: ============== END OF LOAD BALANCING =============== 57521.1 LDB: =============== DONE WITH MIGRATION ================ 57521.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57521.5 LDB: Largest compute 952 load 0.039354 is 13.3% of average load 0.296895 LDB: Average compute 0.010206 is 3.4% of average load 0.296895 LDB: TIME 57521.5 LOAD: AVG 0.296895 MAX 0.324339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57521.5 LOAD: AVG 0.296895 MAX 0.324339 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57521.5 LOAD: AVG 0.296895 MAX 0.312745 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57521.5 LDB: =============== DONE WITH MIGRATION ================ 57521.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47740000 WRITING COORDINATES TO RESTART FILE AT STEP 47740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47740000 114.89 -74.5032 -205.289 -74.5032 210.243 35.235 -205.289 35.235 861.378 GPRESSURE: 47740000 146.781 -142.109 74.03 -64.3695 372.712 68.6424 -315.661 238.862 745.811 PRESSAVG: 47740000 1.10459 35.3307 -59.7427 35.3307 4.64531 10.7074 -59.7427 10.7074 -10.5474 GPRESSAVG: 47740000 0.771533 35.379 -59.1146 37.0611 5.63859 9.48155 -58.9048 12.6158 -10.9721 TIMING: 47740000 CPU: 57523.2, 0.00851037/step Wall: 57523.2, 0.00851037/step, 5.34262 hours remaining, 3852.328125 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: 47740000 1890.7985 10370.9587 6853.5949 80.4206 -67636.2407 -667.7719 0.0000 0.0000 21927.1115 -27181.1284 309.8631 -49108.2399 -27006.5856 310.6645 395.5037 421.7681 309825.3122 -1.5992 -1.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47740000 PRESSURE: 47740500 -581.543 54.7734 -666.861 54.7734 -233.966 -612.054 -666.861 -612.054 -538.919 GPRESSURE: 47740500 -649.708 134.298 -632.463 101.191 -218.517 -352.984 -707.912 -328.007 -493.704 PRESSAVG: 47740500 -8.89322 19.3269 -60.3689 19.3269 43.8733 -17.9112 -60.3689 -17.9112 4.77818 GPRESSAVG: 47740500 -9.76031 19.402 -63.1425 16.587 44.9413 -17.0441 -57.9308 -19.2759 4.93215 TIMING: 47740500 CPU: 57527.4, 0.00845463/step Wall: 57527.4, 0.00845463/step, 5.30646 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47740500 1857.3242 10311.9112 6905.7485 86.5056 -67548.6454 -833.9344 0.0000 0.0000 21928.9799 -27292.1103 309.8895 -49221.0903 -27127.9112 309.7976 -451.4760 -453.9764 311377.2662 13.2528 13.3710 PRESSURE: 47741000 -220.045 127.565 -144.945 127.565 -316.035 247.103 -144.945 247.103 363.456 GPRESSURE: 47741000 -90.8682 151.814 -205.137 160.431 -268.41 147.242 13.6775 226.139 182.731 PRESSAVG: 47741000 -18.3884 43.0388 -61.546 43.0388 -11.298 -18.6194 -61.546 -18.6194 16.0281 GPRESSAVG: 47741000 -18.5008 44.4884 -60.2734 42.9079 -13.279 -17.6264 -63.2135 -18.0302 15.1674 TIMING: 47741000 CPU: 57531.6, 0.00837079/step Wall: 57531.6, 0.00837079/step, 5.25267 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47741000 1906.4234 10348.1272 6912.2216 89.2472 -67770.2741 -625.7539 0.0000 0.0000 22031.1388 -27108.8697 311.3331 -49140.0086 -26934.8679 310.3675 -57.5413 -58.8491 310472.0128 -4.5528 -5.5375 LDB: ============= START OF LOAD BALANCING ============== 57534.7 LDB: ============== END OF LOAD BALANCING =============== 57534.7 LDB: =============== DONE WITH MIGRATION ================ 57534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57535 LDB: Largest compute 952 load 0.040331 is 13.6% of average load 0.296618 LDB: Average compute 0.010196 is 3.4% of average load 0.296618 LDB: TIME 57535 LOAD: AVG 0.296618 MAX 0.316846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57535 LOAD: AVG 0.296618 MAX 0.316846 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57535 LOAD: AVG 0.296618 MAX 0.312796 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57535 LDB: =============== DONE WITH MIGRATION ================ 57535 Info: useSync: 1 useProxySync: 0 PRESSURE: 47741500 -342.778 89.876 29.8636 89.876 74.7725 -32.2967 29.8636 -32.2967 -321.183 GPRESSURE: 47741500 -115.84 56.6626 -64.6298 224.641 14.443 176.918 -166.153 8.57121 -387.732 PRESSAVG: 47741500 -58.8271 -9.11876 -46.87 -9.11876 -4.80927 -29.8544 -46.87 -29.8544 14.6744 GPRESSAVG: 47741500 -58.7474 -10.2532 -47.131 -8.17696 -3.79294 -31.4188 -46.3684 -27.1782 13.6537 TIMING: 47741500 CPU: 57535.8, 0.00841595/step Wall: 57535.8, 0.00841595/step, 5.27984 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47741500 1944.5169 10376.6542 6863.2190 78.9720 -67871.7507 -544.6474 0.0000 0.0000 22054.4264 -27098.6098 311.6622 -49153.0362 -26930.1863 311.1488 -196.3961 -163.0427 311543.4074 -16.3207 -16.2955 PRESSURE: 47742000 -414.861 -270.569 228.817 -270.569 -427.737 78.2336 228.817 78.2336 -550.711 GPRESSURE: 47742000 -315.723 -294.921 -104.716 6.54689 -440.469 135.302 397.146 -43.6146 -600.996 PRESSAVG: 47742000 20.7108 -20.0982 -34.6377 -20.0982 -59.1047 2.58097 -34.6377 2.58097 7.6545 GPRESSAVG: 47742000 22.0306 -18.9231 -34.2536 -19.0797 -58.5577 2.79777 -35.0795 1.10012 7.53765 TIMING: 47742000 CPU: 57540.1, 0.00852801/step Wall: 57540.1, 0.00852801/step, 5.34896 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47742000 1919.8568 10390.6105 6848.9404 81.7026 -67586.4602 -836.0562 0.0000 0.0000 22140.1214 -27041.2846 312.8732 -49181.4060 -26873.8264 310.9752 -464.4362 -452.3963 312202.0773 -10.2465 -9.6632 PRESSURE: 47742500 547.057 135.447 -300.306 135.447 474.201 21.6152 -300.306 21.6152 -23.5921 GPRESSURE: 47742500 684.855 112.807 -274.986 142.088 354.929 195.153 -246.728 -61.1417 -46.0592 PRESSAVG: 47742500 21.2239 27.747 -25.5121 27.747 14.9111 9.60916 -25.5121 9.60916 6.9859 GPRESSAVG: 47742500 19.0615 27.4415 -25.0397 27.6989 14.2428 8.89533 -25.1905 6.28076 6.47631 TIMING: 47742500 CPU: 57544.3, 0.00851949/step Wall: 57544.3, 0.00851949/step, 5.34243 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47742500 1884.7629 10437.3968 6905.7832 83.9583 -67981.4210 -376.5813 0.0000 0.0000 21748.7648 -27297.3363 307.3428 -49046.1011 -27135.7725 310.8809 332.5554 331.2416 311040.6246 14.3736 13.2602 LDB: ============= START OF LOAD BALANCING ============== 57548.2 LDB: ============== END OF LOAD BALANCING =============== 57548.2 LDB: =============== DONE WITH MIGRATION ================ 57548.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57548.6 LDB: Largest compute 952 load 0.045496 is 15.3% of average load 0.296926 LDB: Average compute 0.010225 is 3.4% of average load 0.296926 LDB: TIME 57548.6 LOAD: AVG 0.296926 MAX 0.322735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57548.6 LOAD: AVG 0.296926 MAX 0.322735 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57548.6 LOAD: AVG 0.296926 MAX 0.312761 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57548.6 LDB: =============== DONE WITH MIGRATION ================ 57548.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47743000 -563.91 153.176 169.966 153.176 142.826 92.533 169.966 92.533 216.445 GPRESSURE: 47743000 -328.18 185.304 164.054 -103.328 83.6667 166.337 106.477 60.4951 158.286 PRESSAVG: 47743000 -90.6818 -35.4331 4.10043 -35.4331 -1.12793 -30.6286 4.10043 -30.6286 13.4674 GPRESSAVG: 47743000 -90.6855 -33.4487 2.01938 -37.4831 -1.71177 -29.3228 3.09818 -31.9504 14.7591 TIMING: 47743000 CPU: 57548.5, 0.00846164/step Wall: 57548.5, 0.00846164/step, 5.30498 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47743000 1845.6035 10252.6561 6878.9974 90.9791 -67780.1557 -593.2110 0.0000 0.0000 21786.0170 -27519.1136 307.8692 -49305.1306 -27352.5495 309.9441 -68.2130 -28.7424 309656.9685 -26.1141 -25.8794 PRESSURE: 47743500 -193.501 192.704 -78.1926 192.704 475.178 2.73229 -78.1926 2.73229 127.89 GPRESSURE: 47743500 -11.7149 367.974 56.8944 255.561 393.388 -28.7168 76.441 -57.6517 39.0389 PRESSAVG: 47743500 -17.0478 7.91117 22.7507 7.91117 -3.14681 -19.686 22.7507 -19.686 5.56191 GPRESSAVG: 47743500 -16.7507 6.78057 25.591 7.72707 -2.81217 -20.9573 22.2738 -19.7362 6.81094 TIMING: 47743500 CPU: 57552.7, 0.00837867/step Wall: 57552.7, 0.00837867/step, 5.2518 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47743500 1877.9255 10353.5216 6918.5251 79.7631 -67640.4906 -656.5510 0.0000 0.0000 21711.4173 -27355.8890 306.8150 -49067.3063 -27180.4091 309.3586 136.5223 140.2374 310522.4357 -4.8776 -4.2506 PRESSURE: 47744000 -208.649 -53.2539 -256.346 -53.2539 -276.354 -299.86 -256.346 -299.86 97.6646 GPRESSURE: 47744000 -97.2593 81.1914 -176.877 67.5014 -327.602 -312.738 -186.744 -60.3849 12.1997 PRESSAVG: 47744000 -17.9861 -51.4667 -16.4442 -51.4667 39.0818 -47.3263 -16.4442 -47.3263 -3.62157 GPRESSAVG: 47744000 -20.2869 -52.2981 -16.0987 -50.8061 37.5833 -46.6611 -16.1233 -44.9363 -3.63726 TIMING: 47744000 CPU: 57556.9, 0.00835369/step Wall: 57556.9, 0.00835369/step, 5.23498 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47744000 1918.5118 10356.1651 6897.5009 98.6704 -67892.1150 -620.7189 0.0000 0.0000 22048.9892 -27192.9965 311.5854 -49241.9857 -27019.1836 309.7332 -129.1130 -137.5539 310045.5335 5.8247 4.5530 LDB: ============= START OF LOAD BALANCING ============== 57561.7 LDB: ============== END OF LOAD BALANCING =============== 57561.7 LDB: =============== DONE WITH MIGRATION ================ 57561.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57562 LDB: Largest compute 952 load 0.040366 is 13.6% of average load 0.296763 LDB: Average compute 0.010192 is 3.4% of average load 0.296763 LDB: TIME 57562 LOAD: AVG 0.296763 MAX 0.321004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57562 LOAD: AVG 0.296763 MAX 0.321004 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57562 LOAD: AVG 0.296763 MAX 0.312996 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57562 LDB: =============== DONE WITH MIGRATION ================ 57562 Info: useSync: 1 useProxySync: 0 PRESSURE: 47744500 -11.2463 101.011 83.7736 101.011 -220.948 41.5691 83.7736 41.5691 40.2944 GPRESSURE: 47744500 -110.045 147.077 -18.0071 -28.5991 -170.664 185.367 72.71 -87.0692 152.847 PRESSAVG: 47744500 10.5708 -29.9009 10.8908 -29.9009 14.895 -22.1914 10.8908 -22.1914 -0.164618 GPRESSAVG: 47744500 8.01272 -29.6646 11.123 -30.3716 15.908 -21.5914 10.0381 -22.5277 0.825394 TIMING: 47744500 CPU: 57561.1, 0.00839566/step Wall: 57561.1, 0.00839566/step, 5.26011 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47744500 1890.6418 10224.2843 6907.6941 90.7494 -67774.7661 -625.9018 0.0000 0.0000 21984.3522 -27302.9460 310.6720 -49287.2983 -27125.6773 310.1312 -63.9667 -42.6205 311271.9769 8.4337 8.2487 WRITING COORDINATES TO DCD FILE AT STEP 47745000 WRITING COORDINATES TO RESTART FILE AT STEP 47745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47745000 -373.504 -44.2737 -82.5394 -44.2737 575.613 -181.238 -82.5394 -181.238 -6.3433 GPRESSURE: 47745000 -464.883 109.423 -64.9908 -34.5615 677.12 -72.7058 60.913 -104.697 96.9475 PRESSAVG: 47745000 -26.9746 -46.259 28.0009 -46.259 -0.330401 -3.9941 28.0009 -3.9941 -1.39174 GPRESSAVG: 47745000 -26.1615 -46.4726 29.569 -48.1979 1.07075 -4.20636 29.2563 -2.7844 -0.87838 TIMING: 47745000 CPU: 57565.3, 0.00837767/step Wall: 57565.3, 0.00837767/step, 5.24768 hours remaining, 3852.328125 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: 47745000 1859.6436 10526.2074 6878.7729 88.3870 -67740.4060 -647.6702 0.0000 0.0000 21776.6011 -27258.4641 307.7361 -49035.0653 -27095.6638 309.8720 65.2551 103.0618 311361.3476 -9.5656 -8.6564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47745000 PRESSURE: 47745500 -146.311 49.3877 -50.955 49.3877 -475.894 63.6085 -50.955 63.6085 341.133 GPRESSURE: 47745500 -126.465 99.6557 -211.64 114.143 -598.309 148.856 127.959 80.3623 468.911 PRESSAVG: 47745500 -31.967 16.5276 16.0416 16.5276 69.637 11.2926 16.0416 11.2926 -8.07703 GPRESSAVG: 47745500 -31.2385 15.3292 17.3131 14.959 70.2345 11.7553 14.25 12.1429 -7.95551 TIMING: 47745500 CPU: 57569.5, 0.00837368/step Wall: 57569.5, 0.00837368/step, 5.24402 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47745500 1837.9335 10315.8478 6887.3674 96.8823 -67328.3381 -849.3658 0.0000 0.0000 22010.5978 -27029.0751 311.0429 -49039.6728 -26856.0951 309.8889 -93.6907 -85.2880 311556.6610 9.8643 10.3468 LDB: ============= START OF LOAD BALANCING ============== 57575.1 LDB: ============== END OF LOAD BALANCING =============== 57575.1 LDB: =============== DONE WITH MIGRATION ================ 57575.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57575.4 LDB: Largest compute 2940 load 0.038760 is 13.0% of average load 0.297392 LDB: Average compute 0.010234 is 3.4% of average load 0.297392 LDB: TIME 57575.4 LOAD: AVG 0.297392 MAX 0.321214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57575.4 LOAD: AVG 0.297392 MAX 0.321214 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57575.4 LOAD: AVG 0.297392 MAX 0.313439 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57575.4 LDB: =============== DONE WITH MIGRATION ================ 57575.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47746000 -20.9568 0.615843 -16.0888 0.615843 351.603 360.863 -16.0888 360.863 -201.54 GPRESSURE: 47746000 -53.7086 17.476 -54.4282 110.383 309.139 308.302 -135.183 326.354 -117.301 PRESSAVG: 47746000 -8.73462 41.4598 47.8802 41.4598 45.8715 7.04606 47.8802 7.04606 10.525 GPRESSAVG: 47746000 -8.31412 42.5307 47.0049 42.4688 44.9173 5.74861 48.692 4.91974 10.8062 TIMING: 47746000 CPU: 57573.7, 0.0084061/step Wall: 57573.7, 0.0084061/step, 5.26315 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47746000 1878.2824 10394.3825 6884.3213 99.7591 -67808.0472 -660.6174 0.0000 0.0000 22095.6581 -27116.2612 312.2449 -49211.9193 -26942.2405 311.2000 43.0356 46.0430 311261.8680 15.8873 15.8031 PRESSURE: 47746500 -498.831 194.923 -233.075 194.923 -202.477 78.8414 -233.075 78.8414 -160.357 GPRESSURE: 47746500 -505.613 56.2912 -159.939 134.013 -151.407 -101.725 -220.915 146.161 -157.275 PRESSAVG: 47746500 -83.7782 -49.0505 55.6086 -49.0505 93.0396 36.4228 55.6086 36.4228 35.6821 GPRESSAVG: 47746500 -82.152 -49.1226 55.8424 -50.9193 91.2468 36.968 55.9298 35.6549 33.988 TIMING: 47746500 CPU: 57577.9, 0.00846276/step Wall: 57577.9, 0.00846276/step, 5.29745 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47746500 1915.7456 10360.4568 6824.8124 84.4614 -67743.8929 -565.5887 0.0000 0.0000 22125.1492 -26998.8561 312.6617 -49124.0053 -26822.4997 311.0424 -287.2217 -271.4315 310561.7420 14.9812 14.3609 PRESSURE: 47747000 -540.598 3.52232 303.798 3.52232 -52.3843 166.119 303.798 166.119 -182.428 GPRESSURE: 47747000 -277.674 -73.4593 413.206 47.553 -196.32 164.759 353.615 53.7194 -231.491 PRESSAVG: 47747000 -35.7862 -14.0417 65.7691 -14.0417 48.944 77.7279 65.7691 77.7279 -7.75319 GPRESSAVG: 47747000 -34.5372 -13.8304 66.7521 -14.5013 49.071 78.2889 67.0477 79.2027 -6.8037 TIMING: 47747000 CPU: 57582.1, 0.00844679/step Wall: 57582.1, 0.00844679/step, 5.28628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47747000 1853.6032 10324.3800 6882.8107 90.7115 -67462.2839 -799.0453 0.0000 0.0000 21976.5762 -27133.2476 310.5621 -49109.8238 -26950.5130 311.3114 -258.4701 -235.1616 311540.5636 1.8015 2.5767 PRESSURE: 47747500 -294.901 -178.191 147.294 -178.191 -72.6825 271.802 147.294 271.802 135.575 GPRESSURE: 47747500 -114.61 -55.0777 66.5979 -216.025 -129.359 293.331 96.0019 247.141 60.5737 PRESSAVG: 47747500 52.9536 -7.41353 17.9232 -7.41353 -25.6607 34.603 17.9232 34.603 6.42923 GPRESSAVG: 47747500 50.0336 -7.68456 16.0498 -4.1049 -25.5382 34.0191 17.1356 34.2131 6.74573 TIMING: 47747500 CPU: 57586.3, 0.00840128/step Wall: 57586.3, 0.00840128/step, 5.25663 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47747500 1897.6500 10471.8322 6872.3837 85.5139 -67545.3574 -737.2015 0.0000 0.0000 22004.1747 -26951.0044 310.9521 -48955.1791 -26780.9112 311.3046 -77.3364 -61.1318 311007.7679 11.2407 10.4137 LDB: ============= START OF LOAD BALANCING ============== 57588.6 LDB: ============== END OF LOAD BALANCING =============== 57588.6 LDB: =============== DONE WITH MIGRATION ================ 57588.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57588.9 LDB: Largest compute 952 load 0.039418 is 13.2% of average load 0.297593 LDB: Average compute 0.010239 is 3.4% of average load 0.297593 LDB: TIME 57588.9 LOAD: AVG 0.297593 MAX 0.319155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57588.9 LOAD: AVG 0.297593 MAX 0.319155 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57588.9 LOAD: AVG 0.297593 MAX 0.313381 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57588.9 LDB: =============== DONE WITH MIGRATION ================ 57588.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47748000 -746.622 -63.9003 -205.623 -63.9003 -158.888 -127.359 -205.623 -127.359 27.8934 GPRESSURE: 47748000 -614.981 -39.6904 -297.685 -68.4301 -297.256 -39.7204 -246.615 -151.435 15.8165 PRESSAVG: 47748000 -40.4475 -35.4984 -98.9732 -35.4984 -4.67713 26.8419 -98.9732 26.8419 -4.93219 GPRESSAVG: 47748000 -39.5788 -35.2159 -97.9096 -36.6426 -4.86306 26.0638 -97.9154 28.1314 -5.22728 TIMING: 47748000 CPU: 57590.5, 0.00838633/step Wall: 57590.5, 0.00838633/step, 5.24612 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47748000 1915.3748 10412.6395 6920.9170 84.1995 -67325.2883 -865.0093 0.0000 0.0000 21811.6494 -27045.5173 308.2314 -48857.1667 -26879.1044 311.2105 -292.5388 -298.8069 312894.6857 -16.6856 -16.5564 PRESSURE: 47748500 83.0698 43.4365 7.27548 43.4365 237.104 -381.772 7.27548 -381.772 371.929 GPRESSURE: 47748500 -59.4129 173.458 67.9688 24.5607 320.675 -355.322 -197.71 -129.726 435.066 PRESSAVG: 47748500 -33.3645 15.1733 -62.172 15.1733 -9.0656 53.0738 -62.172 53.0738 1.89036 GPRESSAVG: 47748500 -33.1443 14.9686 -63.1422 16.2743 -9.02795 54.1834 -61.7968 52.8134 0.99988 TIMING: 47748500 CPU: 57594.7, 0.00838602/step Wall: 57594.7, 0.00838602/step, 5.24476 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47748500 1858.3060 10402.9749 6854.8638 83.3772 -67644.8194 -744.5042 0.0000 0.0000 21858.9097 -27330.8918 308.8993 -49189.8015 -27155.2053 310.2196 230.7010 232.1093 311231.2360 -13.5132 -13.7241 PRESSURE: 47749000 -512.461 222.382 52.7934 222.382 -503.171 -226.962 52.7934 -226.962 252.346 GPRESSURE: 47749000 -472.183 108.897 175.036 51.799 -461.061 -0.489671 108.579 -234.925 255.777 PRESSAVG: 47749000 -35.4077 -4.93613 -50.0495 -4.93613 90.7895 32.1785 -50.0495 32.1785 -39.962 GPRESSAVG: 47749000 -35.4374 -5.97963 -48.0756 -5.03848 89.8889 30.3734 -51.6342 34.1276 -42.0962 TIMING: 47749000 CPU: 57599, 0.00845841/step Wall: 57599, 0.00845841/step, 5.28886 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47749000 1933.3049 10341.6454 6841.5915 75.0765 -67869.1779 -587.7397 0.0000 0.0000 21853.2451 -27412.0541 308.8192 -49265.2992 -27237.1889 309.7573 -254.4287 -225.8221 311712.3238 5.1399 4.1184 LDB: ============= START OF LOAD BALANCING ============== 57602 LDB: ============== END OF LOAD BALANCING =============== 57602 LDB: =============== DONE WITH MIGRATION ================ 57602 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57602.4 LDB: Largest compute 132 load 0.039210 is 13.2% of average load 0.297811 LDB: Average compute 0.010247 is 3.4% of average load 0.297811 LDB: TIME 57602.4 LOAD: AVG 0.297811 MAX 0.32851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57602.4 LOAD: AVG 0.297811 MAX 0.32851 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57602.4 LOAD: AVG 0.297811 MAX 0.313452 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57602.4 LDB: =============== DONE WITH MIGRATION ================ 57602.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47749500 -37.578 160.187 7.33048 160.187 -132.428 238.838 7.33048 238.838 -91.5314 GPRESSURE: 47749500 -125.192 177.922 150.061 -38.538 12.2203 314.384 -33.7041 187.97 -155.58 PRESSAVG: 47749500 -30.929 -28.1778 -2.60209 -28.1778 -10.1566 16.5244 -2.60209 16.5244 14.864 GPRESSAVG: 47749500 -29.0654 -27.7011 -3.77294 -29.7153 -9.8857 18.1242 -1.89961 17.8152 17.1482 TIMING: 47749500 CPU: 57603.2, 0.00838807/step Wall: 57603.2, 0.00838808/step, 5.24371 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47749500 1853.1011 10329.4989 6821.7148 94.2831 -68050.3271 -409.0987 0.0000 0.0000 22052.2414 -27308.5866 311.6314 -49360.8279 -27136.0437 310.2208 -87.1791 -89.5174 310919.4503 -8.7405 -7.2676 WRITING COORDINATES TO DCD FILE AT STEP 47750000 WRITING COORDINATES TO RESTART FILE AT STEP 47750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47750000 -627.036 51.4259 99.7091 51.4259 863.64 97.7878 99.7091 97.7878 151.637 GPRESSURE: 47750000 -613.2 61.8781 73.6398 269.616 854.281 7.15139 246.547 131.978 233.435 PRESSAVG: 47750000 -33.4492 -23.8174 -74.7469 -23.8174 -21.0261 46.1091 -74.7469 46.1091 42.7927 GPRESSAVG: 47750000 -31.7704 -26.3801 -75.4224 -23.7157 -20.1177 47.9516 -76.97 46.7616 41.6304 TIMING: 47750000 CPU: 57607.4, 0.00841298/step Wall: 57607.4, 0.00841298/step, 5.25811 hours remaining, 3852.328125 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: 47750000 1857.8021 10356.2269 6840.9542 84.8876 -67904.5598 -500.2697 0.0000 0.0000 21886.0654 -27378.8932 309.2830 -49264.9587 -27214.7505 308.7730 129.4138 158.1722 312316.6457 -3.8942 -3.4192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47750000 PRESSURE: 47750500 680.073 -175.007 -212.215 -175.007 215.256 43.3655 -212.215 43.3655 -418.213 GPRESSURE: 47750500 658.66 -153.955 -212.638 -145.217 322.124 109.342 -159.482 -20.3157 -423.729 PRESSAVG: 47750500 3.21956 -41.8975 -14.5168 -41.8975 0.0420566 44.4538 -14.5168 44.4538 5.84746 GPRESSAVG: 47750500 4.84751 -42.5834 -13.5031 -42.0977 0.443528 44.1456 -16.4044 44.0225 7.20713 TIMING: 47750500 CPU: 57611.6, 0.00841236/step Wall: 57611.6, 0.00841236/step, 5.25656 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47750500 1870.0781 10370.5065 6884.2499 80.2382 -67853.6425 -474.1124 0.0000 0.0000 21831.3805 -27291.3017 308.5103 -49122.6822 -27124.2642 309.2007 159.0387 185.6849 310901.5964 3.0364 4.1661 LDB: ============= START OF LOAD BALANCING ============== 57615.5 LDB: ============== END OF LOAD BALANCING =============== 57615.5 LDB: =============== DONE WITH MIGRATION ================ 57615.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57615.8 LDB: Largest compute 952 load 0.041869 is 14.1% of average load 0.296771 LDB: Average compute 0.010204 is 3.4% of average load 0.296771 LDB: TIME 57615.8 LOAD: AVG 0.296771 MAX 0.321897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57615.8 LOAD: AVG 0.296771 MAX 0.321897 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57615.8 LOAD: AVG 0.296771 MAX 0.312642 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57615.8 LDB: =============== DONE WITH MIGRATION ================ 57615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47751000 -266.86 -60.3735 -32.962 -60.3735 2.02201 -57.0956 -32.962 -57.0956 1025.97 GPRESSURE: 47751000 -204.024 -63.367 -41.4173 -80.5065 69.5971 190.323 -48.573 22.6801 933.355 PRESSAVG: 47751000 24.1266 -63.0904 -5.80561 -63.0904 -48.8547 48.674 -5.80561 48.674 11.0084 GPRESSAVG: 47751000 23.1721 -61.6424 -4.29744 -63.5373 -49.9228 49.202 -6.00704 47.4311 11.2392 TIMING: 47751000 CPU: 57615.8, 0.00841018/step Wall: 57615.8, 0.00841019/step, 5.25403 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47751000 1834.6366 10203.4540 6836.9985 80.2289 -67895.7998 -481.0493 0.0000 0.0000 21782.0140 -27639.5172 307.8126 -49421.5312 -27471.8850 309.0022 253.7095 266.3093 311053.2111 -4.5732 -5.1705 PRESSURE: 47751500 96.2154 -162.926 -23.0595 -162.926 233.265 -231.222 -23.0595 -231.222 382.658 GPRESSURE: 47751500 170.472 -283.342 129.93 -112.042 70.37 -317.367 5.29338 -253.878 541.995 PRESSAVG: 47751500 25.2934 -58.9425 -22.7745 -58.9425 -36.1379 41.2188 -22.7745 41.2188 19.5165 GPRESSAVG: 47751500 25.7621 -60.8851 -22.4801 -58.416 -36.5056 42.1924 -24.5101 38.7664 18.9167 TIMING: 47751500 CPU: 57619.9, 0.00833494/step Wall: 57619.9, 0.00833494/step, 5.20586 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47751500 1870.7849 10179.1404 6892.2682 79.7851 -68176.9701 -291.2941 0.0000 0.0000 21874.9032 -27571.3825 309.1253 -49446.2857 -27403.1059 307.9585 237.3796 260.9457 311766.8008 2.8907 2.7244 PRESSURE: 47752000 -290.25 -109.643 168.636 -109.643 -38.3353 197.28 168.636 197.28 539.081 GPRESSURE: 47752000 -323.317 -92.4664 286.36 -265.921 244.319 200.622 255.58 206.648 343.864 PRESSAVG: 47752000 50.9853 -70.9459 -17.9289 -70.9459 -47.1479 45.045 -17.9289 45.045 6.56919 GPRESSAVG: 47752000 51.0518 -71.8347 -19.7872 -69.7133 -48.842 45.8754 -17.4194 47.9287 6.37049 TIMING: 47752000 CPU: 57624.1, 0.00834444/step Wall: 57624.1, 0.00834444/step, 5.21064 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47752000 1896.6136 10326.7172 6800.0887 82.3850 -67873.1224 -464.9500 0.0000 0.0000 21825.0230 -27407.2449 308.4204 -49232.2679 -27238.4154 308.3719 70.1653 88.2884 312057.3564 3.4689 2.8601 LDB: ============= START OF LOAD BALANCING ============== 57628.9 LDB: ============== END OF LOAD BALANCING =============== 57628.9 LDB: =============== DONE WITH MIGRATION ================ 57628.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57629.2 LDB: Largest compute 2950 load 0.041420 is 14.0% of average load 0.296581 LDB: Average compute 0.010212 is 3.4% of average load 0.296581 LDB: TIME 57629.2 LOAD: AVG 0.296581 MAX 0.333915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57629.2 LOAD: AVG 0.296581 MAX 0.333915 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57629.2 LOAD: AVG 0.296581 MAX 0.312676 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57629.2 LDB: =============== DONE WITH MIGRATION ================ 57629.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47752500 305.802 213.236 26.7649 213.236 -28.9395 498.426 26.7649 498.426 -214.974 GPRESSURE: 47752500 249.566 110.392 157.389 203.796 40.7423 522.067 -108.599 503.791 -54.9804 PRESSAVG: 47752500 99.5138 -93.8546 -70.7347 -93.8546 -48.6182 85.8183 -70.7347 85.8183 -10.0403 GPRESSAVG: 47752500 98.8495 -93.1372 -70.26 -93.7459 -50.2491 85.7779 -69.1279 87.0137 -9.58006 TIMING: 47752500 CPU: 57628.3, 0.00844381/step Wall: 57628.3, 0.00844381/step, 5.27152 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47752500 1856.7357 10314.7219 6844.3060 72.7542 -67614.5090 -658.3954 0.0000 0.0000 21788.7998 -27395.5867 307.9085 -49184.3866 -27220.3153 308.3348 20.6296 78.4427 311426.3257 13.6184 13.0068 PRESSURE: 47753000 93.543 -186.607 -91.0627 -186.607 384.893 30.7424 -91.0627 30.7424 -218.018 GPRESSURE: 47753000 184.503 -249.732 -257.295 -362.498 232.482 84.3824 -130.689 114.493 -147.355 PRESSAVG: 47753000 -32.4729 -85.6877 -0.379845 -85.6877 57.0723 41.9114 -0.379845 41.9114 24.265 GPRESSAVG: 47753000 -33.8096 -84.287 -2.45093 -87.2632 55.6084 42.2111 -0.750213 42.8287 23.441 TIMING: 47753000 CPU: 57632.5, 0.00835937/step Wall: 57632.5, 0.00835937/step, 5.21764 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47753000 1920.8218 10401.7197 6794.8619 92.4823 -67884.9652 -585.6406 0.0000 0.0000 22008.6064 -27252.1137 311.0147 -49260.7201 -27081.5031 309.8790 86.8061 89.8767 311817.3602 16.2881 15.0799 PRESSURE: 47753500 -612.129 9.5622 -114.99 9.5622 275.001 111.776 -114.99 111.776 -666.922 GPRESSURE: 47753500 -569.03 -168.554 4.6326 122.222 316.897 203.227 -28.9918 -110.597 -623.241 PRESSAVG: 47753500 0.179938 -77.1903 -50.051 -77.1903 26.4858 0.939525 -50.051 0.939526 0.777096 GPRESSAVG: 47753500 -0.681421 -79.0299 -51.5477 -77.1723 26.7884 3.07309 -49.1301 0.401047 2.16179 TIMING: 47753500 CPU: 57636.7, 0.00830228/step Wall: 57636.7, 0.00830228/step, 5.18085 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47753500 1852.1075 10499.0891 6832.3829 90.8941 -67870.9435 -601.7109 0.0000 0.0000 21890.2616 -27307.9192 309.3423 -49198.1808 -27140.1691 310.5684 -334.6833 -291.7915 312538.4060 9.1476 9.4229 LDB: ============= START OF LOAD BALANCING ============== 57642.2 LDB: ============== END OF LOAD BALANCING =============== 57642.2 LDB: =============== DONE WITH MIGRATION ================ 57642.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57642.5 LDB: Largest compute 2937 load 0.042500 is 14.3% of average load 0.296961 LDB: Average compute 0.010204 is 3.4% of average load 0.296961 LDB: TIME 57642.5 LOAD: AVG 0.296961 MAX 0.321601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57642.5 LOAD: AVG 0.296961 MAX 0.321601 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57642.5 LOAD: AVG 0.296961 MAX 0.313037 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57642.5 LDB: =============== DONE WITH MIGRATION ================ 57642.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47754000 145.05 -479.122 95.7304 -479.122 -46.8436 -324.338 95.7304 -324.338 -104.214 GPRESSURE: 47754000 52.5294 -450.86 177.904 -262.582 68.8448 -227.861 25.6802 -194.207 -110.284 PRESSAVG: 47754000 -27.8285 -81.9458 -48.2627 -81.9458 20.7533 38.5828 -48.2627 38.5828 8.24499 GPRESSAVG: 47754000 -27.6902 -81.7438 -48.5774 -82.5281 19.9573 38.6021 -48.7198 39.5723 7.58463 TIMING: 47754000 CPU: 57640.8, 0.00831229/step Wall: 57640.8, 0.00831229/step, 5.18595 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47754000 1861.3656 10414.2842 6834.2759 83.8463 -67802.8314 -537.1956 0.0000 0.0000 21916.8401 -27229.4150 309.7179 -49146.2551 -27052.6046 309.6989 -2.0026 3.6968 311368.7533 0.3899 -0.0494 PRESSURE: 47754500 202.406 -349.13 -192.294 -349.13 -352.916 -110.014 -192.294 -110.014 90.0107 GPRESSURE: 47754500 89.7593 -211.068 -229.573 -519.552 -179.379 -251.398 -226.192 116.414 99.6741 PRESSAVG: 47754500 0.672548 -61.2877 -11.0481 -61.2877 44.8856 -26.2999 -11.0481 -26.2999 23.0919 GPRESSAVG: 47754500 1.10507 -62.6053 -9.04375 -62.7579 44.7627 -23.6937 -11.7419 -26.5981 22.9948 TIMING: 47754500 CPU: 57645, 0.00835957/step Wall: 57645, 0.00835957/step, 5.21428 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47754500 1877.5833 10344.8642 6895.0172 75.8678 -67836.2573 -665.6339 0.0000 0.0000 21853.1224 -27455.4364 308.8175 -49308.5588 -27286.5903 309.8265 -20.1667 3.3516 310338.3963 22.8833 22.9542 WRITING COORDINATES TO DCD FILE AT STEP 47755000 WRITING COORDINATES TO RESTART FILE AT STEP 47755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47755000 -327.32 144.805 -374.376 144.805 -203.165 -20.562 -374.376 -20.562 -463.399 GPRESSURE: 47755000 -347.018 -153.816 -401.493 80.7163 -20.2746 22.8848 -313.803 54.9235 -525.563 PRESSAVG: 47755000 22.0282 -35.3057 -30.6026 -35.3057 3.67689 6.34469 -30.6026 6.34469 35.2559 GPRESSAVG: 47755000 21.6 -35.6262 -30.6012 -34.2372 2.71119 6.44581 -30.4679 4.26692 35.1275 TIMING: 47755000 CPU: 57649.2, 0.00834387/step Wall: 57649.2, 0.00834387/step, 5.20333 hours remaining, 3852.328125 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: 47755000 1929.0424 10309.3218 6839.9248 77.2911 -67736.9858 -733.0074 0.0000 0.0000 21902.4156 -27411.9975 309.5141 -49314.4131 -27230.4853 308.8015 -331.2946 -297.6185 311555.3236 20.3203 19.8129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47755000 PRESSURE: 47755500 -671.074 -90.6212 -717.098 -90.6212 -108.343 -36.2173 -717.098 -36.2173 -98.5343 GPRESSURE: 47755500 -734.035 -46.8869 -694.416 -84.7595 -114.591 -59.9162 -389.025 -21.9621 -0.472844 PRESSAVG: 47755500 1.64124 -93.6867 19.0431 -93.6867 33.3163 8.84839 19.0431 8.84839 8.72785 GPRESSAVG: 47755500 1.88655 -94.9458 19.8592 -92.2074 31.4124 8.50894 17.6228 10.3186 9.21281 TIMING: 47755500 CPU: 57653.3, 0.00834576/step Wall: 57653.3, 0.00834576/step, 5.20335 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47755500 1801.8353 10329.0056 6900.4272 79.9109 -67765.8934 -707.2730 0.0000 0.0000 22036.2584 -27325.7289 311.4055 -49361.9873 -27147.2343 309.7416 -292.6507 -283.0327 311566.8896 14.5618 14.1706 LDB: ============= START OF LOAD BALANCING ============== 57655.6 LDB: ============== END OF LOAD BALANCING =============== 57655.6 LDB: =============== DONE WITH MIGRATION ================ 57655.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57655.9 LDB: Largest compute 754 load 0.039990 is 13.4% of average load 0.297625 LDB: Average compute 0.010219 is 3.4% of average load 0.297625 LDB: TIME 57655.9 LOAD: AVG 0.297625 MAX 0.319701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57655.9 LOAD: AVG 0.297625 MAX 0.319701 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57655.9 LOAD: AVG 0.297625 MAX 0.31386 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57655.9 LDB: =============== DONE WITH MIGRATION ================ 57655.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47756000 592.77 128.848 193.409 128.848 311.87 -329.252 193.409 -329.252 -155.03 GPRESSURE: 47756000 531.064 175.474 231.361 218.008 379.366 -290.309 65.3786 -145.19 -97.4115 PRESSAVG: 47756000 3.3538 -15.8546 -9.61015 -15.8546 9.61931 -40.0602 -9.61015 -40.0602 -0.233627 GPRESSAVG: 47756000 4.45711 -15.2271 -10.8977 -14.9354 8.87134 -39.6084 -9.26977 -40.5308 -0.38484 TIMING: 47756000 CPU: 57657.5, 0.00836958/step Wall: 57657.5, 0.00836958/step, 5.21704 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47756000 1837.5679 10326.1209 6938.5700 79.2204 -67895.0680 -518.3636 0.0000 0.0000 21880.3076 -27351.6449 309.2017 -49231.9525 -27184.2247 310.2364 249.8698 271.0064 309738.4770 4.2465 4.3145 PRESSURE: 47756500 -187.894 -229.068 172.589 -229.068 106.144 -425.859 172.589 -425.859 -408.594 GPRESSURE: 47756500 -187.691 -288.985 46.9179 -208.62 -9.41757 -456.665 180.48 -508.909 -258.413 PRESSAVG: 47756500 13.7037 -3.74934 60.9776 -3.74934 45.2757 19.313 60.9776 19.313 11.121 GPRESSAVG: 47756500 13.9204 -3.90097 62.0737 -1.8911 44.3659 19.0728 61.0153 20.1495 11.6577 TIMING: 47756500 CPU: 57661.7, 0.00832075/step Wall: 57661.7, 0.00832075/step, 5.18545 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47756500 1914.1408 10510.2876 6855.2427 88.4045 -67850.5425 -594.5712 0.0000 0.0000 21909.0356 -27168.0026 309.6076 -49077.0382 -27002.6544 311.0938 -163.4480 -151.8405 312151.8972 23.3668 23.3147 PRESSURE: 47757000 609.832 88.6991 5.52393 88.6991 158.554 -69.1985 5.52393 -69.1985 -274.977 GPRESSURE: 47757000 615.744 -93.5341 -27.7398 -119.474 189.77 69.4419 175.706 -179.187 -302.991 PRESSAVG: 47757000 12.1462 14.5009 43.4653 14.5009 -9.76001 84.5503 43.4653 84.5503 15.9837 GPRESSAVG: 47757000 10.4905 14.9536 43.768 13.0402 -8.1062 84.9012 42.0866 85.2573 16.3395 TIMING: 47757000 CPU: 57665.9, 0.00835545/step Wall: 57665.9, 0.00835545/step, 5.20591 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47757000 1851.4841 10350.5386 6863.2250 90.6726 -67562.6441 -820.4850 0.0000 0.0000 22014.9094 -27212.2995 311.1038 -49227.2089 -27043.6738 311.2235 164.4699 167.5077 310298.3359 6.1233 6.2413 LDB: ============= START OF LOAD BALANCING ============== 57668.9 LDB: ============== END OF LOAD BALANCING =============== 57668.9 LDB: =============== DONE WITH MIGRATION ================ 57668.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57669.3 LDB: Largest compute 132 load 0.039757 is 13.4% of average load 0.297547 LDB: Average compute 0.010207 is 3.4% of average load 0.297547 LDB: TIME 57669.3 LOAD: AVG 0.297547 MAX 0.31841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57669.3 LOAD: AVG 0.297547 MAX 0.31841 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57669.3 LOAD: AVG 0.297547 MAX 0.313541 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57669.3 LDB: =============== DONE WITH MIGRATION ================ 57669.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47757500 -57.7051 -164.111 102.084 -164.111 166.636 -91.0617 102.084 -91.0617 43.5498 GPRESSURE: 47757500 54.6889 -67.2733 300.099 -162.28 175.448 -51.6979 84.7391 18.3234 -30.2044 PRESSAVG: 47757500 -1.96206 14.1917 -43.5959 14.1917 29.6339 33.1522 -43.5959 33.1522 -2.04551 GPRESSAVG: 47757500 -3.73143 16.3865 -44.2209 12.6263 30.57 31.4315 -41.5607 35.0672 -1.47483 TIMING: 47757500 CPU: 57670.1, 0.0084468/step Wall: 57670.1, 0.0084468/step, 5.26165 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47757500 1851.8107 10325.0478 6899.8446 84.8478 -67500.9102 -653.9925 0.0000 0.0000 21915.7809 -27077.5709 309.7030 -48993.3518 -26912.5162 311.1469 50.8268 66.6443 312250.2631 8.5421 8.4546 PRESSURE: 47758000 -359.9 -231.403 -282.026 -231.403 -183.377 -144.475 -282.026 -144.475 466.135 GPRESSURE: 47758000 -387.305 -101.577 -117.897 -164.027 -28.1953 -2.37653 -293.251 -361.376 362.573 PRESSAVG: 47758000 -10.272 -87.3403 -24.3732 -87.3403 105.851 79.6413 -24.3732 79.6413 -28.5868 GPRESSAVG: 47758000 -9.04433 -86.4628 -24.4585 -86.595 106.926 78.1239 -23.0735 79.2955 -28.6477 TIMING: 47758000 CPU: 57674.3, 0.00839292/step Wall: 57674.3, 0.00839292/step, 5.22692 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47758000 1864.3411 10381.0989 6901.8678 85.7116 -67551.5326 -741.8540 0.0000 0.0000 22065.9334 -26994.4339 311.8248 -49060.3673 -26821.0392 311.2826 -25.7139 -17.6425 311927.3195 22.3307 23.0780 PRESSURE: 47758500 127.408 -163.279 52.4205 -163.279 -409.799 7.46346 52.4205 7.46346 -287.376 GPRESSURE: 47758500 -76.959 -237.19 -55.242 -60.3134 -212.639 145.905 -163.402 -239.349 -241.968 PRESSAVG: 47758500 -10.0248 45.596 -82.1069 45.596 72.09 65.0579 -82.1069 65.0579 14.5567 GPRESSAVG: 47758500 -8.36475 45.6576 -81.2633 46.5746 71.8033 66.1335 -81.7441 63.8919 14.3222 TIMING: 47758500 CPU: 57678.5, 0.00843792/step Wall: 57678.5, 0.00843792/step, 5.25378 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47758500 1898.0827 10306.0514 6829.7320 83.6867 -67650.5752 -540.3718 0.0000 0.0000 21838.0599 -27235.3343 308.6047 -49073.3942 -27070.9143 310.5516 -189.9224 -177.1886 311421.8262 25.5406 25.9203 LDB: ============= START OF LOAD BALANCING ============== 57682.4 LDB: ============== END OF LOAD BALANCING =============== 57682.4 LDB: =============== DONE WITH MIGRATION ================ 57682.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57682.8 LDB: Largest compute 3055 load 0.038283 is 12.9% of average load 0.297626 LDB: Average compute 0.010253 is 3.4% of average load 0.297626 LDB: TIME 57682.8 LOAD: AVG 0.297626 MAX 0.319715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57682.8 LOAD: AVG 0.297626 MAX 0.319715 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57682.8 LOAD: AVG 0.297626 MAX 0.313631 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57682.8 LDB: =============== DONE WITH MIGRATION ================ 57682.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47759000 245 -56.3889 -121.006 -56.3889 241.787 155.076 -121.006 155.076 -363.994 GPRESSURE: 47759000 282.489 -161.253 -99.0709 60.353 158.4 67.5184 -159.576 84.8314 -257.01 PRESSAVG: 47759000 -9.13971 63.5535 -37.4781 63.5535 10.8509 -29.5559 -37.4781 -29.5559 -11.4747 GPRESSAVG: 47759000 -7.62346 62.9458 -38.389 63.5806 10.5158 -31.4747 -38.4115 -29.2546 -11.2154 TIMING: 47759000 CPU: 57682.7, 0.00841143/step Wall: 57682.7, 0.00841142/step, 5.23611 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47759000 1856.7128 10325.0234 6841.5233 77.4327 -67619.2830 -707.4679 0.0000 0.0000 22193.8849 -27032.1738 313.6330 -49226.0587 -26847.9247 310.3149 40.9309 61.2930 311282.4546 -3.2545 -2.7744 PRESSURE: 47759500 -37.7551 -289.685 -364.143 -289.685 546.776 190.248 -364.143 190.248 569.057 GPRESSURE: 47759500 70.0679 -332.115 -118.409 -372.724 546.997 32.7668 -359.785 189.741 476.493 PRESSAVG: 47759500 -36.3826 45.8621 34.1764 45.8621 85.687 23.2843 34.1764 23.2843 19.2573 GPRESSAVG: 47759500 -36.2386 43.0452 35.9912 44.2786 85.9757 23.7531 35.5999 21.0236 18.0119 TIMING: 47759500 CPU: 57686.9, 0.00841359/step Wall: 57686.9, 0.00841359/step, 5.23629 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47759500 1926.4328 10424.7882 6879.4290 81.8463 -67954.4439 -445.0232 0.0000 0.0000 21905.6071 -27181.3638 309.5592 -49086.9709 -27017.1307 311.1101 359.3594 364.5193 310848.8460 22.8539 22.5830 WRITING COORDINATES TO DCD FILE AT STEP 47760000 WRITING COORDINATES TO RESTART FILE AT STEP 47760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47760000 206.139 -345.033 -230.493 -345.033 432.526 56.5883 -230.493 56.5883 -279.774 GPRESSURE: 47760000 302.77 -442.321 -238.818 -442.317 218.486 87.2657 -274.939 173.88 -80.6913 PRESSAVG: 47760000 -0.955026 37.2712 -18.4771 37.2712 -13.538 43.6584 -18.4771 43.6584 9.6268 GPRESSAVG: 47760000 -1.62139 40.327 -19.4957 36.6319 -13.7932 43.0003 -20.0421 42.2604 10.8119 TIMING: 47760000 CPU: 57691.2, 0.00851565/step Wall: 57691.2, 0.00851565/step, 5.29863 hours remaining, 3852.328125 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: 47760000 1910.2398 10464.3674 6890.8047 86.9237 -67675.0881 -623.2571 0.0000 0.0000 22087.1426 -26858.8670 312.1246 -48946.0095 -26681.7400 311.3506 119.6303 146.8549 311746.9427 -1.6221 -1.5342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47760000 LDB: ============= START OF LOAD BALANCING ============== 57695.9 LDB: ============== END OF LOAD BALANCING =============== 57695.9 LDB: =============== DONE WITH MIGRATION ================ 57695.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57696.3 LDB: Largest compute 754 load 0.040524 is 13.6% of average load 0.297579 LDB: Average compute 0.010251 is 3.4% of average load 0.297579 LDB: TIME 57696.3 LOAD: AVG 0.297579 MAX 0.325072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57696.3 LOAD: AVG 0.297579 MAX 0.325072 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57696.3 LOAD: AVG 0.297579 MAX 0.313623 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57696.3 LDB: =============== DONE WITH MIGRATION ================ 57696.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47760500 -410.142 88.8605 168.849 88.8605 181.024 305.502 168.849 305.502 478.561 GPRESSURE: 47760500 -326.726 -105.391 159.162 259.411 124.947 249.456 232.196 67.5382 494.956 PRESSAVG: 47760500 61.083 32.5656 57.7563 32.5656 -21.5793 36.8688 57.7563 36.8688 15.6665 GPRESSAVG: 47760500 61.1066 32.1761 57.9572 32.0406 -20.9135 36.2268 57.0627 36.9622 15.861 TIMING: 47760500 CPU: 57695.4, 0.00842399/step Wall: 57695.4, 0.00842399/step, 5.24043 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47760500 1872.2911 10429.7868 6853.6362 77.4239 -68023.1522 -432.1219 0.0000 0.0000 22252.9915 -26969.1446 314.4683 -49222.1360 -26795.1103 311.8635 83.1479 97.7258 309704.8195 18.3901 18.6847 PRESSURE: 47761000 423.725 -2.29299 -79.6755 -2.29299 122.915 157.572 -79.6755 157.572 563.657 GPRESSURE: 47761000 372.499 108.829 -158.357 18.2611 224.902 304.409 -59.9528 131.099 644.856 PRESSAVG: 47761000 -29.8243 -0.434938 27.8688 -0.434938 -62.0489 40.8343 27.8688 40.8343 3.84279 GPRESSAVG: 47761000 -30.759 2.06932 26.5042 0.10949 -61.7329 39.7865 27.9373 40.8849 4.83967 TIMING: 47761000 CPU: 57699.6, 0.00833216/step Wall: 57699.6, 0.00833216/step, 5.18214 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47761000 1879.1030 10430.6975 6867.0823 98.9672 -67668.3701 -670.8730 0.0000 0.0000 21778.5112 -27284.8819 307.7631 -49063.3931 -27103.6636 310.8373 370.0989 414.0857 311694.0206 -29.3435 -29.2174 PRESSURE: 47761500 95.0939 -123.658 105.108 -123.658 -363.241 81.3026 105.108 81.3026 145.597 GPRESSURE: 47761500 -44.8746 -102.657 189.104 -66.6213 -200.002 104.956 135.795 94.6024 98.2741 PRESSAVG: 47761500 -34.7301 20.6612 8.24682 20.6612 -34.4331 55.053 8.24682 55.053 32.2119 GPRESSAVG: 47761500 -33.6565 18.2335 10.9195 21.5006 -34.9231 56.2456 10.697 53.7393 31.2998 TIMING: 47761500 CPU: 57703.7, 0.00839137/step Wall: 57703.7, 0.00839137/step, 5.2178 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47761500 1875.9823 10299.8341 6890.2112 77.1747 -67569.0485 -743.0620 0.0000 0.0000 21927.8594 -27241.0488 309.8737 -49168.9082 -27075.8260 310.1957 -40.8502 -48.8675 311279.0836 -12.3171 -12.4266 LDB: ============= START OF LOAD BALANCING ============== 57709.3 LDB: ============== END OF LOAD BALANCING =============== 57709.3 LDB: =============== DONE WITH MIGRATION ================ 57709.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57709.7 LDB: Largest compute 132 load 0.039918 is 13.4% of average load 0.297805 LDB: Average compute 0.010219 is 3.4% of average load 0.297805 LDB: TIME 57709.7 LOAD: AVG 0.297805 MAX 0.323094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57709.7 LOAD: AVG 0.297805 MAX 0.323094 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57709.7 LOAD: AVG 0.297805 MAX 0.313814 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57709.7 LDB: =============== DONE WITH MIGRATION ================ 57709.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47762000 -16.7491 -72.6349 -289.567 -72.6349 -60.5236 70.3309 -289.567 70.3309 -279.035 GPRESSURE: 47762000 103.103 50.6319 -273.475 -44.6632 -29.4857 -52.5981 -92.1591 192.718 -372.108 PRESSAVG: 47762000 -7.02584 -17.7295 23.5609 -17.7295 -10.3691 81.5108 23.5609 81.5108 13.8131 GPRESSAVG: 47762000 -7.62205 -16.0697 23.6422 -18.3339 -8.66718 80.827 23.2018 82.7543 14.244 TIMING: 47762000 CPU: 57707.9, 0.00838251/step Wall: 57707.9, 0.00838251/step, 5.21113 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47762000 1855.5728 10374.3294 6847.6854 88.8676 -67885.9927 -739.9414 0.0000 0.0000 21809.1506 -27650.3284 308.1961 -49459.4790 -27481.2045 308.6218 -118.7691 -99.4968 309954.7725 -1.1939 -0.6817 PRESSURE: 47762500 204.053 -259.148 24.1808 -259.148 216.19 -194.604 24.1808 -194.604 -189.037 GPRESSURE: 47762500 463.65 -238.916 23.9368 -179.475 107.559 -97.7911 191.923 -59.2288 -313.892 PRESSAVG: 47762500 49.0607 2.10611 17.8598 2.10611 -27.518 -19.8764 17.8598 -19.8764 2.4737 GPRESSAVG: 47762500 48.8714 2.38685 16.5473 1.75752 -28.9145 -19.6084 16.6193 -21.0732 3.66686 TIMING: 47762500 CPU: 57712.1, 0.00840152/step Wall: 57712.1, 0.00840152/step, 5.22178 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47762500 1840.5218 10467.8186 6873.7971 93.1585 -67993.8333 -530.8699 0.0000 0.0000 22028.0485 -27221.3587 311.2895 -49249.4072 -27050.8687 309.4314 77.0685 85.7722 310354.9198 8.0055 7.8746 PRESSURE: 47763000 493.624 -99.889 -261.414 -99.889 -13.3351 376.05 -261.414 376.05 -20.1421 GPRESSURE: 47763000 510.888 -77.322 -164.192 -166.741 15.603 413.589 -322.535 141.047 12.6346 PRESSAVG: 47763000 17.3891 35.1093 -77.7075 35.1093 -4.18938 -49.5241 -77.7075 -49.5241 7.39743 GPRESSAVG: 47763000 17.2196 35.2902 -78.2329 33.4014 -1.68186 -53.2449 -76.0357 -50.8277 5.8654 TIMING: 47763000 CPU: 57716.3, 0.00836966/step Wall: 57716.3, 0.00836966/step, 5.20081 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47763000 1913.6906 10356.4255 6836.4872 82.7946 -67696.4979 -681.1547 0.0000 0.0000 21994.1553 -27194.0994 310.8105 -49188.2547 -27027.3882 309.7150 153.3821 179.7086 310244.8534 6.8657 7.1344 PRESSURE: 47763500 588.221 -17.7053 330.269 -17.7053 -70.3203 538.852 330.269 538.852 440.583 GPRESSURE: 47763500 714.819 2.19473 272.807 -83.2876 1.24474 510.504 372.22 320.352 217.699 PRESSAVG: 47763500 48.4006 -44.0015 -26.7154 -44.0015 47.3597 -13.3581 -26.7154 -13.3581 10.7646 GPRESSAVG: 47763500 49.7725 -43.5986 -25.8097 -41.967 45.9754 -14.2419 -27.7313 -13.2396 10.7326 TIMING: 47763500 CPU: 57720.5, 0.00844267/step Wall: 57720.5, 0.00844267/step, 5.24501 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47763500 1914.6654 10259.0111 6900.9456 71.2312 -67677.1651 -693.0783 0.0000 0.0000 22178.7464 -27045.6436 313.4191 -49224.3900 -26859.2118 311.8278 319.4944 311.2540 310116.2503 35.5083 35.4935 LDB: ============= START OF LOAD BALANCING ============== 57722.8 LDB: ============== END OF LOAD BALANCING =============== 57722.8 LDB: =============== DONE WITH MIGRATION ================ 57722.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57723.1 LDB: Largest compute 952 load 0.038344 is 12.8% of average load 0.298630 LDB: Average compute 0.010257 is 3.4% of average load 0.298630 LDB: TIME 57723.1 LOAD: AVG 0.29863 MAX 0.331903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57723.1 LOAD: AVG 0.29863 MAX 0.331903 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57723.1 LOAD: AVG 0.29863 MAX 0.31465 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57723.1 LDB: =============== DONE WITH MIGRATION ================ 57723.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47764000 191.008 -197.37 168.549 -197.37 92.4369 -400.813 168.549 -400.813 211.132 GPRESSURE: 47764000 27.8075 -24.1842 175.977 -115.319 91.8025 -692.688 193.317 -205.849 410.274 PRESSAVG: 47764000 55.6056 -24.9921 -0.440028 -24.9921 -3.59748 -19.2894 -0.440028 -19.2894 20.9879 GPRESSAVG: 47764000 55.5721 -24.5953 -1.72427 -25.8248 -2.16822 -18.5334 -1.37573 -18.0956 19.6753 TIMING: 47764000 CPU: 57724.8, 0.0084575/step Wall: 57724.8, 0.0084575/step, 5.25305 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47764000 1869.1926 10295.6745 6854.0356 84.0695 -67841.0678 -583.6473 0.0000 0.0000 22031.2894 -27290.4536 311.3353 -49321.7429 -27115.2114 311.1871 164.8588 176.6278 309881.9383 24.3320 24.3597 PRESSURE: 47764500 -389.498 -138.852 44.3145 -138.852 164.024 -5.82437 44.3145 -5.82437 71.35 GPRESSURE: 47764500 -369.725 -208.381 6.76234 -70.4871 45.2791 35.9233 1.43298 -55.9673 158.075 PRESSAVG: 47764500 -44.4967 -26.7756 44.6854 -26.7756 62.7542 -37.5877 44.6854 -37.5877 20.4881 GPRESSAVG: 47764500 -44.5761 -27.4024 43.081 -25.0376 62.7505 -38.7575 44.4068 -36.7381 19.4079 TIMING: 47764500 CPU: 57729, 0.00844844/step Wall: 57729, 0.00844844/step, 5.24625 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47764500 1823.4390 10351.9385 6843.2785 80.6101 -67911.4659 -478.2596 0.0000 0.0000 22048.2649 -27242.1945 311.5752 -49290.4594 -27078.7736 310.7154 -51.3744 -55.4570 311487.3538 12.9152 12.5274 WRITING COORDINATES TO DCD FILE AT STEP 47765000 WRITING COORDINATES TO RESTART FILE AT STEP 47765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47765000 -264.767 159.264 4.00706 159.264 6.75216 636.903 4.00706 636.903 642.187 GPRESSURE: 47765000 -209.17 -29.6228 133.47 26.7538 -79.7833 484.718 124.914 469.888 697.674 PRESSAVG: 47765000 -23.6242 -0.637164 75.3501 -0.637164 -9.39878 -37.5267 75.3501 -37.5267 -13.6444 GPRESSAVG: 47765000 -23.6437 -1.74695 75.7927 -0.439089 -10.6623 -36.8809 73.6634 -38.5304 -12.9766 TIMING: 47765000 CPU: 57733.3, 0.0085465/step Wall: 57733.3, 0.0085465/step, 5.30595 hours remaining, 3852.328125 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: 47765000 1933.5840 10405.7690 6862.0874 78.4110 -67801.2507 -647.0162 0.0000 0.0000 22097.7113 -27070.7044 312.2739 -49168.4156 -26898.9696 311.5274 128.0574 136.2404 310457.7550 -15.5558 -15.7609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47765000 LDB: ============= START OF LOAD BALANCING ============== 57736.3 LDB: ============== END OF LOAD BALANCING =============== 57736.3 LDB: =============== DONE WITH MIGRATION ================ 57736.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57736.7 LDB: Largest compute 952 load 0.040196 is 13.5% of average load 0.297393 LDB: Average compute 0.010218 is 3.4% of average load 0.297393 LDB: TIME 57736.7 LOAD: AVG 0.297393 MAX 0.320887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57736.7 LOAD: AVG 0.297393 MAX 0.320887 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57736.7 LOAD: AVG 0.297393 MAX 0.313464 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57736.7 LDB: =============== DONE WITH MIGRATION ================ 57736.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47765500 -52.5182 189.157 -232.7 189.157 -136.231 14.372 -232.7 14.372 195.257 GPRESSURE: 47765500 67.245 11.3816 -281.269 257.247 -125.637 -90.9555 -106.761 77.8222 49.8721 PRESSAVG: 47765500 -37.4838 7.23028 -10.605 7.23028 44.284 1.7582 -10.605 1.7582 -1.72115 GPRESSAVG: 47765500 -36.2172 7.02821 -9.9221 7.08075 45.3144 0.236872 -10.2304 5.06574 -3.425 TIMING: 47765500 CPU: 57737.5, 0.00843706/step Wall: 57737.5, 0.00843706/step, 5.23684 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47765500 1851.2428 10325.0878 6856.5967 71.7357 -67677.0016 -692.6432 0.0000 0.0000 22111.1567 -27153.8251 312.4639 -49264.9818 -26974.8469 311.1697 2.1692 -2.8400 310380.9974 1.6930 1.8908 PRESSURE: 47766000 331.062 -86.2834 35.9339 -86.2834 361.743 211.061 35.9339 211.061 464.59 GPRESSURE: 47766000 246.235 -144.668 75.4355 -74.298 448.24 303.7 -2.7159 160.898 462.221 PRESSAVG: 47766000 0.717955 19.9705 9.3997 19.9705 7.05773 -15.7141 9.3997 -15.7141 -5.49055 GPRESSAVG: 47766000 1.82178 20.0828 9.12377 19.3221 6.6203 -14.052 9.55174 -18.8834 -5.82823 TIMING: 47766000 CPU: 57741.7, 0.00846661/step Wall: 57741.7, 0.00846661/step, 5.254 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47766000 1872.1795 10472.5020 6818.4538 74.1358 -67780.2831 -646.3367 0.0000 0.0000 22007.6810 -27181.6677 311.0017 -49189.3487 -27001.3484 311.3363 385.7982 385.5654 310170.4247 0.7617 0.8713 PRESSURE: 47766500 -213.376 -327.214 264.422 -327.214 -173.223 -587.846 264.422 -587.846 -467.339 GPRESSURE: 47766500 -112.589 -319.882 143.77 -146.33 -103.38 -381.833 377.566 -507.402 -567.514 PRESSAVG: 47766500 66.8118 -13.3587 34.0669 -13.3587 29.3483 -62.9752 34.0669 -62.9752 32.6634 GPRESSAVG: 47766500 67.8049 -15.0809 37.3251 -9.36102 30.5085 -65.5648 33.6097 -59.3933 32.5915 TIMING: 47766500 CPU: 57745.9, 0.00841082/step Wall: 57745.9, 0.00841082/step, 5.21821 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47766500 1873.9069 10476.2346 6836.7927 84.8079 -67749.2938 -745.0332 0.0000 0.0000 22056.5425 -27166.0425 311.6921 -49222.5850 -26986.3628 311.3459 -284.6461 -261.1610 309379.0408 42.9412 43.6350 LDB: ============= START OF LOAD BALANCING ============== 57749.8 LDB: ============== END OF LOAD BALANCING =============== 57749.8 LDB: =============== DONE WITH MIGRATION ================ 57749.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57750.2 LDB: Largest compute 754 load 0.040259 is 13.6% of average load 0.295827 LDB: Average compute 0.010212 is 3.5% of average load 0.295827 LDB: TIME 57750.2 LOAD: AVG 0.295827 MAX 0.330023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57750.2 LOAD: AVG 0.295827 MAX 0.330023 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57750.2 LOAD: AVG 0.295827 MAX 0.311257 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57750.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57750.2 PRESSURE: 47767000 350.884 129.933 471.504 129.933 484.914 -62.0629 471.504 -62.0629 -49.0273 GPRESSURE: 47767000 244.567 16.5224 445.39 150.458 557.815 -148.25 289.965 -111.194 -4.40636 PRESSAVG: 47767000 -59.1984 -34.7526 -2.27712 -34.7526 46.7711 8.74703 -2.27712 8.74703 -17.2482 GPRESSAVG: 47767000 -58.7366 -34.4724 -2.61425 -33.7971 45.4754 11.2682 -1.10512 9.25328 -17.5234 TIMING: 47767000 CPU: 57750.1, 0.00841854/step Wall: 57750.1, 0.00841854/step, 5.22183 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47767000 1879.1244 10405.3382 6902.3418 69.7908 -67730.2528 -492.9141 0.0000 0.0000 21931.3989 -27035.1728 309.9237 -48966.5718 -26865.7497 310.7855 262.2570 265.9918 311192.1313 -9.8918 -10.2615 PRESSURE: 47767500 -218.485 -315.069 274.839 -315.069 237.555 -452.359 274.839 -452.359 -191.745 GPRESSURE: 47767500 -183.231 -208.842 203.736 -220.356 232.402 -526.125 451.186 -422.885 -163.984 PRESSAVG: 47767500 -54.1129 -1.66686 8.00051 -1.66686 66.5388 27.7846 8.00051 27.7846 14.0535 GPRESSAVG: 47767500 -54.743 -1.70759 7.06779 -0.915152 64.8319 26.6008 7.78633 29.9116 12.8937 TIMING: 47767500 CPU: 57754.3, 0.00838865/step Wall: 57754.3, 0.00838865/step, 5.20213 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47767500 1853.5061 10298.8779 6888.0356 83.7895 -67693.8628 -575.2356 0.0000 0.0000 22062.2781 -27082.6112 311.7732 -49144.8893 -26907.7294 311.2689 -57.5584 -38.2708 311094.0714 8.8265 7.6609 PRESSURE: 47768000 259.578 -165.075 -398.214 -165.075 235.179 85.7546 -398.214 85.7546 -390.637 GPRESSURE: 47768000 247.953 -110.295 -459.171 -166.99 301.418 -0.678452 -329.324 97.2219 -474.867 PRESSAVG: 47768000 -13.2091 -12.0401 -27.6474 -12.0401 -17.8406 -7.02196 -27.6474 -7.02196 6.73178 GPRESSAVG: 47768000 -13.94 -12.1805 -25.5726 -11.8676 -15.1879 -4.49876 -26.2825 -6.49854 5.70033 TIMING: 47768000 CPU: 57758.5, 0.00834666/step Wall: 57758.5, 0.00834666/step, 5.17493 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47768000 1914.6515 10326.3410 6840.1230 89.8556 -67490.0942 -699.0862 0.0000 0.0000 21983.0411 -27035.1683 310.6535 -49018.2094 -26868.6979 311.1887 34.7067 24.8347 310573.0994 -8.1060 -7.8092 LDB: ============= START OF LOAD BALANCING ============== 57763.2 LDB: ============== END OF LOAD BALANCING =============== 57763.2 LDB: =============== DONE WITH MIGRATION ================ 57763.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57763.6 LDB: Largest compute 454 load 0.041774 is 14.0% of average load 0.298060 LDB: Average compute 0.010240 is 3.4% of average load 0.298060 LDB: TIME 57763.6 LOAD: AVG 0.29806 MAX 0.324066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57763.6 LOAD: AVG 0.29806 MAX 0.324066 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57763.6 LOAD: AVG 0.29806 MAX 0.314168 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57763.6 LDB: =============== DONE WITH MIGRATION ================ 57763.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47768500 129.396 199.394 -372.295 199.394 -51.0658 56.4556 -372.295 56.4556 111.347 GPRESSURE: 47768500 122.419 194.459 -470.54 256 112.659 206.106 -503.435 100.889 101.244 PRESSAVG: 47768500 31.1461 -15.649 -74.2425 -15.649 -40.0636 -37.8729 -74.2425 -37.8729 19.8513 GPRESSAVG: 47768500 32.0067 -15.9816 -76.3512 -15.6552 -38.745 -38.6881 -75.4096 -37.8153 21.3183 TIMING: 47768500 CPU: 57762.7, 0.00836252/step Wall: 57762.7, 0.00836252/step, 5.1836 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47768500 1845.0111 10394.6349 6840.2990 92.5622 -67650.4935 -634.8739 0.0000 0.0000 22045.3845 -27067.4758 311.5345 -49112.8603 -26898.6527 311.0341 63.2260 112.1072 310297.8565 3.6446 4.8600 PRESSURE: 47769000 -298.716 -2.19521 44.6681 -2.19521 -358.497 -200.994 44.6681 -200.994 169.477 GPRESSURE: 47769000 -351.485 69.7628 -57.0138 24.0369 -213.664 -219.919 35.3281 -130.393 63.152 PRESSAVG: 47769000 22.3879 2.95204 24.3345 2.95204 -56.5015 29.756 24.3345 29.756 -0.401019 GPRESSAVG: 47769000 23.6369 3.61207 27.9963 3.25449 -57.5571 30.3444 25.1937 27.1052 -1.65291 TIMING: 47769000 CPU: 57766.9, 0.00836237/step Wall: 57766.9, 0.00836237/step, 5.18235 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47769000 1838.4511 10354.6508 6819.3216 85.3855 -67655.2626 -623.5825 0.0000 0.0000 22067.5711 -27113.4650 311.8480 -49181.0360 -26942.8857 311.5311 -162.5787 -167.3325 310432.2737 -11.5049 -11.8577 PRESSURE: 47769500 -242.392 26.289 48.8585 26.289 -19.1564 67.1015 48.8585 67.1015 -7.92149 GPRESSURE: 47769500 -122.087 68.8881 -51.4677 62.9295 -77.6202 43.1261 10.7208 6.74684 -20.4489 PRESSAVG: 47769500 28.1244 -27.5383 -16.605 -27.5383 -41.0205 21.6098 -16.605 21.6098 -34.0423 GPRESSAVG: 47769500 27.092 -28.3489 -16.5088 -26.5237 -41.2019 22.0708 -15.9576 18.1918 -32.9423 TIMING: 47769500 CPU: 57771.1, 0.00837768/step Wall: 57771.1, 0.00837768/step, 5.19067 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47769500 1913.0958 10278.3199 6833.1607 99.0789 -67577.7670 -661.6525 0.0000 0.0000 21852.3562 -27263.4080 308.8067 -49115.7642 -27087.7976 311.6917 -89.8234 -73.3855 311274.0031 -15.6461 -15.6841 LDB: ============= START OF LOAD BALANCING ============== 57776.6 LDB: ============== END OF LOAD BALANCING =============== 57776.6 LDB: =============== DONE WITH MIGRATION ================ 57776.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57777 LDB: Largest compute 2942 load 0.041951 is 14.2% of average load 0.295826 LDB: Average compute 0.010191 is 3.4% of average load 0.295826 LDB: TIME 57777 LOAD: AVG 0.295826 MAX 0.317473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57777 LOAD: AVG 0.295826 MAX 0.317473 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57777 LOAD: AVG 0.295826 MAX 0.311914 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57777 LDB: =============== DONE WITH MIGRATION ================ 57777 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47770000 WRITING COORDINATES TO RESTART FILE AT STEP 47770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47770000 329.805 -187.118 53.6301 -187.118 109.848 191.275 53.6301 191.275 7.05765 GPRESSURE: 47770000 419.986 168.764 237.577 -158.539 23.476 343.896 -19.7659 182.486 31.7235 PRESSAVG: 47770000 77.5873 -19.2038 -31.8784 -19.2038 -77.5836 47.5732 -31.8784 47.5732 -7.7448 GPRESSAVG: 47770000 77.1194 -20.2035 -29.8709 -21.2636 -76.2738 45.5276 -31.5325 50.3922 -6.57429 TIMING: 47770000 CPU: 57775.3, 0.00852396/step Wall: 57775.3, 0.00852396/step, 5.28012 hours remaining, 3852.328125 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: 47770000 1816.0231 10341.5765 6878.5122 82.1750 -67648.9363 -705.2436 0.0000 0.0000 21844.7496 -27391.1435 308.6992 -49235.8932 -27225.3241 309.8842 148.9036 158.3953 310831.0382 -2.5804 -1.9096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47770000 PRESSURE: 47770500 178.177 -286.697 330.876 -286.697 -0.589498 -238.872 330.876 -238.872 579.354 GPRESSURE: 47770500 47.1074 93.0177 355.369 -403.104 49.6646 -110.844 444.356 -71.9533 681.707 PRESSAVG: 47770500 82.9787 -26.1777 -61.269 -26.1777 -94.8323 49.496 -61.269 49.496 26.9214 GPRESSAVG: 47770500 82.9408 -23.3738 -61.7622 -25.9811 -96.1008 47.0665 -62.9936 47.9092 25.379 TIMING: 47770500 CPU: 57779.5, 0.00833272/step Wall: 57779.5, 0.00833272/step, 5.1605 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47770500 1834.5057 10388.7004 6875.3712 89.3033 -67762.1789 -621.7647 0.0000 0.0000 22078.7485 -27117.3145 312.0059 -49196.0630 -26946.2070 309.9252 252.3139 259.4932 311577.6915 5.0226 4.0730 PRESSURE: 47771000 216.594 -280.768 -174.82 -280.768 -598.971 -54.6727 -174.82 -54.6727 -310.11 GPRESSURE: 47771000 -27.2322 -285.417 -109.008 -226.291 -303.522 -52.8996 -228.953 152.703 -329.349 PRESSAVG: 47771000 107.192 21.2364 -6.89672 21.2364 -93.6573 -36.8528 -6.89672 -36.8528 -13.6825 GPRESSAVG: 47771000 108.707 19.8549 -7.26742 20.7144 -94.5427 -36.2254 -7.41014 -34.7192 -14.5246 TIMING: 47771000 CPU: 57783.7, 0.00842324/step Wall: 57783.7, 0.00842324/step, 5.21539 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47771000 1901.8698 10437.5687 6843.8345 74.9343 -67739.8014 -597.2569 0.0000 0.0000 21879.9592 -27198.8919 309.1968 -49078.8511 -27033.3056 310.8227 -230.8289 -220.0344 310119.0181 -0.0492 -0.1200 PRESSURE: 47771500 -545.425 -2.17274 79.0158 -2.17274 -133.952 -92.3412 79.0158 -92.3412 -304.021 GPRESSURE: 47771500 -369.937 -14.0984 -169.404 -36.5237 -151.68 -315.447 127.713 -229.439 -425.614 PRESSAVG: 47771500 37.0462 -5.37371 10.0672 -5.37371 -54.2093 -15.2375 10.0672 -15.2375 14.9118 GPRESSAVG: 47771500 35.8937 -5.84296 9.3492 -6.42929 -54.8187 -17.6918 8.64525 -13.4393 16.6137 TIMING: 47771500 CPU: 57787.9, 0.00848817/step Wall: 57787.9, 0.00848817/step, 5.25441 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47771500 1886.7508 10219.4750 6846.0141 80.9568 -68011.5929 -488.6834 0.0000 0.0000 21792.6647 -27674.4149 307.9631 -49467.0797 -27497.9176 309.2358 -327.7992 -315.7435 310094.2958 -0.7504 -0.7705 LDB: ============= START OF LOAD BALANCING ============== 57790.2 LDB: ============== END OF LOAD BALANCING =============== 57790.2 LDB: =============== DONE WITH MIGRATION ================ 57790.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57790.5 LDB: Largest compute 754 load 0.039153 is 13.2% of average load 0.297184 LDB: Average compute 0.010241 is 3.4% of average load 0.297184 LDB: TIME 57790.5 LOAD: AVG 0.297184 MAX 0.326077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57790.5 LOAD: AVG 0.297184 MAX 0.326077 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57790.5 LOAD: AVG 0.297184 MAX 0.313472 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57790.5 LDB: =============== DONE WITH MIGRATION ================ 57790.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47772000 -82.3816 -52.8431 175.652 -52.8431 58.9967 -8.36105 175.652 -8.36105 87.5337 GPRESSURE: 47772000 107.815 -35.6522 165.462 -60.9197 -35.5308 -49.1412 332.199 -172.836 19.0153 PRESSAVG: 47772000 46.0317 -28.3797 19.4823 -28.3797 -33.9753 -20.4605 19.4823 -20.4605 0.590001 GPRESSAVG: 47772000 44.7033 -28.3805 19.8562 -27.2334 -34.2864 -20.464 20.8148 -19.9149 0.613298 TIMING: 47772000 CPU: 57792.1, 0.00840872/step Wall: 57792.1, 0.00840872/step, 5.20406 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47772000 1811.4500 10355.3383 6831.2858 88.7508 -67908.0348 -665.6389 0.0000 0.0000 21979.1429 -27507.7058 310.5984 -49486.8488 -27329.3827 309.9207 21.3829 30.4331 310394.6874 4.2155 3.6767 PRESSURE: 47772500 309.52 -51.0839 -83.1139 -51.0839 -602.335 -131.51 -83.1139 -131.51 87.7641 GPRESSURE: 47772500 250.698 160.248 -214.452 -191.978 -559.182 -34.4813 9.83372 -115.219 148.189 PRESSAVG: 47772500 117.581 -1.39007 7.66365 -1.39007 -92.1118 0.970066 7.66365 0.970066 45.1408 GPRESSAVG: 47772500 116.729 -1.16378 7.55368 -3.07952 -90.087 -0.551326 6.54545 0.496568 43.827 TIMING: 47772500 CPU: 57796.3, 0.00833373/step Wall: 57796.3, 0.00833372/step, 5.15649 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47772500 1878.2910 10224.3519 6842.5040 71.5674 -67731.1561 -688.2436 0.0000 0.0000 21819.2889 -27583.3967 308.3394 -49402.6856 -27407.2044 309.7670 -68.3501 -53.4319 310989.7755 23.5366 23.4896 PRESSURE: 47773000 -655.544 664.884 255.255 664.884 -95.5808 29.8415 255.255 29.8415 58.8772 GPRESSURE: 47773000 -503.168 487.923 353.203 381.893 -231.97 -17.6961 62.2382 140.756 91.5809 PRESSAVG: 47773000 -2.00596 -52.1833 24.5728 -52.1833 -14.7951 -25.9981 24.5728 -25.9981 10.564 GPRESSAVG: 47773000 -4.14729 -53.2245 24.9776 -51.1282 -15.0247 -24.1029 25.4031 -26.2345 8.97618 TIMING: 47773000 CPU: 57800.5, 0.0083327/step Wall: 57800.5, 0.0083327/step, 5.1547 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47773000 1904.8147 10225.3241 6862.6488 85.8010 -67818.3853 -552.9630 0.0000 0.0000 21857.4144 -27435.3453 308.8782 -49292.7597 -27262.4117 308.6102 -230.7493 -214.5191 312225.1413 -2.0790 -3.3986 LDB: ============= START OF LOAD BALANCING ============== 57803.5 LDB: ============== END OF LOAD BALANCING =============== 57803.5 LDB: =============== DONE WITH MIGRATION ================ 57803.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57803.9 LDB: Largest compute 2959 load 0.040411 is 13.6% of average load 0.297061 LDB: Average compute 0.010200 is 3.4% of average load 0.297061 LDB: TIME 57803.9 LOAD: AVG 0.297061 MAX 0.317496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57803.9 LOAD: AVG 0.297061 MAX 0.317496 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57803.9 LOAD: AVG 0.297061 MAX 0.313128 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57803.9 LDB: =============== DONE WITH MIGRATION ================ 57803.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47773500 -208.166 163.597 258.669 163.597 -518.768 177.798 258.669 177.798 51.6019 GPRESSURE: 47773500 18.7147 44.7814 227.601 8.06271 -526.54 94.4772 136.52 256.214 -20.3169 PRESSAVG: 47773500 43.0724 -28.9163 68.4012 -28.9163 -37.677 8.91509 68.4012 8.91509 -22.1163 GPRESSAVG: 47773500 41.4846 -27.9988 70.3465 -27.3102 -38.2693 8.38329 66.0742 11.1645 -22.5307 TIMING: 47773500 CPU: 57804.7, 0.00839518/step Wall: 57804.7, 0.00839518/step, 5.19219 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47773500 1889.8211 10455.4736 6818.5847 81.3761 -67334.4921 -824.6379 0.0000 0.0000 22091.5893 -26822.2851 312.1874 -48913.8744 -26652.6577 311.5033 -225.1105 -176.0474 311125.1461 -5.5736 -6.4385 PRESSURE: 47774000 -128.185 -233.51 -171.923 -233.51 378.948 13.478 -171.923 13.478 540.534 GPRESSURE: 47774000 -55.4819 -283.638 -162.861 -182.013 417.104 -146.649 -183.032 9.14158 490.953 PRESSAVG: 47774000 16.2932 -22.5817 -54.8173 -22.5817 26.5838 20.0922 -54.8173 20.0922 9.05559 GPRESSAVG: 47774000 17.0509 -24.3229 -57.7173 -24.0441 28.2638 22.6974 -52.8054 17.5042 7.65797 TIMING: 47774000 CPU: 57808.9, 0.00840034/step Wall: 57808.9, 0.00840034/step, 5.19421 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47774000 1902.2755 10381.0443 6830.4866 86.3520 -67852.9375 -501.2513 0.0000 0.0000 21984.2374 -27169.7930 310.6704 -49154.0304 -26999.5757 311.6381 263.7656 284.1919 310575.2626 17.3109 17.6576 PRESSURE: 47774500 273.827 -85.4037 -58.1527 -85.4037 -172.46 224.162 -58.1527 224.162 510.029 GPRESSURE: 47774500 188.73 -81.7015 -79.3841 -21.2368 -122.714 239.136 -188.865 106.947 663.937 PRESSAVG: 47774500 -10.1983 7.46532 23.5613 7.46532 -23.0247 8.53887 23.5613 8.53887 -26.8743 GPRESSAVG: 47774500 -10.6487 7.10637 22.6835 8.01203 -23.3753 7.64675 21.8376 7.60993 -25.6311 TIMING: 47774500 CPU: 57813.1, 0.00837914/step Wall: 57813.1, 0.00837913/step, 5.17993 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47774500 1859.8623 10366.0285 6825.5493 79.6987 -67715.6520 -457.3186 0.0000 0.0000 21921.2415 -27120.5903 309.7801 -49041.8318 -26951.7373 310.9327 203.7988 243.3176 311186.7505 -20.0325 -19.8850 LDB: ============= START OF LOAD BALANCING ============== 57817 LDB: ============== END OF LOAD BALANCING =============== 57817 LDB: =============== DONE WITH MIGRATION ================ 57817 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57817.3 LDB: Largest compute 754 load 0.039061 is 13.2% of average load 0.296786 LDB: Average compute 0.010204 is 3.4% of average load 0.296786 LDB: TIME 57817.3 LOAD: AVG 0.296786 MAX 0.324572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57817.3 LOAD: AVG 0.296786 MAX 0.324572 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57817.3 LOAD: AVG 0.296786 MAX 0.312837 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57817.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57817.3 WRITING COORDINATES TO DCD FILE AT STEP 47775000 WRITING COORDINATES TO RESTART FILE AT STEP 47775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47775000 -267.294 -188.858 -79.6469 -188.858 -406.507 64.9487 -79.6469 64.9487 -139.253 GPRESSURE: 47775000 -286.151 -281.739 17.2164 -64.7635 -350.552 33.364 11.0506 57.0873 -216.498 PRESSAVG: 47775000 -27.1922 36.6293 39.3556 36.6293 -22.2102 44.0128 39.3556 44.0128 -3.1433 GPRESSAVG: 47775000 -26.5769 35.7097 39.8527 37.0231 -21.9963 45.3219 39.9128 45.7254 -1.62841 TIMING: 47775000 CPU: 57817.3, 0.00840412/step Wall: 57817.3, 0.00840412/step, 5.19421 hours remaining, 3852.328125 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: 47775000 1847.3420 10330.7649 6826.1627 92.3304 -67749.0865 -736.8175 0.0000 0.0000 21943.4969 -27445.8071 310.0946 -49389.3041 -27268.4781 310.4521 -271.0178 -284.4005 311704.8585 -17.5152 -16.7339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47775000 PRESSURE: 47775500 480.061 229.861 285.54 229.861 235.737 -148.767 285.54 -148.767 203.497 GPRESSURE: 47775500 557.178 230.938 380.592 202.89 278.667 -182.149 179.055 27.6506 157.285 PRESSAVG: 47775500 4.51996 68.3387 -4.45722 68.3387 -49.1164 -14.7889 -4.45722 -14.7889 -16.3137 GPRESSAVG: 47775500 5.63675 70.4608 -5.0174 68.328 -49.394 -14.8825 -2.4144 -15.0838 -17.6634 TIMING: 47775500 CPU: 57821.4, 0.00834999/step Wall: 57821.4, 0.00835/step, 5.1596 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47775500 1842.5321 10416.8854 6864.1248 88.2309 -68192.3782 -518.8219 0.0000 0.0000 22018.3959 -27481.0310 311.1531 -49499.4269 -27314.5967 308.4841 306.4315 331.0434 310461.0967 -20.3034 -20.4736 PRESSURE: 47776000 290.561 -139.93 120.673 -139.93 108.538 -31.9046 120.673 -31.9046 22.1579 GPRESSURE: 47776000 401.03 -60.986 -15.409 -197.148 93.0871 -131.729 90.855 -131.852 -8.19031 PRESSAVG: 47776000 -29.8808 9.12206 76.9828 9.12206 37.7848 -36.6075 76.9828 -36.6075 -57.0305 GPRESSAVG: 47776000 -31.4576 8.91675 76.8313 8.40068 36.7555 -37.3913 75.5927 -36.8335 -56.9981 TIMING: 47776000 CPU: 57825.6, 0.00835461/step Wall: 57825.6, 0.00835461/step, 5.16129 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47776000 1884.8644 10329.7664 6844.8316 78.4828 -67728.8736 -703.4896 0.0000 0.0000 22103.4267 -27190.9912 312.3547 -49294.4179 -27011.6348 309.9797 140.4191 161.9756 310409.3072 -16.3755 -17.2334 LDB: ============= START OF LOAD BALANCING ============== 57830.4 LDB: ============== END OF LOAD BALANCING =============== 57830.4 LDB: =============== DONE WITH MIGRATION ================ 57830.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57830.7 LDB: Largest compute 2942 load 0.039343 is 13.2% of average load 0.297765 LDB: Average compute 0.010248 is 3.4% of average load 0.297765 LDB: TIME 57830.7 LOAD: AVG 0.297765 MAX 0.319648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57830.7 LOAD: AVG 0.297765 MAX 0.319648 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57830.7 LOAD: AVG 0.297765 MAX 0.313739 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57830.7 LDB: =============== DONE WITH MIGRATION ================ 57830.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47776500 526.175 -49.3183 -119.304 -49.3183 -127.34 -410.12 -119.304 -410.12 216.491 GPRESSURE: 47776500 556.587 -15.2656 -146.36 154.854 -64.8261 -352.102 -303.403 -405.475 147.083 PRESSAVG: 47776500 59.9329 6.44274 37.5271 6.44274 -70.25 8.53021 37.5271 8.53021 12.8149 GPRESSAVG: 47776500 59.8654 5.75539 37.3634 7.81272 -68.4638 7.04824 42.3197 9.79462 12.5537 TIMING: 47776500 CPU: 57829.8, 0.00838231/step Wall: 57829.8, 0.00838231/step, 5.17724 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47776500 1831.9653 10433.4920 6885.3179 85.2541 -68201.4165 -373.8026 0.0000 0.0000 21806.1846 -27533.0051 308.1542 -49339.1897 -27360.4594 309.9154 205.1086 212.9477 310591.3110 0.8326 1.3184 PRESSURE: 47777000 -127.129 149.68 62.9151 149.68 -100.525 -124.61 62.9151 -124.61 281.837 GPRESSURE: 47777000 -178.59 55.3527 131.788 -3.403 -31.7161 -153.69 188.926 -370.691 264.343 PRESSAVG: 47777000 -36.3015 18.2669 -1.13782 18.2669 20.4763 -11.5631 -1.13782 -11.5631 21.8933 GPRESSAVG: 47777000 -36.1403 17.1035 -1.34022 18.3535 21.5831 -10.4148 0.449989 -11.7345 21.6429 TIMING: 47777000 CPU: 57834, 0.00838673/step Wall: 57834, 0.00838673/step, 5.1788 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47777000 1922.5946 10278.1201 6819.0348 75.6986 -67836.1819 -599.7232 0.0000 0.0000 21854.3749 -27486.0820 308.8352 -49340.4569 -27311.8645 309.1189 18.0609 18.0122 309822.4100 2.0227 2.3619 PRESSURE: 47777500 678.738 56.7926 -159.496 56.7926 204.215 -302.003 -159.496 -302.003 264.689 GPRESSURE: 47777500 528.49 -149.839 -140.669 34.2874 387.154 -282.25 -98.3748 -394.856 325.271 PRESSAVG: 47777500 75.5443 15.6202 31.8122 15.6202 14.5015 28.6497 31.8122 28.6497 0.869221 GPRESSAVG: 47777500 77.2504 17.7778 29.6596 14.423 15.9457 28.516 32.2181 24.8885 -0.0279848 TIMING: 47777500 CPU: 57838.2, 0.0084074/step Wall: 57838.2, 0.0084074/step, 5.1904 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47777500 1871.8556 10361.7003 6879.7029 94.7117 -68213.7500 -327.6775 0.0000 0.0000 21972.9029 -27360.5540 310.5102 -49333.4569 -27195.0449 310.0814 382.5474 413.6385 309558.2841 30.3050 31.0560 LDB: ============= START OF LOAD BALANCING ============== 57843.8 LDB: ============== END OF LOAD BALANCING =============== 57843.8 LDB: =============== DONE WITH MIGRATION ================ 57843.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57844.1 LDB: Largest compute 127 load 0.039204 is 13.2% of average load 0.297785 LDB: Average compute 0.010209 is 3.4% of average load 0.297785 LDB: TIME 57844.1 LOAD: AVG 0.297785 MAX 0.319868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57844.1 LOAD: AVG 0.297785 MAX 0.319868 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57844.1 LOAD: AVG 0.297785 MAX 0.313599 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57844.1 LDB: =============== DONE WITH MIGRATION ================ 57844.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47778000 -361.433 140.674 324.066 140.674 -119.36 13.0734 324.066 13.0734 -773.015 GPRESSURE: 47778000 -351.461 107.516 332.262 226.426 -141.469 -66.8834 369.052 157.246 -702.293 PRESSAVG: 47778000 50.4304 7.58134 38.664 7.58134 -9.55553 19.7244 38.664 19.7244 -14.9868 GPRESSAVG: 47778000 49.3834 5.36011 39.3815 9.32555 -10.0218 21.2708 40.5218 21.1905 -15.7155 TIMING: 47778000 CPU: 57842.4, 0.00840985/step Wall: 57842.4, 0.00840985/step, 5.19075 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47778000 1884.7536 10405.5683 6842.9016 81.4496 -67589.8147 -718.5990 0.0000 0.0000 21863.4465 -27230.2941 308.9634 -49093.7406 -27068.3018 309.8637 -417.9362 -398.4080 311343.0343 8.6293 7.8820 PRESSURE: 47778500 -288.244 -240.045 285.279 -240.045 -94.5618 -37.598 285.279 -37.598 160.088 GPRESSURE: 47778500 -210.246 -279.261 275.001 -60.7849 -46.0006 9.94417 168.261 -139.58 135.031 PRESSAVG: 47778500 84.2474 33.2482 33.6419 33.2482 -8.77622 -64.3438 33.6419 -64.3438 -27.2583 GPRESSAVG: 47778500 84.8062 32.8028 30.5269 33.4868 -9.21779 -66.9511 34.0205 -60.9809 -27.8548 TIMING: 47778500 CPU: 57846.6, 0.00839934/step Wall: 57846.6, 0.00839934/step, 5.18309 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47778500 1856.1907 10391.5328 6841.9525 78.5026 -67789.3368 -615.2325 0.0000 0.0000 22018.9275 -27217.4633 311.1606 -49236.3908 -27049.6709 310.5861 -74.2391 -40.4051 310329.7423 16.0709 15.9112 PRESSURE: 47779000 -386.459 -213.841 -111.331 -213.841 -147.686 -161.453 -111.331 -161.453 -84.162 GPRESSURE: 47779000 -399.372 -254.966 -16.0294 -297.57 -92.8286 -111.244 -113.308 -88.655 -97.7068 PRESSAVG: 47779000 4.69446 17.0034 -20.4973 17.0034 -11.6347 -32.4151 -20.4973 -32.4151 -6.76279 GPRESSAVG: 47779000 4.19626 19.9672 -19.2935 15.6903 -11.5563 -32.0452 -19.0361 -34.2389 -6.47856 TIMING: 47779000 CPU: 57850.8, 0.00835685/step Wall: 57850.8, 0.00835685/step, 5.15571 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47779000 1868.6233 10252.3110 6856.1908 79.3582 -67671.3889 -722.2382 0.0000 0.0000 22076.3112 -27260.8325 311.9715 -49337.1438 -27087.2977 309.8816 -206.1024 -196.6359 311314.9633 -4.5677 -4.6129 PRESSURE: 47779500 -90.7925 310.109 88.439 310.109 96.9683 -159.721 88.439 -159.721 -687.59 GPRESSURE: 47779500 -133.541 312.419 94.274 151.672 77.7451 -188.986 342.375 92.0271 -576.846 PRESSAVG: 47779500 39.6125 3.06202 26.1621 3.06202 -79.8198 9.93307 26.1621 9.93307 -5.41769 GPRESSAVG: 47779500 38.4356 4.36165 25.4152 4.1086 -77.5278 11.4685 26.2902 8.89278 -6.52727 TIMING: 47779500 CPU: 57855, 0.00841537/step Wall: 57855, 0.00841537/step, 5.19065 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47779500 1850.1924 10398.2485 6811.5768 84.7603 -67877.0734 -566.8697 0.0000 0.0000 21755.1513 -27544.0138 307.4330 -49299.1651 -27370.8006 309.5438 -227.1379 -210.8807 311661.0769 -15.2083 -15.2065 LDB: ============= START OF LOAD BALANCING ============== 57857.2 LDB: ============== END OF LOAD BALANCING =============== 57857.2 LDB: =============== DONE WITH MIGRATION ================ 57857.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57857.6 LDB: Largest compute 1998 load 0.040502 is 13.6% of average load 0.297708 LDB: Average compute 0.010206 is 3.4% of average load 0.297708 LDB: TIME 57857.6 LOAD: AVG 0.297708 MAX 0.320638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57857.6 LOAD: AVG 0.297708 MAX 0.320638 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57857.6 LOAD: AVG 0.297708 MAX 0.313941 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57857.6 LDB: =============== DONE WITH MIGRATION ================ 57857.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47780000 WRITING COORDINATES TO RESTART FILE AT STEP 47780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47780000 352.545 -50.521 -190.951 -50.521 -154.541 183.845 -190.951 183.845 -628.192 GPRESSURE: 47780000 349.743 175.574 -256.181 -268.252 -207.647 159.565 -296.616 52.3534 -448.736 PRESSAVG: 47780000 19.2287 49.3479 12.6192 49.3479 0.539867 -7.40406 12.6192 -7.40406 -24.0694 GPRESSAVG: 47780000 20.4896 50.5555 13.6228 49.5015 0.382928 -6.65673 10.7546 -7.53872 -24.3248 TIMING: 47780000 CPU: 57859.2, 0.00846691/step Wall: 57859.2, 0.00846691/step, 5.22126 hours remaining, 3852.328125 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: 47780000 1888.4801 10337.5461 6891.6507 87.6684 -67673.0291 -650.5788 0.0000 0.0000 21861.9368 -27256.3260 308.9421 -49118.2628 -27078.2816 308.5013 -143.3958 -102.2132 311522.7865 -1.4336 -1.1508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47780000 PRESSURE: 47780500 -492.158 165.614 -150.434 165.614 -586.06 -6.04479 -150.434 -6.04479 -155.494 GPRESSURE: 47780500 -359.817 194.422 -145.861 126.321 -548.697 133.029 -76.8547 -353.488 -229.055 PRESSAVG: 47780500 -27.2362 -2.22241 -16.5991 -2.22241 22.3632 -87.7641 -16.5991 -87.7641 13.9592 GPRESSAVG: 47780500 -27.9703 -3.41984 -15.6783 -0.700902 21.955 -86.9104 -14.6875 -86.2761 17.0098 TIMING: 47780500 CPU: 57863.4, 0.00838304/step Wall: 57863.4, 0.00838304/step, 5.16838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47780500 1881.1797 10429.9822 6866.0801 90.7794 -67712.3595 -826.5570 0.0000 0.0000 21988.9428 -27281.9522 310.7369 -49270.8951 -27111.0220 310.4522 -411.2374 -379.1897 311989.6376 3.0287 3.6648 PRESSURE: 47781000 -374.202 356.302 -158.338 356.302 770.939 296.046 -158.338 296.046 -120.38 GPRESSURE: 47781000 -444.021 440.812 -7.84174 294.962 658.425 244.759 -84.867 263.057 85.4738 PRESSAVG: 47781000 -6.44002 17.2928 -74.2121 17.2928 22.8312 -25.8237 -74.2121 -25.8237 1.03718 GPRESSAVG: 47781000 -4.91972 17.1311 -73.4204 17.8634 23.5782 -27.2979 -75.5535 -26.9407 0.203778 TIMING: 47781000 CPU: 57867.6, 0.00840423/step Wall: 57867.6, 0.00840423/step, 5.18028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47781000 1875.4245 10591.5214 6824.4459 79.9952 -67981.6589 -382.9798 0.0000 0.0000 21873.4381 -27119.8137 309.1046 -48993.2517 -26943.1505 310.1515 92.1188 99.9591 310943.3611 5.8094 6.2874 LDB: ============= START OF LOAD BALANCING ============== 57870.7 LDB: ============== END OF LOAD BALANCING =============== 57870.7 LDB: =============== DONE WITH MIGRATION ================ 57870.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57871 LDB: Largest compute 134 load 0.040214 is 13.6% of average load 0.296243 LDB: Average compute 0.010210 is 3.4% of average load 0.296243 LDB: TIME 57871.1 LOAD: AVG 0.296243 MAX 0.32025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57871.1 LOAD: AVG 0.296243 MAX 0.32025 PROXIES: TOTAL 1101 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57871.1 LOAD: AVG 0.296243 MAX 0.312418 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57871.1 LDB: =============== DONE WITH MIGRATION ================ 57871.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47781500 -20.5127 3.75443 34.6348 3.75443 -196.966 77.3079 34.6348 77.3079 451.565 GPRESSURE: 47781500 31.0364 118.107 -87.6317 22.7142 -160.465 161.675 213.338 75.7342 350.466 PRESSAVG: 47781500 12.4159 -15.3882 -45.6955 -15.3882 8.4711 -45.0856 -45.6955 -45.0856 19.0761 GPRESSAVG: 47781500 11.0854 -13.4017 -45.1416 -15.9587 8.05861 -43.6479 -46.144 -43.2049 17.7076 TIMING: 47781500 CPU: 57871.9, 0.00846383/step Wall: 57871.9, 0.00846383/step, 5.21584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47781500 1908.7529 10440.6090 6869.0932 83.7349 -67888.2615 -555.7481 0.0000 0.0000 21768.4609 -27373.3587 307.6211 -49141.8196 -27205.9158 310.2046 78.0289 73.6792 310857.9983 13.3210 12.2839 PRESSURE: 47782000 -246.406 269.583 126.959 269.583 -652.982 -80.3237 126.959 -80.3237 -79.0872 GPRESSURE: 47782000 -264.066 185.648 -4.95105 263.006 -666.033 -131.105 -69.9069 -28.6871 -15.8099 PRESSAVG: 47782000 1.05227 41.8987 -49.1751 41.8987 -0.836397 -60.9401 -49.1751 -60.9401 24.1809 GPRESSAVG: 47782000 3.0002 41.6873 -50.2874 41.3943 -1.71997 -58.6221 -46.9493 -59.8913 25.487 TIMING: 47782000 CPU: 57876.1, 0.00839521/step Wall: 57876.1, 0.00839521/step, 5.17238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47782000 1912.7746 10415.7569 6805.1102 91.4170 -67693.6191 -649.2359 0.0000 0.0000 21848.6965 -27269.0998 308.7550 -49117.7963 -27094.5350 309.3344 -326.1586 -315.3030 310946.3608 8.1322 8.9224 PRESSURE: 47782500 416.477 -3.34908 -232.49 -3.34908 -438.214 -63.3997 -232.49 -63.3997 -668.633 GPRESSURE: 47782500 303.064 -55.429 -141.418 -28.5444 -288.298 -19.4785 -253.878 -41.8718 -622.731 PRESSAVG: 47782500 20.6537 -27.1858 -18.6049 -27.1858 4.90382 6.6009 -18.6049 6.6009 -20.9082 GPRESSAVG: 47782500 20.3692 -28.2922 -18.4824 -25.3721 4.89323 6.82641 -17.4746 5.9353 -20.8476 TIMING: 47782500 CPU: 57880.2, 0.00838428/step Wall: 57880.2, 0.00838428/step, 5.16449 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47782500 1900.1387 10440.7200 6808.3417 78.5612 -67914.5638 -618.3312 0.0000 0.0000 21924.9382 -27380.1951 309.8324 -49305.1333 -27204.1814 310.7090 -230.1232 -202.6552 310996.7581 1.5498 1.4716 LDB: ============= START OF LOAD BALANCING ============== 57884.1 LDB: ============== END OF LOAD BALANCING =============== 57884.1 LDB: =============== DONE WITH MIGRATION ================ 57884.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57884.5 LDB: Largest compute 754 load 0.038784 is 13.0% of average load 0.297550 LDB: Average compute 0.010234 is 3.4% of average load 0.297550 LDB: TIME 57884.5 LOAD: AVG 0.29755 MAX 0.32063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57884.5 LOAD: AVG 0.29755 MAX 0.32063 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57884.5 LOAD: AVG 0.29755 MAX 0.313442 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57884.5 LDB: =============== DONE WITH MIGRATION ================ 57884.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47783000 -146.047 -419.077 -166.07 -419.077 -128.353 432.983 -166.07 432.983 -291.11 GPRESSURE: 47783000 -178.136 -362.309 -143.925 -547.887 37.8991 407.374 -136.325 188.174 -322.653 PRESSAVG: 47783000 -37.5523 -42.5855 23.2267 -42.5855 -7.57486 -74.0838 23.2267 -74.0838 -9.89971 GPRESSAVG: 47783000 -38.8425 -42.3664 24.3601 -44.725 -5.16004 -75.0812 23.652 -72.6779 -10.9415 TIMING: 47783000 CPU: 57884.5, 0.00842849/step Wall: 57884.5, 0.00842849/step, 5.19054 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47783000 1850.6225 10429.5423 6859.6809 75.0070 -67719.9645 -717.2906 0.0000 0.0000 21766.7956 -27455.6068 307.5976 -49222.4024 -27282.2983 310.1801 -188.5033 -154.2967 312520.4477 -18.3423 -18.3147 PRESSURE: 47783500 -507.884 -298.597 -64.2498 -298.597 153.066 -144.111 -64.2498 -144.111 240.486 GPRESSURE: 47783500 -279.474 -123.935 -4.55845 -217.411 139.644 -94.2 22.6048 -141.54 121.298 PRESSAVG: 47783500 -9.95205 -14.4824 -5.59983 -14.4824 25.117 -4.63368 -5.59983 -4.63368 -14.7021 GPRESSAVG: 47783500 -9.80698 -15.2674 -8.33158 -15.0647 25.0079 -5.54285 -7.46998 -4.32625 -15.4139 TIMING: 47783500 CPU: 57888.7, 0.00844739/step Wall: 57888.7, 0.00844739/step, 5.20101 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47783500 1831.4715 10418.6196 6834.2103 91.1659 -67883.2035 -622.0923 0.0000 0.0000 21955.9876 -27373.8409 310.2711 -49329.8286 -27202.6583 309.6380 -38.1109 -6.1775 311809.7405 0.1543 -0.0710 PRESSURE: 47784000 710.861 -24.1875 57.1354 -24.1875 160.843 -125.921 57.1354 -125.921 107.338 GPRESSURE: 47784000 746.408 54.3096 18.77 -22.7399 188.708 -12.9598 174.486 110.015 150.645 PRESSAVG: 47784000 -69.763 -15.1506 -5.14429 -15.1506 43.3169 -65.2801 -5.14429 -65.2801 17.4296 GPRESSAVG: 47784000 -70.6337 -14.6503 -6.51176 -14.778 44.328 -66.1299 -3.13402 -66.7294 16.7936 TIMING: 47784000 CPU: 57892.9, 0.00837664/step Wall: 57892.9, 0.00837664/step, 5.15629 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47784000 1915.2728 10459.5843 6834.5897 79.0848 -67858.3973 -514.0005 0.0000 0.0000 21829.7431 -27254.1231 308.4871 -49083.8662 -27091.1472 309.4485 326.3472 361.9206 310105.3490 -3.0055 -3.1707 LDB: ============= START OF LOAD BALANCING ============== 57897.6 LDB: ============== END OF LOAD BALANCING =============== 57897.6 LDB: =============== DONE WITH MIGRATION ================ 57897.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57898 LDB: Largest compute 754 load 0.038555 is 13.0% of average load 0.296599 LDB: Average compute 0.010216 is 3.4% of average load 0.296599 LDB: TIME 57898 LOAD: AVG 0.296599 MAX 0.313619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57898 LOAD: AVG 0.296599 MAX 0.313619 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57898 LOAD: AVG 0.296599 MAX 0.312197 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57898 LDB: =============== DONE WITH MIGRATION ================ 57898 Info: useSync: 1 useProxySync: 0 PRESSURE: 47784500 654.226 56.279 -128.018 56.279 -112.585 32.37 -128.018 32.37 1025.59 GPRESSURE: 47784500 640.316 -49.7717 19.8591 164.396 49.3467 293.178 -44.1319 43.9236 929.877 PRESSAVG: 47784500 -15.078 30.4713 21.71 30.4713 50.5653 20.6116 21.71 20.6116 -29.5445 GPRESSAVG: 47784500 -14.5687 31.3086 23.3374 29.0951 52.3475 19.2615 21.5786 18.7497 -29.6138 TIMING: 47784500 CPU: 57897.1, 0.00840652/step Wall: 57897.1, 0.00840652/step, 5.17351 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47784500 1884.0533 10200.1368 6825.1102 88.3503 -67655.9225 -616.2314 0.0000 0.0000 22056.6904 -27217.8129 311.6942 -49274.5032 -27051.6800 310.3905 522.4089 539.8467 309913.1484 1.9809 2.7217 WRITING COORDINATES TO DCD FILE AT STEP 47785000 WRITING COORDINATES TO RESTART FILE AT STEP 47785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47785000 66.1622 -73.0881 203.263 -73.0881 -272.986 -104.955 203.263 -104.955 347.242 GPRESSURE: 47785000 34.3094 -85.8663 278.015 -181.746 -7.908 -27.4567 112.867 -53.2412 221.887 PRESSAVG: 47785000 1.80725 -32.112 102.421 -32.112 -18.315 -68.0781 102.421 -68.0781 -5.88806 GPRESSAVG: 47785000 -0.191118 -34.3971 102.902 -31.6085 -18.3141 -66.4062 104.374 -68.6948 -5.80964 TIMING: 47785000 CPU: 57901.3, 0.00845466/step Wall: 57901.3, 0.00845466/step, 5.20197 hours remaining, 3852.328125 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: 47785000 1900.8871 10312.4823 6853.3051 76.8615 -67570.1728 -756.2574 0.0000 0.0000 21916.9837 -27265.9105 309.7200 -49182.8942 -27083.9098 310.1789 46.8059 82.7629 310936.6593 -7.4653 -8.1050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47785000 PRESSURE: 47785500 300.41 -139.121 -76.5779 -139.121 295.046 -73.0588 -76.5779 -73.0588 135.975 GPRESSURE: 47785500 319.256 -70.4072 -54.4808 -325.66 255.025 -78.2855 -258.151 97.4383 177.922 PRESSAVG: 47785500 14.1381 -4.90142 -5.04073 -4.90142 -7.40658 -42.1755 -5.04073 -42.1755 11.9462 GPRESSAVG: 47785500 14.0128 -5.04344 -5.67449 -6.15305 -8.18492 -43.8731 -7.07669 -40.1037 12.9883 TIMING: 47785500 CPU: 57905.5, 0.00845848/step Wall: 57905.5, 0.00845848/step, 5.20314 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47785500 1840.8417 10259.9770 6857.9338 88.7095 -67759.2576 -587.7987 0.0000 0.0000 22201.8307 -27097.7637 313.7453 -49299.5944 -26924.7543 310.4170 243.8103 250.7344 311668.0047 6.2259 6.2721 LDB: ============= START OF LOAD BALANCING ============== 57911.1 LDB: ============== END OF LOAD BALANCING =============== 57911.1 LDB: =============== DONE WITH MIGRATION ================ 57911.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57911.5 LDB: Largest compute 127 load 0.038830 is 13.1% of average load 0.297398 LDB: Average compute 0.010219 is 3.4% of average load 0.297398 LDB: TIME 57911.5 LOAD: AVG 0.297398 MAX 0.317834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57911.5 LOAD: AVG 0.297398 MAX 0.317834 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57911.5 LOAD: AVG 0.297398 MAX 0.313488 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57911.5 LDB: =============== DONE WITH MIGRATION ================ 57911.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47786000 -16.8205 -4.84324 -117.731 -4.84324 319.248 14.8466 -117.731 14.8466 184.483 GPRESSURE: 47786000 203.074 116.203 -322.433 -189.663 254.423 -7.57643 -69.1172 -142.802 131.839 PRESSAVG: 47786000 -44.1195 -42.7564 28.3825 -42.7564 -15.7419 -50.0218 28.3825 -50.0218 -13.7826 GPRESSAVG: 47786000 -44.3575 -41.3945 28.1803 -44.9486 -14.3442 -49.2201 30.2365 -50.1217 -14.1274 TIMING: 47786000 CPU: 57909.8, 0.00846534/step Wall: 57909.8, 0.00846534/step, 5.20618 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47786000 1822.0612 10381.8489 6860.0627 80.2142 -67799.1292 -521.0695 0.0000 0.0000 21996.2688 -27179.7430 310.8404 -49176.0117 -27004.1074 310.4709 162.3036 196.4455 311498.0989 -24.5480 -24.2764 PRESSURE: 47786500 161.141 -1.4132 258.156 -1.4132 316.576 -80.084 258.156 -80.084 872.232 GPRESSURE: 47786500 246.185 94.9514 226.449 134.582 442.025 -97.2481 302.673 -244.614 650.782 PRESSAVG: 47786500 41.7318 11.1799 -34.2522 11.1799 -35.9897 -22.8009 -34.2522 -22.8009 -15.6991 GPRESSAVG: 47786500 40.9874 13.7336 -34.8431 11.8966 -37.2674 -23.2907 -32.031 -23.1277 -16.0935 TIMING: 47786500 CPU: 57914, 0.00840049/step Wall: 57914, 0.00840049/step, 5.16513 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47786500 1883.0155 10397.1922 6915.9800 81.2833 -67492.2948 -769.9592 0.0000 0.0000 21861.9783 -27122.8045 308.9427 -48984.7829 -26962.7045 310.2741 449.9828 446.3309 311710.3550 -3.3190 -4.1245 PRESSURE: 47787000 282.991 -192.411 -164.529 -192.411 -18.9771 343.183 -164.529 343.183 -303.685 GPRESSURE: 47787000 188.173 -288.4 -266.199 -219.121 -47.8507 325.79 -39.6361 418.778 -130.322 PRESSAVG: 47787000 12.85 71.6738 20.9672 71.6738 26.781 69.6199 20.9672 69.6199 -24.0306 GPRESSAVG: 47787000 12.3805 70.9331 21.0403 71.9134 26.5478 68.0797 21.3931 68.6592 -22.9952 TIMING: 47787000 CPU: 57918.2, 0.00843185/step Wall: 57918.2, 0.00843185/step, 5.18324 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47787000 1828.4119 10410.7597 6900.3304 85.7678 -68149.5784 -390.4119 0.0000 0.0000 21894.8419 -27419.8786 309.4071 -49314.7204 -27248.5757 309.1882 -13.2237 3.3332 310398.5736 5.2001 5.3110 PRESSURE: 47787500 -349.133 72.5637 -355.976 72.5637 191.025 119.757 -355.976 119.757 432.176 GPRESSURE: 47787500 -334.216 65.6114 -273.426 -11.6196 351.533 -30.6865 -157.08 -73.3503 276.186 PRESSAVG: 47787500 -49.6053 -3.46924 9.06795 -3.46924 121.365 19.0815 9.06795 19.0815 -1.10988 GPRESSAVG: 47787500 -51.5237 -3.12274 10.7778 -2.63945 120.919 20.1853 9.92537 19.0839 -2.27766 TIMING: 47787500 CPU: 57922.4, 0.00847968/step Wall: 57922.4, 0.00847968/step, 5.21147 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47787500 1883.0851 10387.0562 6873.9036 91.0975 -68044.8747 -423.6525 0.0000 0.0000 22084.5378 -27148.8470 312.0878 -49233.3848 -26983.5687 308.6694 91.3560 97.8342 310492.0127 23.5499 22.3725 LDB: ============= START OF LOAD BALANCING ============== 57924.7 LDB: ============== END OF LOAD BALANCING =============== 57924.7 LDB: =============== DONE WITH MIGRATION ================ 57924.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57925 LDB: Largest compute 134 load 0.041138 is 13.9% of average load 0.296799 LDB: Average compute 0.010220 is 3.4% of average load 0.296799 LDB: TIME 57925 LOAD: AVG 0.296799 MAX 0.315233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57925 LOAD: AVG 0.296799 MAX 0.315233 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57925 LOAD: AVG 0.296799 MAX 0.312708 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57925 LDB: =============== DONE WITH MIGRATION ================ 57925 Info: useSync: 1 useProxySync: 0 PRESSURE: 47788000 351.723 222.9 -355.717 222.9 446.606 138.777 -355.717 138.777 -55.9526 GPRESSURE: 47788000 334.066 167.138 -271.267 215.333 515.194 113.238 -287.618 175.751 -73.4873 PRESSAVG: 47788000 -63.1139 -23.4902 61.426 -23.4902 94.7974 21.2598 61.426 21.2598 -16.6979 GPRESSAVG: 47788000 -64.3981 -21.2632 59.9887 -21.4938 93.579 21.9681 62.7604 21.6808 -17.3318 TIMING: 47788000 CPU: 57926.6, 0.00840607/step Wall: 57926.6, 0.00840607/step, 5.16507 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47788000 1876.7048 10354.2248 6872.5076 74.5227 -67945.7052 -476.8518 0.0000 0.0000 22184.7512 -27059.8459 313.5039 -49244.5972 -26885.5400 310.5200 247.4588 258.5910 310598.6204 4.9952 3.9497 PRESSURE: 47788500 702.764 351.127 -141.79 351.127 79.9588 -217.901 -141.79 -217.901 168.466 GPRESSURE: 47788500 784.478 495.48 121.619 271.011 82.1889 -127.657 -256.281 -248.603 153.315 PRESSAVG: 47788500 -15.5028 -16.1218 -1.58236 -16.1218 -26.1791 -20.6018 -1.58236 -20.6018 -0.2438 GPRESSAVG: 47788500 -14.8097 -17.3444 1.79622 -16.7971 -24.6959 -17.3304 -1.52587 -23.1192 0.35735 TIMING: 47788500 CPU: 57930.8, 0.00835804/step Wall: 57930.8, 0.00835804/step, 5.13439 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47788500 1791.2037 10294.4859 6870.8985 81.4797 -67992.9007 -299.2172 0.0000 0.0000 21954.0982 -27299.9518 310.2444 -49254.0501 -27125.4565 310.3461 317.0629 339.9940 312823.7683 -13.9752 -13.0494 PRESSURE: 47789000 263.185 -17.8946 -70.9134 -17.8946 72.5138 147.431 -70.9134 147.431 -74.5711 GPRESSURE: 47789000 372.19 -58.654 -8.49438 -40.8095 -87.8852 179.964 -88.3849 73.5085 46.6328 PRESSAVG: 47789000 -11.9199 38.94 18.5738 38.94 10.4415 -41.5532 18.5738 -41.5532 25.7071 GPRESSAVG: 47789000 -11.0931 39.8585 17.6374 38.1331 9.1723 -45.2479 17.8865 -40.4586 26.1738 TIMING: 47789000 CPU: 57935, 0.00840748/step Wall: 57935, 0.00840748/step, 5.16359 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47789000 1874.5479 10510.7846 6824.5504 90.7655 -67852.6434 -356.1367 0.0000 0.0000 21926.9661 -26981.1655 309.8610 -48908.1316 -26807.0526 310.0184 87.0427 110.3125 312754.8387 8.0763 8.0843 LDB: ============= START OF LOAD BALANCING ============== 57938.1 LDB: ============== END OF LOAD BALANCING =============== 57938.1 LDB: =============== DONE WITH MIGRATION ================ 57938.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57938.4 LDB: Largest compute 3216 load 0.041405 is 13.9% of average load 0.297233 LDB: Average compute 0.010211 is 3.4% of average load 0.297233 LDB: TIME 57938.4 LOAD: AVG 0.297233 MAX 0.324202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57938.4 LOAD: AVG 0.297233 MAX 0.324202 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57938.4 LOAD: AVG 0.297233 MAX 0.313401 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57938.4 LDB: =============== DONE WITH MIGRATION ================ 57938.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47789500 -96.3704 220.28 -161.224 220.28 -178.241 4.90402 -161.224 4.90402 -509.003 GPRESSURE: 47789500 -155.384 81.0117 -185.152 -43.3236 27.817 -45.6258 -170.246 -162.57 -478.951 PRESSAVG: 47789500 -8.49083 1.76587 15.7572 1.76587 25.6617 -7.3065 15.7572 -7.3065 1.95161 GPRESSAVG: 47789500 -8.22186 2.2556 13.6769 2.11027 27.7723 -6.05119 18.1241 -7.60428 2.43217 TIMING: 47789500 CPU: 57939.2, 0.00847613/step Wall: 57939.2, 0.00847613/step, 5.20458 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47789500 1921.8319 10321.0854 6828.9357 93.2392 -67754.1454 -521.8308 0.0000 0.0000 21943.5594 -27167.3246 310.0955 -49110.8840 -26992.0559 310.4967 -261.2047 -202.1725 311779.8321 6.3741 7.3275 WRITING COORDINATES TO DCD FILE AT STEP 47790000 WRITING COORDINATES TO RESTART FILE AT STEP 47790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47790000 -273.197 -117.117 -647.831 -117.117 23.9502 -185.071 -647.831 -185.071 -212.402 GPRESSURE: 47790000 -186.629 -29.0972 -580.599 -61.3011 -27.9857 -192.667 -606.217 -213.48 -195.068 PRESSAVG: 47790000 -38.2035 74.5741 16.1102 74.5741 2.35448 25.1606 16.1102 25.1606 -34.286 GPRESSAVG: 47790000 -39.1684 73.346 16.9372 75.04 3.28875 25.9456 17.211 23.7708 -34.2762 TIMING: 47790000 CPU: 57943.4, 0.00840368/step Wall: 57943.4, 0.00840368/step, 5.15892 hours remaining, 3852.328125 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: 47790000 1910.1197 10261.8377 6860.2444 82.6563 -67413.2232 -774.1877 0.0000 0.0000 21751.6064 -27320.9463 307.3829 -49072.5527 -27152.6593 310.1974 -153.8829 -136.5608 311383.8687 -23.3783 -23.3853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47790000 PRESSURE: 47790500 -440.928 -95.3641 -226.601 -95.3641 -19.561 25.7867 -226.601 25.7867 -91.9064 GPRESSURE: 47790500 -373.531 -103.665 -92.9531 14.4934 15.3201 108.155 -41.436 120.46 -76.6509 PRESSAVG: 47790500 -50.416 -85.8994 -60.4314 -85.8994 0.28297 -15.8025 -60.4314 -15.8025 0.535398 GPRESSAVG: 47790500 -48.2297 -82.6563 -61.2677 -87.9594 2.61753 -11.9156 -62.4168 -15.82 -1.91272 TIMING: 47790500 CPU: 57947.7, 0.00841566/step Wall: 57947.7, 0.00841566/step, 5.16511 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47790500 1876.5387 10409.5068 6919.0568 75.1148 -67833.6925 -455.3141 0.0000 0.0000 21953.0159 -27055.7736 310.2292 -49008.7894 -26878.7281 309.5624 -184.1319 -144.9538 311178.0786 -16.5325 -15.8416 LDB: ============= START OF LOAD BALANCING ============== 57951.6 LDB: ============== END OF LOAD BALANCING =============== 57951.6 LDB: =============== DONE WITH MIGRATION ================ 57951.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57951.9 LDB: Largest compute 952 load 0.038470 is 12.9% of average load 0.297750 LDB: Average compute 0.010208 is 3.4% of average load 0.297750 LDB: TIME 57951.9 LOAD: AVG 0.29775 MAX 0.32044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57951.9 LOAD: AVG 0.29775 MAX 0.32044 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57951.9 LOAD: AVG 0.29775 MAX 0.31362 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57951.9 LDB: =============== DONE WITH MIGRATION ================ 57951.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47791000 -240.907 -79.2321 218.913 -79.2321 258.255 343.952 218.913 343.952 -830.074 GPRESSURE: 47791000 -267.68 -98.4781 265.922 -22.52 271.071 400.8 232.593 73.9599 -779.672 PRESSAVG: 47791000 -30.5701 -10.873 -54.5786 -10.873 30.8515 25.9763 -54.5786 25.9763 6.49827 GPRESSAVG: 47791000 -29.8053 -12.0469 -54.5438 -9.06058 30.7083 23.7327 -54.6078 27.042 7.68765 TIMING: 47791000 CPU: 57951.9, 0.00839028/step Wall: 57951.9, 0.00839029/step, 5.14837 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47791000 1867.2829 10250.4693 6886.9689 79.3928 -67561.1789 -732.3516 0.0000 0.0000 21794.2455 -27415.1710 307.9855 -49209.4165 -27244.8844 309.8631 -270.9087 -258.7604 311553.7968 2.2599 2.8635 PRESSURE: 47791500 -339.719 -299.72 142.695 -299.72 -531.799 -49.3389 142.695 -49.3389 -32.3215 GPRESSURE: 47791500 -417.746 -204.872 214.334 -204.79 -413.506 -37.0756 298.941 -226.337 -80.1349 PRESSAVG: 47791500 -14.3601 21.4335 63.0342 21.4335 -14.9697 10.9265 63.0342 10.9265 14.0258 GPRESSAVG: 47791500 -13.4413 21.9871 64.703 22.2941 -14.076 12.6492 61.4609 11.2984 12.7718 TIMING: 47791500 CPU: 57956.1, 0.00840995/step Wall: 57956.1, 0.00840995/step, 5.15927 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47791500 1801.6619 10316.6333 6878.8042 72.5793 -67702.6130 -723.1153 0.0000 0.0000 21871.6270 -27484.4225 309.0790 -49356.0495 -27308.8664 309.4125 -301.2797 -303.7957 311811.6109 -5.1013 -4.9151 PRESSURE: 47792000 -243.895 -92.934 -119.917 -92.934 12.9617 -83.3498 -119.917 -83.3498 -227.213 GPRESSURE: 47792000 -186.147 -23.3841 -159.865 24.3885 105.35 -59.772 -146.139 -92.4134 -395.711 PRESSAVG: 47792000 -22.3513 52.6107 -1.28549 52.6107 -4.90386 -76.0936 -1.28549 -76.0936 22.1662 GPRESSAVG: 47792000 -22.8432 50.0402 -0.935759 51.8205 -6.59235 -76.4166 -2.10149 -76.5654 22.2486 TIMING: 47792000 CPU: 57960.2, 0.00837261/step Wall: 57960.2, 0.00837261/step, 5.1352 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47792000 1874.8747 10377.6230 6923.6993 80.6285 -67990.3467 -496.9178 0.0000 0.0000 21897.4181 -27333.0210 309.4435 -49230.4391 -27160.1203 308.6686 -152.7154 -158.8359 311656.1969 -1.6963 -2.3957 LDB: ============= START OF LOAD BALANCING ============== 57965 LDB: ============== END OF LOAD BALANCING =============== 57965 LDB: =============== DONE WITH MIGRATION ================ 57965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57965.3 LDB: Largest compute 2959 load 0.039405 is 13.3% of average load 0.296637 LDB: Average compute 0.010200 is 3.4% of average load 0.296637 LDB: TIME 57965.3 LOAD: AVG 0.296637 MAX 0.318417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57965.3 LOAD: AVG 0.296637 MAX 0.318417 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57965.3 LOAD: AVG 0.296637 MAX 0.312119 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57965.3 LDB: =============== DONE WITH MIGRATION ================ 57965.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47792500 355.142 66.7546 -350.888 66.7546 565.272 107.223 -350.888 107.223 -609.194 GPRESSURE: 47792500 300.001 63.8061 -355.526 255.129 424.085 61.3981 -146.283 -148.058 -364.361 PRESSAVG: 47792500 -10.1616 67.1278 -37.9805 67.1278 -14.8018 -20.099 -37.9805 -20.099 12.726 GPRESSAVG: 47792500 -9.96499 68.7574 -38.5918 67.4942 -13.0968 -20.6767 -36.6533 -19.1929 13.7083 TIMING: 47792500 CPU: 57964.4, 0.00836065/step Wall: 57964.4, 0.00836065/step, 5.1267 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47792500 1818.6858 10367.2165 6892.6596 80.6286 -67815.7777 -536.6214 0.0000 0.0000 21836.8884 -27356.3202 308.5881 -49193.2086 -27187.5486 309.7424 103.7398 119.9083 311541.7356 -4.0792 -3.1178 PRESSURE: 47793000 25.4216 -64.7156 33.6962 -64.7156 -307.387 -75.2544 33.6962 -75.2544 -54.0473 GPRESSURE: 47793000 73.8816 79.8499 14.4689 -248.138 -278.214 -49.0651 113.301 -38.4071 -72.1136 PRESSAVG: 47793000 76.9616 68.6144 -9.14631 68.6144 15.1815 73.1963 -9.14631 73.1963 4.93693 GPRESSAVG: 47793000 77.7725 67.6721 -7.21247 70.1576 14.2815 73.4394 -8.23378 73.9257 6.57644 TIMING: 47793000 CPU: 57968.6, 0.00835974/step Wall: 57968.6, 0.00835974/step, 5.12498 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47793000 1841.0450 10371.6127 6859.2952 77.8771 -68012.7567 -448.1164 0.0000 0.0000 21827.8676 -27483.1754 308.4606 -49311.0430 -27309.5943 308.8248 -112.0041 -92.1486 311635.4026 32.3600 32.8768 PRESSURE: 47793500 832.651 -7.04876 -254.528 -7.04876 715.607 -97.0122 -254.528 -97.0122 4.63939 GPRESSURE: 47793500 842.604 133.702 -285.919 -149.625 719.159 16.7101 -78.1171 -167.385 122.334 PRESSAVG: 47793500 -32.0139 44.4798 -4.66933 44.4798 21.3235 18.331 -4.66933 18.331 -24.7183 GPRESSAVG: 47793500 -34.0081 46.5513 -5.06 43.6752 21.9927 17.3933 -6.88337 19.4158 -25.6163 TIMING: 47793500 CPU: 57972.8, 0.00829853/step Wall: 57972.8, 0.00829853/step, 5.0863 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47793500 1886.1653 10231.7755 6919.6669 85.5039 -67647.8788 -568.2964 0.0000 0.0000 22081.0516 -27012.0120 312.0385 -49093.0636 -26835.0371 309.6216 517.6323 561.3656 311554.6694 -11.8029 -12.5439 LDB: ============= START OF LOAD BALANCING ============== 57978.3 LDB: ============== END OF LOAD BALANCING =============== 57978.3 LDB: =============== DONE WITH MIGRATION ================ 57978.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57978.7 LDB: Largest compute 754 load 0.041606 is 14.0% of average load 0.296946 LDB: Average compute 0.010204 is 3.4% of average load 0.296946 LDB: TIME 57978.7 LOAD: AVG 0.296946 MAX 0.3234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57978.7 LOAD: AVG 0.296946 MAX 0.3234 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57978.7 LOAD: AVG 0.296946 MAX 0.313106 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57978.7 LDB: =============== DONE WITH MIGRATION ================ 57978.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47794000 121.578 -180.906 96.2957 -180.906 536.157 -0.958067 96.2957 -0.958067 324.381 GPRESSURE: 47794000 276.699 -188.306 128.236 -183.829 543.819 -146.137 -39.7977 49.9228 304.318 PRESSAVG: 47794000 6.63372 -20.2543 68.5045 -20.2543 28.2725 43.5199 68.5045 43.5199 -3.41001 GPRESSAVG: 47794000 7.8203 -19.0826 70.1266 -22.2848 25.9205 43.0371 69.5413 41.594 -4.12242 TIMING: 47794000 CPU: 57976.9, 0.00836527/step Wall: 57976.9, 0.00836527/step, 5.12605 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47794000 1851.1595 10373.9395 6922.4898 81.5849 -67881.4037 -506.0361 0.0000 0.0000 21978.0060 -27180.2601 310.5823 -49158.2661 -27009.3932 311.5068 327.3719 374.9456 311124.8940 10.4987 9.8728 PRESSURE: 47794500 -492.8 -126.448 -377.922 -126.448 -114.293 125.808 -377.922 125.808 -273.778 GPRESSURE: 47794500 -363.28 38.8633 -370.479 -234.858 -90.5824 22.0037 -105.474 113.878 -387.434 PRESSAVG: 47794500 -26.6216 -72.4596 32.3072 -72.4596 15.7811 17.1907 32.3072 17.1907 -29.8608 GPRESSAVG: 47794500 -27.4042 -72.9374 31.0925 -71.3478 13.7325 15.0684 32.0699 17.7563 -28.027 TIMING: 47794500 CPU: 57981.1, 0.00832351/step Wall: 57981.1, 0.00832351/step, 5.09931 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47794500 1836.0555 10473.4621 6888.1400 78.3011 -68026.2626 -542.1341 0.0000 0.0000 21914.5049 -27377.9330 309.6849 -49292.4379 -27209.1245 309.4761 -293.6237 -280.4321 311662.2878 -13.5671 -13.8996 WRITING COORDINATES TO DCD FILE AT STEP 47795000 WRITING COORDINATES TO RESTART FILE AT STEP 47795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47795000 240.864 -92.9263 295.913 -92.9263 204.124 -191.959 295.913 -191.959 832.636 GPRESSURE: 47795000 303.937 74.9276 284.594 23.6322 148.095 -23.9886 203.357 -490.83 960.261 PRESSAVG: 47795000 -49.8699 -80.065 62.5216 -80.065 42.3507 28.7603 62.5216 28.7603 17.3696 GPRESSAVG: 47795000 -50.3964 -79.2517 60.0752 -81.3538 44.0052 30.0403 64.9077 29.7874 16.8022 TIMING: 47795000 CPU: 57985.3, 0.00836101/step Wall: 57985.3, 0.00836101/step, 5.12112 hours remaining, 3852.328125 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: 47795000 1885.2354 10314.2154 6866.0874 68.8743 -68201.3482 -293.9382 0.0000 0.0000 22076.3412 -27284.5327 311.9719 -49360.8739 -27105.0952 309.0566 425.8747 470.7643 310925.4531 3.2835 3.4703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47795000 PRESSURE: 47795500 198.157 155.119 70.4742 155.119 406.533 -187.903 70.4742 -187.903 867.566 GPRESSURE: 47795500 128.541 -1.29365 -40.5604 115.252 548.058 -129.131 152.424 -152.83 865.055 PRESSAVG: 47795500 -46.9409 -26.0262 33.6312 -26.0262 2.08509 3.17072 33.6312 3.17072 71.7783 GPRESSAVG: 47795500 -48.0243 -28.9025 33.8604 -27.345 3.52895 5.91526 33.1432 2.32366 70.2479 TIMING: 47795500 CPU: 57989.5, 0.00843498/step Wall: 57989.5, 0.00843498/step, 5.16525 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47795500 1871.0849 10323.3987 6892.5854 67.9476 -67723.4337 -623.3612 0.0000 0.0000 21917.1496 -27274.6287 309.7223 -49191.7782 -27100.2131 310.5891 490.7520 513.8847 311410.0678 8.9742 8.5842 LDB: ============= START OF LOAD BALANCING ============== 57991.7 LDB: ============== END OF LOAD BALANCING =============== 57991.7 LDB: =============== DONE WITH MIGRATION ================ 57991.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57992.1 LDB: Largest compute 132 load 0.040325 is 13.6% of average load 0.297495 LDB: Average compute 0.010212 is 3.4% of average load 0.297495 LDB: TIME 57992.1 LOAD: AVG 0.297495 MAX 0.32249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 57992.1 LOAD: AVG 0.297495 MAX 0.32249 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 57992.1 LOAD: AVG 0.297495 MAX 0.313633 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 57992.1 LDB: =============== DONE WITH MIGRATION ================ 57992.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47796000 434.051 121.292 -262.178 121.292 -25.4599 -30.166 -262.178 -30.166 -49.5618 GPRESSURE: 47796000 362.251 345.445 -264.255 301.965 75.5863 -85.0536 26.4635 -119.536 -44.3037 PRESSAVG: 47796000 -17.9978 -35.3074 90.9347 -35.3074 -17.2186 41.7714 90.9347 41.7714 -18.347 GPRESSAVG: 47796000 -17.8072 -35.2572 91.754 -35.4853 -17.797 40.6675 90.2778 42.1048 -16.5816 TIMING: 47796000 CPU: 57993.7, 0.00840994/step Wall: 57993.7, 0.00840994/step, 5.14875 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47796000 1839.5146 10441.7216 6826.5714 78.5997 -68104.6432 -307.8018 0.0000 0.0000 22092.3071 -27133.7307 312.1975 -49226.0378 -26952.4934 310.3838 119.6763 131.1780 311324.7229 -17.8545 -17.3953 PRESSURE: 47796500 -15.0179 -61.3898 119.052 -61.3898 362.938 -412.498 119.052 -412.498 428.802 GPRESSURE: 47796500 32.7257 -56.5933 255.386 -69.7296 236.476 -438.748 181.543 -455.73 574.971 PRESSAVG: 47796500 -38.0339 -25.4902 92.7939 -25.4902 -42.1908 22.3771 92.7939 22.3771 -17.2249 GPRESSAVG: 47796500 -38.4367 -25.3859 93.0428 -25.8646 -43.3148 24.5283 92.9504 21.1762 -17.0364 TIMING: 47796500 CPU: 57997.9, 0.00839522/step Wall: 57997.9, 0.00839522/step, 5.13858 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47796500 1829.8336 10354.5799 6822.4555 83.8528 -67678.8534 -501.1617 0.0000 0.0000 21900.3282 -27188.9650 309.4846 -49089.2933 -27014.7526 310.7880 258.9077 281.3911 312150.7308 -32.4832 -32.9293 PRESSURE: 47797000 496.595 -18.6721 -55.5588 -18.6721 703.866 -52.9726 -55.5588 -52.9726 -87.25 GPRESSURE: 47797000 595.097 61.4687 -97.5902 111.812 577.352 36.9896 -10.3173 18.3486 -83.7795 PRESSAVG: 47797000 73.508 17.9146 54.5248 17.9146 -53.0966 -38.9382 54.5248 -38.9382 -8.5612 GPRESSAVG: 47797000 72.4992 17.8187 52.9966 16.8837 -54.7003 -37.5335 56.2208 -37.0789 -8.68352 TIMING: 47797000 CPU: 58002.1, 0.00845462/step Wall: 58002.1, 0.00845462/step, 5.17376 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47797000 1851.1834 10366.7448 6841.1114 78.4061 -67906.9354 -469.6766 0.0000 0.0000 21883.5484 -27355.6180 309.2475 -49239.1664 -27185.7008 310.2076 371.0704 362.8899 310019.3117 3.9501 3.0385 LDB: ============= START OF LOAD BALANCING ============== 58005.2 LDB: ============== END OF LOAD BALANCING =============== 58005.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58005.2 LDB: ============= START OF LOAD BALANCING ============== 58005.5 LDB: Largest compute 3186 load 0.040011 is 13.4% of average load 0.298407 LDB: Average compute 0.010234 is 3.4% of average load 0.298407 LDB: TIME 58005.5 LOAD: AVG 0.298407 MAX 0.325339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58005.5 LOAD: AVG 0.298407 MAX 0.325339 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58005.5 LOAD: AVG 0.298407 MAX 0.314472 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58005.5 LDB: =============== DONE WITH MIGRATION ================ 58005.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47797500 7.15436 3.98952 393.197 3.98952 58.9077 171.65 393.197 171.65 -419.82 GPRESSURE: 47797500 104.745 66.3238 241.855 162.418 -120.574 -125.043 548.415 104.757 -365.418 PRESSAVG: 47797500 1.61322 -10.4796 6.72295 -10.4796 10.5723 -71.3183 6.72295 -71.3183 0.705183 GPRESSAVG: 47797500 1.87444 -9.84921 8.80471 -12.1592 9.89154 -72.9309 5.01443 -70.1085 -1.13361 TIMING: 47797500 CPU: 58006.3, 0.00844295/step Wall: 58006.3, 0.00844295/step, 5.16545 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47797500 1875.8845 10338.2107 6855.8716 87.2607 -67857.7393 -588.9552 0.0000 0.0000 21921.2464 -27368.2205 309.7802 -49289.4669 -27198.7623 309.7779 -117.9194 -127.0826 310810.2484 4.2969 3.5441 PRESSURE: 47798000 222.383 74.0943 -56.8667 74.0943 369.871 -115.25 -56.8667 -115.25 97.5025 GPRESSURE: 47798000 373.633 196.597 -176.52 47.3651 391.919 -98.6972 34.9849 -19.5819 -3.68195 PRESSAVG: 47798000 24.029 -12.8194 -66.0931 -12.8194 8.07396 -61.119 -66.0931 -61.119 13.4568 GPRESSAVG: 47798000 24.6709 -12.0314 -65.9156 -14.2027 8.20889 -61.437 -64.4559 -60.2418 12.9376 TIMING: 47798000 CPU: 58010.5, 0.0083916/step Wall: 58010.5, 0.0083916/step, 5.13286 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47798000 1819.0142 10302.7494 6892.3534 84.0690 -67738.5255 -500.9480 0.0000 0.0000 22019.1200 -27122.1676 311.1633 -49141.2875 -26948.9885 310.5983 229.9187 253.9566 311460.3582 15.1866 15.2725 PRESSURE: 47798500 -33.9951 -132.806 62.7185 -132.806 -815.231 106.319 62.7185 106.319 -32.2182 GPRESSURE: 47798500 -23.7929 -103.045 111.926 -17.6092 -719.54 88.9909 56.068 73.3758 -141.855 PRESSAVG: 47798500 5.26011 -51.4804 -3.2945 -51.4804 14.9594 -24.2151 -3.2945 -24.2151 -4.79521 GPRESSAVG: 47798500 3.41726 -52.5142 -1.46372 -51.1608 16.6435 -21.9171 -1.51685 -26.0356 -6.1099 TIMING: 47798500 CPU: 58014.7, 0.00840988/step Wall: 58014.7, 0.00840988/step, 5.14288 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47798500 1905.8876 10433.0473 6916.0915 71.2683 -67879.2633 -652.9625 0.0000 0.0000 22208.5079 -26997.4231 313.8396 -49205.9310 -26816.6285 311.2380 -293.8149 -295.0627 312011.2231 5.1414 4.6503 LDB: ============= START OF LOAD BALANCING ============== 58018.7 LDB: ============== END OF LOAD BALANCING =============== 58018.7 LDB: =============== DONE WITH MIGRATION ================ 58018.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58019 LDB: Largest compute 132 load 0.040091 is 13.5% of average load 0.296520 LDB: Average compute 0.010214 is 3.4% of average load 0.296520 LDB: TIME 58019 LOAD: AVG 0.29652 MAX 0.319494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58019 LOAD: AVG 0.29652 MAX 0.319494 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58019 LOAD: AVG 0.29652 MAX 0.312267 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58019 LDB: =============== DONE WITH MIGRATION ================ 58019 Info: useSync: 1 useProxySync: 0 PRESSURE: 47799000 -168.968 127.271 -59.9583 127.271 -126.981 219.616 -59.9583 219.616 22.402 GPRESSURE: 47799000 -231.092 105.444 -13.8219 180.549 9.33859 101.452 145.508 154.121 63.4125 PRESSAVG: 47799000 28.8747 21.3216 63.6457 21.3216 33.5342 -24.1008 63.6457 -24.1008 18.8732 GPRESSAVG: 47799000 28.8446 23.3133 62.4159 21.5637 32.207 -23.4326 62.9548 -26.8788 20.1964 TIMING: 47799000 CPU: 58019, 0.0084452/step Wall: 58019, 0.0084452/step, 5.1633 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47799000 1884.7863 10406.8011 6917.4689 74.4526 -67634.9144 -514.6378 0.0000 0.0000 21858.0410 -27008.0022 308.8870 -48866.0432 -26841.2770 310.3064 -91.1822 -52.7803 312610.9778 27.0940 27.0827 PRESSURE: 47799500 53.8095 -380.503 62.2852 -380.503 11.037 -209.691 62.2852 -209.691 591.758 GPRESSURE: 47799500 6.44787 -304.585 -111.749 -200.52 107.667 -174.402 247.828 173.539 601.028 PRESSAVG: 47799500 -56.7203 48.5989 26.1105 48.5989 19.3314 1.5383 26.1105 1.5383 -39.2982 GPRESSAVG: 47799500 -56.0161 49.9527 25.7161 47.8406 18.7093 3.30029 25.5151 3.43094 -40.2104 TIMING: 47799500 CPU: 58023.2, 0.00842261/step Wall: 58023.2, 0.00842261/step, 5.14832 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47799500 1880.8868 10333.4286 6844.6834 77.8671 -67889.6866 -420.2314 0.0000 0.0000 21900.3892 -27272.6629 309.4855 -49173.0521 -27101.5101 309.9797 218.8681 238.3810 313186.5619 -25.5624 -25.8391 PRESSURE: 47800000 -246.464 -79.5852 119.206 -79.5852 356.968 225.178 119.206 225.178 617.955 GPRESSURE: 47800000 -150.607 -32.4543 117.495 -158.936 422.541 229.037 225.234 108.043 551.452 PRESSAVG: 47800000 -46.4413 -36.6894 -6.01811 -36.6894 -22.9982 2.25724 -6.01811 2.25724 22.7769 GPRESSAVG: 47800000 -45.9541 -37.9623 -5.51698 -37.0045 -25.0939 0.549668 -5.53386 -0.841152 21.1634 TIMING: 47800000 CPU: 58027.4, 0.00845882/step Wall: 58027.4, 0.00845882/step, 5.16928 hours remaining, 3852.328125 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: 47800000 1840.2582 10251.3178 6818.1869 90.0126 -67912.7832 -450.1176 0.0000 0.0000 22114.3031 -27248.8223 312.5084 -49363.1254 -27060.6919 309.4898 242.8195 274.4620 312756.2762 -15.5542 -16.6282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47800000 WRITING COORDINATES TO DCD FILE AT STEP 47800000 WRITING COORDINATES TO RESTART FILE AT STEP 47800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 58032.2 LDB: ============== END OF LOAD BALANCING =============== 58032.2 LDB: =============== DONE WITH MIGRATION ================ 58032.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58032.5 LDB: Largest compute 952 load 0.039854 is 13.5% of average load 0.296103 LDB: Average compute 0.010194 is 3.4% of average load 0.296103 LDB: TIME 58032.6 LOAD: AVG 0.296103 MAX 0.321341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58032.6 LOAD: AVG 0.296103 MAX 0.321341 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58032.6 LOAD: AVG 0.296103 MAX 0.312191 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58032.6 LDB: =============== DONE WITH MIGRATION ================ 58032.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47800500 10.1723 179.713 -165.691 179.713 -45.1248 -163.857 -165.691 -163.857 -290.088 GPRESSURE: 47800500 -39.7558 130.724 -96.5676 116.147 -0.781642 -225.517 -155.244 -126.922 -303.031 PRESSAVG: 47800500 12.5001 -87.7954 -7.43347 -87.7954 -9.95585 34.6134 -7.43347 34.6134 6.10165 GPRESSAVG: 47800500 11.7523 -88.8891 -7.54579 -87.0712 -9.18442 34.4206 -9.78706 34.5498 4.17639 TIMING: 47800500 CPU: 58031.7, 0.0085255/step Wall: 58031.7, 0.0085255/step, 5.20884 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47800500 1856.2885 10447.2661 6878.0925 78.4290 -67754.2071 -721.9239 0.0000 0.0000 22149.5983 -27066.4567 313.0072 -49216.0549 -26890.1127 311.0601 -108.3469 -114.5227 311855.1314 2.8820 2.2481 PRESSURE: 47801000 264.259 274.063 29.93 274.063 -123.567 -280.238 29.93 -280.238 306.139 GPRESSURE: 47801000 337.613 258.223 -7.56197 379.932 -32.3602 -234.962 -62.7341 -141.493 191.493 PRESSAVG: 47801000 -70.3093 3.50945 -22.7875 3.50945 92.2112 22.0278 -22.7875 22.0278 8.10919 GPRESSAVG: 47801000 -69.471 3.65767 -23.655 3.66361 91.6761 23.8393 -24.2899 22.1161 8.88301 TIMING: 47801000 CPU: 58035.9, 0.00839152/step Wall: 58035.9, 0.00839152/step, 5.12582 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47801000 1876.6100 10292.8642 6896.3459 78.6942 -68178.4577 -212.4421 0.0000 0.0000 22097.7965 -27148.5891 312.2751 -49246.3856 -26984.5109 311.2041 148.9435 165.5821 312265.1692 10.0037 10.3627 PRESSURE: 47801500 -3.2028 -27.4528 177.575 -27.4528 292.691 -185.935 177.575 -185.935 -34.8165 GPRESSURE: 47801500 61.1714 103.203 176.994 88.9907 393.114 -255.166 229.857 -218.457 -177.569 PRESSAVG: 47801500 -55.5075 1.42875 2.61598 1.42875 4.13171 3.0477 2.61598 3.0477 0.926471 GPRESSAVG: 47801500 -53.379 2.56916 3.95447 0.416329 3.12497 3.67568 2.1625 2.76918 -1.33321 TIMING: 47801500 CPU: 58040, 0.00830276/step Wall: 58040, 0.00830277/step, 5.07045 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47801500 1917.5004 10190.3547 6848.6086 89.8259 -67985.1913 -484.2950 0.0000 0.0000 21954.1083 -27469.0884 310.2446 -49423.1967 -27297.7045 309.1225 84.8907 92.2389 311860.6541 -16.8164 -17.1957 LDB: ============= START OF LOAD BALANCING ============== 58045.6 LDB: ============== END OF LOAD BALANCING =============== 58045.6 LDB: =============== DONE WITH MIGRATION ================ 58045.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58045.9 LDB: Largest compute 952 load 0.036647 is 12.4% of average load 0.295840 LDB: Average compute 0.010162 is 3.4% of average load 0.295840 LDB: TIME 58045.9 LOAD: AVG 0.29584 MAX 0.326088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58045.9 LOAD: AVG 0.29584 MAX 0.326088 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58046 LOAD: AVG 0.29584 MAX 0.311877 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58046 LDB: =============== DONE WITH MIGRATION ================ 58046 Info: useSync: 1 useProxySync: 0 PRESSURE: 47802000 -306.793 235.342 -193.234 235.342 6.03424 495.736 -193.234 495.736 422.055 GPRESSURE: 47802000 -168.845 291.474 -283.269 120.202 69.6242 515.552 -3.62523 314.117 268.717 PRESSAVG: 47802000 -43.7599 23.9348 -34.6837 23.9348 -20.9055 -22.6884 -34.6837 -22.6884 24.4606 GPRESSAVG: 47802000 -42.8316 22.9312 -34.4535 21.9434 -22.0189 -22.3186 -34.5991 -21.5254 24.2823 TIMING: 47802000 CPU: 58044.2, 0.00841837/step Wall: 58044.2, 0.00841837/step, 5.13988 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47802000 1871.2153 10422.0644 6859.3189 83.3313 -67814.9251 -524.7405 0.0000 0.0000 21952.1244 -27151.6111 310.2166 -49103.7355 -26981.7563 309.7113 40.4321 56.4985 311377.4459 -13.4016 -13.5227 PRESSURE: 47802500 471.056 -75.7658 -11.3279 -75.7658 430.502 -308.036 -11.3279 -308.036 95.214 GPRESSURE: 47802500 448.955 25.6595 13.3704 -138.962 346.427 -143.851 -4.0854 -490.074 120.171 PRESSAVG: 47802500 69.8798 27.5884 -20.3228 27.5884 -9.77266 -34.9636 -20.3228 -34.9636 25.5118 GPRESSAVG: 47802500 70.7007 30.1668 -21.1478 26.9794 -9.42681 -35.6122 -22.1604 -35.7733 24.251 TIMING: 47802500 CPU: 58048.4, 0.00834199/step Wall: 58048.4, 0.00834199/step, 5.09209 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47802500 1879.9915 10406.2824 6888.0410 83.4959 -67743.2646 -514.2814 0.0000 0.0000 21761.5295 -27238.2056 307.5232 -48999.7352 -27074.1755 309.9959 332.2572 305.1845 312240.3493 28.5396 28.5083 PRESSURE: 47803000 328.061 102.869 48.2372 102.869 64.2558 196.216 48.2372 196.216 118.688 GPRESSURE: 47803000 307.091 -106.782 -51.3044 249.187 113.039 244.475 -66.0275 35.8683 111.403 PRESSAVG: 47803000 7.99945 50.0346 -39.551 50.0346 -35.2394 24.3837 -39.551 24.3837 8.06016 GPRESSAVG: 47803000 8.12641 48.9787 -39.1727 48.6306 -34.5177 26.061 -40.6948 23.5328 8.62744 TIMING: 47803000 CPU: 58052.6, 0.00836592/step Wall: 58052.6, 0.00836592/step, 5.10554 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47803000 1880.4662 10421.7713 6912.1925 90.0666 -67724.0168 -611.8782 0.0000 0.0000 21838.1544 -27193.2440 308.6060 -49031.3984 -27031.9894 310.1128 170.3347 177.1775 311009.8379 -6.3932 -5.9213 PRESSURE: 47803500 -187.024 186.407 200.295 186.407 571.449 27.9284 200.295 27.9284 187.914 GPRESSURE: 47803500 15.7869 88.0726 57.7521 239.966 629.996 104.893 257.283 -58.7239 -15.4564 PRESSAVG: 47803500 -86.2013 -3.37999 -20.2523 -3.37999 61.9973 -73.0147 -20.2523 -73.0147 -1.66637 GPRESSAVG: 47803500 -87.963 -2.18894 -20.5508 -2.53653 60.998 -72.4565 -18.5197 -73.5938 -1.2786 TIMING: 47803500 CPU: 58056.8, 0.00835998/step Wall: 58056.8, 0.00835998/step, 5.10075 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47803500 1884.9557 10346.8914 6859.8716 89.4794 -67630.4982 -745.2679 0.0000 0.0000 21877.8105 -27316.7577 309.1664 -49194.5681 -27145.9068 309.0304 190.7795 210.1089 310189.2320 -8.6234 -9.4145 LDB: ============= START OF LOAD BALANCING ============== 58059 LDB: ============== END OF LOAD BALANCING =============== 58059 LDB: =============== DONE WITH MIGRATION ================ 58059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58059.3 LDB: Largest compute 754 load 0.038098 is 12.8% of average load 0.298778 LDB: Average compute 0.010247 is 3.4% of average load 0.298778 LDB: TIME 58059.3 LOAD: AVG 0.298778 MAX 0.320025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58059.3 LOAD: AVG 0.298778 MAX 0.320025 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58059.3 LOAD: AVG 0.298778 MAX 0.315071 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58059.3 LDB: =============== DONE WITH MIGRATION ================ 58059.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47804000 -130.471 363.354 -152.248 363.354 -184.067 479.6 -152.248 479.6 406.175 GPRESSURE: 47804000 -2.61901 132.203 -146.776 282.719 -339.07 428.923 72.0804 458.193 438.913 PRESSAVG: 47804000 3.02682 -39.2577 -24.4186 -39.2577 46.2652 -98.5842 -24.4186 -98.5842 25.8069 GPRESSAVG: 47804000 3.54063 -39.5983 -24.8822 -41.6973 47.6664 -97.4777 -25.3701 -98.6242 26.4096 TIMING: 47804000 CPU: 58061, 0.00842408/step Wall: 58061, 0.00842408/step, 5.13869 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47804000 1883.4437 10289.4588 6854.0961 83.7170 -68082.6078 -448.3351 0.0000 0.0000 22163.8754 -27256.3518 313.2089 -49420.2272 -27075.9454 310.6735 30.5458 32.4077 310716.2013 25.0330 25.8722 PRESSURE: 47804500 233.538 -45.5323 -23.3595 -45.5323 -251.467 -242.891 -23.3595 -242.891 -406.866 GPRESSURE: 47804500 173.166 -179.302 -156.085 -89.8041 -155.899 -281.279 -48.8842 -57.3476 -377.629 PRESSAVG: 47804500 -52.8766 7.16017 26.0679 7.16017 33.4621 -45.7914 26.0679 -45.7914 9.26188 GPRESSAVG: 47804500 -55.8252 8.81584 24.7902 7.19574 33.607 -46.6505 26.0198 -48.2997 8.00434 TIMING: 47804500 CPU: 58065.2, 0.00837157/step Wall: 58065.2, 0.00837157/step, 5.1055 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47804500 1879.0240 10480.7073 6850.1050 89.5469 -67906.7602 -522.6115 0.0000 0.0000 21897.8892 -27232.0994 309.4501 -49129.9886 -27068.5914 310.0637 -141.5984 -120.1209 311553.9183 -3.3842 -4.7380 WRITING COORDINATES TO DCD FILE AT STEP 47805000 WRITING COORDINATES TO RESTART FILE AT STEP 47805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47805000 -282.34 -419.099 44.0438 -419.099 498.737 -374.718 44.0438 -374.718 385.143 GPRESSURE: 47805000 -192.58 -320.472 -36.8521 -352.65 385.155 -156.804 -74.9909 -262.185 459.261 PRESSAVG: 47805000 -6.06022 9.84204 -75.1047 9.84204 -13.9218 -27.2917 -75.1047 -27.2917 -32.3898 GPRESSAVG: 47805000 -6.47582 8.61695 -74.7434 12.4684 -15.268 -28.3234 -76.2475 -30.0422 -32.1623 TIMING: 47805000 CPU: 58069.3, 0.00836949/step Wall: 58069.3, 0.00836949/step, 5.10307 hours remaining, 3852.328125 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: 47805000 1870.7228 10327.7257 6831.5250 77.3432 -67828.6486 -499.2570 0.0000 0.0000 22023.4562 -27197.1327 311.2246 -49220.5890 -27024.3388 310.7444 200.5135 217.2787 311262.0019 -17.4573 -17.9687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47805000 LDB: ============= START OF LOAD BALANCING ============== 58072.4 LDB: ============== END OF LOAD BALANCING =============== 58072.4 LDB: =============== DONE WITH MIGRATION ================ 58072.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58072.8 LDB: Largest compute 754 load 0.040674 is 13.7% of average load 0.297353 LDB: Average compute 0.010215 is 3.4% of average load 0.297353 LDB: TIME 58072.8 LOAD: AVG 0.297353 MAX 0.327797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58072.8 LOAD: AVG 0.297353 MAX 0.327797 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58072.8 LOAD: AVG 0.297353 MAX 0.313445 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58072.8 LDB: =============== DONE WITH MIGRATION ================ 58072.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47805500 -133.864 -173.179 107.544 -173.179 184.136 51.3057 107.544 51.3057 353.724 GPRESSURE: 47805500 18.4448 -198.48 -22.0883 -374.984 215.287 60.52 157.486 90.9701 179.908 PRESSAVG: 47805500 22.7104 -2.47579 -54.9359 -2.47579 9.15363 -86.7866 -54.9359 -86.7866 16.7674 GPRESSAVG: 47805500 22.0269 -1.443 -55.7708 -2.24532 6.98125 -86.21 -54.9419 -87.4639 17.9015 TIMING: 47805500 CPU: 58073.6, 0.00841235/step Wall: 58073.6, 0.00841235/step, 5.12803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47805500 1868.8408 10306.1849 6815.5602 91.6525 -67752.4295 -382.4076 0.0000 0.0000 21882.1669 -27170.4318 309.2279 -49052.5987 -26995.3859 310.0155 134.6655 137.8799 311326.5857 16.2105 15.6366 PRESSURE: 47806000 -157.716 -239.718 -28.3298 -239.718 -637.191 234.991 -28.3298 234.991 293.485 GPRESSURE: 47806000 44.2761 -276.078 -9.78684 -221.77 -617.849 146.601 -120.601 181.799 105.088 PRESSAVG: 47806000 -0.232309 -6.67075 -20.5066 -6.67075 46.7357 10.7135 -20.5066 10.7135 0.645778 GPRESSAVG: 47806000 2.288 -9.85527 -19.3798 -7.4109 45.3777 12.3642 -20.1843 12.1575 0.391433 TIMING: 47806000 CPU: 58077.7, 0.00838231/step Wall: 58077.7, 0.00838231/step, 5.10855 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47806000 1916.9150 10217.5911 6877.3663 82.3754 -67579.2459 -573.1544 0.0000 0.0000 21884.5720 -27173.5805 309.2619 -49058.1524 -27012.2539 310.5927 -167.1409 -156.1616 311246.7673 15.7164 16.0191 PRESSURE: 47806500 -303.409 248.38 -164.207 248.38 426.687 -193.004 -164.207 -193.004 392.753 GPRESSURE: 47806500 -37.9516 152.029 -160.72 71.8024 444.074 -176.788 -56.4986 -115.193 149.914 PRESSAVG: 47806500 28.8906 -49.6652 -55.9132 -49.6652 0.987753 16.6578 -55.9132 16.6578 -13.7181 GPRESSAVG: 47806500 28.5431 -49.3168 -56.954 -50.5142 2.0586 17.9301 -54.6325 15.5941 -13.7325 TIMING: 47806500 CPU: 58081.9, 0.00835429/step Wall: 58081.9, 0.00835429/step, 5.09031 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47806500 1854.9120 10412.2467 6843.7099 79.7466 -67854.5997 -497.8590 0.0000 0.0000 22003.3676 -27158.4760 310.9407 -49161.8436 -26992.9646 310.7959 172.0103 185.3455 310618.4550 5.3868 5.6231 LDB: ============= START OF LOAD BALANCING ============== 58085.8 LDB: ============== END OF LOAD BALANCING =============== 58085.8 LDB: =============== DONE WITH MIGRATION ================ 58085.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58086.2 LDB: Largest compute 754 load 0.043437 is 14.6% of average load 0.297179 LDB: Average compute 0.010200 is 3.4% of average load 0.297179 LDB: TIME 58086.2 LOAD: AVG 0.297179 MAX 0.320796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58086.2 LOAD: AVG 0.297179 MAX 0.320796 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58086.2 LOAD: AVG 0.297179 MAX 0.312813 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58086.2 LDB: =============== DONE WITH MIGRATION ================ 58086.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47807000 -69.6583 -49.4874 66.1117 -49.4874 -83.6476 388.596 66.1117 388.596 -24.4414 GPRESSURE: 47807000 -142.335 -92.4028 121.257 106.844 58.3604 457.841 -68.6384 -14.8674 -29.0522 PRESSAVG: 47807000 -10.9617 36.8859 -21.803 36.8859 66.2279 -24.5409 -21.803 -24.5409 -0.800076 GPRESSAVG: 47807000 -12.2281 36.7489 -21.6536 37.2165 67.221 -24.2826 -20.2843 -22.9241 -0.799418 TIMING: 47807000 CPU: 58086.1, 0.0083906/step Wall: 58086.1, 0.0083906/step, 5.11128 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47807000 1877.5685 10292.6921 6847.8488 68.0615 -67797.5471 -390.7155 0.0000 0.0000 21995.2427 -27106.8491 310.8259 -49102.0918 -26936.6087 310.4192 -59.2491 -37.6755 312003.1894 18.1554 18.0645 PRESSURE: 47807500 -18.6005 -52.5065 16.4654 -52.5065 245.686 188.062 16.4654 188.062 -72.3243 GPRESSURE: 47807500 -7.98331 145.849 -25.9333 -193.511 292.303 212.285 -35.3472 309.001 -142.067 PRESSAVG: 47807500 -6.48151 -44.3614 -33.7009 -44.3614 76.4463 1.90253 -33.7009 1.90253 -8.31714 GPRESSAVG: 47807500 -4.10163 -43.9134 -34.1595 -44.4077 76.3899 0.142404 -33.7138 2.53186 -8.95618 TIMING: 47807500 CPU: 58090.3, 0.00837021/step Wall: 58090.3, 0.00837021/step, 5.09769 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47807500 1843.2596 10449.0695 6913.6942 99.2901 -67619.4470 -529.8802 0.0000 0.0000 21957.0826 -26886.9311 310.2866 -48844.0137 -26720.0563 309.8634 51.5872 47.4174 311906.2788 20.5492 21.1107 PRESSURE: 47808000 -9.62066 45.5638 -334.495 45.5638 -241.772 -121.499 -334.495 -121.499 -276.212 GPRESSURE: 47808000 22.6972 33.546 -391.975 82.4105 -231.262 -36.7654 -200.725 -221.467 -245.003 PRESSAVG: 47808000 29.225 14.6335 1.04227 14.6335 -48.6053 -1.68957 1.04227 -1.68957 -34.5512 GPRESSAVG: 47808000 27.7216 15.1002 2.02725 17.2482 -47.6828 -1.6239 1.06151 -4.38451 -32.022 TIMING: 47808000 CPU: 58094.5, 0.00838701/step Wall: 58094.5, 0.00838701/step, 5.10676 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47808000 1827.3714 10406.9576 6907.9746 82.0293 -67640.5535 -638.0329 0.0000 0.0000 22100.1366 -26954.1169 312.3082 -49054.2535 -26777.7546 311.0230 -175.8684 -151.1896 312106.2876 -17.9771 -17.3277 LDB: ============= START OF LOAD BALANCING ============== 58099.3 LDB: ============== END OF LOAD BALANCING =============== 58099.3 LDB: =============== DONE WITH MIGRATION ================ 58099.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58099.6 LDB: Largest compute 754 load 0.041465 is 14.0% of average load 0.295835 LDB: Average compute 0.010142 is 3.4% of average load 0.295835 LDB: TIME 58099.6 LOAD: AVG 0.295835 MAX 0.317075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58099.6 LOAD: AVG 0.295835 MAX 0.317075 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58099.6 LOAD: AVG 0.295835 MAX 0.311761 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58099.6 LDB: =============== DONE WITH MIGRATION ================ 58099.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47808500 -393.369 -170.766 392.291 -170.766 -133.832 -50.4258 392.291 -50.4258 -237.106 GPRESSURE: 47808500 -458.662 -337.59 298.852 -239.283 -88.031 39.1523 390.168 -161.032 -165.628 PRESSAVG: 47808500 -39.1426 62.6596 26.257 62.6596 6.68149 1.9893 26.257 1.9893 -21.2715 GPRESSAVG: 47808500 -39.0866 62.2765 26.2217 61.6654 8.40216 0.586481 27.5726 2.50487 -20.7395 TIMING: 47808500 CPU: 58098.7, 0.00843655/step Wall: 58098.7, 0.00843655/step, 5.13575 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47808500 1820.3087 10320.5724 6851.6585 85.6628 -67563.9680 -604.3117 0.0000 0.0000 21987.5743 -27102.5029 310.7175 -49090.0772 -26937.1328 311.1508 -254.7692 -237.4405 311891.3716 -17.9109 -17.1413 PRESSURE: 47809000 24.3468 137.751 47.898 137.751 -682.946 275.897 47.898 275.897 574.961 GPRESSURE: 47809000 -77.8406 227.537 162.555 236.388 -522.485 308.207 -35.6424 437.662 586.745 PRESSAVG: 47809000 -40.9595 -58.6512 55.4575 -58.6512 5.55251 4.19118 55.4575 4.19118 15.2323 GPRESSAVG: 47809000 -40.3871 -59.1801 54.6479 -57.0356 5.19959 5.03673 55.5911 4.07504 16.1781 TIMING: 47809000 CPU: 58102.9, 0.00841504/step Wall: 58102.9, 0.00841504/step, 5.12149 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47809000 1844.6964 10265.5039 6895.9436 79.3441 -67797.0593 -463.3818 0.0000 0.0000 21996.4770 -27178.4760 310.8433 -49174.9531 -27001.8558 309.9735 -27.8793 -4.5269 311899.0285 -6.7249 -6.3365 PRESSURE: 47809500 -537.069 -11.0191 -71.5002 -11.0191 -106.884 181.929 -71.5002 181.929 -460.264 GPRESSURE: 47809500 -493.681 -197.973 -97.0918 34.804 -124.142 188.279 -97.9274 40.1583 -412.172 PRESSAVG: 47809500 -23.8504 6.10066 -5.09679 6.10066 -19.3876 38.3146 -5.09679 38.3146 -5.34538 GPRESSAVG: 47809500 -24.1441 6.77889 -6.41566 7.4604 -19.263 39.3379 -4.40889 39.6437 -5.35564 TIMING: 47809500 CPU: 58107.1, 0.00842083/step Wall: 58107.1, 0.00842083/step, 5.12384 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47809500 1866.5221 10327.0925 6899.6590 85.1328 -67883.2381 -464.6196 0.0000 0.0000 22114.0082 -27055.4430 312.5042 -49169.4512 -26876.3219 310.2806 -368.0723 -343.3316 312558.5037 -16.1945 -16.2542 LDB: ============= START OF LOAD BALANCING ============== 58112.8 LDB: ============== END OF LOAD BALANCING =============== 58112.8 LDB: =============== DONE WITH MIGRATION ================ 58112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58113.1 LDB: Largest compute 754 load 0.042949 is 14.5% of average load 0.296332 LDB: Average compute 0.010167 is 3.4% of average load 0.296332 LDB: TIME 58113.1 LOAD: AVG 0.296332 MAX 0.322384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58113.1 LOAD: AVG 0.296332 MAX 0.322384 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58113.1 LOAD: AVG 0.296332 MAX 0.312381 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58113.1 LDB: =============== DONE WITH MIGRATION ================ 58113.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47810000 WRITING COORDINATES TO RESTART FILE AT STEP 47810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47810000 -131.929 275.776 -450.687 275.776 -597.359 183.117 -450.687 183.117 81.474 GPRESSURE: 47810000 -74.781 444.849 -491.84 250.31 -506.348 183.509 -294.548 147.429 8.40803 PRESSAVG: 47810000 -41.5942 -3.29673 -20.8733 -3.29673 -8.17334 39.8101 -20.8733 39.8101 4.68984 GPRESSAVG: 47810000 -41.4694 -3.29162 -20.1918 -2.10098 -7.24642 41.0207 -22.7155 39.7667 4.33476 TIMING: 47810000 CPU: 58111.4, 0.0085142/step Wall: 58111.4, 0.0085142/step, 5.17947 hours remaining, 3852.328125 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: 47810000 1873.7186 10228.5929 6885.0388 71.5214 -67653.2141 -538.2284 0.0000 0.0000 21933.5145 -27199.0563 309.9536 -49132.5708 -27025.9397 310.2568 -215.9381 -190.9070 313227.6863 -15.0259 -14.7937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47810000 PRESSURE: 47810500 286.114 -181.855 -201.245 -181.855 -247.028 101.382 -201.245 101.382 -199.623 GPRESSURE: 47810500 296.843 -230.514 -112.109 2.99084 -179.274 35.1735 27.5459 114.707 -226.672 PRESSAVG: 47810500 -75.7956 8.50504 29.2405 8.50504 65.5542 40.8758 29.2405 40.8758 -8.76242 GPRESSAVG: 47810500 -74.7824 7.74022 31.1913 8.06494 66.9806 41.006 29.0526 41.6495 -7.17764 TIMING: 47810500 CPU: 58115.6, 0.0085174/step Wall: 58115.6, 0.0085174/step, 5.18023 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47810500 1896.3909 10226.3004 6881.4211 88.1921 -67974.1336 -459.7874 0.0000 0.0000 21853.9385 -27487.6781 308.8290 -49341.6166 -27321.5911 309.9197 -53.5123 -36.3678 311393.9076 -6.3346 -4.9932 PRESSURE: 47811000 440.389 -14.7023 133.682 -14.7023 -453.599 -41.1964 133.682 -41.1964 -12.5158 GPRESSURE: 47811000 417.099 95.8423 319.496 45.6938 -354.799 48.5822 -67.4094 -27.2537 -33.9858 PRESSAVG: 47811000 29.8629 -44.8124 64.7653 -44.8124 -43.8374 58.4342 64.7653 58.4342 -13.186 GPRESSAVG: 47811000 28.2431 -44.1738 63.5188 -45.7675 -44.2547 60.5406 65.4821 58.2183 -11.1686 TIMING: 47811000 CPU: 58119.8, 0.00836711/step Wall: 58119.8, 0.00836711/step, 5.08767 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47811000 1857.9590 10342.3918 6873.2064 95.8638 -67670.1006 -629.1392 0.0000 0.0000 22082.6868 -27047.1321 312.0616 -49129.8189 -26867.8547 309.9672 -8.5754 9.4382 311306.6194 -9.0535 -9.0601 PRESSURE: 47811500 289.595 168.539 113.183 168.539 -629.562 216.957 113.183 216.957 487.973 GPRESSURE: 47811500 326.326 154.946 -36.1327 57.1312 -448.245 357.153 288.344 15.1911 379.272 PRESSAVG: 47811500 44.1407 -49.8467 52.1952 -49.8467 -35.406 30.4097 52.1952 30.4097 3.57392 GPRESSAVG: 47811500 45.7749 -47.4218 51.5916 -50.0983 -34.6727 29.9528 53.4327 31.2227 3.56369 TIMING: 47811500 CPU: 58124, 0.00839902/step Wall: 58124, 0.00839902/step, 5.1059 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47811500 1845.9022 10356.0044 6825.2742 91.6497 -67561.5670 -582.0796 0.0000 0.0000 22103.9405 -26920.8756 312.3619 -49024.8161 -26751.5004 310.6760 49.3354 85.7846 312391.3749 4.1029 4.8886 LDB: ============= START OF LOAD BALANCING ============== 58126.3 LDB: ============== END OF LOAD BALANCING =============== 58126.3 LDB: =============== DONE WITH MIGRATION ================ 58126.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58126.6 LDB: Largest compute 754 load 0.042968 is 14.5% of average load 0.295527 LDB: Average compute 0.010177 is 3.4% of average load 0.295527 LDB: TIME 58126.6 LOAD: AVG 0.295527 MAX 0.313067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58126.6 LOAD: AVG 0.295527 MAX 0.313067 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58126.6 LOAD: AVG 0.295527 MAX 0.309985 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58126.6 LDB: =============== DONE WITH MIGRATION ================ 58126.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47812000 606.406 -90.0375 421.183 -90.0375 43.1915 -75.2646 421.183 -75.2646 266.048 GPRESSURE: 47812000 665.217 39.6741 341.82 31.7221 93.9375 -212.633 354.2 -185.57 185.079 PRESSAVG: 47812000 -15.1548 -65.6222 -4.21674 -65.6222 54.5003 -44.7457 -4.21674 -44.7457 -10.7546 GPRESSAVG: 47812000 -17.3355 -65.1098 -4.75487 -64.9532 53.2208 -46.7192 -4.46038 -45.6101 -9.52008 TIMING: 47812000 CPU: 58128.2, 0.0083738/step Wall: 58128.2, 0.0083738/step, 5.08941 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47812000 1856.5637 10359.5141 6877.9519 88.4878 -67573.6993 -638.4793 0.0000 0.0000 21906.6225 -27123.0386 309.5735 -49029.6611 -26949.3192 311.0517 305.2152 314.7447 312840.4601 9.5303 8.7884 PRESSURE: 47812500 603.836 -160.694 -113.697 -160.694 -59.6961 205.785 -113.697 205.785 837.011 GPRESSURE: 47812500 626.663 42.2928 -85.1221 -82.4655 6.25603 113.767 66.8974 95.353 859.308 PRESSAVG: 47812500 48.7846 -13.4437 -7.17407 -13.4437 -72.2609 -31.392 -7.17407 -31.392 -26.4966 GPRESSAVG: 47812500 45.7206 -13.5425 -7.35808 -14.3349 -73.5262 -31.2367 -5.05532 -30.617 -26.4339 TIMING: 47812500 CPU: 58132.4, 0.00840462/step Wall: 58132.4, 0.00840462/step, 5.10697 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47812500 1847.7790 10430.9539 6861.7423 80.0896 -67783.6270 -576.9611 0.0000 0.0000 22047.8092 -27092.2142 311.5687 -49140.0234 -26912.5544 310.2130 460.3835 497.4093 310853.5071 -16.6577 -18.0798 PRESSURE: 47813000 135.071 75.8233 256.452 75.8233 -189.134 128.073 256.452 128.073 290.745 GPRESSURE: 47813000 88.8493 -39.136 260.761 82.6446 -129.343 -11.7197 220.326 -44.7177 402.112 PRESSAVG: 47813000 -9.10242 -49.6177 1.55415 -49.6177 -62.3369 -27.6322 1.55415 -27.6322 0.702053 GPRESSAVG: 47813000 -10.0581 -48.7152 1.51547 -49.1899 -63.721 -27.4605 -0.827433 -28.7448 0.172075 TIMING: 47813000 CPU: 58136.6, 0.00840955/step Wall: 58136.6, 0.00840955/step, 5.1088 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47813000 1873.2568 10401.4355 6854.5137 86.3575 -67988.8249 -321.7032 0.0000 0.0000 22068.4635 -27026.5011 311.8606 -49094.9646 -26854.5943 311.8938 78.8942 120.5393 312843.1007 -23.5791 -24.5357 LDB: ============= START OF LOAD BALANCING ============== 58139.7 LDB: ============== END OF LOAD BALANCING =============== 58139.7 LDB: =============== DONE WITH MIGRATION ================ 58139.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58140 LDB: Largest compute 952 load 0.040389 is 13.6% of average load 0.296167 LDB: Average compute 0.010181 is 3.4% of average load 0.296167 LDB: TIME 58140 LOAD: AVG 0.296167 MAX 0.32311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58140 LOAD: AVG 0.296167 MAX 0.32311 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58140 LOAD: AVG 0.296167 MAX 0.312269 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58140 LDB: =============== DONE WITH MIGRATION ================ 58140 Info: useSync: 1 useProxySync: 0 PRESSURE: 47813500 -732.768 -202.348 -204.289 -202.348 -239.167 -81.6083 -204.289 -81.6083 -195.179 GPRESSURE: 47813500 -656.313 -243.552 -270.711 -148.081 -224.392 -9.73886 -79.2772 -185.649 -148.802 PRESSAVG: 47813500 -60.9153 -21.7862 -20.1214 -21.7862 26.9071 -39.6135 -20.1214 -39.6135 20.4927 GPRESSAVG: 47813500 -62.8287 -23.2432 -20.907 -21.2256 27.0914 -41.0659 -21.238 -39.8994 19.4039 TIMING: 47813500 CPU: 58140.9, 0.00846106/step Wall: 58140.9, 0.00846106/step, 5.13892 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47813500 1870.7714 10427.7441 6896.8758 79.5228 -67679.4397 -539.7582 0.0000 0.0000 22022.7905 -26921.4933 311.2152 -48944.2838 -26753.1407 311.6192 -389.0380 -343.1692 312730.0469 -4.5052 -5.4445 PRESSURE: 47814000 -99.2911 178.584 -134.492 178.584 377.621 -337.113 -134.492 -337.113 -101.19 GPRESSURE: 47814000 -19.7737 176.355 -12.5896 107.839 420.302 -405.437 -162.959 -451.807 -163.335 PRESSAVG: 47814000 -94.2302 -4.63576 -86.7551 -4.63576 110.076 -42.113 -86.7551 -42.113 -43.9689 GPRESSAVG: 47814000 -95.544 -4.52721 -86.9719 -6.29058 109.6 -39.4724 -88.735 -43.1915 -44.3092 TIMING: 47814000 CPU: 58145.1, 0.00840625/step Wall: 58145.1, 0.00840625/step, 5.10446 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47814000 1933.6459 10438.6321 6852.9846 90.7482 -67566.6878 -689.4170 0.0000 0.0000 21885.3243 -27054.7696 309.2726 -48940.0939 -26892.9525 310.9164 59.0466 79.0644 310833.0011 -9.3743 -10.0844 PRESSURE: 47814500 -495.359 -125.976 41.4581 -125.976 5.81338 -375.12 41.4581 -375.12 320.535 GPRESSURE: 47814500 -377.595 21.866 157.193 -142.797 131.219 -251.719 -66.138 -383.755 200.402 PRESSAVG: 47814500 -27.7498 -5.40557 -24.9622 -5.40557 -19.0947 -101.314 -24.9622 -101.314 63.5802 GPRESSAVG: 47814500 -29.4855 -5.72398 -26.4939 -1.88111 -16.9743 -101.356 -24.2195 -101.546 65.2705 TIMING: 47814500 CPU: 58149.3, 0.00845468/step Wall: 58149.3, 0.00845469/step, 5.1327 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47814500 1861.1529 10243.4198 6847.7377 96.6453 -67651.1691 -713.7916 0.0000 0.0000 22016.4737 -27299.5313 311.1259 -49316.0050 -27123.8272 310.0920 -56.3368 -15.3244 310582.2776 5.5785 6.2702 LDB: ============= START OF LOAD BALANCING ============== 58153.2 LDB: ============== END OF LOAD BALANCING =============== 58153.2 LDB: =============== DONE WITH MIGRATION ================ 58153.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58153.5 LDB: Largest compute 97 load 0.038435 is 12.9% of average load 0.297394 LDB: Average compute 0.010180 is 3.4% of average load 0.297394 LDB: TIME 58153.6 LOAD: AVG 0.297394 MAX 0.31878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58153.6 LOAD: AVG 0.297394 MAX 0.31878 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58153.6 LOAD: AVG 0.297394 MAX 0.313446 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58153.6 LDB: =============== DONE WITH MIGRATION ================ 58153.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47815000 WRITING COORDINATES TO RESTART FILE AT STEP 47815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47815000 245.843 -134.076 233.119 -134.076 477.877 -218.736 233.119 -218.736 -2.22554 GPRESSURE: 47815000 288.701 -12.6998 153.443 -23.5209 309.378 -285.687 227.773 -45.5524 151.222 PRESSAVG: 47815000 -14.7961 0.410418 -28.2959 0.410418 65.0421 43.6045 -28.2959 43.6045 -8.56995 GPRESSAVG: 47815000 -13.7674 1.05225 -31.4667 -2.82248 65.083 42.1418 -25.581 43.2624 -7.84791 TIMING: 47815000 CPU: 58153.5, 0.00849384/step Wall: 58153.5, 0.00849384/step, 5.15529 hours remaining, 3852.328125 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: 47815000 1879.2414 10447.3136 6902.3996 84.1406 -67791.8982 -428.5242 0.0000 0.0000 21850.3431 -27056.9841 308.7782 -48907.3272 -26879.9836 309.7837 240.4983 249.7667 312030.1280 13.8920 14.4892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47815000 PRESSURE: 47815500 -37.6634 -37.225 -333.197 -37.225 -188.463 78.3355 -333.197 78.3355 -119.711 GPRESSURE: 47815500 123.354 -86.3648 -280.137 -24.532 -174.772 100.22 -211.013 -65.7256 -189.077 PRESSAVG: 47815500 39.6987 6.72113 45.3914 6.72113 -72.6134 55.5482 45.3914 55.5482 -6.55286 GPRESSAVG: 47815500 38.9099 5.11166 44.7999 7.914 -72.8133 55.6586 47.7716 52.1222 -8.12337 TIMING: 47815500 CPU: 58157.8, 0.00851715/step Wall: 58157.8, 0.00851715/step, 5.16826 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47815500 1906.6848 10319.2281 6897.0451 90.6812 -67481.3495 -659.6718 0.0000 0.0000 22040.2287 -26887.1535 311.4616 -48927.3822 -26714.2843 311.6455 -115.2792 -80.1649 311685.8172 -13.1558 -14.0089 PRESSURE: 47816000 335.897 196.998 168.498 196.998 -247.644 204.94 168.498 204.94 -130.827 GPRESSURE: 47816000 467.243 192.11 253.747 101.781 -403.228 355.696 47.6148 152.396 -81.3572 PRESSAVG: 47816000 38.2581 -25.9508 -38.5109 -25.9508 -65.1998 -15.6819 -38.5109 -15.6819 -19.0118 GPRESSAVG: 47816000 37.7046 -25.9572 -37.7253 -26.1232 -64.5919 -14.8188 -37.6045 -16.0532 -18.8816 TIMING: 47816000 CPU: 58162, 0.00841894/step Wall: 58162, 0.00841894/step, 5.10749 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47816000 1826.8939 10456.6854 6908.7824 79.6594 -67535.3358 -719.7153 0.0000 0.0000 22054.5411 -26928.4889 311.6639 -48983.0300 -26747.1853 311.6043 -14.1914 -5.7810 312233.4916 -15.3179 -15.2563 LDB: ============= START OF LOAD BALANCING ============== 58166.8 LDB: ============== END OF LOAD BALANCING =============== 58166.8 LDB: =============== DONE WITH MIGRATION ================ 58166.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58167.1 LDB: Largest compute 754 load 0.043343 is 14.6% of average load 0.297161 LDB: Average compute 0.010218 is 3.4% of average load 0.297161 LDB: TIME 58167.1 LOAD: AVG 0.297161 MAX 0.318566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58167.1 LOAD: AVG 0.297161 MAX 0.318566 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58167.1 LOAD: AVG 0.297161 MAX 0.312956 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58167.1 LDB: =============== DONE WITH MIGRATION ================ 58167.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47816500 213.53 223.118 -819.79 223.118 -196.681 129.893 -819.79 129.893 154.939 GPRESSURE: 47816500 258.299 178.194 -597.032 116.187 -206.317 38.2635 -506.574 23.123 170.665 PRESSAVG: 47816500 77.3152 -24.5927 -23.897 -24.5927 -92.7257 17.3633 -23.897 17.3633 14.8928 GPRESSAVG: 47816500 77.1614 -23.7951 -21.363 -24.5097 -91.3207 16.4577 -23.1887 16.6475 14.6028 TIMING: 47816500 CPU: 58166.2, 0.0084314/step Wall: 58166.2, 0.0084314/step, 5.11388 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47816500 1869.8046 10469.1180 6892.9165 86.1372 -68025.4061 -532.4528 0.0000 0.0000 22030.9758 -27208.9068 311.3308 -49239.8827 -27029.8883 310.6124 57.2629 74.2154 309332.4678 -0.1726 0.1478 PRESSURE: 47817000 -566.658 -302.655 -235.291 -302.655 -759.143 -235.73 -235.291 -235.73 -529.056 GPRESSURE: 47817000 -506.336 1.07225 -251.317 -227.005 -714.688 -189.331 -156.806 -235.074 -575.541 PRESSAVG: 47817000 -2.70408 -1.20967 -17.9427 -1.20967 -5.68649 18.9865 -17.9427 18.9865 21.2211 GPRESSAVG: 47817000 -2.12656 -4.97221 -19.2175 -0.311937 -6.47018 18.8418 -17.9977 18.2308 21.9816 TIMING: 47817000 CPU: 58170.4, 0.00835382/step Wall: 58170.4, 0.00835382/step, 5.06566 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47817000 1817.9369 10409.2487 6846.2027 80.0979 -67804.1724 -625.0723 0.0000 0.0000 21827.7046 -27448.0538 308.4583 -49275.7584 -27284.0808 309.6859 -618.2854 -598.8547 311497.6242 4.2769 4.4616 PRESSURE: 47817500 -86.0013 160.265 65.4316 160.265 -456.973 264.554 65.4316 264.554 -257.252 GPRESSURE: 47817500 -60.0661 243.385 52.7371 109.748 -368.058 248.61 -152.106 254.415 -250.688 PRESSAVG: 47817500 57.3719 12.0675 75.1069 12.0675 -18.5253 12.4882 75.1069 12.4882 7.76132 GPRESSAVG: 47817500 56.8204 13.088 76.6216 11.3927 -19.4431 11.6233 73.5526 13.3345 7.34335 TIMING: 47817500 CPU: 58174.6, 0.0083454/step Wall: 58174.6, 0.0083454/step, 5.0594 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47817500 1886.8256 10238.9815 6861.8629 88.0954 -67686.7951 -641.9957 0.0000 0.0000 21900.4364 -27352.5890 309.4861 -49253.0254 -27178.0288 309.6149 -266.7420 -226.2706 311987.4922 15.5360 14.9069 LDB: ============= START OF LOAD BALANCING ============== 58180.2 LDB: ============== END OF LOAD BALANCING =============== 58180.2 LDB: =============== DONE WITH MIGRATION ================ 58180.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58180.5 LDB: Largest compute 754 load 0.042665 is 14.3% of average load 0.297919 LDB: Average compute 0.010235 is 3.4% of average load 0.297919 LDB: TIME 58180.5 LOAD: AVG 0.297919 MAX 0.327658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58180.5 LOAD: AVG 0.297919 MAX 0.327658 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58180.5 LOAD: AVG 0.297919 MAX 0.314057 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58180.5 LDB: =============== DONE WITH MIGRATION ================ 58180.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47818000 -379.679 350.371 -96.5783 350.371 -81.5896 195.517 -96.5783 195.517 -255.184 GPRESSURE: 47818000 -356.356 306.845 137.166 380.06 37.0331 203.204 -50.9849 347.879 -355.029 PRESSAVG: 47818000 63.9347 -52.0713 2.93966 -52.0713 -48.9659 24.6275 2.93966 24.6275 29.6669 GPRESSAVG: 47818000 63.1961 -51.8652 2.17553 -53.1762 -46.4995 25.6827 3.01296 24.6642 30.6451 TIMING: 47818000 CPU: 58178.8, 0.00848802/step Wall: 58178.8, 0.00848802/step, 5.14469 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47818000 1886.3905 10530.4456 6886.9868 85.3542 -67668.0712 -571.4378 0.0000 0.0000 21748.5980 -27101.7339 307.3404 -48850.3318 -26940.0247 310.3221 -238.8173 -224.7840 311321.4575 14.8786 15.7806 PRESSURE: 47818500 -120.318 -199.863 454.123 -199.863 -259.829 -69.1875 454.123 -69.1875 -54.1815 GPRESSURE: 47818500 -79.3011 -248.779 587.7 -178.516 -282.874 -100.188 436.167 -169.647 11.3162 PRESSAVG: 47818500 -24.6095 -1.64217 -23.04 -1.64217 50.0755 -6.07237 -23.04 -6.07237 10.2223 GPRESSAVG: 47818500 -26.8751 -2.2613 -23.0905 -1.43577 49.4824 -6.80544 -23.5227 -6.99668 11.8369 TIMING: 47818500 CPU: 58183, 0.00840908/step Wall: 58183, 0.00840908/step, 5.09567 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47818500 1923.1831 10403.5894 6898.3496 79.3444 -67567.2124 -707.4438 0.0000 0.0000 21857.0411 -27113.1487 308.8729 -48970.1898 -26942.3581 310.0267 -144.7763 -116.9529 311517.2402 11.8961 11.4814 PRESSURE: 47819000 -303.825 -255.192 -458.903 -255.192 -298.119 -182.016 -458.903 -182.016 -507.038 GPRESSURE: 47819000 -180.865 -286.528 -339.578 -83.8084 -415.22 -184.223 -488.057 -350.882 -452.059 PRESSAVG: 47819000 48.7697 -54.4368 3.6035 -54.4368 -51.6412 -62.5996 3.6035 -62.5996 10.4304 GPRESSAVG: 47819000 48.1523 -53.8665 4.73577 -54.3309 -52.8037 -63.8585 4.44699 -60.931 11.1872 TIMING: 47819000 CPU: 58187.2, 0.0083849/step Wall: 58187.2, 0.00838489/step, 5.07985 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47819000 1865.1673 10285.1899 6907.5217 77.3017 -67811.6070 -575.6482 0.0000 0.0000 22008.0202 -27244.0544 311.0064 -49252.0746 -27069.4633 310.3151 -369.6606 -349.3813 313000.8238 2.5196 2.1786 PRESSURE: 47819500 -448.97 -265.96 467.29 -265.96 -589.327 -625.697 467.29 -625.697 -404.168 GPRESSURE: 47819500 -409.164 -284.96 440.374 -312.534 -478.662 -641.297 318.422 -532.667 -448.892 PRESSAVG: 47819500 -28.0647 -50.1599 23.3313 -50.1599 78.1398 -116.708 23.3313 -116.708 -16.2217 GPRESSAVG: 47819500 -27.2016 -50.078 22.9894 -49.5056 78.6523 -114.636 22.304 -116.929 -15.4812 TIMING: 47819500 CPU: 58191.4, 0.008417/step Wall: 58191.4, 0.008417/step, 5.09813 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47819500 1936.9019 10427.9133 6847.4234 67.5721 -67935.8656 -457.9483 0.0000 0.0000 21851.1212 -27262.8820 308.7892 -49114.0031 -27093.8020 309.8495 -480.8216 -445.5727 312117.9226 11.2844 11.9899 LDB: ============= START OF LOAD BALANCING ============== 58193.6 LDB: ============== END OF LOAD BALANCING =============== 58193.6 LDB: =============== DONE WITH MIGRATION ================ 58193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58194 LDB: Largest compute 952 load 0.044062 is 14.9% of average load 0.296027 LDB: Average compute 0.010169 is 3.4% of average load 0.296027 LDB: TIME 58194 LOAD: AVG 0.296027 MAX 0.323376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58194 LOAD: AVG 0.296027 MAX 0.323376 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58194 LOAD: AVG 0.296027 MAX 0.312099 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58194 LDB: =============== DONE WITH MIGRATION ================ 58194 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47820000 WRITING COORDINATES TO RESTART FILE AT STEP 47820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47820000 -140.298 162.4 400.953 162.4 -284.037 34.7582 400.953 34.7582 -5.70837 GPRESSURE: 47820000 13.7011 299.306 344.177 -72.041 -205.716 50.542 368.221 -66.2833 -171.528 PRESSAVG: 47820000 27.8328 -66.9407 -12.2102 -66.9407 -14.1712 -37.4593 -12.2102 -37.4593 9.78315 GPRESSAVG: 47820000 26.3734 -68.4262 -9.67976 -69.2958 -13.5534 -35.5489 -12.966 -36.773 7.68478 TIMING: 47820000 CPU: 58195.6, 0.00845317/step Wall: 58195.6, 0.00845316/step, 5.11886 hours remaining, 3852.328125 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: 47820000 1854.8080 10418.6948 6914.6651 75.3629 -67769.2566 -503.7693 0.0000 0.0000 21962.0324 -27047.4628 310.3566 -49009.4952 -26871.0924 310.0148 -143.3475 -121.1810 311831.0749 7.8149 6.8349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47820000 PRESSURE: 47820500 -14.6853 6.62399 -346.834 6.62399 91.9227 -201.6 -346.834 -201.6 -46.7603 GPRESSURE: 47820500 -48.0865 -23.3895 -338.147 -19.7535 217.223 -189.531 -511.521 -269.928 -25.9248 PRESSAVG: 47820500 51.21 -67.8192 -34.1647 -67.8192 -35.7095 -34.2987 -34.1647 -34.2987 -4.37295 GPRESSAVG: 47820500 51.1394 -68.2379 -35.1387 -65.9081 -36.9939 -34.4998 -33.5153 -34.479 -3.74056 TIMING: 47820500 CPU: 58199.9, 0.00844745/step Wall: 58199.9, 0.00844745/step, 5.11423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47820500 1865.2825 10381.7913 6850.8580 77.0499 -67636.2867 -637.8555 0.0000 0.0000 21844.3051 -27254.8552 308.6929 -49099.1603 -27080.7841 310.9441 10.1590 47.7372 311685.2177 3.7092 3.4683 PRESSURE: 47821000 -649.754 99.4866 -362.686 99.4866 -85.0416 -234.848 -362.686 -234.848 -89.9441 GPRESSURE: 47821000 -585.739 -3.97376 -259.689 207.036 -111.668 -252.735 -483.916 -340.212 -68.2965 PRESSAVG: 47821000 -46.6912 -25.1759 -38.0105 -25.1759 58.0861 47.7347 -38.0105 47.7347 11.6881 GPRESSAVG: 47821000 -46.3441 -25.7271 -38.298 -25.4393 57.5746 51.1256 -40.5058 47.5367 11.5859 TIMING: 47821000 CPU: 58204.1, 0.00841611/step Wall: 58204.1, 0.00841611/step, 5.09408 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47821000 1837.8154 10454.3405 6883.1892 85.0371 -67801.5366 -530.4115 0.0000 0.0000 21805.3578 -27266.2081 308.1425 -49071.5659 -27104.7601 310.3520 -274.9132 -255.2345 311445.3301 7.6944 7.6054 LDB: ============= START OF LOAD BALANCING ============== 58207.1 LDB: ============== END OF LOAD BALANCING =============== 58207.1 LDB: =============== DONE WITH MIGRATION ================ 58207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58207.5 LDB: Largest compute 952 load 0.044257 is 14.9% of average load 0.296727 LDB: Average compute 0.010172 is 3.4% of average load 0.296727 LDB: TIME 58207.5 LOAD: AVG 0.296727 MAX 0.321179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58207.5 LOAD: AVG 0.296727 MAX 0.321179 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58207.5 LOAD: AVG 0.296727 MAX 0.312852 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58207.5 LDB: =============== DONE WITH MIGRATION ================ 58207.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47821500 -29.7847 140.205 -39.7665 140.205 8.144 -101.566 -39.7665 -101.566 543.182 GPRESSURE: 47821500 -159.695 173.483 -142.995 -9.69968 195.596 -98.7045 -71.2583 55.5853 481.427 PRESSAVG: 47821500 -37.8708 -6.41638 10.505 -6.41638 -60.839 10.203 10.505 10.203 -23.1788 GPRESSAVG: 47821500 -37.2146 -7.09194 10.9383 -7.3413 -58.0481 8.69689 13.3928 11.3919 -22.3151 TIMING: 47821500 CPU: 58208.3, 0.00844613/step Wall: 58208.3, 0.00844613/step, 5.11108 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47821500 1832.0566 10300.6712 6842.8938 77.2407 -67753.3833 -608.3772 0.0000 0.0000 21868.7840 -27440.1141 309.0388 -49308.8981 -27269.2298 308.8209 173.8472 172.4424 311852.8523 -40.6295 -39.1926 PRESSURE: 47822000 -10.3417 179.001 106.542 179.001 76.3402 -169.827 106.542 -169.827 37.8969 GPRESSURE: 47822000 196.819 87.1008 3.80625 265.976 -0.388395 -195.133 -130.31 -256.471 -59.7597 PRESSAVG: 47822000 47.6294 -40.6525 -61.577 -40.6525 -22.6264 44.3201 -61.577 44.3201 27.8484 GPRESSAVG: 47822000 46.9437 -41.5548 -61.1806 -38.7822 -23.0476 45.5986 -64.8401 44.3678 28.3541 TIMING: 47822000 CPU: 58212.5, 0.00839944/step Wall: 58212.5, 0.00839943/step, 5.08166 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47822000 1819.2290 10357.1470 6885.0258 73.0001 -67934.8951 -583.2475 0.0000 0.0000 21760.9209 -27622.8199 307.5146 -49383.7408 -27444.7278 308.1862 34.6318 45.5570 311421.3638 17.6171 17.4167 PRESSURE: 47822500 -84.2478 -201.243 194.685 -201.243 -7.98171 -145.021 194.685 -145.021 -473.763 GPRESSURE: 47822500 34.3265 -11.1558 273.597 -376.662 -144.928 -95.9339 -101.904 -244.291 -438.94 PRESSAVG: 47822500 -11.3479 -54.278 -42.585 -54.278 3.13164 -6.64312 -42.585 -6.64312 -17.474 GPRESSAVG: 47822500 -12.1903 -54.2102 -43.0428 -55.4676 2.6305 -4.55664 -42.7534 -6.23294 -16.7758 TIMING: 47822500 CPU: 58216.7, 0.00845949/step Wall: 58216.7, 0.00845949/step, 5.11682 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47822500 1850.2584 10258.2711 6868.6084 77.9937 -68003.9496 -462.1416 0.0000 0.0000 21948.9091 -27462.0504 310.1711 -49410.9596 -27296.7900 307.9610 -188.6641 -183.1804 311637.8982 -8.5634 -8.7785 LDB: ============= START OF LOAD BALANCING ============== 58220.6 LDB: ============== END OF LOAD BALANCING =============== 58220.6 LDB: =============== DONE WITH MIGRATION ================ 58220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58221 LDB: Largest compute 2936 load 0.043514 is 14.7% of average load 0.296757 LDB: Average compute 0.010211 is 3.4% of average load 0.296757 LDB: TIME 58221 LOAD: AVG 0.296757 MAX 0.318617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58221 LOAD: AVG 0.296757 MAX 0.318617 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58221 LOAD: AVG 0.296757 MAX 0.312858 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58221 LDB: =============== DONE WITH MIGRATION ================ 58221 Info: useSync: 1 useProxySync: 0 PRESSURE: 47823000 411.161 -259.311 99.2462 -259.311 471.499 219.916 99.2462 219.916 -605.946 GPRESSURE: 47823000 486.17 -303.521 224.965 -140.094 331.723 -7.06301 106.695 58.7264 -566.585 PRESSAVG: 47823000 -9.73353 -45.5071 31.8158 -45.5071 -9.46978 12.3877 31.8158 12.3877 -5.987 GPRESSAVG: 47823000 -8.94572 -47.8756 29.3739 -47.1667 -10.0073 13.2484 32.345 11.2208 -7.61381 TIMING: 47823000 CPU: 58221, 0.00845385/step Wall: 58221, 0.00845385/step, 5.11223 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47823000 1875.2407 10360.3271 6878.7361 84.0460 -68051.9192 -338.3807 0.0000 0.0000 21931.1780 -27260.7721 309.9205 -49191.9501 -27084.3675 309.7310 92.2379 83.7695 311805.7718 -8.3968 -8.8556 PRESSURE: 47823500 144.489 -125.012 -338.671 -125.012 37.9881 -224.345 -338.671 -224.345 -132.86 GPRESSURE: 47823500 172.166 -117.797 -270.935 133.652 177.115 -212.26 -379.697 -175.811 -222.337 PRESSAVG: 47823500 37.1095 -70.0495 -13.7114 -70.0495 11.6737 13.4801 -13.7114 13.4801 8.68085 GPRESSAVG: 47823500 36.9305 -69.742 -13.1177 -71.9394 12.0305 12.0939 -12.2423 15.3553 7.69267 TIMING: 47823500 CPU: 58225.2, 0.00843815/step Wall: 58225.2, 0.00843815/step, 5.10157 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47823500 1878.0508 10256.0103 6824.0216 79.8253 -67984.5371 -451.5738 0.0000 0.0000 22012.4785 -27385.7245 311.0694 -49398.2029 -27217.0971 309.3409 16.5391 42.3143 311652.7620 19.1547 18.8846 PRESSURE: 47824000 -571.276 -167.959 16.8704 -167.959 -107.409 99.3435 16.8704 99.3435 104.026 GPRESSURE: 47824000 -485.689 -156.983 150.46 -119.695 -191.125 -23.3843 58.1805 -74.1439 159.399 PRESSAVG: 47824000 24.6522 -61.3266 -13.5984 -61.3266 -41.9093 -30.3115 -13.5984 -30.3115 -27.6629 GPRESSAVG: 47824000 25.4102 -59.0767 -12.2601 -58.6419 -40.6122 -30.7183 -13.286 -29.6097 -27.8691 TIMING: 47824000 CPU: 58229.4, 0.00850042/step Wall: 58229.4, 0.00850042/step, 5.13803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47824000 1825.1326 10314.5101 6880.7428 86.7805 -67722.1840 -563.9546 0.0000 0.0000 21838.9285 -27340.0441 308.6169 -49178.9726 -27173.6738 309.9516 -191.5533 -172.4716 311669.7256 -14.9733 -14.3571 LDB: ============= START OF LOAD BALANCING ============== 58234.2 LDB: ============== END OF LOAD BALANCING =============== 58234.2 LDB: =============== DONE WITH MIGRATION ================ 58234.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58234.5 LDB: Largest compute 754 load 0.043845 is 14.6% of average load 0.299480 LDB: Average compute 0.010227 is 3.4% of average load 0.299480 LDB: TIME 58234.5 LOAD: AVG 0.29948 MAX 0.326864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58234.5 LOAD: AVG 0.29948 MAX 0.326864 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58234.5 LOAD: AVG 0.29948 MAX 0.315805 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58234.5 LDB: =============== DONE WITH MIGRATION ================ 58234.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47824500 372.698 -31.6949 -104.066 -31.6949 -161.691 -639.461 -104.066 -639.461 -343.8 GPRESSURE: 47824500 442.208 -85.2057 -20.2182 -13.8279 -264.821 -446.977 -46.509 -365.974 -245.73 PRESSAVG: 47824500 8.73603 7.53811 19.5551 7.53811 -5.92029 2.34447 19.5551 2.34447 15.006 GPRESSAVG: 47824500 9.44366 5.80294 18.4873 8.1687 -5.3063 2.87733 22.1891 0.642613 17.1073 TIMING: 47824500 CPU: 58233.7, 0.00848316/step Wall: 58233.7, 0.00848316/step, 5.12642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47824500 1848.1516 10272.8008 6902.7698 87.7827 -67799.2928 -576.6520 0.0000 0.0000 22133.3891 -27131.0509 312.7781 -49264.4400 -26952.5576 310.6542 -44.2642 -22.7812 311243.8971 5.9406 7.0816 WRITING COORDINATES TO DCD FILE AT STEP 47825000 WRITING COORDINATES TO RESTART FILE AT STEP 47825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47825000 -31.977 -3.70233 -116.712 -3.70233 326.763 427.037 -116.712 427.037 32.0456 GPRESSURE: 47825000 -34.3666 83.0609 104.656 76.6283 310.574 383.195 -74.54 228.834 103.995 PRESSAVG: 47825000 -24.8301 48.8935 21.534 48.8935 -23.1732 -36.4509 21.534 -36.4509 3.2542 GPRESSAVG: 47825000 -26.938 50.3104 21.28 46.6633 -24.2988 -34.6229 21.2557 -36.4771 5.63636 TIMING: 47825000 CPU: 58237.9, 0.0084826/step Wall: 58237.9, 0.0084826/step, 5.1249 hours remaining, 3852.328125 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: 47825000 1843.7797 10310.6333 6908.6195 87.2814 -67905.8464 -466.3214 0.0000 0.0000 22136.8662 -27084.9877 312.8272 -49221.8539 -26912.8315 310.0424 108.9437 126.7342 312464.8167 -14.9163 -15.2001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47825000 PRESSURE: 47825500 47.7908 53.5608 -440.489 53.5608 696.619 -2.42949 -440.489 -2.42949 220.648 GPRESSURE: 47825500 268.462 93.0407 -493.929 152.984 710.651 -131.796 -441.031 69.9825 86.9979 PRESSAVG: 47825500 -58.2245 -0.133231 5.35415 -0.133231 2.95411 18.9561 5.35415 18.9561 -19.5612 GPRESSAVG: 47825500 -57.1897 -0.749172 4.91828 0.0829167 2.62889 16.9835 5.32658 20.7972 -20.9357 TIMING: 47825500 CPU: 58242.2, 0.00853821/step Wall: 58242.2, 0.0085382/step, 5.15731 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47825500 1882.4404 10274.6984 6867.2744 81.2887 -68257.2113 -313.8607 0.0000 0.0000 22090.3254 -27375.0446 312.1695 -49465.3700 -27205.3117 310.6204 321.6862 355.3704 310527.5994 -24.9439 -25.1655 LDB: ============= START OF LOAD BALANCING ============== 58247.8 LDB: ============== END OF LOAD BALANCING =============== 58247.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58247.8 LDB: ============= START OF LOAD BALANCING ============== 58248.1 LDB: Largest compute 754 load 0.041921 is 14.0% of average load 0.299234 LDB: Average compute 0.010225 is 3.4% of average load 0.299234 LDB: TIME 58248.1 LOAD: AVG 0.299234 MAX 0.327722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58248.1 LOAD: AVG 0.299234 MAX 0.327722 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58248.1 LOAD: AVG 0.299234 MAX 0.315533 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58248.1 LDB: =============== DONE WITH MIGRATION ================ 58248.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47826000 -906.245 -361.287 180.955 -361.287 23.0565 -117.871 180.955 -117.871 81.7093 GPRESSURE: 47826000 -884.248 -90.8025 67.324 -310.674 76.0978 20.9978 169.047 -122.018 101.899 PRESSAVG: 47826000 -15.5847 7.857 -40.1912 7.857 33.3175 59.1811 -40.1912 59.1811 -12.7784 GPRESSAVG: 47826000 -15.3874 7.55738 -38.3685 9.01854 34.1678 60.2035 -40.8839 58.3013 -12.465 TIMING: 47826000 CPU: 58246.4, 0.00849871/step Wall: 58246.4, 0.00849871/step, 5.13228 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47826000 1841.5108 10324.8062 6828.2724 81.6459 -67874.0282 -568.6540 0.0000 0.0000 21873.9475 -27492.4995 309.1118 -49366.4470 -27338.6133 309.7771 -267.1596 -235.4171 310521.2550 1.6515 2.1051 PRESSURE: 47826500 -135.193 -93.5481 99.7537 -93.5481 284.981 99.5332 99.7537 99.5332 602.257 GPRESSURE: 47826500 69.1216 -29.1525 64.1448 -186.249 185.354 116.243 198.267 110.44 542.117 PRESSAVG: 47826500 6.39441 -51.3467 -39.5814 -51.3467 -23.3042 -6.15317 -39.5814 -6.15317 34.2113 GPRESSAVG: 47826500 6.23671 -50.9956 -39.6095 -51.9044 -21.0958 -6.65098 -41.1375 -4.75043 33.377 TIMING: 47826500 CPU: 58250.7, 0.00851624/step Wall: 58250.7, 0.00851624/step, 5.14168 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47826500 1806.3239 10377.4118 6890.4182 76.9662 -68121.8834 -348.3558 0.0000 0.0000 21797.1685 -27521.9506 308.0268 -49319.1190 -27349.5583 309.5874 250.6816 265.5308 309453.4791 5.7672 6.1726 PRESSURE: 47827000 88.6374 20.6155 -133.396 20.6155 -177.526 2.47431 -133.396 2.47431 -66.8104 GPRESSURE: 47827000 -27.1488 -104.519 -268.797 210.101 -70.2829 226.17 -241.24 -151.862 -57.1821 PRESSAVG: 47827000 52.2579 65.1587 -30.6249 65.1587 21.4218 11.387 -30.6249 11.387 27.3214 GPRESSAVG: 47827000 50.7803 64.8689 -29.68 63.0734 21.2034 11.096 -29.8498 11.7792 27.1023 TIMING: 47827000 CPU: 58254.9, 0.00847214/step Wall: 58254.9, 0.00847214/step, 5.11388 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47827000 1863.8490 10339.3775 6932.4831 89.0020 -68088.9131 -585.3870 0.0000 0.0000 21899.6839 -27549.9046 309.4755 -49449.5885 -27372.9310 309.1881 -51.8998 -51.5380 311080.1960 33.6670 33.0287 PRESSURE: 47827500 -278.595 -68.1047 451.2 -68.1047 286.129 -77.2347 451.2 -77.2347 -70.221 GPRESSURE: 47827500 -200.36 -45.7252 411.655 -319.02 332.86 113.727 388.178 28.7059 -121.266 PRESSAVG: 47827500 -52.4568 75.4111 -16.6044 75.4111 108.617 43.4451 -16.6044 43.4451 -22.0829 GPRESSAVG: 47827500 -53.7101 75.5641 -15.849 76.5477 108.432 41.8513 -15.6509 44.266 -21.5331 TIMING: 47827500 CPU: 58259.2, 0.00848762/step Wall: 58259.2, 0.00848762/step, 5.12204 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47827500 1877.8764 10371.4851 6816.5783 85.3630 -67789.5736 -595.6387 0.0000 0.0000 22050.8562 -27183.0531 311.6118 -49233.9093 -27008.2352 311.3322 -20.8958 3.7450 310855.7335 11.3590 11.0628 LDB: ============= START OF LOAD BALANCING ============== 58261.4 LDB: ============== END OF LOAD BALANCING =============== 58261.4 LDB: =============== DONE WITH MIGRATION ================ 58261.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58261.7 LDB: Largest compute 754 load 0.042822 is 14.4% of average load 0.298259 LDB: Average compute 0.010207 is 3.4% of average load 0.298259 LDB: TIME 58261.7 LOAD: AVG 0.298259 MAX 0.328041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58261.7 LOAD: AVG 0.298259 MAX 0.328041 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58261.7 LOAD: AVG 0.298259 MAX 0.3142 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58261.7 LDB: =============== DONE WITH MIGRATION ================ 58261.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47828000 197.212 -39.9529 4.36198 -39.9529 -403.419 -44.099 4.36198 -44.099 -39.521 GPRESSURE: 47828000 267.275 28.8012 -59.6142 -174.218 -385.504 129.507 136.802 -265.289 -39.8274 PRESSAVG: 47828000 1.60912 3.03927 -10.1283 3.03927 -23.1263 54.0821 -10.1283 54.0821 33.8435 GPRESSAVG: 47828000 2.07099 2.61332 -9.66591 2.08744 -22.5479 57.1536 -8.85647 52.6381 35.3643 TIMING: 47828000 CPU: 58263.4, 0.00853335/step Wall: 58263.4, 0.00853335/step, 5.14845 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47828000 1870.8717 10377.8341 6858.0104 85.9466 -67772.8735 -576.7136 0.0000 0.0000 21779.1630 -27377.7613 307.7723 -49156.9243 -27209.3906 310.9237 -81.9093 -52.6852 311347.0084 4.1088 4.9625 PRESSURE: 47828500 391.885 36.0845 13.6331 36.0845 183.584 294.7 13.6331 294.7 9.16734 GPRESSURE: 47828500 351.342 176.104 -59.3021 256.356 181.804 220.436 20.155 229.953 96.4867 PRESSAVG: 47828500 12.6537 59.564 15.7369 59.564 33.9245 64.6285 15.7369 64.6285 -4.00077 GPRESSAVG: 47828500 12.3351 59.0934 16.4357 60.9763 33.7494 63.6994 16.8689 66.4421 -4.55562 TIMING: 47828500 CPU: 58267.7, 0.0084999/step Wall: 58267.7, 0.0084999/step, 5.12709 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47828500 1820.9255 10389.5391 6859.2066 73.8017 -67934.9457 -456.4805 0.0000 0.0000 21826.7579 -27421.1956 308.4449 -49247.9535 -27251.9715 309.3503 194.8789 209.8774 310808.9936 14.1925 13.8429 PRESSURE: 47829000 -19.1686 587.544 -441.685 587.544 -470.172 210.364 -441.685 210.364 -350.948 GPRESSURE: 47829000 -123.78 282.174 -340.769 465.231 -294.911 181.776 -312.513 195.186 -297.048 PRESSAVG: 47829000 -28.3297 117.792 32.3522 117.792 -17.5052 40.6118 32.3522 40.6118 -12.9047 GPRESSAVG: 47829000 -30.1477 116.692 33.2989 116.209 -18.9593 39.1834 32.88 41.2412 -13.2952 TIMING: 47829000 CPU: 58271.9, 0.00843783/step Wall: 58271.9, 0.00843783/step, 5.08848 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47829000 1890.6745 10236.7291 6875.3874 75.5747 -67668.9499 -627.3286 0.0000 0.0000 21855.1710 -27362.7418 308.8465 -49217.9128 -27196.3737 309.2982 -280.0961 -238.5796 310959.7216 -19.5799 -20.8007 LDB: ============= START OF LOAD BALANCING ============== 58275 LDB: ============== END OF LOAD BALANCING =============== 58275 LDB: =============== DONE WITH MIGRATION ================ 58275 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58275.3 LDB: Largest compute 952 load 0.044132 is 14.7% of average load 0.299234 LDB: Average compute 0.010231 is 3.4% of average load 0.299234 LDB: TIME 58275.3 LOAD: AVG 0.299234 MAX 0.326384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58275.3 LOAD: AVG 0.299234 MAX 0.326384 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58275.3 LOAD: AVG 0.299234 MAX 0.315036 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58275.3 LDB: =============== DONE WITH MIGRATION ================ 58275.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47829500 -454.074 273.447 -285.607 273.447 -282.939 28.961 -285.607 28.961 -20.3018 GPRESSURE: 47829500 -455.111 176.77 -261.114 321.988 -269.672 -119.645 -229.515 193.886 -32.9879 PRESSAVG: 47829500 -26.8449 98.0763 -35.0501 98.0763 2.91276 39.8659 -35.0501 39.8659 5.8431 GPRESSAVG: 47829500 -27.1327 97.6176 -36.5678 95.5611 3.32504 41.5827 -36.7667 38.5221 6.25093 TIMING: 47829500 CPU: 58276.1, 0.0084952/step Wall: 58276.1, 0.0084952/step, 5.1219 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47829500 1850.7925 10358.3309 6961.7428 86.0071 -67665.4091 -496.4293 0.0000 0.0000 21954.5884 -26950.3767 310.2514 -48904.9651 -26780.6096 310.1006 -252.4385 -252.5904 311528.7794 -6.0297 -5.8522 WRITING COORDINATES TO DCD FILE AT STEP 47830000 WRITING COORDINATES TO RESTART FILE AT STEP 47830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47830000 -278.328 -126.339 6.60291 -126.339 339.552 281.947 6.60291 281.947 -472.791 GPRESSURE: 47830000 -265.831 -40.9814 -24.376 66.7472 281.108 243.331 5.58281 268.573 -379.791 PRESSAVG: 47830000 -1.37467 34.3053 -38.5999 34.3053 -14.8133 52.7341 -38.5999 52.7341 -33.9282 GPRESSAVG: 47830000 -1.10493 34.379 -40.9117 36.7697 -15.9068 52.2197 -38.6389 54.1887 -35.0201 TIMING: 47830000 CPU: 58280.4, 0.00849488/step Wall: 58280.4, 0.00849488/step, 5.12053 hours remaining, 3852.328125 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: 47830000 1860.8027 10463.5184 6861.9706 84.2019 -67570.9800 -729.1909 0.0000 0.0000 21772.9428 -27256.7345 307.6844 -49029.6773 -27090.6325 310.4856 -137.1889 -121.5049 310832.4989 -16.7054 -17.3439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47830000 PRESSURE: 47830500 -586.833 -137.113 130.584 -137.113 438.935 449.357 130.584 449.357 -110.592 GPRESSURE: 47830500 -503.067 -130.555 242.518 -194.07 307.079 399.559 55.2456 296.628 -71.9154 PRESSAVG: 47830500 -49.1112 -41.0711 2.26622 -41.0711 36.1241 -21.8926 2.26622 -21.8926 18.3278 GPRESSAVG: 47830500 -49.5277 -41.4568 4.77179 -41.1483 36.0944 -21.0273 0.301128 -20.0301 17.7923 TIMING: 47830500 CPU: 58284.7, 0.00854803/step Wall: 58284.7, 0.00854803/step, 5.15138 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47830500 1857.8828 10336.0176 6920.2479 76.7104 -67567.0401 -618.7499 0.0000 0.0000 21843.4599 -27151.4714 308.6810 -48994.9313 -26977.3833 309.1325 -86.1634 -89.3012 310901.4054 1.7802 1.4530 LDB: ============= START OF LOAD BALANCING ============== 58288.6 LDB: ============== END OF LOAD BALANCING =============== 58288.6 LDB: =============== DONE WITH MIGRATION ================ 58288.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58289 LDB: Largest compute 952 load 0.044913 is 15.0% of average load 0.299299 LDB: Average compute 0.010206 is 3.4% of average load 0.299299 LDB: TIME 58289 LOAD: AVG 0.299299 MAX 0.324536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58289 LOAD: AVG 0.299299 MAX 0.324536 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58289 LOAD: AVG 0.299299 MAX 0.315008 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58289 LDB: =============== DONE WITH MIGRATION ================ 58289 Info: useSync: 1 useProxySync: 0 PRESSURE: 47831000 -317.328 -43.3974 44.5242 -43.3974 -192.328 204.047 44.5242 204.047 562.486 GPRESSURE: 47831000 -369.015 -155.689 -140.012 -155.223 -145.964 42.3049 49.2535 255.252 664.913 PRESSAVG: 47831000 -66.5597 22.7808 26.6048 22.7808 15.7156 60.0461 26.6048 60.0461 -20.6409 GPRESSAVG: 47831000 -67.0569 23.1693 24.3305 20.897 17.021 58.5172 26.3985 61.5692 -19 TIMING: 47831000 CPU: 58289, 0.00858347/step Wall: 58289, 0.00858346/step, 5.17154 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47831000 1851.7926 10395.9666 6849.0670 95.1192 -67478.8557 -619.4815 0.0000 0.0000 21978.5253 -26927.8665 310.5896 -48906.3918 -26765.6422 310.7681 17.6101 49.9779 310640.0030 -23.8283 -23.0120 PRESSURE: 47831500 335.63 139.705 -308.937 139.705 170.758 440.562 -308.937 440.562 -357.675 GPRESSURE: 47831500 35.948 254.059 -246.147 157.244 434.724 386.14 -277.767 429.803 -281.183 PRESSAVG: 47831500 -48.5868 9.07309 18.8482 9.07309 37.5997 65.7011 18.8482 65.7011 -17.2681 GPRESSAVG: 47831500 -47.3195 8.96665 20.3336 9.68708 37.9746 67.4424 18.9619 63.6032 -16.8523 TIMING: 47831500 CPU: 58293.2, 0.00850549/step Wall: 58293.2, 0.00850549/step, 5.12338 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47831500 1876.6480 10354.8908 6892.9543 96.3616 -67621.9946 -786.1205 0.0000 0.0000 22191.4168 -26995.8436 313.5981 -49187.2604 -26828.2927 310.6807 49.5712 63.1631 310505.3964 -9.4184 -8.7324 PRESSURE: 47832000 -301.243 -195.602 -128.439 -195.602 -166.212 -127.819 -128.439 -127.819 63.6675 GPRESSURE: 47832000 -409.777 -186.921 -77.536 3.48318 -16.861 70.0516 -129.18 -219.015 81.5507 PRESSAVG: 47832000 26.6667 113.128 27.7893 113.128 5.26497 90.0856 27.7893 90.0856 13.1699 GPRESSAVG: 47832000 27.9643 112.558 25.9664 113.482 5.99799 91.1402 28.7279 92.3746 11.3294 TIMING: 47832000 CPU: 58297.4, 0.00846717/step Wall: 58297.4, 0.00846717/step, 5.09912 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47832000 1869.7292 10398.0274 6916.1222 83.2636 -67476.8835 -664.4310 0.0000 0.0000 21944.8117 -26929.3604 310.1132 -48874.1721 -26770.2592 311.4589 -134.5960 -115.0292 311468.9904 15.0338 15.0972 LDB: ============= START OF LOAD BALANCING ============== 58302.2 LDB: ============== END OF LOAD BALANCING =============== 58302.2 LDB: =============== DONE WITH MIGRATION ================ 58302.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58302.5 LDB: Largest compute 952 load 0.043776 is 14.7% of average load 0.297910 LDB: Average compute 0.010200 is 3.4% of average load 0.297910 LDB: TIME 58302.6 LOAD: AVG 0.29791 MAX 0.321758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58302.6 LOAD: AVG 0.29791 MAX 0.321758 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58302.6 LOAD: AVG 0.29791 MAX 0.313808 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58302.6 LDB: =============== DONE WITH MIGRATION ================ 58302.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47832500 -672.553 144.764 -216.817 144.764 -597.114 -75.7627 -216.817 -75.7627 -721.489 GPRESSURE: 47832500 -552.579 -30.4075 -205.875 139.199 -673.513 -106.581 -366.747 -84.0198 -707.164 PRESSAVG: 47832500 -20.853 67.84 2.42674 67.84 37.3698 49.0482 2.42674 49.0482 4.09466 GPRESSAVG: 47832500 -20.5755 68.9436 0.489472 67.5451 37.2326 49.9097 5.40879 46.8287 2.05553 TIMING: 47832500 CPU: 58301.7, 0.0084674/step Wall: 58301.7, 0.0084674/step, 5.09808 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47832500 1881.5098 10218.5494 6929.6363 75.9481 -67360.5438 -799.8386 0.0000 0.0000 21999.9790 -27054.7597 310.8928 -49054.7388 -26882.5954 311.6800 -663.7187 -644.4186 313213.7844 6.8705 6.2375 PRESSURE: 47833000 9.01403 -234.275 400.549 -234.275 502.194 -206.857 400.549 -206.857 200.578 GPRESSURE: 47833000 6.45969 -136.793 364.909 -23.4068 544.098 -235.903 133.964 -136.503 168.71 PRESSAVG: 47833000 84.2988 104.429 -6.99278 104.429 -7.64685 15.5255 -6.99278 15.5255 -9.31952 GPRESSAVG: 47833000 84.5086 102.185 -8.79802 105.497 -7.27123 15.4377 -7.29616 16.3752 -9.45783 TIMING: 47833000 CPU: 58305.9, 0.00852257/step Wall: 58305.9, 0.00852257/step, 5.13012 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47833000 1834.5860 10329.4027 6871.0946 96.8149 -67763.8243 -703.7926 0.0000 0.0000 22023.1553 -27312.5635 311.2203 -49335.7188 -27140.4207 310.7980 237.2620 239.7559 311379.7826 22.4441 22.5932 PRESSURE: 47833500 -306.841 -198.492 368.738 -198.492 -500.925 191.166 368.738 191.166 591.945 GPRESSURE: 47833500 -191.23 -251.745 300.179 -205.428 -475.291 318.188 428.247 362.432 567.406 PRESSAVG: 47833500 -7.27922 35.9275 -4.10615 35.9275 24.9724 23.2783 -4.10615 23.2783 13.0194 GPRESSAVG: 47833500 -8.85996 37.8068 -2.39066 35.9882 27.0716 22.7091 -5.63092 25.6559 12.6027 TIMING: 47833500 CPU: 58310.2, 0.00849083/step Wall: 58310.2, 0.00849083/step, 5.10983 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47833500 1849.4517 10385.8458 6884.3216 93.8608 -67607.9489 -689.2355 0.0000 0.0000 22115.3571 -26968.3474 312.5233 -49083.7045 -26790.9211 310.5359 -71.9406 -33.0383 311335.5029 10.2375 10.2714 LDB: ============= START OF LOAD BALANCING ============== 58315.8 LDB: ============== END OF LOAD BALANCING =============== 58315.8 LDB: =============== DONE WITH MIGRATION ================ 58315.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58316.2 LDB: Largest compute 952 load 0.043427 is 14.6% of average load 0.297108 LDB: Average compute 0.010208 is 3.4% of average load 0.297108 LDB: TIME 58316.2 LOAD: AVG 0.297108 MAX 0.324723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58316.2 LOAD: AVG 0.297108 MAX 0.324723 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58316.2 LOAD: AVG 0.297108 MAX 0.311989 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58316.2 LDB: =============== DONE WITH MIGRATION ================ 58316.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47834000 -597.751 -172.578 -101.803 -172.578 -68.9633 -418.669 -101.803 -418.669 991.662 GPRESSURE: 47834000 -572.345 -236.853 -50.1672 -193.546 209.563 -235.608 -2.60475 -440.701 769.813 PRESSAVG: 47834000 41.5989 54.6975 -27.0168 54.6975 -4.17036 -2.19503 -27.0168 -2.19503 16.4427 GPRESSAVG: 47834000 40.9316 55.7149 -26.6763 54.1609 -4.59778 -1.44975 -26.409 -4.80291 17.4924 TIMING: 47834000 CPU: 58314.4, 0.00851432/step Wall: 58314.4, 0.00851432/step, 5.12279 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47834000 1870.5018 10235.6065 6822.0871 86.1209 -67622.6595 -651.2083 0.0000 0.0000 22059.2747 -27200.2769 311.7307 -49259.5516 -27021.5592 311.2053 108.3159 135.6769 311391.2389 17.9571 17.9420 PRESSURE: 47834500 282.622 24.2184 -191.065 24.2184 210.494 -143.775 -191.065 -143.775 -160.92 GPRESSURE: 47834500 342.273 -124.882 -41.5809 -275.64 124.605 -85.4138 -206.039 -175.782 -131.63 PRESSAVG: 47834500 24.8041 10.137 19.2709 10.137 -29.7732 28.4165 19.2709 28.4165 -23.7597 GPRESSAVG: 47834500 27.0645 10.0222 18.7592 11.6064 -30.6898 25.3654 18.9085 30.3589 -21.2743 TIMING: 47834500 CPU: 58318.7, 0.0084993/step Wall: 58318.7, 0.0084993/step, 5.11257 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47834500 1830.3256 10402.4383 6823.4185 74.5537 -67474.4317 -626.0070 0.0000 0.0000 21728.6448 -27241.0578 307.0585 -48969.7026 -27074.6801 310.2865 110.7317 111.7493 311621.8341 -9.5762 -8.2999 WRITING COORDINATES TO DCD FILE AT STEP 47835000 WRITING COORDINATES TO RESTART FILE AT STEP 47835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47835000 -144.93 3.94909 194.886 3.94909 -172.118 -98.5365 194.886 -98.5365 -28.6378 GPRESSURE: 47835000 77.0007 -1.02483 103.651 -9.44533 -180.62 16.5044 467.344 -101.89 -164.917 PRESSAVG: 47835000 -25.5008 33.3919 20.1548 33.3919 13.1591 2.44379 20.1548 2.44379 -6.98283 GPRESSAVG: 47835000 -23.8888 34.3404 19.7397 32.0196 13.8492 3.2814 18.9242 2.22066 -9.81066 TIMING: 47835000 CPU: 58323, 0.00864921/step Wall: 58323, 0.00864921/step, 5.20154 hours remaining, 3852.328125 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: 47835000 1876.8094 10240.7511 6892.0291 97.9084 -67910.3233 -625.3933 0.0000 0.0000 21828.8266 -27599.3919 308.4742 -49428.2185 -27422.8940 308.4925 -115.2285 -89.5121 310548.4396 -6.4415 -6.6167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47835000 PRESSURE: 47835500 179.51 64.7228 228.39 64.7228 460.876 91.5447 228.39 91.5447 258.93 GPRESSURE: 47835500 142.07 124.536 221.612 73.5111 391.528 85.4473 463.28 -4.9528 378.186 PRESSAVG: 47835500 33.5192 57.8647 64.7996 57.8647 -31.0672 -16.7803 64.7996 -16.7803 8.08277 GPRESSAVG: 47835500 34.2596 56.8639 62.396 56.9224 -29.3176 -17.145 65.4324 -18.1905 6.54585 TIMING: 47835500 CPU: 58327.3, 0.00859723/step Wall: 58327.3, 0.00859722/step, 5.16908 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47835500 1839.6148 10378.6184 6789.3391 88.1257 -67851.8649 -651.1153 0.0000 0.0000 21927.9105 -27479.3718 309.8744 -49407.2822 -27312.9211 308.6960 299.7719 303.9281 310606.9887 3.5116 3.8293 LDB: ============= START OF LOAD BALANCING ============== 58329.5 LDB: ============== END OF LOAD BALANCING =============== 58329.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58329.6 LDB: ============= START OF LOAD BALANCING ============== 58329.9 LDB: Largest compute 754 load 0.042413 is 14.2% of average load 0.298593 LDB: Average compute 0.010239 is 3.4% of average load 0.298593 LDB: TIME 58329.9 LOAD: AVG 0.298593 MAX 0.320477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58329.9 LOAD: AVG 0.298593 MAX 0.320477 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58329.9 LOAD: AVG 0.298593 MAX 0.314843 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58329.9 LDB: =============== DONE WITH MIGRATION ================ 58329.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47836000 337.995 -208.119 -175.212 -208.119 321.205 -595.092 -175.212 -595.092 128.611 GPRESSURE: 47836000 427.735 -157.737 -49.8662 -421.496 363.229 -548.035 -288.824 -497.793 18.3287 PRESSAVG: 47836000 12.503 -12.0313 85.9419 -12.0313 -72.7933 14.8311 85.9419 14.8311 -2.02599 GPRESSAVG: 47836000 12.3426 -13.1864 87.1236 -12.8484 -74.1042 15.5254 83.5771 15.0011 -0.491131 TIMING: 47836000 CPU: 58331.6, 0.00858449/step Wall: 58331.6, 0.00858449/step, 5.16023 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47836000 1819.6406 10347.9030 6843.4186 87.4399 -67805.5623 -524.5329 0.0000 0.0000 21686.7419 -27544.9513 306.4663 -49231.6932 -27376.6664 308.6370 262.6040 269.7643 311051.2867 -20.7721 -20.7509 PRESSURE: 47836500 -148.342 73.2243 -1.01968 73.2243 297.437 256.633 -1.01968 256.633 513.493 GPRESSURE: 47836500 -42.5038 198.778 288.405 -53.0435 296.78 343.209 -7.7788 167.703 464.656 PRESSAVG: 47836500 32.9219 6.80509 66.1715 6.80509 -56.1193 -16.2479 66.1715 -16.2479 -0.399596 GPRESSAVG: 47836500 34.0772 7.55866 67.1512 5.10427 -55.578 -18.1851 64.946 -18.2154 0.537844 TIMING: 47836500 CPU: 58335.9, 0.00857171/step Wall: 58335.9, 0.00857171/step, 5.15136 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47836500 1873.8372 10334.3641 6855.2589 81.2427 -67764.4841 -532.4809 0.0000 0.0000 21651.1233 -27501.1389 305.9630 -49152.2622 -27334.0368 308.8934 220.8624 239.6439 310422.2061 -7.8656 -6.9877 PRESSURE: 47837000 299.046 426.136 163.133 426.136 -38.492 -254.258 163.133 -254.258 135.336 GPRESSURE: 47837000 250.326 409.203 239.712 406.912 19.7638 -15.1286 148.104 -197.965 204.254 PRESSAVG: 47837000 14.1052 -63.8519 3.15033 -63.8519 -9.90175 13.1435 3.15033 13.1435 30.2385 GPRESSAVG: 47837000 14.8 -65.2769 2.31732 -63.0251 -10.129 14.793 4.21062 11.5082 29.0931 TIMING: 47837000 CPU: 58340.2, 0.00863955/step Wall: 58340.2, 0.00863955/step, 5.19093 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47837000 1806.4094 10280.6673 6841.8575 76.9876 -67693.7174 -675.5607 0.0000 0.0000 21904.4235 -27458.9328 309.5425 -49363.3563 -27287.5641 308.9371 131.9634 158.1145 310025.4068 11.4806 11.2547 LDB: ============= START OF LOAD BALANCING ============== 58343.3 LDB: ============== END OF LOAD BALANCING =============== 58343.3 LDB: =============== DONE WITH MIGRATION ================ 58343.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58343.6 LDB: Largest compute 952 load 0.043885 is 14.6% of average load 0.299704 LDB: Average compute 0.010267 is 3.4% of average load 0.299704 LDB: TIME 58343.7 LOAD: AVG 0.299704 MAX 0.32507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58343.7 LOAD: AVG 0.299704 MAX 0.32507 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58343.7 LOAD: AVG 0.299704 MAX 0.315955 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58343.7 LDB: =============== DONE WITH MIGRATION ================ 58343.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47837500 867.25 -28.9493 138.73 -28.9493 95.9994 -192.877 138.73 -192.877 137.765 GPRESSURE: 47837500 854.185 -175.731 37.9283 75.1082 120.144 -230.51 196.564 -154.229 100.444 PRESSAVG: 47837500 42.5488 -14.7355 -6.2768 -14.7355 -2.9252 -2.57535 -6.2768 -2.57535 16.7562 GPRESSAVG: 47837500 43.4634 -16.7975 -6.48172 -13.9984 -6.09064 -4.98334 -7.29821 -5.26676 17.7016 TIMING: 47837500 CPU: 58344.5, 0.00859527/step Wall: 58344.5, 0.00859527/step, 5.16313 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47837500 1795.7528 10331.1337 6856.3082 78.2340 -67808.4035 -690.0902 0.0000 0.0000 21978.3343 -27458.7308 310.5869 -49437.0651 -27280.8439 308.9680 367.0048 358.2577 308951.2815 18.7932 18.3581 PRESSURE: 47838000 -93.9494 82.5403 -113.405 82.5403 -147.211 -449.89 -113.405 -449.89 594.842 GPRESSURE: 47838000 123.591 44.004 -146.699 42.0517 -223.462 -363.573 -48.0825 -302.281 510.932 PRESSAVG: 47838000 7.73379 -8.57252 24.7854 -8.57252 -70.4247 -22.8723 24.7854 -22.8723 -4.44824 GPRESSAVG: 47838000 10.0124 -8.45604 24.9115 -7.05957 -71.257 -21.6491 25.2244 -21.0243 -5.15547 TIMING: 47838000 CPU: 58348.8, 0.00853864/step Wall: 58348.8, 0.00853864/step, 5.12793 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47838000 1807.7715 10362.7319 6886.4518 64.4445 -67617.4292 -695.1098 0.0000 0.0000 21951.3585 -27239.7809 310.2057 -49191.1394 -27075.2411 309.3954 117.8940 137.0205 311010.0019 -22.3797 -22.1334 PRESSURE: 47838500 -128.658 -432.089 209.242 -432.089 494.279 -103.633 209.242 -103.633 14.2199 GPRESSURE: 47838500 -88.9252 -284.324 -46.5103 -328.688 352.638 28.4775 185.29 -205.686 178.521 PRESSAVG: 47838500 56.2223 -71.7991 34.4897 -71.7991 -32.7449 -59.1485 34.4897 -59.1485 10.5175 GPRESSAVG: 47838500 53.7133 -71.9337 33.8254 -73.1319 -34.0497 -60.9518 34.3621 -58.3745 10.4136 TIMING: 47838500 CPU: 58353.1, 0.00855145/step Wall: 58353.1, 0.00855145/step, 5.13444 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47838500 1814.8576 10433.1201 6846.8567 89.4266 -67686.4288 -662.8479 0.0000 0.0000 21866.7272 -27298.2885 309.0098 -49165.0157 -27126.1546 310.1842 126.6133 147.4112 310793.8601 11.3316 10.0257 LDB: ============= START OF LOAD BALANCING ============== 58357 LDB: ============== END OF LOAD BALANCING =============== 58357 LDB: =============== DONE WITH MIGRATION ================ 58357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58357.4 LDB: Largest compute 2936 load 0.041733 is 14.0% of average load 0.298204 LDB: Average compute 0.010222 is 3.4% of average load 0.298204 LDB: TIME 58357.4 LOAD: AVG 0.298204 MAX 0.321965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58357.4 LOAD: AVG 0.298204 MAX 0.321965 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58357.4 LOAD: AVG 0.298204 MAX 0.314073 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58357.4 LDB: =============== DONE WITH MIGRATION ================ 58357.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47839000 236.098 169.271 -173.6 169.271 -473.138 67.9982 -173.6 67.9982 192.67 GPRESSURE: 47839000 166.724 -62.3494 -300.424 323.265 -412.769 66.4426 -142.245 -33.8947 169.034 PRESSAVG: 47839000 38.2552 -13.8811 -27.7336 -13.8811 -8.77693 -72.8439 -27.7336 -72.8439 11.1458 GPRESSAVG: 47839000 39.5381 -15.494 -28.3287 -11.9277 -8.79064 -71.7998 -28.5879 -73.0976 10.2484 TIMING: 47839000 CPU: 58357.3, 0.00857866/step Wall: 58357.3, 0.00857866/step, 5.14958 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47839000 1831.8726 10285.0289 6876.3490 85.2862 -67735.7960 -588.3718 0.0000 0.0000 21964.7058 -27280.9254 310.3943 -49245.6312 -27104.1109 309.9653 -14.7899 -25.6702 310770.6894 13.5414 13.6653 PRESSURE: 47839500 287.776 -422.785 168.425 -422.785 343.679 17.1822 168.425 17.1822 66.7293 GPRESSURE: 47839500 316.999 -278.026 171.414 -192.918 249.784 -51.8177 -108.129 -107.434 153.495 PRESSAVG: 47839500 79.0574 -26.2045 -38.8851 -26.2045 -22.8948 -33.7622 -38.8851 -33.7622 2.95941 GPRESSAVG: 47839500 77.7404 -25.2381 -37.6099 -25.6963 -23.1567 -34.3085 -40.3253 -36.2862 2.59586 TIMING: 47839500 CPU: 58361.6, 0.00844247/step Wall: 58361.6, 0.00844247/step, 5.06666 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47839500 1818.3812 10307.1753 6848.3333 86.0148 -67935.0682 -517.7902 0.0000 0.0000 21839.6201 -27553.3338 308.6267 -49392.9540 -27378.9014 309.4475 232.7279 240.0927 311623.6190 19.7073 19.0598 WRITING COORDINATES TO DCD FILE AT STEP 47840000 WRITING COORDINATES TO RESTART FILE AT STEP 47840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47840000 -581.78 -58.8669 -229.645 -58.8669 -863.179 223.268 -229.645 223.268 -365.942 GPRESSURE: 47840000 -512.214 -7.32133 -179.982 -67.2129 -727.478 275.389 -248.01 -116.509 -435.787 PRESSAVG: 47840000 90.342 1.94914 -50.4048 1.94914 -50.1509 -28.2652 -50.4048 -28.2652 7.88099 GPRESSAVG: 47840000 91.3145 2.73515 -52.0222 1.9032 -48.3777 -29.0323 -47.5725 -30.6431 6.87223 TIMING: 47840000 CPU: 58365.8, 0.00848025/step Wall: 58365.8, 0.00848025/step, 5.08815 hours remaining, 3852.328125 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: 47840000 1881.5844 10438.1765 6840.3601 95.3658 -67661.8516 -657.1799 0.0000 0.0000 21839.7594 -27223.7853 308.6287 -49063.5447 -27056.3565 309.9026 -603.6337 -558.4933 312423.1911 16.0240 16.6030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47840000 LDB: ============= START OF LOAD BALANCING ============== 58370.6 LDB: ============== END OF LOAD BALANCING =============== 58370.6 LDB: =============== DONE WITH MIGRATION ================ 58370.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58370.9 LDB: Largest compute 952 load 0.042746 is 14.3% of average load 0.298665 LDB: Average compute 0.010202 is 3.4% of average load 0.298665 LDB: TIME 58370.9 LOAD: AVG 0.298665 MAX 0.319677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58370.9 LOAD: AVG 0.298665 MAX 0.319677 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58370.9 LOAD: AVG 0.298665 MAX 0.314986 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58370.9 LDB: =============== DONE WITH MIGRATION ================ 58370.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47840500 140.812 191.415 490.422 191.415 -126.05 -109.554 490.422 -109.554 -124.616 GPRESSURE: 47840500 43.7648 400.011 502.107 118.231 -131.775 -63.4697 258.358 -126.214 12.0263 PRESSAVG: 47840500 18.8832 3.45038 -12.3209 3.45038 -89.2213 -9.74927 -12.3209 -9.74927 8.60308 GPRESSAVG: 47840500 17.8705 1.31737 -12.3236 4.16504 -90.4961 -8.10874 -12.9666 -8.29938 10.4706 TIMING: 47840500 CPU: 58370, 0.00848478/step Wall: 58370, 0.00848478/step, 5.08969 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47840500 1865.0720 10417.8626 6886.5138 80.3227 -67766.3694 -616.6387 0.0000 0.0000 21912.6622 -27220.5747 309.6589 -49133.2369 -27042.3174 309.5435 -36.6182 -25.3280 311622.8190 -20.5784 -20.7183 PRESSURE: 47841000 323.193 268.852 -83.8601 268.852 -210.638 523.49 -83.8601 523.49 -124.732 GPRESSURE: 47841000 146.723 116.248 -56.4299 251.279 -130.622 452.986 -122.488 245.85 60.2947 PRESSAVG: 47841000 -6.3903 -12.1929 -22.4181 -12.1929 -15.9478 -5.16822 -22.4181 -5.16822 -0.925722 GPRESSAVG: 47841000 -6.7617 -13.5838 -22.6385 -14.1691 -16.1528 -6.76867 -22.0625 -5.4648 0.426361 TIMING: 47841000 CPU: 58374.3, 0.00848429/step Wall: 58374.3, 0.00848428/step, 5.08821 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47841000 1868.7963 10321.2331 6862.8279 87.7773 -67533.3777 -757.9785 0.0000 0.0000 21898.9606 -27251.7609 309.4653 -49150.7215 -27085.2677 309.4494 -4.0589 25.4654 310548.0731 -7.7546 -7.4961 PRESSURE: 47841500 -528.442 -427.423 -198.83 -427.423 313.399 -56.9161 -198.83 -56.9161 162.918 GPRESSURE: 47841500 -381.689 -155.999 -54.3077 -263.172 147.742 -161.15 -319.349 -220.234 195.355 PRESSAVG: 47841500 -36.1181 8.22534 23.4323 8.22534 63.5523 -28.479 23.4323 -28.479 -12.3246 GPRESSAVG: 47841500 -37.8827 8.03867 24.9803 9.17079 61.2712 -29.865 22.7169 -27.5627 -12.6691 TIMING: 47841500 CPU: 58378.5, 0.00844746/step Wall: 58378.5, 0.00844746/step, 5.06496 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47841500 1877.9099 10434.1006 6877.2186 72.3783 -67575.4511 -816.6830 0.0000 0.0000 21809.5112 -27321.0156 308.2012 -49130.5267 -27162.9536 309.2020 -17.3747 -12.8640 310456.1583 5.0365 3.5731 LDB: ============= START OF LOAD BALANCING ============== 58384.1 LDB: ============== END OF LOAD BALANCING =============== 58384.1 LDB: =============== DONE WITH MIGRATION ================ 58384.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58384.5 LDB: Largest compute 952 load 0.041018 is 13.8% of average load 0.298195 LDB: Average compute 0.010230 is 3.4% of average load 0.298195 LDB: TIME 58384.5 LOAD: AVG 0.298195 MAX 0.327657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58384.5 LOAD: AVG 0.298195 MAX 0.327657 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58384.5 LOAD: AVG 0.298195 MAX 0.314521 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58384.5 LDB: =============== DONE WITH MIGRATION ================ 58384.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47842000 548.211 90.8835 -1.57548 90.8835 -90.7948 47.2715 -1.57548 47.2715 301.002 GPRESSURE: 47842000 600.864 -96.2227 84.1246 120.572 -58.0654 -3.52864 165.934 118.329 325.071 PRESSAVG: 47842000 60.5546 -27.4377 -18.1835 -27.4377 -8.19016 -25.4655 -18.1835 -25.4655 19.5272 GPRESSAVG: 47842000 60.2098 -30.275 -18.1373 -27.3709 -7.79009 -26.4765 -17.2428 -26.8188 19.014 TIMING: 47842000 CPU: 58382.8, 0.00848855/step Wall: 58382.8, 0.00848855/step, 5.08841 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47842000 1873.2879 10266.8719 6913.4929 81.7052 -67820.5577 -591.1550 0.0000 0.0000 21952.7025 -27323.6524 310.2247 -49276.3549 -27149.3621 310.0700 252.8060 289.2901 311346.6918 23.9639 23.8112 PRESSURE: 47842500 -15.6091 236.268 -590.337 236.268 328.618 -303.71 -590.337 -303.71 526.425 GPRESSURE: 47842500 -36.1868 26.2347 -711.582 209.955 566.117 -366.515 -605.911 -201.336 410.567 PRESSAVG: 47842500 33.0696 -21.9098 -29.8802 -21.9098 -3.11007 -59.4699 -29.8802 -59.4699 -31.7979 GPRESSAVG: 47842500 35.2154 -23.4886 -30.2912 -19.4447 -1.58831 -61.4158 -30.4819 -61.2509 -33.3406 TIMING: 47842500 CPU: 58387, 0.00852853/step Wall: 58387, 0.00852853/step, 5.11119 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47842500 1941.3291 10340.8408 6885.2805 90.5691 -67964.2441 -301.4580 0.0000 0.0000 21921.8823 -27085.8002 309.7892 -49007.6825 -26915.9877 310.3072 279.8113 313.4989 311419.7821 -0.6128 0.0955 PRESSURE: 47843000 -855.073 325.877 -89.1288 325.877 -251.085 -201.3 -89.1288 -201.3 51.7179 GPRESSURE: 47843000 -681.294 79.6224 -153.36 148.735 -257.926 -272.459 -124.223 -73.3905 -67.5359 PRESSAVG: 47843000 88.9943 61.1486 -38.1777 61.1486 2.05797 -42.7748 -38.1777 -42.7748 11.6005 GPRESSAVG: 47843000 88.9287 62.913 -36.9102 59.017 1.67324 -42.4339 -38.2723 -42.2905 12.3946 TIMING: 47843000 CPU: 58391.3, 0.00846117/step Wall: 58391.3, 0.00846117/step, 5.06965 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47843000 1883.2063 10336.4318 6809.6894 86.2425 -67748.3354 -590.0260 0.0000 0.0000 22015.3447 -27207.4466 311.1100 -49222.7913 -27033.7211 310.9861 -351.4799 -335.5855 310485.9593 34.2176 34.3322 PRESSURE: 47843500 412.673 -129.567 79.0211 -129.567 202.861 -116.719 79.0211 -116.719 -362.895 GPRESSURE: 47843500 365.876 -109.393 95.1505 -72.3126 187.213 -109.427 237.086 -127.738 -241.342 PRESSAVG: 47843500 45.1166 -0.521738 -6.89703 -0.521738 -45.4924 -2.13791 -6.89703 -2.13791 26.7542 GPRESSAVG: 47843500 43.9576 1.24561 -8.23291 0.40011 -43.2372 -2.4169 -5.33196 -2.07441 26.6111 TIMING: 47843500 CPU: 58395.5, 0.00856617/step Wall: 58395.5, 0.00856617/step, 5.13137 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47843500 1882.2357 10394.9157 6847.4548 80.7795 -67618.4627 -831.3083 0.0000 0.0000 22037.0211 -27207.3640 311.4163 -49244.3852 -27029.9162 310.7342 84.2131 103.9157 309095.2548 8.7928 9.1105 LDB: ============= START OF LOAD BALANCING ============== 58397.8 LDB: ============== END OF LOAD BALANCING =============== 58397.8 LDB: =============== DONE WITH MIGRATION ================ 58397.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58398.1 LDB: Largest compute 754 load 0.041831 is 13.9% of average load 0.300189 LDB: Average compute 0.010269 is 3.4% of average load 0.300189 LDB: TIME 58398.1 LOAD: AVG 0.300189 MAX 0.324155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58398.1 LOAD: AVG 0.300189 MAX 0.324155 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58398.1 LOAD: AVG 0.300189 MAX 0.316225 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58398.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58398.1 PRESSURE: 47844000 -18.0275 -594.264 -77.3393 -594.264 -298.608 102.83 -77.3393 102.83 -75.9476 GPRESSURE: 47844000 -83.7628 -546.444 -221.84 -587.75 -302.225 200.089 113.116 183.829 -5.82053 PRESSAVG: 47844000 60.7472 -56.5618 -32.0283 -56.5618 -57.4967 -55.2176 -32.0283 -55.2176 -2.58862 GPRESSAVG: 47844000 59.5685 -56.847 -34.0287 -55.9624 -56.7142 -54.6469 -31.1104 -55 -2.51508 TIMING: 47844000 CPU: 58399.8, 0.00852484/step Wall: 58399.8, 0.00852484/step, 5.10543 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47844000 1833.4957 10422.9496 6860.5340 80.6966 -67898.5574 -622.8538 0.0000 0.0000 22016.5480 -27307.1874 311.1270 -49323.7354 -27139.7226 310.7181 -130.8610 -130.6028 310573.1247 0.2206 0.1131 PRESSURE: 47844500 -508.491 -198.399 176.246 -198.399 46.3222 334.553 176.246 334.553 -214.353 GPRESSURE: 47844500 -482.963 -211.453 147.207 -186.348 100.104 505.686 184.367 484.589 -258.475 PRESSAVG: 47844500 19.5046 -12.5944 -0.0804558 -12.5944 7.1272 -39.775 -0.0804557 -39.775 29.6295 GPRESSAVG: 47844500 19.6694 -12.4896 -2.07921 -12.3386 7.81469 -40.0067 -0.720734 -39.3923 28.5944 TIMING: 47844500 CPU: 58404, 0.00848009/step Wall: 58404, 0.00848009/step, 5.07746 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47844500 1895.7509 10433.1701 6854.0501 83.8510 -67796.5141 -686.8319 0.0000 0.0000 22017.0168 -27199.5070 311.1336 -49216.5238 -27021.9184 309.7068 -225.5073 -213.7781 309552.5879 18.7538 18.6928 WRITING COORDINATES TO DCD FILE AT STEP 47845000 WRITING COORDINATES TO RESTART FILE AT STEP 47845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47845000 -321.31 -117.357 193.885 -117.357 709.288 -358.922 193.885 -358.922 -107.045 GPRESSURE: 47845000 -289.887 -112.074 246.236 -38.3587 531.188 -476.647 -17.6544 -333.016 96.2723 PRESSAVG: 47845000 -28.849 48.8256 -32.2036 48.8256 56.7972 -61.3814 -32.2036 -61.3814 -13.5214 GPRESSAVG: 47845000 -29.8716 46.874 -32.0368 51.4732 56.5437 -63.0865 -32.8244 -59.0793 -14.5924 TIMING: 47845000 CPU: 58408.3, 0.00847603/step Wall: 58408.3, 0.00847603/step, 5.07385 hours remaining, 3852.328125 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: 47845000 1908.0012 10537.3542 6813.5946 90.5967 -67866.7862 -658.5321 0.0000 0.0000 21762.3045 -27413.4672 307.5341 -49175.7717 -27249.3341 309.8739 93.6444 112.5244 310583.1403 4.8089 4.0266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47845000 LDB: ============= START OF LOAD BALANCING ============== 58411.4 LDB: ============== END OF LOAD BALANCING =============== 58411.4 LDB: =============== DONE WITH MIGRATION ================ 58411.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58411.7 LDB: Largest compute 952 load 0.045739 is 15.3% of average load 0.298555 LDB: Average compute 0.010210 is 3.4% of average load 0.298555 LDB: TIME 58411.7 LOAD: AVG 0.298555 MAX 0.321886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58411.7 LOAD: AVG 0.298555 MAX 0.321886 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58411.7 LOAD: AVG 0.298555 MAX 0.314488 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58411.7 LDB: =============== DONE WITH MIGRATION ================ 58411.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47845500 -380.305 -126.358 -214.622 -126.358 -884.543 52.8936 -214.622 52.8936 48.9322 GPRESSURE: 47845500 -410.099 34.3764 -228.695 98.0108 -804.636 161.325 -296.069 -77.2871 35.8211 PRESSAVG: 47845500 -19.2376 8.1504 -26.5226 8.1504 4.56635 -61.7834 -26.5226 -61.7834 -12.3139 GPRESSAVG: 47845500 -17.7649 7.92797 -27.5258 7.29335 5.31783 -62.7872 -23.8149 -61.8163 -13.7876 TIMING: 47845500 CPU: 58412.5, 0.00854802/step Wall: 58412.5, 0.00854802/step, 5.11575 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47845500 1861.9941 10357.3399 6871.0442 88.0662 -67614.5528 -724.0109 0.0000 0.0000 21902.2032 -27257.9161 309.5111 -49160.1193 -27094.2362 309.1407 -405.3054 -392.9711 310815.5624 -8.9950 -8.7449 PRESSURE: 47846000 484.899 -285.173 78.1788 -285.173 -304.893 103.155 78.1788 103.155 883.256 GPRESSURE: 47846000 514.191 -145.343 73.5679 -166.177 -142.446 215.904 -16.2712 161.921 745.011 PRESSAVG: 47846000 -42.9673 12.1325 -18.3607 12.1325 33.5803 -16.2542 -18.3607 -16.2542 26.8697 GPRESSAVG: 47846000 -42.9972 11.6064 -19.8712 12.7638 34.9503 -15.4946 -18.2015 -15.0332 26.5984 TIMING: 47846000 CPU: 58416.8, 0.00841938/step Wall: 58416.8, 0.00841938/step, 5.0376 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47846000 1886.5654 10365.4929 6770.4277 72.6917 -67649.8990 -583.5541 0.0000 0.0000 21930.0095 -27208.2658 309.9040 -49138.2754 -27042.3879 310.0644 354.4204 372.2523 311510.5076 5.8276 6.1838 PRESSURE: 47846500 -422.588 170.296 67.6894 170.296 -531.698 227.262 67.6894 227.262 -264.052 GPRESSURE: 47846500 -285.98 -40.2387 75.1438 130.471 -355.616 396.868 -176.265 247.656 -532.349 PRESSAVG: 47846500 41.8298 -21.0043 22.9141 -21.0043 -34.6328 -113.071 22.9141 -113.071 -25.345 GPRESSAVG: 47846500 40.9755 -20.9419 22.3749 -17.8397 -37.0387 -116.123 21.5897 -116.27 -24.7714 TIMING: 47846500 CPU: 58421, 0.00839104/step Wall: 58421, 0.00839104/step, 5.01947 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47846500 1860.7107 10309.1450 6818.1457 86.3363 -67579.7901 -640.8830 0.0000 0.0000 21948.7665 -27197.5690 310.1691 -49146.3355 -27032.4523 310.0099 -406.1126 -391.3150 310844.7588 -6.0493 -6.9449 LDB: ============= START OF LOAD BALANCING ============== 58424.9 LDB: ============== END OF LOAD BALANCING =============== 58424.9 LDB: =============== DONE WITH MIGRATION ================ 58424.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58425.2 LDB: Largest compute 754 load 0.044965 is 15.0% of average load 0.299205 LDB: Average compute 0.010235 is 3.4% of average load 0.299205 LDB: TIME 58425.2 LOAD: AVG 0.299205 MAX 0.318608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58425.2 LOAD: AVG 0.299205 MAX 0.318608 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58425.2 LOAD: AVG 0.299205 MAX 0.315489 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58425.2 LDB: =============== DONE WITH MIGRATION ================ 58425.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47847000 -296.606 -4.65955 13.6744 -4.65955 -294.251 -612.41 13.6744 -612.41 -182.949 GPRESSURE: 47847000 -252.787 -63.8297 -139.992 -116.16 -450.711 -740.169 -89.0107 -731.863 -18.204 PRESSAVG: 47847000 -24.6298 29.5276 -26.8681 29.5276 40.0627 -16.6262 -26.8681 -16.6262 -17.3044 GPRESSAVG: 47847000 -24.2388 28.5865 -27.0224 28.9473 38.5161 -16.1646 -24.5419 -17.0847 -17.3012 TIMING: 47847000 CPU: 58425.2, 0.00843898/step Wall: 58425.2, 0.00843898/step, 5.04698 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47847000 1860.1302 10412.2546 6835.0859 75.4418 -67369.8098 -833.2646 0.0000 0.0000 21841.4047 -27178.7572 308.6519 -49020.1619 -27007.9504 309.9644 -257.9353 -240.5675 311620.1985 -0.6238 -1.0080 PRESSURE: 47847500 309.996 -155.627 194.603 -155.627 -403.47 -86.1573 194.603 -86.1573 376.094 GPRESSURE: 47847500 144.157 -99.2315 207.086 -170.727 -137.08 -61.5309 391.948 -85.2646 338.001 PRESSAVG: 47847500 79.8775 -21.1639 19.8297 -21.1639 -95.0859 55.2252 19.8297 55.2252 13.6042 GPRESSAVG: 47847500 79.6337 -20.792 19.9454 -20.8897 -96.0927 55.7631 17.8947 55.13 14.2557 TIMING: 47847500 CPU: 58429.4, 0.00842098/step Wall: 58429.4, 0.00842098/step, 5.03504 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47847500 1869.3941 10189.7794 6812.5188 83.0669 -67777.6298 -604.6443 0.0000 0.0000 22148.5300 -27278.9848 312.9921 -49427.5148 -27100.8408 310.6706 94.2065 115.0260 311178.6224 -0.5348 -0.7345 PRESSURE: 47848000 61.6484 9.93874 191.094 9.93874 -11.402 158.411 191.094 158.411 98.7166 GPRESSURE: 47848000 -21.7876 85.158 -8.72571 -11.6911 57.2979 287.225 126.991 217.088 127.539 PRESSAVG: 47848000 46.6821 -47.9201 28.0177 -47.9201 -52.7537 11.4748 28.0177 11.4748 -17.6487 GPRESSAVG: 47848000 47.8877 -48.3608 27.7087 -46.6072 -53.1944 11.7333 30.5522 10.7686 -15.9665 TIMING: 47848000 CPU: 58433.6, 0.00844068/step Wall: 58433.6, 0.00844068/step, 5.04565 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47848000 1854.7847 10388.6521 6803.4816 92.8977 -67889.6439 -492.9922 0.0000 0.0000 21970.0401 -27272.7800 310.4697 -49242.8200 -27095.4040 310.0349 49.6543 54.3499 310994.6208 -7.9068 -7.0911 LDB: ============= START OF LOAD BALANCING ============== 58438.4 LDB: ============== END OF LOAD BALANCING =============== 58438.4 LDB: =============== DONE WITH MIGRATION ================ 58438.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58438.7 LDB: Largest compute 952 load 0.044479 is 14.9% of average load 0.298081 LDB: Average compute 0.010210 is 3.4% of average load 0.298081 LDB: TIME 58438.8 LOAD: AVG 0.298081 MAX 0.321478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58438.8 LOAD: AVG 0.298081 MAX 0.321478 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58438.8 LOAD: AVG 0.298081 MAX 0.314347 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58438.8 LDB: =============== DONE WITH MIGRATION ================ 58438.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47848500 47.0837 219.694 155.235 219.694 117.89 -110.135 155.235 -110.135 -72.5573 GPRESSURE: 47848500 -25.1366 198.428 157.163 201.721 39.5864 -198.399 53.2651 -212.121 83.4005 PRESSAVG: 47848500 70.2999 -17.7602 -56.3084 -17.7602 -14.6962 28.1293 -56.3084 28.1293 -6.29518 GPRESSAVG: 47848500 71.1584 -14.1328 -55.3908 -18.7889 -15.4046 27.2624 -56.2292 28.8002 -7.48511 TIMING: 47848500 CPU: 58437.9, 0.00855391/step Wall: 58437.9, 0.00855391/step, 5.11215 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47848500 1930.1709 10372.7642 6903.2923 89.2176 -68116.8461 -543.4373 0.0000 0.0000 21840.5174 -27524.3211 308.6394 -49364.8385 -27355.5427 309.2295 30.8056 32.6167 310816.6511 16.4362 16.0896 PRESSURE: 47849000 463.114 -160.557 191.458 -160.557 136.656 287.468 191.458 287.468 -533.359 GPRESSURE: 47849000 551.795 -286.731 348.037 1.93338 171.225 228.819 235.011 95.6987 -577.909 PRESSAVG: 47849000 -2.60667 -1.64519 -13.1967 -1.64519 -76.5551 -47.8979 -13.1967 -47.8979 23.9011 GPRESSAVG: 47849000 -2.82164 -4.26979 -15.3542 -0.112718 -77.6921 -48.3015 -14.4744 -51.5129 24.0855 TIMING: 47849000 CPU: 58442.1, 0.00844179/step Wall: 58442.1, 0.00844179/step, 5.04397 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47849000 1821.8097 10314.9913 6824.0507 77.6258 -67922.5675 -527.4672 0.0000 0.0000 21924.9321 -27486.6249 309.8323 -49411.5570 -27308.0321 308.8825 22.1372 48.3703 311370.3786 -18.4202 -18.8094 PRESSURE: 47849500 -924.191 -72.1456 -51.2085 -72.1456 52.4161 -350.944 -51.2085 -350.944 501.071 GPRESSURE: 47849500 -560.684 2.18214 88.3191 -231.515 69.8551 -444.5 49.2818 -358.636 255.477 PRESSAVG: 47849500 -14.6681 11.6272 -10.0894 11.6272 -1.40259 34.2204 -10.0894 34.2204 -0.0693351 GPRESSAVG: 47849500 -15.7769 13.1435 -10.7297 9.92985 0.439773 35.4709 -8.39912 32.3471 -2.16655 TIMING: 47849500 CPU: 58446.3, 0.00841165/step Wall: 58446.3, 0.00841165/step, 5.02479 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47849500 1886.5356 10204.9144 6865.5108 87.6858 -67829.2976 -449.6542 0.0000 0.0000 21980.2116 -27254.0936 310.6135 -49234.3051 -27087.1463 309.1582 -123.5682 -78.4506 310809.9145 -5.3800 -5.8346 LDB: ============= START OF LOAD BALANCING ============== 58451.9 LDB: ============== END OF LOAD BALANCING =============== 58451.9 LDB: =============== DONE WITH MIGRATION ================ 58451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58452.2 LDB: Largest compute 754 load 0.042656 is 14.3% of average load 0.299248 LDB: Average compute 0.010214 is 3.4% of average load 0.299248 LDB: TIME 58452.2 LOAD: AVG 0.299248 MAX 0.320514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58452.2 LOAD: AVG 0.299248 MAX 0.320514 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58452.2 LOAD: AVG 0.299248 MAX 0.315578 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58452.2 LDB: =============== DONE WITH MIGRATION ================ 58452.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47850000 WRITING COORDINATES TO RESTART FILE AT STEP 47850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47850000 121.601 -9.54737 -41.3955 -9.54737 1050.76 436.187 -41.3955 436.187 747.162 GPRESSURE: 47850000 154.114 -212.682 -189.045 294.273 1146.57 527.322 -4.1545 415.283 727.442 PRESSAVG: 47850000 -45.5014 35.7678 3.68736 35.7678 4.61699 -41.3011 3.68736 -41.3011 37.1234 GPRESSAVG: 47850000 -45.8603 34.4331 5.58852 37.8067 5.4733 -40.8591 4.26315 -40.3994 38.6 TIMING: 47850000 CPU: 58450.5, 0.00843567/step Wall: 58450.5, 0.00843567/step, 5.03797 hours remaining, 3852.328125 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: 47850000 1840.0175 10477.9946 6925.7061 78.4989 -68190.6999 -342.6049 0.0000 0.0000 21892.4203 -27318.6673 309.3728 -49211.0876 -27152.8286 309.5194 639.8417 676.0413 311228.6967 -1.2537 -0.5957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47850000 PRESSURE: 47850500 -123.485 106.96 195.241 106.96 783.31 242.909 195.241 242.909 82.9852 GPRESSURE: 47850500 93.8062 69.2457 112.053 -92.0978 673.914 248.978 456.102 401.279 115.231 PRESSAVG: 47850500 23.6868 -1.66192 1.71683 -1.66192 35.5548 -73.917 1.71683 -73.917 -11.8526 GPRESSAVG: 47850500 25.3119 -0.851728 0.630656 -4.09562 34.5894 -74.407 0.834504 -75.269 -10.8038 TIMING: 47850500 CPU: 58454.7, 0.0083964/step Wall: 58454.7, 0.0083964/step, 5.01335 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47850500 1871.1651 10374.5596 6870.7417 77.5551 -67889.0668 -499.7644 0.0000 0.0000 21865.3023 -27329.5074 308.9896 -49194.8098 -27161.2130 310.0077 247.6034 294.3169 309930.5193 15.7964 16.3658 PRESSURE: 47851000 546.013 45.447 -36.4218 45.447 -217.14 -40.7439 -36.4218 -40.7439 15.7209 GPRESSURE: 47851000 422.179 -84.5931 -12.2558 193.735 -102.602 -2.96777 26.9434 -377.03 39.8899 PRESSAVG: 47851000 -38.9627 37.9608 64.4909 37.9608 -2.33399 -21.9719 64.4909 -21.9719 3.75089 GPRESSAVG: 47851000 -40.4651 38.7433 65.8374 39.3567 -3.10865 -20.437 65.1188 -22.2062 0.398041 TIMING: 47851000 CPU: 58458.9, 0.0083932/step Wall: 58458.9, 0.0083932/step, 5.01028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47851000 1843.7996 10412.6596 6842.3741 81.1750 -67896.9035 -482.0413 0.0000 0.0000 21910.1169 -27288.8196 309.6229 -49198.9365 -27115.7413 310.7059 114.8647 119.8223 311820.5950 -12.5153 -14.3919 PRESSURE: 47851500 -26.9281 164.491 -707.5 164.491 -373.293 99.5479 -707.5 99.5479 228.544 GPRESSURE: 47851500 2.38588 145.538 -595.379 -85.2526 -161.083 91.4337 -432.28 144.006 124.03 PRESSAVG: 47851500 -14.7496 12.7288 12.0547 12.7288 74.9078 19.588 12.0547 19.588 -35.7434 GPRESSAVG: 47851500 -14.8363 13.2946 10.3635 9.7557 74.2828 18.1023 11.2265 21.7406 -36.236 TIMING: 47851500 CPU: 58463.1, 0.00839642/step Wall: 58463.1, 0.00839642/step, 5.01103 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47851500 1889.2459 10307.9033 6877.5418 92.6148 -67853.5701 -458.5467 0.0000 0.0000 21934.8197 -27209.9914 309.9720 -49144.8110 -27040.3950 310.2981 -57.2256 -11.5556 310959.4945 8.1383 7.7368 LDB: ============= START OF LOAD BALANCING ============== 58465.4 LDB: ============== END OF LOAD BALANCING =============== 58465.4 LDB: =============== DONE WITH MIGRATION ================ 58465.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58465.7 LDB: Largest compute 754 load 0.045000 is 15.1% of average load 0.298758 LDB: Average compute 0.010229 is 3.4% of average load 0.298758 LDB: TIME 58465.7 LOAD: AVG 0.298758 MAX 0.329261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58465.7 LOAD: AVG 0.298758 MAX 0.329261 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58465.7 LOAD: AVG 0.298758 MAX 0.314676 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58465.7 LDB: =============== DONE WITH MIGRATION ================ 58465.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47852000 564.071 -101.095 190.541 -101.095 204.591 142.747 190.541 142.747 260.034 GPRESSURE: 47852000 714.504 -246.493 63.4262 -242.761 103.709 298.244 434.49 166.416 271.916 PRESSAVG: 47852000 -3.36291 44.7842 -30.7598 44.7842 34.2968 16.3207 -30.7598 16.3207 4.72927 GPRESSAVG: 47852000 -2.92636 43.7408 -30.3422 43.5696 32.2195 16.4436 -29.3942 14.0573 3.1542 TIMING: 47852000 CPU: 58467.3, 0.00841415/step Wall: 58467.3, 0.00841415/step, 5.02045 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47852000 1839.6682 10414.0505 6869.9183 90.2310 -68017.6588 -442.3142 0.0000 0.0000 21829.1519 -27416.9531 308.4788 -49246.1050 -27245.3434 309.8708 342.8987 363.3761 312159.9497 11.8877 10.8158 PRESSURE: 47852500 372.513 151.802 514.066 151.802 315.279 205.123 514.066 205.123 645.422 GPRESSURE: 47852500 495.733 149.599 422.244 -11.0841 150.359 278.406 424.483 74.4221 715.676 PRESSAVG: 47852500 87.3963 -72.0516 2.45811 -72.0516 -25.9995 -28.1574 2.45811 -28.1574 -18.4061 GPRESSAVG: 47852500 88.04 -71.3039 2.8497 -71.9123 -25.7456 -31.7682 1.06123 -26.4519 -19.6646 TIMING: 47852500 CPU: 58471.5, 0.00839972/step Wall: 58471.5, 0.00839972/step, 5.01066 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47852500 1895.0159 10272.0956 6812.3062 69.9579 -68060.4579 -474.5918 0.0000 0.0000 21957.0558 -27528.6183 310.2862 -49485.6741 -27360.7444 309.0263 444.4047 453.9227 309697.3194 14.3302 14.2100 PRESSURE: 47853000 372.898 199.602 -334.912 199.602 317.862 -313.014 -334.912 -313.014 -47.086 GPRESSURE: 47853000 390.625 242.813 -406.647 40.3839 342.811 -377.921 -293.707 -97.534 -45.4143 PRESSAVG: 47853000 87.4785 13.7804 0.47162 13.7804 -51.2583 11.2452 0.47162 11.2452 25.7371 GPRESSAVG: 47853000 86.49 11.8529 0.730261 15.6115 -48.9464 12.4298 0.332595 9.54789 25.6983 TIMING: 47853000 CPU: 58475.7, 0.00837539/step Wall: 58475.7, 0.00837539/step, 4.99499 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47853000 1883.1602 10383.5511 6773.8851 77.6766 -68066.3019 -387.7581 0.0000 0.0000 21821.3248 -27514.4622 308.3682 -49335.7870 -27343.9599 308.4808 214.5582 229.3407 309947.1389 20.6524 21.0806 LDB: ============= START OF LOAD BALANCING ============== 58478.8 LDB: ============== END OF LOAD BALANCING =============== 58478.8 LDB: =============== DONE WITH MIGRATION ================ 58478.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58479.1 LDB: Largest compute 754 load 0.043461 is 14.6% of average load 0.296769 LDB: Average compute 0.010228 is 3.4% of average load 0.296769 LDB: TIME 58479.1 LOAD: AVG 0.296769 MAX 0.323403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58479.1 LOAD: AVG 0.296769 MAX 0.323403 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58479.1 LOAD: AVG 0.296769 MAX 0.312684 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58479.1 LDB: =============== DONE WITH MIGRATION ================ 58479.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47853500 -417.683 -204.146 71.654 -204.146 -102.837 51.8166 71.654 51.8166 -188.783 GPRESSURE: 47853500 -262.607 -137.812 216.321 -6.05303 -252.968 19.6927 216.052 43.9861 -146.603 PRESSAVG: 47853500 26.3348 31.4488 2.86812 31.4488 -11.3151 -10.2042 2.86812 -10.2042 0.0394194 GPRESSAVG: 47853500 30.0237 32.4161 4.33649 32.1774 -13.1247 -9.02168 3.75494 -11.5102 1.83391 TIMING: 47853500 CPU: 58479.9, 0.00836931/step Wall: 58479.9, 0.00836931/step, 4.9902 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47853500 1828.6277 10440.7569 6828.8824 80.9314 -67842.6814 -623.2073 0.0000 0.0000 21771.8664 -27514.8240 307.6692 -49286.6904 -27346.8268 309.7950 -236.4345 -220.7259 310709.9234 5.0197 6.2443 PRESSURE: 47854000 159.768 237.914 149.231 237.914 -498.746 -184.224 149.231 -184.224 -274.789 GPRESSURE: 47854000 173.901 18.0926 179.157 155.014 -495.287 -200.815 207.178 -273.691 -267.505 PRESSAVG: 47854000 17.3057 4.22208 8.73244 4.22208 -28.6006 -19.3902 8.73244 -19.3902 -9.81985 GPRESSAVG: 47854000 16.4604 3.5599 9.6605 3.07102 -28.8336 -18.607 10.8369 -21.2808 -9.01854 TIMING: 47854000 CPU: 58484.1, 0.0083251/step Wall: 58484.1, 0.0083251/step, 4.96268 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47854000 1858.2719 10415.3070 6862.7613 89.5204 -68086.6200 -343.7308 0.0000 0.0000 21956.6914 -27247.7987 310.2811 -49204.4901 -27078.2478 309.6774 -204.5889 -196.2972 310470.3480 -7.0382 -7.1306 PRESSURE: 47854500 343.199 180.904 297.251 180.904 408.527 446.628 297.251 446.628 973.443 GPRESSURE: 47854500 470.713 323.04 180.73 81.2517 455.382 631.494 318.783 438.424 885.915 PRESSAVG: 47854500 -10.0494 22.2378 17.8398 22.2378 -20.3773 40.2775 17.8398 40.2775 9.511 GPRESSAVG: 47854500 -11.2638 22.3122 18.6299 21.3286 -18.9514 38.7508 17.0588 42.4497 11.135 TIMING: 47854500 CPU: 58488.2, 0.00832101/step Wall: 58488.2, 0.00832101/step, 4.95909 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47854500 1842.9322 10362.6359 6811.8263 76.3082 -68030.0435 -346.3536 0.0000 0.0000 22021.0186 -27261.6759 311.1901 -49282.6945 -27088.4786 310.7646 575.0565 604.0033 310833.5746 -6.9719 -6.3600 LDB: ============= START OF LOAD BALANCING ============== 58492.1 LDB: ============== END OF LOAD BALANCING =============== 58492.1 LDB: =============== DONE WITH MIGRATION ================ 58492.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58492.5 LDB: Largest compute 952 load 0.045071 is 15.2% of average load 0.297186 LDB: Average compute 0.010221 is 3.4% of average load 0.297186 LDB: TIME 58492.5 LOAD: AVG 0.297186 MAX 0.318813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58492.5 LOAD: AVG 0.297186 MAX 0.318813 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58492.5 LOAD: AVG 0.297186 MAX 0.313185 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58492.5 LDB: =============== DONE WITH MIGRATION ================ 58492.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47855000 WRITING COORDINATES TO RESTART FILE AT STEP 47855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47855000 -375.313 84.2692 -154.653 84.2692 -124.988 -100.64 -154.653 -100.64 334.535 GPRESSURE: 47855000 -235.438 112.502 -149.699 182.289 -209.99 90.3581 -97.8349 -351.145 366.901 PRESSAVG: 47855000 11.8352 41.2231 24.6842 41.2231 -1.50073 16.5578 24.6842 16.5578 -8.33262 GPRESSAVG: 47855000 11.4612 41.0603 23.2569 41.1581 -3.1564 15.2462 23.9311 19.5214 -7.82466 TIMING: 47855000 CPU: 58492.4, 0.00838124/step Wall: 58492.4, 0.00838124/step, 4.99382 hours remaining, 3852.328125 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: 47855000 1867.3197 10282.8630 6835.7142 79.3708 -67958.0185 -525.3939 0.0000 0.0000 22003.6856 -27414.4592 310.9452 -49418.1448 -27251.8675 310.8071 -55.2553 -26.1758 310589.7377 0.6673 0.1601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47855000 PRESSURE: 47855500 232.981 -207.388 336.219 -207.388 843.884 -27.6664 336.219 -27.6664 65.6201 GPRESSURE: 47855500 266.257 -278.492 245.882 -185.97 761.426 -89.5101 311.118 103.264 223.333 PRESSAVG: 47855500 -0.733977 -18.0863 20.967 -18.0863 -53.5601 17.6087 20.967 17.6087 32.6912 GPRESSAVG: 47855500 -0.0663597 -18.3673 18.655 -16.5271 -54.2404 16.5069 22.6482 16.0556 32.0971 TIMING: 47855500 CPU: 58496.6, 0.00832952/step Wall: 58496.6, 0.00832952/step, 4.96185 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47855500 1861.0374 10318.8521 6790.0795 77.7688 -68006.9375 -382.9828 0.0000 0.0000 21847.8690 -27494.3135 308.7433 -49342.1825 -27332.6213 309.2586 380.8284 417.0052 310336.0416 -7.2010 -7.4032 PRESSURE: 47856000 644.194 116.385 -97.1849 116.385 690.447 375.504 -97.1849 375.504 122.212 GPRESSURE: 47856000 610.081 51.9062 -258.973 225.337 618.653 245.759 -219.184 218.636 273.956 PRESSAVG: 47856000 14.7377 17.8744 -17.1151 17.8744 -58.3478 53.8517 -17.1151 53.8517 -15.8658 GPRESSAVG: 47856000 13.0363 18.1845 -16.619 17.7224 -58.4023 55.484 -20.6294 54.0537 -15.0984 TIMING: 47856000 CPU: 58500.7, 0.00828627/step Wall: 58500.7, 0.00828626/step, 4.93493 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47856000 1882.3783 10566.0846 6880.0416 76.8690 -68124.5506 -279.3457 0.0000 0.0000 22020.0723 -26978.4506 311.1768 -48998.5229 -26814.8654 310.0428 485.6176 500.8968 311449.4631 -19.8253 -20.1548 LDB: ============= START OF LOAD BALANCING ============== 58505.4 LDB: ============== END OF LOAD BALANCING =============== 58505.4 LDB: =============== DONE WITH MIGRATION ================ 58505.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58505.8 LDB: Largest compute 754 load 0.043796 is 14.8% of average load 0.296284 LDB: Average compute 0.010203 is 3.4% of average load 0.296284 LDB: TIME 58505.8 LOAD: AVG 0.296284 MAX 0.323772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58505.8 LOAD: AVG 0.296284 MAX 0.323772 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58505.8 LOAD: AVG 0.296284 MAX 0.311794 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58505.8 LDB: =============== DONE WITH MIGRATION ================ 58505.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47856500 50.1687 -225.231 -348.656 -225.231 -167.276 -104.154 -348.656 -104.154 -35.1034 GPRESSURE: 47856500 -145.11 -270.262 -180.424 -99.9398 -223.457 -2.25705 -411.196 -257.671 226.239 PRESSAVG: 47856500 -49.2103 -33.4664 68.6287 -33.4664 52.6502 8.24417 68.6287 8.24417 10.883 GPRESSAVG: 47856500 -49.9728 -33.4125 68.9368 -31.5592 51.7168 8.80871 69.717 12.2437 11.3133 TIMING: 47856500 CPU: 58504.9, 0.00834543/step Wall: 58504.9, 0.00834544/step, 4.96901 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47856500 1862.1058 10435.5335 6891.4269 83.6051 -67925.2581 -462.0162 0.0000 0.0000 21989.4082 -27125.1947 310.7434 -49114.6029 -26951.7550 311.3568 -50.7370 -47.4428 310063.3356 4.7743 4.3525 PRESSURE: 47857000 91.3088 7.57728 -124.619 7.57728 165.126 -177.649 -124.619 -177.649 -223.852 GPRESSURE: 47857000 152.228 36.1325 -215.562 14.3281 161.431 -184.83 -5.91801 -198.658 -244.85 PRESSAVG: 47857000 13.5343 -45.4429 -57.167 -45.4429 38.3751 -26.407 -57.167 -26.407 44.8546 GPRESSAVG: 47857000 13.6064 -43.8847 -55.4387 -46.3421 37.6629 -26.5035 -58.3909 -28.0076 43.3019 TIMING: 47857000 CPU: 58509.1, 0.00833353/step Wall: 58509.1, 0.00833353/step, 4.96076 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47857000 1855.3434 10439.9028 6868.1729 86.4417 -67810.4756 -708.2314 0.0000 0.0000 22093.9103 -27174.9359 312.2202 -49268.8462 -27001.7204 311.5461 10.8609 22.9363 310781.9691 32.2547 31.5237 PRESSURE: 47857500 178.582 -385.169 -141.667 -385.169 110.598 -238.265 -141.667 -238.265 -114.266 GPRESSURE: 47857500 115.262 -428.675 47.4798 -392.53 194.806 -159.623 23.5279 -74.5034 -18.0897 PRESSAVG: 47857500 -87.733 11.4854 -20.8246 11.4854 91.8481 -69.7404 -20.8246 -69.7404 -19.3429 GPRESSAVG: 47857500 -89.1888 11.8524 -20.4271 11.0174 91.3851 -71.2702 -21.8385 -69.2338 -19.7327 TIMING: 47857500 CPU: 58513.2, 0.00829474/step Wall: 58513.2, 0.00829474/step, 4.93652 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47857500 1858.3213 10236.9967 6830.7842 78.6678 -68050.6080 -344.3185 0.0000 0.0000 21734.5621 -27655.5946 307.1421 -49390.1567 -27481.6534 309.5836 58.3043 97.3260 311471.7627 -5.0759 -5.8455 LDB: ============= START OF LOAD BALANCING ============== 58518.8 LDB: ============== END OF LOAD BALANCING =============== 58518.8 LDB: =============== DONE WITH MIGRATION ================ 58518.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58519.1 LDB: Largest compute 952 load 0.046055 is 15.6% of average load 0.296090 LDB: Average compute 0.010214 is 3.4% of average load 0.296090 LDB: TIME 58519.1 LOAD: AVG 0.29609 MAX 0.320772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58519.1 LOAD: AVG 0.29609 MAX 0.320772 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58519.1 LOAD: AVG 0.29609 MAX 0.312022 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58519.1 LDB: =============== DONE WITH MIGRATION ================ 58519.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47858000 -644.176 275.669 284.395 275.669 -545.047 247.388 284.395 247.388 473.11 GPRESSURE: 47858000 -673.946 153.366 245.976 191.443 -378.094 9.82468 148.282 -43.4459 434.467 PRESSAVG: 47858000 -28.5267 -5.0785 -1.31899 -5.0785 60.9932 -15.9376 -1.31899 -15.9376 -0.103644 GPRESSAVG: 47858000 -28.9163 -4.56174 -3.56206 -4.74716 61.4062 -15.3451 -2.74586 -15.9906 -0.616772 TIMING: 47858000 CPU: 58517.4, 0.00832852/step Wall: 58517.4, 0.00832852/step, 4.95547 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47858000 1869.0201 10255.2530 6859.9206 91.3889 -67798.3277 -581.2179 0.0000 0.0000 22052.5642 -27251.3988 311.6359 -49303.9630 -27080.4186 309.1441 -238.7043 -205.8576 310895.6459 10.7876 10.6244 PRESSURE: 47858500 34.6095 -60.9218 -51.1714 -60.9218 -249.45 312.123 -51.1714 312.123 349.49 GPRESSURE: 47858500 34.3961 169.668 -63.8701 48.3592 -169.79 302.329 -52.7526 151.004 284.578 PRESSAVG: 47858500 3.10749 -79.2358 -18.137 -79.2358 47.7055 -56.7264 -18.137 -56.7264 -18.8289 GPRESSAVG: 47858500 3.57415 -78.4998 -20.0553 -77.5431 46.0864 -57.0464 -15.6978 -56.5966 -17.9595 TIMING: 47858500 CPU: 58521.5, 0.00832346/step Wall: 58521.5, 0.00832346/step, 4.9513 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47858500 1861.6521 10373.9279 6842.2804 97.9039 -67784.4395 -582.3605 0.0000 0.0000 22080.1494 -27110.8864 312.0257 -49191.0357 -26933.8381 309.4546 44.8834 49.7280 310603.8721 10.6614 10.5670 PRESSURE: 47859000 518.827 118.264 168.692 118.264 1003.94 -277.217 168.692 -277.217 293.123 GPRESSURE: 47859000 547.013 -34.7616 31.9693 13.1698 969.486 -312.403 51.2892 -211.894 365.466 PRESSAVG: 47859000 -16.7262 21.782 60.4873 21.782 41.5196 -11.2845 60.4873 -11.2845 -11.1651 GPRESSAVG: 47859000 -17.6026 21.0774 61.2885 20.5547 43.0016 -8.64165 61.375 -10.8016 -9.51288 TIMING: 47859000 CPU: 58525.7, 0.00833572/step Wall: 58525.7, 0.00833572/step, 4.95744 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47859000 1838.0578 10469.9753 6866.2819 91.7196 -67742.2314 -554.6043 0.0000 0.0000 21787.8601 -27242.9411 307.8953 -49030.8012 -27064.3777 310.8317 605.2963 627.3217 310532.4299 4.5427 5.2954 PRESSURE: 47859500 391.684 -243.177 -40.6047 -243.177 -313.713 -148.808 -40.6047 -148.808 -142.869 GPRESSURE: 47859500 238.068 -255.386 66.479 -209.576 -204.004 -469.857 -160.842 -127.787 -91.1375 PRESSAVG: 47859500 -35.9068 -20.2466 -57.5895 -20.2466 93.673 -21.1537 -57.5895 -21.1537 -2.93434 GPRESSAVG: 47859500 -34.7782 -20.4825 -56.3898 -18.2068 95.1154 -20.7001 -60.9666 -21.259 -3.50003 TIMING: 47859500 CPU: 58529.8, 0.00829138/step Wall: 58529.8, 0.00829138/step, 4.92992 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47859500 1840.7245 10414.9552 6808.6786 85.0945 -67723.3254 -584.1121 0.0000 0.0000 21782.3668 -27375.6179 307.8176 -49157.9847 -27199.6298 311.1442 -21.6328 -19.0246 310760.8172 18.2773 18.9457 LDB: ============= START OF LOAD BALANCING ============== 58532.1 LDB: ============== END OF LOAD BALANCING =============== 58532.1 LDB: =============== DONE WITH MIGRATION ================ 58532.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58532.4 LDB: Largest compute 952 load 0.045104 is 15.2% of average load 0.296791 LDB: Average compute 0.010226 is 3.4% of average load 0.296791 LDB: TIME 58532.4 LOAD: AVG 0.296791 MAX 0.32081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58532.4 LOAD: AVG 0.296791 MAX 0.32081 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58532.4 LOAD: AVG 0.296791 MAX 0.312775 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58532.4 LDB: =============== DONE WITH MIGRATION ================ 58532.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47860000 WRITING COORDINATES TO RESTART FILE AT STEP 47860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47860000 -196.611 -371.307 221.869 -371.307 -26.433 -212.081 221.869 -212.081 -549.386 GPRESSURE: 47860000 -220.911 -229.494 327.779 -224.957 79.7577 -182.397 180.742 -109.505 -583.776 PRESSAVG: 47860000 -70.7901 -89.2562 66.6197 -89.2562 22.9782 -61.8738 66.6197 -61.8738 -10.912 GPRESSAVG: 47860000 -71.0136 -90.8262 66.4338 -90.5088 24.3483 -61.2189 69.1608 -61.913 -10.595 TIMING: 47860000 CPU: 58534, 0.00835528/step Wall: 58534, 0.00835528/step, 4.96675 hours remaining, 3852.328125 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: 47860000 1847.4047 10315.3409 6792.1823 82.5496 -67583.4395 -676.5318 0.0000 0.0000 21798.9349 -27423.5590 308.0518 -49222.4938 -27251.5219 308.3020 -257.4764 -241.6432 311455.1977 -19.5746 -19.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47860000 PRESSURE: 47860500 -164.703 443.666 -133.72 443.666 -156.044 225.737 -133.72 225.737 588.659 GPRESSURE: 47860500 54.0489 275.899 -266.252 524.886 -81.4955 142.889 98.1675 -30.0544 394.457 PRESSAVG: 47860500 17.3785 -5.28418 9.02939 -5.28418 32.0939 34.5868 9.02939 34.5868 8.6155 GPRESSAVG: 47860500 17.0906 -5.40764 8.27215 -5.29828 28.8235 32.726 12.4374 32.7156 10.2652 TIMING: 47860500 CPU: 58538.2, 0.00832352/step Wall: 58538.2, 0.00832352/step, 4.94671 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47860500 1848.6779 10315.5226 6806.7984 94.9652 -67880.5256 -539.0033 0.0000 0.0000 21765.2613 -27588.3035 307.5759 -49353.5648 -27419.8425 308.6360 89.3041 122.3367 311271.9773 19.3626 18.7264 PRESSURE: 47861000 94.9172 263.574 -376.895 263.574 -125.832 469.308 -376.895 469.308 -387.009 GPRESSURE: 47861000 -63.5559 309.954 -448.466 224.379 -90.1958 354.725 -295.911 322.62 -195.83 PRESSAVG: 47861000 -43.3794 3.13587 21.6047 3.13587 44.6969 8.23546 21.6047 8.23546 -28.1638 GPRESSAVG: 47861000 -42.4902 4.00823 22.7118 2.58696 46.0965 6.45195 22.0281 8.14567 -29.543 TIMING: 47861000 CPU: 58542.3, 0.00832553/step Wall: 58542.3, 0.00832553/step, 4.94675 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47861000 1833.6875 10373.2992 6845.2046 87.0674 -67557.5755 -802.4214 0.0000 0.0000 21836.6815 -27384.0567 308.5852 -49220.7382 -27207.8219 309.1004 -139.3078 -116.5273 310008.2663 -8.9488 -8.6456 LDB: ============= START OF LOAD BALANCING ============== 58545.4 LDB: ============== END OF LOAD BALANCING =============== 58545.4 LDB: =============== DONE WITH MIGRATION ================ 58545.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58545.8 LDB: Largest compute 952 load 0.045137 is 15.2% of average load 0.296829 LDB: Average compute 0.010244 is 3.5% of average load 0.296829 LDB: TIME 58545.8 LOAD: AVG 0.296829 MAX 0.323222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58545.8 LOAD: AVG 0.296829 MAX 0.323222 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58545.8 LOAD: AVG 0.296829 MAX 0.311599 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58545.8 LDB: =============== DONE WITH MIGRATION ================ 58545.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47861500 486.914 -448.361 -23.2378 -448.361 -126.255 -43.2803 -23.2378 -43.2803 279.667 GPRESSURE: 47861500 438.793 -209.386 -134.404 -401.677 -57.9821 160.801 -195.94 -154.581 350.966 PRESSAVG: 47861500 -94.4858 7.64269 -28.8503 7.64269 46.8945 25.9712 -28.8503 25.9712 -15.2591 GPRESSAVG: 47861500 -95.9603 8.69545 -29.3344 7.3709 48.1448 26.5082 -29.2237 24.4891 -16.1924 TIMING: 47861500 CPU: 58546.5, 0.00836107/step Wall: 58546.5, 0.00836107/step, 4.96671 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47861500 1820.4823 10283.4962 6865.5180 90.3168 -67903.7221 -557.2891 0.0000 0.0000 22058.5788 -27342.6191 311.7209 -49401.1979 -27169.4894 309.7534 213.4417 243.9259 310810.7921 -20.9501 -21.3360 PRESSURE: 47862000 109.32 -41.9581 218.379 -41.9581 152.608 53.2083 218.379 53.2083 -161.506 GPRESSURE: 47862000 259.973 -237.757 157.325 -5.59533 140.883 118.242 85.6997 -76.3719 -267.127 PRESSAVG: 47862000 3.2049 -29.3093 -64.9648 -29.3093 -40.1834 49.8763 -64.9648 49.8763 -3.38978 GPRESSAVG: 47862000 2.78206 -30.1386 -63.769 -29.8175 -39.5295 50.2915 -65.3732 51.1307 -2.45358 TIMING: 47862000 CPU: 58550.7, 0.0083481/step Wall: 58550.7, 0.0083481/step, 4.95784 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47862000 1865.9005 10355.9918 6815.9870 84.1302 -67677.9764 -733.2500 0.0000 0.0000 22062.6415 -27226.5754 311.7783 -49289.2169 -27051.3952 309.7211 33.4740 44.5763 310889.7287 -13.4561 -13.0670 PRESSURE: 47862500 362.877 65.9631 -217.628 65.9631 616.931 140.53 -217.628 140.53 -314.271 GPRESSURE: 47862500 561.946 73.4762 -106.485 105.081 535.492 93.79 -155.703 88.849 -358.177 PRESSAVG: 47862500 66.6988 -27.2039 0.224979 -27.2039 -78.3531 10.7103 0.224979 10.7103 15.3973 GPRESSAVG: 47862500 68.8711 -30.2659 2.047 -25.6192 -75.7798 10.7899 -1.60203 10.0115 15.898 TIMING: 47862500 CPU: 58554.9, 0.0083214/step Wall: 58554.9, 0.0083214/step, 4.94083 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47862500 1873.4705 10318.3406 6875.5100 72.7879 -67810.9178 -588.2733 0.0000 0.0000 22057.1211 -27201.9610 311.7003 -49259.0821 -27027.7663 310.4199 221.8457 246.4204 309938.7580 1.2477 2.9964 LDB: ============= START OF LOAD BALANCING ============== 58558.8 LDB: ============== END OF LOAD BALANCING =============== 58558.8 LDB: =============== DONE WITH MIGRATION ================ 58558.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58559.1 LDB: Largest compute 952 load 0.041834 is 14.1% of average load 0.296189 LDB: Average compute 0.010239 is 3.5% of average load 0.296189 LDB: TIME 58559.1 LOAD: AVG 0.296189 MAX 0.31927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58559.1 LOAD: AVG 0.296189 MAX 0.31927 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58559.1 LOAD: AVG 0.296189 MAX 0.312337 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58559.1 LDB: =============== DONE WITH MIGRATION ================ 58559.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47863000 218.435 -486.561 250.418 -486.561 313.737 187.605 250.418 187.605 394.296 GPRESSURE: 47863000 293.76 -209.635 197.477 -479.932 338.217 221.931 46.8567 -3.82246 354.596 PRESSAVG: 47863000 -64.4357 -42.1737 3.91832 -42.1737 29.8095 -1.10718 3.91832 -1.10718 -13.8965 GPRESSAVG: 47863000 -65.515 -40.0003 3.69897 -42.8481 28.0817 -0.274784 5.39389 -1.54219 -13.2167 TIMING: 47863000 CPU: 58559.1, 0.00841531/step Wall: 58559.1, 0.00841531/step, 4.99542 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47863000 1847.7720 10288.6635 6873.2975 89.3275 -68002.1451 -379.9688 0.0000 0.0000 21832.9147 -27450.1387 308.5319 -49283.0534 -27278.1424 310.1949 308.8228 328.8577 310245.2038 -16.1742 -16.8833 PRESSURE: 47863500 -139.689 -184.668 140.169 -184.668 -303.448 108.098 140.169 108.098 -298.903 GPRESSURE: 47863500 -9.08607 -52.3179 -27.5173 -269.743 -192.843 134.409 -26.4164 88.2066 -442.637 PRESSAVG: 47863500 94.4553 42.516 -40.3086 42.516 -128.301 50.0447 -40.3086 50.0447 0.356056 GPRESSAVG: 47863500 92.8972 44.4429 -42.3325 41.4343 -129.292 51.431 -40.8218 49.1237 0.704625 TIMING: 47863500 CPU: 58563.2, 0.00833397/step Wall: 58563.2, 0.00833397/step, 4.94598 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47863500 1858.0485 10277.3008 6800.9036 77.9222 -67596.8088 -680.9213 0.0000 0.0000 21993.9450 -27269.6100 310.8075 -49263.5550 -27096.4046 309.3554 -247.3466 -214.8551 310785.4896 -11.1633 -11.8968 PRESSURE: 47864000 -200.576 -315.581 95.5659 -315.581 -177.903 69.6701 95.5659 69.6701 64.084 GPRESSURE: 47864000 -193.683 -313.463 195.685 -338.613 -177.681 140.085 -1.92838 43.5514 40.4749 PRESSAVG: 47864000 86.2801 0.012173 -74.8783 0.012173 -49.1534 -3.92655 -74.8783 -3.92655 -24.2528 GPRESSAVG: 47864000 87.9926 0.715322 -74.1174 0.747316 -48.4154 -4.82442 -75.9379 -1.44414 -24.3208 TIMING: 47864000 CPU: 58567.4, 0.0083718/step Wall: 58567.4, 0.0083718/step, 4.96727 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47864000 1881.7603 10515.6292 6891.1207 82.6120 -67443.6272 -742.4203 0.0000 0.0000 21978.9049 -26836.0203 310.5950 -48814.9252 -26663.7897 312.1635 -104.7983 -110.2965 311964.9319 4.2913 5.0855 LDB: ============= START OF LOAD BALANCING ============== 58572.2 LDB: ============== END OF LOAD BALANCING =============== 58572.2 LDB: =============== DONE WITH MIGRATION ================ 58572.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58572.5 LDB: Largest compute 952 load 0.042577 is 14.3% of average load 0.297073 LDB: Average compute 0.010252 is 3.5% of average load 0.297073 LDB: TIME 58572.5 LOAD: AVG 0.297073 MAX 0.325662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58572.5 LOAD: AVG 0.297073 MAX 0.325662 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58572.5 LOAD: AVG 0.297073 MAX 0.312729 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58572.5 LDB: =============== DONE WITH MIGRATION ================ 58572.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47864500 307.422 -189.538 -101.529 -189.538 106.141 -209.238 -101.529 -209.238 539.607 GPRESSURE: 47864500 201.495 -147.133 34.5609 -212.634 303.488 -16.2449 -99.8171 30.6944 517.296 PRESSAVG: 47864500 86.0226 -23.7213 -37.8838 -23.7213 -12.881 -40.0113 -37.8838 -40.0113 13.9845 GPRESSAVG: 47864500 86.0513 -22.3432 -36.5612 -26.1255 -15.846 -43.2245 -34.7642 -39.7899 14.4739 TIMING: 47864500 CPU: 58571.6, 0.00839024/step Wall: 58571.6, 0.00839024/step, 4.97704 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47864500 1847.0573 10366.5199 6887.4064 86.3549 -67850.1565 -601.2214 0.0000 0.0000 22038.7331 -27225.3064 311.4405 -49264.0394 -27050.6481 310.7996 317.7233 340.7594 310197.4926 29.0420 28.2264 WRITING COORDINATES TO DCD FILE AT STEP 47865000 WRITING COORDINATES TO RESTART FILE AT STEP 47865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47865000 480.984 -158.143 -129.663 -158.143 243.89 -190.272 -129.663 -190.272 153.89 GPRESSURE: 47865000 463.209 -77.4684 -117.525 86.7362 183.757 -181.799 -103.573 -92.0317 229.113 PRESSAVG: 47865000 -19.0983 -3.39486 -5.33403 -3.39486 53.5494 -58.6218 -5.33403 -58.6218 -30.6747 GPRESSAVG: 47865000 -19.8873 -5.7788 -7.42336 -0.923064 52.759 -58.1317 -5.03011 -59.1216 -31.0298 TIMING: 47865000 CPU: 58575.8, 0.00833094/step Wall: 58575.8, 0.00833094/step, 4.94071 hours remaining, 3852.328125 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: 47865000 1879.8603 10377.9703 6887.1894 81.3477 -67892.9797 -579.5022 0.0000 0.0000 21970.7696 -27275.3446 310.4800 -49246.1142 -27107.2725 310.3899 292.9215 292.0262 309223.3072 1.2588 0.6140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47865000 PRESSURE: 47865500 -189.833 -49.0801 22.4216 -49.0801 342.204 95.6928 22.4216 95.6928 556.321 GPRESSURE: 47865500 -201.713 165.491 170.161 -8.65577 405.271 59.6802 186.298 -92.8597 561.101 PRESSAVG: 47865500 -20.6643 2.39453 1.09761 2.39453 -11.501 33.8354 1.09761 33.8354 7.11664 GPRESSAVG: 47865500 -18.4317 2.12957 0.107414 0.457136 -10.173 32.6961 3.22517 31.7688 6.25948 TIMING: 47865500 CPU: 58580, 0.0083901/step Wall: 58580, 0.0083901/step, 4.97463 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47865500 1879.6584 10297.0155 6873.6201 87.3900 -67983.6524 -611.0048 0.0000 0.0000 21996.4948 -27460.4785 310.8436 -49456.9733 -27285.5853 309.5386 236.2304 254.8863 309620.1183 -8.3495 -7.4484 LDB: ============= START OF LOAD BALANCING ============== 58585.5 LDB: ============== END OF LOAD BALANCING =============== 58585.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58585.6 LDB: ============= START OF LOAD BALANCING ============== 58585.9 LDB: Largest compute 1114 load 0.041088 is 13.8% of average load 0.297086 LDB: Average compute 0.010243 is 3.4% of average load 0.297086 LDB: TIME 58585.9 LOAD: AVG 0.297086 MAX 0.317961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58585.9 LOAD: AVG 0.297086 MAX 0.317961 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58585.9 LOAD: AVG 0.297086 MAX 0.31309 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58585.9 LDB: =============== DONE WITH MIGRATION ================ 58585.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47866000 207.05 -252.041 -257.311 -252.041 52.9677 91.154 -257.311 91.154 -182.699 GPRESSURE: 47866000 396.864 -84.8121 -261.433 -239.06 93.8819 123.634 -101.325 10.0926 -299.072 PRESSAVG: 47866000 76.9758 -5.56869 13.5245 -5.56869 -59.9037 17.2392 13.5245 17.2392 23.1462 GPRESSAVG: 47866000 80.2383 -6.30497 14.23 -4.68072 -61.5027 17.5239 14.0787 16.0576 23.505 TIMING: 47866000 CPU: 58584.2, 0.00837438/step Wall: 58584.2, 0.00837438/step, 4.96415 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47866000 1857.9488 10419.6822 6920.1366 90.5517 -67848.3998 -642.0004 0.0000 0.0000 21838.5056 -27363.5752 308.6109 -49202.0808 -27199.2143 309.8103 25.7730 63.8912 310635.3406 13.4061 14.0802 PRESSURE: 47866500 269.086 290.11 144.826 290.11 -53.1596 -466.322 144.826 -466.322 -431.864 GPRESSURE: 47866500 220.766 290.391 123.664 266.704 -121.804 -429.966 -144.016 -389.463 -226.697 PRESSAVG: 47866500 16.1364 -22.5546 -57.1793 -22.5546 -4.9584 -1.45026 -57.1793 -1.45026 -1.89883 GPRESSAVG: 47866500 14.8706 -21.2451 -57.9008 -24.9607 -4.54286 -0.756059 -60.2292 -0.246126 -1.69348 TIMING: 47866500 CPU: 58588.3, 0.00831216/step Wall: 58588.3, 0.00831216/step, 4.92611 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47866500 1842.8480 10521.4204 6870.3085 87.7606 -67746.9220 -559.7848 0.0000 0.0000 22021.0257 -26963.3437 311.1902 -48984.3693 -26795.5905 311.7567 -71.9792 -42.5786 311397.6213 3.0931 2.8781 PRESSURE: 47867000 -177.332 -370.804 -460.19 -370.804 -537.587 621.898 -460.19 621.898 -97.3983 GPRESSURE: 47867000 -65.1704 -176.004 -645.73 -163.616 -601.263 466.458 -445.23 783 -90.4273 PRESSAVG: 47867000 125.437 -6.12536 -61.834 -6.12536 -71.3507 11.478 -61.834 11.478 10.6321 GPRESSAVG: 47867000 125.816 -3.60328 -63.7525 -6.25441 -71.1778 11.0243 -61.7037 10.3516 10.5655 TIMING: 47867000 CPU: 58592.5, 0.00831874/step Wall: 58592.5, 0.00831874/step, 4.92885 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47867000 1845.5718 10377.6775 6899.8765 78.1714 -67478.4656 -810.8665 0.0000 0.0000 22081.0951 -27006.9398 312.0391 -49088.0349 -26834.2524 311.6655 -270.7726 -252.2868 310141.3911 21.5728 21.7347 PRESSURE: 47867500 58.248 61.5471 -200.526 61.5471 -203.528 -40.0794 -200.526 -40.0794 101.268 GPRESSURE: 47867500 53.7812 40.002 -248.531 -44.7085 -157.618 133.201 -28.7596 -9.98925 153.351 PRESSAVG: 47867500 28.2176 -11.7679 -16.3452 -11.7679 -98.4512 52.3825 -16.3452 52.3825 22.9475 GPRESSAVG: 47867500 25.5966 -10.8028 -16.8997 -13.5432 -100.907 50.6333 -15.3534 52.6659 24.6184 TIMING: 47867500 CPU: 58596.6, 0.00830612/step Wall: 58596.6, 0.00830612/step, 4.92022 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47867500 1861.3403 10271.8642 6889.7761 86.9509 -67889.0605 -617.5320 0.0000 0.0000 21934.0501 -27462.6109 309.9611 -49396.6610 -27290.9663 311.0521 -14.6707 16.5049 310146.1406 -15.7620 -16.8973 LDB: ============= START OF LOAD BALANCING ============== 58598.9 LDB: ============== END OF LOAD BALANCING =============== 58598.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58598.9 LDB: ============= START OF LOAD BALANCING ============== 58599.2 LDB: Largest compute 952 load 0.045225 is 15.2% of average load 0.298438 LDB: Average compute 0.010269 is 3.4% of average load 0.298438 LDB: TIME 58599.2 LOAD: AVG 0.298438 MAX 0.325009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58599.2 LOAD: AVG 0.298438 MAX 0.325009 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58599.2 LOAD: AVG 0.298438 MAX 0.314585 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58599.2 LDB: =============== DONE WITH MIGRATION ================ 58599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47868000 33.7269 -83.4547 -449.628 -83.4547 591.766 -3.81099 -449.628 -3.81099 -190.16 GPRESSURE: 47868000 45.6318 -261.635 -403.657 -58.5026 729.286 29.0879 -496.844 11.2912 -245.584 PRESSAVG: 47868000 63.5601 -2.10969 56.3675 -2.10969 -45.5679 20.5964 56.3675 20.5964 39.0106 GPRESSAVG: 47868000 62.8771 -1.87492 55.6432 -3.41394 -46.0521 20.5481 57.2573 21.207 39.6958 TIMING: 47868000 CPU: 58600.9, 0.00845659/step Wall: 58600.9, 0.00845659/step, 5.00818 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47868000 1839.3741 10439.3373 6857.1978 75.9155 -67941.9832 -414.2354 0.0000 0.0000 21852.2899 -27292.1040 308.8057 -49144.3939 -27122.6843 309.9836 145.1107 176.4446 309823.2770 19.0009 18.8403 PRESSURE: 47868500 -128.276 -230.169 -288.486 -230.169 -35.8886 -138.152 -288.486 -138.152 335.043 GPRESSURE: 47868500 -122.276 -135.969 -320.424 -231.412 45.0657 -181.444 -299.199 -33.3905 302.673 PRESSAVG: 47868500 49.2686 5.83955 -62.3707 5.83955 8.85335 -49.3246 -62.3707 -49.3246 -2.38906 GPRESSAVG: 47868500 49.3528 6.87657 -61.7295 4.52689 7.61951 -47.6026 -65.8275 -47.4829 0.194848 TIMING: 47868500 CPU: 58605.1, 0.00845463/step Wall: 58605.1, 0.00845463/step, 5.00584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47868500 1894.6909 10244.1256 6878.2530 83.8413 -67644.7862 -719.5898 0.0000 0.0000 22010.0115 -27253.4538 311.0346 -49263.4652 -27086.5709 310.5218 56.9594 75.1542 308790.5776 18.5776 19.0557 PRESSURE: 47869000 -270.924 -124.423 323.373 -124.423 -106.145 145.253 323.373 145.253 455.407 GPRESSURE: 47869000 -91.1667 7.68387 272.124 -34.54 -161.396 146.96 386.07 -118.416 413.048 PRESSAVG: 47869000 -32.8757 -12.6376 -33.9346 -12.6376 45.1526 -42.1723 -33.9346 -42.1723 13.1442 GPRESSAVG: 47869000 -32.1525 -13.1885 -34.0359 -12.5973 45.694 -42.2596 -30.3848 -42.3017 12.8725 TIMING: 47869000 CPU: 58609.3, 0.00842279/step Wall: 58609.3, 0.00842279/step, 4.98583 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47869000 1894.9460 10333.7421 6879.0727 88.8518 -67319.3831 -745.5669 0.0000 0.0000 21887.9029 -26980.4344 309.3090 -48868.3373 -26802.2450 310.9668 26.1126 53.4953 311957.2411 8.4737 8.8047 LDB: ============= START OF LOAD BALANCING ============== 58612.4 LDB: ============== END OF LOAD BALANCING =============== 58612.4 LDB: =============== DONE WITH MIGRATION ================ 58612.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58612.7 LDB: Largest compute 952 load 0.044166 is 14.7% of average load 0.300388 LDB: Average compute 0.010258 is 3.4% of average load 0.300388 LDB: TIME 58612.7 LOAD: AVG 0.300388 MAX 0.31988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58612.7 LOAD: AVG 0.300388 MAX 0.31988 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58612.7 LOAD: AVG 0.300388 MAX 0.316638 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58612.7 LDB: =============== DONE WITH MIGRATION ================ 58612.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47869500 -241.8 92.1041 -446.558 92.1041 -396.279 -379.689 -446.558 -379.689 -485.418 GPRESSURE: 47869500 -298.759 -6.77274 -411.277 30.4275 -285.953 -507.596 -618.677 -401.744 -428.168 PRESSAVG: 47869500 -22.4253 -0.521836 3.43203 -0.521836 38.06 -21.605 3.43203 -21.605 6.07875 GPRESSAVG: 47869500 -21.3432 0.262566 2.00777 1.47297 38.7151 -20.8579 4.46902 -21.3402 5.30603 TIMING: 47869500 CPU: 58613.5, 0.0084532/step Wall: 58613.5, 0.0084532/step, 5.00265 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47869500 1934.7474 10408.8327 6839.1706 75.7848 -67450.6691 -786.6409 0.0000 0.0000 21941.0305 -27037.7439 310.0598 -48978.7744 -26864.0235 310.7661 -374.4988 -337.6269 311356.5687 7.2378 7.5593 WRITING COORDINATES TO DCD FILE AT STEP 47870000 WRITING COORDINATES TO RESTART FILE AT STEP 47870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47870000 -361.854 -253.633 -78.7612 -253.633 -290.611 -482.462 -78.7612 -482.462 -503.596 GPRESSURE: 47870000 -329.418 -144.565 -77.9216 -148.95 -261.427 -609.356 -190.898 -300.729 -524.343 PRESSAVG: 47870000 31.4479 20.4486 25.8742 20.4486 -31.6424 -118.08 25.8742 -118.08 18.1636 GPRESSAVG: 47870000 32.5636 19.9695 26.3441 17.8339 -32.0954 -118.516 23.5352 -116.48 19.1768 TIMING: 47870000 CPU: 58617.7, 0.00842615/step Wall: 58617.7, 0.00842615/step, 4.98547 hours remaining, 3852.328125 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: 47870000 1835.2806 10349.9118 6875.3981 84.8841 -67805.4758 -661.7014 0.0000 0.0000 21767.8827 -27553.8197 307.6129 -49321.7024 -27376.5620 309.3963 -385.3536 -371.7294 310930.0440 5.9897 6.5483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47870000 PRESSURE: 47870500 345.514 478.604 242.68 478.604 -400.909 316.851 242.68 316.851 -315.003 GPRESSURE: 47870500 283.553 340.938 282.183 236.916 -268.592 207.916 285.717 165.753 -353.3 PRESSAVG: 47870500 62.0687 5.36958 -12.1479 5.36958 -30.7158 -111.517 -12.1479 -111.517 -41.0491 GPRESSAVG: 47870500 60.292 4.37078 -11.1507 5.74239 -30.6677 -112.278 -11.907 -111.139 -40.6233 TIMING: 47870500 CPU: 58622, 0.00843573/step Wall: 58622, 0.00843573/step, 4.98997 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47870500 1889.0843 10284.4575 6876.1651 77.3412 -67797.9892 -514.7283 0.0000 0.0000 21902.3878 -27283.2817 309.5137 -49185.6695 -27100.2737 309.8550 -123.4659 -112.7798 311264.0588 -3.2321 -3.6663 LDB: ============= START OF LOAD BALANCING ============== 58625.9 LDB: ============== END OF LOAD BALANCING =============== 58625.9 LDB: =============== DONE WITH MIGRATION ================ 58625.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58626.2 LDB: Largest compute 952 load 0.045161 is 15.2% of average load 0.297194 LDB: Average compute 0.010239 is 3.4% of average load 0.297194 LDB: TIME 58626.2 LOAD: AVG 0.297194 MAX 0.318138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58626.2 LOAD: AVG 0.297194 MAX 0.318138 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58626.2 LOAD: AVG 0.297194 MAX 0.31338 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58626.2 LDB: =============== DONE WITH MIGRATION ================ 58626.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47871000 87.1756 52.8508 158.343 52.8508 54.5538 263.637 158.343 263.637 -178.928 GPRESSURE: 47871000 142.616 -191.104 158.528 39.492 -88.794 323.745 -162.672 133.755 -99.9109 PRESSAVG: 47871000 53.2205 67.3346 12.9932 67.3346 -31.8604 -9.15429 12.9932 -9.15429 38.9487 GPRESSAVG: 47871000 54.2768 64.3949 12.3821 67.5817 -31.2768 -8.82373 12.2312 -9.29769 38.1148 TIMING: 47871000 CPU: 58626.2, 0.00846708/step Wall: 58626.2, 0.00846708/step, 5.00734 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47871000 1832.5132 10288.8145 6815.1042 88.3346 -67595.8877 -754.8656 0.0000 0.0000 21850.9059 -27475.0809 308.7862 -49325.9868 -27308.2354 308.7920 -12.3994 -15.3628 311397.7598 20.1029 20.3716 PRESSURE: 47871500 -70.8755 28.421 324.536 28.421 -242.852 -118.544 324.536 -118.544 -378.679 GPRESSURE: 47871500 72.0838 -70.6251 493.239 12.7819 -240.456 -36.7045 126.457 -362.722 -422.502 PRESSAVG: 47871500 75.5262 40.0387 7.49101 40.0387 -46.3043 5.45652 7.49101 5.45652 -6.29734 GPRESSAVG: 47871500 77.0154 41.8842 8.05535 38.5783 -44.6422 7.80539 6.07746 5.45286 -6.65624 TIMING: 47871500 CPU: 58630.4, 0.00845038/step Wall: 58630.4, 0.00845037/step, 4.99628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47871500 1836.5213 10292.0542 6817.2463 74.1670 -67504.3117 -807.9743 0.0000 0.0000 21926.3178 -27365.9794 309.8519 -49292.2972 -27197.5800 308.7207 -230.8020 -196.9582 311594.3888 7.6415 8.5723 PRESSURE: 47872000 213.741 -278.582 -26.4636 -278.582 720.691 -109.278 -26.4636 -109.278 54.2338 GPRESSURE: 47872000 207.608 -313.902 -38.9337 -313.655 652.457 -90.3055 -96.0217 305.501 130.333 PRESSAVG: 47872000 92.95 48.8642 71.713 48.8642 -63.2735 -38.5316 71.713 -38.5316 -33.8856 GPRESSAVG: 47872000 90.649 49.631 70.5696 51.3593 -63.2597 -39.8363 71.4377 -35.9826 -31.6588 TIMING: 47872000 CPU: 58634.7, 0.00846941/step Wall: 58634.7, 0.00846941/step, 5.00636 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47872000 1794.5456 10432.8080 6817.8679 75.6534 -67877.5442 -615.1387 0.0000 0.0000 21832.4876 -27539.3204 308.5259 -49371.8080 -27367.2062 308.3062 329.5554 330.1326 310022.6772 -1.4030 -1.4232 LDB: ============= START OF LOAD BALANCING ============== 58639.4 LDB: ============== END OF LOAD BALANCING =============== 58639.4 LDB: =============== DONE WITH MIGRATION ================ 58639.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58639.8 LDB: Largest compute 754 load 0.042425 is 14.2% of average load 0.298384 LDB: Average compute 0.010236 is 3.4% of average load 0.298384 LDB: TIME 58639.8 LOAD: AVG 0.298384 MAX 0.321482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58639.8 LOAD: AVG 0.298384 MAX 0.321482 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58639.8 LOAD: AVG 0.298384 MAX 0.314323 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58639.8 LDB: =============== DONE WITH MIGRATION ================ 58639.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47872500 286.143 -31.3018 62.4609 -31.3018 65.8217 531.435 62.4609 531.435 446.819 GPRESSURE: 47872500 239.238 12.6285 -77.8377 -142.616 143.874 551.336 41.7224 574.613 376.535 PRESSAVG: 47872500 -7.69707 -32.8989 -70.6444 -32.8989 45.3966 53.477 -70.6444 53.477 -28.8892 GPRESSAVG: 47872500 -8.51723 -33.2265 -70.8389 -33.9603 44.5258 53.64 -70.9206 54.9348 -29.894 TIMING: 47872500 CPU: 58638.9, 0.00850381/step Wall: 58638.9, 0.00850381/step, 5.02552 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47872500 1849.7222 10332.0667 6886.4836 85.2022 -67895.0037 -579.4833 0.0000 0.0000 21859.6092 -27461.4031 308.9092 -49321.0124 -27292.8350 308.1191 266.2613 253.2159 310216.2419 2.9368 2.0382 PRESSURE: 47873000 -52.8224 0.310966 -389.002 0.310966 -714.494 70.0073 -389.002 70.0073 -248.429 GPRESSURE: 47873000 -145.127 -36.8435 -323.927 -194.566 -554.675 1.98317 -342.19 122.741 -232.092 PRESSAVG: 47873000 13.9694 -10.3994 -42.8559 -10.3994 16.2275 45.5537 -42.8559 45.5537 16.0374 GPRESSAVG: 47873000 13.4982 -11.4772 -44.3787 -9.34376 16.7124 44.0221 -41.961 44.4339 15.0818 TIMING: 47873000 CPU: 58643.1, 0.00842153/step Wall: 58643.1, 0.00842153/step, 4.97572 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47873000 1892.5490 10361.0638 6930.5064 78.8202 -68086.3939 -469.9089 0.0000 0.0000 21890.7554 -27402.6079 309.3493 -49293.3632 -27225.4107 309.4164 -338.5818 -310.6313 310320.7660 15.4114 15.0974 PRESSURE: 47873500 122.98 -211.946 522.106 -211.946 -454.951 111.35 522.106 111.35 605.205 GPRESSURE: 47873500 229.196 87.5832 468.631 -77.1873 -386.256 49.1896 478.177 3.34003 428.943 PRESSAVG: 47873500 30.6466 -12.422 -73.3299 -12.422 13.134 4.22736 -73.3299 4.22736 -27.2862 GPRESSAVG: 47873500 30.703 -10.5756 -74.0772 -13.9968 11.9598 3.02928 -74.7095 4.38137 -28.022 TIMING: 47873500 CPU: 58647.3, 0.00840292/step Wall: 58647.3, 0.00840292/step, 4.96356 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47873500 1917.2675 10529.2794 6825.4144 94.1388 -67790.8265 -743.6965 0.0000 0.0000 22177.6903 -26990.7326 313.4041 -49168.4229 -26830.9898 310.5341 91.0780 90.6277 310791.8897 5.4981 4.8803 LDB: ============= START OF LOAD BALANCING ============== 58652.9 LDB: ============== END OF LOAD BALANCING =============== 58652.9 LDB: =============== DONE WITH MIGRATION ================ 58652.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58653.2 LDB: Largest compute 952 load 0.044767 is 15.0% of average load 0.298569 LDB: Average compute 0.010243 is 3.4% of average load 0.298569 LDB: TIME 58653.2 LOAD: AVG 0.298569 MAX 0.32066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58653.2 LOAD: AVG 0.298569 MAX 0.32066 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58653.2 LOAD: AVG 0.298569 MAX 0.314608 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58653.2 LDB: =============== DONE WITH MIGRATION ================ 58653.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47874000 -360.457 -119.994 362.008 -119.994 141.755 -205.493 362.008 -205.493 160.36 GPRESSURE: 47874000 -202.45 -211.376 380.28 -107.074 190.21 -206.786 220.358 -480.129 50.5131 PRESSAVG: 47874000 42.6695 39.131 -48.3039 39.131 -17.0364 -19.8666 -48.3039 -19.8666 46.42 GPRESSAVG: 47874000 43.7207 39.598 -47.7071 37.3509 -16.377 -20.2949 -49.8755 -20.7878 44.3102 TIMING: 47874000 CPU: 58651.5, 0.00840349/step Wall: 58651.5, 0.00840349/step, 4.96273 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47874000 1874.2897 10477.6743 6859.0984 88.6303 -67715.1957 -685.6859 0.0000 0.0000 22111.3536 -26989.8353 312.4667 -49101.1889 -26813.2054 312.5231 -19.4475 12.7580 310493.5708 24.0177 23.8846 PRESSURE: 47874500 261.874 501.608 -90.4993 501.608 -53.4372 15.1555 -90.4993 15.1555 526.142 GPRESSURE: 47874500 425.666 212.443 -26.4473 425.952 91.6422 -52.5197 -53.9147 250.046 290.985 PRESSAVG: 47874500 46.9895 56.7928 -58.5218 56.7928 -20.1949 -82.4049 -58.5218 -82.4049 11.0832 GPRESSAVG: 47874500 49.3312 54.8332 -59.2629 58.4451 -19.7937 -80.0891 -57.8132 -83.5936 11.2607 TIMING: 47874500 CPU: 58655.8, 0.00846666/step Wall: 58655.8, 0.00846666/step, 4.99886 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47874500 1888.8965 10464.8178 6898.7349 77.6956 -67763.8085 -624.3165 0.0000 0.0000 21924.9640 -27133.0162 309.8327 -49057.9802 -26965.2621 311.3400 244.8595 269.4309 311004.5245 12.6259 13.5994 WRITING COORDINATES TO DCD FILE AT STEP 47875000 WRITING COORDINATES TO RESTART FILE AT STEP 47875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47875000 -461.822 -233.893 85.4125 -233.893 -416.095 25.6248 85.4125 25.6248 10.5703 GPRESSURE: 47875000 -463.353 -344.608 236.089 -280.51 -362.48 -119.635 116.279 -28.6788 -23.4132 PRESSAVG: 47875000 -42.9503 64.0928 21.2389 64.0928 -0.667081 -80.9225 21.2389 -80.9225 11.2792 GPRESSAVG: 47875000 -44.6816 65.8501 21.7414 62.8612 -0.520266 -82.1198 21.1263 -79.8811 13.0479 TIMING: 47875000 CPU: 58660, 0.00848775/step Wall: 58660, 0.00848775/step, 5.01013 hours remaining, 3852.328125 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: 47875000 1877.5895 10260.7575 6833.0442 83.7047 -67943.4696 -626.6313 0.0000 0.0000 21963.8018 -27551.2032 310.3816 -49515.0050 -27372.3747 308.7287 -289.1157 -283.0821 310900.6623 -10.7794 -10.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47875000 PRESSURE: 47875500 143.236 158.615 -417.156 158.615 -24.7666 -239.426 -417.156 -239.426 912.191 GPRESSURE: 47875500 212.14 140.643 -319.199 109.938 -89.0383 -237.039 -433.517 -465.261 993.856 PRESSAVG: 47875500 -17.3636 23.6535 -80.7478 23.6535 -56.9078 -63.3169 -80.7478 -63.3169 5.09888 GPRESSAVG: 47875500 -18.3811 22.7421 -79.6524 25.7059 -55.1767 -63.3334 -81.6144 -64.515 4.8011 TIMING: 47875500 CPU: 58664.3, 0.00851563/step Wall: 58664.3, 0.00851563/step, 5.0254 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47875500 1806.1935 10360.5165 6870.2098 76.7599 -68071.7948 -548.9371 0.0000 0.0000 22076.5089 -27430.5434 311.9743 -49507.0523 -27253.8166 309.6335 343.5535 372.3193 310619.1632 -23.0575 -22.9189 LDB: ============= START OF LOAD BALANCING ============== 58666.5 LDB: ============== END OF LOAD BALANCING =============== 58666.5 LDB: =============== DONE WITH MIGRATION ================ 58666.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58666.8 LDB: Largest compute 754 load 0.045219 is 15.2% of average load 0.298083 LDB: Average compute 0.010217 is 3.4% of average load 0.298083 LDB: TIME 58666.8 LOAD: AVG 0.298083 MAX 0.322466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58666.8 LOAD: AVG 0.298083 MAX 0.322466 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58666.8 LOAD: AVG 0.298083 MAX 0.314405 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58666.8 LDB: =============== DONE WITH MIGRATION ================ 58666.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47876000 59.1416 -43.4024 -290.156 -43.4024 -202.937 -242.484 -290.156 -242.484 590.625 GPRESSURE: 47876000 88.148 2.24258 -287.38 -50.5053 35.2953 -331.605 -167.549 -293.815 413.371 PRESSAVG: 47876000 18.2915 -23.5279 37.9755 -23.5279 -48.8846 -24.9917 37.9755 -24.9917 0.533326 GPRESSAVG: 47876000 19.1167 -21.4526 38.7278 -26.0484 -50.5999 -24.3376 38.9278 -25.6341 0.353157 TIMING: 47876000 CPU: 58668.5, 0.00841998/step Wall: 58668.5, 0.00841998/step, 4.96779 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47876000 1858.7415 10420.0291 6855.7767 85.2568 -68111.4811 -394.9640 0.0000 0.0000 21982.5809 -27304.0600 310.6470 -49286.6408 -27136.5248 309.1677 148.9432 178.9382 309690.5067 -10.0199 -10.3767 PRESSURE: 47876500 -595.093 392.034 448.859 392.034 345.005 223.797 448.859 223.797 405.275 GPRESSURE: 47876500 -659.825 378.486 474.419 413.842 311.739 39.314 493.823 225.026 437.511 PRESSAVG: 47876500 5.52928 49.2176 59.5386 49.2176 14.2141 -37.9399 59.5386 -37.9399 -3.72052 GPRESSAVG: 47876500 5.03651 48.1638 58.8492 51.631 14.857 -40.1842 59.5925 -37.652 -5.54267 TIMING: 47876500 CPU: 58672.7, 0.00841097/step Wall: 58672.7, 0.00841097/step, 4.9613 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47876500 1883.0187 10301.2641 6860.2427 84.3261 -67896.7525 -545.8432 0.0000 0.0000 21813.3416 -27500.4024 308.2553 -49313.7440 -27325.6044 310.2603 51.7288 29.8080 309853.1779 5.3409 4.7836 PRESSURE: 47877000 65.9073 -358 -51.8976 -358 -68.837 16.0989 -51.8976 16.0989 -149.442 GPRESSURE: 47877000 45.5831 -354.547 -86.1004 -228.747 -10.8451 -29.0631 145.698 111.861 -161.754 PRESSAVG: 47877000 -133.985 23.7849 23.2996 23.7849 86.4026 -71.5394 23.2996 -71.5394 4.37403 GPRESSAVG: 47877000 -133.387 24.3277 22.878 25.6547 87.0842 -70.9905 23.5654 -71.1646 6.23143 TIMING: 47877000 CPU: 58676.9, 0.00839759/step Wall: 58676.9, 0.00839759/step, 4.95225 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47877000 1899.3684 10416.2706 6815.5796 85.0230 -67740.5086 -647.5590 0.0000 0.0000 21915.7213 -27256.1047 309.7021 -49171.8260 -27075.6585 309.3995 -50.7907 -42.3386 312512.0247 -14.4028 -13.3572 LDB: ============= START OF LOAD BALANCING ============== 58680 LDB: ============== END OF LOAD BALANCING =============== 58680 LDB: =============== DONE WITH MIGRATION ================ 58680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58680.3 LDB: Largest compute 952 load 0.046009 is 15.4% of average load 0.298845 LDB: Average compute 0.010217 is 3.4% of average load 0.298845 LDB: TIME 58680.3 LOAD: AVG 0.298845 MAX 0.318905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58680.3 LOAD: AVG 0.298845 MAX 0.318905 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58680.3 LOAD: AVG 0.298845 MAX 0.31519 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58680.3 LDB: =============== DONE WITH MIGRATION ================ 58680.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47877500 -75.2515 98.3835 -508.985 98.3835 -307.702 140.169 -508.985 140.169 466.26 GPRESSURE: 47877500 -162.405 77.245 -393.854 351.813 -135.208 139.211 -364.973 -2.55023 431.054 PRESSAVG: 47877500 -28.5971 -3.86558 -16.0075 -3.86558 -4.66809 1.66231 -16.0075 1.66231 -7.46872 GPRESSAVG: 47877500 -28.1819 -3.63185 -16.9126 -4.39021 -3.84561 0.967008 -16.496 2.77893 -6.72824 TIMING: 47877500 CPU: 58681.1, 0.00844897/step Wall: 58681.1, 0.00844897/step, 4.98137 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47877500 1875.0387 10243.7685 6866.4637 86.4069 -67835.8918 -549.0174 0.0000 0.0000 21886.2297 -27427.0016 309.2854 -49313.2314 -27257.7379 310.0103 27.7691 44.4802 310461.5713 -13.5780 -12.9186 PRESSURE: 47878000 -202.349 142.558 135.879 142.558 349.206 -253.922 135.879 -253.922 633.786 GPRESSURE: 47878000 -42.8483 187.632 154.862 209.96 348.323 -206.338 -93.2774 -350.563 528.205 PRESSAVG: 47878000 -62.5173 30.176 -61.4279 30.176 44.4439 14.7179 -61.4279 14.7179 -3.53115 GPRESSAVG: 47878000 -60.2528 30.7996 -60.993 31.3642 44.6745 13.8292 -58.9887 15.2418 -5.32087 TIMING: 47878000 CPU: 58685.3, 0.00841727/step Wall: 58685.3, 0.00841726/step, 4.96151 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47878000 1839.1772 10331.0896 6852.7270 77.3188 -68067.5640 -337.3364 0.0000 0.0000 21916.8429 -27387.7450 309.7180 -49304.5879 -27215.3475 309.6121 260.2145 277.8931 311045.4353 -7.2015 -6.9664 PRESSURE: 47878500 764.817 23.8773 144.985 23.8773 607.706 67.5881 144.985 67.5881 509.376 GPRESSURE: 47878500 689.937 -50.4282 30.7276 80.2169 694.641 -29.2781 192.765 12.6508 490.701 PRESSAVG: 47878500 -13.9481 18.1469 46.0852 18.1469 50.5912 -62.2736 46.0852 -62.2736 1.3658 GPRESSAVG: 47878500 -14.0428 19.2027 45.8634 19.9445 51.4476 -64.5618 46.7736 -61.2042 1.8026 TIMING: 47878500 CPU: 58689.5, 0.00845641/step Wall: 58689.5, 0.00845642/step, 4.98341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47878500 1790.7593 10280.6510 6815.3857 95.3440 -67787.7790 -404.4043 0.0000 0.0000 22051.4220 -27158.6212 311.6198 -49210.0433 -26982.1848 310.6834 627.2993 625.0930 310695.9571 12.6697 13.0691 LDB: ============= START OF LOAD BALANCING ============== 58693.5 LDB: ============== END OF LOAD BALANCING =============== 58693.5 LDB: =============== DONE WITH MIGRATION ================ 58693.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58693.8 LDB: Largest compute 952 load 0.045679 is 15.3% of average load 0.298165 LDB: Average compute 0.010190 is 3.4% of average load 0.298165 LDB: TIME 58693.8 LOAD: AVG 0.298165 MAX 0.331037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58693.8 LOAD: AVG 0.298165 MAX 0.331037 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58693.8 LOAD: AVG 0.298165 MAX 0.314113 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58693.8 LDB: =============== DONE WITH MIGRATION ================ 58693.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47879000 353.856 -72.327 -87.9412 -72.327 529.95 -138.674 -87.9412 -138.674 126.559 GPRESSURE: 47879000 284.8 107.813 -38.534 -213.786 650.976 -270.838 -199.364 -97.1612 58.5256 PRESSAVG: 47879000 20.3288 -36.7457 -32.6234 -36.7457 11.8007 37.9846 -32.6234 37.9846 -42.8441 GPRESSAVG: 47879000 19.7933 -35.093 -31.6773 -36.0202 12.9385 41.544 -33.7564 41.5843 -44.1709 TIMING: 47879000 CPU: 58693.8, 0.0084424/step Wall: 58693.8, 0.0084424/step, 4.97398 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47879000 1815.1428 10294.0343 6801.8001 77.6106 -67830.9112 -529.3720 0.0000 0.0000 22052.5564 -27319.1389 311.6358 -49371.6953 -27147.1629 310.7666 336.7883 331.4342 310970.0029 -3.5715 -3.8130 PRESSURE: 47879500 171.305 -315.219 127.653 -315.219 300.334 -305.799 127.653 -305.799 -362.787 GPRESSURE: 47879500 283.079 -274.284 -50.5403 -432.108 445.11 -186.234 283.171 -316.152 -509.607 PRESSAVG: 47879500 9.62262 26.2483 -55.5233 26.2483 7.84829 -34.1839 -55.5233 -34.1839 -0.846801 GPRESSAVG: 47879500 8.96567 26.9344 -53.8264 25.4011 7.41572 -35.136 -54.3153 -31.3561 -0.294897 TIMING: 47879500 CPU: 58698, 0.00842066/step Wall: 58698, 0.00842066/step, 4.96 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47879500 1860.4656 10408.3712 6861.4137 70.3884 -68006.8774 -439.5060 0.0000 0.0000 21880.8815 -27364.8629 309.2098 -49245.7444 -27190.2067 309.3495 36.2843 72.8604 310995.9013 5.5414 5.3622 WRITING COORDINATES TO DCD FILE AT STEP 47880000 WRITING COORDINATES TO RESTART FILE AT STEP 47880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47880000 590.901 151.223 352.255 151.223 -98.5312 -212.267 352.255 -212.267 844.48 GPRESSURE: 47880000 582.457 142.651 339.994 -88.4302 93.9217 -220.181 175.215 -177.946 709.859 PRESSAVG: 47880000 17.6822 33.6208 43.9982 33.6208 13.5322 -96.1207 43.9982 -96.1207 1.41566 GPRESSAVG: 47880000 19.3313 33.9716 45.0652 35.6451 13.2708 -97.8431 42.1824 -94.3931 1.09054 TIMING: 47880000 CPU: 58702.2, 0.00840162/step Wall: 58702.2, 0.00840162/step, 4.94762 hours remaining, 3852.328125 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: 47880000 1863.7909 10325.8022 6838.1368 78.1404 -67955.8914 -451.8373 0.0000 0.0000 21858.3170 -27443.5413 308.8909 -49301.8583 -27272.5177 309.2359 445.6167 462.0790 311218.6162 10.8767 11.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47880000 LDB: ============= START OF LOAD BALANCING ============== 58706.9 LDB: ============== END OF LOAD BALANCING =============== 58706.9 LDB: =============== DONE WITH MIGRATION ================ 58706.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58707.3 LDB: Largest compute 952 load 0.044309 is 14.9% of average load 0.298161 LDB: Average compute 0.010244 is 3.4% of average load 0.298161 LDB: TIME 58707.3 LOAD: AVG 0.298161 MAX 0.324856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58707.3 LOAD: AVG 0.298161 MAX 0.324856 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58707.3 LOAD: AVG 0.298161 MAX 0.314391 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58707.3 LDB: =============== DONE WITH MIGRATION ================ 58707.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47880500 -831.546 -31.8814 214.499 -31.8814 -287.349 3.10462 214.499 3.10462 1.99056 GPRESSURE: 47880500 -595.642 -134.503 251.821 -46.8001 -356.697 -30.3866 1.54065 -9.32889 -100.684 PRESSAVG: 47880500 17.2022 -18.072 -5.65698 -18.072 14.8376 -23.4182 -5.65698 -23.4182 -29.8877 GPRESSAVG: 47880500 18.4587 -17.8923 -6.4418 -19.2262 12.7979 -23.1581 -5.4923 -20.989 -30.2393 TIMING: 47880500 CPU: 58706.4, 0.00844053/step Wall: 58706.4, 0.00844053/step, 4.96936 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47880500 1827.6432 10354.3364 6811.0117 85.2530 -67782.6964 -609.0732 0.0000 0.0000 21962.5607 -27350.9646 310.3640 -49313.5253 -27186.9936 308.5940 -372.3015 -351.0078 310515.6348 0.7174 0.3391 PRESSURE: 47881000 149.842 137.032 36.5948 137.032 -39.7733 -103.418 36.5948 -103.418 260.734 GPRESSURE: 47881000 118.308 -35.867 -20.954 117.843 100.449 28.2998 97.487 -181.157 222.456 PRESSAVG: 47881000 -45.8033 -24.1377 -66.3283 -24.1377 22.4463 -78.3969 -66.3283 -78.3969 -3.50068 GPRESSAVG: 47881000 -44.2494 -24.0999 -67.8854 -25.2453 23.1343 -78.2172 -65.2274 -77.4391 -2.74594 TIMING: 47881000 CPU: 58710.6, 0.00844241/step Wall: 58710.6, 0.00844241/step, 4.9693 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47881000 1841.9495 10293.0140 6781.5248 84.2097 -67753.1627 -535.1017 0.0000 0.0000 21915.6353 -27371.9310 309.7009 -49287.5663 -27194.0604 309.7748 123.6009 147.0708 311371.9933 -8.9525 -7.9537 PRESSURE: 47881500 -324.938 74.6702 -224.644 74.6702 335.567 254.266 -224.644 254.266 -75.0962 GPRESSURE: 47881500 -358.597 230.477 -37.4132 25.0742 219.862 224.7 -176.994 291.68 75.7417 PRESSAVG: 47881500 20.6654 -28.1333 -40.4915 -28.1333 7.0434 27.1933 -40.4915 27.1933 11.0984 GPRESSAVG: 47881500 19.3662 -29.175 -41.8621 -28.9245 8.99903 26.4515 -41.8719 27.0139 10.2031 TIMING: 47881500 CPU: 58714.8, 0.00844227/step Wall: 58714.8, 0.00844227/step, 4.96804 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47881500 1857.5575 10450.2045 6792.4207 74.2354 -67908.1100 -511.8610 0.0000 0.0000 22054.2343 -27191.3185 311.6595 -49245.5529 -27011.6003 309.9303 -21.4890 -20.9975 311366.8836 12.9357 12.8561 LDB: ============= START OF LOAD BALANCING ============== 58720.4 LDB: ============== END OF LOAD BALANCING =============== 58720.4 LDB: =============== DONE WITH MIGRATION ================ 58720.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58720.8 LDB: Largest compute 952 load 0.045392 is 15.2% of average load 0.298933 LDB: Average compute 0.010236 is 3.4% of average load 0.298933 LDB: TIME 58720.8 LOAD: AVG 0.298933 MAX 0.320274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58720.8 LOAD: AVG 0.298933 MAX 0.320274 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58720.8 LOAD: AVG 0.298933 MAX 0.315244 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58720.8 LDB: =============== DONE WITH MIGRATION ================ 58720.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47882000 -487.444 -115.901 192.157 -115.901 335.445 -93.8722 192.157 -93.8722 -694.358 GPRESSURE: 47882000 -512.181 -70.3511 219.19 45.2096 297.615 106.066 190.158 74.0732 -608.951 PRESSAVG: 47882000 -43.0385 6.90363 -29.0845 6.90363 38.6681 -46.5177 -29.0845 -46.5177 15.0762 GPRESSAVG: 47882000 -43.4864 8.02143 -30.2102 9.26123 39.1267 -47.535 -29.3285 -46.5124 14.205 TIMING: 47882000 CPU: 58719.1, 0.00847463/step Wall: 58719.1, 0.00847463/step, 4.98591 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47882000 1881.6382 10482.2589 6822.3848 86.7894 -67787.3428 -616.4373 0.0000 0.0000 21958.2903 -27172.4186 310.3037 -49130.7088 -27006.7792 310.5660 -282.1191 -274.5056 311282.7804 3.5686 3.2818 PRESSURE: 47882500 -359.718 -102.668 -72.2436 -102.668 -583.712 40.5736 -72.2436 40.5736 -450.967 GPRESSURE: 47882500 -355.743 -79.1574 -53.1408 -254.188 -553.874 -6.94264 37.7964 174.466 -381.747 PRESSAVG: 47882500 -64.673 -50.8003 -66.7747 -50.8003 59.9634 -16.6514 -66.7747 -16.6514 1.04988 GPRESSAVG: 47882500 -67.1232 -51.3484 -66.511 -53.7173 57.6196 -18.5653 -66.1089 -17.7627 1.97387 TIMING: 47882500 CPU: 58723.3, 0.00841872/step Wall: 58723.3, 0.00841872/step, 4.95185 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47882500 1870.2510 10387.7720 6750.8568 82.8670 -67655.7873 -754.9851 0.0000 0.0000 22102.3455 -27216.6801 312.3394 -49319.0257 -27040.1894 310.2129 -464.7990 -430.4545 311943.9401 -1.2199 -2.5099 PRESSURE: 47883000 -285.088 322.456 -311.274 322.456 -10.6392 107.06 -311.274 107.06 62.157 GPRESSURE: 47883000 -311.756 212.517 -118.52 128.028 -1.95488 -196.113 -446.535 136.678 89.5808 PRESSAVG: 47883000 -50.3755 51.6157 -58.2839 51.6157 36.5844 -16.9645 -58.2839 -16.9645 -19.0894 GPRESSAVG: 47883000 -52.8985 51.2231 -58.3739 52.5845 35.9847 -15.3956 -57.9077 -15.9423 -19.3028 TIMING: 47883000 CPU: 58727.5, 0.00845519/step Wall: 58727.5, 0.00845519/step, 4.97212 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47883000 1920.3513 10474.4251 6876.6371 80.1293 -67687.9230 -597.0087 0.0000 0.0000 22026.0297 -26907.3592 311.2609 -48933.3889 -26739.4743 310.9645 -77.8568 -74.7099 310665.4530 -10.9602 -12.0722 PRESSURE: 47883500 133.515 92.2141 90.8935 92.2141 78.8981 -22.7652 90.8935 -22.7652 45.6237 GPRESSURE: 47883500 233.097 -2.7948 35.5084 -33.0595 22.6618 -15.5817 -13.9599 -70.3155 4.69665 PRESSAVG: 47883500 30.9378 31.8137 -23.676 31.8137 -28.3563 11.9016 -23.676 11.9016 -10.7856 GPRESSAVG: 47883500 33.9568 30.214 -25.2572 32.575 -28.5869 12.1864 -25.1866 14.221 -9.95355 TIMING: 47883500 CPU: 58731.7, 0.00842291/step Wall: 58731.7, 0.00842291/step, 4.95197 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47883500 1871.2527 10537.6140 6808.8543 77.6779 -67868.6224 -366.0463 0.0000 0.0000 21996.5941 -26942.6758 310.8450 -48939.2699 -26771.1980 312.2155 86.0124 86.8185 311796.6352 -2.7347 -1.5279 LDB: ============= START OF LOAD BALANCING ============== 58733.9 LDB: ============== END OF LOAD BALANCING =============== 58733.9 LDB: =============== DONE WITH MIGRATION ================ 58733.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58734.3 LDB: Largest compute 952 load 0.041149 is 13.8% of average load 0.298108 LDB: Average compute 0.010191 is 3.4% of average load 0.298108 LDB: TIME 58734.3 LOAD: AVG 0.298108 MAX 0.31986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58734.3 LOAD: AVG 0.298108 MAX 0.31986 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58734.3 LOAD: AVG 0.298108 MAX 0.313973 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58734.3 LDB: =============== DONE WITH MIGRATION ================ 58734.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47884000 155.979 -197.686 76.5594 -197.686 -213.072 411.573 76.5594 411.573 113.526 GPRESSURE: 47884000 378.573 68.4915 -7.42663 -287.658 -252.931 309.303 105.782 398.401 -49.9236 PRESSAVG: 47884000 -1.53223 -31.4757 25.2406 -31.4757 29.0227 -40.2001 25.2406 -40.2001 -16.0136 GPRESSAVG: 47884000 -1.39372 -30.9936 25.8746 -31.1915 30.5052 -39.9341 27.4428 -40.2229 -17.2506 TIMING: 47884000 CPU: 58735.9, 0.00841449/step Wall: 58735.9, 0.00841449/step, 4.94585 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47884000 1846.4527 10325.2104 6845.9240 80.0756 -67522.0443 -663.7089 0.0000 0.0000 21728.2471 -27359.8434 307.0528 -49088.0905 -27191.7644 310.7356 18.8110 25.2397 312417.7035 3.8256 3.9536 PRESSURE: 47884500 -367.536 -16.3023 -84.7332 -16.3023 -50.4623 182.039 -84.7332 182.039 -692.672 GPRESSURE: 47884500 -476.903 67.5507 -80.9949 19.9099 50.4713 145.079 -189.413 186.939 -506.038 PRESSAVG: 47884500 -20.39 -13.6353 44.1176 -13.6353 3.34699 -8.37985 44.1176 -8.37985 14.0132 GPRESSAVG: 47884500 -19.3245 -13.5216 43.3376 -13.8184 2.7361 -6.24691 44.1437 -8.09933 14.1917 TIMING: 47884500 CPU: 58740.1, 0.00839521/step Wall: 58740.1, 0.00839521/step, 4.93335 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47884500 1876.2132 10333.2405 6857.8332 88.3498 -67469.9491 -679.8965 0.0000 0.0000 21811.2733 -27182.9356 308.2261 -48994.2089 -27022.3627 309.6391 -370.2236 -310.8233 312326.2473 -1.0100 -0.7989 WRITING COORDINATES TO DCD FILE AT STEP 47885000 WRITING COORDINATES TO RESTART FILE AT STEP 47885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47885000 -505.702 248.998 174.854 248.998 -255.33 133.061 174.854 133.061 326.753 GPRESSURE: 47885000 -336.191 135.077 281.145 339.57 -184.225 69.3515 92.7138 146.932 118.497 PRESSAVG: 47885000 -63.7759 -30.5803 11.3119 -30.5803 47.4982 20.0394 11.3119 20.0394 -18.209 GPRESSAVG: 47885000 -62.3248 -32.1374 10.211 -30.8017 49.2406 19.4539 9.43861 16.9077 -19.835 TIMING: 47885000 CPU: 58744.3, 0.00840466/step Wall: 58744.3, 0.00840466/step, 4.93774 hours remaining, 3852.328125 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: 47885000 1883.2931 10206.3665 6844.3118 83.0634 -67756.1060 -584.1566 0.0000 0.0000 22255.2943 -27067.9336 314.5008 -49323.2279 -26885.5696 310.2264 -144.7593 -133.9728 310765.9104 -11.4956 -10.9730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47885000 LDB: ============= START OF LOAD BALANCING ============== 58747.4 LDB: ============== END OF LOAD BALANCING =============== 58747.4 LDB: =============== DONE WITH MIGRATION ================ 58747.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58747.7 LDB: Largest compute 143 load 0.042469 is 14.2% of average load 0.298961 LDB: Average compute 0.010215 is 3.4% of average load 0.298961 LDB: TIME 58747.7 LOAD: AVG 0.298961 MAX 0.326375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58747.7 LOAD: AVG 0.298961 MAX 0.326375 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58747.7 LOAD: AVG 0.298961 MAX 0.315217 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58747.7 LDB: =============== DONE WITH MIGRATION ================ 58747.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47885500 338.375 -504.355 298.509 -504.355 -76.7886 -92.1159 298.509 -92.1159 117.332 GPRESSURE: 47885500 228.123 -554.567 277.29 -379.762 55.6524 -129.264 99.7175 -250.588 180.308 PRESSAVG: 47885500 20.4035 -9.54314 -26.5308 -9.54314 23.9901 -39.2529 -26.5308 -39.2529 13.1328 GPRESSAVG: 47885500 20.6619 -9.6003 -26.6286 -9.10898 23.2591 -39.2711 -24.8151 -38.6452 12.6389 TIMING: 47885500 CPU: 58748.6, 0.00847255/step Wall: 58748.6, 0.00847255/step, 4.97645 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47885500 1835.5061 10366.5168 6812.2931 76.2674 -67888.0741 -499.0649 0.0000 0.0000 21888.6944 -27407.8613 309.3202 -49296.5557 -27230.2637 310.0732 126.3062 154.6943 310943.6465 19.1754 18.8533 PRESSURE: 47886000 63.3474 -45.4853 11.6752 -45.4853 -159.54 -76.9495 11.6752 -76.9495 -486.94 GPRESSURE: 47886000 5.49165 187.917 136.153 14.7776 -45.6811 -130.687 -102.089 -159.218 -467.578 PRESSAVG: 47886000 -50.2149 28.2902 60.6861 28.2902 68.6653 -26.7688 60.6861 -26.7688 4.79163 GPRESSAVG: 47886000 -51.4112 30.4382 58.8225 26.0059 67.6494 -26.5625 62.0382 -27.2311 6.41039 TIMING: 47886000 CPU: 58752.8, 0.0084493/step Wall: 58752.8, 0.0084493/step, 4.96162 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47886000 1901.0028 10317.0332 6787.4956 71.5715 -67666.8754 -685.5260 0.0000 0.0000 21933.6482 -27341.6501 309.9555 -49275.2983 -27173.1559 308.3119 -194.3776 -169.2559 311235.1215 7.7474 7.5495 PRESSURE: 47886500 -416.382 -250.076 -297.184 -250.076 -510.906 -261.834 -297.184 -261.834 366.069 GPRESSURE: 47886500 -294.355 -295.412 -317.72 -156.265 -467.597 -120.521 -57.1071 -75.1486 302.94 PRESSAVG: 47886500 -3.89341 38.1428 14.6489 38.1428 -16.4794 -10.8986 14.6489 -10.8986 1.39466 GPRESSAVG: 47886500 -2.83684 37.7711 15.83 35.9224 -15.8515 -11.2733 12.7452 -13.1886 -0.200529 TIMING: 47886500 CPU: 58757, 0.00845696/step Wall: 58757, 0.00845696/step, 4.96494 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47886500 1894.6914 10242.8962 6793.8262 79.1779 -67886.8577 -437.6083 0.0000 0.0000 22020.8021 -27293.0723 311.1871 -49313.8744 -27118.2901 309.6567 -187.0732 -153.0036 311281.5501 -6.3261 -6.2963 LDB: ============= START OF LOAD BALANCING ============== 58760.9 LDB: ============== END OF LOAD BALANCING =============== 58760.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58760.9 LDB: ============= START OF LOAD BALANCING ============== 58761.3 LDB: Largest compute 952 load 0.043256 is 14.5% of average load 0.297684 LDB: Average compute 0.010169 is 3.4% of average load 0.297684 LDB: TIME 58761.3 LOAD: AVG 0.297684 MAX 0.321898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58761.3 LOAD: AVG 0.297684 MAX 0.321898 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58761.3 LOAD: AVG 0.297684 MAX 0.313854 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58761.3 LDB: =============== DONE WITH MIGRATION ================ 58761.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47887000 -493.776 -22.2561 60.2283 -22.2561 -111.445 -457.02 60.2283 -457.02 225.492 GPRESSURE: 47887000 -366.162 76.6912 103.002 28.2737 -43.439 -446.311 -78.8118 -482.506 80.1431 PRESSAVG: 47887000 -4.60433 45.527 -19.2169 45.527 -52.7214 -32.1177 -19.2169 -32.1177 3.68682 GPRESSAVG: 47887000 -2.85523 44.1956 -20.1592 45.4436 -54.0581 -32.9203 -20.0121 -32.0717 3.9152 TIMING: 47887000 CPU: 58761.2, 0.00846209/step Wall: 58761.2, 0.00846209/step, 4.96678 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47887000 1906.1974 10421.2015 6937.5947 80.5340 -67628.9902 -596.1843 0.0000 0.0000 21732.8892 -27146.7576 307.1184 -48879.6469 -26971.0248 309.5687 -126.5761 -109.8193 311569.3250 -17.8796 -17.6661 PRESSURE: 47887500 57.329 221.889 -205.4 221.889 252.624 -65.6765 -205.4 -65.6765 154.804 GPRESSURE: 47887500 77.894 54.484 -124.829 137.38 237.213 -123.622 -124.707 -48.8149 216.385 PRESSAVG: 47887500 -10.6434 5.73051 48.049 5.73051 43.4455 43.9143 48.049 43.9143 2.80604 GPRESSAVG: 47887500 -11.5287 5.14757 50.4919 3.53212 41.8557 43.3799 48.4714 43.5589 3.47901 TIMING: 47887500 CPU: 58765.5, 0.00847178/step Wall: 58765.5, 0.00847178/step, 4.97129 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47887500 1895.3275 10425.3157 6820.4427 82.7455 -67785.6629 -547.3697 0.0000 0.0000 21884.9813 -27224.2199 309.2677 -49109.2012 -27044.8887 311.0395 154.9189 177.1641 311160.5919 11.8694 11.2687 PRESSURE: 47888000 115.041 13.5563 109.428 13.5563 167.125 105.548 109.428 105.548 61.0428 GPRESSURE: 47888000 75.2358 -46.1713 -3.34276 -72.8209 242.03 80.9754 27.6184 -41.7577 117.475 PRESSAVG: 47888000 -80.071 -48.4907 0.187458 -48.4907 41.7154 -44.688 0.187458 -44.688 -48.0792 GPRESSAVG: 47888000 -83.2157 -48.2518 -2.76036 -49.8241 42.5608 -44.4665 0.421877 -45.1337 -47.4229 TIMING: 47888000 CPU: 58769.7, 0.0084492/step Wall: 58769.7, 0.0084492/step, 4.95687 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47888000 1853.0197 10455.9262 6775.6914 78.8144 -67670.6248 -534.7207 0.0000 0.0000 21756.2417 -27285.6519 307.4484 -49041.8937 -27126.3316 309.6964 114.4028 144.9135 312101.7700 -28.8116 -29.3593 LDB: ============= START OF LOAD BALANCING ============== 58774.5 LDB: ============== END OF LOAD BALANCING =============== 58774.5 LDB: =============== DONE WITH MIGRATION ================ 58774.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58774.8 LDB: Largest compute 952 load 0.042836 is 14.3% of average load 0.298564 LDB: Average compute 0.010215 is 3.4% of average load 0.298564 LDB: TIME 58774.8 LOAD: AVG 0.298564 MAX 0.323229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58774.8 LOAD: AVG 0.298564 MAX 0.323229 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58774.8 LOAD: AVG 0.298564 MAX 0.314293 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58774.8 LDB: =============== DONE WITH MIGRATION ================ 58774.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47888500 268.309 553.512 -323.001 553.512 190.188 -80.4736 -323.001 -80.4736 430.563 GPRESSURE: 47888500 213.387 308.449 -239.084 521.627 263.414 -35.9377 -123.271 -186.987 440.27 PRESSAVG: 47888500 -0.188769 -40.7546 24.0843 -40.7546 -10.0002 -14.9518 24.0843 -14.9518 20.2187 GPRESSAVG: 47888500 -0.342476 -39.5047 24.7877 -39.6155 -10.8799 -16.4826 24.2751 -14.188 20.0602 TIMING: 47888500 CPU: 58774, 0.00851136/step Wall: 58774, 0.00851136/step, 4.99215 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47888500 1872.0781 10404.6328 6808.2843 86.8480 -67690.9086 -488.0404 0.0000 0.0000 22034.6546 -26972.4512 311.3828 -49007.1059 -26804.8233 310.4260 296.3535 305.6903 312840.2509 3.3432 2.9459 PRESSURE: 47889000 -717.691 -221.9 228.77 -221.9 74.7381 -240.941 228.77 -240.941 65.0113 GPRESSURE: 47889000 -634.793 -311.06 91.8908 -312.216 -29.7311 -308.961 143.43 -155.668 141.444 PRESSAVG: 47889000 70.3902 39.7772 38.6815 39.7772 -27.5656 -6.03882 38.6815 -6.03882 14.8787 GPRESSAVG: 47889000 69.3057 38.474 41.1238 39.2049 -26.941 -4.97432 38.6252 -7.59366 17.5728 TIMING: 47889000 CPU: 58778.2, 0.00840431/step Wall: 58778.2, 0.00840431/step, 4.92819 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47889000 1935.7853 10236.2053 6855.5203 85.9469 -67507.4780 -574.2009 0.0000 0.0000 22119.6646 -26848.5565 312.5842 -48968.2211 -26677.0905 311.0906 -192.6471 -174.3601 312351.4779 19.2344 19.9791 PRESSURE: 47889500 -457.308 479.176 -63.8245 479.176 -341.285 -185.627 -63.8245 -185.627 199.918 GPRESSURE: 47889500 -368.674 290.965 -72.3462 296.947 -322.433 -194.086 5.74407 -260.143 179.424 PRESSAVG: 47889500 17.4017 -63.9672 46.9078 -63.9672 -57.5207 1.61219 46.9078 1.61219 3.70104 GPRESSAVG: 47889500 17.5493 -61.5847 45.9738 -65.2823 -57.8028 1.91442 46.0597 -0.959596 4.78928 TIMING: 47889500 CPU: 58782.4, 0.00839236/step Wall: 58782.4, 0.00839236/step, 4.92002 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47889500 1907.4066 10299.3214 6817.8336 78.9383 -67429.0525 -641.1134 0.0000 0.0000 22152.5890 -26814.0771 313.0494 -48966.6661 -26640.4941 310.4887 -199.5582 -170.5611 314640.0326 -12.1393 -11.8214 LDB: ============= START OF LOAD BALANCING ============== 58788 LDB: ============== END OF LOAD BALANCING =============== 58788 LDB: =============== DONE WITH MIGRATION ================ 58788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58788.3 LDB: Largest compute 952 load 0.046287 is 15.5% of average load 0.298139 LDB: Average compute 0.010205 is 3.4% of average load 0.298139 LDB: TIME 58788.3 LOAD: AVG 0.298139 MAX 0.324569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58788.3 LOAD: AVG 0.298139 MAX 0.324569 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58788.3 LOAD: AVG 0.298139 MAX 0.31261 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58788.3 LDB: =============== DONE WITH MIGRATION ================ 58788.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47890000 WRITING COORDINATES TO RESTART FILE AT STEP 47890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47890000 175.415 50.045 169.238 50.045 -141.388 -7.01491 169.238 -7.01491 -618.927 GPRESSURE: 47890000 201.061 -52.6686 185.739 -118.171 -146.787 159.574 146.437 -179.54 -600.598 PRESSAVG: 47890000 -4.54735 -6.34676 43.607 -6.34676 56.5026 33.716 43.607 33.716 -3.50351 GPRESSAVG: 47890000 -3.12608 -6.44803 44.5769 -1.86549 57.0081 32.2484 40.8911 35.1273 -4.68423 TIMING: 47890000 CPU: 58786.6, 0.00846026/step Wall: 58786.6, 0.00846026/step, 4.95865 hours remaining, 3852.328125 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: 47890000 1917.7484 10359.8577 6844.2364 80.9406 -67713.2372 -479.1625 0.0000 0.0000 22217.8639 -26771.7527 313.9719 -48989.6166 -26595.8357 311.2827 -194.9666 -182.1079 311846.4145 16.1506 16.3993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47890000 PRESSURE: 47890500 -647.074 -179.728 -134.788 -179.728 -100.497 283.523 -134.788 283.523 -601.162 GPRESSURE: 47890500 -674.835 -217.937 -339.307 -74.03 4.50339 255.121 -200.555 84.0226 -540.515 PRESSAVG: 47890500 -1.54397 -23.1849 11.496 -23.1849 1.72794 21.7501 11.496 21.7501 -51.7232 GPRESSAVG: 47890500 0.11506 -24.4713 10.8316 -24.0138 3.15477 22.1245 11.7065 19.5315 -52.203 TIMING: 47890500 CPU: 58790.8, 0.0083789/step Wall: 58790.8, 0.0083789/step, 4.9098 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47890500 1908.0740 10272.6961 6830.4471 88.6125 -67751.4841 -492.0793 0.0000 0.0000 22248.4670 -26895.2667 314.4043 -49143.7337 -26724.0845 310.7794 -449.5774 -403.6156 314465.7823 -17.1797 -16.3111 PRESSURE: 47891000 -217.02 6.91048 -226.096 6.91048 -256.973 143.538 -226.096 143.538 -124.742 GPRESSURE: 47891000 -315.679 -5.36525 -251.368 -13.5532 -117.967 106.878 -294.682 123.356 -100.085 PRESSAVG: 47891000 17.3721 11.1786 11.4905 11.1786 -37.6064 -10.1014 11.4905 -10.1014 13.1721 GPRESSAVG: 47891000 19.2655 11.161 11.5596 11.4341 -39.5205 -9.15957 9.08402 -8.3157 13.4484 TIMING: 47891000 CPU: 58795, 0.00844201/step Wall: 58795, 0.00844201/step, 4.94561 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47891000 1918.0263 10345.7101 6854.1487 82.0294 -67580.9657 -642.0141 0.0000 0.0000 22026.7480 -26996.3172 311.2711 -49023.0652 -26829.0573 310.6835 -199.5783 -177.9104 312524.2947 -2.3541 -2.2689 PRESSURE: 47891500 247.221 204.927 226.355 204.927 16.4273 -54.5716 226.355 -54.5716 -442.006 GPRESSURE: 47891500 176.021 -47.4236 274.524 369.116 -121.414 -180.228 308.121 -182.482 -140.275 PRESSAVG: 47891500 55.9107 -50.9815 -1.73145 -50.9815 -26.9758 28.9766 -1.73145 28.9766 1.42947 GPRESSAVG: 47891500 56.2042 -50.2187 -2.51946 -50.5499 -24.8582 28.28 0.79038 29.6216 0.749762 TIMING: 47891500 CPU: 58799.2, 0.00838317/step Wall: 58799.2, 0.00838317/step, 4.90998 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47891500 1889.5283 10295.8894 6849.2398 82.5785 -67657.1761 -547.5641 0.0000 0.0000 22116.1723 -26971.3318 312.5348 -49087.5042 -26791.8603 310.6008 -59.4524 -28.5558 312937.9834 10.1215 10.6986 LDB: ============= START OF LOAD BALANCING ============== 58801.4 LDB: ============== END OF LOAD BALANCING =============== 58801.4 LDB: =============== DONE WITH MIGRATION ================ 58801.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58801.8 LDB: Largest compute 952 load 0.042856 is 14.4% of average load 0.297521 LDB: Average compute 0.010185 is 3.4% of average load 0.297521 LDB: TIME 58801.8 LOAD: AVG 0.297521 MAX 0.318666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58801.8 LOAD: AVG 0.297521 MAX 0.318666 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58801.8 LOAD: AVG 0.297521 MAX 0.313825 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58801.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58801.8 PRESSURE: 47892000 -258.637 -657.069 97.2273 -657.069 595.291 302.077 97.2273 302.077 -356.23 GPRESSURE: 47892000 -273.149 -577.495 -123.679 -620.509 593.423 289.498 80.0831 380.275 -298.765 PRESSAVG: 47892000 -5.58665 5.32068 -9.23113 5.32068 27.2281 -21.4877 -9.23113 -21.4877 3.77968 GPRESSAVG: 47892000 -5.23382 5.81114 -9.03603 7.68414 27.9991 -18.7798 -11.6686 -22.8618 4.34025 TIMING: 47892000 CPU: 58803.4, 0.00845693/step Wall: 58803.4, 0.00845693/step, 4.952 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47892000 1893.0300 10346.4900 6863.4043 77.6180 -67536.2585 -594.3552 0.0000 0.0000 22003.8962 -26946.1751 310.9482 -48950.0713 -26780.7731 311.0029 -6.5254 7.1694 312281.6785 8.4737 9.0352 PRESSURE: 47892500 104.775 46.0739 -329.851 46.0739 68.6236 -196.58 -329.851 -196.58 337.19 GPRESSURE: 47892500 139.953 -64.255 -392.075 86.9142 32.4807 -246.331 -103.006 -222.74 333.988 PRESSAVG: 47892500 69.8396 15.8931 -28.3633 15.8931 -8.52785 -29.3811 -28.3633 -29.3811 2.57684 GPRESSAVG: 47892500 69.2131 18.2584 -27.8753 15.3596 -9.29915 -29.6975 -28.8044 -27.2584 2.41817 TIMING: 47892500 CPU: 58807.6, 0.00838969/step Wall: 58807.6, 0.00838969/step, 4.91146 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47892500 1914.7038 10397.1666 6844.2235 81.9012 -67921.9282 -267.9587 0.0000 0.0000 21992.0217 -26959.8699 310.7804 -48951.8917 -26789.3614 311.4931 170.1964 168.8074 313004.1308 21.2962 20.7774 PRESSURE: 47893000 392.532 236.429 49.5177 236.429 340.405 -122.195 49.5177 -122.195 69.915 GPRESSURE: 47893000 399.74 17.6601 -62.2829 172.788 289.74 -124.012 -54.9167 -68.2235 96.6905 PRESSAVG: 47893000 -0.456456 -51.2446 7.31514 -51.2446 -26.4304 -64.0322 7.31514 -64.0322 5.65666 GPRESSAVG: 47893000 -0.0829102 -53.5091 6.38978 -53.2061 -26.6958 -62.8491 4.31513 -64.8436 4.21711 TIMING: 47893000 CPU: 58811.8, 0.00837216/step Wall: 58811.8, 0.00837216/step, 4.90004 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47893000 1928.0123 10372.3800 6872.4713 72.2569 -68115.9292 -289.6703 0.0000 0.0000 22093.0215 -27067.4574 312.2076 -49160.4790 -26893.3042 311.0337 267.6171 262.0571 310933.3390 -7.0767 -7.5205 LDB: ============= START OF LOAD BALANCING ============== 58814.9 LDB: ============== END OF LOAD BALANCING =============== 58814.9 LDB: =============== DONE WITH MIGRATION ================ 58814.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58815.2 LDB: Largest compute 952 load 0.040520 is 13.6% of average load 0.298683 LDB: Average compute 0.010186 is 3.4% of average load 0.298683 LDB: TIME 58815.2 LOAD: AVG 0.298683 MAX 0.321593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58815.2 LOAD: AVG 0.298683 MAX 0.321593 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58815.2 LOAD: AVG 0.298683 MAX 0.314587 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58815.2 LDB: =============== DONE WITH MIGRATION ================ 58815.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47893500 -70.824 121.871 14.2311 121.871 -248.865 -288.666 14.2311 -288.666 280.184 GPRESSURE: 47893500 -34.3387 105.344 -141.87 186.773 -237.539 -171.112 -37.2752 -331.109 248.901 PRESSAVG: 47893500 -14.4604 -25.3602 26.6422 -25.3602 52.284 5.99749 26.6422 5.99749 1.92647 GPRESSAVG: 47893500 -16.7577 -23.2047 25.2945 -27.6076 51.9019 5.61332 29.4588 4.93824 3.3259 TIMING: 47893500 CPU: 58816, 0.00843266/step Wall: 58816, 0.00843266/step, 4.93428 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47893500 1904.8688 10479.0743 6822.9875 82.4170 -67915.0100 -541.3042 0.0000 0.0000 22043.2640 -27123.7026 311.5045 -49166.9666 -26957.2957 310.6277 -13.1683 -7.6586 311166.9564 13.2500 12.8234 PRESSURE: 47894000 -6.20889 103.043 -176.618 103.043 -40.66 121.201 -176.618 121.201 447.336 GPRESSURE: 47894000 146.784 134.334 -103.279 146.504 -125.199 198.004 -81.3034 174.145 441.844 PRESSAVG: 47894000 28.9854 45.4035 25.2503 45.4035 17.2697 -5.82247 25.2503 -5.82247 -13.5181 GPRESSAVG: 47894000 30.8445 43.0702 25.7594 45.0317 15.8638 -4.93415 24.9024 -7.1842 -13.4657 TIMING: 47894000 CPU: 58820.2, 0.00846859/step Wall: 58820.2, 0.00846859/step, 4.95413 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47894000 1897.1960 10251.2767 6826.5088 83.0792 -67885.6072 -411.3717 0.0000 0.0000 21847.7957 -27391.1225 308.7422 -49238.9182 -27217.9381 309.9223 133.4890 154.4765 310465.5006 10.9123 11.0809 PRESSURE: 47894500 223.156 254.236 109.708 254.236 -106.959 -315.79 109.708 -315.79 61.3412 GPRESSURE: 47894500 309.116 210.236 3.52608 350.077 -27.0121 -176.064 190.827 -230.18 -36.6628 PRESSAVG: 47894500 34.0362 -8.89276 50.5173 -8.89276 -67.8253 7.88159 50.5173 7.88159 -9.63788 GPRESSAVG: 47894500 32.5651 -7.59516 50.2504 -9.57286 -67.7167 8.53643 49.8433 8.46335 -10.0212 TIMING: 47894500 CPU: 58824.5, 0.00845784/step Wall: 58824.5, 0.00845784/step, 4.94666 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47894500 1853.4290 10280.3803 6768.1912 79.3829 -67802.9666 -490.2685 0.0000 0.0000 21897.4101 -27414.4416 309.4434 -49311.8517 -27250.7331 309.6899 59.1792 81.8137 311952.9057 -14.4756 -15.0576 LDB: ============= START OF LOAD BALANCING ============== 58828.4 LDB: ============== END OF LOAD BALANCING =============== 58828.4 LDB: =============== DONE WITH MIGRATION ================ 58828.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58828.7 LDB: Largest compute 754 load 0.043402 is 14.5% of average load 0.298746 LDB: Average compute 0.010220 is 3.4% of average load 0.298746 LDB: TIME 58828.7 LOAD: AVG 0.298746 MAX 0.318729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58828.7 LOAD: AVG 0.298746 MAX 0.318729 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58828.7 LOAD: AVG 0.298746 MAX 0.313489 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58828.7 LDB: =============== DONE WITH MIGRATION ================ 58828.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47895000 WRITING COORDINATES TO RESTART FILE AT STEP 47895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47895000 399.385 -374.964 91.7113 -374.964 -18.9919 -292.458 91.7113 -292.458 671.586 GPRESSURE: 47895000 351.939 -230.363 11.1176 -279.778 66.0287 -365.767 185.324 -244.334 722.219 PRESSAVG: 47895000 20.325 -3.12098 -9.21489 -3.12098 -11.2081 -8.38544 -9.21489 -8.38544 20.6889 GPRESSAVG: 47895000 23.0855 -4.13965 -9.12671 -3.1753 -9.53203 -8.53318 -8.68677 -8.31428 20.4415 TIMING: 47895000 CPU: 58828.8, 0.00857786/step Wall: 58828.8, 0.00857786/step, 5.01567 hours remaining, 3852.328125 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: 47895000 1877.1472 10394.8100 6819.8536 85.1082 -67983.2245 -282.6856 0.0000 0.0000 21918.7171 -27170.2740 309.7445 -49088.9911 -26993.9377 309.8299 350.6597 380.0624 311233.7399 9.9353 11.3316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47895000 PRESSURE: 47895500 -845.862 -3.17658 115.821 -3.17658 -575.223 -245.929 115.821 -245.929 43.5963 GPRESSURE: 47895500 -800.784 53.9955 -37.0157 -22.221 -442.511 -121.65 156.202 -450.712 -89.915 PRESSAVG: 47895500 -21.7203 -19.3504 -21.5364 -19.3504 -13.7911 -71.203 -21.5364 -71.203 12.3525 GPRESSAVG: 47895500 -24.0305 -19.7003 -22.3588 -19.4957 -14.3439 -68.5579 -21.6922 -70.3351 14.0981 TIMING: 47895500 CPU: 58833, 0.00842645/step Wall: 58833, 0.00842645/step, 4.92596 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47895500 1906.7066 10307.7953 6889.0870 98.4731 -67871.9305 -655.5640 0.0000 0.0000 22003.0431 -27322.3892 310.9361 -49325.4324 -27153.2157 309.4727 -459.1629 -444.4033 311219.2186 -7.7196 -8.0921 PRESSURE: 47896000 369.81 -237.336 55.9364 -237.336 -342.92 -86.5565 55.9364 -86.5565 -442.337 GPRESSURE: 47896000 288.602 -514.309 -111.31 -221.213 -191.817 -129.088 225.821 -188.487 -495.816 PRESSAVG: 47896000 -10.3416 13.8399 -24.1627 13.8399 -23.5567 9.14089 -24.1627 9.14089 17.6435 GPRESSAVG: 47896000 -8.63735 11.904 -22.5651 11.9688 -24.1991 7.92742 -25.4731 9.07697 16.431 TIMING: 47896000 CPU: 58837.2, 0.00844963/step Wall: 58837.2, 0.00844963/step, 4.93834 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47896000 1926.6377 10334.3217 6879.1095 82.6370 -67932.7317 -496.9336 0.0000 0.0000 22079.2681 -27127.6913 312.0133 -49206.9593 -26964.4855 310.6707 -138.4820 -133.0105 310123.6386 -5.4183 -5.4685 LDB: ============= START OF LOAD BALANCING ============== 58842 LDB: ============== END OF LOAD BALANCING =============== 58842 LDB: =============== DONE WITH MIGRATION ================ 58842 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58842.3 LDB: Largest compute 754 load 0.047592 is 15.9% of average load 0.298876 LDB: Average compute 0.010192 is 3.4% of average load 0.298876 LDB: TIME 58842.3 LOAD: AVG 0.298876 MAX 0.321428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58842.3 LOAD: AVG 0.298876 MAX 0.321428 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58842.3 LOAD: AVG 0.298876 MAX 0.315034 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58842.3 LDB: =============== DONE WITH MIGRATION ================ 58842.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47896500 -314.744 -219.391 124.875 -219.391 283.242 64.007 124.875 64.007 422.343 GPRESSURE: 47896500 -135.259 -371.591 22.1455 -227.943 114.484 102.648 46.0815 85.4971 433.166 PRESSAVG: 47896500 20.5391 -7.6049 2.46983 -7.6049 -0.554945 -7.59858 2.46983 -7.59858 -18.0923 GPRESSAVG: 47896500 21.3763 -6.97506 -0.0672694 -5.32163 -1.18975 -7.64199 1.77793 -5.16347 -17.9768 TIMING: 47896500 CPU: 58841.4, 0.00848144/step Wall: 58841.4, 0.00848144/step, 4.95575 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47896500 1905.9273 10265.5470 6872.7821 85.4928 -67510.7563 -666.0528 0.0000 0.0000 21880.4205 -27166.6394 309.2033 -49047.0599 -26995.9597 310.0859 130.2804 137.4635 311611.4623 0.6306 0.7366 PRESSURE: 47897000 -562.404 38.9537 -76.4702 38.9537 -223.313 -331.155 -76.4702 -331.155 -173.387 GPRESSURE: 47897000 -354.711 137.759 65.7343 -91.3012 -309.237 -378.848 -17.9018 -181.321 -302.033 PRESSAVG: 47897000 -19.0236 19.9082 -25.944 19.9082 -4.23417 -24.6097 -25.944 -24.6097 -0.731542 GPRESSAVG: 47897000 -19.7679 18.803 -28.2275 19.5961 -4.94224 -26.7041 -25.4835 -23.386 -0.482465 TIMING: 47897000 CPU: 58845.6, 0.0083754/step Wall: 58845.6, 0.0083754/step, 4.89263 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47897000 1846.0023 10259.2136 6848.6366 80.1692 -67510.6884 -592.3390 0.0000 0.0000 21759.2275 -27309.7783 307.4906 -49069.0058 -27138.4464 309.3918 -319.7009 -321.9936 312534.9431 -7.9964 -8.3975 PRESSURE: 47897500 475.801 -90.1588 274.457 -90.1588 -287.164 -209.862 274.457 -209.862 -210.044 GPRESSURE: 47897500 501.71 20.7683 76.9015 -167.786 -254.108 -235.084 338.619 -82.8915 -221.485 PRESSAVG: 47897500 8.13042 16.6499 37.1151 16.6499 -23.7686 -5.12821 37.1151 -5.12821 17.3492 GPRESSAVG: 47897500 9.02336 18.5467 39.7301 17.9491 -24.1197 -5.70286 38.1595 -3.32646 17.2873 TIMING: 47897500 CPU: 58849.8, 0.00834988/step Wall: 58849.8, 0.00834988/step, 4.87656 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47897500 1905.7019 10388.4001 6860.0260 94.2812 -67565.2972 -599.0703 0.0000 0.0000 21906.0726 -27009.8858 309.5658 -48915.9583 -26833.2280 308.9561 -7.1355 8.7057 312704.9579 0.5703 0.7303 LDB: ============= START OF LOAD BALANCING ============== 58855.4 LDB: ============== END OF LOAD BALANCING =============== 58855.4 LDB: =============== DONE WITH MIGRATION ================ 58855.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58855.7 LDB: Largest compute 754 load 0.042256 is 14.3% of average load 0.295583 LDB: Average compute 0.010202 is 3.5% of average load 0.295583 LDB: TIME 58855.7 LOAD: AVG 0.295583 MAX 0.31578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58855.7 LOAD: AVG 0.295583 MAX 0.31578 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58855.7 LOAD: AVG 0.295583 MAX 0.311687 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58855.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58855.7 PRESSURE: 47898000 -616.078 -147.849 -277.537 -147.849 253.325 224.962 -277.537 224.962 205.832 GPRESSURE: 47898000 -381.999 -84.7416 -300.03 -346.504 221.246 24.3204 -283.312 86.1392 17.1066 PRESSAVG: 47898000 15.8581 51.2505 17.0147 51.2505 -15.5725 26.8545 17.0147 26.8545 -12.4881 GPRESSAVG: 47898000 17.196 48.763 17.3116 50.061 -15.2088 28.5957 19.8206 25.7726 -13.5337 TIMING: 47898000 CPU: 58854, 0.00834054/step Wall: 58854, 0.00834054/step, 4.86995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47898000 1819.9825 10334.9958 6838.6768 93.7512 -67890.8563 -624.5499 0.0000 0.0000 22047.6389 -27380.3610 311.5663 -49427.9999 -27202.4965 310.5604 -52.3071 -47.8820 310664.1487 -4.0675 -3.8488 PRESSURE: 47898500 303.355 -152.812 376.478 -152.812 -179.56 63.7635 376.478 63.7635 248.037 GPRESSURE: 47898500 192.857 -320.25 243.808 -9.66226 -53.571 2.46409 409.338 88.4048 313.318 PRESSAVG: 47898500 68.6777 37.2355 -22.568 37.2355 -39.8656 -21.7409 -22.568 -21.7409 -24.4248 GPRESSAVG: 47898500 66.7963 37.1431 -21.934 38.8136 -40.663 -21.7503 -21.6482 -22.6684 -24.2344 TIMING: 47898500 CPU: 58858.1, 0.00834118/step Wall: 58858.1, 0.00834118/step, 4.86916 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47898500 1846.3433 10380.6508 6886.1754 77.6345 -68066.3085 -518.2790 0.0000 0.0000 21987.7081 -27406.0756 310.7194 -49393.7837 -27230.8256 309.3756 123.9438 150.8681 310332.1652 1.4624 0.6330 PRESSURE: 47899000 -306.285 499.088 234.433 499.088 -104.282 -266.029 234.433 -266.029 -33.8451 GPRESSURE: 47899000 -212.311 552.096 220.947 359.927 -192.281 -296.145 84.0291 -151.175 17.7957 PRESSAVG: 47899000 43.0848 22.6996 16.4716 22.6996 -90.6436 -48.9847 16.4716 -48.9847 -2.41166 GPRESSAVG: 47899000 41.332 23.4844 18.0321 18.8394 -92.2082 -49.0107 17.3567 -49.7037 -3.41683 TIMING: 47899000 CPU: 58862.3, 0.0083521/step Wall: 58862.3, 0.0083521/step, 4.87438 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47899000 1897.3998 10452.2826 6873.6200 96.3022 -67619.1155 -758.2144 0.0000 0.0000 21799.7629 -27257.9626 308.0635 -49057.7255 -27091.5224 310.4008 -148.1374 -128.9321 310104.7562 -16.6568 -18.0977 PRESSURE: 47899500 -17.8706 -43.2876 217.823 -43.2876 -76.4557 125.653 217.823 125.653 519.627 GPRESSURE: 47899500 -1.91658 -85.6991 300.948 1.91687 -38.626 63.5344 81.1415 -60.3266 438.101 PRESSAVG: 47899500 29.4223 -32.0111 -47.1298 -32.0111 -34.3375 -55.8987 -47.1298 -55.8987 4.88138 GPRESSAVG: 47899500 30.0504 -30.2237 -47.9995 -30.0504 -34.1204 -55.531 -48.6648 -54.3723 4.92679 TIMING: 47899500 CPU: 58866.5, 0.00836093/step Wall: 58866.5, 0.00836092/step, 4.87837 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47899500 1874.5510 10396.3573 6852.4531 92.2282 -67860.3715 -518.8358 0.0000 0.0000 22078.8835 -27084.7342 312.0079 -49163.6177 -26913.5204 310.5558 141.7668 132.5195 310611.7037 -0.0112 0.2856 LDB: ============= START OF LOAD BALANCING ============== 58868.7 LDB: ============== END OF LOAD BALANCING =============== 58868.7 LDB: =============== DONE WITH MIGRATION ================ 58868.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58869.1 LDB: Largest compute 952 load 0.041073 is 13.8% of average load 0.297637 LDB: Average compute 0.010219 is 3.4% of average load 0.297637 LDB: TIME 58869.1 LOAD: AVG 0.297637 MAX 0.319856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58869.1 LOAD: AVG 0.297637 MAX 0.319856 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58869.1 LOAD: AVG 0.297637 MAX 0.312955 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58869.1 LDB: =============== DONE WITH MIGRATION ================ 58869.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47900000 WRITING COORDINATES TO RESTART FILE AT STEP 47900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47900000 216.621 -46.2986 1.77229 -46.2986 -489.522 89.3207 1.77229 89.3207 139.45 GPRESSURE: 47900000 112.33 -48.7262 5.85798 38.4949 -416.061 109.314 145.623 -156.65 275.817 PRESSAVG: 47900000 51.2605 -21.4025 23.4667 -21.4025 -15.6092 41.4532 23.4667 41.4532 -3.66767 GPRESSAVG: 47900000 52.2611 -23.7623 25.9601 -21.3015 -15.1499 38.723 22.7507 41.2277 -4.58168 TIMING: 47900000 CPU: 58870.7, 0.0084175/step Wall: 58870.7, 0.0084175/step, 4.91021 hours remaining, 3852.328125 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: 47900000 1871.5729 10535.6745 6852.4709 82.2037 -67865.2450 -432.3515 0.0000 0.0000 22106.4496 -26849.2249 312.3974 -48955.6745 -26678.5488 311.9281 -44.4837 -9.3048 310545.8257 10.6612 10.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47900000 PRESSURE: 47900500 129.296 55.9977 63.1047 55.9977 -276.419 59.4928 63.1047 59.4928 -45.4123 GPRESSURE: 47900500 79.0606 213.302 28.2357 -20.6284 -145.912 -37.358 -72.0556 103.344 -100.875 PRESSAVG: 47900500 37.3676 70.5907 0.426745 70.5907 -50.6724 1.59588 0.426745 1.59588 -3.17265 GPRESSAVG: 47900500 39.8043 70.7308 -0.863132 70.9547 -51.5629 2.66194 -0.356223 1.97321 -4.25813 TIMING: 47900500 CPU: 58874.9, 0.00843271/step Wall: 58874.9, 0.00843271/step, 4.91791 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47900500 1893.2738 10267.5806 6876.3779 88.7483 -67764.2082 -707.4481 0.0000 0.0000 21800.8328 -27544.8429 308.0786 -49345.6757 -27371.6317 311.1643 -64.1783 -55.9090 309477.6040 -5.4925 -5.3389 PRESSURE: 47901000 244.63 148.621 167.571 148.621 -256.542 -268.666 167.571 -268.666 338.266 GPRESSURE: 47901000 298.494 203.776 168.611 96.1221 -265.059 -226.148 -86.3564 -133.875 312.806 PRESSAVG: 47901000 -27.6391 16.6691 -33.4388 16.6691 43.785 -42.3709 -33.4388 -42.3709 19.4667 GPRESSAVG: 47901000 -26.0867 15.0613 -34.2407 14.4354 42.7786 -41.8018 -34.5483 -41.8898 20.3399 TIMING: 47901000 CPU: 58879.1, 0.00838749/step Wall: 58879.1, 0.00838749/step, 4.89037 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47901000 1924.4648 10390.0034 6844.4227 90.3427 -67886.4068 -588.6032 0.0000 0.0000 21787.4285 -27438.3478 307.8892 -49225.7763 -27272.6542 308.8238 108.7847 115.4136 309289.4251 11.8709 12.3439 LDB: ============= START OF LOAD BALANCING ============== 58882.2 LDB: ============== END OF LOAD BALANCING =============== 58882.2 LDB: =============== DONE WITH MIGRATION ================ 58882.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58882.5 LDB: Largest compute 754 load 0.044569 is 15.0% of average load 0.297055 LDB: Average compute 0.010221 is 3.4% of average load 0.297055 LDB: TIME 58882.5 LOAD: AVG 0.297055 MAX 0.319028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58882.5 LOAD: AVG 0.297055 MAX 0.319028 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58882.5 LOAD: AVG 0.297055 MAX 0.313162 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58882.5 LDB: =============== DONE WITH MIGRATION ================ 58882.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47901500 -396.203 -4.95098 -114.817 -4.95098 -564.538 -101.467 -114.817 -101.467 -300.265 GPRESSURE: 47901500 -461.104 -33.8393 -51.6495 -28.101 -530.053 -88.9329 -35.7587 -128.94 -305.946 PRESSAVG: 47901500 -8.89898 -24.4814 8.71706 -24.4814 7.47646 -29.7039 8.71706 -29.7039 -17.0685 GPRESSAVG: 47901500 -10.3011 -26.9137 8.58562 -22.6374 8.17911 -29.545 8.08448 -29.9137 -15.9501 TIMING: 47901500 CPU: 58883.3, 0.00835288/step Wall: 58883.3, 0.00835288/step, 4.86903 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47901500 1886.1352 10314.0751 6840.2062 78.5616 -67950.8829 -514.2074 0.0000 0.0000 22009.3603 -27336.7519 311.0254 -49346.1122 -27161.0456 309.1892 -420.3354 -432.3676 311391.2954 -6.1637 -6.0240 PRESSURE: 47902000 177.854 198.4 -63.0723 198.4 -73.628 91.7823 -63.0723 91.7823 -128.742 GPRESSURE: 47902000 100.287 187.042 -129.651 121.46 239.653 150.411 48.1219 -33.0535 -275.928 PRESSAVG: 47902000 -55.9658 2.95732 -5.62191 2.95732 70.3949 -12.2164 -5.62191 -12.2164 -5.75124 GPRESSAVG: 47902000 -54.9832 4.90021 -6.19616 0.303393 72.0043 -12.1051 -6.30062 -12.7239 -5.64005 TIMING: 47902000 CPU: 58887.5, 0.00841278/step Wall: 58887.5, 0.00841278/step, 4.90278 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47902000 1881.9484 10336.4780 6809.1310 79.4557 -67938.6596 -594.7514 0.0000 0.0000 22065.1217 -27361.2762 311.8134 -49426.3978 -27177.8555 309.7441 -8.1721 21.3374 310405.5909 2.8926 3.7937 PRESSURE: 47902500 -441.303 207.301 -138.591 207.301 340.924 93.9726 -138.591 93.9726 -382.803 GPRESSURE: 47902500 -402.764 62.7931 -80.0218 138.897 260.448 -53.8666 -92.1514 109.902 -275.934 PRESSAVG: 47902500 42.404 32.9171 41.7787 32.9171 -40.0114 15.9103 41.7787 15.9103 -17.0843 GPRESSAVG: 47902500 43.1222 30.6905 42.0239 33.6355 -41.1895 16.5191 43.0377 16.6296 -13.8968 TIMING: 47902500 CPU: 58891.7, 0.00837594/step Wall: 58891.7, 0.00837594/step, 4.88015 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47902500 1918.6994 10297.2877 6804.0046 74.8956 -67741.0246 -677.3346 0.0000 0.0000 21875.3879 -27448.0840 309.1322 -49323.4720 -27279.0143 310.4813 -161.0605 -139.4164 310803.5054 -4.8972 -3.9880 LDB: ============= START OF LOAD BALANCING ============== 58895.6 LDB: ============== END OF LOAD BALANCING =============== 58895.6 LDB: =============== DONE WITH MIGRATION ================ 58895.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58896 LDB: Largest compute 754 load 0.044298 is 14.9% of average load 0.296600 LDB: Average compute 0.010217 is 3.4% of average load 0.296600 LDB: TIME 58896 LOAD: AVG 0.2966 MAX 0.323949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58896 LOAD: AVG 0.2966 MAX 0.323949 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58896 LOAD: AVG 0.2966 MAX 0.312791 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58896 LDB: =============== DONE WITH MIGRATION ================ 58896 Info: useSync: 1 useProxySync: 0 PRESSURE: 47903000 -1.19031 -471.799 189.719 -471.799 -213.719 187.005 189.719 187.005 260.07 GPRESSURE: 47903000 77.7335 -351.501 149.202 -309.03 -280.046 191.059 211.909 99.0554 356.076 PRESSAVG: 47903000 -7.8016 11.7419 -53.5048 11.7419 38.1357 -50.7432 -53.5048 -50.7432 -5.76101 GPRESSAVG: 47903000 -7.62843 12.1277 -56.7835 11.0113 39.2913 -51.0989 -53.7285 -51.6872 -7.77619 TIMING: 47903000 CPU: 58895.9, 0.00841611/step Wall: 58895.9, 0.00841611/step, 4.90238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47903000 1813.0605 10268.6236 6844.3660 95.2834 -67764.0621 -517.4952 0.0000 0.0000 21849.1289 -27411.0949 308.7611 -49260.2238 -27233.5105 308.6825 15.0537 51.2547 311079.4208 8.1910 7.9622 PRESSURE: 47903500 868.717 -23.3233 5.03095 -23.3233 328.09 51.9685 5.03095 51.9685 213.251 GPRESSURE: 47903500 798.096 34.0098 99.8152 15.7707 385.952 34.9682 -115.219 169.433 266.964 PRESSAVG: 47903500 0.667956 10.6003 18.0933 10.6003 -69.0536 -32.0528 18.0933 -32.0528 6.98656 GPRESSAVG: 47903500 -0.382697 9.59697 19.0969 11.1926 -68.5318 -30.7602 18.3789 -29.1348 8.02221 TIMING: 47903500 CPU: 58900, 0.00829931/step Wall: 58900, 0.00829931/step, 4.83319 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47903500 1852.7232 10338.2703 6887.9444 80.1267 -68063.9987 -352.4385 0.0000 0.0000 22067.2970 -27190.0756 311.8441 -49257.3726 -27020.5667 309.6487 470.0196 483.6708 311020.2163 -20.4664 -20.2974 PRESSURE: 47904000 -79.4032 289.416 -18.7384 289.416 274.646 84.7695 -18.7384 84.7695 113.578 GPRESSURE: 47904000 -30.4535 218.565 24.9577 102.4 310.225 141.132 168.44 41.9632 100.056 PRESSAVG: 47904000 -31.8217 -11.5449 37.1371 -11.5449 -7.74185 34.2739 37.1371 34.2739 -5.11294 GPRESSAVG: 47904000 -31.0059 -10.4126 36.9371 -10.8037 -7.23099 35.1493 35.9083 32.8239 -5.73836 TIMING: 47904000 CPU: 58904.2, 0.00833057/step Wall: 58904.2, 0.00833057/step, 4.85024 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47904000 1908.8668 10509.9081 6824.1288 70.0501 -67884.8328 -435.8151 0.0000 0.0000 21840.3440 -27167.3501 308.6369 -49007.6941 -26999.0566 310.5028 102.9401 126.6089 312201.8155 -14.8922 -14.6584 LDB: ============= START OF LOAD BALANCING ============== 58908.9 LDB: ============== END OF LOAD BALANCING =============== 58908.9 LDB: =============== DONE WITH MIGRATION ================ 58908.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58909.3 LDB: Largest compute 952 load 0.042052 is 14.2% of average load 0.296565 LDB: Average compute 0.010216 is 3.4% of average load 0.296565 LDB: TIME 58909.3 LOAD: AVG 0.296565 MAX 0.321334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58909.3 LOAD: AVG 0.296565 MAX 0.321334 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58909.3 LOAD: AVG 0.296565 MAX 0.311762 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58909.3 LDB: =============== DONE WITH MIGRATION ================ 58909.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47904500 -335.287 -301.22 149.211 -301.22 -697.883 -31.2488 149.211 -31.2488 -208.685 GPRESSURE: 47904500 -399.308 -237.441 -90.8703 -171.8 -620.351 154.038 138.663 121.279 -242.488 PRESSAVG: 47904500 52.8988 10.2062 25.3725 10.2062 53.9148 49.5629 25.3725 49.5629 8.25985 GPRESSAVG: 47904500 51.5624 11.0111 24.5544 8.37075 53.7095 49.615 21.7665 49.6869 6.80998 TIMING: 47904500 CPU: 58908.4, 0.0083383/step Wall: 58908.4, 0.0083383/step, 4.85359 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47904500 1900.0746 10455.8971 6782.8109 78.8595 -67637.2105 -668.8273 0.0000 0.0000 21926.2378 -27162.1579 309.8507 -49088.3957 -26990.4626 310.9515 -413.9516 -420.7155 312491.9268 38.3578 37.3607 WRITING COORDINATES TO DCD FILE AT STEP 47905000 WRITING COORDINATES TO RESTART FILE AT STEP 47905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47905000 -283.522 139.125 159.718 139.125 -14.0438 -56.0613 159.718 -56.0613 42.5063 GPRESSURE: 47905000 -209.155 -109.852 198.066 82.7544 -82.0562 -16.854 258.253 -13.7201 62.6345 PRESSAVG: 47905000 -51.0362 -58.9757 34.8 -58.9757 60.3759 35.1861 34.8 35.1861 -12.4948 GPRESSAVG: 47905000 -50.3863 -58.1401 33.1265 -57.5143 61.7333 33.1851 36.471 33.0267 -14.8832 TIMING: 47905000 CPU: 58912.6, 0.00835024/step Wall: 58912.6, 0.00835024/step, 4.85937 hours remaining, 3852.328125 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: 47905000 1851.0803 10322.7089 6789.1689 76.3308 -67394.8822 -760.4833 0.0000 0.0000 22111.6924 -27004.3841 312.4715 -49116.0766 -26824.9576 311.5636 -85.0198 -76.1923 311935.2311 -1.0517 -1.1787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47905000 PRESSURE: 47905500 -1072.21 -161.089 232.631 -161.089 51.5902 -50.7494 232.631 -50.7494 610.813 GPRESSURE: 47905500 -950.307 -265.426 233.649 -294.755 1.59586 80.6237 84.3112 65.2972 623.067 PRESSAVG: 47905500 50.0122 -66.5297 -22.5528 -66.5297 -25.1791 3.24576 -22.5528 3.24576 28.5189 GPRESSAVG: 47905500 51.3693 -66.8819 -20.9953 -64.8163 -26.7834 2.26333 -22.2087 4.8347 29.4845 TIMING: 47905500 CPU: 58916.7, 0.00835376/step Wall: 58916.7, 0.00835376/step, 4.86026 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47905500 1893.2250 10390.8884 6802.6672 83.2474 -67668.8780 -506.7574 0.0000 0.0000 22005.4941 -27000.1134 310.9707 -49005.6075 -26829.8087 311.3741 -136.6035 -108.5480 312199.4300 17.7840 18.0235 LDB: ============= START OF LOAD BALANCING ============== 58922.3 LDB: ============== END OF LOAD BALANCING =============== 58922.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58922.3 LDB: ============= START OF LOAD BALANCING ============== 58922.6 LDB: Largest compute 952 load 0.045065 is 15.2% of average load 0.295887 LDB: Average compute 0.010168 is 3.4% of average load 0.295887 LDB: TIME 58922.6 LOAD: AVG 0.295887 MAX 0.318185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58922.6 LOAD: AVG 0.295887 MAX 0.318185 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58922.6 LOAD: AVG 0.295887 MAX 0.311715 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58922.6 LDB: =============== DONE WITH MIGRATION ================ 58922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47906000 400.641 -9.71413 -247.603 -9.71413 -442.345 -99.0526 -247.603 -99.0526 101.882 GPRESSURE: 47906000 254.587 -143.79 -300.299 62.9775 -372.68 72.017 5.86319 -209.572 185.968 PRESSAVG: 47906000 2.55361 -23.8074 41.7341 -23.8074 -34.0981 32.5308 41.7341 32.5308 7.50882 GPRESSAVG: 47906000 1.13309 -25.5057 41.2063 -23.854 -34.2276 33.034 43.1237 31.4116 6.43192 TIMING: 47906000 CPU: 58920.9, 0.00834823/step Wall: 58920.9, 0.00834823/step, 4.85589 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47906000 1878.2145 10298.0471 6809.8082 86.5708 -67309.6233 -649.1192 0.0000 0.0000 21920.9953 -26965.1067 309.7767 -48886.1019 -26794.7548 310.8995 20.0594 22.6251 314217.3697 -8.0119 -8.8875 PRESSURE: 47906500 -902.886 176.146 342.254 176.146 -62.018 -375.666 342.254 -375.666 -619.107 GPRESSURE: 47906500 -870.122 -133.754 383.681 239.932 -87.3538 -187.332 173.289 -264.46 -545.551 PRESSAVG: 47906500 41.0367 30.838 10.3089 30.838 -32.3956 -24.0766 10.3089 -24.0766 11.3863 GPRESSAVG: 47906500 44.0881 30.7223 11.3302 30.066 -32.3272 -25.5281 10.4122 -24.3455 10.6786 TIMING: 47906500 CPU: 58925.1, 0.00830292/step Wall: 58925.1, 0.00830292/step, 4.82838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47906500 1895.4854 10289.4892 6888.7003 85.8504 -67372.3854 -703.3024 0.0000 0.0000 22007.4479 -26908.7146 310.9984 -48916.1625 -26735.9136 311.5396 -528.0035 -501.0088 314223.4576 6.6758 7.4798 PRESSURE: 47907000 -151.702 -113.064 120.957 -113.064 -624.231 82.2926 120.957 82.2926 131.918 GPRESSURE: 47907000 -19.4412 29.551 179.957 -1.68524 -550.708 190.712 75.6002 146.652 -16.9867 PRESSAVG: 47907000 37.1488 59.9551 43.8273 59.9551 -38.1318 -45.5152 43.8273 -45.5152 1.41016 GPRESSAVG: 47907000 37.0078 61.5293 45.8033 60.0892 -39.0134 -46.7101 43.6375 -46.8921 1.04542 TIMING: 47907000 CPU: 58929.2, 0.00836172/step Wall: 58929.2, 0.00836172/step, 4.86141 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47907000 1894.7449 10457.5684 6836.8991 77.7727 -67712.8716 -593.6452 0.0000 0.0000 21867.3417 -27172.1899 309.0184 -49039.5316 -27007.5687 310.7015 -214.6715 -195.7120 313202.8790 0.1424 -0.3201 PRESSURE: 47907500 316.18 216.087 -261.363 216.087 122.751 59.8541 -261.363 59.8541 -481.372 GPRESSURE: 47907500 392.271 341.504 -235.135 95.7046 123.099 212.874 -259.844 148.549 -475.456 PRESSAVG: 47907500 46.253 -4.31614 9.39943 -4.31614 -54.9645 38.5561 9.39943 38.5561 -18.9642 GPRESSAVG: 47907500 43.0462 -4.12252 10.0372 -3.29867 -54.6973 39.6024 7.58159 37.728 -17.8262 TIMING: 47907500 CPU: 58933.4, 0.00841159/step Wall: 58933.4, 0.00841159/step, 4.88924 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47907500 1884.7733 10305.8176 6853.3844 98.2820 -67832.8110 -429.7738 0.0000 0.0000 21900.7233 -27219.6042 309.4902 -49120.3275 -27046.1908 309.5780 -14.1470 13.3045 313237.1628 -9.2252 -9.8258 LDB: ============= START OF LOAD BALANCING ============== 58935.7 LDB: ============== END OF LOAD BALANCING =============== 58935.7 LDB: =============== DONE WITH MIGRATION ================ 58935.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58936 LDB: Largest compute 952 load 0.044408 is 15.0% of average load 0.295226 LDB: Average compute 0.010168 is 3.4% of average load 0.295226 LDB: TIME 58936 LOAD: AVG 0.295226 MAX 0.320719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58936 LOAD: AVG 0.295226 MAX 0.320719 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58936 LOAD: AVG 0.295226 MAX 0.311398 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58936 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58936 PRESSURE: 47908000 174.679 -193.075 -305.263 -193.075 -17.6122 25.6743 -305.263 25.6743 -117.31 GPRESSURE: 47908000 215.77 -377.517 -359.994 90.2608 -155.979 -129.82 -79.1273 123.127 6.54762 PRESSAVG: 47908000 65.1067 -27.4739 -48.3629 -27.4739 -106.956 22.4711 -48.3629 22.4711 2.51524 GPRESSAVG: 47908000 64.6864 -26.6452 -50.8024 -27.5512 -107.767 20.6605 -50.6606 20.2406 2.25819 TIMING: 47908000 CPU: 58937.7, 0.00843257/step Wall: 58937.7, 0.00843257/step, 4.90026 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47908000 1860.4977 10264.0553 6823.2668 94.1750 -67617.8477 -606.2336 0.0000 0.0000 21827.3517 -27354.7347 308.4533 -49182.0865 -27183.3003 309.4603 13.2521 22.1129 311337.8530 -13.1112 -13.6074 PRESSURE: 47908500 -287.73 -747.084 81.1198 -747.084 -836.403 -51.0526 81.1198 -51.0526 -508.566 GPRESSURE: 47908500 -249.82 -654.923 77.5259 -729.316 -746.039 -71.3597 107.866 -67.1394 -598.696 PRESSAVG: 47908500 2.07751 14.1736 25.5756 14.1736 -34.5618 -45.8677 25.5756 -45.8677 -0.645976 GPRESSAVG: 47908500 1.62132 14.0127 25.7803 14.6723 -32.7189 -46.147 27.5131 -44.7149 0.0129727 TIMING: 47908500 CPU: 58941.8, 0.00832174/step Wall: 58941.8, 0.00832174/step, 4.8347 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47908500 1870.3683 10292.2274 6870.1794 84.0831 -67813.6589 -664.7030 0.0000 0.0000 21897.5267 -27463.9770 309.4450 -49361.5037 -27293.1707 309.1354 -544.2326 -531.5180 310663.6716 -11.0434 -10.3615 PRESSURE: 47909000 -441.561 281.586 53.9364 281.586 -583.326 -348.411 53.9364 -348.411 -129.264 GPRESSURE: 47909000 -329.373 464.234 27.2062 330.069 -632.239 -176.47 278.131 -281.37 -127.486 PRESSAVG: 47909000 44.6773 -54.5834 -3.77314 -54.5834 -26.6933 -20.6467 -3.77314 -20.6467 -12.8058 GPRESSAVG: 47909000 46.1809 -53.2084 -5.25918 -56.467 -28.0862 -21.4781 -4.4755 -21.3647 -13.5156 TIMING: 47909000 CPU: 58946, 0.00832457/step Wall: 58946, 0.00832457/step, 4.83519 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47909000 1947.6341 10327.0432 6795.3801 87.4592 -67605.1275 -669.8341 0.0000 0.0000 21895.8840 -27221.5610 309.4218 -49117.4450 -27041.3631 309.9511 -384.7168 -363.0327 311866.4658 1.7261 1.5264 LDB: ============= START OF LOAD BALANCING ============== 58949.1 LDB: ============== END OF LOAD BALANCING =============== 58949.1 LDB: =============== DONE WITH MIGRATION ================ 58949.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58949.4 LDB: Largest compute 952 load 0.042115 is 14.2% of average load 0.296374 LDB: Average compute 0.010195 is 3.4% of average load 0.296374 LDB: TIME 58949.4 LOAD: AVG 0.296374 MAX 0.319271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58949.4 LOAD: AVG 0.296374 MAX 0.319271 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58949.4 LOAD: AVG 0.296374 MAX 0.311648 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58949.4 LDB: =============== DONE WITH MIGRATION ================ 58949.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47909500 59.5872 -356.279 -129.277 -356.279 -123.529 -95.9089 -129.277 -95.9089 -79.5022 GPRESSURE: 47909500 43.4672 -275.609 -137.089 -374.49 -125.109 -111.718 56.5899 -46.9708 20.3879 PRESSAVG: 47909500 9.30081 -33.3004 -48.1475 -33.3004 -0.704253 -49.2892 -48.1475 -49.2892 33.2143 GPRESSAVG: 47909500 7.93384 -33.8624 -48.4515 -32.3977 -0.899267 -47.089 -48.9929 -49.4844 33.4966 TIMING: 47909500 CPU: 58950.2, 0.0083397/step Wall: 58950.2, 0.0083397/step, 4.84282 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47909500 1851.9710 10482.5406 6828.0441 80.9475 -67674.6942 -553.3219 0.0000 0.0000 22036.8904 -26947.6225 311.4144 -48984.5129 -26786.9255 310.7540 -47.8145 -20.4180 311310.0725 13.9370 13.5104 WRITING COORDINATES TO DCD FILE AT STEP 47910000 WRITING COORDINATES TO RESTART FILE AT STEP 47910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47910000 625.102 -90.3511 115.503 -90.3511 159.532 -54.2473 115.503 -54.2473 527.944 GPRESSURE: 47910000 673.097 -119.576 -28.8247 -189.139 111.796 -143.392 333.669 103.505 605.512 PRESSAVG: 47910000 -4.32942 -90.0641 -48.2338 -90.0641 -4.32199 -28.6618 -48.2338 -28.6618 -17.1328 GPRESSAVG: 47910000 -5.24911 -91.0099 -47.3969 -88.8782 -4.00471 -27.8874 -48.0971 -27.805 -17.3656 TIMING: 47910000 CPU: 58954.4, 0.00839092/step Wall: 58954.4, 0.00839092/step, 4.87139 hours remaining, 3852.328125 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: 47910000 1852.9411 10331.9980 6834.4486 85.3832 -67696.4097 -453.2511 0.0000 0.0000 21860.6003 -27184.2897 308.9232 -49044.8900 -27012.2020 311.5761 437.5260 463.4683 312153.7819 -8.5947 -8.8732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47910000 PRESSURE: 47910500 213.546 72.2517 -158.963 72.2517 348.698 87.8801 -158.963 87.8801 -297.536 GPRESSURE: 47910500 322.886 96.2583 -144.03 55.3919 381.688 49.2071 -97.4622 98.4038 -364.9 PRESSAVG: 47910500 53.7198 -27.1329 -31.9201 -27.1329 4.87262 18.8465 -31.9201 18.8465 -11.5618 GPRESSAVG: 47910500 53.5519 -26.2201 -30.7198 -30.8705 3.52986 22.9845 -32.092 16.8725 -11.0577 TIMING: 47910500 CPU: 58958.6, 0.00840201/step Wall: 58958.6, 0.00840201/step, 4.87667 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47910500 1851.4669 10396.9449 6808.5576 82.4682 -67752.5577 -448.2883 0.0000 0.0000 21741.7456 -27319.6629 307.2436 -49061.4085 -27157.5908 309.3695 88.2363 113.2246 311849.5282 15.6769 15.3413 LDB: ============= START OF LOAD BALANCING ============== 58962.5 LDB: ============== END OF LOAD BALANCING =============== 58962.5 LDB: =============== DONE WITH MIGRATION ================ 58962.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58962.8 LDB: Largest compute 754 load 0.042809 is 14.3% of average load 0.298531 LDB: Average compute 0.010203 is 3.4% of average load 0.298531 LDB: TIME 58962.8 LOAD: AVG 0.298531 MAX 0.321467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58962.8 LOAD: AVG 0.298531 MAX 0.321467 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58962.8 LOAD: AVG 0.298531 MAX 0.314212 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58962.8 LDB: =============== DONE WITH MIGRATION ================ 58962.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47911000 310.382 -518.631 -116.817 -518.631 -258.229 164.791 -116.817 164.791 -307.012 GPRESSURE: 47911000 141.751 -587.82 -136.297 -413.986 -100.75 34.9356 -43.8649 234.202 -204.885 PRESSAVG: 47911000 69.4811 -5.16964 32.5308 -5.16964 -29.6052 -6.55151 32.5308 -6.55151 -19.5729 GPRESSAVG: 47911000 67.4775 -7.54476 32.3058 -5.54615 -31.0626 -8.76078 28.9334 -5.1757 -19.263 TIMING: 47911000 CPU: 58962.8, 0.00846334/step Wall: 58962.8, 0.00846334/step, 4.91109 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47911000 1890.5888 10355.3980 6805.2458 75.9906 -67604.3769 -779.5372 0.0000 0.0000 21835.7918 -27420.8990 308.5726 -49256.6908 -27254.3584 309.3007 -84.9535 -54.6278 310354.9812 6.7677 5.7173 PRESSURE: 47911500 -98.6184 233.192 232.694 233.192 -187.202 -164.83 232.694 -164.83 -411.184 GPRESSURE: 47911500 -161.13 303.854 280.845 185.822 -133.525 -41.5572 339.065 -80.201 -339.114 PRESSAVG: 47911500 9.04144 8.47492 19.1353 8.47492 4.67079 -23.2382 19.1353 -23.2382 -15.3415 GPRESSAVG: 47911500 10.3431 9.43578 17.1778 7.38502 5.35073 -22.3677 20.0983 -22.2704 -15.2776 TIMING: 47911500 CPU: 58967, 0.00843634/step Wall: 58967, 0.00843634/step, 4.89425 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47911500 1795.1482 10365.1077 6829.6203 94.4026 -67483.1989 -626.7215 0.0000 0.0000 21878.7318 -27146.9098 309.1794 -49025.6416 -26982.2028 309.6927 -232.3348 -211.2562 311768.7521 -0.5431 0.1387 PRESSURE: 47912000 -980.691 -125.227 122.12 -125.227 197.597 149.101 122.12 149.101 -119.363 GPRESSURE: 47912000 -690.237 35.4391 140.161 -170.649 190.314 8.39472 -207.131 229.842 -234.235 PRESSAVG: 47912000 -22.9717 41.4658 42.9715 41.4658 42.3048 13.1148 42.9715 13.1148 -38.5556 GPRESSAVG: 47912000 -25.2705 40.6325 43.7603 42.1781 40.9787 11.3749 41.212 11.0181 -40.3115 TIMING: 47912000 CPU: 58971.2, 0.00843784/step Wall: 58971.2, 0.00843784/step, 4.89395 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47912000 1899.7951 10361.7195 6877.0495 82.9463 -67619.9339 -648.7810 0.0000 0.0000 22091.6944 -26955.5100 312.1889 -49047.2045 -26779.8453 311.6360 -300.8191 -244.7194 310993.7240 -6.4075 -8.2011 LDB: ============= START OF LOAD BALANCING ============== 58976 LDB: ============== END OF LOAD BALANCING =============== 58976 LDB: =============== DONE WITH MIGRATION ================ 58976 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58976.3 LDB: Largest compute 754 load 0.042431 is 14.2% of average load 0.298866 LDB: Average compute 0.010217 is 3.4% of average load 0.298866 LDB: TIME 58976.3 LOAD: AVG 0.298866 MAX 0.324285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58976.3 LOAD: AVG 0.298866 MAX 0.324285 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58976.3 LOAD: AVG 0.298866 MAX 0.31479 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58976.3 LDB: =============== DONE WITH MIGRATION ================ 58976.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47912500 597.633 113.758 407.549 113.758 506.303 -223.205 407.549 -223.205 -495.349 GPRESSURE: 47912500 634.877 89.6579 364.113 100.675 426.598 -114.783 30.7998 -120.263 -464.693 PRESSAVG: 47912500 -37.2322 -3.49233 66.7693 -3.49233 -13.1511 0.0253163 66.7693 0.0253163 12.0332 GPRESSAVG: 47912500 -38.4703 -3.6013 64.6388 -5.70688 -12.0564 2.71435 68.9111 -0.873246 12.4463 TIMING: 47912500 CPU: 58975.5, 0.00845979/step Wall: 58975.5, 0.00845979/step, 4.9055 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47912500 1904.2563 10359.2569 6772.7990 81.5128 -67969.0471 -430.5242 0.0000 0.0000 21881.9005 -27399.8457 309.2242 -49281.7462 -27231.4036 310.4532 202.8623 198.9272 310580.1974 -12.7834 -12.6935 PRESSURE: 47913000 90.3438 184.195 276.34 184.195 376.408 351.49 276.34 351.49 -360.52 GPRESSURE: 47913000 65.0171 237.572 342.588 56.7118 324.981 379.574 12.057 320.468 -208.497 PRESSAVG: 47913000 -56.8498 3.41933 -4.81829 3.41933 -13.3017 26.3522 -4.81829 26.3522 -0.563699 GPRESSAVG: 47913000 -60.0983 2.576 -3.86198 2.74677 -15.6879 27.8707 -3.25684 26.3338 0.659472 TIMING: 47913000 CPU: 58979.7, 0.00840471/step Wall: 58979.7, 0.0084047/step, 4.87239 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47913000 1883.2649 10443.4903 6901.5738 81.7810 -67860.8926 -657.6889 0.0000 0.0000 22001.5406 -27206.9309 310.9149 -49208.4715 -27033.3144 310.2626 35.4105 60.5005 310930.0836 -23.5717 -25.0423 PRESSURE: 47913500 45.8957 -83.4434 18.2002 -83.4434 -262.23 -316.127 18.2002 -316.127 463.988 GPRESSURE: 47913500 145.971 19.7092 103.881 -21.4974 -125.177 -280.268 -58.1971 -123.742 288.725 PRESSAVG: 47913500 48.8651 -6.30182 19.2496 -6.30182 -13.8788 -3.7227 19.2496 -3.7227 14.877 GPRESSAVG: 47913500 47.7857 -4.70796 20.0031 -5.55645 -14.8896 -4.36446 17.8221 -2.91675 14.5753 TIMING: 47913500 CPU: 58983.9, 0.00845995/step Wall: 58983.9, 0.00845995/step, 4.90325 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47913500 1883.5178 10435.4306 6824.1847 84.2977 -67503.8235 -758.4499 0.0000 0.0000 22003.1536 -27031.6891 310.9377 -49034.8427 -26862.9107 310.6092 82.5510 103.1730 310872.5453 16.6211 15.8238 LDB: ============= START OF LOAD BALANCING ============== 58989.5 LDB: ============== END OF LOAD BALANCING =============== 58989.5 LDB: =============== DONE WITH MIGRATION ================ 58989.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58989.8 LDB: Largest compute 952 load 0.044414 is 14.8% of average load 0.299419 LDB: Average compute 0.010255 is 3.4% of average load 0.299419 LDB: TIME 58989.8 LOAD: AVG 0.299419 MAX 0.327076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 58989.8 LOAD: AVG 0.299419 MAX 0.327076 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 58989.8 LOAD: AVG 0.299419 MAX 0.31562 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 58989.8 LDB: =============== DONE WITH MIGRATION ================ 58989.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47914000 309.961 -101.452 9.11382 -101.452 -60.2981 319.85 9.11382 319.85 306.64 GPRESSURE: 47914000 341.79 -203.772 -110.307 -160.014 10.2726 312.882 -94.4563 471.067 225.141 PRESSAVG: 47914000 -58.7355 5.87344 -80.4356 5.87344 91.645 -45.4571 -80.4356 -45.4571 20.1914 GPRESSAVG: 47914000 -58.7137 3.97571 -81.5199 5.25113 91.0813 -44.0316 -79.8059 -43.0022 20.5369 TIMING: 47914000 CPU: 58988.1, 0.00848217/step Wall: 58988.1, 0.00848217/step, 4.91494 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47914000 1893.3540 10438.6777 6801.2854 78.4023 -67850.3236 -601.6034 0.0000 0.0000 21981.0988 -27259.1087 310.6260 -49240.2075 -27091.5667 311.4446 185.4342 192.4010 309904.7910 17.7003 17.6348 PRESSURE: 47914500 182.543 -11.5381 -211.164 -11.5381 594.062 291.793 -211.164 291.793 522.78 GPRESSURE: 47914500 192.467 158.709 -363.693 -48.8761 604.76 295.282 -443.406 73.2541 562.27 PRESSAVG: 47914500 -64.6415 28.1663 -23.8448 28.1663 -7.41718 17.8048 -23.8448 17.8048 -0.11817 GPRESSAVG: 47914500 -63.7932 27.2928 -25.0162 26.5536 -7.68654 18.5957 -24.7373 16.9329 1.82138 TIMING: 47914500 CPU: 58992.4, 0.00847972/step Wall: 58992.4, 0.00847972/step, 4.91235 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47914500 1879.4650 10438.8828 6811.8689 68.1987 -67921.1427 -521.5945 0.0000 0.0000 22011.9680 -27232.3539 311.0622 -49244.3218 -27069.7963 310.3691 433.1283 453.1658 310866.9839 -24.0589 -23.2195 WRITING COORDINATES TO DCD FILE AT STEP 47915000 WRITING COORDINATES TO RESTART FILE AT STEP 47915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47915000 440.705 -268.917 19.1781 -268.917 607.204 181.757 19.1781 181.757 386.958 GPRESSURE: 47915000 560.311 -329.451 169.061 -109.662 609.741 37.4223 -183.591 -19.9975 392.682 PRESSAVG: 47915000 -78.3071 69.6261 -12.6941 69.6261 44.1178 25.6665 -12.6941 25.6665 14.4627 GPRESSAVG: 47915000 -78.7002 69.7245 -11.0759 71.0985 44.3916 25.5226 -13.1948 26.6751 14.3432 TIMING: 47915000 CPU: 58996.6, 0.00846235/step Wall: 58996.6, 0.00846235/step, 4.90111 hours remaining, 3852.328125 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: 47915000 1844.3590 10351.7666 6794.2598 75.5980 -67904.6580 -494.5312 0.0000 0.0000 22158.7341 -27174.4717 313.1363 -49333.2058 -26995.7283 310.1215 478.2892 520.9112 310845.9451 -6.5755 -6.6551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47915000 PRESSURE: 47915500 -215.629 193.626 56.1585 193.626 214.183 -215.268 56.1585 -215.268 -410.655 GPRESSURE: 47915500 -192.371 72.8857 145.522 143.592 357.141 -162.878 123.942 -102.207 -526.726 PRESSAVG: 47915500 7.51959 23.0855 15.9085 23.0855 44.1522 -42.1407 15.9085 -42.1407 27.252 GPRESSAVG: 47915500 9.90141 22.7266 15.5082 23.558 44.3356 -42.7276 15.1234 -44.6333 27.3511 TIMING: 47915500 CPU: 59000.8, 0.00847755/step Wall: 59000.8, 0.00847755/step, 4.90874 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47915500 1892.2747 10365.5038 6796.6286 87.8765 -67979.4001 -427.2711 0.0000 0.0000 22137.2541 -27127.1336 312.8327 -49264.3876 -26952.5798 310.0341 -137.3670 -120.6523 310821.3343 26.3079 27.1960 LDB: ============= START OF LOAD BALANCING ============== 59003.1 LDB: ============== END OF LOAD BALANCING =============== 59003.1 LDB: =============== DONE WITH MIGRATION ================ 59003.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59003.4 LDB: Largest compute 754 load 0.044068 is 14.8% of average load 0.298464 LDB: Average compute 0.010196 is 3.4% of average load 0.298464 LDB: TIME 59003.4 LOAD: AVG 0.298464 MAX 0.320345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59003.4 LOAD: AVG 0.298464 MAX 0.320345 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59003.4 LOAD: AVG 0.298464 MAX 0.314631 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59003.4 LDB: =============== DONE WITH MIGRATION ================ 59003.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47916000 -393.637 622.948 189.887 622.948 293.962 -171.304 189.887 -171.304 6.46263 GPRESSURE: 47916000 -297.939 490.775 226.695 650.966 258.511 -99.9193 52.2826 77.3959 15.2572 PRESSAVG: 47916000 -59.1566 69.7343 -8.43169 69.7343 35.3777 -7.30803 -8.43169 -7.30803 -5.78186 GPRESSAVG: 47916000 -60.1913 69.92 -7.25566 70.2278 34.2008 -5.04795 -7.41947 -8.0987 -3.78873 TIMING: 47916000 CPU: 59005.1, 0.00848749/step Wall: 59005.1, 0.00848749/step, 4.91331 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47916000 1902.3923 10318.4238 6798.6170 79.9274 -67710.3821 -649.9083 0.0000 0.0000 21921.3016 -27339.6283 309.7810 -49260.9299 -27164.2646 309.8816 -31.0706 -8.0571 310797.1635 -9.8536 -9.9264 PRESSURE: 47916500 347.236 -100.785 48.0378 -100.785 -24.7081 13.1261 48.0378 13.1261 -480.216 GPRESSURE: 47916500 31.5965 4.61614 157.512 -215.925 238.878 28.2268 141.114 -113.163 -341.083 PRESSAVG: 47916500 -22.0836 67.9944 -42.4452 67.9944 24.7507 -4.22535 -42.4452 -4.22535 -14.3678 GPRESSAVG: 47916500 -22.8056 69.7541 -40.4731 66.9997 27.2657 -5.58731 -42.5853 -1.4217 -14.33 TIMING: 47916500 CPU: 59009.3, 0.00840214/step Wall: 59009.3, 0.00840214/step, 4.86274 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47916500 1897.8187 10541.8093 6839.7714 76.3528 -67753.2380 -595.7269 0.0000 0.0000 21915.4374 -27077.7752 309.6981 -48993.2126 -26905.8869 311.3905 -52.5625 -23.5361 312350.7289 -3.9002 -3.2900 PRESSURE: 47917000 231.608 244.539 -111.99 244.539 -462.517 -12.0335 -111.99 -12.0335 8.6443 GPRESSURE: 47917000 177.333 309.282 -256.1 -64.4581 -433.124 -9.86052 144.353 4.94152 113.297 PRESSAVG: 47917000 -31.5507 53.8705 12.773 53.8705 -2.95981 -71.2234 12.773 -71.2234 9.78503 GPRESSAVG: 47917000 -31.7523 55.266 10.7603 52.8291 -1.724 -68.4311 14.3543 -72.1671 7.6885 TIMING: 47917000 CPU: 59013.5, 0.00835819/step Wall: 59013.5, 0.00835819/step, 4.83614 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47917000 1945.8804 10383.4728 6794.9457 74.2565 -67645.3519 -519.0215 0.0000 0.0000 21969.5786 -26996.2395 310.4632 -48965.8180 -26826.2133 311.0813 -74.0884 -47.4982 312585.5990 -8.2418 -8.5959 LDB: ============= START OF LOAD BALANCING ============== 59016.5 LDB: ============== END OF LOAD BALANCING =============== 59016.5 LDB: =============== DONE WITH MIGRATION ================ 59016.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59016.9 LDB: Largest compute 754 load 0.045188 is 15.2% of average load 0.298158 LDB: Average compute 0.010197 is 3.4% of average load 0.298158 LDB: TIME 59016.9 LOAD: AVG 0.298158 MAX 0.326157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59016.9 LOAD: AVG 0.298158 MAX 0.326157 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59016.9 LOAD: AVG 0.298158 MAX 0.314332 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59016.9 LDB: =============== DONE WITH MIGRATION ================ 59016.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47917500 65.0138 70.2737 -504.687 70.2737 318.908 402.557 -504.687 402.557 424.124 GPRESSURE: 47917500 70.8813 96.5369 -517.143 284.089 310.825 345.675 -318.817 267.107 539.818 PRESSAVG: 47917500 -23.7841 6.16546 -11.3055 6.16546 -5.94672 25.2351 -11.3055 25.2351 47.6576 GPRESSAVG: 47917500 -24.894 7.59451 -10.8595 7.37991 -3.77591 24.0439 -10.629 23.9941 47.2419 TIMING: 47917500 CPU: 59017.7, 0.00844593/step Wall: 59017.7, 0.00844593/step, 4.88573 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47917500 1890.7064 10389.2096 6797.5116 91.0053 -67796.9705 -498.6144 0.0000 0.0000 21978.9134 -27148.2387 310.5951 -49127.1520 -26976.4934 311.0622 269.3484 307.1749 311159.8099 5.9756 6.1907 PRESSURE: 47918000 -184.757 -320.328 269.512 -320.328 19.6431 182.709 269.512 182.709 580.104 GPRESSURE: 47918000 -29.2634 -224.159 344.249 -235.707 -63.1182 170.68 198.123 158.723 550.696 PRESSAVG: 47918000 1.34799 -8.46103 74.2464 -8.46103 20.8101 -6.82631 74.2464 -6.82631 26.6448 GPRESSAVG: 47918000 0.971032 -11.0731 72.8999 -8.35787 18.9255 -7.96474 75.7939 -6.68868 25.5462 TIMING: 47918000 CPU: 59021.9, 0.00838761/step Wall: 59021.9, 0.00838761/step, 4.85083 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47918000 1863.4849 10271.3331 6804.3401 86.7945 -67282.1350 -851.6498 0.0000 0.0000 21897.4072 -27210.4250 309.4433 -49107.8322 -27042.7329 310.7355 138.3301 152.7714 311902.5994 16.2676 15.1475 PRESSURE: 47918500 -73.0417 243.558 87.5449 243.558 211.356 -240.634 87.5449 -240.634 610.173 GPRESSURE: 47918500 46.3219 135.081 274.051 180.203 219.361 -277.554 35.7355 61.8513 463.248 PRESSAVG: 47918500 -22.012 -10.9788 74.0973 -10.9788 -2.00621 -3.62516 74.0973 -3.62516 17.3486 GPRESSAVG: 47918500 -23.0882 -11.5552 72.592 -10.9354 -0.0452046 -2.60616 73.0373 -5.01789 16.8518 TIMING: 47918500 CPU: 59026.1, 0.00838945/step Wall: 59026.1, 0.00838945/step, 4.85073 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47918500 1871.5685 10354.9006 6825.1907 76.9788 -67646.1859 -660.9522 0.0000 0.0000 22089.7243 -27088.7753 312.1610 -49178.4996 -26902.8887 310.0581 249.4958 242.9770 312394.2846 -2.2232 -2.0939 LDB: ============= START OF LOAD BALANCING ============== 59030 LDB: ============== END OF LOAD BALANCING =============== 59030 LDB: =============== DONE WITH MIGRATION ================ 59030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59030.3 LDB: Largest compute 754 load 0.043881 is 14.8% of average load 0.297456 LDB: Average compute 0.010197 is 3.4% of average load 0.297456 LDB: TIME 59030.3 LOAD: AVG 0.297456 MAX 0.316386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59030.3 LOAD: AVG 0.297456 MAX 0.316386 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59030.3 LOAD: AVG 0.297456 MAX 0.313282 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59030.3 LDB: =============== DONE WITH MIGRATION ================ 59030.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47919000 289.862 -104.121 410.19 -104.121 562.133 29.8278 410.19 29.8278 -30.3145 GPRESSURE: 47919000 432.212 -83.5265 326.428 -124.905 534.883 8.52035 184.33 -389.64 -37.138 PRESSAVG: 47919000 -5.47143 -7.23984 86.8231 -7.23984 15.4087 -18.1782 86.8231 -18.1782 26.6203 GPRESSAVG: 47919000 -3.00148 -5.70893 87.9123 -5.21449 16.642 -19.469 85.7746 -17.5762 27.8608 TIMING: 47919000 CPU: 59030.3, 0.00845639/step Wall: 59030.3, 0.00845639/step, 4.88827 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47919000 1836.2028 10334.7921 6868.7441 85.5793 -67740.1158 -597.6197 0.0000 0.0000 21935.8201 -27276.5971 309.9862 -49212.4172 -27103.1612 310.8667 273.8934 309.9855 311850.3142 12.1859 13.8338 PRESSURE: 47919500 523.376 -87.7522 -442.699 -87.7522 -163.408 207.416 -442.699 207.416 362.853 GPRESSURE: 47919500 383.119 3.01884 -379.008 -81.8823 -4.68857 345.718 -393.197 84.4236 325.14 PRESSAVG: 47919500 -9.33532 21.2199 59.7465 21.2199 9.01604 26.2195 59.7465 26.2195 25.8562 GPRESSAVG: 47919500 -9.76535 21.4905 59.5804 19.9037 8.80219 26.988 58.4468 25.0375 26.3175 TIMING: 47919500 CPU: 59034.6, 0.00851997/step Wall: 59034.6, 0.00851996/step, 4.92383 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47919500 1848.1274 10420.2581 6806.2379 84.1159 -68062.7485 -373.4616 0.0000 0.0000 21988.1296 -27289.3413 310.7254 -49277.4709 -27121.1007 310.2603 240.9403 234.5237 311613.2431 8.5123 8.4514 WRITING COORDINATES TO DCD FILE AT STEP 47920000 WRITING COORDINATES TO RESTART FILE AT STEP 47920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47920000 -379.34 119.006 12.3838 119.006 270.483 73.2237 12.3838 73.2237 570.697 GPRESSURE: 47920000 -240.9 45.3044 109.455 193.938 212.08 76.4938 46.6522 144.456 492.008 PRESSAVG: 47920000 -20.8381 13.8392 49.6603 13.8392 19.9531 -47.0217 49.6603 -47.0217 16.3305 GPRESSAVG: 47920000 -20.6919 15.463 49.3091 12.8399 21.2909 -46.4081 50.1033 -46.4362 15.6806 TIMING: 47920000 CPU: 59038.8, 0.00855192/step Wall: 59038.8, 0.00855192/step, 4.94111 hours remaining, 3852.328125 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: 47920000 1827.9840 10185.3144 6850.3951 84.8017 -68117.9566 -358.3714 0.0000 0.0000 22083.0186 -27444.8143 312.0663 -49527.8329 -27279.6598 309.6806 153.9468 154.3958 311099.8792 5.1485 5.4265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47920000 LDB: ============= START OF LOAD BALANCING ============== 59043.6 LDB: ============== END OF LOAD BALANCING =============== 59043.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59043.6 LDB: ============= START OF LOAD BALANCING ============== 59044 LDB: Largest compute 754 load 0.043412 is 14.6% of average load 0.298161 LDB: Average compute 0.010206 is 3.4% of average load 0.298161 LDB: TIME 59044 LOAD: AVG 0.298161 MAX 0.322966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59044 LOAD: AVG 0.298161 MAX 0.322966 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59044 LOAD: AVG 0.298161 MAX 0.313939 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59044 LDB: =============== DONE WITH MIGRATION ================ 59044 Info: useSync: 1 useProxySync: 0 PRESSURE: 47920500 -85.2276 -81.8819 -346.655 -81.8819 163.16 -83.0162 -346.655 -83.0162 890.323 GPRESSURE: 47920500 -29.3111 -102.033 -256.98 41.2062 103.457 -99.2547 -90.4989 -71.8169 985.121 PRESSAVG: 47920500 -34.5064 53.7916 -53.8834 53.7916 45.3232 12.8877 -53.8834 12.8877 -4.61811 GPRESSAVG: 47920500 -34.9259 52.5783 -55.3423 56.5712 44.7119 14.1603 -54.119 12.967 -3.91101 TIMING: 47920500 CPU: 59043.1, 0.00849521/step Wall: 59043.1, 0.00849521/step, 4.90716 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47920500 1881.4919 10175.6579 6879.4402 85.2382 -67755.4321 -493.2100 0.0000 0.0000 21838.5453 -27388.2685 308.6115 -49226.8139 -27216.0452 308.3453 322.7518 353.0887 312768.7765 2.0663 1.9583 PRESSURE: 47921000 536.29 126.465 242.234 126.465 -422.887 -126.672 242.234 -126.672 -211.092 GPRESSURE: 47921000 550.889 373.828 210.743 146.161 -278.277 -162.865 285.161 72.2629 -258.488 PRESSAVG: 47921000 40.8346 77.353 10.8142 77.353 -79.733 19.0536 10.8142 19.0536 15.1279 GPRESSAVG: 47921000 41.3048 79.7127 10.7476 75.076 -81.5599 16.6081 8.26141 19.1569 15.2829 TIMING: 47921000 CPU: 59047.3, 0.00842439/step Wall: 59047.3, 0.00842439/step, 4.86509 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47921000 1871.3769 10342.6689 6846.1451 77.5890 -67872.5679 -492.8127 0.0000 0.0000 21849.1243 -27378.4764 308.7610 -49227.6007 -27203.8963 309.2015 -32.5629 4.7080 310760.6577 -7.9235 -8.3240 PRESSURE: 47921500 208.955 26.866 145.678 26.866 -427.61 -103.81 145.678 -103.81 80.8694 GPRESSURE: 47921500 352.43 127.708 62.823 24.5805 -440.628 -212.577 179.101 87.6303 35.5716 PRESSAVG: 47921500 24.8008 -12.3251 7.62676 -12.3251 16.6482 11.8336 7.62676 11.8336 3.03426 GPRESSAVG: 47921500 26.5217 -12.3693 8.76625 -10.8475 15.4096 10.5055 8.33254 14.3355 4.10564 TIMING: 47921500 CPU: 59051.5, 0.00847148/step Wall: 59051.5, 0.00847147/step, 4.8911 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47921500 1897.7439 10250.0109 6771.8079 76.7139 -67790.9724 -598.9443 0.0000 0.0000 21783.8013 -27609.8388 307.8379 -49393.6401 -27441.7901 309.2519 -45.9285 -17.5423 311060.5634 14.8278 15.3457 LDB: ============= START OF LOAD BALANCING ============== 59057.2 LDB: ============== END OF LOAD BALANCING =============== 59057.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59057.2 LDB: ============= START OF LOAD BALANCING ============== 59057.5 LDB: Largest compute 952 load 0.042514 is 14.2% of average load 0.299343 LDB: Average compute 0.010226 is 3.4% of average load 0.299343 LDB: TIME 59057.5 LOAD: AVG 0.299343 MAX 0.328177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59057.5 LOAD: AVG 0.299343 MAX 0.328177 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59057.5 LOAD: AVG 0.299343 MAX 0.31571 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59057.5 LDB: =============== DONE WITH MIGRATION ================ 59057.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47922000 -436.648 96.2171 561.554 96.2171 473.437 138.204 561.554 138.204 -345.931 GPRESSURE: 47922000 -266.954 226.238 515.95 0.187906 422.678 144.201 412.722 89.689 -377.859 PRESSAVG: 47922000 5.44112 14.9582 16.0916 14.9582 25.5038 22.8254 16.0916 22.8254 35.5951 GPRESSAVG: 47922000 4.10578 13.0736 15.2595 16.3815 24.9447 23.0442 15.7486 22.4644 34.1706 TIMING: 47922000 CPU: 59055.8, 0.00849814/step Wall: 59055.8, 0.00849815/step, 4.90532 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47922000 1932.7173 10539.1398 6774.4463 85.9322 -68017.0772 -536.7027 0.0000 0.0000 21904.6851 -27316.8593 309.5462 -49221.5444 -27148.5297 309.2932 -103.0473 -74.0449 310967.5426 22.1800 21.0737 PRESSURE: 47922500 -216.486 121.787 -20.4139 121.787 -92.6462 301.346 -20.4139 301.346 -453.106 GPRESSURE: 47922500 -166.166 338.241 6.2922 14.6686 -151.315 259.686 119.542 132.057 -400.297 PRESSAVG: 47922500 -58.3621 -22.9021 10.4126 -22.9021 82.2454 97.5405 10.4126 97.5405 -31.466 GPRESSAVG: 47922500 -57.9224 -23.5233 11.5297 -23.7388 82.1825 97.0293 13.0455 95.8264 -31.1468 TIMING: 47922500 CPU: 59060, 0.00840248/step Wall: 59060, 0.00840248/step, 4.84893 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47922500 1829.7789 10424.9976 6856.0224 84.9232 -67997.6624 -512.0366 0.0000 0.0000 21871.5367 -27442.4402 309.0777 -49313.9769 -27263.5618 309.9692 -254.0794 -239.2592 312333.7904 -2.5275 -2.2956 PRESSURE: 47923000 -367.398 -161.344 37.8696 -161.344 65.9878 -254.701 37.8696 -254.701 -489.535 GPRESSURE: 47923000 -229.419 -181.447 -129.184 -83.5613 4.73692 -174.319 22.3346 -297.895 -545.359 PRESSAVG: 47923000 -68.4135 -48.3829 -6.21 -48.3829 42.2982 57.0444 -6.21 57.0444 -11.9847 GPRESSAVG: 47923000 -68.4844 -47.3753 -7.47197 -45.6275 41.5552 57.2561 -6.07134 57.3857 -12.2282 TIMING: 47923000 CPU: 59064.2, 0.00838526/step Wall: 59064.2, 0.00838526/step, 4.83783 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47923000 1862.6503 10288.1243 6785.5098 71.1501 -67860.3974 -664.9812 0.0000 0.0000 21660.8603 -27857.0839 306.1006 -49517.9442 -27680.0770 307.4758 -263.6485 -256.6804 312370.8610 -12.7000 -13.0525 PRESSURE: 47923500 -51.4175 12.8105 64.6126 12.8105 63.6654 -337.939 64.6126 -337.939 450.482 GPRESSURE: 47923500 -148.609 22.9547 38.3396 -120.325 207.166 -266.328 4.9208 -286.044 437.087 PRESSAVG: 47923500 -60.0533 -66.5372 -10.6025 -66.5372 24.8609 27.0298 -10.6025 27.0298 -7.22697 GPRESSAVG: 47923500 -61.2518 -65.2307 -11.1519 -69.5006 24.4739 27.1414 -10.3871 27.5774 -8.18769 TIMING: 47923500 CPU: 59068.4, 0.00840609/step Wall: 59068.4, 0.00840609/step, 4.84868 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47923500 1841.8484 10331.3665 6839.5395 85.3857 -67985.9978 -480.1142 0.0000 0.0000 21731.2798 -27636.6921 307.0957 -49367.9719 -27476.0998 307.4824 154.2432 165.2147 311037.3722 -14.1398 -14.9885 LDB: ============= START OF LOAD BALANCING ============== 59070.6 LDB: ============== END OF LOAD BALANCING =============== 59070.6 LDB: =============== DONE WITH MIGRATION ================ 59070.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59070.9 LDB: Largest compute 754 load 0.046887 is 15.7% of average load 0.298029 LDB: Average compute 0.010218 is 3.4% of average load 0.298029 LDB: TIME 59070.9 LOAD: AVG 0.298029 MAX 0.323091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59070.9 LOAD: AVG 0.298029 MAX 0.323091 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59071 LOAD: AVG 0.298029 MAX 0.314353 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59071 LDB: =============== DONE WITH MIGRATION ================ 59071 Info: useSync: 1 useProxySync: 0 PRESSURE: 47924000 -291.378 -363.221 -266.672 -363.221 317.675 -79.6911 -266.672 -79.6911 -182.439 GPRESSURE: 47924000 -171.218 37.0357 -208.379 -256.684 285.77 -267.039 -104.19 -156.27 -206.359 PRESSAVG: 47924000 -79.9146 73.8335 -27.1046 73.8335 65.4292 21.0278 -27.1046 21.0278 6.49274 GPRESSAVG: 47924000 -78.39 73.8246 -26.7103 75.787 64.9368 21.3258 -27.5173 20.0528 5.89338 TIMING: 47924000 CPU: 59072.6, 0.00845041/step Wall: 59072.6, 0.00845041/step, 4.87307 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47924000 1894.0539 10354.8116 6836.5733 77.1196 -67689.2305 -528.6683 0.0000 0.0000 21796.3742 -27258.9662 308.0156 -49055.3404 -27096.0786 309.3363 -52.0476 -30.6026 311240.0462 -2.6642 -2.5199 PRESSURE: 47924500 -705.098 59.8135 -62.559 59.8135 -227.701 278.185 -62.559 278.185 -276.557 GPRESSURE: 47924500 -549.523 142.319 -122.934 -72.5132 -250.481 198.821 -155.861 283.815 -298.168 PRESSAVG: 47924500 23.8731 0.431301 9.26887 0.431301 20.3722 37.6232 9.26887 37.6232 5.70994 GPRESSAVG: 47924500 21.4411 2.1929 8.70803 0.0227489 17.6924 39.4158 7.29314 37.8529 5.23166 TIMING: 47924500 CPU: 59076.8, 0.00843547/step Wall: 59076.8, 0.00843547/step, 4.86328 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47924500 1886.4507 10308.0152 6805.6246 84.5180 -67606.4274 -624.7902 0.0000 0.0000 21972.8398 -27173.7693 310.5093 -49146.6091 -27010.1118 310.0440 -403.1188 -366.0573 312427.8702 16.6517 14.7884 WRITING COORDINATES TO DCD FILE AT STEP 47925000 WRITING COORDINATES TO RESTART FILE AT STEP 47925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47925000 80.0183 107.162 169.912 107.162 -127.542 251.718 169.912 251.718 622.079 GPRESSURE: 47925000 54.6687 -45.0929 70.1581 76.257 123.915 226.338 137.252 473.97 430.351 PRESSAVG: 47925000 -34.0523 60.4652 -0.594996 60.4652 -44.1238 52.6316 -0.594996 52.6316 -3.59324 GPRESSAVG: 47925000 -36.9521 60.4027 -1.40973 61.4258 -41.8163 51.3133 0.0560216 52.4006 -3.33732 TIMING: 47925000 CPU: 59081.1, 0.00847763/step Wall: 59081.1, 0.00847763/step, 4.88641 hours remaining, 3852.328125 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: 47925000 1865.2829 10288.2604 6843.3812 93.9032 -67482.8358 -684.3193 0.0000 0.0000 21748.1562 -27328.1713 307.3342 -49076.3274 -27162.5671 309.2272 191.5183 202.9780 311523.8906 -27.2564 -27.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47925000 LDB: ============= START OF LOAD BALANCING ============== 59084.2 LDB: ============== END OF LOAD BALANCING =============== 59084.2 LDB: =============== DONE WITH MIGRATION ================ 59084.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59084.5 LDB: Largest compute 952 load 0.043403 is 14.6% of average load 0.298072 LDB: Average compute 0.010184 is 3.4% of average load 0.298072 LDB: TIME 59084.5 LOAD: AVG 0.298072 MAX 0.320576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59084.5 LOAD: AVG 0.298072 MAX 0.320576 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59084.5 LOAD: AVG 0.298072 MAX 0.314204 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59084.5 LDB: =============== DONE WITH MIGRATION ================ 59084.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47925500 275.874 -42.804 186.994 -42.804 715.924 548.102 186.994 548.102 626.792 GPRESSURE: 47925500 235.124 180.406 139.034 -78.7596 823.477 361.42 225.895 586.699 670.013 PRESSAVG: 47925500 -23.7983 -13.9631 42.6728 -13.9631 -5.69618 -6.90002 42.6728 -6.90002 16.6903 GPRESSAVG: 47925500 -23.8301 -15.3324 42.4712 -14.7892 -5.38205 -5.96449 42.5388 -6.28101 16.8105 TIMING: 47925500 CPU: 59085.3, 0.00849585/step Wall: 59085.3, 0.00849585/step, 4.89574 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47925500 1830.0756 10299.9195 6779.0532 79.4157 -67680.4090 -575.8891 0.0000 0.0000 22097.0158 -27170.8183 312.2641 -49267.8341 -26995.5461 310.5920 539.5300 576.2045 311112.2776 -4.2680 -4.1339 PRESSURE: 47926000 349.115 -326.694 103.847 -326.694 685.465 -309.059 103.847 -309.059 -104.21 GPRESSURE: 47926000 402.572 -212.239 -44.6276 -347.706 629.607 -336.247 -20.8449 25.0506 -76.4898 PRESSAVG: 47926000 21.027 -23.2112 -12.381 -23.2112 -48.863 28.9886 -12.381 28.9886 5.1734 GPRESSAVG: 47926000 20.3437 -21.6389 -12.3264 -24.664 -49.677 31.6122 -11.0496 29.1761 5.03078 TIMING: 47926000 CPU: 59089.5, 0.00841226/step Wall: 59089.5, 0.00841226/step, 4.8464 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47926000 1829.7279 10358.1724 6821.5040 81.5892 -67676.4172 -586.1994 0.0000 0.0000 21958.4441 -27213.1791 310.3059 -49171.6231 -27049.6035 310.7607 310.1233 318.5631 310071.1014 -7.5542 -8.1008 PRESSURE: 47926500 149.457 -20.1377 -49.0485 -20.1377 -47.0435 -92.5424 -49.0485 -92.5424 616.713 GPRESSURE: 47926500 149.217 156.329 -62.7718 44.4174 104.536 -1.32385 -107.532 57.4741 538.957 PRESSAVG: 47926500 -8.96821 54.9179 12.3341 54.9179 52.6925 13.6658 12.3341 13.6658 -17.6608 GPRESSAVG: 47926500 -9.88869 50.8907 12.7422 56.1669 55.0094 11.5054 11.7815 14.967 -16.8676 TIMING: 47926500 CPU: 59093.7, 0.00846106/step Wall: 59093.7, 0.00846106/step, 4.87333 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47926500 1841.0995 10315.1451 6873.9004 84.9871 -67690.8189 -626.5689 0.0000 0.0000 21805.7402 -27396.5155 308.1479 -49202.2557 -27228.2643 310.4260 239.7086 264.2367 311438.5474 8.6878 9.4177 LDB: ============= START OF LOAD BALANCING ============== 59097.7 LDB: ============== END OF LOAD BALANCING =============== 59097.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59097.7 LDB: ============= START OF LOAD BALANCING ============== 59098 LDB: Largest compute 754 load 0.040584 is 13.6% of average load 0.298453 LDB: Average compute 0.010239 is 3.4% of average load 0.298453 LDB: TIME 59098 LOAD: AVG 0.298453 MAX 0.323583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59098 LOAD: AVG 0.298453 MAX 0.323583 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59098 LOAD: AVG 0.298453 MAX 0.314784 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59098 LDB: =============== DONE WITH MIGRATION ================ 59098 Info: useSync: 1 useProxySync: 0 PRESSURE: 47927000 471.998 286.636 -62.5611 286.636 667.262 404.916 -62.5611 404.916 224.999 GPRESSURE: 47927000 581.524 354.961 -83.7343 243.115 583.336 461.3 -186.692 434.419 216.4 PRESSAVG: 47927000 -42.9388 -33.4754 -28.2699 -33.4754 83.5731 53.2604 -28.2699 53.2604 15.4534 GPRESSAVG: 47927000 -43.2237 -33.722 -29.9698 -33.3758 84.9132 53.8686 -24.694 51.7394 15.9676 TIMING: 47927000 CPU: 59098, 0.00848596/step Wall: 59098, 0.00848596/step, 4.8865 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47927000 1845.2711 10399.3428 6802.2790 90.7557 -67726.1854 -585.0278 0.0000 0.0000 22032.2176 -27141.3471 311.3484 -49173.5646 -26975.8331 310.6794 454.7531 460.4202 311168.0968 18.6959 19.2190 PRESSURE: 47927500 768.553 -600.209 -318.951 -600.209 -235.379 -282.129 -318.951 -282.129 475.372 GPRESSURE: 47927500 775.282 -601.031 -240.843 -504.311 -9.70946 -140.808 -299.034 -239.87 286.464 PRESSAVG: 47927500 -28.1934 -11.0362 54.0216 -11.0362 -55.4288 37.6706 54.0216 37.6706 -19.4229 GPRESSAVG: 47927500 -29.6033 -12.1409 55.8057 -10.1382 -52.4779 35.6076 53.0453 38.2933 -21.1603 TIMING: 47927500 CPU: 59102.2, 0.00846095/step Wall: 59102.2, 0.00846095/step, 4.87092 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47927500 1888.4941 10433.4738 6794.3691 74.6696 -67967.7461 -397.9582 0.0000 0.0000 21905.6007 -27269.0971 309.5591 -49174.6978 -27100.3812 311.2702 336.1817 350.6788 312551.8408 -34.3484 -34.4139 PRESSURE: 47928000 640.985 116.252 340.11 116.252 168.691 -154.439 340.11 -154.439 -20.669 GPRESSURE: 47928000 436.034 233.002 249.641 52.9576 405.586 -198.152 236.68 -177.536 -3.07148 PRESSAVG: 47928000 -44.7564 -26.4426 43.786 -26.4426 48.8587 -22.765 43.786 -22.765 -14.0463 GPRESSAVG: 47928000 -44.7228 -25.8784 42.5716 -26.0079 50.8068 -22.8083 45.6833 -23.5468 -12.7115 TIMING: 47928000 CPU: 59106.5, 0.00847012/step Wall: 59106.5, 0.00847012/step, 4.87502 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47928000 1864.9566 10508.6062 6769.4013 83.9476 -67873.3738 -528.9807 0.0000 0.0000 22028.4616 -27146.9812 311.2953 -49175.4428 -26970.4361 310.0463 263.0024 279.5159 309445.0882 -3.3147 -2.2092 LDB: ============= START OF LOAD BALANCING ============== 59111.2 LDB: ============== END OF LOAD BALANCING =============== 59111.2 LDB: =============== DONE WITH MIGRATION ================ 59111.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59111.6 LDB: Largest compute 754 load 0.040221 is 13.5% of average load 0.298671 LDB: Average compute 0.010227 is 3.4% of average load 0.298671 LDB: TIME 59111.6 LOAD: AVG 0.298671 MAX 0.327998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59111.6 LOAD: AVG 0.298671 MAX 0.327998 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59111.6 LOAD: AVG 0.298671 MAX 0.314417 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59111.6 LDB: =============== DONE WITH MIGRATION ================ 59111.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47928500 -379.163 -10.6646 202.476 -10.6646 359.321 -74.8562 202.476 -74.8562 -51.8877 GPRESSURE: 47928500 -389.578 -53.0306 208.759 18.6922 445.872 -136.313 107.98 -92.6406 -38.5941 PRESSAVG: 47928500 -23.2234 -10.4549 -42.4998 -10.4549 -1.26109 -24.0312 -42.4998 -24.0312 3.80222 GPRESSAVG: 47928500 -23.7137 -10.7559 -41.7113 -9.06227 -0.463563 -24.2867 -41.3561 -23.8637 2.97638 TIMING: 47928500 CPU: 59110.7, 0.00850171/step Wall: 59110.7, 0.00850171/step, 4.89203 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47928500 1914.8141 10458.1577 6765.5278 82.7338 -67659.7120 -671.7798 0.0000 0.0000 21851.9392 -27258.3194 308.8008 -49110.2586 -27090.1254 311.7155 -23.9099 5.8998 311505.5120 -6.8941 -7.0670 PRESSURE: 47929000 691.867 182.015 -370.263 182.015 175.491 -107.772 -370.263 -107.772 164.371 GPRESSURE: 47929000 622.338 262.248 -386.124 -140.534 214.016 12.0116 -386.633 -128.056 223.251 PRESSAVG: 47929000 50.171 17.8504 -39.3069 17.8504 -4.13393 22.1478 -39.3069 22.1478 9.68582 GPRESSAVG: 47929000 51.6315 16.9985 -39.9987 19.6651 -4.91553 22.8763 -38.6339 21.4313 10.5389 TIMING: 47929000 CPU: 59114.9, 0.00845709/step Wall: 59114.9, 0.00845709/step, 4.86517 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47929000 1896.5883 10345.2672 6733.8423 76.8165 -67936.8840 -348.6941 0.0000 0.0000 21906.1299 -27326.9338 309.5666 -49233.0637 -27167.9321 310.5676 343.9100 353.2015 311126.9186 18.5743 19.0850 PRESSURE: 47929500 -228.518 -0.618751 -203.511 -0.618751 408.253 118.928 -203.511 118.928 1.09476 GPRESSURE: 47929500 -228.058 -81.5 -160.927 -133.067 341.952 98.4635 -224.03 -61.904 71.4975 PRESSAVG: 47929500 50.6513 -66.5564 5.283 -66.5564 -33.8625 66.6501 5.283 66.6501 -1.7053 GPRESSAVG: 47929500 49.4204 -65.0585 5.15344 -65.5127 -32.1907 67.9476 3.81227 67.3819 -0.792883 TIMING: 47929500 CPU: 59119.1, 0.00843776/step Wall: 59119.1, 0.00843776/step, 4.85289 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47929500 1857.8343 10481.1341 6787.3688 83.8140 -67568.0205 -732.0045 0.0000 0.0000 22019.9706 -27069.9032 311.1753 -49089.8738 -26894.4595 310.8780 60.2766 61.7973 311557.3920 5.0278 5.4789 LDB: ============= START OF LOAD BALANCING ============== 59124.8 LDB: ============== END OF LOAD BALANCING =============== 59124.8 LDB: =============== DONE WITH MIGRATION ================ 59124.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59125.1 LDB: Largest compute 754 load 0.043350 is 14.5% of average load 0.298490 LDB: Average compute 0.010206 is 3.4% of average load 0.298490 LDB: TIME 59125.1 LOAD: AVG 0.29849 MAX 0.326061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59125.1 LOAD: AVG 0.29849 MAX 0.326061 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59125.1 LOAD: AVG 0.29849 MAX 0.314478 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59125.1 LDB: =============== DONE WITH MIGRATION ================ 59125.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47930000 WRITING COORDINATES TO RESTART FILE AT STEP 47930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47930000 -614.114 131.059 -295.08 131.059 29.1171 -10.8921 -295.08 -10.8921 -398.339 GPRESSURE: 47930000 -408.498 80.5328 -20.9054 47.1998 -17.023 -223.778 -471.921 -23.5003 -449.313 PRESSAVG: 47930000 4.69357 39.8083 49.9523 39.8083 -12.3964 61.0748 49.9523 61.0748 21.6111 GPRESSAVG: 47930000 8.50616 39.5831 50.2081 39.5514 -12.2882 60.9818 49.7288 60.6309 21.2633 TIMING: 47930000 CPU: 59123.4, 0.00850985/step Wall: 59123.4, 0.00850985/step, 4.89316 hours remaining, 3852.328125 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: 47930000 1908.9561 10206.0639 6919.7608 87.9609 -67470.6403 -687.9819 0.0000 0.0000 22056.7847 -26979.0957 311.6956 -49035.8804 -26809.9765 311.4654 -327.7788 -291.6115 312161.6518 4.6361 5.8271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47930000 PRESSURE: 47930500 120.665 214.195 435.105 214.195 168.773 -163.328 435.105 -163.328 -311.564 GPRESSURE: 47930500 101.785 386.675 489.354 238.638 173.752 -226.552 167.192 24.9262 -308.977 PRESSAVG: 47930500 27.2679 15.8727 -39.8999 15.8727 3.32024 24.1452 -39.8999 24.1452 4.47929 GPRESSAVG: 47930500 27.1192 16.4924 -38.8598 17.3667 4.975 27.3578 -38.5285 25.0012 3.10981 TIMING: 47930500 CPU: 59127.6, 0.00848558/step Wall: 59127.6, 0.00848558/step, 4.87803 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47930500 1791.0532 10423.2551 6887.0769 75.3951 -67796.5501 -631.1864 0.0000 0.0000 22000.2878 -27250.6684 310.8972 -49250.9562 -27083.1812 309.9989 -7.3753 -11.1464 311097.1987 11.6892 11.7347 PRESSURE: 47931000 -25.497 -106.536 -183.96 -106.536 -7.01549 -175.68 -183.96 -175.68 -260.271 GPRESSURE: 47931000 118.289 -93.2884 -228.562 -174.27 14.4813 -209.335 -194.051 22.1752 -345.259 PRESSAVG: 47931000 24.4259 -11.3368 -28.6072 -11.3368 -53.2526 -5.14468 -28.6072 -5.14468 -17.2553 GPRESSAVG: 47931000 23.8258 -11.4029 -27.3192 -11.5219 -52.3313 -4.37916 -28.5782 -5.29684 -16.0339 TIMING: 47931000 CPU: 59131.9, 0.00845559/step Wall: 59131.9, 0.00845559/step, 4.85962 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47931000 1944.9960 10323.1354 6784.8846 74.9870 -67828.1478 -478.7502 0.0000 0.0000 22176.1457 -27002.7492 313.3823 -49178.8949 -26835.0448 310.5995 -97.5944 -70.8297 311850.8284 -15.3606 -14.8465 PRESSURE: 47931500 255.627 110.862 40.8666 110.862 -192.161 185.682 40.8666 185.682 -600.036 GPRESSURE: 47931500 283.433 61.175 -12.3532 79.7261 -152.18 66.0249 -61.5976 199.707 -583.807 PRESSAVG: 47931500 -64.8148 -40.1423 -3.79199 -40.1423 48.6643 -38.9952 -3.79199 -38.9952 2.00927 GPRESSAVG: 47931500 -66.3849 -42.382 -4.72651 -40.4544 47.1625 -39.7664 -5.81363 -40.325 2.91816 TIMING: 47931500 CPU: 59136.1, 0.00844911/step Wall: 59136.1, 0.00844911/step, 4.85472 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47931500 1901.1939 10388.9307 6839.1923 74.2563 -67882.4328 -452.0093 0.0000 0.0000 22010.4028 -27120.4661 311.0401 -49130.8689 -26946.8408 311.0336 -178.8565 -150.8516 310892.7206 -4.7137 -5.4347 LDB: ============= START OF LOAD BALANCING ============== 59138.3 LDB: ============== END OF LOAD BALANCING =============== 59138.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59138.3 LDB: ============= START OF LOAD BALANCING ============== 59138.7 LDB: Largest compute 952 load 0.042962 is 14.4% of average load 0.298542 LDB: Average compute 0.010218 is 3.4% of average load 0.298542 LDB: TIME 59138.7 LOAD: AVG 0.298542 MAX 0.325259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59138.7 LOAD: AVG 0.298542 MAX 0.325259 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59138.7 LOAD: AVG 0.298542 MAX 0.314676 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59138.7 LDB: =============== DONE WITH MIGRATION ================ 59138.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47932000 -524.99 -7.40043 -218.098 -7.40043 -170.767 364.017 -218.098 364.017 -51.5441 GPRESSURE: 47932000 -504.093 -65.3394 -233.286 -97.2153 -123.113 252.46 -211.772 357.82 -60.1005 PRESSAVG: 47932000 36.9264 -20.3837 -7.04498 -20.3837 -31.6671 61.4835 -7.04498 61.4835 16.6804 GPRESSAVG: 47932000 37.0013 -18.2814 -6.68197 -20.8796 -32.2764 57.9864 -7.38286 62.459 15.5538 TIMING: 47932000 CPU: 59140.3, 0.00848584/step Wall: 59140.3, 0.00848584/step, 4.87464 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47932000 1928.2900 10518.5292 6772.5314 80.6280 -67703.1642 -592.4457 0.0000 0.0000 21996.0446 -26999.5868 310.8372 -48995.6314 -26828.8336 311.1452 -249.1004 -229.1023 311457.8845 7.3132 6.7596 PRESSURE: 47932500 -801.366 -55.959 -46.1105 -55.959 119.14 13.8476 -46.1105 13.8476 143.16 GPRESSURE: 47932500 -656.648 141.94 -120.031 -24.1655 5.46569 -164.332 -246.35 -73.6921 161.118 PRESSAVG: 47932500 58.8389 -16.4942 -117.165 -16.4942 15.2806 14.8526 -117.165 14.8526 -11.2867 GPRESSAVG: 47932500 58.7542 -17.2205 -116.831 -18.8528 16.2201 15.2517 -118.112 13.9707 -10.3428 TIMING: 47932500 CPU: 59144.6, 0.0085056/step Wall: 59144.6, 0.0085056/step, 4.88481 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47932500 1870.5692 10306.9459 6808.5381 86.8844 -67523.5266 -600.2109 0.0000 0.0000 22122.1716 -26928.6283 312.6196 -49050.7999 -26745.0860 312.4065 -179.6890 -163.3548 312355.5895 20.9443 21.5438 PRESSURE: 47933000 -755.953 25.034 221.69 25.034 -353.567 -28.6711 221.69 -28.6711 -291.582 GPRESSURE: 47933000 -676.349 127.573 316.147 127.434 -394.256 -38.8218 198.721 -52.0738 -307.889 PRESSAVG: 47933000 79.0818 67.8381 -79.9154 67.8381 -76.3995 -10.9398 -79.9154 -10.9398 17.298 GPRESSAVG: 47933000 76.8131 66.1314 -80.1303 69.0579 -76.0467 -10.4435 -79.8769 -10.56 15.9607 TIMING: 47933000 CPU: 59148.8, 0.00845304/step Wall: 59148.8, 0.00845304/step, 4.85345 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47933000 1859.0113 10339.8115 6850.1238 83.6197 -67579.7908 -723.9007 0.0000 0.0000 22035.4244 -27135.7007 311.3937 -49171.1252 -26966.6966 311.1722 -467.0341 -459.4979 313141.2994 6.6601 5.5757 LDB: ============= START OF LOAD BALANCING ============== 59151.9 LDB: ============== END OF LOAD BALANCING =============== 59151.9 LDB: =============== DONE WITH MIGRATION ================ 59151.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59152.3 LDB: Largest compute 952 load 0.042652 is 14.3% of average load 0.299031 LDB: Average compute 0.010215 is 3.4% of average load 0.299031 LDB: TIME 59152.3 LOAD: AVG 0.299031 MAX 0.330405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59152.3 LOAD: AVG 0.299031 MAX 0.330405 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59152.3 LOAD: AVG 0.299031 MAX 0.314858 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59152.3 LDB: =============== DONE WITH MIGRATION ================ 59152.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47933500 260.651 -91.9418 -174.93 -91.9418 185.559 -55.1008 -174.93 -55.1008 -94.0662 GPRESSURE: 47933500 399.796 -34.0841 -228.71 -69.8517 80.6801 -78.4435 -84.1665 -24.2586 -91.8397 PRESSAVG: 47933500 69.9212 38.0199 17.4058 38.0199 -96.1193 -10.7148 17.4058 -10.7148 -2.56549 GPRESSAVG: 47933500 71.9037 36.9227 15.6161 36.9227 -95.5847 -8.27174 17.5481 -12.6557 -5.05583 TIMING: 47933500 CPU: 59153.1, 0.00850004/step Wall: 59153.1, 0.00850004/step, 4.87926 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47933500 1873.9210 10252.3597 6844.3625 83.7548 -67933.4557 -325.4055 0.0000 0.0000 22099.3628 -27105.1004 312.2973 -49204.4632 -26922.3954 310.4710 117.3810 129.5454 312164.2365 -9.5879 -9.5789 PRESSURE: 47934000 312.03 -50.8483 236.87 -50.8483 -198.093 -43.9796 236.87 -43.9796 -121.678 GPRESSURE: 47934000 308.785 -92.9112 14.5005 -222.159 -207.647 178.731 320.202 -205.931 -67.1101 PRESSAVG: 47934000 29.5901 -29.8907 -62.3363 -29.8907 -20.3618 10.4148 -62.3363 10.4148 0.323651 GPRESSAVG: 47934000 28.3052 -32.0009 -61.5091 -28.1515 -19.1562 11.7438 -64.2305 10.3367 -1.24558 TIMING: 47934000 CPU: 59157.3, 0.00842851/step Wall: 59157.3, 0.00842851/step, 4.83703 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47934000 1863.4534 10398.5802 6848.4978 81.3341 -67706.2371 -520.4628 0.0000 0.0000 21957.9254 -27076.9091 310.2985 -49034.8344 -26912.6296 310.7042 -2.5807 11.3425 311813.7917 3.1840 2.6345 PRESSURE: 47934500 260.72 205.357 156.846 205.357 -472.403 -216.534 156.846 -216.534 -489.642 GPRESSURE: 47934500 92.4102 92.9479 144.933 150.373 -302.297 -274.512 193.139 -171.73 -449.068 PRESSAVG: 47934500 25.6099 69.3537 9.82662 69.3537 22.4995 10.127 9.82662 10.127 -0.575228 GPRESSAVG: 47934500 26.3571 72.4475 10.5441 65.9949 21.4232 7.40356 11.2759 11.4557 1.39966 TIMING: 47934500 CPU: 59161.5, 0.00841252/step Wall: 59161.5, 0.00841252/step, 4.82668 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47934500 1833.8007 10468.4683 6829.7522 91.2018 -67436.8373 -744.1840 0.0000 0.0000 22149.0701 -26808.7283 312.9997 -48957.7983 -26640.1578 311.7976 -233.7749 -219.6516 311527.8270 15.8447 16.3933 LDB: ============= START OF LOAD BALANCING ============== 59165.4 LDB: ============== END OF LOAD BALANCING =============== 59165.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59165.4 LDB: ============= START OF LOAD BALANCING ============== 59165.8 LDB: Largest compute 952 load 0.043017 is 14.4% of average load 0.298188 LDB: Average compute 0.010212 is 3.4% of average load 0.298188 LDB: TIME 59165.8 LOAD: AVG 0.298188 MAX 0.332372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59165.8 LOAD: AVG 0.298188 MAX 0.332372 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59165.8 LOAD: AVG 0.298188 MAX 0.314035 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59165.8 LDB: =============== DONE WITH MIGRATION ================ 59165.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47935000 -87.3478 393.265 -0.918647 393.265 -48.5913 17.0687 -0.918647 17.0687 668.205 GPRESSURE: 47935000 -137.359 523.664 -160.166 626.515 -79.7441 69.0763 4.94668 84.7262 834.188 PRESSAVG: 47935000 73.8976 46.5952 9.21795 46.5952 -28.675 24.2956 9.21795 24.2956 7.41934 GPRESSAVG: 47935000 76.9264 46.099 8.37315 48.9561 -27.6809 24.8809 7.89473 22.1509 6.12802 TIMING: 47935000 CPU: 59165.7, 0.008511/step Wall: 59165.7, 0.008511/step, 4.882 hours remaining, 3852.328125 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: 47935000 1854.4046 10340.1411 6880.4325 81.7951 -67794.2981 -590.9981 0.0000 0.0000 21928.4313 -27300.0914 309.8817 -49228.5227 -27121.3872 310.9666 177.4221 205.6950 311573.2786 17.5473 18.4578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47935000 WRITING COORDINATES TO DCD FILE AT STEP 47935000 WRITING COORDINATES TO RESTART FILE AT STEP 47935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47935500 -41.8628 -280.507 -100.173 -280.507 87.1982 -50.7233 -100.173 -50.7233 -227.284 GPRESSURE: 47935500 21.1888 -249.237 -169.483 -77.6501 111.815 -31.4462 62.3948 -149.238 -290.006 PRESSAVG: 47935500 31.5713 59.2724 -37.7473 59.2724 -29.2424 46.62 -37.7473 46.62 -18.3045 GPRESSAVG: 47935500 32.5025 58.166 -37.3513 59.5554 -30.9722 45.5641 -38.1866 47.0911 -18.263 TIMING: 47935500 CPU: 59170, 0.00846994/step Wall: 59170, 0.00846994/step, 4.85727 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47935500 1884.0001 10328.3358 6848.4192 71.5481 -67844.4299 -532.2549 0.0000 0.0000 22016.5351 -27227.8466 311.1268 -49244.3816 -27053.2422 309.9893 -60.6496 -52.3342 310136.2179 -5.3252 -5.5775 PRESSURE: 47936000 -351.602 108.743 342.269 108.743 198.294 316.807 342.269 316.807 -836.625 GPRESSURE: 47936000 -133.402 121.083 442.393 173.858 -0.444257 445.225 172.801 158.584 -815.605 PRESSAVG: 47936000 -30.0339 26.7148 23.129 26.7148 53.8458 -9.35295 23.129 -9.35295 -30.5342 GPRESSAVG: 47936000 -29.1275 26.5263 20.7717 27.9012 55.6419 -8.59406 21.7334 -10.602 -31.314 TIMING: 47936000 CPU: 59174.2, 0.00844746/step Wall: 59174.2, 0.00844746/step, 4.84321 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47936000 1847.2416 10395.7336 6858.7836 97.7447 -67752.6821 -579.0376 0.0000 0.0000 21925.5146 -27206.7016 309.8405 -49132.2163 -27035.1264 310.4749 -329.9775 -316.4838 311906.3134 -2.2408 -1.5999 LDB: ============= START OF LOAD BALANCING ============== 59179 LDB: ============== END OF LOAD BALANCING =============== 59179 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59179 LDB: ============= START OF LOAD BALANCING ============== 59179.3 LDB: Largest compute 754 load 0.044636 is 14.9% of average load 0.300348 LDB: Average compute 0.010256 is 3.4% of average load 0.300348 LDB: TIME 59179.3 LOAD: AVG 0.300348 MAX 0.320898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59179.3 LOAD: AVG 0.300348 MAX 0.320898 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59179.3 LOAD: AVG 0.300348 MAX 0.315917 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59179.3 LDB: =============== DONE WITH MIGRATION ================ 59179.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47936500 -121.842 517.343 479.115 517.343 -506.785 475.788 479.115 475.788 -271.253 GPRESSURE: 47936500 -107.518 303.581 404.542 434.741 -337.128 488.148 354.53 332.729 -379.842 PRESSAVG: 47936500 9.49124 -0.745242 -44.1067 -0.745242 40.8279 18.8477 -44.1067 18.8477 3.81675 GPRESSAVG: 47936500 9.49381 0.95742 -43.7643 -1.33446 41.7743 17.0768 -43.0073 18.8383 1.97495 TIMING: 47936500 CPU: 59178.4, 0.00844627/step Wall: 59178.4, 0.00844627/step, 4.84135 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47936500 1887.3599 10473.1538 6854.6499 88.0717 -67604.0755 -791.9503 0.0000 0.0000 21955.6314 -27137.1592 310.2661 -49092.7905 -26965.8089 310.6256 -299.9601 -274.8296 310570.1535 18.0453 17.7477 PRESSURE: 47937000 -228.033 187.706 -119.465 187.706 -393.211 -113.807 -119.465 -113.807 551.073 GPRESSURE: 47937000 -142.558 217.814 -64.1664 26.7283 -435.951 -160.057 -225.055 -232.397 577.981 PRESSAVG: 47937000 28.126 11.5071 42.7138 11.5071 45.422 -16.2415 42.7138 -16.2415 -9.29197 GPRESSAVG: 47937000 27.9737 11.4685 44.5204 10.4162 43.1851 -13.952 40.8997 -17.6932 -6.68433 TIMING: 47937000 CPU: 59182.6, 0.00843523/step Wall: 59182.6, 0.00843523/step, 4.83386 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47937000 1849.4890 10451.3262 6846.8341 76.7773 -67893.9187 -441.3946 0.0000 0.0000 21861.9583 -27248.9283 308.9424 -49110.8866 -27076.5266 311.2512 -23.3902 -0.1762 311332.7898 21.4186 21.4915 PRESSURE: 47937500 55.1346 -152.349 -513.087 -152.349 -157.175 105.096 -513.087 105.096 -371.806 GPRESSURE: 47937500 56.1856 106.993 -589.339 4.91724 -75.512 -21.9014 -402.593 163.638 -350.95 PRESSAVG: 47937500 -24.8793 -22.3657 28.4559 -22.3657 43.7414 -5.24412 28.4559 -5.24412 9.32303 GPRESSAVG: 47937500 -24.4493 -21.1919 30.6664 -21.7073 45.1984 -3.99686 29.6024 -4.46764 7.91305 TIMING: 47937500 CPU: 59186.9, 0.00843132/step Wall: 59186.9, 0.00843132/step, 4.83045 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47937500 1873.2987 10493.6129 6829.3050 81.7851 -67784.4739 -708.6467 0.0000 0.0000 22049.7900 -27165.3290 311.5967 -49215.1190 -26993.0346 310.4797 -157.9489 -123.4256 310857.4690 9.3950 9.5541 LDB: ============= START OF LOAD BALANCING ============== 59192.5 LDB: ============== END OF LOAD BALANCING =============== 59192.5 LDB: =============== DONE WITH MIGRATION ================ 59192.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59192.8 LDB: Largest compute 754 load 0.044384 is 14.8% of average load 0.299347 LDB: Average compute 0.010244 is 3.4% of average load 0.299347 LDB: TIME 59192.8 LOAD: AVG 0.299347 MAX 0.324915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59192.8 LOAD: AVG 0.299347 MAX 0.324915 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59192.8 LOAD: AVG 0.299347 MAX 0.315612 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59192.8 LDB: =============== DONE WITH MIGRATION ================ 59192.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47938000 -679.105 -274.18 225.441 -274.18 -219.839 266.163 225.441 266.163 362.96 GPRESSURE: 47938000 -564.957 -299.694 251.383 -167.311 -182.706 328.055 303.838 357.193 257.151 PRESSAVG: 47938000 41.2117 0.227457 35.7925 0.227457 -21.0971 -8.15872 35.7925 -8.15872 -17.2463 GPRESSAVG: 47938000 42.0731 1.51781 36.2528 0.419806 -22.6105 -9.2021 35.354 -8.3486 -16.1779 TIMING: 47938000 CPU: 59191.1, 0.00850652/step Wall: 59191.1, 0.00850652/step, 4.87235 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47938000 1912.4540 10421.2648 6800.1784 84.8260 -67833.9469 -622.0141 0.0000 0.0000 22070.1273 -27167.1104 311.8841 -49237.2377 -27001.5259 309.9251 -178.6616 -163.5042 310378.2665 0.9561 1.0949 PRESSURE: 47938500 -390.714 -256.853 -137.637 -256.853 -566.194 247.552 -137.637 247.552 -130.001 GPRESSURE: 47938500 -293.776 -326.025 22.5434 -69.9477 -634.099 163.486 -188.337 346.764 -43.6751 PRESSAVG: 47938500 39.3513 -5.28244 39.6969 -5.28244 -15.3196 5.18373 39.6969 5.18373 21.0721 GPRESSAVG: 47938500 39.6208 -3.05655 40.246 -5.25639 -17.1292 5.52294 38.1995 5.2333 21.1756 TIMING: 47938500 CPU: 59195.3, 0.00846495/step Wall: 59195.3, 0.00846495/step, 4.84736 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47938500 1889.3767 10383.0831 6855.7280 83.9972 -67432.8364 -841.5809 0.0000 0.0000 22029.5349 -27032.6974 311.3105 -49062.2323 -26864.6976 310.3722 -362.3030 -323.8503 310945.0443 15.0346 14.5557 PRESSURE: 47939000 55.3157 60.9244 28.0609 60.9244 -451.802 440.399 28.0609 440.399 -1018.81 GPRESSURE: 47939000 -56.5181 -185.748 -3.98468 104.759 -422.288 402.72 -61.4609 268.438 -905.28 PRESSAVG: 47939000 82.242 -64.1077 -14.5723 -64.1077 -45.3689 12.7814 -14.5723 12.7814 -9.10462 GPRESSAVG: 47939000 79.3346 -66.0136 -15.2445 -64.0567 -46.4255 13.1522 -14.5795 14.9613 -8.35423 TIMING: 47939000 CPU: 59199.5, 0.00838127/step Wall: 59199.5, 0.00838127/step, 4.79828 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47939000 1912.7953 10282.2449 6832.9461 94.1573 -67393.5484 -758.9114 0.0000 0.0000 21901.3389 -27128.9772 309.4989 -49030.3161 -26953.0348 311.0074 -471.7669 -461.3618 312555.8310 9.2562 8.1850 PRESSURE: 47939500 -199.394 234.55 504.871 234.55 -716.473 -239.865 504.871 -239.865 -147.927 GPRESSURE: 47939500 -220.983 95.3937 369.927 258.422 -639.536 -177.604 486.467 -33.0379 -148.774 PRESSAVG: 47939500 41.8281 -41.3315 -46.603 -41.3315 -68.126 -49.7639 -46.603 -49.7639 8.46723 GPRESSAVG: 47939500 42.4336 -41.2266 -47.0114 -42.3717 -69.0863 -47.8264 -48.1324 -49.7708 5.87367 TIMING: 47939500 CPU: 59203.7, 0.00839352/step Wall: 59203.7, 0.00839352/step, 4.80413 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47939500 1872.0609 10288.7730 6884.0054 88.0076 -67746.6587 -637.2405 0.0000 0.0000 22037.7171 -27213.3353 311.4261 -49251.0524 -27034.9391 310.2833 -354.5980 -336.4310 311997.2856 -5.9436 -6.9263 LDB: ============= START OF LOAD BALANCING ============== 59206 LDB: ============== END OF LOAD BALANCING =============== 59206 LDB: =============== DONE WITH MIGRATION ================ 59206 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59206.3 LDB: Largest compute 952 load 0.041813 is 14.1% of average load 0.296857 LDB: Average compute 0.010218 is 3.4% of average load 0.296857 LDB: TIME 59206.3 LOAD: AVG 0.296857 MAX 0.324932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59206.3 LOAD: AVG 0.296857 MAX 0.324932 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59206.3 LOAD: AVG 0.296857 MAX 0.312785 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59206.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59206.3 WRITING COORDINATES TO DCD FILE AT STEP 47940000 WRITING COORDINATES TO RESTART FILE AT STEP 47940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47940000 125.974 113.684 -325.481 113.684 -489.01 -18.4663 -325.481 -18.4663 213.268 GPRESSURE: 47940000 -0.00514995 17.7206 -253.219 -31.3886 -391.27 -4.40471 -304.188 -112.097 311.942 PRESSAVG: 47940000 88.6014 -62.3027 90.9329 -62.3027 -40.709 31.597 90.9329 31.597 -7.0113 GPRESSAVG: 47940000 88.5675 -63.3108 90.7225 -62.3326 -42.4105 31.1743 91.8328 31.5951 -6.61137 TIMING: 47940000 CPU: 59208, 0.0084402/step Wall: 59208, 0.0084402/step, 4.82967 hours remaining, 3852.328125 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: 47940000 1854.0116 10387.3789 6881.2716 78.4456 -67775.4508 -656.3966 0.0000 0.0000 21904.1779 -27326.5618 309.5390 -49230.7396 -27152.4202 310.1272 -49.9227 -26.4444 311689.1033 13.6271 13.1819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47940000 PRESSURE: 47940500 125.871 -158.323 -24.8723 -158.323 261.351 226.702 -24.8723 226.702 391.448 GPRESSURE: 47940500 94.4503 -127.808 40.237 -165.491 144.267 167.371 181.989 412.149 557.629 PRESSAVG: 47940500 101.196 -50.4406 -64.6072 -50.4406 -74.3309 13.7197 -64.6072 13.7197 -10.4911 GPRESSAVG: 47940500 99.6335 -50.9714 -63.2778 -52.4659 -74.1586 13.0398 -65.7061 13.4775 -11.3955 TIMING: 47940500 CPU: 59212.2, 0.00840437/step Wall: 59212.2, 0.00840437/step, 4.808 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47940500 1878.7517 10373.7362 6882.0936 80.8738 -68103.9105 -384.0451 0.0000 0.0000 21933.4521 -27339.0481 309.9527 -49272.5003 -27170.3105 309.7321 259.5567 265.4486 310438.1309 5.4582 4.6932 PRESSURE: 47941000 -88.9903 43.0235 -60.2945 43.0235 79.6578 132.534 -60.2945 132.534 338.225 GPRESSURE: 47941000 -24.2235 -128.704 -230.809 -116.481 120.548 -206.036 -80.8593 153.739 255.253 PRESSAVG: 47941000 109.076 -74.6162 -38.2351 -74.6162 -76.1092 -33.2568 -38.2351 -33.2568 -9.72774 GPRESSAVG: 47941000 110.313 -73.5983 -35.8539 -77.0672 -76.7286 -31.8073 -39.3113 -32.2741 -10.548 TIMING: 47941000 CPU: 59216.3, 0.00835892/step Wall: 59216.3, 0.00835892/step, 4.78084 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47941000 1909.2216 10247.1022 6849.2567 86.7761 -68031.9573 -382.5278 0.0000 0.0000 21868.2765 -27453.8520 309.0317 -49322.1285 -27274.1792 309.4410 109.6308 117.1925 311134.2776 7.7463 7.6789 LDB: ============= START OF LOAD BALANCING ============== 59219.4 LDB: ============== END OF LOAD BALANCING =============== 59219.4 LDB: =============== DONE WITH MIGRATION ================ 59219.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59219.7 LDB: Largest compute 952 load 0.041569 is 14.1% of average load 0.295042 LDB: Average compute 0.010174 is 3.4% of average load 0.295042 LDB: TIME 59219.7 LOAD: AVG 0.295042 MAX 0.321088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59219.8 LOAD: AVG 0.295042 MAX 0.321088 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59219.8 LOAD: AVG 0.295042 MAX 0.311126 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59219.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59219.8 PRESSURE: 47941500 -160.147 329.741 -22.734 329.741 -80.0796 -17.7014 -22.734 -17.7014 -478.679 GPRESSURE: 47941500 -138.271 127.005 -9.06306 285.297 29.8065 128.029 256.691 -142.89 -578.898 PRESSAVG: 47941500 8.43512 -15.6507 20.4403 -15.6507 11.2743 -44.9669 20.4403 -44.9669 -1.25391 GPRESSAVG: 47941500 8.09634 -17.5156 18.7649 -16.8461 10.6762 -42.9042 22.0281 -46.8648 -1.20281 TIMING: 47941500 CPU: 59220.5, 0.00840312/step Wall: 59220.5, 0.00840312/step, 4.80495 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47941500 1886.5751 10408.4047 6824.4400 89.4470 -67833.0898 -493.4292 0.0000 0.0000 21948.1989 -27169.4534 310.1611 -49117.6523 -26994.4963 310.3340 -239.6355 -229.1207 312830.2218 6.1518 5.8566 PRESSURE: 47942000 -347.68 -87.519 -213.131 -87.519 -287.732 51.908 -213.131 51.908 312.359 GPRESSURE: 47942000 -293.337 -125.658 79.2496 -0.123559 -291.326 193.461 -345.706 25.9276 254.504 PRESSAVG: 47942000 19.7913 -14.3247 -8.18577 -14.3247 21.1422 -94.4511 -8.18577 -94.4511 -15.4032 GPRESSAVG: 47942000 19.4036 -13.5278 -9.04668 -13.2063 18.9703 -95.3564 -8.32512 -92.0657 -15.5933 TIMING: 47942000 CPU: 59224.7, 0.0083954/step Wall: 59224.7, 0.0083954/step, 4.79937 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47942000 1901.9925 10466.5625 6812.8915 74.2384 -67813.9929 -513.1261 0.0000 0.0000 21876.7513 -27194.6828 309.1514 -49071.4341 -27011.0270 310.6084 -107.6845 -110.0532 311589.9182 8.5101 7.5936 PRESSURE: 47942500 -508.8 8.40738 178.442 8.40738 -41.1084 -285.848 178.442 -285.848 -92.9678 GPRESSURE: 47942500 -341.091 10.4651 134.149 98.8236 -68.039 -188.021 166.053 -353.3 -228.273 PRESSAVG: 47942500 -16.1453 -69.8145 -50.3644 -69.8145 -14.0818 -36.9482 -50.3644 -36.9482 -7.76422 GPRESSAVG: 47942500 -15.3679 -68.9391 -50.8438 -69.0209 -14.9761 -36.1116 -50.1771 -38.2298 -7.01269 TIMING: 47942500 CPU: 59228.9, 0.00837889/step Wall: 59228.9, 0.00837889/step, 4.78877 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47942500 1868.3788 10383.8561 6848.7162 81.8983 -68012.6183 -574.1361 0.0000 0.0000 22093.4157 -27310.4895 312.2132 -49403.9051 -27136.3250 311.1816 -214.2920 -212.4677 311949.5795 -12.6638 -12.4522 LDB: ============= START OF LOAD BALANCING ============== 59232.8 LDB: ============== END OF LOAD BALANCING =============== 59232.8 LDB: =============== DONE WITH MIGRATION ================ 59232.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59233.2 LDB: Largest compute 754 load 0.039814 is 13.4% of average load 0.296556 LDB: Average compute 0.010215 is 3.4% of average load 0.296556 LDB: TIME 59233.2 LOAD: AVG 0.296556 MAX 0.31928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59233.2 LOAD: AVG 0.296556 MAX 0.31928 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59233.2 LOAD: AVG 0.296556 MAX 0.312529 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59233.2 LDB: =============== DONE WITH MIGRATION ================ 59233.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47943000 -414.31 82.8284 -280.964 82.8284 -436.143 -78.9269 -280.964 -78.9269 26.7845 GPRESSURE: 47943000 -507.833 300.446 -281.755 -57.1066 -192.568 -165.693 -244.589 23.1001 -48.3648 PRESSAVG: 47943000 70.0166 -12.8857 17.7121 -12.8857 -55.6975 -43.0898 17.7121 -43.0898 -4.33513 GPRESSAVG: 47943000 68.7687 -14.5547 17.5424 -13.6118 -53.8832 -45.2357 16.3866 -43.4601 -4.79994 TIMING: 47943000 CPU: 59233.1, 0.00842532/step Wall: 59233.1, 0.00842532/step, 4.81414 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47943000 1844.2271 10452.0491 6778.4724 81.7689 -67591.9831 -772.3199 0.0000 0.0000 21794.8572 -27412.9282 307.9941 -49207.7854 -27240.7631 308.6514 -274.5561 -249.5886 311344.7585 3.3280 3.3619 PRESSURE: 47943500 -481.79 198.764 -111.041 198.764 -140.405 -200.768 -111.041 -200.768 -58.1314 GPRESSURE: 47943500 -539.656 206.998 -72.0511 96.9261 -10.1404 -432.81 200.534 -12.5306 -30.8993 PRESSAVG: 47943500 -40.4194 38.4206 -40.4956 38.4206 68.8939 -51.9304 -40.4956 -51.9304 8.52759 GPRESSAVG: 47943500 -41.3759 38.7437 -41.4863 40.4056 67.3732 -51.6904 -41.0764 -51.941 9.10113 TIMING: 47943500 CPU: 59237.3, 0.00836034/step Wall: 59237.3, 0.00836034/step, 4.77584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47943500 1910.4267 10379.3039 6833.3613 88.4845 -67768.2719 -787.8263 0.0000 0.0000 21879.8419 -27464.6798 309.1951 -49344.5217 -27297.2367 309.4154 -226.7752 -193.5653 309877.1332 12.3340 11.6995 PRESSURE: 47944000 264.351 -103.511 109.507 -103.511 559.626 23.9418 109.507 23.9418 -126.652 GPRESSURE: 47944000 286.47 150.611 41.7195 27.8713 502.94 -56.7628 -17.0846 155.444 -60.8544 PRESSAVG: 47944000 -45.3761 22.3915 -64.1404 22.3915 67.7589 10.6952 -64.1404 10.6952 23.3331 GPRESSAVG: 47944000 -44.8491 24.6746 -64.7251 20.9384 66.7709 11.2525 -65.8796 8.1699 22.6369 TIMING: 47944000 CPU: 59241.5, 0.00836313/step Wall: 59241.5, 0.00836313/step, 4.77628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47944000 1836.7836 10346.2280 6831.2957 90.7145 -67788.0472 -630.1120 0.0000 0.0000 21982.8036 -27330.3338 310.6501 -49313.1375 -27158.2892 309.5209 232.4416 242.8516 310046.9364 15.2386 14.8529 LDB: ============= START OF LOAD BALANCING ============== 59246.2 LDB: ============== END OF LOAD BALANCING =============== 59246.2 LDB: =============== DONE WITH MIGRATION ================ 59246.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59246.6 LDB: Largest compute 754 load 0.041503 is 14.0% of average load 0.295704 LDB: Average compute 0.010185 is 3.4% of average load 0.295704 LDB: TIME 59246.6 LOAD: AVG 0.295704 MAX 0.320013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59246.6 LOAD: AVG 0.295704 MAX 0.320013 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59246.6 LOAD: AVG 0.295704 MAX 0.311768 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59246.6 LDB: =============== DONE WITH MIGRATION ================ 59246.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47944500 225.238 308.5 452.59 308.5 144.827 130.036 452.59 130.036 178.785 GPRESSURE: 47944500 132.084 315.167 367.943 433.992 232.721 218.161 154.679 -6.57087 236.125 PRESSAVG: 47944500 30.0051 -15.1745 2.72194 -15.1745 -49.1877 11.0019 2.72194 11.0019 17.7738 GPRESSAVG: 47944500 29.7836 -16.1014 3.08854 -13.9566 -49.8291 12.0271 2.92015 14.2532 17.9894 TIMING: 47944500 CPU: 59245.7, 0.00839008/step Wall: 59245.7, 0.00839008/step, 4.7905 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47944500 1830.0491 10454.3521 6756.6137 94.0244 -67768.4725 -529.1608 0.0000 0.0000 22048.7379 -27113.8560 311.5818 -49162.5939 -26937.7507 309.7614 182.9498 200.3101 311237.6933 -0.4696 -0.6854 WRITING COORDINATES TO DCD FILE AT STEP 47945000 WRITING COORDINATES TO RESTART FILE AT STEP 47945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47945000 -110.887 99.941 361.364 99.941 391.279 -234.601 361.364 -234.601 96.2613 GPRESSURE: 47945000 -44.9921 -70.6203 117.133 100.696 342.876 -272.58 131.064 2.52387 103.467 PRESSAVG: 47945000 -14.8869 0.0791256 -41.2624 0.0791256 -7.08263 -41.1176 -41.2624 -41.1176 -18.4856 GPRESSAVG: 47945000 -14.7583 0.927055 -42.0538 0.891746 -6.43782 -40.6013 -42.9372 -41.146 -19.9584 TIMING: 47945000 CPU: 59249.9, 0.00839713/step Wall: 59249.9, 0.00839713/step, 4.79336 hours remaining, 3852.328125 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: 47945000 1816.2313 10355.5761 6809.7552 91.8748 -67640.0504 -650.1354 0.0000 0.0000 21981.6551 -27235.0933 310.6339 -49216.7484 -27068.7343 310.4913 125.5509 133.7836 311536.6349 -13.4850 -13.7182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47945000 PRESSURE: 47945500 -263.8 80.4658 -96.2504 80.4658 107.421 174.473 -96.2504 174.473 -837.187 GPRESSURE: 47945500 -325.235 127.661 -27.7911 108.858 88.415 74.7984 -235.148 150.451 -784.255 PRESSAVG: 47945500 74.7035 -1.44329 13.1774 -1.44329 -32.9715 -33.9274 13.1774 -33.9274 44.1775 GPRESSAVG: 47945500 75.3679 -2.16881 10.975 0.591436 -32.9744 -35.2573 17.7394 -34.56 43.6363 TIMING: 47945500 CPU: 59254.1, 0.00834974/step Wall: 59254.1, 0.00834974/step, 4.76515 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47945500 1928.4813 10436.5130 6902.4371 82.1887 -67442.6612 -916.6265 0.0000 0.0000 21951.6563 -27058.0112 310.2099 -49009.6675 -26889.5188 311.2005 -331.1885 -340.3583 313035.3318 28.6365 28.6766 LDB: ============= START OF LOAD BALANCING ============== 59259.6 LDB: ============== END OF LOAD BALANCING =============== 59259.6 LDB: =============== DONE WITH MIGRATION ================ 59259.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59260 LDB: Largest compute 754 load 0.038842 is 13.1% of average load 0.296990 LDB: Average compute 0.010233 is 3.4% of average load 0.296990 LDB: TIME 59260 LOAD: AVG 0.29699 MAX 0.324718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59260 LOAD: AVG 0.29699 MAX 0.324718 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59260 LOAD: AVG 0.29699 MAX 0.313197 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59260 LDB: =============== DONE WITH MIGRATION ================ 59260 Info: useSync: 1 useProxySync: 0 PRESSURE: 47946000 187.606 295.131 447.972 295.131 731.77 -160.9 447.972 -160.9 276.302 GPRESSURE: 47946000 303.275 189.298 466.46 265.303 685.505 -222.839 277.078 -183.899 300.083 PRESSAVG: 47946000 -61.786 36.8948 45.8509 36.8948 33.5286 -31.5406 45.8509 -31.5406 -29.9144 GPRESSAVG: 47946000 -61.638 36.101 47.1508 35.2604 33.0246 -32.3793 46.3083 -29.2223 -30.518 TIMING: 47946000 CPU: 59258.3, 0.00839821/step Wall: 59258.3, 0.00839821/step, 4.79164 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47946000 1875.0489 10451.6512 6861.6353 91.7538 -68011.7120 -676.7064 0.0000 0.0000 21939.4627 -27468.8664 310.0376 -49408.3292 -27300.2482 309.3481 398.5596 429.6212 309129.9799 -19.3906 -19.7105 PRESSURE: 47946500 -103.784 -481.983 321.833 -481.983 -137.976 -75.8804 321.833 -75.8804 146.363 GPRESSURE: 47946500 -62.2272 -359.044 304.742 -650.566 -117.826 -53.1414 141.011 -44.3499 160.289 PRESSAVG: 47946500 13.9455 17.4882 42.505 17.4882 -31.6238 -5.04931 42.505 -5.04931 10.0126 GPRESSAVG: 47946500 14.8261 17.0602 42.043 17.8555 -31.5712 -3.85591 41.7698 -5.93612 11.0299 TIMING: 47946500 CPU: 59262.5, 0.00838051/step Wall: 59262.5, 0.00838051/step, 4.78038 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47946500 1853.3476 10385.0030 6818.7888 80.1803 -67555.0155 -609.8348 0.0000 0.0000 21841.3921 -27186.1383 308.6517 -49027.5304 -27016.8868 309.7113 -31.7992 -6.5881 312406.6416 -2.5552 -1.9051 PRESSURE: 47947000 492.339 -176.125 136.371 -176.125 807.451 228.667 136.371 228.667 148.39 GPRESSURE: 47947000 650.237 30.3324 35.1652 -55.7372 755.367 285.33 110.952 186.609 23.3464 PRESSAVG: 47947000 -14.9002 -25.7118 21.3878 -25.7118 35.0197 43.0843 21.3878 43.0843 23.2779 GPRESSAVG: 47947000 -15.484 -25.2902 21.7769 -26.7187 35.4873 44.1362 19.7896 39.7937 24.1645 TIMING: 47947000 CPU: 59266.6, 0.0083186/step Wall: 59266.6, 0.0083186/step, 4.74391 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47947000 1806.8117 10251.2787 6805.7033 71.2265 -67946.9884 -436.4527 0.0000 0.0000 22031.2183 -27417.2027 311.3343 -49448.4210 -27247.6377 309.4106 482.7266 476.3169 310363.2685 14.4658 14.7226 PRESSURE: 47947500 -334.703 -198.181 152.677 -198.181 -83.4597 -302.048 152.677 -302.048 -418.527 GPRESSURE: 47947500 -300.617 -159.068 244.492 -189.721 -198.038 -133.065 111.251 -451.778 -306.323 PRESSAVG: 47947500 39.5492 36.6883 29.2017 36.6883 4.8308 -32.1896 29.2017 -32.1896 -0.485728 GPRESSAVG: 47947500 37.761 37.1617 27.2858 38.4457 4.53514 -31.3335 31.6076 -30.4721 -1.08134 TIMING: 47947500 CPU: 59270.8, 0.00834742/step Wall: 59270.8, 0.00834742/step, 4.75919 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47947500 1898.2931 10522.5149 6803.4878 75.4698 -67933.0384 -427.3201 0.0000 0.0000 21858.7929 -27201.8000 308.8976 -49060.5929 -27039.7378 310.0498 -278.8967 -268.3259 312106.6129 14.6314 13.7383 LDB: ============= START OF LOAD BALANCING ============== 59273 LDB: ============== END OF LOAD BALANCING =============== 59273 LDB: =============== DONE WITH MIGRATION ================ 59273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59273.4 LDB: Largest compute 754 load 0.041579 is 14.0% of average load 0.296172 LDB: Average compute 0.010204 is 3.4% of average load 0.296172 LDB: TIME 59273.4 LOAD: AVG 0.296172 MAX 0.319683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59273.4 LOAD: AVG 0.296172 MAX 0.319683 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59273.4 LOAD: AVG 0.296172 MAX 0.311696 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59273.4 LDB: =============== DONE WITH MIGRATION ================ 59273.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47948000 -27.6953 -151.329 143.842 -151.329 -330.424 -208.053 143.842 -208.053 -337.852 GPRESSURE: 47948000 21.7975 -77.5576 -63.4275 0.62596 -288.709 -246.034 1.45901 -77.6146 -344.561 PRESSAVG: 47948000 23.5357 -37.6339 -31.4653 -37.6339 -52.8559 5.27477 -31.4653 5.27477 9.87278 GPRESSAVG: 47948000 23.2862 -38.3899 -30.8512 -38.2742 -50.4006 6.56817 -30.1363 5.31356 10.4723 TIMING: 47948000 CPU: 59275, 0.00839941/step Wall: 59275, 0.00839941/step, 4.78766 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47948000 1897.5405 10434.9712 6834.6058 93.9945 -67653.8458 -656.9741 0.0000 0.0000 21827.2568 -27222.4511 308.4520 -49049.7079 -27046.2999 310.5632 -231.9905 -203.8242 310800.7246 -6.4825 -5.5474 PRESSURE: 47948500 -236.551 -14.8522 314.173 -14.8522 -281.718 12.6075 314.173 12.6075 -786.197 GPRESSURE: 47948500 -82.8772 -107.534 355.083 62.8963 -330.208 -87.4251 144.931 92.9773 -731.026 PRESSAVG: 47948500 8.32304 -5.7061 23.8064 -5.7061 -21.972 10.3413 23.8064 10.3413 13.9692 GPRESSAVG: 47948500 7.80259 -6.47348 24.7761 -3.66059 -21.1022 10.5651 22.7504 9.34244 15.5497 TIMING: 47948500 CPU: 59279.2, 0.00834053/step Wall: 59279.2, 0.00834053/step, 4.75294 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47948500 1902.3445 10230.8704 6800.4162 89.6614 -67771.6004 -623.9634 0.0000 0.0000 21953.5373 -27418.7340 310.2365 -49372.2713 -27241.8107 310.9041 -434.8222 -381.3703 312079.3695 0.1068 0.7500 PRESSURE: 47949000 882.43 219.986 -249.188 219.986 -324.701 -334.009 -249.188 -334.009 556.643 GPRESSURE: 47949000 749.739 312.677 88.506 203.025 -215.965 -297.534 -265.572 -51.5318 586.608 PRESSAVG: 47949000 27.152 -15.3798 57.224 -15.3798 0.218678 -4.99978 57.224 -4.99978 23.8932 GPRESSAVG: 47949000 28.3813 -15.7124 55.872 -15.9826 0.152695 -4.48428 55.9163 -6.00304 22.4311 TIMING: 47949000 CPU: 59283.3, 0.00835716/step Wall: 59283.3, 0.00835716/step, 4.76126 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47949000 1856.5442 10392.5588 6825.9266 84.4813 -67468.9762 -696.9334 0.0000 0.0000 21987.7501 -27018.6486 310.7200 -49006.3987 -26844.6775 310.2375 371.4572 373.4608 311316.7320 17.0879 16.9883 LDB: ============= START OF LOAD BALANCING ============== 59286.4 LDB: ============== END OF LOAD BALANCING =============== 59286.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59286.4 LDB: ============= START OF LOAD BALANCING ============== 59286.8 LDB: Largest compute 952 load 0.042706 is 14.4% of average load 0.296403 LDB: Average compute 0.010233 is 3.5% of average load 0.296403 LDB: TIME 59286.8 LOAD: AVG 0.296403 MAX 0.325217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59286.8 LOAD: AVG 0.296403 MAX 0.325217 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59286.8 LOAD: AVG 0.296403 MAX 0.312381 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59286.8 LDB: =============== DONE WITH MIGRATION ================ 59286.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47949500 -115.695 194.019 270.506 194.019 347.789 -145.951 270.506 -145.951 259.895 GPRESSURE: 47949500 -115.864 188.684 608.83 75.2471 188.492 -326.529 324.696 -123.734 510.252 PRESSAVG: 47949500 -3.23075 -59.3217 -110.895 -59.3217 -10.7067 -65.0739 -110.895 -65.0739 8.10759 GPRESSAVG: 47949500 -2.95696 -59.0348 -109.991 -60.1469 -11.614 -66.4256 -108.994 -64.1537 6.98658 TIMING: 47949500 CPU: 59287.5, 0.00839344/step Wall: 59287.5, 0.00839344/step, 4.78076 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47949500 1847.1113 10355.3488 6743.0738 98.5267 -67788.3192 -409.9169 0.0000 0.0000 21852.9540 -27301.2214 308.8151 -49154.1754 -27121.3851 310.3974 163.9965 194.2933 311897.1640 -1.9433 -2.5281 WRITING COORDINATES TO DCD FILE AT STEP 47950000 WRITING COORDINATES TO RESTART FILE AT STEP 47950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47950000 -181.09 -192.194 -207.536 -192.194 -18.5053 -132.317 -207.536 -132.317 -269.581 GPRESSURE: 47950000 -101.915 -116.761 -310.889 -166.633 21.0232 -273.912 -225.645 -179.993 -347.286 PRESSAVG: 47950000 -5.11296 10.6803 -34.0718 10.6803 82.434 -12.9232 -34.0718 -12.9232 10.6671 GPRESSAVG: 47950000 -7.46577 9.39922 -35.1504 9.66308 80.1749 -9.35891 -33.5793 -14.3637 9.90653 TIMING: 47950000 CPU: 59291.7, 0.00841817/step Wall: 59291.7, 0.00841817/step, 4.79368 hours remaining, 3852.328125 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: 47950000 1897.3470 10288.4415 6765.8587 81.5163 -67708.0495 -552.3564 0.0000 0.0000 21912.8037 -27314.4388 309.6609 -49227.2425 -27154.4451 310.4627 -156.3920 -142.7260 311255.6311 29.3294 27.5386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47950000 PRESSURE: 47950500 -94.2282 -139.819 -82.8885 -139.819 -635.828 78.7224 -82.8885 78.7224 16.051 GPRESSURE: 47950500 -146.574 -12.0986 -235.64 -152.403 -643.352 153.946 27.8045 123.032 77.2413 PRESSAVG: 47950500 -61.631 10.9005 -12.1828 10.9005 80.8134 -18.4601 -12.1828 -18.4601 -4.77035 GPRESSAVG: 47950500 -61.4593 11.9924 -12.6841 8.6201 80.3508 -17.4688 -12.6788 -20.5424 -5.0492 TIMING: 47950500 CPU: 59296, 0.00843796/step Wall: 59296, 0.00843796/step, 4.80378 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47950500 1838.7389 10313.1608 6857.4067 76.5882 -67797.6955 -575.0832 0.0000 0.0000 22081.3820 -27205.5021 312.0432 -49286.8841 -27036.2476 309.7927 -238.0016 -237.5616 312150.1104 4.8040 4.6141 LDB: ============= START OF LOAD BALANCING ============== 59299.9 LDB: ============== END OF LOAD BALANCING =============== 59299.9 LDB: =============== DONE WITH MIGRATION ================ 59299.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59300.2 LDB: Largest compute 952 load 0.041152 is 13.9% of average load 0.295503 LDB: Average compute 0.010160 is 3.4% of average load 0.295503 LDB: TIME 59300.2 LOAD: AVG 0.295503 MAX 0.323824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59300.2 LOAD: AVG 0.295503 MAX 0.323824 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59300.2 LOAD: AVG 0.295503 MAX 0.311466 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59300.2 LDB: =============== DONE WITH MIGRATION ================ 59300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47951000 385.67 -300.693 234.783 -300.693 683.647 170.091 234.783 170.091 510.011 GPRESSURE: 47951000 480.021 -461.926 49.6668 -253.913 695.24 117.637 159.154 -40.009 410.002 PRESSAVG: 47951000 -34.1066 -41.5438 -55.8616 -41.5438 0.361776 6.58754 -55.8616 6.58754 -13.9852 GPRESSAVG: 47951000 -32.5528 -43.1629 -55.8311 -39.0382 -1.06773 7.20494 -55.4501 6.76935 -14.8393 TIMING: 47951000 CPU: 59300.2, 0.00837645/step Wall: 59300.2, 0.00837645/step, 4.76759 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47951000 1919.7252 10309.1299 6864.9536 75.6004 -67915.4343 -440.0350 0.0000 0.0000 21898.4676 -27287.5926 309.4583 -49186.0602 -27110.5680 310.6597 526.4427 528.4211 311771.9916 -15.9100 -16.1533 PRESSURE: 47951500 434.124 -212.562 -330.243 -212.562 176.999 144.459 -330.243 144.459 211.674 GPRESSURE: 47951500 377.333 -150.707 -282.681 -155.384 337.306 265.134 -429.408 9.11841 196.465 PRESSAVG: 47951500 -12.3616 -37.5584 -6.85472 -37.5584 -14.5583 32.758 -6.85472 32.758 -6.14266 GPRESSAVG: 47951500 -11.1319 -37.3228 -7.50991 -37.5873 -13.9147 30.4183 -6.94593 34.0673 -7.16125 TIMING: 47951500 CPU: 59304.3, 0.00835306/step Wall: 59304.3, 0.00835306/step, 4.75312 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47951500 1916.7724 10394.7845 6854.6403 77.3932 -68100.0354 -292.5079 0.0000 0.0000 21716.7231 -27432.2299 306.8900 -49148.9530 -27265.3457 309.7638 274.2658 303.7014 311205.9810 -11.0209 -10.7359 PRESSURE: 47952000 -397.065 -109.159 122.952 -109.159 -46.2554 100.226 122.952 100.226 301.746 GPRESSURE: 47952000 -221.716 220.655 51.2623 -95.9936 -28.7314 49.3139 -27.8697 79.6245 212.889 PRESSAVG: 47952000 -4.38606 -9.63565 14.3871 -9.63565 29.4351 4.0669 14.3871 4.0669 31.8328 GPRESSAVG: 47952000 -4.09785 -8.88109 15.2927 -9.5337 29.7136 2.81705 14.3642 5.11692 32.3569 TIMING: 47952000 CPU: 59308.5, 0.00832205/step Wall: 59308.5, 0.00832205/step, 4.73432 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47952000 1889.7955 10431.7908 6848.7061 82.7854 -67588.5258 -744.9465 0.0000 0.0000 21708.4288 -27371.9657 306.7728 -49080.3944 -27202.6603 309.6665 -47.1913 -12.5195 311629.4632 18.9606 19.3242 LDB: ============= START OF LOAD BALANCING ============== 59313.2 LDB: ============== END OF LOAD BALANCING =============== 59313.2 LDB: =============== DONE WITH MIGRATION ================ 59313.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59313.6 LDB: Largest compute 952 load 0.042592 is 14.4% of average load 0.295833 LDB: Average compute 0.010189 is 3.4% of average load 0.295833 LDB: TIME 59313.6 LOAD: AVG 0.295833 MAX 0.319817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59313.6 LOAD: AVG 0.295833 MAX 0.319817 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59313.6 LOAD: AVG 0.295833 MAX 0.311581 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59313.6 LDB: =============== DONE WITH MIGRATION ================ 59313.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47952500 75.0746 -29.2733 155.79 -29.2733 70.74 41.6539 155.79 41.6539 -422.081 GPRESSURE: 47952500 197.342 69.488 394.103 -250.584 -13.4897 -51.3345 45.4942 35.6872 -371.402 PRESSAVG: 47952500 39.0551 -9.759 -42.3476 -9.759 33.9419 86.3805 -42.3476 86.3805 -18.1775 GPRESSAVG: 47952500 38.8602 -9.31203 -42.1664 -11.3412 34.4195 88.1044 -43.1263 83.6184 -18.4238 TIMING: 47952500 CPU: 59312.7, 0.00838924/step Wall: 59312.7, 0.00838924/step, 4.77138 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47952500 1880.1241 10465.4570 6907.2624 73.1089 -67406.5417 -663.9048 0.0000 0.0000 21963.1190 -26781.3751 310.3719 -48744.4941 -26612.7976 311.2984 -92.0888 -62.5165 310996.2622 18.2732 18.2853 PRESSURE: 47953000 -120.702 -182.718 107.388 -182.718 -80.2307 357.619 107.388 357.619 -196.081 GPRESSURE: 47953000 -129.582 -63.7672 108.597 -130.395 -47.8627 324.099 -92.6596 297.006 -78.9992 PRESSAVG: 47953000 38.7427 -35.1122 -45.6319 -35.1122 -35.1432 108.939 -45.6319 108.939 0.495488 GPRESSAVG: 47953000 38.3587 -37.0186 -44.5078 -36.4079 -34.2015 108.282 -46.9391 110.908 0.611479 TIMING: 47953000 CPU: 59316.8, 0.00832118/step Wall: 59316.8, 0.00832118/step, 4.73152 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47953000 1896.8151 10252.6529 6849.7162 93.7205 -67596.5818 -565.1787 0.0000 0.0000 21980.9419 -27087.9139 310.6238 -49068.8558 -26912.6606 311.9485 -132.3377 -85.4813 312884.2669 1.3650 1.5896 PRESSURE: 47953500 -82.868 -199.374 -202.547 -199.374 412.999 -93.6864 -202.547 -93.6864 467.236 GPRESSURE: 47953500 8.35664 -74.2502 -177.56 -342.152 332.199 21.2448 -266.692 -63.7188 447.21 PRESSAVG: 47953500 -56.8226 -20.3295 -46.0209 -20.3295 -18.7069 -53.6096 -46.0209 -53.6096 -3.58075 GPRESSAVG: 47953500 -56.0984 -20.6559 -46.6446 -20.1446 -16.4486 -52.4924 -42.7029 -54.0571 -3.98776 TIMING: 47953500 CPU: 59321, 0.00832456/step Wall: 59321, 0.00832456/step, 4.73228 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47953500 1885.7254 10475.8111 6811.9029 83.0239 -67693.8607 -604.5753 0.0000 0.0000 22140.3722 -26901.6005 312.8768 -49041.9727 -26724.6570 311.8795 265.7891 262.5887 311878.3026 -26.3701 -25.5116 LDB: ============= START OF LOAD BALANCING ============== 59326.6 LDB: ============== END OF LOAD BALANCING =============== 59326.6 LDB: =============== DONE WITH MIGRATION ================ 59326.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59326.9 LDB: Largest compute 952 load 0.043433 is 14.7% of average load 0.296278 LDB: Average compute 0.010208 is 3.4% of average load 0.296278 LDB: TIME 59326.9 LOAD: AVG 0.296278 MAX 0.321525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59326.9 LOAD: AVG 0.296278 MAX 0.321525 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59326.9 LOAD: AVG 0.296278 MAX 0.312361 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59326.9 LDB: =============== DONE WITH MIGRATION ================ 59326.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47954000 152.665 28.7825 -283.944 28.7825 -37.0362 334.084 -283.944 334.084 -78.9816 GPRESSURE: 47954000 220.166 -18.3489 -334.252 121.903 -72.1382 317.19 118.008 331.072 -46.4418 PRESSAVG: 47954000 -9.86692 -52.6936 -49.9063 -52.6936 10.0864 -30.8736 -49.9063 -30.8736 -15.613 GPRESSAVG: 47954000 -9.59162 -54.1739 -50.9746 -49.9316 12.0893 -30.2469 -49.0589 -30.3718 -18.0713 TIMING: 47954000 CPU: 59325.2, 0.00833478/step Wall: 59325.2, 0.00833478/step, 4.73693 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47954000 1896.3713 10460.9893 6764.1088 80.5609 -67642.1059 -562.8045 0.0000 0.0000 21997.4842 -27005.3960 310.8576 -49002.8802 -26838.3538 311.4618 12.2157 33.8620 311103.2314 -5.1312 -5.1912 PRESSURE: 47954500 739.979 163.748 -71.2703 163.748 -98.8627 -394.967 -71.2703 -394.967 77.4998 GPRESSURE: 47954500 679.729 94.3607 99.717 94.5501 25.7573 -365.71 -62.3456 -442.821 -15.517 PRESSAVG: 47954500 22.2703 -15.6097 -1.13607 -15.6097 -78.1004 12.7874 -1.13607 12.7874 4.40497 GPRESSAVG: 47954500 22.6821 -15.3477 -0.833941 -16.8248 -79.175 11.5031 -1.07253 13.2099 4.93234 TIMING: 47954500 CPU: 59329.3, 0.00834244/step Wall: 59329.3, 0.00834244/step, 4.74013 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47954500 1902.6964 10314.4106 6747.8887 86.1129 -67693.4550 -677.9854 0.0000 0.0000 22092.1748 -27228.1569 312.1957 -49320.3317 -27053.2826 311.1576 239.5386 229.9897 310155.1927 -17.1417 -17.1868 WRITING COORDINATES TO DCD FILE AT STEP 47955000 WRITING COORDINATES TO RESTART FILE AT STEP 47955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47955000 -499.346 -194.82 -340.57 -194.82 101.35 91.1735 -340.57 91.1735 477.237 GPRESSURE: 47955000 -419.455 -128.693 -457.99 -155.878 57.2623 -18.2541 -183.999 -12.4314 462.82 PRESSAVG: 47955000 -39.1237 -59.3376 83.5475 -59.3376 32.0975 10.5875 83.5475 10.5875 -12.7215 GPRESSAVG: 47955000 -37.5742 -59.7821 81.9727 -59.0864 32.3385 11.0541 82.6728 10.4649 -14.4274 TIMING: 47955000 CPU: 59333.5, 0.00837572/step Wall: 59333.5, 0.00837572/step, 4.75788 hours remaining, 3852.328125 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: 47955000 1893.0042 10278.1316 6796.3272 74.0291 -67643.3307 -563.5592 0.0000 0.0000 21835.7101 -27329.6878 308.5714 -49165.3979 -27157.2969 310.6568 26.4135 33.5425 312616.1194 -6.5826 -6.5544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47955000 PRESSURE: 47955500 -60.22 170.071 238.456 170.071 148.574 246.397 238.456 246.397 368.064 GPRESSURE: 47955500 -16.2623 38.7173 263.034 3.97626 281.26 235.813 438.789 328.037 246.163 PRESSAVG: 47955500 -47.0797 -11.2645 -49.014 -11.2645 5.64479 11.4699 -49.014 11.4699 20.9538 GPRESSAVG: 47955500 -47.8213 -12.1592 -50.7569 -8.79018 5.79138 12.977 -48.5014 10.4024 19.9138 TIMING: 47955500 CPU: 59337.7, 0.00831039/step Wall: 59337.7, 0.00831039/step, 4.71961 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47955500 1839.8235 10463.3717 6870.3218 73.1670 -67591.0606 -717.3312 0.0000 0.0000 21903.1082 -27158.5997 309.5239 -49061.7079 -26989.8944 310.1044 152.1391 170.3869 310952.4538 -6.8270 -7.3720 LDB: ============= START OF LOAD BALANCING ============== 59339.9 LDB: ============== END OF LOAD BALANCING =============== 59339.9 LDB: =============== DONE WITH MIGRATION ================ 59339.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59340.3 LDB: Largest compute 952 load 0.040944 is 13.8% of average load 0.296558 LDB: Average compute 0.010214 is 3.4% of average load 0.296558 LDB: TIME 59340.3 LOAD: AVG 0.296558 MAX 0.319152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59340.3 LOAD: AVG 0.296558 MAX 0.319152 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59340.3 LOAD: AVG 0.296558 MAX 0.312701 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59340.3 LDB: =============== DONE WITH MIGRATION ================ 59340.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47956000 -550.033 403.282 55.8771 403.282 -45.585 -121.268 55.8771 -121.268 550.031 GPRESSURE: 47956000 -544.536 193.889 125.804 383.228 -5.28974 -155.313 40.6187 -53.7876 505.593 PRESSAVG: 47956000 -38.1495 -41.1959 25.6659 -41.1959 15.8989 23.304 25.6659 23.304 36.4003 GPRESSAVG: 47956000 -37.4866 -42.2608 28.6995 -40.3113 17.4156 22.9617 23.6429 19.443 35.6302 TIMING: 47956000 CPU: 59341.9, 0.00833072/step Wall: 59341.9, 0.00833072/step, 4.73 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47956000 1887.1752 10330.3541 6824.1936 77.4341 -67590.2041 -637.5475 0.0000 0.0000 21955.1111 -27153.4835 310.2588 -49108.5946 -26989.0129 310.4780 -15.1954 -14.7440 311272.7850 4.7166 5.1864 PRESSURE: 47956500 -218.706 -346.589 -24.0985 -346.589 99.825 -133.581 -24.0985 -133.581 413.607 GPRESSURE: 47956500 -310.995 -469.565 -256.733 -196.794 151.69 -79.9737 221.738 -23.9494 435.807 PRESSAVG: 47956500 -78.2149 -76.48 47.1318 -76.48 84.2569 -89.4219 47.1318 -89.4219 -11.444 GPRESSAVG: 47956500 -78.8188 -77.5955 45.4059 -76.9269 84.0345 -88.9927 46.2683 -89.046 -9.62268 TIMING: 47956500 CPU: 59346, 0.00832798/step Wall: 59346, 0.00832798/step, 4.72729 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47956500 1904.0051 10362.1451 6823.7497 82.5315 -67576.8154 -653.1396 0.0000 0.0000 21863.7217 -27193.8017 308.9673 -49057.5234 -27017.2906 310.7051 98.2421 92.1673 311670.3817 -1.8007 -1.4690 PRESSURE: 47957000 714.441 275.637 44.8885 275.637 -140.474 85.3586 44.8885 85.3586 -54.0558 GPRESSURE: 47957000 711.518 240.97 73.8742 250.906 -68.7913 -54.5887 133.394 5.68673 -140.11 PRESSAVG: 47957000 -56.8257 -25.0445 9.8736 -25.0445 11.1479 -21.8634 9.8736 -21.8634 14.7297 GPRESSAVG: 47957000 -57.732 -23.208 11.8421 -25.4665 11.4093 -21.9874 10.0297 -20.1315 15.2657 TIMING: 47957000 CPU: 59350.2, 0.00834059/step Wall: 59350.2, 0.0083406/step, 4.73329 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47957000 1824.2260 10480.8901 6821.2730 71.1350 -67578.3229 -725.6863 0.0000 0.0000 22003.3884 -27103.0967 310.9410 -49106.4851 -26919.5380 310.0997 173.3039 167.5389 310652.3852 -10.3160 -10.3523 LDB: ============= START OF LOAD BALANCING ============== 59353.3 LDB: ============== END OF LOAD BALANCING =============== 59353.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59353.3 LDB: ============= START OF LOAD BALANCING ============== 59353.6 LDB: Largest compute 754 load 0.040190 is 13.5% of average load 0.297484 LDB: Average compute 0.010225 is 3.4% of average load 0.297484 LDB: TIME 59353.6 LOAD: AVG 0.297484 MAX 0.312193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59353.6 LOAD: AVG 0.297484 MAX 0.312193 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59353.6 LOAD: AVG 0.297484 MAX 0.312193 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59353.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59353.6 PRESSURE: 47957500 620.189 21.9908 40.1679 21.9908 -105.072 -247.153 40.1679 -247.153 575.499 GPRESSURE: 47957500 773.442 104.635 33.2944 -39.9452 -26.4817 -375.619 -114.208 -297.114 389.874 PRESSAVG: 47957500 9.4431 -15.4851 -28.6902 -15.4851 -32.1029 22.1904 -28.6902 22.1904 -13.2538 GPRESSAVG: 47957500 9.11642 -13.8286 -28.7382 -14.8746 -31.8619 24.4576 -28.5571 23.4823 -11.7751 TIMING: 47957500 CPU: 59354.4, 0.00838702/step Wall: 59354.4, 0.00838702/step, 4.75847 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47957500 1882.0283 10275.7444 6771.3536 91.7810 -67668.1521 -560.6548 0.0000 0.0000 21970.0239 -27237.8756 310.4695 -49207.8994 -27055.7393 309.7336 363.5388 378.9449 311167.8083 -11.9712 -11.5068 PRESSURE: 47958000 249.93 -20.2599 357.647 -20.2599 367.61 293.172 357.647 293.172 -56.7378 GPRESSURE: 47958000 212.423 90.7086 214.694 -91.0759 369.178 300.653 428.271 276.298 57.4088 PRESSAVG: 47958000 87.1137 -22.5316 -12.6173 -22.5316 -54.5713 -35.7525 -12.6173 -35.7525 -16.6537 GPRESSAVG: 47958000 85.9333 -25.159 -12.4797 -22.0204 -54.1438 -35.4437 -12.6883 -35.98 -17.0127 TIMING: 47958000 CPU: 59358.6, 0.00842751/step Wall: 59358.6, 0.00842751/step, 4.78027 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47958000 1830.0895 10270.7041 6775.2197 67.8084 -68037.7973 -438.0655 0.0000 0.0000 22084.9478 -27447.0933 312.0935 -49532.0411 -27270.4536 309.7077 186.9340 213.0033 310075.6954 5.2962 4.9256 PRESSURE: 47958500 -203.686 -159.938 363.258 -159.938 466.929 338.756 363.258 338.756 -195.51 GPRESSURE: 47958500 -56.7329 -351.762 312.567 -109.595 323.418 274.02 155.184 457.086 -211.441 PRESSAVG: 47958500 -9.68396 -33.1472 13.615 -33.1472 -13.8225 -10.4584 13.615 -10.4584 -18.193 GPRESSAVG: 47958500 -11.9164 -33.2649 16.7555 -33.4549 -14.4937 -11.8801 14.676 -11.0481 -20.369 TIMING: 47958500 CPU: 59362.8, 0.00838649/step Wall: 59362.8, 0.00838649/step, 4.75584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47958500 1883.9144 10294.6315 6813.9393 83.7172 -68006.9180 -590.7526 0.0000 0.0000 21914.4395 -27607.0287 309.6840 -49521.4682 -27442.3310 309.8379 22.5776 18.4147 309986.7210 -13.8998 -15.5930 LDB: ============= START OF LOAD BALANCING ============== 59366.7 LDB: ============== END OF LOAD BALANCING =============== 59366.7 LDB: =============== DONE WITH MIGRATION ================ 59366.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59367 LDB: Largest compute 952 load 0.043763 is 14.8% of average load 0.296474 LDB: Average compute 0.010219 is 3.4% of average load 0.296474 LDB: TIME 59367 LOAD: AVG 0.296474 MAX 0.316996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59367 LOAD: AVG 0.296474 MAX 0.316996 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59367 LOAD: AVG 0.296474 MAX 0.312396 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59367 LDB: =============== DONE WITH MIGRATION ================ 59367 Info: useSync: 1 useProxySync: 0 PRESSURE: 47959000 440.995 -120.629 -17.5632 -120.629 226.039 -111.213 -17.5632 -111.213 15.412 GPRESSURE: 47959000 397.73 3.67034 -100.573 114.803 303.041 -82.4397 -131.866 -51.9239 67.1702 PRESSAVG: 47959000 -17.0904 -57.4384 46.6241 -57.4384 20.2487 28.3307 46.6241 28.3307 17.7928 GPRESSAVG: 47959000 -16.7501 -57.1863 44.9459 -54.7158 20.1694 30.8514 47.8468 27.1294 17.0489 TIMING: 47959000 CPU: 59367, 0.00840917/step Wall: 59367, 0.00840917/step, 4.76753 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47959000 1829.0586 10459.2771 6812.4331 79.8502 -67605.8195 -829.1901 0.0000 0.0000 21847.7470 -27406.6438 308.7415 -49254.3908 -27235.1823 308.4783 227.4819 255.9802 310166.0480 6.9837 6.8227 PRESSURE: 47959500 -499.711 -175.586 -209.479 -175.586 307.054 124.433 -209.479 124.433 -468.631 GPRESSURE: 47959500 -401.342 -142.978 -102.028 -250.469 157.367 199.39 -138.392 154.909 -270.849 PRESSAVG: 47959500 -62.0222 -101.653 70.2527 -101.653 69.6703 -21.002 70.2527 -21.002 7.01038 GPRESSAVG: 47959500 -63.0898 -98.6032 71.2812 -103.088 68.771 -21.3693 69.9275 -20.9047 5.43941 TIMING: 47959500 CPU: 59371.2, 0.0084422/step Wall: 59371.2, 0.0084422/step, 4.78508 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47959500 1891.5721 10338.4415 6801.9859 98.9776 -67710.1318 -760.1119 0.0000 0.0000 21888.8451 -27450.4215 309.3223 -49339.2666 -27275.3391 309.6530 -220.4296 -171.6079 311346.0046 4.8862 3.7069 WRITING COORDINATES TO DCD FILE AT STEP 47960000 WRITING COORDINATES TO RESTART FILE AT STEP 47960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47960000 -70.8303 -218.006 410.528 -218.006 -56.2929 26.4416 410.528 26.4416 -305.3 GPRESSURE: 47960000 -159.47 -85.6865 358.89 -169.787 -23.6067 67.6637 288.824 -111.434 -169.942 PRESSAVG: 47960000 -92.6004 -67.0857 -26.6218 -67.0857 31.6432 -78.8345 -26.6218 -78.8345 -1.64807 GPRESSAVG: 47960000 -92.8034 -66.4422 -27.0888 -65.7866 32.2224 -79.9183 -27.8941 -79.7555 -0.931791 TIMING: 47960000 CPU: 59375.4, 0.00844584/step Wall: 59375.4, 0.00844584/step, 4.78598 hours remaining, 3852.328125 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: 47960000 1916.5496 10425.3708 6811.2948 90.7415 -67857.9965 -561.2387 0.0000 0.0000 21887.5069 -27287.7716 309.3034 -49175.2784 -27114.0590 311.1804 -144.1412 -117.6729 311189.9510 -20.8684 -20.5043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47960000 LDB: ============= START OF LOAD BALANCING ============== 59380.2 LDB: ============== END OF LOAD BALANCING =============== 59380.2 LDB: =============== DONE WITH MIGRATION ================ 59380.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59380.5 LDB: Largest compute 952 load 0.043916 is 14.8% of average load 0.296024 LDB: Average compute 0.010223 is 3.5% of average load 0.296024 LDB: TIME 59380.5 LOAD: AVG 0.296024 MAX 0.328339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59380.5 LOAD: AVG 0.296024 MAX 0.328339 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59380.5 LOAD: AVG 0.296024 MAX 0.312211 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59380.5 LDB: =============== DONE WITH MIGRATION ================ 59380.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47960500 315.072 -162.437 -71.4685 -162.437 -120.881 -143.587 -71.4685 -143.587 -124.732 GPRESSURE: 47960500 385.778 -16.3757 -129.409 -211.988 -212.477 -280.414 -132.591 42.9626 -47.7402 PRESSAVG: 47960500 -57.9533 -51.9916 -8.39079 -51.9916 25.6968 7.89623 -8.39079 7.89623 -4.49387 GPRESSAVG: 47960500 -58.0578 -54.884 -8.8927 -49.7003 28.2525 8.00238 -6.41792 7.80256 -5.20896 TIMING: 47960500 CPU: 59379.7, 0.00842965/step Wall: 59379.7, 0.00842965/step, 4.77563 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47960500 1888.5985 10354.1880 6794.6698 75.8350 -67668.6629 -643.9582 0.0000 0.0000 21906.0929 -27293.2369 309.5661 -49199.3298 -27121.7621 309.8510 23.1531 41.8538 311036.7881 -12.2501 -11.6714 PRESSURE: 47961000 26.7504 20.9046 -24.5521 20.9046 -82.1164 -191.839 -24.5521 -191.839 442.622 GPRESSURE: 47961000 -69.0608 -105.447 -145.259 28.5469 64.6425 -364.563 1.92417 -324.125 432.554 PRESSAVG: 47961000 -75.6188 -44.679 -76.6192 -44.679 49.2524 42.3824 -76.6192 42.3824 -7.36805 GPRESSAVG: 47961000 -75.2717 -43.1933 -77.3293 -44.1311 48.7543 42.0343 -75.7243 41.1727 -7.92295 TIMING: 47961000 CPU: 59383.8, 0.00836587/step Wall: 59383.8, 0.00836587/step, 4.73834 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47961000 1841.6593 10270.3143 6826.4459 85.3169 -67636.4153 -690.9034 0.0000 0.0000 22001.9249 -27301.6575 310.9203 -49303.5824 -27137.1356 309.5043 129.0853 142.7120 311702.1618 -11.2448 -11.4801 PRESSURE: 47961500 -483.514 -167.572 -130.189 -167.572 -344.32 -255.019 -130.189 -255.019 428.957 GPRESSURE: 47961500 -400.584 -206.452 -317.061 -131.606 -276.792 -401.322 -256.535 -218.393 325.442 PRESSAVG: 47961500 -52.5737 -61.6877 -55.9358 -61.6877 10.6518 18.8183 -55.9358 18.8183 -17.5362 GPRESSAVG: 47961500 -52.2839 -63.5871 -56.0954 -62.2986 11.8865 19.5116 -57.2091 20.6174 -16.7845 TIMING: 47961500 CPU: 59388, 0.00835559/step Wall: 59388, 0.00835559/step, 4.73135 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47961500 1890.6662 10347.4697 6753.9996 70.7120 -67920.7140 -601.5514 0.0000 0.0000 21869.1474 -27590.2705 309.0440 -49459.4179 -27410.7318 310.1734 -132.9594 -117.3114 309494.6533 -19.8194 -19.0606 LDB: ============= START OF LOAD BALANCING ============== 59393.6 LDB: ============== END OF LOAD BALANCING =============== 59393.6 LDB: =============== DONE WITH MIGRATION ================ 59393.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59393.9 LDB: Largest compute 952 load 0.043362 is 14.6% of average load 0.297981 LDB: Average compute 0.010274 is 3.4% of average load 0.297981 LDB: TIME 59393.9 LOAD: AVG 0.297981 MAX 0.326767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59393.9 LOAD: AVG 0.297981 MAX 0.326767 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59393.9 LOAD: AVG 0.297981 MAX 0.314234 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59393.9 LDB: =============== DONE WITH MIGRATION ================ 59393.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47962000 628.388 21.0839 311.831 21.0839 216.356 -96.3497 311.831 -96.3497 -87.9652 GPRESSURE: 47962000 356.268 57.0208 226.139 52.1317 432.007 -153.638 204.597 -139.575 73.7704 PRESSAVG: 47962000 -57.9489 6.63828 -14.918 6.63828 76.3121 41.0302 -14.918 41.0302 -1.66415 GPRESSAVG: 47962000 -57.7194 8.57139 -14.416 6.27793 79.6452 42.073 -14.896 41.3165 -3.1981 TIMING: 47962000 CPU: 59392.2, 0.00836913/step Wall: 59392.2, 0.00836913/step, 4.73786 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47962000 1906.3587 10420.1614 6732.4283 90.7382 -67861.2745 -609.1855 0.0000 0.0000 21976.9192 -27343.8543 310.5669 -49320.7735 -27165.1935 309.5831 252.2595 287.3486 309606.4276 5.5663 6.2426 PRESSURE: 47962500 78.5893 212.55 279.135 212.55 619.604 157.21 279.135 157.21 43.0027 GPRESSURE: 47962500 279.063 150.406 228.902 351.583 363.631 138.795 260.547 10.908 123.776 PRESSAVG: 47962500 -92.1776 -7.2247 -21.6927 -7.2247 72.8574 54.9593 -21.6927 54.9593 -2.88273 GPRESSAVG: 47962500 -91.6827 -6.83704 -24.5251 -9.14437 71.8438 53.5485 -23.0842 56.0317 -3.90523 TIMING: 47962500 CPU: 59396.4, 0.00836469/step Wall: 59396.4, 0.00836469/step, 4.73418 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47962500 1878.7156 10485.1256 6778.0228 83.3003 -67995.9614 -549.2012 0.0000 0.0000 21968.3445 -27351.6537 310.4458 -49319.9983 -27182.4407 311.6912 247.0652 255.4902 309749.2177 -7.4010 -7.9147 PRESSURE: 47963000 -184.732 168.405 -281.048 168.405 -156.401 -177.095 -281.048 -177.095 -280.395 GPRESSURE: 47963000 -104.628 181.843 -136.753 6.4209 -251.476 -235.063 -104.841 -209.069 -234.837 PRESSAVG: 47963000 9.59123 22.8924 35.7638 22.8924 48.2797 -1.01752 35.7638 -1.01752 30.5814 GPRESSAVG: 47963000 8.89854 22.3701 36.2979 23.332 49.7932 -1.30336 35.8443 -1.27174 30.264 TIMING: 47963000 CPU: 59400.6, 0.0083749/step Wall: 59400.6, 0.0083749/step, 4.7388 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47963000 1865.9791 10377.8090 6805.5469 87.5183 -67983.8035 -563.7539 0.0000 0.0000 21987.8868 -27422.8174 310.7219 -49410.7042 -27238.6820 310.7933 -207.1762 -196.9804 309964.6216 29.4841 29.6519 PRESSURE: 47963500 -66.9967 -2.17607 76.8691 -2.17607 935.269 459.728 76.8691 459.728 230.566 GPRESSURE: 47963500 58.0993 -217.315 62.9433 41.2177 801.438 313.595 -39.9263 409.247 246.01 PRESSAVG: 47963500 -69.7095 -19.4537 -8.14992 -19.4537 86.9204 -20.2384 -8.14992 -20.2384 41.2735 GPRESSAVG: 47963500 -69.8525 -19.8687 -11.8072 -20.4579 84.9428 -19.1831 -7.43548 -21.8321 41.6474 TIMING: 47963500 CPU: 59404.8, 0.00837723/step Wall: 59404.8, 0.00837723/step, 4.73895 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47963500 1879.8530 10389.2866 6811.9527 86.1252 -67693.1901 -658.4338 0.0000 0.0000 21943.2524 -27241.1539 310.0912 -49184.4064 -27068.9773 310.0524 366.2795 368.5158 310643.8884 19.4948 18.9126 LDB: ============= START OF LOAD BALANCING ============== 59407 LDB: ============== END OF LOAD BALANCING =============== 59407 LDB: =============== DONE WITH MIGRATION ================ 59407 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59407.3 LDB: Largest compute 754 load 0.039690 is 13.3% of average load 0.297345 LDB: Average compute 0.010272 is 3.5% of average load 0.297345 LDB: TIME 59407.3 LOAD: AVG 0.297345 MAX 0.327479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59407.3 LOAD: AVG 0.297345 MAX 0.327479 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59407.3 LOAD: AVG 0.297345 MAX 0.313541 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59407.3 LDB: =============== DONE WITH MIGRATION ================ 59407.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47964000 -563.981 -71.3334 238.444 -71.3334 -702.027 245.889 238.444 245.889 385.81 GPRESSURE: 47964000 -718.643 -103.187 265.927 20.5753 -523.916 244.182 307.97 355.731 477.065 PRESSAVG: 47964000 -95.442 -59.5658 -30.4528 -59.5658 53.3156 25.9701 -30.4528 25.9701 7.94673 GPRESSAVG: 47964000 -94.0884 -57.2844 -28.1997 -61.5665 53.4025 26.5386 -29.0389 26.0285 9.05926 TIMING: 47964000 CPU: 59409, 0.00841259/step Wall: 59409, 0.0084126/step, 4.75779 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47964000 1905.8719 10344.6013 6786.5887 81.5466 -67691.0463 -571.1098 0.0000 0.0000 22162.4065 -26981.1411 313.1882 -49143.5476 -26807.3378 311.7523 -293.3993 -255.1647 311120.1329 -11.3932 -10.5422 PRESSURE: 47964500 -346.651 11.5598 96.6791 11.5598 420.563 -25.5145 96.6791 -25.5145 155.651 GPRESSURE: 47964500 -310.323 62.5096 243.487 149.651 272.555 -89.4518 -208.337 172.633 371.463 PRESSAVG: 47964500 -98.8079 -43.7114 -39.9347 -43.7114 115.752 17.8484 -39.9347 17.8484 -0.0746387 GPRESSAVG: 47964500 -100.353 -44.5956 -40.9063 -42.3066 114.3 16.5047 -39.7313 18.8023 0.532437 TIMING: 47964500 CPU: 59413.2, 0.00838478/step Wall: 59413.2, 0.00838478/step, 4.74089 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47964500 1903.6548 10357.6559 6751.9650 82.2289 -67555.7638 -657.6032 0.0000 0.0000 21937.7118 -27180.1506 310.0129 -49117.8624 -27013.7328 311.0925 76.5209 111.2317 310574.4712 5.6232 4.8265 WRITING COORDINATES TO DCD FILE AT STEP 47965000 WRITING COORDINATES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47965000 539.334 166.926 219.493 166.926 462.723 -128.571 219.493 -128.571 66.8999 GPRESSURE: 47965000 327.101 131.826 249.194 77.8964 573.451 -17.1125 247.763 -48.0506 135.738 PRESSAVG: 47965000 -46.315 -38.5029 -38.0502 -38.5029 88.6292 -29.5478 -38.0502 -29.5478 -0.0462579 GPRESSAVG: 47965000 -47.9174 -39.3996 -36.2266 -39.4549 88.7731 -29.1285 -38.6426 -26.9793 1.95297 TIMING: 47965000 CPU: 59417.4, 0.00842367/step Wall: 59417.4, 0.00842367/step, 4.76171 hours remaining, 3852.328125 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: 47965000 1885.7371 10375.8175 6865.5940 84.3063 -68010.2000 -485.5525 0.0000 0.0000 22056.8644 -27227.4332 311.6967 -49284.2976 -27048.4098 310.8461 356.3190 345.4297 308968.5431 14.0893 14.2695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47965000 LDB: ============= START OF LOAD BALANCING ============== 59420.4 LDB: ============== END OF LOAD BALANCING =============== 59420.4 LDB: =============== DONE WITH MIGRATION ================ 59420.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59420.8 LDB: Largest compute 952 load 0.045005 is 15.2% of average load 0.296467 LDB: Average compute 0.010242 is 3.5% of average load 0.296467 LDB: TIME 59420.8 LOAD: AVG 0.296467 MAX 0.324604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59420.8 LOAD: AVG 0.296467 MAX 0.324604 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59420.8 LOAD: AVG 0.296467 MAX 0.312403 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59420.8 LDB: =============== DONE WITH MIGRATION ================ 59420.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47965500 560.372 -281.469 -259.682 -281.469 548.934 -301.34 -259.682 -301.34 394.477 GPRESSURE: 47965500 444.753 -215.863 -90.7301 -239.879 566.056 -155.726 -207.828 -346.325 466.478 PRESSAVG: 47965500 -22.8131 -72.0933 -51.7329 -72.0933 19.2945 12.6402 -51.7329 12.6402 13.3791 GPRESSAVG: 47965500 -20.9298 -73.344 -51.3758 -70.375 17.5245 11.7249 -49.7935 11.0513 12.7484 TIMING: 47965500 CPU: 59421.6, 0.00839535/step Wall: 59421.6, 0.00839535/step, 4.74454 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47965500 1837.5355 10232.0012 6850.8856 84.9109 -67831.9178 -491.9722 0.0000 0.0000 21854.6518 -27463.9050 308.8391 -49318.5568 -27278.1697 309.9108 501.2609 492.4292 309599.1410 3.2868 3.1144 PRESSURE: 47966000 89.3689 368.39 -35.1972 368.39 479.642 -186.078 -35.1972 -186.078 273.391 GPRESSURE: 47966000 158.299 369.71 -105.794 324.353 467.502 -200.804 -73.2716 -264.899 216.978 PRESSAVG: 47966000 -7.54099 18.2403 -63.939 18.2403 -7.37923 -17.4087 -63.939 -17.4087 -21.0757 GPRESSAVG: 47966000 -7.20596 18.2463 -64.0654 21.6818 -8.07887 -16.2096 -61.1835 -19.0956 -19.9306 TIMING: 47966000 CPU: 59425.7, 0.00833005/step Wall: 59425.7, 0.00833005/step, 4.70648 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47966000 1837.5600 10397.8825 6803.1123 85.6531 -67791.9718 -612.8864 0.0000 0.0000 22070.0069 -27210.6435 311.8824 -49280.6504 -27030.8776 309.3038 280.8007 280.9261 309605.2465 -11.9987 -11.7385 PRESSURE: 47966500 -810.926 257.125 -94.1482 257.125 -87.4328 402.35 -94.1482 402.35 -865.463 GPRESSURE: 47966500 -767.97 165.53 -92.3964 392.273 -142.493 278.519 -273.378 405.451 -892.683 PRESSAVG: 47966500 25.9543 -10.7115 -68.513 -10.7115 -36.5052 -4.20804 -68.513 -4.20804 29.2719 GPRESSAVG: 47966500 25.4972 -10.6126 -68.5237 -13.1574 -37.4956 -4.83197 -70.5925 -3.4519 28.8741 TIMING: 47966500 CPU: 59429.9, 0.00837345/step Wall: 59429.9, 0.00837345/step, 4.72984 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47966500 1932.1913 10347.4438 6851.6670 77.4327 -67806.3445 -804.8602 0.0000 0.0000 21871.1402 -27531.3298 309.0721 -49402.4700 -27350.7800 309.8273 -587.9405 -601.0487 310748.3248 6.2404 5.6252 LDB: ============= START OF LOAD BALANCING ============== 59433.8 LDB: ============== END OF LOAD BALANCING =============== 59433.8 LDB: =============== DONE WITH MIGRATION ================ 59433.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59434.2 LDB: Largest compute 952 load 0.041496 is 14.0% of average load 0.297083 LDB: Average compute 0.010246 is 3.4% of average load 0.297083 LDB: TIME 59434.2 LOAD: AVG 0.297083 MAX 0.326123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59434.2 LOAD: AVG 0.297083 MAX 0.326123 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59434.2 LOAD: AVG 0.297083 MAX 0.313308 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59434.2 LDB: =============== DONE WITH MIGRATION ================ 59434.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47967000 -653.227 91.0046 46.3045 91.0046 99.623 -17.2076 46.3045 -17.2076 -645.949 GPRESSURE: 47967000 -464.589 -3.76088 115.312 125.938 -6.20712 -52.1672 -48.168 -56.7058 -753.529 PRESSAVG: 47967000 -33.3642 -19.8645 43.1005 -19.8645 -16.2892 -22.013 43.1005 -22.013 42.5554 GPRESSAVG: 47967000 -34.1315 -21.4086 41.0231 -18.6489 -15.4454 -20.0383 43.6065 -22.4874 41.0973 TIMING: 47967000 CPU: 59434.1, 0.00836162/step Wall: 59434.1, 0.00836162/step, 4.72199 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47967000 1914.7560 10312.7389 6871.7721 77.8555 -67786.3432 -708.6213 0.0000 0.0000 21811.6687 -27506.1733 308.2317 -49317.8420 -27322.8493 309.8833 -399.8512 -408.1082 309965.9329 -2.3660 -2.8266 PRESSURE: 47967500 739.917 96.7459 -42.5128 96.7459 465.894 283.367 -42.5128 283.367 143.743 GPRESSURE: 47967500 838.904 -164.371 91.9916 135.475 431.654 201.512 -54.4347 226.612 139.176 PRESSAVG: 47967500 -19.1823 -33.0776 14.0045 -33.0776 -9.87938 -32.1806 14.0045 -32.1806 -38.9389 GPRESSAVG: 47967500 -19.9963 -33.4995 14.9925 -31.1165 -8.88097 -32.4602 12.3524 -29.5144 -38.9989 TIMING: 47967500 CPU: 59438.3, 0.00832534/step Wall: 59438.3, 0.00832534/step, 4.70035 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47967500 1866.1556 10385.6393 6769.8800 86.9672 -67830.9600 -553.0597 0.0000 0.0000 21946.0075 -27329.3702 310.1301 -49275.3776 -27164.1958 309.6527 449.8514 469.9115 309390.6884 -22.6669 -22.6254 PRESSURE: 47968000 -29.6513 176.742 -88.338 176.742 90.3096 -337.67 -88.338 -337.67 -436.415 GPRESSURE: 47968000 -150.158 183.627 101.596 373.152 32.8696 -201.159 -86.9498 -86.1207 -250.84 PRESSAVG: 47968000 -28.0043 -5.69124 19.6503 -5.69124 -13.3361 13.7246 19.6503 13.7246 25.8842 GPRESSAVG: 47968000 -30.5519 -4.32784 19.8987 -7.79579 -12.7753 13.8592 21.4274 15.6611 26.7485 TIMING: 47968000 CPU: 59442.4, 0.00830906/step Wall: 59442.4, 0.00830906/step, 4.69 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47968000 1893.4806 10345.4185 6832.2547 72.7553 -67901.4014 -493.0993 0.0000 0.0000 21865.3695 -27385.2221 308.9906 -49250.5916 -27219.5158 309.5169 -125.2523 -122.7097 310479.9167 -5.1521 -5.5262 LDB: ============= START OF LOAD BALANCING ============== 59447.1 LDB: ============== END OF LOAD BALANCING =============== 59447.1 LDB: =============== DONE WITH MIGRATION ================ 59447.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59447.5 LDB: Largest compute 952 load 0.044822 is 15.1% of average load 0.296571 LDB: Average compute 0.010220 is 3.4% of average load 0.296571 LDB: TIME 59447.5 LOAD: AVG 0.296571 MAX 0.31247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59447.5 LOAD: AVG 0.296571 MAX 0.31247 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59447.5 LOAD: AVG 0.296571 MAX 0.31247 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59447.5 LDB: =============== DONE WITH MIGRATION ================ 59447.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47968500 429.922 155.91 42.9917 155.91 120.869 67.2846 42.9917 67.2846 104.184 GPRESSURE: 47968500 304.3 220.397 150.415 204.244 286.576 106.71 222.498 94.3676 74.6158 PRESSAVG: 47968500 12.4095 23.7424 20.2877 23.7424 12.647 1.41936 20.2877 1.41936 -27.4509 GPRESSAVG: 47968500 9.17508 22.5872 18.157 25.0867 14.9195 1.12372 20.9516 1.69305 -27.577 TIMING: 47968500 CPU: 59446.6, 0.00830792/step Wall: 59446.6, 0.00830792/step, 4.68821 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47968500 1906.8352 10398.1974 6750.5860 85.8301 -67828.8248 -562.6873 0.0000 0.0000 21707.2629 -27542.8006 306.7563 -49250.0635 -27375.0143 309.2966 218.3249 221.8305 311012.1113 -0.7981 -1.1608 PRESSURE: 47969000 498.809 -29.6765 14.8225 -29.6765 633.78 -281.552 14.8225 -281.552 -263.141 GPRESSURE: 47969000 647.306 -2.09556 295.847 103.856 444.717 -285.505 -194.16 -334.475 -163.468 PRESSAVG: 47969000 -48.2457 25.7005 -59.6102 25.7005 -10.4777 -7.7263 -59.6102 -7.7263 -17.9683 GPRESSAVG: 47969000 -49.793 23.9804 -58.624 24.6137 -10.7533 -5.42786 -58.8369 -6.16104 -16.4268 TIMING: 47969000 CPU: 59450.7, 0.00828804/step Wall: 59450.7, 0.00828804/step, 4.67583 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47969000 1823.5083 10325.3605 6799.4183 86.2340 -67610.7407 -615.9445 0.0000 0.0000 21974.7064 -27217.4577 310.5357 -49192.1641 -27036.6912 309.3007 289.8159 309.5182 310814.6634 -25.5639 -25.6577 PRESSURE: 47969500 275.532 354.217 -165.696 354.217 -109.223 -23.7206 -165.696 -23.7206 756.673 GPRESSURE: 47969500 406.181 156.21 -175.982 458.472 -114.024 -67.9294 -58.3822 66.7242 713.768 PRESSAVG: 47969500 20.1798 39.6717 -41.5828 39.6717 -40.3012 -7.7709 -41.5828 -7.7709 -1.5823 GPRESSAVG: 47969500 20.3266 42.5012 -42.8732 39.4377 -41.2604 -10.2572 -38.9126 -7.37768 -0.00993303 TIMING: 47969500 CPU: 59454.9, 0.00830373/step Wall: 59454.9, 0.00830373/step, 4.68354 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47969500 1785.4728 10412.7205 6857.1412 76.8437 -67626.8958 -653.8167 0.0000 0.0000 21893.4981 -27255.0363 309.3881 -49148.5344 -27082.2703 310.7186 307.6603 335.3083 311267.7386 -7.2345 -6.9812 LDB: ============= START OF LOAD BALANCING ============== 59460.4 LDB: ============== END OF LOAD BALANCING =============== 59460.4 LDB: =============== DONE WITH MIGRATION ================ 59460.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59460.8 LDB: Largest compute 952 load 0.044474 is 15.0% of average load 0.296886 LDB: Average compute 0.010220 is 3.4% of average load 0.296886 LDB: TIME 59460.8 LOAD: AVG 0.296886 MAX 0.325232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59460.8 LOAD: AVG 0.296886 MAX 0.325232 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59460.8 LOAD: AVG 0.296886 MAX 0.313021 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59460.8 LDB: =============== DONE WITH MIGRATION ================ 59460.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47970000 586.748 254.033 -265.082 254.033 -141.626 -339.636 -265.082 -339.636 494.637 GPRESSURE: 47970000 433.009 103.775 -391.373 278.657 -0.38233 -251.115 -317.525 -363.747 503.736 PRESSAVG: 47970000 58.7345 -39.8909 -67.8315 -39.8909 -39.5015 -31.2474 -67.8315 -31.2474 -4.57591 GPRESSAVG: 47970000 57.6694 -39.0267 -68.1581 -39.3073 -37.7196 -29.0253 -68.0803 -32.4807 -4.51582 TIMING: 47970000 CPU: 59459, 0.00834333/step Wall: 59459, 0.00834333/step, 4.70471 hours remaining, 3852.328125 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: 47970000 1898.6966 10376.5007 6923.8600 90.8653 -67818.2958 -590.6059 0.0000 0.0000 22043.7962 -27075.1828 311.5120 -49118.9790 -26906.3612 311.6403 313.2532 312.1207 310732.0269 4.8857 5.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47970000 WRITING COORDINATES TO DCD FILE AT STEP 47970000 WRITING COORDINATES TO RESTART FILE AT STEP 47970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47970500 131.93 395.329 -122.366 395.329 -347.437 22.6533 -122.366 22.6533 -295.067 GPRESSURE: 47970500 -14.0024 468.346 -73.7868 217.049 -240.865 -23.9727 -10.217 -107.567 -177.941 PRESSAVG: 47970500 45.2711 -33.1579 -16.0234 -33.1579 -19.459 -13.4862 -16.0234 -13.4862 12.3219 GPRESSAVG: 47970500 47.5496 -33.0616 -14.9239 -33.4539 -18.6905 -14.7033 -17.8837 -13.2872 12.6639 TIMING: 47970500 CPU: 59463.2, 0.00829001/step Wall: 59463.2, 0.00829001/step, 4.67349 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47970500 1879.5634 10466.9961 6844.4831 85.1729 -67612.4386 -739.3944 0.0000 0.0000 22124.0713 -26951.5462 312.6464 -49075.6175 -26780.5420 311.0585 -170.1912 -144.2695 310364.0291 12.7113 13.8410 PRESSURE: 47971000 101.009 37.4855 29.5975 37.4855 -76.5606 -115.323 29.5975 -115.323 311.975 GPRESSURE: 47971000 45.5226 -76.0846 65.7177 171.411 102.729 53.9871 -195.515 -76.44 283.243 PRESSAVG: 47971000 -13.1726 -8.8778 -7.49222 -8.8778 11.3491 1.58125 -7.49222 1.58125 16.9831 GPRESSAVG: 47971000 -12.5277 -8.96319 -6.376 -10.0867 12.246 3.75356 -8.88258 1.79959 17.3084 TIMING: 47971000 CPU: 59467.3, 0.00828635/step Wall: 59467.3, 0.00828635/step, 4.67028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47971000 1878.6946 10341.1960 6841.6534 78.4649 -67606.4943 -594.3603 0.0000 0.0000 21934.9254 -27125.9203 309.9735 -49060.8456 -26959.8140 310.4837 112.1410 143.8317 311633.9276 5.0532 5.6756 PRESSURE: 47971500 -373.711 529.423 40.9025 529.423 89.2031 -277.547 40.9025 -277.547 327.872 GPRESSURE: 47971500 -365.195 273.974 -91.1101 428.571 234.222 -238.842 -37.4322 -350.664 177.676 PRESSAVG: 47971500 23.925 13.017 -22.4729 13.017 -60.5057 43.3885 -22.4729 43.3885 -17.1668 GPRESSAVG: 47971500 24.9127 11.8903 -21.8385 12.574 -60.9788 44.0626 -23.3706 45.8633 -15.7366 TIMING: 47971500 CPU: 59471.5, 0.00831711/step Wall: 59471.5, 0.00831711/step, 4.68646 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47971500 1889.1961 10416.9810 6875.9640 82.8508 -68061.9469 -520.6135 0.0000 0.0000 22186.8182 -27130.7501 313.5331 -49317.5684 -26949.3944 310.9713 14.4545 15.5675 309945.6592 -17.9158 -17.2676 LDB: ============= START OF LOAD BALANCING ============== 59473.7 LDB: ============== END OF LOAD BALANCING =============== 59473.7 LDB: =============== DONE WITH MIGRATION ================ 59473.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59474 LDB: Largest compute 952 load 0.046313 is 15.6% of average load 0.297811 LDB: Average compute 0.010266 is 3.4% of average load 0.297811 LDB: TIME 59474.1 LOAD: AVG 0.297811 MAX 0.322214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59474.1 LOAD: AVG 0.297811 MAX 0.322214 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59474.1 LOAD: AVG 0.297811 MAX 0.313758 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59474.1 LDB: =============== DONE WITH MIGRATION ================ 59474.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47972000 -546.546 -189.082 49.8619 -189.082 -566.748 305.747 49.8619 305.747 175.413 GPRESSURE: 47972000 -396.214 -124.32 -116.083 -217.592 -577.865 328.235 100.555 359.675 82.3433 PRESSAVG: 47972000 53.4362 2.51186 -19.0933 2.51186 -22.4839 62.7599 -19.0933 62.7599 11.8102 GPRESSAVG: 47972000 52.7234 4.21934 -18.9961 -0.409864 -23.0725 62.836 -19.0119 62.4918 11.4457 TIMING: 47972000 CPU: 59475.7, 0.00833832/step Wall: 59475.7, 0.00833832/step, 4.69725 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47972000 1890.7733 10450.5574 6879.4973 87.3316 -67700.7322 -787.8278 0.0000 0.0000 22071.7218 -27108.6786 311.9066 -49180.4004 -26936.2732 312.4682 -312.6268 -297.2451 310460.3411 14.2541 13.6989 PRESSURE: 47972500 -140.335 -302.46 161.984 -302.46 -150.345 114.814 161.984 114.814 -691.217 GPRESSURE: 47972500 -253.231 -376.42 93.7299 -223.503 -197.818 214.479 204.744 281.596 -461.456 PRESSAVG: 47972500 42.3381 14.7594 -49.4875 14.7594 -54.2438 95.8134 -49.4875 95.8134 -2.83851 GPRESSAVG: 47972500 42.9421 12.5894 -49.8368 16.152 -53.675 98.4203 -48.8545 94.7848 -1.84968 TIMING: 47972500 CPU: 59479.8, 0.00832575/step Wall: 59479.8, 0.00832575/step, 4.68902 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47972500 1883.0118 10422.7366 6878.4494 83.6444 -67921.7180 -510.8328 0.0000 0.0000 21893.0873 -27271.6213 309.3823 -49164.7086 -27088.9535 311.2195 -327.2993 -304.1686 310350.4796 -4.9147 -4.1942 PRESSURE: 47973000 170.103 -61.1377 337.882 -61.1377 -310.65 374.689 337.882 374.689 -482.875 GPRESSURE: 47973000 177.054 55.5924 371.145 -28.3791 -270.203 531.41 331.233 437.834 -459.178 PRESSAVG: 47973000 20.6376 48.014 -55.9849 48.014 -42.964 10.6255 -55.9849 10.6255 8.31427 GPRESSAVG: 47973000 18.5794 49.6196 -55.0582 48.8881 -43.2646 9.32346 -53.8269 10.4525 7.71528 TIMING: 47973000 CPU: 59484, 0.00834357/step Wall: 59484, 0.00834357/step, 4.69789 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47973000 1888.0645 10476.3613 6782.7721 77.0322 -67870.5429 -546.2106 0.0000 0.0000 21985.4032 -27207.1202 310.6868 -49192.5234 -27036.8435 310.5049 -207.8074 -184.1092 311927.3304 -4.6707 -5.6567 LDB: ============= START OF LOAD BALANCING ============== 59487 LDB: ============== END OF LOAD BALANCING =============== 59487 LDB: =============== DONE WITH MIGRATION ================ 59487 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59487.4 LDB: Largest compute 754 load 0.046694 is 15.8% of average load 0.295844 LDB: Average compute 0.010195 is 3.4% of average load 0.295844 LDB: TIME 59487.4 LOAD: AVG 0.295844 MAX 0.318138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59487.4 LOAD: AVG 0.295844 MAX 0.318138 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59487.4 LOAD: AVG 0.295844 MAX 0.311779 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59487.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59487.4 PRESSURE: 47973500 -696.111 -297.295 395.267 -297.295 -362.747 9.2177 395.267 9.2177 -124.765 GPRESSURE: 47973500 -601.562 -111.279 322.675 -141.868 -366.649 -158.531 360.752 116.965 -176.656 PRESSAVG: 47973500 -36.3008 53.5579 35.4773 53.5579 4.0671 -29.6861 35.4773 -29.6861 29.1355 GPRESSAVG: 47973500 -36.9709 53.8885 32.7636 51.3764 5.89973 -30.6501 33.5223 -29.9296 30.6016 TIMING: 47973500 CPU: 59488.2, 0.00838333/step Wall: 59488.2, 0.00838333/step, 4.71912 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47973500 1919.9366 10338.3013 6842.3386 74.9373 -67524.9871 -901.1631 0.0000 0.0000 21925.1441 -27325.4923 309.8353 -49250.6364 -27149.1577 310.5406 -394.5407 -381.6222 309976.6195 -1.0327 -0.1565 PRESSURE: 47974000 -174.357 403.061 153.085 403.061 -630.745 -5.55142 153.085 -5.55142 385.584 GPRESSURE: 47974000 -165.788 260.36 102.046 245.549 -603.449 -104.495 195.067 -128.169 403.484 PRESSAVG: 47974000 15.5389 20.8748 38.4167 20.8748 -59.4387 7.6821 38.4167 7.6821 5.38468 GPRESSAVG: 47974000 16.4157 21.6397 36.4871 19.495 -60.447 7.93273 37.9065 9.26563 6.58901 TIMING: 47974000 CPU: 59492.3, 0.00833671/step Wall: 59492.3, 0.00833671/step, 4.69172 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47974000 1869.5228 10411.7667 6855.1971 82.1490 -67602.2531 -721.9523 0.0000 0.0000 21913.2415 -27192.3283 309.6671 -49105.5698 -27017.2908 309.9449 -139.8394 -121.9178 310814.3294 -12.8384 -12.4808 PRESSURE: 47974500 -458.623 226.304 -237.604 226.304 -401.899 275.5 -237.604 275.5 443.547 GPRESSURE: 47974500 -400.045 155.133 -383.233 102.82 -264.883 343.756 -79.0938 302.873 291.856 PRESSAVG: 47974500 10.5811 0.243787 -31.8147 0.243787 -54.8595 -17.7928 -31.8147 -17.7928 -8.23959 GPRESSAVG: 47974500 10.8161 0.590063 -31.5676 -0.17792 -53.1315 -15.8612 -32.9486 -20.2672 -7.37464 TIMING: 47974500 CPU: 59496.6, 0.00843434/step Wall: 59496.6, 0.00843434/step, 4.74549 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47974500 1874.9311 10377.8596 6848.2705 80.0587 -67603.3562 -711.5580 0.0000 0.0000 21922.4659 -27211.3284 309.7974 -49133.7943 -27037.5130 311.0042 -138.9917 -124.3573 311366.6206 -17.5060 -16.5633 LDB: ============= START OF LOAD BALANCING ============== 59500.5 LDB: ============== END OF LOAD BALANCING =============== 59500.5 LDB: =============== DONE WITH MIGRATION ================ 59500.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59500.8 LDB: Largest compute 952 load 0.046755 is 15.8% of average load 0.295818 LDB: Average compute 0.010202 is 3.4% of average load 0.295818 LDB: TIME 59500.8 LOAD: AVG 0.295818 MAX 0.315987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59500.8 LOAD: AVG 0.295818 MAX 0.315987 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59500.8 LOAD: AVG 0.295818 MAX 0.311929 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59500.8 LDB: =============== DONE WITH MIGRATION ================ 59500.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47975000 WRITING COORDINATES TO RESTART FILE AT STEP 47975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47975000 184.306 194.272 -90.4123 194.272 123.156 -113.817 -90.4123 -113.817 525.767 GPRESSURE: 47975000 62.9605 158.678 -116.067 93.7692 168.751 -141.467 -76.4952 -240.451 642.037 PRESSAVG: 47975000 60.3473 -21.053 -42.8398 -21.053 -64.2334 -27.8918 -42.8398 -27.8918 30.4608 GPRESSAVG: 47975000 60.6967 -24.3826 -43.051 -20.0114 -63.6706 -28.1945 -40.9675 -25.9197 31.2514 TIMING: 47975000 CPU: 59500.7, 0.00834376/step Wall: 59500.7, 0.00834376/step, 4.69337 hours remaining, 3852.328125 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: 47975000 1960.0473 10288.3180 6848.9174 71.0100 -67642.1862 -720.4865 0.0000 0.0000 22000.9256 -27193.4544 310.9062 -49194.3800 -27025.5572 310.2126 277.7430 291.2494 309850.9870 8.8582 9.4258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47975000 PRESSURE: 47975500 639.58 -155.061 147.111 -155.061 416.8 139.044 147.111 139.044 1106.83 GPRESSURE: 47975500 567.096 -75.9549 59.2314 51.4051 659.112 119.157 91.3757 179.918 961.867 PRESSAVG: 47975500 -3.59436 14.7911 -26.7978 14.7911 35.6729 -59.3888 -26.7978 -59.3888 25.3683 GPRESSAVG: 47975500 -5.15059 16.6848 -27.2865 13.3683 39.0912 -59.5639 -29.5991 -59.5157 27.07 TIMING: 47975500 CPU: 59504.9, 0.0083307/step Wall: 59504.9, 0.0083307/step, 4.68486 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47975500 1829.8560 10240.4244 6798.5199 87.2657 -68055.0531 -234.7770 0.0000 0.0000 21830.7348 -27503.0294 308.5011 -49333.7642 -27334.4708 310.6542 721.0714 729.3581 309900.8323 19.1490 20.3369 PRESSURE: 47976000 -558.006 -5.50002 46.5594 -5.50002 -251.129 -118.056 46.5594 -118.056 -584.641 GPRESSURE: 47976000 -600.955 -124.356 78.0817 142.614 -183.027 -30.1035 -5.21916 -15.9887 -590.564 PRESSAVG: 47976000 4.12796 -32.2008 -20.5403 -32.2008 -17.8271 -27.6569 -20.5403 -27.6569 -3.64244 GPRESSAVG: 47976000 4.61546 -30.7884 -19.1021 -32.1335 -17.4038 -25.7561 -19.5862 -27.5796 -3.6087 TIMING: 47976000 CPU: 59509.1, 0.00830785/step Wall: 59509.1, 0.00830785/step, 4.67086 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47976000 1891.3587 10431.2890 6807.6434 87.8270 -67624.7754 -775.5067 0.0000 0.0000 21908.0619 -27274.1022 309.5939 -49182.1641 -27113.4774 310.0060 -464.5920 -458.1819 310919.8717 -5.7805 -5.4657 LDB: ============= START OF LOAD BALANCING ============== 59513.8 LDB: ============== END OF LOAD BALANCING =============== 59513.8 LDB: =============== DONE WITH MIGRATION ================ 59513.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59514.1 LDB: Largest compute 754 load 0.042783 is 14.4% of average load 0.296706 LDB: Average compute 0.010221 is 3.4% of average load 0.296706 LDB: TIME 59514.1 LOAD: AVG 0.296706 MAX 0.321509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59514.1 LOAD: AVG 0.296706 MAX 0.321509 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59514.1 LOAD: AVG 0.296706 MAX 0.312802 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59514.1 LDB: =============== DONE WITH MIGRATION ================ 59514.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47976500 -232.038 -182.995 -122.341 -182.995 16.6507 191.207 -122.341 191.207 -286.981 GPRESSURE: 47976500 -100.337 -213.503 -349.162 -9.6188 -12.9544 139.618 -84.3824 17.8223 -303.132 PRESSAVG: 47976500 74.681 -21.2512 -74.0478 -21.2512 2.1242 -28.2512 -74.0478 -28.2512 -2.26729 GPRESSAVG: 47976500 74.8579 -21.4323 -73.1828 -21.049 0.541255 -27.8516 -74.3332 -26.8598 -1.47007 TIMING: 47976500 CPU: 59513.2, 0.00836095/step Wall: 59513.2, 0.00836095/step, 4.69955 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47976500 1893.2117 10461.5753 6783.5891 81.7448 -67636.5148 -687.5441 0.0000 0.0000 21902.4113 -27201.5267 309.5140 -49103.9380 -27036.8770 310.2865 -167.4560 -138.8080 311130.9590 24.8460 24.6430 PRESSURE: 47977000 -373.229 -159.557 -438.336 -159.557 -225.881 -142.339 -438.336 -142.339 41.0603 GPRESSURE: 47977000 -367.079 -325.237 -306.429 -44.6547 -135.893 -126.552 -543.519 -123.818 27.7808 PRESSAVG: 47977000 24.7394 -5.81085 -49.2569 -5.81085 -78.2239 -31.6625 -49.2569 -31.6625 4.75386 GPRESSAVG: 47977000 22.9563 -5.68829 -46.6919 -5.42721 -78.6494 -32.374 -48.703 -31.5328 5.38398 TIMING: 47977000 CPU: 59517.4, 0.00831862/step Wall: 59517.4, 0.00831862/step, 4.6746 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47977000 1982.1593 10234.9432 6851.3531 79.1724 -67657.2326 -594.3314 0.0000 0.0000 22034.2816 -27069.6545 311.3776 -49103.9361 -26900.9987 311.0001 -186.0166 -158.3970 310956.1350 -16.2436 -16.7697 PRESSURE: 47977500 -139.51 -295.037 192.612 -295.037 375.084 38.6134 192.612 38.6134 -121.777 GPRESSURE: 47977500 -109.382 -84.4893 16.5057 -107.089 303.526 79.0863 333.887 -40.2501 -80.7581 PRESSAVG: 47977500 35.7349 58.2498 -4.48388 58.2498 -23.0165 -19.0559 -4.48388 -19.0559 -26.0648 GPRESSAVG: 47977500 34.2017 57.0621 -4.49004 57.4225 -21.74 -18.177 -2.90264 -18.6475 -25.3723 TIMING: 47977500 CPU: 59521.6, 0.00831944/step Wall: 59521.6, 0.00831944/step, 4.67391 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47977500 1915.0666 10319.5861 6809.8994 82.2978 -67711.1366 -661.1660 0.0000 0.0000 21861.8773 -27383.5754 308.9412 -49245.4527 -27207.1863 310.7492 37.9320 37.7951 310540.1729 -4.4488 -4.3035 LDB: ============= START OF LOAD BALANCING ============== 59527.1 LDB: ============== END OF LOAD BALANCING =============== 59527.1 LDB: =============== DONE WITH MIGRATION ================ 59527.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59527.5 LDB: Largest compute 952 load 0.044986 is 15.2% of average load 0.295960 LDB: Average compute 0.010210 is 3.4% of average load 0.295960 LDB: TIME 59527.5 LOAD: AVG 0.29596 MAX 0.317273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59527.5 LOAD: AVG 0.29596 MAX 0.317273 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59527.5 LOAD: AVG 0.29596 MAX 0.311303 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59527.5 LDB: =============== DONE WITH MIGRATION ================ 59527.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47978000 -99.7713 -37.1572 -131.091 -37.1572 -395.519 222.314 -131.091 222.314 -55.064 GPRESSURE: 47978000 -156.203 -5.67851 -133.462 -154.288 -287.432 271.485 -125.669 179.875 15.8473 PRESSAVG: 47978000 -55.6113 30.766 -1.33525 30.766 -59.8418 -67.8861 -1.33525 -67.8861 -5.31813 GPRESSAVG: 47978000 -54.5032 29.4643 -3.67753 29.1652 -56.2352 -69.0034 -3.43588 -67.545 -5.09855 TIMING: 47978000 CPU: 59525.8, 0.00841261/step Wall: 59525.8, 0.00841261/step, 4.72508 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47978000 1875.2181 10374.7308 6794.5671 84.7867 -67508.3115 -706.7785 0.0000 0.0000 21919.7593 -27166.0279 309.7592 -49085.7872 -26993.1157 310.1931 -183.4515 -142.5959 311505.6008 -40.2571 -38.6123 PRESSURE: 47978500 -192.898 -0.471017 -21.4976 -0.471017 -193.945 104.252 -21.4976 104.252 -74.7282 GPRESSURE: 47978500 -293.919 -167.259 109.618 -62.1523 -102.311 167.576 -9.22181 34.0687 -26.9213 PRESSAVG: 47978500 41.4058 23.4216 8.25721 23.4216 7.94566 0.797571 8.25721 0.797571 3.94611 GPRESSAVG: 47978500 40.18 23.4358 8.20899 23.2321 6.54432 1.50606 7.60086 2.6299 4.19883 TIMING: 47978500 CPU: 59529.9, 0.00835206/step Wall: 59529.9, 0.00835206/step, 4.68991 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47978500 1825.2345 10486.9492 6857.9404 77.4061 -67594.9212 -704.6661 0.0000 0.0000 21808.7568 -27243.3003 308.1906 -49052.0571 -27075.8470 310.2022 -153.8570 -141.0504 312343.0993 17.7659 16.9744 PRESSURE: 47979000 -287.208 2.66388 701.842 2.66388 -284.622 -39.8504 701.842 -39.8504 -754.449 GPRESSURE: 47979000 -203.628 -241.75 563.356 -54.6411 -270.886 -60.2511 604.902 212.341 -775.22 PRESSAVG: 47979000 36.9138 -4.85034 -23.1705 -4.85035 -27.3024 24.3599 -23.1705 24.3599 10.1839 GPRESSAVG: 47979000 39.4488 -6.37083 -24.7363 -4.0142 -27.9317 25.3507 -22.7873 23.7103 11.4693 TIMING: 47979000 CPU: 59534.1, 0.00832411/step Wall: 59534.1, 0.00832411/step, 4.67306 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47979000 1856.9231 10476.1865 6834.9815 79.1563 -67765.5733 -666.8515 0.0000 0.0000 21971.0948 -27214.0824 310.4846 -49185.1772 -27041.1103 310.1386 -442.0933 -416.5778 312493.1001 6.5984 7.6621 PRESSURE: 47979500 9.56725 145.484 150.793 145.484 -49.6844 -59.3945 150.793 -59.3945 -157.7 GPRESSURE: 47979500 32.4474 189.847 72.7858 140.67 -35.231 -6.88068 291.937 -82.856 -213.246 PRESSAVG: 47979500 -7.85398 9.61463 -37.3059 9.61463 81.6575 5.71103 -37.3059 5.71103 -33.0943 GPRESSAVG: 47979500 -7.67388 10.2935 -37.1566 9.84261 81.8454 4.52665 -39.4447 4.15156 -33.4725 TIMING: 47979500 CPU: 59538.3, 0.00832564/step Wall: 59538.3, 0.00832564/step, 4.67276 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47979500 1871.5852 10358.8601 6850.3387 86.3341 -67641.9247 -791.6646 0.0000 0.0000 22020.7042 -27245.7670 311.1857 -49266.4712 -27069.0076 310.8891 -65.9390 -72.0100 310489.6592 13.5698 13.5664 LDB: ============= START OF LOAD BALANCING ============== 59540.5 LDB: ============== END OF LOAD BALANCING =============== 59540.5 LDB: =============== DONE WITH MIGRATION ================ 59540.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59540.8 LDB: Largest compute 952 load 0.044517 is 15.0% of average load 0.297227 LDB: Average compute 0.010232 is 3.4% of average load 0.297227 LDB: TIME 59540.8 LOAD: AVG 0.297227 MAX 0.326233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59540.8 LOAD: AVG 0.297227 MAX 0.326233 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59540.8 LOAD: AVG 0.297227 MAX 0.313413 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59540.8 LDB: =============== DONE WITH MIGRATION ================ 59540.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47980000 WRITING COORDINATES TO RESTART FILE AT STEP 47980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47980000 -201.618 -119.452 143.951 -119.452 -195.83 -158.702 143.951 -158.702 565.844 GPRESSURE: 47980000 -127.632 29.8927 84.6934 -234.285 -222.044 -133.459 153.089 -36.6019 532.875 PRESSAVG: 47980000 -1.46407 -29.4784 -19.9524 -29.4784 -35.217 -4.89074 -19.9524 -4.89074 -35.3429 GPRESSAVG: 47980000 -4.04541 -29.8425 -19.0537 -29.4854 -37.6555 -4.91404 -17.2018 -5.65844 -34.7725 TIMING: 47980000 CPU: 59542.4, 0.008363/step Wall: 59542.4, 0.008363/step, 4.69257 hours remaining, 3852.328125 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: 47980000 1882.3532 10407.4229 6871.6535 82.5269 -67642.9923 -735.3543 0.0000 0.0000 22011.6779 -27122.7123 311.0581 -49134.3902 -26960.8813 311.6653 56.1320 61.0663 310902.6044 -24.0080 -25.4911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47980000 PRESSURE: 47980500 -326.857 -87.0679 159.842 -87.0679 139.685 14.5831 159.842 14.5831 -203.068 GPRESSURE: 47980500 -202.726 -119 274.053 -125.902 110.227 43.2718 105.01 -134.653 -212.489 PRESSAVG: 47980500 31.8145 -32.7688 -45.5146 -32.7688 -34.7887 56.9253 -45.5146 56.9253 8.87681 GPRESSAVG: 47980500 32.5717 -32.5441 -43.4529 -34.9724 -35.9378 57.2672 -48.5482 55.9589 9.06015 TIMING: 47980500 CPU: 59546.6, 0.008295/step Wall: 59546.6, 0.00829499/step, 4.65326 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47980500 1887.3350 10290.6798 6889.1138 88.2728 -67691.4857 -686.6080 0.0000 0.0000 21983.3269 -27239.3654 310.6575 -49222.6924 -27063.3233 311.1191 -130.0799 -101.6629 312185.1438 1.9675 1.8980 PRESSURE: 47981000 -215.497 -354.803 -193.624 -354.803 552.236 -111.247 -193.624 -111.247 -109.55 GPRESSURE: 47981000 -168.805 -199.358 -118.145 -392.373 584.088 -54.1763 -249.276 -93.1457 -151.643 PRESSAVG: 47981000 87.1187 0.25431 -8.20711 0.25431 -85.0221 -29.4306 -8.20711 -29.4306 5.58924 GPRESSAVG: 47981000 88.7414 1.62586 -7.96974 0.0199475 -85.7216 -30.2423 -7.90454 -31.052 4.28988 TIMING: 47981000 CPU: 59550.8, 0.00832733/step Wall: 59550.8, 0.00832733/step, 4.67025 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47981000 1858.4237 10300.5333 6811.5722 76.5391 -67617.7907 -673.6472 0.0000 0.0000 21792.5069 -27451.8626 307.9609 -49244.3696 -27276.8431 310.6599 75.7296 87.8801 311406.0824 2.5620 2.4366 LDB: ============= START OF LOAD BALANCING ============== 59553.8 LDB: ============== END OF LOAD BALANCING =============== 59553.8 LDB: =============== DONE WITH MIGRATION ================ 59553.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59554.2 LDB: Largest compute 952 load 0.044283 is 15.0% of average load 0.296071 LDB: Average compute 0.010203 is 3.4% of average load 0.296071 LDB: TIME 59554.2 LOAD: AVG 0.296071 MAX 0.317863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59554.2 LOAD: AVG 0.296071 MAX 0.317863 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59554.2 LOAD: AVG 0.296071 MAX 0.312215 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59554.2 LDB: =============== DONE WITH MIGRATION ================ 59554.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47981500 1017.48 16.0897 415.601 16.0897 235.287 -55.3513 415.601 -55.3513 1147.02 GPRESSURE: 47981500 1046.31 -54.0906 310.963 85.1585 243.963 -146.798 303.969 -133.697 1122.67 PRESSAVG: 47981500 25.9348 30.1839 -20.9203 30.1839 -0.0622103 -35.9665 -20.9203 -35.9665 19.6505 GPRESSAVG: 47981500 24.9113 29.4776 -16.9097 30.1279 0.367085 -35.5822 -20.9955 -36.2596 17.7838 TIMING: 47981500 CPU: 59554.9, 0.00838531/step Wall: 59554.9, 0.00838531/step, 4.7016 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47981500 1839.7801 10334.1785 6809.2456 82.3844 -67998.3867 -447.9240 0.0000 0.0000 22074.2043 -27306.5177 311.9417 -49380.7220 -27130.0848 309.7688 799.9295 804.3163 309873.5862 15.1744 14.3540 PRESSURE: 47982000 -150.076 277.55 -55.55 277.55 -424.054 65.9324 -55.55 65.9324 291.982 GPRESSURE: 47982000 -147.336 318.023 -106.402 89.9768 -182.521 191.341 -156.04 -4.16501 179.318 PRESSAVG: 47982000 -21.9261 25.9128 27.045 25.9128 20.2191 20.9265 27.045 20.9265 -9.03644 GPRESSAVG: 47982000 -22.5794 28.0351 25.4561 28.2091 19.0841 20.8821 27.7144 21.1192 -11.1217 TIMING: 47982000 CPU: 59559.1, 0.00834295/step Wall: 59559.1, 0.00834295/step, 4.67669 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47982000 1847.2247 10394.6975 6836.5025 80.7132 -67940.3392 -612.3096 0.0000 0.0000 21991.7240 -27401.7868 310.7762 -49393.5108 -27229.5926 309.7698 -94.0494 -50.1797 309925.0607 -3.5812 -4.8724 PRESSURE: 47982500 323.062 1.25988 178.364 1.25988 -54.2518 -102.482 178.364 -102.482 -351.682 GPRESSURE: 47982500 322.878 66.077 303.396 -156.486 63.8874 -124.218 56.5924 -244.756 -442.103 PRESSAVG: 47982500 -6.12103 -6.45216 34.2653 -6.45216 11.8674 9.06286 34.2653 9.06286 13.9316 GPRESSAVG: 47982500 -4.73988 -8.72755 33.1332 -7.95967 12.6545 5.78682 37.2769 9.99462 14.6832 TIMING: 47982500 CPU: 59563.3, 0.00836663/step Wall: 59563.3, 0.00836663/step, 4.6888 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47982500 1861.1840 10374.5213 6872.4844 77.1680 -67901.4734 -629.7782 0.0000 0.0000 22115.8355 -27230.0584 312.5300 -49345.8939 -27053.0390 310.4229 -27.6237 -18.4458 310191.6224 6.5593 7.5326 LDB: ============= START OF LOAD BALANCING ============== 59567.2 LDB: ============== END OF LOAD BALANCING =============== 59567.2 LDB: =============== DONE WITH MIGRATION ================ 59567.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59567.5 LDB: Largest compute 952 load 0.042368 is 14.3% of average load 0.296650 LDB: Average compute 0.010250 is 3.5% of average load 0.296650 LDB: TIME 59567.6 LOAD: AVG 0.29665 MAX 0.321495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59567.6 LOAD: AVG 0.29665 MAX 0.321495 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59567.6 LOAD: AVG 0.29665 MAX 0.312517 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59567.6 LDB: =============== DONE WITH MIGRATION ================ 59567.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47983000 185.682 256.806 248.086 256.806 242.308 218.99 248.086 218.99 -218.049 GPRESSURE: 47983000 135.635 406.658 331.785 182.837 332.651 376.774 20.8894 209.592 -231.282 PRESSAVG: 47983000 5.07895 -28.9478 -4.7122 -28.9478 54.4005 25.1961 -4.7122 25.1961 -30.8459 GPRESSAVG: 47983000 5.12108 -28.5196 -3.16538 -29.5046 52.9212 27.2049 -9.04008 28.0032 -30.886 TIMING: 47983000 CPU: 59567.5, 0.00839055/step Wall: 59567.5, 0.00839055/step, 4.70104 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47983000 1968.5289 10425.9081 6842.6830 82.1226 -67776.8950 -658.1902 0.0000 0.0000 21926.9384 -27188.9043 309.8606 -49115.8428 -27013.4714 310.4146 69.9801 79.0014 310496.1706 9.5445 9.0521 PRESSURE: 47983500 -541.704 -113.22 119.845 -113.22 -142.189 3.11903 119.845 3.11903 -105.311 GPRESSURE: 47983500 -604.792 -225.527 112.097 -44.0164 166.426 -86.5913 65.6779 -165.473 -237.276 PRESSAVG: 47983500 2.01275 -61.9739 31.4665 -61.9739 5.88217 -1.02 31.4665 -1.02 18.5866 GPRESSAVG: 47983500 0.149917 -59.4393 29.604 -61.857 7.50235 -0.412784 30.9013 -0.464883 17.1244 TIMING: 47983500 CPU: 59571.7, 0.00838137/step Wall: 59571.7, 0.00838137/step, 4.69473 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47983500 1922.0689 10305.7510 6890.1416 74.8762 -67821.0194 -621.8793 0.0000 0.0000 21880.0101 -27370.0509 309.1975 -49250.0610 -27189.4891 310.0601 -263.0679 -225.2140 310533.3255 8.8272 8.2589 PRESSURE: 47984000 247.807 93.3342 154.093 93.3342 291.382 -15.4297 154.093 -15.4297 228.113 GPRESSURE: 47984000 165.642 347.464 -25.036 140.482 283.501 -49.6388 292.717 146.914 314.966 PRESSAVG: 47984000 -20.6725 -16.3283 15.5861 -16.3283 8.39562 -42.6638 15.5861 -42.6638 4.26797 GPRESSAVG: 47984000 -19.5463 -18.4895 16.5294 -15.2078 9.35243 -43.7422 15.7374 -41.6303 4.04621 TIMING: 47984000 CPU: 59575.9, 0.00835179/step Wall: 59575.9, 0.00835179/step, 4.677 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47984000 1884.6397 10372.8313 6850.3421 74.8513 -67808.9530 -624.4221 0.0000 0.0000 21939.2350 -27311.4758 310.0344 -49250.7108 -27144.0551 310.2214 255.7674 254.7032 308607.5301 -2.6696 -2.0492 LDB: ============= START OF LOAD BALANCING ============== 59580.6 LDB: ============== END OF LOAD BALANCING =============== 59580.6 LDB: =============== DONE WITH MIGRATION ================ 59580.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59581 LDB: Largest compute 952 load 0.042346 is 14.2% of average load 0.297754 LDB: Average compute 0.010260 is 3.4% of average load 0.297754 LDB: TIME 59581 LOAD: AVG 0.297754 MAX 0.325915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59581 LOAD: AVG 0.297754 MAX 0.325915 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59581 LOAD: AVG 0.297754 MAX 0.313744 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59581 LDB: =============== DONE WITH MIGRATION ================ 59581 Info: useSync: 1 useProxySync: 0 PRESSURE: 47984500 386.813 -32.916 234.968 -32.916 128.208 -235.163 234.968 -235.163 702.352 GPRESSURE: 47984500 336.438 -49.6486 307.486 -42.3958 269.198 -279.189 357.937 -415.258 737.491 PRESSAVG: 47984500 35.6032 48.7951 15.6666 48.7951 11.8395 10.8431 15.6666 10.8431 32.8185 GPRESSAVG: 47984500 35.5317 50.4127 13.0233 45.1168 13.6086 10.7057 17.6214 9.31077 32.8394 TIMING: 47984500 CPU: 59580.1, 0.00846245/step Wall: 59580.1, 0.00846245/step, 4.7378 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47984500 1866.6006 10368.9441 6832.6833 75.4275 -67934.7893 -669.7107 0.0000 0.0000 21939.2160 -27521.6287 310.0341 -49460.8447 -27349.8633 309.8999 405.7909 447.7087 309184.7934 26.7537 27.3265 WRITING COORDINATES TO DCD FILE AT STEP 47985000 WRITING COORDINATES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47985000 314.698 24.3405 212.168 24.3405 -191.706 313.256 212.168 313.256 -283.417 GPRESSURE: 47985000 216.035 33.5673 209.555 -123.282 -78.2101 306.997 225.48 182.533 -283.924 PRESSAVG: 47985000 46.0012 -38.7321 61.7021 -38.7321 -67.7372 -53.521 61.7021 -53.521 7.13925 GPRESSAVG: 47985000 47.7769 -39.2724 64.2572 -39.4855 -68.5344 -53.0193 58.8112 -52.5001 6.26792 TIMING: 47985000 CPU: 59584.3, 0.00839676/step Wall: 59584.3, 0.00839676/step, 4.69986 hours remaining, 3852.328125 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: 47985000 1902.3988 10338.9477 6795.7934 76.8899 -67641.1762 -813.8459 0.0000 0.0000 21990.5718 -27350.4206 310.7599 -49340.9924 -27178.5626 308.6956 -53.4749 -48.6996 310158.7060 -4.8656 -4.8299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47985000 PRESSURE: 47985500 307.828 157.515 269.408 157.515 233.334 213.619 269.408 213.619 34.3299 GPRESSURE: 47985500 319.328 155.315 186.715 409.597 380.456 268.073 323.779 2.51963 -98.3287 PRESSAVG: 47985500 13.7329 -51.9577 42.694 -51.9577 -29.5652 34.1115 42.694 34.1115 -11.4221 GPRESSAVG: 47985500 16.2154 -51.5715 42.7634 -50.258 -29.2579 36.2054 44.4457 33.7354 -12.3555 TIMING: 47985500 CPU: 59588.5, 0.00837368/step Wall: 59588.5, 0.00837367/step, 4.68577 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47985500 1837.3897 10292.9609 6867.6609 83.2029 -67829.6513 -631.1822 0.0000 0.0000 21925.9347 -27453.6845 309.8465 -49379.6192 -27282.5061 309.6258 191.8309 200.4851 310114.6997 -9.0848 -8.4660 LDB: ============= START OF LOAD BALANCING ============== 59594 LDB: ============== END OF LOAD BALANCING =============== 59594 LDB: =============== DONE WITH MIGRATION ================ 59594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59594.4 LDB: Largest compute 754 load 0.039698 is 13.3% of average load 0.297803 LDB: Average compute 0.010241 is 3.4% of average load 0.297803 LDB: TIME 59594.4 LOAD: AVG 0.297803 MAX 0.322626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59594.4 LOAD: AVG 0.297803 MAX 0.322626 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59594.4 LOAD: AVG 0.297803 MAX 0.313692 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59594.4 LDB: =============== DONE WITH MIGRATION ================ 59594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47986000 30.0438 89.3346 -43.4277 89.3346 -302.738 -386.473 -43.4277 -386.473 -90.2516 GPRESSURE: 47986000 163.833 33.7559 -34.6566 18.285 -345.11 -452.346 -204.618 -366.231 -108.085 PRESSAVG: 47986000 -46.1648 -17.9269 53.7689 -17.9269 -5.5131 10.5828 53.7689 10.5828 15.9298 GPRESSAVG: 47986000 -47.4592 -17.7902 54.4182 -18.7462 -6.50461 9.50774 54.1484 10.8308 17.0457 TIMING: 47986000 CPU: 59592.7, 0.00835343/step Wall: 59592.7, 0.00835343/step, 4.67328 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47986000 1765.3199 10420.1703 6831.4506 83.0174 -67562.8954 -752.6430 0.0000 0.0000 21736.7790 -27478.8013 307.1734 -49215.5803 -27300.8682 308.6578 -120.9818 -96.4543 311124.0049 -11.9160 -12.3061 PRESSURE: 47986500 -299.63 225.397 186.01 225.397 11.6823 66.7375 186.01 66.7375 -166.725 GPRESSURE: 47986500 -176.34 213.364 223.867 220.244 96.3889 26.6479 75.3788 131.158 -315.228 PRESSAVG: 47986500 -19.9599 -16.6691 12.5282 -16.6691 -41.9382 -35.8281 12.5282 -35.8281 14.2146 GPRESSAVG: 47986500 -20.1528 -16.8836 11.426 -15.7859 -42.0284 -35.9866 11.7483 -35.0649 13.8283 TIMING: 47986500 CPU: 59596.8, 0.00832318/step Wall: 59596.8, 0.00832318/step, 4.6552 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47986500 1822.4993 10322.1891 6894.6771 91.0159 -67695.6398 -575.9797 0.0000 0.0000 21818.0068 -27323.2313 308.3213 -49141.2381 -27146.9135 310.2024 -151.5574 -131.7264 310390.5529 -15.8945 -16.1176 PRESSURE: 47987000 76.2535 -46.4549 -224.305 -46.4549 77.6199 -89.2284 -224.305 -89.2284 -475.584 GPRESSURE: 47987000 175.334 -176.182 -338.991 30.5917 -14.6617 -172.675 -228.187 72.6769 -339.174 PRESSAVG: 47987000 69.4881 44.4977 -28.5895 44.4977 -59.3429 55.5783 -28.5895 55.5783 -2.44069 GPRESSAVG: 47987000 68.828 47.5754 -27.552 42.4452 -58.9533 54.1648 -29.9581 55.5124 -0.171255 TIMING: 47987000 CPU: 59601, 0.00830238/step Wall: 59601, 0.00830238/step, 4.64241 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47987000 1855.1869 10185.7652 6869.0545 94.7660 -67580.7748 -770.7447 0.0000 0.0000 21955.2367 -27391.5102 310.2605 -49346.7470 -27211.7229 309.9688 -107.2369 -59.5006 309586.1820 2.5682 3.2345 PRESSURE: 47987500 -344.171 -99.1603 -240.632 -99.1603 225.798 -1.02159 -240.632 -1.02159 70.2945 GPRESSURE: 47987500 -276.179 11.212 -168.418 -239.83 235.109 73.7857 -157.262 -52.8185 98.6512 PRESSAVG: 47987500 19.7933 49.1447 -28.8105 49.1447 70.618 0.144326 -28.8105 0.144326 -35.1731 GPRESSAVG: 47987500 20.4537 49.504 -28.4466 51.8012 69.413 -0.819304 -28.7748 -0.265705 -35.0976 TIMING: 47987500 CPU: 59605.1, 0.00829863/step Wall: 59605.1, 0.00829863/step, 4.63916 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47987500 1818.5387 10312.0252 6877.2003 92.9012 -67936.6334 -544.1562 0.0000 0.0000 21937.5603 -27442.5639 310.0107 -49380.1242 -27273.3115 308.9773 -16.0261 19.1936 311203.5838 18.4127 18.2564 LDB: ============= START OF LOAD BALANCING ============== 59607.3 LDB: ============== END OF LOAD BALANCING =============== 59607.4 LDB: =============== DONE WITH MIGRATION ================ 59607.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59607.7 LDB: Largest compute 952 load 0.043617 is 14.7% of average load 0.296712 LDB: Average compute 0.010224 is 3.4% of average load 0.296712 LDB: TIME 59607.7 LOAD: AVG 0.296712 MAX 0.319962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59607.7 LOAD: AVG 0.296712 MAX 0.319962 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59607.7 LOAD: AVG 0.296712 MAX 0.312412 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59607.7 LDB: =============== DONE WITH MIGRATION ================ 59607.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47988000 -163.45 -187.055 227.19 -187.055 -356.979 -237.75 227.19 -237.75 -279.377 GPRESSURE: 47988000 -120.233 -94.3834 368.747 -178.827 -375.089 -231.091 -59.5656 -173.523 -226.648 PRESSAVG: 47988000 -22.6257 -4.39328 -6.04075 -4.39328 -49.7686 12.8025 -6.04075 12.8025 -31.6022 GPRESSAVG: 47988000 -22.0442 -2.63861 -5.01006 -4.74628 -50.8512 13.5505 -5.13409 10.6469 -30.4406 TIMING: 47988000 CPU: 59609.3, 0.00832846/step Wall: 59609.3, 0.00832846/step, 4.65468 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47988000 1850.5125 10442.2494 6793.2821 87.7280 -67826.7049 -689.7687 0.0000 0.0000 21821.5580 -27521.1435 308.3715 -49342.7015 -27347.2278 309.1051 -266.6023 -240.6567 311136.4754 -34.6655 -34.4453 PRESSURE: 47988500 -412.553 93.487 -171.542 93.487 250.791 46.7623 -171.542 46.7623 -333.758 GPRESSURE: 47988500 -310.787 116.625 -109.014 38.9194 102.876 95.9406 -325.852 -10.3708 -252.296 PRESSAVG: 47988500 -39.8953 -17.0555 -17.9321 -17.0555 39.5231 14.9865 -17.9321 14.9865 -11.351 GPRESSAVG: 47988500 -41.5273 -17.6785 -16.081 -16.9394 39.8782 14.2945 -18.683 15.0181 -12.1408 TIMING: 47988500 CPU: 59613.5, 0.00833918/step Wall: 59613.5, 0.00833918/step, 4.65952 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47988500 1889.8179 10363.3284 6866.7761 74.0557 -67736.6402 -645.2636 0.0000 0.0000 21847.1403 -27340.7854 308.7330 -49187.9257 -27167.1823 308.7450 -165.1731 -153.4022 310617.9063 -3.9077 -4.5966 PRESSURE: 47989000 -226.695 -379.3 629.087 -379.3 211.465 -48.6906 629.087 -48.6906 17.0111 GPRESSURE: 47989000 -195.26 -358.975 580.556 -265.902 104.805 21.2264 485.265 -86.5241 73.1799 PRESSAVG: 47989000 47.7017 90.838 70.9032 90.838 -6.74652 -82.0474 70.9032 -82.0474 13.5255 GPRESSAVG: 47989000 48.8314 93.9735 71.2794 89.6181 -4.71062 -83.2428 69.8507 -83.1435 12.4619 TIMING: 47989000 CPU: 59617.6, 0.00836591/step Wall: 59617.6, 0.00836591/step, 4.67329 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47989000 1884.4927 10420.7974 6821.7126 85.9517 -67955.8486 -462.5756 0.0000 0.0000 22082.3660 -27123.1037 312.0571 -49205.4697 -26952.5893 310.6335 0.5936 -5.7586 310350.2933 18.1602 18.8609 LDB: ============= START OF LOAD BALANCING ============== 59620.7 LDB: ============== END OF LOAD BALANCING =============== 59620.7 LDB: =============== DONE WITH MIGRATION ================ 59620.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59621 LDB: Largest compute 952 load 0.045731 is 15.4% of average load 0.296851 LDB: Average compute 0.010240 is 3.4% of average load 0.296851 LDB: TIME 59621 LOAD: AVG 0.296851 MAX 0.317047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59621 LOAD: AVG 0.296851 MAX 0.317047 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59621 LOAD: AVG 0.296851 MAX 0.312858 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59621 LDB: =============== DONE WITH MIGRATION ================ 59621 Info: useSync: 1 useProxySync: 0 PRESSURE: 47989500 -170.707 -305.668 -224.435 -305.668 -789.91 -292.739 -224.435 -292.739 -225.641 GPRESSURE: 47989500 -191.394 -76.9921 -477.346 -247.417 -644.143 -204.433 -326.579 -87.8186 -328.194 PRESSAVG: 47989500 90.3949 43.1582 52.5956 43.1582 -74.3088 -19.8211 52.5956 -19.8211 -14.7453 GPRESSAVG: 47989500 92.3311 42.5276 52.8757 43.7066 -74.9125 -18.4958 54.0675 -20.4181 -14.9478 TIMING: 47989500 CPU: 59621.8, 0.0083628/step Wall: 59621.8, 0.0083628/step, 4.67039 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47989500 1916.2085 10440.5228 6805.7937 91.0080 -67814.5990 -619.0938 0.0000 0.0000 22045.1811 -27134.9787 311.5316 -49180.1598 -26958.6471 311.2735 -395.4193 -387.9102 311650.5447 0.4469 0.8236 WRITING COORDINATES TO DCD FILE AT STEP 47990000 WRITING COORDINATES TO RESTART FILE AT STEP 47990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47990000 152.604 -161.621 319.604 -161.621 -491.357 -77.3757 319.604 -77.3757 1022.2 GPRESSURE: 47990000 251.758 -147.84 125.994 30.6397 -389.614 -61.7353 132.975 -50.9504 946.106 PRESSAVG: 47990000 64.9967 -15.2234 -28.2531 -15.2234 -31.7317 -35.703 -28.2531 -35.703 2.02992 GPRESSAVG: 47990000 66.0362 -14.0231 -27.2411 -17.4272 -29.8978 -35.3323 -28.7149 -38.4941 1.4409 TIMING: 47990000 CPU: 59626, 0.00839687/step Wall: 59626, 0.00839687/step, 4.68825 hours remaining, 3852.328125 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: 47990000 1849.5543 10351.0680 6852.4623 90.2041 -67888.1581 -612.9643 0.0000 0.0000 21985.8321 -27372.0016 310.6929 -49357.8337 -27187.8814 311.6348 227.8170 269.4167 309865.6354 11.7650 12.5264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47990000 PRESSURE: 47990500 -131.436 -84.8727 10.4973 -84.8727 -61.9706 275.528 10.4973 275.528 -267.767 GPRESSURE: 47990500 -10.9128 -15.4199 51.1602 -176.413 -118.368 250.953 -14.7401 77.0361 -299.968 PRESSAVG: 47990500 25.2319 -43.4879 52.7366 -43.4879 -6.63172 7.59376 52.7366 7.59376 -1.9961 GPRESSAVG: 47990500 24.5882 -43.8159 52.7312 -41.3943 -7.0392 6.50604 56.3835 7.48608 -0.971025 TIMING: 47990500 CPU: 59630.2, 0.00837324/step Wall: 59630.2, 0.00837324/step, 4.6739 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47990500 1889.8205 10266.4693 6794.3157 80.2568 -67638.4962 -755.5385 0.0000 0.0000 21955.4501 -27407.7224 310.2636 -49363.1725 -27235.0094 309.3839 -153.7245 -143.0830 310142.9108 5.5347 5.5260 LDB: ============= START OF LOAD BALANCING ============== 59634.1 LDB: ============== END OF LOAD BALANCING =============== 59634.1 LDB: =============== DONE WITH MIGRATION ================ 59634.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59634.4 LDB: Largest compute 952 load 0.043024 is 14.4% of average load 0.297757 LDB: Average compute 0.010260 is 3.4% of average load 0.297757 LDB: TIME 59634.4 LOAD: AVG 0.297757 MAX 0.32572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59634.4 LOAD: AVG 0.297757 MAX 0.32572 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59634.4 LOAD: AVG 0.297757 MAX 0.314016 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59634.4 LDB: =============== DONE WITH MIGRATION ================ 59634.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47991000 -221.095 -102.975 -562.181 -102.975 -388.23 -159.012 -562.181 -159.012 250.671 GPRESSURE: 47991000 -101.23 116.009 -305.319 -148.333 -438.173 -240.572 -394.463 -259.132 204.333 PRESSAVG: 47991000 31.8346 54.6903 -69.1845 54.6903 -40.6138 -49.3905 -69.1845 -49.3905 2.55149 GPRESSAVG: 47991000 31.5116 51.6022 -68 51.1804 -40.1464 -48.8252 -70.8559 -49.2952 2.88433 TIMING: 47991000 CPU: 59634.4, 0.00837345/step Wall: 59634.4, 0.00837345/step, 4.67285 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47991000 1911.1106 10335.6276 6839.7609 84.6575 -67603.3487 -675.4788 0.0000 0.0000 21981.4172 -27126.2538 310.6305 -49107.6710 -26961.3426 309.7461 -119.5514 -111.6900 312014.5742 -2.0759 -1.9168 PRESSURE: 47991500 -61.4054 -142.082 -28.2302 -142.082 -408.352 211.971 -28.2302 211.971 79.0884 GPRESSURE: 47991500 85.8336 118.086 -43.7987 -333.541 -399.656 159.091 41.8128 -54.1798 -56.6127 PRESSAVG: 47991500 48.0421 35.1465 -10.3572 35.1465 1.72823 2.42391 -10.3572 2.42391 23.0912 GPRESSAVG: 47991500 47.8282 36.5271 -11.8794 33.5217 0.91148 3.48454 -7.79211 1.29166 23.0124 TIMING: 47991500 CPU: 59638.6, 0.00834374/step Wall: 59638.6, 0.00834374/step, 4.65511 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47991500 1867.2786 10481.0382 6829.0967 86.5336 -67896.9578 -586.0483 0.0000 0.0000 22019.7836 -27199.2753 311.1727 -49219.0588 -27020.6933 311.2932 -130.2229 -123.4784 311275.1618 24.2872 23.9174 PRESSURE: 47992000 357.234 -139.391 -52.9598 -139.391 302.005 149.907 -52.9598 149.907 613.977 GPRESSURE: 47992000 494.329 -128.403 -164.078 -35.6989 326.333 94.1181 122.991 50.2112 532.526 PRESSAVG: 47992000 65.3957 -21.4655 2.85876 -21.4655 -58.5415 43.0209 2.85876 43.0209 7.18735 GPRESSAVG: 47992000 65.9531 -21.5122 3.59289 -18.0074 -56.4309 42.9588 1.27984 43.1331 7.59988 TIMING: 47992000 CPU: 59642.7, 0.00836591/step Wall: 59642.7, 0.00836591/step, 4.66632 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47992000 1839.8763 10273.6753 6752.6306 78.6804 -67764.1811 -498.3860 0.0000 0.0000 22001.5317 -27316.1728 310.9148 -49317.7045 -27143.6843 310.5761 424.4052 451.0625 311086.0805 4.6805 5.7073 LDB: ============= START OF LOAD BALANCING ============== 59647.5 LDB: ============== END OF LOAD BALANCING =============== 59647.5 LDB: =============== DONE WITH MIGRATION ================ 59647.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59647.9 LDB: Largest compute 952 load 0.043279 is 14.6% of average load 0.296827 LDB: Average compute 0.010234 is 3.4% of average load 0.296827 LDB: TIME 59647.9 LOAD: AVG 0.296827 MAX 0.316877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59647.9 LOAD: AVG 0.296827 MAX 0.316877 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59647.9 LOAD: AVG 0.296827 MAX 0.312692 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59647.9 LDB: =============== DONE WITH MIGRATION ================ 59647.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47992500 372.314 -166.596 -482.291 -166.596 -504.661 -171.613 -482.291 -171.613 526.83 GPRESSURE: 47992500 285.216 -64.9678 -481.616 -399.423 -363.365 -201.473 -556.817 117.343 560.701 PRESSAVG: 47992500 82.5379 -5.84804 33.9101 -5.84804 -105.736 23.3428 33.9101 23.3428 47.4071 GPRESSAVG: 47992500 82.3669 -8.66608 34.0325 -6.65906 -106.517 23.8376 33.7343 24.9062 47.3078 TIMING: 47992500 CPU: 59647, 0.00844506/step Wall: 59647, 0.00844506/step, 4.70929 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47992500 1855.6219 10251.7813 6813.6935 86.0596 -67636.8057 -549.9236 0.0000 0.0000 21917.6768 -27261.8962 309.7298 -49179.5731 -27092.6859 309.9758 131.4944 160.8507 311204.8624 8.0697 7.7191 PRESSURE: 47993000 113.85 56.2434 -26.1684 56.2434 -155.926 -6.8801 -26.1684 -6.8801 606.395 GPRESSURE: 47993000 147.85 -4.55756 -21.2661 13.4148 -77.6746 -20.2181 -174.985 -67.7469 535.863 PRESSAVG: 47993000 27.1958 -25.1082 24.6542 -25.1082 -67.9408 47.1152 24.6542 47.1152 6.26883 GPRESSAVG: 47993000 27.3603 -23.8806 24.7751 -25.965 -67.2373 47.7761 27.7027 46.8615 5.08316 TIMING: 47993000 CPU: 59651.2, 0.00837708/step Wall: 59651.2, 0.00837708/step, 4.67022 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47993000 1855.2520 10276.6502 6786.7641 69.9292 -67640.1450 -609.8290 0.0000 0.0000 21811.6531 -27449.7254 308.2315 -49261.3785 -27286.3988 309.7181 188.1065 202.0129 310624.1430 -11.4921 -11.5979 PRESSURE: 47993500 -282.416 412.853 -743.403 412.853 -101.711 -186.717 -743.403 -186.717 -19.9367 GPRESSURE: 47993500 -364.186 566.92 -642.816 340.442 -85.0458 -75.57 -419.243 -60.0175 87.2521 PRESSAVG: 47993500 -23.4061 -9.01015 85.8421 -9.01015 -42.7971 -7.63299 85.8421 -7.63299 -18.8277 GPRESSAVG: 47993500 -23.0745 -8.51981 85.515 -8.78658 -42.0211 -8.25034 86.4038 -7.54883 -17.6354 TIMING: 47993500 CPU: 59655.3, 0.0083677/step Wall: 59655.3, 0.0083677/step, 4.66383 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47993500 1875.6299 10206.2906 6840.4412 89.8709 -67753.9197 -576.4053 0.0000 0.0000 21890.9406 -27427.1519 309.3519 -49318.0925 -27257.9673 308.8641 -134.6879 -120.6598 311448.1702 -28.3436 -27.5770 LDB: ============= START OF LOAD BALANCING ============== 59660.9 LDB: ============== END OF LOAD BALANCING =============== 59660.9 LDB: =============== DONE WITH MIGRATION ================ 59660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59661.3 LDB: Largest compute 952 load 0.044201 is 14.8% of average load 0.297798 LDB: Average compute 0.010251 is 3.4% of average load 0.297798 LDB: TIME 59661.3 LOAD: AVG 0.297798 MAX 0.318804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59661.3 LOAD: AVG 0.297798 MAX 0.318804 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59661.3 LOAD: AVG 0.297798 MAX 0.31407 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59661.3 LDB: =============== DONE WITH MIGRATION ================ 59661.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47994000 -0.585619 11.3388 204.832 11.3388 77.0136 9.90144 204.832 9.90144 -612.165 GPRESSURE: 47994000 -91.9995 191.437 113.339 9.37533 161.477 -231.651 273.279 334.194 -528.965 PRESSAVG: 47994000 40.9071 -15.6247 -25.9465 -15.6247 -41.7047 30.774 -25.9465 30.774 36.0648 GPRESSAVG: 47994000 42.0248 -16.22 -27.6649 -15.0813 -40.2524 29.8717 -26.7238 31.2132 35.077 TIMING: 47994000 CPU: 59659.5, 0.00841666/step Wall: 59659.5, 0.00841666/step, 4.68995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47994000 1932.3708 10350.0070 6839.3315 76.1736 -67796.9644 -597.1075 0.0000 0.0000 21936.2979 -27259.8911 309.9929 -49196.1889 -27085.6043 309.2898 -178.5789 -153.1625 310118.4999 11.7557 12.2831 PRESSURE: 47994500 168.452 208.071 62.1205 208.071 163.344 -304.052 62.1205 -304.052 117.734 GPRESSURE: 47994500 164.277 234.963 10.5428 282.076 274.516 -235.192 93.4279 -199.069 129.056 PRESSAVG: 47994500 2.74051 -23.1632 42.2291 -23.1632 -18.0092 -41.8493 42.2291 -41.8493 34.5775 GPRESSAVG: 47994500 2.23935 -24.2097 41.5993 -20.2675 -17.614 -41.6658 41.4319 -40.7649 34.7379 TIMING: 47994500 CPU: 59663.7, 0.0083569/step Wall: 59663.7, 0.0083569/step, 4.65549 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47994500 1856.5941 10378.3906 6839.1484 86.2539 -67707.6933 -639.6980 0.0000 0.0000 22026.6008 -27160.4035 311.2690 -49187.0043 -26989.6524 311.0948 149.8431 189.2830 310009.5440 6.4363 6.4544 WRITING COORDINATES TO DCD FILE AT STEP 47995000 WRITING COORDINATES TO RESTART FILE AT STEP 47995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47995000 -386.296 152.83 -44.9327 152.83 -401.31 -143.695 -44.9327 -143.695 -787.283 GPRESSURE: 47995000 -346.004 165.03 40.9565 23.8311 -333.296 -109.79 138.706 -234.574 -775.02 PRESSAVG: 47995000 1.82317 8.21802 40.424 8.21802 -68.5537 -53.2035 40.424 -53.2035 -19.5087 GPRESSAVG: 47995000 1.96391 8.4641 41.3244 6.31676 -68.926 -53.3178 39.8659 -52.0327 -19.8258 TIMING: 47995000 CPU: 59667.9, 0.00839273/step Wall: 59667.9, 0.00839273/step, 4.67428 hours remaining, 3852.328125 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: 47995000 1929.3553 10407.2840 6799.4935 71.4450 -67621.2066 -842.9819 0.0000 0.0000 22004.9700 -27251.6408 310.9633 -49256.6107 -27083.2699 310.8871 -524.9627 -484.7733 310850.2837 -28.7464 -28.9293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47995000 PRESSURE: 47995500 -527.216 -72.4473 257.319 -72.4473 -583.954 99.7426 257.319 99.7426 -607.121 GPRESSURE: 47995500 -554.197 -104.485 256.955 85.0893 -539.776 123.467 346.195 -12.1927 -566.673 PRESSAVG: 47995500 28.9295 31.8196 44.1518 31.8196 -60.9497 40.5619 44.1518 40.5619 -8.85356 GPRESSAVG: 47995500 30.3938 31.438 43.3168 32.3188 -61.0607 42.1303 42.0179 38.6919 -10.4865 TIMING: 47995500 CPU: 59672.1, 0.00832304/step Wall: 59672.1, 0.00832304/step, 4.63431 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47995500 1903.7274 10332.3627 6822.1237 74.3084 -67716.5475 -783.2101 0.0000 0.0000 22016.4414 -27350.7939 311.1255 -49367.2353 -27178.9947 310.1349 -572.7640 -553.5485 311187.6755 -13.6246 -13.7178 LDB: ============= START OF LOAD BALANCING ============== 59674.3 LDB: ============== END OF LOAD BALANCING =============== 59674.3 LDB: =============== DONE WITH MIGRATION ================ 59674.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59674.7 LDB: Largest compute 952 load 0.044931 is 15.1% of average load 0.296931 LDB: Average compute 0.010233 is 3.4% of average load 0.296931 LDB: TIME 59674.7 LOAD: AVG 0.296931 MAX 0.320827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59674.7 LOAD: AVG 0.296931 MAX 0.320827 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59674.7 LOAD: AVG 0.296931 MAX 0.31262 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59674.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59674.7 PRESSURE: 47996000 17.1482 121.668 -1.21445 121.668 -93.7288 76.1404 -1.21445 76.1404 112.735 GPRESSURE: 47996000 35.0896 -98.4419 1.72928 -53.6098 -48.7678 222.14 186.751 83.4261 136.238 PRESSAVG: 47996000 25.5372 12.3681 7.54811 12.3681 -13.6367 -62.6955 7.54811 -62.6955 25.3641 GPRESSAVG: 47996000 28.1268 11.4821 7.99685 14.1326 -12.9233 -61.6264 7.33051 -60.9314 24.916 TIMING: 47996000 CPU: 59676.3, 0.00834526/step Wall: 59676.3, 0.00834526/step, 4.64553 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47996000 1799.6333 10398.5336 6857.0651 83.7277 -67924.0284 -649.0895 0.0000 0.0000 21744.9085 -27689.2498 307.2883 -49434.1582 -27521.5654 309.0677 12.0515 40.8532 309346.7188 12.4215 13.3732 PRESSURE: 47996500 128.912 -505.374 -15.9983 -505.374 -205.583 103.99 -15.9983 103.99 -697.603 GPRESSURE: 47996500 226.151 -464.62 -87.3486 -560.932 -312.707 -44.9544 -87.5838 257.301 -638.345 PRESSAVG: 47996500 -24.6033 51.5174 1.82666 51.5174 56.1121 41.2581 1.82666 41.2581 18.2207 GPRESSAVG: 47996500 -23.9886 52.3711 1.00765 49.5827 58.0291 40.6333 1.39221 40.9761 16.9259 TIMING: 47996500 CPU: 59680.4, 0.00830197/step Wall: 59680.4, 0.00830197/step, 4.62028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47996500 1839.6757 10351.0910 6860.4522 80.2587 -67880.1030 -645.9164 0.0000 0.0000 22008.3429 -27386.1987 311.0110 -49394.5416 -27207.8891 310.1209 -258.0912 -241.6332 310873.3127 16.5765 16.9888 PRESSURE: 47997000 -223.558 17.0662 197.075 17.0662 -371.508 -62.0999 197.075 -62.0999 304.588 GPRESSURE: 47997000 -240.235 151.027 91.1158 72.7911 -285.852 -80.2416 110.595 -269.208 229.209 PRESSAVG: 47997000 35.3672 8.15179 18.0742 8.15179 -64.2072 9.38942 18.0742 9.38942 6.72867 GPRESSAVG: 47997000 34.0068 7.95386 16.5303 7.83291 -63.7529 10.1501 21.0549 9.13252 6.91009 TIMING: 47997000 CPU: 59684.6, 0.0083692/step Wall: 59684.6, 0.0083692/step, 4.65653 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47997000 1892.1367 10400.2161 6807.2783 88.5357 -67764.2639 -612.1519 0.0000 0.0000 21930.8494 -27257.3996 309.9159 -49188.2490 -27099.5152 309.8393 -96.8260 -98.9592 311021.6605 -7.3705 -7.6120 LDB: ============= START OF LOAD BALANCING ============== 59687.7 LDB: ============== END OF LOAD BALANCING =============== 59687.7 LDB: =============== DONE WITH MIGRATION ================ 59687.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59688 LDB: Largest compute 754 load 0.042305 is 14.2% of average load 0.296980 LDB: Average compute 0.010246 is 3.4% of average load 0.296980 LDB: TIME 59688 LOAD: AVG 0.29698 MAX 0.321539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59688 LOAD: AVG 0.29698 MAX 0.321539 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59688 LOAD: AVG 0.29698 MAX 0.313236 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59688 LDB: =============== DONE WITH MIGRATION ================ 59688 Info: useSync: 1 useProxySync: 0 PRESSURE: 47997500 273.299 172.12 -61.3236 172.12 722.063 -173.614 -61.3236 -173.614 332.718 GPRESSURE: 47997500 395.92 16.8882 -3.60541 66.7893 771.656 -71.9157 35.971 46.448 197.625 PRESSAVG: 47997500 -64.0164 -30.4493 -19.3504 -30.4493 83.1694 32.7983 -19.3504 32.7983 15.8922 GPRESSAVG: 47997500 -64.0412 -32.0315 -17.7259 -27.7491 82.1132 33.6908 -20.7822 34.239 15.8324 TIMING: 47997500 CPU: 59688.8, 0.00841032/step Wall: 59688.8, 0.00841032/step, 4.67824 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47997500 1855.6628 10246.4820 6921.6364 87.5719 -68057.1625 -513.5799 0.0000 0.0000 21990.0775 -27469.3118 310.7529 -49459.3894 -27301.3609 309.9963 442.6932 455.0670 310272.9414 11.6817 11.3015 PRESSURE: 47998000 -28.3401 -187.438 -2.58778 -187.438 367.754 1.01504 -2.58778 1.01504 3.24598 GPRESSURE: 47998000 107.648 -84.0427 61.4405 -227.48 310.116 76.6366 378.947 -189.479 -46.263 PRESSAVG: 47998000 -38.6679 24.0434 -64.0757 24.0434 67.4006 -21.7322 -64.0757 -21.7322 28.5329 GPRESSAVG: 47998000 -38.5132 23.8504 -64.0676 21.275 67.0721 -21.0826 -67.4988 -22.4982 26.5044 TIMING: 47998000 CPU: 59693, 0.00834422/step Wall: 59693, 0.00834422/step, 4.64032 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47998000 1857.0403 10360.2561 6831.5770 75.6017 -68070.7675 -421.6956 0.0000 0.0000 21939.8163 -27428.1717 310.0426 -49367.9880 -27257.6751 309.1808 114.2200 123.8337 311092.4062 19.0885 18.3544 PRESSURE: 47998500 576.344 24.0407 -410.245 24.0407 -462.068 307.852 -410.245 307.852 128.456 GPRESSURE: 47998500 815.005 -23.1318 -520.324 -57.1194 -422.27 439.727 -433.69 305.753 -47.8088 PRESSAVG: 47998500 -30.0212 -27.4126 -70.8165 -27.4126 37.1095 -14.3838 -70.8165 -14.3838 35.9638 GPRESSAVG: 47998500 -30.0797 -25.4308 -71.2951 -28.1841 37.1933 -15.5678 -70.9613 -14.5173 37.0245 TIMING: 47998500 CPU: 59697.1, 0.00832898/step Wall: 59697.1, 0.00832898/step, 4.63068 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47998500 1851.9251 10399.7775 6871.3931 88.8277 -67856.0593 -562.6684 0.0000 0.0000 21855.3731 -27351.4313 308.8493 -49206.8044 -27183.2181 309.2938 80.9105 114.9754 310801.6374 14.3507 14.7127 LDB: ============= START OF LOAD BALANCING ============== 59701 LDB: ============== END OF LOAD BALANCING =============== 59701 LDB: =============== DONE WITH MIGRATION ================ 59701 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59701.4 LDB: Largest compute 952 load 0.044322 is 14.9% of average load 0.296679 LDB: Average compute 0.010258 is 3.5% of average load 0.296679 LDB: TIME 59701.4 LOAD: AVG 0.296679 MAX 0.318583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59701.4 LOAD: AVG 0.296679 MAX 0.318583 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59701.4 LOAD: AVG 0.296679 MAX 0.312406 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59701.4 LDB: =============== DONE WITH MIGRATION ================ 59701.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47999000 183.27 -340.347 309.871 -340.347 24.4633 -122.655 309.871 -122.655 -131.162 GPRESSURE: 47999000 253.953 -348.132 195.717 -204.846 -29.5867 -231.243 108.115 -107.891 -72.2497 PRESSAVG: 47999000 38.5007 -49.3395 35.2686 -49.3395 -26.7554 -2.02961 35.2686 -2.02961 20.9418 GPRESSAVG: 47999000 39.4908 -49.2328 34.6151 -51.1786 -28.5717 0.110608 37.1895 -3.71793 19.9768 TIMING: 47999000 CPU: 59701.3, 0.00836436/step Wall: 59701.3, 0.00836436/step, 4.64919 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47999000 1891.6947 10182.2511 6880.7926 86.4076 -67730.3773 -495.0441 0.0000 0.0000 22003.5836 -27180.6918 310.9437 -49184.2754 -27011.1534 310.7953 25.5237 50.7054 311527.1164 10.8957 10.2986 PRESSURE: 47999500 233.385 162.448 10.0249 162.448 54.4649 45.2699 10.0249 45.2699 369.552 GPRESSURE: 47999500 250.508 315.111 7.2691 -59.8364 300.722 177.463 145.671 -72.7235 214.828 PRESSAVG: 47999500 70.9043 -21.6826 -7.92038 -21.6826 -55.2308 85.1746 -7.92038 85.1746 12.3821 GPRESSAVG: 47999500 70.8779 -22.4752 -8.47232 -19.431 -56.1281 83.119 -9.49622 85.4205 12.3009 TIMING: 47999500 CPU: 59705.5, 0.00827665/step Wall: 59705.5, 0.00827665/step, 4.59929 hours remaining, 3852.328125 MB of memory in use. ENERGY: 47999500 1864.6698 10421.4281 6885.7333 83.5814 -67828.4523 -583.9138 0.0000 0.0000 22282.9603 -26873.9932 314.8918 -49156.9536 -26703.9244 310.7241 219.1343 255.3527 311403.7307 9.3519 9.0169 WRITING COORDINATES TO DCD FILE AT STEP 48000000 WRITING COORDINATES TO RESTART FILE AT STEP 48000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48000000 592.737 474.113 50.1278 474.113 134.905 211.534 50.1278 211.534 -373.985 GPRESSURE: 48000000 522.046 405.357 27.5094 238.445 221.066 259.533 89.3977 167.459 -347.406 PRESSAVG: 48000000 -29.0027 16.7716 33.9201 16.7716 37.4953 42.2223 33.9201 42.2223 -13.6491 GPRESSAVG: 48000000 -28.083 14.7022 36.4365 16.3321 35.7754 42.0649 33.4557 40.2574 -13.404 TIMING: 48000000 CPU: 59709.6, 0.00836928/step Wall: 59709.6, 0.00836928/step, 4.6496 hours remaining, 3852.328125 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: 48000000 1880.3269 10370.8564 6918.5792 77.9096 -67795.8987 -656.4741 0.0000 0.0000 22089.5094 -27115.1913 312.1580 -49204.7007 -26944.5972 312.1771 117.8857 131.9020 310489.1965 -1.7189 -1.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000000 LDB: ============= START OF LOAD BALANCING ============== 59714.4 LDB: ============== END OF LOAD BALANCING =============== 59714.4 LDB: =============== DONE WITH MIGRATION ================ 59714.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59714.7 LDB: Largest compute 952 load 0.045376 is 15.3% of average load 0.295936 LDB: Average compute 0.010212 is 3.5% of average load 0.295936 LDB: TIME 59714.7 LOAD: AVG 0.295936 MAX 0.315929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59714.7 LOAD: AVG 0.295936 MAX 0.315929 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59714.7 LOAD: AVG 0.295936 MAX 0.311405 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59714.7 LDB: =============== DONE WITH MIGRATION ================ 59714.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48000500 -544.898 214.544 13.2643 214.544 798.963 13.3967 13.2643 13.3967 -333.374 GPRESSURE: 48000500 -533.829 307.008 83.0294 160.683 792.635 -3.23284 71.0914 193.457 -344.172 PRESSAVG: 48000500 -59.6214 -2.19961 8.25357 -2.19961 53.2226 19.5235 8.25357 19.5235 20.947 GPRESSAVG: 48000500 -59.8678 -1.66247 8.49348 -4.29851 52.6883 19.2815 8.30086 21.5216 19.9277 TIMING: 48000500 CPU: 59713.8, 0.00833986/step Wall: 59713.8, 0.00833986/step, 4.6321 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48000500 1864.1692 10359.3667 6861.8619 82.9009 -67677.8123 -589.4301 0.0000 0.0000 21853.1019 -27245.8417 308.8172 -49098.9436 -27069.8310 310.3046 -26.4361 -28.4553 311169.9253 4.8494 4.2494 PRESSURE: 48001000 193.627 -132.057 16.0688 -132.057 -190.474 -4.78246 16.0688 -4.78246 273.766 GPRESSURE: 48001000 100.44 -217.507 149.578 -271.897 -142.29 -58.3096 -42.1228 15.706 346.419 PRESSAVG: 48001000 -51.8934 -54.4849 31.1622 -54.4849 48.8703 37.7249 31.1622 37.7249 -4.64058 GPRESSAVG: 48001000 -53.5706 -54.6956 29.9423 -56.5424 48.0583 36.4535 29.2883 36.8021 -4.43616 TIMING: 48001000 CPU: 59718, 0.00840554/step Wall: 59718, 0.00840554/step, 4.66741 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48001000 1855.8774 10300.5947 6829.5731 79.6492 -68127.4431 -404.7246 0.0000 0.0000 21880.2410 -27586.2323 309.2007 -49466.4733 -27411.3714 310.1376 92.3064 101.5229 309547.3378 -2.5546 -3.3161 PRESSURE: 48001500 -604.855 132.077 18.7813 132.077 66.4954 48.7386 18.7813 48.7386 -0.0945553 GPRESSURE: 48001500 -386.161 130.578 -91.7206 165.435 163.882 -66.2467 182.231 15.4604 -187.979 PRESSAVG: 48001500 -23.4692 -17.9989 72.9979 -17.9989 -30.6186 -37.9947 72.9979 -37.9947 -13.6294 GPRESSAVG: 48001500 -23.135 -21.9111 73.7014 -16.2885 -32.7902 -37.35 73.1289 -37.884 -14.5478 TIMING: 48001500 CPU: 59722.2, 0.00835127/step Wall: 59722.2, 0.00835127/step, 4.63612 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48001500 1836.7967 10240.6466 6879.0722 85.3620 -67760.9385 -650.9551 0.0000 0.0000 21907.2486 -27462.7676 309.5824 -49370.0161 -27294.7502 309.4161 -179.4848 -136.7526 311355.7391 -22.5724 -23.4910 LDB: ============= START OF LOAD BALANCING ============== 59727.7 LDB: ============== END OF LOAD BALANCING =============== 59727.7 LDB: =============== DONE WITH MIGRATION ================ 59727.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59728.1 LDB: Largest compute 754 load 0.040291 is 13.6% of average load 0.296500 LDB: Average compute 0.010222 is 3.4% of average load 0.296500 LDB: TIME 59728.1 LOAD: AVG 0.2965 MAX 0.317432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59728.1 LOAD: AVG 0.2965 MAX 0.317432 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59728.1 LOAD: AVG 0.2965 MAX 0.312439 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59728.1 LDB: =============== DONE WITH MIGRATION ================ 59728.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48002000 -22.0593 -5.84583 -457.592 -5.84583 -179.674 -122.335 -457.592 -122.335 448.707 GPRESSURE: 48002000 -109.768 47.0063 -288.777 -62.7645 83.9867 -97.0857 -688.327 -168.365 371.82 PRESSAVG: 48002000 -22.2323 18.7396 12.4986 18.7396 -3.6714 39.4873 12.4986 39.4873 15.4989 GPRESSAVG: 48002000 -21.6852 21.4237 12.0092 16.58 -4.16203 41.1005 12.8181 37.6116 15.9408 TIMING: 48002000 CPU: 59726.4, 0.00833999/step Wall: 59726.4, 0.00833999/step, 4.6287 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48002000 1847.8398 10395.9452 6842.5819 75.0216 -67590.4433 -774.3221 0.0000 0.0000 22071.9113 -27131.4657 311.9093 -49203.3770 -26961.0258 310.1750 82.3244 115.3463 310996.8046 -3.4683 -3.3021 PRESSURE: 48002500 208.354 79.4724 48.7255 79.4724 -412.87 78.4363 48.7255 78.4363 171.375 GPRESSURE: 48002500 122.172 110.23 -27.9177 240.945 -344.332 155.625 288.745 208.764 209.149 PRESSAVG: 48002500 -26.5558 -5.98225 11.2223 -5.98225 -2.59829 27.4171 11.2223 27.4171 -2.84939 GPRESSAVG: 48002500 -26.3728 -7.71593 11.1711 -5.08039 -1.77666 27.0362 9.48457 24.9386 -3.99411 TIMING: 48002500 CPU: 59730.5, 0.00835549/step Wall: 59730.5, 0.00835549/step, 4.63614 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48002500 1939.3155 10316.6038 6889.6333 80.9791 -67882.8610 -533.2611 0.0000 0.0000 21792.3988 -27397.1916 307.9594 -49189.5904 -27237.5729 310.3142 -11.0472 -4.3370 312577.1475 -10.6678 -10.7145 PRESSURE: 48003000 207.055 58.0346 -81.3664 58.0346 -300.762 -46.1141 -81.3664 -46.1141 334.352 GPRESSURE: 48003000 160.634 194.139 31.2877 301.479 -100.651 -189.5 87.7929 -41.5772 166.604 PRESSAVG: 48003000 -17.4832 -10.4643 38.8772 -10.4643 1.25008 3.11205 38.8772 3.11205 12.3997 GPRESSAVG: 48003000 -19.133 -11.0896 39.2176 -9.32584 0.164647 3.26978 37.3687 5.4783 12.9237 TIMING: 48003000 CPU: 59734.7, 0.00831217/step Wall: 59734.7, 0.00831217/step, 4.61095 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48003000 1917.5371 10259.8010 6784.7042 85.6244 -67699.2181 -677.3583 0.0000 0.0000 21900.7145 -27428.1952 309.4901 -49328.9097 -27263.9599 309.4013 80.2149 75.5293 311987.8939 -1.2778 -2.0149 PRESSURE: 48003500 262.395 157.646 168.662 157.646 -57.5214 163.563 168.662 163.563 556.81 GPRESSURE: 48003500 295.127 236.033 333.008 237.753 27.878 278.525 79.2433 163.953 583.012 PRESSAVG: 48003500 16.4278 -61.6814 20.2197 -61.6814 -57.4278 12.8563 20.2197 12.8563 -2.15919 GPRESSAVG: 48003500 16.8098 -62.0986 18.5908 -60.588 -56.2294 15.0391 19.8762 14.2229 -4.25003 TIMING: 48003500 CPU: 59738.9, 0.00834601/step Wall: 59738.9, 0.00834601/step, 4.62856 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48003500 1860.7878 10437.5003 6841.7976 81.1205 -67964.6473 -531.2667 0.0000 0.0000 21738.9050 -27535.8029 307.2034 -49274.7079 -27359.7211 308.2890 253.8945 302.0055 309366.1122 -14.3864 -14.5565 LDB: ============= START OF LOAD BALANCING ============== 59741.1 LDB: ============== END OF LOAD BALANCING =============== 59741.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59741.1 LDB: ============= START OF LOAD BALANCING ============== 59741.4 LDB: Largest compute 952 load 0.041111 is 13.8% of average load 0.297076 LDB: Average compute 0.010255 is 3.5% of average load 0.297076 LDB: TIME 59741.4 LOAD: AVG 0.297076 MAX 0.318326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59741.4 LOAD: AVG 0.297076 MAX 0.318326 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59741.4 LOAD: AVG 0.297076 MAX 0.313256 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59741.4 LDB: =============== DONE WITH MIGRATION ================ 59741.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48004000 117.242 -62.1491 8.18027 -62.1491 228.747 -347.959 8.18027 -347.959 -79.1586 GPRESSURE: 48004000 128.184 47.3084 -127.692 -233.364 326.303 -264.722 -131.938 -264.438 -129.849 PRESSAVG: 48004000 56.0147 -29.4178 22.4157 -29.4178 -40.5868 25.8628 22.4157 25.8628 -15.3257 GPRESSAVG: 48004000 56.1339 -29.4243 23.5901 -28.7394 -41.198 24.8662 20.7629 26.2509 -13.913 TIMING: 48004000 CPU: 59743.1, 0.00837444/step Wall: 59743.1, 0.00837444/step, 4.64316 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48004000 1884.6140 10437.5038 6853.6810 77.6587 -67884.3539 -633.8931 0.0000 0.0000 22045.1633 -27219.6261 311.5313 -49264.7894 -27050.9812 310.2417 88.9435 108.2125 310461.2690 0.0341 0.3409 PRESSURE: 48004500 166.209 -389.68 359.633 -389.68 172.012 70.6611 359.633 70.6611 283.523 GPRESSURE: 48004500 221.679 -337.033 498.226 -192.867 132.857 50.7718 251.888 68.4502 329.538 PRESSAVG: 48004500 74.7501 -9.42969 -9.5211 -9.42969 -54.5074 26.7486 -9.5211 26.7486 1.46781 GPRESSAVG: 48004500 73.8203 -8.10315 -9.07585 -8.6732 -55.014 25.4369 -11.0372 27.3714 0.2901 TIMING: 48004500 CPU: 59747.2, 0.00828764/step Wall: 59747.2, 0.00828764/step, 4.59388 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48004500 1868.9628 10343.8364 6894.3680 73.2537 -67784.5298 -601.1839 0.0000 0.0000 21939.1364 -27266.1565 310.0330 -49205.2929 -27091.1703 310.2184 207.2481 228.0244 309975.3979 7.2368 6.3655 WRITING COORDINATES TO DCD FILE AT STEP 48005000 WRITING COORDINATES TO RESTART FILE AT STEP 48005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48005000 445.272 111.203 438.505 111.203 -553.621 -113.504 438.505 -113.504 -101.297 GPRESSURE: 48005000 315.685 107.478 418.685 -258.676 -429.464 43.422 243.065 -56.4767 -44.5135 PRESSAVG: 48005000 47.1635 -14.2513 70.9069 -14.2513 -5.78667 41.7547 70.9069 41.7547 -27.2821 GPRESSAVG: 48005000 46.4848 -13.2288 72.4679 -13.5475 -5.95996 41.2087 71.6433 42.4627 -27.4252 TIMING: 48005000 CPU: 59751.4, 0.00839967/step Wall: 59751.4, 0.00839967/step, 4.65482 hours remaining, 3852.328125 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: 48005000 1877.7071 10242.2892 6846.0664 78.8589 -67875.5914 -605.9783 0.0000 0.0000 21985.6602 -27450.9878 310.6905 -49436.6480 -27276.4215 309.5083 -69.8818 -52.7641 310282.9514 4.6982 4.3665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48005000 LDB: ============= START OF LOAD BALANCING ============== 59754.5 LDB: ============== END OF LOAD BALANCING =============== 59754.5 LDB: =============== DONE WITH MIGRATION ================ 59754.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59754.8 LDB: Largest compute 2951 load 0.043173 is 14.6% of average load 0.296422 LDB: Average compute 0.010219 is 3.4% of average load 0.296422 LDB: TIME 59754.8 LOAD: AVG 0.296422 MAX 0.319582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59754.8 LOAD: AVG 0.296422 MAX 0.319582 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59754.8 LOAD: AVG 0.296422 MAX 0.311939 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59754.8 LDB: =============== DONE WITH MIGRATION ================ 59754.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48005500 -438.44 -143.411 272.289 -143.411 -68.9984 -113.176 272.289 -113.176 -48.0365 GPRESSURE: 48005500 -382.541 -39.7174 207.805 -270.019 -39.7866 -54.4594 163.264 -102.911 -153.102 PRESSAVG: 48005500 -30.0954 23.9208 24.1965 23.9208 30.9247 -38.2119 24.1965 -38.2119 -19.4842 GPRESSAVG: 48005500 -31.4271 25.1253 24.9966 18.9068 30.5136 -36.2258 24.5489 -42.6004 -21.2181 TIMING: 48005500 CPU: 59755.6, 0.00832861/step Wall: 59755.6, 0.00832861/step, 4.61428 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48005500 1859.4150 10228.3811 6876.1929 81.8516 -68121.4792 -519.1502 0.0000 0.0000 22027.8094 -27566.9795 311.2861 -49594.7889 -27394.5668 309.8400 -185.1584 -191.8098 310152.7566 -6.2183 -7.3772 PRESSURE: 48006000 -363.519 -158.361 337.858 -158.361 -696.985 -434.144 337.858 -434.144 524.771 GPRESSURE: 48006000 -323.729 -136.911 573.978 -281.297 -676.068 -505.873 129.599 -395.063 467.672 PRESSAVG: 48006000 -38.4998 19.9086 17.945 19.9086 76.9326 -3.8145 17.945 -3.8145 -21.5507 GPRESSAVG: 48006000 -39.5147 19.9192 16.4835 20.24 77.1588 -5.78668 17.122 -2.2063 -20.242 TIMING: 48006000 CPU: 59759.7, 0.00832903/step Wall: 59759.7, 0.00832903/step, 4.61335 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48006000 1879.7464 10509.8836 6836.0199 88.1936 -67798.4844 -654.5742 0.0000 0.0000 21895.6284 -27243.5868 309.4182 -49139.2152 -27067.2090 310.7810 -178.5777 -177.3747 311173.2807 5.6274 5.8007 PRESSURE: 48006500 260.512 -260.691 86.5016 -260.691 530.861 -225.316 86.5016 -225.316 -113.311 GPRESSURE: 48006500 242.136 -223.143 132.946 -332.553 577.482 -447.586 126.434 -14.7479 9.82205 PRESSAVG: 48006500 -56.6187 -0.617411 42.7299 -0.617411 61.0689 2.31539 42.7299 2.31539 -2.06734 GPRESSAVG: 48006500 -54.4306 -1.15765 43.985 -0.0541611 62.0972 4.01803 43.4558 1.27346 -3.6799 TIMING: 48006500 CPU: 59763.9, 0.00833814/step Wall: 59763.9, 0.00833814/step, 4.61724 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48006500 1915.2934 10277.1255 6845.4536 82.6944 -67997.5364 -447.2724 0.0000 0.0000 21965.1447 -27359.0971 310.4006 -49324.2419 -27195.3577 310.3447 226.0207 276.4801 310906.2191 0.7943 1.3289 LDB: ============= START OF LOAD BALANCING ============== 59767.8 LDB: ============== END OF LOAD BALANCING =============== 59767.8 LDB: =============== DONE WITH MIGRATION ================ 59767.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59768.1 LDB: Largest compute 952 load 0.043042 is 14.6% of average load 0.294685 LDB: Average compute 0.010158 is 3.4% of average load 0.294685 LDB: TIME 59768.1 LOAD: AVG 0.294685 MAX 0.315603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59768.1 LOAD: AVG 0.294685 MAX 0.315603 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59768.1 LOAD: AVG 0.294685 MAX 0.310719 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59768.1 LDB: =============== DONE WITH MIGRATION ================ 59768.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48007000 471.344 84.7651 616.737 84.7651 309.504 -28.8831 616.737 -28.8831 -30.3529 GPRESSURE: 48007000 454.809 208.226 565.295 -50.8419 328.481 243.566 518.54 -62.5173 -10.5645 PRESSAVG: 48007000 -44.0739 41.424 62.198 41.424 10.173 -4.15094 62.198 -4.15094 -34.6546 GPRESSAVG: 48007000 -42.2312 42.8868 61.9161 40.7091 10.4386 -3.53113 60.4951 -2.40967 -34.6868 TIMING: 48007000 CPU: 59768, 0.00830717/step Wall: 59768, 0.00830717/step, 4.59894 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48007000 1835.9519 10398.5970 6804.0831 78.5552 -68066.0877 -499.8876 0.0000 0.0000 22097.4104 -27351.3777 312.2697 -49448.7880 -27180.4976 310.2831 250.1651 257.5753 310213.6931 -22.8518 -22.1598 PRESSURE: 48007500 22.3501 -17.6311 6.15991 -17.6311 -78.6135 68.3796 6.15991 68.3796 -381.261 GPRESSURE: 48007500 -49.3786 180.418 75.8437 -84.5239 21.1129 -30.683 57.7826 25.5179 -370.882 PRESSAVG: 48007500 3.11919 -18.8779 7.90623 -18.8779 -1.46615 -6.08522 7.90623 -6.08522 12.0338 GPRESSAVG: 48007500 0.120228 -19.1342 8.26379 -19.4613 -2.70809 -7.39711 9.68975 -9.29941 12.5352 TIMING: 48007500 CPU: 59772.2, 0.00830719/step Wall: 59772.2, 0.00830719/step, 4.5978 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48007500 1901.8573 10272.4779 6880.6114 85.0468 -67766.3728 -526.0651 0.0000 0.0000 21966.2773 -27186.1671 310.4166 -49152.4444 -27012.0131 310.2934 -145.8414 -133.0491 310631.3320 4.5623 3.3158 PRESSURE: 48008000 -444.344 121.14 -168.112 121.14 -356.147 -315.428 -168.112 -315.428 -88.3488 GPRESSURE: 48008000 -392.525 -130.427 -170.126 -43.9685 -137.495 -377.478 -235.021 -29.921 -235.43 PRESSAVG: 48008000 76.0698 -22.4949 47.9875 -22.4949 -21.1602 21.4057 47.9875 21.4057 -11.1785 GPRESSAVG: 48008000 78.6167 -21.5351 46.4996 -24.0115 -19.9657 21.7472 46.117 20.7977 -11.8825 TIMING: 48008000 CPU: 59776.4, 0.00837182/step Wall: 59776.4, 0.00837182/step, 4.63241 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48008000 1901.5645 10395.0024 6823.6751 82.5717 -67732.6928 -693.5728 0.0000 0.0000 22089.9285 -27133.5234 312.1639 -49223.4519 -26956.6559 311.6645 -296.2801 -255.1501 309799.6835 14.5770 15.5895 LDB: ============= START OF LOAD BALANCING ============== 59781.1 LDB: ============== END OF LOAD BALANCING =============== 59781.1 LDB: =============== DONE WITH MIGRATION ================ 59781.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59781.5 LDB: Largest compute 952 load 0.043276 is 14.6% of average load 0.296898 LDB: Average compute 0.010249 is 3.5% of average load 0.296898 LDB: TIME 59781.5 LOAD: AVG 0.296898 MAX 0.318137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59781.5 LOAD: AVG 0.296898 MAX 0.318137 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59781.5 LOAD: AVG 0.296898 MAX 0.31255 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59781.5 LDB: =============== DONE WITH MIGRATION ================ 59781.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48008500 -471.239 401.722 -211.124 401.722 -31.3869 161.172 -211.124 161.172 -558.028 GPRESSURE: 48008500 -296.804 384.813 -153.593 291.319 -101.37 56.5504 7.26319 158.108 -579.78 PRESSAVG: 48008500 -38.1951 -34.3803 -26.2161 -34.3803 35.8577 -44.7059 -26.2161 -44.7059 17.1894 GPRESSAVG: 48008500 -39.2051 -34.7923 -24.8653 -34.2509 34.0842 -45.4021 -26.3898 -46.365 16.5567 TIMING: 48008500 CPU: 59780.6, 0.0084007/step Wall: 59780.6, 0.0084007/step, 4.64722 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48008500 1921.5673 10379.0311 6820.0548 82.5478 -67662.4833 -660.5073 0.0000 0.0000 22124.9691 -26994.8206 312.6591 -49119.7897 -26824.5182 311.4325 -353.5511 -325.9850 309965.1982 4.9507 3.8119 PRESSURE: 48009000 -401.099 78.9048 -229.17 78.9048 -479.118 58.9209 -229.17 58.9209 -383.313 GPRESSURE: 48009000 -354.209 88.5703 -338.73 149.171 -462.188 2.81531 -55.1089 -27.4336 -443.795 PRESSAVG: 48009000 -71.1982 -16.504 14.1393 -16.504 55.6946 22.1412 14.1393 22.1412 -5.78794 GPRESSAVG: 48009000 -71.6389 -15.7856 14.1262 -18.3116 54.5517 21.8883 13.3114 24.0206 -3.79964 TIMING: 48009000 CPU: 59784.7, 0.00829823/step Wall: 59784.7, 0.00829823/step, 4.58938 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48009000 1886.5304 10360.0441 6827.6443 75.9269 -67318.0068 -857.9047 0.0000 0.0000 21903.2796 -27122.4862 309.5263 -49025.7658 -26945.1641 310.8080 -421.1768 -420.0640 312251.8155 -7.0972 -6.9623 PRESSURE: 48009500 444.261 -110.812 -152.393 -110.812 -62.3185 -51.1447 -152.393 -51.1447 52.6709 GPRESSURE: 48009500 341.983 -168.919 -107.079 76.5603 80.2501 -112.142 -99.899 -83.5576 97.2104 PRESSAVG: 48009500 -6.07446 44.2655 40.4853 44.2655 37.1922 1.97391 40.4853 1.97391 -7.46326 GPRESSAVG: 48009500 -5.57695 43.4699 42.8813 45.1569 37.9474 -0.261395 39.9364 1.07999 -5.14697 TIMING: 48009500 CPU: 59788.9, 0.00833552/step Wall: 59788.9, 0.00833552/step, 4.60885 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48009500 1881.6626 10331.5107 6893.5821 91.1416 -67848.7094 -433.8364 0.0000 0.0000 22030.5175 -27054.1313 311.3244 -49084.6487 -26882.0316 311.3190 144.8711 173.1477 310334.3781 7.8848 9.0745 LDB: ============= START OF LOAD BALANCING ============== 59794.5 LDB: ============== END OF LOAD BALANCING =============== 59794.5 LDB: =============== DONE WITH MIGRATION ================ 59794.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59794.8 LDB: Largest compute 754 load 0.042187 is 14.3% of average load 0.295805 LDB: Average compute 0.010203 is 3.4% of average load 0.295805 LDB: TIME 59794.8 LOAD: AVG 0.295805 MAX 0.316176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59794.8 LOAD: AVG 0.295805 MAX 0.316176 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59794.8 LOAD: AVG 0.295805 MAX 0.311602 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59794.8 LDB: =============== DONE WITH MIGRATION ================ 59794.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48010000 WRITING COORDINATES TO RESTART FILE AT STEP 48010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48010000 584.555 98.8134 311.865 98.8134 223.379 66.2386 311.865 66.2386 132.709 GPRESSURE: 48010000 581.59 -88.8216 317.413 155.899 103.187 -83.7616 65.8259 49.8947 219.303 PRESSAVG: 48010000 46.4325 3.90682 26.7949 3.90682 -23.7826 -51.6463 26.7949 -51.6463 4.42124 GPRESSAVG: 48010000 45.3333 2.62432 24.0239 5.75713 -24.0629 -51.4149 24.2166 -51.2962 4.02087 TIMING: 48010000 CPU: 59793.1, 0.00839037/step Wall: 59793.1, 0.00839037/step, 4.63801 hours remaining, 3852.328125 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: 48010000 1893.2476 10498.4252 6840.5111 89.9781 -68141.4687 -355.3741 0.0000 0.0000 21810.2875 -27364.3934 308.2122 -49174.6809 -27203.8786 310.6177 313.5477 301.3597 310315.0589 9.0237 8.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48010000 PRESSURE: 48010500 343.52 141.613 314.218 141.613 553.486 -110.963 314.218 -110.963 183.893 GPRESSURE: 48010500 486.031 18.8486 595.34 171.961 431.188 32.9328 448.595 -124.338 203.19 PRESSAVG: 48010500 74.0503 36.8484 74.8167 36.8484 44.9188 -71.3734 74.8167 -71.3734 7.63203 GPRESSAVG: 48010500 72.5805 37.8757 76.5688 37.4744 44.4995 -68.266 74.4355 -71.9097 5.98021 TIMING: 48010500 CPU: 59797.3, 0.00832889/step Wall: 59797.3, 0.00832889/step, 4.60287 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48010500 1908.6933 10233.9352 6932.0911 86.8657 -67889.7896 -475.8620 0.0000 0.0000 21771.2431 -27432.8232 307.6604 -49204.0663 -27251.9960 309.4797 360.2999 373.4698 310764.6677 42.2004 41.0201 PRESSURE: 48011000 562.273 -22.59 -207.675 -22.59 168.24 113.699 -207.675 113.699 -49.8374 GPRESSURE: 48011000 564.6 -51.075 -90.723 113.132 295.199 47.754 -55.2969 102.736 -93.5579 PRESSAVG: 48011000 -0.416491 60.7094 -41.9243 60.7094 5.11097 28.9913 -41.9243 28.9913 28.6447 GPRESSAVG: 48011000 -1.38584 62.5871 -41.2478 59.6731 7.05391 28.9888 -41.5472 26.1612 27.712 TIMING: 48011000 CPU: 59801.4, 0.00832769/step Wall: 59801.4, 0.00832769/step, 4.60105 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48011000 1939.3134 10303.9309 6848.7369 83.5090 -67791.0068 -518.6124 0.0000 0.0000 21650.0122 -27484.1168 305.9473 -49134.1290 -27315.2176 308.9501 226.8921 255.4138 309832.6474 11.1131 11.1267 PRESSURE: 48011500 -294.352 -136.209 -108.273 -136.209 -401.509 337.372 -108.273 337.372 -437.92 GPRESSURE: 48011500 -366.149 -103.435 -33.524 -233.655 -294.273 296.32 -115.635 245.413 -415.258 PRESSAVG: 48011500 -11.6854 67.9489 -48.6364 67.9489 -6.48453 -24.5152 -48.6364 -24.5152 52.5137 GPRESSAVG: 48011500 -11.7178 67.0727 -49.1656 68.7959 -8.18901 -22.5991 -47.9602 -23.1786 49.717 TIMING: 48011500 CPU: 59805.6, 0.00836497/step Wall: 59805.6, 0.00836497/step, 4.62049 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48011500 1843.6011 10251.3083 6878.2068 90.8013 -67759.2274 -592.7204 0.0000 0.0000 21984.3232 -27303.7071 310.6716 -49288.0303 -27128.8789 310.1358 -377.9270 -358.5602 311017.3089 11.4479 9.9367 LDB: ============= START OF LOAD BALANCING ============== 59807.8 LDB: ============== END OF LOAD BALANCING =============== 59807.8 LDB: =============== DONE WITH MIGRATION ================ 59807.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59808.2 LDB: Largest compute 952 load 0.041693 is 14.1% of average load 0.296152 LDB: Average compute 0.010218 is 3.5% of average load 0.296152 LDB: TIME 59808.2 LOAD: AVG 0.296152 MAX 0.32052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59808.2 LOAD: AVG 0.296152 MAX 0.32052 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59808.2 LOAD: AVG 0.296152 MAX 0.3119 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59808.2 LDB: =============== DONE WITH MIGRATION ================ 59808.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48012000 102.864 -96.092 248.927 -96.092 625.559 24.3284 248.927 24.3284 221.546 GPRESSURE: 48012000 247.011 -170.627 142.939 91.0648 456.988 38.3808 77.9048 12.7291 262.494 PRESSAVG: 48012000 -2.31169 0.0846478 47.9629 0.0846478 31.1814 -43.7637 47.9629 -43.7637 -27.3847 GPRESSAVG: 48012000 -1.67757 -0.482312 44.3072 2.24259 31.2994 -43.5907 46.1083 -44.0355 -26.0463 TIMING: 48012000 CPU: 59809.8, 0.0083677/step Wall: 59809.8, 0.0083677/step, 4.62083 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48012000 1854.9447 10392.2538 6853.4514 82.5058 -68104.2722 -363.2114 0.0000 0.0000 21775.9692 -27508.3587 307.7272 -49284.3279 -27344.8892 310.0894 316.6561 322.1642 310235.5464 0.4950 1.1919 PRESSURE: 48012500 567.424 -13.1307 -95.4358 -13.1307 -373.662 -1.49851 -95.4358 -1.49851 -41.6811 GPRESSURE: 48012500 469.752 33.0985 14.5852 -0.430336 -251.737 -19.7208 -289.416 -34.3929 -39.0428 PRESSAVG: 48012500 19.0532 -29.5964 39.0842 -29.5964 24.5004 -51.7578 39.0842 -51.7578 38.7891 GPRESSAVG: 48012500 16.6921 -28.571 39.3638 -29.9621 24.0202 -50.6176 41.1474 -53.3118 39.132 TIMING: 48012500 CPU: 59814, 0.00833988/step Wall: 59814, 0.00833988/step, 4.60431 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48012500 1861.5171 10439.4650 6831.8293 72.4174 -67728.4324 -694.9640 0.0000 0.0000 22118.7646 -27099.4030 312.5714 -49218.1676 -26924.0531 311.1259 50.6935 59.6574 310378.1734 27.4476 26.6148 PRESSURE: 48013000 -109.088 31.3593 35.8672 31.3593 109.61 -283.844 35.8672 -283.844 329.052 GPRESSURE: 48013000 -252.278 186.954 -45.2902 -166.489 181.903 -370.233 67.1656 22.0394 348.097 PRESSAVG: 48013000 18.6552 28.7338 13.1644 28.7338 -37.466 0.615649 13.1644 0.615649 12.9486 GPRESSAVG: 48013000 19.5982 28.5603 14.5167 28.5746 -38.6348 -0.759307 15.3186 1.28075 12.4513 TIMING: 48013000 CPU: 59818.1, 0.00832197/step Wall: 59818.1, 0.00832197/step, 4.59327 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48013000 1832.1260 10336.2150 6876.1559 91.9905 -67623.9334 -672.3527 0.0000 0.0000 21961.4127 -27198.3860 310.3478 -49159.7988 -27025.3860 311.2418 109.8580 92.5743 311015.6737 -1.9541 -2.1951 LDB: ============= START OF LOAD BALANCING ============== 59821.2 LDB: ============== END OF LOAD BALANCING =============== 59821.2 LDB: =============== DONE WITH MIGRATION ================ 59821.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59821.5 LDB: Largest compute 952 load 0.042722 is 14.4% of average load 0.296938 LDB: Average compute 0.010246 is 3.5% of average load 0.296938 LDB: TIME 59821.5 LOAD: AVG 0.296938 MAX 0.327014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59821.5 LOAD: AVG 0.296938 MAX 0.327014 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59821.5 LOAD: AVG 0.296938 MAX 0.313164 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59821.5 LDB: =============== DONE WITH MIGRATION ================ 59821.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48013500 -115.041 23.0844 138.819 23.0844 116.734 167.831 138.819 167.831 -206.832 GPRESSURE: 48013500 -375.065 88.9556 342.556 -81.4614 243.226 165.147 -149.642 120.332 -24.4849 PRESSAVG: 48013500 -62.9441 39.7672 13.2948 39.7672 64.8644 32.8512 13.2948 32.8512 21.9833 GPRESSAVG: 48013500 -63.6831 36.7526 13.4647 38.7315 66.8857 33.7467 13.0689 32.3968 22.2455 TIMING: 48013500 CPU: 59822.3, 0.00836872/step Wall: 59822.3, 0.00836872/step, 4.61791 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48013500 1833.9490 10334.4312 6912.3958 89.6606 -67668.0710 -676.2963 0.0000 0.0000 22021.6414 -27152.2893 311.1989 -49173.9307 -26982.1794 310.5949 -68.3798 -52.1080 310752.0166 7.9679 8.4827 PRESSURE: 48014000 -391.358 15.5111 -237.345 15.5111 -556.46 -359.546 -237.345 -359.546 -642.969 GPRESSURE: 48014000 -482.371 -72.9756 -166.031 261.681 -306.839 -248.379 -131.547 -239.827 -763.344 PRESSAVG: 48014000 -22.1135 7.89744 69.9694 7.89744 31.2202 -30.2679 69.9694 -30.2679 6.93014 GPRESSAVG: 48014000 -22.1816 7.62916 70.2871 8.89129 32.0715 -29.6862 71.9941 -30.5887 7.72295 TIMING: 48014000 CPU: 59826.5, 0.00833034/step Wall: 59826.5, 0.00833034/step, 4.59557 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48014000 1915.0711 10403.5940 6802.7839 90.3106 -67595.2419 -830.0032 0.0000 0.0000 22047.7372 -27165.7482 311.5677 -49213.4855 -26997.9022 310.9719 -530.2626 -517.5184 310906.0564 5.3456 5.8710 PRESSURE: 48014500 -878.708 49.4948 162.743 49.4948 217.372 -106.887 162.743 -106.887 -27.9806 GPRESSURE: 48014500 -856.577 63.0823 26.7205 68.8194 257.192 -108.687 61.194 -16.276 68.209 PRESSAVG: 48014500 -31.0541 45.1917 31.8315 45.1917 -13.1345 -26.3111 31.8315 -26.3111 6.34719 GPRESSAVG: 48014500 -31.4583 44.4362 33.6171 44.8256 -12.6871 -27.0315 30.7043 -26.1209 6.97204 TIMING: 48014500 CPU: 59830.6, 0.00827034/step Wall: 59830.6, 0.00827034/step, 4.56132 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48014500 1880.1694 10345.7233 6851.9704 78.7116 -67521.0704 -636.0920 0.0000 0.0000 21947.3052 -27053.2824 310.1485 -49000.5877 -26877.6122 311.0863 -229.7723 -177.0587 311709.9737 -12.6138 -12.3911 LDB: ============= START OF LOAD BALANCING ============== 59834.5 LDB: ============== END OF LOAD BALANCING =============== 59834.5 LDB: =============== DONE WITH MIGRATION ================ 59834.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59834.9 LDB: Largest compute 952 load 0.042799 is 14.4% of average load 0.297015 LDB: Average compute 0.010239 is 3.4% of average load 0.297015 LDB: TIME 59834.9 LOAD: AVG 0.297015 MAX 0.32572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59834.9 LOAD: AVG 0.297015 MAX 0.32572 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59834.9 LOAD: AVG 0.297015 MAX 0.313195 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59834.9 LDB: =============== DONE WITH MIGRATION ================ 59834.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48015000 WRITING COORDINATES TO RESTART FILE AT STEP 48015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48015000 221.249 99.4688 100.995 99.4688 303.677 13.9867 100.995 13.9867 451.415 GPRESSURE: 48015000 149.087 -119.459 -69.4552 69.9839 335.137 -59.6197 285.467 -47.9622 555.255 PRESSAVG: 48015000 -49.7565 7.82487 35.4615 7.82487 60.311 -3.34682 35.4615 -3.34682 19.1036 GPRESSAVG: 48015000 -49.6733 8.59759 33.8158 7.96543 59.3842 -3.86368 36.2635 -3.58728 18.8686 TIMING: 48015000 CPU: 59834.8, 0.00841276/step Wall: 59834.8, 0.00841276/step, 4.6387 hours remaining, 3852.328125 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: 48015000 1851.5679 10438.6130 6837.4454 88.9548 -67797.6514 -454.2109 0.0000 0.0000 21698.6914 -27336.5897 306.6352 -49035.2811 -27171.0893 311.0996 325.4471 346.4931 310434.3491 9.8860 9.5265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48015000 PRESSURE: 48015500 217.565 367.018 13.1715 367.018 417.965 345.702 13.1715 345.702 317.02 GPRESSURE: 48015500 285.425 483.155 201.946 326.103 330.92 436.005 -160.595 246.144 355.551 PRESSAVG: 48015500 -8.05946 -54.6034 31.9992 -54.6034 -13.7888 43.1328 31.9992 43.1328 -10.0663 GPRESSAVG: 48015500 -7.29887 -51.9272 34.6316 -54.3864 -13.2811 44.1843 30.7309 44.5506 -9.71268 TIMING: 48015500 CPU: 59839, 0.00834623/step Wall: 59839, 0.00834623/step, 4.60086 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48015500 1876.4099 10168.7950 6820.0472 81.8595 -68201.3406 -276.9484 0.0000 0.0000 21952.2287 -27578.9486 310.2180 -49531.1773 -27416.1244 309.3609 317.5169 323.9653 311496.6492 -10.6382 -10.0975 PRESSURE: 48016000 -127.521 -78.7404 -1.12139 -78.7404 -142.37 218.07 -1.12139 218.07 46.0876 GPRESSURE: 48016000 -109.075 -76.4318 2.5706 -135.358 72.1841 174.655 -117.287 31.5478 -125.919 PRESSAVG: 48016000 -3.96402 -49.3681 -3.94249 -49.3681 -9.0091 -17.7016 -3.94249 -17.7016 9.08629 GPRESSAVG: 48016000 -4.90005 -52.1057 -6.96863 -47.968 -9.05695 -17.2531 -4.15942 -18.0886 10.0456 TIMING: 48016000 CPU: 59843.2, 0.00834453/step Wall: 59843.2, 0.00834453/step, 4.59876 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48016000 1892.5030 10280.4882 6807.3668 75.7663 -67778.2347 -577.1534 0.0000 0.0000 22088.7996 -27210.4643 312.1480 -49299.2638 -27037.3720 309.5618 -74.6011 -54.2699 311938.4921 -1.2956 -1.3038 LDB: ============= START OF LOAD BALANCING ============== 59847.9 LDB: ============== END OF LOAD BALANCING =============== 59847.9 LDB: =============== DONE WITH MIGRATION ================ 59847.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59848.3 LDB: Largest compute 952 load 0.041045 is 13.9% of average load 0.295629 LDB: Average compute 0.010199 is 3.4% of average load 0.295629 LDB: TIME 59848.3 LOAD: AVG 0.295629 MAX 0.324352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59848.3 LOAD: AVG 0.295629 MAX 0.324352 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59848.3 LOAD: AVG 0.295629 MAX 0.311573 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59848.3 LDB: =============== DONE WITH MIGRATION ================ 59848.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48016500 235.595 -164.148 142.621 -164.148 -18.1298 270.106 142.621 270.106 477.542 GPRESSURE: 48016500 250.336 -87.7765 347.834 24.9102 109.982 249.635 126.246 160.408 364.861 PRESSAVG: 48016500 -21.7557 -28.866 55.1977 -28.866 32.4306 -0.289775 55.1977 -0.289775 -11.5242 GPRESSAVG: 48016500 -21.8556 -29.3909 55.1906 -29.7153 30.6855 0.806501 53.7495 0.124317 -10.9486 TIMING: 48016500 CPU: 59847.4, 0.00842477/step Wall: 59847.4, 0.00842477/step, 4.64181 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48016500 1835.6018 10408.7561 6821.9774 81.6658 -67716.1349 -735.3005 0.0000 0.0000 22071.0507 -27232.3836 311.8972 -49303.4343 -27052.1138 311.1868 231.6690 241.7263 311566.6245 -0.2831 -0.7062 PRESSURE: 48017000 718.445 -183.747 361.455 -183.747 306.176 123.439 361.455 123.439 -299.426 GPRESSURE: 48017000 690.507 -142.355 368.155 -3.54346 454.492 285.591 459.825 41.8727 -361.752 PRESSAVG: 48017000 54.7554 -10.7835 -65.4767 -10.7835 -13.2351 22.5372 -65.4767 22.5372 14.9406 GPRESSAVG: 48017000 56.0801 -11.4259 -65.6848 -10.306 -11.9326 22.9093 -61.8369 22.8005 14.6212 TIMING: 48017000 CPU: 59851.6, 0.00837079/step Wall: 59851.6, 0.00837079/step, 4.61091 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48017000 1868.1441 10332.2323 6850.9533 71.5179 -67858.5636 -469.4920 0.0000 0.0000 21873.0915 -27332.1165 309.0997 -49205.2080 -27157.2475 310.9568 241.7315 261.0824 311804.2046 18.8203 19.5896 PRESSURE: 48017500 -41.2057 -233.124 606.604 -233.124 -588.212 -777.586 606.604 -777.586 -331.746 GPRESSURE: 48017500 74.1435 -186.005 639.474 -500.825 -670.262 -834.745 378.468 -671.897 -278.037 PRESSAVG: 48017500 36.7838 -22.0925 46.5271 -22.0925 19.165 -19.7096 46.5271 -19.7096 3.80155 GPRESSAVG: 48017500 38.0359 -21.6969 46.5399 -21.2242 18.0376 -20.4162 47.3501 -17.0235 4.77156 TIMING: 48017500 CPU: 59855.7, 0.00835465/step Wall: 59855.7, 0.00835465/step, 4.60086 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48017500 1916.6539 10340.8605 6789.3524 84.1270 -67807.4273 -530.2228 0.0000 0.0000 21916.0982 -27290.5581 309.7074 -49206.6563 -27117.8968 309.9151 -320.3878 -291.3850 312069.8942 19.9168 20.2817 LDB: ============= START OF LOAD BALANCING ============== 59861.3 LDB: ============== END OF LOAD BALANCING =============== 59861.3 LDB: =============== DONE WITH MIGRATION ================ 59861.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59861.6 LDB: Largest compute 952 load 0.043052 is 14.5% of average load 0.296907 LDB: Average compute 0.010237 is 3.4% of average load 0.296907 LDB: TIME 59861.6 LOAD: AVG 0.296907 MAX 0.331322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59861.6 LOAD: AVG 0.296907 MAX 0.331322 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59861.6 LOAD: AVG 0.296907 MAX 0.313108 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59861.6 LDB: =============== DONE WITH MIGRATION ================ 59861.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48018000 656.044 15.9822 318.058 15.9822 -326.286 -89.2256 318.058 -89.2256 102.974 GPRESSURE: 48018000 501.025 148.015 194.445 29.1336 -219.619 -24.2072 399.013 -93.2309 205.196 PRESSAVG: 48018000 -11.2848 14.4542 7.89783 14.4542 8.35193 26.4643 7.89783 26.4643 -14.4672 GPRESSAVG: 48018000 -10.5113 15.1422 6.52635 11.8144 9.74366 28.2572 6.2647 25.8766 -15.5577 TIMING: 48018000 CPU: 59859.9, 0.00834651/step Wall: 59859.9, 0.00834651/step, 4.59522 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48018000 1819.3292 10410.9206 6860.4564 80.9466 -67840.3967 -599.7154 0.0000 0.0000 22072.5791 -27195.8802 311.9188 -49268.4593 -27021.1831 310.7896 144.2440 162.2008 310855.6760 -5.8000 -5.4418 PRESSURE: 48018500 82.7816 -226.072 212.166 -226.072 214.877 -52.8918 212.166 -52.8918 315.204 GPRESSURE: 48018500 50.3757 -151.317 100.264 -94.5254 227.98 9.67608 253.541 -57.4355 390.421 PRESSAVG: 48018500 -8.5393 6.61863 -11.5715 6.61863 1.42928 29.7809 -11.5715 29.7809 6.21327 GPRESSAVG: 48018500 -7.7987 6.74863 -9.10669 8.32879 -0.399506 30.1277 -10.7144 30.7129 7.35319 TIMING: 48018500 CPU: 59864.1, 0.00834074/step Wall: 59864.1, 0.00834074/step, 4.59088 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48018500 1901.9407 10293.6263 6875.8277 76.0149 -67828.1950 -582.2374 0.0000 0.0000 21959.9922 -27303.0306 310.3277 -49263.0228 -27123.1065 310.5456 204.2875 222.9254 310598.3856 -0.2989 -0.2817 PRESSURE: 48019000 -222.398 -182.758 -51.9452 -182.758 442.288 324.546 -51.9452 324.546 -388.132 GPRESSURE: 48019000 -309.156 -0.802481 -161.695 -332.128 351.052 286.787 63.0284 555.348 -187.75 PRESSAVG: 48019000 -37.4708 40.4526 -47.9411 40.4526 5.41073 47.0558 -47.9411 47.0558 2.15255 GPRESSAVG: 48019000 -36.6564 41.0344 -48.4749 37.9648 6.06137 47.1162 -49.6814 46.4593 2.42018 TIMING: 48019000 CPU: 59868.2, 0.0083214/step Wall: 59868.2, 0.00832141/step, 4.57908 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48019000 1874.3731 10440.4034 6829.6589 91.2351 -67927.3199 -517.3540 0.0000 0.0000 22027.8455 -27181.1580 311.2866 -49209.0035 -27009.9586 310.2399 -56.0805 -48.6181 311069.1649 -9.9692 -9.3916 PRESSURE: 48019500 -12.9319 -63.2944 296.689 -63.2944 308.704 88.4376 296.689 88.4376 -491.577 GPRESSURE: 48019500 -49.1807 -86.3078 369.322 -88.1445 297.162 217.166 96.5504 463.821 -452.748 PRESSAVG: 48019500 -39.2365 101.2 38.254 101.2 15.4312 61.6795 38.254 61.6795 -8.37283 GPRESSAVG: 48019500 -38.2816 98.3463 37.6642 99.8616 14.5437 58.6662 38.647 62.5298 -8.94902 TIMING: 48019500 CPU: 59872.4, 0.00835127/step Wall: 59872.4, 0.00835127/step, 4.59436 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48019500 1903.6397 10447.5223 6824.4378 86.5984 -68139.8357 -375.1667 0.0000 0.0000 21745.7674 -27507.0369 307.3004 -49252.8042 -27337.3288 309.7153 -65.2684 -68.2553 311039.0756 -10.7261 -10.8957 LDB: ============= START OF LOAD BALANCING ============== 59874.6 LDB: ============== END OF LOAD BALANCING =============== 59874.6 LDB: =============== DONE WITH MIGRATION ================ 59874.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59875 LDB: Largest compute 952 load 0.039994 is 13.5% of average load 0.296082 LDB: Average compute 0.010210 is 3.4% of average load 0.296082 LDB: TIME 59875 LOAD: AVG 0.296082 MAX 0.316418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59875 LOAD: AVG 0.296082 MAX 0.316418 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59875 LOAD: AVG 0.296082 MAX 0.31231 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59875 LDB: =============== DONE WITH MIGRATION ================ 59875 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48020000 WRITING COORDINATES TO RESTART FILE AT STEP 48020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48020000 -285.035 336.818 56.6064 336.818 -564.864 330.423 56.6064 330.423 -35.1615 GPRESSURE: 48020000 -318.468 231.636 -84.6146 317.249 -388.798 230.051 83.7731 110.967 -125.157 PRESSAVG: 48020000 -19.3027 56.6494 -47.717 56.6494 -12.0618 33.2612 -47.717 33.2612 -3.74786 GPRESSAVG: 48020000 -20.6173 58.0615 -47.77 55.8005 -10.1538 37.302 -47.0995 32.4719 -4.60123 TIMING: 48020000 CPU: 59876.6, 0.00839107/step Wall: 59876.6, 0.00839107/step, 4.61509 hours remaining, 3852.328125 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: 48020000 1862.5207 10302.8533 6777.1789 68.5231 -67982.8499 -549.8760 0.0000 0.0000 21578.1708 -27943.4791 304.9320 -49521.6499 -27774.1705 307.4143 -295.0203 -277.4743 311355.8922 -11.7041 -11.7908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48020000 PRESSURE: 48020500 -203.322 117.495 -115.098 117.495 -278.125 87.4287 -115.098 87.4287 -80.8846 GPRESSURE: 48020500 -74.8027 -10.6678 -262.309 37.692 -270.724 -26.2402 -146.73 76.6055 -108.419 PRESSAVG: 48020500 51.6923 45.0027 -67.1258 45.0027 -53.8816 17.8573 -67.1258 17.8573 5.88305 GPRESSAVG: 48020500 50.3879 46.2505 -65.9761 45.168 -53.4725 16.5682 -67.0404 17.5945 5.96315 TIMING: 48020500 CPU: 59880.8, 0.00836688/step Wall: 59880.8, 0.00836688/step, 4.60062 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48020500 1870.5584 10311.2266 6822.5158 77.3509 -68019.2018 -667.2422 0.0000 0.0000 22036.9391 -27567.8532 311.4151 -49604.7923 -27392.8397 307.9200 -187.4440 -151.3153 310264.3402 1.2312 0.9595 PRESSURE: 48021000 -159.909 -78.0397 181.971 -78.0397 -239.933 -1.93671 181.971 -1.93671 -306.567 GPRESSURE: 48021000 -164.554 -52.0782 300.843 -115.806 -238.171 -9.25162 297.779 8.7688 -296.017 PRESSAVG: 48021000 -54.0195 -32.6974 -28.6601 -32.6974 19.7711 7.55998 -28.6601 7.55998 -24.2366 GPRESSAVG: 48021000 -54.505 -34.5254 -25.2452 -31.4594 18.1591 7.03921 -29.12 7.13114 -23.4231 TIMING: 48021000 CPU: 59885, 0.00837471/step Wall: 59885, 0.00837471/step, 4.60376 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48021000 1887.2516 10209.9193 6860.9807 75.5974 -67974.8865 -647.7616 0.0000 0.0000 21949.4835 -27639.4156 310.1792 -49588.8991 -27456.3958 309.1016 -235.4695 -232.9138 310475.0032 -19.4950 -19.9230 LDB: ============= START OF LOAD BALANCING ============== 59888 LDB: ============== END OF LOAD BALANCING =============== 59888 LDB: =============== DONE WITH MIGRATION ================ 59888.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59888.4 LDB: Largest compute 754 load 0.041571 is 14.0% of average load 0.297919 LDB: Average compute 0.010280 is 3.5% of average load 0.297919 LDB: TIME 59888.4 LOAD: AVG 0.297919 MAX 0.319546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59888.4 LOAD: AVG 0.297919 MAX 0.319546 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59888.4 LOAD: AVG 0.297919 MAX 0.314018 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59888.4 LDB: =============== DONE WITH MIGRATION ================ 59888.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48021500 117.236 56.8891 -71.0954 56.8891 476.75 58.5288 -71.0954 58.5288 535.312 GPRESSURE: 48021500 230.457 77.1837 72.8366 86.8932 340.055 57.8363 45.1975 -95.6185 575.107 PRESSAVG: 48021500 -25.0732 -43.2923 -4.82642 -43.2923 21.8785 34.9298 -4.82642 34.9298 25.3557 GPRESSAVG: 48021500 -23.3392 -44.4075 -5.41397 -42.8308 22.1887 34.0412 -5.23692 35.2112 24.5996 TIMING: 48021500 CPU: 59889.2, 0.00841635/step Wall: 59889.2, 0.00841635/step, 4.62549 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48021500 1918.6475 10413.1892 6837.3828 81.7502 -68094.9399 -489.7097 0.0000 0.0000 21943.9078 -27389.7721 310.1004 -49333.6799 -27218.4912 308.7455 376.4327 381.8731 309774.4160 7.3870 7.8164 PRESSURE: 48022000 223.07 -72.1695 -31.2483 -72.1695 313.134 60.47 -31.2483 60.47 -296.102 GPRESSURE: 48022000 260.16 -30.3034 -38.2261 -186.217 183.526 124.027 -24.5625 283.397 -205.834 PRESSAVG: 48022000 27.5261 -62.9542 -73.1467 -62.9542 -6.36224 72.3121 -73.1467 72.3121 -7.12416 GPRESSAVG: 48022000 28.0424 -63.2174 -71.9798 -63.4651 -4.56248 74.6893 -72.4018 72.831 -9.17695 TIMING: 48022000 CPU: 59893.4, 0.00834111/step Wall: 59893.4, 0.00834112/step, 4.58298 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48022000 1846.9095 10343.8569 6846.4283 89.7594 -67967.1164 -569.2091 0.0000 0.0000 21990.8771 -27418.4942 310.7642 -49409.3713 -27250.9789 310.2878 80.0339 79.2839 310083.9875 4.6799 4.7677 PRESSURE: 48022500 -77.5981 -276.237 407.25 -276.237 173.717 165.412 407.25 165.412 -543.072 GPRESSURE: 48022500 -63.1775 -281.182 245.56 -319.733 117.049 298.736 268.229 -56.0292 -494.651 PRESSAVG: 48022500 -38.3224 -41.8995 32.6513 -41.8995 41.7611 37.4276 32.6513 37.4276 -18.8226 GPRESSAVG: 48022500 -37.1415 -41.5791 32.7216 -41.6314 41.722 36.9893 30.1554 37.3075 -18.7067 TIMING: 48022500 CPU: 59897.5, 0.00832285/step Wall: 59897.5, 0.00832285/step, 4.57179 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48022500 1864.9922 10413.0327 6861.5257 87.2056 -67906.0183 -624.2996 0.0000 0.0000 21804.7052 -27498.8566 308.1333 -49303.5618 -27338.0216 309.6948 -148.9841 -146.9265 312235.6753 -5.1280 -4.7087 LDB: ============= START OF LOAD BALANCING ============== 59901.4 LDB: ============== END OF LOAD BALANCING =============== 59901.4 LDB: =============== DONE WITH MIGRATION ================ 59901.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59901.7 LDB: Largest compute 952 load 0.045514 is 15.4% of average load 0.295515 LDB: Average compute 0.010173 is 3.4% of average load 0.295515 LDB: TIME 59901.7 LOAD: AVG 0.295515 MAX 0.321664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59901.8 LOAD: AVG 0.295515 MAX 0.321664 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59901.8 LOAD: AVG 0.295515 MAX 0.311651 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59901.8 LDB: =============== DONE WITH MIGRATION ================ 59901.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48023000 32.7659 -56.7798 329.911 -56.7798 266.702 -313.574 329.911 -313.574 826.616 GPRESSURE: 48023000 108.924 -50.2837 364.689 -87.4153 335.185 -305.209 164.945 -343.968 708.479 PRESSAVG: 48023000 -25.1939 -46.8898 16.1285 -46.8898 -26.6809 -5.38963 16.1285 -5.38963 7.33887 GPRESSAVG: 48023000 -25.3898 -44.7407 17.4413 -47.8857 -27.3728 -5.57344 14.0269 -5.09694 9.50233 TIMING: 48023000 CPU: 59901.7, 0.00831354/step Wall: 59901.7, 0.00831354/step, 4.56552 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48023000 1809.9283 10439.2510 6906.0830 72.5652 -67897.1351 -430.4940 0.0000 0.0000 21841.3615 -27258.4400 308.6513 -49099.8015 -27096.2820 310.3013 375.3611 384.1960 311828.8121 -14.8453 -14.4201 PRESSURE: 48023500 -141.149 -68.1316 -52.885 -68.1316 434.187 -48.9813 -52.885 -48.9813 457.412 GPRESSURE: 48023500 -35.826 -26.3014 3.15332 -68.2599 483.215 150.719 -96.1545 -7.68457 331.446 PRESSAVG: 48023500 -18.0429 4.52112 -22.2451 4.52112 12.7658 14.6061 -22.2451 14.6061 21.8164 GPRESSAVG: 48023500 -17.4171 3.55075 -23.8618 5.62919 12.7225 14.2599 -22.1205 12.9237 21.5025 TIMING: 48023500 CPU: 59905.8, 0.00833026/step Wall: 59905.8, 0.00833026/step, 4.57355 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48023500 1870.1064 10229.6871 6796.2187 77.3425 -67873.0465 -467.6866 0.0000 0.0000 21961.6664 -27405.7120 310.3514 -49367.3784 -27237.1420 309.2696 250.1499 259.6115 311457.5401 5.5131 5.6026 PRESSURE: 48024000 104.161 166.753 299.164 166.753 -159.962 152.216 299.164 152.216 445.21 GPRESSURE: 48024000 167.151 44.8363 204.872 257.342 -89.4813 80.1474 276.557 -66.4459 358.241 PRESSAVG: 48024000 -6.82618 25.1518 19.1945 25.1518 7.60778 4.80811 19.1945 4.80811 -1.98817 GPRESSAVG: 48024000 -5.33374 24.7584 19.2375 25.6571 8.86946 3.37266 20.4223 6.57906 -2.58085 TIMING: 48024000 CPU: 59910, 0.00832147/step Wall: 59910, 0.00832147/step, 4.56756 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48024000 1847.6001 10267.2592 6849.0508 74.0371 -67756.3608 -427.3168 0.0000 0.0000 22010.7138 -27135.0166 311.0445 -49145.7304 -26964.7869 309.3359 129.8028 145.3037 312683.7473 -0.4022 0.3183 LDB: ============= START OF LOAD BALANCING ============== 59914.7 LDB: ============== END OF LOAD BALANCING =============== 59914.7 LDB: =============== DONE WITH MIGRATION ================ 59914.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59915.1 LDB: Largest compute 754 load 0.041513 is 14.1% of average load 0.294773 LDB: Average compute 0.010168 is 3.4% of average load 0.294773 LDB: TIME 59915.1 LOAD: AVG 0.294773 MAX 0.316903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59915.1 LOAD: AVG 0.294773 MAX 0.316903 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59915.1 LOAD: AVG 0.294773 MAX 0.310533 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59915.1 LDB: =============== DONE WITH MIGRATION ================ 59915.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48024500 -482.294 -259.387 -191.114 -259.387 -539.978 -21.812 -191.114 -21.812 -349.123 GPRESSURE: 48024500 -386.212 -89.4487 -242.116 -371.262 -481.245 -98.2032 -68.5143 71.0345 -364.5 PRESSAVG: 48024500 -4.12737 35.8581 -14.856 35.8581 -1.76985 73.627 -14.856 73.627 18.3724 GPRESSAVG: 48024500 -4.57087 36.5562 -17.1449 33.9438 -1.95643 72.8093 -15.6407 74.8676 17.7734 TIMING: 48024500 CPU: 59914.2, 0.00835395/step Wall: 59914.2, 0.00835395/step, 4.58423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48024500 1946.2602 10337.3020 6852.7217 85.7310 -67483.0983 -706.4246 0.0000 0.0000 22085.4597 -26882.0484 312.1008 -48967.5080 -26707.8283 311.8355 -457.1315 -410.6521 313996.4334 4.1584 3.7487 PRESSURE: 48025000 102.963 -233.789 -157.489 -233.789 386.138 156.734 -157.489 156.734 385.558 GPRESSURE: 48025000 172.964 -301.807 -112.696 -155.794 245.099 106.046 -127.924 142.238 471.629 PRESSAVG: 48025000 -38.3243 4.23027 1.74143 4.23027 -27.4985 6.14049 1.74143 6.14049 -14.272 GPRESSAVG: 48025000 -37.6435 3.34284 1.56207 1.6146 -29.3416 8.22175 3.3573 6.30633 -13.9166 TIMING: 48025000 CPU: 59918.3, 0.00825529/step Wall: 59918.3, 0.00825529/step, 4.52894 hours remaining, 3852.328125 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: 48025000 1831.4590 10308.3780 6806.9650 89.2309 -67801.3417 -405.6008 0.0000 0.0000 22062.8126 -27108.0970 311.7807 -49170.9096 -26935.8390 310.9381 291.5529 296.5636 313036.7079 -26.6983 -26.9672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48025000 WRITING COORDINATES TO DCD FILE AT STEP 48025000 WRITING COORDINATES TO RESTART FILE AT STEP 48025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48025500 93.9949 -97.4324 -210.896 -97.4324 497.099 516.424 -210.896 516.424 614.4 GPRESSURE: 48025500 242.278 -80.5614 -246.105 19.1354 480.065 677.996 -131.911 363.758 581.513 PRESSAVG: 48025500 48.988 34.8675 21.0246 34.8675 13.9891 39.402 21.0246 39.402 15.7599 GPRESSAVG: 48025500 50.3809 34.0756 22.2072 36.8233 13.153 40.2632 20.3716 36.4249 14.2451 TIMING: 48025500 CPU: 59922.5, 0.00847066/step Wall: 59922.5, 0.00847066/step, 4.64592 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48025500 1830.5194 10390.2005 6801.5785 73.9041 -68008.4469 -359.4118 0.0000 0.0000 22052.3057 -27219.3505 311.6323 -49271.6561 -27045.8696 310.6699 401.8313 434.6185 310976.9527 26.2457 25.9263 LDB: ============= START OF LOAD BALANCING ============== 59928.1 LDB: ============== END OF LOAD BALANCING =============== 59928.1 LDB: =============== DONE WITH MIGRATION ================ 59928.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59928.5 LDB: Largest compute 952 load 0.045086 is 15.2% of average load 0.296652 LDB: Average compute 0.010230 is 3.4% of average load 0.296652 LDB: TIME 59928.5 LOAD: AVG 0.296652 MAX 0.322941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59928.5 LOAD: AVG 0.296652 MAX 0.322941 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59928.5 LOAD: AVG 0.296652 MAX 0.312743 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59928.5 LDB: =============== DONE WITH MIGRATION ================ 59928.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48026000 590.87 156.565 217.369 156.565 -559.853 -105.776 217.369 -105.776 579.03 GPRESSURE: 48026000 526.7 292.689 116.647 126.86 -350.687 -145.042 305.156 75.5589 492.833 PRESSAVG: 48026000 6.08494 52.7241 8.87047 52.7241 56.3051 41.1239 8.87047 41.1239 38.6015 GPRESSAVG: 48026000 5.59207 51.4314 8.46387 51.4594 57.3116 40.8641 9.56623 41.0687 38.4479 TIMING: 48026000 CPU: 59926.7, 0.00836715/step Wall: 59926.7, 0.00836715/step, 4.58799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48026000 1897.2600 10329.4930 6810.2325 79.3968 -67875.5366 -451.4403 0.0000 0.0000 22005.5028 -27205.0919 310.9709 -49210.5947 -27034.0356 310.4430 203.3487 222.9484 310898.7634 33.6638 33.7839 PRESSURE: 48026500 -330.028 -72.1148 19.8063 -72.1148 -115.215 123.855 19.8063 123.855 176.334 GPRESSURE: 48026500 -275.412 -162.082 -186.097 -255.796 -95.0252 75.836 100.806 31.9044 190.92 PRESSAVG: 48026500 -6.57953 10.1079 20.5653 10.1079 -32.7478 49.2106 20.5653 49.2106 8.84195 GPRESSAVG: 48026500 -5.98529 11.3736 19.6261 10.0581 -32.1185 49.7277 19.2068 49.4001 8.84635 TIMING: 48026500 CPU: 59930.9, 0.00832353/step Wall: 59930.9, 0.00832353/step, 4.56291 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48026500 1881.5744 10452.0510 6833.5269 96.9282 -67851.5754 -652.7834 0.0000 0.0000 21973.3762 -27266.9022 310.5169 -49240.2784 -27097.6976 310.5250 -89.6365 -59.8392 311140.5536 -10.1618 -9.7525 PRESSURE: 48027000 350.995 286.819 -229.315 286.819 426.462 184.119 -229.315 184.119 431.239 GPRESSURE: 48027000 319.695 138.24 -191.197 288.603 462.563 127.71 -356.757 47.3554 512.919 PRESSAVG: 48027000 -46.4647 65.528 -17.8284 65.528 70.1353 50.3194 -17.8284 50.3194 21.0979 GPRESSAVG: 48027000 -46.854 65.4581 -18.7349 65.311 70.9971 51.5975 -18.0749 49.185 21.731 TIMING: 48027000 CPU: 59935, 0.00831026/step Wall: 59935, 0.00831026/step, 4.55448 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48027000 1845.2847 10362.4749 6840.2143 79.2017 -67823.5077 -487.0201 0.0000 0.0000 21941.7258 -27241.6264 310.0696 -49183.3522 -27073.2573 311.1594 402.8984 431.7256 311086.2451 14.9228 15.2913 PRESSURE: 48027500 -363.922 134.19 -173.098 134.19 555.733 -536.391 -173.098 -536.391 47.5736 GPRESSURE: 48027500 -286.143 211.523 -14.8658 74.3254 507.169 -586.769 -143.312 -360.267 60.9487 PRESSAVG: 48027500 -34.7063 -6.74297 -73.7711 -6.74297 55.0867 -31.6458 -73.7711 -31.6458 -4.82946 GPRESSAVG: 48027500 -35.9209 -6.83737 -72.3933 -6.94451 53.8375 -30.563 -74.3309 -31.7042 -3.80049 TIMING: 48027500 CPU: 59939.2, 0.00825675/step Wall: 59939.2, 0.00825675/step, 4.52401 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48027500 1861.8321 10405.9329 6834.3674 85.9172 -67941.0750 -380.1076 0.0000 0.0000 21978.9598 -27154.1732 310.5958 -49133.1330 -26972.4687 309.8843 79.7949 93.9913 312125.4407 5.1837 4.7054 LDB: ============= START OF LOAD BALANCING ============== 59941.4 LDB: ============== END OF LOAD BALANCING =============== 59941.4 LDB: =============== DONE WITH MIGRATION ================ 59941.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59941.7 LDB: Largest compute 952 load 0.043085 is 14.6% of average load 0.295571 LDB: Average compute 0.010165 is 3.4% of average load 0.295571 LDB: TIME 59941.7 LOAD: AVG 0.295571 MAX 0.325203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59941.7 LOAD: AVG 0.295571 MAX 0.325203 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59941.7 LOAD: AVG 0.295571 MAX 0.311684 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59941.7 LDB: =============== DONE WITH MIGRATION ================ 59941.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48028000 202.43 -136.648 -310.461 -136.648 276.106 171.943 -310.461 171.943 -177.171 GPRESSURE: 48028000 50.3177 -131.098 -233.799 -366.94 558.363 389.284 -360.265 89.5716 -258.241 PRESSAVG: 48028000 -38.424 14.2632 -71.2053 14.2632 83.4212 40.0478 -71.2053 40.0478 -51.0178 GPRESSAVG: 48028000 -35.3436 12.4178 -71.6885 15.6976 84.057 39.2926 -74.0677 41.6859 -52.6396 TIMING: 48028000 CPU: 59943.4, 0.00836463/step Wall: 59943.4, 0.00836463/step, 4.58196 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48028000 1838.4542 10395.2733 6857.4862 80.7528 -67793.1849 -686.6186 0.0000 0.0000 21917.8110 -27390.0260 309.7317 -49307.8370 -27226.1718 310.0248 100.4552 116.8130 311410.8669 -2.0068 -1.3087 PRESSURE: 48028500 -38.6962 562.849 -300.181 562.849 274.18 330.62 -300.181 330.62 20.3008 GPRESSURE: 48028500 145.386 589.072 -437.74 351.243 217.321 335.427 -309.926 63.7717 -32.5664 PRESSAVG: 48028500 -9.87687 1.7112 6.17316 1.7112 76.1556 31.0139 6.17316 31.0139 18.3746 GPRESSAVG: 48028500 -9.03589 1.44304 5.97774 0.230346 76.441 30.6916 7.0717 28.7492 20.3867 TIMING: 48028500 CPU: 59947.5, 0.00835692/step Wall: 59947.5, 0.00835692/step, 4.57657 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48028500 1911.1025 10353.7781 6809.2093 73.9249 -67836.1845 -585.2587 0.0000 0.0000 22066.7303 -27206.6980 311.8361 -49273.4283 -27037.9475 309.9439 85.2615 110.0470 310110.9242 28.2178 29.2639 PRESSURE: 48029000 298.767 -67.593 -169.471 -67.593 -145.701 434.954 -169.471 434.954 -34.2603 GPRESSURE: 48029000 241.655 99.9854 -86.267 -146.975 -82.8954 347.333 -275.473 163.388 -76.5084 PRESSAVG: 48029000 -49.1194 -9.44875 -26.8337 -9.44875 35.2818 30.8268 -26.8337 30.8268 5.22176 GPRESSAVG: 48029000 -49.1192 -9.92324 -26.4307 -8.10866 37.728 30.6887 -29.245 31.5185 5.61317 TIMING: 48029000 CPU: 59951.7, 0.00838394/step Wall: 59951.7, 0.00838395/step, 4.59021 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48029000 1843.9234 10390.5341 6844.6198 76.0714 -67954.5466 -470.9044 0.0000 0.0000 21849.1124 -27421.1899 308.7608 -49270.3023 -27234.9921 310.2287 39.6017 27.4171 311856.9797 -2.8719 -1.9260 LDB: ============= START OF LOAD BALANCING ============== 59954.8 LDB: ============== END OF LOAD BALANCING =============== 59954.8 LDB: =============== DONE WITH MIGRATION ================ 59954.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59955.1 LDB: Largest compute 952 load 0.042743 is 14.4% of average load 0.296774 LDB: Average compute 0.010227 is 3.4% of average load 0.296774 LDB: TIME 59955.1 LOAD: AVG 0.296774 MAX 0.323136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59955.1 LOAD: AVG 0.296774 MAX 0.323136 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59955.1 LOAD: AVG 0.296774 MAX 0.312857 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59955.2 LDB: =============== DONE WITH MIGRATION ================ 59955.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48029500 -161.004 -43.9735 27.0889 -43.9735 -637.956 186.724 27.0889 186.724 -410.202 GPRESSURE: 48029500 -129.721 243.362 -94.7479 79.3056 -595.884 203.685 293.975 -53.2526 -356.976 PRESSAVG: 48029500 -11.4938 0.110436 -36.6978 0.110436 -11.8939 -60.2942 -36.6978 -60.2942 9.32939 GPRESSAVG: 48029500 -12.0855 -0.0772183 -37.2966 0.0532909 -13.1295 -60.2494 -35.3606 -59.4135 8.8527 TIMING: 48029500 CPU: 59955.9, 0.00835947/step Wall: 59955.9, 0.00835947/step, 4.57565 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48029500 1863.8517 10191.8091 6813.1873 72.9386 -67597.6708 -730.3340 0.0000 0.0000 22036.0441 -27350.1741 311.4025 -49386.2182 -27177.6937 309.4580 -403.0541 -360.8602 311075.2977 -4.6861 -5.4541 WRITING COORDINATES TO DCD FILE AT STEP 48030000 WRITING COORDINATES TO RESTART FILE AT STEP 48030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48030000 -263.833 411.093 419.205 411.093 -324.23 253.309 419.205 253.309 -91.4757 GPRESSURE: 48030000 -163.757 500.204 467.547 262.16 -463.707 439.331 319.971 92.6567 77.2243 PRESSAVG: 48030000 7.6342 37.8622 -15.9414 37.8622 15.561 22.2833 -15.9414 22.2833 -0.247676 GPRESSAVG: 48030000 6.38537 39.7667 -15.3951 37.2706 15.5086 22.62 -16.2202 21.6874 1.34804 TIMING: 48030000 CPU: 59960.1, 0.00829346/step Wall: 59960.1, 0.00829347/step, 4.53837 hours remaining, 3852.328125 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: 48030000 1865.6642 10310.3774 6828.9835 81.9333 -67835.8450 -401.6752 0.0000 0.0000 21806.9523 -27343.6095 308.1651 -49150.5618 -27179.4147 309.4579 -226.5128 -183.4130 312549.3603 7.6492 7.7473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48030000 PRESSURE: 48030500 392.905 -250.213 52.8419 -250.213 249.749 250.704 52.8419 250.704 45.6415 GPRESSURE: 48030500 381.545 -288.933 93.8353 -307.718 303.538 460.187 92.4325 137.06 50.8897 PRESSAVG: 48030500 14.0715 15.8779 -13.6287 15.8779 34.3032 -60.1539 -13.6287 -60.1539 9.78792 GPRESSAVG: 48030500 11.8914 16.1429 -14.1145 15.818 35.0534 -61.785 -15.3965 -60.9685 8.62121 TIMING: 48030500 CPU: 59964.2, 0.00827806/step Wall: 59964.2, 0.00827806/step, 4.52879 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48030500 1907.6217 10330.0414 6836.4168 78.9623 -67599.7667 -656.0112 0.0000 0.0000 21898.9502 -27203.7855 309.4651 -49102.7357 -27038.0808 309.5423 229.4319 245.3243 311938.1100 19.3875 18.5220 LDB: ============= START OF LOAD BALANCING ============== 59968.1 LDB: ============== END OF LOAD BALANCING =============== 59968.1 LDB: =============== DONE WITH MIGRATION ================ 59968.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59968.4 LDB: Largest compute 127 load 0.042288 is 14.3% of average load 0.296310 LDB: Average compute 0.010216 is 3.4% of average load 0.296310 LDB: TIME 59968.4 LOAD: AVG 0.29631 MAX 0.313719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59968.4 LOAD: AVG 0.29631 MAX 0.313719 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59968.4 LOAD: AVG 0.29631 MAX 0.312497 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59968.4 LDB: =============== DONE WITH MIGRATION ================ 59968.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48031000 -43.0276 -381.625 -20.3137 -381.625 -242.075 316.214 -20.3137 316.214 -439.519 GPRESSURE: 48031000 2.43473 -493.151 -55.8281 -16.1996 -195.844 315.614 -162.581 261.583 -476.025 PRESSAVG: 48031000 45.3228 -64.0333 -53.7333 -64.0333 -2.84644 -28.0028 -53.7333 -28.0028 -25.7076 GPRESSAVG: 48031000 46.7141 -64.3588 -54.5152 -62.7903 -2.15406 -29.3756 -53.8022 -26.0725 -26.899 TIMING: 48031000 CPU: 59968.4, 0.00835908/step Wall: 59968.4, 0.00835909/step, 4.57196 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48031000 1777.7735 10448.7091 6818.9164 92.8204 -67484.6257 -807.9462 0.0000 0.0000 21843.9560 -27310.3966 308.6880 -49154.3526 -27149.2013 309.7499 -241.5405 -223.1448 313396.3729 5.5896 5.8870 PRESSURE: 48031500 -314.233 276.25 120.921 276.25 -200.734 104.527 120.921 104.527 237.307 GPRESSURE: 48031500 -122.693 534.378 71.5304 93.012 -311.552 134.367 205.676 296.493 265.429 PRESSAVG: 48031500 -42.1822 28.2958 -35.6946 28.2958 78.1481 16.7565 -35.6946 16.7565 6.17525 GPRESSAVG: 48031500 -39.7086 28.8847 -35.7837 25.922 78.2503 17.4616 -33.5107 13.7943 6.79233 TIMING: 48031500 CPU: 59972.6, 0.00837204/step Wall: 59972.6, 0.00837204/step, 4.57788 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48031500 1810.4086 10366.8107 6833.8896 72.7388 -67788.0800 -636.4554 0.0000 0.0000 21791.3184 -27549.3693 307.9441 -49340.6878 -27382.1919 309.1841 -92.5534 -56.2718 311415.8866 14.0470 15.1113 PRESSURE: 48032000 738.203 249.225 130.035 249.225 71.8226 12.789 130.035 12.789 -13.7001 GPRESSURE: 48032000 761.54 289.673 290.219 277.222 123.881 76.0845 -177.065 22.1962 -104.844 PRESSAVG: 48032000 -4.69761 47.3938 13.5583 47.3938 -1.0397 7.17657 13.5583 7.17657 -9.27229 GPRESSAVG: 48032000 -4.2395 45.3743 13.4727 48.3239 -2.03197 8.59144 12.2373 8.41754 -7.66804 TIMING: 48032000 CPU: 59976.7, 0.00835533/step Wall: 59976.7, 0.00835533/step, 4.56758 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48032000 1855.5287 10444.4729 6891.7119 79.9488 -68002.2773 -446.0618 0.0000 0.0000 21907.0806 -27269.5962 309.5800 -49176.6769 -27099.0943 309.7252 265.4417 260.1924 311810.5270 -5.0032 -4.6465 LDB: ============= START OF LOAD BALANCING ============== 59981.5 LDB: ============== END OF LOAD BALANCING =============== 59981.5 LDB: =============== DONE WITH MIGRATION ================ 59981.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59981.8 LDB: Largest compute 952 load 0.041485 is 14.0% of average load 0.296662 LDB: Average compute 0.010230 is 3.4% of average load 0.296662 LDB: TIME 59981.8 LOAD: AVG 0.296662 MAX 0.323318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59981.8 LOAD: AVG 0.296662 MAX 0.323318 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59981.8 LOAD: AVG 0.296662 MAX 0.312614 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59981.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59981.8 PRESSURE: 48032500 -71.0736 144.759 242.538 144.759 102.187 -199.404 242.538 -199.404 388.236 GPRESSURE: 48032500 2.31876 123.844 348.227 75.3152 -29.6211 -296.207 101.437 14.9796 428.438 PRESSAVG: 48032500 37.0837 83.4494 -26.427 83.4494 -2.65108 1.20468 -26.427 1.20468 -2.68763 GPRESSAVG: 48032500 37.5342 80.4555 -25.4591 83.944 -3.83643 0.174852 -25.0281 1.59539 -3.81743 TIMING: 48032500 CPU: 59980.9, 0.00838246/step Wall: 59980.9, 0.00838246/step, 4.58125 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48032500 1885.8605 10374.2008 6855.4014 78.0916 -67848.1334 -588.4258 0.0000 0.0000 21931.9762 -27311.0287 309.9318 -49243.0049 -27148.4393 310.2746 139.7831 133.7120 310697.6290 10.5816 9.9601 PRESSURE: 48033000 375.696 204.211 162.605 204.211 -335.776 267.418 162.605 267.418 -241.252 GPRESSURE: 48033000 172.262 190.097 294.264 5.02713 -195.198 289.744 -45.6659 157.613 -95.2856 PRESSAVG: 48033000 39.2511 54.3831 -6.98328 54.3831 -15.1454 -45.7257 -6.98328 -45.7257 -22.823 GPRESSAVG: 48033000 39.5314 53.621 -5.55638 55.056 -17.7557 -44.1966 -8.15124 -45.9992 -23.8167 TIMING: 48033000 CPU: 59985.1, 0.00835832/step Wall: 59985.1, 0.00835832/step, 4.56689 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48033000 1835.7905 10398.2946 6824.3837 85.9259 -68074.7151 -480.3540 0.0000 0.0000 21796.0585 -27614.6160 308.0111 -49410.6744 -27445.1150 309.6412 -67.1107 -39.4072 311853.9294 0.4276 -0.6803 PRESSURE: 48033500 145.242 344.147 176.345 344.147 -237.01 87.2631 176.345 87.2631 559.898 GPRESSURE: 48033500 57.3383 -31.5699 210.544 312.964 -135.539 61.6955 109.053 -173.035 567.247 PRESSAVG: 48033500 -66.0622 13.2815 17.3722 13.2815 51.9397 -5.76048 17.3722 -5.76048 -29.3609 GPRESSAVG: 48033500 -67.5306 12.2695 13.8912 13.4475 53.8195 -4.48038 19.6494 -8.66265 -29.5324 TIMING: 48033500 CPU: 59989.3, 0.00837422/step Wall: 59989.3, 0.00837422/step, 4.57442 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48033500 1878.6909 10348.6108 6864.8133 77.8801 -67925.8136 -624.7283 0.0000 0.0000 21935.4020 -27445.1449 309.9802 -49380.5468 -27277.0200 309.0143 156.0434 163.0152 310971.6951 -14.4945 -14.4145 LDB: ============= START OF LOAD BALANCING ============== 59994.9 LDB: ============== END OF LOAD BALANCING =============== 59994.9 LDB: =============== DONE WITH MIGRATION ================ 59994.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59995.2 LDB: Largest compute 952 load 0.042828 is 14.4% of average load 0.297219 LDB: Average compute 0.010224 is 3.4% of average load 0.297219 LDB: TIME 59995.2 LOAD: AVG 0.297219 MAX 0.322653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 59995.2 LOAD: AVG 0.297219 MAX 0.322653 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 59995.2 LOAD: AVG 0.297219 MAX 0.312802 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 59995.2 LDB: =============== DONE WITH MIGRATION ================ 59995.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48034000 -717.851 -142.359 -33.6541 -142.359 -185.971 14.2275 -33.6541 14.2275 23.0935 GPRESSURE: 48034000 -546.548 -113.272 105.229 -224.727 -241.617 193.078 -23.1249 -122.871 -96.04 PRESSAVG: 48034000 -83.847 11.3204 -17.4157 11.3204 74.1403 44.6244 -17.4157 44.6244 16.2388 GPRESSAVG: 48034000 -82.9765 10.3624 -17.132 11.0873 74.2579 46.1911 -19.368 47.4758 17.4981 TIMING: 48034000 CPU: 59993.5, 0.00838577/step Wall: 59993.5, 0.00838577/step, 4.57956 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48034000 1916.6705 10384.6373 6764.8895 71.7335 -67880.2396 -601.2469 0.0000 0.0000 21830.2436 -27513.3120 308.4942 -49343.5557 -27343.2856 309.0134 -293.5761 -294.7350 311057.3926 2.1774 2.9265 PRESSURE: 48034500 -258.764 186.662 176.382 186.662 154.201 -21.8457 176.382 -21.8457 -546.026 GPRESSURE: 48034500 -262.803 264.215 101.733 113.025 136.486 88.0062 257.463 -43.4896 -417.884 PRESSAVG: 48034500 -28.7997 118.302 -8.64231 118.302 44.7701 -1.53531 -8.64231 -1.53531 -2.21381 GPRESSAVG: 48034500 -30.4095 115.989 -9.5453 117.704 46.5889 0.668065 -7.03997 -0.594867 -3.36879 TIMING: 48034500 CPU: 59997.7, 0.00834416/step Wall: 59997.7, 0.00834416/step, 4.55568 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48034500 1893.5403 10317.9987 6826.1499 87.6504 -68083.1048 -404.8681 0.0000 0.0000 21998.6159 -27364.0177 310.8735 -49362.6337 -27189.0507 309.3165 -216.8629 -181.4004 312327.6865 4.5856 4.2702 PRESSURE: 48035000 20.3938 53.8093 439.023 53.8093 367.425 -229.574 439.023 -229.574 210.813 GPRESSURE: 48035000 -10.9277 -163.012 241.577 116.852 307.112 -249.391 383.837 -337.15 248.193 PRESSAVG: 48035000 7.66322 91.0796 55.8428 91.0796 60.0741 -50.9259 55.8428 -50.9259 22.0604 GPRESSAVG: 48035000 7.43289 91.6372 56.7731 91.7431 62.1131 -49.6826 55.399 -51.3552 21.8687 TIMING: 48035000 CPU: 60001.8, 0.00834999/step Wall: 60001.8, 0.00834999/step, 4.5577 hours remaining, 3852.328125 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: 48035000 1887.7777 10558.9367 6778.5308 80.1394 -67870.3499 -630.0844 0.0000 0.0000 21886.3056 -27308.7440 309.2864 -49195.0496 -27149.6296 310.6271 199.5439 181.4591 312447.7878 29.9326 30.4716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48035000 WRITING COORDINATES TO DCD FILE AT STEP 48035000 WRITING COORDINATES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48035500 -163.837 -52.7213 28.324 -52.7213 -660.327 52.6014 28.324 52.6014 -399.042 GPRESSURE: 48035500 -228.089 50.9854 184.263 -4.20987 -668.62 -1.19838 -49.6469 248.528 -266.47 PRESSAVG: 48035500 -22.3752 58.1073 -4.15336 58.1073 24.0822 -20.6561 -4.15336 -20.6561 13.0199 GPRESSAVG: 48035500 -23.1423 58.2147 -2.44819 57.9422 22.2178 -21.0916 -4.3951 -19.2517 14.7799 TIMING: 48035500 CPU: 60006.1, 0.00843437/step Wall: 60006.1, 0.00843437/step, 4.60259 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48035500 1874.7485 10538.9101 6766.9688 79.0508 -67651.2365 -620.4411 0.0000 0.0000 22152.0093 -26859.9901 313.0412 -49011.9993 -26693.9076 310.4297 -407.7354 -387.7262 312342.2652 4.9090 4.6185 LDB: ============= START OF LOAD BALANCING ============== 60008.3 LDB: ============== END OF LOAD BALANCING =============== 60008.3 LDB: =============== DONE WITH MIGRATION ================ 60008.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60008.6 LDB: Largest compute 132 load 0.042393 is 14.3% of average load 0.296375 LDB: Average compute 0.010186 is 3.4% of average load 0.296375 LDB: TIME 60008.6 LOAD: AVG 0.296375 MAX 0.317487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60008.6 LOAD: AVG 0.296375 MAX 0.317487 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60008.6 LOAD: AVG 0.296375 MAX 0.311969 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60008.6 LDB: =============== DONE WITH MIGRATION ================ 60008.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48036000 242.751 172.068 362.996 172.068 42.19 -77.0936 362.996 -77.0936 -684.744 GPRESSURE: 48036000 172.115 302.065 290.051 138.162 147.33 -0.759002 317.992 -314.458 -640.319 PRESSAVG: 48036000 -72.9828 57.5459 53.0052 57.5459 68.2643 37.9799 53.0052 37.9799 36.4174 GPRESSAVG: 48036000 -73.7234 58.5249 52.9212 59.0083 66.945 37.5102 54.409 36.6461 35.9317 TIMING: 48036000 CPU: 60010.2, 0.00829312/step Wall: 60010.2, 0.00829312/step, 4.52436 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48036000 1865.3858 10360.2590 6810.7813 83.7245 -67889.2847 -475.6889 0.0000 0.0000 22052.4584 -27192.3646 311.6344 -49244.8230 -27014.7117 311.6263 -133.2678 -106.9581 311853.4598 10.5663 9.7178 PRESSURE: 48036500 -93.6346 155.278 -147.278 155.278 -708.071 -112.437 -147.278 -112.437 -216.16 GPRESSURE: 48036500 -34.3294 25.6779 -256.647 101.349 -589.505 -115.518 -14.0231 80.0895 -310.306 PRESSAVG: 48036500 -32.0291 101.866 50.3782 101.866 16.2989 50.8985 50.3782 50.8985 6.78893 GPRESSAVG: 48036500 -32.661 103.754 49.1734 102.832 17.7908 49.8952 52.0347 51.761 6.52841 TIMING: 48036500 CPU: 60014.3, 0.00827868/step Wall: 60014.3, 0.00827868/step, 4.51533 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48036500 1893.0969 10353.2685 6823.5887 79.3464 -67567.2494 -787.3746 0.0000 0.0000 21954.1709 -27251.1527 310.2455 -49205.3236 -27076.6440 309.8157 -339.2887 -311.3804 312289.0112 -2.9804 -2.7806 PRESSURE: 48037000 -133.487 -372.945 159.18 -372.945 -208.579 80.1815 159.18 80.1815 74.6907 GPRESSURE: 48037000 -174.238 -342.679 35.0981 -205.982 -108.471 117.824 -2.41241 -90.4497 134.482 PRESSAVG: 48037000 37.793 42.5693 -32.7084 42.5693 -50.7488 0.286298 -32.7084 0.286298 -14.3766 GPRESSAVG: 48037000 36.4852 40.5222 -32.6477 43.1073 -51.8053 1.10833 -35.8972 -0.981444 -14.7348 TIMING: 48037000 CPU: 60018.5, 0.00835563/step Wall: 60018.5, 0.00835563/step, 4.55614 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48037000 1824.3492 10361.8991 6765.9311 86.4694 -67781.8397 -663.4121 0.0000 0.0000 22037.0104 -27369.5925 311.4161 -49406.6029 -27193.7060 310.1934 -89.1254 -49.4093 311615.0741 -9.1108 -10.0183 LDB: ============= START OF LOAD BALANCING ============== 60021.6 LDB: ============== END OF LOAD BALANCING =============== 60021.6 LDB: =============== DONE WITH MIGRATION ================ 60021.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60021.9 LDB: Largest compute 952 load 0.041729 is 14.1% of average load 0.295909 LDB: Average compute 0.010196 is 3.4% of average load 0.295909 LDB: TIME 60021.9 LOAD: AVG 0.295909 MAX 0.315983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60021.9 LOAD: AVG 0.295909 MAX 0.315983 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60021.9 LOAD: AVG 0.295909 MAX 0.311684 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60021.9 LDB: =============== DONE WITH MIGRATION ================ 60021.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48037500 32.7822 242.29 -420.898 242.29 -385.903 55.3266 -420.898 55.3266 97.9671 GPRESSURE: 48037500 47.8009 175.228 -256.285 269.692 -372.909 -95.3387 -268.745 156.77 83.3348 PRESSAVG: 48037500 0.903375 15.2547 -9.07233 15.2547 -23.0114 21.0386 -9.07233 21.0386 -10.1963 GPRESSAVG: 48037500 2.09965 16.7839 -6.47172 15.3983 -21.6321 21.4285 -7.85173 21.76 -9.54425 TIMING: 48037500 CPU: 60022.7, 0.00835788/step Wall: 60022.7, 0.00835788/step, 4.55621 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48037500 1877.9068 10384.2836 6834.8605 71.1641 -67659.2528 -722.0953 0.0000 0.0000 22012.3654 -27200.7677 311.0679 -49213.1331 -27040.2882 310.4724 -85.0514 -80.5910 311541.8787 -10.7681 -9.6922 PRESSURE: 48038000 175.608 307.897 9.79803 307.897 39.4877 253.53 9.79803 253.53 -212.738 GPRESSURE: 48038000 326.354 131.179 -49.439 161.703 -9.42697 348.742 125.011 61.0717 -225.611 PRESSAVG: 48038000 -42.9349 22.4747 12.8861 22.4747 -7.2169 57.7815 12.8861 57.7815 -4.34891 GPRESSAVG: 48038000 -43.5154 22.6461 12.6897 22.1273 -7.5959 57.69 10.8499 57.2776 -3.5346 TIMING: 48038000 CPU: 60026.9, 0.00840294/step Wall: 60026.9, 0.00840294/step, 4.5796 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48038000 1863.5670 10311.9478 6779.3209 88.3300 -67739.0714 -676.3393 0.0000 0.0000 21905.4867 -27466.7583 309.5575 -49372.2450 -27279.1509 310.1951 0.7859 30.4387 312502.6820 -18.1669 -18.2153 PRESSURE: 48038500 370.551 -254.857 -217.812 -254.857 -247.656 -92.6698 -217.812 -92.6698 -200.244 GPRESSURE: 48038500 209.569 -252.027 -31.5844 -188.786 -121.815 1.65621 -256.926 -170.987 -125.914 PRESSAVG: 48038500 25.9716 -10.9152 -3.45514 -10.9152 -29.6292 81.9912 -3.45514 81.9912 23.4713 GPRESSAVG: 48038500 26.9191 -10.6925 -4.1922 -9.49037 -32.7746 79.0803 -2.02472 80.1998 23.0561 TIMING: 48038500 CPU: 60031.1, 0.00836045/step Wall: 60031.1, 0.00836045/step, 4.55528 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48038500 1868.5721 10374.1175 6816.1910 89.3127 -67684.0938 -658.5889 0.0000 0.0000 21919.3654 -27275.1240 309.7536 -49194.4894 -27106.6847 310.3155 -25.7829 -12.7197 311003.1507 6.6046 5.7335 LDB: ============= START OF LOAD BALANCING ============== 60035 LDB: ============== END OF LOAD BALANCING =============== 60035 LDB: =============== DONE WITH MIGRATION ================ 60035 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60035.3 LDB: Largest compute 754 load 0.042950 is 14.5% of average load 0.296652 LDB: Average compute 0.010266 is 3.5% of average load 0.296652 LDB: TIME 60035.3 LOAD: AVG 0.296652 MAX 0.328657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60035.3 LOAD: AVG 0.296652 MAX 0.328657 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60035.3 LOAD: AVG 0.296652 MAX 0.3124 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60035.3 LDB: =============== DONE WITH MIGRATION ================ 60035.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48039000 -527.192 127.774 -276.682 127.774 -506.442 -71.6141 -276.682 -71.6141 -467.675 GPRESSURE: 48039000 -503.147 170.39 -275.811 144.352 -584.245 -228.925 -239.796 -87.4676 -415.896 PRESSAVG: 48039000 88.3555 17.5164 -79.9077 17.5164 -27.7887 50.6835 -79.9077 50.6835 11.2781 GPRESSAVG: 48039000 88.4072 17.8099 -80.5802 17.8398 -28.6983 50.3411 -81.9594 50.6695 9.57633 TIMING: 48039000 CPU: 60035.3, 0.00838061/step Wall: 60035.3, 0.00838061/step, 4.5651 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48039000 1902.5210 10468.6958 6796.1999 64.1060 -67623.1257 -845.5892 0.0000 0.0000 21883.7260 -27353.4663 309.2500 -49237.1923 -27188.3396 309.5961 -500.4362 -501.0960 310999.8545 23.9483 23.0951 PRESSURE: 48039500 -440.147 26.0204 0.183535 26.0204 -489.853 367.702 0.183535 367.702 -737.964 GPRESSURE: 48039500 -378.36 -333.067 22.145 17.2719 -374.597 356.311 81.8968 414.377 -851.472 PRESSAVG: 48039500 29.3538 0.997906 -44.4939 0.997906 -94.116 8.66755 -44.4939 8.66755 -0.188257 GPRESSAVG: 48039500 29.426 0.967252 -44.3232 1.19509 -93.4966 8.2679 -45.1093 8.89106 -0.338149 TIMING: 48039500 CPU: 60039.4, 0.00833135/step Wall: 60039.4, 0.00833136/step, 4.53712 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48039500 1880.4366 10441.1364 6770.4088 76.7875 -67906.2205 -536.7902 0.0000 0.0000 21948.8217 -27325.4196 310.1699 -49274.2413 -27156.1711 310.1883 -555.9880 -534.8098 311997.7948 -21.6501 -21.4696 WRITING COORDINATES TO DCD FILE AT STEP 48040000 WRITING COORDINATES TO RESTART FILE AT STEP 48040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48040000 -369.254 47.3913 252.026 47.3913 299.76 2.37024 252.026 2.37024 42.0023 GPRESSURE: 48040000 -271.212 -93.0728 218.587 67.5891 161.598 133.783 303.112 -93.1371 146.969 PRESSAVG: 48040000 18.7775 62.923 -1.51428 62.923 17.3793 -59.3457 -1.51428 -59.3457 -4.8515 GPRESSAVG: 48040000 18.0951 64.345 -2.68865 63.8876 16.2289 -57.3683 -3.00399 -60.6664 -3.90991 TIMING: 48040000 CPU: 60043.6, 0.00836361/step Wall: 60043.6, 0.00836361/step, 4.55352 hours remaining, 3852.328125 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: 48040000 1894.9242 10373.4179 6772.2369 80.1695 -67904.2633 -431.1618 0.0000 0.0000 22017.6045 -27197.0721 311.1419 -49214.6766 -27038.0951 309.9838 -9.1639 12.4515 312184.6246 10.4351 10.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48040000 LDB: ============= START OF LOAD BALANCING ============== 60048.3 LDB: ============== END OF LOAD BALANCING =============== 60048.3 LDB: =============== DONE WITH MIGRATION ================ 60048.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60048.7 LDB: Largest compute 952 load 0.041665 is 14.0% of average load 0.296559 LDB: Average compute 0.010198 is 3.4% of average load 0.296559 LDB: TIME 60048.7 LOAD: AVG 0.296559 MAX 0.318963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60048.7 LOAD: AVG 0.296559 MAX 0.318963 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60048.7 LOAD: AVG 0.296559 MAX 0.312707 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60048.7 LDB: =============== DONE WITH MIGRATION ================ 60048.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48040500 -698.092 32.4922 183.744 32.4922 -141.7 -182.692 183.744 -182.692 -906.453 GPRESSURE: 48040500 -624.843 -18.0181 289.964 -125.598 -173.466 -110.814 55.6424 -99.8109 -782.739 PRESSAVG: 48040500 1.76482 28.7724 13.8124 28.7724 27.4406 -43.947 13.8124 -43.947 12.5616 GPRESSAVG: 48040500 0.634268 30.4037 14.2697 26.4314 27.436 -43.8404 13.561 -42.6093 13.4389 TIMING: 48040500 CPU: 60047.8, 0.00834731/step Wall: 60047.8, 0.00834731/step, 4.54349 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48040500 1879.9728 10390.1541 6817.8103 102.5041 -67758.7569 -637.5078 0.0000 0.0000 21962.9722 -27242.8513 310.3699 -49205.8235 -27067.0309 310.6566 -582.0816 -527.0160 312191.1115 13.9223 13.8364 PRESSURE: 48041000 -204.583 -360.389 324.689 -360.389 -417.518 -271.56 324.689 -271.56 -1106.1 GPRESSURE: 48041000 -238.168 -339.773 373.956 -338.289 -346.862 -375.445 387.302 -263.643 -1029.52 PRESSAVG: 48041000 45.1375 53.4031 40.862 53.4031 -26.7176 19.5206 40.862 19.5206 -30.7913 GPRESSAVG: 48041000 45.1184 53.9623 40.9206 53.9888 -26.0783 17.9521 41.8915 19.9387 -30.3255 TIMING: 48041000 CPU: 60051.9, 0.00826215/step Wall: 60051.9, 0.00826215/step, 4.49599 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48041000 1899.2076 10361.7176 6840.8789 82.4923 -68077.8569 -461.6336 0.0000 0.0000 21786.9236 -27568.2704 307.8820 -49355.1940 -27398.6736 308.9673 -576.0677 -538.1835 311324.7716 -4.1238 -3.7618 PRESSURE: 48041500 -180.369 -172.364 -53.7202 -172.364 -297.025 -79.2202 -53.7202 -79.2202 -92.4442 GPRESSURE: 48041500 -89.7383 -188.473 -125.753 122.795 -268.627 -13.4024 -48.5553 -169.882 -110.479 PRESSAVG: 48041500 7.9921 -6.20987 15.2547 -6.20987 -24.1617 -14.5076 15.2547 -14.5076 -1.88501 GPRESSAVG: 48041500 8.09838 -6.64884 16.1537 -4.073 -23.2872 -15.8495 15.7231 -15.6468 -2.39709 TIMING: 48041500 CPU: 60056.1, 0.00828918/step Wall: 60056.1, 0.00828918/step, 4.50955 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48041500 1916.0924 10399.3547 6862.6182 88.0981 -67851.8140 -497.4173 0.0000 0.0000 22016.3436 -27066.7243 311.1241 -49083.0679 -26898.9908 309.4477 -189.9461 -156.2815 311645.5982 -6.0182 -5.8620 LDB: ============= START OF LOAD BALANCING ============== 60061.6 LDB: ============== END OF LOAD BALANCING =============== 60061.6 LDB: =============== DONE WITH MIGRATION ================ 60061.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60061.9 LDB: Largest compute 952 load 0.042279 is 14.3% of average load 0.296401 LDB: Average compute 0.010187 is 3.4% of average load 0.296401 LDB: TIME 60061.9 LOAD: AVG 0.296401 MAX 0.3172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60062 LOAD: AVG 0.296401 MAX 0.3172 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60062 LOAD: AVG 0.296401 MAX 0.312269 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60062 LDB: =============== DONE WITH MIGRATION ================ 60062 Info: useSync: 1 useProxySync: 0 PRESSURE: 48042000 3.75503 172.322 119.75 172.322 -278.172 -295.48 119.75 -295.48 90.4029 GPRESSURE: 48042000 27.8527 162.305 32.6055 327.705 -62.3561 -390.503 321.229 -240.497 -144.491 PRESSAVG: 48042000 -0.501809 93.3531 6.31532 93.3531 -14.4732 26.1635 6.31532 26.1635 -5.13112 GPRESSAVG: 48042000 -0.445819 94.8554 6.07669 90.9898 -13.9142 25.7181 3.75586 26.191 -5.629 TIMING: 48042000 CPU: 60060.2, 0.00833088/step Wall: 60060.2, 0.00833088/step, 4.53107 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48042000 1870.8378 10431.0847 6836.1972 94.0999 -67822.3576 -486.6946 0.0000 0.0000 21835.8970 -27240.9357 308.5741 -49076.8326 -27067.3093 309.6650 -61.3379 -59.6649 311076.3589 -6.7020 -6.6630 PRESSURE: 48042500 579.757 -390.537 94.7659 -390.537 251.502 93.8413 94.7659 93.8413 476.881 GPRESSURE: 48042500 477.116 -281.153 131.907 -206.451 265.889 32.9671 215.219 211.57 613.634 PRESSAVG: 48042500 -25.5501 21.5595 -83.2754 21.5595 23.7712 1.87563 -83.2754 1.87563 -38.0802 GPRESSAVG: 48042500 -25.2769 21.0443 -85.2611 24.105 21.9071 0.836652 -85.0485 2.38833 -37.6689 TIMING: 48042500 CPU: 60064.4, 0.00833859/step Wall: 60064.4, 0.00833859/step, 4.53411 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48042500 1845.7442 10303.5331 6923.4875 84.1628 -67760.7795 -449.1871 0.0000 0.0000 21845.0157 -27208.0232 308.7029 -49053.0389 -27041.8674 310.6842 436.0468 452.2128 310847.8828 -13.2864 -13.6796 PRESSURE: 48043000 336.41 154.287 295.827 154.287 -372.735 -77.4224 295.827 -77.4224 -136.715 GPRESSURE: 48043000 375.698 130.531 316.287 108.19 -388.732 -113.979 155.323 -115.226 -57.9919 PRESSAVG: 48043000 -31.0432 68.307 -17.214 68.307 -15.193 -41.2469 -17.214 -41.2469 -10.0766 GPRESSAVG: 48043000 -33.566 67.9724 -18.2989 67.5452 -13.88 -40.6868 -16.3914 -43.81 -9.91086 TIMING: 48043000 CPU: 60068.6, 0.00836467/step Wall: 60068.6, 0.00836467/step, 4.54713 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48043000 1919.1078 10301.0614 6835.7634 79.5713 -68114.4724 -530.8616 0.0000 0.0000 22170.1077 -27339.7224 313.2970 -49509.8301 -27153.8946 309.8106 -57.6799 -23.6752 310375.5715 -18.7710 -19.1190 PRESSURE: 48043500 -154.269 -7.08881 261.941 -7.08881 -313.922 300.416 261.941 300.416 26.4857 GPRESSURE: 48043500 -114.135 73.344 120.515 16.8254 -430.312 130.785 104.571 316.538 140.845 PRESSAVG: 48043500 -1.20478 77.0449 50.2648 77.0449 -27.156 -17.4643 50.2648 -17.4643 -27.8891 GPRESSAVG: 48043500 0.87011 78.2257 50.3199 76.1887 -28.5545 -17.2849 46.3292 -18.5914 -28.4762 TIMING: 48043500 CPU: 60072.8, 0.00838599/step Wall: 60072.8, 0.00838598/step, 4.55755 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48043500 1840.9005 10301.9493 6860.0687 99.5782 -67774.2730 -661.1495 0.0000 0.0000 21829.4851 -27503.4407 308.4835 -49332.9258 -27328.1502 308.9583 -147.2351 -134.5339 310138.8211 -18.7500 -18.7202 LDB: ============= START OF LOAD BALANCING ============== 60075 LDB: ============== END OF LOAD BALANCING =============== 60075 LDB: =============== DONE WITH MIGRATION ================ 60075 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60075.3 LDB: Largest compute 952 load 0.043259 is 14.6% of average load 0.297062 LDB: Average compute 0.010252 is 3.5% of average load 0.297062 LDB: TIME 60075.3 LOAD: AVG 0.297062 MAX 0.31977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60075.4 LOAD: AVG 0.297062 MAX 0.31977 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60075.4 LOAD: AVG 0.297062 MAX 0.312939 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60075.4 LDB: =============== DONE WITH MIGRATION ================ 60075.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48044000 -54.2915 188.095 54.4241 188.095 -125.105 396.599 54.4241 396.599 -66.5613 GPRESSURE: 48044000 -37.3135 86.5477 -59.0396 100.821 -248.607 278.354 100.649 579.422 27.6395 PRESSAVG: 48044000 11.768 51.1671 -19.7841 51.1671 -32.1702 24.5038 -19.7841 24.5038 41.8713 GPRESSAVG: 48044000 11.6765 48.2378 -22.0257 52.0006 -32.4121 23.8215 -18.6921 26.7747 40.5209 TIMING: 48044000 CPU: 60077, 0.00844054/step Wall: 60077, 0.00844054/step, 4.58603 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48044000 1864.8826 10461.4521 6823.0224 72.6664 -67877.6520 -495.2032 0.0000 0.0000 21760.5511 -27390.2806 307.5093 -49150.8317 -27217.2996 309.3667 -81.9861 -86.0937 311293.5510 7.1564 6.5951 PRESSURE: 48044500 167.827 90.8217 233.58 90.8217 -610.341 141.403 233.58 141.403 -200.749 GPRESSURE: 48044500 158.074 142.568 165.242 187.511 -637.286 199.813 227.225 -54.9591 -180.879 PRESSAVG: 48044500 38.854 22.1595 -24.9693 22.1595 -9.21251 40.6215 -24.9693 40.6215 -2.02457 GPRESSAVG: 48044500 38.5242 22.356 -24.1078 20.5073 -8.6033 40.2066 -22.4343 38.3009 -1.70067 TIMING: 48044500 CPU: 60081.2, 0.00834542/step Wall: 60081.2, 0.00834541/step, 4.53318 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48044500 1960.8341 10310.2171 6848.6072 84.3005 -67858.7649 -462.2754 0.0000 0.0000 21900.5793 -27216.5021 309.4881 -49117.0814 -27048.0695 309.5228 -214.4209 -220.0305 311676.8181 9.2057 9.4067 WRITING COORDINATES TO DCD FILE AT STEP 48045000 WRITING COORDINATES TO RESTART FILE AT STEP 48045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48045000 -279.549 259.361 -209.248 259.361 -342.5 65.3459 -209.248 65.3459 -580.701 GPRESSURE: 48045000 -231.718 248.889 -84.2339 190.296 -426.673 159.271 -255.766 284.958 -493.12 PRESSAVG: 48045000 92.9668 77.563 -40.5044 77.563 -93.8078 0.452488 -40.5044 0.452488 11.8334 GPRESSAVG: 48045000 91.0643 77.744 -39.7731 78.4253 -92.7636 0.652186 -40.2192 1.15376 11.7306 TIMING: 48045000 CPU: 60085.4, 0.008372/step Wall: 60085.4, 0.008372/step, 4.54646 hours remaining, 3852.328125 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: 48045000 1815.7193 10403.8666 6867.9078 70.7099 -67825.4903 -525.1822 0.0000 0.0000 21965.7529 -27226.7160 310.4091 -49192.4689 -27059.6459 309.6898 -400.9167 -383.8370 311709.3843 3.6641 3.3438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48045000 LDB: ============= START OF LOAD BALANCING ============== 60088.4 LDB: ============== END OF LOAD BALANCING =============== 60088.4 LDB: =============== DONE WITH MIGRATION ================ 60088.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60088.8 LDB: Largest compute 134 load 0.042523 is 14.3% of average load 0.296506 LDB: Average compute 0.010236 is 3.5% of average load 0.296506 LDB: TIME 60088.8 LOAD: AVG 0.296506 MAX 0.317741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60088.8 LOAD: AVG 0.296506 MAX 0.317741 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60088.8 LOAD: AVG 0.296506 MAX 0.312738 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60088.8 LDB: =============== DONE WITH MIGRATION ================ 60088.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48045500 195.203 106.264 -188.071 106.264 -36.1938 -566.847 -188.071 -566.847 428.328 GPRESSURE: 48045500 261.665 182.333 -186.729 54.7986 74.3997 -593.906 -31.4728 -467.194 283.799 PRESSAVG: 48045500 94.8745 56.5432 -13.1281 56.5432 -89.5155 -29.2042 -13.1281 -29.2042 -15.1711 GPRESSAVG: 48045500 94.1631 57.31 -12.2783 57.2322 -90.3218 -29.3098 -15.3614 -30.373 -14.7928 TIMING: 48045500 CPU: 60089.5, 0.00838418/step Wall: 60089.5, 0.00838418/step, 4.55191 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48045500 1917.4593 10401.2279 6859.8738 85.7897 -67945.0695 -596.1922 0.0000 0.0000 22079.4043 -27197.5066 312.0152 -49276.9110 -27034.2618 310.9367 195.7792 206.6214 309278.8595 -3.2707 -3.6505 PRESSURE: 48046000 434.412 -512.634 -152.425 -512.634 -471.31 -62.7519 -152.425 -62.7519 322.258 GPRESSURE: 48046000 372.733 -347.641 -108.983 -509.158 -286.621 -46.4596 -7.42005 -7.87307 257.866 PRESSAVG: 48046000 71.9048 -9.80193 -25.0094 -9.80193 -104.605 2.66665 -25.0094 2.66665 0.591008 GPRESSAVG: 48046000 73.1339 -12.2865 -25.9253 -11.3241 -104.259 1.85757 -26.1651 1.57716 0.691204 TIMING: 48046000 CPU: 60093.7, 0.00838854/step Wall: 60093.7, 0.00838854/step, 4.55311 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48046000 1828.9753 10344.5663 6874.9755 79.2702 -67651.0603 -684.8932 0.0000 0.0000 21987.7742 -27220.3920 310.7203 -49208.1662 -27043.9597 310.4061 95.1201 114.6593 309108.0140 -10.7030 -10.1447 PRESSURE: 48046500 96.8872 276.818 111.246 276.818 -180.427 -447.614 111.246 -447.614 -25.5687 GPRESSURE: 48046500 106.383 268.416 204.829 299.801 -228.446 -400.406 -136.787 -466.892 113.625 PRESSAVG: 48046500 122.161 -36.9417 68.0048 -36.9418 -108.458 50.778 68.0048 50.778 5.02807 GPRESSAVG: 48046500 124.408 -38.6714 68.5691 -38.1154 -107.381 50.0179 66.0833 49.3706 5.88596 TIMING: 48046500 CPU: 60097.9, 0.00841101/step Wall: 60097.9, 0.00841101/step, 4.56414 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48046500 1851.5998 10326.0357 6791.6792 80.6229 -67506.1298 -754.3045 0.0000 0.0000 21603.5711 -27606.9256 305.2910 -49210.4966 -27441.5015 309.4107 -36.3696 -2.8130 309663.5474 6.2439 7.6377 LDB: ============= START OF LOAD BALANCING ============== 60101.9 LDB: ============== END OF LOAD BALANCING =============== 60101.9 LDB: =============== DONE WITH MIGRATION ================ 60101.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60102.2 LDB: Largest compute 952 load 0.041673 is 13.9% of average load 0.299191 LDB: Average compute 0.010261 is 3.4% of average load 0.299191 LDB: TIME 60102.2 LOAD: AVG 0.299191 MAX 0.328347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60102.2 LOAD: AVG 0.299191 MAX 0.328347 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60102.2 LOAD: AVG 0.299191 MAX 0.315366 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60102.2 LDB: =============== DONE WITH MIGRATION ================ 60102.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48047000 -155.678 173.924 -134.292 173.924 412.383 17.5216 -134.292 17.5216 -421.43 GPRESSURE: 48047000 -48.6938 211.908 -57.1036 100.603 285.419 -92.2149 -158.916 -2.07286 -349.451 PRESSAVG: 48047000 72.5848 5.52821 59.7159 5.52821 -24.857 -83.0623 59.7159 -83.0623 -4.03039 GPRESSAVG: 48047000 73.1345 4.65115 60.1204 6.33325 -25.3862 -82.5734 58.9555 -83.6079 -2.93341 TIMING: 48047000 CPU: 60102.2, 0.0084492/step Wall: 60102.2, 0.0084492/step, 4.58369 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48047000 1880.9559 10407.9898 6852.3601 73.5148 -67915.8718 -562.8458 0.0000 0.0000 21905.6514 -27358.2456 309.5598 -49263.8970 -27194.1369 309.4504 -54.9085 -37.5752 309296.5303 14.5658 14.9383 PRESSURE: 48047500 514.668 257.49 296.674 257.49 258.775 177.116 296.674 177.116 -290.074 GPRESSURE: 48047500 382.878 208.484 188.704 232.585 331.477 250.116 329.226 141.391 -164.709 PRESSAVG: 48047500 50.6274 102.046 3.95423 102.046 -33.5097 -15.2776 3.95423 -15.2776 0.438438 GPRESSAVG: 48047500 50.615 102.219 3.61506 103.131 -32.0311 -12.7424 3.43649 -13.378 0.716232 TIMING: 48047500 CPU: 60106.4, 0.00845565/step Wall: 60106.4, 0.00845565/step, 4.58601 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48047500 1873.8824 10264.8727 6871.5544 82.4421 -68059.3687 -428.2067 0.0000 0.0000 21920.8278 -27473.9960 309.7743 -49394.8238 -27299.7255 309.6177 161.1229 183.2151 309428.8414 5.8521 6.4334 PRESSURE: 48048000 251.457 -20.2743 591.26 -20.2743 663.404 -51.0981 591.26 -51.0981 165.6 GPRESSURE: 48048000 232.327 15.2265 619.302 45.7672 584.942 -10.0775 369.049 -20.2362 214.064 PRESSAVG: 48048000 17.6066 32.3564 -33.004 32.3564 -30.0275 -21.5381 -33.004 -21.5381 50.3897 GPRESSAVG: 48048000 17.8241 35.3716 -31.6597 33.6407 -28.4413 -20.6706 -31.1064 -23.4973 49.2858 TIMING: 48048000 CPU: 60110.6, 0.00848266/step Wall: 60110.6, 0.00848266/step, 4.59948 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48048000 1942.9572 10330.6517 6836.3757 77.4023 -68190.4000 -478.4885 0.0000 0.0000 21765.5508 -27715.9509 307.5800 -49481.5017 -27539.0780 308.9928 360.1535 343.7778 310204.4675 12.6563 12.8895 LDB: ============= START OF LOAD BALANCING ============== 60115.4 LDB: ============== END OF LOAD BALANCING =============== 60115.4 LDB: =============== DONE WITH MIGRATION ================ 60115.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60115.7 LDB: Largest compute 754 load 0.041088 is 13.8% of average load 0.297299 LDB: Average compute 0.010252 is 3.4% of average load 0.297299 LDB: TIME 60115.7 LOAD: AVG 0.297299 MAX 0.320784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60115.7 LOAD: AVG 0.297299 MAX 0.320784 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60115.7 LOAD: AVG 0.297299 MAX 0.313427 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60115.8 LDB: =============== DONE WITH MIGRATION ================ 60115.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48048500 4.40748 -96.9827 10.5041 -96.9827 -187.479 -38.2021 10.5041 -38.2021 -607.223 GPRESSURE: 48048500 92.8208 -46.4013 45.1604 63.2721 -258.865 -210.935 -154.633 18.7142 -561.352 PRESSAVG: 48048500 39.1339 -39.9069 61.542 -39.9069 3.17531 -40.8238 61.542 -40.8238 38.3033 GPRESSAVG: 48048500 37.7419 -41.8391 62.8187 -40.4306 3.58021 -39.5508 59.5596 -39.4097 36.9957 TIMING: 48048500 CPU: 60114.9, 0.00846073/step Wall: 60114.9, 0.00846073/step, 4.58642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48048500 1907.4411 10395.1299 6844.1833 88.5584 -67795.2982 -682.0574 0.0000 0.0000 21966.7382 -27275.3047 310.4231 -49242.0429 -27104.3959 309.5042 -263.4314 -242.4653 309361.7755 26.8709 26.1059 PRESSURE: 48049000 183.53 -20.8114 141.228 -20.8114 -483.863 161.468 141.228 161.468 502.044 GPRESSURE: 48049000 200.495 -100.503 47.2417 -290.685 -479.564 155.052 -217.085 77.3007 537.453 PRESSAVG: 48049000 106.908 39.3296 3.57937 39.3296 -10.3972 -22.063 3.57937 -22.063 -35.6213 GPRESSAVG: 48049000 106.89 40.197 3.16993 38.5328 -9.67443 -21.9351 5.97894 -20.8016 -34.4839 TIMING: 48049000 CPU: 60119.1, 0.00842061/step Wall: 60119.1, 0.00842062/step, 4.56351 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48049000 1888.1520 10418.1683 6837.2451 87.7753 -67993.2857 -597.2704 0.0000 0.0000 21875.7975 -27483.4179 309.1379 -49359.2154 -27330.7810 309.7301 67.2372 86.1282 310258.3955 20.2964 20.9107 PRESSURE: 48049500 179.836 448.614 187.331 448.614 -282.142 -405.825 187.331 -405.825 414.946 GPRESSURE: 48049500 278.177 259.795 153.996 518.08 -50.6822 -569.037 -9.34574 -379.054 147.994 PRESSAVG: 48049500 6.23194 44.9341 4.21257 44.9341 -20.2203 2.89819 4.21257 2.89819 0.363301 GPRESSAVG: 48049500 4.80096 44.4764 4.98361 43.2123 -19.4708 1.47936 2.31305 1.59025 1.70449 TIMING: 48049500 CPU: 60123.3, 0.00845548/step Wall: 60123.3, 0.00845548/step, 4.58123 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48049500 1866.0662 10424.1880 6826.5022 84.2537 -67811.2681 -697.5500 0.0000 0.0000 21923.9955 -27383.8125 309.8191 -49307.8080 -27213.5025 309.7180 104.2135 125.1631 310066.0404 -4.5417 -4.3218 LDB: ============= START OF LOAD BALANCING ============== 60128.9 LDB: ============== END OF LOAD BALANCING =============== 60128.9 LDB: =============== DONE WITH MIGRATION ================ 60128.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60129.2 LDB: Largest compute 754 load 0.044120 is 14.9% of average load 0.296851 LDB: Average compute 0.010241 is 3.4% of average load 0.296851 LDB: TIME 60129.2 LOAD: AVG 0.296851 MAX 0.315681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60129.3 LOAD: AVG 0.296851 MAX 0.315681 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60129.3 LOAD: AVG 0.296851 MAX 0.31253 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60129.3 LDB: =============== DONE WITH MIGRATION ================ 60129.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48050000 WRITING COORDINATES TO RESTART FILE AT STEP 48050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48050000 212.435 78.7234 -46.037 78.7234 606.529 155.369 -46.037 155.369 220.587 GPRESSURE: 48050000 310.157 242.142 42.7693 4.72958 586.337 295.938 38.229 -48.815 212.546 PRESSAVG: 48050000 -8.76685 62.7645 62.0526 62.7645 29.6207 -9.3964 62.0526 -9.3964 23.8405 GPRESSAVG: 48050000 -10.0334 64.961 61.9987 62.2294 30.6959 -6.93854 61.4686 -9.59927 21.9498 TIMING: 48050000 CPU: 60127.6, 0.00856963/step Wall: 60127.6, 0.00856963/step, 4.64188 hours remaining, 3852.328125 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: 48050000 1882.3899 10366.6291 6845.2827 85.4673 -67930.2790 -534.6240 0.0000 0.0000 22011.2634 -27273.8707 311.0523 -49285.1341 -27101.7914 310.4484 346.5169 369.6801 310187.1113 14.8981 14.2041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48050000 PRESSURE: 48050500 -99.8666 369.464 244.594 369.464 -425.387 379.235 244.594 379.235 -206.598 GPRESSURE: 48050500 -203.082 332.355 238.494 292.307 -244.457 397.011 316.708 292.02 -260.896 PRESSAVG: 48050500 60.618 8.82088 -9.19078 8.82088 -112.857 -0.113834 -9.19078 -0.113834 -6.30987 GPRESSAVG: 48050500 61.6732 7.13916 -11.1738 10.0105 -112.377 -0.219779 -11.3278 -0.175309 -7.38035 TIMING: 48050500 CPU: 60131.8, 0.00841162/step Wall: 60131.8, 0.00841162/step, 4.55512 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48050500 1875.3949 10328.8693 6862.0189 76.9821 -67750.2725 -552.8380 0.0000 0.0000 21825.5846 -27334.2608 308.4284 -49159.8454 -27160.9704 309.7886 -243.9504 -236.1452 310658.2467 -19.5163 -19.3613 PRESSURE: 48051000 -213.103 276.395 302.135 276.395 237.276 -185.235 302.135 -185.235 -74.8735 GPRESSURE: 48051000 -88.1765 160.241 171.262 170.924 145.351 1.87299 279.11 21.4305 -65.935 PRESSAVG: 48051000 7.63998 19.584 56.6222 19.584 -36.2673 -28.1211 56.6222 -28.1211 -20.459 GPRESSAVG: 48051000 8.37837 19.0069 56.5025 20.6196 -39.2492 -29.1239 57.514 -27.5918 -20.5664 TIMING: 48051000 CPU: 60136, 0.00834911/step Wall: 60136, 0.00834911/step, 4.52012 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48051000 1864.1307 10338.2367 6818.6116 73.6012 -67760.0593 -666.0597 0.0000 0.0000 21930.9858 -27400.5530 309.9178 -49331.5388 -27224.9878 309.0047 -16.9002 -2.9201 310020.5321 -16.3621 -17.1458 PRESSURE: 48051500 -209.281 -194.777 397.426 -194.777 -5.22926 -87.9607 397.426 -87.9607 -898.09 GPRESSURE: 48051500 -116.946 -159.307 206.378 -181.309 -98.2307 -105.427 544.641 -18.7055 -818.134 PRESSAVG: 48051500 -25.2515 96.9487 10.087 96.9487 22.2143 -6.39975 10.087 -6.39975 12.4097 GPRESSAVG: 48051500 -24.4458 96.2279 8.80526 97.9231 21.8557 -5.83436 11.0805 -5.91123 13.2234 TIMING: 48051500 CPU: 60140.2, 0.00838823/step Wall: 60140.2, 0.00838823/step, 4.54013 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48051500 1852.9110 10451.8941 6856.0214 81.3023 -67691.6515 -616.2584 0.0000 0.0000 22053.1980 -27012.5831 311.6449 -49065.7812 -26841.1263 310.9240 -370.8667 -344.4369 311255.7852 3.1242 3.5444 LDB: ============= START OF LOAD BALANCING ============== 60142.4 LDB: ============== END OF LOAD BALANCING =============== 60142.4 LDB: =============== DONE WITH MIGRATION ================ 60142.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60142.7 LDB: Largest compute 754 load 0.040006 is 13.5% of average load 0.296564 LDB: Average compute 0.010226 is 3.4% of average load 0.296564 LDB: TIME 60142.7 LOAD: AVG 0.296564 MAX 0.315694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60142.7 LOAD: AVG 0.296564 MAX 0.315694 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60142.7 LOAD: AVG 0.296564 MAX 0.31265 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60142.7 LDB: =============== DONE WITH MIGRATION ================ 60142.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48052000 -416.993 244.934 127.292 244.934 -133.645 59.5571 127.292 59.5571 42.3702 GPRESSURE: 48052000 -478.433 222.123 136.399 428.215 -41.4273 112.561 106.923 110.156 -39.567 PRESSAVG: 48052000 -29.8281 26.6164 -0.15872 26.6164 14.0441 47.4656 -0.15872 47.4656 -3.83577 GPRESSAVG: 48052000 -30.193 26.5198 -0.500159 26.8873 14.5196 45.844 -0.717549 48.2502 -4.62932 TIMING: 48052000 CPU: 60144.3, 0.00835913/step Wall: 60144.3, 0.00835913/step, 4.52322 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48052000 1949.3716 10423.4150 6810.2633 92.4018 -67776.5508 -599.3853 0.0000 0.0000 22089.7801 -27010.7043 312.1618 -49100.4843 -26829.2504 311.4065 -169.4228 -186.4757 310456.6974 -6.5399 -6.7676 PRESSURE: 48052500 28.3456 -157.345 127.064 -157.345 -35.6582 342.506 127.064 342.506 -521.97 GPRESSURE: 48052500 34.303 -275.304 89.3875 -51.3528 24.0412 162.581 -52.4651 236.511 -495.808 PRESSAVG: 48052500 -57.3625 32.2437 28.4073 32.2437 39.8553 -24.3574 28.4073 -24.3574 -29.5 GPRESSAVG: 48052500 -58.7767 30.468 28.3663 34.786 39.181 -24.4766 26.9132 -26.7782 -31.0016 TIMING: 48052500 CPU: 60148.5, 0.0083479/step Wall: 60148.5, 0.0083479/step, 4.51598 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48052500 1858.0660 10386.6004 6805.1966 77.3689 -67593.7924 -587.5888 0.0000 0.0000 22065.3281 -26988.8213 311.8163 -49054.1494 -26811.2670 311.6854 -176.4275 -145.8213 311943.5313 -15.6691 -16.8658 PRESSURE: 48053000 -645.004 397.006 -183.664 397.006 -571.461 509.956 -183.664 509.956 -231.072 GPRESSURE: 48053000 -618.556 393.282 -140.914 144.884 -541.578 518.64 -176.802 330.858 -288.518 PRESSAVG: 48053000 -54.4807 11.2038 -10.5336 11.2038 54.4515 23.1916 -10.5336 23.1916 -7.35798 GPRESSAVG: 48053000 -53.6052 11.575 -12.2661 10.5718 52.3842 23.144 -9.75123 22.6072 -6.43492 TIMING: 48053000 CPU: 60152.7, 0.00842936/step Wall: 60152.7, 0.00842936/step, 4.55888 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48053000 1962.8214 10366.7977 6852.8584 86.9854 -67688.9838 -765.9900 0.0000 0.0000 22055.6373 -27129.8735 311.6793 -49185.5108 -26959.7536 311.2039 -482.5123 -482.8839 310423.7925 -2.4624 -2.5520 LDB: ============= START OF LOAD BALANCING ============== 60155.8 LDB: ============== END OF LOAD BALANCING =============== 60155.8 LDB: =============== DONE WITH MIGRATION ================ 60155.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60156.1 LDB: Largest compute 754 load 0.042863 is 14.4% of average load 0.296690 LDB: Average compute 0.010241 is 3.5% of average load 0.296690 LDB: TIME 60156.1 LOAD: AVG 0.29669 MAX 0.320864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60156.1 LOAD: AVG 0.29669 MAX 0.320864 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60156.1 LOAD: AVG 0.29669 MAX 0.312706 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60156.1 LDB: =============== DONE WITH MIGRATION ================ 60156.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48053500 319.64 -5.91377 161.869 -5.91377 -112.398 5.49 161.869 5.49 159.239 GPRESSURE: 48053500 451.655 88.6141 236.983 42.5895 -219.901 -67.3344 -76.6814 119.354 131.873 PRESSAVG: 48053500 -12.0061 74.4559 20.9462 74.4559 30.7163 22.8227 20.9462 22.8227 -32.5185 GPRESSAVG: 48053500 -12.7546 74.0067 21.0803 75.0051 30.6031 23.6564 23.0367 22.2619 -33.916 TIMING: 48053500 CPU: 60156.9, 0.0084068/step Wall: 60156.9, 0.0084068/step, 4.54551 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48053500 1878.2473 10545.6786 6802.7961 97.4583 -67681.7603 -692.7908 0.0000 0.0000 21924.0531 -27126.3177 309.8199 -49050.3708 -26959.8926 311.6504 122.1603 121.2092 310481.7600 -4.6028 -5.3559 PRESSURE: 48054000 604.884 241.514 186.181 241.514 -147.742 -333.758 186.181 -333.758 148.895 GPRESSURE: 48054000 700.233 289.709 78.4012 215.983 -233.741 -285.687 91.0074 -203.382 260.388 PRESSAVG: 48054000 -18.7663 64.9625 -47.9811 64.9625 -6.44854 19.9168 -47.9811 19.9168 3.44691 GPRESSAVG: 48054000 -17.8942 66.2101 -48.6775 63.4805 -5.24582 20.4408 -46.8806 20.4374 4.50401 TIMING: 48054000 CPU: 60161.1, 0.00836568/step Wall: 60161.1, 0.00836568/step, 4.52212 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48054000 1924.9077 10284.9533 6836.4292 93.0232 -67743.2401 -616.8823 0.0000 0.0000 22119.1789 -27101.6302 312.5773 -49220.8090 -26934.2775 310.5709 202.0123 242.2935 311411.7786 -7.2560 -6.2120 PRESSURE: 48054500 -321.525 233.903 35.8028 233.903 -389.959 -0.892246 35.8028 -0.892246 491.257 GPRESSURE: 48054500 -256.686 175.541 -55.2844 328.982 -372.931 -28.586 38.5681 -76.4424 454.144 PRESSAVG: 48054500 -83.5666 34.3013 25.9764 34.3013 24.8194 26.7585 25.9764 26.7585 16.6816 GPRESSAVG: 48054500 -82.8852 35.375 28.2147 34.7513 25.6509 28.1883 25.029 28.3365 17.9529 TIMING: 48054500 CPU: 60165.3, 0.00839889/step Wall: 60165.3, 0.00839889/step, 4.5389 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48054500 1905.0556 10508.7894 6893.2787 91.4907 -67590.1388 -855.8559 0.0000 0.0000 21909.0703 -27138.3101 309.6081 -49047.3804 -26967.5061 311.3485 -73.4092 -58.4911 311558.7309 -14.0219 -13.0938 LDB: ============= START OF LOAD BALANCING ============== 60169.2 LDB: ============== END OF LOAD BALANCING =============== 60169.2 LDB: =============== DONE WITH MIGRATION ================ 60169.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60169.6 LDB: Largest compute 754 load 0.042090 is 14.2% of average load 0.296119 LDB: Average compute 0.010207 is 3.4% of average load 0.296119 LDB: TIME 60169.6 LOAD: AVG 0.296119 MAX 0.317706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60169.6 LOAD: AVG 0.296119 MAX 0.317706 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60169.6 LOAD: AVG 0.296119 MAX 0.312188 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60169.6 LDB: =============== DONE WITH MIGRATION ================ 60169.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48055000 WRITING COORDINATES TO RESTART FILE AT STEP 48055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48055000 -387.174 -270.471 274.571 -270.471 -169.746 40.442 274.571 40.442 -165.957 GPRESSURE: 48055000 -208.89 -239.855 389.159 -93.8323 -294.893 -21.629 290.143 245.427 -243.901 PRESSAVG: 48055000 -59.9109 72.3352 13.2625 72.3352 51.277 -0.958232 13.2625 -0.958232 9.13065 GPRESSAVG: 48055000 -61.5278 71.4564 11.6241 69.2362 51.9722 0.119555 11.0172 -1.0748 10.188 TIMING: 48055000 CPU: 60169.5, 0.00841001/step Wall: 60169.5, 0.00841001/step, 4.54374 hours remaining, 3852.328125 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: 48055000 1887.0151 10345.1920 6858.9234 76.1572 -67497.2631 -791.0111 0.0000 0.0000 22164.6170 -26956.3695 313.2194 -49120.9865 -26778.7016 311.0347 -240.9591 -249.2282 312927.9159 0.1656 0.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48055000 PRESSURE: 48055500 -262.514 234.614 -337.894 234.614 273.558 -224.216 -337.894 -224.216 222.299 GPRESSURE: 48055500 -201.977 389.505 -306.086 330.591 293.483 -71.3475 -249.682 -24.6865 213.398 PRESSAVG: 48055500 -40.1765 58.4387 16.857 58.4387 -5.4227 14.6948 16.857 14.6948 -45.9411 GPRESSAVG: 48055500 -38.1425 58.0012 17.8731 59.0903 -6.551 14.5541 14.0989 16.3274 -45.9294 TIMING: 48055500 CPU: 60173.7, 0.0083596/step Wall: 60173.7, 0.0083596/step, 4.51534 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48055500 1904.9006 10360.9816 6791.4872 93.9342 -67690.9421 -567.4403 0.0000 0.0000 22129.4459 -26977.6329 312.7224 -49107.0788 -26798.3635 311.5518 77.7811 101.6349 310964.3890 -30.5134 -30.2076 PRESSURE: 48056000 63.4544 -220.34 196.567 -220.34 -254.9 236.574 196.567 236.574 427.435 GPRESSURE: 48056000 209.676 37.0511 242.762 -276.761 -96.6853 230.769 366.577 456.416 137.078 PRESSAVG: 48056000 49.0197 80.9218 -28.9326 80.9218 -36.9983 30.1505 -28.9326 30.1505 18.372 GPRESSAVG: 48056000 49.8494 79.5275 -29.8874 79.1311 -36.4782 29.7038 -25.2942 28.4097 17.4444 TIMING: 48056000 CPU: 60177.9, 0.00842999/step Wall: 60177.9, 0.00842999/step, 4.55219 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48056000 1901.3130 10339.1811 6888.3428 90.4022 -67752.6661 -663.5948 0.0000 0.0000 21809.4963 -27387.5254 308.2010 -49197.0218 -27212.6884 310.2361 78.6630 83.3563 309182.1481 10.1312 10.2718 LDB: ============= START OF LOAD BALANCING ============== 60182.7 LDB: ============== END OF LOAD BALANCING =============== 60182.7 LDB: =============== DONE WITH MIGRATION ================ 60182.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60183 LDB: Largest compute 952 load 0.042474 is 14.3% of average load 0.296770 LDB: Average compute 0.010217 is 3.4% of average load 0.296770 LDB: TIME 60183 LOAD: AVG 0.29677 MAX 0.31882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60183 LOAD: AVG 0.29677 MAX 0.31882 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60183 LOAD: AVG 0.29677 MAX 0.312221 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60183 LDB: =============== DONE WITH MIGRATION ================ 60183 Info: useSync: 1 useProxySync: 0 PRESSURE: 48056500 -5.80118 -170.838 -46.1318 -170.838 293.293 115.985 -46.1318 115.985 325.688 GPRESSURE: 48056500 72.6013 -234.836 -193.611 -112.804 364.938 -36.6001 -103.54 -2.18495 245.775 PRESSAVG: 48056500 20.9685 -5.37593 -3.71676 -5.37593 -7.32621 9.50048 -3.71676 9.50048 -12.1205 GPRESSAVG: 48056500 23.6565 -5.86146 -2.11699 -4.25589 -6.72342 8.8393 -3.42873 12.0288 -11.9206 TIMING: 48056500 CPU: 60182.1, 0.00840334/step Wall: 60182.1, 0.00840334/step, 4.53664 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48056500 1882.7063 10432.8385 6829.3438 84.8990 -67599.1695 -539.2733 0.0000 0.0000 21870.3472 -27038.3080 309.0609 -48908.6552 -26870.2100 309.7418 204.3933 227.7714 311426.9338 0.5073 1.6708 PRESSURE: 48057000 60.6023 -33.4116 -162.598 -33.4116 36.829 -169.185 -162.598 -169.185 422.833 GPRESSURE: 48057000 212.669 179.88 -130.838 -141.972 36.4227 -127.201 -325.782 -14.3077 347.728 PRESSAVG: 48057000 -3.51009 -39.6703 -82.6888 -39.6703 -67.7366 14.8015 -82.6888 14.8015 -8.43185 GPRESSAVG: 48057000 -3.58027 -38.6712 -82.8087 -41.3004 -68.2898 13.9284 -83.72 13.8794 -10.4677 TIMING: 48057000 CPU: 60186.3, 0.00841785/step Wall: 60186.3, 0.00841785/step, 4.5433 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48057000 1929.3227 10282.4350 6858.6996 89.6816 -67493.5226 -563.6360 0.0000 0.0000 22068.5194 -26828.5002 311.8614 -48897.0197 -26657.9054 310.9337 173.4215 198.9398 311585.0439 -26.5595 -27.4459 PRESSURE: 48057500 -24.9631 252.512 -18.5559 252.512 595.458 75.7023 -18.5559 75.7023 -623.839 GPRESSURE: 48057500 -47.8571 6.97201 145.941 355.311 532.373 59.6747 232.65 184.466 -506.962 PRESSAVG: 48057500 -68.7925 13.196 -7.94284 13.196 26.9198 -50.9325 -7.94284 -50.9325 2.76168 GPRESSAVG: 48057500 -69.1289 12.3683 -8.02934 12.3772 27.7656 -50.6322 -9.59044 -52.0255 2.51137 TIMING: 48057500 CPU: 60190.5, 0.00838717/step Wall: 60190.5, 0.00838717/step, 4.52558 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48057500 1895.5698 10397.1020 6841.7286 88.0410 -67712.3391 -585.6283 0.0000 0.0000 21979.1910 -27096.3350 310.5990 -49075.5260 -26917.9985 311.0489 -17.7813 -7.4823 312231.6608 -13.0370 -12.9506 LDB: ============= START OF LOAD BALANCING ============== 60196.1 LDB: ============== END OF LOAD BALANCING =============== 60196.1 LDB: =============== DONE WITH MIGRATION ================ 60196.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60196.4 LDB: Largest compute 754 load 0.040608 is 13.7% of average load 0.295914 LDB: Average compute 0.010183 is 3.4% of average load 0.295914 LDB: TIME 60196.4 LOAD: AVG 0.295914 MAX 0.321585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60196.5 LOAD: AVG 0.295914 MAX 0.321585 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60196.5 LOAD: AVG 0.295914 MAX 0.311163 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60196.5 LDB: =============== DONE WITH MIGRATION ================ 60196.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48058000 -499.254 31.3295 -289.983 31.3295 -28.9587 -511.019 -289.983 -511.019 137.52 GPRESSURE: 48058000 -317.091 -159.356 -147.377 -154.129 -91.4273 -341.515 -122.577 -486.679 109.515 PRESSAVG: 48058000 -36.665 -9.36938 -4.94103 -9.36938 22.2046 -41.9422 -4.94103 -41.9422 -7.65963 GPRESSAVG: 48058000 -36.1791 -10.6844 -5.62021 -10.9499 23.5095 -41.0623 -4.97273 -42.0913 -7.93821 TIMING: 48058000 CPU: 60194.7, 0.00841205/step Wall: 60194.7, 0.00841205/step, 4.53783 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48058000 1873.6582 10406.6772 6839.2455 82.9257 -67595.7464 -540.7681 0.0000 0.0000 22092.0782 -26841.9298 312.1943 -48934.0080 -26673.1540 310.6006 -130.2310 -99.6676 312994.1152 -7.3734 -6.8693 PRESSURE: 48058500 317.744 121.638 190.836 121.638 -379.787 -14.5681 190.836 -14.5681 -330.42 GPRESSURE: 48058500 195.915 -104.456 112.685 283.402 -158.458 -28.7478 236.786 -107.221 -350.11 PRESSAVG: 48058500 -2.65938 30.3822 35.4799 30.3822 49.1354 -34.8056 35.4799 -34.8056 17.6956 GPRESSAVG: 48058500 -0.973622 30.8004 35.5317 30.5525 49.7638 -35.9345 35.9117 -34.3078 18.3375 TIMING: 48058500 CPU: 60198.9, 0.00832819/step Wall: 60198.9, 0.00832819/step, 4.49144 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48058500 1852.1503 10338.8129 6838.7676 91.8055 -67448.8640 -713.5133 0.0000 0.0000 22009.8193 -27031.0217 311.0319 -49040.8411 -26854.5761 311.8551 -130.8211 -104.2176 312113.3588 21.3906 22.3759 PRESSURE: 48059000 258.062 -333.481 -166.429 -333.481 -85.9438 -57.7261 -166.429 -57.7261 -333.225 GPRESSURE: 48059000 326.938 -131.194 -295.53 -280.286 11.3246 -8.64182 -389.932 -91.7078 -366.903 PRESSAVG: 48059000 -22.7119 106.786 40.5907 106.786 36.9126 -26.9171 40.5907 -26.9171 32.0929 GPRESSAVG: 48059000 -22.8794 107.684 40.476 108.8 36.5773 -26.0679 41.5259 -28.0648 30.8525 TIMING: 48059000 CPU: 60203.1, 0.00832927/step Wall: 60203.1, 0.00832927/step, 4.49087 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48059000 1900.3883 10373.3913 6821.8286 82.2080 -67234.9136 -796.1417 0.0000 0.0000 22111.9153 -26741.3236 312.4746 -48853.2390 -26564.6589 311.5761 -53.7022 -9.5466 312383.8424 15.4312 14.8501 PRESSURE: 48059500 175.865 -802.591 -114.836 -802.591 -136.508 -440.956 -114.836 -440.956 349.003 GPRESSURE: 48059500 120.974 -662.436 -122.471 -552.754 -29.5994 -517.092 -235.463 -366.252 346.858 PRESSAVG: 48059500 53.5052 37.0655 -31.8541 37.0655 26.7585 7.18798 -31.8541 7.18798 -8.5496 GPRESSAVG: 48059500 52.0171 37.602 -31.3932 36.7912 26.4787 6.49387 -30.9646 9.08474 -6.17017 TIMING: 48059500 CPU: 60207.2, 0.00838318/step Wall: 60207.2, 0.00838318/step, 4.51877 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48059500 1848.4081 10328.8967 6909.4434 78.8545 -67731.0638 -586.8551 0.0000 0.0000 21875.8840 -27276.4322 309.1392 -49152.3162 -27100.1694 311.4502 129.4536 146.0776 311096.3920 23.9047 24.1086 LDB: ============= START OF LOAD BALANCING ============== 60209.5 LDB: ============== END OF LOAD BALANCING =============== 60209.5 LDB: =============== DONE WITH MIGRATION ================ 60209.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60209.8 LDB: Largest compute 952 load 0.041568 is 14.0% of average load 0.297316 LDB: Average compute 0.010244 is 3.4% of average load 0.297316 LDB: TIME 60209.8 LOAD: AVG 0.297316 MAX 0.320366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60209.8 LOAD: AVG 0.297316 MAX 0.320366 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60209.8 LOAD: AVG 0.297316 MAX 0.313125 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60209.8 LDB: =============== DONE WITH MIGRATION ================ 60209.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48060000 WRITING COORDINATES TO RESTART FILE AT STEP 48060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48060000 334.504 305.522 -44.5007 305.522 252.917 220.077 -44.5007 220.077 310.758 GPRESSURE: 48060000 285.517 445.665 -10.7118 154.097 346.052 173.287 -84.8683 104.462 292.05 PRESSAVG: 48060000 64.9617 37.5723 -41.2344 37.5723 12.0085 -21.9873 -41.2344 -21.9873 33.1715 GPRESSAVG: 48060000 66.5355 37.1093 -41.9224 36.2315 12.1543 -21.2491 -41.1037 -24.1011 33.8089 TIMING: 48060000 CPU: 60211.5, 0.0084364/step Wall: 60211.5, 0.0084364/step, 4.54628 hours remaining, 3852.328125 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: 48060000 1833.2399 10315.4557 6797.8937 78.1011 -67902.5533 -508.9671 0.0000 0.0000 22005.5058 -27381.3242 310.9709 -49386.8300 -27202.2703 309.7580 299.3929 307.8731 311071.6592 36.7139 37.4995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48060000 PRESSURE: 48060500 -366.083 4.32967 125.346 4.32967 806.994 -223.615 125.346 -223.615 700.677 GPRESSURE: 48060500 -259.465 -117.583 142.03 154.743 829.721 -196.35 154.329 -117.041 641.865 PRESSAVG: 48060500 10.9633 48.413 22.2229 48.413 12.3017 -30.1147 22.2229 -30.1147 22.7701 GPRESSAVG: 48060500 10.9295 49.2223 21.7277 49.4056 12.2544 -29.8129 21.4522 -30.2642 22.6002 TIMING: 48060500 CPU: 60215.7, 0.0083995/step Wall: 60215.7, 0.0083995/step, 4.52523 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48060500 1915.0912 10384.7341 6818.4038 71.7958 -67946.1453 -409.9979 0.0000 0.0000 21876.5416 -27289.5767 309.1485 -49166.1183 -27121.5784 309.7371 380.5292 404.0407 311821.0372 15.3451 15.2614 PRESSURE: 48061000 342.952 88.025 -109.293 88.025 -927.44 -27.9483 -109.293 -27.9483 465.159 GPRESSURE: 48061000 247.686 -11.4664 85.3065 163.653 -693.663 126.77 -76.33 -36.7813 409.214 PRESSAVG: 48061000 -58.32 61.2915 60.4501 61.2915 30.1054 -31.7139 60.4501 -31.7139 0.820579 GPRESSAVG: 48061000 -59.4416 59.2574 61.4951 60.9883 30.6441 -30.3856 60.6347 -32.643 1.76007 TIMING: 48061000 CPU: 60219.9, 0.00842074/step Wall: 60219.9, 0.00842074/step, 4.5355 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48061000 1867.0121 10149.9000 6850.2686 85.3246 -67768.0996 -765.6180 0.0000 0.0000 22104.0476 -27477.1647 312.3635 -49581.2123 -27297.9247 308.6951 -39.7763 -12.2546 310987.5165 -9.1313 -9.0125 LDB: ============= START OF LOAD BALANCING ============== 60223 LDB: ============== END OF LOAD BALANCING =============== 60223 LDB: =============== DONE WITH MIGRATION ================ 60223 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60223.3 LDB: Largest compute 134 load 0.041254 is 13.9% of average load 0.296557 LDB: Average compute 0.010234 is 3.5% of average load 0.296557 LDB: TIME 60223.3 LOAD: AVG 0.296557 MAX 0.321666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60223.3 LOAD: AVG 0.296557 MAX 0.321666 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60223.3 LOAD: AVG 0.296557 MAX 0.312603 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60223.3 LDB: =============== DONE WITH MIGRATION ================ 60223.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48061500 -210.102 380.508 161.457 380.508 -53.1396 -58.3576 161.457 -58.3576 425.8 GPRESSURE: 48061500 -2.14608 188.101 82.2344 246.379 -136.413 -184.936 93.6436 169.322 324.956 PRESSAVG: 48061500 3.20891 48.892 -34.8605 48.892 55.4629 -25.447 -34.8605 -25.447 -7.76942 GPRESSAVG: 48061500 2.69477 49.8039 -33.7837 50.1368 56.5808 -25.7383 -36.1262 -27.0594 -7.15144 TIMING: 48061500 CPU: 60224.1, 0.00838417/step Wall: 60224.1, 0.00838417/step, 4.51464 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48061500 1834.7792 10539.0724 6861.5942 78.2339 -67713.6625 -717.1026 0.0000 0.0000 21980.6319 -27136.4535 310.6194 -49117.0854 -26959.0335 310.6061 54.1862 62.1322 312128.6888 16.9675 17.3747 PRESSURE: 48062000 -320.375 114.461 507.092 114.461 -57.8995 210.556 507.092 210.556 -174.931 GPRESSURE: 48062000 -159.615 -14.046 277.402 25.3594 -107.09 168.609 416.139 69.3579 -206.438 PRESSAVG: 48062000 -4.27475 56.5066 -19.9682 56.5066 16.3809 72.706 -19.9682 72.706 -7.69487 GPRESSAVG: 48062000 -4.20695 54.9805 -19.8169 54.099 18.1173 71.5276 -20.8521 70.2263 -8.4058 TIMING: 48062000 CPU: 60228.3, 0.00838829/step Wall: 60228.3, 0.00838829/step, 4.5157 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48062000 1848.6997 10386.5323 6907.1603 77.1759 -67836.5162 -594.3975 0.0000 0.0000 21947.9079 -27263.4376 310.1570 -49211.3455 -27091.3691 310.8204 -184.4019 -157.7141 311096.8425 1.4704 1.8349 PRESSURE: 48062500 164.431 198.177 -26.3149 198.177 -562.61 -313.513 -26.3149 -313.513 269.318 GPRESSURE: 48062500 166.607 237.98 56.4201 191.535 -489.86 -266.708 -88.4999 -222.629 237.774 PRESSAVG: 48062500 -33.6271 -31.7887 43.938 -31.7887 63.1342 2.26163 43.938 2.26163 -18.1524 GPRESSAVG: 48062500 -34.1158 -29.9513 45.2531 -29.8302 64.4291 2.86711 45.7851 2.3686 -19.763 TIMING: 48062500 CPU: 60232.5, 0.00840777/step Wall: 60232.5, 0.00840777/step, 4.52501 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48062500 1876.3803 10386.5697 6856.5152 83.1590 -67779.5449 -630.2181 0.0000 0.0000 21972.9657 -27234.1731 310.5111 -49207.1388 -27052.2232 309.5581 -42.9538 -28.4931 310695.7866 3.7849 3.5167 LDB: ============= START OF LOAD BALANCING ============== 60236.4 LDB: ============== END OF LOAD BALANCING =============== 60236.4 LDB: =============== DONE WITH MIGRATION ================ 60236.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60236.7 LDB: Largest compute 138 load 0.041229 is 13.9% of average load 0.296859 LDB: Average compute 0.010218 is 3.4% of average load 0.296859 LDB: TIME 60236.7 LOAD: AVG 0.296859 MAX 0.318897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60236.7 LOAD: AVG 0.296859 MAX 0.318897 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60236.7 LOAD: AVG 0.296859 MAX 0.312521 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60236.7 LDB: =============== DONE WITH MIGRATION ================ 60236.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48063000 -44.1727 -146.353 -112.925 -146.353 -804.99 -77.2144 -112.925 -77.2144 -71.4436 GPRESSURE: 48063000 62.0879 -136.777 -204.984 -40.0578 -736.288 -159.366 -105.738 -119.521 -137.971 PRESSAVG: 48063000 -44.0471 9.6527 8.03307 9.6527 32.6427 -74.4658 8.03307 -74.4658 -27.198 GPRESSAVG: 48063000 -46.3988 7.14038 6.97745 12.3514 31.835 -73.5779 8.5786 -76.2399 -26.3853 TIMING: 48063000 CPU: 60236.7, 0.00846136/step Wall: 60236.7, 0.00846136/step, 4.55268 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48063000 1836.7532 10414.9822 6866.0419 85.6324 -67747.4756 -556.2122 0.0000 0.0000 22055.9094 -27044.3687 311.6832 -49100.2781 -26856.0202 310.7192 -306.8689 -270.7237 312621.5905 -12.8675 -13.6497 PRESSURE: 48063500 -132.063 -121.19 -183.921 -121.19 -128.709 -89.3695 -183.921 -89.3695 -156.497 GPRESSURE: 48063500 -215.445 -3.91317 -12.2311 -164.284 38.5896 -57.9902 -350.121 -131.731 -151.169 PRESSAVG: 48063500 -25.5543 27.2207 -15.5794 27.2207 70.3499 -39.1081 -15.5794 -39.1081 -6.4839 GPRESSAVG: 48063500 -26.4847 28.6399 -15.3753 27.1967 71.3827 -39.2959 -13.4123 -39.3758 -6.52835 TIMING: 48063500 CPU: 60240.9, 0.00837235/step Wall: 60240.9, 0.00837235/step, 4.50363 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48063500 1890.3383 10440.6839 6840.0902 85.2720 -67596.3216 -716.5725 0.0000 0.0000 21899.2543 -27157.2553 309.4694 -49056.5096 -26981.7652 311.3831 -139.0900 -109.3415 311653.9413 12.7706 12.7899 PRESSURE: 48064000 227.576 -178.772 84.8172 -178.772 199.961 178.236 84.8172 178.236 239.425 GPRESSURE: 48064000 284.627 -252.988 -63.4499 -141.336 148.585 50.954 -131.463 152.565 246.035 PRESSAVG: 48064000 -50.0537 52.8567 29.5303 52.8567 42.4374 16.6768 29.5303 16.6768 7.14418 GPRESSAVG: 48064000 -48.3281 51.6225 27.5948 54.7699 39.7388 15.9026 28.4156 13.7193 7.73741 TIMING: 48064000 CPU: 60245.1, 0.00841884/step Wall: 60245.1, 0.00841884/step, 4.52746 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48064000 1858.4189 10347.8710 6901.1101 88.9800 -67830.3560 -631.0841 0.0000 0.0000 21907.4541 -27357.6060 309.5853 -49265.0600 -27190.6256 309.8201 222.3208 226.4157 311368.1713 -0.1574 -0.2840 LDB: ============= START OF LOAD BALANCING ============== 60249.8 LDB: ============== END OF LOAD BALANCING =============== 60249.8 LDB: =============== DONE WITH MIGRATION ================ 60249.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60250.2 LDB: Largest compute 754 load 0.042680 is 14.5% of average load 0.295186 LDB: Average compute 0.010182 is 3.4% of average load 0.295186 LDB: TIME 60250.2 LOAD: AVG 0.295186 MAX 0.32212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60250.2 LOAD: AVG 0.295186 MAX 0.32212 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60250.2 LOAD: AVG 0.295186 MAX 0.31116 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60250.2 LDB: =============== DONE WITH MIGRATION ================ 60250.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48064500 112.565 -118.504 -248.511 -118.504 170.009 49.5393 -248.511 49.5393 486.073 GPRESSURE: 48064500 428.741 5.11336 -86.0245 -136.778 245.535 -66.5024 -220.354 119.625 197.187 PRESSAVG: 48064500 30.1648 -10.5868 24.1028 -10.5868 -9.07901 -32.7952 24.1028 -32.7952 -4.39337 GPRESSAVG: 48064500 29.8898 -6.8546 26.475 -10.754 -8.1758 -30.5142 22.9832 -33.3677 -5.49401 TIMING: 48064500 CPU: 60249.3, 0.00842406/step Wall: 60249.3, 0.00842406/step, 4.5291 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48064500 1851.8775 10371.8053 6874.0946 86.4693 -68208.4205 -275.8737 0.0000 0.0000 22083.5233 -27216.5241 312.0734 -49300.0474 -27058.1461 309.3105 256.2155 290.4875 311444.6288 5.5641 5.4067 WRITING COORDINATES TO DCD FILE AT STEP 48065000 WRITING COORDINATES TO RESTART FILE AT STEP 48065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48065000 146.906 498.07 627.21 498.07 -25.7329 -102.24 627.21 -102.24 263.213 GPRESSURE: 48065000 181.603 463.382 624.42 172.879 -60.5156 -66.4135 612.911 -98.2887 264.718 PRESSAVG: 48065000 -2.93563 -11.6522 -7.0021 -11.6522 -60.9737 -35.6591 -7.0021 -35.6591 25.3771 GPRESSAVG: 48065000 -4.20273 -13.8358 -7.76922 -13.8644 -61.8156 -35.4518 -8.3236 -37.0692 28.6618 TIMING: 48065000 CPU: 60253.5, 0.00841499/step Wall: 60253.5, 0.00841499/step, 4.52306 hours remaining, 3852.328125 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: 48065000 1855.2404 10455.7206 6901.0378 83.5839 -67819.9254 -625.2838 0.0000 0.0000 21969.4156 -27180.2109 310.4609 -49149.6265 -27004.8691 310.0886 128.1287 128.6019 311750.6256 -12.8441 -12.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48065000 PRESSURE: 48065500 -4.80161 -300.448 215.538 -300.448 -443.485 -152.202 215.538 -152.202 16.7666 GPRESSURE: 48065500 39.1739 -280.348 124.162 -316.555 -457.797 -300.893 355.023 23.9274 -24.0254 PRESSAVG: 48065500 -0.178294 -22.9799 44.1398 -22.9799 -37.3301 8.73051 44.1398 8.73051 -11.2849 GPRESSAVG: 48065500 -0.705385 -22.8513 42.0977 -22.3884 -36.2736 7.88876 47.047 8.98676 -11.5899 TIMING: 48065500 CPU: 60257.7, 0.00836408/step Wall: 60257.7, 0.00836409/step, 4.49453 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48065500 1900.2169 10298.4860 6845.1679 81.0023 -68003.0176 -605.8172 0.0000 0.0000 22020.6800 -27463.2818 311.1853 -49483.9618 -27285.7671 309.5347 -143.8399 -147.5496 310639.1027 -16.2644 -16.1896 LDB: ============= START OF LOAD BALANCING ============== 60263.3 LDB: ============== END OF LOAD BALANCING =============== 60263.3 LDB: =============== DONE WITH MIGRATION ================ 60263.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60263.6 LDB: Largest compute 754 load 0.041715 is 14.0% of average load 0.296962 LDB: Average compute 0.010195 is 3.4% of average load 0.296962 LDB: TIME 60263.6 LOAD: AVG 0.296962 MAX 0.323471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60263.6 LOAD: AVG 0.296962 MAX 0.323471 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60263.6 LOAD: AVG 0.296962 MAX 0.313182 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60263.6 LDB: =============== DONE WITH MIGRATION ================ 60263.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48066000 -796.687 345.072 -238.879 345.072 -248.532 75.8405 -238.879 75.8405 -173.504 GPRESSURE: 48066000 -734.525 228.594 -346 547.962 -165.695 -42.9765 -32.5217 132.784 -320.867 PRESSAVG: 48066000 -45.1272 -20.9977 24.6729 -20.9977 -3.40266 13.3415 24.6729 13.3415 -13.21 GPRESSAVG: 48066000 -45.9439 -21.6298 25.726 -21.3959 -2.95551 13.3724 25.3666 14.8438 -13.0782 TIMING: 48066000 CPU: 60261.9, 0.00836934/step Wall: 60261.9, 0.00836934/step, 4.49619 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48066000 1835.2015 10452.1803 6822.7643 86.5265 -67715.9957 -620.0637 0.0000 0.0000 21964.7473 -27174.6396 310.3949 -49139.3869 -27007.0170 310.0012 -406.2411 -407.0290 312486.7767 -20.5799 -20.6592 PRESSURE: 48066500 -334.648 -10.338 279.35 -10.338 193.661 400.275 279.35 400.275 -249.683 GPRESSURE: 48066500 -475.866 37.3764 140.604 14.3941 248.548 299.886 202.796 493.517 -202.487 PRESSAVG: 48066500 47.2196 -12.291 -10.3131 -12.291 2.61672 16.6511 -10.3131 16.6511 21.8017 GPRESSAVG: 48066500 45.4206 -12.1407 -9.90339 -11.2308 1.80343 16.5163 -8.51156 17.2049 21.1714 TIMING: 48066500 CPU: 60266.1, 0.00834909/step Wall: 60266.1, 0.00834909/step, 4.48416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48066500 1936.8108 10361.1903 6862.4829 82.8169 -68245.7656 -379.9809 0.0000 0.0000 21842.2491 -27540.1964 308.6639 -49382.4455 -27361.2076 308.8175 -130.2233 -143.2683 311049.1027 23.8794 22.7985 PRESSURE: 48067000 -547.258 -20.6274 228.537 -20.6274 -71.5997 -249.091 228.537 -249.091 -309.963 GPRESSURE: 48067000 -582.685 -82.422 244.005 -24.9994 -0.793994 -404.904 276.294 -231.472 -266.457 PRESSAVG: 48067000 -55.6316 17.3297 49.3959 17.3297 33.9056 -14.1543 49.3959 -14.1543 0.826742 GPRESSAVG: 48067000 -56.5407 13.602 50.6722 17.2836 34.6325 -13.9734 47.6926 -13.261 1.38558 TIMING: 48067000 CPU: 60270.2, 0.00835521/step Wall: 60270.2, 0.00835521/step, 4.48628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48067000 1905.0318 10275.0512 6777.3913 98.1716 -67912.3232 -556.7975 0.0000 0.0000 21902.8220 -27510.6528 309.5198 -49413.4748 -27324.2743 308.7848 -309.6070 -283.3121 311856.9654 -6.9664 -6.8409 PRESSURE: 48067500 64.1993 -145.879 -227.258 -145.879 -922.349 324.055 -227.258 324.055 -505.507 GPRESSURE: 48067500 -39.5001 -319.067 -62.2032 -42.8368 -706.514 337.732 -244.008 299.553 -592.355 PRESSAVG: 48067500 45.9948 37.1534 38.8328 37.1534 -7.96328 8.46222 38.8328 8.46222 5.67437 GPRESSAVG: 48067500 46.8122 39.1115 39.4818 36.1013 -8.1802 8.12174 40.7076 9.21854 5.51691 TIMING: 48067500 CPU: 60274.4, 0.00839638/step Wall: 60274.4, 0.00839639/step, 4.50723 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48067500 1838.4197 10360.6535 6901.4834 87.0087 -67849.3703 -614.0129 0.0000 0.0000 22023.9025 -27251.9154 311.2309 -49275.8179 -27082.2466 309.4897 -454.5524 -446.1232 310690.3688 14.5686 14.7163 LDB: ============= START OF LOAD BALANCING ============== 60276.7 LDB: ============== END OF LOAD BALANCING =============== 60276.7 LDB: =============== DONE WITH MIGRATION ================ 60276.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60277 LDB: Largest compute 952 load 0.042895 is 14.5% of average load 0.296680 LDB: Average compute 0.010224 is 3.4% of average load 0.296680 LDB: TIME 60277 LOAD: AVG 0.29668 MAX 0.319221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60277 LOAD: AVG 0.29668 MAX 0.319221 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60277 LOAD: AVG 0.29668 MAX 0.312793 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60277 LDB: =============== DONE WITH MIGRATION ================ 60277 Info: useSync: 1 useProxySync: 0 PRESSURE: 48068000 -77.8784 -159.646 -163.84 -159.646 -63.6268 26.9911 -163.84 26.9911 -329.898 GPRESSURE: 48068000 -136.473 -88.9254 -152.579 175.171 87.873 -86.182 -265.657 20.1285 -332.589 PRESSAVG: 48068000 -27.0506 4.57199 -59.7175 4.57199 -12.2092 -3.54044 -59.7175 -3.54044 -4.93727 GPRESSAVG: 48068000 -27.2428 1.49645 -61.0265 7.89352 -13.4658 -2.15972 -60.4521 -2.85009 -3.70406 TIMING: 48068000 CPU: 60278.6, 0.0084351/step Wall: 60278.6, 0.0084351/step, 4.52684 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48068000 1847.0831 10380.8345 6848.9130 74.3907 -67587.1644 -670.7487 0.0000 0.0000 21948.2243 -27158.4674 310.1614 -49106.6917 -26981.6688 310.0048 -157.1342 -127.0630 311969.2965 -14.7323 -14.8042 PRESSURE: 48068500 -535.135 35.8487 291.907 35.8487 -544.319 -57.0799 291.907 -57.0799 -412.08 GPRESSURE: 48068500 -366.828 -137.425 249.154 97.3885 -685.28 -220.715 235.204 -128.202 -435.43 PRESSAVG: 48068500 20.0303 -31.145 65.0174 -31.145 -16.7294 -28.6841 65.0174 -28.6841 0.136154 GPRESSAVG: 48068500 20.1228 -29.9861 66.9784 -32.1569 -17.7269 -28.6764 64.1461 -29.2246 0.292254 TIMING: 48068500 CPU: 60282.8, 0.00836784/step Wall: 60282.8, 0.00836784/step, 4.48958 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48068500 1873.4324 10309.1137 6797.0526 87.2572 -67574.6514 -605.6725 0.0000 0.0000 22196.4308 -26917.0372 313.6690 -49113.4680 -26740.3010 311.4127 -497.1781 -495.8459 312585.9618 1.1457 0.8960 PRESSURE: 48069000 -452.804 275.108 244.531 275.108 245.413 -362.684 244.531 -362.684 -760.054 GPRESSURE: 48069000 -268.657 328.647 179.466 281.353 134.169 -319.607 142.887 -407.584 -655.608 PRESSAVG: 48069000 56.8512 -61.4041 37.6597 -61.4041 -54.7441 -13.3587 37.6597 -13.3587 16.7264 GPRESSAVG: 48069000 57.5332 -60.1799 40.1721 -59.3997 -54.9947 -14.3205 36.7797 -13.409 18.1331 TIMING: 48069000 CPU: 60287, 0.00840844/step Wall: 60287, 0.00840844/step, 4.51019 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48069000 1861.0705 10309.3085 6837.9583 82.5110 -67831.4683 -419.4639 0.0000 0.0000 22008.1018 -27151.9821 311.0076 -49160.0839 -26986.4695 310.4690 -322.4819 -263.3654 312227.1236 6.2778 6.8905 LDB: ============= START OF LOAD BALANCING ============== 60290.1 LDB: ============== END OF LOAD BALANCING =============== 60290.1 LDB: =============== DONE WITH MIGRATION ================ 60290.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60290.5 LDB: Largest compute 952 load 0.041724 is 14.1% of average load 0.296652 LDB: Average compute 0.010216 is 3.4% of average load 0.296652 LDB: TIME 60290.5 LOAD: AVG 0.296652 MAX 0.321668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60290.5 LOAD: AVG 0.296652 MAX 0.321668 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60290.5 LOAD: AVG 0.296652 MAX 0.312768 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60290.5 LDB: =============== DONE WITH MIGRATION ================ 60290.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48069500 112.909 128.247 201.312 128.247 136.332 -2.08413 201.312 -2.08413 453.234 GPRESSURE: 48069500 305.467 3.51097 111.195 52.1727 161.563 40.7412 246.177 1.36548 290.459 PRESSAVG: 48069500 17.9783 -1.36666 27.7133 -1.36666 -23.2005 -56.4084 27.7133 -56.4084 4.72031 GPRESSAVG: 48069500 19.2657 -2.80644 24.4032 -1.06379 -23.2188 -55.967 30.9075 -58.5127 3.89117 TIMING: 48069500 CPU: 60291.3, 0.00844996/step Wall: 60291.3, 0.00844996/step, 4.53129 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48069500 1827.5637 10310.8426 6794.9699 79.8509 -67819.5202 -515.9841 0.0000 0.0000 22034.9322 -27287.3451 311.3868 -49322.2772 -27121.6860 310.1059 234.1584 252.4961 311414.0972 -0.1673 -0.0206 WRITING COORDINATES TO DCD FILE AT STEP 48070000 WRITING COORDINATES TO RESTART FILE AT STEP 48070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48070000 -299.882 -86.1886 20.87 -86.1886 -152.117 41.991 20.87 41.991 77.8625 GPRESSURE: 48070000 -242.516 -405.237 -35.4269 150.239 -148.668 35.7533 -226.077 24.8214 65.4026 PRESSAVG: 48070000 4.42537 54.1647 44.9502 54.1647 5.27197 39.0036 44.9502 39.0036 14.3389 GPRESSAVG: 48070000 2.22222 52.2509 46.5638 54.6655 7.50938 39.2193 42.4405 38.6465 14.3303 TIMING: 48070000 CPU: 60295.5, 0.00852216/step Wall: 60295.5, 0.00852216/step, 4.56882 hours remaining, 3852.328125 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: 48070000 1897.1544 10350.8457 6830.1419 70.4088 -67717.8366 -682.0542 0.0000 0.0000 21793.2017 -27458.1383 307.9707 -49251.3400 -27287.1276 309.3693 -124.7120 -108.5937 310613.1424 8.0121 8.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48070000 PRESSURE: 48070500 -1.30964 124.239 38.3612 124.239 -458.067 -176.268 38.3612 -176.268 -145.26 GPRESSURE: 48070500 101.561 186.039 39.0178 -46.2521 -457.375 -285.884 -97.0288 -77.7155 -222.289 PRESSAVG: 48070500 47.6257 0.0460446 61.661 0.0460446 -61.9191 36.6102 61.661 36.6102 20.8327 GPRESSAVG: 48070500 49.1577 3.12949 63.7591 1.25412 -61.0017 35.5847 60.2599 36.91 19.4572 TIMING: 48070500 CPU: 60299.9, 0.00866212/step Wall: 60299.9, 0.00866212/step, 4.64266 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48070500 1835.3442 10386.6456 6835.1430 96.7073 -67843.8315 -531.2381 0.0000 0.0000 22035.0138 -27186.2157 311.3879 -49221.2294 -27007.9955 309.3974 -201.5456 -192.7007 312066.9599 2.1797 2.5377 LDB: ============= START OF LOAD BALANCING ============== 60303.8 LDB: ============== END OF LOAD BALANCING =============== 60303.8 LDB: =============== DONE WITH MIGRATION ================ 60303.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60304.1 LDB: Largest compute 952 load 0.039653 is 13.4% of average load 0.296203 LDB: Average compute 0.010215 is 3.4% of average load 0.296203 LDB: TIME 60304.1 LOAD: AVG 0.296203 MAX 0.323517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60304.1 LOAD: AVG 0.296203 MAX 0.323517 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60304.1 LOAD: AVG 0.296203 MAX 0.31143 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60304.1 LDB: =============== DONE WITH MIGRATION ================ 60304.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48071000 67.4963 -83.3098 99.2763 -83.3098 751.192 123.761 99.2763 123.761 -25.6747 GPRESSURE: 48071000 108.003 -25.236 188.234 -107.156 466.298 95.3968 309.571 229.531 154.396 PRESSAVG: 48071000 27.2211 -15.9009 31.9517 -15.9009 -23.6918 -25.6907 31.9517 -25.6907 1.47733 GPRESSAVG: 48071000 27.1932 -12.9733 31.3848 -16.5034 -23.9767 -25.2921 33.9866 -26.109 1.24544 TIMING: 48071000 CPU: 60304.1, 0.00849848/step Wall: 60304.1, 0.00849847/step, 4.55377 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48071000 1906.3726 10401.4883 6880.7565 77.1055 -67687.0856 -684.4946 0.0000 0.0000 22011.2855 -27094.5719 311.0526 -49105.8574 -26915.7368 310.8154 264.3377 242.8988 310695.8475 1.6689 1.4873 PRESSURE: 48071500 -13.3643 131.021 19.9033 131.021 -71.7679 22.4155 19.9033 22.4155 -404.354 GPRESSURE: 48071500 -44.6968 87.3639 6.51888 154.354 -16.551 31.9334 88.8599 142.597 -294.144 PRESSAVG: 48071500 -17.8896 49.2331 8.25883 49.2331 12.4401 -27.627 8.25883 -27.627 35.5732 GPRESSAVG: 48071500 -18.9048 47.8933 9.38827 48.1956 13.4842 -28.0685 7.24723 -26.5754 34.4636 TIMING: 48071500 CPU: 60308.3, 0.00840704/step Wall: 60308.3, 0.00840704/step, 4.50361 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48071500 1864.7326 10340.3564 6831.6207 82.7516 -67758.9001 -593.5727 0.0000 0.0000 22170.8895 -27062.1219 313.3080 -49233.0114 -26883.9293 311.6495 -163.1622 -118.4641 311934.2653 10.0412 9.6810 PRESSURE: 48072000 395.196 169.461 -104.711 169.461 415.379 164.809 -104.711 164.809 459.915 GPRESSURE: 48072000 408.136 243.768 -95.5437 122.452 460.545 -3.8293 -137.95 155.499 456.991 PRESSAVG: 48072000 -32.2003 9.2247 8.82289 9.2247 33.9711 18.5581 8.82289 18.5581 27.5168 GPRESSAVG: 48072000 -33.0916 7.92313 7.65452 8.67105 36.0499 17.0321 7.25401 19.0768 26.978 TIMING: 48072000 CPU: 60312.5, 0.00846331/step Wall: 60312.5, 0.00846331/step, 4.53257 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48072000 1841.2003 10352.2859 6888.9793 84.2841 -67575.3812 -580.6154 0.0000 0.0000 22178.2772 -26810.9697 313.4124 -48989.2469 -26639.8035 311.6629 423.4967 441.8906 311094.2586 9.7625 9.9788 LDB: ============= START OF LOAD BALANCING ============== 60317.3 LDB: ============== END OF LOAD BALANCING =============== 60317.3 LDB: =============== DONE WITH MIGRATION ================ 60317.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60317.7 LDB: Largest compute 754 load 0.041525 is 14.0% of average load 0.296324 LDB: Average compute 0.010198 is 3.4% of average load 0.296324 LDB: TIME 60317.7 LOAD: AVG 0.296324 MAX 0.318781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60317.7 LOAD: AVG 0.296324 MAX 0.318781 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60317.7 LOAD: AVG 0.296324 MAX 0.312481 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60317.7 LDB: =============== DONE WITH MIGRATION ================ 60317.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48072500 -891.25 -233.858 -395.058 -233.858 -458.393 22.1792 -395.058 22.1792 -174.878 GPRESSURE: 48072500 -879.864 -366.214 -305.865 -149.703 -333.342 35.4326 -389.858 173.922 -321.647 PRESSAVG: 48072500 -59.2967 34.5609 -31.0742 34.5609 -22.4039 -27.4401 -31.0742 -27.4401 31.3714 GPRESSAVG: 48072500 -57.959 36.2149 -30.0179 36.376 -24.4386 -30.2438 -30.4885 -27.1204 31.8547 TIMING: 48072500 CPU: 60316.8, 0.00851446/step Wall: 60316.8, 0.00851446/step, 4.55878 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48072500 1874.3454 10323.2282 6884.5187 81.7772 -67238.2507 -1105.7197 0.0000 0.0000 21971.6632 -27208.4377 310.4927 -49180.1009 -27034.3151 312.0998 -508.1739 -511.6175 312033.6425 -16.7764 -16.8476 PRESSURE: 48073000 -233.557 427.985 268.614 427.985 -34.7313 404.779 268.614 404.779 86.9922 GPRESSURE: 48073000 -111.78 379.672 233.82 231.952 -75.1607 183.023 599.814 399.516 35.719 PRESSAVG: 48073000 38.6172 51.3502 58.6276 51.3502 16.4421 20.5897 58.6276 20.5897 -34.9755 GPRESSAVG: 48073000 36.1381 49.9273 59.596 50.177 17.8592 19.1882 57.833 21.2205 -34.9749 TIMING: 48073000 CPU: 60321, 0.00837176/step Wall: 60321, 0.00837176/step, 4.48122 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48073000 1924.5112 10393.1897 6837.0986 83.2696 -67851.8943 -582.4068 0.0000 0.0000 22043.0281 -27153.2039 311.5012 -49196.2320 -26977.8698 311.6595 -60.4320 -50.4071 310379.7610 6.6946 6.3408 PRESSURE: 48073500 -500.9 203.206 -132.788 203.206 -365.107 -340.177 -132.788 -340.177 354.903 GPRESSURE: 48073500 -516.668 26.9044 -9.33625 72.2681 -94.5755 -260.172 58.381 -411.922 203.139 PRESSAVG: 48073500 62.3012 54.6907 36.0988 54.6907 -42.0232 6.52516 36.0988 6.52516 5.40438 GPRESSAVG: 48073500 62.38 54.0345 37.5397 52.7872 -41.8501 6.71756 36.953 8.64193 5.44217 TIMING: 48073500 CPU: 60325.2, 0.0084393/step Wall: 60325.2, 0.0084393/step, 4.5162 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48073500 1881.1895 10375.6636 6844.3511 94.8125 -67782.9081 -651.2332 0.0000 0.0000 21950.9586 -27287.1661 310.2001 -49238.1247 -27114.1755 310.8853 -170.3680 -136.0349 311937.3101 8.5608 8.6573 LDB: ============= START OF LOAD BALANCING ============== 60330.8 LDB: ============== END OF LOAD BALANCING =============== 60330.8 LDB: =============== DONE WITH MIGRATION ================ 60330.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60331.1 LDB: Largest compute 952 load 0.040907 is 13.8% of average load 0.296751 LDB: Average compute 0.010203 is 3.4% of average load 0.296751 LDB: TIME 60331.1 LOAD: AVG 0.296751 MAX 0.317399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60331.1 LOAD: AVG 0.296751 MAX 0.317399 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60331.1 LOAD: AVG 0.296751 MAX 0.312353 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60331.1 LDB: =============== DONE WITH MIGRATION ================ 60331.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48074000 -403.062 -116.38 89.8504 -116.38 -27.7475 0.52253 89.8504 0.52253 -353.645 GPRESSURE: 48074000 -467.826 -205.555 211.033 -93.6568 168.768 35.6435 98.3806 43.0112 -417.911 PRESSAVG: 48074000 14.8429 34.7056 56.2976 34.7056 -22.2772 25.7041 56.2976 25.7041 -30.9948 GPRESSAVG: 48074000 13.2335 36.0326 54.9213 33.7656 -21.616 27.9356 55.422 22.2561 -30.7503 TIMING: 48074000 CPU: 60329.4, 0.00835762/step Wall: 60329.4, 0.00835762/step, 4.47133 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48074000 1874.6393 10348.3266 6850.2534 82.2954 -67617.8992 -717.2228 0.0000 0.0000 21862.8985 -27316.7088 308.9557 -49179.6073 -27139.3866 310.0057 -261.4851 -238.9899 311199.0476 -12.8097 -13.0443 PRESSURE: 48074500 -715.736 -19.4256 -5.4621 -19.4256 82.4723 -259.964 -5.4621 -259.964 171.027 GPRESSURE: 48074500 -561.562 -102.745 72.4538 179.909 -20.0292 -302.943 -33.4192 -270.606 246.193 PRESSAVG: 48074500 -19.7307 -22.3868 46.3237 -22.3868 10.1371 36.4102 46.3237 36.4102 -16.4116 GPRESSAVG: 48074500 -21.1716 -21.619 48.0225 -25.699 10.807 35.3472 48.0216 36.3005 -15.0708 TIMING: 48074500 CPU: 60333.5, 0.0083345/step Wall: 60333.5, 0.0083345/step, 4.4578 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48074500 1868.5775 10276.4341 6855.3967 82.2925 -67549.5347 -744.1978 0.0000 0.0000 21954.0689 -27256.9628 310.2440 -49211.0317 -27082.2800 308.9939 -154.0788 -111.7993 311405.5221 -8.6684 -8.4785 WRITING COORDINATES TO DCD FILE AT STEP 48075000 WRITING COORDINATES TO RESTART FILE AT STEP 48075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48075000 -66.0591 -97.2146 26.1464 -97.2146 -556.644 -134.766 26.1464 -134.766 -292.08 GPRESSURE: 48075000 -120.292 -59.0901 -21.5014 34.81 -604.382 -57.6747 -22.8162 -41.425 -104.772 PRESSAVG: 48075000 -60.1794 -1.22273 -42.0643 -1.22273 42.158 44.0262 -42.0643 44.0262 -26.212 GPRESSAVG: 48075000 -61.8564 -1.35231 -43.8153 0.144565 41.2796 43.177 -41.7046 44.2515 -25.1663 TIMING: 48075000 CPU: 60337.8, 0.00849411/step Wall: 60337.8, 0.00849411/step, 4.54199 hours remaining, 3852.328125 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: 48075000 1863.9192 10416.1300 6868.2801 76.7460 -67999.3630 -542.0599 0.0000 0.0000 21882.6714 -27433.6763 309.2351 -49316.3477 -27257.8917 309.7523 -304.9277 -276.4818 311285.6610 -14.7444 -15.2477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48075000 PRESSURE: 48075500 159.527 -265.763 -758.24 -265.763 825.486 -37.8583 -758.24 -37.8583 512.797 GPRESSURE: 48075500 282.38 -203.922 -785.97 -134.315 742.725 -109.358 -481.697 -0.406579 537.775 PRESSAVG: 48075500 6.42484 -5.64854 25.4973 -5.64854 32.9276 10.7398 25.4973 10.7398 -15.7615 GPRESSAVG: 48075500 7.22377 -6.93631 24.1 -4.92066 32.6859 10.513 26.172 12.8703 -16.4452 TIMING: 48075500 CPU: 60342, 0.00841474/step Wall: 60342, 0.00841474/step, 4.49838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48075500 1873.3546 10355.9572 6835.2008 87.0896 -68013.5556 -481.9460 0.0000 0.0000 22201.5692 -27142.3302 313.7416 -49343.8994 -26972.1702 310.2356 499.2700 520.9602 310140.3569 7.8636 7.8215 LDB: ============= START OF LOAD BALANCING ============== 60344.2 LDB: ============== END OF LOAD BALANCING =============== 60344.2 LDB: =============== DONE WITH MIGRATION ================ 60344.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60344.6 LDB: Largest compute 754 load 0.041754 is 14.0% of average load 0.297505 LDB: Average compute 0.010245 is 3.4% of average load 0.297505 LDB: TIME 60344.6 LOAD: AVG 0.297505 MAX 0.32266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60344.6 LOAD: AVG 0.297505 MAX 0.32266 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60344.6 LOAD: AVG 0.297505 MAX 0.313711 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60344.6 LDB: =============== DONE WITH MIGRATION ================ 60344.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48076000 -80.7138 -330.495 198.462 -330.495 -397.921 50.6061 198.462 50.6061 -158.327 GPRESSURE: 48076000 -116.056 -166.693 118.522 -219.844 -342.979 -188.715 219.195 127.68 -181.399 PRESSAVG: 48076000 8.80661 -37.527 20.1919 -37.527 43.4809 27.1421 20.1919 27.1421 12.0022 GPRESSAVG: 48076000 9.51364 -37.059 20.2437 -37.8812 42.4017 26.1637 19.7266 25.5705 10.7747 TIMING: 48076000 CPU: 60346.2, 0.00842925/step Wall: 60346.2, 0.00842925/step, 4.50497 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48076000 1871.3717 10450.3048 6830.3642 78.6586 -67840.9173 -705.0347 0.0000 0.0000 21996.3651 -27318.8875 310.8417 -49315.2526 -27150.8519 310.6146 -212.3207 -213.4781 309896.6906 21.4299 20.8967 PRESSURE: 48076500 246.454 155.15 11.0651 155.15 253.708 87.9117 11.0651 87.9117 -402.29 GPRESSURE: 48076500 361.208 199.854 -65.721 -129.15 171.054 -84.7676 -122.743 205.463 -338.851 PRESSAVG: 48076500 -2.6929 -32.6505 -3.28799 -32.6505 38.2444 12.8717 -3.28799 12.8717 28.9834 GPRESSAVG: 48076500 -2.79087 -35.2347 -2.3303 -34.3343 39.1542 12.5671 -3.42223 12.47 28.8035 TIMING: 48076500 CPU: 60350.4, 0.00840341/step Wall: 60350.4, 0.00840341/step, 4.48999 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48076500 1882.9062 10377.0011 6863.6710 75.0496 -68152.6862 -328.8207 0.0000 0.0000 21905.7193 -27377.1597 309.5608 -49282.8789 -27213.0130 309.3644 32.6239 64.4705 310834.2518 21.5116 21.7223 PRESSURE: 48077000 -243.758 171.87 52.7939 171.87 -26.7502 -154.779 52.7939 -154.779 351.738 GPRESSURE: 48077000 -330.331 293.953 60.1902 118.538 147.836 -26.3828 -35.9454 -55.0462 318.448 PRESSAVG: 48077000 -38.753 -51.9478 -29.2896 -51.9478 36.723 -71.2991 -29.2896 -71.2991 -20.4137 GPRESSAVG: 48077000 -37.5746 -49.9191 -27.3342 -52.7951 36.6114 -71.5074 -28.8725 -70.4776 -19.7825 TIMING: 48077000 CPU: 60354.6, 0.00839207/step Wall: 60354.6, 0.00839207/step, 4.48276 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48077000 1852.9407 10269.7899 6856.5349 85.3158 -67963.8336 -618.2412 0.0000 0.0000 21906.7406 -27610.7528 309.5752 -49517.4934 -27438.4560 310.0917 27.0767 45.3181 309779.0895 -7.4812 -6.9152 LDB: ============= START OF LOAD BALANCING ============== 60357.7 LDB: ============== END OF LOAD BALANCING =============== 60357.7 LDB: =============== DONE WITH MIGRATION ================ 60357.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60358 LDB: Largest compute 3235 load 0.040107 is 13.4% of average load 0.298718 LDB: Average compute 0.010266 is 3.4% of average load 0.298718 LDB: TIME 60358 LOAD: AVG 0.298718 MAX 0.326566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60358 LOAD: AVG 0.298718 MAX 0.326566 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60358 LOAD: AVG 0.298718 MAX 0.315014 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60358 LDB: =============== DONE WITH MIGRATION ================ 60358 Info: useSync: 1 useProxySync: 0 PRESSURE: 48077500 206.058 -100.852 225.993 -100.852 -188.272 496.02 225.993 496.02 -716.899 GPRESSURE: 48077500 175.397 -230.187 78.8574 -152.373 -173.687 300.966 72.4416 471.823 -646.854 PRESSAVG: 48077500 -0.769622 -52.583 -36.4419 -52.583 -0.303952 -35.213 -36.4419 -35.213 16.5308 GPRESSAVG: 48077500 -0.794103 -53.15 -36.2799 -53.013 -0.614611 -33.5245 -37.4356 -33.8869 16.915 TIMING: 48077500 CPU: 60358.8, 0.00841234/step Wall: 60358.8, 0.00841234/step, 4.49242 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48077500 1939.6912 10404.3782 6932.6068 79.7204 -68154.6056 -504.9053 0.0000 0.0000 22045.5074 -27257.6069 311.5362 -49303.1143 -27076.1805 310.4096 -233.0373 -215.0477 311183.0950 5.1524 5.1688 PRESSURE: 48078000 -146.515 -127.398 409.936 -127.398 60.806 -19.0797 409.936 -19.0797 -383.648 GPRESSURE: 48078000 -169.292 -100.815 239.014 -105.138 -7.31468 -30.8483 482.913 134.344 -236.984 PRESSAVG: 48078000 -50.149 -30.0007 9.74346 -30.0007 76.6682 -32.9724 9.74346 -32.9724 -12.3425 GPRESSAVG: 48078000 -50.9832 -30.1234 7.84271 -29.5299 76.6734 -34.1483 10.1725 -34.0946 -12.6631 TIMING: 48078000 CPU: 60363, 0.00844909/step Wall: 60363, 0.00844909/step, 4.51088 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48078000 1861.2912 10391.1019 6904.5109 73.9835 -67795.1442 -872.1846 0.0000 0.0000 21899.1637 -27537.2776 309.4681 -49436.4413 -27358.3277 310.0322 -156.4523 -137.8636 309710.8837 4.7256 4.3424 PRESSURE: 48078500 -114.206 -196.818 104.705 -196.818 -492.951 -145.319 104.705 -145.319 375.962 GPRESSURE: 48078500 -218.775 -85.0143 80.7121 47.7045 -337.975 -141.29 102.887 25.6631 358.895 PRESSAVG: 48078500 -44.781 -0.876254 -49.111 -0.876254 5.03528 -11.567 -49.111 -11.567 29.2895 GPRESSAVG: 48078500 -46.9478 -2.50962 -48.6364 0.00996273 4.88346 -10.3836 -50.8802 -13.6224 31.2963 TIMING: 48078500 CPU: 60367.2, 0.00839982/step Wall: 60367.2, 0.00839982/step, 4.4834 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48078500 1896.4836 10275.1663 6823.9843 86.5246 -67965.5117 -638.5268 0.0000 0.0000 22029.5841 -27492.2956 311.3112 -49521.8797 -27317.7959 309.2088 -77.0650 -65.9515 311297.1535 -3.4854 -3.5893 LDB: ============= START OF LOAD BALANCING ============== 60371.1 LDB: ============== END OF LOAD BALANCING =============== 60371.1 LDB: =============== DONE WITH MIGRATION ================ 60371.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60371.5 LDB: Largest compute 754 load 0.040864 is 13.7% of average load 0.297848 LDB: Average compute 0.010240 is 3.4% of average load 0.297848 LDB: TIME 60371.5 LOAD: AVG 0.297848 MAX 0.32543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60371.5 LOAD: AVG 0.297848 MAX 0.32543 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60371.5 LOAD: AVG 0.297848 MAX 0.313402 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60371.5 LDB: =============== DONE WITH MIGRATION ================ 60371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48079000 -234.874 200.227 284.604 200.227 229.942 -17.1661 284.604 -17.1661 493.39 GPRESSURE: 48079000 -104.896 68.2709 313.346 285.94 37.4989 103.064 141.466 -116.86 631.7 PRESSAVG: 48079000 -26.4811 57.5971 -31.6817 57.5971 14.798 -15.8174 -31.6817 -15.8174 10.1501 GPRESSAVG: 48079000 -25.4918 57.8548 -33.8351 57.2619 13.6291 -15.6666 -31.8987 -16.691 10.9047 TIMING: 48079000 CPU: 60371.4, 0.00838793/step Wall: 60371.4, 0.00838793/step, 4.47589 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48079000 1868.7824 10318.0562 6881.4766 79.6266 -67826.0315 -691.7469 0.0000 0.0000 21778.9623 -27590.8743 307.7695 -49369.8366 -27424.9883 308.7416 162.8193 188.1009 309060.2396 -0.5110 -0.3193 PRESSURE: 48079500 335.941 185.407 -183.236 185.407 -89.1181 99.3973 -183.236 99.3973 562.027 GPRESSURE: 48079500 126.357 76.2836 -57.0702 109.89 54.2678 -27.1469 -123.068 -62.1903 672.945 PRESSAVG: 48079500 19.072 7.91017 27.9851 7.91017 -10.2336 59.8342 27.9851 59.8342 -8.76499 GPRESSAVG: 48079500 18.4414 10.7326 29.5089 7.41502 -9.33501 60.9475 29.4957 58.9312 -9.25235 TIMING: 48079500 CPU: 60375.6, 0.00836221/step Wall: 60375.6, 0.00836221/step, 4.461 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48079500 1815.2606 10372.5424 6813.7969 75.6197 -67932.6830 -498.7136 0.0000 0.0000 21886.8119 -27467.3652 309.2936 -49354.1771 -27297.7003 308.9630 269.6168 284.5235 309064.4482 0.0245 -0.0486 WRITING COORDINATES TO DCD FILE AT STEP 48080000 WRITING COORDINATES TO RESTART FILE AT STEP 48080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48080000 380.057 395.864 7.00427 395.864 69.3086 207.556 7.00427 207.556 -32.9571 GPRESSURE: 48080000 364.526 177.612 -24.8151 268.994 -0.184902 230.682 257.706 326.289 73.024 PRESSAVG: 48080000 -36.7052 33.432 8.40332 33.432 45.3572 11.0541 8.40332 11.0541 12.6839 GPRESSAVG: 48080000 -35.4608 29.9812 8.0808 34.2996 44.8374 8.70671 8.74883 12.927 12.1888 TIMING: 48080000 CPU: 60379.8, 0.00843712/step Wall: 60379.8, 0.00843712/step, 4.4998 hours remaining, 3852.328125 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: 48080000 1862.2035 10437.5729 6807.2346 89.3790 -67552.9557 -734.8666 0.0000 0.0000 21994.7705 -27096.6619 310.8192 -49091.4324 -26934.5626 310.1605 138.8029 145.7884 310731.9009 7.1120 7.1885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48080000 LDB: ============= START OF LOAD BALANCING ============== 60384.6 LDB: ============== END OF LOAD BALANCING =============== 60384.6 LDB: =============== DONE WITH MIGRATION ================ 60384.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60384.9 LDB: Largest compute 952 load 0.040216 is 13.5% of average load 0.296899 LDB: Average compute 0.010218 is 3.4% of average load 0.296899 LDB: TIME 60384.9 LOAD: AVG 0.296899 MAX 0.314919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60384.9 LOAD: AVG 0.296899 MAX 0.314919 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60384.9 LOAD: AVG 0.296899 MAX 0.312956 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60384.9 LDB: =============== DONE WITH MIGRATION ================ 60384.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48080500 135.398 -362.606 -160.115 -362.606 417.666 168.372 -160.115 168.372 -31.1526 GPRESSURE: 48080500 107.944 -252.192 -236.169 -306.907 388.764 115.192 -110.114 118.67 60.6008 PRESSAVG: 48080500 51.7232 -24.5862 53.7547 -24.5862 4.47888 -102.579 53.7547 -102.579 -6.14473 GPRESSAVG: 48080500 50.4196 -22.8305 53.4115 -23.4942 6.5073 -102.39 51.8074 -104.451 -5.41828 TIMING: 48080500 CPU: 60384, 0.00836194/step Wall: 60384, 0.00836194/step, 4.45854 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48080500 1892.6014 10390.6130 6842.4981 98.9820 -67594.3532 -661.2489 0.0000 0.0000 21953.5845 -27077.3230 310.2372 -49030.9075 -26907.9230 311.3395 173.9706 185.7697 312163.3248 16.6858 17.1696 PRESSURE: 48081000 385.341 -258.16 98.8086 -258.16 39.4656 -104.56 98.8086 -104.56 -396.162 GPRESSURE: 48081000 348.496 -276.808 193.563 -123.066 31.0891 30.4087 189.452 -18.8972 -320.87 PRESSAVG: 48081000 -5.01533 22.1707 33.1793 22.1707 25.367 25.0034 33.1793 25.0034 0.934365 GPRESSAVG: 48081000 -4.73537 20.825 33.1681 21.7874 25.3566 25.6155 33.9791 29.5952 1.24188 TIMING: 48081000 CPU: 60388.2, 0.0083461/step Wall: 60388.2, 0.0083461/step, 4.44894 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48081000 1854.0120 10374.4339 6872.8949 81.4015 -68021.9575 -460.4971 0.0000 0.0000 21899.9274 -27399.7849 309.4789 -49299.7123 -27230.7168 309.3093 9.5481 19.5715 310721.4868 7.0953 7.2877 PRESSURE: 48081500 293.469 -88.6678 -346.637 -88.6678 -57.9061 -190.482 -346.637 -190.482 -683.022 GPRESSURE: 48081500 248.564 -28.9819 -138.265 -120.061 81.0293 -113.787 -187.706 -50.575 -729.994 PRESSAVG: 48081500 6.01696 56.8076 -22.9384 56.8076 1.09691 -12.5872 -22.9384 -12.5872 -9.31415 GPRESSAVG: 48081500 6.74361 56.2952 -22.3418 56.5203 0.98797 -13.1683 -22.2581 -13.4319 -10.5702 TIMING: 48081500 CPU: 60392.4, 0.00843621/step Wall: 60392.4, 0.00843621/step, 4.4958 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48081500 1885.3360 10435.6374 6822.1341 84.7326 -67514.9805 -707.1772 0.0000 0.0000 21702.5081 -27291.8094 306.6891 -48994.3175 -27118.8265 308.9908 -149.1528 -133.4668 311394.3507 -0.7334 -0.9462 LDB: ============= START OF LOAD BALANCING ============== 60398 LDB: ============== END OF LOAD BALANCING =============== 60398 LDB: =============== DONE WITH MIGRATION ================ 60398 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60398.4 LDB: Largest compute 952 load 0.039907 is 13.4% of average load 0.297090 LDB: Average compute 0.010242 is 3.4% of average load 0.297090 LDB: TIME 60398.4 LOAD: AVG 0.29709 MAX 0.324782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60398.4 LOAD: AVG 0.29709 MAX 0.324782 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60398.4 LOAD: AVG 0.29709 MAX 0.31337 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60398.4 LDB: =============== DONE WITH MIGRATION ================ 60398.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48082000 487.049 337.493 332.477 337.493 135.261 84.9124 332.477 84.9124 -488.937 GPRESSURE: 48082000 426.426 387.527 407.081 114.547 209.549 120.629 222.293 96.7159 -468.981 PRESSAVG: 48082000 27.6228 -37.6312 -5.62811 -37.6312 16.1706 -13.3113 -5.62811 -13.3113 -23.4907 GPRESSAVG: 48082000 28.3 -38.9438 -5.79768 -36.4814 17.5675 -14.0086 -4.97741 -12.8891 -23.0801 TIMING: 48082000 CPU: 60396.6, 0.00845484/step Wall: 60396.6, 0.00845484/step, 4.50455 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48082000 1858.3908 10399.5337 6873.8269 91.1255 -67645.2278 -641.3860 0.0000 0.0000 21885.0563 -27178.6806 309.2688 -49063.7369 -27013.0229 309.9676 44.4576 55.6648 311475.6985 6.7676 7.5958 PRESSURE: 48082500 -163.359 -231.37 -114.368 -231.37 -554.134 -64.3743 -114.368 -64.3743 656.594 GPRESSURE: 48082500 -144.618 -327.056 82.7257 -281.734 -519.527 15.9825 -80.0408 -142.192 595.3 PRESSAVG: 48082500 49.0375 -37.2143 47.1573 -37.2143 -74.706 -0.85374 47.1573 -0.85374 14.8849 GPRESSAVG: 48082500 49.828 -37.0581 49.314 -37.0496 -74.597 0.694464 46.2746 -2.1111 14.9047 TIMING: 48082500 CPU: 60400.8, 0.00835382/step Wall: 60400.8, 0.00835382/step, 4.44957 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48082500 1880.5071 10273.2487 6855.8753 84.6737 -67425.5561 -710.4488 0.0000 0.0000 21988.7216 -27052.9785 310.7337 -49041.7001 -26879.0922 310.6371 -20.2998 -22.9486 311416.8738 -3.5945 -3.2881 PRESSURE: 48083000 -455.221 39.9202 31.7118 39.9202 336.955 29.6315 31.7118 29.6315 -147.203 GPRESSURE: 48083000 -334.724 99.4783 194.128 -26.0553 207.378 278.353 -13.6128 -64.8001 -103.238 PRESSAVG: 48083000 -32.1622 -38.3932 12.6775 -38.3932 31.6535 -13.2014 12.6775 -13.2014 18.7 GPRESSAVG: 48083000 -33.2369 -38.9197 12.0987 -40.4327 32.1582 -13.8071 11.8842 -15.3254 19.768 TIMING: 48083000 CPU: 60405, 0.00836868/step Wall: 60405, 0.00836868/step, 4.45632 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48083000 1932.4095 10429.1068 6891.1292 77.7342 -67663.0058 -556.7137 0.0000 0.0000 21952.7412 -26936.5986 310.2253 -48889.3398 -26765.8015 311.3606 -88.4897 -76.8610 311045.1061 6.0638 6.2298 PRESSURE: 48083500 390.793 -287.04 670.123 -287.04 -247.511 250.605 670.123 250.605 249.281 GPRESSURE: 48083500 330.032 -124.953 503.79 -174.726 -161.989 416.685 685.089 161.422 313.805 PRESSAVG: 48083500 -8.01948 3.32844 4.11015 3.32844 -46.5905 -15.0755 4.11015 -15.0755 -28.4261 GPRESSAVG: 48083500 -6.14359 4.21091 1.94738 4.6918 -45.983 -14.1472 5.22339 -13.2901 -28.0367 TIMING: 48083500 CPU: 60409.2, 0.00835199/step Wall: 60409.2, 0.00835199/step, 4.44628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48083500 1862.4720 10314.1965 6875.8071 90.8017 -67790.4854 -510.7165 0.0000 0.0000 21992.1610 -27165.7636 310.7823 -49157.9247 -26992.9003 311.2447 130.8545 160.6162 312021.3833 -27.6787 -26.7211 LDB: ============= START OF LOAD BALANCING ============== 60411.4 LDB: ============== END OF LOAD BALANCING =============== 60411.4 LDB: =============== DONE WITH MIGRATION ================ 60411.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60411.7 LDB: Largest compute 1378 load 0.038839 is 13.1% of average load 0.296210 LDB: Average compute 0.010189 is 3.4% of average load 0.296210 LDB: TIME 60411.7 LOAD: AVG 0.29621 MAX 0.324366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60411.7 LOAD: AVG 0.29621 MAX 0.324366 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60411.8 LOAD: AVG 0.29621 MAX 0.312368 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60411.8 LDB: =============== DONE WITH MIGRATION ================ 60411.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48084000 73.8194 -167.791 111.887 -167.791 -93.3793 -18.1308 111.887 -18.1308 -250.311 GPRESSURE: 48084000 83.4135 98.6935 36.544 -154.408 -0.421162 63.255 -31.6371 -65.6619 -255.271 PRESSAVG: 48084000 5.71491 11.7397 22.6577 11.7397 -12.2287 -15.6167 22.6577 -15.6167 -14.0213 GPRESSAVG: 48084000 4.70233 12.9842 22.0021 9.44675 -11.8747 -15.4186 20.9056 -17.9472 -15.2293 TIMING: 48084000 CPU: 60413.4, 0.00841583/step Wall: 60413.4, 0.00841583/step, 4.47909 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48084000 1825.7088 10480.8929 6859.3067 84.0523 -67690.1374 -740.2408 0.0000 0.0000 22074.7937 -27105.6239 311.9501 -49180.4175 -26925.4201 311.4165 -89.9570 -57.4262 311727.4545 -6.8450 -7.4672 PRESSURE: 48084500 -296.168 -97.1779 -397.141 -97.1779 314.824 -277.982 -397.141 -277.982 -500.272 GPRESSURE: 48084500 -378.782 -33.9693 -293.449 138.282 326.808 -349.209 -382.045 -177.841 -418.424 PRESSAVG: 48084500 -7.24041 11.457 14.5999 11.457 -45.4619 -0.763016 14.5999 -0.763016 23.9655 GPRESSAVG: 48084500 -8.06776 12.866 18.0657 9.00681 -43.6595 0.448713 14.4241 -1.33666 23.6938 TIMING: 48084500 CPU: 60417.6, 0.00834821/step Wall: 60417.6, 0.00834822/step, 4.44195 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48084500 1907.9196 10390.7570 6863.2375 67.2128 -67505.4207 -714.9789 0.0000 0.0000 21907.0846 -27084.1880 309.5801 -48991.2726 -26907.5001 311.1642 -160.5385 -156.7992 312077.7202 -9.5789 -9.3445 WRITING COORDINATES TO DCD FILE AT STEP 48085000 WRITING COORDINATES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48085000 -223.403 178.073 -130.14 178.073 -284.16 79.0155 -130.14 79.0155 -55.2449 GPRESSURE: 48085000 -165.699 4.39196 -162.414 -37.1275 -279.627 -78.59 -52.1536 47.3329 -64.3281 PRESSAVG: 48085000 17.6418 -13.0903 -29.2445 -13.0903 -14.6279 23.4337 -29.2445 23.4337 22.8395 GPRESSAVG: 48085000 17.2344 -11.7783 -31.5759 -13.9751 -15.9191 23.9677 -27.8037 23.3984 23.1189 TIMING: 48085000 CPU: 60421.7, 0.00834386/step Wall: 60421.7, 0.00834385/step, 4.43847 hours remaining, 3852.328125 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: 48085000 1885.0465 10249.9022 6784.9549 86.5070 -67814.6605 -643.6454 0.0000 0.0000 22021.9876 -27429.9078 311.2038 -49451.8954 -27243.5879 310.2097 -187.6028 -169.8849 311887.0655 8.6178 8.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48085000 LDB: ============= START OF LOAD BALANCING ============== 60424.8 LDB: ============== END OF LOAD BALANCING =============== 60424.8 LDB: =============== DONE WITH MIGRATION ================ 60424.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60425.1 LDB: Largest compute 952 load 0.038313 is 12.9% of average load 0.296810 LDB: Average compute 0.010220 is 3.4% of average load 0.296810 LDB: TIME 60425.1 LOAD: AVG 0.29681 MAX 0.320048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60425.1 LOAD: AVG 0.29681 MAX 0.320048 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60425.1 LOAD: AVG 0.29681 MAX 0.312121 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60425.1 LDB: =============== DONE WITH MIGRATION ================ 60425.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48085500 -2.34045 -281.271 114.009 -281.271 -131.03 308.323 114.009 308.323 591.501 GPRESSURE: 48085500 30.6854 -320.292 186.184 -230.648 -104.245 188.124 168.793 412.239 627.367 PRESSAVG: 48085500 47.4115 -38.1989 -27.6943 -38.1989 -61.0972 1.78798 -27.6943 1.78798 9.76255 GPRESSAVG: 48085500 46.39 -36.1049 -26.7352 -38.1338 -60.4476 1.58541 -29.3669 2.89828 10.2927 TIMING: 48085500 CPU: 60425.9, 0.00841197/step Wall: 60425.9, 0.00841197/step, 4.47353 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48085500 1814.3579 10312.0900 6829.3361 72.8910 -67813.8729 -433.7102 0.0000 0.0000 22167.3000 -27051.6081 313.2573 -49218.9081 -26873.3265 310.1589 152.7102 184.6025 310723.7938 -1.3077 -1.2550 PRESSURE: 48086000 249.208 -79.0025 -212.467 -79.0025 32.8225 -119.366 -212.467 -119.366 408.579 GPRESSURE: 48086000 214.839 41.9297 -197.29 -143.941 104.54 -96.0969 -198.472 -69.8274 392.422 PRESSAVG: 48086000 8.45805 -35.3485 17.9324 -35.3485 -12.1517 -24.5846 17.9324 -24.5846 4.92409 GPRESSAVG: 48086000 11.1321 -34.7954 16.7717 -36.0641 -10.8435 -24.6478 18.1349 -24.0977 4.18404 TIMING: 48086000 CPU: 60430.1, 0.00836307/step Wall: 60430.1, 0.00836307/step, 4.44637 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48086000 1810.1456 10411.7223 6841.4233 89.1080 -67744.9697 -550.9028 0.0000 0.0000 21947.2349 -27196.2385 310.1475 -49143.4734 -27019.4379 311.2338 230.2033 237.2671 312661.5516 0.4101 1.4909 PRESSURE: 48086500 266.936 -114.181 84.4636 -114.181 162.041 -175.137 84.4636 -175.137 -471.972 GPRESSURE: 48086500 107.789 -151.426 -2.73148 -169.157 290.81 -263.628 97.35 -159.52 -401.386 PRESSAVG: 48086500 -18.6138 -20.3846 -58.2703 -20.3846 35.2284 -6.63525 -58.2703 -6.63525 -5.75017 GPRESSAVG: 48086500 -19.1851 -19.6381 -58.2077 -21.261 34.4279 -5.62619 -60.5015 -6.23665 -5.36202 TIMING: 48086500 CPU: 60434.3, 0.00838149/step Wall: 60434.3, 0.00838149/step, 4.45499 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48086500 1848.3386 10373.2330 6804.6571 82.3210 -67566.2207 -654.9250 0.0000 0.0000 22161.5538 -26951.0422 313.1761 -49112.5960 -26782.3314 311.3923 -14.3317 -0.9291 311476.2221 3.6215 3.2936 LDB: ============= START OF LOAD BALANCING ============== 60438.2 LDB: ============== END OF LOAD BALANCING =============== 60438.2 LDB: =============== DONE WITH MIGRATION ================ 60438.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60438.6 LDB: Largest compute 952 load 0.040709 is 13.7% of average load 0.297817 LDB: Average compute 0.010263 is 3.4% of average load 0.297817 LDB: TIME 60438.6 LOAD: AVG 0.297817 MAX 0.319385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60438.6 LOAD: AVG 0.297817 MAX 0.319385 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60438.6 LOAD: AVG 0.297817 MAX 0.31379 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60438.6 LDB: =============== DONE WITH MIGRATION ================ 60438.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48087000 -23.9139 -30.1211 -325.337 -30.1211 322.157 -207.102 -325.337 -207.102 -124.245 GPRESSURE: 48087000 1.97213 -175.283 -370.995 -179.177 199.529 -412.756 -157.326 -167.669 -37.7368 PRESSAVG: 48087000 -63.0474 -26.0043 5.43928 -26.0043 146.535 -5.62663 5.43928 -5.62663 3.12981 GPRESSAVG: 48087000 -63.933 -27.3193 6.53918 -24.9108 145.565 -6.303 5.87379 -5.53512 4.13204 TIMING: 48087000 CPU: 60438.5, 0.00841931/step Wall: 60438.5, 0.00841931/step, 4.47393 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48087000 1922.4527 10494.8067 6886.5773 89.4675 -68090.4881 -489.0086 0.0000 0.0000 21919.7788 -27266.4138 309.7595 -49186.1925 -27102.9582 310.8400 57.9992 54.5881 310889.8692 28.8725 28.5879 PRESSURE: 48087500 640.222 -349.515 -506.197 -349.515 219.315 104.202 -506.197 104.202 422.31 GPRESSURE: 48087500 700.46 -211.058 -412.239 -177.475 104.006 -81.8287 -430.445 107.645 474.268 PRESSAVG: 48087500 -19.3605 -18.5353 -30.3203 -18.5353 -12.8238 -52.9585 -30.3203 -52.9585 -41.0916 GPRESSAVG: 48087500 -21.5033 -19.0105 -29.7155 -18.1546 -12.9566 -53.6092 -31.4166 -51.6576 -42.115 TIMING: 48087500 CPU: 60442.7, 0.00834753/step Wall: 60442.7, 0.00834753/step, 4.43462 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48087500 1929.1736 10358.7550 6843.1498 82.9419 -67632.0351 -622.8795 0.0000 0.0000 21684.5481 -27356.3462 306.4353 -49040.8943 -27179.4604 310.4119 427.2823 426.2446 310280.1907 -24.4253 -25.5250 PRESSURE: 48088000 -30.1871 164.909 -27.3949 164.909 -604.843 -200.198 -27.3949 -200.198 417.879 GPRESSURE: 48088000 54.4616 91.6013 -157.834 154.748 -544.793 -204.879 -6.74047 -346.43 359.174 PRESSAVG: 48088000 77.0845 -33.6524 -53.921 -33.6524 -28.8004 59.6385 -53.921 59.6385 8.05847 GPRESSAVG: 48088000 77.0804 -34.0403 -53.0016 -33.2296 -27.4943 60.998 -53.3804 58.8554 8.57342 TIMING: 48088000 CPU: 60446.9, 0.00837073/step Wall: 60446.9, 0.00837073/step, 4.44579 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48088000 1916.0919 10410.3913 6840.4574 76.3212 -67886.4590 -389.0288 0.0000 0.0000 21671.7739 -27360.4521 306.2548 -49032.2260 -27189.7530 309.5973 -72.3838 -43.7194 312173.3713 18.7809 19.3865 LDB: ============= START OF LOAD BALANCING ============== 60451.6 LDB: ============== END OF LOAD BALANCING =============== 60451.6 LDB: =============== DONE WITH MIGRATION ================ 60451.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60451.9 LDB: Largest compute 952 load 0.040532 is 13.6% of average load 0.297160 LDB: Average compute 0.010228 is 3.4% of average load 0.297160 LDB: TIME 60451.9 LOAD: AVG 0.29716 MAX 0.32171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60451.9 LOAD: AVG 0.29716 MAX 0.32171 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60451.9 LOAD: AVG 0.29716 MAX 0.313434 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60452 LDB: =============== DONE WITH MIGRATION ================ 60452 Info: useSync: 1 useProxySync: 0 PRESSURE: 48088500 -33.3615 -271.976 283.214 -271.976 60.7238 -165.505 283.214 -165.505 29.6677 GPRESSURE: 48088500 -193.586 -186.35 312.17 -296.711 179.471 -192.11 286.219 -188.828 41.8524 PRESSAVG: 48088500 23.1875 13.0918 -36.3989 13.0918 12.5186 24.1081 -36.3989 24.1081 7.94646 GPRESSAVG: 48088500 24.1328 10.5452 -39.1238 13.1021 12.2141 24.0442 -33.5551 26.4237 6.66267 TIMING: 48088500 CPU: 60451.1, 0.00837931/step Wall: 60451.1, 0.00837931/step, 4.44918 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48088500 1931.7418 10582.3394 6855.4563 92.3974 -67849.7386 -675.5109 0.0000 0.0000 21993.6954 -27069.6193 310.8040 -49063.3147 -26909.1672 310.7518 19.0100 9.2457 311204.2835 14.5508 14.3365 PRESSURE: 48089000 463.694 132.701 47.6329 132.701 -48.5926 -50.6721 47.6329 -50.6721 196.874 GPRESSURE: 48089000 347.021 214.102 139.336 44.639 108.419 91.2006 148.288 -253.277 227.626 PRESSAVG: 48089000 -74.8455 4.66263 -7.90647 4.66263 53.4999 -46.3472 -7.90647 -46.3472 18.9934 GPRESSAVG: 48089000 -74.72 5.1579 -7.51994 6.96538 53.4967 -47.6839 -11.0825 -51.13 18.3115 TIMING: 48089000 CPU: 60455.2, 0.0083361/step Wall: 60455.2, 0.0083361/step, 4.42508 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48089000 1914.9369 10281.8986 6820.8500 93.1971 -67635.1359 -607.0897 0.0000 0.0000 21741.3256 -27390.0174 307.2376 -49131.3430 -27216.6809 310.0468 203.9918 227.6889 312019.9456 -0.7841 -0.9706 PRESSURE: 48089500 -227.774 -133.353 -378.231 -133.353 312.131 -124.038 -378.231 -124.038 802.2 GPRESSURE: 48089500 21.0527 117.274 -245.209 -218.875 234.949 -177.083 -444.707 -148.579 739.342 PRESSAVG: 48089500 -10.9089 55.5882 -43.9082 55.5882 58.0937 -27.0215 -43.9082 -27.0215 -19.0046 GPRESSAVG: 48089500 -7.53867 56.2919 -43.1268 55.0886 57.6028 -26.4937 -40.9046 -26.91 -18.9439 TIMING: 48089500 CPU: 60459.5, 0.00849678/step Wall: 60459.5, 0.00849678/step, 4.50919 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48089500 1983.4823 10387.4091 6821.3832 89.3920 -67951.6879 -417.6789 0.0000 0.0000 21896.0722 -27191.6280 309.4245 -49087.7002 -27025.6314 310.8931 295.5186 331.7813 311178.0552 9.3934 10.3734 LDB: ============= START OF LOAD BALANCING ============== 60465.1 LDB: ============== END OF LOAD BALANCING =============== 60465.1 LDB: =============== DONE WITH MIGRATION ================ 60465.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60465.4 LDB: Largest compute 952 load 0.040586 is 13.7% of average load 0.296354 LDB: Average compute 0.010187 is 3.4% of average load 0.296354 LDB: TIME 60465.4 LOAD: AVG 0.296354 MAX 0.318503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60465.4 LOAD: AVG 0.296354 MAX 0.318503 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60465.4 LOAD: AVG 0.296354 MAX 0.311969 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60465.4 LDB: =============== DONE WITH MIGRATION ================ 60465.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48090000 WRITING COORDINATES TO RESTART FILE AT STEP 48090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48090000 -450.129 68.9809 382.561 68.9809 -110.348 0.734737 382.561 0.734737 115.534 GPRESSURE: 48090000 -388.279 162.657 261.067 41.354 -28.4686 162.463 416.964 -135.035 -5.34072 PRESSAVG: 48090000 -39.5607 91.7901 -23.0998 91.7901 -58.2267 -37.8634 -23.0998 -37.8634 1.44986 GPRESSAVG: 48090000 -39.5338 91.776 -23.0896 91.705 -58.7827 -38.6529 -26.1917 -38.1976 0.916872 TIMING: 48090000 CPU: 60463.7, 0.00840011/step Wall: 60463.7, 0.00840012/step, 4.45673 hours remaining, 3852.328125 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: 48090000 1897.0405 10413.3614 6874.8917 72.8469 -67616.0371 -711.4388 0.0000 0.0000 21794.6779 -27274.6575 307.9916 -49069.3354 -27100.8528 310.2748 -148.3144 -140.6960 313182.7264 -32.1125 -32.4665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48090000 PRESSURE: 48090500 -178.659 90.56 -115.161 90.56 -164.801 -38.9719 -115.161 -38.9719 122.381 GPRESSURE: 48090500 -100.591 138.033 -194.63 167.081 -177.55 -6.08374 -205.894 62.2995 131.554 PRESSAVG: 48090500 -76.2771 -41.1953 -3.96347 -41.1953 52.2623 5.87978 -3.96347 5.87978 16.6502 GPRESSAVG: 48090500 -75.8877 -39.4086 -3.6121 -41.0598 50.9351 6.87704 -2.80661 6.05877 15.8791 TIMING: 48090500 CPU: 60467.9, 0.00838841/step Wall: 60467.9, 0.00838841/step, 4.44935 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48090500 1874.0058 10489.1036 6835.3590 79.1644 -67688.8286 -683.4765 0.0000 0.0000 21958.3656 -27136.3068 310.3048 -49094.6723 -26954.8009 311.1028 -73.6933 -48.8624 311622.0911 -2.4549 -3.0245 PRESSURE: 48091000 -254.774 111.75 198.191 111.75 68.1655 50.9442 198.191 50.9442 366.433 GPRESSURE: 48091000 -150.658 295.455 240.796 -27.0261 12.0749 45.671 196.222 295.151 404.503 PRESSAVG: 48091000 33.7828 107.384 19.1733 107.384 59.2455 -82.2771 19.1733 -82.2771 -3.69253 GPRESSAVG: 48091000 34.7777 108.019 18.2839 105.2 61.4883 -81.8884 17.7554 -81.6959 -4.02985 TIMING: 48091000 CPU: 60472.1, 0.00845046/step Wall: 60472.1, 0.00845046/step, 4.48109 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48091000 1831.2327 10329.9927 6806.7284 84.2872 -67392.0554 -899.6721 0.0000 0.0000 22135.0109 -27104.4757 312.8010 -49239.4866 -26924.9453 311.6838 59.9413 88.6398 311644.6926 29.7786 30.7454 PRESSURE: 48091500 -371.287 11.0644 -319.986 11.0644 167.866 168.543 -319.986 168.543 486.217 GPRESSURE: 48091500 -251.483 -114.81 -250.388 -32.4717 333.667 100.339 -275.598 142.828 273.38 PRESSAVG: 48091500 -9.99867 26.4855 -48.6914 26.4855 15.047 -76.771 -48.6914 -76.771 -1.93674 GPRESSAVG: 48091500 -11.4227 26.9823 -48.6784 28.1639 14.9848 -75.2547 -48.4955 -76.7746 -0.881476 TIMING: 48091500 CPU: 60476.3, 0.00842296/step Wall: 60476.3, 0.00842296/step, 4.46534 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48091500 1856.0079 10394.1114 6768.6706 65.1911 -67748.9266 -631.5973 0.0000 0.0000 21938.0564 -27358.4864 310.0178 -49296.5429 -27183.8435 310.4296 94.2655 118.5216 310766.6337 1.0372 0.8935 LDB: ============= START OF LOAD BALANCING ============== 60478.5 LDB: ============== END OF LOAD BALANCING =============== 60478.5 LDB: =============== DONE WITH MIGRATION ================ 60478.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60478.9 LDB: Largest compute 2936 load 0.040118 is 13.5% of average load 0.297172 LDB: Average compute 0.010227 is 3.4% of average load 0.297172 LDB: TIME 60478.9 LOAD: AVG 0.297172 MAX 0.317553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60478.9 LOAD: AVG 0.297172 MAX 0.317553 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60478.9 LOAD: AVG 0.297172 MAX 0.31276 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60478.9 LDB: =============== DONE WITH MIGRATION ================ 60478.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48092000 -941.095 -237.514 28.9925 -237.514 -521.548 273.21 28.9925 273.21 -489.812 GPRESSURE: 48092000 -893.274 -204.252 -120.845 -128.624 -519.953 257.572 84.1292 335.298 -541.52 PRESSAVG: 48092000 34.2742 57.0083 2.36879 57.0083 28.2664 -2.77729 2.36879 -2.77729 26.1496 GPRESSAVG: 48092000 34.3852 55.2573 2.48509 57.6642 28.6835 -1.76087 2.74635 0.214368 25.2962 TIMING: 48092000 CPU: 60480.5, 0.0084416/step Wall: 60480.5, 0.0084416/step, 4.47405 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48092000 1899.6986 10233.8819 6813.9500 89.5438 -67573.1074 -784.0614 0.0000 0.0000 21999.2635 -27320.8311 310.8827 -49320.0946 -27150.6246 309.6332 -650.8182 -651.5827 311645.7348 29.5634 29.4550 PRESSURE: 48092500 202.924 -228.159 -164.833 -228.159 236.92 -85.9766 -164.833 -85.9766 -205.019 GPRESSURE: 48092500 144.564 -257.218 -95.6764 -168.621 247.621 24.8585 -208.085 -53.153 -96.7149 PRESSAVG: 48092500 -5.77055 7.81762 8.13341 7.81762 -20.5405 -13.0658 8.13341 -13.0658 -0.472237 GPRESSAVG: 48092500 -7.15506 7.87912 6.97202 6.97428 -20.8967 -13.3623 6.90478 -13.5945 0.13704 TIMING: 48092500 CPU: 60484.7, 0.00837576/step Wall: 60484.7, 0.00837576/step, 4.43799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48092500 1896.1972 10352.5422 6845.2825 91.0258 -67743.6279 -548.7242 0.0000 0.0000 21981.3098 -27125.9947 310.6290 -49107.3045 -26948.2491 310.3584 78.2751 98.4899 311097.7107 -8.9278 -9.3049 PRESSURE: 48093000 -324.839 -75.9729 32.3093 -75.9729 -642.914 197.716 32.3093 197.716 -323.936 GPRESSURE: 48093000 -372.159 -103.676 179.458 -53.0418 -614.412 189.934 60.5135 86.8744 -226.275 PRESSAVG: 48093000 -10.3417 -11.0183 -86.4659 -11.0183 24.6803 32.7937 -86.4659 32.7937 32.0209 GPRESSAVG: 48093000 -11.7981 -11.2767 -86.0674 -9.60837 23.5869 32.0063 -87.7583 33.4648 30.5255 TIMING: 48093000 CPU: 60488.9, 0.00841398/step Wall: 60488.9, 0.00841398/step, 4.45707 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48093000 1915.0652 10461.7387 6837.1160 81.4030 -67713.4645 -764.7696 0.0000 0.0000 21964.6872 -27218.2238 310.3941 -49182.9111 -27053.7629 311.1060 -430.5631 -404.2822 310671.4961 15.4532 14.1048 LDB: ============= START OF LOAD BALANCING ============== 60492 LDB: ============== END OF LOAD BALANCING =============== 60492 LDB: =============== DONE WITH MIGRATION ================ 60492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60492.3 LDB: Largest compute 952 load 0.041219 is 13.9% of average load 0.297013 LDB: Average compute 0.010224 is 3.4% of average load 0.297013 LDB: TIME 60492.3 LOAD: AVG 0.297013 MAX 0.321662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60492.4 LOAD: AVG 0.297013 MAX 0.321662 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60492.4 LOAD: AVG 0.297013 MAX 0.312094 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60492.4 LDB: =============== DONE WITH MIGRATION ================ 60492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48093500 238.33 117.695 296.279 117.695 -632.41 -73.2107 296.279 -73.2107 111.408 GPRESSURE: 48093500 182.015 -25.802 293.122 274.894 -429.601 54.7438 224.824 102.155 92.625 PRESSAVG: 48093500 55.1143 5.7653 3.31962 5.7653 -23.7959 56.1102 3.31962 56.1102 4.30724 GPRESSAVG: 48093500 53.8767 7.00491 2.0081 5.94416 -22.292 55.8747 5.57054 52.9187 4.57938 TIMING: 48093500 CPU: 60493.1, 0.00839104/step Wall: 60493.1, 0.00839104/step, 4.44376 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48093500 1933.5255 10507.7802 6870.8505 85.2152 -67557.1544 -711.1567 0.0000 0.0000 21961.7637 -26909.1760 310.3528 -48870.9397 -26748.2589 310.7724 -94.2238 -51.6539 311982.8104 11.8752 12.0547 PRESSURE: 48094000 692.032 -159.75 156.042 -159.75 135.242 117.232 156.042 117.232 243.7 GPRESSURE: 48094000 816.161 -403.591 210.251 -157.686 89.6282 228.394 136.933 -166.001 210.54 PRESSAVG: 48094000 5.80924 1.36924 36.9658 1.36924 15.0522 30.4474 36.9658 30.4474 25.154 GPRESSAVG: 48094000 6.55496 0.425053 36.5834 1.80139 15.2551 30.32 38.8502 29.4136 23.2122 TIMING: 48094000 CPU: 60497.3, 0.00834089/step Wall: 60497.3, 0.00834089/step, 4.41604 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48094000 1943.3331 10471.4750 6879.1523 85.2081 -67846.0127 -648.1285 0.0000 0.0000 22219.4310 -26895.5417 313.9940 -49114.9727 -26720.5172 311.6549 356.9913 372.1097 310277.2128 15.3385 15.0074 PRESSURE: 48094500 -339.287 -107.515 402.307 -107.515 -247.293 52.6721 402.307 52.6721 -349.505 GPRESSURE: 48094500 -232.337 -28.6047 456.893 -226.624 -236.874 109.834 357.473 -40.9973 -394.655 PRESSAVG: 48094500 17.0913 13.6091 -12.2873 13.6091 -17.9413 39.6651 -12.2873 39.6651 -11.6465 GPRESSAVG: 48094500 17.0521 14.811 -9.88857 14.7823 -18.4591 39.1112 -11.1432 39.0851 -11.7523 TIMING: 48094500 CPU: 60501.5, 0.00837574/step Wall: 60501.5, 0.00837574/step, 4.43332 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48094500 1863.7677 10278.8513 6842.0749 101.6840 -67514.1084 -761.9198 0.0000 0.0000 22194.2197 -26995.4306 313.6377 -49189.6503 -26812.0374 312.4325 -312.0281 -287.9550 312389.7322 -4.1655 -4.3864 LDB: ============= START OF LOAD BALANCING ============== 60505.4 LDB: ============== END OF LOAD BALANCING =============== 60505.4 LDB: =============== DONE WITH MIGRATION ================ 60505.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60505.7 LDB: Largest compute 754 load 0.042458 is 14.4% of average load 0.295826 LDB: Average compute 0.010207 is 3.5% of average load 0.295826 LDB: TIME 60505.7 LOAD: AVG 0.295826 MAX 0.315519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60505.7 LOAD: AVG 0.295826 MAX 0.315519 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60505.7 LOAD: AVG 0.295826 MAX 0.311997 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60505.7 LDB: =============== DONE WITH MIGRATION ================ 60505.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48095000 WRITING COORDINATES TO RESTART FILE AT STEP 48095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48095000 -362.38 45.4026 89.7786 45.4026 -391.627 115.878 89.7786 115.878 -59.7243 GPRESSURE: 48095000 -198.84 110.092 -5.17004 193.046 -433.879 324.337 86.4502 7.55256 -76.1328 PRESSAVG: 48095000 -35.7206 -34.0331 -4.50465 -34.0331 35.8235 -0.141234 -4.50465 -0.141234 25.5765 GPRESSAVG: 48095000 -35.157 -33.5148 -7.30248 -33.9824 37.7538 -1.54057 -3.41263 2.78086 24.9293 TIMING: 48095000 CPU: 60505.7, 0.0084391/step Wall: 60505.7, 0.0084391/step, 4.46569 hours remaining, 3852.328125 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: 48095000 1910.4206 10386.3898 6892.1212 85.1203 -67902.8630 -609.2057 0.0000 0.0000 22039.9470 -27198.0697 311.4576 -49238.0167 -27028.0287 311.5057 -271.2437 -236.2839 311406.5809 8.5598 9.1754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48095000 PRESSURE: 48095500 678.663 -17.0053 194.907 -17.0053 218.43 -86.5401 194.907 -86.5401 -545.344 GPRESSURE: 48095500 613.467 -133.958 288.857 31.3578 152.549 -98.1169 214.535 -178.473 -404.22 PRESSAVG: 48095500 -81.2427 -28.2965 -19.3221 -28.2965 9.31031 -27.4285 -19.3221 -27.4285 2.69326 GPRESSAVG: 48095500 -81.3315 -29.2861 -16.6631 -29.9651 9.53959 -26.6211 -18.43 -28.2889 1.69012 TIMING: 48095500 CPU: 60509.9, 0.00842347/step Wall: 60509.9, 0.00842347/step, 4.45625 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48095500 1821.1993 10398.9823 6871.4284 93.2415 -67958.8689 -414.2113 0.0000 0.0000 21810.5563 -27377.6725 308.2160 -49188.2288 -27207.5196 310.6003 117.2496 120.5988 311880.5334 -23.0797 -23.3672 PRESSURE: 48096000 -275.755 -119.178 -242.209 -119.178 -146.882 88.2961 -242.209 88.2961 482.775 GPRESSURE: 48096000 -296.228 -117.048 -224.318 -138.122 -43.0388 103.158 -432.664 310.104 471.249 PRESSAVG: 48096000 -49.0879 -7.82857 -13.0153 -7.82857 80.5098 2.20691 -13.0153 2.20691 -32.5197 GPRESSAVG: 48096000 -51.2784 -6.2604 -12.8541 -6.19353 82.4584 1.48352 -13.828 2.06856 -31.5682 TIMING: 48096000 CPU: 60514.1, 0.00843341/step Wall: 60514.1, 0.00843341/step, 4.46034 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48096000 1871.5384 10420.8210 6884.5126 77.0714 -67818.0772 -574.8616 0.0000 0.0000 21775.7871 -27363.2083 307.7246 -49138.9954 -27197.2184 309.7554 20.0459 43.9942 313218.9569 -0.3659 -0.1294 LDB: ============= START OF LOAD BALANCING ============== 60518.9 LDB: ============== END OF LOAD BALANCING =============== 60518.9 LDB: =============== DONE WITH MIGRATION ================ 60518.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60519.2 LDB: Largest compute 754 load 0.042040 is 14.2% of average load 0.296157 LDB: Average compute 0.010205 is 3.4% of average load 0.296157 LDB: TIME 60519.2 LOAD: AVG 0.296157 MAX 0.325645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60519.2 LOAD: AVG 0.296157 MAX 0.325645 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60519.2 LOAD: AVG 0.296157 MAX 0.312224 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60519.2 LDB: =============== DONE WITH MIGRATION ================ 60519.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48096500 -319.134 172.349 -225.726 172.349 -93.1143 -161.925 -225.726 -161.925 -680.068 GPRESSURE: 48096500 -263.243 334.651 -3.05684 60.0624 -164.844 -195.615 -151.898 -98.8787 -656.589 PRESSAVG: 48096500 -38.8545 53.9091 24.9621 53.9091 14.1995 -11.4216 24.9621 -11.4216 3.87462 GPRESSAVG: 48096500 -39.3402 52.8781 26.1651 53.8295 12.3568 -12.1807 24.6288 -10.8794 3.92517 TIMING: 48096500 CPU: 60518.3, 0.008426/step Wall: 60518.3, 0.008426/step, 4.45525 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48096500 1884.7664 10330.5175 6857.3604 88.3329 -67606.5860 -719.6719 0.0000 0.0000 22127.7158 -27037.5650 312.6979 -49165.2808 -26861.0870 311.0922 -364.1054 -361.5587 311712.6891 -6.9268 -7.6861 PRESSURE: 48097000 52.5595 -131.786 -283.586 -131.786 -117.103 244.697 -283.586 244.697 -395.714 GPRESSURE: 48097000 91.2686 -326.119 -244.985 -209.147 -68.344 185.634 -248.683 257.9 -440.224 PRESSAVG: 48097000 35.2452 42.1154 38.0244 42.1154 34.3338 31.5182 38.0244 31.5182 -14.4902 GPRESSAVG: 48097000 36.1985 43.2101 40.1423 41.6319 34.5262 32.8009 37.3394 32.7736 -14.925 TIMING: 48097000 CPU: 60522.5, 0.00836874/step Wall: 60522.5, 0.00836874/step, 4.42381 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48097000 1879.2173 10489.0571 6873.5100 80.8823 -67531.6513 -716.9246 0.0000 0.0000 21788.9550 -27136.9541 307.9107 -48925.9091 -26972.2641 311.2823 -153.4192 -139.0999 311258.7689 18.3630 18.5999 PRESSURE: 48097500 44.1694 93.0308 93.649 93.0308 146.79 -229.366 93.649 -229.366 -113.43 GPRESSURE: 48097500 24.9736 -7.58339 84.3174 133.777 246.761 -166.635 53.9556 -236.709 -67.3466 PRESSAVG: 48097500 5.40312 8.0913 -28.7076 8.0913 5.87688 21.7389 -28.7076 21.7389 4.54067 GPRESSAVG: 48097500 7.20208 9.79472 -31.6247 7.86121 6.48564 21.9542 -27.8739 20.5646 2.76131 TIMING: 48097500 CPU: 60526.7, 0.00842324/step Wall: 60526.7, 0.00842324/step, 4.45145 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48097500 1901.5804 10276.3784 6881.8165 74.6831 -67853.1003 -574.4037 0.0000 0.0000 21961.0463 -27331.9993 310.3426 -49293.0456 -27162.8712 310.9334 25.8428 68.1293 310241.5068 5.2736 5.4830 LDB: ============= START OF LOAD BALANCING ============== 60532.3 LDB: ============== END OF LOAD BALANCING =============== 60532.3 LDB: =============== DONE WITH MIGRATION ================ 60532.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60532.7 LDB: Largest compute 754 load 0.045295 is 15.3% of average load 0.296975 LDB: Average compute 0.010231 is 3.4% of average load 0.296975 LDB: TIME 60532.7 LOAD: AVG 0.296975 MAX 0.324045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60532.7 LOAD: AVG 0.296975 MAX 0.324045 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60532.7 LOAD: AVG 0.296975 MAX 0.313108 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60532.7 LDB: =============== DONE WITH MIGRATION ================ 60532.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48098000 -417.44 245.205 -96.2527 245.205 34.5377 -345.129 -96.2527 -345.129 -709.485 GPRESSURE: 48098000 -421.45 265.715 24.2693 206.133 -41.8485 -245.738 3.64679 -162.151 -563.382 PRESSAVG: 48098000 -72.6736 22.2866 -68.6692 22.2866 39.3703 -58.1922 -68.6692 -58.1922 37.9191 GPRESSAVG: 48098000 -71.9219 20.5052 -67.1544 21.0234 39.4309 -57.1275 -68.7578 -57.5896 37.6898 TIMING: 48098000 CPU: 60530.9, 0.00840868/step Wall: 60530.9, 0.00840868/step, 4.44259 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48098000 1889.8972 10286.6926 6820.1954 75.4488 -67667.3454 -651.5403 0.0000 0.0000 21770.4098 -27476.2420 307.6487 -49246.6518 -27312.3047 309.1152 -364.1292 -342.2266 311330.0435 1.5386 1.7329 PRESSURE: 48098500 -210.441 22.9883 -90.9286 22.9883 -240.947 50.4584 -90.9286 50.4584 172.034 GPRESSURE: 48098500 -117.862 -4.86742 40.8911 81.2921 -212.366 84.6423 -27.9769 -209.095 191.459 PRESSAVG: 48098500 -60.0703 46.1366 -25.7281 46.1366 63.337 -57.3722 -25.7281 -57.3722 -19.1062 GPRESSAVG: 48098500 -61.6593 45.7725 -25.8328 45.8794 63.7146 -59.1333 -24.2033 -55.9437 -19.245 TIMING: 48098500 CPU: 60535.1, 0.00836209/step Wall: 60535.1, 0.00836209/step, 4.41681 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48098500 1882.4702 10363.8318 6879.3280 99.2923 -67729.7022 -609.9996 0.0000 0.0000 21973.8109 -27140.9686 310.5230 -49114.7794 -26972.0900 309.5669 -93.1181 -46.2563 312931.8299 -5.2798 -5.7299 PRESSURE: 48099000 372.185 -205.468 -181.767 -205.468 312.11 -67.6561 -181.767 -67.6561 -732.177 GPRESSURE: 48099000 257.943 -27.8414 -89.1925 -214.948 101.09 9.69234 41.9228 -50.1318 -325.105 PRESSAVG: 48099000 -67.248 5.7528 26.207 5.7528 62.918 -32.9261 26.207 -32.9261 8.52179 GPRESSAVG: 48099000 -67.7871 5.52424 24.9486 5.95576 62.777 -31.5888 25.6442 -30.6952 8.55366 TIMING: 48099000 CPU: 60539.3, 0.00834255/step Wall: 60539.3, 0.00834255/step, 4.40533 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48099000 1851.4874 10403.1375 6884.4437 85.1666 -67874.5948 -549.5029 0.0000 0.0000 21967.4153 -27232.4472 310.4326 -49199.8624 -27071.4814 310.1423 -15.9605 11.3094 311728.3794 1.3972 1.1812 PRESSURE: 48099500 223.8 -185.158 459.299 -185.158 213.138 -320.514 459.299 -320.514 172.53 GPRESSURE: 48099500 451.654 -336.838 484.232 -248.793 212.941 -333.786 337.459 -128.236 103.163 PRESSAVG: 48099500 29.1555 -57.2235 59.4603 -57.2235 36.8012 -80.345 59.4603 -80.345 -0.863697 GPRESSAVG: 48099500 30.6496 -58.9813 59.2146 -55.9742 38.213 -81.5684 56.2028 -79.7463 -1.03112 TIMING: 48099500 CPU: 60543.5, 0.00835222/step Wall: 60543.5, 0.00835222/step, 4.40928 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48099500 1859.4360 10479.7858 6840.6917 86.5141 -67709.7285 -732.2452 0.0000 0.0000 21766.7151 -27408.8310 307.5964 -49175.5461 -27237.8925 310.1793 203.1558 255.9193 310178.2841 21.6977 22.6105 LDB: ============= START OF LOAD BALANCING ============== 60545.7 LDB: ============== END OF LOAD BALANCING =============== 60545.7 LDB: =============== DONE WITH MIGRATION ================ 60545.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60546 LDB: Largest compute 952 load 0.042220 is 14.2% of average load 0.297747 LDB: Average compute 0.010239 is 3.4% of average load 0.297747 LDB: TIME 60546 LOAD: AVG 0.297747 MAX 0.318627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60546 LOAD: AVG 0.297747 MAX 0.318627 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60546 LOAD: AVG 0.297747 MAX 0.314005 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60546 LDB: =============== DONE WITH MIGRATION ================ 60546 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48100000 WRITING COORDINATES TO RESTART FILE AT STEP 48100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100000 55.2916 -254.674 88.4056 -254.674 7.98798 41.4606 88.4056 41.4606 -247.658 GPRESSURE: 48100000 -74.9451 -339.5 0.224609 -154.842 -185.975 151.141 127.752 -90.7274 78.8014 PRESSAVG: 48100000 -47.9408 -30.8222 -5.56504 -30.8222 24.7324 18.5312 -5.56504 18.5312 6.70917 GPRESSAVG: 48100000 -47.0546 -30.0518 -6.62681 -29.1809 25.9556 18.1525 -5.09591 19.3927 7.7606 TIMING: 48100000 CPU: 60547.7, 0.00841981/step Wall: 60547.7, 0.00841981/step, 4.44379 hours remaining, 3852.328125 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: 48100000 1830.9820 10329.3785 6789.5435 84.7844 -67595.2648 -836.3281 0.0000 0.0000 21983.8300 -27413.0744 310.6646 -49396.9044 -27243.7569 309.4369 -61.4594 -60.7061 311627.3385 -5.4998 -4.4461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48100000 PRESSURE: 48100500 -158.089 -178.338 660.151 -178.338 -258.488 -33.0356 660.151 -33.0356 -476.601 GPRESSURE: 48100500 -234.949 -177.401 584.96 -281.352 -188.959 90.0114 667.539 14.1733 -460.428 PRESSAVG: 48100500 -28.5387 -71.5224 -7.76921 -71.5224 -27.4385 10.4412 -7.76921 10.4412 0.798011 GPRESSAVG: 48100500 -26.9965 -71.6005 -8.0816 -75.254 -27.8301 9.57088 -9.46584 9.61816 1.26518 TIMING: 48100500 CPU: 60551.9, 0.00840227/step Wall: 60551.9, 0.00840226/step, 4.43336 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48100500 1835.1949 10354.4298 6816.5299 76.2684 -67853.1700 -586.5481 0.0000 0.0000 21923.2904 -27434.0047 309.8091 -49357.2951 -27259.1482 309.3279 -297.7263 -294.7787 310956.7890 -18.3931 -17.8538 PRESSURE: 48101000 -648.618 -195.237 -95.2169 -195.237 -1.34958 -116.128 -95.2169 -116.128 -750.995 GPRESSURE: 48101000 -549.769 -181.745 -157.231 -28.0883 60.3058 1.3138 -45.1584 -244.839 -775.175 PRESSAVG: 48101000 41.3709 25.866 51.2403 25.866 -34.2044 -2.82115 51.2403 -2.82115 -13.2318 GPRESSAVG: 48101000 42.1113 24.3749 50.2686 28.2834 -33.137 -4.54472 50.182 -2.6938 -13.2706 TIMING: 48101000 CPU: 60556.1, 0.00839206/step Wall: 60556.1, 0.00839207/step, 4.42681 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48101000 1882.9935 10346.4881 6814.6404 77.0153 -67844.8629 -708.7770 0.0000 0.0000 21985.4493 -27447.0533 310.6875 -49432.5025 -27262.5961 310.2413 -466.9874 -421.5462 311261.3218 -2.0218 -1.4321 LDB: ============= START OF LOAD BALANCING ============== 60559.1 LDB: ============== END OF LOAD BALANCING =============== 60559.1 LDB: =============== DONE WITH MIGRATION ================ 60559.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60559.5 LDB: Largest compute 754 load 0.041259 is 13.9% of average load 0.297499 LDB: Average compute 0.010210 is 3.4% of average load 0.297499 LDB: TIME 60559.5 LOAD: AVG 0.297499 MAX 0.319586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60559.5 LOAD: AVG 0.297499 MAX 0.319586 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60559.5 LOAD: AVG 0.297499 MAX 0.313218 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60559.5 LDB: =============== DONE WITH MIGRATION ================ 60559.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48101500 253.868 174.905 -200.799 174.905 124.619 141.036 -200.799 141.036 366.803 GPRESSURE: 48101500 197.421 -28.1656 -140.999 147.122 292.058 384.587 -272.375 194.651 318.274 PRESSAVG: 48101500 -58.6129 8.83236 -5.69123 8.83236 22.5423 -17.615 -5.69123 -17.615 -4.94233 GPRESSAVG: 48101500 -59.6736 8.73371 -3.41905 8.12214 22.6964 -15.353 -7.1091 -17.2629 -3.85557 TIMING: 48101500 CPU: 60560.3, 0.00838158/step Wall: 60560.3, 0.00838158/step, 4.42012 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48101500 1838.4371 10344.8846 6856.3556 88.7598 -67933.9599 -560.7433 0.0000 0.0000 21932.0075 -27434.2586 309.9323 -49366.2661 -27259.2891 309.6337 248.4303 269.2507 310355.3342 -13.6710 -13.6109 PRESSURE: 48102000 -148.173 -105.887 -142.57 -105.887 -372.419 100.46 -142.57 100.46 -739.656 GPRESSURE: 48102000 40.4919 -235.884 -233.537 -120.321 -371.699 -39.2626 116.118 18.3061 -797.599 PRESSAVG: 48102000 -3.12885 35.5632 -47.0815 35.5632 9.22098 -0.245643 -47.0815 -0.245643 -21.1013 GPRESSAVG: 48102000 -2.8716 35.0907 -46.9925 35.7846 7.57137 -0.581143 -44.9923 0.975557 -20.1484 TIMING: 48102000 CPU: 60564.5, 0.00836611/step Wall: 60564.5, 0.00836611/step, 4.4108 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48102000 1909.8916 10416.5106 6788.9838 78.4199 -67845.0771 -622.4888 0.0000 0.0000 21947.3379 -27326.4222 310.1489 -49273.7600 -27152.3486 308.9013 -420.0826 -376.2687 310125.0632 -5.0031 -5.1495 PRESSURE: 48102500 -250.053 61.7573 -104.654 61.7573 -142.952 -145.184 -104.654 -145.184 -15.9327 GPRESSURE: 48102500 -317.723 16.5415 -69.5334 -152.403 -240.858 -40.6718 -270.551 -65.0548 164.368 PRESSAVG: 48102500 -19.4447 -2.32288 -43.5256 -2.32288 -62.7865 28.3324 -43.5256 28.3324 5.92043 GPRESSAVG: 48102500 -20.8201 -0.757637 -44.0875 -2.04378 -62.8398 32.0319 -43.5941 24.7793 4.30099 TIMING: 48102500 CPU: 60568.6, 0.00831778/step Wall: 60568.6, 0.00831778/step, 4.38416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48102500 1899.1149 10359.0231 6812.6418 80.1700 -67932.8348 -578.2320 0.0000 0.0000 21889.5881 -27470.5290 309.3328 -49360.1170 -27297.6933 309.2842 -136.3125 -131.4043 310155.5489 -25.4369 -26.4530 LDB: ============= START OF LOAD BALANCING ============== 60572.5 LDB: ============== END OF LOAD BALANCING =============== 60572.5 LDB: =============== DONE WITH MIGRATION ================ 60572.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60572.8 LDB: Largest compute 754 load 0.041371 is 13.9% of average load 0.297924 LDB: Average compute 0.010245 is 3.4% of average load 0.297924 LDB: TIME 60572.8 LOAD: AVG 0.297924 MAX 0.320847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60572.8 LOAD: AVG 0.297924 MAX 0.320847 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60572.8 LOAD: AVG 0.297924 MAX 0.313945 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60572.8 LDB: =============== DONE WITH MIGRATION ================ 60572.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48103000 -130.988 28.9461 -74.1123 28.9461 100.501 211.755 -74.1123 211.755 -283.047 GPRESSURE: 48103000 -50.2946 9.07985 -20.6549 -22.3363 89.4227 51.4188 -8.22162 214.424 -266.745 PRESSAVG: 48103000 3.89273 25.9541 -23.002 25.9541 -1.77645 -18.0834 -23.002 -18.0834 9.47468 GPRESSAVG: 48103000 3.03074 27.4924 -21.9019 26.0318 -3.40561 -16.0755 -21.2796 -16.8763 9.27049 TIMING: 48103000 CPU: 60572.8, 0.00837523/step Wall: 60572.8, 0.00837523/step, 4.41328 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48103000 1889.7561 10439.8344 6846.9097 73.9515 -67898.0725 -530.7647 0.0000 0.0000 21922.3567 -27256.0289 309.7959 -49178.3856 -27086.7831 309.8980 -104.5113 -75.8722 311128.7005 3.8637 2.9652 PRESSURE: 48103500 -366.039 -88.4247 268.584 -88.4247 376.842 -87.1891 268.584 -87.1891 -118.934 GPRESSURE: 48103500 -223.666 56.5264 232.259 -176.608 261.328 -102.315 220.313 -204.869 -86.278 PRESSAVG: 48103500 -5.26935 32.8666 -31.5082 32.8666 49.9231 8.98442 -31.5082 8.98442 3.16853 GPRESSAVG: 48103500 -3.84732 31.5899 -34.0725 33.8615 49.3565 6.99645 -33.2284 11.6686 0.987892 TIMING: 48103500 CPU: 60577, 0.00840559/step Wall: 60577, 0.00840559/step, 4.42811 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48103500 1911.5577 10353.5664 6774.2009 64.7601 -67782.3038 -587.7197 0.0000 0.0000 21946.5722 -27319.3663 310.1381 -49265.9385 -27154.3580 310.6054 -36.0436 -16.2055 311357.4220 15.9408 15.4990 PRESSURE: 48104000 -321.216 184.106 -22.597 184.106 -390.411 -1.3031 -22.597 -1.3031 308.201 GPRESSURE: 48104000 -255.929 140.04 -135.456 184.56 -411.279 -21.6004 -183.095 11.1754 274.513 PRESSAVG: 48104000 22.1234 37.8336 -1.74773 37.8336 -20.2135 -15.4035 -1.74773 -15.4035 -18.2352 GPRESSAVG: 48104000 23.1917 37.1974 -0.393115 38.2417 -18.1334 -16.1894 -1.03411 -13.4269 -17.2332 TIMING: 48104000 CPU: 60581.2, 0.00840269/step Wall: 60581.2, 0.00840269/step, 4.42542 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48104000 1892.1545 10411.9612 6805.2175 92.0136 -67695.3729 -634.1089 0.0000 0.0000 22010.8143 -27117.3206 311.0459 -49128.1349 -26948.2946 310.1504 -134.4753 -130.8985 310854.4167 -5.4418 -4.0583 LDB: ============= START OF LOAD BALANCING ============== 60586 LDB: ============== END OF LOAD BALANCING =============== 60586 LDB: =============== DONE WITH MIGRATION ================ 60586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60586.3 LDB: Largest compute 754 load 0.042460 is 14.3% of average load 0.296635 LDB: Average compute 0.010241 is 3.5% of average load 0.296635 LDB: TIME 60586.3 LOAD: AVG 0.296635 MAX 0.321181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60586.3 LOAD: AVG 0.296635 MAX 0.321181 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60586.3 LOAD: AVG 0.296635 MAX 0.312371 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60586.3 LDB: =============== DONE WITH MIGRATION ================ 60586.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48104500 84.6212 -176.059 -315.82 -176.059 -47.4042 -101.975 -315.82 -101.975 568.756 GPRESSURE: 48104500 163.605 -137.352 -317.601 -14.7103 13.351 -145.224 -261.913 47.1965 356.375 PRESSAVG: 48104500 46.558 40.3859 -45.7259 40.3859 0.414968 -6.99319 -45.7259 -6.99319 11.9188 GPRESSAVG: 48104500 45.9855 41.5641 -47.6286 40.6576 0.141992 -6.8722 -47.0881 -7.42881 8.93655 TIMING: 48104500 CPU: 60585.4, 0.00843647/step Wall: 60585.4, 0.00843646/step, 4.44203 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48104500 1826.3402 10445.7773 6852.1426 85.6091 -67699.8220 -606.8112 0.0000 0.0000 21985.5734 -27111.1906 310.6892 -49096.7639 -26937.5991 312.1595 201.9909 177.7771 310781.0124 19.6306 18.3547 WRITING COORDINATES TO DCD FILE AT STEP 48105000 WRITING COORDINATES TO RESTART FILE AT STEP 48105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48105000 -673.984 120.427 -327.185 120.427 -195.478 -273.956 -327.185 -273.956 -480.976 GPRESSURE: 48105000 -658.099 112.939 -299.814 203.804 -133.686 -109.402 -154.752 -279.396 -457.411 PRESSAVG: 48105000 -34.83 -34.8811 -23.4093 -34.8811 61.0226 -34.8878 -23.4093 -34.8878 6.87848 GPRESSAVG: 48105000 -34.8412 -35.0346 -22.5575 -34.5764 60.3431 -35.8495 -24.1222 -34.7364 7.21384 TIMING: 48105000 CPU: 60589.6, 0.00837488/step Wall: 60589.6, 0.00837488/step, 4.40844 hours remaining, 3852.328125 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: 48105000 1892.0413 10264.0173 6804.5268 79.2598 -67677.6010 -746.0421 0.0000 0.0000 21950.8080 -27432.9900 310.1980 -49383.7980 -27259.9410 311.0142 -450.1458 -416.3986 311144.0517 11.0237 10.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48105000 PRESSURE: 48105500 -282.042 235.583 522.897 235.583 537.509 233.104 522.897 233.104 363.217 GPRESSURE: 48105500 -256.779 151.937 547.638 251.105 465.682 191.286 323.51 222.643 516.697 PRESSAVG: 48105500 -59.7483 22.671 14.0919 22.671 82.9916 -3.88969 14.0919 -3.88969 -13.9588 GPRESSAVG: 48105500 -58.1257 21.5006 15.675 24.8111 82.4256 -3.86753 14.1467 -2.51806 -14.7128 TIMING: 48105500 CPU: 60593.8, 0.00840441/step Wall: 60593.8, 0.00840441/step, 4.42282 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48105500 1864.2873 10319.4184 6882.7245 82.1416 -67975.3405 -512.9715 0.0000 0.0000 21992.2248 -27347.5155 310.7832 -49339.7403 -27183.0713 309.7668 206.2279 241.8666 309922.9672 3.0948 3.1957 LDB: ============= START OF LOAD BALANCING ============== 60599.4 LDB: ============== END OF LOAD BALANCING =============== 60599.4 LDB: =============== DONE WITH MIGRATION ================ 60599.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60599.7 LDB: Largest compute 754 load 0.041980 is 14.1% of average load 0.297517 LDB: Average compute 0.010202 is 3.4% of average load 0.297517 LDB: TIME 60599.7 LOAD: AVG 0.297517 MAX 0.320534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60599.7 LOAD: AVG 0.297517 MAX 0.320534 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60599.7 LOAD: AVG 0.297517 MAX 0.313814 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60599.7 LDB: =============== DONE WITH MIGRATION ================ 60599.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48106000 -83.1997 118.849 -5.26814 118.849 -720.975 -349.057 -5.26814 -349.057 -381.985 GPRESSURE: 48106000 -59.268 168.4 7.16092 80.0965 -576.984 -359.078 31.2608 -214.634 -455.544 PRESSAVG: 48106000 -9.73781 9.53851 -40.7189 9.53851 26.6185 21.3674 -40.7189 21.3674 -19.3229 GPRESSAVG: 48106000 -10.1989 10.3661 -43.2642 8.32665 27.6372 21.3082 -38.0998 22.2395 -17.6053 TIMING: 48106000 CPU: 60598, 0.00842218/step Wall: 60598, 0.00842217/step, 4.431 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48106000 1883.1484 10329.0910 6847.7664 77.4686 -67973.4505 -500.4219 0.0000 0.0000 21827.0525 -27509.3454 308.4491 -49336.3979 -27335.9922 309.1084 -395.3865 -363.9319 311293.3017 -0.8141 -0.0557 PRESSURE: 48106500 565.073 310.141 -354.363 310.141 451.409 216.452 -354.363 216.452 -232.391 GPRESSURE: 48106500 500.862 65.522 -140.418 130.067 473.739 190.33 -251.134 10.3943 -137.484 PRESSAVG: 48106500 -78.0448 -24.8186 9.60105 -24.8186 75.4509 41.5744 9.60105 41.5744 -37.1833 GPRESSAVG: 48106500 -79.0339 -24.4868 12.1077 -26.9636 73.6534 39.414 9.6966 42.8571 -36.6997 TIMING: 48106500 CPU: 60602.2, 0.00834856/step Wall: 60602.2, 0.00834856/step, 4.39111 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48106500 1797.1945 10395.7366 6852.3474 92.4226 -67905.9059 -406.7203 0.0000 0.0000 22039.6652 -27135.2599 311.4536 -49174.9251 -26961.5690 309.8196 261.3634 279.0393 312257.4096 -13.2590 -14.0267 PRESSURE: 48107000 -242.48 300.398 -408.861 300.398 -350.614 -162.719 -408.861 -162.719 -30.4377 GPRESSURE: 48107000 -105.012 153.334 -304.343 246.459 -243.943 -205.094 -236.726 -246.707 -221.824 PRESSAVG: 48107000 28.6001 8.85893 -22.3679 8.85893 23.3316 -16.4977 -22.3679 -16.4977 13.1794 GPRESSAVG: 48107000 27.658 9.26413 -21.7826 9.02576 25.7748 -15.5933 -23.8428 -16.5659 13.1458 TIMING: 48107000 CPU: 60606.4, 0.00837702/step Wall: 60606.4, 0.00837702/step, 4.40492 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48107000 1818.5493 10369.0769 6870.8931 81.5438 -67636.5812 -640.5814 0.0000 0.0000 22094.9551 -27042.1444 312.2350 -49137.0996 -26872.5854 311.3944 -207.8439 -190.2598 312435.8576 21.7037 22.1929 PRESSURE: 48107500 -650.694 -129.871 89.3575 -129.871 -645.915 -245.531 89.3575 -245.531 -379.556 GPRESSURE: 48107500 -628.266 -48.9063 42.6397 -51.8327 -622.206 -332.781 95.5725 -184.074 -426.09 PRESSAVG: 48107500 -31.1469 -19.7526 -15.5205 -19.7526 24.4568 -51.2213 -15.5205 -51.2213 8.19882 GPRESSAVG: 48107500 -31.611 -21.7435 -17.6018 -17.6302 25.4065 -52.7983 -14.6338 -51.3425 9.84288 TIMING: 48107500 CPU: 60610.6, 0.00834231/step Wall: 60610.6, 0.00834231/step, 4.38551 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48107500 1834.2679 10361.4269 6795.7492 73.6429 -67566.3273 -696.2900 0.0000 0.0000 22220.7469 -26976.7836 314.0126 -49197.5304 -26799.1819 311.9134 -558.7215 -558.8541 312634.3742 0.5029 1.2128 LDB: ============= START OF LOAD BALANCING ============== 60612.8 LDB: ============== END OF LOAD BALANCING =============== 60612.8 LDB: =============== DONE WITH MIGRATION ================ 60612.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60613.1 LDB: Largest compute 754 load 0.041453 is 13.9% of average load 0.297487 LDB: Average compute 0.010185 is 3.4% of average load 0.297487 LDB: TIME 60613.1 LOAD: AVG 0.297487 MAX 0.322335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60613.1 LOAD: AVG 0.297487 MAX 0.322335 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60613.1 LOAD: AVG 0.297487 MAX 0.313766 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60613.1 LDB: =============== DONE WITH MIGRATION ================ 60613.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48108000 -221.636 -139.596 -68.0222 -139.596 -410.477 291.235 -68.0222 291.235 -183.417 GPRESSURE: 48108000 -58.7323 -77.5428 105.905 -84.0673 -437.631 319.881 -99.0901 191.536 -174.61 PRESSAVG: 48108000 -39.1592 33.7299 14.2401 33.7299 13.4365 89.5559 14.2401 89.5559 -16.509 GPRESSAVG: 48108000 -39.7046 33.4961 14.3596 33.7622 11.591 89.7859 12.2844 86.7006 -15.6118 TIMING: 48108000 CPU: 60614.8, 0.00841311/step Wall: 60614.8, 0.00841311/step, 4.42155 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48108000 1873.4695 10572.2869 6829.8633 85.1292 -67438.2475 -788.9553 0.0000 0.0000 21907.1030 -26959.3509 309.5803 -48866.4540 -26796.2528 312.1568 -271.8431 -223.6577 312086.9146 -14.0773 -14.5752 PRESSURE: 48108500 -762.503 47.807 45.742 47.807 -508.676 216.123 45.742 216.123 -447.947 GPRESSURE: 48108500 -662.914 32.0006 83.5375 -39.1116 -587.406 287.089 172.512 294.732 -370.052 PRESSAVG: 48108500 -5.88398 -80.5218 -17.4283 -80.5218 19.1026 51.3968 -17.4283 51.3968 30.8127 GPRESSAVG: 48108500 -5.34348 -78.3848 -19.0522 -78.3539 21.2515 50.4923 -17.4968 51.0203 31.8629 TIMING: 48108500 CPU: 60619, 0.00840276/step Wall: 60619, 0.00840276/step, 4.41495 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48108500 1846.2108 10375.4610 6833.2699 81.1902 -67620.6580 -649.2961 0.0000 0.0000 21838.5057 -27295.3165 308.6110 -49133.8222 -27121.8451 310.1941 -573.0421 -540.1240 311448.0965 14.6771 15.9236 PRESSURE: 48109000 108.756 -8.95618 -24.5518 -8.95618 -353.326 -247.743 -24.5518 -247.743 678.596 GPRESSURE: 48109000 175.873 171.075 -68.3861 -125.908 -222.443 -220.995 5.10861 -189.473 558.066 PRESSAVG: 48109000 62.8798 -13.9478 -13.4691 -13.9478 -102.282 5.5366 -13.4691 5.5366 -17.9688 GPRESSAVG: 48109000 63.6303 -12.1145 -14.7073 -14.1495 -103.73 4.55463 -12.5918 5.62367 -18.4861 TIMING: 48109000 CPU: 60623.1, 0.00835418/step Wall: 60623.1, 0.00835418/step, 4.38826 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48109000 1847.3525 10280.5257 6847.7705 86.0619 -67514.3338 -770.0781 0.0000 0.0000 21957.8160 -27264.8853 310.2970 -49222.7013 -27089.4586 309.6706 144.6750 170.4987 310760.0337 -19.1237 -19.5287 LDB: ============= START OF LOAD BALANCING ============== 60626.2 LDB: ============== END OF LOAD BALANCING =============== 60626.2 LDB: =============== DONE WITH MIGRATION ================ 60626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60626.6 LDB: Largest compute 754 load 0.042279 is 14.3% of average load 0.296174 LDB: Average compute 0.010203 is 3.4% of average load 0.296174 LDB: TIME 60626.6 LOAD: AVG 0.296174 MAX 0.318998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60626.6 LOAD: AVG 0.296174 MAX 0.318998 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60626.6 LOAD: AVG 0.296174 MAX 0.312401 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60626.6 LDB: =============== DONE WITH MIGRATION ================ 60626.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48109500 -211.748 -67.0451 -127.877 -67.0451 470.936 303.089 -127.877 303.089 752.505 GPRESSURE: 48109500 -152.544 -105.749 -115.589 -36.754 430.363 272.927 11.4208 107.571 818.9 PRESSAVG: 48109500 -25.2994 -40.1097 9.04043 -40.1097 22.9711 -14.3301 9.04043 -14.3301 7.64985 GPRESSAVG: 48109500 -25.3316 -41.9567 10.8739 -38.3028 23.1366 -14.6127 8.47451 -14.8718 7.92838 TIMING: 48109500 CPU: 60627.4, 0.00844294/step Wall: 60627.4, 0.00844294/step, 4.43372 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48109500 1802.8904 10284.5266 6817.5000 73.1916 -67724.0048 -593.5575 0.0000 0.0000 22019.9674 -27319.4863 311.1753 -49339.4537 -27147.7795 310.0594 337.2311 365.5730 310459.9593 1.7738 1.9111 WRITING COORDINATES TO DCD FILE AT STEP 48110000 WRITING COORDINATES TO RESTART FILE AT STEP 48110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48110000 374.651 -35.8898 -89.3285 -35.8898 487.047 37.6916 -89.3285 37.6916 563.447 GPRESSURE: 48110000 418.147 -219.728 -162.93 -33.5271 489.314 -163.875 -206.326 -56.3466 575.136 PRESSAVG: 48110000 -14.8273 -36.5985 30.9047 -36.5985 -27.1202 7.98826 30.9047 7.98826 -13.1639 GPRESSAVG: 48110000 -12.6493 -35.1624 30.8803 -37.4962 -28.2308 8.56637 30.8216 10.9953 -12.1269 TIMING: 48110000 CPU: 60631.6, 0.00847138/step Wall: 60631.6, 0.00847138/step, 4.44747 hours remaining, 3852.328125 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: 48110000 1859.4123 10555.6696 6852.3475 86.6171 -67790.1677 -641.0669 0.0000 0.0000 22052.3504 -27024.8377 311.6329 -49077.1881 -26858.8167 311.0496 475.0483 494.1990 309447.1898 -18.3705 -17.6690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48110000 PRESSURE: 48110500 -62.4602 155.717 461.788 155.717 -285.517 -190.831 461.788 -190.831 -612.089 GPRESSURE: 48110500 -215.205 63.2164 534.605 228.27 -103.093 -163.198 200.003 -218.705 -586.94 PRESSAVG: 48110500 -18.2642 -4.70525 40.3593 -4.70525 15.6428 -59.0939 40.3593 -59.0939 -17.0913 GPRESSAVG: 48110500 -20.8336 -5.13359 39.7213 -5.40678 16.352 -59.1684 41.201 -58.9572 -18.0729 TIMING: 48110500 CPU: 60635.8, 0.00846847/step Wall: 60635.8, 0.00846847/step, 4.44477 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48110500 1887.1979 10527.3416 6809.9965 81.0318 -67717.3893 -576.3476 0.0000 0.0000 21936.3207 -27051.8482 309.9932 -48988.1690 -26881.2541 311.1195 -320.0220 -301.7460 310377.9921 -6.5709 -7.5182 LDB: ============= START OF LOAD BALANCING ============== 60639.7 LDB: ============== END OF LOAD BALANCING =============== 60639.7 LDB: =============== DONE WITH MIGRATION ================ 60639.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60640.1 LDB: Largest compute 754 load 0.046999 is 15.7% of average load 0.298821 LDB: Average compute 0.010239 is 3.4% of average load 0.298821 LDB: TIME 60640.1 LOAD: AVG 0.298821 MAX 0.324166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60640.1 LOAD: AVG 0.298821 MAX 0.324166 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60640.1 LOAD: AVG 0.298821 MAX 0.314672 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60640.1 LDB: =============== DONE WITH MIGRATION ================ 60640.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48111000 -565.379 -126.742 214.999 -126.742 564.926 47.5082 214.999 47.5082 30.6214 GPRESSURE: 48111000 -417.339 5.79084 205.168 -55.7239 407.217 158.969 301.689 -78.0781 101.439 PRESSAVG: 48111000 -74.7071 5.87631 -19.6235 5.87631 27.095 16.9201 -19.6235 16.9201 7.30828 GPRESSAVG: 48111000 -75.0117 7.57054 -20.6885 5.14044 26.7946 18.283 -18.3574 12.262 6.54378 TIMING: 48111000 CPU: 60640, 0.00842894/step Wall: 60640, 0.00842894/step, 4.42285 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48111000 1909.8436 10389.3714 6916.7882 95.8646 -67798.0979 -648.4184 0.0000 0.0000 21854.9033 -27279.7451 308.8427 -49134.6484 -27113.3469 311.3695 10.0563 30.4391 310556.3924 -13.4346 -13.8911 PRESSURE: 48111500 -55.736 153.122 -17.5196 153.122 544.164 -32.6723 -17.5196 -32.6723 62.9157 GPRESSURE: 48111500 28.1369 -59.1085 -119.855 279.968 474.704 -58.893 -91.2589 65.1255 95.5921 PRESSAVG: 48111500 -85.4597 -25.3924 29.1185 -25.3924 82.9026 -14.2789 29.1185 -14.2789 13.0349 GPRESSAVG: 48111500 -83.8854 -25.999 26.4464 -26.0902 83.1471 -14.666 29.1846 -9.71918 12.7108 TIMING: 48111500 CPU: 60644.2, 0.00834381/step Wall: 60644.2, 0.00834381/step, 4.37702 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48111500 1867.4026 10344.4092 6842.9497 74.3330 -67844.9065 -529.3856 0.0000 0.0000 22012.8438 -27232.3537 311.0746 -49245.1975 -27052.1735 310.6007 183.7813 199.4777 310167.6910 3.4926 3.9908 PRESSURE: 48112000 260.293 53.6616 297.271 53.6616 475.918 -219.669 297.271 -219.669 740.761 GPRESSURE: 48112000 384.6 -195.575 182.366 -11.62 462.427 -307.937 198.788 -59.2146 694.259 PRESSAVG: 48112000 11.9453 2.27773 22.5397 2.27773 78.9413 -25.9723 22.5397 -25.9723 -8.49806 GPRESSAVG: 48112000 12.5638 2.6351 23.5299 0.536489 78.4923 -24.4005 21.9407 -27.6612 -9.4728 TIMING: 48112000 CPU: 60648.4, 0.00839133/step Wall: 60648.4, 0.00839133/step, 4.40079 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48112000 1846.5322 10345.8669 6820.3953 92.0867 -67605.1858 -593.9051 0.0000 0.0000 22225.3763 -26868.8335 314.0780 -49094.2099 -26690.6951 311.2381 492.3240 513.7619 311016.9216 27.4628 27.1944 LDB: ============= START OF LOAD BALANCING ============== 60653.2 LDB: ============== END OF LOAD BALANCING =============== 60653.2 LDB: =============== DONE WITH MIGRATION ================ 60653.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60653.5 LDB: Largest compute 754 load 0.042123 is 14.2% of average load 0.297682 LDB: Average compute 0.010202 is 3.4% of average load 0.297682 LDB: TIME 60653.5 LOAD: AVG 0.297682 MAX 0.318339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60653.5 LOAD: AVG 0.297682 MAX 0.318339 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60653.5 LOAD: AVG 0.297682 MAX 0.313815 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60653.5 LDB: =============== DONE WITH MIGRATION ================ 60653.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48112500 498.734 14.6777 488.597 14.6777 1.01604 -142.361 488.597 -142.361 25.4674 GPRESSURE: 48112500 556.504 -102.509 485.143 -21.2294 192.932 -97.9428 343.272 -53.3517 -76.1623 PRESSAVG: 48112500 88.3705 -5.35307 -30.6462 -5.35307 -75.7648 63.5085 -30.6462 63.5085 -4.67718 GPRESSAVG: 48112500 86.3199 -4.49798 -29.7018 -4.59048 -76.3232 62.7826 -29.0914 63.2121 -4.1718 TIMING: 48112500 CPU: 60652.6, 0.00845689/step Wall: 60652.6, 0.00845689/step, 4.434 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48112500 1818.4813 10361.3525 6817.8240 81.9758 -67753.1920 -512.3439 0.0000 0.0000 22116.7154 -27069.1868 312.5425 -49185.9022 -26896.5242 310.9967 175.0725 224.4245 310979.4832 2.6428 1.9417 PRESSURE: 48113000 -65.1354 -156.88 166.062 -156.88 -8.82887 247.409 166.062 247.409 -79.2266 GPRESSURE: 48113000 -14.1536 -232.94 170.773 -37.9476 -53.4207 220.752 -45.8551 143.316 -0.912118 PRESSAVG: 48113000 36.8655 -4.52147 27.0182 -4.52147 -59.8068 -0.367887 27.0182 -0.367887 -27.6576 GPRESSAVG: 48113000 36.98 -2.94615 25.3034 -3.51197 -60.5519 0.662985 28.2234 -1.16857 -28.772 TIMING: 48113000 CPU: 60656.9, 0.00846291/step Wall: 60656.9, 0.00846291/step, 4.43597 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48113000 1871.9609 10394.7018 6803.0746 84.3518 -67426.7163 -879.9618 0.0000 0.0000 22186.2474 -26966.3416 313.5251 -49152.5889 -26795.1061 311.0442 -51.0636 -22.8288 310369.3128 -16.8663 -17.4479 PRESSURE: 48113500 -376.616 -117.785 54.532 -117.785 147.578 -17.1307 54.532 -17.1307 -551.33 GPRESSURE: 48113500 -420.327 -51.2144 195.803 -342.171 200.719 119.849 -14.9352 71.5838 -493.31 PRESSAVG: 48113500 -4.10429 22.1462 16.1271 22.1462 -18.6059 66.2947 16.1271 66.2947 -0.229617 GPRESSAVG: 48113500 -3.27053 18.9686 16.2126 21.6581 -18.2409 66.455 14.8206 67.3393 -0.810264 TIMING: 48113500 CPU: 60661.1, 0.0083897/step Wall: 60661.1, 0.0083897/step, 4.39644 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48113500 1878.1617 10252.8948 6846.9730 73.1796 -67550.7617 -704.3210 0.0000 0.0000 21794.0419 -27409.8318 307.9826 -49203.8737 -27239.2898 310.2698 -260.1228 -237.6394 311246.0788 -7.6466 -7.4406 LDB: ============= START OF LOAD BALANCING ============== 60666.7 LDB: ============== END OF LOAD BALANCING =============== 60666.7 LDB: =============== DONE WITH MIGRATION ================ 60666.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60667 LDB: Largest compute 754 load 0.044828 is 15.1% of average load 0.297389 LDB: Average compute 0.010227 is 3.4% of average load 0.297389 LDB: TIME 60667 LOAD: AVG 0.297389 MAX 0.319432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60667 LOAD: AVG 0.297389 MAX 0.319432 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60667 LOAD: AVG 0.297389 MAX 0.312989 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60667 LDB: =============== DONE WITH MIGRATION ================ 60667 Info: useSync: 1 useProxySync: 0 PRESSURE: 48114000 37.2005 159.344 88.0796 159.344 -715.197 286.795 88.0796 286.795 -47.4534 GPRESSURE: 48114000 95.7013 -180.995 76.7595 101.294 -712.676 333.385 15.9934 371.891 -69.4102 PRESSAVG: 48114000 26.7331 8.77648 -9.19633 8.77648 -38.1136 59.7421 -9.19633 59.7421 -13.5485 GPRESSAVG: 48114000 28.0774 8.34905 -7.8386 7.59304 -38.9227 60.0456 -11.304 62.4476 -12.1308 TIMING: 48114000 CPU: 60665.3, 0.00848761/step Wall: 60665.3, 0.00848761/step, 4.44657 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48114000 1885.7500 10361.4231 6777.5044 79.7483 -67516.9665 -839.0275 0.0000 0.0000 21849.6632 -27401.9050 308.7686 -49251.5682 -27240.1895 310.0436 -241.8166 -228.7950 310959.5993 -8.3096 -7.6587 PRESSURE: 48114500 370.735 45.2518 -221.033 45.2518 17.9597 429.027 -221.033 429.027 -469.809 GPRESSURE: 48114500 459.528 162.545 -320.447 -186.619 -26.2829 450.337 -92.7986 387.198 -418.009 PRESSAVG: 48114500 36.0698 3.04457 20.3049 3.04457 -41.0382 35.848 20.3049 35.848 4.15741 GPRESSAVG: 48114500 33.8036 5.63592 19.2691 2.65351 -39.8618 33.6583 21.6581 34.6395 5.53332 TIMING: 48114500 CPU: 60669.5, 0.00836041/step Wall: 60669.5, 0.00836041/step, 4.37876 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48114500 1851.7776 10220.4049 6814.6308 94.3885 -67640.6634 -650.0458 0.0000 0.0000 22070.3405 -27239.1670 311.8871 -49309.5075 -27053.1401 309.7670 -27.0382 5.0787 309631.1083 -0.2703 -0.1750 WRITING COORDINATES TO DCD FILE AT STEP 48115000 WRITING COORDINATES TO RESTART FILE AT STEP 48115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48115000 337.602 -104.234 172.286 -104.234 -133.488 -525.578 172.286 -525.578 -332.844 GPRESSURE: 48115000 246.932 -27.8696 289.855 47.5967 102.417 -408.483 195.436 -533.958 -349.587 PRESSAVG: 48115000 54.7972 3.20296 -0.00192783 3.20296 41.9312 35.9134 -0.00192777 35.9134 -5.14861 GPRESSAVG: 48115000 57.887 2.09307 2.01554 8.25464 42.6861 36.0291 -0.649785 33.6735 -4.29821 TIMING: 48115000 CPU: 60673.7, 0.00844768/step Wall: 60673.7, 0.00844768/step, 4.4233 hours remaining, 3852.328125 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: 48115000 1895.4255 10402.4739 6856.6702 90.6027 -67249.6326 -984.0704 0.0000 0.0000 21919.8899 -27068.6407 309.7610 -48988.5306 -26906.5031 310.6010 -42.9098 -0.0793 309585.8137 30.5266 32.0916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48115000 PRESSURE: 48115500 506.839 -316.137 -173.154 -316.137 435.614 -113.259 -173.154 -113.259 -239.164 GPRESSURE: 48115500 503.653 -259.463 -196.222 -211.205 462.985 -243.013 -345.413 -1.16529 -160.67 PRESSAVG: 48115500 142.557 -41.341 -81.298 -41.341 -71.7024 19.6236 -81.298 19.6236 -13.8366 GPRESSAVG: 48115500 142.952 -40.1393 -80.818 -43.0594 -71.6382 19.538 -79.0235 21.0969 -13.107 TIMING: 48115500 CPU: 60677.9, 0.00843276/step Wall: 60677.9, 0.00843276/step, 4.41432 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48115500 1965.2468 10356.6732 6837.2661 98.5312 -67647.8973 -715.7708 0.0000 0.0000 21970.9530 -27134.9978 310.4826 -49105.9508 -26958.5578 311.5497 234.4297 268.6559 308822.0471 19.0060 19.4022 LDB: ============= START OF LOAD BALANCING ============== 60680.2 LDB: ============== END OF LOAD BALANCING =============== 60680.2 LDB: =============== DONE WITH MIGRATION ================ 60680.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60680.5 LDB: Largest compute 754 load 0.045730 is 15.3% of average load 0.298787 LDB: Average compute 0.010278 is 3.4% of average load 0.298787 LDB: TIME 60680.5 LOAD: AVG 0.298787 MAX 0.331256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60680.5 LOAD: AVG 0.298787 MAX 0.331256 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60680.5 LOAD: AVG 0.298787 MAX 0.315106 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60680.5 LDB: =============== DONE WITH MIGRATION ================ 60680.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48116000 -68.6504 95.4255 -309.434 95.4255 -363.161 -167.416 -309.434 -167.416 -178.415 GPRESSURE: 48116000 -250.498 267.509 -200.052 183.904 -8.19229 -109.936 -8.75475 -84.0543 -247.276 PRESSAVG: 48116000 -11.4954 -6.75046 -11.8262 -6.75046 13.9275 3.14978 -11.8262 3.14978 16.069 GPRESSAVG: 48116000 -12.9449 -5.33047 -11.0586 -5.95923 16.5785 3.91931 -9.3249 4.17319 14.4395 TIMING: 48116000 CPU: 60682.2, 0.00844758/step Wall: 60682.2, 0.00844758/step, 4.4209 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48116000 1944.7171 10481.2311 6797.8725 95.0290 -67829.4273 -624.6774 0.0000 0.0000 21932.1948 -27203.0603 309.9349 -49135.2551 -27033.9983 311.1476 -203.4088 -168.6554 309387.2429 6.1670 6.0244 PRESSURE: 48116500 181.128 -333.413 -35.186 -333.413 85.809 85.7768 -35.186 85.7768 25.4821 GPRESSURE: 48116500 97.3404 -398.616 248.184 -299.795 142.838 186.929 -383.731 51.406 95.717 PRESSAVG: 48116500 15.0773 -0.847981 -48.5498 -0.847981 10.5868 4.45796 -48.5498 4.45796 15.1613 GPRESSAVG: 48116500 14.7221 -2.90635 -47.7653 -0.349767 8.53557 2.66042 -50.3065 3.93948 18.0153 TIMING: 48116500 CPU: 60686.4, 0.00840131/step Wall: 60686.4, 0.00840131/step, 4.39552 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48116500 1859.2197 10355.3869 6910.6793 93.0176 -68036.6586 -381.1986 0.0000 0.0000 21908.9125 -27290.6414 309.6059 -49199.5538 -27119.1699 310.5477 97.4730 111.9653 309997.0264 13.6085 13.7576 PRESSURE: 48117000 17.5784 415.882 205.942 415.882 -308.635 -210.715 205.942 -210.715 -101.456 GPRESSURE: 48117000 -67.3201 393.667 42.3598 329.529 -195.737 -307.458 186.523 -287.963 -1.95308 PRESSAVG: 48117000 3.55832 31.4342 -33.3589 31.4342 -38.9653 -84.5301 -33.3589 -84.5301 21.9372 GPRESSAVG: 48117000 4.44133 32.7775 -34.538 30.858 -40.5453 -82.3853 -31.2282 -82.7646 21.3325 TIMING: 48117000 CPU: 60690.6, 0.00841113/step Wall: 60690.6, 0.00841113/step, 4.39949 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48117000 1863.1203 10355.8316 6838.1665 81.2768 -67546.3006 -701.8175 0.0000 0.0000 21973.9234 -27135.7994 310.5246 -49109.7229 -26970.4641 310.6852 -130.8376 -88.3367 310301.4350 -4.4899 -4.9238 LDB: ============= START OF LOAD BALANCING ============== 60693.6 LDB: ============== END OF LOAD BALANCING =============== 60693.6 LDB: =============== DONE WITH MIGRATION ================ 60693.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60694 LDB: Largest compute 754 load 0.044312 is 14.8% of average load 0.298679 LDB: Average compute 0.010263 is 3.4% of average load 0.298679 LDB: TIME 60694 LOAD: AVG 0.298679 MAX 0.318904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60694 LOAD: AVG 0.298679 MAX 0.318904 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60694 LOAD: AVG 0.298679 MAX 0.314701 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60694 LDB: =============== DONE WITH MIGRATION ================ 60694 Info: useSync: 1 useProxySync: 0 PRESSURE: 48117500 500.007 12.8431 333.586 12.8431 20.1222 121.781 333.586 121.781 252.729 GPRESSURE: 48117500 366.575 168.179 222.021 120.635 155.737 213.074 349.12 -3.48312 332.454 PRESSAVG: 48117500 40.3793 28.4645 -9.44888 28.4645 -12.2175 -80.7718 -9.44888 -80.7718 29.0242 GPRESSAVG: 48117500 40.1679 29.947 -10.3219 26.8128 -11.9734 -81.1195 -10.8481 -80.2572 29.3652 TIMING: 48117500 CPU: 60694.8, 0.00844802/step Wall: 60694.8, 0.00844802/step, 4.41761 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48117500 1863.0535 10222.8272 6876.8973 90.0911 -67571.9351 -665.0367 0.0000 0.0000 22086.3403 -27097.7623 312.1132 -49184.1026 -26931.5341 311.4107 257.6194 284.9222 309434.0024 19.0620 19.1865 PRESSURE: 48118000 188.347 89.1221 193.519 89.1221 236.602 -157.779 193.519 -157.779 -124.22 GPRESSURE: 48118000 202.102 -93.1972 248.477 286.05 82.7953 -214.022 157.751 -50.5709 15.7456 PRESSAVG: 48118000 16.6239 -2.54669 -36.4857 -2.54669 29.1528 -22.7271 -36.4857 -22.7271 -14.9019 GPRESSAVG: 48118000 14.6944 -4.53443 -35.384 -3.85259 31.1922 -22.5402 -39.0149 -21.1758 -15.4063 TIMING: 48118000 CPU: 60699, 0.00835514/step Wall: 60699, 0.00835514/step, 4.36788 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48118000 1872.4732 10449.6558 6857.3859 99.2795 -67908.1452 -670.7831 0.0000 0.0000 21943.1101 -27357.0238 310.0892 -49300.1339 -27194.2772 311.4883 100.2431 100.2142 309694.2700 10.2916 10.1601 PRESSURE: 48118500 334.821 -21.6606 -588.47 -21.6606 245.606 -249.393 -588.47 -249.393 528.895 GPRESSURE: 48118500 356.156 8.67903 -433.489 -110.476 415.402 -132.425 -500.569 -212.763 393.42 PRESSAVG: 48118500 -28.6504 62.879 -31.6325 62.879 -53.2427 -88.6512 -31.6325 -88.6512 22.0772 GPRESSAVG: 48118500 -29.914 63.4942 -31.6337 61.4697 -50.6877 -86.3698 -29.3715 -90.6558 22.7136 TIMING: 48118500 CPU: 60703.2, 0.00841111/step Wall: 60703.2, 0.00841111/step, 4.39597 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48118500 1831.8460 10465.4264 6792.3104 68.0907 -67651.9381 -680.7081 0.0000 0.0000 21860.6512 -27314.3215 308.9239 -49174.9727 -27149.0111 310.6371 369.7738 388.3259 311418.0515 -19.9387 -19.2961 LDB: ============= START OF LOAD BALANCING ============== 60707.1 LDB: ============== END OF LOAD BALANCING =============== 60707.1 LDB: =============== DONE WITH MIGRATION ================ 60707.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60707.4 LDB: Largest compute 754 load 0.043607 is 14.6% of average load 0.298839 LDB: Average compute 0.010268 is 3.4% of average load 0.298839 LDB: TIME 60707.4 LOAD: AVG 0.298839 MAX 0.329167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60707.4 LOAD: AVG 0.298839 MAX 0.329167 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60707.4 LOAD: AVG 0.298839 MAX 0.314975 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60707.4 LDB: =============== DONE WITH MIGRATION ================ 60707.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48119000 -138.218 -233.793 4.29613 -233.793 277.849 -245.749 4.29613 -245.749 32.1197 GPRESSURE: 48119000 -36.5414 -471.457 -71.4019 -301.467 59.3521 -346.304 -112.701 -91.3786 191.234 PRESSAVG: 48119000 4.10387 -11.2878 -14.7368 -11.2878 -47.221 -90.1708 -14.7368 -90.1708 16.3053 GPRESSAVG: 48119000 4.11453 -13.7454 -14.0608 -8.07056 -47.3987 -90.5498 -16.4093 -89.2486 16.1413 TIMING: 48119000 CPU: 60707.4, 0.00840709/step Wall: 60707.4, 0.00840709/step, 4.3927 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48119000 1858.0324 10316.5883 6819.3885 71.1250 -67883.9419 -597.6771 0.0000 0.0000 22077.0941 -27339.3908 311.9826 -49416.4848 -27167.8224 310.2487 57.2502 71.3483 310617.1234 -8.9373 -9.0476 PRESSURE: 48119500 272.434 66.8119 -45.4523 66.8119 518.481 -82.3557 -45.4523 -82.3557 212.646 GPRESSURE: 48119500 291.241 84.4657 -182.813 -22.6516 542.238 -155.828 -29.4829 -250.358 221.793 PRESSAVG: 48119500 13.3272 -13.5291 18.4794 -13.5291 28.2954 -8.52605 18.4794 -8.52605 -26.8045 GPRESSAVG: 48119500 13.9194 -13.4079 18.5712 -14.1454 28.9742 -7.82016 19.8355 -8.07174 -27.8054 TIMING: 48119500 CPU: 60711.5, 0.00834222/step Wall: 60711.5, 0.00834222/step, 4.35765 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48119500 1825.6873 10306.3350 6830.6909 94.1237 -67603.9106 -667.6154 0.0000 0.0000 21824.8947 -27389.7945 308.4186 -49214.6891 -27218.9454 310.1670 334.5204 351.7577 310336.6399 4.9394 5.0294 WRITING COORDINATES TO DCD FILE AT STEP 48120000 WRITING COORDINATES TO RESTART FILE AT STEP 48120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48120000 -401.784 137.267 -134.647 137.267 -376.894 285.79 -134.647 285.79 96.9884 GPRESSURE: 48120000 -364.705 161.593 -111.633 30.9726 -489.925 326.056 -154.665 209.401 119.093 PRESSAVG: 48120000 28.2809 -28.1887 -31.4257 -28.1887 -23.9976 16.8874 -31.4257 16.8874 -8.0972 GPRESSAVG: 48120000 30.3384 -29.0288 -30.6369 -27.9761 -23.7707 17.0019 -32.3109 16.9772 -6.88572 TIMING: 48120000 CPU: 60715.7, 0.00835391/step Wall: 60715.7, 0.00835391/step, 4.3626 hours remaining, 3852.328125 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: 48120000 1841.1519 10298.3251 6815.5499 63.8271 -67751.7740 -758.6130 0.0000 0.0000 21741.4870 -27750.0459 307.2399 -49491.5329 -27585.4527 309.1972 -227.2296 -245.1790 310732.4973 -1.2713 -0.1060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48120000 LDB: ============= START OF LOAD BALANCING ============== 60720.5 LDB: ============== END OF LOAD BALANCING =============== 60720.5 LDB: =============== DONE WITH MIGRATION ================ 60720.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60720.8 LDB: Largest compute 754 load 0.047774 is 16.0% of average load 0.298623 LDB: Average compute 0.010223 is 3.4% of average load 0.298623 LDB: TIME 60720.8 LOAD: AVG 0.298623 MAX 0.319755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60720.8 LOAD: AVG 0.298623 MAX 0.319755 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60720.8 LOAD: AVG 0.298623 MAX 0.314459 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60720.8 LDB: =============== DONE WITH MIGRATION ================ 60720.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48120500 16.4531 -32.6961 206.588 -32.6961 -610.104 89.4875 206.588 89.4875 -100.217 GPRESSURE: 48120500 -91.544 -150.541 152.399 -26.0187 -518.098 110.897 -55.1214 -115.04 -120.504 PRESSAVG: 48120500 -116.696 -2.13721 -18.2022 -2.13721 27.6747 20.3656 -18.2022 20.3656 11.6941 GPRESSAVG: 48120500 -117.521 -4.98964 -19.6805 -0.627904 29.5941 21.5374 -19.0632 20.3735 12.9875 TIMING: 48120500 CPU: 60719.9, 0.00839799/step Wall: 60719.9, 0.00839799/step, 4.38445 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48120500 1868.7078 10259.4631 6869.2809 77.9303 -67804.8232 -747.1767 0.0000 0.0000 21954.1003 -27522.5174 310.2445 -49476.6177 -27352.5579 307.9547 -231.2890 -243.3823 310709.1534 -25.7756 -24.9797 PRESSURE: 48121000 -35.6412 468.789 152.169 468.789 -104.362 206.24 152.169 206.24 -38.9863 GPRESSURE: 48121000 -7.17311 274.51 150.057 635.675 -96.8085 169.523 87.718 112.989 -34.6394 PRESSAVG: 48121000 -24.5137 -9.02581 -37.0818 -9.02581 61.2728 15.1513 -37.0818 15.1513 -6.14943 GPRESSAVG: 48121000 -26.5917 -9.98539 -34.4134 -8.35061 61.0999 15.0944 -37.6342 16.013 -6.12446 TIMING: 48121000 CPU: 60724.1, 0.00833506/step Wall: 60724.1, 0.00833506/step, 4.35044 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48121000 1871.7120 10344.6432 6837.5855 76.7645 -67756.6132 -558.5431 0.0000 0.0000 21900.8859 -27283.5652 309.4925 -49184.4511 -27109.1452 310.2277 -59.6631 -46.2070 312064.9655 10.2032 9.4613 PRESSURE: 48121500 262.073 149.415 166.127 149.415 351.068 91.4288 166.127 91.4288 -211.527 GPRESSURE: 48121500 361.42 167.487 62.953 79.488 315.705 160.386 274.801 55.3402 -171.764 PRESSAVG: 48121500 -12.4969 8.31402 -45.9075 8.31402 34.3346 88.7002 -45.9075 88.7002 3.31779 GPRESSAVG: 48121500 -11.6999 7.67298 -47.342 6.88724 31.4044 88.2164 -44.9613 86.3854 2.65834 TIMING: 48121500 CPU: 60728.3, 0.0083888/step Wall: 60728.3, 0.0083888/step, 4.37732 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48121500 1905.1647 10310.3907 6751.2296 73.3821 -67856.6920 -557.1081 0.0000 0.0000 21784.1545 -27589.4786 307.8429 -49373.6331 -27428.4279 309.1195 133.8713 168.4540 310907.1937 8.3851 7.4543 LDB: ============= START OF LOAD BALANCING ============== 60733.9 LDB: ============== END OF LOAD BALANCING =============== 60733.9 LDB: =============== DONE WITH MIGRATION ================ 60733.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60734.2 LDB: Largest compute 3048 load 0.040909 is 13.8% of average load 0.297303 LDB: Average compute 0.010204 is 3.4% of average load 0.297303 LDB: TIME 60734.2 LOAD: AVG 0.297303 MAX 0.326174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60734.2 LOAD: AVG 0.297303 MAX 0.326174 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60734.2 LOAD: AVG 0.297303 MAX 0.313286 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60734.2 LDB: =============== DONE WITH MIGRATION ================ 60734.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48122000 -358.954 -398.988 110.888 -398.988 -189.979 280.216 110.888 280.216 123.968 GPRESSURE: 48122000 -263.073 -469.908 77.3061 -472.028 -211.095 33.9176 318.101 233.063 130.595 PRESSAVG: 48122000 -68.2113 -20.8082 -67.7504 -20.8082 -29.8125 -9.09572 -67.7504 -9.09572 1.39614 GPRESSAVG: 48122000 -69.4384 -20.9563 -66.5024 -19.9777 -28.3608 -11.2592 -69.2663 -8.30857 1.00347 TIMING: 48122000 CPU: 60732.5, 0.00841244/step Wall: 60732.5, 0.00841244/step, 4.38849 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48122000 1795.6572 10469.1940 6849.9379 91.3847 -67569.6007 -853.8791 0.0000 0.0000 21929.1984 -27288.1076 309.8926 -49217.3060 -27117.5683 309.7623 -141.6551 -114.5243 311319.3427 -32.2092 -32.2652 PRESSURE: 48122500 -403.033 71.0185 -278.46 71.0185 -50.378 -303.811 -278.46 -303.811 -52.4218 GPRESSURE: 48122500 -206.845 178.528 -245.311 321.653 -121.246 -174.852 -377.862 -463.026 -146.714 PRESSAVG: 48122500 -52.8319 8.76827 -80.6613 8.76827 49.2205 -10.7529 -80.6613 -10.7529 10.2695 GPRESSAVG: 48122500 -52.0471 9.89374 -82.2098 9.14799 47.5109 -10.5431 -80.5453 -8.55508 11.2114 TIMING: 48122500 CPU: 60736.7, 0.00838453/step Wall: 60736.7, 0.00838453/step, 4.37277 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48122500 1866.7762 10399.2656 6807.1132 90.2199 -67632.5045 -895.0252 0.0000 0.0000 21752.7099 -27611.4449 307.3985 -49364.1548 -27436.7546 309.4226 -168.6109 -158.2684 310319.9767 2.2194 2.2251 PRESSURE: 48123000 246.056 142.058 -265.084 142.058 -73.5855 99.8949 -265.084 99.8949 47.709 GPRESSURE: 48123000 292.31 148.218 -221.161 159.745 26.694 68.2186 -308.347 221.44 6.6019 PRESSAVG: 48123000 0.286145 -12.3238 -37.8036 -12.3238 9.47738 75.0838 -37.8036 75.0838 -6.31554 GPRESSAVG: 48123000 0.446936 -11.3003 -38.1683 -12.7214 10.7351 74.7704 -38.9516 75.8414 -7.90098 TIMING: 48123000 CPU: 60740.9, 0.00839344/step Wall: 60740.9, 0.00839344/step, 4.37625 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48123000 1875.9613 10347.2337 6875.0407 89.4594 -68035.5686 -489.6289 0.0000 0.0000 21640.5459 -27696.9565 305.8135 -49337.5024 -27533.7226 309.1926 73.3930 108.5353 310263.5215 1.1493 1.0937 PRESSURE: 48123500 -451.637 -370.692 -353.496 -370.692 322.169 -271.41 -353.496 -271.41 165.42 GPRESSURE: 48123500 -296.95 -181.888 -493.046 -489.923 225.417 -230.617 -348.872 -480.731 201.838 PRESSAVG: 48123500 -33.1596 -33.0599 -30.4499 -33.0599 40.279 40.668 -30.4499 40.668 22.42 GPRESSAVG: 48123500 -33.1213 -32.3526 -30.4903 -32.8481 40.721 39.078 -28.4041 40.2894 22.9384 TIMING: 48123500 CPU: 60745.1, 0.00840307/step Wall: 60745.1, 0.00840307/step, 4.3801 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48123500 1862.5783 10323.3767 6780.4392 86.3852 -67883.4955 -590.1506 0.0000 0.0000 21955.5357 -27465.3311 310.2648 -49420.8668 -27289.0788 309.1684 11.9839 43.4351 311365.5665 9.8465 10.1794 LDB: ============= START OF LOAD BALANCING ============== 60747.3 LDB: ============== END OF LOAD BALANCING =============== 60747.3 LDB: =============== DONE WITH MIGRATION ================ 60747.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60747.7 LDB: Largest compute 754 load 0.043422 is 14.6% of average load 0.297282 LDB: Average compute 0.010200 is 3.4% of average load 0.297282 LDB: TIME 60747.7 LOAD: AVG 0.297282 MAX 0.326001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60747.7 LOAD: AVG 0.297282 MAX 0.326001 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60747.7 LOAD: AVG 0.297282 MAX 0.313352 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60747.7 LDB: =============== DONE WITH MIGRATION ================ 60747.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48124000 152.763 305.55 117.088 305.55 -28.4816 47.2649 117.088 47.2649 -548.154 GPRESSURE: 48124000 159.699 293.415 7.99664 175.521 -19.2222 80.9887 137.469 23.8299 -565.501 PRESSAVG: 48124000 -36.056 -36.3072 -4.99047 -36.3072 42.2848 -37.4014 -4.99047 -37.4014 -34.9332 GPRESSAVG: 48124000 -35.5366 -36.9317 -5.11805 -34.5147 41.2997 -36.8873 -6.8377 -38.7211 -35.537 TIMING: 48124000 CPU: 60749.3, 0.00837476/step Wall: 60749.3, 0.00837476/step, 4.36418 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48124000 1861.0106 10231.0125 6848.0403 81.5755 -67669.7577 -701.7840 0.0000 0.0000 22010.2652 -27339.6376 311.0382 -49349.9029 -27161.8015 308.8669 -141.2909 -141.6748 311850.7271 -9.5681 -9.9246 PRESSURE: 48124500 -322.238 154.376 -153.728 154.376 -521.332 -343.89 -153.728 -343.89 -129.112 GPRESSURE: 48124500 -380.123 184.603 30.5036 211.224 -337.956 -368.426 -254.703 -317.349 -105.92 PRESSAVG: 48124500 -20.5528 -47.103 3.47705 -47.103 25.145 -59.6878 3.47705 -59.6878 -17.8467 GPRESSAVG: 48124500 -21.2105 -46.9152 3.53787 -45.6119 26.3609 -59.2535 3.03962 -57.9773 -18.5823 TIMING: 48124500 CPU: 60753.5, 0.00838615/step Wall: 60753.5, 0.00838615/step, 4.36895 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48124500 1838.8520 10243.2947 6790.2323 74.7011 -67652.4401 -794.7629 0.0000 0.0000 21944.4088 -27555.7142 310.1075 -49500.1229 -27386.6548 309.0961 -324.2277 -274.6664 310736.6266 -4.4182 -4.4773 WRITING COORDINATES TO DCD FILE AT STEP 48125000 WRITING COORDINATES TO RESTART FILE AT STEP 48125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48125000 -499.273 -76.7362 115.598 -76.7362 -140.108 97.4779 115.598 97.4779 -900.742 GPRESSURE: 48125000 -387.193 -82.3515 252.997 19.732 -249.856 -42.1597 89.4234 56.3983 -832.863 PRESSAVG: 48125000 61.06 -51.2611 63.9283 -51.2611 -17.3464 11.7579 63.9283 11.7579 12.0501 GPRESSAVG: 48125000 61.4686 -52.8977 66.1127 -52.6578 -19.2443 12.3043 65.5471 8.52194 11.8895 TIMING: 48125000 CPU: 60757.7, 0.00843562/step Wall: 60757.7, 0.00843562/step, 4.39355 hours remaining, 3852.328125 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: 48125000 1859.0340 10288.9708 6791.6408 87.3494 -67384.7291 -806.0102 0.0000 0.0000 21885.1266 -27278.6176 309.2698 -49163.7442 -27098.8891 309.3687 -513.3746 -489.9705 312337.0537 18.5879 18.0379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48125000 LDB: ============= START OF LOAD BALANCING ============== 60760.8 LDB: ============== END OF LOAD BALANCING =============== 60760.8 LDB: =============== DONE WITH MIGRATION ================ 60760.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60761.1 LDB: Largest compute 754 load 0.042327 is 14.2% of average load 0.297092 LDB: Average compute 0.010228 is 3.4% of average load 0.297092 LDB: TIME 60761.1 LOAD: AVG 0.297092 MAX 0.323395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60761.1 LOAD: AVG 0.297092 MAX 0.323395 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60761.1 LOAD: AVG 0.297092 MAX 0.313313 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60761.1 LDB: =============== DONE WITH MIGRATION ================ 60761.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48125500 -312.155 141.057 18.6508 141.057 453.716 -56.955 18.6508 -56.955 16.8426 GPRESSURE: 48125500 -132.403 110.559 160.762 205.899 357.007 -175.406 -82.7451 31.6072 91.2621 PRESSAVG: 48125500 -13.3749 1.41243 16.45 1.41243 50.5491 -37.7761 16.45 -37.7761 2.85112 GPRESSAVG: 48125500 -15.0866 0.297346 15.9238 3.67837 49.5879 -39.1785 15.0193 -34.2369 3.80826 TIMING: 48125500 CPU: 60761.9, 0.00844222/step Wall: 60761.9, 0.00844222/step, 4.39582 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48125500 1872.5703 10348.8597 6816.4026 92.2181 -67856.0633 -486.9725 0.0000 0.0000 21951.9530 -27261.0320 310.2141 -49212.9850 -27083.5348 311.0892 52.8012 105.2887 311205.2364 13.3418 12.7699 PRESSURE: 48126000 660.412 -24.6881 -326.482 -24.6881 576.134 -332.876 -326.482 -332.876 213.496 GPRESSURE: 48126000 622.434 48.9486 -356.881 11.6304 531.687 -272.483 -361.79 -412.145 328.464 PRESSAVG: 48126000 -3.24678 45.4287 -21.0246 45.4287 32.0743 -21.5059 -21.0246 -21.5059 2.12821 GPRESSAVG: 48126000 -4.85915 45.5798 -21.1523 45.5955 32.3181 -21.3233 -19.8157 -22.8562 1.10914 TIMING: 48126000 CPU: 60766.1, 0.008373/step Wall: 60766.1, 0.008373/step, 4.35861 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48126000 1857.2088 10306.2099 6795.6102 88.9109 -68005.0670 -375.2437 0.0000 0.0000 22026.1828 -27306.1879 311.2631 -49332.3707 -27132.7610 311.2632 483.3473 494.1951 311126.6776 10.3186 9.5227 PRESSURE: 48126500 -132.863 159.757 286.964 159.757 -611.554 -186.066 286.964 -186.066 -299.897 GPRESSURE: 48126500 -72.9051 209.485 300.832 202.486 -526.171 -376.921 148.988 -52.9863 -353.95 PRESSAVG: 48126500 5.77141 32.3166 12.8338 32.3166 18.2699 -94.6584 12.8338 -94.6584 -31.899 GPRESSAVG: 48126500 6.36056 34.0181 15.1266 32.5819 19.622 -95.9189 13.2518 -93.3809 -31.034 TIMING: 48126500 CPU: 60770.3, 0.00835748/step Wall: 60770.3, 0.00835748/step, 4.34937 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48126500 1840.1789 10260.5693 6821.6564 81.7738 -67538.7638 -822.6489 0.0000 0.0000 22017.6627 -27339.5716 311.1427 -49357.2343 -27168.9680 310.0053 -348.1047 -317.6754 311394.7812 -2.6192 -1.6838 LDB: ============= START OF LOAD BALANCING ============== 60774.2 LDB: ============== END OF LOAD BALANCING =============== 60774.2 LDB: =============== DONE WITH MIGRATION ================ 60774.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60774.5 LDB: Largest compute 754 load 0.041601 is 13.9% of average load 0.298525 LDB: Average compute 0.010247 is 3.4% of average load 0.298525 LDB: TIME 60774.5 LOAD: AVG 0.298525 MAX 0.322347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60774.5 LOAD: AVG 0.298525 MAX 0.322347 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60774.5 LOAD: AVG 0.298525 MAX 0.314893 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60774.5 LDB: =============== DONE WITH MIGRATION ================ 60774.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48127000 -326.51 -50.6255 541.538 -50.6255 -341.981 -15.7059 541.538 -15.7059 -427.781 GPRESSURE: 48127000 -85.9794 -26.0755 608.677 -74.6618 -423.399 -69.4415 585.411 96.2457 -522.367 PRESSAVG: 48127000 -31.9174 7.5947 -61.7815 7.5947 7.85191 -33.9741 -61.7815 -33.9741 -0.682316 GPRESSAVG: 48127000 -32.2059 7.61632 -60.5959 7.83938 6.99204 -34.5908 -61.6157 -35.8202 -1.19273 TIMING: 48127000 CPU: 60774.5, 0.00841737/step Wall: 60774.5, 0.00841737/step, 4.37937 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48127000 1900.5975 10375.9145 6805.6586 89.7419 -68089.4436 -527.0200 0.0000 0.0000 21729.9291 -27714.6219 307.0766 -49444.5510 -27545.6660 308.5832 -365.4242 -343.9152 311424.8713 -8.2493 -8.8022 PRESSURE: 48127500 -135.341 -87.791 -131.352 -87.791 275.809 -2.01563 -131.352 -2.01563 -176.388 GPRESSURE: 48127500 -85.4644 -63.6299 -144.916 2.05381 212.993 21.1448 -207.112 -46.5627 -65.0809 PRESSAVG: 48127500 -56.2199 -45.6997 -56.1725 -45.6997 104.521 -14.8729 -56.1725 -14.8729 -27.8819 GPRESSAVG: 48127500 -54.7421 -45.7675 -56.7018 -44.3354 103.232 -15.1144 -57.1487 -14.5892 -27.78 TIMING: 48127500 CPU: 60778.7, 0.00840161/step Wall: 60778.7, 0.00840161/step, 4.37001 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48127500 1914.9861 10390.8234 6780.9675 83.8837 -67880.6930 -638.1303 0.0000 0.0000 22058.3268 -27289.8357 311.7174 -49348.1625 -27114.1615 308.5006 -11.9734 20.8159 310243.8146 6.8065 6.9034 PRESSURE: 48128000 105.495 -138.736 158.96 -138.736 306.046 -7.48345 158.96 -7.48345 -110.528 GPRESSURE: 48128000 48.7979 -101.7 -19.0314 -78.7765 255.836 15.712 182.31 -36.1402 60.4189 PRESSAVG: 48128000 -6.53074 -111.863 51.8465 -111.863 35.4202 -47.8052 51.8465 -47.8052 47.7482 GPRESSAVG: 48128000 -7.90442 -113.423 53.8502 -112.332 35.9233 -48.5432 51.9701 -48.8501 47.7015 TIMING: 48128000 CPU: 60782.9, 0.00840032/step Wall: 60782.9, 0.00840032/step, 4.36816 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48128000 1869.1335 10411.5984 6839.0708 86.1874 -67648.9232 -793.5264 0.0000 0.0000 22151.5860 -27084.8735 313.0352 -49236.4595 -26912.1563 310.8531 100.3380 121.6842 310249.6383 25.5459 25.2401 LDB: ============= START OF LOAD BALANCING ============== 60787.6 LDB: ============== END OF LOAD BALANCING =============== 60787.6 LDB: =============== DONE WITH MIGRATION ================ 60787.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60788 LDB: Largest compute 754 load 0.042405 is 14.2% of average load 0.297691 LDB: Average compute 0.010226 is 3.4% of average load 0.297691 LDB: TIME 60788 LOAD: AVG 0.297691 MAX 0.32268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60788 LOAD: AVG 0.297691 MAX 0.32268 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60788 LOAD: AVG 0.297691 MAX 0.313949 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60788 LDB: =============== DONE WITH MIGRATION ================ 60788 Info: useSync: 1 useProxySync: 0 PRESSURE: 48128500 24.3688 346.411 -49.7919 346.411 341.08 149.992 -49.7919 149.992 -435.213 GPRESSURE: 48128500 38.2582 138.445 -120.688 549.038 391.594 92.2237 -130.82 209.197 -396.015 PRESSAVG: 48128500 14.6568 8.80455 -19.4544 8.80455 -31.8468 18.3118 -19.4544 18.3118 6.65365 GPRESSAVG: 48128500 14.054 9.00944 -16.5809 10.804 -31.0283 17.8408 -21.5126 15.5702 6.89769 TIMING: 48128500 CPU: 60787.1, 0.00841209/step Wall: 60787.1, 0.00841209/step, 4.37312 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48128500 1834.2319 10378.4293 6873.6298 75.5201 -67552.2964 -695.4726 0.0000 0.0000 22075.4799 -27010.4781 311.9598 -49085.9579 -26836.5694 311.5593 -23.2549 11.2790 310650.3734 -3.5121 -3.3589 PRESSURE: 48129000 -212.518 212.333 189.945 212.333 523.056 -125.588 189.945 -125.588 -19.7795 GPRESSURE: 48129000 5.63778 155.456 117.017 67.9408 370.267 -151.136 334.341 -223.813 -46.0342 PRESSAVG: 48129000 28.0726 34.16 -76.6296 34.16 9.61623 -50.3073 -76.6296 -50.3073 -5.27305 GPRESSAVG: 48129000 29.6769 34.1434 -76.1676 34.3085 9.45353 -50.7639 -76.9402 -49.7501 -4.33773 TIMING: 48129000 CPU: 60791.3, 0.00836272/step Wall: 60791.3, 0.00836272/step, 4.34629 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48129000 1781.9206 10353.5562 6841.8494 82.4887 -67437.5222 -823.7871 0.0000 0.0000 22036.2277 -27165.2667 311.4051 -49201.4944 -26994.1896 311.2073 96.9196 109.9570 310606.3697 10.8053 11.5976 PRESSURE: 48129500 584.976 -439.119 142.277 -439.119 -129.542 222.388 142.277 222.388 156.676 GPRESSURE: 48129500 480.562 -456.276 220.83 -589.692 -72.5805 331.347 406.696 59.6873 273.132 PRESSAVG: 48129500 -20.5755 6.59243 24.2501 6.59243 37.5251 -6.11561 24.2501 -6.11561 -23.4724 GPRESSAVG: 48129500 -20.8746 7.10037 23.2058 6.77824 38.1535 -5.57458 27.5642 -7.01943 -24.1425 TIMING: 48129500 CPU: 60795.5, 0.00838744/step Wall: 60795.5, 0.00838744/step, 4.35797 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48129500 1882.3908 10319.1087 6933.1311 80.8594 -67953.0546 -571.9602 0.0000 0.0000 22027.2672 -27282.2577 311.2784 -49309.5249 -27115.1044 310.5565 204.0368 227.0379 309403.5427 -2.1743 -2.2878 LDB: ============= START OF LOAD BALANCING ============== 60801 LDB: ============== END OF LOAD BALANCING =============== 60801 LDB: =============== DONE WITH MIGRATION ================ 60801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60801.4 LDB: Largest compute 952 load 0.039968 is 13.4% of average load 0.298332 LDB: Average compute 0.010229 is 3.4% of average load 0.298332 LDB: TIME 60801.4 LOAD: AVG 0.298332 MAX 0.319413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60801.4 LOAD: AVG 0.298332 MAX 0.319413 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60801.4 LOAD: AVG 0.298332 MAX 0.314574 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60801.4 LDB: =============== DONE WITH MIGRATION ================ 60801.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48130000 WRITING COORDINATES TO RESTART FILE AT STEP 48130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48130000 159.241 -87.5538 -81.0332 -87.5538 -169.791 446.216 -81.0332 446.216 -205.819 GPRESSURE: 48130000 233.849 -8.7159 -74.6815 68.89 -8.47322 500.249 131.885 383.912 -336.469 PRESSAVG: 48130000 20.6437 27.4251 32.5689 27.4251 25.1762 -21.1981 32.5689 -21.1981 29.1776 GPRESSAVG: 48130000 20.6672 25.5921 32.3252 29.7529 26.1159 -19.903 30.8606 -22.4905 28.8382 TIMING: 48130000 CPU: 60799.7, 0.00844654/step Wall: 60799.7, 0.00844654/step, 4.38751 hours remaining, 3852.328125 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: 48130000 1843.1352 10422.8562 6805.5583 90.0884 -67947.5526 -493.0703 0.0000 0.0000 21889.8066 -27389.1781 309.3359 -49278.9847 -27220.7795 310.9995 -72.1231 -37.0314 311193.9068 24.9992 25.2071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48130000 PRESSURE: 48130500 377.766 -154.218 1.45207 -154.218 -44.2101 -439.61 1.45207 -439.61 485.12 GPRESSURE: 48130500 537.001 35.9248 7.11855 -32.4466 127.45 -393.711 -19.9353 -531.065 223.552 PRESSAVG: 48130500 27.0933 20.3271 31.4538 20.3271 -0.562799 -47.2651 31.4538 -47.2651 11.0888 GPRESSAVG: 48130500 28.0725 19.7468 31.1 20.3084 -1.48646 -45.6915 31.0967 -48.1332 10.8405 TIMING: 48130500 CPU: 60803.9, 0.00840945/step Wall: 60803.9, 0.00840945/step, 4.36707 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48130500 1905.5028 10464.9042 6872.1450 86.1131 -67954.1241 -498.4515 0.0000 0.0000 21820.4169 -27303.4937 308.3553 -49123.9105 -27141.0961 310.9750 272.8919 296.0008 309506.5794 12.5398 12.4755 PRESSURE: 48131000 108.639 152.22 107.573 152.22 -176.134 -19.7706 107.573 -19.7706 -188.426 GPRESSURE: 48131000 -62.6899 215.324 133.017 45.8254 -87.5446 -24.7246 -73.993 144.51 -157.979 PRESSAVG: 48131000 96.5952 29.5257 1.46176 29.5257 -136.475 19.2555 1.46176 19.2555 -2.49321 GPRESSAVG: 48131000 94.4137 27.7374 1.9421 30.168 -135.474 18.9188 0.456351 19.3161 -2.48596 TIMING: 48131000 CPU: 60808.1, 0.00835703/step Wall: 60808.1, 0.00835703/step, 4.33869 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48131000 1871.5968 10389.3321 6905.2625 84.0688 -67893.9542 -636.0430 0.0000 0.0000 22112.7763 -27166.9608 312.4868 -49279.7370 -26990.9757 310.0299 -85.3069 -102.7378 309961.2892 -14.1242 -14.5153 PRESSURE: 48131500 -79.7379 50.061 116.678 50.061 -389.291 -157.762 116.678 -157.762 -121.664 GPRESSURE: 48131500 -142.094 147.385 -183.711 195.814 -383.723 -123.816 222.638 -105.025 -61.4347 PRESSAVG: 48131500 32.2885 64.0365 -4.98469 64.0365 -84.8264 -22.2527 -4.98469 -22.2527 -24.9985 GPRESSAVG: 48131500 33.4763 63.4019 -5.56578 64.4664 -85.8444 -21.2936 -5.25405 -24.1734 -26.0886 TIMING: 48131500 CPU: 60812.2, 0.00836946/step Wall: 60812.2, 0.00836946/step, 4.34398 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48131500 1902.4682 10307.1496 6853.6524 96.1218 -67478.7722 -865.6691 0.0000 0.0000 22095.3809 -27089.6684 312.2410 -49185.0493 -26910.3009 309.9461 -196.8977 -195.7507 312220.3288 -25.8455 -26.1522 LDB: ============= START OF LOAD BALANCING ============== 60814.5 LDB: ============== END OF LOAD BALANCING =============== 60814.5 LDB: =============== DONE WITH MIGRATION ================ 60814.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60814.8 LDB: Largest compute 754 load 0.043505 is 14.6% of average load 0.297630 LDB: Average compute 0.010221 is 3.4% of average load 0.297630 LDB: TIME 60814.8 LOAD: AVG 0.29763 MAX 0.321381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60814.8 LOAD: AVG 0.29763 MAX 0.321381 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60814.8 LOAD: AVG 0.29763 MAX 0.31373 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60814.8 LDB: =============== DONE WITH MIGRATION ================ 60814.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48132000 -100.313 164.257 -158.545 164.257 68.7931 115.859 -158.545 115.859 -257.208 GPRESSURE: 48132000 -256.507 89.7819 -100.206 206.63 120.321 -39.1231 -64.3702 148.796 -132.695 PRESSAVG: 48132000 -4.2343 70.1606 -29.2004 70.1606 7.8242 -60.1864 -29.2004 -60.1864 29.6226 GPRESSAVG: 48132000 -4.89968 70.6604 -29.9223 70.7227 8.05891 -61.135 -28.2683 -60.4913 31.1843 TIMING: 48132000 CPU: 60816.4, 0.00837197/step Wall: 60816.4, 0.00837197/step, 4.34412 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48132000 1911.3717 10284.2701 6839.6599 78.8982 -67668.9638 -708.4531 0.0000 0.0000 22022.9084 -27240.3085 311.2168 -49263.2169 -27072.2620 310.2945 -96.2427 -89.6269 309722.8999 11.0708 11.4479 PRESSURE: 48132500 16.0681 50.972 -33.9697 50.972 -30.9713 -4.21955 -33.9697 -4.21955 -538.406 GPRESSURE: 48132500 98.4547 102.239 -83.7759 15.2261 5.46527 -81.5111 -3.22377 5.58458 -610.576 PRESSAVG: 48132500 11.3925 -14.2345 15.7008 -14.2345 -10.1068 24.0585 15.7008 24.0585 -12.4057 GPRESSAVG: 48132500 11.211 -11.1524 17.4178 -15.1148 -8.89348 27.0112 15.7613 25.2994 -13.9988 TIMING: 48132500 CPU: 60820.6, 0.00837211/step Wall: 60820.6, 0.00837211/step, 4.34303 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48132500 1883.9733 10269.1465 6855.5782 75.8322 -67599.9205 -751.7459 0.0000 0.0000 21832.9907 -27434.1456 308.5330 -49267.1362 -27263.6585 308.9252 -184.4365 -168.8854 312447.5768 -3.7067 -3.8938 PRESSURE: 48133000 -117.725 -411.316 -702.683 -411.316 -173.072 -96.1783 -702.683 -96.1783 637.093 GPRESSURE: 48133000 -11.2799 -394.569 -767.834 -301.991 -89.5993 -61.7588 -391.915 -68.2544 442.957 PRESSAVG: 48133000 55.2324 39.14 -42.4647 39.14 -50.2875 3.02205 -42.4647 3.02205 -17.1527 GPRESSAVG: 48133000 53.317 36.9528 -44.9306 41.6982 -51.9133 2.62844 -42.4019 2.88816 -16.8075 TIMING: 48133000 CPU: 60824.8, 0.00842872/step Wall: 60824.8, 0.00842872/step, 4.37123 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48133000 1884.7215 10443.5610 6824.1704 90.6349 -67639.1972 -640.3709 0.0000 0.0000 21843.8039 -27192.6763 308.6858 -49036.4802 -27025.7772 309.0080 115.4318 114.0259 310509.2332 -4.0692 -5.1346 LDB: ============= START OF LOAD BALANCING ============== 60827.9 LDB: ============== END OF LOAD BALANCING =============== 60827.9 LDB: =============== DONE WITH MIGRATION ================ 60827.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60828.2 LDB: Largest compute 754 load 0.041889 is 14.1% of average load 0.297809 LDB: Average compute 0.010209 is 3.4% of average load 0.297809 LDB: TIME 60828.2 LOAD: AVG 0.297809 MAX 0.324541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60828.2 LOAD: AVG 0.297809 MAX 0.324541 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60828.3 LOAD: AVG 0.297809 MAX 0.313735 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60828.3 LDB: =============== DONE WITH MIGRATION ================ 60828.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48133500 -273.922 -17.9046 -9.30156 -17.9046 282.701 -287.975 -9.30156 -287.975 -271.406 GPRESSURE: 48133500 -188.723 -105.022 48.4292 46.9665 159.814 -321.539 -91.7142 -145.807 -204.094 PRESSAVG: 48133500 -22.762 -22.0637 -41.4094 -22.0637 22.177 28.651 -41.4094 28.651 1.18849 GPRESSAVG: 48133500 -23.8391 -22.6804 -41.0464 -21.3689 22.693 26.1385 -43.4477 28.0969 0.14837 TIMING: 48133500 CPU: 60829.1, 0.00844018/step Wall: 60829.1, 0.00844018/step, 4.376 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48133500 1872.5120 10386.2593 6786.2201 81.4057 -67578.1632 -747.4233 0.0000 0.0000 22036.0989 -27163.0906 311.4032 -49199.1894 -26989.3831 310.7875 -87.5420 -77.6675 311059.2881 0.2012 -0.3326 PRESSURE: 48134000 -110.475 -2.26199 -77.3952 -2.26199 -722.775 259.46 -77.3952 259.46 -1077 GPRESSURE: 48134000 -276.274 -14.4302 -116.138 54.5388 -631.527 131.536 -29.1823 388.875 -996.822 PRESSAVG: 48134000 -25.4613 23.4288 13.3082 23.4288 42.6105 28.9891 13.3082 28.9891 4.26322 GPRESSAVG: 48134000 -24.5577 22.3311 12.1101 22.4707 40.6836 31.4557 10.3861 31.4331 4.61232 TIMING: 48134000 CPU: 60833.3, 0.00839599/step Wall: 60833.3, 0.00839599/step, 4.35192 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48134000 1883.0854 10392.5486 6867.5954 81.4307 -67443.6206 -849.3510 0.0000 0.0000 21970.5821 -27097.7294 310.4774 -49068.3114 -26927.1595 311.0618 -636.7494 -634.8744 311756.8475 7.1375 6.9128 PRESSURE: 48134500 -403.003 44.1666 -243.923 44.1666 -654.659 -56.9509 -243.923 -56.9509 295.35 GPRESSURE: 48134500 -472.954 288.245 -341.206 70.8339 -580.94 -118.912 -193.704 -65.6064 366.804 PRESSAVG: 48134500 10.3838 -45.0545 14.3164 -45.0545 63.9823 18.2465 14.3164 18.2465 24.6475 GPRESSAVG: 48134500 11.1422 -44.4976 15.2644 -44.9932 63.3181 18.1812 14.5204 16.3819 22.4308 TIMING: 48134500 CPU: 60837.5, 0.00841998/step Wall: 60837.5, 0.00841998/step, 4.36318 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48134500 1860.1073 10234.7662 6857.3907 92.4196 -67462.0909 -846.5993 0.0000 0.0000 22130.8670 -27133.1394 312.7425 -49264.0064 -26952.1606 311.0205 -254.1038 -229.0297 309128.4476 33.0045 32.2970 LDB: ============= START OF LOAD BALANCING ============== 60841.4 LDB: ============== END OF LOAD BALANCING =============== 60841.4 LDB: =============== DONE WITH MIGRATION ================ 60841.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60841.7 LDB: Largest compute 754 load 0.042848 is 14.4% of average load 0.297948 LDB: Average compute 0.010219 is 3.4% of average load 0.297948 LDB: TIME 60841.7 LOAD: AVG 0.297948 MAX 0.32107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60841.7 LOAD: AVG 0.297948 MAX 0.32107 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60841.7 LOAD: AVG 0.297948 MAX 0.313474 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60841.7 LDB: =============== DONE WITH MIGRATION ================ 60841.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48135000 WRITING COORDINATES TO RESTART FILE AT STEP 48135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48135000 842.354 7.39936 -360.257 7.39936 700.547 -93.4372 -360.257 -93.4372 335.205 GPRESSURE: 48135000 864.644 68.2426 -205.076 -63.9659 669.937 -190.333 -324.245 -173.147 358.906 PRESSAVG: 48135000 -32.988 3.86325 -69.9906 3.86325 0.683434 -14.4415 -69.9906 -14.4415 -28.8631 GPRESSAVG: 48135000 -33.6863 3.97107 -69.9146 4.09238 0.416166 -14.4715 -69.7839 -12.4612 -29.4454 TIMING: 48135000 CPU: 60841.7, 0.00847039/step Wall: 60841.7, 0.00847039/step, 4.38813 hours remaining, 3852.328125 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: 48135000 1843.1991 10479.8967 6887.3985 79.7901 -67711.5179 -565.7451 0.0000 0.0000 21720.2694 -27266.7093 306.9401 -48986.9787 -27107.1481 310.0678 626.0354 631.1620 310984.8758 -20.3892 -20.9052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48135000 PRESSURE: 48135500 -589.2 -9.33542 47.6538 -9.33542 -124.516 264.432 47.6538 264.432 145.74 GPRESSURE: 48135500 -685.4 65.7164 74.1166 -147.457 40.4314 224.714 20.7651 1.56428 141.181 PRESSAVG: 48135500 -26.5965 73.7479 -46.1643 73.7479 40.3211 -21.7276 -46.1643 -21.7276 -4.13864 GPRESSAVG: 48135500 -28.2297 74.8095 -47.9808 77.3688 37.7888 -20.2903 -47.4046 -23.9751 -3.83733 TIMING: 48135500 CPU: 60845.9, 0.0083808/step Wall: 60845.9, 0.0083808/step, 4.34055 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48135500 1861.6286 10365.1194 6865.7157 82.5553 -67370.5010 -809.2958 0.0000 0.0000 21810.0617 -27194.7160 308.2090 -49004.7777 -27027.5819 310.2418 -189.3255 -167.9292 312215.5861 3.1953 1.9073 PRESSURE: 48136000 -572.911 128.381 -70.5434 128.381 155.208 -238.076 -70.5434 -238.076 348.47 GPRESSURE: 48136000 -522.198 205.455 3.2107 121.487 145.664 -90.8394 79.8789 -90.5769 318.196 PRESSAVG: 48136000 -22.885 93.9303 -3.78083 93.9303 5.59372 -4.71742 -3.78083 -4.71742 20.9032 GPRESSAVG: 48136000 -23.0349 95.4982 -2.78005 91.4279 5.11212 -5.01573 -4.47715 -5.96915 20.6188 TIMING: 48136000 CPU: 60850.1, 0.00849626/step Wall: 60850.1, 0.00849626/step, 4.39918 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48136000 1845.7707 10297.8876 6876.6368 83.6778 -67481.3442 -806.2558 0.0000 0.0000 22070.5519 -27113.0752 311.8901 -49183.6271 -26934.2241 310.7654 -23.0776 -19.4462 310896.1027 1.2039 0.8986 LDB: ============= START OF LOAD BALANCING ============== 60854.9 LDB: ============== END OF LOAD BALANCING =============== 60854.9 LDB: =============== DONE WITH MIGRATION ================ 60854.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60855.2 LDB: Largest compute 754 load 0.039938 is 13.4% of average load 0.298117 LDB: Average compute 0.010236 is 3.4% of average load 0.298117 LDB: TIME 60855.2 LOAD: AVG 0.298117 MAX 0.316907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60855.2 LOAD: AVG 0.298117 MAX 0.316907 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60855.2 LOAD: AVG 0.298117 MAX 0.314462 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60855.2 LDB: =============== DONE WITH MIGRATION ================ 60855.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48136500 21.3214 -24.5613 20.1983 -24.5613 395.12 35.0011 20.1983 35.0011 709.81 GPRESSURE: 48136500 265.523 -9.11396 51.6633 -35.1946 222.135 -79.7232 156.954 131.145 709.041 PRESSAVG: 48136500 36.175 14.5666 -57.0865 14.5666 -53.6688 35.7585 -57.0865 35.7585 1.86285 GPRESSAVG: 48136500 37.6605 12.5603 -57.4725 15.8624 -55.2549 34.9117 -56.5861 36.7465 1.67268 TIMING: 48136500 CPU: 60854.4, 0.0084662/step Wall: 60854.4, 0.0084662/step, 4.38244 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48136500 1899.5660 10415.9175 6850.3110 88.3164 -67982.5592 -396.2847 0.0000 0.0000 21915.6066 -27209.1264 309.7005 -49124.7330 -27034.3875 311.0128 375.4170 398.8993 309687.4442 -5.2103 -5.3072 PRESSURE: 48137000 298.476 563.719 49.9976 563.719 482.158 481.082 49.9976 481.082 28.6151 GPRESSURE: 48137000 484.854 700.954 105.268 525.88 370.675 390.483 124.626 446.704 67.1925 PRESSAVG: 48137000 28.921 30.126 -14.8728 30.126 7.8753 -13.7063 -14.8728 -13.7063 19.8531 GPRESSAVG: 48137000 28.5836 30.7294 -15.621 29.6871 8.81171 -13.9912 -16.1555 -14.966 19.1215 TIMING: 48137000 CPU: 60858.6, 0.00849649/step Wall: 60858.6, 0.00849648/step, 4.39693 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48137000 1830.8410 10462.4752 6811.8958 90.6088 -67831.6776 -657.5436 0.0000 0.0000 22010.4486 -27282.9518 311.0408 -49293.4003 -27115.9522 309.5628 269.7498 307.5739 310306.7766 18.8831 18.8389 PRESSURE: 48137500 589.149 144.485 -216.006 144.485 -305.807 381.986 -216.006 381.986 -663.435 GPRESSURE: 48137500 407.12 -61.5459 -106.767 -85.5081 -121.255 299.609 -121.378 541.462 -604.439 PRESSAVG: 48137500 26.6061 -31.1035 -45.9669 -31.1035 -5.64089 -42.1583 -45.9669 -42.1583 5.0403 GPRESSAVG: 48137500 26.0386 -32.7254 -44.517 -31.8869 -6.1095 -43.5492 -45.6627 -41.7075 3.32284 TIMING: 48137500 CPU: 60862.8, 0.00843709/step Wall: 60862.8, 0.00843709/step, 4.36502 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48137500 1856.0671 10551.8290 6872.5119 81.1865 -67568.1623 -619.1534 0.0000 0.0000 21989.7714 -26835.9498 310.7486 -48825.7212 -26667.6212 311.7693 -126.6978 -106.1911 312110.0633 8.6685 7.7506 LDB: ============= START OF LOAD BALANCING ============== 60868.5 LDB: ============== END OF LOAD BALANCING =============== 60868.5 LDB: =============== DONE WITH MIGRATION ================ 60868.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60868.8 LDB: Largest compute 952 load 0.040832 is 13.7% of average load 0.297597 LDB: Average compute 0.010211 is 3.4% of average load 0.297597 LDB: TIME 60868.8 LOAD: AVG 0.297597 MAX 0.324454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60868.8 LOAD: AVG 0.297597 MAX 0.324454 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60868.8 LOAD: AVG 0.297597 MAX 0.31354 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60868.8 LDB: =============== DONE WITH MIGRATION ================ 60868.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48138000 -352.311 328.515 -497.952 328.515 319.241 0.685956 -497.952 0.685955 -227.961 GPRESSURE: 48138000 -167.058 375.71 -749.7 400.209 272.29 35.6545 -437.982 88.9469 -317.805 PRESSAVG: 48138000 -31.1891 -23.4203 -39.955 -23.4203 57.1624 32.564 -39.955 32.564 1.83472 GPRESSAVG: 48138000 -29.9861 -23.1983 -40.9916 -25.1423 57.0015 34.0239 -39.791 29.4876 -0.0328396 TIMING: 48138000 CPU: 60867.1, 0.008516/step Wall: 60867.1, 0.008516/step, 4.40467 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48138000 1891.2639 10486.8893 6883.3058 71.2972 -67759.0521 -512.2716 0.0000 0.0000 22117.0805 -26821.4870 312.5476 -48938.5675 -26657.5516 311.9751 -87.0104 -70.8579 310808.7154 9.2694 8.9942 PRESSURE: 48138500 -81.9654 -373.435 -295.933 -373.435 -254.159 252.343 -295.933 252.343 328.649 GPRESSURE: 48138500 -30.18 -415.315 -384.524 -257.863 -202.154 273.062 -11.634 189.14 207.964 PRESSAVG: 48138500 31.0148 21.817 -46.7162 21.817 -5.60143 2.71366 -46.7162 2.71366 -17.0374 GPRESSAVG: 48138500 29.8857 22.1109 -45.3722 22.5967 -5.80039 2.00152 -48.1335 5.59665 -16.1528 TIMING: 48138500 CPU: 60871.3, 0.00843415/step Wall: 60871.3, 0.00843415/step, 4.36116 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48138500 1817.4485 10321.6075 6820.4305 78.2083 -67488.8856 -744.3930 0.0000 0.0000 22228.2640 -26967.3200 314.1188 -49195.5839 -26784.7860 312.4115 -2.4917 -8.1233 311496.3906 2.7920 2.6442 PRESSURE: 48139000 -370.617 379.742 -138.439 379.742 109.191 -418.198 -138.439 -418.198 -295.874 GPRESSURE: 48139000 -239.182 422.347 -228.149 329.246 63.3695 -123.684 -159.32 -261.502 -292.33 PRESSAVG: 48139000 -21.4291 -10.4686 -39.5707 -10.4686 34.7413 53.6183 -39.5707 53.6183 30.6313 GPRESSAVG: 48139000 -20.3566 -8.77024 -42.747 -12.1189 36.6228 52.4734 -37.6323 53.5648 30.6338 TIMING: 48139000 CPU: 60875.5, 0.00838759/step Wall: 60875.5, 0.00838759/step, 4.33592 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48139000 1899.6837 10433.8280 6855.2748 81.0712 -67205.0391 -907.2699 0.0000 0.0000 22175.3491 -26667.1021 313.3711 -48842.4512 -26491.8064 311.6536 -185.7667 -156.0472 311928.9382 14.6478 15.6333 PRESSURE: 48139500 678.141 -78.0701 378.775 -78.0701 464.561 -373.83 378.775 -373.83 -99.7563 GPRESSURE: 48139500 737.571 132.947 296.469 -108.597 417.002 -63.1496 402.344 -358.716 -62.5729 PRESSAVG: 48139500 -77.8497 -4.07761 6.12137 -4.07761 50.2753 25.5174 6.12137 25.5174 33.866 GPRESSAVG: 48139500 -76.6537 -4.79267 4.5248 -4.81692 50.0429 24.6013 5.3896 26.5874 33.7219 TIMING: 48139500 CPU: 60879.7, 0.00844582/step Wall: 60879.7, 0.00844582/step, 4.36485 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48139500 1879.5158 10446.3635 6874.8808 84.0659 -67616.7222 -685.1315 0.0000 0.0000 21825.3214 -27191.7063 308.4246 -49017.0277 -27022.0345 311.4324 347.6484 364.0000 311304.5656 2.0972 2.3703 LDB: ============= START OF LOAD BALANCING ============== 60882 LDB: ============== END OF LOAD BALANCING =============== 60882 LDB: =============== DONE WITH MIGRATION ================ 60882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60882.3 LDB: Largest compute 3203 load 0.042710 is 14.3% of average load 0.298266 LDB: Average compute 0.010253 is 3.4% of average load 0.298266 LDB: TIME 60882.3 LOAD: AVG 0.298266 MAX 0.329976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60882.3 LOAD: AVG 0.298266 MAX 0.329976 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60882.3 LOAD: AVG 0.298266 MAX 0.313908 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60882.3 LDB: =============== DONE WITH MIGRATION ================ 60882.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48140000 WRITING COORDINATES TO RESTART FILE AT STEP 48140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48140000 263.273 -172.107 12.6123 -172.107 -533.313 -280.898 12.6123 -280.898 -441.846 GPRESSURE: 48140000 317.654 -237.078 67.7876 -170.283 -343.769 -359.351 81.1337 -78.691 -555.322 PRESSAVG: 48140000 -15.4685 -25.7293 15.6119 -25.7293 49.3358 34.5312 15.6119 34.5312 -13.5944 GPRESSAVG: 48140000 -18.0481 -24.0275 15.2698 -25.9434 51.6859 35.4873 17.6113 34.1842 -13.8809 TIMING: 48140000 CPU: 60884, 0.00851582/step Wall: 60884, 0.00851582/step, 4.39984 hours remaining, 3852.328125 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: 48140000 1862.0381 10283.1531 6836.9775 80.8998 -67597.5710 -779.3381 0.0000 0.0000 22025.7297 -27288.1110 311.2567 -49313.8407 -27122.9589 309.6931 -237.2954 -193.8123 310107.7578 6.7576 6.5856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48140000 PRESSURE: 48140500 275.984 -147.591 147.686 -147.591 82.2929 -61.5576 147.686 -61.5576 159.426 GPRESSURE: 48140500 235.387 -292.143 221.316 39.0514 209.182 16.1816 93.0061 -100.156 203.789 PRESSAVG: 48140500 -0.362547 -35.6613 -39.1864 -35.6613 -57.5167 7.65669 -39.1864 7.65669 19.5952 GPRESSAVG: 48140500 0.219885 -36.3023 -38.5324 -35.2143 -56.8368 8.02046 -38.5295 6.59418 19.7314 TIMING: 48140500 CPU: 60888.2, 0.00836434/step Wall: 60888.2, 0.00836434/step, 4.32041 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48140500 1821.0293 10281.0312 6826.1453 74.9607 -67742.6162 -766.3968 0.0000 0.0000 22024.3332 -27481.5132 311.2370 -49505.8464 -27312.7092 309.4155 172.5679 216.1192 309742.3399 -12.7614 -12.2952 PRESSURE: 48141000 492.994 37.5652 -243.875 37.5652 -376.838 165.53 -243.875 165.53 9.13577 GPRESSURE: 48141000 563.765 64.2152 -454.066 -106.547 -326.483 202.303 -308.855 40.5218 -27.849 PRESSAVG: 48141000 56.3059 60.0488 -7.96062 60.0488 4.58813 14.9327 -7.96062 14.9327 -5.30233 GPRESSAVG: 48141000 56.0397 61.0201 -8.88943 59.5673 6.29481 15.8249 -10.2792 15.8021 -4.29836 TIMING: 48141000 CPU: 60892.4, 0.00838343/step Wall: 60892.4, 0.00838343/step, 4.32911 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48141000 1869.3393 10491.3798 6884.3903 87.9331 -67857.1745 -617.3490 0.0000 0.0000 21898.3063 -27243.1747 309.4560 -49141.4810 -27073.2999 309.8289 41.7637 69.8109 308275.7443 18.5306 19.3454 LDB: ============= START OF LOAD BALANCING ============== 60895.4 LDB: ============== END OF LOAD BALANCING =============== 60895.4 LDB: =============== DONE WITH MIGRATION ================ 60895.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60895.8 LDB: Largest compute 754 load 0.042720 is 14.3% of average load 0.298335 LDB: Average compute 0.010260 is 3.4% of average load 0.298335 LDB: TIME 60895.8 LOAD: AVG 0.298335 MAX 0.326915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60895.8 LOAD: AVG 0.298335 MAX 0.326915 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60895.8 LOAD: AVG 0.298335 MAX 0.314458 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60895.8 LDB: =============== DONE WITH MIGRATION ================ 60895.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48141500 318.978 -143.042 70.8151 -143.042 188.421 -95.4738 70.8151 -95.4738 -371.153 GPRESSURE: 48141500 354.398 -62.3933 40.2871 -227.21 103.567 -96.1227 14.7409 -50.3744 -326.469 PRESSAVG: 48141500 66.8097 37.8512 -40.7484 37.8512 -54.2888 -14.2964 -40.7484 -14.2964 -23.4911 GPRESSAVG: 48141500 65.4876 37.0858 -40.8718 36.8036 -54.5223 -14.4113 -41.6256 -13.3197 -22.2613 TIMING: 48141500 CPU: 60896.6, 0.00842101/step Wall: 60896.6, 0.00842101/step, 4.34734 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48141500 1945.9941 10265.9499 6877.1188 77.2192 -67637.4043 -686.8584 0.0000 0.0000 21983.1670 -27174.8137 310.6552 -49157.9806 -26996.4626 310.5190 45.4152 43.8318 312188.3348 -3.6567 -3.7653 PRESSURE: 48142000 -161.051 58.9736 -20.5451 58.9736 -363.287 -70.1883 -20.5451 -70.1883 -292.473 GPRESSURE: 48142000 -206.513 74.8311 -179.53 94.352 -361.883 -102.141 -144.136 -58.8643 -291.483 PRESSAVG: 48142000 12.7084 -7.88407 -13.9001 -7.88407 -81.4631 42.7475 -13.9001 42.7475 -46.1981 GPRESSAVG: 48142000 12.3064 -6.33537 -15.4721 -7.81524 -80.2118 44.0949 -12.9304 44.1354 -44.1955 TIMING: 48142000 CPU: 60900.8, 0.00844832/step Wall: 60900.8, 0.00844831/step, 4.36027 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48142000 1870.9303 10349.0440 6932.0961 79.9777 -67653.7599 -762.1808 0.0000 0.0000 21878.8617 -27305.0309 309.1812 -49183.8925 -27133.1070 310.2176 -272.2704 -286.6262 310537.1078 -38.3176 -37.3670 PRESSURE: 48142500 -418.848 -294.766 -488.846 -294.766 115.05 -211.41 -488.846 -211.41 7.10154 GPRESSURE: 48142500 -381.106 -193.914 -417.238 -165.765 161.697 -267.651 -629.11 -245.184 -7.19352 PRESSAVG: 48142500 -8.37173 -34.7435 -12.8585 -34.7435 -23.8707 -29.2598 -12.8585 -29.2598 0.728973 GPRESSAVG: 48142500 -9.36276 -34.6329 -11.1033 -34.0228 -22.1838 -32.6234 -12.4649 -25.9571 1.58812 TIMING: 48142500 CPU: 60905, 0.00833421/step Wall: 60905, 0.00833422/step, 4.30022 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48142500 1874.2182 10296.2548 6841.9947 78.0393 -67583.6645 -692.6616 0.0000 0.0000 22048.2161 -27137.6030 311.5745 -49185.8192 -26963.8973 310.2405 -98.8989 -75.5342 311268.8501 -10.5045 -9.9861 LDB: ============= START OF LOAD BALANCING ============== 60908.9 LDB: ============== END OF LOAD BALANCING =============== 60908.9 LDB: =============== DONE WITH MIGRATION ================ 60908.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60909.2 LDB: Largest compute 754 load 0.042496 is 14.2% of average load 0.298596 LDB: Average compute 0.010231 is 3.4% of average load 0.298596 LDB: TIME 60909.2 LOAD: AVG 0.298596 MAX 0.31879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60909.2 LOAD: AVG 0.298596 MAX 0.31879 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60909.2 LOAD: AVG 0.298596 MAX 0.313943 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60909.2 LDB: =============== DONE WITH MIGRATION ================ 60909.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48143000 60.6852 -275.046 -60.0984 -275.046 202.162 12.4666 -60.0984 12.4666 -878.208 GPRESSURE: 48143000 102.644 -161.768 -130.824 -208.244 78.707 34.6684 -118.586 64.8776 -735.982 PRESSAVG: 48143000 -0.2019 4.62038 -39.369 4.62038 26.9922 -33.5305 -39.369 -33.5305 -0.713494 GPRESSAVG: 48143000 4.1655 6.20572 -40.9067 2.57424 26.9193 -33.5596 -39.0354 -34.5888 -0.994057 TIMING: 48143000 CPU: 60909.2, 0.00839546/step Wall: 60909.2, 0.00839546/step, 4.33066 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48143000 1899.9095 10267.7990 6852.5005 84.5370 -67599.1034 -745.6003 0.0000 0.0000 21982.6319 -27257.3258 310.6477 -49239.9577 -27080.5467 310.6703 -205.1205 -184.8773 310578.4842 8.6923 10.0302 PRESSURE: 48143500 72.9301 -24.3314 -150.675 -24.3314 -116.387 -10.727 -150.675 -10.727 -134.447 GPRESSURE: 48143500 14.2863 -5.97962 -207.334 -115.738 -30.1082 -49.3402 -151.862 -58.5001 -154.44 PRESSAVG: 48143500 -17.1419 -35.7881 -71.1592 -35.7881 66.7376 -9.66958 -71.1592 -9.66958 14.0294 GPRESSAVG: 48143500 -18.4277 -39.1767 -71.8576 -36.5388 68.0444 -9.46804 -72.2491 -8.32734 15.6761 TIMING: 48143500 CPU: 60913.3, 0.0083595/step Wall: 60913.3, 0.0083595/step, 4.31095 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48143500 1911.3112 10256.9103 6887.0959 85.7331 -67769.4806 -785.5704 0.0000 0.0000 21915.1435 -27498.8571 309.6940 -49414.0005 -27325.5118 309.8899 -59.3016 -56.7538 309669.8716 21.2084 21.7643 PRESSURE: 48144000 72.92 -16.8589 177.047 -16.8589 -206.358 6.18569 177.047 6.18569 84.5309 GPRESSURE: 48144000 78.3018 97.4823 -99.4561 2.5372 -119.224 -22.2375 114.16 -171.004 101.898 PRESSAVG: 48144000 -16.768 -6.83336 -12.7691 -6.83336 53.1231 19.5353 -12.7691 19.5353 -6.29859 GPRESSAVG: 48144000 -16.0842 -6.0701 -14.2008 -7.63824 52.9101 18.5903 -11.4858 20.23 -7.30296 TIMING: 48144000 CPU: 60917.5, 0.00839689/step Wall: 60917.5, 0.00839689/step, 4.32906 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48144000 1900.4188 10289.4433 6897.0759 96.9892 -68070.8725 -374.3002 0.0000 0.0000 22019.2948 -27241.9507 311.1658 -49261.2455 -27066.0793 309.5672 -16.3022 20.3250 310978.0058 10.0188 9.8410 LDB: ============= START OF LOAD BALANCING ============== 60922.3 LDB: ============== END OF LOAD BALANCING =============== 60922.3 LDB: =============== DONE WITH MIGRATION ================ 60922.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60922.6 LDB: Largest compute 754 load 0.042188 is 14.1% of average load 0.298945 LDB: Average compute 0.010275 is 3.4% of average load 0.298945 LDB: TIME 60922.6 LOAD: AVG 0.298945 MAX 0.327416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60922.6 LOAD: AVG 0.298945 MAX 0.327416 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60922.6 LOAD: AVG 0.298945 MAX 0.315337 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60922.6 LDB: =============== DONE WITH MIGRATION ================ 60922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48144500 483.733 -227.696 111.425 -227.696 112.034 -232.204 111.425 -232.204 552.515 GPRESSURE: 48144500 484.939 -317.136 117.366 -228.645 135.922 -66.232 59.6453 -291.78 576.836 PRESSAVG: 48144500 89.5798 37.3161 41.3829 37.3161 6.29643 42.126 41.3829 42.126 -14.1877 GPRESSAVG: 48144500 89.5647 37.9761 40.8451 36.6661 5.83723 38.2882 40.5502 42.207 -15.7744 TIMING: 48144500 CPU: 60921.7, 0.0083853/step Wall: 60921.7, 0.0083853/step, 4.32193 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48144500 1865.0612 10390.3618 6860.9443 87.6322 -67745.9187 -825.5856 0.0000 0.0000 22131.6563 -27235.8484 312.7536 -49367.5048 -27058.8513 310.1967 382.7604 399.2321 309038.3451 27.2295 26.5425 WRITING COORDINATES TO DCD FILE AT STEP 48145000 WRITING COORDINATES TO RESTART FILE AT STEP 48145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48145000 -75.2614 384.589 -155.054 384.589 -141.62 16.2859 -155.054 16.2859 -26.2807 GPRESSURE: 48145000 43.633 214.116 -107.99 313.797 -182.657 -114.36 -211.815 -73.3174 -66.346 PRESSAVG: 48145000 -46.8058 -57.1766 -27.7739 -57.1766 50.9794 30.4465 -27.7739 30.4465 16.4714 GPRESSAVG: 48145000 -47.5835 -56.6999 -25.9717 -58.9752 50.9162 30.5727 -26.4096 29.9343 16.8581 TIMING: 48145000 CPU: 60926, 0.0086402/step Wall: 60926, 0.0086402/step, 4.4521 hours remaining, 3852.328125 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: 48145000 1906.2955 10301.4040 6934.2365 86.3160 -67600.6865 -749.5796 0.0000 0.0000 21917.0910 -27204.9231 309.7215 -49122.0141 -27033.6651 310.7817 -81.0541 -68.4566 310239.1689 6.8817 6.7303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48145000 PRESSURE: 48145500 550.248 153.562 105.419 153.562 129.009 -63.757 105.419 -63.757 141.004 GPRESSURE: 48145500 469.367 303.396 171.798 -4.08731 250.614 -105.149 -109.401 -94.7455 113.279 PRESSAVG: 48145500 -31.5814 -8.80016 -9.22489 -8.80016 2.36547 -29.0396 -9.22489 -29.0396 13.3218 GPRESSAVG: 48145500 -32.7717 -8.92102 -10.5081 -8.48848 4.01009 -29.1004 -9.63031 -27.0398 12.9404 TIMING: 48145500 CPU: 60930.2, 0.0083878/step Wall: 60930.2, 0.0083878/step, 4.32088 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48145500 1878.9514 10344.1478 6910.6345 74.1037 -67692.0973 -604.8708 0.0000 0.0000 21919.1509 -27169.9798 309.7506 -49089.1307 -27002.9993 310.5694 273.4200 277.7535 311065.4130 -5.2980 -5.2737 LDB: ============= START OF LOAD BALANCING ============== 60935.8 LDB: ============== END OF LOAD BALANCING =============== 60935.8 LDB: =============== DONE WITH MIGRATION ================ 60935.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60936.2 LDB: Largest compute 754 load 0.041620 is 14.0% of average load 0.296839 LDB: Average compute 0.010199 is 3.4% of average load 0.296839 LDB: TIME 60936.2 LOAD: AVG 0.296839 MAX 0.32307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60936.2 LOAD: AVG 0.296839 MAX 0.32307 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60936.2 LOAD: AVG 0.296839 MAX 0.312484 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60936.2 LDB: =============== DONE WITH MIGRATION ================ 60936.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48146000 -793.909 140.453 236.275 140.453 -580.169 321.326 236.275 321.326 -76.8628 GPRESSURE: 48146000 -810.065 127.992 227.375 17.7763 -429.501 404.614 193.355 376.515 -137.383 PRESSAVG: 48146000 23.6206 -27.6982 -17.5612 -27.6982 -1.58292 -34.5653 -17.5612 -34.5653 -12.5314 GPRESSAVG: 48146000 24.3996 -27.4459 -17.5241 -25.4732 -0.852476 -34.6619 -18.7791 -35.2228 -11.8064 TIMING: 48146000 CPU: 60934.4, 0.00839458/step Wall: 60934.4, 0.00839458/step, 4.32321 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48146000 1876.8991 10422.0438 6809.8649 84.8840 -67811.2020 -619.7794 0.0000 0.0000 22032.8260 -27204.4636 311.3570 -49237.2896 -27040.6906 309.4954 -483.6469 -458.9831 311436.5288 3.1688 3.9136 PRESSURE: 48146500 -19.2151 -254.338 316.764 -254.338 261.613 203.352 316.764 203.352 119.755 GPRESSURE: 48146500 2.16261 -179.042 326.539 -327.284 172.342 103.355 320.892 176.309 215.866 PRESSAVG: 48146500 16.8343 -65.5419 32.0676 -65.5419 43.3743 -14.8274 32.0676 -14.8274 27.9016 GPRESSAVG: 48146500 17.7007 -65.1684 32.0808 -67.6885 43.8339 -16.2915 33.756 -13.6349 27.5828 TIMING: 48146500 CPU: 60938.6, 0.00835398/step Wall: 60938.6, 0.00835398/step, 4.30114 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48146500 1844.2937 10199.3254 6870.7515 79.8234 -67733.5122 -540.6599 0.0000 0.0000 21777.1456 -27502.8326 307.7438 -49279.9782 -27324.1413 309.6108 120.7175 130.1236 310132.7948 29.3701 29.7058 PRESSURE: 48147000 777.633 -293.284 367.874 -293.284 108.802 186.684 367.874 186.684 322.088 GPRESSURE: 48147000 837.168 -209.055 361.035 -181.174 246.827 167.002 269.107 148.959 162.049 PRESSAVG: 48147000 -58.576 -33.579 35.9819 -33.579 8.44159 -22.1022 35.9819 -22.1022 -17.9249 GPRESSAVG: 48147000 -59.0461 -33.1701 33.6289 -33.6002 8.69553 -21.8551 38.1947 -22.7467 -16.8445 TIMING: 48147000 CPU: 60942.8, 0.00837909/step Wall: 60942.8, 0.00837909/step, 4.3129 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48147000 1839.6888 10374.7976 6917.3271 97.2206 -67989.5290 -497.5743 0.0000 0.0000 21925.6217 -27332.4475 309.8420 -49258.0692 -27159.5355 309.9787 402.8409 415.3481 310007.5393 -22.6865 -22.3984 PRESSURE: 48147500 -264.991 21.0673 2.17171 21.0673 38.823 23.0108 2.17171 23.0108 531.204 GPRESSURE: 48147500 -126.914 67.0047 -77.6996 50.9336 -2.19547 7.58408 35.7377 63.185 451.922 PRESSAVG: 48147500 -14.3927 43.0006 -28.0994 43.0006 15.017 -13.364 -28.0994 -13.364 -13.3999 GPRESSAVG: 48147500 -16.2363 42.7984 -27.2349 43.3391 15.427 -13.9203 -30.7931 -14.2163 -11.4672 TIMING: 48147500 CPU: 60947, 0.0083868/step Wall: 60947, 0.0083868/step, 4.31571 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48147500 1860.6355 10423.3001 6806.1384 83.1432 -67821.6088 -650.9160 0.0000 0.0000 22031.2433 -27268.0643 311.3346 -49299.3076 -27087.7575 310.8785 101.6788 107.6043 308743.8613 -4.2585 -4.0921 LDB: ============= START OF LOAD BALANCING ============== 60949.2 LDB: ============== END OF LOAD BALANCING =============== 60949.2 LDB: =============== DONE WITH MIGRATION ================ 60949.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60949.6 LDB: Largest compute 144 load 0.042429 is 14.2% of average load 0.299409 LDB: Average compute 0.010277 is 3.4% of average load 0.299409 LDB: TIME 60949.6 LOAD: AVG 0.299409 MAX 0.324205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60949.6 LOAD: AVG 0.299409 MAX 0.324205 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60949.6 LOAD: AVG 0.299409 MAX 0.31554 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60949.6 LDB: =============== DONE WITH MIGRATION ================ 60949.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48148000 -354.249 32.263 12.53 32.263 405.327 19.5437 12.53 19.5437 368.1 GPRESSURE: 48148000 -252.694 10.7237 -95.315 -148.781 369.947 98.025 72.3997 198.595 347.496 PRESSAVG: 48148000 -21.1836 6.54468 25.4253 6.54468 -27.1675 30.1327 25.4253 30.1327 -9.76372 GPRESSAVG: 48148000 -21.625 6.09418 24.2748 3.97817 -27.8664 31.0842 25.4849 30.0647 -10.5316 TIMING: 48148000 CPU: 60951.2, 0.00843382/step Wall: 60951.2, 0.00843382/step, 4.33873 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48148000 1835.4936 10328.3565 6896.6223 90.3387 -67596.1873 -782.8968 0.0000 0.0000 21749.2571 -27479.0159 307.3497 -49228.2730 -27319.7435 309.3090 139.7260 154.9163 310281.6124 -19.3716 -20.0077 PRESSURE: 48148500 124.498 158.346 -147.11 158.346 -61.7126 -29.3416 -147.11 -29.3416 -515.29 GPRESSURE: 48148500 -29.6556 -1.86735 -6.77877 -16.7099 -13.0653 15.3999 42.4588 52.0338 -366.806 PRESSAVG: 48148500 -29.8326 0.336703 53.1314 0.336703 23.0848 31.16 53.1314 31.16 -25.1156 GPRESSAVG: 48148500 -29.5708 1.46863 53.8091 0.645843 22.4507 32.0444 52.4265 33.6043 -24.8218 TIMING: 48148500 CPU: 60955.4, 0.00838316/step Wall: 60955.4, 0.00838315/step, 4.3115 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48148500 1872.1818 10287.9038 6858.4908 86.4894 -67686.0945 -683.2779 0.0000 0.0000 22039.8624 -27224.4442 311.4564 -49264.3065 -27049.4922 310.7985 -150.8346 -136.5088 309723.3997 -10.6212 -10.6473 PRESSURE: 48149000 17.8693 -16.1901 268.698 -16.1901 269.414 -349.133 268.698 -349.133 395.135 GPRESSURE: 48149000 -33.7487 68.5669 326.552 -48.5037 485.412 -356.732 376.75 -185.168 269.709 PRESSAVG: 48149000 -24.4007 32.7433 66.0237 32.7433 4.55 -72.9319 66.0237 -72.9319 -10.9175 GPRESSAVG: 48149000 -26.1768 33.3356 67.6077 31.8827 5.74912 -71.2336 68.0262 -76.3379 -10.8497 TIMING: 48149000 CPU: 60959.6, 0.00835243/step Wall: 60959.6, 0.00835243/step, 4.29454 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48149000 1878.1469 10431.7866 6861.6728 80.2244 -67780.2174 -613.6970 0.0000 0.0000 21946.5054 -27195.5782 310.1371 -49142.0836 -27027.4047 310.0044 227.4729 240.4577 310896.3479 -10.2561 -10.4258 LDB: ============= START OF LOAD BALANCING ============== 60962.7 LDB: ============== END OF LOAD BALANCING =============== 60962.7 LDB: =============== DONE WITH MIGRATION ================ 60962.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60963 LDB: Largest compute 952 load 0.043378 is 14.5% of average load 0.298694 LDB: Average compute 0.010250 is 3.4% of average load 0.298694 LDB: TIME 60963 LOAD: AVG 0.298694 MAX 0.318942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60963 LOAD: AVG 0.298694 MAX 0.318942 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60963 LOAD: AVG 0.298694 MAX 0.314917 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60963 LDB: =============== DONE WITH MIGRATION ================ 60963 Info: useSync: 1 useProxySync: 0 PRESSURE: 48149500 162.03 260.231 314.801 260.231 185.714 -108.066 314.801 -108.066 -232.972 GPRESSURE: 48149500 242.847 322.887 -2.50569 329.854 165.244 -129.432 137.958 -232.678 -218.005 PRESSAVG: 48149500 -50.1071 -48.8972 29.8629 -48.8972 51.1492 -43.1178 29.8629 -43.1178 8.37055 GPRESSAVG: 48149500 -52.4296 -49.4984 28.413 -49.7636 51.8966 -42.8008 30.5827 -40.4002 7.09854 TIMING: 48149500 CPU: 60963.8, 0.00838673/step Wall: 60963.8, 0.00838673/step, 4.31101 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48149500 1858.7276 10391.8596 6823.7930 77.4225 -67776.6345 -590.7555 0.0000 0.0000 21976.0478 -27239.5394 310.5546 -49215.5872 -27062.3460 310.0766 38.2571 63.3622 310160.1508 3.1376 2.1885 WRITING COORDINATES TO DCD FILE AT STEP 48150000 WRITING COORDINATES TO RESTART FILE AT STEP 48150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48150000 335.599 87.9576 -252.072 87.9576 347.716 148.971 -252.072 148.971 -259.226 GPRESSURE: 48150000 389.23 -18.2187 -389.755 23.3773 301.878 50.4068 -122.573 163.022 -217.137 PRESSAVG: 48150000 -54.0189 28.2966 2.8054 28.2966 31.9086 -45.4343 2.8054 -45.4343 -10.7437 GPRESSAVG: 48150000 -54.7704 30.5771 2.1847 27.8771 31.6226 -45.042 3.05901 -46.1434 -9.95849 TIMING: 48150000 CPU: 60968.1, 0.00873183/step Wall: 60968.1, 0.00873183/step, 4.48719 hours remaining, 3852.328125 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: 48150000 1857.8860 10458.6671 6832.3025 94.4257 -67727.1836 -541.9213 0.0000 0.0000 21979.9766 -27045.8470 310.6101 -49025.8236 -26880.0500 310.6729 141.3627 157.9904 312715.1040 -10.9513 -11.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48150000 PRESSURE: 48150500 -93.3202 168.48 -28.1002 168.48 -637.747 121.639 -28.1002 121.639 -449.562 GPRESSURE: 48150500 -53.5426 232.119 -54.7901 218.812 -515.591 59.2933 -152.399 223.874 -473.643 PRESSAVG: 48150500 -56.878 17.5421 -0.67566 17.5421 48.7149 -39.5361 -0.67566 -39.5361 3.3333 GPRESSAVG: 48150500 -53.5604 18.0201 -2.27328 19.9097 47.8791 -41.1211 0.832699 -40.8702 1.96339 TIMING: 48150500 CPU: 60972.3, 0.0084013/step Wall: 60972.3, 0.0084013/step, 4.31617 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48150500 1899.9354 10381.1327 6849.3719 86.2144 -67563.4513 -690.2091 0.0000 0.0000 21848.0454 -27188.9607 308.7458 -49037.0061 -27012.5459 310.7547 -393.5430 -347.5920 310644.7114 -1.6099 -1.2393 LDB: ============= START OF LOAD BALANCING ============== 60976.3 LDB: ============== END OF LOAD BALANCING =============== 60976.3 LDB: =============== DONE WITH MIGRATION ================ 60976.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60976.6 LDB: Largest compute 754 load 0.041193 is 13.8% of average load 0.297891 LDB: Average compute 0.010214 is 3.4% of average load 0.297891 LDB: TIME 60976.6 LOAD: AVG 0.297891 MAX 0.320035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60976.6 LOAD: AVG 0.297891 MAX 0.320035 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60976.6 LOAD: AVG 0.297891 MAX 0.313541 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60976.6 LDB: =============== DONE WITH MIGRATION ================ 60976.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48151000 -102.424 -213.638 243.523 -213.638 77.7917 66.011 243.523 66.011 -173.238 GPRESSURE: 48151000 -61.6045 -307.36 -61.4336 -104.371 140.892 10.9437 366.853 95.1266 -172.769 PRESSAVG: 48151000 50.6659 24.6459 27.8101 24.6459 1.88923 -62.0064 27.8101 -62.0064 -6.31013 GPRESSAVG: 48151000 50.9118 23.6253 28.8485 25.9614 0.760657 -60.101 26.1267 -59.9546 -6.75291 TIMING: 48151000 CPU: 60976.6, 0.00843763/step Wall: 60976.6, 0.00843763/step, 4.33366 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48151000 1868.4223 10313.2405 6935.5689 78.1506 -67300.0462 -793.4399 0.0000 0.0000 22028.8378 -26869.2661 311.3006 -48898.1039 -26688.5772 310.2174 -65.9568 -31.1605 310532.9058 15.4150 14.9732 PRESSURE: 48151500 118.406 190.266 158.601 190.266 651.743 -19.0712 158.601 -19.0712 526.417 GPRESSURE: 48151500 206.235 231.212 -9.29444 329.1 622.154 76.769 201.161 12.2829 516.843 PRESSAVG: 48151500 36.416 46.6405 6.22673 46.6405 24.1304 -38.0311 6.22673 -38.0311 30.1269 GPRESSAVG: 48151500 37.1394 47.4028 6.86268 45.0811 24.3237 -40.4202 6.72054 -39.4209 30.1311 TIMING: 48151500 CPU: 60980.8, 0.00840731/step Wall: 60980.8, 0.00840731/step, 4.31692 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48151500 1927.8156 10251.7781 6881.9060 76.6319 -67670.1690 -623.8420 0.0000 0.0000 21929.0195 -27226.8599 309.8900 -49155.8795 -27051.1135 311.2295 432.1886 448.4106 310358.7733 30.2245 30.5314 PRESSURE: 48152000 88.4782 70.6748 440.191 70.6748 -268.363 318.633 440.191 318.633 -187.119 GPRESSURE: 48152000 146.838 103.603 435.718 108.562 -281.725 201.258 469.198 177.739 -220.667 PRESSAVG: 48152000 -3.72087 19.547 23.2807 19.547 25.9082 -27.1531 23.2807 -27.1531 11.2824 GPRESSAVG: 48152000 -5.01715 19.6579 23.1412 21.6242 26.985 -27.3553 22.9337 -24.8435 10.4364 TIMING: 48152000 CPU: 60985, 0.00846051/step Wall: 60985, 0.00846051/step, 4.34306 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48152000 1912.8138 10394.0332 6891.0877 73.2676 -67608.2830 -667.3654 0.0000 0.0000 22159.6660 -26844.7802 313.1494 -49004.4462 -26668.3925 311.2816 -122.3345 -118.5181 310370.8951 11.1566 10.8014 LDB: ============= START OF LOAD BALANCING ============== 60989.8 LDB: ============== END OF LOAD BALANCING =============== 60989.8 LDB: =============== DONE WITH MIGRATION ================ 60989.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60990.1 LDB: Largest compute 952 load 0.043597 is 14.6% of average load 0.299518 LDB: Average compute 0.010279 is 3.4% of average load 0.299518 LDB: TIME 60990.1 LOAD: AVG 0.299518 MAX 0.329575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 60990.1 LOAD: AVG 0.299518 MAX 0.329575 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 60990.1 LOAD: AVG 0.299518 MAX 0.315472 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 60990.1 LDB: =============== DONE WITH MIGRATION ================ 60990.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48152500 -17.7095 -78.917 -182.307 -78.917 -165.852 264.586 -182.307 264.586 -28.8152 GPRESSURE: 48152500 -59.2935 -30.4783 -78.9328 27.8832 -166.892 232.2 -321.254 291.305 93.0095 PRESSAVG: 48152500 -1.58854 5.18247 69.1039 5.18247 -8.02842 -10.6853 69.1039 -10.6853 16.0849 GPRESSAVG: 48152500 0.108575 4.98098 69.1741 3.28041 -7.06854 -11.3686 67.9843 -13.5778 16.1663 TIMING: 48152500 CPU: 60989.2, 0.00847274/step Wall: 60989.2, 0.00847274/step, 4.34817 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48152500 1906.6584 10322.9255 6837.2087 85.7761 -67718.7451 -620.4486 0.0000 0.0000 21870.7667 -27315.8582 309.0668 -49186.6249 -27136.5726 311.6306 -70.7922 -44.3919 310603.1568 2.1560 3.0688 PRESSURE: 48153000 -452.922 -67.5674 -33.1723 -67.5674 495.665 52.7025 -33.1723 52.7025 106.549 GPRESSURE: 48153000 -328.825 71.1975 37.9184 30.9562 261.817 233.593 -80.6837 161.968 225.906 PRESSAVG: 48153000 48.3016 16.2033 29.8235 16.2033 -42.6908 -16.9003 29.8235 -16.9003 15.5806 GPRESSAVG: 48153000 47.1328 15.8031 31.7951 16.7391 -43.1172 -15.8089 32.8677 -16.8301 17.9641 TIMING: 48153000 CPU: 60993.5, 0.0084614/step Wall: 60993.5, 0.0084614/step, 4.34117 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48153000 1826.0860 10384.0479 6878.1591 74.4099 -67566.1523 -790.1083 0.0000 0.0000 21921.0211 -27272.5367 309.7770 -49193.5578 -27104.4719 309.8046 49.7640 52.9657 309209.5560 7.0638 7.3266 PRESSURE: 48153500 -184.225 110.826 -63.4104 110.826 -12.124 -264.949 -63.4104 -264.949 -188.055 GPRESSURE: 48153500 -25.3205 224.645 -151.685 102.9 -33.8465 -363.031 168.82 -103.174 -297.253 PRESSAVG: 48153500 -47.1397 38.33 41.4578 38.33 -16.8564 -10.226 41.4578 -10.226 -15.0952 GPRESSAVG: 48153500 -46.7114 38.5433 40.4939 37.2613 -17.1104 -10.4056 41.5938 -9.24662 -15.4533 TIMING: 48153500 CPU: 60997.7, 0.00841095/step Wall: 60997.7, 0.00841095/step, 4.31412 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48153500 1838.7851 10325.2279 6838.9647 91.7949 -67557.9431 -854.8211 0.0000 0.0000 22029.4394 -27288.5522 311.3091 -49317.9916 -27118.1688 309.5392 -128.1344 -118.8066 310849.9088 -26.3638 -26.4250 LDB: ============= START OF LOAD BALANCING ============== 61003.3 LDB: ============== END OF LOAD BALANCING =============== 61003.3 LDB: =============== DONE WITH MIGRATION ================ 61003.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61003.6 LDB: Largest compute 952 load 0.041790 is 14.0% of average load 0.298064 LDB: Average compute 0.010237 is 3.4% of average load 0.298064 LDB: TIME 61003.6 LOAD: AVG 0.298064 MAX 0.31584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61003.6 LOAD: AVG 0.298064 MAX 0.31584 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61003.6 LOAD: AVG 0.298064 MAX 0.313649 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61003.6 LDB: =============== DONE WITH MIGRATION ================ 61003.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48154000 -233.917 119.76 -294.636 119.76 223.711 -166.561 -294.636 -166.561 -237.651 GPRESSURE: 48154000 -164.69 11.4515 -139.136 174.174 271.086 -154.076 -215.855 -364.603 -285.856 PRESSAVG: 48154000 10.6216 50.0056 -7.27719 50.0056 -23.0452 -57.6846 -7.27719 -57.6846 -0.362574 GPRESSAVG: 48154000 11.5118 48.5369 -7.58427 49.9892 -23.8128 -58.5051 -7.50142 -56.5173 -0.289563 TIMING: 48154000 CPU: 61001.9, 0.00844123/step Wall: 61001.9, 0.00844123/step, 4.32848 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48154000 1890.2417 10502.2511 6876.3035 92.6500 -67519.5808 -806.6431 0.0000 0.0000 21984.7529 -26980.0248 310.6776 -48964.7777 -26805.4447 310.8731 -82.6187 -59.8200 310963.9310 -4.2621 -4.1969 PRESSURE: 48154500 -253.533 20.6741 -175.124 20.6741 -256.057 248.797 -175.124 248.797 -130.731 GPRESSURE: 48154500 -230.466 22.3518 -95.7319 74.9573 -245.65 196.823 -53.8199 165.847 -175.623 PRESSAVG: 48154500 11.0638 30.2948 -29.7331 30.2948 -1.93906 4.51972 -29.7331 4.51972 -8.0723 GPRESSAVG: 48154500 10.699 30.3619 -27.7907 30.8199 0.185852 6.68854 -32.6243 2.61747 -7.76345 TIMING: 48154500 CPU: 61006.1, 0.00840489/step Wall: 61006.1, 0.00840489/step, 4.30867 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48154500 1812.1833 10376.0402 6845.6603 89.9343 -67649.0943 -620.6744 0.0000 0.0000 22051.8775 -27094.0732 311.6262 -49145.9507 -26924.8578 311.2351 -213.4403 -217.2460 310763.6801 0.3508 1.0405 WRITING COORDINATES TO DCD FILE AT STEP 48155000 WRITING COORDINATES TO RESTART FILE AT STEP 48155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48155000 550.698 90.652 200.363 90.652 -24.9776 29.0682 200.363 29.0682 -409.036 GPRESSURE: 48155000 372.643 246.366 368.563 -72.9662 -86.6668 18.3256 240.688 -120.042 -172.639 PRESSAVG: 48155000 -40.4084 83.0811 -3.42486 83.0811 59.8892 -42.451 -3.42486 -42.451 15.071 GPRESSAVG: 48155000 -41.6943 82.549 -3.16193 83.4912 57.9857 -41.2503 -4.10768 -41.9672 14.9784 TIMING: 48155000 CPU: 61010.3, 0.00841315/step Wall: 61010.3, 0.00841315/step, 4.31174 hours remaining, 3852.328125 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: 48155000 1892.0653 10486.1142 6896.7307 96.2147 -67957.8470 -612.1872 0.0000 0.0000 22123.3745 -27075.5348 312.6366 -49198.9093 -26898.8525 310.6100 38.8949 37.7792 309221.4384 11.5173 10.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48155000 PRESSURE: 48155500 502.184 -187.687 80.5878 -187.687 -721.667 46.3586 80.5878 46.3586 -448.482 GPRESSURE: 48155500 355.637 -181.092 216.555 85.5249 -533.428 -121.843 30.1206 -112.449 -418.513 PRESSAVG: 48155500 6.03026 -6.79419 -23.6014 -6.79419 -7.49066 -63.9934 -23.6014 -63.9934 -18.3236 GPRESSAVG: 48155500 6.91951 -6.30593 -25.842 -4.73253 -7.15254 -66.4207 -23.3946 -60.121 -18.4013 TIMING: 48155500 CPU: 61014.5, 0.00844129/step Wall: 61014.5, 0.00844129/step, 4.32499 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48155500 1848.1786 10370.1456 6872.5259 88.6298 -67584.4344 -863.2225 0.0000 0.0000 22108.5130 -27159.6640 312.4266 -49268.1770 -26980.1705 311.6919 -222.6552 -198.7679 310006.6171 -6.5947 -6.2115 LDB: ============= START OF LOAD BALANCING ============== 61016.8 LDB: ============== END OF LOAD BALANCING =============== 61016.8 LDB: =============== DONE WITH MIGRATION ================ 61016.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61017.1 LDB: Largest compute 952 load 0.042840 is 14.4% of average load 0.298492 LDB: Average compute 0.010259 is 3.4% of average load 0.298492 LDB: TIME 61017.1 LOAD: AVG 0.298492 MAX 0.326692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61017.1 LOAD: AVG 0.298492 MAX 0.326692 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61017.1 LOAD: AVG 0.298492 MAX 0.314821 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61017.1 LDB: =============== DONE WITH MIGRATION ================ 61017.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48156000 49.5927 335.216 -24.6359 335.216 -291.565 56.0117 -24.6359 56.0117 254.984 GPRESSURE: 48156000 240.371 357.144 -164.554 418.192 -309.24 76.9858 -73.5823 -134.277 123.315 PRESSAVG: 48156000 -11.9335 93.0034 -67.4833 93.0034 -58.1924 -27.7035 -67.4833 -27.7035 8.32785 GPRESSAVG: 48156000 -12.172 91.8283 -65.634 90.9639 -58.3255 -25.0661 -67.813 -29.0813 7.28149 TIMING: 48156000 CPU: 61018.7, 0.00844522/step Wall: 61018.7, 0.00844522/step, 4.32583 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48156000 1891.7595 10323.0069 6892.5792 93.1444 -67822.7209 -670.5270 0.0000 0.0000 21955.7071 -27337.0509 310.2672 -49292.7580 -27169.4015 310.6925 4.3371 18.1484 310405.4640 -20.5994 -21.0720 PRESSURE: 48156500 272.588 206.915 129.772 206.915 -177.796 75.2453 129.772 75.2453 263.906 GPRESSURE: 48156500 321.441 226.395 -23.5346 138.533 -103.292 207.901 300.568 60.0013 170.836 PRESSAVG: 48156500 8.13702 113.214 -45.973 113.214 39.9169 19.5018 -45.973 19.5018 -6.15897 GPRESSAVG: 48156500 6.17252 114.196 -45.7332 113.386 40.6924 19.0548 -49.4557 21.1523 -5.53429 TIMING: 48156500 CPU: 61022.9, 0.00840749/step Wall: 61022.9, 0.00840748/step, 4.30533 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48156500 1884.3268 10395.1675 6891.7870 108.9949 -67873.1063 -565.7235 0.0000 0.0000 21995.5729 -27162.9807 310.8305 -49158.5536 -26980.6400 310.0239 119.5656 129.6615 311244.4817 13.9650 13.7769 PRESSURE: 48157000 306.182 -37.106 -212.929 -37.106 -279.897 -17.7003 -212.929 -17.7003 -126.977 GPRESSURE: 48157000 104.827 -137.818 -147.849 222.372 -84.5959 -43.0969 -163.752 118.074 -99.1187 PRESSAVG: 48157000 25.5515 79.2797 -9.43105 79.2797 -2.87627 -11.0867 -9.43105 -11.0867 -10.7003 GPRESSAVG: 48157000 25.8644 79.2715 -8.30672 79.1224 -4.14924 -10.5401 -9.57455 -11.0285 -11.3602 TIMING: 48157000 CPU: 61027.2, 0.00844037/step Wall: 61027.2, 0.00844037/step, 4.321 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48157000 1865.7367 10341.6432 6858.0264 81.0491 -67662.0052 -658.6696 0.0000 0.0000 21863.8497 -27310.3698 308.9691 -49174.2194 -27132.3620 309.9255 -33.5641 -26.2960 311320.0309 3.9917 3.4516 LDB: ============= START OF LOAD BALANCING ============== 61030.2 LDB: ============== END OF LOAD BALANCING =============== 61030.2 LDB: =============== DONE WITH MIGRATION ================ 61030.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61030.6 LDB: Largest compute 952 load 0.045129 is 15.2% of average load 0.297839 LDB: Average compute 0.010246 is 3.4% of average load 0.297839 LDB: TIME 61030.6 LOAD: AVG 0.297839 MAX 0.325582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61030.6 LOAD: AVG 0.297839 MAX 0.325582 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61030.6 LOAD: AVG 0.297839 MAX 0.313587 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61030.6 LDB: =============== DONE WITH MIGRATION ================ 61030.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48157500 -29.931 163.026 -132.361 163.026 -64.21 -21.9379 -132.361 -21.9379 -272.459 GPRESSURE: 48157500 46.1415 215.088 -38.4771 330.255 -186.833 -202.247 2.96283 -182.2 -196.659 PRESSAVG: 48157500 54.7176 26.1829 51.7732 26.1829 -63.9073 -35.5381 51.7732 -35.5381 -15.838 GPRESSAVG: 48157500 53.8102 27.9418 50.6879 25.4929 -63.9579 -36.4056 50.7289 -36.6304 -16.3415 TIMING: 48157500 CPU: 61031.4, 0.0083963/step Wall: 61031.4, 0.0083963/step, 4.29727 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48157500 1849.8828 10462.4700 6854.8274 83.2925 -67537.8630 -704.0679 0.0000 0.0000 21856.8816 -27134.5766 308.8706 -48991.4582 -26964.1728 309.8737 -122.1999 -112.4503 312164.2764 -8.3426 -8.8297 PRESSURE: 48158000 -426.47 -130.29 -355.417 -130.29 -508.035 220.325 -355.417 220.325 -224.967 GPRESSURE: 48158000 -373.352 17.1511 -252.023 -205.273 -447.757 274.259 -492.932 57.8785 -246.345 PRESSAVG: 48158000 -13.7927 41.5274 -43.7961 41.5274 -67.3892 0.720992 -43.7961 0.720992 -6.47646 GPRESSAVG: 48158000 -13.7113 41.62 -44.4664 42.2296 -68.4819 1.13488 -45.2431 2.85806 -4.4001 TIMING: 48158000 CPU: 61035.5, 0.00835108/step Wall: 61035.5, 0.00835108/step, 4.27297 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48158000 1824.5502 10336.2634 6865.8156 76.8465 -67449.7683 -746.5024 0.0000 0.0000 21849.1551 -27243.6399 308.7614 -49092.7950 -27068.6198 309.8384 -386.4906 -355.8181 312661.6047 -29.2194 -28.8644 PRESSURE: 48158500 -456.458 -63.4266 -253.683 -63.4266 -34.5512 -323.751 -253.683 -323.751 -638.563 GPRESSURE: 48158500 -409.956 11.5214 -180.89 -35.8251 -90.828 -172.143 -177.886 -396.73 -692.475 PRESSAVG: 48158500 29.3726 -14.0516 -13.7682 -14.0516 6.4063 -4.34299 -13.7682 -4.34299 13.3351 GPRESSAVG: 48158500 28.4065 -11.3553 -13.2954 -14.6711 5.87989 -5.93589 -13.499 -5.80462 14.5328 TIMING: 48158500 CPU: 61039.7, 0.00839462/step Wall: 61039.7, 0.00839462/step, 4.29408 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48158500 1875.6562 10356.1251 6837.7904 83.1104 -67628.8560 -695.4086 0.0000 0.0000 22129.2598 -27042.3228 312.7197 -49171.5827 -26870.2519 311.1131 -376.5239 -397.7530 310641.1326 16.3713 16.2731 LDB: ============= START OF LOAD BALANCING ============== 61043.7 LDB: ============== END OF LOAD BALANCING =============== 61043.7 LDB: =============== DONE WITH MIGRATION ================ 61043.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61044 LDB: Largest compute 754 load 0.040962 is 13.8% of average load 0.297887 LDB: Average compute 0.010239 is 3.4% of average load 0.297887 LDB: TIME 61044 LOAD: AVG 0.297887 MAX 0.321025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61044 LOAD: AVG 0.297887 MAX 0.321025 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61044 LOAD: AVG 0.297887 MAX 0.314158 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61044 LDB: =============== DONE WITH MIGRATION ================ 61044 Info: useSync: 1 useProxySync: 0 PRESSURE: 48159000 14.451 260.087 -130.989 260.087 -106.283 -220.327 -130.989 -220.327 389.723 GPRESSURE: 48159000 35.0735 370.246 44.654 289.041 -21.5402 -216.741 -83.4069 -181.198 438.593 PRESSAVG: 48159000 52.0474 35.7275 -16.8762 35.7275 -25.628 -15.7136 -16.8762 -15.7136 17.5982 GPRESSAVG: 48159000 52.8314 35.4372 -16.929 38.5163 -24.838 -15.3439 -14.7308 -15.2868 18.6828 TIMING: 48159000 CPU: 61044, 0.00846904/step Wall: 61044, 0.00846904/step, 4.33097 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48159000 1899.9758 10338.9946 6870.3954 75.2947 -67701.2826 -477.8246 0.0000 0.0000 21895.0555 -27099.3911 309.4101 -48994.4466 -26929.0976 310.8936 99.2970 150.7086 310946.0425 14.6725 15.5587 PRESSURE: 48159500 -128.58 465.543 -80.2229 465.543 -330.8 -262.078 -80.2229 -262.078 -125.802 GPRESSURE: 48159500 -61.153 320.698 -88.3583 412.65 -311.528 -303.579 -322.836 -283.621 -76.9386 PRESSAVG: 48159500 63.676 11.3074 54.4253 11.3074 -85.204 -30.483 54.4253 -30.483 21.8906 GPRESSAVG: 48159500 65.2684 10.9208 54.3381 11.2408 -86.0791 -30.3984 51.127 -29.5164 23.7285 TIMING: 48159500 CPU: 61048.2, 0.00843328/step Wall: 61048.2, 0.00843328/step, 4.31151 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48159500 1785.5873 10404.7293 6854.1409 82.6484 -67869.1206 -593.1871 0.0000 0.0000 22002.8437 -27332.3579 310.9333 -49335.2017 -27162.0325 310.1228 -195.0608 -149.8731 309729.6054 0.1209 0.9726 WRITING COORDINATES TO DCD FILE AT STEP 48160000 WRITING COORDINATES TO RESTART FILE AT STEP 48160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48160000 -281.531 10.5111 -222.734 10.5111 -146.581 261.272 -222.734 261.272 -557.159 GPRESSURE: 48160000 -168.837 90.5972 -106.849 45.3171 -140.471 291.015 -210.723 208.551 -576.389 PRESSAVG: 48160000 -65.5741 58.2749 48.5988 58.2749 58.8258 19.0472 48.5988 19.0472 -17.9598 GPRESSAVG: 48160000 -66.8188 58.4866 48.3252 57.245 58.6601 19.1895 50.9446 20.1328 -18.6233 TIMING: 48160000 CPU: 61052.4, 0.00844049/step Wall: 61052.4, 0.00844049/step, 4.31403 hours remaining, 3852.328125 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: 48160000 1891.9054 10343.2052 6825.3795 81.1803 -67587.4368 -642.0100 0.0000 0.0000 21903.2337 -27184.5428 309.5257 -49087.7765 -27012.0468 309.7929 -328.4240 -295.2322 312059.2927 -8.2360 -8.9273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48160000 LDB: ============= START OF LOAD BALANCING ============== 61057.2 LDB: ============== END OF LOAD BALANCING =============== 61057.2 LDB: =============== DONE WITH MIGRATION ================ 61057.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61057.5 LDB: Largest compute 952 load 0.041494 is 14.0% of average load 0.297241 LDB: Average compute 0.010205 is 3.4% of average load 0.297241 LDB: TIME 61057.5 LOAD: AVG 0.297241 MAX 0.317426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61057.5 LOAD: AVG 0.297241 MAX 0.317426 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61057.5 LOAD: AVG 0.297241 MAX 0.313252 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61057.5 LDB: =============== DONE WITH MIGRATION ================ 61057.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48160500 117.72 -71.695 356.714 -71.695 294.619 39.2897 356.714 39.2897 -371.352 GPRESSURE: 48160500 114.922 96.4966 286.642 -108.632 285.869 11.0782 130.26 -28.2378 -254.71 PRESSAVG: 48160500 58.6483 3.11486 19.4354 3.11486 -38.2712 -6.73853 19.4354 -6.73853 12.2 GPRESSAVG: 48160500 57.7046 3.69199 21.8081 3.21004 -39.2389 -6.09672 17.8947 -7.25108 13.6357 TIMING: 48160500 CPU: 61056.6, 0.0084733/step Wall: 61056.6, 0.0084733/step, 4.32962 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48160500 1852.7872 10283.8369 6853.5006 80.1515 -67718.9111 -510.7720 0.0000 0.0000 21969.5170 -27189.8899 310.4623 -49159.4069 -27020.8169 310.2205 13.6625 48.6939 312243.7514 10.8590 10.7005 PRESSURE: 48161000 143.669 415.148 267.388 415.148 -869.823 34.0626 267.388 34.0626 -447.837 GPRESSURE: 48161000 69.3156 162.067 32.029 94.5503 -718.059 42.7681 248.166 189.645 -426.558 PRESSAVG: 48161000 49.2988 97.9112 -14.6775 97.9112 -13.4449 42.1036 -14.6775 42.1036 11.1591 GPRESSAVG: 48161000 48.1346 96.1971 -14.7543 98.3625 -12.9179 40.7353 -12.9612 39.9506 9.88107 TIMING: 48161000 CPU: 61060.8, 0.00838757/step Wall: 61060.8, 0.00838757/step, 4.28465 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48161000 1908.8237 10313.8672 6852.2076 89.4361 -67586.5148 -620.2420 0.0000 0.0000 21914.5122 -27127.9100 309.6850 -49042.4222 -26951.1704 310.6147 -391.3305 -358.4335 312914.2685 15.6710 15.0326 PRESSURE: 48161500 -857.192 81.6629 -28.1017 81.6629 54.4369 -360.151 -28.1017 -360.151 174.916 GPRESSURE: 48161500 -720.568 13.9163 -94.0848 81.5271 27.2248 -170.149 273.302 -465.984 128.638 PRESSAVG: 48161500 22.5476 41.3731 48.8715 41.3731 -14.3442 -63.4631 48.8715 -63.4631 10.883 GPRESSAVG: 48161500 21.7597 43.7775 49.9164 41.4683 -15.0171 -64.064 49.9468 -62.3711 11.3665 TIMING: 48161500 CPU: 61065.1, 0.00847945/step Wall: 61065.1, 0.00847945/step, 4.33041 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48161500 1899.7509 10423.1067 6836.4783 88.9424 -67807.7112 -456.8142 0.0000 0.0000 21851.8443 -27164.4029 308.7994 -49016.2472 -26999.7472 309.8416 -209.2797 -188.2352 311515.5388 6.3621 6.0364 LDB: ============= START OF LOAD BALANCING ============== 61070.7 LDB: ============== END OF LOAD BALANCING =============== 61070.7 LDB: =============== DONE WITH MIGRATION ================ 61070.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61071 LDB: Largest compute 2960 load 0.040751 is 13.8% of average load 0.295115 LDB: Average compute 0.010178 is 3.4% of average load 0.295115 LDB: TIME 61071 LOAD: AVG 0.295115 MAX 0.31942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61071 LOAD: AVG 0.295115 MAX 0.31942 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61071 LOAD: AVG 0.295115 MAX 0.31086 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61071 LDB: =============== DONE WITH MIGRATION ================ 61071 Info: useSync: 1 useProxySync: 0 PRESSURE: 48162000 145.486 198.108 41.5412 198.108 -643.49 -101.305 41.5412 -101.305 143.212 GPRESSURE: 48162000 90.6203 6.39336 15.6836 293.612 -532.05 -233.409 2.04128 50.5677 132.25 PRESSAVG: 48162000 53.6614 0.537836 -11.357 0.537836 14.4661 0.657861 -11.357 0.657861 21.5881 GPRESSAVG: 48162000 54.7982 -1.50358 -11.76 -1.27326 15.3226 0.530335 -11.0641 -0.797471 21.696 TIMING: 48162000 CPU: 61069.3, 0.00842142/step Wall: 61069.3, 0.00842142/step, 4.2996 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48162000 1882.6115 10472.1209 6852.8103 84.8114 -67523.6403 -525.2735 0.0000 0.0000 22035.6754 -26720.8843 311.3973 -48756.5597 -26540.6043 311.2333 -118.2640 -103.0600 312279.9682 29.9052 30.6056 PRESSURE: 48162500 136.987 -198.139 178.954 -198.139 215.149 -119.603 178.954 -119.603 -217.274 GPRESSURE: 48162500 106.084 -247.576 113.464 -352.188 310.034 -151.569 144.002 17.0419 -238.424 PRESSAVG: 48162500 45.2506 14.0627 -15.5885 14.0627 -83.453 -66.9819 -15.5885 -66.9819 1.43224 GPRESSAVG: 48162500 44.5575 12.6933 -17.5556 15.2603 -81.9938 -65.5198 -15.458 -69.4339 1.06353 TIMING: 48162500 CPU: 61073.5, 0.00833641/step Wall: 61073.5, 0.00833641/step, 4.25504 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48162500 1922.3273 10502.9990 6828.4779 88.8938 -67878.0143 -445.6469 0.0000 0.0000 21916.3701 -27064.5931 309.7113 -48980.9632 -26887.7835 312.0419 44.9540 59.2314 312408.6812 -12.2567 -12.1243 PRESSURE: 48163000 -48.799 230.712 -131.603 230.712 -55.4077 257.121 -131.603 257.121 -505.26 GPRESSURE: 48163000 -34.9847 97.0525 -205.403 140.694 -51.3807 187.959 -109.275 199.929 -433.465 PRESSAVG: 48163000 -26.3196 28.9248 -41.6916 28.9248 -1.3135 6.47821 -41.6916 6.47821 13.0506 GPRESSAVG: 48163000 -24.446 29.7629 -43.5607 27.7614 -1.99962 5.46864 -39.4273 5.83818 14.0228 TIMING: 48163000 CPU: 61077.6, 0.00836395/step Wall: 61077.6, 0.00836395/step, 4.26794 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48163000 1850.1032 10325.8560 6884.0425 75.0909 -67392.8502 -817.6741 0.0000 0.0000 21858.1541 -27217.2776 308.8886 -49075.4317 -27047.6691 310.2215 -203.1555 -173.2769 311788.7267 -4.8608 -4.1410 PRESSURE: 48163500 -154.754 -244.457 -480.391 -244.457 -653.196 -19.3427 -480.391 -19.3427 -182.589 GPRESSURE: 48163500 -284.603 -238.555 -607.769 -84.1467 -444.051 20.0391 -377.78 177.674 -189.15 PRESSAVG: 48163500 -25.3686 25.7715 43.1447 25.7715 17.1019 -10.9345 43.1447 -10.9345 20.2626 GPRESSAVG: 48163500 -25.3021 25.0187 44.1406 27.9158 18.4696 -10.0103 42.2937 -8.70391 19.6336 TIMING: 48163500 CPU: 61081.8, 0.00837867/step Wall: 61081.8, 0.00837867/step, 4.27429 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48163500 1841.4315 10379.0414 6877.9905 90.0699 -67472.6687 -745.6104 0.0000 0.0000 21825.7400 -27204.0058 308.4306 -49029.7458 -27030.0648 309.1620 -330.1794 -305.9347 310967.5106 3.9986 4.2670 LDB: ============= START OF LOAD BALANCING ============== 61084.1 LDB: ============== END OF LOAD BALANCING =============== 61084.1 LDB: =============== DONE WITH MIGRATION ================ 61084.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61084.4 LDB: Largest compute 130 load 0.042130 is 14.2% of average load 0.297435 LDB: Average compute 0.010219 is 3.4% of average load 0.297435 LDB: TIME 61084.4 LOAD: AVG 0.297435 MAX 0.319972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61084.4 LOAD: AVG 0.297435 MAX 0.319972 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61084.4 LOAD: AVG 0.297435 MAX 0.313387 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61084.4 LDB: =============== DONE WITH MIGRATION ================ 61084.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48164000 -666.221 -50.801 -155.866 -50.801 78.1594 -140.255 -155.866 -140.255 -229.112 GPRESSURE: 48164000 -454.907 -113.525 4.57301 -86.6218 -59.0881 -403.096 -70.0467 -97.9191 -266.685 PRESSAVG: 48164000 16.6678 41.8507 -61.4014 41.8507 2.32234 -10.9465 -61.4014 -10.9465 2.41908 GPRESSAVG: 48164000 16.4237 42.0369 -61.5034 42.0147 3.39104 -12.3884 -59.9357 -12.2452 2.32142 TIMING: 48164000 CPU: 61086, 0.0084091/step Wall: 61086, 0.00840911/step, 4.28864 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48164000 1841.8952 10202.9356 6859.8693 87.5923 -67605.7152 -679.6787 0.0000 0.0000 21797.7205 -27495.3811 308.0346 -49293.1016 -27326.2393 307.7807 -272.3911 -260.2269 312121.3261 7.1364 7.3787 PRESSURE: 48164500 -35.4826 -129.933 316.846 -129.933 -214.724 485.114 316.846 485.114 -530.332 GPRESSURE: 48164500 -124.927 -42.2511 330.317 -362.074 -205.29 541.671 277.983 494.78 -416.491 PRESSAVG: 48164500 -34.4193 45.2535 26.5771 45.2535 6.92577 -16.7815 26.5771 -16.7815 -19.5197 GPRESSAVG: 48164500 -36.3305 47.2909 26.0831 45.4113 6.89857 -16.0837 27.3333 -16.3811 -20.742 TIMING: 48164500 CPU: 61090.2, 0.00838226/step Wall: 61090.2, 0.00838226/step, 4.27379 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48164500 1857.9782 10325.4907 6826.4706 89.9579 -67697.7191 -683.7081 0.0000 0.0000 22048.7060 -27232.8236 311.5814 -49281.5297 -27062.6566 308.4199 -260.1797 -248.9029 310408.6123 -15.6710 -16.7247 WRITING COORDINATES TO DCD FILE AT STEP 48165000 WRITING COORDINATES TO RESTART FILE AT STEP 48165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48165000 -172.867 24.8893 -397.923 24.8893 230.021 2.24445 -397.923 2.24445 -103.153 GPRESSURE: 48165000 -209.191 -12.8451 -330.887 149.222 254.754 -111.558 -182.544 29.1501 30.0329 PRESSAVG: 48165000 52.3404 51.6383 26.5909 51.6383 -7.06322 27.4221 26.5909 27.4221 27.3919 GPRESSAVG: 48165000 52.749 52.2343 27.282 50.9557 -8.66475 28.3452 27.4553 30.7014 25.8768 TIMING: 48165000 CPU: 61094.4, 0.00838863/step Wall: 61094.4, 0.00838863/step, 4.27587 hours remaining, 3852.328125 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: 48165000 1839.1400 10417.8525 6873.6344 73.8346 -67698.8256 -641.4685 0.0000 0.0000 21995.7400 -27140.0926 310.8329 -49135.8326 -26965.0320 310.3359 -15.3328 25.1986 311244.2078 24.2230 23.3203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48165000 LDB: ============= START OF LOAD BALANCING ============== 61097.5 LDB: ============== END OF LOAD BALANCING =============== 61097.5 LDB: =============== DONE WITH MIGRATION ================ 61097.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61097.8 LDB: Largest compute 952 load 0.041043 is 13.8% of average load 0.297878 LDB: Average compute 0.010240 is 3.4% of average load 0.297878 LDB: TIME 61097.8 LOAD: AVG 0.297878 MAX 0.32252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61097.8 LOAD: AVG 0.297878 MAX 0.32252 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61097.8 LOAD: AVG 0.297878 MAX 0.314058 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61097.8 LDB: =============== DONE WITH MIGRATION ================ 61097.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48165500 472.062 47.9292 73.7805 47.9292 355.62 190.794 73.7805 190.794 -140.382 GPRESSURE: 48165500 223.924 29.2473 78.3046 -19.1892 447.228 292.154 52.1505 -158.776 34.0731 PRESSAVG: 48165500 8.83963 60.3776 16.5448 60.3776 15.2499 -18.6469 16.5448 -18.6469 -10.1279 GPRESSAVG: 48165500 10.5357 61.2553 14.4929 63.9068 12.3528 -17.894 14.6232 -16.3168 -8.69118 TIMING: 48165500 CPU: 61098.6, 0.00835701/step Wall: 61098.6, 0.00835701/step, 4.2586 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48165500 1906.6402 10440.3417 6841.9785 91.3612 -67934.2310 -413.3872 0.0000 0.0000 22000.4748 -27066.8219 310.8998 -49067.2966 -26891.6496 310.9443 229.1001 235.0751 311050.8752 4.6539 4.7324 PRESSURE: 48166000 -496.691 -439.569 112.489 -439.569 -109.906 -243.759 112.489 -243.759 -453.734 GPRESSURE: 48166000 -498.487 -440.753 399.256 -354.237 -202.83 -139.251 19.7968 -54.9356 -317.331 PRESSAVG: 48166000 -11.8224 46.3218 -51.6891 46.3218 16.7503 -32.1294 -51.6891 -32.1294 8.99577 GPRESSAVG: 48166000 -12.7919 45.4254 -52.9873 46.9075 18.9521 -33.9126 -52.9338 -31.794 9.87618 TIMING: 48166000 CPU: 61102.8, 0.00837466/step Wall: 61102.8, 0.00837466/step, 4.26642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48166000 1859.1283 10317.7707 6816.6439 78.8525 -67814.8853 -609.9975 0.0000 0.0000 22181.3629 -27171.1244 313.4560 -49352.4873 -26996.1581 310.8746 -353.4437 -339.5492 311320.2862 4.6412 5.3454 PRESSURE: 48166500 197.335 277.928 -64.7815 277.928 -267.087 97.7139 -64.7815 97.7139 47.4449 GPRESSURE: 48166500 290.654 173.26 84.9186 356.554 -199.606 30.9049 -141.176 102.54 42.6987 PRESSAVG: 48166500 -47.8593 51.3987 -14.8601 51.3987 -5.63089 43.2308 -14.8601 43.2308 -34.7727 GPRESSAVG: 48166500 -46.6315 50.9343 -13.9694 53.3283 -5.98684 44.3451 -14.5234 41.4077 -35.3873 TIMING: 48166500 CPU: 61107, 0.008459/step Wall: 61107, 0.008459/step, 4.30821 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48166500 1858.1686 10325.6372 6899.1716 89.9431 -67681.0098 -691.0402 0.0000 0.0000 22083.6526 -27115.4769 312.0752 -49199.1295 -26944.3160 311.0439 -7.4358 44.5822 310604.4797 -29.4210 -29.3352 LDB: ============= START OF LOAD BALANCING ============== 61111 LDB: ============== END OF LOAD BALANCING =============== 61111 LDB: =============== DONE WITH MIGRATION ================ 61111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61111.3 LDB: Largest compute 754 load 0.041303 is 13.8% of average load 0.299082 LDB: Average compute 0.010257 is 3.4% of average load 0.299082 LDB: TIME 61111.3 LOAD: AVG 0.299082 MAX 0.330561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61111.3 LOAD: AVG 0.299082 MAX 0.330561 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61111.3 LOAD: AVG 0.299082 MAX 0.315196 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61111.3 LDB: =============== DONE WITH MIGRATION ================ 61111.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48167000 236.634 142.485 -44.4891 142.485 466.706 517.478 -44.4891 517.478 84.8541 GPRESSURE: 48167000 249.788 264.35 131.378 201.035 464.509 294.818 44.5132 456.523 103.484 PRESSAVG: 48167000 -4.02243 65.5224 8.24936 65.5224 41.739 -0.242234 8.24936 -0.242234 11.7855 GPRESSAVG: 48167000 -3.32191 66.0616 9.75677 64.9397 39.3551 -0.588039 9.88365 0.919707 11.386 TIMING: 48167000 CPU: 61111.3, 0.00852335/step Wall: 61111.3, 0.00852335/step, 4.33981 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48167000 1835.8055 10341.0610 6875.2704 84.7076 -67677.8680 -607.7711 0.0000 0.0000 21841.0294 -27307.7653 308.6466 -49148.7947 -27139.3272 310.5734 262.7314 272.5939 311129.3640 16.5007 15.8064 PRESSURE: 48167500 148.835 43.7814 -257.342 43.7814 52.0996 12.9933 -257.342 12.9933 -189.128 GPRESSURE: 48167500 339.51 15.112 -280.488 60.8392 62.8938 6.04746 -98.4568 87.7282 -363.118 PRESSAVG: 48167500 -18.6178 46.7519 -20.1079 46.7519 20.5847 -36.0277 -20.1079 -36.0277 -15.6475 GPRESSAVG: 48167500 -19.4584 47.3902 -21.9414 45.6867 20.5656 -36.0018 -20.2207 -37.5811 -14.2371 TIMING: 48167500 CPU: 61115.5, 0.00842907/step Wall: 61115.5, 0.00842907/step, 4.29063 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48167500 1894.5131 10472.5487 6848.5690 80.2496 -67681.3003 -579.4256 0.0000 0.0000 21900.3999 -27064.4458 309.4856 -48964.8456 -26902.5243 310.9898 3.9354 13.0951 311073.8870 -4.5602 -4.3766 PRESSURE: 48168000 -239.993 351.059 398.818 351.059 19.6695 -346.252 398.818 -346.252 140.416 GPRESSURE: 48168000 -87.9441 74.1972 318.691 123.716 -55.2262 -409.909 297.551 55.3196 180.561 PRESSAVG: 48168000 -52.4791 34.9334 24.539 34.9334 78.6405 -19.1791 24.539 -19.1791 -31.6835 GPRESSAVG: 48168000 -49.9864 36.1634 23.8574 35.5249 78.387 -19.0707 25.1994 -16.7369 -30.373 TIMING: 48168000 CPU: 61119.7, 0.00847021/step Wall: 61119.7, 0.00847022/step, 4.3104 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48168000 1829.1871 10463.8714 6827.2974 80.0382 -67702.8930 -642.2223 0.0000 0.0000 22110.9748 -27033.7464 312.4613 -49144.7212 -26861.4102 310.5796 -26.6358 12.4636 310668.1326 -1.8407 -0.6575 LDB: ============= START OF LOAD BALANCING ============== 61124.5 LDB: ============== END OF LOAD BALANCING =============== 61124.5 LDB: =============== DONE WITH MIGRATION ================ 61124.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61124.8 LDB: Largest compute 754 load 0.042818 is 14.4% of average load 0.297110 LDB: Average compute 0.010206 is 3.4% of average load 0.297110 LDB: TIME 61124.8 LOAD: AVG 0.29711 MAX 0.32797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61124.8 LOAD: AVG 0.29711 MAX 0.32797 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61124.8 LOAD: AVG 0.29711 MAX 0.313122 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61124.8 LDB: =============== DONE WITH MIGRATION ================ 61124.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48168500 267.518 324.823 169.867 324.823 217.662 -177.475 169.867 -177.475 93.5135 GPRESSURE: 48168500 240.266 204.919 163.664 316.742 300.943 -167.431 36.1042 -183.633 94.2463 PRESSAVG: 48168500 34.4862 -1.92682 -21.7257 -1.92682 11.8082 9.07577 -21.7257 9.07577 -27.6585 GPRESSAVG: 48168500 35.3916 -0.688284 -20.9382 -0.369146 13.9958 11.1231 -19.5599 8.99576 -28.7141 TIMING: 48168500 CPU: 61123.9, 0.00844628/step Wall: 61123.9, 0.00844628/step, 4.29704 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48168500 1890.5183 10396.9482 6837.3671 85.8450 -68010.4852 -424.6785 0.0000 0.0000 21853.6238 -27370.8612 308.8246 -49224.4850 -27196.5937 310.7222 192.8977 211.8185 310731.1428 6.2119 6.8911 PRESSURE: 48169000 268.056 208.961 256.788 208.961 -225.395 325.778 256.788 325.778 500.17 GPRESSURE: 48169000 324.667 61.471 192.492 401.667 -50.3681 120.94 261.922 56.9089 379.992 PRESSAVG: 48169000 -23.2943 15.7411 29.0065 15.7411 -3.21296 62.2086 29.0065 62.2086 -10.8489 GPRESSAVG: 48169000 -23.4706 14.8701 28.3306 14.4018 -4.03845 63.3225 28.5317 63.4287 -9.9328 TIMING: 48169000 CPU: 61128.1, 0.00835507/step Wall: 61128.1, 0.00835507/step, 4.24948 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48169000 1860.4712 10306.1178 6779.2267 78.5463 -68036.3168 -657.2365 0.0000 0.0000 22094.8749 -27574.3163 312.2338 -49669.1913 -27400.5173 309.6243 180.9438 218.0968 310814.0491 -12.4521 -12.4806 PRESSURE: 48169500 -241.645 32.5699 308.585 32.5699 -192.121 83.8617 308.585 83.8617 -155.371 GPRESSURE: 48169500 -215.836 -21.5701 261.124 28.4255 -204.309 -25.1115 174.448 65.9767 -110.71 PRESSAVG: 48169500 -7.49589 48.2362 75.9688 48.2362 11.826 78.59 75.9688 78.59 -9.38618 GPRESSAVG: 48169500 -8.88302 49.0867 74.1744 47.6148 11.4574 79.5905 75.9333 78.764 -10.478 TIMING: 48169500 CPU: 61132.4, 0.00845004/step Wall: 61132.4, 0.00845004/step, 4.29661 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48169500 1873.1196 10352.5853 6843.0238 81.5755 -67825.6802 -498.0028 0.0000 0.0000 21878.3613 -27295.0176 309.1742 -49173.3789 -27120.7351 308.7555 -196.3790 -176.9519 312219.8191 -1.6854 -2.6345 LDB: ============= START OF LOAD BALANCING ============== 61137.9 LDB: ============== END OF LOAD BALANCING =============== 61137.9 LDB: =============== DONE WITH MIGRATION ================ 61137.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61138.3 LDB: Largest compute 952 load 0.045145 is 15.2% of average load 0.297673 LDB: Average compute 0.010203 is 3.4% of average load 0.297673 LDB: TIME 61138.3 LOAD: AVG 0.297673 MAX 0.317143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61138.3 LOAD: AVG 0.297673 MAX 0.317143 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61138.3 LOAD: AVG 0.297673 MAX 0.313852 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61138.3 LDB: =============== DONE WITH MIGRATION ================ 61138.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48170000 WRITING COORDINATES TO RESTART FILE AT STEP 48170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48170000 104.184 404.368 182.459 404.368 -165.181 -30.4674 182.459 -30.4674 636.065 GPRESSURE: 48170000 60.7707 429.865 84.6123 590.745 -80.9435 -11.5095 155.494 70.1086 646.512 PRESSAVG: 48170000 32.0287 26.649 56.2753 26.649 -16.6205 -18.086 56.2753 -18.086 6.44246 GPRESSAVG: 48170000 32.1285 28.0067 56.7336 25.0781 -17.4777 -19.328 54.4709 -16.202 6.20235 TIMING: 48170000 CPU: 61136.6, 0.00843214/step Wall: 61136.6, 0.00843214/step, 4.28634 hours remaining, 3852.328125 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: 48170000 1873.9773 10462.7191 6881.7005 79.0614 -67845.6857 -544.7266 0.0000 0.0000 21917.8577 -27175.0965 309.7323 -49092.9541 -26998.9487 309.6600 191.6893 208.7799 310909.6145 7.2836 6.9511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48170000 PRESSURE: 48170500 -135.024 -34.165 180.083 -34.165 206.418 -88.1038 180.083 -88.1038 -329.407 GPRESSURE: 48170500 -99.0478 -36.5344 96.9685 -25.7698 369.944 -65.7873 131.643 -169.974 -458.437 PRESSAVG: 48170500 10.7014 -2.02382 12.0988 -2.02382 -11.1577 2.76445 12.0988 2.76445 25.0103 GPRESSAVG: 48170500 13.6035 -6.10609 14.3915 -0.143167 -10.8696 1.75128 11.1125 0.680503 23.7019 TIMING: 48170500 CPU: 61140.8, 0.00840088/step Wall: 61140.8, 0.00840088/step, 4.26928 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48170500 1873.5784 10218.1665 6768.9027 82.4596 -67584.3247 -699.9082 0.0000 0.0000 22047.8002 -27293.3256 311.5686 -49341.1257 -27125.2759 309.9352 -86.0042 -62.5137 311257.7698 8.1847 8.8119 PRESSURE: 48171000 22.5704 265.673 -71.7245 265.673 321.077 18.1207 -71.7245 18.1207 25.9043 GPRESSURE: 48171000 102.587 116.136 -42.6869 279.695 293.73 -132.218 29.276 79.8542 -7.51473 PRESSAVG: 48171000 -8.93472 42.4811 -0.534278 42.4811 -40.2029 5.1148 -0.534278 5.1148 -23.898 GPRESSAVG: 48171000 -10.7033 42.2125 -1.44025 40.9682 -37.5623 5.7939 -2.58881 7.77438 -23.6153 TIMING: 48171000 CPU: 61145, 0.00839852/step Wall: 61145, 0.00839852/step, 4.26691 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48171000 1833.8312 10233.3713 6803.4573 75.9046 -67671.8127 -501.9324 0.0000 0.0000 21840.0458 -27387.1349 308.6327 -49227.1807 -27217.6060 309.9135 123.1840 129.6009 311098.2763 -24.3452 -23.9603 PRESSURE: 48171500 631.083 -298.893 -41.7709 -298.893 211.44 -398.572 -41.7709 -398.572 558.474 GPRESSURE: 48171500 706.542 -228.316 108.899 -227.306 281.582 -458.173 -147.562 -324.792 535.048 PRESSAVG: 48171500 -17.2876 26.7239 81.4447 26.7239 39.8565 -18.625 81.4447 -18.625 12.4441 GPRESSAVG: 48171500 -18.168 29.2479 81.5074 26.2459 38.5693 -17.0915 81.3484 -20.9215 13.2977 TIMING: 48171500 CPU: 61149.1, 0.00835545/step Wall: 61149.1, 0.00835545/step, 4.24387 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48171500 1848.6614 10323.0096 6810.2860 84.8401 -67710.5989 -593.0449 0.0000 0.0000 21853.7101 -27383.1367 308.8258 -49236.8467 -27213.5313 309.0995 466.9989 507.7237 311558.6444 11.6710 11.2330 LDB: ============= START OF LOAD BALANCING ============== 61151.4 LDB: ============== END OF LOAD BALANCING =============== 61151.4 LDB: =============== DONE WITH MIGRATION ================ 61151.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61151.7 LDB: Largest compute 952 load 0.041024 is 13.8% of average load 0.296209 LDB: Average compute 0.010147 is 3.4% of average load 0.296209 LDB: TIME 61151.7 LOAD: AVG 0.296209 MAX 0.322448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61151.7 LOAD: AVG 0.296209 MAX 0.322448 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61151.7 LOAD: AVG 0.296209 MAX 0.311071 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61151.7 LDB: =============== DONE WITH MIGRATION ================ 61151.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48172000 -515.972 -40.1658 -378.835 -40.1658 318.882 19.2232 -378.835 19.2232 -129.681 GPRESSURE: 48172000 -251.832 -8.81994 -250.242 -160.048 187.815 -152.338 -317.588 112.634 -236.627 PRESSAVG: 48172000 -34.6909 18.2162 -37.1709 18.2162 -24.2676 -4.79628 -37.1709 -4.79628 5.60893 GPRESSAVG: 48172000 -33.9126 18.2705 -38.58 17.7679 -24.735 -2.56757 -34.6593 -3.85497 4.6981 TIMING: 48172000 CPU: 61153.3, 0.00839609/step Wall: 61153.3, 0.00839609/step, 4.26335 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48172000 1930.1514 10323.7191 6855.7720 78.1236 -67688.0210 -645.4492 0.0000 0.0000 21725.2606 -27420.4435 307.0106 -49145.7041 -27242.7267 309.0342 -108.9236 -100.2149 309975.9587 -17.7832 -17.9832 PRESSURE: 48172500 277.275 241.679 126.1 241.679 493.884 -83.21 126.1 -83.21 437.981 GPRESSURE: 48172500 280.35 355.01 89.0729 333.811 727.919 -297.498 209.594 5.38261 324.569 PRESSAVG: 48172500 -26.7766 30.2879 -2.61249 30.2879 21.9388 12.3001 -2.61249 12.3001 17.3873 GPRESSAVG: 48172500 -29.1156 32.1767 -1.98056 30.4342 24.4349 12.0251 -3.94197 11.4816 18.1181 TIMING: 48172500 CPU: 61157.5, 0.00837345/step Wall: 61157.5, 0.00837345/step, 4.25069 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48172500 1868.6871 10295.1842 6804.4722 82.0448 -68096.0688 -349.0334 0.0000 0.0000 22071.4898 -27323.2239 311.9034 -49394.7137 -27163.9373 309.4313 403.0469 444.2792 311092.1998 4.1832 4.4791 PRESSURE: 48173000 355.611 365.894 221.84 365.894 91.2997 182.552 221.84 182.552 -177.082 GPRESSURE: 48173000 302.756 54.1349 147.405 343.715 82.4408 58.0338 314.255 340.613 -155.89 PRESSAVG: 48173000 -45.3276 -5.44116 -35.846 -5.44116 47.846 66.0437 -35.846 66.0437 -3.4195 GPRESSAVG: 48173000 -43.1166 -6.55156 -36.9187 -5.70088 48.4469 65.7944 -36.575 65.2868 -2.44902 TIMING: 48173000 CPU: 61161.7, 0.00839898/step Wall: 61161.7, 0.00839898/step, 4.26248 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48173000 1847.1836 10390.0186 6845.6311 88.1866 -67886.8356 -490.3012 0.0000 0.0000 21751.1723 -27454.9446 307.3768 -49206.1169 -27298.3368 308.8285 89.9428 76.4357 311986.6485 -0.3004 0.9604 LDB: ============= START OF LOAD BALANCING ============== 61164.8 LDB: ============== END OF LOAD BALANCING =============== 61164.8 LDB: =============== DONE WITH MIGRATION ================ 61164.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61165.1 LDB: Largest compute 754 load 0.039843 is 13.4% of average load 0.297850 LDB: Average compute 0.010238 is 3.4% of average load 0.297850 LDB: TIME 61165.1 LOAD: AVG 0.29785 MAX 0.315778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61165.1 LOAD: AVG 0.29785 MAX 0.315778 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61165.1 LOAD: AVG 0.29785 MAX 0.312772 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61165.1 LDB: =============== DONE WITH MIGRATION ================ 61165.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48173500 -172.014 65.5745 -291.221 65.5745 232.632 -55.1896 -291.221 -55.1896 897.311 GPRESSURE: 48173500 -118.52 -103.882 -209.921 7.72359 306.721 -176.925 -341.645 185.683 829.371 PRESSAVG: 48173500 -52.5088 -52.5946 54.249 -52.5946 32.3155 -8.14103 54.249 -8.14103 20.5021 GPRESSAVG: 48173500 -52.6729 -52.7539 54.1654 -50.9723 32.8761 -10.3489 51.1545 -6.94006 20.1673 TIMING: 48173500 CPU: 61166, 0.00846607/step Wall: 61166, 0.00846607/step, 4.29535 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48173500 1845.7530 10338.4838 6835.1952 73.8785 -67777.8583 -664.9882 0.0000 0.0000 21780.6674 -27568.8686 307.7936 -49349.5360 -27399.5679 309.5325 319.3095 339.1905 310515.3707 0.1029 0.1235 PRESSURE: 48174000 40.3107 36.5687 420.073 36.5687 754.404 -106.019 420.073 -106.019 353.673 GPRESSURE: 48174000 143.509 290.269 438.953 142.514 629.648 -77.7644 220.331 35.0354 417.502 PRESSAVG: 48174000 -19.5509 12.7398 46.8367 12.7398 9.84534 -58.8885 46.8367 -58.8885 11.6276 GPRESSAVG: 48174000 -19.6895 14.4268 49.3367 12.8203 10.5972 -59.3181 46.4351 -57.6335 12.2473 TIMING: 48174000 CPU: 61170.2, 0.0083908/step Wall: 61170.2, 0.0083908/step, 4.256 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48174000 1839.2327 10258.5541 6844.0110 74.0581 -67810.0522 -443.8305 0.0000 0.0000 22033.6942 -27204.3325 311.3693 -49238.0267 -27035.6147 310.0776 382.7958 396.8864 310897.5768 0.6407 1.0517 PRESSURE: 48174500 -429.173 358.854 -93.9076 358.854 -131.889 -44.6236 -93.9076 -44.6236 469.73 GPRESSURE: 48174500 -451.092 153.209 -63.6581 453.655 -46.7579 -133.208 -16.0535 130.068 434.59 PRESSAVG: 48174500 -8.48434 31.1136 2.72968 31.1136 -11.9243 -54.8076 2.72968 -54.8076 -15.4722 GPRESSAVG: 48174500 -7.46098 30.2268 3.83231 34.3028 -11.7142 -56.5591 1.75238 -54.8008 -17.701 TIMING: 48174500 CPU: 61174.4, 0.00843506/step Wall: 61174.4, 0.00843506/step, 4.27728 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48174500 1854.8690 10360.5554 6833.5822 83.9773 -67892.8158 -539.1279 0.0000 0.0000 21895.7015 -27403.2583 309.4192 -49298.9598 -27238.2201 309.8003 -30.4440 -21.0863 310686.2846 -11.9603 -12.2921 LDB: ============= START OF LOAD BALANCING ============== 61178.3 LDB: ============== END OF LOAD BALANCING =============== 61178.3 LDB: =============== DONE WITH MIGRATION ================ 61178.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61178.6 LDB: Largest compute 134 load 0.041306 is 13.9% of average load 0.297299 LDB: Average compute 0.010193 is 3.4% of average load 0.297299 LDB: TIME 61178.6 LOAD: AVG 0.297299 MAX 0.319877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61178.6 LOAD: AVG 0.297299 MAX 0.319877 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61178.6 LOAD: AVG 0.297299 MAX 0.313048 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61178.7 LDB: =============== DONE WITH MIGRATION ================ 61178.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48175000 WRITING COORDINATES TO RESTART FILE AT STEP 48175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48175000 -433.371 96.3448 105.831 96.3448 106.82 -52.8607 105.831 -52.8607 122.131 GPRESSURE: 48175000 -411.249 84.3995 233.281 106.562 -42.3876 -101.278 96.5561 15.3861 256.2 PRESSAVG: 48175000 -24.056 110.443 56.271 110.443 -1.50124 -89.6576 56.271 -89.6576 20.3127 GPRESSAVG: 48175000 -26.7869 110.043 55.0704 109.769 -0.868886 -86.9415 56.4878 -90.8078 20.8162 TIMING: 48175000 CPU: 61178.6, 0.00845315/step Wall: 61178.6, 0.00845315/step, 4.28528 hours remaining, 3852.328125 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: 48175000 1809.2409 10227.8617 6871.5237 81.1949 -67721.0817 -533.9316 0.0000 0.0000 22141.1233 -27124.0688 312.8874 -49265.1921 -26948.0357 310.4849 -68.1401 -65.8121 312061.6131 -1.7482 -2.2799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48175000 PRESSURE: 48175500 -202.942 156.948 -375.927 156.948 -156.468 -27.0526 -375.927 -27.0526 -271.62 GPRESSURE: 48175500 -62.9483 159.591 -250.927 328.333 -161.588 -194.059 -300.108 115.637 -313.532 PRESSAVG: 48175500 17.3856 138.148 27.982 138.148 -67.4468 -80.1926 27.982 -80.1926 9.13381 GPRESSAVG: 48175500 18.2231 139.508 27.063 136.821 -68.1507 -81.2283 27.4862 -81.109 9.27625 TIMING: 48175500 CPU: 61182.9, 0.00850383/step Wall: 61182.9, 0.00850383/step, 4.30979 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48175500 1914.1542 10389.5053 6874.7769 87.8974 -67456.2022 -600.7072 0.0000 0.0000 22027.9389 -26762.6368 311.2879 -48790.5757 -26604.1527 310.8192 -210.3433 -179.3562 314051.8526 -13.6424 -13.5505 PRESSURE: 48176000 460.336 -132.229 -275.562 -132.229 446.647 -132.453 -275.562 -132.453 737.577 GPRESSURE: 48176000 554.614 -0.245921 -194.207 -81.801 513.541 -8.90556 -412.971 -123.116 698.498 PRESSAVG: 48176000 11.2274 55.6681 4.91828 55.6681 32.5866 -63.5336 4.91828 -63.5336 11.541 GPRESSAVG: 48176000 11.0932 56.0778 4.7457 56.0188 33.2081 -62.1684 4.53534 -62.6728 10.4545 TIMING: 48176000 CPU: 61187.1, 0.00843484/step Wall: 61187.1, 0.00843484/step, 4.27365 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48176000 1826.0546 10396.9356 6861.6034 89.4136 -67680.1193 -414.9353 0.0000 0.0000 21972.0651 -26948.9824 310.4983 -48921.0475 -26776.1354 311.7216 548.1867 588.8842 311638.8601 18.4517 18.2519 LDB: ============= START OF LOAD BALANCING ============== 61191.8 LDB: ============== END OF LOAD BALANCING =============== 61191.8 LDB: =============== DONE WITH MIGRATION ================ 61191.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61192.2 LDB: Largest compute 754 load 0.040332 is 13.6% of average load 0.297109 LDB: Average compute 0.010191 is 3.4% of average load 0.297109 LDB: TIME 61192.2 LOAD: AVG 0.297109 MAX 0.323089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61192.2 LOAD: AVG 0.297109 MAX 0.323089 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61192.2 LOAD: AVG 0.297109 MAX 0.313285 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61192.2 LDB: =============== DONE WITH MIGRATION ================ 61192.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48176500 421.761 -63.2584 -414.468 -63.2584 233.73 186.99 -414.468 186.99 886.2 GPRESSURE: 48176500 435.678 -118.36 -456.646 -7.1546 229.874 158.939 -363.899 87.4987 894.215 PRESSAVG: 48176500 12.4868 -53.6161 -39.7876 -53.6161 -69.6285 -41.0911 -39.7875 -41.0911 -14.9156 GPRESSAVG: 48176500 11.008 -51.2031 -38.0027 -51.2651 -69.1498 -41.0149 -37.7554 -39.7496 -16.137 TIMING: 48176500 CPU: 61191.3, 0.00845556/step Wall: 61191.3, 0.00845556/step, 4.28298 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48176500 1837.2501 10387.6282 6921.3361 81.1652 -67827.9370 -389.8288 0.0000 0.0000 22103.1412 -26887.2450 312.3506 -48990.3863 -26711.0074 311.0450 513.8969 519.9223 310710.3359 -24.0191 -24.7596 PRESSURE: 48177000 423.636 207.404 158.357 207.404 505.027 384.541 158.357 384.541 757.97 GPRESSURE: 48177000 492.057 132.235 276.459 107.684 562.097 476.416 116.632 353.076 656.718 PRESSAVG: 48177000 66.7015 6.8603 -7.42 6.8603 3.01498 -24.633 -7.42 -24.633 17.3389 GPRESSAVG: 48177000 66.8411 7.91799 -6.89478 6.83604 3.30813 -23.7948 -8.85535 -21.9428 18.7777 TIMING: 48177000 CPU: 61195.5, 0.00841278/step Wall: 61195.5, 0.00841278/step, 4.26014 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48177000 1849.8751 10421.9846 6859.1714 79.2971 -67716.8636 -463.2294 0.0000 0.0000 22146.8061 -26822.9587 312.9677 -48969.7648 -26659.7041 311.5497 562.2110 570.2906 310916.0312 29.0185 29.6423 PRESSURE: 48177500 707.574 230.835 129.328 230.835 138.436 288.017 129.328 288.017 -101.099 GPRESSURE: 48177500 668.367 171.823 117.815 5.64055 73.2481 139.155 17.5223 367.702 -6.0335 PRESSAVG: 48177500 47.3568 4.33551 52.1192 4.33551 -51.0617 3.89406 52.1192 3.89406 30.4476 GPRESSAVG: 48177500 49.0981 4.60163 53.0184 2.97709 -48.6514 3.07575 54.0822 2.38674 28.5281 TIMING: 48177500 CPU: 61199.7, 0.00832663/step Wall: 61199.7, 0.00832663/step, 4.21536 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48177500 1856.3630 10322.4607 6845.4214 73.4531 -67404.3186 -750.2860 0.0000 0.0000 22055.3807 -27001.5257 311.6757 -49056.9063 -26830.3891 310.8455 248.3034 245.1940 311014.4034 8.9142 9.6583 LDB: ============= START OF LOAD BALANCING ============== 61205.2 LDB: ============== END OF LOAD BALANCING =============== 61205.2 LDB: =============== DONE WITH MIGRATION ================ 61205.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61205.6 LDB: Largest compute 952 load 0.040898 is 13.7% of average load 0.298148 LDB: Average compute 0.010232 is 3.4% of average load 0.298148 LDB: TIME 61205.6 LOAD: AVG 0.298148 MAX 0.32273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61205.6 LOAD: AVG 0.298148 MAX 0.32273 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61205.6 LOAD: AVG 0.298148 MAX 0.314306 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61205.6 LDB: =============== DONE WITH MIGRATION ================ 61205.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48178000 333.807 -363.749 123.636 -363.749 486.905 113.521 123.636 113.521 298.799 GPRESSURE: 48178000 366.678 -450.709 280.329 -382.765 502.906 91.5785 99.1983 112.761 263.784 PRESSAVG: 48178000 62.8891 20.3189 98.5148 20.3189 -35.2269 -116.562 98.5148 -116.562 -18.7113 GPRESSAVG: 48178000 62.6708 20.9241 99.1051 22.2181 -35.2809 -117.906 98.38 -117.118 -19.9359 TIMING: 48178000 CPU: 61203.9, 0.00839633/step Wall: 61203.9, 0.00839633/step, 4.24948 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48178000 1822.1994 10332.4587 6889.8664 79.8113 -67608.7196 -546.2086 0.0000 0.0000 22137.6112 -26892.9811 312.8378 -49030.5924 -26714.3418 311.7234 373.1706 377.7891 310879.2299 2.9836 2.4847 PRESSURE: 48178500 -103.526 156.542 83.1117 156.542 -283.637 -490.417 83.1117 -490.417 50.2803 GPRESSURE: 48178500 -67.4317 34.656 175.318 196.357 -251.562 -269.829 20.7958 -538.367 9.905 PRESSAVG: 48178500 -27.1954 -4.5899 19.5581 -4.5899 20.3539 -21.2582 19.5581 -21.2582 -5.16329 GPRESSAVG: 48178500 -28.1669 -4.4227 19.7406 -3.6101 20.4468 -21.1283 20.2482 -23.1479 -4.81343 TIMING: 48178500 CPU: 61208.1, 0.00837824/step Wall: 61208.1, 0.00837824/step, 4.23916 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48178500 1855.5871 10375.1626 6796.2573 81.7184 -67526.8089 -630.7219 0.0000 0.0000 21915.3096 -27133.4958 309.6963 -49048.8054 -26969.0892 310.0543 -112.2942 -103.0297 311736.5838 -4.0016 -4.1778 PRESSURE: 48179000 -152.67 169.421 -288.235 169.421 481.452 -125.359 -288.235 -125.359 74.4227 GPRESSURE: 48179000 -80.2992 146.744 -131.748 166.032 497.948 -306.484 -319.706 79.0314 114.913 PRESSAVG: 48179000 3.24642 14.9174 -21.5805 14.9174 -37.3533 -37.4293 -21.5805 -37.4293 -26.64 GPRESSAVG: 48179000 0.905003 15.6866 -21.1615 15.4542 -37.4314 -37.1455 -20.0485 -36.2325 -28.4373 TIMING: 48179000 CPU: 61212.2, 0.00836381/step Wall: 61212.2, 0.00836381/step, 4.23069 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48179000 1902.1781 10335.8242 6852.7365 99.9073 -67551.4547 -584.3236 0.0000 0.0000 21952.2254 -26992.9069 310.2180 -48945.1323 -26821.8449 310.8441 134.4015 177.5208 311348.5724 -20.2489 -21.6546 PRESSURE: 48179500 829.628 292.501 -458.461 292.501 170.61 -129.338 -458.461 -129.338 -36.3481 GPRESSURE: 48179500 727.223 249.383 -306.322 244.528 201.975 -254.64 -474.784 123.208 159.178 PRESSAVG: 48179500 -13.4354 8.20573 31.3283 8.20573 11.2172 17.1793 31.3283 17.1793 -9.36113 GPRESSAVG: 48179500 -12.6332 8.51826 30.7586 7.77975 8.3746 18.3247 31.2899 15.2563 -10.6327 TIMING: 48179500 CPU: 61216.4, 0.00838768/step Wall: 61216.4, 0.00838768/step, 4.2416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48179500 1903.5778 10293.8212 6833.0425 74.3780 -67914.4789 -485.4663 0.0000 0.0000 22222.0553 -27073.0703 314.0311 -49295.1257 -26893.4246 311.5555 321.2964 362.7920 310735.7202 -3.8598 -4.9638 LDB: ============= START OF LOAD BALANCING ============== 61218.7 LDB: ============== END OF LOAD BALANCING =============== 61218.7 LDB: =============== DONE WITH MIGRATION ================ 61218.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61219 LDB: Largest compute 754 load 0.044154 is 14.8% of average load 0.297741 LDB: Average compute 0.010208 is 3.4% of average load 0.297741 LDB: TIME 61219 LOAD: AVG 0.297741 MAX 0.325243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61219 LOAD: AVG 0.297741 MAX 0.325243 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61219 LOAD: AVG 0.297741 MAX 0.313784 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61219 LDB: =============== DONE WITH MIGRATION ================ 61219 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48180000 WRITING COORDINATES TO RESTART FILE AT STEP 48180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48180000 -458.829 -300.687 296.842 -300.687 -117.322 -101.348 296.842 -101.348 -125.544 GPRESSURE: 48180000 -422.823 -20.4456 171.854 -186.954 -146.585 -181.917 44.4673 12.0276 -140.101 PRESSAVG: 48180000 21.2597 28.9691 17.4578 28.9691 -45.8176 -43.2703 17.4578 -43.2703 7.7616 GPRESSAVG: 48180000 20.5533 28.456 16.1311 30.6406 -45.206 -45.2855 17.4263 -41.8053 7.69445 TIMING: 48180000 CPU: 61220.6, 0.00841927/step Wall: 61220.6, 0.00841927/step, 4.25641 hours remaining, 3852.328125 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: 48180000 1892.6211 10454.4622 6825.0124 77.5189 -67451.5709 -801.9921 0.0000 0.0000 22001.0828 -27002.8656 310.9084 -49003.9484 -26834.2150 311.4639 -233.8981 -236.5027 311835.2004 -5.5988 -5.6528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48180000 PRESSURE: 48180500 -68.7654 1.21215 -335.668 1.21215 539.869 -436.046 -335.668 -436.046 -133.684 GPRESSURE: 48180500 -113 299.453 -330.913 -335.884 734.568 -554.684 -243.633 -392.42 -256.292 PRESSAVG: 48180500 -34.2054 -22.7338 -9.54417 -22.7338 72.1988 -14.5385 -9.54417 -14.5385 0.314557 GPRESSAVG: 48180500 -32.3967 -19.9483 -9.98338 -23.1342 73.2278 -14.7198 -9.18213 -15.7643 -1.18565 TIMING: 48180500 CPU: 61224.8, 0.00840937/step Wall: 61224.8, 0.00840937/step, 4.25024 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48180500 1851.2027 10301.2088 6858.5985 74.7469 -67750.8548 -598.8563 0.0000 0.0000 21925.6978 -27338.2564 309.8431 -49263.9542 -27160.8829 310.6525 112.4734 121.7588 311473.3520 12.7693 13.2152 PRESSURE: 48181000 -35.1798 48.6308 98.9171 48.6308 33.935 -65.0892 98.9171 -65.0892 -242.122 GPRESSURE: 48181000 -28.7615 30.8258 113.271 156.968 121.706 -83.9949 -0.96151 86.2642 -223.181 PRESSAVG: 48181000 8.48626 1.25479 24.5707 1.25479 -7.73986 5.49309 24.5707 5.49309 18.4908 GPRESSAVG: 48181000 8.15928 3.00618 24.0876 2.28028 -7.0157 3.63888 25.0574 7.38217 18.3176 TIMING: 48181000 CPU: 61229, 0.00832548/step Wall: 61229, 0.00832548/step, 4.20668 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48181000 1815.7354 10223.2654 6813.9400 83.4072 -67378.5797 -735.4630 0.0000 0.0000 21949.4321 -27228.2626 310.1785 -49177.6946 -27062.2550 309.9115 -81.1222 -43.4119 311151.3414 6.4124 6.4871 LDB: ============= START OF LOAD BALANCING ============== 61232.1 LDB: ============== END OF LOAD BALANCING =============== 61232.1 LDB: =============== DONE WITH MIGRATION ================ 61232.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61232.4 LDB: Largest compute 754 load 0.040462 is 13.7% of average load 0.295274 LDB: Average compute 0.010168 is 3.4% of average load 0.295274 LDB: TIME 61232.4 LOAD: AVG 0.295274 MAX 0.319263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61232.4 LOAD: AVG 0.295274 MAX 0.319263 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61232.4 LOAD: AVG 0.295274 MAX 0.311329 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61232.4 LDB: =============== DONE WITH MIGRATION ================ 61232.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48181500 68.4498 169.081 -100.014 169.081 -5.22435 125.74 -100.014 125.74 -733.851 GPRESSURE: 48181500 -16.2803 179.828 -124.421 25.4587 -46.1874 140.652 65.9635 131.68 -583.722 PRESSAVG: 48181500 -27.4571 43.4165 -105.605 43.4165 -32.5686 -8.57867 -105.605 -8.57867 15.6568 GPRESSAVG: 48181500 -25.7071 41.4756 -104.731 42.3319 -34.1385 -8.76541 -103.938 -9.20274 16.8653 TIMING: 48181500 CPU: 61233.2, 0.00841849/step Wall: 61233.2, 0.00841849/step, 4.2525 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48181500 1875.1764 10206.9880 6899.3607 86.0621 -67692.9655 -742.4707 0.0000 0.0000 22050.5705 -27317.2785 311.6077 -49367.8490 -27142.0373 309.7172 -223.5420 -215.3966 310582.3482 -14.7896 -14.3268 PRESSURE: 48182000 -166.205 32.8998 393.715 32.8998 -406.577 -202.677 393.715 -202.677 464.132 GPRESSURE: 48182000 -97.1505 -4.05448 385.247 89.8641 -404.636 -366.958 218.662 -25.3457 445.168 PRESSAVG: 48182000 -14.7731 -38.4288 -34.4206 -38.4288 34.1286 49.6874 -34.4206 49.6874 -17.7822 GPRESSAVG: 48182000 -14.8986 -38.4671 -34.6122 -38.198 33.6654 52.0319 -36.4692 50.1575 -17.0988 TIMING: 48182000 CPU: 61237.4, 0.00841924/step Wall: 61237.4, 0.00841924/step, 4.25171 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48182000 1851.0591 10438.8039 6803.9790 85.1462 -67651.9387 -598.3051 0.0000 0.0000 22104.7537 -26966.5020 312.3734 -49071.2556 -26790.4578 311.1931 -36.2165 -18.8729 310322.2996 0.5244 0.5560 PRESSURE: 48182500 484.227 7.19919 337.197 7.19919 510.785 -184.962 337.197 -184.962 -47.7457 GPRESSURE: 48182500 498.105 154.569 356.978 106.842 483.061 -147.411 57.3948 217.224 10.2145 PRESSAVG: 48182500 -31.8748 50.9939 31.0953 50.9939 -19.6159 -41.2461 31.0953 -41.2461 -16.3407 GPRESSAVG: 48182500 -30.5743 50.2881 29.4969 49.4482 -20.642 -39.1065 29.8148 -42.363 -15.5506 TIMING: 48182500 CPU: 61241.6, 0.00841259/step Wall: 61241.6, 0.00841259/step, 4.24719 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48182500 1892.6266 10297.2215 6777.1824 82.6571 -67743.7988 -486.9585 0.0000 0.0000 22099.0512 -27082.0185 312.2929 -49181.0697 -26911.7011 311.4818 315.7554 330.4601 310719.0664 -22.6104 -22.2556 LDB: ============= START OF LOAD BALANCING ============== 61245.6 LDB: ============== END OF LOAD BALANCING =============== 61245.6 LDB: =============== DONE WITH MIGRATION ================ 61245.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61245.9 LDB: Largest compute 130 load 0.041002 is 13.8% of average load 0.296173 LDB: Average compute 0.010204 is 3.4% of average load 0.296173 LDB: TIME 61245.9 LOAD: AVG 0.296173 MAX 0.332643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61245.9 LOAD: AVG 0.296173 MAX 0.332643 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61245.9 LOAD: AVG 0.296173 MAX 0.312355 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61245.9 LDB: =============== DONE WITH MIGRATION ================ 61245.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48183000 -223.786 72.0418 -6.65415 72.0418 -172.027 -84.5837 -6.65415 -84.5837 -419.216 GPRESSURE: 48183000 -370.635 216.715 243.728 -9.25215 -114.437 -243.077 25.8309 193.734 -298.932 PRESSAVG: 48183000 26.1234 22.4815 -34.995 22.4815 -45.2871 13.2584 -34.995 13.2584 -2.39189 GPRESSAVG: 48183000 23.2243 22.1228 -34.3085 24.3116 -42.5956 12.8933 -33.7386 13.5794 -2.84849 TIMING: 48183000 CPU: 61245.9, 0.00846979/step Wall: 61245.9, 0.00846979/step, 4.27489 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48183000 1897.5062 10385.3027 6784.7219 88.7258 -67573.3073 -698.3090 0.0000 0.0000 22110.6125 -27004.7473 312.4562 -49115.3598 -26843.2517 309.8669 -271.6763 -261.3347 311736.2074 -7.1852 -7.4066 PRESSURE: 48183500 -467.428 -86.0237 -108.583 -86.0237 -471.417 445.707 -108.583 445.707 90.2765 GPRESSURE: 48183500 -353.589 -81.5354 -201.115 57.3839 -452.952 305.231 150.011 327.366 -36.8064 PRESSAVG: 48183500 58.2695 -6.31408 -1.29304 -6.31408 -59.6918 -20.0428 -1.29304 -20.0428 25.6865 GPRESSAVG: 48183500 58.7225 -9.38863 -4.5516 -6.90132 -60.8699 -20.0912 1.12743 -20.6743 25.5074 TIMING: 48183500 CPU: 61250.1, 0.00841697/step Wall: 61250.1, 0.00841697/step, 4.24706 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48183500 1822.7226 10429.8905 6826.3669 83.0293 -67310.1302 -910.1932 0.0000 0.0000 21989.3578 -27068.9563 310.7427 -49058.3141 -26891.7802 311.9125 -282.8561 -281.1159 311840.5818 8.0881 7.7867 PRESSURE: 48184000 612.771 83.4251 14.5312 83.4251 321.029 65.8904 14.5312 65.8904 357.63 GPRESSURE: 48184000 561.027 58.3605 183.932 8.38371 340.171 138.444 73.619 11.9192 468.357 PRESSAVG: 48184000 19.8912 -2.965 29.188 -2.965 4.59386 -6.47019 29.188 -6.47019 -4.73433 GPRESSAVG: 48184000 17.5395 -3.09365 30.323 -2.72925 3.17573 -5.03184 27.7644 -5.71097 -4.61872 TIMING: 48184000 CPU: 61254.3, 0.008411/step Wall: 61254.3, 0.008411/step, 4.24288 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48184000 1855.2415 10494.1389 6805.9847 82.7816 -67567.3871 -408.7273 0.0000 0.0000 21963.9374 -26774.0302 310.3835 -48737.9677 -26594.8653 310.5253 430.4767 456.5184 311209.9931 6.5836 5.3655 LDB: ============= START OF LOAD BALANCING ============== 61259 LDB: ============== END OF LOAD BALANCING =============== 61259 LDB: =============== DONE WITH MIGRATION ================ 61259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61259.4 LDB: Largest compute 952 load 0.044257 is 15.0% of average load 0.295957 LDB: Average compute 0.010206 is 3.4% of average load 0.295957 LDB: TIME 61259.4 LOAD: AVG 0.295957 MAX 0.318115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61259.4 LOAD: AVG 0.295957 MAX 0.318115 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61259.4 LOAD: AVG 0.295957 MAX 0.312156 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61259.4 LDB: =============== DONE WITH MIGRATION ================ 61259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48184500 -11.2073 272.621 -248.686 272.621 -474.367 -145.316 -248.686 -145.316 442.604 GPRESSURE: 48184500 58.28 357.289 -67.2133 194.375 -483.881 -47.0692 -302.356 -119.229 398.58 PRESSAVG: 48184500 17.3873 -1.1752 8.36902 -1.1752 -31.8988 43.4935 8.36902 43.4935 4.04831 GPRESSAVG: 48184500 18.116 -0.668855 7.15186 0.13255 -32.4335 44.3725 10.7339 42.6605 4.44287 TIMING: 48184500 CPU: 61258.5, 0.00836999/step Wall: 61258.5, 0.00836999/step, 4.22103 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48184500 1904.1818 10354.8066 6805.4557 93.9328 -67534.9406 -623.6121 0.0000 0.0000 22034.7582 -26965.4176 311.3843 -49000.1758 -26793.2973 311.9995 -14.3233 -9.0071 312219.6839 -3.4877 -3.2916 WRITING COORDINATES TO DCD FILE AT STEP 48185000 WRITING COORDINATES TO RESTART FILE AT STEP 48185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48185000 307.921 303.865 -242.167 303.865 60.6826 34.5804 -242.167 34.5804 116.097 GPRESSURE: 48185000 399.934 183.631 -201.908 459.719 33.755 67.3222 -161.012 131.773 94.3244 PRESSAVG: 48185000 35.2842 0.850153 34.9453 0.850153 -8.68553 -14.6731 34.9453 -14.6731 7.51949 GPRESSAVG: 48185000 33.9995 2.60429 33.31 1.15292 -10.2668 -15.2878 34.771 -14.4434 7.08388 TIMING: 48185000 CPU: 61262.8, 0.00863154/step Wall: 61262.8, 0.00863154/step, 4.35174 hours remaining, 3852.328125 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: 48185000 1904.5732 10460.7732 6824.9653 88.2569 -67418.5033 -753.1837 0.0000 0.0000 22036.1436 -26856.9748 311.4039 -48893.1184 -26684.1566 311.5765 161.5669 176.0043 310962.6891 11.3727 10.2722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48185000 PRESSURE: 48185500 440.584 -116.871 -86.3268 -116.871 374.298 -42.5244 -86.3268 -42.5244 100.983 GPRESSURE: 48185500 532.124 14.6695 -172.093 -376.966 283.501 -158.515 -100.842 -174.696 161.638 PRESSAVG: 48185500 -4.6145 -19.2745 32.1063 -19.2745 -19.9679 36.8845 32.1063 36.8845 20.0319 GPRESSAVG: 48185500 -4.03522 -18.6592 31.1064 -19.5076 -22.7971 37.6794 33.5242 37.1811 19.3136 TIMING: 48185500 CPU: 61267, 0.00840806/step Wall: 61267, 0.00840806/step, 4.2379 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48185500 1876.7769 10330.1666 6812.9310 78.6048 -67580.6799 -597.2605 0.0000 0.0000 21970.2359 -27109.2253 310.4725 -49079.4612 -26933.5536 311.1564 305.2883 325.7544 312365.3934 -1.5169 -2.5063 LDB: ============= START OF LOAD BALANCING ============== 61272.6 LDB: ============== END OF LOAD BALANCING =============== 61272.6 LDB: =============== DONE WITH MIGRATION ================ 61272.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61272.9 LDB: Largest compute 952 load 0.044950 is 15.1% of average load 0.297727 LDB: Average compute 0.010228 is 3.4% of average load 0.297727 LDB: TIME 61272.9 LOAD: AVG 0.297727 MAX 0.317626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61272.9 LOAD: AVG 0.297727 MAX 0.317626 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61272.9 LOAD: AVG 0.297727 MAX 0.314004 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61272.9 LDB: =============== DONE WITH MIGRATION ================ 61272.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48186000 -852.801 -130.002 194.426 -130.002 634.092 -137.484 194.426 -137.484 -230.077 GPRESSURE: 48186000 -743.792 -242.93 216.025 -214.127 582.878 -117.752 123.825 -258.083 -239.649 PRESSAVG: 48186000 -53.59 -26.9855 21.5242 -26.9855 61.8858 15.3311 21.5242 15.3311 -0.163277 GPRESSAVG: 48186000 -53.7051 -29.5411 23.6885 -27.5173 61.325 15.1144 21.6824 15.162 -0.636334 TIMING: 48186000 CPU: 61271.2, 0.00838327/step Wall: 61271.2, 0.00838327/step, 4.22424 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48186000 1929.8004 10512.4302 6832.3871 84.0635 -67670.9534 -688.8928 0.0000 0.0000 21871.0093 -27130.1558 309.0703 -49001.1651 -26958.3118 310.0332 -149.5954 -133.5209 311179.2081 2.7108 2.3279 PRESSURE: 48186500 7.0332 399.696 158.361 399.696 77.3318 569.872 158.361 569.872 31.4772 GPRESSURE: 48186500 36.9512 413.48 242.271 357.062 218.781 790.03 134.69 464.911 -75.1668 PRESSAVG: 48186500 -40.8286 18.8149 59.4415 18.8149 27.4735 12.8825 59.4415 12.8825 -9.31452 GPRESSAVG: 48186500 -42.7664 19.7162 58.456 18.1672 30.9334 11.2309 59.294 16.9298 -11.2326 TIMING: 48186500 CPU: 61275.4, 0.00835396/step Wall: 61275.4, 0.00835396/step, 4.20831 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48186500 1891.8305 10297.1578 6831.5374 89.1590 -67725.9901 -583.1134 0.0000 0.0000 21825.5926 -27373.8262 308.4285 -49199.4188 -27204.4623 310.5532 38.6141 60.1886 310049.2054 -7.5566 -7.6885 PRESSURE: 48187000 283.256 163.376 -165.94 163.376 -78.0958 517.443 -165.94 517.443 116.692 GPRESSURE: 48187000 241.325 213.287 -292.367 280.967 -124.589 552.691 -212.002 371.258 243.838 PRESSAVG: 48187000 29.2789 -14.3526 14.1158 -14.3526 -8.28512 75.7819 14.1158 75.7819 6.17965 GPRESSAVG: 48187000 29.1691 -14.1799 13.4121 -13.0594 -8.22486 76.2323 13.3832 73.8361 5.04906 TIMING: 48187000 CPU: 61279.5, 0.0083662/step Wall: 61279.5, 0.0083662/step, 4.21331 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48187000 1898.6537 10480.9654 6801.2857 86.0469 -67659.4808 -654.0321 0.0000 0.0000 21818.5783 -27227.9829 308.3293 -49046.5612 -27060.3029 309.6682 107.2841 120.1914 311095.9206 9.0578 8.6644 PRESSURE: 48187500 151.135 -331.77 -113.758 -331.77 281.464 -349.132 -113.758 -349.132 -169.499 GPRESSURE: 48187500 172.596 -518.421 -5.01565 -280.501 218.538 -332.024 -257.695 -212.279 -69.0223 PRESSAVG: 48187500 -23.3464 -41.0038 -56.4818 -41.0038 61.0107 18.1047 -56.4818 18.1047 -19.7418 GPRESSAVG: 48187500 -23.85 -40.7703 -55.5769 -40.5204 61.1678 18.5705 -57.5752 20.8825 -20.8369 TIMING: 48187500 CPU: 61283.7, 0.00835034/step Wall: 61283.7, 0.00835034/step, 4.20416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48187500 1827.2014 10329.5625 6820.3260 85.5080 -67637.2433 -694.4008 0.0000 0.0000 22077.8473 -27191.1988 311.9932 -49269.0461 -27021.8357 310.2316 87.7002 107.3706 310722.6767 5.9742 5.4937 LDB: ============= START OF LOAD BALANCING ============== 61285.9 LDB: ============== END OF LOAD BALANCING =============== 61285.9 LDB: =============== DONE WITH MIGRATION ================ 61285.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61286.3 LDB: Largest compute 952 load 0.044356 is 14.9% of average load 0.297543 LDB: Average compute 0.010248 is 3.4% of average load 0.297543 LDB: TIME 61286.3 LOAD: AVG 0.297543 MAX 0.32068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61286.3 LOAD: AVG 0.297543 MAX 0.32068 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61286.3 LOAD: AVG 0.297543 MAX 0.312866 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61286.3 LDB: =============== DONE WITH MIGRATION ================ 61286.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48188000 -78.917 155.221 -101.619 155.221 -450.881 94.1463 -101.619 94.1463 66.0155 GPRESSURE: 48188000 -85.176 -16.7721 -91.657 -25.5439 -411.309 30.8661 27.1541 -24.4164 53.5147 PRESSAVG: 48188000 10.2982 -44.2175 -61.2373 -44.2175 -16.6914 29.1014 -61.2373 29.1014 3.87828 GPRESSAVG: 48188000 11.2824 -43.7847 -62.6124 -45.7855 -17.6402 29.2997 -60.8449 27.428 5.56365 TIMING: 48188000 CPU: 61287.9, 0.00840705/step Wall: 61287.9, 0.00840705/step, 4.23155 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48188000 1902.4687 10419.2641 6766.6374 75.1308 -67657.1082 -625.3911 0.0000 0.0000 22010.9885 -27108.0098 311.0484 -49118.9983 -26943.7711 309.8901 -154.5941 -147.6569 310401.1698 -0.8383 -0.2647 PRESSURE: 48188500 90.783 356.557 68.0079 356.557 424.375 -175.767 68.0079 -175.767 113.292 GPRESSURE: 48188500 256.213 195.889 59.0455 228.159 268.892 -123.204 50.1887 -77.6549 125.772 PRESSAVG: 48188500 -47.5807 -46.4752 4.23884 -46.4752 24.3724 -21.1482 4.23884 -21.1482 -14.884 GPRESSAVG: 48188500 -45.23 -46.9374 3.75923 -45.6042 23.5006 -22.1421 5.42609 -21.3463 -13.6709 TIMING: 48188500 CPU: 61292.1, 0.00836692/step Wall: 61292.1, 0.00836692/step, 4.21019 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48188500 1890.4322 10253.6707 6804.5280 81.8252 -67596.3021 -598.2679 0.0000 0.0000 22018.4825 -27145.6314 311.1543 -49164.1139 -26974.2806 310.3680 209.4832 216.9587 311494.7149 -12.6975 -11.8001 PRESSURE: 48189000 -163.28 -143.053 380.42 -143.053 129.424 -80.5902 380.42 -80.5902 -298.497 GPRESSURE: 48189000 -9.60815 -295.4 390.805 -77.1568 16.7743 55.2382 266.248 -137.746 -198.144 PRESSAVG: 48189000 -44.3578 -57.4663 -22.8073 -57.4663 57.6086 -66.5959 -22.8073 -66.5959 -13.9765 GPRESSAVG: 48189000 -42.8735 -56.4214 -18.9744 -58.249 56.0992 -66.3903 -23.5967 -68.561 -13.6239 TIMING: 48189000 CPU: 61296.3, 0.00840001/step Wall: 61296.3, 0.00840002/step, 4.22567 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48189000 1857.8034 10466.4549 6779.3810 63.7901 -67518.1331 -710.6274 0.0000 0.0000 22087.6235 -26973.7076 312.1314 -49061.3312 -26795.2790 312.3868 -110.7842 -63.6592 312268.3606 -0.2419 -0.1327 LDB: ============= START OF LOAD BALANCING ============== 61299.4 LDB: ============== END OF LOAD BALANCING =============== 61299.4 LDB: =============== DONE WITH MIGRATION ================ 61299.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61299.7 LDB: Largest compute 952 load 0.043942 is 14.8% of average load 0.296111 LDB: Average compute 0.010174 is 3.4% of average load 0.296111 LDB: TIME 61299.7 LOAD: AVG 0.296111 MAX 0.326899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61299.7 LOAD: AVG 0.296111 MAX 0.326899 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61299.7 LOAD: AVG 0.296111 MAX 0.312172 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61299.7 LDB: =============== DONE WITH MIGRATION ================ 61299.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48189500 104.266 74.5239 183.265 74.5239 877.123 135.508 183.265 135.508 -131.011 GPRESSURE: 48189500 137.174 116.668 -23.0469 -21.5572 791.725 -113.698 395.823 318.488 -0.683104 PRESSAVG: 48189500 -54.2207 -50.398 42.2159 -50.398 -14.0586 -27.2074 42.2159 -27.2074 -13.9723 GPRESSAVG: 48189500 -53.9721 -48.7449 42.0587 -49.272 -12.6142 -25.3897 41.7937 -25.4872 -13.4819 TIMING: 48189500 CPU: 61300.5, 0.00838564/step Wall: 61300.5, 0.00838564/step, 4.21728 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48189500 1871.7044 10406.8632 6856.1238 89.2100 -67749.5303 -527.4919 0.0000 0.0000 21927.6045 -27125.5163 309.8701 -49053.1208 -26951.5113 310.1175 283.4593 309.4055 312099.9132 -27.4172 -26.6894 WRITING COORDINATES TO DCD FILE AT STEP 48190000 WRITING COORDINATES TO RESTART FILE AT STEP 48190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48190000 128.977 78.5076 -284.297 78.5076 177.903 -181.574 -284.297 -181.574 -378.549 GPRESSURE: 48190000 139.9 329.838 -252.988 50.1529 232.056 -159.48 -254.345 -102.52 -374.334 PRESSAVG: 48190000 38.2016 -31.6492 96.1417 -31.6492 102.806 -27.1479 96.1417 -27.1479 -3.43587 GPRESSAVG: 48190000 36.4771 -32.8049 96.5901 -28.7953 103.353 -27.8268 96.016 -28.9586 -4.68549 TIMING: 48190000 CPU: 61304.7, 0.00837468/step Wall: 61304.7, 0.00837467/step, 4.2106 hours remaining, 3852.328125 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: 48190000 1850.8540 10379.7702 6806.0438 79.2922 -67215.6883 -872.3739 0.0000 0.0000 21924.8442 -27047.2578 309.8310 -48972.1020 -26881.7304 311.5062 -23.8896 -0.7926 311346.0751 45.8571 45.0481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48190000 PRESSURE: 48190500 -387.628 120.275 29.9212 120.275 -409.126 -94.4978 29.9212 -94.4978 382.147 GPRESSURE: 48190500 -385.965 61.6214 143.952 149.105 -209.001 -171.217 -93.7244 107.528 186.534 PRESSAVG: 48190500 -6.4486 -36.0322 -40.3259 -36.0322 -32.4468 -54.479 -40.3259 -54.479 -14.6718 GPRESSAVG: 48190500 -6.32367 -34.4626 -39.6997 -37.622 -29.7173 -51.6363 -38.4309 -56.8701 -17.273 TIMING: 48190500 CPU: 61308.9, 0.00843175/step Wall: 61308.9, 0.00843175/step, 4.23813 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48190500 1869.1639 10468.2718 6885.1221 73.4192 -67499.8493 -771.4151 0.0000 0.0000 21916.2439 -27059.0437 309.7095 -48975.2875 -26894.7370 310.5458 -138.2020 -136.1441 311631.9150 -17.8557 -17.7713 LDB: ============= START OF LOAD BALANCING ============== 61312.8 LDB: ============== END OF LOAD BALANCING =============== 61312.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61312.8 LDB: ============= START OF LOAD BALANCING ============== 61313.1 LDB: Largest compute 952 load 0.046468 is 15.7% of average load 0.296691 LDB: Average compute 0.010188 is 3.4% of average load 0.296691 LDB: TIME 61313.1 LOAD: AVG 0.296691 MAX 0.317309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61313.1 LOAD: AVG 0.296691 MAX 0.317309 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61313.1 LOAD: AVG 0.296691 MAX 0.312638 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61313.1 LDB: =============== DONE WITH MIGRATION ================ 61313.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48191000 -248.552 252.574 -356.893 252.574 -684.356 124.546 -356.893 124.546 -315.712 GPRESSURE: 48191000 -394.488 169.439 -203.154 89.223 -484.967 126.822 -350.398 74.798 -263.058 PRESSAVG: 48191000 -10.2217 -27.2235 41.7044 -27.2235 -11.618 -54.1161 41.7044 -54.1161 -33.8223 GPRESSAVG: 48191000 -10.1428 -28.2432 42.4488 -27.042 -12.352 -54.643 40.6961 -52.2886 -33.9148 TIMING: 48191000 CPU: 61313.1, 0.00836649/step Wall: 61313.1, 0.00836649/step, 4.20416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48191000 1918.0283 10399.7560 6852.7603 80.6294 -67672.7417 -669.9293 0.0000 0.0000 22005.7360 -27085.7610 310.9742 -49091.4970 -26909.1102 310.6741 -416.2068 -380.8379 310938.6651 -18.5540 -18.8032 PRESSURE: 48191500 -277.53 -39.0535 -32.7774 -39.0535 20.5292 69.4035 -32.7774 69.4035 -731.21 GPRESSURE: 48191500 -289.05 -73.1361 24.4432 -151.278 -113.986 168.533 -192.158 61.4015 -568.756 PRESSAVG: 48191500 47.9407 5.65383 73.0574 5.65383 20.6582 0.434418 73.0574 0.434418 3.61503 GPRESSAVG: 48191500 46.1873 5.75683 72.8627 7.7013 20.6526 2.14194 71.7968 -1.0711 5.71072 TIMING: 48191500 CPU: 61317.2, 0.00833335/step Wall: 61317.2, 0.00833335/step, 4.18635 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48191500 1860.7862 10279.8834 6823.1001 79.4069 -67502.9598 -760.3465 0.0000 0.0000 22001.1339 -27218.9958 310.9091 -49220.1297 -27046.2548 310.7570 -329.4035 -323.9308 311252.4043 24.0713 24.1835 PRESSURE: 48192000 -157.376 202.101 81.2437 202.101 -255.931 -180.864 81.2437 -180.864 93.8883 GPRESSURE: 48192000 -151.222 134.584 308.722 77.9381 -279.428 -36.4292 23.5972 -96.8239 202.101 PRESSAVG: 48192000 -9.35785 65.4475 91.2511 65.4475 20.2285 65.1713 91.2511 65.1713 -4.08891 GPRESSAVG: 48192000 -9.7829 64.7405 88.7043 65.1624 21.793 65.631 90.9107 64.5584 -2.92659 TIMING: 48192000 CPU: 61321.4, 0.00834579/step Wall: 61321.4, 0.00834579/step, 4.19144 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48192000 1866.7484 10399.5533 6809.5581 84.5220 -67326.3877 -702.8702 0.0000 0.0000 22098.7356 -26770.1405 312.2884 -48868.8760 -26593.0324 310.6918 -106.4731 -76.1830 311537.8967 2.2606 3.0278 LDB: ============= START OF LOAD BALANCING ============== 61326.1 LDB: ============== END OF LOAD BALANCING =============== 61326.1 LDB: =============== DONE WITH MIGRATION ================ 61326.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61326.5 LDB: Largest compute 952 load 0.042818 is 14.4% of average load 0.298337 LDB: Average compute 0.010236 is 3.4% of average load 0.298337 LDB: TIME 61326.5 LOAD: AVG 0.298337 MAX 0.317822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61326.5 LOAD: AVG 0.298337 MAX 0.317822 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61326.5 LOAD: AVG 0.298337 MAX 0.314531 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61326.5 LDB: =============== DONE WITH MIGRATION ================ 61326.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48192500 -614.375 41.2017 141.467 41.2017 -195.633 -196.249 141.467 -196.249 -57.3155 GPRESSURE: 48192500 -378.394 132.415 -19.0499 197.975 -227.292 -235.533 166.353 -244.686 -222.742 PRESSAVG: 48192500 -20.8524 -2.48516 35.5663 -2.48516 -9.84088 18.7656 35.5663 18.7656 -5.75235 GPRESSAVG: 48192500 -20.5374 -0.128624 36.382 -2.35106 -11.1781 18.6432 35.3239 19.2411 -5.31069 TIMING: 48192500 CPU: 61325.6, 0.00834762/step Wall: 61325.6, 0.00834762/step, 4.1912 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48192500 1821.1445 10410.2304 6796.1637 75.3262 -67593.3041 -705.6709 0.0000 0.0000 22069.5559 -27126.5542 311.8760 -49196.1101 -26966.1346 311.8147 -289.1078 -276.1429 310733.9081 -12.1485 -12.3420 PRESSURE: 48193000 -9.35342 111.683 -7.29419 111.683 342.756 47.2195 -7.29419 47.2195 471.205 GPRESSURE: 48193000 -86.6649 359.969 -7.41659 -38.746 332.085 86.9018 25.6036 -8.90102 580.223 PRESSAVG: 48193000 -63.7125 6.41622 -50.8183 6.41622 22.1876 -14.0721 -50.8183 -14.0721 2.04723 GPRESSAVG: 48193000 -64.1399 6.10905 -50.7795 6.00756 24.2227 -13.7178 -52.1737 -13.7148 1.25112 TIMING: 48193000 CPU: 61329.8, 0.00838123/step Wall: 61329.8, 0.00838123/step, 4.20691 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48193000 1877.4108 10353.7236 6812.9683 86.2537 -67712.5338 -590.5112 0.0000 0.0000 21770.4302 -27402.2583 307.6489 -49172.6885 -27229.8135 308.8302 268.2025 275.2142 310455.8597 -13.1592 -12.8887 PRESSURE: 48193500 -5.03671 281.709 179.92 281.709 238.452 211.021 179.92 211.021 398.128 GPRESSURE: 48193500 -16.807 233.67 14.6553 178.301 216.075 143.064 237.338 47.6357 467.659 PRESSAVG: 48193500 -4.45351 56.9147 49.2219 56.9147 16.3617 30.4799 49.2219 30.4799 -9.639 GPRESSAVG: 48193500 -4.11888 54.0277 48.5303 58.1556 15.0817 31.713 48.8756 28.9153 -9.5054 TIMING: 48193500 CPU: 61334, 0.00837586/step Wall: 61334, 0.00837586/step, 4.20305 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48193500 1825.2306 10315.9421 6779.0659 84.9451 -67450.2998 -827.4274 0.0000 0.0000 22084.2657 -27188.2779 312.0839 -49272.5436 -27015.4054 310.5597 210.5141 222.3091 311871.1073 0.7564 0.4858 LDB: ============= START OF LOAD BALANCING ============== 61339.6 LDB: ============== END OF LOAD BALANCING =============== 61339.6 LDB: =============== DONE WITH MIGRATION ================ 61339.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61339.9 LDB: Largest compute 952 load 0.044303 is 14.9% of average load 0.296974 LDB: Average compute 0.010206 is 3.4% of average load 0.296974 LDB: TIME 61339.9 LOAD: AVG 0.296974 MAX 0.3221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61339.9 LOAD: AVG 0.296974 MAX 0.3221 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61339.9 LOAD: AVG 0.296974 MAX 0.313043 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61339.9 LDB: =============== DONE WITH MIGRATION ================ 61339.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48194000 -50.791 -165.168 300.4 -165.168 45.3331 -112.673 300.4 -112.673 -275.935 GPRESSURE: 48194000 57.205 14.3172 316.593 -44.3311 141.608 115.496 190.969 13.3939 -397.235 PRESSAVG: 48194000 80.5663 13.7469 22.0261 13.7469 -77.7918 25.6575 22.0261 25.6575 -2.18896 GPRESSAVG: 48194000 81.3448 13.8329 22.6498 12.0078 -78.6269 26.4566 21.4413 28.0752 -1.41999 TIMING: 48194000 CPU: 61338.2, 0.00842548/step Wall: 61338.2, 0.00842548/step, 4.22678 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48194000 1852.4164 10398.4187 6862.8999 82.7876 -67602.1025 -759.3575 0.0000 0.0000 21980.8625 -27184.0750 310.6227 -49164.9375 -27014.8838 310.6657 -93.7976 -66.1406 311165.6200 0.1952 0.4326 PRESSURE: 48194500 733.561 -9.23329 115.53 -9.23329 819.371 -362.705 115.53 -362.705 1007.86 GPRESSURE: 48194500 784.278 313.502 -43.1146 46.4269 849.748 -264.529 48.446 -399.094 966.734 PRESSAVG: 48194500 64.871 15.6176 5.85569 15.6176 -57.0899 -33.0246 5.85569 -33.0246 16.2153 GPRESSAVG: 48194500 65.8238 14.2038 2.57588 17.8988 -57.1964 -32.3113 9.08158 -34.6025 15.0148 TIMING: 48194500 CPU: 61342.4, 0.00835444/step Wall: 61342.4, 0.00835444/step, 4.18998 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48194500 1843.8964 10362.1541 6826.5894 71.1566 -67560.7158 -560.2372 0.0000 0.0000 22052.5557 -26964.6009 311.6358 -49017.1566 -26799.1818 310.8817 853.5976 866.9199 311430.6693 7.9988 7.8808 WRITING COORDINATES TO DCD FILE AT STEP 48195000 WRITING COORDINATES TO RESTART FILE AT STEP 48195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48195000 760.763 -145.887 54.2579 -145.887 45.9049 136.998 54.2579 136.998 353.964 GPRESSURE: 48195000 627.452 -174.319 -9.01326 -54.4702 102.204 133.122 71.4447 -86.8299 447.042 PRESSAVG: 48195000 34.6835 2.58438 21.4715 2.58438 -3.25475 -20.8279 21.4715 -20.8279 18.5415 GPRESSAVG: 48195000 32.8806 4.1416 23.1126 0.470562 -1.58288 -20.632 20.2645 -19.2756 18.8613 TIMING: 48195000 CPU: 61346.5, 0.00837333/step Wall: 61346.5, 0.00837333/step, 4.1983 hours remaining, 3852.328125 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: 48195000 1899.4381 10400.3227 6776.2087 80.1663 -67722.0132 -498.1878 0.0000 0.0000 21920.1274 -27143.9377 309.7644 -49064.0651 -26970.0644 310.9586 386.8773 392.2325 311614.0949 16.6567 16.7197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48195000 PRESSURE: 48195500 237.993 36.0252 -158.073 36.0252 -116.95 -119.658 -158.073 -119.658 -380.828 GPRESSURE: 48195500 217.776 -99.7484 6.2273 161.659 89.8646 -68.0698 -139.818 -96.4504 -431.196 PRESSAVG: 48195500 46.0276 34.5864 13.1961 34.5864 -19.4759 29.4587 13.1961 29.4587 -16.6426 GPRESSAVG: 48195500 46.8951 34.6737 13.1289 33.628 -19.0479 29.9177 13.5569 29.3305 -17.1346 TIMING: 48195500 CPU: 61350.7, 0.00834861/step Wall: 61350.7, 0.00834861/step, 4.18474 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48195500 1889.0673 10312.8447 6862.2800 71.9661 -67514.3243 -709.7736 0.0000 0.0000 22071.5799 -27016.3599 311.9046 -49087.9398 -26841.8829 311.8006 -86.5951 -41.1851 311488.5681 3.3030 3.5709 LDB: ============= START OF LOAD BALANCING ============== 61353 LDB: ============== END OF LOAD BALANCING =============== 61353 LDB: =============== DONE WITH MIGRATION ================ 61353 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61353.3 LDB: Largest compute 952 load 0.044734 is 15.1% of average load 0.296946 LDB: Average compute 0.010200 is 3.4% of average load 0.296946 LDB: TIME 61353.3 LOAD: AVG 0.296946 MAX 0.317432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61353.3 LOAD: AVG 0.296946 MAX 0.317432 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61353.3 LOAD: AVG 0.296946 MAX 0.312287 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61353.3 LDB: =============== DONE WITH MIGRATION ================ 61353.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48196000 390.725 159.959 -264.259 159.959 275.529 129.516 -264.259 129.516 567.28 GPRESSURE: 48196000 544.064 16.1882 -122.796 -53.7576 240.854 194.268 -91.5906 -60.3904 497.328 PRESSAVG: 48196000 36.6743 26.395 28.2477 26.395 -49.1187 58.392 28.2477 58.392 -6.6234 GPRESSAVG: 48196000 37.2714 25.6304 29.5185 28.128 -48.5732 56.3334 27.0645 58.1119 -9.72676 TIMING: 48196000 CPU: 61354.9, 0.0083563/step Wall: 61354.9, 0.0083563/step, 4.18744 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48196000 1861.7056 10317.5791 6846.5477 87.7473 -67721.1856 -560.7576 0.0000 0.0000 21919.1259 -27249.2375 309.7502 -49168.3634 -27084.9603 311.1799 411.1783 427.4156 310926.7813 -6.3559 -7.0095 PRESSURE: 48196500 -907.748 -6.28143 -252.414 -6.28143 -424.195 356.526 -252.414 356.526 374.703 GPRESSURE: 48196500 -969.098 34.9718 -81.1747 -202.73 -163.157 231.772 -246.327 402.525 262.839 PRESSAVG: 48196500 -18.9829 34.4778 26.5335 34.4778 47.8742 -6.04196 26.5335 -6.04196 -11.9106 GPRESSAVG: 48196500 -18.3399 36.6572 26.4996 33.2815 48.0666 -4.09398 26.4946 -5.11602 -9.5834 TIMING: 48196500 CPU: 61359.1, 0.00839092/step Wall: 61359.1, 0.00839092/step, 4.20362 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48196500 1839.9848 10368.6039 6873.2947 93.7646 -67518.9451 -723.4416 0.0000 0.0000 21710.7057 -27356.0331 306.8049 -49066.7387 -27178.7708 310.0121 -319.0800 -289.8055 312067.6522 5.6602 6.7144 PRESSURE: 48197000 -669.897 -206.812 -326.763 -206.812 -366.852 73.1386 -326.763 73.1386 -364.64 GPRESSURE: 48197000 -580.621 -145.498 -317.207 -316.651 -368.073 5.37392 -304.135 33.5604 -463.537 PRESSAVG: 48197000 44.4212 -7.6398 -3.66994 -7.6398 1.47781 69.7036 -3.66994 69.7036 -12.8212 GPRESSAVG: 48197000 43.7188 -6.99152 -3.90367 -8.24345 2.0007 67.6871 -2.45891 70.2364 -12.8794 TIMING: 48197000 CPU: 61363.3, 0.00831407/step Wall: 61363.3, 0.00831407/step, 4.16396 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48197000 1912.9002 10370.4227 6915.0666 92.0670 -67469.8162 -840.3937 0.0000 0.0000 22003.7479 -27016.0053 310.9461 -49019.7532 -26839.4395 310.2337 -467.1299 -470.7437 311835.7625 11.0259 10.9467 LDB: ============= START OF LOAD BALANCING ============== 61366.3 LDB: ============== END OF LOAD BALANCING =============== 61366.3 LDB: =============== DONE WITH MIGRATION ================ 61366.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61366.7 LDB: Largest compute 952 load 0.045356 is 15.2% of average load 0.298504 LDB: Average compute 0.010237 is 3.4% of average load 0.298504 LDB: TIME 61366.7 LOAD: AVG 0.298504 MAX 0.315394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61366.7 LOAD: AVG 0.298504 MAX 0.315394 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61366.7 LOAD: AVG 0.298504 MAX 0.31461 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61366.7 LDB: =============== DONE WITH MIGRATION ================ 61366.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48197500 -460.059 -217.697 222.617 -217.697 600.087 -65.8567 222.617 -65.8567 -20.8636 GPRESSURE: 48197500 -441.77 -190.78 115.449 -354.676 549.318 51.7471 194.791 -22.6193 99.8099 PRESSAVG: 48197500 19.4821 46.7743 14.1084 46.7743 -1.77542 67.3068 14.1084 67.3068 -3.56301 GPRESSAVG: 48197500 21.2324 47.7469 14.5987 48.3186 -3.2089 68.9735 12.3892 67.5388 -3.16066 TIMING: 48197500 CPU: 61367.4, 0.00838466/step Wall: 61367.4, 0.00838466/step, 4.19815 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48197500 1866.7294 10289.4426 6858.5000 88.8281 -67642.0633 -589.3036 0.0000 0.0000 22180.2304 -26947.6365 313.4400 -49127.8669 -26776.0010 312.0339 39.7216 69.1192 310626.0781 4.7146 4.9543 PRESSURE: 48198000 -307.45 191.713 448.696 191.713 11.1641 -286.204 448.696 -286.204 -393.838 GPRESSURE: 48198000 -121.837 202.817 508.138 125.092 -109.562 -186.643 322.319 -341.66 -421.988 PRESSAVG: 48198000 -7.07742 3.32011 24.1313 3.32011 21.9107 4.16929 24.1313 4.16929 -12.4995 GPRESSAVG: 48198000 -6.55017 3.90389 25.2014 1.83026 21.9592 4.96333 24.3382 3.5013 -12.5629 TIMING: 48198000 CPU: 61371.6, 0.00835251/step Wall: 61371.6, 0.00835251/step, 4.1809 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48198000 1921.8904 10359.6282 6846.9730 82.7882 -67401.1585 -747.1014 0.0000 0.0000 22003.6125 -26933.3676 310.9442 -48936.9801 -26772.8894 311.3260 -230.0411 -217.7956 310868.2281 0.7779 0.9487 PRESSURE: 48198500 682.929 77.1559 -263.682 77.1559 51.4431 292.249 -263.682 292.249 -33.3627 GPRESSURE: 48198500 671.759 -35.6124 -310.756 -66.6782 164.935 189.074 -84.2546 96.9979 -39.6643 PRESSAVG: 48198500 8.74794 -25.889 -49.1931 -25.889 0.609839 18.6934 -49.1931 18.6934 -14.3763 GPRESSAVG: 48198500 7.78195 -26.5594 -48.3786 -25.9338 1.96816 18.1373 -47.6338 20.0036 -13.4826 TIMING: 48198500 CPU: 61375.8, 0.00837863/step Wall: 61375.8, 0.00837862/step, 4.1928 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48198500 1843.7219 10281.5429 6881.8814 81.4083 -67641.3673 -693.0346 0.0000 0.0000 22080.2105 -27165.6370 312.0266 -49245.8475 -27000.1945 311.2564 233.6697 265.6766 310612.2284 -1.6728 -1.2442 LDB: ============= START OF LOAD BALANCING ============== 61379.7 LDB: ============== END OF LOAD BALANCING =============== 61379.7 LDB: =============== DONE WITH MIGRATION ================ 61379.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61380.1 LDB: Largest compute 952 load 0.042935 is 14.4% of average load 0.297646 LDB: Average compute 0.010223 is 3.4% of average load 0.297646 LDB: TIME 61380.1 LOAD: AVG 0.297646 MAX 0.319501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61380.1 LOAD: AVG 0.297646 MAX 0.319501 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61380.1 LOAD: AVG 0.297646 MAX 0.313352 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61380.1 LDB: =============== DONE WITH MIGRATION ================ 61380.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48199000 -16.6061 13.4073 313.426 13.4073 62.1102 -58.5393 313.426 -58.5393 -675.511 GPRESSURE: 48199000 -160.353 16.9598 152.616 27.1048 125.436 -56.9743 272.257 -2.15732 -522.753 PRESSAVG: 48199000 -1.28261 -82.0748 32.179 -82.0748 9.74984 23.7694 32.179 23.7694 15.1688 GPRESSAVG: 48199000 -2.25068 -80.6032 32.0312 -81.1903 7.50668 24.192 29.806 21.3354 15.127 TIMING: 48199000 CPU: 61380, 0.00842517/step Wall: 61380, 0.00842517/step, 4.21493 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48199000 1874.5774 10394.1555 6834.7769 86.4343 -67787.6562 -614.3961 0.0000 0.0000 22095.4231 -27116.6850 312.2416 -49212.1081 -26948.4160 310.5851 -210.0024 -185.8901 310391.9458 7.8787 6.7943 PRESSURE: 48199500 86.7486 276.261 -270.386 276.261 -325.12 -73.7908 -270.386 -73.7908 -68.8367 GPRESSURE: 48199500 -49.2842 138.784 -230.395 265.144 -184.765 -51.6796 -37.4514 50.3225 -89.7817 PRESSAVG: 48199500 96.5225 -80.1168 23.3139 -80.1168 -78.6171 29.8232 23.3139 29.8232 -20.9983 GPRESSAVG: 48199500 96.4127 -81.0207 22.488 -81.7632 -78.6332 28.5184 25.2282 31.2985 -19.0401 TIMING: 48199500 CPU: 61384.2, 0.00838294/step Wall: 61384.2, 0.00838294/step, 4.19263 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48199500 1863.1323 10391.2593 6864.1860 79.4825 -67794.7691 -716.4379 0.0000 0.0000 22010.2852 -27302.8617 311.0385 -49313.1469 -27130.1303 310.2123 -102.4027 -107.9435 310185.9831 -1.0310 -0.4202 WRITING COORDINATES TO DCD FILE AT STEP 48200000 WRITING COORDINATES TO RESTART FILE AT STEP 48200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48200000 661.57 -275.073 -18.2374 -275.073 17.7362 146.571 -18.2374 146.571 -511.109 GPRESSURE: 48200000 580.094 -130.69 140.208 -435.783 10.02 160.731 -75.7109 10.6956 -313.452 PRESSAVG: 48200000 45.0309 -28.9712 84.6599 -28.9712 -65.587 57.5201 84.6599 57.5201 36.7385 GPRESSAVG: 48200000 44.3294 -28.3429 84.1553 -26.6874 -64.7763 58.9127 83.4746 55.8233 38.4487 TIMING: 48200000 CPU: 61388.4, 0.0083974/step Wall: 61388.4, 0.0083974/step, 4.1987 hours remaining, 3852.328125 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: 48200000 1845.4458 10451.3722 6866.1488 90.0047 -67870.1449 -636.9481 0.0000 0.0000 22048.1036 -27206.0179 311.5729 -49254.1215 -27017.3389 310.1278 56.0657 92.2206 309373.9896 5.3942 6.0006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48200000 LDB: ============= START OF LOAD BALANCING ============== 61393.2 LDB: ============== END OF LOAD BALANCING =============== 61393.2 LDB: =============== DONE WITH MIGRATION ================ 61393.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61393.5 LDB: Largest compute 952 load 0.044285 is 14.8% of average load 0.298688 LDB: Average compute 0.010257 is 3.4% of average load 0.298688 LDB: TIME 61393.5 LOAD: AVG 0.298688 MAX 0.319239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61393.5 LOAD: AVG 0.298688 MAX 0.319239 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61393.5 LOAD: AVG 0.298688 MAX 0.313905 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61393.5 LDB: =============== DONE WITH MIGRATION ================ 61393.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48200500 -125.705 -195.993 574.693 -195.993 -489.397 -35.6522 574.693 -35.6522 40.491 GPRESSURE: 48200500 -91.1273 -86.3119 428.219 -176.962 -491.604 -75.0952 375.294 -156.271 20.2229 PRESSAVG: 48200500 -7.12173 -26.118 20.9762 -26.118 -55.1062 52.2313 20.9762 52.2313 25.9917 GPRESSAVG: 48200500 -7.19927 -26.4581 21.5841 -27.6284 -55.3786 52.6695 21.5695 52.5478 25.5622 TIMING: 48200500 CPU: 61392.7, 0.00847534/step Wall: 61392.7, 0.00847534/step, 4.23649 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48200500 1921.6166 10363.8145 6841.1803 77.3771 -67642.3200 -784.0142 0.0000 0.0000 21957.0067 -27265.3389 310.2855 -49222.3457 -27084.4831 310.2249 -191.5369 -187.5028 308801.0137 -12.0788 -12.3385 PRESSURE: 48201000 772.656 -149.523 -98.0883 -149.523 -160.134 304.211 -98.0883 304.211 -606.405 GPRESSURE: 48201000 633.413 -128.83 122.963 -92.2489 -146.036 318.462 -209.013 347.207 -467.998 PRESSAVG: 48201000 50.3574 -29.9728 -15.141 -29.9728 -51.2027 39.3855 -15.141 39.3855 -8.93089 GPRESSAVG: 48201000 50.3934 -29.7624 -13.0847 -30.8041 -49.3193 40.0841 -16.953 39.1493 -7.65183 TIMING: 48201000 CPU: 61396.9, 0.0084485/step Wall: 61396.9, 0.0084485/step, 4.2219 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48201000 1892.5487 10350.7370 6817.5481 77.5787 -67854.9255 -578.4822 0.0000 0.0000 21980.9553 -27314.0400 310.6240 -49294.9953 -27140.1917 309.7661 2.0389 6.4596 310422.7992 -3.2587 -2.1926 PRESSURE: 48201500 -634.645 -23.5691 68.157 -23.5691 -355.794 263.431 68.157 263.431 -953.669 GPRESSURE: 48201500 -567.134 56.2142 98.4539 110.824 -327.978 221.838 -8.81736 282.384 -907.307 PRESSAVG: 48201500 59.8652 -78.6828 -6.63024 -78.6828 -61.8501 -9.55088 -6.63024 -9.55088 -32.4147 GPRESSAVG: 48201500 60.2391 -78.5796 -9.25088 -77.4322 -63.9165 -10.0425 -6.75008 -8.42038 -32.9181 TIMING: 48201500 CPU: 61401.1, 0.00840523/step Wall: 61401.1, 0.00840523/step, 4.19911 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48201500 1902.2474 10415.3149 6820.5257 79.3128 -67580.4368 -759.3939 0.0000 0.0000 21926.1992 -27196.2307 309.8502 -49122.4300 -27024.3522 309.7855 -648.0359 -600.8064 310498.5182 -11.4665 -12.1985 LDB: ============= START OF LOAD BALANCING ============== 61406.7 LDB: ============== END OF LOAD BALANCING =============== 61406.7 LDB: =============== DONE WITH MIGRATION ================ 61406.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61407 LDB: Largest compute 952 load 0.043697 is 14.7% of average load 0.297957 LDB: Average compute 0.010223 is 3.4% of average load 0.297957 LDB: TIME 61407 LOAD: AVG 0.297957 MAX 0.324745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61407 LOAD: AVG 0.297957 MAX 0.324745 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61407 LOAD: AVG 0.297957 MAX 0.314219 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61407 LDB: =============== DONE WITH MIGRATION ================ 61407 Info: useSync: 1 useProxySync: 0 PRESSURE: 48202000 -302.466 291.127 -283.752 291.127 -260.568 -68.7186 -283.752 -68.7186 -792.575 GPRESSURE: 48202000 -472.678 239.796 -338.878 246.383 -156.419 -107.592 -28.763 -33.9066 -613.086 PRESSAVG: 48202000 13.0804 -53.322 6.46199 -53.322 9.65592 25.0353 6.46199 25.0353 6.29055 GPRESSAVG: 48202000 13.7712 -53.5389 6.97541 -55.9488 8.38833 24.9566 6.10137 22.0447 5.95775 TIMING: 48202000 CPU: 61405.3, 0.00841841/step Wall: 61405.3, 0.00841841/step, 4.20453 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48202000 1924.4781 10354.3524 6908.8386 80.9601 -67725.7863 -628.6733 0.0000 0.0000 22061.7280 -27024.1024 311.7654 -49085.8305 -26855.2810 310.5463 -451.8696 -414.0610 310502.8756 9.6756 9.3724 PRESSURE: 48202500 -241.489 1.57647 523.198 1.57647 -616.785 -645.609 523.198 -645.609 20.9965 GPRESSURE: 48202500 -277.34 -42.0791 417.598 -36.5211 -509.993 -613.074 379.848 -497.807 59.5086 PRESSAVG: 48202500 42.4373 30.4954 12.6483 30.4954 -51.9145 -35.82 12.6483 -35.82 -17.4393 GPRESSAVG: 48202500 42.8881 29.8119 13.8643 31.2265 -51.3986 -34.3863 13.8134 -33.9709 -19.079 TIMING: 48202500 CPU: 61409.5, 0.00838467/step Wall: 61409.5, 0.00838467/step, 4.18651 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48202500 1825.6169 10391.9461 6842.5815 77.6419 -67383.0704 -847.4926 0.0000 0.0000 21966.7010 -27126.0757 310.4225 -49092.7767 -26947.9303 311.1375 -279.0923 -242.6080 311444.6092 -8.9721 -9.1965 PRESSURE: 48203000 -674.134 -130.318 -125.176 -130.318 -718.195 -82.8667 -125.176 -82.8667 -177.91 GPRESSURE: 48203000 -496.718 -198.909 -174.338 -132.02 -613.396 -75.4087 -131.855 69.8473 -313.684 PRESSAVG: 48203000 -25.6876 -39.7924 -3.55291 -39.7924 -24.7465 -1.2854 -3.55291 -1.2854 1.91118 GPRESSAVG: 48203000 -26.8113 -38.946 -3.49431 -39.7021 -23.2999 -2.51371 -2.67263 -2.78445 2.67308 TIMING: 48203000 CPU: 61413.7, 0.00848448/step Wall: 61413.7, 0.00848448/step, 4.23517 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48203000 1817.5450 10418.6354 6838.0835 84.4955 -67599.1888 -629.2892 0.0000 0.0000 22191.3429 -26878.3757 313.5971 -49069.7187 -26695.1179 311.7119 -523.4128 -474.5994 309570.1379 -16.1743 -15.8127 PRESSURE: 48203500 -650.144 452.776 276.047 452.776 -691.338 195.206 276.047 195.206 -53.2519 GPRESSURE: 48203500 -632.118 332.967 167.99 522.729 -613.201 213.483 268.669 184.496 -71.6638 PRESSAVG: 48203500 -28.5417 -40.715 -18.4877 -40.715 0.90676 -55.9467 -18.4877 -55.9467 -15.6694 GPRESSAVG: 48203500 -29.0296 -42.9374 -18.4681 -41.3395 0.431182 -56.1361 -16.2707 -52.9284 -13.7211 TIMING: 48203500 CPU: 61417.9, 0.00843364/step Wall: 61417.9, 0.00843364/step, 4.20862 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48203500 1827.0816 10460.5063 6882.9085 86.6886 -67898.2963 -472.2931 0.0000 0.0000 21742.2271 -27371.1773 307.2504 -49113.4045 -27203.2461 310.1884 -464.9112 -438.9944 312421.4178 -14.4348 -14.1065 LDB: ============= START OF LOAD BALANCING ============== 61420.2 LDB: ============== END OF LOAD BALANCING =============== 61420.2 LDB: =============== DONE WITH MIGRATION ================ 61420.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61420.5 LDB: Largest compute 754 load 0.042720 is 14.4% of average load 0.297556 LDB: Average compute 0.010193 is 3.4% of average load 0.297556 LDB: TIME 61420.5 LOAD: AVG 0.297556 MAX 0.325107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61420.5 LOAD: AVG 0.297556 MAX 0.325107 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61420.5 LOAD: AVG 0.297556 MAX 0.31358 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61420.5 LDB: =============== DONE WITH MIGRATION ================ 61420.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48204000 212.1 -72.7493 58.973 -72.7493 -108.193 -122.733 58.973 -122.733 133.603 GPRESSURE: 48204000 224.935 -171.508 -102.281 29.5433 82.9174 -56.1959 108.186 -313.314 -18.7723 PRESSAVG: 48204000 -5.46235 -3.22923 35.8499 -3.22923 0.609425 -37.8856 35.8499 -37.8856 29.6502 GPRESSAVG: 48204000 -4.88109 -3.37552 35.2741 -3.04248 0.51873 -37.0322 33.5768 -39.7091 27.4304 TIMING: 48204000 CPU: 61422.1, 0.00838203/step Wall: 61422.1, 0.00838203/step, 4.1817 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48204000 1872.0106 10419.4467 6874.0683 81.2727 -67888.4376 -408.8511 0.0000 0.0000 21852.8417 -27197.6487 308.8135 -49050.4903 -27027.6148 309.0861 79.1702 96.3600 310572.1833 8.2658 7.6894 PRESSURE: 48204500 -192.39 221.073 301.089 221.073 -219.193 -253.375 301.089 -253.375 11.8057 GPRESSURE: 48204500 -273.748 322.892 445.294 323.855 -207.36 -356.144 122.399 -252.16 142.485 PRESSAVG: 48204500 -45.0942 54.0229 -12.0152 54.0229 20.7461 -1.45257 -12.0152 -1.45257 -11.0551 GPRESSAVG: 48204500 -45.7652 56.3974 -9.22105 52.2411 21.0076 -4.55105 -13.1062 -1.82428 -10.8763 TIMING: 48204500 CPU: 61426.3, 0.00835138/step Wall: 61426.3, 0.00835139/step, 4.16525 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48204500 1907.8758 10314.0464 6839.3654 85.7772 -67394.8629 -787.7711 0.0000 0.0000 21820.5352 -27215.0340 308.3570 -49035.5692 -27050.6738 310.5172 -133.2592 -112.8746 311178.9952 -11.8011 -11.8780 WRITING COORDINATES TO DCD FILE AT STEP 48205000 WRITING COORDINATES TO RESTART FILE AT STEP 48205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48205000 -1.93754 152.992 -49.7526 152.992 -281.641 -99.7772 -49.7526 -99.7772 -535.91 GPRESSURE: 48205000 -95.1639 116.892 -5.32919 -44.3991 -339.414 -201.314 -142.717 118.971 -284.156 PRESSAVG: 48205000 -37.931 35.5296 -3.99998 35.5296 60.2026 -53.4082 -3.99998 -53.4082 4.33833 GPRESSAVG: 48205000 -40.9214 34.0118 -5.0898 36.7703 63.7851 -52.2251 -3.8025 -52.0271 3.03538 TIMING: 48205000 CPU: 61430.5, 0.0084054/step Wall: 61430.5, 0.0084054/step, 4.19102 hours remaining, 3852.328125 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: 48205000 1881.9939 10413.7872 6893.8431 81.7373 -67903.5902 -575.3453 0.0000 0.0000 21973.9367 -27233.6374 310.5248 -49207.5741 -27063.3523 310.2480 -273.1628 -239.5782 310054.1760 8.8700 8.6330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48205000 LDB: ============= START OF LOAD BALANCING ============== 61433.6 LDB: ============== END OF LOAD BALANCING =============== 61433.6 LDB: =============== DONE WITH MIGRATION ================ 61433.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61433.9 LDB: Largest compute 952 load 0.041840 is 14.0% of average load 0.298574 LDB: Average compute 0.010275 is 3.4% of average load 0.298574 LDB: TIME 61433.9 LOAD: AVG 0.298574 MAX 0.323285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61433.9 LOAD: AVG 0.298574 MAX 0.323285 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61433.9 LOAD: AVG 0.298574 MAX 0.314742 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61433.9 LDB: =============== DONE WITH MIGRATION ================ 61433.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48205500 838.605 437.883 -67.6956 437.883 428.96 -544.784 -67.6956 -544.784 879.262 GPRESSURE: 48205500 718.719 510.387 -5.89407 308.347 463.468 -610.171 -187.31 -452.077 960.179 PRESSAVG: 48205500 41.8898 6.90866 4.93291 6.90866 -37.3709 -34.4816 4.93291 -34.4816 -21.1556 GPRESSAVG: 48205500 41.9405 7.90658 6.62591 6.83888 -35.9697 -34.5983 3.9307 -35.9583 -20.8433 TIMING: 48205500 CPU: 61434.7, 0.00844573/step Wall: 61434.7, 0.00844573/step, 4.20996 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48205500 1848.1301 10386.7474 6926.4112 82.0006 -68077.3413 -487.4992 0.0000 0.0000 21721.9434 -27599.6078 306.9638 -49321.5513 -27427.9370 309.3343 715.6089 714.1220 307707.0635 -5.5456 -4.9575 PRESSURE: 48206000 388.023 66.1612 576.684 66.1612 342.795 -2.53888 576.684 -2.53888 -392.201 GPRESSURE: 48206000 399.658 77.5613 458.363 -48.5244 295.216 -76.6615 517.442 -116.957 -293.699 PRESSAVG: 48206000 22.5689 106.177 28.6612 106.177 -6.57182 -41.0963 28.6612 -41.0963 -2.38052 GPRESSAVG: 48206000 21.8204 103.86 27.0907 106.076 -7.9996 -41.6864 30.7096 -41.4775 0.186562 TIMING: 48206000 CPU: 61439, 0.00846074/step Wall: 61439, 0.00846074/step, 4.21627 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48206000 1843.5196 10273.0871 6825.0045 87.6039 -67798.6636 -548.4183 0.0000 0.0000 21999.5892 -27318.2777 310.8873 -49317.8669 -27140.1251 309.8033 112.8724 133.7249 310835.4762 4.5389 4.6691 PRESSURE: 48206500 -364.215 181.631 -208.011 181.631 -214.721 377.979 -208.011 377.979 16.942 GPRESSURE: 48206500 -202.925 146.785 -234.177 239.985 -243.287 441.569 -323.339 275.581 -63.6266 PRESSAVG: 48206500 14.4334 78.4036 24.9287 78.4036 -1.05317 36.0909 24.9287 36.0909 22.7998 GPRESSAVG: 48206500 16.3407 76.34 24.7716 76.8593 -2.22636 32.5459 24.1978 38.37 22.1915 TIMING: 48206500 CPU: 61443.2, 0.00840466/step Wall: 61443.2, 0.00840466/step, 4.18715 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48206500 1866.9158 10295.0852 6894.2936 86.2584 -67483.2273 -881.3733 0.0000 0.0000 21933.0149 -27289.0327 309.9465 -49222.0476 -27125.9643 309.4069 -187.3316 -169.9461 310050.2787 12.0600 12.1020 LDB: ============= START OF LOAD BALANCING ============== 61447.1 LDB: ============== END OF LOAD BALANCING =============== 61447.1 LDB: =============== DONE WITH MIGRATION ================ 61447.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61447.4 LDB: Largest compute 952 load 0.044396 is 14.9% of average load 0.297938 LDB: Average compute 0.010231 is 3.4% of average load 0.297938 LDB: TIME 61447.4 LOAD: AVG 0.297938 MAX 0.318362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61447.4 LOAD: AVG 0.297938 MAX 0.318362 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61447.4 LOAD: AVG 0.297938 MAX 0.313588 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61447.4 LDB: =============== DONE WITH MIGRATION ================ 61447.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48207000 -79.176 221.907 -145.514 221.907 -165.852 44.2514 -145.514 44.2514 257.58 GPRESSURE: 48207000 -62.182 332.44 -159.263 166.106 -122.274 25.7917 -233.107 -8.4463 233.342 PRESSAVG: 48207000 16.9413 8.64519 -10.7392 8.64519 -20.7349 54.3087 -10.7392 54.3087 -5.84 GPRESSAVG: 48207000 15.5743 9.36049 -8.84491 12.4036 -20.6035 54.648 -12.0218 55.7928 -6.89204 TIMING: 48207000 CPU: 61447.4, 0.00842794/step Wall: 61447.4, 0.00842794/step, 4.19758 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48207000 1903.8574 10327.5298 6910.9111 84.9519 -67791.8339 -684.8937 0.0000 0.0000 21726.2113 -27523.2661 307.0241 -49249.4775 -27356.6358 309.3287 4.1843 16.2953 310358.5584 -3.2112 -3.9737 PRESSURE: 48207500 -324.439 -345.937 -45.4404 -345.937 -301.492 -40.3577 -45.4404 -40.3577 159.883 GPRESSURE: 48207500 -144.014 -272.745 8.02297 -236.531 -330.25 -15.6796 77.7888 45.2541 62.8077 PRESSAVG: 48207500 0.443128 -15.3445 -19.9006 -15.3445 -56.458 -46.8492 -19.9006 -46.8492 17.2342 GPRESSAVG: 48207500 0.087133 -14.9358 -20.327 -14.6886 -56.9318 -47.6364 -18.5735 -47.2625 16.354 TIMING: 48207500 CPU: 61451.6, 0.00840633/step Wall: 61451.6, 0.00840633/step, 4.18565 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48207500 1903.3209 10339.7545 6866.5295 85.4421 -67927.2592 -401.6903 0.0000 0.0000 21876.6956 -27257.2068 309.1506 -49133.9024 -27084.2815 309.1513 -155.3494 -137.1521 312576.9670 -12.9269 -13.4969 PRESSURE: 48208000 171.979 -301.355 -228.257 -301.355 402.413 117.618 -228.257 117.618 121.099 GPRESSURE: 48208000 127.207 -176.887 -96.7119 -469.37 458.229 223.654 -364.021 14.1198 144.131 PRESSAVG: 48208000 -45.7111 -50.8405 -53.0806 -50.8405 11.2637 -16.7694 -53.0806 -16.7694 13.0412 GPRESSAVG: 48208000 -46.6377 -48.4939 -52.3667 -51.4011 11.6956 -14.7637 -53.6214 -14.811 13.1831 TIMING: 48208000 CPU: 61455.7, 0.00833525/step Wall: 61455.7, 0.00833525/step, 4.1491 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48208000 1854.7246 10306.8607 6865.3518 75.4511 -67758.0551 -751.0664 0.0000 0.0000 21904.3602 -27502.3731 309.5416 -49406.7333 -27324.0229 309.6605 231.8305 243.1889 310463.3210 -7.1354 -7.2530 LDB: ============= START OF LOAD BALANCING ============== 61460.5 LDB: ============== END OF LOAD BALANCING =============== 61460.5 LDB: =============== DONE WITH MIGRATION ================ 61460.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61460.8 LDB: Largest compute 952 load 0.045337 is 15.3% of average load 0.296999 LDB: Average compute 0.010225 is 3.4% of average load 0.296999 LDB: TIME 61460.8 LOAD: AVG 0.296999 MAX 0.320845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61460.8 LOAD: AVG 0.296999 MAX 0.320845 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61460.8 LOAD: AVG 0.296999 MAX 0.313236 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61460.9 LDB: =============== DONE WITH MIGRATION ================ 61460.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48208500 293.211 7.66806 5.33088 7.66806 82.0995 -12.0356 5.33088 -12.0356 -98.3697 GPRESSURE: 48208500 486.165 -94.2634 99.9798 88.3937 31.955 36.4658 18.0843 -33.8947 -171.286 PRESSAVG: 48208500 -66.9296 -10.2844 -42.2379 -10.2844 18.4137 43.5813 -42.2379 43.5813 9.68021 GPRESSAVG: 48208500 -65.1114 -10.573 -42.7625 -9.50255 17.6912 43.8159 -42.3768 41.766 8.37976 TIMING: 48208500 CPU: 61460, 0.00841733/step Wall: 61460, 0.00841733/step, 4.18879 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48208500 1846.8621 10433.7288 6775.9089 89.9881 -67530.2219 -841.9812 0.0000 0.0000 22008.5454 -27217.1696 311.0139 -49225.7150 -27051.7066 308.8791 92.3137 115.6112 311430.5845 -12.9452 -13.0135 PRESSURE: 48209000 54.9043 66.1416 -6.23301 66.1416 -24.2331 246.971 -6.23301 246.971 -736.096 GPRESSURE: 48209000 63.4097 63.8411 -96.7018 -29.5758 -158.913 292.579 91.9582 142.893 -586.084 PRESSAVG: 48209000 19.969 7.12713 -7.37052 7.12713 9.63775 47.5206 -7.37052 47.5206 -4.26396 GPRESSAVG: 48209000 19.9448 7.33747 -8.03977 7.76326 10.92 45.5352 -8.56213 46.8922 -5.77468 TIMING: 48209000 CPU: 61464.2, 0.00839585/step Wall: 61464.2, 0.00839585/step, 4.17693 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48209000 1845.4515 10293.7939 6874.9118 76.0553 -67835.5987 -616.3777 0.0000 0.0000 21830.8850 -27530.8788 308.5033 -49361.7638 -27353.1345 309.6593 -235.1415 -227.1959 311228.7980 8.4476 8.3634 PRESSURE: 48209500 -264.274 484.673 -237.378 484.673 6.68936 -436.254 -237.378 -436.254 -127.183 GPRESSURE: 48209500 -182.479 339.867 -108.906 216.536 -54.5746 -311.124 -244.175 -410.505 -127.448 PRESSAVG: 48209500 -15.4642 37.5601 -29.9765 37.5601 51.2859 -0.122321 -29.9765 -0.122321 -28.8653 GPRESSAVG: 48209500 -15.7496 37.309 -30.2599 37.5782 51.4747 1.47529 -30.3825 -2.31583 -28.0321 TIMING: 48209500 CPU: 61468.3, 0.0083615/step Wall: 61468.3, 0.0083615/step, 4.15869 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48209500 1871.8442 10276.3703 6873.4998 75.7542 -67529.7452 -699.6190 0.0000 0.0000 22009.6472 -27122.2486 311.0294 -49131.8957 -26950.8067 309.8866 -128.2559 -121.5005 311374.3008 2.3188 2.5643 LDB: ============= START OF LOAD BALANCING ============== 61473.9 LDB: ============== END OF LOAD BALANCING =============== 61473.9 LDB: =============== DONE WITH MIGRATION ================ 61473.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61474.3 LDB: Largest compute 952 load 0.042063 is 14.1% of average load 0.297650 LDB: Average compute 0.010241 is 3.4% of average load 0.297650 LDB: TIME 61474.3 LOAD: AVG 0.29765 MAX 0.322276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61474.3 LOAD: AVG 0.29765 MAX 0.322276 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61474.3 LOAD: AVG 0.29765 MAX 0.313729 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61474.3 LDB: =============== DONE WITH MIGRATION ================ 61474.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48210000 WRITING COORDINATES TO RESTART FILE AT STEP 48210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48210000 -247.123 60.1506 118.33 60.1506 446.383 292.854 118.33 292.854 247.861 GPRESSURE: 48210000 -202.883 -111.898 235.906 124.175 343.101 260.202 61.8297 198.374 239.818 PRESSAVG: 48210000 -56.7573 12.7115 43.2998 12.7115 96.9449 2.32126 43.2998 2.32126 1.35955 GPRESSAVG: 48210000 -57.2 13.728 44.4734 12.0805 96.9214 2.58644 41.8491 1.8528 2.16867 TIMING: 48210000 CPU: 61472.6, 0.00843658/step Wall: 61472.6, 0.00843658/step, 4.19486 hours remaining, 3852.328125 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: 48210000 1878.1945 10334.6005 6858.8309 77.1275 -67701.7674 -699.1074 0.0000 0.0000 21886.2521 -27365.8694 309.2857 -49252.1215 -27197.5963 310.1500 149.0405 126.6786 309987.5703 13.8491 13.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48210000 PRESSURE: 48210500 -651.453 289.606 267.754 289.606 -377.551 160.34 267.754 160.34 40.3516 GPRESSURE: 48210500 -624.345 213.675 218.356 102.82 -410.154 112.01 354.152 -84.8315 61.9083 PRESSAVG: 48210500 -44.8604 8.62712 -13.835 8.62712 15.4293 -43.961 -13.835 -43.961 26.2367 GPRESSAVG: 48210500 -45.4695 8.38704 -14.3233 10.4369 14.9193 -45.2077 -15.7462 -42.012 26.5409 TIMING: 48210500 CPU: 61476.8, 0.00840518/step Wall: 61476.8, 0.00840518/step, 4.17808 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48210500 1864.8935 10349.1666 6877.7003 78.0482 -67782.9113 -717.4575 0.0000 0.0000 21861.7732 -27468.7870 308.9398 -49330.5602 -27289.5731 309.2758 -329.5507 -324.1970 311180.3206 -1.0648 -1.3364 PRESSURE: 48211000 153.377 -187.753 108.455 -187.753 281.507 83.3967 108.455 83.3967 66.0331 GPRESSURE: 48211000 117.247 14.5417 -49.0442 -405.585 286.857 196.247 199.77 358.577 136.528 PRESSAVG: 48211000 -7.60041 9.12854 73.0153 9.12854 -8.77622 9.55077 73.0153 9.55077 9.97456 GPRESSAVG: 48211000 -8.92189 8.2392 71.0837 10.6786 -7.21473 9.22753 75.0114 9.75371 11.1565 TIMING: 48211000 CPU: 61481, 0.00842312/step Wall: 61481, 0.00842312/step, 4.18582 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48211000 1852.5213 10307.8659 6862.9778 87.0787 -67680.2577 -694.3199 0.0000 0.0000 21974.9665 -27289.1674 310.5393 -49264.1339 -27112.8450 309.3777 166.9724 180.2103 309365.2875 -2.1340 -1.6600 PRESSURE: 48211500 39.4381 148.255 253.594 148.255 -368.98 259.678 253.594 259.678 -670.411 GPRESSURE: 48211500 3.598 165.341 186.182 131.816 -384.3 342.863 84.3456 223.07 -626.164 PRESSAVG: 48211500 4.46776 15.9287 -5.07996 15.9287 7.15718 -5.08912 -5.07996 -5.08912 30.0852 GPRESSAVG: 48211500 5.50213 16.142 -2.9972 14.8143 7.69015 -6.27081 -5.70468 -4.83117 31.0125 TIMING: 48211500 CPU: 61485.2, 0.00846696/step Wall: 61485.2, 0.00846696/step, 4.20643 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48211500 1880.9376 10207.0546 6881.3992 84.9774 -67932.3350 -613.3675 0.0000 0.0000 21942.5386 -27548.7950 310.0811 -49491.3336 -27375.1619 309.5029 -333.3174 -335.6219 310872.3446 13.9034 14.7349 LDB: ============= START OF LOAD BALANCING ============== 61487.4 LDB: ============== END OF LOAD BALANCING =============== 61487.4 LDB: =============== DONE WITH MIGRATION ================ 61487.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61487.8 LDB: Largest compute 2936 load 0.041283 is 13.9% of average load 0.297733 LDB: Average compute 0.010208 is 3.4% of average load 0.297733 LDB: TIME 61487.8 LOAD: AVG 0.297733 MAX 0.325365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61487.8 LOAD: AVG 0.297733 MAX 0.325365 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61487.8 LOAD: AVG 0.297733 MAX 0.31394 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61487.8 LDB: =============== DONE WITH MIGRATION ================ 61487.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48212000 612.975 -44.7705 116.983 -44.7705 -121.696 -192.001 116.983 -192.001 391.631 GPRESSURE: 48212000 622.599 -184.619 46.3583 -167.63 -44.7359 -61.2621 89.9498 -131.519 354.491 PRESSAVG: 48212000 -18.4793 39.4533 13.2649 39.4533 -32.512 22.7794 13.2649 22.7794 11.4785 GPRESSAVG: 48212000 -18.2139 41.3153 11.6118 36.9784 -31.7141 23.7467 13.2409 23.4789 11.5638 TIMING: 48212000 CPU: 61489.4, 0.00848583/step Wall: 61489.4, 0.00848583/step, 4.21463 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48212000 1847.8664 10395.8132 6822.7364 92.7561 -67580.1697 -644.8378 0.0000 0.0000 21770.7581 -27295.0773 307.6536 -49065.8355 -27124.0291 309.3645 294.3034 310.7848 310884.8870 -13.1709 -12.7881 PRESSURE: 48212500 -360.523 482.7 114.196 482.7 27.664 -228.347 114.196 -228.347 -54.7352 GPRESSURE: 48212500 -259.975 251.317 224.92 447.341 -99.6591 -405.943 163.4 -209.804 -24.3134 PRESSAVG: 48212500 21.706 -7.83832 16.1658 -7.83832 27.5319 -48.758 16.1658 -48.758 25.0642 GPRESSAVG: 48212500 21.2558 -9.19216 15.0569 -7.69013 28.3181 -48.9878 16.1372 -52.1203 23.5723 TIMING: 48212500 CPU: 61493.7, 0.00845991/step Wall: 61493.7, 0.00845991/step, 4.20058 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48212500 1811.1603 10284.0049 6839.5060 81.4352 -67822.7341 -629.2238 0.0000 0.0000 21795.2331 -27640.6186 307.9994 -49435.8516 -27476.8844 308.1672 -129.1982 -127.9826 311793.0703 24.7674 24.3821 PRESSURE: 48213000 -309.09 110.538 -408.268 110.538 190.987 -228.319 -408.268 -228.319 -227.5 GPRESSURE: 48213000 -220.478 44.1715 -378.109 -187.863 116.459 -90.2416 -383.366 -345.309 -283.721 PRESSAVG: 48213000 -31.0223 46.6185 -12.7755 46.6185 -11.734 -51.8472 -12.7755 -51.8472 10.1428 GPRESSAVG: 48213000 -31.9317 46.3889 -12.0146 47.1505 -11.9382 -52.2893 -12.3184 -51.4804 9.66829 TIMING: 48213000 CPU: 61497.9, 0.0085167/step Wall: 61497.9, 0.0085167/step, 4.2276 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48213000 1891.6867 10355.8974 6863.8880 88.9416 -67733.9876 -847.5938 0.0000 0.0000 21842.9713 -27538.1965 308.6741 -49381.1678 -27371.6841 307.7891 -115.2008 -129.2465 311239.1817 -10.8712 -11.4005 LDB: ============= START OF LOAD BALANCING ============== 61501 LDB: ============== END OF LOAD BALANCING =============== 61501 LDB: =============== DONE WITH MIGRATION ================ 61501 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61501.4 LDB: Largest compute 952 load 0.038985 is 13.1% of average load 0.297826 LDB: Average compute 0.010221 is 3.4% of average load 0.297826 LDB: TIME 61501.4 LOAD: AVG 0.297826 MAX 0.332551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61501.4 LOAD: AVG 0.297826 MAX 0.332551 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61501.4 LOAD: AVG 0.297826 MAX 0.313491 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61501.4 LDB: =============== DONE WITH MIGRATION ================ 61501.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48213500 517.306 -120.702 -248.349 -120.702 456.063 -92.0796 -248.349 -92.0796 287.945 GPRESSURE: 48213500 381.604 -76.5652 -171.511 -190.602 517.242 -339.383 -27.741 -117.169 372.088 PRESSAVG: 48213500 -70.8699 -27.3648 -1.01428 -27.3648 67.6204 -60.1576 -1.01428 -60.1576 0.269111 GPRESSAVG: 48213500 -71.6895 -28.7013 -0.37967 -28.3507 65.5498 -61.5789 -0.285275 -60.4841 0.215574 TIMING: 48213500 CPU: 61502.2, 0.00848412/step Wall: 61502.2, 0.00848412/step, 4.21024 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48213500 1891.8864 10326.2869 6887.4271 79.4060 -67922.7551 -487.3441 0.0000 0.0000 22053.8213 -27171.2715 311.6537 -49225.0928 -26992.5080 309.8352 420.4379 423.6447 311246.9787 -0.9935 -1.9747 PRESSURE: 48214000 -155.92 -32.6955 -156.73 -32.6955 255.289 211.306 -156.73 211.306 -576.585 GPRESSURE: 48214000 -237.578 -24.916 -132.274 -11.6254 234.468 116.286 61.7459 395.647 -434.95 PRESSAVG: 48214000 -19.5145 42.3357 14.7976 42.3357 -6.87686 -12.8418 14.7976 -12.8418 3.51948 GPRESSAVG: 48214000 -17.7881 43.2519 14.9716 44.4319 -9.60168 -13.6094 13.3497 -14.1556 3.42648 TIMING: 48214000 CPU: 61506.4, 0.00840159/step Wall: 61506.4, 0.00840159/step, 4.16812 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48214000 1845.5856 10338.4600 6869.8837 77.8770 -67767.3575 -587.4081 0.0000 0.0000 21862.1891 -27360.7701 308.9456 -49222.9593 -27190.6532 310.7627 -159.0720 -146.0201 310269.0670 -7.6239 -7.9878 PRESSURE: 48214500 -165.542 -47.9871 175.331 -47.9871 -247.127 -17.2294 175.331 -17.2294 424.228 GPRESSURE: 48214500 -30.961 67.0517 88.6519 126.05 -211.296 117.342 155.625 52.4757 297.192 PRESSAVG: 48214500 78.0266 -5.23128 36.2858 -5.23128 -25.7339 3.8141 36.2858 3.8141 4.56939 GPRESSAVG: 48214500 79.2347 -5.02065 35.1024 -3.94503 -24.3412 3.54682 37.7231 6.00592 3.10015 TIMING: 48214500 CPU: 61510.6, 0.00845134/step Wall: 61510.6, 0.00845134/step, 4.19163 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48214500 1922.8924 10401.6471 6865.9527 85.3622 -68045.7768 -477.2263 0.0000 0.0000 21909.1064 -27338.0423 309.6086 -49247.1488 -27167.4715 310.1346 3.8531 18.3114 310385.9869 18.9540 19.3312 LDB: ============= START OF LOAD BALANCING ============== 61514.5 LDB: ============== END OF LOAD BALANCING =============== 61514.5 LDB: =============== DONE WITH MIGRATION ================ 61514.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61514.9 LDB: Largest compute 2936 load 0.041397 is 13.9% of average load 0.298890 LDB: Average compute 0.010248 is 3.4% of average load 0.298890 LDB: TIME 61514.9 LOAD: AVG 0.29889 MAX 0.320006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61514.9 LOAD: AVG 0.29889 MAX 0.320006 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61514.9 LOAD: AVG 0.29889 MAX 0.313972 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61514.9 LDB: =============== DONE WITH MIGRATION ================ 61514.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48215000 WRITING COORDINATES TO RESTART FILE AT STEP 48215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48215000 148.376 -428.69 -244.883 -428.69 528.289 80.5851 -244.883 80.5851 -672.343 GPRESSURE: 48215000 171.585 -465.696 -260.452 -391.513 389.097 60.5236 40.979 81.194 -461.048 PRESSAVG: 48215000 9.36549 16.0596 -4.31235 16.0596 -28.0256 -40.196 -4.31235 -40.196 17.9528 GPRESSAVG: 48215000 9.64574 14.719 -2.95969 14.541 -27.9613 -38.7209 -5.89987 -39.5862 17.8357 TIMING: 48215000 CPU: 61514.8, 0.00849177/step Wall: 61514.8, 0.00849177/step, 4.2105 hours remaining, 3852.328125 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: 48215000 1902.6421 10218.3421 6886.9650 81.8517 -67823.0052 -675.5805 0.0000 0.0000 22029.4504 -27379.3345 311.3093 -49408.7849 -27202.1655 309.9486 1.4406 33.2111 310897.2310 -0.2358 -0.1600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48215000 PRESSURE: 48215500 491.074 -160.174 325.928 -160.174 -262.422 -167.095 325.928 -167.095 -185.635 GPRESSURE: 48215500 491.186 -3.1744 212.632 -349.331 -165.038 -80.8843 194.539 -297.814 -211.353 PRESSAVG: 48215500 45.9156 -81.7542 -8.67471 -81.7542 -97.2245 -61.935 -8.67471 -61.935 8.154 GPRESSAVG: 48215500 44.8561 -82.2818 -11.8993 -78.6519 -97.7555 -62.6089 -10.1295 -62.3652 9.23526 TIMING: 48215500 CPU: 61519, 0.00839596/step Wall: 61519, 0.00839596/step, 4.16183 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48215500 1781.9637 10388.5720 6892.1033 81.9332 -67798.8382 -512.7281 0.0000 0.0000 21879.6848 -27287.3094 309.1929 -49166.9942 -27123.6523 309.6905 14.3390 38.2653 310425.4239 -14.3850 -14.5547 PRESSURE: 48216000 -209.748 140.705 -394.283 140.705 -59.7559 463.547 -394.283 463.547 -68.8775 GPRESSURE: 48216000 -171.539 225.795 -423.72 54.9488 -162.222 457.865 -263.031 465.769 25.5029 PRESSAVG: 48216000 19.7964 -36.41 -25.0504 -36.41 10.3851 22.2472 -25.0504 22.2472 25.8593 GPRESSAVG: 48216000 19.2045 -38.1863 -25.4175 -36.7493 10.1416 20.1538 -23.7161 22.031 26.0123 TIMING: 48216000 CPU: 61523.3, 0.00843891/step Wall: 61523.3, 0.00843891/step, 4.18195 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48216000 1854.2570 10323.8859 6900.7744 81.0369 -67490.1723 -745.3529 0.0000 0.0000 21680.9191 -27394.6520 306.3840 -49075.5711 -27225.0072 308.9570 -112.7938 -102.7526 311885.9534 18.6803 18.4528 LDB: ============= START OF LOAD BALANCING ============== 61528 LDB: ============== END OF LOAD BALANCING =============== 61528 LDB: =============== DONE WITH MIGRATION ================ 61528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61528.4 LDB: Largest compute 952 load 0.043958 is 14.8% of average load 0.297926 LDB: Average compute 0.010215 is 3.4% of average load 0.297926 LDB: TIME 61528.4 LOAD: AVG 0.297926 MAX 0.316899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61528.4 LOAD: AVG 0.297926 MAX 0.316899 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61528.4 LOAD: AVG 0.297926 MAX 0.314033 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61528.4 LDB: =============== DONE WITH MIGRATION ================ 61528.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48216500 86.5034 -242.648 60.8418 -242.648 237.865 132.402 60.8418 132.402 194.554 GPRESSURE: 48216500 -15.6731 -85.9688 24.9805 -325.476 404.228 164.565 -42.579 117.348 266.741 PRESSAVG: 48216500 23.441 25.1876 9.9301 25.1876 -15.0035 33.0844 9.9301 33.0844 -16.8013 GPRESSAVG: 48216500 25.6728 26.4021 9.5047 25.2183 -15.716 33.0052 9.61218 33.8505 -15.5856 TIMING: 48216500 CPU: 61527.5, 0.00840908/step Wall: 61527.5, 0.00840908/step, 4.166 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48216500 1846.3479 10460.8872 6840.4076 92.3333 -67840.6177 -498.0017 0.0000 0.0000 21771.4032 -27327.2401 307.6627 -49098.6434 -27160.5318 309.6345 172.9741 218.4321 311369.5185 -2.7879 -1.8763 PRESSURE: 48217000 -523.786 -544.623 98.9291 -544.623 -363.866 -9.24273 98.9291 -9.24273 78.6568 GPRESSURE: 48217000 -436.484 -358.167 171.97 -528.615 -414.818 168.042 121.299 -2.67079 25.2134 PRESSAVG: 48217000 93.2708 15.6602 -51.1622 15.6602 -51.0006 19.4623 -51.1622 19.4623 -0.794976 GPRESSAVG: 48217000 94.4669 15.5987 -52.2723 14.61 -49.4935 18.5568 -50.1309 19.4192 -0.860136 TIMING: 48217000 CPU: 61531.7, 0.00847025/step Wall: 61531.7, 0.00847025/step, 4.19513 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48217000 1863.0133 10390.0450 6836.6246 89.2065 -67780.8763 -715.5135 0.0000 0.0000 21977.9423 -27339.5581 310.5814 -49317.5004 -27164.5810 309.5689 -269.6649 -275.3630 312179.5788 13.8251 14.7044 PRESSURE: 48217500 -346.981 -183.133 -59.907 -183.133 -321.005 216.443 -59.907 216.443 479.026 GPRESSURE: 48217500 -210.071 -113.689 59.1979 0.74525 -336.83 212.954 5.20412 52.5383 412.345 PRESSAVG: 48217500 -23.0684 -43.1583 52.8338 -43.1583 -17.2784 -43.489 52.8338 -43.489 18.2854 GPRESSAVG: 48217500 -21.8513 -43.167 53.9553 -42.7293 -16.2868 -43.6623 51.6056 -43.8032 18.379 TIMING: 48217500 CPU: 61535.9, 0.00847497/step Wall: 61535.9, 0.00847497/step, 4.19629 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48217500 1896.5382 10295.0494 6922.5401 75.8646 -67666.6773 -672.8308 0.0000 0.0000 21875.1267 -27274.3891 309.1285 -49149.5157 -27099.1931 309.9038 -62.9867 -44.8519 311252.4743 -7.3538 -6.5863 LDB: ============= START OF LOAD BALANCING ============== 61541.6 LDB: ============== END OF LOAD BALANCING =============== 61541.6 LDB: =============== DONE WITH MIGRATION ================ 61541.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61541.9 LDB: Largest compute 952 load 0.040864 is 13.8% of average load 0.297139 LDB: Average compute 0.010223 is 3.4% of average load 0.297139 LDB: TIME 61541.9 LOAD: AVG 0.297139 MAX 0.3216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61541.9 LOAD: AVG 0.297139 MAX 0.3216 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61541.9 LOAD: AVG 0.297139 MAX 0.311968 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61541.9 LDB: =============== DONE WITH MIGRATION ================ 61541.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48218000 874.989 -297.061 -537.428 -297.061 -206.871 -170.891 -537.428 -170.891 -439.847 GPRESSURE: 48218000 698.805 -263.541 -550.197 -209.236 -84.1928 -42.2762 -221.161 -305.866 -401.405 PRESSAVG: 48218000 2.89394 -6.44889 -30.2444 -6.44889 -30.9841 -65.9243 -30.2444 -65.9243 -6.89044 GPRESSAVG: 48218000 1.71294 -6.8867 -28.651 -8.54043 -29.3661 -64.1295 -30.4255 -65.2465 -7.5853 TIMING: 48218000 CPU: 61540.2, 0.00848412/step Wall: 61540.2, 0.00848413/step, 4.19964 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48218000 1852.6441 10367.4620 6861.4717 72.6558 -67459.6709 -631.4691 0.0000 0.0000 21892.1977 -27044.7089 309.3697 -48936.9065 -26872.4052 310.4192 76.0905 71.0689 311297.2857 -11.6602 -11.7461 PRESSURE: 48218500 375.492 262.859 -241.497 262.859 219.331 -145.916 -241.497 -145.916 8.6646 GPRESSURE: 48218500 361.935 182.018 -233.923 318.074 268.078 -307.415 -238.268 -27.5038 53.2851 PRESSAVG: 48218500 -3.53899 20.6262 14.9585 20.6262 -19.2956 -33.3953 14.9585 -33.3953 -35.5415 GPRESSAVG: 48218500 -4.08423 20.4907 14.7365 20.1515 -20.1956 -31.9328 13.4821 -34.8526 -35.1478 TIMING: 48218500 CPU: 61544.4, 0.00842807/step Wall: 61544.4, 0.00842807/step, 4.17073 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48218500 1930.0028 10487.7789 6897.3271 88.3082 -67818.9070 -606.4617 0.0000 0.0000 22025.3782 -26996.5734 311.2517 -49021.9516 -26840.9145 311.3131 201.1623 227.7662 311330.3888 -19.4587 -19.8092 PRESSURE: 48219000 -187.774 -253.534 247.932 -253.534 -370.703 154.038 247.932 154.038 101.742 GPRESSURE: 48219000 -144.294 -287.894 291.982 -234.304 -267.443 79.9053 312.211 -62.8866 14.7958 PRESSAVG: 48219000 -57.3462 -3.90871 64.4862 -3.90871 -1.57506 -61.2736 64.4862 -61.2736 -14.9325 GPRESSAVG: 48219000 -55.29 -6.98171 65.7524 -2.08707 -1.90612 -62.558 65.1757 -58.5754 -14.6222 TIMING: 48219000 CPU: 61548.6, 0.00839054/step Wall: 61548.6, 0.00839054/step, 4.15099 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48219000 1888.8891 10298.1279 6821.6402 79.5039 -67781.5016 -523.2296 0.0000 0.0000 21913.7274 -27302.8427 309.6739 -49216.5701 -27125.1406 310.5461 -152.2451 -132.3135 310362.4362 -24.6179 -23.9394 PRESSURE: 48219500 140.762 -108.576 -637.949 -108.576 -491.897 -84.1838 -637.949 -84.1838 -194.839 GPRESSURE: 48219500 33.7788 7.73401 -555.249 -144.029 -366.978 24.0174 -507.162 -176.24 -109.97 PRESSAVG: 48219500 14.1578 15.4728 -1.68842 15.4728 -11.3956 21.7478 -1.68842 21.7478 8.08811 GPRESSAVG: 48219500 15.0688 16.1839 -1.70699 14.2067 -11.159 23.1972 -1.12053 22.9259 9.71814 TIMING: 48219500 CPU: 61552.8, 0.00843372/step Wall: 61552.8, 0.00843372/step, 4.17118 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48219500 1910.5299 10331.1424 6864.6252 91.3268 -67664.0588 -651.6592 0.0000 0.0000 21947.3338 -27170.7600 310.1489 -49118.0938 -27007.0395 309.9520 -181.9912 -147.7230 311333.0738 3.6168 4.5426 LDB: ============= START OF LOAD BALANCING ============== 61555 LDB: ============== END OF LOAD BALANCING =============== 61555 LDB: =============== DONE WITH MIGRATION ================ 61555 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61555.4 LDB: Largest compute 754 load 0.040411 is 13.6% of average load 0.296602 LDB: Average compute 0.010201 is 3.4% of average load 0.296602 LDB: TIME 61555.4 LOAD: AVG 0.296602 MAX 0.319959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61555.4 LOAD: AVG 0.296602 MAX 0.319959 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61555.4 LOAD: AVG 0.296602 MAX 0.312577 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61555.4 LDB: =============== DONE WITH MIGRATION ================ 61555.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48220000 WRITING COORDINATES TO RESTART FILE AT STEP 48220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48220000 -24.6735 76.5026 82.2712 76.5026 -21.9535 77.9436 82.2712 77.9436 -80.1919 GPRESSURE: 48220000 -42.7876 -59.5297 97.7063 -87.2325 53.7339 161.752 47.0592 78.0794 -17.3928 PRESSAVG: 48220000 5.98847 47.7294 -91.5372 47.7294 37.7812 9.29397 -91.5372 9.29397 -12.869 GPRESSAVG: 48220000 6.8918 47.5499 -91.1035 47.0179 37.1663 9.84725 -92.0368 8.55101 -12.9056 TIMING: 48220000 CPU: 61557, 0.00841662/step Wall: 61557, 0.00841662/step, 4.16155 hours remaining, 3852.328125 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: 48220000 1832.7646 10453.8823 6839.3546 90.8032 -67755.9808 -558.5863 0.0000 0.0000 21992.1367 -27105.6256 310.7820 -49097.7624 -26939.0646 310.3302 -42.2730 -2.1488 311693.7909 10.3002 10.3842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48220000 PRESSURE: 48220500 54.5006 147.46 -150.829 147.46 -343.403 314.838 -150.829 314.838 -488.692 GPRESSURE: 48220500 -73.1717 68.6278 61.7267 164.481 -178.452 286.141 -90.3639 324.39 -486.828 PRESSAVG: 48220500 44.233 -65.0342 -46.8622 -65.0342 54.5685 81.849 -46.8622 81.849 -7.58577 GPRESSAVG: 48220500 42.6585 -62.9135 -48.3878 -66.0148 54.8241 81.5864 -47.6218 79.8828 -7.38746 TIMING: 48220500 CPU: 61561.2, 0.00841144/step Wall: 61561.2, 0.00841144/step, 4.15782 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48220500 1918.6413 10539.2478 6854.4404 69.1757 -67787.0488 -638.4965 0.0000 0.0000 22069.5672 -26974.4727 311.8762 -49044.0400 -26806.8497 311.2372 -259.1981 -246.1504 311139.5807 30.4052 30.0317 PRESSURE: 48221000 -807.321 -62.1287 306.813 -62.1287 -406.44 -78.23 306.813 -78.23 -48.8425 GPRESSURE: 48221000 -705.658 -69.8824 166.547 133.89 -452.207 -47.1589 72.0144 -81.6515 -88.8776 PRESSAVG: 48221000 -3.13471 -79.8989 -26.4461 -79.8989 20.5858 10.0288 -26.4461 10.0288 29.979 GPRESSAVG: 48221000 -3.31722 -82.8653 -27.2456 -78.6294 22.5739 8.57274 -25.1154 12.5634 28.4324 TIMING: 48221000 CPU: 61565.4, 0.00844469/step Wall: 61565.4, 0.00844469/step, 4.17308 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48221000 1917.2761 10362.4952 6824.0759 82.2119 -67305.2923 -908.8797 0.0000 0.0000 21943.1000 -27085.0129 310.0890 -49028.1129 -26899.5110 311.3272 -420.8679 -415.5809 312157.4245 15.8100 15.8964 LDB: ============= START OF LOAD BALANCING ============== 61568.5 LDB: ============== END OF LOAD BALANCING =============== 61568.5 LDB: =============== DONE WITH MIGRATION ================ 61568.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61568.9 LDB: Largest compute 952 load 0.041507 is 13.9% of average load 0.298289 LDB: Average compute 0.010279 is 3.4% of average load 0.298289 LDB: TIME 61568.9 LOAD: AVG 0.298289 MAX 0.32027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61568.9 LOAD: AVG 0.298289 MAX 0.32027 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61568.9 LOAD: AVG 0.298289 MAX 0.314455 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61568.9 LDB: =============== DONE WITH MIGRATION ================ 61568.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48221500 160.375 -197.163 -113.562 -197.163 -652.846 153.845 -113.562 153.845 314.424 GPRESSURE: 48221500 43.361 -43.0827 -252.197 -239.803 -380.251 149.704 -110.669 244.842 215.277 PRESSAVG: 48221500 -48.8992 -56.7876 36.9521 -56.7876 29.9918 59.4226 36.9521 59.4226 6.16059 GPRESSAVG: 48221500 -47.778 -56.8365 37.0291 -56.5109 31.4359 58.9601 37.375 57.7264 3.7742 TIMING: 48221500 CPU: 61569.7, 0.00846141/step Wall: 61569.7, 0.00846141/step, 4.18017 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48221500 1880.2528 10312.3194 6872.9070 82.5340 -67584.5853 -724.1488 0.0000 0.0000 21950.5498 -27210.1711 310.1943 -49160.7209 -27035.4569 311.1787 -59.3489 -40.5374 311397.5009 -4.2490 -4.1893 PRESSURE: 48222000 -112.595 -399.109 84.0357 -399.109 275.268 -53.7404 84.0357 -53.7404 -68.1142 GPRESSURE: 48222000 -339.693 -338.809 12.7605 -330.061 504.949 -178.745 213.741 -148.691 16.0498 PRESSAVG: 48222000 32.6845 -18.9601 -40.0504 -18.9601 -35.8355 25.0445 -40.0504 25.0445 -18.7022 GPRESSAVG: 48222000 33.6319 -17.7953 -39.023 -16.7768 -34.7651 24.6819 -40.775 25.061 -18.2986 TIMING: 48222000 CPU: 61573.9, 0.0084588/step Wall: 61573.9, 0.0084588/step, 4.17771 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48222000 1875.6774 10276.4796 6811.0044 88.5755 -67973.2508 -479.0230 0.0000 0.0000 21829.6464 -27570.8904 308.4858 -49400.5368 -27395.4081 309.0307 31.5195 60.4352 310578.4358 -7.2844 -6.4772 PRESSURE: 48222500 136.013 39.3766 75.3225 39.3766 -387.125 17.7054 75.3225 17.7054 -34.7629 GPRESSURE: 48222500 115.225 13.8648 89.302 -10.7904 -236.919 -15.5818 25.2826 157.39 -71.662 PRESSAVG: 48222500 -2.33988 -79.861 6.92124 -79.861 2.9791 -45.2858 6.92124 -45.2858 10.3745 GPRESSAVG: 48222500 -2.31192 -78.8319 7.53182 -77.9205 3.17609 -45.9262 7.46608 -45.5201 8.53538 TIMING: 48222500 CPU: 61578.2, 0.00849299/step Wall: 61578.2, 0.00849299/step, 4.19341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48222500 1941.5497 10353.9550 6876.3016 76.0930 -67734.3158 -571.3892 0.0000 0.0000 21875.2708 -27182.5350 309.1305 -49057.8057 -27026.7211 308.7577 -95.2917 -64.4519 311052.7022 3.6712 3.1332 LDB: ============= START OF LOAD BALANCING ============== 61582.1 LDB: ============== END OF LOAD BALANCING =============== 61582.1 LDB: =============== DONE WITH MIGRATION ================ 61582.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61582.4 LDB: Largest compute 952 load 0.043562 is 14.7% of average load 0.296703 LDB: Average compute 0.010216 is 3.4% of average load 0.296703 LDB: TIME 61582.4 LOAD: AVG 0.296703 MAX 0.32099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61582.4 LOAD: AVG 0.296703 MAX 0.32099 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61582.4 LOAD: AVG 0.296703 MAX 0.3128 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61582.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61582.4 PRESSURE: 48223000 586.785 -182.871 -253.828 -182.871 -481.169 -107.694 -253.828 -107.694 -47.1968 GPRESSURE: 48223000 494.75 60.2237 -209.395 -113.433 -250.083 -126.972 -402.709 -102.844 -67.4072 PRESSAVG: 48223000 33.7011 -41.5502 -12.9685 -41.5502 3.81446 -38.2905 -12.9685 -38.2905 -23.124 GPRESSAVG: 48223000 33.8699 -43.2647 -14.1109 -40.1957 3.6135 -38.2402 -13.3065 -38.7369 -22.4045 TIMING: 48223000 CPU: 61582.4, 0.00847104/step Wall: 61582.4, 0.00847104/step, 4.1814 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48223000 1874.2624 10424.4995 6907.7570 81.0969 -67676.0669 -554.7566 0.0000 0.0000 22034.5943 -26908.6134 311.3820 -48943.2077 -26729.9311 311.0855 19.4733 59.0866 311207.9237 4.7972 5.0263 PRESSURE: 48223500 -7.83838 118.383 -73.7366 118.383 -312.334 -201.357 -73.7366 -201.357 237.602 GPRESSURE: 48223500 -113.849 164.283 -71.9723 130.968 -102.968 -103.502 62.94 -101.353 180.425 PRESSAVG: 48223500 1.58088 -52.9087 21.8407 -52.9087 0.0751129 -72.607 21.8407 -72.607 -16.4418 GPRESSAVG: 48223500 1.52067 -52.794 23.324 -53.4724 2.4253 -72.9865 22.4558 -71.2849 -15.7346 TIMING: 48223500 CPU: 61586.6, 0.00837479/step Wall: 61586.6, 0.00837479/step, 4.13273 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48223500 1893.6650 10408.1505 6862.5282 82.0585 -67781.1520 -574.8432 0.0000 0.0000 21954.3827 -27155.2104 310.2485 -49109.5931 -26981.8093 310.9838 -27.5235 -12.1305 312400.1314 -4.9286 -3.9295 PRESSURE: 48224000 19.4331 138.124 -109.146 138.124 -128.94 -169.209 -109.146 -169.209 617.686 GPRESSURE: 48224000 0.630936 8.01383 -152.517 119.108 -15.0195 -158.929 -83.4981 -25.2485 581.445 PRESSAVG: 48224000 -32.0729 47.5168 -1.21502 47.5168 2.78253 43.549 -1.21502 43.549 -7.00643 GPRESSAVG: 48224000 -31.7434 45.997 -2.19302 47.4342 1.42634 42.5821 -1.44053 44.9468 -5.92984 TIMING: 48224000 CPU: 61590.8, 0.00844129/step Wall: 61590.8, 0.00844129/step, 4.16437 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48224000 1901.8731 10364.7568 6860.9818 85.2910 -67875.1777 -560.0790 0.0000 0.0000 21901.7496 -27320.6044 309.5047 -49222.3540 -27142.5764 309.1205 169.3930 189.0189 312293.0015 -12.0989 -12.0823 LDB: ============= START OF LOAD BALANCING ============== 61595.6 LDB: ============== END OF LOAD BALANCING =============== 61595.6 LDB: =============== DONE WITH MIGRATION ================ 61595.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61595.9 LDB: Largest compute 754 load 0.041761 is 14.1% of average load 0.296738 LDB: Average compute 0.010209 is 3.4% of average load 0.296738 LDB: TIME 61595.9 LOAD: AVG 0.296738 MAX 0.318914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61595.9 LOAD: AVG 0.296738 MAX 0.318914 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61595.9 LOAD: AVG 0.296738 MAX 0.312747 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61595.9 LDB: =============== DONE WITH MIGRATION ================ 61595.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48224500 61.9389 292.173 -40.6666 292.173 909.83 290.944 -40.6666 290.944 -60.819 GPRESSURE: 48224500 126.503 35.655 35.4975 338.279 909.004 202.99 57.8984 270.767 -61.3222 PRESSAVG: 48224500 19.2112 -2.43908 -50.3091 -2.43908 -15.7888 17.3666 -50.3091 17.3666 -34.39 GPRESSAVG: 48224500 20.4248 -1.90299 -50.7249 -3.40242 -16.0906 18.403 -49.4836 14.5238 -34.2217 TIMING: 48224500 CPU: 61595, 0.00843076/step Wall: 61595, 0.00843076/step, 4.158 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48224500 1820.0031 10349.3905 6865.4103 93.9536 -68034.5852 -263.0005 0.0000 0.0000 21885.6784 -27283.1499 309.2776 -49168.8282 -27116.3787 309.3469 303.6500 324.7283 310368.2817 -10.3225 -9.9625 WRITING COORDINATES TO DCD FILE AT STEP 48225000 WRITING COORDINATES TO RESTART FILE AT STEP 48225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48225000 202.567 204.077 88.6304 204.077 -1.98255 -206.037 88.6304 -206.037 -43.0417 GPRESSURE: 48225000 187.407 130.77 62.8365 45.7389 -55.7385 -155.082 24.668 -62.7488 11.98 PRESSAVG: 48225000 -13.7772 43.606 -10.2232 43.606 20.2181 35.1987 -10.2232 35.1987 3.88771 GPRESSAVG: 48225000 -14.2241 43.3177 -10.9487 41.0473 20.662 33.9625 -9.49658 36.6684 2.91601 TIMING: 48225000 CPU: 61599.2, 0.00841427/step Wall: 61599.2, 0.00841427/step, 4.1487 hours remaining, 3852.328125 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: 48225000 1806.0972 10218.7458 6861.3184 83.7859 -67350.5417 -815.7827 0.0000 0.0000 21835.6944 -27360.6828 308.5712 -49196.3772 -27193.7070 308.4225 52.5143 47.8829 311406.0006 3.4429 3.1180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48225000 PRESSURE: 48225500 -200.884 -0.00913853 -113.49 -0.00913848 161.664 183.08 -113.49 183.08 756.627 GPRESSURE: 48225500 -180.77 78.5415 -80.7973 -71.2433 264.449 2.83498 75.989 208.107 675.959 PRESSAVG: 48225500 -16.5239 27.9723 -75.8185 27.9723 38.1184 11.2331 -75.8185 11.2331 -5.23977 GPRESSAVG: 48225500 -15.7158 29.3375 -74.7889 28.8974 40.1453 11.3998 -76.0846 12.6057 -6.16494 TIMING: 48225500 CPU: 61603.5, 0.00861822/step Wall: 61603.5, 0.00861822/step, 4.24807 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48225500 1821.3501 10302.8715 6814.8655 96.4000 -67614.2998 -626.3701 0.0000 0.0000 21710.4454 -27494.7373 306.8013 -49205.1826 -27329.7532 308.5482 239.1358 253.2127 311147.6486 5.4516 6.0882 LDB: ============= START OF LOAD BALANCING ============== 61609.2 LDB: ============== END OF LOAD BALANCING =============== 61609.2 LDB: =============== DONE WITH MIGRATION ================ 61609.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61609.5 LDB: Largest compute 952 load 0.041433 is 13.9% of average load 0.297968 LDB: Average compute 0.010228 is 3.4% of average load 0.297968 LDB: TIME 61609.5 LOAD: AVG 0.297968 MAX 0.319681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61609.5 LOAD: AVG 0.297968 MAX 0.319681 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61609.5 LOAD: AVG 0.297968 MAX 0.313829 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61609.5 LDB: =============== DONE WITH MIGRATION ================ 61609.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48226000 359.499 -74.0067 -171.924 -74.0067 62.4544 -590.194 -171.924 -590.194 449.099 GPRESSURE: 48226000 412.294 -187.932 -416.673 -157.328 128.874 -529.975 -105.57 -570.696 385.159 PRESSAVG: 48226000 30.3298 -59.5382 -50.8401 -59.5382 -46.4882 -11.4731 -50.8401 -11.4731 10.5929 GPRESSAVG: 48226000 31.1302 -59.7534 -51.2417 -61.3204 -45.8042 -11.955 -52.8154 -10.7335 11.7203 TIMING: 48226000 CPU: 61607.8, 0.00849778/step Wall: 61607.8, 0.00849778/step, 4.18752 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48226000 1835.5953 10351.4173 6893.5192 92.5113 -67616.0288 -664.4047 0.0000 0.0000 21970.3827 -27137.0076 310.4746 -49107.3903 -26951.0694 309.8907 290.3507 308.7758 310855.8185 -1.8551 -0.9846 PRESSURE: 48226500 -707.156 257.337 -156.39 257.337 -544.371 -172.012 -156.39 -172.012 356.028 GPRESSURE: 48226500 -603.936 268.257 -139.033 329.45 -399.566 -76.1745 -59.1698 -146.429 167.622 PRESSAVG: 48226500 -35.3893 28.3067 -16.9711 28.3067 17.6427 -2.10965 -16.9711 -2.10965 21.5858 GPRESSAVG: 48226500 -36.2038 30.0943 -16.0425 29.7165 17.5364 -1.06245 -17.8558 -3.93488 20.2786 TIMING: 48226500 CPU: 61612, 0.00842078/step Wall: 61612, 0.00842077/step, 4.1484 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48226500 1911.0579 10289.9426 6826.9376 81.0132 -67677.5820 -662.5133 0.0000 0.0000 21901.1889 -27329.9552 309.4968 -49231.1441 -27162.7556 310.0171 -298.4997 -278.6265 310671.3876 1.2797 0.5371 PRESSURE: 48227000 -358.067 4.40946 -173.05 4.40946 -316.054 -189.89 -173.05 -189.89 -355.636 GPRESSURE: 48227000 -349.585 87.2453 -87.5264 -16.9095 -337.843 -6.93943 -172.069 -96.8299 -327.227 PRESSAVG: 48227000 14.7674 -10.85 32.0547 -10.85 -0.565033 -77.3811 32.0547 -77.3811 5.7218 GPRESSAVG: 48227000 14.5275 -8.51273 31.0832 -10.1208 0.147785 -76.3522 34.8372 -77.309 6.47411 TIMING: 48227000 CPU: 61616.2, 0.00841361/step Wall: 61616.2, 0.00841362/step, 4.14371 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48227000 1899.3672 10272.9350 6850.1832 79.2389 -67411.3994 -896.7284 0.0000 0.0000 21813.6854 -27392.7181 308.2602 -49206.4034 -27218.7816 309.6237 -343.2525 -338.2185 311180.9840 6.6414 7.0498 PRESSURE: 48227500 -150.452 -408.231 32.0798 -408.231 83.8177 -16.7037 32.0798 -16.7037 289.939 GPRESSURE: 48227500 4.92009 -498.334 44.4735 -386.569 -106.393 82.1813 145.018 -175.584 313.934 PRESSAVG: 48227500 -2.80672 28.8104 -68.9229 28.8104 -18.7561 -40.7446 -68.9229 -40.7446 -14.0604 GPRESSAVG: 48227500 -3.77572 28.0999 -69.3837 28.866 -19.7057 -41.3152 -69.8904 -40.6207 -14.202 TIMING: 48227500 CPU: 61620.4, 0.00844825/step Wall: 61620.4, 0.00844825/step, 4.15959 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48227500 1849.4201 10338.4816 6844.0313 85.2432 -67999.9755 -470.4438 0.0000 0.0000 21827.5247 -27525.7184 308.4558 -49353.2431 -27357.0465 309.5253 74.4347 70.8204 311534.8047 -11.8744 -12.5611 LDB: ============= START OF LOAD BALANCING ============== 61622.7 LDB: ============== END OF LOAD BALANCING =============== 61622.7 LDB: =============== DONE WITH MIGRATION ================ 61622.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61623 LDB: Largest compute 952 load 0.043236 is 14.6% of average load 0.296820 LDB: Average compute 0.010207 is 3.4% of average load 0.296820 LDB: TIME 61623 LOAD: AVG 0.29682 MAX 0.320291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61623 LOAD: AVG 0.29682 MAX 0.320291 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61623 LOAD: AVG 0.29682 MAX 0.3125 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61623 LDB: =============== DONE WITH MIGRATION ================ 61623 Info: useSync: 1 useProxySync: 0 PRESSURE: 48228000 170.258 -153.566 -125.932 -153.566 412.885 626.809 -125.932 626.809 -100.106 GPRESSURE: 48228000 276.654 74.5537 -192.814 -36.2897 477.657 517.96 -9.00117 568.342 -144.685 PRESSAVG: 48228000 17.0863 5.78223 -38.2732 5.78223 -50.4401 -42.2872 -38.2732 -42.2872 2.95094 GPRESSAVG: 48228000 16.5323 4.93968 -38.4901 4.79898 -50.9307 -41.977 -37.2539 -42.198 0.143097 TIMING: 48228000 CPU: 61624.6, 0.00836327/step Wall: 61624.6, 0.00836327/step, 4.11659 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48228000 1857.2031 10147.2698 6791.7881 85.2463 -68033.7888 -398.7045 0.0000 0.0000 21823.7478 -27727.2381 308.4024 -49550.9859 -27549.9819 308.2206 161.0125 203.2089 311316.5994 -10.1343 -11.4185 PRESSURE: 48228500 86.5774 -229.823 -244.288 -229.823 746.568 21.8246 -244.288 21.8246 136.135 GPRESSURE: 48228500 156.461 -175.113 -241.433 -231.333 738.047 -30.8891 -211.249 39.7249 175.361 PRESSAVG: 48228500 -16.4379 -25.0124 -32.5091 -25.0124 14.9332 12.6881 -32.5091 12.6881 33.6344 GPRESSAVG: 48228500 -17.4946 -25.0816 -30.6126 -25.2613 14.226 13.5242 -34.3826 13.0613 34.4198 TIMING: 48228500 CPU: 61628.8, 0.00840342/step Wall: 61628.8, 0.00840342/step, 4.13518 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48228500 1853.4662 10433.0858 6873.2061 84.2079 -68120.9213 -316.1854 0.0000 0.0000 21886.2587 -27306.8821 309.2858 -49193.1407 -27141.9544 308.3738 323.0935 356.6230 310699.0169 10.7099 10.3837 PRESSURE: 48229000 106.949 18.7483 -78.2336 18.7483 -977.937 -313.288 -78.2336 -313.288 -506.366 GPRESSURE: 48229000 123.343 5.04083 -264.778 -7.71372 -991.972 -262.631 -99.2578 -230.142 -415.417 PRESSAVG: 48229000 84.669 -16.3242 -45.1829 -16.3242 -36.4224 45.6556 -45.1829 45.6556 -7.65203 GPRESSAVG: 48229000 85.2038 -16.5825 -43.9551 -15.5724 -36.9161 45.9289 -47.7652 46.2646 -7.73964 TIMING: 48229000 CPU: 61633, 0.00840358/step Wall: 61633, 0.00840358/step, 4.1341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48229000 1892.2690 10388.2061 6804.9790 74.8227 -67935.0617 -612.9487 0.0000 0.0000 22093.7369 -27293.9967 312.2178 -49387.7336 -27130.0610 310.2002 -459.1181 -428.0152 311440.0649 13.5315 13.5160 LDB: ============= START OF LOAD BALANCING ============== 61636.1 LDB: ============== END OF LOAD BALANCING =============== 61636.1 LDB: =============== DONE WITH MIGRATION ================ 61636.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61636.4 LDB: Largest compute 952 load 0.042703 is 14.4% of average load 0.297003 LDB: Average compute 0.010194 is 3.4% of average load 0.297003 LDB: TIME 61636.4 LOAD: AVG 0.297003 MAX 0.320231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61636.4 LOAD: AVG 0.297003 MAX 0.320231 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61636.4 LOAD: AVG 0.297003 MAX 0.313278 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61636.4 LDB: =============== DONE WITH MIGRATION ================ 61636.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48229500 -415.754 425.998 300.189 425.998 279.948 30.1598 300.189 30.1598 -95.2886 GPRESSURE: 48229500 -254.893 232.202 293.609 366.268 175.675 39.1917 163.139 -170.415 -90.1077 PRESSAVG: 48229500 48.319 3.7143 -24.8747 3.7143 -79.4766 -55.0573 -24.8747 -55.0573 -2.5456 GPRESSAVG: 48229500 48.5976 3.17656 -27.4053 5.82694 -78.0492 -55.9575 -25.0541 -53.7136 -1.31173 TIMING: 48229500 CPU: 61637.2, 0.00837271/step Wall: 61637.2, 0.00837271/step, 4.11774 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48229500 1847.4424 10336.3527 6833.1032 91.4474 -67547.2377 -690.8003 0.0000 0.0000 21988.8689 -27140.8234 310.7358 -49129.6923 -26963.1165 310.5132 -77.0318 -56.4418 311597.0415 -11.2344 -10.2544 WRITING COORDINATES TO DCD FILE AT STEP 48230000 WRITING COORDINATES TO RESTART FILE AT STEP 48230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48230000 -554.77 -137.786 82.0376 -137.786 33.0537 -24.5888 82.0376 -24.5888 -485.017 GPRESSURE: 48230000 -597.009 -140.215 45.678 -65.0006 -28.1012 -129.645 129.668 -259.939 -398.842 PRESSAVG: 48230000 70.714 36.392 -30.4117 36.392 -42.5014 -54.0616 -30.4117 -54.0616 15.3182 GPRESSAVG: 48230000 68.598 35.5159 -30.4369 35.1522 -39.4073 -54.5038 -29.0638 -54.0629 14.0247 TIMING: 48230000 CPU: 61641.4, 0.00840792/step Wall: 61641.4, 0.00840792/step, 4.1339 hours remaining, 3852.328125 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: 48230000 1868.3177 10451.0124 6908.3726 71.8818 -67722.5114 -537.3762 0.0000 0.0000 21978.4460 -26981.8570 310.5885 -48960.3030 -26800.1009 311.1149 -335.5775 -341.3174 312334.0465 14.5103 14.4051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48230000 PRESSURE: 48230500 182.089 22.1551 122.885 22.1551 -406.502 -175.384 122.885 -175.384 -296.404 GPRESSURE: 48230500 86.5174 -105.679 225.022 -165.938 -405.541 -154.454 35.9887 -252.356 -143.597 PRESSAVG: 48230500 40.8964 11.4333 25.5529 11.4333 -38.9031 -70.0533 25.5529 -70.0533 7.75468 GPRESSAVG: 48230500 40.0447 11.6698 27.8494 13.7325 -38.9498 -70.7499 24.0864 -70.2989 8.61975 TIMING: 48230500 CPU: 61645.6, 0.00835008/step Wall: 61645.6, 0.00835008/step, 4.10429 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48230500 1864.4247 10428.0060 6818.5933 82.4535 -67439.0104 -835.5387 0.0000 0.0000 22072.4220 -27008.6496 311.9165 -49081.0716 -26832.5821 310.9954 -173.6054 -154.2069 312608.6109 3.2493 3.2382 LDB: ============= START OF LOAD BALANCING ============== 61649.5 LDB: ============== END OF LOAD BALANCING =============== 61649.5 LDB: =============== DONE WITH MIGRATION ================ 61649.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61649.8 LDB: Largest compute 754 load 0.039048 is 13.2% of average load 0.296422 LDB: Average compute 0.010198 is 3.4% of average load 0.296422 LDB: TIME 61649.8 LOAD: AVG 0.296422 MAX 0.318117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61649.8 LOAD: AVG 0.296422 MAX 0.318117 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61649.8 LOAD: AVG 0.296422 MAX 0.312521 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61649.8 LDB: =============== DONE WITH MIGRATION ================ 61649.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48231000 316 -283.709 72.438 -283.709 -613.364 272.405 72.438 272.405 3.9641 GPRESSURE: 48231000 277.039 -44.3525 157.923 -327.011 -493.477 243.623 176.567 293.911 16.6191 PRESSAVG: 48231000 117.295 -24.2967 -15.2649 -24.2967 -68.9675 25.5529 -15.2649 25.5529 17.5365 GPRESSAVG: 48231000 117.651 -23.4979 -14.5945 -21.6018 -67.8857 27.2852 -13.0788 25.8361 17.0926 TIMING: 48231000 CPU: 61649.7, 0.00835273/step Wall: 61649.7, 0.00835273/step, 4.10444 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48231000 1889.2404 10460.3736 6871.1618 82.5633 -67642.1206 -686.3198 0.0000 0.0000 21915.1190 -27109.9824 309.6936 -49025.1014 -26941.5408 310.9245 -97.8000 -66.6062 311707.3806 21.9545 22.2861 PRESSURE: 48231500 125.489 -115.405 95.3758 -115.405 -609.603 -185.714 95.3758 -185.714 298.45 GPRESSURE: 48231500 30.4637 -242.48 152.512 -95.487 -455.664 96.8684 96.9349 -114.756 316.337 PRESSAVG: 48231500 58.8987 -12.2236 -13.5263 -12.2236 -58.014 -71.7467 -13.5263 -71.7467 32.267 GPRESSAVG: 48231500 57.7176 -11.3782 -15.2794 -15.3521 -57.1398 -70.4086 -13.1081 -72.5943 33.2526 TIMING: 48231500 CPU: 61653.9, 0.0083796/step Wall: 61653.9, 0.0083796/step, 4.11648 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48231500 1833.3350 10205.6458 6787.6583 89.4985 -67607.9416 -628.4650 0.0000 0.0000 21902.0115 -27418.2575 309.5084 -49320.2690 -27246.0284 309.6846 -61.8880 -36.2880 312519.0455 11.0506 11.2768 PRESSURE: 48232000 -660.893 441.638 -336.422 441.638 -435.129 166.207 -336.422 166.207 -521.997 GPRESSURE: 48232000 -770.84 392.222 -372.6 412.716 -321.514 353.089 40.297 125.488 -444.81 PRESSAVG: 48232000 -5.47107 49.7476 -66.6973 49.7476 -30.2007 1.99543 -66.6973 1.99543 -1.23259 GPRESSAVG: 48232000 -4.77138 49.7533 -69.3474 50.1617 -30.6957 3.34321 -66.6548 1.8073 -0.332766 TIMING: 48232000 CPU: 61658.1, 0.00838878/step Wall: 61658.1, 0.00838878/step, 4.11982 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48232000 1836.1567 10349.6516 6882.3428 84.2269 -67799.8372 -633.5811 0.0000 0.0000 21764.2147 -27516.8256 307.5611 -49281.0403 -27352.9732 309.2742 -539.3396 -512.3879 311065.3901 -12.3015 -11.9333 LDB: ============= START OF LOAD BALANCING ============== 61662.9 LDB: ============== END OF LOAD BALANCING =============== 61662.9 LDB: =============== DONE WITH MIGRATION ================ 61662.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61663.2 LDB: Largest compute 754 load 0.041211 is 13.9% of average load 0.297290 LDB: Average compute 0.010198 is 3.4% of average load 0.297290 LDB: TIME 61663.2 LOAD: AVG 0.29729 MAX 0.319587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61663.2 LOAD: AVG 0.29729 MAX 0.319587 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61663.2 LOAD: AVG 0.29729 MAX 0.313486 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61663.2 LDB: =============== DONE WITH MIGRATION ================ 61663.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48232500 35.9988 118.288 268.73 118.288 -867.276 167.436 268.73 167.436 -262.157 GPRESSURE: 48232500 -44.9389 98.4801 299.282 330.656 -729.744 208.124 151.806 225.806 -325.266 PRESSAVG: 48232500 -38.7389 -63.8427 -1.8305 -63.8427 7.30118 49.9499 -1.8305 49.9499 11.5881 GPRESSAVG: 48232500 -40.5838 -65.4933 -1.24796 -63.9643 8.3351 48.1349 -3.72939 50.818 11.956 TIMING: 48232500 CPU: 61662.3, 0.00841682/step Wall: 61662.3, 0.00841682/step, 4.13243 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48232500 1861.9237 10451.0361 6896.0920 83.6538 -67561.6512 -770.4074 0.0000 0.0000 21780.2370 -27259.1159 307.7875 -49039.3529 -27089.3749 309.4026 -364.4782 -366.6495 312065.3314 -6.6165 -6.7642 PRESSURE: 48233000 -132.164 -46.8586 213.753 -46.8586 362.747 -7.67746 213.753 -7.67746 762.503 GPRESSURE: 48233000 -107.144 -209.596 267.989 -9.13324 455.654 -95.164 316.645 158.843 730.016 PRESSAVG: 48233000 10.7484 -27.5319 -16.2483 -27.5319 -50.8666 53.4844 -16.2483 53.4844 -0.0506345 GPRESSAVG: 48233000 9.88117 -29.3375 -16.4574 -26.0714 -51.5919 55.743 -16.8148 52.159 -0.44535 TIMING: 48233000 CPU: 61666.5, 0.00834174/step Wall: 61666.5, 0.00834174/step, 4.0944 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48233000 1816.5642 10221.2700 6870.4819 82.3038 -67883.3828 -497.7544 0.0000 0.0000 21956.1120 -27434.4053 310.2729 -49390.5173 -27265.9959 309.4246 331.0287 359.5086 312079.2270 -13.3896 -14.0520 PRESSURE: 48233500 -117.203 42.5422 233.492 42.5422 -334.828 -256.728 233.492 -256.728 43.3259 GPRESSURE: 48233500 -172.348 41.3019 351.222 103.165 -404.683 60.5503 262.95 -222.345 324.735 PRESSAVG: 48233500 7.45118 -88.3016 -36.8283 -88.3016 -3.29456 -11.3516 -36.8283 -11.3516 -10.4866 GPRESSAVG: 48233500 7.63376 -87.4296 -38.5394 -89.4422 -6.4587 -12.5973 -34.1852 -11.6167 -9.77614 TIMING: 48233500 CPU: 61670.7, 0.00838305/step Wall: 61670.7, 0.00838305/step, 4.11352 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48233500 1847.1941 10213.1657 6884.0461 93.5004 -67734.1484 -672.1755 0.0000 0.0000 21961.6183 -27406.7994 310.3507 -49368.4176 -27241.6594 309.5767 -136.2348 -84.0985 310430.6605 -2.1100 -2.8670 LDB: ============= START OF LOAD BALANCING ============== 61676.3 LDB: ============== END OF LOAD BALANCING =============== 61676.3 LDB: =============== DONE WITH MIGRATION ================ 61676.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61676.6 LDB: Largest compute 754 load 0.039517 is 13.3% of average load 0.296104 LDB: Average compute 0.010189 is 3.4% of average load 0.296104 LDB: TIME 61676.6 LOAD: AVG 0.296104 MAX 0.318095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61676.6 LOAD: AVG 0.296104 MAX 0.318095 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61676.6 LOAD: AVG 0.296104 MAX 0.312148 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61676.7 LDB: =============== DONE WITH MIGRATION ================ 61676.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48234000 390.412 -115.88 30.2998 -115.88 127.203 -136.422 30.2998 -136.422 193.955 GPRESSURE: 48234000 384.833 -244.647 282.807 -23.6297 174.262 -136.807 -183.431 -201.928 159.026 PRESSAVG: 48234000 -5.46874 -48.9867 14.8039 -48.9867 -38.2674 -37.453 14.8039 -37.453 -16.8199 GPRESSAVG: 48234000 -3.78032 -50.4002 14.8212 -47.869 -37.146 -35.8833 13.5559 -38.1784 -18.2876 TIMING: 48234000 CPU: 61674.9, 0.00844362/step Wall: 61674.9, 0.00844362/step, 4.14206 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48234000 1869.8227 10390.6719 6836.1040 77.0361 -67906.7286 -557.4096 0.0000 0.0000 21739.1054 -27551.3981 307.2063 -49290.5035 -27386.4053 308.8714 237.1900 239.3735 311851.7089 -20.1854 -19.7380 PRESSURE: 48234500 -96.8655 -545.635 569.384 -545.635 68.2717 -369.499 569.384 -369.499 -304.472 GPRESSURE: 48234500 -123.477 -456.064 598.052 -523.59 -44.9116 -411.783 252.83 -165.898 -100.735 PRESSAVG: 48234500 -13.7517 -66.0946 13.3512 -66.0946 45.9829 -43.59 13.3512 -43.59 10.089 GPRESSAVG: 48234500 -12.8573 -66.1491 14.1715 -65.4018 42.8801 -43.0452 13.6941 -44.1744 11.3961 TIMING: 48234500 CPU: 61679.1, 0.00839306/step Wall: 61679.1, 0.00839305/step, 4.11609 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48234500 1874.3854 10231.0978 6827.1955 87.3621 -67906.4120 -720.5302 0.0000 0.0000 21932.9917 -27673.9098 309.9462 -49606.9015 -27505.7954 307.7710 -111.0219 -89.7078 310895.0101 14.1067 13.8063 WRITING COORDINATES TO DCD FILE AT STEP 48235000 WRITING COORDINATES TO RESTART FILE AT STEP 48235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48235000 573.429 -63.8039 -238.603 -63.8039 -523.473 -19.5918 -238.603 -19.5918 -531.129 GPRESSURE: 48235000 493.752 -19.5448 -171.008 -233.478 -437.262 -24.863 -127.254 -55.609 -414.577 PRESSAVG: 48235000 51.2423 -6.73983 -0.201814 -6.73983 -76.7905 30.2857 -0.201814 30.2857 18.0648 GPRESSAVG: 48235000 51.91 -7.32714 -0.54957 -4.76839 -75.6591 29.3267 -1.69463 29.0241 18.941 TIMING: 48235000 CPU: 61683.3, 0.0084249/step Wall: 61683.3, 0.00842491/step, 4.13054 hours remaining, 3852.328125 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: 48235000 1833.7059 10247.3237 6780.8807 82.7828 -67748.5996 -580.4329 0.0000 0.0000 21947.7526 -27436.5867 310.1548 -49384.3394 -27275.3243 307.6643 -160.3910 -119.3625 310866.0450 -2.4945 -1.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48235000 PRESSURE: 48235500 84.4356 -173.688 -456.003 -173.688 159.593 -95.8735 -456.003 -95.8735 326.176 GPRESSURE: 48235500 161.734 -184.448 -414.587 -77.9382 104.856 -187.287 -220.275 -230.915 368.227 PRESSAVG: 48235500 44.3357 -15.009 12.7224 -15.009 -42.8652 -16.1385 12.7224 -16.1385 -14.5313 GPRESSAVG: 48235500 42.9857 -15.5665 13.0007 -14.6676 -46.1981 -15.4522 11.7854 -18.6243 -15.5246 TIMING: 48235500 CPU: 61687.5, 0.00840792/step Wall: 61687.5, 0.00840792/step, 4.12105 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48235500 1882.7076 10212.6658 6836.8612 77.8168 -67860.7497 -532.2818 0.0000 0.0000 21862.8114 -27520.1688 308.9544 -49382.9802 -27350.1091 308.5381 190.0684 211.6057 311209.2320 -4.3536 -6.2457 LDB: ============= START OF LOAD BALANCING ============== 61689.8 LDB: ============== END OF LOAD BALANCING =============== 61689.8 LDB: =============== DONE WITH MIGRATION ================ 61689.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61690.1 LDB: Largest compute 3186 load 0.039729 is 13.4% of average load 0.297018 LDB: Average compute 0.010186 is 3.4% of average load 0.297018 LDB: TIME 61690.1 LOAD: AVG 0.297018 MAX 0.322852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61690.1 LOAD: AVG 0.297018 MAX 0.322852 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61690.1 LOAD: AVG 0.297018 MAX 0.313224 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61690.1 LDB: =============== DONE WITH MIGRATION ================ 61690.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48236000 390.487 -486.092 -62.4866 -486.092 -291.683 166.357 -62.4866 166.357 595.013 GPRESSURE: 48236000 306.21 -532.505 -254.839 -416.766 -34.1757 277.893 -47.9786 -58.812 459.78 PRESSAVG: 48236000 46.9156 -11.0511 -34.8174 -11.0511 -56.8051 10.0822 -34.8174 10.0822 4.85652 GPRESSAVG: 48236000 46.0944 -9.89961 -34.5741 -14.2075 -55.5402 11.9484 -35.7267 9.09052 6.49204 TIMING: 48236000 CPU: 61691.7, 0.00838993/step Wall: 61691.7, 0.00838993/step, 4.11107 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48236000 1817.3965 10253.4709 6865.6569 87.8528 -67913.5782 -462.0574 0.0000 0.0000 22197.6234 -27153.6352 313.6858 -49351.2586 -26974.8111 309.2639 231.2724 243.9380 310884.7130 -1.6777 -0.9846 PRESSURE: 48236500 -163.222 -59.1112 -38.3678 -59.1112 -143.02 83.5422 -38.3678 83.5422 -274.767 GPRESSURE: 48236500 -33.7759 -261.586 12.8492 49.7716 -217.843 49.8726 -30.0657 -84.0054 -260.196 PRESSAVG: 48236500 50.1048 4.07519 10.2906 4.07519 -16.8401 5.145 10.2906 5.145 8.85695 GPRESSAVG: 48236500 50.4427 4.0643 10.9607 3.43263 -17.9166 3.831 10.8928 4.95401 8.60576 TIMING: 48236500 CPU: 61695.9, 0.00837979/step Wall: 61695.9, 0.00837979/step, 4.10493 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48236500 1901.3562 10425.5706 6796.3147 85.5717 -67670.8579 -623.1215 0.0000 0.0000 21831.9147 -27253.2515 308.5178 -49085.1662 -27080.9370 309.7459 -193.6697 -170.6048 311371.8585 14.0405 13.7106 PRESSURE: 48237000 -607.488 -91.9431 27.3259 -91.9431 -428.683 121.429 27.3259 121.429 127.393 GPRESSURE: 48237000 -532.16 -37.1032 88.5122 145.108 -402.278 -12.0315 -57.7068 137.705 121.241 PRESSAVG: 48237000 5.93157 -46.1464 -39.1618 -46.1464 -24.3315 24.5265 -39.1618 24.5265 -28.1855 GPRESSAVG: 48237000 3.88965 -45.5895 -39.4601 -46.6839 -22.927 24.9518 -40.5269 24.9655 -29.2589 TIMING: 48237000 CPU: 61700.1, 0.00844298/step Wall: 61700.1, 0.00844298/step, 4.13471 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48237000 1843.8610 10413.2958 6824.2251 74.2012 -67759.5831 -700.7754 0.0000 0.0000 22095.5149 -27209.2605 312.2429 -49304.7754 -27031.6530 310.8596 -302.9258 -271.0657 312124.8593 -15.5285 -16.0987 LDB: ============= START OF LOAD BALANCING ============== 61703.2 LDB: ============== END OF LOAD BALANCING =============== 61703.2 LDB: =============== DONE WITH MIGRATION ================ 61703.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61703.6 LDB: Largest compute 952 load 0.040824 is 13.7% of average load 0.297189 LDB: Average compute 0.010259 is 3.5% of average load 0.297189 LDB: TIME 61703.6 LOAD: AVG 0.297189 MAX 0.324632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61703.6 LOAD: AVG 0.297189 MAX 0.324632 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61703.6 LOAD: AVG 0.297189 MAX 0.313045 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61703.6 LDB: =============== DONE WITH MIGRATION ================ 61703.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48237500 254.389 -135.15 -129.681 -135.15 70.6164 -8.22527 -129.681 -8.22527 228.939 GPRESSURE: 48237500 212.924 -213.864 -205.543 -162.223 130.461 -162.289 -212.016 130.851 340.532 PRESSAVG: 48237500 11.7816 -66.3715 -12.6329 -66.3715 -55.6635 52.9311 -12.6329 52.9311 10.2948 GPRESSAVG: 48237500 12.2905 -67.4383 -13.3441 -66.4084 -56.9294 50.8825 -12.9321 53.4204 10.0566 TIMING: 48237500 CPU: 61704.3, 0.00838444/step Wall: 61704.3, 0.00838444/step, 4.10488 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48237500 1838.6031 10427.9259 6825.5125 82.3534 -67750.8762 -461.5293 0.0000 0.0000 21956.7558 -27081.2548 310.2820 -49038.0106 -26902.7260 310.1269 184.6483 227.9722 311267.4971 -11.1957 -11.5274 PRESSURE: 48238000 -582.297 -308.155 -501.606 -308.155 -621.68 100.286 -501.606 100.286 304.361 GPRESSURE: 48238000 -416.075 -509.15 -300.32 -235.282 -485.589 122.026 -365.583 5.54714 125.615 PRESSAVG: 48238000 27.2781 63.6622 -47.1337 63.6622 -39.8995 20.4121 -47.1337 20.4121 -19.6726 GPRESSAVG: 48238000 28.5483 65.0082 -45.6998 65.1437 -41.4342 22.0761 -48.72 21.4578 -22.182 TIMING: 48238000 CPU: 61708.5, 0.00835428/step Wall: 61708.5, 0.00835428/step, 4.08895 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48238000 1866.3171 10354.8457 6858.3146 81.3763 -67905.7584 -598.6216 0.0000 0.0000 21913.2792 -27430.2470 309.6676 -49343.5262 -27256.3130 311.0347 -299.8720 -258.6830 311766.2402 -10.7647 -11.6893 PRESSURE: 48238500 -50.0831 412.617 -207.278 412.617 -13.5129 -37.0449 -207.278 -37.0449 609.758 GPRESSURE: 48238500 239.982 187.36 -116.936 300.511 -0.82195 -93.5055 -235.653 -359.246 276.956 PRESSAVG: 48238500 31.3634 15.7126 4.79193 15.7126 -17.1108 40.6449 4.79193 40.6449 -8.48675 GPRESSAVG: 48238500 29.734 14.6343 4.61994 15.9017 -17.1768 40.2737 5.7635 40.3077 -9.77274 TIMING: 48238500 CPU: 61712.7, 0.00836331/step Wall: 61712.7, 0.00836331/step, 4.09222 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48238500 1870.7762 10286.6003 6793.4158 84.8691 -68047.3129 -371.3213 0.0000 0.0000 22074.2753 -27308.6975 311.9427 -49382.9728 -27128.4608 310.0816 182.0540 172.0388 310405.8369 1.9220 0.9282 LDB: ============= START OF LOAD BALANCING ============== 61716.6 LDB: ============== END OF LOAD BALANCING =============== 61716.6 LDB: =============== DONE WITH MIGRATION ================ 61716.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61716.9 LDB: Largest compute 754 load 0.043018 is 14.4% of average load 0.297934 LDB: Average compute 0.010235 is 3.4% of average load 0.297934 LDB: TIME 61716.9 LOAD: AVG 0.297934 MAX 0.32192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61716.9 LOAD: AVG 0.297934 MAX 0.32192 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61716.9 LOAD: AVG 0.297934 MAX 0.313982 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61716.9 LDB: =============== DONE WITH MIGRATION ================ 61716.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48239000 318.661 -38.5191 -65.4073 -38.5191 367.266 75.6149 -65.4073 75.6149 166.895 GPRESSURE: 48239000 623.25 155.523 1.21617 99.8048 263.539 62.1832 -257.786 -53.4814 55.7566 PRESSAVG: 48239000 6.98049 -29.1727 -34.1834 -29.1727 -21.7966 -75.2683 -34.1834 -75.2683 19.7761 GPRESSAVG: 48239000 6.74302 -27.0297 -33.7122 -28.9287 -22.0152 -74.451 -34.3411 -74.1061 22.225 TIMING: 48239000 CPU: 61716.9, 0.00838057/step Wall: 61716.9, 0.00838057/step, 4.0995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48239000 1923.5307 10483.9246 6859.8609 102.6919 -67825.0935 -696.5692 0.0000 0.0000 21852.8887 -27298.7660 308.8142 -49151.6547 -27142.9699 310.8558 284.2739 314.1818 310132.8239 1.6533 2.3176 PRESSURE: 48239500 102.807 434.435 -306.681 434.435 -448.808 229.591 -306.681 229.591 615.503 GPRESSURE: 48239500 -85.1406 383.046 -485.735 235.019 -324.941 232.273 -211.182 162.292 654.495 PRESSAVG: 48239500 18.719 -15.4264 29.3137 -15.4264 -39.0509 -9.24232 29.3137 -9.24232 13.0181 GPRESSAVG: 48239500 18.8386 -18.3246 26.812 -16.445 -39.3637 -10.6756 28.3038 -10.5209 13.8614 TIMING: 48239500 CPU: 61721.1, 0.00840911/step Wall: 61721.1, 0.00840911/step, 4.11229 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48239500 1866.3225 10262.1557 6834.0339 88.0542 -67882.1901 -583.3316 0.0000 0.0000 22001.0453 -27413.9102 310.9079 -49414.9554 -27230.9943 310.3483 89.8339 81.4713 309605.8734 -2.4379 -2.2213 WRITING COORDINATES TO DCD FILE AT STEP 48240000 WRITING COORDINATES TO RESTART FILE AT STEP 48240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48240000 -206.362 -214.382 84.4325 -214.382 69.7229 -297.791 84.4325 -297.791 -276.806 GPRESSURE: 48240000 -133.296 -287.161 71.4513 -139.563 23.7001 -250.047 37.0594 -28.187 -238.629 PRESSAVG: 48240000 25.0255 -25.9371 -8.76179 -25.9371 45.255 1.51896 -8.76179 1.51896 -12.7226 GPRESSAVG: 48240000 25.4439 -25.1634 -7.40328 -26.957 44.4836 1.86494 -10.1528 -0.0240954 -12.1013 TIMING: 48240000 CPU: 61725.3, 0.00847036/step Wall: 61725.3, 0.00847036/step, 4.14106 hours remaining, 3852.328125 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: 48240000 1892.2284 10163.5461 6831.9054 92.5685 -67838.2369 -697.1048 0.0000 0.0000 21902.9446 -27652.1487 309.5216 -49555.0933 -27473.2008 308.0785 -137.8150 -116.0749 310585.8519 19.1859 19.2754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48240000 LDB: ============= START OF LOAD BALANCING ============== 61730.1 LDB: ============== END OF LOAD BALANCING =============== 61730.1 LDB: =============== DONE WITH MIGRATION ================ 61730.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61730.4 LDB: Largest compute 754 load 0.040999 is 13.8% of average load 0.297646 LDB: Average compute 0.010236 is 3.4% of average load 0.297646 LDB: TIME 61730.4 LOAD: AVG 0.297646 MAX 0.32166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61730.4 LOAD: AVG 0.297646 MAX 0.32166 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61730.4 LOAD: AVG 0.297646 MAX 0.313648 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61730.4 LDB: =============== DONE WITH MIGRATION ================ 61730.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48240500 45.5176 -28.9595 -128.23 -28.9595 -70.9005 -115.786 -128.23 -115.786 -70.245 GPRESSURE: 48240500 47.2321 -150.221 -283.8 149.476 -65.0374 -392.827 -100.686 168.764 37.5978 PRESSAVG: 48240500 -65.3962 -62.9005 -42.6271 -62.9005 44.5328 23.8691 -42.6271 23.8691 -41.0258 GPRESSAVG: 48240500 -66.4394 -59.8222 -42.8224 -62.2139 45.6454 23.3541 -43.9646 25.0946 -40.2993 TIMING: 48240500 CPU: 61729.5, 0.00844705/step Wall: 61729.5, 0.00844705/step, 4.12849 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48240500 1831.8067 10343.5140 6878.8223 71.7175 -67861.6178 -606.6589 0.0000 0.0000 21994.9315 -27347.4845 310.8215 -49342.4160 -27181.2221 309.0582 -31.8760 6.5975 310095.6085 -20.6298 -20.3644 PRESSURE: 48241000 724.498 -43.3616 428.079 -43.3616 560.584 39.7107 428.079 39.7107 166.636 GPRESSURE: 48241000 719.899 -67.5669 442.906 -45.0694 609.2 -23.0079 541.85 50.8758 239.113 PRESSAVG: 48241000 72.3714 -57.6427 -84.0098 -57.6427 -62.5588 -17.2834 -84.0098 -17.2834 -3.39719 GPRESSAVG: 48241000 72.5734 -59.6809 -83.5015 -56.8833 -62.5854 -18.8488 -82.1748 -16.8935 -3.71621 TIMING: 48241000 CPU: 61733.7, 0.00837033/step Wall: 61733.7, 0.00837033/step, 4.08984 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48241000 1875.1276 10333.9905 6829.3206 83.8288 -67973.5467 -441.6398 0.0000 0.0000 22030.6252 -27262.2938 311.3259 -49292.9190 -27089.9565 309.9705 483.9061 522.7371 310830.4726 2.1384 2.0906 PRESSURE: 48241500 147.102 145.177 136.411 145.177 449.393 -305.344 136.411 -305.344 91.4604 GPRESSURE: 48241500 314.59 126.082 83.1192 226.07 292.74 -63.4984 143.962 -285.073 188.018 PRESSAVG: 48241500 46.5521 -2.49383 -14.5241 -2.49383 19.7145 -35.3795 -14.5241 -35.3795 7.90699 GPRESSAVG: 48241500 47.1511 -3.3219 -15.2113 -1.8209 18.1217 -34.3708 -14.0488 -35.8209 8.17152 TIMING: 48241500 CPU: 61737.9, 0.00839101/step Wall: 61737.9, 0.00839101/step, 4.09878 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48241500 1870.0914 10286.0789 6877.8337 76.8130 -67603.3595 -587.8397 0.0000 0.0000 21917.5881 -27162.7942 309.7285 -49080.3823 -26990.1441 310.3982 229.3185 265.1161 311474.3242 24.7245 24.4814 LDB: ============= START OF LOAD BALANCING ============== 61743.5 LDB: ============== END OF LOAD BALANCING =============== 61743.5 LDB: =============== DONE WITH MIGRATION ================ 61743.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61743.8 LDB: Largest compute 754 load 0.041039 is 13.8% of average load 0.298301 LDB: Average compute 0.010229 is 3.4% of average load 0.298301 LDB: TIME 61743.8 LOAD: AVG 0.298301 MAX 0.321907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61743.9 LOAD: AVG 0.298301 MAX 0.321907 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61743.9 LOAD: AVG 0.298301 MAX 0.314213 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61743.9 LDB: =============== DONE WITH MIGRATION ================ 61743.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48242000 -503.23 135.438 -145.798 135.438 277.142 243.081 -145.798 243.081 -79.2458 GPRESSURE: 48242000 -535.759 85.3815 -86.3248 125.415 197.86 184.152 -30.1137 241.633 32.7871 PRESSAVG: 48242000 3.06397 10.7869 -55.5711 10.7869 -6.77054 -49.8816 -55.5711 -49.8816 16.5512 GPRESSAVG: 48242000 5.62104 9.9949 -54.9181 11.6057 -8.49417 -50.2399 -56.2198 -52.5101 14.352 TIMING: 48242000 CPU: 61742.1, 0.00840593/step Wall: 61742.1, 0.00840593/step, 4.1049 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48242000 1806.9912 10270.2982 6845.6598 78.1373 -67972.8579 -509.7916 0.0000 0.0000 21892.5495 -27589.0136 309.3747 -49481.5631 -27415.3107 309.8852 -101.7779 -101.7041 311318.6385 4.2815 3.8263 PRESSURE: 48242500 651.91 183.8 93.4317 183.8 -268.652 136.08 93.4317 136.08 177.654 GPRESSURE: 48242500 475.243 -46.5198 61.0238 115.649 -241.574 52.7615 249.64 226.42 380.231 PRESSAVG: 48242500 39.4726 -52.8285 -38.2648 -52.8285 -2.18633 18.2234 -38.2648 18.2234 -8.18867 GPRESSAVG: 48242500 38.4441 -52.0688 -37.2012 -53.8009 -2.12524 19.6117 -40.2135 21.3876 -7.11927 TIMING: 48242500 CPU: 61746.3, 0.00843515/step Wall: 61746.3, 0.00843515/step, 4.11799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48242500 1872.8041 10267.3919 6826.5711 82.8134 -67497.0478 -903.9074 0.0000 0.0000 22011.0148 -27340.3599 311.0488 -49351.3746 -27160.0147 309.4450 186.9708 204.6335 311447.2564 9.6992 9.7332 PRESSURE: 48243000 52.5635 -199.833 87.3656 -199.833 152.112 -113.223 87.3656 -113.223 478.329 GPRESSURE: 48243000 117.116 -243.3 95.8782 -200.474 124.936 58.3925 82.0552 -61.3395 428.624 PRESSAVG: 48243000 26.9446 -59.2187 19.6108 -59.2187 29.1605 -35.1006 19.6108 -35.1006 13.7359 GPRESSAVG: 48243000 26.9427 -60.0838 20.432 -60.2313 28.4535 -33.7806 19.8911 -36.1041 12.613 TIMING: 48243000 CPU: 61750.6, 0.00841539/step Wall: 61750.6, 0.00841539/step, 4.10718 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48243000 1878.0701 10385.7739 6878.6431 90.8142 -67963.7796 -440.5070 0.0000 0.0000 21931.0057 -27239.9796 309.9181 -49170.9853 -27076.6248 310.2135 227.6682 223.5588 310770.3299 23.2803 22.6697 PRESSURE: 48243500 -109.377 -328.228 -0.566313 -328.228 -116.345 333.424 -0.566313 333.424 99.2815 GPRESSURE: 48243500 -83.9653 -96.2419 -5.75396 -324.02 -79.9311 257.266 -175.223 523.464 143.394 PRESSAVG: 48243500 -41.8039 -25.8795 -22.2037 -25.8795 53.0218 -41.9857 -22.2037 -41.9857 18.4742 GPRESSAVG: 48243500 -42.8437 -24.2333 -22.7641 -27.8884 51.0432 -43.5269 -22.6854 -41.9822 18.6497 TIMING: 48243500 CPU: 61754.8, 0.0083953/step Wall: 61754.8, 0.0083953/step, 4.0962 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48243500 1899.0454 10340.5437 6855.3696 96.4277 -67857.0587 -496.1734 0.0000 0.0000 21989.6047 -27172.2411 310.7462 -49161.8458 -27002.2612 310.7147 -42.1468 -6.8342 311393.2199 9.8974 8.9497 LDB: ============= START OF LOAD BALANCING ============== 61757 LDB: ============== END OF LOAD BALANCING =============== 61757 LDB: =============== DONE WITH MIGRATION ================ 61757 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61757.3 LDB: Largest compute 754 load 0.041734 is 14.1% of average load 0.296999 LDB: Average compute 0.010191 is 3.4% of average load 0.296999 LDB: TIME 61757.3 LOAD: AVG 0.296999 MAX 0.320775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61757.3 LOAD: AVG 0.296999 MAX 0.320775 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61757.3 LOAD: AVG 0.296999 MAX 0.313058 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61757.3 LDB: =============== DONE WITH MIGRATION ================ 61757.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48244000 255.245 220.071 -430.5 220.071 720.871 -265.138 -430.5 -265.138 362.74 GPRESSURE: 48244000 62.3641 136.827 -427.423 379.251 863.172 -335.342 -283.326 -268.075 514.246 PRESSAVG: 48244000 20.4314 -46.1693 -50.2452 -46.1693 -51.0617 -28.9952 -50.2452 -28.9952 26.3316 GPRESSAVG: 48244000 20.5544 -47.5919 -50.1196 -47.4177 -50.3235 -28.1314 -48.5495 -28.122 24.9299 TIMING: 48244000 CPU: 61759, 0.00840306/step Wall: 61759, 0.00840307/step, 4.09883 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48244000 1848.1632 10467.2809 6833.3008 90.2799 -67940.5843 -545.8614 0.0000 0.0000 21872.1118 -27375.3092 309.0859 -49247.4210 -27217.4196 310.5022 446.2854 479.9275 310240.5937 -1.4329 -1.6131 PRESSURE: 48244500 -730.194 -201.962 -406.14 -201.962 -407.015 -270.603 -406.14 -270.603 -425.277 GPRESSURE: 48244500 -780.97 -256.335 -462.724 -241.873 -321.262 -176.851 -341.094 107.251 -382.21 PRESSAVG: 48244500 1.07238 -43.6434 -87.406 -43.6434 -2.32901 20.2216 -87.406 20.2216 1.32124 GPRESSAVG: 48244500 2.25563 -41.976 -86.1799 -44.793 -2.37714 18.1034 -85.1418 22.7829 2.3858 TIMING: 48244500 CPU: 61763.1, 0.00838222/step Wall: 61763.1, 0.00838222/step, 4.0875 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48244500 1868.9066 10329.1074 6883.8431 81.7246 -67470.3678 -804.2688 0.0000 0.0000 21883.9663 -27227.0886 309.2534 -49111.0548 -27059.6989 310.4820 -520.8290 -494.8142 311353.6735 0.0215 0.7548 WRITING COORDINATES TO DCD FILE AT STEP 48245000 WRITING COORDINATES TO RESTART FILE AT STEP 48245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48245000 295.905 -53.3142 324.127 -53.3142 1013.87 -71.2594 324.127 -71.2594 356.744 GPRESSURE: 48245000 427.231 78.8107 189.978 -133.102 823.923 -128.654 296.902 250.106 396.311 PRESSAVG: 48245000 33.0288 16.592 9.20531 16.592 -54.3675 -10.8748 9.20531 -10.8748 19.9911 GPRESSAVG: 48245000 32.8112 16.7957 9.78939 15.95 -54.5931 -10.2964 11.3598 -11.7248 20.5572 TIMING: 48245000 CPU: 61767.4, 0.00844642/step Wall: 61767.4, 0.00844642/step, 4.11763 hours remaining, 3852.328125 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: 48245000 1852.0483 10454.6373 6886.4898 86.8515 -67746.4675 -585.3999 0.0000 0.0000 21847.1483 -27204.6923 308.7331 -49051.8406 -27033.4115 310.9352 555.5072 549.1549 310997.7486 -0.4492 -0.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48245000 LDB: ============= START OF LOAD BALANCING ============== 61770.5 LDB: ============== END OF LOAD BALANCING =============== 61770.5 LDB: =============== DONE WITH MIGRATION ================ 61770.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61770.8 LDB: Largest compute 952 load 0.042112 is 14.1% of average load 0.297819 LDB: Average compute 0.010260 is 3.4% of average load 0.297819 LDB: TIME 61770.8 LOAD: AVG 0.297819 MAX 0.320783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61770.8 LOAD: AVG 0.297819 MAX 0.320783 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61770.8 LOAD: AVG 0.297819 MAX 0.313586 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61770.8 LDB: =============== DONE WITH MIGRATION ================ 61770.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48245500 -38.5098 -21.2802 -17.2883 -21.2802 -383.662 -340.128 -17.2883 -340.128 -380.762 GPRESSURE: 48245500 -127.359 -110.816 -10.3856 79.1233 -307.702 -416.139 -104.32 -310.766 -334.428 PRESSAVG: 48245500 -27.8279 -50.7968 -33.0681 -50.7968 48.511 -28.2766 -33.0681 -28.2766 6.52536 GPRESSAVG: 48245500 -29.4142 -49.0435 -34.0137 -51.336 49.4431 -27.3441 -33.5966 -28.4094 7.88977 TIMING: 48245500 CPU: 61771.6, 0.00845802/step Wall: 61771.6, 0.00845802/step, 4.12211 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48245500 1847.8486 10320.4060 6891.0335 76.6425 -67663.6731 -776.3181 0.0000 0.0000 21994.8495 -27309.2112 310.8203 -49304.0607 -27140.5807 309.7551 -267.6449 -256.4964 312322.0267 9.0695 9.3062 PRESSURE: 48246000 -259.934 152.325 -72.9497 152.325 -686.494 487.373 -72.9497 487.373 161.437 GPRESSURE: 48246000 -253.206 160.12 -131.662 109.475 -521.707 440.796 -6.51992 518.489 91.0666 PRESSAVG: 48246000 2.43544 1.80269 -62.3926 1.80269 3.67334 62.1697 -62.3926 62.1697 -1.39884 GPRESSAVG: 48246000 3.04035 1.82477 -60.7725 -0.0234677 4.35155 60.258 -63.4702 64.4614 -3.01669 TIMING: 48246000 CPU: 61775.8, 0.00838855/step Wall: 61775.8, 0.00838855/step, 4.08709 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48246000 1856.7658 10367.8045 6822.0236 91.1859 -68037.4663 -527.4875 0.0000 0.0000 21868.3036 -27558.8705 309.0320 -49427.1741 -27384.3623 308.5813 -261.6638 -227.9489 311000.0434 1.5700 1.4584 PRESSURE: 48246500 687.956 335.227 -403.887 335.227 918.187 304.378 -403.887 304.378 729.711 GPRESSURE: 48246500 545.846 275.42 -428.817 276.662 998.19 313.446 -339.041 189.643 817.319 PRESSAVG: 48246500 -13.2423 3.21103 -42.7479 3.21103 15.2357 51.747 -42.7479 51.747 33.1524 GPRESSAVG: 48246500 -12.5438 3.29325 -42.9012 4.16518 16.3732 53.2566 -39.9739 50.6563 34.1661 TIMING: 48246500 CPU: 61780, 0.00845209/step Wall: 61780, 0.00845209/step, 4.11687 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48246500 1813.3144 10237.8350 6839.5237 83.7287 -68056.7077 -515.0622 0.0000 0.0000 21805.7223 -27791.6459 308.1477 -49597.3683 -27620.3854 309.1626 778.6183 787.1184 308988.5474 11.7153 12.6652 LDB: ============= START OF LOAD BALANCING ============== 61783.9 LDB: ============== END OF LOAD BALANCING =============== 61783.9 LDB: =============== DONE WITH MIGRATION ================ 61783.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61784.3 LDB: Largest compute 754 load 0.038937 is 13.0% of average load 0.298518 LDB: Average compute 0.010268 is 3.4% of average load 0.298518 LDB: TIME 61784.3 LOAD: AVG 0.298518 MAX 0.322175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61784.3 LOAD: AVG 0.298518 MAX 0.322175 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61784.3 LOAD: AVG 0.298518 MAX 0.31471 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61784.3 LDB: =============== DONE WITH MIGRATION ================ 61784.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48247000 194.451 461.736 -344.884 461.736 231.886 147.929 -344.884 147.929 -565.464 GPRESSURE: 48247000 173.227 490.146 -425.536 583.845 281.279 146.828 -274.247 -80.3166 -536.908 PRESSAVG: 48247000 9.23836 108.563 -41.3842 108.563 7.55852 -30.8304 -41.3842 -30.8304 10.6022 GPRESSAVG: 48247000 10.1676 108.866 -40.7694 109.596 6.60501 -29.9058 -41.7852 -31.0275 9.47897 TIMING: 48247000 CPU: 61784.2, 0.00843166/step Wall: 61784.2, 0.00843166/step, 4.10575 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48247000 1869.2259 10182.4396 6866.6250 77.6108 -67789.4199 -665.7437 0.0000 0.0000 21959.7245 -27499.5380 310.3240 -49459.2624 -27336.5391 307.4347 -46.3759 -27.4675 310811.6241 9.1330 8.7505 PRESSURE: 48247500 63.8497 -211.644 29.2756 -211.644 514.612 155.236 29.2756 155.236 -215.534 GPRESSURE: 48247500 82.8567 -331.283 39.0133 -158.894 597.187 207.873 49.436 123.955 -250.556 PRESSAVG: 48247500 46.6835 -2.63846 -27.1635 -2.63846 -55.1696 49.6618 -27.1635 49.6618 -14.2417 GPRESSAVG: 48247500 44.2682 -3.37948 -27.067 -3.0691 -56.8822 49.3795 -25.6506 48.0074 -13.7078 TIMING: 48247500 CPU: 61788.4, 0.0083642/step Wall: 61788.4, 0.0083642/step, 4.07174 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48247500 1802.0874 10406.5651 6840.3213 85.3191 -67895.1656 -640.3368 0.0000 0.0000 21806.5974 -27594.6121 308.1600 -49401.2095 -27423.8350 307.8061 120.9760 143.1626 311721.7577 -7.5759 -8.7739 PRESSURE: 48248000 285.851 -136.297 187.537 -136.297 -126.541 256.374 187.537 256.374 -40.9596 GPRESSURE: 48248000 252.851 -80.164 175.296 0.355174 -115.125 137.831 -29.8634 203.169 21.5769 PRESSAVG: 48248000 10.7666 -28.9727 -2.76713 -28.9727 -22.6052 29.5689 -2.76713 29.5689 -0.471528 GPRESSAVG: 48248000 10.237 -29.5384 -4.73971 -27.8288 -23.9082 29.9277 -3.17038 30.7542 -0.556624 TIMING: 48248000 CPU: 61792.6, 0.00835806/step Wall: 61792.6, 0.00835806/step, 4.06759 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48248000 1817.8004 10352.6121 6888.4960 86.7750 -67608.9199 -683.7570 0.0000 0.0000 22049.7214 -27097.2720 311.5957 -49146.9934 -26925.1350 309.5245 39.4499 53.1011 311697.9044 -4.1034 -4.7426 LDB: ============= START OF LOAD BALANCING ============== 61797.3 LDB: ============== END OF LOAD BALANCING =============== 61797.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61797.3 LDB: ============= START OF LOAD BALANCING ============== 61797.7 LDB: Largest compute 754 load 0.041244 is 13.9% of average load 0.296024 LDB: Average compute 0.010215 is 3.5% of average load 0.296024 LDB: TIME 61797.7 LOAD: AVG 0.296024 MAX 0.320142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61797.7 LOAD: AVG 0.296024 MAX 0.320142 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61797.7 LOAD: AVG 0.296024 MAX 0.31182 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61797.7 LDB: =============== DONE WITH MIGRATION ================ 61797.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48248500 104.912 -297.97 1.09856 -297.97 -272.551 6.84717 1.09856 6.84717 98.9763 GPRESSURE: 48248500 305.812 -336.665 51.916 -145.429 -288.066 -154.576 -78.4118 -76.9604 -62.3421 PRESSAVG: 48248500 66.7231 -6.79713 49.6824 -6.79713 -40.1561 -3.41155 49.6824 -3.41155 13.7117 GPRESSAVG: 48248500 65.3791 -7.40056 49.4954 -8.02566 -38.9039 -3.87031 51.7478 -2.72962 14.4157 TIMING: 48248500 CPU: 61796.8, 0.00841983/step Wall: 61796.8, 0.00841983/step, 4.09648 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48248500 1876.5972 10450.0834 6912.9083 76.8274 -67903.3961 -494.7054 0.0000 0.0000 22057.6903 -27023.9949 311.7084 -49081.6852 -26856.3916 311.3001 -22.8878 -14.8656 311522.8761 13.4263 13.6303 PRESSURE: 48249000 -30.1662 44.7441 -413.713 44.7441 746.705 -118.151 -413.713 -118.151 -161.63 GPRESSURE: 48249000 69.8547 -172.651 -313.038 62.1198 607.365 -261.553 -512.419 -48.6186 -31.4434 PRESSAVG: 48249000 -14.1744 -18.1066 -44.2976 -18.1066 2.51757 -3.0467 -44.2976 -3.0467 39.3116 GPRESSAVG: 48249000 -14.1919 -19.1869 -42.2291 -17.1872 3.07424 -2.22237 -46.5475 -2.95544 39.9939 TIMING: 48249000 CPU: 61801, 0.00837298/step Wall: 61801, 0.00837298/step, 4.07253 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48249000 1871.8432 10425.1829 6836.7400 88.6879 -67871.4009 -566.5102 0.0000 0.0000 21996.7598 -27218.6974 310.8473 -49215.4572 -27041.7596 311.4830 184.9694 215.2588 310672.1393 9.2182 9.6254 PRESSURE: 48249500 -265.124 47.8307 109.764 47.8307 -122.272 458.371 109.764 458.371 -294.142 GPRESSURE: 48249500 -234.059 34.5384 104.521 75.7875 -38.7932 548.617 89.8671 493.192 -338.698 PRESSAVG: 48249500 -2.51971 -43.0587 -15.1993 -43.0587 15.3932 17.5767 -15.1993 17.5767 18.984 GPRESSAVG: 48249500 -1.57559 -40.4336 -14.867 -44.6625 13.995 19.2687 -13.885 16.7103 17.9026 TIMING: 48249500 CPU: 61805.2, 0.00838545/step Wall: 61805.2, 0.00838545/step, 4.07742 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48249500 1897.5585 10312.3636 6845.4732 85.0246 -67673.7613 -740.7868 0.0000 0.0000 21908.8172 -27365.3110 309.6046 -49274.1282 -27181.3048 310.6900 -227.1794 -203.8501 310812.8729 10.6191 10.1073 LDB: ============= START OF LOAD BALANCING ============== 61810.8 LDB: ============== END OF LOAD BALANCING =============== 61810.8 LDB: =============== DONE WITH MIGRATION ================ 61810.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61811.1 LDB: Largest compute 952 load 0.038607 is 13.0% of average load 0.298051 LDB: Average compute 0.010234 is 3.4% of average load 0.298051 LDB: TIME 61811.1 LOAD: AVG 0.298051 MAX 0.321426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61811.1 LOAD: AVG 0.298051 MAX 0.321426 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61811.1 LOAD: AVG 0.298051 MAX 0.314186 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61811.1 LDB: =============== DONE WITH MIGRATION ================ 61811.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48250000 WRITING COORDINATES TO RESTART FILE AT STEP 48250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48250000 190.039 -368.086 -28.6544 -368.086 -548.222 54.4586 -28.6544 54.4586 41.9829 GPRESSURE: 48250000 256.782 -276.249 -254.084 -262.742 -429.161 141.354 -164.269 26.1048 -105.238 PRESSAVG: 48250000 25.1374 -4.61731 -54.815 -4.61731 36.4098 -23.3873 -54.815 -23.3873 17.8695 GPRESSAVG: 48250000 25.1618 -8.67198 -55.3768 -3.80292 37.2927 -23.0141 -55.9188 -22.0497 17.8112 TIMING: 48250000 CPU: 61809.4, 0.00843951/step Wall: 61809.4, 0.00843952/step, 4.10254 hours remaining, 3852.328125 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: 48250000 1899.9770 10295.4790 6863.5707 83.5245 -67966.7879 -688.1926 0.0000 0.0000 21957.9660 -27554.4632 310.2991 -49512.4293 -27384.2957 309.7956 -105.4000 -92.5390 310587.7690 26.4722 26.7552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48250000 PRESSURE: 48250500 731.046 81.9518 84.7681 81.9518 -22.1363 -305.03 84.7681 -305.03 537.129 GPRESSURE: 48250500 923.057 42.3809 99.8027 100.704 -26.7564 -282.255 141.388 -143.404 434.883 PRESSAVG: 48250500 -18.8028 -50.0484 -26.1104 -50.0484 -15.2435 17.0446 -26.1104 17.0446 15.0387 GPRESSAVG: 48250500 -18.2971 -48.7897 -25.8494 -47.4902 -15.1658 17.118 -25.4802 16.3176 14.4102 TIMING: 48250500 CPU: 61813.6, 0.0084073/step Wall: 61813.6, 0.0084073/step, 4.08571 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48250500 1814.1564 10399.1839 6873.0153 71.2424 -67889.1836 -596.6490 0.0000 0.0000 21861.6559 -27466.5788 308.9381 -49328.2347 -27298.7896 309.0702 415.3463 443.7279 310225.8240 -6.3359 -6.3509 PRESSURE: 48251000 751.045 -148.83 -89.4847 -148.83 629.508 -273.943 -89.4847 -273.943 685.803 GPRESSURE: 48251000 761.4 -117.426 -17.9773 -194.408 664.795 -166.958 -124.81 -191.485 700.16 PRESSAVG: 48251000 43.3818 -21.4884 49.961 -21.4884 -26.3892 49.6136 49.961 49.6136 5.70656 GPRESSAVG: 48251000 41.4768 -22.6771 48.2656 -23.1646 -25.2554 48.8272 48.5371 50.3939 5.92083 TIMING: 48251000 CPU: 61817.8, 0.00844583/step Wall: 61817.8, 0.00844583/step, 4.10326 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48251000 1824.8130 10239.1385 6831.2198 72.9858 -68012.9029 -440.6112 0.0000 0.0000 22062.1014 -27423.2557 311.7707 -49485.3571 -27247.1563 309.4488 688.7853 708.7850 310447.7501 7.5664 7.3808 PRESSURE: 48251500 -152.851 688.285 274.303 688.285 -552.928 -217.211 274.303 -217.211 -118.867 GPRESSURE: 48251500 -165.184 518.543 210.9 594.818 -515.16 -275.232 292.906 -178.495 -130.959 PRESSAVG: 48251500 71.4295 -15.2035 33.1948 -15.2035 -45.3996 41.9461 33.1948 41.9461 24.4726 GPRESSAVG: 48251500 71.3351 -16.5852 34.4819 -16.0783 -48.3957 40.7589 35.0056 41.7457 24.2062 TIMING: 48251500 CPU: 61822.1, 0.00845634/step Wall: 61822.1, 0.00845634/step, 4.1072 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48251500 1871.9518 10452.4800 6823.3927 80.2183 -67601.8040 -854.7909 0.0000 0.0000 21860.5382 -27368.0139 308.9223 -49228.5521 -27191.2795 309.4436 -274.8818 -270.4345 309906.3009 16.8342 15.7152 LDB: ============= START OF LOAD BALANCING ============== 61824.3 LDB: ============== END OF LOAD BALANCING =============== 61824.3 LDB: =============== DONE WITH MIGRATION ================ 61824.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61824.6 LDB: Largest compute 952 load 0.041111 is 13.8% of average load 0.297580 LDB: Average compute 0.010239 is 3.4% of average load 0.297580 LDB: TIME 61824.6 LOAD: AVG 0.29758 MAX 0.317787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61824.6 LOAD: AVG 0.29758 MAX 0.317787 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61824.6 LOAD: AVG 0.29758 MAX 0.3134 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61824.6 LDB: =============== DONE WITH MIGRATION ================ 61824.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48252000 233.875 -229.944 -77.2484 -229.944 439.764 2.44837 -77.2484 2.44837 393.385 GPRESSURE: 48252000 237.858 -102.825 -19.5221 -115.25 410.126 -182.385 -207.118 127.019 493.096 PRESSAVG: 48252000 16.4169 -12.9785 -19.3147 -12.9785 3.19882 40.3305 -19.3147 40.3305 -27.3056 GPRESSAVG: 48252000 18.138 -13.7101 -19.0642 -11.8371 3.71983 40.9207 -21.5657 40.1123 -26.3704 TIMING: 48252000 CPU: 61826.3, 0.00847386/step Wall: 61826.3, 0.00847386/step, 4.11453 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48252000 1854.1772 10372.0841 6822.4331 94.2608 -67896.7041 -542.5350 0.0000 0.0000 21929.3432 -27366.9409 309.8946 -49296.2840 -27199.0670 309.9667 355.6748 380.3602 311393.7006 -2.5633 -1.5042 PRESSURE: 48252500 -153.828 120.966 134.466 120.966 296.815 -291.61 134.466 -291.61 677.948 GPRESSURE: 48252500 -5.89567 38.569 -14.9873 270.335 236.8 -256.859 24.5972 -182.4 612.254 PRESSAVG: 48252500 -9.12306 -39.7657 -4.86277 -39.7657 -87.4343 -7.04296 -4.86277 -7.04296 0.632079 GPRESSAVG: 48252500 -8.34922 -37.2266 -3.55267 -39.1749 -84.9507 -6.70148 -3.40628 -6.54112 -0.753417 TIMING: 48252500 CPU: 61830.5, 0.00845202/step Wall: 61830.5, 0.00845202/step, 4.10275 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48252500 1838.8782 10411.3236 6857.2521 79.1880 -67868.9368 -420.5060 0.0000 0.0000 21783.7104 -27319.0904 307.8366 -49102.8008 -27149.4897 310.3490 273.6449 281.0527 311921.7089 -31.9751 -31.3511 PRESSURE: 48253000 -487.12 -58.6175 -58.6687 -58.6175 -862.423 90.6235 -58.6687 90.6235 567.119 GPRESSURE: 48253000 -494.541 -93.5281 -110.274 45.7933 -894.179 322.687 -52.6986 161.679 624.634 PRESSAVG: 48253000 51.783 1.56277 -16.1922 1.56277 -25.3404 -36.9427 -16.1922 -36.9427 -16.1035 GPRESSAVG: 48253000 51.3935 4.00124 -14.4188 0.882904 -26.4342 -38.9381 -16.211 -36.2199 -15.4807 TIMING: 48253000 CPU: 61834.7, 0.00840483/step Wall: 61834.7, 0.00840483/step, 4.07868 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48253000 1871.1158 10271.9087 6892.6958 72.3048 -67830.2153 -514.0657 0.0000 0.0000 21981.7455 -27254.5105 310.6351 -49236.2560 -27081.1290 309.8508 -260.8078 -254.6953 311032.3902 3.4464 3.1596 LDB: ============= START OF LOAD BALANCING ============== 61837.8 LDB: ============== END OF LOAD BALANCING =============== 61837.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61837.8 LDB: ============= START OF LOAD BALANCING ============== 61838.1 LDB: Largest compute 754 load 0.042376 is 14.3% of average load 0.297282 LDB: Average compute 0.010212 is 3.4% of average load 0.297282 LDB: TIME 61838.1 LOAD: AVG 0.297282 MAX 0.319023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61838.1 LOAD: AVG 0.297282 MAX 0.319023 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61838.1 LOAD: AVG 0.297282 MAX 0.313532 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61838.1 LDB: =============== DONE WITH MIGRATION ================ 61838.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48253500 -37.5771 56.9727 327.641 56.9727 -501.015 -68.0772 327.641 -68.0772 173.903 GPRESSURE: 48253500 6.83022 258.314 151.843 -52.0784 -359.416 -7.36129 132.634 -78.0612 -4.75196 PRESSAVG: 48253500 71.6799 -11.6392 49.319 -11.6392 -95.9435 -56.5536 49.319 -56.5536 -38.2238 GPRESSAVG: 48253500 70.6189 -11.4893 51.6527 -12.8897 -94.7878 -55.0197 49.5766 -56.6877 -40.2055 TIMING: 48253500 CPU: 61839, 0.008478/step Wall: 61839, 0.008478/step, 4.11301 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48253500 1895.1566 10391.1665 6935.7324 91.3628 -67627.6908 -652.8776 0.0000 0.0000 21949.5168 -27017.6333 310.1797 -48967.1501 -26839.0972 311.5985 -121.5633 -119.1126 311552.3196 -20.8291 -21.4581 PRESSURE: 48254000 -329.171 -336.312 -308.544 -336.312 197.383 154.555 -308.544 154.555 390.194 GPRESSURE: 48254000 -160.899 -204.341 -465.018 -404.619 178.923 23.0605 -432.414 32.4392 259.383 PRESSAVG: 48254000 29.1125 5.77351 -27.2246 5.77351 -36.558 -43.6568 -27.2246 -43.6568 -4.10956 GPRESSAVG: 48254000 30.1457 6.91857 -28.6573 4.80109 -39.6888 -45.9622 -28.2326 -42.9366 -4.45161 TIMING: 48254000 CPU: 61843.2, 0.00845657/step Wall: 61843.2, 0.00845657/step, 4.10144 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48254000 1830.6270 10342.9062 6845.9168 75.6000 -67824.7050 -438.8090 0.0000 0.0000 22025.4346 -27143.0294 311.2525 -49168.4639 -26967.1859 311.3973 86.1355 92.4689 311787.4409 -3.8517 -4.6649 PRESSURE: 48254500 -298.811 -205.467 81.4545 -205.467 -276.466 136.105 81.4545 136.105 -269.37 GPRESSURE: 48254500 -398.052 -198.229 74.6647 -89.409 -215.528 225.377 14.2931 10.9396 -190.42 PRESSAVG: 48254500 40.6831 23.5758 -24.197 23.5758 -44.1788 -42.4102 -24.197 -42.4102 -9.64839 GPRESSAVG: 48254500 40.7131 22.4316 -24.1505 23.7502 -42.2362 -39.8501 -26.1928 -41.9166 -9.083 TIMING: 48254500 CPU: 61847.4, 0.00850027/step Wall: 61847.4, 0.00850027/step, 4.12145 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48254500 1863.3454 10396.3049 6829.5071 74.8192 -67657.5546 -682.6918 0.0000 0.0000 22006.6283 -27169.6414 310.9868 -49176.2697 -26992.5821 311.6325 -281.5492 -268.0003 311487.8700 -4.3814 -3.5354 LDB: ============= START OF LOAD BALANCING ============== 61851.4 LDB: ============== END OF LOAD BALANCING =============== 61851.4 LDB: =============== DONE WITH MIGRATION ================ 61851.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61851.7 LDB: Largest compute 754 load 0.042653 is 14.4% of average load 0.296679 LDB: Average compute 0.010209 is 3.4% of average load 0.296679 LDB: TIME 61851.7 LOAD: AVG 0.296679 MAX 0.317071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61851.7 LOAD: AVG 0.296679 MAX 0.317071 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61851.7 LOAD: AVG 0.296679 MAX 0.312229 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61851.7 LDB: =============== DONE WITH MIGRATION ================ 61851.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48255000 WRITING COORDINATES TO RESTART FILE AT STEP 48255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48255000 1068.16 258.717 -24.5418 258.717 668.06 -348.663 -24.5418 -348.663 490.405 GPRESSURE: 48255000 989.007 311.583 -184.94 227.588 719.444 -295.527 18.3381 -336.276 582.903 PRESSAVG: 48255000 67.4236 13.1179 -32.4275 13.1179 -55.1101 -0.444514 -32.4275 -0.444514 -6.83472 GPRESSAVG: 48255000 67.0819 15.1357 -32.9589 12.195 -54.6481 -3.49498 -29.2787 -4.02308 -7.21297 TIMING: 48255000 CPU: 61851.7, 0.00848937/step Wall: 61851.7, 0.00848937/step, 4.11499 hours remaining, 3852.328125 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: 48255000 1832.2174 10288.0388 6823.3845 93.1302 -67904.5575 -396.8815 0.0000 0.0000 21912.7079 -27351.9602 309.6595 -49264.6681 -27171.2449 309.7573 742.2097 763.7847 310146.9798 1.8263 1.7403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48255000 PRESSURE: 48255500 131.322 -279.803 33.2712 -279.803 -105.556 -140.377 33.2712 -140.377 55.0871 GPRESSURE: 48255500 215.292 -243.584 53.262 -208.658 -164.17 -215.545 -78.6302 -81.4789 50.6011 PRESSAVG: 48255500 88.3345 26.1792 -11.9609 26.1792 -44.0631 35.6444 -11.9609 35.6444 22.3429 GPRESSAVG: 48255500 87.3994 26.298 -13.5334 27.5031 -43.8369 36.1518 -13.116 35.0829 22.4671 TIMING: 48255500 CPU: 61856, 0.00855615/step Wall: 61856, 0.00855615/step, 4.14617 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48255500 1888.5943 10317.5587 6841.3337 79.7905 -67943.8297 -567.1101 0.0000 0.0000 22008.6769 -27374.9857 311.0157 -49383.6626 -27205.4171 309.6883 26.9513 33.9076 310465.2977 22.2048 22.0099 PRESSURE: 48256000 -559.684 -242.43 -88.5529 -242.43 85.346 -64.2118 -88.5529 -64.2118 -230.908 GPRESSURE: 48256000 -453.061 -124.797 -146.723 -238.386 101.682 -44.4436 5.61037 -214.221 -347.097 PRESSAVG: 48256000 16.667 -6.86923 94.5068 -6.86923 -18.8095 21.3057 94.5068 21.3057 2.57765 GPRESSAVG: 48256000 17.3421 -7.19972 94.046 -3.7836 -19.1573 21.2152 95.7933 21.0844 2.30301 TIMING: 48256000 CPU: 61860.2, 0.00843195/step Wall: 61860.2, 0.00843195/step, 4.08481 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48256000 1920.5903 10412.7061 6859.2778 71.6322 -67527.4482 -738.8078 0.0000 0.0000 21925.1248 -27076.9247 309.8350 -49002.0496 -26902.9006 309.9872 -235.0820 -232.8251 311376.9530 0.1451 0.1626 LDB: ============= START OF LOAD BALANCING ============== 61864.9 LDB: ============== END OF LOAD BALANCING =============== 61864.9 LDB: =============== DONE WITH MIGRATION ================ 61864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61865.3 LDB: Largest compute 952 load 0.041054 is 13.8% of average load 0.297419 LDB: Average compute 0.010212 is 3.4% of average load 0.297419 LDB: TIME 61865.3 LOAD: AVG 0.297419 MAX 0.323845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61865.3 LOAD: AVG 0.297419 MAX 0.323845 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61865.3 LOAD: AVG 0.297419 MAX 0.313317 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61865.3 LDB: =============== DONE WITH MIGRATION ================ 61865.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48256500 733.53 294.232 366.81 294.232 -492.302 -155.629 366.81 -155.629 541.79 GPRESSURE: 48256500 595.398 205.716 236.104 221.093 -279.587 -50.2554 466.13 -249.024 521.646 PRESSAVG: 48256500 -23.0357 -10.0153 92.6638 -10.0153 -1.11722 -15.1122 92.6638 -15.1122 7.63638 GPRESSAVG: 48256500 -24.6118 -10.1411 94.174 -10.8024 0.729202 -14.9633 92.2108 -16.2481 8.82311 TIMING: 48256500 CPU: 61864.4, 0.00842611/step Wall: 61864.4, 0.00842611/step, 4.08081 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48256500 1898.4510 10389.0772 6824.5739 98.0116 -67602.7158 -740.5522 0.0000 0.0000 21951.1549 -27181.9995 310.2029 -49133.1545 -27004.9659 311.1746 261.0059 279.1523 310895.3922 -5.5055 -5.0198 PRESSURE: 48257000 -173.672 18.2165 -426.487 18.2165 355.486 -172.254 -426.487 -172.254 507.866 GPRESSURE: 48257000 -3.5297 291.191 -398.473 -44.1413 311.09 -238.448 -382.783 30.0635 464.773 PRESSAVG: 48257000 26.4233 -16.9583 -0.951946 -16.9583 -117.396 1.73862 -0.951946 1.73862 -45.0822 GPRESSAVG: 48257000 25.828 -16.3222 0.230814 -16.2101 -119.057 0.902955 -0.881315 4.36809 -46.5187 TIMING: 48257000 CPU: 61868.6, 0.00838871/step Wall: 61868.6, 0.00838871/step, 4.06153 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48257000 1941.3447 10473.5790 6879.9358 81.5553 -67766.8416 -734.9596 0.0000 0.0000 22031.2206 -27094.1659 311.3343 -49125.3864 -26925.6273 310.7468 229.8936 257.4442 310898.7478 -45.3515 -46.5824 PRESSURE: 48257500 -214.266 -115.581 -195.099 -115.581 -776.489 -28.1632 -195.099 -28.1632 397.477 GPRESSURE: 48257500 -242.732 -86.8847 -100.295 118.533 -491.122 157.265 -166.938 -105.7 223.626 PRESSAVG: 48257500 -5.01039 -25.1286 -3.81376 -25.1286 5.50028 -27.3547 -3.81376 -27.3547 4.29939 GPRESSAVG: 48257500 -5.583 -27.4294 -3.41217 -24.2246 6.05566 -24.8504 -3.09469 -29.9746 4.82001 TIMING: 48257500 CPU: 61872.8, 0.0083671/step Wall: 61872.8, 0.0083671/step, 4.04991 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48257500 1843.3535 10391.9199 6879.4702 83.8151 -67992.8050 -600.4078 0.0000 0.0000 22095.5077 -27299.1464 312.2428 -49394.6540 -27123.2030 310.8402 -197.7594 -170.0759 311022.7999 1.5964 1.7642 LDB: ============= START OF LOAD BALANCING ============== 61878.4 LDB: ============== END OF LOAD BALANCING =============== 61878.4 LDB: =============== DONE WITH MIGRATION ================ 61878.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61878.7 LDB: Largest compute 754 load 0.039250 is 13.2% of average load 0.296698 LDB: Average compute 0.010227 is 3.4% of average load 0.296698 LDB: TIME 61878.7 LOAD: AVG 0.296698 MAX 0.32521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61878.7 LOAD: AVG 0.296698 MAX 0.32521 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61878.7 LOAD: AVG 0.296698 MAX 0.31203 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61878.7 LDB: =============== DONE WITH MIGRATION ================ 61878.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48258000 -134.42 -373.057 161.857 -373.057 143.764 -151.573 161.857 -151.573 -748.777 GPRESSURE: 48258000 -200.341 -579.531 349.508 -476.51 97.7288 -234.909 50.1503 -5.08278 -591.738 PRESSAVG: 48258000 9.13334 49.1811 -7.8211 49.1811 -64.9929 -26.2338 -7.8211 -26.2338 30.985 GPRESSAVG: 48258000 8.51705 50.0239 -9.24799 50.8913 -67.4867 -28.196 -7.44284 -24.2944 29.655 TIMING: 48258000 CPU: 61877, 0.00842668/step Wall: 61877, 0.00842668/step, 4.07758 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48258000 1826.4428 10462.1284 6894.5222 81.1114 -67663.6097 -796.8325 0.0000 0.0000 21773.8861 -27422.3513 307.6978 -49196.2374 -27250.9293 310.3027 -246.4777 -231.4499 310448.4419 -8.2915 -9.7715 PRESSURE: 48258500 -62.6288 -104.681 -236.424 -104.681 -82.6927 -136.534 -236.424 -136.534 56.5201 GPRESSURE: 48258500 -1.58733 -259.502 -235.401 -79.1543 18.5672 -11.1894 -177.611 -346.459 -10.5334 PRESSAVG: 48258500 -7.61541 11.1816 -24.2819 11.1816 -30.5191 -50.9664 -24.2819 -50.9664 46.8184 GPRESSAVG: 48258500 -6.39014 10.4229 -25.7832 10.9955 -29.4206 -48.4709 -20.7199 -51.2366 46.4356 TIMING: 48258500 CPU: 61881.2, 0.00839687/step Wall: 61881.2, 0.00839687/step, 4.06198 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48258500 1884.8360 10409.4682 6876.7258 91.9968 -67528.4953 -734.9064 0.0000 0.0000 21766.5949 -27233.7800 307.5947 -49000.3750 -27067.1509 310.0372 -29.6005 2.1488 310878.5933 2.8946 3.5416 PRESSURE: 48259000 499.548 -343.841 364.675 -343.841 -270.407 117.59 364.675 117.59 103.114 GPRESSURE: 48259000 357.059 -377.406 329.091 -344.886 -102.006 337.564 227.564 151.308 105.148 PRESSAVG: 48259000 29.0032 -27.2297 45.1513 -27.2297 -21.8603 -6.37536 45.1513 -6.37536 -30.4025 GPRESSAVG: 48259000 26.2286 -25.5932 46.8683 -27.708 -19.2718 -6.1802 44.0243 -3.93271 -30.142 TIMING: 48259000 CPU: 61885.4, 0.00838953/step Wall: 61885.4, 0.00838954/step, 4.05727 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48259000 1831.7750 10360.7242 6848.3406 80.1422 -68097.0659 -514.4320 0.0000 0.0000 21777.0676 -27713.4485 307.7427 -49490.5161 -27546.2449 309.4901 110.7518 120.0672 309970.4647 -7.7532 -7.7284 PRESSURE: 48259500 390.671 165.171 -58.0025 165.171 -27.1428 -215.153 -58.0025 -215.153 515.509 GPRESSURE: 48259500 436.829 157.297 -173.388 30.3533 -45.3332 -105.352 79.4661 16.6935 556.353 PRESSAVG: 48259500 41.7717 -1.87891 57.7683 -1.87891 16.1694 -16.6528 57.7683 -16.6528 -8.83934 GPRESSAVG: 48259500 42.726 -2.31847 57.9524 -2.98967 14.8322 -16.8685 56.7055 -16.8665 -7.49647 TIMING: 48259500 CPU: 61889.6, 0.00843569/step Wall: 61889.6, 0.00843569/step, 4.07842 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48259500 1865.0589 10480.3270 6863.6090 90.2438 -67998.7754 -557.9542 0.0000 0.0000 21829.0124 -27428.4785 308.4768 -49257.4910 -27263.8585 309.4751 293.0126 315.9498 309601.3364 16.3673 16.6872 LDB: ============= START OF LOAD BALANCING ============== 61891.8 LDB: ============== END OF LOAD BALANCING =============== 61891.8 LDB: =============== DONE WITH MIGRATION ================ 61891.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61892.2 LDB: Largest compute 754 load 0.042084 is 14.1% of average load 0.297989 LDB: Average compute 0.010242 is 3.4% of average load 0.297989 LDB: TIME 61892.2 LOAD: AVG 0.297989 MAX 0.319604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61892.2 LOAD: AVG 0.297989 MAX 0.319604 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61892.2 LOAD: AVG 0.297989 MAX 0.314041 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61892.2 LDB: =============== DONE WITH MIGRATION ================ 61892.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48260000 WRITING COORDINATES TO RESTART FILE AT STEP 48260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48260000 194.511 -283.538 -421.908 -283.538 365.409 301.937 -421.908 301.937 -80.9132 GPRESSURE: 48260000 119.29 -244.954 -295.605 -59.5054 313.092 192.997 -424.414 148.535 57.6209 PRESSAVG: 48260000 -33.684 -15.2233 10.1738 -15.2233 50.5579 -12.7455 10.1738 -12.7455 33.6042 GPRESSAVG: 48260000 -33.3469 -15.8773 11.6315 -14.2513 51.6433 -13.5022 10.5959 -11.8748 33.416 TIMING: 48260000 CPU: 61893.8, 0.00847694/step Wall: 61893.8, 0.00847694/step, 4.09719 hours remaining, 3852.328125 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: 48260000 1906.8306 10448.3598 6841.2018 84.2216 -68106.6385 -493.0894 0.0000 0.0000 21917.9911 -27401.1231 309.7342 -49319.1141 -27233.9167 309.7406 159.6688 163.3342 310341.4551 16.8260 17.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48260000 PRESSURE: 48260500 -363.473 -218.356 -81.3532 -218.356 -460.484 -38.3779 -81.3532 -38.3779 439.641 GPRESSURE: 48260500 -362.858 -326.242 54.6158 -200.308 -349.826 -47.1898 114.349 96.4605 343.593 PRESSAVG: 48260500 3.85216 -25.8425 -1.01811 -25.8425 -16.6493 -6.37788 -1.01811 -6.37788 17.383 GPRESSAVG: 48260500 3.70941 -26.6791 0.793522 -26.2365 -16.1273 -4.60755 -4.93757 -6.95762 16.3373 TIMING: 48260500 CPU: 61898.1, 0.00856635/step Wall: 61898.1, 0.00856635/step, 4.13921 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48260500 1872.5286 10349.3582 6881.1304 73.4684 -67824.9706 -675.7193 0.0000 0.0000 21976.8216 -27347.3827 310.5656 -49324.2043 -27171.9731 309.5207 -128.1054 -123.0304 312142.6170 1.5286 1.3065 PRESSURE: 48261000 495.416 -74.5198 -65.776 -74.5198 -201.077 324.687 -65.776 324.687 -856.491 GPRESSURE: 48261000 329.901 -108.182 -127.046 101.107 -119.957 264.872 -203.999 -70.4332 -718.665 PRESSAVG: 48261000 -24.6946 -0.846699 -1.16014 -0.846699 24.7146 -72.7849 -1.16014 -72.7849 2.1246 GPRESSAVG: 48261000 -22.4195 0.750928 -4.04345 -1.45563 24.7951 -72.0823 0.0285226 -72.6803 1.56816 TIMING: 48261000 CPU: 61902.3, 0.00843598/step Wall: 61902.3, 0.00843598/step, 4.07505 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48261000 1828.9922 10262.1486 6869.9662 83.7697 -67754.3170 -692.5279 0.0000 0.0000 22002.2857 -27399.6826 310.9254 -49401.9682 -27220.8687 309.9524 -187.3839 -169.5734 311244.2771 0.7149 1.3146 LDB: ============= START OF LOAD BALANCING ============== 61905.4 LDB: ============== END OF LOAD BALANCING =============== 61905.4 LDB: =============== DONE WITH MIGRATION ================ 61905.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61905.8 LDB: Largest compute 952 load 0.041723 is 14.0% of average load 0.297622 LDB: Average compute 0.010231 is 3.4% of average load 0.297622 LDB: TIME 61905.8 LOAD: AVG 0.297622 MAX 0.329666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61905.8 LOAD: AVG 0.297622 MAX 0.329666 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61905.8 LOAD: AVG 0.297622 MAX 0.313233 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61905.8 LDB: =============== DONE WITH MIGRATION ================ 61905.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48261500 36.1407 221.617 -5.70227 221.617 242.934 -317.738 -5.70227 -317.738 134.151 GPRESSURE: 48261500 116.527 67 63.1301 -112.475 264.215 -347.042 -119.282 -198.502 132.69 PRESSAVG: 48261500 5.96381 20.8091 -25.9852 20.8091 -21.5819 8.69507 -25.9852 8.69507 43.718 GPRESSAVG: 48261500 8.05442 18.2739 -23.5973 19.5412 -22.9963 8.80353 -24.5862 10.1845 44.3081 TIMING: 48261500 CPU: 61906.6, 0.00845481/step Wall: 61906.6, 0.00845481/step, 4.08297 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48261500 1878.7693 10397.2187 6925.4182 84.5427 -67577.1594 -574.6093 0.0000 0.0000 22053.4179 -26812.4020 311.6480 -48865.8199 -26638.7556 310.0548 137.7419 171.1444 309542.4132 9.3666 9.7887 PRESSURE: 48262000 223.392 -78.7144 -140.361 -78.7144 212.373 -301.068 -140.361 -301.068 -92.5672 GPRESSURE: 48262000 261.009 -102.945 -7.88413 -247.568 131.545 -160.53 -194.182 -337.483 -91.0297 PRESSAVG: 48262000 8.34434 27.038 -8.44291 27.038 30.372 29.3238 -8.44291 29.3238 20.2181 GPRESSAVG: 48262000 7.12438 28.4835 -8.43494 23.8475 32.3221 31.3671 -8.57488 30.0012 20.8089 TIMING: 48262000 CPU: 61910.8, 0.00838537/step Wall: 61910.8, 0.00838537/step, 4.04827 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48262000 1941.6023 10460.7972 6874.3013 97.4315 -67493.3342 -728.8328 0.0000 0.0000 22165.7987 -26682.2360 313.2361 -48848.0348 -26505.9316 313.3990 114.3992 100.5081 311225.8076 19.6448 20.0851 PRESSURE: 48262500 -544.986 195.099 123.885 195.099 -265.972 -238.198 123.885 -238.198 -67.2956 GPRESSURE: 48262500 -512.093 168.967 83.6271 177.309 -287.725 -181.938 22.2821 -227.198 -36.8103 PRESSAVG: 48262500 -0.613683 -12.2368 21.5155 -12.2368 -76.9239 7.18409 21.5155 7.18409 -13.4892 GPRESSAVG: 48262500 -2.18578 -14.9556 20.3994 -10.6593 -76.8358 8.17461 21.5376 7.0832 -12.8205 TIMING: 48262500 CPU: 61914.9, 0.00838475/step Wall: 61914.9, 0.00838475/step, 4.0468 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48262500 1880.6025 10399.6762 6846.9072 90.6597 -67544.8828 -675.2266 0.0000 0.0000 22049.7104 -26952.5533 311.5956 -49002.2637 -26773.7487 311.7314 -292.7511 -278.8762 312595.8940 -30.3423 -30.6140 LDB: ============= START OF LOAD BALANCING ============== 61918.9 LDB: ============== END OF LOAD BALANCING =============== 61918.9 LDB: =============== DONE WITH MIGRATION ================ 61918.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61919.2 LDB: Largest compute 952 load 0.041981 is 14.1% of average load 0.296771 LDB: Average compute 0.010193 is 3.4% of average load 0.296771 LDB: TIME 61919.2 LOAD: AVG 0.296771 MAX 0.322242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61919.2 LOAD: AVG 0.296771 MAX 0.322242 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61919.2 LOAD: AVG 0.296771 MAX 0.312959 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61919.2 LDB: =============== DONE WITH MIGRATION ================ 61919.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48263000 269.949 342.868 144.616 342.868 -14.0987 269.453 144.616 269.453 -124.68 GPRESSURE: 48263000 171.291 330.289 138.714 348.77 58.1177 308.946 -165.591 138.02 -105.144 PRESSAVG: 48263000 -61.1043 -70.1294 40.3216 -70.1294 -16.3041 44.8942 40.3216 44.8942 -16.2074 GPRESSAVG: 48263000 -61.5687 -70.2914 40.9004 -69.6864 -18.0186 42.8474 39.7302 42.9164 -14.6569 TIMING: 48263000 CPU: 61919.2, 0.00841656/step Wall: 61919.2, 0.00841656/step, 4.06099 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48263000 1903.4604 10402.6805 6886.9314 109.7846 -67546.7247 -661.4109 0.0000 0.0000 22067.4358 -26837.8429 311.8461 -48905.2787 -26661.5944 311.6499 43.7232 41.4218 312576.5897 -31.2053 -31.4147 PRESSURE: 48263500 -798.163 -552.19 237.812 -552.19 -281.709 -203.03 237.812 -203.03 317.367 GPRESSURE: 48263500 -588.255 -470.842 172.159 -486.4 -328.074 -286.457 188.103 -362.869 157.153 PRESSAVG: 48263500 -33.154 15.1108 -31.4484 15.1108 -19.5379 33.1254 -31.4484 33.1254 -5.59529 GPRESSAVG: 48263500 -35.6729 17.5106 -32.6157 13.8322 -19.5903 34.1925 -30.5705 34.4517 -6.89134 TIMING: 48263500 CPU: 61923.4, 0.00839207/step Wall: 61923.4, 0.00839207/step, 4.04801 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48263500 1889.0361 10341.5377 6856.2272 91.0549 -67530.4746 -692.8041 0.0000 0.0000 21918.1955 -27127.2272 309.7371 -49045.4226 -26966.9808 311.5078 -254.1684 -253.0586 311264.8436 -19.4290 -20.7182 PRESSURE: 48264000 303.104 358.959 -112.942 358.959 -0.665982 -260.89 -112.942 -260.89 403.018 GPRESSURE: 48264000 221.168 399.168 -157.32 291.049 -61.2776 -211.454 -248.251 -326.923 504.303 PRESSAVG: 48264000 -21.8838 -28.5356 -12.3756 -28.5356 5.42874 -46.9436 -12.3756 -46.9436 -8.88154 GPRESSAVG: 48264000 -22.8323 -29.4227 -13.1295 -29.4985 4.00782 -47.7088 -13.4088 -45.0967 -8.42152 TIMING: 48264000 CPU: 61927.5, 0.0083858/step Wall: 61927.5, 0.0083858/step, 4.04382 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48264000 1856.9444 10388.5865 6823.2836 77.1236 -67703.6831 -586.8982 0.0000 0.0000 21906.6850 -27237.9581 309.5744 -49144.6431 -27075.1217 310.1730 235.1519 221.3978 310731.1112 -8.4455 -9.0820 LDB: ============= START OF LOAD BALANCING ============== 61932.3 LDB: ============== END OF LOAD BALANCING =============== 61932.3 LDB: =============== DONE WITH MIGRATION ================ 61932.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61932.6 LDB: Largest compute 952 load 0.042924 is 14.4% of average load 0.298857 LDB: Average compute 0.010225 is 3.4% of average load 0.298857 LDB: TIME 61932.6 LOAD: AVG 0.298857 MAX 0.323738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61932.6 LOAD: AVG 0.298857 MAX 0.323738 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61932.6 LOAD: AVG 0.298857 MAX 0.315187 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61932.6 LDB: =============== DONE WITH MIGRATION ================ 61932.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48264500 114.152 31.4116 349.434 31.4116 367.836 -202.685 349.434 -202.685 351.028 GPRESSURE: 48264500 362.378 183.209 134.763 -187.817 363.008 -286.584 406.172 -142.663 175.528 PRESSAVG: 48264500 27.3876 55.2417 -13.4357 55.2417 -25.5924 6.11374 -13.4357 6.11374 8.20043 GPRESSAVG: 48264500 29.7178 54.8699 -15.6346 54.0219 -25.5683 4.97283 -14.8316 6.09154 10.1026 TIMING: 48264500 CPU: 61931.8, 0.00841907/step Wall: 61931.8, 0.00841907/step, 4.05869 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48264500 1862.7963 10513.7047 6849.7164 81.1639 -67805.1569 -556.0085 0.0000 0.0000 22022.2194 -27031.5646 311.2071 -49053.7841 -26852.6815 311.1538 277.6719 300.3048 311050.0523 3.3319 4.7507 WRITING COORDINATES TO DCD FILE AT STEP 48265000 WRITING COORDINATES TO RESTART FILE AT STEP 48265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48265000 -185.214 253.143 -288.671 253.143 -314.583 -54.8858 -288.671 -54.8858 -120.604 GPRESSURE: 48265000 -55.191 156.789 -313.098 183.306 -300.743 -85.6441 -422.944 91.739 -187.465 PRESSAVG: 48265000 42.6042 -33.8443 14.1018 -33.8443 -61.9577 5.4595 14.1018 5.4595 -7.1772 GPRESSAVG: 48265000 40.3882 -33.3575 15.204 -34.269 -62.7293 3.69628 14.5877 5.84908 -6.74146 TIMING: 48265000 CPU: 61935.9, 0.00834466/step Wall: 61935.9, 0.00834466/step, 4.02166 hours remaining, 3852.328125 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: 48265000 1830.9763 10341.7641 6825.3798 65.0279 -67601.4219 -501.3675 0.0000 0.0000 21979.5831 -27060.0582 310.6046 -49039.6414 -26885.1601 312.0533 -206.8003 -181.1329 312428.7219 -8.8436 -9.6942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48265000 PRESSURE: 48265500 125.067 -273.846 50.2518 -273.846 -65.0845 321.769 50.2518 321.769 -597.567 GPRESSURE: 48265500 169.347 -290.907 132.758 -292.925 -61.1723 351.219 168.609 294.511 -652.025 PRESSAVG: 48265500 141.741 0.442824 -4.20473 0.442824 -94.6969 -78.1408 -4.20473 -78.1408 0.296117 GPRESSAVG: 48265500 139.924 -0.826901 -3.92734 -0.614046 -94.4841 -76.2648 -4.32668 -77.7156 2.67316 TIMING: 48265500 CPU: 61940.1, 0.00838067/step Wall: 61940.1, 0.00838067/step, 4.03785 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48265500 1862.2836 10377.9310 6846.9360 72.2482 -67301.5106 -852.3210 0.0000 0.0000 21887.3419 -27107.0909 309.3011 -48994.4328 -26929.2594 310.6498 -179.1948 -181.2833 310973.8081 15.7802 16.0375 LDB: ============= START OF LOAD BALANCING ============== 61945.7 LDB: ============== END OF LOAD BALANCING =============== 61945.7 LDB: =============== DONE WITH MIGRATION ================ 61945.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61946 LDB: Largest compute 952 load 0.043773 is 14.7% of average load 0.296825 LDB: Average compute 0.010227 is 3.4% of average load 0.296825 LDB: TIME 61946 LOAD: AVG 0.296825 MAX 0.318052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61946 LOAD: AVG 0.296825 MAX 0.318052 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61946 LOAD: AVG 0.296825 MAX 0.31306 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61946 LDB: =============== DONE WITH MIGRATION ================ 61946 Info: useSync: 1 useProxySync: 0 PRESSURE: 48266000 81.3772 125.434 369.641 125.434 -148.371 -616.045 369.641 -616.045 433.539 GPRESSURE: 48266000 99.6682 -1.93041 430.341 126.602 34.0657 -578.707 287.135 -439.993 303.963 PRESSAVG: 48266000 91.7536 -29.1464 6.81292 -29.1464 -106.59 -61.2816 6.81292 -61.2816 -17.7585 GPRESSAVG: 48266000 94.5142 -27.9652 7.12118 -29.0157 -105.718 -62.0678 5.73989 -63.3869 -20.8611 TIMING: 48266000 CPU: 61944.3, 0.00838544/step Wall: 61944.3, 0.00838544/step, 4.03899 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48266000 1883.3180 10496.1410 6922.4343 88.7141 -68010.7202 -514.3754 0.0000 0.0000 22056.3896 -27078.0985 311.6900 -49134.4881 -26889.5780 310.6806 122.1817 145.8988 311072.6662 -10.8650 -10.6883 PRESSURE: 48266500 -620.153 221.232 243.69 221.232 80.5264 -181.32 243.69 -181.32 -203.371 GPRESSURE: 48266500 -454.112 188.485 134.701 280.16 -25.6291 -213.449 292.377 5.61754 -223.327 PRESSAVG: 48266500 -33.4083 10.9084 40.8602 10.9084 29.6524 0.588907 40.8602 0.588907 18.4898 GPRESSAVG: 48266500 -32.5388 9.39964 43.1674 11.4576 27.9821 0.251672 41.2214 2.67699 19.5331 TIMING: 48266500 CPU: 61948.5, 0.00841879/step Wall: 61948.5, 0.00841879/step, 4.05388 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48266500 1913.0647 10471.5650 6846.1712 85.1863 -67879.7073 -568.1933 0.0000 0.0000 21982.8055 -27149.1078 310.6501 -49131.9133 -26980.0139 311.0758 -247.6659 -234.3561 310881.8427 4.9113 4.9921 PRESSURE: 48267000 -405.522 216.944 12.4841 216.944 -623.408 -26.0946 12.4841 -26.0946 -969.876 GPRESSURE: 48267000 -286.567 491.673 65.9945 402.654 -636.875 31.208 -33.3242 -17.6814 -1018.87 PRESSAVG: 48267000 37.7712 8.42747 43.7288 8.42747 -24.2393 -58.6921 43.7288 -58.6921 -34.0367 GPRESSAVG: 48267000 37.626 9.66478 44.0388 9.57287 -23.5385 -60.0531 42.092 -59.1935 -33.8819 TIMING: 48267000 CPU: 61952.7, 0.00840972/step Wall: 61952.7, 0.00840972/step, 4.04835 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48267000 1861.4266 10332.0324 6875.9243 83.5065 -67486.1479 -811.5090 0.0000 0.0000 21841.5683 -27303.1988 308.6542 -49144.7671 -27130.3508 309.9636 -666.2685 -647.4368 311577.2112 -6.8349 -6.5981 PRESSURE: 48267500 16.3718 -48.399 -200.89 -48.399 -470.133 -205.408 -200.89 -205.408 241.342 GPRESSURE: 48267500 60.2506 -135.887 -189.229 -108.822 -485.62 -184.385 -333.752 -176.701 230.654 PRESSAVG: 48267500 62.9806 69.0983 -1.07713 69.0983 -49.5362 -40.4844 -1.07713 -40.4844 3.64221 GPRESSAVG: 48267500 61.8326 70.0816 -2.03174 69.3433 -49.7306 -40.7625 0.660413 -42.4871 3.78118 TIMING: 48267500 CPU: 61956.9, 0.00839477/step Wall: 61956.9, 0.00839477/step, 4.03998 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48267500 1910.4853 10315.8187 6798.6755 82.7848 -67921.9674 -541.6294 0.0000 0.0000 21956.4190 -27399.4135 310.2772 -49355.8325 -27233.3649 310.4155 -70.8062 -64.9052 310947.9304 5.6955 5.2944 LDB: ============= START OF LOAD BALANCING ============== 61959.2 LDB: ============== END OF LOAD BALANCING =============== 61959.2 LDB: =============== DONE WITH MIGRATION ================ 61959.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61959.5 LDB: Largest compute 952 load 0.040647 is 13.7% of average load 0.297177 LDB: Average compute 0.010217 is 3.4% of average load 0.297177 LDB: TIME 61959.5 LOAD: AVG 0.297177 MAX 0.325167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61959.5 LOAD: AVG 0.297177 MAX 0.325167 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61959.5 LOAD: AVG 0.297177 MAX 0.313187 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61959.5 LDB: =============== DONE WITH MIGRATION ================ 61959.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48268000 502.563 309.016 114.103 309.016 -321.979 -78.7243 114.103 -78.7243 -42.0783 GPRESSURE: 48268000 268.435 217.884 146.628 162.366 -83.0011 -180.449 55.1908 -50.8305 -12.4864 PRESSAVG: 48268000 60.7287 105.614 26.7117 105.614 -43.3346 -5.4962 26.7117 -5.4962 -30.6654 GPRESSAVG: 48268000 60.8296 106.525 24.6174 103.126 -44.3861 -6.59989 26.4069 -4.33295 -30.6114 TIMING: 48268000 CPU: 61961.1, 0.00839109/step Wall: 61961.1, 0.00839109/step, 4.03704 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48268000 1848.9538 10281.7616 6892.3320 91.6651 -67695.1370 -672.0230 0.0000 0.0000 22087.4670 -27164.9806 312.1291 -49252.4476 -26994.1339 309.6176 46.1684 57.6493 311628.0270 -4.4238 -4.7227 PRESSURE: 48268500 -429.131 -37.4679 -135.996 -37.4679 -88.3863 20.974 -135.996 20.974 578.509 GPRESSURE: 48268500 -279.5 -151.351 -117.587 59.2222 -236.157 -6.44094 -195.566 118.426 658.065 PRESSAVG: 48268500 57.2046 41.6427 -38.134 41.6427 -39.2842 -40.0926 -38.134 -40.0926 32.0773 GPRESSAVG: 48268500 57.6988 39.5785 -37.4173 44.5557 -40.7699 -38.9063 -38.0522 -40.8606 34.1941 TIMING: 48268500 CPU: 61965.3, 0.00832579/step Wall: 61965.3, 0.00832579/step, 4.00447 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48268500 1808.5800 10380.5212 6872.9760 78.7789 -67369.4587 -930.8426 0.0000 0.0000 21885.7721 -27273.6731 309.2789 -49159.4452 -27096.4688 309.7626 20.3307 47.4692 312028.8281 16.6659 17.0410 PRESSURE: 48269000 -34.3789 380.163 499.802 380.163 5.83214 218.636 499.802 218.636 -148.504 GPRESSURE: 48269000 7.8868 443.252 487.307 299.435 13.7024 160.658 455.946 235.9 -188.369 PRESSAVG: 48269000 -74.1306 18.0238 -55.924 18.0238 46.2905 -28.6298 -55.924 -28.6298 -3.45709 GPRESSAVG: 48269000 -73.4435 19.1 -55.3079 19.0842 47.1842 -29.7168 -55.3548 -28.4996 -3.75056 TIMING: 48269000 CPU: 61969.5, 0.00837536/step Wall: 61969.5, 0.00837536/step, 4.02715 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48269000 1897.8756 10411.2641 6798.1964 78.8637 -67628.2471 -673.2749 0.0000 0.0000 22014.3493 -27100.9730 311.0959 -49115.3223 -26923.2995 310.6572 -59.0168 -55.5932 310646.8258 -10.4324 -10.0033 LDB: ============= START OF LOAD BALANCING ============== 61972.5 LDB: ============== END OF LOAD BALANCING =============== 61972.5 LDB: =============== DONE WITH MIGRATION ================ 61972.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61972.9 LDB: Largest compute 952 load 0.040408 is 13.6% of average load 0.297946 LDB: Average compute 0.010222 is 3.4% of average load 0.297946 LDB: TIME 61972.9 LOAD: AVG 0.297946 MAX 0.323848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61972.9 LOAD: AVG 0.297946 MAX 0.323848 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61972.9 LOAD: AVG 0.297946 MAX 0.313724 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61972.9 LDB: =============== DONE WITH MIGRATION ================ 61972.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48269500 173.8 -123.327 -259.75 -123.327 88.1915 20.0311 -259.75 20.0311 -591.005 GPRESSURE: 48269500 251.106 78.9004 -175.567 -293.206 39.2349 -13.8519 -247.004 94.7648 -534.712 PRESSAVG: 48269500 -14.0134 32.9851 -32.7678 32.9851 26.2976 50.3612 -32.7678 50.3612 8.10153 GPRESSAVG: 48269500 -13.2234 34.4583 -34.1854 32.6364 26.2312 50.7776 -33.8917 49.295 9.10116 TIMING: 48269500 CPU: 61973.7, 0.00840917/step Wall: 61973.7, 0.00840917/step, 4.04224 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48269500 1843.6685 10385.6402 6880.7094 83.5820 -67576.8095 -643.7860 0.0000 0.0000 21781.1621 -27245.8334 307.8006 -49026.9955 -27074.7737 311.2119 -109.6714 -81.4567 310565.8511 6.7952 7.3696 WRITING COORDINATES TO DCD FILE AT STEP 48270000 WRITING COORDINATES TO RESTART FILE AT STEP 48270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48270000 -772.634 -13.3641 278.929 -13.3641 -938.389 608.189 278.929 608.189 -608.284 GPRESSURE: 48270000 -621.08 95.4426 189.722 -174.922 -894.896 550.798 162.409 654.14 -721.442 PRESSAVG: 48270000 1.87141 61.7291 69.1892 61.7291 -38.3603 14.6973 69.1892 14.6973 4.60925 GPRESSAVG: 48270000 3.95176 60.3356 71.9534 62.1449 -38.536 14.069 70.1081 15.4207 4.96843 TIMING: 48270000 CPU: 61977.9, 0.00842641/step Wall: 61977.9, 0.00842641/step, 4.04936 hours remaining, 3852.328125 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: 48270000 1911.2950 10429.7367 6871.1999 106.6979 -67531.2374 -896.4483 0.0000 0.0000 21908.2236 -27200.5326 309.5962 -49108.7561 -27027.6942 311.2601 -773.1023 -745.8062 311084.9352 -10.6265 -9.8719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48270000 PRESSURE: 48270500 -176.782 -148.224 9.92785 -148.224 -235.315 121.904 9.92785 121.904 -166.117 GPRESSURE: 48270500 -283.753 -319.388 77.5335 -60.0865 -225.992 412.604 104.078 133.523 -4.17983 PRESSAVG: 48270500 49.5074 22.3333 18.838 22.3333 -97.3155 -8.27732 18.838 -8.27732 1.55819 GPRESSAVG: 48270500 48.8953 21.5319 19.0673 20.9641 -97.0045 -8.3941 20.3244 -9.14399 1.35844 TIMING: 48270500 CPU: 61982.1, 0.00845681/step Wall: 61982.1, 0.00845681/step, 4.06279 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48270500 1839.9759 10369.5655 6783.6798 86.6310 -67962.3646 -577.7759 0.0000 0.0000 21945.1785 -27515.1099 310.1184 -49460.2884 -27359.2037 309.3803 -192.7378 -171.3085 310109.8474 -15.4166 -15.5836 LDB: ============= START OF LOAD BALANCING ============== 61986 LDB: ============== END OF LOAD BALANCING =============== 61986 LDB: =============== DONE WITH MIGRATION ================ 61986 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61986.4 LDB: Largest compute 754 load 0.042035 is 14.1% of average load 0.297284 LDB: Average compute 0.010248 is 3.4% of average load 0.297284 LDB: TIME 61986.4 LOAD: AVG 0.297284 MAX 0.325897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61986.4 LOAD: AVG 0.297284 MAX 0.325897 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61986.4 LOAD: AVG 0.297284 MAX 0.312438 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61986.4 LDB: =============== DONE WITH MIGRATION ================ 61986.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48271000 -566.774 -377.928 -205.468 -377.928 -90.2008 193.958 -205.468 193.958 518.095 GPRESSURE: 48271000 -394.975 -439.952 -272.922 -235.623 -121.947 199.986 -322.344 274.002 429.92 PRESSAVG: 48271000 37.9084 30.5651 12.4125 30.5651 -79.9274 -28.0931 12.4125 -28.0931 3.1339 GPRESSAVG: 48271000 37.6457 33.3701 9.49572 28.4651 -79.4126 -28.0718 10.058 -27.3897 1.82784 TIMING: 48271000 CPU: 61986.3, 0.00842181/step Wall: 61986.3, 0.00842181/step, 4.04481 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48271000 1791.8685 10355.4033 6811.1811 74.5604 -67469.3587 -823.2268 0.0000 0.0000 21923.8911 -27335.6810 309.8176 -49259.5721 -27167.2575 309.9400 -46.2932 -29.0008 311056.3420 -12.9617 -13.3130 PRESSURE: 48271500 102.337 -292.436 -96.1594 -292.436 -218.409 144.076 -96.1594 144.076 -77.1242 GPRESSURE: 48271500 161.017 -215.308 33.1707 -147.108 -280.281 92.3808 -117.532 206.758 34.5584 PRESSAVG: 48271500 38.4597 -5.46986 35.5709 -5.46986 2.6048 32.8896 35.5709 32.8896 1.99349 GPRESSAVG: 48271500 37.7666 -6.65879 35.0467 -4.91482 2.6861 32.3036 35.8417 31.7172 2.6004 TIMING: 48271500 CPU: 61990.5, 0.00834551/step Wall: 61990.5, 0.00834551/step, 4.00701 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48271500 1854.9842 10242.5497 6872.2031 83.0861 -67596.0357 -693.7197 0.0000 0.0000 21909.1107 -27327.8217 309.6087 -49236.9324 -27148.4525 309.5850 -64.3987 -28.2354 309382.3817 14.3527 14.3510 PRESSURE: 48272000 436.461 264.935 4.95381 264.935 274.277 225.218 4.95381 225.218 -6.85377 GPRESSURE: 48272000 597.809 417.154 55.7384 110.92 216.372 22.3315 -193.696 539.508 -96.3177 PRESSAVG: 48272000 73.7001 72.599 -16.2917 72.599 -73.5236 -37.5826 -16.2917 -37.5826 5.25668 GPRESSAVG: 48272000 73.7822 72.3994 -14.9677 74.001 -72.3527 -37.7314 -15.7779 -37.9726 3 TIMING: 48272000 CPU: 61994.7, 0.00843768/step Wall: 61994.7, 0.00843768/step, 4.05009 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48272000 1883.7614 10405.1007 6845.8640 78.2190 -67494.1152 -849.0412 0.0000 0.0000 22063.5040 -27066.7074 311.7905 -49130.2114 -26888.9639 310.4715 234.6278 239.2875 310867.5670 1.8111 1.4765 LDB: ============= START OF LOAD BALANCING ============== 61999.5 LDB: ============== END OF LOAD BALANCING =============== 61999.5 LDB: =============== DONE WITH MIGRATION ================ 61999.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61999.8 LDB: Largest compute 952 load 0.040715 is 13.6% of average load 0.298602 LDB: Average compute 0.010262 is 3.4% of average load 0.298602 LDB: TIME 61999.8 LOAD: AVG 0.298602 MAX 0.324195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 61999.8 LOAD: AVG 0.298602 MAX 0.324195 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 61999.8 LOAD: AVG 0.298602 MAX 0.314901 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 61999.8 LDB: =============== DONE WITH MIGRATION ================ 61999.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48272500 187.15 -51.5025 -392.431 -51.5025 40.5707 -106.577 -392.431 -106.577 323.737 GPRESSURE: 48272500 198.642 -7.60633 -481.206 93.6508 152.224 76.7543 -86.7382 32.7694 263.224 PRESSAVG: 48272500 21.0031 57.4037 -0.952348 57.4037 3.06287 50.35 -0.952348 50.35 -16.1921 GPRESSAVG: 48272500 19.6762 56.8921 -0.677816 58.8817 4.05558 51.9077 -0.731804 48.5211 -15.279 TIMING: 48272500 CPU: 61998.9, 0.00843326/step Wall: 61998.9, 0.00843326/step, 4.04679 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48272500 1818.4274 10455.9250 6854.7464 83.1886 -67903.5363 -480.9381 0.0000 0.0000 22069.2649 -27102.9221 311.8719 -49172.1870 -26926.4303 310.9405 183.8195 204.6968 310251.1190 2.6246 2.8176 PRESSURE: 48273000 76.8337 -148.25 140.134 -148.25 -210.413 256.216 140.134 256.216 -418.391 GPRESSURE: 48273000 83.472 -231.949 44.0442 7.02707 -223.99 309.636 -41.8186 260.104 -406.578 PRESSAVG: 48273000 32.4221 40.9056 -1.61741 40.9056 31.4858 20.7828 -1.61741 20.7828 -10.066 GPRESSAVG: 48273000 33.232 43.0013 -0.25396 42.8305 31.9827 19.5542 -4.69889 19.868 -9.99432 TIMING: 48273000 CPU: 62003.1, 0.00837203/step Wall: 62003.1, 0.00837203/step, 4.01625 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48273000 1831.8885 10421.4059 6904.7707 80.9006 -67497.9362 -807.5204 0.0000 0.0000 21952.8257 -27113.6653 310.2265 -49066.4909 -26948.5112 310.9999 -183.9903 -182.3655 308801.0455 17.9473 18.4068 PRESSURE: 48273500 -283.342 -186.131 -67.2358 -186.131 205.425 -261.534 -67.2358 -261.534 59.8455 GPRESSURE: 48273500 -154.708 -173.249 120.274 -103.133 220.569 -344.621 -108.667 -190.385 -17.1775 PRESSAVG: 48273500 44.428 65.8853 -56.5529 65.8853 -12.3231 6.28451 -56.5529 6.28451 13.8577 GPRESSAVG: 48273500 44.2886 66.6578 -55.8073 65.6917 -11.4141 6.14456 -55.0535 4.01742 13.082 TIMING: 48273500 CPU: 62007.3, 0.00835127/step Wall: 62007.3, 0.00835127/step, 4.00513 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48273500 1879.0463 10237.0232 6857.2203 84.5963 -67546.2240 -752.8418 0.0000 0.0000 22147.5164 -27093.6633 312.9777 -49241.1796 -26915.8308 310.5851 -6.0241 16.2279 311342.5528 15.3209 15.3188 LDB: ============= START OF LOAD BALANCING ============== 62012.9 LDB: ============== END OF LOAD BALANCING =============== 62012.9 LDB: =============== DONE WITH MIGRATION ================ 62012.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62013.2 LDB: Largest compute 952 load 0.041851 is 14.1% of average load 0.297761 LDB: Average compute 0.010263 is 3.4% of average load 0.297761 LDB: TIME 62013.2 LOAD: AVG 0.297761 MAX 0.320621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62013.2 LOAD: AVG 0.297761 MAX 0.320621 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62013.2 LOAD: AVG 0.297761 MAX 0.314013 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62013.2 LDB: =============== DONE WITH MIGRATION ================ 62013.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48274000 -92.5835 -68.9204 -27.9428 -68.9204 -546.889 -99.0227 -27.9428 -99.0227 -683.501 GPRESSURE: 48274000 -73.8183 71.6917 142.37 99.7988 -495.311 -169.247 -195.376 19.9544 -641.236 PRESSAVG: 48274000 28.3411 14.3041 -19.3012 14.3041 19.3374 35.4964 -19.3012 35.4964 -4.91678 GPRESSAVG: 48274000 31.1993 15.3664 -20.6154 14.0836 18.3702 37.2862 -20.3698 35.1799 -5.30101 TIMING: 48274000 CPU: 62011.5, 0.00842487/step Wall: 62011.5, 0.00842487/step, 4.03926 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48274000 1874.6383 10279.7654 6903.5642 89.5699 -67317.5103 -846.4676 0.0000 0.0000 22009.1027 -27007.3375 311.0217 -49016.4402 -26833.4193 311.7750 -440.9914 -403.4554 310024.4168 14.2539 14.7562 PRESSURE: 48274500 -17.7941 -365.807 -157.066 -365.807 179.435 249.277 -157.066 249.277 682.328 GPRESSURE: 48274500 -109.773 -446.002 -70.1703 -156.097 342.685 126.38 5.49731 208.79 677.678 PRESSAVG: 48274500 -42.4808 18.0908 -42.6713 18.0908 38.153 -3.04374 -42.6713 -3.04374 8.6615 GPRESSAVG: 48274500 -43.6926 17.4805 -43.4323 17.1086 36.6013 -4.11285 -41.4897 -3.20283 9.46031 TIMING: 48274500 CPU: 62015.7, 0.00835862/step Wall: 62015.7, 0.00835862/step, 4.00633 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48274500 1869.9771 10474.4976 6852.4324 95.2838 -67804.6554 -580.3909 0.0000 0.0000 22025.7341 -27067.1213 311.2568 -49092.8554 -26898.4799 311.6108 281.3229 303.5303 311372.9091 1.4446 0.7897 PRESSURE: 48275000 352.723 151.836 -21.6083 151.836 -169.936 167.6 -21.6083 167.6 404.112 GPRESSURE: 48275000 419.938 233.452 41.4935 193.369 -62.3512 265.372 -113.7 206.862 335.803 PRESSAVG: 48275000 3.0453 -64.8183 -27.6856 -64.8183 31.7303 -20.2017 -27.6856 -20.2017 -5.74745 GPRESSAVG: 48275000 3.13652 -63.0226 -28.3722 -61.7571 31.0745 -20.1646 -28.5073 -18.5435 -5.37941 TIMING: 48275000 CPU: 62019.9, 0.00840546/step Wall: 62019.9, 0.00840546/step, 4.02762 hours remaining, 3852.328125 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: 48275000 1815.8228 10247.7088 6905.0102 73.1704 -67488.3661 -775.4531 0.0000 0.0000 21895.4687 -27326.6383 309.4159 -49222.1070 -27146.3519 310.4077 195.6331 231.1300 310843.9021 9.6761 9.6106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48275000 WRITING COORDINATES TO DCD FILE AT STEP 48275000 WRITING COORDINATES TO RESTART FILE AT STEP 48275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48275500 180.139 119.124 71.0605 119.124 -311.066 -32.5543 71.0605 -32.5543 -232.701 GPRESSURE: 48275500 1.7242 81.9652 -110.917 160.449 -153.66 2.71861 93.4074 -18.1673 -161.434 PRESSAVG: 48275500 38.1598 -6.43951 26.8386 -6.43951 35.3121 -24.2298 26.8386 -24.2298 6.82565 GPRESSAVG: 48275500 40.0393 -3.9674 27.9224 -6.86059 36.5385 -25.971 24.1672 -23.6149 7.52371 TIMING: 48275500 CPU: 62024.1, 0.00841077/step Wall: 62024.1, 0.00841077/step, 4.02899 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48275500 1900.4857 10266.6574 6867.5657 78.6871 -67429.2626 -746.9680 0.0000 0.0000 21986.3385 -27076.4963 310.7001 -49062.8348 -26908.5935 310.2388 -121.2094 -104.4566 310520.0818 26.7659 28.0338 LDB: ============= START OF LOAD BALANCING ============== 62026.3 LDB: ============== END OF LOAD BALANCING =============== 62026.3 LDB: =============== DONE WITH MIGRATION ================ 62026.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62026.7 LDB: Largest compute 952 load 0.040937 is 13.7% of average load 0.298154 LDB: Average compute 0.010212 is 3.4% of average load 0.298154 LDB: TIME 62026.7 LOAD: AVG 0.298154 MAX 0.318719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62026.7 LOAD: AVG 0.298154 MAX 0.318719 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62026.7 LOAD: AVG 0.298154 MAX 0.314318 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62026.7 LDB: =============== DONE WITH MIGRATION ================ 62026.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48276000 -255.013 -617.013 398.424 -617.013 -291.398 -187.594 398.424 -187.594 88.4114 GPRESSURE: 48276000 -298.304 -379.194 394.652 -390.435 -324.249 -174.451 301.817 -89.754 216.467 PRESSAVG: 48276000 17.4887 3.02419 39.2871 3.02419 -8.21655 -0.300798 39.2871 -0.300798 -2.20405 GPRESSAVG: 48276000 16.5842 3.48492 37.592 3.82973 -8.51865 0.387487 39.6071 1.63119 -1.67403 TIMING: 48276000 CPU: 62028.3, 0.00843401/step Wall: 62028.3, 0.00843401/step, 4.03895 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48276000 1926.0398 10403.2800 6867.8329 82.1458 -67733.0846 -574.5161 0.0000 0.0000 22062.3046 -26965.9976 311.7736 -49028.3022 -26807.2621 311.2262 -152.6666 -135.3622 311066.9135 2.3560 2.1305 PRESSURE: 48276500 50.3936 80.36 -237.975 80.36 -175.288 30.7212 -237.975 30.7212 -43.1224 GPRESSURE: 48276500 39.9456 -11.4513 -141.417 139.067 -200.04 133.189 -186.451 67.6113 -6.54277 PRESSAVG: 48276500 -3.40702 -44.8993 40.9986 -44.8993 29.6201 86.3312 40.9986 86.3312 1.32876 GPRESSAVG: 48276500 -5.68628 -42.7568 40.1104 -46.8445 27.5381 88.2381 41.6497 84.4472 2.10232 TIMING: 48276500 CPU: 62032.5, 0.00838853/step Wall: 62032.5, 0.00838853/step, 4.01601 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48276500 1938.9158 10409.4798 6798.2282 77.9194 -67832.7075 -552.1639 0.0000 0.0000 21869.9889 -27290.3393 309.0559 -49160.3281 -27117.5720 311.5447 -56.0055 -55.5458 310300.0256 9.1806 7.9847 PRESSURE: 48277000 528.898 -6.34311 154.424 -6.34311 95.3114 -94.6359 154.424 -94.6359 253.373 GPRESSURE: 48277000 538.047 -91.1822 193.042 -52.73 128.154 -57.8892 -34.012 -73.0961 296.285 PRESSAVG: 48277000 -0.677482 -61.9615 -1.78757 -61.9615 -56.0283 -2.30901 -1.78757 -2.30901 8.53025 GPRESSAVG: 48277000 -1.85312 -66.2909 -2.55813 -60.1084 -54.2094 -3.06634 -1.94223 -1.75683 8.52802 TIMING: 48277000 CPU: 62036.7, 0.00840169/step Wall: 62036.7, 0.00840169/step, 4.02114 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48277000 1859.0285 10409.2069 6857.6710 80.3510 -67985.9497 -454.8392 0.0000 0.0000 22011.2557 -27223.2757 311.0522 -49234.5314 -27047.7126 310.6671 292.5273 320.8288 310074.3598 -16.0585 -15.8448 LDB: ============= START OF LOAD BALANCING ============== 62039.8 LDB: ============== END OF LOAD BALANCING =============== 62039.8 LDB: =============== DONE WITH MIGRATION ================ 62039.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62040.1 LDB: Largest compute 952 load 0.039929 is 13.5% of average load 0.296465 LDB: Average compute 0.010208 is 3.4% of average load 0.296465 LDB: TIME 62040.1 LOAD: AVG 0.296465 MAX 0.316073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62040.1 LOAD: AVG 0.296465 MAX 0.316073 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62040.1 LOAD: AVG 0.296465 MAX 0.312657 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62040.1 LDB: =============== DONE WITH MIGRATION ================ 62040.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48277500 98.6212 -185.875 230.551 -185.875 -457.067 72.2282 230.551 72.2282 -173.176 GPRESSURE: 48277500 105.301 -65.1634 239.675 -285.283 -493.532 156.933 192.878 16.4782 -126.109 PRESSAVG: 48277500 43.303 4.85009 73.6865 4.85009 45.5806 59.8725 73.6865 59.8725 -14.1191 GPRESSAVG: 48277500 44.4619 5.0169 75.706 2.98254 44.453 59.0568 73.5741 59.9343 -12.5538 TIMING: 48277500 CPU: 62040.9, 0.0084354/step Wall: 62040.9, 0.0084354/step, 4.03611 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48277500 1888.2215 10299.1012 6862.2392 71.4590 -67720.6500 -802.6565 0.0000 0.0000 21996.2596 -27406.0261 310.8403 -49402.2857 -27230.7053 309.4216 -177.2073 -171.4466 309812.5564 24.9215 25.4537 PRESSURE: 48278000 292.086 -8.99486 607.938 -8.99486 447.307 -35.9501 607.938 -35.9501 1012.02 GPRESSURE: 48278000 399.909 156.143 513.155 113.678 462.941 -201.571 471.323 -168.884 924.689 PRESSAVG: 48278000 83.6618 3.61766 -7.39332 3.61766 -79.1056 -30.4098 -7.39332 -30.4098 28.1532 GPRESSAVG: 48278000 84.2466 5.01675 -9.05629 2.2352 -77.2145 -31.1145 -6.71727 -31.4901 28.9022 TIMING: 48278000 CPU: 62045.1, 0.00839135/step Wall: 62045.1, 0.00839135/step, 4.01386 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48278000 1896.9520 10509.8517 6810.7882 83.7191 -67902.1697 -470.6871 0.0000 0.0000 21935.1816 -27136.3642 309.9771 -49071.5458 -26967.3913 310.4070 583.8040 595.8465 309616.1498 10.9031 11.9781 PRESSURE: 48278500 -464.053 214.459 14.7229 214.459 -221.4 -26.0376 14.7229 -26.0376 112.736 GPRESSURE: 48278500 -339.13 127.876 -29.2133 10.5386 -324.092 217.981 7.88037 -104.544 190.319 PRESSAVG: 48278500 6.81387 51.1159 -22.6672 51.1159 -20.129 9.07278 -22.6672 9.07278 45.5453 GPRESSAVG: 48278500 6.52606 49.1634 -24.2617 50.7025 -20.5823 10.4881 -21.6462 9.86337 44.9739 TIMING: 48278500 CPU: 62049.3, 0.00845542/step Wall: 62049.3, 0.00845542/step, 4.04333 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48278500 1833.0204 10264.2361 6864.6863 90.4775 -67771.2544 -612.7856 0.0000 0.0000 21931.7477 -27399.8721 309.9286 -49331.6198 -27226.7855 309.9082 -190.9055 -157.6342 311309.6677 10.7434 10.3059 LDB: ============= START OF LOAD BALANCING ============== 62053.3 LDB: ============== END OF LOAD BALANCING =============== 62053.3 LDB: =============== DONE WITH MIGRATION ================ 62053.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62053.6 LDB: Largest compute 952 load 0.041167 is 13.9% of average load 0.296565 LDB: Average compute 0.010188 is 3.4% of average load 0.296565 LDB: TIME 62053.6 LOAD: AVG 0.296565 MAX 0.323632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62053.6 LOAD: AVG 0.296565 MAX 0.323632 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62053.6 LOAD: AVG 0.296565 MAX 0.312808 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62053.6 LDB: =============== DONE WITH MIGRATION ================ 62053.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48279000 27.6349 -215.69 58.9064 -215.69 -16.3036 -320.787 58.9064 -320.787 -110.934 GPRESSURE: 48279000 -61.3265 -169.209 94.0457 -456.5 123.117 -379.532 31.2034 -12.142 -18.0931 PRESSAVG: 48279000 -1.6735 23.8713 42.6826 23.8713 -47.5686 -27.11 42.6826 -27.11 24.7921 GPRESSAVG: 48279000 -2.07626 23.4748 44.1975 23.4286 -46.8504 -27.8262 40.7042 -27.9125 25.3447 TIMING: 48279000 CPU: 62053.6, 0.00846741/step Wall: 62053.6, 0.00846741/step, 4.04789 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48279000 1878.8703 10330.9348 6817.2846 92.1446 -67702.8897 -686.9498 0.0000 0.0000 22076.8536 -27193.7515 311.9792 -49270.6051 -27012.6999 309.6320 -33.2009 14.5656 310623.3114 -8.1500 -7.8606 PRESSURE: 48279500 -429.524 534.614 43.1365 534.614 366.251 52.4103 43.1365 52.4103 -96.0659 GPRESSURE: 48279500 -438.547 563.708 181.35 475.077 253.538 300.919 89.0213 12.9376 20.0218 PRESSAVG: 48279500 19.8884 14.3858 6.74963 14.3858 -64.4614 -51.528 6.74963 -51.528 -2.71999 GPRESSAVG: 48279500 18.8032 11.2064 6.63502 16.2858 -64.4771 -49.77 9.03248 -53.2989 -1.57715 TIMING: 48279500 CPU: 62057.8, 0.0084222/step Wall: 62057.8, 0.0084222/step, 4.02511 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48279500 1865.5088 10392.6886 6867.9546 78.0622 -67744.6178 -678.9349 0.0000 0.0000 22118.4865 -27100.8520 312.5675 -49219.3385 -26929.8384 311.2073 -53.1131 -54.9956 311367.0944 -15.7643 -15.7503 WRITING COORDINATES TO DCD FILE AT STEP 48280000 WRITING COORDINATES TO RESTART FILE AT STEP 48280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48280000 1153.12 -164.303 158.021 -164.303 -167.958 -236.961 158.021 -236.961 127.347 GPRESSURE: 48280000 1053.14 -154.359 224.898 -224.471 -32.7472 -218.543 113.23 -128.738 136.753 PRESSAVG: 48280000 -4.59348 84.1591 -44.9505 84.1591 -30.0119 -38.2985 -44.9505 -38.2985 -8.24962 GPRESSAVG: 48280000 -5.45833 84.1309 -44.7148 85.3902 -29.6938 -38.1751 -46.8322 -36.6097 -7.11464 TIMING: 48280000 CPU: 62062, 0.00844162/step Wall: 62062, 0.00844162/step, 4.03322 hours remaining, 3852.328125 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: 48280000 1861.0483 10325.6478 6863.3808 88.4196 -68043.8530 -342.4231 0.0000 0.0000 22034.2097 -27213.5699 311.3765 -49247.7797 -27046.0766 310.4266 370.8364 385.7154 311061.4922 -14.2850 -14.0889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48280000 LDB: ============= START OF LOAD BALANCING ============== 62066.8 LDB: ============== END OF LOAD BALANCING =============== 62066.8 LDB: =============== DONE WITH MIGRATION ================ 62066.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62067.1 LDB: Largest compute 952 load 0.040788 is 13.7% of average load 0.297848 LDB: Average compute 0.010234 is 3.4% of average load 0.297848 LDB: TIME 62067.1 LOAD: AVG 0.297848 MAX 0.316773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62067.1 LOAD: AVG 0.297848 MAX 0.316773 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62067.1 LOAD: AVG 0.297848 MAX 0.314088 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62067.1 LDB: =============== DONE WITH MIGRATION ================ 62067.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48280500 -716.848 15.6302 -42.7859 15.6302 178.214 195.263 -42.7859 195.263 226.742 GPRESSURE: 48280500 -751.777 -14.9939 -47.6211 -39.5739 287.225 118.336 -45.3176 83.5982 182.098 PRESSAVG: 48280500 49.79 -23.5195 66.0628 -23.5195 -28.7182 8.96969 66.0628 8.96969 15.2677 GPRESSAVG: 48280500 49.4601 -24.2992 66.5263 -22.9093 -27.235 8.4278 66.5658 7.32455 15.6049 TIMING: 48280500 CPU: 62066.2, 0.00841451/step Wall: 62066.2, 0.00841451/step, 4.0191 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48280500 1841.5731 10416.4418 6876.1397 82.8336 -67443.0576 -718.4168 0.0000 0.0000 22030.1277 -26914.3586 311.3189 -48944.4863 -26736.0920 311.2701 -103.9637 -94.1511 310496.3129 12.1132 12.6100 PRESSURE: 48281000 117.549 120.925 94.5144 120.925 97.9164 -197.891 94.5144 -197.891 -121.275 GPRESSURE: 48281000 -96.3812 176.996 63.005 79.1573 337.349 -194.961 145.443 -28.8394 -90.4216 PRESSAVG: 48281000 -31.3301 23.5231 41.0077 23.5231 32.2193 72.0758 41.0077 72.0758 -5.06834 GPRESSAVG: 48281000 -31.1555 25.974 41.7579 23.1649 32.9599 72.6179 40.0101 73.3325 -5.08639 TIMING: 48281000 CPU: 62070.4, 0.00837459/step Wall: 62070.4, 0.00837459/step, 3.99886 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48281000 1823.2630 10346.1171 6869.3466 87.1905 -67716.6018 -729.5000 0.0000 0.0000 21894.2366 -27425.9479 309.3985 -49320.1846 -27259.4546 309.9188 31.3970 50.1821 311505.5308 -1.3930 -1.0940 PRESSURE: 48281500 -104.658 -279.997 -253.712 -279.997 -576.184 121.434 -253.712 121.434 -296.766 GPRESSURE: 48281500 -149.326 -334.738 -164.995 -302.48 -491.387 92.6459 -201.909 123.453 -268.534 PRESSAVG: 48281500 68.7391 7.11164 2.37996 7.11164 -21.0003 -44.7503 2.37996 -44.7503 2.34739 GPRESSAVG: 48281500 69.6173 7.3059 0.0841081 5.01167 -20.8578 -44.1099 3.01545 -44.4763 0.798608 TIMING: 48281500 CPU: 62074.6, 0.0083884/step Wall: 62074.6, 0.0083884/step, 4.0043 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48281500 1912.8821 10377.3724 6905.3523 77.2109 -67754.6054 -780.1177 0.0000 0.0000 22054.3379 -27207.5675 311.6610 -49261.9054 -27037.6724 309.7484 -325.8695 -303.0826 311081.3703 16.6954 16.5194 LDB: ============= START OF LOAD BALANCING ============== 62080.2 LDB: ============== END OF LOAD BALANCING =============== 62080.2 LDB: =============== DONE WITH MIGRATION ================ 62080.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62080.5 LDB: Largest compute 2936 load 0.041073 is 13.8% of average load 0.297673 LDB: Average compute 0.010216 is 3.4% of average load 0.297673 LDB: TIME 62080.5 LOAD: AVG 0.297673 MAX 0.318834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62080.5 LOAD: AVG 0.297673 MAX 0.318834 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62080.5 LOAD: AVG 0.297673 MAX 0.312911 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62080.5 LDB: =============== DONE WITH MIGRATION ================ 62080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48282000 -345.976 -174.791 245.405 -174.791 -451.253 -207.275 245.405 -207.275 100.916 GPRESSURE: 48282000 -234.108 -11.5704 153.004 -227.219 -502.098 -217.626 243.206 -301.754 31.2468 PRESSAVG: 48282000 29.2961 -26.58 60.9274 -26.58 -35.341 -40.2338 60.9274 -40.2338 -8.02243 GPRESSAVG: 48282000 31.0699 -28.1101 61.0863 -25.8422 -35.9406 -41.4546 58.408 -43.3201 -8.02514 TIMING: 48282000 CPU: 62078.8, 0.00841794/step Wall: 62078.8, 0.00841794/step, 4.01723 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48282000 1914.3586 10401.0212 6879.0740 84.3957 -67726.0246 -594.3840 0.0000 0.0000 21982.9653 -27058.5939 310.6524 -49041.5592 -26882.6607 310.6343 -232.1043 -234.9864 310565.4841 -4.6891 -4.2986 PRESSURE: 48282500 237.85 -454.917 194.376 -454.917 480.19 -48.5863 194.376 -48.5863 -660.411 GPRESSURE: 48282500 281.868 -344.514 133.972 -355.513 387.561 20.7413 183.865 -46.9188 -530.981 PRESSAVG: 48282500 -8.1113 -31.5618 33.2326 -31.5618 20.0455 17.1626 33.2326 17.1626 -29.5281 GPRESSAVG: 48282500 -7.44502 -33.25 31.5285 -32.2965 21.5035 18.2481 34.1261 18.2415 -29.9387 TIMING: 48282500 CPU: 62083, 0.00836671/step Wall: 62083, 0.00836671/step, 3.99162 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48282500 1940.0410 10361.7451 6904.4819 94.6188 -67736.6763 -626.5067 0.0000 0.0000 22032.1531 -27030.1431 311.3475 -49062.2963 -26848.2681 310.5110 19.2097 46.1493 311907.4416 -5.8647 -5.2934 PRESSURE: 48283000 -459.905 -149.985 -276.286 -149.985 -822.666 -17.2008 -276.286 -17.2008 -523.627 GPRESSURE: 48283000 -390.924 -125.037 -266.29 -85.3146 -792.868 -92.3392 -31.8846 152.164 -534.831 PRESSAVG: 48283000 32.4941 3.50923 10.9638 3.50923 -43.648 -32.7233 10.9638 -32.7233 11.414 GPRESSAVG: 48283000 31.0179 4.8567 9.77734 1.68386 -44.3352 -31.7906 11.1177 -33.6682 10.8844 TIMING: 48283000 CPU: 62087.2, 0.00837233/step Wall: 62087.2, 0.00837233/step, 3.99313 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48283000 1833.5034 10303.9434 6876.2989 81.3743 -67289.5981 -927.9282 0.0000 0.0000 22265.1510 -26857.2553 314.6401 -49122.4063 -26676.7256 311.7060 -602.0657 -572.8746 311188.1642 0.0867 -0.8110 PRESSURE: 48283500 254.649 246.514 295.401 246.514 -412.416 -72.628 295.401 -72.628 -592.645 GPRESSURE: 48283500 56.6353 261.857 337.421 131.755 -287.068 29.8605 260.789 -19.5772 -354.775 PRESSAVG: 48283500 -2.21968 14.553 -7.13608 14.553 -5.47327 14.74 -7.13608 14.74 12.702 GPRESSAVG: 48283500 -2.15082 14.7532 -4.50467 12.1283 -6.36435 16.847 -8.76698 14.2344 11.5047 TIMING: 48283500 CPU: 62091.3, 0.00831368/step Wall: 62091.3, 0.00831368/step, 3.96401 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48283500 1844.1805 10432.0291 6914.0111 75.0516 -67568.1354 -693.8888 0.0000 0.0000 22022.7618 -26973.9901 311.2148 -48996.7519 -26796.7959 311.7335 -250.1377 -195.0695 311461.0692 1.6697 0.9965 LDB: ============= START OF LOAD BALANCING ============== 62093.6 LDB: ============== END OF LOAD BALANCING =============== 62093.6 LDB: =============== DONE WITH MIGRATION ================ 62093.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62093.9 LDB: Largest compute 952 load 0.040733 is 13.7% of average load 0.296612 LDB: Average compute 0.010189 is 3.4% of average load 0.296612 LDB: TIME 62093.9 LOAD: AVG 0.296612 MAX 0.314124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62093.9 LOAD: AVG 0.296612 MAX 0.314124 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62093.9 LOAD: AVG 0.296612 MAX 0.312844 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62093.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62093.9 PRESSURE: 48284000 14.9209 -140.738 -127.701 -140.738 -337.286 193.03 -127.701 193.03 -453.179 GPRESSURE: 48284000 -79.1905 -236.937 -185.927 -159.924 -70.4845 341.371 -56.954 118.161 -503.9 PRESSAVG: 48284000 43.7063 9.12074 -8.29879 9.12074 -6.24317 -43.3586 -8.29879 -43.3586 6.52237 GPRESSAVG: 48284000 43.49 8.08299 -9.40143 10.2801 -5.4218 -45.3973 -9.97061 -43.0227 7.74511 TIMING: 48284000 CPU: 62095.5, 0.00836429/step Wall: 62095.5, 0.00836429/step, 3.98698 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48284000 1919.8266 10338.0453 6918.9846 84.4750 -67635.7802 -740.6867 0.0000 0.0000 22057.2024 -27057.9331 311.7015 -49115.1355 -26876.6921 311.1393 -258.5147 -217.8585 310126.9635 14.6618 15.2711 PRESSURE: 48284500 96.8598 -45.9665 -224.734 -45.9665 -52.4413 -173.715 -224.734 -173.715 437.508 GPRESSURE: 48284500 102.799 -106.244 -112.106 37.1373 -81.3036 -195.484 -54.2393 71.0112 494.499 PRESSAVG: 48284500 65.4624 8.0005 19.0894 8.0005 -70.9644 -16.3082 19.0894 -16.3082 -15.3068 GPRESSAVG: 48284500 66.2153 7.97046 19.5255 8.45198 -70.0334 -17.6114 22.3387 -15.0217 -16.2454 TIMING: 48284500 CPU: 62099.7, 0.00834577/step Wall: 62099.7, 0.00834577/step, 3.97699 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48284500 1871.7002 10349.9164 6921.3222 93.9709 -67911.0677 -554.6336 0.0000 0.0000 21878.5630 -27350.2286 309.1770 -49228.7916 -27173.2755 309.5676 160.6421 171.9983 310919.0810 -6.9363 -6.6878 WRITING COORDINATES TO DCD FILE AT STEP 48285000 WRITING COORDINATES TO RESTART FILE AT STEP 48285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48285000 -695.759 220.91 -390.273 220.91 -558.343 -34.4321 -390.273 -34.4321 -661.535 GPRESSURE: 48285000 -516.968 157.631 -436.775 40.9215 -608.99 -48.3076 -102.962 -22.2189 -746.575 PRESSAVG: 48285000 78.789 -24.1191 6.70972 -24.1191 -55.1779 -49.2587 6.70972 -49.2587 25.0616 GPRESSAVG: 48285000 79.6117 -25.4853 7.2997 -26.2716 -54.4281 -50.5771 6.72592 -48.2735 24.6725 TIMING: 48285000 CPU: 62103.9, 0.00844657/step Wall: 62103.9, 0.00844657/step, 4.02385 hours remaining, 3852.328125 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: 48285000 1902.8399 10460.9432 6881.7599 89.0297 -67859.6779 -635.9356 0.0000 0.0000 21975.1686 -27185.8722 310.5422 -49161.0408 -27015.1855 310.6322 -638.5456 -624.1775 311208.0217 16.2243 16.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48285000 LDB: ============= START OF LOAD BALANCING ============== 62107 LDB: ============== END OF LOAD BALANCING =============== 62107 LDB: =============== DONE WITH MIGRATION ================ 62107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62107.3 LDB: Largest compute 952 load 0.038855 is 13.0% of average load 0.297834 LDB: Average compute 0.010212 is 3.4% of average load 0.297834 LDB: TIME 62107.3 LOAD: AVG 0.297834 MAX 0.321923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62107.3 LOAD: AVG 0.297834 MAX 0.321923 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62107.3 LOAD: AVG 0.297834 MAX 0.313995 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62107.3 LDB: =============== DONE WITH MIGRATION ================ 62107.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48285500 472.439 -48.55 154.113 -48.55 -19.8807 -50.7543 154.113 -50.7543 6.53483 GPRESSURE: 48285500 494.027 -10.7291 205.186 -134.745 19.2847 86.2972 71.4286 -150.281 57.0946 PRESSAVG: 48285500 -27.6117 -42.659 -36.7169 -42.659 2.82651 0.846697 -36.7169 0.846697 -15.0643 GPRESSAVG: 48285500 -29.8548 -41.0442 -34.3943 -41.4943 4.76017 -0.633835 -36.6738 1.16115 -14.1764 TIMING: 48285500 CPU: 62108.1, 0.00844735/step Wall: 62108.1, 0.00844735/step, 4.02305 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48285500 1862.5077 10437.6633 6877.2101 90.1830 -68075.7540 -375.3372 0.0000 0.0000 22107.3308 -27076.1963 312.4099 -49183.5271 -26906.4252 310.4386 153.0311 190.1353 311454.5350 -13.2832 -13.0904 PRESSURE: 48286000 -183.602 -211.414 104.221 -211.414 -239.554 63.3681 104.221 63.3681 -442.451 GPRESSURE: 48286000 -72.7423 -198.035 -140.757 39.9677 -399.605 -119.453 152.259 20.0325 -214.755 PRESSAVG: 48286000 18.6018 -29.1398 32.3028 -29.1398 -24.6746 -40.6046 32.3028 -40.6046 -11.0348 GPRESSAVG: 48286000 20.3334 -26.9122 31.3859 -29.1727 -23.8756 -38.512 33.5465 -41.0477 -10.9471 TIMING: 48286000 CPU: 62112.4, 0.00842982/step Wall: 62112.4, 0.00842982/step, 4.01353 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48286000 1850.3868 10417.6824 6871.5039 87.5716 -67840.5197 -524.2957 0.0000 0.0000 21913.2897 -27224.3809 309.6678 -49137.6706 -27046.0769 310.9087 -288.5358 -229.0341 309558.3236 -5.7026 -4.8297 PRESSURE: 48286500 119.915 34.6402 -74.5008 34.6402 -83.1859 -399.177 -74.5008 -399.177 316.567 GPRESSURE: 48286500 170.642 -71.9717 -122.463 128.416 -106.088 -450.081 -149.111 -314.253 303.497 PRESSAVG: 48286500 35.818 -42.8849 -12.3992 -42.8849 -16.3338 -25.3967 -12.3992 -25.3967 5.24686 GPRESSAVG: 48286500 36.4371 -42.9388 -12.5068 -42.059 -17.3184 -25.4691 -14.3014 -23.1339 4.7928 TIMING: 48286500 CPU: 62116.6, 0.00841985/step Wall: 62116.6, 0.00841985/step, 4.00762 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48286500 1875.0494 10430.2063 6875.4127 79.9623 -67776.7937 -651.3790 0.0000 0.0000 21956.9501 -27210.5920 310.2847 -49167.5421 -27043.9157 311.6654 117.7653 122.6837 310765.4349 8.2437 7.9705 LDB: ============= START OF LOAD BALANCING ============== 62120.5 LDB: ============== END OF LOAD BALANCING =============== 62120.5 LDB: =============== DONE WITH MIGRATION ================ 62120.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62120.8 LDB: Largest compute 952 load 0.041101 is 13.8% of average load 0.297293 LDB: Average compute 0.010220 is 3.4% of average load 0.297293 LDB: TIME 62120.8 LOAD: AVG 0.297293 MAX 0.321308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62120.8 LOAD: AVG 0.297293 MAX 0.321308 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62120.8 LOAD: AVG 0.297293 MAX 0.313211 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62120.8 LDB: =============== DONE WITH MIGRATION ================ 62120.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48287000 -299.591 96.2064 100.195 96.2064 549.151 -79.1979 100.195 -79.1979 107.909 GPRESSURE: 48287000 -235.29 14.0598 49.626 197.636 445.995 -107.262 146.441 110.932 129.274 PRESSAVG: 48287000 -19.5023 12.019 -47.0838 12.019 -17.6322 -45.4888 -47.0838 -45.4888 -15.6813 GPRESSAVG: 48287000 -19.2874 11.7944 -48.7043 10.4941 -20.5236 -44.5946 -43.362 -47.4904 -15.1537 TIMING: 48287000 CPU: 62120.8, 0.00837389/step Wall: 62120.8, 0.00837389/step, 3.98458 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48287000 1845.7549 10277.3832 6913.5985 74.6651 -67661.4716 -728.7967 0.0000 0.0000 21613.8430 -27665.0236 305.4361 -49278.8666 -27493.6571 308.7506 119.1563 113.3263 310547.9863 -17.6053 -18.3216 PRESSURE: 48287500 -69.2943 243.554 -179.815 243.554 564.463 -137.891 -179.815 -137.891 -284.286 GPRESSURE: 48287500 228.257 153.556 -350.745 185.064 308.796 -160.606 -80.3915 -266.295 -225.328 PRESSAVG: 48287500 14.5293 34.71 -7.76094 34.71 -17.1431 -18.6776 -7.76094 -18.6776 6.5947 GPRESSAVG: 48287500 15.1943 37.0295 -7.85858 35.3291 -16.7702 -20.8613 -10.1123 -20.3378 6.96705 TIMING: 48287500 CPU: 62125, 0.00843015/step Wall: 62125, 0.00843015/step, 4.01018 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48287500 1926.9672 10412.4346 6866.0616 93.3602 -67914.5543 -619.9603 0.0000 0.0000 21560.8398 -27674.8512 304.6871 -49235.6910 -27511.3079 307.2180 70.2942 103.9081 310700.7709 1.3270 1.7971 PRESSURE: 48288000 342.474 -23.9901 42.2978 -23.9901 21.3318 8.84839 42.2978 8.84839 -50.3901 GPRESSURE: 48288000 267.731 -46.9435 0.393291 6.0715 174.42 -86.7691 -3.78456 157.772 -68.0992 PRESSAVG: 48288000 59.7499 38.2655 15.5938 38.2655 -21.9126 32.8508 15.5938 32.8508 5.77178 GPRESSAVG: 48288000 61.1177 35.8472 15.7307 40.5634 -20.781 33.6705 16.5514 32.8922 6.39491 TIMING: 48288000 CPU: 62129.2, 0.00838763/step Wall: 62129.2, 0.00838763/step, 3.98879 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48288000 1864.7249 10445.1066 6870.2067 76.8363 -67874.6424 -633.4272 0.0000 0.0000 21934.4525 -27316.7426 309.9668 -49251.1952 -27146.1904 309.3179 104.4719 124.6838 310420.8883 14.5364 15.5772 LDB: ============= START OF LOAD BALANCING ============== 62133.9 LDB: ============== END OF LOAD BALANCING =============== 62133.9 LDB: =============== DONE WITH MIGRATION ================ 62133.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62134.2 LDB: Largest compute 754 load 0.040636 is 13.7% of average load 0.297556 LDB: Average compute 0.010224 is 3.4% of average load 0.297556 LDB: TIME 62134.3 LOAD: AVG 0.297556 MAX 0.32005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62134.3 LOAD: AVG 0.297556 MAX 0.32005 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62134.3 LOAD: AVG 0.297556 MAX 0.313739 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62134.3 LDB: =============== DONE WITH MIGRATION ================ 62134.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48288500 -99.0625 305.91 328.336 305.91 -626.405 -56.2387 328.336 -56.2387 -159.112 GPRESSURE: 48288500 -254.895 265.171 399.94 295.403 -439.965 -64.2313 178.796 93.9951 -191.325 PRESSAVG: 48288500 68.0912 1.40693 12.1625 1.40693 -69.9145 -51.446 12.1625 -51.446 8.65645 GPRESSAVG: 48288500 68.8198 3.21982 9.75081 -2.23608 -70.2408 -52.2429 12.1061 -49.7205 7.42891 TIMING: 48288500 CPU: 62133.4, 0.00840713/step Wall: 62133.4, 0.00840712/step, 3.99689 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48288500 1906.5306 10408.0350 6859.0825 97.4149 -67589.2437 -658.2482 0.0000 0.0000 21644.8602 -27331.5686 305.8744 -48976.4288 -27164.1417 309.2355 -294.8599 -295.3949 311601.9882 2.2777 2.0026 PRESSURE: 48289000 -82.5971 -202.904 -464.165 -202.904 -167.665 512.78 -464.165 512.78 180.179 GPRESSURE: 48289000 -33.7776 -196.971 -454.622 24.5951 -21.445 405.094 -318.275 492.002 93.4833 PRESSAVG: 48289000 -14.7808 -36.0624 -21.7486 -36.0624 23.0279 -32.6813 -21.7486 -32.6813 3.60145 GPRESSAVG: 48289000 -12.7212 -35.5341 -22.6315 -36.1968 23.3811 -32.4416 -21.5066 -34.2681 2.33 TIMING: 48289000 CPU: 62137.6, 0.00843577/step Wall: 62137.6, 0.00843577/step, 4.00933 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48289000 1863.6313 10399.0395 6901.1830 75.0190 -67657.3601 -643.3839 0.0000 0.0000 21725.2767 -27336.5945 307.0109 -49061.8712 -27162.2685 308.8051 -23.3609 12.7536 310624.3431 3.9495 4.3300 PRESSURE: 48289500 -144.212 -154.844 142.884 -154.844 214.992 160.228 142.884 160.228 -597.769 GPRESSURE: 48289500 -141.944 -182.341 -4.61203 -157.19 182.039 245.82 83.0823 82.3046 -565.759 PRESSAVG: 48289500 4.93836 -30.8739 22.5136 -30.8739 5.60305 23.3933 22.5136 23.3933 -1.63418 GPRESSAVG: 48289500 6.14039 -32.064 22.6267 -30.6073 3.65176 22.5018 21.8836 20.307 -0.285442 TIMING: 48289500 CPU: 62141.8, 0.00842901/step Wall: 62141.8, 0.00842901/step, 4.00495 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48289500 1891.7529 10455.7685 6911.4643 90.3933 -67667.2614 -726.2100 0.0000 0.0000 22022.8307 -27021.2616 311.2157 -49044.0923 -26846.1590 310.8546 -175.6628 -175.2212 310701.7530 2.9691 3.1689 LDB: ============= START OF LOAD BALANCING ============== 62147.4 LDB: ============== END OF LOAD BALANCING =============== 62147.4 LDB: =============== DONE WITH MIGRATION ================ 62147.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62147.7 LDB: Largest compute 754 load 0.038154 is 12.9% of average load 0.296650 LDB: Average compute 0.010222 is 3.4% of average load 0.296650 LDB: TIME 62147.7 LOAD: AVG 0.29665 MAX 0.3201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62147.7 LOAD: AVG 0.29665 MAX 0.3201 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62147.7 LOAD: AVG 0.29665 MAX 0.312797 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62147.8 LDB: =============== DONE WITH MIGRATION ================ 62147.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48290000 WRITING COORDINATES TO RESTART FILE AT STEP 48290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48290000 1125.65 -103.801 73.3683 -103.801 398.776 -65.1887 73.3683 -65.1887 525.433 GPRESSURE: 48290000 1060.84 -226.7 15.0078 -80.439 495.918 -19.0904 -24.1572 -127.716 532.661 PRESSAVG: 48290000 50.3129 -7.04465 52.4756 -7.04465 -59.9177 67.0402 52.4756 67.0402 37.0855 GPRESSAVG: 48290000 50.8316 -9.42829 52.4095 -6.73394 -59.4729 68.34 51.4409 68.2493 35.9413 TIMING: 48290000 CPU: 62146, 0.00847897/step Wall: 62146, 0.00847897/step, 4.02751 hours remaining, 3852.328125 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: 48290000 1833.2553 10361.6548 6898.4372 75.4113 -67939.3593 -426.8046 0.0000 0.0000 22075.1199 -27122.2853 311.9547 -49197.4052 -26936.0508 311.0971 683.2861 696.4743 310079.9601 9.1602 9.1000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48290000 PRESSURE: 48290500 -972.584 519.269 -83.4335 519.269 -314.175 102.502 -83.4335 102.502 23.4018 GPRESSURE: 48290500 -808.556 405.261 -113.475 644.726 -241.275 24.5093 8.03486 298.825 -125.971 PRESSAVG: 48290500 10.7685 18.5074 -60.008 18.5074 -46.9814 -21.1368 -60.008 -21.1368 9.6629 GPRESSAVG: 48290500 11.9259 18.4854 -60.6888 17.3521 -47.0368 -20.4713 -58.8214 -20.5263 11.4033 TIMING: 48290500 CPU: 62150.2, 0.00838694/step Wall: 62150.2, 0.00838694/step, 3.98263 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48290500 1848.3844 10323.2872 6905.0665 77.9283 -67854.9214 -641.4816 0.0000 0.0000 21893.5325 -27448.2041 309.3886 -49341.7366 -27278.8100 309.9093 -421.1189 -391.9339 310641.5047 -8.8500 -7.9025 PRESSURE: 48291000 -128.275 89.3604 62.3774 89.3604 -374.944 211.304 62.3774 211.304 799.051 GPRESSURE: 48291000 -149.04 -20.6477 84.8118 -94.7845 -260.116 81.3699 134.882 25.8723 702.359 PRESSAVG: 48291000 13.6595 43.4646 -43.9231 43.4646 -109.582 79.5926 -43.9231 79.5926 -22.7041 GPRESSAVG: 48291000 12.5833 41.4539 -43.0286 44.5884 -107.806 79.427 -42.9179 78.7423 -24.496 TIMING: 48291000 CPU: 62154.4, 0.00837815/step Wall: 62154.4, 0.00837815/step, 3.97729 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48291000 1850.4911 10312.2809 6912.7906 71.6492 -67927.7233 -460.5846 0.0000 0.0000 21919.8612 -27321.2349 309.7606 -49241.0962 -27155.1190 309.2888 98.6103 97.7343 311684.1915 -39.5422 -39.9062 PRESSURE: 48291500 26.6148 -345.209 134.26 -345.209 293.109 297.421 134.26 297.421 -66.0311 GPRESSURE: 48291500 26.409 -487.023 53.0405 -294.095 255.62 398.406 108.911 130.917 -11.0113 PRESSAVG: 48291500 104.697 -5.18174 -7.56974 -5.18174 -119.46 89.3191 -7.56974 89.3191 -9.16425 GPRESSAVG: 48291500 103.454 -3.26931 -5.98692 -6.78929 -119.686 87.8397 -8.53521 88.735 -8.1767 TIMING: 48291500 CPU: 62158.6, 0.00835867/step Wall: 62158.6, 0.00835867/step, 3.96689 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48291500 1848.4148 10416.4942 6875.9086 94.6975 -67798.9390 -581.2867 0.0000 0.0000 21876.7416 -27267.9689 309.1513 -49144.7105 -27091.5044 309.0660 84.5643 90.3391 311851.6911 -7.9759 -8.1360 LDB: ============= START OF LOAD BALANCING ============== 62160.8 LDB: ============== END OF LOAD BALANCING =============== 62160.8 LDB: =============== DONE WITH MIGRATION ================ 62160.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62161.2 LDB: Largest compute 952 load 0.039292 is 13.2% of average load 0.296583 LDB: Average compute 0.010196 is 3.4% of average load 0.296583 LDB: TIME 62161.2 LOAD: AVG 0.296583 MAX 0.317645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62161.2 LOAD: AVG 0.296583 MAX 0.317645 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62161.2 LOAD: AVG 0.296583 MAX 0.3125 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62161.2 LDB: =============== DONE WITH MIGRATION ================ 62161.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48292000 -10.7918 -188.589 -140.649 -188.589 230.102 -379.261 -140.649 -379.261 -77.9301 GPRESSURE: 48292000 47.394 -117.035 -199.765 -91.3021 311.022 -329.774 57.1207 -460.134 -181.1 PRESSAVG: 48292000 2.59648 7.88256 -8.77847 7.88256 -36.6389 -35.442 -8.77847 -35.442 16.1291 GPRESSAVG: 48292000 1.74801 7.2848 -10.0452 7.87466 -35.4805 -33.4058 -9.92855 -35.6658 14.8855 TIMING: 48292000 CPU: 62162.8, 0.00846899/step Wall: 62162.8, 0.00846899/step, 4.01807 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48292000 1852.7510 10444.8841 6870.0550 82.9655 -67813.7471 -684.5327 0.0000 0.0000 21841.1577 -27406.4664 308.6484 -49247.6241 -27243.4084 311.2060 47.1267 59.1054 311445.2043 -5.9711 -6.2824 PRESSURE: 48292500 196.681 209.487 51.7271 209.487 -265.005 -29.9071 51.7271 -29.9071 -945.542 GPRESSURE: 48292500 412.056 186.958 98.2318 267.46 -356.121 16.0389 2.02822 -90.6094 -989.694 PRESSAVG: 48292500 -43.589 35.923 -0.706091 35.923 -5.79842 0.82013 -0.706091 0.82013 7.45635 GPRESSAVG: 48292500 -45.0426 37.1175 2.01071 34.218 -5.05855 2.14241 -0.204764 1.9592 6.13926 TIMING: 48292500 CPU: 62167, 0.00842461/step Wall: 62167, 0.00842461/step, 3.99584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48292500 1869.0391 10319.2874 6887.5815 80.9619 -67813.1305 -543.1225 0.0000 0.0000 22072.6560 -27126.7271 311.9198 -49199.3831 -26957.2319 310.8818 -337.9551 -311.2529 312424.3070 -13.9770 -14.6540 PRESSURE: 48293000 418.653 246.95 147.672 246.95 317.914 82.6887 147.672 82.6887 -481.469 GPRESSURE: 48293000 411.001 344.816 126.174 355.574 305.619 81.9317 154.998 144.635 -360.495 PRESSAVG: 48293000 5.5741 31.5121 10.7084 31.5121 -61.4196 -28.184 10.7084 -28.184 23.4261 GPRESSAVG: 48293000 2.94963 32.3149 11.304 33.8494 -62.2242 -28.9122 8.76942 -29.4916 23.9377 TIMING: 48293000 CPU: 62171.3, 0.00846665/step Wall: 62171.3, 0.00846665/step, 4.0146 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48293000 1914.6545 10433.8350 6874.3677 76.7686 -67811.2177 -508.3782 0.0000 0.0000 21919.3261 -27100.6439 309.7531 -49019.9700 -26933.5832 310.8475 85.0328 118.7085 310082.4858 -10.8065 -11.7790 LDB: ============= START OF LOAD BALANCING ============== 62174.4 LDB: ============== END OF LOAD BALANCING =============== 62174.4 LDB: =============== DONE WITH MIGRATION ================ 62174.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62174.7 LDB: Largest compute 952 load 0.041138 is 13.9% of average load 0.296499 LDB: Average compute 0.010194 is 3.4% of average load 0.296499 LDB: TIME 62174.7 LOAD: AVG 0.296499 MAX 0.328388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62174.7 LOAD: AVG 0.296499 MAX 0.328388 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62174.7 LOAD: AVG 0.296499 MAX 0.312704 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62174.7 LDB: =============== DONE WITH MIGRATION ================ 62174.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48293500 -132.566 -231.884 133.989 -231.884 -122.369 -8.01585 133.989 -8.01585 251.827 GPRESSURE: 48293500 -81.4359 -405.348 67.5511 -104.635 -122.089 9.077 188.444 89.7816 253.427 PRESSAVG: 48293500 40.154 34.0394 -33.4742 34.0394 4.70087 9.3695 -33.4742 9.3695 1.25928 GPRESSAVG: 48293500 39.1718 35.0603 -34.7877 35.5634 5.43801 9.20587 -32.8402 10.7348 -1.65762 TIMING: 48293500 CPU: 62175.5, 0.00845146/step Wall: 62175.5, 0.00845145/step, 4.00622 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48293500 1871.3447 10272.1887 6863.1728 85.0345 -67463.1311 -670.7230 0.0000 0.0000 21864.9524 -27177.1610 308.9847 -49042.1134 -27004.1677 311.0200 -1.0359 16.6340 310995.3133 15.3714 14.3174 PRESSURE: 48294000 428.576 394.528 -55.2725 394.528 123.895 122.407 -55.2725 122.407 -344.048 GPRESSURE: 48294000 304.717 406.537 -24.938 178.072 56.3684 88.7811 34.89 81.7365 -161.007 PRESSAVG: 48294000 44.6537 -24.3335 -6.95975 -24.3335 6.32486 33.2071 -6.95975 33.2071 -3.57974 GPRESSAVG: 48294000 45.9962 -26.414 -6.90492 -25.3583 7.01153 33.7277 -7.75696 32.4349 -1.31182 TIMING: 48294000 CPU: 62179.7, 0.00844333/step Wall: 62179.7, 0.00844334/step, 4.0012 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48294000 1837.0523 10348.8278 6813.3260 75.1637 -67821.7674 -616.1150 0.0000 0.0000 21986.1256 -27377.3869 310.6970 -49363.5125 -27205.9182 309.9704 69.4743 66.6930 310746.6916 15.7996 17.2320 PRESSURE: 48294500 920.368 196.516 -68.2615 196.516 627.788 121.66 -68.2615 121.66 -297.763 GPRESSURE: 48294500 801.95 169.525 -13.0609 364.954 689.435 35.9091 60.1424 94.583 -198.176 PRESSAVG: 48294500 26.2583 -30.043 -34.9819 -30.043 1.86797 8.61246 -34.9819 8.61246 -31.908 GPRESSAVG: 48294500 25.4781 -28.0113 -34.715 -32.9277 4.86587 4.82303 -34.075 10.4028 -30.8108 TIMING: 48294500 CPU: 62184, 0.0085145/step Wall: 62184, 0.0085145/step, 4.03374 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48294500 1899.5058 10360.0978 6854.6519 82.9645 -67670.9621 -664.4777 0.0000 0.0000 21957.6232 -27180.5966 310.2943 -49138.2198 -27011.7438 310.2796 416.7975 431.0695 310005.1956 -1.2606 -0.1556 LDB: ============= START OF LOAD BALANCING ============== 62187.9 LDB: ============== END OF LOAD BALANCING =============== 62187.9 LDB: =============== DONE WITH MIGRATION ================ 62187.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62188.3 LDB: Largest compute 952 load 0.039441 is 13.3% of average load 0.297488 LDB: Average compute 0.010223 is 3.4% of average load 0.297488 LDB: TIME 62188.3 LOAD: AVG 0.297488 MAX 0.319734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62188.3 LOAD: AVG 0.297488 MAX 0.319734 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62188.3 LOAD: AVG 0.297488 MAX 0.313414 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62188.3 LDB: =============== DONE WITH MIGRATION ================ 62188.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48295000 WRITING COORDINATES TO RESTART FILE AT STEP 48295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48295000 139.977 -117.593 247.336 -117.593 -762.329 93.9208 247.336 93.9208 408.452 GPRESSURE: 48295000 178.493 -83.597 167.087 -114.506 -634.82 -11.9632 399.053 2.09316 300.409 PRESSAVG: 48295000 48.9288 -57.1586 -67.094 -57.1586 -27.5874 -54.756 -67.094 -54.756 -2.48499 GPRESSAVG: 48295000 49.2188 -59.9804 -65.5214 -55.1732 -28.8827 -54.9983 -67.3939 -55.0806 -1.30058 TIMING: 48295000 CPU: 62188.3, 0.00857272/step Wall: 62188.3, 0.00857272/step, 4.06013 hours remaining, 3852.328125 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: 48295000 1903.7503 10397.5101 6849.0154 98.6109 -67859.5384 -671.4165 0.0000 0.0000 21972.2769 -27309.7912 310.5013 -49282.0681 -27140.4213 311.3637 -71.2999 -51.9729 309851.5131 6.2855 6.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48295000 PRESSURE: 48295500 -508.361 14.4066 68.631 14.4066 -650.542 370.329 68.631 370.329 240.372 GPRESSURE: 48295500 -383.475 88.1202 277.233 15.0649 -567.63 363.752 51.2951 148.69 100.727 PRESSAVG: 48295500 25.1191 -35.8962 -19.5514 -35.8962 -60.6271 77.1752 -19.5514 77.1752 -9.14441 GPRESSAVG: 48295500 24.9806 -34.6535 -19.0258 -36.0996 -61.1348 75.9993 -20.6945 74.9814 -9.60658 TIMING: 48295500 CPU: 62192.5, 0.00844985/step Wall: 62192.5, 0.00844985/step, 4.00077 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48295500 1880.7294 10399.9987 6899.1432 85.1530 -67670.8682 -832.4162 0.0000 0.0000 22095.6730 -27142.5871 312.2451 -49238.2601 -26969.6491 311.5242 -306.1767 -283.4595 311231.7874 -14.8841 -15.2536 PRESSURE: 48296000 -367.543 542.055 -66.8792 542.055 -988.787 -147.894 -66.8792 -147.894 -496.038 GPRESSURE: 48296000 -458.719 546.775 54.8502 367.354 -778.077 -103.549 -148.15 -144.593 -581.131 PRESSAVG: 48296000 -56.3735 63.8467 4.97626 63.8467 31.5391 -93.0582 4.97626 -93.0582 17.2171 GPRESSAVG: 48296000 -56.8324 65.1332 3.868 64.6998 31.8505 -93.271 4.84506 -91.191 15.8581 TIMING: 48296000 CPU: 62196.7, 0.00846468/step Wall: 62196.7, 0.00846468/step, 4.00662 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48296000 1897.1507 10439.7639 6858.1622 78.8710 -67511.7975 -827.4079 0.0000 0.0000 21871.7117 -27193.5459 309.0802 -49065.2576 -27020.4464 311.3473 -617.4561 -605.9757 310799.2040 -2.5391 -3.0413 LDB: ============= START OF LOAD BALANCING ============== 62201.5 LDB: ============== END OF LOAD BALANCING =============== 62201.5 LDB: =============== DONE WITH MIGRATION ================ 62201.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62201.8 LDB: Largest compute 952 load 0.040264 is 13.5% of average load 0.297445 LDB: Average compute 0.010229 is 3.4% of average load 0.297445 LDB: TIME 62201.8 LOAD: AVG 0.297445 MAX 0.320932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62201.8 LOAD: AVG 0.297445 MAX 0.320932 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62201.8 LOAD: AVG 0.297445 MAX 0.313598 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62201.8 LDB: =============== DONE WITH MIGRATION ================ 62201.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48296500 476.543 243.798 39.518 243.798 -337.329 -34.5297 39.518 -34.5297 525.575 GPRESSURE: 48296500 421.218 118.626 83.3856 251.271 -310.859 -83.6981 184.543 -33.6993 585.833 PRESSAVG: 48296500 55.4027 34.5817 59.4786 34.5817 -1.9843 -0.238052 59.4786 -0.238052 8.86976 GPRESSAVG: 48296500 57.0073 33.9338 59.5839 34.499 -2.54253 0.207029 60.1164 -0.924583 6.56014 TIMING: 48296500 CPU: 62200.9, 0.00843672/step Wall: 62200.9, 0.00843672/step, 3.99221 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48296500 1844.0938 10346.7469 6872.8176 78.9867 -67916.0535 -554.4648 0.0000 0.0000 22015.3084 -27312.5649 311.1094 -49327.8733 -27140.4273 310.1379 221.5962 232.0640 311341.3648 20.7627 20.3416 PRESSURE: 48297000 350.202 -135.056 57.6222 -135.056 126.55 35.924 57.6222 35.924 515.716 GPRESSURE: 48297000 371.657 17.015 128.223 -140.525 139.901 -202.327 0.234304 42.938 505.867 PRESSAVG: 48297000 18.4825 35.8262 -48.7223 35.8262 29.9471 0.909467 -48.7223 0.909467 10.9095 GPRESSAVG: 48297000 17.1469 37.7441 -50.3758 35.5572 30.4639 1.81944 -50.077 -0.761456 13.621 TIMING: 48297000 CPU: 62205.1, 0.00839768/step Wall: 62205.1, 0.00839768/step, 3.97257 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48297000 1827.2065 10416.4836 6855.5260 77.2831 -67960.3371 -700.0302 0.0000 0.0000 22092.8571 -27391.0110 312.2053 -49483.8681 -27226.0862 310.3514 330.8228 339.1417 309571.4575 19.7797 20.4106 PRESSURE: 48297500 207.996 471.742 112.053 471.742 459.184 166.954 112.053 166.954 112.845 GPRESSURE: 48297500 129.631 194.918 225.065 467.875 739.664 173.768 -145.042 200.114 -44.1962 PRESSAVG: 48297500 37.0884 38.5938 18.409 38.5938 -35.8636 33.2499 18.409 33.2499 23.8626 GPRESSAVG: 48297500 36.5059 37.4936 19.5426 36.7421 -35.1845 31.9156 19.2619 35.1032 22.6227 TIMING: 48297500 CPU: 62209.3, 0.00838924/step Wall: 62209.3, 0.00838925/step, 3.96741 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48297500 1862.0495 10341.7087 6889.2759 80.7683 -67999.1039 -385.1972 0.0000 0.0000 21871.7387 -27338.7600 309.0806 -49210.4987 -27174.4463 310.0913 260.0084 275.0331 310823.6624 8.3625 7.9814 LDB: ============= START OF LOAD BALANCING ============== 62214.9 LDB: ============== END OF LOAD BALANCING =============== 62214.9 LDB: =============== DONE WITH MIGRATION ================ 62214.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62215.3 LDB: Largest compute 754 load 0.040666 is 13.7% of average load 0.297281 LDB: Average compute 0.010240 is 3.4% of average load 0.297281 LDB: TIME 62215.3 LOAD: AVG 0.297281 MAX 0.322238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62215.3 LOAD: AVG 0.297281 MAX 0.322238 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62215.3 LOAD: AVG 0.297281 MAX 0.313555 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62215.3 LDB: =============== DONE WITH MIGRATION ================ 62215.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48298000 -211.887 128.659 -206.126 128.659 122.629 142.188 -206.126 142.188 -318.523 GPRESSURE: 48298000 -187.719 30.1617 -241.768 289.666 -35.4667 132.659 -329.05 -32.4928 -156.141 PRESSAVG: 48298000 36.1995 3.58817 -72.9068 3.58817 12.0909 2.54167 -72.9068 2.54167 -18.0256 GPRESSAVG: 48298000 39.034 3.21332 -70.2451 3.817 10.7791 1.66823 -74.8604 0.787289 -18.947 TIMING: 48298000 CPU: 62213.6, 0.00846789/step Wall: 62213.6, 0.00846789/step, 4.00343 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48298000 1872.0399 10396.5355 6865.1077 90.8111 -67795.5270 -568.0062 0.0000 0.0000 21912.2545 -27226.7844 309.6531 -49139.0390 -27057.5827 310.2322 -135.9272 -126.4422 311437.1461 10.0882 10.2887 PRESSURE: 48298500 -412.747 261.114 -96.8233 261.114 -249.337 93.5812 -96.8233 93.5812 -404.584 GPRESSURE: 48298500 -338.071 165.891 28.4983 375.013 -306.844 217.304 30.6871 -58.4787 -274.485 PRESSAVG: 48298500 27.5456 13.304 -17.7366 13.304 14.7992 -53.0845 -17.7366 -53.0845 9.01749 GPRESSAVG: 48298500 26.665 13.7571 -22.108 13.1721 13.3297 -53.7085 -15.7928 -51.8808 8.39967 TIMING: 48298500 CPU: 62217.8, 0.00844046/step Wall: 62217.8, 0.00844046/step, 3.98929 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48298500 1838.3438 10385.1553 6889.4008 77.2039 -67471.3397 -788.7484 0.0000 0.0000 21933.1572 -27136.8271 309.9485 -49069.9844 -26953.7584 310.9839 -355.5560 -306.4669 311762.2318 17.1208 16.1315 PRESSURE: 48299000 -184.008 -497.53 487.447 -497.53 604.673 199.772 487.447 199.772 -114.465 GPRESSURE: 48299000 -92.8504 -440.531 543.72 -350.123 607.485 223.658 484.647 41.6204 -201.084 PRESSAVG: 48299000 -22.95 18.9872 44.3268 18.9872 -16.5821 -5.20575 44.3268 -5.20575 -16.9594 GPRESSAVG: 48299000 -21.4244 19.5721 45.7006 16.6571 -15.9863 -6.81516 44.1781 -4.55438 -18.0031 TIMING: 48299000 CPU: 62222, 0.00839787/step Wall: 62222, 0.00839787/step, 3.96799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48299000 1810.4353 10227.6557 6860.8885 82.6347 -67491.5723 -737.6986 0.0000 0.0000 21858.0032 -27389.6535 308.8865 -49247.6567 -27212.7598 310.2321 102.0668 104.5168 312922.4854 -18.8305 -18.4713 PRESSURE: 48299500 -175.18 455.69 77.1955 455.69 280.627 233.988 77.1955 233.988 -385.885 GPRESSURE: 48299500 3.72025 368.082 137.978 251.73 68.0998 376.809 122.755 -108.811 -379.733 PRESSAVG: 48299500 -62.8513 6.24563 60.6271 6.24563 7.99256 6.39694 60.6271 6.39694 10.3728 GPRESSAVG: 48299500 -63.626 6.08418 60.9911 5.93154 5.9724 6.40495 60.4818 4.36885 11.7372 TIMING: 48299500 CPU: 62226.2, 0.0083822/step Wall: 62226.2, 0.0083822/step, 3.95943 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48299500 1883.9268 10448.2663 6879.1641 81.8158 -67686.0905 -634.6218 0.0000 0.0000 21884.0968 -27143.4425 309.2552 -49027.5393 -26972.1006 309.0535 -93.4793 -102.6375 311888.7858 -14.8287 -15.3054 LDB: ============= START OF LOAD BALANCING ============== 62228.4 LDB: ============== END OF LOAD BALANCING =============== 62228.4 LDB: =============== DONE WITH MIGRATION ================ 62228.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62228.8 LDB: Largest compute 952 load 0.038586 is 13.1% of average load 0.295553 LDB: Average compute 0.010158 is 3.4% of average load 0.295553 LDB: TIME 62228.8 LOAD: AVG 0.295553 MAX 0.317748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62228.8 LOAD: AVG 0.295553 MAX 0.317748 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62228.8 LOAD: AVG 0.295553 MAX 0.311105 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62228.8 LDB: =============== DONE WITH MIGRATION ================ 62228.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48300000 WRITING COORDINATES TO RESTART FILE AT STEP 48300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48300000 -19.9618 -262.476 64.9313 -262.476 -568.479 -22.0617 64.9313 -22.0617 -89.4329 GPRESSURE: 48300000 -100.161 -203.132 51.3109 -274.364 -587.342 -104.177 19.559 -76.8602 29.0919 PRESSAVG: 48300000 -16.8384 -4.21364 32.0716 -4.21364 32.6747 13.7728 32.0716 13.7728 11.8662 GPRESSAVG: 48300000 -16.8576 -6.33856 31.9004 -2.56395 31.2299 14.4524 31.4866 15.117 10.337 TIMING: 48300000 CPU: 62230.4, 0.00846641/step Wall: 62230.4, 0.00846641/step, 3.99803 hours remaining, 3852.328125 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: 48300000 1847.1144 10440.6121 6900.9405 70.5887 -67741.3707 -574.6647 0.0000 0.0000 22078.8122 -26977.9674 312.0068 -49056.7796 -26802.6604 311.2788 -225.9579 -219.4704 311952.7473 9.2342 8.2364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48300000 PRESSURE: 48300500 -582.025 402.891 164.153 402.891 -414.417 -7.17889 164.153 -7.17889 263.958 GPRESSURE: 48300500 -461.102 474.221 3.78512 343.633 -448.924 -28.2383 87.7864 -111.967 183.48 PRESSAVG: 48300500 6.12008 51.6041 41.1687 51.6041 30.5723 -105.876 41.1687 -105.876 26.1846 GPRESSAVG: 48300500 5.58544 52.1908 41.0222 49.5398 33.1219 -106.183 41.6514 -104.485 24.3027 TIMING: 48300500 CPU: 62234.7, 0.00847907/step Wall: 62234.7, 0.00847907/step, 4.00283 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48300500 1825.7178 10448.0367 6837.7576 75.3538 -67635.2514 -691.8874 0.0000 0.0000 22092.3119 -27047.9609 312.1976 -49140.2728 -26879.7002 311.4428 -244.1613 -242.1817 312187.9375 20.9590 21.0034 PRESSURE: 48301000 -414.071 43.0551 -135.788 43.0551 -241.583 -4.16006 -135.788 -4.16006 -519.329 GPRESSURE: 48301000 -281.522 30.9632 -209.668 -71.3579 -260.114 242.24 -252.392 -69.2666 -593.278 PRESSAVG: 48301000 24.347 4.0128 -14.209 4.0128 -54.6155 -68.7866 -14.209 -68.7866 -34.5564 GPRESSAVG: 48301000 24.43 3.3959 -15.4842 4.97784 -55.1505 -68.3414 -13.3078 -66.6676 -33.5646 TIMING: 48301000 CPU: 62238.9, 0.0084575/step Wall: 62238.9, 0.0084575/step, 3.99147 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48301000 1862.2721 10347.6137 6858.0965 79.9506 -67861.9975 -532.4101 0.0000 0.0000 21726.0106 -27520.4641 307.0212 -49246.4747 -27350.6511 310.4389 -391.6609 -378.3046 311225.4894 -21.6083 -21.4284 LDB: ============= START OF LOAD BALANCING ============== 62242 LDB: ============== END OF LOAD BALANCING =============== 62242 LDB: =============== DONE WITH MIGRATION ================ 62242 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62242.3 LDB: Largest compute 754 load 0.039662 is 13.4% of average load 0.296887 LDB: Average compute 0.010214 is 3.4% of average load 0.296887 LDB: TIME 62242.3 LOAD: AVG 0.296887 MAX 0.31775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62242.3 LOAD: AVG 0.296887 MAX 0.31775 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62242.3 LOAD: AVG 0.296887 MAX 0.313146 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62242.3 LDB: =============== DONE WITH MIGRATION ================ 62242.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48301500 591.806 515.53 -233.846 515.53 -280.704 -325.158 -233.846 -325.158 36.8159 GPRESSURE: 48301500 589.288 267.371 -2.66126 592.392 -263.77 -426.389 -295.399 -3.75999 127.199 PRESSAVG: 48301500 81.6056 -49.1806 54.3497 -49.1806 -29.7415 -71.3489 54.3497 -71.3489 0.773314 GPRESSAVG: 48301500 81.4236 -47.9767 54.2203 -47.1926 -29.4888 -72.1891 52.65 -72.8222 1.47343 TIMING: 48301500 CPU: 62243.1, 0.00846221/step Wall: 62243.1, 0.00846221/step, 3.99252 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48301500 1819.4652 10305.9510 6865.0807 86.3163 -67704.5260 -677.0821 0.0000 0.0000 21846.7403 -27458.0547 308.7273 -49304.7949 -27279.2196 309.6004 115.9726 150.9058 311847.2614 17.5458 17.8027 PRESSURE: 48302000 91.059 54.7361 -212.567 54.7361 18.4297 151.776 -212.567 151.776 216.79 GPRESSURE: 48302000 118.566 36.8164 -194.912 -82.1912 -40.6703 96.973 -60.2119 68.9824 239.829 PRESSAVG: 48302000 64.0057 17.7664 -61.957 17.7664 -58.5514 -11.3313 -61.957 -11.3313 -15.9149 GPRESSAVG: 48302000 65.433 17.6493 -64.3079 15.8381 -57.134 -12.2876 -59.9273 -9.21059 -16.5273 TIMING: 48302000 CPU: 62247.3, 0.00839514/step Wall: 62247.3, 0.00839514/step, 3.95971 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48302000 1861.3949 10330.6058 6897.1532 75.2660 -67731.7142 -772.3376 0.0000 0.0000 21862.5806 -27477.0513 308.9512 -49339.6319 -27322.4763 308.3501 108.7596 105.9082 311294.8813 -3.4869 -2.7428 PRESSURE: 48302500 833.972 -217.746 -307.067 -217.746 -286.575 -123.017 -307.067 -123.017 31.3858 GPRESSURE: 48302500 693.255 -272.805 -153.179 -126.681 -132.934 65.3305 -373.508 -192.972 72.86 PRESSAVG: 48302500 146.317 -8.83477 -63.2377 -8.83477 -60.508 20.9531 -63.2377 20.9531 0.962284 GPRESSAVG: 48302500 147.41 -9.39253 -63.6512 -7.97813 -61.5988 22.782 -64.2255 22.3784 1.94684 TIMING: 48302500 CPU: 62251.5, 0.00844012/step Wall: 62251.5, 0.00844012/step, 3.97975 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48302500 1802.9820 10163.0781 6905.2791 87.4298 -67594.4069 -725.9622 0.0000 0.0000 21927.1415 -27434.4586 309.8635 -49361.6000 -27261.9343 308.9306 192.9278 211.0605 311056.1362 28.9239 29.2525 LDB: ============= START OF LOAD BALANCING ============== 62255.5 LDB: ============== END OF LOAD BALANCING =============== 62255.5 LDB: =============== DONE WITH MIGRATION ================ 62255.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62255.8 LDB: Largest compute 754 load 0.039173 is 13.2% of average load 0.297112 LDB: Average compute 0.010226 is 3.4% of average load 0.297112 LDB: TIME 62255.8 LOAD: AVG 0.297112 MAX 0.31584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62255.8 LOAD: AVG 0.297112 MAX 0.31584 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62255.8 LOAD: AVG 0.297112 MAX 0.313208 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62255.8 LDB: =============== DONE WITH MIGRATION ================ 62255.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48303000 651.612 302.547 -142.346 302.547 -160.169 -272.478 -142.346 -272.478 282.118 GPRESSURE: 48303000 538.497 343.143 -141.673 386.219 -45.1455 -275.761 -116.151 -211.509 280.094 PRESSAVG: 48303000 113.204 21.359 -77.9446 21.359 -74.1246 -39.0854 -77.9446 -39.0854 6.87876 GPRESSAVG: 48303000 113.602 18.7431 -76.4451 24.0536 -74.4279 -39.0885 -81.1643 -38.2702 7.5477 TIMING: 48303000 CPU: 62255.8, 0.00848323/step Wall: 62255.8, 0.00848323/step, 3.9989 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48303000 1864.0726 10299.1891 6910.2364 84.6075 -67938.8926 -433.3767 0.0000 0.0000 21912.7180 -27301.4458 309.6597 -49214.1637 -27118.3537 309.6482 257.8535 257.8152 310724.0618 15.3195 15.5739 PRESSURE: 48303500 588.313 203.112 272.827 203.112 32.8904 -321.523 272.827 -321.523 -345.366 GPRESSURE: 48303500 507.845 40.4752 201.53 326.254 142.26 -243.951 195.541 -263.488 -232.073 PRESSAVG: 48303500 85.2654 -18.3539 -12.9921 -18.3539 -82.9016 -55.0543 -12.9921 -55.0543 23.5511 GPRESSAVG: 48303500 82.7083 -19.2615 -16.3935 -17.8692 -81.135 -55.0531 -11.2491 -54.7859 25.0557 TIMING: 48303500 CPU: 62260, 0.00835305/step Wall: 62260, 0.00835305/step, 3.93637 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48303500 1887.1234 10390.6362 6875.1275 74.9497 -67729.8104 -502.6216 0.0000 0.0000 21730.1682 -27274.4269 307.0800 -49004.5951 -27108.0605 309.8162 91.9457 139.3440 310072.0036 8.6383 8.8763 PRESSURE: 48304000 23.722 18.1863 -318.916 18.1863 -433.577 -170.962 -318.916 -170.962 -216.793 GPRESSURE: 48304000 2.14155 161.628 -305.762 -47.5027 -459.727 -211.018 -192.976 -57.8852 -67.1 PRESSAVG: 48304000 85.9786 -22.3068 15.4756 -22.3068 -17.6722 -77.0653 15.4756 -77.0653 -18.4662 GPRESSAVG: 48304000 86.6119 -20.4584 16.065 -24.4252 -15.9248 -76.117 14.7506 -77.0028 -16.8072 TIMING: 48304000 CPU: 62264.2, 0.00846142/step Wall: 62264.2, 0.00846142/step, 3.98627 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48304000 1881.2165 10476.7827 6833.9333 73.0510 -67906.1870 -538.1342 0.0000 0.0000 22056.8118 -27122.5260 311.6959 -49179.3378 -26958.0154 311.3109 -208.8824 -174.8953 310678.1608 16.6134 17.9600 LDB: ============= START OF LOAD BALANCING ============== 62269 LDB: ============== END OF LOAD BALANCING =============== 62269 LDB: =============== DONE WITH MIGRATION ================ 62269 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62269.3 LDB: Largest compute 754 load 0.041143 is 13.8% of average load 0.297822 LDB: Average compute 0.010223 is 3.4% of average load 0.297822 LDB: TIME 62269.3 LOAD: AVG 0.297822 MAX 0.322358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62269.3 LOAD: AVG 0.297822 MAX 0.322358 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62269.3 LOAD: AVG 0.297822 MAX 0.314019 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62269.3 LDB: =============== DONE WITH MIGRATION ================ 62269.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48304500 105.362 -411.611 110.214 -411.611 229.02 24.4439 110.214 24.4439 48.6086 GPRESSURE: 48304500 254.697 -457.733 -88.3158 -381.933 175.222 -13.0034 263.452 160.796 40.1811 PRESSAVG: 48304500 -13.3681 2.19651 10.8465 2.19651 4.2594 -23.0597 10.8465 -23.0597 6.13612 GPRESSAVG: 48304500 -12.8194 1.19205 9.89208 3.54746 5.15702 -22.7563 12.3515 -23.2639 3.6352 TIMING: 48304500 CPU: 62268.4, 0.00847639/step Wall: 62268.4, 0.00847639/step, 3.99214 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48304500 1885.2037 10375.2938 6864.1108 87.7133 -67617.7011 -699.5559 0.0000 0.0000 22185.6348 -26919.3006 313.5164 -49104.9353 -26747.1585 311.3344 127.6635 156.7000 310961.7814 -0.9909 -1.3424 WRITING COORDINATES TO DCD FILE AT STEP 48305000 WRITING COORDINATES TO RESTART FILE AT STEP 48305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48305000 14.5953 547.019 9.43469 547.019 -382.841 -50.4243 9.43469 -50.4243 -59.7906 GPRESSURE: 48305000 10.1346 578.973 36.1921 373.313 -319.094 -46.0019 249.934 60.7069 48.9552 PRESSAVG: 48305000 31.8262 27.5898 -20.3588 27.5898 -16.582 -32.1715 -20.3588 -32.1715 3.70446 GPRESSAVG: 48305000 31.7513 28.0183 -19.9416 28.026 -17.5183 -31.9232 -19.4724 -33.6479 6.25656 TIMING: 48305000 CPU: 62272.7, 0.00847172/step Wall: 62272.7, 0.00847172/step, 3.98877 hours remaining, 3852.328125 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: 48305000 1841.6790 10429.2696 6914.5046 87.2049 -67676.9244 -491.1338 0.0000 0.0000 22216.2660 -26679.1340 313.9493 -48895.4000 -26497.6563 312.4650 -142.6788 -86.6679 311992.7652 6.3162 6.8298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48305000 PRESSURE: 48305500 32.6199 124.55 95.6976 124.55 72.0088 -71.0045 95.6976 -71.0045 566.138 GPRESSURE: 48305500 97.6071 -120.383 -34.932 75.85 217.483 -36.4227 -1.10965 84.7068 366.15 PRESSAVG: 48305500 12.6426 -52.0573 -31.8602 -52.0573 -2.61661 -3.77848 -31.8602 -3.77848 30.0511 GPRESSAVG: 48305500 12.3117 -53.0834 -33.2776 -50.2177 -3.06173 -5.09893 -31.9509 -3.93656 29.2651 TIMING: 48305500 CPU: 62276.9, 0.00841991/step Wall: 62276.9, 0.0084199/step, 3.9632 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48305500 1837.6923 10377.9046 6892.6510 76.4568 -67939.3144 -321.5571 0.0000 0.0000 21963.9523 -27112.2144 310.3837 -49076.1667 -26937.4250 312.6095 223.5888 227.0799 311007.5910 13.3590 12.8383 LDB: ============= START OF LOAD BALANCING ============== 62282.5 LDB: ============== END OF LOAD BALANCING =============== 62282.5 LDB: =============== DONE WITH MIGRATION ================ 62282.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62282.8 LDB: Largest compute 754 load 0.042392 is 14.3% of average load 0.297333 LDB: Average compute 0.010247 is 3.4% of average load 0.297333 LDB: TIME 62282.8 LOAD: AVG 0.297333 MAX 0.322069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62282.8 LOAD: AVG 0.297333 MAX 0.322069 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62282.8 LOAD: AVG 0.297333 MAX 0.313451 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62282.8 LDB: =============== DONE WITH MIGRATION ================ 62282.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48306000 140.017 -238.246 262.223 -238.246 -99.4441 131.749 262.223 131.749 86.3428 GPRESSURE: 48306000 -14.2498 -89.4458 147.403 24.4838 -15.5675 27.854 311.532 95.455 210.931 PRESSAVG: 48306000 -6.41613 -76.7137 -38.64 -76.7137 5.9516 35.3147 -38.64 35.3147 -24.8737 GPRESSAVG: 48306000 -6.43273 -75.1801 -38.2976 -78.2758 4.02441 36.4191 -39.5169 34.6676 -24.6659 TIMING: 48306000 CPU: 62281.1, 0.00846442/step Wall: 62281.1, 0.00846442/step, 3.98298 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48306000 1906.9636 10322.9783 6817.4317 83.9121 -67938.5241 -643.1671 0.0000 0.0000 22071.3772 -27379.0283 311.9018 -49450.4055 -27208.0497 309.9997 42.3052 60.3713 309802.8344 -8.4461 -9.0247 PRESSURE: 48306500 -349.048 309.87 -209.458 309.87 -45.4353 189.674 -209.458 189.674 -318.281 GPRESSURE: 48306500 -261.652 234.608 -101.456 153.998 -181.669 -36.0411 -28.3453 295.234 -195.423 PRESSAVG: 48306500 65.7585 9.17032 24.3802 9.17032 -28.9398 -10.9314 24.3802 -10.9314 -1.72043 GPRESSAVG: 48306500 65.1772 8.40594 24.2603 9.89892 -28.9785 -12.1391 24.7811 -10.4172 -1.54614 TIMING: 48306500 CPU: 62285.3, 0.00844555/step Wall: 62285.3, 0.00844555/step, 3.97293 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48306500 1948.7943 10276.3586 6855.6465 90.5506 -67813.3857 -529.6201 0.0000 0.0000 22035.0254 -27136.6304 311.3881 -49171.6557 -26961.9549 310.3193 -237.5881 -212.9146 312009.6448 11.6994 11.5508 PRESSURE: 48307000 599.601 -100.035 -224.057 -100.035 -24.5521 -113.016 -224.057 -113.016 17.7352 GPRESSURE: 48307000 698.594 -131.628 -63.2572 -106.288 65.7669 96.3016 -285.306 -278.58 -47.0538 PRESSAVG: 48307000 56.3181 -7.13206 13.9066 -7.13206 -87.6372 11.7214 13.9066 11.7214 -6.20894 GPRESSAVG: 48307000 55.003 -8.1176 13.4039 -5.83228 -91.1865 13.3689 12.2723 6.21201 -6.57318 TIMING: 48307000 CPU: 62289.5, 0.00839002/step Wall: 62289.5, 0.00839002/step, 3.94564 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48307000 1871.3407 10312.2358 6872.6418 80.3065 -67822.8447 -419.8542 0.0000 0.0000 21898.6661 -27207.5079 309.4611 -49106.1740 -27041.0877 310.4043 197.5947 239.1024 310836.4623 -12.5094 -14.2522 PRESSURE: 48307500 -139.865 -234.289 214.468 -234.289 -36.026 35.7779 214.468 35.7779 148.538 GPRESSURE: 48307500 -200.267 -349.131 79.3982 -75.9792 -66.9934 156.524 -73.7777 248.847 254.919 PRESSAVG: 48307500 -43.0103 -45.2818 -11.0522 -45.2818 -14.7735 28.4027 -11.0522 28.4027 6.63687 GPRESSAVG: 48307500 -41.8316 -47.809 -12.7162 -47.0548 -14.3996 28.4465 -8.99152 29.708 6.81576 TIMING: 48307500 CPU: 62293.7, 0.00841426/step Wall: 62293.7, 0.00841426/step, 3.95587 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48307500 1885.9117 10360.8608 6847.1727 72.0877 -67887.7928 -653.8538 0.0000 0.0000 22022.5847 -27353.0291 311.2123 -49375.6137 -27182.1593 310.6802 -9.1177 -4.1138 310764.6508 -17.0490 -16.4718 LDB: ============= START OF LOAD BALANCING ============== 62296 LDB: ============== END OF LOAD BALANCING =============== 62296 LDB: =============== DONE WITH MIGRATION ================ 62296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62296.3 LDB: Largest compute 754 load 0.042547 is 14.3% of average load 0.297604 LDB: Average compute 0.010228 is 3.4% of average load 0.297604 LDB: TIME 62296.3 LOAD: AVG 0.297604 MAX 0.317873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62296.3 LOAD: AVG 0.297604 MAX 0.317873 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62296.3 LOAD: AVG 0.297604 MAX 0.313904 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62296.3 LDB: =============== DONE WITH MIGRATION ================ 62296.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48308000 488.881 373.023 -69.048 373.023 176.261 -212.575 -69.048 -212.575 141.425 GPRESSURE: 48308000 535.897 397.25 -122.588 313.119 213.763 -306.976 -105.421 -404.101 187.21 PRESSAVG: 48308000 19.638 31.0187 -23.1052 31.0187 -66.9753 10.4152 -23.1052 10.4152 14.7491 GPRESSAVG: 48308000 19.864 29.5971 -23.2097 29.9561 -66.6546 9.54048 -22.668 11.7548 12.1462 TIMING: 48308000 CPU: 62297.9, 0.00842434/step Wall: 62297.9, 0.00842434/step, 3.95944 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48308000 1865.1917 10380.5065 6865.3723 84.3901 -67867.1113 -480.1783 0.0000 0.0000 22039.7816 -27112.0475 311.4553 -49151.8291 -26928.0179 310.8285 268.8555 312.2898 312123.3213 -10.8627 -11.5481 PRESSURE: 48308500 -696.953 68.3957 149.078 68.3957 518.477 -49.4976 149.078 -49.4976 -439.323 GPRESSURE: 48308500 -601.24 128.266 57.9534 -96.0967 408.18 146.211 5.89927 39.6557 -344.406 PRESSAVG: 48308500 -10.4082 33.6336 6.03879 33.6336 -8.38454 -22.5089 6.03879 -22.5089 -0.213944 GPRESSAVG: 48308500 -10.5879 35.7998 6.03717 32.0108 -8.72789 -21.885 4.83426 -22.3415 -1.35991 TIMING: 48308500 CPU: 62302.1, 0.00836669/step Wall: 62302.1, 0.00836669/step, 3.93118 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48308500 1897.3038 10436.4876 6926.8264 81.6877 -67954.4162 -554.4481 0.0000 0.0000 21809.0726 -27357.4863 308.1950 -49166.5590 -27186.6777 310.6538 -205.9331 -179.1552 311391.8785 -6.3356 -6.8919 PRESSURE: 48309000 -179.548 -249.959 520.275 -249.959 -704.519 -183.798 520.275 -183.798 -318.149 GPRESSURE: 48309000 -150.482 3.50784 483.001 -252.484 -619.869 -179.875 329.298 -137.46 -327.026 PRESSAVG: 48309000 30.604 18.2455 45.1851 18.2455 -52.5394 -34.5302 45.1851 -34.5302 2.96749 GPRESSAVG: 48309000 30.4474 19.2264 43.7399 20.2416 -52.3009 -34.686 46.5589 -34.9939 5.83609 TIMING: 48309000 CPU: 62306.3, 0.00844556/step Wall: 62306.3, 0.00844556/step, 3.96707 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48309000 1808.9384 10439.8383 6906.3509 85.6667 -67787.0442 -767.7004 0.0000 0.0000 21749.3037 -27564.6466 307.3504 -49313.9503 -27398.5846 309.1722 -400.7387 -365.7921 311049.0370 -6.3226 -5.3391 LDB: ============= START OF LOAD BALANCING ============== 62309.4 LDB: ============== END OF LOAD BALANCING =============== 62309.4 LDB: =============== DONE WITH MIGRATION ================ 62309.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62309.8 LDB: Largest compute 3217 load 0.038902 is 13.0% of average load 0.298184 LDB: Average compute 0.010223 is 3.4% of average load 0.298184 LDB: TIME 62309.8 LOAD: AVG 0.298184 MAX 0.323812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62309.8 LOAD: AVG 0.298184 MAX 0.323812 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62309.8 LOAD: AVG 0.298184 MAX 0.314283 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62309.8 LDB: =============== DONE WITH MIGRATION ================ 62309.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48309500 82.1946 -14.662 -128.572 -14.662 -435.708 -338.283 -128.572 -338.283 457.729 GPRESSURE: 48309500 47.1349 -93.9983 -116.857 -155.145 -287.866 -216.487 -161.301 -165.477 402.301 PRESSAVG: 48309500 92.6441 32.1962 17.0638 32.1962 -47.6883 39.9759 17.0638 39.9759 15.0728 GPRESSAVG: 48309500 93.2173 29.9992 18.3859 31.6971 -49.9862 39.5471 16.538 41.8118 13.8633 TIMING: 48309500 CPU: 62310.6, 0.00852935/step Wall: 62310.6, 0.00852935/step, 4.00524 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48309500 1897.6304 10441.5421 6890.7251 77.0744 -67766.7364 -638.4130 0.0000 0.0000 21998.8195 -27099.3578 310.8764 -49098.1773 -26925.6648 311.0901 34.7386 53.8568 309857.9704 20.0095 19.0315 WRITING COORDINATES TO DCD FILE AT STEP 48310000 WRITING COORDINATES TO RESTART FILE AT STEP 48310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48310000 -215.07 -115.706 -340.62 -115.706 383.594 51.6989 -340.62 51.6989 -741.83 GPRESSURE: 48310000 -160.886 -168.961 -269.717 -41.0615 288.275 -7.63262 -659.178 -139.282 -641.676 PRESSAVG: 48310000 -10.3584 17.6314 -50.8732 17.6314 7.55144 6.06781 -50.8732 6.06781 9.76598 GPRESSAVG: 48310000 -10.485 21.1504 -51.0085 14.8839 8.12455 5.15346 -51.7007 5.45745 9.28246 TIMING: 48310000 CPU: 62314.9, 0.00854272/step Wall: 62314.9, 0.00854272/step, 4.01033 hours remaining, 3852.328125 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: 48310000 1853.7499 10345.6957 6884.0714 79.6919 -67767.1958 -788.1964 0.0000 0.0000 22113.4816 -27278.7017 312.4968 -49392.1832 -27092.9131 310.7662 -191.1019 -171.4289 310834.4024 2.3197 2.3073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48310000 PRESSURE: 48310500 -232.97 -222.066 130.052 -222.066 -198.48 31.7884 130.052 31.7884 453.482 GPRESSURE: 48310500 -318.104 -176.207 123.764 -60.7643 -125.837 -3.60548 167.165 164.713 477.413 PRESSAVG: 48310500 -46.9458 20.7323 -31.6308 20.7323 61.8135 6.9195 -31.6308 6.9195 -13.583 GPRESSAVG: 48310500 -46.4912 20.0978 -30.8434 21.3776 61.2578 6.34717 -30.0047 7.61452 -12.1701 TIMING: 48310500 CPU: 62319.2, 0.00856521/step Wall: 62319.2, 0.00856521/step, 4.0197 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48310500 1825.2883 10459.6403 6956.4610 82.1453 -67863.4879 -561.9484 0.0000 0.0000 21963.4068 -27138.4945 310.3760 -49101.9013 -26972.8475 310.9471 7.3443 11.1572 311997.8043 0.4283 0.8655 LDB: ============= START OF LOAD BALANCING ============== 62323.1 LDB: ============== END OF LOAD BALANCING =============== 62323.1 LDB: =============== DONE WITH MIGRATION ================ 62323.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62323.4 LDB: Largest compute 754 load 0.041926 is 14.1% of average load 0.296861 LDB: Average compute 0.010215 is 3.4% of average load 0.296861 LDB: TIME 62323.4 LOAD: AVG 0.296861 MAX 0.318818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62323.4 LOAD: AVG 0.296861 MAX 0.318818 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62323.4 LOAD: AVG 0.296861 MAX 0.312749 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62323.4 LDB: =============== DONE WITH MIGRATION ================ 62323.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48311000 233.748 -108.297 -13.9349 -108.297 39.1484 -102.342 -13.9349 -102.342 410.69 GPRESSURE: 48311000 165.903 112.574 86.9937 -111.558 -3.588 -132.667 316.167 -128.591 549.843 PRESSAVG: 48311000 9.70215 30.2522 30.3289 30.2522 -33.0019 10.9944 30.3289 10.9944 12.055 GPRESSAVG: 48311000 10.7885 29.6788 30.0783 31.385 -31.7604 9.66308 32.3639 10.1398 10.067 TIMING: 48311000 CPU: 62323.4, 0.00850332/step Wall: 62323.4, 0.00850332/step, 3.98947 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48311000 1874.3919 10409.6519 6859.2803 91.7388 -67847.9606 -494.0321 0.0000 0.0000 21998.1300 -27108.7999 310.8667 -49106.9299 -26941.3299 310.3616 227.8623 237.3858 311095.6841 -3.7483 -3.6350 PRESSURE: 48311500 545.115 -189.054 297.388 -189.054 721.369 -62.8881 297.388 -62.8881 -589.278 GPRESSURE: 48311500 702.558 -224.126 206.768 -24.0228 608.345 -28.7617 180.27 35.6235 -573.083 PRESSAVG: 48311500 9.52467 -3.17712 34.2273 -3.17712 -26.614 43.5821 34.2273 43.5821 -13.0549 GPRESSAVG: 48311500 8.84734 -4.44742 32.7145 -4.72926 -26.3832 44.8279 33.718 44.575 -12.3483 TIMING: 48311500 CPU: 62327.6, 0.00844707/step Wall: 62327.6, 0.00844707/step, 3.96191 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48311500 1841.3863 10381.6884 6821.7081 89.3407 -67826.1080 -637.1758 0.0000 0.0000 22029.2590 -27299.9013 311.3066 -49329.1604 -27128.0002 310.5694 225.7351 245.9401 310747.0411 -10.0481 -9.9614 PRESSURE: 48312000 -219.221 -454.143 -10.7818 -454.143 -89.3928 268.46 -10.7818 268.46 178.955 GPRESSURE: 48312000 -329.159 -252.332 56.943 -311.052 55.3358 320.129 34.3734 33.8631 188.556 PRESSAVG: 48312000 28.8917 -9.84038 48.7884 -9.84038 -24.3758 24.1586 48.7884 24.1586 0.959745 GPRESSAVG: 48312000 29.9137 -7.60047 46.8906 -7.91401 -24.5333 26.1204 48.7813 21.5462 3.11366 TIMING: 48312000 CPU: 62331.9, 0.00847723/step Wall: 62331.9, 0.00847724/step, 3.97488 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48312000 1823.9702 10275.2777 6847.0953 87.4240 -67728.1677 -627.8767 0.0000 0.0000 22030.9987 -27291.2786 311.3312 -49322.2773 -27123.3196 310.8957 -43.2196 -28.4225 310539.4637 1.8252 2.8314 LDB: ============= START OF LOAD BALANCING ============== 62336.6 LDB: ============== END OF LOAD BALANCING =============== 62336.6 LDB: =============== DONE WITH MIGRATION ================ 62336.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62337 LDB: Largest compute 754 load 0.044202 is 14.9% of average load 0.297501 LDB: Average compute 0.010227 is 3.4% of average load 0.297501 LDB: TIME 62337 LOAD: AVG 0.297501 MAX 0.332603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62337 LOAD: AVG 0.297501 MAX 0.332603 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62337 LOAD: AVG 0.297501 MAX 0.313479 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62337 LDB: =============== DONE WITH MIGRATION ================ 62337 Info: useSync: 1 useProxySync: 0 PRESSURE: 48312500 -160.75 336.182 -393.501 336.182 209.784 156.282 -393.501 156.282 150.637 GPRESSURE: 48312500 -24.7222 459.208 -375.069 76.9977 137.828 -9.49408 -196.282 128.944 187.234 PRESSAVG: 48312500 -55.8478 -62.1462 -62.6747 -62.1462 55.3209 0.13198 -62.6747 0.131981 17.2612 GPRESSAVG: 48312500 -55.8528 -61.9549 -63.696 -62.676 54.3652 -2.93271 -60.6598 -0.129429 18.4386 TIMING: 48312500 CPU: 62336.1, 0.00845648/step Wall: 62336.1, 0.00845648/step, 3.96397 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48312500 1847.3298 10423.5303 6852.0811 87.1838 -67868.9537 -529.5649 0.0000 0.0000 22007.9051 -27180.4885 311.0048 -49188.3936 -27010.7402 309.9143 66.5572 100.1133 311733.2042 5.5781 5.6504 PRESSURE: 48313000 -197.134 -330.703 -224.33 -330.703 -146.091 -82.726 -224.33 -82.726 -280.441 GPRESSURE: 48313000 -159.887 -188.89 -73.6004 -191.674 -48.785 -145.446 -270.837 -60.3163 -367.714 PRESSAVG: 48313000 15.6909 -44.8729 34.9075 -44.8729 -30.7187 -5.68259 34.9075 -5.68259 3.21758 GPRESSAVG: 48313000 14.2628 -46.3798 34.9346 -44.3211 -31.7758 -3.26873 34.7332 -6.51771 4.677 TIMING: 48313000 CPU: 62340.3, 0.00837834/step Wall: 62340.3, 0.00837834/step, 3.92618 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48313000 1944.7397 10250.3380 6847.3947 82.9875 -67917.1998 -642.3158 0.0000 0.0000 21983.2541 -27450.8015 310.6565 -49434.0556 -27274.4551 310.3797 -207.8888 -192.1285 309176.0942 -3.9367 -4.2787 PRESSURE: 48313500 186.748 -263.318 -154.967 -263.318 364.878 -136.286 -154.967 -136.286 -114.142 GPRESSURE: 48313500 168.101 -207.421 -197.28 -334.206 458.184 -146.082 -186.225 -129.894 -198.973 PRESSAVG: 48313500 -33.3294 -45.1265 26.1076 -45.1265 18.4935 -46.0359 26.1076 -46.0359 -5.6098 GPRESSAVG: 48313500 -32.0341 -45.4648 26.9832 -46.5287 19.8032 -45.9448 25.9525 -45.0155 -6.13996 TIMING: 48313500 CPU: 62344.5, 0.0084229/step Wall: 62344.5, 0.0084229/step, 3.9459 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48313500 1848.8962 10219.0639 6785.7602 77.9993 -67707.1766 -655.6305 0.0000 0.0000 21928.1649 -27502.9226 309.8780 -49431.0875 -27319.7879 308.8952 145.8283 142.4372 311286.5470 -6.8152 -6.1236 LDB: ============= START OF LOAD BALANCING ============== 62350.1 LDB: ============== END OF LOAD BALANCING =============== 62350.1 LDB: =============== DONE WITH MIGRATION ================ 62350.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62350.4 LDB: Largest compute 754 load 0.040794 is 13.7% of average load 0.297323 LDB: Average compute 0.010221 is 3.4% of average load 0.297323 LDB: TIME 62350.4 LOAD: AVG 0.297323 MAX 0.320104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62350.4 LOAD: AVG 0.297323 MAX 0.320104 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62350.4 LOAD: AVG 0.297323 MAX 0.313091 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62350.4 LDB: =============== DONE WITH MIGRATION ================ 62350.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48314000 -133.376 -191.166 -128.418 -191.166 -46.8594 16.9281 -128.418 16.9281 44.5364 GPRESSURE: 48314000 -4.76804 -235.056 -26.4217 -255.187 -91.5097 52.5691 -45.157 17.2611 6.41966 PRESSAVG: 48314000 -40.2293 -42.8832 -108.065 -42.8832 25.566 40.141 -108.065 40.141 1.73276 GPRESSAVG: 48314000 -42.012 -43.0799 -110.097 -43.5291 24.5638 39.73 -107.492 40.199 1.65095 TIMING: 48314000 CPU: 62348.7, 0.00843994/step Wall: 62348.7, 0.00843994/step, 3.95271 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48314000 1876.9534 10223.7373 6860.0754 79.5831 -67701.9694 -699.6754 0.0000 0.0000 21788.6227 -27572.6730 307.9060 -49361.2957 -27401.6370 309.5116 -45.2331 -29.9527 310675.9350 -4.3102 -5.2657 PRESSURE: 48314500 640.552 236.774 -21.5556 236.774 401.445 -111.648 -21.5556 -111.648 -608.378 GPRESSURE: 48314500 606.202 252.873 25.2554 238.298 471.201 -130.077 -67.4528 -396.611 -477.287 PRESSAVG: 48314500 17.6128 25.0368 -20.1453 25.0368 -26.9962 56.661 -20.1453 56.661 -3.11768 GPRESSAVG: 48314500 16.7227 27.0031 -20.6163 27.7916 -27.1174 56.7442 -19.6407 54.7803 -3.66397 TIMING: 48314500 CPU: 62352.9, 0.00840513/step Wall: 62352.9, 0.00840513/step, 3.93524 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48314500 1808.5805 10344.3321 6852.3530 80.8538 -67862.5464 -614.5432 0.0000 0.0000 21956.6093 -27434.3610 310.2799 -49390.9703 -27266.4191 309.0093 144.5396 200.0388 309982.8622 -4.1670 -4.6862 PRESSURE: 48315000 65.6442 149.119 367.465 149.119 -157.149 216.354 367.465 216.354 -129.053 GPRESSURE: 48315000 105.606 106.953 336.098 -6.59415 -105.594 253.645 317.666 120.548 -178.348 PRESSAVG: 48315000 45.9772 26.0684 -55.1556 26.0684 -34.699 50.9339 -55.1556 50.9339 -27.7127 GPRESSAVG: 48315000 45.2015 25.1553 -55.4567 25.6527 -34.7638 51.2933 -54.5654 52.8083 -28.1906 TIMING: 48315000 CPU: 62357.1, 0.00835591/step Wall: 62357.1, 0.00835591/step, 3.91103 hours remaining, 3852.328125 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: 48315000 1868.4097 10292.7143 6838.5343 83.2714 -67802.0714 -532.2879 0.0000 0.0000 21922.1181 -27329.3114 309.7925 -49251.4296 -27152.2368 309.3567 -73.5194 -59.4455 311712.4926 -5.4782 -5.9176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48315000 WRITING COORDINATES TO DCD FILE AT STEP 48315000 WRITING COORDINATES TO RESTART FILE AT STEP 48315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48315500 232.428 419.531 249.18 419.531 753.895 91.0409 249.18 91.0409 266.255 GPRESSURE: 48315500 322.952 446.987 256.374 380.838 772.426 140.265 233.579 339.78 174.759 PRESSAVG: 48315500 31.0923 1.22912 34.2245 1.22912 -20.0881 49.9349 34.2245 49.9349 -13.6774 GPRESSAVG: 48315500 29.9528 0.876778 34.2814 0.327082 -18.9334 47.5207 38.0276 50.0584 -13.424 TIMING: 48315500 CPU: 62361.3, 0.00848143/step Wall: 62361.3, 0.00848143/step, 3.9686 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48315500 1926.5131 10170.8631 6849.0545 82.3141 -67774.3571 -654.4840 0.0000 0.0000 22061.2319 -27338.8644 311.7584 -49400.0963 -27158.4927 310.3566 417.5257 423.3789 310423.4559 -0.8911 -0.8015 LDB: ============= START OF LOAD BALANCING ============== 62363.6 LDB: ============== END OF LOAD BALANCING =============== 62363.6 LDB: =============== DONE WITH MIGRATION ================ 62363.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62363.9 LDB: Largest compute 754 load 0.041516 is 14.0% of average load 0.297511 LDB: Average compute 0.010219 is 3.4% of average load 0.297511 LDB: TIME 62363.9 LOAD: AVG 0.297511 MAX 0.32044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62363.9 LOAD: AVG 0.297511 MAX 0.32044 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62363.9 LOAD: AVG 0.297511 MAX 0.313436 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62363.9 LDB: =============== DONE WITH MIGRATION ================ 62363.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48316000 -220.162 -15.6915 234.145 -15.6915 239.182 136.867 234.145 136.867 714.403 GPRESSURE: 48316000 -204.766 -81.7755 46.8127 -28.1445 277.594 246.167 213.585 273.375 690.001 PRESSAVG: 48316000 45.8906 13.3962 33.2919 13.3962 -46.4931 53.7747 33.2919 53.7747 -4.25884 GPRESSAVG: 48316000 45.5807 13.9539 32.6317 12.6705 -45.7461 54.8157 29.2572 54.5974 -5.86948 TIMING: 48316000 CPU: 62365.6, 0.00851693/step Wall: 62365.6, 0.00851693/step, 3.98403 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48316000 1835.4213 10461.1367 6903.1949 88.4061 -67636.8182 -816.1738 0.0000 0.0000 22043.4142 -27121.4188 311.5066 -49164.8331 -26953.8462 311.0906 244.4745 254.2766 310685.5298 -1.6205 -2.0116 PRESSURE: 48316500 114.074 -58.7902 -234.237 -58.7902 -224.397 -117.532 -234.237 -117.532 -394.255 GPRESSURE: 48316500 -54.4459 4.78789 -172.221 -93.3768 -85.2776 14.0907 -224.583 -53.4238 -315.345 PRESSAVG: 48316500 -7.35773 -1.72211 -51.1538 -1.72211 11.3142 -21.5244 -51.1538 -21.5244 -0.518991 GPRESSAVG: 48316500 -8.29238 -3.67729 -50.4501 0.163642 11.9458 -22.3247 -50.7468 -20.3414 -1.20471 TIMING: 48316500 CPU: 62369.8, 0.00841011/step Wall: 62369.8, 0.00841011/step, 3.93289 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48316500 1901.8950 10331.0999 6888.6474 79.2441 -67932.3373 -668.1679 0.0000 0.0000 21992.9644 -27406.6543 310.7937 -49399.6187 -27238.5994 310.8031 -168.1927 -151.6896 311207.5687 1.1458 0.8162 PRESSURE: 48317000 -536.358 385.992 -227.891 385.992 93.8229 253.308 -227.891 253.308 335.248 GPRESSURE: 48317000 -628.115 155.259 -272.897 256.704 125.803 449.768 -517.549 322.937 472.276 PRESSAVG: 48317000 29.2701 45.8342 -19.9798 45.8342 -18.5563 -3.34304 -19.9798 -3.34304 -6.75665 GPRESSAVG: 48317000 28.2947 46.8178 -19.0709 44.619 -20.6256 -1.94655 -20.5788 -6.63031 -6.88843 TIMING: 48317000 CPU: 62374, 0.00834286/step Wall: 62374, 0.00834286/step, 3.90029 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48317000 1850.8953 10310.3425 6849.0516 99.7641 -67915.2229 -658.5780 0.0000 0.0000 21847.6918 -27616.0556 308.7408 -49463.7475 -27452.2103 309.8749 -35.7621 -10.0119 311619.2868 1.3190 0.2602 LDB: ============= START OF LOAD BALANCING ============== 62377 LDB: ============== END OF LOAD BALANCING =============== 62377 LDB: =============== DONE WITH MIGRATION ================ 62377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62377.4 LDB: Largest compute 754 load 0.042029 is 14.1% of average load 0.297340 LDB: Average compute 0.010216 is 3.4% of average load 0.297340 LDB: TIME 62377.4 LOAD: AVG 0.29734 MAX 0.326252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62377.4 LOAD: AVG 0.29734 MAX 0.326252 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62377.4 LOAD: AVG 0.29734 MAX 0.313259 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62377.4 LDB: =============== DONE WITH MIGRATION ================ 62377.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48317500 91.8563 58.86 25.592 58.86 -253.131 -472.852 25.592 -472.852 -609.537 GPRESSURE: 48317500 -31.0412 53.1408 -109.634 -175.881 -214.327 -453.415 165.935 -497.298 -452.271 PRESSAVG: 48317500 30.071 38.7967 8.19658 38.7967 6.81151 -14.5059 8.19658 -14.5059 -6.20208 GPRESSAVG: 48317500 27.8724 35.7966 8.1065 37.0029 8.12119 -16.0814 9.82302 -15.1189 -5.69906 TIMING: 48317500 CPU: 62378.2, 0.00844561/step Wall: 62378.2, 0.00844561/step, 3.94715 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48317500 1883.5976 10265.1693 6877.8912 81.0994 -67815.9239 -801.7349 0.0000 0.0000 21854.2772 -27655.6240 308.8338 -49509.9013 -27494.0051 308.8196 -256.9371 -232.5462 309961.5442 10.2268 10.0982 PRESSURE: 48318000 -293.077 -124.682 -211.328 -124.682 -297.035 290.801 -211.328 290.801 -269.256 GPRESSURE: 48318000 -350.705 83.337 -47.0163 -180.559 -164.954 393.412 -177.245 186.137 -281.135 PRESSAVG: 48318000 -64.817 85.2235 26.1153 85.2235 48.1844 -52.4123 26.1153 -52.4123 38.5352 GPRESSAVG: 48318000 -63.0051 84.3001 24.9814 85.3734 48.5896 -54.5969 27.2201 -53.3102 37.3392 TIMING: 48318000 CPU: 62382.4, 0.0084009/step Wall: 62382.4, 0.0084009/step, 3.92509 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48318000 1851.3668 10397.4308 6853.4902 94.2461 -67816.6954 -582.9046 0.0000 0.0000 21920.4248 -27282.6414 309.7686 -49203.0662 -27118.0703 308.9399 -286.4562 -265.5976 311124.9293 7.3009 7.6412 PRESSURE: 48318500 -457.209 84.7133 86.1583 84.7133 -120.288 -92.8193 86.1583 -92.8193 -72.1461 GPRESSURE: 48318500 -380.196 -73.3309 85.1403 120.088 -107.01 144.562 -38.9642 10.239 -81.4791 PRESSAVG: 48318500 89.5332 91.0059 -21.1745 91.0059 -74.9565 11.0647 -21.1745 11.0647 -20.3419 GPRESSAVG: 48318500 88.6922 93.8068 -22.7538 91.0238 -73.0808 9.77558 -21.5604 12.6859 -18.4803 TIMING: 48318500 CPU: 62386.6, 0.00844881/step Wall: 62386.6, 0.00844881/step, 3.9463 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48318500 1807.6139 10499.8882 6871.1430 79.8949 -67938.2146 -682.4272 0.0000 0.0000 21899.2802 -27462.8216 309.4698 -49362.1018 -27286.3475 309.3290 -216.5479 -189.5615 310027.6842 -1.9218 -0.9563 LDB: ============= START OF LOAD BALANCING ============== 62390.6 LDB: ============== END OF LOAD BALANCING =============== 62390.6 LDB: =============== DONE WITH MIGRATION ================ 62390.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62390.9 LDB: Largest compute 144 load 0.041513 is 14.0% of average load 0.297538 LDB: Average compute 0.010231 is 3.4% of average load 0.297538 LDB: TIME 62390.9 LOAD: AVG 0.297538 MAX 0.328065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62390.9 LOAD: AVG 0.297538 MAX 0.328065 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62390.9 LOAD: AVG 0.297538 MAX 0.313385 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62390.9 LDB: =============== DONE WITH MIGRATION ================ 62390.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48319000 447.786 355.635 121.515 355.635 516.271 -98.1366 121.515 -98.1366 98.159 GPRESSURE: 48319000 488.306 495.609 61.1552 308.809 478.788 -86.6422 257.784 5.2539 250.386 PRESSAVG: 48319000 36.1704 38.1659 -10.6006 38.1659 -24.4999 5.5028 -10.6006 5.5028 -15.053 GPRESSAVG: 48319000 35.2309 38.1918 -11.8722 39.0072 -26.2775 6.35265 -10.1227 4.87283 -13.2066 TIMING: 48319000 CPU: 62390.9, 0.00850968/step Wall: 62390.9, 0.00850968/step, 3.97355 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48319000 1840.5363 10412.1048 6884.7332 81.0271 -68073.7715 -378.9709 0.0000 0.0000 21987.0459 -27247.2951 310.7100 -49234.3411 -27077.4508 309.7372 354.0722 405.8269 310010.7582 -1.1275 -1.4177 PRESSURE: 48319500 -174.075 217.822 -66.4484 217.822 450.376 -309.528 -66.4484 -309.528 618.307 GPRESSURE: 48319500 -113.027 311.944 -85.0168 75.1957 460.664 -463.375 9.63212 -369.43 584.312 PRESSAVG: 48319500 -62.4463 34.1027 -19.6985 34.1027 74.4855 -28.0039 -19.6985 -28.0039 14.1902 GPRESSAVG: 48319500 -62.2967 35.1078 -20.6435 34.1309 75.5626 -27.2559 -17.9151 -29.548 12.6191 TIMING: 48319500 CPU: 62395.1, 0.00839555/step Wall: 62395.1, 0.00839555/step, 3.91909 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48319500 1875.5365 10496.6077 6933.2751 74.3646 -67802.4118 -577.7467 0.0000 0.0000 21924.2979 -27076.0768 309.8233 -49000.3747 -26912.2970 310.9816 298.2025 310.6497 309540.1204 8.7432 8.6284 WRITING COORDINATES TO DCD FILE AT STEP 48320000 WRITING COORDINATES TO RESTART FILE AT STEP 48320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48320000 22.0989 419.233 208.169 419.233 224.78 322.755 208.169 322.755 -192.147 GPRESSURE: 48320000 192.466 316.158 134.483 293.168 82.6626 230.268 112.407 317.943 -140.659 PRESSAVG: 48320000 -42.5061 22.2864 -20.5843 22.2864 1.4064 17.3936 -20.5843 17.3936 12.99 GPRESSAVG: 48320000 -42.6351 21.5013 -19.894 22.0983 2.85258 18.8845 -21.1116 18.0875 13.1901 TIMING: 48320000 CPU: 62399.3, 0.00847693/step Wall: 62399.3, 0.00847693/step, 3.9559 hours remaining, 3852.328125 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: 48320000 1933.3555 10575.8242 6851.5832 85.1027 -68029.1302 -579.8301 0.0000 0.0000 21909.0645 -27254.0301 309.6081 -49163.0946 -27080.5981 311.5842 18.2442 44.8233 309972.1638 -9.3699 -8.8641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48320000 LDB: ============= START OF LOAD BALANCING ============== 62404.1 LDB: ============== END OF LOAD BALANCING =============== 62404.1 LDB: =============== DONE WITH MIGRATION ================ 62404.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62404.4 LDB: Largest compute 754 load 0.041084 is 13.8% of average load 0.298139 LDB: Average compute 0.010224 is 3.4% of average load 0.298139 LDB: TIME 62404.5 LOAD: AVG 0.298139 MAX 0.327937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62404.5 LOAD: AVG 0.298139 MAX 0.327937 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62404.5 LOAD: AVG 0.298139 MAX 0.314212 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62404.5 LDB: =============== DONE WITH MIGRATION ================ 62404.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48320500 32.2723 -301.076 -32.077 -301.076 306.072 -119.137 -32.077 -119.137 251.933 GPRESSURE: 48320500 -61.0382 -196.234 -47.8782 -357.898 410.188 86.7501 134.432 -83.1112 207.611 PRESSAVG: 48320500 -6.28655 51.5296 46.0338 51.5296 -18.1165 -24.6047 46.0338 -24.6047 42.328 GPRESSAVG: 48320500 -6.35734 50.552 48.637 53.2429 -18.6617 -25.185 45.9149 -23.1732 41.9861 TIMING: 48320500 CPU: 62403.6, 0.00852282/step Wall: 62403.6, 0.00852282/step, 3.97613 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48320500 1834.2498 10524.8783 6904.0969 87.1130 -68042.4460 -580.2201 0.0000 0.0000 22079.0879 -27193.2402 312.0107 -49272.3281 -27015.5917 311.3698 196.7593 185.5867 310353.2941 5.9750 5.6557 PRESSURE: 48321000 -376.79 125.248 -215.28 125.248 91.2974 291.307 -215.28 291.307 24.1356 GPRESSURE: 48321000 -129.023 68.0634 -199.988 89.0185 -56.9114 368.506 -213.208 -46.5425 -66.0566 PRESSAVG: 48321000 -33.4822 26.963 43.7679 26.963 52.8685 -51.1207 43.7679 -51.1207 22.3147 GPRESSAVG: 48321000 -34.0657 26.1291 43.2954 24.445 54.0632 -49.8508 45.1021 -51.0232 22.7127 TIMING: 48321000 CPU: 62407.8, 0.008492/step Wall: 62407.8, 0.008492/step, 3.96057 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48321000 1864.1543 10281.5822 6896.7805 89.9120 -67838.5333 -725.6637 0.0000 0.0000 21954.1332 -27477.6348 310.2449 -49431.7680 -27296.1048 309.7789 -87.1189 -83.9971 309134.9237 13.9004 14.2367 PRESSURE: 48321500 -122.907 34.8124 128.142 34.8124 -146.711 220.632 128.142 220.632 -334.983 GPRESSURE: 48321500 37.0975 20.8313 240.642 36.685 -292.425 158.967 78.7684 229.746 -248.811 PRESSAVG: 48321500 29.6784 -14.1562 26.253 -14.1562 18.3593 15.2248 26.253 15.2248 28.0273 GPRESSAVG: 48321500 29.9627 -15.3537 25.9562 -11.2194 19.1932 13.8038 25.6278 17.1652 29.1572 TIMING: 48321500 CPU: 62412.1, 0.00851667/step Wall: 62412.1, 0.00851667/step, 3.9709 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48321500 1890.0422 10336.7727 6905.7829 84.0379 -67962.4463 -696.9773 0.0000 0.0000 21973.7623 -27469.0255 310.5223 -49442.7878 -27289.8509 309.6116 -201.5337 -168.0461 309820.9971 25.3550 26.1044 LDB: ============= START OF LOAD BALANCING ============== 62417.7 LDB: ============== END OF LOAD BALANCING =============== 62417.7 LDB: =============== DONE WITH MIGRATION ================ 62417.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62418 LDB: Largest compute 952 load 0.040804 is 13.7% of average load 0.298408 LDB: Average compute 0.010269 is 3.4% of average load 0.298408 LDB: TIME 62418 LOAD: AVG 0.298408 MAX 0.326239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62418 LOAD: AVG 0.298408 MAX 0.326239 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62418 LOAD: AVG 0.298408 MAX 0.31454 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62418 LDB: =============== DONE WITH MIGRATION ================ 62418 Info: useSync: 1 useProxySync: 0 PRESSURE: 48322000 449.741 76.3445 -145.13 76.3445 612.864 522.411 -145.13 522.411 192.158 GPRESSURE: 48322000 575.414 61.6238 -283.705 -79.0763 643.838 606.273 -83.298 478.986 112.468 PRESSAVG: 48322000 -25.4157 -30.376 -3.48136 -30.376 57.8221 -13.923 -3.48136 -13.923 2.18922 GPRESSAVG: 48322000 -25.4308 -29.8262 -6.19914 -31.0123 58.0779 -13.311 -6.47844 -14.596 1.41054 TIMING: 48322000 CPU: 62416.3, 0.00844768/step Wall: 62416.3, 0.00844768/step, 3.93756 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48322000 1830.4825 10187.0005 6898.9385 76.2285 -67884.1740 -678.1625 0.0000 0.0000 22075.9090 -27493.7775 311.9658 -49569.6865 -27320.7521 309.5849 418.2544 443.9068 309263.4581 11.5319 11.3526 PRESSURE: 48322500 -116.317 176.91 116.132 176.91 -569.782 -426.393 116.132 -426.393 -170.887 GPRESSURE: 48322500 -150.723 130.338 36.7084 138.958 -578.617 -310.193 71.9808 -626.005 -80.6737 PRESSAVG: 48322500 23.9361 -13.0524 -2.1518 -13.0524 -1.30741 -27.1182 -2.1518 -27.1182 13.8537 GPRESSAVG: 48322500 21.9877 -11.6409 -2.21428 -13.5719 -2.04232 -27.3326 -2.50736 -26.6921 11.8864 TIMING: 48322500 CPU: 62420.5, 0.00842217/step Wall: 62420.5, 0.00842217/step, 3.9245 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48322500 1795.5414 10279.3519 6855.5436 79.4497 -67588.5063 -896.1104 0.0000 0.0000 21974.1112 -27500.6189 310.5273 -49474.7301 -27318.4559 309.8814 -285.6621 -270.0047 310348.9090 12.1608 10.6106 PRESSURE: 48323000 -540.733 -53.4657 -257.961 -53.4657 427.086 57.7713 -257.961 57.7713 -214.233 GPRESSURE: 48323000 -452.551 -101 -291.406 -32.913 402.75 -36.1087 -227.211 218.773 -178.094 PRESSAVG: 48323000 2.13918 29.2405 36.0429 29.2405 23.1824 -27.0689 36.0429 -27.0689 -15.4194 GPRESSAVG: 48323000 -0.345132 28.909 34.6389 31.5156 23.4454 -27.0256 35.6097 -26.5579 -16.3506 TIMING: 48323000 CPU: 62424.7, 0.00843163/step Wall: 62424.7, 0.00843163/step, 3.92773 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48323000 1856.9583 10398.9791 6813.1218 100.2799 -67667.6337 -691.9819 0.0000 0.0000 21976.4481 -27213.8283 310.5603 -49190.2765 -27045.7612 308.8586 -109.2934 -75.9651 311004.9011 3.3007 2.2499 PRESSURE: 48323500 -38.1309 -32.5494 233.052 -32.5494 749.349 51.2345 233.052 51.2345 1182.37 GPRESSURE: 48323500 -148.9 -12.9008 205.25 -175.541 707.672 -71.8744 70.958 120.5 1264.71 PRESSAVG: 48323500 -10.2887 13.7033 64.3851 13.7033 -23.4065 7.05006 64.3851 7.05006 12.1408 GPRESSAVG: 48323500 -9.23174 14.6716 64.691 12.3341 -22.0257 10.3899 62.3613 9.13034 11.8411 TIMING: 48323500 CPU: 62429, 0.00847678/step Wall: 62429, 0.00847678/step, 3.94759 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48323500 1862.3677 10466.8501 6829.0581 75.6271 -67937.7442 -499.5935 0.0000 0.0000 21968.7723 -27234.6623 310.4518 -49203.4347 -27074.8068 308.8937 631.1968 607.8278 309267.0041 -7.1848 -6.4721 LDB: ============= START OF LOAD BALANCING ============== 62431.2 LDB: ============== END OF LOAD BALANCING =============== 62431.2 LDB: =============== DONE WITH MIGRATION ================ 62431.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62431.5 LDB: Largest compute 144 load 0.040236 is 13.5% of average load 0.298069 LDB: Average compute 0.010264 is 3.4% of average load 0.298069 LDB: TIME 62431.6 LOAD: AVG 0.298069 MAX 0.326042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62431.6 LOAD: AVG 0.298069 MAX 0.326042 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62431.6 LOAD: AVG 0.298069 MAX 0.31433 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62431.6 LDB: =============== DONE WITH MIGRATION ================ 62431.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48324000 430.638 211.836 -342.248 211.836 811.804 -36.7493 -342.248 -36.7493 -58.9039 GPRESSURE: 48324000 400.051 170.509 -149.14 221.946 927.752 -109.718 -292.805 73.0824 -46.1371 PRESSAVG: 48324000 -4.35326 7.96707 26.4282 7.96707 22.0381 -24.205 26.4282 -24.205 15.9949 GPRESSAVG: 48324000 -5.12212 7.36946 25.4849 9.71867 23.6212 -24.0901 27.7329 -27.1274 15.3628 TIMING: 48324000 CPU: 62433.2, 0.00846193/step Wall: 62433.2, 0.00846193/step, 3.9395 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48324000 1838.3639 10269.7282 6785.0973 77.0084 -67806.8811 -542.3679 0.0000 0.0000 22237.6734 -27141.3778 314.2518 -49379.0511 -26950.5321 310.4704 394.5126 427.2222 309024.1981 11.2266 11.2873 PRESSURE: 48324500 317.306 34.6438 358.079 34.6438 172.137 -51.6823 358.079 -51.6823 291.414 GPRESSURE: 48324500 310.13 107.444 432.651 -123.944 146.761 276.519 241.176 -42.6762 337.73 PRESSAVG: 48324500 20.5827 61.8286 4.12014 61.8286 -5.53013 35.2031 4.12014 35.2031 3.30551 GPRESSAVG: 48324500 19.039 61.0635 5.20405 59.4389 -5.5187 35.6404 5.49669 37.9908 4.11473 TIMING: 48324500 CPU: 62437.4, 0.00840003/step Wall: 62437.4, 0.00840003/step, 3.90951 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48324500 1843.2183 10445.1401 6824.5076 74.7033 -67701.1360 -664.5899 0.0000 0.0000 22022.3230 -27155.8335 311.2086 -49178.1566 -26987.9505 312.1488 260.2857 264.8737 310528.2406 6.1194 5.8784 WRITING COORDINATES TO DCD FILE AT STEP 48325000 WRITING COORDINATES TO RESTART FILE AT STEP 48325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48325000 -847.146 -315.196 -107.458 -315.196 -149.396 -169.912 -107.458 -169.912 -151.101 GPRESSURE: 48325000 -790.679 -230.319 -50.5388 -83.562 -64.8526 -124.117 107.645 61.0805 -212.942 PRESSAVG: 48325000 -40.2424 -42.2432 56.8211 -42.2432 27.3422 42.7326 56.8211 42.7326 36.921 GPRESSAVG: 48325000 -37.8526 -40.4146 57.1806 -42.1218 26.4803 42.227 55.2564 41.1424 36.0133 TIMING: 48325000 CPU: 62441.6, 0.00848794/step Wall: 62441.6, 0.00848793/step, 3.94925 hours remaining, 3852.328125 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: 48325000 1950.4201 10465.6453 6777.1507 91.4802 -67990.1852 -550.3929 0.0000 0.0000 21938.1210 -27317.7607 310.0187 -49255.8817 -27142.4312 311.8602 -382.5477 -356.1579 310502.7800 8.0069 8.2137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48325000 LDB: ============= START OF LOAD BALANCING ============== 62444.7 LDB: ============== END OF LOAD BALANCING =============== 62444.7 LDB: =============== DONE WITH MIGRATION ================ 62444.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62445.1 LDB: Largest compute 144 load 0.042764 is 14.3% of average load 0.298702 LDB: Average compute 0.010272 is 3.4% of average load 0.298702 LDB: TIME 62445.1 LOAD: AVG 0.298702 MAX 0.322555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62445.1 LOAD: AVG 0.298702 MAX 0.322555 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62445.1 LOAD: AVG 0.298702 MAX 0.31463 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62445.1 LDB: =============== DONE WITH MIGRATION ================ 62445.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48325500 -117.174 -243.8 -336.021 -243.8 253.553 -114.973 -336.021 -114.973 -39.1046 GPRESSURE: 48325500 -139.524 -140.46 -358.517 -265.35 289.44 -228.551 34.6346 -206.404 9.54015 PRESSAVG: 48325500 -7.50169 62.3862 30.5485 62.3862 -7.95796 27.2184 30.5485 27.2184 -11.7207 GPRESSAVG: 48325500 -8.7945 61.3791 30.5173 62.3206 -7.77062 26.568 30.9749 28.0546 -11.6482 TIMING: 48325500 CPU: 62445.9, 0.00843774/step Wall: 62445.9, 0.00843774/step, 3.92472 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48325500 1864.5159 10444.0075 6807.5445 81.5688 -67586.5584 -741.9971 0.0000 0.0000 21928.7860 -27202.1328 309.8867 -49130.9188 -27038.6449 311.0544 32.4251 53.1520 310333.6943 -9.0601 -9.4044 PRESSURE: 48326000 491.951 57.0103 -43.9313 57.0103 -193.942 35.9863 -43.9313 35.9863 -0.23397 GPRESSURE: 48326000 570.929 153.113 -106.678 39.6375 -99.9431 156.741 293.298 311.848 -122.547 PRESSAVG: 48326000 -30.3153 -32.0086 -2.41764 -32.0086 -1.87072 7.86019 -2.41764 7.86019 17.7428 GPRESSAVG: 48326000 -29.8332 -28.2713 -1.39366 -32.0938 -1.82808 5.88085 -2.04812 8.81988 17.2626 TIMING: 48326000 CPU: 62450, 0.00835772/step Wall: 62450, 0.00835772/step, 3.88634 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48326000 1806.8400 10393.2063 6863.7343 90.7352 -67893.1979 -593.4370 0.0000 0.0000 21899.3718 -27432.7474 309.4711 -49332.1192 -27265.6404 309.4294 99.2583 116.1460 310145.1809 -4.8144 -4.7996 PRESSURE: 48326500 555.801 -30.6064 208.524 -30.6064 809.745 248.654 208.524 248.654 98.9538 GPRESSURE: 48326500 497.431 -43.1894 215.286 84.8645 834.666 187.642 359.295 -129.271 233.436 PRESSAVG: 48326500 61.4402 -49.7922 63.8164 -49.7922 -47.5498 32.9229 63.8164 32.9229 -10.2831 GPRESSAVG: 48326500 60.6918 -50.3764 65.4243 -48.9477 -45.475 32.7209 65.0241 31.2199 -7.92669 TIMING: 48326500 CPU: 62454.2, 0.00838374/step Wall: 62454.2, 0.00838374/step, 3.89728 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48326500 1878.5316 10414.9917 6828.3327 85.8405 -67594.8518 -816.6309 0.0000 0.0000 22089.3584 -27114.4278 312.1559 -49203.7862 -26934.2118 310.4445 488.1665 521.8442 308837.2252 1.2024 2.4300 LDB: ============= START OF LOAD BALANCING ============== 62458.2 LDB: ============== END OF LOAD BALANCING =============== 62458.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62458.2 LDB: ============= START OF LOAD BALANCING ============== 62458.5 LDB: Largest compute 952 load 0.039749 is 13.3% of average load 0.299180 LDB: Average compute 0.010309 is 3.4% of average load 0.299180 LDB: TIME 62458.5 LOAD: AVG 0.29918 MAX 0.321456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62458.5 LOAD: AVG 0.29918 MAX 0.321456 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62458.5 LOAD: AVG 0.29918 MAX 0.315494 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62458.5 LDB: =============== DONE WITH MIGRATION ================ 62458.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48327000 170.243 -206.11 -103.171 -206.11 119.965 -181.668 -103.171 -181.668 -238.021 GPRESSURE: 48327000 139.633 -34.8698 -136.814 -267.82 145.163 -156.502 -66.8041 -131.404 -160.587 PRESSAVG: 48327000 -67.6019 -61.7209 24.4444 -61.7209 -14.4032 70.9032 24.4444 70.9032 27.0775 GPRESSAVG: 48327000 -65.843 -59.6025 23.3153 -63.2464 -13.1124 72.7866 22.7152 68.491 28.2937 TIMING: 48327000 CPU: 62458.5, 0.00847808/step Wall: 62458.5, 0.00847808/step, 3.93995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48327000 1777.8670 10309.7801 6836.5743 77.8544 -67489.7526 -774.8154 0.0000 0.0000 21953.1776 -27309.3147 310.2314 -49262.4922 -27135.8139 310.8483 17.3954 41.4030 309192.0904 -18.3092 -16.8872 PRESSURE: 48327500 178.815 81.8084 246.288 81.8084 931.058 -1.95557 246.288 -1.95557 -394.214 GPRESSURE: 48327500 116.523 -158.383 367.325 -188.739 960.858 -187.995 159.337 54.9898 -294.175 PRESSAVG: 48327500 15.0771 -18.8577 -41.0003 -18.8577 -60.9996 74.4034 -41.0003 74.4034 9.73548 GPRESSAVG: 48327500 15.0889 -20.6691 -39.8121 -20.213 -62.4969 71.8993 -40.3186 77.0289 9.3243 TIMING: 48327500 CPU: 62462.7, 0.00841078/step Wall: 62462.7, 0.00841077/step, 3.90751 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48327500 1891.7344 10336.9941 6884.0117 77.8975 -68094.8134 -495.2842 0.0000 0.0000 21981.4512 -27418.0087 310.6310 -49399.4599 -27244.9987 309.9879 238.5531 261.0689 309420.6615 -12.0623 -12.6945 PRESSURE: 48328000 -229.725 31.0735 -337.667 31.0735 -827.026 146.871 -337.667 146.871 -671.434 GPRESSURE: 48328000 -199.235 22.8413 -358.515 -128.136 -684.536 93.7305 -328.655 -31.1733 -750.537 PRESSAVG: 48328000 11.5659 -40.4862 10.5755 -40.4862 -1.96767 -58.1025 10.5755 -58.1025 19.9003 GPRESSAVG: 48328000 12.6125 -39.8576 10.0601 -41.8262 -3.46129 -57.4643 10.3324 -56.4412 19.5325 TIMING: 48328000 CPU: 62466.9, 0.00841977/step Wall: 62466.9, 0.00841977/step, 3.91052 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48328000 1920.2872 10491.0480 6888.3962 94.9420 -67362.8326 -890.6217 0.0000 0.0000 22053.9514 -26804.8295 311.6555 -48858.7809 -26637.4681 311.7292 -576.0617 -544.7692 310001.5063 9.8328 9.5612 LDB: ============= START OF LOAD BALANCING ============== 62471.6 LDB: ============== END OF LOAD BALANCING =============== 62471.6 LDB: =============== DONE WITH MIGRATION ================ 62471.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62472 LDB: Largest compute 754 load 0.039670 is 13.2% of average load 0.299810 LDB: Average compute 0.010307 is 3.4% of average load 0.299810 LDB: TIME 62472 LOAD: AVG 0.29981 MAX 0.321724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62472 LOAD: AVG 0.29981 MAX 0.321724 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62472 LOAD: AVG 0.29981 MAX 0.316035 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62472 LDB: =============== DONE WITH MIGRATION ================ 62472 Info: useSync: 1 useProxySync: 0 PRESSURE: 48328500 -323.859 13.267 -161.299 13.267 470.282 -208.923 -161.299 -208.923 292.43 GPRESSURE: 48328500 -89.9635 155.946 -289.985 100.012 351.161 -104.161 -80.4781 -371.843 191.321 PRESSAVG: 48328500 40.4434 28.6353 23.689 28.6353 -22.3865 -15.468 23.689 -15.468 -3.49481 GPRESSAVG: 48328500 42.7818 27.6117 26.3644 29.0055 -21.379 -18.4058 21.7858 -14.5009 -3.03677 TIMING: 48328500 CPU: 62471.1, 0.00840649/step Wall: 62471.1, 0.00840648/step, 3.90318 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48328500 1862.2830 10180.6392 6824.9984 90.0852 -67626.1929 -734.3844 0.0000 0.0000 22049.4217 -27353.1499 311.5915 -49402.5716 -27172.9468 310.2435 146.2842 150.8395 308728.8823 4.8540 6.1220 PRESSURE: 48329000 -68.8483 -37.0115 181.031 -37.0115 543.442 -161.502 181.031 -161.502 -382.321 GPRESSURE: 48329000 -39.4036 -161.5 -81.7443 82.6106 387.502 -386.022 12.6565 -229.512 -264.719 PRESSAVG: 48329000 -7.24986 14.3549 31.3673 14.3549 -13.1194 -86.999 31.3673 -86.999 -1.15816 GPRESSAVG: 48329000 -8.37237 13.6151 30.9979 15.5294 -15.0668 -85.6842 31.0418 -90.1708 2.03648 TIMING: 48329000 CPU: 62475.3, 0.00843804/step Wall: 62475.3, 0.00843804/step, 3.91666 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48329000 1860.7602 10364.9904 6851.9188 87.2562 -67682.6405 -709.7914 0.0000 0.0000 22050.0163 -27177.4899 311.5999 -49227.5062 -27003.9794 310.4735 30.7574 27.7934 310659.0331 -7.1758 -7.1342 PRESSURE: 48329500 -192.326 -123.183 3.17186 -123.183 -761.032 247.067 3.17186 247.067 71.6185 GPRESSURE: 48329500 -205.85 -39.7791 23.7097 -138.359 -762.081 248.464 -49.9504 245.489 170.846 PRESSAVG: 48329500 100.612 -11.2043 3.71853 -11.2043 -60.2468 -2.08637 3.71853 -2.08637 10.9446 GPRESSAVG: 48329500 98.2681 -8.87658 4.2283 -9.18851 -60.4997 -1.67513 3.53172 -1.50465 10.356 TIMING: 48329500 CPU: 62479.5, 0.00841683/step Wall: 62479.5, 0.00841683/step, 3.90564 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48329500 1901.7785 10313.9605 6895.4020 85.7073 -67522.9181 -868.3548 0.0000 0.0000 22134.9259 -27059.4987 312.7998 -49194.4247 -26888.3651 311.6382 -293.9131 -265.6952 310561.2026 17.1032 16.0415 LDB: ============= START OF LOAD BALANCING ============== 62485.1 LDB: ============== END OF LOAD BALANCING =============== 62485.1 LDB: =============== DONE WITH MIGRATION ================ 62485.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62485.5 LDB: Largest compute 952 load 0.041272 is 13.9% of average load 0.297717 LDB: Average compute 0.010239 is 3.4% of average load 0.297717 LDB: TIME 62485.5 LOAD: AVG 0.297717 MAX 0.321829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62485.5 LOAD: AVG 0.297717 MAX 0.321829 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62485.5 LOAD: AVG 0.297717 MAX 0.31356 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62485.5 LDB: =============== DONE WITH MIGRATION ================ 62485.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48330000 -73.429 -30.3659 352.382 -30.3659 612.935 -38.4149 352.382 -38.4149 162.798 GPRESSURE: 48330000 -58.1303 -133.906 430.262 -80.8653 793.631 24.5605 94.6814 -10.9933 44.5781 PRESSAVG: 48330000 35.3711 5.14005 23.6666 5.14005 -55.2119 -16.7428 23.6666 -16.7428 -10.2932 GPRESSAVG: 48330000 35.3818 5.33987 22.705 4.72715 -56.8524 -15.0022 23.8719 -19.1696 -11.1353 TIMING: 48330000 CPU: 62483.8, 0.00845809/step Wall: 62483.8, 0.00845809/step, 3.92361 hours remaining, 3852.328125 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: 48330000 1773.7886 10337.3297 6873.3561 80.3653 -67731.4764 -702.2836 0.0000 0.0000 22124.4642 -27244.4560 312.6520 -49368.9202 -27071.2975 310.8717 234.1015 260.0262 309768.7164 -10.0447 -10.8686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48330000 WRITING COORDINATES TO DCD FILE AT STEP 48330000 WRITING COORDINATES TO RESTART FILE AT STEP 48330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48330500 -248.911 145.241 48.8584 145.241 264.551 -76.1561 48.8584 -76.1561 390.099 GPRESSURE: 48330500 -101.458 160.599 -145.994 -164.95 135.649 -64.8559 226.766 116.874 429.952 PRESSAVG: 48330500 107.623 42.2312 112.581 42.2312 -82.4009 -57.3885 112.581 -57.3885 -0.653308 GPRESSAVG: 48330500 108.66 42.2246 111.097 41.7173 -81.5027 -57.9845 113.954 -55.4874 0.165372 TIMING: 48330500 CPU: 62488, 0.0085109/step Wall: 62488, 0.0085109/step, 3.94693 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48330500 1845.1116 10311.6585 6860.3685 88.1509 -67645.0744 -764.6031 0.0000 0.0000 22164.2991 -27140.0889 313.2149 -49304.3880 -26964.3255 310.3067 135.2466 154.7141 308681.8978 8.1894 9.1074 PRESSURE: 48331000 58.68 377.148 355.348 377.148 -595.377 -230.75 355.348 -230.75 296.013 GPRESSURE: 48331000 113.631 403.713 366.343 122.732 -516.027 -97.2642 416.936 -151.42 227.17 PRESSAVG: 48331000 87.9483 2.6244 50.5603 2.6244 -66.9754 -6.66137 50.5603 -6.66137 -15.3189 GPRESSAVG: 48331000 89.2918 1.84242 53.5412 2.34499 -69.2133 -5.6181 50.1521 -5.59168 -14.2758 TIMING: 48331000 CPU: 62492.2, 0.00847362/step Wall: 62492.2, 0.00847362/step, 3.92846 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48331000 1821.2854 10223.1885 6917.8489 81.8251 -67786.0529 -664.3832 0.0000 0.0000 21996.2700 -27410.0181 310.8404 -49406.2881 -27225.6091 310.5080 -80.2280 -58.4083 311246.0127 1.8847 1.9342 PRESSURE: 48331500 -54.0318 41.2227 426.868 41.2227 -115.015 295.539 426.868 295.539 404.251 GPRESSURE: 48331500 50.9076 -71.2687 500.669 -0.338987 -35.4042 198.246 285.788 216.956 337.129 PRESSAVG: 48331500 36.6498 20.5295 66.0119 20.5295 -57.8115 44.1214 66.0119 44.1214 -11.7016 GPRESSAVG: 48331500 36.8815 19.0811 64.4967 20.6054 -55.2392 45.0108 67.8412 41.7459 -11.6265 TIMING: 48331500 CPU: 62496.4, 0.00841056/step Wall: 62496.4, 0.00841056/step, 3.89806 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48331500 1893.1214 10263.5441 6878.7281 72.6352 -67706.6220 -526.2518 0.0000 0.0000 21811.6238 -27313.2212 308.2311 -49124.8450 -27140.1193 309.3790 78.4013 117.5440 311028.0436 -10.9545 -9.9947 LDB: ============= START OF LOAD BALANCING ============== 62498.7 LDB: ============== END OF LOAD BALANCING =============== 62498.7 LDB: =============== DONE WITH MIGRATION ================ 62498.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62499 LDB: Largest compute 952 load 0.037238 is 12.6% of average load 0.296394 LDB: Average compute 0.010202 is 3.4% of average load 0.296394 LDB: TIME 62499 LOAD: AVG 0.296394 MAX 0.320204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62499 LOAD: AVG 0.296394 MAX 0.320204 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62499 LOAD: AVG 0.296394 MAX 0.312542 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62499 LDB: =============== DONE WITH MIGRATION ================ 62499 Info: useSync: 1 useProxySync: 0 PRESSURE: 48332000 -116.897 -77.9035 -13.2652 -77.9035 -388.611 -277.269 -13.2652 -277.269 279.487 GPRESSURE: 48332000 -65.8861 -115.591 138.581 38.6545 -267.691 -447.648 15.935 68.7115 180.441 PRESSAVG: 48332000 28.9617 14.6861 4.10219 14.6861 -41.4574 18.9547 4.10219 18.9547 -36.3698 GPRESSAVG: 48332000 30.5412 13.1868 4.46722 16.1005 -42.3692 20.1773 1.42447 17.886 -38.1592 TIMING: 48332000 CPU: 62500.6, 0.00840101/step Wall: 62500.6, 0.008401/step, 3.89247 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48332000 1888.1915 10397.3621 6797.6630 83.8621 -67809.8987 -592.3711 0.0000 0.0000 21976.0993 -27259.0919 310.5554 -49235.1912 -27091.2016 309.8587 -75.3404 -51.0454 310731.3222 -16.2885 -16.6624 PRESSURE: 48332500 -306.65 64.5534 -272.889 64.5534 105.869 116.299 -272.889 116.299 -662.986 GPRESSURE: 48332500 -94.7554 -3.53281 -209.405 50.0853 -27.655 220.885 -237.993 9.71365 -630.955 PRESSAVG: 48332500 22.8047 12.8202 16.5738 12.8202 -36.1247 -0.210337 16.5738 -0.210337 -7.09054 GPRESSAVG: 48332500 23.4674 15.3682 18.2021 9.24254 -33.0157 -1.59115 16.9177 -1.28681 -7.02469 TIMING: 48332500 CPU: 62504.9, 0.00841683/step Wall: 62504.9, 0.00841683/step, 3.89863 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48332500 1867.1146 10369.6381 6818.7179 90.3238 -67951.6383 -520.8857 0.0000 0.0000 21971.1123 -27355.6174 310.4849 -49326.7297 -27190.4256 310.3443 -287.9222 -251.1219 310945.7881 -6.8035 -5.5243 PRESSURE: 48333000 496.692 355.114 227.528 355.114 -28.3022 -219.378 227.528 -219.378 -89.5031 GPRESSURE: 48333000 510.124 126.014 290.24 596.868 65.8201 -226.344 33.8743 -264.717 -135.667 PRESSAVG: 48333000 85.5857 4.94187 49.6345 4.94187 -64.9401 -11.0247 49.6345 -11.0247 10.0453 GPRESSAVG: 48333000 85.5669 2.49687 50.3976 5.17084 -64.2979 -10.4016 49.5052 -9.40218 9.78552 TIMING: 48333000 CPU: 62509.1, 0.00844799/step Wall: 62509.1, 0.00844799/step, 3.91189 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48333000 1853.1553 10279.0569 6831.6997 77.4527 -67917.1772 -621.4735 0.0000 0.0000 22012.6709 -27484.6152 311.0722 -49497.2860 -27307.0058 309.4450 126.2955 146.7589 310240.5229 10.2303 10.3515 LDB: ============= START OF LOAD BALANCING ============== 62512.2 LDB: ============== END OF LOAD BALANCING =============== 62512.2 LDB: =============== DONE WITH MIGRATION ================ 62512.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62512.5 LDB: Largest compute 134 load 0.040053 is 13.4% of average load 0.298199 LDB: Average compute 0.010255 is 3.4% of average load 0.298199 LDB: TIME 62512.5 LOAD: AVG 0.298199 MAX 0.318928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62512.5 LOAD: AVG 0.298199 MAX 0.318928 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62512.5 LOAD: AVG 0.298199 MAX 0.313992 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62512.5 LDB: =============== DONE WITH MIGRATION ================ 62512.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48333500 -112.576 -16.8951 58.5311 -16.8951 161.492 -216.836 58.5311 -216.836 631.329 GPRESSURE: 48333500 -196.277 -88.3742 88.1304 210.444 180.972 -237.025 -22.5336 -163.314 769.729 PRESSAVG: 48333500 33.9044 7.94191 -20.9392 7.94191 -32.02 -55.9906 -20.9392 -55.9906 -16.8401 GPRESSAVG: 48333500 35.1865 8.62844 -20.8396 8.61835 -30.7609 -58.6607 -20.8889 -53.2772 -16.9596 TIMING: 48333500 CPU: 62513.3, 0.00849961/step Wall: 62513.3, 0.00849961/step, 3.93461 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48333500 1863.4172 10230.5522 6877.3863 74.4277 -67813.5607 -653.4508 0.0000 0.0000 21951.0489 -27470.1793 310.2014 -49421.2281 -27299.0980 309.0398 226.7481 251.4746 310265.5350 -4.9853 -4.1780 PRESSURE: 48334000 -71.8048 -122.315 172.366 -122.315 -296.241 -149.093 172.366 -149.093 -223.902 GPRESSURE: 48334000 -157.365 -299.86 184.139 -75.8383 -246.662 -256.508 284.745 27.3304 -200.62 PRESSAVG: 48334000 21.5508 70.8801 -12.4016 70.8801 -5.82947 45.2973 -12.4016 45.2973 8.48797 GPRESSAVG: 48334000 22.9657 69.7712 -12.1214 69.9051 -4.99776 45.2677 -12.083 45.4278 8.29585 TIMING: 48334000 CPU: 62517.6, 0.00846334/step Wall: 62517.6, 0.00846334/step, 3.91664 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48334000 1826.9133 10215.8646 6862.8161 82.6838 -67489.8662 -807.0053 0.0000 0.0000 21806.4815 -27502.1121 308.1584 -49308.5937 -27332.2508 309.8824 -197.3161 -201.5490 311108.2454 8.0698 8.7546 PRESSURE: 48334500 179.333 95.6313 361.89 95.6313 280.217 182.986 361.89 182.986 11.8404 GPRESSURE: 48334500 198.98 330.45 426.084 224.481 367.912 10.0421 372.448 132.339 -1.43551 PRESSAVG: 48334500 -9.09085 77.7764 2.712 77.7764 6.04854 5.95066 2.712 5.95066 -13.644 GPRESSAVG: 48334500 -8.15744 79.2078 1.72573 77.1768 6.18154 5.17453 3.10199 6.54311 -15.6363 TIMING: 48334500 CPU: 62521.8, 0.00842506/step Wall: 62521.8, 0.00842506/step, 3.89776 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48334500 1853.5969 10261.3937 6931.0475 72.8949 -67944.3292 -512.1578 0.0000 0.0000 21791.9036 -27545.6504 307.9524 -49337.5539 -27376.5192 308.3365 157.1300 188.4856 310159.9806 -5.5621 -5.8707 LDB: ============= START OF LOAD BALANCING ============== 62525.7 LDB: ============== END OF LOAD BALANCING =============== 62525.7 LDB: =============== DONE WITH MIGRATION ================ 62525.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62526 LDB: Largest compute 952 load 0.040302 is 13.5% of average load 0.297445 LDB: Average compute 0.010236 is 3.4% of average load 0.297445 LDB: TIME 62526 LOAD: AVG 0.297445 MAX 0.322245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62526 LOAD: AVG 0.297445 MAX 0.322245 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62526 LOAD: AVG 0.297445 MAX 0.313641 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62526 LDB: =============== DONE WITH MIGRATION ================ 62526 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48335000 WRITING COORDINATES TO RESTART FILE AT STEP 48335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48335000 -165.354 -28.6171 1.96992 -28.6171 671.221 21.138 1.96992 21.138 571.093 GPRESSURE: 48335000 21.6237 -27.1628 -57.5025 -33.9471 509.654 -90.4437 34.8919 100.934 555.103 PRESSAVG: 48335000 81.0018 52.7755 19.0833 52.7755 -47.683 76.3458 19.0833 76.3458 -22.991 GPRESSAVG: 48335000 80.3212 53.1845 20.0871 51.0928 -48.4675 76.5051 18.0689 76.8062 -21.9995 TIMING: 48335000 CPU: 62526, 0.00847534/step Wall: 62526, 0.00847534/step, 3.91985 hours remaining, 3852.328125 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: 48335000 1886.1819 10362.9387 6850.3116 73.4804 -67949.6148 -590.8096 0.0000 0.0000 21936.6213 -27430.8904 309.9975 -49367.5118 -27264.7783 308.9993 358.9865 362.1271 309792.8984 3.4426 3.2847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48335000 PRESSURE: 48335500 68.023 -369.436 -408.21 -369.436 -85.5399 204.957 -408.21 204.957 -581.912 GPRESSURE: 48335500 65.1778 -393.543 -113.687 -243.375 -5.81463 162.467 -261.558 174.91 -514.127 PRESSAVG: 48335500 74.178 54.7073 -74.1495 54.7073 -76.7556 -97.0659 -74.1495 -97.0659 -18.8799 GPRESSAVG: 48335500 74.2659 54.7695 -74.9306 55.8163 -74.4755 -96.1318 -76.9563 -95.9857 -20.7853 TIMING: 48335500 CPU: 62530.2, 0.00846175/step Wall: 62530.2, 0.00846175/step, 3.91238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48335500 1908.1918 10327.4217 6841.5327 77.0959 -67960.5319 -618.2190 0.0000 0.0000 22020.5124 -27403.9964 311.1830 -49424.5088 -27229.8697 310.0343 -199.8096 -151.5879 311258.4210 -7.1525 -6.9983 PRESSURE: 48336000 440.468 168.388 -102.358 168.388 440.809 -245.149 -102.358 -245.149 655.008 GPRESSURE: 48336000 624.498 139.349 -159.535 122.691 351.994 -217.739 73.6324 -157.796 603.055 PRESSAVG: 48336000 18.0428 64.004 -33.8954 64.004 -54.3745 -44.0519 -33.8954 -44.0519 22.8478 GPRESSAVG: 48336000 17.9822 61.3631 -34.1215 65.6273 -55.0959 -46.1275 -35.44 -44.345 24.4305 TIMING: 48336000 CPU: 62534.5, 0.00845385/step Wall: 62534.5, 0.00845385/step, 3.90756 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48336000 1909.7190 10350.1206 6908.2529 84.7755 -67972.0358 -411.8706 0.0000 0.0000 22048.0041 -27083.0342 311.5715 -49131.0383 -26910.0946 310.6096 512.0954 526.5158 310886.9448 -4.4946 -4.2277 LDB: ============= START OF LOAD BALANCING ============== 62539.2 LDB: ============== END OF LOAD BALANCING =============== 62539.2 LDB: =============== DONE WITH MIGRATION ================ 62539.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62539.6 LDB: Largest compute 952 load 0.039144 is 13.2% of average load 0.297454 LDB: Average compute 0.010225 is 3.4% of average load 0.297454 LDB: TIME 62539.6 LOAD: AVG 0.297454 MAX 0.320832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62539.6 LOAD: AVG 0.297454 MAX 0.320832 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62539.6 LOAD: AVG 0.297454 MAX 0.313733 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62539.6 LDB: =============== DONE WITH MIGRATION ================ 62539.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48336500 242.865 -212.928 125.462 -212.928 51.7725 324.778 125.462 324.778 54.1338 GPRESSURE: 48336500 116.111 -377.056 166.793 -364.95 405.965 442.095 296.775 223.771 -133.2 PRESSAVG: 48336500 72.9836 39.7807 9.43983 39.7807 -10.8785 37.9767 9.43983 37.9767 -18.0525 GPRESSAVG: 48336500 72.3735 43.7679 8.74049 37.7384 -11.3552 38.5606 8.20899 37.5595 -18.4136 TIMING: 48336500 CPU: 62538.7, 0.00840459/step Wall: 62538.7, 0.00840459/step, 3.88362 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48336500 1880.0655 10316.8069 6888.4671 79.8754 -67714.9865 -595.0865 0.0000 0.0000 21976.2915 -27168.5666 310.5581 -49144.8581 -26991.7717 312.1814 116.2571 129.6252 311867.1465 14.6842 14.2015 PRESSURE: 48337000 352.413 -261.738 -274.123 -261.738 108.387 -54.1068 -274.123 -54.1068 -358.892 GPRESSURE: 48337000 373.326 -59.037 -156.37 21.0829 236.509 -17.7785 -324.836 3.41786 -399.19 PRESSAVG: 48337000 72.3707 7.68532 11.8324 7.68532 -76.0893 10.8239 11.8324 10.8239 -10.4269 GPRESSAVG: 48337000 72.3248 7.52385 13.2633 9.64303 -75.7101 12.1482 9.93649 11.2169 -10.4379 TIMING: 48337000 CPU: 62542.9, 0.00842588/step Wall: 62542.9, 0.00842588/step, 3.89229 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48337000 1872.1940 10480.6904 6842.9602 94.6543 -67783.2283 -782.6796 0.0000 0.0000 21969.6186 -27305.7905 310.4638 -49275.4091 -27132.7480 309.9514 33.9694 70.2152 310281.1505 -4.7152 -4.6077 PRESSURE: 48337500 -0.701399 557.537 -40.6392 557.537 152.878 -9.75206 -40.6392 -9.75206 -226.616 GPRESSURE: 48337500 60.1943 478.206 95.3577 469.723 -45.6156 -189.395 -14.6478 185.023 -42.945 PRESSAVG: 48337500 18.8028 -9.7291 -13.7992 -9.7291 -66.1531 -34.6756 -13.7992 -34.6756 7.52035 GPRESSAVG: 48337500 17.6719 -9.40056 -14.9661 -9.36207 -67.9517 -34.9891 -11.9816 -35.9707 7.65022 TIMING: 48337500 CPU: 62547.1, 0.0084319/step Wall: 62547.1, 0.0084319/step, 3.8939 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48337500 1851.3192 10325.0437 6868.4989 91.2395 -67895.0359 -740.7747 0.0000 0.0000 21793.0248 -27706.6845 307.9682 -49499.7093 -27532.7314 309.9152 -24.8132 -9.4554 310380.3106 -13.2766 -14.2098 LDB: ============= START OF LOAD BALANCING ============== 62552.7 LDB: ============== END OF LOAD BALANCING =============== 62552.7 LDB: =============== DONE WITH MIGRATION ================ 62552.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62553.1 LDB: Largest compute 754 load 0.042165 is 14.2% of average load 0.297890 LDB: Average compute 0.010230 is 3.4% of average load 0.297890 LDB: TIME 62553.1 LOAD: AVG 0.29789 MAX 0.326236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62553.1 LOAD: AVG 0.29789 MAX 0.326236 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62553.1 LOAD: AVG 0.29789 MAX 0.31388 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62553.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62553.1 PRESSURE: 48338000 -28.8395 -117.985 91.0118 -117.985 -213.465 -98.108 91.0118 -98.108 -399.941 GPRESSURE: 48338000 -24.424 13.4238 131.277 13.1279 -203.168 -75.1842 137.489 -219.529 -387.763 PRESSAVG: 48338000 56.3195 -4.73741 34.2929 -4.73741 -26.1294 10.3842 34.2929 10.3842 12.0098 GPRESSAVG: 48338000 56.8405 -4.71073 35.4352 -5.89031 -25.1343 10.314 31.6924 10.5294 11.2644 TIMING: 48338000 CPU: 62551.4, 0.00850682/step Wall: 62551.4, 0.00850682/step, 3.92731 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48338000 1889.9172 10373.8556 6906.0450 81.6022 -67797.1174 -846.2892 0.0000 0.0000 22002.9743 -27389.0121 310.9351 -49391.9865 -27223.3632 309.8912 -214.0821 -205.1184 311027.5828 14.0666 14.3235 PRESSURE: 48338500 668.063 -35.7481 -287.781 -35.7481 75.3903 -259.916 -287.781 -259.916 382.504 GPRESSURE: 48338500 747.434 4.32619 -250.146 162.292 108.604 -349.269 -151.755 -233.207 314.116 PRESSAVG: 48338500 90.3831 -30.1004 -85.3596 -30.1004 -67.5879 26.7349 -85.3596 26.7349 20.2026 GPRESSAVG: 48338500 90.4072 -32.1613 -84.7277 -27.9901 -67.4537 28.0931 -84.2356 25.6969 21.4421 TIMING: 48338500 CPU: 62555.6, 0.00842821/step Wall: 62555.6, 0.00842821/step, 3.88985 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48338500 1802.7123 10312.6228 6862.2377 79.5107 -67781.2807 -577.0158 0.0000 0.0000 21946.2430 -27354.9700 310.1334 -49301.2130 -27176.6747 310.2502 375.3191 390.0513 310899.5897 14.3326 14.7985 PRESSURE: 48339000 160.269 31.0449 -400.208 31.0449 107.983 -203.637 -400.208 -203.637 426.909 GPRESSURE: 48339000 170.971 47.2961 -378.091 192.626 213.191 -35.6508 -166.829 -60.2175 331.243 PRESSAVG: 48339000 70.1077 52.79 -122.56 52.79 -55.9152 21.5038 -122.56 21.5038 -13.4565 GPRESSAVG: 48339000 69.4972 53.385 -121.982 52.2639 -56.6712 22.6023 -124.063 22.2494 -15.3647 TIMING: 48339000 CPU: 62559.8, 0.00842049/step Wall: 62559.8, 0.00842049/step, 3.88512 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48339000 1905.1715 10320.5609 6850.9930 96.9016 -68034.0707 -678.5617 0.0000 0.0000 21967.6163 -27571.3890 310.4355 -49539.0053 -27408.7144 309.6912 231.7204 238.4682 308862.1633 0.2453 -0.8462 PRESSURE: 48339500 -706.708 67.634 -261.334 67.634 103.575 298.472 -261.334 298.472 -509.177 GPRESSURE: 48339500 -426.395 245.183 -12.7379 -54.9358 -69.4224 129.327 -407.659 177.757 -517.501 PRESSAVG: 48339500 -0.308852 59.4181 -27.071 59.4181 28.0705 26.1038 -27.071 26.1038 -16.658 GPRESSAVG: 48339500 -1.13635 57.1746 -25.3215 58.9089 26.9185 25.1829 -25.522 25.737 -16.8705 TIMING: 48339500 CPU: 62564, 0.00849089/step Wall: 62564, 0.00849089/step, 3.91642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48339500 1837.7070 10149.3970 6846.6198 85.1255 -67957.6222 -690.3348 0.0000 0.0000 21969.2648 -27759.8429 310.4588 -49729.1077 -27582.6308 308.9339 -370.7701 -337.7730 310500.2632 3.7012 2.9705 LDB: ============= START OF LOAD BALANCING ============== 62566.3 LDB: ============== END OF LOAD BALANCING =============== 62566.3 LDB: =============== DONE WITH MIGRATION ================ 62566.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62566.6 LDB: Largest compute 754 load 0.041910 is 14.1% of average load 0.297123 LDB: Average compute 0.010224 is 3.4% of average load 0.297123 LDB: TIME 62566.6 LOAD: AVG 0.297123 MAX 0.326071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62566.6 LOAD: AVG 0.297123 MAX 0.326071 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62566.6 LOAD: AVG 0.297123 MAX 0.312881 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62566.6 LDB: =============== DONE WITH MIGRATION ================ 62566.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48340000 WRITING COORDINATES TO RESTART FILE AT STEP 48340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48340000 592.283 3.46877 -142.365 3.46877 -152.884 -84.7615 -142.365 -84.7615 1061.43 GPRESSURE: 48340000 523.671 24.5735 -179.617 82.0787 -160.673 -105.547 -107.622 -133.904 1191.6 PRESSAVG: 48340000 17.785 83.6234 -27.7399 83.6234 -38.7609 28.9864 -27.7399 28.9864 -2.73682 GPRESSAVG: 48340000 19.6735 84.9592 -28.1594 82.5881 -37.7446 28.7774 -26.0381 30.1246 -4.45749 TIMING: 48340000 CPU: 62568.3, 0.00845444/step Wall: 62568.3, 0.00845444/step, 3.89844 hours remaining, 3852.328125 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: 48340000 1839.6486 10340.0094 6830.5265 75.4145 -67986.6989 -467.3417 0.0000 0.0000 21837.5659 -27530.8757 308.5977 -49368.4416 -27364.3876 308.5741 500.2759 518.1997 309974.6075 -7.9043 -7.5095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48340000 PRESSURE: 48340500 -389.37 -167.746 192.458 -167.746 -12.2193 78.5518 192.458 78.5518 -552.845 GPRESSURE: 48340500 -294.403 -124.352 259.134 89.7534 -105.915 201.676 300.287 -118.643 -582.638 PRESSAVG: 48340500 17.3602 23.9178 7.49283 23.9178 -58.7842 26.6345 7.49283 26.6345 2.49705 GPRESSAVG: 48340500 17.9362 23.1398 8.19408 24.5996 -58.9052 26.6268 6.85675 27.6789 2.43486 TIMING: 48340500 CPU: 62572.4, 0.00838908/step Wall: 62572.4, 0.00838908/step, 3.86713 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48340500 1832.5166 10375.6786 6843.0747 82.6017 -67558.4997 -777.1894 0.0000 0.0000 21918.6724 -27283.1452 309.7438 -49201.8176 -27117.9437 309.6427 -318.1447 -327.6519 310975.1317 -12.9757 -12.8447 PRESSURE: 48341000 444.525 140.875 -318.894 140.875 -136.807 -26.5157 -318.894 -26.5157 36.3218 GPRESSURE: 48341000 440.529 100.915 -240.149 61.642 12.8542 113.891 -386.052 23.0854 54.5164 PRESSAVG: 48341000 45.6352 9.44612 11.6681 9.44612 -55.051 27.8826 11.6681 27.8826 3.53123 GPRESSAVG: 48341000 45.7956 9.80775 9.54504 8.22712 -54.6249 29.0213 12.8812 26.1558 2.65199 TIMING: 48341000 CPU: 62576.6, 0.00836167/step Wall: 62576.6, 0.00836167/step, 3.85333 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48341000 1861.7176 10239.3541 6855.0411 75.9492 -67716.7318 -679.9926 0.0000 0.0000 21975.6076 -27389.0548 310.5484 -49364.6624 -27212.7004 310.9696 114.6801 169.2998 310259.0523 -1.9615 -2.0591 LDB: ============= START OF LOAD BALANCING ============== 62579.7 LDB: ============== END OF LOAD BALANCING =============== 62579.7 LDB: =============== DONE WITH MIGRATION ================ 62579.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62580 LDB: Largest compute 754 load 0.041937 is 14.1% of average load 0.297487 LDB: Average compute 0.010226 is 3.4% of average load 0.297487 LDB: TIME 62580 LOAD: AVG 0.297487 MAX 0.32205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62580 LOAD: AVG 0.297487 MAX 0.32205 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62580 LOAD: AVG 0.297487 MAX 0.313588 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62580.1 LDB: =============== DONE WITH MIGRATION ================ 62580.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48341500 434.048 10.7997 -34.4533 10.7997 47.7659 -202.123 -34.4533 -202.123 131.155 GPRESSURE: 48341500 332.839 -33.4571 -250.751 -206.049 115.31 -130.53 -105.359 -162.703 188.823 PRESSAVG: 48341500 87.9992 -6.1459 7.02538 -6.1459 -84.6052 -8.21238 7.02538 -8.21238 11.9442 GPRESSAVG: 48341500 89.7674 -5.14759 6.21542 -5.49748 -83.0072 -10.2512 5.35683 -7.69698 11.5189 TIMING: 48341500 CPU: 62580.8, 0.00843131/step Wall: 62580.8, 0.00843131/step, 3.88426 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48341500 1863.5033 10382.4398 6838.0021 68.1096 -67847.1172 -629.9992 0.0000 0.0000 21921.1224 -27403.9391 309.7785 -49325.0616 -27234.0211 309.8765 204.3230 212.3240 310076.9931 5.1127 6.0931 PRESSURE: 48342000 -127.195 -282.949 -259.472 -282.949 99.9578 395.642 -259.472 395.642 -146.747 GPRESSURE: 48342000 -134.611 -264.635 -235.141 -269.103 81.7811 151.575 6.59269 432.702 -82.9745 PRESSAVG: 48342000 34.6075 -16.6202 -26.0635 -16.6202 -31.2034 9.29484 -26.0635 9.29484 -7.62582 GPRESSAVG: 48342000 33.3429 -17.6816 -27.377 -16.04 -32.3971 9.25979 -24.586 9.45021 -6.50806 TIMING: 48342000 CPU: 62585.1, 0.00847694/step Wall: 62585.1, 0.00847694/step, 3.9041 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48342000 1898.5355 10326.2720 6925.4235 82.5099 -67930.2379 -555.5945 0.0000 0.0000 21795.2593 -27457.8322 307.9998 -49253.0915 -27295.7692 309.0525 -57.9946 -45.2682 311497.5315 -1.4072 -1.8541 PRESSURE: 48342500 -212.472 -212.255 34.6484 -212.255 486.996 19.8123 34.6484 19.8123 127.691 GPRESSURE: 48342500 0.479332 -239.501 37.3297 -259.031 315.787 65.1086 -91.3638 -6.72415 53.8792 PRESSAVG: 48342500 -62.3444 61.2563 12.4148 61.2563 30.5289 27.0743 12.4148 27.0743 -30.8408 GPRESSAVG: 48342500 -63.6954 63.4127 12.7146 60.2901 33.0684 28.8175 12.4951 28.0107 -31.1737 TIMING: 48342500 CPU: 62589.4, 0.00867267/step Wall: 62589.4, 0.00867267/step, 3.99304 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48342500 1871.8020 10426.7980 6892.9559 75.6975 -67813.7892 -720.4624 0.0000 0.0000 22044.8504 -27222.1477 311.5269 -49266.9981 -27052.0066 309.7948 134.0715 123.3819 310869.3060 -20.8854 -20.6002 LDB: ============= START OF LOAD BALANCING ============== 62593.4 LDB: ============== END OF LOAD BALANCING =============== 62593.4 LDB: =============== DONE WITH MIGRATION ================ 62593.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62593.7 LDB: Largest compute 754 load 0.039959 is 13.5% of average load 0.297004 LDB: Average compute 0.010202 is 3.4% of average load 0.297004 LDB: TIME 62593.7 LOAD: AVG 0.297004 MAX 0.324029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62593.7 LOAD: AVG 0.297004 MAX 0.324029 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62593.7 LOAD: AVG 0.297004 MAX 0.313119 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62593.7 LDB: =============== DONE WITH MIGRATION ================ 62593.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48343000 -430.96 86.151 51.9993 86.151 476.741 109.828 51.9993 109.828 -456.198 GPRESSURE: 48343000 -409.692 4.49469 -6.63429 161.117 393.366 313.587 -71.0162 186.327 -352.453 PRESSAVG: 48343000 -22.1686 -8.47854 -7.8856 -8.47854 -25.6597 23.297 -7.8856 23.297 34.671 GPRESSAVG: 48343000 -22.1227 -10.3833 -9.74299 -8.14265 -26.1955 24.7369 -8.01546 25.6115 34.1867 TIMING: 48343000 CPU: 62593.7, 0.00853151/step Wall: 62593.7, 0.00853151/step, 3.92686 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48343000 1812.4664 10432.4627 6836.2874 77.8961 -67912.5675 -609.1981 0.0000 0.0000 21913.4277 -27449.2254 309.6697 -49362.6531 -27274.0772 310.8317 -136.8058 -122.9262 310295.8906 -4.3858 -4.7105 PRESSURE: 48343500 150.807 437.954 -46.5969 437.954 267.485 -94.9133 -46.5969 -94.9133 -441.787 GPRESSURE: 48343500 121.503 399.394 -285.841 338.632 292.759 -4.13325 239.743 -47.9929 -433.319 PRESSAVG: 48343500 -45.1922 -18.3729 -39.577 -18.3729 -12.6751 -31.5859 -39.577 -31.5859 13.4665 GPRESSAVG: 48343500 -44.6741 -14.7735 -40.1238 -18.7336 -12.321 -29.8718 -38.6125 -33.0088 14.4953 TIMING: 48343500 CPU: 62597.9, 0.00850276/step Wall: 62597.9, 0.00850276/step, 3.91245 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48343500 1865.1210 10381.1571 6837.8261 79.7515 -67926.4953 -565.5093 0.0000 0.0000 21868.4428 -27459.7062 309.0340 -49328.1490 -27281.9818 309.6656 -7.8318 -6.3524 310194.7574 -14.8003 -14.1666 PRESSURE: 48344000 29.1031 -118.672 -4.6558 -118.672 19.49 -379.106 -4.6558 -379.106 -515.859 GPRESSURE: 48344000 35.2753 -169.04 59.668 53.2747 93.9069 -314.996 128.744 -449.92 -512.854 PRESSAVG: 48344000 -13.8372 18.1007 19.8385 18.1007 5.41013 -13.232 19.8385 -13.232 -11.3422 GPRESSAVG: 48344000 -12.3804 17.5436 20.5369 17.904 4.15478 -14.4676 17.4032 -13.0354 -10.5182 TIMING: 48344000 CPU: 62602.2, 0.00850613/step Wall: 62602.2, 0.00850613/step, 3.91282 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48344000 1851.7999 10305.6420 6746.0522 80.6396 -67984.6799 -573.0767 0.0000 0.0000 22005.4328 -27568.1901 310.9699 -49573.6229 -27396.4453 308.7152 -155.7554 -127.8906 311482.6293 -6.5897 -6.2479 LDB: ============= START OF LOAD BALANCING ============== 62607 LDB: ============== END OF LOAD BALANCING =============== 62607 LDB: =============== DONE WITH MIGRATION ================ 62607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62607.3 LDB: Largest compute 754 load 0.040138 is 13.5% of average load 0.297240 LDB: Average compute 0.010191 is 3.4% of average load 0.297240 LDB: TIME 62607.3 LOAD: AVG 0.29724 MAX 0.328896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62607.3 LOAD: AVG 0.29724 MAX 0.328896 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62607.3 LOAD: AVG 0.29724 MAX 0.31294 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62607.3 LDB: =============== DONE WITH MIGRATION ================ 62607.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48344500 160.941 179.696 -166.901 179.696 227.968 399.303 -166.901 399.303 -668.274 GPRESSURE: 48344500 290.917 -5.07865 -228.741 300.506 216.653 247.068 44.0362 222.479 -708.023 PRESSAVG: 48344500 -6.16866 64.6188 12.1866 64.6188 -8.95884 13.929 12.1866 13.929 -1.46237 GPRESSAVG: 48344500 -6.17489 65.9592 12.7185 64.3062 -8.86898 13.8783 14.318 10.6023 -1.50953 TIMING: 48344500 CPU: 62606.4, 0.0084761/step Wall: 62606.4, 0.0084761/step, 3.89783 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48344500 1828.7767 10287.0336 6888.5359 80.5604 -67877.9360 -552.6744 0.0000 0.0000 21795.8774 -27549.8263 308.0085 -49345.7037 -27369.9334 308.9412 -93.1217 -66.8178 310412.0904 -5.5300 -5.5178 WRITING COORDINATES TO DCD FILE AT STEP 48345000 WRITING COORDINATES TO RESTART FILE AT STEP 48345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48345000 5.53164 151.538 271.864 151.538 -394.729 -228.14 271.864 -228.14 -986.056 GPRESSURE: 48345000 -208.696 227.415 81.6394 122.762 -188.238 -224.886 364.528 -373.429 -953.445 PRESSAVG: 48345000 5.41786 37.7408 -30.9391 37.7408 -13.1298 -3.77892 -30.9391 -3.77892 -3.28541 GPRESSAVG: 48345000 6.95035 38.1365 -31.5784 39.8967 -13.6142 -5.2429 -28.1895 -4.91886 -2.91271 TIMING: 48345000 CPU: 62610.7, 0.00848611/step Wall: 62610.7, 0.00848611/step, 3.90125 hours remaining, 3852.328125 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: 48345000 1872.7375 10514.7043 6851.1462 65.5047 -67776.1586 -655.5196 0.0000 0.0000 21962.5814 -27165.0042 310.3643 -49127.5856 -26993.8846 309.7681 -458.4176 -450.1262 311866.0356 -3.6658 -3.1922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48345000 PRESSURE: 48345500 -295.174 -422.707 154.299 -422.707 -460.895 -34.1518 154.299 -34.1518 -43.8487 GPRESSURE: 48345500 -186.311 -286.575 148.058 -565.474 -392.516 11.4549 -27.1094 149.03 -174.1 PRESSAVG: 48345500 63.9884 11.9724 -43.7441 11.9724 -6.12245 -17.0102 -43.7441 -17.0102 6.89772 GPRESSAVG: 48345500 62.8274 13.0668 -44.8189 11.484 -5.66972 -16.1519 -43.5578 -15.837 5.53392 TIMING: 48345500 CPU: 62614.9, 0.00849452/step Wall: 62614.9, 0.00849452/step, 3.90394 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48345500 1862.8202 10412.0755 6833.7755 86.1320 -67557.7664 -832.3639 0.0000 0.0000 21906.5498 -27288.7773 309.5725 -49195.3272 -27118.8345 311.6633 -266.6393 -250.9757 311304.4083 21.5879 20.8972 LDB: ============= START OF LOAD BALANCING ============== 62620.5 LDB: ============== END OF LOAD BALANCING =============== 62620.5 LDB: =============== DONE WITH MIGRATION ================ 62620.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62620.9 LDB: Largest compute 952 load 0.041278 is 13.9% of average load 0.297273 LDB: Average compute 0.010230 is 3.4% of average load 0.297273 LDB: TIME 62620.9 LOAD: AVG 0.297273 MAX 0.320481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62620.9 LOAD: AVG 0.297273 MAX 0.320481 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62620.9 LOAD: AVG 0.297273 MAX 0.313553 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62620.9 LDB: =============== DONE WITH MIGRATION ================ 62620.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48346000 255.679 83.156 -168.954 83.156 290.983 8.8572 -168.954 8.8572 146.655 GPRESSURE: 48346000 148.457 -226.734 -68.8633 -10.7167 330.278 55.7598 -141.303 37.123 248.559 PRESSAVG: 48346000 78.1189 11.0414 -9.18697 11.0414 -49.5161 -83.8939 -9.18697 -83.8939 18.358 GPRESSAVG: 48346000 80.6082 9.45419 -10.9208 12.2595 -48.6626 -82.7984 -8.59502 -83.5326 17.9506 TIMING: 48346000 CPU: 62619.2, 0.00847702/step Wall: 62619.2, 0.00847702/step, 3.89472 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48346000 1895.3447 10285.8039 6824.7914 75.6384 -68024.7504 -628.6142 0.0000 0.0000 21901.7112 -27670.0751 309.5041 -49571.7862 -27501.1163 309.7705 231.1059 242.4312 309784.7814 15.6536 16.6321 PRESSURE: 48346500 388.822 -551.926 -108.124 -551.926 -279.143 -283.503 -108.124 -283.503 460.203 GPRESSURE: 48346500 454.28 -453.807 -118.804 -483.42 -275.573 -313.293 -300.192 -232.21 462.7 PRESSAVG: 48346500 -0.324746 -4.90352 39.4689 -4.90352 17.7665 -8.99524 39.4689 -8.99524 23.0067 GPRESSAVG: 48346500 -0.0501209 -5.41937 40.9145 -4.6312 18.0086 -12.1845 39.0937 -7.28 21.7226 TIMING: 48346500 CPU: 62623.4, 0.00847344/step Wall: 62623.4, 0.00847344/step, 3.8919 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48346500 1865.8021 10331.9171 6868.4843 65.5759 -67993.2940 -543.6987 0.0000 0.0000 21949.9659 -27455.2474 310.1861 -49405.2133 -27289.9962 308.6092 189.9606 213.8026 309664.6096 13.4828 13.2270 PRESSURE: 48347000 327.482 12.3226 121.952 12.3226 -6.16259 -37.9216 121.952 -37.9216 702.862 GPRESSURE: 48347000 192.773 -115.406 308.14 -57.5213 241.354 172.217 58.5678 -36.7088 595.127 PRESSAVG: 48347000 -14.8697 -7.72178 21.1973 -7.72178 -40.9123 -64.9202 21.1973 -64.9202 -7.05961 GPRESSAVG: 48347000 -14.3451 -9.61958 22.6819 -6.47587 -41.4585 -63.3456 20.9639 -67.2153 -6.64876 TIMING: 48347000 CPU: 62627.6, 0.00846011/step Wall: 62627.6, 0.00846011/step, 3.8846 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48347000 1914.9023 10354.3481 6903.1257 74.3573 -67995.8953 -558.4285 0.0000 0.0000 21981.0586 -27326.5320 310.6254 -49307.5905 -27151.3994 310.2171 341.3936 343.0849 309699.0325 -20.9472 -20.8174 PRESSURE: 48347500 249.406 198.366 -98.7972 198.366 84.4147 58.8561 -98.7972 58.8561 558.009 GPRESSURE: 48347500 216.355 3.83764 -140.144 192.512 99.7409 6.01095 -71.2463 -51.0722 606.598 PRESSAVG: 48347500 40.5106 20.6201 9.72497 20.6201 18.1705 -37.9395 9.72497 -37.9395 24.8809 GPRESSAVG: 48347500 39.9217 23.2368 10.3576 17.339 19.7868 -38.7557 10.3864 -39.7768 24.4576 TIMING: 48347500 CPU: 62631.9, 0.00852133/step Wall: 62631.9, 0.00852133/step, 3.91153 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48347500 1874.9236 10394.5913 6802.9342 83.7465 -67966.7664 -551.9073 0.0000 0.0000 21845.0082 -27517.4700 308.7028 -49362.4782 -27353.1099 309.2829 297.2766 307.5648 310939.2618 27.8540 28.0554 LDB: ============= START OF LOAD BALANCING ============== 62634.1 LDB: ============== END OF LOAD BALANCING =============== 62634.1 LDB: =============== DONE WITH MIGRATION ================ 62634.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62634.5 LDB: Largest compute 754 load 0.040543 is 13.6% of average load 0.297418 LDB: Average compute 0.010214 is 3.4% of average load 0.297418 LDB: TIME 62634.5 LOAD: AVG 0.297418 MAX 0.329396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62634.5 LOAD: AVG 0.297418 MAX 0.329396 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62634.5 LOAD: AVG 0.297418 MAX 0.312917 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62634.5 LDB: =============== DONE WITH MIGRATION ================ 62634.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48348000 -50.1697 -125.752 38.2641 -125.752 -133.546 -82.0143 38.2641 -82.0143 -442.029 GPRESSURE: 48348000 -124.535 -58.542 31.9327 -205.562 -104.66 -119.563 41.5228 -54.1481 -367.749 PRESSAVG: 48348000 -49.0755 8.01363 -40.2048 8.01363 43.0566 -15.8519 -40.2048 -15.8519 -0.345375 GPRESSAVG: 48348000 -47.0393 8.00744 -40.8079 11.2466 41.1809 -17.4571 -40.9109 -15.6169 0.802509 TIMING: 48348000 CPU: 62636.1, 0.00851715/step Wall: 62636.1, 0.00851716/step, 3.90843 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48348000 1856.2119 10348.1662 6886.7704 77.6817 -67938.4134 -475.7669 0.0000 0.0000 21914.5160 -27330.8340 309.6851 -49245.3501 -27144.6237 309.5524 -208.5818 -198.9816 310396.3690 -2.1214 -1.6853 PRESSURE: 48348500 -495.253 -69.6295 186.181 -69.6295 -502.335 254.871 186.181 254.871 -344.179 GPRESSURE: 48348500 -461.429 -89.3421 219.466 -19.3804 -558.514 306.568 155.444 109.434 -282.78 PRESSAVG: 48348500 35.8134 63.8876 -7.79802 63.8876 -46.78 6.73164 -7.79802 6.73164 -6.76737 GPRESSAVG: 48348500 33.5373 62.7332 -5.76024 63.5613 -45.5436 8.15233 -9.72707 6.06058 -9.04289 TIMING: 48348500 CPU: 62640.4, 0.00846174/step Wall: 62640.4, 0.00846174/step, 3.88182 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48348500 1932.2412 10481.1396 6850.6340 85.9225 -67688.1220 -769.1618 0.0000 0.0000 22171.5403 -26935.8060 313.3172 -49107.3464 -26762.5845 310.9023 -447.2557 -434.2409 311435.9291 -5.9113 -7.0164 PRESSURE: 48349000 -784.358 -106.035 58.6641 -106.035 -151.622 -326.405 58.6641 -326.405 179.611 GPRESSURE: 48349000 -749.849 8.66922 58.9637 -68.7949 -36.765 -457.331 166.843 -90.9018 97.8453 PRESSAVG: 48349000 -41.3301 31.6081 63.2468 31.6081 6.61689 18.9411 63.2468 18.9411 -10.2927 GPRESSAVG: 48349000 -41.8975 31.7182 60.9083 31.7486 5.97697 17.4678 65.6559 20.3547 -8.6365 TIMING: 48349000 CPU: 62644.6, 0.00844009/step Wall: 62644.6, 0.00844009/step, 3.87072 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48349000 1885.0095 10530.5561 6805.8932 88.4964 -67793.5253 -688.9967 0.0000 0.0000 22021.4404 -27151.1263 311.1961 -49172.5667 -26979.0185 312.1016 -252.1230 -229.5896 311155.2332 -15.0020 -14.8523 LDB: ============= START OF LOAD BALANCING ============== 62647.7 LDB: ============== END OF LOAD BALANCING =============== 62647.7 LDB: =============== DONE WITH MIGRATION ================ 62647.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62648 LDB: Largest compute 952 load 0.038715 is 13.0% of average load 0.297023 LDB: Average compute 0.010220 is 3.4% of average load 0.297023 LDB: TIME 62648 LOAD: AVG 0.297023 MAX 0.325162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62648 LOAD: AVG 0.297023 MAX 0.325162 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62648 LOAD: AVG 0.297023 MAX 0.312913 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62648 LDB: =============== DONE WITH MIGRATION ================ 62648 Info: useSync: 1 useProxySync: 0 PRESSURE: 48349500 76.5558 144.034 175.44 144.034 851.24 -77.2444 175.44 -77.2444 -212.01 GPRESSURE: 48349500 159.301 119.878 322.055 47.3894 738.514 -191.756 22.0705 -157.546 -143.79 PRESSAVG: 48349500 -29.2741 12.0318 -24.0581 12.0318 60.1314 -17.3449 -24.0581 -17.3449 37.9268 GPRESSAVG: 48349500 -30.3709 11.3512 -24.1729 9.73093 59.021 -16.3403 -23.9403 -17.8481 38.3003 TIMING: 48349500 CPU: 62648.8, 0.00847405/step Wall: 62648.8, 0.00847405/step, 3.88512 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48349500 1863.6921 10391.4500 6783.2105 95.8484 -67642.9849 -586.0269 0.0000 0.0000 21891.7527 -27203.0580 309.3634 -49094.8108 -27028.8829 311.4810 238.5952 251.3418 310273.3966 22.9280 22.3168 WRITING COORDINATES TO DCD FILE AT STEP 48350000 WRITING COORDINATES TO RESTART FILE AT STEP 48350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48350000 232.311 -134.13 -378.132 -134.13 227.997 -248.675 -378.132 -248.675 345.301 GPRESSURE: 48350000 294.863 -285.266 -495.8 -124.14 158.184 -182.324 -253.915 -282.154 375.316 PRESSAVG: 48350000 -37.9425 1.83583 11.5519 1.83583 -12.1598 -43.4014 11.5519 -43.4014 33.4201 GPRESSAVG: 48350000 -38.3466 3.06295 11.2316 -0.945549 -12.1843 -43.2187 10.5914 -43.0095 31.1677 TIMING: 48350000 CPU: 62653.1, 0.00846094/step Wall: 62653.1, 0.00846094/step, 3.87793 hours remaining, 3852.328125 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: 48350000 1809.5650 10338.6849 6815.9356 82.4215 -67737.4883 -555.7843 0.0000 0.0000 21765.7944 -27480.8713 307.5834 -49246.6656 -27317.4919 310.3426 268.5362 276.1213 311234.8993 -5.5608 -6.4544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48350000 PRESSURE: 48350500 -237.875 -125.959 -209.041 -125.959 715.638 4.14318 -209.041 4.14318 -104.508 GPRESSURE: 48350500 -265.487 -226.036 -119.928 127.423 777.678 -180.562 -447.312 -75.5233 -112.507 PRESSAVG: 48350500 -5.69106 66.8228 -22.6394 66.8228 -19.4939 -64.6483 -22.6394 -64.6483 -27.5631 GPRESSAVG: 48350500 -3.63807 64.159 -21.2744 66.9199 -21.8284 -65.6555 -21.2893 -64.5969 -26.0878 TIMING: 48350500 CPU: 62657.3, 0.00847762/step Wall: 62657.3, 0.00847762/step, 3.8844 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48350500 1893.3813 10363.8487 6887.6239 82.6732 -67878.5340 -526.1332 0.0000 0.0000 21881.3692 -27295.7709 309.2167 -49177.1401 -27116.6765 309.7490 124.4185 133.2283 311025.3403 -17.5827 -17.1847 LDB: ============= START OF LOAD BALANCING ============== 62661.2 LDB: ============== END OF LOAD BALANCING =============== 62661.2 LDB: =============== DONE WITH MIGRATION ================ 62661.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62661.6 LDB: Largest compute 952 load 0.038972 is 13.1% of average load 0.297002 LDB: Average compute 0.010206 is 3.4% of average load 0.297002 LDB: TIME 62661.6 LOAD: AVG 0.297002 MAX 0.319565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62661.6 LOAD: AVG 0.297002 MAX 0.319565 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62661.6 LOAD: AVG 0.297002 MAX 0.313268 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62661.6 LDB: =============== DONE WITH MIGRATION ================ 62661.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48351000 109.357 -288.834 286.432 -288.834 -100.66 172.329 286.432 172.329 492.991 GPRESSURE: 48351000 179.993 -58.0205 100.367 -293.404 -50.7705 88.9049 239.219 129.795 399.694 PRESSAVG: 48351000 41.4432 79.773 32.2612 79.773 -2.10024 30.5112 32.2612 30.5112 1.04323 GPRESSAVG: 48351000 39.8443 78.9566 31.9845 79.2722 -1.72328 30.9333 32.4346 28.9559 2.78953 TIMING: 48351000 CPU: 62661.5, 0.00843014/step Wall: 62661.5, 0.00843014/step, 3.86147 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48351000 1859.5336 10438.5076 6841.6141 89.8371 -67710.0905 -626.7485 0.0000 0.0000 22033.3675 -27073.9792 311.3646 -49107.3467 -26900.0033 310.5553 167.2291 176.3056 310502.2100 13.4621 13.6369 PRESSURE: 48351500 434.698 -15.794 -363.214 -15.794 158.205 158.171 -363.214 158.171 6.20504 GPRESSURE: 48351500 485.165 222.664 -409.707 -233.966 124.68 -154.517 -69.3885 53.4762 27.8976 PRESSAVG: 48351500 28.4217 74.4189 -10.2236 74.4189 -5.79417 41.0597 -10.2236 41.0597 19.6619 GPRESSAVG: 48351500 27.8923 76.3726 -8.7777 74.2092 -5.65823 40.0396 -9.74574 44.1542 19.4464 TIMING: 48351500 CPU: 62665.7, 0.00846241/step Wall: 62665.7, 0.00846241/step, 3.87508 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48351500 1821.5573 10392.6963 6871.5082 84.4548 -67897.0696 -627.6860 0.0000 0.0000 21981.9531 -27372.5859 310.6381 -49354.5390 -27201.7934 310.8050 199.7024 212.5808 309447.7105 14.0965 13.8935 PRESSURE: 48352000 25.7703 111.782 400.242 111.782 -350.632 153.487 400.242 153.487 -337.913 GPRESSURE: 48352000 -129.116 289.875 375.438 141.097 -220.656 78.9912 309.598 331.673 -311.482 PRESSAVG: 48352000 52.29 29.2574 -1.58573 29.2574 -59.9722 2.59268 -1.58573 2.59268 37.7473 GPRESSAVG: 48352000 53.1614 28.6013 -4.02944 28.5305 -60.2936 3.85806 -4.13613 4.4972 37.8853 TIMING: 48352000 CPU: 62670, 0.00841267/step Wall: 62670, 0.00841267/step, 3.85114 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48352000 1918.9073 10446.7803 6847.9331 90.3993 -68042.0381 -483.4619 0.0000 0.0000 22149.5502 -27071.9300 313.0065 -49221.4801 -26902.1463 311.4147 -220.9249 -220.4181 310212.4135 10.0217 10.2510 LDB: ============= START OF LOAD BALANCING ============== 62674.7 LDB: ============== END OF LOAD BALANCING =============== 62674.7 LDB: =============== DONE WITH MIGRATION ================ 62674.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62675 LDB: Largest compute 952 load 0.042558 is 14.4% of average load 0.296413 LDB: Average compute 0.010210 is 3.4% of average load 0.296413 LDB: TIME 62675 LOAD: AVG 0.296413 MAX 0.322762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62675.1 LOAD: AVG 0.296413 MAX 0.322762 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62675.1 LOAD: AVG 0.296413 MAX 0.312258 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62675.1 LDB: =============== DONE WITH MIGRATION ================ 62675.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48352500 -86.309 -3.48572 -71.8965 -3.48572 715.866 -104.882 -71.8965 -104.882 356.397 GPRESSURE: 48352500 69.4182 -108.785 -28.107 -26.1023 397.832 -171.164 -126.851 -201.751 561.296 PRESSAVG: 48352500 -32.9621 25.219 -21.0027 25.219 22.2458 -0.689877 -21.0027 -0.689877 4.75013 GPRESSAVG: 48352500 -32.8079 25.2081 -20.4975 25.3769 21.2069 -3.33816 -19.7826 -1.93987 6.38691 TIMING: 48352500 CPU: 62674.2, 0.00845242/step Wall: 62674.2, 0.00845242/step, 3.86815 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48352500 1830.3892 10441.7305 6872.4257 84.1363 -67778.7018 -543.4286 0.0000 0.0000 22186.2494 -26907.1994 313.5251 -49093.4487 -26732.2181 311.8032 328.6512 342.8490 311715.5724 -1.9887 -1.7380 PRESSURE: 48353000 208.959 -198.787 -4.87407 -198.787 696.628 69.2992 -4.87407 69.2992 444.241 GPRESSURE: 48353000 446.123 -381.56 12.7177 -104.821 648.51 149.634 -104.827 172.31 308.045 PRESSAVG: 48353000 39.5822 7.49292 43.6021 7.49292 -5.2582 20.4608 43.6021 20.4608 1.30976 GPRESSAVG: 48353000 41.5497 6.98084 44.0528 6.70784 -5.7385 19.8312 40.623 21.7569 1.21916 TIMING: 48353000 CPU: 62678.4, 0.00835985/step Wall: 62678.4, 0.00835985/step, 3.82463 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48353000 1892.0701 10373.8427 6921.0890 78.7173 -68040.3307 -328.2940 0.0000 0.0000 22026.3066 -27076.5989 311.2649 -49102.9055 -26911.8021 312.3187 449.9428 467.5592 312334.7762 11.8779 12.3435 PRESSURE: 48353500 132.281 31.0753 -120.542 31.0753 142.12 -243.397 -120.542 -243.397 -117.63 GPRESSURE: 48353500 88.3931 119.914 -53.0121 120.314 70.8032 -295.464 -28.8912 -256.318 19.9206 PRESSAVG: 48353500 41.9502 -5.28709 31.7305 -5.28709 6.83723 14.1495 31.7305 14.1495 3.93364 GPRESSAVG: 48353500 40.609 -4.04546 32.0078 -5.63708 7.9022 14.9717 33.833 14.5794 5.33859 TIMING: 48353500 CPU: 62682.6, 0.00841017/step Wall: 62682.6, 0.00841017/step, 3.84649 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48353500 1889.1622 10516.4879 6850.1621 72.9548 -67902.8255 -446.9882 0.0000 0.0000 21808.0429 -27213.0039 308.1805 -49021.0467 -27038.6088 311.0973 52.2571 59.7056 311278.0176 17.5737 17.9499 LDB: ============= START OF LOAD BALANCING ============== 62688.2 LDB: ============== END OF LOAD BALANCING =============== 62688.2 LDB: =============== DONE WITH MIGRATION ================ 62688.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62688.5 LDB: Largest compute 754 load 0.039876 is 13.3% of average load 0.298829 LDB: Average compute 0.010225 is 3.4% of average load 0.298829 LDB: TIME 62688.5 LOAD: AVG 0.298829 MAX 0.329588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62688.5 LOAD: AVG 0.298829 MAX 0.329588 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62688.5 LOAD: AVG 0.298829 MAX 0.314917 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62688.5 LDB: =============== DONE WITH MIGRATION ================ 62688.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48354000 -100.036 -11.0478 1.8639 -11.0478 130.838 -249.022 1.8639 -249.022 124.702 GPRESSURE: 48354000 28.2997 111.586 36.19 75.5237 142.079 -435.945 123.15 -43.5855 100.669 PRESSAVG: 48354000 2.16509 74.9039 -53.3133 74.9039 -5.3187 -65.5813 -53.3133 -65.5813 21.3506 GPRESSAVG: 48354000 2.28326 73.523 -52.8463 73.3656 -6.14803 -63.9325 -55.8913 -65.2653 22.6122 TIMING: 48354000 CPU: 62686.8, 0.00846072/step Wall: 62686.8, 0.00846072/step, 3.86843 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48354000 1882.8688 10469.0768 6863.9643 73.7058 -67804.5582 -663.7514 0.0000 0.0000 22095.2803 -27083.4136 312.2396 -49178.6939 -26911.5097 310.3203 51.8346 90.3495 310112.7513 6.0657 6.2491 PRESSURE: 48354500 117.112 -196.818 -197.234 -196.818 -213.547 286.978 -197.234 286.978 -564.865 GPRESSURE: 48354500 119.98 -101.166 -257.843 -135.45 -216.565 282.788 -150.269 274.556 -469.591 PRESSAVG: 48354500 41.8954 -61.545 59.0177 -61.545 5.22541 -19.8347 59.0177 -19.8347 -15.1548 GPRESSAVG: 48354500 42.4449 -61.657 57.6999 -62.237 4.28007 -18.6899 61.5069 -19.3666 -16.7919 TIMING: 48354500 CPU: 62691, 0.00846672/step Wall: 62691, 0.00846672/step, 3.87 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48354500 1909.4044 10364.7832 6859.4320 100.8084 -67915.4285 -604.3085 0.0000 0.0000 21963.5765 -27321.7326 310.3784 -49285.3091 -27146.5476 310.7968 -220.4332 -188.7252 310356.1700 10.6553 9.9777 WRITING COORDINATES TO DCD FILE AT STEP 48355000 WRITING COORDINATES TO RESTART FILE AT STEP 48355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48355000 259.883 60.2624 28.0984 60.2624 489.724 132.758 28.0984 132.758 996.853 GPRESSURE: 48355000 155.599 91.5255 60.872 242.968 705.554 252.884 272.805 205.605 915.195 PRESSAVG: 48355000 -45.5753 42.3818 44.4363 42.3818 47.7897 23.3775 44.4363 23.3775 17.7122 GPRESSAVG: 48355000 -47.8425 41.4141 46.5407 41.4184 47.9306 23.7742 44.55 24.6276 17.6571 TIMING: 48355000 CPU: 62695.3, 0.00852592/step Wall: 62695.3, 0.00852592/step, 3.89587 hours remaining, 3852.328125 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: 48355000 1813.8848 10445.8362 6868.6292 86.6525 -68008.7642 -470.3347 0.0000 0.0000 21895.8226 -27368.2736 309.4209 -49264.0962 -27207.5492 309.8583 582.1532 592.1159 309332.1912 6.6422 5.9151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48355000 PRESSURE: 48355500 -47.9863 157.35 -557.804 157.35 -66.4705 399.578 -557.804 399.578 -127.061 GPRESSURE: 48355500 -183.001 194.579 -500.873 73.8941 9.25012 357.05 -521.188 511.481 24.0189 PRESSAVG: 48355500 -11.4843 58.0814 -86.8517 58.0814 -20.5029 -29.2141 -86.8517 -29.2141 23.7614 GPRESSAVG: 48355500 -10.5375 58.3355 -86.8719 58.5733 -22.0945 -29.3119 -86.8961 -27.9483 24.9311 TIMING: 48355500 CPU: 62699.5, 0.00843684/step Wall: 62699.5, 0.00843684/step, 3.854 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48355500 1863.5541 10389.5804 6905.5269 77.3533 -67815.7345 -593.5999 0.0000 0.0000 21897.8502 -27275.4694 309.4496 -49173.3196 -27109.6236 309.9854 -80.5058 -49.9108 311347.4400 -2.7419 -2.5670 LDB: ============= START OF LOAD BALANCING ============== 62701.7 LDB: ============== END OF LOAD BALANCING =============== 62701.7 LDB: =============== DONE WITH MIGRATION ================ 62701.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62702.1 LDB: Largest compute 137 load 0.040757 is 13.7% of average load 0.297681 LDB: Average compute 0.010231 is 3.4% of average load 0.297681 LDB: TIME 62702.1 LOAD: AVG 0.297681 MAX 0.322943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62702.1 LOAD: AVG 0.297681 MAX 0.322943 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62702.1 LOAD: AVG 0.297681 MAX 0.313962 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62702.1 LDB: =============== DONE WITH MIGRATION ================ 62702.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48356000 275.494 -156.284 165.583 -156.284 -71.7758 466.832 165.583 466.832 109.823 GPRESSURE: 48356000 307.646 -222.171 69.2164 -243.344 -0.379966 385.788 325.082 326.906 80.5406 PRESSAVG: 48356000 17.4308 35.8723 -11.9587 35.8723 37.5909 4.16575 -11.9587 4.16575 -13.6701 GPRESSAVG: 48356000 16.3169 32.7716 -13.7269 35.5843 37.9147 3.3332 -12.0068 3.08794 -12.313 TIMING: 48356000 CPU: 62703.7, 0.00843609/step Wall: 62703.7, 0.00843609/step, 3.85248 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48356000 1857.1358 10473.3992 6889.4630 80.6347 -67862.4995 -593.9753 0.0000 0.0000 21969.5308 -27186.3113 310.4625 -49155.8421 -27019.1009 310.8123 104.5139 129.2690 310732.2042 13.7839 13.9728 PRESSURE: 48356500 468.492 -374.41 204.823 -374.41 -139.632 78.4563 204.823 78.4563 326.383 GPRESSURE: 48356500 394.814 -298.35 235.65 -319.93 -118.554 183.856 429.788 58.7449 424.983 PRESSAVG: 48356500 -45.8221 -35.3735 -5.03287 -35.3735 76.99 -27.0777 -5.03287 -27.0777 12.0899 GPRESSAVG: 48356500 -44.634 -35.1801 -2.73154 -35.7207 76.5593 -27.4909 -4.61891 -31.1314 9.57629 TIMING: 48356500 CPU: 62707.9, 0.00842076/step Wall: 62707.9, 0.00842076/step, 3.84431 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48356500 1901.1182 10420.4784 6898.7411 87.9932 -67707.8297 -737.7912 0.0000 0.0000 22064.6835 -27072.6064 311.8072 -49137.2900 -26892.2380 310.7226 218.4144 233.7477 310128.0888 14.4193 13.8339 PRESSURE: 48357000 86.6315 288.386 -23.9031 288.386 -350.878 223.231 -23.9031 223.231 152.041 GPRESSURE: 48357000 236.733 362.102 -157.069 123.586 -391.515 26.1798 30.0175 192.831 124.999 PRESSAVG: 48357000 -29.6539 -38.9372 24.4112 -38.9372 18.2786 37.4798 24.4112 37.4798 -47.2412 GPRESSAVG: 48357000 -28.0104 -39.6053 22.6825 -40.9379 18.6126 34.3014 26.375 40.3996 -47.5165 TIMING: 48357000 CPU: 62712.1, 0.00836705/step Wall: 62712.1, 0.00836705/step, 3.81863 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48357000 1886.8962 10385.4358 6859.9403 85.2643 -67916.9712 -473.3466 0.0000 0.0000 22056.1995 -27116.5816 311.6873 -49172.7811 -26943.8023 311.1064 -37.4017 -9.9280 310790.6994 -19.5389 -18.9714 LDB: ============= START OF LOAD BALANCING ============== 62715.2 LDB: ============== END OF LOAD BALANCING =============== 62715.2 LDB: =============== DONE WITH MIGRATION ================ 62715.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62715.5 LDB: Largest compute 754 load 0.040029 is 13.4% of average load 0.298226 LDB: Average compute 0.010214 is 3.4% of average load 0.298226 LDB: TIME 62715.5 LOAD: AVG 0.298226 MAX 0.320206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62715.5 LOAD: AVG 0.298226 MAX 0.320206 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62715.5 LOAD: AVG 0.298226 MAX 0.313975 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62715.5 LDB: =============== DONE WITH MIGRATION ================ 62715.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48357500 376.195 -42.9226 -140.124 -42.9226 -207.875 -478.885 -140.124 -478.885 -271.279 GPRESSURE: 48357500 193.087 184.823 -198.517 83.3756 -88.2934 -473.53 66.6397 -380.207 -168.133 PRESSAVG: 48357500 -9.48226 51.7518 4.95932 51.7518 -20.7096 -30.8893 4.95932 -30.8893 -9.45932 GPRESSAVG: 48357500 -9.40677 52.6686 4.61849 53.8604 -21.548 -27.9765 6.33934 -32.1153 -9.8717 TIMING: 48357500 CPU: 62716.3, 0.00839574/step Wall: 62716.3, 0.00839574/step, 3.83055 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48357500 1911.9289 10262.7750 6894.9127 85.1812 -67453.3705 -776.8990 0.0000 0.0000 21891.3894 -27184.0823 309.3583 -49075.4717 -27013.6835 310.9179 -34.3200 -21.1133 309493.0435 -13.2171 -13.6088 PRESSURE: 48358000 -379.786 136.269 489.12 136.269 -405.14 474.432 489.12 474.432 50.7857 GPRESSURE: 48358000 -300.177 39.0322 484.267 160.429 -322.446 326.578 487.201 280.51 -31.6605 PRESSAVG: 48358000 -55.3642 -24.4432 27.9433 -24.4432 37.2784 45.6658 27.9433 45.6658 9.5946 GPRESSAVG: 48358000 -55.0497 -26.1354 28.2671 -26.5349 35.6684 45.8412 28.1842 45.9006 6.79897 TIMING: 48358000 CPU: 62720.5, 0.00839822/step Wall: 62720.5, 0.00839822/step, 3.83052 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48358000 1897.5998 10435.5648 6852.7736 89.3830 -67668.5917 -950.3376 0.0000 0.0000 21962.1466 -27381.4616 310.3582 -49343.6082 -27202.3826 310.1260 -244.7135 -218.0944 309192.4274 -2.8304 -4.1941 PRESSURE: 48358500 -254.195 -260.519 75.5401 -260.519 252.901 398.625 75.5401 398.625 62.1359 GPRESSURE: 48358500 37.2832 -280.855 97.8683 -94.6503 121.447 300.383 268.87 301.113 -11.8804 PRESSAVG: 48358500 -20.5901 38.4356 1.82655 38.4356 62.8843 84.2348 1.82655 84.2348 33.9307 GPRESSAVG: 48358500 -21.6288 38.1908 1.70961 40.3398 62.7495 82.418 1.58761 87.3406 34.2872 TIMING: 48358500 CPU: 62724.7, 0.00841719/step Wall: 62724.7, 0.00841719/step, 3.838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48358500 1872.9811 10306.1502 6860.6822 73.1288 -68042.6547 -521.2612 0.0000 0.0000 21945.8401 -27505.1335 310.1277 -49450.9737 -27326.1673 310.5994 20.2807 48.9498 310114.2549 25.4083 25.1359 LDB: ============= START OF LOAD BALANCING ============== 62728.6 LDB: ============== END OF LOAD BALANCING =============== 62728.6 LDB: =============== DONE WITH MIGRATION ================ 62728.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62729 LDB: Largest compute 1488 load 0.039716 is 13.3% of average load 0.297760 LDB: Average compute 0.010245 is 3.4% of average load 0.297760 LDB: TIME 62729 LOAD: AVG 0.29776 MAX 0.321241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62729 LOAD: AVG 0.29776 MAX 0.321241 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62729 LOAD: AVG 0.29776 MAX 0.313848 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62729 LDB: =============== DONE WITH MIGRATION ================ 62729 Info: useSync: 1 useProxySync: 0 PRESSURE: 48359000 -298.817 6.6495 98.654 6.6495 155.242 199.954 98.654 199.954 189.656 GPRESSURE: 48359000 -253.168 -72.901 169.86 152.122 279.857 135.875 -114.483 347.438 101.486 PRESSAVG: 48359000 -16.5945 36.598 78.1645 36.598 57.5016 41.6068 78.1645 41.6068 21.0005 GPRESSAVG: 48359000 -16.7385 37.4338 79.9662 34.0446 59.2264 42.3019 77.4091 41.3662 19.0532 TIMING: 48359000 CPU: 62728.9, 0.00838216/step Wall: 62728.9, 0.00838216/step, 3.82087 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48359000 1861.7735 10250.0521 6906.3840 94.5694 -67809.4515 -776.5627 0.0000 0.0000 21898.2338 -27575.0014 309.4550 -49473.2352 -27402.2929 308.3990 15.3603 42.7248 309153.2985 20.6358 20.5137 PRESSURE: 48359500 -519.01 122.975 195.249 122.975 243.78 47.6454 195.249 47.6454 -398.199 GPRESSURE: 48359500 -528.264 -94.9674 154.139 164.961 271.539 55.3602 60.4234 -67.2497 -315.875 PRESSAVG: 48359500 26.8661 40.4606 51.6426 40.4606 -0.450557 -8.90862 51.6426 -8.90862 2.98614 GPRESSAVG: 48359500 25.5911 40.191 51.1233 39.3203 -2.01839 -10.8067 53.8777 -10.6207 2.08706 TIMING: 48359500 CPU: 62733.1, 0.00838107/step Wall: 62733.1, 0.00838107/step, 3.81921 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48359500 1909.0802 10294.8949 6832.8035 79.2956 -67820.3988 -701.1070 0.0000 0.0000 21971.8793 -27433.5522 310.4957 -49405.4315 -27255.6723 309.7621 -224.4764 -190.8665 310254.0763 9.8005 8.5533 WRITING COORDINATES TO DCD FILE AT STEP 48360000 WRITING COORDINATES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48360000 252.001 -116.42 223.266 -116.42 -266.058 -398.269 223.266 -398.269 -153.103 GPRESSURE: 48360000 200.948 -17.0206 172.681 63.7551 -134.444 -322.443 234.598 -371.641 -185.914 PRESSAVG: 48360000 24.5597 4.19288 39.9028 4.19288 -50.3679 14.5766 39.9028 14.5766 -6.69038 GPRESSAVG: 48360000 25.1273 2.67345 38.9315 4.55128 -50.094 14.2327 41.4836 17.6153 -5.8598 TIMING: 48360000 CPU: 62737.3, 0.00838999/step Wall: 62737.3, 0.00838999/step, 3.82211 hours remaining, 3852.328125 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: 48360000 1857.7329 10354.2154 6820.3080 76.2218 -67704.4680 -673.3119 0.0000 0.0000 21947.0657 -27322.2362 310.1451 -49269.3018 -27140.4536 310.0698 -55.7201 -39.8035 311506.3972 -10.8328 -10.2755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48360000 LDB: ============= START OF LOAD BALANCING ============== 62742 LDB: ============== END OF LOAD BALANCING =============== 62742 LDB: =============== DONE WITH MIGRATION ================ 62742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62742.4 LDB: Largest compute 754 load 0.039948 is 13.4% of average load 0.297184 LDB: Average compute 0.010222 is 3.4% of average load 0.297184 LDB: TIME 62742.4 LOAD: AVG 0.297184 MAX 0.32073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62742.4 LOAD: AVG 0.297184 MAX 0.32073 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62742.4 LOAD: AVG 0.297184 MAX 0.313334 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62742.4 LDB: =============== DONE WITH MIGRATION ================ 62742.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48360500 -92.4861 273.21 31.0495 273.21 241.753 38.424 31.0495 38.424 356.27 GPRESSURE: 48360500 7.54958 394.799 -156.858 204.163 229.838 163.537 150.181 -49.2605 321.18 PRESSAVG: 48360500 -24.1107 -48.5244 7.48032 -48.5244 -30.986 -15.3386 7.48032 -15.3386 -36.6208 GPRESSAVG: 48360500 -22.5497 -47.6831 7.26649 -50.3954 -29.6714 -15.1411 7.80588 -14.8386 -36.8251 TIMING: 48360500 CPU: 62741.5, 0.00841211/step Wall: 62741.5, 0.00841211/step, 3.83101 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48360500 1818.3486 10377.2708 6854.6478 84.1769 -67983.3306 -574.9501 0.0000 0.0000 21991.7429 -27432.0936 310.7764 -49423.8365 -27264.0820 310.3417 168.5121 186.1893 310796.8712 -30.5725 -29.6821 PRESSURE: 48361000 56.9969 217.151 434.876 217.151 654.967 -323.641 434.876 -323.641 266.152 GPRESSURE: 48361000 166.556 89.4044 257.296 194.329 559.701 -226.917 352.757 -204.151 254.697 PRESSAVG: 48361000 -24.3839 37.1276 -26.7047 37.1276 59.3444 -18.5042 -26.7047 -18.5042 -46.1548 GPRESSAVG: 48361000 -22.2977 35.3827 -26.8897 39.5169 60.4162 -18.4932 -27.5471 -19.2897 -46.2982 TIMING: 48361000 CPU: 62745.7, 0.00845475/step Wall: 62745.7, 0.00845475/step, 3.84926 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48361000 1911.2215 10445.3850 6854.8840 83.7281 -67783.7575 -668.1708 0.0000 0.0000 21978.9951 -27177.7146 310.5963 -49156.7098 -27003.2337 311.4010 326.0383 326.9845 309619.5910 -3.7314 -2.7265 PRESSURE: 48361500 -50.0056 105.528 -29.5359 105.528 37.564 -616.829 -29.5359 -616.829 -378.441 GPRESSURE: 48361500 -25.6971 4.6803 10.8871 110.179 111.516 -521.4 7.68673 -516.694 -378.597 PRESSAVG: 48361500 -69.2331 -8.0048 53.9261 -8.0048 77.3813 16.749 53.9261 16.749 6.98438 GPRESSAVG: 48361500 -68.8218 -10.1031 51.9767 -7.83092 76.6684 19.303 52.9321 18.2898 8.54906 TIMING: 48361500 CPU: 62749.9, 0.00841713/step Wall: 62749.9, 0.00841713/step, 3.83096 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48361500 1870.4727 10402.8926 6863.2420 94.4615 -67542.1811 -772.5719 0.0000 0.0000 22214.3909 -26869.2934 313.9228 -49083.6842 -26690.1295 311.4811 -130.2941 -97.5926 311054.4311 5.0442 5.4653 LDB: ============= START OF LOAD BALANCING ============== 62755.5 LDB: ============== END OF LOAD BALANCING =============== 62755.5 LDB: =============== DONE WITH MIGRATION ================ 62755.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62755.9 LDB: Largest compute 754 load 0.036832 is 12.4% of average load 0.296528 LDB: Average compute 0.010204 is 3.4% of average load 0.296528 LDB: TIME 62755.9 LOAD: AVG 0.296528 MAX 0.324338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62755.9 LOAD: AVG 0.296528 MAX 0.324338 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62755.9 LOAD: AVG 0.296528 MAX 0.312635 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62755.9 LDB: =============== DONE WITH MIGRATION ================ 62755.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48362000 -458.961 -566.458 -52.4553 -566.458 -497.368 290.771 -52.4553 290.771 74.4641 GPRESSURE: 48362000 -445.878 -497.531 -12.278 -465.432 -397.902 181.602 57.9407 101.216 -53.9963 PRESSAVG: 48362000 -40.2498 -30.8089 -6.14514 -30.8089 79.1196 -34.2434 -6.14514 -34.2434 6.02212 GPRESSAVG: 48362000 -41.0545 -30.4145 -6.60336 -32.9884 79.3722 -35.8579 -5.37794 -37.0113 7.25914 TIMING: 48362000 CPU: 62754.2, 0.00841813/step Wall: 62754.2, 0.00841813/step, 3.83025 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48362000 1868.1480 10519.7522 6817.9256 74.8412 -67917.1471 -571.2428 0.0000 0.0000 21957.7473 -27249.9757 310.2960 -49207.7230 -27079.1652 311.7004 -293.9550 -299.2585 312267.1106 14.9640 15.1923 PRESSURE: 48362500 -342.976 -42.7245 207.081 -42.7245 699.571 195.818 207.081 195.818 538.271 GPRESSURE: 48362500 -204.856 -129.173 106.651 -147.739 638.01 339.425 15.3686 223.395 457.79 PRESSAVG: 48362500 -17.4054 3.61138 -3.13082 3.61138 28.026 -2.82424 -3.13082 -2.82424 0.283099 GPRESSAVG: 48362500 -19.3877 4.00351 -4.86563 3.7149 28.3235 -4.87 -2.74429 -2.31577 0.421982 TIMING: 48362500 CPU: 62758.3, 0.00838331/step Wall: 62758.3, 0.00838331/step, 3.81324 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48362500 1880.7590 10355.3676 6832.3250 92.3444 -68120.8440 -398.0068 0.0000 0.0000 21833.6989 -27524.3558 308.5430 -49358.0547 -27355.4263 310.1174 298.2885 296.9814 311383.8876 3.6346 3.1193 PRESSURE: 48363000 -136.423 -15.9136 11.6948 -15.9136 52.7142 150.445 11.6948 150.445 -140.538 GPRESSURE: 48363000 -88.4856 -12.8323 141.399 86.4551 41.9198 52.7687 -47.7053 162.156 -108.825 PRESSAVG: 48363000 14.3079 -61.2964 21.2597 -61.2964 68.8012 32.4148 21.2597 32.4148 22.8488 GPRESSAVG: 48363000 13.9882 -60.8676 19.9171 -59.3516 68.1697 33.3571 22.3928 32.7692 20.6756 TIMING: 48363000 CPU: 62762.6, 0.00848424/step Wall: 62762.6, 0.00848423/step, 3.85797 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48363000 1899.2664 10479.4048 6885.8751 82.6548 -68038.9060 -569.9297 0.0000 0.0000 22091.9391 -27169.6956 312.1923 -49261.6347 -26991.5493 310.0113 -74.7489 -51.7970 310768.7350 35.3193 34.2778 PRESSURE: 48363500 -189.885 -17.9473 85.0924 -17.9473 -18.3088 43.2477 85.0924 43.2477 -335.885 GPRESSURE: 48363500 -138.572 111.372 89.211 -40.3567 -13.4546 212.611 30.1156 13.7176 -376.433 PRESSAVG: 48363500 -59.1047 52.807 -12.1409 52.807 60.5466 -59.1775 -12.1409 -59.1775 22.385 GPRESSAVG: 48363500 -57.7933 53.5905 -9.61209 50.4959 60.6115 -59.2735 -14.3824 -57.9772 23.5945 TIMING: 48363500 CPU: 62766.8, 0.00843862/step Wall: 62766.8, 0.00843862/step, 3.83606 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48363500 1940.3483 10358.3772 6842.9813 86.3562 -67825.6137 -658.0706 0.0000 0.0000 21985.8313 -27269.7898 310.6929 -49255.6211 -27098.2086 309.9141 -181.3597 -176.1531 311478.3050 7.9423 8.8042 LDB: ============= START OF LOAD BALANCING ============== 62769 LDB: ============== END OF LOAD BALANCING =============== 62769 LDB: =============== DONE WITH MIGRATION ================ 62769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62769.4 LDB: Largest compute 127 load 0.037578 is 12.6% of average load 0.297204 LDB: Average compute 0.010199 is 3.4% of average load 0.297204 LDB: TIME 62769.4 LOAD: AVG 0.297204 MAX 0.325162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62769.4 LOAD: AVG 0.297204 MAX 0.325162 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62769.4 LOAD: AVG 0.297204 MAX 0.313245 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62769.4 LDB: =============== DONE WITH MIGRATION ================ 62769.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48364000 706.35 129.317 93.8122 129.317 -35.877 35.2879 93.8122 35.2879 46.2905 GPRESSURE: 48364000 670.789 91.6521 153.743 90.5245 13.5019 115.128 -144.546 -9.9577 49.7501 PRESSAVG: 48364000 3.1987 -7.55174 -18.7607 -7.55174 7.25608 3.9444 -18.7607 3.9444 -10.6144 GPRESSAVG: 48364000 4.28923 -5.95487 -18.9427 -8.30388 8.61725 3.48629 -17.9379 4.20105 -10.3152 TIMING: 48364000 CPU: 62771, 0.00840449/step Wall: 62771, 0.00840449/step, 3.81937 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48364000 1837.7794 10295.7624 6839.9719 87.0785 -68015.1740 -544.3191 0.0000 0.0000 21785.9831 -27712.9178 307.8687 -49498.9010 -27543.7352 309.2133 238.9212 244.6803 310367.1648 -0.0532 0.8638 PRESSURE: 48364500 -114.281 -467.13 469.348 -467.13 83.4978 142.497 469.348 142.497 537.33 GPRESSURE: 48364500 -64.0875 -341.491 257.735 -605.347 129.04 20.5617 417.114 105.944 540.6 PRESSAVG: 48364500 13.4457 -34.6513 -16.9664 -34.6513 -10.733 32.0242 -16.9664 32.0242 15.3412 GPRESSAVG: 48364500 12.2926 -35.4931 -17.4941 -34.9075 -10.751 33.7555 -17.3003 30.7322 14.9463 TIMING: 48364500 CPU: 62775.2, 0.00838591/step Wall: 62775.2, 0.00838591/step, 3.80977 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48364500 1856.6492 10274.0710 6817.1566 84.1993 -67890.5442 -741.4474 0.0000 0.0000 21902.7979 -27697.1176 309.5195 -49599.9155 -27524.2422 307.7253 168.8486 201.8508 310042.0286 6.0180 5.4960 WRITING COORDINATES TO DCD FILE AT STEP 48365000 WRITING COORDINATES TO RESTART FILE AT STEP 48365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48365000 -486.688 53.1188 -119.035 53.1188 -468.651 -435.122 -119.035 -435.122 -821.272 GPRESSURE: 48365000 -473.261 -30.7478 -139.975 10.9299 -433.921 -420.19 -176.07 -265.766 -849.801 PRESSAVG: 48365000 -18.0512 -12.853 16.6534 -12.853 39.7097 -50.6891 16.6534 -50.6891 -9.62971 GPRESSAVG: 48365000 -18.045 -12.673 17.3751 -12.1484 40.2903 -51.8461 16.9257 -49.9549 -8.95317 TIMING: 48365000 CPU: 62779.4, 0.00843631/step Wall: 62779.4, 0.00843631/step, 3.83149 hours remaining, 3852.328125 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: 48365000 1881.8444 10364.5621 6879.8674 84.4266 -67334.1395 -862.9323 0.0000 0.0000 21696.6083 -27289.7630 306.6057 -48986.3713 -27116.5157 310.3687 -592.2039 -585.6611 312047.3888 4.0096 4.4307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48365000 LDB: ============= START OF LOAD BALANCING ============== 62782.5 LDB: ============== END OF LOAD BALANCING =============== 62782.5 LDB: =============== DONE WITH MIGRATION ================ 62782.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62782.8 LDB: Largest compute 754 load 0.039218 is 13.2% of average load 0.296992 LDB: Average compute 0.010220 is 3.4% of average load 0.296992 LDB: TIME 62782.8 LOAD: AVG 0.296992 MAX 0.335098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62782.8 LOAD: AVG 0.296992 MAX 0.335098 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62782.8 LOAD: AVG 0.296992 MAX 0.313182 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62782.8 LDB: =============== DONE WITH MIGRATION ================ 62782.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48365500 293.029 -226.718 -147.235 -226.718 -122.876 427.871 -147.235 427.871 -415.303 GPRESSURE: 48365500 189.193 -20.4576 -69.8051 -247.085 -148.561 331.732 -6.03417 345.457 -249.535 PRESSAVG: 48365500 -18.8057 2.62597 8.7558 2.62597 28.5878 -20.8388 8.7558 -20.8388 -10.6075 GPRESSAVG: 48365500 -18.8966 2.44138 8.47834 1.61132 27.8822 -22.1336 7.72188 -24.4101 -10.4566 TIMING: 48365500 CPU: 62783.6, 0.0084178/step Wall: 62783.6, 0.0084178/step, 3.82192 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48365500 1903.1256 10302.2884 6849.4720 97.2093 -67769.3692 -669.8545 0.0000 0.0000 22051.0878 -27236.0405 311.6151 -49287.1283 -27064.7572 310.4572 -81.7166 -69.6346 310690.5764 -0.2751 -0.4903 PRESSURE: 48366000 80.5891 -73.4792 -229.303 -73.4792 -79.9188 103.393 -229.303 103.393 -550.886 GPRESSURE: 48366000 69.6706 -131.221 -306.217 -37.0523 -59.563 105.246 -276.501 94.3369 -502.267 PRESSAVG: 48366000 -2.08486 -23.6154 42.969 -23.6154 37.6546 82.0185 42.969 82.0185 -25.8601 GPRESSAVG: 48366000 -2.54141 -22.5634 41.2731 -26.0636 36.9414 84.1599 44.245 84.661 -24.0171 TIMING: 48366000 CPU: 62787.8, 0.00837179/step Wall: 62787.8, 0.00837179/step, 3.79986 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48366000 1890.7876 10454.0724 6910.8731 91.1571 -67751.2042 -646.9018 0.0000 0.0000 22135.6465 -26915.5693 312.8100 -49051.2157 -26738.6276 311.3795 -183.4053 -164.0533 310949.8984 3.2366 3.4610 PRESSURE: 48366500 410.17 -142.474 172.205 -142.474 163.327 53.2703 172.205 53.2703 -97.3325 GPRESSURE: 48366500 343.531 -87.0545 177.575 -343.503 290.849 62.1277 121.078 11.5935 -55.6354 PRESSAVG: 48366500 51.4168 -6.24241 34.7933 -6.24241 -8.55771 -73.1366 34.7933 -73.1366 27.8902 GPRESSAVG: 48366500 51.0011 -3.41534 34.6389 -5.81798 -6.58195 -72.2526 33.6315 -73.8875 28.1942 TIMING: 48366500 CPU: 62792, 0.00841946/step Wall: 62792, 0.00841946/step, 3.82033 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48366500 1915.1327 10399.8050 6870.0512 79.3537 -67727.6460 -544.7372 0.0000 0.0000 22028.6713 -26979.3692 311.2983 -49008.0404 -26802.4653 312.4268 158.7216 192.9148 311395.3953 23.5831 24.2044 LDB: ============= START OF LOAD BALANCING ============== 62795.9 LDB: ============== END OF LOAD BALANCING =============== 62795.9 LDB: =============== DONE WITH MIGRATION ================ 62795.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62796.3 LDB: Largest compute 754 load 0.038417 is 12.9% of average load 0.297711 LDB: Average compute 0.010231 is 3.4% of average load 0.297711 LDB: TIME 62796.3 LOAD: AVG 0.297711 MAX 0.330233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62796.3 LOAD: AVG 0.297711 MAX 0.330233 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62796.3 LOAD: AVG 0.297711 MAX 0.313257 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62796.3 LDB: =============== DONE WITH MIGRATION ================ 62796.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48367000 -844.414 -150.346 12.2716 -150.346 309.412 446.526 12.2716 446.526 -130.942 GPRESSURE: 48367000 -603.726 -163.717 0.981291 -103.204 227.337 564.002 51.4554 346.978 -216.531 PRESSAVG: 48367000 17.4156 21.4318 12.497 21.4318 10.867 60.5037 12.497 60.5037 -0.73234 GPRESSAVG: 48367000 16.4535 21.2462 12.6708 22.3182 10.1308 57.9794 10.7629 61.8234 -0.61143 TIMING: 48367000 CPU: 62796.3, 0.00846283/step Wall: 62796.3, 0.00846283/step, 3.83883 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48367000 1878.1335 10272.9545 6847.4612 77.1420 -67559.5640 -675.5490 0.0000 0.0000 22039.6275 -27119.7944 311.4531 -49159.4219 -26953.0215 311.6770 -221.9811 -197.6402 311990.5479 9.1834 8.6576 PRESSURE: 48367500 -43.8938 -119.171 -272.602 -119.171 434.422 296.028 -272.602 296.028 -287.685 GPRESSURE: 48367500 51.1228 -145.06 -323.221 59.7633 439.287 367.619 -137.907 61.0205 -374.107 PRESSAVG: 48367500 17.0842 -29.3435 62.0761 -29.3435 -13.6759 -10.4096 62.0761 -10.4096 -14.1464 GPRESSAVG: 48367500 15.5014 -28.754 61.4735 -29.3749 -12.9107 -8.0613 61.7645 -11.0825 -14.8262 TIMING: 48367500 CPU: 62800.5, 0.00842936/step Wall: 62800.5, 0.00842936/step, 3.82248 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48367500 1904.5996 10418.8588 6880.1417 80.6376 -67518.7097 -679.2364 0.0000 0.0000 21849.0417 -27064.6667 308.7598 -48913.7085 -26893.4824 310.6046 34.2810 38.7677 310822.2159 -3.5794 -4.0785 PRESSURE: 48368000 107.82 -283.435 -429.221 -283.435 -697.278 -130.509 -429.221 -130.509 -134.611 GPRESSURE: 48368000 21.9051 -486.797 -277.14 -213.037 -726.759 -136.196 -400.418 -54.2693 -57.348 PRESSAVG: 48368000 -21.2211 -37.2177 28.4445 -37.2177 6.35835 34.5453 28.4445 34.5453 2.87246 GPRESSAVG: 48368000 -19.1408 -39.14 27.2556 -35.3196 5.89926 37.4574 30.0039 35.4343 2.52618 TIMING: 48368000 CPU: 62804.7, 0.00841379/step Wall: 62804.7, 0.00841379/step, 3.81425 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48368000 1880.0072 10319.0856 6868.4041 93.3814 -67527.1991 -896.7352 0.0000 0.0000 21867.7599 -27395.2962 309.0244 -49263.0561 -27214.5043 310.1129 -241.3565 -254.0672 310387.0956 -3.9968 -3.5718 LDB: ============= START OF LOAD BALANCING ============== 62809.4 LDB: ============== END OF LOAD BALANCING =============== 62809.4 LDB: =============== DONE WITH MIGRATION ================ 62809.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62809.8 LDB: Largest compute 128 load 0.037997 is 12.8% of average load 0.297775 LDB: Average compute 0.010231 is 3.4% of average load 0.297775 LDB: TIME 62809.8 LOAD: AVG 0.297775 MAX 0.324019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62809.8 LOAD: AVG 0.297775 MAX 0.324019 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62809.8 LOAD: AVG 0.297775 MAX 0.313772 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62809.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62809.8 PRESSURE: 48368500 209.897 -267.314 -74.456 -267.314 609.683 289.006 -74.456 289.006 537.341 GPRESSURE: 48368500 281.269 -108.848 -213.023 -77.5924 742.777 139.311 -200.211 235.491 449.67 PRESSAVG: 48368500 19.8651 -68.077 32.2366 -68.077 0.571205 29.301 32.2366 29.301 13.1296 GPRESSAVG: 48368500 23.3383 -67.0957 31.9485 -66.7038 0.84489 29.0033 29.6871 31.1532 12.5163 TIMING: 48368500 CPU: 62808.9, 0.00845826/step Wall: 62808.9, 0.00845826/step, 3.83324 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48368500 1826.7858 10359.4143 6873.0458 75.9181 -67818.3662 -563.3617 0.0000 0.0000 21847.9711 -27398.5928 308.7447 -49246.5639 -27236.8534 309.4292 452.3069 491.2386 309724.9445 11.1886 12.2332 PRESSURE: 48369000 -593.632 -102.698 -261.184 -102.698 -120.601 390.509 -261.184 390.509 -581.359 GPRESSURE: 48369000 -634.648 -217.36 -214.777 21.6348 -121.446 194.339 -151.15 318.612 -562.391 PRESSAVG: 48369000 -32.5971 -22.0294 11.7619 -22.0294 57.0772 22.4879 11.7619 22.4879 10.2679 GPRESSAVG: 48369000 -32.2941 -23.3833 11.7358 -22.3882 56.5321 24.0854 12.6041 22.8805 9.30402 TIMING: 48369000 CPU: 62813.1, 0.00837509/step Wall: 62813.1, 0.00837509/step, 3.79438 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48369000 1939.0903 10415.8569 6882.6075 76.6191 -67586.7334 -812.0764 0.0000 0.0000 22041.4813 -27043.1546 311.4793 -49084.6359 -26872.9673 310.4722 -431.8638 -439.4949 310094.0480 11.5827 11.1807 PRESSURE: 48369500 415.944 286.264 404.861 286.264 -60.0635 -246.491 404.861 -246.491 80.7551 GPRESSURE: 48369500 375.763 212.863 246.882 200.489 62.6954 -262.158 545.408 -203.108 107.727 PRESSAVG: 48369500 -28.4132 -17.4439 70.8714 -17.4439 93.443 -10.5995 70.8714 -10.5995 9.37221 GPRESSAVG: 48369500 -28.3182 -16.721 70.3921 -16.605 93.2725 -9.17624 71.5449 -10.0104 8.50501 TIMING: 48369500 CPU: 62817.3, 0.00843113/step Wall: 62817.3, 0.00843113/step, 3.8186 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48369500 1837.1604 10402.9849 6842.5718 84.0110 -67593.8850 -728.0747 0.0000 0.0000 21963.4083 -27191.8233 310.3760 -49155.2316 -27020.1467 311.6925 145.5453 182.0618 310304.5959 24.8007 24.4864 LDB: ============= START OF LOAD BALANCING ============== 62822.9 LDB: ============== END OF LOAD BALANCING =============== 62822.9 LDB: =============== DONE WITH MIGRATION ================ 62822.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62823.2 LDB: Largest compute 952 load 0.036808 is 12.4% of average load 0.297004 LDB: Average compute 0.010214 is 3.4% of average load 0.297004 LDB: TIME 62823.2 LOAD: AVG 0.297004 MAX 0.321784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62823.2 LOAD: AVG 0.297004 MAX 0.321784 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62823.2 LOAD: AVG 0.297004 MAX 0.312823 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62823.2 LDB: =============== DONE WITH MIGRATION ================ 62823.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48370000 WRITING COORDINATES TO RESTART FILE AT STEP 48370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48370000 -48.5961 -266.926 -1.48623 -266.926 -392.251 266.721 -1.48623 266.721 -170.715 GPRESSURE: 48370000 -21.343 -127.468 -5.51475 -402.779 -162.186 265.915 94.4327 192.362 -296.562 PRESSAVG: 48370000 -30.3147 -25.0825 20.2897 -25.0825 60.1281 -10.0442 20.2897 -10.0442 -3.59376 GPRESSAVG: 48370000 -30.7215 -24.0419 21.2123 -25.661 60.8606 -8.97006 18.5254 -12.6602 -4.7667 TIMING: 48370000 CPU: 62821.5, 0.00843352/step Wall: 62821.5, 0.00843351/step, 3.81851 hours remaining, 3852.328125 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: 48370000 1921.1352 10480.2886 6881.9756 85.6217 -67225.1982 -941.2569 0.0000 0.0000 21858.2831 -26939.1509 308.8904 -48797.4340 -26776.0069 310.7735 -203.8538 -160.0306 310506.1607 8.7399 8.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48370000 PRESSURE: 48370500 216.956 31.6944 217.329 31.6944 88.983 384.923 217.329 384.923 107.135 GPRESSURE: 48370500 133.728 126.66 264.748 -65.9343 180.824 416.587 171.11 173.574 124.648 PRESSAVG: 48370500 23.7665 23.6889 72.3 23.6889 -4.87525 -25.0997 72.3 -25.0997 -9.84269 GPRESSAVG: 48370500 21.7622 23.37 72.2231 24.8203 -4.1781 -24.4256 73.4653 -25.2699 -11.0539 TIMING: 48370500 CPU: 62825.8, 0.00852305/step Wall: 62825.8, 0.00852305/step, 3.85786 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48370500 1827.1367 10340.8126 6859.6689 80.4871 -67891.0472 -538.9295 0.0000 0.0000 21974.6164 -27347.2551 310.5344 -49321.8714 -27158.4965 310.9687 137.6912 146.3998 311739.4135 3.0162 2.1767 PRESSURE: 48371000 -201.867 -96.798 215.332 -96.798 535.864 -281.975 215.332 -281.975 -337.798 GPRESSURE: 48371000 -1.70108 75.2429 282.212 -207.925 436.077 -102.039 53.1915 -235.727 -375.635 PRESSAVG: 48371000 0.0772496 2.82014 -2.14034 2.82014 -13.7153 -11.4092 -2.14034 -11.4092 13.4955 GPRESSAVG: 48371000 2.01706 2.25157 -1.80709 5.17167 -14.2122 -12.1606 -2.04805 -10.3938 14.8349 TIMING: 48371000 CPU: 62830, 0.00842842/step Wall: 62830, 0.00842842/step, 3.81386 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48371000 1881.2885 10350.9125 6829.2565 78.2987 -67986.2658 -573.5760 0.0000 0.0000 22107.4334 -27312.6521 312.4113 -49420.0855 -27144.8730 310.2769 -1.2671 19.5804 309636.4229 -0.0475 0.8799 PRESSURE: 48371500 -306.198 -159.72 -405.374 -159.72 31.2702 -214.405 -405.374 -214.405 598.877 GPRESSURE: 48371500 -118.158 -143.492 -268.271 -201.656 20.1975 -52.3578 -458.117 -136.033 510.329 PRESSAVG: 48371500 40.7056 -3.03701 -34.0985 -3.03701 -20.9574 -67.8051 -34.0985 -67.8051 29.0298 GPRESSAVG: 48371500 41.257 -3.43568 -32.5848 -4.848 -18.8644 -66.9199 -33.121 -70.3566 28.6248 TIMING: 48371500 CPU: 62834.2, 0.00835389/step Wall: 62834.2, 0.00835388/step, 3.77897 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48371500 1892.4551 10386.4139 6872.1906 94.9976 -67735.7875 -825.3711 0.0000 0.0000 22051.4996 -27263.6018 311.6209 -49315.1014 -27084.1684 311.4189 107.9829 137.4559 310382.9907 16.2594 17.0058 LDB: ============= START OF LOAD BALANCING ============== 62836.4 LDB: ============== END OF LOAD BALANCING =============== 62836.4 LDB: =============== DONE WITH MIGRATION ================ 62836.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62836.7 LDB: Largest compute 754 load 0.039374 is 13.2% of average load 0.298654 LDB: Average compute 0.010282 is 3.4% of average load 0.298654 LDB: TIME 62836.8 LOAD: AVG 0.298654 MAX 0.32145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62836.8 LOAD: AVG 0.298654 MAX 0.32145 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62836.8 LOAD: AVG 0.298654 MAX 0.314631 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62836.8 LDB: =============== DONE WITH MIGRATION ================ 62836.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48372000 -86.336 -267.228 2.42823 -267.228 486.209 168.089 2.42823 168.089 75.7791 GPRESSURE: 48372000 57.7318 -417.198 69.2954 -160.714 431.194 263.498 130.281 242.725 79.1522 PRESSAVG: 48372000 -38.8796 -59.5232 16.3741 -59.5232 5.40328 39.2443 16.3741 39.2443 -10.5909 GPRESSAVG: 48372000 -39.3484 -60.1006 16.3501 -56.7404 4.63454 38.548 15.3677 39.0269 -9.79186 TIMING: 48372000 CPU: 62838.4, 0.00836801/step Wall: 62838.4, 0.00836801/step, 3.7842 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48372000 1846.9589 10409.3196 6834.7046 93.5808 -67890.2147 -707.8111 0.0000 0.0000 21942.3602 -27471.1017 310.0786 -49413.4619 -27293.6857 310.4213 158.5505 189.3592 310300.5470 -14.6891 -14.8353 PRESSURE: 48372500 -477.218 -174.422 90.0322 -174.422 -227.027 38.1481 90.0322 38.1481 -41.8044 GPRESSURE: 48372500 -467.872 -254.427 178.558 -28.3552 -129.596 22.8949 249.436 58.885 -75.2503 PRESSAVG: 48372500 -66.5779 -32.867 57.7182 -32.867 40.4767 72.9186 57.7182 72.9186 9.6463 GPRESSAVG: 48372500 -66.9441 -31.7856 57.4374 -31.6585 37.9018 73.4738 56.5623 71.2477 9.42038 TIMING: 48372500 CPU: 62842.6, 0.00840197/step Wall: 62842.6, 0.00840197/step, 3.79839 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48372500 1813.7321 10409.3028 6888.8585 81.5048 -67820.9301 -631.8777 0.0000 0.0000 21938.1798 -27321.2298 310.0195 -49259.4096 -27152.7887 310.6371 -248.6832 -224.2397 310139.0179 -5.4849 -6.5407 PRESSURE: 48373000 375.574 -293.48 -434.742 -293.48 110.859 -91.6052 -434.742 -91.6052 493.019 GPRESSURE: 48373000 239.689 -282.385 -333.813 -414.388 248.803 13.7702 -412.273 -86.3269 532.808 PRESSAVG: 48373000 49.9334 -1.34354 -19.9949 -1.34354 -18.7723 11.8365 -19.9949 11.8365 5.29854 GPRESSAVG: 48373000 49.0723 -1.87868 -20.1061 -1.75776 -17.5727 12.6023 -19.9075 11.5363 4.72744 TIMING: 48373000 CPU: 62846.8, 0.00846332/step Wall: 62846.8, 0.00846332/step, 3.82495 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48373000 1791.7329 10310.1401 6836.7387 80.5115 -67593.1503 -746.3377 0.0000 0.0000 22023.4245 -27296.9402 311.2241 -49320.3647 -27113.4772 311.3632 326.4837 340.4332 310054.4577 12.1532 12.0757 LDB: ============= START OF LOAD BALANCING ============== 62849.9 LDB: ============== END OF LOAD BALANCING =============== 62849.9 LDB: =============== DONE WITH MIGRATION ================ 62849.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62850.2 LDB: Largest compute 754 load 0.041720 is 14.0% of average load 0.297671 LDB: Average compute 0.010245 is 3.4% of average load 0.297671 LDB: TIME 62850.2 LOAD: AVG 0.297671 MAX 0.320598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62850.2 LOAD: AVG 0.297671 MAX 0.320598 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62850.2 LOAD: AVG 0.297671 MAX 0.313689 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62850.2 LDB: =============== DONE WITH MIGRATION ================ 62850.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48373500 224.311 -261.197 -191.744 -261.197 171.985 38.5671 -191.744 38.5671 -375.974 GPRESSURE: 48373500 89.7598 -153.323 -259.712 -88.9125 239.049 -165.788 -246.578 -28.1943 -276.821 PRESSAVG: 48373500 -47.8086 5.92968 -1.38136 5.92968 -6.5544 19.0791 -1.38136 19.0791 0.297876 GPRESSAVG: 48373500 -47.7489 5.06857 0.305347 7.96457 -8.59571 17.1482 -1.77341 20.5573 -0.236694 TIMING: 48373500 CPU: 62851, 0.00843262/step Wall: 62851, 0.00843262/step, 3.8099 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48373500 1848.9427 10287.1785 6866.5914 100.6578 -67571.9391 -630.0759 0.0000 0.0000 21786.7857 -27311.8589 307.8801 -49098.6446 -27142.6420 309.9787 6.7741 17.3292 310949.2624 -18.0217 -18.8604 PRESSURE: 48374000 74.8733 -115.584 184.713 -115.584 267.751 -6.50693 184.713 -6.50693 490 GPRESSURE: 48374000 296.094 -238.922 68.4523 -226.425 69.4177 157.9 220.465 -128.742 526.589 PRESSAVG: 48374000 8.89715 -42.7141 78.4646 -42.7141 45.996 -17.6632 78.4646 -17.6632 -21.2925 GPRESSAVG: 48374000 9.35034 -42.7143 79.5212 -42.6382 44.8387 -14.8992 77.6914 -17.652 -23.048 TIMING: 48374000 CPU: 62855.2, 0.00841311/step Wall: 62855.2, 0.00841311/step, 3.79992 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48374000 1882.4491 10265.4903 6887.3047 81.5278 -68009.4544 -364.8771 0.0000 0.0000 22019.7287 -27237.8309 311.1719 -49257.5596 -27064.4843 310.7967 277.5417 297.3670 311058.2903 11.2002 10.3804 PRESSURE: 48374500 168.961 -152.594 89.3779 -152.594 -124.131 -46.6046 89.3779 -46.6046 274.123 GPRESSURE: 48374500 160.828 -126.914 142.42 160.975 -174.598 -41.7479 116.446 -38.2896 287.8 PRESSAVG: 48374500 -77.9318 -95.1691 -19.6165 -95.1691 37.3101 -4.08933 -19.6165 -4.08933 9.11308 GPRESSAVG: 48374500 -78.675 -94.8372 -16.4574 -94.3887 38.4784 -4.854 -18.3429 -4.042 8.75695 TIMING: 48374500 CPU: 62859.4, 0.00839766/step Wall: 62859.4, 0.00839766/step, 3.79178 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48374500 1840.5202 10338.1574 6818.4346 84.5507 -67636.6958 -565.5280 0.0000 0.0000 21852.1420 -27268.4191 308.8037 -49120.5611 -27109.1319 310.0971 106.3175 91.3433 312188.9423 -10.5029 -10.4799 LDB: ============= START OF LOAD BALANCING ============== 62863.3 LDB: ============== END OF LOAD BALANCING =============== 62863.3 LDB: =============== DONE WITH MIGRATION ================ 62863.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62863.7 LDB: Largest compute 754 load 0.043016 is 14.4% of average load 0.298473 LDB: Average compute 0.010263 is 3.4% of average load 0.298473 LDB: TIME 62863.7 LOAD: AVG 0.298473 MAX 0.321611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62863.7 LOAD: AVG 0.298473 MAX 0.321611 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62863.7 LOAD: AVG 0.298473 MAX 0.314788 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62863.7 LDB: =============== DONE WITH MIGRATION ================ 62863.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48375000 -262.202 79.4453 -183.769 79.4453 -819.846 -77.9597 -183.769 -77.9597 -70.2661 GPRESSURE: 48375000 -127.837 18.1613 -216.678 -38.3748 -852.247 -43.5756 -400.812 23.4158 -122.908 PRESSAVG: 48375000 -0.22629 -30.2679 -14.3357 -30.2679 27.9947 9.15537 -14.3357 9.15538 -14.5464 GPRESSAVG: 48375000 -0.624206 -31.239 -15.4796 -28.1459 26.6953 9.37616 -15.2037 7.35991 -12.9017 TIMING: 48375000 CPU: 62863.6, 0.00839017/step Wall: 62863.6, 0.00839017/step, 3.78723 hours remaining, 3852.328125 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: 48375000 1899.9174 10294.7286 6833.9699 93.8925 -67532.7498 -715.5893 0.0000 0.0000 22085.3687 -27040.4620 312.0995 -49125.8307 -26869.5523 311.0293 -384.1049 -367.6639 311487.1022 4.4073 4.3898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48375000 WRITING COORDINATES TO DCD FILE AT STEP 48375000 WRITING COORDINATES TO RESTART FILE AT STEP 48375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48375500 -229.686 -193.695 -77.8961 -193.695 207.577 -197.322 -77.8961 -197.322 -244.203 GPRESSURE: 48375500 -294.683 -152.715 159.627 -173.429 348.345 -169.154 -74.6574 -128.684 -334.018 PRESSAVG: 48375500 -70.7159 6.61099 -46.272 6.61099 77.6195 14.8833 -46.272 14.8833 -16.0309 GPRESSAVG: 48375500 -72.7152 7.68994 -45.1838 5.97572 78.1622 14.7168 -48.5775 17.0697 -17.5276 TIMING: 48375500 CPU: 62867.8, 0.00844595/step Wall: 62867.8, 0.00844595/step, 3.81123 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48375500 1872.7412 10366.1766 6829.9850 87.5927 -67811.2333 -473.9857 0.0000 0.0000 21921.8640 -27206.8597 309.7889 -49128.7237 -27037.7131 310.5328 -88.7706 -93.4519 310556.2694 -3.0424 -4.0269 PRESSURE: 48376000 123.47 -19.6461 -468.769 -19.6461 30.6662 30.5583 -468.769 30.5583 267.461 GPRESSURE: 48376000 79.8915 -51.2619 -270.833 32.3795 25.727 1.47457 -409.967 -56.4965 326.838 PRESSAVG: 48376000 -21.1202 -6.87134 38.4129 -6.87134 18.8208 -62.0317 38.4129 -62.0317 25.8332 GPRESSAVG: 48376000 -23.0506 -8.25748 36.5211 -9.17116 15.9566 -63.7158 36.8459 -64.0914 27.73 TIMING: 48376000 CPU: 62872, 0.00839816/step Wall: 62872, 0.00839815/step, 3.7885 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48376000 1810.9731 10311.1130 6842.6336 81.1327 -67645.7191 -548.7959 0.0000 0.0000 21951.1200 -27197.5426 310.2024 -49148.6625 -27032.4435 310.6131 140.5324 144.1521 310593.0590 7.8446 6.8787 LDB: ============= START OF LOAD BALANCING ============== 62876.8 LDB: ============== END OF LOAD BALANCING =============== 62876.8 LDB: =============== DONE WITH MIGRATION ================ 62876.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62877.1 LDB: Largest compute 754 load 0.040473 is 13.6% of average load 0.296875 LDB: Average compute 0.010196 is 3.4% of average load 0.296875 LDB: TIME 62877.1 LOAD: AVG 0.296875 MAX 0.319541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62877.1 LOAD: AVG 0.296875 MAX 0.319541 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62877.1 LOAD: AVG 0.296875 MAX 0.313148 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62877.1 LDB: =============== DONE WITH MIGRATION ================ 62877.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48376500 -463.709 -114 236.41 -114 -322.533 -41.8474 236.41 -41.8474 -667.889 GPRESSURE: 48376500 -509.454 -121.839 340.165 -248.008 -198.643 -26.9897 296.712 -215.939 -713.536 PRESSAVG: 48376500 -8.95795 -36.6841 27.599 -36.6841 54.9461 13.0531 27.599 13.0531 4.96524 GPRESSAVG: 48376500 -7.79408 -37.4615 27.1795 -34.2331 54.78 13.8018 29.1167 14.3313 4.32428 TIMING: 48376500 CPU: 62876.2, 0.00842869/step Wall: 62876.2, 0.00842869/step, 3.8011 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48376500 1875.0232 10315.0930 6829.0925 83.1879 -67847.1705 -648.8572 0.0000 0.0000 22042.7444 -27350.8867 311.4972 -49393.6310 -27178.6808 310.0105 -484.7103 -473.8778 311320.5939 16.9845 17.1034 PRESSURE: 48377000 944.693 6.27757 95.3112 6.27757 32.8195 87.5575 95.3112 87.5575 418.522 GPRESSURE: 48377000 842.398 12.1549 -32.0144 68.4809 111.575 132.955 -103.08 -253.071 412.53 PRESSAVG: 48377000 21.7505 33.5201 7.70248 33.5201 -42.2796 19.0072 7.70248 19.0072 -12.7991 GPRESSAVG: 48377000 19.8375 31.8695 8.89926 33.7562 -41.2704 18.0022 4.11351 17.3645 -13.2899 TIMING: 48377000 CPU: 62880.4, 0.00839797/step Wall: 62880.4, 0.00839797/step, 3.78608 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48377000 1844.9301 10388.3258 6839.2718 70.2765 -67939.9032 -489.6501 0.0000 0.0000 21804.6437 -27482.1054 308.1324 -49286.7492 -27322.7703 309.2476 465.3447 455.5008 310541.9603 -11.1094 -11.5743 PRESSURE: 48377500 107.882 -199.906 59.3685 -199.906 238.509 337.815 59.3685 337.815 -220.797 GPRESSURE: 48377500 54.1691 -98.4643 101.254 -350.42 187.282 238.435 153.29 156.821 -153.057 PRESSAVG: 48377500 29.0683 -51.5323 -11.447 -51.5323 -88.456 31.7317 -11.447 31.7317 -25.8835 GPRESSAVG: 48377500 30.2446 -50.6324 -10.092 -52.5456 -87.8665 31.7209 -10.7657 33.2672 -24.8711 TIMING: 48377500 CPU: 62884.6, 0.00839409/step Wall: 62884.6, 0.00839409/step, 3.78317 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48377500 1873.0554 10303.9863 6825.3196 89.5989 -68039.8531 -586.7970 0.0000 0.0000 21951.4278 -27583.2621 310.2067 -49534.6899 -27416.3664 309.3945 41.8649 29.4646 309194.1982 -28.4237 -27.4977 LDB: ============= START OF LOAD BALANCING ============== 62890.2 LDB: ============== END OF LOAD BALANCING =============== 62890.2 LDB: =============== DONE WITH MIGRATION ================ 62890.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62890.6 LDB: Largest compute 754 load 0.040499 is 13.6% of average load 0.297127 LDB: Average compute 0.010214 is 3.4% of average load 0.297127 LDB: TIME 62890.6 LOAD: AVG 0.297127 MAX 0.318698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62890.6 LOAD: AVG 0.297127 MAX 0.318698 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62890.6 LOAD: AVG 0.297127 MAX 0.313182 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62890.6 LDB: =============== DONE WITH MIGRATION ================ 62890.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48378000 -376.327 2.59919 230.719 2.59919 -36.2473 128.953 230.719 128.953 -407.058 GPRESSURE: 48378000 -205.587 -23.4704 238.492 146.723 58.0763 88.9771 107.042 35.9449 -587.133 PRESSAVG: 48378000 3.39755 -6.9843 53.9868 -6.9843 10.095 -8.1983 53.9868 -8.1983 -19.1161 GPRESSAVG: 48378000 3.35588 -6.48813 53.0301 -6.83691 11.1716 -7.98208 54.7293 -10.4961 -18.864 TIMING: 48378000 CPU: 62888.9, 0.0084352/step Wall: 62888.9, 0.0084352/step, 3.80053 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48378000 1901.7278 10312.5682 6821.6443 75.9228 -67854.2995 -780.3617 0.0000 0.0000 21853.7965 -27669.0017 308.8270 -49522.7982 -27493.9421 309.0038 -273.2109 -244.8812 310101.2708 -1.8745 -1.4455 PRESSURE: 48378500 -463.159 -248.87 96.9677 -248.87 -249.393 -250.407 96.9677 -250.407 -740.845 GPRESSURE: 48378500 -445.472 -180.167 177.096 -378.789 -192.877 -278.164 30.0097 -122.859 -728.325 PRESSAVG: 48378500 -25.1212 3.90953 15.8733 3.90953 20.9994 -35.1331 15.8733 -35.1331 3.69881 GPRESSAVG: 48378500 -23.0104 5.13496 17.3903 2.63583 21.0879 -34.9566 14.1909 -34.8152 3.95932 TIMING: 48378500 CPU: 62893.1, 0.00842336/step Wall: 62893.1, 0.00842336/step, 3.79402 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48378500 1925.4652 10318.0333 6862.8907 90.0782 -67978.4910 -453.6735 0.0000 0.0000 21954.4990 -27281.1981 310.2501 -49235.6971 -27099.2988 308.9763 -484.4656 -455.5578 311725.3816 -0.1410 0.6789 PRESSURE: 48379000 18.8042 492.244 631.448 492.244 -452.469 274.874 631.448 274.874 -580.491 GPRESSURE: 48379000 91.3901 367.012 581.329 446.078 -480.035 123.274 594.962 229.713 -665.665 PRESSAVG: 48379000 -36.2981 29.4707 -14.03 29.4707 1.2483 5.66591 -14.03 5.66591 20.8494 GPRESSAVG: 48379000 -38.229 28.7172 -13.4323 29.0658 1.62425 5.47844 -13.2603 4.9239 22.8303 TIMING: 48379000 CPU: 62897.3, 0.00844197/step Wall: 62897.3, 0.00844197/step, 3.80123 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48379000 1849.8314 10311.5168 6866.9955 86.2531 -67532.9840 -738.2978 0.0000 0.0000 21869.9989 -27286.6860 309.0560 -49156.6850 -27111.1180 310.5173 -338.0519 -351.4364 310612.3116 -4.7335 -4.5915 PRESSURE: 48379500 445.36 -284.072 -368.588 -284.072 260.762 -42.8995 -368.588 -42.8995 -185.145 GPRESSURE: 48379500 391.862 -162.854 -276.228 -318.213 216.011 -183.548 -327.312 -250.95 -93.6282 PRESSAVG: 48379500 -31.0492 -0.0600682 3.55368 -0.0600682 15.6716 25.9114 3.55368 25.9114 -8.0293 GPRESSAVG: 48379500 -31.7918 -0.642686 3.10547 1.58537 16.2572 25.3948 2.68709 25.9016 -7.52796 TIMING: 48379500 CPU: 62901.5, 0.00839118/step Wall: 62901.5, 0.00839118/step, 3.7772 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48379500 1833.6248 10414.8296 6896.5061 87.0965 -67580.5557 -727.8530 0.0000 0.0000 21994.6381 -27081.7136 310.8173 -49076.3517 -26914.2770 311.2583 173.6590 171.4148 311000.0491 -7.8023 -7.6875 LDB: ============= START OF LOAD BALANCING ============== 62903.7 LDB: ============== END OF LOAD BALANCING =============== 62903.7 LDB: =============== DONE WITH MIGRATION ================ 62903.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62904.1 LDB: Largest compute 754 load 0.041395 is 13.9% of average load 0.298030 LDB: Average compute 0.010231 is 3.4% of average load 0.298030 LDB: TIME 62904.1 LOAD: AVG 0.29803 MAX 0.321122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62904.1 LOAD: AVG 0.29803 MAX 0.321122 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62904.1 LOAD: AVG 0.29803 MAX 0.314088 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62904.1 LDB: =============== DONE WITH MIGRATION ================ 62904.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48380000 WRITING COORDINATES TO RESTART FILE AT STEP 48380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48380000 -410.852 -224.861 7.86024 -224.861 -60.0087 109.242 7.86024 109.242 519.75 GPRESSURE: 48380000 -328.07 -185.526 8.45005 -164.435 27.1738 -80.7891 49.5559 88.7247 395.274 PRESSAVG: 48380000 -55.4392 -48.7504 5.60959 -48.7504 5.13725 -12.3385 5.60959 -12.3385 22.7 GPRESSAVG: 48380000 -54.1704 -51.1579 5.21356 -47.8622 5.7224 -13.6143 4.7822 -9.29781 21.8731 TIMING: 48380000 CPU: 62905.8, 0.00866347/step Wall: 62905.8, 0.00866347/step, 3.89856 hours remaining, 3852.328125 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: 48380000 1857.7086 10441.5000 6875.5625 82.4060 -67700.6017 -589.6443 0.0000 0.0000 22016.6232 -27016.4457 311.1280 -49033.0689 -26841.2655 311.2135 16.2964 31.4592 310955.2337 -9.2007 -8.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48380000 PRESSURE: 48380500 -165.346 258.904 -314.593 258.904 -57.3062 109.88 -314.593 109.88 500.489 GPRESSURE: 48380500 -243.838 318.21 -144.992 169.936 5.41634 28.732 -273.152 193.951 572.436 PRESSAVG: 48380500 -96.2194 -0.537064 9.92768 -0.537064 47.9058 56.1977 9.92768 56.1977 -1.38997 GPRESSAVG: 48380500 -96.1738 -0.557706 11.8194 -0.327208 47.1048 57.5695 10.1817 53.1906 -0.923843 TIMING: 48380500 CPU: 62910, 0.00844887/step Wall: 62910, 0.00844887/step, 3.80082 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48380500 1822.4179 10263.9921 6869.3871 78.5770 -67630.6354 -584.0345 0.0000 0.0000 22008.6357 -27171.6601 311.0151 -49180.2958 -26997.8767 311.4341 92.6122 111.3381 310561.6278 -16.5679 -16.6643 PRESSURE: 48381000 -30.7246 170.049 22.7725 170.049 118.543 -130.964 22.7725 -130.964 -46.1111 GPRESSURE: 48381000 -67.2789 -89.4753 -27.1959 312.386 227.869 -80.9462 -18.3731 -27.8223 -48.9719 PRESSAVG: 48381000 -61.8769 -47.6104 -42.9916 -47.6104 35.234 14.2528 -42.9916 14.2528 29.5905 GPRESSAVG: 48381000 -62.5247 -46.8669 -44.665 -46.8801 33.4655 13.8197 -40.2588 13.3473 29.7031 TIMING: 48381000 CPU: 62914.3, 0.00844222/step Wall: 62914.3, 0.00844222/step, 3.79665 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48381000 1908.3220 10353.0480 6822.5053 72.7146 -67702.5692 -676.0503 0.0000 0.0000 21914.0964 -27307.9332 309.6792 -49222.0296 -27134.6403 310.2725 13.9024 37.2060 310476.0418 0.9825 0.2146 LDB: ============= START OF LOAD BALANCING ============== 62917.4 LDB: ============== END OF LOAD BALANCING =============== 62917.4 LDB: =============== DONE WITH MIGRATION ================ 62917.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62917.7 LDB: Largest compute 137 load 0.038323 is 12.8% of average load 0.298754 LDB: Average compute 0.010282 is 3.4% of average load 0.298754 LDB: TIME 62917.7 LOAD: AVG 0.298754 MAX 0.324569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62917.7 LOAD: AVG 0.298754 MAX 0.324569 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62917.7 LOAD: AVG 0.298754 MAX 0.3151 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62917.7 LDB: =============== DONE WITH MIGRATION ================ 62917.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48381500 248.896 67.1134 81.0412 67.1134 495.923 -172.468 81.0412 -172.468 -63.6097 GPRESSURE: 48381500 301.294 -81.4436 -90.7026 37.8818 586.579 -325.338 152.867 -155.985 -210.612 PRESSAVG: 48381500 -48.5763 -30.573 34.3896 -30.573 27.688 -14.6346 34.3896 -14.6346 22.7494 GPRESSAVG: 48381500 -48.0175 -30.2132 33.6968 -30.4 24.7598 -15.5186 33.7754 -12.1442 22.0514 TIMING: 48381500 CPU: 62918.5, 0.00849667/step Wall: 62918.5, 0.00849667/step, 3.81996 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48381500 1831.3770 10351.5317 6792.4187 82.5700 -67737.5826 -616.2403 0.0000 0.0000 22097.4088 -27198.5167 312.2696 -49295.9255 -27030.3432 310.9613 227.0698 225.7537 311171.1929 0.6204 -0.4021 PRESSURE: 48382000 -720.325 -393.36 141.31 -393.36 28.8364 26.7456 141.31 26.7456 -91.4339 GPRESSURE: 48382000 -610.455 -244.892 206.429 -393.445 -118.537 -180.783 67.8238 -228.706 -25.3784 PRESSAVG: 48382000 -31.3016 29.4817 -19.7313 29.4817 -0.413334 18.2727 -19.7313 18.2727 18.8548 GPRESSAVG: 48382000 -32.424 29.3601 -18.0896 30.3783 0.254937 17.8325 -20.0328 17.2522 19.0742 TIMING: 48382000 CPU: 62922.7, 0.00842399/step Wall: 62922.7, 0.00842399/step, 3.78612 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48382000 1913.1708 10322.8699 6854.9468 81.4651 -67758.5395 -589.8760 0.0000 0.0000 22035.0387 -27140.9242 311.3883 -49175.9629 -26965.8455 309.7822 -260.9743 -251.4567 310798.6024 -4.2867 -4.3650 PRESSURE: 48382500 -621.487 -227.035 -193.961 -227.035 -667.771 -309.319 -193.961 -309.319 33.872 GPRESSURE: 48382500 -528.36 -208.868 -92.8463 -154.296 -598.713 -76.2876 -348.333 -138.851 -31.5916 PRESSAVG: 48382500 -35.9863 20.2678 -9.17497 20.2678 22.3099 -8.89505 -9.17497 -8.89505 -11.2323 GPRESSAVG: 48382500 -36.1545 21.1053 -11.7634 20.612 20.0738 -7.39079 -10.0833 -9.17491 -12.1351 TIMING: 48382500 CPU: 62926.9, 0.00843981/step Wall: 62926.9, 0.00843981/step, 3.79205 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48382500 1878.1059 10412.4872 6857.6039 82.1564 -67602.3103 -724.1144 0.0000 0.0000 21821.8633 -27274.2081 308.3758 -49096.0714 -27102.9653 310.2437 -418.4621 -386.2217 312276.1436 -8.3029 -9.4053 LDB: ============= START OF LOAD BALANCING ============== 62930.9 LDB: ============== END OF LOAD BALANCING =============== 62930.9 LDB: =============== DONE WITH MIGRATION ================ 62930.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62931.2 LDB: Largest compute 754 load 0.037959 is 12.8% of average load 0.297156 LDB: Average compute 0.010234 is 3.4% of average load 0.297156 LDB: TIME 62931.2 LOAD: AVG 0.297156 MAX 0.317942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62931.2 LOAD: AVG 0.297156 MAX 0.317942 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62931.2 LOAD: AVG 0.297156 MAX 0.313279 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62931.2 LDB: =============== DONE WITH MIGRATION ================ 62931.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48383000 -498.628 -321.131 117.47 -321.131 348.45 -224.733 117.47 -224.733 260.133 GPRESSURE: 48383000 -446.543 -202.381 217.896 3.75333 321.732 -189.015 100.627 -168.861 298.522 PRESSAVG: 48383000 -48.7295 43.8487 12.6812 43.8487 -24.7163 28.2964 12.6812 28.2964 -1.55535 GPRESSAVG: 48383000 -49.3505 43.1427 10.5939 41.6358 -27.3678 26.8017 14.093 26.9024 0.212805 TIMING: 48383000 CPU: 62931.2, 0.00846054/step Wall: 62931.2, 0.00846054/step, 3.80019 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48383000 1865.9145 10314.9261 6835.1847 82.8869 -67741.9900 -509.8161 0.0000 0.0000 21896.8903 -27256.0036 309.4360 -49152.8939 -27092.8449 309.6921 36.6515 57.9033 310009.3083 -25.0004 -25.5018 PRESSURE: 48383500 -191.179 493.13 259.788 493.13 758.482 192.17 259.788 192.17 173.001 GPRESSURE: 48383500 -252.203 308.635 283.313 459.938 834.45 362.26 209.154 -49.5467 203.758 PRESSAVG: 48383500 -23.5694 73.9814 38.0882 73.9814 59.6184 41.3172 38.0882 41.3172 -12.4986 GPRESSAVG: 48383500 -23.1396 74.7615 36.6025 71.4046 62.1111 40.1262 38.9631 42.9095 -12.6874 TIMING: 48383500 CPU: 62935.4, 0.00846/step Wall: 62935.4, 0.00846/step, 3.79878 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48383500 1897.9327 10260.4199 6878.3343 83.2523 -67520.0044 -676.9951 0.0000 0.0000 22052.3857 -27024.6746 311.6334 -49077.0603 -26848.3890 310.9589 246.7680 262.0018 311046.4354 7.8501 8.7614 PRESSURE: 48384000 -495.01 -163.034 246.813 -163.034 -456.589 281.948 246.813 281.948 -63.3141 GPRESSURE: 48384000 -552.842 45.9669 260.322 -126.338 -301.082 349.859 224.892 140.829 -66.4019 PRESSAVG: 48384000 7.95427 -9.95671 5.42666 -9.95671 10.8533 22.6328 5.42666 22.6328 -4.69363 GPRESSAVG: 48384000 7.37249 -9.88427 5.96701 -8.88492 10.4229 21.5397 7.32602 22.8972 -4.05608 TIMING: 48384000 CPU: 62939.6, 0.00843526/step Wall: 62939.6, 0.00843525/step, 3.78649 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48384000 1851.9669 10558.3586 6802.5258 78.0001 -67636.9063 -841.3890 0.0000 0.0000 21850.0647 -27337.3790 308.7743 -49187.4437 -27168.1097 309.6171 -338.3044 -306.7750 311003.4090 4.7046 4.5798 LDB: ============= START OF LOAD BALANCING ============== 62944.4 LDB: ============== END OF LOAD BALANCING =============== 62944.4 LDB: =============== DONE WITH MIGRATION ================ 62944.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62944.7 LDB: Largest compute 3200 load 0.040842 is 13.8% of average load 0.296710 LDB: Average compute 0.010209 is 3.4% of average load 0.296710 LDB: TIME 62944.7 LOAD: AVG 0.29671 MAX 0.321592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62944.7 LOAD: AVG 0.29671 MAX 0.321592 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62944.7 LOAD: AVG 0.29671 MAX 0.312676 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62944.7 LDB: =============== DONE WITH MIGRATION ================ 62944.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48384500 -458.679 370.787 125.219 370.787 -404.524 67.608 125.219 67.608 -78.4875 GPRESSURE: 48384500 -265.655 304.279 119.801 362.63 -491.786 -79.7152 145.355 169.23 -159.654 PRESSAVG: 48384500 -54.5772 -29.9237 -8.79549 -29.9237 -21.3667 23.3408 -8.79549 23.3408 -16.3092 GPRESSAVG: 48384500 -55.4247 -27.4329 -10.0911 -29.9899 -21.7279 24.534 -8.70138 22.3956 -15.4508 TIMING: 48384500 CPU: 62943.9, 0.00845146/step Wall: 62943.9, 0.00845146/step, 3.79259 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48384500 1906.6212 10312.1629 6864.4779 76.5622 -67625.7265 -767.2287 0.0000 0.0000 21894.6783 -27338.4526 309.4048 -49233.1309 -27168.4591 309.9728 -313.8967 -305.6982 310921.6116 -30.7510 -30.8678 WRITING COORDINATES TO DCD FILE AT STEP 48385000 WRITING COORDINATES TO RESTART FILE AT STEP 48385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48385000 -405.881 -17.2293 160.845 -17.2293 223.294 60.2378 160.845 60.2378 -73.8935 GPRESSURE: 48385000 -71.7237 -68.9292 161.293 -299.674 94.7992 -161.809 128.685 149.989 -240.075 PRESSAVG: 48385000 69.5851 16.1935 21.927 16.1935 -33.9965 -19.1135 21.927 -19.1135 -2.39256 GPRESSAVG: 48385000 70.313 15.5667 21.5602 18.1467 -35.525 -18.1606 21.7977 -19.1315 -2.22487 TIMING: 48385000 CPU: 62948.1, 0.00853205/step Wall: 62948.1, 0.00853205/step, 3.82757 hours remaining, 3852.328125 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: 48385000 1882.8662 10311.5113 6832.7823 84.1333 -67640.0516 -564.7638 0.0000 0.0000 21912.3737 -27181.1487 309.6548 -49093.5224 -27008.6740 309.8701 -85.4933 -72.3331 310832.5821 11.0653 10.8544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48385000 PRESSURE: 48385500 -23.8284 91.9585 168.771 91.9585 201.209 -24.7799 168.771 -24.7799 -486.696 GPRESSURE: 48385500 -16.7788 191.107 238.244 209.8 120.851 37.0578 255.223 -289.132 -346.682 PRESSAVG: 48385500 41.8059 47.8863 -54.1938 47.8863 -42.0989 9.14468 -54.1938 9.14468 1.06238 GPRESSAVG: 48385500 41.6602 48.355 -54.0559 45.9006 -41.1085 6.13839 -55.1827 9.19656 -0.695694 TIMING: 48385500 CPU: 62952.4, 0.0084821/step Wall: 62952.4, 0.0084821/step, 3.80399 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48385500 1895.9143 10356.3943 6862.1553 92.9605 -67674.9748 -746.3474 0.0000 0.0000 21795.8743 -27418.0235 308.0085 -49213.8978 -27257.1663 310.6087 -103.1051 -80.8701 310155.1393 0.2565 -0.0480 LDB: ============= START OF LOAD BALANCING ============== 62958 LDB: ============== END OF LOAD BALANCING =============== 62958 LDB: =============== DONE WITH MIGRATION ================ 62958 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62958.3 LDB: Largest compute 754 load 0.043208 is 14.5% of average load 0.298625 LDB: Average compute 0.010233 is 3.4% of average load 0.298625 LDB: TIME 62958.3 LOAD: AVG 0.298625 MAX 0.31797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62958.3 LOAD: AVG 0.298625 MAX 0.31797 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62958.3 LOAD: AVG 0.298625 MAX 0.314973 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62958.3 LDB: =============== DONE WITH MIGRATION ================ 62958.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48386000 -385.489 133.889 -196.446 133.889 230.558 73.4367 -196.446 73.4367 206.971 GPRESSURE: 48386000 -480.162 370.043 -100.738 -37.182 337.382 -46.5392 -288.842 164.39 252.426 PRESSAVG: 48386000 -48.5081 40.5772 -44.3581 40.5772 -36.6527 16.2232 -44.3581 16.2232 11.8959 GPRESSAVG: 48386000 -47.6274 43.0071 -45.5781 38.4516 -36.355 17.5342 -44.8905 16.196 11.9053 TIMING: 48386000 CPU: 62956.6, 0.00849334/step Wall: 62956.6, 0.00849334/step, 3.80785 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48386000 1846.7644 10270.9612 6772.0301 90.5501 -67675.2477 -705.7002 0.0000 0.0000 21806.3246 -27594.3174 308.1562 -49400.6420 -27421.1676 308.5885 17.3469 36.5489 310459.8784 -24.4216 -24.0257 PRESSURE: 48386500 -237.254 364.472 141.261 364.472 -335.776 80.9213 141.261 80.9213 -76.3819 GPRESSURE: 48386500 -132.87 449.193 63.4205 178.925 -317.353 -41.5623 19.7733 43.8568 -124.744 PRESSAVG: 48386500 -65.8637 42.3842 51.495 42.3842 32.9471 27.4109 51.495 27.4109 16.6742 GPRESSAVG: 48386500 -67.3995 40.7242 52.2908 44.31 34.9457 25.5132 50.8466 26.2154 16.4285 TIMING: 48386500 CPU: 62960.8, 0.00843136/step Wall: 62960.8, 0.00843136/step, 3.77889 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48386500 1838.8198 10365.0658 6796.1397 91.2429 -67684.5223 -713.5029 0.0000 0.0000 21792.8367 -27513.9202 307.9656 -49306.7569 -27353.5573 309.1412 -216.4705 -191.6558 310340.4343 -5.4141 -5.3418 PRESSURE: 48387000 378.89 -31.4126 -120.807 -31.4126 287.324 -227.193 -120.807 -227.193 713.223 GPRESSURE: 48387000 228.188 -62.7783 -272.583 175.558 283.536 -334.638 8.39564 -347.069 891.94 PRESSAVG: 48387000 -107.304 71.6804 31.2437 71.6804 73.3335 -77.7286 31.2437 -77.7286 -14.368 GPRESSAVG: 48387000 -107.836 72.2189 31.4628 70.8113 74.4616 -78.9677 31.7892 -80.3808 -15.1387 TIMING: 48387000 CPU: 62965, 0.00840416/step Wall: 62965, 0.00840416/step, 3.76553 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48387000 1833.9282 10377.4855 6804.5724 90.1490 -68036.2799 -542.3191 0.0000 0.0000 21869.5395 -27602.9243 309.0495 -49472.4638 -27436.3665 309.0200 459.8124 467.8880 310089.6081 -16.1128 -16.1711 PRESSURE: 48387500 416.814 292.179 249.755 292.179 -285.3 -13.7619 249.755 -13.7619 801.967 GPRESSURE: 48387500 476.539 378.036 198.469 163.535 -313.615 22.5158 175.572 82.1296 753.56 PRESSAVG: 48387500 13.2275 51.103 56.9575 51.103 7.31113 6.64246 56.9575 6.64246 -21.8612 GPRESSAVG: 48387500 14.9643 51.8394 57.105 51.2966 4.7233 5.00221 53.5423 6.3644 -20.6396 TIMING: 48387500 CPU: 62969.2, 0.00840962/step Wall: 62969.2, 0.00840962/step, 3.76681 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48387500 1843.1534 10209.7040 6799.5102 93.3638 -67783.8640 -659.4042 0.0000 0.0000 21735.7605 -27761.7762 307.1590 -49497.5367 -27581.6314 308.0302 311.1604 305.4946 310902.7989 -0.4408 -0.3173 LDB: ============= START OF LOAD BALANCING ============== 62971.5 LDB: ============== END OF LOAD BALANCING =============== 62971.5 LDB: =============== DONE WITH MIGRATION ================ 62971.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62971.8 LDB: Largest compute 952 load 0.040861 is 13.7% of average load 0.298348 LDB: Average compute 0.010257 is 3.4% of average load 0.298348 LDB: TIME 62971.8 LOAD: AVG 0.298348 MAX 0.323556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62971.8 LOAD: AVG 0.298348 MAX 0.323556 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62971.8 LOAD: AVG 0.298348 MAX 0.314502 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62971.8 LDB: =============== DONE WITH MIGRATION ================ 62971.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48388000 -246.194 94.2997 437.976 94.2997 -409.504 -24.0149 437.976 -24.0149 -462.128 GPRESSURE: 48388000 -101.687 -60.1063 461.067 250.039 -435.32 -25.1451 283.548 172.793 -439.21 PRESSAVG: 48388000 -42.2321 111.305 94.8135 111.305 33.8411 41.25 94.8135 41.25 6.63261 GPRESSAVG: 48388000 -41.9144 112.089 99.5074 111.992 33.7844 40.3427 94.6514 40.8588 5.097 TIMING: 48388000 CPU: 62973.5, 0.00848327/step Wall: 62973.5, 0.00848327/step, 3.79862 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48388000 1876.9155 10202.8062 6808.0364 76.2325 -67971.4046 -579.5232 0.0000 0.0000 21790.7297 -27796.2075 307.9358 -49586.9372 -27618.4623 308.0851 -372.6084 -325.4055 309538.3492 -0.5861 -1.0110 PRESSURE: 48388500 -733.044 128.683 78.974 128.683 23.4543 -55.9656 78.974 -55.9656 -80.5963 GPRESSURE: 48388500 -623.339 299.955 -72.0214 220.148 23.3891 131.664 93.0413 -207.409 -97.0623 PRESSAVG: 48388500 3.99963 53.5432 29.2226 53.5432 -2.24479 -45.1503 29.2226 -45.1503 10.7433 GPRESSAVG: 48388500 3.71335 52.6426 27.8035 53.3221 -2.90602 -43.6114 29.5615 -46.4851 9.43202 TIMING: 48388500 CPU: 62977.7, 0.00848691/step Wall: 62977.7, 0.00848691/step, 3.79907 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48388500 1950.8447 10383.1981 6770.7990 86.0218 -67442.2866 -781.7157 0.0000 0.0000 21964.8548 -27068.2839 310.3965 -49033.1387 -26890.3532 309.0612 -263.3954 -232.3374 309719.0021 4.1660 3.4131 PRESSURE: 48389000 55.9905 266.282 38.4567 266.282 -199.986 -142.773 38.4567 -142.773 -38.7519 GPRESSURE: 48389000 75.2903 -25.8407 97.3406 337.069 -330.645 -73.5956 143.335 163.124 78.1436 PRESSAVG: 48389000 -62.1335 11.5038 8.20898 11.5038 -22.0515 -14.6236 8.20898 -14.6236 16.7254 GPRESSAVG: 48389000 -60.7622 11.0531 8.33909 10.3382 -22.4056 -14.6312 7.1106 -12.9219 18.605 TIMING: 48389000 CPU: 62981.9, 0.00846395/step Wall: 62981.9, 0.00846395/step, 3.78762 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48389000 1840.3037 10174.4939 6765.8450 77.7592 -67960.8115 -473.2618 0.0000 0.0000 21821.0661 -27754.6053 308.3645 -49575.6714 -27574.2504 309.8163 -60.9158 -59.0702 310422.2067 -22.4865 -21.5210 LDB: ============= START OF LOAD BALANCING ============== 62985 LDB: ============== END OF LOAD BALANCING =============== 62985 LDB: =============== DONE WITH MIGRATION ================ 62985 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62985.4 LDB: Largest compute 754 load 0.039895 is 13.4% of average load 0.297375 LDB: Average compute 0.010238 is 3.4% of average load 0.297375 LDB: TIME 62985.4 LOAD: AVG 0.297375 MAX 0.325924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62985.4 LOAD: AVG 0.297375 MAX 0.325924 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62985.4 LOAD: AVG 0.297375 MAX 0.313145 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62985.4 LDB: =============== DONE WITH MIGRATION ================ 62985.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48389500 -692.975 -302.908 39.6273 -302.908 -412.768 8.13424 39.6273 8.13424 -137.919 GPRESSURE: 48389500 -627.531 -408.38 -64.1655 -216.717 -407.283 100.774 72.35 94.5162 -176.13 PRESSAVG: 48389500 16.3883 40.1127 -30.3496 40.1127 12.2775 -5.46979 -30.3496 -5.46979 18.1748 GPRESSAVG: 48389500 13.7075 41.9681 -30.8351 39.3646 14.0987 -3.44554 -29.6692 -8.68532 16.9656 TIMING: 48389500 CPU: 62986.2, 0.00848879/step Wall: 62986.2, 0.00848879/step, 3.79755 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48389500 1892.0865 10279.7527 6776.5594 90.3941 -67943.1650 -647.5642 0.0000 0.0000 21767.3903 -27784.5461 307.6060 -49551.9365 -27612.8201 308.4075 -414.5543 -403.6481 309940.0682 15.6136 14.9239 WRITING COORDINATES TO DCD FILE AT STEP 48390000 WRITING COORDINATES TO RESTART FILE AT STEP 48390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48390000 -255.052 -547.544 151.107 -547.544 -224.658 -219.21 151.107 -219.21 -44.4794 GPRESSURE: 48390000 -91.2122 -592.596 149.138 -321.482 -191.437 -167.562 238.054 -165.947 -135.128 PRESSAVG: 48390000 48.1147 -21.5837 8.26067 -21.5837 -40.8559 18.7639 8.26067 18.7639 7.77626 GPRESSAVG: 48390000 47.8932 -22.6821 6.30948 -19.464 -40.9629 20.3443 7.186 18.441 7.70205 TIMING: 48390000 CPU: 62990.4, 0.00840641/step Wall: 62990.4, 0.00840641/step, 3.75953 hours remaining, 3852.328125 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: 48390000 1854.5577 10290.2882 6807.1143 74.6847 -67697.9289 -684.5755 0.0000 0.0000 21978.7528 -27377.1068 310.5929 -49355.8596 -27202.1621 308.9923 -174.7298 -139.2590 310697.0963 5.0117 4.8774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48390000 PRESSURE: 48390500 336.885 -429.439 230.264 -429.439 310.205 -20.7215 230.264 -20.7215 -401.602 GPRESSURE: 48390500 284.035 -236.858 165.035 -419.528 238.026 18.4959 321.417 28.7014 -315.912 PRESSAVG: 48390500 10.6803 101.474 -35.325 101.474 -37.8051 5.85117 -35.325 5.85117 10.6566 GPRESSAVG: 48390500 8.22271 101.015 -32.8122 101.184 -38.523 5.77936 -37.1077 5.58472 11.4728 TIMING: 48390500 CPU: 62994.6, 0.00838244/step Wall: 62994.6, 0.00838244/step, 3.74765 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48390500 1863.8847 10373.6278 6840.0284 77.1312 -67651.8719 -706.1892 0.0000 0.0000 22118.0186 -27085.3705 312.5609 -49203.3891 -26914.7693 310.3305 81.8295 68.7162 311485.6280 -5.4894 -6.2758 LDB: ============= START OF LOAD BALANCING ============== 62998.5 LDB: ============== END OF LOAD BALANCING =============== 62998.5 LDB: =============== DONE WITH MIGRATION ================ 62998.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62998.8 LDB: Largest compute 2954 load 0.038330 is 12.9% of average load 0.296365 LDB: Average compute 0.010201 is 3.4% of average load 0.296365 LDB: TIME 62998.8 LOAD: AVG 0.296365 MAX 0.316396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 62998.8 LOAD: AVG 0.296365 MAX 0.316396 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 62998.8 LOAD: AVG 0.296365 MAX 0.312584 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 62998.8 LDB: =============== DONE WITH MIGRATION ================ 62998.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48391000 -178.068 -42.7046 -62.0532 -42.7046 103.45 -161.501 -62.0532 -161.501 106.327 GPRESSURE: 48391000 -165.236 -89.2175 -100.635 91.8655 128.105 -176.077 -62.5444 305.86 101.066 PRESSAVG: 48391000 46.9806 19.2922 -36.7742 19.2922 -8.90777 18.7187 -36.7742 18.7187 11.5569 GPRESSAVG: 48391000 47.0841 18.652 -36.2225 19.2702 -7.73561 22.5867 -35.3835 19.5842 12.3785 TIMING: 48391000 CPU: 62998.8, 0.00839628/step Wall: 62998.8, 0.00839628/step, 3.75267 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48391000 1899.5333 10393.1735 6830.2421 82.4817 -67912.6734 -502.0807 0.0000 0.0000 21875.2166 -27334.1068 309.1297 -49209.3234 -27163.8346 311.0684 10.5697 21.3116 311955.5116 16.5433 17.2423 PRESSURE: 48391500 160.53 -153.164 42.7922 -153.164 446.403 -92.8922 42.7922 -92.8922 -121.618 GPRESSURE: 48391500 171.468 40.2852 -29.9146 -100.205 446.202 -14.0868 -166.517 -106.151 -134.621 PRESSAVG: 48391500 52.1517 29.7489 -55.1627 29.7489 33.4783 84.9984 -55.1627 84.9984 15.9836 GPRESSAVG: 48391500 52.2412 30.7888 -54.3653 30.2319 32.3302 84.7955 -53.8443 85.4132 15.2418 TIMING: 48391500 CPU: 63003, 0.00838395/step Wall: 63003, 0.00838395/step, 3.746 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48391500 1824.3601 10346.3041 6888.7496 86.1507 -67627.6160 -648.0644 0.0000 0.0000 21913.2248 -27216.8911 309.6668 -49130.1159 -27045.5355 310.6243 161.7718 161.0165 310363.5261 33.8712 33.2711 PRESSURE: 48392000 -353.889 359.317 -48.2006 359.317 -181.022 -410.314 -48.2006 -410.314 -1323.25 GPRESSURE: 48392000 -437.244 280.411 66.7313 369.236 -187.149 -329.382 -150.911 -135.932 -1202.67 PRESSAVG: 48392000 20.426 70.8572 -18.9302 70.8572 -21.8531 20.7609 -18.9302 20.7609 -3.04243 GPRESSAVG: 48392000 22.1996 70.0832 -19.4756 72.1037 -20.627 21.4981 -20.3206 21.0986 -3.17493 TIMING: 48392000 CPU: 63007.2, 0.00839416/step Wall: 63007.2, 0.00839416/step, 3.74939 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48392000 1856.3909 10492.8270 6706.7101 82.1431 -67338.3969 -855.6240 0.0000 0.0000 21990.0370 -27065.9129 310.7523 -49055.9498 -26899.7805 309.9942 -619.3863 -609.0213 312310.2284 -1.4898 -0.5341 LDB: ============= START OF LOAD BALANCING ============== 63011.9 LDB: ============== END OF LOAD BALANCING =============== 63011.9 LDB: =============== DONE WITH MIGRATION ================ 63011.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63012.3 LDB: Largest compute 754 load 0.041334 is 13.9% of average load 0.298071 LDB: Average compute 0.010235 is 3.4% of average load 0.298071 LDB: TIME 63012.3 LOAD: AVG 0.298071 MAX 0.322392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63012.3 LOAD: AVG 0.298071 MAX 0.322392 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63012.3 LOAD: AVG 0.298071 MAX 0.31412 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63012.3 LDB: =============== DONE WITH MIGRATION ================ 63012.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48392500 -266.985 85.036 255.77 85.036 -400.636 -209.165 255.77 -209.165 -1525.87 GPRESSURE: 48392500 -301.804 -128.816 192.507 301.053 -296.798 -193.043 188.974 -409.997 -1562.79 PRESSAVG: 48392500 -38.7692 26.8237 16.4328 26.8237 71.5871 17.5326 16.4328 17.5326 7.0925 GPRESSAVG: 48392500 -38.7125 26.7246 15.0905 27.8698 72.6822 16.85 16.3458 14.865 6.72505 TIMING: 48392500 CPU: 63011.4, 0.00844278/step Wall: 63011.4, 0.00844278/step, 3.76994 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48392500 1913.1369 10353.8614 6797.2987 74.3784 -67853.6875 -590.2750 0.0000 0.0000 21877.8189 -27427.4681 309.1665 -49305.2870 -27252.3348 310.4743 -731.1628 -720.4636 310927.8707 13.3035 13.5649 PRESSURE: 48393000 46.1584 -17.1211 -76.3125 -17.1211 -90.6301 144.042 -76.3125 144.042 -464.074 GPRESSURE: 48393000 -32.5292 47.4993 -39.1778 82.3247 -90.0952 123.656 135.961 146.667 -365.184 PRESSAVG: 48393000 14.447 132.647 -26.8632 132.647 -39.7296 3.44115 -26.8632 3.44115 2.86064 GPRESSAVG: 48393000 13.8259 131.054 -25.4792 133.288 -40.9025 4.00327 -26.3235 1.50005 5.24848 TIMING: 48393000 CPU: 63015.6, 0.0083825/step Wall: 63015.6, 0.0083825/step, 3.74185 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48393000 1834.4540 10315.5270 6818.4967 78.0132 -67567.3019 -737.5700 0.0000 0.0000 21894.5434 -27363.8376 309.4028 -49258.3810 -27190.1143 309.8521 -169.5153 -162.6028 312343.4294 -7.4740 -7.2761 PRESSURE: 48393500 -96.4671 468.248 -269.815 468.248 -380.686 133.875 -269.815 133.875 146.927 GPRESSURE: 48393500 -181.532 269.382 -214.55 486.891 -367.966 173.896 -584.392 -7.16956 279.054 PRESSAVG: 48393500 50.7442 -8.74341 -56.2394 -8.74341 20.5974 -40.6045 -56.2394 -40.6045 -1.69927 GPRESSAVG: 48393500 51.7658 -9.64832 -58.3491 -7.23218 21.003 -40.7218 -56.5094 -39.6345 -2.06127 TIMING: 48393500 CPU: 63019.8, 0.00838868/step Wall: 63019.8, 0.00838868/step, 3.74345 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48393500 1850.7067 10341.4657 6838.3050 85.8381 -67598.4489 -676.0892 0.0000 0.0000 21774.5449 -27383.6777 307.7071 -49158.2226 -27222.8436 309.9449 -110.0755 -90.1480 310238.4139 23.2141 23.5692 LDB: ============= START OF LOAD BALANCING ============== 63025.4 LDB: ============== END OF LOAD BALANCING =============== 63025.4 LDB: =============== DONE WITH MIGRATION ================ 63025.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63025.7 LDB: Largest compute 754 load 0.037578 is 12.6% of average load 0.297558 LDB: Average compute 0.010224 is 3.4% of average load 0.297558 LDB: TIME 63025.7 LOAD: AVG 0.297558 MAX 0.321788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63025.7 LOAD: AVG 0.297558 MAX 0.321788 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63025.7 LOAD: AVG 0.297558 MAX 0.313389 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63025.7 LDB: =============== DONE WITH MIGRATION ================ 63025.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48394000 -266.225 -61.7199 241.161 -61.7199 -244.139 -694.519 241.161 -694.519 -538.739 GPRESSURE: 48394000 -138.71 36.2986 123.908 -68.4979 -334.186 -380.863 229.427 -821.524 -480.043 PRESSAVG: 48394000 -1.64728 -39.067 -74.0093 -39.067 25.8439 -94.5308 -74.0093 -94.5308 -3.64802 GPRESSAVG: 48394000 -1.95975 -38.9871 -75.4948 -40.6715 27.2454 -94.0585 -73.1869 -95.4272 -3.61006 TIMING: 48394000 CPU: 63024, 0.00846158/step Wall: 63024, 0.00846158/step, 3.7748 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48394000 1858.0578 10361.5258 6801.9254 97.0666 -67822.2769 -557.0656 0.0000 0.0000 21923.7596 -27337.0074 309.8157 -49260.7670 -27163.4171 310.1766 -349.7008 -317.6462 310545.2203 6.8495 7.2252 PRESSURE: 48394500 121.38 41.3608 -1010.87 41.3608 -218.486 141.873 -1010.87 141.873 265.688 GPRESSURE: 48394500 185.252 -213.694 -976.608 189.94 -297.538 187.915 -633.746 60.9128 328.012 PRESSAVG: 48394500 -11.1582 -38.5375 -48.3462 -38.5375 23.4718 29.7087 -48.3462 29.7087 -18.0975 GPRESSAVG: 48394500 -11.736 -38.7043 -47.5173 -41.3193 20.3474 29.3621 -48.0615 30.7226 -18.9167 TIMING: 48394500 CPU: 63028.2, 0.00840486/step Wall: 63028.2, 0.00840486/step, 3.74834 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48394500 1898.5222 10364.5637 6837.3297 87.6015 -67926.7888 -698.3731 0.0000 0.0000 21795.4123 -27641.7325 308.0020 -49437.1448 -27476.0057 309.8531 56.1941 71.9086 310173.3908 -1.9280 -3.4351 WRITING COORDINATES TO DCD FILE AT STEP 48395000 WRITING COORDINATES TO RESTART FILE AT STEP 48395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48395000 292.925 -122.237 -197.243 -122.237 -202.031 -157.877 -197.243 -157.877 -106.174 GPRESSURE: 48395000 378.816 -224.44 -135.577 121.908 -175.595 -68.5077 -51.5815 -298.763 -151.455 PRESSAVG: 48395000 -83.0447 -20.863 -49.9722 -20.863 -17.3385 -31.602 -49.9722 -31.602 9.41496 GPRESSAVG: 48395000 -82.2557 -19.9166 -48.9136 -20.8603 -16.9127 -32.3463 -49.1811 -31.7813 10.0585 TIMING: 48395000 CPU: 63032.4, 0.00843649/step Wall: 63032.4, 0.00843649/step, 3.76127 hours remaining, 3852.328125 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: 48395000 1876.9956 10310.0481 6813.7448 78.1593 -67924.7146 -694.5485 0.0000 0.0000 21863.2230 -27677.0923 308.9602 -49540.3153 -27514.8409 308.3740 -5.0935 17.2555 309823.5156 -30.3228 -29.7033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48395000 PRESSURE: 48395500 194.038 161.979 -270.945 161.979 -649.231 9.13636 -270.945 9.13636 1039.29 GPRESSURE: 48395500 200.191 243.447 -293.714 83.0283 -485.447 -16.0532 -246.095 58.6155 937.527 PRESSAVG: 48395500 5.39645 -6.57843 -19.7361 -6.57843 6.1003 -6.94823 -19.7361 -6.94823 -0.359698 GPRESSAVG: 48395500 6.29488 -6.60554 -18.4048 -4.54555 6.09242 -6.7184 -19.3124 -7.17492 0.236571 TIMING: 48395500 CPU: 63036.7, 0.00844795/step Wall: 63036.7, 0.00844795/step, 3.7652 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48395500 1853.0758 10392.5853 6800.5847 88.8603 -68064.0393 -543.3524 0.0000 0.0000 21911.3502 -27560.9355 309.6404 -49472.2857 -27384.5920 308.4056 194.6992 217.4237 310767.0754 3.7124 4.2080 LDB: ============= START OF LOAD BALANCING ============== 63038.9 LDB: ============== END OF LOAD BALANCING =============== 63038.9 LDB: =============== DONE WITH MIGRATION ================ 63038.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63039.2 LDB: Largest compute 952 load 0.040709 is 13.7% of average load 0.298168 LDB: Average compute 0.010231 is 3.4% of average load 0.298168 LDB: TIME 63039.2 LOAD: AVG 0.298168 MAX 0.325532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63039.2 LOAD: AVG 0.298168 MAX 0.325532 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63039.2 LOAD: AVG 0.298168 MAX 0.314475 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63039.2 LDB: =============== DONE WITH MIGRATION ================ 63039.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48396000 -274.406 9.30056 39.3833 9.30056 59.9098 -226.563 39.3833 -226.563 13.6079 GPRESSURE: 48396000 27.6388 -49.3863 -55.3032 30.6452 -32.5402 -237.334 -0.59622 -184.976 -125.051 PRESSAVG: 48396000 32.5608 -16.1017 -37.1049 -16.1017 6.79791 -8.01014 -37.1049 -8.01014 1.17773 GPRESSAVG: 48396000 31.8555 -16.3331 -36.8472 -18.4337 6.03579 -8.8495 -38.1197 -9.49052 1.79675 TIMING: 48396000 CPU: 63040.9, 0.00846689/step Wall: 63040.9, 0.00846689/step, 3.77247 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48396000 1863.2989 10400.0580 6814.0750 78.8567 -67613.6549 -834.8730 0.0000 0.0000 22059.0647 -27233.1744 311.7278 -49292.2392 -27055.7312 310.3479 -66.9628 -43.3174 310164.0664 13.5122 13.2294 PRESSURE: 48396500 -304.458 396.497 145.302 396.497 -349.794 19.2248 145.302 19.2248 272.126 GPRESSURE: 48396500 -398.209 82.8686 152.785 436.946 -356.194 -72.7085 166.672 -0.676087 398.543 PRESSAVG: 48396500 -46.3372 13.6284 -85.9846 13.6284 -2.36084 0.68717 -85.9846 0.68717 -8.48239 GPRESSAVG: 48396500 -47.949 16.1909 -85.8512 13.9755 -1.49467 0.38991 -86.36 -0.220751 -7.29062 TIMING: 48396500 CPU: 63045.1, 0.00841062/step Wall: 63045.1, 0.00841062/step, 3.74623 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48396500 1871.1586 10128.0854 6808.2095 78.3295 -67722.8610 -559.0263 0.0000 0.0000 21869.1509 -27526.9534 309.0440 -49396.1043 -27351.2553 309.8707 -127.3753 -118.6199 312633.4894 -19.0601 -18.9114 PRESSURE: 48397000 31.5646 -121.379 191.024 -121.379 537.232 -106.085 191.024 -106.085 344.885 GPRESSURE: 48397000 85.0408 -16.7417 7.2106 -145.678 538.938 210.442 118.327 86.8538 343.838 PRESSAVG: 48397000 -6.67678 61.2863 2.06687 61.2863 39.2109 31.5333 2.06687 31.5333 19.8089 GPRESSAVG: 48397000 -5.9958 63.8819 2.28725 61.503 38.7898 31.5693 1.11556 35.3002 19.0248 TIMING: 48397000 CPU: 63049.3, 0.00839057/step Wall: 63049.3, 0.00839057/step, 3.73613 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48397000 1901.2600 10379.5479 6873.0635 75.4206 -67749.0533 -596.8672 0.0000 0.0000 21890.2588 -27226.3698 309.3423 -49116.6286 -27060.0318 310.0752 304.5607 322.6056 309879.1695 17.4477 17.2729 LDB: ============= START OF LOAD BALANCING ============== 63052.4 LDB: ============== END OF LOAD BALANCING =============== 63052.4 LDB: =============== DONE WITH MIGRATION ================ 63052.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63052.7 LDB: Largest compute 952 load 0.038989 is 13.1% of average load 0.297426 LDB: Average compute 0.010239 is 3.4% of average load 0.297426 LDB: TIME 63052.7 LOAD: AVG 0.297426 MAX 0.317202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63052.7 LOAD: AVG 0.297426 MAX 0.317202 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63052.7 LOAD: AVG 0.297426 MAX 0.313688 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63052.7 LDB: =============== DONE WITH MIGRATION ================ 63052.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48397500 619.11 -114.092 -451.426 -114.092 94.1905 -6.12504 -451.426 -6.12504 -373.735 GPRESSURE: 48397500 504.629 -117.006 -499.049 80.5353 162.354 -82.3366 -516.392 56.5571 -190.617 PRESSAVG: 48397500 28.7572 38.9739 -0.925005 38.9739 13.4491 -52.5139 -0.925005 -52.5139 -19.1696 GPRESSAVG: 48397500 27.1489 38.8297 0.387428 38.1011 14.297 -54.4943 -1.86514 -52.3407 -19.7004 TIMING: 48397500 CPU: 63053.5, 0.00839116/step Wall: 63053.5, 0.00839116/step, 3.73523 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48397500 1887.9467 10394.9393 6758.4600 73.7039 -67873.7158 -561.6901 0.0000 0.0000 22048.3011 -27272.0549 311.5757 -49320.3560 -27096.7949 310.0649 113.1887 158.7886 310993.1236 7.6789 7.2485 PRESSURE: 48398000 -69.885 268.021 -160.254 268.021 -504.468 23.2742 -160.254 23.2742 817.699 GPRESSURE: 48398000 -123.023 336.473 -150.237 210.637 -375.381 -14.857 -175.674 -228.554 841.503 PRESSAVG: 48398000 -55.6665 -6.29904 -7.12918 -6.29904 -0.659084 16.4628 -7.12918 16.4628 -3.16562 GPRESSAVG: 48398000 -54.9029 -6.2275 -6.47777 -5.38271 -1.64071 15.7216 -6.34773 15.5346 -4.27793 TIMING: 48398000 CPU: 63057.7, 0.00836936/step Wall: 63057.7, 0.00836936/step, 3.72436 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48398000 1861.8695 10383.0427 6807.3576 77.5463 -67675.8518 -700.4532 0.0000 0.0000 22073.2232 -27173.2657 311.9279 -49246.4889 -26992.0343 310.6072 81.1152 114.3664 310780.2117 -19.8304 -20.2739 PRESSURE: 48398500 -264.341 63.4541 -217.715 63.4541 -237.415 -47.5778 -217.715 -47.5778 -445.705 GPRESSURE: 48398500 -291.664 -103.658 -242.659 -244.872 -243.269 -65.565 -34.6104 50.1297 -363.106 PRESSAVG: 48398500 24.5314 -12.0934 -0.0489986 -12.0934 -4.57528 12.6391 -0.0489985 12.6391 -3.48141 GPRESSAVG: 48398500 25.9438 -15.5189 -0.603603 -12.2201 -5.55734 14.2263 0.0975717 13.3584 -2.10817 TIMING: 48398500 CPU: 63061.9, 0.00838383/step Wall: 63061.9, 0.00838383/step, 3.72964 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48398500 1812.6152 10309.3425 6852.1210 92.4971 -67518.2578 -738.9330 0.0000 0.0000 21936.8943 -27253.7207 310.0013 -49190.6150 -27078.0443 310.4306 -315.8204 -299.3460 310859.0129 5.4916 6.0928 LDB: ============= START OF LOAD BALANCING ============== 63065.8 LDB: ============== END OF LOAD BALANCING =============== 63065.8 LDB: =============== DONE WITH MIGRATION ================ 63065.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63066.1 LDB: Largest compute 754 load 0.040169 is 13.5% of average load 0.296901 LDB: Average compute 0.010230 is 3.4% of average load 0.296901 LDB: TIME 63066.1 LOAD: AVG 0.296901 MAX 0.321468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63066.1 LOAD: AVG 0.296901 MAX 0.321468 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63066.1 LOAD: AVG 0.296901 MAX 0.312524 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63066.1 LDB: =============== DONE WITH MIGRATION ================ 63066.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48399000 -451.069 181.65 -508.958 181.65 -66.0192 -67.4431 -508.958 -67.4431 -51.6967 GPRESSURE: 48399000 -475.842 275.157 -350.096 89.1389 31.1229 -28.6159 -373.014 -33.5883 -121.294 PRESSAVG: 48399000 2.07946 15.6942 31.6413 15.6942 -16.7127 46.9687 31.6413 46.9687 16.2544 GPRESSAVG: 48399000 1.05898 17.5463 33.1337 15.6629 -15.1827 47.0906 30.6445 47.2028 15.825 TIMING: 48399000 CPU: 63066.1, 0.00841509/step Wall: 63066.1, 0.00841509/step, 3.74238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48399000 1869.8141 10349.6615 6855.7526 80.3434 -67752.9809 -552.0370 0.0000 0.0000 21953.2577 -27196.1886 310.2326 -49149.4463 -27030.4843 309.7644 -189.5950 -188.6712 311730.2499 0.5404 0.5671 PRESSURE: 48399500 -14.2268 -81.855 78.7572 -81.855 -138.094 117.214 78.7572 117.214 -193.645 GPRESSURE: 48399500 -63.5356 -271.182 -101.403 -166.747 -91.4531 -60.1225 70.127 90.5536 -115.156 PRESSAVG: 48399500 -30.1279 15.0704 -52.5036 15.0704 -4.13386 -99.0313 -52.5036 -99.0313 -20.1692 GPRESSAVG: 48399500 -28.3443 15.661 -51.2532 16.0819 -4.74548 -98.9162 -52.5887 -96.7337 -18.5084 TIMING: 48399500 CPU: 63070.2, 0.00835511/step Wall: 63070.2, 0.00835511/step, 3.71454 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48399500 1847.8174 10347.1833 6828.2798 69.9552 -67963.3956 -465.1323 0.0000 0.0000 22016.2807 -27319.0115 311.1232 -49335.2922 -27139.9129 310.7861 -115.3221 -90.0481 311584.5635 -18.1437 -17.1994 WRITING COORDINATES TO DCD FILE AT STEP 48400000 WRITING COORDINATES TO RESTART FILE AT STEP 48400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48400000 -315.362 105.168 -399.443 105.168 -89.6536 -291.792 -399.443 -291.792 185.643 GPRESSURE: 48400000 -338.002 76.4377 -552.754 37.5455 22.9608 -237.086 -258.801 -260.529 126.789 PRESSAVG: 48400000 -12.7778 41.2489 16.9579 41.2489 -59.1803 -64.2801 16.9579 -64.2801 12.0251 GPRESSAVG: 48400000 -13.7969 37.9678 17.9159 41.4074 -59.0257 -63.2994 16.5396 -63.519 11.1455 TIMING: 48400000 CPU: 63074.4, 0.00836346/step Wall: 63074.4, 0.00836346/step, 3.71709 hours remaining, 3852.328125 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: 48400000 1836.2620 10429.4368 6801.8037 77.4013 -67729.7316 -540.8923 0.0000 0.0000 21779.2121 -27346.5079 307.7730 -49125.7200 -27188.8493 310.5445 -73.1243 -62.7504 310906.0093 -19.9777 -20.5590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48400000 LDB: ============= START OF LOAD BALANCING ============== 63079.2 LDB: ============== END OF LOAD BALANCING =============== 63079.2 LDB: =============== DONE WITH MIGRATION ================ 63079.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63079.5 LDB: Largest compute 1844 load 0.039145 is 13.2% of average load 0.296440 LDB: Average compute 0.010206 is 3.4% of average load 0.296440 LDB: TIME 63079.5 LOAD: AVG 0.29644 MAX 0.32878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63079.5 LOAD: AVG 0.29644 MAX 0.32878 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63079.5 LOAD: AVG 0.29644 MAX 0.312562 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63079.5 LDB: =============== DONE WITH MIGRATION ================ 63079.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48400500 -58.7829 -151.147 -73.6018 -151.147 124.609 -82.0546 -73.6018 -82.0546 528.947 GPRESSURE: 48400500 -83.1799 -69.3543 -278.13 0.104539 99.9912 -34.5601 22.3654 -227.964 678.776 PRESSAVG: 48400500 -27.3427 49.7677 -2.36863 49.7677 -26.2428 -9.63498 -2.36863 -9.63498 -8.16332 GPRESSAVG: 48400500 -26.2838 51.6337 -2.95005 48.8914 -26.7593 -9.20603 -2.03003 -10.9055 -7.23186 TIMING: 48400500 CPU: 63078.7, 0.00845442/step Wall: 63078.7, 0.00845442/step, 3.75635 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48400500 1864.2604 10260.1279 6826.1804 81.0187 -67817.9898 -583.9113 0.0000 0.0000 22111.3475 -27258.9662 312.4666 -49370.3137 -27086.4380 309.9635 198.2579 231.8623 310685.0122 -20.5830 -20.0917 PRESSURE: 48401000 918.982 -117.377 -186.051 -117.377 261.2 126.996 -186.051 126.996 236.501 GPRESSURE: 48401000 802.164 -40.8492 -78.5493 -23.3711 275.922 253.625 -67.9499 197.513 357.959 PRESSAVG: 48401000 -44.4944 74.1048 -24.0346 74.1048 48.3669 -44.5473 -24.0346 -44.5473 21.4133 GPRESSAVG: 48401000 -45.1448 74.8122 -25.0724 74.4582 48.5218 -45.2307 -22.3272 -41.9886 21.5464 TIMING: 48401000 CPU: 63082.8, 0.0083724/step Wall: 63082.8, 0.0083724/step, 3.71874 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48401000 1884.5960 10399.3856 6778.9688 87.7934 -68055.2997 -305.3971 0.0000 0.0000 21989.0793 -27220.8737 310.7388 -49209.9530 -27054.6667 309.7318 472.2274 478.6818 310799.5498 8.4286 8.3078 PRESSURE: 48401500 302.211 107.257 -91.4821 107.257 -280.712 -361.415 -91.4821 -361.415 -78.4388 GPRESSURE: 48401500 151.785 334.084 13.9846 -24.9414 -19.5858 -252.024 -126.52 -407.257 -173.026 PRESSAVG: 48401500 -22.7487 60.126 -32.8706 60.126 46.09 41.2963 -32.8706 41.2963 11.5257 GPRESSAVG: 48401500 -21.8845 58.9981 -34.3143 58.9491 45.8888 43.5952 -34.948 38.7912 8.86626 TIMING: 48401500 CPU: 63087, 0.00835183/step Wall: 63087, 0.00835183/step, 3.70845 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48401500 1868.6712 10266.1954 6891.2492 76.8141 -67774.2728 -539.6456 0.0000 0.0000 21920.5165 -27290.4720 309.7699 -49210.9886 -27116.9295 310.5967 -18.9802 -13.6088 311238.4571 11.6223 10.9568 LDB: ============= START OF LOAD BALANCING ============== 63092.6 LDB: ============== END OF LOAD BALANCING =============== 63092.6 LDB: =============== DONE WITH MIGRATION ================ 63092.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63092.9 LDB: Largest compute 130 load 0.039951 is 13.4% of average load 0.297207 LDB: Average compute 0.010204 is 3.4% of average load 0.297207 LDB: TIME 63092.9 LOAD: AVG 0.297207 MAX 0.319749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63092.9 LOAD: AVG 0.297207 MAX 0.319749 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63092.9 LOAD: AVG 0.297207 MAX 0.313478 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63092.9 LDB: =============== DONE WITH MIGRATION ================ 63092.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48402000 -202.004 125.153 -144.098 125.153 -274.15 -347.577 -144.098 -347.577 24.6714 GPRESSURE: 48402000 -45.6629 253.874 -87.7739 189.921 -199.457 -277.071 -132.486 -229.698 -112.432 PRESSAVG: 48402000 43.5471 -16.9933 -71.7028 -16.9933 -42.1915 35.8099 -71.7028 35.8099 -1.25196 GPRESSAVG: 48402000 42.427 -18.3434 -71.9702 -16.2717 -42.646 33.7183 -69.8835 37.6759 -1.28731 TIMING: 48402000 CPU: 63091.2, 0.00840957/step Wall: 63091.2, 0.00840957/step, 3.73291 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48402000 1839.8639 10346.8363 6792.7554 100.3725 -67473.1533 -774.8322 0.0000 0.0000 22030.1405 -27138.0169 311.3190 -49168.1574 -26971.5327 311.2164 -150.4941 -119.1837 312102.0263 0.0345 -0.5021 PRESSURE: 48402500 204.071 -59.354 172.673 -59.354 -231.178 -246.902 172.673 -246.902 -1036.31 GPRESSURE: 48402500 99.3256 137.559 -125.328 108.204 -160.033 -395.141 86.0448 -354.383 -919.656 PRESSAVG: 48402500 -2.54028 -22.2879 -19.4749 -22.2879 -18.4686 -11.5537 -19.4749 -11.5537 14.3315 GPRESSAVG: 48402500 -2.84808 -25.0318 -18.8676 -22.511 -17.7384 -9.93274 -20.0131 -12.1418 11.7262 TIMING: 48402500 CPU: 63095.4, 0.00842146/step Wall: 63095.4, 0.00842146/step, 3.73702 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48402500 1909.9534 10321.2210 6847.2558 90.8891 -67704.2872 -634.5978 0.0000 0.0000 21786.1889 -27383.3768 307.8716 -49169.5657 -27211.8641 310.4849 -354.4735 -326.7878 310410.2040 -2.2258 -2.9535 PRESSURE: 48403000 -83.2214 55.1051 -467.208 55.1051 -9.76531 7.7828 -467.208 7.7828 704.41 GPRESSURE: 48403000 -50.4814 -50.2414 -203.766 -70.704 25.4892 83.8982 -439.992 174.672 632.029 PRESSAVG: 48403000 51.938 7.58479 -84.9238 7.58479 -13.1644 6.55804 -84.9238 6.55804 -4.83855 GPRESSAVG: 48403000 52.6397 8.02989 -84.5965 4.98358 -13.6673 8.02231 -84.3405 4.53999 -5.48453 TIMING: 48403000 CPU: 63099.7, 0.00845907/step Wall: 63099.7, 0.00845907/step, 3.75254 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48403000 1847.9335 10433.7643 6821.7227 83.9875 -67854.7753 -671.0697 0.0000 0.0000 22250.8663 -27087.5707 314.4382 -49338.4370 -26914.7752 310.5238 203.8076 202.3458 309819.7980 11.3117 11.1626 PRESSURE: 48403500 -275.048 81.3107 594.46 81.3107 -28.0476 -114.576 594.46 -114.576 114.629 GPRESSURE: 48403500 -216.673 62.9685 522.396 222.282 41.745 -32.9991 562.998 33.5792 34.9026 PRESSAVG: 48403500 39.5189 32.0167 -37.1824 32.0167 -27.9286 30.9806 -37.1824 30.9806 -16.2054 GPRESSAVG: 48403500 38.572 30.5954 -38.6374 33.0522 -28.1203 30.1949 -38.4529 31.2534 -16.2763 TIMING: 48403500 CPU: 63103.9, 0.00846295/step Wall: 63103.9, 0.00846295/step, 3.75308 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48403500 1915.2723 10415.2511 6846.6168 89.5173 -67848.5683 -629.7754 0.0000 0.0000 21829.8541 -27381.8322 308.4887 -49211.6862 -27219.8667 309.8777 -62.8222 -46.6750 308857.7513 -1.5384 -1.9415 LDB: ============= START OF LOAD BALANCING ============== 63106.1 LDB: ============== END OF LOAD BALANCING =============== 63106.1 LDB: =============== DONE WITH MIGRATION ================ 63106.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63106.5 LDB: Largest compute 2940 load 0.039437 is 13.2% of average load 0.298744 LDB: Average compute 0.010279 is 3.4% of average load 0.298744 LDB: TIME 63106.5 LOAD: AVG 0.298744 MAX 0.331159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63106.5 LOAD: AVG 0.298744 MAX 0.331159 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63106.5 LOAD: AVG 0.298744 MAX 0.314741 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63106.5 LDB: =============== DONE WITH MIGRATION ================ 63106.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48404000 114.813 233.092 -6.6897 233.092 33.6322 207.293 -6.6897 207.293 206.453 GPRESSURE: 48404000 -60.5258 59.7276 128.554 119.165 204.949 247.276 80.73 208.107 238.031 PRESSAVG: 48404000 15.0579 28.2271 29.2528 28.2271 27.0496 -29.4374 29.2528 -29.4374 -6.06835 GPRESSAVG: 48404000 12.2874 28.0079 30.244 27.8985 28.0704 -29.4494 30.4483 -30.2593 -5.84674 TIMING: 48404000 CPU: 63108.1, 0.00842994/step Wall: 63108.1, 0.00842994/step, 3.73727 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48404000 1843.2013 10375.0790 6877.6597 77.2589 -67766.3714 -732.1540 0.0000 0.0000 21970.2182 -27355.1084 310.4722 -49325.3266 -27181.0646 311.1513 118.2997 127.4848 309658.9357 12.0130 11.5037 PRESSURE: 48404500 -226.007 384.291 250.472 384.291 -278.908 18.1161 250.472 18.1161 -228.511 GPRESSURE: 48404500 -128.769 113.01 128.727 326.804 -297.437 59.7878 -56.7814 162.625 -268.368 PRESSAVG: 48404500 -0.404735 47.8304 26.6284 47.8304 -23.6326 24.3045 26.6284 24.3045 -29.5762 GPRESSAVG: 48404500 0.260629 46.0755 28.8748 48.1363 -22.9362 24.4322 23.4354 25.7036 -29.2149 TIMING: 48404500 CPU: 63112.3, 0.00842423/step Wall: 63112.3, 0.00842423/step, 3.73357 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48404500 1864.6392 10350.0526 6861.4085 75.5522 -67733.2453 -823.2690 0.0000 0.0000 22097.7186 -27307.1431 312.2740 -49404.8617 -27145.5071 310.8573 -244.4755 -231.5248 309336.7486 -17.8712 -17.2968 WRITING COORDINATES TO DCD FILE AT STEP 48405000 WRITING COORDINATES TO RESTART FILE AT STEP 48405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48405000 942.352 -199.972 149.683 -199.972 95.4464 40.4607 149.683 40.4607 245.558 GPRESSURE: 48405000 887.324 -273.366 39.1391 -274.651 230.43 -33.7221 -35.6946 108.187 216.455 PRESSAVG: 48405000 54.3922 41.5844 -39.0001 41.5844 -32.4605 2.66356 -39.0001 2.66356 -9.1387 GPRESSAVG: 48405000 52.6138 42.0279 -38.6779 41.4783 -33.1737 4.21571 -37.6813 4.26163 -11.726 TIMING: 48405000 CPU: 63116.5, 0.0084361/step Wall: 63116.5, 0.0084361/step, 3.73766 hours remaining, 3852.328125 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: 48405000 1835.0257 10230.2507 6764.5059 96.3809 -67968.0761 -648.8331 0.0000 0.0000 22090.9662 -27599.7797 312.1786 -49690.7459 -27421.0860 309.6637 427.7854 444.7366 309487.4866 4.2644 2.5714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48405000 LDB: ============= START OF LOAD BALANCING ============== 63119.6 LDB: ============== END OF LOAD BALANCING =============== 63119.6 LDB: =============== DONE WITH MIGRATION ================ 63119.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63120 LDB: Largest compute 754 load 0.041189 is 13.8% of average load 0.298001 LDB: Average compute 0.010242 is 3.4% of average load 0.298001 LDB: TIME 63120 LOAD: AVG 0.298001 MAX 0.317475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63120 LOAD: AVG 0.298001 MAX 0.317475 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63120 LOAD: AVG 0.298001 MAX 0.314337 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63120 LDB: =============== DONE WITH MIGRATION ================ 63120 Info: useSync: 1 useProxySync: 0 PRESSURE: 48405500 116.823 90.2318 -264.375 90.2318 617.532 -283.553 -264.375 -283.553 -154.173 GPRESSURE: 48405500 338.351 -62.8918 -51.576 -26.112 525.157 -345.661 -227.86 -343.524 -237.055 PRESSAVG: 48405500 45.777 -22.8404 38.4304 -22.8404 -15.0745 78.8058 38.4304 78.8058 19.0761 GPRESSAVG: 48405500 46.312 -21.4886 39.7412 -22.9393 -14.2359 76.1832 35.885 78.0702 18.7535 TIMING: 48405500 CPU: 63120.8, 0.00847869/step Wall: 63120.8, 0.00847869/step, 3.75535 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48405500 1913.9164 10302.4133 6874.7528 81.7357 -67873.7791 -570.2735 0.0000 0.0000 21704.0152 -27567.2192 306.7104 -49271.2344 -27403.4381 309.6057 193.3939 208.8179 309612.1848 16.5929 16.9432 PRESSURE: 48406000 -402.522 639.264 93.4919 639.264 -201.597 -34.4158 93.4919 -34.4158 -21.3118 GPRESSURE: 48406000 -330.833 499.246 271.998 513.82 -119.957 -85.9638 68.005 -145.921 -139.452 PRESSAVG: 48406000 11.4631 -13.8414 -38.3163 -13.8414 35.4584 11.7698 -38.3163 11.7698 11.4384 GPRESSAVG: 48406000 12.5339 -17.3797 -40.0377 -14.0539 36.2783 11.8242 -35.3865 13.6514 11.5871 TIMING: 48406000 CPU: 63125, 0.00847359/step Wall: 63125, 0.00847359/step, 3.75192 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48406000 1843.4037 10323.3813 6820.1745 75.8645 -68184.6930 -438.6150 0.0000 0.0000 21922.9297 -27637.5543 309.8040 -49560.4840 -27462.9353 309.3848 -208.4770 -196.7471 310762.3781 19.4533 20.1331 PRESSURE: 48406500 -497.928 -339.016 137.878 -339.016 341.247 -320.28 137.878 -320.28 238.903 GPRESSURE: 48406500 -348.083 -399.481 118.822 -196.745 271.342 -282.541 -83.7363 -250.722 331.972 PRESSAVG: 48406500 -64.9875 -27.8301 33.0863 -27.8301 14.8568 -29.7558 33.0863 -29.7558 18.7894 GPRESSAVG: 48406500 -65.1261 -28.0557 32.6733 -27.1799 14.9243 -29.834 31.259 -28.2916 17.141 TIMING: 48406500 CPU: 63129.2, 0.00844184/step Wall: 63129.2, 0.00844184/step, 3.73669 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48406500 1889.7404 10414.7396 6762.3834 77.3450 -67770.3380 -783.3001 0.0000 0.0000 22066.3982 -27343.0315 311.8314 -49409.4297 -27175.7433 309.6647 27.4075 85.0767 311329.1774 -10.4471 -11.0203 LDB: ============= START OF LOAD BALANCING ============== 63133.1 LDB: ============== END OF LOAD BALANCING =============== 63133.1 LDB: =============== DONE WITH MIGRATION ================ 63133.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63133.5 LDB: Largest compute 1844 load 0.039533 is 13.3% of average load 0.297127 LDB: Average compute 0.010235 is 3.4% of average load 0.297127 LDB: TIME 63133.5 LOAD: AVG 0.297127 MAX 0.320832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63133.5 LOAD: AVG 0.297127 MAX 0.320832 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63133.5 LOAD: AVG 0.297127 MAX 0.313336 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63133.5 LDB: =============== DONE WITH MIGRATION ================ 63133.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48407000 -430.111 -129.1 -146.239 -129.1 -675.821 -88.5504 -146.239 -88.5504 -324.155 GPRESSURE: 48407000 -510.056 -214.081 -91.8327 55.4722 -779.66 -155.596 -37.4297 -92.1781 -128.602 PRESSAVG: 48407000 -22.8537 -28.8981 24.8068 -28.8981 69.4018 25.4903 24.8068 25.4903 -17.9341 GPRESSAVG: 48407000 -24.4793 -30.0105 23.8308 -30.708 67.9247 25.791 23.7377 25.8732 -15.4156 TIMING: 48407000 CPU: 63133.4, 0.00842855/step Wall: 63133.4, 0.00842855/step, 3.72963 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48407000 1819.1919 10307.3929 6780.7905 77.5573 -67699.8113 -758.6445 0.0000 0.0000 21956.6694 -27516.8538 310.2808 -49473.5232 -27353.6665 309.2790 -476.6956 -472.7728 311820.2913 9.5380 9.3433 PRESSURE: 48407500 -288.116 -130.168 -22.9741 -130.168 -642.444 -77.7253 -22.9741 -77.7253 238.338 GPRESSURE: 48407500 -269.509 -70.3411 -246.078 28.1128 -464.354 -149.641 -7.18102 -79.1278 125.595 PRESSAVG: 48407500 34.0227 -12.1148 38.8077 -12.1148 0.815416 -14.2689 38.8077 -14.2689 3.44825 GPRESSAVG: 48407500 34.6895 -11.8813 38.5087 -11.2394 1.42529 -14.9954 38.0809 -13.3605 3.55398 TIMING: 48407500 CPU: 63137.6, 0.00836287/step Wall: 63137.6, 0.00836287/step, 3.69941 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48407500 1877.9587 10270.2020 6780.6637 78.0634 -67765.6341 -750.4685 0.0000 0.0000 21926.8334 -27582.3816 309.8592 -49509.2149 -27418.8611 309.5066 -230.7406 -202.7561 311648.7437 12.7621 13.2229 PRESSURE: 48408000 352.531 -78.565 -100.471 -78.565 443.414 15.7852 -100.471 15.7852 -702.434 GPRESSURE: 48408000 205.385 -3.86001 -122.577 -125.082 321.868 68.3823 -41.7278 203.101 -487.871 PRESSAVG: 48408000 53.4574 14.4077 -6.2087 14.4077 2.41611 -30.0309 -6.2087 -30.0309 -13.3282 GPRESSAVG: 48408000 54.3891 16.6424 -6.6936 14.1402 2.21099 -29.264 -5.39033 -31.4045 -13.3612 TIMING: 48408000 CPU: 63141.8, 0.00837322/step Wall: 63141.8, 0.00837322/step, 3.70282 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48408000 1836.3608 10291.1222 6859.6956 87.4636 -67638.6691 -591.1020 0.0000 0.0000 21855.8503 -27299.2785 308.8561 -49155.1289 -27119.3309 309.6951 31.1706 13.1273 310964.3463 14.1818 14.4130 LDB: ============= START OF LOAD BALANCING ============== 63146.6 LDB: ============== END OF LOAD BALANCING =============== 63146.6 LDB: =============== DONE WITH MIGRATION ================ 63146.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63146.9 LDB: Largest compute 137 load 0.038620 is 13.0% of average load 0.297055 LDB: Average compute 0.010217 is 3.4% of average load 0.297055 LDB: TIME 63146.9 LOAD: AVG 0.297055 MAX 0.322021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63146.9 LOAD: AVG 0.297055 MAX 0.322021 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63146.9 LOAD: AVG 0.297055 MAX 0.313286 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63146.9 LDB: =============== DONE WITH MIGRATION ================ 63146.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48408500 -531.449 -225.727 221.526 -225.727 -461.044 315.333 221.526 315.333 -209.519 GPRESSURE: 48408500 -400.924 -160.115 314.9 -333.934 -448.5 223.124 -9.95271 265.75 -357.507 PRESSAVG: 48408500 -37.0644 -2.10824 51.2565 -2.10824 22.8117 8.2685 51.2565 8.2685 35.0101 GPRESSAVG: 48408500 -36.8852 -1.59164 50.2778 -2.1523 23.5264 8.22465 52.4041 8.37537 35.2045 TIMING: 48408500 CPU: 63146, 0.00844124/step Wall: 63146, 0.00844124/step, 3.73173 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48408500 1861.5665 10332.5347 6793.3733 80.6240 -67791.4683 -659.5221 0.0000 0.0000 21696.5401 -27686.3518 306.6048 -49382.8919 -27521.1801 309.0507 -400.6708 -402.3105 310730.8222 6.9192 7.2819 PRESSURE: 48409000 -382.703 193.848 44.5088 193.848 -404.474 296.526 44.5088 296.526 84.4223 GPRESSURE: 48409000 -300.631 233.493 -340.703 128.92 -706.68 335.426 43.5266 107.472 329.082 PRESSAVG: 48409000 35.34 2.98526 -7.15494 2.98526 -33.0199 26.0638 -7.15494 26.0638 2.80267 GPRESSAVG: 48409000 35.7004 3.44023 -8.03322 1.28492 -33.1768 26.4773 -7.00726 26.9284 1.15553 TIMING: 48409000 CPU: 63150.3, 0.0084695/step Wall: 63150.3, 0.0084695/step, 3.74305 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48409000 1887.2165 10351.9646 6808.0707 75.6706 -67752.2600 -746.9290 0.0000 0.0000 21693.9019 -27682.3647 306.5675 -49376.2665 -27508.9862 308.2473 -234.2515 -226.0768 310598.1238 1.7076 1.2264 PRESSURE: 48409500 -385.264 6.25878 18.7304 6.25878 57.3126 -428.264 18.7304 -428.264 404.694 GPRESSURE: 48409500 -322.181 54.5722 -45.3705 -70.3002 53.0468 -369.281 57.9689 -477.826 400.865 PRESSAVG: 48409500 26.6987 2.03105 46.4979 2.03105 -13.2656 -67.9931 46.4979 -67.9931 3.52704 GPRESSAVG: 48409500 26.7006 0.343023 47.1026 1.27154 -11.5951 -68.8692 46.4553 -66.0637 3.75983 TIMING: 48409500 CPU: 63154.5, 0.00846568/step Wall: 63154.5, 0.00846568/step, 3.74018 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48409500 1827.1496 10391.4653 6791.5484 75.6663 -67688.0264 -669.4355 0.0000 0.0000 21813.2357 -27458.3966 308.2538 -49271.6323 -27298.6153 309.4036 25.5808 43.9105 309671.8394 5.6534 6.2884 LDB: ============= START OF LOAD BALANCING ============== 63160.1 LDB: ============== END OF LOAD BALANCING =============== 63160.1 LDB: =============== DONE WITH MIGRATION ================ 63160.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63160.5 LDB: Largest compute 754 load 0.039844 is 13.4% of average load 0.297695 LDB: Average compute 0.010234 is 3.4% of average load 0.297695 LDB: TIME 63160.5 LOAD: AVG 0.297695 MAX 0.320127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63160.5 LOAD: AVG 0.297695 MAX 0.320127 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63160.5 LOAD: AVG 0.297695 MAX 0.313964 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63160.5 LDB: =============== DONE WITH MIGRATION ================ 63160.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48410000 WRITING COORDINATES TO RESTART FILE AT STEP 48410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48410000 309.346 636.973 69.9419 636.973 273.129 198.726 69.9419 198.726 342.639 GPRESSURE: 48410000 430.702 504.981 70.5434 461.32 266.617 244.214 -51.6707 92.5789 213.509 PRESSAVG: 48410000 7.23084 -23.3199 -19.2317 -23.3199 -20.638 -10.5241 -19.2317 -10.5241 -4.53995 GPRESSAVG: 48410000 6.60139 -22.5577 -21.6722 -23.1866 -20.6089 -11.97 -18.7755 -10.6894 -5.71451 TIMING: 48410000 CPU: 63158.7, 0.00848908/step Wall: 63158.7, 0.00848908/step, 3.74935 hours remaining, 3852.328125 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: 48410000 1860.3002 10222.5453 6790.8429 77.5625 -67937.1929 -560.0858 0.0000 0.0000 21895.2181 -27650.8098 309.4124 -49546.0279 -27480.5652 309.0030 308.3714 303.6091 309916.6014 -5.9824 -6.5740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48410000 PRESSURE: 48410500 -301.685 29.155 -44.3091 29.155 -713.967 -132.748 -44.3091 -132.748 -665.858 GPRESSURE: 48410500 -297.463 45.7675 4.08684 -156.117 -658.538 -178.9 -59.8243 -287.766 -627.078 PRESSAVG: 48410500 -2.98752 28.7627 -7.91273 28.7627 -16.5553 14.3394 -7.91273 14.3394 -12.5261 GPRESSAVG: 48410500 -3.45532 29.3797 -7.35498 29.6557 -15.5622 14.533 -7.37077 12.2395 -11.8591 TIMING: 48410500 CPU: 63163, 0.00841801/step Wall: 63163, 0.00841801/step, 3.71678 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48410500 1878.0180 10227.1419 6815.9985 86.8632 -67752.7869 -781.4383 0.0000 0.0000 21937.8644 -27588.3393 310.0150 -49526.2036 -27415.9768 308.0161 -560.5034 -527.6927 310136.2087 -10.6896 -10.2922 PRESSURE: 48411000 -292.488 -157.661 344.462 -157.661 34.098 -284.506 344.462 -284.506 242.689 GPRESSURE: 48411000 -200.891 -218.17 229.25 -241.149 -35.8142 -360.748 525.659 -202.929 311.907 PRESSAVG: 48411000 -46.1764 -9.84595 -73.211 -9.84595 34.2998 14.7408 -73.211 14.7408 7.28079 GPRESSAVG: 48411000 -47.182 -9.77782 -73.808 -5.32942 31.7052 14.5781 -71.1021 14.6453 7.56128 TIMING: 48411000 CPU: 63167.2, 0.00842342/step Wall: 63167.2, 0.00842342/step, 3.718 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48411000 1855.3512 10357.7056 6785.5127 90.5510 -68101.3918 -570.6955 0.0000 0.0000 22076.1451 -27506.8217 311.9692 -49582.9667 -27332.0181 309.6041 -5.2336 25.0673 310060.5088 -1.5319 -2.6385 PRESSURE: 48411500 -231.659 -23.9157 19.8587 -23.9157 198.371 388.14 19.8587 388.14 -418.577 GPRESSURE: 48411500 -180.863 25.0279 146.094 -52.935 275.101 235.609 -21.7126 287.779 -436.963 PRESSAVG: 48411500 16.0639 -37.1217 -9.39604 -37.1217 -7.13169 -24.5346 -9.39604 -24.5346 -25.2213 GPRESSAVG: 48411500 15.3437 -35.8219 -7.39859 -36.9822 -6.22787 -26.6954 -9.13384 -25.2734 -27.0325 TIMING: 48411500 CPU: 63171.4, 0.00848544/step Wall: 63171.4, 0.00848544/step, 3.7442 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48411500 1891.5857 10304.0582 6870.3338 83.5523 -67835.9550 -699.9658 0.0000 0.0000 21636.2214 -27750.1693 305.7524 -49386.3907 -27578.4380 308.8590 -150.6214 -114.2418 309744.3252 -5.4297 -5.9722 LDB: ============= START OF LOAD BALANCING ============== 63173.6 LDB: ============== END OF LOAD BALANCING =============== 63173.6 LDB: =============== DONE WITH MIGRATION ================ 63173.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63174 LDB: Largest compute 754 load 0.040563 is 13.6% of average load 0.299084 LDB: Average compute 0.010281 is 3.4% of average load 0.299084 LDB: TIME 63174 LOAD: AVG 0.299084 MAX 0.321676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63174 LOAD: AVG 0.299084 MAX 0.321676 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63174 LOAD: AVG 0.299084 MAX 0.31499 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63174 LDB: =============== DONE WITH MIGRATION ================ 63174 Info: useSync: 1 useProxySync: 0 PRESSURE: 48412000 551.999 -53.1174 66.5559 -53.1174 104.44 -57.9316 66.5559 -57.9316 308.656 GPRESSURE: 48412000 395.693 67.3527 163.953 -40.5219 103.59 -49.7635 -109.773 -162.135 447.902 PRESSAVG: 48412000 86.9751 -18.6848 -45.7663 -18.6848 -60.6745 -77.7949 -45.7663 -77.7949 -2.21764 GPRESSAVG: 48412000 85.9037 -21.4875 -43.8393 -17.8235 -62.3107 -77.3831 -45.4293 -78.1613 -1.15694 TIMING: 48412000 CPU: 63175.6, 0.00846074/step Wall: 63175.6, 0.00846074/step, 3.73212 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48412000 1837.8131 10312.4849 6834.1606 76.3949 -67955.6224 -647.6857 0.0000 0.0000 21752.3978 -27790.0568 307.3941 -49542.4546 -27608.7772 308.0947 321.6982 315.7285 309118.9229 8.0276 7.4787 PRESSURE: 48412500 -127.85 -56.471 -31.2078 -56.471 -408.28 44.2704 -31.2078 44.2704 -223.763 GPRESSURE: 48412500 -36.3826 -112.673 -108.627 47.3577 -289.602 115.322 -74.6833 10.8008 -342.508 PRESSAVG: 48412500 40.7224 -32.9847 55.717 -32.9847 -32.6306 -29.6868 55.717 -29.6868 1.51697 GPRESSAVG: 48412500 42.0548 -31.5482 51.3895 -34.8205 -31.2112 -30.0209 53.2588 -30.715 0.572818 TIMING: 48412500 CPU: 63179.8, 0.00836864/step Wall: 63179.8, 0.00836864/step, 3.69034 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48412500 1853.0819 10254.4202 6818.3084 70.5921 -68033.5124 -630.2329 0.0000 0.0000 21931.1399 -27736.2030 309.9200 -49667.3428 -27565.6426 308.2391 -253.2976 -222.8307 310451.7780 3.2029 3.8055 PRESSURE: 48413000 387.001 -628.25 189.717 -628.25 -215.452 81.1582 189.717 81.1582 579.766 GPRESSURE: 48413000 335.763 -479.644 80.8176 -419.455 -78.681 -82.154 83.9943 54.1561 564.738 PRESSAVG: 48413000 26.1057 -25.3196 24.3161 -25.3196 15.2428 -2.57246 24.3161 -2.57246 18.9969 GPRESSAVG: 48413000 25.2315 -25.4274 25.5103 -24.222 16.8627 -3.17006 24.5274 -0.943051 19.9534 TIMING: 48413000 CPU: 63184, 0.00837706/step Wall: 63184, 0.00837706/step, 3.69289 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48413000 1847.7639 10252.2113 6721.5029 82.6353 -67626.2109 -681.2948 0.0000 0.0000 21932.3749 -27471.0174 309.9375 -49403.3923 -27294.5892 308.8921 250.4384 273.9399 310472.1786 20.1152 20.6825 LDB: ============= START OF LOAD BALANCING ============== 63187.1 LDB: ============== END OF LOAD BALANCING =============== 63187.1 LDB: =============== DONE WITH MIGRATION ================ 63187.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63187.4 LDB: Largest compute 134 load 0.037238 is 12.5% of average load 0.297460 LDB: Average compute 0.010206 is 3.4% of average load 0.297460 LDB: TIME 63187.4 LOAD: AVG 0.29746 MAX 0.319393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63187.4 LOAD: AVG 0.29746 MAX 0.319393 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63187.4 LOAD: AVG 0.29746 MAX 0.313701 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63187.4 LDB: =============== DONE WITH MIGRATION ================ 63187.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48413500 -634.452 138.886 127.433 138.886 10.8213 113.579 127.433 113.579 2.13417 GPRESSURE: 48413500 -457.71 127.3 116.506 227.658 4.98684 143.195 52.3641 40.7213 -35.7042 PRESSAVG: 48413500 -16.0272 -16.018 -25.8237 -16.018 19.1492 -45.8252 -25.8237 -45.8252 16.8779 GPRESSAVG: 48413500 -16.2386 -17.7439 -25.299 -16.1371 22.681 -46.4287 -22.6954 -46.6336 14.3798 TIMING: 48413500 CPU: 63188.2, 0.00844065/step Wall: 63188.2, 0.00844065/step, 3.71975 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48413500 1865.9155 10416.1942 6787.7893 81.9007 -67434.5670 -853.0754 0.0000 0.0000 22083.3237 -27052.5190 312.0706 -49135.8427 -26887.5499 310.4610 -207.1655 -162.8090 311703.8217 6.6667 6.9407 PRESSURE: 48414000 -309.339 14.8324 -230.338 14.8324 -292.328 313.677 -230.338 313.677 -223.648 GPRESSURE: 48414000 -348.352 54.6213 -141.367 119.512 -318.625 218.182 -29.5262 339.665 -108.822 PRESSAVG: 48414000 -71.8124 6.97019 -66.0763 6.97019 31.1593 8.04709 -66.0763 8.04709 -11.2835 GPRESSAVG: 48414000 -75.4811 4.69877 -65.3843 10.5096 30.6328 8.23833 -67.2699 9.62769 -9.28405 TIMING: 48414000 CPU: 63192.4, 0.00838185/step Wall: 63192.4, 0.00838186/step, 3.69267 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48414000 1870.4483 10425.7011 6808.0541 77.5025 -67449.1811 -790.3530 0.0000 0.0000 21831.4622 -27226.3657 308.5114 -49057.8279 -27056.3084 311.7093 -275.1050 -258.5996 310948.5527 -17.3122 -18.0441 PRESSURE: 48414500 -502.128 16.7575 -81.2324 16.7575 216.676 -55.4488 -81.2324 -55.4488 12.1711 GPRESSURE: 48414500 -631.184 -103.74 12.9901 41.3056 223.088 143.949 20.1909 114.019 126.351 PRESSAVG: 48414500 -9.44037 15.0416 -4.11867 15.0416 23.6106 22.1203 -4.11867 22.1203 -16.6598 GPRESSAVG: 48414500 -10.062 12.9266 -4.34219 15.5472 22.0856 21.191 -5.18714 22.6192 -15.9546 TIMING: 48414500 CPU: 63196.6, 0.00837272/step Wall: 63196.6, 0.00837272/step, 3.68749 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48414500 1885.1399 10400.2045 6800.8464 91.3657 -67461.8844 -797.2130 0.0000 0.0000 21845.7189 -27235.8222 308.7129 -49081.5411 -27064.4812 310.8545 -91.0937 -93.9152 311232.1784 -0.8298 -1.3103 LDB: ============= START OF LOAD BALANCING ============== 63200.5 LDB: ============== END OF LOAD BALANCING =============== 63200.5 LDB: =============== DONE WITH MIGRATION ================ 63200.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63200.9 LDB: Largest compute 754 load 0.038886 is 13.1% of average load 0.297207 LDB: Average compute 0.010186 is 3.4% of average load 0.297207 LDB: TIME 63200.9 LOAD: AVG 0.297207 MAX 0.321178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63200.9 LOAD: AVG 0.297207 MAX 0.321178 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63200.9 LOAD: AVG 0.297207 MAX 0.313233 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63200.9 LDB: =============== DONE WITH MIGRATION ================ 63200.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48415000 WRITING COORDINATES TO RESTART FILE AT STEP 48415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48415000 223.083 147.138 -109.526 147.138 -306.222 264.336 -109.526 264.336 308.67 GPRESSURE: 48415000 157.188 234.408 -64.1897 124.661 -88.9518 246.851 -42.8437 206.949 224.629 PRESSAVG: 48415000 -0.408134 -50.3971 -16.6854 -50.3971 -31.0947 -3.75648 -16.6854 -3.75648 14.6759 GPRESSAVG: 48415000 1.18012 -49.805 -16.7877 -52.3043 -30.0335 -3.48147 -17.1626 -6.23209 15.0224 TIMING: 48415000 CPU: 63200.8, 0.00842825/step Wall: 63200.8, 0.00842825/step, 3.71077 hours remaining, 3852.328125 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: 48415000 1819.6352 10378.7413 6843.3610 75.7760 -67792.7204 -511.2361 0.0000 0.0000 21730.6758 -27455.7674 307.0872 -49186.4431 -27289.4907 309.2567 75.1768 97.6215 312614.8652 -5.6090 -4.6103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48415000 PRESSURE: 48415500 -130.087 -82.2429 -189.056 -82.2429 260.984 5.76095 -189.056 5.76095 -25.5222 GPRESSURE: 48415500 -82.239 -6.73139 -173.358 0.850792 344.258 -67.8022 -22.4998 -74.8515 -80.0035 PRESSAVG: 48415500 -84.7576 -28.6006 14.0986 -28.6006 88.6206 29.5596 14.0986 29.5596 13.9707 GPRESSAVG: 48415500 -81.9842 -28.0242 13.45 -27.7567 88.7323 30.5348 12.4453 32.0757 14.4491 TIMING: 48415500 CPU: 63205, 0.00843367/step Wall: 63205, 0.00843367/step, 3.71199 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48415500 1842.8414 10313.9176 6796.4004 93.6098 -67680.5228 -657.3798 0.0000 0.0000 21879.1690 -27411.9643 309.1856 -49291.1333 -27254.4043 309.0644 35.1248 60.6718 311394.2884 5.9446 7.0657 PRESSURE: 48416000 326.891 -59.4285 26.7383 -59.4285 -32.0051 -54.4876 26.7383 -54.4876 -51.8416 GPRESSURE: 48416000 368.551 -165.818 69.8382 77.6652 -67.5938 -219.972 52.1423 84.2939 -42.7473 PRESSAVG: 48416000 34.9859 45.2766 -61.6559 45.2766 -29.1131 -51.1906 -61.6559 -51.1906 4.9748 GPRESSAVG: 48416000 35.2717 46.6241 -61.2479 45.4721 -29.5718 -51.3983 -63.319 -50.8378 4.27041 TIMING: 48416000 CPU: 63209.3, 0.00841568/step Wall: 63209.3, 0.00841569/step, 3.7029 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48416000 1786.7221 10274.1510 6852.1478 81.3805 -67959.1988 -495.5671 0.0000 0.0000 21915.5233 -27544.8410 309.6993 -49460.3644 -27368.1453 308.9787 81.0149 86.0699 310615.0670 3.6159 3.3235 LDB: ============= START OF LOAD BALANCING ============== 63214 LDB: ============== END OF LOAD BALANCING =============== 63214 LDB: =============== DONE WITH MIGRATION ================ 63214 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63214.4 LDB: Largest compute 754 load 0.040985 is 13.7% of average load 0.298476 LDB: Average compute 0.010234 is 3.4% of average load 0.298476 LDB: TIME 63214.4 LOAD: AVG 0.298476 MAX 0.323922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63214.4 LOAD: AVG 0.298476 MAX 0.323922 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63214.4 LOAD: AVG 0.298476 MAX 0.314467 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63214.4 LDB: =============== DONE WITH MIGRATION ================ 63214.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48416500 627.092 475.993 15.7676 475.993 305.181 -89.3795 15.7676 -89.3795 280.109 GPRESSURE: 48416500 577.334 505.546 27.423 444.729 420.066 -100.311 193.76 -149.237 366.385 PRESSAVG: 48416500 -1.71992 56.7749 -18.8071 56.7749 -3.29022 11.1948 -18.8071 11.1948 5.27699 GPRESSAVG: 48416500 -3.15464 59.2895 -16.7334 56.596 -1.22821 11.7577 -18.9505 9.48952 4.62259 TIMING: 48416500 CPU: 63213.5, 0.0085067/step Wall: 63213.5, 0.0085067/step, 3.74177 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48416500 1831.0920 10262.2620 6821.8973 80.4738 -67648.3350 -602.1383 0.0000 0.0000 21782.5514 -27472.1967 307.8202 -49254.7481 -27300.2743 309.6460 404.1276 454.5950 310470.0927 0.0890 0.0799 PRESSURE: 48417000 196.374 179.268 -273.537 179.268 488.512 475.395 -273.537 475.395 972.173 GPRESSURE: 48417000 244.064 115.538 -112.147 98.3575 490.123 499.831 -26.0435 143.031 954.495 PRESSAVG: 48417000 -2.28321 62.3832 24.2404 62.3832 5.54088 36.0371 24.2404 36.0371 -3.06913 GPRESSAVG: 48417000 -2.25366 65.0117 23.0218 63.4992 4.15456 36.1808 25.0551 37.5893 -4.15986 TIMING: 48417000 CPU: 63217.7, 0.00843799/step Wall: 63217.7, 0.00843799/step, 3.71037 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48417000 1841.1526 10383.3449 6806.2541 68.6916 -67963.6383 -510.6423 0.0000 0.0000 21912.5122 -27462.3251 309.6568 -49374.8373 -27286.3489 308.5874 552.3528 562.8940 310898.1075 0.0628 -0.7530 PRESSURE: 48417500 -172.28 254.665 128.639 254.665 606.674 223.473 128.639 223.473 -581.821 GPRESSURE: 48417500 -181.917 232.224 133.389 147.742 596.966 194.753 146.059 38.3188 -498.533 PRESSAVG: 48417500 87.2572 96.0301 22.4274 96.0301 -47.2351 -66.2321 22.4274 -66.2321 -6.49218 GPRESSAVG: 48417500 87.5736 93.4464 22.1702 96.9803 -48.4257 -66.5677 22.147 -67.1482 -6.75751 TIMING: 48417500 CPU: 63221.9, 0.00844882/step Wall: 63221.9, 0.00844882/step, 3.71396 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48417500 1909.7049 10426.5500 6835.1474 83.6938 -67848.3142 -644.2949 0.0000 0.0000 21889.6187 -27347.8943 309.3333 -49237.5130 -27172.2883 309.0239 -49.1422 -27.8280 310307.2661 11.1767 10.7968 LDB: ============= START OF LOAD BALANCING ============== 63227.6 LDB: ============== END OF LOAD BALANCING =============== 63227.6 LDB: =============== DONE WITH MIGRATION ================ 63227.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63227.9 LDB: Largest compute 144 load 0.038462 is 12.9% of average load 0.297318 LDB: Average compute 0.010203 is 3.4% of average load 0.297318 LDB: TIME 63227.9 LOAD: AVG 0.297318 MAX 0.321811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63227.9 LOAD: AVG 0.297318 MAX 0.321811 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63227.9 LOAD: AVG 0.297318 MAX 0.313563 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63227.9 LDB: =============== DONE WITH MIGRATION ================ 63227.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48418000 340.745 156.67 -69.2945 156.67 21.3603 -105.84 -69.2945 -105.84 -396.078 GPRESSURE: 48418000 373.779 123.362 -50.2067 37.6916 99.1586 98.0564 -54.5917 -16.6751 -373.593 PRESSAVG: 48418000 -2.40668 96.0929 -19.8268 96.0929 -17.564 -57.6422 -19.8268 -57.6422 -1.82124 GPRESSAVG: 48418000 -2.11354 95.3955 -20.0269 97.0991 -15.8319 -56.3049 -19.5907 -57.7027 -0.874356 TIMING: 48418000 CPU: 63226.2, 0.00850417/step Wall: 63226.2, 0.00850417/step, 3.73711 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48418000 1805.5647 10308.1359 6893.8509 96.5811 -67735.6012 -714.0393 0.0000 0.0000 21841.7091 -27503.7989 308.6562 -49345.5080 -27325.7586 308.8081 -11.3244 33.1147 310244.0192 -7.2640 -6.2733 PRESSURE: 48418500 265.606 229.548 -276.282 229.548 763.819 44.4221 -276.282 44.4221 266.019 GPRESSURE: 48418500 366.748 265.066 -174.704 322.1 787.146 65.492 -138.539 51.0398 171.714 PRESSAVG: 48418500 42.8802 128.346 -24.2795 128.346 -40.1915 -28.8233 -24.2795 -28.8233 27.0357 GPRESSAVG: 48418500 42.9146 129.433 -24.9176 129.535 -39.9508 -28.4453 -24.5188 -27.9815 24.4637 TIMING: 48418500 CPU: 63230.4, 0.00840517/step Wall: 63230.4, 0.00840516/step, 3.69244 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48418500 1824.9639 10222.5967 6803.5963 91.7726 -67898.3474 -517.6863 0.0000 0.0000 21864.8546 -27608.2496 308.9833 -49473.1042 -27438.9153 308.8470 431.8147 441.8692 309621.9517 9.9082 9.1425 PRESSURE: 48419000 -204.341 -46.7275 164.067 -46.7275 246.426 210.665 164.067 210.665 -308.227 GPRESSURE: 48419000 -68.8062 -270.33 82.8705 58.5758 233.444 70.2447 45.7397 246.959 -324.773 PRESSAVG: 48419000 37.5002 76.6552 -39.3637 76.6552 5.28087 -17.0903 -39.3637 -17.0903 -31.4134 GPRESSAVG: 48419000 35.1372 75.9675 -39.2875 74.761 5.48833 -17.1267 -40.0605 -17.9614 -30.1221 TIMING: 48419000 CPU: 63234.6, 0.00843503/step Wall: 63234.6, 0.00843503/step, 3.70439 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48419000 1852.4701 10303.2675 6812.2123 82.0020 -67536.1372 -754.4075 0.0000 0.0000 21734.5712 -27506.0217 307.1422 -49240.5929 -27326.7024 308.6368 -88.7141 -53.3784 310865.5966 3.7892 3.5011 PRESSURE: 48419500 53.2367 125.99 321.524 125.99 -425.782 -571.052 321.524 -571.052 -117.599 GPRESSURE: 48419500 3.26105 165.837 394.463 -52.537 -351.257 -529.913 149.987 -455.035 -65.5751 PRESSAVG: 48419500 -0.170928 40.8005 69.5907 40.8005 22.6283 -67.5755 69.5907 -67.5755 -31.9583 GPRESSAVG: 48419500 0.437215 41.2964 68.3749 40.7316 22.7821 -67.4415 70.6246 -68.1323 -31.9671 TIMING: 48419500 CPU: 63238.8, 0.00839477/step Wall: 63238.8, 0.00839477/step, 3.68554 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48419500 1796.2612 10245.6780 6779.0614 90.0148 -67720.2479 -675.0673 0.0000 0.0000 21844.1720 -27640.1279 308.6910 -49484.2999 -27469.8612 309.3774 -163.3814 -137.8569 312114.6776 -3.1670 -2.9159 LDB: ============= START OF LOAD BALANCING ============== 63241.1 LDB: ============== END OF LOAD BALANCING =============== 63241.1 LDB: =============== DONE WITH MIGRATION ================ 63241.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63241.4 LDB: Largest compute 2936 load 0.040693 is 13.7% of average load 0.297690 LDB: Average compute 0.010204 is 3.4% of average load 0.297690 LDB: TIME 63241.4 LOAD: AVG 0.29769 MAX 0.322405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63241.4 LOAD: AVG 0.29769 MAX 0.322405 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63241.4 LOAD: AVG 0.29769 MAX 0.314005 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63241.4 LDB: =============== DONE WITH MIGRATION ================ 63241.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48420000 WRITING COORDINATES TO RESTART FILE AT STEP 48420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48420000 385.944 17.0905 -62.8722 17.0905 235.771 265.376 -62.8722 265.376 880.929 GPRESSURE: 48420000 550.72 26.732 -89.7035 -102.834 221.062 130.405 -38.3313 188.938 769.488 PRESSAVG: 48420000 11.4281 -9.70528 -13.9437 -9.70528 -4.01067 -66.774 -13.9437 -66.774 9.95819 GPRESSAVG: 48420000 11.5325 -11.5073 -15.2434 -11.6189 -5.83812 -67.2181 -14.1779 -68.5613 10.2388 TIMING: 48420000 CPU: 63243, 0.00842005/step Wall: 63243, 0.00842005/step, 3.69547 hours remaining, 3852.328125 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: 48420000 1794.1847 10251.6203 6802.0579 81.2734 -67855.4895 -481.3368 0.0000 0.0000 22125.8077 -27281.8823 312.6710 -49407.6901 -27102.2381 309.1268 500.8816 513.7565 311487.2311 5.7919 5.3111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48420000 PRESSURE: 48420500 715.219 360.497 -52.1065 360.497 -197.293 -109.863 -52.1065 -109.863 59.8897 GPRESSURE: 48420500 677.926 492.044 -33.7095 298.458 -224.157 -125.055 -21.0545 -126.454 171.208 PRESSAVG: 48420500 -37.8189 -0.347037 -7.95758 -0.347037 -34.9366 17.0881 -7.95758 17.0881 -11.4883 GPRESSAVG: 48420500 -36.6883 -0.347759 -5.76611 1.32229 -34.8008 14.9425 -8.31136 17.1817 -12.7213 TIMING: 48420500 CPU: 63247.2, 0.00840553/step Wall: 63247.2, 0.00840553/step, 3.68793 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48420500 1850.9602 10370.7947 6852.3264 71.7611 -67588.8611 -812.3480 0.0000 0.0000 21988.4057 -27266.9610 310.7293 -49255.3667 -27097.6905 310.7518 192.6051 208.3259 310830.3609 -28.0812 -28.0701 PRESSURE: 48421000 -263.293 136.268 -120.054 136.268 397.193 40.9802 -120.054 40.9802 750.067 GPRESSURE: 48421000 -242.685 116.391 -291.621 34.444 519.614 -109.438 -48.7918 -33.8864 665.322 PRESSAVG: 48421000 -44.5151 25.12 -18.3547 25.12 45.7074 -79.6378 -18.3547 -79.6378 6.13946 GPRESSAVG: 48421000 -45.6238 24.9215 -17.9344 25.1055 45.6141 -80.4687 -19.3127 -77.9334 7.01936 TIMING: 48421000 CPU: 63251.4, 0.00839917/step Wall: 63251.4, 0.00839917/step, 3.68397 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48421000 1824.1045 10397.5152 6800.7824 78.5083 -67450.7609 -732.5080 0.0000 0.0000 21824.1667 -27258.1917 308.4083 -49082.3584 -27087.3110 311.0488 294.6555 314.0838 311355.2580 2.4439 2.3365 LDB: ============= START OF LOAD BALANCING ============== 63254.5 LDB: ============== END OF LOAD BALANCING =============== 63254.5 LDB: =============== DONE WITH MIGRATION ================ 63254.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63254.8 LDB: Largest compute 2936 load 0.043326 is 14.6% of average load 0.296204 LDB: Average compute 0.010191 is 3.4% of average load 0.296204 LDB: TIME 63254.8 LOAD: AVG 0.296204 MAX 0.319147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63254.8 LOAD: AVG 0.296204 MAX 0.319147 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63254.8 LOAD: AVG 0.296204 MAX 0.312294 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63254.8 LDB: =============== DONE WITH MIGRATION ================ 63254.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48421500 196.569 478.309 -423.769 478.309 -164.456 328.402 -423.769 328.402 243.286 GPRESSURE: 48421500 338.045 362.577 -240.095 451.818 -304.808 258.556 -404.952 506.257 305.279 PRESSAVG: 48421500 -13.4353 18.1678 19.3384 18.1678 30.9049 -16.8427 19.3384 -16.8427 16.6166 GPRESSAVG: 48421500 -12.5252 19.5415 18.677 18.2376 29.0971 -16.3964 18.6018 -18.0867 17.3926 TIMING: 48421500 CPU: 63255.6, 0.00843743/step Wall: 63255.6, 0.00843743/step, 3.69958 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48421500 1875.8681 10332.9253 6830.2405 85.5236 -67828.6716 -533.7373 0.0000 0.0000 22098.0617 -27139.7897 312.2789 -49237.8513 -26971.4291 310.9308 91.7998 112.8391 311107.0772 11.3620 11.3215 PRESSURE: 48422000 -207.327 98.7483 -40.7285 98.7483 -8.04594 61.016 -40.7285 61.016 -356.249 GPRESSURE: 48422000 -367.774 283.256 -79.5831 232.102 195.878 -163.714 162.07 -38.5854 -333.742 PRESSAVG: 48422000 -11.6816 43.6744 -38.7756 43.6744 -19.5196 22.472 -38.7756 22.472 -9.71174 GPRESSAVG: 48422000 -11.4925 43.4114 -39.7064 43.6243 -18.1294 24.8613 -37.8309 21.2296 -10.0427 TIMING: 48422000 CPU: 63259.8, 0.0083724/step Wall: 63259.8, 0.0083724/step, 3.6699 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48422000 1909.6850 10380.8111 6816.1082 79.7713 -67420.0303 -816.5539 0.0000 0.0000 22054.0001 -26996.2085 311.6562 -49050.2086 -26828.1363 311.9197 -190.5407 -168.5460 311053.7534 -13.6376 -13.2215 PRESSURE: 48422500 43.396 41.8677 -25.2632 41.8677 -172.904 -357.813 -25.2632 -357.813 57.4191 GPRESSURE: 48422500 127.987 205.399 -53.523 131.465 -34.8881 -465.834 -61.8974 -334.128 -18.6473 PRESSAVG: 48422500 34.8742 54.6452 -83.9321 54.6452 6.06185 12.507 -83.9321 12.507 6.55149 GPRESSAVG: 48422500 35.8109 53.6413 -83.777 58.4714 8.15394 12.4423 -82.7741 12.6998 6.07668 TIMING: 48422500 CPU: 63264.1, 0.00853098/step Wall: 63264.1, 0.00853098/step, 3.73823 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48422500 1896.3701 10240.4512 6812.0027 68.4355 -67700.0055 -572.0938 0.0000 0.0000 22057.4453 -27197.3944 311.7049 -49254.8397 -27031.8289 310.9181 -24.0295 24.8170 310808.2287 15.8292 16.6805 LDB: ============= START OF LOAD BALANCING ============== 63268 LDB: ============== END OF LOAD BALANCING =============== 63268 LDB: =============== DONE WITH MIGRATION ================ 63268 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63268.4 LDB: Largest compute 2936 load 0.042464 is 14.3% of average load 0.297682 LDB: Average compute 0.010203 is 3.4% of average load 0.297682 LDB: TIME 63268.4 LOAD: AVG 0.297682 MAX 0.32036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63268.4 LOAD: AVG 0.297682 MAX 0.32036 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63268.4 LOAD: AVG 0.297682 MAX 0.313932 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63268.4 LDB: =============== DONE WITH MIGRATION ================ 63268.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48423000 -8.39219 -38.5337 -240.617 -38.5337 -323.023 170.629 -240.617 170.629 129.597 GPRESSURE: 48423000 102.548 -81.0095 -261.911 111.863 -377.126 147.781 -313.94 222.536 167.723 PRESSAVG: 48423000 -11.6587 23.1674 -8.91426 23.1674 -34.1921 104.28 -8.91426 104.28 17.8818 GPRESSAVG: 48423000 -11.8009 24.7193 -9.27948 23.8347 -34.6162 104.848 -11.6303 104.738 17.7626 TIMING: 48423000 CPU: 63268.3, 0.00843647/step Wall: 63268.3, 0.00843647/step, 3.69564 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48423000 1840.2241 10348.7318 6809.8101 86.8063 -67525.8295 -729.0042 0.0000 0.0000 21967.7752 -27201.4863 310.4377 -49169.2614 -27024.1442 310.7604 -67.2726 -35.6185 311612.6585 -9.3230 -9.5515 PRESSURE: 48423500 -239.933 511.163 -401.72 511.163 -427.76 -61.3039 -401.72 -61.3039 -33.0183 GPRESSURE: 48423500 -165.243 443.377 -359.791 472.198 -339.743 -152.364 -183.754 77.8289 -53.3818 PRESSAVG: 48423500 -30.4281 7.95755 30.3582 7.95755 19.8489 -1.80372 30.3582 -1.80372 23.8111 GPRESSAVG: 48423500 -28.0875 9.94926 30.2678 8.76078 20.9403 -1.16284 34.7121 -3.09041 23.8431 TIMING: 48423500 CPU: 63272.5, 0.00840241/step Wall: 63272.5, 0.00840241/step, 3.67956 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48423500 1854.8307 10403.5204 6844.7857 93.3580 -67451.7814 -1012.3300 0.0000 0.0000 21983.4693 -27284.1475 310.6595 -49267.6167 -27114.6580 310.2997 -233.5707 -186.1226 309342.3151 4.4106 5.5653 PRESSURE: 48424000 -129.643 -130.68 136.349 -130.68 -57.2822 -326.856 136.349 -326.856 -114.917 GPRESSURE: 48424000 -36.9664 -230.064 93.4017 92.2245 -70.3951 -420.638 101.336 -434.688 -49.8386 PRESSAVG: 48424000 63.4683 22.8418 -18.8391 22.8418 -48.1174 -49.8259 -18.8391 -49.8259 -26.4082 GPRESSAVG: 48424000 62.5611 24.5237 -18.5798 22.7818 -47.5384 -53.2248 -18.6485 -49.9482 -27.0591 TIMING: 48424000 CPU: 63276.7, 0.00843279/step Wall: 63276.7, 0.00843279/step, 3.69169 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48424000 1864.1096 10324.5987 6818.6541 79.3077 -67645.0870 -705.1390 0.0000 0.0000 21912.6312 -27350.9246 309.6585 -49263.5559 -27181.0629 309.5746 -100.6141 -52.4000 311312.0995 -3.6857 -4.0121 LDB: ============= START OF LOAD BALANCING ============== 63281.5 LDB: ============== END OF LOAD BALANCING =============== 63281.5 LDB: =============== DONE WITH MIGRATION ================ 63281.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63281.9 LDB: Largest compute 2942 load 0.039343 is 13.2% of average load 0.297176 LDB: Average compute 0.010228 is 3.4% of average load 0.297176 LDB: TIME 63281.9 LOAD: AVG 0.297176 MAX 0.321268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63281.9 LOAD: AVG 0.297176 MAX 0.321268 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63281.9 LOAD: AVG 0.297176 MAX 0.312786 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63281.9 LDB: =============== DONE WITH MIGRATION ================ 63281.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48424500 317.844 -114.575 -492.189 -114.575 456.703 -100.191 -492.189 -100.191 405.633 GPRESSURE: 48424500 483.632 205.295 -505.807 -37.2951 461.19 -123.355 -493.284 -65.9061 253.574 PRESSAVG: 48424500 -32.0844 73.367 -53.3991 73.367 32.5558 -42.8064 -53.3991 -42.8064 0.289154 GPRESSAVG: 48424500 -33.8381 72.3927 -53.4251 72.9168 33.4454 -41.8712 -51.8661 -43.1647 1.36953 TIMING: 48424500 CPU: 63281, 0.00846796/step Wall: 63281, 0.00846796/step, 3.70591 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48424500 1858.7185 10306.8295 6836.2952 99.5845 -67910.5970 -479.5555 0.0000 0.0000 22027.9309 -27260.7938 311.2878 -49288.7247 -27082.3347 310.4872 393.3931 399.4656 311072.7593 0.2535 0.3256 WRITING COORDINATES TO DCD FILE AT STEP 48425000 WRITING COORDINATES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48425000 -152.81 100.501 -1.22437 100.501 44.301 -35.4823 -1.22437 -35.4823 34.0112 GPRESSURE: 48425000 -113.165 -69.568 11.1607 68.2967 90.7286 15.5962 -187.093 -89.6844 -32.7608 PRESSAVG: 48425000 37.8596 36.6619 20.5993 36.6619 -47.4365 -59.0495 20.5993 -59.0495 7.91308 GPRESSAVG: 48425000 38.028 37.7133 19.7008 37.086 -45.7613 -60.5574 19.2713 -59.1121 9.30366 TIMING: 48425000 CPU: 63285.2, 0.008409/step Wall: 63285.2, 0.008409/step, 3.67894 hours remaining, 3852.328125 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: 48425000 1883.2463 10433.9695 6845.3238 76.1653 -67578.4928 -896.1917 0.0000 0.0000 22056.0494 -27179.9302 311.6852 -49235.9796 -27007.3649 310.1303 -24.8326 -18.3992 310072.9490 -0.5546 0.5235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48425000 PRESSURE: 48425500 -480.845 219.107 68.259 219.107 -119.649 -46.5353 68.259 -46.5353 -182.006 GPRESSURE: 48425500 -608.947 222.493 -39.7703 204.939 -92.6771 -117.234 67.7868 -157.867 -33.9193 PRESSAVG: 48425500 44.9457 48.2674 33.2386 48.2674 4.90874 -57.8123 33.2386 -57.8123 67.7478 GPRESSAVG: 48425500 44.4868 51.1652 36.0982 47.4846 6.51042 -56.4753 34.0088 -59.4423 67.692 TIMING: 48425500 CPU: 63289.4, 0.00842709/step Wall: 63289.4, 0.00842709/step, 3.68568 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48425500 1913.6299 10419.0041 6836.9681 84.4503 -67744.1346 -720.2983 0.0000 0.0000 22091.2798 -27119.1007 312.1830 -49210.3805 -26936.2309 311.9951 -260.8333 -245.1813 310172.8236 39.2007 39.5631 LDB: ============= START OF LOAD BALANCING ============== 63295 LDB: ============== END OF LOAD BALANCING =============== 63295 LDB: =============== DONE WITH MIGRATION ================ 63295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63295.3 LDB: Largest compute 2936 load 0.039008 is 13.1% of average load 0.297505 LDB: Average compute 0.010206 is 3.4% of average load 0.297505 LDB: TIME 63295.3 LOAD: AVG 0.297505 MAX 0.318803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63295.3 LOAD: AVG 0.297505 MAX 0.318803 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63295.3 LOAD: AVG 0.297505 MAX 0.313165 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63295.3 LDB: =============== DONE WITH MIGRATION ================ 63295.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48426000 20.1014 -151.15 -239.673 -151.15 281.33 231.733 -239.673 231.733 -245.332 GPRESSURE: 48426000 -81.9265 -74.4691 -273.237 -4.5092 377.202 333.125 -221.572 7.55333 -149.671 PRESSAVG: 48426000 -26.4302 -50.4506 -48.6263 -50.4506 34.1773 4.17066 -48.6263 4.17066 -2.60995 GPRESSAVG: 48426000 -27.0024 -50.927 -50.1041 -51.1859 30.6978 5.35336 -47.5886 3.15397 -3.38962 TIMING: 48426000 CPU: 63293.6, 0.00844543/step Wall: 63293.6, 0.00844543/step, 3.69253 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48426000 1880.6534 10351.6452 6777.5289 73.4733 -67739.4611 -625.0374 0.0000 0.0000 21951.4164 -27329.7813 310.2065 -49281.1977 -27153.4884 311.1780 18.6998 48.5348 309987.0565 1.7124 0.1020 PRESSURE: 48426500 -5.08248 226.592 -57.5021 226.592 826.043 451.683 -57.5021 451.683 675.153 GPRESSURE: 48426500 92.7416 486.789 166.537 322.101 751.092 335.732 -167.338 375.534 643.924 PRESSAVG: 48426500 26.2338 -15.9234 -30.5698 -15.9234 -0.7531 37.8044 -30.5698 37.8044 10.4859 GPRESSAVG: 48426500 25.1572 -14.1872 -30.6292 -16.9261 2.77267 38.4551 -31.6517 35.861 10.4058 TIMING: 48426500 CPU: 63297.8, 0.00844795/step Wall: 63297.8, 0.00844795/step, 3.69246 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48426500 1832.7230 10258.3918 6827.4009 80.5928 -67977.4134 -571.5551 0.0000 0.0000 21808.2418 -27741.6182 308.1833 -49549.8600 -27575.3538 309.5793 498.7045 495.9192 310771.9437 11.9889 12.7785 PRESSURE: 48427000 56.7994 250.518 -294.488 250.518 -136.566 -392.945 -294.488 -392.945 -504.667 GPRESSURE: 48427000 52.1567 227.73 -242.124 31.3664 -16.0718 -457.245 -165.522 -223.628 -506.813 PRESSAVG: 48427000 29.5976 54.0027 0.736022 54.0027 51.0819 -17.4513 0.736022 -17.4513 -4.07351 GPRESSAVG: 48427000 26.7635 53.9367 0.00787772 53.2894 49.6029 -15.7742 1.03196 -17.5324 -3.43856 TIMING: 48427000 CPU: 63302.1, 0.00845942/step Wall: 63302.1, 0.00845942/step, 3.6963 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48427000 1900.7676 10365.0165 6834.4239 92.9486 -67966.2190 -661.5781 0.0000 0.0000 21736.8015 -27697.8390 307.1737 -49434.6405 -27530.1956 307.8566 -194.8111 -156.9094 309222.1622 25.5353 24.3093 PRESSURE: 48427500 -38.2172 -311.534 28.6833 -311.534 720.638 -101.091 28.6833 -101.091 229.849 GPRESSURE: 48427500 -232 -212.579 1.23041 -136.82 914.511 -6.94688 -18.3361 -161.338 251.09 PRESSAVG: 48427500 -19.974 50.6427 53.0837 50.6427 64.126 41.5069 53.0837 41.5069 -7.50007 GPRESSAVG: 48427500 -21.4694 50.2967 53.7271 50.8301 65.5564 41.9614 52.5079 38.4623 -9.54751 TIMING: 48427500 CPU: 63306.3, 0.00841264/step Wall: 63306.3, 0.00841263/step, 3.67469 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48427500 1850.2956 10270.7083 6818.7408 81.7793 -67958.0540 -679.6113 0.0000 0.0000 21831.4392 -27784.7022 308.5111 -49616.1413 -27616.1726 308.4497 304.0897 311.2004 308857.4398 12.2173 11.5132 LDB: ============= START OF LOAD BALANCING ============== 63308.5 LDB: ============== END OF LOAD BALANCING =============== 63308.5 LDB: =============== DONE WITH MIGRATION ================ 63308.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63308.8 LDB: Largest compute 144 load 0.040224 is 13.4% of average load 0.299277 LDB: Average compute 0.010285 is 3.4% of average load 0.299277 LDB: TIME 63308.8 LOAD: AVG 0.299277 MAX 0.319262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63308.8 LOAD: AVG 0.299277 MAX 0.319262 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63308.8 LOAD: AVG 0.299277 MAX 0.315125 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63308.9 LDB: =============== DONE WITH MIGRATION ================ 63308.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48428000 -160.596 -104.771 30.7357 -104.771 230.761 387.696 30.7357 387.696 -92.1598 GPRESSURE: 48428000 -188.399 -290.757 102.226 -76.7706 355.379 388.507 40.3038 437.571 -161.629 PRESSAVG: 48428000 18.7818 32.8427 -15.4158 32.8427 23.7282 27.5033 -15.4158 27.5033 18.3194 GPRESSAVG: 48428000 20.0473 33.31 -15.9471 33.4884 20.4977 26.8009 -15.3313 27.9416 18.1247 TIMING: 48428000 CPU: 63310.5, 0.00848264/step Wall: 63310.5, 0.00848264/step, 3.70409 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48428000 1851.9987 10326.9940 6810.3958 84.7210 -68108.5838 -482.4398 0.0000 0.0000 22090.2426 -27426.6715 312.1684 -49516.9142 -27253.6520 309.2843 -7.3318 1.7836 310959.1697 20.2765 19.5566 PRESSURE: 48428500 -273.127 54.4934 -196.631 54.4934 -13.6228 -124.532 -196.631 -124.532 26.8451 GPRESSURE: 48428500 -48.0733 -145.065 -175.361 19.8685 -80.2455 -99.4542 -212.895 -141.564 -89.6533 PRESSAVG: 48428500 14.8635 62.3374 -6.87509 62.3374 16.7297 -1.36549 -6.87509 -1.36549 -7.9867 GPRESSAVG: 48428500 13.4877 63.5148 -9.44963 61.9313 17.8412 -1.9166 -7.61578 -0.089215 -8.16107 TIMING: 48428500 CPU: 63314.7, 0.0084397/step Wall: 63314.7, 0.0084397/step, 3.68416 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48428500 1824.3789 10393.6543 6896.9749 94.8577 -67506.8160 -925.8791 0.0000 0.0000 22029.6413 -27193.1881 311.3120 -49222.8294 -27017.4097 311.0060 -86.6347 -72.6574 311000.2352 7.8688 7.7226 PRESSURE: 48429000 388.83 -220.853 58.2917 -220.853 67.0164 252.115 58.2917 252.115 -17.5503 GPRESSURE: 48429000 393.726 -227.766 147.059 -113.311 226.699 179.615 68.9943 401.519 -100.565 PRESSAVG: 48429000 -19.3061 30.5301 -26.9238 30.5301 -32.9136 -20.9425 -26.9238 -20.9425 6.68285 GPRESSAVG: 48429000 -19.4496 29.5184 -26.3675 32.0342 -32.9688 -20.2318 -23.9384 -21.2274 8.84932 TIMING: 48429000 CPU: 63318.9, 0.00841681/step Wall: 63318.9, 0.00841681/step, 3.673 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48429000 1828.9499 10362.9476 6848.1086 92.4608 -67731.8195 -658.0880 0.0000 0.0000 21918.8536 -27338.5869 309.7464 -49257.4406 -27158.0688 310.6310 146.0986 173.2868 310361.3443 -15.1789 -14.5230 LDB: ============= START OF LOAD BALANCING ============== 63322 LDB: ============== END OF LOAD BALANCING =============== 63322 LDB: =============== DONE WITH MIGRATION ================ 63322 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63322.4 LDB: Largest compute 3203 load 0.037667 is 12.6% of average load 0.299159 LDB: Average compute 0.010265 is 3.4% of average load 0.299159 LDB: TIME 63322.4 LOAD: AVG 0.299159 MAX 0.32021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63322.4 LOAD: AVG 0.299159 MAX 0.32021 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63322.4 LOAD: AVG 0.299159 MAX 0.315156 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63322.4 LDB: =============== DONE WITH MIGRATION ================ 63322.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48429500 -13.0038 138.488 373.209 138.488 -295.173 -49.9026 373.209 -49.9026 -525.254 GPRESSURE: 48429500 -94.1531 125.732 498.774 149.164 -199.412 91.3961 428.586 -170.874 -486.214 PRESSAVG: 48429500 17.3624 30.3361 -17.6619 30.3361 -35.4816 5.47843 -17.6619 5.47843 -9.59165 GPRESSAVG: 48429500 15.5621 34.9756 -18.9579 28.1481 -36.6185 4.81274 -18.8508 3.36297 -10.5748 TIMING: 48429500 CPU: 63323.2, 0.00847692/step Wall: 63323.2, 0.00847692/step, 3.69805 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48429500 1890.1630 10521.6936 6777.4305 78.2040 -68050.9661 -602.5619 0.0000 0.0000 21930.3507 -27455.6863 309.9089 -49386.0370 -27290.2215 310.8056 -277.8103 -259.9263 309257.2764 -9.2370 -10.5437 WRITING COORDINATES TO DCD FILE AT STEP 48430000 WRITING COORDINATES TO RESTART FILE AT STEP 48430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48430000 75.0578 53.9376 368.864 53.9376 118.98 25.3158 368.864 25.3158 14.0613 GPRESSURE: 48430000 56.4953 -94.7176 197.209 237.285 160.925 33.3357 486.937 26.5817 61.2245 PRESSAVG: 48430000 31.3462 -2.7774 52.8737 -2.7774 -26.1031 21.5278 52.8737 21.5278 24.3965 GPRESSAVG: 48430000 34.8831 -4.17685 52.7607 -2.18785 -26.3841 20.029 53.8072 22.8958 22.138 TIMING: 48430000 CPU: 63327.4, 0.0085063/step Wall: 63327.4, 0.00850629/step, 3.70969 hours remaining, 3852.328125 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: 48430000 1943.8985 10395.3570 6789.8349 78.2006 -67637.0369 -822.0959 0.0000 0.0000 21929.3717 -27322.4702 309.8950 -49251.8419 -27158.2419 310.0690 69.3665 92.8817 310013.3535 9.8799 10.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48430000 PRESSURE: 48430500 505.135 122.158 154.944 122.158 400.241 189.13 154.944 189.13 -216.042 GPRESSURE: 48430500 421.817 132.394 143.578 194.153 597.169 12.2229 106.78 190.813 -246.516 PRESSAVG: 48430500 -2.88267 35.7545 16.7746 35.7545 3.62011 33.512 16.7746 33.512 23.0809 GPRESSAVG: 48430500 -3.67471 34.893 17.9772 36.3678 5.78009 34.5413 16.983 33.7565 23.3911 TIMING: 48430500 CPU: 63331.6, 0.00842592/step Wall: 63331.6, 0.00842593/step, 3.67347 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48430500 1868.7880 10324.3837 6775.8018 75.9606 -67628.6987 -700.4983 0.0000 0.0000 22018.4824 -27265.7806 311.1543 -49284.2630 -27100.5969 311.1934 229.7778 257.4900 310083.7524 7.9394 8.4988 LDB: ============= START OF LOAD BALANCING ============== 63335.6 LDB: ============== END OF LOAD BALANCING =============== 63335.6 LDB: =============== DONE WITH MIGRATION ================ 63335.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63335.9 LDB: Largest compute 952 load 0.040080 is 13.4% of average load 0.298711 LDB: Average compute 0.010263 is 3.4% of average load 0.298711 LDB: TIME 63335.9 LOAD: AVG 0.298711 MAX 0.316566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63335.9 LOAD: AVG 0.298711 MAX 0.316566 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63335.9 LOAD: AVG 0.298711 MAX 0.31509 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63335.9 LDB: =============== DONE WITH MIGRATION ================ 63335.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48431000 64.5344 -38.7321 56.5572 -38.7321 104.081 -212.322 56.5572 -212.322 402.36 GPRESSURE: 48431000 225.724 -266.238 -3.98766 -170.513 90.4928 -223.548 177.84 -139.672 304.321 PRESSAVG: 48431000 7.2228 44.3798 -38.8735 44.3798 -30.5941 71.2454 -38.8735 71.2454 -14.3759 GPRESSAVG: 48431000 9.35967 43.9792 -38.7678 44.9243 -33.0119 70.3933 -36.141 71.3523 -14.8325 TIMING: 48431000 CPU: 63335.9, 0.0084611/step Wall: 63335.9, 0.00846109/step, 3.68763 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48431000 1842.2789 10365.9342 6792.9633 83.6219 -67791.6957 -606.3464 0.0000 0.0000 21896.2825 -27416.9613 309.4274 -49313.2438 -27247.8544 310.2428 190.3254 206.8460 309070.4289 -12.5824 -12.8282 PRESSURE: 48431500 -264.909 208.955 34.4107 208.955 201.645 32.2137 34.4107 32.2137 -53.8361 GPRESSURE: 48431500 -154.115 60.2034 -94.6405 170.428 149.79 -109.932 59.4463 245.193 -1.12451 PRESSAVG: 48431500 26.3416 40.4082 44.9016 40.4082 -57.1134 -43.7308 44.9016 -43.7308 10.8732 GPRESSAVG: 48431500 26.3441 42.8373 45.1677 40.426 -57.1528 -43.5289 46.1906 -45.5743 11.4293 TIMING: 48431500 CPU: 63340.1, 0.00842663/step Wall: 63340.1, 0.00842663/step, 3.67144 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48431500 1864.8010 10349.8847 6762.5583 83.2864 -67582.6904 -693.6982 0.0000 0.0000 21824.8169 -27391.0413 308.4175 -49215.8581 -27227.5579 309.8920 -39.0335 -1.8163 310268.2346 -6.6329 -6.4598 PRESSURE: 48432000 407.111 241.262 -256.622 241.262 617.261 -200.942 -256.622 -200.942 -360.163 GPRESSURE: 48432000 344.618 278.378 -263.547 89.1747 695.553 -141.578 -232.65 -166.096 -264.901 PRESSAVG: 48432000 -27.4682 72.6546 -64.1094 72.6546 31.5187 -11.4562 -64.1094 -11.4562 11.7994 GPRESSAVG: 48432000 -28.2354 74.6844 -63.3644 70.3997 31.429 -11.6892 -64.9504 -10.9706 13.9129 TIMING: 48432000 CPU: 63344.3, 0.00842698/step Wall: 63344.3, 0.00842698/step, 3.67042 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48432000 1884.5875 10199.2816 6751.1710 75.3077 -67929.2184 -601.0857 0.0000 0.0000 21890.4171 -27729.5391 309.3445 -49619.9562 -27563.8619 308.8827 221.4032 258.4233 309479.7529 5.2833 5.7022 LDB: ============= START OF LOAD BALANCING ============== 63349.1 LDB: ============== END OF LOAD BALANCING =============== 63349.1 LDB: =============== DONE WITH MIGRATION ================ 63349.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63349.4 LDB: Largest compute 952 load 0.039799 is 13.3% of average load 0.299106 LDB: Average compute 0.010255 is 3.4% of average load 0.299106 LDB: TIME 63349.4 LOAD: AVG 0.299106 MAX 0.325254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63349.4 LOAD: AVG 0.299106 MAX 0.325254 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63349.4 LOAD: AVG 0.299106 MAX 0.315178 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63349.4 LDB: =============== DONE WITH MIGRATION ================ 63349.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48432500 -606.965 -322.934 -149.57 -322.934 149.586 -171.998 -149.57 -171.998 75.1054 GPRESSURE: 48432500 -510.706 -234.917 -145.781 -99.1286 185.752 -72.0185 101.874 -182.472 5.35137 PRESSAVG: 48432500 -39.8418 -23.0591 -59.3489 -23.0591 52.2139 -59.2247 -59.3489 -59.2247 -6.61721 GPRESSAVG: 48432500 -39.9747 -23.4645 -61.0026 -21.2824 52.2651 -58.5807 -58.2887 -56.9335 -6.25463 TIMING: 48432500 CPU: 63348.6, 0.00850633/step Wall: 63348.6, 0.00850633/step, 3.7038 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48432500 1823.4079 10220.4319 6782.6293 77.2113 -67913.7881 -682.0980 0.0000 0.0000 21867.4078 -27824.7979 309.0194 -49692.2057 -27660.8439 308.4520 -127.4247 -106.5342 309763.7418 1.9183 2.0119 PRESSURE: 48433000 -466.443 53.2192 -110.507 53.2192 13.1151 -143.847 -110.507 -143.847 -485.25 GPRESSURE: 48433000 -390.443 221.148 -28.1606 79.7741 74.6157 -20.3607 -258.308 -9.57211 -537.902 PRESSAVG: 48433000 -33.5728 -8.75392 20.6627 -8.75392 -23.8944 -21.3697 20.6627 -21.3697 -1.64447 GPRESSAVG: 48433000 -33.1334 -8.98307 23.3882 -9.10201 -27.4831 -22.0505 19.9563 -21.6673 -2.35375 TIMING: 48433000 CPU: 63352.8, 0.00841105/step Wall: 63352.8, 0.00841105/step, 3.66114 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48433000 1889.4660 10422.5954 6741.4654 85.0352 -67901.4773 -803.6968 0.0000 0.0000 21797.9680 -27768.6442 308.0381 -49566.6122 -27585.6579 308.4014 -312.8592 -284.5764 310399.7696 -19.7039 -20.9901 PRESSURE: 48433500 -131.427 -360.5 -203.007 -360.5 -361.229 -95.1209 -203.007 -95.1209 -227.194 GPRESSURE: 48433500 17.4801 -335.849 -533.244 -226.749 -474.693 18.6922 -182.349 126.275 -195.775 PRESSAVG: 48433500 -50.7914 33.8038 -1.94788 33.8038 70.3145 -2.17393 -1.94788 -2.17393 23.4693 GPRESSAVG: 48433500 -52.6769 33.3541 -3.06643 32.4709 70.5859 -2.00107 -0.782351 -0.276166 23.9065 TIMING: 48433500 CPU: 63357, 0.0084358/step Wall: 63357, 0.0084358/step, 3.67074 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48433500 1867.7185 10221.9519 6810.6284 77.1862 -67838.8300 -834.7094 0.0000 0.0000 21931.2838 -27764.7706 309.9220 -49696.0545 -27576.0567 308.3447 -239.9498 -217.6627 311162.3670 14.3308 13.9385 LDB: ============= START OF LOAD BALANCING ============== 63362.6 LDB: ============== END OF LOAD BALANCING =============== 63362.6 LDB: =============== DONE WITH MIGRATION ================ 63362.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63362.9 LDB: Largest compute 952 load 0.039806 is 13.3% of average load 0.299496 LDB: Average compute 0.010254 is 3.4% of average load 0.299496 LDB: TIME 63362.9 LOAD: AVG 0.299496 MAX 0.326403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63362.9 LOAD: AVG 0.299496 MAX 0.326403 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63362.9 LOAD: AVG 0.299496 MAX 0.315891 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63362.9 LDB: =============== DONE WITH MIGRATION ================ 63362.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48434000 146.127 -310.064 226.95 -310.064 -408.074 205.914 226.95 205.914 210.529 GPRESSURE: 48434000 90.1475 -196.251 239.489 -205.129 -252.196 64.8471 305.104 63.4602 221.425 PRESSAVG: 48434000 35.2042 15.2978 -24.4783 15.2978 -33.6991 29.6903 -24.4783 29.6903 33.4614 GPRESSAVG: 48434000 37.266 13.8328 -24.4662 15.5544 -32.4025 29.3995 -23.296 29.2405 31.2302 TIMING: 48434000 CPU: 63361.2, 0.0084567/step Wall: 63361.2, 0.0084567/step, 3.67866 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48434000 1857.1121 10419.1360 6722.4916 87.6090 -67755.2759 -777.4548 0.0000 0.0000 22061.3899 -27384.9922 311.7606 -49446.3820 -27211.9558 309.2187 -17.1395 19.7924 308792.7069 11.6555 12.0312 PRESSURE: 48434500 370.531 -306.71 11.8987 -306.71 499.029 108.069 11.8987 108.069 -226.565 GPRESSURE: 48434500 461.505 -231.343 -93.0122 -331.165 417.481 220.684 -7.17191 -66.3227 -158.911 PRESSAVG: 48434500 11.3715 23.1906 -17.5772 23.1906 -8.06857 7.60354 -17.5772 7.60354 3.17284 GPRESSAVG: 48434500 10.3604 23.4774 -17.1758 23.2958 -8.99446 9.18839 -15.671 6.33105 4.4425 TIMING: 48434500 CPU: 63365.4, 0.00843068/step Wall: 63365.4, 0.00843068/step, 3.66618 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48434500 1834.8818 10462.3670 6774.5694 93.3684 -67769.6285 -585.1413 0.0000 0.0000 21887.8982 -27301.6850 309.3089 -49189.5832 -27134.3712 310.5066 214.3314 240.0252 310466.7634 2.1586 1.9361 WRITING COORDINATES TO DCD FILE AT STEP 48435000 WRITING COORDINATES TO RESTART FILE AT STEP 48435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48435000 -517.624 -113.746 -247.341 -113.746 78.8861 122.811 -247.341 122.811 -168.891 GPRESSURE: 48435000 -381.197 50.2328 -389.067 -311.223 154.116 -5.22509 -227.779 87.6726 -275.954 PRESSAVG: 48435000 5.29782 12.0823 29.2349 12.0823 -3.85148 -28.5351 29.2349 -28.5351 17.2096 GPRESSAVG: 48435000 6.437 11.8619 29.6351 12.0163 -2.60288 -29.5263 26.8049 -27.4294 16.0602 TIMING: 48435000 CPU: 63369.7, 0.00850883/step Wall: 63369.7, 0.00850883/step, 3.69898 hours remaining, 3852.328125 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: 48435000 1870.5358 10261.8701 6794.6800 71.2948 -67710.8671 -523.3198 0.0000 0.0000 22148.8467 -27086.9595 312.9965 -49235.8062 -26915.4049 310.6897 -202.5430 -167.6784 311309.5827 6.2186 6.6315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48435000 PRESSURE: 48435500 121.303 210.149 -72.3816 210.149 22.6884 171.038 -72.3816 171.038 691.275 GPRESSURE: 48435500 167.48 363.187 -106.378 64.7844 11.109 203.868 18.5513 -52.1715 690.773 PRESSAVG: 48435500 -68.5899 -25.4846 15.8675 -25.4846 89.0105 -52.859 15.8675 -52.859 4.10069 GPRESSAVG: 48435500 -70.3847 -24.4416 15.8318 -26.9105 91.3815 -53.4756 17.3952 -52.7658 5.3889 TIMING: 48435500 CPU: 63373.9, 0.0084283/step Wall: 63373.9, 0.0084283/step, 3.6628 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48435500 1889.1003 10373.9812 6784.0017 97.2845 -67815.5327 -545.6506 0.0000 0.0000 21976.4588 -27240.3569 310.5604 -49216.8157 -27071.8766 310.9339 278.4222 289.7873 311459.8346 8.1738 8.7952 LDB: ============= START OF LOAD BALANCING ============== 63376.1 LDB: ============== END OF LOAD BALANCING =============== 63376.1 LDB: =============== DONE WITH MIGRATION ================ 63376.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63376.5 LDB: Largest compute 754 load 0.040161 is 13.5% of average load 0.297872 LDB: Average compute 0.010212 is 3.4% of average load 0.297872 LDB: TIME 63376.5 LOAD: AVG 0.297872 MAX 0.323591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63376.5 LOAD: AVG 0.297872 MAX 0.323591 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63376.5 LOAD: AVG 0.297872 MAX 0.31374 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63376.5 LDB: =============== DONE WITH MIGRATION ================ 63376.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48436000 -78.3762 -87.8834 -101.402 -87.8834 160.755 -50.288 -101.402 -50.288 -38.7702 GPRESSURE: 48436000 131.387 -168.484 -43.221 -62.2 210.521 -68.8185 32.1412 -40.2076 -197.108 PRESSAVG: 48436000 12.6025 3.46747 18.9925 3.46747 34.6628 20.1973 18.9925 20.1973 37.6568 GPRESSAVG: 48436000 13.9571 4.14283 17.8479 5.23463 34.0386 19.9881 20.037 21.5259 36.8407 TIMING: 48436000 CPU: 63378.1, 0.00848028/step Wall: 63378.1, 0.00848028/step, 3.68421 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48436000 1875.4158 10326.8258 6771.4559 74.1573 -67449.1897 -637.5740 0.0000 0.0000 22113.9864 -26924.9225 312.5039 -49038.9089 -26765.5261 311.2464 14.5361 48.2666 313050.3690 28.3074 28.2788 PRESSURE: 48436500 -152.904 403.167 -270.685 403.167 -113.798 -322.371 -270.685 -322.371 221.186 GPRESSURE: 48436500 -9.6381 393.012 -286.294 188.418 -44.8912 -346.041 -148.598 -455.039 72.3032 PRESSAVG: 48436500 -29.0964 11.6938 45.319 11.6938 53.9854 -11.1523 45.319 -11.1523 5.42523 GPRESSAVG: 48436500 -27.908 15.7363 47.8934 11.0084 55.9084 -10.8938 45.5289 -13.2831 2.8441 TIMING: 48436500 CPU: 63382.4, 0.00845225/step Wall: 63382.4, 0.00845225/step, 3.67086 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48436500 1863.9697 10414.4052 6786.8892 83.0027 -67579.2989 -591.4304 0.0000 0.0000 22133.6200 -26888.8426 312.7814 -49022.4625 -26718.8871 312.5253 -15.1718 5.9246 312170.3399 10.1047 10.2815 PRESSURE: 48437000 375.445 -109.437 80.691 -109.437 112.373 -54.4714 80.691 -54.4714 -43.6564 GPRESSURE: 48437000 387.067 -151.644 32.2111 -218.422 19.2758 9.06014 16.6764 101.969 110.155 PRESSAVG: 48437000 55.7497 56.1382 -24.293 56.1382 -44.6878 17.0496 -24.293 17.0496 3.32565 GPRESSAVG: 48437000 55.3862 56.8534 -25.2978 58.3662 -44.7434 18.6271 -25.0868 18.385 4.66343 TIMING: 48437000 CPU: 63386.6, 0.00843591/step Wall: 63386.6, 0.00843591/step, 3.66259 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48437000 1944.3756 10496.0045 6800.7473 88.9700 -67727.2446 -551.7630 0.0000 0.0000 21728.2816 -27220.6287 307.0533 -48948.9103 -27055.6892 312.0301 148.0537 172.1660 312313.0700 4.7958 5.1021 LDB: ============= START OF LOAD BALANCING ============== 63389.7 LDB: ============== END OF LOAD BALANCING =============== 63389.7 LDB: =============== DONE WITH MIGRATION ================ 63389.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63390 LDB: Largest compute 952 load 0.039012 is 13.1% of average load 0.297742 LDB: Average compute 0.010205 is 3.4% of average load 0.297742 LDB: TIME 63390 LOAD: AVG 0.297742 MAX 0.325048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63390 LOAD: AVG 0.297742 MAX 0.325048 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63390 LOAD: AVG 0.297742 MAX 0.313961 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63390 LDB: =============== DONE WITH MIGRATION ================ 63390 Info: useSync: 1 useProxySync: 0 PRESSURE: 48437500 -199.947 -65.483 -6.68328 -65.483 -191.472 377.029 -6.68328 377.029 97.7123 GPRESSURE: 48437500 -54.1106 -156.021 7.10766 -41.8636 -306.015 296.917 133.573 293.253 138.844 PRESSAVG: 48437500 -38.626 43.6808 -40.0209 43.6808 39.7476 -42.3095 -40.0209 -42.3095 -8.91762 GPRESSAVG: 48437500 -37.3288 44.1842 -38.6751 42.9387 37.887 -43.1257 -38.7398 -43.1905 -8.84944 TIMING: 48437500 CPU: 63390.8, 0.0084136/step Wall: 63390.8, 0.0084136/step, 3.65173 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48437500 1831.2232 10320.4652 6795.6464 76.7631 -67578.5528 -514.6543 0.0000 0.0000 21753.2698 -27315.8395 307.4064 -49069.1093 -27147.5503 310.0533 -97.9022 -73.7608 313521.2134 -2.5987 -2.7637 PRESSURE: 48438000 30.3075 200.295 438.777 200.295 46.2285 198.217 438.777 198.217 311.617 GPRESSURE: 48438000 160.308 84.4745 570.919 229.217 39.4283 -22.219 344.305 298.548 215.866 PRESSAVG: 48438000 -35.2683 45.7474 66.5989 45.7474 51.7007 33.4846 66.5989 33.4846 21.4099 GPRESSAVG: 48438000 -35.4098 44.7859 68.963 47.8332 52.1709 31.652 65.7315 34.8996 19.8787 TIMING: 48438000 CPU: 63395, 0.00844105/step Wall: 63395, 0.00844105/step, 3.66248 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48438000 1877.8567 10387.7358 6780.0047 76.9422 -67767.9337 -769.4503 0.0000 0.0000 22034.0594 -27380.7852 311.3744 -49414.8446 -27210.8594 310.6436 129.3842 138.5338 309504.4757 12.6141 12.2132 PRESSURE: 48438500 118.989 -133.757 357.079 -133.757 -151.158 189.038 357.079 189.038 240.445 GPRESSURE: 48438500 224.067 -66.9825 275.977 3.26357 -214.831 1.71746 360.31 203.882 225.754 PRESSAVG: 48438500 -47.6852 31.3185 -12.0192 31.3185 35.9976 40.5495 -12.0192 40.5495 -6.95218 GPRESSAVG: 48438500 -49.1773 29.9482 -11.2414 29.0104 35.3723 40.3358 -13.5631 39.6495 -5.95297 TIMING: 48438500 CPU: 63399.2, 0.00845093/step Wall: 63399.2, 0.00845093/step, 3.66559 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48438500 1791.8074 10414.6204 6828.7913 78.9391 -67752.0638 -574.9270 0.0000 0.0000 21928.2745 -27284.5581 309.8795 -49212.8327 -27114.5274 309.9720 69.4252 78.3297 310876.2012 -6.2133 -6.5860 LDB: ============= START OF LOAD BALANCING ============== 63403.2 LDB: ============== END OF LOAD BALANCING =============== 63403.2 LDB: =============== DONE WITH MIGRATION ================ 63403.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63403.5 LDB: Largest compute 144 load 0.039957 is 13.4% of average load 0.297171 LDB: Average compute 0.010208 is 3.4% of average load 0.297171 LDB: TIME 63403.5 LOAD: AVG 0.297171 MAX 0.31909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63403.5 LOAD: AVG 0.297171 MAX 0.31909 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63403.5 LOAD: AVG 0.297171 MAX 0.31325 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63403.5 LDB: =============== DONE WITH MIGRATION ================ 63403.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48439000 171.214 -11.6211 553.878 -11.6211 509.058 142.867 553.878 142.867 -169.488 GPRESSURE: 48439000 371.025 -104.743 412.15 106.785 295.589 98.782 506.404 -28.2711 -129.273 PRESSAVG: 48439000 -20.2001 61.0871 -25.9102 61.0871 -13.8658 1.19174 -25.9102 1.19174 -12.9351 GPRESSAVG: 48439000 -22.1238 62.8301 -27.4234 60.2669 -13.7002 1.19177 -25.7274 1.32721 -11.02 TIMING: 48439000 CPU: 63403.5, 0.00849338/step Wall: 63403.5, 0.00849338/step, 3.68283 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48439000 1847.3610 10386.2298 6848.2606 88.5321 -68106.5625 -514.1284 0.0000 0.0000 21899.1863 -27551.1210 309.4685 -49450.3073 -27378.4310 309.0673 170.2612 179.1139 309515.5396 -15.6670 -15.6147 PRESSURE: 48439500 -4.54368 -117.938 326.739 -117.938 -322.149 -91.7503 326.739 -91.7503 144.74 GPRESSURE: 48439500 -74.8734 -261.753 453.335 -247.035 -255.07 -208.792 1.44299 -72.8172 170.98 PRESSAVG: 48439500 34.3662 40.8388 -34.1265 40.8388 -5.70106 -1.6101 -34.1265 -1.6101 -5.39568 GPRESSAVG: 48439500 34.5172 41.661 -34.3337 41.7019 -4.05774 -2.03999 -36.1392 -3.3912 -6.7047 TIMING: 48439500 CPU: 63407.7, 0.00847672/step Wall: 63407.7, 0.00847672/step, 3.67442 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48439500 1820.9204 10298.5343 6842.3430 90.9510 -67584.2543 -790.0474 0.0000 0.0000 21863.0906 -27458.4624 308.9584 -49321.5530 -27285.9406 309.2598 -60.6509 -52.9879 310364.0376 7.7565 7.9182 WRITING COORDINATES TO DCD FILE AT STEP 48440000 WRITING COORDINATES TO RESTART FILE AT STEP 48440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48440000 -366.922 20.266 380.347 20.266 530.214 -773.74 380.347 -773.74 -73.4316 GPRESSURE: 48440000 -265.126 -41.3323 424.972 10.6896 359.669 -812.306 390.411 -742.943 -8.65412 PRESSAVG: 48440000 19.2058 2.09213 -42.03 2.09213 -31.1083 -55.6268 -42.03 -55.6268 9.66171 GPRESSAVG: 48440000 19.4396 1.22619 -40.5048 0.5198 -33.8925 -56.7675 -40.5942 -53.5674 12.9146 TIMING: 48440000 CPU: 63412, 0.00847768/step Wall: 63412, 0.00847768/step, 3.67366 hours remaining, 3852.328125 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: 48440000 1886.8596 10296.4023 6870.6652 76.9873 -67939.0324 -589.1762 0.0000 0.0000 21933.0971 -27464.1970 309.9477 -49397.2941 -27293.7321 309.2722 29.9534 28.6295 310554.5314 -0.7469 -0.5128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48440000 LDB: ============= START OF LOAD BALANCING ============== 63416.7 LDB: ============== END OF LOAD BALANCING =============== 63416.7 LDB: =============== DONE WITH MIGRATION ================ 63416.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63417.1 LDB: Largest compute 131 load 0.039431 is 13.2% of average load 0.298561 LDB: Average compute 0.010233 is 3.4% of average load 0.298561 LDB: TIME 63417.1 LOAD: AVG 0.298561 MAX 0.323139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63417.1 LOAD: AVG 0.298561 MAX 0.323139 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63417.1 LOAD: AVG 0.298561 MAX 0.31488 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63417.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63417.1 PRESSURE: 48440500 -407.862 -144.984 68.2621 -144.984 24.72 -15.7909 68.2621 -15.7909 -665.814 GPRESSURE: 48440500 -349.554 -291.985 48.2383 -149.977 -64.7747 -107.197 47.2944 -162.563 -517.064 PRESSAVG: 48440500 -37.3748 -6.29955 -5.3542 -6.29955 6.43531 -79.0783 -5.3542 -79.0783 -4.70658 GPRESSAVG: 48440500 -36.9197 -7.43753 -6.53201 -3.94296 8.34273 -78.6839 -4.22504 -80.9752 -6.72006 TIMING: 48440500 CPU: 63416.2, 0.00851035/step Wall: 63416.2, 0.00851035/step, 3.68664 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48440500 1865.6300 10217.0909 6826.7950 71.1220 -67746.8492 -763.9110 0.0000 0.0000 21960.5579 -27569.5645 310.3357 -49530.1224 -27400.9902 308.9873 -349.6519 -310.4641 310758.7966 -11.8820 -11.7657 PRESSURE: 48441000 -446.407 131.469 -44.389 131.469 18.2952 -163.628 -44.389 -163.628 -86.8118 GPRESSURE: 48441000 -403.542 107.3 -17.5502 208.442 2.08981 -4.41145 54.2986 71.0759 -64.5125 PRESSAVG: 48441000 -48.9849 79.4523 -19.0756 79.4523 -2.03526 15.864 -19.0756 15.864 -19.575 GPRESSAVG: 48441000 -51.7953 82.2476 -19.2236 80.9988 -0.518797 15.7726 -20.9687 15.931 -19.1918 TIMING: 48441000 CPU: 63420.4, 0.00844983/step Wall: 63420.4, 0.00844983/step, 3.65925 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48441000 1813.9317 10378.8289 6740.8653 62.5339 -67905.1781 -626.1359 0.0000 0.0000 21694.1201 -27841.0342 306.5706 -49535.1543 -27674.4292 307.4811 -171.6410 -155.3216 310609.4470 -23.5317 -23.8353 PRESSURE: 48441500 -80.9489 369.012 65.8829 369.012 -82.3708 293.621 65.8829 293.621 -175.722 GPRESSURE: 48441500 -270.253 401.24 89.6142 294.409 85.0172 338.982 -124.639 290.583 -173.556 PRESSAVG: 48441500 -51.441 77.714 36.4843 77.714 45.1417 -3.91395 36.4843 -3.91395 12.2831 GPRESSAVG: 48441500 -50.4058 76.9043 37.419 77.1949 46.3936 -3.7039 33.8434 -5.14332 10.7971 TIMING: 48441500 CPU: 63424.7, 0.00847817/step Wall: 63424.7, 0.00847817/step, 3.67034 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48441500 1870.7795 10261.1122 6780.3933 78.8255 -67865.5437 -742.8694 0.0000 0.0000 21698.2944 -27919.0081 306.6296 -49617.3026 -27749.5569 307.1859 -113.0140 -119.5974 310380.4509 1.9946 2.2616 LDB: ============= START OF LOAD BALANCING ============== 63430.3 LDB: ============== END OF LOAD BALANCING =============== 63430.3 LDB: =============== DONE WITH MIGRATION ================ 63430.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63430.6 LDB: Largest compute 2941 load 0.037768 is 12.7% of average load 0.298393 LDB: Average compute 0.010287 is 3.4% of average load 0.298393 LDB: TIME 63430.6 LOAD: AVG 0.298393 MAX 0.323838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63430.6 LOAD: AVG 0.298393 MAX 0.323838 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63430.6 LOAD: AVG 0.298393 MAX 0.314135 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63430.6 LDB: =============== DONE WITH MIGRATION ================ 63430.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48442000 -348.607 433.99 -297.494 433.99 -321.632 6.59851 -297.494 6.59851 -135.702 GPRESSURE: 48442000 -376.248 372.585 -238.739 486.443 -202.526 -30.8012 -358.436 -115.332 -171.211 PRESSAVG: 48442000 -27.0723 55.3983 -4.36824 55.3983 72.5306 22.6367 -4.36824 22.6367 -8.04548 GPRESSAVG: 48442000 -26.564 57.0778 -3.28952 55.0439 71.6368 24.3851 -7.94551 23.9947 -8.40718 TIMING: 48442000 CPU: 63428.9, 0.0084844/step Wall: 63428.9, 0.0084844/step, 3.67186 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48442000 1866.3391 10210.2919 6804.8030 81.6686 -67728.6160 -703.7614 0.0000 0.0000 21994.3718 -27474.9031 310.8136 -49469.2748 -27297.1031 307.7860 -268.6467 -249.9948 309929.6188 12.4709 12.2219 PRESSURE: 48442500 395.884 303.967 -71.6468 303.967 355.887 172.642 -71.6468 172.642 -402.763 GPRESSURE: 48442500 373.58 129.655 50.6856 450.187 328.64 168.632 -160.961 85.9779 -271.698 PRESSAVG: 48442500 4.29863 71.6747 -65.7327 71.6747 43.387 -26.3404 -65.7327 -26.3404 20.3386 GPRESSAVG: 48442500 4.6089 69.0655 -66.1409 70.2931 42.1031 -25.1789 -65.4737 -28.0112 21.0135 TIMING: 48442500 CPU: 63433.1, 0.00841412/step Wall: 63433.1, 0.00841412/step, 3.64028 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48442500 1873.9895 10194.8726 6802.0938 80.3085 -68032.2170 -407.6185 0.0000 0.0000 21997.2648 -27491.3063 310.8545 -49488.5712 -27314.0089 310.9633 116.3362 143.5072 309958.3107 22.6747 22.5752 PRESSURE: 48443000 634.839 168.379 -44.1514 168.379 82.4239 -674.686 -44.1514 -674.686 -225.988 GPRESSURE: 48443000 546.107 273.584 -101.559 -48.4337 107.351 -670.007 -47.8679 -751.052 -29.8274 PRESSAVG: 48443000 1.48445 41.7063 -91.5095 41.7063 -28.3353 -68.7847 -91.5095 -68.7847 2.33063 GPRESSAVG: 48443000 -0.876049 43.368 -92.2306 43.197 -27.7821 -67.4149 -91.4629 -69.3906 2.50344 TIMING: 48443000 CPU: 63437.4, 0.00847443/step Wall: 63437.4, 0.00847443/step, 3.66519 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48443000 1900.8397 10354.8825 6820.8896 79.9783 -67683.2625 -702.5229 0.0000 0.0000 22141.1489 -27088.0464 312.8878 -49229.1954 -26905.0092 309.6087 163.7584 207.8767 309472.6581 -8.1734 -8.7182 PRESSURE: 48443500 146.568 -5.61587 267.963 -5.61587 497.551 302.361 267.963 302.361 16.6037 GPRESSURE: 48443500 252.481 33.7227 83.0358 -82.3483 539.89 442.414 -44.6241 98.7754 -33.5914 PRESSAVG: 48443500 22.4576 44.4207 0.650946 44.4207 25.2184 -18.6357 0.650946 -18.6357 -21.2149 GPRESSAVG: 48443500 23.545 43.8431 1.83378 42.4823 26.9264 -18.5586 -1.28696 -19.7321 -20.323 TIMING: 48443500 CPU: 63441.6, 0.00842263/step Wall: 63441.6, 0.00842263/step, 3.64162 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48443500 1895.5954 10347.0276 6800.3454 76.4893 -67538.4850 -585.3272 0.0000 0.0000 21994.3834 -27009.9712 310.8137 -49004.3545 -26843.6767 311.4981 220.2409 252.9263 311619.7646 8.8204 10.0495 LDB: ============= START OF LOAD BALANCING ============== 63443.8 LDB: ============== END OF LOAD BALANCING =============== 63443.8 LDB: =============== DONE WITH MIGRATION ================ 63443.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63444.1 LDB: Largest compute 952 load 0.038683 is 13.0% of average load 0.297694 LDB: Average compute 0.010195 is 3.4% of average load 0.297694 LDB: TIME 63444.1 LOAD: AVG 0.297694 MAX 0.318797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63444.1 LOAD: AVG 0.297694 MAX 0.318797 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63444.1 LOAD: AVG 0.297694 MAX 0.313664 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63444.2 LDB: =============== DONE WITH MIGRATION ================ 63444.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48444000 -286.141 -83.4297 96.7612 -83.4297 -355.849 52.352 96.7612 52.352 -179.313 GPRESSURE: 48444000 -157.602 37.4369 213.933 -52.2102 -330.378 114.834 -33.3278 71.2091 -250.632 PRESSAVG: 48444000 -112.122 32.9494 49.4572 32.9494 41.4972 12.7527 49.4572 12.7527 -15.5941 GPRESSAVG: 48444000 -111.841 30.7875 47.0555 31.991 41.4783 13.5253 50.4187 13.3767 -15.3459 TIMING: 48444000 CPU: 63445.8, 0.00842716/step Wall: 63445.8, 0.00842716/step, 3.6424 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48444000 1910.0744 10267.3128 6809.8939 82.0915 -67373.9104 -872.7110 0.0000 0.0000 21917.6550 -27259.5939 309.7295 -49177.2489 -27092.7035 310.5681 -273.7676 -246.2040 310862.0003 -28.7397 -28.5694 PRESSURE: 48444500 -72.2619 -172.598 147.009 -172.598 57.0388 -152.194 147.009 -152.194 -169.667 GPRESSURE: 48444500 -75.0993 -148.623 36.6492 -35.9911 186.62 120.045 -15.1686 110.823 -220.908 PRESSAVG: 48444500 43.6116 13.6709 -36.7461 13.6709 -17.1317 18.7445 -36.7461 18.7445 11.6182 GPRESSAVG: 48444500 42.8366 14.6965 -33.6772 15.4951 -17.004 16.3625 -34.9967 19.6661 12.0366 TIMING: 48444500 CPU: 63450, 0.00848725/step Wall: 63450, 0.00848725/step, 3.6672 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48444500 1900.2032 10315.4435 6766.9818 78.4979 -67485.2484 -753.4700 0.0000 0.0000 22080.6536 -27096.9385 312.0329 -49177.5921 -26911.1866 311.4219 -61.6301 -36.4626 310733.7013 12.6994 12.6231 WRITING COORDINATES TO DCD FILE AT STEP 48445000 WRITING COORDINATES TO RESTART FILE AT STEP 48445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48445000 -170.639 401.18 124.331 401.18 -462.57 -40.6276 124.331 -40.6276 -424.578 GPRESSURE: 48445000 -117.786 81.0626 -15.4147 377.981 -536.96 -130.421 132.463 70.3812 -367.27 PRESSAVG: 48445000 -3.79769 30.5385 48.6833 30.5385 -41.1995 14.5909 48.6833 14.5909 -6.80163 GPRESSAVG: 48445000 -1.74427 29.2913 51.1308 29.5226 -42.3489 12.8723 46.5881 17.0276 -6.11757 TIMING: 48445000 CPU: 63454.2, 0.00839585/step Wall: 63454.2, 0.00839585/step, 3.62654 hours remaining, 3852.328125 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: 48445000 1869.9485 10424.8649 6782.2255 79.1400 -67654.6778 -786.0842 0.0000 0.0000 21889.3919 -27395.1912 309.3300 -49284.5831 -27227.6016 310.3423 -352.5958 -340.6719 309604.5876 -17.2663 -16.7369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48445000 LDB: ============= START OF LOAD BALANCING ============== 63457.3 LDB: ============== END OF LOAD BALANCING =============== 63457.3 LDB: =============== DONE WITH MIGRATION ================ 63457.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63457.7 LDB: Largest compute 754 load 0.039559 is 13.3% of average load 0.298268 LDB: Average compute 0.010264 is 3.4% of average load 0.298268 LDB: TIME 63457.7 LOAD: AVG 0.298268 MAX 0.325833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63457.7 LOAD: AVG 0.298268 MAX 0.325833 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63457.7 LOAD: AVG 0.298268 MAX 0.314531 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63457.7 LDB: =============== DONE WITH MIGRATION ================ 63457.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48445500 420.489 551.479 -227.652 551.479 -361.033 577.454 -227.652 577.454 674.055 GPRESSURE: 48445500 279.097 526.024 -318.221 496.362 -75.8277 432.369 -120.253 339.366 586.444 PRESSAVG: 48445500 -33.0976 85.4364 -30.1969 85.4364 26.3119 -21.0476 -30.1969 -21.0476 -11.7403 GPRESSAVG: 48445500 -34.0191 84.557 -29.6657 85.6276 25.5726 -19.2584 -29.5505 -22.825 -11.3049 TIMING: 48445500 CPU: 63458.5, 0.00845452/step Wall: 63458.5, 0.00845452/step, 3.65071 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48445500 1863.0278 10476.6273 6824.8561 78.5593 -67955.1167 -485.5294 0.0000 0.0000 22117.2503 -27080.3253 312.5500 -49197.5756 -26907.2031 310.8418 244.5037 263.2380 310164.7612 -6.1753 -6.5838 PRESSURE: 48446000 151.163 23.4305 85.1378 23.4305 167.177 61.8936 85.1378 61.8936 303.753 GPRESSURE: 48446000 165.149 -14.5467 42.0659 -114.933 259.029 52.2095 -160.854 -28.9913 247.076 PRESSAVG: 48446000 -13.7992 18.7308 3.84615 18.7308 29.5192 1.76795 3.84615 1.76795 0.725667 GPRESSAVG: 48446000 -13.1455 19.164 2.07955 19.6104 26.6758 3.70034 0.526257 3.31852 0.592405 TIMING: 48446000 CPU: 63462.7, 0.00840195/step Wall: 63462.7, 0.00840195/step, 3.62684 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48446000 1877.9625 10289.8818 6808.2833 89.7547 -67579.5590 -733.2905 0.0000 0.0000 22065.4077 -27181.5594 311.8174 -49246.9671 -27004.4323 311.6317 207.3645 223.7516 310000.1638 5.4819 4.7076 PRESSURE: 48446500 -71.0985 121.483 293.584 121.483 -586.292 -89.9553 293.584 -89.9553 -321.117 GPRESSURE: 48446500 -151.847 183.377 137.283 185.103 -370.871 -4.77397 378.307 -47.1711 -380.962 PRESSAVG: 48446500 -9.40536 75.0837 10.3667 75.0837 3.04123 67.5672 10.3667 67.5672 -10.7941 GPRESSAVG: 48446500 -9.36324 76.2465 9.43215 76.0514 3.30054 68.0056 13.0632 66.2958 -9.27202 TIMING: 48446500 CPU: 63466.9, 0.00844755/step Wall: 63466.9, 0.00844755/step, 3.64535 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48446500 1861.1949 10261.8053 6776.8598 79.2123 -67814.5786 -562.9530 0.0000 0.0000 22022.5993 -27375.8598 311.2125 -49398.4591 -27204.0404 310.4982 -326.1692 -301.2269 311213.1966 -5.7194 -5.1116 LDB: ============= START OF LOAD BALANCING ============== 63470.8 LDB: ============== END OF LOAD BALANCING =============== 63470.8 LDB: =============== DONE WITH MIGRATION ================ 63470.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63471.1 LDB: Largest compute 952 load 0.039265 is 13.2% of average load 0.297207 LDB: Average compute 0.010181 is 3.4% of average load 0.297207 LDB: TIME 63471.2 LOAD: AVG 0.297207 MAX 0.319206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63471.2 LOAD: AVG 0.297207 MAX 0.319206 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63471.2 LOAD: AVG 0.297207 MAX 0.313488 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63471.2 LDB: =============== DONE WITH MIGRATION ================ 63471.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48447000 -291.217 -8.82044 -403.599 -8.82044 -16.6841 -21.2353 -403.599 -21.2353 654.945 GPRESSURE: 48447000 -278.585 -74.401 -440.661 55.0871 124.3 134.307 -429.559 104.929 565.195 PRESSAVG: 48447000 -6.39617 57.5327 7.2454 57.5327 43.4074 6.9595 7.2454 6.9595 -0.838242 GPRESSAVG: 48447000 -6.29774 56.7717 7.8148 56.3899 45.4447 7.28447 8.79289 6.96228 -2.69803 TIMING: 48447000 CPU: 63471.1, 0.00849084/step Wall: 63471.1, 0.00849084/step, 3.66285 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48447000 1897.8701 10323.1625 6820.1927 80.6051 -67477.9330 -800.1603 0.0000 0.0000 21992.1282 -27164.1347 310.7819 -49156.2629 -26998.5062 310.5519 115.6814 136.9702 310982.8710 12.0576 12.1496 PRESSURE: 48447500 -597.993 -16.1995 89.3005 -16.1995 -639.266 -111.205 89.3005 -111.205 -739.073 GPRESSURE: 48447500 -645.227 -114.95 246.387 24.1735 -451.68 -93.0913 48.9824 -45.4327 -801.248 PRESSAVG: 48447500 6.17511 42.3626 -20.3286 42.3626 11.8951 -29.033 -20.3286 -29.033 -39.4676 GPRESSAVG: 48447500 7.31154 42.6871 -21.259 43.8422 10.4034 -28.0488 -18.1597 -29.0226 -40.0105 TIMING: 48447500 CPU: 63475.3, 0.00841548/step Wall: 63475.3, 0.00841548/step, 3.62917 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48447500 1876.7730 10266.3344 6865.8730 84.4344 -67506.9263 -878.1496 0.0000 0.0000 21966.9992 -27324.6619 310.4268 -49291.6611 -27149.0016 310.4761 -658.7774 -632.7183 311644.7691 -7.1325 -7.4319 PRESSURE: 48448000 360.596 300.691 -174.606 300.691 142.841 -478.602 -174.606 -478.602 -382.391 GPRESSURE: 48448000 202.837 350.621 -237.877 264.369 269.491 -378.204 -105.064 -395.859 -313.02 PRESSAVG: 48448000 35.3332 -26.3386 -51.2594 -26.3386 14.5875 33.2875 -51.2594 33.2875 5.38246 GPRESSAVG: 48448000 33.9223 -25.144 -52.6995 -27.2101 13.8834 32.4351 -51.813 32.4606 4.73995 TIMING: 48448000 CPU: 63479.6, 0.00845408/step Wall: 63479.6, 0.00845408/step, 3.64465 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48448000 1797.5511 10379.8696 6826.0023 89.1293 -67839.3553 -581.0090 0.0000 0.0000 21987.5037 -27340.3083 310.7165 -49327.8120 -27161.7552 309.9020 40.3487 53.1028 311094.2811 18.4344 17.5152 LDB: ============= START OF LOAD BALANCING ============== 63484.3 LDB: ============== END OF LOAD BALANCING =============== 63484.3 LDB: =============== DONE WITH MIGRATION ================ 63484.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63484.6 LDB: Largest compute 2936 load 0.039523 is 13.2% of average load 0.298829 LDB: Average compute 0.010261 is 3.4% of average load 0.298829 LDB: TIME 63484.6 LOAD: AVG 0.298829 MAX 0.317418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63484.6 LOAD: AVG 0.298829 MAX 0.317418 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63484.7 LOAD: AVG 0.298829 MAX 0.315041 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63484.7 LDB: =============== DONE WITH MIGRATION ================ 63484.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48448500 -145.255 187.921 -429.043 187.921 -179.719 17.2568 -429.043 17.2568 -873.428 GPRESSURE: 48448500 -110.758 -5.98699 -384.681 24.835 -318.313 53.031 -356.581 68.6837 -673.055 PRESSAVG: 48448500 19.07 19.7814 27.5342 19.7814 7.60717 -29.2318 27.5342 -29.2318 41.2304 GPRESSAVG: 48448500 20.0496 18.2877 26.2876 19.0105 9.19382 -29.148 25.3638 -28.7278 39.9297 TIMING: 48448500 CPU: 63483.8, 0.00841141/step Wall: 63483.8, 0.0084114/step, 3.62508 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48448500 1847.7575 10407.4054 6843.2326 86.5857 -67702.4075 -860.9498 0.0000 0.0000 22040.7006 -27337.6754 311.4683 -49378.3760 -27170.5011 310.2385 -399.4673 -367.3751 310118.4334 22.6358 23.0577 PRESSURE: 48449000 86.391 -26.5858 -201.332 -26.5858 -577.483 6.15877 -201.332 6.15877 -507.98 GPRESSURE: 48449000 78.5315 204.539 -341.889 63.2257 -595.924 166.681 -187.57 -19.2011 -401.739 PRESSAVG: 48449000 -30.9531 27.176 -66.6896 27.176 71.127 -16.849 -66.6896 -16.849 20.9663 GPRESSAVG: 48449000 -32.34 28.7571 -65.7471 25.1638 71.5784 -16.4105 -66.901 -18.8155 21.7274 TIMING: 48449000 CPU: 63488, 0.00844079/step Wall: 63488, 0.00844079/step, 3.63658 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48449000 1840.4313 10407.5546 6820.0131 83.3727 -67594.0089 -703.5269 0.0000 0.0000 21836.9995 -27309.1645 308.5897 -49146.1640 -27139.8131 310.1173 -333.0241 -306.3773 309499.3325 20.3801 20.3219 PRESSURE: 48449500 190.384 205.406 35.5509 205.406 369.504 -178.812 35.5509 -178.812 -521.595 GPRESSURE: 48449500 239.866 145.138 -68.3112 141.309 279.964 -158.276 -111.513 72.042 -438.066 PRESSAVG: 48449500 7.08633 14.5711 -7.24757 14.5711 19.0609 24.9872 -7.24757 24.9872 -5.24142 GPRESSAVG: 48449500 8.26945 14.6066 -8.50126 14.6893 18.7108 25.6653 -5.12537 24.7327 -6.47518 TIMING: 48449500 CPU: 63492.2, 0.00844278/step Wall: 63492.2, 0.00844278/step, 3.63626 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48449500 1825.5280 10332.4131 6775.1041 91.0372 -67661.6681 -599.8235 0.0000 0.0000 22000.6233 -27236.7860 310.9019 -49237.4093 -27058.4635 310.5108 12.7641 27.2547 309969.1491 6.9686 6.8350 LDB: ============= START OF LOAD BALANCING ============== 63497.8 LDB: ============== END OF LOAD BALANCING =============== 63497.8 LDB: =============== DONE WITH MIGRATION ================ 63497.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63498.1 LDB: Largest compute 132 load 0.038989 is 13.1% of average load 0.298037 LDB: Average compute 0.010232 is 3.4% of average load 0.298037 LDB: TIME 63498.1 LOAD: AVG 0.298037 MAX 0.324828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63498.1 LOAD: AVG 0.298037 MAX 0.324828 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63498.1 LOAD: AVG 0.298037 MAX 0.313782 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63498.1 LDB: =============== DONE WITH MIGRATION ================ 63498.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48450000 WRITING COORDINATES TO RESTART FILE AT STEP 48450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48450000 -432.274 145.181 93.3671 145.181 -420.995 -148.743 93.3671 -148.743 185.679 GPRESSURE: 48450000 -363.373 81.293 22.2907 197.966 -222.336 -232.848 105.56 -337.511 -45.3587 PRESSAVG: 48450000 -19.5204 -36.0515 13.4785 -36.0515 -5.38599 -29.9655 13.4785 -29.9655 -19.1465 GPRESSAVG: 48450000 -19.3349 -36.4453 13.0825 -35.1935 -4.0448 -29.49 14.2838 -30.7711 -19.839 TIMING: 48450000 CPU: 63496.4, 0.00845499/step Wall: 63496.4, 0.00845499/step, 3.64034 hours remaining, 3852.328125 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: 48450000 1845.1306 10241.1258 6790.1571 73.7757 -67441.6335 -881.7551 0.0000 0.0000 22022.6700 -27350.5294 311.2135 -49373.1994 -27177.2110 311.1310 -222.5301 -210.3558 310436.9279 -14.6843 -14.4062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48450000 PRESSURE: 48450500 -199.432 354.893 -231.985 354.893 -282.867 -184.635 -231.985 -184.635 747.809 GPRESSURE: 48450500 -179.873 384.363 -77.0664 393.497 -137.915 -195.643 -301.712 -276.36 652.141 PRESSAVG: 48450500 21.1321 -0.0797214 12.5849 -0.0797214 -25.0079 -48.7904 12.5849 -48.7904 2.82296 GPRESSAVG: 48450500 20.9303 0.840931 12.864 -1.42404 -25.7558 -49.9241 12.1395 -46.319 5.3642 TIMING: 48450500 CPU: 63500.6, 0.00837467/step Wall: 63500.6, 0.00837467/step, 3.6046 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48450500 1898.0097 10453.0915 6823.8363 88.5044 -67711.7106 -702.5089 0.0000 0.0000 22013.6865 -27137.0910 311.0865 -49150.7774 -26965.5093 311.1490 88.5031 111.4514 310089.8367 -0.3510 0.1795 PRESSURE: 48451000 -251.777 618.224 -390.68 618.224 46.1595 124.759 -390.68 124.759 -89.7287 GPRESSURE: 48451000 -254.899 531.046 -470.452 593.274 148.821 5.02953 -247.433 281.802 -127.021 PRESSAVG: 48451000 30.4201 -36.4406 23.2408 -36.4406 -3.61409 24.2654 23.2408 24.2654 -13.0176 GPRESSAVG: 48451000 31.0183 -38.2284 24.616 -38.774 -2.36972 24.3313 23.4017 24.5436 -11.5897 TIMING: 48451000 CPU: 63504.8, 0.00843461/step Wall: 63504.8, 0.00843461/step, 3.62922 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48451000 1909.8033 10329.0225 6804.7655 71.1868 -67681.8289 -594.0821 0.0000 0.0000 21906.4710 -27254.6618 309.5714 -49161.1329 -27084.0943 310.3618 -98.4489 -77.6996 310340.6474 4.5961 5.6863 PRESSURE: 48451500 232.861 90.416 -211.895 90.416 -105.422 -81.8316 -211.895 -81.8316 410.385 GPRESSURE: 48451500 274.155 -16.5423 -180.132 -15.0835 -107.53 -45.0448 -196.812 -110.26 346.89 PRESSAVG: 48451500 -8.53158 0.12275 28.8266 0.12275 15.5907 34.0243 28.8266 34.0243 -10.7747 GPRESSAVG: 48451500 -6.83455 -2.77867 29.8227 -0.972068 15.4304 34.1663 30.8942 33.4848 -10.1862 TIMING: 48451500 CPU: 63509, 0.00838423/step Wall: 63509, 0.00838422/step, 3.60638 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48451500 1861.8839 10429.6306 6799.8436 77.7184 -68002.7121 -545.9015 0.0000 0.0000 21818.2481 -27561.2890 308.3247 -49379.5371 -27380.8613 309.7226 179.2747 171.1717 310314.3333 -1.2385 -0.5301 LDB: ============= START OF LOAD BALANCING ============== 63511.3 LDB: ============== END OF LOAD BALANCING =============== 63511.3 LDB: =============== DONE WITH MIGRATION ================ 63511.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63511.6 LDB: Largest compute 952 load 0.042283 is 14.2% of average load 0.298130 LDB: Average compute 0.010210 is 3.4% of average load 0.298130 LDB: TIME 63511.6 LOAD: AVG 0.29813 MAX 0.319799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63511.6 LOAD: AVG 0.29813 MAX 0.319799 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63511.6 LOAD: AVG 0.29813 MAX 0.314408 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63511.6 LDB: =============== DONE WITH MIGRATION ================ 63511.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48452000 91.1345 171.987 -166.651 171.987 -75.548 579.15 -166.651 579.15 358.075 GPRESSURE: 48452000 112.505 145.439 -184.76 138.374 -141.135 648.754 25.2763 359.988 442.724 PRESSAVG: 48452000 17.4281 -12.5994 -50.4126 -12.5994 -11.4842 14.1164 -50.4126 14.1164 -10.2503 GPRESSAVG: 48452000 19.5715 -10.9224 -49.7098 -10.7244 -11.4433 14.6194 -51.8181 13.7124 -11.2117 TIMING: 48452000 CPU: 63513.2, 0.00840376/step Wall: 63513.2, 0.00840376/step, 3.61362 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48452000 1856.0932 10332.2351 6847.0429 79.9020 -67658.6977 -614.9484 0.0000 0.0000 21962.6219 -27195.7510 310.3649 -49158.3729 -27020.4872 309.7173 124.5539 138.0311 309476.8041 -1.4355 -1.0278 PRESSURE: 48452500 246.051 -227.822 167.066 -227.822 -480.346 270.683 167.066 270.683 -926.874 GPRESSURE: 48452500 62.7221 -235.392 309.747 -12.1253 -308.846 373.459 16.8064 89.7986 -821.758 PRESSAVG: 48452500 -28.05 60.014 -44.214 60.014 -12.6782 -15.1234 -44.214 -15.1234 -40.6742 GPRESSAVG: 48452500 -27.9228 57.6171 -45.2509 59.2101 -11.1694 -14.9237 -43.1796 -15.3614 -41.1562 TIMING: 48452500 CPU: 63517.4, 0.00835175/step Wall: 63517.4, 0.00835175/step, 3.59009 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48452500 1851.3428 10396.9903 6833.9344 86.5870 -67666.8061 -850.9121 0.0000 0.0000 21787.4910 -27561.3726 307.8900 -49348.8636 -27388.5111 309.3891 -387.0565 -355.9606 310228.6890 -27.1341 -26.7494 PRESSURE: 48453000 70.0574 -16.1699 -73.7786 -16.1699 -260.122 151.918 -73.7786 151.918 63.4396 GPRESSURE: 48453000 -73.921 -240.66 -9.63476 -65.5805 -149.496 66.0736 -206.1 111.98 92.4703 PRESSAVG: 48453000 53.6987 -22.8681 -52.1017 -22.8681 -16.0534 26.5148 -52.1017 26.5148 -38.8502 GPRESSAVG: 48453000 52.1379 -23.8025 -50.7689 -21.8127 -16.0017 26.6613 -54.052 25.8668 -39.0417 TIMING: 48453000 CPU: 63521.6, 0.00837833/step Wall: 63521.6, 0.00837833/step, 3.60036 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48453000 1830.8925 10317.9316 6817.4417 75.9443 -67674.8207 -650.5992 0.0000 0.0000 21950.4396 -27332.7703 310.1927 -49283.2099 -27159.4373 308.6365 -42.2084 -43.6490 309590.5271 -0.4016 -0.9685 LDB: ============= START OF LOAD BALANCING ============== 63524.7 LDB: ============== END OF LOAD BALANCING =============== 63524.7 LDB: =============== DONE WITH MIGRATION ================ 63524.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63525 LDB: Largest compute 754 load 0.040600 is 13.6% of average load 0.298504 LDB: Average compute 0.010247 is 3.4% of average load 0.298504 LDB: TIME 63525 LOAD: AVG 0.298504 MAX 0.316385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63525 LOAD: AVG 0.298504 MAX 0.316385 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63525 LOAD: AVG 0.298504 MAX 0.314621 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63525 LDB: =============== DONE WITH MIGRATION ================ 63525 Info: useSync: 1 useProxySync: 0 PRESSURE: 48453500 -426.683 230.579 -53.5165 230.579 -511.057 281.604 -53.5165 281.604 -560.398 GPRESSURE: 48453500 -341.445 96.1491 -201.76 251.41 -566.439 181.586 -122.39 459.796 -525.028 PRESSAVG: 48453500 46.9777 16.7601 -22.4554 16.7601 -17.3397 33.7074 -22.4554 33.7074 -11.0334 GPRESSAVG: 48453500 48.6594 16.1825 -22.4544 16.2067 -17.0544 33.2 -25.0511 34.6764 -10.9141 TIMING: 48453500 CPU: 63525.8, 0.00841752/step Wall: 63525.8, 0.00841753/step, 3.61603 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48453500 1871.1242 10357.9388 6835.5912 96.5612 -67626.4302 -873.2832 0.0000 0.0000 21770.1542 -27568.3439 307.6450 -49338.4981 -27398.9021 310.0579 -499.3794 -477.6372 308997.4007 6.2015 6.8970 PRESSURE: 48454000 -375.541 266.7 172.623 266.7 60.4716 -358.06 172.623 -358.06 -155.669 GPRESSURE: 48454000 -165.502 260.916 72.1147 184.674 70.1579 -220.028 114.21 -338.631 -345.916 PRESSAVG: 48454000 8.30657 37.1687 23.8028 37.1687 17.196 -29.7411 23.8028 -29.7411 -10.6092 GPRESSAVG: 48454000 9.34335 36.2079 24.3895 37.1823 17.1747 -29.5912 25.3562 -30.7241 -11.5055 TIMING: 48454000 CPU: 63530, 0.00841863/step Wall: 63530, 0.00841863/step, 3.61533 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48454000 1875.4646 10219.1780 6832.8199 84.2141 -67757.9531 -585.6232 0.0000 0.0000 21813.0153 -27518.8844 308.2507 -49331.8998 -27352.8607 308.8815 -156.9127 -147.0866 309189.8509 4.9645 5.0042 PRESSURE: 48454500 412.241 2.14371 -106.178 2.14371 509.859 476.535 -106.178 476.535 560.624 GPRESSURE: 48454500 403.495 114.029 -192.532 51.9828 645.333 487.057 3.55949 448.919 455.494 PRESSAVG: 48454500 79.8092 12.8698 -29.3407 12.8698 -7.96927 8.54432 -29.3407 8.54432 12.621 GPRESSAVG: 48454500 80.3226 14.0142 -31.454 12.926 -8.27578 9.02946 -29.4951 7.06897 13.0802 TIMING: 48454500 CPU: 63534.2, 0.00843072/step Wall: 63534.2, 0.00843072/step, 3.61936 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48454500 1844.1851 10309.8050 6802.2003 80.1837 -67840.3931 -628.9515 0.0000 0.0000 21959.4418 -27473.5287 310.3200 -49432.9704 -27306.7661 309.1148 494.2412 501.4408 308722.2384 28.1537 28.3757 LDB: ============= START OF LOAD BALANCING ============== 63538.2 LDB: ============== END OF LOAD BALANCING =============== 63538.2 LDB: =============== DONE WITH MIGRATION ================ 63538.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63538.5 LDB: Largest compute 754 load 0.041643 is 14.0% of average load 0.298388 LDB: Average compute 0.010255 is 3.4% of average load 0.298388 LDB: TIME 63538.5 LOAD: AVG 0.298388 MAX 0.321571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63538.5 LOAD: AVG 0.298388 MAX 0.321571 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63538.5 LOAD: AVG 0.298388 MAX 0.314125 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63538.5 LDB: =============== DONE WITH MIGRATION ================ 63538.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48455000 -68.8089 27.6528 -20.0245 27.6528 145.914 24.0405 -20.0245 24.0405 597.423 GPRESSURE: 48455000 -83.3217 0.0342438 -103.432 164.821 266.306 117.962 48.1709 8.78781 581.739 PRESSAVG: 48455000 5.8058 -5.59751 -5.93022 -5.59751 5.92379 17.888 -5.93022 17.888 -12.2879 GPRESSAVG: 48455000 6.20234 -4.69072 -5.09082 -4.76739 6.62863 17.1793 -6.23873 19.1822 -12.5224 TIMING: 48455000 CPU: 63538.5, 0.00845616/step Wall: 63538.5, 0.00845616/step, 3.6291 hours remaining, 3852.328125 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: 48455000 1861.3438 10378.4265 6804.3013 90.0339 -67890.3339 -537.8527 0.0000 0.0000 21849.2502 -27444.8310 308.7628 -49294.0811 -27266.7050 309.6459 224.8425 254.9075 310978.7336 -0.1861 0.1029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48455000 WRITING COORDINATES TO DCD FILE AT STEP 48455000 WRITING COORDINATES TO RESTART FILE AT STEP 48455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48455500 336.311 -36.6421 55.5291 -36.6421 -54.9073 -45.0843 55.5291 -45.0843 -148.733 GPRESSURE: 48455500 107.651 31.3232 32.0539 25.2327 9.41747 -186.41 87.0143 115.105 52.8292 PRESSAVG: 48455500 -2.37964 -20.6373 -41.4186 -20.6373 69.6442 32.8298 -41.4186 32.8298 15.9847 GPRESSAVG: 48455500 -3.26104 -23.9918 -40.0435 -19.0472 69.9665 32.5966 -43.643 30.8819 14.747 TIMING: 48455500 CPU: 63542.7, 0.00845978/step Wall: 63542.7, 0.00845978/step, 3.62948 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48455500 1858.1901 10305.7512 6850.9884 87.5346 -67738.1858 -626.3047 0.0000 0.0000 22082.0105 -27180.0156 312.0520 -49262.0261 -27011.4926 309.8008 44.2236 56.6324 310720.1553 27.7498 27.1508 PRESSURE: 48456000 9.36626 146.156 356.489 146.156 -161.284 -14.0611 356.489 -14.0611 363.695 GPRESSURE: 48456000 62.1811 63.4084 169.768 177.42 -212.096 72.5405 351.142 27.3138 364.34 PRESSAVG: 48456000 26.9231 -47.0338 -12.3323 -47.0338 -45.084 38.2547 -12.3323 38.2547 5.9336 GPRESSAVG: 48456000 25.5673 -46.4751 -13.7073 -47.9344 -45.2226 37.1282 -12.5974 38.2752 6.49062 TIMING: 48456000 CPU: 63546.9, 0.00840154/step Wall: 63546.9, 0.00840154/step, 3.60333 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48456000 1845.8054 10323.9724 6836.7326 71.8179 -67791.7061 -568.4991 0.0000 0.0000 21974.1589 -27307.7180 310.5279 -49281.8769 -27146.0366 310.6717 70.5925 71.4750 310917.4215 -4.0758 -4.3882 LDB: ============= START OF LOAD BALANCING ============== 63551.7 LDB: ============== END OF LOAD BALANCING =============== 63551.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63551.7 LDB: ============= START OF LOAD BALANCING ============== 63552 LDB: Largest compute 1180 load 0.040885 is 13.7% of average load 0.298609 LDB: Average compute 0.010232 is 3.4% of average load 0.298609 LDB: TIME 63552 LOAD: AVG 0.298609 MAX 0.323723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63552 LOAD: AVG 0.298609 MAX 0.323723 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63552 LOAD: AVG 0.298609 MAX 0.314966 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63552 LDB: =============== DONE WITH MIGRATION ================ 63552 Info: useSync: 1 useProxySync: 0 PRESSURE: 48456500 -135.986 -89.878 185.923 -89.878 -417.73 78.8393 185.923 78.8393 -989.7 GPRESSURE: 48456500 -129.815 -349.758 110.41 -48.7881 -352.159 273.274 301.368 71.8029 -994.377 PRESSAVG: 48456500 17.6957 38.7312 -61.0013 38.7312 -13.2235 81.3516 -61.0013 81.3516 6.85294 GPRESSAVG: 48456500 16.8403 37.4256 -61.0756 36.5786 -12.2885 81.2397 -61.2126 80.6493 7.47081 TIMING: 48456500 CPU: 63551.1, 0.00847443/step Wall: 63551.1, 0.00847443/step, 3.63341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48456500 1896.9953 10330.2643 6823.4576 85.0366 -67368.1027 -902.8383 0.0000 0.0000 22012.8209 -27122.3664 311.0743 -49135.1873 -26956.6905 310.3850 -514.4719 -492.1170 310601.5269 3.7750 4.0075 PRESSURE: 48457000 -258.93 212.155 142.002 212.155 -1009.9 -231.945 142.002 -231.945 -536.166 GPRESSURE: 48457000 -293.032 179.575 152.576 301.306 -701.368 -195.466 116.591 -252.939 -691.82 PRESSAVG: 48457000 1.19788 19.1813 8.98836 19.1813 4.36362 47.0516 8.98836 47.0516 15.2926 GPRESSAVG: 48457000 1.44111 19.4296 9.41331 19.8708 2.42331 46.4767 6.98132 47.3333 15.4818 TIMING: 48457000 CPU: 63555.3, 0.00842622/step Wall: 63555.3, 0.00842622/step, 3.61157 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48457000 1904.4750 10371.6874 6805.8169 106.0523 -67460.9781 -736.4087 0.0000 0.0000 22023.0808 -26986.2743 311.2193 -49009.3551 -26814.0607 311.3225 -601.6636 -562.0732 310969.5596 6.9514 6.4487 PRESSURE: 48457500 -279.833 -109.389 35.1655 -109.389 -298.976 -212.046 35.1655 -212.046 -18.4002 GPRESSURE: 48457500 -344.586 -72.1097 39.3388 -73.0839 -152.63 -176.13 17.1087 -239.794 -17.583 PRESSAVG: 48457500 24.5129 -21.9679 -37.7697 -21.9679 -41.4254 26.7385 -37.7697 26.7385 11.4399 GPRESSAVG: 48457500 22.0877 -22.8026 -38.2696 -20.828 -41.4556 27.3103 -39.9788 26.8696 11.4048 TIMING: 48457500 CPU: 63559.5, 0.00841144/step Wall: 63559.5, 0.00841144/step, 3.60407 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48457500 1970.3498 10418.3123 6830.6351 74.6877 -67672.3346 -736.0693 0.0000 0.0000 21996.2026 -27118.2164 310.8394 -49114.4190 -26944.3952 310.3379 -199.0699 -171.5996 310834.5232 -1.8242 -2.6544 LDB: ============= START OF LOAD BALANCING ============== 63565.1 LDB: ============== END OF LOAD BALANCING =============== 63565.1 LDB: =============== DONE WITH MIGRATION ================ 63565.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63565.5 LDB: Largest compute 754 load 0.040658 is 13.7% of average load 0.297853 LDB: Average compute 0.010239 is 3.4% of average load 0.297853 LDB: TIME 63565.5 LOAD: AVG 0.297853 MAX 0.315622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63565.5 LOAD: AVG 0.297853 MAX 0.315622 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63565.5 LOAD: AVG 0.297853 MAX 0.314053 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63565.5 LDB: =============== DONE WITH MIGRATION ================ 63565.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48458000 855.874 -70.1895 132.246 -70.1895 980.526 -4.21212 132.246 -4.21212 -196.606 GPRESSURE: 48458000 890.47 -118.117 40.0061 -204.051 931.034 15.5662 48.7916 -39.872 -144.004 PRESSAVG: 48458000 2.21089 54.9605 20.281 54.9605 20.9303 21.9017 20.281 21.9017 1.42273 GPRESSAVG: 48458000 1.80037 55.0335 20.328 55.768 21.4633 21.2964 19.7387 21.4337 0.429207 TIMING: 48458000 CPU: 63563.7, 0.00841111/step Wall: 63563.7, 0.00841111/step, 3.60276 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48458000 1886.6042 10403.3434 6770.2775 92.5843 -67664.0561 -510.4169 0.0000 0.0000 21851.9786 -27169.6851 308.8013 -49021.6637 -26994.8230 311.3235 546.5979 559.1668 310808.6401 8.1880 7.8976 PRESSURE: 48458500 -240.307 119.24 -232.506 119.24 459.482 396.673 -232.506 396.673 -144.023 GPRESSURE: 48458500 -91.4616 296.386 -110.781 127.217 262.216 340.173 -94.6821 426.55 -56.1609 PRESSAVG: 48458500 0.0119101 1.15869 63.3919 1.15869 20.1493 -9.7417 63.3919 -9.7417 -24.1484 GPRESSAVG: 48458500 -1.11422 3.54287 62.9832 -0.441185 19.3872 -8.5914 64.6845 -11.9678 -21.5595 TIMING: 48458500 CPU: 63567.9, 0.00837222/step Wall: 63567.9, 0.00837222/step, 3.58494 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48458500 1919.4750 10393.9916 6800.3118 93.7178 -67859.0767 -491.7172 0.0000 0.0000 22142.3534 -27000.9443 312.9048 -49143.2977 -26826.9373 311.0537 25.0510 38.1980 310835.6066 -1.3291 -1.0955 PRESSURE: 48459000 432.581 26.6284 -564.498 26.6284 79.4952 -87.2609 -564.498 -87.2609 -483.425 GPRESSURE: 48459000 429.838 -228.321 -565.482 78.2455 -18.7461 -76.6541 -611.045 -17.1672 -376.389 PRESSAVG: 48459000 47.0868 9.48175 78.5855 9.48175 -7.01964 -2.87809 78.5855 -2.87809 1.74226 GPRESSAVG: 48459000 46.3235 9.40548 79.6434 9.96632 -5.83355 -3.56211 76.9309 -1.43721 2.53542 TIMING: 48459000 CPU: 63572.1, 0.00837914/step Wall: 63572.1, 0.00837914/step, 3.58674 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48459000 1801.6165 10417.6101 6784.8145 81.2624 -67751.1882 -634.9422 0.0000 0.0000 21948.7574 -27352.0695 310.1690 -49300.8269 -27186.6107 311.0994 9.5505 11.5677 310292.7471 13.9365 14.3418 PRESSURE: 48459500 363.357 6.38217 137.955 6.38217 98.5344 94.1295 137.955 94.1295 -139.768 GPRESSURE: 48459500 485.29 -95.8928 141.773 -157.087 163.492 27.0256 79.9102 70.4176 -236.707 PRESSAVG: 48459500 -53.6152 5.6592 -12.0384 5.6592 34.088 38.6089 -12.0384 38.6089 38.7629 GPRESSAVG: 48459500 -54.6949 4.56001 -13.5214 4.48716 36.6148 38.5659 -11.9465 37.489 37.7179 TIMING: 48459500 CPU: 63576.3, 0.00838456/step Wall: 63576.3, 0.00838456/step, 3.58789 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48459500 1881.7634 10444.7634 6834.2843 83.1407 -67781.9062 -630.5725 0.0000 0.0000 21675.2461 -27493.2809 306.3038 -49168.5270 -27334.2238 309.5967 107.3744 137.3586 310299.5607 6.4119 6.5459 LDB: ============= START OF LOAD BALANCING ============== 63578.6 LDB: ============== END OF LOAD BALANCING =============== 63578.6 LDB: =============== DONE WITH MIGRATION ================ 63578.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63578.9 LDB: Largest compute 754 load 0.039806 is 13.4% of average load 0.296850 LDB: Average compute 0.010231 is 3.4% of average load 0.296850 LDB: TIME 63578.9 LOAD: AVG 0.29685 MAX 0.323589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63578.9 LOAD: AVG 0.29685 MAX 0.323589 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63578.9 LOAD: AVG 0.29685 MAX 0.312882 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63578.9 LDB: =============== DONE WITH MIGRATION ================ 63578.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48460000 WRITING COORDINATES TO RESTART FILE AT STEP 48460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48460000 -120.014 387.696 -295.521 387.696 -479.225 333.796 -295.521 333.796 -357.963 GPRESSURE: 48460000 -35.9491 358.396 -268.412 497.615 -471.489 171.802 -38.7771 337.703 -307.853 PRESSAVG: 48460000 4.94352 37.0095 24.1336 37.0095 -2.37982 98.1775 24.1336 98.1775 -2.35038 GPRESSAVG: 48460000 5.85079 37.0378 23.3485 36.6176 -1.50778 98.5819 26.0254 98.8508 -3.57205 TIMING: 48460000 CPU: 63580.6, 0.00848479/step Wall: 63580.6, 0.00848479/step, 3.6296 hours remaining, 3852.328125 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: 48460000 1847.7372 10217.6466 6824.3920 76.6498 -67635.6713 -755.6534 0.0000 0.0000 21975.1173 -27449.7817 310.5415 -49424.8990 -27259.9418 307.9970 -319.0673 -271.7637 310991.4350 0.0711 0.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48460000 PRESSURE: 48460500 435.843 -175.477 0.0248475 -175.477 1.77747 295.562 0.0248474 295.562 -141.563 GPRESSURE: 48460500 491.695 -246.967 12.6101 -18.5402 114.098 193.131 107.128 215.906 -175.867 PRESSAVG: 48460500 -44.4132 -33.4327 73.3898 -33.4327 -6.13582 25.7917 73.3898 25.7917 4.8568 GPRESSAVG: 48460500 -45.9788 -32.5608 71.5409 -34.5904 -7.29596 24.833 72.3367 28.1192 6.1406 TIMING: 48460500 CPU: 63584.8, 0.00843229/step Wall: 63584.8, 0.00843229/step, 3.60597 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48460500 1864.2012 10251.4503 6783.6137 84.0821 -67610.8311 -635.9711 0.0000 0.0000 21939.5461 -27323.9088 310.0388 -49263.4548 -27143.8850 309.9972 98.6857 143.3084 310517.5496 -15.2307 -15.7114 PRESSURE: 48461000 -297.801 22.9416 123.542 22.9416 121.113 138.737 123.542 138.737 -573.966 GPRESSURE: 48461000 -251.243 60.8919 -100.87 61.112 -30.3609 358.383 46.9804 -3.75206 -483.372 PRESSAVG: 48461000 80.3784 8.10569 -29.0735 8.10569 -63.7417 40.1669 -29.0735 40.1669 -5.0575 GPRESSAVG: 48461000 80.3478 7.32239 -27.3425 11.819 -64.0913 38.6357 -29.2278 38.5691 -6.15985 TIMING: 48461000 CPU: 63589, 0.00850226/step Wall: 63589, 0.00850226/step, 3.63472 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48461000 1919.0599 10418.3699 6751.3220 78.7842 -67491.1874 -798.2591 0.0000 0.0000 21941.9761 -27179.9344 310.0731 -49121.9105 -27002.0494 310.6792 -250.2182 -254.9919 310730.9291 3.8597 3.3656 LDB: ============= START OF LOAD BALANCING ============== 63592.1 LDB: ============== END OF LOAD BALANCING =============== 63592.1 LDB: =============== DONE WITH MIGRATION ================ 63592.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63592.4 LDB: Largest compute 754 load 0.043881 is 14.7% of average load 0.297794 LDB: Average compute 0.010205 is 3.4% of average load 0.297794 LDB: TIME 63592.5 LOAD: AVG 0.297794 MAX 0.329441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63592.5 LOAD: AVG 0.297794 MAX 0.329441 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63592.5 LOAD: AVG 0.297794 MAX 0.313635 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63592.5 LDB: =============== DONE WITH MIGRATION ================ 63592.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48461500 -492.152 14.7215 -19.9053 14.7215 103.254 329.394 -19.9053 329.394 -392.614 GPRESSURE: 48461500 -440.682 -104.475 32.3674 -34.7473 22.0765 134.344 -92.0994 678.359 -342.934 PRESSAVG: 48461500 99.9328 -36.5477 17.2687 -36.5477 -96.5438 8.17786 17.2687 8.17786 -13.3944 GPRESSAVG: 48461500 100.645 -36.4744 17.5853 -36.921 -95.5527 6.93954 15.8946 10.5371 -13.5172 TIMING: 48461500 CPU: 63593.3, 0.00845084/step Wall: 63593.3, 0.00845084/step, 3.61156 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48461500 1887.9920 10361.9519 6804.2985 79.0577 -67281.4381 -777.4564 0.0000 0.0000 22066.4179 -26859.1765 311.8317 -48925.5944 -26677.9646 311.3465 -260.5042 -253.8467 311937.0188 -3.3351 -2.8084 PRESSURE: 48462000 241.526 76.8693 -38.2662 76.8693 395.626 -207.162 -38.2662 -207.162 -350.624 GPRESSURE: 48462000 205.733 11.9995 -158.34 -47.2485 285.098 -135.675 -77.3978 -281.797 -107.398 PRESSAVG: 48462000 19.5577 -21.8868 -16.2813 -21.8868 -52.9201 -10.4066 -16.2813 -10.4066 -9.02595 GPRESSAVG: 48462000 21.054 -19.9874 -15.8964 -21.8978 -52.2609 -9.11903 -15.8803 -11.6117 -7.17273 TIMING: 48462000 CPU: 63597.4, 0.00839089/step Wall: 63597.4, 0.00839089/step, 3.58477 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48462000 1849.4959 10339.8924 6846.4656 76.6801 -67566.0798 -559.4370 0.0000 0.0000 22191.8332 -26821.1497 313.6040 -49012.9829 -26649.1274 312.9242 95.5092 127.8109 311975.8058 -14.1295 -12.7932 PRESSURE: 48462500 -116.607 -4.04129 -63.7035 -4.04129 16.3336 -236.543 -63.7035 -236.543 105.418 GPRESSURE: 48462500 -25.1076 -86.5181 -216.586 -162.466 -102.929 -379.559 85.5174 -216.266 208.672 PRESSAVG: 48462500 36.8842 -31.0891 -47.7281 -31.0891 -14.0281 -16.2065 -47.7281 -16.2065 -0.104465 GPRESSAVG: 48462500 38.3758 -30.9583 -46.759 -32.021 -13.9386 -14.638 -46.6087 -18.5226 -0.907623 TIMING: 48462500 CPU: 63601.7, 0.00846259/step Wall: 63601.7, 0.00846259/step, 3.61423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48462500 1856.9351 10273.1497 6826.8874 84.4851 -67537.0508 -572.0596 0.0000 0.0000 22010.1408 -27057.5122 311.0364 -49067.6530 -26894.3037 312.3159 1.7148 26.8782 310770.3805 7.5839 7.8432 LDB: ============= START OF LOAD BALANCING ============== 63605.6 LDB: ============== END OF LOAD BALANCING =============== 63605.6 LDB: =============== DONE WITH MIGRATION ================ 63605.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63605.9 LDB: Largest compute 754 load 0.041979 is 14.1% of average load 0.297114 LDB: Average compute 0.010232 is 3.4% of average load 0.297114 LDB: TIME 63605.9 LOAD: AVG 0.297114 MAX 0.328074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63606 LOAD: AVG 0.297114 MAX 0.328074 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63606 LOAD: AVG 0.297114 MAX 0.31327 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63606 LDB: =============== DONE WITH MIGRATION ================ 63606 Info: useSync: 1 useProxySync: 0 PRESSURE: 48463000 155.651 7.00972 90.504 7.00972 -257.952 -247.683 90.504 -247.683 -17.9935 GPRESSURE: 48463000 246.653 41.0986 280.31 143.484 -248.399 -310.07 51.299 -440.29 -35.2054 PRESSAVG: 48463000 22.0258 11.2596 -48.7121 11.2596 10.506 48.2682 -48.7121 48.2682 -5.8465 GPRESSAVG: 48463000 22.3834 12.1878 -47.9486 10.045 8.45942 47.1552 -48.974 49.6416 -6.27908 TIMING: 48463000 CPU: 63605.9, 0.00847702/step Wall: 63605.9, 0.00847702/step, 3.61921 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48463000 1851.8298 10264.6951 6810.0046 81.4071 -67577.6399 -542.8383 0.0000 0.0000 22090.8371 -27021.7044 312.1768 -49112.5415 -26851.3138 310.9281 -40.0982 -12.3172 311468.6061 8.8951 8.1879 PRESSURE: 48463500 172.964 618.801 336.121 618.801 308.677 73.6259 336.121 73.6259 -5.42113 GPRESSURE: 48463500 184.762 523.228 108.583 536.351 402.104 -127.779 304.601 4.81837 -33.87 PRESSAVG: 48463500 14.6883 30.4334 -27.7924 30.4334 8.35684 37.0744 -27.7924 37.0744 -37.1657 GPRESSAVG: 48463500 12.7026 30.7843 -28.2128 29.0086 8.9997 37.8541 -27.5287 36.593 -37.1691 TIMING: 48463500 CPU: 63610.1, 0.0084061/step Wall: 63610.1, 0.0084061/step, 3.58777 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48463500 1845.1842 10287.2202 6805.1689 102.0254 -67435.1713 -683.6491 0.0000 0.0000 21768.5498 -27310.6719 307.6224 -49079.2218 -27144.4388 310.5432 158.7398 184.3320 311230.7781 -4.7068 -5.1556 PRESSURE: 48464000 -102.403 -288.379 47.5433 -288.379 -688.936 137.272 47.5433 137.272 392.571 GPRESSURE: 48464000 15.3427 -378.069 -102.354 -190.728 -624.521 48.254 33.4654 47.0868 274.12 PRESSAVG: 48464000 23.7123 27.1757 21.2664 27.1757 -6.47338 32.5681 21.2664 32.5681 -11.8091 GPRESSAVG: 48464000 22.4782 26.7531 20.0149 28.5578 -3.22049 33.4574 20.8646 31.147 -12.0089 TIMING: 48464000 CPU: 63614.3, 0.00845188/step Wall: 63614.3, 0.00845188/step, 3.60613 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48464000 1829.9196 10405.1914 6829.8909 90.3792 -67650.2032 -669.5502 0.0000 0.0000 22005.3806 -27158.9918 310.9691 -49164.3724 -26983.7731 309.8094 -132.9226 -111.6860 311284.6675 1.8100 2.4163 LDB: ============= START OF LOAD BALANCING ============== 63619.1 LDB: ============== END OF LOAD BALANCING =============== 63619.1 LDB: =============== DONE WITH MIGRATION ================ 63619.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63619.4 LDB: Largest compute 952 load 0.042105 is 14.0% of average load 0.299761 LDB: Average compute 0.010218 is 3.4% of average load 0.299761 LDB: TIME 63619.4 LOAD: AVG 0.299761 MAX 0.322718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63619.4 LOAD: AVG 0.299761 MAX 0.322718 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63619.4 LOAD: AVG 0.299761 MAX 0.315784 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63619.5 LDB: =============== DONE WITH MIGRATION ================ 63619.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48464500 269.567 371.619 -257.469 371.619 219.283 20.6894 -257.469 20.6894 -296.545 GPRESSURE: 48464500 394.617 356.636 -178.31 269.184 74.1032 -25.7666 -167.709 -231.619 -202.117 PRESSAVG: 48464500 20.1036 70.4147 73.6792 70.4147 69.6159 70.4849 73.6792 70.4849 -11.2674 GPRESSAVG: 48464500 19.8604 70.4572 74.3311 69.7571 68.1571 72.1307 72.3737 70.2385 -11.8667 TIMING: 48464500 CPU: 63618.6, 0.00844197/step Wall: 63618.6, 0.00844197/step, 3.60073 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48464500 1887.1537 10464.1241 6827.3398 71.8814 -67280.1167 -786.3760 0.0000 0.0000 21976.9150 -26839.0788 310.5669 -48815.9938 -26674.2775 311.5335 64.1014 88.8677 312496.8463 26.1507 25.3836 WRITING COORDINATES TO DCD FILE AT STEP 48465000 WRITING COORDINATES TO RESTART FILE AT STEP 48465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48465000 100.532 -302.236 286.477 -302.236 286.876 -50.9262 286.477 -50.9262 345.758 GPRESSURE: 48465000 173.63 -258.489 349.978 -235.296 268.802 -102.523 44.2345 171.757 367.157 PRESSAVG: 48465000 53.3406 16.592 38.8939 16.592 -42.6411 84.7144 38.8939 84.7144 -3.1967 GPRESSAVG: 48465000 54.1158 14.9687 40.2099 16.3017 -42.2772 87.4145 39.8867 86.4163 -4.79161 TIMING: 48465000 CPU: 63622.8, 0.00841782/step Wall: 63622.8, 0.00841782/step, 3.58926 hours remaining, 3852.328125 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: 48465000 1889.7993 10352.7282 6884.4619 96.5064 -67837.0710 -503.3087 0.0000 0.0000 22225.1476 -26891.7362 314.0748 -49116.8839 -26707.1025 312.2532 244.3884 269.8632 311397.7224 2.5009 2.3490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48465000 PRESSURE: 48465500 194.498 -115.984 -49.3778 -115.984 743.363 -491.624 -49.3778 -491.624 -317.047 GPRESSURE: 48465500 118.396 -111.799 93.0616 -83.1545 718.5 -216.978 -93.1821 -454.912 -127.71 PRESSAVG: 48465500 -24.7284 41.4631 27.2787 41.4631 20.1124 15.6051 27.2787 15.6051 5.23272 GPRESSAVG: 48465500 -24.3996 43.394 27.5434 41.4259 17.6326 13.7118 26.9007 16.1523 6.25656 TIMING: 48465500 CPU: 63627, 0.00840403/step Wall: 63627, 0.00840403/step, 3.58222 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48465500 1863.1959 10497.8586 6831.9607 82.0824 -67625.5748 -621.0691 0.0000 0.0000 22162.4617 -26809.0845 313.1889 -48971.5463 -26645.2136 312.7543 206.9379 236.3953 310903.2787 0.2056 -0.1701 LDB: ============= START OF LOAD BALANCING ============== 63632.6 LDB: ============== END OF LOAD BALANCING =============== 63632.6 LDB: =============== DONE WITH MIGRATION ================ 63632.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63632.9 LDB: Largest compute 952 load 0.041044 is 13.8% of average load 0.297757 LDB: Average compute 0.010227 is 3.4% of average load 0.297757 LDB: TIME 63632.9 LOAD: AVG 0.297757 MAX 0.322728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63632.9 LOAD: AVG 0.297757 MAX 0.322728 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63632.9 LOAD: AVG 0.297757 MAX 0.312964 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63632.9 LDB: =============== DONE WITH MIGRATION ================ 63632.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48466000 -253.812 -66.069 -16.044 -66.069 -621.319 -128.27 -16.044 -128.27 -515.906 GPRESSURE: 48466000 -255.286 25.4764 -168.503 -177.199 -677.544 -143.16 -112.195 179.193 -356.443 PRESSAVG: 48466000 20.1245 47.5991 -12.8052 47.5991 -1.31561 -2.90276 -12.8052 -2.90276 21.6328 GPRESSAVG: 48466000 18.6675 46.9708 -14.7289 47.2246 0.0961284 -1.92195 -12.9262 -4.12991 20.741 TIMING: 48466000 CPU: 63631.2, 0.00837025/step Wall: 63631.2, 0.00837025/step, 3.56666 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48466000 1924.1454 10381.6260 6857.3358 85.9329 -67700.4054 -675.3438 0.0000 0.0000 21990.6162 -27136.0929 310.7605 -49126.7091 -26972.1763 312.1932 -463.6787 -429.7576 310888.5064 13.4806 13.1682 PRESSURE: 48466500 -54.6056 -165.387 -76.6313 -165.387 286.552 254.551 -76.6313 254.551 220.806 GPRESSURE: 48466500 -86.7261 -91.9158 -76.8371 -60.4283 370.751 176.362 38.1643 407.734 264.224 PRESSAVG: 48466500 27.3905 30.4889 -24.5136 30.4889 -6.84165 5.41323 -24.5136 5.41323 -10.1253 GPRESSAVG: 48466500 25.3367 27.7021 -25.1845 30.1399 -5.56632 6.12723 -22.752 4.65958 -9.94843 TIMING: 48466500 CPU: 63635.3, 0.00836733/step Wall: 63635.3, 0.00836733/step, 3.56425 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48466500 1910.6477 10468.9328 6820.2248 85.3105 -67917.0611 -487.5912 0.0000 0.0000 22043.6136 -27075.9230 311.5094 -49119.5366 -26912.3643 311.1980 150.9177 182.7495 310154.4195 3.4745 3.2740 PRESSURE: 48467000 -297.71 -127.196 -313.29 -127.196 -578.876 139.277 -313.29 139.277 -180.417 GPRESSURE: 48467000 -288.549 -96.2364 -265.388 -70.7604 -614.284 9.28999 -88.5114 362.753 -38.3154 PRESSAVG: 48467000 46.8077 13.5019 -13.6802 13.5019 -75.5038 22.5561 -13.6802 22.5561 -10.7059 GPRESSAVG: 48467000 45.9447 13.9167 -12.7726 13.3725 -75.2025 22.2278 -15.5099 20.4911 -11.0066 TIMING: 48467000 CPU: 63639.5, 0.0083265/step Wall: 63639.5, 0.0083265/step, 3.5457 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48467000 1878.2250 10343.5363 6797.3954 90.1737 -67551.7060 -793.1077 0.0000 0.0000 22092.8609 -27142.6222 312.2054 -49235.4831 -26956.1379 310.3505 -352.3345 -313.7160 311486.5708 -13.1340 -13.4215 PRESSURE: 48467500 402.449 -64.0707 -90.6701 -64.0707 682.838 91.8267 -90.6701 91.8267 -530.928 GPRESSURE: 48467500 323.058 -128.324 -43.019 -24.0458 562.137 115.268 -117.514 -62.569 -231.074 PRESSAVG: 48467500 85.2073 -20.0361 -3.66361 -20.0361 -38.6567 5.91152 -3.66361 5.91152 -7.27967 GPRESSAVG: 48467500 85.487 -21.455 -4.45961 -19.205 -39.4667 7.49306 -2.06268 7.66604 -6.80713 TIMING: 48467500 CPU: 63643.7, 0.00842807/step Wall: 63643.7, 0.00842807/step, 3.58778 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48467500 1838.5055 10339.1077 6859.4323 89.2184 -67696.6480 -516.4108 0.0000 0.0000 22110.5561 -26976.2387 312.4554 -49086.7948 -26799.0162 311.0232 184.7865 218.0403 311671.7627 13.0903 13.0710 LDB: ============= START OF LOAD BALANCING ============== 63646 LDB: ============== END OF LOAD BALANCING =============== 63646 LDB: =============== DONE WITH MIGRATION ================ 63646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63646.3 LDB: Largest compute 952 load 0.040755 is 13.6% of average load 0.298946 LDB: Average compute 0.010225 is 3.4% of average load 0.298946 LDB: TIME 63646.3 LOAD: AVG 0.298946 MAX 0.322328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63646.3 LOAD: AVG 0.298946 MAX 0.322328 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63646.3 LOAD: AVG 0.298946 MAX 0.315087 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63646.3 LDB: =============== DONE WITH MIGRATION ================ 63646.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48468000 495.019 242.338 -218.467 242.338 197.396 194.77 -218.467 194.77 -199.026 GPRESSURE: 48468000 399.906 324.181 -228.676 331.734 261.75 134.715 3.19137 262.662 -157.127 PRESSAVG: 48468000 72.1928 -13.2822 76.6917 -13.2822 -16.9697 55.9668 76.6917 55.9668 -12.4303 GPRESSAVG: 48468000 71.4978 -12.2859 74.916 -11.77 -17.4854 55.925 75.5979 56.2416 -14.6893 TIMING: 48468000 CPU: 63647.9, 0.00840355/step Wall: 63647.9, 0.00840355/step, 3.57618 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48468000 1889.5672 10283.7572 6823.2359 84.3756 -67770.3869 -454.3197 0.0000 0.0000 21889.1021 -27254.6685 309.3260 -49143.7706 -27082.2375 311.9133 164.4631 168.1764 312806.2641 14.2642 13.1077 PRESSURE: 48468500 79.2261 -329.808 304.891 -329.808 -146.097 -101.674 304.891 -101.674 276.686 GPRESSURE: 48468500 124.837 -89.9755 412.109 -380.483 -126.681 -159.779 261.626 -212.99 192.528 PRESSAVG: 48468500 78.3441 -43.9153 -16.7436 -43.9153 -52.6987 29.6838 -16.7436 29.6838 33.5661 GPRESSAVG: 48468500 79.5534 -44.2671 -14.7756 -45.3454 -53.7921 29.6194 -17.1189 31.9163 35.4304 TIMING: 48468500 CPU: 63652.1, 0.00841358/step Wall: 63652.1, 0.00841358/step, 3.57928 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48468500 1915.0816 10359.6810 6841.1387 78.8883 -67524.2158 -757.4275 0.0000 0.0000 21950.6167 -27136.2371 310.1952 -49086.8537 -26965.9455 309.6863 69.9384 63.5611 311525.9296 19.7372 20.3972 PRESSURE: 48469000 573.848 152.545 -69.4161 152.545 -40.0233 -328.287 -69.4161 -328.287 -21.1623 GPRESSURE: 48469000 411.671 185.454 8.62951 50.2946 -64.6676 -236.265 -41.3359 -133.774 205.642 PRESSAVG: 48469000 50.4304 -20.8571 55.1074 -20.8571 5.35005 -3.818 55.1074 -3.818 -17.0153 GPRESSAVG: 48469000 50.0359 -22.5648 54.996 -20.3119 6.15855 -4.22434 54.7793 -3.89793 -16.1035 TIMING: 48469000 CPU: 63656.4, 0.0084472/step Wall: 63656.4, 0.0084472/step, 3.59241 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48469000 1870.9975 10354.8653 6875.2269 85.5739 -67696.2708 -610.0597 0.0000 0.0000 22046.5767 -27073.0903 311.5513 -49119.6670 -26900.3265 310.7245 170.8875 184.2150 310368.6325 12.9217 13.3636 LDB: ============= START OF LOAD BALANCING ============== 63659.4 LDB: ============== END OF LOAD BALANCING =============== 63659.4 LDB: =============== DONE WITH MIGRATION ================ 63659.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63659.8 LDB: Largest compute 520 load 0.039735 is 13.3% of average load 0.298358 LDB: Average compute 0.010246 is 3.4% of average load 0.298358 LDB: TIME 63659.8 LOAD: AVG 0.298358 MAX 0.323826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63659.8 LOAD: AVG 0.298358 MAX 0.323826 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63659.8 LOAD: AVG 0.298358 MAX 0.31459 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63659.8 LDB: =============== DONE WITH MIGRATION ================ 63659.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48469500 545.142 185.797 -159.032 185.797 423.127 -344.935 -159.032 -344.935 -139.473 GPRESSURE: 48469500 569.043 291.03 -148.705 188.369 405.918 -431.084 -249.017 -175.062 -134.998 PRESSAVG: 48469500 7.44362 -26.9484 60.8324 -26.9484 24.2893 3.46563 60.8324 3.46563 33.3199 GPRESSAVG: 48469500 4.87576 -24.3249 59.5629 -28.5498 24.8427 2.63484 62.1806 2.61358 34.147 TIMING: 48469500 CPU: 63660.6, 0.00845242/step Wall: 63660.6, 0.00845242/step, 3.59345 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48469500 1916.7514 10352.0501 6889.8576 73.5324 -67664.5708 -571.3727 0.0000 0.0000 21940.6996 -27063.0524 310.0551 -49003.7520 -26891.8744 310.3522 276.2654 279.9879 310414.5526 21.6843 21.2885 WRITING COORDINATES TO DCD FILE AT STEP 48470000 WRITING COORDINATES TO RESTART FILE AT STEP 48470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48470000 -543.427 -35.6239 -21.3168 -35.6239 53.6791 86.7229 -21.3168 86.7229 83.0328 GPRESSURE: 48470000 -535.31 -94.1977 -52.5611 72.7382 52.8295 75.8279 102.721 146.695 196.482 PRESSAVG: 48470000 -8.10805 -26.8158 -32.4474 -26.8158 -38.5807 0.699035 -32.4474 0.699035 -19.2745 GPRESSAVG: 48470000 -7.4536 -27.8784 -32.3442 -25.726 -40.9056 1.13679 -31.5867 0.632409 -20.079 TIMING: 48470000 CPU: 63664.9, 0.00855292/step Wall: 63664.9, 0.00855292/step, 3.63499 hours remaining, 3852.328125 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: 48470000 1887.8115 10308.1421 6804.1267 80.5414 -67828.2213 -480.3477 0.0000 0.0000 22075.9971 -27151.9504 311.9671 -49227.9474 -26984.0800 311.1995 -135.5718 -95.3328 311705.3250 -21.9877 -22.8128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48470000 PRESSURE: 48470500 126.721 -186.574 -233.572 -186.574 592.134 -92.4592 -233.572 -92.4592 668.734 GPRESSURE: 48470500 300.851 -7.34901 -238.329 44.0941 700.384 -86.3616 -385.925 47.5124 441.851 PRESSAVG: 48470500 42.5958 1.22906 -51.0567 1.22906 -9.85983 9.78206 -51.0567 9.78206 8.78612 GPRESSAVG: 48470500 41.205 1.3264 -49.5778 2.04895 -7.99226 10.6053 -51.2154 9.42274 7.54942 TIMING: 48470500 CPU: 63669.1, 0.00843121/step Wall: 63669.1, 0.00843121/step, 3.58209 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48470500 1838.7474 10434.3619 6812.2592 95.9541 -67629.7042 -598.5280 0.0000 0.0000 21869.5541 -27177.3555 309.0497 -49046.9097 -27009.0633 310.4168 462.5299 481.0287 310883.4445 13.8407 13.5874 LDB: ============= START OF LOAD BALANCING ============== 63673 LDB: ============== END OF LOAD BALANCING =============== 63673 LDB: =============== DONE WITH MIGRATION ================ 63673 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63673.3 LDB: Largest compute 754 load 0.040785 is 13.8% of average load 0.296500 LDB: Average compute 0.010186 is 3.4% of average load 0.296500 LDB: TIME 63673.3 LOAD: AVG 0.2965 MAX 0.31936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63673.3 LOAD: AVG 0.2965 MAX 0.31936 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63673.3 LOAD: AVG 0.2965 MAX 0.312725 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63673.3 LDB: =============== DONE WITH MIGRATION ================ 63673.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48471000 452.593 -126.001 -19.6553 -126.001 580.972 -157.75 -19.6553 -157.75 -342.592 GPRESSURE: 48471000 486.088 -257.428 -92.9647 -319.048 536.628 -256.817 117.71 -229.257 -205.479 PRESSAVG: 48471000 45.0871 35.7971 -37.3046 35.7971 -16.6374 33.9017 -37.3046 33.9017 -5.87988 GPRESSAVG: 48471000 45.2813 36.7221 -38.3394 34.7204 -15.5532 33.4711 -37.9327 33.3984 -5.6623 TIMING: 48471000 CPU: 63673.3, 0.00845973/step Wall: 63673.3, 0.00845973/step, 3.59304 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48471000 1877.9562 10397.3626 6834.9985 76.2320 -68154.2858 -303.1314 0.0000 0.0000 22003.3673 -27267.5004 310.9407 -49270.8678 -27100.8829 310.2280 230.3243 272.4123 312010.1863 7.5233 8.0219 PRESSURE: 48471500 115.672 -172.291 -153.68 -172.291 -3.0889 225.169 -153.68 225.169 -297.752 GPRESSURE: 48471500 248.294 -146.53 -313.369 15.2132 -207.343 305.414 90.1397 230.557 -142.667 PRESSAVG: 48471500 -46.7804 19.5162 12.4213 19.5162 17.4797 -4.08573 12.4213 -4.08573 -3.35033 GPRESSAVG: 48471500 -46.0588 19.1203 12.507 22.15 14.9941 -4.59932 13.7338 -2.68251 -3.93909 TIMING: 48471500 CPU: 63677.5, 0.00847291/step Wall: 63677.5, 0.00847291/step, 3.59746 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48471500 1869.9748 10289.9042 6880.2455 84.3274 -67806.5920 -544.1791 0.0000 0.0000 21948.7320 -27277.5873 310.1686 -49226.3192 -27099.0459 310.2618 -61.7228 -33.9052 311364.0140 -10.8837 -11.6679 PRESSURE: 48472000 836.032 298.095 71.4668 298.095 308.972 -119.562 71.4668 -119.562 41.5427 GPRESSURE: 48472000 665.848 159.625 53.8654 349.21 355.534 -159.684 -120.528 16.8871 261.654 PRESSAVG: 48472000 -60.9922 21.426 22.749 21.426 11.6131 29.8978 22.749 29.8978 -18.2679 GPRESSAVG: 48472000 -62.842 21.5266 23.1279 17.846 12.742 30.1774 22.2355 28.9831 -18.4227 TIMING: 48472000 CPU: 63681.7, 0.00840057/step Wall: 63681.7, 0.00840057/step, 3.56557 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48472000 1819.5891 10420.2985 6854.5155 85.4933 -67738.1235 -603.8176 0.0000 0.0000 21940.7255 -27221.3192 310.0555 -49162.0447 -27052.4241 310.2234 395.5156 427.6785 310287.2348 -22.5490 -22.8409 LDB: ============= START OF LOAD BALANCING ============== 63686.5 LDB: ============== END OF LOAD BALANCING =============== 63686.5 LDB: =============== DONE WITH MIGRATION ================ 63686.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63686.9 LDB: Largest compute 754 load 0.041443 is 13.9% of average load 0.298010 LDB: Average compute 0.010251 is 3.4% of average load 0.298010 LDB: TIME 63686.9 LOAD: AVG 0.29801 MAX 0.324226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63686.9 LOAD: AVG 0.29801 MAX 0.324226 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63686.9 LOAD: AVG 0.29801 MAX 0.313742 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63686.9 LDB: =============== DONE WITH MIGRATION ================ 63686.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48472500 2.71902 236.458 -211.535 236.458 -39.0293 55.4514 -211.535 55.4514 513.76 GPRESSURE: 48472500 -46.8393 315.543 -190.308 222.988 24.9147 189.461 -188.096 -32.9325 527.293 PRESSAVG: 48472500 80.312 14.1331 -1.70487 14.1331 -23.4662 25.9665 -1.70487 25.9665 26.5129 GPRESSAVG: 48472500 78.3686 14.2671 -1.91693 16.6883 -24.1662 23.2436 -1.43634 25.4738 27.5104 TIMING: 48472500 CPU: 63686, 0.00849718/step Wall: 63686, 0.00849718/step, 3.6054 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48472500 1870.5240 10341.7762 6877.0237 73.2522 -67651.5578 -634.8603 0.0000 0.0000 22030.8051 -27093.0369 311.3284 -49123.8421 -26922.6558 310.8122 159.1500 168.4563 309901.2580 27.7862 27.2376 PRESSURE: 48473000 258.568 18.6249 331.533 18.6249 -463.984 96.8542 331.533 96.8542 151.022 GPRESSURE: 48473000 106.267 -33.0793 382.376 73.5946 -242.694 106.934 373.766 145.595 162.799 PRESSAVG: 48473000 36.4438 0.129096 38.4227 0.129096 -54.4951 -49.4288 38.4227 -49.4288 -34.3911 GPRESSAVG: 48473000 38.1223 -0.723933 37.9153 0.0381504 -50.9653 -48.2469 41.6788 -50.1715 -34.2575 TIMING: 48473000 CPU: 63690.2, 0.00836553/step Wall: 63690.2, 0.00836553/step, 3.54838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48473000 1855.7248 10616.2981 6807.1378 80.2740 -67784.3962 -542.2340 0.0000 0.0000 21987.9278 -26979.2678 310.7225 -48967.1956 -26807.1294 311.2207 -18.1315 8.7911 311605.4727 -17.4808 -15.7001 PRESSURE: 48473500 728.295 83.634 301.787 83.634 345.126 133.435 301.787 133.435 -55.8883 GPRESSURE: 48473500 671.502 85.4199 227.921 132.322 451.751 74.4481 101.646 79.1739 -3.65423 PRESSAVG: 48473500 36.2472 -16.2473 91.9516 -16.2473 -6.89766 9.90481 91.9516 9.90481 15.3584 GPRESSAVG: 48473500 36.5362 -17.2011 92.6821 -17.5111 -5.56025 10.3647 91.1446 9.91941 15.0824 TIMING: 48473500 CPU: 63694.4, 0.00836303/step Wall: 63694.4, 0.00836303/step, 3.54616 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48473500 1910.0439 10277.4901 6842.9118 80.3761 -67784.8677 -463.2126 0.0000 0.0000 22056.5188 -27080.7397 311.6918 -49137.2585 -26909.1492 311.8409 339.1775 373.1996 311156.3748 14.9026 15.3528 LDB: ============= START OF LOAD BALANCING ============== 63699.9 LDB: ============== END OF LOAD BALANCING =============== 63699.9 LDB: =============== DONE WITH MIGRATION ================ 63699.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63700.3 LDB: Largest compute 952 load 0.039429 is 13.2% of average load 0.298153 LDB: Average compute 0.010227 is 3.4% of average load 0.298153 LDB: TIME 63700.3 LOAD: AVG 0.298153 MAX 0.321012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63700.3 LOAD: AVG 0.298153 MAX 0.321012 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63700.3 LOAD: AVG 0.298153 MAX 0.314183 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63700.3 LDB: =============== DONE WITH MIGRATION ================ 63700.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48474000 376.692 -12.5367 301.298 -12.5367 -390.484 556.458 301.298 556.458 -67.2141 GPRESSURE: 48474000 494.747 -131.037 233.072 -61.2002 -362.685 466.134 246.006 494.436 -194.243 PRESSAVG: 48474000 -76.1675 25.4649 41.4097 25.4649 -15.752 10.288 41.4097 10.288 8.13065 GPRESSAVG: 48474000 -75.365 24.1445 40.9896 25.9511 -16.784 10.5184 42.2725 12.4032 9.07258 TIMING: 48474000 CPU: 63698.5, 0.00836639/step Wall: 63698.5, 0.00836639/step, 3.54642 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48474000 1896.7194 10386.7065 6839.2737 90.0136 -67711.4888 -648.8015 0.0000 0.0000 22026.7674 -27120.8097 311.2714 -49147.5771 -26949.6898 311.8166 -27.0019 -20.7269 311390.3490 -27.9296 -27.6922 PRESSURE: 48474500 -8.2407 -208.04 664.355 -208.04 -520.966 353.262 664.355 353.262 -317.439 GPRESSURE: 48474500 43.7479 -136.369 628.954 -245.882 -428.149 417.385 625.287 206.974 -415.935 PRESSAVG: 48474500 7.69172 17.2628 7.62955 17.2628 -30.9429 66.4421 7.62955 66.4421 17.3258 GPRESSAVG: 48474500 9.57029 19.1921 7.25221 17.8682 -31.5267 65.9546 9.638 66.9382 16.1137 TIMING: 48474500 CPU: 63702.8, 0.0084522/step Wall: 63702.8, 0.0084522/step, 3.58162 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48474500 1893.7310 10351.5653 6837.1518 91.1952 -67872.1973 -680.4684 0.0000 0.0000 22102.8493 -27276.1731 312.3465 -49379.0224 -27103.1154 310.6651 -282.2152 -266.7787 309634.8288 -1.9751 -1.9476 WRITING COORDINATES TO DCD FILE AT STEP 48475000 WRITING COORDINATES TO RESTART FILE AT STEP 48475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48475000 73.0721 14.7189 -467.712 14.7189 -0.681915 235.651 -467.712 235.651 114.414 GPRESSURE: 48475000 115.513 -222.632 -473.874 -81.1278 87.2078 123.707 -464.1 399.35 147.69 PRESSAVG: 48475000 45.5144 -44.7495 25.9612 -44.7495 -32.1511 68.1285 25.9612 68.1285 13.2569 GPRESSAVG: 48475000 44.8592 -43.283 26.6337 -45.4962 -32.1036 68.1417 26.2632 66.9984 14.533 TIMING: 48475000 CPU: 63707, 0.00845002/step Wall: 63707, 0.00845002/step, 3.57952 hours remaining, 3852.328125 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: 48475000 1858.1703 10475.1784 6885.5645 86.8447 -67979.7517 -618.8754 0.0000 0.0000 22016.6465 -27276.2227 311.1283 -49292.8692 -27104.7201 310.5656 62.2680 116.8036 309715.0611 8.8734 9.0962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48475000 PRESSURE: 48475500 75.8579 133.126 -280.216 133.126 -95.1851 -4.69132 -280.216 -4.69132 -234.621 GPRESSURE: 48475500 69.2942 57.5116 -243.479 -37.4404 -127.403 94.6609 -395.483 166.084 -188.335 PRESSAVG: 48475500 13.8792 14.0486 55.6834 14.0486 -15.2765 27.0104 55.6834 27.0104 10.4036 GPRESSAVG: 48475500 13.0319 14.9745 56.7528 14.1107 -13.9429 26.8748 56.1306 27.7559 9.60314 TIMING: 48475500 CPU: 63711.2, 0.00838537/step Wall: 63711.2, 0.00838537/step, 3.55097 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48475500 1849.5439 10445.4947 6814.4716 74.9820 -67868.2815 -519.5571 0.0000 0.0000 21946.0972 -27257.2492 310.1314 -49203.3464 -27078.8636 310.6195 -84.6496 -82.1481 311998.2141 3.0021 2.8974 LDB: ============= START OF LOAD BALANCING ============== 63713.4 LDB: ============== END OF LOAD BALANCING =============== 63713.4 LDB: =============== DONE WITH MIGRATION ================ 63713.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63713.7 LDB: Largest compute 754 load 0.040975 is 13.8% of average load 0.297179 LDB: Average compute 0.010185 is 3.4% of average load 0.297179 LDB: TIME 63713.7 LOAD: AVG 0.297179 MAX 0.320774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63713.8 LOAD: AVG 0.297179 MAX 0.320774 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63713.8 LOAD: AVG 0.297179 MAX 0.313203 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63713.8 LDB: =============== DONE WITH MIGRATION ================ 63713.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48476000 -809.033 -163.836 385.308 -163.836 -413.243 -253.943 385.308 -253.943 -335.327 GPRESSURE: 48476000 -694.089 -74.4678 262.617 -189.771 -377.669 -217.616 222.762 -317.601 -453.745 PRESSAVG: 48476000 2.76531 -26.307 63.0869 -26.307 -22.5958 -0.687008 63.0869 -0.687007 2.04494 GPRESSAVG: 48476000 3.64133 -26.9337 62.5862 -25.5349 -24.2844 -0.470257 61.1359 1.05285 2.23899 TIMING: 48476000 CPU: 63715.4, 0.0084337/step Wall: 63715.4, 0.0084337/step, 3.57027 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48476000 1861.9292 10344.1790 6765.1647 101.8682 -67630.7345 -856.4269 0.0000 0.0000 22123.3307 -27290.6897 312.6360 -49414.0204 -27111.5578 310.5366 -519.2013 -508.5009 311836.1639 -5.9285 -6.1347 PRESSURE: 48476500 -121.474 1.16819 117.618 1.16819 -227.153 -268.355 117.618 -268.355 -65.2094 GPRESSURE: 48476500 -197.203 140.772 -91.1809 15.2853 -104.145 -174.949 233.999 -307.235 -8.19567 PRESSAVG: 48476500 -13.6289 -56.2545 27.7335 -56.2545 9.61495 30.0221 27.7335 30.0221 -32.7046 GPRESSAVG: 48476500 -14.335 -54.343 27.5311 -57.96 9.99212 30.6125 27.9353 27.6841 -33.4715 TIMING: 48476500 CPU: 63719.6, 0.00842192/step Wall: 63719.6, 0.00842192/step, 3.56411 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48476500 1873.8314 10448.3383 6840.6082 80.4071 -67796.0074 -597.4074 0.0000 0.0000 21910.8889 -27239.3411 309.6338 -49150.2299 -27065.5704 310.5190 -137.9453 -103.1814 312023.3117 -12.2395 -12.6048 PRESSURE: 48477000 -48.5948 -16.0218 111.225 -16.0218 126.444 -56.1194 111.225 -56.1194 -693.795 GPRESSURE: 48477000 80.362 3.82437 66.7696 26.1649 171.999 -136.215 7.23408 -220.285 -826.933 PRESSAVG: 48477000 -4.1289 -11.6034 63.3057 -11.6034 23.2165 47.7622 63.3057 47.7622 6.65162 GPRESSAVG: 48477000 -4.32108 -11.6078 63.9483 -12.4775 23.6014 47.2981 63.706 45.4205 6.95485 TIMING: 48477000 CPU: 63723.8, 0.00841508/step Wall: 63723.8, 0.00841508/step, 3.56005 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48477000 1859.6047 10336.6540 6821.5475 84.2298 -67909.9082 -459.2462 0.0000 0.0000 21995.2300 -27271.8883 310.8257 -49267.1184 -27098.2060 309.3481 -205.3155 -191.5237 312058.0614 8.5797 8.7451 LDB: ============= START OF LOAD BALANCING ============== 63726.9 LDB: ============== END OF LOAD BALANCING =============== 63726.9 LDB: =============== DONE WITH MIGRATION ================ 63726.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63727.2 LDB: Largest compute 754 load 0.042812 is 14.4% of average load 0.296668 LDB: Average compute 0.010187 is 3.4% of average load 0.296668 LDB: TIME 63727.2 LOAD: AVG 0.296668 MAX 0.319467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63727.2 LOAD: AVG 0.296668 MAX 0.319467 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63727.2 LOAD: AVG 0.296668 MAX 0.31286 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63727.2 LDB: =============== DONE WITH MIGRATION ================ 63727.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48477500 -723.91 -414.579 105.971 -414.579 -125.548 278.604 105.971 278.604 656.326 GPRESSURE: 48477500 -640.167 -258.339 81.9584 -518.859 -125.524 438.17 185.162 234.82 590.138 PRESSAVG: 48477500 91.895 36.1116 30.3872 36.1116 -22.8192 -14.5504 30.3872 -14.5504 -4.88995 GPRESSAVG: 48477500 92.6471 38.0784 29.9588 32.5009 -22.7982 -15.8246 30.4313 -13.019 -2.99055 TIMING: 48477500 CPU: 63728, 0.00845883/step Wall: 63728, 0.00845883/step, 3.57738 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48477500 1875.5855 10317.1946 6843.9840 82.5924 -67555.8992 -729.5493 0.0000 0.0000 21794.6664 -27371.4257 307.9914 -49166.0921 -27204.7374 309.3779 -64.3775 -58.5176 310242.4020 21.3953 22.2861 PRESSURE: 48478000 -718.633 -146.648 95.3943 -146.648 -792.846 285.918 95.3943 285.918 -339.19 GPRESSURE: 48478000 -727.211 -198.844 197.716 -218.825 -728.617 238.318 210.988 130.297 -383.15 PRESSAVG: 48478000 25.8076 -7.34829 24.7522 -7.34829 -3.67938 19.4375 24.7522 19.4375 18.8162 GPRESSAVG: 48478000 28.7853 -6.03883 24.2712 -7.6905 -2.65892 21.7482 26.7353 17.4137 18.6533 TIMING: 48478000 CPU: 63732.3, 0.00843111/step Wall: 63732.3, 0.00843111/step, 3.56449 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48478000 1872.4957 10380.0033 6822.0194 88.3098 -67465.2077 -924.6728 0.0000 0.0000 22014.6111 -27212.4413 311.0996 -49227.0524 -27036.7002 309.3059 -616.8893 -612.9923 311531.7522 13.6481 14.9266 PRESSURE: 48478500 293.018 9.84457 234.471 9.84457 142.552 164.899 234.471 164.899 -72.8987 GPRESSURE: 48478500 232.637 -73.2071 168.117 -83.8761 209.234 103.915 486.817 58.1355 -19.0645 PRESSAVG: 48478500 -22.8728 25.9031 -40.381 25.9031 2.98469 53.6099 -40.381 53.6099 16.1353 GPRESSAVG: 48478500 -23.3906 25.6435 -42.1813 26.3687 4.68132 53.6398 -39.9533 54.0755 17.1329 TIMING: 48478500 CPU: 63736.5, 0.00847381/step Wall: 63736.5, 0.00847381/step, 3.58136 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48478500 1873.0360 10414.3704 6799.4997 87.7366 -67729.8185 -601.1689 0.0000 0.0000 21903.1529 -27253.1918 309.5245 -49156.3446 -27088.6995 309.2668 120.8905 140.9355 310716.5314 -1.2509 -0.5255 LDB: ============= START OF LOAD BALANCING ============== 63740.4 LDB: ============== END OF LOAD BALANCING =============== 63740.4 LDB: =============== DONE WITH MIGRATION ================ 63740.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63740.8 LDB: Largest compute 754 load 0.046391 is 15.6% of average load 0.298314 LDB: Average compute 0.010225 is 3.4% of average load 0.298314 LDB: TIME 63740.8 LOAD: AVG 0.298314 MAX 0.321645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63740.8 LOAD: AVG 0.298314 MAX 0.321645 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63740.8 LOAD: AVG 0.298314 MAX 0.314412 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63740.8 LDB: =============== DONE WITH MIGRATION ================ 63740.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48479000 -324.174 -143.162 205.999 -143.162 -353.74 146.59 205.999 146.59 -426.215 GPRESSURE: 48479000 -160.389 -93.6418 193.527 -95.4188 -533.107 41.6458 112.766 194.254 -333.356 PRESSAVG: 48479000 -13.0059 9.89698 -10.4162 9.89698 6.54704 -20.5084 -10.4162 -20.5084 40.5642 GPRESSAVG: 48479000 -12.7387 8.39817 -9.45751 10.4959 7.85905 -21.0147 -10.1601 -20.5638 40.3831 TIMING: 48479000 CPU: 63740.7, 0.00848177/step Wall: 63740.7, 0.00848177/step, 3.58355 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48479000 1875.7282 10389.5601 6881.2485 89.1081 -67564.8774 -721.1794 0.0000 0.0000 21931.9115 -27118.5004 309.9309 -49050.4119 -26942.0314 310.5926 -368.0431 -342.2842 309701.9714 11.3685 11.8345 PRESSURE: 48479500 454.04 -262.824 36.7346 -262.824 66.1446 -60.738 36.7346 -60.738 502.547 GPRESSURE: 48479500 345.235 -185.756 88.1066 -82.5156 250.203 -165.107 87.2983 52.1638 428.632 PRESSAVG: 48479500 -31.2961 -1.53664 -44.9145 -1.53664 -73.5919 4.72532 -44.9145 4.72532 6.88724 GPRESSAVG: 48479500 -31.3106 -4.11661 -44.215 1.89081 -73.7802 6.00431 -46.018 4.26154 7.2206 TIMING: 48479500 CPU: 63744.9, 0.00839235/step Wall: 63744.9, 0.00839235/step, 3.5446 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48479500 1879.3115 10342.9631 6860.9643 82.6490 -67638.3119 -630.9822 0.0000 0.0000 21987.2684 -27116.1379 310.7132 -49103.4063 -26943.6891 310.4325 340.9106 341.3568 311057.3106 -32.6669 -32.6234 WRITING COORDINATES TO DCD FILE AT STEP 48480000 WRITING COORDINATES TO RESTART FILE AT STEP 48480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48480000 -25.5199 171.109 -178.728 171.109 319.501 -252.565 -178.728 -252.565 271.43 GPRESSURE: 48480000 -30.2472 259.277 -226.764 69.3706 450.57 -158.994 -282.4 -217.449 170.576 PRESSAVG: 48480000 17.0433 7.42551 -21.2822 7.42551 62.1409 46.2826 -21.2822 46.2826 3.91541 GPRESSAVG: 48480000 19.3936 8.37321 -24.7903 4.5534 63.9614 45.2889 -23.6161 47.7885 2.31259 TIMING: 48480000 CPU: 63749.2, 0.00843173/step Wall: 63749.2, 0.00843173/step, 3.56006 hours remaining, 3852.328125 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: 48480000 1877.0544 10446.3111 6878.3963 90.8101 -67941.7611 -597.4628 0.0000 0.0000 22025.1857 -27221.4662 311.2490 -49246.6519 -27054.0588 310.6814 188.4706 196.9660 309206.7524 27.6999 28.5559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48480000 LDB: ============= START OF LOAD BALANCING ============== 63753.9 LDB: ============== END OF LOAD BALANCING =============== 63753.9 LDB: =============== DONE WITH MIGRATION ================ 63753.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63754.2 LDB: Largest compute 754 load 0.042229 is 14.2% of average load 0.298349 LDB: Average compute 0.010240 is 3.4% of average load 0.298349 LDB: TIME 63754.3 LOAD: AVG 0.298349 MAX 0.322421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63754.3 LOAD: AVG 0.298349 MAX 0.322421 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63754.3 LOAD: AVG 0.298349 MAX 0.314487 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63754.3 LDB: =============== DONE WITH MIGRATION ================ 63754.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48480500 103.88 93.7857 -2.64321 93.7857 232.335 -186.874 -2.64321 -186.874 514.474 GPRESSURE: 48480500 195.319 98.7339 -146.004 91.816 122.223 -333.478 87.7585 37.6982 551.745 PRESSAVG: 48480500 -2.62259 47.8154 52.196 47.8154 76.0663 -36.2523 52.196 -36.2523 -6.06102 GPRESSAVG: 48480500 -3.23752 46.4756 53.0811 47.6007 75.0703 -36.0457 52.1524 -38.001 -6.49536 TIMING: 48480500 CPU: 63753.4, 0.00845062/step Wall: 63753.4, 0.00845062/step, 3.56687 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48480500 1932.4060 10381.0153 6892.3824 94.9525 -67695.2420 -647.1641 0.0000 0.0000 22026.9208 -27014.7290 311.2735 -49041.6499 -26838.2841 310.9736 283.5631 289.7623 309574.4672 22.4609 21.7791 PRESSURE: 48481000 -283.668 -373.099 -68.4556 -373.099 -60.6498 15.8553 -68.4556 15.8553 319.165 GPRESSURE: 48481000 -214.759 -473.186 -69.9555 -562.692 -50.056 111.394 -73.0129 99.9762 349.842 PRESSAVG: 48481000 -38.3177 52.7211 -5.96337 52.7211 18.2169 -10.6248 -5.96337 -10.6248 2.71339 GPRESSAVG: 48481000 -39.3339 52.813 -5.13542 55.1378 17.3567 -11.677 -5.7168 -10.4975 4.10018 TIMING: 48481000 CPU: 63757.6, 0.00840594/step Wall: 63757.6, 0.00840594/step, 3.54684 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48481000 1905.4482 10388.5373 6856.2222 81.9498 -67841.2808 -630.3124 0.0000 0.0000 22077.3058 -27162.1299 311.9856 -49239.4357 -26984.7508 311.5448 -8.3842 28.3424 310805.2820 -5.7958 -5.9590 PRESSURE: 48481500 160.863 36.7936 -146.709 36.7936 -255.88 111.298 -146.709 111.298 -102.151 GPRESSURE: 48481500 186.764 64.2998 -181.117 110.393 -252.985 140.921 106.738 278.985 -62.7585 PRESSAVG: 48481500 -58.2414 5.6578 11.2928 5.6578 52.0536 -34.8514 11.2928 -34.8514 -4.23591 GPRESSAVG: 48481500 -55.1138 4.55955 12.3058 7.38377 52.1279 -35.2601 9.22065 -33.5201 -4.95023 TIMING: 48481500 CPU: 63761.8, 0.00842955/step Wall: 63761.8, 0.00842955/step, 3.55563 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48481500 1842.9002 10528.6012 6820.6015 87.2604 -67637.6948 -791.6391 0.0000 0.0000 22046.7351 -27103.2356 311.5535 -49149.9706 -26923.6804 311.3401 -65.7226 -42.9930 310811.8731 -3.4745 -2.6454 LDB: ============= START OF LOAD BALANCING ============== 63767.4 LDB: ============== END OF LOAD BALANCING =============== 63767.4 LDB: =============== DONE WITH MIGRATION ================ 63767.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63767.7 LDB: Largest compute 754 load 0.043762 is 14.7% of average load 0.298226 LDB: Average compute 0.010283 is 3.4% of average load 0.298226 LDB: TIME 63767.7 LOAD: AVG 0.298226 MAX 0.327405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63767.7 LOAD: AVG 0.298226 MAX 0.327405 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63767.7 LOAD: AVG 0.298226 MAX 0.313784 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63767.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63767.8 PRESSURE: 48482000 -300.188 70.1247 -229.86 70.1247 149.397 117.769 -229.86 117.769 -176.402 GPRESSURE: 48482000 -197.521 243.024 -297.503 148.394 123.754 109.95 -234.248 192.307 -216.382 PRESSAVG: 48482000 -79.8543 12.9642 -3.15679 12.9642 91.543 -12.3948 -3.15679 -12.3948 42.2916 GPRESSAVG: 48482000 -81.2546 15.4387 -4.36418 11.2183 93.82 -10.5385 -2.79559 -11.6861 42.0953 TIMING: 48482000 CPU: 63766, 0.00846727/step Wall: 63766, 0.00846727/step, 3.57037 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48482000 1836.8847 10381.5995 6857.2201 82.4883 -67849.2505 -694.3762 0.0000 0.0000 22053.6032 -27331.8308 311.6506 -49385.4341 -27150.5329 310.3349 -109.0642 -96.7161 309460.4922 17.9935 18.2203 PRESSURE: 48482500 -455.902 -390.039 355.313 -390.039 -374.584 55.238 355.313 55.238 -125.33 GPRESSURE: 48482500 -334.967 -625.862 370.75 -419.109 -314.535 -45.7656 317.09 235.19 -158.28 PRESSAVG: 48482500 -48.0596 17.6013 -22.0758 17.6013 24.2086 -29.8349 -22.0758 -29.8349 -13.5804 GPRESSAVG: 48482500 -48.5297 14.7015 -23.9308 17.8772 23.206 -27.8232 -21.0854 -28.1149 -13.7262 TIMING: 48482500 CPU: 63770.2, 0.0083911/step Wall: 63770.2, 0.00839109/step, 3.53708 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48482500 1865.1281 10375.7871 6831.7367 76.7795 -67712.8329 -662.1376 0.0000 0.0000 21841.5597 -27383.9793 308.6541 -49225.5390 -27216.9786 310.2519 -318.6053 -269.2608 311084.3371 -12.4771 -13.0166 PRESSURE: 48483000 -398.151 -23.7745 182.725 -23.7745 763.549 33.4627 182.725 33.4627 110.512 GPRESSURE: 48483000 -328.013 -167.101 276.86 -102.146 690.619 -94.4673 70.7676 277.267 211.942 PRESSAVG: 48483000 -44.8081 -21.5199 11.5205 -21.5199 73.2018 -4.35302 11.5205 -4.35302 -7.68537 GPRESSAVG: 48483000 -45.5515 -19.2777 11.296 -23.4532 73.2977 -4.4514 11.3883 -3.28155 -7.97749 TIMING: 48483000 CPU: 63774.4, 0.00842715/step Wall: 63774.4, 0.00842715/step, 3.55111 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48483000 1896.7291 10309.5775 6855.5444 88.9315 -67590.2040 -778.0986 0.0000 0.0000 21972.3248 -27245.1954 310.5020 -49217.5201 -27066.5124 309.3260 158.6367 191.5158 310284.0169 6.9028 6.5895 PRESSURE: 48483500 -683.225 -128.563 -136.377 -128.563 479.034 325.636 -136.377 325.636 -191.687 GPRESSURE: 48483500 -473.814 34.8169 -91.0671 -170.049 280.813 334.56 -210.088 276.456 -117.121 PRESSAVG: 48483500 -55.0158 41.2053 44.1566 41.2053 76.2427 55.5145 44.1566 55.5145 -3.14852 GPRESSAVG: 48483500 -52.2117 41.6605 43.3219 41.5009 76.1222 55.1413 45.8775 56.8349 -1.05985 TIMING: 48483500 CPU: 63778.6, 0.00838834/step Wall: 63778.6, 0.00838834/step, 3.53359 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48483500 1873.1564 10317.8636 6897.7945 93.3259 -67740.5928 -555.0183 0.0000 0.0000 21952.2709 -27161.1997 310.2186 -49113.4706 -26986.8745 310.5926 -131.9593 -103.3740 311090.0546 6.0261 7.6169 LDB: ============= START OF LOAD BALANCING ============== 63780.9 LDB: ============== END OF LOAD BALANCING =============== 63780.9 LDB: =============== DONE WITH MIGRATION ================ 63780.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63781.2 LDB: Largest compute 754 load 0.043679 is 14.7% of average load 0.297335 LDB: Average compute 0.010212 is 3.4% of average load 0.297335 LDB: TIME 63781.2 LOAD: AVG 0.297335 MAX 0.32039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63781.2 LOAD: AVG 0.297335 MAX 0.32039 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63781.2 LOAD: AVG 0.297335 MAX 0.313464 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63781.2 LDB: =============== DONE WITH MIGRATION ================ 63781.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48484000 73.0615 213.164 249.767 213.164 -64.2167 151.75 249.767 151.75 65.1021 GPRESSURE: 48484000 138.651 86.9048 252.517 202.035 -185.47 21.8889 277.682 312.052 154.53 PRESSAVG: 48484000 -40.9924 37.1992 8.47998 37.1992 29.3042 12.0666 8.47998 12.0666 1.08841 GPRESSAVG: 48484000 -40.669 37.1543 9.70517 36.9918 28.6161 12.6483 9.86935 12.8004 1.55093 TIMING: 48484000 CPU: 63782.8, 0.00836802/step Wall: 63782.8, 0.00836802/step, 3.52387 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48484000 1851.0250 10330.1968 6868.5812 85.5657 -67450.3862 -604.1912 0.0000 0.0000 21966.5542 -26952.6545 310.4205 -48919.2087 -26780.1486 310.7089 24.6490 35.9035 311423.7841 -3.5332 -3.5007 PRESSURE: 48484500 -327.036 230.877 34.6148 230.877 88.5256 258.743 34.6148 258.743 544.536 GPRESSURE: 48484500 -255.556 291.271 -23.5386 391.854 71.1525 166.136 -1.42205 300.95 499.217 PRESSAVG: 48484500 18.4658 53.2946 -4.24085 53.2946 -38.913 -48.4487 -4.24085 -48.4487 24.2749 GPRESSAVG: 48484500 19.0272 52.6197 -4.14051 54.9434 -39.4409 -48.4556 -5.93025 -48.798 23.3321 TIMING: 48484500 CPU: 63787, 0.00836871/step Wall: 63787, 0.00836871/step, 3.523 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48484500 1910.4892 10252.1386 6866.9053 79.9817 -67762.6001 -546.7761 0.0000 0.0000 21986.5385 -27213.3228 310.7029 -49199.8613 -27040.6769 310.6549 102.0085 104.9381 310416.4195 1.2759 0.9728 WRITING COORDINATES TO DCD FILE AT STEP 48485000 WRITING COORDINATES TO RESTART FILE AT STEP 48485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48485000 395.182 -327.408 -292.045 -327.408 705.386 -291.509 -292.045 -291.509 297.248 GPRESSURE: 48485000 359.568 -178.539 -265.266 -368.149 583.301 -289.748 -118.987 -243.3 409.447 PRESSAVG: 48485000 -0.633929 -22.1912 5.36257 -22.1912 31.2487 -22.0487 5.36257 -22.0487 -0.649444 GPRESSAVG: 48485000 0.368264 -21.9956 5.73506 -23.4373 29.1205 -22.5477 6.80528 -19.4653 -1.26983 TIMING: 48485000 CPU: 63791.2, 0.00839273/step Wall: 63791.2, 0.00839273/step, 3.53194 hours remaining, 3852.328125 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: 48485000 1828.4144 10510.2224 6873.5639 86.1907 -67942.7067 -458.1723 0.0000 0.0000 21924.3734 -27178.1142 309.8244 -49102.4876 -27013.7518 310.0400 465.9386 450.7721 309939.0797 9.9884 9.4063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48485000 LDB: ============= START OF LOAD BALANCING ============== 63794.3 LDB: ============== END OF LOAD BALANCING =============== 63794.3 LDB: =============== DONE WITH MIGRATION ================ 63794.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63794.6 LDB: Largest compute 952 load 0.040993 is 13.8% of average load 0.297726 LDB: Average compute 0.010266 is 3.4% of average load 0.297726 LDB: TIME 63794.6 LOAD: AVG 0.297726 MAX 0.325155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63794.6 LOAD: AVG 0.297726 MAX 0.325155 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63794.6 LOAD: AVG 0.297726 MAX 0.31344 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63794.6 LDB: =============== DONE WITH MIGRATION ================ 63794.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48485500 -47.6988 -43.4866 266.291 -43.4866 -567.879 -351.401 266.291 -351.401 -278.078 GPRESSURE: 48485500 -173.595 64.9119 115.433 -264.2 -405.984 -286.015 70.1515 -352.93 -228.716 PRESSAVG: 48485500 -19.0599 7.08871 -9.42233 7.08871 68.8866 -29.3182 -9.42233 -29.3182 -15.5527 GPRESSAVG: 48485500 -18.4144 7.22302 -9.77234 7.26017 67.8891 -28.5183 -10.0053 -30.4659 -14.8117 TIMING: 48485500 CPU: 63795.4, 0.00846575/step Wall: 63795.4, 0.00846575/step, 3.56149 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48485500 1882.3375 10476.4697 6856.6696 79.4261 -67772.7965 -650.5406 0.0000 0.0000 22078.9208 -27049.5136 312.0084 -49128.4343 -26867.2137 310.9178 -297.8851 -269.4315 310364.3926 11.4247 11.5543 PRESSURE: 48486000 -245 87.7468 -93.2465 87.7468 235.455 -113.396 -93.2465 -113.396 -367.371 GPRESSURE: 48486000 -104.899 172.432 27.9483 -28.6429 106.176 -134.66 -88.003 16.0042 -330.94 PRESSAVG: 48486000 -70.3684 -28.1608 29.3146 -28.1608 38.5405 -42.7055 29.3146 -42.7055 15.5532 GPRESSAVG: 48486000 -69.44 -29.608 30.7904 -24.8724 39.2931 -44.2077 29.2884 -41.9917 17.1116 TIMING: 48486000 CPU: 63799.6, 0.00837547/step Wall: 63799.6, 0.00837547/step, 3.52235 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48486000 1904.5687 10339.6481 6868.3113 73.6885 -67570.1188 -749.2344 0.0000 0.0000 21901.9527 -27231.1838 309.5076 -49133.1365 -27061.2207 310.8145 -125.6388 -109.8880 310444.7405 -5.4249 -4.3451 PRESSURE: 48486500 -2.41043 470.858 453.876 470.858 389.7 -238.813 453.876 -238.813 -452.047 GPRESSURE: 48486500 115.427 260.652 499.549 423.311 269.83 -50.483 416.552 89.1882 -441.152 PRESSAVG: 48486500 -28.9808 34.233 -23.4968 34.233 20.7622 -30.3464 -23.4968 -30.3464 23.6574 GPRESSAVG: 48486500 -27.471 32.5492 -25.0264 33.4658 19.558 -31.4812 -24.4053 -30.1535 23.7524 TIMING: 48486500 CPU: 63803.8, 0.00844512/step Wall: 63803.8, 0.00844512/step, 3.55047 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48486500 1833.8300 10385.9195 6826.8865 102.9555 -67750.5217 -609.2324 0.0000 0.0000 22000.3947 -27209.7678 310.8987 -49210.1625 -27031.5182 309.4138 -21.5858 -18.6314 310767.7483 5.1463 5.2798 LDB: ============= START OF LOAD BALANCING ============== 63807.7 LDB: ============== END OF LOAD BALANCING =============== 63807.7 LDB: =============== DONE WITH MIGRATION ================ 63807.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63808.1 LDB: Largest compute 754 load 0.040994 is 13.8% of average load 0.296702 LDB: Average compute 0.010165 is 3.4% of average load 0.296702 LDB: TIME 63808.1 LOAD: AVG 0.296702 MAX 0.32125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63808.1 LOAD: AVG 0.296702 MAX 0.32125 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63808.1 LOAD: AVG 0.296702 MAX 0.312961 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63808.1 LDB: =============== DONE WITH MIGRATION ================ 63808.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48487000 156.815 -326.591 185.073 -326.591 4.63705 -298.552 185.073 -298.552 206.06 GPRESSURE: 48487000 40.9715 -166.346 242.401 -283.363 -104.728 -428.358 70.4749 -186.021 381.731 PRESSAVG: 48487000 -110.776 -33.0626 12.0582 -33.0626 59.8649 -10.9253 12.0582 -10.9253 -0.00664806 GPRESSAVG: 48487000 -111.936 -32.2848 11.7168 -32.7541 59.6442 -10.4445 13.7415 -11.1161 1.08773 TIMING: 48487000 CPU: 63808, 0.00837513/step Wall: 63808, 0.00837513/step, 3.51988 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48487000 1886.2758 10336.5529 6857.2756 88.2403 -67529.2498 -619.5003 0.0000 0.0000 21970.7394 -27009.6661 310.4796 -48980.4054 -26828.2007 309.5342 122.5041 105.9915 312649.3266 -16.9726 -17.0680 PRESSURE: 48487500 32.743 -432.02 -8.00762 -432.02 -275.784 -135.487 -8.00762 -135.487 150.882 GPRESSURE: 48487500 49.5458 -390.006 -9.10952 -296.373 -175.835 -147.075 -283.547 -98.6792 37.3427 PRESSAVG: 48487500 -111.681 -16.9059 1.8264 -16.9059 91.7568 -22.2608 1.8264 -22.2608 7.15889 GPRESSAVG: 48487500 -113.975 -15.8559 2.49956 -18.6508 93.9387 -22.5044 1.04856 -20.178 8.09764 TIMING: 48487500 CPU: 63812.2, 0.0083863/step Wall: 63812.2, 0.0083863/step, 3.52341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48487500 1858.6093 10221.5318 6825.6382 81.6431 -67478.8063 -676.1152 0.0000 0.0000 21909.2679 -27258.2312 309.6109 -49167.4991 -27081.0027 310.6753 -30.7198 -29.6487 310093.9144 -4.2550 -3.9795 PRESSURE: 48488000 213.028 77.7956 104.328 77.7956 -663.038 -83.9811 104.328 -83.9811 730.991 GPRESSURE: 48488000 198.466 -2.19733 206.99 -71.8296 -569.869 -94.8975 50.3304 0.604378 670.268 PRESSAVG: 48488000 33.7575 -5.59931 1.39715 -5.59931 -47.8019 15.6471 1.39715 15.6471 19.4205 GPRESSAVG: 48488000 32.769 -4.88971 2.26541 -2.79324 -47.1498 16.733 1.57585 13.1423 18.6747 TIMING: 48488000 CPU: 63816.4, 0.00839782/step Wall: 63816.4, 0.00839782/step, 3.52709 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48488000 1847.4655 10316.1766 6868.1978 76.9615 -67600.7276 -466.3640 0.0000 0.0000 21966.3578 -26991.9325 310.4177 -48958.2902 -26819.8350 310.6554 93.6603 99.6215 310760.0349 1.7920 1.4313 LDB: ============= START OF LOAD BALANCING ============== 63821.2 LDB: ============== END OF LOAD BALANCING =============== 63821.2 LDB: =============== DONE WITH MIGRATION ================ 63821.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63821.5 LDB: Largest compute 754 load 0.044269 is 14.8% of average load 0.298410 LDB: Average compute 0.010226 is 3.4% of average load 0.298410 LDB: TIME 63821.5 LOAD: AVG 0.29841 MAX 0.323191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63821.5 LOAD: AVG 0.29841 MAX 0.323191 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63821.5 LOAD: AVG 0.29841 MAX 0.314749 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63821.5 LDB: =============== DONE WITH MIGRATION ================ 63821.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48488500 22.337 53.3492 -211.164 53.3492 96.5267 117.736 -211.164 117.736 -450.654 GPRESSURE: 48488500 45.2428 -4.40866 -331.076 -100.599 154.437 59.5785 -242.349 288.68 -436.243 PRESSAVG: 48488500 76.0131 9.57882 -23.9074 9.57882 8.37459 -14.4056 -23.9074 -14.4056 1.34423 GPRESSAVG: 48488500 77.8924 10.8144 -23.253 6.54748 9.57975 -14.4726 -23.4789 -13.6119 1.7891 TIMING: 48488500 CPU: 63820.6, 0.00845026/step Wall: 63820.6, 0.00845026/step, 3.54793 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48488500 1897.7706 10366.6978 6796.7024 86.9367 -67625.9288 -593.4909 0.0000 0.0000 22019.5299 -27051.7822 311.1691 -49071.3121 -26890.4507 311.2027 -110.5966 -78.8544 313173.3109 28.5773 29.7538 PRESSURE: 48489000 271.58 234.146 -7.36249 234.146 580.074 12.4083 -7.36249 12.4083 250.774 GPRESSURE: 48489000 368.154 327.872 -74.8018 423.921 786.652 -10.9963 -110.607 -148.464 42.8199 PRESSAVG: 48489000 -48.8956 -6.69841 -47.8001 -6.69841 -22.1835 -73.8552 -47.8001 -73.8552 -7.60287 GPRESSAVG: 48489000 -48.4988 -6.08804 -47.7664 -5.65128 -20.8496 -72.8234 -48.0244 -74.872 -8.24092 TIMING: 48489000 CPU: 63824.8, 0.0084082/step Wall: 63824.8, 0.0084082/step, 3.52911 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48489000 1888.7156 10267.1649 6825.3537 85.3336 -67772.1471 -523.0444 0.0000 0.0000 22056.7814 -27171.8423 311.6955 -49228.6237 -26998.2639 310.9485 367.4757 399.2087 311536.9769 -26.2273 -25.8631 PRESSURE: 48489500 -735.9 178.224 -735.541 178.224 -140.43 -181.647 -735.541 -181.647 -555.456 GPRESSURE: 48489500 -685.247 -23.5481 -730.176 -15.1543 -124.784 -227.032 -592.896 -325.87 -579.373 PRESSAVG: 48489500 -19.4038 -28.8852 1.77359 -28.8852 34.8758 -14.4081 1.77359 -14.4081 -23.9522 GPRESSAVG: 48489500 -20.8768 -29.1563 -0.0247775 -30.0824 34.6782 -15.4497 3.22507 -13.3079 -23.2634 TIMING: 48489500 CPU: 63829.1, 0.00850319/step Wall: 63829.1, 0.00850319/step, 3.5678 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48489500 1914.8046 10341.3515 6908.5412 73.6699 -67556.0261 -608.4660 0.0000 0.0000 21933.1580 -26992.9669 309.9485 -48926.1250 -26812.7893 311.4340 -477.2618 -463.1349 312243.5542 -2.8267 -3.1540 LDB: ============= START OF LOAD BALANCING ============== 63834.7 LDB: ============== END OF LOAD BALANCING =============== 63834.7 LDB: =============== DONE WITH MIGRATION ================ 63834.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63835.1 LDB: Largest compute 754 load 0.041898 is 14.1% of average load 0.297812 LDB: Average compute 0.010229 is 3.4% of average load 0.297812 LDB: TIME 63835.1 LOAD: AVG 0.297812 MAX 0.32681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63835.1 LOAD: AVG 0.297812 MAX 0.32681 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63835.1 LOAD: AVG 0.297812 MAX 0.313861 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63835.1 LDB: =============== DONE WITH MIGRATION ================ 63835.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48490000 WRITING COORDINATES TO RESTART FILE AT STEP 48490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48490000 -73.0038 168.645 1.78992 168.645 411.35 365.763 1.78992 365.763 -303.273 GPRESSURE: 48490000 -41.0653 136.359 -58.4498 12.632 268.384 310.461 -65.489 267.241 -164.415 PRESSAVG: 48490000 6.34774 -55.2426 -23.7582 -55.2426 2.86302 -33.776 -23.7582 -33.776 24.4661 GPRESSAVG: 48490000 7.96408 -55.1418 -21.9945 -53.9509 3.72807 -33.6245 -27.0878 -34.1921 24.4945 TIMING: 48490000 CPU: 63833.4, 0.00850611/step Wall: 63833.4, 0.00850611/step, 3.56784 hours remaining, 3852.328125 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: 48490000 1883.9932 10431.0868 6784.0592 87.0847 -67606.8878 -570.6002 0.0000 0.0000 22117.1386 -26874.1256 312.5485 -48991.2642 -26700.6923 312.0909 11.6909 20.9679 311432.3175 11.2256 12.0622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48490000 PRESSURE: 48490500 119.136 -225.373 156.863 -225.373 -355.477 360.503 156.863 360.503 -424.476 GPRESSURE: 48490500 72.6278 -202.542 352.024 -292.378 -435.331 226.109 244.408 218.989 -278.613 PRESSAVG: 48490500 26.6722 -48.7177 42.4071 -48.7177 -32.5619 -10.3864 42.4071 -10.3864 17.4087 GPRESSAVG: 48490500 27.7597 -46.3829 40.9066 -49.4012 -32.3747 -10.7962 44.7439 -10.0964 18.2651 TIMING: 48490500 CPU: 63837.6, 0.00844036/step Wall: 63837.6, 0.00844036/step, 3.53909 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48490500 1867.8375 10356.6684 6868.4574 86.0556 -67524.6261 -640.7250 0.0000 0.0000 22219.8921 -26766.4401 314.0005 -48986.3322 -26582.5728 312.4810 -220.2724 -213.7721 311268.3281 3.8396 4.5500 PRESSURE: 48491000 800.729 -269.783 -162.509 -269.783 -130.651 32.6896 -162.509 32.6896 -48.4498 GPRESSURE: 48491000 820.265 -311.324 -183.253 -366.547 -272.603 -124.108 -55.6904 201.791 120.021 PRESSAVG: 48491000 48.4258 -84.3425 -31.0072 -84.3425 -88.4542 14.2832 -31.0072 14.2832 -4.1104 GPRESSAVG: 48491000 49.5085 -83.9955 -29.4672 -84.2616 -88.8326 15.0241 -32.4984 12.7801 -3.34251 TIMING: 48491000 CPU: 63841.8, 0.00846972/step Wall: 63841.8, 0.00846972/step, 3.55023 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48491000 1832.0224 10402.5568 6824.4005 80.5764 -67725.9079 -450.0826 0.0000 0.0000 22102.6502 -26933.7841 312.3437 -49036.4344 -26756.8228 311.9424 207.2093 222.5608 310557.7664 -14.7129 -14.2222 PRESSURE: 48491500 285.71 -144.494 -261.512 -144.494 -55.6054 -136.742 -261.512 -136.742 -444.185 GPRESSURE: 48491500 328.809 -186.876 -236.945 -347.604 -55.6627 -88.433 -167.977 -244.962 -497.151 PRESSAVG: 48491500 -1.05736 7.48945 -6.94054 7.48945 -40.8232 36.6082 -6.94054 36.6082 13.36 GPRESSAVG: 48491500 -2.40582 6.16066 -6.48585 4.96453 -41.5327 36.2877 -8.51538 35.7908 14.1079 TIMING: 48491500 CPU: 63846, 0.00840043/step Wall: 63846, 0.00840043/step, 3.52001 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48491500 1885.1892 10391.8668 6829.8929 94.5814 -67466.5858 -731.4917 0.0000 0.0000 21913.3357 -27083.2115 309.6684 -48996.5472 -26909.2863 311.1681 -71.3601 -74.6682 309810.8398 -9.5069 -9.9436 LDB: ============= START OF LOAD BALANCING ============== 63848.2 LDB: ============== END OF LOAD BALANCING =============== 63848.2 LDB: =============== DONE WITH MIGRATION ================ 63848.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63848.6 LDB: Largest compute 754 load 0.040836 is 13.7% of average load 0.297921 LDB: Average compute 0.010266 is 3.4% of average load 0.297921 LDB: TIME 63848.6 LOAD: AVG 0.297921 MAX 0.323527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63848.6 LOAD: AVG 0.297921 MAX 0.323527 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63848.6 LOAD: AVG 0.297921 MAX 0.314142 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63848.6 LDB: =============== DONE WITH MIGRATION ================ 63848.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48492000 798.227 151.833 -262.257 151.833 22.9936 326.231 -262.257 326.231 92.0097 GPRESSURE: 48492000 622.5 99.6293 -274.16 105.211 305.161 508.498 -302.063 417.87 24.4013 PRESSAVG: 48492000 50.3177 11.1475 -29.136 11.1475 -13.1275 1.35699 -29.136 1.35699 -11.0179 GPRESSAVG: 48492000 50.0385 12.2313 -31.1398 9.73838 -14.8665 0.799239 -27.7835 1.29922 -10.5615 TIMING: 48492000 CPU: 63850.3, 0.00848901/step Wall: 63850.3, 0.00848901/step, 3.55595 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48492000 1843.3455 10388.1914 6781.3948 78.3421 -67717.0159 -611.0278 0.0000 0.0000 22354.9161 -26881.8538 315.9086 -49236.7699 -26697.3460 310.9252 304.4100 317.3541 309316.9467 8.7241 8.2035 PRESSURE: 48492500 181.986 -327.481 184.348 -327.481 -376.145 -158.75 184.348 -158.75 10.67 GPRESSURE: 48492500 -28.2338 -369.031 322.606 -301.528 -277.243 -30.7595 129.203 -307.495 206.73 PRESSAVG: 48492500 67.7833 -11.0708 1.65302 -11.0708 -67.0886 49.0278 1.65302 49.0278 21.1493 GPRESSAVG: 48492500 68.5943 -12.383 2.0994 -8.39258 -66.755 47.8912 0.42191 48.4217 20.2356 TIMING: 48492500 CPU: 63854.5, 0.00852424/step Wall: 63854.5, 0.00852424/step, 3.56952 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48492500 1892.7362 10377.4179 6776.3628 73.2838 -67400.4875 -848.8363 0.0000 0.0000 22165.8544 -26963.6687 313.2369 -49129.5231 -26783.4917 312.3182 -61.1630 -32.9157 311815.7083 7.2813 7.3583 PRESSURE: 48493000 -355.807 -418.727 195.237 -418.727 -613.182 181.19 195.237 181.19 -164.121 GPRESSURE: 48493000 -263.984 -556.129 84.0459 -370.717 -602.457 203.644 99.9601 173.278 -205.167 PRESSAVG: 48493000 -5.38983 32.092 -12.1898 32.092 -18.4734 -37.2216 -12.1898 -37.2216 -19.0881 GPRESSAVG: 48493000 -7.00012 30.9287 -8.90498 32.8957 -19.9862 -37.7745 -15.1241 -35.5756 -18.6994 TIMING: 48493000 CPU: 63858.8, 0.00859013/step Wall: 63858.8, 0.00859013/step, 3.59592 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48493000 1900.9259 10320.6362 6782.9882 83.4393 -67385.0743 -764.7789 0.0000 0.0000 21981.0386 -27080.8251 310.6252 -49061.8637 -26914.0932 310.4217 -377.7035 -357.2026 311979.8030 -14.3171 -15.2286 LDB: ============= START OF LOAD BALANCING ============== 63861.9 LDB: ============== END OF LOAD BALANCING =============== 63861.9 LDB: =============== DONE WITH MIGRATION ================ 63861.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63862.2 LDB: Largest compute 952 load 0.039916 is 13.5% of average load 0.296251 LDB: Average compute 0.010193 is 3.4% of average load 0.296251 LDB: TIME 63862.2 LOAD: AVG 0.296251 MAX 0.321748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63862.2 LOAD: AVG 0.296251 MAX 0.321748 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63862.3 LOAD: AVG 0.296251 MAX 0.311509 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63862.3 LDB: =============== DONE WITH MIGRATION ================ 63862.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48493500 502.916 402.964 243.62 402.964 -29.7396 -129.882 243.62 -129.882 405.463 GPRESSURE: 48493500 579.484 431.674 403.882 342.434 -7.67324 43.7638 122.617 -83.2394 347.927 PRESSAVG: 48493500 -21.9666 -38.3689 -43.6812 -38.3689 4.87294 7.90531 -43.6812 7.90531 10.6078 GPRESSAVG: 48493500 -22.4404 -36.0037 -44.1234 -38.0261 1.94804 8.78113 -42.1906 5.75639 9.16117 TIMING: 48493500 CPU: 63863, 0.00845135/step Wall: 63863, 0.00845135/step, 3.53666 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48493500 1847.9300 10186.0956 6777.0280 80.0638 -67644.0392 -593.5683 0.0000 0.0000 21870.2521 -27476.2380 309.0596 -49346.4901 -27305.5386 309.8586 292.8797 306.5794 310814.7053 -2.1619 -3.7771 PRESSURE: 48494000 257.458 -270.98 -125.621 -270.98 402.222 210.306 -125.621 210.306 -772.119 GPRESSURE: 48494000 351.159 -212.305 -131.945 -249.354 292.218 78.7662 105.992 87.6198 -747.486 PRESSAVG: 48494000 -9.85046 1.84849 -5.09921 1.84849 38.2726 64.4215 -5.09921 64.4215 5.77784 GPRESSAVG: 48494000 -9.54068 0.65031 -3.90844 0.835392 37.8326 63.459 -3.60037 66.355 4.42518 TIMING: 48494000 CPU: 63867.2, 0.00839641/step Wall: 63867.2, 0.00839641/step, 3.5125 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48494000 1870.2019 10345.9260 6799.2027 82.4682 -67759.0931 -683.9133 0.0000 0.0000 21945.5843 -27399.6233 310.1241 -49345.2077 -27223.8485 309.4730 -37.4795 -34.7028 310239.1018 11.4000 10.9057 PRESSURE: 48494500 -11.9518 92.9841 239.954 92.9841 999.306 117.46 239.954 117.46 -320.439 GPRESSURE: 48494500 152.612 94.9279 78.4542 42.8759 852.905 64.098 148.785 81.1413 -277.845 PRESSAVG: 48494500 49.2778 8.94912 2.58175 8.94912 19.4364 3.643 2.58175 3.643 -7.26886 GPRESSAVG: 48494500 48.8447 8.83544 3.09592 9.03247 20.4599 5.78206 2.00229 0.504514 -7.88093 TIMING: 48494500 CPU: 63871.4, 0.00835739/step Wall: 63871.4, 0.00835739/step, 3.49501 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48494500 1937.8601 10363.0787 6842.6401 81.4033 -67646.1250 -704.3614 0.0000 0.0000 21694.5736 -27430.9306 306.5770 -49125.5041 -27273.7839 309.3383 222.3049 242.5573 310502.8097 20.4818 20.4746 LDB: ============= START OF LOAD BALANCING ============== 63875.3 LDB: ============== END OF LOAD BALANCING =============== 63875.3 LDB: =============== DONE WITH MIGRATION ================ 63875.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63875.7 LDB: Largest compute 952 load 0.040238 is 13.5% of average load 0.297992 LDB: Average compute 0.010222 is 3.4% of average load 0.297992 LDB: TIME 63875.7 LOAD: AVG 0.297992 MAX 0.321617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63875.7 LOAD: AVG 0.297992 MAX 0.321617 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63875.7 LOAD: AVG 0.297992 MAX 0.314241 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63875.7 LDB: =============== DONE WITH MIGRATION ================ 63875.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48495000 WRITING COORDINATES TO RESTART FILE AT STEP 48495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48495000 76.8841 238.075 -99.3481 238.075 64.958 60.1336 -99.3481 60.1336 -454.581 GPRESSURE: 48495000 30.5351 148.315 -281.204 276.722 5.49005 -19.147 25.9376 317.057 -208.224 PRESSAVG: 48495000 42.8522 -18.8674 7.60214 -18.8674 -6.43945 2.12487 7.60214 2.12487 -25.3839 GPRESSAVG: 48495000 43.4775 -17.0023 6.71212 -20.1585 -5.79441 0.391401 7.02968 3.3415 -26.0206 TIMING: 48495000 CPU: 63875.6, 0.00846444/step Wall: 63875.6, 0.00846444/step, 3.53861 hours remaining, 3852.328125 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: 48495000 1867.4886 10373.7437 6852.1311 79.7244 -67893.0138 -546.5240 0.0000 0.0000 21756.2849 -27510.1651 307.4490 -49266.4500 -27349.6872 308.0162 -104.2463 -57.3996 310869.2545 3.6763 3.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48495000 PRESSURE: 48495500 32.9418 -10.1069 -160.8 -10.1069 34.6351 -142.281 -160.8 -142.281 -172.002 GPRESSURE: 48495500 45.7045 56.1963 -208.335 -151.226 150.685 -45.8241 67.3759 -115.319 -228.153 PRESSAVG: 48495500 38.0448 -9.61889 14.7716 -9.61889 -52.746 -0.987035 14.7716 -0.987035 15.6313 GPRESSAVG: 48495500 38.8387 -8.44549 14.8415 -8.09337 -53.6781 -2.26933 15.6904 0.181869 14.6719 TIMING: 48495500 CPU: 63879.9, 0.00841409/step Wall: 63879.9, 0.00841409/step, 3.51639 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48495500 1872.4170 10248.7634 6780.0534 72.2318 -67736.0617 -610.0819 0.0000 0.0000 21688.3513 -27684.3267 306.4890 -49372.6780 -27509.8559 309.2416 -34.8083 -10.5879 310424.9672 0.3100 -0.0558 PRESSURE: 48496000 112.618 500.21 -140.78 500.21 -172.525 -95.186 -140.78 -95.186 262.385 GPRESSURE: 48496000 186.552 681.842 -182.547 408.594 -164.865 -140.904 0.955589 89.0832 213.116 PRESSAVG: 48496000 31.9031 59.2653 -47.8784 59.2653 7.63505 1.70016 -47.8784 1.70016 -0.513198 GPRESSAVG: 48496000 32.4508 58.0078 -47.7856 55.5838 8.10291 2.78425 -48.0752 -1.18589 -1.12464 TIMING: 48496000 CPU: 63884.1, 0.00848345/step Wall: 63884.1, 0.00848345/step, 3.5442 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48496000 1849.3548 10291.2999 6837.6186 76.2853 -67900.8430 -646.3025 0.0000 0.0000 22081.9229 -27410.6639 312.0508 -49492.5869 -27228.6607 308.7058 67.4925 78.2678 308926.6429 13.0083 13.1430 LDB: ============= START OF LOAD BALANCING ============== 63888.9 LDB: ============== END OF LOAD BALANCING =============== 63888.9 LDB: =============== DONE WITH MIGRATION ================ 63888.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63889.2 LDB: Largest compute 952 load 0.041600 is 13.9% of average load 0.298712 LDB: Average compute 0.010238 is 3.4% of average load 0.298712 LDB: TIME 63889.2 LOAD: AVG 0.298712 MAX 0.329248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63889.2 LOAD: AVG 0.298712 MAX 0.329248 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63889.2 LOAD: AVG 0.298712 MAX 0.314901 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63889.2 LDB: =============== DONE WITH MIGRATION ================ 63889.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48496500 203.652 267.49 54.9288 267.49 556.685 -266.877 54.9288 -266.877 293.596 GPRESSURE: 48496500 281.875 387.733 133.395 97.3967 539.137 -335.437 10.7278 -58.7667 226.412 PRESSAVG: 48496500 104.504 7.12206 -8.74804 7.12206 -34.7756 -44.5708 -8.74804 -44.5708 -36.293 GPRESSAVG: 48496500 105.247 6.44848 -11.0865 8.33238 -36.0117 -41.9284 -8.30172 -43.561 -37.3264 TIMING: 48496500 CPU: 63888.3, 0.00848938/step Wall: 63888.3, 0.00848938/step, 3.5455 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48496500 1826.3666 10397.4483 6859.6036 85.1673 -67854.1003 -587.7534 0.0000 0.0000 22058.5009 -27214.7670 311.7198 -49273.2679 -27029.7424 310.1481 351.3114 349.1414 309944.8313 11.1450 10.6364 PRESSURE: 48497000 -856.226 330.638 174.262 330.638 275.876 -468.752 174.262 -468.752 -436.517 GPRESSURE: 48497000 -775.719 211.729 125.401 346.573 243.024 -201.713 41.4725 -150.949 -498.442 PRESSAVG: 48497000 84.0808 50.7358 -42.8234 50.7358 -21.4659 -24.5527 -42.8234 -24.5527 20.0402 GPRESSAVG: 48497000 85.4403 51.0009 -41.4477 50.3921 -20.9472 -26.0448 -45.5622 -23.7039 19.7615 TIMING: 48497000 CPU: 63892.6, 0.00846155/step Wall: 63892.6, 0.00846155/step, 3.5327 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48497000 1845.5074 10333.8245 6884.1014 75.2196 -67783.5374 -720.3747 0.0000 0.0000 22026.7864 -27338.4729 311.2716 -49365.2593 -27169.1176 310.1538 -338.9559 -343.7124 309836.3107 27.5517 28.0849 PRESSURE: 48497500 711.872 213.317 11.3343 213.317 423.491 302.188 11.3343 302.188 837.264 GPRESSURE: 48497500 751.253 226.306 19.3249 297.913 500.217 430.211 34.6795 323.972 707.609 PRESSAVG: 48497500 116.566 1.23503 -23.3294 1.23503 -41.8261 -29.0346 -23.3294 -29.0346 25.5904 GPRESSAVG: 48497500 117.756 2.15203 -23.764 0.345108 -40.823 -30.9609 -25.3328 -27.9454 25.8896 TIMING: 48497500 CPU: 63896.8, 0.00838495/step Wall: 63896.8, 0.00838495/step, 3.49955 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48497500 1830.9700 10252.8089 6855.3633 76.5044 -68026.1925 -457.8856 0.0000 0.0000 21758.2744 -27710.1572 307.4772 -49468.4316 -27542.4233 308.6176 657.5422 653.0265 308789.5766 33.4435 34.2741 LDB: ============= START OF LOAD BALANCING ============== 63902.4 LDB: ============== END OF LOAD BALANCING =============== 63902.4 LDB: =============== DONE WITH MIGRATION ================ 63902.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63902.7 LDB: Largest compute 754 load 0.040196 is 13.5% of average load 0.297249 LDB: Average compute 0.010227 is 3.4% of average load 0.297249 LDB: TIME 63902.7 LOAD: AVG 0.297249 MAX 0.318281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63902.7 LOAD: AVG 0.297249 MAX 0.318281 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63902.7 LOAD: AVG 0.297249 MAX 0.313247 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63902.7 LDB: =============== DONE WITH MIGRATION ================ 63902.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48498000 488.515 23.2207 194.327 23.2207 -51.4866 -409.945 194.327 -409.945 100.808 GPRESSURE: 48498000 326.539 -47.9646 198.107 -115.036 -0.997941 -415.317 107.113 -127.245 250.171 PRESSAVG: 48498000 81.2691 -15.0299 16.8309 -15.0299 -35.9575 -23.3905 16.8309 -23.3905 -9.60823 GPRESSAVG: 48498000 82.4456 -14.8305 17.155 -14.3728 -35.0625 -20.9294 16.1981 -23.6667 -10.5793 TIMING: 48498000 CPU: 63901, 0.00851336/step Wall: 63901, 0.00851336/step, 3.55196 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48498000 1850.6800 10266.6824 6877.1102 71.3560 -67855.7310 -654.1414 0.0000 0.0000 21784.2046 -27659.8393 307.8436 -49444.0439 -27494.4496 307.9696 179.2790 191.9041 311185.8991 11.9011 12.2680 PRESSURE: 48498500 -431.984 -86.5347 2.10634 -86.5347 -153.161 222.982 2.10634 222.982 -257.432 GPRESSURE: 48498500 -433.353 -39.3128 120.896 25.4653 -128.771 349.325 -83.707 2.07698 -189.698 PRESSAVG: 48498500 64.0438 1.74583 -29.0196 1.74583 -53.317 61.6685 -29.0196 61.6685 -8.90288 GPRESSAVG: 48498500 62.0746 0.439526 -29.0123 1.41815 -55.3388 60.6873 -31.6086 61.8444 -5.71539 TIMING: 48498500 CPU: 63905.2, 0.00840923/step Wall: 63905.2, 0.00840923/step, 3.50735 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48498500 1894.3089 10271.1320 6865.8988 86.9381 -67746.4358 -806.9428 0.0000 0.0000 22018.7953 -27416.3055 311.1587 -49435.1008 -27251.1855 308.0927 -280.8588 -250.6072 309508.1492 0.6080 0.3401 PRESSURE: 48499000 -327.515 -16.3558 -420.854 -16.3558 413.159 158.807 -420.854 158.807 377.716 GPRESSURE: 48499000 -193.453 95.0529 -340.939 -38.7976 399.688 178.504 -342.365 155.872 313.504 PRESSAVG: 48499000 90.9816 30.4848 5.53522 30.4848 -49.2276 27.3945 5.53522 27.3945 11.6383 GPRESSAVG: 48499000 88.314 31.1243 4.99295 28.8002 -49.1627 29.6783 5.34778 24.5181 10.2851 TIMING: 48499000 CPU: 63909.5, 0.00849952/step Wall: 63909.5, 0.00849952/step, 3.54383 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48499000 1832.4580 10458.8327 6814.6700 80.7418 -67736.8776 -562.8102 0.0000 0.0000 22047.0537 -27065.9316 311.5580 -49112.9853 -26891.7471 311.6199 154.4532 173.2463 309074.9368 17.7975 16.4788 PRESSURE: 48499500 -101.649 101.682 106.344 101.682 -293.863 -261.576 106.344 -261.576 -185.638 GPRESSURE: 48499500 -123.986 -58.14 122.26 126.711 -261.368 -305.594 -58.8476 -201.128 -137.955 PRESSAVG: 48499500 90.6906 39.0829 -52.478 39.0829 -21.384 27.6698 -52.478 27.6698 0.538963 GPRESSAVG: 48499500 90.0165 39.6424 -54.2054 39.1231 -21.3877 26.9803 -50.7197 25.629 1.91239 TIMING: 48499500 CPU: 63913.7, 0.00854579/step Wall: 63913.7, 0.00854579/step, 3.56193 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48499500 1863.2095 10308.0934 6854.2512 88.9517 -67736.1638 -607.8491 0.0000 0.0000 21999.4564 -27230.0506 310.8854 -49229.5070 -27053.5354 311.6009 -193.7168 -174.4365 310001.6105 23.2818 23.5138 LDB: ============= START OF LOAD BALANCING ============== 63916 LDB: ============== END OF LOAD BALANCING =============== 63916 LDB: =============== DONE WITH MIGRATION ================ 63916 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63916.3 LDB: Largest compute 2942 load 0.039823 is 13.4% of average load 0.297833 LDB: Average compute 0.010247 is 3.4% of average load 0.297833 LDB: TIME 63916.3 LOAD: AVG 0.297833 MAX 0.320843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63916.3 LOAD: AVG 0.297833 MAX 0.320843 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63916.3 LOAD: AVG 0.297833 MAX 0.314158 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63916.3 LDB: =============== DONE WITH MIGRATION ================ 63916.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500000 WRITING COORDINATES TO RESTART FILE AT STEP 48500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48500000 843.577 -583.01 121.685 -583.01 725.515 100.044 121.685 100.044 -158.475 GPRESSURE: 48500000 913.316 -584.628 153.393 -520.01 731.63 -140.767 -80.4612 89.7174 -150.589 PRESSAVG: 48500000 23.3372 -23.4811 15.6978 -23.4811 14.1411 64.7922 15.6978 64.7922 -27.5389 GPRESSAVG: 48500000 23.0876 -23.3416 16.2039 -24.3421 14.2374 62.7026 13.4735 63.8478 -28.2415 TIMING: 48500000 CPU: 63918, 0.00849927/step Wall: 63918, 0.00849927/step, 3.54136 hours remaining, 3852.328125 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: 48500000 1909.4004 10332.9201 6874.4695 92.5046 -67952.9362 -470.2820 0.0000 0.0000 21975.8921 -27238.0316 310.5524 -49213.9237 -27072.8489 310.5671 470.2058 498.1191 309551.7657 3.3132 3.0278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500000 PRESSURE: 48500500 190.269 137.286 260.387 137.286 81.6802 159.022 260.387 159.022 1056.68 GPRESSURE: 48500500 115.172 111.517 439.78 23.5659 107.109 191.05 220.24 134.696 1194.06 PRESSAVG: 48500500 2.25797 -50.3569 50.7575 -50.3569 21.7416 -9.56074 50.7575 -9.56074 28.4142 GPRESSAVG: 48500500 2.83162 -51.2801 51.4611 -51.0712 20.5393 -8.39758 52.0233 -11.0972 28.1045 TIMING: 48500500 CPU: 63922.2, 0.00847888/step Wall: 63922.2, 0.00847888/step, 3.53169 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48500500 1863.0028 10343.1423 6810.2872 67.3524 -67781.2815 -642.9110 0.0000 0.0000 22002.7689 -27337.6390 310.9322 -49340.4078 -27168.9219 310.3313 442.8749 472.1137 310119.1766 17.4713 17.1585 PRESSURE: 48501000 -463.957 -202.953 28.8335 -202.953 303.423 118.886 28.8335 118.886 103.74 GPRESSURE: 48501000 -334.635 -85.2756 176.936 -185.928 156.587 6.10942 -20.7118 -90.0246 149.46 PRESSAVG: 48501000 -65.9923 5.57331 21.2102 5.57331 48.8605 26.7876 21.2102 26.7876 12.1059 GPRESSAVG: 48501000 -65.6523 3.5945 19.515 5.51644 48.7887 26.0631 22.2906 25.7966 12.7086 TIMING: 48501000 CPU: 63926.4, 0.00842827/step Wall: 63926.4, 0.00842828/step, 3.50944 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48501000 1872.8412 10415.7859 6854.1412 90.2140 -67679.2962 -573.7850 0.0000 0.0000 21829.3347 -27190.7642 308.4814 -49020.0989 -27021.0783 310.5298 -18.9313 -9.5295 311484.7342 -1.6753 -1.3850 LDB: ============= START OF LOAD BALANCING ============== 63929.5 LDB: ============== END OF LOAD BALANCING =============== 63929.5 LDB: =============== DONE WITH MIGRATION ================ 63929.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63929.9 LDB: Largest compute 952 load 0.039223 is 13.1% of average load 0.298704 LDB: Average compute 0.010240 is 3.4% of average load 0.298704 LDB: TIME 63929.9 LOAD: AVG 0.298704 MAX 0.321434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63929.9 LOAD: AVG 0.298704 MAX 0.321434 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63929.9 LOAD: AVG 0.298704 MAX 0.314798 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63929.9 LDB: =============== DONE WITH MIGRATION ================ 63929.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48501500 -230.578 -189.332 109.823 -189.332 242.06 -95.5636 109.823 -95.5636 106.257 GPRESSURE: 48501500 -143.808 -83.3024 141.974 186.3 151.296 -228.962 66.267 -79.4366 142.448 PRESSAVG: 48501500 93.748 47.3516 8.75475 47.3516 -68.5854 36.7762 8.75475 36.7762 -17.2801 GPRESSAVG: 48501500 93.8948 47.9094 11.1171 46.6992 -67.2112 38.5542 8.98494 38.8205 -18.5445 TIMING: 48501500 CPU: 63930.7, 0.00848605/step Wall: 63930.7, 0.00848605/step, 3.53232 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48501500 1976.8695 10281.7723 6899.0670 76.2329 -67643.4324 -626.5047 0.0000 0.0000 21922.2541 -27113.7413 309.7944 -49035.9954 -26947.4803 310.3487 39.2463 49.9784 310227.2262 2.6275 2.7130 PRESSURE: 48502000 237.683 -581.962 404.088 -581.962 155.627 -270.317 404.088 -270.317 -297.661 GPRESSURE: 48502000 241.474 -632.426 375.866 -358.844 152.777 -257.94 488.14 -304.464 -310.119 PRESSAVG: 48502000 74.9882 45.1467 18.5098 45.1467 -43.6648 -11.2138 18.5098 -11.2138 -31.2119 GPRESSAVG: 48502000 75.0988 42.4825 18.9393 44.8983 -43.0979 -10.654 19.8989 -11.7105 -31.4647 TIMING: 48502000 CPU: 63934.9, 0.00845903/step Wall: 63934.9, 0.00845903/step, 3.5199 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48502000 1872.2967 10327.8121 6833.7807 95.8872 -67644.8676 -699.6809 0.0000 0.0000 21953.9370 -27260.8347 310.2422 -49214.7717 -27082.6807 310.1647 31.8832 28.0440 310882.6631 0.0372 0.1787 PRESSURE: 48502500 7.69587 -253.359 98.9354 -253.359 -92.5715 81.6856 98.9354 81.6856 205.365 GPRESSURE: 48502500 14.3402 -95.0403 196.424 -67.4431 -18.4208 77.5329 -169.138 116.985 214.448 PRESSAVG: 48502500 -7.784 -8.58679 11.0291 -8.58679 -16.4681 -32.9703 11.0291 -32.9703 -6.39722 GPRESSAVG: 48502500 -6.64526 -5.58757 9.45696 -8.05842 -14.3949 -34.556 10.7101 -32.8198 -5.93239 TIMING: 48502500 CPU: 63939.2, 0.00847156/step Wall: 63939.2, 0.00847156/step, 3.52393 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48502500 1910.7057 10279.6697 6812.3307 79.3559 -67791.6578 -550.2849 0.0000 0.0000 21886.8473 -27373.0334 309.2941 -49259.8807 -27202.8870 310.6730 40.1633 70.1225 310987.3783 -10.2164 -8.9908 LDB: ============= START OF LOAD BALANCING ============== 63943.1 LDB: ============== END OF LOAD BALANCING =============== 63943.1 LDB: =============== DONE WITH MIGRATION ================ 63943.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63943.4 LDB: Largest compute 952 load 0.040780 is 13.7% of average load 0.298227 LDB: Average compute 0.010214 is 3.4% of average load 0.298227 LDB: TIME 63943.4 LOAD: AVG 0.298227 MAX 0.324179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63943.4 LOAD: AVG 0.298227 MAX 0.324179 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63943.4 LOAD: AVG 0.298227 MAX 0.314458 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63943.4 LDB: =============== DONE WITH MIGRATION ================ 63943.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48503000 -291.282 145.586 -304.268 145.586 -104.047 35.7445 -304.268 35.7445 110.094 GPRESSURE: 48503000 -227.006 51.1811 -224.383 169.635 -153.748 -40.2219 -389.989 213.586 88.707 PRESSAVG: 48503000 37.6953 30.1579 -3.56544 30.1579 -64.569 26.4965 -3.56544 26.4965 -22.0529 GPRESSAVG: 48503000 38.8241 29.8107 -2.79565 29.2496 -62.8616 26.8651 -2.51323 28.0543 -21.0005 TIMING: 48503000 CPU: 63943.4, 0.00847313/step Wall: 63943.4, 0.00847313/step, 3.52341 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48503000 1888.3859 10262.4790 6834.2830 89.8739 -67730.1458 -643.5016 0.0000 0.0000 21810.1888 -27488.4368 308.2108 -49298.6257 -27311.7215 308.6466 -95.0783 -97.3491 311012.8170 -16.3089 -15.0126 PRESSURE: 48503500 -18.418 -210.375 -188.784 -210.375 -374.897 126.795 -188.784 126.795 -578.176 GPRESSURE: 48503500 -23.4914 -70.6504 -230.293 58.6425 -328.394 214.417 -116.54 22.2387 -534.19 PRESSAVG: 48503500 -1.36817 89.7582 -71.66 89.7582 -50.6614 -27.6005 -71.66 -27.6005 -26.17 GPRESSAVG: 48503500 -1.06766 90.2502 -71.2085 88.1194 -50.8306 -29.2836 -67.3632 -25.0198 -26.8103 TIMING: 48503500 CPU: 63947.6, 0.00845562/step Wall: 63947.6, 0.00845562/step, 3.51496 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48503500 1852.4595 10380.8534 6797.3726 73.5281 -67805.6318 -688.3452 0.0000 0.0000 22047.5255 -27342.2379 311.5647 -49389.7634 -27162.1148 309.8861 -323.8302 -295.3584 312601.0478 -26.0665 -26.2362 PRESSURE: 48504000 405.013 -174.61 56.833 -174.61 -379.9 -24.2718 56.833 -24.2718 -231.592 GPRESSURE: 48504000 201.187 -334.203 -23.8254 -273.83 -301.136 90.0505 46.5217 108.192 -100.172 PRESSAVG: 48504000 -2.63258 -42.9983 52.7783 -42.9983 -6.51676 -35.0619 52.7783 -35.0619 28.2815 GPRESSAVG: 48504000 -1.89845 -43.4172 53.1242 -42.9619 -8.19849 -33.1332 53.522 -36.5371 29.331 TIMING: 48504000 CPU: 63951.8, 0.0084429/step Wall: 63951.8, 0.0084429/step, 3.5085 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48504000 1822.5160 10373.6126 6884.1608 89.7090 -67998.5984 -633.3357 0.0000 0.0000 21893.2373 -27568.6986 309.3844 -49461.9358 -27395.4184 310.1296 -68.8261 -66.7068 310755.2196 6.3774 6.4113 LDB: ============= START OF LOAD BALANCING ============== 63956.6 LDB: ============== END OF LOAD BALANCING =============== 63956.6 LDB: =============== DONE WITH MIGRATION ================ 63956.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63957 LDB: Largest compute 952 load 0.041153 is 13.9% of average load 0.296933 LDB: Average compute 0.010207 is 3.4% of average load 0.296933 LDB: TIME 63957 LOAD: AVG 0.296933 MAX 0.325003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63957 LOAD: AVG 0.296933 MAX 0.325003 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63957 LOAD: AVG 0.296933 MAX 0.31306 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63957 LDB: =============== DONE WITH MIGRATION ================ 63957 Info: useSync: 1 useProxySync: 0 PRESSURE: 48504500 -262.796 9.61253 -101.491 9.61253 155.244 -136.341 -101.491 -136.341 717.636 GPRESSURE: 48504500 -191.507 5.57221 -52.0494 -269.587 147.731 -119.954 -50.3544 -168.586 714.491 PRESSAVG: 48504500 11.3428 52.2387 4.01633 52.2387 -6.20906 -0.837704 4.01633 -0.837704 -7.96712 GPRESSAVG: 48504500 11.5172 51.8577 6.64063 52.5893 -9.28854 -1.51145 4.20023 -3.5055 -8.40887 TIMING: 48504500 CPU: 63956.1, 0.00847708/step Wall: 63956.1, 0.00847708/step, 3.52152 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48504500 1865.9090 10398.8839 6863.1401 79.9389 -68251.6404 -321.7875 0.0000 0.0000 21733.3407 -27632.2153 307.1248 -49365.5560 -27461.1734 308.2172 203.3615 223.5717 311472.8078 -0.9445 -2.0601 WRITING COORDINATES TO DCD FILE AT STEP 48505000 WRITING COORDINATES TO RESTART FILE AT STEP 48505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48505000 693.54 -85.2249 171.122 -85.2249 -120.977 16.6771 171.122 16.6771 557.296 GPRESSURE: 48505000 709.63 -57.0967 280.359 73.5641 13.038 -87.8626 290.591 37.7237 538.462 PRESSAVG: 48505000 34.0964 64.127 -1.0136 64.127 9.9707 -14.1092 -1.0136 -14.1092 -41.4191 GPRESSAVG: 48505000 33.3946 63.9781 -1.07974 64.6538 10.0965 -13.303 -1.88765 -15.06 -41.8745 TIMING: 48505000 CPU: 63960.3, 0.00843461/step Wall: 63960.3, 0.00843461/step, 3.50271 hours remaining, 3852.328125 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: 48505000 1820.0289 10346.6923 6859.6173 81.8004 -67828.8036 -546.2949 0.0000 0.0000 22045.9537 -27221.0060 311.5425 -49266.9597 -27050.8243 309.7882 376.6198 420.3767 309868.2273 0.8827 0.5389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48505000 PRESSURE: 48505500 189.967 142.567 -150.434 142.567 143.994 -67.5239 -150.434 -67.5239 -598.038 GPRESSURE: 48505500 179.17 78.1479 -265.073 386.434 38.6193 -110.184 -98.7126 -52.327 -423.794 PRESSAVG: 48505500 19.8001 72.0116 5.10495 72.0116 20.4848 68.5302 5.10495 68.5302 -34.3268 GPRESSAVG: 48505500 20.4079 70.2775 4.75425 72.507 18.9343 66.5545 3.0243 71.8051 -33.7032 TIMING: 48505500 CPU: 63964.5, 0.00846955/step Wall: 63964.5, 0.00846955/step, 3.51604 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48505500 1808.3081 10392.2391 6811.9717 76.8462 -67271.2650 -825.0728 0.0000 0.0000 21802.0757 -27204.8970 308.0961 -49006.9727 -27040.6779 310.4001 -88.0255 -68.6684 311534.3447 1.9860 1.8797 LDB: ============= START OF LOAD BALANCING ============== 63970.1 LDB: ============== END OF LOAD BALANCING =============== 63970.1 LDB: =============== DONE WITH MIGRATION ================ 63970.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63970.5 LDB: Largest compute 754 load 0.038077 is 12.8% of average load 0.298364 LDB: Average compute 0.010258 is 3.4% of average load 0.298364 LDB: TIME 63970.5 LOAD: AVG 0.298364 MAX 0.323898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63970.5 LOAD: AVG 0.298364 MAX 0.323898 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63970.5 LOAD: AVG 0.298364 MAX 0.314705 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63970.5 LDB: =============== DONE WITH MIGRATION ================ 63970.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48506000 -157.354 152.78 77.1337 152.78 -233.237 -536.38 77.1337 -536.38 350.299 GPRESSURE: 48506000 -92.2892 18.9579 -136.531 157.903 -139.442 -531.265 175.714 -490.996 235.775 PRESSAVG: 48506000 34.8683 25.9078 -41.9334 25.9078 13.7781 -14.9412 -41.9334 -14.9412 0.998281 GPRESSAVG: 48506000 33.3139 25.2436 -44.1319 28.6316 13.6196 -14.6456 -43.1355 -15.9331 0.643782 TIMING: 48506000 CPU: 63968.7, 0.00843194/step Wall: 63968.7, 0.00843194/step, 3.49925 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48506000 1833.2871 10410.1967 6854.5320 74.5656 -67559.3140 -892.3819 0.0000 0.0000 21928.6016 -27350.5130 309.8841 -49279.1147 -27183.4538 309.3683 -13.4305 1.3479 311280.3853 16.5482 15.8591 PRESSURE: 48506500 64.1858 139.575 -200.461 139.575 66.3525 -166.703 -200.461 -166.703 40.5737 GPRESSURE: 48506500 169.591 191.973 -223.038 171.108 87.7036 -397.1 -232.904 -50.0044 -40.0202 PRESSAVG: 48506500 -55.9595 44.6706 -29.5429 44.6706 44.2468 -39.5717 -29.5429 -39.5717 -9.45545 GPRESSAVG: 48506500 -55.1954 47.4344 -32.0194 44.0462 41.8698 -41.7495 -28.1238 -39.8457 -9.67251 TIMING: 48506500 CPU: 63973, 0.0084507/step Wall: 63973, 0.0084507/step, 3.50587 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48506500 1914.5312 10218.7257 6804.7175 82.4134 -67829.1812 -583.1720 0.0000 0.0000 21946.6354 -27445.3301 310.1390 -49391.9655 -27273.7304 309.6120 57.0373 72.4249 310591.5536 -7.0561 -7.6661 PRESSURE: 48507000 -275.576 449.596 362.388 449.596 215.731 -104.751 362.388 -104.751 -27.2876 GPRESSURE: 48507000 -187.189 122.722 340.662 402.094 219.724 -261.445 299.1 -106.481 -69.2959 PRESSAVG: 48507000 -91.7894 -3.46649 -63.6365 -3.46649 10.9573 -25.6215 -63.6365 -25.6215 -1.61638 GPRESSAVG: 48507000 -91.4722 -6.94761 -63.8842 -3.78633 10.8044 -25.6477 -66.9115 -26.7355 -1.78758 TIMING: 48507000 CPU: 63977.2, 0.00841273/step Wall: 63977.2, 0.00841273/step, 3.48895 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48507000 1892.8613 10301.2489 6881.5835 89.1487 -67852.5973 -573.9366 0.0000 0.0000 21850.2355 -27411.4561 308.7767 -49261.6916 -27245.5154 308.9497 -29.0441 -12.2538 310513.5318 -27.4828 -27.4851 PRESSURE: 48507500 -622.766 21.5871 140.927 21.5871 -138.172 -583.718 140.927 -583.718 425.715 GPRESSURE: 48507500 -642 62.8175 119.09 45.5437 -32.7088 -525.639 95.5848 -525.084 352.769 PRESSAVG: 48507500 -37.4645 -34.9134 25.1867 -34.9134 37.4837 6.5657 25.1867 6.5657 -2.09866 GPRESSAVG: 48507500 -37.8449 -35.7943 27.4061 -34.8505 40.1233 7.40152 22.8248 8.34133 -2.50186 TIMING: 48507500 CPU: 63981.4, 0.00849927/step Wall: 63981.4, 0.00849927/step, 3.52365 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48507500 1883.1209 10404.7509 6905.7579 87.3279 -67907.3386 -587.9046 0.0000 0.0000 21934.6256 -27279.6599 309.9693 -49214.2855 -27096.6576 310.2129 -111.7409 -107.3134 310562.5734 -0.6931 -0.0745 LDB: ============= START OF LOAD BALANCING ============== 63983.7 LDB: ============== END OF LOAD BALANCING =============== 63983.7 LDB: =============== DONE WITH MIGRATION ================ 63983.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63984 LDB: Largest compute 952 load 0.039545 is 13.2% of average load 0.298541 LDB: Average compute 0.010245 is 3.4% of average load 0.298541 LDB: TIME 63984 LOAD: AVG 0.298541 MAX 0.325145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63984 LOAD: AVG 0.298541 MAX 0.325145 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63984 LOAD: AVG 0.298541 MAX 0.314476 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63984 LDB: =============== DONE WITH MIGRATION ================ 63984 Info: useSync: 1 useProxySync: 0 PRESSURE: 48508000 25.3371 172.534 53.4775 172.534 -31.6691 -161.269 53.4775 -161.269 -211.011 GPRESSURE: 48508000 6.77569 62.8386 24.4407 103.01 -45.5326 -183.781 262.744 -273.188 -118.743 PRESSAVG: 48508000 -4.06659 39.4995 31.5315 39.4995 54.6013 34.0913 31.5315 34.0913 8.29906 GPRESSAVG: 48508000 -3.03637 41.9995 30.1032 38.1162 51.5016 34.0948 34.4179 30.6624 11.0659 TIMING: 48508000 CPU: 63985.7, 0.00847791/step Wall: 63985.7, 0.00847791/step, 3.51362 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48508000 1855.9760 10435.3237 6827.4102 72.9624 -67734.4705 -752.2141 0.0000 0.0000 22114.8475 -27180.1648 312.5161 -49295.0122 -26997.5139 309.9764 -72.4477 -52.5000 311454.7694 19.6112 19.8437 PRESSURE: 48508500 321.829 244.006 -41.995 244.006 217.207 15.5524 -41.995 15.5524 138.729 GPRESSURE: 48508500 335.009 137.626 -91.852 -0.292014 307.08 26.0841 179.78 -205.677 129.502 PRESSAVG: 48508500 -9.34486 -14.3564 58.7056 -14.3564 -24.0608 52.1661 58.7056 52.1661 -14.4748 GPRESSAVG: 48508500 -10.2429 -14.3943 57.4027 -13.7023 -23.7284 50.129 57.9486 52.7029 -15.0485 TIMING: 48508500 CPU: 63989.9, 0.00842794/step Wall: 63989.9, 0.00842794/step, 3.49174 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48508500 1873.6876 10342.5193 6829.3941 81.5663 -67621.7827 -577.8583 0.0000 0.0000 22083.0078 -26989.4659 312.0661 -49072.4737 -26820.4675 311.5435 225.9216 257.1970 310542.5610 -15.9601 -16.3399 PRESSURE: 48509000 -396.996 117.689 -5.50026 117.689 -58.9157 -117.563 -5.50026 -117.563 98.4812 GPRESSURE: 48509000 -229.465 216.593 -54.0283 51.191 -214.547 -189.958 -24.9733 -332.921 122.403 PRESSAVG: 48509000 25.256 -8.13522 32.0123 -8.13522 21.4688 48.9181 32.0123 48.9181 13.6952 GPRESSAVG: 48509000 25.548 -6.779 33.0793 -5.49939 20.3234 49.2628 34.1888 50.4025 13.6223 TIMING: 48509000 CPU: 63994.1, 0.00844223/step Wall: 63994.1, 0.00844223/step, 3.49649 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48509000 1884.6033 10354.6879 6841.2404 79.0858 -67734.2691 -532.6435 0.0000 0.0000 21836.7543 -27270.5409 308.5862 -49107.2952 -27098.4327 310.6606 -119.1435 -107.2028 310950.9349 20.1400 19.8312 LDB: ============= START OF LOAD BALANCING ============== 63997.2 LDB: ============== END OF LOAD BALANCING =============== 63997.2 LDB: =============== DONE WITH MIGRATION ================ 63997.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63997.5 LDB: Largest compute 754 load 0.040207 is 13.5% of average load 0.297067 LDB: Average compute 0.010185 is 3.4% of average load 0.297067 LDB: TIME 63997.5 LOAD: AVG 0.297067 MAX 0.321708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 63997.5 LOAD: AVG 0.297067 MAX 0.321708 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 63997.5 LOAD: AVG 0.297067 MAX 0.313354 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 63997.5 LDB: =============== DONE WITH MIGRATION ================ 63997.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48509500 -15.4385 173.223 -200.602 173.223 -520.544 -571.699 -200.602 -571.699 -279.924 GPRESSURE: 48509500 52.1174 185.962 -296.708 2.21349 -418.387 -563.693 -311.568 -493.261 -392.311 PRESSAVG: 48509500 9.06097 -52.1123 -48.9436 -52.1123 -39.67 18.972 -48.9436 18.972 -5.53904 GPRESSAVG: 48509500 7.95945 -53.3795 -47.3931 -52.4305 -40.1788 18.8009 -49.0151 16.8221 -7.12636 TIMING: 48509500 CPU: 63998.4, 0.00850022/step Wall: 63998.4, 0.00850022/step, 3.51933 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48509500 1861.7252 10295.5277 6860.2068 79.3324 -67705.2342 -710.4723 0.0000 0.0000 21687.4269 -27631.4876 306.4760 -49318.9146 -27463.5721 308.3742 -271.9688 -252.8604 311704.9644 -12.0494 -13.1152 WRITING COORDINATES TO DCD FILE AT STEP 48510000 WRITING COORDINATES TO RESTART FILE AT STEP 48510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48510000 -267.616 36.0425 412.871 36.0425 25.5601 33.7139 412.871 33.7139 -281.506 GPRESSURE: 48510000 -269.798 115.392 361.92 79.5968 16.948 198.128 365.372 58.6176 -245.196 PRESSAVG: 48510000 -9.9499 -68.7851 -29.6811 -68.7851 16.9974 -9.63429 -29.6811 -9.63429 -13.226 GPRESSAVG: 48510000 -11.7192 -69.8361 -30.2469 -66.796 16.3969 -9.58187 -29.2545 -10.2461 -13.2012 TIMING: 48510000 CPU: 64002.6, 0.00841978/step Wall: 64002.6, 0.00841978/step, 3.48486 hours remaining, 3852.328125 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: 48510000 1788.2116 10239.5802 6849.5504 86.5686 -67723.7551 -637.6495 0.0000 0.0000 21712.4090 -27685.0849 306.8290 -49397.4939 -27504.9033 307.7676 -174.5206 -166.0155 311352.7349 -2.0595 -2.8412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48510000 PRESSURE: 48510500 480.145 213.874 -38.3846 213.874 461.661 -53.4387 -38.3846 -53.4387 -91.3513 GPRESSURE: 48510500 531.353 186.924 80.5883 220.415 433.277 -33.51 -202.075 40.69 -24.0269 PRESSAVG: 48510500 54.6807 9.40983 17.7742 9.40983 -22.1553 47.6357 17.7742 47.6357 -38.6668 GPRESSAVG: 48510500 52.2783 8.99082 17.1006 8.19367 -24.8644 46.4425 17.1055 45.8103 -36.7248 TIMING: 48510500 CPU: 64006.8, 0.00840497/step Wall: 64006.8, 0.00840497/step, 3.47755 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48510500 1846.3722 10214.8980 6841.2991 78.6148 -67721.5786 -601.6668 0.0000 0.0000 22025.8586 -27316.2027 311.2585 -49342.0613 -27141.6331 309.0518 283.4851 313.5344 311041.9123 -2.0471 -3.1036 LDB: ============= START OF LOAD BALANCING ============== 64010.7 LDB: ============== END OF LOAD BALANCING =============== 64010.7 LDB: =============== DONE WITH MIGRATION ================ 64010.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64011 LDB: Largest compute 952 load 0.040887 is 13.7% of average load 0.298815 LDB: Average compute 0.010228 is 3.4% of average load 0.298815 LDB: TIME 64011 LOAD: AVG 0.298815 MAX 0.327144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64011 LOAD: AVG 0.298815 MAX 0.327144 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64011 LOAD: AVG 0.298815 MAX 0.31494 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64011 LDB: =============== DONE WITH MIGRATION ================ 64011 Info: useSync: 1 useProxySync: 0 PRESSURE: 48511000 -221.468 14.3264 -191.165 14.3264 299.779 -7.41777 -191.165 -7.41777 -103.25 GPRESSURE: 48511000 -189.621 35.9673 -52.4909 -102.719 130.119 43.2896 -168.51 345.169 58.2118 PRESSAVG: 48511000 -13.2498 -13.3325 -76.056 -13.3325 48.4401 -4.08654 -76.056 -4.08654 -25.2171 GPRESSAVG: 48511000 -13.3837 -12.3811 -75.9518 -13.9448 50.3446 -0.778655 -74.9105 -3.42518 -24.5361 TIMING: 48511000 CPU: 64011, 0.00844166/step Wall: 64011, 0.00844166/step, 3.49156 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48511000 1860.5809 10377.4741 6830.0760 87.9462 -67467.1043 -741.4622 0.0000 0.0000 22005.4648 -27047.0244 310.9703 -49052.4892 -26876.6810 310.1712 -8.3130 -0.4300 313216.0056 3.3244 4.1416 PRESSURE: 48511500 -58.7973 511.477 113.438 511.477 573.228 -8.98108 113.438 -8.98108 444.351 GPRESSURE: 48511500 -36.3259 373.862 153.057 534.261 562.931 -148.962 62.0234 -171.629 492.991 PRESSAVG: 48511500 28.767 56.5339 16.27 56.5339 -14.4454 25.119 16.27 25.119 -0.991561 GPRESSAVG: 48511500 28.6449 56.8609 16.5485 55.5679 -14.9369 25.6121 15.4333 26.5575 -2.70645 TIMING: 48511500 CPU: 64015.2, 0.00833657/step Wall: 64015.2, 0.00833657/step, 3.44694 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48511500 1798.9849 10327.1073 6858.8576 105.6667 -67789.7482 -536.3890 0.0000 0.0000 21760.1412 -27475.3795 307.5035 -49235.5206 -27308.6148 311.0057 319.5939 339.8653 311060.7250 4.4433 3.6672 PRESSURE: 48512000 -59.6434 -252.693 -273.021 -252.693 -376.079 -94.8344 -273.021 -94.8344 -194.072 GPRESSURE: 48512000 -57.0048 -275.229 -323.256 -339.579 -438.331 -117.705 -252.535 -34.5524 -71.7721 PRESSAVG: 48512000 -28.8064 37.5754 -17.4638 37.5754 37.087 -27.3015 -17.4638 -27.3015 30.0262 GPRESSAVG: 48512000 -31.065 38.2081 -18.4486 38.3283 38.3526 -26.4882 -16.3678 -27.779 29.618 TIMING: 48512000 CPU: 64019.4, 0.00841361/step Wall: 64019.4, 0.00841361/step, 3.47763 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48512000 1823.3098 10205.0809 6798.6195 66.7437 -67879.7149 -576.8249 0.0000 0.0000 22086.8746 -27475.9112 312.1208 -49562.7858 -27304.3587 308.8739 -209.9315 -189.0359 311227.3202 12.7689 12.3019 LDB: ============= START OF LOAD BALANCING ============== 64024.1 LDB: ============== END OF LOAD BALANCING =============== 64024.1 LDB: =============== DONE WITH MIGRATION ================ 64024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64024.4 LDB: Largest compute 952 load 0.041203 is 13.8% of average load 0.299057 LDB: Average compute 0.010229 is 3.4% of average load 0.299057 LDB: TIME 64024.4 LOAD: AVG 0.299057 MAX 0.320096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64024.5 LOAD: AVG 0.299057 MAX 0.320096 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64024.5 LOAD: AVG 0.299057 MAX 0.315453 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64024.5 LDB: =============== DONE WITH MIGRATION ================ 64024.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48512500 -451.072 -173.859 -121.949 -173.859 -169.093 53.3952 -121.949 53.3952 -161.105 GPRESSURE: 48512500 -260.111 -240.773 -67.6771 -48.3846 -261.07 246.637 -31.9356 28.6672 -185.112 PRESSAVG: 48512500 -65.2648 43.0799 -6.08607 43.0799 -7.44571 18.6809 -6.08607 18.6809 -41.6982 GPRESSAVG: 48512500 -64.5066 41.631 -6.20544 48.6355 -7.35587 18.9301 -4.49984 15.9632 -42.3145 TIMING: 48512500 CPU: 64023.6, 0.00841049/step Wall: 64023.6, 0.00841049/step, 3.47517 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48512500 1894.8661 10278.7200 6828.8421 88.3938 -67896.8783 -526.4089 0.0000 0.0000 21705.7747 -27626.6906 306.7353 -49332.4652 -27456.7282 308.2627 -260.4234 -235.4313 311630.4812 -38.1363 -38.0590 PRESSURE: 48513000 185.919 213.602 -113.39 213.602 251.941 375.936 -113.39 375.936 -495.881 GPRESSURE: 48513000 218.638 273.08 -236.202 246.468 269.361 245.09 35.2402 466.211 -439.772 PRESSAVG: 48513000 45.7005 34.3479 -42.7265 34.3479 -24.4457 53.3313 -42.7265 53.3313 7.62863 GPRESSAVG: 48513000 44.4269 35.3905 -42.2748 32.971 -23.5335 52.2885 -44.8906 54.7048 7.75091 TIMING: 48513000 CPU: 64027.8, 0.00836508/step Wall: 64027.8, 0.00836508/step, 3.45524 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48513000 1846.9308 10197.9034 6845.9011 86.4050 -67803.4557 -544.5142 0.0000 0.0000 21842.4838 -27528.3460 308.6672 -49370.8298 -27352.0412 308.8748 -19.3404 16.0756 311576.9409 9.6278 9.5481 PRESSURE: 48513500 569.138 -56.5723 165.02 -56.5723 196.071 98.4953 165.02 98.4953 -33.5821 GPRESSURE: 48513500 500.113 -105.562 284.561 -71.4511 266.251 231.596 183.481 316.53 -0.123466 PRESSAVG: 48513500 -13.8968 28.2557 -2.94786 28.2557 -8.61877 3.19685 -2.94786 3.19685 5.28015 GPRESSAVG: 48513500 -13.3289 27.9114 -2.03727 28.8082 -8.29124 2.24922 -2.88618 3.10502 3.83735 TIMING: 48513500 CPU: 64032, 0.00850626/step Wall: 64032, 0.00850626/step, 3.51238 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48513500 1775.0260 10251.7925 6834.0401 79.5535 -67721.0249 -671.9154 0.0000 0.0000 22028.7494 -27423.7789 311.2994 -49452.5283 -27251.6199 309.5436 243.8759 255.4134 310380.0568 -5.7452 -5.9276 LDB: ============= START OF LOAD BALANCING ============== 64037.6 LDB: ============== END OF LOAD BALANCING =============== 64037.6 LDB: =============== DONE WITH MIGRATION ================ 64037.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64038 LDB: Largest compute 952 load 0.040695 is 13.6% of average load 0.298415 LDB: Average compute 0.010223 is 3.4% of average load 0.298415 LDB: TIME 64038 LOAD: AVG 0.298415 MAX 0.320402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64038 LOAD: AVG 0.298415 MAX 0.320402 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64038 LOAD: AVG 0.298415 MAX 0.314003 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64038 LDB: =============== DONE WITH MIGRATION ================ 64038 Info: useSync: 1 useProxySync: 0 PRESSURE: 48514000 -231.099 487.149 -178.793 487.149 178.878 55.1392 -178.793 55.1392 -49.6772 GPRESSURE: 48514000 -77.7414 508.011 -71.0336 18.8193 -5.19241 -89.0806 -144.111 225.988 48.2773 PRESSAVG: 48514000 37.0516 87.9977 -7.56382 87.9977 -32.1701 17.7011 -7.56382 17.7011 -15.0925 GPRESSAVG: 48514000 36.1585 86.1291 -9.0088 88.0113 -30.2904 18.2003 -8.87788 17.6982 -16.1291 TIMING: 48514000 CPU: 64036.3, 0.00850497/step Wall: 64036.3, 0.00850497/step, 3.51066 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48514000 1838.6713 10358.0987 6829.8137 78.7065 -67716.3307 -680.1072 0.0000 0.0000 21847.9969 -27443.1508 308.7451 -49291.1477 -27270.9335 309.5706 -33.9662 -11.5522 311625.9784 -3.4037 -3.4203 PRESSURE: 48514500 679.183 263.723 -557.548 263.723 315.345 -752.329 -557.548 -752.329 -360.973 GPRESSURE: 48514500 476.518 218.303 -471.806 256.564 518.72 -534.183 -344.903 -533.337 -281.192 PRESSAVG: 48514500 44.4594 22.9666 -50.6293 22.9666 -8.00317 -18.6463 -50.6293 -18.6463 -1.71848 GPRESSAVG: 48514500 45.7108 22.4068 -49.3507 23.1049 -8.49207 -17.5586 -49.9355 -20.2344 -1.76927 TIMING: 48514500 CPU: 64040.5, 0.00843673/step Wall: 64040.5, 0.00843673/step, 3.48132 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48514500 1840.6909 10293.3736 6857.9412 78.7506 -67713.2507 -701.9553 0.0000 0.0000 21999.8281 -27344.6215 310.8907 -49344.4496 -27172.3211 309.1138 211.1851 238.0155 310594.2479 11.5793 11.8165 WRITING COORDINATES TO DCD FILE AT STEP 48515000 WRITING COORDINATES TO RESTART FILE AT STEP 48515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48515000 -682.36 241.82 109.208 241.82 -47.374 -241.033 109.208 -241.033 -450.347 GPRESSURE: 48515000 -568.52 319.564 70.8417 94.6722 49.8641 -244.197 102.881 -198.583 -595.944 PRESSAVG: 48515000 42.0707 9.71456 72.4173 9.71456 -28.6183 3.10038 72.4173 3.10038 6.13909 GPRESSAVG: 48515000 42.9638 9.99274 73.0808 10.6251 -29.661 3.56103 70.8842 2.491 5.15739 TIMING: 48515000 CPU: 64044.7, 0.00851726/step Wall: 64044.7, 0.00851726/step, 3.51337 hours remaining, 3852.328125 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: 48515000 1889.4592 10405.3633 6798.1645 88.4631 -67610.0103 -882.7063 0.0000 0.0000 21968.8840 -27342.3826 310.4534 -49311.2665 -27167.9998 310.4856 -393.3604 -371.5335 310490.2447 6.5305 6.1534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48515000 PRESSURE: 48515500 299.161 62.8332 -425.251 62.8332 182.6 -239.076 -425.251 -239.076 280.147 GPRESSURE: 48515500 461.167 -0.56894 -433.75 182.453 -40.0635 -278.098 -353.402 -134.754 353.794 PRESSAVG: 48515500 -7.91347 0.300067 -27.7187 0.300067 -22.966 30.1186 -27.7187 30.1186 0.00486819 GPRESSAVG: 48515500 -8.20875 2.67031 -26.7799 -0.380514 -26.4787 27.4945 -25.3121 30.9922 0.258441 TIMING: 48515500 CPU: 64049, 0.00848564/step Wall: 64049, 0.00848564/step, 3.49915 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48515500 1875.8425 10481.2606 6829.4246 90.6218 -67963.4703 -606.7178 0.0000 0.0000 21955.7986 -27337.2400 310.2685 -49293.0386 -27163.7477 310.6918 253.9694 258.2991 310478.1591 -10.2915 -11.4763 LDB: ============= START OF LOAD BALANCING ============== 64051.2 LDB: ============== END OF LOAD BALANCING =============== 64051.2 LDB: =============== DONE WITH MIGRATION ================ 64051.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64051.6 LDB: Largest compute 952 load 0.042234 is 14.2% of average load 0.298349 LDB: Average compute 0.010230 is 3.4% of average load 0.298349 LDB: TIME 64051.6 LOAD: AVG 0.298349 MAX 0.329005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64051.6 LOAD: AVG 0.298349 MAX 0.329005 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64051.6 LOAD: AVG 0.298349 MAX 0.314569 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64051.6 LDB: =============== DONE WITH MIGRATION ================ 64051.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48516000 -57.8972 -22.9179 -221.38 -22.9179 -430.704 236.268 -221.38 236.268 -600.959 GPRESSURE: 48516000 77.8053 -21.3364 66.463 -144.938 -512.88 151.467 -293.512 371.042 -585.063 PRESSAVG: 48516000 -58.2545 9.09541 -5.08234 9.09541 21.8545 2.70078 -5.08234 2.70079 23.4657 GPRESSAVG: 48516000 -58.405 10.7147 -2.66854 7.85199 22.5703 1.81793 -4.28386 5.08806 24.3701 TIMING: 48516000 CPU: 64053.2, 0.0084418/step Wall: 64053.2, 0.0084418/step, 3.4799 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48516000 1879.6198 10346.0899 6837.2878 95.0715 -67889.2550 -606.9823 0.0000 0.0000 21988.6243 -27349.5440 310.7324 -49338.1683 -27172.4804 309.6713 -363.1867 -340.0460 311332.9339 -4.3114 -3.8215 PRESSURE: 48516500 -50.6141 188.325 106.486 188.325 -12.9 207.529 106.486 207.529 -314.029 GPRESSURE: 48516500 -164.389 167.606 122.081 299.42 173.759 84.4203 158.788 70.9901 -290.212 PRESSAVG: 48516500 -36.5785 3.8449 9.92836 3.8449 -22.494 6.88945 9.92836 6.88945 8.84261 GPRESSAVG: 48516500 -35.7147 4.42154 11.4217 4.6053 -22.3443 8.51458 9.87784 6.85988 9.87952 TIMING: 48516500 CPU: 64057.4, 0.00844266/step Wall: 64057.4, 0.00844266/step, 3.47908 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48516500 1903.4777 10343.8307 6845.2845 86.9359 -67661.5752 -629.2366 0.0000 0.0000 21965.1725 -27146.1105 310.4009 -49111.2830 -26978.3725 310.7041 -125.8476 -93.6140 311324.8375 -16.7433 -16.0598 PRESSURE: 48517000 -157.273 386.633 -58.9714 386.633 30.5423 -94.5477 -58.9714 -94.5477 -252.785 GPRESSURE: 48517000 -181.203 389.765 90.4621 361.707 48.8232 -165.927 59.6487 -92.9841 -162.92 PRESSAVG: 48517000 -24.5515 45.9748 23.3967 45.9748 -0.192921 4.47986 23.3967 4.47986 5.30708 GPRESSAVG: 48517000 -24.9025 45.8276 25.1846 47.0072 -1.05641 3.35348 23.8731 6.2205 5.21824 TIMING: 48517000 CPU: 64061.7, 0.00848304/step Wall: 64061.7, 0.00848305/step, 3.49454 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48517000 1827.5867 10237.9336 6853.2574 77.0114 -67648.7210 -676.0196 0.0000 0.0000 21996.2632 -27332.6883 310.8403 -49328.9514 -27167.6922 310.5566 -126.5052 -98.4332 310822.2207 -6.4791 -6.9136 LDB: ============= START OF LOAD BALANCING ============== 64064.7 LDB: ============== END OF LOAD BALANCING =============== 64064.7 LDB: =============== DONE WITH MIGRATION ================ 64064.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64065.1 LDB: Largest compute 952 load 0.042206 is 14.2% of average load 0.298193 LDB: Average compute 0.010230 is 3.4% of average load 0.298193 LDB: TIME 64065.1 LOAD: AVG 0.298193 MAX 0.32264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64065.1 LOAD: AVG 0.298193 MAX 0.32264 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64065.1 LOAD: AVG 0.298193 MAX 0.314528 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64065.1 LDB: =============== DONE WITH MIGRATION ================ 64065.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48517500 16.9636 341.819 -49.3609 341.819 -541.223 -276.107 -49.3609 -276.107 -792.497 GPRESSURE: 48517500 94.3044 184.288 -167.376 268.015 -581.293 -353.596 -84.0763 -197.36 -715.581 PRESSAVG: 48517500 -4.2225 -0.727917 20.0045 -0.727917 47.6419 -23.7182 20.0045 -23.7182 25.1748 GPRESSAVG: 48517500 -3.43333 -0.496111 20.8264 0.953464 47.5559 -22.8809 20.1451 -25.6805 23.47 TIMING: 48517500 CPU: 64065.9, 0.00844597/step Wall: 64065.9, 0.00844597/step, 3.4781 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48517500 1929.1859 10303.6341 6856.9593 92.4693 -68076.5465 -541.0507 0.0000 0.0000 22001.4075 -27433.9411 310.9130 -49435.3486 -27266.1772 309.6229 -438.9188 -400.8565 309486.8418 22.8648 22.5309 PRESSURE: 48518000 -151.321 -104.177 170.259 -104.177 224.409 -446.283 170.259 -446.283 -995.811 GPRESSURE: 48518000 -317.593 -274.224 162.774 -273.368 354.832 -541.141 172.732 -448.098 -987.445 PRESSAVG: 48518000 77.4662 24.014 -10.3639 24.014 -73.5147 53.8098 -10.3639 53.8098 23.3122 GPRESSAVG: 48518000 76.8699 22.9136 -10.7653 25.0832 -73.5694 55.0404 -9.64155 51.4449 25.178 TIMING: 48518000 CPU: 64070.1, 0.00846001/step Wall: 64070.1, 0.00846001/step, 3.4827 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48518000 1863.6436 10280.4550 6894.6543 87.3928 -67842.0455 -567.1719 0.0000 0.0000 21995.0087 -27288.0629 310.8226 -49283.0716 -27104.0475 309.7720 -307.5741 -316.7352 311234.0959 9.0879 9.4928 PRESSURE: 48518500 197.843 -17.8566 -282.079 -17.8566 65.4841 -40.6975 -282.079 -40.6975 -227.605 GPRESSURE: 48518500 80.2628 61.1742 -84.5737 -34.9223 62.2795 -48.2645 -136.505 -26.7168 -82.9992 PRESSAVG: 48518500 -5.87435 2.24693 31.6147 2.24693 -37.2633 -54.1596 31.6147 -54.1596 -5.99746 GPRESSAVG: 48518500 -5.49602 1.85127 34.5219 0.651372 -38.3359 -54.6775 30.843 -52.0604 -4.67891 TIMING: 48518500 CPU: 64074.3, 0.00842189/step Wall: 64074.3, 0.00842189/step, 3.46584 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48518500 1898.1182 10319.4906 6855.3761 81.7923 -67636.5458 -524.1892 0.0000 0.0000 21878.3879 -27127.5698 309.1745 -49005.9577 -26951.0851 309.6082 11.9072 19.8477 311420.3765 -16.3784 -16.1703 LDB: ============= START OF LOAD BALANCING ============== 64078.2 LDB: ============== END OF LOAD BALANCING =============== 64078.2 LDB: =============== DONE WITH MIGRATION ================ 64078.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64078.6 LDB: Largest compute 127 load 0.039642 is 13.3% of average load 0.298952 LDB: Average compute 0.010262 is 3.4% of average load 0.298952 LDB: TIME 64078.6 LOAD: AVG 0.298952 MAX 0.320806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64078.6 LOAD: AVG 0.298952 MAX 0.320806 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64078.6 LOAD: AVG 0.298952 MAX 0.314977 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64078.6 LDB: =============== DONE WITH MIGRATION ================ 64078.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48519000 -53.7271 486.6 -5.49932 486.6 -11.2618 -53.1943 -5.49932 -53.1943 -365.371 GPRESSURE: 48519000 97.8925 326.177 53.2063 487.018 -217.136 -57.6667 -77.5938 42.3806 -278.557 PRESSAVG: 48519000 -36.4159 5.92966 -19.1829 5.92966 36.8529 -13.8362 -19.1829 -13.8362 4.37276 GPRESSAVG: 48519000 -33.6883 7.60925 -18.9978 6.28781 36.0955 -13.0216 -19.6826 -13.6822 5.15818 TIMING: 48519000 CPU: 64078.5, 0.00844143/step Wall: 64078.5, 0.00844143/step, 3.47271 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48519000 1850.0143 10287.6534 6864.0561 81.5550 -67687.0961 -775.2432 0.0000 0.0000 21889.3112 -27489.7493 309.3289 -49379.0605 -27316.7609 310.3217 -143.4534 -132.6003 310124.6452 1.6033 2.5218 PRESSURE: 48519500 -60.4753 86.1592 176.533 86.1592 -133.187 46.0877 176.533 46.0877 399.689 GPRESSURE: 48519500 44.2822 125.55 238.639 -113.504 -132.262 153.871 134.243 -91.8545 303.577 PRESSAVG: 48519500 29.2039 2.52066 16.5147 2.52066 -8.99684 -64.9874 16.5147 -64.9874 9.15972 GPRESSAVG: 48519500 30.2779 4.52669 15.2525 1.6465 -7.04909 -66.4387 15.1722 -64.4685 7.32303 TIMING: 48519500 CPU: 64082.7, 0.00838636/step Wall: 64082.7, 0.00838636/step, 3.44889 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48519500 1921.9876 10382.9252 6902.7845 84.4204 -67982.9416 -561.9757 0.0000 0.0000 21862.9598 -27389.8398 308.9565 -49252.7996 -27210.2277 310.3076 68.6756 71.8658 309572.4922 9.7889 10.1840 WRITING COORDINATES TO DCD FILE AT STEP 48520000 WRITING COORDINATES TO RESTART FILE AT STEP 48520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48520000 263.547 440.216 373.797 440.216 -328.902 -147.247 373.797 -147.247 -52.5667 GPRESSURE: 48520000 350.433 468.109 271.655 377.812 -231.594 -115.234 405.327 2.45693 -184.136 PRESSAVG: 48520000 -61.2591 61.3902 42.9308 61.3902 104.26 -4.15511 42.9308 -4.15511 16.2407 GPRESSAVG: 48520000 -59.7959 61.7678 41.8457 60.6006 100.769 -5.08194 44.6741 -1.96848 18.6992 TIMING: 48520000 CPU: 64086.9, 0.00842175/step Wall: 64086.9, 0.00842175/step, 3.46227 hours remaining, 3852.328125 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: 48520000 1898.5926 10209.5743 6894.4239 76.4474 -67910.4424 -552.6256 0.0000 0.0000 21739.8219 -27644.2079 307.2164 -49384.0299 -27478.4431 309.8416 -39.3072 -21.7658 309950.7566 19.7472 19.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48520000 LDB: ============= START OF LOAD BALANCING ============== 64091.7 LDB: ============== END OF LOAD BALANCING =============== 64091.7 LDB: =============== DONE WITH MIGRATION ================ 64091.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64092 LDB: Largest compute 952 load 0.041144 is 13.8% of average load 0.299102 LDB: Average compute 0.010280 is 3.4% of average load 0.299102 LDB: TIME 64092 LOAD: AVG 0.299102 MAX 0.32621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64092.1 LOAD: AVG 0.299102 MAX 0.32621 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64092.1 LOAD: AVG 0.299102 MAX 0.315394 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64092.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64092.1 PRESSURE: 48520500 746.081 145.998 202.601 145.998 95.2862 -238.261 202.601 -238.261 81.7665 GPRESSURE: 48520500 783.757 183.023 -31.2931 91.5651 207.397 -271.03 326.666 -249.936 -60.7937 PRESSAVG: 48520500 -47.0822 13.867 20.4765 13.867 -20.0391 -49.1648 20.4765 -49.1648 -5.23547 GPRESSAVG: 48520500 -45.3591 13.0314 18.6932 15.1505 -18.2343 -48.7442 22.5844 -50.4149 -7.24012 TIMING: 48520500 CPU: 64091.2, 0.00844326/step Wall: 64091.2, 0.00844326/step, 3.46995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48520500 1880.8518 10234.4118 6837.7135 67.9342 -68155.9420 -374.1784 0.0000 0.0000 21953.3772 -27555.8318 310.2343 -49509.2090 -27378.3605 308.9415 307.7111 310.1201 309723.2941 -24.1189 -23.6112 PRESSURE: 48521000 286.07 397.681 -254.309 397.681 -62.3031 388.489 -254.309 388.489 566.417 GPRESSURE: 48521000 292.355 359.689 -322.265 312.628 -10.356 366.552 -66.7672 496.31 546.773 PRESSAVG: 48521000 52.1055 41.5411 -25.8437 41.5411 -7.84204 -34.182 -25.8437 -34.182 6.01942 GPRESSAVG: 48521000 52.2372 41.9103 -27.82 41.7924 -7.38903 -33.579 -24.5991 -33.7882 6.1181 TIMING: 48521000 CPU: 64095.4, 0.00843969/step Wall: 64095.4, 0.00843968/step, 3.4673 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48521000 1890.0643 10357.4264 6829.7158 84.0157 -67688.2388 -755.0038 0.0000 0.0000 21851.3861 -27430.6343 308.7930 -49282.0204 -27246.5954 309.6531 263.3945 276.2575 312000.6266 16.7610 16.9888 PRESSURE: 48521500 119.428 218.909 -210.054 218.909 -191.798 -83.4324 -210.054 -83.4324 -238.73 GPRESSURE: 48521500 21.1939 182.089 -64.9027 205.801 -139.357 -122.319 -113.146 -183.478 -143.999 PRESSAVG: 48521500 43.3667 22.5894 5.26864 22.5894 -35.4432 14.6722 5.26864 14.6722 2.08043 GPRESSAVG: 48521500 42.6071 22.1906 5.83301 22.5676 -33.7187 13.7913 7.34188 16.0726 4.00517 TIMING: 48521500 CPU: 64099.6, 0.00846939/step Wall: 64099.6, 0.00846939/step, 3.47833 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48521500 1900.2830 10333.2094 6831.6656 74.6217 -67670.9048 -606.5406 0.0000 0.0000 21897.3670 -27240.2988 309.4427 -49137.6657 -27068.3194 309.7826 -103.7000 -87.3875 311069.1553 3.3346 4.2979 LDB: ============= START OF LOAD BALANCING ============== 64105.2 LDB: ============== END OF LOAD BALANCING =============== 64105.2 LDB: =============== DONE WITH MIGRATION ================ 64105.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64105.6 LDB: Largest compute 952 load 0.040441 is 13.6% of average load 0.298131 LDB: Average compute 0.010230 is 3.4% of average load 0.298131 LDB: TIME 64105.6 LOAD: AVG 0.298131 MAX 0.317603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64105.6 LOAD: AVG 0.298131 MAX 0.317603 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64105.6 LOAD: AVG 0.298131 MAX 0.314147 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64105.6 LDB: =============== DONE WITH MIGRATION ================ 64105.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48522000 438.053 -63.916 361.93 -63.916 808.552 348.076 361.93 348.076 718.071 GPRESSURE: 48522000 479.092 -180.611 330.197 -110.837 768.248 288.95 272.092 153.804 758.404 PRESSAVG: 48522000 46.8136 4.10639 60.4891 4.10639 -23.8072 48.9027 60.4891 48.9027 -21.9714 GPRESSAVG: 48522000 46.5041 5.56124 61.8187 2.50587 -22.0561 47.1998 60.173 49.246 -22.1906 TIMING: 48522000 CPU: 64103.9, 0.0084861/step Wall: 64103.9, 0.0084861/step, 3.48402 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48522000 1863.5148 10277.5791 6890.8428 87.0693 -67806.1340 -640.4208 0.0000 0.0000 22087.2104 -27240.3385 312.1255 -49327.5489 -27059.9501 310.6905 654.8921 668.5815 310471.8070 0.3450 0.7525 PRESSURE: 48522500 -137.667 -155.464 -140.475 -155.464 584.33 15.1496 -140.475 15.1496 111.857 GPRESSURE: 48522500 -123.795 -115.171 -19.4165 -146.828 686.944 -46.0113 91.4747 111.472 122.683 PRESSAVG: 48522500 28.2504 47.5284 -83.9571 47.5284 -23.9487 22.6644 -83.9571 22.6644 3.51876 GPRESSAVG: 48522500 27.1511 47.0627 -87.5595 48.1276 -25.2009 22.6011 -82.7145 22.0503 3.06011 TIMING: 48522500 CPU: 64108.1, 0.00843286/step Wall: 64108.1, 0.00843286/step, 3.46099 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48522500 1839.2660 10378.7641 6912.2188 72.3588 -67625.1422 -726.6052 0.0000 0.0000 21859.9021 -27289.2376 308.9133 -49149.1397 -27119.3557 309.8401 186.1735 228.6109 311158.5263 2.6068 1.6701 PRESSURE: 48523000 523.984 338.114 -82.1904 338.114 199.524 111.174 -82.1904 111.174 -282.485 GPRESSURE: 48523000 399.679 281.505 -150.52 522.266 348.109 31.6805 -68.6572 198.975 -255.784 PRESSAVG: 48523000 74.2758 53.8869 -0.539386 53.8869 -29.3815 40.9222 -0.539386 40.9222 -4.12697 GPRESSAVG: 48523000 74.0889 54.5032 -1.6943 53.4129 -29.926 41.1064 -3.32879 39.6149 -5.21685 TIMING: 48523000 CPU: 64112.3, 0.0084337/step Wall: 64112.3, 0.0084337/step, 3.46016 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48523000 1914.5176 10277.8050 6876.0376 86.4630 -67846.0123 -544.5953 0.0000 0.0000 21776.9465 -27458.8378 307.7410 -49235.7843 -27296.3805 309.8723 147.0076 164.0014 310203.3856 13.5891 12.9820 PRESSURE: 48523500 343.599 199.312 -45.9516 199.312 253.311 181.6 -45.9516 181.6 -437.339 GPRESSURE: 48523500 278.615 346.4 183.87 383.028 395.755 201.416 -97.7997 -36.5786 -462.637 PRESSAVG: 48523500 39.4956 58.1344 -30.0779 58.1344 8.48693 -28.3376 -30.0779 -28.3376 13.9143 GPRESSAVG: 48523500 39.7793 60.5639 -28.2819 57.5264 6.90535 -28.7777 -28.1047 -25.9687 14.4736 TIMING: 48523500 CPU: 64116.6, 0.0085224/step Wall: 64116.6, 0.00852239/step, 3.49537 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48523500 1933.2376 10391.8491 6900.7734 85.5728 -67791.7336 -659.2298 0.0000 0.0000 21781.4086 -27358.1220 307.8041 -49139.5305 -27189.5324 309.3971 53.1901 70.5777 310648.3643 20.6323 20.3861 LDB: ============= START OF LOAD BALANCING ============== 64118.8 LDB: ============== END OF LOAD BALANCING =============== 64118.8 LDB: =============== DONE WITH MIGRATION ================ 64118.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64119.1 LDB: Largest compute 952 load 0.040447 is 13.6% of average load 0.297627 LDB: Average compute 0.010235 is 3.4% of average load 0.297627 LDB: TIME 64119.1 LOAD: AVG 0.297627 MAX 0.323685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64119.1 LOAD: AVG 0.297627 MAX 0.323685 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64119.1 LOAD: AVG 0.297627 MAX 0.313587 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64119.1 LDB: =============== DONE WITH MIGRATION ================ 64119.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48524000 -122.236 32.929 266.37 32.929 100.995 295.554 266.37 295.554 81.8279 GPRESSURE: 48524000 26.2939 61.0047 97.1157 -41.6828 -24.113 292.695 187.369 409.206 94.3249 PRESSAVG: 48524000 49.6969 11.7298 -8.37613 11.7298 -12.5919 60.3075 -8.37613 60.3075 23.2504 GPRESSAVG: 48524000 48.1588 9.58164 -9.39198 13.3445 -12.1091 59.7667 -10.6199 60.1746 23.8602 TIMING: 48524000 CPU: 64120.8, 0.00846189/step Wall: 64120.8, 0.00846189/step, 3.46937 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48524000 1875.9285 10460.6731 6901.5321 92.7284 -67817.1807 -600.5176 0.0000 0.0000 22109.1783 -26977.6579 312.4360 -49086.8362 -26800.3766 310.9302 20.1957 32.1686 310779.9852 20.1184 19.9700 PRESSURE: 48524500 -324.481 -233.913 28.9084 -233.913 -591.886 105.921 28.9084 105.921 -440.753 GPRESSURE: 48524500 -306.328 -215.461 -150.973 -131.731 -462.253 157.182 144.815 1.17338 -497.74 PRESSAVG: 48524500 29.5039 -9.22971 -37.3751 -9.22971 -3.79612 11.54 -37.3751 11.54 28.3702 GPRESSAVG: 48524500 30.3881 -7.31546 -39.2536 -8.57564 -3.7085 12.9707 -36.2858 10.6114 27.9646 TIMING: 48524500 CPU: 64125, 0.00840139/step Wall: 64125, 0.00840139/step, 3.4434 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48524500 1912.8128 10338.3338 6832.2629 78.4669 -67642.8995 -645.9275 0.0000 0.0000 22000.8313 -27126.1192 310.9049 -49126.9505 -26959.1592 310.6978 -452.3735 -422.1069 310686.9237 18.0260 18.2147 WRITING COORDINATES TO DCD FILE AT STEP 48525000 WRITING COORDINATES TO RESTART FILE AT STEP 48525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48525000 -1.88649 228.231 -106.819 228.231 261.888 -34.2941 -106.819 -34.2941 138.691 GPRESSURE: 48525000 124.412 246.136 -132.094 262.108 201.854 -174.557 -43.7789 -130.398 204.819 PRESSAVG: 48525000 43.0931 8.85146 -19.4032 8.85146 -34.9412 13.3698 -19.4032 13.3698 -3.56592 GPRESSAVG: 48525000 41.8649 8.08165 -20.1712 9.51355 -35.4286 13.9744 -19.4802 13.5476 -3.32562 TIMING: 48525000 CPU: 64129.2, 0.00845299/step Wall: 64129.2, 0.00845299/step, 3.46338 hours remaining, 3852.328125 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: 48525000 1842.9422 10339.1993 6858.7433 74.3478 -67801.0290 -643.0168 0.0000 0.0000 21927.1762 -27401.6370 309.8640 -49328.8132 -27235.1434 310.1023 132.8974 177.0285 311141.2615 1.5287 1.0369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48525000 LDB: ============= START OF LOAD BALANCING ============== 64132.3 LDB: ============== END OF LOAD BALANCING =============== 64132.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64132.3 LDB: ============= START OF LOAD BALANCING ============== 64132.6 LDB: Largest compute 754 load 0.039942 is 13.4% of average load 0.298112 LDB: Average compute 0.010222 is 3.4% of average load 0.298112 LDB: TIME 64132.6 LOAD: AVG 0.298112 MAX 0.320616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64132.6 LOAD: AVG 0.298112 MAX 0.320616 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64132.6 LOAD: AVG 0.298112 MAX 0.313952 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64132.7 LDB: =============== DONE WITH MIGRATION ================ 64132.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48525500 -193.671 -164.938 -266.372 -164.938 -342.988 405.455 -266.372 405.455 281.227 GPRESSURE: 48525500 -143.824 -255.227 -162.975 -269.078 -308.306 80.2917 -207.226 601.79 276.864 PRESSAVG: 48525500 44.8504 52.294 20.3889 52.294 -58.8254 18.3126 20.3889 18.3126 -18.6421 GPRESSAVG: 48525500 44.8127 51.7797 20.3629 52.5959 -56.7588 18.5941 18.3405 18.4684 -20.5167 TIMING: 48525500 CPU: 64133.5, 0.0084723/step Wall: 64133.5, 0.0084723/step, 3.47011 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48525500 1889.2481 10294.0486 6854.7503 84.0674 -67545.0595 -750.4142 0.0000 0.0000 21807.2379 -27366.1214 308.1691 -49173.3593 -27198.3546 309.0872 -85.1438 -58.4222 311785.9239 -10.8723 -10.8209 PRESSURE: 48526000 -61.255 -378.364 158.01 -378.364 -60.6102 112.973 158.01 112.973 462.391 GPRESSURE: 48526000 41.1526 -331.55 233.038 -158.822 39.8347 98.2761 118.297 122.564 377.173 PRESSAVG: 48526000 17.5559 -15.813 -38.0892 -15.813 -29.8602 41.4665 -38.0892 41.4665 1.1447 GPRESSAVG: 48526000 17.2155 -14.4799 -37.6368 -13.7502 -28.4526 41.5452 -36.177 41.8384 2.64746 TIMING: 48526000 CPU: 64137.6, 0.00836313/step Wall: 64137.6, 0.00836313/step, 3.42424 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48526000 1868.4787 10265.7850 6871.6649 87.2004 -67863.9905 -535.3364 0.0000 0.0000 21891.8830 -27414.3149 309.3653 -49306.1978 -27241.3953 309.5161 113.5087 152.7200 310136.3428 -3.7199 -2.8632 PRESSURE: 48526500 106.164 286.28 85.8934 286.28 430.336 -155.138 85.8934 -155.138 482.335 GPRESSURE: 48526500 215.11 241.728 -6.08414 212.887 382.344 6.60602 -0.75024 -47.4529 468.701 PRESSAVG: 48526500 -5.51261 -6.17012 22.2935 -6.17012 3.9812 7.11088 22.2935 7.11088 37.414 GPRESSAVG: 48526500 -5.07756 -4.52361 22.7385 -6.91398 3.3428 8.66297 20.3782 7.21612 36.5102 TIMING: 48526500 CPU: 64141.8, 0.0084096/step Wall: 64141.8, 0.0084096/step, 3.4421 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48526500 1885.6765 10254.3332 6881.2219 79.5827 -67761.1751 -505.2525 0.0000 0.0000 21866.9896 -27298.6238 309.0135 -49165.6134 -27137.2502 310.1259 339.6118 355.3849 311111.5790 11.9609 11.5918 LDB: ============= START OF LOAD BALANCING ============== 64145.7 LDB: ============== END OF LOAD BALANCING =============== 64145.7 LDB: =============== DONE WITH MIGRATION ================ 64145.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64146.1 LDB: Largest compute 952 load 0.041353 is 13.9% of average load 0.297465 LDB: Average compute 0.010236 is 3.4% of average load 0.297465 LDB: TIME 64146.1 LOAD: AVG 0.297465 MAX 0.321362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64146.1 LOAD: AVG 0.297465 MAX 0.321362 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64146.1 LOAD: AVG 0.297465 MAX 0.31375 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64146.1 LDB: =============== DONE WITH MIGRATION ================ 64146.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48527000 87.8502 76.0709 293.838 76.0709 -12.2614 11.0476 293.838 11.0476 17.083 GPRESSURE: 48527000 -86.7865 147.903 204.799 20.7404 51.8405 -107.514 246.355 148.906 161.244 PRESSAVG: 48527000 29.3251 54.0088 28.6094 54.0088 -27.0814 19.0807 28.6094 19.0807 -23.4163 GPRESSAVG: 48527000 28.5341 55.1314 26.7216 54.0601 -27.1498 20.7489 29.4246 18.4372 -23.9298 TIMING: 48527000 CPU: 64146.1, 0.00848764/step Wall: 64146.1, 0.00848764/step, 3.47286 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48527000 1844.8990 10351.5914 6870.6130 99.7767 -67838.7566 -657.5425 0.0000 0.0000 21857.1161 -27472.3027 308.8739 -49329.4189 -27303.7596 310.3486 30.8906 42.0993 309383.5572 -7.0575 -7.5152 PRESSURE: 48527500 -3.6692 -189.612 -91.4108 -189.612 -83.9828 93.0904 -91.4108 93.0904 -409.039 GPRESSURE: 48527500 168.95 -162.5 -168.499 83.5571 -197.129 192.348 -41.5218 59.715 -431.179 PRESSAVG: 48527500 19.5558 -54.5953 46.6648 -54.5953 5.34917 16.1247 46.6648 16.1247 21.591 GPRESSAVG: 48527500 21.7229 -57.5066 47.1242 -54.8004 5.10488 15.1337 47.0996 17.3885 20.8633 TIMING: 48527500 CPU: 64150.3, 0.00852078/step Wall: 64150.3, 0.00852078/step, 3.48524 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48527500 1800.3290 10302.1615 6854.4827 92.5018 -67495.2591 -706.8083 0.0000 0.0000 21716.2387 -27436.3536 306.8831 -49152.5923 -27261.0454 308.6446 -165.5637 -153.1195 311355.5739 15.4987 15.8970 PRESSURE: 48528000 -89.8908 -125.554 -234.225 -125.554 -242.381 221.952 -234.225 221.952 235.079 GPRESSURE: 48528000 -45.8214 -69.1856 -124.283 -74.3418 -218.911 272.294 -165.671 78.711 222.597 PRESSAVG: 48528000 27.8777 35.7162 -32.9553 35.7162 24.1561 10.9764 -32.9553 10.9764 -17.2043 GPRESSAVG: 48528000 27.5087 37.3018 -31.4728 34.886 23.5317 8.51645 -34.4722 11.0169 -15.7357 TIMING: 48528000 CPU: 64154.6, 0.00847495/step Wall: 64154.6, 0.00847495/step, 3.46531 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48528000 1848.7710 10314.5146 6857.2396 86.1453 -67630.5876 -781.7489 0.0000 0.0000 21822.0746 -27483.5915 308.3788 -49305.6661 -27314.8088 309.5335 -32.3974 -14.0449 309689.4559 11.6098 11.7683 LDB: ============= START OF LOAD BALANCING ============== 64159.4 LDB: ============== END OF LOAD BALANCING =============== 64159.4 LDB: =============== DONE WITH MIGRATION ================ 64159.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64159.7 LDB: Largest compute 137 load 0.040440 is 13.5% of average load 0.298571 LDB: Average compute 0.010276 is 3.4% of average load 0.298571 LDB: TIME 64159.7 LOAD: AVG 0.298571 MAX 0.32774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64159.7 LOAD: AVG 0.298571 MAX 0.32774 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64159.7 LOAD: AVG 0.298571 MAX 0.314871 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64159.7 LDB: =============== DONE WITH MIGRATION ================ 64159.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48528500 -644.197 -38.8804 -350.653 -38.8804 -217.885 -189.021 -350.653 -189.021 88.8382 GPRESSURE: 48528500 -603.789 89.9163 -20.9778 -51.4634 -78.4074 -218.347 -308.008 -0.169099 -30.2148 PRESSAVG: 48528500 21.5006 65.4044 44.21 65.4044 -15.0589 -11.3864 44.21 -11.3864 -20.2217 GPRESSAVG: 48528500 21.1868 65.2269 40.499 64.8096 -14.3814 -11.6357 44.0429 -9.88991 -22.8652 TIMING: 48528500 CPU: 64158.8, 0.0084885/step Wall: 64158.8, 0.0084885/step, 3.46967 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48528500 1882.4727 10339.3623 6859.8029 75.1761 -67950.3731 -679.5678 0.0000 0.0000 22030.9968 -27442.1302 311.3311 -49473.1270 -27264.0624 309.4070 -257.7481 -237.4705 309443.6921 -4.5934 -5.3533 PRESSURE: 48529000 104.762 216.178 49.3147 216.178 -343.42 68.2815 49.3147 68.2815 -55.6807 GPRESSURE: 48529000 43.905 -94.0407 150.154 366.779 -247.101 204.263 -96.3219 81.3726 -80.8917 PRESSAVG: 48529000 -19.2531 11.8421 57.5584 11.8421 -29.5407 45.7414 57.5584 45.7414 -21.5662 GPRESSAVG: 48529000 -19.6707 11.0215 57.4337 11.8811 -30.9026 45.6876 58.6985 47.7402 -20.6068 TIMING: 48529000 CPU: 64163.1, 0.00849298/step Wall: 64163.1, 0.00849298/step, 3.47032 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48529000 1838.0809 10243.6128 6888.5687 89.1086 -67493.2999 -834.3729 0.0000 0.0000 21928.3739 -27339.9279 309.8809 -49268.3017 -27170.1955 310.3188 -98.1127 -94.6961 310818.9492 -23.4533 -23.7267 PRESSURE: 48529500 557.887 170.491 -129.764 170.491 85.0628 -80.5696 -129.764 -80.5696 333.482 GPRESSURE: 48529500 595.423 196.657 -181.613 236.516 84.9009 157.051 -216.14 -271.118 376.212 PRESSAVG: 48529500 6.20659 23.1402 0.407038 23.1402 -7.92698 32.8861 0.407038 32.8861 -11.0841 GPRESSAVG: 48529500 6.10901 24.3453 0.167274 21.4723 -7.84164 34.8582 0.359787 33.4399 -11.2932 TIMING: 48529500 CPU: 64167.4, 0.00862262/step Wall: 64167.4, 0.00862262/step, 3.5221 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48529500 1878.1415 10376.3463 6857.1005 76.8430 -67598.8950 -771.5131 0.0000 0.0000 21948.2564 -27233.7204 310.1619 -49181.9768 -27063.8847 309.2482 325.4771 352.1788 312456.0086 -4.2682 -4.3419 LDB: ============= START OF LOAD BALANCING ============== 64173.1 LDB: ============== END OF LOAD BALANCING =============== 64173.1 LDB: =============== DONE WITH MIGRATION ================ 64173.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64173.4 LDB: Largest compute 952 load 0.039828 is 13.4% of average load 0.296572 LDB: Average compute 0.010220 is 3.4% of average load 0.296572 LDB: TIME 64173.4 LOAD: AVG 0.296572 MAX 0.328635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64173.5 LOAD: AVG 0.296572 MAX 0.328635 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64173.5 LOAD: AVG 0.296572 MAX 0.312441 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64173.5 LDB: =============== DONE WITH MIGRATION ================ 64173.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48530000 WRITING COORDINATES TO RESTART FILE AT STEP 48530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48530000 244.146 333.521 -245.047 333.521 38.2122 -238.245 -245.047 -238.245 -749.892 GPRESSURE: 48530000 109.965 128.521 -317.587 102.644 99.5827 -9.00843 -196.165 -232.999 -592.719 PRESSAVG: 48530000 0.94088 18.4942 -86.6525 18.4942 13.11 37.6666 -86.6525 37.6666 -13.8189 GPRESSAVG: 48530000 2.61754 15.233 -87.7705 21.0104 12.9876 36.5498 -86.7001 36.8916 -13.2001 TIMING: 48530000 CPU: 64171.7, 0.00870801/step Wall: 64171.7, 0.00870801/step, 3.55577 hours remaining, 3852.328125 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: 48530000 1906.6990 10406.1179 6796.3021 89.5102 -67637.3514 -795.5593 0.0000 0.0000 22018.4406 -27215.8409 311.1537 -49234.2814 -27045.8118 310.7542 -155.8443 -127.7238 310352.2688 0.0773 0.8017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48530000 PRESSURE: 48530500 159.205 -66.0541 243.207 -66.0541 102.708 -12.4206 243.207 -12.4206 195.845 GPRESSURE: 48530500 245.452 -112.405 114.15 -55.127 102.13 -59.7254 293.079 -135.562 108.609 PRESSAVG: 48530500 29.1468 24.8008 -76.601 24.8008 41.4596 -24.852 -76.601 -24.852 26.1936 GPRESSAVG: 48530500 28.8113 26.4481 -76.9868 23.5783 39.6842 -27.3037 -75.0425 -25.1247 25.6843 TIMING: 48530500 CPU: 64175.9, 0.00839531/step Wall: 64175.9, 0.00839531/step, 3.42692 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48530500 1837.5752 10350.4517 6853.9426 95.6037 -67803.8881 -527.3584 0.0000 0.0000 21948.6650 -27245.0084 310.1677 -49193.6734 -27070.5663 310.5935 152.5861 152.0639 311975.0168 32.2667 31.3933 PRESSURE: 48531000 -214.232 145.445 95.515 145.445 269.068 68.3637 95.515 68.3637 172.402 GPRESSURE: 48531000 -207.822 207.792 43.1794 283.947 253.153 -33.2588 138.883 98.1502 197.562 PRESSAVG: 48531000 3.20351 -21.9493 -31.2971 -21.9493 -28.1106 19.5954 -31.2971 19.5954 -23.4148 GPRESSAVG: 48531000 4.61961 -22.3548 -31.2197 -21.7346 -27.6552 19.2875 -29.4466 18.0067 -24.7522 TIMING: 48531000 CPU: 64180.2, 0.00842896/step Wall: 64180.2, 0.00842896/step, 3.43948 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48531000 1851.4841 10511.7163 6882.6457 75.4556 -67697.3484 -848.1863 0.0000 0.0000 21944.4445 -27279.7886 310.1080 -49224.2330 -27109.7255 310.6360 75.7458 80.9641 310337.6833 -16.1073 -15.9293 PRESSURE: 48531500 -184.581 -340.373 -188.212 -340.373 -224.849 49.3763 -188.212 49.3763 218.732 GPRESSURE: 48531500 -85.7071 -438.203 -64.635 -327.051 -201.522 82.9478 -204.457 3.03131 130.333 PRESSAVG: 48531500 16.8117 -24.2865 7.94617 -24.2865 -63.3206 8.97825 7.94617 8.97825 2.62815 GPRESSAVG: 48531500 15.0018 -25.3199 7.08899 -23.3805 -62.9145 9.20707 8.89776 8.53569 2.42505 TIMING: 48531500 CPU: 64184.4, 0.00845663/step Wall: 64184.4, 0.00845663/step, 3.4496 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48531500 1906.9440 10341.3117 6884.9479 75.9423 -68116.9094 -401.3298 0.0000 0.0000 21994.3385 -27314.7548 310.8131 -49309.0933 -27141.5033 309.1369 -63.5660 -52.2988 310819.8346 -14.6269 -15.1625 LDB: ============= START OF LOAD BALANCING ============== 64186.6 LDB: ============== END OF LOAD BALANCING =============== 64186.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64186.6 LDB: ============= START OF LOAD BALANCING ============== 64187 LDB: Largest compute 94 load 0.042100 is 14.2% of average load 0.296765 LDB: Average compute 0.010201 is 3.4% of average load 0.296765 LDB: TIME 64187 LOAD: AVG 0.296765 MAX 0.320345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64187 LOAD: AVG 0.296765 MAX 0.320345 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64187 LOAD: AVG 0.296765 MAX 0.31271 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64187 LDB: =============== DONE WITH MIGRATION ================ 64187 Info: useSync: 1 useProxySync: 0 PRESSURE: 48532000 12.3685 236.697 -312.814 236.697 -362.762 115.712 -312.814 115.712 206.12 GPRESSURE: 48532000 54.1296 357.064 -402.298 337.846 -217.67 45.4733 -307.153 3.16691 34.5053 PRESSAVG: 48532000 -24.2026 -1.58153 5.51333 -1.58153 25.9389 -22.3928 5.51333 -22.3928 47.2402 GPRESSAVG: 48532000 -26.1089 1.40449 6.09082 -2.79386 27.7639 -25.818 6.35671 -18.1518 46.0288 TIMING: 48532000 CPU: 64188.6, 0.00841897/step Wall: 64188.6, 0.00841897/step, 3.43307 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48532000 1881.0559 10284.6687 6811.5705 71.7072 -68173.5418 -402.7382 0.0000 0.0000 21743.3429 -27783.9348 307.2662 -49527.2777 -27617.6444 307.9153 -48.0911 -43.0118 310789.2971 16.3255 15.8946 PRESSURE: 48532500 142.914 387.059 -23.7215 387.059 -1230.39 -245.105 -23.7215 -245.105 -356.099 GPRESSURE: 48532500 45.9132 300.325 -17.0977 372.904 -1182.78 -266.273 34.9184 -13.8407 -207.801 PRESSAVG: 48532500 77.6522 -3.70724 -59.8241 -3.70724 -82.1669 -30.8147 -59.8241 -30.8147 10.6087 GPRESSAVG: 48532500 77.3586 -3.86753 -58.845 -2.76906 -81.2134 -28.7586 -59.9065 -33.4194 8.87594 TIMING: 48532500 CPU: 64192.8, 0.00838939/step Wall: 64192.8, 0.00838939/step, 3.41984 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48532500 1844.7020 10228.3715 6879.3348 83.6153 -67909.9228 -688.6821 0.0000 0.0000 21521.2258 -28041.3556 304.1273 -49562.5814 -27872.2083 305.8972 -481.1903 -448.2228 310992.2907 2.0313 1.6737 PRESSURE: 48533000 917.109 427.003 51.4319 427.003 302.933 153.845 51.4319 153.845 200.81 GPRESSURE: 48533000 755.128 523.634 281.149 315.881 400.606 131.783 15.5666 -28.2077 305.804 PRESSAVG: 48533000 -12.4147 29.8042 24.6761 29.8042 -73.3113 -31.2799 24.6761 -31.2799 -9.71635 GPRESSAVG: 48533000 -11.993 31.9412 24.0416 32.0818 -73.8305 -30.7758 24.2276 -31.2644 -9.75755 TIMING: 48533000 CPU: 64197, 0.00836938/step Wall: 64197, 0.00836938/step, 3.41052 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48533000 1837.3094 10261.5942 6874.9289 85.0778 -67972.0042 -517.6450 0.0000 0.0000 21731.1616 -27699.5772 307.0940 -49430.7388 -27526.4706 307.4254 473.6172 487.1796 311065.2313 -31.8141 -31.8603 LDB: ============= START OF LOAD BALANCING ============== 64200 LDB: ============== END OF LOAD BALANCING =============== 64200 LDB: =============== DONE WITH MIGRATION ================ 64200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64200.4 LDB: Largest compute 3258 load 0.037783 is 12.7% of average load 0.297427 LDB: Average compute 0.010224 is 3.4% of average load 0.297427 LDB: TIME 64200.4 LOAD: AVG 0.297427 MAX 0.320384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64200.4 LOAD: AVG 0.297427 MAX 0.320384 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64200.4 LOAD: AVG 0.297427 MAX 0.313521 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64200.4 LDB: =============== DONE WITH MIGRATION ================ 64200.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48533500 -134.515 124.863 233.513 124.863 -846.852 131.028 233.513 131.028 -166.714 GPRESSURE: 48533500 -70.7043 -84.1099 475.391 151.907 -740 205.508 340.313 -184.261 -239.925 PRESSAVG: 48533500 9.74583 47.1542 38.1151 47.1542 -6.32764 -83.5532 38.1151 -83.5532 -16.4514 GPRESSAVG: 48533500 10.814 48.2193 38.0655 45.7243 -6.54657 -83.5709 38.2538 -84.4895 -17.3889 TIMING: 48533500 CPU: 64201.2, 0.00841819/step Wall: 64201.2, 0.00841819/step, 3.42924 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48533500 1845.4643 10327.9298 6867.4999 73.6094 -67893.2915 -806.6077 0.0000 0.0000 22011.9637 -27573.4322 311.0622 -49585.3958 -27398.2959 308.3793 -382.6935 -350.2097 309631.5749 -4.3444 -4.3738 PRESSURE: 48534000 193.769 -127.236 63.801 -127.236 424.526 207.142 63.801 207.142 329.381 GPRESSURE: 48534000 316.121 -76.1753 137.176 -23.9492 346.794 51.2334 77.6652 186.345 302.765 PRESSAVG: 48534000 -15.3685 -18.7564 -19.0953 -18.7564 -3.70483 -40.9817 -19.0953 -40.9817 4.87041 GPRESSAVG: 48534000 -14.1945 -18.9973 -17.6879 -19.7183 -3.6369 -41.9966 -19.4602 -40.4773 3.40792 TIMING: 48534000 CPU: 64205.4, 0.00840417/step Wall: 64205.4, 0.00840417/step, 3.42237 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48534000 1874.9468 10398.0172 6841.0299 84.7617 -67789.3604 -707.1938 0.0000 0.0000 21774.0846 -27523.7139 307.7006 -49297.7985 -27354.5396 309.7142 315.8919 321.8933 311805.8708 -4.7343 -4.8078 PRESSURE: 48534500 -350.646 -173.714 168.377 -173.714 142.937 186.85 168.377 186.85 99.3336 GPRESSURE: 48534500 -378.726 -33.8468 23.6097 -308.955 284.838 260.236 146.781 144.322 39.3947 PRESSAVG: 48534500 -12.2239 -11.5682 -12.6393 -11.5682 17.4063 29.7878 -12.6393 29.7878 18.8402 GPRESSAVG: 48534500 -13.5923 -13.6585 -12.8624 -11.0401 18.0937 30.9354 -11.1518 30.3973 19.0538 TIMING: 48534500 CPU: 64209.6, 0.00850579/step Wall: 64209.6, 0.00850579/step, 3.46257 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48534500 1903.7482 10318.8068 6814.5255 79.1231 -67965.9894 -613.0742 0.0000 0.0000 21872.1434 -27590.7166 309.0863 -49462.8599 -27418.9272 309.1978 -36.1251 -18.1644 311543.2755 8.0075 7.8517 LDB: ============= START OF LOAD BALANCING ============== 64213.6 LDB: ============== END OF LOAD BALANCING =============== 64213.6 LDB: =============== DONE WITH MIGRATION ================ 64213.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64213.9 LDB: Largest compute 952 load 0.037623 is 12.7% of average load 0.297074 LDB: Average compute 0.010221 is 3.4% of average load 0.297074 LDB: TIME 64213.9 LOAD: AVG 0.297074 MAX 0.320703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64213.9 LOAD: AVG 0.297074 MAX 0.320703 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64213.9 LOAD: AVG 0.297074 MAX 0.312652 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64213.9 LDB: =============== DONE WITH MIGRATION ================ 64213.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48535000 WRITING COORDINATES TO RESTART FILE AT STEP 48535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48535000 391.223 506.82 167.301 506.82 401.148 -250.964 167.301 -250.964 -543.436 GPRESSURE: 48535000 449.082 247.663 144.121 232.75 420.626 -219.601 175.736 -302.542 -641.064 PRESSAVG: 48535000 -44.7183 -0.152417 42.337 -0.152417 -27.4111 -0.540498 42.337 -0.540498 -45.8915 GPRESSAVG: 48535000 -44.785 1.57196 40.9157 -0.265666 -26.5652 -3.2883 43.2501 -0.0689086 -46.5491 TIMING: 48535000 CPU: 64213.9, 0.0084686/step Wall: 64213.9, 0.0084686/step, 3.44625 hours remaining, 3852.328125 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: 48535000 1882.4054 10339.1213 6836.3853 74.9264 -68117.2714 -301.4388 0.0000 0.0000 21936.4058 -27349.4660 309.9944 -49285.8718 -27177.8235 309.2757 82.9782 76.2147 311513.0383 -39.3403 -39.2998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48535000 PRESSURE: 48535500 -53.9798 -83.7028 -48.4341 -83.7028 -498.348 -44.2224 -48.4341 -44.2224 -274.704 GPRESSURE: 48535500 -39.2799 -163.692 -53.1715 -76.8134 -428.728 -19.2598 83.9794 -76.1343 -241.678 PRESSAVG: 48535500 -80.2979 -12.8523 -60.3258 -12.8523 48.2379 61.174 -60.3258 61.174 25.1091 GPRESSAVG: 48535500 -80.3992 -12.1107 -62.0492 -12.848 46.6419 60.5946 -59.2136 60.1839 24.5278 TIMING: 48535500 CPU: 64218.1, 0.00836424/step Wall: 64218.1, 0.00836424/step, 3.40262 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48535500 1870.2020 10421.4761 6810.1825 88.3369 -67523.9258 -742.6203 0.0000 0.0000 21988.1543 -27088.1943 310.7257 -49076.3485 -26921.9695 309.7597 -275.6773 -236.5623 310520.7124 -2.3170 -3.0765 PRESSURE: 48536000 -127.235 366.734 396.767 366.734 -192.684 208.722 396.767 208.722 -537.797 GPRESSURE: 48536000 -140.418 216.758 406.48 201.11 -154.592 127.687 345.286 288.789 -506.597 PRESSAVG: 48536000 12.4991 9.46586 26.4753 9.46586 -47.5745 2.57443 26.4753 2.57443 -16.9588 GPRESSAVG: 48536000 11.9363 5.7081 29.1454 8.82066 -48.006 3.0086 26.3858 6.16469 -16.2094 TIMING: 48536000 CPU: 64222.2, 0.00838854/step Wall: 64222.2, 0.00838854/step, 3.41134 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48536000 1851.4156 10283.7502 6861.6176 72.8927 -67630.5121 -671.4186 0.0000 0.0000 22061.9340 -27170.3207 311.7683 -49232.2546 -26998.1681 310.0704 -285.9050 -267.2023 310367.5217 -17.3447 -17.4264 LDB: ============= START OF LOAD BALANCING ============== 64227 LDB: ============== END OF LOAD BALANCING =============== 64227 LDB: =============== DONE WITH MIGRATION ================ 64227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64227.3 LDB: Largest compute 754 load 0.038903 is 13.0% of average load 0.298136 LDB: Average compute 0.010247 is 3.4% of average load 0.298136 LDB: TIME 64227.3 LOAD: AVG 0.298136 MAX 0.33016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64227.3 LOAD: AVG 0.298136 MAX 0.33016 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64227.3 LOAD: AVG 0.298136 MAX 0.313628 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64227.3 LDB: =============== DONE WITH MIGRATION ================ 64227.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48536500 21.5157 109.579 -305.1 109.579 186.36 -403.814 -305.1 -403.814 -6.33695 GPRESSURE: 48536500 286.01 217.384 -246.97 -48.0123 33.8691 -395.045 -281.487 -432.966 -62.6973 PRESSAVG: 48536500 -7.71506 34.5949 -20.3476 34.5949 52.2351 31.3702 -20.3476 31.3702 5.97272 GPRESSAVG: 48536500 -8.37515 35.7803 -17.6297 35.3879 51.2996 29.6699 -20.4015 32.3757 3.10629 TIMING: 48536500 CPU: 64226.4, 0.00838737/step Wall: 64226.4, 0.00838737/step, 3.4097 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48536500 1915.4480 10460.6984 6857.3868 88.7148 -67630.1547 -686.2605 0.0000 0.0000 21995.2689 -26998.8982 310.8263 -48994.1672 -26829.2386 311.6298 67.1797 85.7273 310514.3475 16.8309 15.3436 PRESSURE: 48537000 -142.246 -244.277 -17.3311 -244.277 -185.367 -450.551 -17.3311 -450.551 -183.756 GPRESSURE: 48537000 -149.736 -9.92875 18.5951 -301.475 -344 -497.082 42.9167 -476.591 52.1779 PRESSAVG: 48537000 -15.0961 -3.027 -34.809 -3.027 54.0721 -108.016 -34.809 -108.016 5.77679 GPRESSAVG: 48537000 -15.5716 -3.39492 -36.4072 -5.94608 55.9603 -107.244 -32.3496 -109.155 5.95336 TIMING: 48537000 CPU: 64230.6, 0.00837543/step Wall: 64230.6, 0.00837543/step, 3.40368 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48537000 1888.1579 10353.5982 6899.9897 83.9992 -67640.4232 -551.1271 0.0000 0.0000 21916.6294 -27049.1760 309.7150 -48965.8054 -26871.5969 310.9944 -170.4565 -147.1861 312204.4934 14.9176 15.4474 PRESSURE: 48537500 -309.785 -77.1762 -152.992 -77.1762 -633.204 -327.318 -152.992 -327.318 48.964 GPRESSURE: 48537500 -250.937 -280.388 12.9729 -179.05 -528.688 -246.884 -12.7193 -165.449 -44.1696 PRESSAVG: 48537500 21.9633 22.0646 35.4541 22.0646 -11.4396 -14.5627 35.4541 -14.5627 -24.7662 GPRESSAVG: 48537500 21.9473 22.5756 35.4124 23.9924 -12.4855 -13.2426 35.0297 -15.765 -25.0245 TIMING: 48537500 CPU: 64234.8, 0.00841131/step Wall: 64234.8, 0.00841131/step, 3.41709 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48537500 1869.1778 10369.5948 6859.7024 78.7212 -67363.0276 -657.6495 0.0000 0.0000 22013.3307 -26830.1502 311.0815 -48843.4809 -26656.2820 311.5176 -298.0082 -274.5982 313625.3027 -4.7475 -5.1876 LDB: ============= START OF LOAD BALANCING ============== 64240.4 LDB: ============== END OF LOAD BALANCING =============== 64240.4 LDB: =============== DONE WITH MIGRATION ================ 64240.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64240.8 LDB: Largest compute 754 load 0.040189 is 13.5% of average load 0.297733 LDB: Average compute 0.010217 is 3.4% of average load 0.297733 LDB: TIME 64240.8 LOAD: AVG 0.297733 MAX 0.318699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64240.8 LOAD: AVG 0.297733 MAX 0.318699 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64240.8 LOAD: AVG 0.297733 MAX 0.313776 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64240.8 LDB: =============== DONE WITH MIGRATION ================ 64240.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48538000 322.88 209.713 338.089 209.713 552.456 -28.4602 338.089 -28.4602 -110.354 GPRESSURE: 48538000 384.904 220.897 214.556 73.8019 750.171 9.56093 250.894 138.077 -290.219 PRESSAVG: 48538000 6.38845 35.2045 59.0741 35.2045 -8.54054 -36.1501 59.0741 -36.1501 2.40735 GPRESSAVG: 48538000 6.43109 37.4022 60.6467 36.1919 -9.02986 -35.3101 58.8703 -35.4091 3.02474 TIMING: 48538000 CPU: 64239.1, 0.00845728/step Wall: 64239.1, 0.00845728/step, 3.4346 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48538000 1835.1367 10300.2746 6859.1278 77.5505 -67691.8829 -508.3200 0.0000 0.0000 22097.8393 -27030.2740 312.2757 -49128.1133 -26857.4975 311.8835 254.9940 281.6187 311226.5194 0.0851 0.1420 PRESSURE: 48538500 437.268 360.343 12.043 360.343 -212.191 -538.48 12.043 -538.48 -168.999 GPRESSURE: 48538500 302.031 183.72 -70.3551 485.19 31.03 -558.75 -81.7736 -534.213 -141.604 PRESSAVG: 48538500 -14.222 -40.1262 67.3272 -40.1262 -27.1859 -37.2983 67.3272 -37.2983 -0.0900749 GPRESSAVG: 48538500 -15.6261 -41.2661 66.8989 -38.3239 -25.8376 -37.4854 67.3364 -37.5314 -0.863365 TIMING: 48538500 CPU: 64243.3, 0.00841941/step Wall: 64243.3, 0.00841941/step, 3.41805 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48538500 1877.3367 10360.1667 6865.1592 91.9814 -67884.7439 -494.1525 0.0000 0.0000 21953.5260 -27230.7263 310.2364 -49184.2523 -27047.0261 311.1145 18.6930 63.8189 310914.7485 -13.8327 -14.1090 PRESSURE: 48539000 -451.957 423.893 -293.587 423.893 -555.035 -67.129 -293.587 -67.129 -347.537 GPRESSURE: 48539000 -490.164 295.509 -248.202 357.307 -495.61 -15.7891 -169.367 -81.6583 -366.585 PRESSAVG: 48539000 -31.1928 18.3526 86.0309 18.3526 9.84005 -39.4299 86.0309 -39.4299 4.56064 GPRESSAVG: 48539000 -30.5608 18.5773 85.1259 17.0079 9.99816 -38.1707 87.3505 -40.3071 5.40266 TIMING: 48539000 CPU: 64247.5, 0.00852545/step Wall: 64247.5, 0.00852545/step, 3.45991 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48539000 1895.8655 10372.2762 6827.4567 78.5286 -67731.8158 -717.5307 0.0000 0.0000 22023.2921 -27251.9275 311.2223 -49275.2195 -27071.6189 309.9332 -451.5093 -450.7864 311321.1379 -5.5974 -5.0533 PRESSURE: 48539500 766.008 178.029 -51.7102 178.029 -258.808 -197.137 -51.7102 -197.137 200.807 GPRESSURE: 48539500 761.472 -77.7402 -31.0599 34.3483 -250.329 -398.012 -38.4645 -237.271 320.687 PRESSAVG: 48539500 -36.032 14.661 31.1098 14.661 27.1415 -55.3817 31.1098 -55.3817 -15.2636 GPRESSAVG: 48539500 -34.1949 15.5891 32.9942 13.898 28.5156 -53.9607 30.2112 -54.9438 -16.7512 TIMING: 48539500 CPU: 64251.8, 0.00846128/step Wall: 64251.8, 0.00846128/step, 3.4327 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48539500 1885.2039 10506.7129 6820.2319 74.6141 -67570.5355 -679.6727 0.0000 0.0000 21694.0067 -27269.4386 306.5690 -48963.4453 -27106.0890 310.1316 236.0022 277.2767 311040.1181 -8.0513 -7.4768 LDB: ============= START OF LOAD BALANCING ============== 64254 LDB: ============== END OF LOAD BALANCING =============== 64254 LDB: =============== DONE WITH MIGRATION ================ 64254 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64254.3 LDB: Largest compute 2960 load 0.039367 is 13.2% of average load 0.297825 LDB: Average compute 0.010244 is 3.4% of average load 0.297825 LDB: TIME 64254.3 LOAD: AVG 0.297825 MAX 0.32227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64254.3 LOAD: AVG 0.297825 MAX 0.32227 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64254.3 LOAD: AVG 0.297825 MAX 0.313978 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64254.3 LDB: =============== DONE WITH MIGRATION ================ 64254.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48540000 WRITING COORDINATES TO RESTART FILE AT STEP 48540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48540000 -160.528 26.8315 183.818 26.8315 -151.511 -181.437 183.818 -181.437 -629.275 GPRESSURE: 48540000 -160.677 -225.103 346.082 -10.6571 -50.3837 -46.8873 270.759 -239.513 -607.578 PRESSAVG: 48540000 -8.5057 -36.7601 70.1104 -36.7601 -0.436844 -107.551 70.1104 -107.551 -18.3413 GPRESSAVG: 48540000 -8.85853 -39.9383 70.1155 -36.5198 -1.11617 -107.601 69.1204 -108.503 -17.7582 TIMING: 48540000 CPU: 64256, 0.00845971/step Wall: 64256, 0.00845971/step, 3.43088 hours remaining, 3852.328125 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: 48540000 1889.1425 10350.8603 6911.0201 75.4266 -67738.0486 -564.8727 0.0000 0.0000 21799.0673 -27277.4044 308.0536 -49076.4717 -27097.9839 309.7567 -313.7712 -272.8797 311142.1172 -9.0946 -9.2443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48540000 PRESSURE: 48540500 875.136 -219.264 -197.084 -219.264 214.844 15.7151 -197.084 15.7151 -215.003 GPRESSURE: 48540500 730.205 -296.82 -87.3215 -6.19843 440.498 153.574 -251.559 129.939 -263.547 PRESSAVG: 48540500 -92.9162 -30.4005 34.7002 -30.4005 22.6939 33.9854 34.7002 33.9854 41.3793 GPRESSAVG: 48540500 -94.7776 -30.6729 34.4016 -29.3377 22.7273 32.742 35.7521 33.7048 42.6303 TIMING: 48540500 CPU: 64260.2, 0.00843994/step Wall: 64260.2, 0.00843994/step, 3.42169 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48540500 1858.0588 10425.8660 6867.1021 84.8547 -67927.0109 -562.5778 0.0000 0.0000 21890.6329 -27363.0742 309.3476 -49253.7071 -27192.6048 309.3908 291.6589 302.3850 310608.9510 -9.6144 -9.8067 PRESSURE: 48541000 253.869 187.611 172.368 187.611 -247.727 -300.169 172.368 -300.169 359.147 GPRESSURE: 48541000 249.986 395.435 -28.2324 135.408 -136.983 -183.582 129.082 -361.979 284.258 PRESSAVG: 48541000 73.9744 -34.3174 -58.6393 -34.3174 -17.5154 -53.8395 -58.6393 -53.8395 13.8702 GPRESSAVG: 48541000 76.431 -33.5109 -59.7361 -34.0039 -16.8964 -54.0475 -58.9448 -53.3529 12.3218 TIMING: 48541000 CPU: 64264.4, 0.00842535/step Wall: 64264.4, 0.00842535/step, 3.41461 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48541000 1889.4129 10404.8592 6811.7902 74.8122 -68123.1343 -531.8845 0.0000 0.0000 21903.0948 -27571.0495 309.5237 -49474.1443 -27408.7001 308.9384 121.7630 132.4205 310850.5870 23.4430 23.9521 LDB: ============= START OF LOAD BALANCING ============== 64267.5 LDB: ============== END OF LOAD BALANCING =============== 64267.5 LDB: =============== DONE WITH MIGRATION ================ 64267.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64267.8 LDB: Largest compute 144 load 0.045285 is 15.2% of average load 0.297380 LDB: Average compute 0.010198 is 3.4% of average load 0.297380 LDB: TIME 64267.8 LOAD: AVG 0.29738 MAX 0.31891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64267.9 LOAD: AVG 0.29738 MAX 0.31891 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64267.9 LOAD: AVG 0.29738 MAX 0.313322 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64267.9 LDB: =============== DONE WITH MIGRATION ================ 64267.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48541500 598.394 -1.16424 50.0734 -1.16424 420.951 269.225 50.0734 269.225 460.97 GPRESSURE: 48541500 622.038 -56.4121 107.032 144.504 373.263 305.377 101.981 207.005 496.495 PRESSAVG: 48541500 -59.8868 13.9575 10.5307 13.9575 23.0148 -0.161211 10.5307 -0.161211 8.5229 GPRESSAVG: 48541500 -59.2416 14.713 12.6932 14.1417 22.2143 -1.50638 10.3497 -1.0476 8.98023 TIMING: 48541500 CPU: 64268.6, 0.00840262/step Wall: 64268.6, 0.00840262/step, 3.40423 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48541500 1841.9753 10295.8045 6822.8572 88.4259 -68027.6859 -406.1703 0.0000 0.0000 21896.9829 -27487.8103 309.4373 -49384.7932 -27319.4568 307.8865 493.4380 497.2657 310806.3430 -9.4497 -9.3490 PRESSURE: 48542000 -213.139 -67.7296 -354.479 -67.7296 -266.569 -293.968 -354.479 -293.968 111.675 GPRESSURE: 48542000 17.4792 -234.432 -430.169 -119.046 -249.587 -431.08 -389.463 -371.376 -89.2685 PRESSAVG: 48542000 57.6306 -41.8121 -1.68316 -41.8121 -38.9409 -15.5213 -1.68315 -15.5213 -12.6157 GPRESSAVG: 48542000 55.0986 -42.2684 -1.25006 -41.6934 -39.2714 -13.9011 -1.92018 -15.5199 -11.9645 TIMING: 48542000 CPU: 64272.8, 0.00837035/step Wall: 64272.8, 0.00837035/step, 3.38999 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48542000 1764.4654 10250.5095 6827.5252 74.8298 -67835.4757 -682.2800 0.0000 0.0000 22076.9871 -27523.4387 311.9811 -49600.4258 -27332.5746 309.0049 -122.6774 -107.1255 310420.3336 2.0246 1.2876 PRESSURE: 48542500 584.787 134.433 184.183 134.433 964.839 38.2851 184.183 38.2851 221.184 GPRESSURE: 48542500 599.553 67.343 94.3323 138.472 1058.32 -93.9195 293.91 63.7393 212.84 PRESSAVG: 48542500 -73.455 -24.4056 -26.1329 -24.4056 60.805 7.41787 -26.1329 7.41787 -2.5943 GPRESSAVG: 48542500 -72.9764 -24.8993 -27.7107 -23.7915 60.2352 6.16521 -25.9334 4.80462 -0.710735 TIMING: 48542500 CPU: 64277, 0.00839949/step Wall: 64277, 0.00839949/step, 3.40063 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48542500 1872.8280 10294.6727 6800.9816 90.8742 -67841.9662 -600.4848 0.0000 0.0000 21909.2056 -27473.8889 309.6100 -49383.0945 -27304.0756 310.1672 590.2702 623.5724 311342.8434 -5.0815 -4.4840 LDB: ============= START OF LOAD BALANCING ============== 64280.9 LDB: ============== END OF LOAD BALANCING =============== 64280.9 LDB: =============== DONE WITH MIGRATION ================ 64280.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64281.3 LDB: Largest compute 754 load 0.039485 is 13.3% of average load 0.297096 LDB: Average compute 0.010214 is 3.4% of average load 0.297096 LDB: TIME 64281.3 LOAD: AVG 0.297096 MAX 0.325454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64281.3 LOAD: AVG 0.297096 MAX 0.325454 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64281.3 LOAD: AVG 0.297096 MAX 0.313058 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64281.3 LDB: =============== DONE WITH MIGRATION ================ 64281.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48543000 -439.255 -227.025 316.565 -227.025 454.937 27.2664 316.565 27.2664 5.81345 GPRESSURE: 48543000 -302.822 -266.315 147.314 15.9324 359.317 -87.9601 364.691 15.0385 -30.0018 PRESSAVG: 48543000 -8.94004 -21.5085 46.4573 -21.5085 1.67077 44.499 46.4573 44.499 -9.84141 GPRESSAVG: 48543000 -7.06617 -21.4411 47.9143 -22.2026 0.601213 44.369 48.9246 43.8821 -9.71831 TIMING: 48543000 CPU: 64281.2, 0.00846495/step Wall: 64281.2, 0.00846495/step, 3.42595 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48543000 1858.4501 10278.9320 6855.3931 105.5713 -67804.7892 -666.2257 0.0000 0.0000 22098.7811 -27273.8872 312.2890 -49372.6683 -27099.9980 309.8683 7.1652 8.8310 309592.6920 -5.7036 -5.3944 PRESSURE: 48543500 193.357 237.175 -74.263 237.175 -575.151 63.2236 -74.263 63.2236 -1.32876 GPRESSURE: 48543500 141.846 123.239 26.5959 339.348 -511.245 -60.2057 -177.223 72.6231 57.102 PRESSAVG: 48543500 35.509 -10.2114 4.42881 -10.2114 11.6894 34.1696 4.42881 34.1696 8.75539 GPRESSAVG: 48543500 33.2102 -11.4924 3.35443 -11.0912 13.2844 34.4734 5.88734 34.5034 11.1343 TIMING: 48543500 CPU: 64285.4, 0.0083792/step Wall: 64285.4, 0.0083792/step, 3.39009 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48543500 1844.9395 10453.5021 6827.5112 86.4346 -67425.9153 -811.2732 0.0000 0.0000 21813.1292 -27211.6719 308.2523 -49024.8011 -27037.4896 310.8791 -127.7073 -104.0992 310852.1787 18.6513 19.2096 PRESSURE: 48544000 -32.1068 194.631 -94.1678 194.631 34.9996 -62.3503 -94.1678 -62.3503 324.454 GPRESSURE: 48544000 47.3619 344.859 -226.471 244.423 -6.79629 -203.374 143.155 32.8169 370.333 PRESSAVG: 48544000 37.5369 22.1365 89.7304 22.1365 -14.5063 -30.2499 89.7304 -30.2499 -16.7885 GPRESSAVG: 48544000 36.7009 22.1282 91.6772 22.6835 -15.6172 -29.2548 88.302 -31.1076 -14.9486 TIMING: 48544000 CPU: 64289.6, 0.0083584/step Wall: 64289.6, 0.0083584/step, 3.38051 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48544000 1899.3904 10290.4822 6760.4965 84.3595 -67696.2557 -742.0553 0.0000 0.0000 22069.4496 -27334.1327 311.8745 -49403.5823 -27158.5268 310.2383 109.1155 136.9661 310778.7254 2.0807 2.0450 LDB: ============= START OF LOAD BALANCING ============== 64294.4 LDB: ============== END OF LOAD BALANCING =============== 64294.4 LDB: =============== DONE WITH MIGRATION ================ 64294.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64294.7 LDB: Largest compute 952 load 0.041099 is 13.8% of average load 0.296962 LDB: Average compute 0.010210 is 3.4% of average load 0.296962 LDB: TIME 64294.7 LOAD: AVG 0.296962 MAX 0.322557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64294.7 LOAD: AVG 0.296962 MAX 0.322557 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64294.7 LOAD: AVG 0.296962 MAX 0.312904 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64294.7 LDB: =============== DONE WITH MIGRATION ================ 64294.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48544500 -240.855 -407.165 -367.951 -407.165 -510.74 -137.287 -367.951 -137.287 -193.677 GPRESSURE: 48544500 -313.687 -248.233 -262.049 -91.4591 -384.474 -93.6099 -201.482 -106.591 -163.629 PRESSAVG: 48544500 27.8971 -33.7094 -0.361481 -33.7094 -76.7963 -2.8154 -0.361481 -2.8154 -10.0676 GPRESSAVG: 48544500 27.7669 -31.7603 -0.144616 -34.565 -75.8409 -2.80429 -0.675522 0.00168332 -8.5878 TIMING: 48544500 CPU: 64293.8, 0.0084157/step Wall: 64293.8, 0.0084157/step, 3.40252 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48544500 1861.1453 10308.1680 6823.1165 70.8966 -67770.7424 -755.2218 0.0000 0.0000 21871.8670 -27590.7708 309.0824 -49462.6378 -27413.0658 309.4438 -315.0907 -287.2634 310166.3772 -19.6556 -18.8873 WRITING COORDINATES TO DCD FILE AT STEP 48545000 WRITING COORDINATES TO RESTART FILE AT STEP 48545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48545000 -301.207 -468.038 209.759 -468.038 130.121 -191.906 209.759 -191.906 -674.766 GPRESSURE: 48545000 -238.989 -210.554 145.892 -523.243 21.7739 -126.516 256.472 -18.7512 -594.446 PRESSAVG: 48545000 31.5229 -31.4585 65.3389 -31.4585 3.98609 -11.9177 65.3389 -11.9177 14.0325 GPRESSAVG: 48545000 31.749 -32.7802 66.1349 -31.7752 4.66839 -10.5995 65.08 -12.6986 12.137 TIMING: 48545000 CPU: 64298, 0.00841992/step Wall: 64298, 0.00841992/step, 3.40305 hours remaining, 3852.328125 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: 48545000 1836.1488 10450.3353 6820.8687 89.8807 -67833.5571 -685.7765 0.0000 0.0000 21830.5569 -27491.5431 308.4986 -49322.1000 -27326.3036 309.0973 -281.9504 -270.5539 310734.7846 16.5138 16.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48545000 PRESSURE: 48545500 -344.247 171.228 -207.153 171.228 -6.25077 -256.571 -207.153 -256.571 63.3251 GPRESSURE: 48545500 -257.254 53.0299 -167.019 88.0024 -164.387 -148.65 -82.8629 -377.067 131.536 PRESSAVG: 48545500 -30.5308 -10.7064 23.2206 -10.7064 64.6603 -5.42722 23.2206 -5.42722 47.5695 GPRESSAVG: 48545500 -29.158 -10.6227 21.7228 -10.4177 63.4719 -5.81469 25.0283 -4.03155 46.839 TIMING: 48545500 CPU: 64302.2, 0.00841125/step Wall: 64302.2, 0.00841125/step, 3.39838 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48545500 1864.6759 10244.8799 6832.8189 96.4570 -67850.1200 -784.5807 0.0000 0.0000 21993.5165 -27602.3526 310.8015 -49595.8691 -27424.1185 309.1761 -95.7243 -96.7015 309812.8998 27.2330 27.0510 LDB: ============= START OF LOAD BALANCING ============== 64307.8 LDB: ============== END OF LOAD BALANCING =============== 64307.8 LDB: =============== DONE WITH MIGRATION ================ 64307.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64308.2 LDB: Largest compute 144 load 0.038966 is 13.1% of average load 0.297521 LDB: Average compute 0.010238 is 3.4% of average load 0.297521 LDB: TIME 64308.2 LOAD: AVG 0.297521 MAX 0.323248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64308.2 LOAD: AVG 0.297521 MAX 0.323248 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64308.2 LOAD: AVG 0.297521 MAX 0.313655 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64308.2 LDB: =============== DONE WITH MIGRATION ================ 64308.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48546000 192.601 -376 -88.8588 -376 -255.542 -116.474 -88.8588 -116.474 -30.7077 GPRESSURE: 48546000 189.263 -430.041 -87.3368 -495.208 -253.342 -82.0747 -270.419 -99.7397 3.94217 PRESSAVG: 48546000 -15.6717 -21.178 29.8515 -21.178 -68.4928 8.79002 29.8515 8.79002 35.0406 GPRESSAVG: 48546000 -15.0467 -22.2313 28.7939 -19.1893 -70.1901 8.1145 28.6892 9.03392 34.6237 TIMING: 48546000 CPU: 64306.5, 0.00844128/step Wall: 64306.5, 0.00844128/step, 3.40934 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48546000 1886.5225 10270.0071 6875.1624 84.2164 -67802.8540 -649.9968 0.0000 0.0000 21834.1288 -27502.8136 308.5491 -49336.9423 -27331.5081 308.9092 -31.2163 -20.0456 310501.7205 -16.3746 -16.8710 PRESSURE: 48546500 -159.738 318.246 104.907 318.246 177.816 -26.4768 104.907 -26.4768 197.251 GPRESSURE: 48546500 -20.3177 105.001 137.806 137.353 179.031 40.2825 -113.078 -97.2332 79.8397 PRESSAVG: 48546500 -27.4688 -2.17802 -34.5483 -2.17802 18.5559 36.7811 -34.5483 36.7811 6.79884 GPRESSAVG: 48546500 -26.2864 -1.51086 -35.7953 -6.5308 21.0108 37.208 -34.4357 34.6076 4.89797 TIMING: 48546500 CPU: 64310.7, 0.00844827/step Wall: 64310.7, 0.00844827/step, 3.41099 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48546500 1865.0356 10418.6550 6842.3934 78.4625 -67930.8323 -594.9878 0.0000 0.0000 21631.2158 -27690.0577 305.6816 -49321.2735 -27524.1348 308.8289 71.7766 79.5176 311259.8838 -0.7047 -0.1259 PRESSURE: 48547000 145.02 -60.3012 -108.937 -60.3012 -289.268 220.257 -108.937 220.257 -206.044 GPRESSURE: 48547000 139.423 -163.351 -57.1819 -96.9997 -353.395 287.6 136.224 -65.8444 -128.073 PRESSAVG: 48547000 11.7561 -46.863 -71.0098 -46.863 -5.78896 7.11615 -71.0098 7.11615 -16.8771 GPRESSAVG: 48547000 11.9529 -47.1819 -68.681 -47.2334 -5.21503 6.89136 -71.0401 7.54594 -16.6597 TIMING: 48547000 CPU: 64314.9, 0.00842773/step Wall: 64314.9, 0.00842774/step, 3.40153 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48547000 1912.6011 10301.8011 6876.8846 78.9916 -67728.0078 -654.8945 0.0000 0.0000 21959.8370 -27252.7869 310.3255 -49212.6239 -27080.6529 309.2210 -116.7641 -114.0151 312541.2899 -3.6367 -3.3073 PRESSURE: 48547500 -175.055 163.984 233.51 163.984 -240.493 -132.976 233.51 -132.976 -64.7216 GPRESSURE: 48547500 15.3594 305.666 162.998 105.632 -272.944 -90.568 340.974 -248.766 -74.9604 PRESSAVG: 48547500 37.1397 -37.468 -13.5028 -37.468 -48.5748 0.777419 -13.5028 0.777419 -15.9687 GPRESSAVG: 48547500 36.9843 -38.2162 -15.9544 -36.2675 -46.4442 -0.752864 -12.436 3.49871 -16.0802 TIMING: 48547500 CPU: 64319.1, 0.00843244/step Wall: 64319.1, 0.00843244/step, 3.40226 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48547500 1864.7299 10294.2845 6842.8473 72.1863 -67752.7697 -671.1334 0.0000 0.0000 21764.1826 -27585.6725 307.5607 -49349.8551 -27419.2704 309.2543 -160.0897 -110.8483 311200.8341 -9.1346 -8.5133 LDB: ============= START OF LOAD BALANCING ============== 64321.3 LDB: ============== END OF LOAD BALANCING =============== 64321.3 LDB: =============== DONE WITH MIGRATION ================ 64321.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64321.7 LDB: Largest compute 952 load 0.039316 is 13.2% of average load 0.297331 LDB: Average compute 0.010223 is 3.4% of average load 0.297331 LDB: TIME 64321.7 LOAD: AVG 0.297331 MAX 0.318105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64321.7 LOAD: AVG 0.297331 MAX 0.318105 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64321.7 LOAD: AVG 0.297331 MAX 0.313284 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64321.7 LDB: =============== DONE WITH MIGRATION ================ 64321.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48548000 285.729 -641.671 -62.0812 -641.671 -468.667 3.37323 -62.0812 3.37323 -504.054 GPRESSURE: 48548000 228.724 -530.596 -7.30775 -475.621 -350.917 62.955 -71.2668 -97.3518 -520.985 PRESSAVG: 48548000 33.5536 32.4636 -25.4787 32.4636 -57.8714 -44.6512 -25.4787 -44.6512 -7.88035 GPRESSAVG: 48548000 33.3099 30.447 -26.4057 33.0712 -58.0138 -42.9429 -27.2051 -45.7678 -7.64419 TIMING: 48548000 CPU: 64323.3, 0.00841208/step Wall: 64323.3, 0.00841208/step, 3.39287 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48548000 1894.9339 10313.4715 6864.5269 85.7660 -67797.6265 -579.4719 0.0000 0.0000 21949.6440 -27268.7561 310.1815 -49218.4001 -27098.0925 309.8124 -228.9971 -214.3928 310778.7548 -10.7327 -10.7827 PRESSURE: 48548500 -13.6889 -74.8257 -72.3001 -74.8257 -9.09582 -149.473 -72.3001 -149.473 28.9306 GPRESSURE: 48548500 5.22417 -159.161 15.925 -48.7332 -108.602 6.42585 -28.0541 -113.836 139.489 PRESSAVG: 48548500 0.509677 43.5486 -27.5193 43.5486 -68.9223 -63.5161 -27.5193 -63.5161 30.7248 GPRESSAVG: 48548500 0.960503 45.2034 -27.7585 42.9784 -66.78 -63.3322 -27.145 -62.8979 29.7693 TIMING: 48548500 CPU: 64327.5, 0.00838175/step Wall: 64327.5, 0.00838175/step, 3.37947 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48548500 1817.2954 10355.2828 6874.8558 81.1131 -67720.6183 -695.6470 0.0000 0.0000 21942.6452 -27345.0729 310.0826 -49287.7182 -27168.4600 310.2796 2.0486 12.0368 311521.9807 -12.5626 -12.0167 PRESSURE: 48549000 99.4259 0.304924 -69.1328 0.304924 -295.181 -4.08179 -69.1328 -4.08179 285.437 GPRESSURE: 48549000 19.1944 118.045 -34.0702 53.2067 -178.085 58.6197 -144.538 -55.9979 247.629 PRESSAVG: 48549000 33.6662 24.5418 23.5262 24.5418 -27.5267 1.19652 23.5262 1.19652 -1.64997 GPRESSAVG: 48549000 33.3332 24.2203 25.3309 25.8236 -27.6618 2.01841 24.5426 -0.610555 -2.34368 TIMING: 48549000 CPU: 64331.7, 0.00841268/step Wall: 64331.7, 0.00841268/step, 3.39078 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48549000 1849.5379 10352.2352 6891.9244 87.6388 -67730.1649 -491.0253 0.0000 0.0000 21969.0751 -27070.7788 310.4561 -49039.8539 -26907.2996 310.3987 29.8940 29.5795 312072.9431 1.4965 1.1092 LDB: ============= START OF LOAD BALANCING ============== 64334.8 LDB: ============== END OF LOAD BALANCING =============== 64334.8 LDB: =============== DONE WITH MIGRATION ================ 64334.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64335.1 LDB: Largest compute 952 load 0.038778 is 13.1% of average load 0.297101 LDB: Average compute 0.010207 is 3.4% of average load 0.297101 LDB: TIME 64335.1 LOAD: AVG 0.297101 MAX 0.318283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64335.1 LOAD: AVG 0.297101 MAX 0.318283 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64335.1 LOAD: AVG 0.297101 MAX 0.313277 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64335.1 LDB: =============== DONE WITH MIGRATION ================ 64335.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48549500 -575.884 -64.095 460.794 -64.095 -145.999 -77.5931 460.794 -77.5931 382.484 GPRESSURE: 48549500 -497.659 -9.44012 382.538 -134.522 -158.346 32.0444 361.293 -124.314 433.367 PRESSAVG: 48549500 -11.1251 -26.4288 6.08537 -26.4288 19.9265 -0.776057 6.08537 -0.776056 17.5099 GPRESSAVG: 48549500 -9.84264 -25.9649 4.2416 -28.0597 20.3295 -1.22749 6.87474 0.263513 16.908 TIMING: 48549500 CPU: 64335.9, 0.00837462/step Wall: 64335.9, 0.00837462/step, 3.37427 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48549500 1880.2704 10302.8674 6804.9271 72.1763 -67612.6918 -643.6774 0.0000 0.0000 21748.3881 -27447.7400 307.3375 -49196.1281 -27280.4927 309.5297 -113.1332 -74.2125 311227.4504 8.7704 9.1316 WRITING COORDINATES TO DCD FILE AT STEP 48550000 WRITING COORDINATES TO RESTART FILE AT STEP 48550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48550000 387.537 -84.2683 487.976 -84.2683 675.966 -199.877 487.976 -199.877 494.836 GPRESSURE: 48550000 487.786 -16.6266 291.304 -189.935 598.925 -320.374 463.59 -65.8421 423.829 PRESSAVG: 48550000 43.6132 -48.6324 -25.0923 -48.6324 -9.52411 34.0673 -25.0923 34.0673 -10.4147 GPRESSAVG: 48550000 43.2331 -47.7954 -21.6948 -48.893 -7.72504 35.2753 -27.5076 34.0875 -10.9919 TIMING: 48550000 CPU: 64340.1, 0.00849084/step Wall: 64340.1, 0.00849084/step, 3.41992 hours remaining, 3852.328125 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: 48550000 1829.0699 10311.7721 6826.6301 71.3504 -67643.9284 -648.6749 0.0000 0.0000 21907.9158 -27345.8650 309.5918 -49253.7807 -27168.6624 309.0880 519.4463 503.5133 311246.8368 7.8915 8.1721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48550000 PRESSURE: 48550500 -631.825 -133.777 73.8065 -133.777 -216.541 -249.577 73.8065 -249.577 -221.072 GPRESSURE: 48550500 -436.172 -11.6902 141.067 -55.8015 -257.353 -234.625 36.9852 -163.535 -328.179 PRESSAVG: 48550500 -27.8188 -56.0769 -86.7457 -56.0769 -36.642 16.8106 -86.7457 16.8106 -6.19982 GPRESSAVG: 48550500 -29.4127 -56.836 -86.0596 -57.7903 -35.7706 16.3754 -86.7456 15.8286 -6.87431 TIMING: 48550500 CPU: 64344.4, 0.0084343/step Wall: 64344.4, 0.0084343/step, 3.39598 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48550500 1888.6101 10284.1165 6809.6119 73.8717 -67696.8063 -525.8889 0.0000 0.0000 21976.0667 -27190.4184 310.5549 -49166.4851 -27029.1019 309.2634 -356.4792 -340.5680 311674.9878 -23.5535 -24.0192 LDB: ============= START OF LOAD BALANCING ============== 64348.3 LDB: ============== END OF LOAD BALANCING =============== 64348.3 LDB: =============== DONE WITH MIGRATION ================ 64348.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64348.6 LDB: Largest compute 952 load 0.039625 is 13.3% of average load 0.298137 LDB: Average compute 0.010231 is 3.4% of average load 0.298137 LDB: TIME 64348.6 LOAD: AVG 0.298137 MAX 0.314774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64348.6 LOAD: AVG 0.298137 MAX 0.314774 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64348.6 LOAD: AVG 0.298137 MAX 0.314332 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64348.6 LDB: =============== DONE WITH MIGRATION ================ 64348.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48551000 -106.677 -237.431 5.74854 -237.431 -122.409 -14.6464 5.74854 -14.6464 -664.188 GPRESSURE: 48551000 -108.05 -154.071 -138.887 -281.914 -177.275 -38.3001 2.83661 10.0095 -646.714 PRESSAVG: 48551000 -22.3994 -4.29983 11.4765 -4.29983 87.7533 -39.652 11.4765 -39.652 -6.85017 GPRESSAVG: 48551000 -24.0364 -2.93062 8.67786 -4.01139 86.5215 -39.6597 10.3505 -40.5237 -6.53903 TIMING: 48551000 CPU: 64348.6, 0.00840661/step Wall: 64348.6, 0.00840661/step, 3.38366 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48551000 1866.8268 10342.6281 6818.2463 75.6932 -67852.8940 -702.2068 0.0000 0.0000 21837.6014 -27614.1051 308.5982 -49451.7065 -27447.9701 309.0170 -297.7582 -310.6796 311055.9401 19.5013 18.6487 PRESSURE: 48551500 413.769 295.744 109.81 295.744 742.772 -48.0421 109.81 -48.0421 -232.727 GPRESSURE: 48551500 540.596 132.536 35.2799 289.998 592.982 -67.922 139.51 -179.701 -139.31 PRESSAVG: 48551500 -15.5637 -96.7591 14.553 -96.7591 65.4899 -15.9088 14.553 -15.9088 -19.6347 GPRESSAVG: 48551500 -15.7085 -99.1956 13.2511 -94.9209 66.2177 -17.1665 14.7252 -15.909 -19.2603 TIMING: 48551500 CPU: 64352.7, 0.00835565/step Wall: 64352.7, 0.00835565/step, 3.36199 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48551500 1838.0929 10247.8051 6811.5980 78.7426 -68250.3704 -225.1650 0.0000 0.0000 21900.3609 -27598.9360 309.4851 -49499.2968 -27414.5173 309.2715 307.9379 331.4224 311023.7076 10.0972 10.4163 PRESSURE: 48552000 523.712 -41.1586 256.483 -41.1586 290.474 -21.4151 256.483 -21.4151 8.20691 GPRESSURE: 48552000 398.81 -150.203 182.161 -340.634 524.557 87.5509 145.788 -151.638 -11.9831 PRESSAVG: 48552000 -19.3541 -23.0573 72.2406 -23.0573 50.1558 -11.8969 72.2406 -11.8969 26.2858 GPRESSAVG: 48552000 -18.1748 -20.6644 72.12 -23.647 51.9611 -12.276 71.3895 -13.4105 25.8237 TIMING: 48552000 CPU: 64356.9, 0.0083559/step Wall: 64356.9, 0.0083559/step, 3.36093 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48552000 1825.9740 10244.8730 6874.3017 92.9035 -67831.3396 -490.9065 0.0000 0.0000 21770.0350 -27514.1591 307.6434 -49284.1941 -27351.6674 308.5815 274.1310 303.7947 312126.8374 19.0292 19.8700 LDB: ============= START OF LOAD BALANCING ============== 64361.7 LDB: ============== END OF LOAD BALANCING =============== 64361.7 LDB: =============== DONE WITH MIGRATION ================ 64361.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64362 LDB: Largest compute 952 load 0.039787 is 13.4% of average load 0.296028 LDB: Average compute 0.010175 is 3.4% of average load 0.296028 LDB: TIME 64362 LOAD: AVG 0.296028 MAX 0.321361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64362 LOAD: AVG 0.296028 MAX 0.321361 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64362 LOAD: AVG 0.296028 MAX 0.311936 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64362 LDB: =============== DONE WITH MIGRATION ================ 64362 Info: useSync: 1 useProxySync: 0 PRESSURE: 48552500 278.578 159.471 18.0394 159.471 180.907 -250.081 18.0394 -250.081 -26.658 GPRESSURE: 48552500 407.685 85.7537 -24.562 131.129 61.341 -34.4251 107.131 -136.137 -26.3258 PRESSAVG: 48552500 -50.7834 -56.9131 32.266 -56.9131 -32.7822 24.1613 32.266 24.1613 -11.4135 GPRESSAVG: 48552500 -51.0835 -55.3975 31.1131 -57.4324 -31.8579 24.1127 35.2884 28.3373 -10.7195 TIMING: 48552500 CPU: 64361.1, 0.00837574/step Wall: 64361.1, 0.00837574/step, 3.36775 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48552500 1844.1249 10357.0385 6867.4576 78.7065 -68053.3883 -454.9343 0.0000 0.0000 21903.1932 -27457.8019 309.5251 -49360.9951 -27287.2017 308.9175 144.2756 147.5667 311918.0946 -31.6597 -31.2203 PRESSURE: 48553000 -153.555 568.259 236.563 568.259 133.134 202.916 236.563 202.916 -236.743 GPRESSURE: 48553000 57.0661 437.301 264.723 598.276 30.986 178.108 222.483 98.7325 -283.72 PRESSAVG: 48553000 -48.8722 -26.8551 20.2267 -26.8551 26.9773 -6.40234 20.2267 -6.40234 -14.3573 GPRESSAVG: 48553000 -48.9423 -27.0977 22.251 -28.134 26.2317 -5.25903 19.2509 -8.86555 -15.1833 TIMING: 48553000 CPU: 64365.3, 0.00837828/step Wall: 64365.3, 0.00837828/step, 3.3676 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48553000 1915.4600 10338.5662 6799.3597 77.2561 -67742.5481 -577.3215 0.0000 0.0000 22016.7865 -27172.4410 311.1303 -49189.2275 -26998.3303 309.9390 -85.7211 -65.2225 312049.9701 -12.0841 -12.6313 PRESSURE: 48553500 699.514 -110.507 -73.8958 -110.507 -241.796 312.854 -73.8958 312.854 -197.137 GPRESSURE: 48553500 603.517 -178.696 -128.187 77.0721 -161.01 468.289 -102.663 436.567 -174.187 PRESSAVG: 48553500 -3.61807 -37.4762 2.22818 -37.4762 15.282 -51.1822 2.22818 -51.1822 20.6237 GPRESSAVG: 48553500 -3.92659 -37.9693 2.98351 -37.0257 15.9187 -50.2079 1.3874 -51.6936 21.5716 TIMING: 48553500 CPU: 64369.5, 0.00833883/step Wall: 64369.5, 0.00833883/step, 3.35059 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48553500 1911.0793 10403.6465 6837.9443 82.3630 -67759.2274 -668.4933 0.0000 0.0000 21875.7359 -27316.9517 309.1371 -49192.6875 -27149.0524 310.0858 86.8602 89.4399 311529.1524 10.7626 11.1879 LDB: ============= START OF LOAD BALANCING ============== 64375.1 LDB: ============== END OF LOAD BALANCING =============== 64375.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64375.1 LDB: ============= START OF LOAD BALANCING ============== 64375.4 LDB: Largest compute 2937 load 0.038265 is 12.9% of average load 0.296125 LDB: Average compute 0.010186 is 3.4% of average load 0.296125 LDB: TIME 64375.4 LOAD: AVG 0.296125 MAX 0.319893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64375.4 LOAD: AVG 0.296125 MAX 0.319893 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64375.4 LOAD: AVG 0.296125 MAX 0.311821 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64375.4 LDB: =============== DONE WITH MIGRATION ================ 64375.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48554000 -148.27 -142.085 246.507 -142.085 929.197 106.957 246.507 106.957 254.391 GPRESSURE: 48554000 -23.5524 -160.108 156.973 -111.27 878.123 -63.6758 199.492 295.566 226.534 PRESSAVG: 48554000 11.9672 -104.475 44.5103 -104.475 -11.3879 -3.99485 44.5103 -3.99485 3.43516 GPRESSAVG: 48554000 12.5125 -105.629 43.0063 -103.566 -11.1206 -3.14419 46.4083 -3.48629 2.78251 TIMING: 48554000 CPU: 64373.7, 0.0084054/step Wall: 64373.7, 0.0084054/step, 3.37617 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48554000 1871.8455 10375.2740 6838.4309 74.2355 -67709.8883 -597.6233 0.0000 0.0000 21870.2642 -27277.4615 309.0597 -49147.7257 -27108.5269 309.9473 345.1060 360.3681 310569.3765 1.3382 1.3915 PRESSURE: 48554500 481.046 -3.59377 85.3599 -3.59377 58.5654 -45.7995 85.3599 -45.7995 -228.108 GPRESSURE: 48554500 432.994 -120.714 61.987 -33.374 3.54115 -162.962 172.004 -11.4766 -133.807 PRESSAVG: 48554500 9.57214 -44.9876 -3.01991 -44.9876 -22.9398 12.0984 -3.01991 12.0984 10.5335 GPRESSAVG: 48554500 9.1246 -45.1725 -5.14874 -43.4039 -23.0776 12.6364 -2.58429 11.2986 9.53307 TIMING: 48554500 CPU: 64377.9, 0.00837757/step Wall: 64377.9, 0.00837757/step, 3.36383 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48554500 1859.1150 10273.9364 6828.9933 91.2002 -67945.4100 -373.7312 0.0000 0.0000 22103.4761 -27162.4202 312.3554 -49265.8963 -26986.9606 310.2032 103.8343 100.9095 311658.5309 -0.9447 -1.4733 WRITING COORDINATES TO DCD FILE AT STEP 48555000 WRITING COORDINATES TO RESTART FILE AT STEP 48555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48555000 -101.481 -117.091 177.078 -117.091 -167.463 -28.5846 177.078 -28.5846 -161.67 GPRESSURE: 48555000 12.2217 -147.483 176.397 -262.536 -257.864 -80.4921 269.618 197.387 -186.358 PRESSAVG: 48555000 -73.7228 4.31472 -21.5897 4.31472 23.2669 -46.8524 -21.5897 -46.8524 8.32741 GPRESSAVG: 48555000 -74.4982 4.57239 -22.7451 3.11168 23.3031 -47.1541 -22.9794 -46.08 7.91819 TIMING: 48555000 CPU: 64382.1, 0.00842806/step Wall: 64382.1, 0.00842806/step, 3.38293 hours remaining, 3852.328125 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: 48555000 1858.7651 10322.3069 6815.5652 90.8980 -67652.0894 -678.7457 0.0000 0.0000 21851.0965 -27392.2034 308.7889 -49243.3000 -27226.3757 309.3842 -143.5383 -144.0001 310950.4594 -14.0428 -14.4256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48555000 PRESSURE: 48555500 157.628 -185.127 -41.2039 -185.127 206.595 204.192 -41.2039 204.192 131.868 GPRESSURE: 48555500 238.166 -81.8991 -170.443 -299.484 270 120.927 -30.6473 352.432 49.7087 PRESSAVG: 48555500 8.8461 3.31996 3.75356 3.31996 -9.38308 -34.8323 3.75356 -34.8323 10.7338 GPRESSAVG: 48555500 9.10943 3.96198 3.13371 3.18943 -7.31497 -36.3519 4.04523 -35.8073 10.3331 TIMING: 48555500 CPU: 64386.3, 0.00841062/step Wall: 64386.3, 0.00841062/step, 3.37476 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48555500 1901.2864 10245.9685 6857.9291 84.2133 -67749.9014 -488.1829 0.0000 0.0000 21948.8494 -27199.8376 310.1703 -49148.6871 -27035.3883 310.3449 165.3635 185.9582 310664.3055 3.3989 4.0425 LDB: ============= START OF LOAD BALANCING ============== 64388.5 LDB: ============== END OF LOAD BALANCING =============== 64388.5 LDB: =============== DONE WITH MIGRATION ================ 64388.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64388.9 LDB: Largest compute 952 load 0.039714 is 13.3% of average load 0.297706 LDB: Average compute 0.010212 is 3.4% of average load 0.297706 LDB: TIME 64388.9 LOAD: AVG 0.297706 MAX 0.321734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64388.9 LOAD: AVG 0.297706 MAX 0.321734 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64388.9 LOAD: AVG 0.297706 MAX 0.313808 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64388.9 LDB: =============== DONE WITH MIGRATION ================ 64388.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48556000 -397.387 476.528 -114.555 476.528 -120.593 -106.437 -114.555 -106.437 -517.657 GPRESSURE: 48556000 -312.834 341.943 -305.636 490.92 -104.346 -80.9562 -70.4853 -54.9045 -567.512 PRESSAVG: 48556000 38.9448 -51.0615 -54.6682 -51.0615 -33.9374 -27.0329 -54.6682 -27.0329 3.52928 GPRESSAVG: 48556000 37.92 -49.3416 -53.9884 -49.64 -32.4712 -27.1858 -51.4138 -24.4476 2.94223 TIMING: 48556000 CPU: 64390.5, 0.00837982/step Wall: 64390.5, 0.00837982/step, 3.36124 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48556000 1875.6177 10275.5133 6861.3541 81.4990 -67612.4236 -582.4704 0.0000 0.0000 21987.2139 -27113.6961 310.7124 -49100.9100 -26929.3326 311.2027 -345.2121 -328.2306 312415.2388 2.8455 2.7970 PRESSURE: 48556500 -536.686 -252.752 -145.2 -252.752 -72.2498 -324.839 -145.2 -324.839 222.726 GPRESSURE: 48556500 -394.181 -197.314 49.546 -153.34 -96.8989 -401.236 -103.408 -351.881 159.383 PRESSAVG: 48556500 14.3239 -39.0001 -27.9196 -39.0001 -52.0282 -6.22861 -27.9196 -6.22861 -3.89431 GPRESSAVG: 48556500 13.1648 -41.0941 -27.9304 -37.8988 -52.3667 -4.41984 -28.3829 -6.96725 -3.0671 TIMING: 48556500 CPU: 64394.7, 0.00837628/step Wall: 64394.7, 0.00837628/step, 3.35866 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48556500 1918.5697 10428.5800 6860.2502 89.4853 -67619.3420 -625.4903 0.0000 0.0000 21969.5208 -26978.4264 310.4624 -48947.9472 -26810.0461 311.0067 -128.7366 -110.5659 311164.2457 -13.8662 -14.0897 PRESSURE: 48557000 -227.595 -242.05 357.333 -242.05 22.5975 114.902 357.333 114.902 -229.844 GPRESSURE: 48557000 -176.833 -383.431 260.101 -213.827 -135.67 109.098 331.332 -97.7809 -100.623 PRESSAVG: 48557000 -58.5631 -66.2036 34.8679 -66.2036 17.182 -61.7025 34.8679 -61.7025 2.10744 GPRESSAVG: 48557000 -57.501 -66.883 36.5577 -67.339 17.7952 -63.3268 33.4211 -63.082 2.77587 TIMING: 48557000 CPU: 64398.8, 0.00836034/step Wall: 64398.8, 0.00836034/step, 3.3511 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48557000 1841.1324 10526.6265 6852.5612 85.3135 -67803.1521 -574.1046 0.0000 0.0000 21926.2486 -27145.3744 309.8509 -49071.6230 -26986.7715 312.1035 -144.9472 -137.7085 311616.8875 -13.0912 -12.3100 LDB: ============= START OF LOAD BALANCING ============== 64401.9 LDB: ============== END OF LOAD BALANCING =============== 64401.9 LDB: =============== DONE WITH MIGRATION ================ 64401.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64402.3 LDB: Largest compute 754 load 0.039952 is 13.4% of average load 0.297081 LDB: Average compute 0.010189 is 3.4% of average load 0.297081 LDB: TIME 64402.3 LOAD: AVG 0.297081 MAX 0.326105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64402.3 LOAD: AVG 0.297081 MAX 0.326105 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64402.3 LOAD: AVG 0.297081 MAX 0.313343 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64402.3 LDB: =============== DONE WITH MIGRATION ================ 64402.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48557500 203.307 34.9536 -11.58 34.9536 -582.744 -15.2912 -11.58 -15.2912 -517.528 GPRESSURE: 48557500 133.125 -92.4554 -11.5776 85.2282 -553.553 -66.9736 -166.255 7.00359 -384.402 PRESSAVG: 48557500 14.6752 -31.7474 14.0163 -31.7474 23.6955 -102.294 14.0163 -102.294 -19.3669 GPRESSAVG: 48557500 16.7503 -34.4335 12.8666 -30.3638 23.4229 -102.367 13.6084 -103.512 -18.1405 TIMING: 48557500 CPU: 64403, 0.00838533/step Wall: 64403, 0.00838533/step, 3.35995 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48557500 1888.4604 10503.4089 6817.8092 76.6880 -67869.1654 -634.2221 0.0000 0.0000 22064.2610 -27152.7600 311.8012 -49217.0209 -26976.0314 310.2907 -298.9885 -268.2769 311436.0609 6.3346 7.3442 PRESSURE: 48558000 -156.718 -160.669 6.02428 -160.669 66.9631 71.6442 6.02428 71.6442 88.6564 GPRESSURE: 48558000 36.1019 -198.013 42.6439 5.16195 -65.9035 64.9683 -47.2546 26.8993 76.9251 PRESSAVG: 48558000 7.37223 2.55754 11.2139 2.55754 28.4774 -30.6964 11.2139 -30.6964 1.93445 GPRESSAVG: 48558000 10.2539 1.29507 14.6069 0.58054 28.9915 -31.3565 9.57427 -30.0079 2.23715 TIMING: 48558000 CPU: 64407.2, 0.00836608/step Wall: 64407.2, 0.00836608/step, 3.35108 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48558000 1853.7437 10218.3273 6829.3601 83.8178 -67806.4846 -537.8787 0.0000 0.0000 21988.0779 -27371.0365 310.7246 -49359.1144 -27195.2670 309.9689 -0.3660 15.7078 312113.8654 12.5947 13.8275 PRESSURE: 48558500 94.3246 -40.4567 109.082 -40.4567 -160.465 -211.748 109.082 -211.748 129.266 GPRESSURE: 48558500 -0.678026 -234.984 144.609 -56.4656 -213.23 -246.045 40.2174 1.82903 271.299 PRESSAVG: 48558500 -40.9683 -18.2635 -54.8855 -18.2635 12.8002 -50.341 -54.8855 -50.341 8.5929 GPRESSAVG: 48558500 -42.398 -18.8783 -55.3623 -16.6148 12.826 -50.0499 -54.6299 -51.0402 8.40981 TIMING: 48558500 CPU: 64411.4, 0.00837623/step Wall: 64411.4, 0.00837623/step, 3.35398 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48558500 1945.5235 10402.9653 6852.9067 74.5216 -67871.0218 -423.3409 0.0000 0.0000 21978.9534 -27039.4922 310.5957 -49018.4456 -26878.4196 309.9726 21.0419 19.1304 312496.8800 -6.5250 -7.0541 LDB: ============= START OF LOAD BALANCING ============== 64415.3 LDB: ============== END OF LOAD BALANCING =============== 64415.3 LDB: =============== DONE WITH MIGRATION ================ 64415.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64415.7 LDB: Largest compute 2950 load 0.043012 is 14.5% of average load 0.296646 LDB: Average compute 0.010191 is 3.4% of average load 0.296646 LDB: TIME 64415.7 LOAD: AVG 0.296646 MAX 0.318864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64415.7 LOAD: AVG 0.296646 MAX 0.318864 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64415.7 LOAD: AVG 0.296646 MAX 0.311894 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64415.7 LDB: =============== DONE WITH MIGRATION ================ 64415.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48559000 474.178 34.986 199.374 34.986 -235.831 54.6251 199.374 54.6251 -227.766 GPRESSURE: 48559000 409.506 -114.549 341.235 125.502 -281.837 95.3063 141.947 159.188 -69.7999 PRESSAVG: 48559000 3.51463 -39.2909 -52.3255 -39.2909 -35.8634 -74.6724 -52.3255 -74.6724 17.6676 GPRESSAVG: 48559000 6.35523 -38.66 -52.642 -39.1527 -34.8772 -74.6451 -51.6322 -76.4639 17.2593 TIMING: 48559000 CPU: 64415.6, 0.00841353/step Wall: 64415.6, 0.00841353/step, 3.36775 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48559000 1843.5476 10338.4781 6847.7126 75.1123 -67735.4919 -553.9285 0.0000 0.0000 21765.4241 -27419.1458 307.5782 -49184.5698 -27243.3133 309.8182 3.5272 19.2896 311828.9582 -4.8937 -3.7542 PRESSURE: 48559500 418.218 175.738 -158.009 175.738 184.573 -207.196 -158.009 -207.196 177.931 GPRESSURE: 48559500 340.204 -14.4481 -64.6365 278.595 174.06 -81.0138 -111.509 -54.165 296.347 PRESSAVG: 48559500 -63.9879 30.8661 -49.482 30.8661 59.4888 -34.9677 -49.482 -34.9677 -19.1885 GPRESSAVG: 48559500 -63.9828 31.3829 -49.2949 30.9767 60.1415 -34.5186 -49.417 -35.4893 -19.713 TIMING: 48559500 CPU: 64419.8, 0.00834452/step Wall: 64419.8, 0.00834452/step, 3.33897 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48559500 1904.2675 10352.9883 6926.2599 75.2180 -67801.0104 -526.2242 0.0000 0.0000 21935.1974 -27133.3035 309.9774 -49068.5009 -26971.2207 310.0967 260.2407 270.2036 311296.7819 -7.8959 -7.8514 PRESSURE: 48560000 1046.49 -243.315 139.214 -243.315 73.1262 -128.278 139.214 -128.278 486.644 GPRESSURE: 48560000 1017.33 -229.872 233.532 -183.245 108.718 -225.913 -119.005 -56.1812 498.798 PRESSAVG: 48560000 -24.7718 -12.9705 -10.2297 -12.9705 15.6523 -40.34 -10.2297 -40.34 8.66547 GPRESSAVG: 48560000 -25.2941 -12.3442 -10.2801 -13.4393 16.7915 -41.7651 -10.2422 -41.6907 9.36399 TIMING: 48560000 CPU: 64424, 0.00840363/step Wall: 64424, 0.00840363/step, 3.36145 hours remaining, 3852.328125 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: 48560000 1907.4551 10416.3988 6875.5987 83.1441 -67848.7671 -589.3384 0.0000 0.0000 21984.6006 -27170.9082 310.6755 -49155.5088 -26994.6052 310.0740 535.4209 541.6151 311253.1666 -0.1514 0.2871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48560000 WRITING COORDINATES TO DCD FILE AT STEP 48560000 WRITING COORDINATES TO RESTART FILE AT STEP 48560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 64428.7 LDB: ============== END OF LOAD BALANCING =============== 64428.7 LDB: =============== DONE WITH MIGRATION ================ 64428.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64429.1 LDB: Largest compute 952 load 0.041008 is 13.7% of average load 0.298441 LDB: Average compute 0.010203 is 3.4% of average load 0.298441 LDB: TIME 64429.1 LOAD: AVG 0.298441 MAX 0.319582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64429.1 LOAD: AVG 0.298441 MAX 0.319582 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64429.1 LOAD: AVG 0.298441 MAX 0.314203 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64429.1 LDB: =============== DONE WITH MIGRATION ================ 64429.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48560500 176.433 101.772 152.895 101.772 152.803 -129.874 152.895 -129.874 739.578 GPRESSURE: 48560500 148.236 189.775 -7.90118 227.002 196.99 -109.251 293.531 -180.193 735.365 PRESSAVG: 48560500 -11.4142 49.7562 -5.68756 49.7562 -7.83838 -77.4556 -5.68756 -77.4556 5.54456 GPRESSAVG: 48560500 -11.2519 46.1689 -4.61898 49.5017 -6.96981 -78.2011 -4.20705 -78.2872 6.14046 TIMING: 48560500 CPU: 64428.2, 0.00843397/step Wall: 64428.2, 0.00843397/step, 3.37242 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48560500 1758.7407 10362.8372 6906.1981 86.3319 -67826.1859 -636.5543 0.0000 0.0000 22076.7538 -27271.8785 311.9778 -49348.6323 -27092.6882 310.8855 356.2712 360.1967 311730.4783 -4.5693 -4.0271 PRESSURE: 48561000 45.8056 -145.398 314.879 -145.398 563.629 -127.68 314.879 -127.68 465.786 GPRESSURE: 48561000 36.7378 30.4406 308.634 -126.66 544.889 7.20821 439.558 -237.601 514.898 PRESSAVG: 48561000 -89.7442 -14.2054 15.3904 -14.2054 54.8531 95.1301 15.3904 95.1301 6.5843 GPRESSAVG: 48561000 -89.0029 -12.3464 15.5987 -12.3363 55.2802 97.8288 18.2153 94.7228 7.40494 TIMING: 48561000 CPU: 64432.4, 0.00843158/step Wall: 64432.4, 0.00843158/step, 3.37029 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48561000 1845.8313 10341.9967 6890.3266 76.2139 -67738.0421 -544.1311 0.0000 0.0000 21919.9640 -27207.8408 309.7621 -49127.8048 -27029.7115 310.3073 358.4067 365.5084 311997.6255 -9.4356 -8.7726 PRESSURE: 48561500 -241.259 46.4111 43.9457 46.4111 -245.682 220.064 43.9457 220.064 406.681 GPRESSURE: 48561500 -28.8955 -62.8956 14.1118 53.5398 -350.224 149.025 47.2734 112.54 303.443 PRESSAVG: 48561500 8.52084 6.38854 -21.018 6.38854 9.7625 51.4004 -21.018 51.4004 -22.9501 GPRESSAVG: 48561500 7.49044 5.29343 -19.9247 6.15908 11.4547 51.8303 -22.8643 50.7051 -21.9222 TIMING: 48561500 CPU: 64436.6, 0.0084296/step Wall: 64436.6, 0.0084296/step, 3.36833 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48561500 1900.5672 10290.5208 6885.4368 92.6034 -68123.6930 -386.3556 0.0000 0.0000 22025.3190 -27315.6016 311.2509 -49340.9205 -27144.3725 309.5695 -26.7534 -25.2254 311361.0852 -1.5556 -0.9923 LDB: ============= START OF LOAD BALANCING ============== 64442.2 LDB: ============== END OF LOAD BALANCING =============== 64442.2 LDB: =============== DONE WITH MIGRATION ================ 64442.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64442.6 LDB: Largest compute 754 load 0.041002 is 13.8% of average load 0.298107 LDB: Average compute 0.010206 is 3.4% of average load 0.298107 LDB: TIME 64442.6 LOAD: AVG 0.298107 MAX 0.325014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64442.6 LOAD: AVG 0.298107 MAX 0.325014 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64442.6 LOAD: AVG 0.298107 MAX 0.314438 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64442.6 LDB: =============== DONE WITH MIGRATION ================ 64442.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48562000 -534.736 133.995 -40.12 133.995 -75.4377 110.811 -40.12 110.811 -759.645 GPRESSURE: 48562000 -555.58 58.2812 29.0959 297.458 -197.091 12.4694 -95.5646 75.2258 -570.334 PRESSAVG: 48562000 -9.53394 27.552 25.8942 27.552 -11.3458 39.2219 25.8942 39.2219 -10.1223 GPRESSAVG: 48562000 -9.88689 29.182 23.5012 28.437 -10.6708 36.19 26.5025 41.3191 -11.1982 TIMING: 48562000 CPU: 64440.9, 0.00846367/step Wall: 64440.9, 0.00846367/step, 3.38077 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48562000 1908.6764 10406.5952 6826.9722 89.7317 -67841.3862 -609.0598 0.0000 0.0000 21758.1424 -27460.3281 307.4753 -49218.4705 -27291.6720 309.0759 -456.6063 -441.0018 310971.2082 -10.3340 -10.5853 PRESSURE: 48562500 199.034 8.07853 335.29 8.07853 -311.693 128.161 335.29 128.161 285.449 GPRESSURE: 48562500 240.156 -60.5559 542.245 110.091 -323.369 165.523 256.03 74.0786 310.463 PRESSAVG: 48562500 -46.8079 -40.3202 18.5764 -40.3202 35.6559 -66.1605 18.5764 -66.1605 2.53776 GPRESSAVG: 48562500 -46.6046 -42.5234 19.6662 -39.6849 35.0026 -67.1207 18.0362 -66.1539 4.83296 TIMING: 48562500 CPU: 64445.1, 0.00842569/step Wall: 64445.1, 0.00842569/step, 3.36443 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48562500 1834.6106 10226.1908 6790.0183 89.0886 -67813.5332 -583.6581 0.0000 0.0000 22028.1535 -27429.1295 311.2910 -49457.2830 -27256.7837 309.3583 57.5966 75.7498 311656.7109 -2.8714 -2.2564 PRESSURE: 48563000 -574.341 268.188 -306.215 268.188 -250.584 -37.175 -306.215 -37.175 195.476 GPRESSURE: 48563000 -384.803 92.4339 -226.063 151.405 -358.914 -36.248 -129.993 -11.1181 202.734 PRESSAVG: 48563000 2.6129 -5.241 -4.72473 -5.241 10.3605 7.40293 -4.72473 7.40293 2.56897 GPRESSAVG: 48563000 1.2542 -5.51995 -5.45845 -4.31353 8.91254 9.14261 -6.30499 6.955 3.89513 TIMING: 48563000 CPU: 64449.3, 0.00841292/step Wall: 64449.3, 0.00841292/step, 3.35816 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48563000 1847.9936 10434.1978 6804.0884 91.3583 -67867.6183 -563.3180 0.0000 0.0000 21984.4039 -27268.8943 310.6727 -49253.2982 -27096.0823 309.8188 -209.8162 -180.3275 311448.3330 5.1808 4.6873 PRESSURE: 48563500 -855.344 -151.299 -258.819 -151.299 -67.2244 76.5443 -258.819 76.5443 -164.224 GPRESSURE: 48563500 -634.051 -59.6864 -272.434 -184.755 -166.694 -54.4243 -83.7365 -59.2617 -114.912 PRESSAVG: 48563500 -40.2757 -46.2327 9.97034 -46.2327 32.715 8.19956 9.97034 8.19956 -33.2007 GPRESSAVG: 48563500 -40.589 -46.818 8.11231 -45.7659 34.3714 6.86814 9.97976 7.82876 -33.0522 TIMING: 48563500 CPU: 64453.5, 0.00836351/step Wall: 64453.5, 0.00836351/step, 3.33727 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48563500 1907.8970 10213.2801 6828.5298 88.1410 -67624.9077 -665.7280 0.0000 0.0000 21879.6997 -27373.0882 309.1931 -49252.7879 -27199.3109 309.4832 -362.2638 -305.2193 312970.1149 -13.5872 -13.0899 LDB: ============= START OF LOAD BALANCING ============== 64455.7 LDB: ============== END OF LOAD BALANCING =============== 64455.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64455.7 LDB: ============= START OF LOAD BALANCING ============== 64456 LDB: Largest compute 754 load 0.040130 is 13.5% of average load 0.296813 LDB: Average compute 0.010181 is 3.4% of average load 0.296813 LDB: TIME 64456 LOAD: AVG 0.296813 MAX 0.321125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.33 MB LDB: TIME 64456 LOAD: AVG 0.296813 MAX 0.321125 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: TIME 64456 LOAD: AVG 0.296813 MAX 0.312925 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.33 MB LDB: ============== END OF LOAD BALANCING =============== 64456 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64456 PRESSURE: 48564000 -5.31997 -129.703 390.778 -129.703 -71.3101 211.384 390.778 211.384 -210.925 GPRESSURE: 48564000 9.71728 -22.8589 399.702 -215.163 -92.2359 103.662 312.901 -23.1381 -190.154 PRESSAVG: 48564000 -38.6305 7.32908 -4.28858 7.32908 27.3596 -88.5911 -4.28858 -88.5911 -15.1137 GPRESSAVG: 48564000 -37.2087 6.04696 -1.59831 6.16705 28.3227 -90.1776 -5.71932 -90.599 -15.6028 TIMING: 48564000 CPU: 64457.7, 0.00842329/step Wall: 64457.7, 0.00842329/step, 3.35996 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48564000 1868.5760 10481.3080 6916.2507 88.6065 -67604.2894 -582.2965 0.0000 0.0000 21768.7685 -27063.0761 307.6255 -48831.8447 -26899.5890 310.0697 -95.8518 -90.8909 312064.2911 -8.7949 -8.1629 PRESSURE: 48564500 41.6994 195.794 -147.795 195.794 -554.148 299.571 -147.795 299.571 -413.228 GPRESSURE: 48564500 -51.7094 413.771 -149.083 390.254 -480.777 145.847 -198.333 344.936 -360.864 PRESSAVG: 48564500 -46.3282 -11.4909 66.5978 -11.4909 40.347 70.93 66.5978 70.93 -7.77352 GPRESSAVG: 48564500 -46.7784 -11.2659 63.3174 -12.201 41.1959 69.775 68.7104 71.7895 -6.82727 TIMING: 48564500 CPU: 64461.9, 0.00845121/step Wall: 64461.9, 0.00845121/step, 3.36992 hours remaining, 3852.328125 MB of memory in use. ENERGY: 48564500 1936.7622 10386.1989 6814.6593 74.2072 -67611.5157 -618.5735 0.0000 0.0000 21961.3633 -27056.8982 310.3471 -49018.2615 -26883.1981 311.1133 -308.5587 -297.7835 311652.9488 -4.5849 -4.1366 WRITING COORDINATES TO DCD FILE AT STEP 48565000 WRITING COORDINATES TO RESTART FILE AT STEP 48565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48565000 163.115 98.9854 -393.222 98.9854 -36.7477 -118.835 -393.222 -118.835 -167.585 GPRESSURE: 48565000 129.578 -60.3338 -462.229 62.2592 18.6617 -75.0632 -144.95 -124.908 -184.059 PRESSAVG: 48565000 38.0944 6.90036 4.21204 6.90036 39.7185 -4.87636 4.21204 -4.87636 34.2067 GPRESSAVG: 48565000 39.4832 5.91971 5.51772 7.71529 39.551 -5.93799 3.28687 -5.92724 32.1567 TIMING: 48565000 CPU: 64466.2, 0.00849966/step Wall: 64466.2, 0.00849966/step, 3.38806 hours remaining, 3852.460938 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: 48565000 1899.1249 10410.7262 6849.5686 88.9567 -67757.5422 -741.4944 0.0000 0.0000 22100.0788 -27150.5815 312.3074 -49250.6603 -26977.4039 310.9516 -13.7393 -11.9397 310113.3007 37.3399 37.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48565000 LDB: ============= START OF LOAD BALANCING ============== 64469.2 LDB: ============== END OF LOAD BALANCING =============== 64469.2 LDB: =============== DONE WITH MIGRATION ================ 64469.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64469.6 LDB: Largest compute 754 load 0.039107 is 13.2% of average load 0.297236 LDB: Average compute 0.010215 is 3.4% of average load 0.297236 LDB: TIME 64469.6 LOAD: AVG 0.297236 MAX 0.322543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64469.6 LOAD: AVG 0.297236 MAX 0.322543 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64469.6 LOAD: AVG 0.297236 MAX 0.313115 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64469.6 LDB: =============== DONE WITH MIGRATION ================ 64469.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48565500 -521.198 -428.208 -54.201 -428.208 293.733 224.903 -54.201 224.903 -36.4945 GPRESSURE: 48565500 -365.057 -440.536 -28.9802 -411.708 231.184 304.757 104.557 194.324 -113.442 PRESSAVG: 48565500 -18.053 12.2932 22.4218 12.2932 -20.3136 14.0399 22.4218 14.0399 -13.3209 GPRESSAVG: 48565500 -17.6066 12.0549 21.6141 11.3112 -21.3855 15.2344 22.6059 13.8547 -13.1568 TIMING: 48565500 CPU: 64470.4, 0.00852177/step Wall: 64470.4, 0.00852177/step, 3.39569 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48565500 1846.6966 10264.1969 6804.2769 82.3868 -68039.7875 -454.9522 0.0000 0.0000 22067.9900 -27429.1924 311.8539 -49497.1824 -27252.7829 309.4927 -87.9864 -82.4381 311786.6730 -17.2291 -17.3830 PRESSURE: 48566000 77.6209 212.317 -642.558 212.317 369.178 20.8417 -642.558 20.8417 235.743 GPRESSURE: 48566000 91.0621 236.118 -604.828 170.842 407.966 117.212 -676.052 -68.6573 225.862 PRESSAVG: 48566000 -111.866 -37.244 -3.80676 -37.244 59.4632 38.8618 -3.80676 38.8618 -13.914 GPRESSAVG: 48566000 -113.987 -35.0603 -3.78891 -37.8113 59.8711 38.2391 -5.6536 40.3596 -12.2596 TIMING: 48566000 CPU: 64474.6, 0.008404/step Wall: 64474.6, 0.008404/step, 3.34759 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48566000 1860.1620 10364.8758 6848.4989 92.1063 -67830.0401 -608.2848 0.0000 0.0000 21895.2911 -27377.3908 309.4134 -49272.6819 -27209.5694 309.9315 227.5143 241.6299 310676.3685 -22.1055 -22.1251 PRESSURE: 48566500 -556.528 -368.16 -85.9576 -368.16 -389.83 -88.0957 -85.9576 -88.0957 725.597 GPRESSURE: 48566500 -490.434 -192.641 93.3501 -451.597 -353.456 -69.6872 -8.25473 -183.004 640.195 PRESSAVG: 48566500 -54.0634 57.7252 -25.2961 57.7252 54.9633 -13.2192 -25.2961 -13.2192 18.5503 GPRESSAVG: 48566500 -54.0749 57.7493 -25.5239 57.7759 53.3708 -14.2966 -27.8352 -14.0329 20.1002 TIMING: 48566500 CPU: 64478.8, 0.00839852/step Wall: 64478.8, 0.00839852/step, 3.34424 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48566500 1886.5848 10256.4655 6847.5346 96.2069 -67770.1952 -613.5671 0.0000 0.0000 21806.6748 -27490.2959 308.1611 -49296.9706 -27313.6705 309.9158 -73.5872 -67.8984 311472.3737 6.4834 6.4654 LDB: ============= START OF LOAD BALANCING ============== 64482.7 LDB: ============== END OF LOAD BALANCING =============== 64482.7 LDB: =============== DONE WITH MIGRATION ================ 64482.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64483.1 LDB: Largest compute 952 load 0.041374 is 13.9% of average load 0.297351 LDB: Average compute 0.010223 is 3.4% of average load 0.297351 LDB: TIME 64483.1 LOAD: AVG 0.297351 MAX 0.320553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64483.1 LOAD: AVG 0.297351 MAX 0.320553 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64483.1 LOAD: AVG 0.297351 MAX 0.313384 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64483.1 LDB: =============== DONE WITH MIGRATION ================ 64483.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48567000 154.873 -166.066 80.4251 -166.066 -132.713 -276.073 80.4251 -276.073 -159.334 GPRESSURE: 48567000 190.027 -142.741 142.615 -152.863 -195.913 -294.352 74.6773 -206.631 -93.5837 PRESSAVG: 48567000 -65.6558 -27.2651 -3.15921 -27.2651 87.125 -92.667 -3.15921 -92.667 -5.04711 GPRESSAVG: 48567000 -63.3379 -25.4961 -5.31753 -28.2059 86.9702 -92.4836 0.0455373 -93.2777 -7.86315 TIMING: 48567000 CPU: 64483.1, 0.00847849/step Wall: 64483.1, 0.00847849/step, 3.37491 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48567000 1896.8203 10263.2871 6839.6149 89.1031 -67844.3418 -549.3053 0.0000 0.0000 21852.8047 -27452.0170 308.8130 -49304.8217 -27269.7562 308.8233 -45.7246 -33.1566 311372.1637 5.4740 5.2564 PRESSURE: 48567500 -160.062 -0.470573 71.3271 -0.470573 -277.962 64.3029 71.3271 64.3029 -186.877 GPRESSURE: 48567500 -146.233 102.065 198.709 87.5765 -75.3908 30.7117 133.259 -66.6826 -295.822 PRESSAVG: 48567500 -42.0443 2.93975 91.3563 2.93975 -33.4036 2.8604 91.3563 2.8604 -25.0734 GPRESSAVG: 48567500 -43.2214 0.659204 92.054 2.84994 -32.3089 3.12415 91.6633 2.59676 -24.3035 TIMING: 48567500 CPU: 64487.3, 0.00841949/step Wall: 64487.3, 0.00841949/step, 3.35025 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48567500 1894.7232 10413.0059 6914.8790 91.4803 -67520.4058 -752.7104 0.0000 0.0000 21942.9676 -27016.0601 310.0872 -48959.0278 -26844.2965 310.0105 -208.3005 -172.4820 312486.9455 -33.5071 -33.2779 PRESSURE: 48568000 33.0498 -277.899 23.6914 -277.899 -290.636 106.786 23.6914 106.786 -326.659 GPRESSURE: 48568000 -23.2693 -242.362 -58.0945 -286.42 -224.319 137.036 -54.5171 36.5979 -270.646 PRESSAVG: 48568000 -29.3047 -29.3847 27.0179 -29.3847 53.0124 -9.00917 27.0179 -9.00917 -12.1157 GPRESSAVG: 48568000 -29.2036 -28.4293 25.1354 -29.1566 54.4131 -8.27119 26.6396 -6.9199 -10.8939 TIMING: 48568000 CPU: 64491.5, 0.0084353/step Wall: 64491.5, 0.0084353/step, 3.35537 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48568000 1905.8832 10447.2031 6914.3205 90.6136 -67846.8589 -621.8287 0.0000 0.0000 22128.7768 -26981.8904 312.7129 -49110.6672 -26806.5991 312.2254 -194.7486 -172.7448 310876.6725 3.8640 4.7719 LDB: ============= START OF LOAD BALANCING ============== 64496.3 LDB: ============== END OF LOAD BALANCING =============== 64496.3 LDB: =============== DONE WITH MIGRATION ================ 64496.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64496.6 LDB: Largest compute 131 load 0.039315 is 13.2% of average load 0.297193 LDB: Average compute 0.010196 is 3.4% of average load 0.297193 LDB: TIME 64496.6 LOAD: AVG 0.297193 MAX 0.327249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64496.6 LOAD: AVG 0.297193 MAX 0.327249 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64496.6 LOAD: AVG 0.297193 MAX 0.313436 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64496.6 LDB: =============== DONE WITH MIGRATION ================ 64496.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48568500 216.774 35.9139 201.935 35.9139 -459.417 146.723 201.935 146.723 -750.696 GPRESSURE: 48568500 217.79 -33.1096 242.572 94.4619 -459.118 94.0455 51.2643 94.5677 -704.848 PRESSAVG: 48568500 -19.1565 30.1962 10.3038 30.1962 7.36461 -42.7844 10.3038 -42.7844 25.2434 GPRESSAVG: 48568500 -20.9039 28.6582 9.51598 28.3647 7.73621 -42.7274 12.5568 -43.3448 25.1197 TIMING: 48568500 CPU: 64495.7, 0.00847012/step Wall: 64495.7, 0.00847012/step, 3.36805 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48568500 1892.0453 10396.6591 6836.4514 84.6841 -67695.9184 -702.0274 0.0000 0.0000 21891.7105 -27296.3954 309.3628 -49188.1059 -27128.2806 311.0388 -331.1132 -315.3921 311216.0407 4.4838 3.9840 PRESSURE: 48569000 -535.398 95.4373 -211.384 95.4373 214.536 -97.7774 -211.384 -97.7774 -520.598 GPRESSURE: 48569000 -415.628 41.449 -253.653 28.494 203.367 -278.574 -133.346 -166.251 -550.057 PRESSAVG: 48569000 20.3077 -34.1378 64.4216 -34.1378 -9.17786 -20.8298 64.4216 -20.8298 -21.9778 GPRESSAVG: 48569000 20.3747 -31.8711 63.6359 -34.8288 -9.25021 -20.7658 61.2661 -18.3696 -21.2343 TIMING: 48569000 CPU: 64499.9, 0.00843346/step Wall: 64499.9, 0.00843346/step, 3.3523 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48569000 1842.8127 10491.1335 6825.1080 80.7916 -67458.5540 -688.3163 0.0000 0.0000 21881.0558 -27025.9687 309.2122 -48907.0245 -26854.4115 310.2316 -280.4868 -254.1060 312468.4319 -3.6160 -3.3699 PRESSURE: 48569500 -17.1008 -97.7638 -0.866957 -97.7638 178.1 -98.6029 -0.866957 -98.6029 173.98 GPRESSURE: 48569500 25.3287 -133.401 213.632 -376.219 131.781 11.8172 27.7286 -27.2839 226.969 PRESSAVG: 48569500 -39.5423 -31.4449 -6.88451 -31.4449 63.906 -11.7242 -6.88451 -11.7242 -2.70349 GPRESSAVG: 48569500 -38.0127 -32.85 -6.20193 -30.6219 64.3572 -12.9688 -6.42477 -13.4567 -2.31605 TIMING: 48569500 CPU: 64504.2, 0.00844445/step Wall: 64504.2, 0.00844445/step, 3.3555 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48569500 1880.4053 10338.7238 6860.5080 82.5510 -67719.1671 -639.8635 0.0000 0.0000 22010.2033 -27186.6391 311.0373 -49196.8424 -27017.1716 310.4720 111.6599 128.0260 312039.6540 7.2201 8.0095 LDB: ============= START OF LOAD BALANCING ============== 64509.7 LDB: ============== END OF LOAD BALANCING =============== 64509.7 LDB: =============== DONE WITH MIGRATION ================ 64509.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64510.1 LDB: Largest compute 754 load 0.045333 is 15.3% of average load 0.297120 LDB: Average compute 0.010218 is 3.4% of average load 0.297120 LDB: TIME 64510.1 LOAD: AVG 0.29712 MAX 0.322463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64510.1 LOAD: AVG 0.29712 MAX 0.322463 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64510.1 LOAD: AVG 0.29712 MAX 0.313363 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64510.1 LDB: =============== DONE WITH MIGRATION ================ 64510.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48570000 -17.4135 146.413 -242.79 146.413 164.577 267.705 -242.79 267.705 320.608 GPRESSURE: 48570000 11.2049 204.434 -167.15 -120.706 181.073 242.579 -208.128 310.089 330.052 PRESSAVG: 48570000 -73.094 -6.89502 -22.7835 -6.89502 43.3138 23.7947 -22.7835 23.7947 -5.5847 GPRESSAVG: 48570000 -73.5355 -6.85432 -23.874 -6.47045 42.0759 23.6332 -26.3989 22.9145 -4.11054 TIMING: 48570000 CPU: 64508.4, 0.00843848/step Wall: 64508.4, 0.00843848/step, 3.35195 hours remaining, 3852.460938 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: 48570000 1867.7155 10374.3621 6880.6299 79.8241 -67737.0674 -637.0166 0.0000 0.0000 21986.2992 -27185.2532 310.6995 -49171.5524 -27007.4608 310.7275 155.9238 174.1102 311024.2000 -11.7883 -11.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48570000 WRITING COORDINATES TO DCD FILE AT STEP 48570000 WRITING COORDINATES TO RESTART FILE AT STEP 48570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48570500 7.63677 -329.761 -276.215 -329.761 497.526 -127.47 -276.215 -127.47 294.18 GPRESSURE: 48570500 145.38 -160.684 -346.825 -293.005 402.918 -103.52 -429.551 -243.078 306.473 PRESSAVG: 48570500 -16.2263 9.41835 -70.1127 9.41835 -7.77102 11.9054 -70.1127 11.9054 -27.7115 GPRESSAVG: 48570500 -18.8533 11.2356 -70.7055 8.44741 -7.27114 13.9492 -67.0727 10.3714 -26.6072 TIMING: 48570500 CPU: 64512.6, 0.0084136/step Wall: 64512.6, 0.0084136/step, 3.3409 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48570500 1849.7660 10248.7159 6866.8861 77.5276 -67612.3310 -537.9773 0.0000 0.0000 21954.8162 -27152.5965 310.2546 -49107.4127 -26982.9375 310.3883 266.4477 284.9235 312395.6294 -17.2363 -17.5772 PRESSURE: 48571000 -211.173 120.302 77.3307 120.302 -589.985 -31.2947 77.3307 -31.2947 15.6448 GPRESSURE: 48571000 -23.6796 -42.8017 131.546 26.9489 -620.642 50.3897 197.155 129.066 -37.6294 PRESSAVG: 48571000 14.5763 -20.0801 -53.5185 -20.0801 -73.3449 -79.0375 -53.5185 -79.0375 -10.023 GPRESSAVG: 48571000 14.6419 -20.7656 -52.5789 -20.4806 -74.1691 -79.5967 -52.9487 -80.3514 -10.7803 TIMING: 48571000 CPU: 64516.8, 0.00839446/step Wall: 64516.8, 0.00839446/step, 3.33213 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48571000 1867.0165 10180.6460 6820.1731 75.1131 -67437.2257 -773.8386 0.0000 0.0000 22065.7327 -27202.3828 311.8220 -49268.1155 -27026.8264 310.3272 -261.8377 -227.3170 311816.4288 -22.9305 -23.4358 PRESSURE: 48571500 -411.493 248.765 246.886 248.765 -113.387 -68.6677 246.886 -68.6677 -179.939 GPRESSURE: 48571500 -468.25 565.734 239.06 205.683 -91.7458 4.94264 287.391 -89.4423 -141.573 PRESSAVG: 48571500 -6.85465 59.9364 34.4762 59.9364 -50.2622 -25.327 34.4762 -25.327 9.75684 GPRESSAVG: 48571500 -7.43201 56.9203 35.4454 57.4633 -50.755 -26.5387 35.1011 -23.6074 9.84149 TIMING: 48571500 CPU: 64521, 0.00841948/step Wall: 64521, 0.00841948/step, 3.3409 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48571500 1867.2304 10233.2329 6868.2602 78.8581 -67550.3951 -645.6881 0.0000 0.0000 22017.1353 -27131.3663 311.1353 -49148.5016 -26965.9670 310.5977 -234.9396 -233.8562 311711.7007 -15.7867 -16.1152 LDB: ============= START OF LOAD BALANCING ============== 64523.2 LDB: ============== END OF LOAD BALANCING =============== 64523.2 LDB: =============== DONE WITH MIGRATION ================ 64523.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64523.6 LDB: Largest compute 754 load 0.042911 is 14.4% of average load 0.298093 LDB: Average compute 0.010229 is 3.4% of average load 0.298093 LDB: TIME 64523.6 LOAD: AVG 0.298093 MAX 0.322602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64523.6 LOAD: AVG 0.298093 MAX 0.322602 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64523.6 LOAD: AVG 0.298093 MAX 0.31408 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64523.6 LDB: =============== DONE WITH MIGRATION ================ 64523.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48572000 -0.843252 -142.608 93.4899 -142.608 -239.374 114.113 93.4899 114.113 251.582 GPRESSURE: 48572000 -121.877 -94.0545 113.949 -24.9309 -82.4697 224.954 -5.65934 39.5819 245.338 PRESSAVG: 48572000 -46.9259 3.72985 -32.5589 3.72985 -19.9611 -44.4931 -32.5589 -44.4931 0.626101 GPRESSAVG: 48572000 -46.0149 5.65929 -34.2074 3.77474 -19.9704 -45.5606 -32.643 -45.2572 0.489087 TIMING: 48572000 CPU: 64525.2, 0.00839952/step Wall: 64525.2, 0.00839952/step, 3.33181 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48572000 1840.6360 10341.8045 6850.6779 96.6566 -67680.0419 -642.3117 0.0000 0.0000 22019.4985 -27173.0801 311.1687 -49192.5785 -27001.4802 310.6452 3.7885 13.6636 310278.3759 -22.0869 -21.8321 PRESSURE: 48572500 117.609 -145.42 -16.6839 -145.42 525.718 27.2461 -16.6839 27.2461 -281.817 GPRESSURE: 48572500 182.312 -33.5995 -171.398 -43.0816 535.943 34.0045 0.981878 -139.59 -280.342 PRESSAVG: 48572500 -24.7018 5.65515 -34.801 5.65515 53.8773 64.5043 -34.801 64.5043 27.2741 GPRESSAVG: 48572500 -25.7202 7.43882 -34.9896 3.22243 53.9405 63.4664 -35.7983 65.1394 28.3141 TIMING: 48572500 CPU: 64529.4, 0.0084194/step Wall: 64529.4, 0.0084194/step, 3.33853 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48572500 1878.0312 10245.2368 6817.3796 71.9567 -67652.6037 -584.1312 0.0000 0.0000 22001.2213 -27222.9092 310.9104 -49224.1306 -27052.3205 309.9210 120.5034 145.9709 310228.2514 18.8166 18.8448 PRESSURE: 48573000 121.173 -261.466 129.385 -261.466 -193.67 -58.2337 129.385 -58.2337 160.907 GPRESSURE: 48573000 124.511 -303.294 114.802 -150.007 9.07629 178.274 194.872 44.4891 -17.5217 PRESSAVG: 48573000 -166.449 41.4702 -9.37587 41.4702 143.917 38.9083 -9.37587 38.9083 12.7873 GPRESSAVG: 48573000 -169.368 43.8186 -7.21275 41.1496 145.781 39.2454 -11.0972 39.7474 12.5443 TIMING: 48573000 CPU: 64533.6, 0.00838336/step Wall: 64533.6, 0.00838335/step, 3.32307 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48573000 1834.2464 10415.1737 6797.0819 95.0788 -67490.7382 -838.1550 0.0000 0.0000 21792.5722 -27394.7403 307.9618 -49187.3125 -27227.0785 309.5115 29.4703 38.6884 309928.5890 -3.2480 -3.6807 LDB: ============= START OF LOAD BALANCING ============== 64536.7 LDB: ============== END OF LOAD BALANCING =============== 64536.7 LDB: =============== DONE WITH MIGRATION ================ 64536.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64537 LDB: Largest compute 754 load 0.041800 is 14.0% of average load 0.297556 LDB: Average compute 0.010228 is 3.4% of average load 0.297556 LDB: TIME 64537 LOAD: AVG 0.297556 MAX 0.322946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64537 LOAD: AVG 0.297556 MAX 0.322946 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64537 LOAD: AVG 0.297556 MAX 0.313508 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64537 LDB: =============== DONE WITH MIGRATION ================ 64537 Info: useSync: 1 useProxySync: 0 PRESSURE: 48573500 -157.844 -111.54 -213.482 -111.54 411.225 -102.113 -213.482 -102.113 -355.784 GPRESSURE: 48573500 -86.8218 -154.798 -45.3799 113.741 359.371 -134.133 -355.16 -50.807 -375.606 PRESSAVG: 48573500 15.0047 -33.0322 -75.2972 -33.0322 -12.2962 26.2991 -75.2972 26.2991 21.5889 GPRESSAVG: 48573500 18.7007 -33.9853 -76.429 -32.6594 -12.0265 26.6432 -75.8576 25.2487 22.1827 TIMING: 48573500 CPU: 64537.8, 0.00841951/step Wall: 64537.8, 0.00841951/step, 3.33623 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48573500 1826.9291 10406.1417 6875.2639 75.5341 -67772.3473 -646.6286 0.0000 0.0000 21855.5592 -27379.5479 308.8519 -49235.1071 -27213.4766 309.9333 -34.1344 -34.3522 310960.7274 8.0991 9.6189 PRESSURE: 48574000 498.206 22.9579 129.43 22.9579 -94.9823 -231.181 129.43 -231.181 559.579 GPRESSURE: 48574000 526.925 -117.704 -34.9125 160.41 -27.1356 -211.253 -85.5738 -161.98 524.087 PRESSAVG: 48574000 1.86018 41.9137 -15.8499 41.9137 8.60675 12.7767 -15.8499 12.7767 -6.03159 GPRESSAVG: 48574000 1.29827 41.9357 -18.302 42.935 10.2058 13.0525 -14.994 11.8922 -4.83512 TIMING: 48574000 CPU: 64542, 0.00841292/step Wall: 64542, 0.00841292/step, 3.33245 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48574000 1882.7334 10460.5503 6883.0234 80.9135 -67753.6256 -746.2568 0.0000 0.0000 22032.9437 -27159.7182 311.3587 -49192.6619 -26987.8399 310.8429 320.9343 341.2922 310268.7850 1.4784 2.2230 PRESSURE: 48574500 -746.481 -130.123 164.468 -130.123 -451.885 -299.507 164.468 -299.507 -301.214 GPRESSURE: 48574500 -822.286 -242.602 210.33 -140.398 -429.267 -266.813 116.213 -269.499 -216.163 PRESSAVG: 48574500 -11.6998 26.0807 1.44999 26.0807 30.8714 -0.333334 1.44999 -0.333334 4.0424 GPRESSAVG: 48574500 -11.1422 24.4084 2.99248 25.1616 30.7383 0.87882 0.423261 0.121251 4.75172 TIMING: 48574500 CPU: 64546.2, 0.00847592/step Wall: 64546.2, 0.00847592/step, 3.35623 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48574500 1885.8408 10304.1674 6940.5821 83.3021 -67870.2250 -720.0362 0.0000 0.0000 21915.9934 -27460.3754 309.7060 -49376.3689 -27287.6758 311.1429 -499.8600 -489.2388 311286.5923 7.7380 8.1159 LDB: ============= START OF LOAD BALANCING ============== 64550.2 LDB: ============== END OF LOAD BALANCING =============== 64550.2 LDB: =============== DONE WITH MIGRATION ================ 64550.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64550.5 LDB: Largest compute 131 load 0.041492 is 13.9% of average load 0.298751 LDB: Average compute 0.010284 is 3.4% of average load 0.298751 LDB: TIME 64550.5 LOAD: AVG 0.298751 MAX 0.321621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64550.5 LOAD: AVG 0.298751 MAX 0.321621 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64550.5 LOAD: AVG 0.298751 MAX 0.315116 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64550.5 LDB: =============== DONE WITH MIGRATION ================ 64550.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48575000 WRITING COORDINATES TO RESTART FILE AT STEP 48575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48575000 -432.138 213.945 245.457 213.945 237.1 -388.921 245.457 -388.921 -506.322 GPRESSURE: 48575000 -330.016 138.863 236.776 15.4302 67.7023 -330.054 198.157 -320.464 -357.11 PRESSAVG: 48575000 -26.4196 -48.2041 -44.0965 -48.2041 -3.07713 27.2498 -44.0965 27.2498 -5.06411 GPRESSAVG: 48575000 -25.5959 -48.0058 -43.9295 -49.2301 -4.57473 29.2803 -41.2626 27.7948 -3.53136 TIMING: 48575000 CPU: 64550.5, 0.00850023/step Wall: 64550.5, 0.00850023/step, 3.36467 hours remaining, 3852.460938 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: 48575000 1865.3155 10322.6266 6855.0096 81.7218 -67869.0696 -693.2356 0.0000 0.0000 21852.9740 -27584.6577 308.8154 -49437.6317 -27410.4148 308.5798 -233.7866 -206.4746 311102.4905 -11.5203 -11.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48575000 PRESSURE: 48575500 224.358 34.5191 289.912 34.5191 777.849 -54.0659 289.912 -54.0659 669.733 GPRESSURE: 48575500 406.838 3.94466 272.4 146.361 688.652 107.547 228.042 -55.1943 593.48 PRESSAVG: 48575500 -82.0459 16.443 30.874 16.443 21.1737 6.8334 30.874 6.8334 15.7639 GPRESSAVG: 48575500 -82.2706 16.2752 32.0842 17.1165 20.9351 5.86118 30.7682 9.14679 16.0074 TIMING: 48575500 CPU: 64554.7, 0.00839393/step Wall: 64554.7, 0.00839393/step, 3.32143 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48575500 1822.6002 10378.1424 6838.7356 85.2167 -68030.1337 -487.4627 0.0000 0.0000 21996.1140 -27396.7875 310.8382 -49392.9015 -27227.7834 309.1633 557.3130 562.9900 310701.9417 -15.0361 -15.1094 PRESSURE: 48576000 -239.282 -211.39 200.531 -211.39 328.091 -45.8132 200.531 -45.8132 -193.202 GPRESSURE: 48576000 -183.305 -291.23 284.902 -274.014 215.86 54.8119 190.478 -192.534 -191.674 PRESSAVG: 48576000 -47.3331 -22.0448 5.05399 -22.0448 -19.2743 20.7405 5.05399 20.7405 2.11015 GPRESSAVG: 48576000 -47.0045 -22.2942 4.38716 -20.2945 -19.2238 20.633 6.1287 21.1568 2.27196 TIMING: 48576000 CPU: 64558.9, 0.00838436/step Wall: 64558.9, 0.00838436/step, 3.31648 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48576000 1829.3596 10205.9758 6838.6171 84.9026 -67712.6392 -737.0268 0.0000 0.0000 21902.4961 -27588.3147 309.5152 -49490.8108 -27414.4030 308.9604 -34.7976 -53.0397 311110.3887 -21.4991 -21.3188 LDB: ============= START OF LOAD BALANCING ============== 64563.6 LDB: ============== END OF LOAD BALANCING =============== 64563.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64563.6 LDB: ============= START OF LOAD BALANCING ============== 64564 LDB: Largest compute 131 load 0.043014 is 14.5% of average load 0.297075 LDB: Average compute 0.010171 is 3.4% of average load 0.297075 LDB: TIME 64564 LOAD: AVG 0.297075 MAX 0.328729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64564 LOAD: AVG 0.297075 MAX 0.328729 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64564 LOAD: AVG 0.297075 MAX 0.313353 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64564 LDB: =============== DONE WITH MIGRATION ================ 64564 Info: useSync: 1 useProxySync: 0 PRESSURE: 48576500 -248.651 151.743 92.8413 151.743 -307.261 233.142 92.8413 233.142 -15.0568 GPRESSURE: 48576500 -279.633 37.7514 126.825 230.366 -283.491 175.715 37.9777 131.076 41.328 PRESSAVG: 48576500 3.50862 93.3477 -102.07 93.3477 -6.5692 16.858 -102.07 16.858 17.2598 GPRESSAVG: 48576500 5.43091 92.5314 -102.787 93.3484 -8.3047 17.6198 -103.136 16.2414 16.7549 TIMING: 48576500 CPU: 64563.1, 0.00845185/step Wall: 64563.1, 0.00845185/step, 3.342 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48576500 1810.6578 10372.9401 6828.5835 84.3790 -67737.0005 -568.7001 0.0000 0.0000 21887.4534 -27321.6868 309.3027 -49209.1403 -27150.7027 308.8343 -190.3229 -173.9319 313318.2663 4.7331 4.6270 PRESSURE: 48577000 -109.509 -270.259 -371.725 -270.259 -109.078 -80.5965 -371.725 -80.5965 -39.5817 GPRESSURE: 48577000 -84.8802 -232.611 -223.183 -170.084 -147.051 -144.742 -287.958 -185.848 12.2174 PRESSAVG: 48577000 -18.4139 -21.449 -48.92 -21.449 34.9829 36.0734 -48.92 36.0734 5.45498 GPRESSAVG: 48577000 -21.8981 -19.1978 -48.1848 -21.3798 37.1656 32.7075 -48.378 36.7919 4.92903 TIMING: 48577000 CPU: 64567.3, 0.00838873/step Wall: 64567.3, 0.00838873/step, 3.31588 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48577000 1841.0697 10449.2351 6799.7716 83.2513 -67814.5743 -562.6237 0.0000 0.0000 21912.5051 -27291.3651 309.6567 -49203.8703 -27116.2442 310.3785 -86.0561 -73.2379 311170.7461 7.3413 6.7322 PRESSURE: 48577500 -58.1531 -257.663 90.5742 -257.663 -535.422 115.219 90.5742 115.219 -56.9086 GPRESSURE: 48577500 -94.1421 -178.607 305.255 -358.066 -493.451 0.424445 -170.185 36.0297 -50.6512 PRESSAVG: 48577500 -20.238 -7.27514 -13.5446 -7.27514 -30.6297 2.85597 -13.5446 2.85597 -27.8212 GPRESSAVG: 48577500 -20.3678 -7.69394 -13.6277 -9.1828 -32.546 1.1342 -14.7435 2.53118 -27.5512 TIMING: 48577500 CPU: 64571.5, 0.0083748/step Wall: 64571.5, 0.0083748/step, 3.30921 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48577500 1850.7905 10309.2134 6797.0630 67.3087 -67934.9060 -450.6917 0.0000 0.0000 21834.9224 -27526.2997 308.5603 -49361.2222 -27352.0626 309.7858 -216.8280 -212.7480 311063.5912 -26.2296 -26.8216 LDB: ============= START OF LOAD BALANCING ============== 64577.1 LDB: ============== END OF LOAD BALANCING =============== 64577.1 LDB: =============== DONE WITH MIGRATION ================ 64577.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64577.4 LDB: Largest compute 754 load 0.044619 is 15.0% of average load 0.297236 LDB: Average compute 0.010209 is 3.4% of average load 0.297236 LDB: TIME 64577.4 LOAD: AVG 0.297236 MAX 0.319721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64577.4 LOAD: AVG 0.297236 MAX 0.319721 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64577.4 LOAD: AVG 0.297236 MAX 0.312347 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64577.4 LDB: =============== DONE WITH MIGRATION ================ 64577.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48578000 309.614 -357.183 211.196 -357.183 -260.958 39.6691 211.196 39.6691 422.419 GPRESSURE: 48578000 373.841 -282.234 139.673 -321.458 -188.666 230.241 284.421 -263.542 415.14 PRESSAVG: 48578000 -71.9858 26.621 -29.4376 26.621 25.2805 -23.9611 -29.4376 -23.9611 -3.293 GPRESSAVG: 48578000 -70.4829 27.3971 -30.1421 27.2067 24.1786 -22.2476 -29.0443 -23.5395 -3.21621 TIMING: 48578000 CPU: 64575.7, 0.00841219/step Wall: 64575.7, 0.00841219/step, 3.32281 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48578000 1830.6292 10315.4605 6824.2931 87.2764 -67944.8144 -437.8024 0.0000 0.0000 21845.5912 -27479.3664 308.7111 -49324.9576 -27315.8761 308.5938 157.0251 200.1050 312393.4434 -16.6661 -16.5068 PRESSURE: 48578500 -39.828 115.291 -416.939 115.291 -481.193 123.333 -416.939 123.333 323.593 GPRESSURE: 48578500 -17.6423 143.072 -462.449 214.64 -349.714 123.489 -501.895 148.679 247.246 PRESSAVG: 48578500 -41.723 28.1557 -46.7726 28.1557 10.0663 4.61176 -46.7726 4.61176 -6.2135 GPRESSAVG: 48578500 -41.2458 29.161 -47.3426 28.0985 10.727 3.50286 -46.3319 5.36785 -7.85221 TIMING: 48578500 CPU: 64579.9, 0.00838232/step Wall: 64579.9, 0.00838232/step, 3.30985 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48578500 1850.8004 10361.5844 6857.2454 81.3593 -67647.5007 -773.5129 0.0000 0.0000 21984.0425 -27285.9817 310.6676 -49270.0242 -27122.1071 309.5205 -65.8092 -40.0367 311305.7483 -12.6234 -12.7904 PRESSURE: 48579000 274.593 168.977 -182.274 168.977 529.94 -56.7247 -182.274 -56.7247 152.298 GPRESSURE: 48579000 270.746 163.256 -69.6424 314.54 565.04 -92.6503 -256.883 72.3879 167.422 PRESSAVG: 48579000 -50.874 43.0359 -33.138 43.0359 74.2533 45.3254 -33.138 45.3254 55.3603 GPRESSAVG: 48579000 -50.3546 42.1327 -32.5515 41.2638 74.4782 44.1763 -32.6115 42.9391 56.8955 TIMING: 48579000 CPU: 64584.1, 0.00847724/step Wall: 64584.1, 0.00847724/step, 3.34615 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48579000 1805.7201 10499.4353 6829.6884 81.6905 -67814.5057 -613.1075 0.0000 0.0000 21805.9208 -27405.1582 308.1505 -49211.0790 -27243.0132 310.6186 318.9436 334.4028 310020.5018 26.2466 27.0064 PRESSURE: 48579500 79.2909 -450.13 75.444 -450.13 -151.796 303.492 75.444 303.492 361.623 GPRESSURE: 48579500 -155.209 -324.88 23.2647 -411.174 54.5276 342.834 145.692 150.438 498.857 PRESSAVG: 48579500 1.16706 17.4416 77.6006 17.4416 38.8785 47.1313 77.6006 47.1313 3.23427 GPRESSAVG: 48579500 0.794439 15.9838 75.6733 19.7435 39.7093 46.05 75.9794 48.5212 1.72752 TIMING: 48579500 CPU: 64588.4, 0.0085035/step Wall: 64588.4, 0.00850351/step, 3.35534 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48579500 1900.8501 10277.6956 6849.5854 82.9651 -67998.4802 -435.5290 0.0000 0.0000 21949.8012 -27373.1118 310.1837 -49322.9130 -27197.7827 310.0733 96.3728 132.7253 310942.9221 14.4266 14.0771 LDB: ============= START OF LOAD BALANCING ============== 64590.6 LDB: ============== END OF LOAD BALANCING =============== 64590.6 LDB: =============== DONE WITH MIGRATION ================ 64590.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64591 LDB: Largest compute 754 load 0.041276 is 13.8% of average load 0.298604 LDB: Average compute 0.010233 is 3.4% of average load 0.298604 LDB: TIME 64591 LOAD: AVG 0.298604 MAX 0.327288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64591 LOAD: AVG 0.298604 MAX 0.327288 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64591 LOAD: AVG 0.298604 MAX 0.314677 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64591 LDB: =============== DONE WITH MIGRATION ================ 64591 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48580000 WRITING COORDINATES TO RESTART FILE AT STEP 48580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48580000 440.048 -3.05359 -317.153 -3.05359 -10.1386 -377.47 -317.153 -377.47 619.787 GPRESSURE: 48580000 536.755 -265.783 -524.974 178.497 -67.5679 -310.632 -153.336 -369.534 648.623 PRESSAVG: 48580000 -17.6551 1.12068 -6.648 1.12068 38.1264 68.2575 -6.648 68.2575 -24.6851 GPRESSAVG: 48580000 -20.1339 3.26844 -7.34564 -2.79662 37.4576 67.2849 -4.78427 65.7553 -22.7826 TIMING: 48580000 CPU: 64592.6, 0.00845793/step Wall: 64592.6, 0.00845793/step, 3.33619 hours remaining, 3852.460938 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: 48580000 1811.8964 10336.1484 6876.7744 83.7664 -67946.8388 -610.1734 0.0000 0.0000 22109.2990 -27339.1275 312.4377 -49448.4265 -27163.3711 309.7153 349.8987 372.6034 310308.2172 -1.4046 -1.8196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48580000 PRESSURE: 48580500 257.791 -369.793 -261.508 -369.793 214.287 110.474 -261.508 110.474 110.886 GPRESSURE: 48580500 356.001 -280.844 -276.625 -431.607 120.535 161.223 -90.2379 255.418 141.407 PRESSAVG: 48580500 16.2775 6.24225 -65.1437 6.24225 -7.30114 -28.6056 -65.1437 -28.6056 11.2974 GPRESSAVG: 48580500 16.6965 7.53945 -63.2643 7.06296 -5.92762 -27.4372 -64.6745 -27.468 11.7927 TIMING: 48580500 CPU: 64596.8, 0.00842421/step Wall: 64596.8, 0.00842421/step, 3.32171 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48580500 1855.3479 10302.7683 6838.8782 74.7209 -67996.1543 -388.9769 0.0000 0.0000 21893.6367 -27419.7791 309.3900 -49313.4159 -27254.5080 309.8393 194.3213 205.9809 311647.5063 6.7579 7.5205 PRESSURE: 48581000 -245.007 336.057 181.428 336.057 -449.884 -109.148 181.428 -109.148 -286.814 GPRESSURE: 48581000 -257.615 271.858 41.9393 451.608 -379.722 -56.4164 180.574 -139.27 -278.009 PRESSAVG: 48581000 -50.0654 -33.13 43.3462 -33.13 77.7527 64.9156 43.3462 64.9156 -19.3339 GPRESSAVG: 48581000 -49.9816 -34.2584 42.1634 -32.3793 77.0219 62.8189 44.2641 65.7593 -20.3633 TIMING: 48581000 CPU: 64601, 0.00840087/step Wall: 64601, 0.00840087/step, 3.31134 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48581000 1863.3944 10371.2466 6867.3168 73.8194 -67704.0151 -787.7146 0.0000 0.0000 21976.6281 -27339.3243 310.5628 -49315.9524 -27166.4427 309.9730 -327.2349 -305.1152 311646.5364 2.7845 2.2257 LDB: ============= START OF LOAD BALANCING ============== 64604.1 LDB: ============== END OF LOAD BALANCING =============== 64604.1 LDB: =============== DONE WITH MIGRATION ================ 64604.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64604.4 LDB: Largest compute 754 load 0.040336 is 13.5% of average load 0.297938 LDB: Average compute 0.010221 is 3.4% of average load 0.297938 LDB: TIME 64604.4 LOAD: AVG 0.297938 MAX 0.327885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64604.4 LOAD: AVG 0.297938 MAX 0.327885 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64604.4 LOAD: AVG 0.297938 MAX 0.313977 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64604.4 LDB: =============== DONE WITH MIGRATION ================ 64604.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48581500 -418.878 276.56 135.541 276.56 97.2271 -153.766 135.541 -153.766 -144.065 GPRESSURE: 48581500 -151.597 134.078 30.7448 267.131 -6.78303 -138.441 236.123 -205.127 -238.235 PRESSAVG: 48581500 -60.9628 37.6999 67.0917 37.6999 22.877 61.962 67.0917 61.962 -26.417 GPRESSAVG: 48581500 -62.6873 38.5152 68.4837 35.4914 23.5254 61.8933 69.9098 64.472 -27.6675 TIMING: 48581500 CPU: 64605.2, 0.00843141/step Wall: 64605.2, 0.00843141/step, 3.32221 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48581500 1839.2346 10406.4471 6855.5072 88.3523 -67530.7907 -676.8434 0.0000 0.0000 21793.8049 -27224.2880 307.9793 -49018.0929 -27057.7852 310.4848 -155.2389 -132.2048 310947.1438 -21.5009 -22.2765 PRESSURE: 48582000 735.571 142.007 327.819 142.007 187.286 173.108 327.819 173.108 825.227 GPRESSURE: 48582000 684.868 196.213 146.07 101.951 307.972 254.321 137.123 133.554 743.266 PRESSAVG: 48582000 7.2075 48.0259 32.0665 48.0259 34.3872 -31.2083 32.0665 -31.2083 -14.878 GPRESSAVG: 48582000 6.51908 49.2867 32.9065 49.1375 35.7537 -31.898 27.6513 -31.7668 -15.8121 TIMING: 48582000 CPU: 64609.5, 0.00847076/step Wall: 64609.5, 0.00847076/step, 3.33654 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48582000 1911.4360 10412.1800 6802.7605 91.2683 -67595.6096 -672.1976 0.0000 0.0000 22055.1900 -26994.9723 311.6730 -49050.1624 -26823.6039 311.2406 582.6948 578.7022 311221.2926 8.9055 8.8202 PRESSURE: 48582500 610.627 -77.9941 -490.735 -77.9941 -177.102 -313.314 -490.735 -313.314 0.00361916 GPRESSURE: 48582500 614.754 -45.2954 -187.24 -21.3851 -127.068 -293.985 -320.187 -390.025 -30.7306 PRESSAVG: 48582500 19.5376 30.0238 -10.7508 30.0238 47.4585 -3.49493 -10.7508 -3.49493 -20.0066 GPRESSAVG: 48582500 21.2355 27.5236 -10.7648 29.6149 45.8931 -2.67903 -7.56619 -6.35143 -19.2735 TIMING: 48582500 CPU: 64613.7, 0.00846415/step Wall: 64613.7, 0.00846415/step, 3.33276 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48582500 1866.6880 10456.0908 6826.3465 85.7294 -67922.7115 -708.6388 0.0000 0.0000 22152.6415 -27243.8539 313.0502 -49396.4955 -27074.0973 311.3709 144.5097 152.3182 309337.4862 15.6632 15.9517 LDB: ============= START OF LOAD BALANCING ============== 64617.6 LDB: ============== END OF LOAD BALANCING =============== 64617.6 LDB: =============== DONE WITH MIGRATION ================ 64617.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64618 LDB: Largest compute 754 load 0.040522 is 13.6% of average load 0.298730 LDB: Average compute 0.010250 is 3.4% of average load 0.298730 LDB: TIME 64618 LOAD: AVG 0.29873 MAX 0.319059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64618 LOAD: AVG 0.29873 MAX 0.319059 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64618 LOAD: AVG 0.29873 MAX 0.314782 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64618 LDB: =============== DONE WITH MIGRATION ================ 64618 Info: useSync: 1 useProxySync: 0 PRESSURE: 48583000 234.454 -40.9101 258.896 -40.9101 328.831 31.9608 258.896 31.9608 -257.445 GPRESSURE: 48583000 173.554 28.9239 96.1136 43.8069 320.408 -43.0486 306.495 13.398 -153.597 PRESSAVG: 48583000 18.9962 -1.0701 23.1341 -1.0701 -82.4049 23.0408 23.1341 23.0408 39.4213 GPRESSAVG: 48583000 17.3783 -0.235064 21.9726 -0.747241 -82.4666 23.2341 21.5851 23.5497 39.1187 TIMING: 48583000 CPU: 64617.9, 0.00848306/step Wall: 64617.9, 0.00848306/step, 3.33903 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48583000 1859.9817 10454.7417 6891.0177 91.3515 -67907.7891 -563.9029 0.0000 0.0000 22061.3493 -27113.2502 311.7601 -49174.5994 -26938.4717 310.8701 101.9466 113.4550 311122.1211 -7.9958 -8.6565 PRESSURE: 48583500 517.609 -202.576 -320.627 -202.576 476.416 139.351 -320.627 139.351 547.458 GPRESSURE: 48583500 455.309 -293.466 -366.005 -307.013 686.811 24.2672 -124.866 167.138 460.031 PRESSAVG: 48583500 50.1864 -17.3663 30.351 -17.3663 -76.1448 -6.59111 30.351 -6.59111 -49.6819 GPRESSAVG: 48583500 49.148 -19.3538 31.0292 -19.2686 -75.3368 -7.52065 30.6519 -4.77035 -48.7791 TIMING: 48583500 CPU: 64622.2, 0.0084467/step Wall: 64622.2, 0.00844669/step, 3.32354 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48583500 1800.1598 10279.9186 6853.9245 73.8663 -67398.5073 -670.4326 0.0000 0.0000 21935.5461 -27125.5246 309.9823 -49061.0707 -26946.8390 311.4046 513.8277 534.0502 311520.7068 -25.2135 -24.9893 PRESSURE: 48584000 344.036 -372.574 -140.941 -372.574 -91.9759 -203.306 -140.941 -203.306 -563.427 GPRESSURE: 48584000 259.414 -151.76 129.189 -237.446 -195.433 -360.913 -74.8769 -238.903 -291.18 PRESSAVG: 48584000 10.6886 61.3593 55.7409 61.3593 4.74418 -31.8864 55.7409 -31.8864 15.9 GPRESSAVG: 48584000 11.4167 60.2537 55.6079 61.9038 4.1728 -32.3532 52.9456 -30.9997 15.9557 TIMING: 48584000 CPU: 64626.4, 0.00850405/step Wall: 64626.4, 0.00850405/step, 3.34492 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48584000 1876.1054 10533.6617 6858.4222 92.1934 -67409.1895 -902.7044 0.0000 0.0000 21914.4041 -27037.1071 309.6835 -48951.5112 -26866.3212 311.8653 -103.7889 -75.7331 311505.1714 10.4443 10.5150 LDB: ============= START OF LOAD BALANCING ============== 64631.2 LDB: ============== END OF LOAD BALANCING =============== 64631.2 LDB: =============== DONE WITH MIGRATION ================ 64631.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64631.5 LDB: Largest compute 1844 load 0.037944 is 12.8% of average load 0.297351 LDB: Average compute 0.010203 is 3.4% of average load 0.297351 LDB: TIME 64631.5 LOAD: AVG 0.297351 MAX 0.32432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64631.5 LOAD: AVG 0.297351 MAX 0.32432 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64631.5 LOAD: AVG 0.297351 MAX 0.31345 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64631.5 LDB: =============== DONE WITH MIGRATION ================ 64631.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48584500 531.857 -220.549 78.215 -220.549 50.1902 170.11 78.215 170.11 -621.789 GPRESSURE: 48584500 581.335 -153.529 195.87 -212.749 69.4577 198.806 110.298 86.6028 -670.073 PRESSAVG: 48584500 -23.4676 31.6734 10.736 31.6734 26.6719 -34.6497 10.736 -34.6497 4.81646 GPRESSAVG: 48584500 -23.0758 32.0962 12.7207 30.8838 24.474 -34.8242 12.4863 -35.347 4.53491 TIMING: 48584500 CPU: 64630.6, 0.00840826/step Wall: 64630.6, 0.00840826/step, 3.30608 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48584500 1855.1636 10362.6318 6855.9466 74.8203 -67881.4248 -529.2493 0.0000 0.0000 21902.4271 -27359.6849 309.5143 -49262.1119 -27188.6422 309.8183 -13.2474 -6.4268 310652.4298 2.6736 1.9777 WRITING COORDINATES TO DCD FILE AT STEP 48585000 WRITING COORDINATES TO RESTART FILE AT STEP 48585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48585000 17.7582 -251.929 -11.3022 -251.929 -141.808 -114.659 -11.3022 -114.659 68.5072 GPRESSURE: 48585000 26.1427 -167.043 63.243 -257.44 -122.365 -31.8833 -102.928 -190.589 74.0492 PRESSAVG: 48585000 79.0642 7.6612 17.6534 7.6612 -28.8515 7.51926 17.6534 7.51926 6.04032 GPRESSAVG: 48585000 78.5517 7.37915 17.7583 7.42788 -30.1408 7.66751 17.5348 7.31402 6.62139 TIMING: 48585000 CPU: 64634.9, 0.00847161/step Wall: 64634.9, 0.00847162/step, 3.32982 hours remaining, 3852.460938 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: 48585000 1857.7154 10494.1979 6869.8240 77.8932 -67751.9268 -718.2936 0.0000 0.0000 21932.6515 -27237.9384 309.9414 -49170.5898 -27066.5546 309.3018 -18.5142 -7.3909 310177.2335 18.7510 18.3441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48585000 PRESSURE: 48585500 368.801 335.805 58.6951 335.805 108.295 367.546 58.6951 367.546 463.558 GPRESSURE: 48585500 477.088 242.01 153.214 265.547 145.456 248.946 280.454 487.079 399.45 PRESSAVG: 48585500 23.9843 6.78424 48.3343 6.78424 31.776 32.6862 48.3343 32.6862 21.055 GPRESSAVG: 48585500 24.0456 6.18751 49.115 8.05912 29.6414 30.8208 48.6663 31.3443 20.516 TIMING: 48585500 CPU: 64639.1, 0.0084548/step Wall: 64639.1, 0.0084548/step, 3.32203 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48585500 1877.9509 10482.0979 6838.4024 94.1814 -67818.6291 -666.5564 0.0000 0.0000 21893.1135 -27299.4393 309.3826 -49192.5528 -27119.8385 310.6686 313.5513 340.6645 309905.7343 25.6051 24.7343 LDB: ============= START OF LOAD BALANCING ============== 64644.7 LDB: ============== END OF LOAD BALANCING =============== 64644.7 LDB: =============== DONE WITH MIGRATION ================ 64644.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64645.1 LDB: Largest compute 754 load 0.039036 is 13.1% of average load 0.298213 LDB: Average compute 0.010240 is 3.4% of average load 0.298213 LDB: TIME 64645.1 LOAD: AVG 0.298213 MAX 0.321566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64645.1 LOAD: AVG 0.298213 MAX 0.321566 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64645.1 LOAD: AVG 0.298213 MAX 0.314218 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64645.1 LDB: =============== DONE WITH MIGRATION ================ 64645.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48586000 -287.008 204.636 -110.435 204.636 71.0324 -321.147 -110.435 -321.147 72.8069 GPRESSURE: 48586000 -213.841 246.044 30.0673 149.941 42.3465 -438.42 107.615 -294.414 89.5793 PRESSAVG: 48586000 32.3091 44.619 50.3864 44.619 -26.4716 27.424 50.3864 27.424 -7.37023 GPRESSAVG: 48586000 32.2306 45.4112 48.1093 45.7095 -25.1944 28.0192 50.7313 28.3881 -7.19516 TIMING: 48586000 CPU: 64643.4, 0.00853231/step Wall: 64643.4, 0.00853231/step, 3.3513 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48586000 1890.2327 10326.0389 6825.8946 85.4232 -67911.4206 -674.0524 0.0000 0.0000 22075.2465 -27382.6372 311.9565 -49457.8837 -27209.6998 309.1047 -47.7228 -27.3051 310416.2808 -0.5109 -0.0530 PRESSURE: 48586500 -273.153 111.416 247.917 111.416 -588.232 157.567 247.917 157.567 -382.856 GPRESSURE: 48586500 -370.172 174.764 184.848 41.8372 -638.838 -5.25067 59.263 8.74267 -199.762 PRESSAVG: 48586500 87.7 41.6114 74.8451 41.6114 -8.85604 -31.2445 74.8451 -31.2445 12.5268 GPRESSAVG: 48586500 87.606 41.8715 76.1796 40.4784 -6.32366 -30.2143 73.2019 -34.5916 13.4402 TIMING: 48586500 CPU: 64647.6, 0.00843524/step Wall: 64647.6, 0.00843524/step, 3.312 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48586500 1907.5102 10368.4772 6919.1952 89.1261 -67899.6311 -745.1069 0.0000 0.0000 21927.0300 -27433.3994 309.8619 -49360.4293 -27264.1558 310.2754 -414.7472 -402.9240 311213.4223 30.4569 31.5742 PRESSURE: 48587000 251.893 -226.471 86.9572 -226.471 638.029 470.122 86.9572 470.122 598.423 GPRESSURE: 48587000 281.804 -128.116 102.769 -268.575 595.317 436.998 255.587 552.608 655.48 PRESSAVG: 48587000 -0.392672 56.6275 20.9587 56.6275 11.558 6.15655 20.9587 6.15655 18.3034 GPRESSAVG: 48587000 -0.149648 55.2036 21.9455 59.3163 10.6901 5.59483 21.8256 8.34873 19.274 TIMING: 48587000 CPU: 64651.8, 0.00841508/step Wall: 64651.8, 0.00841508/step, 3.30292 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48587000 1848.1889 10375.8577 6869.7604 81.9441 -67913.7152 -508.5814 0.0000 0.0000 21916.3518 -27330.1937 309.7110 -49246.5456 -27162.8769 310.4437 496.1149 510.8669 310209.5171 9.8229 9.9382 PRESSURE: 48587500 -543.649 -120.206 -614.518 -120.206 -351.44 34.1065 -614.518 34.1065 -599.617 GPRESSURE: 48587500 -576.724 -275.752 -601.93 -165.444 -270.773 46.784 -182.647 131.65 -601.884 PRESSAVG: 48587500 -95.5005 23.2575 32.2491 23.2575 -33.426 20.0907 32.2491 20.0907 12.4688 GPRESSAVG: 48587500 -94.4756 21.0229 30.5603 24.0166 -33.3906 18.7242 32.1264 20.3096 13.9932 TIMING: 48587500 CPU: 64656, 0.00840793/step Wall: 64656, 0.00840793/step, 3.29894 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48587500 1886.3965 10405.2880 6817.4097 87.6461 -67689.8436 -604.0892 0.0000 0.0000 21953.7327 -27143.4597 310.2393 -49097.1925 -26965.7877 310.3126 -498.2355 -483.1268 312520.0469 -38.8192 -37.9576 LDB: ============= START OF LOAD BALANCING ============== 64658.2 LDB: ============== END OF LOAD BALANCING =============== 64658.2 LDB: =============== DONE WITH MIGRATION ================ 64658.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64658.6 LDB: Largest compute 754 load 0.040668 is 13.7% of average load 0.296841 LDB: Average compute 0.010194 is 3.4% of average load 0.296841 LDB: TIME 64658.6 LOAD: AVG 0.296841 MAX 0.321678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64658.6 LOAD: AVG 0.296841 MAX 0.321678 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64658.6 LOAD: AVG 0.296841 MAX 0.313107 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64658.6 LDB: =============== DONE WITH MIGRATION ================ 64658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48588000 -514.305 486.154 -364.861 486.154 10.9244 -460.078 -364.861 -460.078 267.826 GPRESSURE: 48588000 -397.007 286.232 -257.027 429.8 127.416 -361.311 -468.266 -309.741 32.2246 PRESSAVG: 48588000 -9.31069 13.7875 -2.57029 13.7875 6.56092 23.2116 -2.57029 23.2116 0.680738 GPRESSAVG: 48588000 -11.1009 13.9419 -3.26274 12.1343 7.23873 23.4626 -1.43127 23.8187 -1.78192 TIMING: 48588000 CPU: 64660.2, 0.00848501/step Wall: 64660.2, 0.00848501/step, 3.32801 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48588000 1816.0865 10450.4955 6857.3435 77.0230 -67622.2163 -725.7915 0.0000 0.0000 21995.5589 -27151.5003 310.8304 -49147.0593 -26985.0307 311.1348 -78.5182 -79.1223 311020.4017 -0.6897 -1.8814 PRESSURE: 48588500 -92.8027 -276.276 246.974 -276.276 -281.66 235.559 246.974 235.559 472.29 GPRESSURE: 48588500 -133.366 -191.279 281.699 -102.49 -377.21 167.663 432.759 90.9859 684.478 PRESSAVG: 48588500 -6.05606 44.5304 -14.3132 44.5304 -5.99955 -16.5467 -14.3132 -16.5467 7.32113 GPRESSAVG: 48588500 -6.52463 42.7582 -13.5256 48.6944 -7.19721 -14.0862 -13.2474 -14.9643 6.97408 TIMING: 48588500 CPU: 64664.4, 0.00840624/step Wall: 64664.4, 0.00840624/step, 3.29595 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48588500 1878.8046 10324.6032 6878.3746 88.8849 -67720.7823 -566.9044 0.0000 0.0000 22002.6560 -27114.3635 310.9306 -49117.0195 -26944.9055 310.5916 32.6093 57.9674 311840.3670 -1.5782 -2.2493 PRESSURE: 48589000 -200.793 117.454 -102.95 117.454 24.1717 -237.786 -102.95 -237.786 177.956 GPRESSURE: 48589000 -73.8547 127.83 -401.681 -33.7998 119.166 -169.377 23.0998 -147.251 8.56024 PRESSAVG: 48589000 43.9878 -7.94024 10.8809 -7.94024 -13.7161 28.9174 10.8809 28.9174 -3.38783 GPRESSAVG: 48589000 44.3781 -8.14201 8.65365 -8.44858 -10.9822 28.9157 11.2761 29.562 -3.97538 TIMING: 48589000 CPU: 64668.7, 0.00851178/step Wall: 64668.7, 0.00851178/step, 3.33614 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48589000 1901.4167 10372.7875 6881.0248 96.9539 -67645.0580 -655.6970 0.0000 0.0000 21976.9513 -27071.6209 310.5674 -49048.5722 -26892.9271 310.5987 0.4449 17.9572 311449.8561 8.9613 9.8068 LDB: ============= START OF LOAD BALANCING ============== 64671.8 LDB: ============== END OF LOAD BALANCING =============== 64671.8 LDB: =============== DONE WITH MIGRATION ================ 64671.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64672.1 LDB: Largest compute 1646 load 0.037672 is 12.7% of average load 0.296852 LDB: Average compute 0.010213 is 3.4% of average load 0.296852 LDB: TIME 64672.1 LOAD: AVG 0.296852 MAX 0.321293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64672.1 LOAD: AVG 0.296852 MAX 0.321293 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64672.1 LOAD: AVG 0.296852 MAX 0.312388 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64672.1 LDB: =============== DONE WITH MIGRATION ================ 64672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48589500 53.9898 -128.818 117.882 -128.818 -411.807 96.7451 117.882 96.7451 -105.989 GPRESSURE: 48589500 8.03284 -117.113 68.0545 10.6025 -350.695 70.4525 -59.9747 10.4411 -117.217 PRESSAVG: 48589500 -25.8344 11.2763 37.9642 11.2763 -2.60289 26.4688 37.9642 26.4688 19.2073 GPRESSAVG: 48589500 -26.4951 12.5552 38.8826 11.3142 -1.47058 27.6894 36.7082 22.9822 18.8489 TIMING: 48589500 CPU: 64672.9, 0.00844183/step Wall: 64672.9, 0.00844183/step, 3.30756 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48589500 1867.7112 10337.4997 6882.8843 83.2256 -67447.7527 -817.3050 0.0000 0.0000 21833.9649 -27259.7720 308.5468 -49093.7368 -27090.8455 310.9678 -154.6022 -153.2933 311919.6086 -3.0767 -3.0389 WRITING COORDINATES TO DCD FILE AT STEP 48590000 WRITING COORDINATES TO RESTART FILE AT STEP 48590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48590000 -321.001 -186.091 -217.241 -186.091 266.047 -100.473 -217.241 -100.473 -239.05 GPRESSURE: 48590000 -296.274 -197.862 -60.5089 -185.511 283.373 -123.326 -303.809 -1.72841 -239.093 PRESSAVG: 48590000 45.1452 28.8675 0.29467 28.8675 0.793016 -4.76147 0.29467 -4.76147 3.80418 GPRESSAVG: 48590000 44.2969 26.1113 -0.0868383 29.4414 1.13192 -4.83509 0.730178 -3.98996 3.35292 TIMING: 48590000 CPU: 64677.1, 0.00848867/step Wall: 64677.1, 0.00848867/step, 3.32473 hours remaining, 3852.460938 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: 48590000 1943.1587 10332.8096 6881.0722 88.0001 -67690.8138 -706.3092 0.0000 0.0000 21994.4808 -27157.6016 310.8151 -49152.0824 -26997.4577 310.0574 -98.0014 -83.9978 310055.5407 16.5808 16.2606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48590000 PRESSURE: 48590500 -238.971 162.903 -56.3911 162.903 -317.087 -320.963 -56.3911 -320.963 -345.112 GPRESSURE: 48590500 -354.649 197.967 -142.079 147.649 -207.421 -237.606 33.9101 -197.696 -185.523 PRESSAVG: 48590500 11.1966 -3.06901 8.56878 -3.06901 6.49398 9.47221 8.56878 9.47221 9.23903 GPRESSAVG: 48590500 11.939 -3.17951 8.5362 -5.91234 7.25664 11.6023 7.42664 10.6608 9.99139 TIMING: 48590500 CPU: 64681.4, 0.00844676/step Wall: 64681.4, 0.00844676/step, 3.30714 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48590500 2006.2132 10282.1331 6855.9324 76.9838 -67905.9853 -609.6657 0.0000 0.0000 22042.4536 -27251.9350 311.4930 -49294.3886 -27082.4005 310.0698 -300.3900 -249.1978 310281.2426 8.9765 9.7290 LDB: ============= START OF LOAD BALANCING ============== 64685.3 LDB: ============== END OF LOAD BALANCING =============== 64685.3 LDB: =============== DONE WITH MIGRATION ================ 64685.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64685.6 LDB: Largest compute 3068 load 0.038454 is 12.9% of average load 0.297456 LDB: Average compute 0.010194 is 3.4% of average load 0.297456 LDB: TIME 64685.6 LOAD: AVG 0.297456 MAX 0.327977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64685.6 LOAD: AVG 0.297456 MAX 0.327977 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64685.6 LOAD: AVG 0.297456 MAX 0.313692 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64685.6 LDB: =============== DONE WITH MIGRATION ================ 64685.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48591000 -31.859 171.361 -111.079 171.361 671.646 472.078 -111.079 472.078 -410.477 GPRESSURE: 48591000 13.0979 308.85 -139.926 210.429 607.823 338.861 -52.6095 229.277 -347.949 PRESSAVG: 48591000 -4.56668 20.8399 -32.7409 20.8399 -30.6161 13.1827 -32.7409 13.1827 -3.22737 GPRESSAVG: 48591000 -7.50558 20.3852 -31.2695 22.0004 -28.374 12.6375 -33.2965 11.7092 -4.11389 TIMING: 48591000 CPU: 64685.6, 0.00844023/step Wall: 64685.6, 0.00844023/step, 3.30341 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48591000 1861.7257 10356.4134 6828.2267 78.5341 -67477.2791 -726.9035 0.0000 0.0000 22175.3421 -26903.9406 313.3710 -49079.2827 -26723.8726 311.5636 76.4367 90.9905 312132.8673 -12.8034 -13.3312 PRESSURE: 48591500 50.1644 -10.0588 -510.948 -10.0588 -177.059 247.8 -510.948 247.8 363.049 GPRESSURE: 48591500 5.71741 -172.323 -353.168 -91.1614 -55.2814 282.349 -529.144 143.904 394.519 PRESSAVG: 48591500 -6.682 -48.0388 33.6881 -48.0388 47.7027 -29.3699 33.6881 -29.3699 -0.00644192 GPRESSAVG: 48591500 -6.12324 -46.8564 33.4605 -49.3408 47.6027 -28.7483 32.8878 -29.4341 -0.433122 TIMING: 48591500 CPU: 64689.8, 0.00842/step Wall: 64689.8, 0.00842/step, 3.29432 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48591500 1822.7724 10365.0754 6848.1642 87.5156 -67874.5948 -583.4019 0.0000 0.0000 22017.3724 -27317.0967 311.1386 -49334.4691 -27142.1335 311.2189 78.7183 114.9848 310063.1882 13.6714 13.6821 PRESSURE: 48592000 221.995 -75.4662 383.692 -75.4662 -562.622 -149.54 383.692 -149.54 515.447 GPRESSURE: 48592000 194.24 -206.465 230.817 -211.099 -324.242 -104.979 364.055 -23.8224 417.351 PRESSAVG: 48592000 -41.6753 14.9082 48.2008 14.9082 56.8708 -133.916 48.2008 -133.916 32.2323 GPRESSAVG: 48592000 -43.7883 16.5227 47.18 16.1383 58.7421 -133.225 47.6082 -132.481 31.9133 TIMING: 48592000 CPU: 64694, 0.00848043/step Wall: 64694, 0.00848043/step, 3.31679 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48592000 1837.7794 10353.4488 6839.2889 91.9529 -67782.6290 -570.3070 0.0000 0.0000 22176.2677 -27054.1983 313.3840 -49230.4660 -26880.9979 310.7339 58.2734 95.7829 310500.4445 15.8093 15.6224 LDB: ============= START OF LOAD BALANCING ============== 64698.8 LDB: ============== END OF LOAD BALANCING =============== 64698.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64698.8 LDB: ============= START OF LOAD BALANCING ============== 64699.1 LDB: Largest compute 134 load 0.039410 is 13.3% of average load 0.296683 LDB: Average compute 0.010227 is 3.4% of average load 0.296683 LDB: TIME 64699.1 LOAD: AVG 0.296683 MAX 0.321558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64699.2 LOAD: AVG 0.296683 MAX 0.321558 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64699.2 LOAD: AVG 0.296683 MAX 0.312924 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64699.2 LDB: =============== DONE WITH MIGRATION ================ 64699.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48592500 -722.969 276.178 40.448 276.178 -353.88 2.69637 40.448 2.69637 42.086 GPRESSURE: 48592500 -545.319 87.2078 139.098 222.344 -554.781 0.527367 -236.673 66.8897 98.4706 PRESSAVG: 48592500 -11.9887 -61.705 53.7917 -61.705 58.1354 9.1576 53.7917 9.1576 -7.72742 GPRESSAVG: 48592500 -12.3622 -63.0238 54.4506 -62.1409 57.23 10.5746 54.0798 9.10415 -7.90838 TIMING: 48592500 CPU: 64698.3, 0.00844812/step Wall: 64698.3, 0.00844812/step, 3.30298 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48592500 1880.6997 10374.9693 6800.9096 91.7804 -67750.5065 -660.0737 0.0000 0.0000 22056.0264 -27206.1948 311.6848 -49262.2212 -27031.1889 311.5778 -344.9208 -333.8765 311613.5957 12.8064 12.3198 PRESSURE: 48593000 -153.654 -337.779 605.394 -337.779 -237.344 -52.2225 605.394 -52.2225 253.802 GPRESSURE: 48593000 63.5356 -268.6 575.096 -170.16 -407.889 -183.898 343.18 -152.836 338.384 PRESSAVG: 48593000 1.02945 23.2148 55.9332 23.2148 11.2827 -98.8333 55.9332 -98.8333 12.5414 GPRESSAVG: 48593000 0.297147 23.7224 56.1326 24.2304 12.174 -99.5335 56.3567 -96.3284 10.9336 TIMING: 48593000 CPU: 64702.5, 0.00845829/step Wall: 64702.5, 0.00845829/step, 3.30578 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48593000 1863.0451 10365.0336 6854.1458 82.2115 -67918.4753 -499.9963 0.0000 0.0000 21979.0928 -27274.9428 310.5977 -49254.0356 -27108.7831 310.9674 -45.7319 -1.9897 310700.9177 8.2845 7.8016 PRESSURE: 48593500 98.2216 -355.491 164.702 -355.491 361.514 -36.9394 164.702 -36.9394 768.188 GPRESSURE: 48593500 217.527 -192.841 68.248 -201.161 388.765 -112.63 126.083 -101.421 759.173 PRESSAVG: 48593500 70.884 -38.1542 72.2917 -38.1542 -21.0494 24.8514 72.2917 24.8514 3.47327 GPRESSAVG: 48593500 72.6464 -37.0326 71.1575 -40.6653 -23.4253 24.6362 73.4724 21.7237 2.87019 TIMING: 48593500 CPU: 64706.7, 0.00847258/step Wall: 64706.7, 0.00847257/step, 3.31019 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48593500 1860.3438 10271.8296 6896.1004 78.9927 -67914.4444 -436.5952 0.0000 0.0000 21856.1895 -27387.5835 308.8609 -49243.7730 -27217.8547 310.5851 409.3078 455.1548 310258.5343 17.7693 17.3638 LDB: ============= START OF LOAD BALANCING ============== 64712.3 LDB: ============== END OF LOAD BALANCING =============== 64712.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64712.3 LDB: ============= START OF LOAD BALANCING ============== 64712.7 LDB: Largest compute 128 load 0.039309 is 13.3% of average load 0.296380 LDB: Average compute 0.010194 is 3.4% of average load 0.296380 LDB: TIME 64712.7 LOAD: AVG 0.29638 MAX 0.323718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64712.7 LOAD: AVG 0.29638 MAX 0.323718 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64712.7 LOAD: AVG 0.29638 MAX 0.312572 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64712.7 LDB: =============== DONE WITH MIGRATION ================ 64712.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48594000 -306.152 -62.4753 -118.978 -62.4753 -204.33 -5.16806 -118.978 -5.16806 -609.253 GPRESSURE: 48594000 -280.303 -49.1671 -295.603 102.795 -236.832 70.8779 -202.085 -95.2267 -564.41 PRESSAVG: 48594000 42.3193 17.5088 23.0522 17.5088 -15.7618 -10.3509 23.0522 -10.3509 -26.0187 GPRESSAVG: 48594000 41.1774 18.0737 24.0329 20.9928 -16.3331 -10.1713 22.638 -10.2352 -25.2979 TIMING: 48594000 CPU: 64711, 0.00846464/step Wall: 64711, 0.00846464/step, 3.30591 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48594000 1803.3376 10352.0771 6958.8187 73.0958 -67915.7183 -567.4144 0.0000 0.0000 21861.1718 -27434.6317 308.9313 -49295.8036 -27265.4726 309.2638 -373.2452 -360.5149 311569.4560 0.1796 -0.1512 PRESSURE: 48594500 349.317 49.7363 93.4106 49.7363 -234.273 139.222 93.4106 139.222 301.64 GPRESSURE: 48594500 388.539 -30.7637 -95.5161 37.98 -40.4779 -107.331 275.201 -1.54106 115.73 PRESSAVG: 48594500 64.3975 59.4922 -52.011 59.4922 -42.4921 -69.1555 -52.011 -69.1555 -4.24656 GPRESSAVG: 48594500 65.6344 59.983 -54.3096 58.1638 -41.3929 -68.3617 -52.3064 -70.0319 -4.69022 TIMING: 48594500 CPU: 64715.2, 0.00839953/step Wall: 64715.2, 0.00839953/step, 3.27931 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48594500 1840.3307 10276.4158 6863.5342 82.5505 -68198.8563 -404.8142 0.0000 0.0000 21948.4906 -27592.3487 310.1652 -49540.8393 -27419.9124 309.0133 138.8946 154.5970 311090.6544 5.8863 6.5171 WRITING COORDINATES TO DCD FILE AT STEP 48595000 WRITING COORDINATES TO RESTART FILE AT STEP 48595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48595000 -221.99 20.9663 50.9764 20.9663 317.922 -200.513 50.9764 -200.513 -104.682 GPRESSURE: 48595000 -181.289 -118.975 -61.0315 65.8151 354.932 -247.583 146.954 -348.18 -188.082 PRESSAVG: 48595000 3.22127 6.07607 -25.5142 6.07607 -20.0215 -42.4977 -25.5142 -42.4977 21.4857 GPRESSAVG: 48595000 3.85078 4.03286 -27.0906 7.43142 -21.0867 -45.5764 -26.7505 -40.8767 20.9723 TIMING: 48595000 CPU: 64719.4, 0.00846293/step Wall: 64719.4, 0.00846293/step, 3.30289 hours remaining, 3852.460938 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: 48595000 1913.0952 10262.0275 6866.0998 91.6542 -67978.4178 -494.7516 0.0000 0.0000 21885.8050 -27454.4877 309.2794 -49340.2927 -27286.0461 308.5424 -2.9166 -4.8128 312472.6250 1.5618 1.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48595000 PRESSURE: 48595500 643.687 -380.316 317.769 -380.316 -182.832 -99.6327 317.769 -99.6327 211.4 GPRESSURE: 48595500 626.855 -408.987 223.066 -342.355 -235.953 -285.092 144.145 182.623 286.231 PRESSAVG: 48595500 17.5001 27.4122 -55.6576 27.4122 -26.7673 5.75648 -55.6576 5.75648 1.04615 GPRESSAVG: 48595500 17.6636 29.161 -55.7152 28.0214 -28.5336 7.51694 -56.2797 8.65958 1.73994 TIMING: 48595500 CPU: 64723.6, 0.00846157/step Wall: 64723.6, 0.00846157/step, 3.30119 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48595500 1851.1379 10330.5102 6860.0373 91.5595 -67985.8693 -367.9734 0.0000 0.0000 21834.1994 -27386.3985 308.5501 -49220.5979 -27221.6335 309.9635 224.0849 225.7112 312102.5158 -2.7404 -3.0433 LDB: ============= START OF LOAD BALANCING ============== 64725.9 LDB: ============== END OF LOAD BALANCING =============== 64725.9 LDB: =============== DONE WITH MIGRATION ================ 64725.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64726.2 LDB: Largest compute 3216 load 0.037563 is 12.6% of average load 0.297154 LDB: Average compute 0.010223 is 3.4% of average load 0.297154 LDB: TIME 64726.2 LOAD: AVG 0.297154 MAX 0.323883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64726.2 LOAD: AVG 0.297154 MAX 0.323883 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64726.2 LOAD: AVG 0.297154 MAX 0.313054 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64726.2 LDB: =============== DONE WITH MIGRATION ================ 64726.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48596000 661.437 -102.439 85.8103 -102.439 -518.07 69.8399 85.8103 69.8399 340.62 GPRESSURE: 48596000 566.795 -87.7512 91.775 -11.8174 -385.604 95.4452 -76.8142 25.4587 327.852 PRESSAVG: 48596000 36.5085 -28.0673 -34.482 -28.0673 -30.5275 25.1644 -34.482 25.1644 7.57915 GPRESSAVG: 48596000 35.569 -27.9999 -34.6534 -29.952 -31.1896 26.5223 -34.9292 22.8438 8.8553 TIMING: 48596000 CPU: 64727.8, 0.00844161/step Wall: 64727.8, 0.00844161/step, 3.29223 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48596000 1819.8757 10332.9069 6854.4528 85.8029 -67803.6314 -446.9442 0.0000 0.0000 21931.2177 -27226.3197 309.9211 -49157.5374 -27051.1221 309.9101 161.3290 169.6809 312752.4405 4.5200 4.4116 PRESSURE: 48596500 -264.255 -274.822 -249.265 -274.822 -89.8123 292.126 -249.265 292.126 -123.391 GPRESSURE: 48596500 -202.455 -353.012 -266.387 -235.207 -40.7618 150.727 -123.117 183.627 -114.298 PRESSAVG: 48596500 36.1315 -34.8077 -15.8557 -34.8077 -29.3205 32.2289 -15.8557 32.2289 -0.193794 GPRESSAVG: 48596500 35.78 -35.378 -15.8324 -37.0086 -28.7745 30.9216 -13.9965 33.5596 -0.539361 TIMING: 48596500 CPU: 64732.1, 0.00848966/step Wall: 64732.1, 0.00848966/step, 3.30979 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48596500 1879.4169 10279.8227 6839.0082 78.9947 -67807.1243 -592.8835 0.0000 0.0000 22143.6433 -27179.1221 312.9230 -49322.7653 -27003.3669 310.8242 -159.1528 -119.1716 311625.8533 2.2057 2.1554 PRESSURE: 48597000 248.465 347.881 -413.861 347.881 -205.787 127.966 -413.861 127.966 28.5577 GPRESSURE: 48597000 194.053 433.478 -351.329 218.109 -147.685 374.503 -624.021 80.3202 96.1297 PRESSAVG: 48597000 30.8611 -52.7803 -4.83031 -52.7803 -71.1891 -6.74616 -4.83031 -6.74616 -2.78911 GPRESSAVG: 48597000 31.6949 -52.2394 -5.45997 -50.5038 -70.7558 -5.40677 -5.1737 -7.53625 -2.46984 TIMING: 48597000 CPU: 64736.3, 0.00850505/step Wall: 64736.3, 0.00850505/step, 3.31461 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48597000 1869.1393 10489.0589 6895.2299 78.9408 -67859.0921 -571.2048 0.0000 0.0000 22140.3229 -26957.6052 312.8761 -49097.9281 -26765.5882 312.2741 23.7453 47.4994 310994.9512 -14.3724 -13.8436 LDB: ============= START OF LOAD BALANCING ============== 64739.4 LDB: ============== END OF LOAD BALANCING =============== 64739.4 LDB: =============== DONE WITH MIGRATION ================ 64739.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64739.8 LDB: Largest compute 1114 load 0.039268 is 13.2% of average load 0.297622 LDB: Average compute 0.010243 is 3.4% of average load 0.297622 LDB: TIME 64739.8 LOAD: AVG 0.297622 MAX 0.319936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64739.8 LOAD: AVG 0.297622 MAX 0.319936 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64739.8 LOAD: AVG 0.297622 MAX 0.31322 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64739.8 LDB: =============== DONE WITH MIGRATION ================ 64739.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48597500 -524.435 15.728 198.08 15.728 120.166 -12.6337 198.08 -12.6337 210.522 GPRESSURE: 48597500 -478.908 76.9597 82.6134 191.381 80.9033 114.225 140.743 -11.4005 258.335 PRESSAVG: 48597500 33.7896 -12.7331 -18.0289 -12.7331 -30.1711 -33.0369 -18.0289 -33.0369 -4.0985 GPRESSAVG: 48597500 36.3759 -11.8699 -17.472 -14.9684 -30.2458 -32.1796 -17.9926 -31.2469 -5.03267 TIMING: 48597500 CPU: 64740.6, 0.00844955/step Wall: 64740.6, 0.00844955/step, 3.2918 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48597500 1916.3881 10395.2265 6850.0990 68.8242 -67598.9313 -685.0599 0.0000 0.0000 21888.5381 -27164.9152 309.3180 -49053.4533 -26999.5160 311.4564 -64.5825 -46.5565 310738.6092 -0.1600 0.3658 PRESSURE: 48598000 390.849 -103.834 -236.057 -103.834 7.98202 4.74609 -236.057 4.74609 -215.946 GPRESSURE: 48598000 342.541 87.4082 -74.2794 -249.538 157.569 -53.118 -147.159 -66.952 -211.29 PRESSAVG: 48598000 -17.303 -11.1547 38.2181 -11.1547 61.6313 40.5361 38.2181 40.5361 45.7461 GPRESSAVG: 48598000 -18.478 -10.7738 38.9043 -10.82 60.1342 41.0492 39.213 37.5539 47.0636 TIMING: 48598000 CPU: 64744.8, 0.00840276/step Wall: 64744.8, 0.00840276/step, 3.27241 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48598000 1861.5828 10223.8450 6837.9824 82.3642 -67664.7087 -545.0143 0.0000 0.0000 21840.6086 -27363.3400 308.6407 -49203.9486 -27190.6634 309.3791 60.9617 96.2733 312248.2517 30.0248 29.5732 PRESSURE: 48598500 503.875 254.112 239.665 254.112 279.097 -617.258 239.665 -617.258 532.34 GPRESSURE: 48598500 441.043 195.738 329.689 89.3037 313.054 -430.224 85.9464 -429.207 612.348 PRESSAVG: 48598500 33.8429 -19.959 8.38666 -19.959 -25.678 40.3957 8.38666 40.3957 15.974 GPRESSAVG: 48598500 32.2487 -19.2433 8.52407 -17.8707 -24.8552 39.5416 9.97658 40.2732 17.9143 TIMING: 48598500 CPU: 64749, 0.00838388/step Wall: 64749, 0.00838387/step, 3.26389 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48598500 1872.6141 10302.8916 6868.4822 96.7012 -68053.4667 -415.9397 0.0000 0.0000 21931.7767 -27396.9406 309.9290 -49328.7173 -27233.2011 309.3989 438.4372 455.4814 311364.6476 8.0463 8.4359 LDB: ============= START OF LOAD BALANCING ============== 64752.9 LDB: ============== END OF LOAD BALANCING =============== 64752.9 LDB: =============== DONE WITH MIGRATION ================ 64752.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64753.2 LDB: Largest compute 2942 load 0.038341 is 12.9% of average load 0.296461 LDB: Average compute 0.010186 is 3.4% of average load 0.296461 LDB: TIME 64753.2 LOAD: AVG 0.296461 MAX 0.322894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64753.2 LOAD: AVG 0.296461 MAX 0.322894 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64753.2 LOAD: AVG 0.296461 MAX 0.312452 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64753.2 LDB: =============== DONE WITH MIGRATION ================ 64753.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48599000 99.3289 111.473 -51.1771 111.473 -402.343 539.525 -51.1771 539.525 273.816 GPRESSURE: 48599000 80.3198 94.5253 22.0229 55.0312 -459.86 473.056 -119.208 423.158 397.792 PRESSAVG: 48599000 27.8041 19.2548 2.97251 19.2548 -33.0142 -53.866 2.97251 -53.866 -28.9774 GPRESSAVG: 48599000 27.3358 18.6274 0.52764 21.7356 -32.4969 -53.5537 1.96915 -52.7355 -28.6427 TIMING: 48599000 CPU: 64753.2, 0.00844833/step Wall: 64753.2, 0.00844833/step, 3.28781 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48599000 1842.5851 10386.6581 6895.1742 77.1663 -67573.5232 -804.8205 0.0000 0.0000 21945.2621 -27231.4979 310.1196 -49176.7601 -27057.3534 309.3927 -9.7327 6.0839 311785.2297 -11.3958 -11.2680 PRESSURE: 48599500 -49.4219 246.062 256.266 246.062 216.565 21.7742 256.266 21.7742 159.38 GPRESSURE: 48599500 -16.3778 99.4379 262.092 108.289 174.77 40.3662 199.373 103.723 185.567 PRESSAVG: 48599500 -5.31109 -11.6687 -21.3874 -11.6687 26.6215 56.2471 -21.3874 56.2471 -22.2146 GPRESSAVG: 48599500 -6.06315 -12.4908 -18.7242 -12.0225 28.022 55.4574 -20.3007 57.1015 -23.7505 TIMING: 48599500 CPU: 64757.4, 0.00850243/step Wall: 64757.4, 0.00850243/step, 3.30768 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48599500 1925.3976 10382.2471 6851.5471 81.9093 -67820.8738 -465.7021 0.0000 0.0000 22039.6086 -27005.8663 311.4528 -49045.4749 -26834.3537 310.8450 108.8411 114.6531 310393.0930 -0.3014 -0.5972 WRITING COORDINATES TO DCD FILE AT STEP 48600000 WRITING COORDINATES TO RESTART FILE AT STEP 48600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48600000 -308.613 -51.9512 -9.10244 -51.9512 -100.224 299.381 -9.10244 299.381 576.555 GPRESSURE: 48600000 -334.141 -46.1472 10.3314 -98.558 43.5955 345.416 10.2347 441.251 507.771 PRESSAVG: 48600000 45.327 4.97413 -31.5003 4.97413 -5.57181 -1.2217 -31.5003 -1.2217 0.765812 GPRESSAVG: 48600000 45.6173 4.89977 -33.1527 7.40893 -4.78809 -0.403297 -31.3465 -2.86753 0.0803867 TIMING: 48600000 CPU: 64761.7, 0.00842707/step Wall: 64761.7, 0.00842707/step, 3.2772 hours remaining, 3852.460938 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: 48600000 1835.5133 10385.1849 6890.7965 87.5555 -67799.4463 -402.1810 0.0000 0.0000 22007.2300 -26995.3471 310.9953 -49002.5771 -26823.1448 311.1284 55.9060 72.4084 312681.0561 13.5070 13.6365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48600000 WRITING VELOCITIES TO RESTART FILE AT STEP 48600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 64766.4 LDB: ============== END OF LOAD BALANCING =============== 64766.4 LDB: =============== DONE WITH MIGRATION ================ 64766.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64766.7 LDB: Largest compute 132 load 0.038233 is 12.9% of average load 0.296302 LDB: Average compute 0.010169 is 3.4% of average load 0.296302 LDB: TIME 64766.7 LOAD: AVG 0.296302 MAX 0.32139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64766.8 LOAD: AVG 0.296302 MAX 0.32139 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64766.8 LOAD: AVG 0.296302 MAX 0.312145 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64766.8 LDB: =============== DONE WITH MIGRATION ================ 64766.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48600500 438.854 -89.6956 -243.777 -89.6956 411.623 174.384 -243.777 174.384 741.726 GPRESSURE: 48600500 391.395 -98.2809 -194.334 21.3395 460.076 113.105 -185.866 247.959 752.124 PRESSAVG: 48600500 -46.9826 -40.8133 11.4535 -40.8133 38.0997 -67.5971 11.4535 -67.5971 -15.6305 GPRESSAVG: 48600500 -47.7977 -41.4304 10.8994 -45.138 38.2358 -69.3715 9.7334 -68.9953 -14.0217 TIMING: 48600500 CPU: 64765.9, 0.00844136/step Wall: 64765.9, 0.00844136/step, 3.28158 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48600500 1855.4352 10340.6192 6798.2173 73.5291 -67774.1346 -535.0606 0.0000 0.0000 21951.9349 -27289.4595 310.2139 -49241.3944 -27117.4542 311.0913 530.7346 534.5315 312575.2195 -8.1711 -7.8612 PRESSURE: 48601000 -50.8753 450.379 180.54 450.379 -513.252 239.884 180.54 239.884 -227.333 GPRESSURE: 48601000 -82.1671 255.923 182.681 234.518 -417.949 150.113 220.21 148.782 -304.655 PRESSAVG: 48601000 0.168388 -70.9764 -2.63914 -70.9764 -56.4599 -23.7389 -2.63914 -23.7389 -8.38589 GPRESSAVG: 48601000 -2.02819 -71.9892 -2.07414 -73.229 -55.3237 -22.7963 -1.45063 -23.0069 -9.91604 TIMING: 48601000 CPU: 64770.1, 0.00838316/step Wall: 64770.1, 0.00838316/step, 3.25779 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48601000 1829.7413 10353.0324 6835.0988 78.9163 -67515.8402 -697.4615 0.0000 0.0000 21872.5436 -27243.9693 309.0920 -49116.5129 -27077.0011 310.3742 -263.8201 -268.2569 311589.7569 -21.5591 -22.4226 PRESSURE: 48601500 -197.266 -168.778 -341.549 -168.778 -162.754 28.6895 -341.549 28.6895 364.64 GPRESSURE: 48601500 -138.339 -179.89 -328.453 -88.9282 -46.8759 -34.4791 -381.753 -56.1167 216.574 PRESSAVG: 48601500 -14.2883 -74.1555 -15.8856 -74.1555 -20.1003 -14.4468 -15.8856 -14.4468 -4.04639 GPRESSAVG: 48601500 -14.5651 -75.5751 -14.8148 -74.1726 -20.8407 -15.0657 -14.4225 -14.9903 -4.55369 TIMING: 48601500 CPU: 64774.2, 0.00835377/step Wall: 64774.2, 0.00835377/step, 3.24521 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48601500 1961.7800 10357.0530 6902.4386 97.5545 -67856.3001 -604.9161 0.0000 0.0000 21809.9237 -27332.4665 308.2070 -49142.3901 -27161.4506 309.7366 1.5400 10.4529 312200.3872 -12.8117 -13.3198 LDB: ============= START OF LOAD BALANCING ============== 64779.8 LDB: ============== END OF LOAD BALANCING =============== 64779.8 LDB: =============== DONE WITH MIGRATION ================ 64779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64780.2 LDB: Largest compute 3186 load 0.038518 is 13.0% of average load 0.296429 LDB: Average compute 0.010192 is 3.4% of average load 0.296429 LDB: TIME 64780.2 LOAD: AVG 0.296429 MAX 0.323326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64780.2 LOAD: AVG 0.296429 MAX 0.323326 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64780.2 LOAD: AVG 0.296429 MAX 0.31245 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64780.2 LDB: =============== DONE WITH MIGRATION ================ 64780.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48602000 -479.887 -96.057 58.8014 -96.057 129.44 -151.506 58.8014 -151.506 -337.614 GPRESSURE: 48602000 -525.014 -129.504 29.3693 -18.6376 94.8826 -198.519 -71.6948 66.3464 -251.792 PRESSAVG: 48602000 26.3904 -35.9851 55.572 -35.9851 4.58554 -5.70373 55.572 -5.70373 33.166 GPRESSAVG: 48602000 27.2108 -35.4395 54.5414 -35.019 5.48111 -4.85728 52.7498 -2.66348 32.2141 TIMING: 48602000 CPU: 64778.4, 0.00840303/step Wall: 64778.4, 0.00840303/step, 3.26318 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48602000 1905.9854 10312.6283 6920.1302 91.2532 -68050.7875 -437.1875 0.0000 0.0000 21925.6946 -27332.2832 309.8431 -49257.9778 -27161.1636 309.5002 -229.3540 -227.3080 312302.6851 21.3806 21.6353 PRESSURE: 48602500 284.861 48.5507 -14.1631 48.5507 246.786 -50.29 -14.1631 -50.29 178.348 GPRESSURE: 48602500 278.084 107.895 130.597 -122.706 307.837 37.4209 73.5872 182.483 180.775 PRESSAVG: 48602500 9.61339 -72.859 -36.4047 -72.859 -59.7446 34.6432 -36.4047 34.6432 7.22621 GPRESSAVG: 48602500 11.217 -72.6524 -38.555 -71.4863 -60.8148 37.3467 -33.0231 36.4801 9.52265 TIMING: 48602500 CPU: 64782.6, 0.00839081/step Wall: 64782.6, 0.00839081/step, 3.25727 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48602500 1855.5826 10282.5383 6898.4101 80.8435 -67942.1886 -383.0674 0.0000 0.0000 21810.3958 -27397.4857 308.2137 -49207.8815 -27226.2611 309.1413 236.6651 255.5655 312712.3506 -14.3017 -13.3584 PRESSURE: 48603000 -116.013 -132.205 454.201 -132.205 -243.901 163.459 454.201 163.459 192.883 GPRESSURE: 48603000 -158.053 125.741 177.83 9.59174 -193.305 170.676 447.241 232.327 143.361 PRESSAVG: 48603000 73.5978 40.6173 69.7472 40.6173 -41.6355 -9.96596 69.7472 -9.96596 33.7214 GPRESSAVG: 48603000 73.5337 42.2592 70.3127 41.5302 -41.242 -13.3348 68.0142 -8.95127 33.033 TIMING: 48603000 CPU: 64786.8, 0.0084041/step Wall: 64786.8, 0.0084041/step, 3.26126 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48603000 1849.2027 10352.1880 6896.4716 86.1552 -67936.4895 -457.1811 0.0000 0.0000 21964.3994 -27245.2538 310.3900 -49209.6531 -27077.8093 309.2354 -55.6773 -69.3322 312454.1981 21.8946 21.7749 PRESSURE: 48603500 488.196 -175.404 192.015 -175.404 365.299 -236.386 192.015 -236.386 94.9921 GPRESSURE: 48603500 471.293 -257.872 6.40422 -126.944 303.135 -214.975 78.2098 -130.216 187.139 PRESSAVG: 48603500 2.7027 -36.9125 0.64664 -36.9125 -60.8927 23.1272 0.64664 23.1272 2.55694 GPRESSAVG: 48603500 1.57441 -35.818 2.18171 -38.5231 -61.5607 22.8192 1.47468 24.8317 2.39053 TIMING: 48603500 CPU: 64791, 0.00839263/step Wall: 64791, 0.00839263/step, 3.25564 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48603500 1919.3663 10431.3592 6878.0737 74.0460 -68134.2621 -353.1676 0.0000 0.0000 21955.1770 -27229.4075 310.2597 -49184.5845 -27060.1276 310.7617 316.1623 320.5224 311559.8418 -18.5444 -19.1986 LDB: ============= START OF LOAD BALANCING ============== 64793.3 LDB: ============== END OF LOAD BALANCING =============== 64793.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64793.3 LDB: ============= START OF LOAD BALANCING ============== 64793.6 LDB: Largest compute 952 load 0.036822 is 12.4% of average load 0.296738 LDB: Average compute 0.010190 is 3.4% of average load 0.296738 LDB: TIME 64793.6 LOAD: AVG 0.296738 MAX 0.329232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64793.6 LOAD: AVG 0.296738 MAX 0.329232 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64793.6 LOAD: AVG 0.296738 MAX 0.312969 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64793.6 LDB: =============== DONE WITH MIGRATION ================ 64793.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48604000 307.155 244.396 299.084 244.396 -578.432 415.416 299.084 415.416 -517.411 GPRESSURE: 48604000 304.292 294.022 254.349 262.197 -561.561 388.769 148.885 350.132 -478.025 PRESSAVG: 48604000 -22.7845 13.54 19.2174 13.54 -40.0191 66.8871 19.2174 66.8871 -8.71613 GPRESSAVG: 48604000 -22.8639 13.643 18.4083 11.5517 -40.9197 66.5769 19.3183 67.3283 -10.7102 TIMING: 48604000 CPU: 64795.2, 0.00841661/step Wall: 64795.2, 0.00841661/step, 3.26378 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48604000 1943.2085 10379.9839 6910.9917 81.3953 -67835.2334 -614.3183 0.0000 0.0000 21962.7989 -27171.1733 310.3674 -49133.9722 -27001.8201 310.5126 -262.8959 -245.0978 312275.4799 -23.8399 -24.8313 PRESSURE: 48604500 26.1751 -47.7088 -24.1248 -47.7088 -221.917 -5.79609 -24.1248 -5.79609 78.3668 GPRESSURE: 48604500 -60.1021 30.4337 69.5948 -116.66 -104.659 -10.3496 -114.36 -55.0667 90.0735 PRESSAVG: 48604500 -33.4091 35.6437 49.2547 35.6437 56.9035 11.9649 49.2547 11.9649 -11.5215 GPRESSAVG: 48604500 -33.9829 36.2994 50.0504 33.9457 57.0881 13.9717 48.8866 13.7417 -12.3756 TIMING: 48604500 CPU: 64799.4, 0.0083755/step Wall: 64799.4, 0.0083755/step, 3.24667 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48604500 1896.0348 10361.4979 6883.8494 79.5303 -67834.5570 -402.2487 0.0000 0.0000 21921.7876 -27094.1057 309.7879 -49015.8933 -26914.8745 310.8767 -39.1252 -24.8959 313242.5778 3.9909 3.5765 WRITING COORDINATES TO DCD FILE AT STEP 48605000 WRITING COORDINATES TO RESTART FILE AT STEP 48605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48605000 -558.899 -33.9398 109.493 -33.9398 -44.5202 -8.26511 109.493 -8.26511 -97.5771 GPRESSURE: 48605000 -626.138 -26.5427 148.4 -163.1 106.471 -7.70235 177.8 -171.161 -137.58 PRESSAVG: 48605000 -40.5151 12.2361 -31.3243 12.2361 -17.8943 82.652 -31.3243 82.652 34.6271 GPRESSAVG: 48605000 -39.8182 12.0543 -30.7225 10.1071 -18.555 83.3371 -31.9885 78.5314 34.3543 TIMING: 48605000 CPU: 64803.6, 0.00834556/step Wall: 64803.6, 0.00834556/step, 3.2339 hours remaining, 3852.460938 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: 48605000 1887.6780 10283.0467 6885.6587 88.3736 -67922.0497 -495.6801 0.0000 0.0000 22037.8130 -27235.1598 311.4275 -49272.9728 -27057.5909 311.1598 -233.6656 -219.0822 311159.4922 -7.9274 -8.0063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48605000 LDB: ============= START OF LOAD BALANCING ============== 64806.7 LDB: ============== END OF LOAD BALANCING =============== 64806.7 LDB: =============== DONE WITH MIGRATION ================ 64806.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64807 LDB: Largest compute 138 load 0.038541 is 13.0% of average load 0.295536 LDB: Average compute 0.010178 is 3.4% of average load 0.295536 LDB: TIME 64807 LOAD: AVG 0.295536 MAX 0.320336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64807 LOAD: AVG 0.295536 MAX 0.320336 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64807 LOAD: AVG 0.295536 MAX 0.311371 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64807 LDB: =============== DONE WITH MIGRATION ================ 64807 Info: useSync: 1 useProxySync: 0 PRESSURE: 48605500 -116.72 472.523 184.733 472.523 115.971 -141.331 184.733 -141.331 -215.767 GPRESSURE: 48605500 -220.955 183.782 50.6924 600.137 171.505 -245.024 120.117 -155.591 -93.5775 PRESSAVG: 48605500 -84.5875 29.5071 24.9578 29.5071 19.4016 48.5938 24.9578 48.5938 37.9049 GPRESSAVG: 48605500 -84.24 29.817 26.5907 30.7478 19.6163 46.9177 26.2373 49.184 39.5546 TIMING: 48605500 CPU: 64807.8, 0.00840116/step Wall: 64807.8, 0.00840116/step, 3.25428 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48605500 1810.5622 10225.8853 6874.1105 90.1509 -67983.7165 -581.7803 0.0000 0.0000 22029.7116 -27535.0765 311.3130 -49564.7880 -27355.8943 309.7357 -72.1718 -47.6758 311103.4335 -9.0937 -8.3564 PRESSURE: 48606000 -363.68 184.744 -341.65 184.744 127.338 -187.712 -341.65 -187.712 23.8211 GPRESSURE: 48606000 -317.992 86.4482 -104.131 -65.4038 108.8 -262.904 -610.023 -15.7893 54.9452 PRESSAVG: 48606000 -67.9974 -40.2963 28.0649 -40.2963 37.3877 -11.5029 28.0649 -11.5029 15.4352 GPRESSAVG: 48606000 -67.4815 -40.3587 24.8898 -40.5754 38.9231 -12.2222 27.8252 -11.2663 14.9073 TIMING: 48606000 CPU: 64812, 0.00838403/step Wall: 64812, 0.00838403/step, 3.24648 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48606000 1887.6684 10413.1858 6891.4325 81.6203 -67895.0134 -617.7499 0.0000 0.0000 21920.4118 -27318.4445 309.7684 -49238.8563 -27157.8065 309.5130 -70.8401 -51.4156 311776.2569 -5.0581 -4.5504 PRESSURE: 48606500 83.9993 -19.449 -83.9919 -19.449 10.4737 2.15043 -83.9919 2.15043 -255.75 GPRESSURE: 48606500 307.955 203.137 -1.49247 -128.087 -65.6687 76.8168 -167.522 -37.1113 -338.144 PRESSAVG: 48606500 -26.4648 21.5074 -17.5799 21.5074 16.2233 -38.414 -17.5799 -38.414 0.359902 GPRESSAVG: 48606500 -25.7905 20.7622 -15.3088 22.0323 17.4719 -38.923 -18.5494 -35.0758 0.29422 TIMING: 48606500 CPU: 64816.2, 0.00835426/step Wall: 64816.2, 0.00835426/step, 3.23379 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48606500 1891.9730 10466.1121 6898.5427 91.0339 -67611.9570 -822.2796 0.0000 0.0000 22011.6230 -27074.9519 311.0574 -49086.5749 -26907.4488 310.9014 -53.7591 -31.9527 311243.9984 -3.2939 -2.6748 LDB: ============= START OF LOAD BALANCING ============== 64820.1 LDB: ============== END OF LOAD BALANCING =============== 64820.1 LDB: =============== DONE WITH MIGRATION ================ 64820.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64820.4 LDB: Largest compute 754 load 0.040622 is 13.6% of average load 0.297798 LDB: Average compute 0.010249 is 3.4% of average load 0.297798 LDB: TIME 64820.4 LOAD: AVG 0.297798 MAX 0.318895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64820.4 LOAD: AVG 0.297798 MAX 0.318895 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64820.4 LOAD: AVG 0.297798 MAX 0.313887 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64820.4 LDB: =============== DONE WITH MIGRATION ================ 64820.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48607000 269.167 90.941 -223.538 90.941 313.161 -30.8034 -223.538 -30.8034 593.554 GPRESSURE: 48607000 352.006 295.502 -7.25111 52.2151 221.852 116.147 -137.612 154.963 593.528 PRESSAVG: 48607000 -10.1788 -18.8565 -24.071 -18.8565 38.5662 -16.8669 -24.071 -16.8669 27.154 GPRESSAVG: 48607000 -9.06199 -18.5012 -23.6912 -19.5259 38.0131 -15.8853 -25.2362 -16.8053 27.3059 TIMING: 48607000 CPU: 64820.4, 0.0083982/step Wall: 64820.4, 0.0083982/step, 3.24964 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48607000 1827.5294 10358.5350 6823.8225 77.8364 -67629.4173 -585.1078 0.0000 0.0000 21944.9515 -27181.8504 310.1152 -49126.8019 -27010.9766 310.9584 391.9609 389.1285 311318.2429 18.5138 18.7523 PRESSURE: 48607500 333.642 270.931 94.209 270.931 539.825 -142.422 94.209 -142.422 488.222 GPRESSURE: 48607500 262.277 251.913 156.899 117.821 518.374 -312.903 -53.2842 -86.6896 538.665 PRESSAVG: 48607500 -41.8001 43.0287 -23.9871 43.0287 -9.09406 -44.6848 -23.9871 -44.6848 -3.7575 GPRESSAVG: 48607500 -41.4365 43.788 -23.9798 40.1826 -8.04798 -46.9651 -25.4165 -42.5816 -5.05596 TIMING: 48607500 CPU: 64824.6, 0.0084167/step Wall: 64824.6, 0.0084167/step, 3.25563 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48607500 1887.8348 10303.6167 6835.4304 81.1409 -67761.8090 -565.8574 0.0000 0.0000 22281.9730 -26937.6705 314.8778 -49219.6436 -26767.6056 311.8908 453.8967 439.7719 310615.8714 -18.2172 -18.1802 PRESSURE: 48608000 -314.826 762.122 -89.1399 762.122 4.51899 -124.607 -89.1399 -124.607 -178.178 GPRESSURE: 48608000 -346.384 451.853 -295.3 570.527 59.5221 -19.1493 -248.432 -89.4721 -155.496 PRESSAVG: 48608000 -21.907 21.399 -10.34 21.399 40.1698 28.2022 -10.34 28.2022 -4.08904 GPRESSAVG: 48608000 -21.9413 18.85 -11.6042 22.1502 39.339 28.0517 -10.4501 29.2462 -5.08995 TIMING: 48608000 CPU: 64828.8, 0.00839784/step Wall: 64828.8, 0.00839784/step, 3.24716 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48608000 1849.5959 10383.9450 6831.5158 82.1146 -67599.6959 -793.5210 0.0000 0.0000 22166.8411 -27079.2045 313.2508 -49246.0457 -26915.1804 311.2480 -162.8284 -147.4524 310517.1468 4.7246 4.1026 LDB: ============= START OF LOAD BALANCING ============== 64833.6 LDB: ============== END OF LOAD BALANCING =============== 64833.6 LDB: =============== DONE WITH MIGRATION ================ 64833.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64833.9 LDB: Largest compute 2942 load 0.039226 is 13.2% of average load 0.297488 LDB: Average compute 0.010236 is 3.4% of average load 0.297488 LDB: TIME 64833.9 LOAD: AVG 0.297488 MAX 0.329282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64833.9 LOAD: AVG 0.297488 MAX 0.329282 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64833.9 LOAD: AVG 0.297488 MAX 0.313614 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64833.9 LDB: =============== DONE WITH MIGRATION ================ 64833.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48608500 704.138 -52.0581 20.7681 -52.0581 465.484 -62.6039 20.7681 -62.6039 136.664 GPRESSURE: 48608500 572.579 -190.013 18.8059 177.883 449.365 -20.5193 332.087 14.5402 264.87 PRESSAVG: 48608500 92.0405 8.08711 37.6047 8.08711 -38.9337 26.4661 37.6047 26.4661 5.9827 GPRESSAVG: 48608500 90.116 9.47601 38.7453 6.84004 -40.1847 25.1693 37.8482 26.7785 6.42146 TIMING: 48608500 CPU: 64833, 0.00846956/step Wall: 64833, 0.00846956/step, 3.27372 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48608500 1848.7167 10414.2323 6837.3936 80.8518 -67891.3970 -555.4689 0.0000 0.0000 21833.0206 -27432.6510 308.5334 -49265.6716 -27269.6390 310.4831 435.4289 428.9381 310632.1080 19.6965 18.7843 PRESSURE: 48609000 213.727 -96.8526 325.025 -96.8526 95.3423 -151.498 325.025 -151.498 162.303 GPRESSURE: 48609000 424.172 -16.2508 435.006 -16.1376 131.054 -84.2168 247.646 89.9833 38.7406 PRESSAVG: 48609000 92.1737 36.2761 74.2619 36.2761 -29.9754 47.2984 74.2619 47.2984 -4.40706 GPRESSAVG: 48609000 94.2687 35.842 74.0087 37.7564 -29.4254 49.2466 73.8627 48.1524 -4.52267 TIMING: 48609000 CPU: 64837.2, 0.0083863/step Wall: 64837.2, 0.0083863/step, 3.24037 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48609000 1880.6306 10427.0841 6844.4655 80.3138 -68016.7273 -500.9543 0.0000 0.0000 21895.9020 -27389.2857 309.4220 -49285.1877 -27218.5531 309.0912 157.1243 197.9886 310133.2352 19.2637 20.1069 PRESSURE: 48609500 -414.659 201.067 357.385 201.067 62.1776 -106.747 357.385 -106.747 581.587 GPRESSURE: 48609500 -149.07 205.871 266.815 248.56 49.9846 -182.029 184.965 -25.5507 365.99 PRESSAVG: 48609500 -35.6019 78.5284 17.1178 78.5284 27.2382 47.4115 17.1178 47.4115 40.3166 GPRESSAVG: 48609500 -34.2533 80.0517 18.1954 76.1736 26.3895 47.5238 17.3412 48.2955 42.8372 TIMING: 48609500 CPU: 64841.4, 0.00845881/step Wall: 64841.4, 0.00845881/step, 3.26721 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48609500 1855.9036 10229.2151 6843.7094 94.4526 -68135.5707 -512.4252 0.0000 0.0000 22180.1884 -27444.5269 313.4394 -49624.7153 -27267.8454 309.9557 76.3686 88.9681 309273.1883 10.6509 11.6578 LDB: ============= START OF LOAD BALANCING ============== 64847 LDB: ============== END OF LOAD BALANCING =============== 64847 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64847 LDB: ============= START OF LOAD BALANCING ============== 64847.3 LDB: Largest compute 134 load 0.039571 is 13.2% of average load 0.298757 LDB: Average compute 0.010262 is 3.4% of average load 0.298757 LDB: TIME 64847.3 LOAD: AVG 0.298757 MAX 0.321925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64847.3 LOAD: AVG 0.298757 MAX 0.321925 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64847.4 LOAD: AVG 0.298757 MAX 0.314242 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64847.4 LDB: =============== DONE WITH MIGRATION ================ 64847.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48610000 WRITING COORDINATES TO RESTART FILE AT STEP 48610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48610000 -158.125 -176.207 -365.002 -176.207 55.7709 -141.741 -365.002 -141.741 88.6523 GPRESSURE: 48610000 4.84049 -52.949 -270.868 51.006 112.718 -218.18 -414.578 -257.248 -100.91 PRESSAVG: 48610000 -17.002 103.405 29.3916 103.405 41.624 93.1333 29.3916 93.1333 -6.25472 GPRESSAVG: 48610000 -16.2833 103.7 29.0896 104.743 42.8823 93.8012 29.5902 92.0662 -6.37198 TIMING: 48610000 CPU: 64845.6, 0.00840674/step Wall: 64845.6, 0.00840674/step, 3.24594 hours remaining, 3852.460938 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: 48610000 1866.4663 10249.5783 6864.3327 83.7102 -67888.8128 -575.5896 0.0000 0.0000 21892.9720 -27507.3429 309.3806 -49400.3148 -27324.7223 308.8510 -4.5673 5.5495 309874.7374 6.1224 6.7424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48610000 PRESSURE: 48610500 -655.019 -49.394 520.229 -49.394 -169.086 -116.88 520.229 -116.88 -193.92 GPRESSURE: 48610500 -679.085 -77.5652 322.05 -64.1839 -129.583 -81.4609 365.433 67.6315 -152.881 PRESSAVG: 48610500 -17.1642 54.0378 93.917 54.0378 44.9343 20.647 93.917 20.647 -14.4014 GPRESSAVG: 48610500 -18.5779 53.5671 93.6323 52.4116 45.5117 18.719 94.9369 19.4763 -13.9802 TIMING: 48610500 CPU: 64849.9, 0.00844247/step Wall: 64849.9, 0.00844247/step, 3.25856 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48610500 1910.1766 10353.2449 6847.0287 72.7462 -67563.5418 -657.2753 0.0000 0.0000 21937.7767 -27099.8439 310.0138 -49037.6206 -26930.2062 309.8531 -339.3419 -320.5163 313059.6032 4.4562 4.3179 PRESSURE: 48611000 -34.9356 214.585 -0.633807 214.585 148.278 181.225 -0.633807 181.225 -35.8113 GPRESSURE: 48611000 28.9357 363.273 -16.7541 156.102 260.433 92.6969 -43.844 200.404 -139.829 PRESSAVG: 48611000 -22.5075 3.84097 30.1745 3.84097 -36.1637 11.5431 30.1745 11.5431 9.60923 GPRESSAVG: 48611000 -20.815 2.90906 29.6123 3.7688 -36.4311 12.365 31.2103 9.39641 8.47434 TIMING: 48611000 CPU: 64854.1, 0.00845094/step Wall: 64854.1, 0.00845094/step, 3.26065 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48611000 1867.4833 10345.7435 6859.1382 74.1419 -67548.4978 -590.0504 0.0000 0.0000 21942.3181 -27049.7232 310.0780 -48992.0413 -26884.5948 310.7410 25.8438 49.8464 311596.7368 -16.3540 -16.2572 PRESSURE: 48611500 -313.253 -27.1871 153.849 -27.1871 -407.479 90.8722 153.849 90.8722 126.112 GPRESSURE: 48611500 -251.75 -146.979 89.3001 65.3762 -280.787 16.9063 -3.10936 -18.5348 -106.224 PRESSAVG: 48611500 -13.1345 -26.6318 46.3697 -26.6318 16.8432 42.9131 46.3697 42.9131 -18.8613 GPRESSAVG: 48611500 -14.1983 -25.9379 47.536 -24.1924 16.194 42.4792 47.6951 42.7827 -18.804 TIMING: 48611500 CPU: 64858.3, 0.00836287/step Wall: 64858.3, 0.00836287/step, 3.22551 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48611500 1891.9149 10395.8363 6918.7280 74.5901 -67915.2915 -530.4377 0.0000 0.0000 22032.7837 -27131.8764 311.3564 -49164.6600 -26966.0070 311.9021 -198.2067 -212.9201 311829.1565 -5.0509 -5.6027 LDB: ============= START OF LOAD BALANCING ============== 64860.5 LDB: ============== END OF LOAD BALANCING =============== 64860.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64860.5 LDB: ============= START OF LOAD BALANCING ============== 64860.8 LDB: Largest compute 754 load 0.039919 is 13.5% of average load 0.296571 LDB: Average compute 0.010172 is 3.4% of average load 0.296571 LDB: TIME 64860.8 LOAD: AVG 0.296571 MAX 0.319962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64860.8 LOAD: AVG 0.296571 MAX 0.319962 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64860.8 LOAD: AVG 0.296571 MAX 0.312567 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64860.8 LDB: =============== DONE WITH MIGRATION ================ 64860.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48612000 -41.8593 41.108 245.137 41.108 -506.982 186.818 245.137 186.818 -209.178 GPRESSURE: 48612000 -252.337 -24.5721 142.244 52.2068 -417.983 228.819 159.705 66.7784 -70.013 PRESSAVG: 48612000 -50.2003 -25.1674 51.7781 -25.1674 9.7856 59.6489 51.7781 59.6489 -14.3499 GPRESSAVG: 48612000 -48.7189 -24.8944 52.6736 -24.8026 9.92286 59.3276 51.8313 58.2203 -15.427 TIMING: 48612000 CPU: 64862.5, 0.00840665/step Wall: 64862.5, 0.00840665/step, 3.24123 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48612000 1828.4718 10374.4317 6864.2024 69.9120 -67673.6064 -640.8513 0.0000 0.0000 21872.2056 -27305.2342 309.0872 -49177.4398 -27123.7055 311.1468 -252.6728 -246.7775 311577.0866 -18.2549 -18.0743 PRESSURE: 48612500 -25.1261 19.7689 -377.914 19.7689 -298.892 165.737 -377.914 165.737 321.758 GPRESSURE: 48612500 28.7203 74.2934 -360.644 65.4607 -283.783 156.868 -420.257 268.152 323.878 PRESSAVG: 48612500 -16.6981 -17.6563 44.4712 -17.6563 14.5899 1.72885 44.4712 1.72885 -19.617 GPRESSAVG: 48612500 -17.645 -19.9683 42.638 -16.7486 13.3064 1.51841 45.8529 0.566224 -21.2438 TIMING: 48612500 CPU: 64866.7, 0.00842584/step Wall: 64866.7, 0.00842584/step, 3.24746 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48612500 1861.9875 10276.9365 6858.9274 101.9659 -67799.6372 -684.8467 0.0000 0.0000 22147.2777 -27237.3889 312.9744 -49384.6666 -27067.4182 310.3578 -0.7532 22.9384 311138.0641 -7.2417 -8.5275 PRESSURE: 48613000 -865.236 96.5267 -219.137 96.5267 84.7267 427.865 -219.137 427.865 -329.521 GPRESSURE: 48613000 -673.323 47.2783 -194.18 28.4392 -12.8557 399.456 -339.668 456.32 -337.838 PRESSAVG: 48613000 3.24202 51.49 -28.8855 51.49 36.6004 41.8603 -28.8855 41.8603 -1.85488 GPRESSAVG: 48613000 1.83804 53.6372 -27.441 48.7114 38.512 42.0659 -28.2942 41.9344 -2.01474 TIMING: 48613000 CPU: 64870.9, 0.00841563/step Wall: 64870.9, 0.00841563/step, 3.24236 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48613000 1950.8665 10315.4545 6904.7139 79.2828 -67806.9069 -561.7637 0.0000 0.0000 22062.7552 -27055.5977 311.7799 -49118.3529 -26878.8946 310.8748 -370.0101 -341.3391 312202.9445 12.6625 12.7784 LDB: ============= START OF LOAD BALANCING ============== 64874 LDB: ============== END OF LOAD BALANCING =============== 64874 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64874 LDB: ============= START OF LOAD BALANCING ============== 64874.3 LDB: Largest compute 754 load 0.039261 is 13.2% of average load 0.297898 LDB: Average compute 0.010198 is 3.4% of average load 0.297898 LDB: TIME 64874.3 LOAD: AVG 0.297898 MAX 0.324182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64874.3 LOAD: AVG 0.297898 MAX 0.324182 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64874.3 LOAD: AVG 0.297898 MAX 0.314147 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64874.3 LDB: =============== DONE WITH MIGRATION ================ 64874.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48613500 226.052 -117.263 473.896 -117.263 -303.364 -70.3186 473.896 -70.3186 -101.78 GPRESSURE: 48613500 260.915 -163.071 399.76 -133.684 -215.067 -74.8348 478.397 -30.8481 -102.531 PRESSAVG: 48613500 18.1627 31.5607 33.2971 31.5607 4.62723 -20.8456 33.2971 -20.8456 19.1411 GPRESSAVG: 48613500 19.8452 29.5311 32.5356 29.7156 2.54966 -19.7904 29.9265 -21.1939 18.2589 TIMING: 48613500 CPU: 64875.1, 0.00844968/step Wall: 64875.1, 0.00844968/step, 3.2543 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48613500 1905.1431 10164.4974 6860.2794 89.5794 -68022.4626 -590.1411 0.0000 0.0000 21660.7803 -27932.3241 306.0994 -49593.1044 -27765.4114 308.7720 -59.6975 -18.8945 311263.6533 13.9770 13.5513 PRESSURE: 48614000 795.062 36.7618 -488.764 36.7618 684.078 -373.418 -488.764 -373.418 -165.474 GPRESSURE: 48614000 576.897 188.573 -595.125 96.7447 882.752 -276.509 -313.842 -386.833 -67.3208 PRESSAVG: 48614000 23.8181 -17.9743 -4.5326 -17.9743 -19.9217 19.2947 -4.5326 19.2947 16.6222 GPRESSAVG: 48614000 21.3945 -19.3584 -5.51305 -16.6767 -19.8232 19.9435 -1.39757 22.4707 17.8901 TIMING: 48614000 CPU: 64879.3, 0.00844035/step Wall: 64879.3, 0.00844035/step, 3.24953 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48614000 1844.3213 10334.3854 6883.4363 93.4537 -68098.5521 -502.7046 0.0000 0.0000 21951.6058 -27494.0544 310.2092 -49445.6602 -27324.1254 308.5966 437.8888 464.1097 311695.5351 6.8395 6.4872 PRESSURE: 48614500 25.988 424.533 -301.012 424.533 7.07128 499.425 -301.012 499.425 -887.363 GPRESSURE: 48614500 105.684 326.731 -448.283 302.565 -8.80238 542.208 -151.685 613.057 -956.755 PRESSAVG: 48614500 41.9108 -14.2041 -31.2037 -14.2041 -69.7994 -9.40946 -31.2037 -9.40946 7.54015 GPRESSAVG: 48614500 42.5098 -14.7958 -29.8865 -16.9406 -72.0775 -9.35239 -30.2804 -11.0964 5.36076 TIMING: 48614500 CPU: 64883.6, 0.00845404/step Wall: 64883.6, 0.00845404/step, 3.25363 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48614500 1926.2950 10310.6901 6929.0874 94.0716 -67860.0132 -646.9185 0.0000 0.0000 21840.8481 -27405.9395 308.6441 -49246.7876 -27226.4949 309.3413 -284.7678 -286.6246 311432.0440 -6.7828 -8.0690 LDB: ============= START OF LOAD BALANCING ============== 64887.5 LDB: ============== END OF LOAD BALANCING =============== 64887.5 LDB: =============== DONE WITH MIGRATION ================ 64887.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64887.8 LDB: Largest compute 754 load 0.039882 is 13.4% of average load 0.297582 LDB: Average compute 0.010250 is 3.4% of average load 0.297582 LDB: TIME 64887.8 LOAD: AVG 0.297582 MAX 0.327397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64887.8 LOAD: AVG 0.297582 MAX 0.327397 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64887.8 LOAD: AVG 0.297582 MAX 0.31376 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64887.8 LDB: =============== DONE WITH MIGRATION ================ 64887.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48615000 WRITING COORDINATES TO RESTART FILE AT STEP 48615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48615000 -90.2554 -66.3904 202.688 -66.3904 -316.733 58.5816 202.688 58.5816 554.205 GPRESSURE: 48615000 -63.6836 -130.479 48.1016 32.2909 -293.594 126.726 79.8205 -62.0564 502.854 PRESSAVG: 48615000 -8.67016 15.8713 2.30821 15.8713 -66.3323 -25.4112 2.30821 -25.4112 -15.1431 GPRESSAVG: 48615000 -8.70143 17.3747 2.74743 16.6774 -65.4936 -24.2512 1.2567 -26.2387 -14.6983 TIMING: 48615000 CPU: 64887.8, 0.00845399/step Wall: 64887.8, 0.00845399/step, 3.25244 hours remaining, 3852.460938 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: 48615000 1825.2471 10367.6264 6922.7722 69.9469 -68054.5571 -321.2029 0.0000 0.0000 21851.8191 -27338.3484 308.7991 -49190.1675 -27155.2722 308.9500 49.0720 48.5253 311533.2575 -30.0485 -29.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48615000 PRESSURE: 48615500 53.1344 26.1801 -25.4731 26.1801 172.177 -230.39 -25.4731 -230.39 473.454 GPRESSURE: 48615500 42.1279 -86.2399 143.668 68.591 214.473 -379.873 -75.9354 84.5547 537.302 PRESSAVG: 48615500 -24.2174 -40.6525 -12.158 -40.6525 52.1845 -53.9102 -12.158 -53.9102 18.5093 GPRESSAVG: 48615500 -26.3422 -40.9859 -12 -40.7603 54.3662 -55.1346 -13.2185 -52.303 18.4562 TIMING: 48615500 CPU: 64892, 0.00845676/step Wall: 64892, 0.00845676/step, 3.25233 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48615500 1808.4660 10356.4725 6866.0085 81.6471 -67849.0101 -549.2408 0.0000 0.0000 21849.0980 -27436.5589 308.7606 -49285.6569 -27261.8907 309.7558 232.9218 264.6343 311254.8025 15.4922 15.4934 PRESSURE: 48616000 522.626 86.6076 336.922 86.6076 233.075 -29.4691 336.922 -29.4691 15.9603 GPRESSURE: 48616000 477.322 82.6782 303.5 -22.4241 293.628 -81.2773 556.456 74.7489 64.0625 PRESSAVG: 48616000 3.58548 12.7081 -23.4712 12.7081 -22.0733 27.465 -23.4712 27.465 -1.71924 GPRESSAVG: 48616000 3.91281 12.0014 -24.8128 12.7467 -23.5939 27.9269 -20.7706 27.0772 -2.81777 TIMING: 48616000 CPU: 64896.2, 0.00845238/step Wall: 64896.2, 0.00845238/step, 3.24947 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48616000 1855.5352 10396.9597 6862.5857 67.8315 -67952.5653 -596.4739 0.0000 0.0000 22045.1690 -27320.9583 311.5314 -49366.1272 -27147.9904 310.2357 257.2205 278.3373 309837.4605 -6.7357 -7.4996 LDB: ============= START OF LOAD BALANCING ============== 64901 LDB: ============== END OF LOAD BALANCING =============== 64901 LDB: =============== DONE WITH MIGRATION ================ 64901 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64901.4 LDB: Largest compute 103 load 0.038326 is 12.9% of average load 0.297181 LDB: Average compute 0.010238 is 3.4% of average load 0.297181 LDB: TIME 64901.4 LOAD: AVG 0.297181 MAX 0.321737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64901.4 LOAD: AVG 0.297181 MAX 0.321737 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64901.4 LOAD: AVG 0.297181 MAX 0.313318 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64901.4 LDB: =============== DONE WITH MIGRATION ================ 64901.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48616500 -269.203 174.872 45.4934 174.872 337.682 -645.988 45.4934 -645.988 -323.969 GPRESSURE: 48616500 -63.5751 141.476 42.369 -63.7772 203.544 -644.894 -13.8912 -638.728 -350.499 PRESSAVG: 48616500 -19.6898 -69.6693 -29.1508 -69.6693 -27.4236 6.66643 -29.1508 6.66643 14.9089 GPRESSAVG: 48616500 -18.1009 -72.0375 -28.6319 -70.8036 -26.2253 7.83036 -30.0265 6.41352 14.0393 TIMING: 48616500 CPU: 64900.5, 0.00849863/step Wall: 64900.5, 0.00849863/step, 3.26607 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48616500 1891.6460 10342.0673 6867.6591 72.9866 -67828.5756 -531.1447 0.0000 0.0000 21906.6446 -27278.7168 309.5739 -49185.3613 -27114.7075 310.6480 -85.1635 -70.1765 311253.5223 -10.7348 -10.0956 PRESSURE: 48617000 422.204 8.09736 163.554 8.09736 34.7023 -258.465 163.554 -258.465 77.2766 GPRESSURE: 48617000 399.317 -22.277 171.369 46.3437 144.654 -179.291 117.901 -426.772 33.4974 PRESSAVG: 48617000 -87.616 -35.2966 -51.7257 -35.2966 120.979 -119.764 -51.7257 -119.764 6.80095 GPRESSAVG: 48617000 -86.1389 -32.9897 -53.5267 -35.93 120.064 -118.778 -52.5876 -119.481 6.2264 TIMING: 48617000 CPU: 64904.7, 0.0084016/step Wall: 64904.7, 0.0084016/step, 3.22761 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48617000 1899.0277 10408.9860 6857.3634 84.0246 -67707.4100 -575.3651 0.0000 0.0000 22063.5796 -26969.7938 311.7916 -49033.3734 -26808.2605 311.4402 178.0610 192.4896 311378.6982 13.3880 13.3839 PRESSURE: 48617500 545.973 208.642 48.7799 208.642 -84.9817 -141.62 48.7799 -141.62 182.793 GPRESSURE: 48617500 348.916 423.778 49.7965 271.898 69.7589 -114.628 295.543 -1.32037 315.442 PRESSAVG: 48617500 -32.0086 61.7873 -9.76021 61.7873 44.7608 -53.8422 -9.76021 -53.8422 12.8285 GPRESSAVG: 48617500 -32.2045 62.4488 -10.288 59.9113 44.2315 -55.4734 -8.3964 -54.5181 13.1023 TIMING: 48617500 CPU: 64908.9, 0.00842714/step Wall: 64908.9, 0.00842714/step, 3.23626 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48617500 1901.4573 10363.6810 6830.8836 86.1217 -67544.3873 -577.3262 0.0000 0.0000 21939.6279 -26999.9420 310.0400 -48939.5700 -26822.5933 312.3285 214.5946 244.7057 312226.1370 8.5269 8.3764 LDB: ============= START OF LOAD BALANCING ============== 64914.5 LDB: ============== END OF LOAD BALANCING =============== 64914.5 LDB: =============== DONE WITH MIGRATION ================ 64914.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64914.9 LDB: Largest compute 143 load 0.038516 is 13.0% of average load 0.297344 LDB: Average compute 0.010199 is 3.4% of average load 0.297344 LDB: TIME 64914.9 LOAD: AVG 0.297344 MAX 0.320814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64914.9 LOAD: AVG 0.297344 MAX 0.320814 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64914.9 LOAD: AVG 0.297344 MAX 0.313612 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64914.9 LDB: =============== DONE WITH MIGRATION ================ 64914.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48618000 -333.649 -230.191 93.6189 -230.191 -200.253 278.996 93.6189 278.996 464.52 GPRESSURE: 48618000 -213.2 -285.138 62.1852 -98.3983 -74.7582 43.0881 144.642 -34.4883 257.767 PRESSAVG: 48618000 -45.821 46.9165 -44.7779 46.9165 -44.1187 -6.73117 -44.7779 -6.73117 -10.2956 GPRESSAVG: 48618000 -45.217 48.4044 -46.2426 45.8299 -43.3067 -6.56275 -46.5939 -6.8906 -12.7401 TIMING: 48618000 CPU: 64913.1, 0.00846137/step Wall: 64913.1, 0.00846137/step, 3.24823 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48618000 1818.9676 10233.5121 6895.0075 80.8506 -67841.0426 -567.1545 0.0000 0.0000 21964.2872 -27415.5720 310.3884 -49379.8593 -27232.9173 309.7925 -23.1274 -10.0637 311946.3418 -33.4117 -33.7546 PRESSURE: 48618500 174.681 -95.7879 -6.89438 -95.7879 -75.8482 -604.252 -6.89438 -604.252 -356.834 GPRESSURE: 48618500 201.74 -138.678 72.3613 -83.8041 -132.411 -489.655 31.8728 -224.208 -243.042 PRESSAVG: 48618500 34.4204 10.6438 19.6195 10.6438 -11.9995 14.4866 19.6195 14.4866 2.01877 GPRESSAVG: 48618500 34.3523 10.7017 19.0509 9.20803 -14.4724 15.8919 19.5381 15.1979 2.82482 TIMING: 48618500 CPU: 64917.3, 0.00835244/step Wall: 64917.3, 0.00835244/step, 3.20525 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48618500 1897.7291 10192.4324 6836.5541 76.2377 -67615.5074 -569.7497 0.0000 0.0000 21888.1609 -27294.1429 309.3127 -49182.3038 -27122.5069 309.1516 -86.0005 -57.9045 311429.2713 8.1466 7.5682 PRESSURE: 48619000 -465.915 210.076 -229.047 210.076 -308.238 -262.408 -229.047 -262.408 -471.313 GPRESSURE: 48619000 -418.005 239.914 -328.353 338.175 -281.148 -323.895 -272.005 -130.821 -474.386 PRESSAVG: 48619000 52.8868 -19.5639 38.9782 -19.5639 -4.45306 -14.6486 38.9782 -14.6486 -9.44307 GPRESSAVG: 48619000 52.2358 -19.1009 38.8081 -18.8358 -4.34611 -16.0326 38.6048 -14.5811 -10.9927 TIMING: 48619000 CPU: 64921.5, 0.00836545/step Wall: 64921.5, 0.00836546/step, 3.20908 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48619000 1861.7713 10444.6530 6849.5914 87.1716 -67325.5963 -852.5257 0.0000 0.0000 21798.0654 -27136.8694 308.0395 -48934.9348 -26980.7671 310.4733 -415.1552 -391.1799 311704.7110 12.9969 12.2990 PRESSURE: 48619500 462.375 199.197 305.298 199.197 769.884 -56.4356 305.298 -56.4356 859.597 GPRESSURE: 48619500 457.331 330.153 289.426 317.877 737.532 65.5812 272.947 -94.0952 959.195 PRESSAVG: 48619500 -68.6765 -27.9473 -11.033 -27.9473 57.1875 -29.1524 -11.033 -29.1524 -28.2987 GPRESSAVG: 48619500 -68.9603 -26.4186 -10.6527 -28.2822 56.1003 -29.862 -12.8063 -27.3693 -26.9652 TIMING: 48619500 CPU: 64925.7, 0.00841119/step Wall: 64925.7, 0.00841119/step, 3.22546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48619500 1849.3475 10354.2103 6843.0549 99.1604 -68011.2896 -308.6564 0.0000 0.0000 21916.5006 -27257.6723 309.7131 -49174.1730 -27099.5795 309.5795 697.2850 718.0194 311471.9245 -13.2626 -13.2751 LDB: ============= START OF LOAD BALANCING ============== 64927.9 LDB: ============== END OF LOAD BALANCING =============== 64927.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64927.9 LDB: ============= START OF LOAD BALANCING ============== 64928.3 LDB: Largest compute 2960 load 0.037743 is 12.7% of average load 0.297175 LDB: Average compute 0.010199 is 3.4% of average load 0.297175 LDB: TIME 64928.3 LOAD: AVG 0.297175 MAX 0.320985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64928.3 LOAD: AVG 0.297175 MAX 0.320985 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64928.3 LOAD: AVG 0.297175 MAX 0.313239 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64928.3 LDB: =============== DONE WITH MIGRATION ================ 64928.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48620000 WRITING COORDINATES TO RESTART FILE AT STEP 48620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48620000 80.776 -255.815 -179.083 -255.815 -383.9 -129.759 -179.083 -129.759 -196.727 GPRESSURE: 48620000 80.8699 -381.015 -123.575 -349.311 -309.081 -53.5757 -137.335 -137.719 -276.223 PRESSAVG: 48620000 -32.3897 -41.0819 33.8012 -41.0819 45.3543 -19.5151 33.8012 -19.5151 -14.4182 GPRESSAVG: 48620000 -34.1547 -41.7457 32.8896 -38.4353 45.3678 -20.6473 33.9823 -20.3879 -12.1996 TIMING: 48620000 CPU: 64929.9, 0.00844904/step Wall: 64929.9, 0.00844904/step, 3.2388 hours remaining, 3852.460938 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: 48620000 1841.9806 10349.5166 6816.5491 80.8545 -67741.2592 -554.1156 0.0000 0.0000 21891.9588 -27314.5151 309.3663 -49206.4739 -27141.1729 310.5175 -166.6173 -168.1448 312254.9320 -0.4845 -0.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48620000 PRESSURE: 48620500 -412.171 -288.778 -213.182 -288.778 -181.261 32.1781 -213.182 32.1781 -211.454 GPRESSURE: 48620500 -407.106 -226.385 -262.012 -242.813 -140.092 -25.4327 -25.8772 132.987 -278.029 PRESSAVG: 48620500 -16.9036 22.5458 -21.4588 22.5458 90.116 -5.25171 -21.4588 -5.25171 -25.843 GPRESSAVG: 48620500 -17.6259 25.1966 -20.4394 20.4374 90.2348 -3.15099 -18.2058 -6.70852 -27.2351 TIMING: 48620500 CPU: 64934.1, 0.00840357/step Wall: 64934.1, 0.00840357/step, 3.2202 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48620500 1903.0287 10378.1529 6866.3081 81.8690 -67884.5198 -575.5436 0.0000 0.0000 21838.0769 -27392.6279 308.6049 -49230.7048 -27223.8834 309.6875 -268.2954 -275.0756 310845.0117 15.7898 15.1246 PRESSURE: 48621000 45.8398 46.8871 30.6732 46.8871 187.636 458.452 30.6732 458.452 625.131 GPRESSURE: 48621000 109.56 47.5113 123.779 10.9244 168.312 349.572 26.6674 256.024 650.149 PRESSAVG: 48621000 -8.38175 -13.8518 3.2156 -13.8518 -3.05639 18.8945 3.2156 18.8945 -24.8724 GPRESSAVG: 48621000 -8.62186 -15.0539 1.8803 -13.3602 -3.1018 19.7373 3.5933 19.2913 -25.5473 TIMING: 48621000 CPU: 64938.3, 0.00839946/step Wall: 64938.3, 0.00839946/step, 3.21746 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48621000 1890.0486 10375.2427 6866.7042 86.4928 -67673.9942 -758.0183 0.0000 0.0000 22015.4900 -27198.0342 311.1120 -49213.5243 -27024.8686 310.3977 286.2021 309.3404 310657.6848 -12.1035 -12.4237 LDB: ============= START OF LOAD BALANCING ============== 64941.4 LDB: ============== END OF LOAD BALANCING =============== 64941.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64941.4 LDB: ============= START OF LOAD BALANCING ============== 64941.8 LDB: Largest compute 2942 load 0.043673 is 14.6% of average load 0.299410 LDB: Average compute 0.010278 is 3.4% of average load 0.299410 LDB: TIME 64941.8 LOAD: AVG 0.29941 MAX 0.327008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64941.8 LOAD: AVG 0.29941 MAX 0.327008 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64941.8 LOAD: AVG 0.29941 MAX 0.315578 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64941.8 LDB: =============== DONE WITH MIGRATION ================ 64941.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48621500 -274.254 -234.02 341.001 -234.02 -426.984 462.968 341.001 462.968 178.656 GPRESSURE: 48621500 -315.276 -12.5236 361.105 -84.0964 -381.203 654.79 156.838 283.972 214.84 PRESSAVG: 48621500 12.3477 7.13113 36.1893 7.13113 31.0785 53.9828 36.1893 53.9828 -1.64349 GPRESSAVG: 48621500 12.3083 6.42128 36.2377 9.55449 32.5498 53.7079 36.6798 54.8613 -1.44143 TIMING: 48621500 CPU: 64942.6, 0.00846373/step Wall: 64942.6, 0.00846373/step, 3.2409 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48621500 1866.1004 10453.0341 6887.1764 82.5591 -67596.3329 -630.3458 0.0000 0.0000 21866.5628 -27071.2459 309.0074 -48937.8087 -26897.6445 311.2108 -174.1940 -160.5460 311310.9327 13.9276 14.4722 PRESSURE: 48622000 392.799 -12.4145 153.495 -12.4145 9.43355 -443.976 153.495 -443.976 -45.1874 GPRESSURE: 48622000 344.044 -100.863 233.441 31.7905 39.2035 -399.454 152.37 -369.763 95.8272 PRESSAVG: 48622000 13.288 18.6722 38.7077 18.6722 -12.4711 28.2071 38.7077 28.2071 -11.1094 GPRESSAVG: 48622000 12.8433 21.6879 38.8426 18.2145 -12.5839 29.3641 39.2535 29.3112 -11.2669 TIMING: 48622000 CPU: 64946.8, 0.00844823/step Wall: 64946.8, 0.00844823/step, 3.2338 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48622000 1802.5128 10398.2705 6796.2171 73.7903 -67694.4423 -708.1324 0.0000 0.0000 22132.0583 -27199.7257 312.7593 -49331.7840 -27022.5072 310.9030 119.0150 159.6916 310600.4952 -3.4308 -3.6692 PRESSURE: 48622500 -64.5654 223.919 -100.243 223.919 370.853 249.232 -100.243 249.232 -178.178 GPRESSURE: 48622500 -34.7099 470.814 -105.866 189.099 243.775 50.3137 209.87 73.842 -45.3258 PRESSAVG: 48622500 -44.2336 -23.1036 38.6837 -23.1036 19.0765 -7.53845 38.6837 -7.53845 25.8229 GPRESSAVG: 48622500 -43.7104 -24.6107 38.3754 -22.8232 16.9722 -8.9767 39.2915 -7.10919 27.7151 TIMING: 48622500 CPU: 64951, 0.00845314/step Wall: 64951, 0.00845314/step, 3.2345 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48622500 1840.6461 10381.2454 6829.2045 76.9494 -67902.8167 -544.8771 0.0000 0.0000 22059.9658 -27259.6826 311.7405 -49319.6484 -27084.7745 310.9864 42.7033 54.5796 311238.3285 0.2219 0.3257 LDB: ============= START OF LOAD BALANCING ============== 64954.9 LDB: ============== END OF LOAD BALANCING =============== 64954.9 LDB: =============== DONE WITH MIGRATION ================ 64954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64955.3 LDB: Largest compute 952 load 0.041639 is 14.0% of average load 0.297779 LDB: Average compute 0.010229 is 3.4% of average load 0.297779 LDB: TIME 64955.3 LOAD: AVG 0.297779 MAX 0.326487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64955.3 LOAD: AVG 0.297779 MAX 0.326487 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64955.3 LOAD: AVG 0.297779 MAX 0.313996 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64955.3 LDB: =============== DONE WITH MIGRATION ================ 64955.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48623000 245.393 7.40197 28.2719 7.40197 586.761 -193.187 28.2719 -193.187 261.975 GPRESSURE: 48623000 525.562 -182.751 75.1148 23.7774 405.831 119.434 86.7071 -187.428 242.707 PRESSAVG: 48623000 -3.67373 15.2645 19.7669 15.2645 20.8729 5.77864 19.7669 5.77864 9.29114 GPRESSAVG: 48623000 -4.99566 15.715 19.5521 14.4187 20.9485 7.27711 18.9743 7.43625 9.54413 TIMING: 48623000 CPU: 64955.2, 0.00843591/step Wall: 64955.2, 0.00843591/step, 3.22674 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48623000 1858.2098 10277.7017 6862.9466 86.2381 -67897.3234 -484.8248 0.0000 0.0000 22047.1464 -27249.9056 311.5594 -49297.0520 -27071.2776 310.1769 364.7097 391.3667 310713.0438 8.8301 8.4990 PRESSURE: 48623500 13.0421 2.36464 -189.84 2.36464 336.145 -113.084 -189.84 -113.084 681.917 GPRESSURE: 48623500 112.804 -89.726 -87.464 39.367 382.38 -82.2888 -71.8298 -188.323 596.446 PRESSAVG: 48623500 -24.7435 -13.0758 -5.7744 -13.0758 -2.93421 52.8155 -5.7744 52.8155 -20.2536 GPRESSAVG: 48623500 -25.6295 -13.4652 -6.47863 -11.2592 -2.93263 51.1706 -5.40944 51.1357 -19.5263 TIMING: 48623500 CPU: 64959.4, 0.00833488/step Wall: 64959.4, 0.00833488/step, 3.18693 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48623500 1882.3600 10273.2554 6927.9727 75.1184 -67884.6311 -424.9242 0.0000 0.0000 22091.7116 -27059.1371 312.1891 -49150.8487 -26887.0058 310.9233 343.7013 363.8765 311431.0324 -15.9771 -16.0295 PRESSURE: 48624000 297.22 8.64646 -233.015 8.64645 103.479 331.114 -233.015 331.114 -789.641 GPRESSURE: 48624000 325.485 -38.547 -456.21 22.6321 -27.1487 385.072 -390.994 196.04 -602.335 PRESSAVG: 48624000 -6.32769 -29.9707 -31.5492 -29.9707 50.2461 33.6425 -31.5492 33.6425 3.29782 GPRESSAVG: 48624000 -3.89363 -29.5305 -32.2805 -30.6276 49.4149 34.1972 -32.8853 35.2803 2.61458 TIMING: 48624000 CPU: 64963.6, 0.00842484/step Wall: 64963.6, 0.00842484/step, 3.22016 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48624000 1848.9568 10426.5803 6893.1864 76.6421 -68020.5498 -504.7819 0.0000 0.0000 22226.9796 -27052.9865 314.1007 -49279.9661 -26873.5136 310.8384 -129.6474 -101.3328 311161.6103 15.7387 16.0453 LDB: ============= START OF LOAD BALANCING ============== 64968.4 LDB: ============== END OF LOAD BALANCING =============== 64968.4 LDB: =============== DONE WITH MIGRATION ================ 64968.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64968.7 LDB: Largest compute 754 load 0.040553 is 13.7% of average load 0.296955 LDB: Average compute 0.010225 is 3.4% of average load 0.296955 LDB: TIME 64968.7 LOAD: AVG 0.296955 MAX 0.320471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64968.7 LOAD: AVG 0.296955 MAX 0.320471 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64968.7 LOAD: AVG 0.296955 MAX 0.312292 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64968.7 LDB: =============== DONE WITH MIGRATION ================ 64968.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48624500 27.4512 238.538 -113.172 238.538 372.418 -194.392 -113.172 -194.392 -277.369 GPRESSURE: 48624500 -15.2907 136.847 5.36101 188.998 474.655 -322.056 -85.7565 -88.9132 -285.268 PRESSAVG: 48624500 -5.30518 28.66 -23.3831 28.66 -0.186748 25.2274 -23.3831 25.2274 -41.7066 GPRESSAVG: 48624500 -6.42723 29.0548 -22.3323 28.6253 -0.507278 25.9989 -23.3538 25.6681 -41.6829 TIMING: 48624500 CPU: 64967.8, 0.00844002/step Wall: 64967.8, 0.00844002/step, 3.22479 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48624500 1928.9245 10429.4815 6820.9488 93.2366 -67690.2611 -680.8126 0.0000 0.0000 21686.3233 -27412.1589 306.4604 -49098.4822 -27236.2658 310.4106 40.8331 58.0321 311689.6673 -15.7328 -16.2058 WRITING COORDINATES TO DCD FILE AT STEP 48625000 WRITING COORDINATES TO RESTART FILE AT STEP 48625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48625000 238.618 33.3919 212.75 33.3919 -94.7034 70.4252 212.75 70.4252 447.439 GPRESSURE: 48625000 356.966 9.38406 147.626 207.075 -114.158 179.198 180.23 179.161 327.886 PRESSAVG: 48625000 35.4324 -2.71749 -26.7676 -2.71749 -33.787 37.1848 -26.7676 37.1848 5.71839 GPRESSAVG: 48625000 36.054 -5.26062 -26.8355 1.21216 -35.1738 35.2209 -27.2585 36.7733 6.14703 TIMING: 48625000 CPU: 64972.1, 0.00845734/step Wall: 64972.1, 0.00845734/step, 3.23024 hours remaining, 3852.460938 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: 48625000 1817.7980 10206.6346 6849.5045 76.2940 -67838.3700 -596.2889 0.0000 0.0000 22009.5136 -27474.9142 311.0276 -49484.4278 -27300.3527 309.5508 197.1179 190.2313 312009.1852 2.4546 2.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48625000 PRESSURE: 48625500 136.77 246.872 168.415 246.872 189.031 290.984 168.415 290.984 -315.542 GPRESSURE: 48625500 337.545 210.303 -2.79982 95.3311 74.8281 191.524 135.945 405.028 -285.188 PRESSAVG: 48625500 102.386 -18.2642 22.238 -18.2642 -39.7566 92.747 22.238 92.747 15.0099 GPRESSAVG: 48625500 102.634 -17.4668 22.8337 -18.3751 -39.9543 94.1595 21.6997 93.3264 13.6494 TIMING: 48625500 CPU: 64976.3, 0.00838755/step Wall: 64976.3, 0.00838755/step, 3.20241 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48625500 1861.4554 10187.0265 6789.7336 83.1762 -67898.5952 -651.0090 0.0000 0.0000 21937.3097 -27690.9027 310.0072 -49628.2124 -27506.1618 308.8565 3.4194 42.3951 311372.7954 25.8797 25.4431 LDB: ============= START OF LOAD BALANCING ============== 64981.9 LDB: ============== END OF LOAD BALANCING =============== 64981.9 LDB: =============== DONE WITH MIGRATION ================ 64981.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64982.2 LDB: Largest compute 754 load 0.043939 is 14.8% of average load 0.296477 LDB: Average compute 0.010176 is 3.4% of average load 0.296477 LDB: TIME 64982.2 LOAD: AVG 0.296477 MAX 0.315021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64982.2 LOAD: AVG 0.296477 MAX 0.315021 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64982.2 LOAD: AVG 0.296477 MAX 0.31269 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64982.2 LDB: =============== DONE WITH MIGRATION ================ 64982.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48626000 -283.673 -110.344 -266.816 -110.344 334.97 -69.221 -266.816 -69.221 655.709 GPRESSURE: 48626000 -340.543 -244.697 -183.461 -67.3476 483.144 -60.4399 -406.1 -89.6807 570.554 PRESSAVG: 48626000 47.4997 -22.7479 -37.8559 -22.7479 -55.8101 48.6555 -37.8559 48.6555 30.1972 GPRESSAVG: 48626000 49.3393 -20.0759 -38.1183 -22.7205 -54.9428 49.6408 -37.9432 48.2328 30.5747 TIMING: 48626000 CPU: 64980.5, 0.00844201/step Wall: 64980.5, 0.00844201/step, 3.22203 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48626000 1868.9911 10297.6500 6811.6188 71.4071 -68054.8636 -532.3922 0.0000 0.0000 21733.2711 -27804.3178 307.1238 -49537.5889 -27640.3566 307.5447 235.6685 237.7182 311667.3923 7.2956 8.3237 PRESSURE: 48626500 421.72 -194.401 -65.117 -194.401 48.6974 72.2379 -65.117 72.2379 377.153 GPRESSURE: 48626500 471.263 -159.855 -147.604 20.6271 87.3608 109.407 0.273375 185.857 340.754 PRESSAVG: 48626500 16.0257 -34.3903 17.1399 -34.3903 9.72489 47.7926 17.1399 47.7926 7.16288 GPRESSAVG: 48626500 15.0058 -35.2786 17.6866 -33.1482 11.0952 45.5501 17.7369 48.3104 6.43403 TIMING: 48626500 CPU: 64984.7, 0.00838809/step Wall: 64984.7, 0.00838809/step, 3.20029 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48626500 1829.3452 10375.6636 6782.3256 96.8010 -67720.4196 -639.2787 0.0000 0.0000 21957.3791 -27318.1837 310.2908 -49275.5629 -27149.6164 307.7869 282.5238 299.7926 312739.2243 10.9712 10.8450 PRESSURE: 48627000 610.75 -51.7631 -91.7133 -51.7631 -128.827 22.7882 -91.7133 22.7882 -260.433 GPRESSURE: 48627000 491.545 -19.8904 -110.907 -80.9152 -6.17502 93.3354 -43.8644 -91.1596 -257.932 PRESSAVG: 48627000 11.8289 -10.7401 1.55881 -10.7401 -31.8403 -17.3602 1.55881 -17.3602 47.5035 GPRESSAVG: 48627000 12.0556 -9.70599 1.44519 -10.4161 -30.3813 -16.7739 1.52526 -17.6551 45.9968 TIMING: 48627000 CPU: 64988.9, 0.00839429/step Wall: 64988.9, 0.00839429/step, 3.20149 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48627000 1852.2749 10489.2276 6780.9522 75.0379 -68056.3582 -466.5581 0.0000 0.0000 22051.5112 -27273.9126 311.6210 -49325.4239 -27106.9198 310.1073 73.8302 75.8126 310865.9294 9.1640 9.2237 PRESSURE: 48627500 29.2131 -486.559 -458.881 -486.559 -175.75 -182.819 -458.881 -182.819 -196.93 GPRESSURE: 48627500 -18.3859 -307.526 -409.481 -322.31 -169.949 -133.938 -225.839 -138.159 -129.011 PRESSAVG: 48627500 124.542 -49.612 -31.2442 -49.612 -98.3704 -22.0604 -31.2442 -22.0604 -9.92447 GPRESSAVG: 48627500 125.404 -49.9021 -30.6738 -50.6817 -99.5119 -20.8533 -30.9199 -22.0471 -7.01938 TIMING: 48627500 CPU: 64993.1, 0.00844308/step Wall: 64993.1, 0.00844308/step, 3.21892 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48627500 1901.4699 10358.4001 6834.6163 84.4899 -67723.9397 -807.5015 0.0000 0.0000 21911.9384 -27440.5265 309.6487 -49352.4649 -27265.9162 308.9993 -114.4891 -105.7821 310456.8284 5.4158 6.2909 LDB: ============= START OF LOAD BALANCING ============== 64995.3 LDB: ============== END OF LOAD BALANCING =============== 64995.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64995.3 LDB: ============= START OF LOAD BALANCING ============== 64995.7 LDB: Largest compute 754 load 0.038215 is 12.9% of average load 0.297383 LDB: Average compute 0.010229 is 3.4% of average load 0.297383 LDB: TIME 64995.7 LOAD: AVG 0.297383 MAX 0.31697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 64995.7 LOAD: AVG 0.297383 MAX 0.31697 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 64995.7 LOAD: AVG 0.297383 MAX 0.313004 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 64995.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64995.7 PRESSURE: 48628000 -273.656 -232.345 108.595 -232.345 146.101 -4.97351 108.595 -4.97351 -66.9441 GPRESSURE: 48628000 -312.513 -250.231 61.5147 -191.863 300.245 -159.531 110.908 -37.5996 -121.963 PRESSAVG: 48628000 37.7922 -19.7715 5.19861 -19.7715 -68.3438 -46.802 5.19861 -46.802 11.6166 GPRESSAVG: 48628000 39.0415 -20.9746 5.23122 -20.0889 -67.5197 -48.1854 4.55121 -46.8052 10.54 TIMING: 48628000 CPU: 64997.3, 0.00842938/step Wall: 64997.3, 0.00842938/step, 3.21253 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48628000 1905.3839 10325.0774 6818.7838 83.1835 -67846.4263 -544.1888 0.0000 0.0000 21868.0298 -27390.1568 309.0282 -49258.1866 -27216.3555 309.3026 -64.8330 -44.7437 311873.6855 -6.3117 -5.9794 PRESSURE: 48628500 -69.9155 173.377 31.7207 173.377 -450.046 80.0766 31.7207 80.0766 314.791 GPRESSURE: 48628500 -80.8072 116.054 -7.86303 144.849 -337.003 -19.5504 -64.9034 -139.195 217.467 PRESSAVG: 48628500 92.7561 -56.2428 -1.1922 -56.2428 -50.1938 -27.6348 -1.1922 -27.6348 -2.7623 GPRESSAVG: 48628500 94.9168 -55.9273 -1.54801 -57.1949 -52.5981 -27.2507 -1.74201 -29.6266 -1.3019 TIMING: 48628500 CPU: 65001.5, 0.00841607/step Wall: 65001.5, 0.00841607/step, 3.20629 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48628500 1938.2557 10427.9601 6896.6487 82.0016 -67526.9095 -772.4596 0.0000 0.0000 21822.7079 -27131.7951 308.3877 -48954.5030 -26962.1271 310.3297 -68.3902 -66.7810 311323.9358 13.2667 13.6723 PRESSURE: 48629000 375.597 -89.4482 277.262 -89.4482 -325.72 60.2424 277.262 60.2424 809.085 GPRESSURE: 48629000 520.186 -200.822 167.106 53.7856 -218.608 42.5155 135.903 85.5738 664.084 PRESSAVG: 48629000 48.5103 -39.8272 21.3916 -39.8272 -38.1675 46.9839 21.3916 46.9839 4.22125 GPRESSAVG: 48629000 48.5162 -41.853 18.778 -35.9948 -37.5731 46.9567 21.857 47.9763 3.05792 TIMING: 48629000 CPU: 65005.7, 0.00840927/step Wall: 65005.7, 0.00840928/step, 3.20253 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48629000 1844.9574 10390.4641 6923.1632 89.6018 -67656.1933 -659.6636 0.0000 0.0000 21911.2450 -27156.4254 309.6389 -49067.6704 -26987.2036 311.2536 286.3205 321.8871 310683.3191 4.8547 4.6670 LDB: ============= START OF LOAD BALANCING ============== 65008.8 LDB: ============== END OF LOAD BALANCING =============== 65008.8 LDB: =============== DONE WITH MIGRATION ================ 65008.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65009.1 LDB: Largest compute 2937 load 0.039597 is 13.3% of average load 0.298259 LDB: Average compute 0.010242 is 3.4% of average load 0.298259 LDB: TIME 65009.1 LOAD: AVG 0.298259 MAX 0.322216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65009.1 LOAD: AVG 0.298259 MAX 0.322216 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65009.1 LOAD: AVG 0.298259 MAX 0.314289 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65009.1 LDB: =============== DONE WITH MIGRATION ================ 65009.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48629500 303.42 -324.754 113.809 -324.754 62.2544 712.938 113.809 712.938 -168.137 GPRESSURE: 48629500 224.095 -296.423 129.889 -385.5 66.8974 602.649 1.59395 334.016 -33.1344 PRESSAVG: 48629500 65.1472 -55.3443 13.6561 -55.3443 -72.6886 5.19317 13.6561 5.19317 16.8753 GPRESSAVG: 48629500 65.4907 -53.9965 13.6258 -55.1455 -71.0691 4.48898 10.9092 5.93702 17.6566 TIMING: 48629500 CPU: 65009.9, 0.00845307/step Wall: 65009.9, 0.00845307/step, 3.21804 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48629500 1866.6887 10361.5941 6848.9935 79.2202 -67917.2053 -468.7518 0.0000 0.0000 21910.0981 -27319.3625 309.6227 -49229.4606 -27152.4338 310.4898 65.8457 85.9525 313270.3350 3.1113 4.0261 WRITING COORDINATES TO DCD FILE AT STEP 48630000 WRITING COORDINATES TO RESTART FILE AT STEP 48630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48630000 -112.991 -319.46 120.904 -319.46 -12.6235 223.004 120.904 223.004 435.916 GPRESSURE: 48630000 2.72486 -453.051 75.0071 -206.696 43.5476 242.95 67.0183 296.313 378.471 PRESSAVG: 48630000 93.337 -19.8901 36.7755 -19.8901 -56.418 -45.5155 36.7755 -45.5155 19.314 GPRESSAVG: 48630000 93.6912 -19.6277 35.5943 -18.6094 -54.9342 -44.1237 35.4791 -46.6152 19.5964 TIMING: 48630000 CPU: 65014.2, 0.00853206/step Wall: 65014.2, 0.00853206/step, 3.24692 hours remaining, 3852.460938 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: 48630000 1887.8031 10312.4338 6830.7673 69.1855 -68085.8793 -410.8736 0.0000 0.0000 21851.8429 -27544.7202 308.7994 -49396.5631 -27373.3583 309.4657 103.4340 141.5812 311422.1653 18.7443 19.4511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48630000 PRESSURE: 48630500 699.424 61.0909 215.902 61.0909 162.049 326.172 215.902 326.172 570.681 GPRESSURE: 48630500 653.792 174.409 226.632 151.045 212.547 254.138 172.49 375.063 636.963 PRESSAVG: 48630500 37.6239 -102.2 17.5391 -102.2 -12.7442 -43.574 17.5391 -43.574 -28.6322 GPRESSAVG: 48630500 35.5683 -100.394 19.6399 -105.335 -10.7297 -44.2205 18.398 -41.6935 -27.4642 TIMING: 48630500 CPU: 65018.5, 0.0084843/step Wall: 65018.5, 0.0084843/step, 3.22757 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48630500 1829.8617 10399.3824 6797.3839 81.7814 -67767.7007 -603.6865 0.0000 0.0000 21994.2312 -27268.7466 310.8116 -49262.9778 -27104.7396 309.5547 477.3848 501.1007 311076.4201 -1.2508 -0.8752 LDB: ============= START OF LOAD BALANCING ============== 65022.4 LDB: ============== END OF LOAD BALANCING =============== 65022.4 LDB: =============== DONE WITH MIGRATION ================ 65022.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65022.7 LDB: Largest compute 754 load 0.040531 is 13.6% of average load 0.297778 LDB: Average compute 0.010228 is 3.4% of average load 0.297778 LDB: TIME 65022.7 LOAD: AVG 0.297778 MAX 0.322464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65022.7 LOAD: AVG 0.297778 MAX 0.322464 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65022.7 LOAD: AVG 0.297778 MAX 0.313818 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65022.7 LDB: =============== DONE WITH MIGRATION ================ 65022.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48631000 -282.262 -381.806 -62.0628 -381.806 252.597 -46.2486 -62.0628 -46.2486 26.8332 GPRESSURE: 48631000 -359.046 -384.666 3.35302 -267.953 213.994 -8.47162 -115.3 -50.6568 170.104 PRESSAVG: 48631000 58.8606 -90.6438 -0.115142 -90.6438 -58.2883 -64.9755 -0.115142 -64.9755 -4.4135 GPRESSAVG: 48631000 60.1825 -92.0238 -0.299505 -87.6606 -59.4529 -64.3811 -1.58405 -68.6512 -2.62043 TIMING: 48631000 CPU: 65022.7, 0.00849763/step Wall: 65022.7, 0.00849763/step, 3.23146 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48631000 1879.4760 10367.8109 6858.7022 85.2393 -67836.1182 -548.0501 0.0000 0.0000 22051.8298 -27141.1101 311.6255 -49192.9399 -26974.3816 310.0974 -0.9441 8.3508 310923.0538 -1.2804 -0.6303 PRESSURE: 48631500 124.556 308.648 -126.38 308.648 18.6688 -25.7341 -126.38 -25.7341 -15.967 GPRESSURE: 48631500 264.252 219.089 -108.545 330.687 -15.0655 196.083 -72.1001 -158.705 -71.8725 PRESSAVG: 48631500 43.601 -71.7565 40.5309 -71.7565 -52.6367 38.2005 40.5309 38.2005 43.2622 GPRESSAVG: 48631500 42.9153 -73.2142 41.7671 -72.6345 -54.0998 38.5895 43.0476 40.0691 42.9856 TIMING: 48631500 CPU: 65026.9, 0.0083792/step Wall: 65026.9, 0.0083792/step, 3.18526 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48631500 1874.6269 10332.0149 6892.7580 73.2178 -67777.1981 -626.5845 0.0000 0.0000 22166.3291 -27064.8359 313.2436 -49231.1649 -26892.2142 311.0633 42.4191 59.1048 311663.5446 11.4088 10.6004 PRESSURE: 48632000 405.435 -382.007 150.945 -382.007 95.3727 -265.233 150.945 -265.233 -584.818 GPRESSURE: 48632000 324.676 -409.157 129.696 -578.138 188.036 -122.166 -17.8942 -253.672 -482.337 PRESSAVG: 48632000 34.3431 -23.8904 -13.5259 -23.8904 -22.8924 58.9588 -13.5259 58.9588 -0.983005 GPRESSAVG: 48632000 34.1389 -21.3996 -13.424 -23.017 -22.2894 59.9304 -12.7475 61.4041 -0.181919 TIMING: 48632000 CPU: 65031.1, 0.00838834/step Wall: 65031.1, 0.00838834/step, 3.18757 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48632000 1849.6873 10440.1191 6866.1242 76.0967 -67802.9184 -562.4474 0.0000 0.0000 21977.7310 -27155.6074 310.5784 -49133.3385 -26987.2338 311.0948 -28.0032 10.1247 310406.2190 3.4892 3.8892 LDB: ============= START OF LOAD BALANCING ============== 65035.9 LDB: ============== END OF LOAD BALANCING =============== 65035.9 LDB: =============== DONE WITH MIGRATION ================ 65035.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65036.2 LDB: Largest compute 2942 load 0.040682 is 13.6% of average load 0.298400 LDB: Average compute 0.010257 is 3.4% of average load 0.298400 LDB: TIME 65036.2 LOAD: AVG 0.2984 MAX 0.32714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65036.2 LOAD: AVG 0.2984 MAX 0.32714 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65036.2 LOAD: AVG 0.2984 MAX 0.31439 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65036.2 LDB: =============== DONE WITH MIGRATION ================ 65036.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48632500 761.5 189.036 -392.85 189.036 621.278 113.125 -392.85 113.125 359.905 GPRESSURE: 48632500 729.308 192.06 -263.921 20.8231 599.742 -55.1698 -324.115 -75.0795 487.934 PRESSAVG: 48632500 -36.2317 -24.5778 75.0881 -24.5778 22.0315 -19.3231 75.0881 -19.3231 3.00887 GPRESSAVG: 48632500 -35.2517 -25.9103 75.1004 -25.5365 24.3597 -19.8741 73.835 -20.1816 3.94624 TIMING: 48632500 CPU: 65035.3, 0.00846407/step Wall: 65035.3, 0.00846407/step, 3.21517 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48632500 1851.0934 10361.9821 6884.4356 78.5280 -68078.9606 -359.8480 0.0000 0.0000 22031.4442 -27231.3253 311.3375 -49262.7695 -27062.5201 311.0061 580.8941 605.6615 310693.1302 -3.7305 -2.3153 PRESSURE: 48633000 126.719 -12.7842 231.706 -12.7842 253.933 -10.1429 231.706 -10.1429 -409.095 GPRESSURE: 48633000 46.281 -88.8658 304.038 -52.7621 281.694 0.360768 87.6784 -82.6294 -271.401 PRESSAVG: 48633000 44.9959 -6.78862 53.3732 -6.78862 -4.60565 -0.088463 53.3732 -0.0884629 -23.0645 GPRESSAVG: 48633000 43.8516 -8.77168 51.9486 -5.33027 -4.88099 -2.2448 53.5068 2.08147 -24.309 TIMING: 48633000 CPU: 65039.5, 0.00843776/step Wall: 65039.5, 0.00843776/step, 3.204 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48633000 1830.9746 10279.7192 6857.8780 80.3389 -67762.0718 -667.0694 0.0000 0.0000 21887.5625 -27492.6681 309.3042 -49380.2306 -27327.5529 309.5927 -9.4810 18.8581 310417.1983 5.7752 4.8872 PRESSURE: 48633500 -539.98 31.6491 -195.01 31.6491 -60.1621 338.37 -195.01 338.37 790.667 GPRESSURE: 48633500 -411.605 9.46899 -155.333 27.1262 -122.13 448.847 -268.849 180.878 799.247 PRESSAVG: 48633500 -25.7106 24.9538 11.1571 24.9538 35.095 -38.5656 11.1571 -38.5656 11.0731 GPRESSAVG: 48633500 -23.0437 24.2979 13.3845 26.6315 35.2321 -37.3031 8.36243 -39.8289 10.6713 TIMING: 48633500 CPU: 65043.7, 0.00840809/step Wall: 65043.7, 0.00840809/step, 3.19157 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48633500 1854.7855 10319.2071 6867.0661 72.3456 -67513.9421 -736.7909 0.0000 0.0000 21853.5120 -27283.8166 308.8230 -49137.3286 -27121.8822 309.0827 63.5083 88.5038 311056.7907 6.8192 7.6199 LDB: ============= START OF LOAD BALANCING ============== 65049.3 LDB: ============== END OF LOAD BALANCING =============== 65049.3 LDB: =============== DONE WITH MIGRATION ================ 65049.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65049.7 LDB: Largest compute 2889 load 0.038760 is 13.0% of average load 0.298068 LDB: Average compute 0.010223 is 3.4% of average load 0.298068 LDB: TIME 65049.7 LOAD: AVG 0.298068 MAX 0.321664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65049.7 LOAD: AVG 0.298068 MAX 0.321664 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65049.7 LOAD: AVG 0.298068 MAX 0.314354 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65049.7 LDB: =============== DONE WITH MIGRATION ================ 65049.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48634000 170.741 107.113 1.08292 107.113 -457.125 211.373 1.08292 211.373 -46.8095 GPRESSURE: 48634000 247.235 184.327 56.7646 257.04 -462.924 258.304 -9.31821 24.1888 -153.224 PRESSAVG: 48634000 -40.9327 53.5827 2.85333 53.5827 -16.1911 4.73282 2.85333 4.73282 -14.6446 GPRESSAVG: 48634000 -39.7639 55.9518 1.39473 51.1929 -16.6011 3.6828 5.63615 4.1818 -15.4077 TIMING: 48634000 CPU: 65047.9, 0.00839847/step Wall: 65047.9, 0.00839847/step, 3.18675 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48634000 1879.7728 10498.0966 6864.8418 71.4095 -68004.5855 -544.8690 0.0000 0.0000 21973.7543 -27261.5793 310.5222 -49235.3337 -27087.4362 309.4816 -111.0644 -122.9710 311783.8425 -23.9228 -23.9243 PRESSURE: 48634500 -53.8118 365.417 -137.107 365.417 352.119 179.617 -137.107 179.617 538.228 GPRESSURE: 48634500 44.5008 172.86 -78.0134 258.562 382.112 71.65 99.3227 183.18 451.369 PRESSAVG: 48634500 -24.1178 -13.1311 13.1288 -13.1311 5.77808 11.5845 13.1288 11.5845 -6.9919 GPRESSAVG: 48634500 -22.8544 -13.1349 13.8633 -15.3456 5.81062 13.6493 11.2933 10.5156 -7.62452 TIMING: 48634500 CPU: 65052.1, 0.00840976/step Wall: 65052.1, 0.00840976/step, 3.18987 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48634500 1890.4242 10297.0103 6842.6214 75.0691 -67779.6088 -761.2349 0.0000 0.0000 21932.7866 -27502.9322 309.9433 -49435.7188 -27332.7539 310.4067 278.8449 292.6608 310754.0068 -8.4439 -8.2228 WRITING COORDINATES TO DCD FILE AT STEP 48635000 WRITING COORDINATES TO RESTART FILE AT STEP 48635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48635000 126.007 103.795 -61.3598 103.795 204.386 -307.15 -61.3598 -307.15 12.1395 GPRESSURE: 48635000 120.431 82.8583 -72.6081 281.92 394.275 -211.709 59.3986 -158.283 -49.8767 PRESSAVG: 48635000 -13.6423 -35.9889 42.089 -35.9889 13.8307 -37.7773 42.089 -37.7773 10.88 GPRESSAVG: 48635000 -14.2976 -35.4898 41.0612 -31.7813 14.9182 -37.377 42.3845 -36.2706 12.3205 TIMING: 48635000 CPU: 65056.4, 0.00844977/step Wall: 65056.4, 0.00844977/step, 3.20387 hours remaining, 3852.460938 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: 48635000 1829.1986 10267.3128 6855.7170 77.7017 -67879.1920 -634.3038 0.0000 0.0000 22077.7897 -27405.7760 311.9924 -49483.5657 -27230.3292 309.0202 114.1776 154.9430 311065.5182 3.6895 4.3137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48635000 PRESSURE: 48635500 663.382 70.7417 -114.353 70.7417 194.265 -138.592 -114.353 -138.592 -144.129 GPRESSURE: 48635500 616.553 187.535 13.9858 -19.6448 250.386 -158.262 -26.3614 -34.0083 -142.719 PRESSAVG: 48635500 14.5619 -43.2752 42.4931 -43.2752 -50.4199 -7.30021 42.4931 -7.30021 -2.69189 GPRESSAVG: 48635500 15.2331 -43.9529 42.788 -48.4687 -52.7837 -4.81175 41.8377 -6.40106 -2.13924 TIMING: 48635500 CPU: 65060.6, 0.0083849/step Wall: 65060.6, 0.0083849/step, 3.17811 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48635500 1811.8417 10289.1279 6820.5154 72.0557 -67622.5765 -701.4987 0.0000 0.0000 21920.4689 -27410.0655 309.7692 -49330.5345 -27231.3361 310.1331 237.8393 241.4068 310977.3335 -12.8500 -13.2300 LDB: ============= START OF LOAD BALANCING ============== 65062.8 LDB: ============== END OF LOAD BALANCING =============== 65062.8 LDB: =============== DONE WITH MIGRATION ================ 65062.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65063.1 LDB: Largest compute 2942 load 0.042378 is 14.2% of average load 0.298299 LDB: Average compute 0.010235 is 3.4% of average load 0.298299 LDB: TIME 65063.1 LOAD: AVG 0.298299 MAX 0.319497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65063.1 LOAD: AVG 0.298299 MAX 0.319497 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65063.1 LOAD: AVG 0.298299 MAX 0.31461 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65063.1 LDB: =============== DONE WITH MIGRATION ================ 65063.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48636000 -35.5123 1.88358 7.55619 1.88359 -787.456 57.4789 7.55619 57.4789 130.372 GPRESSURE: 48636000 -117.783 -101.039 -45.7853 -161.932 -603.622 -236.241 150.334 -31.3593 116.275 PRESSAVG: 48636000 3.51961 -39.7123 -29.6797 -39.7123 0.515493 -45.2893 -29.6797 -45.2893 -19.9546 GPRESSAVG: 48636000 3.00922 -41.8309 -31.6288 -37.4196 1.93702 -47.0626 -31.8462 -45.7849 -17.9935 TIMING: 48636000 CPU: 65064.7, 0.00837195/step Wall: 65064.7, 0.00837195/step, 3.17204 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48636000 1959.5055 10351.4749 6818.7805 76.7322 -67575.5691 -747.4153 0.0000 0.0000 21817.5693 -27298.9220 308.3151 -49116.4913 -27137.0157 308.8838 -230.8656 -201.7098 310882.4003 -5.3065 -4.3491 PRESSURE: 48636500 -132.487 -383.471 -220.324 -383.471 563.355 -156.256 -220.324 -156.256 997.69 GPRESSURE: 48636500 -64.1336 -472.287 -302.056 -337.231 568.363 -231.645 68.2602 -171.029 994.396 PRESSAVG: 48636500 8.0409 -35.2693 15.0067 -35.2693 28.6976 -18.3507 15.0067 -18.3507 21.8989 GPRESSAVG: 48636500 9.33703 -34.1273 16.8794 -32.6065 27.4234 -16.3995 15.5728 -18.0656 21.308 TIMING: 48636500 CPU: 65068.9, 0.00838953/step Wall: 65068.9, 0.00838952/step, 3.17753 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48636500 1809.7247 10226.3831 6844.9750 82.0593 -68004.2188 -495.4959 0.0000 0.0000 22054.3296 -27482.2431 311.6609 -49536.5726 -27312.3076 309.6177 476.1860 499.5418 309735.3526 19.5458 19.3562 PRESSURE: 48637000 126.33 -509.047 -140.887 -509.047 443.406 -337.503 -140.887 -337.503 -129.987 GPRESSURE: 48637000 29.5878 -612.429 -108.087 -545.226 339.745 -436.831 -123.534 -442.959 97.5369 PRESSAVG: 48637000 -0.0648832 -49.4754 -8.84361 -49.4754 -8.7519 -20.2342 -8.84361 -20.2342 -18.1094 GPRESSAVG: 48637000 -1.42731 -50.5626 -9.68933 -51.5619 -8.38596 -19.8083 -9.03556 -20.336 -18.0592 TIMING: 48637000 CPU: 65073.1, 0.00840879/step Wall: 65073.1, 0.0084088/step, 3.18366 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48637000 1836.5282 10332.5589 6832.4455 80.4794 -67975.4067 -562.0044 0.0000 0.0000 21712.2738 -27743.1254 306.8271 -49455.3992 -27563.9813 308.9473 146.5830 155.6231 311113.7356 -8.9754 -9.2908 LDB: ============= START OF LOAD BALANCING ============== 65076.2 LDB: ============== END OF LOAD BALANCING =============== 65076.2 LDB: =============== DONE WITH MIGRATION ================ 65076.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65076.6 LDB: Largest compute 2942 load 0.040711 is 13.7% of average load 0.298034 LDB: Average compute 0.010217 is 3.4% of average load 0.298034 LDB: TIME 65076.6 LOAD: AVG 0.298034 MAX 0.320426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65076.6 LOAD: AVG 0.298034 MAX 0.320426 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65076.6 LOAD: AVG 0.298034 MAX 0.314375 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65076.6 LDB: =============== DONE WITH MIGRATION ================ 65076.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48637500 130.971 -89.5374 -46.3804 -89.5374 1.73055 -315.492 -46.3804 -315.492 32.164 GPRESSURE: 48637500 38.4519 38.1836 -87.4867 -71.7307 -52.2177 -354.465 -341.982 -351.841 123.214 PRESSAVG: 48637500 6.46156 12.5303 -31.2916 12.5303 -57.1558 -46.574 -31.2916 -46.574 -5.21609 GPRESSAVG: 48637500 7.2735 11.5117 -30.6186 13.4776 -57.8808 -46.975 -31.4362 -46.8461 -5.9125 TIMING: 48637500 CPU: 65077.4, 0.00843104/step Wall: 65077.4, 0.00843104/step, 3.19091 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48637500 1842.1078 10413.9476 6907.7995 75.5328 -68207.8539 -410.8673 0.0000 0.0000 21984.7716 -27394.5619 310.6779 -49379.3335 -27224.5184 309.1573 54.9550 36.4828 311271.4851 -18.6368 -18.8399 PRESSURE: 48638000 205.211 -97.9897 67.7874 -97.9897 -69.58 362.396 67.7874 362.396 -420.173 GPRESSURE: 48638000 -117.834 -154.778 -10.7268 -235.569 110.732 301.262 105.842 283.952 -264.154 PRESSAVG: 48638000 -22.1562 25.8817 -35.2118 25.8817 -3.90495 7.17399 -35.2118 7.17399 13.8147 GPRESSAVG: 48638000 -21.9262 25.6793 -38.3955 26.5607 -4.14741 6.77028 -33.32 9.51744 12.058 TIMING: 48638000 CPU: 65081.6, 0.00838927/step Wall: 65081.6, 0.00838927/step, 3.17394 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48638000 1835.2539 10497.2607 6873.0791 94.9932 -67623.6536 -710.8961 0.0000 0.0000 21950.1473 -27083.8155 310.1886 -49033.9628 -26909.8840 310.5923 -94.8473 -90.4188 312488.4883 -4.0822 -4.6719 PRESSURE: 48638500 771.9 -71.9281 -257.706 -71.9281 710.477 130.191 -257.706 130.191 1185.12 GPRESSURE: 48638500 823.545 -224.06 -261.304 -239.161 762.253 10.6257 -292.607 30.115 1105.82 PRESSAVG: 48638500 -43.1559 -10.7585 -16.7143 -10.7585 65.4062 -29.9425 -16.7143 -29.9425 9.48741 GPRESSAVG: 48638500 -41.7622 -9.06904 -15.6695 -10.4059 65.4421 -30.0786 -19.9358 -30.0559 9.23096 TIMING: 48638500 CPU: 65085.8, 0.00841175/step Wall: 65085.8, 0.00841175/step, 3.18128 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48638500 1834.0183 10270.4047 6849.3685 80.5538 -67702.5160 -486.0995 0.0000 0.0000 22076.0372 -27078.2329 311.9676 -49154.2701 -26900.9304 311.2606 889.1665 897.2069 310813.6304 10.5792 10.9703 LDB: ============= START OF LOAD BALANCING ============== 65089.7 LDB: ============== END OF LOAD BALANCING =============== 65089.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65089.7 LDB: ============= START OF LOAD BALANCING ============== 65090 LDB: Largest compute 454 load 0.037403 is 12.6% of average load 0.297530 LDB: Average compute 0.010193 is 3.4% of average load 0.297530 LDB: TIME 65090 LOAD: AVG 0.29753 MAX 0.320706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65090 LOAD: AVG 0.29753 MAX 0.320706 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65090 LOAD: AVG 0.29753 MAX 0.313758 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65090 LDB: =============== DONE WITH MIGRATION ================ 65090 Info: useSync: 1 useProxySync: 0 PRESSURE: 48639000 -376.286 415.017 -470.189 415.017 350.069 166.904 -470.189 166.904 367.173 GPRESSURE: 48639000 -374.918 342.407 -413.155 510.833 450.939 328.009 -394.266 46.5262 263.632 PRESSAVG: 48639000 -63.9935 -4.82664 3.41317 -4.82664 -23.3691 19.7504 3.41317 19.7504 37.8097 GPRESSAVG: 48639000 -62.1451 -9.19687 2.21681 -2.38847 -22.1211 19.909 5.35486 18.1751 35.8967 TIMING: 48639000 CPU: 65090, 0.00844522/step Wall: 65090, 0.00844522/step, 3.19276 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48639000 1862.1081 10353.4533 6881.9803 89.1625 -67495.1450 -561.6295 0.0000 0.0000 21924.2610 -26945.8092 309.8228 -48870.0703 -26779.2940 311.4632 113.6518 113.2181 311345.2328 -16.5176 -16.1232 PRESSURE: 48639500 -134.451 371.27 -308.991 371.27 -103.548 -197.684 -308.991 -197.684 -439.565 GPRESSURE: 48639500 -59.754 478.864 -114.739 279.989 -144.342 -231.593 -346.726 -238.669 -400.227 PRESSAVG: 48639500 -8.26467 15.8808 15.7058 15.8808 -5.90609 37.8495 15.7058 37.8495 39.4301 GPRESSAVG: 48639500 -9.60531 16.7369 14.7571 14.7492 -5.8301 38.7148 15.6216 38.3642 37.2646 TIMING: 48639500 CPU: 65094.2, 0.00839838/step Wall: 65094.2, 0.00839838/step, 3.17389 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48639500 1934.3379 10409.6439 6919.1716 73.1096 -67513.6455 -735.0864 0.0000 0.0000 22152.7780 -26759.6909 313.0521 -48912.4690 -26587.6140 311.9453 -225.8547 -201.4412 310507.5525 8.4198 7.2764 WRITING COORDINATES TO DCD FILE AT STEP 48640000 WRITING COORDINATES TO RESTART FILE AT STEP 48640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48640000 -763.352 -18.3465 -66.179 -18.3465 -30.6924 -211.769 -66.179 -211.769 -52.2683 GPRESSURE: 48640000 -756.892 -126.716 -36.6073 -65.887 30.3569 -406.319 -31.984 -149.601 -90.8119 PRESSAVG: 48640000 -38.2058 -31.3902 -16.6479 -31.3902 8.66698 -47.9395 -16.6479 -47.9395 13.5917 GPRESSAVG: 48640000 -38.657 -30.9111 -16.887 -33.0135 9.6388 -46.0407 -18.8413 -49.9919 12.8144 TIMING: 48640000 CPU: 65098.4, 0.00848215/step Wall: 65098.4, 0.00848215/step, 3.20437 hours remaining, 3852.460938 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: 48640000 1840.2677 10516.1900 6854.0357 71.2829 -67654.5209 -786.8430 0.0000 0.0000 22060.6736 -27098.9140 311.7505 -49159.5876 -26928.3667 311.8045 -282.1043 -272.4489 311590.2616 -5.3157 -5.4013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48640000 LDB: ============= START OF LOAD BALANCING ============== 65103.2 LDB: ============== END OF LOAD BALANCING =============== 65103.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65103.2 LDB: ============= START OF LOAD BALANCING ============== 65103.6 LDB: Largest compute 432 load 0.038256 is 12.8% of average load 0.297786 LDB: Average compute 0.010237 is 3.4% of average load 0.297786 LDB: TIME 65103.6 LOAD: AVG 0.297786 MAX 0.324476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65103.6 LOAD: AVG 0.297786 MAX 0.324476 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65103.6 LOAD: AVG 0.297786 MAX 0.312938 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65103.6 LDB: =============== DONE WITH MIGRATION ================ 65103.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48640500 -218.529 -163.046 -181.862 -163.046 -287.607 215.64 -181.862 215.64 226.422 GPRESSURE: 48640500 -330.097 -111.386 -82.3589 -152.265 -126.116 203.493 -96.7286 39.0174 231.846 PRESSAVG: 48640500 -80.959 -25.5541 -52.0687 -25.5541 48.9235 7.94923 -52.0687 7.94923 -2.38045 GPRESSAVG: 48640500 -81.1269 -22.8886 -53.2892 -27.6022 47.9154 6.2571 -50.9993 6.83975 -2.53256 TIMING: 48640500 CPU: 65102.7, 0.00856665/step Wall: 65102.7, 0.00856665/step, 3.2351 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48640500 1888.7615 10361.6057 6849.4863 85.0988 -67484.7522 -846.6829 0.0000 0.0000 21958.6136 -27187.8692 310.3083 -49146.4828 -27018.8345 311.0866 -93.2380 -74.7888 310411.6811 -11.4720 -11.9147 PRESSURE: 48641000 546.844 15.8596 27.063 15.8596 357.552 27.6614 27.063 27.6614 335.575 GPRESSURE: 48641000 362.657 -5.20299 80.4344 108.771 518.65 -12.4652 146.083 111.532 357.743 PRESSAVG: 48641000 -71.2182 19.3182 -27.1784 19.3182 91.6092 1.76191 -27.1784 1.76191 50.7189 GPRESSAVG: 48641000 -70.7663 18.5034 -25.489 22.7258 90.5373 3.36951 -27.9948 1.8635 50.0224 TIMING: 48641000 CPU: 65106.9, 0.00838347/step Wall: 65106.9, 0.00838347/step, 3.16476 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48641000 1898.6095 10365.4652 6866.6901 85.1885 -68093.2251 -468.0914 0.0000 0.0000 22078.2408 -27267.1224 311.9988 -49345.3632 -27089.2257 310.9948 413.3238 413.0164 309875.6107 23.7033 23.2645 PRESSURE: 48641500 -60.8012 -448.08 273.575 -448.08 -456.529 -186.036 273.575 -186.036 -67.5694 GPRESSURE: 48641500 100.529 -409.112 228.711 -363.7 -485.738 -262.828 442.354 -278.992 -150.226 PRESSAVG: 48641500 -32.9365 -28.5141 -57.1775 -28.5141 -21.4627 32.3984 -57.1775 32.3984 8.04732 GPRESSAVG: 48641500 -32.5265 -26.8673 -58.2397 -29.2538 -20.5355 32.1746 -56.3689 29.467 6.97088 TIMING: 48641500 CPU: 65111.1, 0.00838838/step Wall: 65111.1, 0.00838838/step, 3.16545 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48641500 1877.8152 10473.8597 6900.3291 89.8319 -67956.8028 -655.2347 0.0000 0.0000 21853.9590 -27416.2426 308.8293 -49270.2016 -27241.7873 310.3154 -194.9664 -178.4785 311085.2111 -15.4506 -15.3637 LDB: ============= START OF LOAD BALANCING ============== 65116.7 LDB: ============== END OF LOAD BALANCING =============== 65116.7 LDB: =============== DONE WITH MIGRATION ================ 65116.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65117 LDB: Largest compute 754 load 0.043082 is 14.5% of average load 0.297531 LDB: Average compute 0.010211 is 3.4% of average load 0.297531 LDB: TIME 65117 LOAD: AVG 0.297531 MAX 0.321934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65117 LOAD: AVG 0.297531 MAX 0.321934 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65117 LOAD: AVG 0.297531 MAX 0.313601 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65117 LDB: =============== DONE WITH MIGRATION ================ 65117 Info: useSync: 1 useProxySync: 0 PRESSURE: 48642000 285.373 -101.086 -129.913 -101.086 129.979 -43.5754 -129.913 -43.5754 -445.849 GPRESSURE: 48642000 192.105 -103.207 -175.822 -101.616 195.219 -103.527 23.2824 46.4406 -341.719 PRESSAVG: 48642000 26.2138 -45.995 -9.28111 -45.995 -16.1164 4.10178 -9.28111 4.10178 -7.96042 GPRESSAVG: 48642000 26.6114 -46.0399 -8.21852 -43.7667 -17.3941 -0.405651 -10.0795 7.3972 -8.33084 TIMING: 48642000 CPU: 65115.3, 0.00839443/step Wall: 65115.3, 0.00839443/step, 3.16656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48642000 1852.1380 10431.5894 6916.1810 98.3452 -68168.8216 -412.0533 0.0000 0.0000 22007.2465 -27275.3748 310.9955 -49282.6213 -27103.7386 310.3717 -10.1657 15.2019 311769.5434 0.7123 0.2955 PRESSURE: 48642500 -223.068 130.966 83.888 130.966 -185.802 32.015 83.888 32.015 -515.373 GPRESSURE: 48642500 -241.619 152.654 -1.57641 -15.4587 -16.1331 16.0269 -177.181 -131.496 -628.331 PRESSAVG: 48642500 9.87553 -48.0647 -49.6535 -48.0647 0.362943 8.98379 -49.6535 8.98379 6.66854 GPRESSAVG: 48642500 9.77482 -49.375 -49.4764 -47.4799 1.86756 10.7707 -50.0885 8.92824 7.113 TIMING: 48642500 CPU: 65119.5, 0.00839217/step Wall: 65119.5, 0.00839217/step, 3.16455 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48642500 1924.9775 10354.1584 6852.2156 77.9848 -67697.2949 -729.2027 0.0000 0.0000 21968.4642 -27248.6970 310.4475 -49217.1611 -27072.2968 310.6174 -308.0806 -295.3610 310142.2560 5.6357 6.2518 PRESSURE: 48643000 -23.8766 -29.598 -242.875 -29.598 192.183 92.7842 -242.875 92.7842 431.21 GPRESSURE: 48643000 162.771 -28.6431 -312.211 35.1376 155.489 258.011 -243.514 -74.7001 390.796 PRESSAVG: 48643000 6.39681 -58.9318 -8.42332 -58.9318 2.61454 0.704146 -8.42332 0.704146 -12.8687 GPRESSAVG: 48643000 7.54144 -57.0659 -7.6969 -60.2437 3.19389 0.365715 -7.86052 2.27657 -14.2938 TIMING: 48643000 CPU: 65123.7, 0.00846548/step Wall: 65123.7, 0.00846548/step, 3.19101 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48643000 1836.7350 10353.0515 6868.9455 90.8911 -67621.5003 -736.8032 0.0000 0.0000 21804.7792 -27403.9013 308.1343 -49208.6805 -27236.0657 310.2449 199.8389 236.3522 310949.7648 -1.2858 -1.1862 PRESSURE: 48643500 -325.616 -8.89094 -154.682 -8.89094 -180.845 461.018 -154.682 461.018 -106.696 GPRESSURE: 48643500 -204.35 -6.94251 -93.7789 58.6767 -202.888 363.186 -230.61 358.761 -218.841 PRESSAVG: 48643500 27.8106 -28.1207 50.4699 -28.1207 10.5412 12.4178 50.4699 12.4178 30.4696 GPRESSAVG: 48643500 28.8972 -28.0661 52.338 -25.904 9.96947 12.8521 47.975 10.6252 29.703 TIMING: 48643500 CPU: 65127.9, 0.00841154/step Wall: 65127.9, 0.00841154/step, 3.16952 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48643500 1845.4695 10333.6044 6836.1036 71.2820 -67705.9194 -674.6135 0.0000 0.0000 21989.3588 -27304.7145 310.7427 -49294.0734 -27135.6189 309.2332 -204.3857 -208.6929 311851.3254 22.9405 22.8565 LDB: ============= START OF LOAD BALANCING ============== 65130.2 LDB: ============== END OF LOAD BALANCING =============== 65130.2 LDB: =============== DONE WITH MIGRATION ================ 65130.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65130.5 LDB: Largest compute 3245 load 0.037190 is 12.5% of average load 0.297268 LDB: Average compute 0.010242 is 3.4% of average load 0.297268 LDB: TIME 65130.5 LOAD: AVG 0.297268 MAX 0.320561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65130.5 LOAD: AVG 0.297268 MAX 0.320561 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65130.5 LOAD: AVG 0.297268 MAX 0.313378 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65130.5 LDB: =============== DONE WITH MIGRATION ================ 65130.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48644000 -17.4004 -146.123 -238.385 -146.123 373.563 -125.529 -238.385 -125.529 438.209 GPRESSURE: 48644000 126.484 -175.924 -296.277 -82.06 420.482 -260.143 -258.154 123.409 375.028 PRESSAVG: 48644000 36.6049 -25.7137 20.649 -25.7137 -11.7906 4.96258 20.649 4.96258 -2.4839 GPRESSAVG: 48644000 35.4234 -27.3648 19.3275 -25.4356 -11.1639 6.42209 21.8202 2.92995 -1.54788 TIMING: 48644000 CPU: 65132.1, 0.00840267/step Wall: 65132.1, 0.00840267/step, 3.16501 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48644000 1836.5909 10209.6086 6825.9387 85.4220 -67774.5084 -545.5346 0.0000 0.0000 21870.1406 -27492.3423 309.0580 -49362.4828 -27316.8926 308.9986 264.7904 307.3315 311722.4992 7.4434 7.5706 PRESSURE: 48644500 -65.2085 144.235 -13.5924 144.235 74.9591 32.5784 -13.5924 32.5784 639.39 GPRESSURE: 48644500 -16.5447 133.677 0.915765 105.682 200.979 170.217 -175.982 178.128 551.29 PRESSAVG: 48644500 -34.6388 -26.7772 -36.5186 -26.7772 -24.1482 -30.7498 -36.5186 -30.7498 -1.05745 GPRESSAVG: 48644500 -35.3109 -27.1185 -36.1498 -29.0967 -23.5657 -30.5959 -36.7155 -32.223 -2.12989 TIMING: 48644500 CPU: 65136.3, 0.0083911/step Wall: 65136.3, 0.00839109/step, 3.15948 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48644500 1878.8743 10442.3653 6870.8978 96.4996 -67766.1365 -498.8859 0.0000 0.0000 21745.2770 -27231.1084 307.2935 -48976.3854 -27064.6455 309.9133 216.3803 245.2414 311680.3296 -19.9482 -20.3355 WRITING COORDINATES TO DCD FILE AT STEP 48645000 WRITING COORDINATES TO RESTART FILE AT STEP 48645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48645000 -147.02 90.4702 -14.7438 90.4702 -470.932 44.5055 -14.7438 44.5055 -566.073 GPRESSURE: 48645000 -162.44 209.285 -35.8478 -55.1921 -279.057 24.6774 72.6706 -245.767 -634.293 PRESSAVG: 48645000 86.7025 -62.5458 32.9447 -62.5458 -36.2384 55.4076 32.9447 55.4076 8.21645 GPRESSAVG: 48645000 86.7315 -60.3774 32.9453 -62.036 -37.8258 54.5733 32.9608 54.5419 7.92946 TIMING: 48645000 CPU: 65140.6, 0.00846846/step Wall: 65140.6, 0.00846846/step, 3.18743 hours remaining, 3852.460938 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: 48645000 1884.5913 10370.4701 6859.4933 83.7261 -67633.1553 -764.4033 0.0000 0.0000 21975.1777 -27224.1001 310.5423 -49199.2778 -27053.8411 310.2455 -394.6753 -358.5964 310706.3154 19.5602 18.9450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48645000 LDB: ============= START OF LOAD BALANCING ============== 65143.6 LDB: ============== END OF LOAD BALANCING =============== 65143.6 LDB: =============== DONE WITH MIGRATION ================ 65143.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65144 LDB: Largest compute 754 load 0.038753 is 13.0% of average load 0.297182 LDB: Average compute 0.010211 is 3.4% of average load 0.297182 LDB: TIME 65144 LOAD: AVG 0.297182 MAX 0.319751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65144 LOAD: AVG 0.297182 MAX 0.319751 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65144 LOAD: AVG 0.297182 MAX 0.313411 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65144 LDB: =============== DONE WITH MIGRATION ================ 65144 Info: useSync: 1 useProxySync: 0 PRESSURE: 48645500 785.093 78.2033 -72.253 78.2033 34.5608 -306.657 -72.253 -306.657 137.952 GPRESSURE: 48645500 902.317 55.9037 165.202 155.597 -63.8677 -321.001 146.736 -301.32 176.145 PRESSAVG: 48645500 65.5038 -90.8867 -36.144 -90.8867 -45.8912 -38.354 -36.144 -38.354 33.5338 GPRESSAVG: 48645500 65.6708 -90.6447 -36.4398 -89.139 -45.8758 -39.5248 -36.7527 -36.1411 33.4767 TIMING: 48645500 CPU: 65144.8, 0.00842051/step Wall: 65144.8, 0.00842051/step, 3.16822 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48645500 1865.7775 10331.4678 6888.0377 77.8609 -67347.2091 -810.5218 0.0000 0.0000 22009.4464 -26985.1406 311.0266 -48994.5870 -26800.8109 311.1482 319.2020 338.1980 310138.0121 17.7155 17.7572 PRESSURE: 48646000 -20.6939 -223.818 193.391 -223.818 80.6466 -163.073 193.391 -163.073 38.7135 GPRESSURE: 48646000 55.6176 -111.422 70.2948 -82.0763 87.7021 -41.3845 134.308 -5.08183 1.23232 PRESSAVG: 48646000 -8.21295 2.13715 -21.2338 2.13715 -40.346 -9.23712 -21.2338 -9.23712 4.25342 GPRESSAVG: 48646000 -9.2223 1.25489 -21.3574 2.62106 -40.9717 -9.42531 -21.5446 -11.3843 4.57656 TIMING: 48646000 CPU: 65149, 0.00837457/step Wall: 65149, 0.00837457/step, 3.14977 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48646000 1817.7834 10242.1198 6839.4146 73.2615 -67355.2779 -759.5485 0.0000 0.0000 21931.3695 -27210.8776 309.9233 -49142.2471 -27037.0903 310.6850 32.8887 48.1840 311531.1992 -14.7685 -15.2058 PRESSURE: 48646500 88.4571 335.515 -35.5531 335.515 41.9326 1.14747 -35.5531 1.14747 -118.207 GPRESSURE: 48646500 -12.4265 331.084 36.1415 256.477 74.9987 55.7447 -283.328 93.9325 30.389 PRESSAVG: 48646500 -24.4669 -0.747084 -9.43319 -0.747084 22.3562 26.4666 -9.43319 26.4666 -29.6899 GPRESSAVG: 48646500 -23.9473 -1.74336 -9.45189 1.79182 23.3413 25.9564 -8.3352 24.5594 -29.1018 TIMING: 48646500 CPU: 65153.2, 0.0084124/step Wall: 65153.2, 0.0084124/step, 3.16283 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48646500 1851.6822 10370.9260 6851.9283 84.6584 -67613.6755 -586.0249 0.0000 0.0000 21861.1516 -27179.3539 308.9310 -49040.5054 -27011.4071 310.5358 4.0610 30.9871 310589.8865 -10.6002 -9.9026 LDB: ============= START OF LOAD BALANCING ============== 65157.1 LDB: ============== END OF LOAD BALANCING =============== 65157.1 LDB: =============== DONE WITH MIGRATION ================ 65157.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65157.4 LDB: Largest compute 754 load 0.038546 is 13.0% of average load 0.297246 LDB: Average compute 0.010201 is 3.4% of average load 0.297246 LDB: TIME 65157.4 LOAD: AVG 0.297246 MAX 0.323461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65157.4 LOAD: AVG 0.297246 MAX 0.323461 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65157.4 LOAD: AVG 0.297246 MAX 0.313322 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65157.4 LDB: =============== DONE WITH MIGRATION ================ 65157.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48647000 623.491 -44.6699 -252.695 -44.6699 16.7525 163.051 -252.695 163.051 165.328 GPRESSURE: 48647000 645.21 -138.726 -368.471 122.792 -49.4809 161.473 -142.033 487.503 227.057 PRESSAVG: 48647000 -13.2919 -1.31954 -48.7548 -1.31954 -12.7427 57.3901 -48.7548 57.3901 13.2952 GPRESSAVG: 48647000 -14.8476 -1.13834 -50.2565 0.57425 -12.0424 58.1139 -48.3335 58.8696 13.5529 TIMING: 48647000 CPU: 65157.4, 0.00842348/step Wall: 65157.4, 0.00842348/step, 3.16583 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48647000 1879.0903 10444.4723 6865.1693 84.1494 -67420.3047 -753.9568 0.0000 0.0000 21832.8528 -27068.5274 308.5311 -48901.3802 -26898.3404 311.5483 268.5237 274.2619 310996.7923 -4.2465 -4.4457 PRESSURE: 48647500 -310.361 37.9457 84.801 37.9457 283.231 -66.508 84.801 -66.508 -225.994 GPRESSURE: 48647500 -266.156 -95.564 263.52 128.796 241.763 -29.4081 -110.376 -124.23 -149.822 PRESSAVG: 48647500 -103.883 16.5805 6.88924 16.5805 131.305 29.7545 6.88924 29.7545 -1.89579 GPRESSAVG: 48647500 -104.593 17.4032 7.40989 15.5776 131.47 28.7149 6.47882 30.2781 -3.11501 TIMING: 48647500 CPU: 65161.6, 0.00841207/step Wall: 65161.6, 0.00841207/step, 3.16037 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48647500 1856.7698 10314.1429 6826.5329 85.7630 -67707.0617 -617.5903 0.0000 0.0000 21955.6980 -27285.7452 310.2671 -49241.4433 -27117.5529 311.4314 -84.3749 -58.0716 312202.4403 8.5088 7.9207 PRESSURE: 48648000 -36.3389 37.9976 549.566 37.9976 173.763 -30.0092 549.566 -30.0092 56.2823 GPRESSURE: 48648000 -36.2252 102.89 512.156 -62.6563 181.627 -72.5596 281.392 -152.745 180.215 PRESSAVG: 48648000 -91.2823 -51.4891 -17.8048 -51.4891 112.791 19.5019 -17.8048 19.5019 3.69949 GPRESSAVG: 48648000 -91.2828 -52.0573 -18.1188 -50.7442 113.212 18.5241 -16.4763 15.7605 4.48456 TIMING: 48648000 CPU: 65165.8, 0.00840512/step Wall: 65165.8, 0.00840512/step, 3.15659 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48648000 1873.4449 10353.6547 6876.6076 85.0762 -67878.8564 -611.7150 0.0000 0.0000 22056.8306 -27244.9574 311.6962 -49301.7880 -27071.1020 310.5018 64.5688 108.5391 309637.2434 8.4027 8.8046 LDB: ============= START OF LOAD BALANCING ============== 65170.6 LDB: ============== END OF LOAD BALANCING =============== 65170.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65170.6 LDB: ============= START OF LOAD BALANCING ============== 65170.9 LDB: Largest compute 952 load 0.039530 is 13.3% of average load 0.297801 LDB: Average compute 0.010237 is 3.4% of average load 0.297801 LDB: TIME 65170.9 LOAD: AVG 0.297801 MAX 0.325378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65170.9 LOAD: AVG 0.297801 MAX 0.325378 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65170.9 LOAD: AVG 0.297801 MAX 0.313394 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65170.9 LDB: =============== DONE WITH MIGRATION ================ 65170.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48648500 -109.797 -47.1702 -135.037 -47.1702 -374.787 -295.064 -135.037 -295.064 -85.7921 GPRESSURE: 48648500 67.6835 169.13 -105.369 46.0788 -520.237 -424.618 -328.338 -175.688 -57.3714 PRESSAVG: 48648500 -44.7166 78.7407 0.234548 78.7407 106.696 63.5302 0.234548 63.5302 0.85906 GPRESSAVG: 48648500 -45.8936 79.2349 -0.158781 78.1252 108.135 63.0738 -0.545754 66.0235 1.22131 TIMING: 48648500 CPU: 65170, 0.00851636/step Wall: 65170, 0.00851636/step, 3.19718 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48648500 1824.3959 10373.9155 6907.3172 84.7946 -67649.0087 -821.4633 0.0000 0.0000 21969.0826 -27310.9663 310.4562 -49280.0489 -27138.4194 311.7881 -190.1254 -169.9750 309847.6319 20.9463 21.1542 PRESSURE: 48649000 38.4899 -266.756 -173.358 -266.756 -79.828 125.773 -173.358 125.773 517.92 GPRESSURE: 48649000 -116.018 -292.384 -19.4883 -238.753 67.2887 26.5676 -112.479 229.678 540.56 PRESSAVG: 48649000 -9.90538 75.4383 -84.9058 75.4383 -43.698 68.3465 -84.9058 68.3465 -1.0155 GPRESSAVG: 48649000 -9.88026 74.9103 -84.5041 74.6174 -43.907 67.8597 -83.5785 67.8941 -0.328025 TIMING: 48649000 CPU: 65174.2, 0.00842406/step Wall: 65174.2, 0.00842405/step, 3.16136 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48649000 1849.1123 10568.1838 6824.5531 90.2084 -67769.0748 -621.3237 0.0000 0.0000 21922.2853 -27136.0556 309.7949 -49058.3409 -26963.4144 310.2044 158.8608 163.9434 311923.7877 -18.2063 -18.0384 PRESSURE: 48649500 -333.999 -187.976 -23.9482 -187.976 -438.143 454.507 -23.9482 454.507 -210.706 GPRESSURE: 48649500 -354.808 -162.133 -158.312 -202.038 -431.078 436.35 -26.6179 423.475 -102.217 PRESSAVG: 48649500 -23.1429 4.9253 -33.0737 4.9253 52.6318 80.3016 -33.0737 80.3016 -18.2619 GPRESSAVG: 48649500 -23.2493 4.52253 -31.2442 4.9805 51.5612 77.2571 -35.4213 79.896 -18.3546 TIMING: 48649500 CPU: 65178.5, 0.00846888/step Wall: 65178.5, 0.00846888/step, 3.17701 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48649500 1946.8235 10346.1903 6918.9423 79.6692 -67511.5977 -801.4744 0.0000 0.0000 22138.3378 -26883.1090 312.8480 -49021.4467 -26704.2095 312.2749 -327.6159 -296.0342 311053.1538 3.7423 3.3191 LDB: ============= START OF LOAD BALANCING ============== 65184.1 LDB: ============== END OF LOAD BALANCING =============== 65184.1 LDB: =============== DONE WITH MIGRATION ================ 65184.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65184.4 LDB: Largest compute 97 load 0.038347 is 12.9% of average load 0.297856 LDB: Average compute 0.010240 is 3.4% of average load 0.297856 LDB: TIME 65184.4 LOAD: AVG 0.297856 MAX 0.317837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65184.4 LOAD: AVG 0.297856 MAX 0.317837 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65184.4 LOAD: AVG 0.297856 MAX 0.313671 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65184.4 LDB: =============== DONE WITH MIGRATION ================ 65184.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48650000 WRITING COORDINATES TO RESTART FILE AT STEP 48650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48650000 -821.981 65.3505 -84.6365 65.3505 -538.11 434.087 -84.6365 434.087 -202.249 GPRESSURE: 48650000 -622.083 -13.2387 -184.136 -108.092 -596.027 495.126 -22.0434 164.436 -238.793 PRESSAVG: 48650000 25.3434 -25.1118 -4.44183 -25.1118 74.1999 59.1178 -4.44183 59.1178 -1.14516 GPRESSAVG: 48650000 25.163 -23.7304 -4.87273 -25.5469 75.2846 60.0362 -5.05653 59.3858 -0.175074 TIMING: 48650000 CPU: 65182.7, 0.00845598/step Wall: 65182.7, 0.00845598/step, 3.17099 hours remaining, 3852.460938 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: 48650000 1926.8059 10423.4743 6863.9643 92.9177 -67537.0521 -844.0755 0.0000 0.0000 22027.3890 -27046.5763 311.2802 -49073.9653 -26881.3078 312.3223 -520.7803 -485.6342 311474.7506 32.7994 33.4242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48650000 PRESSURE: 48650500 -590.894 203.681 281.711 203.681 -540.981 502.216 281.711 502.216 -97.3351 GPRESSURE: 48650500 -368.234 244.697 47.3175 225.634 -440.768 429.164 60.4365 528.231 -407.732 PRESSAVG: 48650500 24.0086 -100.491 -7.57221 -100.491 -76.1426 72.544 -7.57221 72.544 20.8087 GPRESSAVG: 48650500 24.003 -101.392 -9.92613 -100.078 -75.2845 74.853 -7.59623 73.9359 18.8055 TIMING: 48650500 CPU: 65186.9, 0.00837824/step Wall: 65186.9, 0.00837824/step, 3.14067 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48650500 1886.4203 10426.0875 6819.3815 88.0567 -67431.2480 -913.6681 0.0000 0.0000 22028.8779 -27096.0921 311.3012 -49124.9700 -26929.8431 311.4642 -409.7368 -405.5782 311441.5100 -10.4418 -10.8253 PRESSURE: 48651000 36.4006 273.487 -49.8287 273.487 -46.9152 -214.236 -49.8287 -214.236 94.4281 GPRESSURE: 48651000 169.246 237.53 -111.468 122.566 -112.985 -136.542 -142.225 -205.901 76.238 PRESSAVG: 48651000 34.4891 -32.809 11.8064 -32.809 -56.5133 58.3548 11.8064 58.3548 12.9057 GPRESSAVG: 48651000 32.7276 -31.2428 12.9443 -33.1549 -58.5724 57.7843 14.6205 58.5419 13.468 TIMING: 48651000 CPU: 65191.1, 0.0084455/step Wall: 65191.1, 0.0084455/step, 3.16472 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48651000 1882.7298 10204.9740 6807.6348 75.4704 -67725.9817 -693.9458 0.0000 0.0000 21963.6617 -27485.4568 310.3796 -49449.1185 -27303.2324 310.6823 27.9712 44.1660 311068.9285 -3.0395 -4.1256 PRESSURE: 48651500 -366.578 236.838 174.629 236.838 -128.027 61.5916 174.629 61.5916 -41.0487 GPRESSURE: 48651500 -233.968 -159.478 89.7771 232.707 39.1269 101.462 307.914 128.441 -242.25 PRESSAVG: 48651500 -5.06911 -4.04203 -13.2537 -4.04203 -54.5957 55.7738 -13.2537 55.7738 4.34531 GPRESSAVG: 48651500 -4.92871 -6.27311 -12.5148 -3.98806 -55.5817 57.2825 -12.7079 58.1254 4.19385 TIMING: 48651500 CPU: 65195.3, 0.00842193/step Wall: 65195.3, 0.00842193/step, 3.15472 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48651500 1926.5930 10350.1771 6837.0678 65.8196 -67862.6898 -565.9743 0.0000 0.0000 21900.6903 -27348.3163 309.4897 -49249.0066 -27175.3156 309.4662 -178.5513 -145.6971 310661.5797 -18.4398 -18.7722 LDB: ============= START OF LOAD BALANCING ============== 65197.6 LDB: ============== END OF LOAD BALANCING =============== 65197.6 LDB: =============== DONE WITH MIGRATION ================ 65197.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65197.9 LDB: Largest compute 144 load 0.041301 is 13.9% of average load 0.296827 LDB: Average compute 0.010211 is 3.4% of average load 0.296827 LDB: TIME 65197.9 LOAD: AVG 0.296827 MAX 0.323541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65197.9 LOAD: AVG 0.296827 MAX 0.323541 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65197.9 LOAD: AVG 0.296827 MAX 0.313096 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65197.9 LDB: =============== DONE WITH MIGRATION ================ 65197.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48652000 416.959 -477.828 -377.589 -477.828 20.4605 427.075 -377.589 427.075 645.507 GPRESSURE: 48652000 379.372 -340.903 -342.645 -620.232 13.4494 432.344 -592.604 192.468 697.971 PRESSAVG: 48652000 -30.6723 -60.0776 -23.2047 -60.0776 1.68045 150.312 -23.2047 150.312 27.1336 GPRESSAVG: 48652000 -32.1088 -58.23 -22.3327 -61.462 2.4742 149.187 -22.4371 149.214 26.8296 TIMING: 48652000 CPU: 65199.5, 0.00840635/step Wall: 65199.5, 0.00840635/step, 3.14771 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48652000 1894.8306 10436.4810 6826.3569 88.2903 -67861.4186 -588.1727 0.0000 0.0000 21976.2849 -27227.3476 310.5580 -49203.6325 -27048.2282 310.5629 360.9753 363.5976 310950.1641 -0.6194 -0.9350 PRESSURE: 48652500 38.684 -335.675 -19.452 -335.675 277.744 253.379 -19.452 253.379 257.413 GPRESSURE: 48652500 0.667172 -267.211 -55.077 -376.563 235.57 157.255 20.8415 112.471 316.314 PRESSAVG: 48652500 26.293 -78.5317 21.2602 -78.5317 -6.99055 -24.8543 21.2602 -24.8543 13.4357 GPRESSAVG: 48652500 28.0949 -78.1926 21.9082 -78.0367 -6.04992 -24.1836 20.0893 -26.5786 12.8078 TIMING: 48652500 CPU: 65203.7, 0.00835682/step Wall: 65203.7, 0.00835683/step, 3.12801 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48652500 1866.3221 10122.1232 6840.8151 82.4592 -67686.2022 -728.0537 0.0000 0.0000 21784.8686 -27717.6676 307.8530 -49502.5363 -27549.9978 309.6221 191.2803 184.1837 311368.1159 10.9127 11.6176 PRESSURE: 48653000 465.459 -358.141 26.0442 -358.141 403.761 -10.0212 26.0442 -10.0212 -146.447 GPRESSURE: 48653000 454.015 -273.171 109.163 -68.2679 254.006 157.734 -17.6227 -156.723 18.5674 PRESSAVG: 48653000 -61.6454 -62.9326 3.29613 -62.9326 3.59204 -36.4852 3.29613 -36.4852 23.5222 GPRESSAVG: 48653000 -63.5074 -62.7855 2.75948 -60.1172 1.85189 -36.1444 3.25482 -34.5002 23.895 TIMING: 48653000 CPU: 65207.9, 0.00838211/step Wall: 65207.9, 0.00838211/step, 3.13631 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48653000 1839.7688 10236.5426 6816.4499 77.6065 -67752.6316 -550.1713 0.0000 0.0000 21704.8147 -27627.6203 306.7217 -49332.4350 -27469.0851 308.1296 240.9242 242.1962 310319.4944 -11.5104 -12.5868 LDB: ============= START OF LOAD BALANCING ============== 65211 LDB: ============== END OF LOAD BALANCING =============== 65211 LDB: =============== DONE WITH MIGRATION ================ 65211 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65211.3 LDB: Largest compute 952 load 0.038137 is 12.9% of average load 0.296654 LDB: Average compute 0.010207 is 3.4% of average load 0.296654 LDB: TIME 65211.3 LOAD: AVG 0.296654 MAX 0.320928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65211.3 LOAD: AVG 0.296654 MAX 0.320928 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65211.3 LOAD: AVG 0.296654 MAX 0.312553 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65211.3 LDB: =============== DONE WITH MIGRATION ================ 65211.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48653500 207.083 317.487 -508.392 317.487 300.5 -17.8649 -508.392 -17.8649 -4.36551 GPRESSURE: 48653500 60.6667 370.63 -470.262 299.215 338.492 60.0441 -474.58 -98.2314 156.244 PRESSAVG: 48653500 -42.8021 17.5821 -32.8078 17.5821 -12.302 -42.9817 -32.8078 -42.9817 -19.974 GPRESSAVG: 48653500 -42.0176 18.771 -30.5934 18.9043 -13.7948 -42.274 -30.6354 -44.3258 -19.9807 TIMING: 48653500 CPU: 65212.1, 0.00841652/step Wall: 65212.1, 0.00841652/step, 3.14801 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48653500 1831.8075 10237.3008 6820.4509 88.8337 -67537.7565 -639.0649 0.0000 0.0000 21898.6964 -27299.7320 309.4615 -49198.4285 -27119.2199 309.0641 167.7395 185.1341 310875.4251 -25.0260 -25.2644 PRESSURE: 48654000 -262.498 251.328 150.306 251.328 206.825 56.5567 150.306 56.5567 -188.778 GPRESSURE: 48654000 -289.217 352.697 80.4877 462.37 302.649 191.316 271.234 -93.0454 -159.391 PRESSAVG: 48654000 -103.412 -7.62292 46.4225 -7.62292 100.763 -35.4182 46.4225 -35.4182 -30.5351 GPRESSAVG: 48654000 -104.021 -8.93835 44.5518 -6.85784 101.633 -33.8528 44.5951 -36.2223 -29.4419 TIMING: 48654000 CPU: 65216.3, 0.00846005/step Wall: 65216.3, 0.00846005/step, 3.16312 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48654000 1896.6200 10433.6139 6776.7376 90.1667 -67485.0321 -761.2565 0.0000 0.0000 21924.2303 -27124.9201 309.8224 -49049.1504 -26958.4007 311.0129 -81.4837 -48.6531 310569.1695 -11.0613 -10.6099 PRESSURE: 48654500 168.105 -424.159 -84.3361 -424.159 -13.6898 -68.0468 -84.3361 -68.0468 192.263 GPRESSURE: 48654500 -27.6243 -235.87 -5.02194 -422.49 104.023 -120.657 -166.078 51.9661 306.048 PRESSAVG: 48654500 45.6436 36.8031 -48.1792 36.8031 63.8316 -8.89933 -48.1792 -8.89933 -31.2495 GPRESSAVG: 48654500 45.1205 34.7225 -47.1543 37.4106 64.7337 -8.98802 -45.5557 -5.90101 -33.1211 TIMING: 48654500 CPU: 65220.6, 0.00844801/step Wall: 65220.6, 0.00844801/step, 3.15744 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48654500 1839.2652 10237.2846 6825.1283 87.8525 -67490.4561 -749.7267 0.0000 0.0000 21841.7233 -27408.9287 308.6564 -49250.6520 -27231.9738 310.4983 115.5596 127.4821 311145.0774 26.0752 25.5777 LDB: ============= START OF LOAD BALANCING ============== 65224.5 LDB: ============== END OF LOAD BALANCING =============== 65224.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65224.5 LDB: ============= START OF LOAD BALANCING ============== 65224.8 LDB: Largest compute 952 load 0.039426 is 13.3% of average load 0.297061 LDB: Average compute 0.010193 is 3.4% of average load 0.297061 LDB: TIME 65224.8 LOAD: AVG 0.297061 MAX 0.318914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65224.8 LOAD: AVG 0.297061 MAX 0.318914 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65224.8 LOAD: AVG 0.297061 MAX 0.313132 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65224.8 LDB: =============== DONE WITH MIGRATION ================ 65224.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48655000 WRITING COORDINATES TO RESTART FILE AT STEP 48655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48655000 -108.694 281.12 -176.912 281.12 189.797 -127.712 -176.912 -127.712 94.4554 GPRESSURE: 48655000 -91.6304 228.499 -245.436 350.736 247.407 7.15101 -236.321 42.8199 78.0954 PRESSAVG: 48655000 -7.54584 -10.1577 25.7383 -10.1577 23.8285 -59.0981 25.7383 -59.0981 13.3964 GPRESSAVG: 48655000 -6.98946 -12.4497 23.4157 -10.0934 24.0164 -57.0851 26.8186 -57.9811 12.7237 TIMING: 48655000 CPU: 65224.8, 0.00845474/step Wall: 65224.8, 0.00845474/step, 3.15878 hours remaining, 3852.460938 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: 48655000 1878.9134 10445.3600 6847.3939 81.8901 -67614.4963 -582.4821 0.0000 0.0000 21822.5647 -27120.8563 308.3857 -48943.4210 -26948.1402 310.3836 58.5196 77.9572 311277.9361 9.8930 9.9169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48655000 PRESSURE: 48655500 162.225 -124.298 -94.6206 -124.298 -301.864 255.389 -94.6206 255.389 284.917 GPRESSURE: 48655500 142.119 -171.69 -35.0544 -49.9063 -154.62 150.059 76.187 223.437 276.907 PRESSAVG: 48655500 -24.0436 34.9476 -125.514 34.9476 17.7427 67.0724 -125.514 67.0724 -19.0041 GPRESSAVG: 48655500 -22.5206 32.3362 -123.817 35.7565 17.2096 66.2186 -128.889 67.6787 -18.2063 TIMING: 48655500 CPU: 65229, 0.00844509/step Wall: 65229, 0.00844509/step, 3.15401 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48655500 1851.4877 10352.1698 6774.0458 78.7137 -67587.1547 -633.2321 0.0000 0.0000 22011.2036 -27152.7662 311.0514 -49163.9698 -26985.9923 310.8774 48.4261 88.1353 310287.7666 -8.4350 -7.8391 PRESSURE: 48656000 -219.141 337.916 -175.46 337.916 -224.87 -13.7808 -175.46 -13.7808 -121.272 GPRESSURE: 48656000 -87.7767 205.733 -276.983 254.012 -293.59 44.0431 -133.882 -222.797 -97.4539 PRESSAVG: 48656000 -107.417 2.12667 -41.4256 2.12667 44.8659 25.8151 -41.4256 25.8151 6.29429 GPRESSAVG: 48656000 -108.547 5.01114 -42.8227 -1.42352 46.5625 25.5984 -41.3459 24.8424 5.25105 TIMING: 48656000 CPU: 65233.2, 0.00836185/step Wall: 65233.2, 0.00836185/step, 3.12176 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48656000 1876.6137 10299.1190 6816.4090 93.0259 -67525.1950 -564.3627 0.0000 0.0000 22067.3536 -26937.0366 311.8449 -49004.3901 -26758.3801 310.6179 -188.4279 -159.6067 312895.7406 -18.7523 -18.9112 LDB: ============= START OF LOAD BALANCING ============== 65237.9 LDB: ============== END OF LOAD BALANCING =============== 65237.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65237.9 LDB: ============= START OF LOAD BALANCING ============== 65238.3 LDB: Largest compute 132 load 0.040528 is 13.6% of average load 0.298058 LDB: Average compute 0.010217 is 3.4% of average load 0.298058 LDB: TIME 65238.3 LOAD: AVG 0.298058 MAX 0.316529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65238.3 LOAD: AVG 0.298058 MAX 0.316529 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65238.3 LOAD: AVG 0.298058 MAX 0.313565 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65238.3 LDB: =============== DONE WITH MIGRATION ================ 65238.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48656500 -2.68934 300.962 -254.445 300.962 388.554 243.534 -254.445 243.534 -243.602 GPRESSURE: 48656500 74.7494 -53.623 -184.216 265.581 246.231 114.603 55.7792 179.314 -122.834 PRESSAVG: 48656500 -74.9955 74.9489 -47.4986 74.9489 79.4157 24.1439 -47.4986 24.1439 -9.30708 GPRESSAVG: 48656500 -75.2481 74.3222 -45.7819 73.427 78.8902 22.8184 -46.7315 22.7184 -10.6978 TIMING: 48656500 CPU: 65237.4, 0.00834332/step Wall: 65237.4, 0.00834333/step, 3.11368 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48656500 1851.8398 10377.1989 6804.7877 80.5257 -67477.9131 -635.7422 0.0000 0.0000 21945.6368 -27053.6665 310.1249 -48999.3033 -26878.3274 311.1130 47.4209 66.0487 311599.9159 -1.6290 -2.3519 PRESSURE: 48657000 2.96693 -82.2366 -375.475 -82.2366 -278.514 248.968 -375.475 248.968 -118.408 GPRESSURE: 48657000 -5.95547 -23.0304 -309.29 -247.708 -254.093 252.48 -222.531 224.992 -101.49 PRESSAVG: 48657000 20.785 33.0657 -7.91214 33.0657 -10.7377 44.9462 -7.91214 44.9462 -14.4436 GPRESSAVG: 48657000 20.8107 33.0315 -8.12354 35.9514 -10.6027 46.5254 -7.98721 45.6002 -11.8591 TIMING: 48657000 CPU: 65241.6, 0.00839008/step Wall: 65241.6, 0.00839008/step, 3.12997 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48657000 1859.1997 10496.0075 6881.3171 93.6496 -67734.7881 -507.5365 0.0000 0.0000 22086.4068 -26825.7439 312.1142 -48912.1507 -26665.6516 313.0660 -131.3182 -120.5127 311670.8948 -1.4655 -0.5504 PRESSURE: 48657500 99.4864 171.89 -10.8311 171.89 286.791 -420.041 -10.8311 -420.041 696.869 GPRESSURE: 48657500 77.1347 139.961 -55.614 223.422 353.203 -300.546 118.735 -254.034 724.627 PRESSAVG: 48657500 -70.9696 -14.7056 14.8809 -14.7056 75.6352 -6.01499 14.8809 -6.01499 32.8679 GPRESSAVG: 48657500 -70.5458 -15.2021 13.8226 -17.1408 75.4025 -6.93762 12.9418 -6.87816 32.5523 TIMING: 48657500 CPU: 65245.8, 0.00843912/step Wall: 65245.8, 0.00843911/step, 3.14709 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48657500 1833.4697 10393.8719 6799.8185 79.3967 -68007.4021 -525.2075 0.0000 0.0000 22051.8708 -27374.1821 311.6261 -49426.0529 -27198.2002 311.8812 361.0489 384.9883 310437.0862 12.5112 12.4696 LDB: ============= START OF LOAD BALANCING ============== 65251.4 LDB: ============== END OF LOAD BALANCING =============== 65251.4 LDB: =============== DONE WITH MIGRATION ================ 65251.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65251.7 LDB: Largest compute 144 load 0.041417 is 13.9% of average load 0.297714 LDB: Average compute 0.010233 is 3.4% of average load 0.297714 LDB: TIME 65251.7 LOAD: AVG 0.297714 MAX 0.323001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65251.7 LOAD: AVG 0.297714 MAX 0.323001 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65251.7 LOAD: AVG 0.297714 MAX 0.313998 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65251.7 LDB: =============== DONE WITH MIGRATION ================ 65251.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48658000 314.137 14.6252 -139.185 14.6252 486.096 259.286 -139.185 259.286 -820.995 GPRESSURE: 48658000 323.499 -127.779 -83.1392 -52.9513 455.531 285.424 -295.375 354.904 -720.389 PRESSAVG: 48658000 23.4981 76.1309 28.8032 76.1309 -15.345 -6.2148 28.8032 -6.2148 8.50591 GPRESSAVG: 48658000 23.2079 77.1045 29.4066 75.143 -15.5604 -7.58827 28.6486 -4.90578 7.04501 TIMING: 48658000 CPU: 65250, 0.00845015/step Wall: 65250, 0.00845015/step, 3.15003 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48658000 1835.1269 10436.9188 6826.2083 85.1673 -68145.2927 -612.9474 0.0000 0.0000 21884.9811 -27689.8377 309.2677 -49574.8188 -27514.2305 309.7098 -6.9208 19.5471 310457.0900 5.5530 4.8975 PRESSURE: 48658500 -337.414 -26.3047 105.44 -26.3047 -314.707 579.253 105.44 579.253 -533.529 GPRESSURE: 48658500 -317.141 168.267 153.207 -85.844 -352.819 438.147 177.028 556.691 -469.143 PRESSAVG: 48658500 4.52668 21.7898 14.8282 21.7898 -28.9854 72.9743 14.8282 72.9743 -14.4684 GPRESSAVG: 48658500 4.22391 21.7501 15.8963 24.5637 -27.8782 71.8204 13.9534 73.2133 -14.4558 TIMING: 48658500 CPU: 65254.2, 0.00844869/step Wall: 65254.2, 0.00844869/step, 3.14831 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48658500 1911.3359 10409.0785 6773.7830 89.8455 -67653.1039 -725.5855 0.0000 0.0000 21944.1206 -27250.5259 310.1034 -49194.6464 -27085.5622 309.2522 -395.2167 -379.7011 311319.2944 -12.9757 -12.7034 PRESSURE: 48659000 -286.083 346.69 42.2984 346.69 -23.8801 111.087 42.2984 111.087 -8.55516 GPRESSURE: 48659000 -69.9668 440.314 -33.1257 463.594 -5.68813 248.386 -150.026 -131.21 -208.165 PRESSAVG: 48659000 9.57902 9.25322 47.1383 9.25322 -17.0547 -27.0317 47.1383 -27.0317 -3.77827 GPRESSAVG: 48659000 10.6668 10.1397 48.2712 7.55471 -19.5556 -27.0002 46.48 -30.8523 -5.2106 TIMING: 48659000 CPU: 65258.5, 0.00847738/step Wall: 65258.5, 0.00847738/step, 3.15782 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48659000 1861.3305 10326.5304 6879.4651 83.2629 -67971.8114 -695.6616 0.0000 0.0000 21981.4186 -27535.4655 310.6305 -49516.8842 -27362.2010 309.6197 -106.1726 -94.6066 309735.0270 -3.7513 -4.6998 PRESSURE: 48659500 216.975 203.363 6.25742 203.363 282.33 175.706 6.25742 175.706 332.655 GPRESSURE: 48659500 330.299 29.0953 0.448054 -42.5611 208.436 235.178 -126.277 250.655 351.387 PRESSAVG: 48659500 7.91689 31.1033 3.24625 31.1033 38.3167 4.51943 3.24625 4.51943 -28.097 GPRESSAVG: 48659500 7.97355 30.5695 2.4555 32.9712 39.4257 4.66815 7.22561 4.83126 -26.5792 TIMING: 48659500 CPU: 65262.7, 0.00854036/step Wall: 65262.7, 0.00854036/step, 3.1801 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48659500 1794.3668 10338.9197 6858.4059 81.8113 -67368.7146 -1009.3940 0.0000 0.0000 21761.7321 -27542.8729 307.5260 -49304.6051 -27375.3046 309.0182 277.3201 296.7075 310265.3769 6.0455 6.9400 LDB: ============= START OF LOAD BALANCING ============== 65265 LDB: ============== END OF LOAD BALANCING =============== 65265 LDB: =============== DONE WITH MIGRATION ================ 65265 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65265.3 LDB: Largest compute 144 load 0.041575 is 14.0% of average load 0.297326 LDB: Average compute 0.010243 is 3.4% of average load 0.297326 LDB: TIME 65265.3 LOAD: AVG 0.297326 MAX 0.331059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65265.3 LOAD: AVG 0.297326 MAX 0.331059 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65265.3 LOAD: AVG 0.297326 MAX 0.313325 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65265.3 LDB: =============== DONE WITH MIGRATION ================ 65265.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48660000 WRITING COORDINATES TO RESTART FILE AT STEP 48660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48660000 214.594 -126.093 -432.992 -126.093 -431.705 -608.955 -432.992 -608.955 80.4541 GPRESSURE: 48660000 345.836 -196.058 -354.79 -153.966 -559.695 -550.108 -676.833 -550.254 148.435 PRESSAVG: 48660000 -36.1215 -66.7419 -1.86929 -66.7419 -40.4622 20.6779 -1.86929 20.6779 31.268 GPRESSAVG: 48660000 -35.6827 -68.6214 -1.98217 -67.0001 -39.8468 20.183 -1.85357 21.3775 31.7702 TIMING: 48660000 CPU: 65266.9, 0.00840626/step Wall: 65266.9, 0.00840626/step, 3.129 hours remaining, 3852.460938 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: 48660000 1849.4890 10353.5477 6883.0886 93.9785 -67838.7255 -663.8625 0.0000 0.0000 21991.3633 -27331.1209 310.7711 -49322.4842 -27166.0889 309.7360 -45.5524 -21.8081 310962.2937 -15.1052 -14.5864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48660000 PRESSURE: 48660500 -546.629 -63.8021 -127.019 -63.8021 -539.91 141.582 -127.019 141.582 31.7761 GPRESSURE: 48660500 -557.82 126.873 -297.754 11.9484 -549.865 145.268 -136.015 230.708 75.8395 PRESSAVG: 48660500 -16.7264 -29.4853 -9.95049 -29.4853 64.9708 -40.4902 -9.95049 -40.4902 -7.45446 GPRESSAVG: 48660500 -15.6799 -28.6803 -10.4737 -28.2622 63.271 -42.1364 -11.0669 -39.9425 -5.24764 TIMING: 48660500 CPU: 65271.1, 0.00836297/step Wall: 65271.1, 0.00836297/step, 3.11172 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48660500 1936.4057 10422.2801 6809.9250 85.8349 -67668.6072 -709.4343 0.0000 0.0000 22077.8568 -27045.7391 311.9933 -49123.5959 -26869.8175 311.2013 -351.5877 -343.9484 310434.1721 13.5966 14.1145 PRESSURE: 48661000 -560.327 -116.544 -168.612 -116.544 -85.0817 71.2002 -168.612 71.2002 537.002 GPRESSURE: 48661000 -451.877 -180.985 -275.499 -26.2432 -32.6854 -95.197 -291.116 105.515 445.672 PRESSAVG: 48661000 -26.4294 -0.892297 -13.3027 -0.892297 46.5404 88.0383 -13.3027 88.0383 1.644 GPRESSAVG: 48661000 -24.7204 -1.67051 -11.8757 -0.871529 47.3989 84.5378 -15.0157 86.1603 0.933834 TIMING: 48661000 CPU: 65275.3, 0.00839925/step Wall: 65275.3, 0.00839925/step, 3.12406 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48661000 1863.8299 10222.7622 6815.2937 79.3777 -67544.5351 -745.4913 0.0000 0.0000 21920.4565 -27388.3064 309.7690 -49308.7629 -27215.0102 310.7352 -36.1356 -12.9636 310915.5552 7.2517 7.8708 LDB: ============= START OF LOAD BALANCING ============== 65278.4 LDB: ============== END OF LOAD BALANCING =============== 65278.4 LDB: =============== DONE WITH MIGRATION ================ 65278.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65278.7 LDB: Largest compute 144 load 0.041155 is 13.8% of average load 0.297633 LDB: Average compute 0.010221 is 3.4% of average load 0.297633 LDB: TIME 65278.7 LOAD: AVG 0.297633 MAX 0.320877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65278.7 LOAD: AVG 0.297633 MAX 0.320877 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65278.7 LOAD: AVG 0.297633 MAX 0.313754 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65278.7 LDB: =============== DONE WITH MIGRATION ================ 65278.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48661500 -38.3211 -39.0388 15.4046 -39.0388 -174.167 281.353 15.4046 281.353 -283.055 GPRESSURE: 48661500 13.5737 -47.0776 18.6381 -228.823 -46.1123 268.149 103.504 178.683 -374.808 PRESSAVG: 48661500 13.1653 8.24416 -12.9146 8.24416 30.7308 45.7923 -12.9146 45.7923 13.9903 GPRESSAVG: 48661500 14.1497 9.09235 -13.5513 8.21442 31.5899 46.4332 -12.7874 46.5624 13.4852 TIMING: 48661500 CPU: 65279.5, 0.00842232/step Wall: 65279.5, 0.00842232/step, 3.13147 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48661500 1867.0913 10274.7333 6781.8364 78.8926 -67706.5567 -763.2608 0.0000 0.0000 21909.8495 -27557.4143 309.6191 -49467.2639 -27396.1798 309.4792 -165.1808 -135.7821 310208.6730 19.2955 19.7416 PRESSURE: 48662000 263.576 153.634 62.0363 153.634 216.39 51.4666 62.0363 51.4666 462.624 GPRESSURE: 48662000 396.637 384.951 -20.4261 126.797 160.718 -28.9435 51.8806 -6.91347 390.733 PRESSAVG: 48662000 -12.2722 7.87624 21.1813 7.87624 7.52373 39.2441 21.1813 39.2441 -17.0297 GPRESSAVG: 48662000 -11.6062 9.8611 19.9186 5.96992 8.55191 38.8185 19.7651 38.02 -17.4125 TIMING: 48662000 CPU: 65283.7, 0.00835618/step Wall: 65283.7, 0.00835618/step, 3.10571 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48662000 1845.2157 10332.3325 6786.1930 72.3022 -67901.0036 -621.2981 0.0000 0.0000 21824.8059 -27661.4525 308.4174 -49486.2583 -27496.4545 307.9616 314.1967 316.0290 309258.2246 -7.2594 -6.8223 PRESSURE: 48662500 -237.351 -72.7202 -359.185 -72.7202 -375.562 23.9663 -359.185 23.9663 159.018 GPRESSURE: 48662500 -388.829 -141.488 -133.45 -151.888 -195.005 -137.368 -363.498 99.925 163.283 PRESSAVG: 48662500 9.04132 -20.8771 41.4273 -20.8771 11.9388 28.4416 41.4273 28.4416 -3.47183 GPRESSAVG: 48662500 11.0919 -20.9994 40.2657 -22.1814 11.0716 29.9885 44.2996 26.9117 -2.1605 TIMING: 48662500 CPU: 65287.9, 0.00835878/step Wall: 65287.9, 0.00835878/step, 3.10552 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48662500 1871.9967 10347.6384 6879.0046 93.7148 -67645.3457 -656.4012 0.0000 0.0000 21724.4927 -27384.8997 306.9998 -49109.3923 -27216.3421 308.9657 -151.2986 -140.1834 311641.3430 5.8361 6.6677 LDB: ============= START OF LOAD BALANCING ============== 65291.8 LDB: ============== END OF LOAD BALANCING =============== 65291.8 LDB: =============== DONE WITH MIGRATION ================ 65291.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65292.1 LDB: Largest compute 754 load 0.038875 is 13.1% of average load 0.297293 LDB: Average compute 0.010213 is 3.4% of average load 0.297293 LDB: TIME 65292.1 LOAD: AVG 0.297293 MAX 0.319717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65292.1 LOAD: AVG 0.297293 MAX 0.319717 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65292.1 LOAD: AVG 0.297293 MAX 0.313582 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65292.1 LDB: =============== DONE WITH MIGRATION ================ 65292.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48663000 -20.0521 -74.2458 -248 -74.2458 -95.8478 -147.533 -248 -147.533 -581.9 GPRESSURE: 48663000 73.2636 -84.4922 -167.905 -89.9529 -119.373 -371.97 -230.598 -86.4959 -586.632 PRESSAVG: 48663000 19.8905 -6.45843 -37.4329 -6.45843 -23.7406 -71.2531 -37.4329 -71.2531 -9.30641 GPRESSAVG: 48663000 20.4255 -6.12275 -37.9138 -5.88738 -22.0919 -70.2119 -40.9217 -69.3703 -10.8002 TIMING: 48663000 CPU: 65292.1, 0.00843535/step Wall: 65292.1, 0.00843535/step, 3.13279 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48663000 1864.3662 10207.4784 6834.2081 82.6372 -68017.5662 -537.4059 0.0000 0.0000 21928.7106 -27637.5718 309.8857 -49566.2823 -27465.5376 309.5997 -232.5998 -210.9140 310286.4933 -4.3855 -4.1555 PRESSURE: 48663500 -263.884 -21.996 88.0208 -21.996 -58.1547 116.43 88.0208 116.43 597.504 GPRESSURE: 48663500 -198.609 119.878 -70.3704 -195.301 43.5879 122.487 310.876 32.5861 536.178 PRESSAVG: 48663500 18.5486 -4.17156 9.90723 -4.17156 -18.2076 -7.38588 9.90723 -7.38588 29.8144 GPRESSAVG: 48663500 18.9706 -5.08295 9.42306 -4.54329 -17.5778 -7.39526 12.2355 -7.09066 31.1274 TIMING: 48663500 CPU: 65296.3, 0.00846447/step Wall: 65296.3, 0.00846447/step, 3.14243 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48663500 1820.2022 10245.0628 6884.2258 88.8794 -67510.4044 -733.9524 0.0000 0.0000 21944.9916 -27260.9949 310.1158 -49205.9865 -27081.6071 309.6897 91.8216 127.0524 311641.4222 10.0518 10.8401 PRESSURE: 48664000 83.0083 130.824 -330.508 130.824 371.549 -149.433 -330.508 -149.433 527.66 GPRESSURE: 48664000 145.446 104.94 -233.209 80.8078 419.395 -55.1684 -236.21 229.09 527.599 PRESSAVG: 48664000 -53.2537 -34.8331 -5.81688 -34.8331 63.8184 36.6613 -5.81688 36.6613 -15.1807 GPRESSAVG: 48664000 -53.072 -32.1167 -7.25476 -36.598 65.6421 35.6387 -6.5973 37.9272 -16.3544 TIMING: 48664000 CPU: 65300.6, 0.0084323/step Wall: 65300.6, 0.0084323/step, 3.12932 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48664000 1875.7091 10303.2377 6839.1550 93.9521 -67814.1976 -708.7017 0.0000 0.0000 22069.4603 -27341.3852 311.8747 -49410.8455 -27167.4134 310.5206 327.4058 364.1467 310313.4516 -1.5387 -1.2614 LDB: ============= START OF LOAD BALANCING ============== 65305.3 LDB: ============== END OF LOAD BALANCING =============== 65305.3 LDB: =============== DONE WITH MIGRATION ================ 65305.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65305.7 LDB: Largest compute 952 load 0.042239 is 14.2% of average load 0.297093 LDB: Average compute 0.010239 is 3.4% of average load 0.297093 LDB: TIME 65305.7 LOAD: AVG 0.297093 MAX 0.32906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65305.7 LOAD: AVG 0.297093 MAX 0.32906 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65305.7 LOAD: AVG 0.297093 MAX 0.313222 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65305.7 LDB: =============== DONE WITH MIGRATION ================ 65305.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48664500 105.578 115.449 55.202 115.449 -197.188 587.447 55.202 587.447 -163.173 GPRESSURE: 48664500 39.647 -55.4772 138.266 174.1 -124.38 349.159 24.9909 543.914 -148.3 PRESSAVG: 48664500 -25.2144 -89.2152 33.3675 -89.2152 46.5585 46.5436 33.3675 46.5436 -13.4094 GPRESSAVG: 48664500 -25.2394 -88.5184 33.871 -89.4469 45.758 46.4812 34.7415 43.9644 -13.4815 TIMING: 48664500 CPU: 65304.8, 0.00843336/step Wall: 65304.8, 0.00843336/step, 3.12854 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48664500 1885.8644 10374.1124 6860.6981 85.5570 -67643.7729 -821.3125 0.0000 0.0000 22161.4269 -27097.4266 313.1743 -49258.8535 -26927.5757 311.4154 -84.9276 -77.6777 310216.1614 2.6449 2.3457 PRESSURE: 48665000 -47.6146 345.593 -80.3923 345.593 376.169 543.123 -80.3923 543.123 -312.834 GPRESSURE: 48665000 -37.2467 202.352 -107.264 169.223 308.602 417.09 -113.25 434.198 -193.614 PRESSAVG: 48665000 21.5412 -50.5334 -97.3492 -50.5334 -10.9064 39.1338 -97.3492 39.1338 -8.09566 GPRESSAVG: 48665000 18.784 -50.9716 -96.5742 -49.275 -9.60576 37.8005 -99.3042 38.0406 -8.67139 TIMING: 48665000 CPU: 65309, 0.00834859/step Wall: 65309, 0.00834859/step, 3.09593 hours remaining, 3852.460938 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: 48665000 1863.0734 10233.0117 6804.3144 89.4764 -67746.1426 -643.8875 0.0000 0.0000 22110.0960 -27290.0583 312.4489 -49400.1543 -27115.6877 310.9304 5.2402 25.9136 311292.7956 0.8464 0.1689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48665000 WRITING COORDINATES TO DCD FILE AT STEP 48665000 WRITING COORDINATES TO RESTART FILE AT STEP 48665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48665500 -555.464 85.4049 194.569 85.4049 -267.426 4.36045 194.569 4.36045 223.278 GPRESSURE: 48665500 -345.499 -43.6078 137.944 71.6933 -359.127 50.2195 361.872 -200.953 171.41 PRESSAVG: 48665500 17.0872 8.1271 -25.6621 8.1271 -14.5383 -7.62333 -25.6621 -7.62333 -10.3045 GPRESSAVG: 48665500 15.9585 7.10526 -24.9893 8.28757 -14.8148 -7.35405 -24.7074 -6.54878 -9.95834 TIMING: 48665500 CPU: 65313.2, 0.00844977/step Wall: 65313.2, 0.00844977/step, 3.13228 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48665500 1899.0804 10396.8899 6763.7963 82.2695 -67657.7802 -734.0076 0.0000 0.0000 21914.1834 -27335.5682 309.6804 -49249.7516 -27167.1413 310.0811 -199.8707 -177.7390 312331.3173 -2.5852 -2.9382 LDB: ============= START OF LOAD BALANCING ============== 65318.8 LDB: ============== END OF LOAD BALANCING =============== 65318.8 LDB: =============== DONE WITH MIGRATION ================ 65318.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65319.1 LDB: Largest compute 143 load 0.041392 is 13.9% of average load 0.298487 LDB: Average compute 0.010249 is 3.4% of average load 0.298487 LDB: TIME 65319.1 LOAD: AVG 0.298487 MAX 0.32546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65319.1 LOAD: AVG 0.298487 MAX 0.32546 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65319.1 LOAD: AVG 0.298487 MAX 0.314764 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65319.1 LDB: =============== DONE WITH MIGRATION ================ 65319.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48666000 -777.085 -323.838 170.466 -323.838 221.23 -105.522 170.466 -105.522 509.208 GPRESSURE: 48666000 -592.059 -273.047 -52.2966 -334.983 121.429 -91.3511 66.1906 -234.035 548.835 PRESSAVG: 48666000 -29.4738 0.0379916 -6.47141 0.0379916 -21.4034 -18.7924 -6.47141 -18.7924 36.8512 GPRESSAVG: 48666000 -30.0526 -0.443989 -5.78906 -2.19697 -21.2914 -17.4313 -9.26013 -20.1214 34.7898 TIMING: 48666000 CPU: 65317.4, 0.00841824/step Wall: 65317.4, 0.00841824/step, 3.11942 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48666000 1807.5039 10328.0635 6827.0359 79.4147 -67436.7457 -833.5446 0.0000 0.0000 21895.7181 -27332.5542 309.4194 -49228.2723 -27165.8264 309.7046 -15.5491 26.0684 311062.7087 -4.6753 -5.5181 PRESSURE: 48666500 -960.044 -159.123 21.9232 -159.123 -65.4269 475.43 21.9232 475.43 220.117 GPRESSURE: 48666500 -686.031 -147.968 -1.26985 -256.422 -169.513 381.806 50.5901 391.974 157.362 PRESSAVG: 48666500 -18.4182 -9.24312 13.3012 -9.24312 111.064 52.9185 13.3012 52.9185 14.7099 GPRESSAVG: 48666500 -17.7519 -6.8602 10.7457 -5.93317 109.319 53.0831 14.7381 52.5515 14.054 TIMING: 48666500 CPU: 65321.6, 0.0083466/step Wall: 65321.6, 0.0083466/step, 3.09172 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48666500 1831.6924 10461.0863 6816.8349 87.8675 -67813.3246 -585.0360 0.0000 0.0000 21814.5570 -27386.3224 308.2725 -49200.8795 -27220.8922 310.1969 -268.4512 -232.7273 311688.5065 35.7854 35.2070 PRESSURE: 48667000 -236.994 -230.81 392.92 -230.81 424.114 -153.106 392.92 -153.106 -144.71 GPRESSURE: 48667000 -106.913 -389.297 251.457 -26.7664 386.805 -166.894 421.109 -338.858 -197.688 PRESSAVG: 48667000 -63.7116 37.6872 -19.1534 37.6872 70.4077 63.0399 -19.1534 63.0399 -15.1587 GPRESSAVG: 48667000 -62.2329 35.1449 -19.7106 38.4297 69.9708 62.1477 -20.4002 64.0213 -15.3141 TIMING: 48667000 CPU: 65325.7, 0.00835252/step Wall: 65325.7, 0.00835252/step, 3.09275 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48667000 1916.2521 10379.9885 6862.5088 75.8378 -67861.7612 -700.0189 0.0000 0.0000 22010.5824 -27316.6105 311.0427 -49327.1929 -27151.9459 309.9599 14.1367 27.4013 310161.7094 -2.8209 -2.5254 PRESSURE: 48667500 135.864 -44.584 220.601 -44.584 32.1714 193.558 220.601 193.558 -167.299 GPRESSURE: 48667500 126.236 53.3541 157.763 -67.2829 140.704 453.924 236.809 -104.823 -231.951 PRESSAVG: 48667500 -60.1146 -17.8172 -17.9015 -17.8172 81.5613 -26.1766 -17.9015 -26.1766 8.02437 GPRESSAVG: 48667500 -60.4742 -17.653 -16.8854 -16.9752 80.3152 -27.3107 -15.9899 -25.8092 9.78743 TIMING: 48667500 CPU: 65329.9, 0.00840084/step Wall: 65329.9, 0.00840084/step, 3.10948 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48667500 1883.5056 10287.5763 6810.7389 91.8628 -67699.4117 -649.0725 0.0000 0.0000 22093.0934 -27181.7071 312.2087 -49274.8005 -27005.4419 311.3025 0.2457 11.6631 310028.4739 9.8237 9.8761 LDB: ============= START OF LOAD BALANCING ============== 65332.2 LDB: ============== END OF LOAD BALANCING =============== 65332.2 LDB: =============== DONE WITH MIGRATION ================ 65332.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65332.5 LDB: Largest compute 432 load 0.040228 is 13.5% of average load 0.296990 LDB: Average compute 0.010242 is 3.4% of average load 0.296990 LDB: TIME 65332.5 LOAD: AVG 0.29699 MAX 0.3217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65332.5 LOAD: AVG 0.29699 MAX 0.3217 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65332.5 LOAD: AVG 0.29699 MAX 0.311462 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65332.5 LDB: =============== DONE WITH MIGRATION ================ 65332.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48668000 -612.637 -102.016 270.109 -102.016 109.775 -20.3654 270.109 -20.3654 367.418 GPRESSURE: 48668000 -308.266 -133.572 68.5404 -73.8147 -16.7669 -12.9432 461.422 60.2562 296.193 PRESSAVG: 48668000 17.0372 -29.7716 10.197 -29.7716 25.484 21.9101 10.197 21.9101 2.60731 GPRESSAVG: 48668000 17.7837 -28.2294 11.3892 -32.8946 26.9579 21.7799 10.2859 21.5257 3.76723 TIMING: 48668000 CPU: 65334.2, 0.00843195/step Wall: 65334.2, 0.00843195/step, 3.11982 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48668000 1869.8225 10351.0486 6860.8304 92.8461 -67853.4755 -566.5182 0.0000 0.0000 22075.8395 -27169.6066 311.9648 -49245.4461 -26992.4419 311.6562 -45.1483 -9.6134 310386.5284 15.0429 16.1696 PRESSURE: 48668500 390.992 -341.442 -106.027 -341.442 328.398 -105.502 -106.027 -105.502 -168.481 GPRESSURE: 48668500 302.31 -162.594 -114.864 -247.23 425.323 116.337 -302.525 -197.098 -101.916 PRESSAVG: 48668500 -53.936 -8.83414 -1.64735 -8.83414 25.9073 25.5889 -1.64735 25.5889 25.1373 GPRESSAVG: 48668500 -54.4601 -12.4245 -0.903932 -5.63389 24.7718 25.482 -1.16217 22.8408 27.5806 TIMING: 48668500 CPU: 65338.4, 0.00840207/step Wall: 65338.4, 0.00840207/step, 3.1076 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48668500 1911.9606 10366.2048 6900.9869 83.4432 -67703.9979 -720.1340 0.0000 0.0000 22083.9694 -27077.5671 312.0797 -49161.5364 -26900.6627 311.0174 183.6364 208.5722 311293.7072 -0.9638 -0.7026 PRESSURE: 48669000 -167.712 28.2612 281.115 28.2612 171.847 -200.136 281.115 -200.136 152.667 GPRESSURE: 48669000 -48.3839 83.7996 113.153 -51.7475 226.813 -183.348 162.741 -214.529 37.3609 PRESSAVG: 48669000 -85.0321 -10.1103 47.406 -10.1103 52.2219 -73.7479 47.406 -73.7479 -21.1807 GPRESSAVG: 48669000 -86.2809 -10.9058 46.7871 -8.94676 53.2824 -72.7814 46.7655 -71.7523 -23.2995 TIMING: 48669000 CPU: 65342.6, 0.00840044/step Wall: 65342.6, 0.00840044/step, 3.10583 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48669000 1843.2662 10282.9981 6874.9465 82.2925 -67665.7926 -624.9977 0.0000 0.0000 21865.4413 -27341.8456 308.9916 -49207.2869 -27175.7275 310.3246 52.2672 71.9299 311366.4344 -17.9970 -18.7660 LDB: ============= START OF LOAD BALANCING ============== 65345.6 LDB: ============== END OF LOAD BALANCING =============== 65345.6 LDB: =============== DONE WITH MIGRATION ================ 65345.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65346 LDB: Largest compute 2941 load 0.042387 is 14.2% of average load 0.297584 LDB: Average compute 0.010241 is 3.4% of average load 0.297584 LDB: TIME 65346 LOAD: AVG 0.297584 MAX 0.327055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65346 LOAD: AVG 0.297584 MAX 0.327055 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65346 LOAD: AVG 0.297584 MAX 0.313618 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65346 LDB: =============== DONE WITH MIGRATION ================ 65346 Info: useSync: 1 useProxySync: 0 PRESSURE: 48669500 278.667 117.293 362.697 117.293 271.662 95.6295 362.697 95.6295 284.582 GPRESSURE: 48669500 91.1179 -12.4544 143.439 -3.44347 452.589 218.268 318.935 238.321 332.372 PRESSAVG: 48669500 -29.5025 4.1662 68.5792 4.1662 27.3283 3.60644 68.5792 3.60644 32.0759 GPRESSAVG: 48669500 -29.3067 2.46601 66.6117 4.74543 26.9716 3.77378 68.0616 4.37942 35.3601 TIMING: 48669500 CPU: 65346.8, 0.00843511/step Wall: 65346.8, 0.00843511/step, 3.11748 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48669500 1843.7232 10390.6767 6790.4684 86.7449 -68271.9136 -401.1028 0.0000 0.0000 21852.2290 -27709.1743 308.8049 -49561.4033 -27536.7286 308.3381 278.3036 292.0265 310367.2985 9.9672 11.0083 WRITING COORDINATES TO DCD FILE AT STEP 48670000 WRITING COORDINATES TO RESTART FILE AT STEP 48670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48670000 8.24569 128.725 -99.9126 128.725 358.927 -233.553 -99.9126 -233.553 445.715 GPRESSURE: 48670000 26.7025 78.5294 -124.142 90.5548 397.141 -270.086 -149.132 -134.83 462.458 PRESSAVG: 48670000 -62.9106 -40.7146 36.6056 -40.7146 34.9772 -14.1205 36.6056 -14.1205 16.8989 GPRESSAVG: 48670000 -61.5084 -39.2353 37.2695 -40.4794 35.209 -14.4962 36.6121 -12.1451 16.9486 TIMING: 48670000 CPU: 65351, 0.00842859/step Wall: 65351, 0.00842859/step, 3.1139 hours remaining, 3852.460938 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: 48670000 1876.5676 10437.9479 6811.6279 77.1905 -67859.7975 -588.0757 0.0000 0.0000 21805.8551 -27438.6842 308.1495 -49244.5394 -27272.3865 308.4934 270.9626 295.4338 310922.2759 -3.6782 -3.1169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48670000 PRESSURE: 48670500 48.4298 43.4048 150.175 43.4048 47.3931 79.0999 150.175 79.0999 -540.471 GPRESSURE: 48670500 -73.9634 82.9376 244.799 3.19643 143.898 47.439 215.082 118.006 -470.789 PRESSAVG: 48670500 -95.4791 -18.5461 20.0772 -18.5461 76.507 -15.4933 20.0772 -15.4933 8.53652 GPRESSAVG: 48670500 -94.9045 -19.4045 20.887 -16.7003 77.3742 -16.3708 20.9314 -16.4092 8.18719 TIMING: 48670500 CPU: 65355.2, 0.00841191/step Wall: 65355.2, 0.00841191/step, 3.10657 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48670500 1920.0750 10300.4980 6891.2838 77.8445 -67924.4743 -565.3713 0.0000 0.0000 21936.7311 -27363.4131 309.9990 -49300.1442 -27184.5283 309.1306 -148.2160 -133.6183 311417.7900 -3.4785 -3.1144 LDB: ============= START OF LOAD BALANCING ============== 65359.1 LDB: ============== END OF LOAD BALANCING =============== 65359.1 LDB: =============== DONE WITH MIGRATION ================ 65359.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65359.5 LDB: Largest compute 754 load 0.038270 is 12.9% of average load 0.296886 LDB: Average compute 0.010199 is 3.4% of average load 0.296886 LDB: TIME 65359.5 LOAD: AVG 0.296886 MAX 0.327131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65359.5 LOAD: AVG 0.296886 MAX 0.327131 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65359.5 LOAD: AVG 0.296886 MAX 0.312663 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65359.5 LDB: =============== DONE WITH MIGRATION ================ 65359.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48671000 -69.7022 -527.179 227.058 -527.179 -181.593 207.261 227.058 207.261 61.0852 GPRESSURE: 48671000 27.9069 -515.124 289.454 -391.456 -269.788 235.51 101.207 141.266 83.9582 PRESSAVG: 48671000 29.5029 50.6926 65.6505 50.6926 3.6104 39.7189 65.6505 39.7189 17.9768 GPRESSAVG: 48671000 28.6123 49.6308 65.3093 53.5272 4.6475 38.6587 65.0548 38.6607 15.1781 TIMING: 48671000 CPU: 65359.4, 0.00845088/step Wall: 65359.4, 0.00845088/step, 3.11978 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48671000 1884.3976 10292.0954 6872.9130 82.1962 -67878.9526 -569.4166 0.0000 0.0000 21825.0332 -27491.7337 308.4206 -49316.7669 -27325.2697 309.3053 -63.4032 -52.6411 309955.7399 17.0300 16.1460 PRESSURE: 48671500 709.59 -36.4368 -303.858 -36.4368 250.321 476.458 -303.858 476.458 596.915 GPRESSURE: 48671500 674.138 92.0644 -236.651 138.291 207.424 437.965 -268.046 374.801 687.649 PRESSAVG: 48671500 16.3517 -57.1136 13.2362 -57.1136 1.12371 53.2033 13.2362 53.2033 -13.6676 GPRESSAVG: 48671500 15.5664 -54.4118 12.5458 -58.2796 0.61192 53.8351 15.1832 56.3559 -13.2296 TIMING: 48671500 CPU: 65363.6, 0.00838176/step Wall: 65363.6, 0.00838176/step, 3.0931 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48671500 1842.9289 10402.2055 6843.1554 79.9972 -68025.0779 -367.1153 0.0000 0.0000 22102.7106 -27121.1955 312.3446 -49223.9062 -26946.2759 310.4125 518.9419 523.0703 311888.1673 1.2692 0.9829 PRESSURE: 48672000 -204.383 -105.775 -13.8587 -105.775 306.031 -2.99971 -13.8587 -2.99971 489.498 GPRESSURE: 48672000 -224.952 -366.446 -113.64 47.9083 368.318 37.9052 -199.003 174.355 465.188 PRESSAVG: 48672000 22.193 -90.3361 13.2864 -90.3361 -35.2522 73.9656 13.2864 73.9656 15.1106 GPRESSAVG: 48672000 21.0589 -89.8455 13.7614 -89.6724 -36.1411 74.6665 12.4199 74.0514 13.7392 TIMING: 48672000 CPU: 65367.8, 0.00843296/step Wall: 65367.8, 0.00843296/step, 3.11083 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48672000 1852.4419 10295.6712 6879.4412 77.6269 -67693.0707 -631.7312 0.0000 0.0000 22000.2807 -27219.3399 310.8971 -49219.6207 -27038.0786 310.7451 197.0486 202.8514 311285.5954 0.6838 -0.4477 LDB: ============= START OF LOAD BALANCING ============== 65372.6 LDB: ============== END OF LOAD BALANCING =============== 65372.6 LDB: =============== DONE WITH MIGRATION ================ 65372.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65372.9 LDB: Largest compute 2959 load 0.040503 is 13.7% of average load 0.296199 LDB: Average compute 0.010190 is 3.4% of average load 0.296199 LDB: TIME 65372.9 LOAD: AVG 0.296199 MAX 0.321333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65372.9 LOAD: AVG 0.296199 MAX 0.321333 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65372.9 LOAD: AVG 0.296199 MAX 0.312155 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65372.9 LDB: =============== DONE WITH MIGRATION ================ 65372.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48672500 236.227 557.03 116.02 557.03 100.439 -317.644 116.02 -317.644 220.853 GPRESSURE: 48672500 214.594 711.474 67.0283 357.133 243.489 -219.331 147.756 -382.122 159.047 PRESSAVG: 48672500 7.192 -94.8203 -40.1855 -94.8203 -24.4204 54.8499 -40.1855 54.8499 -3.28702 GPRESSAVG: 48672500 8.80772 -96.2138 -40.2838 -95.0841 -25.7729 53.4008 -41.7819 54.858 -3.53936 TIMING: 48672500 CPU: 65372.1, 0.00845175/step Wall: 65372.1, 0.00845175/step, 3.11658 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48672500 1885.2368 10410.8251 6863.2142 80.4222 -67864.6938 -470.6653 0.0000 0.0000 22056.0328 -27039.6281 311.6849 -49095.6609 -26867.5318 311.0276 185.8399 205.7099 311052.9707 -6.8385 -6.8348 PRESSURE: 48673000 -461.323 -66.4145 255.024 -66.4145 -159.521 224.695 255.024 224.695 -998.415 GPRESSURE: 48673000 -372.909 -193.513 155.53 20.0615 -254.495 287.979 327.934 253.49 -910.151 PRESSAVG: 48673000 -11.529 -36.4489 -40.3384 -36.4489 10.0796 20.8644 -40.3384 20.8644 -13.5401 GPRESSAVG: 48673000 -12.8026 -34.6547 -40.7846 -38.3094 10.9957 20.9517 -41.4664 20.1614 -12.2559 TIMING: 48673000 CPU: 65376.2, 0.00838915/step Wall: 65376.2, 0.00838915/step, 3.09233 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48673000 1839.3973 10264.2001 6899.0240 89.1979 -67659.3741 -686.6723 0.0000 0.0000 22133.1754 -27121.0517 312.7751 -49254.2271 -26943.5816 311.0958 -539.7533 -512.5186 311269.8555 -4.9965 -4.6876 PRESSURE: 48673500 854.244 310.389 -267.737 310.389 341.725 350.061 -267.737 350.061 -256.138 GPRESSURE: 48673500 768.38 525.745 -274.587 199.089 375.418 204.319 -155.069 121.375 -147.221 PRESSAVG: 48673500 49.9424 -32.2954 -8.71802 -32.2954 -21.5739 -5.48387 -8.71802 -5.48387 -2.62083 GPRESSAVG: 48673500 51.6047 -31.8206 -8.1364 -30.1857 -19.9671 -6.89747 -7.78166 -5.69579 -3.59456 TIMING: 48673500 CPU: 65380.4, 0.00839183/step Wall: 65380.4, 0.00839183/step, 3.09216 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48673500 1825.6405 10278.3110 6906.8648 89.4719 -67672.7777 -538.6182 0.0000 0.0000 21828.9872 -27282.1205 308.4764 -49111.1077 -27105.9296 310.0339 313.2771 332.1923 311553.5625 8.5825 9.3477 LDB: ============= START OF LOAD BALANCING ============== 65386 LDB: ============== END OF LOAD BALANCING =============== 65386 LDB: =============== DONE WITH MIGRATION ================ 65386 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65386.4 LDB: Largest compute 952 load 0.039171 is 13.2% of average load 0.296871 LDB: Average compute 0.010227 is 3.4% of average load 0.296871 LDB: TIME 65386.4 LOAD: AVG 0.296871 MAX 0.320605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65386.4 LOAD: AVG 0.296871 MAX 0.320605 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65386.4 LOAD: AVG 0.296871 MAX 0.313066 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65386.4 LDB: =============== DONE WITH MIGRATION ================ 65386.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48674000 -54.7043 -120.59 239.192 -120.59 302.695 -93.5353 239.192 -93.5353 468.073 GPRESSURE: 48674000 -127.406 -57.3683 258.595 -218.088 386.016 -22.7697 144.914 -183.917 545.72 PRESSAVG: 48674000 15.1654 33.565 7.97065 33.565 16.2645 10.1806 7.97065 10.1806 11.008 GPRESSAVG: 48674000 14.168 36.5851 6.52049 30.1399 15.995 10.8272 8.11292 9.52744 10.0432 TIMING: 48674000 CPU: 65384.7, 0.00843235/step Wall: 65384.7, 0.00843235/step, 3.10591 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48674000 1834.6727 10409.3542 6868.1628 90.1533 -67780.6896 -611.7884 0.0000 0.0000 21807.2862 -27382.8487 308.1698 -49190.1350 -27216.2655 309.4481 238.6881 268.1100 311850.1100 14.1460 13.4021 PRESSURE: 48674500 25.252 -128.047 45.8685 -128.047 5.46844 147.008 45.8685 147.008 204.85 GPRESSURE: 48674500 3.37684 152.734 -64.6697 -79.4656 -10.2474 63.148 -271.203 133.357 197.015 PRESSAVG: 48674500 35.1374 60.2298 18.8871 60.2298 34.5889 -26.2033 18.8871 -26.2033 5.64294 GPRESSAVG: 48674500 34.9417 61.8728 20.3543 61.7512 32.9996 -26.1705 17.9475 -25.2515 6.13519 TIMING: 48674500 CPU: 65388.8, 0.00837298/step Wall: 65388.8, 0.00837298/step, 3.08289 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48674500 1891.3335 10277.0560 6854.6101 72.8546 -68079.4706 -526.0752 0.0000 0.0000 22201.2659 -27308.4256 313.7373 -49509.6915 -27131.9841 310.1938 78.5236 63.3816 311501.1543 25.1231 24.6922 WRITING COORDINATES TO DCD FILE AT STEP 48675000 WRITING COORDINATES TO RESTART FILE AT STEP 48675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48675000 -350.209 54.0724 -171.121 54.0724 406.999 181.403 -171.121 181.403 677.267 GPRESSURE: 48675000 -264.168 -118.999 -170.14 50.5419 342.493 146.324 -34.5708 121.476 706.678 PRESSAVG: 48675000 42.4972 -8.88241 21.2215 -8.88241 36.3565 55.3138 21.2215 55.3138 -10.5969 GPRESSAVG: 48675000 41.1116 -8.99194 20.8243 -8.0555 37.1866 54.2621 21.8857 53.1256 -9.95138 TIMING: 48675000 CPU: 65393.1, 0.00849301/step Wall: 65393.1, 0.00849301/step, 3.1259 hours remaining, 3852.460938 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: 48675000 1877.4962 10410.5183 6879.8992 89.0957 -68091.2937 -545.5587 0.0000 0.0000 22075.5030 -27304.3401 311.9601 -49379.8430 -27126.9829 310.4966 244.6855 261.6675 309467.5833 22.7522 22.7823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48675000 PRESSURE: 48675500 70.0503 -264.276 -80.9043 -264.276 -716.084 -65.6968 -80.9043 -65.6968 238.884 GPRESSURE: 48675500 0.673886 -234.673 -200.981 -201.437 -559.613 56.14 -67.7057 -224.493 286.783 PRESSAVG: 48675500 5.79315 -15.5433 38.4283 -15.5433 -30.3659 -4.65911 38.4283 -4.6591 -13.8662 GPRESSAVG: 48675500 7.16036 -17.6439 40.2802 -16.4633 -30.483 -2.88673 34.7493 -3.78718 -13.516 TIMING: 48675500 CPU: 65397.3, 0.00842177/step Wall: 65397.3, 0.00842177/step, 3.09851 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48675500 1934.2060 10384.5772 6895.3925 79.9573 -67830.7400 -551.7923 0.0000 0.0000 22016.5516 -27071.8477 311.1270 -49088.3994 -26899.0011 310.9867 -135.7167 -90.7189 312383.8319 -12.8130 -12.2796 LDB: ============= START OF LOAD BALANCING ============== 65399.5 LDB: ============== END OF LOAD BALANCING =============== 65399.5 LDB: =============== DONE WITH MIGRATION ================ 65399.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65399.9 LDB: Largest compute 952 load 0.040572 is 13.7% of average load 0.296129 LDB: Average compute 0.010203 is 3.4% of average load 0.296129 LDB: TIME 65399.9 LOAD: AVG 0.296129 MAX 0.328697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65399.9 LOAD: AVG 0.296129 MAX 0.328697 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65399.9 LOAD: AVG 0.296129 MAX 0.311881 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65399.9 LDB: =============== DONE WITH MIGRATION ================ 65399.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48676000 -227.572 -90.6071 -178.332 -90.6071 -314.975 -59.6433 -178.332 -59.6433 -99.7206 GPRESSURE: 48676000 -279.963 -274.317 -41.9447 88.4361 -189.788 72.4365 -198.753 132.034 -77.9577 PRESSAVG: 48676000 37.2879 -5.73256 33.5647 -5.73256 48.3645 10.2296 33.5647 10.2296 9.42703 GPRESSAVG: 48676000 37.2626 -7.28581 32.9734 -4.85017 45.9669 7.29991 36.8209 11.213 9.8209 TIMING: 48676000 CPU: 65401.5, 0.00844362/step Wall: 65401.5, 0.00844362/step, 3.10538 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48676000 1895.6974 10402.5165 6870.4577 89.1509 -67582.9560 -778.7062 0.0000 0.0000 22077.7863 -27026.0534 311.9923 -49103.8397 -26851.5811 312.4919 -214.0891 -182.5698 310745.9093 31.6932 31.0168 PRESSURE: 48676500 -320.086 153.122 536.662 153.122 -138.781 -43.5742 536.662 -43.5742 102.176 GPRESSURE: 48676500 -381.262 5.24926 679.47 121.641 -159.365 0.219661 354.544 28.428 183.556 PRESSAVG: 48676500 -21.09 -8.57714 18.8597 -8.57714 1.10737 -27.3127 18.8597 -27.3127 5.67767 GPRESSAVG: 48676500 -21.4854 -9.58976 19.471 -7.46657 0.694352 -27.0601 15.678 -29.1007 4.92155 TIMING: 48676500 CPU: 65405.7, 0.00840056/step Wall: 65405.7, 0.00840056/step, 3.08837 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48676500 1902.7667 10316.2130 6892.4909 75.6502 -67782.9173 -621.4233 0.0000 0.0000 22028.3377 -27188.8821 311.2936 -49217.2199 -27020.0779 310.5276 -118.8969 -119.0236 311258.4384 -4.7683 -5.2898 PRESSURE: 48677000 378.189 321.676 -298.806 321.676 -119.206 -11.9155 -298.806 -11.9155 -83.6437 GPRESSURE: 48677000 305.863 278.52 -141.701 341.72 79.1843 12.432 -270.07 -84.8302 -68.5017 PRESSAVG: 48677000 43.1663 19.3766 -85.56 19.3766 -49.7462 -48.9437 -85.56 -48.9437 -30.0668 GPRESSAVG: 48677000 44.6619 18.8945 -88.1713 20.5542 -51.199 -48.9096 -82.6123 -50.9257 -29.7354 TIMING: 48677000 CPU: 65409.9, 0.00836715/step Wall: 65409.9, 0.00836715/step, 3.07493 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48677000 1909.0600 10468.4891 6867.2315 92.2590 -67863.1775 -421.6480 0.0000 0.0000 21920.7541 -27027.0318 309.7732 -48947.7859 -26853.5758 311.8027 58.4465 105.5153 311398.5217 -12.2156 -12.0908 LDB: ============= START OF LOAD BALANCING ============== 65413 LDB: ============== END OF LOAD BALANCING =============== 65413 LDB: =============== DONE WITH MIGRATION ================ 65413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65413.3 LDB: Largest compute 952 load 0.041269 is 13.9% of average load 0.296278 LDB: Average compute 0.010156 is 3.4% of average load 0.296278 LDB: TIME 65413.3 LOAD: AVG 0.296278 MAX 0.318856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65413.3 LOAD: AVG 0.296278 MAX 0.318856 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65413.3 LOAD: AVG 0.296278 MAX 0.312175 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65413.3 LDB: =============== DONE WITH MIGRATION ================ 65413.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48677500 57.1011 220.244 -17.8122 220.244 124.987 -197.602 -17.8122 -197.602 -366.061 GPRESSURE: 48677500 -39.607 344.353 86.6656 187.242 269.222 -236.655 43.1082 -300.513 -278.696 PRESSAVG: 48677500 -10.6053 13.9137 7.03352 13.9137 -51.4891 -10.5509 7.03352 -10.5509 5.17779 GPRESSAVG: 48677500 -11.4918 13.9961 7.90484 12.0859 -51.5589 -12.1038 5.01247 -11.5495 7.07316 TIMING: 48677500 CPU: 65414.1, 0.00837247/step Wall: 65414.1, 0.00837247/step, 3.07572 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48677500 1834.3553 10174.1213 6839.3262 82.2102 -67666.5389 -653.5702 0.0000 0.0000 22118.2266 -27271.8694 312.5638 -49390.0960 -27091.6329 310.8342 -61.3243 -16.3605 311182.5376 -18.9722 -18.6592 PRESSURE: 48678000 67.2643 -9.24549 267.272 -9.24549 306.024 -89.8061 267.272 -89.8061 109.047 GPRESSURE: 48678000 173.606 -79.6918 150.715 -58.7136 216.884 210.324 24.6438 -25.3578 154.111 PRESSAVG: 48678000 -0.759947 -24.0721 26.9342 -24.0721 -1.53758 -63.8291 26.9342 -63.8291 -7.17869 GPRESSAVG: 48678000 1.06458 -23.906 26.343 -24.0301 -0.514419 -61.8581 27.1929 -61.523 -8.67022 TIMING: 48678000 CPU: 65418.3, 0.00839594/step Wall: 65418.3, 0.00839594/step, 3.08317 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48678000 1858.6916 10288.1987 6886.8337 96.3563 -68045.2641 -469.4634 0.0000 0.0000 22043.7595 -27340.8877 311.5115 -49384.6472 -27175.0965 310.5642 160.7786 181.5337 310712.0735 -3.1587 -2.7067 PRESSURE: 48678500 -218.345 -431.489 -326.141 -431.489 -237.803 366.81 -326.141 366.81 508.536 GPRESSURE: 48678500 -45.953 -392.164 -245.816 -421.307 -215.09 217.545 -176.052 170.234 389.918 PRESSAVG: 48678500 -68.648 1.54656 -15.9441 1.54656 128.34 9.24146 -15.9441 9.24146 -3.64505 GPRESSAVG: 48678500 -68.0038 0.211446 -14.8409 2.14206 128.975 6.65009 -14.5155 10.9615 -4.45022 TIMING: 48678500 CPU: 65422.5, 0.00844425/step Wall: 65422.5, 0.00844425/step, 3.09974 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48678500 1855.1945 10275.9467 6823.0975 78.1057 -67531.0220 -752.5026 0.0000 0.0000 22011.3012 -27239.8791 311.0528 -49251.1803 -27070.9412 309.7292 17.4628 42.9586 310279.9702 18.6823 18.8402 LDB: ============= START OF LOAD BALANCING ============== 65426.4 LDB: ============== END OF LOAD BALANCING =============== 65426.4 LDB: =============== DONE WITH MIGRATION ================ 65426.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65426.8 LDB: Largest compute 754 load 0.039637 is 13.4% of average load 0.296819 LDB: Average compute 0.010236 is 3.4% of average load 0.296819 LDB: TIME 65426.8 LOAD: AVG 0.296819 MAX 0.320706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65426.8 LOAD: AVG 0.296819 MAX 0.320706 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65426.8 LOAD: AVG 0.296819 MAX 0.313091 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65426.8 LDB: =============== DONE WITH MIGRATION ================ 65426.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48679000 44.6896 -172.983 100.253 -172.983 146.214 211.861 100.253 211.861 -188.483 GPRESSURE: 48679000 22.7306 -290.752 219.85 69.098 124.767 165.007 208.601 272.121 -92.4184 PRESSAVG: 48679000 -32.5304 -41.6449 48.1776 -41.6449 65.1074 11.8438 48.1776 11.8438 -10.0243 GPRESSAVG: 48679000 -31.5705 -42.5712 48.1831 -42.9813 62.4954 13.4259 48.6971 11.1886 -8.9876 TIMING: 48679000 CPU: 65426.7, 0.00842545/step Wall: 65426.7, 0.00842545/step, 3.09167 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48679000 1856.7835 10271.3687 6878.8887 82.9490 -67825.0863 -597.8036 0.0000 0.0000 21841.6505 -27491.2494 308.6554 -49332.8999 -27323.5588 310.3074 0.8069 18.3598 310522.0023 7.5176 7.3124 PRESSURE: 48679500 -201.214 -131.715 367.275 -131.715 -198.187 336.912 367.275 336.912 -191.191 GPRESSURE: 48679500 -69.4682 -22.8485 488.207 -104.034 -332.943 254.056 263.958 395.451 -106.921 PRESSAVG: 48679500 -49.8796 -14.9808 -43.2639 -14.9808 25.1557 18.2463 -43.2639 18.2463 9.67588 GPRESSAVG: 48679500 -49.5276 -14.9367 -42.9509 -14.6816 22.9401 19.5284 -42.6878 18.2553 9.13533 TIMING: 48679500 CPU: 65430.9, 0.00840211/step Wall: 65430.9, 0.00840211/step, 3.08194 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48679500 1858.9994 10159.8071 6850.5767 75.4596 -67893.5747 -591.8594 0.0000 0.0000 21970.5161 -27570.0752 310.4765 -49540.5913 -27396.9727 308.9465 -196.8642 -169.7772 310066.2247 -5.0160 -5.8174 WRITING COORDINATES TO DCD FILE AT STEP 48680000 WRITING COORDINATES TO RESTART FILE AT STEP 48680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48680000 262.551 -244.931 20.9435 -244.931 -430.624 40.0836 20.9435 40.0836 -15.946 GPRESSURE: 48680000 357.563 -128.918 61.2255 -215.8 -294.245 -131.686 69.8595 48.0664 -179.356 PRESSAVG: 48680000 18.4265 -25.3051 71.1136 -25.3051 28.0696 66.8223 71.1136 66.8223 7.28171 GPRESSAVG: 48680000 18.5919 -25.6371 68.5743 -26.6716 29.5216 66.7598 71.8779 67.0538 5.17356 TIMING: 48680000 CPU: 65435.2, 0.00852562/step Wall: 65435.2, 0.00852562/step, 3.12606 hours remaining, 3852.460938 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: 48680000 1825.7064 10375.8878 6924.3245 86.2922 -67722.1077 -588.0710 0.0000 0.0000 21939.3271 -27158.6406 310.0357 -49097.9677 -26988.1440 310.0516 -61.3398 -38.6793 311851.8911 17.9259 17.7624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48680000 LDB: ============= START OF LOAD BALANCING ============== 65440 LDB: ============== END OF LOAD BALANCING =============== 65440 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65440 LDB: ============= START OF LOAD BALANCING ============== 65440.4 LDB: Largest compute 1092 load 0.039085 is 13.1% of average load 0.297439 LDB: Average compute 0.010253 is 3.4% of average load 0.297439 LDB: TIME 65440.4 LOAD: AVG 0.297439 MAX 0.326184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65440.4 LOAD: AVG 0.297439 MAX 0.326184 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65440.4 LOAD: AVG 0.297439 MAX 0.313445 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65440.4 LDB: =============== DONE WITH MIGRATION ================ 65440.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48680500 147.485 -173.64 -106.493 -173.64 236.183 432.647 -106.493 432.647 424.127 GPRESSURE: 48680500 308.379 -496.633 14.2522 -122.997 111.704 238.879 -206.56 528.789 467.705 PRESSAVG: 48680500 -38.2828 -72.1572 37.2267 -72.1572 10.0817 64.7403 37.2267 64.7403 22.613 GPRESSAVG: 48680500 -37.5972 -70.9548 39.1337 -72.1641 9.79942 64.5649 35.6189 63.7241 23.2946 TIMING: 48680500 CPU: 65439.5, 0.00859779/step Wall: 65439.5, 0.00859779/step, 3.15133 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48680500 1891.8182 10414.5332 6860.4318 99.2335 -67988.5065 -353.1397 0.0000 0.0000 21920.1814 -27155.4481 309.7652 -49075.6295 -26985.8880 310.4978 269.2651 295.9293 311503.7952 -1.8627 -1.5011 PRESSURE: 48681000 321.549 -307.15 -66.7752 -307.15 839.983 -89.8393 -66.7752 -89.8393 315.78 GPRESSURE: 48681000 289.366 -386.824 -114.239 -420.226 814.279 8.89926 -63.0758 -112.504 454.551 PRESSAVG: 48681000 -12.0335 -127.115 -13.9268 -127.115 66.4912 10.0583 -13.9268 10.0583 -36.1456 GPRESSAVG: 48681000 -12.771 -124.744 -16.2143 -125.588 65.5203 10.3952 -15.9727 10.4796 -36.6809 TIMING: 48681000 CPU: 65443.7, 0.00836436/step Wall: 65443.7, 0.00836436/step, 3.06461 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48681000 1796.0591 10187.1377 6863.5106 86.7890 -67741.6176 -511.7613 0.0000 0.0000 22021.9245 -27297.9579 311.2029 -49319.8824 -27120.1081 310.4850 492.4375 519.3988 311113.3166 6.1040 5.3561 PRESSURE: 48681500 -87.8492 -367.169 -246.463 -367.169 -331.48 70.9158 -246.463 70.9158 -73.4402 GPRESSURE: 48681500 -201.155 -372.894 -250.202 -549.455 -291.407 145.794 -156.464 67.4149 40.9789 PRESSAVG: 48681500 -1.02219 -80.792 33.0546 -80.792 38.3997 -3.90662 33.0546 -3.90662 22.1811 GPRESSAVG: 48681500 0.610111 -80.3538 34.5728 -81.4606 38.8888 -4.85016 34.1719 -5.4942 20.9075 TIMING: 48681500 CPU: 65447.9, 0.00839959/step Wall: 65447.9, 0.00839959/step, 3.07635 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48681500 1891.7761 10287.6959 6830.6720 72.1067 -67697.6601 -670.9239 0.0000 0.0000 21964.1407 -27322.1926 310.3864 -49286.3332 -27154.2995 310.0544 -164.2565 -150.5277 310365.1232 19.8529 20.1355 LDB: ============= START OF LOAD BALANCING ============== 65453.5 LDB: ============== END OF LOAD BALANCING =============== 65453.5 LDB: =============== DONE WITH MIGRATION ================ 65453.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65453.8 LDB: Largest compute 2937 load 0.040222 is 13.5% of average load 0.298190 LDB: Average compute 0.010264 is 3.4% of average load 0.298190 LDB: TIME 65453.8 LOAD: AVG 0.29819 MAX 0.319708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65453.8 LOAD: AVG 0.29819 MAX 0.319708 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65453.8 LOAD: AVG 0.29819 MAX 0.314107 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65453.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65453.8 PRESSURE: 48682000 -452.884 -247.023 235.842 -247.023 17.0713 154.737 235.842 154.737 -42.9497 GPRESSURE: 48682000 -283.805 -175.991 148.982 -275.215 41.9167 206.726 -16.8449 11.946 -134.975 PRESSAVG: 48682000 5.9908 -41.2642 14.8409 -41.2642 -24.3353 -0.740693 14.8409 -0.740693 16.5024 GPRESSAVG: 48682000 6.77343 -44.0599 16.1547 -40.412 -21.6973 -0.33638 14.8285 0.993364 16.4097 TIMING: 48682000 CPU: 65452.1, 0.00842595/step Wall: 65452.1, 0.00842594/step, 3.08483 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48682000 1896.0278 10228.1934 6824.2706 82.9418 -68108.9763 -452.0931 0.0000 0.0000 21874.6509 -27654.9848 309.1217 -49529.6357 -27477.6405 309.0174 -159.5876 -125.6209 308735.5118 -0.6140 0.4953 PRESSURE: 48682500 -330.783 210.31 111.775 210.31 -49.6695 -160.668 111.775 -160.668 -328.853 GPRESSURE: 48682500 -361.662 15.7874 62.8336 312.532 -38.8127 -255.74 49.3485 -370.328 -189.949 PRESSAVG: 48682500 68.2273 -57.6136 2.87818 -57.6136 -57.5492 3.00786 2.87818 3.00786 21.099 GPRESSAVG: 48682500 69.0182 -59.994 2.04053 -56.5204 -59.7204 4.50464 5.37187 4.98463 22.8416 TIMING: 48682500 CPU: 65456.3, 0.00846077/step Wall: 65456.3, 0.00846077/step, 3.09641 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48682500 1883.4735 10433.5402 6916.2400 94.8972 -67710.8001 -831.7152 0.0000 0.0000 21911.4714 -27302.8930 309.6421 -49214.3644 -27136.6476 309.7451 -236.4351 -196.8077 310290.0071 10.5924 10.7131 PRESSURE: 48683000 137.66 -147.261 -147.703 -147.261 224.003 -155.334 -147.703 -155.334 416.887 GPRESSURE: 48683000 281.66 -147.157 21.1015 241.539 145.642 -191.411 42.7847 -159.203 431.481 PRESSAVG: 48683000 68.3072 -67.4469 -11.6423 -67.4469 -51.4406 -37.6544 -11.6423 -37.6544 16.4405 GPRESSAVG: 48683000 68.7728 -64.0184 -12.3601 -68.6004 -50.7693 -37.7498 -12.7051 -40.566 18.1796 TIMING: 48683000 CPU: 65460.5, 0.00842214/step Wall: 65460.5, 0.00842214/step, 3.0811 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48683000 1860.6858 10422.2139 6882.2703 78.7113 -67906.6743 -453.5127 0.0000 0.0000 21954.2450 -27162.0607 310.2465 -49116.3057 -26985.0676 310.1649 259.5166 286.2610 311214.3227 11.1024 12.0611 PRESSURE: 48683500 -234.932 80.7282 -18.5053 80.7282 -334.152 1.44174 -18.5053 1.44174 -389.077 GPRESSURE: 48683500 -263.994 112.221 242.178 -8.84829 -337.079 -33.572 -300.15 140.681 -293.025 PRESSAVG: 48683500 -3.88277 -91.2888 26.5712 -91.2888 5.00369 0.5356 26.5712 0.5356 12.8461 GPRESSAVG: 48683500 -3.37183 -91.1264 27.398 -91.506 5.09086 -0.915079 25.2889 2.15558 10.8466 TIMING: 48683500 CPU: 65464.7, 0.00839797/step Wall: 65464.7, 0.00839797/step, 3.07109 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48683500 1928.4139 10412.5039 6861.9196 91.2886 -67781.5521 -536.3036 0.0000 0.0000 22014.2658 -27009.4640 311.0947 -49023.7298 -26840.6120 311.2933 -319.3867 -298.0327 310700.0894 4.6557 4.1885 LDB: ============= START OF LOAD BALANCING ============== 65467 LDB: ============== END OF LOAD BALANCING =============== 65467 LDB: =============== DONE WITH MIGRATION ================ 65467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65467.3 LDB: Largest compute 2959 load 0.038429 is 12.9% of average load 0.298480 LDB: Average compute 0.010221 is 3.4% of average load 0.298480 LDB: TIME 65467.3 LOAD: AVG 0.29848 MAX 0.325216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65467.3 LOAD: AVG 0.29848 MAX 0.325216 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65467.3 LOAD: AVG 0.29848 MAX 0.314765 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65467.3 LDB: =============== DONE WITH MIGRATION ================ 65467.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48684000 57.8123 57.8373 -237.927 57.8373 -269.545 223.685 -237.927 223.685 -335.769 GPRESSURE: 48684000 -171.604 -47.4383 -53.2615 54.056 -19.6138 202.474 -217.683 165.838 -304.648 PRESSAVG: 48684000 4.68119 -40.6459 9.75786 -40.6459 -11.1882 11.8684 9.75786 11.8684 4.76442 GPRESSAVG: 48684000 6.09078 -40.2478 9.78121 -41.4761 -9.43473 12.7851 9.93651 14.0926 5.63012 TIMING: 48684000 CPU: 65468.9, 0.00844234/step Wall: 65468.9, 0.00844234/step, 3.08614 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48684000 1887.2094 10280.8718 6899.8077 83.2960 -67806.8152 -552.5112 0.0000 0.0000 21739.2391 -27468.9025 307.2082 -49208.1416 -27291.5119 310.1960 -182.5006 -165.2886 311596.7749 -0.5808 0.7621 PRESSURE: 48684500 -291.38 -209.733 -168.507 -209.733 -341.539 -352.13 -168.507 -352.13 -261.92 GPRESSURE: 48684500 -288.321 -51.4466 -165.149 -99.3738 -302.931 -351.983 -324.874 -399.819 -266.911 PRESSAVG: 48684500 -18.4837 -24.0196 -3.25663 -24.0196 33.6887 -55.7108 -3.25663 -55.7108 -12.1355 GPRESSAVG: 48684500 -20.245 -23.8425 -1.5728 -22.062 32.9448 -55.9566 -4.0359 -54.5286 -11.7913 TIMING: 48684500 CPU: 65473.1, 0.00840163/step Wall: 65473.1, 0.00840163/step, 3.07009 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48684500 1837.8128 10368.8593 6881.0905 80.9837 -67697.5710 -675.0067 0.0000 0.0000 22026.4296 -27177.4018 311.2666 -49203.8313 -26996.0792 310.4199 -298.2796 -286.0544 309966.6541 1.0232 0.3028 WRITING COORDINATES TO DCD FILE AT STEP 48685000 WRITING COORDINATES TO RESTART FILE AT STEP 48685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48685000 85.6373 -102.548 -192.857 -102.548 -50.2086 -87.9595 -192.857 -87.9595 178.651 GPRESSURE: 48685000 -7.73531 -42.1893 -118.92 -177.59 96.5044 28.0118 -357.623 -139.805 197.142 PRESSAVG: 48685000 -16.1028 -42.1593 -3.08087 -42.1593 24.2565 -64.6275 -3.08087 -64.6275 40.757 GPRESSAVG: 48685000 -14.1078 -40.8543 -4.95717 -41.6276 24.7782 -63.2652 -3.8372 -66.0329 40.9739 TIMING: 48685000 CPU: 65477.4, 0.00849599/step Wall: 65477.4, 0.00849599/step, 3.10339 hours remaining, 3852.460938 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: 48685000 1871.4860 10431.5149 6864.8201 77.4943 -67955.2553 -585.7688 0.0000 0.0000 21884.9737 -27410.7352 309.2676 -49295.7089 -27236.0247 309.9210 71.3600 95.3036 309043.8190 16.3035 17.2148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48685000 LDB: ============= START OF LOAD BALANCING ============== 65480.5 LDB: ============== END OF LOAD BALANCING =============== 65480.5 LDB: =============== DONE WITH MIGRATION ================ 65480.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65480.9 LDB: Largest compute 952 load 0.037495 is 12.6% of average load 0.297178 LDB: Average compute 0.010254 is 3.5% of average load 0.297178 LDB: TIME 65480.9 LOAD: AVG 0.297178 MAX 0.321834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65480.9 LOAD: AVG 0.297178 MAX 0.321834 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65480.9 LOAD: AVG 0.297178 MAX 0.313304 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65480.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65480.9 PRESSURE: 48685500 -393.324 -54.581 145.931 -54.581 72.9805 42.6259 145.931 42.6259 -81.3142 GPRESSURE: 48685500 -334.313 -162.784 95.6174 78.9521 53.2904 41.6975 344.552 -217.603 -99.2331 PRESSAVG: 48685500 -39.4472 -133.169 -22.0528 -133.169 -1.72468 2.93432 -22.0528 2.93432 36.9885 GPRESSAVG: 48685500 -38.5589 -131.714 -20.7219 -134.093 -2.87306 3.25123 -22.5001 2.19008 37.3601 TIMING: 48685500 CPU: 65481.7, 0.00858267/step Wall: 65481.7, 0.00858267/step, 3.13387 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48685500 1917.6033 10502.5051 6823.8775 82.1450 -67529.2091 -954.2687 0.0000 0.0000 21768.6987 -27388.6481 307.6245 -49157.3468 -27210.6188 309.8858 -133.8859 -126.7519 308874.9352 -1.3944 -1.3573 PRESSURE: 48686000 -392.551 -334.121 98.5552 -334.121 343.173 182.052 98.5552 182.052 1011.78 GPRESSURE: 48686000 -334.339 -358.514 23.8038 -334.097 603.721 176.292 10.3378 -68.8115 734.664 PRESSAVG: 48686000 -21.6983 -26.6588 -24.5758 -26.6588 5.77327 -7.51726 -24.5758 -7.51726 -11.1668 GPRESSAVG: 48686000 -22.6735 -26.0525 -23.7192 -27.3445 6.9474 -7.11832 -23.3098 -6.6308 -11.0861 TIMING: 48686000 CPU: 65485.9, 0.00844884/step Wall: 65485.9, 0.00844884/step, 3.08383 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48686000 1898.2162 10467.1309 6860.3042 89.4886 -67983.0727 -597.0005 0.0000 0.0000 22163.1229 -27101.8105 313.1983 -49264.9334 -26927.2486 311.5542 320.8007 334.6819 310096.8323 -9.0306 -8.9374 PRESSURE: 48686500 -239.124 136.945 141.25 136.945 298.284 39.8335 141.25 39.8335 -406.749 GPRESSURE: 48686500 -154.272 280.214 300.037 15.6675 270.392 18.5036 203.157 -66.8478 -355.973 PRESSAVG: 48686500 -13.4423 -25.7194 -73.6931 -25.7194 9.26423 24.894 -73.6931 24.894 12.666 GPRESSAVG: 48686500 -11.6966 -25.3595 -73.3181 -26.4694 11.6566 25.7518 -74.0015 22.9496 11.632 TIMING: 48686500 CPU: 65490.1, 0.00844491/step Wall: 65490.1, 0.00844491/step, 3.08122 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48686500 1881.7491 10390.1050 6864.2291 77.0627 -67640.7817 -590.3611 0.0000 0.0000 21941.2369 -27076.7600 310.0627 -49017.9970 -26914.9989 311.3073 -115.8628 -79.9510 309559.2249 2.8293 3.8640 LDB: ============= START OF LOAD BALANCING ============== 65494.1 LDB: ============== END OF LOAD BALANCING =============== 65494.1 LDB: =============== DONE WITH MIGRATION ================ 65494.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65494.4 LDB: Largest compute 952 load 0.039378 is 13.2% of average load 0.297805 LDB: Average compute 0.010220 is 3.4% of average load 0.297805 LDB: TIME 65494.4 LOAD: AVG 0.297805 MAX 0.316962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65494.4 LOAD: AVG 0.297805 MAX 0.316962 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65494.4 LOAD: AVG 0.297805 MAX 0.314132 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65494.4 LDB: =============== DONE WITH MIGRATION ================ 65494.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48687000 824.452 -143.375 -455.304 -143.375 257.677 -279.182 -455.304 -279.182 210.444 GPRESSURE: 48687000 908.733 -169.709 -408.119 -181.118 163.22 -354.029 -209.125 -198.598 242.198 PRESSAVG: 48687000 -13.1262 -82.7016 -40.9433 -82.7016 79.3731 -32.767 -40.9433 -32.767 25.0475 GPRESSAVG: 48687000 -14.0281 -83.1054 -40.5055 -79.9425 81.641 -34.607 -44.2233 -32.6372 24.1143 TIMING: 48687000 CPU: 65494.3, 0.00842168/step Wall: 65494.3, 0.00842168/step, 3.07157 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48687000 1818.0710 10416.2978 6836.2481 82.2829 -67653.3839 -658.2555 0.0000 0.0000 21821.8740 -27336.8656 308.3759 -49158.7396 -27173.9323 311.3305 430.8578 438.0504 310592.6740 30.4315 30.5757 PRESSURE: 48687500 186.047 73.8631 -60.6267 73.8631 347.512 -415.664 -60.6267 -415.664 0.722888 GPRESSURE: 48687500 194.154 138.965 -250.006 110.722 276.776 -275.01 330.255 -446.415 123.065 PRESSAVG: 48687500 -78.9658 -64.094 -58.4809 -64.094 -20.4731 6.37768 -58.4809 6.37768 27.2302 GPRESSAVG: 48687500 -79.708 -63.9743 -60.1049 -63.5922 -23.4801 8.57944 -55.4759 5.17778 29.3075 TIMING: 48687500 CPU: 65498.6, 0.00841146/step Wall: 65498.6, 0.00841146/step, 3.06668 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48687500 1765.4206 10504.1608 6843.0995 93.9019 -68012.9824 -594.3039 0.0000 0.0000 22096.4029 -27304.3007 312.2554 -49400.7036 -27130.0724 310.5812 178.0938 197.9982 310436.3538 -24.0696 -24.6269 PRESSURE: 48688000 -423.457 206.729 147.854 206.729 -806.448 -211.854 147.854 -211.854 -77.125 GPRESSURE: 48688000 -429.545 234.23 241.302 87.432 -655.919 -16.5495 368.443 -262.675 -165.036 PRESSAVG: 48688000 -73.8442 -59.8993 -41.1653 -59.8993 61.0835 -17.6837 -41.1653 -17.6837 12.7062 GPRESSAVG: 48688000 -75.1493 -61.1024 -39.3237 -61.7411 61.9974 -19.486 -42.1584 -16.4406 11.8118 TIMING: 48688000 CPU: 65502.8, 0.00840802/step Wall: 65502.8, 0.00840802/step, 3.06426 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48688000 1835.5225 10482.6856 6869.7617 83.5266 -67904.0172 -665.8578 0.0000 0.0000 22027.5818 -27270.7969 311.2829 -49298.3786 -27100.1948 310.5610 -435.6770 -416.8336 310453.9352 -0.0182 -0.4467 LDB: ============= START OF LOAD BALANCING ============== 65507.5 LDB: ============== END OF LOAD BALANCING =============== 65507.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65507.5 LDB: ============= START OF LOAD BALANCING ============== 65507.8 LDB: Largest compute 952 load 0.038345 is 12.9% of average load 0.297006 LDB: Average compute 0.010179 is 3.4% of average load 0.297006 LDB: TIME 65507.8 LOAD: AVG 0.297006 MAX 0.319407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65507.8 LOAD: AVG 0.297006 MAX 0.319407 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65507.8 LOAD: AVG 0.297006 MAX 0.312479 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65507.8 LDB: =============== DONE WITH MIGRATION ================ 65507.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48688500 -297.614 250.777 -76.7184 250.777 177.969 56.5871 -76.7184 56.5871 4.69675 GPRESSURE: 48688500 -296.229 -37.1787 58.1542 175.371 152.452 114.625 -50.8803 204.75 52.3864 PRESSAVG: 48688500 -140.209 25.2973 -70.1298 25.2973 62.2043 -21.4209 -70.1298 -21.4209 9.70044 GPRESSAVG: 48688500 -141.552 24.0524 -70.8252 27.3696 61.7756 -23.4443 -71.2133 -22.1477 11.2585 TIMING: 48688500 CPU: 65506.9, 0.00838082/step Wall: 65506.9, 0.00838082/step, 3.05318 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48688500 1865.4955 10332.7396 6819.8004 86.3151 -67745.0866 -698.6661 0.0000 0.0000 22112.3525 -27227.0496 312.4808 -49339.4021 -27042.6458 311.0233 -38.3160 -30.4634 310689.5819 -22.7679 -22.8393 PRESSURE: 48689000 676.792 3.59163 30.2973 3.59163 -97.9411 -165.681 30.2973 -165.681 -893.12 GPRESSURE: 48689000 606.093 34.7147 183.441 6.11617 -36.4134 -136.187 -52.7168 -265.244 -946.409 PRESSAVG: 48689000 -71.9784 13.1685 -42.1693 13.1685 80.238 -30.2591 -42.1693 -30.2591 26.3495 GPRESSAVG: 48689000 -72.3076 15.5893 -39.6695 13.4597 80.2461 -29.9254 -41.7892 -31.6406 24.2069 TIMING: 48689000 CPU: 65511.1, 0.00838685/step Wall: 65511.1, 0.00838685/step, 3.05421 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48689000 1880.4959 10474.7943 6858.8583 88.3993 -67855.8381 -674.0252 0.0000 0.0000 22005.5141 -27221.8014 310.9710 -49227.3154 -27046.8931 311.6725 -104.7565 -125.5765 311384.6306 11.5364 10.7151 PRESSURE: 48689500 -1034.71 85.4563 -47.5198 85.4563 119.264 347.579 -47.5198 347.579 -468.491 GPRESSURE: 48689500 -885.508 -20.757 -101.094 22.592 111.653 373.915 154.474 81.7866 -493.824 PRESSAVG: 48689500 -85.4472 -12.1336 21.2302 -12.1336 76.1644 -58.8822 21.2302 -58.8822 -8.52856 GPRESSAVG: 48689500 -87.5675 -12.7175 20.821 -14.9229 76.0869 -59.2963 22.481 -58.2026 -8.51979 TIMING: 48689500 CPU: 65515.3, 0.00842116/step Wall: 65515.3, 0.00842116/step, 3.06554 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48689500 1829.0807 10452.3941 6883.9830 79.8606 -67689.4528 -658.6220 0.0000 0.0000 21906.9294 -27195.8269 309.5779 -49102.7564 -27017.9414 310.8395 -461.3128 -422.5596 311330.5722 -5.9371 -6.6668 LDB: ============= START OF LOAD BALANCING ============== 65521 LDB: ============== END OF LOAD BALANCING =============== 65521 LDB: =============== DONE WITH MIGRATION ================ 65521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65521.3 LDB: Largest compute 2879 load 0.037375 is 12.6% of average load 0.297290 LDB: Average compute 0.010221 is 3.4% of average load 0.297290 LDB: TIME 65521.3 LOAD: AVG 0.29729 MAX 0.32057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65521.3 LOAD: AVG 0.29729 MAX 0.32057 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65521.3 LOAD: AVG 0.29729 MAX 0.313455 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65521.3 LDB: =============== DONE WITH MIGRATION ================ 65521.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48690000 WRITING COORDINATES TO RESTART FILE AT STEP 48690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48690000 -347.845 123.959 -284.495 123.959 -183.513 -119.829 -284.495 -119.829 -1018.19 GPRESSURE: 48690000 -373.824 136.071 -159.759 -37.467 -256.065 -22.8372 -276.496 94.5906 -849.998 PRESSAVG: 48690000 -56.9343 -16.07 -53.8992 -16.07 56.6661 -47.9892 -53.8992 -47.9892 -13.2373 GPRESSAVG: 48690000 -53.9132 -19.8975 -54.7962 -16.5142 57.7717 -47.0408 -53.7092 -48.6104 -13.3966 TIMING: 48690000 CPU: 65519.6, 0.00848272/step Wall: 65519.6, 0.00848272/step, 3.08677 hours remaining, 3852.460938 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: 48690000 1891.8211 10314.5992 6864.6537 77.8346 -68076.9965 -544.9559 0.0000 0.0000 22034.1202 -27438.9235 311.3753 -49473.0438 -27274.5464 310.4176 -516.5171 -493.2958 310026.4919 -4.5018 -3.1794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48690000 PRESSURE: 48690500 -600.365 -138.676 246.677 -138.676 -233.28 100.351 246.677 100.351 -379.305 GPRESSURE: 48690500 -704.076 -37.7764 279.966 43.7136 -242.455 74.2484 295.932 -11.1921 -303.77 PRESSAVG: 48690500 -51.2994 47.0467 -2.86499 47.0467 32.5384 -37.3001 -2.86499 -37.3001 14.9288 GPRESSAVG: 48690500 -51.4898 48.1981 -3.13852 46.6955 32.0528 -36.4676 -3.27293 -36.4829 15.4202 TIMING: 48690500 CPU: 65523.8, 0.00840011/step Wall: 65523.8, 0.00840011/step, 3.05554 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48690500 1908.7942 10270.2809 6844.9279 84.1942 -67862.1269 -594.0862 0.0000 0.0000 21849.4830 -27498.5330 308.7661 -49348.0160 -27325.5515 309.8165 -404.3167 -416.7668 310386.0318 -1.2774 -1.3389 PRESSURE: 48691000 -278.729 81.8142 291.458 81.8142 -154.288 61.1686 291.458 61.1686 253.468 GPRESSURE: 48691000 -40.9787 5.60378 203.38 -54.0292 -147.429 9.97314 317.937 -10.3466 54.0202 PRESSAVG: 48691000 22.6221 23.4559 -35.0115 23.4559 53.15 -2.70016 -35.0115 -2.70016 32.9763 GPRESSAVG: 48691000 22.5402 23.4239 -35.7475 25.0117 53.5684 -2.74721 -36.3599 -6.22281 32.113 TIMING: 48691000 CPU: 65528, 0.00843657/step Wall: 65528, 0.00843657/step, 3.06763 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48691000 1860.4972 10331.5297 6855.5461 80.0548 -67751.4654 -593.0210 0.0000 0.0000 22073.0195 -27143.8391 311.9250 -49216.8586 -26962.2968 310.1534 -59.8495 -44.7958 310629.1733 36.2495 36.0738 PRESSURE: 48691500 57.1431 -113.601 208.724 -113.601 986.96 43.4349 208.724 43.4349 392.688 GPRESSURE: 48691500 124.019 -282.986 120.068 -109.808 917.937 -89.8017 126.8 169.1 444.223 PRESSAVG: 48691500 -100.959 -57.8885 -36.581 -57.8885 39.4659 -4.58136 -36.581 -4.58136 -21.1205 GPRESSAVG: 48691500 -100.605 -58.3183 -37.9281 -56.2051 40.1297 -5.50729 -36.0394 -3.47247 -21.4602 TIMING: 48691500 CPU: 65532.2, 0.00845788/step Wall: 65532.2, 0.00845789/step, 3.07421 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48691500 1852.0138 10360.0980 6871.8807 86.0852 -67885.7697 -530.7594 0.0000 0.0000 22113.0612 -27133.3903 312.4908 -49246.4514 -26967.9237 311.4201 478.9307 495.3931 309290.6024 -27.5379 -27.3118 LDB: ============= START OF LOAD BALANCING ============== 65534.5 LDB: ============== END OF LOAD BALANCING =============== 65534.5 LDB: =============== DONE WITH MIGRATION ================ 65534.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65534.8 LDB: Largest compute 132 load 0.041150 is 13.8% of average load 0.298065 LDB: Average compute 0.010277 is 3.4% of average load 0.298065 LDB: TIME 65534.8 LOAD: AVG 0.298065 MAX 0.322792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65534.8 LOAD: AVG 0.298065 MAX 0.322792 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65534.8 LOAD: AVG 0.298065 MAX 0.314376 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65534.8 LDB: =============== DONE WITH MIGRATION ================ 65534.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48692000 285.521 183.096 446.015 183.096 365.562 -21.0948 446.015 -21.0948 427.332 GPRESSURE: 48692000 416.734 408.554 199.935 23.0628 517.778 -14.3532 554.996 -227.699 170.017 PRESSAVG: 48692000 -10.0887 -50.1081 73.7083 -50.1081 61.6331 -21.6684 73.7083 -21.6684 -15.1457 GPRESSAVG: 48692000 -9.24895 -48.5922 75.406 -51.5738 60.19 -22.1915 69.984 -22.8479 -15.6176 TIMING: 48692000 CPU: 65536.4, 0.00842153/step Wall: 65536.4, 0.00842153/step, 3.05982 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48692000 1851.3394 10363.8021 6841.7881 71.0115 -67808.9713 -556.4108 0.0000 0.0000 22035.9114 -27201.5296 311.4006 -49237.4410 -27030.8173 311.9145 359.4718 368.1763 308394.9974 12.1329 11.7745 PRESSURE: 48692500 -367.132 -70.0083 13.167 -70.0083 463.035 224.968 13.167 224.968 -254.994 GPRESSURE: 48692500 -106.374 -112.667 99.4926 -133.333 264.583 187.712 -61.6459 44.414 -236.425 PRESSAVG: 48692500 17.6394 -6.06676 43.9876 -6.06676 22.3006 71.6999 43.9876 71.6999 -28.7513 GPRESSAVG: 48692500 19.8679 -6.01856 45.2598 -7.80986 20.0213 70.9967 45.377 72.6285 -26.6003 TIMING: 48692500 CPU: 65540.6, 0.00837955/step Wall: 65540.6, 0.00837955/step, 3.04341 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48692500 1853.2133 10474.0738 6824.1067 86.2092 -67539.1691 -818.3468 0.0000 0.0000 21855.4272 -27264.4858 308.8501 -49119.9130 -27087.3093 310.2877 -53.0303 -26.0718 310728.9524 3.7296 4.4296 PRESSURE: 48693000 -292.82 -535.242 -66.7012 -535.242 -281.645 -33.7309 -66.7012 -33.7309 243.616 GPRESSURE: 48693000 -291.243 -327.338 -62.1095 -588.473 -194.379 -7.71234 1.78819 44.552 228.545 PRESSAVG: 48693000 -3.64697 -4.36639 11.38 -4.36639 28.4803 40.6345 11.38 40.6345 31.0095 GPRESSAVG: 48693000 -5.30164 -1.43619 10.4943 -4.81833 27.3387 39.6823 10.2372 41.0179 32.7213 TIMING: 48693000 CPU: 65544.9, 0.00844404/step Wall: 65544.9, 0.00844404/step, 3.06566 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48693000 1870.9446 10285.8027 6915.4397 70.5266 -67858.2027 -647.5489 0.0000 0.0000 22176.4907 -27186.5473 313.3872 -49363.0380 -27009.5269 311.2205 -110.2833 -85.6927 309196.9087 18.6143 18.2528 LDB: ============= START OF LOAD BALANCING ============== 65547.9 LDB: ============== END OF LOAD BALANCING =============== 65547.9 LDB: =============== DONE WITH MIGRATION ================ 65547.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65548.3 LDB: Largest compute 2959 load 0.043540 is 14.6% of average load 0.297614 LDB: Average compute 0.010276 is 3.5% of average load 0.297614 LDB: TIME 65548.3 LOAD: AVG 0.297614 MAX 0.323739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65548.3 LOAD: AVG 0.297614 MAX 0.323739 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65548.3 LOAD: AVG 0.297614 MAX 0.313791 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65548.3 LDB: =============== DONE WITH MIGRATION ================ 65548.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48693500 -416.006 30.8137 246.174 30.8137 -371.119 -232.88 246.174 -232.88 -698.943 GPRESSURE: 48693500 -411.582 140.311 207.937 85.6388 -325.932 -233.626 152.466 -139.793 -661.094 PRESSAVG: 48693500 -36.8704 -49.4919 -19.7816 -49.4919 35.8801 -27.5037 -19.7816 -27.5037 33.097 GPRESSAVG: 48693500 -35.3127 -51.3746 -20.7699 -49.5578 36.4881 -27.2611 -18.2632 -25.2817 32.1019 TIMING: 48693500 CPU: 65549.1, 0.00849421/step Wall: 65549.1, 0.00849421/step, 3.08269 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48693500 1917.7180 10488.5610 6915.4379 78.2825 -67551.0520 -813.7898 0.0000 0.0000 22022.3311 -26942.5114 311.2087 -48964.8425 -26766.9150 311.7711 -495.3558 -466.2025 310425.3206 10.7022 11.0924 PRESSURE: 48694000 570.433 247.723 392.312 247.723 417.256 279.66 392.312 279.66 628.966 GPRESSURE: 48694000 618.489 23.2705 416.349 72.7955 504.076 178.073 291.358 110.157 531.419 PRESSAVG: 48694000 -82.6129 -60.219 76.6091 -60.219 90.6901 -26.3872 76.6091 -26.3872 -0.130649 GPRESSAVG: 48694000 -82.1299 -60.219 75.2475 -59.723 92.6318 -27.252 76.4938 -26.1809 -2.08837 TIMING: 48694000 CPU: 65553.3, 0.0084254/step Wall: 65553.3, 0.0084254/step, 3.05655 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48694000 1881.0312 10434.0232 6842.4953 88.2733 -67899.4584 -510.8467 0.0000 0.0000 22070.2885 -27094.1937 311.8864 -49164.4822 -26924.5474 312.5617 538.8847 551.3277 309717.3106 2.6488 2.8045 PRESSURE: 48694500 -89.9643 95.6058 -415.164 95.6058 -177.381 -202.318 -415.164 -202.318 -44.8061 GPRESSURE: 48694500 -105.984 399.348 -468.997 10.3445 -17.4298 -213.436 -390.635 -135.456 -52.0937 PRESSAVG: 48694500 -35.5761 -85.3102 -19.4042 -85.3102 -10.7545 1.61602 -19.4042 1.61602 2.58803 GPRESSAVG: 48694500 -35.9275 -83.508 -17.8694 -84.3425 -10.0053 1.08037 -23.1524 -0.117773 2.06787 TIMING: 48694500 CPU: 65557.5, 0.00844345/step Wall: 65557.5, 0.00844345/step, 3.06192 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48694500 1839.7066 10359.2808 6858.3160 84.1470 -67366.9492 -878.8961 0.0000 0.0000 21939.3263 -27165.0686 310.0357 -49104.3949 -27001.1598 311.2297 -104.0505 -58.5025 310442.0377 -14.5809 -14.6217 LDB: ============= START OF LOAD BALANCING ============== 65561.5 LDB: ============== END OF LOAD BALANCING =============== 65561.5 LDB: =============== DONE WITH MIGRATION ================ 65561.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65561.8 LDB: Largest compute 754 load 0.040013 is 13.5% of average load 0.297279 LDB: Average compute 0.010238 is 3.4% of average load 0.297279 LDB: TIME 65561.8 LOAD: AVG 0.297279 MAX 0.324597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65561.8 LOAD: AVG 0.297279 MAX 0.324597 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65561.8 LOAD: AVG 0.297279 MAX 0.313361 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65561.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65561.8 WRITING COORDINATES TO DCD FILE AT STEP 48695000 WRITING COORDINATES TO RESTART FILE AT STEP 48695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48695000 -90.7426 332.076 -78.0725 332.076 468.95 -96.9974 -78.0725 -96.9974 64.7121 GPRESSURE: 48695000 28.7147 351.844 -207.941 209.19 421.422 -84.2136 179.444 19.6674 92.4853 PRESSAVG: 48695000 48.9145 -45.8014 11.4791 -45.8014 -29.4202 2.01395 11.4791 2.01395 -26.0239 GPRESSAVG: 48695000 49.8556 -46.621 13.1201 -44.9236 -31.0922 0.503096 12.0292 2.93734 -26.1582 TIMING: 48695000 CPU: 65561.8, 0.00846696/step Wall: 65561.8, 0.00846696/step, 3.06927 hours remaining, 3852.460938 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: 48695000 1850.4415 10380.0558 6925.0988 85.8965 -68056.8783 -540.7578 0.0000 0.0000 21999.6192 -27356.5244 310.8877 -49356.1435 -27181.3439 311.1228 147.6398 180.8739 310695.8023 -2.1765 -2.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48695000 PRESSURE: 48695500 -77.561 -101.288 36.9984 -101.288 -457.447 401.751 36.9984 401.751 609.666 GPRESSURE: 48695500 56.9481 -153.166 220.036 -225.523 -298.866 431.719 3.54958 500.483 414.936 PRESSAVG: 48695500 -4.47338 -84.2922 -9.63307 -84.2922 -24.5909 -14.0563 -9.63307 -14.0563 19.1282 GPRESSAVG: 48695500 -3.94017 -82.5868 -8.59618 -85.5371 -24.8179 -13.603 -8.36003 -15.5584 17.1705 TIMING: 48695500 CPU: 65566, 0.00843347/step Wall: 65566, 0.00843347/step, 3.05596 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48695500 1826.8939 10368.9136 6811.6048 81.2116 -67640.4635 -641.1037 0.0000 0.0000 22141.9237 -27051.0197 312.8987 -49192.9434 -26871.8236 310.6806 24.8860 57.6725 310280.0248 -3.3120 -3.8625 PRESSURE: 48696000 21.0694 -208.416 64.6405 -208.416 -60.4169 64.0213 64.6405 64.0213 1266.31 GPRESSURE: 48696000 65.6145 -70.5711 213.765 10.7557 -7.92037 39.8482 34.1929 -64.0937 1176.06 PRESSAVG: 48696000 -60.5601 -23.9597 -31.5152 -23.9597 6.9229 -10.2216 -31.5152 -10.2216 2.37423 GPRESSAVG: 48696000 -59.344 -24.4446 -29.6201 -23.5184 6.84843 -10.1151 -31.7788 -7.51794 1.94152 TIMING: 48696000 CPU: 65570.2, 0.008411/step Wall: 65570.2, 0.008411/step, 3.04665 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48696000 1797.5869 10332.6098 6798.9242 89.4377 -67623.5586 -585.1730 0.0000 0.0000 21933.3665 -27256.8065 309.9515 -49190.1730 -27077.4189 310.1825 408.9879 411.2500 311268.7934 -17.0876 -16.8513 LDB: ============= START OF LOAD BALANCING ============== 65575 LDB: ============== END OF LOAD BALANCING =============== 65575 LDB: =============== DONE WITH MIGRATION ================ 65575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65575.3 LDB: Largest compute 754 load 0.042000 is 14.1% of average load 0.296915 LDB: Average compute 0.010238 is 3.4% of average load 0.296915 LDB: TIME 65575.3 LOAD: AVG 0.296915 MAX 0.321102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65575.3 LOAD: AVG 0.296915 MAX 0.321102 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65575.3 LOAD: AVG 0.296915 MAX 0.313051 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65575.3 LDB: =============== DONE WITH MIGRATION ================ 65575.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48696500 -94.9455 155.574 -91.7308 155.574 -172.119 -79.8557 -91.7308 -79.8557 11.9277 GPRESSURE: 48696500 -220.388 117.908 23.8574 286.936 -23.0522 -181.083 -116.196 -128.224 -19.9172 PRESSAVG: 48696500 -37.1401 34.1419 6.72719 34.1419 28.397 8.26213 6.72719 8.26213 9.97097 GPRESSAVG: 48696500 -39.1754 35.9226 6.7387 33.4119 27.8006 10.3281 7.16731 6.34265 10.6626 TIMING: 48696500 CPU: 65574.4, 0.00842382/step Wall: 65574.4, 0.00842382/step, 3.05012 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48696500 1889.4215 10319.8441 6857.1010 79.1236 -67607.5671 -852.1285 0.0000 0.0000 22049.5674 -27264.6380 311.5936 -49314.2054 -27099.7855 309.5852 -85.0455 -87.7858 309346.7487 0.4093 -0.2374 PRESSURE: 48697000 303.594 -453.851 -168.021 -453.851 82.2958 -81.203 -168.021 -81.203 259.305 GPRESSURE: 48697000 242.86 -317.826 4.91882 -460.886 204.866 -311.104 -58.6864 -81.0282 246.742 PRESSAVG: 48697000 22.7044 -21.6147 2.80245 -21.6147 19.8325 -11.9849 2.80245 -11.9849 6.29932 GPRESSAVG: 48697000 25.2882 -20.6901 2.40107 -21.8469 21.4515 -12.4442 3.73454 -10.611 4.35403 TIMING: 48697000 CPU: 65578.6, 0.00842585/step Wall: 65578.6, 0.00842585/step, 3.04969 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48697000 1849.2470 10372.3865 6836.3152 88.2766 -67567.8491 -917.3422 0.0000 0.0000 22008.5410 -27330.4251 311.0138 -49338.9660 -27158.8703 309.8072 215.0649 231.4893 309645.0455 16.2788 17.0312 PRESSURE: 48697500 -273.509 -133.959 252.555 -133.959 -763.415 156.561 252.555 156.561 171.64 GPRESSURE: 48697500 -121.715 -185.921 303.583 -63.9542 -787.321 119.404 305.146 91.3592 136.21 PRESSAVG: 48697500 -46.774 28.4583 -31.053 28.4583 29.0392 -53.1843 -31.053 -53.1843 3.11955 GPRESSAVG: 48697500 -43.63 26.0857 -32.6858 28.9662 29.0708 -54.11 -32.9235 -52.869 1.68789 TIMING: 48697500 CPU: 65582.8, 0.00843539/step Wall: 65582.8, 0.00843539/step, 3.05197 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48697500 1882.4723 10397.8201 6779.8465 70.2548 -67463.4636 -854.2149 0.0000 0.0000 21880.6715 -27306.6133 309.2068 -49187.2848 -27133.3194 309.9363 -288.4278 -257.6086 310935.3126 -4.8718 -4.2904 LDB: ============= START OF LOAD BALANCING ============== 65588.4 LDB: ============== END OF LOAD BALANCING =============== 65588.4 LDB: =============== DONE WITH MIGRATION ================ 65588.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65588.8 LDB: Largest compute 952 load 0.038996 is 13.1% of average load 0.297148 LDB: Average compute 0.010243 is 3.4% of average load 0.297148 LDB: TIME 65588.8 LOAD: AVG 0.297148 MAX 0.32905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65588.8 LOAD: AVG 0.297148 MAX 0.32905 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65588.8 LOAD: AVG 0.297148 MAX 0.313095 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65588.8 LDB: =============== DONE WITH MIGRATION ================ 65588.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48698000 -0.693736 129.498 -27.8584 129.498 4.8387 146.733 -27.8584 146.733 -563.051 GPRESSURE: 48698000 -80.6633 117.631 -271.987 97.0288 217.813 129.507 -17.603 163.995 -559.339 PRESSAVG: 48698000 -63.9201 -4.41126 -5.10525 -4.41126 63.7799 59.6609 -5.10525 59.6609 15.7111 GPRESSAVG: 48698000 -64.008 -3.95472 -7.05245 -3.24648 63.5573 59.9224 -4.90733 61.0304 15.0843 TIMING: 48698000 CPU: 65587.1, 0.00843468/step Wall: 65587.1, 0.00843468/step, 3.05054 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48698000 1866.9055 10269.8017 6825.2201 79.4247 -67739.3248 -731.1757 0.0000 0.0000 22006.3257 -27422.8230 310.9825 -49429.1487 -27245.9369 309.9849 -186.3022 -140.7300 310820.0007 5.1903 4.8779 PRESSURE: 48698500 650.046 95.6953 89.012 95.6953 178.86 -336.204 89.012 -336.204 318.568 GPRESSURE: 48698500 622.183 167.025 47.6328 168.147 117.445 -463.193 -40.2561 -214.376 403.655 PRESSAVG: 48698500 -6.95239 -5.15356 11.3029 -5.15356 13.9804 -40.6627 11.3029 -40.6627 -3.46076 GPRESSAVG: 48698500 -9.03163 -4.33053 12.734 -5.337 13.689 -41.1585 10.2255 -39.7216 -3.80588 TIMING: 48698500 CPU: 65591.3, 0.00846274/step Wall: 65591.3, 0.00846274/step, 3.05951 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48698500 1834.2706 10389.0008 6771.2933 81.3645 -68035.5507 -419.5541 0.0000 0.0000 22024.8286 -27354.3470 311.2440 -49379.1756 -27177.3114 310.0281 382.4913 381.0944 309641.6917 1.1891 0.2838 PRESSURE: 48699000 -67.5598 -38.9823 7.07967 -38.9823 -309.928 207.482 7.07967 207.482 233.57 GPRESSURE: 48699000 137.524 -101.212 99.8913 -103.488 -429.968 389.309 -215.663 176.472 248.014 PRESSAVG: 48699000 -10.6428 47.1393 -46.8287 47.1393 -34.6241 28.4662 -46.8287 28.4662 -4.36162 GPRESSAVG: 48699000 -9.8345 45.9092 -46.389 47.8248 -33.5179 30.2355 -46.8212 26.8224 -4.5822 TIMING: 48699000 CPU: 65595.5, 0.00842523/step Wall: 65595.5, 0.00842523/step, 3.04479 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48699000 1896.4059 10450.1590 6827.4529 87.7620 -67708.2584 -659.0344 0.0000 0.0000 21902.3487 -27203.1643 309.5131 -49105.5130 -27039.6229 310.9309 -47.9726 -14.8099 310867.4457 -16.5428 -15.9782 PRESSURE: 48699500 40.6777 397.74 -34.6425 397.74 -351.533 42.8334 -34.6425 42.8334 -798.023 GPRESSURE: 48699500 -164.111 170.488 89.8358 231.396 -233.119 94.0671 5.57769 58.545 -690.711 PRESSAVG: 48699500 42.2746 38.2236 -7.47248 38.2236 -52.221 47.6643 -7.47248 47.6643 -5.22477 GPRESSAVG: 48699500 41.6571 37.9897 -6.67832 36.8129 -52.6364 48.5519 -5.52563 48.7339 -5.62461 TIMING: 48699500 CPU: 65599.7, 0.00845407/step Wall: 65599.7, 0.00845407/step, 3.05403 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48699500 1895.8385 10336.4959 6819.0833 76.1933 -67603.4258 -786.9718 0.0000 0.0000 21991.9180 -27270.8686 310.7789 -49262.7866 -27094.8910 311.2298 -369.6261 -362.6469 310923.2533 -5.0571 -5.5346 LDB: ============= START OF LOAD BALANCING ============== 65602 LDB: ============== END OF LOAD BALANCING =============== 65602 LDB: =============== DONE WITH MIGRATION ================ 65602 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65602.3 LDB: Largest compute 128 load 0.040595 is 13.6% of average load 0.298568 LDB: Average compute 0.010264 is 3.4% of average load 0.298568 LDB: TIME 65602.3 LOAD: AVG 0.298568 MAX 0.320438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65602.3 LOAD: AVG 0.298568 MAX 0.320438 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65602.3 LOAD: AVG 0.298568 MAX 0.314453 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65602.3 LDB: =============== DONE WITH MIGRATION ================ 65602.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48700000 WRITING COORDINATES TO RESTART FILE AT STEP 48700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48700000 118.763 -52.8984 199.749 -52.8984 -97.1446 -191.71 199.749 -191.71 -522.176 GPRESSURE: 48700000 36.3116 -126.725 299.649 44.7231 20.0517 -183.508 137.904 -78.1819 -513.212 PRESSAVG: 48700000 30.4198 65.1467 -1.94421 65.1467 -5.94656 81.0511 -1.94421 81.0511 -10.2676 GPRESSAVG: 48700000 31.1237 67.5455 -0.578027 66.3836 -6.00837 81.5307 -1.48897 81.3893 -10.3275 TIMING: 48700000 CPU: 65604, 0.00851159/step Wall: 65604, 0.00851158/step, 3.07363 hours remaining, 3852.460938 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: 48700000 1844.6895 10363.7514 6832.9567 75.3972 -67671.9272 -831.5630 0.0000 0.0000 21877.4314 -27509.2641 309.1610 -49386.6954 -27334.2384 309.5574 -166.8525 -152.2829 309853.3403 4.7352 4.9293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48700000 PRESSURE: 48700500 -578.063 -73.3726 -62.5182 -73.3726 -88.3994 -88.775 -62.5182 -88.775 -560.988 GPRESSURE: 48700500 -484.324 125.678 -75.6251 -132.255 -258.666 -153.148 -114.018 -28.8729 -468.273 PRESSAVG: 48700500 -81.532 100.157 15.1475 100.157 80.0332 25.0856 15.1475 25.0856 23.4161 GPRESSAVG: 48700500 -80.5182 99.5295 14.6339 100.566 79.8719 26.579 13.2582 25.4791 22.093 TIMING: 48700500 CPU: 65608.2, 0.00844766/step Wall: 65608.2, 0.00844766/step, 3.04937 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48700500 1862.6903 10240.1365 6838.3761 82.0820 -67605.8609 -697.3175 0.0000 0.0000 21729.7073 -27550.1862 307.0735 -49279.8935 -27374.3847 308.3015 -409.1504 -403.7543 311162.0285 7.3058 7.1489 PRESSURE: 48701000 -2.73366 -4.36089 133.641 -4.36089 -364.427 136.118 133.641 136.118 -482.746 GPRESSURE: 48701000 -1.20861 4.97837 101.872 59.6992 -327.119 57.5184 120.035 226.672 -451.335 PRESSAVG: 48701000 -15.9582 38.9617 -21.1879 38.9617 0.931823 -17.8481 -21.1879 -17.8481 -50.3197 GPRESSAVG: 48701000 -16.9793 36.7285 -21.4268 39.7972 0.440207 -17.8676 -21.0266 -19.2874 -50.4278 TIMING: 48701000 CPU: 65612.4, 0.00842638/step Wall: 65612.4, 0.00842638/step, 3.04052 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48701000 1872.8635 10452.8449 6838.3400 90.6483 -68061.0027 -517.5115 0.0000 0.0000 21851.1109 -27472.7067 308.7891 -49323.8176 -27310.3868 309.0183 -283.3020 -259.8877 310242.9175 -21.7820 -22.3223 LDB: ============= START OF LOAD BALANCING ============== 65615.5 LDB: ============== END OF LOAD BALANCING =============== 65615.5 LDB: =============== DONE WITH MIGRATION ================ 65615.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65615.8 LDB: Largest compute 128 load 0.038033 is 12.8% of average load 0.296920 LDB: Average compute 0.010212 is 3.4% of average load 0.296920 LDB: TIME 65615.8 LOAD: AVG 0.29692 MAX 0.321974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65615.8 LOAD: AVG 0.29692 MAX 0.321974 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65615.8 LOAD: AVG 0.29692 MAX 0.312853 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65615.8 LDB: =============== DONE WITH MIGRATION ================ 65615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48701500 -41.1184 371.66 -227.534 371.66 281.989 0.677159 -227.534 0.677159 1077.8 GPRESSURE: 48701500 87.5253 169.28 -99.8888 294.209 346.523 211.537 -250.708 -135.67 1062.25 PRESSAVG: 48701500 50.1814 41.6928 -1.85067 41.6928 -20.9568 61.1471 -1.85067 61.1471 -9.24536 GPRESSAVG: 48701500 50.3143 41.047 -2.49412 42.7801 -20.4613 61.044 -4.50596 58.308 -10.5576 TIMING: 48701500 CPU: 65616.6, 0.00841557/step Wall: 65616.6, 0.00841557/step, 3.03545 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48701500 1842.0034 10180.1155 6938.7687 92.8404 -68090.7432 -415.6033 0.0000 0.0000 22078.8296 -27373.7887 312.0071 -49452.6184 -27188.9558 310.1575 439.5571 498.7644 310871.4311 6.6597 6.4318 PRESSURE: 48702000 66.5225 374.301 -59.0462 374.301 -210.426 -79.8496 -59.0462 -79.8496 585.236 GPRESSURE: 48702000 135.405 264.325 -134.704 378.947 -180.849 59.0112 -188.147 -87.4525 492.265 PRESSAVG: 48702000 -29.1274 17.6745 10.9751 17.6745 39.6901 -20.498 10.9751 -20.498 -0.547644 GPRESSAVG: 48702000 -28.3215 16.8814 10.3861 17.3539 39.5185 -20.5051 10.4739 -17.8409 0.351188 TIMING: 48702000 CPU: 65620.8, 0.00840718/step Wall: 65620.8, 0.00840718/step, 3.03125 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48702000 1885.1656 10494.0394 6838.3616 78.2282 -68061.9782 -569.2309 0.0000 0.0000 21926.7989 -27408.6153 309.8587 -49335.4141 -27236.9288 309.0266 147.1107 148.9405 310224.1769 3.3384 3.8494 PRESSURE: 48702500 179.479 -283.424 -160.868 -283.424 -257.768 -444.878 -160.868 -444.878 -355.357 GPRESSURE: 48702500 207.908 -262.052 -205.611 -15.9713 -238.033 -471.308 -163.442 -405.467 -325.177 PRESSAVG: 48702500 -61.511 46.2763 58.1417 46.2763 63.2584 20.2779 58.1417 20.2779 -15.745 GPRESSAVG: 48702500 -62.8371 45.9374 58.4059 46.844 63.5256 19.104 56.9061 20.2043 -13.4934 TIMING: 48702500 CPU: 65625, 0.00843305/step Wall: 65625, 0.00843305/step, 3.03941 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48702500 1843.1809 10310.0108 6823.3011 83.1409 -67666.6079 -712.8529 0.0000 0.0000 21891.3339 -27428.4932 309.3575 -49319.8271 -27258.4253 309.8274 -144.5486 -118.4341 311562.1579 -4.6659 -4.2683 LDB: ============= START OF LOAD BALANCING ============== 65629 LDB: ============== END OF LOAD BALANCING =============== 65629 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65629 LDB: ============= START OF LOAD BALANCING ============== 65629.3 LDB: Largest compute 3189 load 0.039199 is 13.1% of average load 0.298216 LDB: Average compute 0.010261 is 3.4% of average load 0.298216 LDB: TIME 65629.3 LOAD: AVG 0.298216 MAX 0.320436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65629.3 LOAD: AVG 0.298216 MAX 0.320436 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65629.3 LOAD: AVG 0.298216 MAX 0.314358 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65629.3 LDB: =============== DONE WITH MIGRATION ================ 65629.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48703000 266.617 157.656 47.3339 157.656 143.088 381.388 47.3339 381.388 -234.247 GPRESSURE: 48703000 388.618 247.836 -10.0068 182.89 75.8667 407.324 -188.298 154.842 -172.667 PRESSAVG: 48703000 -26.7746 -59.8872 19.5278 -59.8872 30.3837 13.1201 19.5278 13.1201 8.29419 GPRESSAVG: 48703000 -27.6357 -58.995 18.4799 -60.8613 31.0847 14.3547 18.0867 12.7454 8.88092 TIMING: 48703000 CPU: 65629.3, 0.00845774/step Wall: 65629.3, 0.00845774/step, 3.04714 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48703000 1885.0195 10240.0795 6895.5773 85.0249 -67813.3268 -633.2928 0.0000 0.0000 21865.9838 -27474.9345 308.9993 -49340.9183 -27308.7784 308.5399 58.4860 97.2724 310041.4917 3.9678 4.1100 PRESSURE: 48703500 -87.487 201.13 278.173 201.13 -214.835 11.3849 278.173 11.3849 -462.429 GPRESSURE: 48703500 -198.561 350.466 364.15 34.7058 -63.7992 54.5774 324.551 3.98099 -389.037 PRESSAVG: 48703500 -24.5177 -20.0951 -17.382 -20.0951 5.43075 -13.9772 -17.382 -13.9772 25.0359 GPRESSAVG: 48703500 -24.0695 -22.7177 -16.2905 -20.9472 4.40627 -13.65 -15.3349 -18.2755 25.6375 TIMING: 48703500 CPU: 65633.5, 0.00840941/step Wall: 65633.5, 0.00840941/step, 3.02855 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48703500 1860.5708 10366.7549 6851.1967 78.6767 -67855.0609 -436.3474 0.0000 0.0000 21807.3829 -27326.8263 308.1711 -49134.2091 -27155.0597 309.2210 -254.9171 -217.1327 310973.5972 1.9830 1.9914 PRESSURE: 48704000 -10.3022 217.61 612.802 217.61 9.83717 125.602 612.802 125.602 91.3028 GPRESSURE: 48704000 -69.1513 117.353 524.325 68.5433 68.7645 308.619 519.305 75.8372 131.675 PRESSAVG: 48704000 32.1722 -56.9171 46.0043 -56.9171 -34.6855 39.8588 46.0043 39.8588 -0.835088 GPRESSAVG: 48704000 32.3522 -58.0319 45.0233 -55.6705 -31.573 40.7746 45.4631 41.7337 -1.26929 TIMING: 48704000 CPU: 65637.7, 0.00846876/step Wall: 65637.7, 0.00846876/step, 3.04875 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48704000 1897.1289 10276.0793 6856.3279 80.8682 -67856.5524 -583.7639 0.0000 0.0000 22017.4644 -27312.4475 311.1399 -49329.9119 -27143.7765 309.5024 30.2792 43.7628 309888.0649 -1.1161 -0.1633 LDB: ============= START OF LOAD BALANCING ============== 65642.5 LDB: ============== END OF LOAD BALANCING =============== 65642.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65642.5 LDB: ============= START OF LOAD BALANCING ============== 65642.8 LDB: Largest compute 2937 load 0.039073 is 13.1% of average load 0.298696 LDB: Average compute 0.010255 is 3.4% of average load 0.298696 LDB: TIME 65642.8 LOAD: AVG 0.298696 MAX 0.326193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65642.8 LOAD: AVG 0.298696 MAX 0.326193 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65642.8 LOAD: AVG 0.298696 MAX 0.314415 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65642.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65642.8 PRESSURE: 48704500 -571.062 625.719 -48.2504 625.719 490.214 281.317 -48.2504 281.317 -256.817 GPRESSURE: 48704500 -507.968 728.754 74.0801 428.004 368.17 218.852 -92.6256 179.148 -159.376 PRESSAVG: 48704500 -5.23672 1.82098 22.1447 1.82098 63.146 63.2039 22.1447 63.2039 4.89179 GPRESSAVG: 48704500 -3.01748 0.279051 21.0086 2.24126 61.8378 61.7581 23.9003 64.317 4.85275 TIMING: 48704500 CPU: 65641.9, 0.00839061/step Wall: 65641.9, 0.00839061/step, 3.01945 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48704500 1814.3757 10479.0501 6832.5076 80.8054 -67437.9943 -787.8119 0.0000 0.0000 21948.8958 -27070.1716 310.1709 -49019.0674 -26896.5969 311.4776 -112.5549 -99.7249 311020.1887 20.9337 21.2244 WRITING COORDINATES TO DCD FILE AT STEP 48705000 WRITING COORDINATES TO RESTART FILE AT STEP 48705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48705000 -752.566 -198.938 -92.7353 -198.938 -684.961 -225.709 -92.7353 -225.709 -550.035 GPRESSURE: 48705000 -772.688 85.5032 -161.981 -234.579 -559.052 -200.654 -144.476 -224.035 -526.104 PRESSAVG: 48705000 -16.4439 -15.4904 -47.8302 -15.4904 39.8351 14.6676 -47.8302 14.6676 -19.5091 GPRESSAVG: 48705000 -17.9725 -13.882 -49.0348 -17.1823 40.446 12.1483 -46.8868 15.7417 -19.5878 TIMING: 48705000 CPU: 65646.1, 0.00839895/step Wall: 65646.1, 0.00839895/step, 3.02129 hours remaining, 3852.460938 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: 48705000 1905.3520 10280.5343 6893.2611 97.0471 -67823.1394 -615.0176 0.0000 0.0000 21880.2188 -27381.7436 309.2004 -49261.9624 -27210.5003 311.1914 -662.5207 -619.2816 310779.4839 1.2940 0.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48705000 PRESSURE: 48705500 -90.6506 -147.127 -129.746 -147.127 45.9201 316.663 -129.746 316.663 220.212 GPRESSURE: 48705500 -48.2928 -152.425 -51.3792 -111.575 144.595 84.2114 -110.873 406.855 61.2809 PRESSAVG: 48705500 64.4847 -1.83002 -36.4061 -1.83002 -33.551 -20.393 -36.4061 -20.393 19.1311 GPRESSAVG: 48705500 63.6613 -1.0409 -34.9598 0.796052 -31.7745 -18.6485 -35.4334 -18.7916 19.8722 TIMING: 48705500 CPU: 65650.3, 0.00838461/step Wall: 65650.3, 0.00838461/step, 3.01497 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48705500 1872.4592 10417.7384 6829.5171 83.2359 -67726.2142 -659.3355 0.0000 0.0000 22112.7399 -27069.8591 312.4863 -49182.5990 -26896.2508 311.1031 58.4937 52.5277 310758.4678 16.6883 17.2530 LDB: ============= START OF LOAD BALANCING ============== 65655.9 LDB: ============== END OF LOAD BALANCING =============== 65655.9 LDB: =============== DONE WITH MIGRATION ================ 65655.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65656.2 LDB: Largest compute 1202 load 0.038586 is 13.0% of average load 0.297214 LDB: Average compute 0.010235 is 3.4% of average load 0.297214 LDB: TIME 65656.2 LOAD: AVG 0.297214 MAX 0.317597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65656.2 LOAD: AVG 0.297214 MAX 0.317597 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65656.2 LOAD: AVG 0.297214 MAX 0.313444 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65656.2 LDB: =============== DONE WITH MIGRATION ================ 65656.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48706000 570.36 122.1 43.1037 122.1 530.03 -170.662 43.1037 -170.662 221.837 GPRESSURE: 48706000 564.742 193.199 150.077 59.0853 647.497 -188.206 -103.773 -18.1575 146.666 PRESSAVG: 48706000 -30.6137 -26.3961 -6.08411 -26.3961 0.82082 -5.06145 -6.08411 -5.06145 -2.84855 GPRESSAVG: 48706000 -29.4685 -28.1648 -7.84417 -25.4176 1.52805 -5.92345 -6.33525 -3.77283 -2.74412 TIMING: 48706000 CPU: 65654.5, 0.0084132/step Wall: 65654.5, 0.0084132/step, 3.02408 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48706000 1825.8487 10431.3959 6855.6731 84.5454 -67686.9982 -710.0901 0.0000 0.0000 21973.9662 -27225.6590 310.5252 -49199.6252 -27059.7216 311.0116 440.7422 452.9686 310415.2986 -10.8805 -10.2282 PRESSURE: 48706500 -620.989 38.4917 95.7102 38.4917 -719.418 174.547 95.7102 174.547 -362.7 GPRESSURE: 48706500 -771.354 65.6862 173.093 88.6714 -583.07 -1.90927 72.1091 198.141 -221.831 PRESSAVG: 48706500 40.156 -36.1685 49.8609 -36.1685 -59.8723 -7.53053 49.8609 -7.53053 18.0158 GPRESSAVG: 48706500 39.4883 -38.5005 50.1088 -37.5727 -58.9911 -6.85011 51.0371 -7.08085 17.6952 TIMING: 48706500 CPU: 65658.7, 0.00843068/step Wall: 65658.7, 0.00843068/step, 3.02919 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48706500 1889.1845 10327.9075 6884.1640 72.0030 -67774.1166 -812.3963 0.0000 0.0000 21848.0425 -27565.2114 308.7457 -49413.2539 -27385.7009 309.6815 -567.7026 -525.4180 310668.2079 -0.5668 -0.6025 PRESSURE: 48707000 383.627 -300.356 414.377 -300.356 -129.284 -5.68404 414.377 -5.68404 259.138 GPRESSURE: 48707000 335.237 -268.027 569.012 48.4954 49.6841 45.4313 549.465 -43.0206 203.57 PRESSAVG: 48707000 -11.7554 -39.7933 -31.6794 -39.7933 -86.2692 25.6871 -31.6794 25.6871 10.5333 GPRESSAVG: 48707000 -12.6818 -36.7399 -33.1048 -37.9815 -85.9917 25.1989 -31.666 27.2679 10.4855 TIMING: 48707000 CPU: 65662.9, 0.00842793/step Wall: 65662.9, 0.00842793/step, 3.02703 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48707000 1867.5582 10567.7203 6808.0103 86.6251 -68100.3506 -579.5395 0.0000 0.0000 21844.7030 -27505.2731 308.6985 -49349.9761 -27333.4695 308.4833 171.1601 196.1637 309841.1231 -29.1638 -29.3960 PRESSURE: 48707500 545.956 123.722 305.093 123.722 481.482 177.249 305.093 177.249 -574.367 GPRESSURE: 48707500 597.842 53.8774 258.459 -3.01607 386.414 232.437 274.381 286.737 -432.614 PRESSAVG: 48707500 -11.9929 3.25997 21.3115 3.25997 67.1035 80.8595 21.3115 80.8595 21.9641 GPRESSAVG: 48707500 -11.8939 3.62594 22.5678 2.55629 67.9522 81.688 20.5372 81.818 20.5893 TIMING: 48707500 CPU: 65667.2, 0.00845285/step Wall: 65667.2, 0.00845285/step, 3.03481 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48707500 1852.3747 10324.9829 6852.0203 87.0662 -67816.5504 -599.5864 0.0000 0.0000 21898.1764 -27401.5163 309.4542 -49299.6928 -27226.3355 309.4764 151.0237 183.8806 310490.0646 25.6916 25.5492 LDB: ============= START OF LOAD BALANCING ============== 65669.4 LDB: ============== END OF LOAD BALANCING =============== 65669.4 LDB: =============== DONE WITH MIGRATION ================ 65669.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65669.7 LDB: Largest compute 952 load 0.038044 is 12.8% of average load 0.296745 LDB: Average compute 0.010208 is 3.4% of average load 0.296745 LDB: TIME 65669.7 LOAD: AVG 0.296745 MAX 0.322238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65669.7 LOAD: AVG 0.296745 MAX 0.322238 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65669.8 LOAD: AVG 0.296745 MAX 0.312505 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65669.8 LDB: =============== DONE WITH MIGRATION ================ 65669.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48708000 -129.041 -57.7631 -25.6729 -57.7631 155.914 -250.101 -25.6729 -250.101 101.135 GPRESSURE: 48708000 14.3552 -151.616 -230.272 -242.753 47.0201 -207.297 -47.7669 -175.637 64.5538 PRESSAVG: 48708000 -56.9044 9.01024 0.0834804 9.01024 68.3702 23.2242 0.0834805 23.2242 -15.6515 GPRESSAVG: 48708000 -57.1322 8.67454 0.20326 11.6594 67.3666 22.0143 -0.809907 22.4312 -14.6759 TIMING: 48708000 CPU: 65671.4, 0.00844541/step Wall: 65671.4, 0.00844541/step, 3.03096 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48708000 1870.5313 10355.8465 6865.8840 85.3253 -67956.3349 -515.5028 0.0000 0.0000 21864.8104 -27429.4401 308.9827 -49294.2505 -27252.9647 309.7281 42.6696 41.9763 310155.9523 -1.3952 -1.4805 PRESSURE: 48708500 -69.8388 -328.158 -63.6916 -328.158 28.8536 121.47 -63.6916 121.47 368.693 GPRESSURE: 48708500 -54.5781 -148.784 -76.2435 -244.319 166.292 179.811 -84.7255 222.25 228.329 PRESSAVG: 48708500 -17.3594 -9.20804 -38.7342 -9.20804 -11.3709 10.6509 -38.7342 10.6509 -4.94434 GPRESSAVG: 48708500 -17.3913 -7.36065 -38.6972 -10.6226 -11.3216 11.8776 -36.691 10.5089 -7.22317 TIMING: 48708500 CPU: 65675.6, 0.00844769/step Wall: 65675.6, 0.00844769/step, 3.03061 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48708500 1885.3897 10229.2630 6798.9230 83.6087 -68065.9802 -547.2567 0.0000 0.0000 22098.5871 -27517.4654 312.2863 -49616.0525 -27339.9005 309.8010 109.2358 113.3478 310302.8099 -11.2249 -11.9787 PRESSURE: 48709000 119.344 -170.698 289.881 -170.698 420.654 225.982 289.881 225.982 279.639 GPRESSURE: 48709000 251.12 7.49947 400.84 -265.347 402.707 182.897 78.2549 386.219 296.13 PRESSAVG: 48709000 -40.5183 -4.93837 30.3754 -4.93837 45.47 -57.5568 30.3754 -57.5568 29.6932 GPRESSAVG: 48709000 -40.239 -6.11445 30.5082 -4.58185 44.1626 -58.9936 29.7288 -58.0664 30.7868 TIMING: 48709000 CPU: 65679.8, 0.00840173/step Wall: 65679.8, 0.00840173/step, 3.01295 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48709000 1842.2250 10443.1935 6817.9464 77.8653 -67918.8783 -601.8533 0.0000 0.0000 22044.9713 -27294.5301 311.5286 -49339.5014 -27127.1275 310.5996 273.2122 316.6524 311083.0708 11.5483 11.5701 LDB: ============= START OF LOAD BALANCING ============== 65682.9 LDB: ============== END OF LOAD BALANCING =============== 65682.9 LDB: =============== DONE WITH MIGRATION ================ 65682.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65683.2 LDB: Largest compute 952 load 0.042188 is 14.2% of average load 0.297911 LDB: Average compute 0.010232 is 3.4% of average load 0.297911 LDB: TIME 65683.2 LOAD: AVG 0.297911 MAX 0.322959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65683.2 LOAD: AVG 0.297911 MAX 0.322959 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65683.2 LOAD: AVG 0.297911 MAX 0.314127 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65683.2 LDB: =============== DONE WITH MIGRATION ================ 65683.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48709500 14.1483 -62.4958 -298.325 -62.4958 -167.462 33.2214 -298.325 33.2214 94.2656 GPRESSURE: 48709500 11.7384 -17.9701 -402.615 -100.341 -79.9474 -41.0563 -249.318 31.2665 0.30988 PRESSAVG: 48709500 -0.900134 -55.7072 2.04241 -55.7072 36.8903 1.1087 2.04241 1.1087 -9.81152 GPRESSAVG: 48709500 -1.61497 -57.1392 2.77021 -54.001 36.361 -0.206259 3.79138 0.613418 -10.4665 TIMING: 48709500 CPU: 65684, 0.00847058/step Wall: 65684, 0.00847058/step, 3.03647 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48709500 1884.4298 10424.0677 6864.8317 79.2105 -67792.9453 -633.3905 0.0000 0.0000 21924.8463 -27248.9497 309.8311 -49173.7960 -27083.0480 309.9990 -19.6828 -22.6330 309884.5581 8.7262 8.0932 WRITING COORDINATES TO DCD FILE AT STEP 48710000 WRITING COORDINATES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48710000 305.353 -54.0227 -136.433 -54.0227 639.693 -33.0737 -136.433 -33.0737 768.196 GPRESSURE: 48710000 460.763 -7.97314 -86.8756 -70.4744 491.768 39.3883 133.349 -73.8979 811.833 PRESSAVG: 48710000 1.39297 -27.569 -27.5426 -27.569 -39.742 -7.16379 -27.5426 -7.16379 22.8729 GPRESSAVG: 48710000 1.20659 -26.3348 -28.2955 -26.39 -39.8091 -5.99961 -28.0976 -5.85274 20.4235 TIMING: 48710000 CPU: 65688.3, 0.00848596/step Wall: 65688.3, 0.00848596/step, 3.0408 hours remaining, 3852.460938 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: 48710000 1860.9561 10405.6388 6850.5107 84.3788 -67846.1751 -618.7380 0.0000 0.0000 21738.8442 -27524.5846 307.2026 -49263.4288 -27358.1110 309.7787 571.0808 588.1211 310393.5701 -5.1587 -6.0597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48710000 PRESSURE: 48710500 4.64515 -390.693 -1.35184 -390.693 -428.367 178.824 -1.35184 178.824 280.262 GPRESSURE: 48710500 7.74796 -358.938 -40.9026 -194.032 -286.038 164.041 -190.017 112 224.866 PRESSAVG: 48710500 16.5145 -19.1865 16.6177 -19.1865 -17.714 -9.03894 16.6177 -9.03894 -11.6098 GPRESSAVG: 48710500 16.3556 -19.3488 17.5364 -19.8761 -17.4632 -7.80983 13.5847 -10.0194 -10.4322 TIMING: 48710500 CPU: 65692.5, 0.0084789/step Wall: 65692.5, 0.0084789/step, 3.03709 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48710500 1833.2163 10416.7151 6773.2637 80.2233 -67675.2034 -879.9005 0.0000 0.0000 21925.0369 -27526.6487 309.8338 -49451.6855 -27345.3516 309.4193 -47.8199 -17.8081 310440.3157 -4.2698 -3.8466 LDB: ============= START OF LOAD BALANCING ============== 65696.5 LDB: ============== END OF LOAD BALANCING =============== 65696.5 LDB: =============== DONE WITH MIGRATION ================ 65696.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65696.8 LDB: Largest compute 952 load 0.038084 is 12.8% of average load 0.298536 LDB: Average compute 0.010254 is 3.4% of average load 0.298536 LDB: TIME 65696.8 LOAD: AVG 0.298536 MAX 0.325807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65696.8 LOAD: AVG 0.298536 MAX 0.325807 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65696.8 LOAD: AVG 0.298536 MAX 0.314883 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65696.8 LDB: =============== DONE WITH MIGRATION ================ 65696.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48711000 -211.132 -138.214 -229.955 -138.214 -19.1769 -5.22829 -229.955 -5.22829 -974.228 GPRESSURE: 48711000 -194.988 -95.985 -126.369 -97.414 -17.5249 -65.8013 -130.048 -23.1949 -891.881 PRESSAVG: 48711000 23.9935 -82.3805 -2.17388 -82.3805 36.0495 -83.6772 -2.17388 -83.6772 9.76978 GPRESSAVG: 48711000 24.8458 -83.1236 -3.63381 -82.8265 36.3859 -83.6067 -3.39886 -85.6998 10.325 TIMING: 48711000 CPU: 65696.8, 0.00852447/step Wall: 65696.8, 0.00852447/step, 3.05223 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48711000 1918.7110 10323.2403 6836.0633 82.9562 -67610.2803 -921.5659 0.0000 0.0000 21886.5158 -27484.3596 309.2894 -49370.8754 -27308.6886 309.8517 -401.5122 -368.1310 310298.5231 23.2710 23.8522 PRESSURE: 48711500 -123.226 -190.436 -63.5288 -190.436 -363.738 152.143 -63.5288 152.143 -121.281 GPRESSURE: 48711500 -38.9218 -223.78 -26.2228 -266.244 -324.059 9.05852 -50.434 179.498 -126.923 PRESSAVG: 48711500 -1.67561 -63.7313 45.1726 -63.7313 -60.6438 -13.2099 45.1726 -13.2099 22.8066 GPRESSAVG: 48711500 -3.69238 -64.3576 45.5605 -63.5054 -60.1822 -14.2012 46.447 -13.4946 22.7133 TIMING: 48711500 CPU: 65701, 0.00850189/step Wall: 65701, 0.00850189/step, 3.04297 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48711500 1909.1071 10324.3521 6782.4767 75.6635 -67834.4986 -751.3322 0.0000 0.0000 22065.9674 -27428.2640 311.8253 -49494.2314 -27244.0513 310.2656 -202.7486 -163.3012 310159.4296 -13.1710 -13.7204 PRESSURE: 48712000 -273.099 133.711 -12.0926 133.711 -161.603 262.344 -12.0926 262.344 -252.627 GPRESSURE: 48712000 -355.808 -102.323 -91.5618 60.0315 -38.0517 276.156 87.333 297.301 -264.058 PRESSAVG: 48712000 17.1504 -59.8488 8.15259 -59.8488 -7.60589 -62.9572 8.15259 -62.9572 -29.2953 GPRESSAVG: 48712000 17.6422 -59.2868 8.61775 -58.6446 -7.5709 -62.8857 9.7091 -59.8119 -28.8357 TIMING: 48712000 CPU: 65705.3, 0.00850759/step Wall: 65705.3, 0.00850759/step, 3.04383 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48712000 1892.4432 10409.8587 6815.4481 79.7442 -67882.2797 -688.7176 0.0000 0.0000 21705.8589 -27667.6440 306.7365 -49373.5029 -27490.3569 308.8896 -229.1094 -219.3058 311323.9262 -6.5836 -6.2548 LDB: ============= START OF LOAD BALANCING ============== 65710.1 LDB: ============== END OF LOAD BALANCING =============== 65710.1 LDB: =============== DONE WITH MIGRATION ================ 65710.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65710.4 LDB: Largest compute 952 load 0.037999 is 12.8% of average load 0.297859 LDB: Average compute 0.010254 is 3.4% of average load 0.297859 LDB: TIME 65710.4 LOAD: AVG 0.297859 MAX 0.329261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65710.4 LOAD: AVG 0.297859 MAX 0.329261 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65710.4 LOAD: AVG 0.297859 MAX 0.31352 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65710.4 LDB: =============== DONE WITH MIGRATION ================ 65710.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48712500 19.9619 237.419 357.143 237.419 180.709 -365.446 357.143 -365.446 91.9333 GPRESSURE: 48712500 185.897 259.158 268.284 319.76 156.965 -429.584 313.698 -328.242 15.4208 PRESSAVG: 48712500 82.0542 -31.8432 2.26581 -31.8432 -37.3145 -15.0722 2.26581 -15.0722 11.3207 GPRESSAVG: 48712500 82.3775 -30.2816 1.68342 -33.4945 -36.8482 -15.2962 0.230459 -15.4824 10.4446 TIMING: 48712500 CPU: 65709.6, 0.00850756/step Wall: 65709.6, 0.00850756/step, 3.04263 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48712500 1871.1377 10227.7934 6870.3748 91.7676 -68183.8038 -520.1009 0.0000 0.0000 22167.6850 -27475.1461 313.2627 -49642.8311 -27298.0155 309.1015 97.5347 119.4276 309198.9660 18.6868 18.6580 PRESSURE: 48713000 481.808 21.5293 40.1137 21.5293 -356.855 -91.2328 40.1137 -91.2328 3.60952 GPRESSURE: 48713000 448.876 91.0769 50.0961 -248.636 -245.279 -0.292004 100.204 -154.562 47.5568 PRESSAVG: 48713000 62.2705 0.609443 -30.5025 0.609443 -61.3526 -40.5739 -30.5025 -40.5739 21.4275 GPRESSAVG: 48713000 62.6349 0.784103 -27.8869 -0.66737 -59.1302 -39.2363 -31.1776 -40.2086 22.5853 TIMING: 48713000 CPU: 65713.8, 0.0084847/step Wall: 65713.8, 0.0084847/step, 3.03328 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48713000 1881.9226 10361.3548 6871.2300 77.0461 -67689.1124 -571.4600 0.0000 0.0000 21938.8482 -27130.1706 310.0289 -49069.0188 -26958.4382 310.4424 42.8544 83.7180 310688.6246 7.4485 8.6967 PRESSURE: 48713500 474.224 -277.118 303.857 -277.118 -164.248 395.859 303.857 395.859 404.316 GPRESSURE: 48713500 484.786 -390.621 197.829 -248.967 -77.6861 478.934 172.327 375.19 430.839 PRESSAVG: 48713500 -3.9352 29.82 18.1048 29.82 -67.9381 24.2392 18.1048 24.2392 -15.7411 GPRESSAVG: 48713500 -4.38339 30.6094 17.1183 30.9293 -67.014 23.1345 19.0679 23.7832 -15.364 TIMING: 48713500 CPU: 65718, 0.0084244/step Wall: 65718, 0.0084244/step, 3.01055 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48713500 1882.4340 10335.7398 6852.9322 79.2930 -67537.5522 -683.3382 0.0000 0.0000 21995.6844 -27074.8072 310.8321 -49070.4915 -26904.7586 310.2535 238.0973 279.3130 310846.3576 -29.2048 -28.9205 LDB: ============= START OF LOAD BALANCING ============== 65723.6 LDB: ============== END OF LOAD BALANCING =============== 65723.6 LDB: =============== DONE WITH MIGRATION ================ 65723.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65723.9 LDB: Largest compute 754 load 0.039756 is 13.4% of average load 0.297697 LDB: Average compute 0.010241 is 3.4% of average load 0.297697 LDB: TIME 65723.9 LOAD: AVG 0.297697 MAX 0.326779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65723.9 LOAD: AVG 0.297697 MAX 0.326779 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65723.9 LOAD: AVG 0.297697 MAX 0.313 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65723.9 LDB: =============== DONE WITH MIGRATION ================ 65723.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48714000 -611.865 616.799 131.286 616.799 -442.868 -42.5883 131.286 -42.5883 -340.527 GPRESSURE: 48714000 -568.6 411.196 -114.626 614.345 -420.692 -138.911 149.212 51.2775 -361.23 PRESSAVG: 48714000 -9.05714 21.3363 22.4832 21.3363 35.8029 29.6001 22.4832 29.6001 -17.9509 GPRESSAVG: 48714000 -9.21977 20.2318 22.5836 22 35.2845 27.2674 23.1865 29.5188 -17.1964 TIMING: 48714000 CPU: 65722.2, 0.00840685/step Wall: 65722.2, 0.00840685/step, 3.00311 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48714000 1844.4224 10347.3097 6871.4724 96.5157 -67669.6434 -718.4820 0.0000 0.0000 21984.5867 -27243.8185 310.6753 -49228.4052 -27065.5821 310.5226 -465.0865 -450.1739 310761.8584 2.9316 2.9561 PRESSURE: 48714500 -8.77645 -56.1705 -193.636 -56.1705 -631.258 -0.867167 -193.636 -0.867167 -22.8764 GPRESSURE: 48714500 -0.897765 -70.7255 -319.148 -397.818 -423.182 -234.533 -208.818 -188.819 -171.517 PRESSAVG: 48714500 47.2715 -26.2841 12.4696 -26.2841 -71.2141 -91.1268 12.4696 -91.1268 -3.27171 GPRESSAVG: 48714500 46.2442 -28.7198 12.8832 -24.73 -68.573 -90.8657 9.7761 -92.34 -3.71901 TIMING: 48714500 CPU: 65726.4, 0.00846727/step Wall: 65726.4, 0.00846727/step, 3.02352 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48714500 1874.3162 10286.8861 6852.4231 72.8976 -67663.6496 -726.6625 0.0000 0.0000 21826.0101 -27477.7790 308.4344 -49303.7890 -27308.6287 309.6317 -220.9703 -198.5323 310966.7106 -9.0714 -8.6826 WRITING COORDINATES TO DCD FILE AT STEP 48715000 WRITING COORDINATES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48715000 -195.23 -207.093 -196.89 -207.093 -179.677 179.839 -196.89 179.839 118.149 GPRESSURE: 48715000 -227.778 -38.7843 -164.952 -245.38 -90.4717 83.1251 -2.8208 268.538 63.2747 PRESSAVG: 48715000 25.2227 -53.1379 18.5237 -53.1379 -71.1749 7.07187 18.5237 7.07187 -22.7442 GPRESSAVG: 48715000 23.2965 -52.2562 16.9592 -53.9487 -71.5381 7.02601 17.8213 11.5708 -22.2945 TIMING: 48715000 CPU: 65730.7, 0.00844867/step Wall: 65730.7, 0.00844867/step, 3.01571 hours remaining, 3852.460938 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: 48715000 1855.4407 10229.4558 6847.9217 87.5299 -67655.5346 -776.6094 0.0000 0.0000 21875.8922 -27535.9037 309.1393 -49411.7959 -27356.7281 309.1345 -85.5863 -84.9915 311018.7321 -22.8988 -23.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48715000 PRESSURE: 48715500 -496.641 119.216 369.307 119.216 67.3262 -78.3764 369.307 -78.3764 -287.699 GPRESSURE: 48715500 -449.069 88.3792 258.374 98.0302 8.06293 91.4124 82.2067 -33.5025 -266.784 PRESSAVG: 48715500 14.4935 -69.6592 -24.8795 -69.6592 5.43993 24.8401 -24.8795 24.8401 -7.0164 GPRESSAVG: 48715500 15.9947 -70.1582 -23.3873 -69.7701 5.80133 23.7528 -22.3345 23.442 -8.32851 TIMING: 48715500 CPU: 65734.9, 0.00844403/step Wall: 65734.9, 0.00844403/step, 3.01288 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48715500 1893.5184 10328.2030 6925.6162 73.4262 -67840.3389 -766.3452 0.0000 0.0000 21741.0672 -27644.8531 307.2340 -49385.9203 -27472.2410 309.2486 -239.0046 -235.9300 309540.4731 4.3057 4.4892 LDB: ============= START OF LOAD BALANCING ============== 65737.1 LDB: ============== END OF LOAD BALANCING =============== 65737.1 LDB: =============== DONE WITH MIGRATION ================ 65737.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65737.5 LDB: Largest compute 952 load 0.041339 is 13.8% of average load 0.299397 LDB: Average compute 0.010270 is 3.4% of average load 0.299397 LDB: TIME 65737.5 LOAD: AVG 0.299397 MAX 0.323385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65737.5 LOAD: AVG 0.299397 MAX 0.323385 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65737.5 LOAD: AVG 0.299397 MAX 0.315606 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65737.5 LDB: =============== DONE WITH MIGRATION ================ 65737.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48716000 454.495 287.772 -82.2436 287.772 419.252 -3.24769 -82.2436 -3.24769 -681.378 GPRESSURE: 48716000 446.719 35.4599 -31.7113 264.246 504.414 130.126 21.3533 8.15909 -648.898 PRESSAVG: 48716000 -35.677 -16.3678 -13.7163 -16.3678 -44.6088 -1.32957 -13.7163 -1.32957 -8.29421 GPRESSAVG: 48716000 -35.4026 -16.3956 -14.0686 -16.3958 -45.3847 -1.70945 -13.8048 0.706679 -7.71501 TIMING: 48716000 CPU: 65739.1, 0.00845534/step Wall: 65739.1, 0.00845534/step, 3.01574 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48716000 1906.4891 10363.1194 6874.9861 100.0258 -68181.1483 -365.8838 0.0000 0.0000 21891.6013 -27410.8104 309.3613 -49302.4117 -27251.6584 308.4164 64.1230 100.7451 310647.9572 -29.5267 -29.5008 PRESSURE: 48716500 141.395 47.8572 61.7687 47.8572 71.6019 -42.1017 61.7687 -42.1017 128.717 GPRESSURE: 48716500 213.267 -147.923 -117.248 -49.5996 -100.247 67.0576 -28.9723 108.039 196.826 PRESSAVG: 48716500 63.5474 -19.3843 -4.19145 -19.3843 -16.0057 -26.7174 -4.19145 -26.7174 51.2397 GPRESSAVG: 48716500 64.522 -20.3801 -4.65037 -17.0601 -14.536 -25.7898 -6.48261 -27.1999 50.3989 TIMING: 48716500 CPU: 65743.3, 0.00840516/step Wall: 65743.3, 0.00840516/step, 2.99667 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48716500 1840.8054 10463.6050 6876.5885 89.5935 -67879.1171 -538.5474 0.0000 0.0000 21809.1563 -27337.9159 308.1962 -49147.0722 -27183.6959 310.3512 113.9047 103.2819 309524.9346 32.9271 33.4616 PRESSURE: 48717000 -106.33 173.641 123.535 173.641 27.6086 121.762 123.535 121.762 -105.917 GPRESSURE: 48717000 -36.6293 -20.2625 285.464 91.8717 118.502 186.39 253.613 121.347 -195.22 PRESSAVG: 48717000 20.2731 -26.8104 -34.7706 -26.8104 -1.55323 -21.4533 -34.7706 -21.4533 25.122 GPRESSAVG: 48717000 19.8739 -26.967 -32.917 -25.6763 -3.33195 -23.9889 -34.0656 -19.7231 24.902 TIMING: 48717000 CPU: 65747.5, 0.00844242/step Wall: 65747.5, 0.00844242/step, 3.00878 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48717000 1897.6261 10396.5840 6869.1615 73.9850 -67693.8012 -829.9290 0.0000 0.0000 21919.7282 -27366.6455 309.7587 -49286.3737 -27185.8006 310.4096 -61.5459 -37.7825 308596.4619 14.6140 13.8146 LDB: ============= START OF LOAD BALANCING ============== 65750.6 LDB: ============== END OF LOAD BALANCING =============== 65750.6 LDB: =============== DONE WITH MIGRATION ================ 65750.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65751 LDB: Largest compute 2942 load 0.038557 is 12.9% of average load 0.298664 LDB: Average compute 0.010272 is 3.4% of average load 0.298664 LDB: TIME 65751 LOAD: AVG 0.298664 MAX 0.321613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65751 LOAD: AVG 0.298664 MAX 0.321613 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65751 LOAD: AVG 0.298664 MAX 0.314452 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65751 LDB: =============== DONE WITH MIGRATION ================ 65751 Info: useSync: 1 useProxySync: 0 PRESSURE: 48717500 397.519 248.819 215.373 248.819 278.861 168.757 215.373 168.757 375.554 GPRESSURE: 48717500 703.007 36.0278 95.4885 308.602 194.778 119.565 274.054 11.9173 262.065 PRESSAVG: 48717500 -30.8319 -25.3123 33.0964 -25.3123 -20.3136 -28.5274 33.0964 -28.5274 -30.3862 GPRESSAVG: 48717500 -28.8667 -25.2864 30.9323 -26.827 -21.2011 -27.0046 32.4063 -28.9394 -29.8949 TIMING: 48717500 CPU: 65751.7, 0.008393/step Wall: 65751.7, 0.008393/step, 2.99 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48717500 1926.5843 10323.3039 6877.1528 91.6179 -67903.4451 -479.2316 0.0000 0.0000 21909.5393 -27254.4785 309.6148 -49164.0178 -27088.4474 310.5701 350.6446 386.6164 309937.1238 -27.1772 -26.6542 PRESSURE: 48718000 52.61 305.055 -560.212 305.055 315.969 -274.746 -560.212 -274.746 95.4728 GPRESSURE: 48718000 128.072 384.265 -485.071 295.126 255.405 -119.852 -496.994 -206.937 153.164 PRESSAVG: 48718000 1.30535 -31.7028 -30.9882 -31.7028 -66.9987 48.8614 -30.9882 48.8614 -12.1945 GPRESSAVG: 48718000 2.50816 -32.7063 -32.2885 -30.2696 -65.9539 46.7277 -30.0203 48.0542 -12.8832 TIMING: 48718000 CPU: 65755.9, 0.00838913/step Wall: 65755.9, 0.00838913/step, 2.98746 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48718000 1844.3855 10529.2669 6864.2609 89.5601 -67814.8272 -696.6891 0.0000 0.0000 21906.8350 -27277.2080 309.5765 -49184.0430 -27102.9083 311.3622 154.6840 178.8801 310210.6635 -25.9626 -25.4430 PRESSURE: 48718500 -257.597 -158.387 -154.825 -158.387 420.965 -55.4091 -154.825 -55.4091 -87.6376 GPRESSURE: 48718500 -270.037 -182.25 -206.023 33.035 409.347 -13.9932 -66.231 -49.5707 -14.9717 PRESSAVG: 48718500 20.0856 -36.839 -22.5064 -36.839 35.3275 -12.9418 -22.5064 -12.9418 21.1626 GPRESSAVG: 48718500 20.3318 -36.372 -19.2636 -35.7746 37.2601 -11.9424 -21.9457 -14.3996 21.1694 TIMING: 48718500 CPU: 65760.2, 0.00846265/step Wall: 65760.2, 0.00846265/step, 3.01247 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48718500 1893.8682 10395.2453 6869.6889 80.8536 -67800.4472 -564.1069 0.0000 0.0000 21949.1491 -27175.7489 310.1745 -49124.8980 -27006.6254 310.0378 25.2435 41.4464 310208.3089 25.5252 26.2538 LDB: ============= START OF LOAD BALANCING ============== 65764.1 LDB: ============== END OF LOAD BALANCING =============== 65764.1 LDB: =============== DONE WITH MIGRATION ================ 65764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65764.4 LDB: Largest compute 952 load 0.040095 is 13.5% of average load 0.296933 LDB: Average compute 0.010211 is 3.4% of average load 0.296933 LDB: TIME 65764.4 LOAD: AVG 0.296933 MAX 0.322707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65764.4 LOAD: AVG 0.296933 MAX 0.322707 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65764.4 LOAD: AVG 0.296933 MAX 0.312943 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65764.4 LDB: =============== DONE WITH MIGRATION ================ 65764.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48719000 -956.834 -78.894 -227.827 -78.894 41.1944 -313.095 -227.827 -313.095 -131.113 GPRESSURE: 48719000 -782.265 -162.811 -278.003 102.028 -0.128797 -375.667 -270.903 -270.241 -262.889 PRESSAVG: 48719000 -47.4097 -101.037 -56.5653 -101.037 93.8366 52.1574 -56.5653 52.1574 28.455 GPRESSAVG: 48719000 -46.7482 -100.651 -55.0939 -101.636 95.4337 49.9873 -55.8966 52.0077 28.3202 TIMING: 48719000 CPU: 65764.4, 0.00841239/step Wall: 65764.4, 0.00841239/step, 2.99341 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48719000 1792.5667 10340.5477 6892.0399 100.3702 -67813.1327 -805.1263 0.0000 0.0000 22090.4439 -27402.2906 312.1712 -49492.7344 -27223.5445 311.2612 -348.9173 -348.4278 310401.7035 24.9606 25.6686 PRESSURE: 48719500 -147.908 -545.258 -243.891 -545.258 -399.036 -1.19774 -243.891 -1.19774 75.9312 GPRESSURE: 48719500 -320.729 -541.598 -380.979 -572.368 -213.077 -66.9149 10.8857 153.021 52.5039 PRESSAVG: 48719500 -59.5368 -65.8027 -12.3786 -65.8027 38.8889 15.3507 -12.3786 15.3507 14.4913 GPRESSAVG: 48719500 -60.1654 -68.2014 -12.1711 -66.7626 37.6018 16.9981 -11.9663 16.5353 14.8358 TIMING: 48719500 CPU: 65768.6, 0.00836692/step Wall: 65768.6, 0.00836692/step, 2.97607 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48719500 1952.3657 10338.3562 6849.8628 81.9211 -67831.5048 -650.6895 0.0000 0.0000 21854.5553 -27405.1331 308.8378 -49259.6884 -27223.4852 310.5052 -157.0043 -160.4341 310781.3129 -2.0522 -2.5759 WRITING COORDINATES TO DCD FILE AT STEP 48720000 WRITING COORDINATES TO RESTART FILE AT STEP 48720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48720000 -194.604 -156.906 148.991 -156.906 55.3327 -266.364 148.991 -266.364 -502.587 GPRESSURE: 48720000 -147.224 -165.318 319.425 -176.769 87.3843 -24.0604 -29.4419 -69.0834 -437.347 PRESSAVG: 48720000 -29.0839 33.2009 23.6232 33.2009 0.676799 46.0612 23.6232 46.0612 36.5958 GPRESSAVG: 48720000 -26.9303 33.4819 25.396 30.5508 -1.61049 45.6277 22.3509 46.4617 35.5932 TIMING: 48720000 CPU: 65772.8, 0.0085879/step Wall: 65772.8, 0.0085879/step, 3.05348 hours remaining, 3852.460938 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: 48720000 1919.5308 10332.8369 6842.9184 75.2393 -67913.5904 -630.3138 0.0000 0.0000 22111.9420 -27261.4368 312.4750 -49373.3788 -27085.7764 310.5078 -213.9529 -165.7290 310167.3539 2.7296 2.3508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48720000 LDB: ============= START OF LOAD BALANCING ============== 65777.7 LDB: ============== END OF LOAD BALANCING =============== 65777.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65777.7 LDB: ============= START OF LOAD BALANCING ============== 65778 LDB: Largest compute 754 load 0.039831 is 13.4% of average load 0.298321 LDB: Average compute 0.010256 is 3.4% of average load 0.298321 LDB: TIME 65778 LOAD: AVG 0.298321 MAX 0.34108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65778 LOAD: AVG 0.298321 MAX 0.34108 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65778 LOAD: AVG 0.298321 MAX 0.314437 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65778 LDB: =============== DONE WITH MIGRATION ================ 65778 Info: useSync: 1 useProxySync: 0 PRESSURE: 48720500 -84.3557 -40.8532 -122.46 -40.8532 55.6464 -7.30596 -122.46 -7.30596 168.689 GPRESSURE: 48720500 -48.3176 -169.648 -38.3459 47.7557 18.8657 162.156 -75.9203 -49.4817 250.093 PRESSAVG: 48720500 -26.6353 -8.43802 -70.1634 -8.43802 47.2311 27.1629 -70.1634 27.1629 6.61005 GPRESSAVG: 48720500 -27.4297 -9.9473 -70.674 -8.07189 47.3952 27.7649 -70.9518 29.2042 6.44271 TIMING: 48720500 CPU: 65777.1, 0.00856806/step Wall: 65777.1, 0.00856806/step, 3.04523 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48720500 1866.6281 10254.3242 6888.9398 84.2302 -67923.7850 -626.5748 0.0000 0.0000 22041.5586 -27414.6788 311.4804 -49456.2375 -27238.5541 310.4236 46.6597 73.5469 309940.5649 9.0686 8.8028 PRESSURE: 48721000 -121.191 -29.2488 -180.49 -29.2488 -280.151 222.542 -180.49 222.542 277.514 GPRESSURE: 48721000 -31.121 19.3601 -46.6831 71.0387 -307.366 117.295 -284.887 293.512 226.123 PRESSAVG: 48721000 -55.3859 -2.8605 11.3926 -2.8605 25.6262 -56.6437 11.3926 -56.6437 -28.5663 GPRESSAVG: 48721000 -54.1194 -2.03222 11.645 -3.11408 27.1189 -55.4633 8.32655 -57.7653 -27.582 TIMING: 48721000 CPU: 65781.3, 0.00834739/step Wall: 65781.3, 0.00834739/step, 2.96564 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48721000 1921.8403 10287.9271 6815.4231 67.9675 -67689.5225 -774.6433 0.0000 0.0000 21609.5975 -27761.4102 305.3761 -49371.0078 -27597.4508 309.0025 -41.2762 -37.4545 310524.9612 -19.4420 -18.1942 PRESSURE: 48721500 403.503 -567.179 -15.1191 -567.179 343.942 107.299 -15.1191 107.299 55.1271 GPRESSURE: 48721500 339.134 -393.963 -80.9352 -353.357 417.298 82.7302 -55.948 166.561 108.186 PRESSAVG: 48721500 -53.1787 0.184381 -31.9047 0.184381 95.5037 -57.9341 -31.9047 -57.9341 -19.6037 GPRESSAVG: 48721500 -52.321 -2.19476 -32.3129 0.485904 94.1918 -57.2574 -28.8359 -56.2893 -18.8171 TIMING: 48721500 CPU: 65785.5, 0.00839768/step Wall: 65785.5, 0.00839768/step, 2.98234 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48721500 1850.4352 10285.9543 6824.3324 82.6585 -67681.1248 -602.2065 0.0000 0.0000 21958.8562 -27281.0948 310.3117 -49239.9510 -27109.7366 308.4851 267.5241 288.2059 309633.4629 7.5738 7.6846 LDB: ============= START OF LOAD BALANCING ============== 65791.1 LDB: ============== END OF LOAD BALANCING =============== 65791.1 LDB: =============== DONE WITH MIGRATION ================ 65791.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65791.4 LDB: Largest compute 131 load 0.039234 is 13.2% of average load 0.297847 LDB: Average compute 0.010220 is 3.4% of average load 0.297847 LDB: TIME 65791.5 LOAD: AVG 0.297847 MAX 0.324529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65791.5 LOAD: AVG 0.297847 MAX 0.324529 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65791.5 LOAD: AVG 0.297847 MAX 0.313913 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65791.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65791.5 PRESSURE: 48722000 576.601 136.422 -502.512 136.422 431.515 168.41 -502.512 168.41 -222.372 GPRESSURE: 48722000 541.783 20.5812 -570.626 80.3485 484.855 186.846 -298.702 58.6261 -137.452 PRESSAVG: 48722000 -23.2115 -7.84062 -40.801 -7.84062 -62.5572 21.1039 -40.801 21.1039 -6.515 GPRESSAVG: 48722000 -20.3233 -7.06293 -38.2724 -6.90952 -62.243 22.8621 -44.5045 21.5964 -7.42503 TIMING: 48722000 CPU: 65789.7, 0.00845787/step Wall: 65789.7, 0.00845787/step, 3.00254 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48722000 1859.3523 10343.5798 6831.3880 71.0897 -67672.1969 -609.9064 0.0000 0.0000 21986.7627 -27189.9308 310.7060 -49176.6935 -27013.9663 311.0167 261.9144 296.3954 311328.4962 -30.7612 -29.9971 PRESSURE: 48722500 293.132 -282.393 -89.4691 -282.393 135.593 202.192 -89.4691 202.192 -75.1042 GPRESSURE: 48722500 472.401 -366.778 -38.4809 -230.305 -23.7789 176.692 65.5472 276.734 15.5556 PRESSAVG: 48722500 62.6217 2.57353 -27.9617 2.57353 -0.505112 -5.75667 -27.9617 -5.75667 23.3098 GPRESSAVG: 48722500 62.1455 6.2005 -30.0466 -1.19278 1.81257 -7.0775 -25.9705 -3.64995 22.9945 TIMING: 48722500 CPU: 65793.9, 0.00838802/step Wall: 65793.9, 0.00838802/step, 2.97658 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48722500 1835.2066 10324.8104 6840.2740 75.3304 -67713.5689 -761.3898 0.0000 0.0000 21971.9418 -27427.3955 310.4966 -49399.3373 -27255.1015 309.3159 117.8738 154.7259 309735.2723 28.4755 28.9842 PRESSURE: 48723000 414.127 49.8308 68.9094 49.8308 -41.6451 113.447 68.9094 113.447 -267.289 GPRESSURE: 48723000 533.137 154.247 73.494 137.55 -24.8529 24.2747 -149.775 93.4716 -321.932 PRESSAVG: 48723000 68.6459 -3.4545 98.5764 -3.4545 -91.5832 -31.9114 98.5764 -31.9114 9.67026 GPRESSAVG: 48723000 70.6042 -4.3121 96.2243 -2.36201 -93.3728 -30.0729 96.707 -33.1459 6.18372 TIMING: 48723000 CPU: 65798.1, 0.0083879/step Wall: 65798.1, 0.0083879/step, 2.97538 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48723000 1846.2507 10396.1423 6887.0145 87.7626 -68078.7163 -524.8941 0.0000 0.0000 21955.3319 -27431.1083 310.2619 -49386.4403 -27257.3433 310.0866 35.0645 62.1173 310536.5104 -4.4223 -5.5283 PRESSURE: 48723500 -163.311 229.859 -110.255 229.859 74.2321 73.7276 -110.255 73.7276 -618.508 GPRESSURE: 48723500 -249.294 285.636 -109.24 42.5996 107.655 -110.273 51.7511 223.631 -438.521 PRESSAVG: 48723500 65.456 1.66736 32.5623 1.66736 27.5446 -6.11065 32.5623 -6.11065 -5.49723 GPRESSAVG: 48723500 66.402 1.41969 33.4915 0.248463 26.2941 -7.396 34.4982 -7.58626 -5.72198 TIMING: 48723500 CPU: 65802.3, 0.00836599/step Wall: 65802.3, 0.00836598/step, 2.96644 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48723500 1910.2908 10381.3099 6852.2215 86.3073 -67958.4287 -597.5937 0.0000 0.0000 21852.2728 -27473.6202 308.8055 -49325.8930 -27304.2591 309.5439 -235.8624 -193.3866 310289.2005 29.1678 28.9914 LDB: ============= START OF LOAD BALANCING ============== 65804.5 LDB: ============== END OF LOAD BALANCING =============== 65804.5 LDB: =============== DONE WITH MIGRATION ================ 65804.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65804.9 LDB: Largest compute 131 load 0.040871 is 13.7% of average load 0.298146 LDB: Average compute 0.010235 is 3.4% of average load 0.298146 LDB: TIME 65804.9 LOAD: AVG 0.298146 MAX 0.319471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65804.9 LOAD: AVG 0.298146 MAX 0.319471 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65804.9 LOAD: AVG 0.298146 MAX 0.314475 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65804.9 LDB: =============== DONE WITH MIGRATION ================ 65804.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48724000 -196.458 -146.295 -5.85531 -146.295 -425.342 131.406 -5.85531 131.406 -377.415 GPRESSURE: 48724000 -215.483 -259.483 -20.339 -56.3687 -384.982 179.225 -14.1982 242.382 -352.233 PRESSAVG: 48724000 47.7009 35.6892 40.457 35.6892 -68.4021 31.9629 40.457 31.9629 -1.45285 GPRESSAVG: 48724000 45.7604 35.972 41.4387 34.0318 -68.4597 32.9452 40.4381 32.5608 -0.622855 TIMING: 48724000 CPU: 65806.5, 0.00839783/step Wall: 65806.5, 0.00839783/step, 2.97656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48724000 1878.5879 10361.0376 6816.7173 90.9011 -67801.7096 -792.8167 0.0000 0.0000 22050.3671 -27396.9152 311.6049 -49447.2823 -27221.1452 310.1211 -333.0719 -317.5662 309502.3078 -7.3847 -7.7741 PRESSURE: 48724500 417.566 306.541 56.0991 306.541 -436.93 -68.3202 56.0991 -68.3202 -638.199 GPRESSURE: 48724500 296.945 135.82 -84.5091 132.562 -326.485 -32.2606 -65.877 -46.3736 -510.192 PRESSAVG: 48724500 -10.3796 3.87436 39.5092 3.87436 -32.2098 16.7071 39.5092 16.7071 10.5182 GPRESSAVG: 48724500 -8.6277 3.86409 41.7156 2.8483 -32.6953 17.7176 38.2617 13.8147 9.51111 TIMING: 48724500 CPU: 65810.7, 0.00841255/step Wall: 65810.7, 0.00841255/step, 2.98061 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48724500 1922.7431 10449.9911 6812.4157 85.0711 -67621.6788 -708.7478 0.0000 0.0000 21929.2503 -27130.9552 309.8933 -49060.2055 -26950.8066 310.3903 -219.1876 -179.9105 310060.9190 -10.6904 -10.6040 WRITING COORDINATES TO DCD FILE AT STEP 48725000 WRITING COORDINATES TO RESTART FILE AT STEP 48725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48725000 221.918 435.232 214.068 435.232 536.631 55.9021 214.068 55.9021 -276.793 GPRESSURE: 48725000 279.575 261.06 174.297 297.349 441.138 180.373 212.533 47.8889 -208.295 PRESSAVG: 48725000 17.0898 46.1295 2.41336 46.1295 -55.6936 -5.7479 2.41336 -5.7479 17.1602 GPRESSAVG: 48725000 18.1253 45.3467 2.47326 45.8447 -55.3601 -6.93927 3.25141 -3.11447 17.1962 TIMING: 48725000 CPU: 65814.9, 0.00843382/step Wall: 65814.9, 0.00843382/step, 2.98698 hours remaining, 3852.460938 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: 48725000 1870.4475 10520.9138 6835.0441 86.9981 -67832.1165 -535.1767 0.0000 0.0000 21898.5978 -27155.2919 309.4601 -49053.8897 -26988.6153 310.8490 160.5855 170.8062 310277.8827 -7.1479 -6.6795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48725000 LDB: ============= START OF LOAD BALANCING ============== 65818 LDB: ============== END OF LOAD BALANCING =============== 65818 LDB: =============== DONE WITH MIGRATION ================ 65818 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65818.4 LDB: Largest compute 2884 load 0.037662 is 12.6% of average load 0.298500 LDB: Average compute 0.010239 is 3.4% of average load 0.298500 LDB: TIME 65818.4 LOAD: AVG 0.2985 MAX 0.325187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65818.4 LOAD: AVG 0.2985 MAX 0.325187 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65818.4 LOAD: AVG 0.2985 MAX 0.313839 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65818.4 LDB: =============== DONE WITH MIGRATION ================ 65818.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48725500 191.219 202.665 -421.414 202.665 494.659 36.9432 -421.414 36.9432 182.4 GPRESSURE: 48725500 332.109 12.887 -452.881 11.2137 286.822 57.851 -206.171 -231.345 241.652 PRESSAVG: 48725500 -61.0458 -0.830026 -28.0359 -0.830026 47.1275 -41.4753 -28.0359 -41.4753 28.4959 GPRESSAVG: 48725500 -60.8402 -0.904715 -29.8293 -0.114285 48.1263 -40.3492 -27.5257 -42.9879 27.6213 TIMING: 48725500 CPU: 65819.2, 0.00848012/step Wall: 65819.2, 0.00848012/step, 3.0022 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48725500 1863.3305 10581.0368 6845.4732 85.3481 -68013.5939 -527.3309 0.0000 0.0000 21893.7569 -27271.9792 309.3917 -49165.7361 -27114.7023 309.7021 289.4259 286.8607 309935.6358 4.8592 4.9691 PRESSURE: 48726000 -396.164 149.196 -11.2928 149.196 -38.7082 -104.431 -11.2928 -104.431 -817.375 GPRESSURE: 48726000 -308.002 98.2572 79.9934 -67.4982 14.4607 -50.3049 -11.2174 45.3744 -830.34 PRESSAVG: 48726000 -13.6854 -13.4443 -66.6885 -13.4443 42.9679 -13.3033 -66.6885 -13.3033 -16.6877 GPRESSAVG: 48726000 -12.8775 -10.9205 -65.7543 -15.3861 44.2307 -13.6289 -67.5157 -13.3362 -16.8348 TIMING: 48726000 CPU: 65823.4, 0.00844029/step Wall: 65823.4, 0.00844029/step, 2.98693 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48726000 1885.1509 10330.4291 6811.9468 95.0553 -67915.2157 -654.1896 0.0000 0.0000 21943.7551 -27503.0682 310.0983 -49446.8233 -27325.6384 309.5460 -417.4155 -374.6271 311346.7520 4.1982 4.8395 PRESSURE: 48726500 -492.373 -181.799 31.8366 -181.799 -9.73 118.693 31.8366 118.693 -426.096 GPRESSURE: 48726500 -444.324 -183.955 113.823 -120.467 -9.80677 179.863 -55.1457 255.794 -421.1 PRESSAVG: 48726500 18.9457 -17.8317 12.096 -17.8317 3.47642 38.4188 12.096 38.4188 -11.0927 GPRESSAVG: 48726500 17.8631 -18.7013 11.6896 -19.8002 4.35257 35.6999 12.3116 35.9017 -12.0018 TIMING: 48726500 CPU: 65827.6, 0.00843947/step Wall: 65827.6, 0.00843947/step, 2.98546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48726500 1891.0273 10371.4707 6902.7273 80.2848 -67919.4897 -711.0103 0.0000 0.0000 21944.9506 -27440.0393 310.1152 -49384.9899 -27277.3665 309.0054 -309.3997 -291.7435 309598.8712 3.7765 3.4046 LDB: ============= START OF LOAD BALANCING ============== 65831.5 LDB: ============== END OF LOAD BALANCING =============== 65831.5 LDB: =============== DONE WITH MIGRATION ================ 65831.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65831.9 LDB: Largest compute 754 load 0.039559 is 13.3% of average load 0.298437 LDB: Average compute 0.010260 is 3.4% of average load 0.298437 LDB: TIME 65831.9 LOAD: AVG 0.298437 MAX 0.325286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65831.9 LOAD: AVG 0.298437 MAX 0.325286 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65831.9 LOAD: AVG 0.298437 MAX 0.314536 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65831.9 LDB: =============== DONE WITH MIGRATION ================ 65831.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48727000 125.938 -109.188 179.063 -109.188 -173.95 301.815 179.063 301.815 131.906 GPRESSURE: 48727000 145.393 74.0008 217.385 -150.26 -36.9665 10.0339 245.072 93.2289 34.0534 PRESSAVG: 48727000 65.3843 7.15949 -41.0379 7.15949 -20.5783 -68.3083 -41.0379 -68.3083 15.8748 GPRESSAVG: 48727000 64.8006 6.51086 -39.2574 8.3996 -20.891 -66.2193 -41.4815 -67.8251 14.9978 TIMING: 48727000 CPU: 65831.8, 0.00841571/step Wall: 65831.8, 0.00841571/step, 2.97589 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48727000 1853.1251 10242.9572 6827.9500 88.0960 -67824.0097 -683.5194 0.0000 0.0000 22171.1292 -27324.2718 313.3114 -49495.4010 -27153.2172 309.6434 27.9645 47.4931 309959.1659 20.2269 19.6358 PRESSURE: 48727500 68.4687 -3.6677 -24.7198 -3.6677 -596.162 -80.8558 -24.7198 -80.8558 -349.771 GPRESSURE: 48727500 -5.00983 -86.183 -20.4155 8.70512 -490.332 -159.809 -145.435 -103.772 -400.953 PRESSAVG: 48727500 29.5975 12.5353 -54.3946 12.5353 -41.55 -73.4832 -54.3946 -73.4832 6.42402 GPRESSAVG: 48727500 29.7837 13.2218 -53.3996 12.94 -41.4418 -73.347 -58.231 -73.6307 7.70235 TIMING: 48727500 CPU: 65836, 0.00844183/step Wall: 65836, 0.00844183/step, 2.98395 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48727500 1842.5267 10394.0217 6854.5175 102.9551 -67660.2882 -667.5352 0.0000 0.0000 21753.9840 -27379.8185 307.4165 -49133.8024 -27210.7018 309.5072 -292.4880 -298.7651 309583.6136 -1.8428 -1.3186 PRESSURE: 48728000 -149.491 -174.141 29.5848 -174.141 -55.185 198.396 29.5848 198.396 -140.719 GPRESSURE: 48728000 -24.4076 -72.0884 -58.2622 -159.621 -82.3 75.4855 -52.7723 264.542 -164.734 PRESSAVG: 48728000 -8.9417 -17.4036 35.8493 -17.4036 48.6693 -40.9935 35.8493 -40.9935 6.37058 GPRESSAVG: 48728000 -8.3629 -16.5575 36.4267 -16.5705 45.6508 -41.4931 37.6782 -40.4469 5.95754 TIMING: 48728000 CPU: 65840.2, 0.00841871/step Wall: 65840.2, 0.00841871/step, 2.97461 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48728000 1874.5922 10416.6389 6862.1453 75.6817 -67568.3668 -742.1599 0.0000 0.0000 21888.6053 -27192.8632 309.3189 -49081.4685 -27023.1294 310.3710 -115.1318 -90.4806 310395.8835 15.3661 14.4151 LDB: ============= START OF LOAD BALANCING ============== 65845 LDB: ============== END OF LOAD BALANCING =============== 65845 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65845 LDB: ============= START OF LOAD BALANCING ============== 65845.4 LDB: Largest compute 754 load 0.039412 is 13.2% of average load 0.298967 LDB: Average compute 0.010224 is 3.4% of average load 0.298967 LDB: TIME 65845.4 LOAD: AVG 0.298967 MAX 0.326807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65845.4 LOAD: AVG 0.298967 MAX 0.326807 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65845.4 LOAD: AVG 0.298967 MAX 0.315345 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65845.4 LDB: =============== DONE WITH MIGRATION ================ 65845.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48728500 419.136 327.656 -12.6944 327.656 344.75 180.828 -12.6944 180.828 25.9692 GPRESSURE: 48728500 399.133 301.881 -77.4241 447.718 302.372 278.942 133.257 -91.5332 134.339 PRESSAVG: 48728500 5.25832 -56.2966 -24.3074 -56.2966 32.6498 -21.1443 -24.3074 -21.1443 4.88157 GPRESSAVG: 48728500 5.1063 -57.449 -23.5347 -56.0997 34.031 -21.9896 -25.0951 -22.7663 4.35089 TIMING: 48728500 CPU: 65844.5, 0.00846664/step Wall: 65844.5, 0.00846664/step, 2.99037 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48728500 1766.0270 10368.7169 6782.8456 82.6375 -67761.4340 -640.4130 0.0000 0.0000 21859.4433 -27542.1768 308.9068 -49401.6201 -27375.0379 309.4232 263.2853 278.6145 310744.6603 14.2632 14.4961 PRESSURE: 48729000 -779.882 13.7217 -347.265 13.7217 -492.126 -149.637 -347.265 -149.637 166.446 GPRESSURE: 48729000 -693.664 -95.2137 -376.698 -141.668 -468.614 -272.368 -336.119 -65.5737 21.837 PRESSAVG: 48729000 -3.0646 5.07826 -60.239 5.07826 8.93458 -20.9525 -60.239 -20.9525 26.4762 GPRESSAVG: 48729000 -1.44778 4.92318 -60.4126 4.9109 7.79016 -19.6624 -60.05 -23.5692 25.8942 TIMING: 48729000 CPU: 65848.7, 0.00840345/step Wall: 65848.7, 0.00840345/step, 2.96688 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48729000 1897.5326 10451.5377 6828.4438 87.5896 -67589.4992 -755.3810 0.0000 0.0000 21814.6737 -27265.1028 308.2742 -49079.7765 -27100.0416 309.3492 -368.5207 -380.1468 312061.2947 10.7821 10.7455 PRESSURE: 48729500 46.4834 35.5659 43.8416 35.5659 112.791 -44.2553 43.8416 -44.2553 -384.395 GPRESSURE: 48729500 19.7702 130.406 53.8232 147.272 206.633 -48.9054 53.4329 16.435 -378.654 PRESSAVG: 48729500 -3.19382 -15.9931 2.46586 -15.9931 37.5501 34.259 2.46586 34.259 -7.46834 GPRESSAVG: 48729500 -5.57792 -17.7938 3.19013 -13.61 36.7352 34.3774 0.246262 34.2515 -7.40807 TIMING: 48729500 CPU: 65852.9, 0.00841248/step Wall: 65852.9, 0.00841248/step, 2.96891 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48729500 1862.9705 10439.0354 6799.3872 69.5138 -68024.0552 -722.8634 0.0000 0.0000 22326.3727 -27249.6391 315.5052 -49576.0118 -27061.9782 310.6842 -75.0403 -50.7501 309011.2098 8.9627 7.9164 LDB: ============= START OF LOAD BALANCING ============== 65858.5 LDB: ============== END OF LOAD BALANCING =============== 65858.5 LDB: =============== DONE WITH MIGRATION ================ 65858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65858.8 LDB: Largest compute 754 load 0.039032 is 13.1% of average load 0.298547 LDB: Average compute 0.010252 is 3.4% of average load 0.298547 LDB: TIME 65858.8 LOAD: AVG 0.298547 MAX 0.326048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65858.8 LOAD: AVG 0.298547 MAX 0.326048 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65858.8 LOAD: AVG 0.298547 MAX 0.314914 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65858.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65858.8 WRITING COORDINATES TO DCD FILE AT STEP 48730000 WRITING COORDINATES TO RESTART FILE AT STEP 48730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48730000 -239.064 113.716 154.565 113.716 -322.416 -299.177 154.565 -299.177 195.893 GPRESSURE: 48730000 -221.746 217.238 225.499 218.038 -303.726 -348.773 154.594 -294.024 187.265 PRESSAVG: 48730000 -30.4964 53.8219 48.0234 53.8219 5.43469 -77.8145 48.0234 -77.8145 -8.93433 GPRESSAVG: 48730000 -30.8516 55.7318 47.7598 51.2111 5.26054 -78.3471 46.668 -77.0344 -7.88571 TIMING: 48730000 CPU: 65857.1, 0.00846043/step Wall: 65857.1, 0.00846043/step, 2.98465 hours remaining, 3852.460938 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: 48730000 1900.8108 10439.7184 6856.1566 102.5120 -67715.7477 -745.6681 0.0000 0.0000 21955.6486 -27206.5693 310.2664 -49162.2179 -27026.5496 311.3907 -121.8623 -112.7356 310086.4347 -11.3320 -11.1589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48730000 PRESSURE: 48730500 -157.626 72.9422 -306.663 72.9422 226.175 296.742 -306.663 296.742 -748.586 GPRESSURE: 48730500 -216.148 154.597 -359.38 29.913 138.817 184.361 -314.263 110.709 -528.235 PRESSAVG: 48730500 -4.02676 -21.5303 14.7929 -21.5303 34.7307 -0.0944651 14.7929 -0.0944651 24.4183 GPRESSAVG: 48730500 -3.20991 -23.7813 15.5302 -20.3009 34.7525 -1.33854 16.2079 -2.30252 23.8999 TIMING: 48730500 CPU: 65861.4, 0.00855062/step Wall: 65861.4, 0.00855062/step, 3.01528 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48730500 1853.8013 10399.6680 6893.7052 101.4746 -67679.5847 -812.6599 0.0000 0.0000 21926.8261 -27316.7695 309.8591 -49243.5956 -27142.4965 311.3475 -226.6792 -201.8553 311215.2154 18.3741 18.4808 PRESSURE: 48731000 634.296 35.9499 245.279 35.9499 606.622 -271.479 245.279 -271.479 814.534 GPRESSURE: 48731000 636.992 -23.204 114.35 -42.6962 556.474 -200.98 289.333 -519.689 902.082 PRESSAVG: 48731000 -40.7028 26.9324 59.6128 26.9324 41.2998 13.0812 59.6128 13.0812 0.182919 GPRESSAVG: 48731000 -41.8666 26.3804 59.9841 26.8747 42.8044 13.9106 58.5965 14.9165 -0.741685 TIMING: 48731000 CPU: 65865.6, 0.00843928/step Wall: 65865.6, 0.00843928/step, 2.97485 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48731000 1899.2095 10380.1977 6861.8071 90.0767 -67884.6630 -590.0283 0.0000 0.0000 21849.3551 -27394.0452 308.7643 -49243.4003 -27230.2610 310.9500 685.1505 698.5161 310070.9598 0.2600 0.0654 PRESSURE: 48731500 -745.77 58.5144 -180.645 58.5144 -576.479 -10.1635 -180.645 -10.1635 -598.231 GPRESSURE: 48731500 -682.303 -54.0717 -334.582 138.549 -504.672 8.33996 24.0504 19.4238 -709.678 PRESSAVG: 48731500 -11.8706 -9.60808 6.69001 -9.60808 13.5802 -45.0904 6.69001 -45.0904 1.91455 GPRESSAVG: 48731500 -9.98027 -9.1736 6.65159 -11.0628 13.2249 -46.5382 6.75075 -44.9619 2.32379 TIMING: 48731500 CPU: 65869.9, 0.00851394/step Wall: 65869.9, 0.00851394/step, 2.99998 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48731500 1924.5691 10383.7702 6814.9500 82.9455 -67653.7748 -881.9942 0.0000 0.0000 22030.8688 -27298.6654 311.3293 -49329.5343 -27124.1670 310.9457 -640.1599 -632.2177 311048.4894 1.2080 1.8561 LDB: ============= START OF LOAD BALANCING ============== 65872.1 LDB: ============== END OF LOAD BALANCING =============== 65872.1 LDB: =============== DONE WITH MIGRATION ================ 65872.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65872.4 LDB: Largest compute 754 load 0.039561 is 13.3% of average load 0.298500 LDB: Average compute 0.010251 is 3.4% of average load 0.298500 LDB: TIME 65872.4 LOAD: AVG 0.2985 MAX 0.320242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65872.4 LOAD: AVG 0.2985 MAX 0.320242 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65872.5 LOAD: AVG 0.2985 MAX 0.314549 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65872.5 LDB: =============== DONE WITH MIGRATION ================ 65872.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48732000 -68.1709 90.6935 242.168 90.6935 516.281 112.209 242.168 112.209 302.003 GPRESSURE: 48732000 -34.422 -33.4175 134.627 -18.8722 604.861 91.0318 351.356 -99.0877 177.212 PRESSAVG: 48732000 31.5848 9.25136 31.8968 9.25136 20.5298 -38.0214 31.8968 -38.0214 8.78562 GPRESSAVG: 48732000 33.3254 7.95967 30.005 10.1419 18.5411 -39.6012 34.3703 -40.2806 9.87136 TIMING: 48732000 CPU: 65874.1, 0.00846094/step Wall: 65874.1, 0.00846094/step, 2.98013 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48732000 1861.2474 10359.5333 6847.3588 73.1206 -68046.3987 -510.8121 0.0000 0.0000 22020.8862 -27395.0646 311.1883 -49415.9508 -27210.0900 310.5502 250.0378 249.2169 309691.2104 20.3001 20.5793 PRESSURE: 48732500 455.268 -106.561 -80.793 -106.561 -525.074 216.351 -80.793 216.351 1.79096 GPRESSURE: 48732500 325.268 -41.1797 -202.83 -47.815 -237.002 165.375 14.4282 302.908 -84.7825 PRESSAVG: 48732500 4.44937 -3.89144 -40.8936 -3.89144 -31.7667 56.4837 -40.8936 56.4837 -1.74612 GPRESSAVG: 48732500 3.08509 -4.30634 -39.3155 -2.75121 -29.5152 61.0512 -42.0693 58.1552 -2.05113 TIMING: 48732500 CPU: 65878.3, 0.00843943/step Wall: 65878.3, 0.00843943/step, 2.97138 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48732500 1886.2589 10275.8926 6855.4880 79.5115 -67841.6775 -637.7717 0.0000 0.0000 21593.0787 -27789.2194 305.1427 -49382.2981 -27623.5271 308.3470 -22.6716 1.1610 311085.6491 -9.6878 -9.4938 PRESSURE: 48733000 -63.3495 94.5286 91.9979 94.5286 155.061 -337.343 91.9979 -337.343 54.0732 GPRESSURE: 48733000 -168.828 215.961 138.422 116.999 268.918 -329.859 133.404 -259.043 44.9177 PRESSAVG: 48733000 -31.3264 -26.9767 -0.721635 -26.9767 15.9074 15.8177 -0.721635 15.8177 12.6968 GPRESSAVG: 48733000 -33.0202 -23.8844 -1.98751 -27.5775 15.6153 17.3993 1.0791 14.3744 11.9176 TIMING: 48733000 CPU: 65882.5, 0.00840361/step Wall: 65882.5, 0.00840361/step, 2.9576 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48733000 1887.5318 10415.9466 6799.2272 74.2109 -67835.8387 -614.6395 0.0000 0.0000 21865.0668 -27408.4950 308.9863 -49273.5618 -27240.3014 308.3652 48.5949 48.3360 310171.7534 -0.9074 -1.8291 LDB: ============= START OF LOAD BALANCING ============== 65885.6 LDB: ============== END OF LOAD BALANCING =============== 65885.6 LDB: =============== DONE WITH MIGRATION ================ 65885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65885.9 LDB: Largest compute 754 load 0.039871 is 13.4% of average load 0.298254 LDB: Average compute 0.010229 is 3.4% of average load 0.298254 LDB: TIME 65885.9 LOAD: AVG 0.298254 MAX 0.323198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65885.9 LOAD: AVG 0.298254 MAX 0.323198 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65885.9 LOAD: AVG 0.298254 MAX 0.314402 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65885.9 LDB: =============== DONE WITH MIGRATION ================ 65885.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48733500 -159.79 -291.803 362.691 -291.803 -207.038 37.5346 362.691 37.5346 157.82 GPRESSURE: 48733500 63.4419 -262.095 279.609 -254.683 -174.559 122.406 396.943 143.897 -44.5626 PRESSAVG: 48733500 -48.0468 13.2689 -6.65777 13.2689 38.589 58.5724 -6.65777 58.5724 15.3108 GPRESSAVG: 48733500 -47.3023 14.7055 -5.53753 12.7627 37.2234 56.7874 -10.053 59.0344 16.7464 TIMING: 48733500 CPU: 65886.7, 0.00839238/step Wall: 65886.7, 0.00839238/step, 2.95249 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48733500 1924.5197 10279.8381 6883.1483 88.6902 -67938.1157 -600.4600 0.0000 0.0000 22024.2345 -27338.1449 311.2356 -49362.3794 -27169.1740 309.4037 -69.6695 -51.8934 310624.4560 1.9510 2.2225 PRESSURE: 48734000 -658.063 514.308 275.854 514.308 -44.1014 -16.3811 275.854 -16.3811 -190.406 GPRESSURE: 48734000 -462.553 213.074 289.604 221.509 -104.19 -88.0413 510.525 90.139 -223.23 PRESSAVG: 48734000 -28.7192 22.0561 12.3441 22.0561 9.04393 12.644 12.3441 12.644 7.79469 GPRESSAVG: 48734000 -29.1605 20.888 13.126 21.0299 8.0829 13.0596 15.5428 12.1992 8.91999 TIMING: 48734000 CPU: 65890.9, 0.00838215/step Wall: 65890.9, 0.00838214/step, 2.94772 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48734000 1867.1231 10356.6519 6890.5278 87.8383 -67852.9056 -493.2702 0.0000 0.0000 22022.2285 -27121.8061 311.2072 -49144.0346 -26954.0796 310.5739 -297.5235 -263.3241 312833.7073 -3.9602 -4.0525 PRESSURE: 48734500 14.4701 85.4077 -60.2876 85.4077 -394.263 -264.304 -60.2876 -264.304 102.494 GPRESSURE: 48734500 -71.2985 167.381 -125.448 120.079 -205.488 -209.928 -51.5713 -267.345 56.5239 PRESSAVG: 48734500 -53.5937 -85.9015 7.81151 -85.9015 -48.3065 -12.8312 7.81151 -12.8312 -4.48227 GPRESSAVG: 48734500 -53.039 -83.7145 7.15799 -85.846 -45.8238 -12.1949 6.25029 -10.7846 -6.23307 TIMING: 48734500 CPU: 65895.1, 0.00836888/step Wall: 65895.1, 0.00836888/step, 2.94189 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48734500 1826.8028 10407.3143 6871.1143 84.6344 -67758.8805 -490.0525 0.0000 0.0000 22036.2934 -27022.7738 311.4060 -49059.0672 -26859.4721 310.5837 -92.4331 -73.4208 311949.9992 -35.4608 -35.0319 LDB: ============= START OF LOAD BALANCING ============== 65899 LDB: ============== END OF LOAD BALANCING =============== 65899 LDB: =============== DONE WITH MIGRATION ================ 65899 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65899.3 LDB: Largest compute 3186 load 0.038064 is 12.8% of average load 0.297049 LDB: Average compute 0.010184 is 3.4% of average load 0.297049 LDB: TIME 65899.3 LOAD: AVG 0.297049 MAX 0.322904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65899.3 LOAD: AVG 0.297049 MAX 0.322904 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65899.3 LOAD: AVG 0.297049 MAX 0.312963 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65899.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65899.3 WRITING COORDINATES TO DCD FILE AT STEP 48735000 WRITING COORDINATES TO RESTART FILE AT STEP 48735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48735000 -600.7 3.79122 -127.197 3.79122 -501.279 -185.609 -127.197 -185.609 -319.889 GPRESSURE: 48735000 -656.207 -33.2258 -93.9806 18.0623 -442.508 -184.18 24.0031 -276.462 -341.128 PRESSAVG: 48735000 8.67296 -70.3887 19.9734 -70.3887 15.602 -43.1061 19.9734 -43.1061 31.4298 GPRESSAVG: 48735000 8.12525 -72.0053 20.2944 -71.2938 16.0352 -42.6945 21.2207 -42.0557 31.7874 TIMING: 48735000 CPU: 65899.3, 0.00840978/step Wall: 65899.3, 0.00840978/step, 2.9551 hours remaining, 3852.460938 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: 48735000 1892.3957 10359.7007 6873.6558 95.0488 -67839.3858 -751.7360 0.0000 0.0000 22029.1930 -27341.1277 311.3057 -49370.3208 -27171.8811 310.7379 -473.9559 -479.9476 312323.4419 18.5683 18.6493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48735000 PRESSURE: 48735500 -235.164 222.415 -83.8922 222.415 -573.196 269.482 -83.8922 269.482 -637.832 GPRESSURE: 48735500 -257.121 151.579 39.1918 322.294 -411.442 252.529 -63.697 67.8775 -684.292 PRESSAVG: 48735500 54.6333 -27.7067 39.2239 -27.7067 -19.5018 2.24923 39.2239 2.24923 -1.32565 GPRESSAVG: 48735500 55.4183 -27.709 36.9249 -28.0947 -20.8327 1.24216 39.8913 2.8863 -2.03373 TIMING: 48735500 CPU: 65903.5, 0.0084076/step Wall: 65903.5, 0.0084076/step, 2.95317 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48735500 1945.7274 10461.5532 6883.6266 87.1857 -67807.7145 -480.0207 0.0000 0.0000 22037.0214 -26872.6210 311.4163 -48909.6423 -26701.0112 310.3649 -482.0640 -450.9517 312225.5494 11.2686 10.8506 PRESSURE: 48736000 383.603 -92.0611 82.3176 -92.0611 -331.868 -333.713 82.3176 -333.713 709.013 GPRESSURE: 48736000 390.484 -43.6761 289.892 -15.4907 -313.382 -404.737 130.73 -233.159 638.992 PRESSAVG: 48736000 -4.60935 -42.5653 26.7106 -42.5653 8.3238 -15.2662 26.7106 -15.2662 -22.087 GPRESSAVG: 48736000 -4.17054 -43.5863 27.5148 -41.2851 7.09293 -16.0387 27.1703 -15.9234 -20.8186 TIMING: 48736000 CPU: 65907.7, 0.00842609/step Wall: 65907.7, 0.00842609/step, 2.95849 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48736000 1845.2378 10429.8723 6855.2826 76.6313 -67864.4701 -449.9683 0.0000 0.0000 21970.9390 -27136.4754 310.4824 -49107.4144 -26964.5175 312.0792 253.5825 238.6981 311107.9882 -6.1242 -5.9654 LDB: ============= START OF LOAD BALANCING ============== 65912.5 LDB: ============== END OF LOAD BALANCING =============== 65912.5 LDB: =============== DONE WITH MIGRATION ================ 65912.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65912.8 LDB: Largest compute 754 load 0.037814 is 12.7% of average load 0.296744 LDB: Average compute 0.010171 is 3.4% of average load 0.296744 LDB: TIME 65912.8 LOAD: AVG 0.296744 MAX 0.317967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65912.8 LOAD: AVG 0.296744 MAX 0.317967 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65912.8 LOAD: AVG 0.296744 MAX 0.312617 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65912.8 LDB: =============== DONE WITH MIGRATION ================ 65912.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48736500 -295.858 -21.3042 125.286 -21.3042 810.289 -144.255 125.286 -144.255 -530.343 GPRESSURE: 48736500 -317.124 101.687 -161.385 -306.523 752.157 -162.605 6.69995 -196.512 -329.986 PRESSAVG: 48736500 -12.8429 -35.5379 30.4043 -35.5379 16.4178 13.656 30.4043 13.656 2.99689 GPRESSAVG: 48736500 -15.1861 -38.6481 31.4284 -36.2698 17.316 13.6408 29.3278 12.0485 2.70578 TIMING: 48736500 CPU: 65911.9, 0.00842308/step Wall: 65911.9, 0.00842308/step, 2.95627 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48736500 1901.4800 10324.4992 6903.5118 79.2410 -67771.7657 -609.7959 0.0000 0.0000 22006.9803 -27165.8494 310.9918 -49172.8296 -26993.0004 310.8457 -5.3039 35.0158 311866.4714 2.1906 1.6119 PRESSURE: 48737000 -174.352 86.1914 -462.331 86.1914 722.314 192.217 -462.331 192.217 313.214 GPRESSURE: 48737000 -136.611 250.788 -487.346 -3.50172 792.798 192.291 -344.115 212.706 263.66 PRESSAVG: 48737000 -56.1426 -67.4452 26.2319 -67.4452 20.0593 -2.40633 26.2319 -2.40633 -35.0247 GPRESSAVG: 48737000 -55.1362 -63.9475 24.6214 -68.3237 18.9228 -2.6649 24.3586 -2.28474 -35.8029 TIMING: 48737000 CPU: 65916.1, 0.00832809/step Wall: 65916.1, 0.00832809/step, 2.92177 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48737000 1827.8677 10389.0062 6848.1700 77.8225 -68026.4851 -379.0859 0.0000 0.0000 21924.6646 -27338.0400 309.8285 -49262.7047 -27166.0981 309.8801 287.0583 306.6155 312715.6088 -23.7026 -24.0055 PRESSURE: 48737500 -698.577 -140.893 437.333 -140.893 -26.5796 28.0432 437.333 28.0432 -87.8149 GPRESSURE: 48737500 -566.455 -96.9967 360.126 33.3075 69.9444 -92.0973 465.868 256.729 -241.338 PRESSAVG: 48737500 -3.86555 12.627 7.38006 12.627 30.6902 77.5049 7.38006 77.5049 7.99695 GPRESSAVG: 48737500 -3.98467 11.8682 7.96427 12.14 31.0093 76.6888 10.8271 79.0367 6.21758 TIMING: 48737500 CPU: 65920.3, 0.00841343/step Wall: 65920.3, 0.00841343/step, 2.95054 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48737500 1870.8388 10393.0983 6907.5776 74.5252 -67868.8827 -613.1525 0.0000 0.0000 22078.4419 -27157.5534 312.0016 -49235.9953 -26992.7321 310.3285 -270.9904 -245.9497 311993.4852 11.6072 11.0807 LDB: ============= START OF LOAD BALANCING ============== 65925.9 LDB: ============== END OF LOAD BALANCING =============== 65925.9 LDB: =============== DONE WITH MIGRATION ================ 65925.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65926.2 LDB: Largest compute 952 load 0.037523 is 12.6% of average load 0.297089 LDB: Average compute 0.010197 is 3.4% of average load 0.297089 LDB: TIME 65926.2 LOAD: AVG 0.297089 MAX 0.319472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65926.2 LOAD: AVG 0.297089 MAX 0.319472 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65926.2 LOAD: AVG 0.297089 MAX 0.31287 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65926.2 LDB: =============== DONE WITH MIGRATION ================ 65926.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48738000 30.2633 18.6285 -153.211 18.6285 234.755 -182.627 -153.211 -182.627 -587.994 GPRESSURE: 48738000 -6.90978 -32.8414 -99.9158 -124.342 300.491 -12.1644 -338.685 -353.147 -533.376 PRESSAVG: 48738000 -51.444 -23.9531 -57.0035 -23.9531 59.6405 5.49383 -57.0035 5.49383 2.32268 GPRESSAVG: 48738000 -51.7646 -22.9256 -58.3625 -22.6345 59.3022 6.60514 -57.285 5.82818 3.89583 TIMING: 48738000 CPU: 65924.5, 0.00838684/step Wall: 65924.5, 0.00838684/step, 2.94005 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48738000 1930.3768 10463.6015 6907.4335 93.2959 -67924.4819 -391.4546 0.0000 0.0000 22119.0047 -26802.2240 312.5748 -48921.2287 -26638.6956 311.7630 -107.6585 -79.9317 311735.2670 3.5064 3.8112 PRESSURE: 48738500 -231.541 24.6739 44.1467 24.6739 -1.18204 -335.64 44.1467 -335.64 -53.992 GPRESSURE: 48738500 -272.497 -1.35702 42.003 130.64 49.1651 -324.818 45.1443 -381.448 3.92488 PRESSAVG: 48738500 -28.5415 -64.7228 -7.17374 -64.7228 29.4862 56.9896 -7.17374 56.9896 -5.64349 GPRESSAVG: 48738500 -27.5966 -64.015 -6.76348 -65.2482 31.2567 58.3483 -8.91217 55.0272 -6.9612 TIMING: 48738500 CPU: 65928.7, 0.00837542/step Wall: 65928.7, 0.00837542/step, 2.93489 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48738500 1867.3820 10340.1399 6856.5133 71.3780 -67727.9796 -494.4674 0.0000 0.0000 22113.0473 -26973.9865 312.4906 -49087.0338 -26806.1875 312.5096 -95.5716 -73.1358 312072.4177 -1.5663 -1.1004 PRESSURE: 48739000 450.01 -235.96 -114.882 -235.96 -342.218 72.9182 -114.882 72.9182 230.802 GPRESSURE: 48739000 528.426 -262.415 43.1793 -271.381 -294.413 297.577 55.3628 131.165 154.702 PRESSAVG: 48739000 -3.04698 43.3013 19.0417 43.3013 -10.6336 -41.5439 19.0417 -41.5439 -0.156231 GPRESSAVG: 48739000 -2.74625 42.1977 17.87 44.2668 -11.3875 -39.9351 20.0109 -40.5156 -1.42426 TIMING: 48739000 CPU: 65932.8, 0.0083371/step Wall: 65932.8, 0.0083371/step, 2.9203 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48739000 1887.3139 10473.5855 6862.3942 87.6856 -67713.3401 -664.2580 0.0000 0.0000 21995.5165 -27071.1024 310.8298 -49066.6189 -26900.0400 311.7554 112.8646 129.5717 311685.2851 -4.6123 -5.1860 PRESSURE: 48739500 -641.61 31.4882 -134.353 31.4882 -738.027 -127.547 -134.353 -127.547 -59.0663 GPRESSURE: 48739500 -703.905 -85.7908 -155.156 64.6601 -609.024 -188.809 -177.585 -375.527 -87.8865 PRESSAVG: 48739500 47.2574 -48.3484 8.79224 -48.3484 1.34668 -28.6155 8.79224 -28.6155 0.535965 GPRESSAVG: 48739500 44.9337 -47.5134 7.4492 -46.6149 1.88169 -29.2543 7.60175 -27.1993 1.62281 TIMING: 48739500 CPU: 65937, 0.00836017/step Wall: 65937, 0.00836018/step, 2.92722 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48739500 1813.3971 10518.3402 6842.5853 68.6353 -67597.6213 -707.5347 0.0000 0.0000 22172.4911 -26889.7069 313.3307 -49062.1981 -26717.8856 312.3023 -479.5678 -466.9386 312368.7322 16.3800 16.1461 LDB: ============= START OF LOAD BALANCING ============== 65939.3 LDB: ============== END OF LOAD BALANCING =============== 65939.3 LDB: =============== DONE WITH MIGRATION ================ 65939.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65939.6 LDB: Largest compute 754 load 0.038555 is 13.0% of average load 0.296446 LDB: Average compute 0.010191 is 3.4% of average load 0.296446 LDB: TIME 65939.6 LOAD: AVG 0.296446 MAX 0.319535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65939.6 LOAD: AVG 0.296446 MAX 0.319535 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65939.6 LOAD: AVG 0.296446 MAX 0.312459 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65939.6 LDB: =============== DONE WITH MIGRATION ================ 65939.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48740000 WRITING COORDINATES TO RESTART FILE AT STEP 48740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48740000 -401.468 -201.691 -69.31 -201.691 74.7742 333.363 -69.31 333.363 -275.721 GPRESSURE: 48740000 -396.29 -165.322 -104.312 -131.586 149.289 446.816 -69.6711 505.194 -292.075 PRESSAVG: 48740000 3.19656 -45.5362 14.8879 -45.5362 31.2909 31.1591 14.8879 31.1591 14.1997 GPRESSAVG: 48740000 0.659545 -46.869 16.5999 -45.7277 31.3171 31.1105 13.6348 31.7329 13.0826 TIMING: 48740000 CPU: 65941.2, 0.00838771/step Wall: 65941.2, 0.0083877/step, 2.9357 hours remaining, 3852.460938 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: 48740000 1883.1736 10304.5301 6891.6196 73.7882 -67685.2094 -618.1151 0.0000 0.0000 22083.1894 -27067.0237 312.0687 -49150.2131 -26888.6119 311.6513 -200.8050 -179.6919 311475.6883 16.2290 15.0197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48740000 PRESSURE: 48740500 188.89 -98.5355 195.818 -98.5355 44.1177 -179.066 195.818 -179.066 -613.67 GPRESSURE: 48740500 125.581 80.5797 228.263 53.52 5.66798 -63.4924 -8.98259 -137.231 -506.836 PRESSAVG: 48740500 24.4477 -26.1102 14.2798 -26.1102 10.0808 -15.687 14.2798 -15.687 10.6883 GPRESSAVG: 48740500 24.3711 -25.6024 13.3502 -25.0756 9.08972 -14.7224 14.8269 -14.0978 11.4375 TIMING: 48740500 CPU: 65945.4, 0.00837668/step Wall: 65945.4, 0.00837668/step, 2.93068 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48740500 1891.5498 10329.0419 6883.7251 81.8119 -67959.8407 -451.8656 0.0000 0.0000 22163.8814 -27061.6962 313.2090 -49225.5776 -26888.3005 311.3762 -126.8874 -125.1955 310328.8340 15.0723 14.9661 PRESSURE: 48741000 8.29597 242.142 -104.386 242.142 27.5146 -51.6593 -104.386 -51.6593 -275.433 GPRESSURE: 48741000 55.6156 218.87 -269.005 205.932 -53.9612 -20.8926 -110.515 -70.4603 -251.432 PRESSAVG: 48741000 79.4662 -31.5811 -53.2042 -31.5811 -48.3524 -5.02549 -53.2042 -5.02549 -6.33902 GPRESSAVG: 48741000 78.7431 -32.8112 -51.5331 -32.9242 -48.5096 -4.02578 -54.2094 -4.0152 -5.91635 TIMING: 48741000 CPU: 65949.6, 0.00844874/step Wall: 65949.6, 0.00844874/step, 2.95471 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48741000 1849.2194 10308.4222 6925.6786 81.6544 -67810.4101 -631.0714 0.0000 0.0000 21904.7102 -27371.7966 309.5465 -49276.5068 -27205.0480 310.6033 -79.8740 -83.2593 310955.7164 8.2583 8.1057 LDB: ============= START OF LOAD BALANCING ============== 65952.7 LDB: ============== END OF LOAD BALANCING =============== 65952.7 LDB: =============== DONE WITH MIGRATION ================ 65952.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65953 LDB: Largest compute 3187 load 0.036525 is 12.3% of average load 0.297984 LDB: Average compute 0.010197 is 3.4% of average load 0.297984 LDB: TIME 65953 LOAD: AVG 0.297984 MAX 0.321944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65953 LOAD: AVG 0.297984 MAX 0.321944 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65953 LOAD: AVG 0.297984 MAX 0.314317 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65953 LDB: =============== DONE WITH MIGRATION ================ 65953.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48741500 243.156 -227.887 41.7197 -227.887 300.893 -125.215 41.7197 -125.215 364.967 GPRESSURE: 48741500 390.387 8.57773 135.463 -192.122 220.047 -144.933 -305.298 -198.529 388.466 PRESSAVG: 48741500 41.5156 17.1157 -30.3143 17.1157 24.4553 -27.2145 -30.3143 -27.2145 -5.34125 GPRESSAVG: 48741500 42.2266 16.2045 -31.6943 18.1006 23.9436 -26.6451 -31.204 -26.2756 -7.46381 TIMING: 48741500 CPU: 65953.8, 0.0084042/step Wall: 65953.8, 0.0084042/step, 2.93797 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48741500 1902.5749 10439.0479 6842.7516 79.2870 -68119.6447 -481.6907 0.0000 0.0000 21874.6324 -27463.0415 309.1215 -49337.6739 -27299.0728 309.2375 303.0055 332.9667 310751.4328 20.2099 19.5688 PRESSURE: 48742000 -66.2724 -72.0657 -244.491 -72.0657 187.569 1.12348 -244.491 1.12348 -646.192 GPRESSURE: 48742000 53.1413 7.40065 -235.333 -51.8833 168.425 68.1913 -28.6075 185.156 -597.551 PRESSAVG: 48742000 5.09044 28.4807 43.2962 28.4807 -7.32313 -20.4875 43.2962 -20.4875 3.1879 GPRESSAVG: 48742000 1.68997 28.8902 43.4607 26.569 -4.61351 -20.3385 43.9963 -21.4876 3.22299 TIMING: 48742000 CPU: 65958, 0.00839832/step Wall: 65958, 0.00839832/step, 2.93474 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48742000 1852.0291 10358.6757 6848.1744 79.6829 -67803.5462 -689.8194 0.0000 0.0000 22015.7963 -27339.0072 311.1163 -49354.8035 -27170.7246 309.2827 -174.9652 -125.3283 310409.1025 0.3184 0.0998 PRESSURE: 48742500 -689.023 -42.9185 -162.648 -42.9185 -334.988 154.089 -162.648 154.089 359.548 GPRESSURE: 48742500 -481.498 -177.625 -230.322 -37.0389 -436.506 148.765 -97.4737 171.538 341.607 PRESSAVG: 48742500 -43.6297 31.6195 42.03 31.6195 -44.9441 -56.228 42.03 -56.228 -10.259 GPRESSAVG: 48742500 -42.1074 30.5674 40.8165 31.1661 -44.5335 -59.8227 41.7023 -57.7633 -11.5228 TIMING: 48742500 CPU: 65962.2, 0.00840964/step Wall: 65962.2, 0.00840964/step, 2.93753 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48742500 1913.0048 10408.8840 6885.4277 77.0774 -67941.2163 -377.5919 0.0000 0.0000 21833.2855 -27201.1288 308.5372 -49034.4143 -27036.0491 309.8194 -221.4875 -192.1321 311491.5970 -32.9443 -32.7212 LDB: ============= START OF LOAD BALANCING ============== 65966.1 LDB: ============== END OF LOAD BALANCING =============== 65966.1 LDB: =============== DONE WITH MIGRATION ================ 65966.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65966.5 LDB: Largest compute 1092 load 0.036837 is 12.4% of average load 0.296901 LDB: Average compute 0.010208 is 3.4% of average load 0.296901 LDB: TIME 65966.5 LOAD: AVG 0.296901 MAX 0.319483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65966.5 LOAD: AVG 0.296901 MAX 0.319483 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65966.5 LOAD: AVG 0.296901 MAX 0.312801 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65966.5 LDB: =============== DONE WITH MIGRATION ================ 65966.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48743000 573.704 11.7977 -64.9812 11.7977 -96.306 314.796 -64.9812 314.796 -7.01198 GPRESSURE: 48743000 698.545 207.235 177.388 59.4901 -90.6251 196.575 143.768 60.136 -123.463 PRESSAVG: 48743000 -66.1557 -1.97666 -10.5102 -1.97666 56.9319 45.9798 -10.5102 45.9798 -11.9382 GPRESSAVG: 48743000 -63.7174 -1.82858 -10.4889 -3.8182 59.0797 46.7992 -8.92506 45.6987 -13.8562 TIMING: 48743000 CPU: 65966.4, 0.00841149/step Wall: 65966.4, 0.00841149/step, 2.93701 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48743000 1839.2773 10337.7419 6809.7536 91.3840 -67805.8434 -543.4404 0.0000 0.0000 21767.0767 -27504.0504 307.6016 -49271.1270 -27330.3342 309.9782 156.7953 161.4856 311708.6665 -7.0540 -6.1646 PRESSURE: 48743500 503.772 125.193 25.1782 125.193 -424.767 -143.524 25.1782 -143.524 -756.362 GPRESSURE: 48743500 359.219 350.137 109.594 97.6876 -326.242 -68.1606 -95.2297 -464.448 -601.287 PRESSAVG: 48743500 34.0229 10.1784 11.7162 10.1784 32.2611 -59.4805 11.7162 -59.4805 34.8089 GPRESSAVG: 48743500 33.5209 9.23607 11.44 8.30242 32.0235 -58.6696 12.8477 -59.7855 35.6121 TIMING: 48743500 CPU: 65970.7, 0.00843096/step Wall: 65970.7, 0.00843096/step, 2.94264 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48743500 1885.5930 10438.4477 6867.9305 84.5532 -67680.1613 -610.6462 0.0000 0.0000 21908.6029 -27105.6802 309.6015 -49014.2831 -26936.9747 310.4001 -225.7856 -189.4365 310521.7291 33.6976 33.7188 PRESSURE: 48744000 43.4495 282.17 489.982 282.17 -439.03 -293.236 489.982 -293.236 227.126 GPRESSURE: 48744000 38.5997 265.458 488.025 444.641 -332.999 -292.514 293.63 -319.102 197.673 PRESSAVG: 48744000 -12.7656 -1.25579 -19.6523 -1.25579 38.2342 -23.2679 -19.6523 -23.2679 29.071 GPRESSAVG: 48744000 -10.8259 0.815288 -18.8069 -0.0796529 39.8158 -23.6586 -22.1211 -23.1357 30.2338 TIMING: 48744000 CPU: 65974.9, 0.00848272/step Wall: 65974.9, 0.00848272/step, 2.95953 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48744000 1805.2728 10483.3778 6888.4138 92.5797 -67683.6687 -659.5241 0.0000 0.0000 21833.4983 -27240.0504 308.5402 -49073.5486 -27064.6767 312.2530 -56.1517 -32.2421 309139.4408 18.1799 19.7412 LDB: ============= START OF LOAD BALANCING ============== 65979.7 LDB: ============== END OF LOAD BALANCING =============== 65979.7 LDB: =============== DONE WITH MIGRATION ================ 65979.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65980 LDB: Largest compute 132 load 0.038439 is 12.9% of average load 0.297619 LDB: Average compute 0.010236 is 3.4% of average load 0.297619 LDB: TIME 65980 LOAD: AVG 0.297619 MAX 0.319871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65980 LOAD: AVG 0.297619 MAX 0.319871 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65980 LOAD: AVG 0.297619 MAX 0.313881 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65980 LDB: =============== DONE WITH MIGRATION ================ 65980 Info: useSync: 1 useProxySync: 0 PRESSURE: 48744500 356.246 623.405 332.021 623.405 -425.638 132.256 332.021 132.256 -286.319 GPRESSURE: 48744500 53.3464 594.769 416.512 543.703 -191.5 59.9529 235.268 224.546 -267.041 PRESSAVG: 48744500 -29.6046 -10.182 9.07134 -10.182 1.30889 15.3698 9.07134 15.3698 24.4959 GPRESSAVG: 48744500 -31.0614 -11.0106 7.24914 -8.81623 1.10231 17.7387 9.97764 15.039 24.6478 TIMING: 48744500 CPU: 65979.2, 0.00850879/step Wall: 65979.2, 0.00850879/step, 2.96744 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48744500 1845.9155 10388.4139 6882.7619 72.4118 -67717.1679 -712.8408 0.0000 0.0000 21910.3503 -27330.1553 309.6262 -49240.5056 -27153.9245 310.0509 -118.5701 -135.0649 309754.4498 -1.2666 -1.7704 PRESSURE: 48745000 -485.411 310.793 20.7027 310.793 168.867 419.929 20.7027 419.929 102.558 GPRESSURE: 48745000 -420.923 224.3 82.1925 437.999 288.874 339.319 -13.4823 565.937 -31.6843 PRESSAVG: 48745000 38.9646 17.7972 -14.4697 17.7972 -30.6956 -0.412863 -14.4697 -0.412863 15.4299 GPRESSAVG: 48745000 39.8286 18.4497 -13.0645 17.524 -31.3607 -0.957994 -14.0263 1.55447 14.7841 TIMING: 48745000 CPU: 65983.4, 0.00845112/step Wall: 65983.4, 0.00845112/step, 2.94616 hours remaining, 3852.460938 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: 48745000 1860.6179 10310.8587 6862.8006 88.7587 -67550.5283 -949.7218 0.0000 0.0000 22066.6044 -27310.6097 311.8343 -49377.2141 -27140.6016 311.2606 -71.3287 -54.5776 310912.0429 7.8996 7.7507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48745000 WRITING COORDINATES TO DCD FILE AT STEP 48745000 WRITING COORDINATES TO RESTART FILE AT STEP 48745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48745500 -161.67 -87.6902 -98.397 -87.6902 173.486 -116.081 -98.397 -116.081 -259.962 GPRESSURE: 48745500 -86.5684 -67.9572 -147.575 -96.2607 61.5109 -176.102 -14.784 -46.5161 -152.279 PRESSAVG: 48745500 18.9448 45.4065 -49.1319 45.4065 49.1442 -1.03511 -49.1319 -1.03511 40.2354 GPRESSAVG: 48745500 18.3536 44.8937 -46.8426 44.7984 50.9873 -1.65297 -50.7122 -1.53483 39.2912 TIMING: 48745500 CPU: 65987.6, 0.00848282/step Wall: 65987.6, 0.00848282/step, 2.95603 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48745500 1861.1273 10360.5828 6843.8131 76.3984 -67599.4154 -827.6931 0.0000 0.0000 21884.8027 -27400.3843 309.2652 -49285.1870 -27226.0812 309.7446 -82.7153 -59.1121 310616.5608 36.1081 36.2107 LDB: ============= START OF LOAD BALANCING ============== 65993.2 LDB: ============== END OF LOAD BALANCING =============== 65993.2 LDB: =============== DONE WITH MIGRATION ================ 65993.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65993.5 LDB: Largest compute 300 load 0.038220 is 12.8% of average load 0.298122 LDB: Average compute 0.010277 is 3.4% of average load 0.298122 LDB: TIME 65993.6 LOAD: AVG 0.298122 MAX 0.321368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 65993.6 LOAD: AVG 0.298122 MAX 0.321368 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 65993.6 LOAD: AVG 0.298122 MAX 0.313903 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 65993.6 LDB: =============== DONE WITH MIGRATION ================ 65993.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48746000 -337.15 361.692 137.004 361.692 458.126 -425.584 137.004 -425.584 167.86 GPRESSURE: 48746000 -288.167 237.254 90.2596 108.501 463.975 -227.663 40.8937 -144.354 155.113 PRESSAVG: 48746000 43.021 -17.9513 -5.58839 -17.9513 -62.5934 -54.3785 -5.58839 -54.3785 -7.50976 GPRESSAVG: 48746000 43.4765 -16.5855 -7.9883 -16.0667 -63.2698 -54.2324 -5.21138 -54.9372 -8.45333 TIMING: 48746000 CPU: 65991.8, 0.00842428/step Wall: 65991.8, 0.00842428/step, 2.93446 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48746000 1916.7103 10354.2870 6875.2586 93.0697 -68083.8000 -520.3593 0.0000 0.0000 21840.1027 -27524.7310 308.6335 -49364.8337 -27355.6739 309.6498 96.2783 110.3071 309666.1421 -9.0274 -9.4155 PRESSURE: 48746500 -809.908 -379.692 -104.265 -379.692 -292.535 152.631 -104.265 152.631 325.856 GPRESSURE: 48746500 -652.811 -370.364 -91.5391 -258.654 -227.217 298.528 150.179 234.914 187.991 PRESSAVG: 48746500 -12.1194 -11.8898 13.6861 -11.8898 -18.709 6.33803 13.6861 6.33803 -23.6342 GPRESSAVG: 48746500 -13.214 -14.5163 15.5142 -12.9791 -20.2083 4.66722 10.969 4.92985 -23.1995 TIMING: 48746500 CPU: 65996, 0.00842991/step Wall: 65996, 0.00842991/step, 2.93525 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48746500 1866.6766 10291.5491 6864.5026 81.1553 -68029.0301 -535.3004 0.0000 0.0000 21839.1383 -27621.3085 308.6199 -49460.4468 -27456.4166 308.6907 -258.8626 -230.6789 311230.0238 -18.1542 -18.8739 PRESSURE: 48747000 -173.403 -27.6148 121.41 -27.6148 -202.954 -82.3079 121.41 -82.3079 -19.6899 GPRESSURE: 48747000 -64.5142 -122.188 48.2431 -219.733 -276.818 -201.031 49.239 -125.376 -56.9295 PRESSAVG: 48747000 31.4687 29.1668 47.2991 29.1668 -15.1519 -40.9837 47.2991 -40.9837 7.64563 GPRESSAVG: 48747000 33.4082 29.5424 45.0093 28.5602 -14.7429 -41.142 49.6377 -39.992 6.22221 TIMING: 48747000 CPU: 66000.3, 0.00846783/step Wall: 66000.3, 0.00846783/step, 2.94728 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48747000 1847.8234 10471.9702 6854.2087 83.8088 -67654.9920 -825.4311 0.0000 0.0000 21796.1299 -27426.4821 308.0121 -49222.6120 -27253.8044 308.4143 -132.0154 -132.7538 310925.3824 7.9875 8.2959 PRESSURE: 48747500 163.8 39.708 165.308 39.708 428.008 99.5242 165.308 99.5242 -17.2912 GPRESSURE: 48747500 183.735 -45.408 234.656 50.6377 472.616 96.6346 202.033 -21.9056 -20.458 PRESSAVG: 48747500 30.3601 3.54158 51.1199 3.54158 -28.4169 -63.9127 51.1199 -63.9127 -10.1681 GPRESSAVG: 48747500 29.8795 3.93008 50.247 4.4343 -28.3724 -65.1867 51.7817 -64.3741 -10.1375 TIMING: 48747500 CPU: 66004.5, 0.00848656/step Wall: 66004.5, 0.00848656/step, 2.95262 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48747500 1832.9985 10331.4233 6890.7997 77.9057 -67901.8346 -591.7327 0.0000 0.0000 21882.5111 -27477.9290 309.2328 -49360.4401 -27307.8257 309.5378 191.5056 211.9645 310768.4887 -2.7416 -2.8768 LDB: ============= START OF LOAD BALANCING ============== 66006.8 LDB: ============== END OF LOAD BALANCING =============== 66006.8 LDB: =============== DONE WITH MIGRATION ================ 66006.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66007.1 LDB: Largest compute 94 load 0.039283 is 13.2% of average load 0.297219 LDB: Average compute 0.010257 is 3.5% of average load 0.297219 LDB: TIME 66007.1 LOAD: AVG 0.297219 MAX 0.326499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66007.1 LOAD: AVG 0.297219 MAX 0.326499 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66007.1 LOAD: AVG 0.297219 MAX 0.313396 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66007.1 LDB: =============== DONE WITH MIGRATION ================ 66007.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48748000 28.4623 -108.678 215.291 -108.678 -234.849 219.288 215.291 219.288 279.843 GPRESSURE: 48748000 -74.2455 -17.0253 161.828 -195.618 -93.8853 156.087 37.2153 203.632 252.671 PRESSAVG: 48748000 61.106 -32.3212 -21.6485 -32.3212 -36.1531 -34.6596 -21.6485 -34.6596 2.25975 GPRESSAVG: 48748000 60.4202 -30.261 -20.1675 -33.7468 -34.7842 -34.7231 -22.1719 -33.5517 2.59151 TIMING: 48748000 CPU: 66008.8, 0.00850101/step Wall: 66008.8, 0.00850101/step, 2.95646 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48748000 1853.8544 10268.0675 6919.3429 74.0558 -67854.1425 -634.8262 0.0000 0.0000 21956.8331 -27416.8151 310.2831 -49373.6482 -27253.3954 309.4691 24.4854 28.1802 310950.9295 9.0709 9.4092 PRESSURE: 48748500 656.879 -362.982 -69.3321 -362.982 444.98 -265.596 -69.3321 -265.596 688.259 GPRESSURE: 48748500 614.358 -334.257 70.44 -143.3 610.306 -346.724 -229.392 -228.278 655.362 PRESSAVG: 48748500 18.3608 -26.1541 -11.1125 -26.1541 3.25158 27.7106 -11.1125 27.7106 -7.29765 GPRESSAVG: 48748500 20.0299 -26.9566 -11.1018 -27.1983 4.07735 28.4901 -12.3013 25.9025 -8.8468 TIMING: 48748500 CPU: 66013, 0.00845076/step Wall: 66013, 0.00845076/step, 2.93781 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48748500 1860.8658 10339.5807 6854.5370 87.5104 -67892.7352 -530.3986 0.0000 0.0000 22117.6946 -27162.9454 312.5563 -49280.6400 -26984.6336 310.3910 596.7057 626.6754 309807.6338 4.7716 5.0868 PRESSURE: 48749000 177.232 287.914 408.033 287.914 57.5953 -220.565 408.033 -220.565 -123.216 GPRESSURE: 48749000 262.393 241.815 203.403 72.8916 46.3683 -252.675 466.949 -86.3362 -145.255 PRESSAVG: 48749000 -28.7571 10.9724 -19.6705 10.9724 63.1015 -50.965 -19.6705 -50.965 -4.17919 GPRESSAVG: 48749000 -28.5546 10.9098 -21.3074 10.8944 64.2796 -49.6095 -17.4105 -50.8114 -4.33866 TIMING: 48749000 CPU: 66017.2, 0.00843297/step Wall: 66017.2, 0.00843297/step, 2.93046 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48749000 1816.3142 10278.5648 6926.0170 83.6559 -67802.2290 -603.5244 0.0000 0.0000 22016.5013 -27284.7002 311.1263 -49301.2016 -27118.2776 310.8251 37.2037 54.5023 310845.0092 10.0551 10.4621 LDB: ============= START OF LOAD BALANCING ============== 66020.3 LDB: ============== END OF LOAD BALANCING =============== 66020.3 LDB: =============== DONE WITH MIGRATION ================ 66020.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66020.6 LDB: Largest compute 132 load 0.036835 is 12.4% of average load 0.297400 LDB: Average compute 0.010213 is 3.4% of average load 0.297400 LDB: TIME 66020.6 LOAD: AVG 0.2974 MAX 0.323478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66020.6 LOAD: AVG 0.2974 MAX 0.323478 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66020.6 LOAD: AVG 0.2974 MAX 0.313551 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66020.6 LDB: =============== DONE WITH MIGRATION ================ 66020.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48749500 49.4332 131.823 104.872 131.823 -216.859 -264.971 104.872 -264.971 342.552 GPRESSURE: 48749500 3.4776 152.257 220.202 92.1672 -159.072 -242.789 -159.479 -207.781 365.925 PRESSAVG: 48749500 66.7695 5.48821 31.0101 5.48821 -22.9542 -33.3491 31.0101 -33.3491 -22.8716 GPRESSAVG: 48749500 66.9597 7.897 32.642 3.78184 -22.3772 -31.7223 29.6914 -33.9559 -22.2563 TIMING: 48749500 CPU: 66021.4, 0.00843302/step Wall: 66021.4, 0.00843302/step, 2.9293 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48749500 1910.0140 10227.1168 6845.8579 82.3617 -67663.2726 -640.0744 0.0000 0.0000 21988.9678 -27249.0288 310.7372 -49237.9966 -27082.4363 310.7454 58.3755 70.1103 311724.8127 6.9812 7.4420 WRITING COORDINATES TO DCD FILE AT STEP 48750000 WRITING COORDINATES TO RESTART FILE AT STEP 48750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48750000 -410.109 92.5075 33.6115 92.5075 -91.3997 224.123 33.6115 224.123 -346.408 GPRESSURE: 48750000 -348 35.448 119.157 85.6927 -171.487 94.5526 30.4666 240.53 -222.62 PRESSAVG: 48750000 -57.1134 -4.88768 -32.6514 -4.88768 48.8134 -69.8783 -32.6514 -69.8783 27.6213 GPRESSAVG: 48750000 -56.6368 -5.88201 -32.488 -1.5761 48.7826 -71.6016 -33.0086 -68.3975 25.1643 TIMING: 48750000 CPU: 66025.7, 0.00852819/step Wall: 66025.7, 0.00852819/step, 2.96118 hours remaining, 3852.460938 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: 48750000 1812.3145 10325.0351 6855.3748 75.8135 -68116.9337 -560.4393 0.0000 0.0000 22060.0560 -27548.7792 311.7418 -49608.8351 -27382.3537 309.7499 -282.6389 -247.3688 310422.0392 6.4405 5.7701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48750000 PRESSURE: 48750500 284.464 -126.894 12.0377 -126.894 141.217 -713.317 12.0377 -713.317 -13.5653 GPRESSURE: 48750500 427.884 11.5479 -62.8614 -125.588 82.0124 -706.344 39.6482 -502.363 -57.1065 PRESSAVG: 48750500 -23.6929 -18.2849 -11.0576 -18.2849 32.8263 5.13769 -11.0576 5.13769 -19.9846 GPRESSAVG: 48750500 -22.7754 -17.7358 -8.99957 -19.938 32.6194 6.16444 -11.4773 3.56646 -21.3067 TIMING: 48750500 CPU: 66029.9, 0.00842047/step Wall: 66029.9, 0.00842047/step, 2.9226 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48750500 1808.8170 10404.3358 6827.3622 71.5397 -67803.4716 -719.9043 0.0000 0.0000 21893.8844 -27517.4368 309.3935 -49411.3213 -27348.5108 308.7328 137.3719 150.9299 310418.2231 -3.6171 -3.8209 LDB: ============= START OF LOAD BALANCING ============== 66033.8 LDB: ============== END OF LOAD BALANCING =============== 66033.8 LDB: =============== DONE WITH MIGRATION ================ 66033.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66034.2 LDB: Largest compute 754 load 0.038714 is 13.0% of average load 0.298305 LDB: Average compute 0.010214 is 3.4% of average load 0.298305 LDB: TIME 66034.2 LOAD: AVG 0.298305 MAX 0.325254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66034.2 LOAD: AVG 0.298305 MAX 0.325254 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66034.2 LOAD: AVG 0.298305 MAX 0.31429 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66034.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66034.2 PRESSURE: 48751000 -217.742 404.992 23.9714 404.992 -190.798 -209.385 23.9714 -209.385 207.191 GPRESSURE: 48751000 -256.015 509.836 -25.6809 330.205 -141.886 -261.136 98.9435 -308.241 161.003 PRESSAVG: 48751000 -25.4933 -26.4081 -9.11627 -26.4081 10.7633 -60.3539 -9.11627 -60.3539 -17.7343 GPRESSAVG: 48751000 -24.8262 -26.1132 -8.87174 -28.6467 12.1543 -60.0351 -9.41459 -59.8912 -18.1623 TIMING: 48751000 CPU: 66034.1, 0.00844301/step Wall: 66034.1, 0.00844301/step, 2.92925 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48751000 1870.5320 10271.2409 6825.8991 85.2120 -67518.8523 -708.8136 0.0000 0.0000 21841.4876 -27333.2942 308.6531 -49174.7818 -27162.0451 308.9205 -67.1162 -78.9663 311381.1494 -10.8214 -10.2781 PRESSURE: 48751500 232.679 -148.791 -391.932 -148.791 -812.263 36.1281 -391.932 36.1281 -142.053 GPRESSURE: 48751500 254.252 -75.5259 -209.694 -357.001 -718.484 114.949 -341.242 -32.5954 -121.299 PRESSAVG: 48751500 25.5281 18.873 -9.5544 18.873 56.961 -41.3415 -9.5544 -41.3415 1.83373 GPRESSAVG: 48751500 25.357 20.2735 -9.91925 20.2415 56.4015 -40.7144 -7.89611 -42.5881 2.61339 TIMING: 48751500 CPU: 66038.3, 0.00838974/step Wall: 66038.3, 0.00838974/step, 2.90961 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48751500 1947.7490 10237.3626 6863.2275 95.6484 -67651.0415 -680.4366 0.0000 0.0000 21963.9062 -27223.5843 310.3830 -49187.4905 -27058.1810 309.2850 -240.5458 -195.1769 311844.6343 28.1076 28.1240 PRESSURE: 48752000 -739.449 86.9416 90.8622 86.9416 -95.7887 -68.5899 90.8622 -68.5899 -346.385 GPRESSURE: 48752000 -599.267 268.141 243.344 -60.1897 -115.749 24.5174 21.5721 94.8533 -496.909 PRESSAVG: 48752000 -30.8333 -13.2809 -60.0189 -13.2809 -12.4559 -62.7684 -60.0189 -62.7684 -17.1613 GPRESSAVG: 48752000 -31.7096 -12.6423 -57.8651 -13.1616 -13.1631 -61.6255 -59.4882 -62.9076 -17.719 TIMING: 48752000 CPU: 66042.5, 0.00843866/step Wall: 66042.5, 0.00843866/step, 2.9254 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48752000 1869.9346 10335.7598 6882.2983 76.0279 -67856.2226 -630.4734 0.0000 0.0000 21973.1640 -27349.5114 310.5139 -49322.6754 -27168.0836 310.0204 -393.8743 -403.9748 311820.7016 -20.1502 -20.8639 LDB: ============= START OF LOAD BALANCING ============== 66047.3 LDB: ============== END OF LOAD BALANCING =============== 66047.3 LDB: =============== DONE WITH MIGRATION ================ 66047.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66047.6 LDB: Largest compute 3048 load 0.037323 is 12.5% of average load 0.297685 LDB: Average compute 0.010206 is 3.4% of average load 0.297685 LDB: TIME 66047.6 LOAD: AVG 0.297685 MAX 0.326051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66047.7 LOAD: AVG 0.297685 MAX 0.326051 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66047.7 LOAD: AVG 0.297685 MAX 0.313825 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66047.7 LDB: =============== DONE WITH MIGRATION ================ 66047.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48752500 14.244 64.119 -26.949 64.119 -225.575 264.529 -26.949 264.529 -274.493 GPRESSURE: 48752500 209.167 36.0822 53.9886 209.889 -297.334 94.685 -69.6466 228.831 -305.417 PRESSAVG: 48752500 15.6308 -73.1052 -18.5164 -73.1052 -21.0128 -58.4449 -18.5164 -58.4449 31.6342 GPRESSAVG: 48752500 14.6407 -73.4799 -17.9554 -72.9192 -20.0466 -60.0394 -17.5495 -57.7954 32.3341 TIMING: 48752500 CPU: 66046.8, 0.00844169/step Wall: 66046.8, 0.00844169/step, 2.92528 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48752500 1859.5057 10460.0103 6860.6917 90.4491 -67608.9210 -749.0401 0.0000 0.0000 21763.9473 -27323.3569 307.5573 -49087.3042 -27159.6235 309.6571 -161.9411 -131.1945 311472.7942 8.7507 8.9761 PRESSURE: 48753000 -558.164 192.136 -244.769 192.136 -244.464 -375.237 -244.769 -375.237 -511.613 GPRESSURE: 48753000 -468.408 43.5683 -178.832 204.63 -300.212 -353.982 -317.289 -417.128 -504.934 PRESSAVG: 48753000 5.02371 -15.1509 17.4594 -15.1509 -34.0119 -27.0344 17.4594 -27.0344 -5.92647 GPRESSAVG: 48753000 4.97728 -12.8936 14.7244 -15.8711 -35.2578 -27.26 17.6972 -28.154 -4.75827 TIMING: 48753000 CPU: 66051, 0.00838768/step Wall: 66051, 0.00838768/step, 2.9054 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48753000 1899.2333 10403.9023 6920.8348 85.2686 -67538.5796 -812.2105 0.0000 0.0000 21901.3075 -27140.2435 309.4984 -49041.5510 -26974.4459 310.7412 -438.0803 -424.5181 311933.0280 -11.6382 -11.6796 PRESSURE: 48753500 -728.086 12.9384 -94.3817 12.9384 -408.397 398.641 -94.3817 398.641 -537.89 GPRESSURE: 48753500 -710.702 -138.792 -18.8283 153.55 -517.707 250.45 -126.741 290.41 -454.82 PRESSAVG: 48753500 28.7785 -26.6063 48.5764 -26.6063 -71.6367 -25.9921 48.5764 -25.9921 7.94525 GPRESSAVG: 48753500 28.6455 -25.1243 47.3522 -25.4664 -73.0544 -24.9665 49.0492 -25.8726 9.08998 TIMING: 48753500 CPU: 66055.2, 0.0084195/step Wall: 66055.2, 0.0084195/step, 2.91525 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48753500 1879.7887 10426.8833 6895.0385 76.1835 -67609.3626 -840.5482 0.0000 0.0000 21939.1730 -27232.8437 310.0335 -49172.0167 -27065.1871 310.9711 -558.1243 -561.0765 310965.9329 -11.6377 -11.7730 LDB: ============= START OF LOAD BALANCING ============== 66060.8 LDB: ============== END OF LOAD BALANCING =============== 66060.8 LDB: =============== DONE WITH MIGRATION ================ 66060.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66061.1 LDB: Largest compute 94 load 0.037248 is 12.5% of average load 0.298489 LDB: Average compute 0.010221 is 3.4% of average load 0.298489 LDB: TIME 66061.1 LOAD: AVG 0.298489 MAX 0.32184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66061.1 LOAD: AVG 0.298489 MAX 0.32184 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66061.1 LOAD: AVG 0.298489 MAX 0.314682 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66061.1 LDB: =============== DONE WITH MIGRATION ================ 66061.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48754000 -295.965 -175.172 -50.5806 -175.172 -347.175 114.55 -50.5806 114.55 364.162 GPRESSURE: 48754000 -269.415 -180.538 14.9241 -260.931 -362.958 47.4138 -53.6689 295.083 367.167 PRESSAVG: 48754000 41.4399 -20.7592 9.27952 -20.7592 -37.3977 -56.7254 9.27952 -56.7254 8.29843 GPRESSAVG: 48754000 42.0208 -21.4997 8.935 -20.7544 -39.1279 -56.4084 8.75986 -55.8186 6.36335 TIMING: 48754000 CPU: 66059.4, 0.0084531/step Wall: 66059.4, 0.0084531/step, 2.92571 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48754000 1874.7149 10392.1418 6899.7683 78.5531 -67875.8189 -606.0637 0.0000 0.0000 22067.7702 -27168.9343 311.8508 -49236.7044 -26996.7439 310.4418 -92.9923 -88.4020 311497.1984 4.1135 3.0854 PRESSURE: 48754500 -128.945 -207.876 -104.427 -207.876 -376.138 1.59552 -104.427 1.59552 126.277 GPRESSURE: 48754500 -160.814 -106.951 -157.772 -69.3304 -413.469 30.423 -187.337 216.851 209.596 PRESSAVG: 48754500 46.6046 0.446757 31.0705 0.446757 -56.5612 11.8482 31.0705 11.8482 -35.6362 GPRESSAVG: 48754500 45.6075 2.12046 29.2929 1.5564 -57.9596 12.2482 28.9703 12.057 -32.7697 TIMING: 48754500 CPU: 66063.6, 0.0084088/step Wall: 66063.6, 0.0084088/step, 2.90921 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48754500 1886.4829 10377.3009 6858.8136 73.0539 -67394.4072 -980.3297 0.0000 0.0000 21921.0172 -27258.0684 309.7770 -49179.0856 -27094.4982 310.9982 -126.2687 -121.5622 310729.0312 -15.1976 -15.0406 WRITING COORDINATES TO DCD FILE AT STEP 48755000 WRITING COORDINATES TO RESTART FILE AT STEP 48755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48755000 5.01992 -265.623 107.487 -265.623 -331.549 -114.18 107.487 -114.18 51.6151 GPRESSURE: 48755000 -43.2079 -135.266 267.097 -231.267 -164.706 -150.644 76.7463 -165.502 20.6338 PRESSAVG: 48755000 62.645 10.3676 27.8443 10.3676 0.0771482 -38.6539 27.8443 -38.6539 -0.344695 GPRESSAVG: 48755000 63.8742 7.43357 27.5636 9.29841 -1.6108 -39.0682 28.1404 -39.2483 -0.342253 TIMING: 48755000 CPU: 66067.8, 0.00847062/step Wall: 66067.8, 0.00847062/step, 2.92942 hours remaining, 3852.460938 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: 48755000 1839.5285 10418.9483 6905.9205 85.3304 -67510.1838 -856.2000 0.0000 0.0000 22013.6105 -27103.0456 311.0854 -49116.6561 -26933.7747 310.6468 -91.6378 -62.4267 311354.7100 20.7925 20.6404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48755000 PRESSURE: 48755500 -425.846 59.6423 127.331 59.6423 -243.049 -269.16 127.331 -269.16 -386.594 GPRESSURE: 48755500 -381.056 158.499 51.0058 -154.698 -346.358 -276.183 177.752 -73.6494 -346.695 PRESSAVG: 48755500 86.6522 -60.5505 10.8714 -60.5505 -67.0353 -9.05827 10.8714 -9.05827 9.9133 GPRESSAVG: 48755500 87.0594 -61.5468 8.6263 -60.2267 -70.5249 -9.21957 12.6391 -6.12766 10.7102 TIMING: 48755500 CPU: 66072.1, 0.00845797/step Wall: 66072.1, 0.00845797/step, 2.92387 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48755500 1900.6812 10360.3591 6889.0755 84.5558 -67217.8925 -996.6124 0.0000 0.0000 21834.6699 -27145.1634 308.5567 -48979.8333 -26973.9607 310.6636 -351.8296 -358.0365 311256.1601 9.8434 9.0815 LDB: ============= START OF LOAD BALANCING ============== 66074.3 LDB: ============== END OF LOAD BALANCING =============== 66074.3 LDB: =============== DONE WITH MIGRATION ================ 66074.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66074.6 LDB: Largest compute 754 load 0.038424 is 12.9% of average load 0.298321 LDB: Average compute 0.010236 is 3.4% of average load 0.298321 LDB: TIME 66074.6 LOAD: AVG 0.298321 MAX 0.32195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66074.6 LOAD: AVG 0.298321 MAX 0.32195 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66074.6 LOAD: AVG 0.298321 MAX 0.314196 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66074.6 LDB: =============== DONE WITH MIGRATION ================ 66074.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48756000 -86.7248 102.258 -117.222 102.258 -23.4651 75.4692 -117.222 75.4692 235.685 GPRESSURE: 48756000 49.9431 90.1852 -216.678 190.677 -18.6493 288.188 -205.591 30.3727 142.016 PRESSAVG: 48756000 37.4826 -1.39786 -26.8028 -1.39786 -61.0934 -4.44234 -26.8028 -4.44234 -12.9568 GPRESSAVG: 48756000 36.1447 -1.78742 -26.9223 -1.0476 -59.5113 -3.78751 -28.2532 -6.3353 -13.7343 TIMING: 48756000 CPU: 66076.3, 0.00844999/step Wall: 66076.3, 0.00844999/step, 2.91994 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48756000 1870.9270 10308.4390 6926.4792 79.1819 -67877.4418 -621.4816 0.0000 0.0000 21987.8641 -27326.0322 310.7216 -49313.8963 -27158.2013 309.8056 41.8318 57.7699 310526.2149 -12.1892 -12.3670 PRESSURE: 48756500 269.866 187.792 -178.738 187.792 212.217 77.3616 -178.738 77.3616 158.138 GPRESSURE: 48756500 254.809 164.16 -103.043 288.456 184.681 54.6446 -68.807 75.5962 221.126 PRESSAVG: 48756500 28.0056 -7.96558 80.1773 -7.96558 -1.53682 -20.5036 80.1773 -20.5036 30.4874 GPRESSAVG: 48756500 26.536 -5.60964 80.318 -9.39503 -0.311987 -19.9837 80.3684 -19.4889 31.2847 TIMING: 48756500 CPU: 66080.5, 0.00846493/step Wall: 66080.5, 0.00846493/step, 2.92393 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48756500 1858.4292 10400.6323 6915.7095 74.6220 -67713.4228 -666.5727 0.0000 0.0000 21994.1569 -27136.4455 310.8105 -49130.6024 -26971.8243 310.1831 213.4069 220.2054 309975.1202 18.9854 19.1695 PRESSURE: 48757000 -180.236 -26.6656 -288.887 -26.6656 -562.006 416.215 -288.887 416.215 -324.547 GPRESSURE: 48757000 -167.586 45.3708 -154.702 154.37 -544.592 474.667 -305.122 401.633 -286.55 PRESSAVG: 48757000 124.211 -57.8745 -30.5871 -57.8745 -108.637 83.1733 -30.5871 83.1733 11.1916 GPRESSAVG: 48757000 124.105 -57.9121 -29.7381 -57.8325 -109.227 84.4516 -31.2905 83.8862 9.06446 TIMING: 48757000 CPU: 66084.7, 0.00839029/step Wall: 66084.7, 0.00839029/step, 2.89698 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48757000 1918.8579 10226.0196 6855.6963 87.9263 -67698.3162 -621.0702 0.0000 0.0000 21892.3211 -27338.5652 309.3714 -49230.8863 -27161.2357 310.1197 -355.5962 -332.9095 311827.5423 8.9220 7.9811 LDB: ============= START OF LOAD BALANCING ============== 66087.8 LDB: ============== END OF LOAD BALANCING =============== 66087.8 LDB: =============== DONE WITH MIGRATION ================ 66087.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66088.1 LDB: Largest compute 754 load 0.038345 is 12.8% of average load 0.298458 LDB: Average compute 0.010215 is 3.4% of average load 0.298458 LDB: TIME 66088.1 LOAD: AVG 0.298458 MAX 0.321024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66088.1 LOAD: AVG 0.298458 MAX 0.321024 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66088.1 LOAD: AVG 0.298458 MAX 0.314574 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66088.1 LDB: =============== DONE WITH MIGRATION ================ 66088.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48757500 153.001 13.9691 91.7749 13.9691 -506.592 338.171 91.7749 338.171 -286.713 GPRESSURE: 48757500 117.369 -214.066 44.3053 204.992 -468.088 202.215 114.209 275.138 -227.768 PRESSAVG: 48757500 103.027 -37.3088 27.7734 -37.3088 -41.8954 -3.3317 27.7734 -3.3317 -7.93089 GPRESSAVG: 48757500 102.018 -39.2785 28.6613 -38.6448 -42.1863 -4.27792 26.2742 -2.39446 -8.63402 TIMING: 48757500 CPU: 66089, 0.00849186/step Wall: 66089, 0.00849186/step, 2.93087 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48757500 1900.6105 10391.3959 6888.9802 76.7780 -67840.0075 -673.3567 0.0000 0.0000 22041.8733 -27213.7263 311.4848 -49255.5996 -27040.5394 309.8055 -213.4345 -192.8290 309842.9886 17.7335 17.0661 PRESSURE: 48758000 -461.711 -103.949 18.1084 -103.949 -522.52 -231.358 18.1084 -231.358 111.146 GPRESSURE: 48758000 -378.363 -61.8708 149.549 -90.6375 -569.379 -171.838 130.011 -0.642471 122.222 PRESSAVG: 48758000 27.1189 17.9658 5.17721 17.9658 -18.5196 12.7852 5.17721 12.7852 2.6064 GPRESSAVG: 48758000 28.3323 17.038 5.25026 15.9013 -18.9126 12.9238 1.86613 12.5571 3.50649 TIMING: 48758000 CPU: 66093.2, 0.00847025/step Wall: 66093.2, 0.00847025/step, 2.92224 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48758000 1879.7984 10330.5694 6886.7759 89.1045 -68063.9357 -597.5970 0.0000 0.0000 21881.1281 -27594.1564 309.2133 -49475.2846 -27421.7505 309.6787 -291.0281 -275.1735 309633.8208 3.7353 4.3087 PRESSURE: 48758500 483.11 7.44301 232.504 7.44301 -342.738 -204.343 232.504 -204.343 275.74 GPRESSURE: 48758500 522.973 -13.8482 122.654 -48.1587 -319.976 -293.306 264.943 -246.564 276.446 PRESSAVG: 48758500 53.2132 25.1268 47.6316 25.1268 -60.257 18.5977 47.6316 18.5977 5.41933 GPRESSAVG: 48758500 52.9029 27.3037 47.7948 26.022 -60.2997 18.2238 49.5138 17.2771 4.94756 TIMING: 48758500 CPU: 66097.4, 0.00846409/step Wall: 66097.4, 0.00846409/step, 2.91893 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48758500 1845.2269 10391.1227 6858.2914 76.9601 -67725.4771 -641.0520 0.0000 0.0000 21755.6781 -27439.2499 307.4405 -49194.9280 -27267.1794 308.3789 138.7038 159.8146 311266.6217 -0.5415 -0.8164 LDB: ============= START OF LOAD BALANCING ============== 66101.3 LDB: ============== END OF LOAD BALANCING =============== 66101.3 LDB: =============== DONE WITH MIGRATION ================ 66101.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66101.7 LDB: Largest compute 132 load 0.037235 is 12.6% of average load 0.296434 LDB: Average compute 0.010195 is 3.4% of average load 0.296434 LDB: TIME 66101.7 LOAD: AVG 0.296434 MAX 0.321786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66101.7 LOAD: AVG 0.296434 MAX 0.321786 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66101.7 LOAD: AVG 0.296434 MAX 0.312268 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66101.7 LDB: =============== DONE WITH MIGRATION ================ 66101.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48759000 651.525 -1.43794 -19.1107 -1.43794 513.408 -133.646 -19.1107 -133.646 -426.241 GPRESSURE: 48759000 698.41 254.158 -44.0092 -47.3129 500.387 -141.261 47.1117 -214.726 -401.608 PRESSAVG: 48759000 63.347 26.145 114.38 26.145 -18.0439 -42.1301 114.38 -42.1301 10.6933 GPRESSAVG: 48759000 64.458 25.053 114.961 27.0927 -18.3487 -41.5429 114.618 -42.2509 9.41969 TIMING: 48759000 CPU: 66101.6, 0.00842219/step Wall: 66101.6, 0.00842219/step, 2.90332 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48759000 1831.7618 10421.1769 6905.6469 80.0261 -67670.6885 -696.5951 0.0000 0.0000 21991.1376 -27137.5343 310.7679 -49128.6718 -26959.8944 309.3810 246.2306 265.7295 311008.4959 18.6655 18.5097 PRESSURE: 48759500 242.752 -17.6824 7.19557 -17.6824 110.45 -289.155 7.19557 -289.155 65.607 GPRESSURE: 48759500 278.695 -71.4475 90.7317 90 37.0009 -231.885 -89.4085 -322.247 199.723 PRESSAVG: 48759500 -28.0925 48.0637 67.8778 48.0637 -26.4038 61.9765 67.8778 61.9765 -18.1823 GPRESSAVG: 48759500 -27.5712 49.7197 69.6694 46.5253 -26.7979 61.4434 68.5728 61.6845 -18.463 TIMING: 48759500 CPU: 66105.8, 0.00835246/step Wall: 66105.8, 0.00835246/step, 2.87812 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48759500 1909.6581 10183.2012 6884.5227 69.8927 -67676.7000 -575.4779 0.0000 0.0000 21935.1316 -27269.7716 309.9764 -49204.9032 -27091.9345 310.3694 139.6029 171.8063 311200.7631 -24.2262 -24.2774 WRITING COORDINATES TO DCD FILE AT STEP 48760000 WRITING COORDINATES TO RESTART FILE AT STEP 48760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48760000 299.095 -328.665 111.462 -328.665 -54.3895 -313.355 111.462 -313.355 0.247808 GPRESSURE: 48760000 268.189 -436.634 161.286 -101.77 72.5845 -273.716 141.542 -436.888 -29.6609 PRESSAVG: 48760000 -7.3558 -35.017 -19.347 -35.017 28.3266 -13.8532 -19.347 -13.8532 -10.7113 GPRESSAVG: 48760000 -6.67686 -38.1039 -20.2633 -34.8289 27.4758 -11.4035 -19.9211 -14.2072 -11.9406 TIMING: 48760000 CPU: 66110, 0.00843584/step Wall: 66110, 0.00843584/step, 2.90568 hours remaining, 3852.460938 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: 48760000 1910.1819 10417.2060 6944.2881 78.4111 -67619.0694 -804.8746 0.0000 0.0000 21795.6638 -27278.1931 308.0055 -49073.8569 -27107.0471 309.3861 81.6510 103.7041 310417.6464 3.4198 2.9528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48760000 LDB: ============= START OF LOAD BALANCING ============== 66114.8 LDB: ============== END OF LOAD BALANCING =============== 66114.8 LDB: =============== DONE WITH MIGRATION ================ 66114.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66115.2 LDB: Largest compute 2941 load 0.036606 is 12.2% of average load 0.299325 LDB: Average compute 0.010253 is 3.4% of average load 0.299325 LDB: TIME 66115.2 LOAD: AVG 0.299325 MAX 0.326112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66115.2 LOAD: AVG 0.299325 MAX 0.326112 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66115.2 LOAD: AVG 0.299325 MAX 0.315322 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66115.2 LDB: =============== DONE WITH MIGRATION ================ 66115.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48760500 347.687 -364.98 -301.952 -364.98 288.837 -42.6191 -301.952 -42.6191 -191.398 GPRESSURE: 48760500 324.748 -224.522 -146.255 -300.754 340.959 -5.21852 -294.732 150.451 -124.503 PRESSAVG: 48760500 10.65 -6.74555 61.7797 -6.74555 -56.2461 -38.39 61.7797 -38.39 -10.9725 GPRESSAVG: 48760500 8.91273 -7.3844 61.8254 -6.52102 -52.9224 -39.35 63.3486 -38.6453 -12.4868 TIMING: 48760500 CPU: 66114.3, 0.00847963/step Wall: 66114.3, 0.00847963/step, 2.91958 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48760500 1864.9150 10272.7566 6883.1462 85.2061 -67716.3717 -660.6900 0.0000 0.0000 21884.7137 -27386.3241 309.2639 -49271.0379 -27216.3958 309.9391 148.3753 180.4012 310544.3626 -18.8562 -18.8322 PRESSURE: 48761000 235.503 -137.499 39.2016 -137.499 -187.934 50.8958 39.2016 50.8958 -367.255 GPRESSURE: 48761000 300.132 -327.577 -86.6289 -202.76 -141.557 -107.846 8.0321 -85.5534 -395.249 PRESSAVG: 48761000 26.4644 -10.9853 27.9019 -10.9853 -11.9102 4.58577 27.9019 4.58577 7.63019 GPRESSAVG: 48761000 28.3331 -10.7746 29.4727 -13.3528 -12.9833 1.57742 27.3267 3.99151 8.06952 TIMING: 48761000 CPU: 66118.5, 0.00842316/step Wall: 66118.5, 0.00842316/step, 2.89897 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48761000 1888.1416 10404.0701 6824.9634 83.4665 -67833.6505 -745.1443 0.0000 0.0000 21958.8415 -27419.3117 310.3115 -49378.1532 -27252.8684 309.5576 -106.5616 -78.8914 310244.7692 7.3948 7.8065 PRESSURE: 48761500 -29.8209 132.314 138.256 132.314 301.071 293.881 138.256 293.881 258.048 GPRESSURE: 48761500 -38.1616 119.548 129.711 60.5317 372.679 204.002 228.109 -1.56504 265.534 PRESSAVG: 48761500 58.7265 -46.0399 -9.79962 -46.0399 -61.2163 4.63885 -9.79962 4.63885 -10.5982 GPRESSAVG: 48761500 57.1968 -44.1631 -10.8248 -45.8105 -61.6095 4.9269 -10.0318 5.52662 -11.6718 TIMING: 48761500 CPU: 66122.7, 0.00841773/step Wall: 66122.7, 0.00841773/step, 2.89593 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48761500 1894.4912 10379.7841 6897.7279 73.6206 -68058.9163 -272.6241 0.0000 0.0000 21739.7560 -27346.1606 307.2155 -49085.9165 -27188.8491 309.7730 176.4327 200.0169 311580.3765 -4.3627 -5.3615 LDB: ============= START OF LOAD BALANCING ============== 66128.3 LDB: ============== END OF LOAD BALANCING =============== 66128.3 LDB: =============== DONE WITH MIGRATION ================ 66128.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66128.6 LDB: Largest compute 3216 load 0.035999 is 12.1% of average load 0.298607 LDB: Average compute 0.010228 is 3.4% of average load 0.298607 LDB: TIME 66128.6 LOAD: AVG 0.298607 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66128.6 LOAD: AVG 0.298607 MAX 0.325824 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66128.6 LOAD: AVG 0.298607 MAX 0.31341 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66128.6 LDB: =============== DONE WITH MIGRATION ================ 66128.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48762000 -369.905 318.737 -255.892 318.737 -198.752 -58.4998 -255.892 -58.4998 22.7297 GPRESSURE: 48762000 -190.024 313.728 -292.838 364.902 -248.187 -23.7039 -129.755 -37.7675 -87.2283 PRESSAVG: 48762000 12.6605 -15.2687 -58.7006 -15.2687 3.59038 7.84473 -58.7006 7.84473 -21.5939 GPRESSAVG: 48762000 13.2223 -15.9823 -57.1772 -15.6112 2.26512 8.69214 -55.0657 8.07592 -22.6482 TIMING: 48762000 CPU: 66126.9, 0.00844255/step Wall: 66126.9, 0.00844255/step, 2.9033 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48762000 1895.2601 10349.7443 6854.5907 74.2312 -67965.3897 -664.5881 0.0000 0.0000 21951.7698 -27504.3817 310.2115 -49456.1515 -27339.7138 309.3007 -181.9759 -175.1464 310724.1938 -1.7810 -2.3869 PRESSURE: 48762500 -75.119 -121.8 -612.06 -121.8 -160.782 575.538 -612.06 575.538 -156.531 GPRESSURE: 48762500 -233.3 -230.497 -470.015 -65.4475 -121.323 578.186 -494.367 437.187 15.9172 PRESSAVG: 48762500 -20.3794 -72.5403 46.0423 -72.5403 38.2726 45.2828 46.0423 45.2828 12.9198 GPRESSAVG: 48762500 -19.2925 -73.5114 46.3674 -70.3518 39.5313 44.8229 43.0023 43.7652 14.5489 TIMING: 48762500 CPU: 66131.1, 0.00841297/step Wall: 66131.1, 0.00841297/step, 2.89196 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48762500 1888.6493 10435.1746 6869.8310 74.2285 -67906.4862 -715.3908 0.0000 0.0000 22166.8588 -27187.1347 313.2511 -49353.9935 -27019.5500 310.5110 -130.8106 -112.9022 310055.3781 10.2710 11.5959 PRESSURE: 48763000 -475.007 159.334 -14.6898 159.334 -326.167 -233.84 -14.6898 -233.84 -458.015 GPRESSURE: 48763000 -339.768 -60.34 -130.205 164.325 -392.349 -267.742 -81.7183 -421.09 -463.519 PRESSAVG: 48763000 19.1168 -104.978 48.1786 -104.978 6.5254 52.8393 48.1786 52.8393 3.10805 GPRESSAVG: 48763000 20.5922 -104.695 47.931 -107.003 6.82013 52.9322 47.6681 51.0441 0.628196 TIMING: 48763000 CPU: 66135.3, 0.00842587/step Wall: 66135.3, 0.00842587/step, 2.89522 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48763000 1888.5808 10426.2316 6902.8146 82.1466 -67698.6502 -777.6338 0.0000 0.0000 21795.3865 -27381.1238 308.0016 -49176.5104 -27211.4194 310.5673 -419.7298 -398.5451 309835.5658 9.5834 9.3469 PRESSURE: 48763500 47.5896 -66.0842 82.3856 -66.0842 396.501 -17.0189 82.3856 -17.0189 667.159 GPRESSURE: 48763500 37.1478 -131.522 126.843 77.7476 435.859 -146.232 46.413 -195.674 680.57 PRESSAVG: 48763500 13.9596 -58.1395 -1.10096 -58.1395 15.54 21.6101 -1.10096 21.6101 -12.1967 GPRESSAVG: 48763500 11.3267 -59.3596 -0.869571 -58.5446 15.4023 20.3611 -1.07729 21.1711 -11.3123 TIMING: 48763500 CPU: 66139.6, 0.00852355/step Wall: 66139.6, 0.00852355/step, 2.9276 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48763500 1869.7702 10384.8563 6939.7521 89.5094 -68007.1598 -487.3720 0.0000 0.0000 21826.9828 -27383.6610 308.4481 -49210.6438 -27223.9840 309.6466 370.4164 384.5255 311058.0814 5.7676 5.1389 LDB: ============= START OF LOAD BALANCING ============== 66141.8 LDB: ============== END OF LOAD BALANCING =============== 66141.8 LDB: =============== DONE WITH MIGRATION ================ 66141.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66142.2 LDB: Largest compute 131 load 0.040260 is 13.5% of average load 0.298566 LDB: Average compute 0.010247 is 3.4% of average load 0.298566 LDB: TIME 66142.2 LOAD: AVG 0.298566 MAX 0.319691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66142.2 LOAD: AVG 0.298566 MAX 0.319691 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66142.2 LOAD: AVG 0.298566 MAX 0.314181 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66142.2 LDB: =============== DONE WITH MIGRATION ================ 66142.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48764000 32.3671 -151.227 -358.698 -151.227 -118.915 -16.9598 -358.698 -16.9598 539.632 GPRESSURE: 48764000 79.0251 -76.4346 -389.743 -28.9169 74.0737 13.8777 -371.508 -134.927 383.408 PRESSAVG: 48764000 26.9198 -70.3686 46.2626 -70.3686 -66.0444 -14.61 46.2626 -14.61 0.493295 GPRESSAVG: 48764000 26.6567 -69.2775 44.6743 -71.0901 -64.6845 -12.8978 48.2309 -14.3402 0.729704 TIMING: 48764000 CPU: 66143.8, 0.00846303/step Wall: 66143.8, 0.00846303/step, 2.90564 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48764000 1880.3265 10338.9876 6854.3735 91.6169 -67865.9173 -609.8372 0.0000 0.0000 21969.4586 -27340.9914 310.4615 -49310.4500 -27165.7187 310.5471 151.0279 178.8356 310144.5236 -12.8771 -12.4327 PRESSURE: 48764500 480.033 -188.119 -170.126 -188.119 372.02 -162.546 -170.126 -162.546 474.192 GPRESSURE: 48764500 607.336 -162.837 -115.43 -212.684 287.883 -87.0867 -274.569 -47.4516 446.787 PRESSAVG: 48764500 17.2392 -23.0944 -43.9783 -23.0944 -51.3986 1.65112 -43.9783 1.65112 -6.23946 GPRESSAVG: 48764500 16.4002 -21.6674 -41.9929 -22.7243 -51.611 2.65713 -45.1 2.87742 -7.3124 TIMING: 48764500 CPU: 66148, 0.00842334/step Wall: 66148, 0.00842334/step, 2.89084 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48764500 1868.8102 10397.5154 6898.3496 77.3987 -68050.4001 -485.4891 0.0000 0.0000 22155.8739 -27137.9414 313.0958 -49293.8153 -26963.8089 310.3715 442.0819 447.3353 309006.1662 -13.4663 -14.1744 WRITING COORDINATES TO DCD FILE AT STEP 48765000 WRITING COORDINATES TO RESTART FILE AT STEP 48765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48765000 -81.2311 -440.128 161.329 -440.128 118.619 -311.3 161.329 -311.3 -117.635 GPRESSURE: 48765000 -173.236 -261.189 375.359 -383.234 331.31 -278.886 41.1562 -342.783 -208.511 PRESSAVG: 48765000 112.692 15.7723 -35.6699 15.7723 -52.1758 -58.8232 -35.6699 -58.8232 -15.4989 GPRESSAVG: 48765000 110.518 17.2935 -37.3008 15.0609 -51.0681 -59.2709 -36.1558 -60.0594 -14.7483 TIMING: 48765000 CPU: 66152.3, 0.00848979/step Wall: 66152.3, 0.00848979/step, 2.91247 hours remaining, 3852.460938 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: 48765000 1890.2499 10547.5451 6857.7855 81.6316 -68101.7841 -540.2239 0.0000 0.0000 22069.7397 -27195.0563 311.8786 -49264.7960 -27018.9215 311.6315 -26.7490 -16.8123 309942.5917 15.0057 14.9005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48765000 LDB: ============= START OF LOAD BALANCING ============== 66155.4 LDB: ============== END OF LOAD BALANCING =============== 66155.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66155.4 LDB: ============= START OF LOAD BALANCING ============== 66155.7 LDB: Largest compute 3245 load 0.040073 is 13.5% of average load 0.296869 LDB: Average compute 0.010246 is 3.5% of average load 0.296869 LDB: TIME 66155.7 LOAD: AVG 0.296869 MAX 0.31812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66155.7 LOAD: AVG 0.296869 MAX 0.31812 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66155.7 LOAD: AVG 0.296869 MAX 0.312847 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66155.7 LDB: =============== DONE WITH MIGRATION ================ 66155.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48765500 219.614 -247.894 -172.263 -247.894 -414.848 -220.429 -172.263 -220.429 -252.955 GPRESSURE: 48765500 123.154 -266.509 -188.412 -248.86 -424.99 -217.751 -104.263 -347.581 -131.993 PRESSAVG: 48765500 -1.37867 -27.3075 31.2022 -27.3075 0.688809 9.23254 31.2022 9.23254 6.19632 GPRESSAVG: 48765500 -1.93679 -28.5278 30.5366 -29.1655 0.379587 9.3586 29.5261 8.68354 5.52335 TIMING: 48765500 CPU: 66156.5, 0.00846325/step Wall: 66156.5, 0.00846325/step, 2.90219 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48765500 1883.2419 10311.4222 6857.8572 77.8328 -67702.8857 -785.0694 0.0000 0.0000 22247.0948 -27110.5062 314.3849 -49357.6009 -26932.7120 311.5713 -149.3964 -144.6098 309983.1416 1.8355 1.3220 PRESSURE: 48766000 -125.016 68.6356 112.413 68.6356 403.938 202.208 112.413 202.208 -144.143 GPRESSURE: 48766000 -41.1192 128.76 210.399 206.84 280.599 262.891 31.7585 267.18 -59.3417 PRESSAVG: 48766000 50.0411 -39.8925 -21.5227 -39.8925 -44.8424 -26.433 -21.5227 -26.433 -30.8391 GPRESSAVG: 48766000 49.3211 -39.5099 -21.7095 -41.2789 -45.9642 -26.3559 -20.9158 -28.6717 -31.7648 TIMING: 48766000 CPU: 66160.7, 0.00844867/step Wall: 66160.7, 0.00844867/step, 2.89602 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48766000 1875.5722 10410.3432 6864.0113 87.0554 -67652.7086 -763.3920 0.0000 0.0000 21928.5260 -27250.5925 309.8831 -49179.1185 -27082.5352 311.3445 44.9263 60.0460 309800.6432 -8.5468 -9.4693 PRESSURE: 48766500 -73.9173 31.0934 119.302 31.0934 -119.532 212.947 119.302 212.947 340.789 GPRESSURE: 48766500 38.5017 2.25085 117.453 -114.53 -212.021 204.262 206.342 199.698 339.406 PRESSAVG: 48766500 71.5215 -83.7182 16.4454 -83.7182 -31.8536 -16.4329 16.4454 -16.4329 -17.6098 GPRESSAVG: 48766500 70.0945 -86.6328 16.483 -84.186 -32.5377 -17.7577 17.0308 -16.5863 -16.9662 TIMING: 48766500 CPU: 66165, 0.00845746/step Wall: 66165, 0.00845746/step, 2.89785 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48766500 1844.6155 10380.8757 6907.9025 92.1859 -67910.8797 -647.4135 0.0000 0.0000 21982.7936 -27349.9201 310.6500 -49332.7137 -27186.2400 309.7169 49.1130 55.2956 310885.3701 7.3527 6.8635 LDB: ============= START OF LOAD BALANCING ============== 66168.9 LDB: ============== END OF LOAD BALANCING =============== 66168.9 LDB: =============== DONE WITH MIGRATION ================ 66168.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66169.2 LDB: Largest compute 2937 load 0.036794 is 12.4% of average load 0.297426 LDB: Average compute 0.010224 is 3.4% of average load 0.297426 LDB: TIME 66169.2 LOAD: AVG 0.297426 MAX 0.318936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66169.2 LOAD: AVG 0.297426 MAX 0.318936 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66169.2 LOAD: AVG 0.297426 MAX 0.313395 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66169.2 LDB: =============== DONE WITH MIGRATION ================ 66169.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48767000 159.801 -324.637 -1.78847 -324.637 -247.731 -434.908 -1.78847 -434.908 -286.571 GPRESSURE: 48767000 191.362 -245.375 -58.3239 -377.004 -196.401 -344.107 -43.8927 -192.82 -305.085 PRESSAVG: 48767000 33.4214 -117.854 -15.1865 -117.854 -46.7718 62.5694 -15.1865 62.5694 5.67779 GPRESSAVG: 48767000 35.3944 -118.535 -13.9423 -117.636 -46.3312 62.91 -16.026 61.688 3.26986 TIMING: 48767000 CPU: 66169.2, 0.00841052/step Wall: 66169.2, 0.00841052/step, 2.8806 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48767000 1860.4298 10361.2773 6896.3098 91.1528 -67581.0857 -758.6120 0.0000 0.0000 21952.8529 -27177.6750 310.2268 -49130.5280 -27003.3866 310.4082 -124.8337 -103.3747 310100.4720 -2.5575 -2.5557 PRESSURE: 48767500 99.9712 164.884 217.204 164.884 626.056 25.7021 217.204 25.7021 -298.621 GPRESSURE: 48767500 130.331 276.579 360.572 218.992 584.799 -57.2724 144.736 -200.098 -172.351 PRESSAVG: 48767500 22.4806 -42.7212 -12.4348 -42.7212 -69.0005 6.23675 -12.4348 6.23675 -15.7096 GPRESSAVG: 48767500 21.9029 -43.9498 -14.0984 -41.9062 -68.0401 5.49154 -12.134 4.83432 -16.3978 TIMING: 48767500 CPU: 66173.3, 0.00833133/step Wall: 66173.3, 0.00833133/step, 2.85232 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48767500 1829.0468 10293.6077 6823.8458 82.5829 -67950.1574 -518.1558 0.0000 0.0000 21930.6541 -27508.5758 309.9131 -49439.2299 -27327.4323 310.4229 142.4689 180.9262 309444.3255 -20.7432 -20.8450 PRESSURE: 48768000 256.825 -290.747 -578.738 -290.747 -126.275 -21.2384 -578.738 -21.2384 -352.585 GPRESSURE: 48768000 222.192 -101.604 -385.077 -218.23 -68.9102 -161.547 -507.856 -42.2664 -313.197 PRESSAVG: 48768000 30.2831 -52.8168 -11.2771 -52.8168 -69.1275 -28.7737 -11.2771 -28.7737 8.77056 GPRESSAVG: 48768000 27.2559 -53.597 -12.6891 -53.056 -67.6007 -29.545 -9.56096 -26.9698 7.46652 TIMING: 48768000 CPU: 66177.5, 0.0084067/step Wall: 66177.5, 0.0084067/step, 2.87696 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48768000 1854.6619 10268.6565 6903.5979 75.7027 -67780.9693 -696.1005 0.0000 0.0000 21841.1127 -27533.3381 308.6478 -49374.4508 -27361.4061 309.5403 -74.0114 -53.3050 309666.9020 -10.0246 -10.9594 LDB: ============= START OF LOAD BALANCING ============== 66182.3 LDB: ============== END OF LOAD BALANCING =============== 66182.3 LDB: =============== DONE WITH MIGRATION ================ 66182.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66182.6 LDB: Largest compute 754 load 0.041058 is 13.7% of average load 0.298800 LDB: Average compute 0.010268 is 3.4% of average load 0.298800 LDB: TIME 66182.6 LOAD: AVG 0.2988 MAX 0.324619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66182.6 LOAD: AVG 0.2988 MAX 0.324619 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66182.6 LOAD: AVG 0.2988 MAX 0.31472 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66182.6 LDB: =============== DONE WITH MIGRATION ================ 66182.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48768500 271.159 89.4134 -596.972 89.4134 89.5101 238.504 -596.972 238.504 -294.645 GPRESSURE: 48768500 267.103 179.851 -611.246 -86.5104 97.9606 143.914 -467.668 87.4268 -258.43 PRESSAVG: 48768500 19.1072 -15.7941 -103.699 -15.7941 -20.2554 20.0459 -103.699 20.0459 4.65504 GPRESSAVG: 48768500 20.8221 -14.582 -104.049 -15.5246 -18.6125 20.4513 -105.493 19.0875 4.94753 TIMING: 48768500 CPU: 66181.7, 0.00839292/step Wall: 66181.7, 0.00839292/step, 2.87108 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48768500 1850.8680 10420.0097 6859.7775 80.8000 -67785.2794 -661.1255 0.0000 0.0000 21827.2527 -27407.6969 308.4519 -49234.9497 -27241.0826 309.9415 22.0079 35.5446 309904.6031 1.1689 2.3857 PRESSURE: 48769000 -275.2 45.9389 169.17 45.9389 59.1349 243.714 169.17 243.714 -302.169 GPRESSURE: 48769000 -267.338 -175.7 100.797 41.8729 76.9394 212.543 173.661 61.4113 -197.704 PRESSAVG: 48769000 51.5989 6.48535 -32.9551 6.48535 -97.1113 -16.6797 -32.9551 -16.6797 -28.3631 GPRESSAVG: 48769000 51.761 8.17894 -33.1098 6.03404 -97.1679 -17.2738 -34.5945 -15.3974 -27.7632 TIMING: 48769000 CPU: 66186, 0.0084347/step Wall: 66186, 0.0084347/step, 2.8842 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48769000 1894.4194 10388.1048 6860.9088 90.0326 -67860.8957 -721.0762 0.0000 0.0000 21678.3187 -27670.1876 306.3473 -49348.5063 -27508.1998 309.2468 -172.7447 -129.3673 309758.3080 -24.6252 -24.3901 PRESSURE: 48769500 24.42 202.7 46.6648 202.7 30.7871 5.73066 46.6648 5.73066 197.497 GPRESSURE: 48769500 106.796 147.296 119.771 -86.7913 -76.9382 -55.6976 104.324 3.08278 220.073 PRESSAVG: 48769500 71.9431 13.0294 -16.8212 13.0294 -47.2027 -13.7409 -16.8212 -13.7409 -18.3065 GPRESSAVG: 48769500 73.4836 12.4955 -17.8159 12.5233 -47.2892 -15.6815 -16.0396 -13.8479 -19.2065 TIMING: 48769500 CPU: 66190.2, 0.00846885/step Wall: 66190.2, 0.00846885/step, 2.8947 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48769500 1840.8583 10389.7927 6892.2116 84.3643 -67943.5158 -704.7627 0.0000 0.0000 21932.3918 -27508.6598 309.9377 -49441.0516 -27347.6019 308.0637 84.2346 83.3102 309778.6073 2.1446 2.3293 LDB: ============= START OF LOAD BALANCING ============== 66195.8 LDB: ============== END OF LOAD BALANCING =============== 66195.8 LDB: =============== DONE WITH MIGRATION ================ 66195.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66196.1 LDB: Largest compute 754 load 0.040201 is 13.5% of average load 0.298125 LDB: Average compute 0.010253 is 3.4% of average load 0.298125 LDB: TIME 66196.1 LOAD: AVG 0.298125 MAX 0.324488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66196.1 LOAD: AVG 0.298125 MAX 0.324488 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66196.1 LOAD: AVG 0.298125 MAX 0.314374 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66196.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66196.1 WRITING COORDINATES TO DCD FILE AT STEP 48770000 WRITING COORDINATES TO RESTART FILE AT STEP 48770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48770000 -212.368 38.4363 -111.245 38.4363 409.74 6.82427 -111.245 6.82427 -233.063 GPRESSURE: 48770000 -302.744 -13.0828 -55.0871 208.801 431.066 -130.393 -293.68 44.3152 -116.809 PRESSAVG: 48770000 -18.4253 -2.07317 -16.5618 -2.07317 39.7101 9.22528 -16.5618 9.22528 5.27322 GPRESSAVG: 48770000 -19.4478 -2.6484 -17.4154 -2.30586 39.0194 8.65912 -15.9683 9.81599 7.20522 TIMING: 48770000 CPU: 66194.4, 0.00847469/step Wall: 66194.4, 0.00847469/step, 2.89552 hours remaining, 3852.460938 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: 48770000 1894.8848 10456.5423 6889.8319 77.0650 -67775.4866 -708.9054 0.0000 0.0000 21828.9224 -27337.1457 308.4755 -49166.0681 -27177.0558 309.3111 -11.8968 3.8379 310138.3803 8.8527 8.9256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48770000 PRESSURE: 48770500 -55.7047 75.6344 -68.4665 75.6344 -164.758 77.8268 -68.4665 77.8268 54.9295 GPRESSURE: 48770500 -114.487 -75.8608 -51.9001 78.5606 -236.258 275.687 -147.343 157.608 222.786 PRESSAVG: 48770500 -36.9706 -10.2007 44.1602 -10.2007 -11.8334 19.3686 44.1602 19.3686 10.0907 GPRESSAVG: 48770500 -37.1922 -10.8406 45.872 -10.5672 -12.1298 19.0587 43.3907 18.6812 9.03109 TIMING: 48770500 CPU: 66198.6, 0.00843487/step Wall: 66198.6, 0.00843487/step, 2.88074 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48770500 1809.8991 10341.7625 6902.3585 73.7464 -67565.9566 -897.9258 0.0000 0.0000 21821.0282 -27515.0877 308.3640 -49336.1159 -27345.2819 309.6384 -55.1779 -42.6532 311583.8451 -12.9045 -13.4303 PRESSURE: 48771000 324.747 30.623 346.931 30.623 -396.084 -490.003 346.931 -490.003 -315.496 GPRESSURE: 48771000 252.293 -279.773 400.58 57.4088 -198.129 -480.189 371.676 -456.276 -337.387 PRESSAVG: 48771000 6.73449 -27.4724 70.1097 -27.4724 -72.9953 -15.4784 70.1097 -15.4784 -18.0027 GPRESSAVG: 48771000 8.65494 -27.9603 69.2436 -29.4088 -72.8989 -16.9568 70.8113 -16.1901 -18.3454 TIMING: 48771000 CPU: 66202.9, 0.00842216/step Wall: 66202.9, 0.00842216/step, 2.87523 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48771000 1888.7186 10304.6472 6867.5351 74.5832 -68129.2294 -421.0766 0.0000 0.0000 21916.2761 -27498.5458 309.7100 -49414.8218 -27328.4809 309.0463 -128.9445 -94.4077 310806.6793 -28.0879 -27.5298 PRESSURE: 48771500 -143.22 258.148 -12.0228 258.148 -134.465 -21.7854 -12.0228 -21.7854 30.7389 GPRESSURE: 48771500 -13.8898 149.091 -97.4219 195.762 -102.019 -98.1181 -79.4582 86.2085 -27.2405 PRESSAVG: 48771500 95.2816 -44.1408 16.5248 -44.1408 -8.97199 -16.7119 16.5248 -16.7119 24.4996 GPRESSAVG: 48771500 95.1826 -44.5799 16.2105 -45.4105 -8.0826 -15.8036 16.3025 -15.6925 25.3702 TIMING: 48771500 CPU: 66207.1, 0.00838093/step Wall: 66207.1, 0.00838093/step, 2.85999 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48771500 1901.9324 10343.5138 6848.4349 83.4270 -67894.4086 -644.1265 0.0000 0.0000 22016.0572 -27345.1698 311.1200 -49361.2269 -27175.4918 310.6921 -82.3153 -47.7166 310750.8148 36.9364 37.4901 LDB: ============= START OF LOAD BALANCING ============== 66209.3 LDB: ============== END OF LOAD BALANCING =============== 66209.3 LDB: =============== DONE WITH MIGRATION ================ 66209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66209.6 LDB: Largest compute 754 load 0.040467 is 13.5% of average load 0.299239 LDB: Average compute 0.010248 is 3.4% of average load 0.299239 LDB: TIME 66209.6 LOAD: AVG 0.299239 MAX 0.320508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66209.6 LOAD: AVG 0.299239 MAX 0.320508 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66209.6 LOAD: AVG 0.299239 MAX 0.315467 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66209.6 LDB: =============== DONE WITH MIGRATION ================ 66209.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48772000 -100.224 289.722 -74.1341 289.722 21.7315 25.3275 -74.1341 25.3275 -37.1967 GPRESSURE: 48772000 -6.61075 176.436 -254.981 158.368 35.6403 0.576718 -336.817 82.8609 -79.2207 PRESSAVG: 48772000 4.91067 7.6366 6.61312 7.6366 18.6224 25.3755 6.61312 25.3755 -2.29099 GPRESSAVG: 48772000 6.32212 5.86417 4.89504 7.97396 18.5829 27.0862 7.68663 23.0252 -1.88641 TIMING: 48772000 CPU: 66211.3, 0.00846554/step Wall: 66211.3, 0.00846554/step, 2.88769 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48772000 1893.6357 10457.4571 6857.1496 82.4948 -67673.1354 -573.8357 0.0000 0.0000 21975.2465 -26980.9873 310.5433 -48956.2338 -26800.4582 312.0517 -38.5631 -16.7304 310556.8613 7.0807 7.6729 PRESSURE: 48772500 -46.6519 -124.699 376.453 -124.699 -587.421 -293.893 376.453 -293.893 466.223 GPRESSURE: 48772500 86.3509 73.7242 228.223 -68.6106 -431.229 -178.78 274.728 -269.367 289.71 PRESSAVG: 48772500 126.114 53.4483 -56.6933 53.4483 -66.5635 -8.50153 -56.6933 -8.50153 23.8232 GPRESSAVG: 48772500 127.383 55.8469 -55.215 53.4083 -67.6751 -7.59718 -55.3453 -8.83438 24.9118 TIMING: 48772500 CPU: 66215.5, 0.00850986/step Wall: 66215.5, 0.00850986/step, 2.90163 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48772500 1853.0725 10385.6201 6867.4210 90.7446 -67897.2910 -582.8841 0.0000 0.0000 21843.5855 -27439.7315 308.6827 -49283.3170 -27267.0456 311.3559 -55.9502 -18.3893 310217.8603 27.7912 28.2067 PRESSURE: 48773000 -117.704 -86.7038 -118.899 -86.7038 -174.882 23.7161 -118.899 23.7161 -315.283 GPRESSURE: 48773000 -219.669 -229.938 -283.239 -267.356 -144.784 -47.4572 147.231 96.0953 -227.691 PRESSAVG: 48773000 85.661 35.9283 14.9466 35.9283 -137.999 -1.76289 14.9466 -1.76289 -31.9109 GPRESSAVG: 48773000 84.8471 34.5738 15.0987 34.6328 -136.535 -2.61034 16.3225 -3.35099 -33.4073 TIMING: 48773000 CPU: 66219.8, 0.00857161/step Wall: 66219.8, 0.00857161/step, 2.92149 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48773000 1909.5315 10294.7309 6899.0468 84.1202 -67917.5670 -599.0302 0.0000 0.0000 21689.9081 -27639.2596 306.5110 -49329.1677 -27466.1481 309.1050 -202.6229 -197.3815 311610.2494 -28.0830 -28.3651 LDB: ============= START OF LOAD BALANCING ============== 66222.9 LDB: ============== END OF LOAD BALANCING =============== 66222.9 LDB: =============== DONE WITH MIGRATION ================ 66222.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66223.2 LDB: Largest compute 754 load 0.041793 is 14.0% of average load 0.298774 LDB: Average compute 0.010253 is 3.4% of average load 0.298774 LDB: TIME 66223.2 LOAD: AVG 0.298774 MAX 0.323661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66223.2 LOAD: AVG 0.298774 MAX 0.323661 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66223.2 LOAD: AVG 0.298774 MAX 0.315033 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66223.2 LDB: =============== DONE WITH MIGRATION ================ 66223.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48773500 -188.26 -121.989 -73.1057 -121.989 -279.282 212.683 -73.1057 212.683 -513.586 GPRESSURE: 48773500 -226.663 -302.981 109.482 -167.825 -228.827 352.998 -81.8864 202.394 -471.616 PRESSAVG: 48773500 0.672811 -10.5956 -29.522 -10.5956 -8.16797 41.5789 -29.522 41.5789 -0.267475 GPRESSAVG: 48773500 0.91257 -11.7128 -30.3845 -11.4386 -7.73993 43.0041 -28.5921 41.5553 0.514943 TIMING: 48773500 CPU: 66224.1, 0.00846888/step Wall: 66224.1, 0.00846888/step, 2.8853 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48773500 1842.9391 10330.3246 6859.6342 68.4011 -67587.4883 -812.1970 0.0000 0.0000 21736.9327 -27561.4535 307.1756 -49298.3862 -27382.5494 309.1127 -327.0428 -309.0355 311353.7978 -2.5875 -2.1041 PRESSURE: 48774000 554.344 109.838 -98.4591 109.838 140.212 -83.9511 -98.4591 -83.9511 130.349 GPRESSURE: 48774000 481.45 185.482 94.7827 182.369 139.672 -57.4196 -114.668 -109.592 236.653 PRESSAVG: 48774000 13.7969 -50.0083 -5.30331 -50.0083 -13.7056 1.04761 -5.30331 1.04761 -24.0896 GPRESSAVG: 48774000 15.5871 -49.7989 -5.6272 -52.1067 -14.1588 2.2434 -2.70006 3.02051 -24.5342 TIMING: 48774000 CPU: 66228.3, 0.00839658/step Wall: 66228.3, 0.00839658/step, 2.8595 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48774000 1885.1144 10331.9407 6805.5125 102.6932 -67845.9814 -598.0803 0.0000 0.0000 21963.4033 -27355.3977 310.3759 -49318.8010 -27181.9345 308.7695 274.9682 285.9246 311324.7113 -7.9994 -7.7020 PRESSURE: 48774500 831.097 -44.2309 82.0316 -44.2309 234.433 -288.685 82.0316 -288.685 1320.71 GPRESSURE: 48774500 910.877 258.887 -180.209 -159.943 404.144 -364.725 236.317 -195.089 1124.39 PRESSAVG: 48774500 -15.7673 -47.3397 -35.1756 -47.3397 13.0213 14.8276 -35.1756 14.8276 2.55066 GPRESSAVG: 48774500 -14.0243 -48.3646 -36.3608 -48.0845 10.7415 14.7152 -37.9561 13.5104 2.32483 TIMING: 48774500 CPU: 66232.5, 0.00842388/step Wall: 66232.5, 0.00842388/step, 2.86763 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48774500 1862.1591 10360.6791 6868.4782 79.9363 -68044.0385 -527.2010 0.0000 0.0000 21885.9470 -27514.0397 309.2814 -49399.9868 -27333.5211 310.2517 795.4128 813.1361 309389.6466 -0.0651 -0.3193 LDB: ============= START OF LOAD BALANCING ============== 66236.4 LDB: ============== END OF LOAD BALANCING =============== 66236.4 LDB: =============== DONE WITH MIGRATION ================ 66236.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66236.7 LDB: Largest compute 754 load 0.037802 is 12.7% of average load 0.298268 LDB: Average compute 0.010246 is 3.4% of average load 0.298268 LDB: TIME 66236.7 LOAD: AVG 0.298268 MAX 0.322287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66236.7 LOAD: AVG 0.298268 MAX 0.322287 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66236.7 LOAD: AVG 0.298268 MAX 0.314248 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66236.7 LDB: =============== DONE WITH MIGRATION ================ 66236.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48775000 WRITING COORDINATES TO RESTART FILE AT STEP 48775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48775000 447.884 -86.1223 -431.041 -86.1223 -19.6992 -80.9848 -431.041 -80.9848 -766.157 GPRESSURE: 48775000 479.078 39.5531 -480.005 -5.35293 -9.31264 -23.6933 -555.01 -71.2469 -744.349 PRESSAVG: 48775000 -20.6335 -11.8419 -42.9896 -11.8419 11.6185 -21.4378 -42.9896 -21.4378 34.6016 GPRESSAVG: 48775000 -19.8592 -11.5709 -44.8593 -11.9624 12.6261 -20.0754 -41.7687 -20.1901 35.5861 TIMING: 48775000 CPU: 66236.7, 0.0084946/step Wall: 66236.7, 0.0084946/step, 2.89052 hours remaining, 3852.460938 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: 48775000 1842.5027 10347.8337 6869.5108 82.1435 -67866.1680 -667.9920 0.0000 0.0000 22003.2187 -27388.9506 310.9386 -49392.1692 -27215.5538 310.6672 -112.6573 -91.5277 310348.8757 8.5288 9.4510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48775000 PRESSURE: 48775500 466.635 -145.102 -127.75 -145.102 323.506 -243.03 -127.75 -243.03 513.818 GPRESSURE: 48775500 392.173 -165.768 11.6712 236.712 392.5 -287.959 -81.4651 -62.6437 499.324 PRESSAVG: 48775500 12.4973 -10.5649 -8.40316 -10.5649 -3.28354 -86.9796 -8.40316 -86.9796 -11.9052 GPRESSAVG: 48775500 12.5485 -10.2788 -7.75452 -12.6517 -4.44867 -88.197 -9.63307 -86.3296 -12.3865 TIMING: 48775500 CPU: 66240.9, 0.00845869/step Wall: 66240.9, 0.00845869/step, 2.87713 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48775500 1825.1261 10410.4788 6846.5060 84.4528 -68109.5024 -408.4786 0.0000 0.0000 22027.1261 -27324.2912 311.2764 -49351.4173 -27158.3425 309.3090 434.6531 427.9991 310265.2845 -0.8971 -1.4289 PRESSURE: 48776000 95.5349 -206.666 -24.475 -206.666 -94.0284 -12.8635 -24.475 -12.8635 481.354 GPRESSURE: 48776000 278.71 -365.356 -134.37 -195.117 -162.467 -104.8 42.735 159.083 387.838 PRESSAVG: 48776000 13.4237 0.525948 38.4378 0.525948 1.88371 -16.8456 38.4378 -16.8456 -0.0892614 GPRESSAVG: 48776000 11.7789 -1.53072 37.9824 -0.693516 2.64437 -16.9112 40.5963 -18.9435 -1.11195 TIMING: 48776000 CPU: 66245.2, 0.00844488/step Wall: 66245.2, 0.00844488/step, 2.87126 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48776000 1858.9825 10247.1579 6896.2777 94.3096 -67703.4898 -677.8178 0.0000 0.0000 22016.5892 -27267.9908 311.1275 -49284.5799 -27098.2966 310.4950 160.9534 168.0270 310688.5503 5.0727 4.4371 LDB: ============= START OF LOAD BALANCING ============== 66249.9 LDB: ============== END OF LOAD BALANCING =============== 66249.9 LDB: =============== DONE WITH MIGRATION ================ 66249.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66250.3 LDB: Largest compute 132 load 0.037877 is 12.7% of average load 0.297911 LDB: Average compute 0.010205 is 3.4% of average load 0.297911 LDB: TIME 66250.3 LOAD: AVG 0.297911 MAX 0.325233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66250.3 LOAD: AVG 0.297911 MAX 0.325233 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66250.3 LOAD: AVG 0.297911 MAX 0.313848 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66250.3 LDB: =============== DONE WITH MIGRATION ================ 66250.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48776500 242.945 -66.1997 -39.649 -66.1997 732.718 525.861 -39.649 525.861 -764.426 GPRESSURE: 48776500 382.311 -191.623 47.0399 -46.701 487.534 527.569 109.544 246.498 -603.179 PRESSAVG: 48776500 3.15213 -41.5854 -1.56784 -41.5854 -11.3987 -19.2341 -1.56784 -19.2341 10.6135 GPRESSAVG: 48776500 2.80252 -40.7268 -0.596073 -39.2727 -12.4031 -18.6856 -2.03727 -19.6173 12.739 TIMING: 48776500 CPU: 66249.4, 0.00843117/step Wall: 66249.4, 0.00843117/step, 2.86543 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48776500 1882.0657 10223.3640 6874.1628 89.3624 -68050.6483 -445.9151 0.0000 0.0000 22241.6874 -27185.9211 314.3085 -49427.6085 -27012.7401 310.7593 70.4122 88.8883 311125.2224 0.7890 1.0461 PRESSURE: 48777000 -307.785 -399.012 126.617 -399.012 -353.962 -93.9398 126.617 -93.9398 28.0423 GPRESSURE: 48777000 -406.785 -389.952 64.6916 -188.944 -221.585 -16.4652 -75.0111 -261.211 89.3475 PRESSAVG: 48777000 -41.0465 -6.17413 32.9042 -6.17413 38.5525 67.2012 32.9042 67.2012 -0.524307 GPRESSAVG: 48777000 -40.2499 -3.77369 33.0311 -6.98675 39.6101 67.3935 33.2869 66.6029 0.281189 TIMING: 48777000 CPU: 66253.6, 0.00838447/step Wall: 66253.6, 0.00838447/step, 2.84839 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48777000 1880.7343 10348.8114 6853.0651 80.4421 -67606.8210 -702.0253 0.0000 0.0000 21927.8513 -27217.9420 309.8735 -49145.7933 -27045.4299 310.7828 -211.2349 -179.6742 310305.3059 -1.0061 -0.1196 PRESSURE: 48777500 -461.102 19.8973 -162.188 19.8973 -198.854 -82.4668 -162.188 -82.4668 317.794 GPRESSURE: 48777500 -389.04 29.7095 -232.824 77.7025 -79.1632 -162.732 -235.068 34.096 197.794 PRESSAVG: 48777500 -62.7238 -61.6062 -14.2945 -61.6062 48.9178 -30.3255 -14.2945 -30.3255 -8.90035 GPRESSAVG: 48777500 -61.6047 -64.3468 -14.6076 -61.1751 47.8694 -32.0575 -13.6313 -30.0762 -9.70381 TIMING: 48777500 CPU: 66257.8, 0.0083666/step Wall: 66257.8, 0.0083666/step, 2.84116 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48777500 1897.1188 10337.2247 6829.0832 94.7988 -67662.4936 -677.1617 0.0000 0.0000 21982.7059 -27198.7239 310.6487 -49181.4298 -27024.6160 310.0347 -114.0540 -90.1366 310802.3964 -7.5688 -7.8130 LDB: ============= START OF LOAD BALANCING ============== 66263.3 LDB: ============== END OF LOAD BALANCING =============== 66263.3 LDB: =============== DONE WITH MIGRATION ================ 66263.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66263.7 LDB: Largest compute 1400 load 0.041900 is 14.1% of average load 0.297215 LDB: Average compute 0.010230 is 3.4% of average load 0.297215 LDB: TIME 66263.7 LOAD: AVG 0.297215 MAX 0.32652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66263.7 LOAD: AVG 0.297215 MAX 0.32652 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66263.7 LOAD: AVG 0.297215 MAX 0.313274 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66263.7 LDB: =============== DONE WITH MIGRATION ================ 66263.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48778000 -28.3235 -266.856 -447.57 -266.856 -133.291 -356.004 -447.57 -356.004 277.559 GPRESSURE: 48778000 41.9997 -27.2483 -333.854 -175.057 -117.184 -305.198 -490.901 -229.821 261.086 PRESSAVG: 48778000 -58.1119 -45.874 -59.1194 -45.874 70.7412 -3.4591 -59.1194 -3.4591 1.59616 GPRESSAVG: 48778000 -58.1195 -43.6146 -59.0348 -46.0969 71.5417 -2.61417 -58.8196 -3.04221 3.18355 TIMING: 48778000 CPU: 66262, 0.0084414/step Wall: 66262, 0.0084414/step, 2.86539 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48778000 1920.3419 10501.4569 6800.7190 93.1112 -67727.3935 -569.2233 0.0000 0.0000 21901.6958 -27079.2921 309.5039 -48980.9879 -26915.4615 310.2275 38.6481 61.9670 309994.4511 4.7418 5.5352 PRESSURE: 48778500 -369.984 127.664 111.542 127.664 -980.114 -47.0569 111.542 -47.0569 26.2234 GPRESSURE: 48778500 -414.599 302.224 104.033 210.649 -777.147 -55.4039 -17.3242 25.1455 -56.3412 PRESSAVG: 48778500 18.8378 -33.4887 -51.4772 -33.4887 -37.0502 -12.3148 -51.4772 -12.3148 -1.72436 GPRESSAVG: 48778500 17.6976 -33.301 -51.573 -30.1036 -35.8201 -12.6606 -51.7252 -12.8507 -1.22314 TIMING: 48778500 CPU: 66266.2, 0.00844652/step Wall: 66266.2, 0.00844652/step, 2.86595 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48778500 1828.7082 10359.4995 6805.3502 83.6061 -67683.9937 -690.1516 0.0000 0.0000 22052.7458 -27244.2354 311.6385 -49296.9812 -27070.8652 310.9514 -441.2914 -416.0291 311306.4085 -6.6456 -6.4486 PRESSURE: 48779000 -514.632 -156.436 -21.1308 -156.436 76.4495 207.376 -21.1308 207.376 -336.976 GPRESSURE: 48779000 -612.806 -78.4301 -11.9029 10.9021 160.898 238.477 -186.608 215.851 -288.923 PRESSAVG: 48779000 8.51762 -37.7653 -22.3106 -37.7653 31.828 13.1209 -22.3106 13.1209 16.1044 GPRESSAVG: 48779000 7.65849 -37.7704 -22.1053 -40.2512 32.2631 14.7118 -21.0839 14.5538 16.1123 TIMING: 48779000 CPU: 66270.4, 0.0084661/step Wall: 66270.4, 0.0084661/step, 2.87142 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48779000 1834.4800 10458.5896 6869.3907 80.5742 -67318.9797 -1085.7904 0.0000 0.0000 22053.3817 -27108.3539 311.6475 -49161.7355 -26932.9635 311.6777 -258.3860 -246.9434 309495.7170 18.8167 18.6779 PRESSURE: 48779500 -477.207 -256.27 -95.9584 -256.27 -102.754 -274.966 -95.9584 -274.966 142.458 GPRESSURE: 48779500 -388.775 -215.525 -65.5406 -189.809 -105.36 -113.422 -167.676 -207.765 54.5277 PRESSAVG: 48779500 -26.798 -38.8094 63.1646 -38.8094 36.6255 3.3291 63.1646 3.3291 -8.80497 GPRESSAVG: 48779500 -27.2691 -39.4533 63.0118 -39.7636 36.9374 2.94329 62.2664 2.7393 -7.50753 TIMING: 48779500 CPU: 66274.7, 0.00852348/step Wall: 66274.7, 0.00852348/step, 2.8897 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48779500 1879.1137 10413.3136 6863.7135 100.3421 -67756.8934 -692.2523 0.0000 0.0000 22047.2253 -27145.4374 311.5605 -49192.6627 -26979.2075 311.0445 -145.8343 -146.5359 310231.0978 0.3408 0.7203 LDB: ============= START OF LOAD BALANCING ============== 66276.9 LDB: ============== END OF LOAD BALANCING =============== 66276.9 LDB: =============== DONE WITH MIGRATION ================ 66276.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66277.3 LDB: Largest compute 754 load 0.037716 is 12.7% of average load 0.296157 LDB: Average compute 0.010218 is 3.5% of average load 0.296157 LDB: TIME 66277.3 LOAD: AVG 0.296157 MAX 0.331029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66277.3 LOAD: AVG 0.296157 MAX 0.331029 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66277.3 LOAD: AVG 0.296157 MAX 0.31225 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66277.3 LDB: =============== DONE WITH MIGRATION ================ 66277.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48780000 WRITING COORDINATES TO RESTART FILE AT STEP 48780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48780000 -263.577 14.3919 -177.233 14.3919 0.216769 406.511 -177.233 406.511 126.47 GPRESSURE: 48780000 -403.429 6.49569 -177.841 -111.423 112.402 468.601 2.57551 461.297 228.493 PRESSAVG: 48780000 -9.39023 -22.9481 -95.579 -22.9481 15.5577 -0.00646494 -95.579 -0.00646492 0.762558 GPRESSAVG: 48780000 -9.33325 -19.8754 -95.3731 -25.9714 17.2313 1.1902 -95.125 -0.125153 1.54775 TIMING: 48780000 CPU: 66279, 0.00854194/step Wall: 66279, 0.00854194/step, 2.89477 hours remaining, 3852.460938 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: 48780000 1856.0270 10258.6623 6883.5932 93.2890 -67934.6382 -551.1926 0.0000 0.0000 22073.0006 -27321.2587 311.9247 -49394.2593 -27151.9351 309.6641 -45.6301 -20.8445 310164.3165 2.3100 3.1486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48780000 PRESSURE: 48780500 -103.447 -10.0014 131.57 -10.0014 -315.728 113.424 131.57 113.424 -51.8661 GPRESSURE: 48780500 -48.1233 40.5477 132.269 56.3615 -173.052 54.5785 188.789 242.917 -119.464 PRESSAVG: 48780500 16.7173 -1.89145 17.4298 -1.89145 53.5862 8.20121 17.4298 8.20121 -8.07294 GPRESSAVG: 48780500 18.0007 -2.63444 16.3964 0.0428302 54.6338 9.37153 17.618 10.0089 -7.54408 TIMING: 48780500 CPU: 66283.2, 0.00840885/step Wall: 66283.2, 0.00840885/step, 2.8485 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48780500 1878.6410 10210.7205 6800.4998 76.9909 -67773.2715 -691.6864 0.0000 0.0000 22083.3161 -27414.7897 312.0705 -49498.1058 -27245.3316 310.1586 -157.0137 -113.5465 311171.9380 20.7435 21.6968 PRESSURE: 48781000 206.432 -161.665 -431.815 -161.665 -397.246 63.0072 -431.815 63.0072 -577.019 GPRESSURE: 48781000 0.560828 -43.8552 -445.535 -122.621 -233.281 36.6415 -361.9 23.4898 -460.576 PRESSAVG: 48781000 31.6594 -0.565403 -11.6755 -0.565403 -31.0167 29.7031 -11.6755 29.7031 15.216 GPRESSAVG: 48781000 32.4558 0.772686 -11.909 0.346888 -31.856 30.7616 -13.4029 28.7329 12.5318 TIMING: 48781000 CPU: 66287.4, 0.00838342/step Wall: 66287.4, 0.00838342/step, 2.83872 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48781000 1954.0549 10256.9715 6815.3617 71.3860 -67675.0862 -708.7062 0.0000 0.0000 21957.5087 -27328.5096 310.2926 -49286.0184 -27164.2453 309.4580 -255.9444 -231.0984 311034.0954 5.2862 4.3772 LDB: ============= START OF LOAD BALANCING ============== 66290.4 LDB: ============== END OF LOAD BALANCING =============== 66290.4 LDB: =============== DONE WITH MIGRATION ================ 66290.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66290.8 LDB: Largest compute 1092 load 0.038695 is 13.0% of average load 0.298668 LDB: Average compute 0.010253 is 3.4% of average load 0.298668 LDB: TIME 66290.8 LOAD: AVG 0.298668 MAX 0.320564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66290.8 LOAD: AVG 0.298668 MAX 0.320564 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66290.8 LOAD: AVG 0.298668 MAX 0.314656 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66290.8 LDB: =============== DONE WITH MIGRATION ================ 66290.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48781500 173.397 -290.402 -38.9985 -290.402 -206.8 -279.844 -38.9985 -279.844 -461.542 GPRESSURE: 48781500 178.663 -63.7925 8.66098 -151.168 -134.4 -301.543 210.976 -427.317 -397.36 PRESSAVG: 48781500 -14.3748 -79.0929 0.062689 -79.0929 38.1988 -73.3413 0.062689 -73.3413 -3.40686 GPRESSAVG: 48781500 -15.6389 -79.5899 -0.0923117 -78.0314 37.7459 -74.2508 -1.46063 -72.443 -2.47794 TIMING: 48781500 CPU: 66291.6, 0.00840429/step Wall: 66291.6, 0.00840429/step, 2.84462 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48781500 1838.3186 10256.6179 6870.2163 73.6051 -67687.1180 -748.0387 0.0000 0.0000 22026.8468 -27369.5519 311.2725 -49396.3987 -27193.6720 310.4676 -164.9817 -117.6986 309433.2951 6.8057 6.5430 PRESSURE: 48782000 -105.809 101.796 253.934 101.796 -47.0755 -224.488 253.934 -224.488 372.447 GPRESSURE: 48782000 -83.481 97.947 80.2859 -9.12925 74.7683 -195.69 141.838 -262.151 278.721 PRESSAVG: 48782000 7.64762 -55.9945 25.9985 -55.9945 -20.801 -8.16855 25.9985 -8.16855 -31.4684 GPRESSAVG: 48782000 9.25462 -56.0568 25.3758 -55.8397 -20.262 -7.56057 24.4309 -12.9385 -30.915 TIMING: 48782000 CPU: 66295.8, 0.00842333/step Wall: 66295.8, 0.00842333/step, 2.84989 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48782000 1840.0385 10313.8123 6801.1313 79.0998 -67709.7416 -676.0504 0.0000 0.0000 22166.3099 -27185.4001 313.2433 -49351.7101 -27023.3514 309.8852 73.1873 90.0026 310511.7508 -14.8739 -13.9742 PRESSURE: 48782500 -968.413 -34.0609 -31.8009 -34.0609 -439.14 111.684 -31.8009 111.684 -450.834 GPRESSURE: 48782500 -781.666 -124.664 71.1203 215.7 -428.65 99.2982 -59.4575 163.241 -534.62 PRESSAVG: 48782500 -56.7663 -99.1874 -9.11256 -99.1874 62.7283 51.1484 -9.11256 51.1484 -6.64827 GPRESSAVG: 48782500 -53.8417 -102.03 -8.58343 -98.2122 62.892 52.8513 -10.8228 50.1131 -8.0545 TIMING: 48782500 CPU: 66300, 0.00837034/step Wall: 66300, 0.00837034/step, 2.8308 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48782500 1828.9267 10302.3279 6870.1650 84.9486 -67409.8994 -1023.4825 0.0000 0.0000 22001.8054 -27345.2083 310.9186 -49347.0137 -27169.4471 311.3254 -619.4624 -581.6451 311097.9621 -0.2287 0.3320 LDB: ============= START OF LOAD BALANCING ============== 66303.9 LDB: ============== END OF LOAD BALANCING =============== 66303.9 LDB: =============== DONE WITH MIGRATION ================ 66303.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66304.2 LDB: Largest compute 754 load 0.040727 is 13.7% of average load 0.297761 LDB: Average compute 0.010245 is 3.4% of average load 0.297761 LDB: TIME 66304.2 LOAD: AVG 0.297761 MAX 0.319402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66304.2 LOAD: AVG 0.297761 MAX 0.319402 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66304.2 LOAD: AVG 0.297761 MAX 0.313785 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66304.2 LDB: =============== DONE WITH MIGRATION ================ 66304.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48783000 -374.477 69.6465 -64.7212 69.6465 98.5156 -123.771 -64.7212 -123.771 -832.006 GPRESSURE: 48783000 -320.494 146.031 -62.7997 29.0418 -48.0746 -63.501 -12.7191 -119.917 -689.927 PRESSAVG: 48783000 10.6134 -56.2454 -9.46334 -56.2454 -15.546 -37.7118 -9.46334 -37.7118 44.603 GPRESSAVG: 48783000 9.83239 -54.8863 -12.0181 -56.5258 -15.6075 -38.8825 -9.46067 -36.7048 46.2169 TIMING: 48783000 CPU: 66304.2, 0.00838691/step Wall: 66304.2, 0.00838691/step, 2.83524 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48783000 1904.7332 10360.5634 6836.6890 79.5591 -67678.4077 -775.7130 0.0000 0.0000 21989.0812 -27283.4948 310.7388 -49272.5759 -27107.4349 311.0904 -369.3225 -352.8320 309521.6950 13.2235 13.4806 PRESSURE: 48783500 58.8299 136.498 74.4348 136.498 -494.577 -52.0903 74.4348 -52.0903 333.519 GPRESSURE: 48783500 168.446 104.206 2.36334 265.05 -487.878 155.671 43.7783 -82.1091 234.791 PRESSAVG: 48783500 67.4996 -17.6725 78.1607 -17.6725 -36.6458 -11.4985 78.1607 -11.4985 14.5927 GPRESSAVG: 48783500 69.4682 -20.1976 79.8542 -17.6943 -36.9455 -10.5601 78.319 -13.3244 14.2137 TIMING: 48783500 CPU: 66308.3, 0.00838166/step Wall: 66308.3, 0.00838166/step, 2.8323 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48783500 1837.3636 10485.2287 6938.0059 75.6931 -67636.3268 -713.2262 0.0000 0.0000 21915.3129 -27097.9489 309.6964 -49013.2618 -26934.3254 310.1720 -34.0761 -28.2133 310043.5799 15.1488 15.5788 PRESSURE: 48784000 -151.897 3.69111 89.9156 3.69111 -28.5669 9.43829 89.9156 9.43829 415.801 GPRESSURE: 48784000 93.74 -101.587 25.5405 123.821 -54.6657 -78.1091 122.991 -81.7823 232.497 PRESSAVG: 48784000 69.0489 5.16815 -21.0218 5.16815 -18.8473 -6.48848 -21.0218 -6.48848 -17.5243 GPRESSAVG: 48784000 67.1486 4.8414 -21.5258 6.15819 -16.8707 -6.50972 -21.7969 -7.48517 -18.1224 TIMING: 48784000 CPU: 66312.5, 0.00837178/step Wall: 66312.5, 0.00837178/step, 2.8278 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48784000 1871.5678 10370.3046 6882.2327 89.8981 -68015.5729 -420.4799 0.0000 0.0000 21931.4514 -27290.5983 309.9244 -49222.0496 -27126.2274 311.0886 78.4458 90.5239 311080.2342 10.8924 10.7185 LDB: ============= START OF LOAD BALANCING ============== 66317.3 LDB: ============== END OF LOAD BALANCING =============== 66317.3 LDB: =============== DONE WITH MIGRATION ================ 66317.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66317.6 LDB: Largest compute 754 load 0.038350 is 12.9% of average load 0.297522 LDB: Average compute 0.010234 is 3.4% of average load 0.297522 LDB: TIME 66317.6 LOAD: AVG 0.297522 MAX 0.321098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66317.6 LOAD: AVG 0.297522 MAX 0.321098 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66317.6 LOAD: AVG 0.297522 MAX 0.313623 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66317.6 LDB: =============== DONE WITH MIGRATION ================ 66317.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48784500 -670.707 15.9056 79.5551 15.9056 143.605 105.171 79.5551 105.171 -46.4006 GPRESSURE: 48784500 -623.325 298.859 -12.2958 -143.401 192.534 -9.20681 186.422 -22.7416 -39.6189 PRESSAVG: 48784500 -49.1338 18.7894 27.899 18.7894 56.3969 47.7101 27.899 47.7101 -14.3597 GPRESSAVG: 48784500 -49.9175 17.9585 26.196 17.4864 57.5121 46.7856 27.8592 49.352 -12.4864 TIMING: 48784500 CPU: 66316.7, 0.0083446/step Wall: 66316.7, 0.0083446/step, 2.81746 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48784500 1830.6399 10297.3043 6838.9929 86.4748 -67566.1556 -768.8451 0.0000 0.0000 21863.6153 -27417.9734 308.9658 -49281.5887 -27246.1903 309.3889 -191.1678 -156.8036 311765.1304 -2.3656 -1.6306 WRITING COORDINATES TO DCD FILE AT STEP 48785000 WRITING COORDINATES TO RESTART FILE AT STEP 48785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48785000 -87.857 1.12353 -51.3806 1.12353 -388.235 251.633 -51.3806 251.633 -7.23694 GPRESSURE: 48785000 -80.3909 21.2226 -88.3425 23.6344 -255.712 207.586 -48.2876 317.16 -101.095 PRESSAVG: 48785000 -2.57592 -38.9529 31.9065 -38.9529 12.6646 -30.358 31.9065 -30.358 -8.18389 GPRESSAVG: 48785000 -0.977683 -37.6545 32.5282 -39.3064 12.2031 -31.6448 30.1137 -32.3361 -9.48599 TIMING: 48785000 CPU: 66320.9, 0.00835644/step Wall: 66320.9, 0.00835644/step, 2.8203 hours remaining, 3852.460938 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: 48785000 1898.3342 10355.9418 6822.9417 70.8943 -67545.8860 -781.0201 0.0000 0.0000 21790.7468 -27388.0473 307.9360 -49178.7941 -27220.0616 309.5728 -161.1097 -145.7329 311331.4297 0.6349 0.5798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48785000 PRESSURE: 48785500 -182.852 -72.0379 -363.217 -72.0379 -353.242 165.682 -363.217 165.682 -221.039 GPRESSURE: 48785500 -223.7 4.93486 -241.337 114.677 -281.053 156.703 -192.546 302.668 -247.116 PRESSAVG: 48785500 -36.8832 78.9641 28.2964 78.9641 13.6951 -22.9399 28.2964 -22.9399 -0.946426 GPRESSAVG: 48785500 -36.6553 78.6169 27.2145 79.4475 14.2961 -21.9652 27.6918 -20.897 1.19318 TIMING: 48785500 CPU: 66325.1, 0.00839307/step Wall: 66325.1, 0.00839307/step, 2.8315 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48785500 1835.5947 10265.4436 6891.1771 72.1204 -67779.5326 -744.3576 0.0000 0.0000 22006.4041 -27453.1503 310.9836 -49459.5545 -27275.1571 310.2591 -252.3778 -250.6231 310330.2153 -8.0449 -7.0553 LDB: ============= START OF LOAD BALANCING ============== 66330.7 LDB: ============== END OF LOAD BALANCING =============== 66330.7 LDB: =============== DONE WITH MIGRATION ================ 66330.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66331 LDB: Largest compute 754 load 0.039634 is 13.3% of average load 0.297390 LDB: Average compute 0.010215 is 3.4% of average load 0.297390 LDB: TIME 66331 LOAD: AVG 0.29739 MAX 0.325041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66331 LOAD: AVG 0.29739 MAX 0.325041 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66331 LOAD: AVG 0.29739 MAX 0.312615 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66331 LDB: =============== DONE WITH MIGRATION ================ 66331 Info: useSync: 1 useProxySync: 0 PRESSURE: 48786000 -74.3009 234.534 218.513 234.534 292.227 -282.478 218.513 -282.478 -217.571 GPRESSURE: 48786000 14.2682 130.621 155.278 270.247 244.182 -275.846 86.9687 -242.121 -186.692 PRESSAVG: 48786000 -85.8103 30.0712 22.8644 30.0712 4.24169 -53.3914 22.8644 -53.3914 10.8175 GPRESSAVG: 48786000 -86.4198 31.5541 22.7415 28.2907 2.67251 -52.9418 22.6779 -51.6258 10.0284 TIMING: 48786000 CPU: 66329.3, 0.00841531/step Wall: 66329.3, 0.00841531/step, 2.83783 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48786000 1849.7948 10377.6896 6825.7861 85.4714 -67538.4211 -705.1822 0.0000 0.0000 22025.1653 -27079.6962 311.2487 -49104.8615 -26912.9116 310.6709 0.1184 23.9192 310851.4303 -23.5837 -24.5730 PRESSURE: 48786500 -242.001 281.184 399.32 281.184 -165.446 115.815 399.32 115.815 693.904 GPRESSURE: 48786500 -95.7126 322.342 433.479 75.4688 -164.632 0.466469 413.879 122.723 560.643 PRESSAVG: 48786500 4.88297 -6.97363 -3.18642 -6.97363 -5.29772 31.789 -3.18642 31.789 -11.1507 GPRESSAVG: 48786500 5.59144 -5.8833 -3.11024 -8.0571 -6.19891 31.17 -3.21869 30.613 -11.4262 TIMING: 48786500 CPU: 66333.5, 0.00835512/step Wall: 66333.5, 0.00835512/step, 2.81637 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48786500 1801.2244 10213.9611 6832.1249 90.9125 -67834.6776 -524.3783 0.0000 0.0000 22070.9006 -27349.9324 311.8950 -49420.8330 -27173.4017 311.2038 95.4857 100.0995 310643.1571 -3.8551 -4.0112 PRESSURE: 48787000 -250.653 -113.68 -56.981 -113.68 -450.84 -522.001 -56.981 -522.001 222.595 GPRESSURE: 48787000 -272.481 -6.0784 -167.245 96.2463 -489.901 -353.67 46.106 -491.857 363.284 PRESSAVG: 48787000 -9.09723 77.6426 -15.149 77.6426 -20.559 -35.6723 -15.149 -35.6723 25.8736 GPRESSAVG: 48787000 -9.64108 77.3716 -14.8732 79.3287 -19.9681 -34.233 -15.9338 -35.6431 25.5362 TIMING: 48787000 CPU: 66337.7, 0.00840051/step Wall: 66337.7, 0.00840051/step, 2.83051 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48787000 1916.0305 10364.7382 6873.4793 86.2788 -67623.6294 -699.8453 0.0000 0.0000 21767.2641 -27315.6838 307.6042 -49082.9479 -27140.7890 309.2137 -159.6328 -133.0326 310429.6060 -1.2609 -1.3577 PRESSURE: 48787500 -204.622 124.012 -112.922 124.012 199.157 -38.1995 -112.922 -38.1995 -599.368 GPRESSURE: 48787500 -127.937 54.5252 -243.856 137.626 266.387 -181.785 -143.561 104.416 -688.803 PRESSAVG: 48787500 -3.0263 52.2118 17.3209 52.2118 42.1347 -43.2655 17.3209 -43.2655 23.9057 GPRESSAVG: 48787500 -1.85095 52.622 15.2253 52.0353 42.8483 -43.3574 17.4762 -41.7129 24.5361 TIMING: 48787500 CPU: 66341.9, 0.00839366/step Wall: 66341.9, 0.00839366/step, 2.82703 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48787500 1856.3807 10287.0513 6853.2147 76.7467 -67802.3372 -670.4114 0.0000 0.0000 21907.2274 -27492.1278 309.5821 -49399.3552 -27317.3182 308.8552 -201.6108 -183.4508 310146.9862 21.0047 21.8445 LDB: ============= START OF LOAD BALANCING ============== 66344.1 LDB: ============== END OF LOAD BALANCING =============== 66344.1 LDB: =============== DONE WITH MIGRATION ================ 66344.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66344.4 LDB: Largest compute 754 load 0.040759 is 13.7% of average load 0.297362 LDB: Average compute 0.010210 is 3.4% of average load 0.297362 LDB: TIME 66344.4 LOAD: AVG 0.297362 MAX 0.323484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66344.4 LOAD: AVG 0.297362 MAX 0.323484 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66344.4 LOAD: AVG 0.297362 MAX 0.312164 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66344.4 LDB: =============== DONE WITH MIGRATION ================ 66344.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48788000 251.213 -97.4523 291.247 -97.4523 386.566 -367.015 291.247 -367.015 330.739 GPRESSURE: 48788000 549.434 -164.687 216.102 -83.9405 230.178 -405.659 289.216 -247.465 175.416 PRESSAVG: 48788000 56.9627 57.4902 20.7034 57.4902 -58.7486 -17.7099 20.7034 -17.7099 9.5605 GPRESSAVG: 48788000 59.1029 56.9132 22.28 57.1526 -58.8227 -16.9001 22.2932 -17.2181 8.2508 TIMING: 48788000 CPU: 66346, 0.00835349/step Wall: 66346, 0.00835349/step, 2.81234 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48788000 1830.1561 10363.9575 6875.4540 84.4588 -67818.1449 -652.7811 0.0000 0.0000 21820.5310 -27496.3686 308.3569 -49316.8995 -27324.2967 308.8358 322.8394 318.3428 312064.2943 2.5915 2.8437 PRESSURE: 48788500 226.947 -517.306 -31.2164 -517.306 -236.433 -138.16 -31.2164 -138.16 -569.903 GPRESSURE: 48788500 157.202 -635.394 53.6931 -497.177 -161.059 -165.327 -252.249 -228.844 -506.738 PRESSAVG: 48788500 28.9004 7.13549 3.89645 7.13549 -12.3157 39.569 3.89645 39.569 -9.07364 GPRESSAVG: 48788500 26.2894 4.74379 3.45435 5.88987 -9.67304 39.4993 4.722 38.5932 -9.89069 TIMING: 48788500 CPU: 66350.2, 0.00837082/step Wall: 66350.2, 0.00837082/step, 2.81701 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48788500 1834.7004 10234.2420 6855.4816 79.0972 -67622.8080 -651.6813 0.0000 0.0000 21907.2490 -27363.7193 309.5824 -49270.9683 -27190.8380 309.5244 -193.1297 -170.1983 311183.4509 2.5037 2.2419 PRESSURE: 48789000 188.401 -112.724 564.279 -112.724 122.919 333.375 564.279 333.375 169.451 GPRESSURE: 48789000 176.067 -45.8608 362.06 -138.179 210.893 230.548 390.805 255.563 204.785 PRESSAVG: 48789000 36.2267 50.8996 27.0811 50.8996 -15.1347 23.6347 27.0811 23.6347 -9.10603 GPRESSAVG: 48789000 37.5184 50.3831 28.384 50.1583 -15.3907 23.004 27.587 22.2203 -10.2629 TIMING: 48789000 CPU: 66354.4, 0.00835767/step Wall: 66354.4, 0.00835767/step, 2.81143 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48789000 1900.8849 10263.3291 6908.7417 86.3855 -67958.4742 -542.6965 0.0000 0.0000 21984.5117 -27357.3179 310.6742 -49341.8295 -27180.8830 309.1919 160.2570 197.2483 311502.2669 3.9953 3.9549 LDB: ============= START OF LOAD BALANCING ============== 66357.5 LDB: ============== END OF LOAD BALANCING =============== 66357.5 LDB: =============== DONE WITH MIGRATION ================ 66357.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66357.8 LDB: Largest compute 131 load 0.037150 is 12.5% of average load 0.298206 LDB: Average compute 0.010252 is 3.4% of average load 0.298206 LDB: TIME 66357.8 LOAD: AVG 0.298206 MAX 0.322708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66357.8 LOAD: AVG 0.298206 MAX 0.322708 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66357.8 LOAD: AVG 0.298206 MAX 0.314262 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66357.8 LDB: =============== DONE WITH MIGRATION ================ 66357.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48789500 294.222 -54.1849 -183.508 -54.1849 151.889 -9.6185 -183.508 -9.6185 -398.431 GPRESSURE: 48789500 198.511 -60.1406 -57.7148 -119.057 239.58 -128.244 -277.873 -15.6635 -320.712 PRESSAVG: 48789500 45.8182 58.2106 20.8057 58.2106 -16.1973 5.35442 20.8057 5.35442 17.9454 GPRESSAVG: 48789500 45.5856 59.5726 19.5905 59.4904 -15.94 6.20171 21.8506 5.00345 17.3295 TIMING: 48789500 CPU: 66358.6, 0.00835003/step Wall: 66358.6, 0.00835004/step, 2.8077 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48789500 1892.7104 10216.4026 6867.7194 75.4628 -67709.3825 -697.5944 0.0000 0.0000 22026.1157 -27328.5660 311.2622 -49354.6817 -27151.0525 309.5603 15.8932 39.1265 310146.3061 15.8555 15.6584 WRITING COORDINATES TO DCD FILE AT STEP 48790000 WRITING COORDINATES TO RESTART FILE AT STEP 48790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48790000 -872.598 14.606 534.401 14.606 -596.088 -142.132 534.401 -142.132 -102.706 GPRESSURE: 48790000 -715.846 -77.958 419.037 -90.5009 -651.89 -162.789 537.004 96.9377 -169.955 PRESSAVG: 48790000 22.3845 24.8536 51.6849 24.8536 -1.15699 -0.871099 51.6849 -0.871099 4.18614 GPRESSAVG: 48790000 23.4027 24.3589 52.1429 25.301 -0.892006 -2.6177 48.391 -0.467949 4.86876 TIMING: 48790000 CPU: 66362.8, 0.00840722/step Wall: 66362.8, 0.00840722/step, 2.82576 hours remaining, 3852.460938 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: 48790000 1939.9085 10359.3029 6845.9069 69.3916 -67495.0664 -877.7315 0.0000 0.0000 21724.5773 -27433.7107 307.0010 -49158.2880 -27261.9398 309.8630 -523.7973 -512.5636 311992.9955 8.4712 9.1265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48790000 PRESSURE: 48790500 -171.836 165.973 100.818 165.973 -889.925 -307.102 100.818 -307.102 -114.855 GPRESSURE: 48790500 -156.648 107.909 184.253 97.5475 -776.689 -182.965 273.986 -280.371 -189.915 PRESSAVG: 48790500 43.7457 29.2296 74.7604 29.2296 -16.4376 -59.4211 74.7604 -59.4211 -0.45708 GPRESSAVG: 48790500 44.7035 30.7373 75.7773 29.0823 -18.2441 -58.3923 76.0704 -57.7428 -0.97587 TIMING: 48790500 CPU: 66367, 0.00844792/step Wall: 66367, 0.00844792/step, 2.83827 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48790500 1865.2143 10227.5740 6937.7691 88.0753 -67818.3556 -674.1049 0.0000 0.0000 21698.0773 -27675.7505 306.6265 -49373.8279 -27503.2498 308.6510 -392.2054 -374.4173 310689.1012 8.9503 8.4945 LDB: ============= START OF LOAD BALANCING ============== 66370.9 LDB: ============== END OF LOAD BALANCING =============== 66370.9 LDB: =============== DONE WITH MIGRATION ================ 66370.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66371.3 LDB: Largest compute 754 load 0.037784 is 12.7% of average load 0.298077 LDB: Average compute 0.010213 is 3.4% of average load 0.298077 LDB: TIME 66371.3 LOAD: AVG 0.298077 MAX 0.324206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66371.3 LOAD: AVG 0.298077 MAX 0.324206 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66371.3 LOAD: AVG 0.298077 MAX 0.313924 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66371.3 LDB: =============== DONE WITH MIGRATION ================ 66371.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48791000 261.142 -373.031 327.234 -373.031 534.234 462.486 327.234 462.486 197.233 GPRESSURE: 48791000 355.36 -196.128 281.68 -363.022 574.216 525.214 233.99 543.823 125.537 PRESSAVG: 48791000 -19.0164 -1.27872 41.7819 -1.27872 1.77614 33.4125 41.7819 33.4125 11.1432 GPRESSAVG: 48791000 -17.8658 -4.04153 41.6778 0.574287 2.54052 34.3417 40.3937 33.0274 9.45924 TIMING: 48791000 CPU: 66371.2, 0.00842969/step Wall: 66371.2, 0.00842969/step, 2.83097 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48791000 1891.1463 10364.8005 6920.1276 84.6947 -67931.9225 -542.8565 0.0000 0.0000 21860.3550 -27353.6549 308.9197 -49214.0098 -27180.4672 309.4437 330.8695 351.7041 310343.8861 -2.0323 -1.9553 PRESSURE: 48791500 999.493 202.758 17.5016 202.758 1003.2 8.54581 17.5016 8.54581 -134.836 GPRESSURE: 48791500 965.856 91.3859 289.663 262.481 857.181 201.099 160.41 -47.7826 36.8975 PRESSAVG: 48791500 9.40575 63.4413 35.7764 63.4413 0.65034 -3.25796 35.7764 -3.25796 3.41708 GPRESSAVG: 48791500 8.45139 63.8749 34.5512 63.3867 -0.545119 -4.06815 36.7613 -3.21698 3.58932 TIMING: 48791500 CPU: 66375.4, 0.00841369/step Wall: 66375.4, 0.00841369/step, 2.82443 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48791500 1849.8121 10355.9869 6853.8810 101.2830 -67802.2942 -543.3684 0.0000 0.0000 22109.9315 -27074.7681 312.4466 -49184.6996 -26906.8169 311.2416 622.6196 619.9781 310252.1532 4.4911 3.8319 PRESSURE: 48792000 -420.838 -162.182 -343.972 -162.182 -14.5977 341.25 -343.972 341.25 181.494 GPRESSURE: 48792000 -469.544 -63.4814 -361.116 -374.557 111.454 222.012 -181.874 447.411 163.961 PRESSAVG: 48792000 13.1689 9.36416 30.9352 9.36416 -2.49808 0.640199 30.9352 0.640199 -14.1061 GPRESSAVG: 48792000 12.6375 6.98683 31.4982 10.0765 -1.65534 1.92647 29.8386 1.87009 -14.3702 TIMING: 48792000 CPU: 66379.7, 0.00845357/step Wall: 66379.7, 0.00845357/step, 2.83664 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48792000 1859.2595 10356.2740 6848.7673 84.8981 -67510.2008 -783.7547 0.0000 0.0000 21942.3245 -27202.4320 310.0781 -49144.7565 -27032.4038 310.8774 -84.6472 -64.7100 311773.6112 -1.1451 -1.1293 LDB: ============= START OF LOAD BALANCING ============== 66384.4 LDB: ============== END OF LOAD BALANCING =============== 66384.4 LDB: =============== DONE WITH MIGRATION ================ 66384.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66384.7 LDB: Largest compute 952 load 0.039409 is 13.2% of average load 0.298467 LDB: Average compute 0.010247 is 3.4% of average load 0.298467 LDB: TIME 66384.7 LOAD: AVG 0.298467 MAX 0.321321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66384.8 LOAD: AVG 0.298467 MAX 0.321321 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66384.8 LOAD: AVG 0.298467 MAX 0.314586 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66384.8 LDB: =============== DONE WITH MIGRATION ================ 66384.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48792500 594.399 -126.231 277.735 -126.231 -320.455 -470.058 277.735 -470.058 -153.362 GPRESSURE: 48792500 489.868 242.262 204.654 -183.345 -209.427 -462.359 184.734 -360.733 -99.1089 PRESSAVG: 48792500 5.93148 23.7448 56.4233 23.7448 31.4025 66.2537 56.4233 66.2537 -4.16966 GPRESSAVG: 48792500 5.36026 20.8651 55.5994 24.291 31.2216 69.1556 58.6464 64.6168 -4.64818 TIMING: 48792500 CPU: 66383.9, 0.00841039/step Wall: 66383.9, 0.00841039/step, 2.82099 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48792500 1849.6350 10383.7115 6819.4234 69.8800 -67653.6096 -754.7100 0.0000 0.0000 21811.2633 -27474.4063 308.2260 -49285.6696 -27302.8200 308.7966 40.1939 60.4442 312312.9514 11.0548 10.6445 PRESSURE: 48793000 -435.344 -36.2085 -177.694 -36.2085 -219.987 -101.358 -177.694 -101.358 -383.382 GPRESSURE: 48793000 -431.58 -31.0078 -62.3722 79.8449 -232.353 -234.797 -182.948 -180.007 -252.496 PRESSAVG: 48793000 61.1447 -26.6604 40.2212 -26.6604 -27.1863 -0.563182 40.2212 -0.563182 32.2294 GPRESSAVG: 48793000 60.9531 -27.1745 40.2891 -26.7338 -26.6613 -0.161661 40.5586 0.495068 30.739 TIMING: 48793000 CPU: 66388.1, 0.00839121/step Wall: 66388.1, 0.00839121/step, 2.81339 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48793000 1858.4597 10340.3509 6821.5110 86.2745 -67445.2281 -759.5096 0.0000 0.0000 21742.9637 -27355.1779 307.2608 -49098.1416 -27178.6031 309.0876 -346.2377 -305.4761 311848.3290 22.0626 21.6770 PRESSURE: 48793500 392.161 -164.788 10.8018 -164.788 241.078 260.332 10.8018 260.332 -137.543 GPRESSURE: 48793500 301.723 -161.156 149.217 -211.149 344.309 220.558 -60.5414 340.569 -104.921 PRESSAVG: 48793500 17.1483 -53.5638 22.9306 -53.5638 -45.7685 9.8439 22.9306 9.8439 -12.8765 GPRESSAVG: 48793500 17.9904 -54.663 20.2243 -51.9601 -46.0685 9.59774 25.3404 9.67423 -14.6679 TIMING: 48793500 CPU: 66392.3, 0.00840407/step Wall: 66392.3, 0.00840407/step, 2.81653 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48793500 1834.6252 10202.8741 6780.8573 86.1160 -67444.6286 -695.6658 0.0000 0.0000 21999.5009 -27236.3209 310.8861 -49235.8218 -27056.1195 308.2956 165.2321 180.3704 311096.3325 -13.8322 -14.2487 LDB: ============= START OF LOAD BALANCING ============== 66397.8 LDB: ============== END OF LOAD BALANCING =============== 66397.8 LDB: =============== DONE WITH MIGRATION ================ 66397.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66398.2 LDB: Largest compute 754 load 0.038526 is 12.9% of average load 0.298011 LDB: Average compute 0.010194 is 3.4% of average load 0.298011 LDB: TIME 66398.2 LOAD: AVG 0.298011 MAX 0.323425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66398.2 LOAD: AVG 0.298011 MAX 0.323425 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66398.2 LOAD: AVG 0.298011 MAX 0.314268 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66398.2 LDB: =============== DONE WITH MIGRATION ================ 66398.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48794000 423.311 468.546 -410.523 468.546 -480.234 18.8838 -410.523 18.8838 -409.726 GPRESSURE: 48794000 641.453 206.091 -446.935 450.747 -506.708 75.9509 -221.872 296.704 -534.453 PRESSAVG: 48794000 6.06557 -12.167 -30.1052 -12.167 17.6018 22.1806 -30.1052 22.1806 -3.73288 GPRESSAVG: 48794000 4.74086 -15.4972 -28.8254 -10.7772 17.8745 22.2736 -30.2713 22.489 -2.9911 TIMING: 48794000 CPU: 66396.5, 0.00840931/step Wall: 66396.5, 0.00840931/step, 2.81712 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48794000 1875.5938 10267.5450 6890.6738 82.0092 -67714.6563 -655.6769 0.0000 0.0000 21936.9550 -27317.5564 310.0022 -49254.5114 -27142.9965 310.2802 -155.5494 -133.2360 312104.7076 6.6448 6.5414 PRESSURE: 48794500 -467.584 52.9455 303.536 52.9455 -100.874 -13.3314 303.536 -13.3314 562.328 GPRESSURE: 48794500 -165.685 184.388 234.459 84.9747 -255.971 -7.98795 133.793 -61.9517 464.429 PRESSAVG: 48794500 35.8557 36.6487 1.86678 36.6487 -45.4004 -2.25371 1.86678 -2.25371 -5.1306 GPRESSAVG: 48794500 38.1397 35.8589 1.84047 36.2806 -46.0351 -2.07226 3.51401 -3.11398 -5.78911 TIMING: 48794500 CPU: 66400.7, 0.0083989/step Wall: 66400.7, 0.0083989/step, 2.81247 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48794500 1899.3150 10415.0112 6871.5000 74.2789 -67919.6219 -501.0865 0.0000 0.0000 21926.1774 -27234.4258 309.8499 -49160.6032 -27058.5263 310.0481 -2.0434 14.2576 311970.5415 -4.8918 -4.5615 PRESSURE: 48795000 370.417 117.372 257.65 117.372 -265.835 220.189 257.65 220.189 237.069 GPRESSURE: 48795000 478.456 170.675 157.239 165.886 -253.134 198.573 379.94 84.796 114.031 PRESSAVG: 48795000 17.9925 8.88442 47.0379 8.88442 -8.95441 46.1206 47.0379 46.1206 -6.80721 GPRESSAVG: 48795000 16.4343 8.63052 45.9119 7.71385 -10.2669 46.9107 47.6457 44.9911 -7.57879 TIMING: 48795000 CPU: 66404.9, 0.00841268/step Wall: 66404.9, 0.00841268/step, 2.81591 hours remaining, 3852.460938 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: 48795000 1833.2889 10459.6814 6837.0946 77.5172 -67793.7832 -522.8822 0.0000 0.0000 22050.8277 -27058.2556 311.6114 -49109.0833 -26884.3504 311.5548 113.8836 113.1176 311631.9775 0.7436 -0.4705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48795000 WRITING COORDINATES TO DCD FILE AT STEP 48795000 WRITING COORDINATES TO RESTART FILE AT STEP 48795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48795500 135.535 185.432 375.882 185.432 703.4 16.0516 375.882 16.0516 -255.209 GPRESSURE: 48795500 179.703 268.912 494.763 -131.167 673.483 -47.6676 401.938 42.9002 -232.687 PRESSAVG: 48795500 104.84 27.634 16.4634 27.634 -53.3435 81.7554 16.4634 81.7554 9.09068 GPRESSAVG: 48795500 104.541 27.6426 16.3533 25.2077 -52.9044 78.456 15.0923 84.254 8.81054 TIMING: 48795500 CPU: 66409.1, 0.00843444/step Wall: 66409.1, 0.00843444/step, 2.82202 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48795500 1869.5734 10404.5837 6816.1028 94.1494 -67192.6556 -812.1727 0.0000 0.0000 21918.0995 -26902.3195 309.7357 -48820.4190 -26730.7801 311.4723 194.5753 206.8328 312140.1001 20.1958 20.1489 LDB: ============= START OF LOAD BALANCING ============== 66411.3 LDB: ============== END OF LOAD BALANCING =============== 66411.3 LDB: =============== DONE WITH MIGRATION ================ 66411.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66411.7 LDB: Largest compute 1756 load 0.036000 is 12.1% of average load 0.297517 LDB: Average compute 0.010221 is 3.4% of average load 0.297517 LDB: TIME 66411.7 LOAD: AVG 0.297517 MAX 0.327949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66411.7 LOAD: AVG 0.297517 MAX 0.327949 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66411.7 LOAD: AVG 0.297517 MAX 0.313489 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66411.7 LDB: =============== DONE WITH MIGRATION ================ 66411.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48796000 776.386 -31.865 -44.0334 -31.865 314.198 -368.922 -44.0334 -368.922 -113.549 GPRESSURE: 48796000 837.673 -44.7033 28.9113 -87.929 219.761 -340.769 -79.4131 -92.3862 -125.682 PRESSAVG: 48796000 93.8309 61.8435 -56.8525 61.8435 -33.5485 14.2974 -56.8525 14.2974 15.1181 GPRESSAVG: 48796000 93.3225 63.5565 -56.5891 61.6227 -32.353 14.8574 -57.7011 14.3789 13.8559 TIMING: 48796000 CPU: 66413.3, 0.00842598/step Wall: 66413.3, 0.00842598/step, 2.81802 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48796000 1990.1857 10375.6897 6817.9397 80.2170 -67781.8160 -453.2391 0.0000 0.0000 22046.4306 -26924.5925 311.5492 -48971.0231 -26745.5754 312.3743 325.6784 310.5841 311076.3707 25.1335 24.9418 PRESSURE: 48796500 -196.63 94.4119 220.844 94.4119 -137.591 380.616 220.844 380.616 172.509 GPRESSURE: 48796500 -221.11 301.497 262.938 221.594 -116.476 373.976 215.218 431.826 229.369 PRESSAVG: 48796500 79.2604 72.6342 0.437917 72.6342 -55.4899 -57.755 0.437917 -57.755 -16.049 GPRESSAVG: 48796500 79.4037 73.3091 -0.309004 72.8265 -55.5195 -56.0663 0.0190828 -59.8638 -15.9362 TIMING: 48796500 CPU: 66417.5, 0.0083767/step Wall: 66417.5, 0.0083767/step, 2.80038 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48796500 1853.8572 10356.8958 6817.8908 79.5480 -67717.3355 -601.5522 0.0000 0.0000 21870.9305 -27339.7653 309.0692 -49210.6958 -27177.0228 311.1526 -53.9042 -36.0720 310418.7313 2.5738 2.6493 PRESSURE: 48797000 -265.818 114.067 74.3414 114.067 103.182 -319.676 74.3414 -319.676 76.3398 GPRESSURE: 48797000 -170.537 -130.364 -9.91354 206.23 177.411 -226.692 76.4256 -267.292 -20.7148 PRESSAVG: 48797000 -10.8224 -24.4414 -35.0839 -24.4414 -14.7713 20.5139 -35.0839 20.5139 14.6269 GPRESSAVG: 48797000 -9.73882 -25.6835 -35.0298 -23.3825 -14.9019 20.2571 -36.1866 22.5416 15.9385 TIMING: 48797000 CPU: 66421.7, 0.00837351/step Wall: 66421.7, 0.00837351/step, 2.79815 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48797000 1854.9132 10385.0404 6864.7196 81.9694 -67311.9753 -858.1039 0.0000 0.0000 21982.4412 -27000.9954 310.6450 -48983.4367 -26823.5848 310.4185 -28.7655 -4.6136 312259.9050 -3.6556 -2.9007 LDB: ============= START OF LOAD BALANCING ============== 66424.8 LDB: ============== END OF LOAD BALANCING =============== 66424.8 LDB: =============== DONE WITH MIGRATION ================ 66424.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66425.1 LDB: Largest compute 952 load 0.038425 is 12.9% of average load 0.298595 LDB: Average compute 0.010230 is 3.4% of average load 0.298595 LDB: TIME 66425.1 LOAD: AVG 0.298595 MAX 0.320632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66425.1 LOAD: AVG 0.298595 MAX 0.320632 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66425.1 LOAD: AVG 0.298595 MAX 0.314967 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66425.1 LDB: =============== DONE WITH MIGRATION ================ 66425.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48797500 -209.206 -58.8711 -286.239 -58.8711 -410.022 109.191 -286.239 109.191 39.2718 GPRESSURE: 48797500 -309.911 -103.129 -325.141 -155.938 -191.197 232.116 -84.3936 -50.1704 -34.936 PRESSAVG: 48797500 77.7209 -3.7267 -9.61972 -3.7267 -21.0467 -40.3945 -9.61972 -40.3945 -2.76274 GPRESSAVG: 48797500 78.5192 -4.52035 -8.84036 -0.54553 -21.1136 -40.2852 -7.72545 -39.0624 -4.24268 TIMING: 48797500 CPU: 66425.9, 0.00842311/step Wall: 66425.9, 0.00842311/step, 2.81355 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48797500 1929.8498 10340.3808 6871.9060 84.3865 -67576.4811 -718.3525 0.0000 0.0000 22013.7660 -27054.5445 311.0876 -49068.3105 -26884.3871 310.7492 -193.3186 -178.6811 311103.5243 17.9705 17.7210 PRESSURE: 48798000 399.039 -94.3863 -23.4779 -94.3863 67.3781 -36.0201 -23.4779 -36.0201 319.521 GPRESSURE: 48798000 429.591 -188.528 -9.76541 -99.5692 155.136 -70.8466 -74.749 34.8402 306.386 PRESSAVG: 48798000 1.52515 -0.873223 -1.2021 -0.873223 -7.23306 -25.3524 -1.2021 -25.3524 22.9813 GPRESSAVG: 48798000 3.96214 -0.271236 -2.6901 -2.39499 -8.40127 -24.8813 -2.34532 -25.3439 22.6162 TIMING: 48798000 CPU: 66430.1, 0.00847631/step Wall: 66430.1, 0.00847631/step, 2.83015 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48798000 1865.8895 10351.6039 6867.0125 80.2784 -67499.4175 -612.1764 0.0000 0.0000 21937.5089 -27009.3007 310.0100 -48946.8096 -26839.5867 311.0714 261.9796 297.0378 311595.6764 5.7578 6.0590 PRESSURE: 48798500 266.654 -81.4446 38.0217 -81.4446 -136.1 403.434 38.0217 403.434 -116.884 GPRESSURE: 48798500 229 -131.475 83 -5.38581 -14.9689 415.382 54.5205 277.11 -168.791 PRESSAVG: 48798500 21.4965 43.7006 41.5732 43.7006 -54.4181 37.0184 41.5732 37.0184 -28.5551 GPRESSAVG: 48798500 23.0372 43.4799 39.4782 44.0612 -54.027 36.9772 41.5548 33.1299 -29.7845 TIMING: 48798500 CPU: 66434.3, 0.0083985/step Wall: 66434.3, 0.0083985/step, 2.803 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48798500 1856.9708 10299.4370 6809.3895 91.5343 -67547.7393 -703.4658 0.0000 0.0000 21961.1436 -27232.7299 310.3440 -49193.8736 -27051.1596 310.0399 4.5565 15.0803 312254.0770 -20.4922 -20.2581 LDB: ============= START OF LOAD BALANCING ============== 66438.2 LDB: ============== END OF LOAD BALANCING =============== 66438.2 LDB: =============== DONE WITH MIGRATION ================ 66438.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66438.6 LDB: Largest compute 952 load 0.039518 is 13.3% of average load 0.297450 LDB: Average compute 0.010208 is 3.4% of average load 0.297450 LDB: TIME 66438.6 LOAD: AVG 0.29745 MAX 0.321678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66438.6 LOAD: AVG 0.29745 MAX 0.321678 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66438.6 LOAD: AVG 0.29745 MAX 0.31346 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66438.6 LDB: =============== DONE WITH MIGRATION ================ 66438.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48799000 168.209 -839.819 -224.922 -839.819 -390.811 340.682 -224.922 340.682 -662.107 GPRESSURE: 48799000 82.9366 -638.449 -177.875 -805.35 -509.136 217.716 -173.329 320.854 -432.778 PRESSAVG: 48799000 40.8447 -34.4969 63.7066 -34.4969 -59.3949 6.10813 63.7066 6.10813 -6.87793 GPRESSAVG: 48799000 42.2295 -33.659 66.2562 -33.2968 -59.7084 4.04034 63.1907 4.69811 -6.44011 TIMING: 48799000 CPU: 66438.5, 0.00843345/step Wall: 66438.5, 0.00843345/step, 2.81349 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48799000 1865.7419 10316.1581 6856.5343 78.4314 -67971.9466 -482.2221 0.0000 0.0000 22119.2621 -27218.0410 312.5785 -49337.3031 -27040.4497 309.2171 -294.9029 -286.3258 311393.3835 -8.4760 -7.9730 PRESSURE: 48799500 -71.5096 -45.9837 57.3014 -45.9837 -253.035 -242.587 57.3014 -242.587 -73.8547 GPRESSURE: 48799500 -94.2492 189.107 181.571 -31.893 -256.808 -300.312 31.5249 -238.73 -96.5382 PRESSAVG: 48799500 50.5632 -30.103 78.1679 -30.103 -12.2937 -14.8908 78.1679 -14.8908 24.4893 GPRESSAVG: 48799500 50.5296 -29.2251 77.7917 -30.0047 -13.5978 -15.1695 78.5419 -13.8754 25.1171 TIMING: 48799500 CPU: 66442.7, 0.0084187/step Wall: 66442.7, 0.0084187/step, 2.8074 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48799500 1907.3828 10255.0215 6897.9827 83.3013 -67907.3322 -463.9041 0.0000 0.0000 22142.1577 -27085.3902 312.9020 -49227.5480 -26907.2477 310.2268 -132.7998 -149.1983 310510.5620 20.9196 20.6829 WRITING COORDINATES TO DCD FILE AT STEP 48800000 WRITING COORDINATES TO RESTART FILE AT STEP 48800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48800000 -109.881 -14.4801 99.5047 -14.4801 -534.579 154.09 99.5047 154.09 -409.199 GPRESSURE: 48800000 -5.18905 -14.6829 235.113 -82.4573 -506.496 -120.691 61.2835 169.281 -443.19 PRESSAVG: 48800000 0.610213 40.496 -12.6069 40.496 -54.7512 -45.8017 -12.6069 -45.8017 -15.0038 GPRESSAVG: 48800000 0.812016 42.5144 -12.0529 42.9372 -54.7527 -48.3521 -13.1684 -46.7671 -15.1531 TIMING: 48800000 CPU: 66446.9, 0.00838764/step Wall: 66446.9, 0.00838764/step, 2.79588 hours remaining, 3852.460938 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: 48800000 1905.2458 10307.9646 6835.9214 91.0160 -67634.1694 -660.8152 0.0000 0.0000 21982.9289 -27171.9079 310.6519 -49154.8368 -27009.4477 310.9286 -351.2195 -318.2917 312169.7263 -23.0483 -23.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48800000 LDB: ============= START OF LOAD BALANCING ============== 66451.7 LDB: ============== END OF LOAD BALANCING =============== 66451.7 LDB: =============== DONE WITH MIGRATION ================ 66451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66452 LDB: Largest compute 754 load 0.039199 is 13.2% of average load 0.297566 LDB: Average compute 0.010225 is 3.4% of average load 0.297566 LDB: TIME 66452 LOAD: AVG 0.297566 MAX 0.321518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66452 LOAD: AVG 0.297566 MAX 0.321518 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66452 LOAD: AVG 0.297566 MAX 0.313879 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66452 LDB: =============== DONE WITH MIGRATION ================ 66452 Info: useSync: 1 useProxySync: 0 PRESSURE: 48800500 -117.713 152.746 -172.148 152.746 183.729 -45.1175 -172.148 -45.1175 402.318 GPRESSURE: 48800500 -91.4668 295.053 -127.88 104.326 208.453 -10.1819 -289.553 -71.0014 357.534 PRESSAVG: 48800500 -103.573 1.99482 22.1349 1.99482 61.4079 -76.5036 22.1349 -76.5036 -2.17972 GPRESSAVG: 48800500 -104.75 0.125633 18.8449 1.80522 60.0861 -76.0564 23.1646 -78.8568 -0.792234 TIMING: 48800500 CPU: 66451.1, 0.00840936/step Wall: 66451.1, 0.00840936/step, 2.80195 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48800500 1899.9975 10368.1683 6900.6508 70.5080 -67671.7661 -755.4109 0.0000 0.0000 22178.2246 -27009.6277 313.4117 -49187.8523 -26838.6491 311.6502 156.1112 158.1735 310380.1592 -14.7818 -15.1522 PRESSURE: 48801000 -58.9587 103.414 261.261 103.414 703.132 374.716 261.261 374.716 -48.2284 GPRESSURE: 48801000 -112.785 -38.5676 119.517 180.904 647.422 339.612 354.703 93.6698 13.4615 PRESSAVG: 48801000 -29.4433 58.0334 -12.6684 58.0334 7.77319 9.54193 -12.6684 9.54193 13.6437 GPRESSAVG: 48801000 -29.325 59.2286 -13.8926 57.9769 7.73436 9.33899 -15.1428 12.3748 16.0019 TIMING: 48801000 CPU: 66455.3, 0.00836353/step Wall: 66455.3, 0.00836353/step, 2.78552 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48801000 1902.6465 10369.6245 6888.0072 81.5749 -67690.1454 -728.4457 0.0000 0.0000 22303.1278 -26873.6101 315.1768 -49176.7379 -26695.1485 312.0601 198.6484 182.6995 310749.6146 -2.6755 -1.8629 PRESSURE: 48801500 219.368 272.337 -303.925 272.337 -295.842 -246.385 -303.925 -246.385 -279.085 GPRESSURE: 48801500 60.477 227.225 -325.63 257.738 -89.9108 -341.926 -313.802 -238.377 -273.822 PRESSAVG: 48801500 -6.14365 4.35866 -5.92733 4.35866 -77.225 -72.1878 -5.92733 -72.1878 -22.5447 GPRESSAVG: 48801500 -6.62832 1.87035 -4.85314 3.2355 -74.2113 -72.8761 -6.31498 -74.0049 -23.1336 TIMING: 48801500 CPU: 66459.5, 0.0083931/step Wall: 66459.5, 0.0083931/step, 2.7942 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48801500 1811.2833 10185.0929 6879.4519 86.9172 -67767.3176 -619.4814 0.0000 0.0000 21977.5252 -27446.5287 310.5755 -49424.0539 -27277.8658 310.3420 -118.5198 -101.0851 310717.9010 -35.3044 -34.6578 LDB: ============= START OF LOAD BALANCING ============== 66465.1 LDB: ============== END OF LOAD BALANCING =============== 66465.1 LDB: =============== DONE WITH MIGRATION ================ 66465.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66465.5 LDB: Largest compute 754 load 0.043368 is 14.6% of average load 0.297356 LDB: Average compute 0.010207 is 3.4% of average load 0.297356 LDB: TIME 66465.5 LOAD: AVG 0.297356 MAX 0.315026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66465.5 LOAD: AVG 0.297356 MAX 0.315026 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66465.5 LOAD: AVG 0.297356 MAX 0.31326 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66465.5 LDB: =============== DONE WITH MIGRATION ================ 66465.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48802000 310.831 -26.3761 -245.425 -26.3761 -261.133 104.552 -245.425 104.552 666.713 GPRESSURE: 48802000 363.464 -206.5 -171.724 176.717 -234.597 104.499 -309.359 279.188 615.572 PRESSAVG: 48802000 -53.8626 11.6671 -39.611 11.6671 18.3989 -119.905 -39.611 -119.905 12.8145 GPRESSAVG: 48802000 -54.445 12.6664 -39.6108 9.64546 18.3486 -119.114 -39.2302 -119.006 13.8203 TIMING: 48802000 CPU: 66463.7, 0.00843922/step Wall: 66463.7, 0.00843922/step, 2.80839 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48802000 1870.5057 10151.2969 6902.4746 94.0305 -67826.0923 -568.1986 0.0000 0.0000 21899.0355 -27476.9478 309.4663 -49375.9832 -27315.3992 309.0976 238.8037 248.1462 311619.6762 -7.5498 -7.4254 PRESSURE: 48802500 -201.804 -265.352 -183.147 -265.352 96.0538 167.579 -183.147 167.579 -116.876 GPRESSURE: 48802500 -197.327 -199.463 -223.882 -147.194 -8.8756 240.37 -126.465 70.1805 -5.00811 PRESSAVG: 48802500 19.3995 62.6839 -47.3624 62.6839 -38.496 -124.273 -47.3624 -124.273 11.0878 GPRESSAVG: 48802500 21.6166 62.4253 -48.2046 66.0568 -38.9402 -124.44 -46.7724 -124.482 9.66891 TIMING: 48802500 CPU: 66467.9, 0.00839186/step Wall: 66467.9, 0.00839186/step, 2.79146 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48802500 1860.4549 10427.5890 6872.2933 84.9607 -67943.3265 -486.3446 0.0000 0.0000 21836.4689 -27347.9043 308.5822 -49184.3732 -27169.9155 308.9301 -74.2089 -70.4035 310034.4111 -2.6696 -2.5516 PRESSURE: 48803000 -31.49 -125.896 21.7414 -125.896 462.1 -459.381 21.7414 -459.381 -376.747 GPRESSURE: 48803000 118.724 -140.548 -97.9413 -176.635 379.817 -395.423 114.657 -324.703 -408.048 PRESSAVG: 48803000 -10.1797 8.15965 -8.6312 8.15965 -26.796 -37.6493 -8.6312 -37.6493 -8.6283 GPRESSAVG: 48803000 -9.65979 8.55576 -7.18895 7.015 -25.5254 -38.8667 -11.7979 -35.8549 -8.80936 TIMING: 48803000 CPU: 66472.1, 0.00838708/step Wall: 66472.1, 0.00838708/step, 2.7887 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48803000 1892.5253 10315.2703 6832.3679 84.5120 -67892.4049 -474.9134 0.0000 0.0000 21874.8409 -27367.8020 309.1244 -49242.6429 -27193.4413 309.7379 17.9545 30.1642 310224.4433 -15.2014 -14.6649 PRESSURE: 48803500 -157.88 109.052 -314.327 109.052 -125.601 186.876 -314.327 186.876 698.259 GPRESSURE: 48803500 -212.246 137.006 -247.275 153.575 -80.9877 102.079 -206.405 63.0649 743.084 PRESSAVG: 48803500 1.97773 -7.28427 35.1198 -7.28427 45.2247 -21.0897 35.1198 -21.0897 -13.549 GPRESSAVG: 48803500 3.22653 -7.65829 35.7531 -7.30632 43.0826 -19.27 36.0471 -21.9229 -14.7608 TIMING: 48803500 CPU: 66476.3, 0.00835136/step Wall: 66476.3, 0.00835137/step, 2.77567 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48803500 1842.7389 10481.0012 6845.9179 80.7689 -67758.2040 -531.2378 0.0000 0.0000 21805.6015 -27233.4133 308.1460 -49039.0148 -27066.8935 309.3287 138.2594 149.9503 309921.1773 11.2178 10.5161 LDB: ============= START OF LOAD BALANCING ============== 66478.5 LDB: ============== END OF LOAD BALANCING =============== 66478.5 LDB: =============== DONE WITH MIGRATION ================ 66478.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66478.9 LDB: Largest compute 754 load 0.041797 is 14.0% of average load 0.298960 LDB: Average compute 0.010253 is 3.4% of average load 0.298960 LDB: TIME 66478.9 LOAD: AVG 0.29896 MAX 0.319886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66478.9 LOAD: AVG 0.29896 MAX 0.319886 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66478.9 LOAD: AVG 0.29896 MAX 0.315209 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66478.9 LDB: =============== DONE WITH MIGRATION ================ 66478.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48804000 398.754 -57.3352 -272.812 -57.3352 638.086 223.581 -272.812 223.581 257.97 GPRESSURE: 48804000 419.056 106.53 -164.459 152.813 640.224 265.403 -396.881 90.2869 258.324 PRESSAVG: 48804000 29.9093 -5.85027 20.9821 -5.85027 19.1124 35.5997 20.9821 35.5997 -13.6464 GPRESSAVG: 48804000 29.9823 -5.97464 21.5308 -7.40816 19.01 34.2531 21.7915 36.9326 -13.2539 TIMING: 48804000 CPU: 66480.5, 0.00838986/step Wall: 66480.5, 0.00838986/step, 2.7873 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48804000 1855.2234 10380.5773 6874.9512 90.1675 -67772.2819 -717.5966 0.0000 0.0000 22111.8444 -27177.1148 312.4736 -49288.9591 -27001.6213 310.3269 431.6032 439.2013 309121.9526 11.7918 11.9128 PRESSURE: 48804500 678.968 -172.442 122.289 -172.442 281.509 -520.885 122.289 -520.885 450.845 GPRESSURE: 48804500 635.635 -190.506 134.762 -2.19523 317.098 -393.045 118.652 -443.098 555.892 PRESSAVG: 48804500 -32.8746 8.7099 -65.4437 8.7099 -5.40348 -15.0121 -65.4437 -15.0121 -6.6617 GPRESSAVG: 48804500 -31.6959 8.69228 -62.5643 8.54194 -3.55139 -12.0051 -65.0837 -15.2963 -8.00602 TIMING: 48804500 CPU: 66484.7, 0.00838969/step Wall: 66484.7, 0.00838969/step, 2.78608 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48804500 1874.0773 10468.7905 6843.4070 84.7780 -67820.1329 -579.7150 0.0000 0.0000 22069.7681 -27059.0269 311.8790 -49128.7950 -26888.1095 311.0953 470.4404 502.8749 309822.8618 -14.9799 -14.4178 WRITING COORDINATES TO DCD FILE AT STEP 48805000 WRITING COORDINATES TO RESTART FILE AT STEP 48805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48805000 360.016 -487.23 157.622 -487.23 -688.355 -181.151 157.622 -181.151 804.538 GPRESSURE: 48805000 289.46 -234.899 270.367 -376.956 -473.893 -246.189 -73.3012 -305.034 737.509 PRESSAVG: 48805000 17.4578 -17.3041 -62.7935 -17.3041 1.46834 -55.3149 -62.7935 -55.3149 6.48818 GPRESSAVG: 48805000 18.4218 -16.4785 -63.3287 -18.4491 2.95079 -54.1346 -62.2767 -53.92 5.85704 TIMING: 48805000 CPU: 66489.2, 0.00892771/step Wall: 66489.2, 0.00892771/step, 2.96351 hours remaining, 3852.460938 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: 48805000 1914.8691 10441.5259 6826.9300 83.8539 -67952.7206 -577.2061 0.0000 0.0000 21935.9944 -27326.7535 309.9886 -49262.7479 -27164.0036 310.7667 158.7329 184.3586 310316.7005 8.4715 9.0765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48805000 LDB: ============= START OF LOAD BALANCING ============== 66492.2 LDB: ============== END OF LOAD BALANCING =============== 66492.2 LDB: =============== DONE WITH MIGRATION ================ 66492.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66492.6 LDB: Largest compute 754 load 0.041455 is 13.9% of average load 0.298378 LDB: Average compute 0.010208 is 3.4% of average load 0.298378 LDB: TIME 66492.6 LOAD: AVG 0.298378 MAX 0.326714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66492.6 LOAD: AVG 0.298378 MAX 0.326714 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66492.6 LOAD: AVG 0.298378 MAX 0.314465 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66492.6 LDB: =============== DONE WITH MIGRATION ================ 66492.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48805500 776.882 111.711 104.11 111.711 649.709 -30.8628 104.11 -30.8628 -34.5876 GPRESSURE: 48805500 815.803 93.4799 -76.1838 224.871 530.956 -89.1216 14.5931 -91.3235 184.362 PRESSAVG: 48805500 -40.5683 2.51058 -5.68082 2.51058 41.1508 -62.7788 -5.68082 -62.7788 9.85636 GPRESSAVG: 48805500 -41.2289 3.48357 -3.05499 2.40964 41.879 -62.7164 -6.23491 -61.9623 10.8772 TIMING: 48805500 CPU: 66493.4, 0.00843343/step Wall: 66493.4, 0.00843343/step, 2.79826 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48805500 1874.9348 10391.1126 6815.3499 83.7985 -67903.4682 -615.8263 0.0000 0.0000 21919.7490 -27434.3497 309.7590 -49354.0987 -27259.0700 309.7263 464.0011 510.3734 309483.7961 3.4796 3.8424 PRESSURE: 48806000 84.0145 -189.128 -99.9187 -189.128 -344.729 -28.3901 -99.9187 -28.3901 250.067 GPRESSURE: 48806000 201.541 -158.481 -140.378 -116.905 -294.592 -165.574 -55.3064 28.1691 161.397 PRESSAVG: 48806000 -19.7615 13.124 -3.0344 13.124 44.6923 -20.4301 -3.0344 -20.4301 -27.9729 GPRESSAVG: 48806000 -17.7491 15.0951 -3.22711 11.7722 45.5289 -22.3705 -2.3023 -22.4695 -29.533 TIMING: 48806000 CPU: 66497.6, 0.00839927/step Wall: 66497.6, 0.00839927/step, 2.78576 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48806000 1873.5108 10459.7048 6789.9319 92.7167 -67633.8646 -656.5703 0.0000 0.0000 21869.2211 -27205.3497 309.0450 -49074.5708 -27026.6913 309.2202 -3.5494 22.7817 310970.9424 -1.0140 -0.5844 PRESSURE: 48806500 -187.438 100.61 -300.319 100.61 212.017 92.6898 -300.319 92.6898 7.9707 GPRESSURE: 48806500 -166.648 110.88 -222.151 -36.8401 307.94 288.485 -337.692 -88.0837 -8.38907 PRESSAVG: 48806500 64.0684 59.6506 -21.571 59.6506 38.8916 91.7622 -21.571 91.7622 4.97818 GPRESSAVG: 48806500 63.8585 58.5675 -22.4424 60.0211 39.6268 92.9359 -24.5291 93.5858 5.38193 TIMING: 48806500 CPU: 66501.8, 0.00841117/step Wall: 66501.8, 0.00841117/step, 2.78854 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48806500 1833.8655 10381.8124 6828.9454 84.3951 -67976.3145 -536.0131 0.0000 0.0000 22101.0562 -27282.2531 312.3212 -49383.3093 -27108.2961 310.9182 10.8501 44.3008 311184.8434 35.9794 36.2891 LDB: ============= START OF LOAD BALANCING ============== 66505.7 LDB: ============== END OF LOAD BALANCING =============== 66505.7 LDB: =============== DONE WITH MIGRATION ================ 66505.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66506 LDB: Largest compute 754 load 0.037984 is 12.8% of average load 0.297372 LDB: Average compute 0.010215 is 3.4% of average load 0.297372 LDB: TIME 66506 LOAD: AVG 0.297372 MAX 0.321538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66506 LOAD: AVG 0.297372 MAX 0.321538 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66506 LOAD: AVG 0.297372 MAX 0.311913 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66506 LDB: =============== DONE WITH MIGRATION ================ 66506 Info: useSync: 1 useProxySync: 0 PRESSURE: 48807000 330.666 222.837 282.012 222.837 -26.3719 -217.081 282.012 -217.081 164.937 GPRESSURE: 48807000 181.819 360.008 300.189 266.843 82.3972 -108.365 158.541 -96.9283 227.889 PRESSAVG: 48807000 -0.981651 48.4142 -1.4706 48.4142 38.5871 25.6187 -1.4706 25.6187 23.7911 GPRESSAVG: 48807000 -1.47635 49.4434 -2.02008 45.5067 40.9307 23.2205 -3.00623 25.847 24.1035 TIMING: 48807000 CPU: 66506, 0.00842192/step Wall: 66506, 0.00842192/step, 2.79093 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48807000 1844.1684 10295.0220 6857.5827 85.6240 -67694.6321 -705.5671 0.0000 0.0000 21917.0990 -27400.7030 309.7216 -49317.8020 -27222.3388 310.1155 156.4104 164.0349 311767.2355 20.4655 21.1859 PRESSURE: 48807500 273.815 -206.994 91.9051 -206.994 136.852 556.746 91.9051 556.746 11.5121 GPRESSURE: 48807500 300.623 80.8113 71.3225 -238.329 164.201 549.239 32.7239 603.442 38.2792 PRESSAVG: 48807500 -16.8538 35.848 103.293 35.848 -10.4715 -36.5182 103.293 -36.5182 10.8272 GPRESSAVG: 48807500 -15.4546 35.6617 104.356 36.5102 -12.8915 -36.6312 102.848 -36.4364 11.3961 TIMING: 48807500 CPU: 66510.2, 0.00848682/step Wall: 66510.2, 0.00848682/step, 2.81126 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48807500 1891.1052 10395.1284 6890.0028 92.5271 -67859.5959 -590.6153 0.0000 0.0000 22118.1864 -27063.2613 312.5633 -49181.4477 -26874.1674 310.6544 140.7264 167.7010 310936.7836 -5.4994 -5.6500 PRESSURE: 48808000 293.687 115.32 308.236 115.32 -566.504 137.726 308.236 137.726 21.4221 GPRESSURE: 48808000 199.515 244.199 250.881 -11.2267 -431.215 112.279 445.86 237.469 108.747 PRESSAVG: 48808000 -18.2551 39.4273 69.2317 39.4273 27.0183 30.8489 69.2317 30.8489 -19.0444 GPRESSAVG: 48808000 -19.5481 38.5549 67.9506 38.4388 29.3803 31.7198 68.7056 29.9539 -18.6 TIMING: 48808000 CPU: 66514.5, 0.00844371/step Wall: 66514.5, 0.00844371/step, 2.79581 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48808000 1901.9865 10423.6853 6900.6322 85.5098 -67951.3439 -800.4236 0.0000 0.0000 21910.2345 -27529.7192 309.6246 -49439.9537 -27356.9942 310.4727 -83.7985 -40.9843 310032.4461 -3.4271 -2.9226 LDB: ============= START OF LOAD BALANCING ============== 66519.2 LDB: ============== END OF LOAD BALANCING =============== 66519.2 LDB: =============== DONE WITH MIGRATION ================ 66519.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66519.6 LDB: Largest compute 952 load 0.038396 is 12.8% of average load 0.299415 LDB: Average compute 0.010274 is 3.4% of average load 0.299415 LDB: TIME 66519.6 LOAD: AVG 0.299415 MAX 0.320771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66519.6 LOAD: AVG 0.299415 MAX 0.320771 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66519.6 LOAD: AVG 0.299415 MAX 0.315609 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66519.6 LDB: =============== DONE WITH MIGRATION ================ 66519.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48808500 611.899 245.97 -111.893 245.97 118.007 286.717 -111.893 286.717 -332.639 GPRESSURE: 48808500 597.071 197.878 -232.026 117.348 128.292 288.938 -31.9458 407.546 -287.343 PRESSAVG: 48808500 42.7676 -21.2605 31.257 -21.2605 -22.5726 -38.2148 31.257 -38.2148 -1.18314 GPRESSAVG: 48808500 42.3042 -22.2147 29.439 -21.3393 -21.6802 -37.4875 30.9194 -37.9048 -0.786969 TIMING: 48808500 CPU: 66518.7, 0.00846456/step Wall: 66518.7, 0.00846456/step, 2.80153 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48808500 1899.4460 10312.0127 6904.6080 84.2641 -68067.5457 -567.6379 0.0000 0.0000 21970.9127 -27463.9401 310.4821 -49434.8528 -27285.8479 309.1162 132.4224 146.0068 309827.2791 6.3373 6.6123 PRESSURE: 48809000 282.638 118.208 110.801 118.208 178.852 4.92165 110.801 4.92165 637.695 GPRESSURE: 48809000 410.384 70.2193 -42.2837 -152.006 119.094 -95.7015 86.4101 -54.7391 614.309 PRESSAVG: 48809000 -5.83717 75.8269 92.8519 75.8269 20.5405 51.5507 92.8519 51.5507 -1.21164 GPRESSAVG: 48809000 -4.52261 76.7521 92.8032 76.5874 20.0986 51.794 90.2476 50.4705 -2.49972 TIMING: 48809000 CPU: 66522.9, 0.0084598/step Wall: 66522.9, 0.0084598/step, 2.79878 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48809000 1900.3025 10274.3581 6867.2845 99.2618 -67841.8006 -532.9792 0.0000 0.0000 21911.7302 -27321.8427 309.6457 -49233.5730 -27151.5207 309.4005 366.3950 381.2624 309799.4127 4.4972 4.3588 PRESSURE: 48809500 -214.648 -448.174 -169.527 -448.174 218.368 171.573 -169.527 171.573 -385.142 GPRESSURE: 48809500 -151.657 -539.902 114.644 -123.814 213.325 229.446 33.9456 22.7593 -361.428 PRESSAVG: 48809500 -2.3248 -8.77592 37.8576 -8.77592 4.02352 -77.7786 37.8576 -77.7786 19.6243 GPRESSAVG: 48809500 -1.75687 -9.34455 36.2763 -7.49626 2.46423 -77.2851 36.763 -77.8136 18.7127 TIMING: 48809500 CPU: 66527.1, 0.00844649/step Wall: 66527.1, 0.00844649/step, 2.79321 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48809500 1850.7450 10384.4354 6835.1371 77.2499 -67767.6953 -566.8765 0.0000 0.0000 22049.0416 -27137.9628 311.5861 -49187.0044 -26960.1727 309.7450 -127.1407 -99.9202 311143.0928 7.1077 6.4734 LDB: ============= START OF LOAD BALANCING ============== 66532.8 LDB: ============== END OF LOAD BALANCING =============== 66532.8 LDB: =============== DONE WITH MIGRATION ================ 66532.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66533.1 LDB: Largest compute 754 load 0.040004 is 13.4% of average load 0.298721 LDB: Average compute 0.010242 is 3.4% of average load 0.298721 LDB: TIME 66533.1 LOAD: AVG 0.298721 MAX 0.323934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66533.1 LOAD: AVG 0.298721 MAX 0.323934 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66533.1 LOAD: AVG 0.298721 MAX 0.314619 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66533.1 LDB: =============== DONE WITH MIGRATION ================ 66533.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48810000 WRITING COORDINATES TO RESTART FILE AT STEP 48810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48810000 -251.623 -65.6308 -44.0367 -65.6308 -221.173 197.841 -44.0367 197.841 555.234 GPRESSURE: 48810000 -317.142 -149.525 -32.3594 -55.7601 -91.2812 312.765 46.9913 89.8658 519.888 PRESSAVG: 48810000 -24.7362 -51.254 36.359 -51.254 -1.80848 13.1976 36.359 13.1976 -12.309 GPRESSAVG: 48810000 -25.4214 -52.6265 37.3479 -52.1464 -1.62113 13.2987 37.6015 13.6145 -10.4499 TIMING: 48810000 CPU: 66531.4, 0.00847923/step Wall: 66531.4, 0.00847923/step, 2.80286 hours remaining, 3852.460938 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: 48810000 1886.2329 10410.1357 6914.6367 75.7553 -67692.8693 -864.2218 0.0000 0.0000 22099.2396 -27171.0910 312.2955 -49270.3305 -27003.7265 311.4180 27.4796 37.1547 311035.4632 -12.9513 -12.4975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48810000 PRESSURE: 48810500 183.522 63.469 141.54 63.469 127.228 -243.677 141.54 -243.677 -54.8507 GPRESSURE: 48810500 151.883 -109.007 103.771 40.2913 122.02 -67.4814 180.018 -325.425 70.4686 PRESSAVG: 48810500 -40.7264 -31.224 45.0217 -31.224 35.3246 28.0424 45.0217 28.0424 -1.85558 GPRESSAVG: 48810500 -41.1179 -32.8156 45.4529 -33.4963 34.6774 27.2224 45.429 29.8487 -3.03526 TIMING: 48810500 CPU: 66535.6, 0.00844571/step Wall: 66535.6, 0.00844571/step, 2.7906 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48810500 1834.9562 10275.9278 6874.2673 79.7178 -67830.9523 -573.8440 0.0000 0.0000 21820.0009 -27519.9263 308.3495 -49339.9272 -27344.8884 310.3909 85.2996 114.7904 311975.7304 -2.4191 -3.1586 PRESSURE: 48811000 107.468 68.1069 295.181 68.1069 701.597 32.5348 295.181 32.5348 549.573 GPRESSURE: 48811000 145.185 174.515 220.248 110.338 634.004 14.1761 280.138 72.7804 613.001 PRESSAVG: 48811000 -29.7109 -32.3685 44.2617 -32.3685 27.6349 50.8063 44.2617 50.8063 -1.61034 GPRESSAVG: 48811000 -29.8093 -32.5683 43.3675 -32.639 27.8469 50.221 42.9057 51.8904 -0.578158 TIMING: 48811000 CPU: 66539.8, 0.00847216/step Wall: 66539.8, 0.00847216/step, 2.79817 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48811000 1807.4405 10285.1743 6877.2026 99.2629 -67741.5735 -647.6668 0.0000 0.0000 21744.9767 -27575.1834 307.2892 -49320.1601 -27402.4078 308.3592 452.8796 464.0634 310531.0836 -1.2288 -0.8468 PRESSURE: 48811500 -86.9393 295.621 140.573 295.621 -259.754 -600.624 140.573 -600.624 170.699 GPRESSURE: 48811500 -77.3453 241.537 156.374 322.172 -202.296 -477.08 121.071 -414.326 176.833 PRESSAVG: 48811500 -56.618 -21.2447 -6.08723 -21.2447 31.299 -5.82599 -6.08723 -5.82599 -19.7139 GPRESSAVG: 48811500 -58.1324 -20.9585 -7.08611 -22.0951 33.2071 -6.37379 -3.92412 -6.97117 -20.6199 TIMING: 48811500 CPU: 66544.1, 0.00852922/step Wall: 66544.1, 0.00852922/step, 2.81583 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48811500 1828.4980 10385.6227 6867.6770 91.4023 -67808.0068 -591.0184 0.0000 0.0000 21650.0069 -27575.8183 305.9472 -49225.8252 -27404.5894 308.1076 -58.6649 -34.2696 311867.1438 -15.0109 -15.1817 LDB: ============= START OF LOAD BALANCING ============== 66546.3 LDB: ============== END OF LOAD BALANCING =============== 66546.3 LDB: =============== DONE WITH MIGRATION ================ 66546.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66546.7 LDB: Largest compute 754 load 0.038580 is 13.0% of average load 0.296410 LDB: Average compute 0.010200 is 3.4% of average load 0.296410 LDB: TIME 66546.7 LOAD: AVG 0.29641 MAX 0.317432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66546.7 LOAD: AVG 0.29641 MAX 0.317432 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66546.7 LOAD: AVG 0.29641 MAX 0.312368 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66546.7 LDB: =============== DONE WITH MIGRATION ================ 66546.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48812000 -1045.39 -161.46 -177.842 -161.46 412.216 -163.838 -177.842 -163.838 -150.333 GPRESSURE: 48812000 -1083.92 9.449 21.5876 -317.092 382.175 -169.066 -169.359 -178.938 25.4774 PRESSAVG: 48812000 -105.524 -23.3868 33.998 -23.3868 32.5494 12.3885 33.998 12.3885 17.0024 GPRESSAVG: 48812000 -103.595 -23.5006 33.0176 -25.6628 30.2362 11.944 31.5969 11.5256 17.8664 TIMING: 48812000 CPU: 66548.4, 0.00849988/step Wall: 66548.4, 0.00849988/step, 2.80496 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48812000 1838.3274 10296.5570 6874.3530 79.2373 -67725.7516 -621.4479 0.0000 0.0000 21572.3877 -27686.3372 304.8503 -49258.7249 -27523.0146 308.2481 -261.1678 -225.4230 311570.8852 -18.6575 -18.4973 PRESSURE: 48812500 152.145 -380.887 174.058 -380.887 22.8641 -79.7996 174.058 -79.7996 -143.431 GPRESSURE: 48812500 138.721 -139.11 163.475 -228.329 275.409 -207.561 107.899 -242.839 -305.44 PRESSAVG: 48812500 -74.9217 -45.2549 34.4285 -45.2549 118.963 1.42037 34.4285 1.42037 -7.19527 GPRESSAVG: 48812500 -76.6937 -45.0048 35.1584 -45.3261 119.52 2.4095 34.1842 0.189189 -8.188 TIMING: 48812500 CPU: 66552.6, 0.0084998/step Wall: 66552.6, 0.0084998/step, 2.80375 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48812500 1906.8201 10248.6118 6883.5540 77.8470 -67840.7948 -583.5438 0.0000 0.0000 21829.7993 -27477.7064 308.4879 -49307.5058 -27300.3129 308.6864 10.5263 36.2302 311431.2984 12.2819 11.5462 PRESSURE: 48813000 114.444 -470.808 -91.6693 -470.808 344.276 -274.289 -91.6693 -274.289 379.142 GPRESSURE: 48813000 240.039 -238.31 35.382 -356.565 367.943 -111.59 -288.908 -343.803 204.226 PRESSAVG: 48813000 -119.66 -20.1101 41.7804 -20.1101 84.2454 16.5006 41.7804 16.5006 19.8366 GPRESSAVG: 48813000 -121.051 -21.4856 41.6401 -18.7897 86.9629 17.3303 41.1709 13.5149 18.4844 TIMING: 48813000 CPU: 66556.8, 0.00841001/step Wall: 66556.8, 0.00841001/step, 2.77297 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48813000 1883.1831 10410.8089 6897.8626 77.7599 -67904.2251 -648.4472 0.0000 0.0000 21987.4531 -27295.6046 310.7158 -49283.0577 -27134.6777 309.6747 279.2872 270.7361 310593.7193 -5.1928 -5.2014 LDB: ============= START OF LOAD BALANCING ============== 66559.9 LDB: ============== END OF LOAD BALANCING =============== 66559.9 LDB: =============== DONE WITH MIGRATION ================ 66559.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66560.2 LDB: Largest compute 952 load 0.037929 is 12.7% of average load 0.297496 LDB: Average compute 0.010218 is 3.4% of average load 0.297496 LDB: TIME 66560.2 LOAD: AVG 0.297496 MAX 0.315255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66560.2 LOAD: AVG 0.297496 MAX 0.315255 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66560.2 LOAD: AVG 0.297496 MAX 0.313498 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66560.2 LDB: =============== DONE WITH MIGRATION ================ 66560.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48813500 -151.137 -26.8333 200.388 -26.8333 294.697 -36.7184 200.388 -36.7184 -546.971 GPRESSURE: 48813500 -73.2332 56.4094 256.437 -300.5 224.311 -104.053 214.74 -39.1192 -510.236 PRESSAVG: 48813500 -76.0973 63.5132 26.7976 63.5132 61.1523 17.2306 26.7976 17.2306 -15.4335 GPRESSAVG: 48813500 -75.3779 62.3383 26.9505 63.708 60.9412 15.2416 26.7379 18.9999 -15.0814 TIMING: 48813500 CPU: 66561, 0.00844656/step Wall: 66561, 0.00844656/step, 2.78384 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48813500 1837.7285 10312.5060 6855.6771 87.2564 -67523.9932 -657.8653 0.0000 0.0000 22215.9500 -26872.7407 313.9448 -49088.6907 -26697.1452 311.7589 -134.4706 -119.7196 311572.2459 -10.1261 -9.8393 PRESSURE: 48814000 -120.028 89.2866 -98.6736 89.2866 -739.184 30.3544 -98.6736 30.3544 262.791 GPRESSURE: 48814000 -63.6827 94.6886 -12.9708 90.202 -692.715 34.3717 -79.5592 -44.4046 207.184 PRESSAVG: 48814000 22.8278 -25.7985 35.9049 -25.7985 -25.6665 -18.845 35.9049 -18.845 -0.757227 GPRESSAVG: 48814000 22.8138 -24.8484 35.329 -24.5758 -24.0461 -17.4605 36.2298 -17.7289 -0.032544 TIMING: 48814000 CPU: 66565.3, 0.0084681/step Wall: 66565.3, 0.0084681/step, 2.78977 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48814000 1933.2292 10318.9727 6876.8800 87.3127 -67585.5910 -629.9973 0.0000 0.0000 22197.5323 -26801.6613 313.6845 -48999.1936 -26620.1664 312.4154 -198.8073 -183.0714 311204.3451 -1.1987 -0.4216 PRESSURE: 48814500 914.07 -90.3175 -225.42 -90.3175 494.837 374.25 -225.42 374.25 841.068 GPRESSURE: 48814500 1045.93 -107.564 -410.579 -185.531 539.035 237.341 -242.939 326.016 736.509 PRESSAVG: 48814500 8.97467 22.5654 38.9331 22.5654 30.058 -18.004 38.9331 -18.004 -7.81184 GPRESSAVG: 48814500 9.94221 19.5895 37.4309 23.9958 29.3104 -18.454 37.7849 -16.3803 -8.43005 TIMING: 48814500 CPU: 66569.6, 0.00860591/step Wall: 66569.6, 0.00860591/step, 2.83397 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48814500 1881.2293 10345.1494 6840.3821 81.5669 -67712.0081 -506.2739 0.0000 0.0000 22018.3609 -27051.5934 311.1526 -49069.9543 -26877.7564 312.7917 749.9916 773.8236 310927.9298 10.4069 10.2742 LDB: ============= START OF LOAD BALANCING ============== 66573.5 LDB: ============== END OF LOAD BALANCING =============== 66573.5 LDB: =============== DONE WITH MIGRATION ================ 66573.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66573.9 LDB: Largest compute 754 load 0.038760 is 13.0% of average load 0.297832 LDB: Average compute 0.010233 is 3.4% of average load 0.297832 LDB: TIME 66573.9 LOAD: AVG 0.297832 MAX 0.328383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66573.9 LOAD: AVG 0.297832 MAX 0.328383 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66573.9 LOAD: AVG 0.297832 MAX 0.313712 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66573.9 LDB: =============== DONE WITH MIGRATION ================ 66573.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48815000 WRITING COORDINATES TO RESTART FILE AT STEP 48815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48815000 214.656 211.038 169.165 211.038 -592.422 -46.7587 169.165 -46.7587 -322.011 GPRESSURE: 48815000 80.6744 98.2749 385.587 220.048 -544.717 -362.526 73.9242 -106.43 -220.414 PRESSAVG: 48815000 -33.9443 21.259 -6.32493 21.259 78.4122 8.64029 -6.32493 8.64029 38.2512 GPRESSAVG: 48815000 -35.2868 21.5777 -8.31015 22.3233 78.3308 8.00262 -4.56055 6.07197 38.0125 TIMING: 48815000 CPU: 66573.9, 0.00856807/step Wall: 66573.9, 0.00856807/step, 2.82032 hours remaining, 3852.460938 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: 48815000 1890.2463 10427.5456 6899.5354 86.3055 -67727.6573 -676.9322 0.0000 0.0000 21873.1557 -27227.8012 309.1006 -49100.9569 -27057.6041 311.2414 -233.2590 -228.1520 310897.5114 27.5731 27.0189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48815000 PRESSURE: 48815500 110.021 106.474 10.6874 106.474 33.997 238.057 10.6874 238.057 -205.122 GPRESSURE: 48815500 168.275 -23.1823 62.0363 -144.293 -97.849 176.133 -50.7255 177.963 -105.124 PRESSAVG: 48815500 2.83615 -22.6693 -6.27461 -22.6693 -15.3195 -35.8634 -6.27461 -35.8634 -9.50288 GPRESSAVG: 48815500 3.02482 -21.967 -6.14134 -22.0687 -18.1071 -36.2404 -6.24275 -36.2581 -8.02531 TIMING: 48815500 CPU: 66578.1, 0.00849133/step Wall: 66578.1, 0.00849133/step, 2.79388 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48815500 1885.7065 10476.5424 6872.6307 94.2270 -67627.1539 -766.2788 0.0000 0.0000 22100.0123 -26964.3138 312.3064 -49064.3261 -26790.9823 310.7878 -20.3682 -11.5661 310261.0312 -7.3288 -7.7025 PRESSURE: 48816000 126.78 66.5021 -27.2016 66.5021 307.207 -205.819 -27.2016 -205.819 -485.652 GPRESSURE: 48816000 81.4028 155.832 -187.524 -175.296 317.399 -197.91 -100.156 -183.256 -373.268 PRESSAVG: 48816000 -37.6462 -26.5618 46.0704 -26.5618 94.6394 -62.0627 46.0704 -62.0627 16.8461 GPRESSAVG: 48816000 -36.4846 -26.6113 46.1604 -27.1164 96.1257 -61.5701 46.4204 -60.0081 14.8534 TIMING: 48816000 CPU: 66582.3, 0.00844855/step Wall: 66582.3, 0.00844855/step, 2.77863 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48816000 1901.0669 10250.5848 6904.0349 88.9443 -67526.6249 -677.0226 0.0000 0.0000 22152.4738 -26906.5428 313.0478 -49059.0166 -26730.5077 311.8534 -17.2215 8.5113 311005.2893 24.6131 24.8315 LDB: ============= START OF LOAD BALANCING ============== 66587.1 LDB: ============== END OF LOAD BALANCING =============== 66587.1 LDB: =============== DONE WITH MIGRATION ================ 66587.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66587.4 LDB: Largest compute 754 load 0.042381 is 14.2% of average load 0.298748 LDB: Average compute 0.010250 is 3.4% of average load 0.298748 LDB: TIME 66587.4 LOAD: AVG 0.298748 MAX 0.323981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66587.4 LOAD: AVG 0.298748 MAX 0.323981 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66587.4 LOAD: AVG 0.298748 MAX 0.31419 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66587.4 LDB: =============== DONE WITH MIGRATION ================ 66587.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48816500 110.681 -194.449 -109.945 -194.449 32.9659 187.543 -109.945 187.543 -288.1 GPRESSURE: 48816500 264.216 -257.618 -299.506 -74.4706 -115.168 104.363 70.6743 125.876 -261.768 PRESSAVG: 48816500 -4.49336 -3.96218 50.0595 -3.96218 29.8515 -13.2737 50.0595 -13.2737 -2.02237 GPRESSAVG: 48816500 -3.23711 0.111707 51.6158 -3.51967 29.5841 -13.6777 52.2423 -13.9095 -0.177263 TIMING: 48816500 CPU: 66586.5, 0.00843548/step Wall: 66586.5, 0.00843548/step, 2.77316 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48816500 1851.4173 10340.1734 6877.4028 88.1025 -67543.9301 -705.8372 0.0000 0.0000 22108.8916 -26983.7798 312.4319 -49092.6714 -26808.7844 311.9504 -48.1509 -37.5732 309709.9735 7.7786 8.7233 PRESSURE: 48817000 544.998 -19.9235 97.1805 -19.9235 31.5552 -456.816 97.1805 -456.816 492.3 GPRESSURE: 48817000 474.462 185.363 68.3838 38.6249 165.889 -506.657 135.013 -536.575 466.459 PRESSAVG: 48817000 83.5868 -0.265257 -19.1075 -0.265257 -166.494 0.0424379 -19.1075 0.042438 -5.03224 GPRESSAVG: 48817000 83.1437 0.930551 -19.0057 -3.46165 -166.058 2.23617 -19.2808 1.09336 -4.68032 TIMING: 48817000 CPU: 66590.8, 0.00848131/step Wall: 66590.8, 0.00848131/step, 2.78705 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48817000 1892.8765 10277.4411 6914.2978 90.3533 -67641.8745 -547.6028 0.0000 0.0000 21961.5182 -27052.9904 310.3493 -49014.5087 -26882.9706 311.5171 356.2844 368.9364 310092.1598 -29.3132 -29.1981 PRESSURE: 48817500 -394.755 292.827 292.526 292.827 -245.021 -259.895 292.526 -259.895 -158.173 GPRESSURE: 48817500 -279.147 467.829 312.681 367.319 -263.032 -233.678 258.294 -139.029 -216.924 PRESSAVG: 48817500 68.9527 59.5985 -54.1146 59.5985 -67.9792 -26.3432 -54.1146 -26.3432 3.40602 GPRESSAVG: 48817500 69.427 55.9856 -53.0848 59.4669 -67.3845 -28.1241 -56.1075 -25.8579 2.968 TIMING: 48817500 CPU: 66595, 0.00850072/step Wall: 66595, 0.00850072/step, 2.79225 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48817500 1878.9090 10354.5491 6857.7097 80.8978 -67532.6215 -823.7751 0.0000 0.0000 21969.4413 -27214.8898 310.4613 -49184.3311 -27039.5725 310.3645 -265.9829 -253.0345 311294.5595 1.4598 1.6702 LDB: ============= START OF LOAD BALANCING ============== 66600.7 LDB: ============== END OF LOAD BALANCING =============== 66600.7 LDB: =============== DONE WITH MIGRATION ================ 66600.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66601 LDB: Largest compute 754 load 0.040170 is 13.5% of average load 0.296727 LDB: Average compute 0.010210 is 3.4% of average load 0.296727 LDB: TIME 66601 LOAD: AVG 0.296727 MAX 0.318885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66601 LOAD: AVG 0.296727 MAX 0.318885 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66601 LOAD: AVG 0.296727 MAX 0.311716 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66601 LDB: =============== DONE WITH MIGRATION ================ 66601 Info: useSync: 1 useProxySync: 0 PRESSURE: 48818000 887.694 499.373 -208.304 499.373 1220.85 -220.547 -208.304 -220.547 -104.794 GPRESSURE: 48818000 854.271 565.729 -221.165 595.286 1094.84 -364.096 -130.003 -267.172 76.7786 PRESSAVG: 48818000 51.9557 80.716 -16.325 80.716 -15.2371 52.5124 -16.325 52.5124 -4.05498 GPRESSAVG: 48818000 50.1977 82.5882 -15.5233 78.7379 -14.9542 52.4816 -13.9803 54.3806 -3.24177 TIMING: 48818000 CPU: 66599.3, 0.00850326/step Wall: 66599.3, 0.00850326/step, 2.7919 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48818000 1806.8375 10174.4621 6858.1732 82.7008 -68060.1028 -287.8933 0.0000 0.0000 21976.6333 -27449.1893 310.5629 -49425.8226 -27273.1600 310.3046 667.9173 675.2957 311203.3444 10.8879 10.6673 PRESSURE: 48818500 -44.6298 312.862 565.567 312.862 36.4051 332.806 565.567 332.806 -264.301 GPRESSURE: 48818500 -184.616 289.482 536.906 196.674 128.183 194.027 579.959 161.551 -205.098 PRESSAVG: 48818500 58.1777 15.0417 -17.0583 15.0417 -81.9333 41.9972 -17.0583 41.9972 13.9494 GPRESSAVG: 48818500 58.2536 14.0202 -16.7139 16.4805 -81.6285 41.4358 -16.9052 40.926 15.408 TIMING: 48818500 CPU: 66603.5, 0.00839963/step Wall: 66603.5, 0.00839962/step, 2.75671 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48818500 1834.3967 10264.1831 6796.7127 72.9048 -67766.5303 -508.0276 0.0000 0.0000 21817.5519 -27488.8088 308.3148 -49306.3607 -27313.2922 308.2776 -90.8420 -87.1768 311521.4940 -3.2687 -2.6556 PRESSURE: 48819000 -300.889 -216.279 17.334 -216.279 -29.532 137.828 17.334 137.828 -254.904 GPRESSURE: 48819000 -44.8363 -144.511 -43.9011 -200.973 -13.7999 339.786 154.717 77.7374 -430.731 PRESSAVG: 48819000 23.4403 19.2179 39.9269 19.2179 -1.10329 73.7467 39.9269 73.7467 -9.6921 GPRESSAVG: 48819000 23.2784 18.9831 39.3459 17.0918 0.662126 73.5993 40.1295 72.0252 -9.43521 TIMING: 48819000 CPU: 66607.7, 0.00841523/step Wall: 66607.7, 0.00841523/step, 2.76066 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48819000 1847.0353 10346.5916 6833.2869 94.2800 -67591.3315 -623.0999 0.0000 0.0000 21780.2776 -27312.9599 307.7881 -49093.2375 -27147.3200 308.3822 -195.1083 -163.1225 311784.9189 4.2150 4.8351 PRESSURE: 48819500 -166.29 -0.425676 144.187 -0.425676 44.4995 55.9039 144.187 55.9039 -195.505 GPRESSURE: 48819500 -197.729 142.644 163.347 -164.6 126.207 60.4567 208.616 -128.145 -280.821 PRESSAVG: 48819500 -14.5721 14.0823 -8.68016 14.0823 65.0286 21.1769 -8.68016 21.1769 26.1931 GPRESSAVG: 48819500 -15.2679 14.9821 -9.35102 15.995 63.877 19.52 -9.42517 21.0217 26.0836 TIMING: 48819500 CPU: 66611.9, 0.00838568/step Wall: 66611.9, 0.00838568/step, 2.7498 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48819500 1817.7436 10294.5768 6783.6355 77.8570 -67529.6648 -889.5051 0.0000 0.0000 21961.5470 -27483.8100 310.3497 -49445.3570 -27307.3085 309.4656 -105.7651 -117.4477 312572.1782 25.5499 24.8975 LDB: ============= START OF LOAD BALANCING ============== 66614.1 LDB: ============== END OF LOAD BALANCING =============== 66614.1 LDB: =============== DONE WITH MIGRATION ================ 66614.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66614.5 LDB: Largest compute 952 load 0.038351 is 12.9% of average load 0.296893 LDB: Average compute 0.010182 is 3.4% of average load 0.296893 LDB: TIME 66614.5 LOAD: AVG 0.296893 MAX 0.321346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66614.5 LOAD: AVG 0.296893 MAX 0.321346 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66614.5 LOAD: AVG 0.296893 MAX 0.312477 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66614.5 LDB: =============== DONE WITH MIGRATION ================ 66614.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48820000 WRITING COORDINATES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48820000 315.416 -176.509 31.4239 -176.509 1086.14 -480.556 31.4239 -480.556 -154.423 GPRESSURE: 48820000 388.922 5.13249 -96.7182 -106.441 979.161 -469.424 259.562 -240.912 -54.7737 PRESSAVG: 48820000 -63.5354 -12.5679 -92.3331 -12.5679 37.3121 -21.9154 -92.3331 -21.9154 -33.1878 GPRESSAVG: 48820000 -64.2415 -11.5025 -92.3923 -12.667 38.4642 -20.1723 -90.2261 -21.98 -31.964 TIMING: 48820000 CPU: 66616.1, 0.00838699/step Wall: 66616.1, 0.00838698/step, 2.74907 hours remaining, 3852.460938 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: 48820000 1866.1592 10386.6035 6880.0570 80.3501 -68045.0844 -351.4743 0.0000 0.0000 21975.2088 -27208.1800 310.5428 -49183.3889 -27032.1252 310.0607 415.7109 437.7696 310537.8109 -19.8037 -19.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48820000 PRESSURE: 48820500 -737.48 -26.189 -13.9743 -26.189 -590.297 -291.711 -13.9743 -291.711 860.086 GPRESSURE: 48820500 -679.374 -122.498 57.1757 15.2802 -410.692 -132.16 -73.8501 -295.976 662.494 PRESSAVG: 48820500 -25.784 -8.84311 -39.2978 -8.84311 77.0081 -19.6999 -39.2978 -19.6999 8.00562 GPRESSAVG: 48820500 -26.2381 -8.3095 -40.5649 -9.40582 77.7188 -19.4289 -40.2104 -18.629 8.93366 TIMING: 48820500 CPU: 66620.3, 0.00841353/step Wall: 66620.3, 0.00841353/step, 2.7566 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48820500 1909.0328 10277.3402 6897.5126 77.0143 -67758.1706 -588.0435 0.0000 0.0000 21917.9603 -27267.3540 309.7338 -49185.3143 -27090.5120 309.8826 -155.8971 -142.5239 312788.4044 19.7432 20.1381 PRESSURE: 48821000 213.927 -25.3756 -267.371 -25.3756 -466.726 222.166 -267.371 222.166 -506.4 GPRESSURE: 48821000 118.616 328.632 -275.275 107.672 -347.759 133.518 -401.863 95.1576 -454.192 PRESSAVG: 48821000 -23.1249 -15.6967 -11.0509 -15.6967 27.941 -13.3902 -11.0509 -13.3902 2.41261 GPRESSAVG: 48821000 -20.4788 -15.2985 -9.39828 -17.0474 29.4915 -11.586 -12.6313 -15.0189 1.4313 TIMING: 48821000 CPU: 66624.5, 0.0083946/step Wall: 66624.5, 0.00839461/step, 2.74923 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48821000 1932.6465 10308.2340 6910.0940 79.2823 -67591.1749 -669.8690 0.0000 0.0000 22013.5128 -27017.2745 311.0841 -49030.7873 -26847.3182 310.6349 -253.0663 -227.7784 311464.1910 2.4096 3.4813 LDB: ============= START OF LOAD BALANCING ============== 66627.6 LDB: ============== END OF LOAD BALANCING =============== 66627.6 LDB: =============== DONE WITH MIGRATION ================ 66627.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66627.9 LDB: Largest compute 754 load 0.042709 is 14.3% of average load 0.297679 LDB: Average compute 0.010206 is 3.4% of average load 0.297679 LDB: TIME 66627.9 LOAD: AVG 0.297679 MAX 0.322466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66627.9 LOAD: AVG 0.297679 MAX 0.322466 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66627.9 LOAD: AVG 0.297679 MAX 0.313866 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66627.9 LDB: =============== DONE WITH MIGRATION ================ 66627.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48821500 -291.548 -71.6771 -130.77 -71.6771 -389.886 102.628 -130.77 102.628 -306.588 GPRESSURE: 48821500 -223.449 -188.458 -88.1151 99.9208 -461.101 67.7709 -273.781 80.2749 -291.748 PRESSAVG: 48821500 16.4376 78.4932 35.5265 78.4932 0.490799 -7.65584 35.5265 -7.65584 11.5865 GPRESSAVG: 48821500 16.8322 77.8349 34.6185 79.2231 0.299716 -7.08591 33.6488 -9.4524 14.5207 TIMING: 48821500 CPU: 66628.7, 0.0084192/step Wall: 66628.7, 0.0084192/step, 2.75612 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48821500 1876.5245 10409.6533 6939.7254 92.6262 -67532.4489 -852.0279 0.0000 0.0000 21838.5193 -27227.4282 308.6111 -49065.9474 -27050.0222 310.6380 -329.3407 -325.4328 311486.5814 9.5050 10.5509 PRESSURE: 48822000 -533.996 309.513 182.686 309.513 -583.125 -208.106 182.686 -208.106 -109.252 GPRESSURE: 48822000 -509.348 277.379 180.91 401.933 -513.924 -88.4577 271.956 -335.405 -137.81 PRESSAVG: 48822000 16.2697 44.7952 -33.8802 44.7952 58.8363 -43.9656 -33.8802 -43.9656 31.5067 GPRESSAVG: 48822000 18.4022 46.8677 -35.3528 46.0671 57.9274 -45.0213 -31.128 -43.5265 32.1642 TIMING: 48822000 CPU: 66632.9, 0.00837421/step Wall: 66632.9, 0.00837422/step, 2.74023 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48822000 1926.6495 10210.4950 6895.3383 93.6438 -67841.2103 -502.9048 0.0000 0.0000 22031.1915 -27186.7971 311.3339 -49217.9886 -27008.8644 310.7635 -408.7910 -387.0276 310878.8915 35.5376 36.1646 PRESSURE: 48822500 -504.211 -143.006 -514.908 -143.006 -269.071 339.593 -514.908 339.593 -797.834 GPRESSURE: 48822500 -463.714 -91.2893 -559.165 -253.706 -246.578 306.181 -381.917 412.337 -769.816 PRESSAVG: 48822500 -54.8924 13.3099 -30.1619 13.3099 7.91254 4.63017 -30.1619 4.63017 -4.29783 GPRESSAVG: 48822500 -55.486 13.7744 -31.4855 15.3827 7.58506 4.8125 -32.0057 1.57484 -3.58514 TIMING: 48822500 CPU: 66637.1, 0.00843235/step Wall: 66637.1, 0.00843235/step, 2.75808 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48822500 1886.4991 10280.1395 6915.5490 86.4450 -67533.6780 -775.7570 0.0000 0.0000 22154.6138 -26986.1886 313.0780 -49140.8024 -26805.1863 310.5013 -523.7050 -493.3693 311451.2951 -17.0926 -17.1620 LDB: ============= START OF LOAD BALANCING ============== 66641 LDB: ============== END OF LOAD BALANCING =============== 66641 LDB: =============== DONE WITH MIGRATION ================ 66641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66641.4 LDB: Largest compute 3190 load 0.041078 is 13.8% of average load 0.296882 LDB: Average compute 0.010178 is 3.4% of average load 0.296882 LDB: TIME 66641.4 LOAD: AVG 0.296882 MAX 0.325584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66641.4 LOAD: AVG 0.296882 MAX 0.325584 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66641.4 LOAD: AVG 0.296882 MAX 0.312398 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66641.4 LDB: =============== DONE WITH MIGRATION ================ 66641.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48823000 -218.993 -93.257 -41.7535 -93.257 -398.647 -121.588 -41.7535 -121.588 -250.754 GPRESSURE: 48823000 -264.155 -26.265 74.3058 -395.801 -189.522 71.9891 7.80549 -129.993 -246.967 PRESSAVG: 48823000 -51.1497 31.1987 -90.3782 31.1987 58.1252 21.6904 -90.3782 21.6904 -0.342522 GPRESSAVG: 48823000 -50.238 30.7923 -88.4358 32.1575 59.4631 21.0525 -91.6371 21.5513 -0.924539 TIMING: 48823000 CPU: 66641.3, 0.00843135/step Wall: 66641.3, 0.00843135/step, 2.75658 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48823000 1873.7582 10368.8010 6845.5675 75.6968 -67613.8556 -600.6425 0.0000 0.0000 22066.5530 -26984.1216 311.8336 -49050.6746 -26813.5799 311.7562 -289.4646 -233.5478 313499.4172 2.2110 2.7669 PRESSURE: 48823500 87.5717 -178.4 -40.0742 -178.4 -223.784 378.963 -40.0742 378.963 371.566 GPRESSURE: 48823500 162.375 -264.427 -39.7247 -82.3518 -344.979 400.052 22.3509 402.337 417.141 PRESSAVG: 48823500 -25.794 17.4948 4.10592 17.4948 60.4487 -13.4118 4.10592 -13.4118 44.6985 GPRESSAVG: 48823500 -25.6107 18.2748 1.22705 18.7451 59.4821 -13.1121 3.712 -11.7406 44.9757 TIMING: 48823500 CPU: 66645.5, 0.00835682/step Wall: 66645.5, 0.00835682/step, 2.73106 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48823500 1879.9392 10434.8762 6926.4187 100.1720 -67837.5060 -484.4666 0.0000 0.0000 22051.8153 -26928.7512 311.6253 -48980.5665 -26757.9167 311.1627 78.4512 78.1790 312264.5693 26.4511 26.2824 PRESSURE: 48824000 -169.219 307.022 -133.336 307.022 357.146 -8.23938 -133.336 -8.23938 -290.377 GPRESSURE: 48824000 -178.808 186.192 -98.9436 270.169 478.429 -49.5371 -17.6672 53.5921 -327.538 PRESSAVG: 48824000 -48.8738 -28.6709 38.4635 -28.6709 77.9272 -5.49913 38.4635 -5.49913 20.5527 GPRESSAVG: 48824000 -48.6099 -29.7739 41.0998 -28.2598 79.0584 -3.99946 39.9149 -4.24729 21.099 TIMING: 48824000 CPU: 66649.7, 0.00839664/step Wall: 66649.7, 0.00839664/step, 2.7429 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48824000 1866.7595 10306.9827 6944.8575 94.6926 -67865.5905 -553.3197 0.0000 0.0000 21813.6994 -27391.9186 308.2604 -49205.6179 -27217.7630 310.3927 -34.1502 -9.3057 311090.4504 16.5354 17.1825 LDB: ============= START OF LOAD BALANCING ============== 66654.5 LDB: ============== END OF LOAD BALANCING =============== 66654.5 LDB: =============== DONE WITH MIGRATION ================ 66654.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66654.8 LDB: Largest compute 130 load 0.038175 is 12.8% of average load 0.298587 LDB: Average compute 0.010237 is 3.4% of average load 0.298587 LDB: TIME 66654.8 LOAD: AVG 0.298587 MAX 0.320445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66654.8 LOAD: AVG 0.298587 MAX 0.320445 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66654.8 LOAD: AVG 0.298587 MAX 0.314903 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66654.8 LDB: =============== DONE WITH MIGRATION ================ 66654.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48824500 65.4531 33.2928 333.207 33.2928 133.419 -177.252 333.207 -177.252 -275.591 GPRESSURE: 48824500 169.595 43.659 177.492 -34.7812 88.4887 -198.356 392.017 -239.666 -323.759 PRESSAVG: 48824500 -110.845 -55.3619 -18.1471 -55.3619 53.1142 4.95031 -18.1471 4.95031 -4.93389 GPRESSAVG: 48824500 -111.071 -53.9054 -21.6249 -54.1174 53.1753 5.16454 -19.4419 3.55265 -5.70446 TIMING: 48824500 CPU: 66653.9, 0.00846763/step Wall: 66653.9, 0.00846764/step, 2.76492 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48824500 1853.9808 10417.3419 6867.1673 88.5135 -67650.3542 -795.6457 0.0000 0.0000 21896.3862 -27322.6101 309.4289 -49218.9963 -27151.3917 309.6046 -25.5730 -21.8917 310223.9177 -20.8882 -21.2001 WRITING COORDINATES TO DCD FILE AT STEP 48825000 WRITING COORDINATES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48825000 558.254 -386.936 -352.435 -386.936 405.52 -158.375 -352.435 -158.375 257.051 GPRESSURE: 48825000 527.611 -184.248 -238.886 -376.631 545.869 -150.185 -338.231 -0.64922 199.294 PRESSAVG: 48825000 -39.5911 -24.5246 3.19572 -24.5246 33.3955 -60.1994 3.19572 -60.1994 13.2935 GPRESSAVG: 48825000 -39.4567 -24.903 2.10946 -24.7538 34.0488 -60.749 3.47332 -60.3812 14.0611 TIMING: 48825000 CPU: 66658.2, 0.00848047/step Wall: 66658.2, 0.00848046/step, 2.76793 hours remaining, 3852.460938 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: 48825000 1911.3306 10400.4953 6832.4730 97.9639 -67915.5770 -491.6555 0.0000 0.0000 22014.3699 -27150.5998 311.0962 -49164.9698 -26977.0081 310.5626 406.9419 424.2581 310041.3817 2.3660 2.8844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48825000 PRESSURE: 48825500 -343.905 -291.559 505.446 -291.559 -620.288 -228.437 505.446 -228.437 154.075 GPRESSURE: 48825500 -445.476 -163.035 302.908 -164.694 -464.39 -257.23 318.131 -200.552 127.395 PRESSAVG: 48825500 -15.646 21.3399 -27.2895 21.3399 38.8236 -41.2604 -27.2895 -41.2604 3.27935 GPRESSAVG: 48825500 -15.5986 22.4198 -28.21 22.7681 39.3238 -41.4684 -27.1019 -41.3211 1.36921 TIMING: 48825500 CPU: 66662.4, 0.0084048/step Wall: 66662.4, 0.00840481/step, 2.74207 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48825500 1841.6099 10456.5337 6864.6803 70.9204 -67664.3638 -720.4567 0.0000 0.0000 22006.2264 -27144.8499 310.9811 -49151.0762 -26975.8859 310.9806 -270.0391 -260.8239 310788.2316 8.8190 8.3648 LDB: ============= START OF LOAD BALANCING ============== 66668 LDB: ============== END OF LOAD BALANCING =============== 66668 LDB: =============== DONE WITH MIGRATION ================ 66668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66668.3 LDB: Largest compute 754 load 0.039856 is 13.4% of average load 0.297580 LDB: Average compute 0.010234 is 3.4% of average load 0.297580 LDB: TIME 66668.3 LOAD: AVG 0.29758 MAX 0.323231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66668.3 LOAD: AVG 0.29758 MAX 0.323231 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66668.3 LOAD: AVG 0.29758 MAX 0.31389 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66668.3 LDB: =============== DONE WITH MIGRATION ================ 66668.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48826000 745.957 198.199 -223.461 198.199 476.329 -286.297 -223.461 -286.297 335.007 GPRESSURE: 48826000 599.232 36.6578 -241.655 311.204 578.919 -198.359 -423.819 -434.431 340.035 PRESSAVG: 48826000 1.41489 -62.4122 -4.419 -62.4122 13.8755 -16.7239 -4.419 -16.7239 -11.4073 GPRESSAVG: 48826000 1.50668 -63.4769 -3.00821 -63.1933 13.4093 -18.0669 -4.49103 -15.8932 -8.84936 TIMING: 48826000 CPU: 66666.6, 0.00845795/step Wall: 66666.6, 0.00845795/step, 2.75823 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48826000 1885.9398 10320.9358 6901.7494 81.5533 -68052.3555 -447.8342 0.0000 0.0000 22140.5448 -27169.4667 312.8792 -49310.0115 -26993.0928 310.3470 519.0976 506.0622 310657.2903 1.2944 2.0222 PRESSURE: 48826500 -238.872 -260.591 95.3118 -260.591 510.319 87.9724 95.3118 87.9724 -314.212 GPRESSURE: 48826500 -74.1302 -129.036 32.4399 -233.241 427.072 34.7291 -14.392 99.3466 -358.915 PRESSAVG: 48826500 27.9494 -31.2644 17.659 -31.2644 -42.0123 -52.9757 17.659 -52.9757 17.3903 GPRESSAVG: 48826500 30.179 -32.0994 18.1105 -32.808 -42.9143 -51.3594 17.5358 -53.4784 16.9614 TIMING: 48826500 CPU: 66670.8, 0.008383/step Wall: 66670.8, 0.008383/step, 2.73262 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48826500 1863.5115 10443.3020 6837.3057 80.2385 -67643.6275 -796.3877 0.0000 0.0000 21963.3182 -27252.3392 310.3747 -49215.6575 -27076.7112 308.6620 -14.2554 -1.9912 311139.4062 1.1091 1.4087 PRESSURE: 48827000 -342.731 423.275 150.1 423.275 163.19 438.086 150.1 438.086 -356.35 GPRESSURE: 48827000 -236.905 209.542 161.364 682.177 -16.6834 139.261 39.6558 179.672 -265.766 PRESSAVG: 48827000 17.7799 -5.70747 2.33627 -5.70747 21.8625 -25.2512 2.33627 -25.2512 -5.69962 GPRESSAVG: 48827000 17.5802 -6.34495 2.62148 -3.4929 21.0255 -27.0215 3.51254 -25.1943 -6.68207 TIMING: 48827000 CPU: 66675, 0.00839132/step Wall: 66675, 0.00839132/step, 2.73417 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48827000 1823.2366 10360.4662 6909.1050 85.2019 -67553.5815 -795.4913 0.0000 0.0000 21882.9444 -27288.1186 309.2389 -49171.0629 -27109.3420 310.4767 -178.6304 -173.1183 310738.9222 11.3143 10.6412 PRESSURE: 48827500 20.9375 394.171 -296.309 394.171 375.722 74.7637 -296.309 74.7637 347.436 GPRESSURE: 48827500 37.7687 136.385 -417.352 205.378 448.289 35.3726 -246.591 216.875 364.974 PRESSAVG: 48827500 15.2853 -9.78318 -41.5157 -9.78318 -23.5152 -37.3812 -41.5157 -37.3812 -16.5314 GPRESSAVG: 48827500 14.5173 -8.12147 -43.4876 -11.1351 -23.4524 -36.7203 -42.7055 -38.9255 -16.6198 TIMING: 48827500 CPU: 66679.2, 0.00839553/step Wall: 66679.2, 0.00839553/step, 2.73438 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48827500 1886.0960 10363.4687 6861.4573 75.1275 -67791.7124 -665.8913 0.0000 0.0000 21848.7539 -27422.7004 308.7558 -49271.4543 -27247.9394 309.7350 248.0318 283.6771 311200.2225 -8.2538 -8.5183 LDB: ============= START OF LOAD BALANCING ============== 66681.4 LDB: ============== END OF LOAD BALANCING =============== 66681.4 LDB: =============== DONE WITH MIGRATION ================ 66681.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66681.8 LDB: Largest compute 952 load 0.038583 is 13.0% of average load 0.296259 LDB: Average compute 0.010188 is 3.4% of average load 0.296259 LDB: TIME 66681.8 LOAD: AVG 0.296259 MAX 0.316087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66681.8 LOAD: AVG 0.296259 MAX 0.316087 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66681.8 LOAD: AVG 0.296259 MAX 0.312175 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66681.8 LDB: =============== DONE WITH MIGRATION ================ 66681.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48828000 -333.04 82.874 -81.0825 82.874 136.244 -230.655 -81.0825 -230.655 -787.514 GPRESSURE: 48828000 -444.406 -73.8221 -91.7759 -141.137 101.669 -285.135 -120.848 79.9792 -475.328 PRESSAVG: 48828000 45.0578 -35.739 8.31139 -35.739 -35.07 -39.5079 8.31139 -39.5079 7.61621 GPRESSAVG: 48828000 46.5625 -36.9655 8.62474 -34.954 -35.3286 -39.4096 9.68633 -40.2091 7.22902 TIMING: 48828000 CPU: 66683.4, 0.00842472/step Wall: 66683.4, 0.00842472/step, 2.74271 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48828000 1883.0806 10296.5588 6872.9757 95.6232 -67804.5636 -661.7323 0.0000 0.0000 21958.6925 -27359.3652 310.3094 -49318.0576 -27188.2216 309.7913 -328.1036 -272.6880 311222.7163 5.8680 6.1543 PRESSURE: 48828500 -489.675 353.003 -2.93746 353.003 -697.928 430.501 -2.93746 430.501 -733.319 GPRESSURE: 48828500 -542.588 279.177 -102.379 383.709 -605.135 491.579 7.40693 358.127 -691.684 PRESSAVG: 48828500 18.7063 -15.1305 -11.9315 -15.1305 -15.967 2.33469 -11.9315 2.33469 -36.7996 GPRESSAVG: 48828500 19.4822 -16.117 -12.1059 -17.004 -16.1175 3.55569 -12.53 3.03148 -37.2158 TIMING: 48828500 CPU: 66687.6, 0.00835919/step Wall: 66687.6, 0.00835919/step, 2.72022 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48828500 1879.1701 10328.8695 6894.2673 87.3106 -67790.1025 -727.0340 0.0000 0.0000 21860.4172 -27467.1019 308.9206 -49327.5190 -27300.4214 308.7917 -640.3072 -613.1356 312711.8652 -11.3535 -11.2837 PRESSURE: 48829000 -90.5774 43.5328 71.5247 43.5328 514.319 -226.415 71.5247 -226.415 -104.887 GPRESSURE: 48829000 -104.676 60.7676 151.82 -146.79 548.009 -197.267 -31.7425 -427.069 -28.8756 PRESSAVG: 48829000 -18.5532 -44.3907 -22.2427 -44.3907 -17.4541 -34.3226 -22.2427 -34.3226 -4.09594 GPRESSAVG: 48829000 -17.6931 -44.2878 -23.0832 -43.8075 -16.1889 -34.6924 -24.4014 -33.786 -6.02379 TIMING: 48829000 CPU: 66691.8, 0.00837594/step Wall: 66691.8, 0.00837594/step, 2.72451 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48829000 1894.0060 10394.6039 6854.6589 93.1315 -67770.1116 -543.0129 0.0000 0.0000 21712.0527 -27364.6715 306.8240 -49076.7242 -27193.1879 309.2591 106.2849 138.1524 310820.3137 -13.3677 -13.3019 LDB: ============= START OF LOAD BALANCING ============== 66694.8 LDB: ============== END OF LOAD BALANCING =============== 66694.8 LDB: =============== DONE WITH MIGRATION ================ 66694.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66695.2 LDB: Largest compute 130 load 0.037665 is 12.7% of average load 0.296934 LDB: Average compute 0.010225 is 3.4% of average load 0.296934 LDB: TIME 66695.2 LOAD: AVG 0.296934 MAX 0.318503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66695.2 LOAD: AVG 0.296934 MAX 0.318503 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66695.2 LOAD: AVG 0.296934 MAX 0.313028 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66695.2 LDB: =============== DONE WITH MIGRATION ================ 66695.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48829500 -15.3998 -92.6324 27.0986 -92.6324 136.004 138.873 27.0986 138.873 31.7453 GPRESSURE: 48829500 12.8303 -17.4327 175.49 -111.092 153.937 -124.885 -27.2775 182.447 -46.3023 PRESSAVG: 48829500 76.9544 -10.904 6.00196 -10.904 0.592231 -7.66908 6.00196 -7.66908 -12.2831 GPRESSAVG: 48829500 75.7424 -10.4771 6.59624 -10.027 1.18728 -7.10418 7.31963 -7.93302 -11.8768 TIMING: 48829500 CPU: 66696, 0.00845968/step Wall: 66696, 0.00845968/step, 2.75057 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48829500 1880.7014 10513.6720 6883.6772 91.1859 -67761.5330 -682.0065 0.0000 0.0000 21923.0022 -27151.3009 309.8050 -49074.3031 -26976.3498 310.7308 50.7830 40.1549 310208.7561 21.7545 21.6843 WRITING COORDINATES TO DCD FILE AT STEP 48830000 WRITING COORDINATES TO RESTART FILE AT STEP 48830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48830000 116.135 68.5554 287.834 68.5554 -198.384 44.0152 287.834 44.0152 -58.7846 GPRESSURE: 48830000 108.491 251.026 324.436 137.77 -157.566 74.6391 199.714 -309.454 -68.7871 PRESSAVG: 48830000 -36.3563 -38.633 52.659 -38.633 26.4428 10.8083 52.659 10.8083 9.47141 GPRESSAVG: 48830000 -37.1693 -37.7322 51.1906 -38.5373 27.3389 11.9552 55.221 12.7734 8.92051 TIMING: 48830000 CPU: 66700.2, 0.00844658/step Wall: 66700.2, 0.00844658/step, 2.74514 hours remaining, 3852.460938 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: 48830000 1872.0107 10507.7793 6886.7043 78.7800 -67842.1362 -701.6507 0.0000 0.0000 21749.2021 -27449.3106 307.3490 -49198.5126 -27288.3729 310.1656 -47.0112 -39.2874 308912.5469 -0.1474 -0.3033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48830000 PRESSURE: 48830500 -840.886 205.821 27.7412 205.821 5.65787 95.0246 27.7412 95.0246 458.977 GPRESSURE: 48830500 -662.221 153.294 175.95 194.623 15.0786 57.7437 -41.1468 172.115 351.179 PRESSAVG: 48830500 -20.3319 41.9831 -27.8234 41.9831 -29.5964 -30.1642 -27.8234 -30.1642 -0.573865 GPRESSAVG: 48830500 -20.8145 41.1702 -31.5324 41.8424 -29.1431 -29.7203 -26.8 -27.7417 1.70764 TIMING: 48830500 CPU: 66704.4, 0.00835817/step Wall: 66704.4, 0.00835817/step, 2.71525 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48830500 1879.1624 10167.5532 6806.1434 94.9879 -67659.7863 -640.6099 0.0000 0.0000 21980.6251 -27371.9243 310.6193 -49352.5494 -27200.9043 309.0439 -125.4173 -98.6546 311242.0109 -16.8341 -16.0833 LDB: ============= START OF LOAD BALANCING ============== 66708.3 LDB: ============== END OF LOAD BALANCING =============== 66708.3 LDB: =============== DONE WITH MIGRATION ================ 66708.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66708.6 LDB: Largest compute 754 load 0.040247 is 13.6% of average load 0.296573 LDB: Average compute 0.010204 is 3.4% of average load 0.296573 LDB: TIME 66708.6 LOAD: AVG 0.296573 MAX 0.322012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66708.6 LOAD: AVG 0.296573 MAX 0.322012 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66708.6 LOAD: AVG 0.296573 MAX 0.312712 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66708.6 LDB: =============== DONE WITH MIGRATION ================ 66708.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48831000 301.753 -116.259 -140.95 -116.259 422.686 69.0254 -140.95 69.0254 -244.874 GPRESSURE: 48831000 401.661 -108.686 -81.7606 -186.22 360.971 214.925 -101.329 84.3971 -207.498 PRESSAVG: 48831000 5.13845 2.58287 34.6801 2.58287 -1.66733 -11.5349 34.6801 -11.5349 31.9367 GPRESSAVG: 48831000 6.67164 2.12865 34.6515 4.77455 -0.673091 -11.4071 36.3276 -12.1013 31.2613 TIMING: 48831000 CPU: 66708.6, 0.00836067/step Wall: 66708.6, 0.00836066/step, 2.71489 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48831000 1813.2946 10251.5811 6899.4695 81.5256 -67694.2765 -551.3340 0.0000 0.0000 21843.9304 -27355.8094 308.6876 -49199.7398 -27195.5229 309.9505 159.8547 185.0446 312579.4644 11.8026 12.4200 PRESSURE: 48831500 -235.978 320.33 -114.578 320.33 -408.224 382.234 -114.578 382.234 -58.4481 GPRESSURE: 48831500 -253.388 366.135 -69.8014 374.049 -215.808 421.149 -106.108 319.53 -184.298 PRESSAVG: 48831500 81.2736 33.6225 -91.1709 33.6225 -102.331 17.5304 -91.1709 17.5304 -17.2487 GPRESSAVG: 48831500 81.1244 36.1014 -91.4738 33.9088 -102.929 17.3699 -90.0064 17.5559 -15.6597 TIMING: 48831500 CPU: 66712.7, 0.00830524/step Wall: 66712.7, 0.00830525/step, 2.69574 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48831500 1869.3870 10316.4824 6815.9936 94.9209 -67933.1255 -616.4257 0.0000 0.0000 22378.8282 -27073.9392 316.2465 -49452.7674 -26896.7325 309.8643 -234.2165 -217.8314 311961.5911 -12.7686 -12.4882 PRESSURE: 48832000 -442.576 190.062 306.439 190.062 -51.7969 91.181 306.439 91.181 -27.7199 GPRESSURE: 48832000 -283.712 108.37 282.718 322.19 -287.519 -38.4707 108.722 42.0343 108.315 PRESSAVG: 48832000 -35.1238 -45.1107 44.6841 -45.1107 -7.43014 -29.8002 44.6841 -29.8002 24.1467 GPRESSAVG: 48832000 -34.1692 -47.9906 46.403 -46.3096 -7.29744 -30.9005 42.6624 -30.5353 25.1365 TIMING: 48832000 CPU: 66716.9, 0.00837056/step Wall: 66716.9, 0.00837056/step, 2.71578 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48832000 1914.7966 10378.4133 6845.0876 78.5405 -67482.2469 -872.7650 0.0000 0.0000 21807.1595 -27331.0144 308.1680 -49138.1739 -27159.7605 310.5918 -174.0309 -154.3053 311564.7973 -6.1357 -5.4434 LDB: ============= START OF LOAD BALANCING ============== 66721.7 LDB: ============== END OF LOAD BALANCING =============== 66721.7 LDB: =============== DONE WITH MIGRATION ================ 66721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66722 LDB: Largest compute 754 load 0.038728 is 13.1% of average load 0.296762 LDB: Average compute 0.010211 is 3.4% of average load 0.296762 LDB: TIME 66722 LOAD: AVG 0.296762 MAX 0.326642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66722 LOAD: AVG 0.296762 MAX 0.326642 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66722 LOAD: AVG 0.296762 MAX 0.312936 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66722 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66722 PRESSURE: 48832500 -36.6868 275.011 53.7065 275.011 264.932 101.981 53.7065 101.981 729.893 GPRESSURE: 48832500 56.9539 342.027 56.9534 327.851 361.785 31.4681 119.494 160.982 602.465 PRESSAVG: 48832500 -34.789 -20.2104 22.3345 -20.2104 44.8486 -27.9938 22.3345 -27.9938 -17.4605 GPRESSAVG: 48832500 -35.3306 -20.8008 22.7571 -20.9094 45.7937 -26.0157 23.6974 -26.7928 -19.564 TIMING: 48832500 CPU: 66721.1, 0.00843238/step Wall: 66721.1, 0.00843238/step, 2.73467 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48832500 1814.0046 10334.9656 6882.9337 85.1791 -67443.6410 -796.5067 0.0000 0.0000 21878.9354 -27244.1293 309.1823 -49123.0647 -27069.7218 309.6842 319.3793 340.4015 310895.4550 -2.4670 -3.0336 PRESSURE: 48833000 248.23 -186.922 257.446 -186.922 293.024 -103.121 257.446 -103.121 -56.0739 GPRESSURE: 48833000 317.567 -256.474 230.071 -361.468 56.9431 87.1864 252.677 -139.649 91.4277 PRESSAVG: 48833000 40.8318 -10.3952 -21.4201 -10.3952 -13.5158 12.5451 -21.4201 12.5451 -8.03529 GPRESSAVG: 48833000 40.6392 -11.0845 -21.4119 -10.0778 -11.6515 12.052 -22.7494 13.6727 -10.5575 TIMING: 48833000 CPU: 66725.3, 0.00835326/step Wall: 66725.3, 0.00835326/step, 2.70785 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48833000 1902.9169 10316.9574 6884.3874 88.9378 -67526.5767 -704.0239 0.0000 0.0000 21892.4559 -27144.9450 309.3733 -49037.4009 -26979.8602 309.6199 161.7268 155.3126 311823.0794 6.4269 6.1434 PRESSURE: 48833500 -339.627 203.392 -66.4839 203.392 129.409 -185.281 -66.4839 -185.281 -219.554 GPRESSURE: 48833500 -440.768 269.409 -30.0958 156.557 133.534 -136.24 95.9974 65.4164 -127.234 PRESSAVG: 48833500 58.7081 -9.46909 -47.5051 -9.46909 -59.7437 44.7878 -47.5051 44.7878 -0.847261 GPRESSAVG: 48833500 57.9787 -9.85547 -48.5008 -8.59351 -60.6261 44.8227 -47.0011 45.5262 0.130032 TIMING: 48833500 CPU: 66729.5, 0.00844289/step Wall: 66729.5, 0.00844289/step, 2.73573 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48833500 1853.8180 10364.6232 6837.5521 82.4958 -67700.7859 -448.2643 0.0000 0.0000 22087.0645 -26923.4966 312.1235 -49010.5611 -26749.8500 311.9132 -143.2574 -144.8228 311517.4438 -0.6276 -0.8391 LDB: ============= START OF LOAD BALANCING ============== 66735.1 LDB: ============== END OF LOAD BALANCING =============== 66735.1 LDB: =============== DONE WITH MIGRATION ================ 66735.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66735.5 LDB: Largest compute 952 load 0.038697 is 13.0% of average load 0.297096 LDB: Average compute 0.010209 is 3.4% of average load 0.297096 LDB: TIME 66735.5 LOAD: AVG 0.297096 MAX 0.324493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66735.5 LOAD: AVG 0.297096 MAX 0.324493 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66735.5 LOAD: AVG 0.297096 MAX 0.313226 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66735.5 LDB: =============== DONE WITH MIGRATION ================ 66735.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48834000 -173.643 518.201 -614.715 518.201 478.092 -117.365 -614.715 -117.365 208.167 GPRESSURE: 48834000 -88.0235 507.137 -657.8 297.73 547.676 -116.301 -508.447 -66.4199 135.425 PRESSAVG: 48834000 -17.6354 2.67065 -49.5503 2.67065 7.6275 6.85621 -49.5503 6.85621 10.4672 GPRESSAVG: 48834000 -16.642 1.92502 -49.619 1.41943 8.55551 7.23263 -47.223 7.6989 10.9289 TIMING: 48834000 CPU: 66733.7, 0.0084221/step Wall: 66733.7, 0.00842211/step, 2.72783 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48834000 1805.7780 10287.7474 6866.6048 86.1512 -67624.9542 -627.5551 0.0000 0.0000 22049.6962 -27156.5317 311.5954 -49206.2279 -26989.8078 311.0541 170.8722 198.3590 312565.7109 0.1531 0.9475 PRESSURE: 48834500 477.427 227.502 14.8626 227.502 606.676 -236.969 14.8626 -236.969 -193.2 GPRESSURE: 48834500 438.509 90.7792 -195.982 303.302 577.633 -33.6966 -95.2664 -35.3975 -100.625 PRESSAVG: 48834500 -6.88342 -7.81716 -42.1392 -7.81716 -21.6769 -95.7733 -42.1392 -95.7733 -13.6118 GPRESSAVG: 48834500 -5.68014 -6.95948 -42.121 -6.14241 -22.1967 -96.8819 -43.606 -97.7961 -14.7357 TIMING: 48834500 CPU: 66737.9, 0.00838828/step Wall: 66737.9, 0.00838828/step, 2.7157 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48834500 1870.3580 10373.8089 6915.8682 81.1093 -67647.1881 -596.3393 0.0000 0.0000 21740.8058 -27261.5774 307.2303 -49002.3832 -27106.2472 310.3029 296.9679 305.1723 311614.9867 -14.0574 -14.2042 WRITING COORDINATES TO DCD FILE AT STEP 48835000 WRITING COORDINATES TO RESTART FILE AT STEP 48835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48835000 -199.72 243.278 -32.1732 243.278 -329.795 -211.998 -32.1732 -211.998 -917.537 GPRESSURE: 48835000 -303.242 203.003 -88.601 30.4678 -272.434 -369.326 22.0752 -261.262 -870.539 PRESSAVG: 48835000 -94.9639 60.5292 -46.1594 60.5292 33.195 -44.8632 -46.1594 -44.8632 15.5684 GPRESSAVG: 48835000 -94.871 57.5041 -45.816 59.1383 35.0684 -44.0159 -45.5826 -42.6026 15.2089 TIMING: 48835000 CPU: 66742.1, 0.0083908/step Wall: 66742.1, 0.0083908/step, 2.71536 hours remaining, 3852.460938 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: 48835000 1905.3242 10411.3031 6896.2527 76.6056 -67621.8422 -731.8642 0.0000 0.0000 21818.8997 -27245.3211 308.3339 -49064.2208 -27078.6696 310.3929 -482.3507 -482.0714 311292.9387 -15.4002 -14.8646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48835000 PRESSURE: 48835500 -44.4963 -25.2789 -479.139 -25.2789 568.012 184.203 -479.139 184.203 -33.6428 GPRESSURE: 48835500 -56.3035 4.99114 -493.34 -174.702 621.308 250.072 -532.325 294.564 -73.3246 PRESSAVG: 48835500 24.5456 80.6282 -54.0358 80.6282 -18.1159 -16.7456 -54.0358 -16.7456 3.88343 GPRESSAVG: 48835500 23.2751 82.9953 -54.5652 81.2767 -18.1683 -18.3745 -54.0576 -15.7267 4.31889 TIMING: 48835500 CPU: 66746.3, 0.00841311/step Wall: 66746.3, 0.00841311/step, 2.72141 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48835500 1813.9472 10295.8597 6864.3655 86.0669 -67650.3392 -608.0444 0.0000 0.0000 22089.9791 -27108.1652 312.1646 -49198.1443 -26929.0783 310.4580 163.2911 163.8934 311054.5717 3.4377 3.1419 LDB: ============= START OF LOAD BALANCING ============== 66748.6 LDB: ============== END OF LOAD BALANCING =============== 66748.6 LDB: =============== DONE WITH MIGRATION ================ 66748.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66748.9 LDB: Largest compute 754 load 0.042184 is 14.2% of average load 0.296790 LDB: Average compute 0.010186 is 3.4% of average load 0.296790 LDB: TIME 66748.9 LOAD: AVG 0.29679 MAX 0.32475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66748.9 LOAD: AVG 0.29679 MAX 0.32475 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66748.9 LOAD: AVG 0.29679 MAX 0.312931 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66748.9 LDB: =============== DONE WITH MIGRATION ================ 66748.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48836000 -692.857 35.7286 3.5074 35.7286 -90.7197 100.708 3.5074 100.708 -220.481 GPRESSURE: 48836000 -609.196 -5.57258 15.059 -32.6092 -113.302 150.519 205.831 131.595 -213.651 PRESSAVG: 48836000 11.3682 41.2883 13.1163 41.2883 1.22417 6.20885 13.1163 6.20885 23.0025 GPRESSAVG: 48836000 12.2963 40.8811 16.5694 43.1788 1.22343 4.83123 13.4091 7.32792 22.5024 TIMING: 48836000 CPU: 66750.5, 0.00841709/step Wall: 66750.5, 0.00841709/step, 2.72153 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48836000 1896.4175 10341.1472 6882.4966 81.2121 -67770.7463 -584.1292 0.0000 0.0000 22066.8957 -27086.7064 311.8384 -49153.6021 -26903.0232 310.7727 -334.6861 -312.0494 311047.7866 11.8650 12.0074 PRESSURE: 48836500 45.6191 -63.3005 327.284 -63.3005 -243.413 -68.1717 327.284 -68.1717 -264.428 GPRESSURE: 48836500 -125.107 -135.726 257.13 81.3256 -243.991 -108.516 481.42 -147.25 -38.642 PRESSAVG: 48836500 -3.85537 -4.56815 55.248 -4.56815 2.87013 7.0228 55.248 7.0228 11.3598 GPRESSAVG: 48836500 -3.5137 -5.72158 54.4316 -1.42124 3.29311 9.1518 57.1944 6.10108 10.2759 TIMING: 48836500 CPU: 66754.7, 0.00836776/step Wall: 66754.7, 0.00836776/step, 2.70441 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48836500 1893.1571 10533.3454 6900.1260 91.9801 -67672.3784 -650.0337 0.0000 0.0000 21957.9160 -26945.8876 310.2984 -48903.8036 -26783.7056 311.1622 -154.0740 -135.9133 311336.5260 3.4582 3.3518 PRESSURE: 48837000 -291.666 137.574 603.889 137.574 -222.547 -66.4201 603.889 -66.4201 -340.35 GPRESSURE: 48837000 -229.16 -8.94854 598.073 126.462 -264.03 -74.7291 552.98 -11.7751 -258.299 PRESSAVG: 48837000 -7.76939 52.8871 -39.0837 52.8871 28.976 44.3646 -39.0837 44.3646 -21.793 GPRESSAVG: 48837000 -7.99296 53.3368 -39.7003 53.1978 28.3603 44.3715 -41.3756 43.9058 -21.4664 TIMING: 48837000 CPU: 66758.9, 0.00834105/step Wall: 66758.9, 0.00834105/step, 2.69462 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48837000 1883.1034 10382.9801 6940.7147 71.7406 -67525.1895 -682.3363 0.0000 0.0000 22063.9735 -26865.0135 311.7972 -48928.9869 -26690.6044 311.4641 -284.8545 -250.4965 311653.5931 -0.1955 -0.3664 LDB: ============= START OF LOAD BALANCING ============== 66762 LDB: ============== END OF LOAD BALANCING =============== 66762 LDB: =============== DONE WITH MIGRATION ================ 66762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66762.3 LDB: Largest compute 2936 load 0.041618 is 14.0% of average load 0.297295 LDB: Average compute 0.010235 is 3.4% of average load 0.297295 LDB: TIME 66762.3 LOAD: AVG 0.297295 MAX 0.329529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66762.3 LOAD: AVG 0.297295 MAX 0.329529 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66762.3 LOAD: AVG 0.297295 MAX 0.313411 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66762.3 LDB: =============== DONE WITH MIGRATION ================ 66762.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48837500 -447.153 230.725 -392.85 230.725 -490.145 -73.8355 -392.85 -73.8355 -495.785 GPRESSURE: 48837500 -558.127 21.5333 -365.128 236.741 -264.039 -93.5399 -301.163 -114.663 -578.539 PRESSAVG: 48837500 22.4012 20.5736 68.7903 20.5736 8.30709 5.63109 68.7903 5.63109 -24.3116 GPRESSAVG: 48837500 21.4364 22.8001 68.9765 18.9537 10.6449 5.07889 69.9932 5.1823 -26.2888 TIMING: 48837500 CPU: 66763.1, 0.00843427/step Wall: 66763.1, 0.00843427/step, 2.72357 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48837500 1877.2208 10343.6513 6880.9814 83.3578 -67619.4086 -780.7866 0.0000 0.0000 22271.2572 -26943.7266 314.7264 -49214.9838 -26772.7605 311.6651 -477.6945 -466.9018 310535.8053 2.1323 1.9308 PRESSURE: 48838000 237.61 -303.945 386.364 -303.945 -133.904 214.478 386.364 214.478 -58.9683 GPRESSURE: 48838000 288.409 -310.62 376.305 -99.4298 -179.81 339.351 318.579 89.0456 -11.3956 PRESSAVG: 48838000 -27.9947 -29.2918 27.6509 -29.2918 6.63268 -0.918431 27.6509 -0.918431 -10.137 GPRESSAVG: 48838000 -27.9702 -30.5932 28.6675 -27.5856 6.27425 -1.73349 27.8495 0.21312 -8.07796 TIMING: 48838000 CPU: 66767.3, 0.00841437/step Wall: 66767.3, 0.00841437/step, 2.71597 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48838000 1916.8297 10469.9357 6868.9287 81.2953 -67796.2690 -600.4899 0.0000 0.0000 21840.1096 -27219.6600 308.6336 -49059.7696 -27051.4472 312.1421 14.9123 32.4009 310501.7867 -10.4997 -9.9246 PRESSURE: 48838500 543.109 -77.1793 130.869 -77.1793 -526.359 78.6549 130.869 78.6549 -11.352 GPRESSURE: 48838500 586.087 151.68 135.406 -179.591 -446.564 -8.08054 75.8937 -82.1056 -131.999 PRESSAVG: 48838500 4.79 -9.26423 6.05719 -9.26423 -50.0329 -8.37262 6.05719 -8.37262 0.810271 GPRESSAVG: 48838500 6.69709 -10.9412 5.1368 -10.3008 -51.0996 -10.0769 4.65085 -9.31269 0.559745 TIMING: 48838500 CPU: 66771.5, 0.00843894/step Wall: 66771.5, 0.00843894/step, 2.72273 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48838500 1894.6398 10356.7849 6867.0473 81.5830 -68171.6143 -457.5110 0.0000 0.0000 22030.2686 -27398.8017 311.3208 -49429.0703 -27223.3436 310.0125 1.7992 2.5080 309737.4063 -14.8109 -14.6143 LDB: ============= START OF LOAD BALANCING ============== 66775.5 LDB: ============== END OF LOAD BALANCING =============== 66775.5 LDB: =============== DONE WITH MIGRATION ================ 66775.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66775.8 LDB: Largest compute 754 load 0.039913 is 13.4% of average load 0.297144 LDB: Average compute 0.010226 is 3.4% of average load 0.297144 LDB: TIME 66775.8 LOAD: AVG 0.297144 MAX 0.321447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66775.8 LOAD: AVG 0.297144 MAX 0.321447 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66775.8 LOAD: AVG 0.297144 MAX 0.313367 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66775.8 LDB: =============== DONE WITH MIGRATION ================ 66775.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48839000 620.83 195.408 368.625 195.408 330.188 -47.0776 368.625 -47.0776 198.133 GPRESSURE: 48839000 629.662 279.132 306.978 234.329 402.946 -129.157 236.243 -158.943 164.938 PRESSAVG: 48839000 74.5454 4.25641 21.692 4.25641 -5.40939 -14.3032 21.692 -14.3032 1.14991 GPRESSAVG: 48839000 73.2835 2.2981 18.4136 4.35712 -5.01377 -13.0204 22.2777 -13.7641 0.296166 TIMING: 48839000 CPU: 66775.8, 0.00842481/step Wall: 66775.8, 0.0084248/step, 2.717 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48839000 1839.1593 10431.1381 6866.7202 70.3424 -67762.5548 -655.0648 0.0000 0.0000 21729.5012 -27480.7584 307.0706 -49210.2596 -27311.4798 309.4889 383.0500 399.1821 311474.3608 23.4286 22.8553 PRESSURE: 48839500 -328.81 -84.1428 164.966 -84.1428 57.5919 -334.714 164.966 -334.714 -49.7413 GPRESSURE: 48839500 -343.854 -200.231 138.063 -28.4689 36.3603 -166.733 -20.7282 -78.6381 15.6543 PRESSAVG: 48839500 -21.241 -12.0708 14.7249 -12.0708 36.2522 2.45128 14.7249 2.45128 5.95161 GPRESSAVG: 48839500 -21.8156 -7.63612 14.462 -13.5712 38.4097 3.05336 14.5046 3.28977 6.64931 TIMING: 48839500 CPU: 66779.9, 0.00837092/step Wall: 66779.9, 0.00837092/step, 2.69846 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48839500 1913.9513 10254.8742 6863.4076 91.0729 -67841.8244 -484.3521 0.0000 0.0000 21924.5092 -27278.3613 309.8263 -49202.8705 -27104.0386 309.3247 -106.9864 -97.2799 311677.0797 6.9876 7.7478 WRITING COORDINATES TO DCD FILE AT STEP 48840000 WRITING COORDINATES TO RESTART FILE AT STEP 48840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48840000 117.878 -119.867 -416.255 -119.867 250.099 143.86 -416.255 143.86 -106.116 GPRESSURE: 48840000 177.33 -145.605 -513.882 -30.9351 83.6949 121.98 -186.348 93.5926 80.9526 PRESSAVG: 48840000 -45.4284 -28.5698 -2.51268 -28.5698 -42.1811 35.1594 -2.51268 35.1594 -2.79801 GPRESSAVG: 48840000 -45.1787 -29.9794 -1.62301 -29.1872 -40.4679 35.8979 -3.20479 34.3438 -3.60502 TIMING: 48840000 CPU: 66784.1, 0.00841642/step Wall: 66784.1, 0.00841642/step, 2.71196 hours remaining, 3852.460938 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: 48840000 1905.0928 10393.3136 6875.3378 70.9560 -67570.1449 -750.7050 0.0000 0.0000 21954.5646 -27121.5851 310.2510 -49076.1496 -26953.0589 310.5173 87.2867 113.9926 309967.5545 -30.1358 -29.7505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48840000 LDB: ============= START OF LOAD BALANCING ============== 66788.9 LDB: ============== END OF LOAD BALANCING =============== 66788.9 LDB: =============== DONE WITH MIGRATION ================ 66788.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66789.2 LDB: Largest compute 2936 load 0.042802 is 14.4% of average load 0.297083 LDB: Average compute 0.010198 is 3.4% of average load 0.297083 LDB: TIME 66789.2 LOAD: AVG 0.297083 MAX 0.320341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66789.2 LOAD: AVG 0.297083 MAX 0.320341 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66789.2 LOAD: AVG 0.297083 MAX 0.313331 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66789.2 LDB: =============== DONE WITH MIGRATION ================ 66789.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48840500 581.08 69.753 284.239 69.753 146.754 53.9365 284.239 53.9365 245.283 GPRESSURE: 48840500 586.372 190.29 281.076 155.136 70.735 0.344136 338.3 161.883 351.897 PRESSAVG: 48840500 41.699 -13.7081 2.8206 -13.7081 -66.6121 23.0303 2.8206 23.0303 1.36292 GPRESSAVG: 48840500 41.5132 -15.7794 1.68086 -12.5716 -69.657 22.4247 3.59484 22.8991 2.21089 TIMING: 48840500 CPU: 66788.3, 0.00839411/step Wall: 66788.3, 0.00839411/step, 2.7036 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48840500 1890.8160 10352.5408 6866.0264 83.4614 -67733.1402 -728.0122 0.0000 0.0000 21819.2289 -27449.0790 308.3385 -49268.3079 -27275.2013 309.3908 324.3721 336.3347 311120.6943 -7.8500 -8.6443 PRESSURE: 48841000 260.137 284.9 411.281 284.9 -39.3755 300.397 411.281 300.397 130.439 GPRESSURE: 48841000 258.914 340.479 371.828 330.866 21.1821 294.946 277.473 178.86 170.031 PRESSAVG: 48841000 15.9675 15.2969 22.7245 15.2969 12.2384 43.5884 22.7245 43.5884 -4.53116 GPRESSAVG: 48841000 16.1343 14.9514 22.3597 16.7338 10.4473 41.3434 21.8254 45.1934 -3.02998 TIMING: 48841000 CPU: 66792.5, 0.00836331/step Wall: 66792.5, 0.00836331/step, 2.69252 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48841000 1884.0750 10317.7498 6870.4946 79.5553 -67646.0994 -668.7771 0.0000 0.0000 22102.2892 -27060.7126 312.3386 -49163.0017 -26889.9607 310.9294 117.0667 150.0426 310520.4432 7.8916 7.8506 PRESSURE: 48841500 260.367 -25.295 -70.9915 -25.295 -14.302 208.818 -70.9915 208.818 123.245 GPRESSURE: 48841500 195.001 -21.955 4.21946 44.8179 140.035 336.654 -140.191 79.1998 103.818 PRESSAVG: 48841500 -30.0525 -44.7804 -1.21526 -44.7804 24.8377 -18.1351 -1.21526 -18.1351 -1.87433 GPRESSAVG: 48841500 -30.5636 -44.9248 -3.40941 -43.4134 25.2756 -19.678 1.31051 -18.4084 -2.84783 TIMING: 48841500 CPU: 66796.7, 0.00842381/step Wall: 66796.7, 0.00842381/step, 2.71083 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48841500 1865.2893 10317.5314 6836.9903 75.5265 -67935.2502 -621.9034 0.0000 0.0000 21957.5534 -27504.2628 310.2933 -49461.8162 -27330.1911 310.5213 123.1036 146.2849 310572.4035 -2.3630 -2.7119 LDB: ============= START OF LOAD BALANCING ============== 66802.4 LDB: ============== END OF LOAD BALANCING =============== 66802.4 LDB: =============== DONE WITH MIGRATION ================ 66802.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66802.7 LDB: Largest compute 2936 load 0.041017 is 13.8% of average load 0.297722 LDB: Average compute 0.010245 is 3.4% of average load 0.297722 LDB: TIME 66802.7 LOAD: AVG 0.297722 MAX 0.321232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66802.7 LOAD: AVG 0.297722 MAX 0.321232 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66802.7 LOAD: AVG 0.297722 MAX 0.313871 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66802.7 LDB: =============== DONE WITH MIGRATION ================ 66802.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48842000 183.602 -127.944 -196.983 -127.944 -109.205 93.0641 -196.983 93.0641 566.963 GPRESSURE: 48842000 140.803 -61.8809 -181.706 -215.921 -111.732 -96.2127 -124.982 214.815 567.2 PRESSAVG: 48842000 -1.87845 -51.9212 32.0768 -51.9212 32.385 10.1604 32.0768 10.1604 -22.1598 GPRESSAVG: 48842000 -3.33266 -51.4098 32.4626 -52.1604 31.0619 12.4963 30.2209 8.36774 -22.1934 TIMING: 48842000 CPU: 66801, 0.00847077/step Wall: 66801, 0.00847077/step, 2.72476 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48842000 1875.8534 10482.0437 6883.0493 89.7201 -68072.4661 -574.2737 0.0000 0.0000 21949.5591 -27366.5141 310.1803 -49316.0732 -27201.2659 310.3787 213.7866 198.7569 309995.6163 2.7823 1.8453 PRESSURE: 48842500 372.179 -105.295 124.726 -105.295 -54.3363 393.36 124.726 393.36 571.355 GPRESSURE: 48842500 363.294 -13.5766 67.5748 -220.456 122.454 321.721 46.281 275.955 439.243 PRESSAVG: 48842500 42.1628 20.6168 0.747968 20.6168 -31.0598 -6.79359 0.747968 -6.79359 22.2551 GPRESSAVG: 48842500 41.6242 19.4076 0.482578 21.8817 -32.573 -6.99128 1.62607 -5.36566 22.2042 TIMING: 48842500 CPU: 66805.2, 0.00838209/step Wall: 66805.2, 0.00838209/step, 2.69507 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48842500 1887.4011 10310.1271 6859.1725 78.8154 -68034.0754 -308.4870 0.0000 0.0000 21773.4358 -27433.6103 307.6914 -49207.0461 -27259.1754 310.5478 296.3993 308.3301 311783.8893 11.1193 10.4184 PRESSURE: 48843000 11.3239 -47.4323 187.588 -47.4323 -289.516 -318.349 187.588 -318.349 209.105 GPRESSURE: 48843000 -28.7194 -31.9741 203.977 -52.9835 -238.372 -172.476 125.153 -331.146 259.227 PRESSAVG: 48843000 49.9897 -79.4057 -19.216 -79.4057 -47.3266 67.2662 -19.216 67.2662 25.41 GPRESSAVG: 48843000 50.0434 -79.9355 -19.181 -80.9584 -50.0421 66.3404 -19.4686 69.3344 25.3334 TIMING: 48843000 CPU: 66809.4, 0.00842191/step Wall: 66809.4, 0.00842191/step, 2.70671 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48843000 1865.3066 10341.5916 6857.2592 83.0379 -67784.3562 -600.1646 0.0000 0.0000 21752.8827 -27484.4428 307.4010 -49237.3255 -27303.5721 308.3032 -23.0288 -2.6216 313162.2713 9.3577 8.4449 PRESSURE: 48843500 102.997 -351.116 96.8692 -351.116 75.4974 -209.855 96.8692 -209.855 551.346 GPRESSURE: 48843500 205.962 -128.446 63.0924 -532.566 114.442 -266.001 115.79 -121.258 558.72 PRESSAVG: 48843500 -11.8214 -7.82829 -19.2727 -7.82829 -11.8073 -38.0344 -19.2727 -38.0344 9.6708 GPRESSAVG: 48843500 -11.2804 -6.69263 -18.4232 -6.01937 -10.1853 -37.7026 -19.5522 -38.1445 11.5665 TIMING: 48843500 CPU: 66813.6, 0.00839984/step Wall: 66813.6, 0.00839984/step, 2.69845 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48843500 1848.0491 10321.5033 6868.2680 97.0597 -67872.4238 -539.9405 0.0000 0.0000 22052.7718 -27224.7125 311.6389 -49277.4843 -27049.2444 310.2621 243.2800 293.0412 312951.1200 -4.6526 -3.2997 LDB: ============= START OF LOAD BALANCING ============== 66815.8 LDB: ============== END OF LOAD BALANCING =============== 66815.8 LDB: =============== DONE WITH MIGRATION ================ 66815.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66816.2 LDB: Largest compute 754 load 0.041587 is 14.1% of average load 0.295065 LDB: Average compute 0.010156 is 3.4% of average load 0.295065 LDB: TIME 66816.2 LOAD: AVG 0.295065 MAX 0.319766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66816.2 LOAD: AVG 0.295065 MAX 0.319766 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66816.2 LOAD: AVG 0.295065 MAX 0.31101 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66816.2 LDB: =============== DONE WITH MIGRATION ================ 66816.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48844000 279.062 59.4191 -148.881 59.4191 358.623 -135.39 -148.881 -135.39 623.873 GPRESSURE: 48844000 102.328 25.7057 -39.6825 64.4517 454.743 135.236 -57.5233 -61.3971 702.77 PRESSAVG: 48844000 -29.735 -32.9081 54.8055 -32.9081 -34.4587 -12.2196 54.8055 -12.2196 -31.5067 GPRESSAVG: 48844000 -27.6628 -33.9854 55.7849 -33.6674 -35.2996 -14.5774 56.7426 -9.74387 -32.0725 TIMING: 48844000 CPU: 66817.8, 0.00845288/step Wall: 66817.8, 0.00845288/step, 2.71431 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48844000 1834.5648 10422.5745 6862.9794 73.8937 -67796.6322 -586.0414 0.0000 0.0000 21941.1007 -27247.5605 310.0608 -49188.6612 -27085.6423 309.8222 420.5193 419.9470 310835.3776 -31.9001 -31.6783 PRESSURE: 48844500 -435.803 -34.4451 -104.592 -34.4451 397.87 -162.01 -104.592 -162.01 298.591 GPRESSURE: 48844500 -561.658 100.237 -64.5167 -118.226 742.86 -22.6746 -78.1642 22.6349 41.0387 PRESSAVG: 48844500 -9.28253 17.6588 34.6239 17.6588 9.26635 18.7298 34.6239 18.7298 7.157 GPRESSAVG: 48844500 -9.04494 17.6206 33.679 19.0719 10.7079 18.6998 34.2388 18.4373 6.03822 TIMING: 48844500 CPU: 66822, 0.00839316/step Wall: 66822, 0.00839316/step, 2.69397 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48844500 1864.0997 10402.9392 6914.3136 90.2144 -68185.4533 -435.7302 0.0000 0.0000 22004.4649 -27345.1516 310.9562 -49349.6165 -27166.3350 310.3456 86.8860 74.0802 310353.6566 2.3803 2.5671 WRITING COORDINATES TO DCD FILE AT STEP 48845000 WRITING COORDINATES TO RESTART FILE AT STEP 48845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48845000 373.538 -11.3539 105.757 -11.3539 223.999 205.698 105.757 205.698 422.675 GPRESSURE: 48845000 484.224 -40.2588 174.515 75.6794 310.253 175.703 144.233 45.0478 259.512 PRESSAVG: 48845000 25.9786 18.1578 46.063 18.1578 -31.9313 36.161 46.063 36.161 -18.3886 GPRESSAVG: 48845000 25.5546 14.2765 46.2144 17.579 -32.8765 34.0122 45.8487 37.2161 -18.4473 TIMING: 48845000 CPU: 66826.2, 0.00841075/step Wall: 66826.2, 0.00841075/step, 2.69845 hours remaining, 3852.460938 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: 48845000 1847.9661 10427.9183 6794.7269 81.7328 -68044.4928 -559.6585 0.0000 0.0000 21996.3565 -27455.4507 310.8416 -49451.8072 -27287.2195 308.7752 340.0707 351.3297 311370.3983 -8.1138 -8.5898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48845000 LDB: ============= START OF LOAD BALANCING ============== 66829.3 LDB: ============== END OF LOAD BALANCING =============== 66829.3 LDB: =============== DONE WITH MIGRATION ================ 66829.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66829.6 LDB: Largest compute 2936 load 0.038540 is 13.0% of average load 0.296474 LDB: Average compute 0.010191 is 3.4% of average load 0.296474 LDB: TIME 66829.6 LOAD: AVG 0.296474 MAX 0.317737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66829.6 LOAD: AVG 0.296474 MAX 0.317737 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66829.6 LOAD: AVG 0.296474 MAX 0.312401 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66829.6 LDB: =============== DONE WITH MIGRATION ================ 66829.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48845500 -35.806 79.8437 469.923 79.8437 -90.7305 -110.759 469.923 -110.759 181.441 GPRESSURE: 48845500 -21.3072 177.08 282.481 57.0828 -30.8748 -100.86 492.666 100.358 190.988 PRESSAVG: 48845500 11.8988 0.153265 41.6275 0.153265 -55.1875 58.0497 41.6275 58.0497 31.2834 GPRESSAVG: 48845500 9.75719 2.4396 40.8842 0.391937 -55.6006 61.2329 38.2792 57.2064 31.5014 TIMING: 48845500 CPU: 66830.4, 0.00836915/step Wall: 66830.4, 0.00836915/step, 2.68394 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48845500 1814.1790 10410.9386 6895.9678 71.3629 -67920.4901 -576.4252 0.0000 0.0000 21893.3512 -27411.1157 309.3860 -49304.4669 -27245.5354 309.0126 18.3014 46.2686 310638.3457 -4.0018 -4.7807 PRESSURE: 48846000 -462.754 -59.3151 -144.479 -59.3151 -1.03033 295.435 -144.479 295.435 98.9713 GPRESSURE: 48846000 -328.933 -5.813 46.4727 114.058 176.221 398.521 -140.395 272.84 -99.6958 PRESSAVG: 48846000 6.29265 -2.65457 28.8287 -2.65457 -35.2026 71.7185 28.8287 71.7185 -14.7748 GPRESSAVG: 48846000 4.10497 -3.92992 29.955 -3.03482 -33.0197 71.385 29.3823 74.2788 -16.5597 TIMING: 48846000 CPU: 66834.6, 0.00839958/step Wall: 66834.6, 0.00839958/step, 2.69253 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48846000 1904.3619 10427.1701 6867.4060 73.4019 -67604.0499 -767.0659 0.0000 0.0000 21746.4134 -27352.3625 307.3095 -49098.7759 -27189.3537 309.6798 -121.6045 -84.1362 311504.4959 -14.5616 -15.1581 PRESSURE: 48846500 393.092 -35.6015 -38.4023 -35.6015 22.8413 291.803 -38.4023 291.803 -202.48 GPRESSURE: 48846500 284.759 46.3644 153.914 -6.32926 69.2599 279.517 90.7818 314.998 -167.454 PRESSAVG: 48846500 0.130197 -27.7055 6.53136 -27.7055 -10.4262 84.8241 6.53136 84.8241 1.63348 GPRESSAVG: 48846500 -1.38809 -27.3761 6.56557 -29.258 -10.3981 84.8097 5.49734 85.9658 4.84577 TIMING: 48846500 CPU: 66838.8, 0.00838719/step Wall: 66838.8, 0.00838719/step, 2.6874 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48846500 1870.2580 10365.9855 6901.5993 89.0903 -67918.3450 -550.6827 0.0000 0.0000 22045.3781 -27196.7164 311.5344 -49242.0946 -27028.0846 311.1369 71.1512 62.1883 311606.8451 -2.8875 -2.3135 LDB: ============= START OF LOAD BALANCING ============== 66842.7 LDB: ============== END OF LOAD BALANCING =============== 66842.7 LDB: =============== DONE WITH MIGRATION ================ 66842.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66843 LDB: Largest compute 754 load 0.038775 is 13.1% of average load 0.296585 LDB: Average compute 0.010215 is 3.4% of average load 0.296585 LDB: TIME 66843 LOAD: AVG 0.296585 MAX 0.324743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66843.1 LOAD: AVG 0.296585 MAX 0.324743 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66843.1 LOAD: AVG 0.296585 MAX 0.312803 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66843.1 LDB: =============== DONE WITH MIGRATION ================ 66843.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48847000 709.251 -219.427 -47.0762 -219.427 -985.328 216.896 -47.0762 216.896 136.666 GPRESSURE: 48847000 590.882 -249.151 -214.933 -143.382 -721.779 134.003 -267.478 292.804 27.6965 PRESSAVG: 48847000 13.7862 0.372482 8.82205 0.372482 -34.9875 51.492 8.82205 51.492 16.2388 GPRESSAVG: 48847000 14.5396 1.50813 7.57778 0.655632 -36.0357 50.4024 9.89799 50.3223 16.5109 TIMING: 48847000 CPU: 66843, 0.00844973/step Wall: 66843, 0.00844973/step, 2.70626 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48847000 1878.1962 10362.8919 6870.2500 85.7303 -67931.1495 -542.1133 0.0000 0.0000 22026.6520 -27249.5424 311.2697 -49276.1944 -27067.0229 309.7848 -46.4703 -34.3999 311102.7947 -1.6542 -1.6617 PRESSURE: 48847500 -205.916 128.499 -182.658 128.499 375.187 -90.1967 -182.658 -90.1967 483.683 GPRESSURE: 48847500 -109.814 41.8164 -224.335 27.1886 385.389 -215.959 -54.0988 -142.144 417.905 PRESSAVG: 48847500 3.75387 5.45391 82.7196 5.45391 -11.0265 75.9689 82.7196 75.9689 25.3625 GPRESSAVG: 48847500 4.48687 3.94707 82.3496 6.2042 -11.5844 77.1323 81.9381 77.5131 23.9266 TIMING: 48847500 CPU: 66847.2, 0.0083904/step Wall: 66847.2, 0.0083904/step, 2.68609 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48847500 1870.8440 10336.3852 6886.9996 86.8460 -67911.7135 -576.7798 0.0000 0.0000 21991.5699 -27315.8485 310.7740 -49307.4184 -27138.5587 310.9871 217.6512 231.1601 311248.7235 6.0300 5.6097 PRESSURE: 48848000 -232.859 190.587 8.62469 190.587 209.723 -94.7151 8.62469 -94.7151 -640.256 GPRESSURE: 48848000 -160.171 188.509 122.536 152.569 44.9032 -218.035 -127.935 -76.4279 -503.86 PRESSAVG: 48848000 -11.76 -21.6473 24.0346 -21.6473 -41.6363 54.8153 24.0346 54.8153 -10.6422 GPRESSAVG: 48848000 -12.3045 -22.6074 24.1458 -18.3633 -41.1385 54.9036 24.8281 51.2401 -11.4891 TIMING: 48848000 CPU: 66851.4, 0.00843274/step Wall: 66851.4, 0.00843274/step, 2.69848 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48848000 1873.8250 10438.6904 6863.2283 102.7771 -67775.0051 -736.9180 0.0000 0.0000 21874.2520 -27359.1504 309.1161 -49233.4023 -27188.9218 309.2475 -221.1308 -206.3761 311350.6574 -21.3462 -21.6441 LDB: ============= START OF LOAD BALANCING ============== 66856.2 LDB: ============== END OF LOAD BALANCING =============== 66856.2 LDB: =============== DONE WITH MIGRATION ================ 66856.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66856.5 LDB: Largest compute 2936 load 0.037511 is 12.6% of average load 0.296557 LDB: Average compute 0.010179 is 3.4% of average load 0.296557 LDB: TIME 66856.5 LOAD: AVG 0.296557 MAX 0.331117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66856.5 LOAD: AVG 0.296557 MAX 0.331117 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66856.5 LOAD: AVG 0.296557 MAX 0.312407 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66856.5 LDB: =============== DONE WITH MIGRATION ================ 66856.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48848500 149.207 8.69768 -245.366 8.69768 -321.843 16.1076 -245.366 16.1076 -6.22988 GPRESSURE: 48848500 235.972 -187.785 -478.298 -87.1169 -162.394 242.619 -171.868 -122.816 -296.708 PRESSAVG: 48848500 32.1236 -3.98519 -28.4036 -3.98519 -60.1375 -12.1907 -28.4036 -12.1907 9.19721 GPRESSAVG: 48848500 31.5253 -6.09282 -28.8214 -7.39186 -60.1995 -11.6653 -26.9056 -11.9533 8.17756 TIMING: 48848500 CPU: 66855.6, 0.00839296/step Wall: 66855.6, 0.00839296/step, 2.68458 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48848500 1842.7016 10355.2732 6854.0217 90.5192 -67879.6059 -560.4745 0.0000 0.0000 21900.8034 -27396.7613 309.4913 -49297.5647 -27223.4331 309.4283 -59.6222 -74.3767 310726.9719 -6.2722 -6.8322 PRESSURE: 48849000 -209.784 -58.9391 -157.141 -58.9391 -116.032 -384.429 -157.141 -384.429 327.082 GPRESSURE: 48849000 -224.565 15.8623 -218.517 -200.478 -52.5948 -346.715 13.2896 -256.951 288.628 PRESSAVG: 48849000 16.9027 -6.52526 11.4132 -6.52526 -22.9906 -33.3115 11.4132 -33.3115 -3.04489 GPRESSAVG: 48849000 16.3271 -7.28407 12.7668 -5.71325 -19.9751 -34.0608 12.4952 -32.3155 -4.89889 TIMING: 48849000 CPU: 66859.8, 0.00835228/step Wall: 66859.8, 0.00835228/step, 2.67041 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48849000 1863.8288 10268.2970 6812.5450 71.1521 -67760.2920 -704.9258 0.0000 0.0000 21992.0921 -27457.3029 310.7814 -49449.3949 -27284.8000 309.7411 0.4222 3.8229 311605.0073 -3.0443 -2.8490 PRESSURE: 48849500 255.644 -84.6312 570.493 -84.6312 -15.2981 283.061 570.493 283.061 423.205 GPRESSURE: 48849500 252.583 -1.78521 511.125 -41.5747 111.677 449.942 364.96 250.202 322.584 PRESSAVG: 48849500 -20.8268 -27.5845 1.36196 -27.5845 8.34175 40.6409 1.36196 40.6409 -41.9319 GPRESSAVG: 48849500 -19.9009 -25.7219 2.21165 -29.5564 7.41477 39.9686 3.40376 41.239 -40.9823 TIMING: 48849500 CPU: 66864, 0.00837041/step Wall: 66864, 0.00837041/step, 2.67504 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48849500 1892.7351 10319.7465 6811.3629 81.0680 -67896.7708 -446.5996 0.0000 0.0000 21938.5500 -27299.9079 310.0247 -49238.4579 -27134.0299 309.8025 221.1838 228.9479 310004.3580 -18.1390 -17.8228 LDB: ============= START OF LOAD BALANCING ============== 66869.6 LDB: ============== END OF LOAD BALANCING =============== 66869.6 LDB: =============== DONE WITH MIGRATION ================ 66869.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66869.9 LDB: Largest compute 754 load 0.042203 is 14.2% of average load 0.296808 LDB: Average compute 0.010206 is 3.4% of average load 0.296808 LDB: TIME 66869.9 LOAD: AVG 0.296808 MAX 0.319808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66869.9 LOAD: AVG 0.296808 MAX 0.319808 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66869.9 LOAD: AVG 0.296808 MAX 0.312089 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66869.9 LDB: =============== DONE WITH MIGRATION ================ 66869.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48850000 WRITING COORDINATES TO RESTART FILE AT STEP 48850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48850000 -317.743 260.066 203.431 260.066 -78.4114 79.0328 203.431 79.0328 688.789 GPRESSURE: 48850000 -244.677 133.172 228.705 -70.9295 -16.8206 118.007 155.395 110.18 665.777 PRESSAVG: 48850000 -40.0129 -29.1967 5.41446 -29.1967 22.6796 41.5308 5.41446 41.5308 35.8535 GPRESSAVG: 48850000 -40.1368 -31.4474 5.25398 -30.8714 22.8616 42.1342 6.2841 42.6582 35.5073 TIMING: 48850000 CPU: 66868.2, 0.0084587/step Wall: 66868.2, 0.0084587/step, 2.70208 hours remaining, 3852.460938 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: 48850000 1879.4882 10218.9786 6816.7995 81.4595 -67953.3711 -398.0392 0.0000 0.0000 21981.5639 -27373.1205 310.6326 -49354.6844 -27212.7449 309.5262 97.5448 134.7597 310635.0168 6.1734 6.0774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48850000 PRESSURE: 48850500 -574.777 174.75 153.296 174.75 -363.362 -95.3737 153.296 -95.3737 270.281 GPRESSURE: 48850500 -589.43 233.77 142.916 0.298511 -356.792 -109.698 165.464 -118.897 410.058 PRESSAVG: 48850500 114.141 -54.8391 -18.4358 -54.8391 19.0892 38.8823 -18.4358 38.8823 31.9211 GPRESSAVG: 48850500 112.917 -56.5509 -19.4761 -53.3769 19.2928 38.2751 -18.774 40.0344 31.3639 TIMING: 48850500 CPU: 66872.4, 0.00840852/step Wall: 66872.4, 0.00840852/step, 2.68489 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48850500 1889.1632 10341.1138 6840.8370 76.8534 -67769.1568 -496.7365 0.0000 0.0000 21878.3154 -27239.6105 309.1735 -49117.9259 -27070.6960 310.7727 -222.6192 -178.7214 311211.4081 55.0504 54.5244 PRESSURE: 48851000 -113.853 -204.413 52.1946 -204.413 479.576 86.7587 52.1946 86.7587 -67.8744 GPRESSURE: 48851000 -103.779 -82.1065 129.811 -249.629 375.575 118.774 26.0041 -59.0436 -3.36193 PRESSAVG: 48851000 59.8307 -0.165408 27.3775 -0.165408 -15.0464 -5.90359 27.3775 -5.90359 -9.47368 GPRESSAVG: 48851000 60.6126 -0.987537 25.411 -0.779332 -14.3174 -8.38471 27.4067 -3.70842 -9.46135 TIMING: 48851000 CPU: 66876.6, 0.0084058/step Wall: 66876.6, 0.0084058/step, 2.68285 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48851000 1864.5851 10232.3042 6818.8762 89.2985 -67714.6865 -655.7222 0.0000 0.0000 22050.6257 -27314.7190 311.6085 -49365.3447 -27137.4060 310.4095 99.2829 89.4781 310856.3606 11.7702 12.2780 PRESSURE: 48851500 -299.923 -185.479 -38.0063 -185.479 -268.196 -70.8566 -38.0063 -70.8566 165.452 GPRESSURE: 48851500 -403.466 -351.048 17.5325 -225.647 -190.439 126.415 36.6255 -131.198 204.686 PRESSAVG: 48851500 107.609 -51.6176 22.9422 -51.6176 -44.6415 11.5314 22.9422 11.5314 2.62207 GPRESSAVG: 48851500 106.383 -50.2849 23.0119 -52.11 -45.2893 13.7999 25.6972 11.1956 5.13543 TIMING: 48851500 CPU: 66880.8, 0.0083965/step Wall: 66880.8, 0.0083965/step, 2.67872 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48851500 1865.5210 10410.6214 6819.1936 83.7039 -67895.2783 -451.1228 0.0000 0.0000 21965.8516 -27201.5097 310.4105 -49167.3612 -27026.7268 310.3385 -134.2225 -129.7396 312664.2384 21.8632 22.0765 LDB: ============= START OF LOAD BALANCING ============== 66883 LDB: ============== END OF LOAD BALANCING =============== 66883 LDB: =============== DONE WITH MIGRATION ================ 66883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66883.4 LDB: Largest compute 754 load 0.039974 is 13.5% of average load 0.295324 LDB: Average compute 0.010157 is 3.4% of average load 0.295324 LDB: TIME 66883.4 LOAD: AVG 0.295324 MAX 0.315819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66883.4 LOAD: AVG 0.295324 MAX 0.315819 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66883.4 LOAD: AVG 0.295324 MAX 0.311374 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66883.4 LDB: =============== DONE WITH MIGRATION ================ 66883.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48852000 -90.9444 287.5 146.502 287.5 -297.639 165.345 146.502 165.345 -181.475 GPRESSURE: 48852000 -48.9398 248.11 228.233 209.945 -316.577 299.618 36.3454 -17.5448 -112.156 PRESSAVG: 48852000 20.3283 -112.363 -3.32159 -112.363 -49.483 -11.6104 -3.32159 -11.6104 6.60998 GPRESSAVG: 48852000 21.465 -112.669 -2.87514 -113.151 -48.6534 -12.7166 -7.8676 -15.0525 6.82486 TIMING: 48852000 CPU: 66885, 0.00842419/step Wall: 66885, 0.00842419/step, 2.68638 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48852000 1818.3997 10498.3704 6847.5478 77.7076 -67986.7069 -537.5989 0.0000 0.0000 21962.0160 -27320.2643 310.3563 -49282.2802 -27137.2054 309.9132 -190.0196 -159.2243 310942.7306 -7.5149 -6.7878 PRESSURE: 48852500 -113.402 -287.353 342.233 -287.353 226.675 -228.152 342.233 -228.152 335.574 GPRESSURE: 48852500 -126.638 5.67906 389.623 -353.817 357.361 2.88192 299.565 -168.588 335.657 PRESSAVG: 48852500 15.707 -1.5985 15.367 -1.5985 21.7162 20.2207 15.367 20.2207 -28.0926 GPRESSAVG: 48852500 15.5386 1.82122 15.0014 -1.16309 22.0773 19.2253 17.4647 20.8162 -29.0927 TIMING: 48852500 CPU: 66889.2, 0.00841651/step Wall: 66889.2, 0.00841651/step, 2.68276 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48852500 1916.8105 10362.8655 6795.0710 71.7491 -67946.8360 -612.6327 0.0000 0.0000 22000.5494 -27412.4232 310.9009 -49412.9726 -27234.0017 310.0539 149.6155 188.7934 310102.8181 3.1102 2.8411 PRESSURE: 48853000 112.402 -137.698 -11.4957 -137.698 849.15 197.926 -11.4957 197.926 482.461 GPRESSURE: 48853000 70.7678 -196.323 -31.2705 -69.9693 913.356 305.062 149.762 217.562 487.699 PRESSAVG: 48853000 -26.0099 -96.5068 -2.95187 -96.5068 31.9564 35.9048 -2.95187 35.9048 -9.54176 GPRESSAVG: 48853000 -25.3575 -96.7059 -3.49507 -96.6267 31.8541 36.2643 -3.20571 36.0735 -11.3719 TIMING: 48853000 CPU: 66893.4, 0.00842262/step Wall: 66893.4, 0.00842262/step, 2.68354 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48853000 1803.0080 10286.1366 6896.6167 84.9640 -67987.6449 -475.6870 0.0000 0.0000 21867.9703 -27524.6365 309.0273 -49392.6067 -27354.9722 310.0981 481.3377 490.6075 311144.6755 -1.1984 -1.6251 LDB: ============= START OF LOAD BALANCING ============== 66896.5 LDB: ============== END OF LOAD BALANCING =============== 66896.5 LDB: =============== DONE WITH MIGRATION ================ 66896.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66896.9 LDB: Largest compute 131 load 0.041238 is 13.9% of average load 0.296621 LDB: Average compute 0.010210 is 3.4% of average load 0.296621 LDB: TIME 66896.9 LOAD: AVG 0.296621 MAX 0.315856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66896.9 LOAD: AVG 0.296621 MAX 0.315856 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66896.9 LOAD: AVG 0.296621 MAX 0.312816 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66896.9 LDB: =============== DONE WITH MIGRATION ================ 66896.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48853500 29.0593 -190.996 -37.9545 -190.996 -0.325603 80.9261 -37.9545 80.9261 860.674 GPRESSURE: 48853500 122.682 -238.925 -25.2077 -119.006 -14.9551 167.91 -202.539 123.644 875.217 PRESSAVG: 48853500 9.66804 -67.615 13.0069 -67.615 -12.4678 90.7716 13.0069 90.7716 -29.495 GPRESSAVG: 48853500 8.36278 -68.4622 14.2441 -66.7517 -12.0938 91.7643 10.6393 88.5181 -29.0337 TIMING: 48853500 CPU: 66897.6, 0.00838545/step Wall: 66897.6, 0.00838545/step, 2.67053 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48853500 1866.7803 10294.0438 6870.6629 96.8314 -67848.0318 -463.6288 0.0000 0.0000 22075.8220 -27107.5202 311.9646 -49183.3422 -26930.5339 310.9637 296.4692 327.6478 311921.2839 -10.7649 -10.9216 PRESSURE: 48854000 205.818 -199.975 266.111 -199.975 -195.458 227.956 266.111 227.956 -73.0926 GPRESSURE: 48854000 179.244 -99.9453 114.297 -101.941 -98.8812 166.08 -77.1084 302.998 -83.9592 PRESSAVG: 48854000 57.3367 -69.9217 -60.9476 -69.9217 -12.1318 52.4357 -60.9476 52.4357 -5.46161 GPRESSAVG: 48854000 58.6674 -70.7217 -62.6894 -73.0349 -12.1827 54.0519 -58.5025 52.563 -3.49079 TIMING: 48854000 CPU: 66901.9, 0.00842755/step Wall: 66901.9, 0.00842755/step, 2.68277 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48854000 1904.9022 10402.9096 6808.8457 92.5958 -67734.3137 -630.0003 0.0000 0.0000 22116.5803 -27038.4806 312.5406 -49155.0608 -26862.5158 311.1528 -20.9110 -1.1990 310195.2665 13.2478 14.3313 PRESSURE: 48854500 -61.2037 -59.1932 160.603 -59.1932 -273.059 -420.797 160.603 -420.797 -120.751 GPRESSURE: 48854500 -8.27731 -82.7264 49.3052 -86.9008 -223.045 -361.744 92.2985 -298.739 -139.031 PRESSAVG: 48854500 0.266718 -29.8835 12.4 -29.8835 -60.1246 -17.2533 12.4 -17.2533 -20.0353 GPRESSAVG: 48854500 -1.19922 -29.8902 13.44 -29.9866 -59.5709 -17.8395 9.25052 -16.0265 -19.596 TIMING: 48854500 CPU: 66906, 0.00839086/step Wall: 66906, 0.00839086/step, 2.66992 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48854500 1855.2883 10470.8675 6824.1632 91.0897 -67447.9282 -868.0004 0.0000 0.0000 22089.4767 -26985.0431 312.1575 -49074.5199 -26806.7674 310.9875 -151.6713 -123.4512 310873.9520 -26.6310 -26.7887 LDB: ============= START OF LOAD BALANCING ============== 66909.9 LDB: ============== END OF LOAD BALANCING =============== 66909.9 LDB: =============== DONE WITH MIGRATION ================ 66909.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66910.3 LDB: Largest compute 754 load 0.040153 is 13.5% of average load 0.297551 LDB: Average compute 0.010215 is 3.4% of average load 0.297551 LDB: TIME 66910.3 LOAD: AVG 0.297551 MAX 0.329114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66910.3 LOAD: AVG 0.297551 MAX 0.329114 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66910.3 LOAD: AVG 0.297551 MAX 0.313771 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66910.3 LDB: =============== DONE WITH MIGRATION ================ 66910.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48855000 WRITING COORDINATES TO RESTART FILE AT STEP 48855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48855000 83.4152 -106.202 176.317 -106.202 460.377 115.137 176.317 115.137 941.811 GPRESSURE: 48855000 185.051 -68.9264 182.071 -175.571 463.563 145.081 352.954 171.316 889.003 PRESSAVG: 48855000 111.539 -22.6889 -5.1387 -22.6889 -32.7607 -32.3486 -5.1387 -32.3486 31.7277 GPRESSAVG: 48855000 112.476 -25.4161 -5.44651 -19.7961 -33.9857 -31.8024 -6.17399 -34.6151 33.1794 TIMING: 48855000 CPU: 66910.2, 0.00840442/step Wall: 66910.2, 0.00840442/step, 2.67307 hours remaining, 3852.460938 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: 48855000 1866.5572 10362.5477 6826.1510 83.0379 -67578.9446 -739.5591 0.0000 0.0000 22142.7940 -27037.4160 312.9110 -49180.2100 -26860.2431 311.5651 495.2013 512.5390 310362.0777 36.8354 37.2231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48855000 PRESSURE: 48855500 77.3411 -275.597 -64.2312 -275.597 206.636 -117.397 -64.2312 -117.397 -306.52 GPRESSURE: 48855500 62.4521 -414.06 -153.539 -214.611 233.411 -88.0747 54.5418 -270.972 -191.861 PRESSAVG: 48855500 48.4296 -41.209 -40.9361 -41.209 -11.2882 16.3257 -40.9361 16.3257 -9.78076 GPRESSAVG: 48855500 48.9407 -42.1093 -39.7361 -41.6602 -12.2678 16.9592 -37.5388 15.4676 -10.6075 TIMING: 48855500 CPU: 66914.4, 0.00832708/step Wall: 66914.4, 0.00832708/step, 2.64732 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48855500 1866.2591 10490.4355 6783.7046 80.9066 -67988.0051 -645.8683 0.0000 0.0000 22176.4374 -27236.1301 313.3864 -49412.5676 -27064.1675 311.1290 -7.5143 34.6675 309028.5128 9.1202 8.6885 PRESSURE: 48856000 -76.915 -231.564 153.609 -231.564 -188.533 -144.019 153.609 -144.019 -587.014 GPRESSURE: 48856000 -55.5641 -243.008 231.813 -283.057 -189.19 -160.394 183.939 -42.9289 -456.715 PRESSAVG: 48856000 -61.4482 -17.9148 -44.6577 -17.9148 57.4353 29.3084 -44.6577 29.3084 8.27993 GPRESSAVG: 48856000 -61.1201 -19.8121 -44.7522 -16.0704 56.7319 27.5982 -47.4132 29.955 8.75196 TIMING: 48856000 CPU: 66918.6, 0.00838824/step Wall: 66918.6, 0.00838824/step, 2.6656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48856000 1891.8656 10351.0268 6881.1353 84.2186 -67906.3472 -546.0651 0.0000 0.0000 21980.2083 -27263.9576 310.6134 -49244.1659 -27090.4699 310.7712 -284.1543 -233.8231 310450.8596 1.4223 1.4546 LDB: ============= START OF LOAD BALANCING ============== 66923.4 LDB: ============== END OF LOAD BALANCING =============== 66923.4 LDB: =============== DONE WITH MIGRATION ================ 66923.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66923.7 LDB: Largest compute 1114 load 0.037923 is 12.7% of average load 0.298010 LDB: Average compute 0.010237 is 3.4% of average load 0.298010 LDB: TIME 66923.7 LOAD: AVG 0.29801 MAX 0.322195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66923.7 LOAD: AVG 0.29801 MAX 0.322195 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66923.7 LOAD: AVG 0.29801 MAX 0.31395 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66923.7 LDB: =============== DONE WITH MIGRATION ================ 66923.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48856500 277.509 307.39 -327.854 307.39 81.9266 93.821 -327.854 93.821 127.274 GPRESSURE: 48856500 290.033 172.937 -221.936 376.146 139.528 97.7942 -258.365 86.2737 86.4348 PRESSAVG: 48856500 48.4104 -54.4313 28.9242 -54.4313 -32.2053 -24.054 28.9242 -24.054 11.6301 GPRESSAVG: 48856500 48.7208 -50.7126 29.249 -55.7745 -32.2619 -24.5811 28.3309 -24.2803 12.8027 TIMING: 48856500 CPU: 66922.8, 0.00840282/step Wall: 66922.8, 0.00840282/step, 2.66906 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48856500 1812.0064 10340.8375 6927.8640 78.4316 -67836.7907 -579.5038 0.0000 0.0000 22098.4695 -27158.6856 312.2846 -49257.1551 -26987.5334 310.7888 162.2366 171.9985 309267.5934 9.2784 9.7539 PRESSURE: 48857000 -69.2967 266.499 -122.689 266.499 188.942 393.706 -122.689 393.706 504.482 GPRESSURE: 48857000 43.2676 162.223 -78.157 161.134 267.321 298.546 -71.7889 201.899 346.084 PRESSAVG: 48857000 22.5071 -51.4133 0.348229 -51.4133 0.442572 -24.2686 0.348229 -24.2686 12.5158 GPRESSAVG: 48857000 21.2993 -52.6149 0.378387 -48.5366 1.82531 -24.3102 0.191298 -23.3257 12.363 TIMING: 48857000 CPU: 66927, 0.00834409/step Wall: 66927, 0.00834409/step, 2.64925 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48857000 1807.2794 10426.6041 6812.8037 83.1566 -67742.5506 -762.9937 0.0000 0.0000 21942.7356 -27432.9649 310.0839 -49375.7006 -27266.7726 310.6265 208.0425 218.8911 310031.0701 11.8218 11.8292 PRESSURE: 48857500 763.099 -270.285 81.6093 -270.285 -39.5008 -560.044 81.6093 -560.044 -148.457 GPRESSURE: 48857500 675.995 -290.481 181.418 -150.994 19.2836 -519.704 212.313 -472.257 -76.219 PRESSAVG: 48857500 -32.1274 74.9487 -41.7258 74.9487 21.5466 -69.9311 -41.7258 -69.9311 13.6951 GPRESSAVG: 48857500 -31.3276 76.7358 -41.8767 71.3173 20.8139 -69.1128 -38.7215 -71.6454 13.855 TIMING: 48857500 CPU: 66931.2, 0.00839199/step Wall: 66931.2, 0.00839199/step, 2.66329 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48857500 1891.4048 10373.2515 6844.2366 73.7589 -67828.0081 -607.5294 0.0000 0.0000 21824.2565 -27428.6292 308.4096 -49252.8857 -27258.4291 308.6959 191.7137 206.3532 310010.0778 1.0381 1.1138 LDB: ============= START OF LOAD BALANCING ============== 66936.7 LDB: ============== END OF LOAD BALANCING =============== 66936.7 LDB: =============== DONE WITH MIGRATION ================ 66936.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66937.1 LDB: Largest compute 128 load 0.038752 is 13.1% of average load 0.296737 LDB: Average compute 0.010233 is 3.4% of average load 0.296737 LDB: TIME 66937.1 LOAD: AVG 0.296737 MAX 0.319515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66937.1 LOAD: AVG 0.296737 MAX 0.319515 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66937.1 LOAD: AVG 0.296737 MAX 0.312897 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66937.1 LDB: =============== DONE WITH MIGRATION ================ 66937.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48858000 435.72 12.8831 -54.07 12.8831 -300.53 -168.936 -54.07 -168.936 1107.12 GPRESSURE: 48858000 401.433 -6.58898 -38.2794 58.9483 -65.8281 -93.5271 -38.6749 -179.943 970.9 PRESSAVG: 48858000 5.71376 -2.07285 30.1659 -2.07285 -7.48133 -26.3257 30.1659 -26.3257 11.6037 GPRESSAVG: 48858000 4.47275 -0.600098 29.4343 -3.65305 -7.69833 -25.9716 31.6107 -24.5483 11.3344 TIMING: 48858000 CPU: 66935.4, 0.00836248/step Wall: 66935.4, 0.00836248/step, 2.65277 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48858000 1855.3553 10275.3097 6822.5328 94.7359 -67791.2803 -666.8732 0.0000 0.0000 22080.1322 -27330.0876 312.0255 -49410.2198 -27142.6774 308.7595 414.1030 435.5016 310701.3464 3.2787 2.7029 PRESSURE: 48858500 -611.273 -103.81 217.359 -103.81 -562.039 379.1 217.359 379.1 -301.195 GPRESSURE: 48858500 -600.285 -101.12 266.772 71.8572 -455.543 442.423 179.91 135.062 -367.582 PRESSAVG: 48858500 -4.46671 58.1904 -53.9434 58.1904 13.2331 42.532 -53.9434 42.532 -14.9803 GPRESSAVG: 48858500 -5.7324 58.0185 -52.8863 58.5962 12.2488 41.222 -56.8224 44.0883 -14.1954 TIMING: 48858500 CPU: 66939.5, 0.00837327/step Wall: 66939.5, 0.00837327/step, 2.65503 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48858500 1882.8858 10391.9724 6813.2393 85.7626 -67699.6644 -736.4516 0.0000 0.0000 21928.5109 -27333.7451 309.8829 -49262.2559 -27162.7668 310.2478 -491.5024 -474.4701 310888.5593 -2.0713 -2.5597 PRESSURE: 48859000 -321.142 -320.741 401.966 -320.741 -656.621 40.5578 401.966 40.5578 -129.877 GPRESSURE: 48859000 -270.909 -404.632 340.46 -195.628 -514.204 70.2825 369.653 -141.221 -213.863 PRESSAVG: 48859000 77.3883 38.774 -18.2363 38.774 14.4323 26.1121 -18.2363 26.1121 -26.7088 GPRESSAVG: 48859000 78.0294 39.9122 -20.2221 39.6682 16.7118 26.5474 -17.0672 25.4842 -25.1521 TIMING: 48859000 CPU: 66943.7, 0.00836401/step Wall: 66943.7, 0.00836401/step, 2.65093 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48859000 1927.6972 10279.7452 6795.5594 88.1002 -67925.2637 -545.2282 0.0000 0.0000 22102.6180 -27276.7720 312.3433 -49379.3900 -27094.0833 310.6358 -369.2134 -332.9924 311139.1898 21.7039 23.1963 PRESSURE: 48859500 285.296 123.794 -168.388 123.794 575.239 320.944 -168.388 320.944 -46.5278 GPRESSURE: 48859500 336.4 123.534 -209.275 126.512 418.586 110.104 -394.155 427.078 135.737 PRESSAVG: 48859500 18.9328 -18.7874 17.8725 -18.7874 8.74557 7.75858 17.8725 7.75858 -23.8182 GPRESSAVG: 48859500 20.2518 -18.4296 16.9518 -19.0152 7.35969 6.09926 16.2022 7.50095 -23.274 TIMING: 48859500 CPU: 66947.9, 0.00842138/step Wall: 66947.9, 0.00842138/step, 2.66794 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48859500 1886.7284 10366.5830 6871.9423 81.2905 -67702.3542 -650.6598 0.0000 0.0000 21928.0941 -27218.3755 309.8770 -49146.4696 -27059.7622 309.7758 271.3358 296.9077 310494.7272 1.2867 1.4458 LDB: ============= START OF LOAD BALANCING ============== 66950.2 LDB: ============== END OF LOAD BALANCING =============== 66950.2 LDB: =============== DONE WITH MIGRATION ================ 66950.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66950.5 LDB: Largest compute 952 load 0.040680 is 13.7% of average load 0.297068 LDB: Average compute 0.010241 is 3.4% of average load 0.297068 LDB: TIME 66950.5 LOAD: AVG 0.297068 MAX 0.320445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66950.5 LOAD: AVG 0.297068 MAX 0.320445 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66950.5 LOAD: AVG 0.297068 MAX 0.313136 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66950.5 LDB: =============== DONE WITH MIGRATION ================ 66950.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48860000 WRITING COORDINATES TO RESTART FILE AT STEP 48860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48860000 21.8676 -329.632 -64.2392 -329.632 197.132 188.996 -64.2392 188.996 -690.261 GPRESSURE: 48860000 8.71355 -410.326 -162.115 -176.475 195.539 181.703 -77.4904 226.095 -586.855 PRESSAVG: 48860000 -39.6061 -13.2174 2.97191 -13.2174 34.8537 -32.9095 2.97191 -32.9095 -9.77984 GPRESSAVG: 48860000 -39.8667 -11.9818 1.6616 -13.4202 34.9455 -31.9671 4.32854 -32.755 -9.97896 TIMING: 48860000 CPU: 66952.2, 0.00843848/step Wall: 66952.2, 0.00843848/step, 2.67219 hours remaining, 3852.460938 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: 48860000 1868.2936 10467.5645 6864.6028 90.6812 -67544.2769 -791.3695 0.0000 0.0000 22018.1428 -27026.3615 311.1495 -49044.5043 -26853.9854 310.4589 -157.0872 -127.5340 310170.7553 -4.8441 -4.9667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48860000 PRESSURE: 48860500 154.136 -107.966 165.141 -107.966 607.644 -133.288 165.141 -133.288 -106.822 GPRESSURE: 48860500 241.875 -122.339 106.379 -21.6545 617.373 -127.78 102.959 -160.526 -205.734 PRESSAVG: 48860500 10.145 -33.0415 16.0879 -33.0415 48.4487 -99.0279 16.0879 -99.0279 -13.6096 GPRESSAVG: 48860500 11.1638 -31.251 16.2248 -31.4588 45.3935 -99.4718 14.7282 -98.5175 -12.8141 TIMING: 48860500 CPU: 66956.4, 0.00840855/step Wall: 66956.4, 0.00840855/step, 2.66154 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48860500 1857.3640 10315.6660 6835.2497 87.9930 -67640.1065 -672.2650 0.0000 0.0000 22013.4262 -27202.6728 311.0828 -49216.0990 -27035.2460 310.5261 218.3196 217.8380 310950.5348 14.9947 14.5811 PRESSURE: 48861000 -31.3558 83.3385 151.471 83.3385 -158.917 -131.487 151.471 -131.487 -246.856 GPRESSURE: 48861000 1.93897 111.62 272.063 -1.47346 -139.303 -255.931 -6.3516 -18.8963 -274.771 PRESSAVG: 48861000 -64.7527 -34.162 11.1859 -34.162 31.3528 -13.8812 11.1859 -13.8812 -13.9586 GPRESSAVG: 48861000 -63.1102 -34.4035 8.84351 -33.351 30.2042 -13.2951 13.5656 -14.6994 -14.6749 TIMING: 48861000 CPU: 66960.6, 0.00846068/step Wall: 66960.6, 0.00846068/step, 2.67687 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48861000 1827.9303 10480.6280 6884.2232 85.0289 -67679.9661 -659.1282 0.0000 0.0000 21930.5660 -27130.7179 309.9119 -49061.2839 -26959.6558 310.0286 -145.7097 -137.3782 312156.4126 -15.7862 -15.8603 LDB: ============= START OF LOAD BALANCING ============== 66963.7 LDB: ============== END OF LOAD BALANCING =============== 66963.7 LDB: =============== DONE WITH MIGRATION ================ 66963.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66964 LDB: Largest compute 2936 load 0.040816 is 13.7% of average load 0.297328 LDB: Average compute 0.010242 is 3.4% of average load 0.297328 LDB: TIME 66964 LOAD: AVG 0.297328 MAX 0.319446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66964 LOAD: AVG 0.297328 MAX 0.319446 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66964 LOAD: AVG 0.297328 MAX 0.313611 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66964 LDB: =============== DONE WITH MIGRATION ================ 66964 Info: useSync: 1 useProxySync: 0 PRESSURE: 48861500 186.91 108.486 156.965 108.486 -476.779 -146.774 156.965 -146.774 310.8 GPRESSURE: 48861500 82.1202 2.25103 251.447 145.306 -251.375 -131.347 269.789 -101.683 117.578 PRESSAVG: 48861500 -43.2722 8.57088 20.3747 8.57088 27.0502 2.74184 20.3747 2.74184 7.65891 GPRESSAVG: 48861500 -41.8663 7.39583 21.7569 8.24889 27.8904 2.62251 20.4674 2.93534 10.0153 TIMING: 48861500 CPU: 66964.8, 0.00840367/step Wall: 66964.8, 0.00840367/step, 2.65766 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48861500 1909.6665 10310.7059 6816.7172 84.6245 -67922.4491 -502.6492 0.0000 0.0000 21984.9406 -27318.4436 310.6803 -49303.3842 -27134.1747 311.0760 6.9768 -17.2256 311844.9666 -2.8544 -1.3202 PRESSURE: 48862000 -359.691 -76.7079 -35.7424 -76.7079 -104.833 156.534 -35.7424 156.534 192.062 GPRESSURE: 48862000 -252.921 -65.4242 -4.55871 -241.613 -69.8253 76.4487 -53.9951 56.8927 69.2962 PRESSAVG: 48862000 -95.71 6.79173 47.1279 6.79173 60.2836 -28.3699 47.1279 -28.3699 10.3025 GPRESSAVG: 48862000 -96.9466 7.86673 48.4209 6.02102 58.9754 -30.063 46.0287 -27.5618 12.101 TIMING: 48862000 CPU: 66969, 0.00838827/step Wall: 66969, 0.00838827/step, 2.65163 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48862000 1902.4402 10381.8537 6903.8551 80.1458 -67880.4759 -659.1224 0.0000 0.0000 22031.4469 -27239.8566 311.3375 -49271.3035 -27068.7275 310.0860 -90.8205 -84.4834 310417.5878 -8.3746 -8.6234 PRESSURE: 48862500 721.828 -179.332 -228.77 -179.332 -102.306 -324.743 -228.77 -324.743 -242.379 GPRESSURE: 48862500 600.892 -219.049 -185.903 -289.182 -7.92868 -150.966 -249.895 -409.367 -150.145 PRESSAVG: 48862500 -40.8264 58.1528 27.4004 58.1528 35.6449 -2.97599 27.4004 -2.97599 -27.2584 GPRESSAVG: 48862500 -42.3177 58.243 28.4907 61.4284 38.0166 -2.64594 26.5856 -3.90104 -26.4623 TIMING: 48862500 CPU: 66973.2, 0.00838889/step Wall: 66973.2, 0.00838889/step, 2.65066 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48862500 1844.3583 10266.6477 6893.9396 100.7656 -67564.9746 -733.2054 0.0000 0.0000 21898.0575 -27294.4115 309.4525 -49192.4689 -27127.2694 309.1349 125.7143 147.6063 310964.6086 -10.8133 -10.2545 LDB: ============= START OF LOAD BALANCING ============== 66977.1 LDB: ============== END OF LOAD BALANCING =============== 66977.1 LDB: =============== DONE WITH MIGRATION ================ 66977.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66977.4 LDB: Largest compute 2936 load 0.041988 is 14.2% of average load 0.296519 LDB: Average compute 0.010217 is 3.4% of average load 0.296519 LDB: TIME 66977.4 LOAD: AVG 0.296519 MAX 0.319466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66977.4 LOAD: AVG 0.296519 MAX 0.319466 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66977.4 LOAD: AVG 0.296519 MAX 0.312339 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66977.4 LDB: =============== DONE WITH MIGRATION ================ 66977.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48863000 -14.7193 2.67244 -645.029 2.67244 125.348 190.94 -645.029 190.94 -465.335 GPRESSURE: 48863000 -29.242 -207.624 -628.528 12.4689 263.234 217.879 -627.133 264.777 -482.852 PRESSAVG: 48863000 -74.7945 10.3855 -33.6503 10.3855 35.8476 3.89895 -33.6503 3.89895 -6.08149 GPRESSAVG: 48863000 -74.9729 11.1716 -34.7612 8.23459 34.6214 3.96628 -34.0579 6.17537 -5.5356 TIMING: 48863000 CPU: 66977.4, 0.00843677/step Wall: 66977.4, 0.00843677/step, 2.66461 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48863000 1807.3397 10293.3099 6882.8920 83.9925 -67704.1408 -668.4134 0.0000 0.0000 21912.8032 -27392.2169 309.6609 -49305.0201 -27230.2093 309.8491 -118.2357 -82.9535 311611.1464 -15.0095 -15.2957 PRESSURE: 48863500 -66.205 -246.885 -329.94 -246.885 -218.853 -242.542 -329.94 -242.542 36.0235 GPRESSURE: 48863500 40.4856 -374.749 -244.715 -197.872 -170.286 -133.352 -247.408 -331.065 -24.4435 PRESSAVG: 48863500 -9.28615 -6.10109 10.6198 -6.10109 18.9216 13.0134 10.6198 13.0134 11.6865 GPRESSAVG: 48863500 -7.91791 -4.89265 11.3891 -5.88714 16.7144 13.4357 10.7393 11.1072 11.3961 TIMING: 48863500 CPU: 66981.6, 0.00844197/step Wall: 66981.6, 0.00844197/step, 2.66508 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48863500 1862.3763 10294.0691 6896.9438 75.9748 -67846.7113 -558.6014 0.0000 0.0000 22006.7186 -27269.2302 310.9881 -49275.9488 -27098.3794 309.2039 -83.0115 -51.4145 311205.8952 7.1073 6.7309 PRESSURE: 48864000 -2.59452 -119.125 92.3664 -119.125 -195.44 -6.79854 92.3664 -6.79854 -45.6006 GPRESSURE: 48864000 -95.8534 -269.208 39.7317 -15.1944 -65.8904 33.4906 172.84 -214.712 -42.3905 PRESSAVG: 48864000 50.8505 -78.4205 -24.8193 -78.4205 13.2416 -29.5492 -24.8193 -29.5492 8.56063 GPRESSAVG: 48864000 50.523 -76.6814 -22.9535 -78.826 13.2291 -28.7111 -25.2235 -30.04 6.95545 TIMING: 48864000 CPU: 66985.8, 0.0083875/step Wall: 66985.8, 0.0083875/step, 2.64672 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48864000 1838.7313 10441.2738 6881.7847 78.1258 -67944.2605 -575.1369 0.0000 0.0000 21921.5542 -27357.9275 309.7846 -49279.4817 -27178.3925 309.6965 -81.2116 -68.0448 309875.6698 24.2176 23.5692 LDB: ============= START OF LOAD BALANCING ============== 66990.5 LDB: ============== END OF LOAD BALANCING =============== 66990.5 LDB: =============== DONE WITH MIGRATION ================ 66990.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66990.9 LDB: Largest compute 2936 load 0.042174 is 14.2% of average load 0.297365 LDB: Average compute 0.010229 is 3.4% of average load 0.297365 LDB: TIME 66990.9 LOAD: AVG 0.297365 MAX 0.321415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 66990.9 LOAD: AVG 0.297365 MAX 0.321415 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 66990.9 LOAD: AVG 0.297365 MAX 0.313653 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 66990.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66990.9 PRESSURE: 48864500 -355.577 313.607 69.9211 313.607 -5.09892 -251.201 69.9211 -251.201 -102.664 GPRESSURE: 48864500 -232.338 232.144 170.473 353.996 -95.7253 -420.05 -57.5795 -269.48 -132.636 PRESSAVG: 48864500 -27.8619 -12.141 41.5217 -12.141 -17.2993 -50.4962 41.5217 -50.4962 -2.80242 GPRESSAVG: 48864500 -27.6315 -12.0072 41.8482 -12.5527 -15.1582 -51.7179 41.6261 -47.2201 -3.3017 TIMING: 48864500 CPU: 66990, 0.00836558/step Wall: 66990, 0.00836557/step, 2.63864 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48864500 1872.4481 10341.6223 6838.8345 85.6722 -67417.7967 -768.8854 0.0000 0.0000 21954.8219 -27093.2831 310.2547 -49048.1050 -26907.9980 310.6835 -154.4466 -153.5666 311544.0886 -15.9879 -15.3638 WRITING COORDINATES TO DCD FILE AT STEP 48865000 WRITING COORDINATES TO RESTART FILE AT STEP 48865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48865000 -13.7063 -382.237 384.082 -382.237 -361.167 339.526 384.082 339.526 -502.621 GPRESSURE: 48865000 -157.445 -359.236 298.518 -428.428 -330.473 146.5 495.063 291.024 -299.808 PRESSAVG: 48865000 31.879 2.03449 -0.799793 2.03449 -8.4605 7.57998 -0.799793 7.57998 -9.88391 GPRESSAVG: 48865000 31.3842 3.45192 -1.57413 2.09415 -7.02525 8.11082 -0.169467 5.49198 -11.1812 TIMING: 48865000 CPU: 66994.2, 0.00841951/step Wall: 66994.2, 0.00841951/step, 2.65448 hours remaining, 3852.460938 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: 48865000 1853.7479 10324.8630 6914.8182 91.6904 -67466.0375 -865.9702 0.0000 0.0000 21969.3262 -27177.5622 310.4596 -49146.8884 -27001.9182 310.9383 -292.4982 -262.5755 310471.6785 4.5115 4.3926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48865000 PRESSURE: 48865500 2.27789 63.5487 -371.912 63.5487 -327.118 342.979 -371.912 342.979 705.106 GPRESSURE: 48865500 183.266 80.045 -274.943 147.696 -399.767 515.709 -416.709 219.368 694.324 PRESSAVG: 48865500 39.5565 -44.2717 71.0825 -44.2717 -35.7858 10.5529 71.0825 10.5529 1.10654 GPRESSAVG: 48865500 39.4731 -43.4863 71.9366 -42.7865 -35.7541 11.7274 71.1736 10.2348 3.50651 TIMING: 48865500 CPU: 66998.4, 0.00839563/step Wall: 66998.4, 0.00839563/step, 2.64579 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48865500 1840.0578 10321.8751 6936.8781 90.9858 -67731.2952 -600.8716 0.0000 0.0000 22014.6670 -27127.7031 311.1004 -49142.3700 -26954.1137 309.4564 126.7555 159.2744 309976.5477 1.6258 2.4085 LDB: ============= START OF LOAD BALANCING ============== 67004 LDB: ============== END OF LOAD BALANCING =============== 67004 LDB: =============== DONE WITH MIGRATION ================ 67004 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67004.3 LDB: Largest compute 128 load 0.038481 is 12.9% of average load 0.298057 LDB: Average compute 0.010244 is 3.4% of average load 0.298057 LDB: TIME 67004.3 LOAD: AVG 0.298057 MAX 0.321786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67004.3 LOAD: AVG 0.298057 MAX 0.321786 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67004.3 LOAD: AVG 0.298057 MAX 0.314297 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67004.3 LDB: =============== DONE WITH MIGRATION ================ 67004.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48866000 -333.489 -107.886 113.84 -107.886 -590.015 138.607 113.84 138.607 231.464 GPRESSURE: 48866000 -272.981 -145.66 -0.485271 -63.0808 -534.749 55.8219 78.236 211.397 165.372 PRESSAVG: 48866000 43.9153 -21.5068 39.3297 -21.5068 -36.4172 45.5859 39.3297 45.5859 -13.4 GPRESSAVG: 48866000 44.326 -21.8474 39.0067 -20.8208 -34.2973 46.0689 41.3303 45.5345 -14.8004 TIMING: 48866000 CPU: 67002.6, 0.00844181/step Wall: 67002.6, 0.00844181/step, 2.65917 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48866000 1907.0118 10452.1130 6883.2053 82.9608 -67714.4552 -735.8978 0.0000 0.0000 21992.7595 -27132.3025 310.7908 -49125.0621 -26962.6982 311.0472 -230.6798 -214.1194 310371.5768 -1.9673 -1.5906 PRESSURE: 48866500 -744.063 -56.2645 310.302 -56.2645 209.991 146.37 310.302 146.37 -660.489 GPRESSURE: 48866500 -742.509 -34.3603 472.1 30.3889 143.829 168.967 285.814 92.2959 -531.002 PRESSAVG: 48866500 20.5246 19.9213 11.9643 19.9213 17.0867 14.3297 11.9643 14.3297 26.5912 GPRESSAVG: 48866500 21.0033 18.4265 13.0929 19.6981 16.7308 14.0903 9.7171 13.7577 27.5086 TIMING: 48866500 CPU: 67006.8, 0.00843937/step Wall: 67006.8, 0.00843937/step, 2.65723 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48866500 1902.7568 10233.8000 6821.1243 89.0320 -67791.7959 -783.0107 0.0000 0.0000 21936.6597 -27591.4337 309.9980 -49528.0934 -27423.3701 309.8297 -398.1872 -376.5609 309893.7832 21.4008 21.7475 PRESSURE: 48867000 -609.756 447.378 209.275 447.378 -665.592 -49.0605 209.275 -49.0605 -34.9355 GPRESSURE: 48867000 -550.494 455.915 223.348 297.433 -602.526 139.318 195.156 -73.15 -96.8547 PRESSAVG: 48867000 -4.87378 -9.24298 27.8643 -9.24298 -26.2341 -40.2651 27.8643 -40.2651 22.223 GPRESSAVG: 48867000 -6.8046 -10.5693 26.5567 -10.1661 -28.5822 -40.9802 28.3649 -39.7355 23.3342 TIMING: 48867000 CPU: 67011, 0.00838642/step Wall: 67011, 0.00838642/step, 2.63939 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48867000 1841.0036 10359.7628 6903.0430 77.1455 -67916.3001 -723.0958 0.0000 0.0000 22120.3302 -27338.1107 312.5936 -49458.4409 -27167.1561 309.3376 -436.7611 -416.6248 310767.8752 -2.9616 -4.0175 PRESSURE: 48867500 -64.5591 35.9001 190.931 35.9001 -282.692 -52.6577 190.931 -52.6577 -424.737 GPRESSURE: 48867500 -161.557 -63.1838 65.5481 -1.50999 -217.244 -157.217 230.786 39.3046 -315.036 PRESSAVG: 48867500 49.7007 11.1198 82.4766 11.1198 -31.5483 24.6957 82.4766 24.6957 19.318 GPRESSAVG: 48867500 48.6244 11.0102 81.5354 10.7765 -32.7783 24.368 82.1797 22.5027 18.813 TIMING: 48867500 CPU: 67015.2, 0.00839884/step Wall: 67015.2, 0.00839884/step, 2.64214 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48867500 1828.8765 10362.2305 6845.2329 89.3698 -67382.2911 -795.1560 0.0000 0.0000 22057.4554 -26994.2820 311.7050 -49051.7374 -26818.7508 310.1747 -257.3296 -231.2787 310395.5593 12.4901 11.5531 LDB: ============= START OF LOAD BALANCING ============== 67017.5 LDB: ============== END OF LOAD BALANCING =============== 67017.5 LDB: =============== DONE WITH MIGRATION ================ 67017.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67017.8 LDB: Largest compute 3186 load 0.039343 is 13.3% of average load 0.296823 LDB: Average compute 0.010233 is 3.4% of average load 0.296823 LDB: TIME 67017.8 LOAD: AVG 0.296823 MAX 0.315279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67017.8 LOAD: AVG 0.296823 MAX 0.315279 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67017.8 LOAD: AVG 0.296823 MAX 0.312784 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67017.8 LDB: =============== DONE WITH MIGRATION ================ 67017.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48868000 -188.574 128.744 304.464 128.744 130.85 305.292 304.464 305.292 141.66 GPRESSURE: 48868000 -220.024 14.874 217.339 80.5581 300.13 242.321 456.14 249.339 149.416 PRESSAVG: 48868000 -27.5004 10.6264 60.2181 10.6264 -47.7187 0.731342 60.2181 0.731342 -14.5803 GPRESSAVG: 48868000 -27.4742 10.7325 60.9572 10.3481 -47.0492 2.60935 59.9368 0.753982 -14.3689 TIMING: 48868000 CPU: 67019.5, 0.00845146/step Wall: 67019.5, 0.00845146/step, 2.65752 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48868000 1872.1467 10302.9480 6779.7038 66.2730 -67777.4313 -615.1028 0.0000 0.0000 22108.1865 -27263.2760 312.4219 -49371.4625 -27098.4421 310.2333 27.9787 76.5073 312168.7811 -29.9332 -29.6308 PRESSURE: 48868500 -2.27649 269.6 231.141 269.6 -455.498 153.366 231.141 153.366 324.97 GPRESSURE: 48868500 -164.582 180.392 120.575 411.688 -308.308 173.685 121.948 178.077 360.944 PRESSAVG: 48868500 -16.7185 -0.461377 63.6963 -0.461377 23.278 -42.4896 63.6963 -42.4896 -22.579 GPRESSAVG: 48868500 -16.137 0.0199166 64.927 0.405564 25.1008 -42.0533 64.2473 -42.6541 -23.0627 TIMING: 48868500 CPU: 67023.7, 0.00841156/step Wall: 67023.7, 0.00841156/step, 2.6438 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48868500 1854.5754 10364.4382 6836.1835 68.9785 -67777.0915 -547.9107 0.0000 0.0000 21981.6769 -27219.1498 310.6342 -49200.8267 -27038.4680 309.7552 -44.2681 -37.3154 312252.7323 -5.3398 -4.6997 PRESSURE: 48869000 -172.533 -179.809 -148.751 -179.809 -286.326 441.561 -148.751 441.561 -716.24 GPRESSURE: 48869000 -181.604 -235.113 -38.3673 -208.98 -297.157 384.399 -35.1154 483.232 -690.015 PRESSAVG: 48869000 -10.76 68.6395 31.9631 68.6395 -40.7703 -22.4227 31.9631 -22.4227 -2.61282 GPRESSAVG: 48869000 -10.4733 66.6841 31.2455 68.2118 -43.2059 -22.9985 30.1436 -21.7994 -2.94996 TIMING: 48869000 CPU: 67027.9, 0.0083941/step Wall: 67027.9, 0.0083941/step, 2.63715 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48869000 1891.7937 10355.9503 6841.0922 83.5348 -67739.4786 -535.0953 0.0000 0.0000 21934.1999 -27168.0030 309.9633 -49102.2029 -27000.9461 310.6128 -391.6995 -389.5919 311656.2045 -18.0477 -18.8764 LDB: ============= START OF LOAD BALANCING ============== 67030.9 LDB: ============== END OF LOAD BALANCING =============== 67030.9 LDB: =============== DONE WITH MIGRATION ================ 67030.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67031.3 LDB: Largest compute 2936 load 0.041785 is 14.1% of average load 0.296944 LDB: Average compute 0.010207 is 3.4% of average load 0.296944 LDB: TIME 67031.3 LOAD: AVG 0.296944 MAX 0.324801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67031.3 LOAD: AVG 0.296944 MAX 0.324801 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67031.3 LOAD: AVG 0.296944 MAX 0.313077 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67031.3 LDB: =============== DONE WITH MIGRATION ================ 67031.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48869500 253.029 -164.103 -43.7058 -164.103 255.492 388.262 -43.7058 388.262 86.1375 GPRESSURE: 48869500 243.897 -310.094 -133.478 -366.326 285.511 163.212 36.5097 133.496 95.9041 PRESSAVG: 48869500 56.44 24.5819 9.47061 24.5819 -43.0525 23.5467 9.47061 23.5467 -6.08075 GPRESSAVG: 48869500 54.9509 25.289 9.11273 23.4776 -42.5305 24.9573 10.316 23.5597 -7.06488 TIMING: 48869500 CPU: 67032.1, 0.00842514/step Wall: 67032.1, 0.00842514/step, 2.64573 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48869500 1833.1015 10381.4205 6847.7370 72.3829 -67958.7960 -521.2113 0.0000 0.0000 21871.9790 -27473.3863 309.0840 -49345.3653 -27304.8191 309.5285 198.2197 208.4375 310776.3678 2.4356 1.7852 WRITING COORDINATES TO DCD FILE AT STEP 48870000 WRITING COORDINATES TO RESTART FILE AT STEP 48870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48870000 -643.106 -143.657 -45.3023 -143.657 -195.017 -123.307 -45.3023 -123.307 -402.247 GPRESSURE: 48870000 -565.992 81.3711 145.747 118.363 -199.443 -109.954 -15.3737 -173.174 -415.962 PRESSAVG: 48870000 72.9942 -4.44732 52.5306 -4.44732 -54.877 -46.0597 52.5306 -46.0597 -3.84778 GPRESSAVG: 48870000 73.3279 -5.49669 52.8673 -4.15541 -54.2352 -45.5255 51.2073 -43.7925 -5.08497 TIMING: 48870000 CPU: 67036.3, 0.00845995/step Wall: 67036.3, 0.00845995/step, 2.65548 hours remaining, 3852.460938 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: 48870000 1839.4563 10239.9026 6807.5715 87.4660 -67704.5240 -766.0978 0.0000 0.0000 22096.8547 -27399.3707 312.2618 -49496.2254 -27223.2945 309.3010 -413.4567 -393.7988 311738.5411 4.7565 4.6693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48870000 PRESSURE: 48870500 -230.584 119.25 290.226 119.25 -55.7314 309.697 290.226 309.697 -287.553 GPRESSURE: 48870500 -148.843 142.996 222.569 11.3243 63.353 360.96 226.562 128.812 -397.339 PRESSAVG: 48870500 24.3669 -48.6803 2.87866 -48.6803 -48.3168 14.7854 2.87866 14.7854 6.64567 GPRESSAVG: 48870500 24.16 -49.302 2.62466 -48.0319 -48.5606 14.5613 3.63766 14.1677 5.34461 TIMING: 48870500 CPU: 67040.5, 0.00839338/step Wall: 67040.5, 0.00839337/step, 2.63342 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48870500 1830.3990 10383.7501 6859.2122 90.2881 -67462.2756 -768.7429 0.0000 0.0000 22010.2832 -27057.0860 311.0384 -49067.3692 -26889.7875 310.2282 -191.2896 -160.9432 311725.4608 -5.7681 -6.3520 LDB: ============= START OF LOAD BALANCING ============== 67044.4 LDB: ============== END OF LOAD BALANCING =============== 67044.4 LDB: =============== DONE WITH MIGRATION ================ 67044.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67044.8 LDB: Largest compute 2936 load 0.040732 is 13.8% of average load 0.295775 LDB: Average compute 0.010186 is 3.4% of average load 0.295775 LDB: TIME 67044.8 LOAD: AVG 0.295775 MAX 0.317501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67044.8 LOAD: AVG 0.295775 MAX 0.317501 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67044.8 LOAD: AVG 0.295775 MAX 0.311776 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67044.8 LDB: =============== DONE WITH MIGRATION ================ 67044.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48871000 206.133 116.893 67.4886 116.893 70.7338 -65.6056 67.4886 -65.6056 116.562 GPRESSURE: 48871000 277.752 -124.247 -46.6924 132.991 25.687 -116.415 -101.336 113.877 123.248 PRESSAVG: 48871000 -5.17321 -29.2244 -16.3069 -29.2244 -19.4256 34.7089 -16.3069 34.7089 -3.17282 GPRESSAVG: 48871000 -4.68989 -28.4579 -16.9636 -27.6804 -21.2471 34.417 -16.6487 37.7616 -2.16308 TIMING: 48871000 CPU: 67044.7, 0.00841842/step Wall: 67044.7, 0.00841843/step, 2.64011 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48871000 1894.1915 10327.4989 6847.4520 80.7224 -67197.8935 -765.4039 0.0000 0.0000 22029.7370 -26783.6956 311.3133 -48813.4326 -26610.1145 312.5384 131.1429 142.2290 312635.3943 -9.2572 -9.3667 PRESSURE: 48871500 -158.405 -156.243 155.378 -156.243 -253.391 13.7502 155.378 13.7502 546.981 GPRESSURE: 48871500 -140.049 -135.017 25.4037 99.0155 -110.567 56.887 370.243 26.7693 496.909 PRESSAVG: 48871500 18.3578 -13.5197 -38.2222 -13.5197 -30.2783 -17.7491 -38.2222 -17.7491 0.60242 GPRESSAVG: 48871500 17.1047 -12.7467 -36.2432 -14.1772 -29.3144 -15.4911 -38.338 -20.153 -2.32853 TIMING: 48871500 CPU: 67048.9, 0.00841716/step Wall: 67048.9, 0.00841716/step, 2.63855 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48871500 1869.6569 10272.1631 6836.5369 85.8203 -67418.0064 -640.5210 0.0000 0.0000 21982.3826 -27011.9676 310.6441 -48994.3502 -26835.5136 311.3540 45.0617 82.0977 312229.8693 -3.7727 -4.8461 PRESSURE: 48872000 469.75 175.998 189.643 175.998 -85.8748 67.319 189.643 67.319 19.8283 GPRESSURE: 48872000 392.968 313.576 59.8099 -73.012 50.5942 208.034 108.991 -62.6071 7.60982 PRESSAVG: 48872000 -22.4884 62.81 1.91113 62.81 22.7597 21.5967 1.91113 21.5967 -16.2315 GPRESSAVG: 48872000 -23.5051 63.1567 2.82015 61.8269 21.9557 21.3228 3.36422 22.3619 -16.7364 TIMING: 48872000 CPU: 67053.1, 0.00843858/step Wall: 67053.1, 0.00843857/step, 2.64409 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48872000 1819.9003 10176.1325 6884.4780 77.7947 -67762.8828 -432.2725 0.0000 0.0000 21914.4769 -27322.3729 309.6845 -49236.8498 -27138.1928 310.4712 134.5680 150.3907 312915.6372 -5.3200 -6.0953 LDB: ============= START OF LOAD BALANCING ============== 67057.9 LDB: ============== END OF LOAD BALANCING =============== 67057.9 LDB: =============== DONE WITH MIGRATION ================ 67057.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67058.2 LDB: Largest compute 2936 load 0.041395 is 14.0% of average load 0.296233 LDB: Average compute 0.010185 is 3.4% of average load 0.296233 LDB: TIME 67058.2 LOAD: AVG 0.296233 MAX 0.318114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67058.2 LOAD: AVG 0.296233 MAX 0.318114 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67058.2 LOAD: AVG 0.296233 MAX 0.3122 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67058.2 LDB: =============== DONE WITH MIGRATION ================ 67058.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48872500 136.149 156.144 -168.736 156.144 76.2882 -15.9541 -168.736 -15.9541 -314.691 GPRESSURE: 48872500 65.2436 88.6652 87.0804 60.3875 137.305 20.8662 -138.543 -84.2462 -249.522 PRESSAVG: 48872500 37.8365 68.8731 38.1958 68.8731 -27.7025 39.3685 38.1958 39.3685 -2.84835 GPRESSAVG: 48872500 36.6073 67.0873 40.761 67.1526 -27.6412 39.4245 35.504 36.7131 -3.8101 TIMING: 48872500 CPU: 67057.3, 0.00839457/step Wall: 67057.3, 0.00839457/step, 2.62913 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48872500 1876.5806 10287.1928 6839.8700 84.2495 -67838.4749 -449.8698 0.0000 0.0000 21852.6649 -27347.7870 308.8110 -49200.4518 -27174.9427 309.5403 -34.0845 -15.6576 313030.3662 2.4286 1.7187 PRESSURE: 48873000 375.418 309.587 -595.934 309.587 392.764 -230.8 -595.934 -230.8 -456.831 GPRESSURE: 48873000 298.671 276.528 -525.494 355.314 333.804 -91.2992 -634.349 -207.6 -313.684 PRESSAVG: 48873000 -7.46174 -19.6901 89.0596 -19.6901 17.0014 19.5227 89.0596 19.5227 18.7485 GPRESSAVG: 48873000 -7.50813 -20.1259 89.7794 -17.0316 15.8905 22.378 90.9524 19.1416 17.098 TIMING: 48873000 CPU: 67061.6, 0.00842484/step Wall: 67061.6, 0.00842484/step, 2.63744 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48873000 1835.7504 10357.4923 6877.7187 76.7744 -67902.1598 -666.8320 0.0000 0.0000 21825.7986 -27595.4574 308.4314 -49421.2560 -27428.6472 308.5118 103.7838 106.2636 310520.4936 9.4294 8.4935 PRESSURE: 48873500 -297.777 -82.5344 -263.812 -82.5344 -537.071 -260.849 -263.812 -260.849 -74.3347 GPRESSURE: 48873500 -394.097 -23.9389 -278.643 59.0815 -418.868 -239.591 -284.778 -72.1335 -31.4617 PRESSAVG: 48873500 54.49 -61.3945 -46.7099 -61.3945 11.8734 60.9227 -46.7099 60.9227 -24.9289 GPRESSAVG: 48873500 52.6577 -59.6266 -46.6181 -59.8436 13.2086 60.4102 -47.2413 62.0459 -23.8293 TIMING: 48873500 CPU: 67065.8, 0.0085811/step Wall: 67065.8, 0.0085811/step, 2.68517 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48873500 1867.6361 10201.9418 6843.0306 95.2089 -67951.6199 -588.6107 0.0000 0.0000 22029.9474 -27502.4658 311.3163 -49532.4132 -27329.2432 309.2322 -303.0609 -281.4753 310775.0202 13.8115 14.0123 LDB: ============= START OF LOAD BALANCING ============== 67071.5 LDB: ============== END OF LOAD BALANCING =============== 67071.5 LDB: =============== DONE WITH MIGRATION ================ 67071.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67071.8 LDB: Largest compute 2936 load 0.039599 is 13.4% of average load 0.296480 LDB: Average compute 0.010203 is 3.4% of average load 0.296480 LDB: TIME 67071.8 LOAD: AVG 0.29648 MAX 0.328667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67071.8 LOAD: AVG 0.29648 MAX 0.328667 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67071.8 LOAD: AVG 0.29648 MAX 0.312662 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67071.8 LDB: =============== DONE WITH MIGRATION ================ 67071.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48874000 25.0001 176.901 8.36954 176.901 -535.832 -345.822 8.36954 -345.822 309.591 GPRESSURE: 48874000 26.8666 -21.5713 -99.2401 115.108 -313.945 -280.051 316.037 -284.704 100.742 PRESSAVG: 48874000 2.27004 81.1384 5.54313 81.1384 -37.5118 9.80359 5.54313 9.80359 7.72386 GPRESSAVG: 48874000 1.03976 81.4052 6.8146 80.3508 -37.5974 9.46527 5.3137 11.036 6.92268 TIMING: 48874000 CPU: 67070.1, 0.00848595/step Wall: 67070.1, 0.00848595/step, 2.65422 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48874000 1837.7725 10347.3441 6871.3104 72.8036 -67948.5269 -611.8682 0.0000 0.0000 21854.2010 -27576.9636 308.8327 -49431.1645 -27411.5142 309.4367 -67.0804 -62.1122 310642.6541 -9.1726 -9.8783 PRESSURE: 48874500 -14.2483 158.515 30.3032 158.515 -665.049 -131.657 30.3032 -131.657 -546.242 GPRESSURE: 48874500 -60.1753 114.3 29.0003 59.7268 -435.241 -63.0287 186.803 74.1003 -597.053 PRESSAVG: 48874500 19.7319 23.0049 -2.63386 23.0049 -5.65715 -17.4382 -2.63386 -17.4382 -1.45741 GPRESSAVG: 48874500 21.843 23.202 -0.977607 22.0481 -4.65266 -17.1235 -0.39953 -17.2648 -2.49077 TIMING: 48874500 CPU: 67074.3, 0.00844072/step Wall: 67074.3, 0.00844072/step, 2.6389 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48874500 1890.5569 10308.2040 6781.5107 85.8988 -67718.1834 -669.6933 0.0000 0.0000 21865.7674 -27455.9389 308.9962 -49321.7063 -27293.3035 309.8250 -408.5128 -364.1565 311362.6869 4.2058 4.8999 WRITING COORDINATES TO DCD FILE AT STEP 48875000 WRITING COORDINATES TO RESTART FILE AT STEP 48875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48875000 -359.996 328.571 -341.87 328.571 -62.2726 85.7007 -341.87 85.7007 -456.544 GPRESSURE: 48875000 -292.411 490.577 -241.767 30.648 -66.1905 -9.50994 -317.456 76.116 -442.863 PRESSAVG: 48875000 -9.63694 14.2021 8.60445 14.2021 -40.7111 -24.0938 8.60445 -24.0938 15.4213 GPRESSAVG: 48875000 -7.73477 12.1582 4.70651 14.4902 -41.7181 -24.1871 8.20785 -23.8307 15.3345 TIMING: 48875000 CPU: 67078.5, 0.008448/step Wall: 67078.5, 0.008448/step, 2.64 hours remaining, 3852.460938 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: 48875000 1937.7384 10539.1734 6792.2697 69.3673 -68016.8462 -490.4758 0.0000 0.0000 21863.8240 -27304.9493 308.9687 -49168.7733 -27135.4437 309.5201 -292.9377 -267.1550 311825.0709 -11.6422 -11.3728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48875000 PRESSURE: 48875500 358.455 -3.1194 -24.8647 -3.1194 300.628 166.616 -24.8647 166.616 -754.63 GPRESSURE: 48875500 454.394 -125.825 35.3762 134.417 177.978 207.872 4.99648 156.383 -641.251 PRESSAVG: 48875500 10.3771 -9.71972 -7.98197 -9.71972 64.1458 -11.824 -7.98197 -11.824 15.6975 GPRESSAVG: 48875500 11.6452 -9.89027 -7.53064 -9.42961 61.3117 -12.4362 -8.26033 -10.2906 17.256 TIMING: 48875500 CPU: 67082.7, 0.00839737/step Wall: 67082.7, 0.00839737/step, 2.62301 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48875500 1846.3288 10381.7479 6834.9838 85.2909 -68238.1210 -401.6883 0.0000 0.0000 21912.6801 -27578.7778 309.6591 -49491.4579 -27398.3630 310.9693 -31.8489 -2.9594 309638.5483 30.0734 30.0710 LDB: ============= START OF LOAD BALANCING ============== 67085 LDB: ============== END OF LOAD BALANCING =============== 67085 LDB: =============== DONE WITH MIGRATION ================ 67085 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67085.3 LDB: Largest compute 2959 load 0.037875 is 12.8% of average load 0.296980 LDB: Average compute 0.010199 is 3.4% of average load 0.296980 LDB: TIME 67085.3 LOAD: AVG 0.29698 MAX 0.318739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67085.3 LOAD: AVG 0.29698 MAX 0.318739 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67085.3 LOAD: AVG 0.29698 MAX 0.312246 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67085.3 LDB: =============== DONE WITH MIGRATION ================ 67085.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48876000 86.0394 203.022 -154.224 203.022 -166.704 325.641 -154.224 325.641 -113.414 GPRESSURE: 48876000 26.4793 217.281 -123.892 202.508 -169.058 387.659 -218.266 416.152 -33.3284 PRESSAVG: 48876000 -7.47955 -42.2273 -67.8466 -42.2273 -0.0242672 7.06968 -67.8466 7.06968 -31.8008 GPRESSAVG: 48876000 -5.16971 -40.444 -68.2281 -42.3036 -0.221216 7.52261 -68.08 6.54811 -30.6665 TIMING: 48876000 CPU: 67087, 0.00845791/step Wall: 67087, 0.00845791/step, 2.64075 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48876000 1852.1612 10522.6204 6844.5293 89.2034 -67983.1603 -562.3771 0.0000 0.0000 21966.4896 -27270.5335 310.4196 -49237.0231 -27097.9505 309.0775 -64.6929 -58.6359 311557.5559 -13.1015 -12.0191 PRESSURE: 48876500 -410.453 317.632 291.426 317.632 -89.5527 12.7667 291.426 12.7667 -674.499 GPRESSURE: 48876500 -326.261 136.175 190.933 294.744 -95.5338 -2.21784 87.3466 -2.5346 -776.315 PRESSAVG: 48876500 0.222508 -22.8466 -54.457 -22.8466 24.4431 38.5177 -54.457 38.5177 -22.7871 GPRESSAVG: 48876500 -0.125765 -22.813 -55.3559 -22.5116 23.4765 38.8779 -54.399 37.734 -23.3799 TIMING: 48876500 CPU: 67091.2, 0.00845197/step Wall: 67091.2, 0.00845197/step, 2.63772 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48876500 1911.7442 10563.3716 6814.5070 72.7883 -67688.1503 -754.6371 0.0000 0.0000 22061.5157 -27018.8606 311.7624 -49080.3763 -26850.9526 310.2680 -391.5014 -399.3698 312127.0351 0.6262 -0.0097 PRESSURE: 48877000 -304.567 59.7885 -25.8602 59.7885 381.246 -194.852 -25.8602 -194.852 -521.803 GPRESSURE: 48877000 -163.237 103.548 -70.6047 48.5471 378.067 -215.415 147.249 -16.9479 -548.516 PRESSAVG: 48877000 -21.3413 53.5279 -29.3701 53.5279 59.6555 14.4444 -29.3701 14.4444 5.43002 GPRESSAVG: 48877000 -21.0086 53.0158 -30.3993 51.533 58.1868 15.0138 -26.7335 12.2963 4.30184 TIMING: 48877000 CPU: 67095.4, 0.00840551/step Wall: 67095.4, 0.00840551/step, 2.62205 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48877000 1924.4572 10320.6142 6798.9916 86.7339 -67552.2639 -681.7158 0.0000 0.0000 22101.2563 -27001.9264 312.3240 -49103.1827 -26829.6201 311.7515 -148.3744 -111.2283 311852.7868 14.5814 13.8267 LDB: ============= START OF LOAD BALANCING ============== 67098.5 LDB: ============== END OF LOAD BALANCING =============== 67098.5 LDB: =============== DONE WITH MIGRATION ================ 67098.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67098.8 LDB: Largest compute 2936 load 0.040167 is 13.5% of average load 0.298129 LDB: Average compute 0.010218 is 3.4% of average load 0.298129 LDB: TIME 67098.8 LOAD: AVG 0.298129 MAX 0.322568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67098.8 LOAD: AVG 0.298129 MAX 0.322568 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67098.8 LOAD: AVG 0.298129 MAX 0.314194 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67098.8 LDB: =============== DONE WITH MIGRATION ================ 67098.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48877500 91.9023 -229.728 -154.377 -229.728 -304.938 15.1705 -154.377 15.1705 -839.039 GPRESSURE: 48877500 27.0547 -286.837 -244.654 -247.561 -265.516 -13.7993 -53.5638 -104.397 -776.282 PRESSAVG: 48877500 -36.1102 43.5122 -49.9204 43.5122 57.8142 -9.22112 -49.9204 -9.22112 -10.7585 GPRESSAVG: 48877500 -37.6781 44.0581 -50.8023 44.0412 57.6441 -11.5071 -49.8278 -8.42974 -11.6758 TIMING: 48877500 CPU: 67099.6, 0.00842611/step Wall: 67099.6, 0.00842611/step, 2.62731 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48877500 1849.9302 10409.0795 6848.4812 75.3787 -67848.9335 -619.8128 0.0000 0.0000 22006.1763 -27279.7003 310.9804 -49285.8767 -27112.6696 311.3965 -350.6916 -338.2478 311588.8643 3.6485 2.7634 PRESSURE: 48878000 -397.464 57.0416 64.2186 57.0416 -265.707 -30.6818 64.2186 -30.6818 287.778 GPRESSURE: 48878000 -370.437 91.5813 59.331 13.9068 -18.7844 -112.04 166.288 -58.9406 8.30568 PRESSAVG: 48878000 -86.03 -59.5739 -61.8493 -59.5739 59.4831 -7.37765 -61.8493 -7.37765 2.20642 GPRESSAVG: 48878000 -86.6742 -58.4352 -61.4495 -61.6638 59.253 -7.13824 -62.4215 -5.10212 1.48453 TIMING: 48878000 CPU: 67103.8, 0.0084046/step Wall: 67103.8, 0.0084046/step, 2.61943 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48878000 1839.7294 10535.6249 6845.3278 90.4795 -68127.4145 -423.3778 0.0000 0.0000 21841.1818 -27398.4487 308.6488 -49239.6306 -27234.2367 309.3347 -125.1311 -126.9719 311211.7687 -8.1135 -8.6455 PRESSURE: 48878500 -608.729 -118.879 -16.151 -118.879 147.596 -390.383 -16.151 -390.383 -74.1233 GPRESSURE: 48878500 -591.085 -118.009 -118.955 -134.549 155.156 -365.393 108.559 -253.633 -10.9054 PRESSAVG: 48878500 -89.8549 -82.6308 -13.0462 -82.6308 99.2107 -6.51935 -13.0462 -6.51935 -7.78845 GPRESSAVG: 48878500 -89.0197 -81.8612 -12.5919 -84.1679 99.1754 -5.42399 -11.4341 -8.57119 -8.30678 TIMING: 48878500 CPU: 67108, 0.00840762/step Wall: 67108, 0.00840762/step, 2.61921 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48878500 1868.1787 10419.1114 6894.8902 84.4344 -67825.2910 -549.1383 0.0000 0.0000 21856.0666 -27251.7480 308.8591 -49107.8146 -27081.1804 310.8767 -178.4189 -148.9449 310871.8665 0.5225 0.6163 LDB: ============= START OF LOAD BALANCING ============== 67111.9 LDB: ============== END OF LOAD BALANCING =============== 67111.9 LDB: =============== DONE WITH MIGRATION ================ 67111.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67112.2 LDB: Largest compute 134 load 0.039253 is 13.2% of average load 0.297349 LDB: Average compute 0.010219 is 3.4% of average load 0.297349 LDB: TIME 67112.2 LOAD: AVG 0.297349 MAX 0.325101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67112.3 LOAD: AVG 0.297349 MAX 0.325101 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67112.3 LOAD: AVG 0.297349 MAX 0.313329 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67112.3 LDB: =============== DONE WITH MIGRATION ================ 67112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48879000 250.803 -284.236 -168.816 -284.236 -95.0577 237.298 -168.816 237.298 566.577 GPRESSURE: 48879000 499.146 -222.199 -26.1816 -82.4134 -137.828 215.5 -147.124 254.714 406.7 PRESSAVG: 48879000 -95.2971 -2.07052 8.26633 -2.07052 142.906 80.4352 8.26633 80.4352 12.5647 GPRESSAVG: 48879000 -97.7614 -2.89485 9.41549 -4.29999 143.352 81.2078 9.31946 78.6641 13.0184 TIMING: 48879000 CPU: 67112.2, 0.00839007/step Wall: 67112.2, 0.00839007/step, 2.61258 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48879000 1841.1334 10276.0549 6889.2244 74.5168 -67689.1947 -709.1568 0.0000 0.0000 21724.9046 -27592.5175 307.0056 -49317.4221 -27423.6364 310.1648 240.7739 256.0060 310300.8348 20.0580 19.5362 PRESSURE: 48879500 -141.233 367.362 150.353 367.362 -174.022 401.797 150.353 401.797 -520.411 GPRESSURE: 48879500 -136.874 140.435 123.277 18.3397 -53.4646 264.56 -106.251 544.364 -603.258 PRESSAVG: 48879500 -89.8953 -71.5621 53.2144 -71.5621 5.03881 -8.17159 53.2144 -8.17159 15.0971 GPRESSAVG: 48879500 -89.451 -70.805 52.6601 -70.9312 6.49814 -11.4472 52.4419 -5.48053 15.0898 TIMING: 48879500 CPU: 67116.4, 0.00837545/step Wall: 67116.4, 0.00837545/step, 2.60686 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48879500 1884.5589 10427.1067 6866.1050 79.9149 -67502.4321 -827.0724 0.0000 0.0000 21830.1532 -27241.6658 308.4929 -49071.8190 -27066.5303 308.6600 -278.5555 -264.5322 311932.1576 -23.2531 -22.6210 WRITING COORDINATES TO DCD FILE AT STEP 48880000 WRITING COORDINATES TO RESTART FILE AT STEP 48880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48880000 146.964 -11.3671 53.935 -11.3671 108.361 237.514 53.935 237.514 132.25 GPRESSURE: 48880000 209.696 87.9292 -12.153 150.794 60.2942 233.401 -143.497 52.6967 134.283 PRESSAVG: 48880000 -68.9016 10.1048 -0.466638 10.1048 39.3422 -16.7396 -0.466638 -16.7396 30.2789 GPRESSAVG: 48880000 -66.8336 10.7113 -0.0951233 9.58069 37.2424 -16.4405 -1.79941 -17.275 31.1674 TIMING: 48880000 CPU: 67120.6, 0.00838872/step Wall: 67120.6, 0.00838872/step, 2.60982 hours remaining, 3852.460938 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: 48880000 1872.6513 10440.0277 6814.1309 79.5516 -67961.4487 -612.1284 0.0000 0.0000 22069.8560 -27297.3596 311.8803 -49367.2155 -27122.4146 310.2028 129.1919 134.7575 311623.5444 0.2399 0.5254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48880000 LDB: ============= START OF LOAD BALANCING ============== 67125.3 LDB: ============== END OF LOAD BALANCING =============== 67125.3 LDB: =============== DONE WITH MIGRATION ================ 67125.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67125.7 LDB: Largest compute 754 load 0.039677 is 13.3% of average load 0.298105 LDB: Average compute 0.010246 is 3.4% of average load 0.298105 LDB: TIME 67125.7 LOAD: AVG 0.298105 MAX 0.31994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67125.7 LOAD: AVG 0.298105 MAX 0.31994 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67125.7 LOAD: AVG 0.298105 MAX 0.314441 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67125.7 LDB: =============== DONE WITH MIGRATION ================ 67125.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48880500 -188.221 123.646 -156.175 123.646 -246.925 149.96 -156.175 149.96 -21.7344 GPRESSURE: 48880500 -285.508 260.451 -192.691 157.016 -169.512 116.216 -38.5896 148.944 41.3969 PRESSAVG: 48880500 -51.8956 -13.3309 49.769 -13.3309 70.438 19.5507 49.769 19.5507 -7.81866 GPRESSAVG: 48880500 -51.2189 -13.363 49.4136 -11.7235 70.7021 18.7014 50.2815 20.6296 -7.83446 TIMING: 48880500 CPU: 67124.8, 0.00839443/step Wall: 67124.8, 0.00839443/step, 2.61043 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48880500 1884.9576 10380.7398 6867.6993 89.4124 -67842.7355 -693.1615 0.0000 0.0000 21856.3474 -27456.7406 308.8631 -49313.0879 -27289.9796 309.9031 -152.2934 -137.8742 310494.9227 3.5746 3.8829 PRESSURE: 48881000 546.849 15.8818 26.696 15.8818 520.084 358.107 26.696 358.107 375.763 GPRESSURE: 48881000 503.711 20.6013 -46.2376 -45.6881 683.178 338.875 -127.355 279.283 344.784 PRESSAVG: 48881000 -22.2964 -6.94006 71.8039 -6.94006 101.502 -2.3251 71.8039 -2.3251 9.89509 GPRESSAVG: 48881000 -21.4115 -7.78077 72.0477 -6.60726 102.406 -2.00712 71.2687 -3.53087 10.4291 TIMING: 48881000 CPU: 67129, 0.00838548/step Wall: 67129, 0.00838548/step, 2.60649 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48881000 1828.9735 10404.7879 6839.9335 79.1493 -67989.4053 -350.8222 0.0000 0.0000 21923.3107 -27264.0726 309.8094 -49187.3834 -27086.7498 309.7267 480.8985 510.5574 310166.5025 29.7003 30.4746 PRESSURE: 48881500 146.301 -20.2311 214.162 -20.2311 16.3716 -214.387 214.162 -214.387 884.351 GPRESSURE: 48881500 340.121 -80.4819 99.7498 -16.0639 22.9312 -91.7799 66.3876 -49.0558 765.333 PRESSAVG: 48881500 -34.1667 -43.186 57.5457 -43.186 49.8444 -14.2693 57.5457 -14.2693 -7.39744 GPRESSAVG: 48881500 -33.9691 -42.046 56.1799 -40.7525 51.1511 -12.7108 57.0651 -15.8081 -7.47358 TIMING: 48881500 CPU: 67133.2, 0.00839192/step Wall: 67133.2, 0.00839192/step, 2.60732 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48881500 1840.7540 10285.9258 6928.8728 92.2298 -67987.7429 -377.9011 0.0000 0.0000 22016.3921 -27201.4695 311.1248 -49217.8616 -27031.3112 309.9880 349.0077 376.1286 310556.2261 2.7601 3.2361 LDB: ============= START OF LOAD BALANCING ============== 67138.8 LDB: ============== END OF LOAD BALANCING =============== 67138.8 LDB: =============== DONE WITH MIGRATION ================ 67138.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67139.1 LDB: Largest compute 754 load 0.038328 is 12.9% of average load 0.296771 LDB: Average compute 0.010172 is 3.4% of average load 0.296771 LDB: TIME 67139.1 LOAD: AVG 0.296771 MAX 0.320061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67139.1 LOAD: AVG 0.296771 MAX 0.320061 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67139.1 LOAD: AVG 0.296771 MAX 0.312786 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67139.1 LDB: =============== DONE WITH MIGRATION ================ 67139.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48882000 593.944 -309.017 74.9957 -309.017 -337.315 67.9905 74.9957 67.9905 301.378 GPRESSURE: 48882000 502.826 -283.732 167.189 -203.37 -188.656 -71.2839 135.387 211.686 386.436 PRESSAVG: 48882000 -28.2485 -10.9634 0.393803 -10.9634 8.18956 -52.6548 0.393803 -52.6548 45.5897 GPRESSAVG: 48882000 -29.7899 -9.18522 0.427658 -13.2581 8.90307 -52.6814 -0.887485 -51.9815 45.1482 TIMING: 48882000 CPU: 67137.4, 0.00845043/step Wall: 67137.4, 0.00845043/step, 2.62433 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48882000 1826.6927 10382.9971 6838.7872 79.5284 -68026.3100 -423.6671 0.0000 0.0000 21996.5557 -27325.4160 310.8444 -49321.9718 -27152.3306 309.6401 186.0023 233.5353 312277.3834 8.5103 8.0871 PRESSURE: 48882500 -118.451 -18.8982 -238.593 -18.8982 571.082 -249.415 -238.593 -249.415 396.901 GPRESSURE: 48882500 -138.401 -75.0957 -157.594 -92.8025 618.625 -293.039 -76.8733 52.2075 485.826 PRESSAVG: 48882500 -53.0448 32.7501 -8.49011 32.7501 25.0046 -13.6284 -8.49011 -13.6284 -26.6586 GPRESSAVG: 48882500 -50.5126 32.6804 -7.28576 30.6277 23.8793 -13.3057 -10.7518 -12.5706 -26.5091 TIMING: 48882500 CPU: 67141.6, 0.00845481/step Wall: 67141.6, 0.00845481/step, 2.62452 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48882500 1887.3796 10464.9630 6829.3446 91.0857 -67906.0723 -507.7715 0.0000 0.0000 21910.2326 -27230.8383 309.6246 -49141.0709 -27055.0115 310.3787 283.1771 322.0167 311762.8625 -18.2329 -17.7142 PRESSURE: 48883000 -447.156 -217.851 181.006 -217.851 -522.606 -398.397 181.006 -398.397 96.4011 GPRESSURE: 48883000 -461.546 -186.37 342.919 -12.6933 -418.113 -441.539 267.635 -132.739 45.2208 PRESSAVG: 48883000 -93.8392 -4.60487 4.55668 -4.60487 93.3086 93.8716 4.55668 93.8716 2.47798 GPRESSAVG: 48883000 -91.7762 -4.05741 6.18813 -2.02706 94.489 93.4229 3.72478 92.7631 1.79433 TIMING: 48883000 CPU: 67145.8, 0.00843135/step Wall: 67145.8, 0.00843135/step, 2.61606 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48883000 1877.7364 10271.5858 6934.4562 93.2442 -67685.3741 -563.3945 0.0000 0.0000 21903.7184 -27168.0275 309.5325 -49071.7459 -26996.2499 310.7451 -291.1201 -278.1460 313413.1649 0.6491 1.5024 PRESSURE: 48883500 -473.163 294.2 -162.989 294.2 -898.837 -10.1573 -162.989 -10.1573 -309.105 GPRESSURE: 48883500 -395.668 282.676 -104.717 191.687 -881.985 -73.4118 -211.456 60.4286 -346.242 PRESSAVG: 48883500 -18.7511 19.1235 -21.0112 19.1235 74.4949 46.205 -21.0112 46.205 6.6607 GPRESSAVG: 48883500 -21.402 17.4152 -22.4357 19.257 75.3781 45.7106 -20.6012 46.0463 6.1445 TIMING: 48883500 CPU: 67150, 0.00834508/step Wall: 67150, 0.00834508/step, 2.58813 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48883500 1899.8185 10426.6851 6931.4628 67.0911 -67801.8082 -504.7285 0.0000 0.0000 21895.3627 -27086.1164 309.4144 -48981.4791 -26913.2470 309.8299 -560.3686 -541.2982 313478.1960 20.8015 20.0402 LDB: ============= START OF LOAD BALANCING ============== 67152.2 LDB: ============== END OF LOAD BALANCING =============== 67152.2 LDB: =============== DONE WITH MIGRATION ================ 67152.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67152.6 LDB: Largest compute 754 load 0.039082 is 13.2% of average load 0.296280 LDB: Average compute 0.010146 is 3.4% of average load 0.296280 LDB: TIME 67152.6 LOAD: AVG 0.29628 MAX 0.319674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67152.6 LOAD: AVG 0.29628 MAX 0.319674 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67152.6 LOAD: AVG 0.29628 MAX 0.312481 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67152.6 LDB: =============== DONE WITH MIGRATION ================ 67152.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48884000 -92.963 -64.0586 123.843 -64.0586 -390.333 -198.806 123.843 -198.806 -77.6774 GPRESSURE: 48884000 26.5258 -25.2484 74.1138 -64.9526 -336.052 -164.722 112.393 -222.071 -133.829 PRESSAVG: 48884000 -18.0967 37.4644 -52.7671 37.4644 -7.83284 0.961098 -52.7671 0.961098 -7.99423 GPRESSAVG: 48884000 -18.7674 37.6384 -52.3023 39.4779 -7.46926 2.11816 -51.4085 2.11618 -7.15855 TIMING: 48884000 CPU: 67154.2, 0.00845436/step Wall: 67154.2, 0.00845436/step, 2.62085 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48884000 1874.7891 10282.1892 6892.6509 72.9685 -67482.9960 -646.9291 0.0000 0.0000 22239.0592 -26768.2682 314.2714 -49007.3274 -26605.6885 310.6921 -186.9911 -147.7852 312841.4855 -11.3079 -11.1317 PRESSURE: 48884500 -64.5586 262.861 -108.666 262.861 90.4204 -232.935 -108.666 -232.935 -61.962 GPRESSURE: 48884500 101.353 1.6891 -86.4257 408.349 123.112 -178.158 -170.865 -168.469 -267.142 PRESSAVG: 48884500 -25.9693 52.1236 7.10076 52.1236 40.814 -34.8702 7.10076 -34.8702 20.3525 GPRESSAVG: 48884500 -27.6851 53.4892 4.91328 51.1578 38.5669 -33.9809 5.78822 -32.9649 19.8758 TIMING: 48884500 CPU: 67158.4, 0.00839995/step Wall: 67158.4, 0.00839995/step, 2.60282 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48884500 1883.1536 10339.5611 6856.1712 81.1884 -67746.1464 -486.4712 0.0000 0.0000 22003.1658 -27069.3774 310.9378 -49072.5432 -26890.8874 311.5090 -12.0334 -14.2258 312880.9145 11.7324 10.2526 WRITING COORDINATES TO DCD FILE AT STEP 48885000 WRITING COORDINATES TO RESTART FILE AT STEP 48885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48885000 -1161.35 -141.301 97.9015 -141.301 329.197 216.448 97.9015 216.448 -223.124 GPRESSURE: 48885000 -989.984 -246.619 -69.4566 -387.323 324.971 311.769 0.242409 115.646 -326.966 PRESSAVG: 48885000 -39.2101 -54.3954 16.7112 -54.3954 83.106 38.8536 16.7112 38.8536 -21.1214 GPRESSAVG: 48885000 -38.9971 -52.9006 14.9393 -55.0139 83.959 41.0735 16.0574 41.8155 -21.4053 TIMING: 48885000 CPU: 67162.7, 0.00845489/step Wall: 67162.7, 0.00845489/step, 2.61867 hours remaining, 3852.460938 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: 48885000 1862.0447 10340.9157 6874.2227 99.4435 -68145.1118 -332.1334 0.0000 0.0000 22027.5426 -27273.0761 311.2823 -49300.6187 -27105.1925 310.4996 -351.7577 -330.6593 311043.3477 7.5915 7.8522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48885000 LDB: ============= START OF LOAD BALANCING ============== 67165.7 LDB: ============== END OF LOAD BALANCING =============== 67165.7 LDB: =============== DONE WITH MIGRATION ================ 67165.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67166.1 LDB: Largest compute 754 load 0.041277 is 13.9% of average load 0.296318 LDB: Average compute 0.010180 is 3.4% of average load 0.296318 LDB: TIME 67166.1 LOAD: AVG 0.296318 MAX 0.321552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67166.1 LOAD: AVG 0.296318 MAX 0.321552 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67166.1 LOAD: AVG 0.296318 MAX 0.312248 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67166.1 LDB: =============== DONE WITH MIGRATION ================ 67166.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48885500 68.0369 -92.4247 -60.0494 -92.4247 547.313 122.101 -60.0494 122.101 -203.335 GPRESSURE: 48885500 74.2229 -31.3007 1.43976 -94.7104 545.551 178.781 -24.9108 -86.8005 -223.006 PRESSAVG: 48885500 -14.3844 -35.4655 5.43291 -35.4655 -34.4461 11.785 5.43291 11.785 13.9169 GPRESSAVG: 48885500 -16.9723 -34.5339 5.26356 -35.0678 -33.8147 10.6345 3.82372 11.2756 15.4038 TIMING: 48885500 CPU: 67166.9, 0.00840141/step Wall: 67166.9, 0.0084014/step, 2.60093 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48885500 1876.8130 10121.3260 6909.2458 97.2758 -67844.7300 -434.7120 0.0000 0.0000 22003.9510 -27270.8304 310.9489 -49274.7814 -27087.7070 310.2280 137.3383 132.2559 312022.8190 -11.6379 -11.7944 PRESSURE: 48886000 -23.9643 106.577 -258.498 106.577 -37.5578 119.31 -258.498 119.31 -176.012 GPRESSURE: 48886000 45.9458 153.905 -363.269 -11.9327 -107.01 21.1202 -1.52001 204.813 -115.186 PRESSAVG: 48886000 -30.1995 49.318 -8.02363 49.318 37.0982 3.58973 -8.02363 3.58973 2.21457 GPRESSAVG: 48886000 -31.2681 50.0656 -8.81025 50.0766 35.8084 4.27406 -7.27932 2.98928 1.76254 TIMING: 48886000 CPU: 67171.1, 0.00845047/step Wall: 67171.1, 0.00845048/step, 2.61495 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48886000 1908.8449 10272.4675 6920.3946 87.0109 -67933.5524 -488.7506 0.0000 0.0000 22083.4669 -27150.1183 312.0726 -49233.5852 -26964.2444 310.0028 -79.1779 -58.7501 311711.2525 3.0377 2.1010 PRESSURE: 48886500 -128.209 -54.8169 533.216 -54.8169 205.173 -225.378 533.216 -225.378 158.36 GPRESSURE: 48886500 -226.828 -141.902 564.862 98.3072 315.421 -331.285 323.175 -253.229 229.809 PRESSAVG: 48886500 -15.6404 -16.3879 12.3377 -16.3879 30.5295 -36.3132 12.3377 -36.3132 -5.42918 GPRESSAVG: 48886500 -14.4772 -19.1908 13.6926 -13.1555 29.791 -38.0525 11.4635 -33.6249 -6.138 TIMING: 48886500 CPU: 67175.3, 0.00846851/step Wall: 67175.3, 0.00846851/step, 2.61936 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48886500 1875.5028 10339.1991 6869.3465 80.4238 -67953.2544 -573.9630 0.0000 0.0000 22093.8746 -27268.8706 312.2197 -49362.7451 -27093.0527 309.5701 78.4414 106.1342 310734.0621 3.1533 3.0586 LDB: ============= START OF LOAD BALANCING ============== 67179.3 LDB: ============== END OF LOAD BALANCING =============== 67179.3 LDB: =============== DONE WITH MIGRATION ================ 67179.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67179.6 LDB: Largest compute 2937 load 0.039999 is 13.5% of average load 0.296127 LDB: Average compute 0.010171 is 3.4% of average load 0.296127 LDB: TIME 67179.6 LOAD: AVG 0.296127 MAX 0.322555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67179.6 LOAD: AVG 0.296127 MAX 0.322555 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67179.6 LOAD: AVG 0.296127 MAX 0.311915 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67179.6 LDB: =============== DONE WITH MIGRATION ================ 67179.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48887000 -1.33254 -96.144 -17.0528 -96.144 318.857 -29.4034 -17.0528 -29.4034 176.491 GPRESSURE: 48887000 9.73185 -7.38949 -159.156 0.307579 285.314 125.477 59.9014 51.2508 249.723 PRESSAVG: 48887000 21.0909 -14.5707 18.507 -14.5707 -51.1607 -54.1756 18.507 -54.1756 20.863 GPRESSAVG: 48887000 19.1901 -13.0216 17.0397 -14.8749 -51.0047 -53.7575 17.2731 -54.6714 19.727 TIMING: 48887000 CPU: 67179.6, 0.00848461/step Wall: 67179.6, 0.00848461/step, 2.62316 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48887000 1855.4336 10316.1176 6838.8805 81.7927 -67737.8149 -547.9717 0.0000 0.0000 21879.7282 -27313.8340 309.1935 -49193.5621 -27147.4877 310.8218 164.6720 181.5897 310412.5086 -3.0689 -4.0292 PRESSURE: 48887500 -239.11 -43.0652 -412.203 -43.0652 789.584 95.495 -412.203 95.495 -484.532 GPRESSURE: 48887500 -38.9971 -52.9942 -150.032 97.1598 833.816 -37.8231 -275.826 178.693 -610.307 PRESSAVG: 48887500 17.2405 -8.5312 80.5038 -8.5312 -25.886 -73.2434 80.5038 -73.2434 1.25122 GPRESSAVG: 48887500 18.0035 -7.8659 81.2424 -7.96038 -25.6607 -74.0167 80.1232 -72.3554 0.164493 TIMING: 48887500 CPU: 67183.8, 0.00841362/step Wall: 67183.8, 0.00841362/step, 2.60004 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48887500 1852.1686 10361.1274 6889.5692 87.3265 -67667.5089 -574.1649 0.0000 0.0000 22082.2064 -26969.2757 312.0548 -49051.4821 -26797.2668 310.5623 21.9808 61.5039 311601.3743 -2.4648 -2.4976 PRESSURE: 48888000 165.16 -367.058 221.694 -367.058 -187.13 41.7643 221.694 41.7643 -379.1 GPRESSURE: 48888000 239.864 -189.754 282.771 -608.158 -295.795 -5.29302 67.9898 132.601 -224.758 PRESSAVG: 48888000 5.9283 -100.606 12.377 -100.606 -8.02269 15.8367 12.377 15.8367 -6.9787 GPRESSAVG: 48888000 4.70851 -100.901 10.7123 -102.426 -8.40469 16.2426 13.1537 15.1367 -8.73016 TIMING: 48888000 CPU: 67188, 0.00839395/step Wall: 67188, 0.00839395/step, 2.5928 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48888000 1878.3190 10334.3738 6845.3483 78.4746 -67613.6150 -694.9479 0.0000 0.0000 22016.4523 -27155.5949 311.1256 -49172.0472 -26988.0664 311.2350 -133.6902 -93.5631 311480.2703 -3.0244 -4.1421 LDB: ============= START OF LOAD BALANCING ============== 67192.7 LDB: ============== END OF LOAD BALANCING =============== 67192.7 LDB: =============== DONE WITH MIGRATION ================ 67192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67193 LDB: Largest compute 754 load 0.041140 is 13.9% of average load 0.297020 LDB: Average compute 0.010201 is 3.4% of average load 0.297020 LDB: TIME 67193 LOAD: AVG 0.29702 MAX 0.321436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67193 LOAD: AVG 0.29702 MAX 0.321436 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67193 LOAD: AVG 0.29702 MAX 0.313259 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67193 LDB: =============== DONE WITH MIGRATION ================ 67193.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48888500 -175.77 -143.327 -130.371 -143.327 -587.895 -222.404 -130.371 -222.404 -361.578 GPRESSURE: 48888500 -124.084 42.6778 -91.1805 -303.533 -458.201 -234.564 -37.5467 -47.0967 -428.876 PRESSAVG: 48888500 21.3637 -14.2501 -25.2426 -14.2501 -16.5826 -55.5949 -25.2426 -55.5949 -14.7042 GPRESSAVG: 48888500 20.5843 -15.7085 -24.3743 -12.4773 -17.4113 -56.8466 -24.5557 -55.5504 -14.2594 TIMING: 48888500 CPU: 67192.2, 0.00840159/step Wall: 67192.2, 0.00840159/step, 2.59399 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48888500 1895.7383 10316.2698 6900.7092 81.5355 -67538.4178 -758.7900 0.0000 0.0000 21954.9757 -27147.9794 310.2568 -49102.9551 -26965.6060 310.8608 -375.0809 -337.0536 311054.4472 -3.3077 -3.6955 PRESSURE: 48889000 130.666 -62.373 -84.4143 -62.373 233.503 -300.736 -84.4143 -300.736 -258.745 GPRESSURE: 48889000 335.232 8.84095 -45.8604 87.7316 22.4428 -366.449 118.027 -127.334 -279.249 PRESSAVG: 48889000 -5.15599 36.9826 19.4212 36.9826 -3.86728 -7.9198 19.4212 -7.9198 4.56021 GPRESSAVG: 48889000 -2.21659 40.1162 18.141 35.3137 -3.82003 -8.25556 19.2389 -7.6792 4.47721 TIMING: 48889000 CPU: 67196.4, 0.00843045/step Wall: 67196.4, 0.00843045/step, 2.60173 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48889000 1884.0088 10408.3231 6934.2141 82.3236 -67818.3218 -693.8655 0.0000 0.0000 21997.7594 -27205.5583 310.8614 -49203.3177 -27038.5214 310.7187 35.1414 26.1418 310939.2367 -1.4877 -0.5198 PRESSURE: 48889500 69.0308 43.7832 168.667 43.7832 522.115 -163.198 168.667 -163.198 -99.5681 GPRESSURE: 48889500 -70.6826 116.093 69.7416 -105.284 614.201 -158.952 31.3054 -180.505 -20.974 PRESSAVG: 48889500 -15.9654 47.7034 -34.5955 47.7034 69.9678 -98.7352 -34.5955 -98.7352 31.0182 GPRESSAVG: 48889500 -15.8352 46.078 -32.9897 49.6366 69.1176 -100.322 -33.502 -98.9196 31.6815 TIMING: 48889500 CPU: 67200.6, 0.00841017/step Wall: 67200.6, 0.00841017/step, 2.5943 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48889500 1874.2972 10316.6926 6903.6379 92.8740 -67941.5718 -446.1980 0.0000 0.0000 22026.3398 -27173.9282 311.2653 -49200.2681 -26998.8652 309.8554 163.8591 174.1816 310170.7084 28.3402 28.3213 LDB: ============= START OF LOAD BALANCING ============== 67206.2 LDB: ============== END OF LOAD BALANCING =============== 67206.2 LDB: =============== DONE WITH MIGRATION ================ 67206.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67206.5 LDB: Largest compute 754 load 0.038428 is 13.0% of average load 0.295969 LDB: Average compute 0.010181 is 3.4% of average load 0.295969 LDB: TIME 67206.5 LOAD: AVG 0.295969 MAX 0.321577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67206.5 LOAD: AVG 0.295969 MAX 0.321577 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67206.5 LOAD: AVG 0.295969 MAX 0.311904 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67206.5 LDB: =============== DONE WITH MIGRATION ================ 67206.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48890000 -399.207 22.6837 140.723 22.6837 180.756 123.996 140.723 123.996 -302.091 GPRESSURE: 48890000 -270.075 22.5642 -7.91098 230.412 110.757 185.383 104.503 247.751 -341.585 PRESSAVG: 48890000 38.1716 -27.4721 5.09937 -27.4721 -65.9493 30.5106 5.09937 30.5106 22.5389 GPRESSAVG: 48890000 38.3651 -28.375 4.72577 -29.3852 -68.1041 29.3535 7.05036 29.5583 21.1679 TIMING: 48890000 CPU: 67204.8, 0.00839803/step Wall: 67204.8, 0.00839803/step, 2.58939 hours remaining, 3852.460938 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: 48890000 1875.1796 10383.5738 6903.1625 72.1560 -67398.0528 -763.1605 0.0000 0.0000 21953.5726 -26973.5688 310.2370 -48927.1414 -26799.0661 311.4140 -173.5140 -166.9680 311281.5859 -1.7463 -2.8570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48890000 WRITING COORDINATES TO DCD FILE AT STEP 48890000 WRITING COORDINATES TO RESTART FILE AT STEP 48890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48890500 312.864 -12.5522 209.453 -12.5522 400.947 -61.0196 209.453 -61.0196 -183.745 GPRESSURE: 48890500 400.341 12.9649 251.346 111.39 300.944 169.724 13.6505 -40.4431 -89.4254 PRESSAVG: 48890500 -12.7657 23.3976 21.2314 23.3976 28.737 -39.9137 21.2314 -39.9137 21.5588 GPRESSAVG: 48890500 -12.3584 24.4827 19.2656 24.2811 28.1559 -38.3001 20.6972 -41.7484 22.6478 TIMING: 48890500 CPU: 67209, 0.00835985/step Wall: 67209, 0.00835985/step, 2.57646 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48890500 1861.7535 10382.3137 6881.0206 79.4917 -67953.4053 -394.9398 0.0000 0.0000 22099.8089 -27043.9568 312.3036 -49143.7657 -26872.8280 311.4932 176.6887 203.9534 311021.2497 12.5100 12.8151 PRESSURE: 48891000 -28.7341 64.2484 -324.554 64.2484 339.33 -115.383 -324.554 -115.383 -250.597 GPRESSURE: 48891000 111.853 212.259 -351.319 -32.8145 276.457 -11.6606 -310.639 88.2432 -267.215 PRESSAVG: 48891000 -7.6069 -25.7865 -49.9945 -25.7865 2.05544 -57.6284 -49.9945 -57.6284 -4.23177 GPRESSAVG: 48891000 -7.64856 -27.0363 -48.8859 -24.1261 2.32518 -58.5812 -49.7827 -56.8627 -2.58249 TIMING: 48891000 CPU: 67213.1, 0.00835562/step Wall: 67213.1, 0.00835562/step, 2.574 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48891000 1882.9361 10350.9561 6889.8543 86.3519 -67805.5533 -565.9492 0.0000 0.0000 21862.4010 -27299.0031 308.9486 -49161.4040 -27134.5561 310.4557 19.9996 40.3651 311100.7480 -3.2611 -2.6353 PRESSURE: 48891500 637.934 -341.753 558.41 -341.753 275.96 2.4175 558.41 2.4175 -167.707 GPRESSURE: 48891500 475.574 -207.502 533.952 -493.811 190.581 -33.6376 496.161 92.265 89.7443 PRESSAVG: 48891500 -4.64114 -12.4433 -14.8289 -12.4433 -35.1944 -7.77281 -14.8289 -7.77281 -2.6367 GPRESSAVG: 48891500 -5.44961 -13.6256 -16.4608 -14.4195 -33.7928 -7.90817 -15.6928 -10.6723 -3.91747 TIMING: 48891500 CPU: 67217.3, 0.00835556/step Wall: 67217.3, 0.00835556/step, 2.57282 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48891500 1883.4082 10433.0170 6861.5362 84.6124 -67852.1495 -439.7405 0.0000 0.0000 21987.0658 -27042.2504 310.7103 -49029.3162 -26882.2248 310.8561 248.7291 251.9666 311180.0204 -14.1574 -14.3866 LDB: ============= START OF LOAD BALANCING ============== 67219.6 LDB: ============== END OF LOAD BALANCING =============== 67219.6 LDB: =============== DONE WITH MIGRATION ================ 67219.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67219.9 LDB: Largest compute 754 load 0.040680 is 13.7% of average load 0.296552 LDB: Average compute 0.010185 is 3.4% of average load 0.296552 LDB: TIME 67219.9 LOAD: AVG 0.296552 MAX 0.323774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67219.9 LOAD: AVG 0.296552 MAX 0.323774 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67219.9 LOAD: AVG 0.296552 MAX 0.312774 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67219.9 LDB: =============== DONE WITH MIGRATION ================ 67219.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48892000 -399.104 5.87912 27.9532 5.87912 -131.82 126.724 27.9532 126.724 225.997 GPRESSURE: 48892000 -222.456 -48.4657 39.1757 -276.508 -109.371 91.429 193.985 273.785 89.3808 PRESSAVG: 48892000 -78.1919 -79.8748 47.1381 -79.8748 -45.4565 -25.8299 47.1381 -25.8299 13.0685 GPRESSAVG: 48892000 -76.236 -81.2293 46.1654 -80.196 -48.1758 -24.5514 50.8345 -26.0816 13.5298 TIMING: 48892000 CPU: 67221.5, 0.00837735/step Wall: 67221.5, 0.00837735/step, 2.57836 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48892000 1868.3521 10349.8865 6905.0251 83.5865 -67927.9037 -558.6860 0.0000 0.0000 22140.4571 -27139.2824 312.8780 -49279.7395 -26970.0618 311.2707 -101.6421 -80.8154 310018.4435 -36.8600 -36.9607 PRESSURE: 48892500 953.97 -149.824 378.701 -149.824 102.8 -162.336 378.701 -162.336 -471.411 GPRESSURE: 48892500 840.599 -111.6 310 -240.201 249.102 -63.0058 410.81 -152.635 -492.654 PRESSAVG: 48892500 -39.1683 7.07401 -2.76926 7.07401 62.4756 13.9251 -2.76926 13.9251 17.346 GPRESSAVG: 48892500 -40.9304 8.25122 -4.41283 7.51533 63.0303 11.1231 -2.88627 14.5265 17.5512 TIMING: 48892500 CPU: 67225.7, 0.0083885/step Wall: 67225.7, 0.0083885/step, 2.58063 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48892500 1860.0383 10260.7246 6877.0262 93.8576 -67663.3997 -655.1528 0.0000 0.0000 21945.6919 -27281.2140 310.1257 -49226.9059 -27111.8976 310.6068 195.1198 199.0158 310801.9280 13.5511 13.2170 PRESSURE: 48893000 -25.5002 98.8344 43.8645 98.8344 43.4925 -259.426 43.8645 -259.426 -812.952 GPRESSURE: 48893000 -130.154 206.787 3.9798 11.4494 133.408 -270.295 -46.0062 -358.971 -725.041 PRESSAVG: 48893000 -34.4797 -20.0667 -30.4942 -20.0667 26.4818 24.5431 -30.4942 24.5431 29.2504 GPRESSAVG: 48893000 -35.9182 -23.0064 -29.4062 -19.9713 27.5968 22.3523 -31.3898 25.309 28.7957 TIMING: 48893000 CPU: 67229.9, 0.00833561/step Wall: 67229.9, 0.00833561/step, 2.5632 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48893000 1806.0551 10386.7467 6847.1686 83.5463 -67524.1496 -758.7601 0.0000 0.0000 21863.5497 -27295.8435 308.9649 -49159.3931 -27127.4263 309.9269 -264.9865 -240.5960 311009.0369 7.0842 6.8248 LDB: ============= START OF LOAD BALANCING ============== 67232.9 LDB: ============== END OF LOAD BALANCING =============== 67232.9 LDB: =============== DONE WITH MIGRATION ================ 67232.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67233.3 LDB: Largest compute 754 load 0.040830 is 13.7% of average load 0.298654 LDB: Average compute 0.010244 is 3.4% of average load 0.298654 LDB: TIME 67233.3 LOAD: AVG 0.298654 MAX 0.321821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67233.3 LOAD: AVG 0.298654 MAX 0.321821 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67233.3 LOAD: AVG 0.298654 MAX 0.31394 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67233.3 LDB: =============== DONE WITH MIGRATION ================ 67233.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48893500 -541.389 -67.9159 66.6386 -67.9159 -113.327 281.111 66.6386 281.111 -422.06 GPRESSURE: 48893500 -337.21 -166.16 56.9673 56.9172 -82.9534 77.8014 -89.4408 10.2491 -594.201 PRESSAVG: 48893500 -5.83579 -109.902 -30.5387 -109.902 65.861 -13.488 -30.5387 -13.488 -4.85782 GPRESSAVG: 48893500 -4.65316 -108.305 -29.3831 -110.961 67.2419 -13.539 -31.7087 -12.4542 -6.87591 TIMING: 48893500 CPU: 67234.1, 0.00838432/step Wall: 67234.1, 0.00838432/step, 2.57701 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48893500 1945.4247 10431.4786 6868.3391 86.0458 -67713.9108 -693.7835 0.0000 0.0000 22075.6832 -27000.7228 311.9626 -49076.4060 -26824.6300 311.7954 -358.9253 -338.1216 310033.2820 18.3891 18.5710 PRESSURE: 48894000 -202.674 209.285 -264.524 209.285 412.821 13.5058 -264.524 13.5058 829.879 GPRESSURE: 48894000 -73.222 95.7333 -234.555 159.58 640.346 -42.1532 -573.747 46.2372 512.306 PRESSAVG: 48894000 -55.0475 -59.2435 -13.1466 -59.2435 -0.409786 -29.4959 -13.1466 -29.4959 -12.5143 GPRESSAVG: 48894000 -53.2652 -58.4599 -12.7318 -58.6695 0.944472 -28.7106 -12.1894 -29.2158 -14.7409 TIMING: 48894000 CPU: 67238.3, 0.0083874/step Wall: 67238.3, 0.0083874/step, 2.5768 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48894000 1858.2243 10431.8418 6909.2833 79.1354 -67884.3538 -595.7677 0.0000 0.0000 22206.2775 -26995.3592 313.8081 -49201.6366 -26814.8183 311.3713 346.6753 359.8099 309815.5632 -22.6572 -22.3539 PRESSURE: 48894500 -159.831 -506.072 194.364 -506.072 114.528 269.125 194.364 269.125 -455.649 GPRESSURE: 48894500 -102.295 -627.938 210.123 -414.597 59.9314 255.113 220.896 276.838 -432.091 PRESSAVG: 48894500 5.01382 -50.598 9.35103 -50.598 -22.9764 31.5909 9.35103 31.5909 -0.859395 GPRESSAVG: 48894500 3.67307 -49.7903 10.1496 -52.8056 -24.3015 32.1477 8.53011 32.2965 0.0997994 TIMING: 48894500 CPU: 67242.5, 0.00844687/step Wall: 67242.5, 0.00844687/step, 2.59389 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48894500 1877.1710 10428.8536 6930.5357 88.6423 -67584.3219 -774.4420 0.0000 0.0000 21964.0518 -27069.5094 310.3851 -49033.5613 -26886.7320 311.3812 -166.9841 -158.1514 310537.1443 -6.2740 -6.8429 LDB: ============= START OF LOAD BALANCING ============== 67246.4 LDB: ============== END OF LOAD BALANCING =============== 67246.4 LDB: =============== DONE WITH MIGRATION ================ 67246.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67246.7 LDB: Largest compute 754 load 0.045345 is 15.2% of average load 0.298420 LDB: Average compute 0.010236 is 3.4% of average load 0.298420 LDB: TIME 67246.7 LOAD: AVG 0.29842 MAX 0.32408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67246.7 LOAD: AVG 0.29842 MAX 0.32408 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67246.7 LOAD: AVG 0.29842 MAX 0.314563 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67246.7 LDB: =============== DONE WITH MIGRATION ================ 67246.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48895000 WRITING COORDINATES TO RESTART FILE AT STEP 48895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48895000 139.074 61.6148 376.236 61.6148 -373.785 32.7095 376.236 32.7095 261.655 GPRESSURE: 48895000 70.2238 169.449 416.543 155.732 -191.936 -100.468 439.482 168.206 191.237 PRESSAVG: 48895000 -33.6926 -6.96431 4.38604 -6.96431 38.6288 15.0763 4.38604 15.0763 4.57302 GPRESSAVG: 48895000 -35.0716 -6.29029 4.66385 -7.41291 36.8476 16.3071 5.53224 15.5415 4.94435 TIMING: 48895000 CPU: 67246.8, 0.00853452/step Wall: 67246.8, 0.00853452/step, 2.61962 hours remaining, 3852.460938 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: 48895000 1882.4177 10413.7994 6892.8341 85.3057 -67598.7742 -619.2876 0.0000 0.0000 21936.3973 -27007.3076 309.9943 -48943.7049 -26828.1090 310.9456 8.9814 23.1751 309655.2883 3.1697 2.2401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48895000 PRESSURE: 48895500 -332.077 -172.246 -234.919 -172.246 3.46359 -420.816 -234.919 -420.816 152.081 GPRESSURE: 48895500 -350.156 -36.5645 -277.982 -178.163 63.7885 -214.563 -124.704 -298.976 163.251 PRESSAVG: 48895500 -127.386 -40.2274 -4.60049 -40.2274 87.165 -73.5215 -4.60049 -73.5215 0.242349 GPRESSAVG: 48895500 -127.619 -39.932 -4.55863 -40.3908 88.0437 -71.4041 -5.9724 -71.9549 -1.57806 TIMING: 48895500 CPU: 67251, 0.00842494/step Wall: 67251, 0.00842494/step, 2.58482 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48895500 1818.4102 10314.8543 6854.1589 89.6878 -67681.6447 -804.2020 0.0000 0.0000 22063.2626 -27345.4728 311.7871 -49408.7354 -27174.6493 310.5308 -58.8443 -41.0390 309951.9622 -13.3263 -13.7179 PRESSURE: 48896000 215.206 173.412 142.541 173.412 131.979 -178.646 142.541 -178.646 662.311 GPRESSURE: 48896000 424.23 296.74 138.686 55.9682 165.509 -145.921 65.8378 -236.077 405.294 PRESSAVG: 48896000 -36.8319 44.7782 10.5449 44.7782 30.2742 -69.2691 10.5449 -69.2691 11.3455 GPRESSAVG: 48896000 -38.7836 44.6959 11.9083 44.1993 29.036 -69.6475 12.3034 -69.2053 10.9843 TIMING: 48896000 CPU: 67255.2, 0.00839921/step Wall: 67255.2, 0.00839921/step, 2.57576 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48896000 1853.8066 10327.9260 6889.8668 81.6627 -67743.6909 -582.1356 0.0000 0.0000 21904.3382 -27268.2262 309.5413 -49172.5644 -27095.8313 309.4305 336.4987 331.6776 309760.0226 1.5960 0.4122 LDB: ============= START OF LOAD BALANCING ============== 67259.9 LDB: ============== END OF LOAD BALANCING =============== 67259.9 LDB: =============== DONE WITH MIGRATION ================ 67259.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67260.2 LDB: Largest compute 754 load 0.042170 is 14.1% of average load 0.298733 LDB: Average compute 0.010261 is 3.4% of average load 0.298733 LDB: TIME 67260.2 LOAD: AVG 0.298733 MAX 0.320388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67260.2 LOAD: AVG 0.298733 MAX 0.320388 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67260.2 LOAD: AVG 0.298733 MAX 0.314898 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67260.2 LDB: =============== DONE WITH MIGRATION ================ 67260.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48896500 -288.36 -344.704 -444.98 -344.704 -590.831 -19.0999 -444.98 -19.1 99.9828 GPRESSURE: 48896500 -294.5 -555.806 -433.239 -301.278 -482.481 96.3083 -240.553 -11.5252 6.55661 PRESSAVG: 48896500 20.5655 -19.8823 0.0208321 -19.8823 -30.347 -110.437 0.0208321 -110.437 -11.3023 GPRESSAVG: 48896500 20.4436 -21.2021 -0.0947553 -18.3827 -29.5369 -109.802 0.923754 -110.641 -11.6348 TIMING: 48896500 CPU: 67259.4, 0.00838495/step Wall: 67259.4, 0.00838495/step, 2.57022 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48896500 1867.5695 10336.2031 6922.6197 80.9015 -67700.3804 -672.7852 0.0000 0.0000 21678.1827 -27487.6892 306.3453 -49165.8719 -27324.7335 308.8453 -259.7360 -256.8079 309916.8799 -7.0280 -6.9094 PRESSURE: 48897000 282.526 393.595 -218.721 393.595 -329.778 -91.8782 -218.721 -91.8782 188.665 GPRESSURE: 48897000 308.769 149.896 -393.656 244.907 -405.895 -27.9494 -223.634 -211.674 302.969 PRESSAVG: 48897000 -30.8532 40.0338 -76.6847 40.0338 -2.88432 -32.2113 -76.6847 -32.2113 9.12382 GPRESSAVG: 48897000 -30.9562 40.8705 -77.7357 39.9011 -2.42294 -31.8922 -78.3259 -32.329 9.59658 TIMING: 48897000 CPU: 67263.6, 0.00841421/step Wall: 67263.6, 0.00841421/step, 2.57802 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48897000 1848.0083 10233.2095 6898.2762 86.1322 -67800.1356 -630.3561 0.0000 0.0000 22050.4355 -27314.4301 311.6058 -49364.8656 -27149.6687 309.5177 47.1376 68.6142 309374.3878 -8.2046 -7.9275 PRESSURE: 48897500 172.995 -67.7761 -105.029 -67.7761 -148.348 157.356 -105.029 157.356 -204.955 GPRESSURE: 48897500 81.2334 -38.4447 38.1571 -45.8222 -109.877 61.5807 -188.613 226.765 -32.5325 PRESSAVG: 48897500 0.643525 20.4195 -66.9046 20.4195 -19.8984 -2.45956 -66.9046 -2.45956 -4.54752 GPRESSAVG: 48897500 0.485363 21.8824 -66.3268 21.1913 -20.841 -3.63789 -68.2418 -0.795125 -2.14029 TIMING: 48897500 CPU: 67267.8, 0.00841661/step Wall: 67267.8, 0.0084166/step, 2.57758 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48897500 1859.8738 10298.5200 6861.1894 89.6518 -67409.0705 -913.6378 0.0000 0.0000 22074.8740 -27138.5993 311.9512 -49213.4733 -26965.0457 310.0204 -60.1025 -20.3921 309494.5267 -7.9341 -7.4987 LDB: ============= START OF LOAD BALANCING ============== 67273.4 LDB: ============== END OF LOAD BALANCING =============== 67273.4 LDB: =============== DONE WITH MIGRATION ================ 67273.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67273.7 LDB: Largest compute 952 load 0.040748 is 13.7% of average load 0.297264 LDB: Average compute 0.010235 is 3.4% of average load 0.297264 LDB: TIME 67273.7 LOAD: AVG 0.297264 MAX 0.324601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67273.7 LOAD: AVG 0.297264 MAX 0.324601 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67273.7 LOAD: AVG 0.297264 MAX 0.313422 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67273.7 LDB: =============== DONE WITH MIGRATION ================ 67273.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48898000 -112.96 33.2425 -157.44 33.2425 50.3081 -159.476 -157.44 -159.476 96.455 GPRESSURE: 48898000 -122.559 -219 -171.37 58.2321 76.7953 -19.1404 -105.429 -220.26 107.874 PRESSAVG: 48898000 -38.2431 5.5924 -44.1456 5.5924 -17.2679 -35.9039 -44.1456 -35.9039 0.378202 GPRESSAVG: 48898000 -37.6801 5.24447 -44.6972 6.56982 -17.1136 -35.0885 -44.4533 -37.2839 1.85426 TIMING: 48898000 CPU: 67272, 0.00844472/step Wall: 67272, 0.00844472/step, 2.58502 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48898000 1869.7651 10388.9720 6843.5011 83.7697 -67700.2258 -678.6953 0.0000 0.0000 21970.0187 -27222.8946 310.4694 -49192.9133 -27059.8150 310.5246 11.2678 20.7036 309672.0960 -18.3776 -17.6465 PRESSURE: 48898500 381.904 -34.7714 -39.1117 -34.7714 -785.63 207.731 -39.1117 207.731 -374.623 GPRESSURE: 48898500 239.748 -148.636 199.63 -31.539 -729.476 58.3396 -157.016 404.358 -247.913 PRESSAVG: 48898500 -42.5293 -34.7213 -36.382 -34.7213 16.4544 -25.5091 -36.382 -25.5091 -2.9858 GPRESSAVG: 48898500 -42.9039 -35.9062 -34.2997 -36.931 16.6312 -24.9539 -34.7889 -24.7158 -1.65055 TIMING: 48898500 CPU: 67276.2, 0.00839101/step Wall: 67276.2, 0.00839101/step, 2.56742 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48898500 1812.9340 10386.9370 6867.4168 91.5315 -67521.1841 -788.7963 0.0000 0.0000 21792.0842 -27359.0770 307.9549 -49151.1612 -27188.6998 309.2886 -259.4495 -245.8806 310862.4484 -9.6869 -9.3078 PRESSURE: 48899000 -463.116 195.479 -75.2588 195.479 -494.615 52.1906 -75.2588 52.1906 -92.327 GPRESSURE: 48899000 -346.504 230.9 -48.196 75.0027 -493.963 201.138 -101.99 -13.1061 -169.67 PRESSAVG: 48899000 20.1575 8.88537 -13.2764 8.88537 -35.9266 22.6545 -13.2764 22.6545 -26.708 GPRESSAVG: 48899000 20.4633 9.51795 -13.4517 9.37381 -34.6612 22.9012 -13.7544 22.2608 -27.2417 TIMING: 48899000 CPU: 67280.4, 0.00844787/step Wall: 67280.4, 0.00844787/step, 2.58364 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48899000 1854.6416 10446.0001 6908.5992 77.6975 -67634.2334 -810.4199 0.0000 0.0000 21793.7822 -27363.9326 307.9789 -49157.7148 -27193.6405 308.3275 -350.0192 -336.7125 309819.6793 -14.1590 -13.8132 PRESSURE: 48899500 364.313 201.273 -64.0578 201.273 1137.81 -104.994 -64.0578 -104.994 454.27 GPRESSURE: 48899500 569.305 42.7353 -74.3764 168.835 966.699 87.3827 -155.403 -86.6521 537.944 PRESSAVG: 48899500 40.0503 66.2876 -52.7193 66.2876 24.9033 -5.52771 -52.7193 -5.52771 14.1745 GPRESSAVG: 48899500 40.5613 63.2696 -51.9883 67.6439 24.8935 -3.85036 -52.9902 -7.1305 14.4823 TIMING: 48899500 CPU: 67284.6, 0.00843537/step Wall: 67284.6, 0.00843537/step, 2.57865 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48899500 1776.8167 10347.6747 6912.8702 90.7206 -67992.7933 -400.0361 0.0000 0.0000 21543.3744 -27721.3727 304.4403 -49264.7471 -27547.9386 308.0271 652.1304 691.3159 310313.7920 26.3760 26.6457 LDB: ============= START OF LOAD BALANCING ============== 67286.9 LDB: ============== END OF LOAD BALANCING =============== 67286.9 LDB: =============== DONE WITH MIGRATION ================ 67286.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67287.2 LDB: Largest compute 754 load 0.043761 is 14.7% of average load 0.296894 LDB: Average compute 0.010215 is 3.4% of average load 0.296894 LDB: TIME 67287.2 LOAD: AVG 0.296894 MAX 0.321595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67287.2 LOAD: AVG 0.296894 MAX 0.321595 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67287.2 LOAD: AVG 0.296894 MAX 0.313067 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67287.2 LDB: =============== DONE WITH MIGRATION ================ 67287.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48900000 -173.869 601.623 -58.7571 601.623 549.548 489.258 -58.7571 489.258 -38.6105 GPRESSURE: 48900000 -123.035 277.484 -10.2319 472.336 540.139 500.222 -1.40929 363.207 -24.685 PRESSAVG: 48900000 62.3725 29.1695 -12.0967 29.1695 -19.9169 -48.5939 -12.0967 -48.5939 1.90011 GPRESSAVG: 48900000 61.7921 31.491 -15.0372 27.1634 -21.041 -49.2497 -10.7765 -49.8267 0.856775 TIMING: 48900000 CPU: 67288.9, 0.00847716/step Wall: 67288.9, 0.00847716/step, 2.59024 hours remaining, 3852.460938 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: 48900000 1871.4341 10357.9240 6909.1092 83.0648 -68122.2067 -455.0587 0.0000 0.0000 21850.9144 -27504.8188 308.7863 -49355.7333 -27334.7588 308.1855 112.3560 130.8062 310756.6373 14.7852 13.8693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48900000 WRITING COORDINATES TO DCD FILE AT STEP 48900000 WRITING COORDINATES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48900500 -424.552 -200.259 121.655 -200.259 405.667 313.857 121.655 313.857 37.7059 GPRESSURE: 48900500 -78.4076 -118.924 266.606 -203.805 268.843 246.353 -61.9228 552.965 -53.294 PRESSAVG: 48900500 9.49462 23.8122 77.3075 23.8122 8.99336 0.796366 77.3075 0.796366 3.00237 GPRESSAVG: 48900500 10.4035 25.6792 79.182 25.4357 7.89966 0.244938 75.5437 -0.635164 4.08963 TIMING: 48900500 CPU: 67293.1, 0.00840696/step Wall: 67293.1, 0.00840696/step, 2.56762 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48900500 1883.1299 10299.4791 6848.6363 88.3904 -67779.5306 -589.4425 0.0000 0.0000 21978.9306 -27270.4066 310.5954 -49249.3372 -27099.9676 309.5273 6.2735 45.7137 312174.3339 7.1635 7.4643 PRESSURE: 48901000 -128.398 -48.8724 287.81 -48.8724 524.718 -86.8242 287.81 -86.8242 11.9133 GPRESSURE: 48901000 -83.4072 72.2439 336.486 -29.8952 562.108 -149.612 254.466 52.741 -42.9174 PRESSAVG: 48901000 24.9807 -29.898 -17.7887 -29.898 24.2205 -24.8936 -17.7887 -24.8936 4.75135 GPRESSAVG: 48901000 23.6583 -29.4739 -16.9269 -30.6403 23.81 -25.1214 -18.4287 -22.298 5.62803 TIMING: 48901000 CPU: 67297.3, 0.00838458/step Wall: 67297.3, 0.00838458/step, 2.55962 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48901000 1869.5453 10390.4222 6913.7789 82.8447 -67656.0800 -628.6619 0.0000 0.0000 21902.2661 -27125.8847 309.5120 -49028.1508 -26963.5228 310.3192 136.0777 145.2611 311307.9810 17.9842 17.6988 LDB: ============= START OF LOAD BALANCING ============== 67300.3 LDB: ============== END OF LOAD BALANCING =============== 67300.3 LDB: =============== DONE WITH MIGRATION ================ 67300.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67300.7 LDB: Largest compute 754 load 0.040099 is 13.5% of average load 0.297784 LDB: Average compute 0.010232 is 3.4% of average load 0.297784 LDB: TIME 67300.7 LOAD: AVG 0.297784 MAX 0.324758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67300.7 LOAD: AVG 0.297784 MAX 0.324758 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67300.7 LOAD: AVG 0.297784 MAX 0.313601 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67300.7 LDB: =============== DONE WITH MIGRATION ================ 67300.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48901500 -148.998 -79.4398 -24.5497 -79.4398 7.22596 21.661 -24.5497 21.661 -468.123 GPRESSURE: 48901500 -97.5899 80.7617 155.878 -33.3232 26.0835 74.8161 -313.472 -171.996 -401.328 PRESSAVG: 48901500 -35.9031 -52.8658 17.0642 -52.8658 110.906 5.50742 17.0642 5.50742 -31.9953 GPRESSAVG: 48901500 -33.4309 -53.8669 17.5352 -53.0724 110.475 3.7461 17.8729 6.67448 -32.0357 TIMING: 48901500 CPU: 67301.5, 0.00844511/step Wall: 67301.5, 0.00844511/step, 2.57693 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48901500 1878.3269 10350.6579 6916.5553 92.5338 -67535.6999 -635.4180 0.0000 0.0000 21866.2872 -27066.7568 309.0035 -48933.0440 -26890.7623 311.3280 -203.2984 -157.6116 310704.4204 14.3359 15.0029 PRESSURE: 48902000 -551.189 60.5969 -65.8176 60.5969 220.311 -97.39 -65.8176 -97.39 -1011.49 GPRESSURE: 48902000 -462.25 268.872 -79.4219 -43.3296 140.262 -165.166 96.2001 -82.3661 -943.683 PRESSAVG: 48902000 -16.2438 -86.5037 -47.4608 -86.5037 52.675 -1.62223 -47.4608 -1.62223 -17.6479 GPRESSAVG: 48902000 -16.7955 -84.7645 -47.317 -87.2813 52.3618 0.829524 -47.6173 -1.90062 -18.7458 TIMING: 48902000 CPU: 67305.7, 0.00834511/step Wall: 67305.7, 0.00834511/step, 2.54526 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48902000 1873.2998 10382.9678 6865.2358 88.3231 -67392.6578 -864.9006 0.0000 0.0000 21877.3913 -27170.3406 309.1605 -49047.7319 -26996.5004 310.8389 -447.4551 -421.8903 311903.2666 6.2611 5.6069 PRESSURE: 48902500 -353.645 -26.0728 -221.359 -26.0728 -109.412 326.855 -221.359 326.855 -815.288 GPRESSURE: 48902500 -319.448 41.6287 -120.454 -105.052 -157.279 311.832 -70.1532 249.299 -747.37 PRESSAVG: 48902500 -56.4632 -41.0247 55.9283 -41.0247 24.0891 41.6818 55.9283 41.6818 -29.6766 GPRESSAVG: 48902500 -56.0823 -41.7264 53.3644 -42.6113 24.4924 42.0321 57.6937 41.4168 -29.1069 TIMING: 48902500 CPU: 67309.8, 0.00836491/step Wall: 67309.8, 0.00836491/step, 2.55014 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48902500 1879.6619 10409.4422 6929.0699 72.5614 -67671.5761 -760.7491 0.0000 0.0000 22088.8330 -27052.7569 312.1485 -49141.5899 -26873.4374 310.0852 -426.1150 -408.0322 312628.2344 -20.6836 -20.2323 LDB: ============= START OF LOAD BALANCING ============== 67313.7 LDB: ============== END OF LOAD BALANCING =============== 67313.7 LDB: =============== DONE WITH MIGRATION ================ 67313.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67314.1 LDB: Largest compute 754 load 0.042573 is 14.4% of average load 0.295427 LDB: Average compute 0.010157 is 3.4% of average load 0.295427 LDB: TIME 67314.1 LOAD: AVG 0.295427 MAX 0.321172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67314.1 LOAD: AVG 0.295427 MAX 0.321172 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67314.1 LOAD: AVG 0.295427 MAX 0.311511 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67314.1 LDB: =============== DONE WITH MIGRATION ================ 67314.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48903000 -652.3 -330.924 -41.2324 -330.924 502.348 -251.195 -41.2324 -251.195 -165.373 GPRESSURE: 48903000 -431.941 -226.466 15.1246 -418.767 267.178 -153.229 -224.116 -252.583 -132.455 PRESSAVG: 48903000 -48.9135 -84.009 30.0344 -84.009 -76.9912 38.5824 30.0344 38.5824 -5.44708 GPRESSAVG: 48903000 -49.6517 -83.5675 31.3006 -81.7738 -77.9823 41.7853 29.7271 38.4777 -5.89455 TIMING: 48903000 CPU: 67314, 0.00837674/step Wall: 67314, 0.00837674/step, 2.55258 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48903000 1803.9288 10264.0089 6851.8157 90.9642 -67650.1051 -668.2622 0.0000 0.0000 21994.7271 -27312.9225 310.8186 -49307.6496 -27141.8631 309.5411 -105.1082 -99.0728 312312.3840 -43.7839 -44.5095 PRESSURE: 48903500 126.527 -170.289 38.0372 -170.289 -770.223 114.111 38.0372 114.111 -219.611 GPRESSURE: 48903500 131.249 23.7352 130.779 -150.621 -729.256 143.321 74.4002 218.777 -247.788 PRESSAVG: 48903500 32.0836 -20.921 26.4283 -20.921 -29.0479 39.4304 26.4283 39.4304 -9.0243 GPRESSAVG: 48903500 32.2033 -21.2456 25.6788 -18.6649 -29.0607 38.6165 23.6371 38.8883 -9.76985 TIMING: 48903500 CPU: 67318.2, 0.00838245/step Wall: 67318.2, 0.00838245/step, 2.55315 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48903500 1883.4429 10417.6082 6800.8348 76.0383 -67452.7849 -812.8196 0.0000 0.0000 21878.6300 -27209.0504 309.1780 -49087.6803 -27040.7638 309.9157 -287.7689 -281.9318 312309.1054 -1.9962 -2.2091 PRESSURE: 48904000 219.884 82.7119 65.0603 82.7119 398.815 187.574 65.0603 187.574 407.426 GPRESSURE: 48904000 316.525 -176.952 82.6037 30.8773 498.626 197.968 -31.1479 78.8599 270.643 PRESSAVG: 48904000 0.0148523 -34.0687 12.0241 -34.0687 -18.5384 23.1053 12.0241 23.1053 12.4556 GPRESSAVG: 48904000 -0.872734 -35.2634 12.4984 -34.9991 -20.2166 21.6954 12.1143 20.7662 12.9538 TIMING: 48904000 CPU: 67322.4, 0.00834551/step Wall: 67322.4, 0.00834551/step, 2.54075 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48904000 1827.6191 10369.6997 6874.2687 77.2432 -67568.2067 -599.5053 0.0000 0.0000 21985.8908 -27032.9904 310.6937 -49018.8812 -26856.2408 310.7095 342.0415 361.9311 311715.4069 -2.0227 -2.7119 LDB: ============= START OF LOAD BALANCING ============== 67327.1 LDB: ============== END OF LOAD BALANCING =============== 67327.1 LDB: =============== DONE WITH MIGRATION ================ 67327.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67327.5 LDB: Largest compute 131 load 0.037790 is 12.7% of average load 0.296905 LDB: Average compute 0.010194 is 3.4% of average load 0.296905 LDB: TIME 67327.5 LOAD: AVG 0.296905 MAX 0.325376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67327.5 LOAD: AVG 0.296905 MAX 0.325376 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67327.5 LOAD: AVG 0.296905 MAX 0.312826 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67327.5 LDB: =============== DONE WITH MIGRATION ================ 67327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48904500 74.4941 -78.3276 -77.0516 -78.3276 200.277 -1.84143 -77.0516 -1.84143 163.207 GPRESSURE: 48904500 75.571 -160.982 -105.717 -68.1196 246.73 132.921 -180.253 -248.013 107.987 PRESSAVG: 48904500 32.5467 -40.6497 6.42511 -40.6497 17.4545 3.0321 6.42511 3.0321 -19.9009 GPRESSAVG: 48904500 31.5634 -42.1767 5.85837 -39.4339 18.4819 4.29279 8.39976 4.85092 -19.311 TIMING: 48904500 CPU: 67326.6, 0.00843053/step Wall: 67326.6, 0.00843053/step, 2.56546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48904500 1915.6645 10542.0323 6859.4894 84.5090 -67889.3543 -675.4009 0.0000 0.0000 21889.2437 -27273.8163 309.3280 -49163.0600 -27104.7215 310.7839 145.9928 143.4292 310207.5246 10.0334 10.2448 PRESSURE: 48905000 -109.829 -41.4187 89.7522 -41.4187 353.261 -189.188 89.7522 -189.188 190.776 GPRESSURE: 48905000 14.4347 -94.6825 113.473 -169.143 361.711 -242.82 78.6383 -235.502 156.545 PRESSAVG: 48905000 27.9318 -7.1286 -13.6127 -7.1286 19.7365 -48.4267 -13.6127 -48.4267 12.3641 GPRESSAVG: 48905000 29.0542 -9.95547 -11.5818 -7.92277 20.9932 -49.3294 -14.3672 -46.747 9.43054 TIMING: 48905000 CPU: 67330.8, 0.00838334/step Wall: 67330.8, 0.00838334/step, 2.54993 hours remaining, 3852.460938 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: 48905000 1865.5157 10493.1018 6881.4767 91.6698 -68048.3617 -555.5703 0.0000 0.0000 22024.3465 -27247.8215 311.2372 -49272.1680 -27075.6063 310.7579 144.7362 177.5636 311866.8837 20.0108 19.8260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48905000 WRITING COORDINATES TO DCD FILE AT STEP 48905000 WRITING COORDINATES TO RESTART FILE AT STEP 48905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48905500 558.182 -238.439 -167.111 -238.439 449.916 48.5069 -167.111 48.5069 -685.319 GPRESSURE: 48905500 513.143 -285.808 -209.036 -212.582 504.66 168.185 -282.945 -46.8952 -633.886 PRESSAVG: 48905500 -22.6105 -9.78853 6.57764 -9.78853 87.3955 -52.035 6.57764 -52.035 13.078 GPRESSAVG: 48905500 -23.3042 -8.34677 6.77205 -10.34 86.5779 -52.5654 6.68587 -51.4191 10.9698 TIMING: 48905500 CPU: 67335, 0.00842444/step Wall: 67335, 0.00842444/step, 2.56126 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48905500 1855.7718 10415.2840 6858.0372 76.8567 -68090.4122 -380.7027 0.0000 0.0000 21860.5275 -27404.6377 308.9222 -49265.1652 -27228.0286 310.4819 107.5929 127.9721 311657.6207 25.9543 24.7479 LDB: ============= START OF LOAD BALANCING ============== 67340.6 LDB: ============== END OF LOAD BALANCING =============== 67340.6 LDB: =============== DONE WITH MIGRATION ================ 67340.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67340.9 LDB: Largest compute 130 load 0.040895 is 13.8% of average load 0.296119 LDB: Average compute 0.010197 is 3.4% of average load 0.296119 LDB: TIME 67340.9 LOAD: AVG 0.296119 MAX 0.323265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67340.9 LOAD: AVG 0.296119 MAX 0.323265 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67340.9 LOAD: AVG 0.296119 MAX 0.312289 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67340.9 LDB: =============== DONE WITH MIGRATION ================ 67340.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48906000 138.46 -75.2387 -286.393 -75.2387 655.15 200.886 -286.393 200.886 453.309 GPRESSURE: 48906000 247.407 -26.3734 -354.39 -152.617 578.798 246.332 -422.562 205.595 472.448 PRESSAVG: 48906000 -22.0883 4.89159 82.618 4.89159 -3.05001 -18.2784 82.618 -18.2784 -20.766 GPRESSAVG: 48906000 -21.999 5.72138 80.8641 4.34128 -3.54738 -19.042 83.8278 -17.8111 -20.7135 TIMING: 48906000 CPU: 67339.2, 0.00839618/step Wall: 67339.2, 0.00839618/step, 2.55151 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48906000 1899.0848 10369.6155 6872.5653 83.4267 -68030.3607 -375.6455 0.0000 0.0000 22071.5759 -27109.7381 311.9046 -49181.3140 -26936.6083 309.7403 415.6396 432.8847 311722.5095 -15.3014 -15.4200 PRESSURE: 48906500 592.479 136.419 348.232 136.419 238.719 -232.562 348.232 -232.562 869.103 GPRESSURE: 48906500 657.177 360.794 395.826 169.774 197.008 -198.731 308.055 -232.496 885.992 PRESSAVG: 48906500 8.84852 5.49365 -10.9489 5.49365 30.642 22.1919 -10.9489 22.1919 -3.82836 GPRESSAVG: 48906500 11.1218 6.67486 -9.30058 5.0738 30.4325 23.5623 -10.3568 23.3498 -4.28802 TIMING: 48906500 CPU: 67343.4, 0.00835787/step Wall: 67343.4, 0.00835787/step, 2.5387 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48906500 1834.1235 10278.1285 6911.6201 90.6782 -67669.6769 -476.5661 0.0000 0.0000 21871.8466 -27159.8461 309.0821 -49031.6927 -26993.7812 311.0974 566.7669 580.0592 310660.2362 11.8874 12.4221 PRESSURE: 48907000 -144.225 -91.1463 309.351 -91.1463 389.003 -230.349 309.351 -230.349 122.947 GPRESSURE: 48907000 -83.1534 -45.7802 303.251 43.345 356.376 -87.6383 -65.8952 -201.682 118.186 PRESSAVG: 48907000 12.4856 69.0037 -4.4397 69.0037 -22.4638 -27.1477 -4.4397 -27.1477 -12.852 GPRESSAVG: 48907000 11.5874 66.7489 -5.16897 66.805 -20.0552 -29.1653 -5.53174 -24.745 -14.3475 TIMING: 48907000 CPU: 67347.6, 0.00836191/step Wall: 67347.6, 0.00836191/step, 2.53877 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48907000 1863.7871 10436.7102 6902.1556 86.8228 -67814.7266 -341.0600 0.0000 0.0000 21954.8792 -26911.4316 310.2555 -48866.3108 -26742.5809 310.9809 122.5748 130.4694 311772.5464 -7.6101 -7.6051 PRESSURE: 48907500 497.182 -260.504 40.8153 -260.504 -527.619 176.024 40.8153 176.024 -56.436 GPRESSURE: 48907500 348.256 -283.812 102.443 -154.363 -425.379 274.235 241.341 -117.637 99.5061 PRESSAVG: 48907500 -38.179 -24.2395 36.3711 -24.2395 -35.2145 -6.69205 36.3711 -6.69205 -3.31718 GPRESSAVG: 48907500 -37.658 -23.0639 35.9915 -21.5196 -36.4195 -5.86583 34.4234 -6.61497 -3.13483 TIMING: 48907500 CPU: 67351.7, 0.00833539/step Wall: 67351.7, 0.00833539/step, 2.52956 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48907500 1860.8057 10354.7968 6937.9266 89.9104 -67612.8672 -625.6731 0.0000 0.0000 21802.7094 -27192.3913 308.1051 -48995.1007 -27016.8657 310.5336 -28.9577 7.4608 311635.2662 -25.5703 -25.7374 LDB: ============= START OF LOAD BALANCING ============== 67354 LDB: ============== END OF LOAD BALANCING =============== 67354 LDB: =============== DONE WITH MIGRATION ================ 67354 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67354.3 LDB: Largest compute 130 load 0.040359 is 13.6% of average load 0.296456 LDB: Average compute 0.010198 is 3.4% of average load 0.296456 LDB: TIME 67354.3 LOAD: AVG 0.296456 MAX 0.319009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67354.3 LOAD: AVG 0.296456 MAX 0.319009 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67354.3 LOAD: AVG 0.296456 MAX 0.31171 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67354.3 LDB: =============== DONE WITH MIGRATION ================ 67354.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48908000 227.603 174.731 36.5363 174.731 -78.2533 -274.085 36.5363 -274.085 852.688 GPRESSURE: 48908000 152.972 246.264 145.718 151.487 139.743 -150.362 143.29 -270.86 828.433 PRESSAVG: 48908000 -21.4594 -21.6311 -27.0545 -21.6311 48.3975 -12.9696 -27.0545 -12.9696 3.81748 GPRESSAVG: 48908000 -19.6354 -19.2142 -29.238 -22.9623 49.5092 -12.3653 -26.7067 -14.0026 3.96895 TIMING: 48908000 CPU: 67355.9, 0.00839012/step Wall: 67355.9, 0.00839012/step, 2.545 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48908000 1839.4321 10273.4392 6862.1258 88.1963 -67664.7357 -759.7914 0.0000 0.0000 22128.1588 -27233.1748 312.7042 -49361.3336 -27064.4906 310.5929 334.0126 373.7163 311551.1978 10.2519 11.2809 PRESSURE: 48908500 -676.66 -209.01 -410.95 -209.01 -744.292 222.42 -410.95 222.42 -86.8952 GPRESSURE: 48908500 -542.736 -329.142 -369.331 -221.543 -709.439 38.4265 -407.269 347.289 -122.773 PRESSAVG: 48908500 -7.64815 -15.9095 12.2672 -15.9095 12.4951 57.4441 12.2672 57.4441 9.21303 GPRESSAVG: 48908500 -9.0641 -19.4775 13.4379 -14.6008 12.101 56.5467 10.6209 58.775 7.94492 TIMING: 48908500 CPU: 67360.1, 0.00835244/step Wall: 67360.1, 0.00835244/step, 2.53241 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48908500 1865.2598 10339.3504 6853.7731 84.0312 -67451.3337 -789.5616 0.0000 0.0000 21980.6020 -27117.8788 310.6190 -49098.4808 -26948.5428 310.6899 -502.6158 -458.3160 313224.7218 4.6867 3.6606 PRESSURE: 48909000 34.2045 149.567 -141.814 149.567 309.845 229.665 -141.814 229.665 63.4129 GPRESSURE: 48909000 86.3821 345.625 -75.8318 37.9227 359.969 291.24 -303.578 202.307 75.8941 PRESSAVG: 48909000 76.7421 -43.1991 -30.5769 -43.1991 -56.2801 86.0566 -30.5769 86.0566 -17.8071 GPRESSAVG: 48909000 76.5582 -43.3479 -29.5263 -42.2201 -56.4027 85.3248 -28.4353 83.6058 -18.8289 TIMING: 48909000 CPU: 67364.3, 0.00830875/step Wall: 67364.3, 0.00830875/step, 2.51801 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48909000 1915.0275 10343.5487 6859.3875 67.5291 -67789.2431 -487.8174 0.0000 0.0000 22173.1369 -26918.4308 313.3398 -49091.5677 -26741.4506 311.2279 135.8209 174.0816 312007.5569 0.8849 0.4422 LDB: ============= START OF LOAD BALANCING ============== 67367.3 LDB: ============== END OF LOAD BALANCING =============== 67367.3 LDB: =============== DONE WITH MIGRATION ================ 67367.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67367.7 LDB: Largest compute 134 load 0.041063 is 13.8% of average load 0.296576 LDB: Average compute 0.010205 is 3.4% of average load 0.296576 LDB: TIME 67367.7 LOAD: AVG 0.296576 MAX 0.323829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67367.7 LOAD: AVG 0.296576 MAX 0.323829 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67367.7 LOAD: AVG 0.296576 MAX 0.311428 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67367.7 LDB: =============== DONE WITH MIGRATION ================ 67367.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48909500 416.12 320.241 -268.758 320.241 66.9088 148.762 -268.758 148.762 -95.4368 GPRESSURE: 48909500 438.52 282.899 -43.7258 283.941 106.095 137.483 15.0041 405.499 -25.618 PRESSAVG: 48909500 47.0498 -7.2462 20.301 -7.2462 -38.9709 57.0721 20.301 57.0721 8.63208 GPRESSAVG: 48909500 48.8683 -5.80436 19.4751 -7.73939 -39.7967 55.4492 19.5587 56.8288 8.3141 TIMING: 48909500 CPU: 67368.5, 0.00844472/step Wall: 67368.5, 0.00844472/step, 2.55805 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48909500 1907.4132 10387.7161 6870.8511 79.3587 -67671.5886 -469.8094 0.0000 0.0000 22055.5153 -26840.5436 311.6776 -48896.0589 -26666.7558 312.1118 129.1973 172.9989 310785.0109 5.5703 5.7952 WRITING COORDINATES TO DCD FILE AT STEP 48910000 WRITING COORDINATES TO RESTART FILE AT STEP 48910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48910000 584.651 9.32227 6.18855 9.32227 463.898 -22.8814 6.18855 -22.8814 156.749 GPRESSURE: 48910000 574.036 92.0359 79.031 279.839 419.374 -168.22 24.425 45.8423 228.477 PRESSAVG: 48910000 79.6851 18.5961 18.3309 18.5961 -55.6112 10.1021 18.3309 10.1021 10.7015 GPRESSAVG: 48910000 77.3442 15.6773 17.2663 18.79 -56.3288 9.84971 17.4866 9.29152 13.3817 TIMING: 48910000 CPU: 67372.7, 0.00840462/step Wall: 67372.7, 0.00840462/step, 2.54473 hours remaining, 3852.460938 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: 48910000 1928.0413 10397.1310 6880.6082 86.2083 -67541.0218 -569.5980 0.0000 0.0000 22085.5150 -26733.1160 312.1016 -48818.6310 -26559.4707 312.1284 401.7663 407.2959 310908.7468 11.5918 11.4657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48910000 PRESSURE: 48910500 -408.442 -99.811 578.336 -99.811 -352.499 -333.017 578.336 -333.017 -335.618 GPRESSURE: 48910500 -333.592 -17.7006 559.233 -72.1247 -328.969 -321.934 599.788 -237.837 -418.161 PRESSAVG: 48910500 97.0208 16.4444 31.3055 16.4444 -73.173 72.091 31.3055 72.091 4.73314 GPRESSAVG: 48910500 97.1878 17.6666 29.1875 16.1904 -74.0989 72.8498 31.1799 73.7602 5.6566 TIMING: 48910500 CPU: 67376.9, 0.00836634/step Wall: 67376.9, 0.00836634/step, 2.53198 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48910500 1918.9240 10452.5088 6832.6225 65.3389 -67591.4903 -584.5650 0.0000 0.0000 22052.3842 -26854.2768 311.6334 -48906.6610 -26683.9785 312.2928 -365.5199 -360.2406 312273.4077 9.5270 9.5818 LDB: ============= START OF LOAD BALANCING ============== 67380.8 LDB: ============== END OF LOAD BALANCING =============== 67380.8 LDB: =============== DONE WITH MIGRATION ================ 67380.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67381.1 LDB: Largest compute 754 load 0.041973 is 14.2% of average load 0.295582 LDB: Average compute 0.010162 is 3.4% of average load 0.295582 LDB: TIME 67381.1 LOAD: AVG 0.295582 MAX 0.318013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67381.1 LOAD: AVG 0.295582 MAX 0.318013 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67381.1 LOAD: AVG 0.295582 MAX 0.311731 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67381.1 LDB: =============== DONE WITH MIGRATION ================ 67381.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48911000 -431.975 91.2328 107.858 91.2328 -410.899 -164.898 107.858 -164.898 -750.784 GPRESSURE: 48911000 -494.071 238.69 215.205 56.6233 -230.773 -214.158 -23.9509 -94.237 -750.76 PRESSAVG: 48911000 61.2743 24.744 -7.21664 24.744 -82.9881 -33.3549 -7.21664 -33.3549 -22.8698 GPRESSAVG: 48911000 61.1203 23.787 -6.98744 26.0986 -85.5765 -31.8368 -7.74257 -33.3847 -21.917 TIMING: 48911000 CPU: 67381.1, 0.00840817/step Wall: 67381.1, 0.00840817/step, 2.54347 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48911000 1884.2328 10328.7388 6826.2678 84.7169 -67400.5127 -707.9257 0.0000 0.0000 21875.3978 -27109.0843 309.1323 -48984.4821 -26940.1453 311.6160 -531.2196 -491.8681 312456.9069 -14.8612 -15.4578 PRESSURE: 48911500 367.999 215.525 -20.0943 215.525 526.208 233.825 -20.0943 233.825 300.149 GPRESSURE: 48911500 244.138 390.265 118.306 147.314 594.753 235.377 -124.299 285.602 360.954 PRESSAVG: 48911500 19.6723 -42.9698 -31.4266 -42.9698 -57.8813 -28.2776 -31.4266 -28.2776 0.810511 GPRESSAVG: 48911500 18.2591 -44.1626 -27.7224 -42.8422 -57.8436 -28.9035 -31.8809 -25.9984 0.474929 TIMING: 48911500 CPU: 67385.3, 0.00838607/step Wall: 67385.3, 0.00838607/step, 2.53562 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48911500 1893.5546 10356.8824 6801.1976 78.2846 -67915.0550 -420.8187 0.0000 0.0000 22064.5214 -27141.4332 311.8049 -49205.9546 -26979.3700 311.3638 398.1185 399.9483 311582.5514 -12.4662 -13.0365 PRESSURE: 48912000 -3.93783 -60.6641 158.415 -60.6641 28.3813 -532.359 158.415 -532.359 -2.77378 GPRESSURE: 48912000 -14.854 -196.585 38.9681 36.4801 77.5913 -372.632 148.278 -354.929 29.7832 PRESSAVG: 48912000 22.1059 -33.9938 29.0964 -33.9938 -47.8208 -23.4263 29.0964 -23.4263 25.5086 GPRESSAVG: 48912000 22.6142 -31.4877 27.1707 -35.4821 -46.6067 -21.05 29.3575 -24.9746 23.9017 TIMING: 48912000 CPU: 67389.5, 0.00838527/step Wall: 67389.5, 0.00838527/step, 2.53421 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48912000 1852.1136 10218.9896 6872.3854 93.0482 -67321.5815 -763.1701 0.0000 0.0000 22053.4104 -26994.8044 311.6479 -49048.2148 -26827.7615 310.0164 7.2232 30.8401 313040.3163 -0.0688 -0.0303 LDB: ============= START OF LOAD BALANCING ============== 67394.2 LDB: ============== END OF LOAD BALANCING =============== 67394.2 LDB: =============== DONE WITH MIGRATION ================ 67394.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67394.5 LDB: Largest compute 130 load 0.039734 is 13.4% of average load 0.295500 LDB: Average compute 0.010134 is 3.4% of average load 0.295500 LDB: TIME 67394.5 LOAD: AVG 0.2955 MAX 0.320917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67394.5 LOAD: AVG 0.2955 MAX 0.320917 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67394.5 LOAD: AVG 0.2955 MAX 0.311263 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67394.5 LDB: =============== DONE WITH MIGRATION ================ 67394.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48912500 -411.775 103.526 -329.683 103.526 -400.706 75.3869 -329.683 75.3869 96.1632 GPRESSURE: 48912500 -208.507 358.236 -258.886 106.198 -399.055 56.1892 -527.966 271.077 -90.9029 PRESSAVG: 48912500 52.2703 -33.7464 -52.3702 -33.7464 -21.3432 31.0376 -52.3702 31.0376 -11.3363 GPRESSAVG: 48912500 52.0157 -33.6304 -51.8985 -32.6274 -21.1868 32.3896 -53.5753 31.1204 -11.2843 TIMING: 48912500 CPU: 67393.7, 0.00839042/step Wall: 67393.7, 0.00839042/step, 2.5346 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48912500 1912.7051 10209.1105 6882.4575 70.2456 -67826.3865 -542.4101 0.0000 0.0000 22197.9257 -27096.3523 313.6901 -49294.2780 -26921.8095 309.8641 -238.7725 -232.8218 312608.4482 6.5303 6.5149 PRESSURE: 48913000 -283.235 -239.838 119.448 -239.838 242.857 -705.997 119.448 -705.997 -337.891 GPRESSURE: 48913000 -244.802 -198.051 349.429 -265.803 288.104 -695.52 172.35 -506.642 -360.607 PRESSAVG: 48913000 63.2333 9.35457 41.851 9.35457 -27.3822 -54.7366 41.851 -54.7366 19.9339 GPRESSAVG: 48913000 62.6366 10.3231 40.2233 10.6242 -26.9331 -51.9068 41.4714 -52.5247 21.2849 TIMING: 48913000 CPU: 67397.9, 0.00842174/step Wall: 67397.9, 0.00842174/step, 2.5429 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48913000 1843.0334 10384.8707 6868.8874 76.6245 -67741.0437 -473.5006 0.0000 0.0000 22038.5663 -27002.5619 311.4381 -49041.1283 -26835.6494 310.1996 -126.0898 -105.7685 312052.6857 18.5950 18.9962 PRESSURE: 48913500 -71.5166 95.566 404.914 95.566 -301.77 332.777 404.914 332.777 -19.4798 GPRESSURE: 48913500 -12.8496 340.174 376.274 -134.471 -385.488 398.708 428.343 392.022 65.2635 PRESSAVG: 48913500 13.6381 -43.4361 16.8923 -43.4361 -6.94461 -64.9314 16.8923 -64.9314 -26.4757 GPRESSAVG: 48913500 11.6944 -42.8172 17.6892 -43.1452 -4.8271 -65.1717 17.24 -66.9178 -27.6564 TIMING: 48913500 CPU: 67402.1, 0.00836958/step Wall: 67402.1, 0.00836958/step, 2.52599 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48913500 1878.5637 10450.6701 6806.3976 81.2137 -67698.1095 -548.2144 0.0000 0.0000 21873.2076 -27156.2712 309.1013 -49029.4789 -26983.7208 310.5243 -130.9220 -111.0246 313233.3229 -6.5941 -6.9297 LDB: ============= START OF LOAD BALANCING ============== 67407.6 LDB: ============== END OF LOAD BALANCING =============== 67407.6 LDB: =============== DONE WITH MIGRATION ================ 67407.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67408 LDB: Largest compute 134 load 0.043680 is 14.7% of average load 0.296246 LDB: Average compute 0.010174 is 3.4% of average load 0.296246 LDB: TIME 67408 LOAD: AVG 0.296246 MAX 0.319075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67408 LOAD: AVG 0.296246 MAX 0.319075 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67408 LOAD: AVG 0.296246 MAX 0.311675 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67408 LDB: =============== DONE WITH MIGRATION ================ 67408 Info: useSync: 1 useProxySync: 0 PRESSURE: 48914000 76.3851 -450.196 -295.178 -450.196 -671.211 -151.688 -295.178 -151.688 -302.268 GPRESSURE: 48914000 13.0694 -378.792 -176.841 -523.553 -568.623 -180.7 -348.678 77.9511 -301.542 PRESSAVG: 48914000 52.1676 30.9146 30.7026 30.9146 -24.2675 -13.7609 30.7026 -13.7609 -43.9599 GPRESSAVG: 48914000 52.1567 29.0931 29.2176 29.5619 -23.9543 -16.2407 29.5222 -14.5949 -42.7756 TIMING: 48914000 CPU: 67406.3, 0.00840315/step Wall: 67406.3, 0.00840315/step, 2.53495 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48914000 1935.4358 10375.5700 6832.0224 84.8262 -67802.9093 -646.9911 0.0000 0.0000 21996.2098 -27225.8361 310.8395 -49222.0459 -27041.9666 311.1816 -299.0315 -285.6985 311370.5153 -5.3533 -4.8577 PRESSURE: 48914500 -136.271 197.351 -358.702 197.351 -444.761 151.582 -358.702 151.582 302.597 GPRESSURE: 48914500 -81.7324 -64.9784 -161.899 204.208 -329.111 110.353 -360.818 140.207 285.036 PRESSAVG: 48914500 10.5815 -5.98878 -56.3574 -5.98878 -12.2049 11.3099 -56.3574 11.3099 31.4232 GPRESSAVG: 48914500 12.3329 -5.63556 -57.1209 -6.06323 -10.7583 9.89979 -56.6916 14.2787 29.6987 TIMING: 48914500 CPU: 67410.5, 0.00841387/step Wall: 67410.5, 0.00841387/step, 2.53701 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48914500 1880.6597 10402.7227 6856.3109 84.4013 -67615.6474 -788.7052 0.0000 0.0000 21877.1245 -27303.1334 309.1567 -49180.2580 -27128.7088 309.6070 -92.8116 -41.9361 311272.5676 9.9333 10.4244 PRESSURE: 48915000 -276.145 70.8463 138.605 70.8463 -544.356 -63.9737 138.605 -63.9737 -226.16 GPRESSURE: 48915000 -90.0494 -9.73966 134.787 -17.3543 -463.587 -228.638 405.918 -83.6704 -391.769 PRESSAVG: 48915000 23.0036 -65.8025 7.77348 -65.8025 15.7043 -8.74706 7.77348 -8.74706 0.760814 GPRESSAVG: 48915000 23.0551 -64.847 8.69824 -67.5151 13.7008 -8.07085 7.31327 -7.93957 -0.592898 TIMING: 48915000 CPU: 67414.7, 0.00843538/step Wall: 67414.7, 0.00843538/step, 2.54233 hours remaining, 3852.460938 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: 48915000 1914.5145 10341.2567 6846.9282 89.3159 -67893.0157 -520.1812 0.0000 0.0000 21875.2200 -27345.9616 309.1298 -49221.1816 -27184.7672 309.9425 -348.8870 -315.1349 311512.7064 13.1562 12.0544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48915000 WRITING COORDINATES TO DCD FILE AT STEP 48915000 WRITING COORDINATES TO RESTART FILE AT STEP 48915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48915500 732.848 -286.925 162.391 -286.925 -448.889 58.5774 162.391 58.5774 7.36135 GPRESSURE: 48915500 767.577 -507.886 90.1188 -115.41 -392.489 21.9584 208.404 257.562 -39.7581 PRESSAVG: 48915500 60.1523 -41.2983 53.0875 -41.2983 -126.777 -71.8271 53.0875 -71.8271 12.6211 GPRESSAVG: 48915500 61.6754 -42.4128 51.7993 -40.2595 -126.378 -70.4743 51.8779 -72.3934 11.943 TIMING: 48915500 CPU: 67418.9, 0.00838297/step Wall: 67418.9, 0.00838297/step, 2.52537 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48915500 1902.3326 10316.8467 6884.6074 78.3526 -67936.5943 -556.8222 0.0000 0.0000 21922.0291 -27389.2480 309.7913 -49311.2771 -27223.9934 309.5670 97.1068 111.7765 311525.4417 -18.0013 -17.5865 LDB: ============= START OF LOAD BALANCING ============== 67421.1 LDB: ============== END OF LOAD BALANCING =============== 67421.1 LDB: =============== DONE WITH MIGRATION ================ 67421.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67421.4 LDB: Largest compute 754 load 0.044860 is 15.2% of average load 0.295905 LDB: Average compute 0.010175 is 3.4% of average load 0.295905 LDB: TIME 67421.4 LOAD: AVG 0.295905 MAX 0.318849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67421.4 LOAD: AVG 0.295905 MAX 0.318849 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67421.4 LOAD: AVG 0.295905 MAX 0.311753 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67421.4 LDB: =============== DONE WITH MIGRATION ================ 67421.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48916000 -491.66 -79.9734 143.398 -79.9734 -105.588 -238.521 143.398 -238.521 -666.782 GPRESSURE: 48916000 -575.92 -66.7967 157.359 -3.80674 -205.494 -123.957 233.864 -170.465 -495.482 PRESSAVG: 48916000 52.3825 -85.0705 -17.1273 -85.0705 -41.4729 -90.0958 -17.1273 -90.0958 -27.614 GPRESSAVG: 48916000 52.3043 -83.626 -17.8113 -86.9399 -42.7355 -90.6655 -17.5611 -91.3018 -25.3526 TIMING: 48916000 CPU: 67423.1, 0.00837025/step Wall: 67423.1, 0.00837025/step, 2.52038 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48916000 1782.9182 10357.1738 6790.3170 77.4178 -67845.0693 -587.8178 0.0000 0.0000 22082.9065 -27342.1538 312.0647 -49425.0603 -27167.1145 308.8654 -421.3435 -425.6322 312481.9302 -5.5681 -5.2613 PRESSURE: 48916500 -135.028 35.1106 64.0429 35.1106 -677.367 178.453 64.0429 178.453 -186.14 GPRESSURE: 48916500 -6.3303 106.237 148.412 91.9679 -594.801 103.066 178.443 236.996 -303.924 PRESSAVG: 48916500 -6.87969 -11.8152 -56.5526 -11.8152 19.8738 32.7793 -56.5526 32.7793 11.1235 GPRESSAVG: 48916500 -7.49191 -8.80316 -56.4865 -11.07 20.0214 31.7553 -57.3441 30.6527 11.3851 TIMING: 48916500 CPU: 67427.2, 0.00836402/step Wall: 67427.2, 0.00836402/step, 2.51734 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48916500 1880.0138 10386.6170 6814.9872 86.7758 -67897.5333 -547.8539 0.0000 0.0000 22043.7637 -27233.2297 311.5116 -49276.9934 -27068.5809 309.9055 -332.8451 -301.6851 312122.1655 8.0392 7.9715 PRESSURE: 48917000 -310.776 159.109 553.195 159.109 -142.588 81.0858 553.195 81.0858 -927.533 GPRESSURE: 48917000 -450.412 14.2073 383.555 168.305 -76.1093 28.375 512.365 -28.2851 -751.652 PRESSAVG: 48917000 13.5371 -39.108 6.39105 -39.108 35.6084 -38.4407 6.39105 -38.4407 -30.7221 GPRESSAVG: 48917000 11.8732 -40.3873 6.22174 -39.5293 36.2654 -37.9181 6.62256 -38.0989 -31.95 TIMING: 48917000 CPU: 67431.4, 0.00838541/step Wall: 67431.4, 0.00838541/step, 2.52261 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48917000 1860.3729 10296.2888 6846.7891 83.7388 -67727.8945 -423.8606 0.0000 0.0000 21981.6812 -27082.8843 310.6342 -49064.5654 -26903.1858 309.8899 -460.2989 -426.0576 312203.7662 6.1411 5.3962 LDB: ============= START OF LOAD BALANCING ============== 67434.5 LDB: ============== END OF LOAD BALANCING =============== 67434.5 LDB: =============== DONE WITH MIGRATION ================ 67434.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67434.8 LDB: Largest compute 754 load 0.043254 is 14.6% of average load 0.295811 LDB: Average compute 0.010144 is 3.4% of average load 0.295811 LDB: TIME 67434.8 LOAD: AVG 0.295811 MAX 0.320817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67434.8 LOAD: AVG 0.295811 MAX 0.320817 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67434.8 LOAD: AVG 0.295811 MAX 0.311945 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67434.8 LDB: =============== DONE WITH MIGRATION ================ 67434.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48917500 282.939 50.9145 110.765 50.9145 -397.372 211.653 110.765 211.653 152.477 GPRESSURE: 48917500 274.177 -29.1269 150.815 -17.092 -315.684 141.801 -48.1925 187.396 96.669 PRESSAVG: 48917500 -15.1804 -71.8122 11.9992 -71.8122 36.6012 -27.0064 11.9992 -27.0064 21.326 GPRESSAVG: 48917500 -14.1311 -73.4464 12.0441 -71.387 37.1428 -27.1067 10.9429 -25.473 19.5285 TIMING: 48917500 CPU: 67435.6, 0.00839421/step Wall: 67435.6, 0.00839421/step, 2.52409 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48917500 1878.7575 10291.2818 6831.9487 94.3936 -67916.3013 -401.1034 0.0000 0.0000 22145.5903 -27075.4329 312.9505 -49221.0231 -26906.7557 310.5788 12.6815 18.3874 313128.6496 14.2489 14.1800 PRESSURE: 48918000 -150.268 -7.14252 -140.328 -7.14252 -158.099 -111.249 -140.328 -111.249 -267.473 GPRESSURE: 48918000 -150.191 117.535 -145.363 7.54231 -119.249 -288.578 -312.26 39.9149 -223.13 PRESSAVG: 48918000 4.65202 -9.50759 60.0244 -9.50759 -17.4448 -37.5085 60.0244 -37.5085 9.3359 GPRESSAVG: 48918000 2.82037 -7.24155 60.1952 -9.01375 -16.4345 -35.9695 62.1095 -37.6026 10.1368 TIMING: 48918000 CPU: 67439.8, 0.00836977/step Wall: 67439.8, 0.00836977/step, 2.51558 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48918000 1840.4045 10423.5485 6835.1478 74.7413 -67889.6447 -537.2677 0.0000 0.0000 21841.4227 -27411.6477 308.6522 -49253.0704 -27238.5197 309.5514 -191.9467 -164.1902 311593.4053 -1.1523 -1.1591 PRESSURE: 48918500 241.417 -556.733 -376.441 -556.733 15.0209 -224.833 -376.441 -224.833 707.513 GPRESSURE: 48918500 241.518 -585.733 -226.309 -437.862 212.774 -308.167 -264.486 -84.1878 620.026 PRESSAVG: 48918500 -32.8188 -11.3172 27.6495 -11.3172 25.8915 -35.801 27.6495 -35.801 8.84074 GPRESSAVG: 48918500 -32.1786 -10.8081 27.4253 -12.5957 27.4892 -35.4428 27.7437 -34.2351 8.27657 TIMING: 48918500 CPU: 67444, 0.00832553/step Wall: 67444, 0.00832553/step, 2.50113 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48918500 1905.4412 10264.0685 6880.3960 88.1165 -67614.9880 -436.7433 0.0000 0.0000 22003.1665 -26910.5426 310.9379 -48913.7090 -26739.6581 310.5787 321.3170 358.1058 312460.5928 0.6378 1.1957 LDB: ============= START OF LOAD BALANCING ============== 67447.9 LDB: ============== END OF LOAD BALANCING =============== 67447.9 LDB: =============== DONE WITH MIGRATION ================ 67447.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67448.2 LDB: Largest compute 754 load 0.045488 is 15.3% of average load 0.296990 LDB: Average compute 0.010180 is 3.4% of average load 0.296990 LDB: TIME 67448.2 LOAD: AVG 0.29699 MAX 0.319873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67448.2 LOAD: AVG 0.29699 MAX 0.319873 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67448.2 LOAD: AVG 0.29699 MAX 0.313059 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67448.2 LDB: =============== DONE WITH MIGRATION ================ 67448.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48919000 -862.622 45.9671 189.915 45.9671 -95.9733 -150.68 189.915 -150.68 -792.188 GPRESSURE: 48919000 -951.5 32.6488 156.713 141.036 -77.1945 -49.7641 156.514 -156.072 -664.649 PRESSAVG: 48919000 24.2883 -38.8443 -23.396 -38.8443 25.7516 29.8026 -23.396 29.8026 -10.4654 GPRESSAVG: 48919000 21.866 -40.1996 -21.2179 -38.4754 26.5972 30.8481 -24.0484 29.9876 -8.4155 TIMING: 48919000 CPU: 67448.2, 0.00834939/step Wall: 67448.2, 0.00834939/step, 2.50714 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48919000 1955.7091 10312.2514 6848.3627 86.8496 -67477.8097 -650.1126 0.0000 0.0000 22113.6001 -26811.1494 312.4984 -48924.7495 -26647.7226 311.7309 -583.5944 -564.4477 313329.9333 13.1915 13.3492 PRESSURE: 48919500 473.551 83.9558 36.9011 83.9558 403.819 31.7316 36.9011 31.7316 -196.876 GPRESSURE: 48919500 284.607 77.459 18.4469 165.092 454.595 94.5656 -11.4286 -21.6056 2.52278 PRESSAVG: 48919500 -22.3188 -54.979 -40.4291 -54.979 -2.41629 28.6152 -40.4291 28.6152 -7.84384 GPRESSAVG: 48919500 -22.7668 -55.0811 -40.7305 -54.9092 -2.68703 28.5533 -41.2537 28.6601 -8.57659 TIMING: 48919500 CPU: 67452.3, 0.00831821/step Wall: 67452.3, 0.00831821/step, 2.49662 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48919500 1878.7743 10295.8981 6885.7461 92.3909 -67512.4651 -735.9057 0.0000 0.0000 21952.8764 -27142.6850 310.2272 -49095.5613 -26970.0481 311.3874 226.8312 247.2416 310879.3958 -10.8596 -11.3435 WRITING COORDINATES TO DCD FILE AT STEP 48920000 WRITING COORDINATES TO RESTART FILE AT STEP 48920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48920000 -202.177 -218.154 -318.335 -218.154 -522.894 -214.445 -318.335 -214.445 -332.606 GPRESSURE: 48920000 -225.386 -175.172 -248.469 -248.551 -579.894 -377.269 -412.619 -51.9246 -283.817 PRESSAVG: 48920000 -37.7196 9.6433 -50.915 9.6433 8.30621 -83.7132 -50.915 -83.7132 3.14874 GPRESSAVG: 48920000 -39.2886 9.6725 -52.755 11.3266 8.73317 -84.2983 -51.0737 -84.8093 4.10811 TIMING: 48920000 CPU: 67456.5, 0.00838051/step Wall: 67456.5, 0.00838051/step, 2.51415 hours remaining, 3852.460938 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: 48920000 1850.2202 10321.7459 6820.4992 89.3483 -67535.3200 -612.2107 0.0000 0.0000 21816.8258 -27248.8912 308.3046 -49065.7170 -27074.6122 309.6623 -352.5591 -363.0324 313358.8152 -8.7549 -8.8158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48920000 LDB: ============= START OF LOAD BALANCING ============== 67461.2 LDB: ============== END OF LOAD BALANCING =============== 67461.3 LDB: =============== DONE WITH MIGRATION ================ 67461.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67461.6 LDB: Largest compute 754 load 0.044047 is 14.9% of average load 0.294881 LDB: Average compute 0.010150 is 3.4% of average load 0.294881 LDB: TIME 67461.6 LOAD: AVG 0.294881 MAX 0.316783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67461.6 LOAD: AVG 0.294881 MAX 0.316783 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67461.6 LOAD: AVG 0.294881 MAX 0.310998 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67461.6 LDB: =============== DONE WITH MIGRATION ================ 67461.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48920500 -248.601 174.833 -23.7545 174.833 -440.583 -223.914 -23.7545 -223.914 -502.848 GPRESSURE: 48920500 -176.352 304.549 -70.7417 217.455 -589.895 -193.04 105.34 -259.347 -380.167 PRESSAVG: 48920500 1.92382 22.8723 -63.1043 22.8723 -8.92268 44.1982 -63.1043 44.1982 8.04768 GPRESSAVG: 48920500 1.18656 23.2325 -62.4606 23.5957 -9.85895 42.2559 -63.6302 45.6755 8.44575 TIMING: 48920500 CPU: 67460.7, 0.00838644/step Wall: 67460.7, 0.00838644/step, 2.51477 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48920500 1841.5272 10322.1319 6830.3061 78.2280 -67631.6735 -584.9950 0.0000 0.0000 21899.0822 -27245.3931 309.4670 -49144.4753 -27077.3870 309.7202 -397.3439 -382.1381 312242.3009 0.3496 -0.0755 PRESSURE: 48921000 -308.534 -22.5684 12.7154 -22.5684 269.123 115.037 12.7154 115.037 -72.9751 GPRESSURE: 48921000 -408.381 184.53 -23.8896 -41.572 215.177 80.0898 31.0789 -0.205267 112.32 PRESSAVG: 48921000 40.9401 19.5986 -27.0762 19.5986 -107.62 -56.5074 -27.0762 -56.5074 -13.1317 GPRESSAVG: 48921000 40.9693 20.4943 -27.7117 17.0628 -107.598 -55.0853 -25.8486 -59.0855 -15.1138 TIMING: 48921000 CPU: 67464.8, 0.008289/step Wall: 67464.8, 0.008289/step, 2.4844 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48921000 1892.0827 10389.6305 6837.9930 84.9856 -67686.2135 -485.8603 0.0000 0.0000 22029.2710 -26938.1109 311.3068 -48967.3820 -26769.1590 309.6805 -37.4620 -26.9614 312624.3285 -26.6040 -27.2475 PRESSURE: 48921500 -676.506 -214.4 46.0391 -214.4 -722.737 195.58 46.0391 195.58 -207.042 GPRESSURE: 48921500 -702.28 -172.187 90.7324 -261.177 -656.805 139.203 -12.0856 95.2096 -226.473 PRESSAVG: 48921500 -15.9116 -29.8338 22.8968 -29.8338 -2.30313 -28.388 22.8968 -28.388 20.4833 GPRESSAVG: 48921500 -16.7098 -31.1623 24.538 -29.6898 -4.43424 -25.7775 24.0478 -27.9932 21.2325 TIMING: 48921500 CPU: 67469, 0.00828601/step Wall: 67469, 0.00828601/step, 2.48235 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48921500 1869.6432 10430.9324 6821.1804 81.7548 -67500.3556 -635.2145 0.0000 0.0000 22084.2351 -26847.8242 312.0835 -48932.0594 -26682.9836 311.4910 -535.4284 -528.5194 312735.7657 0.7562 0.0295 LDB: ============= START OF LOAD BALANCING ============== 67474.6 LDB: ============== END OF LOAD BALANCING =============== 67474.6 LDB: =============== DONE WITH MIGRATION ================ 67474.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67474.9 LDB: Largest compute 754 load 0.045508 is 15.4% of average load 0.295007 LDB: Average compute 0.010167 is 3.4% of average load 0.295007 LDB: TIME 67474.9 LOAD: AVG 0.295007 MAX 0.314549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67474.9 LOAD: AVG 0.295007 MAX 0.314549 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67474.9 LOAD: AVG 0.295007 MAX 0.310837 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67474.9 LDB: =============== DONE WITH MIGRATION ================ 67474.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48922000 549.351 -313.258 -2.58185 -313.258 -75.0251 55.9655 -2.58185 55.9655 -415.125 GPRESSURE: 48922000 433.199 -57.5091 -38.1979 -362.191 -131.128 -150.586 -25.346 65.3181 -289.257 PRESSAVG: 48922000 -20.5838 22.445 5.03751 22.445 -0.867753 22.8373 5.03751 22.8373 7.34045 GPRESSAVG: 48922000 -19.2668 20.5095 6.68767 23.7603 -2.6964 21.345 5.27855 22.4856 7.35324 TIMING: 48922000 CPU: 67473.2, 0.00839808/step Wall: 67473.2, 0.00839808/step, 2.51476 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48922000 1858.2631 10550.7800 6807.5871 83.3476 -67893.5298 -399.8344 0.0000 0.0000 21937.3777 -27056.0086 310.0082 -48993.3863 -26879.2132 311.4835 19.7338 4.2717 311666.8757 -4.7037 -4.8700 PRESSURE: 48922500 153.414 -211.838 290.327 -211.838 -468.14 254.372 290.327 254.372 139.948 GPRESSURE: 48922500 3.07012 -361.3 470.725 -306.869 -242.799 142.352 400.194 362.938 76.7672 PRESSAVG: 48922500 15.7124 55.913 19.2272 55.913 16.031 13.9364 19.2272 13.9364 3.83956 GPRESSAVG: 48922500 14.4229 57.0195 19.1299 54.4289 15.5065 13.331 18.453 13.5432 2.5998 TIMING: 48922500 CPU: 67477.4, 0.00834866/step Wall: 67477.4, 0.00834866/step, 2.4988 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48922500 1853.6815 10431.0039 6780.5120 75.7990 -67516.9231 -564.6484 0.0000 0.0000 22070.3239 -26870.2511 311.8869 -48940.5751 -26692.8129 311.2796 -58.2597 -54.3206 310788.0081 11.8610 10.8431 PRESSURE: 48923000 291.347 286.509 -52.7695 286.509 1015.54 -170.04 -52.7695 -170.04 289.956 GPRESSURE: 48923000 338.4 160.377 57.0393 224.131 909.213 -304.295 -107.107 -212.216 367.607 PRESSAVG: 48923000 -9.63958 59.4596 64.6302 59.4596 -15.2519 -56.0524 64.6302 -56.0524 -8.56436 GPRESSAVG: 48923000 -11.1531 58.0627 63.3192 58.3851 -17.8474 -58.8455 68.2036 -54.487 -8.17796 TIMING: 48923000 CPU: 67481.5, 0.00832501/step Wall: 67481.5, 0.00832502/step, 2.49057 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48923000 1842.8086 10236.2862 6875.9375 94.4827 -67771.8930 -410.0250 0.0000 0.0000 21863.3338 -27269.0693 308.9618 -49132.4031 -27091.8181 310.6948 532.2829 538.4067 311813.4247 -11.1519 -12.3928 PRESSURE: 48923500 180.289 155.08 -93.2407 155.08 133.243 -101.195 -93.2407 -101.195 -6.77149 GPRESSURE: 48923500 146.386 -53.5342 -197.73 70.604 246.718 -117.874 -141.016 -15.8934 -53.5939 PRESSAVG: 48923500 34.3397 54.8183 2.41656 54.8183 21.4901 3.1486 2.41656 3.1486 -5.8926 GPRESSAVG: 48923500 34.5262 55.1812 2.90446 56.1097 20.02 3.7764 0.559557 4.49259 -5.56972 TIMING: 48923500 CPU: 67485.7, 0.00835262/step Wall: 67485.7, 0.00835262/step, 2.49767 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48923500 1843.5929 10398.5686 6815.8747 79.3191 -67568.7526 -454.7495 0.0000 0.0000 21889.1672 -26996.9795 309.3269 -48886.1467 -26814.5580 310.5300 102.2535 113.1702 311240.4331 16.6457 16.3255 LDB: ============= START OF LOAD BALANCING ============== 67487.9 LDB: ============== END OF LOAD BALANCING =============== 67487.9 LDB: =============== DONE WITH MIGRATION ================ 67487.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67488.3 LDB: Largest compute 754 load 0.040817 is 13.8% of average load 0.296609 LDB: Average compute 0.010194 is 3.4% of average load 0.296609 LDB: TIME 67488.3 LOAD: AVG 0.296609 MAX 0.319313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67488.3 LOAD: AVG 0.296609 MAX 0.319313 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67488.3 LOAD: AVG 0.296609 MAX 0.312685 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67488.3 LDB: =============== DONE WITH MIGRATION ================ 67488.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48924000 -93.2115 -184.284 202.516 -184.284 331.278 190.766 202.516 190.766 -41.0488 GPRESSURE: 48924000 107.496 -164.419 92.0222 -239.796 358.944 84.1925 370.248 350.081 -176.437 PRESSAVG: 48924000 -5.20645 44.8823 -36.1281 44.8823 55.1565 13.8289 -36.1281 13.8289 33.6092 GPRESSAVG: 48924000 -3.73492 46.7752 -35.281 45.6703 53.8028 13.8511 -35.3091 13.9271 35.8055 TIMING: 48924000 CPU: 67489.9, 0.00839392/step Wall: 67489.9, 0.00839392/step, 2.50885 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48924000 1859.0748 10417.7359 6815.8614 108.8949 -67521.8034 -621.2307 0.0000 0.0000 21962.3109 -26979.1563 310.3605 -48941.4672 -26817.3835 310.9093 65.6726 96.6676 311408.1819 27.8531 28.6245 PRESSURE: 48924500 435.512 342.573 -103.276 342.573 276.009 -492.313 -103.276 -492.313 5.95738 GPRESSURE: 48924500 410.479 284.524 -78.4579 266.445 282.013 -268.705 -91.4391 -297.771 48.5978 PRESSAVG: 48924500 16.1522 -22.7248 -85.2325 -22.7248 -11.3677 -23.5638 -85.2325 -23.5638 22.63 GPRESSAVG: 48924500 14.345 -21.8268 -85.6255 -23.5368 -9.45897 -24.1974 -85.7188 -22.3908 21.7302 TIMING: 48924500 CPU: 67494.1, 0.00836688/step Wall: 67494.1, 0.00836688/step, 2.49961 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48924500 1863.8738 10396.8107 6815.5213 85.7869 -67755.4505 -458.9427 0.0000 0.0000 21878.4831 -27173.9174 309.1759 -49052.4006 -27002.4321 310.9755 239.1595 247.0300 312090.5696 9.1382 8.8721 WRITING COORDINATES TO DCD FILE AT STEP 48925000 WRITING COORDINATES TO RESTART FILE AT STEP 48925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48925000 31.8755 -45.5136 315.388 -45.5136 268.619 -269.78 315.388 -269.78 107.596 GPRESSURE: 48925000 121.524 -9.38001 248.934 -19.6994 372.935 -329.703 181.929 -234.142 -39.1258 PRESSAVG: 48925000 23.1302 42.2988 44.7032 42.2988 -50.1962 -79.8146 44.7032 -79.8146 16.7289 GPRESSAVG: 48925000 23.4641 42.9425 42.2652 45.3497 -50.0936 -80.2746 42.1846 -79.7986 17.7355 TIMING: 48925000 CPU: 67498.3, 0.00837989/step Wall: 67498.3, 0.00837989/step, 2.50233 hours remaining, 3852.460938 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: 48925000 1827.0421 10312.6397 6830.6063 75.5673 -67634.6926 -543.6202 0.0000 0.0000 21990.6499 -27141.8075 310.7610 -49132.4574 -26970.1661 309.7577 136.0301 151.7778 312369.7978 -3.4457 -2.9647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48925000 LDB: ============= START OF LOAD BALANCING ============== 67501.3 LDB: ============== END OF LOAD BALANCING =============== 67501.3 LDB: =============== DONE WITH MIGRATION ================ 67501.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67501.7 LDB: Largest compute 754 load 0.042603 is 14.3% of average load 0.297014 LDB: Average compute 0.010160 is 3.4% of average load 0.297014 LDB: TIME 67501.7 LOAD: AVG 0.297014 MAX 0.320664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67501.7 LOAD: AVG 0.297014 MAX 0.320664 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67501.7 LOAD: AVG 0.297014 MAX 0.313103 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67501.7 LDB: =============== DONE WITH MIGRATION ================ 67501.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48925500 650.355 273.931 88.4677 273.931 597.618 -99.8489 88.4677 -99.8489 120.873 GPRESSURE: 48925500 655.573 210.782 187.368 410.411 570.668 27.0567 234.604 27.0712 238.332 PRESSAVG: 48925500 41.5865 54.979 35.5016 54.979 -8.41383 -117.089 35.5016 -117.089 -2.25078 GPRESSAVG: 48925500 45.0657 53.8851 35.5658 54.3651 -9.76042 -116.174 37.0829 -116.415 -2.95765 TIMING: 48925500 CPU: 67502.4, 0.00834747/step Wall: 67502.4, 0.00834747/step, 2.49149 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48925500 1821.4832 10254.8168 6854.9798 81.9059 -67645.8620 -531.0709 0.0000 0.0000 21954.2287 -27209.5185 310.2463 -49163.7472 -27044.3909 310.5799 456.2820 488.1912 311442.4700 10.3073 10.7825 PRESSURE: 48926000 -167.465 394.156 186.838 394.156 -126.126 -101.798 186.838 -101.798 656.819 GPRESSURE: 48926000 -101.454 378.532 -30.4447 298.767 26.8932 -19.0592 153.067 -168.86 501.636 PRESSAVG: 48926000 3.40443 30.8733 -5.88869 30.8733 -19.1026 -43.7383 -5.88869 -43.7383 -15.8558 GPRESSAVG: 48926000 4.69552 32.3803 -6.28174 28.4092 -19.6158 -45.5567 -4.23698 -43.7441 -15.9462 TIMING: 48926000 CPU: 67506.6, 0.00839891/step Wall: 67506.6, 0.00839891/step, 2.50567 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48926000 1853.0925 10397.3135 6854.6924 79.2726 -67741.9499 -704.8611 0.0000 0.0000 21953.2770 -27309.1630 310.2328 -49262.4400 -27138.6601 310.1579 121.0762 142.3584 310483.7317 -10.5180 -10.2888 PRESSURE: 48926500 -394.802 -73.5533 -177.099 -73.5533 -572.558 -54.3931 -177.099 -54.3931 -96.9382 GPRESSURE: 48926500 -223.781 -60.8033 79.447 -133.902 -553.264 -117.962 -191.225 -131.495 -178.254 PRESSAVG: 48926500 35.6847 9.49536 -74.0023 9.49536 -29.745 -14.3546 -74.0023 -14.3546 29.1953 GPRESSAVG: 48926500 35.0076 9.77983 -75.1673 8.39041 -31.648 -13.5187 -73.8374 -12.7781 30.4925 TIMING: 48926500 CPU: 67510.8, 0.00838261/step Wall: 67510.8, 0.00838261/step, 2.49965 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48926500 1868.1781 10467.7953 6879.3772 92.5478 -67855.5702 -660.3989 0.0000 0.0000 22180.7474 -27027.3234 313.4473 -49208.0708 -26853.2601 311.5179 -354.7662 -318.4326 310846.2090 11.7117 11.2841 LDB: ============= START OF LOAD BALANCING ============== 67514.7 LDB: ============== END OF LOAD BALANCING =============== 67514.7 LDB: =============== DONE WITH MIGRATION ================ 67514.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67515.1 LDB: Largest compute 754 load 0.043697 is 14.7% of average load 0.296925 LDB: Average compute 0.010226 is 3.4% of average load 0.296925 LDB: TIME 67515.1 LOAD: AVG 0.296925 MAX 0.322709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67515.1 LOAD: AVG 0.296925 MAX 0.322709 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67515.1 LOAD: AVG 0.296925 MAX 0.312598 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67515.1 LDB: =============== DONE WITH MIGRATION ================ 67515.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48927000 -142.211 227.781 -33.1033 227.781 -778.265 31.2884 -33.1033 31.2884 688.831 GPRESSURE: 48927000 -239.25 387.411 40.0669 260.25 -479.961 178.804 -58.1145 312.236 480.93 PRESSAVG: 48927000 74.8847 -48.0412 12.3121 -48.0412 -84.1055 -21.2405 12.3121 -21.2405 -3.63119 GPRESSAVG: 48927000 75.703 -48.8658 12.447 -45.7327 -84.4023 -20.0564 9.7236 -20.2248 -5.11441 TIMING: 48927000 CPU: 67515, 0.00840402/step Wall: 67515, 0.00840402/step, 2.50486 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48927000 1838.6462 10427.8883 6828.3659 86.4363 -67688.0948 -724.0054 0.0000 0.0000 21889.9332 -27340.8304 309.3377 -49230.7635 -27175.5438 311.1991 -77.2149 -79.4270 311329.3183 -4.2840 -4.6046 PRESSURE: 48927500 -273.471 28.2082 -292.425 28.2082 93.781 111.975 -292.425 111.975 305.807 GPRESSURE: 48927500 -263.387 130.047 -250.386 109.995 275.86 142.737 -2.50579 206.468 188.549 PRESSAVG: 48927500 45.8561 -12.4475 10.3994 -12.4475 6.6952 -10.7592 10.3994 -10.7592 4.20088 GPRESSAVG: 48927500 44.5131 -15.2621 10.7964 -14.7053 6.34526 -11.3262 11.4805 -11.3993 5.01301 TIMING: 48927500 CPU: 67519.2, 0.00835481/step Wall: 67519.2, 0.00835481/step, 2.48904 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48927500 1842.0364 10338.2191 6821.7108 89.8743 -67671.4037 -727.6416 0.0000 0.0000 21953.8864 -27353.3183 310.2415 -49307.2047 -27175.9654 310.2212 42.0390 67.0073 312298.3372 18.9174 18.6238 PRESSURE: 48928000 145.701 -506.282 301.34 -506.282 -309.172 -98.5773 301.34 -98.5773 -73.8044 GPRESSURE: 48928000 177.174 -513.562 344.336 -355.233 -169.552 -40.5825 44.9293 -123.516 -161.554 PRESSAVG: 48928000 11.4477 45.2355 -48.3333 45.2355 -13.9412 -30.4853 -48.3333 -30.4853 -7.61851 GPRESSAVG: 48928000 11.1439 45.6459 -48.8057 44.7497 -14.5895 -28.9184 -49.3536 -29.7133 -7.50237 TIMING: 48928000 CPU: 67523.4, 0.0083685/step Wall: 67523.4, 0.0083685/step, 2.49195 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48928000 1915.1535 10382.8874 6789.4566 89.2981 -67758.1106 -698.6641 0.0000 0.0000 21710.6747 -27569.3044 306.8045 -49279.9791 -27403.2120 309.9680 -79.0917 -51.3107 311223.7884 -3.3707 -3.6493 LDB: ============= START OF LOAD BALANCING ============== 67528.1 LDB: ============== END OF LOAD BALANCING =============== 67528.1 LDB: =============== DONE WITH MIGRATION ================ 67528.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67528.5 LDB: Largest compute 754 load 0.043831 is 14.7% of average load 0.297233 LDB: Average compute 0.010188 is 3.4% of average load 0.297233 LDB: TIME 67528.5 LOAD: AVG 0.297233 MAX 0.326626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67528.5 LOAD: AVG 0.297233 MAX 0.326626 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67528.5 LOAD: AVG 0.297233 MAX 0.313309 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67528.5 LDB: =============== DONE WITH MIGRATION ================ 67528.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48928500 -885.47 50.9311 33.8858 50.9311 114.255 193.333 33.8858 193.333 13.3207 GPRESSURE: 48928500 -603.177 -128.369 38.3833 -41.8355 12.0514 52.1493 -76.6243 226.87 -23.9893 PRESSAVG: 48928500 -1.46518 -20.4993 -2.89495 -20.4993 52.0573 25.3641 -2.89495 25.3641 11.1683 GPRESSAVG: 48928500 -2.25051 -21.5534 -3.1009 -19.6699 52.2002 24.6458 -0.816822 25.9745 11.6782 TIMING: 48928500 CPU: 67527.6, 0.00836431/step Wall: 67527.6, 0.00836431/step, 2.48954 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48928500 1861.9186 10336.5599 6817.5770 86.1402 -67730.0267 -523.2412 0.0000 0.0000 21913.7079 -27237.3642 309.6737 -49151.0721 -27061.4645 309.4126 -252.6314 -205.0384 311995.7284 20.5868 20.5426 PRESSURE: 48929000 -311.778 237.51 198.433 237.51 -424.83 254.304 198.433 254.304 -764.043 GPRESSURE: 48929000 -173.723 303.407 55.8524 74.901 -439.299 352.64 175.701 96.3343 -772.345 PRESSAVG: 48929000 -25.3353 52.5352 -3.62153 52.5352 -3.72906 54.8438 -3.62153 54.8438 30.2138 GPRESSAVG: 48929000 -26.2672 54.3591 -3.16679 51.6033 -5.1921 55.7471 -3.37761 52.2374 28.2939 TIMING: 48929000 CPU: 67531.7, 0.00831003/step Wall: 67531.7, 0.00831003/step, 2.47223 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48929000 1836.7968 10482.8010 6852.7033 81.6122 -67963.8886 -478.8959 0.0000 0.0000 21988.4727 -27200.3985 310.7302 -49188.8712 -27025.7444 309.4959 -500.2171 -461.7891 311909.8369 0.3831 -1.0551 PRESSURE: 48929500 -340.981 -190.665 -74.0539 -190.665 58.2167 -101.998 -74.0539 -101.998 55.8113 GPRESSURE: 48929500 -214.662 -146.05 -145.644 -109.895 18.3151 -2.9461 -98.805 -243.358 0.427317 PRESSAVG: 48929500 14.3012 71.4943 10.4007 71.4943 -30.3457 40.5876 10.4007 40.5876 3.99302 GPRESSAVG: 48929500 14.8609 72.3174 12.6471 72.8807 -30.0249 40.8462 8.47315 39.5229 5.56647 TIMING: 48929500 CPU: 67535.9, 0.00835674/step Wall: 67535.9, 0.00835674/step, 2.48497 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48929500 1865.5635 10500.4285 6899.7030 93.0378 -67648.6875 -732.3990 0.0000 0.0000 21897.0223 -27125.3314 309.4379 -49022.3536 -26956.2967 311.4392 -75.6509 -65.3065 311195.0459 -4.0172 -3.1992 LDB: ============= START OF LOAD BALANCING ============== 67541.5 LDB: ============== END OF LOAD BALANCING =============== 67541.5 LDB: =============== DONE WITH MIGRATION ================ 67541.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67541.8 LDB: Largest compute 754 load 0.043967 is 14.8% of average load 0.297407 LDB: Average compute 0.010207 is 3.4% of average load 0.297407 LDB: TIME 67541.8 LOAD: AVG 0.297407 MAX 0.318802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67541.8 LOAD: AVG 0.297407 MAX 0.318802 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67541.8 LOAD: AVG 0.297407 MAX 0.313619 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67541.8 LDB: =============== DONE WITH MIGRATION ================ 67541.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48930000 WRITING COORDINATES TO RESTART FILE AT STEP 48930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48930000 144.372 61.1418 94.2111 61.1418 -140.621 104.245 94.2111 104.245 711.772 GPRESSURE: 48930000 74.0564 151.949 181.844 -101.707 69.0153 86.2194 91.5067 106.776 607.924 PRESSAVG: 48930000 -26.3548 70.7498 62.677 70.7498 43.7629 -2.1289 62.677 -2.1289 -14.5555 GPRESSAVG: 48930000 -26.8929 69.2663 60.768 70.7905 46.8968 -1.7058 63.5962 -1.9715 -14.8712 TIMING: 48930000 CPU: 67540.1, 0.00842581/step Wall: 67540.1, 0.00842581/step, 2.50434 hours remaining, 3852.460938 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: 48930000 1846.6861 10353.0014 6862.4102 84.3801 -67250.1810 -893.3574 0.0000 0.0000 21965.6444 -27031.4161 310.4076 -48997.0605 -26853.3248 311.4670 238.5076 250.3320 312005.3260 0.9508 1.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48930000 PRESSURE: 48930500 527.741 -332.499 -200.078 -332.499 633.756 -165.397 -200.078 -165.397 274.121 GPRESSURE: 48930500 536.405 -56.9855 -244.139 -182.218 678.054 -52.8053 160.391 -58.4599 275.828 PRESSAVG: 48930500 8.16677 21.4718 -19.5151 21.4718 11.3299 26.499 -19.5151 26.499 -0.905932 GPRESSAVG: 48930500 8.80486 24.0406 -20.1751 20.5728 12.0828 24.7002 -18.5028 26.0716 0.417558 TIMING: 48930500 CPU: 67544.3, 0.0083453/step Wall: 67544.3, 0.0083453/step, 2.47925 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48930500 1831.9134 10369.9980 6763.9817 75.2861 -68191.8706 -243.5073 0.0000 0.0000 22184.6303 -27209.5685 313.5022 -49394.1988 -27031.1797 310.7696 478.5392 496.7628 311325.1083 6.1969 7.1017 PRESSURE: 48931000 -224.778 231.28 -172.258 231.28 -124.406 251.347 -172.258 251.347 252.944 GPRESSURE: 48931000 -138.15 236.075 -53.5441 99.3737 -44.5239 196.205 -83.4759 242.574 130.412 PRESSAVG: 48931000 28.5382 63.9513 17.3172 63.9513 -27.6511 -23.4556 17.3172 -23.4556 1.55246 GPRESSAVG: 48931000 29.591 65.6094 16.67 64.0146 -29.0765 -24.6937 19.0848 -24.4132 0.607225 TIMING: 48931000 CPU: 67548.5, 0.0083773/step Wall: 67548.5, 0.0083773/step, 2.48759 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48931000 1863.8524 10521.5433 6807.7135 83.6990 -68084.4165 -470.7942 0.0000 0.0000 22008.7588 -27269.6437 311.0169 -49278.4025 -27109.1311 311.0126 -32.0801 -17.4206 311023.6017 0.8132 0.3739 PRESSURE: 48931500 -384.953 -341.415 218.608 -341.415 -99.5551 219.566 218.608 219.566 282.033 GPRESSURE: 48931500 -447.965 -201.34 166.625 -288.841 -50.3259 175.446 226.31 214.273 297.796 PRESSAVG: 48931500 -38.9623 16.3247 -21.4247 16.3247 23.6419 -91.919 -21.4247 -91.919 28.6787 GPRESSAVG: 48931500 -38.5972 14.4502 -20.3218 16.941 24.8421 -91.323 -23.4487 -90.0888 28.5085 TIMING: 48931500 CPU: 67552.7, 0.00838849/step Wall: 67552.7, 0.00838849/step, 2.48975 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48931500 1896.6243 10337.7224 6804.8291 92.6258 -67722.3425 -601.7598 0.0000 0.0000 21965.9737 -27226.3271 310.4123 -49192.3008 -27052.8904 310.9340 -67.4915 -66.8316 311924.7718 4.4528 4.9178 LDB: ============= START OF LOAD BALANCING ============== 67554.9 LDB: ============== END OF LOAD BALANCING =============== 67554.9 LDB: =============== DONE WITH MIGRATION ================ 67554.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67555.2 LDB: Largest compute 754 load 0.042463 is 14.3% of average load 0.296642 LDB: Average compute 0.010179 is 3.4% of average load 0.296642 LDB: TIME 67555.3 LOAD: AVG 0.296642 MAX 0.318053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67555.3 LOAD: AVG 0.296642 MAX 0.318053 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67555.3 LOAD: AVG 0.296642 MAX 0.312896 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67555.3 LDB: =============== DONE WITH MIGRATION ================ 67555.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48932000 374.501 -159.128 -257.486 -159.128 246.223 -137.346 -257.486 -137.346 492.333 GPRESSURE: 48932000 428.514 -227.212 -157.991 -76.9596 309.605 -164.025 -348.815 66.0549 392.55 PRESSAVG: 48932000 22.2754 -2.46968 -10.7197 -2.46968 -97.1963 13.936 -10.7197 13.936 -3.07635 GPRESSAVG: 48932000 21.0711 -4.87043 -10.0614 -2.13973 -97.5924 16.038 -11.1484 12.9263 -1.19451 TIMING: 48932000 CPU: 67556.9, 0.00835336/step Wall: 67556.9, 0.00835336/step, 2.47816 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48932000 1838.4043 10365.7825 6844.1350 84.7465 -67805.1413 -506.2762 0.0000 0.0000 21856.2058 -27322.1433 308.8611 -49178.3490 -27161.7777 311.5792 371.0189 376.8896 310962.0710 -25.9991 -25.9053 PRESSURE: 48932500 -274.66 -129.493 -83.6406 -129.493 116.181 319.232 -83.6406 319.232 -717.02 GPRESSURE: 48932500 -326.178 -281.604 -196.214 -48.3848 214.378 344.122 105.248 361.681 -588.603 PRESSAVG: 48932500 40.4919 34.4653 -42.1996 34.4653 11.6995 -53.8972 -42.1996 -53.8972 4.43675 GPRESSAVG: 48932500 40.2457 34.3092 -42.4394 32.7809 11.168 -55.2529 -39.8663 -53.8437 5.41158 TIMING: 48932500 CPU: 67561, 0.008359/step Wall: 67561, 0.008359/step, 2.47868 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48932500 1824.5844 10271.1424 6853.3689 89.2581 -67664.6462 -766.7133 0.0000 0.0000 21749.4598 -27643.5459 307.3526 -49393.0057 -27467.7273 309.7556 -291.8332 -233.4674 311347.3290 18.8760 18.9418 PRESSURE: 48933000 149.566 -97.2552 235.974 -97.2552 358.99 -6.73175 235.974 -6.73175 198.07 GPRESSURE: 48933000 60.8366 -68.305 137.053 -122.182 424.481 1.57954 236.494 -13.2707 315.693 PRESSAVG: 48933000 59.0601 46.9909 32.6382 46.9909 -25.4504 24.6974 32.6382 24.6974 -24.104 GPRESSAVG: 48933000 60.4383 48.8513 33.1209 48.6983 -26.118 27.122 32.9108 22.3437 -22.8395 TIMING: 48933000 CPU: 67565.2, 0.00835121/step Wall: 67565.2, 0.00835121/step, 2.47521 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48933000 1816.5175 10257.2866 6780.2574 79.9317 -67645.8024 -771.5322 0.0000 0.0000 21884.1579 -27599.1834 309.2561 -49483.3413 -27416.7454 308.4973 235.5420 267.0034 310370.8846 3.1686 3.8269 LDB: ============= START OF LOAD BALANCING ============== 67568.3 LDB: ============== END OF LOAD BALANCING =============== 67568.3 LDB: =============== DONE WITH MIGRATION ================ 67568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67568.6 LDB: Largest compute 754 load 0.044429 is 15.0% of average load 0.296896 LDB: Average compute 0.010198 is 3.4% of average load 0.296896 LDB: TIME 67568.6 LOAD: AVG 0.296896 MAX 0.319234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67568.6 LOAD: AVG 0.296896 MAX 0.319234 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67568.6 LOAD: AVG 0.296896 MAX 0.313028 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67568.6 LDB: =============== DONE WITH MIGRATION ================ 67568.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48933500 31.5316 -31.5523 20.4933 -31.5523 37.077 -240.28 20.4933 -240.28 85.8003 GPRESSURE: 48933500 183.315 16.1617 125.964 -134.518 22.0635 -83.4764 66.0455 -92.927 9.33757 PRESSAVG: 48933500 3.15109 16.864 0.702018 16.864 -19.7815 -8.23764 0.702018 -8.23764 -26.9388 GPRESSAVG: 48933500 3.63041 15.6343 0.634809 17.9155 -20.2252 -7.93243 2.08762 -8.54812 -27.3887 TIMING: 48933500 CPU: 67569.4, 0.00837092/step Wall: 67569.4, 0.00837092/step, 2.47989 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48933500 1874.5789 10288.2926 6771.0792 72.3382 -67873.8514 -598.0071 0.0000 0.0000 21821.7136 -27643.8561 308.3737 -49465.5697 -27477.6345 308.1384 51.4696 71.5719 311441.7815 -14.5231 -14.6612 PRESSURE: 48934000 -20.9868 75.4979 350.249 75.4979 -116.574 -7.40518 350.249 -7.40518 100.213 GPRESSURE: 48934000 45.2794 98.7948 303 46.2207 9.28573 -54.3655 273.091 110.715 -14.7233 PRESSAVG: 48934000 82.045 63.8153 -12.5821 63.8153 -107.744 14.5504 -12.5821 14.5504 -22.2752 GPRESSAVG: 48934000 83.101 63.3045 -15.689 62.3427 -108.685 14.17 -13.2882 13.8069 -21.6988 TIMING: 48934000 CPU: 67573.6, 0.00837616/step Wall: 67573.6, 0.00837616/step, 2.48027 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48934000 1853.7234 10315.1939 6834.4417 82.6552 -68079.0685 -378.2083 0.0000 0.0000 21941.7408 -27429.5219 310.0698 -49371.2627 -27248.5475 308.2708 -12.4494 13.2806 311524.5016 -15.9915 -15.7610 PRESSURE: 48934500 59.1537 490.282 -325.841 490.282 -217.667 239.696 -325.841 239.696 56.9032 GPRESSURE: 48934500 278.006 392.016 -330.281 467.351 -185.81 279.936 -393.021 242.539 -187.338 PRESSAVG: 48934500 61.5219 81.0272 -53.1534 81.0272 -26.0096 -2.96337 -53.1534 -2.96337 -14.8527 GPRESSAVG: 48934500 61.6758 82.0636 -52.6822 79.465 -24.7265 -1.91807 -53.954 -2.79327 -14.884 TIMING: 48934500 CPU: 67577.8, 0.00837315/step Wall: 67577.8, 0.00837315/step, 2.47822 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48934500 1888.3360 10318.0170 6787.3292 86.5361 -67811.2921 -644.9788 0.0000 0.0000 21735.6650 -27640.3875 307.1577 -49376.0525 -27473.4049 308.5264 -33.8700 -31.7141 311531.2797 6.8865 7.3551 LDB: ============= START OF LOAD BALANCING ============== 67581.7 LDB: ============== END OF LOAD BALANCING =============== 67581.7 LDB: =============== DONE WITH MIGRATION ================ 67581.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67582 LDB: Largest compute 952 load 0.048492 is 16.4% of average load 0.296155 LDB: Average compute 0.010192 is 3.4% of average load 0.296155 LDB: TIME 67582 LOAD: AVG 0.296155 MAX 0.324341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67582 LOAD: AVG 0.296155 MAX 0.324341 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67582 LOAD: AVG 0.296155 MAX 0.311789 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67582 LDB: =============== DONE WITH MIGRATION ================ 67582 Info: useSync: 1 useProxySync: 0 PRESSURE: 48935000 15.1074 -256.931 26.1734 -256.931 218.763 136.263 26.1734 136.263 646.592 GPRESSURE: 48935000 52.1918 -180.451 -67.9453 -50.6605 201.047 74.8128 -209.837 235.476 625.392 PRESSAVG: 48935000 -15.4811 106.752 -38.1597 106.752 -54.6527 5.98473 -38.1597 5.98473 7.07862 GPRESSAVG: 48935000 -17.2441 109.006 -37.6715 107.049 -56.0659 5.19993 -37.4976 5.34163 6.68072 TIMING: 48935000 CPU: 67582, 0.00842736/step Wall: 67582, 0.00842736/step, 2.49309 hours remaining, 3852.460938 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: 48935000 1881.3886 10256.4905 6819.9175 76.1538 -68026.1638 -423.9451 0.0000 0.0000 21822.7122 -27593.4464 308.3878 -49416.1586 -27417.4480 308.3058 293.4876 292.8771 310545.1397 -21.0184 -22.2098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48935000 WRITING COORDINATES TO DCD FILE AT STEP 48935000 WRITING COORDINATES TO RESTART FILE AT STEP 48935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48935500 77.8524 -181.572 -137.454 -181.572 271.817 626.192 -137.454 626.192 555.063 GPRESSURE: 48935500 177.098 -131.392 -11.9561 -145.135 175.007 665.23 -155.05 549.511 617.104 PRESSAVG: 48935500 59.4744 50.4448 -28.6316 50.4448 -82.3282 43.8608 -28.6316 43.8608 14.887 GPRESSAVG: 48935500 59.8642 49.4568 -27.1436 51.9859 -82.8881 43.7284 -27.5809 44.3017 13.961 TIMING: 48935500 CPU: 67586.2, 0.00838028/step Wall: 67586.2, 0.00838028/step, 2.478 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48935500 1898.9259 10289.2015 6799.1490 79.0750 -67810.9590 -534.0842 0.0000 0.0000 21959.3037 -27319.3882 310.3180 -49278.6919 -27141.2247 310.0389 301.5777 323.0696 310524.3736 -2.6556 -3.0210 PRESSURE: 48936000 -195.212 440.428 348.666 440.428 -348.652 308.571 348.666 308.571 290.698 GPRESSURE: 48936000 -28.0296 275.472 352.147 490.656 -434.622 254.304 228.042 133.264 161.967 PRESSAVG: 48936000 89.072 77.0839 -51.827 77.0839 -121.115 50.7975 -51.827 50.7975 -13.8192 GPRESSAVG: 48936000 88.642 78.5585 -54.0777 74.0675 -119.59 50.5285 -52.1366 51.1684 -13.8183 TIMING: 48936000 CPU: 67590.4, 0.0083976/step Wall: 67590.4, 0.0083976/step, 2.48196 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48936000 1853.0386 10441.9974 6730.0934 87.8663 -67929.6821 -519.9422 0.0000 0.0000 22062.4786 -27274.1500 311.7760 -49336.6285 -27103.2367 310.8517 -84.3885 -100.2283 311956.2545 -15.2873 -14.9219 LDB: ============= START OF LOAD BALANCING ============== 67595.1 LDB: ============== END OF LOAD BALANCING =============== 67595.1 LDB: =============== DONE WITH MIGRATION ================ 67595.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67595.4 LDB: Largest compute 952 load 0.043258 is 14.6% of average load 0.297218 LDB: Average compute 0.010204 is 3.4% of average load 0.297218 LDB: TIME 67595.4 LOAD: AVG 0.297218 MAX 0.322704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67595.5 LOAD: AVG 0.297218 MAX 0.322704 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67595.5 LOAD: AVG 0.297218 MAX 0.312766 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67595.5 LDB: =============== DONE WITH MIGRATION ================ 67595.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48936500 240.665 -234.682 -215.94 -234.682 462.944 195.476 -215.94 195.476 309.324 GPRESSURE: 48936500 258.343 -90.5376 -161.543 -212.645 427.346 165.513 -104.142 66.5193 297.029 PRESSAVG: 48936500 39.0914 57.6567 35.9628 57.6567 9.82926 36.3971 35.9628 36.3971 7.69418 GPRESSAVG: 48936500 38.3624 56.8358 35.7245 57.9609 8.71775 37.8461 34.3606 38.746 8.87021 TIMING: 48936500 CPU: 67594.6, 0.00837947/step Wall: 67594.6, 0.00837947/step, 2.47544 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48936500 1861.5034 10432.3415 6837.4272 83.4372 -67800.9230 -577.0783 0.0000 0.0000 22090.3841 -27072.9079 312.1704 -49163.2920 -26904.9960 312.5440 337.6447 327.5725 311028.9387 18.8716 18.6501 PRESSURE: 48937000 257.972 174.493 -0.912923 174.493 218.166 41.219 -0.912923 41.219 -220.64 GPRESSURE: 48937000 273.222 227.962 107.145 91.7974 244.14 45.4924 62.2208 152.679 -213.212 PRESSAVG: 48937000 39.0053 67.5893 -3.28536 67.5893 -21.1887 -16.219 -3.28536 -16.219 45.0932 GPRESSAVG: 48937000 40.1052 67.3961 -3.64875 68.028 -19.9957 -17.1897 -2.85715 -16.2047 43.5567 TIMING: 48937000 CPU: 67598.7, 0.00835748/step Wall: 67598.7, 0.00835748/step, 2.46778 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48937000 1877.8294 10331.0992 6814.6225 92.1418 -67963.7922 -408.0600 0.0000 0.0000 21936.9751 -27319.1843 310.0025 -49256.1593 -27142.4192 311.3118 85.1661 101.3832 311192.9469 20.9699 21.2221 PRESSURE: 48937500 496.5 -210.162 80.5802 -210.162 322.817 -386.794 80.5802 -386.794 -84.1237 GPRESSURE: 48937500 409.68 -71.1556 21.5127 -95.4464 390.735 -419.403 -97.8162 -220.708 48.1792 PRESSAVG: 48937500 36.5637 57.8736 14.0579 57.8736 -39.5227 -17.3859 14.0579 -17.3859 13.9471 GPRESSAVG: 48937500 34.1606 58.7396 14.115 57.8867 -40.2942 -16.0774 14.248 -18.3961 15.2548 TIMING: 48937500 CPU: 67603, 0.00842317/step Wall: 67603, 0.00842317/step, 2.486 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48937500 1829.0547 10349.5497 6819.0807 83.1219 -67863.6509 -529.4619 0.0000 0.0000 21614.5887 -27697.7171 305.4467 -49312.3059 -27531.6859 309.7688 245.0642 282.8647 311203.5772 3.6627 3.0404 LDB: ============= START OF LOAD BALANCING ============== 67608.5 LDB: ============== END OF LOAD BALANCING =============== 67608.5 LDB: =============== DONE WITH MIGRATION ================ 67608.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67608.9 LDB: Largest compute 754 load 0.042219 is 14.3% of average load 0.296000 LDB: Average compute 0.010198 is 3.4% of average load 0.296000 LDB: TIME 67608.9 LOAD: AVG 0.296 MAX 0.316757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67608.9 LOAD: AVG 0.296 MAX 0.316757 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67608.9 LOAD: AVG 0.296 MAX 0.312157 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67608.9 LDB: =============== DONE WITH MIGRATION ================ 67608.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48938000 -173.693 -235.357 -144.982 -235.357 308.101 239.879 -144.982 239.879 260.999 GPRESSURE: 48938000 -232.165 -230.027 -50.968 -136.458 404.758 170.348 -159.965 7.66834 232.465 PRESSAVG: 48938000 17.2701 -17.9315 -54.0588 -17.9315 0.724903 -32.5895 -54.0588 -32.5895 -1.32853 GPRESSAVG: 48938000 17.1492 -16.9695 -54.8075 -18.136 0.895493 -31.4997 -53.1266 -34.4711 -1.80814 TIMING: 48938000 CPU: 67607.2, 0.00840664/step Wall: 67607.2, 0.00840664/step, 2.47996 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48938000 1840.0187 10284.2134 6773.9149 80.7719 -67865.3832 -553.9790 0.0000 0.0000 21825.6876 -27614.7557 308.4298 -49440.4433 -27445.5736 307.6737 131.8024 135.0194 311025.3326 5.5555 5.4122 PRESSURE: 48938500 -157.754 -1.95209 482.492 -1.95209 -40.4153 48.9831 482.492 48.9831 -336.916 GPRESSURE: 48938500 -97.4861 -97.0441 449.724 -120.576 -135.819 114.35 371.825 286.713 -250.236 PRESSAVG: 48938500 14.6596 18.1361 50.8797 18.1361 -33.2105 34.093 50.8797 34.093 -49.4357 GPRESSAVG: 48938500 13.7224 14.2349 51.8228 18.8688 -32.9589 34.2703 49.1299 37.9191 -49.306 TIMING: 48938500 CPU: 67611.3, 0.0083581/step Wall: 67611.3, 0.0083581/step, 2.46448 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48938500 1842.8731 10330.7969 6810.0056 68.7092 -67539.6946 -901.0926 0.0000 0.0000 21964.7198 -27423.6827 310.3945 -49388.4025 -27254.6247 308.5251 -178.3619 -161.1802 311017.4539 -22.6622 -22.8475 PRESSURE: 48939000 -691.941 -77.4482 381.434 -77.4482 -678.443 17.3845 381.434 17.3845 -482.706 GPRESSURE: 48939000 -726.347 -49.8985 460.496 -85.6002 -705.334 81.5598 350.221 154.14 -367.193 PRESSAVG: 48939000 -35.6404 10.2213 62.0729 10.2213 56.9672 -32.5512 62.0729 -32.5512 11.6091 GPRESSAVG: 48939000 -34.5024 11.5724 61.6196 11.3555 57.2997 -31.4364 63.221 -35.2572 10.9332 TIMING: 48939000 CPU: 67615.5, 0.00837244/step Wall: 67615.5, 0.00837244/step, 2.46754 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48939000 1885.7292 10411.4953 6864.0528 81.2907 -67721.2815 -660.3203 0.0000 0.0000 21716.2508 -27422.7831 306.8833 -49139.0339 -27244.8962 308.7482 -617.6970 -599.6242 312383.2667 10.9787 11.2435 PRESSURE: 48939500 -756.193 194.275 501.36 194.275 -62.1444 77.1088 501.36 77.1088 -125.423 GPRESSURE: 48939500 -626.674 83.3199 533.273 378.89 -79.2954 -15.0351 413.79 60.9251 -238.673 PRESSAVG: 48939500 -20.8844 2.86105 95.1926 2.86105 66.8832 -2.21306 95.1926 -2.21306 16.6284 GPRESSAVG: 48939500 -18.2372 1.2312 95.6044 2.54656 66.0443 -2.77504 95.1255 -0.165165 16.8171 TIMING: 48939500 CPU: 67619.7, 0.00841962/step Wall: 67619.7, 0.00841962/step, 2.48028 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48939500 1872.0280 10486.7453 6756.6772 78.2124 -68077.2958 -559.4688 0.0000 0.0000 22049.7186 -27393.3832 311.5957 -49443.1018 -27225.0288 309.6290 -314.5867 -314.8808 310023.0630 20.8757 21.5414 LDB: ============= START OF LOAD BALANCING ============== 67622 LDB: ============== END OF LOAD BALANCING =============== 67622 LDB: =============== DONE WITH MIGRATION ================ 67622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67622.3 LDB: Largest compute 952 load 0.041680 is 14.0% of average load 0.297897 LDB: Average compute 0.010231 is 3.4% of average load 0.297897 LDB: TIME 67622.3 LOAD: AVG 0.297897 MAX 0.323082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67622.3 LOAD: AVG 0.297897 MAX 0.323082 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67622.3 LOAD: AVG 0.297897 MAX 0.314159 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67622.3 LDB: =============== DONE WITH MIGRATION ================ 67622.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48940000 -416.087 88.8204 581.944 88.8204 48.1481 34.8066 581.944 34.8066 -549.043 GPRESSURE: 48940000 -293.522 -8.90917 538.003 157.868 -46.0392 53.8782 187.319 167.562 -562.454 PRESSAVG: 48940000 -32.0278 31.6418 107.552 31.6418 40.5164 47.9321 107.552 47.9321 -12.5503 GPRESSAVG: 48940000 -33.0965 30.7415 105.836 31.7774 39.7204 48.0496 108.248 46.4229 -13.0774 TIMING: 48940000 CPU: 67623.9, 0.00842325/step Wall: 67623.9, 0.00842325/step, 2.48018 hours remaining, 3852.460938 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: 48940000 1894.2224 10423.3679 6804.2787 84.0992 -67946.9527 -564.3406 0.0000 0.0000 21790.6994 -27514.6258 307.9354 -49305.3252 -27350.9693 309.6525 -305.6607 -300.6718 311047.3698 -1.3539 -2.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48940000 WRITING COORDINATES TO DCD FILE AT STEP 48940000 WRITING COORDINATES TO RESTART FILE AT STEP 48940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48940500 -234.203 10.3873 165.911 10.3873 -94.8228 -35.8104 165.911 -35.8104 -161.761 GPRESSURE: 48940500 -195.199 3.88029 70.838 13.5963 67.9108 147.954 -1.34813 -15.0495 -276.017 PRESSAVG: 48940500 70.9781 31.439 27.2626 31.439 -32.838 30.2938 27.2626 30.2938 -9.01403 GPRESSAVG: 48940500 71.5908 31.7401 27.8079 29.5957 -33.1543 31.4367 25.7301 29.3503 -8.65212 TIMING: 48940500 CPU: 67628.1, 0.00841684/step Wall: 67628.1, 0.00841684/step, 2.47712 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48940500 1840.9386 10269.6994 6815.7306 70.8626 -67738.1760 -583.4755 0.0000 0.0000 21867.3026 -27457.1175 309.0179 -49324.4202 -27298.5550 309.2284 -163.5956 -134.4351 310729.0919 9.7087 9.9281 PRESSURE: 48941000 -457.4 165.133 -148.265 165.133 -154.502 -288.564 -148.265 -288.564 503.637 GPRESSURE: 48941000 -409.111 178.881 60.5978 159.096 -89.853 -229.601 -19.1794 23.011 400.916 PRESSAVG: 48941000 3.09265 45.3924 34.9379 45.3924 14.4133 -33.342 34.9379 -33.342 -4.44342 GPRESSAVG: 48941000 3.12523 45.9406 36.9587 44.7716 14.7419 -33.9215 36.4336 -32.6918 -3.19612 TIMING: 48941000 CPU: 67632.3, 0.00835207/step Wall: 67632.3, 0.00835207/step, 2.4569 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48941000 1826.6215 10283.5274 6842.1416 80.5237 -67643.1382 -726.1736 0.0000 0.0000 21948.7716 -27387.7258 310.1692 -49336.4974 -27211.1048 309.0170 -36.0885 -32.6827 310546.0262 4.3542 4.8903 LDB: ============= START OF LOAD BALANCING ============== 67635.4 LDB: ============== END OF LOAD BALANCING =============== 67635.4 LDB: =============== DONE WITH MIGRATION ================ 67635.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67635.7 LDB: Largest compute 130 load 0.040817 is 13.8% of average load 0.295679 LDB: Average compute 0.010169 is 3.4% of average load 0.295679 LDB: TIME 67635.7 LOAD: AVG 0.295679 MAX 0.313316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67635.7 LOAD: AVG 0.295679 MAX 0.313316 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67635.7 LOAD: AVG 0.295679 MAX 0.311732 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67635.7 LDB: =============== DONE WITH MIGRATION ================ 67635.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48941500 406.554 232.782 -60.4281 232.782 -113.043 258.747 -60.4281 258.747 365.506 GPRESSURE: 48941500 369.357 90.0042 -238.689 39.3971 116.182 354.021 -146.558 318.814 307.221 PRESSAVG: 48941500 42.8621 23.0322 13.9585 23.0322 -100.577 -18.7599 13.9585 -18.7599 28.2398 GPRESSAVG: 48941500 42.3192 22.3982 12.4742 23.3567 -100.172 -18.7125 13.3067 -18.4908 29.8887 TIMING: 48941500 CPU: 67636.5, 0.00837845/step Wall: 67636.5, 0.00837845/step, 2.4635 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48941500 1825.3385 10344.5814 6828.2154 91.5686 -67656.8716 -643.4494 0.0000 0.0000 21784.7292 -27425.8879 307.8510 -49210.6171 -27253.7332 308.6823 219.6720 264.2534 310706.5837 -9.8249 -9.3214 PRESSURE: 48942000 -11.35 -541.012 218.416 -541.012 478.3 -78.5276 218.416 -78.5276 -205.43 GPRESSURE: 48942000 33.6533 -420.37 54.7379 -600.809 310.472 -96.0594 346.09 -47.0053 -79.0103 PRESSAVG: 48942000 93.5289 46.0133 41.6633 46.0133 -28.9712 37.6624 41.6633 37.6624 -19.9988 GPRESSAVG: 48942000 91.9878 45.9904 40.8468 45.1343 -28.474 36.9399 42.5913 36.1081 -19.8 TIMING: 48942000 CPU: 67640.7, 0.0084183/step Wall: 67640.7, 0.0084183/step, 2.47404 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48942000 1855.6456 10379.2454 6865.4004 70.6844 -67720.4829 -640.5012 0.0000 0.0000 22043.6605 -27146.3477 311.5101 -49190.0082 -26974.7104 310.5851 87.1732 88.3715 311570.8905 14.8530 14.5713 PRESSURE: 48942500 -463.134 -6.89225 28.306 -6.89225 -503.532 -328.734 28.306 -328.734 -580.715 GPRESSURE: 48942500 -297.56 -132.768 94.2561 130.067 -592.348 -201.283 -27.8787 -88.6467 -593.423 PRESSAVG: 48942500 44.2102 4.5154 -2.30641 4.5154 -39.2331 49.6625 -2.30641 49.6625 -15.3743 GPRESSAVG: 48942500 45.1069 6.02596 -3.11871 4.7321 -39.8462 52.3317 -2.1237 49.528 -14.4818 TIMING: 48942500 CPU: 67644.9, 0.00836622/step Wall: 67644.9, 0.00836622/step, 2.45758 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48942500 1847.1856 10341.3531 6825.1649 89.7073 -67300.4521 -823.1244 0.0000 0.0000 21986.0892 -27034.0763 310.6965 -49020.1655 -26860.7631 311.2615 -515.7935 -494.4439 310944.8568 -3.4657 -3.0737 LDB: ============= START OF LOAD BALANCING ============== 67648.8 LDB: ============== END OF LOAD BALANCING =============== 67648.8 LDB: =============== DONE WITH MIGRATION ================ 67648.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67649.1 LDB: Largest compute 754 load 0.043481 is 14.7% of average load 0.296725 LDB: Average compute 0.010206 is 3.4% of average load 0.296725 LDB: TIME 67649.1 LOAD: AVG 0.296725 MAX 0.317673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67649.2 LOAD: AVG 0.296725 MAX 0.317673 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67649.2 LOAD: AVG 0.296725 MAX 0.312787 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67649.2 LDB: =============== DONE WITH MIGRATION ================ 67649.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48943000 -81.6767 142.199 -70.7907 142.199 383.198 -154.801 -70.7907 -154.801 189.425 GPRESSURE: 48943000 -100.912 66.5278 -171.512 257.797 564.313 -106.828 -23.0134 -94.4368 66.3192 PRESSAVG: 48943000 9.1421 37.7429 7.20464 37.7429 -43.4178 9.91771 7.20464 9.91771 -11.2474 GPRESSAVG: 48943000 9.11533 35.0547 6.25608 38.1986 -42.2742 10.9348 7.67584 10.9798 -11.5439 TIMING: 48943000 CPU: 67649.1, 0.0083775/step Wall: 67649.1, 0.0083775/step, 2.45973 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48943000 1850.9117 10251.3030 6785.9904 89.6306 -67433.8050 -595.7965 0.0000 0.0000 21916.0847 -27135.6811 309.7073 -49051.7658 -26962.7157 310.9285 163.6485 176.5734 311518.7640 -15.1744 -14.9009 PRESSURE: 48943500 113.725 -363.595 186.715 -363.595 -288.635 302.047 186.715 302.047 -99.3039 GPRESSURE: 48943500 68.2214 -446.365 185.783 -219.571 -177.045 343.335 286.587 263.116 -106.674 PRESSAVG: 48943500 69.0121 9.65646 -23.4164 9.65646 -61.5977 -9.56844 -23.4164 -9.56844 12.0516 GPRESSAVG: 48943500 68.4575 11.3717 -21.1021 12.8821 -61.6084 -9.45152 -24.1839 -10.7384 12.6623 TIMING: 48943500 CPU: 67653.3, 0.00833682/step Wall: 67653.3, 0.00833682/step, 2.44663 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48943500 1864.4896 10254.7904 6851.1876 74.9766 -67807.5229 -485.6676 0.0000 0.0000 21769.1810 -27478.5652 307.6313 -49247.7462 -27313.8526 310.1221 -91.4047 -71.8325 311093.8511 6.4887 6.5038 PRESSURE: 48944000 -328.631 158.703 -196.497 158.703 385.784 -114.696 -196.497 -114.696 323.054 GPRESSURE: 48944000 -175.798 18.3176 -231.901 241.922 247.212 -75.0576 -137.903 -126.358 390.89 PRESSAVG: 48944000 51.7498 -5.93546 37.5403 -5.93546 -19.8933 -32.8778 37.5403 -32.8778 6.8132 GPRESSAVG: 48944000 49.0267 -5.44707 35.8404 -6.52852 -20.154 -31.6717 36.9672 -33.5018 7.12132 TIMING: 48944000 CPU: 67657.5, 0.00838886/step Wall: 67657.5, 0.00838885/step, 2.46073 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48944000 1851.9221 10422.5511 6849.7627 77.7631 -68108.1258 -403.6542 0.0000 0.0000 21924.8785 -27384.9024 309.8315 -49309.7809 -27219.4389 309.1680 126.7357 154.1012 310285.8857 12.8899 11.9980 LDB: ============= START OF LOAD BALANCING ============== 67662.2 LDB: ============== END OF LOAD BALANCING =============== 67662.2 LDB: =============== DONE WITH MIGRATION ================ 67662.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67662.6 LDB: Largest compute 754 load 0.041053 is 13.8% of average load 0.297097 LDB: Average compute 0.010201 is 3.4% of average load 0.297097 LDB: TIME 67662.6 LOAD: AVG 0.297097 MAX 0.323456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67662.6 LOAD: AVG 0.297097 MAX 0.323456 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67662.6 LOAD: AVG 0.297097 MAX 0.313178 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67662.6 LDB: =============== DONE WITH MIGRATION ================ 67662.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48944500 -517.144 -122.877 -57.0258 -122.877 236.586 -196.504 -57.0258 -196.504 -78.6298 GPRESSURE: 48944500 -288.118 -3.28614 35.4723 -36.654 168.383 -197.922 -188.24 -162.149 -141.33 PRESSAVG: 48944500 -9.87124 -1.28813 15.7397 -1.28813 59.9168 15.4049 15.7397 15.4049 -21.1065 GPRESSAVG: 48944500 -9.83979 -1.31128 16.3784 -1.13107 60.1218 14.7601 15.6936 15.0022 -21.1144 TIMING: 48944500 CPU: 67661.7, 0.00842297/step Wall: 67661.7, 0.00842298/step, 2.46957 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48944500 1792.8510 10300.7042 6810.3429 85.3143 -67532.3794 -715.4000 0.0000 0.0000 21970.0352 -27288.5318 310.4697 -49258.5670 -27110.3132 309.7085 -119.7295 -87.0217 311762.1333 9.6464 9.7226 PRESSURE: 48945000 256.088 113.626 -113.54 113.626 673.009 150.873 -113.54 150.873 244.143 GPRESSURE: 48945000 355.772 -81.6817 -192.858 273.98 546.526 181.832 48.2008 198.337 305.452 PRESSAVG: 48945000 23.1532 37.0389 -55.3162 37.0389 -53.5907 73.0356 -55.3162 73.0356 13.6708 GPRESSAVG: 48945000 24.8434 37.8138 -54.8719 35.4953 -55.0926 74.5373 -54.8545 72.5456 11.9156 TIMING: 48945000 CPU: 67665.8, 0.0083498/step Wall: 67665.8, 0.0083498/step, 2.44696 hours remaining, 3852.460938 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: 48945000 1852.7879 10306.4529 6831.6253 89.5751 -67574.7336 -701.1797 0.0000 0.0000 21741.6832 -27453.7889 307.2427 -49195.4721 -27277.7382 310.3089 391.0801 402.5831 310405.6861 -5.5889 -6.1112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48945000 WRITING COORDINATES TO DCD FILE AT STEP 48945000 WRITING COORDINATES TO RESTART FILE AT STEP 48945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48945500 -344.848 67.7717 150.728 67.7717 250.438 -217.557 150.728 -217.557 -256.964 GPRESSURE: 48945500 -367.335 63.3383 177.138 203.383 182.659 -273.868 -91.7608 -184.989 -113.647 PRESSAVG: 48945500 26.2321 27.169 0.291447 27.169 -10.76 58.7336 0.291447 58.7336 -6.9347 GPRESSAVG: 48945500 27.0727 28.4615 1.40649 28.0748 -8.10224 57.9478 -0.304777 57.2225 -6.76815 TIMING: 48945500 CPU: 67670.1, 0.00854566/step Wall: 67670.1, 0.00854566/step, 2.50317 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48945500 1887.2366 10300.7159 6850.4551 80.6668 -67514.8761 -821.4451 0.0000 0.0000 21773.3683 -27443.8785 307.6905 -49217.2468 -27272.6398 309.2083 -117.1248 -99.4411 309937.1001 2.8458 4.0674 LDB: ============= START OF LOAD BALANCING ============== 67675.7 LDB: ============== END OF LOAD BALANCING =============== 67675.7 LDB: =============== DONE WITH MIGRATION ================ 67675.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67676.1 LDB: Largest compute 754 load 0.044912 is 15.1% of average load 0.297363 LDB: Average compute 0.010232 is 3.4% of average load 0.297363 LDB: TIME 67676.1 LOAD: AVG 0.297363 MAX 0.323632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67676.1 LOAD: AVG 0.297363 MAX 0.323632 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67676.1 LOAD: AVG 0.297363 MAX 0.313656 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67676.1 LDB: =============== DONE WITH MIGRATION ================ 67676.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48946000 -587.725 -30.887 198.539 -30.887 503.088 528.673 198.539 528.673 659.356 GPRESSURE: 48946000 -446.375 44.4332 190.064 -82.0544 507.905 359.49 119.556 460.786 649.89 PRESSAVG: 48946000 -1.65856 31.2646 -11.2684 31.2646 30.1351 90.2977 -11.2684 90.2977 11.2867 GPRESSAVG: 48946000 -0.843656 30.9096 -12.4083 29.2846 29.8508 89.3479 -9.76984 93.3721 10.473 TIMING: 48946000 CPU: 67674.3, 0.00843179/step Wall: 67674.3, 0.00843179/step, 2.46864 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48946000 1849.9192 10368.9102 6837.3803 79.9698 -67931.6510 -492.9408 0.0000 0.0000 21961.3989 -27327.0134 310.3476 -49288.4123 -27151.2230 309.7773 191.5731 237.1398 310189.1226 13.2544 13.1600 PRESSURE: 48946500 -23.5231 99.7792 -61.6022 99.7792 187.105 -109.752 -61.6022 -109.752 -803.783 GPRESSURE: 48946500 -184.291 247.199 5.32013 13.7379 376.438 -135.961 -32.9707 -30.4685 -741.07 PRESSAVG: 48946500 -10.3648 34.2332 -4.08893 34.2332 16.5056 14.1478 -4.08893 14.1478 28.6258 GPRESSAVG: 48946500 -9.67773 35.23 -4.19263 35.902 15.9273 15.3788 -2.20317 14.7921 29.5484 TIMING: 48946500 CPU: 67678.5, 0.00838216/step Wall: 67678.5, 0.00838216/step, 2.45295 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48946500 1838.8005 10369.1392 6876.9903 91.8092 -67796.5047 -602.9393 0.0000 0.0000 21731.4079 -27491.2968 307.0975 -49222.7047 -27328.2978 309.0086 -213.4002 -182.9740 311235.6931 11.5889 11.9327 PRESSURE: 48947000 -153.922 449.688 -19.3175 449.688 -126.145 -187.99 -19.3175 -187.99 -163.094 GPRESSURE: 48947000 -184.82 357.546 35.292 391.989 55.5232 -345.298 -123.442 -107.948 -208.756 PRESSAVG: 48947000 -9.66999 64.7684 -4.87076 64.7684 34.0722 62.151 -4.87076 62.151 7.60928 GPRESSAVG: 48947000 -9.07112 62.6885 -5.40218 64.0297 34.3717 63.0739 -7.22393 62.8239 7.61899 TIMING: 48947000 CPU: 67682.7, 0.0083575/step Wall: 67682.7, 0.0083575/step, 2.44457 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48947000 1880.1553 10412.3327 6839.9732 80.8468 -68014.1215 -660.7457 0.0000 0.0000 21889.1606 -27572.3987 309.3268 -49461.5593 -27408.4629 309.2492 -147.7201 -112.6843 309928.1234 10.6705 10.9732 PRESSURE: 48947500 -360.656 98.0037 69.3385 98.0037 515.301 -179.664 69.3385 -179.664 334.474 GPRESSURE: 48947500 -263.099 -108.57 106.88 6.18698 450.486 -222.609 58.0258 -99.4679 361.307 PRESSAVG: 48947500 -24.4718 54.6045 -41.8489 54.6045 -25.8047 4.00721 -41.8489 4.00721 30.4189 GPRESSAVG: 48947500 -26.3336 54.7124 -39.4753 52.2353 -24.6822 2.74893 -41.7696 4.87543 31.5135 TIMING: 48947500 CPU: 67686.9, 0.0083744/step Wall: 67686.9, 0.0083744/step, 2.44835 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48947500 1831.9427 10382.3875 6880.3026 79.3046 -67871.7649 -490.6159 0.0000 0.0000 21849.4849 -27338.9585 308.7661 -49188.4434 -27175.4660 309.1728 163.0396 182.8977 311148.5858 -6.6192 -6.5008 LDB: ============= START OF LOAD BALANCING ============== 67689.1 LDB: ============== END OF LOAD BALANCING =============== 67689.1 LDB: =============== DONE WITH MIGRATION ================ 67689.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67689.5 LDB: Largest compute 754 load 0.041523 is 14.0% of average load 0.296011 LDB: Average compute 0.010173 is 3.4% of average load 0.296011 LDB: TIME 67689.5 LOAD: AVG 0.296011 MAX 0.318873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67689.5 LOAD: AVG 0.296011 MAX 0.318873 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67689.5 LOAD: AVG 0.296011 MAX 0.311943 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67689.5 LDB: =============== DONE WITH MIGRATION ================ 67689.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48948000 -248.981 47.7993 -345.432 47.7993 334.65 20.9144 -345.432 20.9144 114.832 GPRESSURE: 48948000 -323 129.185 -227.72 291.705 347.206 114.365 -233.896 34.7334 217.402 PRESSAVG: 48948000 -63.4477 26.9182 7.22685 26.9182 4.80842 24.5957 7.22685 24.5957 19.2211 GPRESSAVG: 48948000 -63.241 26.4822 7.13662 28.7429 6.20051 25.0285 7.83589 23.311 20.6233 TIMING: 48948000 CPU: 67691.1, 0.00838472/step Wall: 67691.1, 0.00838472/step, 2.4502 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48948000 1896.9136 10348.8808 6816.6569 82.2257 -67563.6157 -713.0837 0.0000 0.0000 21969.0409 -27162.9815 310.4556 -49132.0224 -26996.1851 310.3659 66.8339 80.5362 309936.4441 -13.1394 -12.1391 PRESSURE: 48948500 414.754 424.964 -30.7606 424.964 322.418 169.187 -30.7606 169.187 160.097 GPRESSURE: 48948500 551.906 360.584 -36.2161 242.699 221.314 228.551 -68.2362 -9.2513 196.736 PRESSAVG: 48948500 -58.4804 39.1404 -4.73295 39.1404 47.926 -42.0284 -4.73295 -42.0284 -13.5409 GPRESSAVG: 48948500 -58.1857 38.9419 -4.52412 38.7097 45.5697 -43.7086 -7.19989 -40.311 -11.7317 TIMING: 48948500 CPU: 67695.3, 0.00843239/step Wall: 67695.3, 0.00843239/step, 2.46296 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48948500 1884.2345 10341.8944 6862.9931 85.8438 -67618.3646 -733.3504 0.0000 0.0000 21954.9779 -27221.7713 310.2569 -49176.7492 -27052.9540 310.8777 299.0899 323.3187 309584.1154 -8.0317 -8.1159 PRESSURE: 48949000 -566.663 93.3334 -75.2073 93.3334 -246.032 -25.1505 -75.2073 -25.1505 335.743 GPRESSURE: 48949000 -489.228 58.4969 -240.435 107.749 -209.431 48.3297 -47.1123 -102.367 283.142 PRESSAVG: 48949000 -13.0313 21.6351 -18.0153 21.6351 37.0342 47.0983 -18.0153 47.0983 22.7773 GPRESSAVG: 48949000 -14.338 19.2087 -17.7947 21.3431 40.1262 47.4275 -15.3207 46.7566 22.3012 TIMING: 48949000 CPU: 67699.5, 0.00848224/step Wall: 67699.5, 0.00848224/step, 2.47634 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48949000 1841.2891 10304.9159 6936.9153 90.7242 -67764.6621 -628.2407 0.0000 0.0000 21955.2803 -27263.7781 310.2612 -49219.0584 -27084.7294 310.1023 -158.9840 -138.5058 310090.2418 15.5934 16.0298 LDB: ============= START OF LOAD BALANCING ============== 67702.6 LDB: ============== END OF LOAD BALANCING =============== 67702.6 LDB: =============== DONE WITH MIGRATION ================ 67702.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67703 LDB: Largest compute 952 load 0.042898 is 14.4% of average load 0.298094 LDB: Average compute 0.010251 is 3.4% of average load 0.298094 LDB: TIME 67703 LOAD: AVG 0.298094 MAX 0.322738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67703 LOAD: AVG 0.298094 MAX 0.322738 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67703 LOAD: AVG 0.298094 MAX 0.314339 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67703 LDB: =============== DONE WITH MIGRATION ================ 67703 Info: useSync: 1 useProxySync: 0 PRESSURE: 48949500 -701.916 67.4747 -111.472 67.4747 -99.7861 -88.9846 -111.472 -88.9846 332.555 GPRESSURE: 48949500 -712.894 -26.3602 -70.101 176.753 86.4462 -3.45556 -195.017 -113.229 279.89 PRESSAVG: 48949500 16.4334 18.3392 -43.7829 18.3392 -59.3797 45.4264 -43.7829 45.4264 -5.13931 GPRESSAVG: 48949500 14.1295 18.2737 -44.3139 16.7609 -57.1744 44.0079 -44.7562 42.5402 -5.83271 TIMING: 48949500 CPU: 67703.7, 0.0084179/step Wall: 67703.7, 0.0084179/step, 2.45639 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48949500 1857.6348 10323.7243 6825.6581 89.4183 -67760.6224 -622.3865 0.0000 0.0000 22072.1895 -27214.3839 311.9133 -49286.5734 -27039.9526 310.0932 -156.3823 -115.5194 310498.7324 -16.0285 -16.2926 WRITING COORDINATES TO DCD FILE AT STEP 48950000 WRITING COORDINATES TO RESTART FILE AT STEP 48950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48950000 309.066 -324.732 -355.029 -324.732 140.263 1.44287 -355.029 1.44287 122.735 GPRESSURE: 48950000 216.504 -354.388 -346.412 -275.775 220.106 -38.5308 -441.943 67.5871 219.16 PRESSAVG: 48950000 19.4294 -27.789 -10.7612 -27.789 -13.0163 2.79333 -10.7612 2.79333 -7.15935 GPRESSAVG: 48950000 21.0942 -27.9544 -10.109 -27.4683 -15.421 0.772209 -9.66329 4.43438 -6.35277 TIMING: 48950000 CPU: 67708, 0.00846015/step Wall: 67708, 0.00846015/step, 2.46754 hours remaining, 3852.460938 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: 48950000 1800.4562 10277.7249 6871.1175 82.2485 -67647.2627 -594.5310 0.0000 0.0000 21937.5145 -27272.7321 310.0101 -49210.2466 -27088.3455 310.8175 190.6883 218.5899 310909.7769 -0.2488 -0.2265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48950000 PRESSURE: 48950500 -367.439 -303.559 -78.2609 -303.559 -621.869 602.276 -78.2609 602.276 -275.162 GPRESSURE: 48950500 -353.714 -414.124 42.9156 -340.224 -728.634 472.199 -20.7112 566.626 -186.697 PRESSAVG: 48950500 43.9456 -75.0288 -5.86541 -75.0288 -63.0428 -36.7289 -5.86541 -36.7289 6.18897 GPRESSAVG: 48950500 43.6828 -74.664 -7.10177 -73.7672 -63.8403 -35.9897 -4.2124 -38.56 5.62077 TIMING: 48950500 CPU: 67712.2, 0.00851346/step Wall: 67712.2, 0.00851347/step, 2.48191 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48950500 1857.9256 10390.7518 6866.4278 91.0825 -67543.8353 -796.4101 0.0000 0.0000 22093.5202 -27040.5376 312.2147 -49134.0578 -26861.6016 310.0116 -421.4901 -423.0151 311781.9881 -4.3027 -4.8456 LDB: ============= START OF LOAD BALANCING ============== 67716.2 LDB: ============== END OF LOAD BALANCING =============== 67716.2 LDB: =============== DONE WITH MIGRATION ================ 67716.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67716.5 LDB: Largest compute 754 load 0.043599 is 14.7% of average load 0.295852 LDB: Average compute 0.010179 is 3.4% of average load 0.295852 LDB: TIME 67716.5 LOAD: AVG 0.295852 MAX 0.321313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67716.5 LOAD: AVG 0.295852 MAX 0.321313 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67716.5 LOAD: AVG 0.295852 MAX 0.311197 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67716.5 LDB: =============== DONE WITH MIGRATION ================ 67716.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48951000 533.09 -58.502 -78.7411 -58.502 -395.272 300.707 -78.7411 300.707 -260.239 GPRESSURE: 48951000 380.693 -145.183 8.05486 -164.308 -254.037 333.896 33.3078 18.0836 -229.234 PRESSAVG: 48951000 34.0125 -73.7688 -9.57368 -73.7688 -19.2537 22.981 -9.57368 22.981 19.8934 GPRESSAVG: 48951000 32.6813 -74.9817 -9.02562 -73.112 -20.1446 23.6238 -8.31073 24.077 20.6341 TIMING: 48951000 CPU: 67716.5, 0.00843208/step Wall: 67716.5, 0.00843208/step, 2.45701 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48951000 1853.9675 10395.9217 6878.9475 81.5619 -67406.3229 -837.7764 0.0000 0.0000 21859.6333 -27174.0675 308.9095 -49033.7008 -27020.0624 310.4042 -40.8072 -34.1926 311477.9126 11.5507 11.0569 PRESSURE: 48951500 -59.4411 -23.7885 -235.776 -23.7885 274.964 340.201 -235.776 340.201 -272.725 GPRESSURE: 48951500 -45.4052 -20.6155 -173.419 84.0333 307.903 361.806 -233.611 444.708 -269.205 PRESSAVG: 48951500 58.2137 -7.06173 -6.29415 -7.06173 -45.4928 17.9539 -6.29415 17.9539 4.81514 GPRESSAVG: 48951500 59.7781 -7.37686 -6.00255 -5.95389 -46.185 18.7724 -8.64213 19.757 4.07476 TIMING: 48951500 CPU: 67720.6, 0.00835637/step Wall: 67720.6, 0.00835637/step, 2.43379 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48951500 1853.7699 10305.3725 6875.7705 87.6075 -67669.8308 -624.8591 0.0000 0.0000 21947.3131 -27224.8563 310.1486 -49172.1695 -27060.3127 309.5642 -19.0673 -2.2355 311732.0338 5.8453 5.8893 PRESSURE: 48952000 -21.8552 138.323 -182.547 138.323 -44.2232 65.9014 -182.547 65.9014 69.8121 GPRESSURE: 48952000 -67.0185 -21.5244 -340.131 317.922 8.35178 176.169 -136.169 150.548 131.387 PRESSAVG: 48952000 8.37339 -25.1748 -22.3846 -25.1748 -0.0621182 58.8336 -22.3846 58.8336 14.3558 GPRESSAVG: 48952000 8.35525 -26.7884 -23.5587 -25.4111 -0.663732 58.1177 -19.5193 57.2589 15.4531 TIMING: 48952000 CPU: 67724.8, 0.00836966/step Wall: 67724.8, 0.00836966/step, 2.4365 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48952000 1854.2636 10382.1896 6845.7369 82.9842 -67563.0396 -745.1706 0.0000 0.0000 21795.5127 -27347.5232 308.0034 -49143.0359 -27176.5383 309.0898 1.2446 24.2400 312268.6678 7.5557 7.7149 LDB: ============= START OF LOAD BALANCING ============== 67729.6 LDB: ============== END OF LOAD BALANCING =============== 67729.6 LDB: =============== DONE WITH MIGRATION ================ 67729.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67729.9 LDB: Largest compute 754 load 0.044814 is 15.1% of average load 0.296513 LDB: Average compute 0.010180 is 3.4% of average load 0.296513 LDB: TIME 67729.9 LOAD: AVG 0.296513 MAX 0.318021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67729.9 LOAD: AVG 0.296513 MAX 0.318021 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67729.9 LOAD: AVG 0.296513 MAX 0.312202 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67729.9 LDB: =============== DONE WITH MIGRATION ================ 67729.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48952500 -394.978 -239.216 249.864 -239.216 -739.761 301.035 249.864 301.035 -51.9729 GPRESSURE: 48952500 -441.068 -173.756 296.614 -277.743 -644.668 199.178 211.889 408.615 50.3105 PRESSAVG: 48952500 1.07558 5.549 -24.1643 5.549 10.713 -1.23224 -24.1643 -1.23224 -11.7374 GPRESSAVG: 48952500 1.12648 6.71943 -23.6164 6.32626 10.6004 0.260748 -25.0915 -2.38093 -11.4528 TIMING: 48952500 CPU: 67729, 0.00840507/step Wall: 67729, 0.00840507/step, 2.44564 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48952500 1895.6563 10278.2170 6857.2101 97.3956 -67755.7767 -645.7316 0.0000 0.0000 21992.4693 -27280.5600 310.7867 -49273.0293 -27103.5914 309.5703 -395.5706 -345.1419 311164.1132 0.0171 0.0913 PRESSURE: 48953000 -170.532 -18.429 22.7892 -18.429 -272.731 365.076 22.7892 365.076 244.813 GPRESSURE: 48953000 -47.2166 -49.6174 -18.4733 -69.2755 -293.148 369.798 44.9091 416.507 192.173 PRESSAVG: 48953000 79.0173 10.6236 -6.04727 10.6236 -32.5806 11.2014 -6.04727 11.2014 19.7955 GPRESSAVG: 48953000 80.9219 10.9692 -7.75695 12.0324 -35.0949 11.5459 -6.60377 11.33 19.8441 TIMING: 48953000 CPU: 67733.2, 0.0084544/step Wall: 67733.2, 0.0084544/step, 2.45882 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48953000 1903.7673 10337.5027 6850.7955 81.3617 -67725.5141 -618.3973 0.0000 0.0000 21873.6188 -27296.8653 309.1072 -49170.4841 -27119.1344 310.2921 -66.1500 -49.3974 311479.6606 22.0774 21.8904 PRESSURE: 48953500 81.4228 -93.8655 391.665 -93.8655 -199.205 234.472 391.665 234.472 329.993 GPRESSURE: 48953500 193.635 -139.678 494.881 5.32431 -280.748 248.529 351.908 495.746 361.392 PRESSAVG: 48953500 16.8188 59.4226 -17.8434 59.4226 -14.5042 9.99374 -17.8434 9.99374 18.2562 GPRESSAVG: 48953500 15.7401 58.8512 -20.6018 59.0313 -14.3148 10.09 -17.0785 12.3326 18.0972 TIMING: 48953500 CPU: 67737.5, 0.00847111/step Wall: 67737.5, 0.00847111/step, 2.4625 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48953500 1873.6272 10363.6222 6843.5422 88.1442 -67926.1232 -664.2172 0.0000 0.0000 21944.3819 -27477.0226 310.1071 -49421.4045 -27306.2892 310.2187 70.7371 91.4264 310509.6685 6.8569 6.5075 LDB: ============= START OF LOAD BALANCING ============== 67743.1 LDB: ============== END OF LOAD BALANCING =============== 67743.1 LDB: =============== DONE WITH MIGRATION ================ 67743.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67743.4 LDB: Largest compute 952 load 0.043495 is 14.6% of average load 0.297180 LDB: Average compute 0.010248 is 3.4% of average load 0.297180 LDB: TIME 67743.4 LOAD: AVG 0.29718 MAX 0.328295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67743.4 LOAD: AVG 0.29718 MAX 0.328295 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67743.4 LOAD: AVG 0.29718 MAX 0.313475 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67743.4 LDB: =============== DONE WITH MIGRATION ================ 67743.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48954000 190.54 49.5535 -3.13807 49.5535 228.587 165.489 -3.13807 165.489 559.609 GPRESSURE: 48954000 212.893 207.508 12.6553 31.3405 161.749 143.806 232.938 -30.2913 607.246 PRESSAVG: 48954000 -0.183674 -20.9773 23.8523 -20.9773 -19.4836 -34.8554 23.8523 -34.8554 32.4049 GPRESSAVG: 48954000 -0.473673 -17.7043 25.5172 -22.4733 -20.2568 -32.5932 21.2503 -35.4964 31.6765 TIMING: 48954000 CPU: 67741.7, 0.00847082/step Wall: 67741.7, 0.00847082/step, 2.46124 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48954000 1825.5367 10337.5109 6845.1860 78.7795 -67699.9172 -676.2314 0.0000 0.0000 21753.4091 -27535.7264 307.4084 -49289.1355 -27359.9075 309.0670 326.2454 327.2959 309908.8120 4.2459 3.6487 PRESSURE: 48954500 -315.755 91.8496 4.39067 91.8496 -294.759 501.679 4.39067 501.679 18.1244 GPRESSURE: 48954500 -453.78 -85.247 -160.553 -96.101 -229.954 377.064 -108.164 419.557 28.2413 PRESSAVG: 48954500 28.1366 9.57431 21.9273 9.57431 -23.0136 -5.21865 21.9273 -5.21865 -6.17745 GPRESSAVG: 48954500 27.5552 7.88919 21.6746 9.45498 -24.9619 -3.38504 21.4996 -4.30025 -6.56742 TIMING: 48954500 CPU: 67745.9, 0.00838423/step Wall: 67745.9, 0.00838423/step, 2.43492 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48954500 1880.7752 10245.6593 6824.3439 74.3647 -67558.6690 -685.2316 0.0000 0.0000 22009.6033 -27209.1542 311.0288 -49218.7575 -27042.8807 308.9258 -197.4631 -218.4976 311963.9895 -0.3515 -1.3247 WRITING COORDINATES TO DCD FILE AT STEP 48955000 WRITING COORDINATES TO RESTART FILE AT STEP 48955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48955000 -373.198 3.90291 85.7088 3.90291 -180.36 -56.9153 85.7088 -56.9153 -758.76 GPRESSURE: 48955000 -273.948 133.102 -46.6597 196.045 -189.328 -154.286 68.8345 -170.759 -811.729 PRESSAVG: 48955000 42.1609 -15.4632 -12.5444 -15.4632 -33.6003 2.10058 -12.5444 2.10058 22.13 GPRESSAVG: 48955000 40.6654 -14.3548 -13.4009 -15.0071 -34.9765 0.203357 -11.5593 4.1582 20.8226 TIMING: 48955000 CPU: 67750.2, 0.0085657/step Wall: 67750.2, 0.00856569/step, 2.48643 hours remaining, 3852.460938 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: 48955000 1884.1059 10362.4362 6816.3217 77.1276 -67657.7212 -791.6996 0.0000 0.0000 21824.4134 -27485.0160 308.4118 -49309.4294 -27318.3554 308.7312 -437.4396 -425.0017 311066.6877 10.2302 8.8372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48955000 PRESSURE: 48955500 159.838 143.437 257.005 143.437 -412.168 79.1289 257.005 79.1289 465.938 GPRESSURE: 48955500 86.6403 13.135 151.62 -21.4746 -329.344 10.2786 134.546 -11.9854 463.94 PRESSAVG: 48955500 -56.616 0.0132809 -36.2831 0.0132809 6.98573 42.4387 -36.2831 42.4387 -12.7315 GPRESSAVG: 48955500 -54.798 -0.897551 -36.1532 -0.398108 5.8844 43.8106 -36.2779 43.321 -12.4341 TIMING: 48955500 CPU: 67754.4, 0.00850241/step Wall: 67754.4, 0.00850241/step, 2.46688 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48955500 1850.6637 10231.5521 6803.9851 85.0746 -67562.5022 -869.2059 0.0000 0.0000 21895.7575 -27564.6751 309.4200 -49460.4326 -27386.4011 307.9222 71.2023 73.7453 311505.2390 -20.7873 -20.4492 LDB: ============= START OF LOAD BALANCING ============== 67756.7 LDB: ============== END OF LOAD BALANCING =============== 67756.7 LDB: =============== DONE WITH MIGRATION ================ 67756.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67757 LDB: Largest compute 952 load 0.042454 is 14.3% of average load 0.295943 LDB: Average compute 0.010189 is 3.4% of average load 0.295943 LDB: TIME 67757 LOAD: AVG 0.295943 MAX 0.324756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67757 LOAD: AVG 0.295943 MAX 0.324756 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67757 LOAD: AVG 0.295943 MAX 0.311855 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67757 LDB: =============== DONE WITH MIGRATION ================ 67757 Info: useSync: 1 useProxySync: 0 PRESSURE: 48956000 511.998 -201.289 83.232 -201.289 -447.153 313.143 83.232 313.143 -479.594 GPRESSURE: 48956000 440.514 -40.3014 -63.2977 -339.921 -352.94 333.262 190.128 414.326 -400.433 PRESSAVG: 48956000 -28.1302 -36.5092 -41.8183 -36.5092 -31.9133 55.2721 -41.8183 55.2721 -34.6983 GPRESSAVG: 48956000 -28.8517 -36.8466 -42.5533 -36.6535 -32.5994 54.4297 -40.0178 54.8897 -35.1237 TIMING: 48956000 CPU: 67758.7, 0.00847163/step Wall: 67758.7, 0.00847163/step, 2.45677 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48956000 1867.3462 10236.0070 6855.1898 91.3834 -67591.7031 -629.5834 0.0000 0.0000 21854.1411 -27317.2190 308.8319 -49171.3601 -27147.3612 309.3912 -138.2496 -104.2862 312077.4359 -31.5806 -32.1916 PRESSURE: 48956500 -280.833 -379.877 -70.449 -379.877 541.542 162.943 -70.449 162.943 -83.7152 GPRESSURE: 48956500 -211.722 -450.743 -335.883 -314.417 523.101 208.951 -58.9858 99.4566 -91.7463 PRESSAVG: 48956500 -1.21549 -2.72672 50.7024 -2.72672 2.51687 -15.9841 50.7024 -15.9841 16.5179 GPRESSAVG: 48956500 -2.05552 -5.97409 50.0422 -1.8197 2.90416 -14.7224 49.804 -16.0194 16.8421 TIMING: 48956500 CPU: 67762.9, 0.00834471/step Wall: 67762.9, 0.00834471/step, 2.41881 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48956500 1896.8482 10382.5440 6850.9313 92.4340 -67723.1527 -734.1050 0.0000 0.0000 22001.6135 -27232.8867 310.9159 -49234.5003 -27064.4284 309.8332 58.9979 73.2108 311227.5625 5.9398 5.8969 PRESSURE: 48957000 -404.137 -111.565 -48.307 -111.565 52.5334 455.803 -48.307 455.803 364.7 GPRESSURE: 48957000 -303.021 -12.4466 -115.625 -255.788 42.0067 562.836 -26.7519 171.285 340.876 PRESSAVG: 48957000 -33.2259 -23.8806 27.1188 -23.8806 22.6374 24.6146 27.1188 24.6146 -17.4857 GPRESSAVG: 48957000 -32.416 -20.6931 26.3328 -24.0223 21.4158 24.436 25.6673 21.9092 -18.4893 TIMING: 48957000 CPU: 67767, 0.0083721/step Wall: 67767, 0.0083721/step, 2.42558 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48957000 1854.8266 10362.0990 6853.7764 98.4027 -67497.3292 -592.4046 0.0000 0.0000 21975.9005 -26944.7286 310.5525 -48920.6292 -26780.1482 310.7281 4.3655 26.6204 312554.7321 -9.3581 -9.8298 LDB: ============= START OF LOAD BALANCING ============== 67770.1 LDB: ============== END OF LOAD BALANCING =============== 67770.1 LDB: =============== DONE WITH MIGRATION ================ 67770.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67770.5 LDB: Largest compute 754 load 0.045773 is 15.5% of average load 0.296143 LDB: Average compute 0.010141 is 3.4% of average load 0.296143 LDB: TIME 67770.5 LOAD: AVG 0.296143 MAX 0.321285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67770.5 LOAD: AVG 0.296143 MAX 0.321285 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67770.5 LOAD: AVG 0.296143 MAX 0.312212 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67770.5 LDB: =============== DONE WITH MIGRATION ================ 67770.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48957500 -60.0248 -178.947 -296.047 -178.947 197.822 -127.422 -296.047 -127.422 518.26 GPRESSURE: 48957500 80.0604 -180.281 -202.431 -278.28 259.008 -18.5262 -487.25 17.4634 386.567 PRESSAVG: 48957500 -13.5238 1.76463 -43.0746 1.76463 -12.422 -1.41991 -43.0746 -1.41991 -11.3857 GPRESSAVG: 48957500 -15.139 1.71927 -42.6155 -2.08831 -12.2855 0.435246 -44.727 -0.333037 -9.9993 TIMING: 48957500 CPU: 67771.2, 0.00837177/step Wall: 67771.2, 0.00837177/step, 2.42433 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48957500 1867.5498 10299.9987 6819.7215 89.2856 -67631.1708 -533.5619 0.0000 0.0000 22131.2910 -26956.8861 312.7484 -49088.1771 -26778.6690 311.9801 218.6855 241.8784 312485.2652 -12.4439 -12.4746 PRESSURE: 48958000 139.847 -388.109 190.82 -388.109 -252.615 77.927 190.82 77.927 900.668 GPRESSURE: 48958000 19.3497 -306.61 154.795 -159.552 -127.397 50.9027 219.174 134.686 1017.25 PRESSAVG: 48958000 18.3666 26.4856 11.3158 26.4856 2.96894 4.48889 11.3158 4.48889 -2.98572 GPRESSAVG: 48958000 19.168 26.9474 10.6775 26.8993 2.14272 2.35538 14.1813 4.67283 -1.75666 TIMING: 48958000 CPU: 67775.4, 0.00831515/step Wall: 67775.4, 0.00831515/step, 2.40677 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48958000 1915.3336 10473.2496 6889.1315 68.0590 -67814.7741 -453.5491 0.0000 0.0000 21971.5943 -26950.9553 310.4917 -48922.5495 -26783.6038 311.5140 262.6331 303.0668 312126.6048 6.1166 6.5180 PRESSURE: 48958500 -488.099 -474.53 285.869 -474.53 388.709 -549.125 285.869 -549.125 271.677 GPRESSURE: 48958500 -393.953 -352.467 175.738 -417.276 359.816 -483.01 193.972 -480.547 226.973 PRESSAVG: 48958500 22.8679 -12.644 21.5072 -12.644 -42.0006 22.4225 21.5072 22.4225 12.3038 GPRESSAVG: 48958500 22.7989 -10.6593 21.1562 -13.6811 -42.0208 22.477 21.8656 24.1816 13.1242 TIMING: 48958500 CPU: 67779.5, 0.00833762/step Wall: 67779.5, 0.00833762/step, 2.41212 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48958500 1879.8879 10318.0443 6842.2485 81.7775 -67388.7062 -795.2082 0.0000 0.0000 21945.4376 -27116.5185 310.1221 -49061.9561 -26939.1371 310.6924 57.4290 64.2784 311856.5964 -2.2763 -2.0326 LDB: ============= START OF LOAD BALANCING ============== 67783.4 LDB: ============== END OF LOAD BALANCING =============== 67783.4 LDB: =============== DONE WITH MIGRATION ================ 67783.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67783.8 LDB: Largest compute 952 load 0.042475 is 14.3% of average load 0.297713 LDB: Average compute 0.010206 is 3.4% of average load 0.297713 LDB: TIME 67783.8 LOAD: AVG 0.297713 MAX 0.314804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67783.8 LOAD: AVG 0.297713 MAX 0.314804 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67783.8 LOAD: AVG 0.297713 MAX 0.313843 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67783.8 LDB: =============== DONE WITH MIGRATION ================ 67783.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48959000 -292.461 36.7844 -276.208 36.7844 141.302 23.101 -276.208 23.101 -361.642 GPRESSURE: 48959000 -286.715 -36.7702 -294.541 99.9177 1.94967 94.9806 -144.901 7.46517 -235.969 PRESSAVG: 48959000 30.2085 -23.0835 -36.1383 -23.0835 -58.543 124.087 -36.1383 124.087 -32.7849 GPRESSAVG: 48959000 32.5266 -24.1694 -35.5078 -20.2691 -56.8947 122.152 -38.6467 123.413 -33.0891 TIMING: 48959000 CPU: 67783.7, 0.00834505/step Wall: 67783.7, 0.00834505/step, 2.41311 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48959000 1861.5905 10265.9265 6903.7871 82.0956 -67606.5016 -770.0798 0.0000 0.0000 22023.7724 -27239.4093 311.2290 -49263.1817 -27068.2684 310.7106 -170.9335 -173.5781 311267.0239 -20.3731 -19.1524 PRESSURE: 48959500 -176.074 -307.522 -62.4466 -307.522 210.689 153.302 -62.4466 153.302 -47.4203 GPRESSURE: 48959500 -78.6859 -116.827 -111.527 -336.898 171.719 271.315 112.546 169.895 -70.3032 PRESSAVG: 48959500 8.9931 46.228 -39.547 46.228 -17.4811 82.4811 -39.547 82.4811 4.41877 GPRESSAVG: 48959500 9.65881 48.3207 -38.9725 45.5956 -18.2893 83.5043 -36.586 84.6 3.91758 TIMING: 48959500 CPU: 67787.9, 0.00834115/step Wall: 67787.9, 0.00834115/step, 2.41082 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48959500 1856.5627 10213.1862 6886.1513 93.0003 -67957.2263 -548.7272 0.0000 0.0000 21942.0194 -27515.0336 310.0738 -49457.0529 -27333.4932 309.1478 -4.2683 7.5767 311978.5524 -1.3564 -1.5710 WRITING COORDINATES TO DCD FILE AT STEP 48960000 WRITING COORDINATES TO RESTART FILE AT STEP 48960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48960000 198.098 -33.9714 -200.551 -33.9714 219.082 441.087 -200.551 441.087 -118.259 GPRESSURE: 48960000 181.488 -62.5931 -221.959 -17.7097 242.882 482.54 -38.179 185.657 -17.1922 PRESSAVG: 48960000 44.738 12.8483 -2.29983 12.8483 -27.8435 -27.2691 -2.29983 -27.2691 -0.683581 GPRESSAVG: 48960000 44.4031 13.3609 -1.09124 12.4291 -26.8093 -26.6612 -1.24647 -28.3251 -1.92397 TIMING: 48960000 CPU: 67792.1, 0.00840223/step Wall: 67792.1, 0.00840223/step, 2.42731 hours remaining, 3852.460938 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: 48960000 1928.4388 10308.6197 6828.1114 73.6342 -67766.7232 -563.2363 0.0000 0.0000 21862.4254 -27328.7300 308.9490 -49191.1554 -27162.6539 309.5663 99.6403 135.7260 311788.4963 5.4036 5.2233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48960000 LDB: ============= START OF LOAD BALANCING ============== 67796.8 LDB: ============== END OF LOAD BALANCING =============== 67796.8 LDB: =============== DONE WITH MIGRATION ================ 67796.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67797.2 LDB: Largest compute 952 load 0.038976 is 13.1% of average load 0.296598 LDB: Average compute 0.010222 is 3.4% of average load 0.296598 LDB: TIME 67797.2 LOAD: AVG 0.296598 MAX 0.321999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67797.2 LOAD: AVG 0.296598 MAX 0.321999 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67797.2 LOAD: AVG 0.296598 MAX 0.312853 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67797.2 LDB: =============== DONE WITH MIGRATION ================ 67797.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48960500 42.7989 180.562 -136.715 180.562 -41.6089 166.356 -136.715 166.356 -142.415 GPRESSURE: 48960500 -4.77736 275.375 -38.5582 158.925 -53.574 233.091 12.4874 168.766 16.3693 PRESSAVG: 48960500 -11.8372 -25.4746 -13.5183 -25.4746 19.987 18.3739 -13.5183 18.3739 -12.4319 GPRESSAVG: 48960500 -11.3036 -26.0914 -11.4159 -27.6521 19.5209 17.242 -12.6666 18.0542 -13.9502 TIMING: 48960500 CPU: 67796.3, 0.0083927/step Wall: 67796.3, 0.0083927/step, 2.42339 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48960500 1842.1432 10380.3724 6862.1393 91.4536 -68003.8888 -539.3118 0.0000 0.0000 21967.3731 -27399.7190 310.4320 -49367.0921 -27224.1118 309.9806 -47.0750 -13.9940 310357.7956 -1.4274 -1.9110 PRESSURE: 48961000 -462.564 -673.733 457.032 -673.733 -43.2685 -408.589 457.032 -408.589 528.36 GPRESSURE: 48961000 -410.096 -624.559 473.277 -775.402 -45.6088 -391.34 192.137 -426.872 578.301 PRESSAVG: 48961000 -29.5803 15.35 32.0482 15.35 -12.406 33.4795 32.0482 33.4795 -19.3627 GPRESSAVG: 48961000 -32.2966 15.7745 30.8792 15.8263 -11.8487 35.7265 31.0396 31.7166 -19.6956 TIMING: 48961000 CPU: 67800.5, 0.00835548/step Wall: 67800.5, 0.00835548/step, 2.41148 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48961000 1886.7591 10331.5194 6859.2900 75.4657 -67809.9662 -522.0185 0.0000 0.0000 22092.0474 -27086.9031 312.1939 -49178.9505 -26910.5537 310.8598 7.5091 40.8654 311809.1810 -20.4497 -21.2803 PRESSURE: 48961500 -222.704 483.537 -179.966 483.537 124.208 -99.4646 -179.966 -99.4646 549.234 GPRESSURE: 48961500 -47.4949 317.361 -39.0675 398.581 67.5055 -97.69 -17.9795 -60.31 461.863 PRESSAVG: 48961500 -1.11245 -24.1614 -14.5833 -24.1614 37.1742 -5.40555 -14.5833 -5.40555 19.8201 GPRESSAVG: 48961500 -0.145374 -24.9567 -12.7661 -25.3977 34.9717 -6.58147 -11.4446 -5.58234 19.4079 TIMING: 48961500 CPU: 67804.6, 0.00835114/step Wall: 67804.6, 0.00835114/step, 2.40907 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48961500 1843.9468 10344.3314 6806.8814 71.9525 -67941.6615 -430.3247 0.0000 0.0000 21885.5058 -27419.3683 309.2751 -49304.8742 -27262.4013 309.8960 150.2459 160.6246 311706.7043 18.6273 18.0781 LDB: ============= START OF LOAD BALANCING ============== 67810.2 LDB: ============== END OF LOAD BALANCING =============== 67810.2 LDB: =============== DONE WITH MIGRATION ================ 67810.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67810.6 LDB: Largest compute 952 load 0.038032 is 12.9% of average load 0.294701 LDB: Average compute 0.010173 is 3.5% of average load 0.294701 LDB: TIME 67810.6 LOAD: AVG 0.294701 MAX 0.316383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67810.6 LOAD: AVG 0.294701 MAX 0.316383 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67810.6 LOAD: AVG 0.294701 MAX 0.310483 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67810.6 LDB: =============== DONE WITH MIGRATION ================ 67810.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48962000 -184.099 142.834 -97.2576 142.834 -331.92 390.82 -97.2576 390.82 236.736 GPRESSURE: 48962000 -121.296 180.54 83.1534 143.04 -167.32 242.063 -151.344 452.592 73.75 PRESSAVG: 48962000 30.8659 36.8065 29.3747 36.8065 19.9251 50.7028 29.3747 50.7028 -5.34169 GPRESSAVG: 48962000 30.8646 35.4597 29.775 35.6944 18.9089 50.0244 29.0668 52.2337 -4.84668 TIMING: 48962000 CPU: 67808.8, 0.00838583/step Wall: 67808.8, 0.00838583/step, 2.41791 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48962000 1849.0047 10269.2813 6865.6242 72.5249 -67573.5947 -773.4144 0.0000 0.0000 21767.2110 -27523.3629 307.6034 -49290.5739 -27355.5257 309.0467 -93.0944 -71.6220 312869.1901 15.1498 14.9756 PRESSURE: 48962500 466.426 32.8077 -236.672 32.8077 227.512 -179.538 -236.672 -179.538 71.5969 GPRESSURE: 48962500 527.072 -27.2385 -198.655 97.1677 87.8911 -138.479 -172.384 -119.937 136.094 PRESSAVG: 48962500 11.7978 -28.8312 -2.79726 -28.8312 29.6109 40.2731 -2.79726 40.2731 -9.20308 GPRESSAVG: 48962500 10.9166 -28.9908 -1.43788 -25.024 28.1231 39.4439 -3.21283 41.5169 -8.74687 TIMING: 48962500 CPU: 67813, 0.00835951/step Wall: 67813, 0.00835951/step, 2.40916 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48962500 1860.1144 10251.9609 6858.1989 83.6359 -67918.1526 -544.8714 0.0000 0.0000 21911.9617 -27497.1523 309.6490 -49409.1140 -27330.8373 308.8333 255.1784 250.3525 311314.9765 10.7352 10.0976 PRESSURE: 48963000 350.935 199.081 -139.594 199.081 -548.118 102.523 -139.594 102.523 593.943 GPRESSURE: 48963000 322.88 325.204 -120.232 191.621 -372.793 117.206 -58.4535 69.2772 535.385 PRESSAVG: 48963000 26.2698 -7.44488 0.458334 -7.44488 18.8462 58.6398 0.458334 58.6398 -0.849476 GPRESSAVG: 48963000 26.3976 -7.22322 0.577334 -7.27012 19.9916 59.2471 -1.36833 56.0124 -1.98809 TIMING: 48963000 CPU: 67817.2, 0.0083545/step Wall: 67817.2, 0.0083545/step, 2.40656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48963000 1926.9646 10393.7422 6801.3536 92.0331 -68037.6112 -456.7210 0.0000 0.0000 21774.2655 -27505.9732 307.7031 -49280.2387 -27328.5034 308.9285 132.2532 161.8241 311330.8011 14.7555 14.8004 PRESSURE: 48963500 -258.502 118.196 43.3521 118.196 -71.6116 252.032 43.3521 252.032 489.97 GPRESSURE: 48963500 -155.136 6.36698 -46.5823 107.42 -57.9432 234.841 121.907 83.0208 500.308 PRESSAVG: 48963500 -22.8842 58.3238 27.0885 58.3238 -43.0688 16.8619 27.0885 16.8619 1.2958 GPRESSAVG: 48963500 -23.0434 56.3569 28.5251 58.2003 -44.5681 15.8947 25.4535 16.942 0.273648 TIMING: 48963500 CPU: 67821.4, 0.00835995/step Wall: 67821.4, 0.00835995/step, 2.40697 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48963500 1909.3564 10489.0077 6845.4331 78.4189 -67973.9180 -536.8052 0.0000 0.0000 21944.3680 -27244.1392 310.1069 -49188.5072 -27079.2905 309.8011 53.2856 95.7429 310251.4933 -21.5524 -22.4459 LDB: ============= START OF LOAD BALANCING ============== 67823.6 LDB: ============== END OF LOAD BALANCING =============== 67823.6 LDB: =============== DONE WITH MIGRATION ================ 67823.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67823.9 LDB: Largest compute 952 load 0.040984 is 13.8% of average load 0.296567 LDB: Average compute 0.010216 is 3.4% of average load 0.296567 LDB: TIME 67823.9 LOAD: AVG 0.296567 MAX 0.317872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67823.9 LOAD: AVG 0.296567 MAX 0.317872 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67823.9 LOAD: AVG 0.296567 MAX 0.31216 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67823.9 LDB: =============== DONE WITH MIGRATION ================ 67823.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48964000 48.0415 336.822 -251.299 336.822 -566.179 -71.9519 -251.299 -71.9519 813.729 GPRESSURE: 48964000 88.8136 218.27 -95.2557 304.669 -552.581 -49.0382 -127.952 36.5446 768.279 PRESSAVG: 48964000 68.1624 15.3491 6.73158 15.3491 -46.6286 14.2865 6.73158 14.2865 0.873995 GPRESSAVG: 48964000 67.1409 15.9813 5.06289 13.5139 -45.3525 14.7298 9.70527 12.1272 1.19528 TIMING: 48964000 CPU: 67825.5, 0.00832435/step Wall: 67825.5, 0.00832435/step, 2.39556 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48964000 1872.2676 10354.3660 6846.3263 85.7767 -67849.8887 -589.8186 0.0000 0.0000 21925.4049 -27355.5659 309.8390 -49280.9708 -27182.2646 311.1493 98.5305 101.5037 311486.1783 7.4692 7.6612 PRESSURE: 48964500 221.843 -197.292 -164.466 -197.292 378.532 84.9965 -164.466 84.9965 912.463 GPRESSURE: 48964500 255.715 56.6014 -121.109 -238.853 496.854 69.8981 -121.378 214.561 759.616 PRESSAVG: 48964500 23.8164 17.6548 -11.1948 17.6548 61.2752 3.06459 -11.1948 3.06459 42.3505 GPRESSAVG: 48964500 25.835 19.1465 -10.4579 18.5467 61.5424 2.06991 -11.9742 1.35883 42.3374 TIMING: 48964500 CPU: 67829.7, 0.00836047/step Wall: 67829.7, 0.00836047/step, 2.4048 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48964500 1887.4533 10322.2480 6843.5836 89.3947 -67730.9105 -602.6094 0.0000 0.0000 22087.2668 -27103.5735 312.1263 -49190.8403 -26932.2510 310.6179 504.2795 504.0615 311639.4625 42.4807 43.2383 WRITING COORDINATES TO DCD FILE AT STEP 48965000 WRITING COORDINATES TO RESTART FILE AT STEP 48965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48965000 241.367 -142.699 371.259 -142.699 123.315 12.6902 371.259 12.6902 331.136 GPRESSURE: 48965000 402.592 -23.6679 274.257 -36.1105 39.3121 -10.1836 262.543 -69.4297 280.155 PRESSAVG: 48965000 43.8054 -9.57707 21.5782 -9.57707 -62.4298 26.1618 21.5782 26.1618 -32.4722 GPRESSAVG: 48965000 45.8287 -10.4717 19.0458 -10.8051 -63.1224 26.9637 19.9592 27.5316 -30.5695 TIMING: 48965000 CPU: 67833.9, 0.00842334/step Wall: 67833.9, 0.00842334/step, 2.42171 hours remaining, 3852.460938 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: 48965000 1853.6512 10408.2086 6873.3411 73.8548 -67606.3619 -699.8759 0.0000 0.0000 21952.1120 -27145.0701 310.2164 -49097.1822 -26977.8863 311.3097 231.9391 240.6862 310081.2823 -17.0322 -15.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48965000 LDB: ============= START OF LOAD BALANCING ============== 67837 LDB: ============== END OF LOAD BALANCING =============== 67837 LDB: =============== DONE WITH MIGRATION ================ 67837 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67837.3 LDB: Largest compute 134 load 0.039886 is 13.5% of average load 0.296270 LDB: Average compute 0.010196 is 3.4% of average load 0.296270 LDB: TIME 67837.3 LOAD: AVG 0.29627 MAX 0.318959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67837.3 LOAD: AVG 0.29627 MAX 0.318959 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67837.3 LOAD: AVG 0.29627 MAX 0.312499 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67837.3 LDB: =============== DONE WITH MIGRATION ================ 67837.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48965500 -105.892 28.8069 -519.396 28.8069 215.381 350.41 -519.396 350.41 45.6691 GPRESSURE: 48965500 -43.0184 134.261 -521.928 47.5293 59.5714 249.005 -357.675 471.472 169.827 PRESSAVG: 48965500 8.06309 -25.8982 -13.5982 -25.8982 -15.421 85.9652 -13.5982 85.9652 -0.0945269 GPRESSAVG: 48965500 9.69649 -25.7386 -11.1722 -25.2931 -14.7476 84.6391 -13.4505 86.6042 -0.765928 TIMING: 48965500 CPU: 67838.1, 0.0083446/step Wall: 67838.1, 0.0083446/step, 2.39791 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48965500 1851.4778 10282.8875 6791.9275 88.9367 -67479.1674 -726.0200 0.0000 0.0000 21954.6993 -27235.2586 310.2529 -49189.9579 -27056.1569 310.5701 51.7192 62.1267 311652.5291 -2.4841 -1.9390 PRESSURE: 48966000 447.085 -10.9302 9.4263 -10.9302 280.947 33.0065 9.4263 33.0065 -338.947 GPRESSURE: 48966000 510.413 164.615 -114.009 -43.68 233.954 244.836 -26.8354 39.8753 -339.025 PRESSAVG: 48966000 -9.33398 68.0081 20.5777 68.0081 -7.87397 122.907 20.5777 122.907 20.387 GPRESSAVG: 48966000 -9.18884 66.9307 19.2632 66.2478 -9.60441 124.508 19.0503 122.451 19.9339 TIMING: 48966000 CPU: 67842.3, 0.0083369/step Wall: 67842.3, 0.0083369/step, 2.39454 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48966000 1929.5809 10214.4990 6846.6866 88.1490 -67384.6163 -676.5378 0.0000 0.0000 21974.3673 -27007.8714 310.5309 -48982.2387 -26834.3275 310.7712 129.6951 135.1138 311611.3678 1.0597 0.3802 PRESSURE: 48966500 -665.994 135.469 241.512 135.469 -401.02 -280.758 241.512 -280.758 -569.655 GPRESSURE: 48966500 -622.935 -36.5101 163.31 38.9381 -265.057 -134.252 153.113 -226.161 -703.29 PRESSAVG: 48966500 1.3318 3.45594 -48.0156 3.45594 -46.1476 -17.4084 -48.0156 -17.4084 9.11829 GPRESSAVG: 48966500 2.05645 0.896471 -48.4602 4.53648 -48.0018 -18.3643 -46.8641 -16.9757 6.61518 TIMING: 48966500 CPU: 67846.5, 0.00840063/step Wall: 67846.5, 0.00840063/step, 2.41168 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48966500 1882.4300 10305.0650 6883.9416 84.3460 -67362.2254 -931.5273 0.0000 0.0000 22049.6635 -27088.3066 311.5949 -49137.9701 -26915.6317 310.8393 -545.5565 -530.4274 311032.2620 -11.8992 -13.1101 LDB: ============= START OF LOAD BALANCING ============== 67850.4 LDB: ============== END OF LOAD BALANCING =============== 67850.4 LDB: =============== DONE WITH MIGRATION ================ 67850.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67850.7 LDB: Largest compute 754 load 0.042137 is 14.2% of average load 0.296999 LDB: Average compute 0.010209 is 3.4% of average load 0.296999 LDB: TIME 67850.7 LOAD: AVG 0.296999 MAX 0.319866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67850.7 LOAD: AVG 0.296999 MAX 0.319866 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67850.7 LOAD: AVG 0.296999 MAX 0.31312 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67850.7 LDB: =============== DONE WITH MIGRATION ================ 67850.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48967000 489.004 106.18 188.894 106.18 331.594 236.347 188.894 236.347 81.979 GPRESSURE: 48967000 530.651 180.6 192.976 50.2918 284.835 144.091 186.918 83.775 182.863 PRESSAVG: 48967000 19.9009 -36.077 46.4999 -36.077 -19.1686 -2.09427 46.4999 -2.09427 -3.63167 GPRESSAVG: 48967000 20.3578 -33.1909 45.8756 -36.1176 -20.0158 -0.239904 46.6607 -3.55485 -4.28377 TIMING: 48967000 CPU: 67850.7, 0.00837037/step Wall: 67850.7, 0.00837037/step, 2.40183 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48967000 1852.6511 10407.9482 6841.0686 85.2913 -68028.2138 -403.7316 0.0000 0.0000 21831.5135 -27413.4727 308.5121 -49244.9862 -27242.5545 310.1908 300.8590 332.7831 311654.2379 -0.9665 -1.3139 PRESSURE: 48967500 -187.967 -440.382 372.462 -440.382 -625.639 262.165 372.462 262.165 -367.002 GPRESSURE: 48967500 -120.95 -413.209 496.616 -330.031 -669.031 296.718 221.068 153.272 -450.707 PRESSAVG: 48967500 -35.8339 -1.17725 6.16906 -1.17725 -27.0982 -7.87679 6.16906 -7.87679 6.41027 GPRESSAVG: 48967500 -35.2307 -0.866237 4.95978 -0.680236 -29.1668 -8.04446 7.77812 -7.65748 3.97476 TIMING: 48967500 CPU: 67854.8, 0.00832984/step Wall: 67854.8, 0.00832984/step, 2.38904 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48967500 1845.1672 10314.7946 6828.4666 73.7482 -68010.8338 -563.7772 0.0000 0.0000 21794.0615 -27718.3730 307.9829 -49512.4345 -27544.5842 307.5161 -393.5361 -413.5626 312486.9123 -18.8406 -20.1409 PRESSURE: 48968000 165.217 75.3614 141.311 75.3614 155.42 122.256 141.311 122.256 -122.116 GPRESSURE: 48968000 201.341 125.854 81.6065 5.39379 25.734 93.6317 208.218 263.762 -14.718 PRESSAVG: 48968000 -27.802 13.6377 -1.49999 13.6377 -76.684 60.6503 -1.49999 60.6503 -1.90856 GPRESSAVG: 48968000 -26.4318 11.9114 0.446018 10.9846 -75.5767 62.407 -1.57188 59.2182 -1.01505 TIMING: 48968000 CPU: 67859, 0.00832268/step Wall: 67859, 0.00832268/step, 2.38584 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48968000 1820.0106 10318.2505 6889.6927 80.2868 -67922.1779 -477.0247 0.0000 0.0000 21859.0524 -27431.9095 308.9013 -49290.9619 -27259.7677 307.5947 66.1736 70.7856 312506.9443 -35.4649 -34.3412 LDB: ============= START OF LOAD BALANCING ============== 67863.7 LDB: ============== END OF LOAD BALANCING =============== 67863.7 LDB: =============== DONE WITH MIGRATION ================ 67863.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67864.1 LDB: Largest compute 754 load 0.037748 is 12.7% of average load 0.296300 LDB: Average compute 0.010180 is 3.4% of average load 0.296300 LDB: TIME 67864.1 LOAD: AVG 0.2963 MAX 0.316959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67864.1 LOAD: AVG 0.2963 MAX 0.316959 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67864.1 LOAD: AVG 0.2963 MAX 0.312226 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67864.1 LDB: =============== DONE WITH MIGRATION ================ 67864.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48968500 436.377 -176.454 -162.069 -176.454 466.64 25.3115 -162.069 25.3115 -192.419 GPRESSURE: 48968500 467.311 -153.91 -138.855 -193.408 393.759 45.6669 -149.455 -16.6198 -73.6297 PRESSAVG: 48968500 28.3007 43.1818 79.1296 43.1818 -49.9519 -9.13225 79.1296 -9.13225 -11.5337 GPRESSAVG: 48968500 30.2104 40.042 80.1984 43.332 -48.7382 -10.7347 79.7218 -9.25569 -13.0878 TIMING: 48968500 CPU: 67863.2, 0.00841325/step Wall: 67863.2, 0.00841325/step, 2.41063 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48968500 1877.9174 10333.7566 6860.1511 89.7275 -68133.2837 -411.0704 0.0000 0.0000 22014.0437 -27368.7578 311.0916 -49382.8015 -27187.0158 309.0677 236.8660 262.4802 311199.4878 -11.0616 -10.5385 PRESSURE: 48969000 492.815 -13.42 24.4423 -13.42 445.636 154.562 24.4423 154.562 198.441 GPRESSURE: 48969000 433.34 -114.26 -84.0472 89.8707 518.867 249.158 -59.1569 6.88112 259.854 PRESSAVG: 48969000 -72.4645 -50.8136 -36.9229 -50.8136 30.3591 -10.6152 -36.9229 -10.6152 3.773 GPRESSAVG: 48969000 -73.0584 -49.6548 -38.052 -50.3291 32.2233 -8.27446 -38.3697 -10.6862 3.37318 TIMING: 48969000 CPU: 67867.4, 0.0083638/step Wall: 67867.4, 0.0083638/step, 2.3953 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48969000 1830.4551 10369.1796 6819.1494 92.5395 -67790.7587 -558.9191 0.0000 0.0000 21845.3993 -27392.9549 308.7084 -49238.3542 -27226.3724 309.8533 378.9638 404.0202 310728.3416 -12.7775 -12.4873 PRESSURE: 48969500 360.957 145.457 -323.839 145.457 157.83 -6.87581 -323.839 -6.87581 -227.308 GPRESSURE: 48969500 295.22 -107.127 -69.298 107.614 198.67 57.8783 -301.902 28.273 -143.351 PRESSAVG: 48969500 -6.28248 25.3794 11.5691 25.3794 31.4958 8.55642 11.5691 8.55642 8.21551 GPRESSAVG: 48969500 -7.21322 23.0925 11.6236 21.5576 32.8814 9.02963 10.2663 8.19472 7.32049 TIMING: 48969500 CPU: 67871.6, 0.00839105/step Wall: 67871.6, 0.00839105/step, 2.40194 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48969500 1919.7291 10422.5328 6858.9741 93.5223 -68001.5748 -454.5942 0.0000 0.0000 21783.5295 -27377.8812 307.8341 -49161.4107 -27215.9057 310.5696 97.1596 116.8463 309982.6634 11.1429 10.9962 LDB: ============= START OF LOAD BALANCING ============== 67877.1 LDB: ============== END OF LOAD BALANCING =============== 67877.1 LDB: =============== DONE WITH MIGRATION ================ 67877.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67877.5 LDB: Largest compute 952 load 0.042110 is 14.2% of average load 0.296446 LDB: Average compute 0.010227 is 3.4% of average load 0.296446 LDB: TIME 67877.5 LOAD: AVG 0.296446 MAX 0.318875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67877.5 LOAD: AVG 0.296446 MAX 0.318875 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67877.5 LOAD: AVG 0.296446 MAX 0.312472 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67877.5 LDB: =============== DONE WITH MIGRATION ================ 67877.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48970000 14.1128 -147.703 -14.305 -147.703 -320.022 591.668 -14.305 591.668 -761.418 GPRESSURE: 48970000 -82.5643 -439.556 -145.261 -124.943 -320.591 376.741 -96.3227 613.738 -642.008 PRESSAVG: 48970000 25.7196 24.9952 18.2005 24.9952 -15.1465 -2.2965 18.2005 -2.2965 -2.79755 GPRESSAVG: 48970000 25.3398 25.4898 18.1907 25.9368 -17.2242 -3.64611 18.1695 0.204077 -1.53598 TIMING: 48970000 CPU: 67875.8, 0.00839672/step Wall: 67875.8, 0.00839672/step, 2.40239 hours remaining, 3852.460938 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: 48970000 1901.8640 10366.8477 6803.2168 80.4213 -67563.5041 -731.4096 0.0000 0.0000 21793.6704 -27348.8936 307.9774 -49142.5639 -27184.0115 309.8507 -355.7755 -348.3876 311102.7409 2.5918 2.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48970000 WRITING COORDINATES TO DCD FILE AT STEP 48970000 WRITING COORDINATES TO RESTART FILE AT STEP 48970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48970500 -335.833 -23.4854 -31.2442 -23.4854 -288.266 187.063 -31.2442 187.063 -321.294 GPRESSURE: 48970500 -383.283 40.1127 -67.8153 190.251 -283.04 351.686 48.5632 198.631 -200.577 PRESSAVG: 48970500 -12.0014 60.0059 17.6271 60.0059 5.96929 61.5398 17.6271 61.5398 -15.176 GPRESSAVG: 48970500 -12.8101 61.9362 16.557 59.3235 6.83144 60.6465 17.0856 61.6525 -15.3495 TIMING: 48970500 CPU: 67880, 0.0084274/step Wall: 67880, 0.0084274/step, 2.41 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48970500 1838.3500 10376.9355 6905.2291 80.2988 -67784.6382 -656.7004 0.0000 0.0000 21935.4536 -27305.0716 309.9810 -49240.5253 -27129.8823 310.2933 -315.1311 -288.9664 311435.1245 -7.0694 -7.1094 PRESSURE: 48971000 -516.523 189.056 26.0431 189.056 187.622 -212.59 26.0431 -212.59 -216.29 GPRESSURE: 48971000 -450.474 88.4513 -21.1804 130.624 187.147 -247.379 -196.101 -153.343 -197.807 PRESSAVG: 48971000 -40.442 65.6932 91.7466 65.6932 41.5949 23.7405 91.7466 23.7405 1.65703 GPRESSAVG: 48971000 -40.7917 65.1072 92.1546 64.2947 39.2745 22.2349 94.1468 23.4888 3.08365 TIMING: 48971000 CPU: 67884.2, 0.00835252/step Wall: 67884.2, 0.00835252/step, 2.38743 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48971000 1804.3159 10317.1298 6840.3456 82.0784 -67873.5194 -608.8848 0.0000 0.0000 21825.0885 -27613.4461 308.4213 -49438.5346 -27432.3456 309.6970 -181.7306 -153.7109 309882.2474 0.9366 0.5221 PRESSURE: 48971500 -806.726 92.9449 53.8102 92.9449 -574.006 -230.124 53.8102 -230.124 179.498 GPRESSURE: 48971500 -777.309 44.6873 -85.3011 89.5451 -551.706 -115.18 87.3008 -209.94 194.691 PRESSAVG: 48971500 3.03088 13.2468 68.6121 13.2468 -7.67845 -31.0386 68.6121 -31.0386 19.6536 GPRESSAVG: 48971500 1.92255 15.7422 70.3568 12.6622 -5.21232 -29.3181 66.4872 -32.748 19.2896 TIMING: 48971500 CPU: 67888.3, 0.00837066/step Wall: 67888.3, 0.00837066/step, 2.39145 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48971500 1913.0887 10310.5996 6842.2303 73.9669 -67906.1521 -552.6953 0.0000 0.0000 22240.6835 -27078.2784 314.2943 -49318.9620 -26905.3289 310.0944 -400.4113 -378.1082 311731.8610 5.0020 5.3333 LDB: ============= START OF LOAD BALANCING ============== 67890.6 LDB: ============== END OF LOAD BALANCING =============== 67890.6 LDB: =============== DONE WITH MIGRATION ================ 67890.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67890.9 LDB: Largest compute 2936 load 0.040347 is 13.6% of average load 0.296242 LDB: Average compute 0.010216 is 3.4% of average load 0.296242 LDB: TIME 67890.9 LOAD: AVG 0.296242 MAX 0.323711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67890.9 LOAD: AVG 0.296242 MAX 0.323711 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67890.9 LOAD: AVG 0.296242 MAX 0.312191 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67890.9 LDB: =============== DONE WITH MIGRATION ================ 67890.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48972000 37.8545 -11.3477 -84.1461 -11.3477 -332.658 -242.869 -84.1461 -242.869 -186.989 GPRESSURE: 48972000 162.206 5.40806 -101.8 71.2233 -332.72 -184.782 -25.7053 -176.104 -250.471 PRESSAVG: 48972000 11.7272 2.04081 77.8283 2.04081 -39.8619 8.19162 77.8283 8.19162 19.718 GPRESSAVG: 48972000 12.5886 -0.176026 77.4094 2.08057 -40.1008 6.74059 77.3559 8.58595 19.8448 TIMING: 48972000 CPU: 67892.5, 0.00837905/step Wall: 67892.5, 0.00837905/step, 2.39268 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48972000 1840.5694 10383.2219 6862.2986 90.8616 -67512.3177 -711.1828 0.0000 0.0000 22052.8439 -26993.7051 311.6399 -49046.5490 -26828.1888 311.5729 -160.5975 -140.3282 311237.3297 -2.8055 -2.5558 PRESSURE: 48972500 386.477 233.683 267.04 233.683 527.267 414.299 267.04 414.299 -148.883 GPRESSURE: 48972500 380.286 201.644 168.132 241.187 490.332 296.37 155.587 342.829 -79.5921 PRESSAVG: 48972500 3.10469 -11.7239 13.3003 -11.7239 -16.7139 17.2925 13.3003 17.2925 -3.40007 GPRESSAVG: 48972500 1.81318 -10.5031 12.4614 -8.49591 -14.2845 17.7988 10.8469 15.6628 -3.27146 TIMING: 48972500 CPU: 67896.7, 0.00836077/step Wall: 67896.7, 0.00836077/step, 2.3863 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48972500 1879.1008 10286.6761 6859.1845 88.3490 -68035.6374 -383.8595 0.0000 0.0000 21908.9595 -27397.2270 309.6066 -49306.1865 -27230.5734 310.8457 254.9535 263.6751 309712.8267 -5.6698 -5.2476 PRESSURE: 48973000 43.4404 -16.5946 118.89 -16.5946 563.927 122.542 118.89 122.542 -293.81 GPRESSURE: 48973000 163.375 -1.30082 81.1551 -163.603 557.338 48.1032 164.868 83.0723 -259.176 PRESSAVG: 48973000 9.97988 5.8476 -0.650262 5.8476 -5.08989 -47.9405 -0.650262 -47.9405 22.9841 GPRESSAVG: 48973000 9.22708 6.34738 0.00801835 6.71548 -4.63162 -45.7701 -2.72185 -45.7707 23.3463 TIMING: 48973000 CPU: 67900.9, 0.00839299/step Wall: 67900.9, 0.00839299/step, 2.39433 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48973000 1850.1871 10359.9574 6902.8228 87.1887 -67486.0170 -765.5199 0.0000 0.0000 21817.9282 -27233.4527 308.3202 -49051.3810 -27060.8606 310.2200 104.5192 153.8455 311107.8514 9.2914 9.3139 LDB: ============= START OF LOAD BALANCING ============== 67904 LDB: ============== END OF LOAD BALANCING =============== 67904 LDB: =============== DONE WITH MIGRATION ================ 67904 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67904.3 LDB: Largest compute 754 load 0.042145 is 14.2% of average load 0.296001 LDB: Average compute 0.010207 is 3.4% of average load 0.296001 LDB: TIME 67904.3 LOAD: AVG 0.296001 MAX 0.315245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67904.3 LOAD: AVG 0.296001 MAX 0.315245 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67904.3 LOAD: AVG 0.296001 MAX 0.311744 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67904.3 LDB: =============== DONE WITH MIGRATION ================ 67904.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48973500 -283.218 -71.0156 1.77386 -71.0156 -174.271 -33.2745 1.77386 -33.2745 10.6673 GPRESSURE: 48973500 -169.908 -111.247 5.49187 -214.683 -181.686 -192.94 201.811 -208.029 10.4797 PRESSAVG: 48973500 20.4104 50.308 20.4165 50.308 -20.7102 10.2 20.4165 10.2 -5.67286 GPRESSAVG: 48973500 19.8429 48.176 21.1181 49.2385 -17.0675 8.12849 20.633 9.41933 -5.61402 TIMING: 48973500 CPU: 67905.1, 0.00834415/step Wall: 67905.1, 0.00834415/step, 2.37924 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48973500 1861.7476 10499.5316 6843.9290 82.3736 -67921.3404 -548.5622 0.0000 0.0000 21901.5854 -27280.7354 309.5024 -49182.3207 -27115.1194 310.2368 -148.9407 -113.7047 311336.2025 -1.9909 -0.9462 PRESSURE: 48974000 73.3113 -320.665 -50.9929 -320.665 334.481 -16.9412 -50.9929 -16.9412 789.383 GPRESSURE: 48974000 108.533 -188.344 -106.4 -298.332 225.771 13.2263 1.62524 94.7743 935.404 PRESSAVG: 48974000 -29.7043 53.8957 13.7712 53.8957 1.54108 -21.3906 13.7712 -21.3906 -19.5186 GPRESSAVG: 48974000 -30.3522 54.2026 13.9798 52.9065 -0.233229 -20.3729 14.8935 -21.622 -19.9917 TIMING: 48974000 CPU: 67909.3, 0.0084152/step Wall: 67909.3, 0.0084152/step, 2.39833 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48974000 1838.5547 10268.6014 6829.8399 85.3997 -67969.1170 -529.4998 0.0000 0.0000 22046.0507 -27430.1704 311.5439 -49476.2210 -27253.7463 309.7298 399.0585 423.2357 310265.6820 -15.8939 -16.8591 PRESSURE: 48974500 47.731 258.064 -29.9878 258.064 104.04 -216.325 -29.9878 -216.325 3.37998 GPRESSURE: 48974500 38.6137 388.722 -44.1595 314.894 165.477 -174.76 -54.9146 -327.862 48.5104 PRESSAVG: 48974500 28.5525 4.35106 -1.9119 4.35106 -17.9926 36.9739 -1.9119 36.9739 2.3792 GPRESSAVG: 48974500 30.8181 1.80531 0.6281 8.43209 -15.9208 38.1074 -3.20843 39.2904 0.287624 TIMING: 48974500 CPU: 67913.5, 0.00845315/step Wall: 67913.5, 0.00845315/step, 2.40797 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48974500 1880.9264 10392.3550 6846.3924 79.3153 -68029.2806 -486.5083 0.0000 0.0000 21960.2952 -27356.5045 310.3320 -49316.7997 -27183.5380 310.5459 51.7170 84.2003 312953.8748 4.3130 5.0616 LDB: ============= START OF LOAD BALANCING ============== 67917.4 LDB: ============== END OF LOAD BALANCING =============== 67917.4 LDB: =============== DONE WITH MIGRATION ================ 67917.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67917.8 LDB: Largest compute 754 load 0.040509 is 13.7% of average load 0.295318 LDB: Average compute 0.010172 is 3.4% of average load 0.295318 LDB: TIME 67917.8 LOAD: AVG 0.295318 MAX 0.32084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67917.8 LOAD: AVG 0.295318 MAX 0.32084 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67917.8 LOAD: AVG 0.295318 MAX 0.311437 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67917.8 LDB: =============== DONE WITH MIGRATION ================ 67917.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48975000 WRITING COORDINATES TO RESTART FILE AT STEP 48975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48975000 73.2111 67.5404 -397.361 67.5404 -238.592 -272.739 -397.361 -272.739 -12.6678 GPRESSURE: 48975000 110.151 -10.1756 -278.831 200.077 -291.336 -48.9821 -228.957 -222.617 181.479 PRESSAVG: 48975000 -0.105892 43.6348 -24.2267 43.6348 -23.784 38.1451 -24.2267 38.1451 -15.7179 GPRESSAVG: 48975000 -0.677751 47.2807 -25.6998 41.0963 -22.4408 37.963 -24.2991 37.7067 -16.7583 TIMING: 48975000 CPU: 67917.7, 0.0083834/step Wall: 67917.7, 0.0083834/step, 2.38694 hours remaining, 3852.460938 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: 48975000 1839.1048 10485.7393 6840.8190 86.9509 -67757.1779 -673.5695 0.0000 0.0000 21787.4897 -27390.6437 307.8900 -49178.1334 -27216.7753 309.8500 -59.3496 0.0981 310828.2110 -13.2026 -13.2923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48975000 PRESSURE: 48975500 -355.422 102.855 -256.722 102.855 -86.2711 212.457 -256.722 212.457 341.753 GPRESSURE: 48975500 -387.874 139.031 -200.683 316.258 -72.9552 52.3069 -289.188 182.977 401.249 PRESSAVG: 48975500 -16.8316 84.7677 11.0855 84.7677 3.02043 -19.0535 11.0855 -19.0535 43.3959 GPRESSAVG: 48975500 -15.0784 84.6857 10.0226 85.5718 4.73468 -17.6185 13.841 -17.7009 44.0201 TIMING: 48975500 CPU: 67921.9, 0.00843323/step Wall: 67921.9, 0.00843323/step, 2.39996 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48975500 1877.4998 10445.6063 6870.4033 93.7390 -67799.2467 -679.4818 0.0000 0.0000 21938.9311 -27252.5490 310.0301 -49191.4801 -27081.6157 310.4759 -33.3134 -19.8599 311857.6989 9.8616 11.2254 PRESSURE: 48976000 -188.739 -98.583 155.411 -98.583 -259.053 -233.438 155.411 -233.438 -497.776 GPRESSURE: 48976000 -274.383 -10.2976 22.8927 -104.653 -87.4451 -263.043 274.802 -317.27 -513.053 PRESSAVG: 48976000 -17.9288 18.4014 -2.12214 18.4014 -17.8982 31.3811 -2.12214 31.3811 2.567 GPRESSAVG: 48976000 -16.6225 18.6324 -2.37816 18.4526 -18.6893 31.3218 -3.01521 29.0766 1.54217 TIMING: 48976000 CPU: 67926.1, 0.00838447/step Wall: 67926.1, 0.00838447/step, 2.38491 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48976000 1835.0510 10402.5361 6921.2480 78.1774 -67978.4872 -721.2490 0.0000 0.0000 21855.4485 -27607.2751 308.8504 -49462.7237 -27435.2478 309.2187 -315.1893 -291.6269 310709.3598 -11.0867 -11.2566 LDB: ============= START OF LOAD BALANCING ============== 67930.9 LDB: ============== END OF LOAD BALANCING =============== 67930.9 LDB: =============== DONE WITH MIGRATION ================ 67930.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67931.2 LDB: Largest compute 754 load 0.041591 is 14.0% of average load 0.297415 LDB: Average compute 0.010247 is 3.4% of average load 0.297415 LDB: TIME 67931.2 LOAD: AVG 0.297415 MAX 0.319344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67931.2 LOAD: AVG 0.297415 MAX 0.319344 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67931.2 LOAD: AVG 0.297415 MAX 0.313239 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67931.2 LDB: =============== DONE WITH MIGRATION ================ 67931.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48976500 377.383 125.637 24.5477 125.637 662.206 5.83181 24.5477 5.83181 813.465 GPRESSURE: 48976500 508.562 123.056 -7.94682 128.106 730.46 47.3692 103.565 43.5801 683.447 PRESSAVG: 48976500 40.9675 22.3896 -54.3629 22.3896 40.615 -1.85863 -54.3629 -1.85863 32.3991 GPRESSAVG: 48976500 41.2016 23.0105 -53.8155 21.509 40.3632 -2.25707 -53.7935 1.74867 31.9034 TIMING: 48976500 CPU: 67930.3, 0.00841037/step Wall: 67930.3, 0.00841037/step, 2.39112 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48976500 1888.4529 10321.6500 6848.1564 72.3099 -68097.9664 -457.8905 0.0000 0.0000 21791.1476 -27634.1400 307.9417 -49425.2876 -27460.0556 309.5748 617.6846 640.8232 309765.2150 37.9939 37.8227 PRESSURE: 48977000 -206.542 -86.4215 -164.896 -86.4215 -389.389 -82.0529 -164.896 -82.0529 119.871 GPRESSURE: 48977000 -112.198 -196.265 -127.986 -93.4957 -311.5 -77.9459 -164.674 -196.185 47.0475 PRESSAVG: 48977000 57.3672 9.37876 13.1586 9.37876 -39.6663 0.209783 13.1586 0.209783 -7.7243 GPRESSAVG: 48977000 59.2389 7.62792 12.4264 8.76329 -37.8514 0.74242 11.3122 -0.320718 -8.23338 TIMING: 48977000 CPU: 67934.5, 0.00834317/step Wall: 67934.5, 0.00834317/step, 2.37085 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48977000 1840.0425 10445.7234 6815.0802 88.8335 -67946.4498 -579.0449 0.0000 0.0000 21997.2343 -27338.5808 310.8540 -49335.8151 -27167.0084 308.4213 -158.6865 -125.5502 310954.8326 3.3255 4.3847 PRESSURE: 48977500 618.919 -12.8632 -162.006 -12.8632 160.431 365.467 -162.006 365.467 629.937 GPRESSURE: 48977500 624.309 -7.52803 -158.401 65.8533 350.376 205.938 60.2383 285.27 488.616 PRESSAVG: 48977500 114.531 -38.3072 -53.8595 -38.3072 -94.2904 -19.2111 -53.8595 -19.2111 12.0462 GPRESSAVG: 48977500 113.889 -38.317 -54.7777 -37.7202 -93.7155 -19.3042 -53.15 -18.7686 14.6631 TIMING: 48977500 CPU: 67938.7, 0.00842563/step Wall: 67938.7, 0.00842563/step, 2.39311 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48977500 1833.1644 10324.5263 6873.9012 83.3719 -68000.8332 -435.6089 0.0000 0.0000 21943.2052 -27378.2732 310.0905 -49321.4783 -27214.3691 309.6783 469.7623 487.7672 309152.2033 10.7621 11.6123 LDB: ============= START OF LOAD BALANCING ============== 67944.3 LDB: ============== END OF LOAD BALANCING =============== 67944.3 LDB: =============== DONE WITH MIGRATION ================ 67944.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67944.7 LDB: Largest compute 754 load 0.040647 is 13.7% of average load 0.296244 LDB: Average compute 0.010198 is 3.4% of average load 0.296244 LDB: TIME 67944.7 LOAD: AVG 0.296244 MAX 0.318678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67944.7 LOAD: AVG 0.296244 MAX 0.318678 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67944.7 LOAD: AVG 0.296244 MAX 0.311269 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67944.7 LDB: =============== DONE WITH MIGRATION ================ 67944.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48978000 72.5512 -102.938 247.169 -102.938 291.669 -35.7929 247.169 -35.7929 327.591 GPRESSURE: 48978000 91.0133 -101.644 248.141 -212.086 270.597 -143.46 321.635 7.14897 409.832 PRESSAVG: 48978000 14.8932 -52.8452 -21.8867 -52.8452 -35.6544 4.83072 -21.8867 4.83072 -16.0894 GPRESSAVG: 48978000 16.6252 -51.9252 -21.3936 -53.3076 -34.9615 4.93354 -23.0883 6.52652 -17.2372 TIMING: 48978000 CPU: 67942.9, 0.00847714/step Wall: 67942.9, 0.00847713/step, 2.40656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48978000 1856.3971 10312.6767 6850.1041 75.2470 -68043.0043 -425.0353 0.0000 0.0000 21865.0090 -27508.6056 308.9855 -49373.6146 -27333.3280 308.9610 230.6036 257.1471 312093.0632 -12.2835 -11.8578 PRESSURE: 48978500 -343.177 -347.856 52.6127 -347.856 131.149 316.491 52.6127 316.491 5.24076 GPRESSURE: 48978500 -391.293 -335.761 -97.5352 -430.781 242.428 272.52 62.5243 376.942 11.0611 PRESSAVG: 48978500 1.16988 -65.7256 -14.1278 -65.7256 42.6469 -23.5443 -14.1278 -23.5443 -0.973583 GPRESSAVG: 48978500 2.58303 -65.533 -15.1285 -66.5404 44.8074 -24.2129 -15.9252 -22.6297 -0.88903 TIMING: 48978500 CPU: 67947.1, 0.00836122/step Wall: 67947.1, 0.00836122/step, 2.3725 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48978500 1920.9650 10274.4086 6886.8978 86.2653 -68231.6699 -488.1829 0.0000 0.0000 21935.8488 -27615.4672 309.9866 -49551.3160 -27441.4609 308.5411 -68.9291 -45.9348 310812.5425 14.2811 15.5005 PRESSURE: 48979000 -179.562 -128.333 -35.1202 -128.333 272.195 44.9792 -35.1202 44.9792 -236.19 GPRESSURE: 48979000 -242.164 150.484 38.9995 12.0644 395.098 228.648 -101.653 -43.2556 -265.873 PRESSAVG: 48979000 7.78266 -41.4208 -31.1014 -41.4208 -32.4277 17.5395 -31.1014 17.5395 -23.8807 GPRESSAVG: 48979000 7.07716 -40.9778 -29.9442 -40.6795 -30.2092 17.437 -30.9665 18.4819 -25.0838 TIMING: 48979000 CPU: 67951.3, 0.00835821/step Wall: 67951.3, 0.00835821/step, 2.37048 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48979000 1901.8365 10284.0586 6874.5324 87.1366 -68219.7805 -523.4355 0.0000 0.0000 22104.4031 -27491.2489 312.3685 -49595.6519 -27315.0054 308.4827 -47.8526 -37.6465 310499.9114 -16.1752 -16.0719 PRESSURE: 48979500 425.894 -404.378 16.8464 -404.378 340.979 -161.849 16.8464 -161.849 -703.094 GPRESSURE: 48979500 215.777 -343.819 -65.1989 -610.32 374.183 -244.808 120.955 -87.8849 -594.728 PRESSAVG: 48979500 -10.0942 -5.74726 65.729 -5.74726 -8.04091 -67.4733 65.729 -67.4733 26.2816 GPRESSAVG: 48979500 -6.92942 -8.45594 64.9165 -4.58479 -8.99449 -67.1812 64.6035 -66.4137 26.6361 TIMING: 48979500 CPU: 67955.5, 0.00831202/step Wall: 67955.5, 0.00831202/step, 2.35623 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48979500 1852.6916 10209.8638 6868.1694 84.1833 -67982.9558 -626.0303 0.0000 0.0000 21972.0438 -27622.0342 310.4980 -49594.0780 -27444.4440 308.8814 21.2597 -1.5895 311037.9642 2.7155 3.5707 LDB: ============= START OF LOAD BALANCING ============== 67957.7 LDB: ============== END OF LOAD BALANCING =============== 67957.7 LDB: =============== DONE WITH MIGRATION ================ 67957.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67958 LDB: Largest compute 754 load 0.038587 is 13.0% of average load 0.295716 LDB: Average compute 0.010192 is 3.4% of average load 0.295716 LDB: TIME 67958 LOAD: AVG 0.295716 MAX 0.3175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67958 LOAD: AVG 0.295716 MAX 0.3175 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67958 LOAD: AVG 0.295716 MAX 0.311826 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67958 LDB: =============== DONE WITH MIGRATION ================ 67958 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48980000 WRITING COORDINATES TO RESTART FILE AT STEP 48980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48980000 0.00580841 16.5681 -17.9419 16.5681 190.799 509.578 -17.9419 509.578 699.446 GPRESSURE: 48980000 80.4954 124.092 -69.6368 34.3515 246.234 584.064 -82.5377 370.979 742.785 PRESSAVG: 48980000 3.31003 -26.5827 30.1932 -26.5827 -6.91461 -5.68583 30.1932 -5.68583 1.72994 GPRESSAVG: 48980000 2.27045 -24.7834 30.8354 -27.7697 -5.64737 -6.93555 31.2326 -5.36981 -0.789292 TIMING: 48980000 CPU: 67959.7, 0.00842059/step Wall: 67959.7, 0.00842059/step, 2.38583 hours remaining, 3852.460938 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: 48980000 1813.7527 10329.5798 6809.6331 83.4063 -67921.3613 -544.4152 0.0000 0.0000 22098.6488 -27330.7557 312.2872 -49429.4045 -27150.0994 309.3230 296.7504 356.5048 310399.5611 -0.6249 -1.3887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48980000 PRESSURE: 48980500 -378.085 -324.767 -82.1859 -324.767 -319.551 364.921 -82.1859 364.921 -412.823 GPRESSURE: 48980500 -333.498 -281.144 43.0246 -238.751 -322.825 458.052 -0.536913 302.017 -484.3 PRESSAVG: 48980500 -61.8598 25.2919 38.6612 25.2919 39.8862 -17.8149 38.6612 -17.8149 19.9609 GPRESSAVG: 48980500 -62.286 25.9495 38.3937 25.5489 38.4302 -16.5539 38.2161 -19.3298 20.5225 TIMING: 48980500 CPU: 67963.9, 0.00843257/step Wall: 67963.9, 0.00843257/step, 2.38806 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48980500 1887.3306 10394.3642 6806.7773 79.5308 -67585.7447 -739.1119 0.0000 0.0000 21970.0153 -27186.8383 310.4694 -49156.8536 -27009.5042 311.4470 -370.1532 -380.2075 312086.4158 -0.6709 -1.1111 PRESSURE: 48981000 -298.834 -18.0275 403.274 -18.0275 490.549 -108.135 403.274 -108.135 -233.821 GPRESSURE: 48981000 -323.4 -182.265 375.087 -13.691 568.141 -16.8475 500.638 -101.77 -239.272 PRESSAVG: 48981000 -8.06705 -24.6527 -0.684719 -24.6527 -2.1372 -48.0141 -0.684719 -48.0141 11.2264 GPRESSAVG: 48981000 -8.41878 -24.9239 0.252683 -24.3205 -2.57927 -48.5716 -1.32119 -47.7099 11.5265 TIMING: 48981000 CPU: 67968.1, 0.00840361/step Wall: 67968.1, 0.00840361/step, 2.37869 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48981000 1861.4338 10381.7555 6877.9105 77.5332 -67799.4080 -553.8968 0.0000 0.0000 21989.5256 -27165.1462 310.7451 -49154.6718 -26986.0058 311.5114 -14.0353 1.8229 311302.3555 0.3407 0.1762 LDB: ============= START OF LOAD BALANCING ============== 67971.2 LDB: ============== END OF LOAD BALANCING =============== 67971.2 LDB: =============== DONE WITH MIGRATION ================ 67971.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67971.5 LDB: Largest compute 754 load 0.044506 is 14.9% of average load 0.297912 LDB: Average compute 0.010237 is 3.4% of average load 0.297912 LDB: TIME 67971.5 LOAD: AVG 0.297912 MAX 0.321074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67971.5 LOAD: AVG 0.297912 MAX 0.321074 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67971.5 LOAD: AVG 0.297912 MAX 0.314213 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67971.5 LDB: =============== DONE WITH MIGRATION ================ 67971.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48981500 -246.297 -32.8242 140.374 -32.8242 -512.167 -36.4471 140.374 -36.4471 -75.2037 GPRESSURE: 48981500 -411.689 -116.235 66.2011 141.879 -402.534 -128.932 133.915 194.647 26.2539 PRESSAVG: 48981500 -31.8585 8.08739 8.5656 8.08739 8.65463 -2.85898 8.5656 -2.85898 4.5668 GPRESSAVG: 48981500 -32.2034 5.66933 8.24197 6.47386 8.98162 -5.06536 8.00818 -0.0945209 3.91072 TIMING: 48981500 CPU: 67972.3, 0.00839039/step Wall: 67972.3, 0.00839039/step, 2.37378 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48981500 1915.5447 10336.7074 6885.9773 82.4121 -67670.8951 -657.2582 0.0000 0.0000 21901.5499 -27205.9619 309.5019 -49107.5118 -27048.0139 310.3130 -277.8893 -262.6565 312229.7412 -6.2124 -6.4370 PRESSURE: 48982000 782.888 -231.985 329.982 -231.985 644.195 391.726 329.982 391.726 -77.8188 GPRESSURE: 48982000 613.307 -229.721 359.344 -118.863 609.374 472 192.586 212.424 161.939 PRESSAVG: 48982000 -16.3565 -18.4522 43.5499 -18.4522 -10.577 -25.1173 43.5499 -25.1173 -4.68538 GPRESSAVG: 48982000 -18.3895 -18.4478 43.3316 -16.6735 -11.4247 -23.7779 43.8159 -25.8203 -6.37038 TIMING: 48982000 CPU: 67976.5, 0.0083464/step Wall: 67976.5, 0.0083464/step, 2.36018 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48982000 1853.9814 10370.2112 6859.7799 88.5715 -67807.8441 -532.9190 0.0000 0.0000 21678.1544 -27490.0647 306.3449 -49168.2191 -27332.0879 309.4676 449.7548 461.5402 310618.2940 -10.5396 -12.0615 PRESSURE: 48982500 960.316 -44.9078 -677.232 -44.9078 -177.367 -2.14131 -677.232 -2.14131 408.017 GPRESSURE: 48982500 766.469 -176.291 -582.719 -45.7214 91.3799 14.1005 -579.375 -37.3785 372.49 PRESSAVG: 48982500 30.5481 -21.4273 -13.1814 -21.4273 -33.2906 52.8428 -13.1814 52.8428 -2.00579 GPRESSAVG: 48982500 33.1932 -20.9314 -12.1157 -23.3298 -33.6256 50.8489 -14.2409 48.9178 -2.68209 TIMING: 48982500 CPU: 67980.6, 0.00835815/step Wall: 67980.6, 0.00835815/step, 2.36234 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48982500 1802.8489 10197.6997 6859.6242 79.5293 -68032.9363 -587.9264 0.0000 0.0000 21961.8337 -27719.3269 310.3538 -49681.1606 -27540.2509 307.8393 396.9886 410.1129 311050.0572 -1.5828 -1.0382 LDB: ============= START OF LOAD BALANCING ============== 67984.5 LDB: ============== END OF LOAD BALANCING =============== 67984.5 LDB: =============== DONE WITH MIGRATION ================ 67984.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67984.9 LDB: Largest compute 754 load 0.042565 is 14.3% of average load 0.298000 LDB: Average compute 0.010219 is 3.4% of average load 0.298000 LDB: TIME 67984.9 LOAD: AVG 0.298 MAX 0.319588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67984.9 LOAD: AVG 0.298 MAX 0.319588 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67984.9 LOAD: AVG 0.298 MAX 0.314038 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67984.9 LDB: =============== DONE WITH MIGRATION ================ 67984.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48983000 86.1034 -134.322 131.102 -134.322 475.974 -186.782 131.102 -186.782 261.005 GPRESSURE: 48983000 47.7568 28.9844 99.3751 -142.343 503.913 -197.623 230.489 15.8307 238.263 PRESSAVG: 48983000 -17.2033 -5.84197 1.05671 -5.84197 9.47999 93.7159 1.05671 93.7159 16.324 GPRESSAVG: 48983000 -17.2782 -2.94797 2.27305 -3.28681 7.63905 93.1583 0.906316 92.8732 16.7883 TIMING: 48983000 CPU: 67984.8, 0.00837075/step Wall: 67984.8, 0.00837075/step, 2.36474 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48983000 1825.9194 10294.9847 6853.4056 86.9128 -67957.4618 -597.8481 0.0000 0.0000 21824.5297 -27669.5577 308.4134 -49494.0874 -27498.0662 307.5401 274.3608 263.3108 309215.9882 2.8669 2.3831 PRESSURE: 48983500 -489.193 -145.372 84.4222 -145.372 -442.121 -97.7563 84.4222 -97.7563 -8.40489 GPRESSURE: 48983500 -483.936 -115.855 -40.4024 -58.1746 -338.667 -80.9586 116.322 -151.729 -6.62521 PRESSAVG: 48983500 -23.6332 16.511 -27.5354 16.511 -28.7874 96.1218 -27.5354 96.1218 -4.65292 GPRESSAVG: 48983500 -23.1458 15.7111 -29.3467 16.2341 -27.2674 97.1642 -28.6465 94.9563 -5.66979 TIMING: 48983500 CPU: 67989, 0.00841114/step Wall: 67989, 0.00841114/step, 2.37498 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48983500 1853.5199 10316.7005 6901.0668 78.6849 -67796.2846 -704.6147 0.0000 0.0000 21979.3194 -27371.6078 310.6009 -49350.9273 -27193.1598 308.6212 -313.2398 -276.4095 311634.4466 -19.0245 -18.6943 PRESSURE: 48984000 -269.759 -217.012 -16.8785 -217.012 -260.934 -267.912 -16.8785 -267.912 -286.675 GPRESSURE: 48984000 -279.801 -237.829 -34.8989 -234.349 -266.365 -297.456 -107.997 -256.537 -244.771 PRESSAVG: 48984000 -29.4678 -1.92031 36.9569 -1.92031 -37.3348 -71.2856 36.9569 -71.2856 -41.3093 GPRESSAVG: 48984000 -31.1803 -0.785176 38.1406 -1.2511 -36.6181 -71.2481 35.6222 -69.568 -40.464 TIMING: 48984000 CPU: 67993.2, 0.00839282/step Wall: 67993.2, 0.00839282/step, 2.36864 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48984000 1886.5811 10293.6013 6939.9550 79.1233 -67830.2089 -645.8413 0.0000 0.0000 21870.2995 -27406.4898 309.0602 -49276.7894 -27233.0423 309.0820 -272.4561 -263.6457 311664.3772 -36.0373 -36.0874 LDB: ============= START OF LOAD BALANCING ============== 67998 LDB: ============== END OF LOAD BALANCING =============== 67998 LDB: =============== DONE WITH MIGRATION ================ 67998 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67998.3 LDB: Largest compute 952 load 0.043657 is 14.8% of average load 0.295759 LDB: Average compute 0.010158 is 3.4% of average load 0.295759 LDB: TIME 67998.3 LOAD: AVG 0.295759 MAX 0.320647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 67998.3 LOAD: AVG 0.295759 MAX 0.320647 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 67998.3 LOAD: AVG 0.295759 MAX 0.311876 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 67998.3 LDB: =============== DONE WITH MIGRATION ================ 67998.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48984500 186.266 28.8763 392.908 28.8763 290.697 -171.125 392.908 -171.125 -10.7724 GPRESSURE: 48984500 312.512 214.288 419.64 182.487 169.353 -184.566 434.676 -261.583 25.5469 PRESSAVG: 48984500 2.46231 -54.5681 84.3706 -54.5681 1.66438 -80.8178 84.3706 -80.8178 15.2582 GPRESSAVG: 48984500 2.53901 -56.4435 85.1924 -53.629 3.88791 -83.6168 83.9904 -80.7386 13.1455 TIMING: 48984500 CPU: 67997.4, 0.00841396/step Wall: 67997.4, 0.00841396/step, 2.37344 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48984500 1877.5972 10302.0671 6809.4297 79.9274 -68042.0335 -418.1654 0.0000 0.0000 21980.9466 -27410.2309 310.6239 -49391.1775 -27228.7617 309.9939 155.3968 169.1374 311474.0161 6.4616 6.5241 PRESSURE: 48985000 -184.183 -168.194 207.041 -168.194 -212.169 -133.619 207.041 -133.619 451.959 GPRESSURE: 48985000 -153.755 -110.224 314.705 -464.898 -263.094 -181.439 80.9923 -93.3107 532.873 PRESSAVG: 48985000 -15.9164 -15.1248 0.77011 -15.1248 84.1891 1.9433 0.77011 1.9433 -4.64454 GPRESSAVG: 48985000 -13.2445 -12.3253 -0.190868 -17.1092 84.2545 1.58747 1.42049 3.4274 -5.2983 TIMING: 48985000 CPU: 68001.6, 0.00838268/step Wall: 68001.6, 0.00838268/step, 2.36345 hours remaining, 3852.460938 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: 48985000 1862.1193 10252.7465 6848.9570 90.8053 -67797.2360 -618.6938 0.0000 0.0000 21963.0964 -27398.2053 310.3716 -49361.3017 -27227.0990 309.2966 18.5356 38.6748 312588.1557 21.2094 21.9039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48985000 WRITING COORDINATES TO DCD FILE AT STEP 48985000 WRITING COORDINATES TO RESTART FILE AT STEP 48985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48985500 -163.697 -247.401 50.153 -247.401 161.646 -51.2055 50.153 -51.2055 66.8066 GPRESSURE: 48985500 22.8388 -178.161 47.8693 -192.6 104.766 -34.0863 179.453 -184.077 22.136 PRESSAVG: 48985500 -2.13013 0.642219 -25.1544 0.642219 26.6462 -37.4177 -25.1544 -37.4177 -0.912573 GPRESSAVG: 48985500 0.592304 1.43674 -27.6506 0.482465 28.7137 -37.8301 -27.0724 -41.0998 -1.14199 TIMING: 48985500 CPU: 68005.8, 0.00842231/step Wall: 68005.8, 0.00842231/step, 2.37345 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48985500 1851.9072 10285.9469 6904.3065 80.1087 -67977.4727 -503.7974 0.0000 0.0000 21916.5226 -27442.4782 309.7134 -49359.0008 -27267.3434 309.5071 21.5854 49.9136 310747.1271 7.8678 9.3880 LDB: ============= START OF LOAD BALANCING ============== 68011.5 LDB: ============== END OF LOAD BALANCING =============== 68011.5 LDB: =============== DONE WITH MIGRATION ================ 68011.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68011.8 LDB: Largest compute 754 load 0.042496 is 14.3% of average load 0.297766 LDB: Average compute 0.010222 is 3.4% of average load 0.297766 LDB: TIME 68011.8 LOAD: AVG 0.297766 MAX 0.322211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68011.8 LOAD: AVG 0.297766 MAX 0.322211 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68011.8 LOAD: AVG 0.297766 MAX 0.314085 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68011.8 LDB: =============== DONE WITH MIGRATION ================ 68011.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48986000 -324.985 -206.788 -404.767 -206.788 43.2279 -45.6988 -404.767 -45.6988 -929.944 GPRESSURE: 48986000 -375.182 -145.092 -522.224 -30.4362 90.215 75.675 -390.406 49.7717 -877.845 PRESSAVG: 48986000 -71.7479 -23.877 -7.1675 -23.877 53.9624 22.6718 -7.1675 22.6718 -4.53706 GPRESSAVG: 48986000 -69.8889 -23.7677 -5.55806 -21.5218 54.8563 21.7498 -8.51581 22.5313 -4.4593 TIMING: 48986000 CPU: 68010.1, 0.00855413/step Wall: 68010.1, 0.00855413/step, 2.40941 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48986000 1857.3449 10375.6475 6855.4103 72.1535 -67748.8047 -585.4117 0.0000 0.0000 21920.1943 -27253.4658 309.7653 -49173.6601 -27086.7040 310.7104 -403.9002 -387.6039 311018.5542 -7.4409 -6.4973 PRESSURE: 48986500 -0.663309 222.381 -311.635 222.381 344.595 128.534 -311.635 128.534 -245.949 GPRESSURE: 48986500 55.8697 289.212 -300.6 13.3289 328.177 96.0087 -259.326 2.23444 -202.896 PRESSAVG: 48986500 -2.13245 0.643625 23.4477 0.643625 16.696 20.3229 23.4477 20.3229 -28.783 GPRESSAVG: 48986500 -3.00765 3.26865 23.2439 0.342302 16.1599 21.4778 22.7287 20.561 -29.0639 TIMING: 48986500 CPU: 68014.3, 0.00838795/step Wall: 68014.3, 0.00838795/step, 2.36144 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48986500 1916.6397 10402.8790 6830.9619 82.7901 -67595.5017 -764.2668 0.0000 0.0000 21859.6852 -27266.8126 308.9102 -49126.4978 -27090.6872 311.0704 32.6607 60.3836 310144.9148 -4.7398 -5.3039 PRESSURE: 48987000 42.6235 -159.119 183.058 -159.119 162.023 -106.579 183.058 -106.579 60.1232 GPRESSURE: 48987000 27.7081 -140.089 127.159 -121.723 73.4018 -19.0616 53.6911 -174.51 240.094 PRESSAVG: 48987000 -36.1592 -1.78125 -12.6948 -1.78125 -18.1842 -55.7404 -12.6948 -55.7404 -23.5645 GPRESSAVG: 48987000 -36.6679 -1.51382 -11.5755 -1.03726 -18.8795 -56.1383 -12.8787 -57.71 -23.5548 TIMING: 48987000 CPU: 68018.5, 0.00838606/step Wall: 68018.5, 0.00838606/step, 2.35974 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48987000 1856.2444 10421.3681 6836.0374 83.6642 -67841.5497 -547.7740 0.0000 0.0000 21872.9883 -27319.0213 309.0982 -49192.0096 -27148.9776 309.9988 88.2566 113.7347 309920.3575 -25.9693 -26.3674 PRESSURE: 48987500 -39.1541 112.296 -0.167872 112.296 -173.212 75.7226 -0.167872 75.7226 131.753 GPRESSURE: 48987500 -40.1348 11.0925 2.18861 162.924 -178.326 7.36289 -125.066 172.39 125.632 PRESSAVG: 48987500 25.4274 -12.8843 -51.7299 -12.8843 -4.39142 7.88383 -51.7299 7.88383 22.3783 GPRESSAVG: 48987500 23.2787 -12.1073 -51.4842 -13.4722 -5.10543 7.07233 -51.0623 9.45037 23.8731 TIMING: 48987500 CPU: 68022.7, 0.0084142/step Wall: 68022.7, 0.0084142/step, 2.36649 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48987500 1876.0864 10249.5221 6934.5139 68.8582 -67708.6627 -674.1931 0.0000 0.0000 22061.7948 -27192.0804 311.7664 -49253.8752 -27029.5187 310.8077 -26.8712 -30.9431 310408.5517 14.4714 14.0154 LDB: ============= START OF LOAD BALANCING ============== 68024.9 LDB: ============== END OF LOAD BALANCING =============== 68024.9 LDB: =============== DONE WITH MIGRATION ================ 68024.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68025.3 LDB: Largest compute 754 load 0.041694 is 14.0% of average load 0.297317 LDB: Average compute 0.010202 is 3.4% of average load 0.297317 LDB: TIME 68025.3 LOAD: AVG 0.297317 MAX 0.31616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68025.3 LOAD: AVG 0.297317 MAX 0.31616 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68025.3 LOAD: AVG 0.297317 MAX 0.31347 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68025.3 LDB: =============== DONE WITH MIGRATION ================ 68025.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48988000 -268.732 -164.189 166.067 -164.189 -547.155 -156.074 166.067 -156.074 -239.224 GPRESSURE: 48988000 -363.914 -156.277 279.238 -201.295 -492.737 -329.072 50.6444 -139.57 -203.251 PRESSAVG: 48988000 36.7358 -7.99491 24.1153 -7.99491 -24.7343 10.178 24.1153 10.178 9.284 GPRESSAVG: 48988000 35.0272 -7.43044 24.8739 -9.49297 -24.25 9.41399 22.0481 9.29069 8.99751 TIMING: 48988000 CPU: 68026.9, 0.00836606/step Wall: 68026.9, 0.00836606/step, 2.35179 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48988000 1888.7495 10266.7550 6871.2736 78.8130 -67563.1926 -707.6371 0.0000 0.0000 21831.2760 -27333.9626 308.5088 -49165.2386 -27167.2729 310.9293 -351.7039 -353.3007 311689.4591 7.0951 6.5916 PRESSURE: 48988500 -232.773 -532.516 141.992 -532.516 -548.555 85.4395 141.992 85.4395 214.779 GPRESSURE: 48988500 -164.317 -437.737 163.232 -314.626 -468.116 71.7114 203.385 205.451 147.296 PRESSAVG: 48988500 6.21954 -43.5292 69.2214 -43.5292 -40.1105 -53.3668 69.2214 -53.3668 -19.2142 GPRESSAVG: 48988500 6.33859 -41.6954 69.7576 -44.4431 -39.5191 -52.7825 69.937 -51.9467 -18.7068 TIMING: 48988500 CPU: 68031.1, 0.00841381/step Wall: 68031.1, 0.00841381/step, 2.36405 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48988500 1823.8988 10362.6516 6850.4927 85.5567 -67899.3350 -539.9076 0.0000 0.0000 22138.2951 -27178.3476 312.8474 -49316.6427 -27010.1428 310.0734 -188.8497 -161.7122 311406.5589 -17.7017 -17.2957 PRESSURE: 48989000 260.221 -152.4 -248.59 -152.4 693.604 501.087 -248.59 501.087 776.678 GPRESSURE: 48989000 352.19 -276.173 -166.942 -75.2022 708.172 602.356 -267.605 362.488 648.157 PRESSAVG: 48989000 20.4994 -17.4318 31.9902 -17.4318 -33.8248 26.8243 31.9902 26.8243 5.06584 GPRESSAVG: 48989000 20.1834 -18.8217 32.5381 -17.5587 -33.097 25.5693 31.2233 26.7851 3.46727 TIMING: 48989000 CPU: 68035.3, 0.00840862/step Wall: 68035.3, 0.00840862/step, 2.36142 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48989000 1851.3936 10394.7579 6906.9619 72.9071 -67892.0365 -430.8498 0.0000 0.0000 22053.0393 -27043.8265 311.6426 -49096.8658 -26877.0500 310.7876 576.8344 569.5059 309531.2421 -2.7532 -3.1488 LDB: ============= START OF LOAD BALANCING ============== 68038.4 LDB: ============== END OF LOAD BALANCING =============== 68038.4 LDB: =============== DONE WITH MIGRATION ================ 68038.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68038.7 LDB: Largest compute 952 load 0.040720 is 13.7% of average load 0.297417 LDB: Average compute 0.010170 is 3.4% of average load 0.297417 LDB: TIME 68038.7 LOAD: AVG 0.297417 MAX 0.32077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68038.7 LOAD: AVG 0.297417 MAX 0.32077 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68038.7 LOAD: AVG 0.297417 MAX 0.313569 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68038.7 LDB: =============== DONE WITH MIGRATION ================ 68038.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48989500 206.493 -224.777 242.054 -224.777 -328.364 -244.251 242.054 -244.251 -960.14 GPRESSURE: 48989500 273.472 45.7586 247.401 -388.05 -329.525 -195.009 -3.37947 -401.393 -894.571 PRESSAVG: 48989500 48.0242 -5.93829 14.4848 -5.93829 -114.234 -9.14263 14.4848 -9.14263 10.4382 GPRESSAVG: 48989500 50.5367 -2.4298 14.0963 -9.12053 -115.755 -9.71024 11.3826 -10.4761 10.1829 TIMING: 48989500 CPU: 68039.5, 0.00846586/step Wall: 68039.5, 0.00846586/step, 2.37632 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48989500 1905.2129 10316.4626 6854.7603 88.5641 -67516.6978 -651.9644 0.0000 0.0000 21827.6778 -27175.9845 308.4579 -49003.6623 -26999.8964 311.1891 -360.6702 -316.8745 312544.4882 -18.5904 -18.3452 WRITING COORDINATES TO DCD FILE AT STEP 48990000 WRITING COORDINATES TO RESTART FILE AT STEP 48990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48990000 -281.012 272.387 86.017 272.387 -168.246 116.437 86.017 116.437 459.809 GPRESSURE: 48990000 -219.631 60.1625 82.1014 192.37 62.3248 5.48772 -1.18152 26.714 245.346 PRESSAVG: 48990000 1.90128 -1.82073 7.7842 -1.82073 -2.81726 -21.1465 7.7842 -21.1465 -6.88003 GPRESSAVG: 48990000 5.29926 -4.41387 9.0434 -1.54055 -2.07776 -21.0072 9.56107 -22.4128 -8.18625 TIMING: 48990000 CPU: 68043.7, 0.00842266/step Wall: 68043.7, 0.00842266/step, 2.36302 hours remaining, 3852.460938 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: 48990000 1885.6961 10342.7432 6881.0487 84.9938 -67546.6710 -742.2856 0.0000 0.0000 21930.7733 -27163.7015 309.9148 -49094.4747 -26998.2326 310.6245 3.5169 29.3464 311441.0245 -2.5987 -1.6549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48990000 PRESSURE: 48990500 474.656 -338.17 245.262 -338.17 -407.848 -67.537 245.262 -67.537 66.4314 GPRESSURE: 48990500 348.632 -262.264 186.523 -192.111 -159.635 42.7158 29.5452 -15.8045 38.9276 PRESSAVG: 48990500 19.1504 -6.81647 4.00238 -6.81647 -14.5146 2.39347 4.00238 2.39347 -1.98288 GPRESSAVG: 48990500 16.4026 -4.38558 4.66945 -6.1265 -12.1158 1.7339 5.82451 2.69019 -2.56642 TIMING: 48990500 CPU: 68048, 0.00850264/step Wall: 68048, 0.00850264/step, 2.38428 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48990500 1880.5389 10353.9425 6845.0167 77.4718 -67621.8394 -663.8806 0.0000 0.0000 21787.6940 -27341.0562 307.8929 -49128.7502 -27175.4205 310.6819 44.4132 75.9750 312229.5531 0.8843 0.5735 LDB: ============= START OF LOAD BALANCING ============== 68051.9 LDB: ============== END OF LOAD BALANCING =============== 68051.9 LDB: =============== DONE WITH MIGRATION ================ 68051.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68052.2 LDB: Largest compute 754 load 0.041151 is 13.9% of average load 0.296498 LDB: Average compute 0.010175 is 3.4% of average load 0.296498 LDB: TIME 68052.2 LOAD: AVG 0.296498 MAX 0.316611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68052.2 LOAD: AVG 0.296498 MAX 0.316611 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68052.2 LOAD: AVG 0.296498 MAX 0.312527 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68052.2 LDB: =============== DONE WITH MIGRATION ================ 68052.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48991000 -340.339 -56.5132 -132.42 -56.5132 -589.918 -113.091 -132.42 -113.091 -536.608 GPRESSURE: 48991000 -348.65 -64.4086 -269.027 -120.17 -602.526 -75.5599 -294.771 -45.6926 -361.47 PRESSAVG: 48991000 52.7189 -50.5123 -14.8961 -50.5123 -61.5716 14.5016 -14.8961 14.5016 -0.661312 GPRESSAVG: 48991000 54.7361 -51.3803 -15.5265 -49.6855 -62.6638 13.4211 -17.4341 15.2814 -0.344141 TIMING: 48991000 CPU: 68052.2, 0.00839252/step Wall: 68052.2, 0.00839252/step, 2.35224 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48991000 1878.5264 10389.6619 6835.2905 83.3067 -67469.0991 -770.1183 0.0000 0.0000 22092.2509 -26960.1810 312.1968 -49052.4319 -26792.0666 311.0301 -488.9553 -437.5486 311355.8372 -3.1713 -2.7573 PRESSURE: 48991500 8.39775 -363.004 -54.9206 -363.004 -187.882 162.106 -54.9206 162.106 -673.677 GPRESSURE: 48991500 -111.394 -289.507 -131.194 -357.496 -256.566 10.6151 91.396 91.4509 -395.265 PRESSAVG: 48991500 33.089 -44.4823 -39.0984 -44.4823 -35.6537 -79.8239 -39.0984 -79.8239 22.8344 GPRESSAVG: 48991500 32.5562 -46.6074 -37.6361 -43.4436 -35.6071 -79.6004 -37.8962 -80.7864 20.7845 TIMING: 48991500 CPU: 68056.4, 0.0083611/step Wall: 68056.4, 0.0083611/step, 2.34227 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48991500 1923.8501 10344.0000 6782.4612 78.8882 -67923.5355 -525.0703 0.0000 0.0000 21979.6595 -27339.7467 310.6057 -49319.4062 -27177.4773 310.9386 -284.3870 -254.4084 310804.0556 6.7566 5.9112 PRESSURE: 48992000 140.234 51.7262 112.171 51.7262 -29.4961 -83.7632 112.171 -83.7632 204.438 GPRESSURE: 48992000 43.676 -41.5551 168.302 30.1778 33.4115 -162.093 -62.8067 11.6717 234.241 PRESSAVG: 48992000 52.1567 5.77629 11.887 5.77629 -40.6142 -11.2085 11.887 -11.2085 8.61935 GPRESSAVG: 48992000 51.6735 6.29451 11.381 3.91382 -38.7071 -12.1037 13.6086 -11.1421 9.27793 TIMING: 48992000 CPU: 68060.5, 0.00836736/step Wall: 68060.5, 0.00836736/step, 2.34286 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48992000 1880.8955 10300.8019 6892.8100 101.8278 -68016.6720 -517.7653 0.0000 0.0000 22037.4909 -27320.6113 311.4229 -49358.1022 -27152.1664 309.4092 105.0588 103.7761 310534.1422 6.7206 7.4148 LDB: ============= START OF LOAD BALANCING ============== 68065.3 LDB: ============== END OF LOAD BALANCING =============== 68065.3 LDB: =============== DONE WITH MIGRATION ================ 68065.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68065.6 LDB: Largest compute 754 load 0.041321 is 14.0% of average load 0.295600 LDB: Average compute 0.010157 is 3.4% of average load 0.295600 LDB: TIME 68065.6 LOAD: AVG 0.2956 MAX 0.328587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68065.6 LOAD: AVG 0.2956 MAX 0.328587 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68065.6 LOAD: AVG 0.2956 MAX 0.311507 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68065.6 LDB: =============== DONE WITH MIGRATION ================ 68065.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48992500 224.192 -88.8774 72.3078 -88.8774 91.7433 -94.262 72.3078 -94.262 1294.62 GPRESSURE: 48992500 176 -241.713 45.7375 74.0293 284.036 -139.874 -81.6554 -165.371 1225.59 PRESSAVG: 48992500 24.3401 10.4305 22.8749 10.4305 -16.8391 -5.66862 22.8749 -5.66862 3.95221 GPRESSAVG: 48992500 23.7759 9.5027 21.9011 9.65814 -14.8145 -4.84028 21.4883 -5.8112 3.39615 TIMING: 48992500 CPU: 68064.7, 0.00840363/step Wall: 68064.7, 0.00840363/step, 2.35185 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48992500 1884.3689 10280.7986 6890.7980 78.8078 -68002.6175 -292.7686 0.0000 0.0000 22084.9870 -27075.6257 312.0941 -49160.6127 -26909.3424 310.4709 536.8508 561.8747 310844.5941 3.8178 4.1192 PRESSURE: 48993000 28.3211 20.7436 308.431 20.7436 302.087 -33.6967 308.431 -33.6967 482.253 GPRESSURE: 48993000 45.5934 -148.052 428.166 116.248 284.803 -53.4683 271.448 -167.784 499.193 PRESSAVG: 48993000 9.13525 30.0477 -13.2686 30.0477 32.5851 22.7822 -13.2686 22.7822 5.88744 GPRESSAVG: 48993000 8.23129 30.6894 -12.8452 29.3757 31.6265 23.2292 -14.6581 21.8486 6.08045 TIMING: 48993000 CPU: 68069, 0.0084081/step Wall: 68069, 0.0084081/step, 2.35193 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48993000 1892.7442 10335.1193 6867.9242 85.5505 -68002.5543 -464.9810 0.0000 0.0000 21814.2934 -27471.9037 308.2688 -49286.1971 -27308.4910 309.9891 270.8871 276.5299 311215.5412 15.8693 15.3127 PRESSURE: 48993500 182.698 -2.08444 -108.723 -2.08444 -384.62 4.77904 -108.723 4.77904 -1062.9 GPRESSURE: 48993500 174.663 -124.285 -231.23 -15.8085 -546.793 130.865 41.2975 -93.8506 -786.884 PRESSAVG: 48993500 53.8962 -48.7941 -66.2766 -48.7941 -8.00092 9.15469 -66.2766 9.15469 53.5716 GPRESSAVG: 48993500 53.0732 -52.0246 -66.618 -51.4957 -9.91724 9.01136 -65.7831 10.1881 54.1592 TIMING: 48993500 CPU: 68073.2, 0.00844338/step Wall: 68073.2, 0.00844338/step, 2.36063 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48993500 1853.2131 10444.6612 6876.2233 77.4486 -67455.9658 -881.4618 0.0000 0.0000 21676.3653 -27409.5162 306.3197 -49085.8814 -27243.1668 309.3954 -421.6067 -386.3380 311038.9410 33.1556 32.4384 LDB: ============= START OF LOAD BALANCING ============== 68078.8 LDB: ============== END OF LOAD BALANCING =============== 68078.8 LDB: =============== DONE WITH MIGRATION ================ 68078.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68079.1 LDB: Largest compute 754 load 0.042566 is 14.3% of average load 0.296676 LDB: Average compute 0.010175 is 3.4% of average load 0.296676 LDB: TIME 68079.1 LOAD: AVG 0.296676 MAX 0.320202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68079.1 LOAD: AVG 0.296676 MAX 0.320202 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68079.1 LOAD: AVG 0.296676 MAX 0.312519 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68079.1 LDB: =============== DONE WITH MIGRATION ================ 68079.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48994000 379.674 -58.7226 -290.324 -58.7226 60.2254 12.6044 -290.324 12.6044 129.656 GPRESSURE: 48994000 260.223 -122.815 -170.075 -117.158 216.49 -40.7422 -501.295 -46.027 167.519 PRESSAVG: 48994000 46.6151 75.1561 -5.40354 75.1561 -7.69079 -63.8661 -5.40354 -63.8661 -21.0103 GPRESSAVG: 48994000 49.1025 75.1244 -4.52329 76.9149 -8.35311 -63.859 -6.12302 -63.3855 -22.1236 TIMING: 48994000 CPU: 68077.4, 0.00847392/step Wall: 68077.4, 0.00847392/step, 2.36799 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48994000 1856.6204 10335.9491 6861.4594 70.1448 -68210.4669 -331.1525 0.0000 0.0000 21947.3191 -27470.1266 310.1486 -49417.4457 -27296.7343 309.6554 189.8518 214.7439 311723.0251 5.9714 6.2086 PRESSURE: 48994500 58.879 -243.019 -58.0464 -243.019 44.7191 9.91973 -58.0464 9.91973 749.539 GPRESSURE: 48994500 242.066 -139.168 75.6361 -393.456 -29.1938 -123.245 14.0546 126.377 726.332 PRESSAVG: 48994500 49.2564 32.4367 -40.9345 32.4367 -67.0848 -95.4675 -40.9345 -95.4675 -12.4054 GPRESSAVG: 48994500 48.114 33.6161 -44.2942 31.8209 -67.7433 -96.3895 -39.3926 -96.698 -10.9907 TIMING: 48994500 CPU: 68081.7, 0.00849045/step Wall: 68081.7, 0.00849045/step, 2.37143 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48994500 1848.2646 10256.0861 6884.9585 88.5478 -67962.1133 -476.4357 0.0000 0.0000 21805.9246 -27554.7672 308.1505 -49360.6919 -27383.5865 308.2386 284.3791 313.0683 313651.0247 -10.0779 -10.2067 WRITING COORDINATES TO DCD FILE AT STEP 48995000 WRITING COORDINATES TO RESTART FILE AT STEP 48995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48995000 -494.441 -49.7643 -239.486 -49.7643 -243.682 72.2025 -239.486 72.2025 -666.651 GPRESSURE: 48995000 -395.279 77.5965 -194.168 2.72548 -276.648 -17.5379 -180.061 106.341 -656.38 PRESSAVG: 48995000 -26.244 67.6989 21.2203 67.6989 -5.38193 -70.2951 21.2203 -70.2951 1.49432 GPRESSAVG: 48995000 -25.864 66.42 22.225 67.1121 -3.93796 -70.5794 20.9217 -69.6187 2.20464 TIMING: 48995000 CPU: 68085.9, 0.00841002/step Wall: 68085.9, 0.00841002/step, 2.3478 hours remaining, 3852.460938 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: 48995000 1823.8685 10378.4759 6875.8166 85.0593 -68060.6817 -622.9592 0.0000 0.0000 21943.7064 -27576.7142 310.0976 -49520.4206 -27397.7364 308.1019 -468.2577 -442.7692 312241.2254 -10.0439 -9.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48995000 PRESSURE: 48995500 -613.731 12.602 280.914 12.602 -213.646 -72.5108 280.914 -72.5108 110.516 GPRESSURE: 48995500 -637.725 -109.987 501.315 19.9835 -214.45 -142.332 397.556 35.9331 86.0308 PRESSAVG: 48995500 -53.5329 18.7595 40.3206 18.7595 51.6753 -27.3293 40.3206 -27.3293 7.88886 GPRESSAVG: 48995500 -53.9523 21.8378 39.6792 20.8999 50.6531 -26.4907 40.7404 -27.1869 9.2363 TIMING: 48995500 CPU: 68090.1, 0.00846643/step Wall: 68090.1, 0.00846643/step, 2.36237 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48995500 1916.7251 10409.9436 6901.7035 94.4361 -67794.4711 -690.0895 0.0000 0.0000 21809.9403 -27351.8122 308.2073 -49161.7524 -27186.9176 309.6180 -238.9538 -255.3814 312209.6785 2.0104 1.9790 LDB: ============= START OF LOAD BALANCING ============== 68092.3 LDB: ============== END OF LOAD BALANCING =============== 68092.3 LDB: =============== DONE WITH MIGRATION ================ 68092.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68092.7 LDB: Largest compute 754 load 0.042915 is 14.5% of average load 0.295631 LDB: Average compute 0.010181 is 3.4% of average load 0.295631 LDB: TIME 68092.7 LOAD: AVG 0.295631 MAX 0.322321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68092.7 LOAD: AVG 0.295631 MAX 0.322321 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68092.7 LOAD: AVG 0.295631 MAX 0.311596 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68092.7 LDB: =============== DONE WITH MIGRATION ================ 68092.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48996000 172.6 -183.759 528.318 -183.759 -138.716 2.81326 528.318 2.81326 -278.245 GPRESSURE: 48996000 61.6346 -374.945 407.906 -302.498 -77.8557 276.774 446.397 -16.1077 -174.53 PRESSAVG: 48996000 -122.71 40.3846 87.5794 40.3846 48.7803 -18.2396 87.5794 -18.2396 2.97531 GPRESSAVG: 48996000 -123.343 43.1912 86.3496 39.8685 49.5634 -18.1606 85.0058 -18.4552 1.60698 TIMING: 48996000 CPU: 68094.3, 0.00842894/step Wall: 68094.3, 0.00842894/step, 2.35074 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48996000 1853.1163 10294.8061 6893.9154 86.6087 -67896.8811 -590.2729 0.0000 0.0000 22131.7869 -27226.9207 312.7555 -49358.7076 -27050.9584 309.1933 -81.4537 -63.5839 310610.8165 -23.6516 -24.0576 PRESSURE: 48996500 -649.016 -143.087 110.185 -143.087 -246.101 178.825 110.185 178.825 339.314 GPRESSURE: 48996500 -670.015 -146.875 47.3237 -113.53 -368.129 306.54 146.353 9.33719 466.764 PRESSAVG: 48996500 0.687989 11.905 5.97336 11.905 53.8178 7.9405 5.97336 7.9405 -35.1046 GPRESSAVG: 48996500 2.19701 11.2731 5.93374 13.5753 54.0763 6.46745 6.00944 6.7353 -35.5925 TIMING: 48996500 CPU: 68098.5, 0.00835583/step Wall: 68098.5, 0.00835583/step, 2.32919 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48996500 1905.9484 10404.9713 6871.3031 78.2813 -67984.8983 -435.4005 0.0000 0.0000 21896.9551 -27262.8396 309.4369 -49159.7947 -27096.4034 310.0813 -185.2675 -190.4601 310834.3894 6.4670 6.8936 PRESSURE: 48997000 -148.745 -139.786 -222.973 -139.786 514.753 -6.24113 -222.973 -6.24113 -916.807 GPRESSURE: 48997000 -165.471 18.1106 -209.48 -48.951 471.127 68.4595 -91.2577 -21.8164 -818.925 PRESSAVG: 48997000 -37.2644 -24.0127 -36.1662 -24.0127 57.5068 16.1119 -36.1662 16.1119 -0.142538 GPRESSAVG: 48997000 -34.5716 -22.1619 -38.4728 -21.0609 57.3464 16.0951 -34.6677 14.4477 -1.06626 TIMING: 48997000 CPU: 68102.7, 0.00833221/step Wall: 68102.7, 0.00833221/step, 2.32145 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48997000 1884.3390 10430.9221 6856.0528 73.6572 -67773.7167 -656.8418 0.0000 0.0000 21883.0792 -27302.5081 309.2408 -49185.5873 -27133.9386 310.0362 -183.5996 -171.0896 311213.4943 6.6999 7.2362 LDB: ============= START OF LOAD BALANCING ============== 68105.7 LDB: ============== END OF LOAD BALANCING =============== 68105.7 LDB: =============== DONE WITH MIGRATION ================ 68105.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68106.1 LDB: Largest compute 128 load 0.038055 is 12.7% of average load 0.298511 LDB: Average compute 0.010215 is 3.4% of average load 0.298511 LDB: TIME 68106.1 LOAD: AVG 0.298511 MAX 0.332443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68106.1 LOAD: AVG 0.298511 MAX 0.332443 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68106.1 LOAD: AVG 0.298511 MAX 0.314588 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68106.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68106.1 PRESSURE: 48997500 -260.634 302.913 -322.495 302.913 -142.849 258.977 -322.495 258.977 907.525 GPRESSURE: 48997500 -449.315 128.432 -477.679 240.526 33.7961 229.588 -199.682 53.4047 964.154 PRESSAVG: 48997500 49.39 16.5529 60.2416 16.5529 -3.53872 -59.1997 60.2416 -59.1997 1.76164 GPRESSAVG: 48997500 49.8263 17.1765 60.7868 16.3907 -2.39264 -60.3815 60.2261 -59.8995 2.88298 TIMING: 48997500 CPU: 68106.9, 0.00846302/step Wall: 68106.9, 0.00846302/step, 2.35672 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48997500 1813.1996 10292.8819 6862.9977 82.6452 -67596.4447 -688.2007 0.0000 0.0000 21850.7014 -27382.2197 308.7833 -49232.9211 -27209.5683 309.9117 168.0141 182.8783 312002.8853 15.8710 16.7722 PRESSURE: 48998000 -119.158 -133.481 354.804 -133.481 269.172 76.0425 354.804 76.0425 94.4966 GPRESSURE: 48998000 116.521 -73.9351 298.835 -170.339 211.533 130.001 363.741 -76.2547 2.85809 PRESSAVG: 48998000 -17.8425 45.9641 -14.2283 45.9641 -30.3845 -86.4094 -14.2283 -86.4094 -37.4561 GPRESSAVG: 48998000 -18.5655 46.1876 -14.7081 44.0814 -31.1232 -86.0847 -13.3713 -85.0944 -35.9948 TIMING: 48998000 CPU: 68111.1, 0.00835475/step Wall: 68111.1, 0.00835475/step, 2.32541 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48998000 1910.0657 10383.9371 6901.8225 89.1494 -67777.0838 -689.2111 0.0000 0.0000 21990.6677 -27190.6524 310.7612 -49181.3201 -27011.0676 310.0746 81.5035 110.3039 311395.8070 -28.5611 -28.5612 PRESSURE: 48998500 316.228 -132.185 -380.19 -132.185 -84.6912 -12.9054 -380.19 -12.9054 515.085 GPRESSURE: 48998500 455.391 -131.48 -359.017 -57.2707 -118.14 120.955 -286.994 -22.3242 523.182 PRESSAVG: 48998500 -7.94689 11.2355 -53.251 11.2355 -21.04 20.2647 -53.251 20.2647 -6.57196 GPRESSAVG: 48998500 -7.91819 14.9511 -50.9869 10.9803 -18.7591 21.6099 -54.9956 19.7672 -7.4819 TIMING: 48998500 CPU: 68115.2, 0.00830733/step Wall: 68115.2, 0.00830733/step, 2.31105 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48998500 1871.1575 10315.6874 6827.9265 103.4608 -68022.3484 -355.9818 0.0000 0.0000 21930.7298 -27329.3681 309.9142 -49260.0979 -27157.1861 310.7294 248.8739 286.8110 311203.2016 -11.8529 -11.3864 LDB: ============= START OF LOAD BALANCING ============== 68119.1 LDB: ============== END OF LOAD BALANCING =============== 68119.1 LDB: =============== DONE WITH MIGRATION ================ 68119.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68119.5 LDB: Largest compute 138 load 0.040927 is 13.8% of average load 0.295749 LDB: Average compute 0.010188 is 3.4% of average load 0.295749 LDB: TIME 68119.5 LOAD: AVG 0.295749 MAX 0.323671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68119.5 LOAD: AVG 0.295749 MAX 0.323671 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68119.5 LOAD: AVG 0.295749 MAX 0.311445 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68119.5 LDB: =============== DONE WITH MIGRATION ================ 68119.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48999000 -82.2539 81.9589 -142.871 81.9589 41.6513 112.739 -142.871 112.739 110.278 GPRESSURE: 48999000 -59.9576 232.269 -124.556 25.5534 51.3888 107.722 18.4442 155.072 129.051 PRESSAVG: 48999000 -20.9824 40.3521 -55.2294 40.3521 6.28895 -11.1969 -55.2294 -11.1969 -28.6359 GPRESSAVG: 48999000 -19.3484 41.4129 -54.7738 40.419 3.98623 -11.5218 -53.5831 -8.05737 -28.0308 TIMING: 48999000 CPU: 68119.4, 0.00840768/step Wall: 68119.4, 0.00840768/step, 2.3378 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48999000 1847.1233 10241.9787 6891.7700 93.0850 -67862.1259 -645.4719 0.0000 0.0000 22057.9115 -27375.7293 311.7115 -49433.6408 -27207.6605 309.5395 23.2250 40.1609 310125.4743 -14.4431 -14.4643 PRESSURE: 48999500 -216.989 305.078 411.147 305.078 1127.87 -403.033 411.147 -403.033 204.361 GPRESSURE: 48999500 -165.673 446.061 382.559 240.162 1018.04 -329.631 240.031 -72.6341 300.405 PRESSAVG: 48999500 -55.4275 16.7323 17.6355 16.7323 77.2745 0.772419 17.6355 0.772419 1.79298 GPRESSAVG: 48999500 -57.2903 14.8435 18.7292 17.4306 76.5368 -0.774397 17.9899 1.21389 3.52193 TIMING: 48999500 CPU: 68123.7, 0.00845893/step Wall: 68123.7, 0.00845893/step, 2.35088 hours remaining, 3852.460938 MB of memory in use. ENERGY: 48999500 1872.5467 10406.5025 6840.7145 84.8359 -67927.3368 -450.4660 0.0000 0.0000 21923.0462 -27250.1571 309.8056 -49173.2032 -27085.6398 310.0865 371.7473 384.2582 310097.1561 7.8800 7.5895 WRITING COORDINATES TO DCD FILE AT STEP 49000000 WRITING COORDINATES TO RESTART FILE AT STEP 49000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000000 -635.914 -49.9353 220.381 -49.9353 -448.869 250.857 220.381 250.857 -0.41331 GPRESSURE: 49000000 -709.639 -11.2005 350.293 126.781 -305.152 325.799 180.778 172.434 -4.59485 PRESSAVG: 49000000 40.8624 29.0747 12.8052 29.0747 39.0165 -28.2648 12.8052 -28.2648 -22.5942 GPRESSAVG: 49000000 41.4206 30.3117 11.2196 29.5196 38.1611 -27.9099 13.0302 -31.447 -24.1614 TIMING: 49000000 CPU: 68127.9, 0.00842949/step Wall: 68127.9, 0.00842949/step, 2.34153 hours remaining, 3852.460938 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: 49000000 1856.7621 10351.8033 6865.1109 77.7132 -67609.2892 -655.8379 0.0000 0.0000 21957.5679 -27156.1697 310.2935 -49113.7376 -26993.8171 310.3408 -361.7320 -339.7952 311681.5386 19.0949 18.4734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000000 LDB: ============= START OF LOAD BALANCING ============== 68132.6 LDB: ============== END OF LOAD BALANCING =============== 68132.6 LDB: =============== DONE WITH MIGRATION ================ 68132.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68132.9 LDB: Largest compute 952 load 0.042623 is 14.4% of average load 0.296284 LDB: Average compute 0.010182 is 3.4% of average load 0.296284 LDB: TIME 68132.9 LOAD: AVG 0.296284 MAX 0.323766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68132.9 LOAD: AVG 0.296284 MAX 0.323766 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68132.9 LOAD: AVG 0.296284 MAX 0.312299 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68132.9 LDB: =============== DONE WITH MIGRATION ================ 68132.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49000500 68.1 13.1675 -87.1693 13.1675 41.7774 25.114 -87.1693 25.114 -246.114 GPRESSURE: 49000500 -40.0383 86.3063 -70.4371 -51.7691 170.962 -21.7344 -163.675 286.426 -154.468 PRESSAVG: 49000500 -28.0637 -13.3137 35.5055 -13.3137 -10.0137 25.0635 35.5055 25.0635 -2.83924 GPRESSAVG: 49000500 -26.4528 -14.8807 34.3948 -14.3458 -9.77191 24.512 35.1881 25.4036 -3.11205 TIMING: 49000500 CPU: 68132.1, 0.00837602/step Wall: 68132.1, 0.00837602/step, 2.32551 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49000500 1852.8184 10316.0399 6862.5381 86.5838 -67820.8026 -461.1753 0.0000 0.0000 21822.1744 -27341.8235 308.3802 -49163.9978 -27172.6714 309.4315 -45.4122 -7.8479 311888.8847 -13.6389 -13.1122 PRESSURE: 49001000 -478.337 -57.5824 -152.261 -57.5824 362.463 3.66 -152.261 3.66 -147.269 GPRESSURE: 49001000 -370.037 101.941 -94.9637 -153.936 399.726 10.5382 -162.244 266.187 -307.789 PRESSAVG: 49001000 -39.3907 8.7832 10.1835 8.7832 13.2395 -27.7241 10.1835 -27.7241 14.1099 GPRESSAVG: 49001000 -39.2585 8.91314 10.5705 10.2308 11.5313 -29.4668 10.1125 -26.6615 14.1913 TIMING: 49001000 CPU: 68136.2, 0.00839175/step Wall: 68136.2, 0.00839175/step, 2.32871 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49001000 1895.8578 10327.7862 6837.7979 88.7247 -67943.1041 -477.1169 0.0000 0.0000 21818.0397 -27452.0147 308.3217 -49270.0544 -27281.2932 309.5604 -87.7141 -92.7002 310922.7381 -4.0137 -4.5120 PRESSURE: 49001500 1.55626 226.882 124.432 226.882 18.1878 19.0823 124.432 19.0823 -706.57 GPRESSURE: 49001500 -89.6927 299.918 105.89 232.858 140.714 -1.50429 251.696 13.4702 -633.297 PRESSAVG: 49001500 -23.2104 61.1246 48.8169 61.1246 22.3033 -27.7343 48.8169 -27.7343 -25.2996 GPRESSAVG: 49001500 -23.583 57.6192 48.1389 62.4913 22.0222 -29.2336 50.9648 -25.3692 -24.2914 TIMING: 49001500 CPU: 68140.5, 0.00841869/step Wall: 68140.5, 0.00841869/step, 2.33502 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49001500 1871.8888 10230.7678 6795.6694 87.7446 -67896.8458 -469.7959 0.0000 0.0000 21941.2059 -27439.3651 310.0623 -49380.5710 -27266.8218 309.1304 -228.9418 -194.0921 312265.1457 -8.7356 -8.6174 LDB: ============= START OF LOAD BALANCING ============== 68146.1 LDB: ============== END OF LOAD BALANCING =============== 68146.1 LDB: =============== DONE WITH MIGRATION ================ 68146.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68146.4 LDB: Largest compute 754 load 0.041156 is 13.8% of average load 0.297909 LDB: Average compute 0.010228 is 3.4% of average load 0.297909 LDB: TIME 68146.4 LOAD: AVG 0.297909 MAX 0.320547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68146.4 LOAD: AVG 0.297909 MAX 0.320547 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68146.4 LOAD: AVG 0.297909 MAX 0.313403 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68146.4 LDB: =============== DONE WITH MIGRATION ================ 68146.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49002000 -168.7 -242.299 280.541 -242.299 -116.648 89.2818 280.541 89.2818 -136.43 GPRESSURE: 49002000 -245.719 -12.0377 281.486 -190.262 -80.0479 83.7146 401.486 195.408 -44.1828 PRESSAVG: 49002000 18.233 36.0351 17.216 36.0351 -7.8862 -4.41968 17.216 -4.41968 3.97535 GPRESSAVG: 49002000 18.0088 36.6507 19.0323 35.3936 -7.77841 -4.58935 16.1323 -6.47538 4.65817 TIMING: 49002000 CPU: 68144.7, 0.00844162/step Wall: 68144.7, 0.00844162/step, 2.34021 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49002000 1902.6228 10420.2850 6866.0331 84.3232 -67808.3001 -701.4447 0.0000 0.0000 21905.6821 -27330.7985 309.5603 -49236.4806 -27167.9210 310.1410 -140.5925 -123.3165 310970.9841 4.7741 4.9628 PRESSURE: 49002500 441.932 -16.918 85.0157 -16.918 -115.076 375.889 85.0157 375.889 390.339 GPRESSURE: 49002500 578.162 266.31 138.608 107.33 -56.4495 356.432 88.8274 341.734 328.675 PRESSAVG: 49002500 -17.3103 28.5342 23.3848 28.5342 27.2377 -25.7545 23.3848 -25.7545 -4.05386 GPRESSAVG: 49002500 -17.8096 28.3842 22.7115 28.88 29.3423 -25.6831 23.8601 -27.3863 -4.27031 TIMING: 49002500 CPU: 68148.9, 0.00848546/step Wall: 68148.9, 0.00848547/step, 2.35118 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49002500 1815.1451 10427.2993 6879.8878 82.2199 -68129.5882 -384.2524 0.0000 0.0000 21869.1749 -27440.1137 309.0444 -49309.2887 -27272.5176 309.9997 239.0651 283.4626 310146.1702 1.9579 2.4208 PRESSURE: 49003000 -836.371 -170.459 449.95 -170.459 -32.1749 -179.42 449.95 -179.42 -103.766 GPRESSURE: 49003000 -790.114 -127.922 473.218 -9.96428 35.7658 -77.8162 201.166 -117.66 -137.542 PRESSAVG: 49003000 -44.4244 19.6683 50.588 19.6683 32.4943 -41.3962 50.588 -41.3962 -0.488959 GPRESSAVG: 49003000 -43.8138 18.5683 49.8885 19.6189 32.6606 -38.3178 50.119 -41.3504 0.419052 TIMING: 49003000 CPU: 68153.2, 0.00846529/step Wall: 68153.2, 0.00846529/step, 2.34442 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49003000 1843.1780 10402.1233 6859.8352 94.9421 -67720.0055 -740.4964 0.0000 0.0000 22031.1867 -27229.2366 311.3338 -49260.4233 -27058.4172 311.5592 -324.1040 -297.2968 312910.3137 -4.1397 -3.5780 PRESSURE: 49003500 161.443 -112.38 -126.664 -112.38 84.7827 -179.729 -126.664 -179.729 104.45 GPRESSURE: 49003500 197.592 -230.117 10.0868 -299.762 185.464 -297.77 4.75761 -308.144 20.6516 PRESSAVG: 49003500 -44.5034 -18.5029 -0.646687 -18.5029 83.4597 -4.48012 -0.646687 -4.48012 60.0804 GPRESSAVG: 49003500 -44.8946 -18.3037 -0.0170905 -19.6558 85.0625 -7.76221 -1.43792 -3.1009 62.2891 TIMING: 49003500 CPU: 68157.4, 0.00844917/step Wall: 68157.4, 0.00844917/step, 2.33878 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49003500 1870.1017 10344.7306 6889.3560 80.4334 -67920.3557 -563.4709 0.0000 0.0000 22015.3459 -27283.8591 311.1100 -49299.2050 -27106.7952 311.5211 116.8917 134.5691 311045.4405 33.0122 34.1523 LDB: ============= START OF LOAD BALANCING ============== 68159.6 LDB: ============== END OF LOAD BALANCING =============== 68159.6 LDB: =============== DONE WITH MIGRATION ================ 68159.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68160 LDB: Largest compute 754 load 0.038341 is 12.9% of average load 0.296883 LDB: Average compute 0.010209 is 3.4% of average load 0.296883 LDB: TIME 68160 LOAD: AVG 0.296883 MAX 0.321574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68160 LOAD: AVG 0.296883 MAX 0.321574 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68160 LOAD: AVG 0.296883 MAX 0.312862 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68160 LDB: =============== DONE WITH MIGRATION ================ 68160 Info: useSync: 1 useProxySync: 0 PRESSURE: 49004000 -502.359 -231.451 -194.345 -231.451 -64.4299 -338.771 -194.345 -338.771 207.73 GPRESSURE: 49004000 -393.43 -168.185 -163.143 -327.286 46.9833 -175.82 -211.498 -245.988 116.943 PRESSAVG: 49004000 -28.7192 39.6874 -28.5953 39.6874 -18.9401 -9.84834 -28.5953 -9.84834 -21.5134 GPRESSAVG: 49004000 -29.689 41.3522 -30.5857 40.5171 -18.5907 -10.3093 -29.4474 -10.3684 -19.8216 TIMING: 49004000 CPU: 68161.6, 0.0084067/step Wall: 68161.6, 0.0084067/step, 2.32585 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49004000 1854.1503 10313.3491 6901.8313 83.5495 -67822.1482 -623.4236 0.0000 0.0000 22017.5443 -27275.1473 311.1410 -49292.6916 -27103.0842 310.6267 -119.6865 -76.5011 311364.4134 -23.0576 -22.7004 PRESSURE: 49004500 11.315 15.2297 -158.602 15.2297 -127.5 188.453 -158.602 188.453 129.387 GPRESSURE: 49004500 113.754 -49.0137 -260.22 -79.5521 -187.962 97.0764 -339.824 196.851 111.406 PRESSAVG: 49004500 -15.6302 19.4146 -64.5426 19.4146 28.6458 -12.0377 -64.5426 -12.0377 20.5688 GPRESSAVG: 49004500 -13.4897 19.2642 -64.5423 19.6083 28.5734 -11.9693 -64.7676 -10.1259 18.4173 TIMING: 49004500 CPU: 68165.8, 0.00837587/step Wall: 68165.8, 0.00837587/step, 2.31616 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49004500 1911.7458 10325.9708 6885.3435 82.9707 -67699.2018 -610.4502 0.0000 0.0000 21905.6873 -27197.9339 309.5603 -49103.6212 -27022.8526 311.0322 4.4005 12.3994 310740.6969 11.1948 11.1670 WRITING COORDINATES TO DCD FILE AT STEP 49005000 WRITING COORDINATES TO RESTART FILE AT STEP 49005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49005000 -192.424 -176.239 -455.594 -176.239 74.411 74.6362 -455.594 74.6362 -646.722 GPRESSURE: 49005000 -135.403 -292.373 -220.428 -170.053 50.1288 -64.076 -392.373 25.5813 -616.812 PRESSAVG: 49005000 -73.2744 -46.0516 -60.6638 -46.0516 75.6576 -64.5044 -60.6638 -64.5044 -10.7331 GPRESSAVG: 49005000 -73.1491 -43.5069 -60.1888 -47.7828 73.8524 -65.8624 -58.6154 -63.6591 -10.1757 TIMING: 49005000 CPU: 68170, 0.00846859/step Wall: 68170, 0.00846859/step, 2.34063 hours remaining, 3852.460938 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: 49005000 1905.5982 10259.6254 6849.3352 87.0252 -67601.4517 -728.5298 0.0000 0.0000 22047.8366 -27180.5610 311.5691 -49228.3975 -27008.0205 310.3227 -254.9117 -234.0286 310921.3547 -2.7833 -3.1575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49005000 LDB: ============= START OF LOAD BALANCING ============== 68173.1 LDB: ============== END OF LOAD BALANCING =============== 68173.1 LDB: =============== DONE WITH MIGRATION ================ 68173.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68173.4 LDB: Largest compute 131 load 0.039166 is 13.1% of average load 0.298031 LDB: Average compute 0.010261 is 3.4% of average load 0.298031 LDB: TIME 68173.4 LOAD: AVG 0.298031 MAX 0.322676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68173.4 LOAD: AVG 0.298031 MAX 0.322676 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68173.4 LOAD: AVG 0.298031 MAX 0.313943 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68173.4 LDB: =============== DONE WITH MIGRATION ================ 68173.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49005500 -378.201 396.341 -20.9609 396.341 266.667 -31.2291 -20.9609 -31.2291 156.459 GPRESSURE: 49005500 -221.039 301.255 -145.451 295.132 306.917 85.3983 -7.53308 55.6561 -28.613 PRESSAVG: 49005500 -37.0648 -1.29203 14.5682 -1.29203 47.4652 -55.0908 14.5682 -55.0908 2.13771 GPRESSAVG: 49005500 -37.2182 -2.26834 11.135 -2.21856 47.449 -56.4611 13.2499 -55.9246 1.1758 TIMING: 49005500 CPU: 68174.2, 0.00844842/step Wall: 68174.2, 0.00844842/step, 2.33388 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49005500 1819.7666 10526.0880 6867.7806 73.3275 -67832.9241 -525.0901 0.0000 0.0000 22016.8310 -27054.2204 311.1310 -49071.0514 -26883.6716 311.4807 14.9747 19.0886 311265.6867 4.1794 3.8022 PRESSURE: 49006000 -128.72 -136.721 341.776 -136.721 -262.297 288.091 341.776 288.091 199.403 GPRESSURE: 49006000 -132.962 -94.0522 393.416 -184.015 -75.9344 364.122 246.81 198.247 18.3394 PRESSAVG: 49006000 -85.8261 -4.40894 -16.0542 -4.40894 92.8148 -26.5425 -16.0542 -26.5425 -15.9744 GPRESSAVG: 49006000 -87.0279 -5.21164 -15.469 -1.61665 93.3559 -27.39 -15.347 -26.8128 -14.8115 TIMING: 49006000 CPU: 68178.5, 0.00845913/step Wall: 68178.5, 0.00845913/step, 2.33566 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49006000 1855.2887 10324.0713 6899.1919 90.8058 -67962.6328 -656.8135 0.0000 0.0000 21986.1901 -27463.8986 310.6980 -49450.0887 -27292.7102 310.5873 -63.8713 -63.5192 309468.6572 -2.9952 -2.8278 PRESSURE: 49006500 79.2055 88.131 -121.215 88.131 -499.985 -294.216 -121.215 -294.216 361.332 GPRESSURE: 49006500 104.852 185.015 -83.1158 98.2787 -382.931 -474.292 -108.863 -247.525 262.901 PRESSAVG: 49006500 -5.46155 22.8449 27.5593 22.8449 60.6805 -25.4179 27.5593 -25.4179 -6.41153 GPRESSAVG: 49006500 -5.49036 22.1043 30.4319 22.3838 59.2089 -25.1395 24.6095 -27.4163 -5.54936 TIMING: 49006500 CPU: 68182.7, 0.00843042/step Wall: 68182.7, 0.00843042/step, 2.32656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49006500 1821.9991 10295.3173 6856.6085 97.9064 -67983.9653 -514.4802 0.0000 0.0000 21921.2902 -27505.3241 309.7808 -49426.6142 -27329.2900 309.1402 -19.8160 -5.0592 309911.6190 16.2691 16.0564 LDB: ============= START OF LOAD BALANCING ============== 68186.6 LDB: ============== END OF LOAD BALANCING =============== 68186.6 LDB: =============== DONE WITH MIGRATION ================ 68186.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68186.9 LDB: Largest compute 952 load 0.042213 is 14.2% of average load 0.296975 LDB: Average compute 0.010198 is 3.4% of average load 0.296975 LDB: TIME 68186.9 LOAD: AVG 0.296975 MAX 0.32155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68186.9 LOAD: AVG 0.296975 MAX 0.32155 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68186.9 LOAD: AVG 0.296975 MAX 0.313147 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68186.9 LDB: =============== DONE WITH MIGRATION ================ 68187 Info: useSync: 1 useProxySync: 0 PRESSURE: 49007000 -596.058 294.833 -362.464 294.833 -644.206 392.694 -362.464 392.694 -173.251 GPRESSURE: 49007000 -593.766 123.16 -371.583 386.231 -566.808 461.031 -493.203 390.503 -101.62 PRESSAVG: 49007000 -22.7121 0.716637 -57.9674 0.716637 6.01715 46.5757 -57.9674 46.5757 -29.5805 GPRESSAVG: 49007000 -23.0827 1.12199 -58.7803 -0.289544 6.24196 46.9463 -58.1273 45.9622 -29.5582 TIMING: 49007000 CPU: 68186.9, 0.00843471/step Wall: 68186.9, 0.00843471/step, 2.32657 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49007000 1849.4535 10444.2301 6819.7590 79.8414 -67503.9416 -820.9375 0.0000 0.0000 21922.9593 -27208.6357 309.8044 -49131.5950 -27037.7277 308.9511 -471.1715 -420.7312 311401.7962 -15.4251 -15.4663 PRESSURE: 49007500 74.1358 -118.01 165.273 -118.01 -341.176 -146.539 165.273 -146.539 -8.27318 GPRESSURE: 49007500 -125.527 -384.157 85.3113 -110.901 -294.14 -164.736 364.359 -135.834 149.774 PRESSAVG: 49007500 -42.9859 32.915 -54.62 32.915 5.5103 20.0077 -54.62 20.0077 -7.54769 GPRESSAVG: 49007500 -42.4145 33.5136 -55.8501 33.1389 7.00555 18.3971 -54.0212 18.2831 -9.02143 TIMING: 49007500 CPU: 68191.1, 0.00838024/step Wall: 68191.1, 0.00838024/step, 2.31038 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49007500 1854.0077 10369.4847 6828.2584 93.7617 -67828.6550 -523.6379 0.0000 0.0000 21915.4478 -27291.3325 309.6983 -49206.7802 -27118.7128 310.8214 -91.7711 -89.9647 311871.2573 -15.0078 -14.8101 PRESSURE: 49008000 -545.138 95.2316 -293.949 95.2316 -795.069 -118.083 -293.949 -118.083 476.693 GPRESSURE: 49008000 -392.477 45.2541 -234.291 83.9503 -704.307 -76.5178 -366.288 19.5414 380.907 PRESSAVG: 49008000 -66.7108 5.00472 -45.4494 5.00472 34.2739 -8.01409 -45.4494 -8.01409 17.8613 GPRESSAVG: 49008000 -66.758 7.10503 -44.624 3.06214 36.2642 -5.50037 -45.3866 -9.86387 18.4801 TIMING: 49008000 CPU: 68195.3, 0.00835832/step Wall: 68195.3, 0.00835832/step, 2.30318 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49008000 1867.2746 10260.0079 6834.4456 79.0195 -67655.5181 -620.1013 0.0000 0.0000 22125.1102 -27109.7617 312.6611 -49234.8719 -26935.6672 310.4183 -287.8383 -238.6255 311332.0137 -4.8585 -4.0046 LDB: ============= START OF LOAD BALANCING ============== 68200 LDB: ============== END OF LOAD BALANCING =============== 68200 LDB: =============== DONE WITH MIGRATION ================ 68200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68200.4 LDB: Largest compute 1998 load 0.039587 is 13.3% of average load 0.296858 LDB: Average compute 0.010196 is 3.4% of average load 0.296858 LDB: TIME 68200.4 LOAD: AVG 0.296858 MAX 0.322591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68200.4 LOAD: AVG 0.296858 MAX 0.322591 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68200.4 LOAD: AVG 0.296858 MAX 0.313087 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68200.4 LDB: =============== DONE WITH MIGRATION ================ 68200.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49008500 -560.975 222.264 46.7632 222.264 -191.349 -76.4474 46.7632 -76.4474 28.885 GPRESSURE: 49008500 -528.38 234.834 144.187 134.82 -239.439 -158.579 -166.79 11.6369 91.0341 PRESSAVG: 49008500 -49.8953 28.775 -34.7787 28.775 65.575 2.13139 -34.7787 2.13139 -12.0815 GPRESSAVG: 49008500 -50.6062 29.0931 -34.0653 30.8647 66.2226 1.80776 -35.0152 1.36459 -10.795 TIMING: 49008500 CPU: 68199.5, 0.00845602/step Wall: 68199.5, 0.00845602/step, 2.32893 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49008500 1888.8672 10328.9897 6880.4173 83.4193 -67574.9853 -723.5848 0.0000 0.0000 22307.4923 -26809.3843 315.2384 -49116.8766 -26642.2573 311.9932 -241.1464 -225.5951 311969.7662 1.1994 1.6072 PRESSURE: 49009000 -723.742 -86.2631 -74.5204 -86.2632 364.214 -27.493 -74.5204 -27.493 150.884 GPRESSURE: 49009000 -623.836 -144.719 -131.984 -188.896 404.539 69.9751 -23.6638 13.4913 106.177 PRESSAVG: 49009000 -90.1914 62.6842 -12.7857 62.6842 34.5187 -22.0022 -12.7857 -22.0022 -23.905 GPRESSAVG: 49009000 -90.1595 62.0413 -15.4167 62.5443 34.4047 -21.9312 -11.6717 -17.9847 -23.4099 TIMING: 49009000 CPU: 68203.7, 0.00842923/step Wall: 68203.7, 0.00842923/step, 2.32038 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49009000 1915.8853 10468.5276 6889.2182 74.3104 -67813.8156 -658.4188 0.0000 0.0000 22166.6775 -26957.6154 313.2485 -49124.2929 -26782.1670 312.5778 -69.5479 -37.7066 311182.0589 -26.5259 -26.3882 PRESSURE: 49009500 -481.849 -25.9101 -581.72 -25.9101 83.0173 1.71668 -581.72 1.71668 -596.188 GPRESSURE: 49009500 -434.572 -178.882 -412.456 -7.62426 180.763 -186.327 -413.241 114.047 -618.631 PRESSAVG: 49009500 -23.6449 48.7268 64.0671 48.7268 -30.3618 29.1734 64.0671 29.1734 -10.0309 GPRESSAVG: 49009500 -25.2267 49.3275 64.1323 47.6413 -30.3412 29.4114 63.0436 27.0923 -10.0026 TIMING: 49009500 CPU: 68207.9, 0.00839183/step Wall: 68207.9, 0.00839183/step, 2.30892 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49009500 1943.1770 10487.2649 6839.2835 89.2850 -67681.8465 -652.4539 0.0000 0.0000 22007.4357 -26967.8543 310.9982 -48975.2899 -26806.4715 312.1720 -331.6733 -290.8132 310905.2346 -21.3458 -21.8568 LDB: ============= START OF LOAD BALANCING ============== 68213.5 LDB: ============== END OF LOAD BALANCING =============== 68213.5 LDB: =============== DONE WITH MIGRATION ================ 68213.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68213.9 LDB: Largest compute 754 load 0.040025 is 13.4% of average load 0.297744 LDB: Average compute 0.010227 is 3.4% of average load 0.297744 LDB: TIME 68213.9 LOAD: AVG 0.297744 MAX 0.327204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68213.9 LOAD: AVG 0.297744 MAX 0.327204 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68213.9 LOAD: AVG 0.297744 MAX 0.313932 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68213.9 LDB: =============== DONE WITH MIGRATION ================ 68213.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49010000 WRITING COORDINATES TO RESTART FILE AT STEP 49010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49010000 -257.641 -178.572 5.68021 -178.572 -342.336 170.738 5.68021 170.738 -697.101 GPRESSURE: 49010000 -257.636 -3.48778 -106.426 -277.146 -346.335 95.6997 102.895 -42.7842 -652.98 PRESSAVG: 49010000 -32.3919 -19.1136 96.657 -19.1136 67.9872 -7.23796 96.657 -7.23796 -3.18188 GPRESSAVG: 49010000 -31.3638 -19.4217 97.8421 -20.0837 67.7026 -6.42656 96.0125 -8.49976 -2.94199 TIMING: 49010000 CPU: 68212.2, 0.00851425/step Wall: 68212.2, 0.00851425/step, 2.34142 hours remaining, 3852.460938 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: 49010000 1883.3078 10442.2714 6841.7756 90.7019 -67536.2169 -768.2886 0.0000 0.0000 22004.8680 -27041.5808 310.9619 -49046.4488 -26867.9537 311.3944 -432.3591 -418.9834 310939.9830 10.8045 11.1323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49010000 PRESSURE: 49010500 -367.117 -123.167 146.778 -123.167 604.667 79.7523 146.778 79.7523 165.611 GPRESSURE: 49010500 -156.151 5.07884 214.676 -47.1278 557.849 -46.6122 188.695 -59.9622 115.203 PRESSAVG: 49010500 -26.7992 24.923 82.3475 24.923 53.2283 -18.6924 82.3475 -18.6924 -22.1096 GPRESSAVG: 49010500 -26.1247 25.5494 83.2183 23.0632 52.9706 -19.5783 80.9924 -18.7942 -22.1938 TIMING: 49010500 CPU: 68216.4, 0.00842888/step Wall: 68216.4, 0.00842888/step, 2.31677 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49010500 1892.9674 10223.6614 6831.4691 76.4139 -67935.5136 -565.1142 0.0000 0.0000 22096.4238 -27379.6923 312.2557 -49476.1161 -27192.9747 310.7117 134.3869 172.3002 310106.8361 1.4398 1.5507 PRESSURE: 49011000 -330.337 -279.09 -94.0075 -279.09 -329.589 318.672 -94.0075 318.672 430.564 GPRESSURE: 49011000 -285.142 -191.224 21.2294 -257.175 -317.226 373.539 -107.924 151.513 317.941 PRESSAVG: 49011000 -68.0929 18.7473 37.8493 18.7473 34.0323 -1.21775 37.8493 -1.21775 -8.88293 GPRESSAVG: 49011000 -68.6378 19.171 37.9835 19.3111 35.1281 -0.117824 38.1689 0.830892 -8.34606 TIMING: 49011000 CPU: 68220.6, 0.00840566/step Wall: 68220.6, 0.00840566/step, 2.30922 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49011000 1917.5752 10251.4782 6845.1331 88.0461 -68035.1325 -524.2187 0.0000 0.0000 22024.4843 -27432.6344 311.2391 -49457.1187 -27257.6885 309.3152 -76.4543 -94.8092 311059.0804 -14.3145 -13.9519 PRESSURE: 49011500 -233.588 224.827 -67.684 224.827 452.742 -82.2852 -67.684 -82.2852 -122.431 GPRESSURE: 49011500 6.45237 277.881 -117.46 314.886 256.944 46.2365 -197.09 -119.039 -101.016 PRESSAVG: 49011500 21.9957 27.28 30.1053 27.28 25.3254 66.597 30.1053 66.597 15.4822 GPRESSAVG: 49011500 20.8888 26.7901 30.5193 27.0441 26.1934 66.9022 30.8847 66.6288 14.5819 TIMING: 49011500 CPU: 68224.8, 0.00839418/step Wall: 68224.8, 0.00839418/step, 2.3049 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49011500 1824.3847 10265.4197 6868.3838 83.6588 -67496.7010 -662.5942 0.0000 0.0000 21750.6603 -27366.7878 307.3696 -49117.4482 -27201.2392 309.5534 32.2408 54.1268 311107.0587 20.9344 20.5547 LDB: ============= START OF LOAD BALANCING ============== 68227 LDB: ============== END OF LOAD BALANCING =============== 68227 LDB: =============== DONE WITH MIGRATION ================ 68227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68227.3 LDB: Largest compute 138 load 0.039773 is 13.4% of average load 0.297253 LDB: Average compute 0.010197 is 3.4% of average load 0.297253 LDB: TIME 68227.3 LOAD: AVG 0.297253 MAX 0.316395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68227.3 LOAD: AVG 0.297253 MAX 0.316395 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68227.3 LOAD: AVG 0.297253 MAX 0.312466 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68227.3 LDB: =============== DONE WITH MIGRATION ================ 68227.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49012000 -225.419 2.15338 -171.487 2.15338 -513.364 14.5879 -171.487 14.5879 -107.43 GPRESSURE: 49012000 -300.298 -65.948 -154.856 39.0316 -601.909 -23.8975 -141.409 217.359 34.2345 PRESSAVG: 49012000 -34.6247 26.9232 36.9134 26.9232 28.4539 108.823 36.9134 108.823 -5.89776 GPRESSAVG: 49012000 -34.1273 25.6989 38.4739 26.7644 28.1667 107.263 36.9344 109.842 -5.95588 TIMING: 49012000 CPU: 68229, 0.00840455/step Wall: 68229, 0.00840455/step, 2.30658 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49012000 1901.2016 10354.5838 6813.2432 85.8229 -67607.0347 -829.9664 0.0000 0.0000 21912.8821 -27369.2676 309.6620 -49282.1496 -27194.3065 309.3981 -282.0712 -289.3242 311297.5047 -4.0229 -3.9722 PRESSURE: 49012500 136.851 171.204 118.379 171.204 -512.283 93.9401 118.379 93.9401 329.961 GPRESSURE: 49012500 155.575 263.14 84.5449 84.484 -444.79 -67.6372 86.6212 -15.1699 325.57 PRESSAVG: 49012500 -45.1767 43.3256 4.52393 43.3256 9.4827 56.2293 4.52393 56.2293 -19.2652 GPRESSAVG: 49012500 -46.0632 42.2355 3.93727 42.6321 12.1542 56.0121 5.93685 54.0991 -18.9413 TIMING: 49012500 CPU: 68233.2, 0.00838763/step Wall: 68233.2, 0.00838763/step, 2.30077 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49012500 1844.5212 10265.6595 6786.1651 78.0934 -67724.6904 -512.4400 0.0000 0.0000 22043.3673 -27219.3239 311.5060 -49262.6912 -27046.2602 310.4856 -15.1571 12.1182 311599.5808 -18.3197 -17.6167 PRESSURE: 49013000 280.191 723.428 266.316 723.428 -330.078 155.094 266.316 155.094 -226.865 GPRESSURE: 49013000 257.515 318.017 227.097 641.476 -289.399 321.04 122.42 326.484 -245.003 PRESSAVG: 49013000 -27.7334 35.5834 1.05306 35.5834 -10.064 24.91 1.05306 24.91 -15.49 GPRESSAVG: 49013000 -26.1889 35.2484 -0.53455 39.1388 -10.5266 28.4408 -1.53461 23.5925 -15.5948 TIMING: 49013000 CPU: 68237.3, 0.00833312/step Wall: 68237.3, 0.00833312/step, 2.28466 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49013000 1803.7806 10300.8727 6880.6493 80.7159 -67673.1596 -644.6081 0.0000 0.0000 21972.4514 -27279.2978 310.5038 -49251.7492 -27109.1518 310.3956 -92.2508 -92.2959 310336.2251 -17.7625 -17.4367 LDB: ============= START OF LOAD BALANCING ============== 68240.4 LDB: ============== END OF LOAD BALANCING =============== 68240.4 LDB: =============== DONE WITH MIGRATION ================ 68240.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68240.7 LDB: Largest compute 952 load 0.041469 is 14.0% of average load 0.296828 LDB: Average compute 0.010223 is 3.4% of average load 0.296828 LDB: TIME 68240.7 LOAD: AVG 0.296828 MAX 0.321002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68240.7 LOAD: AVG 0.296828 MAX 0.321002 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68240.7 LOAD: AVG 0.296828 MAX 0.312025 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68240.7 LDB: =============== DONE WITH MIGRATION ================ 68240.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49013500 -507.449 107.778 84.4321 107.778 163.307 90.9433 84.4321 90.9433 57.9833 GPRESSURE: 49013500 -391.083 27.4904 181.826 75.9077 210.889 237.529 -94.7182 60.223 -10.4981 PRESSAVG: 49013500 -87.6378 8.51734 -40.8568 8.51734 53.7233 -15.6079 -40.8568 -15.6079 -6.93571 GPRESSAVG: 49013500 -88.2637 10.1751 -37.9605 9.49793 52.9886 -14.4987 -41.834 -16.1312 -6.49487 TIMING: 49013500 CPU: 68241.5, 0.00841745/step Wall: 68241.5, 0.00841745/step, 2.30662 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49013500 1868.4893 10364.6058 6888.2146 88.7157 -67794.5803 -539.9965 0.0000 0.0000 21994.3978 -27130.1537 310.8139 -49124.5515 -26965.1674 309.9795 -95.3862 -63.5640 310533.8262 -13.6168 -13.9233 PRESSURE: 49014000 -202.027 -110.083 151.052 -110.083 -104.095 -260.588 151.052 -260.588 -58.4727 GPRESSURE: 49014000 -221.01 -195.361 81.198 63.8594 -147.75 -299.475 233.625 19.217 -44.0585 PRESSAVG: 49014000 -22.6825 1.17041 -17.3936 1.17041 69.2379 12.3339 -17.3936 12.3339 -3.40251 GPRESSAVG: 49014000 -22.8826 1.48528 -20.5101 -1.20501 69.6717 12.2011 -15.5988 11.7962 -5.30194 TIMING: 49014000 CPU: 68245.7, 0.00838544/step Wall: 68245.7, 0.00838544/step, 2.29668 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49014000 1827.1463 10454.6683 6844.8946 81.2515 -67899.0960 -716.4378 0.0000 0.0000 22177.5754 -27229.9976 313.4025 -49407.5730 -27055.4661 310.7763 -121.5315 -137.6063 309880.1344 14.3843 13.8291 PRESSURE: 49014500 -491.063 -137.661 -278.375 -137.661 -216.614 -170.932 -278.375 -170.932 -407.087 GPRESSURE: 49014500 -338.847 13.8604 -276.281 -62.832 -237.478 40.1141 -324.023 -186.212 -436.796 PRESSAVG: 49014500 -60.5691 -23.898 0.86618 -23.898 -46.484 50.4607 0.86618 50.4607 -24.4576 GPRESSAVG: 49014500 -61.5184 -24.2069 -0.173059 -23.8876 -47.5049 49.817 1.95053 50.4462 -22.4972 TIMING: 49014500 CPU: 68249.9, 0.00840395/step Wall: 68249.9, 0.00840395/step, 2.30058 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49014500 1806.5046 10300.0520 6847.4876 69.7404 -67678.4908 -720.1996 0.0000 0.0000 21872.5309 -27502.3749 309.0918 -49374.9058 -27334.7342 310.2062 -371.5878 -337.7069 312615.1352 -43.8369 -43.8402 LDB: ============= START OF LOAD BALANCING ============== 68253.8 LDB: ============== END OF LOAD BALANCING =============== 68253.8 LDB: =============== DONE WITH MIGRATION ================ 68253.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68254.2 LDB: Largest compute 130 load 0.041819 is 14.1% of average load 0.297177 LDB: Average compute 0.010214 is 3.4% of average load 0.297177 LDB: TIME 68254.2 LOAD: AVG 0.297177 MAX 0.320097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68254.2 LOAD: AVG 0.297177 MAX 0.320097 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68254.2 LOAD: AVG 0.297177 MAX 0.313311 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68254.2 LDB: =============== DONE WITH MIGRATION ================ 68254.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49015000 -389.924 -170.437 243.04 -170.437 -17.5846 -147.224 243.04 -147.224 -27.8062 GPRESSURE: 49015000 -591.164 -199.873 316.094 47.6216 143.173 -66.9657 394.565 -111.644 48.4638 PRESSAVG: 49015000 47.5444 -16.3392 -64.6121 -16.3392 -34.8745 25.5874 -64.6121 25.5874 8.82982 GPRESSAVG: 49015000 48.1028 -16.0121 -63.9023 -16.2513 -33.7119 26.8677 -65.0015 25.531 10.1563 TIMING: 49015000 CPU: 68254.1, 0.00842322/step Wall: 68254.1, 0.00842322/step, 2.30469 hours remaining, 3852.460938 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: 49015000 1885.1151 10358.7991 6880.7556 90.7609 -67976.1220 -584.3734 0.0000 0.0000 22111.7017 -27233.3631 312.4716 -49345.0648 -27066.5018 309.1257 -145.1050 -133.1756 309709.0368 7.1666 8.1824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49015000 WRITING COORDINATES TO DCD FILE AT STEP 49015000 WRITING COORDINATES TO RESTART FILE AT STEP 49015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49015500 -365.325 242.893 280.994 242.893 -313.965 160.489 280.994 160.489 -223.324 GPRESSURE: 49015500 -365.51 179.11 284.393 270.22 -244.863 104.127 374.528 -17.0601 -214.174 PRESSAVG: 49015500 -6.41787 -19.2523 -21.6757 -19.2523 21.2475 -59.7667 -21.6757 -59.7667 27.8065 GPRESSAVG: 49015500 -6.90433 -19.6758 -22.1229 -20.5791 21.1951 -58.8099 -21.4762 -59.7591 28.1273 TIMING: 49015500 CPU: 68258.4, 0.00843268/step Wall: 68258.4, 0.00843268/step, 2.3061 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49015500 1878.2902 10411.1660 6866.2378 84.0573 -67705.2686 -764.5008 0.0000 0.0000 21989.4458 -27240.5722 310.7440 -49230.0181 -27058.4736 311.5175 -300.8714 -274.8489 312640.6096 14.2120 14.1394 PRESSURE: 49016000 -332.366 -209.814 225.022 -209.814 267.186 121.31 225.022 121.31 150.779 GPRESSURE: 49016000 -199.698 -275.347 334.59 -222.998 157.382 199.035 312.79 108.367 63.9965 PRESSAVG: 49016000 -53.6159 -71.7641 3.40132 -71.7641 13.7142 -56.0352 3.40132 -56.0352 15.954 GPRESSAVG: 49016000 -55.1835 -70.1149 4.15733 -73.4528 13.1622 -56.9036 4.2383 -58.1011 15.767 TIMING: 49016000 CPU: 68262.5, 0.00835752/step Wall: 68262.5, 0.00835752/step, 2.28439 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49016000 1857.3925 10321.7805 6785.8905 87.2876 -67847.0056 -789.9174 0.0000 0.0000 21987.7679 -27596.8040 310.7203 -49584.5719 -27420.0400 309.7671 28.5330 7.2268 309409.7426 -7.9826 -8.7515 LDB: ============= START OF LOAD BALANCING ============== 68267.3 LDB: ============== END OF LOAD BALANCING =============== 68267.3 LDB: =============== DONE WITH MIGRATION ================ 68267.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68267.7 LDB: Largest compute 754 load 0.043108 is 14.5% of average load 0.298125 LDB: Average compute 0.010261 is 3.4% of average load 0.298125 LDB: TIME 68267.7 LOAD: AVG 0.298125 MAX 0.320913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68267.7 LOAD: AVG 0.298125 MAX 0.320913 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68267.7 LOAD: AVG 0.298125 MAX 0.313974 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68267.7 LDB: =============== DONE WITH MIGRATION ================ 68267.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49016500 261.865 -12.6292 -30.3803 -12.6292 -774.908 92.0165 -30.3803 92.0165 822.378 GPRESSURE: 49016500 297.776 -169.496 70.3854 64.6383 -602.149 91.0778 -6.50067 99.5587 682.118 PRESSAVG: 49016500 -34.4152 -38.5596 41.9364 -38.5596 75.0818 46.9316 41.9364 46.9316 1.53665 GPRESSAVG: 49016500 -33.0442 -38.3954 39.6445 -36.4529 73.6844 47.0193 42.332 47.1479 1.46402 TIMING: 49016500 CPU: 68266.8, 0.00846785/step Wall: 68266.8, 0.00846785/step, 2.31337 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49016500 1845.0628 10320.4156 6832.7920 75.8924 -67987.7726 -481.4300 0.0000 0.0000 21817.9118 -27577.1282 308.3199 -49395.0400 -27407.6762 308.5667 103.1113 125.9153 310202.8896 14.0678 14.0347 PRESSURE: 49017000 -692.068 378.814 -322.463 378.814 -760.442 -289.622 -322.463 -289.622 -481.79 GPRESSURE: 49017000 -601.752 173.589 -231.616 251.236 -638.995 -405.841 -248.814 -93.7831 -592.713 PRESSAVG: 49017000 -11.1759 51.7661 78.355 51.7661 4.6084 -90.8922 78.355 -90.8922 7.89148 GPRESSAVG: 49017000 -8.98084 50.5219 79.7776 51.8781 3.15615 -92.1021 77.8479 -90.3544 8.70386 TIMING: 49017000 CPU: 68271, 0.00839161/step Wall: 68271, 0.00839161/step, 2.29137 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49017000 1893.7773 10328.9468 6833.7630 80.6974 -67557.1258 -860.8852 0.0000 0.0000 21894.8775 -27385.9491 309.4076 -49280.8266 -27210.5456 308.9415 -644.7667 -611.1536 311415.1438 0.4413 0.9597 PRESSURE: 49017500 -231.526 252.813 35.014 252.813 -343.618 137.818 35.014 137.818 276.363 GPRESSURE: 49017500 -289.576 353.754 -12.9246 198.565 -230.574 152.878 177.223 180.82 245.155 PRESSAVG: 49017500 -107.782 8.71744 -10.207 8.71744 81.1822 -14.4638 -10.207 -14.4638 -6.92104 GPRESSAVG: 49017500 -107.655 10.8765 -10.3291 9.15046 81.3793 -12.3284 -8.58514 -15.2771 -7.03163 TIMING: 49017500 CPU: 68275.1, 0.00835047/step Wall: 68275.1, 0.00835047/step, 2.27898 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49017500 1881.3547 10337.4505 6850.5450 81.4492 -67872.9716 -576.5192 0.0000 0.0000 22201.1299 -27097.5617 313.7354 -49298.6915 -26924.2859 310.0588 -99.5938 -91.6650 311717.5238 -11.1737 -11.1025 LDB: ============= START OF LOAD BALANCING ============== 68280.7 LDB: ============== END OF LOAD BALANCING =============== 68280.7 LDB: =============== DONE WITH MIGRATION ================ 68280.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68281.1 LDB: Largest compute 754 load 0.038872 is 13.1% of average load 0.297307 LDB: Average compute 0.010216 is 3.4% of average load 0.297307 LDB: TIME 68281.1 LOAD: AVG 0.297307 MAX 0.317831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68281.1 LOAD: AVG 0.297307 MAX 0.317831 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68281.1 LOAD: AVG 0.297307 MAX 0.313366 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68281.1 LDB: =============== DONE WITH MIGRATION ================ 68281.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49018000 -629.513 -361.48 269.753 -361.48 158.044 122.364 269.753 122.364 904.254 GPRESSURE: 49018000 -303.139 -321.156 323.991 -333.514 -13.1629 65.3681 373.664 341.623 762.542 PRESSAVG: 49018000 -58.1748 -42.726 -17.2982 -42.726 87.0436 8.58169 -17.2982 8.58169 -2.96371 GPRESSAVG: 49018000 -58.5426 -42.2033 -17.376 -42.2629 87.5079 7.95939 -19.1623 8.90844 -2.19621 TIMING: 49018000 CPU: 68279.3, 0.00839927/step Wall: 68279.3, 0.00839927/step, 2.29113 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49018000 1897.6812 10448.6673 6870.9605 76.1792 -67809.0460 -596.2394 0.0000 0.0000 21927.7260 -27184.0710 309.8718 -49111.7970 -27005.8926 311.2958 144.2617 148.7467 311319.1352 8.6350 8.9230 PRESSURE: 49018500 -335.818 -505.586 -273.62 -505.586 172.774 -22.5305 -273.62 -22.5305 -125.473 GPRESSURE: 49018500 -247.352 -170.758 -87.7345 -416.35 130.39 89.3947 -117.868 33.3252 -132.757 PRESSAVG: 49018500 -102.825 -26.792 19.8409 -26.792 42.6273 73.0806 19.8409 73.0806 -16.7916 GPRESSAVG: 49018500 -101.884 -26.1734 18.0593 -27.3904 42.0119 71.6749 20.0559 74.634 -17.194 TIMING: 49018500 CPU: 68283.5, 0.00839411/step Wall: 68283.5, 0.00839411/step, 2.28856 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49018500 1890.2492 10354.5008 6908.7652 87.9211 -67972.6222 -515.9939 0.0000 0.0000 21988.6281 -27258.5516 310.7324 -49247.1797 -27087.0011 311.1013 -96.1724 -83.2397 310641.5443 -25.6632 -25.6887 PRESSURE: 49019000 -184.606 -347.923 82.3669 -347.923 283.521 413.823 82.3669 413.823 94.1249 GPRESSURE: 49019000 -120.716 10.8626 70.8917 -349.105 298.344 347.971 86.5344 376.019 54.7286 PRESSAVG: 49019000 -61.6227 -13.6606 -3.08461 -13.6606 37.1195 -5.55886 -3.08461 -5.55886 30.6608 GPRESSAVG: 49019000 -61.7368 -11.914 -2.52674 -13.255 37.6643 -4.44855 -6.93709 -4.46543 30.4265 TIMING: 49019000 CPU: 68287.8, 0.00844013/step Wall: 68287.8, 0.00844013/step, 2.29993 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49019000 1892.4060 10319.3555 6810.2085 76.9580 -67858.5366 -585.0742 0.0000 0.0000 21886.4169 -27458.2658 309.2880 -49344.6827 -27292.0542 309.6726 64.3467 77.4523 310352.6092 2.0525 2.1180 PRESSURE: 49019500 -141.469 -241.088 -35.7125 -241.088 370.18 35.282 -35.7125 35.282 796.199 GPRESSURE: 49019500 -84.8912 -204.275 -59.6074 -151.299 242.036 126.028 34.4763 126.249 881.707 PRESSAVG: 49019500 -26.8832 27.3915 -91.4724 27.3915 55.9555 2.00536 -91.4724 2.00536 10.6973 GPRESSAVG: 49019500 -27.9907 26.7727 -90.8655 26.035 55.5962 0.0834973 -92.7024 2.91225 10.175 TIMING: 49019500 CPU: 68292, 0.00841271/step Wall: 68292, 0.00841271/step, 2.2913 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49019500 1826.7082 10290.2285 6845.7420 84.2260 -67765.9133 -681.6752 0.0000 0.0000 21893.6082 -27507.0756 309.3896 -49400.6838 -27326.9991 309.3486 341.6366 346.2841 310128.6622 13.2565 12.5935 LDB: ============= START OF LOAD BALANCING ============== 68294.2 LDB: ============== END OF LOAD BALANCING =============== 68294.2 LDB: =============== DONE WITH MIGRATION ================ 68294.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68294.5 LDB: Largest compute 2936 load 0.036921 is 12.4% of average load 0.296837 LDB: Average compute 0.010225 is 3.4% of average load 0.296837 LDB: TIME 68294.5 LOAD: AVG 0.296837 MAX 0.324671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68294.6 LOAD: AVG 0.296837 MAX 0.324671 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68294.6 LOAD: AVG 0.296837 MAX 0.312781 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68294.6 LDB: =============== DONE WITH MIGRATION ================ 68294.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49020000 -664.454 24.0279 -378.511 24.0279 -275.803 -93.8287 -378.511 -93.8287 -271.932 GPRESSURE: 49020000 -764.368 -43.9916 -336.634 141.567 -197.034 50.7758 -374.468 -169.092 -252.048 PRESSAVG: 49020000 -40.7664 3.0226 -28.9908 3.0226 8.208 -38.3467 -28.9908 -38.3467 9.60282 GPRESSAVG: 49020000 -40.2729 3.20589 -28.8535 4.20467 8.28491 -38.648 -28.89 -38.9529 9.40616 TIMING: 49020000 CPU: 68296.2, 0.00847719/step Wall: 68296.2, 0.00847719/step, 2.30768 hours remaining, 3852.460938 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: 49020000 1868.6703 10242.0503 6843.6580 76.7569 -67663.2552 -827.5022 0.0000 0.0000 21924.9155 -27534.7063 309.8321 -49459.6218 -27358.6402 309.7654 -404.0629 -404.4837 310496.8403 -7.6519 -7.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49020000 WRITING COORDINATES TO DCD FILE AT STEP 49020000 WRITING COORDINATES TO RESTART FILE AT STEP 49020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49020500 -240.266 -472.038 -70.9722 -472.038 -404.687 -128.983 -70.9722 -128.983 261.654 GPRESSURE: 49020500 -307.666 -303.459 -175.529 -396.756 -450.564 -159.191 -184.192 -20.1985 431.849 PRESSAVG: 49020500 -7.35198 -26.464 -8.43205 -26.464 2.29362 61.2925 -8.43205 61.2925 10.8879 GPRESSAVG: 49020500 -6.41277 -28.0616 -7.22034 -26.7107 3.04181 61.5763 -10.5881 61.1295 12.714 TIMING: 49020500 CPU: 68300.4, 0.00845557/step Wall: 68300.4, 0.00845557/step, 2.30062 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49020500 1845.1685 10409.6470 6887.9404 89.2610 -68012.7718 -617.4938 0.0000 0.0000 21861.0716 -27537.1772 308.9298 -49398.2488 -27361.2543 308.6563 -127.7665 -108.7937 310326.0074 1.9432 3.1144 PRESSURE: 49021000 554.31 -111.61 -397.353 -111.61 1011.15 -52.8883 -397.353 -52.8883 72.4742 GPRESSURE: 49021000 654.543 -214.396 -336.336 -190.105 950.076 -259.012 -296.253 -120.069 -46.2828 PRESSAVG: 49021000 -11.9035 31.2534 -13.957 31.2534 25.6246 23.0951 -13.957 23.0951 -1.70607 GPRESSAVG: 49021000 -11.8559 31.3271 -13.5329 30.0419 23.884 23.3368 -13.5395 22.04 -2.04676 TIMING: 49021000 CPU: 68304.7, 0.00845241/step Wall: 68304.7, 0.00845241/step, 2.29859 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49021000 1868.1117 10397.0249 6892.2421 78.0783 -68219.7529 -431.0250 0.0000 0.0000 22092.4717 -27322.8492 312.1999 -49415.3209 -27163.8717 309.4076 545.9796 519.4455 309553.9747 4.0050 3.3271 LDB: ============= START OF LOAD BALANCING ============== 68307.7 LDB: ============== END OF LOAD BALANCING =============== 68307.7 LDB: =============== DONE WITH MIGRATION ================ 68307.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68308.1 LDB: Largest compute 952 load 0.040132 is 13.5% of average load 0.297059 LDB: Average compute 0.010211 is 3.4% of average load 0.297059 LDB: TIME 68308.1 LOAD: AVG 0.297059 MAX 0.319903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68308.1 LOAD: AVG 0.297059 MAX 0.319903 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68308.1 LOAD: AVG 0.297059 MAX 0.312647 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68308.1 LDB: =============== DONE WITH MIGRATION ================ 68308.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49021500 -237.455 62.9064 -20.5923 62.9064 102.521 -225.029 -20.5923 -225.029 -288.338 GPRESSURE: 49021500 -299.173 120.351 -109.363 173.387 116.349 -369.231 -129.488 -224.358 -206.793 PRESSAVG: 49021500 81.8105 -32.4967 6.97646 -32.4967 -30.8909 17.638 6.97646 17.638 -7.34659 GPRESSAVG: 49021500 83.7868 -30.656 5.07639 -32.9196 -32.5572 17.7713 6.62181 17.2532 -6.89954 TIMING: 49021500 CPU: 68308.9, 0.00847315/step Wall: 68308.9, 0.00847315/step, 2.30305 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49021500 1892.1980 10370.3221 6810.3816 76.3011 -68223.5975 -409.8944 0.0000 0.0000 22033.2071 -27451.0819 311.3624 -49484.2891 -27278.8345 310.8066 -141.0907 -129.8726 309969.3347 14.5243 14.7767 PRESSURE: 49022000 -30.7827 285.866 159.392 285.866 201.077 41.1576 159.392 41.1576 -208.749 GPRESSURE: 49022000 39.7357 51.8888 199.661 316.07 286.485 30.2526 291.526 -111.608 -329.204 PRESSAVG: 49022000 66.1762 -18.5262 -52.0363 -18.5262 -13.8432 -22.1499 -52.0363 -22.1499 4.70901 GPRESSAVG: 49022000 65.8547 -17.4909 -51.0192 -17.1488 -13.8995 -19.9393 -49.4768 -21.549 5.04542 TIMING: 49022000 CPU: 68313.1, 0.00847837/step Wall: 68313.1, 0.00847838/step, 2.30329 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49022000 1887.3420 10209.5249 6864.7551 79.1494 -68152.3153 -430.3936 0.0000 0.0000 21965.6230 -27576.3144 310.4073 -49541.9373 -27401.2867 309.6734 -12.8182 -0.9943 309827.6783 19.0140 19.0002 PRESSURE: 49022500 175.001 -358.483 -315.282 -358.483 -223.167 244.991 -315.282 244.991 -61.6694 GPRESSURE: 49022500 185.07 -287.198 -171.407 -178.382 -190.335 240.159 -146.627 112.816 -9.11112 PRESSAVG: 49022500 41.0655 35.0524 -58.2798 35.0524 -38.6187 21.6544 -58.2798 21.6544 -10.9929 GPRESSAVG: 49022500 41.3985 34.8314 -55.8843 36.4202 -36.2055 21.1298 -57.5007 22.3172 -9.14266 TIMING: 49022500 CPU: 68317.3, 0.0083808/step Wall: 68317.3, 0.0083808/step, 2.27562 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49022500 1899.4074 10296.1230 6854.2006 82.9337 -67752.8447 -717.4913 0.0000 0.0000 22003.7854 -27333.8859 310.9466 -49337.6713 -27162.0957 309.9381 -36.6121 -4.7921 310312.5174 -2.8487 -1.3166 LDB: ============= START OF LOAD BALANCING ============== 68321.2 LDB: ============== END OF LOAD BALANCING =============== 68321.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68321.2 LDB: ============= START OF LOAD BALANCING ============== 68321.6 LDB: Largest compute 754 load 0.041193 is 13.9% of average load 0.297323 LDB: Average compute 0.010208 is 3.4% of average load 0.297323 LDB: TIME 68321.6 LOAD: AVG 0.297323 MAX 0.318351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68321.6 LOAD: AVG 0.297323 MAX 0.318351 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68321.6 LOAD: AVG 0.297323 MAX 0.313293 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68321.6 LDB: =============== DONE WITH MIGRATION ================ 68321.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49023000 -175.907 -140.671 158.606 -140.671 337.095 -128.295 158.606 -128.295 286.456 GPRESSURE: 49023000 -88.6389 -35.5073 196.355 -32.3769 335.571 -105.041 -204.053 -146.407 309.589 PRESSAVG: 49023000 31.3152 -2.94052 20.08 -2.94052 -97.7434 -10.4446 20.08 -10.4446 2.59175 GPRESSAVG: 49023000 30.601 -2.34218 18.5118 -1.30736 -95.5011 -8.71267 20.3305 -10.5075 2.09533 TIMING: 49023000 CPU: 68321.5, 0.00840868/step Wall: 68321.5, 0.00840868/step, 2.28202 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49023000 1859.1767 10399.1308 6904.9194 84.1237 -68069.0945 -461.8281 0.0000 0.0000 21971.3804 -27312.1917 310.4887 -49283.5721 -27137.1775 310.1916 149.2145 185.5070 309791.4184 -21.2788 -20.9349 PRESSURE: 49023500 -483.222 -3.05797 74.3902 -3.05797 -638.492 94.281 74.3902 94.281 -264.749 GPRESSURE: 49023500 -397.818 -74.0412 -5.3461 -39.4574 -572.319 8.46811 2.8563 -16.7153 -335.126 PRESSAVG: 49023500 18.8075 -40.3074 -8.05837 -40.3074 -73.0873 22.631 -8.05837 22.631 -0.72772 GPRESSAVG: 49023500 19.1368 -38.7538 -7.56917 -40.7871 -73.9791 22.3428 -8.0219 20.8269 0.0707671 TIMING: 49023500 CPU: 68325.7, 0.00837076/step Wall: 68325.7, 0.00837076/step, 2.27057 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49023500 1901.2430 10423.7611 6921.8476 87.8103 -67610.1140 -759.3943 0.0000 0.0000 21921.8124 -27113.0339 309.7882 -49034.8463 -26939.3372 310.4534 -462.1545 -435.0878 310946.7629 -18.3358 -18.2572 PRESSURE: 49024000 130.264 145.78 177.266 145.78 93.9089 128.639 177.266 128.639 515.332 GPRESSURE: 49024000 173.752 186.665 33.7557 207.458 206.124 -30.8663 253.845 145.237 499.241 PRESSAVG: 49024000 32.3822 -2.7248 20.0596 -2.7248 26.2641 -3.30481 20.0596 -3.30481 6.92646 GPRESSAVG: 49024000 33.6192 -5.10521 18.7844 -0.300034 23.9907 -4.6962 21.0527 -1.7405 8.31133 TIMING: 49024000 CPU: 68329.9, 0.00838736/step Wall: 68329.9, 0.00838737/step, 2.27391 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49024000 1831.9217 10248.2642 6870.7928 78.5999 -67630.9746 -640.7340 0.0000 0.0000 21922.6051 -27319.5248 309.7994 -49242.1300 -27146.3164 310.2763 246.5018 293.0390 309826.2917 21.8576 21.9737 LDB: ============= START OF LOAD BALANCING ============== 68334.7 LDB: ============== END OF LOAD BALANCING =============== 68334.7 LDB: =============== DONE WITH MIGRATION ================ 68334.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68335 LDB: Largest compute 952 load 0.042301 is 14.3% of average load 0.296570 LDB: Average compute 0.010196 is 3.4% of average load 0.296570 LDB: TIME 68335 LOAD: AVG 0.29657 MAX 0.326984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68335 LOAD: AVG 0.29657 MAX 0.326984 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68335 LOAD: AVG 0.29657 MAX 0.312806 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68335 LDB: =============== DONE WITH MIGRATION ================ 68335 Info: useSync: 1 useProxySync: 0 PRESSURE: 49024500 -185.168 -290.369 0.425695 -290.369 -363.328 295.226 0.425695 295.226 -806.032 GPRESSURE: 49024500 -320.978 -346.533 -15.6142 -251.138 -447.328 156.981 8.13536 286.124 -534.893 PRESSAVG: 49024500 -57.9021 1.68153 0.19077 1.68153 26.919 21.1715 0.19077 21.1715 -12.4551 GPRESSAVG: 49024500 -57.1318 0.907186 4.26414 2.66378 26.0951 22.1203 -0.147973 21.4181 -12.1212 TIMING: 49024500 CPU: 68334.2, 0.00848018/step Wall: 68334.2, 0.00848018/step, 2.29789 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49024500 1915.0750 10191.9591 6837.4649 76.6998 -67733.8300 -717.5940 0.0000 0.0000 21997.5062 -27432.7190 310.8579 -49430.2251 -27254.4328 310.4687 -451.5092 -434.3998 311369.8902 -14.4794 -14.3860 WRITING COORDINATES TO DCD FILE AT STEP 49025000 WRITING COORDINATES TO RESTART FILE AT STEP 49025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49025000 -94.8206 25.8621 159.72 25.8621 98.6951 -314.597 159.72 -314.597 -333.85 GPRESSURE: 49025000 -199.487 61.3534 374.456 87.2627 140.728 -373.103 55.1753 -486.662 -208.662 PRESSAVG: 49025000 -39.1569 51.2927 14.18 51.2927 17.5133 -25.4567 14.18 -25.4567 -14.0759 GPRESSAVG: 49025000 -38.9714 51.8093 15.058 51.3011 17.9725 -26.367 13.2184 -27.8691 -14.0363 TIMING: 49025000 CPU: 68338.5, 0.00863817/step Wall: 68338.5, 0.00863817/step, 2.3395 hours remaining, 3852.460938 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: 49025000 1863.7572 10368.4215 6812.0222 86.1977 -67818.7931 -477.9328 0.0000 0.0000 21847.9062 -27318.4212 308.7438 -49166.3273 -27149.6422 309.8132 -109.9917 -89.1405 311236.7274 -11.9065 -11.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49025000 PRESSURE: 49025500 493.159 62.6349 207.576 62.6349 105.281 -162.575 207.576 -162.575 -459.916 GPRESSURE: 49025500 485.623 130.754 -17.5893 -56.5099 8.71539 -64.9452 48.7868 -232.134 -327.75 PRESSAVG: 49025500 13.7249 -42.7375 49.9205 -42.7375 26.6205 20.4037 49.9205 20.4037 24.4205 GPRESSAVG: 49025500 12.8542 -40.99 46.9425 -44.2674 27.8729 20.3695 49.3176 19.4516 23.3087 TIMING: 49025500 CPU: 68342.7, 0.00840382/step Wall: 68342.7, 0.00840381/step, 2.27487 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49025500 1895.1906 10389.0122 6846.2605 96.6966 -67843.5521 -610.5173 0.0000 0.0000 22053.9697 -27172.9397 311.6558 -49226.9094 -27001.1617 310.7511 46.1747 55.5294 309240.1814 21.5886 21.3453 LDB: ============= START OF LOAD BALANCING ============== 68348.3 LDB: ============== END OF LOAD BALANCING =============== 68348.3 LDB: =============== DONE WITH MIGRATION ================ 68348.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68348.6 LDB: Largest compute 127 load 0.040726 is 13.8% of average load 0.296126 LDB: Average compute 0.010178 is 3.4% of average load 0.296126 LDB: TIME 68348.6 LOAD: AVG 0.296126 MAX 0.318285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68348.6 LOAD: AVG 0.296126 MAX 0.318285 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68348.6 LOAD: AVG 0.296126 MAX 0.311852 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68348.6 LDB: =============== DONE WITH MIGRATION ================ 68348.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49026000 -71.6037 22.1948 79.4697 22.1948 444.754 -135.882 79.4697 -135.882 -790.273 GPRESSURE: 49026000 -24.238 -192.049 51.6994 24.4681 415.383 -142.02 78.0664 -285.461 -762.978 PRESSAVG: 49026000 -3.31593 -22.6302 4.01747 -22.6302 14.3968 10.2099 4.01747 10.2099 14.4499 GPRESSAVG: 49026000 -3.42093 -23.3919 6.14234 -19.963 13.4865 12.3519 4.93107 7.45437 13.359 TIMING: 49026000 CPU: 68346.9, 0.00844183/step Wall: 68346.9, 0.00844183/step, 2.28398 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49026000 1924.2015 10365.4710 6875.6045 79.7867 -67649.8161 -647.9166 0.0000 0.0000 22088.1292 -26964.5397 312.1385 -49052.6689 -26788.7616 311.1908 -139.0409 -123.9442 311379.8203 8.5102 7.8082 PRESSURE: 49026500 -580.325 -75.5239 39.1658 -75.5239 -99.6491 28.8035 39.1658 28.8035 -615.847 GPRESSURE: 49026500 -598.938 23.3043 143.687 -56.4224 -46.1435 124.917 -32.9224 -157.413 -600.109 PRESSAVG: 49026500 33.1716 69.2814 70.0355 69.2814 9.19885 -13.2388 70.0355 -13.2388 -6.99912 GPRESSAVG: 49026500 34.5951 71.8032 70.1879 67.7097 9.66702 -13.1078 70.4641 -11.9249 -6.87603 TIMING: 49026500 CPU: 68351.1, 0.00847639/step Wall: 68351.1, 0.00847639/step, 2.29216 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49026500 1848.5044 10291.4179 6871.1729 73.1733 -67737.1605 -682.6900 0.0000 0.0000 21837.6938 -27497.8881 308.5995 -49335.5819 -27329.2911 310.2703 -431.9403 -415.0636 310301.4834 11.7904 12.4620 PRESSURE: 49027000 466.524 104.807 31.4157 104.807 -40.3708 5.1652 31.4157 5.1652 -8.67558 GPRESSURE: 49027000 380.744 57.3913 -111.577 59.9355 -5.71754 119.844 -70.7251 88.8697 49.4636 PRESSAVG: 49027000 -22.2688 19.0623 47.8971 19.0623 29.1527 -19.2694 47.8971 -19.2694 -18.2636 GPRESSAVG: 49027000 -23.4419 18.5677 45.7005 20.2968 27.145 -19.253 49.0258 -18.9252 -17.0755 TIMING: 49027000 CPU: 68355.3, 0.0084251/step Wall: 68355.3, 0.0084251/step, 2.27712 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49027000 1869.0016 10466.2745 6843.6069 71.9528 -67937.5322 -669.9359 0.0000 0.0000 21829.4687 -27527.1637 308.4832 -49356.6324 -27358.7142 309.0475 139.1593 141.4966 309370.4451 -3.7932 -4.4575 PRESSURE: 49027500 9.37359 -126.022 46.2437 -126.022 185.638 113.622 46.2437 113.622 -6.4798 GPRESSURE: 49027500 263.702 204.803 -2.20794 -79.3899 68.1151 133.171 -53.1861 85.8338 -56.2696 PRESSAVG: 49027500 -24.5274 -37.078 -16.1831 -37.078 21.4322 -38.2512 -16.1831 -38.2512 48.0021 GPRESSAVG: 49027500 -24.5963 -36.3245 -15.9188 -35.4441 20.9892 -38.6706 -15.1668 -38.5586 45.8003 TIMING: 49027500 CPU: 68359.6, 0.00845774/step Wall: 68359.6, 0.00845774/step, 2.28477 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49027500 1845.2817 10328.6540 6873.0225 90.8283 -68023.1308 -638.0490 0.0000 0.0000 22065.9085 -27457.4848 311.8245 -49523.3932 -27276.4238 309.6347 62.8440 91.8491 309958.4359 14.9690 14.0644 LDB: ============= START OF LOAD BALANCING ============== 68361.8 LDB: ============== END OF LOAD BALANCING =============== 68361.8 LDB: =============== DONE WITH MIGRATION ================ 68361.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68362.1 LDB: Largest compute 754 load 0.039001 is 13.1% of average load 0.296640 LDB: Average compute 0.010248 is 3.5% of average load 0.296640 LDB: TIME 68362.2 LOAD: AVG 0.29664 MAX 0.317293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68362.2 LOAD: AVG 0.29664 MAX 0.317293 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68362.2 LOAD: AVG 0.29664 MAX 0.312585 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68362.2 LDB: =============== DONE WITH MIGRATION ================ 68362.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49028000 -37.0308 88.5809 -1.56128 88.5809 653.317 -9.1249 -1.56128 -9.1249 -105.115 GPRESSURE: 49028000 37.1501 117.452 -6.74669 -23.5437 595.54 -25.6682 64.3851 -112.891 -129.467 PRESSAVG: 49028000 -13.6003 42.8669 -33.9517 42.8669 -12.7884 43.1687 -33.9517 43.1687 -5.13631 GPRESSAVG: 49028000 -14.3795 42.2858 -33.716 40.5432 -12.4021 45.072 -32.2992 41.627 -5.25518 TIMING: 49028000 CPU: 68363.8, 0.00847244/step Wall: 68363.8, 0.00847244/step, 2.28756 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49028000 1862.0844 10349.5248 6958.7583 74.7803 -67641.1136 -752.7338 0.0000 0.0000 21709.6432 -27439.0565 306.7899 -49148.6998 -27257.4572 310.0587 170.3904 167.7409 310302.3199 -10.5083 -10.6789 PRESSURE: 49028500 -230.198 -342.925 -9.58238 -342.925 470.834 261.271 -9.58238 261.271 -462.004 GPRESSURE: 49028500 -149.87 -182.984 -100.807 -460.088 398.302 275.621 148.443 249.32 -422.584 PRESSAVG: 49028500 -29.4129 36.2999 37.6999 36.2999 -45.4812 0.962979 37.6999 0.962979 -31.7086 GPRESSAVG: 49028500 -27.9149 39.381 39.597 35.2703 -45.1568 1.13481 36.2445 2.23312 -30.8625 TIMING: 49028500 CPU: 68368, 0.00843872/step Wall: 68368, 0.00843872/step, 2.27728 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49028500 1834.9656 10298.0992 6864.4947 71.5120 -68006.2471 -467.1219 0.0000 0.0000 21957.1577 -27447.1398 310.2877 -49404.2975 -27279.8188 309.2361 -73.7893 -58.0508 310782.1330 -35.5342 -34.6447 PRESSURE: 49029000 373.978 32.1399 -126.453 32.1399 441.721 292.367 -126.453 292.367 -705.383 GPRESSURE: 49029000 308.479 70.1569 -238.164 131.073 363.265 418.248 -158.852 304.956 -470.502 PRESSAVG: 49029000 -100.518 -27.2164 5.03519 -27.2164 -7.41747 62.2663 5.03519 62.2663 -9.36549 GPRESSAVG: 49029000 -101.262 -29.2969 5.37522 -25.7539 -9.0787 63.0899 4.05969 59.5824 -10.4969 TIMING: 49029000 CPU: 68372.2, 0.00838287/step Wall: 68372.2, 0.00838287/step, 2.26105 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49029000 1889.8123 10346.6710 6821.7111 89.3146 -67595.5260 -712.7917 0.0000 0.0000 22033.2021 -27127.6065 311.3623 -49160.8087 -26956.8048 310.1969 36.7719 67.0805 310713.3928 -39.1005 -40.2792 LDB: ============= START OF LOAD BALANCING ============== 68375.3 LDB: ============== END OF LOAD BALANCING =============== 68375.3 LDB: =============== DONE WITH MIGRATION ================ 68375.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68375.6 LDB: Largest compute 127 load 0.040280 is 13.5% of average load 0.297585 LDB: Average compute 0.010203 is 3.4% of average load 0.297585 LDB: TIME 68375.6 LOAD: AVG 0.297585 MAX 0.320497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68375.6 LOAD: AVG 0.297585 MAX 0.320497 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68375.6 LOAD: AVG 0.297585 MAX 0.313771 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68375.6 LDB: =============== DONE WITH MIGRATION ================ 68375.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49029500 -390.1 96.1457 -76.6968 96.1457 -514.057 -294.319 -76.6968 -294.319 -161.318 GPRESSURE: 49029500 -399.155 180.67 -168.155 56.8393 -368.749 -437.934 -336.442 -260.38 -226.983 PRESSAVG: 49029500 -22.7971 -7.92654 -57.9696 -7.92654 -30.1251 -44.3658 -57.9696 -44.3658 -29.9714 GPRESSAVG: 49029500 -20.6544 -8.45277 -56.7173 -6.32351 -29.9879 -45.7454 -59.9978 -43.2392 -30.0566 TIMING: 49029500 CPU: 68376.5, 0.00845658/step Wall: 68376.5, 0.00845658/step, 2.27975 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49029500 1856.9481 10467.4002 6828.4535 84.1004 -67979.3690 -575.5134 0.0000 0.0000 21982.9752 -27335.0051 310.6525 -49317.9803 -27161.9247 310.8599 -355.1584 -331.6287 311945.5682 -27.6312 -26.8997 WRITING COORDINATES TO DCD FILE AT STEP 49030000 WRITING COORDINATES TO RESTART FILE AT STEP 49030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49030000 191.214 -198.333 169.913 -198.333 -15.5116 25.8576 169.913 25.8576 599.491 GPRESSURE: 49030000 227.136 -105.971 -29.8519 -328.392 153.598 60.6094 164.456 -37.7971 425.342 PRESSAVG: 49030000 -17.5492 7.10566 -6.09127 7.10566 -31.6055 6.51673 -6.09127 6.51673 27.7008 GPRESSAVG: 49030000 -19.2103 5.6779 -4.64985 7.35714 -32.9397 6.48601 -4.55812 6.33355 27.1497 TIMING: 49030000 CPU: 68380.7, 0.0084529/step Wall: 68380.7, 0.0084529/step, 2.27759 hours remaining, 3852.460938 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: 49030000 1857.7309 10460.5201 6865.7930 84.4070 -67919.6480 -589.8822 0.0000 0.0000 21981.4878 -27259.5914 310.6315 -49241.0792 -27090.6024 311.2822 258.3977 268.6919 310860.4162 -7.1513 -8.3334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49030000 PRESSURE: 49030500 -16.12 -248.887 106.028 -248.887 206.045 216.284 106.028 216.284 82.5875 GPRESSURE: 49030500 135.847 -192.959 62.1417 -246.615 61.4341 275.88 200.034 128.68 166.105 PRESSAVG: 49030500 27.2418 4.8384 -68.4824 4.8384 -1.15729 -28.0824 -68.4824 -28.0824 4.03964 GPRESSAVG: 49030500 26.1004 5.24207 -67.4282 8.86883 1.51269 -28.0214 -68.2264 -31.0508 5.48504 TIMING: 49030500 CPU: 68384.9, 0.00846731/step Wall: 68384.9, 0.00846731/step, 2.28029 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49030500 1896.3161 10315.7682 6802.5876 82.1389 -67972.8794 -521.5376 0.0000 0.0000 21942.6064 -27454.9998 310.0821 -49397.6062 -27280.7977 309.3775 90.8374 121.1284 309945.0909 10.0414 11.0327 LDB: ============= START OF LOAD BALANCING ============== 68388.8 LDB: ============== END OF LOAD BALANCING =============== 68388.8 LDB: =============== DONE WITH MIGRATION ================ 68388.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68389.2 LDB: Largest compute 952 load 0.039994 is 13.5% of average load 0.296752 LDB: Average compute 0.010152 is 3.4% of average load 0.296752 LDB: TIME 68389.2 LOAD: AVG 0.296752 MAX 0.321809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68389.2 LOAD: AVG 0.296752 MAX 0.321809 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68389.2 LOAD: AVG 0.296752 MAX 0.313007 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68389.2 LDB: =============== DONE WITH MIGRATION ================ 68389.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49031000 -267.317 249.159 -168.933 249.159 -22.0886 322.683 -168.933 322.683 -170.683 GPRESSURE: 49031000 -359.869 228.093 -207.821 440.368 17.1849 378.741 -217.214 280.501 -16.8104 PRESSAVG: 49031000 20.718 -27.0654 -68.0288 -27.0654 -39.5387 2.25437 -68.0288 2.25437 -12.9449 GPRESSAVG: 49031000 21.1766 -26.7766 -66.4013 -27.8158 -40.2397 1.49575 -68.4163 3.10147 -10.9934 TIMING: 49031000 CPU: 68389.1, 0.00838996/step Wall: 68389.1, 0.00838995/step, 2.2583 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49031000 1865.8322 10281.2788 6859.3846 77.8403 -67761.8807 -648.6267 0.0000 0.0000 21799.4884 -27526.6832 308.0596 -49326.1716 -27354.8897 310.0994 -153.3629 -119.8317 311238.3736 -10.5885 -10.0189 PRESSURE: 49031500 564.3 107.185 -241.458 107.185 181.552 -245.196 -241.458 -245.196 164.742 GPRESSURE: 49031500 613.671 -87.5566 -139.796 237.937 124.526 -306.697 -270.595 62.9359 204.438 PRESSAVG: 49031500 20.178 11.3878 -12.2146 11.3878 -3.05347 -45.128 -12.2146 -45.128 -6.81415 GPRESSAVG: 49031500 18.6762 8.69532 -13.4883 12.5133 -1.8591 -44.9701 -13.4437 -44.673 -5.57306 TIMING: 49031500 CPU: 68393.3, 0.00837581/step Wall: 68393.3, 0.00837582/step, 2.25333 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49031500 1839.5260 10419.4968 6835.5408 83.2111 -67913.4055 -559.2487 0.0000 0.0000 22049.6700 -27245.2095 311.5950 -49294.8796 -27071.3181 310.3345 303.5312 314.2115 309785.8664 3.4368 3.7480 PRESSURE: 49032000 612.792 -125.475 443.606 -125.475 45.1891 335.331 443.606 335.331 312.64 GPRESSURE: 49032000 575.298 -111.736 619.051 -111.04 37.3494 243.608 426.795 234.118 495.676 PRESSAVG: 49032000 22.0161 53.2095 94.4992 53.2095 29.0011 -4.20747 94.4992 -4.20747 9.00187 GPRESSAVG: 49032000 21.8393 56.018 93.6818 52.9149 30.4371 -4.8779 93.1232 -5.03632 9.49068 TIMING: 49032000 CPU: 68397.5, 0.00835948/step Wall: 68397.5, 0.00835948/step, 2.24777 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49032000 1862.3993 10422.2147 6856.1066 89.8112 -67729.9664 -572.1542 0.0000 0.0000 21931.3166 -27140.2720 309.9225 -49071.5887 -26973.8525 311.9321 323.5406 369.4410 311173.8342 20.0063 20.5890 LDB: ============= START OF LOAD BALANCING ============== 68402.2 LDB: ============== END OF LOAD BALANCING =============== 68402.2 LDB: =============== DONE WITH MIGRATION ================ 68402.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68402.5 LDB: Largest compute 2936 load 0.042661 is 14.4% of average load 0.297140 LDB: Average compute 0.010212 is 3.4% of average load 0.297140 LDB: TIME 68402.5 LOAD: AVG 0.29714 MAX 0.315991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68402.5 LOAD: AVG 0.29714 MAX 0.315991 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68402.5 LOAD: AVG 0.29714 MAX 0.312708 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68402.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68402.6 PRESSURE: 49032500 -324.035 -308.324 -68.3442 -308.324 -140.167 115.329 -68.3442 115.329 -408.197 GPRESSURE: 49032500 -324.142 -226.586 -83.7872 -125.656 -32.3946 105.611 -210.695 24.3816 -442.045 PRESSAVG: 49032500 55.9527 0.0877956 -6.52533 0.0877956 29.4996 -42.6901 -6.52533 -42.6901 -0.0840891 GPRESSAVG: 49032500 55.6553 -1.40708 -6.23577 2.58389 29.3737 -46.5467 -7.66032 -39.9286 0.697854 TIMING: 49032500 CPU: 68401.7, 0.00836316/step Wall: 68401.7, 0.00836316/step, 2.2476 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49032500 1924.7358 10510.1672 6878.9419 75.3244 -67709.6963 -744.8109 0.0000 0.0000 22049.3058 -27016.0322 311.5899 -49065.3379 -26843.6843 311.8377 -290.7999 -266.1940 311214.4622 28.4561 28.5756 PRESSURE: 49033000 -321.584 -53.4892 -156.648 -53.4892 -364.673 218.043 -156.648 218.043 -504.957 GPRESSURE: 49033000 -200.674 -89.8327 -148.02 31.4861 -391.277 -12.7599 157.226 131.766 -471.745 PRESSAVG: 49033000 -19.1616 -0.857495 -22.665 -0.857495 16.5398 -57.6792 -22.665 -57.6792 0.20918 GPRESSAVG: 49033000 -19.5276 1.45394 -23.1836 0.18616 14.6124 -57.8204 -26.2436 -57.1665 -0.991588 TIMING: 49033000 CPU: 68405.8, 0.00839066/step Wall: 68405.8, 0.00839066/step, 2.25383 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49033000 1874.7519 10278.4629 6876.6127 77.2884 -67486.3548 -868.0801 0.0000 0.0000 21973.0662 -27274.2528 310.5125 -49247.3189 -27099.7083 310.7568 -397.0712 -354.5654 312569.3076 -0.8042 -1.9689 PRESSURE: 49033500 -120.546 -43.8503 -37.4571 -43.8503 522.153 -416.061 -37.4571 -416.061 347.399 GPRESSURE: 49033500 -15.8841 -22.3157 -107.233 -73.5415 527.79 -486.004 -172.06 -152.933 338.104 PRESSAVG: 49033500 -10.65 7.09645 -44.1735 7.09645 26.174 -29.9882 -44.1735 -29.9882 -11.6379 GPRESSAVG: 49033500 -10.5801 6.18994 -45.8837 6.35969 27.771 -28.4977 -41.374 -30.6471 -11.0519 TIMING: 49033500 CPU: 68410, 0.00838959/step Wall: 68410, 0.00838959/step, 2.25237 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49033500 1859.0532 10326.9677 6853.0930 80.6967 -67662.0053 -570.9511 0.0000 0.0000 21754.9276 -27358.2182 307.4299 -49113.1459 -27195.8220 309.5887 249.6689 283.3367 311593.3256 1.2954 2.0463 LDB: ============= START OF LOAD BALANCING ============== 68415.7 LDB: ============== END OF LOAD BALANCING =============== 68415.7 LDB: =============== DONE WITH MIGRATION ================ 68415.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68416 LDB: Largest compute 127 load 0.041094 is 13.8% of average load 0.297621 LDB: Average compute 0.010196 is 3.4% of average load 0.297621 LDB: TIME 68416 LOAD: AVG 0.297621 MAX 0.317495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68416 LOAD: AVG 0.297621 MAX 0.317495 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68416 LOAD: AVG 0.297621 MAX 0.313621 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68416 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68416 PRESSURE: 49034000 -19.7602 512.425 148.145 512.425 73.1698 -54.5004 148.145 -54.5004 -92.3159 GPRESSURE: 49034000 40.7606 517.48 132.231 472.025 81.8729 -132.185 297.67 -97.1937 -80.6022 PRESSAVG: 49034000 -17.8087 61.6272 -68.1964 61.6272 1.71304 -45.6501 -68.1964 -45.6501 -18.637 GPRESSAVG: 49034000 -19.6455 64.118 -66.5245 60.6857 0.250206 -45.8956 -68.2775 -44.5728 -18.8277 TIMING: 49034000 CPU: 68414.3, 0.00847563/step Wall: 68414.3, 0.00847563/step, 2.2743 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49034000 1833.6210 10333.6134 6876.0300 67.2372 -67808.3952 -600.0415 0.0000 0.0000 21747.8162 -27550.1188 307.3294 -49297.9351 -27382.0721 309.3053 -12.9688 14.0104 311384.1457 -11.5776 -12.7410 PRESSURE: 49034500 144.974 -190.52 64.8438 -190.52 769.965 48.9978 64.8438 48.9978 200.168 GPRESSURE: 49034500 200.632 -287.331 153.223 -166.237 842.244 157.832 -215.198 -60.1217 161.82 PRESSAVG: 49034500 20.8424 34.6362 11.4692 34.6362 14.755 29.6687 11.4692 29.6687 10.7772 GPRESSAVG: 49034500 21.8381 32.6719 9.93307 33.8272 14.2628 30.5849 10.6984 28.4551 11.0903 TIMING: 49034500 CPU: 68418.5, 0.00840138/step Wall: 68418.5, 0.00840138/step, 2.2532 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49034500 1861.0690 10360.2102 6856.9518 96.3465 -67923.3683 -479.1775 0.0000 0.0000 21790.3962 -27437.5722 307.9311 -49227.9684 -27262.6194 308.7738 371.7026 401.5655 310514.0946 15.4582 15.7304 WRITING COORDINATES TO DCD FILE AT STEP 49035000 WRITING COORDINATES TO RESTART FILE AT STEP 49035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49035000 217.55 10.9171 -55.6269 10.9171 115.397 307.552 -55.6269 307.552 -304.083 GPRESSURE: 49035000 267.352 -1.45481 36.1151 -72.3125 -51.53 -23.2515 -190.37 310.39 -148.186 PRESSAVG: 49035000 -18.4798 72.868 -8.35294 72.868 22.8451 32.1594 -8.35294 32.1594 -25.4818 GPRESSAVG: 49035000 -19.0603 71.4567 -6.73933 71.2686 22.5943 32.9718 -7.54797 32.3025 -24.4731 TIMING: 49035000 CPU: 68422.8, 0.00857265/step Wall: 68422.8, 0.00857266/step, 2.29795 hours remaining, 3852.460938 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: 49035000 1922.8831 10279.4539 6859.4570 76.5582 -67770.5246 -564.5924 0.0000 0.0000 22078.9668 -27117.7979 312.0090 -49196.7647 -26939.9614 309.7534 9.6217 22.5452 309847.4639 -7.0389 -6.9797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49035000 PRESSURE: 49035500 230.99 -110.212 297.387 -110.212 280.994 -10.0203 297.387 -10.0203 -89.6869 GPRESSURE: 49035500 269.882 -116.992 274.49 -319.072 216.245 -83.0649 389.64 89.5254 -6.92272 PRESSAVG: 49035500 81.5976 56.8768 17.2568 56.8768 -50.2345 -8.04739 17.2568 -8.04739 32.4975 GPRESSAVG: 49035500 80.2967 58.8265 16.5899 57.1091 -51.0736 -9.07338 16.4589 -8.35561 32.0772 TIMING: 49035500 CPU: 68427, 0.00841548/step Wall: 68427, 0.00841548/step, 2.25465 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49035500 1919.6102 10483.8453 6879.3656 88.6244 -67667.9995 -581.1288 0.0000 0.0000 21905.1930 -26972.4898 309.5533 -48877.6828 -26798.4141 311.6881 140.7658 159.7348 310425.5090 21.2868 20.4335 LDB: ============= START OF LOAD BALANCING ============== 68429.2 LDB: ============== END OF LOAD BALANCING =============== 68429.2 LDB: =============== DONE WITH MIGRATION ================ 68429.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68429.5 LDB: Largest compute 131 load 0.040004 is 13.4% of average load 0.297658 LDB: Average compute 0.010232 is 3.4% of average load 0.297658 LDB: TIME 68429.6 LOAD: AVG 0.297658 MAX 0.316648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68429.6 LOAD: AVG 0.297658 MAX 0.316648 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68429.6 LOAD: AVG 0.297658 MAX 0.313399 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68429.6 LDB: =============== DONE WITH MIGRATION ================ 68429.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49036000 -118.881 133.281 -68.7652 133.281 -119.861 171.69 -68.7652 171.69 419.266 GPRESSURE: 49036000 -47.3223 6.33887 -185.197 231.955 -73.8848 239.588 25.5634 104.737 331.253 PRESSAVG: 49036000 -1.13582 65.7805 -17.9935 65.7805 10.4508 41.5608 -17.9935 41.5608 39.77 GPRESSAVG: 49036000 -3.4745 66.5228 -20.4464 65.8539 8.95386 41.0531 -15.0058 39.181 40.4777 TIMING: 49036000 CPU: 68431.2, 0.00840951/step Wall: 68431.2, 0.00840951/step, 2.25188 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49036000 1867.6309 10387.5471 6876.9017 80.7020 -67688.1558 -678.7375 0.0000 0.0000 21935.3619 -27218.7498 309.9797 -49154.1117 -27053.4283 311.1413 60.1748 70.0154 310373.4248 16.3617 15.3190 PRESSURE: 49036500 -179.707 -72.1742 122.892 -72.1742 124.722 -410.719 122.892 -410.719 444.078 GPRESSURE: 49036500 -143.322 -97.8235 167.076 -0.383951 261.852 -386.741 60.3323 -266.5 377.527 PRESSAVG: 49036500 -7.21205 79.0034 -30.5504 79.0034 -14.3774 -26.9802 -30.5504 -26.9802 17.9111 GPRESSAVG: 49036500 -6.1234 81.8357 -30.8452 78.371 -15.3928 -27.5667 -34.4004 -23.767 16.65 TIMING: 49036500 CPU: 68435.4, 0.00838806/step Wall: 68435.4, 0.00838806/step, 2.24497 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49036500 1952.3880 10325.6114 6876.5653 89.8161 -67970.9154 -432.5819 0.0000 0.0000 21773.7795 -27385.3369 307.6963 -49159.1164 -27223.1103 310.0250 129.6975 165.3523 310171.9777 -1.2261 -1.6221 PRESSURE: 49037000 17.8247 -65.9825 -207 -65.9825 1.59991 144.766 -207 144.766 -258.641 GPRESSURE: 49037000 90.081 -26.0377 -295.65 -36.0171 -49.9144 235.399 79.178 219.69 -180.307 PRESSAVG: 49037000 48.3652 12.354 -20.4876 12.354 -12.869 -7.36593 -20.4876 -7.36593 6.06247 GPRESSAVG: 49037000 49.818 11.5181 -20.9999 12.519 -12.5737 -4.5404 -19.5529 -8.07364 5.52898 TIMING: 49037000 CPU: 68439.6, 0.00842658/step Wall: 68439.6, 0.00842658/step, 2.25411 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49037000 1875.4392 10236.2295 6879.1075 86.0193 -67643.1901 -752.8440 0.0000 0.0000 21882.3151 -27436.9234 309.2300 -49319.2385 -27259.6026 309.7610 -79.7388 -46.7133 310207.0304 13.8529 14.2578 LDB: ============= START OF LOAD BALANCING ============== 68442.7 LDB: ============== END OF LOAD BALANCING =============== 68442.7 LDB: =============== DONE WITH MIGRATION ================ 68442.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68443 LDB: Largest compute 127 load 0.037281 is 12.5% of average load 0.297216 LDB: Average compute 0.010207 is 3.4% of average load 0.297216 LDB: TIME 68443 LOAD: AVG 0.297216 MAX 0.317829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68443 LOAD: AVG 0.297216 MAX 0.317829 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68443 LOAD: AVG 0.297216 MAX 0.312826 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68443 LDB: =============== DONE WITH MIGRATION ================ 68443 Info: useSync: 1 useProxySync: 0 PRESSURE: 49037500 -185.307 -84.9777 168.302 -84.9777 611.191 345.888 168.302 345.888 -104.078 GPRESSURE: 49037500 -48.2059 -132.685 202.581 -30.1527 492.32 482.539 191.793 246.535 -57.384 PRESSAVG: 49037500 -15.6936 59.1878 -36.7142 59.1878 -74.9305 -35.4772 -36.7142 -35.4772 11.443 GPRESSAVG: 49037500 -17.1124 59.4462 -37.8129 59.2248 -76.637 -35.6555 -35.0366 -35.3336 11.0208 TIMING: 49037500 CPU: 68443.8, 0.00840656/step Wall: 68443.8, 0.00840656/step, 2.24759 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49037500 1837.6820 10367.4737 6864.3384 81.0459 -67883.8839 -511.9138 0.0000 0.0000 22148.4531 -27096.8045 312.9910 -49245.2576 -26927.0023 310.8125 107.2686 128.9100 311665.0564 -26.3937 -27.5762 PRESSURE: 49038000 482.662 382.257 -296.986 382.257 438.418 213.129 -296.986 213.129 231.624 GPRESSURE: 49038000 466.388 459.812 -225.148 568.003 353.128 42.2073 -21.4287 98.7025 319.362 PRESSAVG: 49038000 -30.2142 51.2603 61.0535 51.2603 47.7645 -24.4762 61.0535 -24.4762 -7.28818 GPRESSAVG: 49038000 -30.6309 52.3333 62.3009 52.577 48.3589 -23.4913 59.6157 -25.2021 -5.96705 TIMING: 49038000 CPU: 68448, 0.00838161/step Wall: 68448, 0.00838161/step, 2.23975 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49038000 1912.8092 10267.7582 6828.4966 97.3304 -67983.4001 -409.1676 0.0000 0.0000 21970.7111 -27315.4622 310.4792 -49286.1733 -27133.4637 310.5436 384.2346 379.6261 310527.0221 3.4207 3.9203 PRESSURE: 49038500 -614.2 61.156 -195.19 61.156 594.696 18.8617 -195.19 18.8617 151.081 GPRESSURE: 49038500 -627.641 108.724 -267.977 29.2553 620.756 86.2316 -42.3336 -44.451 178.258 PRESSAVG: 49038500 -40.3129 10.7427 -15.3351 10.7427 36.3635 -29.8551 -15.3351 -29.8551 19.1685 GPRESSAVG: 49038500 -39.7136 14.1887 -15.0795 8.64734 36.2918 -29.7734 -16.2262 -29.5623 19.7534 TIMING: 49038500 CPU: 68452.2, 0.00835046/step Wall: 68452.2, 0.00835046/step, 2.23027 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49038500 1848.5419 10386.2627 6844.6750 83.6483 -67650.6368 -625.5095 0.0000 0.0000 22033.1095 -27079.9090 311.3610 -49113.0185 -26917.3145 309.9043 43.8589 57.1245 310413.0247 5.0731 5.4439 LDB: ============= START OF LOAD BALANCING ============== 68456.1 LDB: ============== END OF LOAD BALANCING =============== 68456.1 LDB: =============== DONE WITH MIGRATION ================ 68456.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68456.4 LDB: Largest compute 952 load 0.040628 is 13.6% of average load 0.298666 LDB: Average compute 0.010227 is 3.4% of average load 0.298666 LDB: TIME 68456.4 LOAD: AVG 0.298666 MAX 0.32016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68456.4 LOAD: AVG 0.298666 MAX 0.32016 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68456.4 LOAD: AVG 0.298666 MAX 0.315014 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68456.4 LDB: =============== DONE WITH MIGRATION ================ 68456.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49039000 -82.5466 41.7956 -347.826 41.7956 648.8 314.094 -347.826 314.094 362.799 GPRESSURE: 49039000 35.4912 68.9824 -138.446 264.55 638.572 436.082 -393.193 122.867 334.182 PRESSAVG: 49039000 -16.0548 16.1256 31.369 16.1256 48.5003 23.6209 31.369 23.6209 12.6735 GPRESSAVG: 49039000 -14.0879 12.4036 32.0566 18.2478 49.2221 21.6428 32.1492 23.097 13.6773 TIMING: 49039000 CPU: 68456.4, 0.00842424/step Wall: 68456.4, 0.00842424/step, 2.2488 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49039000 1867.7985 10357.0581 6819.5499 96.2015 -67780.3702 -556.4437 0.0000 0.0000 22165.7288 -27030.4771 313.2351 -49196.2059 -26853.9968 312.1612 309.6840 336.0818 310582.0117 15.0397 16.2705 PRESSURE: 49039500 -13.7375 115.922 294.636 115.922 36.9249 -152.918 294.636 -152.918 232.945 GPRESSURE: 49039500 72.7713 222.117 257.916 -106.287 89.0309 -155.094 185.079 -157.765 155.062 PRESSAVG: 49039500 -7.86875 43.4142 -85.0018 43.4142 -15.1019 14.2484 -85.0018 14.2484 11.3691 GPRESSAVG: 49039500 -7.39329 43.0469 -83.4812 43.368 -15.7186 13.9481 -85.4063 15.0221 11.9131 TIMING: 49039500 CPU: 68460.6, 0.00837691/step Wall: 68460.6, 0.00837691/step, 2.23501 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49039500 1912.9619 10356.8935 6816.9320 85.6573 -67597.0262 -545.3909 0.0000 0.0000 22049.0261 -26920.9461 311.5859 -48969.9723 -26742.0885 312.2239 85.3775 105.6214 310711.0449 -3.8672 -3.7329 WRITING COORDINATES TO DCD FILE AT STEP 49040000 WRITING COORDINATES TO RESTART FILE AT STEP 49040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49040000 -248.344 68.858 206.339 68.858 155.982 -130.178 206.339 -130.178 -56.2591 GPRESSURE: 49040000 -120.932 178.318 121.067 -115.206 124.313 -120.972 54.8433 -30.4974 -86.579 PRESSAVG: 49040000 -45.6699 25.1399 -4.42904 25.1399 71.4522 -36.0588 -4.42904 -36.0588 -0.0444829 GPRESSAVG: 49040000 -44.5563 25.0281 -3.02036 24.9964 70.0248 -36.1138 -2.48851 -36.5404 -1.00663 TIMING: 49040000 CPU: 68464.8, 0.00841162/step Wall: 68464.8, 0.00841162/step, 2.2431 hours remaining, 3852.460938 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: 49040000 1833.1638 10361.1193 6847.6382 94.4369 -67821.5617 -524.9810 0.0000 0.0000 21832.7422 -27377.4424 308.5295 -49210.1845 -27209.1643 311.2341 -49.5406 -27.7326 310410.0437 8.5793 8.1540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49040000 LDB: ============= START OF LOAD BALANCING ============== 68469.6 LDB: ============== END OF LOAD BALANCING =============== 68469.6 LDB: =============== DONE WITH MIGRATION ================ 68469.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68469.9 LDB: Largest compute 952 load 0.042479 is 14.3% of average load 0.296634 LDB: Average compute 0.010179 is 3.4% of average load 0.296634 LDB: TIME 68469.9 LOAD: AVG 0.296634 MAX 0.320848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68469.9 LOAD: AVG 0.296634 MAX 0.320848 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68469.9 LOAD: AVG 0.296634 MAX 0.31268 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68469.9 LDB: =============== DONE WITH MIGRATION ================ 68469.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49040500 276.243 140.457 325.567 140.457 667.942 -363.577 325.567 -363.577 218.974 GPRESSURE: 49040500 490.729 4.63402 186.567 190.184 628.58 -275.659 245.842 -409.246 98.1166 PRESSAVG: 49040500 -0.666077 27.1725 -38.7505 27.1725 -0.877641 -21.5048 -38.7505 -21.5048 -16.5922 GPRESSAVG: 49040500 -0.703454 25.4969 -38.9366 29.6707 3.0809 -21.344 -38.1771 -22.3486 -15.8408 TIMING: 49040500 CPU: 68469, 0.00852745/step Wall: 68469, 0.00852744/step, 2.2728 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49040500 1877.6100 10439.3360 6794.1540 82.3375 -67882.0150 -424.1183 0.0000 0.0000 21837.2563 -27275.4395 308.5933 -49112.6958 -27105.5518 310.3929 387.7197 405.8086 310927.5243 -6.0453 -4.4878 PRESSURE: 49041000 520.599 -237.442 13.4457 -237.442 -150.049 -82.6092 13.4457 -82.6092 -613.248 GPRESSURE: 49041000 483.304 -210.784 87.0732 -56.411 -16.7933 -117.011 11.3254 -8.62158 -609.819 PRESSAVG: 49041000 -37.6806 64.0858 3.12496 64.0858 31.7139 -6.08006 3.12496 -6.08006 -1.13768 GPRESSAVG: 49041000 -36.7469 64.2896 2.51086 63.2185 31.7526 -8.48978 5.2446 -5.79598 -1.23775 TIMING: 49041000 CPU: 68473.2, 0.00835418/step Wall: 68473.2, 0.00835418/step, 2.22546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49041000 1869.2218 10238.7352 6879.9480 80.9351 -67859.7933 -631.7962 0.0000 0.0000 22083.1453 -27339.6042 312.0681 -49422.7494 -27161.7708 310.2021 -80.8992 -47.7693 311043.9982 -2.3681 -2.0774 PRESSURE: 49041500 -37.8892 4.11137 300.965 4.11137 -552.756 -46.4123 300.965 -46.4123 -96.9113 GPRESSURE: 49041500 72.3056 113.524 309.394 -12.3698 -483.23 122.463 454.379 -173.173 -210.337 PRESSAVG: 49041500 -2.08209 50.7688 13.9482 50.7688 16.3256 0.159304 13.9482 0.159304 -25.9638 GPRESSAVG: 49041500 -1.39354 52.1337 15.7119 48.7237 16.9152 1.45475 12.8888 -0.756533 -26.2083 TIMING: 49041500 CPU: 68477.4, 0.00834713/step Wall: 68477.4, 0.00834713/step, 2.22242 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49041500 1804.9232 10268.7134 6829.8695 87.3614 -67498.3805 -768.6117 0.0000 0.0000 21820.9392 -27455.1856 308.3627 -49276.1248 -27291.5930 309.4646 -229.1855 -207.0875 310341.0791 -3.9068 -3.5622 LDB: ============= START OF LOAD BALANCING ============== 68483 LDB: ============== END OF LOAD BALANCING =============== 68483 LDB: =============== DONE WITH MIGRATION ================ 68483 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68483.3 LDB: Largest compute 952 load 0.041627 is 14.0% of average load 0.296811 LDB: Average compute 0.010232 is 3.4% of average load 0.296811 LDB: TIME 68483.3 LOAD: AVG 0.296811 MAX 0.324324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68483.3 LOAD: AVG 0.296811 MAX 0.324324 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68483.3 LOAD: AVG 0.296811 MAX 0.312649 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68483.3 LDB: =============== DONE WITH MIGRATION ================ 68483.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49042000 -485.449 94.9675 199.003 94.9675 -660.196 -247.479 199.003 -247.479 -905.081 GPRESSURE: 49042000 -480.716 55.3471 433.972 293.915 -665.75 -312.183 172.239 -318.71 -896.966 PRESSAVG: 49042000 -50.4024 6.55143 -6.12843 6.55143 112.049 52.8289 -6.12843 52.8289 -24.3889 GPRESSAVG: 49042000 -49.5321 4.4606 -5.25075 8.65798 111.003 52.3989 -5.54122 51.9106 -23.1655 TIMING: 49042000 CPU: 68481.6, 0.00842357/step Wall: 68481.6, 0.00842357/step, 2.24161 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49042000 1891.1237 10362.2379 6891.0664 96.0162 -67521.1623 -872.0990 0.0000 0.0000 21877.1033 -27275.7138 309.1564 -49152.8171 -27112.7999 309.1982 -683.5754 -681.1441 311868.9087 12.4191 12.7685 PRESSURE: 49042500 -259.017 293.479 202.943 293.479 -82.7703 4.58391 202.943 4.58391 347.444 GPRESSURE: 49042500 -40.7543 131.804 194.095 40.6391 -306.285 -99.3772 26.0756 88.4572 412.909 PRESSAVG: 49042500 -57.8908 13.9336 -9.37087 13.9336 0.993246 -20.6928 -9.37087 -20.6928 -33.2778 GPRESSAVG: 49042500 -54.7109 14.489 -11.212 11.4647 1.97042 -21.8331 -8.96249 -21.6329 -34.7254 TIMING: 49042500 CPU: 68485.8, 0.00839568/step Wall: 68485.8, 0.00839568/step, 2.23302 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49042500 1865.4170 10359.6216 6808.4741 76.6657 -67462.7815 -871.1647 0.0000 0.0000 21989.2997 -27234.4681 310.7419 -49223.7678 -27057.4874 309.6616 1.8855 21.9567 311311.3581 -30.0584 -29.1553 PRESSURE: 49043000 -202.779 269.756 116.185 269.756 -275.635 -49.2544 116.185 -49.2544 179.511 GPRESSURE: 49043000 9.14833 188.942 241.88 126.527 -205.99 46.5695 -9.64289 27.1836 -33.6214 PRESSAVG: 49043000 14.4345 38.0599 -20.6015 38.0599 29.0969 -0.486297 -20.6015 -0.486297 15.9938 GPRESSAVG: 49043000 13.4099 37.3597 -16.992 40.5947 28.5123 0.273325 -22.2535 -0.169253 17.653 TIMING: 49043000 CPU: 68490, 0.0084193/step Wall: 68490, 0.0084193/step, 2.23813 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49043000 1901.4841 10339.0434 6898.7652 82.5327 -67556.7077 -751.8912 0.0000 0.0000 21873.6816 -27213.0919 309.1080 -49086.7735 -27041.4865 310.8188 -99.6343 -76.8209 310045.8789 19.8418 19.8584 PRESSURE: 49043500 475.698 -131.417 -63.5886 -131.417 186.894 21.5318 -63.5886 21.5318 -438.849 GPRESSURE: 49043500 535.73 -155.158 16.7101 -204.684 121.605 225.318 -111.343 -14.6718 -404.552 PRESSAVG: 49043500 -40.2779 2.63199 2.57677 2.63199 32.2457 -18.6785 2.57677 -18.6785 4.76035 GPRESSAVG: 49043500 -40.1233 2.71776 1.76711 2.33026 33.8743 -18.2718 0.883449 -18.1539 4.26499 TIMING: 49043500 CPU: 68494.2, 0.00844322/step Wall: 68494.2, 0.00844322/step, 2.24332 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49043500 1832.5964 10304.6996 6859.9325 81.8492 -67631.5778 -705.3992 0.0000 0.0000 22030.5483 -27227.3509 311.3248 -49257.8992 -27053.0315 310.1530 74.5811 84.2609 310334.7140 -1.0906 -0.6613 LDB: ============= START OF LOAD BALANCING ============== 68496.5 LDB: ============== END OF LOAD BALANCING =============== 68496.5 LDB: =============== DONE WITH MIGRATION ================ 68496.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68496.8 LDB: Largest compute 952 load 0.039773 is 13.4% of average load 0.297333 LDB: Average compute 0.010226 is 3.4% of average load 0.297333 LDB: TIME 68496.8 LOAD: AVG 0.297333 MAX 0.319929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68496.8 LOAD: AVG 0.297333 MAX 0.319929 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68496.8 LOAD: AVG 0.297333 MAX 0.313411 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68496.8 LDB: =============== DONE WITH MIGRATION ================ 68496.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49044000 39.2766 -129.35 -94.5406 -129.35 -681.941 -273.351 -94.5406 -273.351 -113.16 GPRESSURE: 49044000 -246.435 -80.2182 -65.2688 -201.544 -421.096 -52.0758 -69.1124 -321.891 -24.3487 PRESSAVG: 49044000 -39.7898 -62.1031 -40.5973 -62.1031 63.9822 -0.301327 -40.5973 -0.301327 11.8113 GPRESSAVG: 49044000 -39.9475 -61.3429 -40.6069 -61.082 64.0734 -0.960531 -42.2545 0.177029 10.8315 TIMING: 49044000 CPU: 68498.4, 0.00841575/step Wall: 68498.4, 0.00841575/step, 2.23485 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49044000 1901.5469 10424.9520 6902.7643 87.4438 -67529.8543 -743.7721 0.0000 0.0000 21742.8501 -27214.0693 307.2592 -48956.9194 -27045.6355 310.9398 -251.9417 -230.6265 311070.3478 12.0013 11.6525 PRESSURE: 49044500 -420.142 126.592 275.923 126.592 -372.006 257.231 275.923 257.231 -816.346 GPRESSURE: 49044500 -560.637 -18.6137 223.978 73.9878 -297.198 360.632 222.125 137.668 -684.497 PRESSAVG: 49044500 10.0525 -17.4644 -0.615762 -17.4644 18.8216 -6.59834 -0.615762 -6.59834 -15.2953 GPRESSAVG: 49044500 9.15972 -14.9158 -0.743647 -18.6697 19.3472 -7.35909 1.71289 -5.78594 -12.5669 TIMING: 49044500 CPU: 68502.6, 0.0083878/step Wall: 68502.6, 0.0083878/step, 2.22626 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49044500 1916.8113 10355.1795 6881.8017 87.1987 -67467.1700 -842.3247 0.0000 0.0000 21835.3969 -27233.1066 308.5670 -49068.5035 -27065.7638 310.3777 -536.1647 -514.1107 312052.8324 4.5263 5.3133 WRITING COORDINATES TO DCD FILE AT STEP 49045000 WRITING COORDINATES TO RESTART FILE AT STEP 49045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49045000 41.9511 11.8479 -204.249 11.8479 491.551 -52.2231 -204.249 -52.2231 221.958 GPRESSURE: 49045000 50.6299 171.423 -105.832 -246.894 592.118 2.79913 -21.3992 24.0025 166.854 PRESSAVG: 49045000 36.9298 55.051 -64.2406 55.051 -0.236926 -5.26639 -64.2406 -5.26639 -1.3101 GPRESSAVG: 49045000 37.4893 55.813 -66.1043 55.2875 -0.391655 -7.18323 -62.9886 -6.64911 0.473207 TIMING: 49045000 CPU: 68506.9, 0.00847371/step Wall: 68506.9, 0.00847371/step, 2.24789 hours remaining, 3852.460938 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: 49045000 1895.1020 10407.3401 6866.7939 72.9874 -67859.7023 -581.3021 0.0000 0.0000 21973.5351 -27225.2460 310.5191 -49198.7811 -27054.5038 309.1237 251.8200 269.8672 310310.3229 11.7943 12.5236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49045000 LDB: ============= START OF LOAD BALANCING ============== 68510 LDB: ============== END OF LOAD BALANCING =============== 68510 LDB: =============== DONE WITH MIGRATION ================ 68510 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68510.3 LDB: Largest compute 952 load 0.037762 is 12.7% of average load 0.298149 LDB: Average compute 0.010226 is 3.4% of average load 0.298149 LDB: TIME 68510.3 LOAD: AVG 0.298149 MAX 0.321972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68510.3 LOAD: AVG 0.298149 MAX 0.321972 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68510.3 LOAD: AVG 0.298149 MAX 0.314385 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68510.3 LDB: =============== DONE WITH MIGRATION ================ 68510.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49045500 -406.062 -270.874 283.9 -270.874 631.331 74.1216 283.9 74.1216 735.115 GPRESSURE: 49045500 -191.44 -224.029 249.875 -268.964 475.666 68.8903 72.8014 178.138 673.583 PRESSAVG: 49045500 58.3749 -17.1169 -8.35726 -17.1169 4.6054 30.0628 -8.35726 30.0628 -13.0167 GPRESSAVG: 49045500 59.4174 -15.2523 -9.11246 -17.1092 3.96035 30.0401 -11.9004 29.4754 -13.0612 TIMING: 49045500 CPU: 68511.1, 0.00848809/step Wall: 68511.1, 0.00848809/step, 2.25052 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49045500 1822.0570 10376.3486 6911.0392 90.6970 -68079.1876 -334.6450 0.0000 0.0000 22008.5111 -27205.1797 311.0134 -49213.6908 -27040.8694 310.2421 320.1281 319.2699 310745.5221 16.6546 16.7722 PRESSURE: 49046000 -350.729 163.843 -34.5657 163.843 370.466 528.647 -34.5657 528.647 439.14 GPRESSURE: 49046000 -235.066 91.718 -49.7088 203.967 208.499 430.654 -161.351 537.937 519.131 PRESSAVG: 49046000 23.5826 54.2217 -20.205 54.2217 -9.79766 78.2231 -20.205 78.2231 -0.790001 GPRESSAVG: 49046000 22.6931 53.023 -18.3641 52.7756 -10.9768 78.6479 -22.4037 78.7647 -0.601999 TIMING: 49046000 CPU: 68515.4, 0.00849853/step Wall: 68515.4, 0.00849854/step, 2.25211 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49046000 1870.3445 10342.8402 6861.5707 84.9626 -67780.5325 -649.7176 0.0000 0.0000 21909.4010 -27361.1310 309.6128 -49270.5320 -27196.5624 309.2487 152.9592 164.1880 310527.3560 4.3316 3.7048 PRESSURE: 49046500 15.3151 -53.7756 -178.041 -53.7756 177.401 198.94 -178.041 198.94 -506.059 GPRESSURE: 49046500 -8.72067 -42.4347 -134.494 54.1434 220.92 269.344 -237.553 -201.527 -520.517 PRESSAVG: 49046500 -1.08233 51.0474 -94.5201 51.0474 0.346037 77.519 -94.5201 77.519 32.6096 GPRESSAVG: 49046500 0.454261 53.5642 -92.6992 51.7774 1.4131 76.9794 -94.5547 79.0297 33.3085 TIMING: 49046500 CPU: 68519.6, 0.00848809/step Wall: 68519.6, 0.00848809/step, 2.24816 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49046500 1865.9317 10425.9241 6884.6744 82.5077 -67659.0404 -689.5857 0.0000 0.0000 22064.1773 -27025.4110 311.8000 -49089.5883 -26852.2865 310.9526 -104.4477 -102.7724 309645.2815 10.6244 11.7253 LDB: ============= START OF LOAD BALANCING ============== 68523.5 LDB: ============== END OF LOAD BALANCING =============== 68523.5 LDB: =============== DONE WITH MIGRATION ================ 68523.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68523.9 LDB: Largest compute 131 load 0.038479 is 12.9% of average load 0.297298 LDB: Average compute 0.010199 is 3.4% of average load 0.297298 LDB: TIME 68523.9 LOAD: AVG 0.297298 MAX 0.322849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68523.9 LOAD: AVG 0.297298 MAX 0.322849 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68523.9 LOAD: AVG 0.297298 MAX 0.313593 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68523.9 LDB: =============== DONE WITH MIGRATION ================ 68523.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49047000 174.146 -17.9542 -12.8487 -17.9542 24.9935 79.4251 -12.8487 79.4251 -175.572 GPRESSURE: 49047000 120.115 102.426 187.596 279.68 -37.8219 74.5285 5.12762 92.0246 -42.731 PRESSAVG: 49047000 -7.91618 8.84996 16.7624 8.84996 8.21823 44.0679 16.7624 44.0679 17.9328 GPRESSAVG: 49047000 -7.47649 6.77441 15.7812 9.28911 8.35425 45.5184 18.4794 41.9141 19.0967 TIMING: 49047000 CPU: 68523.9, 0.00851304/step Wall: 68523.9, 0.00851304/step, 2.25359 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49047000 1895.1747 10419.8237 6915.2264 94.4816 -67583.0365 -722.6337 0.0000 0.0000 21914.0131 -27066.9507 309.6780 -48980.9638 -26908.2085 311.5418 7.8557 13.1873 310305.7061 6.0783 6.6581 PRESSURE: 49047500 53.9283 -242.189 -313.201 -242.189 -318.4 -406.561 -313.201 -406.561 -387.532 GPRESSURE: 49047500 70.2286 -250.771 -192.754 -355.873 -309.035 -438.763 -178.907 -394.946 -388.2 PRESSAVG: 49047500 12.5323 8.59181 45.8125 8.59181 40.4242 -45.3997 45.8125 -45.3997 22.5629 GPRESSAVG: 49047500 14.0639 9.82857 45.2576 6.89877 40.01 -45.2122 46.4308 -45.7803 22.411 TIMING: 49047500 CPU: 68528, 0.00838507/step Wall: 68528, 0.00838507/step, 2.21855 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49047500 1889.8435 10209.4558 6884.6961 83.0892 -67887.2800 -668.9137 0.0000 0.0000 22090.9496 -27398.1595 312.1784 -49489.1091 -27229.8344 311.0442 -217.3345 -209.0019 310539.1150 25.1732 25.4949 PRESSURE: 49048000 -191.594 -14.9518 -43.756 -14.9518 166.165 124.217 -43.756 124.217 504.304 GPRESSURE: 49048000 -111.399 -36.1413 89.3273 -131.386 173.358 218.638 141.201 83.09 521.354 PRESSAVG: 49048000 -28.9724 39.8331 6.97638 39.8331 72.9165 29.3943 6.97638 29.3943 27.357 GPRESSAVG: 49048000 -30.1214 39.2903 8.25919 39.1481 73.5503 28.7064 5.50584 30.3439 27.2097 TIMING: 49048000 CPU: 68532.3, 0.00842972/step Wall: 68532.3, 0.00842972/step, 2.22919 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49048000 1863.3539 10518.6208 6873.0708 81.6229 -67718.0151 -699.1071 0.0000 0.0000 21886.9618 -27193.4919 309.2957 -49080.4538 -27024.7778 309.7118 159.6250 194.4378 310042.7131 23.7670 23.5462 LDB: ============= START OF LOAD BALANCING ============== 68537 LDB: ============== END OF LOAD BALANCING =============== 68537 LDB: =============== DONE WITH MIGRATION ================ 68537 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68537.4 LDB: Largest compute 952 load 0.040263 is 13.5% of average load 0.297881 LDB: Average compute 0.010213 is 3.4% of average load 0.297881 LDB: TIME 68537.4 LOAD: AVG 0.297881 MAX 0.327616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68537.4 LOAD: AVG 0.297881 MAX 0.327616 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68537.4 LOAD: AVG 0.297881 MAX 0.313971 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68537.4 LDB: =============== DONE WITH MIGRATION ================ 68537.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49048500 -424.353 402.621 -617.753 402.621 -23.3476 218.795 -617.753 218.795 -351.048 GPRESSURE: 49048500 -221.736 241.186 -514.128 362.947 -78.6059 224.388 -527.964 220.539 -412.888 PRESSAVG: 49048500 -3.59906 24.6914 12.6518 24.6914 52.7102 6.63816 12.6518 6.63816 27.4795 GPRESSAVG: 49048500 -3.86793 25.6961 14.5744 26.1567 50.9665 6.0716 10.0929 7.9173 27.8265 TIMING: 49048500 CPU: 68536.5, 0.00845383/step Wall: 68536.5, 0.00845383/step, 2.23439 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49048500 1830.7388 10342.0673 6857.0714 92.1490 -67631.0771 -588.6587 0.0000 0.0000 21957.6062 -27140.1030 310.2940 -49097.7092 -26959.8694 309.8704 -266.2492 -237.7432 311217.2687 25.5302 24.9750 PRESSURE: 49049000 453.964 156.497 171.297 156.497 257.512 232.876 171.297 232.876 584.668 GPRESSURE: 49049000 547.361 60.1566 159.312 84.7299 299.297 159.331 103.124 256.618 494.284 PRESSAVG: 49049000 -16.9164 -1.86998 8.13704 -1.86998 0.831716 22.6384 8.13704 22.6384 -3.02231 GPRESSAVG: 49049000 -17.1087 -2.95378 6.78398 -0.887617 1.22296 21.6845 7.52411 22.5078 -2.93764 TIMING: 49049000 CPU: 68540.7, 0.008423/step Wall: 68540.7, 0.008423/step, 2.22507 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49049000 1880.2955 10470.2300 6868.7725 99.1792 -67991.5390 -470.7687 0.0000 0.0000 21931.1289 -27212.7015 309.9199 -49143.8304 -27038.7308 310.2176 432.0478 446.9809 310598.7830 -6.3690 -6.2744 PRESSURE: 49049500 -556.262 -407.736 -117.607 -407.736 -900.308 -297.61 -117.607 -297.61 -892.067 GPRESSURE: 49049500 -579.477 -215.174 39.5323 -415.975 -854.303 -276.309 -101.863 -158.526 -820.739 PRESSAVG: 49049500 -25.4927 65.1413 -16.4752 65.1413 81.4978 -7.20185 -16.4752 -7.20185 6.65326 GPRESSAVG: 49049500 -24.3583 65.0372 -17.9683 64.3992 80.9152 -6.26171 -16.1903 -7.18751 6.0703 TIMING: 49049500 CPU: 68544.9, 0.008414/step Wall: 68544.9, 0.008414/step, 2.22153 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49049500 1879.5183 10371.3293 6847.5843 82.8134 -67382.4697 -874.7149 0.0000 0.0000 22013.5769 -27062.3624 311.0850 -49075.9393 -26894.1721 309.2859 -782.8787 -751.5065 311525.6731 20.8861 20.8757 LDB: ============= START OF LOAD BALANCING ============== 68550.5 LDB: ============== END OF LOAD BALANCING =============== 68550.5 LDB: =============== DONE WITH MIGRATION ================ 68550.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68550.8 LDB: Largest compute 128 load 0.038171 is 12.9% of average load 0.296246 LDB: Average compute 0.010171 is 3.4% of average load 0.296246 LDB: TIME 68550.8 LOAD: AVG 0.296246 MAX 0.318375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68550.8 LOAD: AVG 0.296246 MAX 0.318375 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68550.8 LOAD: AVG 0.296246 MAX 0.311888 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68550.8 LDB: =============== DONE WITH MIGRATION ================ 68550.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49050000 WRITING COORDINATES TO RESTART FILE AT STEP 49050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49050000 93.8003 239.467 -362.396 239.467 -79.1827 66.1696 -362.396 66.1696 713.095 GPRESSURE: 49050000 148.042 46.8424 -310.119 348.518 -200.481 171.311 -492.177 -2.54453 767.262 PRESSAVG: 49050000 -64.7189 58.0409 -16.1146 58.0409 -37.117 59.4027 -16.1146 59.4027 -3.46639 GPRESSAVG: 49050000 -65.6791 58.77 -16.1151 57.4492 -37.6419 60.2818 -15.7918 59.2893 -2.7603 TIMING: 49050000 CPU: 68549.1, 0.00840415/step Wall: 68549.1, 0.00840415/step, 2.21776 hours remaining, 3852.460938 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: 49050000 1827.9725 10300.4196 6936.9968 72.0410 -67488.1918 -621.3846 0.0000 0.0000 21783.2579 -27188.8885 307.8302 -48972.1464 -27019.5391 309.7930 242.5708 238.2745 311195.6889 -35.1008 -35.3604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49050000 PRESSURE: 49050500 -80.0354 97.5621 -358.36 97.5621 -21.1667 260.509 -358.36 260.509 -28.4982 GPRESSURE: 49050500 -74.3251 114.048 -317.245 78.1737 159.179 -15.1397 -413.434 386.331 -172.698 PRESSAVG: 49050500 -12.8787 46.9913 -32.1976 46.9913 38.5634 37.3671 -32.1976 37.3671 20.5312 GPRESSAVG: 49050500 -13.8368 46.2899 -31.2976 46.4756 39.5704 38.6853 -30.9791 36.6609 20.9787 TIMING: 49050500 CPU: 68553.3, 0.00845049/step Wall: 68553.3, 0.00845049/step, 2.22882 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49050500 1821.9421 10296.0898 6886.8123 71.0264 -67756.6719 -629.0037 0.0000 0.0000 22048.8013 -27261.0037 311.5827 -49309.8050 -27076.9762 310.3361 -43.2334 -29.2813 311443.1143 15.4053 15.5707 PRESSURE: 49051000 384.344 227.044 256.83 227.044 -158.742 -144.619 256.83 -144.619 49.5487 GPRESSURE: 49051000 290.822 120.33 379.694 141.598 -113.166 -146.25 205.957 -87.5623 155.821 PRESSAVG: 49051000 17.3809 45.7959 -30.6563 45.7959 -11.3003 -75.5304 -30.6563 -75.5304 52.0245 GPRESSAVG: 49051000 17.5385 49.2847 -29.328 42.5238 -11.0841 -75.6149 -31.7383 -73.2574 51.3632 TIMING: 49051000 CPU: 68557.6, 0.00844154/step Wall: 68557.6, 0.00844154/step, 2.22528 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49051000 1841.3973 10417.8817 6853.6430 78.7295 -67522.2872 -726.5722 0.0000 0.0000 21843.0856 -27214.1223 308.6757 -49057.2079 -27047.9226 310.2878 91.7169 111.1591 311743.2764 19.3684 19.2725 PRESSURE: 49051500 52.5835 92.6803 -226.575 92.6803 -204.528 -92.489 -226.575 -92.489 -88.484 GPRESSURE: 49051500 140.529 140.688 -308.596 55.3511 -224.3 -17.9195 -285.999 -187.185 -38.0248 PRESSAVG: 49051500 -18.7613 71.5087 -44.4124 71.5087 24.3862 -35.1284 -44.4124 -35.1284 -6.25944 GPRESSAVG: 49051500 -18.4397 71.8365 -44.4546 73.2918 22.948 -35.1597 -44.4298 -36.7357 -7.09333 TIMING: 49051500 CPU: 68561.8, 0.00852723/step Wall: 68561.8, 0.00852723/step, 2.24669 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49051500 1835.9949 10211.8844 6879.5159 83.6313 -67516.8852 -614.4118 0.0000 0.0000 21950.8698 -27169.4007 310.1988 -49120.2705 -26997.1987 309.5383 -80.1429 -40.5987 313553.7830 -0.2115 -0.8617 LDB: ============= START OF LOAD BALANCING ============== 68564.1 LDB: ============== END OF LOAD BALANCING =============== 68564.1 LDB: =============== DONE WITH MIGRATION ================ 68564.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68564.4 LDB: Largest compute 127 load 0.040227 is 13.6% of average load 0.295301 LDB: Average compute 0.010136 is 3.4% of average load 0.295301 LDB: TIME 68564.4 LOAD: AVG 0.295301 MAX 0.324087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68564.4 LOAD: AVG 0.295301 MAX 0.324087 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68564.4 LOAD: AVG 0.295301 MAX 0.311482 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68564.4 LDB: =============== DONE WITH MIGRATION ================ 68564.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49052000 452.385 450.606 -185.873 450.606 -377.432 -27.6862 -185.873 -27.6862 -56.1851 GPRESSURE: 49052000 274.414 265.901 -70.5541 454.369 -167.648 -212.515 -19.9129 -55.0511 -64.7271 PRESSAVG: 49052000 -57.1446 62.5172 -62.3171 62.5172 13.5434 -36.1907 -62.3171 -36.1907 10.3025 GPRESSAVG: 49052000 -58.6235 60.2693 -61.4484 62.5855 13.5635 -37.1415 -61.3766 -36.4969 8.32301 TIMING: 49052000 CPU: 68566, 0.00839764/step Wall: 68566, 0.00839764/step, 2.21138 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49052000 1880.7316 10475.7841 6843.0767 77.8629 -67734.7989 -441.1453 0.0000 0.0000 22024.9448 -26873.5442 311.2456 -48898.4890 -26711.3353 310.2662 6.2558 14.0129 311973.5531 -11.0996 -12.2456 PRESSURE: 49052500 21.3212 82.2289 -111.437 82.2289 499.24 -268.594 -111.437 -268.594 64.6106 GPRESSURE: 49052500 35.2552 154.934 -112.049 290.58 570.161 -171.607 -85.6949 -202.784 3.40632 PRESSAVG: 49052500 -45.8096 90.1014 9.09911 90.1014 42.8388 -27.4609 9.09911 -27.4609 -24.9892 GPRESSAVG: 49052500 -45.8111 90.4938 10.6861 89.1692 41.9446 -27.1903 7.14783 -27.2552 -24.325 TIMING: 49052500 CPU: 68570.2, 0.00843659/step Wall: 68570.2, 0.0084366/step, 2.22047 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49052500 1876.0393 10312.3215 6888.7722 85.9061 -67591.9425 -633.0300 0.0000 0.0000 22002.5909 -27059.3425 310.9297 -49061.9334 -26896.8094 311.1188 195.0573 202.9409 310778.4187 -9.3200 -9.3972 PRESSURE: 49053000 729.319 274.613 -440.705 274.613 403.124 16.5014 -440.705 16.5014 89.6518 GPRESSURE: 49053000 686.33 210.121 -473.303 286.508 447.539 -170.903 -385.205 86.1669 91.4017 PRESSAVG: 49053000 -42.1907 77.0341 49.1451 77.0341 56.3058 -43.9423 49.1451 -43.9423 -14.778 GPRESSAVG: 49053000 -44.0269 76.4855 46.9041 75.0951 56.5805 -46.3268 50.3706 -42.7832 -15.1013 TIMING: 49053000 CPU: 68574.5, 0.0084338/step Wall: 68574.5, 0.0084338/step, 2.21856 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49053000 1827.4002 10399.3149 6935.9697 79.2952 -67849.6929 -558.8680 0.0000 0.0000 22052.3237 -27114.2572 311.6325 -49166.5809 -26938.4442 310.1927 407.3648 408.4237 309587.3063 -0.2210 -0.8493 LDB: ============= START OF LOAD BALANCING ============== 68577.5 LDB: ============== END OF LOAD BALANCING =============== 68577.5 LDB: =============== DONE WITH MIGRATION ================ 68577.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68577.9 LDB: Largest compute 2945 load 0.039237 is 13.2% of average load 0.297695 LDB: Average compute 0.010216 is 3.4% of average load 0.297695 LDB: TIME 68577.9 LOAD: AVG 0.297695 MAX 0.325478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68577.9 LOAD: AVG 0.297695 MAX 0.325478 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68577.9 LOAD: AVG 0.297695 MAX 0.313509 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68577.9 LDB: =============== DONE WITH MIGRATION ================ 68577.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49053500 406.143 -134.357 8.80282 -134.357 96.6707 264.562 8.80282 264.562 719.275 GPRESSURE: 49053500 596.815 -83.699 -91.7727 -79.8804 197.596 207.018 5.94814 23.9647 523.236 PRESSAVG: 49053500 -33.4991 32.3934 -36.2275 32.3934 108.172 -48.4666 -36.2275 -48.4666 -24.8316 GPRESSAVG: 49053500 -34.9195 33.4878 -36.9671 32.7326 108.542 -47.5352 -36.4126 -51.8675 -24.7339 TIMING: 49053500 CPU: 68578.7, 0.00842884/step Wall: 68578.7, 0.00842884/step, 2.21608 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49053500 1863.1718 10276.3066 6942.6435 93.1592 -68141.2868 -364.3396 0.0000 0.0000 21858.9078 -27471.4374 308.8993 -49330.3453 -27297.7071 310.9411 407.3630 439.2157 310339.7230 16.6138 16.2961 PRESSURE: 49054000 27.3292 -26.2924 -131.625 -26.2924 166.721 71.7604 -131.625 71.7604 -407.441 GPRESSURE: 49054000 -99.3502 163.151 -223.24 -89.4961 178.892 46.1357 -111.741 -8.55083 -284.42 PRESSAVG: 49054000 7.48582 56.3157 -42.43 56.3157 22.5292 -100.63 -42.43 -100.63 18.4695 GPRESSAVG: 49054000 5.10685 56.3839 -41.3532 55.7851 21.7549 -101.904 -40.0511 -99.7469 18.1989 TIMING: 49054000 CPU: 68582.9, 0.00844865/step Wall: 68582.9, 0.00844865/step, 2.22012 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49054000 1872.3125 10350.2103 6906.0265 93.6331 -67873.0319 -575.7938 0.0000 0.0000 21700.8307 -27525.8126 306.6654 -49226.6432 -27344.4989 308.9898 -71.1304 -68.2927 309864.9942 16.1615 15.0202 PRESSURE: 49054500 -83.4026 54.9965 153.962 54.9965 -186.829 -51.9003 153.962 -51.9003 146.757 GPRESSURE: 49054500 -20.4771 108.394 93.6301 233.23 -150.824 -20.0036 284.578 105.184 75.2646 PRESSAVG: 49054500 22.3289 58.3455 18.3237 58.3455 44.7738 -7.46765 18.3237 -7.46765 2.7027 GPRESSAVG: 49054500 21.5805 57.8952 17.8095 57.0829 44.6642 -4.55911 19.0648 -7.55679 1.13936 TIMING: 49054500 CPU: 68587.1, 0.00842254/step Wall: 68587.1, 0.00842254/step, 2.21209 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49054500 1880.1081 10365.0797 6939.3259 79.8896 -68027.4059 -496.7746 0.0000 0.0000 21864.9341 -27394.8430 308.9844 -49259.7771 -27231.4386 308.7741 -41.1581 -32.0123 310661.5645 23.2685 22.4613 LDB: ============= START OF LOAD BALANCING ============== 68591 LDB: ============== END OF LOAD BALANCING =============== 68591 LDB: =============== DONE WITH MIGRATION ================ 68591 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68591.4 LDB: Largest compute 952 load 0.039290 is 13.2% of average load 0.298017 LDB: Average compute 0.010211 is 3.4% of average load 0.298017 LDB: TIME 68591.4 LOAD: AVG 0.298017 MAX 0.326178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68591.4 LOAD: AVG 0.298017 MAX 0.326178 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68591.4 LOAD: AVG 0.298017 MAX 0.314119 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68591.4 LDB: =============== DONE WITH MIGRATION ================ 68591.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49055000 WRITING COORDINATES TO RESTART FILE AT STEP 49055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49055000 -43.2615 -246.369 -260.537 -246.369 -545.929 -20.4552 -260.537 -20.4552 530.077 GPRESSURE: 49055000 67.2911 -153.025 -121.38 -65.1287 -541.901 23.0606 -472.954 145.25 423.592 PRESSAVG: 49055000 -42.9603 20.8027 -15.6579 20.8027 -11.8493 -9.3944 -15.6579 -9.3944 7.23545 GPRESSAVG: 49055000 -42.0206 21.3422 -14.5229 21.9085 -11.3036 -9.41237 -14.275 -8.38287 8.2568 TIMING: 49055000 CPU: 68591.3, 0.0084377/step Wall: 68591.3, 0.0084377/step, 2.2149 hours remaining, 3852.460938 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: 49055000 1823.3255 10290.3261 6837.2412 82.6603 -67871.6209 -518.7397 0.0000 0.0000 21783.8330 -27572.9746 307.8383 -49356.8076 -27401.8694 308.9113 -19.7048 -17.0058 309900.9539 -15.8580 -15.0225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49055000 PRESSURE: 49055500 411.66 -281.607 -152.231 -281.607 342.163 -118.705 -152.231 -118.705 348.175 GPRESSURE: 49055500 453.753 -152.655 9.93686 -128.999 388.953 -194.653 -281.633 -39.329 199.618 PRESSAVG: 49055500 9.65207 0.505999 8.75044 0.505999 7.42177 -10.518 8.75044 -10.518 0.255355 GPRESSAVG: 49055500 9.04115 -2.58448 6.8773 2.5716 10.6298 -12.5914 8.52203 -9.98562 1.21175 TIMING: 49055500 CPU: 68595.5, 0.00841945/step Wall: 68595.5, 0.00841945/step, 2.20894 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49055500 1831.5171 10351.1642 6872.3729 84.6269 -67908.9587 -583.0203 0.0000 0.0000 22011.1135 -27341.1844 311.0502 -49352.2979 -27160.5603 309.0257 367.3325 347.4413 310259.4731 5.7764 6.9609 PRESSURE: 49056000 -438.802 -93.6665 292.982 -93.6665 244.306 319.453 292.982 319.453 -548.997 GPRESSURE: 49056000 -366.333 -101.965 103.031 -29.9158 121.856 387.051 308.119 217.293 -454.042 PRESSAVG: 49056000 -1.98689 40.7986 -2.18706 40.7986 23.5736 -6.31228 -2.18706 -6.31228 6.08706 GPRESSAVG: 49056000 0.43422 40.4492 -1.18319 35.8957 22.9524 -7.20201 -3.96809 -6.72322 4.38175 TIMING: 49056000 CPU: 68599.7, 0.00837032/step Wall: 68599.7, 0.00837032/step, 2.19488 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49056000 1862.8221 10414.7276 6894.4219 78.9287 -67828.4396 -695.6175 0.0000 0.0000 21995.2113 -27277.9456 310.8254 -49273.1569 -27113.4338 310.8671 -247.8310 -232.8396 310468.6919 9.2246 9.2561 LDB: ============= START OF LOAD BALANCING ============== 68604.5 LDB: ============== END OF LOAD BALANCING =============== 68604.5 LDB: =============== DONE WITH MIGRATION ================ 68604.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68604.8 LDB: Largest compute 1910 load 0.039798 is 13.4% of average load 0.297340 LDB: Average compute 0.010210 is 3.4% of average load 0.297340 LDB: TIME 68604.8 LOAD: AVG 0.29734 MAX 0.329493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68604.8 LOAD: AVG 0.29734 MAX 0.329493 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68604.8 LOAD: AVG 0.29734 MAX 0.313608 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68604.8 LDB: =============== DONE WITH MIGRATION ================ 68604.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49056500 -137.347 -34.5529 23.135 -34.5529 -202.737 196.139 23.135 196.139 -501.166 GPRESSURE: 49056500 -265.612 -42.612 -44.3683 -76.8644 -148.621 239.706 142.05 278.459 -384.603 PRESSAVG: 49056500 38.8962 43.8314 -15.093 43.8314 -42.4378 6.93248 -15.093 6.93248 1.3498 GPRESSAVG: 49056500 38.518 46.5527 -14.0692 45.1493 -39.9429 10.6072 -12.6349 7.36281 1.46685 TIMING: 49056500 CPU: 68603.9, 0.00845326/step Wall: 68603.9, 0.00845326/step, 2.21546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49056500 1921.7254 10408.0105 6905.0754 80.9098 -67890.7979 -826.3285 0.0000 0.0000 21956.4591 -27444.9462 310.2778 -49401.4053 -27284.4024 309.4539 -280.4166 -266.2791 310193.0313 -0.7306 0.0140 PRESSURE: 49057000 50.2987 -46.4482 212.466 -46.4482 -831.063 -150.617 212.466 -150.617 71.6371 GPRESSURE: 49057000 101.886 -95.1931 249.719 -33.3103 -756.418 -264.744 251.724 45.9038 46.7734 PRESSAVG: 49057000 -8.45618 -37.2026 52.9753 -37.2026 33.8347 6.84509 52.9753 6.84509 22.9315 GPRESSAVG: 49057000 -7.8103 -39.4156 52.8911 -37.6182 34.0285 7.67124 52.0324 6.19652 22.9473 TIMING: 49057000 CPU: 68608.1, 0.0083924/step Wall: 68608.1, 0.0083924/step, 2.19834 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49057000 1922.7864 10322.1909 6882.3013 93.1129 -68092.2717 -574.6158 0.0000 0.0000 21942.6896 -27503.8064 310.0832 -49446.4960 -27333.8636 310.5117 -236.3757 -202.5859 311751.2548 16.1033 16.3885 PRESSURE: 49057500 -448.892 89.9308 -157.615 89.9308 -595.402 -64.785 -157.615 -64.785 -216.019 GPRESSURE: 49057500 -359.166 27.8932 -16.7968 -57.6203 -716.402 -191.147 -136.149 -25.5067 -156.784 PRESSAVG: 49057500 83.1817 20.2349 39.0906 20.2349 -54.4226 35.9579 39.0906 35.9579 -1.30572 GPRESSAVG: 49057500 83.908 21.7883 39.5451 19.4003 -54.7515 35.3141 37.4668 35.8934 -1.07506 TIMING: 49057500 CPU: 68612.3, 0.00839164/step Wall: 68612.3, 0.00839164/step, 2.19698 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49057500 1902.9055 10366.5255 6891.3073 82.8146 -67606.9311 -722.4991 0.0000 0.0000 21948.1483 -27137.7290 310.1604 -49085.8773 -26963.8894 309.5652 -420.1044 -410.7842 311805.3199 9.1511 9.3605 LDB: ============= START OF LOAD BALANCING ============== 68617.9 LDB: ============== END OF LOAD BALANCING =============== 68617.9 LDB: =============== DONE WITH MIGRATION ================ 68617.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68618.3 LDB: Largest compute 143 load 0.037761 is 12.7% of average load 0.296528 LDB: Average compute 0.010203 is 3.4% of average load 0.296528 LDB: TIME 68618.3 LOAD: AVG 0.296528 MAX 0.325145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68618.3 LOAD: AVG 0.296528 MAX 0.325145 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68618.3 LOAD: AVG 0.296528 MAX 0.31276 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68618.3 LDB: =============== DONE WITH MIGRATION ================ 68618.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49058000 564.352 418.57 -348.474 418.57 -471.346 90.4721 -348.474 90.4721 -319.193 GPRESSURE: 49058000 376.522 346.771 -307.232 388.83 -396.366 22.4438 -352.462 18.2866 -134.003 PRESSAVG: 49058000 -3.06899 59.1493 -17.0467 59.1493 -79.5237 51.9868 -17.0467 51.9868 -20.5688 GPRESSAVG: 49058000 -2.24149 57.8918 -17.0995 59.7815 -78.3994 52.3114 -17.8169 49.5425 -20.6532 TIMING: 49058000 CPU: 68616.6, 0.00844867/step Wall: 68616.6, 0.00844867/step, 2.21073 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49058000 1899.9496 10359.2315 6870.3848 76.3897 -68024.1351 -393.1150 0.0000 0.0000 21936.7142 -27274.5803 309.9988 -49211.2945 -27105.4862 310.4194 -75.3957 -51.2823 310613.4679 -34.3872 -33.7647 PRESSURE: 49058500 -141.501 53.2793 -62.2318 53.2793 -793.651 202.317 -62.2318 202.317 -930.124 GPRESSURE: 49058500 -267.72 -44.2865 -171.134 132.388 -610.047 214.099 -139.156 275.513 -880.376 PRESSAVG: 49058500 -16.089 47.1693 -4.51608 47.1693 -10.3284 19.2855 -4.51608 19.2855 56.8039 GPRESSAVG: 49058500 -15.4097 48.5357 -4.69885 49.8051 -9.77803 22.0329 -3.48499 19.068 56.5216 TIMING: 49058500 CPU: 68620.7, 0.008354/step Wall: 68620.7, 0.008354/step, 2.1848 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49058500 1903.1826 10280.1228 6908.0628 82.2981 -67901.0823 -600.4060 0.0000 0.0000 21989.8829 -27337.9391 310.7501 -49327.8220 -27161.9718 309.9591 -621.7584 -586.0476 312468.0594 10.1288 10.4446 PRESSURE: 49059000 566.704 199.85 -119.614 199.85 -348.018 156.667 -119.614 156.667 709.605 GPRESSURE: 49059000 372.306 215.536 -119.311 114.474 -140.194 87.4968 -73.0878 236.813 734.782 PRESSAVG: 49059000 1.85844 20.2718 -16.2248 20.2718 -45.9233 4.2271 -16.2248 4.2271 13.6411 GPRESSAVG: 49059000 2.67344 21.1194 -15.7842 17.921 -45.9016 4.56473 -17.863 6.75372 11.4135 TIMING: 49059000 CPU: 68624.9, 0.00835415/step Wall: 68624.9, 0.00835414/step, 2.18368 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49059000 1853.0388 10437.8899 6890.5013 92.3925 -67893.2970 -564.9936 0.0000 0.0000 22162.1997 -27022.2683 313.1852 -49184.4681 -26850.6171 310.7217 309.4304 322.2980 310283.5091 -10.1412 -10.6049 PRESSURE: 49059500 -81.8901 -246.22 79.0404 -246.22 -420.675 283.778 79.0404 283.778 -145.88 GPRESSURE: 49059500 -209.527 -78.9085 266.055 -43.5398 -413.765 327.838 181.751 165.655 17.0619 PRESSAVG: 49059500 -0.2676 -34.4276 -36.6022 -34.4276 36.3712 -2.16924 -36.6022 -2.16924 7.61874 GPRESSAVG: 49059500 1.16473 -33.4683 -37.3706 -32.6837 35.8699 -0.647726 -38.1932 -2.49217 7.37226 TIMING: 49059500 CPU: 68629.1, 0.00837179/step Wall: 68629.1, 0.00837179/step, 2.18713 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49059500 1919.7694 10215.7746 6896.5096 84.2937 -67621.2467 -783.6936 0.0000 0.0000 21937.7691 -27350.8239 310.0137 -49288.5930 -27187.2078 310.4162 -216.1484 -202.0766 310828.6925 14.5741 14.8023 LDB: ============= START OF LOAD BALANCING ============== 68631.3 LDB: ============== END OF LOAD BALANCING =============== 68631.3 LDB: =============== DONE WITH MIGRATION ================ 68631.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68631.7 LDB: Largest compute 754 load 0.037714 is 12.7% of average load 0.297109 LDB: Average compute 0.010201 is 3.4% of average load 0.297109 LDB: TIME 68631.7 LOAD: AVG 0.297109 MAX 0.318142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68631.7 LOAD: AVG 0.297109 MAX 0.318142 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68631.7 LOAD: AVG 0.297109 MAX 0.312229 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68631.7 LDB: =============== DONE WITH MIGRATION ================ 68631.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49060000 WRITING COORDINATES TO RESTART FILE AT STEP 49060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49060000 -15.7579 -83.8787 -75.9852 -83.8787 -389.716 -75.3723 -75.9852 -75.3723 -130.742 GPRESSURE: 49060000 54.9251 -53.0834 -4.92043 -123.637 -357.763 -262.442 82.3445 -56.7129 -166.257 PRESSAVG: 49060000 32.907 6.81044 -10.7389 6.81044 -99.3225 -85.9839 -10.7389 -85.9839 -11.1531 GPRESSAVG: 49060000 35.4526 6.16873 -12.2351 4.08278 -100.605 -86.0906 -11.4509 -83.9314 -11.7607 TIMING: 49060000 CPU: 68633.3, 0.00843113/step Wall: 68633.3, 0.00843113/step, 2.20146 hours remaining, 3852.460938 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: 49060000 1895.8081 10228.0057 6827.0885 76.2432 -67733.4236 -660.5382 0.0000 0.0000 21899.7912 -27467.0252 309.4770 -49366.8164 -27289.9056 309.6096 -178.7389 -156.3650 311115.4173 -25.8562 -25.6376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49060000 PRESSURE: 49060500 -249.378 -106.878 370.884 -106.878 -211.701 -147.115 370.884 -147.115 132.823 GPRESSURE: 49060500 -214.965 -112.561 561.453 -57.3703 -174.41 -51.6065 366.048 -2.74744 57.7947 PRESSAVG: 49060500 -52.1219 22.2826 0.317172 22.2826 -43.6062 -13.055 0.317172 -13.055 -32.7993 GPRESSAVG: 49060500 -55.4592 24.1923 -2.02351 22.3326 -41.2013 -14.3426 0.781568 -9.68858 -32.6078 TIMING: 49060500 CPU: 68637.5, 0.00840004/step Wall: 68637.5, 0.00840004/step, 2.19218 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49060500 1920.7996 10309.1928 6845.7315 85.5982 -67990.5725 -461.6974 0.0000 0.0000 21911.2479 -27379.6998 309.6389 -49290.9477 -27213.0164 309.1953 -109.4186 -110.5268 312188.6373 -42.8424 -43.0894 PRESSURE: 49061000 -58.7045 -10.0362 -70.0821 -10.0362 -285.119 -158.13 -70.0821 -158.13 -51.0311 GPRESSURE: 49061000 -78.0868 -70.7376 66.9899 16.3897 -282.009 -100.984 -43.5883 -188.375 36.6431 PRESSAVG: 49061000 15.5341 35.5823 -8.85421 35.5823 36.9139 -19.7143 -8.85421 -19.7143 22.355 GPRESSAVG: 49061000 15.7228 36.5744 -7.36667 35.5966 37.6547 -20.6685 -9.599 -21.5772 23.067 TIMING: 49061000 CPU: 68641.7, 0.00841315/step Wall: 68641.7, 0.00841315/step, 2.19443 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49061000 1905.4711 10444.9302 6875.2126 75.0647 -67800.4863 -623.6725 0.0000 0.0000 21963.4105 -27160.0697 310.3760 -49123.4802 -26992.0610 310.5315 -131.6183 -107.8175 310743.6623 24.9344 25.4815 LDB: ============= START OF LOAD BALANCING ============== 68644.8 LDB: ============== END OF LOAD BALANCING =============== 68644.8 LDB: =============== DONE WITH MIGRATION ================ 68644.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68645.1 LDB: Largest compute 127 load 0.037877 is 12.8% of average load 0.295693 LDB: Average compute 0.010160 is 3.4% of average load 0.295693 LDB: TIME 68645.1 LOAD: AVG 0.295693 MAX 0.318126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68645.1 LOAD: AVG 0.295693 MAX 0.318126 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68645.1 LOAD: AVG 0.295693 MAX 0.311878 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68645.1 LDB: =============== DONE WITH MIGRATION ================ 68645.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49061500 -496.612 138.274 243 138.274 11.9726 143.187 243 143.187 74.2368 GPRESSURE: 49061500 -581.03 157.052 69.548 93.9042 91.4917 26.2861 264.237 144.77 75.6434 PRESSAVG: 49061500 16.5725 16.4681 44.7791 16.4681 -19.3393 -45.3082 44.7791 -45.3082 -21.4748 GPRESSAVG: 49061500 16.5577 17.2273 45.276 19.0797 -19.8819 -44.054 44.5433 -44.2942 -23.4999 TIMING: 49061500 CPU: 68645.9, 0.0084357/step Wall: 68645.9, 0.0084357/step, 2.19914 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49061500 1886.6459 10316.8958 6870.0128 78.1923 -67647.0343 -676.6117 0.0000 0.0000 22090.2316 -27081.6677 312.1682 -49171.8992 -26904.4880 310.8613 -136.8009 -137.9651 311258.5538 -8.0806 -8.9414 PRESSURE: 49062000 308.535 152.267 -105.341 152.267 254.905 -201.221 -105.341 -201.221 410.073 GPRESSURE: 49062000 402.074 301.627 -65.0346 65.487 217.03 -207.838 -3.48833 -179.742 422.48 PRESSAVG: 49062000 -23.8649 33.893 6.20622 33.893 -11.1351 -43.9072 6.20622 -43.9072 8.54745 GPRESSAVG: 49062000 -23.1579 32.9014 9.80409 35.2207 -10.3169 -44.7495 5.35361 -42.4986 6.80721 TIMING: 49062000 CPU: 68650.2, 0.00842518/step Wall: 68650.2, 0.00842518/step, 2.19523 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49062000 1892.4634 10340.3989 6810.3258 75.2897 -67583.6098 -676.1620 0.0000 0.0000 22016.0872 -27125.2068 311.1204 -49141.2940 -26952.1478 311.3552 324.5044 347.1948 310312.7515 -8.8175 -8.8892 PRESSURE: 49062500 442.743 -348.71 326.902 -348.71 408.762 -91.9789 326.902 -91.9789 -246.059 GPRESSURE: 49062500 516.17 -201.27 255.957 -187.07 291.538 -66.9057 300.335 117.209 -118.559 PRESSAVG: 49062500 51.0477 45.289 -44.5452 45.289 -16.8585 -32.6382 -44.5452 -32.6382 35.5146 GPRESSAVG: 49062500 49.7999 46.161 -45.0305 42.7937 -16.951 -33.1995 -47.7264 -31.6945 34.829 TIMING: 49062500 CPU: 68654.4, 0.0084501/step Wall: 68654.4, 0.0084501/step, 2.20055 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49062500 1822.1866 10462.1770 6907.2147 77.5459 -67627.3719 -610.1785 0.0000 0.0000 22149.7053 -26818.7209 313.0087 -48968.4262 -26649.0958 311.6985 201.8152 229.7162 310219.1351 23.2346 22.5593 LDB: ============= START OF LOAD BALANCING ============== 68658.3 LDB: ============== END OF LOAD BALANCING =============== 68658.3 LDB: =============== DONE WITH MIGRATION ================ 68658.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68658.6 LDB: Largest compute 1910 load 0.039288 is 13.2% of average load 0.297582 LDB: Average compute 0.010233 is 3.4% of average load 0.297582 LDB: TIME 68658.6 LOAD: AVG 0.297582 MAX 0.320903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68658.6 LOAD: AVG 0.297582 MAX 0.320903 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68658.6 LOAD: AVG 0.297582 MAX 0.313871 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68658.6 LDB: =============== DONE WITH MIGRATION ================ 68658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49063000 282.447 -85.7442 118.613 -85.7442 -51.6402 -227.676 118.613 -227.676 73.4207 GPRESSURE: 49063000 292.895 18.9694 -179.027 -10.1682 -62.1196 -293.541 270.417 -355.75 90.25 PRESSAVG: 49063000 -17.5112 74.8067 22.4724 74.8067 -14.5649 -48.2539 22.4724 -48.2539 12.4906 GPRESSAVG: 49063000 -16.8345 75.188 19.8626 74.4883 -14.3183 -51.3261 22.2461 -47.2311 11.628 TIMING: 49063000 CPU: 68658.6, 0.00838952/step Wall: 68658.6, 0.00838952/step, 2.18361 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49063000 1897.2708 10532.9733 6898.5415 74.7130 -67747.2908 -579.7282 0.0000 0.0000 22035.2579 -26888.2625 311.3914 -48923.5204 -26717.6643 312.8738 101.4092 107.0083 310154.8830 -6.5285 -6.5083 PRESSURE: 49063500 -59.0588 82.8038 -48.0565 82.8038 -25.7334 -363.698 -48.0565 -363.698 -266.369 GPRESSURE: 49063500 136.488 107.064 72.3556 194.688 -145.245 -257.053 -16.1596 -294.514 -276.686 PRESSAVG: 49063500 23.0962 24.4892 21.162 24.4892 -29.1509 -106.402 21.162 -106.402 -2.0384 GPRESSAVG: 49063500 23.8002 25.7887 21.5239 22.9995 -28.328 -104.402 20.6205 -107.316 -0.933129 TIMING: 49063500 CPU: 68662.8, 0.00836654/step Wall: 68662.8, 0.00836654/step, 2.17646 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49063500 1874.7970 10351.8133 6840.8260 84.7303 -68055.8241 -586.6086 0.0000 0.0000 22204.3222 -27285.9439 313.7805 -49490.2660 -27112.6302 312.0783 -117.0538 -95.1476 310442.6169 -2.6977 -1.8203 PRESSURE: 49064000 488.925 -151.658 277.045 -151.658 326.995 -204.161 277.045 -204.161 397.541 GPRESSURE: 49064000 470.102 -48.9709 320.129 -173.246 347.78 -153.149 121.271 -235.645 495.763 PRESSAVG: 49064000 -0.206294 11.7709 0.335401 11.7709 -32.7997 13.9385 0.335401 13.9385 -8.97043 GPRESSAVG: 49064000 -2.0519 10.6853 -0.525835 14.0086 -33.9058 15.5654 -0.48054 14.5293 -8.02385 TIMING: 49064000 CPU: 68666.9, 0.0083854/step Wall: 68666.9, 0.0083854/step, 2.1802 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49064000 1865.9742 10300.8815 6801.2918 86.3413 -67742.1096 -569.1764 0.0000 0.0000 21800.1193 -27456.6780 308.0685 -49256.7973 -27288.0253 309.8158 404.4869 437.8819 309030.5357 -13.9922 -14.6605 LDB: ============= START OF LOAD BALANCING ============== 68671.7 LDB: ============== END OF LOAD BALANCING =============== 68671.7 LDB: =============== DONE WITH MIGRATION ================ 68671.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68672 LDB: Largest compute 143 load 0.039080 is 13.2% of average load 0.296637 LDB: Average compute 0.010219 is 3.4% of average load 0.296637 LDB: TIME 68672 LOAD: AVG 0.296637 MAX 0.321226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68672 LOAD: AVG 0.296637 MAX 0.321226 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68672 LOAD: AVG 0.296637 MAX 0.312128 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68672 LDB: =============== DONE WITH MIGRATION ================ 68672 Info: useSync: 1 useProxySync: 0 PRESSURE: 49064500 -18.962 -21.756 220.466 -21.756 384.401 -107.747 220.466 -107.747 -134.968 GPRESSURE: 49064500 -55.3723 -78.4165 278.647 -41.2586 482.419 122.854 279.621 -101.32 -132.504 PRESSAVG: 49064500 8.41579 70.1514 33.3104 70.1514 32.7681 -67.6734 33.3104 -67.6734 -20.3633 GPRESSAVG: 49064500 8.38902 69.334 32.5988 71.6548 31.315 -68.6311 35.5038 -66.4661 -18.8143 TIMING: 49064500 CPU: 68671.1, 0.00840066/step Wall: 68671.1, 0.00840066/step, 2.183 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49064500 1785.9286 10350.1403 6802.5577 77.7768 -67651.8613 -708.4396 0.0000 0.0000 21921.3299 -27422.5676 309.7814 -49343.8975 -27246.1056 309.4833 76.8234 98.1810 310565.0954 6.9402 6.9632 WRITING COORDINATES TO DCD FILE AT STEP 49065000 WRITING COORDINATES TO RESTART FILE AT STEP 49065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49065000 -278.209 -2.64278 122.308 -2.64278 -190.624 86.077 122.308 86.077 -485.091 GPRESSURE: 49065000 -182.05 38.1361 85.7034 159.721 -187.846 86.5112 148.08 229.876 -478.811 PRESSAVG: 49065000 7.50306 -15.4248 34.4194 -15.4248 1.7392 17.981 34.4194 17.981 -10.0246 GPRESSAVG: 49065000 6.21066 -14.4659 34.6972 -15.9883 1.5348 18.4179 34.0862 15.9783 -10.7235 TIMING: 49065000 CPU: 68675.3, 0.00838104/step Wall: 68675.3, 0.00838104/step, 2.17674 hours remaining, 3852.460938 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: 49065000 1905.1875 10385.5366 6865.2269 79.8746 -67644.3677 -783.7172 0.0000 0.0000 21736.2077 -27456.0516 307.1653 -49192.2593 -27290.0452 309.7569 -317.9749 -282.9024 311033.4505 -0.2608 -0.9927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49065000 PRESSURE: 49065500 81.4364 104.472 -585.232 104.472 -69.1199 9.34298 -585.232 9.34298 -252.501 GPRESSURE: 49065500 73.1771 -10.3404 -645.236 161.06 -52.8636 39.641 -402.711 38.4146 -266.817 PRESSAVG: 49065500 69.5879 4.08215 -32.1603 4.08215 -9.59582 -38.8875 -32.1603 -38.8875 -23.0829 GPRESSAVG: 49065500 67.6051 4.80058 -34.05 4.30044 -10.6222 -39.6264 -30.6229 -35.125 -19.7307 TIMING: 49065500 CPU: 68679.5, 0.00836094/step Wall: 68679.5, 0.00836094/step, 2.17036 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49065500 1863.1550 10262.0035 6887.3019 84.4396 -67982.0689 -576.7802 0.0000 0.0000 21927.1687 -27534.7804 309.8639 -49461.9491 -27367.8422 308.6047 -80.0613 -82.1678 310450.7194 12.3031 12.4174 LDB: ============= START OF LOAD BALANCING ============== 68685.1 LDB: ============== END OF LOAD BALANCING =============== 68685.1 LDB: =============== DONE WITH MIGRATION ================ 68685.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68685.4 LDB: Largest compute 143 load 0.039738 is 13.4% of average load 0.297210 LDB: Average compute 0.010216 is 3.4% of average load 0.297210 LDB: TIME 68685.4 LOAD: AVG 0.29721 MAX 0.324634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68685.4 LOAD: AVG 0.29721 MAX 0.324634 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68685.4 LOAD: AVG 0.29721 MAX 0.312712 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68685.4 LDB: =============== DONE WITH MIGRATION ================ 68685.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49066000 49.6694 -575.745 -226.113 -575.745 863.647 -9.29867 -226.113 -9.29867 -302.835 GPRESSURE: 49066000 174.464 -512.909 -344.328 -341.417 710.199 -110.158 -251.364 -45.8053 -282.296 PRESSAVG: 49066000 -17.2284 -38.8795 -9.78877 -38.8795 42.0382 13.2663 -9.78877 13.2663 17.9031 GPRESSAVG: 49066000 -18.2551 -39.2335 -8.35661 -40.0436 43.567 12.9085 -9.27074 13.034 17.2004 TIMING: 49066000 CPU: 68683.7, 0.00837215/step Wall: 68683.7, 0.00837215/step, 2.17211 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49066000 1881.8112 10277.1256 6852.7180 82.8141 -67962.1683 -566.8250 0.0000 0.0000 21908.9459 -27525.5785 309.6064 -49434.5244 -27348.2631 308.4712 203.4939 200.7891 310612.7933 14.2376 14.1708 PRESSURE: 49066500 549.758 330.076 -360.679 330.076 -306.788 353.437 -360.679 353.437 -181.61 GPRESSURE: 49066500 465.821 515.792 -569.617 278.922 -53.6795 196.97 -106.348 171.403 -199.616 PRESSAVG: 49066500 -2.37339 -1.21845 -27.4624 -1.21845 -3.07522 -10.7447 -27.4624 -10.7447 16.3383 GPRESSAVG: 49066500 -0.766781 -2.59642 -27.2554 -0.725899 -4.14017 -11.4635 -25.0922 -11.1173 16.6439 TIMING: 49066500 CPU: 68687.9, 0.00832955/step Wall: 68687.9, 0.00832955/step, 2.1599 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49066500 1805.0252 10268.4812 6886.5192 80.7017 -67715.5708 -603.7839 0.0000 0.0000 21902.4285 -27376.1989 309.5143 -49278.6274 -27204.2994 308.9965 20.4533 70.8415 309694.7831 3.6299 3.9123 PRESSURE: 49067000 -55.0174 115.228 -285.109 115.228 720.957 161.737 -285.109 161.737 -311.443 GPRESSURE: 49067000 173.913 4.32461 -238.838 88.2158 508.405 269.847 -91.0227 146.553 -261.673 PRESSAVG: 49067000 30.1373 52.4657 -36.941 52.4657 -41.4074 16.5841 -36.941 16.5841 -12.2749 GPRESSAVG: 49067000 27.6615 52.9889 -36.5856 55.0476 -42.2071 16.7652 -39.2637 14.8749 -12.3816 TIMING: 49067000 CPU: 68692, 0.00835417/step Wall: 68692, 0.00835417/step, 2.16512 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49067000 1874.3150 10405.1930 6890.8716 80.8621 -67812.2659 -696.0107 0.0000 0.0000 22026.8804 -27230.1545 311.2730 -49257.0349 -27051.2749 310.3083 118.1655 140.2153 310002.0265 -7.8484 -8.9757 PRESSURE: 49067500 -195.455 69.766 84.4769 69.766 234.16 70.7029 84.4769 70.7029 -141.003 GPRESSURE: 49067500 28.1943 -40.2921 22.8939 -117.513 50.988 21.0058 110.341 -175.049 -173.156 PRESSAVG: 49067500 -4.78616 16.5229 -53.8734 16.5229 10.0531 27.934 -53.8734 27.934 -25.3157 GPRESSAVG: 49067500 -5.72183 17.5611 -51.8185 15.1419 9.07877 27.6079 -53.8178 26.7689 -25.8527 TIMING: 49067500 CPU: 68696.2, 0.00833969/step Wall: 68696.2, 0.00833969/step, 2.16021 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49067500 1896.4327 10558.2473 6863.4897 72.8330 -67608.0818 -861.3999 0.0000 0.0000 21911.3563 -27167.1227 309.6404 -49078.4790 -26992.5853 311.4870 -34.0991 -31.3245 309963.9673 -6.6829 -7.4986 LDB: ============= START OF LOAD BALANCING ============== 68698.4 LDB: ============== END OF LOAD BALANCING =============== 68698.4 LDB: =============== DONE WITH MIGRATION ================ 68698.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68698.8 LDB: Largest compute 754 load 0.039263 is 13.1% of average load 0.300473 LDB: Average compute 0.010260 is 3.4% of average load 0.300473 LDB: TIME 68698.8 LOAD: AVG 0.300473 MAX 0.325491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68698.8 LOAD: AVG 0.300473 MAX 0.325491 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68698.8 LOAD: AVG 0.300473 MAX 0.31664 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68698.8 LDB: =============== DONE WITH MIGRATION ================ 68698.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49068000 207.385 228.414 -142.555 228.414 -60.9325 -13.1047 -142.555 -13.1047 271.799 GPRESSURE: 49068000 369.444 420.409 -226.861 416.138 -114.987 86.6787 -52.0402 -137.052 192.138 PRESSAVG: 49068000 28.9608 54.67 0.332024 54.67 -28.8029 -8.60524 0.332024 -8.60524 10.7625 GPRESSAVG: 49068000 28.8407 56.2897 -1.59943 54.0821 -28.7015 -9.01404 -0.264342 -10.8475 11.193 TIMING: 49068000 CPU: 68700.4, 0.00837053/step Wall: 68700.4, 0.00837053/step, 2.16704 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49068000 1867.6508 10345.5117 6906.7311 82.9140 -67802.0989 -554.7703 0.0000 0.0000 21996.2298 -27157.8317 310.8398 -49154.0615 -26975.3065 311.1608 139.4170 148.8650 311218.8225 3.6401 3.7774 PRESSURE: 49068500 722.574 192.289 120.877 192.289 -474.087 -185.963 120.877 -185.963 -163.081 GPRESSURE: 49068500 557.461 444.448 79.4225 -30.3577 -337.462 132.211 240.878 -108.499 -65.9785 PRESSAVG: 49068500 95.122 -2.58272 -41.3894 -2.58272 -100.398 -47.682 -41.3894 -47.682 -13.8421 GPRESSAVG: 49068500 93.2483 -1.93708 -41.7 -2.93013 -100.09 -46.5241 -40.2897 -45.6285 -15.376 TIMING: 49068500 CPU: 68704.6, 0.00835835/step Wall: 68704.6, 0.00835835/step, 2.16272 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49068500 1827.3352 10251.0674 6928.3632 83.5439 -67829.0989 -517.0611 0.0000 0.0000 21879.4066 -27376.4438 309.1889 -49255.8504 -27211.3264 310.4828 28.4686 51.3403 310972.2165 -6.3726 -7.4058 PRESSURE: 49069000 -260.542 -131.596 63.6121 -131.596 90.4834 -41.2075 63.6121 -41.2075 -402.301 GPRESSURE: 49069000 -177.289 -118.828 28.2347 -305.905 23.7533 -69.9617 -22.084 -59.7823 -332.237 PRESSAVG: 49069000 3.44787 24.7276 -80.2693 24.7276 -16.1637 -53.0129 -80.2693 -53.0129 -22.1382 GPRESSAVG: 49069000 4.31196 24.6372 -78.7348 25.1707 -16.0731 -53.161 -82.7489 -51.1955 -21.3813 TIMING: 49069000 CPU: 68708.8, 0.00835488/step Wall: 68708.8, 0.00835488/step, 2.16066 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49069000 1801.1330 10269.7374 6852.1687 108.3956 -67897.1699 -660.4030 0.0000 0.0000 22031.0205 -27495.1177 311.3315 -49526.1382 -27310.9713 308.9909 -190.7865 -161.9244 309851.0480 -11.6180 -11.0475 LDB: ============= START OF LOAD BALANCING ============== 68711.8 LDB: ============== END OF LOAD BALANCING =============== 68711.8 LDB: =============== DONE WITH MIGRATION ================ 68711.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68712.2 LDB: Largest compute 754 load 0.037906 is 12.7% of average load 0.298090 LDB: Average compute 0.010251 is 3.4% of average load 0.298090 LDB: TIME 68712.2 LOAD: AVG 0.29809 MAX 0.325808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68712.2 LOAD: AVG 0.29809 MAX 0.325808 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68712.2 LOAD: AVG 0.29809 MAX 0.31429 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68712.2 LDB: =============== DONE WITH MIGRATION ================ 68712.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49069500 -493.296 -258.31 127.71 -258.31 -103.542 -206.092 127.71 -206.092 48.16 GPRESSURE: 49069500 -427.16 -143.984 47.667 -244.253 -64.7544 -153.215 148.617 -190.948 -30.1903 PRESSAVG: 49069500 -6.79957 44.3786 -15.0887 44.3786 15.7731 7.53205 -15.0887 7.53205 4.1924 GPRESSAVG: 49069500 -7.15786 45.929 -16.2776 42.1498 12.8501 8.28253 -13.9196 8.37048 4.75616 TIMING: 49069500 CPU: 68713, 0.00840443/step Wall: 68713, 0.00840443/step, 2.17231 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49069500 1865.3385 10321.9540 6787.1409 100.7193 -67823.0987 -619.6978 0.0000 0.0000 22029.5507 -27338.0932 311.3107 -49367.6439 -27166.2305 310.0670 -182.8929 -174.0349 310740.0372 4.3886 3.4828 PRESSURE: 49070000 423.133 -126.324 104.232 -126.324 -258.734 -238.681 104.232 -238.681 -612.086 GPRESSURE: 49070000 298.162 -26.9322 12.5874 65.8558 -195.372 -388.361 186.216 -180.877 -434.689 PRESSAVG: 49070000 29.3529 32.105 54.4849 32.105 1.01811 28.529 54.4849 28.529 16.5389 GPRESSAVG: 49070000 28.2879 30.1264 55.1126 33.2915 1.86287 30.7471 53.5525 27.6368 17.3287 TIMING: 49070000 CPU: 68717.2, 0.0084192/step Wall: 68717.2, 0.0084192/step, 2.17496 hours remaining, 3852.460938 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: 49070000 1882.4391 10211.3763 6832.9917 89.1128 -68055.6281 -465.7017 0.0000 0.0000 21994.8293 -27510.5805 310.8200 -49505.4098 -27330.4932 309.7639 -149.2288 -110.6330 310011.0849 15.6366 15.8265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49070000 WRITING COORDINATES TO DCD FILE AT STEP 49070000 WRITING COORDINATES TO RESTART FILE AT STEP 49070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49070500 347.21 -329.257 -219.137 -329.257 -267.933 296.37 -219.137 296.37 -217.881 GPRESSURE: 49070500 165.482 -255.325 -347.068 -359.518 -210.516 487.769 55.9299 106.948 -42.5984 PRESSAVG: 49070500 13.5261 -31.1726 -37.7163 -31.1726 0.190263 -31.3451 -37.7163 -31.3451 12.9874 GPRESSAVG: 49070500 14.3049 -30.2666 -37.7255 -31.7606 2.15578 -31.2403 -36.798 -33.4457 15.5406 TIMING: 49070500 CPU: 68721.4, 0.00844985/step Wall: 68721.4, 0.00844985/step, 2.1817 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49070500 1865.6804 10327.3806 6855.8167 77.7874 -67693.6807 -739.1854 0.0000 0.0000 21888.5427 -27417.6583 309.3180 -49306.2010 -27245.2324 309.3536 -46.2011 -29.2109 311268.9722 8.9013 10.6671 LDB: ============= START OF LOAD BALANCING ============== 68725.3 LDB: ============== END OF LOAD BALANCING =============== 68725.3 LDB: =============== DONE WITH MIGRATION ================ 68725.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68725.7 LDB: Largest compute 2936 load 0.041499 is 13.9% of average load 0.298062 LDB: Average compute 0.010232 is 3.4% of average load 0.298062 LDB: TIME 68725.7 LOAD: AVG 0.298062 MAX 0.321898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68725.7 LOAD: AVG 0.298062 MAX 0.321898 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68725.7 LOAD: AVG 0.298062 MAX 0.313733 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68725.7 LDB: =============== DONE WITH MIGRATION ================ 68725.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49071000 -320.407 91.214 -15.5124 91.214 -399.909 -227.187 -15.5124 -227.187 -206.102 GPRESSURE: 49071000 -264.954 88.6517 -121.725 223.128 -300.325 -46.487 -68.6183 -300.272 -268.552 PRESSAVG: 49071000 -8.39768 -20.5313 -46.387 -20.5313 31.482 21.25 -46.387 21.25 23.7161 GPRESSAVG: 49071000 -8.52074 -23.2064 -44.7992 -20.2643 33.0783 19.2821 -46.3382 21.263 21.5199 TIMING: 49071000 CPU: 68725.6, 0.0084496/step Wall: 68725.6, 0.0084496/step, 2.18047 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49071000 1806.4600 10299.3761 6835.3937 79.6621 -67696.5125 -764.1260 0.0000 0.0000 21967.4386 -27472.3080 310.4330 -49439.7466 -27300.0398 309.3385 -308.8061 -277.9438 309131.1795 15.6001 15.3592 PRESSURE: 49071500 504.776 192.8 -357.42 192.8 324.668 -80.8337 -357.42 -80.8337 517.697 GPRESSURE: 49071500 579.028 250.308 -145.959 82.9154 418.566 -3.26363 -95.93 -198.19 394.531 PRESSAVG: 49071500 37.6816 -28.9222 17.1095 -28.9222 0.370538 2.24268 17.1095 2.24268 -16.6739 GPRESSAVG: 49071500 37.5084 -28.0662 17.4669 -27.7595 -2.37303 0.751604 16.758 4.61468 -16.1197 TIMING: 49071500 CPU: 68729.8, 0.0084305/step Wall: 68729.8, 0.0084305/step, 2.17437 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49071500 1811.2308 10443.4345 6810.0924 79.8538 -67961.0317 -398.3607 0.0000 0.0000 21956.5438 -27258.2371 310.2790 -49214.7809 -27084.9900 310.4320 449.0473 464.0416 311088.6225 7.1261 6.3386 PRESSURE: 49072000 274.354 134.822 -210.577 134.822 -89.8237 168.782 -210.577 168.782 -38.3268 GPRESSURE: 49072000 265.93 -120.27 -131.628 104.136 -18.3173 209.709 -175.153 -6.2562 -50.4458 PRESSAVG: 49072000 -67.77 38.5526 -17.852 38.5526 70.0339 35.2616 -17.852 35.2616 8.86353 GPRESSAVG: 49072000 -68.578 37.4553 -19.8749 38.3935 70.276 34.9527 -18.5387 33.8875 8.00044 TIMING: 49072000 CPU: 68734, 0.00842838/step Wall: 68734, 0.00842838/step, 2.17265 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49072000 1885.3604 10413.6735 6871.5107 86.8794 -67908.0449 -502.6997 0.0000 0.0000 21998.5604 -27154.7602 310.8728 -49153.3206 -26982.6177 312.0631 48.7347 65.7222 310762.8625 3.7091 3.2328 LDB: ============= START OF LOAD BALANCING ============== 68738.8 LDB: ============== END OF LOAD BALANCING =============== 68738.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68738.8 LDB: ============= START OF LOAD BALANCING ============== 68739.2 LDB: Largest compute 754 load 0.038746 is 13.0% of average load 0.297292 LDB: Average compute 0.010225 is 3.4% of average load 0.297292 LDB: TIME 68739.2 LOAD: AVG 0.297292 MAX 0.322984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68739.2 LOAD: AVG 0.297292 MAX 0.322984 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68739.2 LOAD: AVG 0.297292 MAX 0.313529 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68739.2 LDB: =============== DONE WITH MIGRATION ================ 68739.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49072500 204.788 479.876 -369.979 479.876 267.106 -51.1327 -369.979 -51.1327 -287.841 GPRESSURE: 49072500 272.447 271.801 -276.082 223.379 181.38 94.2949 -411.853 -84.4132 -188.305 PRESSAVG: 49072500 -28.4843 52.0206 -44.8084 52.0206 43.2433 -51.474 -44.8084 -51.474 -3.74997 GPRESSAVG: 49072500 -27.3439 52.8578 -44.2734 49.6116 42.5632 -51.8388 -43.543 -52.0056 -3.28337 TIMING: 49072500 CPU: 68738.3, 0.00845134/step Wall: 68738.3, 0.00845134/step, 2.17739 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49072500 1893.0675 10494.6979 6915.8738 85.8582 -67902.2613 -573.2898 0.0000 0.0000 21928.8584 -27157.1954 309.8878 -49086.0538 -26992.3218 311.3664 61.3513 88.5074 310069.6217 3.6697 3.9786 PRESSURE: 49073000 80.9442 50.6794 205.555 50.6794 528.073 -140.922 205.555 -140.922 471.794 GPRESSURE: 49073000 533.036 32.1096 179.2 109.019 196.436 115.394 58.1845 -224.416 327.148 PRESSAVG: 49073000 47.7805 -37.3393 13.2786 -37.3393 -10.5155 16.4725 13.2786 16.4725 -18.6097 GPRESSAVG: 49073000 47.265 -34.8995 12.1272 -34.9748 -10.8015 17.4834 12.8118 16.2278 -16.6168 TIMING: 49073000 CPU: 68742.4, 0.00835175/step Wall: 68742.4, 0.00835175/step, 2.15058 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49073000 1786.5814 10309.3122 6841.2931 82.8776 -67844.4275 -426.0841 0.0000 0.0000 22168.1651 -27082.2823 313.2695 -49250.4474 -26914.6431 310.7659 360.2705 352.2064 311489.0648 6.2184 6.6156 PRESSURE: 49073500 589.143 148.267 -20.8786 148.267 84.5764 -126.162 -20.8786 -126.162 387.522 GPRESSURE: 49073500 450.967 173.942 6.84479 132.059 196.837 -82.5756 -154.781 -131.886 402.442 PRESSAVG: 49073500 32.8657 -22.5277 49.5339 -22.5277 -47.1396 -10.3147 49.5339 -10.3147 0.266538 GPRESSAVG: 49073500 31.2245 -21.9533 49.1619 -24.3771 -44.7951 -10.2356 49.9108 -9.3007 0.708585 TIMING: 49073500 CPU: 68746.6, 0.00834427/step Wall: 68746.6, 0.00834427/step, 2.14749 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49073500 1880.2095 10445.7835 6920.4268 86.7320 -67766.1280 -417.3284 0.0000 0.0000 21952.1984 -26898.1061 310.2176 -48850.3045 -26733.0465 312.0733 353.7471 350.0823 312734.5641 -4.6691 -4.2873 LDB: ============= START OF LOAD BALANCING ============== 68752.2 LDB: ============== END OF LOAD BALANCING =============== 68752.2 LDB: =============== DONE WITH MIGRATION ================ 68752.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68752.6 LDB: Largest compute 3186 load 0.039047 is 13.2% of average load 0.296015 LDB: Average compute 0.010171 is 3.4% of average load 0.296015 LDB: TIME 68752.6 LOAD: AVG 0.296015 MAX 0.325683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68752.6 LOAD: AVG 0.296015 MAX 0.325683 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68752.6 LOAD: AVG 0.296015 MAX 0.312121 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68752.6 LDB: =============== DONE WITH MIGRATION ================ 68752.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49074000 679.306 180.47 -445.128 180.47 369.151 -163.126 -445.128 -163.126 269.219 GPRESSURE: 49074000 581.31 65.1768 -536.018 242.815 550.251 -105.215 -327.347 -217.609 281.092 PRESSAVG: 49074000 151.488 27.6786 -33.6751 27.6786 -75.1161 -27.0137 -33.6751 -27.0137 -4.71371 GPRESSAVG: 49074000 151.788 25.4569 -33.8118 27.3671 -74.9355 -27.433 -34.1246 -28.1921 -7.03179 TIMING: 49074000 CPU: 68750.8, 0.00842504/step Wall: 68750.8, 0.00842504/step, 2.16711 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49074000 1854.6583 10384.9620 6853.3268 81.7902 -67627.5930 -595.0203 0.0000 0.0000 22139.2097 -26908.6664 312.8604 -49047.8761 -26738.8003 311.4680 439.2254 470.8842 312738.0005 23.8861 23.2736 PRESSURE: 49074500 -445.998 -179.248 -74.0815 -179.248 77.2709 -87.5825 -74.0815 -87.5825 -202.671 GPRESSURE: 49074500 -434.1 -104.922 21.7845 -263.464 23.9347 -143.389 13.0922 88.3868 -126.28 PRESSAVG: 49074500 72.1474 -12.9412 -31.6736 -12.9412 -34.5944 16.367 -31.6736 16.367 6.14318 GPRESSAVG: 49074500 70.8634 -12.0467 -32.1815 -12.2672 -34.3026 15.7057 -31.1864 19.637 6.34727 TIMING: 49074500 CPU: 68755, 0.00834422/step Wall: 68755, 0.00834422/step, 2.14516 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49074500 1846.0034 10253.3045 6858.9684 78.1181 -67511.7456 -714.2544 0.0000 0.0000 21927.4877 -27262.1179 309.8684 -49189.6056 -27091.7406 311.0281 -190.4658 -178.8153 313447.9836 14.5654 14.3027 WRITING COORDINATES TO DCD FILE AT STEP 49075000 WRITING COORDINATES TO RESTART FILE AT STEP 49075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49075000 -6.55883 209.547 55.7101 209.547 93.8597 -84.2295 55.7101 -84.2295 756.222 GPRESSURE: 49075000 26.0607 -17.7491 2.56157 232.787 215.735 -194.951 5.01696 -147.185 630.37 PRESSAVG: 49075000 73.0937 6.08012 -14.95 6.08012 -61.0371 -49.8004 -14.95 -49.8004 12.8785 GPRESSAVG: 49075000 74.9471 6.43831 -13.8732 6.09819 -60.6031 -48.6141 -11.8103 -51.9389 12.465 TIMING: 49075000 CPU: 68759.2, 0.00834721/step Wall: 68759.2, 0.00834721/step, 2.14477 hours remaining, 3852.460938 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: 49075000 1849.8890 10249.7957 6832.8427 85.4160 -67696.0828 -572.6524 0.0000 0.0000 22069.5570 -27181.2348 311.8761 -49250.7918 -27000.4081 309.4410 281.1744 290.7219 312647.0189 8.3117 8.9364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49075000 PRESSURE: 49075500 148.957 237.349 190.472 237.349 -178.913 41.5043 190.472 41.5043 466.587 GPRESSURE: 49075500 35.8733 244.582 118.428 -22.3318 -118.828 -171.214 -158.76 -150.12 519.017 PRESSAVG: 49075500 23.2986 66.1395 -25.894 66.1395 -41.7859 -92.1278 -25.894 -92.1278 12.5635 GPRESSAVG: 49075500 23.61 64.8602 -24.1224 65.3526 -43.3715 -94.0941 -29.5801 -91.6341 13.9929 TIMING: 49075500 CPU: 68763.4, 0.00834275/step Wall: 68763.4, 0.00834275/step, 2.14246 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49075500 1849.1949 10251.0582 6805.3218 80.9156 -67700.0643 -560.9892 0.0000 0.0000 21988.7077 -27285.8553 310.7335 -49274.5629 -27118.9062 309.4783 145.5437 145.3543 312920.3697 -1.9746 -1.9229 LDB: ============= START OF LOAD BALANCING ============== 68765.6 LDB: ============== END OF LOAD BALANCING =============== 68765.6 LDB: =============== DONE WITH MIGRATION ================ 68765.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68765.9 LDB: Largest compute 2936 load 0.038774 is 13.1% of average load 0.295809 LDB: Average compute 0.010151 is 3.4% of average load 0.295809 LDB: TIME 68765.9 LOAD: AVG 0.295809 MAX 0.324387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68765.9 LOAD: AVG 0.295809 MAX 0.324387 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68765.9 LOAD: AVG 0.295809 MAX 0.311702 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68765.9 LDB: =============== DONE WITH MIGRATION ================ 68765.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49076000 332.478 36.1041 -101.159 36.1041 -67.8474 5.1463 -101.159 5.1463 107.418 GPRESSURE: 49076000 192.929 -51.8993 -139.991 -46.8202 14.2023 159.242 -84.8551 -307.504 232.17 PRESSAVG: 49076000 46.3663 9.3328 52.3708 9.3328 -24.1534 -49.5698 52.3708 -49.5698 4.60925 GPRESSAVG: 49076000 46.247 7.48839 52.5992 10.9478 -24.346 -47.8579 51.3255 -51.1601 3.60477 TIMING: 49076000 CPU: 68767.5, 0.00833166/step Wall: 68767.5, 0.00833166/step, 2.13846 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49076000 1828.1025 10241.6811 6831.3709 81.9101 -68037.3943 -412.4474 0.0000 0.0000 21920.2607 -27546.5163 309.7663 -49466.7770 -27372.2600 308.8423 124.0160 146.4339 311533.9141 8.9407 8.5019 PRESSURE: 49076500 173.808 90.8099 -318.463 90.8099 671.484 -153.838 -318.463 -153.838 778.756 GPRESSURE: 49076500 283.023 17.538 -327.647 9.32263 755.158 -15.2935 -455.709 -276.303 678.002 PRESSAVG: 49076500 -16.9914 -21.6609 37.5311 -21.6609 -8.65353 -28.6517 37.5311 -28.6517 -21.2989 GPRESSAVG: 49076500 -13.5083 -22.6867 35.978 -22.5918 -9.89627 -30.0392 36.8981 -25.0257 -20.4392 TIMING: 49076500 CPU: 68771.7, 0.00842784/step Wall: 68771.7, 0.00842784/step, 2.16197 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49076500 1847.3593 10246.9338 6872.1419 86.6060 -67900.4315 -500.1631 0.0000 0.0000 22076.4202 -27271.1334 311.9730 -49347.5537 -27093.7435 309.0143 541.3490 572.0611 310876.5672 -15.6480 -14.6146 PRESSURE: 49077000 871.28 -270.783 -127.166 -270.783 508.66 243.415 -127.166 243.415 545.303 GPRESSURE: 49077000 862.595 -439.394 -152.608 -242.012 651.418 342.662 -64.0738 277.255 422.664 PRESSAVG: 49077000 -33.871 44.9136 -39.9916 44.9136 -7.60878 67.3249 -39.9916 67.3249 44.5078 GPRESSAVG: 49077000 -35.4808 45.2329 -39.5017 45.6547 -7.86147 68.3654 -39.1052 64.7984 43.7703 TIMING: 49077000 CPU: 68775.9, 0.00832625/step Wall: 68775.9, 0.00832625/step, 2.13476 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49077000 1843.3632 10426.0959 6845.3017 83.1320 -67778.2245 -556.9590 0.0000 0.0000 22067.7792 -27069.5115 311.8509 -49137.2907 -26902.6264 310.6266 641.7481 645.5589 312361.6247 1.0094 0.1427 LDB: ============= START OF LOAD BALANCING ============== 68779 LDB: ============== END OF LOAD BALANCING =============== 68779 LDB: =============== DONE WITH MIGRATION ================ 68779 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68779.3 LDB: Largest compute 2937 load 0.040069 is 13.5% of average load 0.296683 LDB: Average compute 0.010165 is 3.4% of average load 0.296683 LDB: TIME 68779.3 LOAD: AVG 0.296683 MAX 0.320355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68779.3 LOAD: AVG 0.296683 MAX 0.320355 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68779.3 LOAD: AVG 0.296683 MAX 0.312819 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68779.3 LDB: =============== DONE WITH MIGRATION ================ 68779.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49077500 -280.335 220.899 126.362 220.899 78.3375 -408.024 126.362 -408.024 -1120.06 GPRESSURE: 49077500 -320.1 308.895 83.8948 68.355 61.9552 -483.173 -6.24171 -473.327 -1042 PRESSAVG: 49077500 -52.9619 73.8999 -72.0629 73.8999 9.93143 -18.2672 -72.0629 -18.2672 24.2302 GPRESSAVG: 49077500 -51.8972 72.3908 -72.9319 75.8804 9.73326 -17.9205 -73.4053 -19.1482 23.033 TIMING: 49077500 CPU: 68780.1, 0.008377/step Wall: 68780.1, 0.008377/step, 2.14661 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49077500 1939.6550 10271.2702 6862.0297 78.2617 -67932.2676 -566.5458 0.0000 0.0000 22098.9321 -27248.6648 312.2912 -49347.5969 -27072.9689 311.2856 -440.6850 -433.3805 312004.2104 -6.2668 -6.3770 PRESSURE: 49078000 -792.358 69.3894 15.1959 69.3894 -546.357 -272.292 15.1959 -272.292 -381.74 GPRESSURE: 49078000 -713.387 -92.3512 65.5691 -72.0117 -527.223 -131.451 -168.624 -322.665 -501.157 PRESSAVG: 49078000 -26.6754 67.1956 35.2387 67.1956 26.3168 47.8853 35.2387 47.8853 31.3331 GPRESSAVG: 49078000 -26.9257 64.272 35.3119 67.333 26.7339 47.1631 35.834 48.3802 29.7759 TIMING: 49078000 CPU: 68784.3, 0.0083728/step Wall: 68784.3, 0.0083728/step, 2.14437 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49078000 1920.5282 10397.4879 6845.6530 83.3436 -67967.2822 -646.4346 0.0000 0.0000 21934.9123 -27431.7918 309.9733 -49366.7041 -27257.8916 310.1494 -573.4850 -580.5890 311419.5223 10.3248 9.8614 PRESSURE: 49078500 -354.306 81.286 -200.647 81.286 -81.0162 -128.848 -200.647 -128.848 227.166 GPRESSURE: 49078500 -216.409 97.0556 -226.603 67.6695 -114.825 -55.5429 -382.237 82.2771 163.716 PRESSAVG: 49078500 20.4622 20.8572 -9.19106 20.8572 -13.2996 -37.9995 -9.19106 -37.9995 -26.1338 GPRESSAVG: 49078500 17.1127 21.1719 -9.7322 22.4019 -13.8971 -39.655 -10.0256 -37.5471 -26.1272 TIMING: 49078500 CPU: 68788.5, 0.00846708/step Wall: 68788.5, 0.00846708/step, 2.16734 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49078500 1859.8202 10483.8638 6807.9085 76.0475 -67534.6689 -888.2453 0.0000 0.0000 21919.2050 -27276.0692 309.7514 -49195.2742 -27108.0896 309.4027 -69.3854 -55.8390 311519.6016 -6.3238 -7.6372 LDB: ============= START OF LOAD BALANCING ============== 68792.4 LDB: ============== END OF LOAD BALANCING =============== 68792.4 LDB: =============== DONE WITH MIGRATION ================ 68792.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68792.7 LDB: Largest compute 952 load 0.039670 is 13.3% of average load 0.298226 LDB: Average compute 0.010190 is 3.4% of average load 0.298226 LDB: TIME 68792.8 LOAD: AVG 0.298226 MAX 0.328788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68792.8 LOAD: AVG 0.298226 MAX 0.328788 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68792.8 LOAD: AVG 0.298226 MAX 0.314442 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68792.8 LDB: =============== DONE WITH MIGRATION ================ 68792.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49079000 -501.498 202.404 -39.6646 202.404 -345.517 -128.518 -39.6646 -128.518 397.909 GPRESSURE: 49079000 -366.464 214.963 -42.3731 -43.0203 -384.24 -122.83 -140.533 14.9013 292.278 PRESSAVG: 49079000 -38.121 84.628 -30.8927 84.628 -62.463 -28.9849 -30.8927 -28.9849 5.84473 GPRESSAVG: 49079000 -37.5746 86.2452 -34.1026 82.4193 -63.9725 -29.8699 -28.2411 -31.3596 5.57641 TIMING: 49079000 CPU: 68792.7, 0.00840408/step Wall: 68792.7, 0.00840408/step, 2.15004 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49079000 1861.8363 10426.3950 6841.5767 77.0985 -67529.1664 -778.8156 0.0000 0.0000 21978.1220 -27122.9536 310.5839 -49101.0756 -26955.3381 309.5271 -149.7020 -152.8090 312240.1372 -31.5798 -31.9902 PRESSURE: 49079500 -264.228 -51.8769 112.34 -51.8769 -252.221 -116.803 112.34 -116.803 47.8307 GPRESSURE: 49079500 -155.929 -9.6737 33.9815 -25.8622 -387.641 -182.395 -101.53 -20.8576 98.7022 PRESSAVG: 49079500 -26.1812 74.9581 -15.4682 74.9581 4.13466 8.30563 -15.4682 8.30563 22.0791 GPRESSAVG: 49079500 -26.3478 75.3598 -14.7143 76.825 6.74206 8.49329 -14.7898 7.38302 22.1073 TIMING: 49079500 CPU: 68796.9, 0.00836304/step Wall: 68796.9, 0.00836304/step, 2.13838 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49079500 1820.5435 10425.3420 6844.6557 77.3464 -67672.7461 -670.2444 0.0000 0.0000 21895.9023 -27279.2006 309.4221 -49175.1029 -27103.6982 311.2098 -156.2062 -148.2895 311863.9126 0.0109 0.8339 WRITING COORDINATES TO DCD FILE AT STEP 49080000 WRITING COORDINATES TO RESTART FILE AT STEP 49080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49080000 -452.422 321.105 121.063 321.105 -183.183 -265.987 121.063 -265.987 -12.0643 GPRESSURE: 49080000 -373.181 360.681 180.645 337.662 -248.512 -180.453 178.191 -334.715 27.289 PRESSAVG: 49080000 25.8312 35.3795 -10.0795 35.3795 -2.39389 -32.3218 -10.0795 -32.3218 -14.6276 GPRESSAVG: 49080000 26.0824 38.0802 -9.91649 34.6371 -1.78739 -31.009 -10.6138 -32.9585 -14.7514 TIMING: 49080000 CPU: 68801.1, 0.00841817/step Wall: 68801.1, 0.00841817/step, 2.15131 hours remaining, 3852.460938 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: 49080000 1891.0784 10395.4447 6863.0788 79.7354 -67687.2404 -466.0941 0.0000 0.0000 21794.5152 -27129.4820 307.9893 -48923.9972 -26974.5412 310.7117 -215.8898 -198.1345 312649.7366 2.9366 3.1812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49080000 LDB: ============= START OF LOAD BALANCING ============== 68805.8 LDB: ============== END OF LOAD BALANCING =============== 68805.8 LDB: =============== DONE WITH MIGRATION ================ 68805.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68806.2 LDB: Largest compute 952 load 0.041768 is 14.1% of average load 0.297058 LDB: Average compute 0.010157 is 3.4% of average load 0.297058 LDB: TIME 68806.2 LOAD: AVG 0.297058 MAX 0.320294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68806.2 LOAD: AVG 0.297058 MAX 0.320294 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68806.2 LOAD: AVG 0.297058 MAX 0.313165 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68806.2 LDB: =============== DONE WITH MIGRATION ================ 68806.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49080500 -772.141 -79.9343 -15.9036 -79.9343 -644.193 292.378 -15.9036 292.378 350.158 GPRESSURE: 49080500 -807.883 -216.436 39.807 -69.964 -501.135 254.085 -139.48 304.08 271.895 PRESSAVG: 49080500 9.73092 45.0978 53.5248 45.0978 -48.6241 -70.7328 53.5248 -70.7328 2.65155 GPRESSAVG: 49080500 10.9101 42.5433 53.4041 46.1071 -48.1104 -71.5623 55.2713 -72.3162 2.32405 TIMING: 49080500 CPU: 68805.3, 0.00840329/step Wall: 68805.3, 0.00840329/step, 2.14634 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49080500 1836.7303 10296.1051 6863.7396 88.6991 -67656.4425 -832.8864 0.0000 0.0000 21876.8015 -27527.2535 309.1521 -49404.0550 -27360.1406 310.0528 -355.3921 -345.7077 312405.6970 -12.0806 -11.6254 PRESSURE: 49081000 -51.9631 -94.2688 57.3533 -94.2688 -530.993 -104.376 57.3533 -104.376 459.081 GPRESSURE: 49081000 23.0722 30.7126 82.6829 -169.108 -438.958 -60.1379 157.834 -165.356 365.402 PRESSAVG: 49081000 1.37955 10.9314 -27.9412 10.9314 -55.1808 10.682 -27.9412 10.682 -46.5748 GPRESSAVG: 49081000 0.0861284 13.2487 -26.1015 10.7401 -54.5138 12.1662 -27.2988 8.15569 -47.1587 TIMING: 49081000 CPU: 68809.5, 0.00834757/step Wall: 68809.5, 0.00834757/step, 2.13095 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49081000 1898.8389 10243.4485 6769.9343 77.4454 -67850.0719 -556.3654 0.0000 0.0000 21884.3687 -27532.4015 309.2591 -49416.7702 -27357.7984 308.3993 -41.2916 -16.8281 312406.2228 -33.4587 -33.8621 PRESSURE: 49081500 251.96 162.578 -34.4698 162.578 255.477 -47.4994 -34.4698 -47.4994 59.1589 GPRESSURE: 49081500 92.5398 118.59 -142.399 -27.652 359.923 -117.556 -28.1736 -8.00098 145.528 PRESSAVG: 49081500 68.3114 -26.1748 -20.6523 -26.1748 -17.9942 38.642 -20.6523 38.642 22.1822 GPRESSAVG: 49081500 67.854 -26.4596 -22.7319 -22.2501 -15.8985 40.2163 -20.9051 36.1464 21.8939 TIMING: 49081500 CPU: 68813.7, 0.00837506/step Wall: 68813.7, 0.00837506/step, 2.1368 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49081500 1817.5970 10367.9762 6846.4730 81.2101 -67730.1052 -635.8748 0.0000 0.0000 22018.7157 -27234.0079 311.1576 -49252.7236 -27050.8624 309.2684 188.8655 199.3305 311018.7062 24.1665 24.6165 LDB: ============= START OF LOAD BALANCING ============== 68819.2 LDB: ============== END OF LOAD BALANCING =============== 68819.2 LDB: =============== DONE WITH MIGRATION ================ 68819.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68819.6 LDB: Largest compute 1092 load 0.037071 is 12.5% of average load 0.296402 LDB: Average compute 0.010162 is 3.4% of average load 0.296402 LDB: TIME 68819.6 LOAD: AVG 0.296402 MAX 0.324371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68819.6 LOAD: AVG 0.296402 MAX 0.324371 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68819.6 LOAD: AVG 0.296402 MAX 0.312604 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68819.6 LDB: =============== DONE WITH MIGRATION ================ 68819.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49082000 -216.811 -236.52 180.339 -236.52 -475.268 100.769 180.339 100.769 -48.3697 GPRESSURE: 49082000 -95.9381 -60.8031 229.867 -266.541 -421.254 142.675 -23.529 193.342 -130.375 PRESSAVG: 49082000 50.6412 -0.249974 -48.5 -0.249974 -61.9325 34.782 -48.5 34.782 27.3286 GPRESSAVG: 49082000 49.7691 -0.450862 -49.3064 -1.82729 -60.5983 35.3145 -48.7378 33.9585 30.06 TIMING: 49082000 CPU: 68817.8, 0.00837356/step Wall: 68817.8, 0.00837356/step, 2.13526 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49082000 1798.1470 10368.0568 6831.7354 87.1007 -67852.3408 -686.2551 0.0000 0.0000 21934.9252 -27518.6309 309.9735 -49453.5561 -27356.8042 309.1692 -246.8162 -215.8556 311376.5144 5.3458 6.4103 PRESSURE: 49082500 62.3194 87.639 63.4903 87.639 -501.452 -166.926 63.4903 -166.926 -50.4667 GPRESSURE: 49082500 -106.773 236.959 -5.72969 228.609 -416.284 -49.0466 187.043 -270.751 60.5352 PRESSAVG: 49082500 58.3251 -7.14272 38.014 -7.14272 21.198 -30.5487 38.014 -30.5487 -5.06622 GPRESSAVG: 49082500 57.1028 -7.06419 37.3106 -5.50389 22.19 -29.1231 37.5722 -29.4686 -5.14011 TIMING: 49082500 CPU: 68822, 0.008367/step Wall: 68822, 0.008367/step, 2.13242 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49082500 1863.6743 10319.3190 6806.6563 84.9979 -68032.8771 -544.4528 0.0000 0.0000 22027.7978 -27474.8847 311.2859 -49502.6824 -27301.4531 308.8916 -163.1997 -154.1740 311677.0284 24.8190 24.7176 PRESSURE: 49083000 -425.13 -304.198 0.248483 -304.198 -237.28 38.7997 0.248483 38.7997 -720.477 GPRESSURE: 49083000 -193.902 -106.35 -58.6345 -286.052 -439.151 -55.9907 -185.511 -93.8064 -691.795 PRESSAVG: 49083000 40.3669 -4.48831 73.3964 -4.48831 -67.0748 -21.1978 73.3964 -21.1978 8.838 GPRESSAVG: 49083000 39.2397 -4.80192 73.0058 -6.11343 -69.4944 -22.541 75.0684 -23.1814 9.4809 TIMING: 49083000 CPU: 68826.2, 0.00842196/step Wall: 68826.2, 0.00842196/step, 2.14526 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49083000 1816.5773 10156.7813 6862.7392 93.2861 -67869.1684 -553.5335 0.0000 0.0000 21903.8846 -27589.4333 309.5349 -49493.3179 -27412.3331 309.2328 -460.9626 -441.6161 311657.0546 -5.9566 -6.9246 PRESSURE: 49083500 -117.134 130.677 37.5609 130.677 -291.568 73.5481 37.5609 73.5481 97.0332 GPRESSURE: 49083500 -29.0676 168.882 -10.3663 77.5785 -190.841 72.5704 45.1496 101.092 -30.8535 PRESSAVG: 49083500 3.3615 47.1887 -43.0449 47.1887 -50.9894 18.8617 -43.0449 18.8617 10.0862 GPRESSAVG: 49083500 3.99749 46.5279 -43.5521 46.9981 -52.118 20.0021 -42.5847 16.4121 10.2733 TIMING: 49083500 CPU: 68830.4, 0.00838568/step Wall: 68830.4, 0.00838568/step, 2.13485 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49083500 1835.5639 10263.3159 6836.9752 89.3321 -67886.7427 -590.8663 0.0000 0.0000 22063.5943 -27388.8277 311.7918 -49452.4220 -27214.9550 309.3083 -103.8896 -83.5874 311706.3404 -12.5139 -12.6157 LDB: ============= START OF LOAD BALANCING ============== 68832.7 LDB: ============== END OF LOAD BALANCING =============== 68832.7 LDB: =============== DONE WITH MIGRATION ================ 68832.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68833 LDB: Largest compute 3217 load 0.040508 is 13.6% of average load 0.297491 LDB: Average compute 0.010231 is 3.4% of average load 0.297491 LDB: TIME 68833 LOAD: AVG 0.297491 MAX 0.322156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68833 LOAD: AVG 0.297491 MAX 0.322156 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68833 LOAD: AVG 0.297491 MAX 0.313745 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68833 LDB: =============== DONE WITH MIGRATION ================ 68833 Info: useSync: 1 useProxySync: 0 PRESSURE: 49084000 -322.619 -87.5618 60.9533 -87.5618 -40.4133 238.687 60.9533 238.687 3.88914 GPRESSURE: 49084000 -231.556 -181.705 -246.828 -235.382 -131.393 303.041 118.671 144.606 98.4704 PRESSAVG: 49084000 18.3628 14.4909 -41.755 14.4909 -5.09693 46.0086 -41.755 46.0086 -13.0789 GPRESSAVG: 49084000 18.3166 15.8175 -40.0786 13.6002 -6.42709 45.7234 -43.3556 46.5025 -14.0603 TIMING: 49084000 CPU: 68834.7, 0.00843648/step Wall: 68834.7, 0.00843648/step, 2.14661 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49084000 1920.3489 10359.1461 6847.7134 82.4661 -67796.6310 -660.1998 0.0000 0.0000 22046.7238 -27200.4325 311.5534 -49247.1563 -27031.5311 310.3135 -119.7143 -88.1594 311515.3893 0.0623 -0.7236 PRESSURE: 49084500 315.551 6.21869 -54.2007 6.21869 -205.985 -208.19 -54.2007 -208.19 -38.8516 GPRESSURE: 49084500 349.714 257.003 -156.281 94.2006 -60.3469 -166.391 -44.0605 -136.241 -58.9071 PRESSAVG: 49084500 50.9745 44.4374 23.1143 44.4374 -3.19521 10.6526 23.1143 10.6526 -1.69409 GPRESSAVG: 49084500 51.8207 44.8237 22.1591 45.7068 -3.1971 11.2924 24.1949 10.6046 -2.66001 TIMING: 49084500 CPU: 68838.9, 0.00841524/step Wall: 68838.9, 0.00841524/step, 2.14004 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49084500 1875.1345 10477.1805 6839.1707 74.6561 -67988.2187 -472.9170 0.0000 0.0000 22088.4589 -27106.5348 312.1432 -49194.9938 -26941.5395 311.6682 23.5714 76.8199 310857.0558 15.3617 15.3212 WRITING COORDINATES TO DCD FILE AT STEP 49085000 WRITING COORDINATES TO RESTART FILE AT STEP 49085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49085000 -411.293 -77.1732 -90.3226 -77.1732 -520.824 158.824 -90.3226 158.824 -334.943 GPRESSURE: 49085000 -419.313 146.526 -253.848 -95.0235 -391.147 -83.2011 248.509 252.157 -376.286 PRESSAVG: 49085000 27.1612 13.8457 35.3352 13.8457 -14.8427 15.945 35.3352 15.945 8.95395 GPRESSAVG: 49085000 27.4784 13.9923 34.5694 13.0719 -15.1591 14.8294 36.0796 18.4682 11.6786 TIMING: 49085000 CPU: 68843, 0.00835757/step Wall: 68843, 0.00835757/step, 2.12422 hours remaining, 3852.460938 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: 49085000 1990.9519 10320.2438 6856.9072 91.8132 -67787.5335 -611.6878 0.0000 0.0000 22061.1426 -27078.1627 311.7571 -49139.3053 -26907.0034 311.6928 -422.3534 -395.5819 311108.1582 7.0908 7.9993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49085000 LDB: ============= START OF LOAD BALANCING ============== 68846.1 LDB: ============== END OF LOAD BALANCING =============== 68846.1 LDB: =============== DONE WITH MIGRATION ================ 68846.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68846.4 LDB: Largest compute 2942 load 0.039048 is 13.2% of average load 0.296160 LDB: Average compute 0.010183 is 3.4% of average load 0.296160 LDB: TIME 68846.5 LOAD: AVG 0.29616 MAX 0.32272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68846.5 LOAD: AVG 0.29616 MAX 0.32272 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68846.5 LOAD: AVG 0.29616 MAX 0.311949 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68846.5 LDB: =============== DONE WITH MIGRATION ================ 68846.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49085500 -549.422 257.971 -180.995 257.971 33.2856 56.591 -180.995 56.591 -392.893 GPRESSURE: 49085500 -511.898 198.458 -124.13 251.12 -22.3377 -37.8324 -213.27 119.365 -298.011 PRESSAVG: 49085500 1.02303 38.3665 -3.00955 38.3665 -28.8147 -29.5257 -3.00955 -29.5257 42.5539 GPRESSAVG: 49085500 0.768479 34.4746 -2.7477 38.2954 -28.0508 -28.202 -4.69351 -30.3154 41.1592 TIMING: 49085500 CPU: 68847.2, 0.00842157/step Wall: 68847.2, 0.00842157/step, 2.13931 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49085500 1907.0828 10356.8449 6803.7724 87.6028 -67537.2260 -725.0224 0.0000 0.0000 22180.1744 -26926.7710 313.4392 -49106.9454 -26746.9022 311.7920 -303.0098 -277.4153 311615.6149 4.9207 4.6257 PRESSURE: 49086000 -593.693 245.69 464.235 245.69 -245.73 -319.415 464.235 -319.415 313.876 GPRESSURE: 49086000 -428.518 242.588 413.299 19.0209 -153.763 -391.18 504.117 25.9332 55.0714 PRESSAVG: 49086000 -41.0773 9.25866 -19.0264 9.25866 47.1819 19.4536 -19.0264 19.4536 9.50491 GPRESSAVG: 49086000 -40.8835 8.26282 -19.0468 6.67835 47.5897 20.9226 -19.1435 16.8646 7.88253 TIMING: 49086000 CPU: 68851.4, 0.008388/step Wall: 68851.4, 0.008388/step, 2.12962 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49086000 1859.2514 10363.7089 6808.0678 96.0640 -67527.8492 -868.9447 0.0000 0.0000 21991.9570 -27277.7448 310.7794 -49269.7019 -27098.3048 310.6111 -175.1820 -175.7367 311066.8276 5.2032 4.8629 PRESSURE: 49086500 -466.899 326.092 -222.645 326.092 -395.352 -61.1479 -222.645 -61.1479 172.174 GPRESSURE: 49086500 -379.949 452.238 -90.3582 333.296 -425.621 -13.0185 -331.864 -59.4699 165.607 PRESSAVG: 49086500 -103.422 -1.67574 -15.6595 -1.67574 35.3201 -52.6772 -15.6595 -52.6772 -7.99495 GPRESSAVG: 49086500 -104.678 -3.37351 -16.156 -3.36897 32.398 -54.234 -16.0842 -51.0346 -6.53393 TIMING: 49086500 CPU: 68855.6, 0.00838561/step Wall: 68855.6, 0.00838561/step, 2.12785 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49086500 1893.9434 10376.9307 6888.1977 96.4670 -67564.6940 -681.1665 0.0000 0.0000 21825.5545 -27164.7672 308.4279 -48990.3218 -26991.7183 310.8666 -230.0257 -213.3211 311900.8867 -25.3658 -26.2714 LDB: ============= START OF LOAD BALANCING ============== 68859.5 LDB: ============== END OF LOAD BALANCING =============== 68859.5 LDB: =============== DONE WITH MIGRATION ================ 68859.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68859.9 LDB: Largest compute 1400 load 0.037202 is 12.6% of average load 0.294922 LDB: Average compute 0.010152 is 3.4% of average load 0.294922 LDB: TIME 68859.9 LOAD: AVG 0.294922 MAX 0.318796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68859.9 LOAD: AVG 0.294922 MAX 0.318796 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68859.9 LOAD: AVG 0.294922 MAX 0.31095 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68859.9 LDB: =============== DONE WITH MIGRATION ================ 68859.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49087000 117.123 -407.283 -231.813 -407.283 451.573 -346.895 -231.813 -346.895 -347.87 GPRESSURE: 49087000 236.669 -398.459 -316.253 -118.294 410.014 -366.345 -0.0296117 -405.264 -358.581 PRESSAVG: 49087000 -4.05629 -63.4804 10.7974 -63.4804 3.2025 -10.066 10.7974 -10.066 23.1213 GPRESSAVG: 49087000 -4.67313 -60.7417 10.3848 -64.144 3.25242 -13.3085 11.0538 -12.4669 20.1431 TIMING: 49087000 CPU: 68859.8, 0.00839116/step Wall: 68859.8, 0.00839116/step, 2.12809 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49087000 1841.7545 10220.0242 6829.8883 79.8942 -67964.1952 -498.5443 0.0000 0.0000 22128.1897 -27362.9885 312.7046 -49491.1783 -27188.2487 310.2326 73.6087 96.0338 310354.8315 7.4225 6.2408 PRESSURE: 49087500 221.39 -528.507 -136.894 -528.507 32.4261 -291.949 -136.894 -291.949 -330.292 GPRESSURE: 49087500 79.5525 -415.71 -75.7621 -344.379 85.8487 -325.06 -35.5734 -234.197 -210.719 PRESSAVG: 49087500 -32.9767 -7.92376 -2.4757 -7.92376 7.90544 -18.5279 -2.4757 -18.5279 5.69706 GPRESSAVG: 49087500 -32.537 -9.16883 -1.82511 -6.53417 6.66421 -20.4529 -4.31412 -18.7326 6.08114 TIMING: 49087500 CPU: 68864, 0.00839226/step Wall: 68864, 0.00839226/step, 2.1272 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49087500 1841.1321 10419.9526 6867.2660 80.9318 -67659.3491 -650.4954 0.0000 0.0000 21960.4006 -27140.1614 310.3335 -49100.5620 -26972.0833 310.0906 -25.4918 -15.1061 311521.9990 -6.4581 -6.5972 PRESSURE: 49088000 -367.593 18.58 -45.3191 18.58 -585.061 -455.095 -45.3191 -455.095 -543.709 GPRESSURE: 49088000 -409.052 315.438 -109.219 -52.4166 -604.313 -497.128 -167.423 -531.258 -379.974 PRESSAVG: 49088000 -19.8302 -20.8533 -16.7206 -20.8533 -8.30367 -46.7018 -16.7206 -46.7018 13.0398 GPRESSAVG: 49088000 -19.8342 -19.9449 -18.3002 -23.2245 -7.31458 -46.0965 -16.4748 -46.5387 11.0945 TIMING: 49088000 CPU: 68868.2, 0.00835305/step Wall: 68868.2, 0.00835305/step, 2.11611 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49088000 1901.2257 10201.3222 6874.7640 80.9426 -67487.8791 -705.8133 0.0000 0.0000 22024.4720 -27110.9660 311.2389 -49135.4380 -26932.3120 310.9984 -498.7874 -464.4465 313025.4225 -5.0314 -5.3514 LDB: ============= START OF LOAD BALANCING ============== 68873 LDB: ============== END OF LOAD BALANCING =============== 68873 LDB: =============== DONE WITH MIGRATION ================ 68873 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68873.3 LDB: Largest compute 2942 load 0.038484 is 13.0% of average load 0.295701 LDB: Average compute 0.010170 is 3.4% of average load 0.295701 LDB: TIME 68873.3 LOAD: AVG 0.295701 MAX 0.325104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68873.3 LOAD: AVG 0.295701 MAX 0.325104 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68873.3 LOAD: AVG 0.295701 MAX 0.311469 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68873.3 LDB: =============== DONE WITH MIGRATION ================ 68873.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49088500 5.75188 431.212 137.859 431.212 -403.912 92.2055 137.859 92.2055 -489.867 GPRESSURE: 49088500 -56.6894 561.846 -0.918836 349.992 -376.472 109.908 72.6146 -56.9317 -450.4 PRESSAVG: 49088500 100.774 22.7378 -34.4201 22.7378 15.0462 -57.9668 -34.4201 -57.9668 5.55131 GPRESSAVG: 49088500 101.056 22.028 -35.9502 24.3972 13.9996 -60.1894 -34.1135 -55.9908 4.68099 TIMING: 49088500 CPU: 68872.4, 0.00840674/step Wall: 68872.4, 0.00840674/step, 2.12854 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49088500 1925.6488 10280.0478 6881.6675 90.4906 -67693.8104 -685.1444 0.0000 0.0000 22082.0860 -27119.0141 312.0531 -49201.1001 -26939.5744 311.1103 -296.0090 -294.5206 310585.7785 40.4570 39.9122 PRESSURE: 49089000 -555.021 -44.8908 11.5634 -44.8908 122.581 302.667 11.5634 302.667 -223.403 GPRESSURE: 49089000 -469.599 -88.0936 113.317 138.404 52.0907 405.867 48.6489 137.575 -205.012 PRESSAVG: 49089000 4.92105 6.29669 -44.7865 6.29669 -38.8163 -23.8869 -44.7865 -23.8869 21.5352 GPRESSAVG: 49089000 3.45976 6.33645 -44.1253 5.12208 -38.4793 -23.8715 -47.2732 -24.3516 20.91 TIMING: 49089000 CPU: 68876.6, 0.00833845/step Wall: 68876.6, 0.00833845/step, 2.11009 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49089000 1849.8098 10451.8267 6863.0132 93.4674 -67486.7752 -806.8269 0.0000 0.0000 21928.0646 -27107.4203 309.8766 -49035.4850 -26941.1092 310.3179 -218.6145 -207.5068 311404.2046 -4.1200 -4.7032 PRESSURE: 49089500 -321.148 -37.2966 -319.164 -37.2966 13.0362 -400.557 -319.164 -400.557 -91.899 GPRESSURE: 49089500 -240.826 -284.825 -258.096 28.6931 57.0988 -471.383 -371.446 -412.103 -82.1294 PRESSAVG: 49089500 58.3715 40.7125 -20.2004 40.7125 2.5227 -8.38029 -20.2004 -8.38029 2.63905 GPRESSAVG: 49089500 57.9874 40.8365 -20.8031 40.4132 1.84219 -8.63035 -18.7231 -8.82619 4.30884 TIMING: 49089500 CPU: 68880.7, 0.00831333/step Wall: 68880.7, 0.00831333/step, 2.10258 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49089500 1877.0427 10280.9735 6871.5220 87.2247 -67323.5366 -930.7245 0.0000 0.0000 21995.7331 -27141.7652 310.8328 -49137.4983 -26965.9488 310.2755 -133.3368 -88.6190 311496.0680 21.1778 21.3795 LDB: ============= START OF LOAD BALANCING ============== 68886.3 LDB: ============== END OF LOAD BALANCING =============== 68886.3 LDB: =============== DONE WITH MIGRATION ================ 68886.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68886.7 LDB: Largest compute 2942 load 0.036835 is 12.3% of average load 0.298677 LDB: Average compute 0.010207 is 3.4% of average load 0.298677 LDB: TIME 68886.7 LOAD: AVG 0.298677 MAX 0.321869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68886.7 LOAD: AVG 0.298677 MAX 0.321869 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68886.7 LOAD: AVG 0.298677 MAX 0.314858 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68886.7 LDB: =============== DONE WITH MIGRATION ================ 68886.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49090000 WRITING COORDINATES TO RESTART FILE AT STEP 49090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49090000 -42.7502 -41.4984 -98.8514 -41.4984 -405.994 375.08 -98.8514 375.08 -439.019 GPRESSURE: 49090000 -77.8997 -297.525 -52.9902 -134.991 -459.738 492.533 -42.8242 265.629 -299.713 PRESSAVG: 49090000 14.8993 27.3674 -31.2235 27.3674 -57.2394 -5.02937 -31.2235 -5.02937 -5.82127 GPRESSAVG: 49090000 14.3152 26.6187 -32.3915 25.4585 -57.1531 -3.62671 -31.1587 -7.65717 -6.06645 TIMING: 49090000 CPU: 68884.9, 0.00842279/step Wall: 68884.9, 0.00842279/step, 2.12909 hours remaining, 3852.460938 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: 49090000 1905.3338 10346.8499 6894.6306 94.2840 -67701.9269 -586.2841 0.0000 0.0000 21909.2115 -27137.9013 309.6101 -49047.1128 -26964.4585 310.1762 -295.9209 -279.1167 311185.1501 -16.0538 -16.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49090000 PRESSURE: 49090500 -118.207 449.352 32.9803 449.352 657.328 156.102 32.9803 156.102 -440.474 GPRESSURE: 49090500 69.7753 299.222 -36.2269 341.915 425.256 160.212 -106.194 106.999 -295.468 PRESSAVG: 49090500 17.565 -10.5523 33.9034 -10.5523 -31.2498 -22.7025 33.9034 -22.7025 -12.4446 GPRESSAVG: 49090500 17.3865 -9.81962 35.3301 -10.5497 -31.0759 -21.4501 33.0844 -22.39 -13.0091 TIMING: 49090500 CPU: 68889.1, 0.00833313/step Wall: 68889.1, 0.00833313/step, 2.10527 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49090500 1934.7498 10340.0532 6858.9149 71.1108 -67985.9925 -544.4160 0.0000 0.0000 22053.4546 -27272.1253 311.6485 -49325.5799 -27099.3935 311.7252 32.8824 66.5211 310223.7571 -8.7098 -8.8995 PRESSURE: 49091000 -514.567 40.3838 -426.795 40.3838 -137.05 101.957 -426.795 101.957 741.9 GPRESSURE: 49091000 -189.869 -3.23151 -275.986 44.1103 -267.249 17.7396 -294.618 196.51 519.781 PRESSAVG: 49091000 -6.00296 36.4364 -26.6878 36.4364 6.28379 -59.6678 -26.6878 -59.6678 -23.6082 GPRESSAVG: 49091000 -6.74251 37.6086 -25.5629 36.4954 5.49018 -59.7546 -24.0142 -57.1532 -24.7238 TIMING: 49091000 CPU: 68893.3, 0.00841753/step Wall: 68893.3, 0.00841753/step, 2.12543 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49091000 1888.4982 10340.6494 6915.3360 79.3793 -67800.0747 -460.7384 0.0000 0.0000 21737.2172 -27299.7328 307.1796 -49036.9501 -27130.8146 309.9432 30.0941 20.8874 311573.1852 -7.7758 -8.6587 PRESSURE: 49091500 29.4896 -431.284 109.293 -431.284 -85.0858 -116.519 109.293 -116.519 -246.211 GPRESSURE: 49091500 -30.5066 -399.338 125.786 -501.542 -70.9416 -149.546 -29.5605 -44.503 -244.567 PRESSAVG: 49091500 -49.2183 -9.35659 -9.9878 -9.35659 8.58149 -42.9844 -9.9878 -42.9844 -10.8144 GPRESSAVG: 49091500 -48.9799 -8.89765 -11.0084 -10.4357 7.34063 -44.2047 -10.1741 -44.5609 -10.09 TIMING: 49091500 CPU: 68897.5, 0.00842218/step Wall: 68897.5, 0.00842218/step, 2.12543 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49091500 1871.8449 10412.5502 6889.7502 95.1111 -67902.1194 -661.1419 0.0000 0.0000 21856.6612 -27437.3437 308.8675 -49294.0049 -27268.5724 310.3037 -100.6023 -115.3382 311114.3395 -17.1504 -17.2431 LDB: ============= START OF LOAD BALANCING ============== 68899.8 LDB: ============== END OF LOAD BALANCING =============== 68899.8 LDB: =============== DONE WITH MIGRATION ================ 68899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68900.1 LDB: Largest compute 952 load 0.038632 is 13.0% of average load 0.297120 LDB: Average compute 0.010201 is 3.4% of average load 0.297120 LDB: TIME 68900.1 LOAD: AVG 0.29712 MAX 0.32408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68900.1 LOAD: AVG 0.29712 MAX 0.32408 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68900.1 LOAD: AVG 0.29712 MAX 0.313351 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68900.1 LDB: =============== DONE WITH MIGRATION ================ 68900.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49092000 370.466 113.583 254.375 113.583 397.643 -357.093 254.375 -357.093 428.869 GPRESSURE: 49092000 326.582 41.1618 226.347 -21.8597 510.35 -329.853 286.325 -410.221 389.983 PRESSAVG: 49092000 43.6564 34.8204 -53.355 34.8204 -40.3803 -62.62 -53.355 -62.62 27.1768 GPRESSAVG: 49092000 42.9038 36.1137 -51.8184 33.5662 -40.0848 -64.0521 -53.3119 -62.7961 28.8373 TIMING: 49092000 CPU: 68901.7, 0.00836262/step Wall: 68901.7, 0.00836262/step, 2.10924 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49092000 1880.0307 10405.2329 6881.2599 92.4075 -68006.2428 -504.9614 0.0000 0.0000 21992.0221 -27260.2510 310.7804 -49252.2731 -27081.1702 310.6578 398.9930 408.9718 310067.5045 10.1509 10.5521 PRESSURE: 49092500 -330.48 188.389 -292.796 188.389 399.619 -54.8103 -292.796 -54.8103 321.944 GPRESSURE: 49092500 -212.801 233.644 -292.793 167.573 294.918 64.3995 -95.4488 -36.324 308.248 PRESSAVG: 49092500 31.4827 38.9025 -46.5016 38.9025 -3.03116 -33.5414 -46.5016 -33.5414 -5.48211 GPRESSAVG: 49092500 28.746 38.141 -47.2137 39.1044 -2.80361 -29.6563 -44.1913 -32.4885 -5.72941 TIMING: 49092500 CPU: 68905.9, 0.00833807/step Wall: 68905.9, 0.00833807/step, 2.10189 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49092500 1884.3851 10416.0243 6891.6969 78.5182 -67844.3274 -482.5956 0.0000 0.0000 21857.9871 -27198.3114 308.8863 -49056.2986 -27033.6155 310.3339 130.3610 130.1215 310315.5255 7.6565 6.7377 PRESSURE: 49093000 293.48 502.328 -146.938 502.328 425.552 27.696 -146.938 27.696 231.011 GPRESSURE: 49093000 342.381 570.867 -224.603 451.508 402.119 -120.642 -195.369 66.8538 240.79 PRESSAVG: 49093000 -10.0382 29.6696 -76.4064 29.6696 -1.77769 27.4086 -76.4064 27.4086 -23.716 GPRESSAVG: 49093000 -9.84917 29.9322 -74.0924 29.1563 -3.65921 25.8187 -76.6526 27.3426 -22.4954 TIMING: 49093000 CPU: 68910.1, 0.00839178/step Wall: 68910.1, 0.00839178/step, 2.11426 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49093000 1858.4472 10248.3418 6863.1059 88.9097 -67593.5504 -659.7083 0.0000 0.0000 21898.8319 -27295.6222 309.4635 -49194.4541 -27129.9403 309.5140 316.6812 328.4299 311461.8799 -11.8440 -12.0013 LDB: ============= START OF LOAD BALANCING ============== 68913.1 LDB: ============== END OF LOAD BALANCING =============== 68913.1 LDB: =============== DONE WITH MIGRATION ================ 68913.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68913.5 LDB: Largest compute 2942 load 0.039760 is 13.4% of average load 0.296869 LDB: Average compute 0.010197 is 3.4% of average load 0.296869 LDB: TIME 68913.5 LOAD: AVG 0.296869 MAX 0.322187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68913.5 LOAD: AVG 0.296869 MAX 0.322187 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68913.5 LOAD: AVG 0.296869 MAX 0.313058 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68913.5 LDB: =============== DONE WITH MIGRATION ================ 68913.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49093500 187.954 49.8516 181.466 49.8516 284.011 -448.92 181.466 -448.92 -158.01 GPRESSURE: 49093500 251.864 145.096 234.907 8.24245 475.891 -496.099 85.2808 -475.569 -353.432 PRESSAVG: 49093500 4.25828 48.1068 -37.0155 48.1068 -12.0334 -19.7476 -37.0155 -19.7476 -0.603297 GPRESSAVG: 49093500 2.33407 46.7701 -38.149 46.5565 -12.1668 -18.8277 -38.6101 -19.9583 0.152234 TIMING: 49093500 CPU: 68914.3, 0.00842447/step Wall: 68914.3, 0.00842447/step, 2.12133 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49093500 1814.2212 10175.0325 6873.2458 88.3634 -67834.8623 -502.1037 0.0000 0.0000 22102.6438 -27283.4593 312.3436 -49386.1031 -27111.9173 310.0887 104.6517 124.7743 311429.6669 -2.7928 -3.2268 PRESSURE: 49094000 -543.367 7.83885 -78.2495 7.83885 261.187 262.352 -78.2495 262.352 797.534 GPRESSURE: 49094000 -348.7 -44.3947 -76.7323 9.33653 105.548 163.531 -37.8435 464.561 790.074 PRESSAVG: 49094000 14.6276 42.3784 49.5002 42.3784 3.107 27.1929 49.5002 27.1929 11.6335 GPRESSAVG: 49094000 14.9817 43.0302 47.5108 42.5305 3.60088 27.2599 47.3645 27.7605 11.487 TIMING: 49094000 CPU: 68918.5, 0.00835799/step Wall: 68918.5, 0.00835799/step, 2.10343 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49094000 1877.3497 10249.6950 6870.9096 80.0960 -67582.4100 -609.0845 0.0000 0.0000 21885.5617 -27227.8825 309.2759 -49113.4442 -27058.6852 309.3829 171.7848 182.3075 311045.9692 9.7894 10.0232 PRESSURE: 49094500 -316.912 -544.287 391.742 -544.287 -461.645 650.329 391.742 650.329 -246.214 GPRESSURE: 49094500 -449.328 -284.985 335.181 -765.445 -349.154 426.849 302.791 525.471 -119.428 PRESSAVG: 49094500 -38.3361 16.8585 43.5646 16.8585 11.9135 -32.9677 43.5646 -32.9677 -6.89382 GPRESSAVG: 49094500 -39.3027 17.4213 44.6217 17.2345 10.2471 -32.6766 45.6708 -31.8618 -6.62533 TIMING: 49094500 CPU: 68922.6, 0.00835578/step Wall: 68922.6, 0.00835578/step, 2.10171 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49094500 1844.2737 10472.2224 6809.6368 73.5601 -67490.6251 -827.9803 0.0000 0.0000 22014.7623 -27104.1501 311.1017 -49118.9124 -26921.5309 310.4321 -341.5904 -305.9700 311149.8572 -11.1055 -11.8936 LDB: ============= START OF LOAD BALANCING ============== 68926.6 LDB: ============== END OF LOAD BALANCING =============== 68926.6 LDB: =============== DONE WITH MIGRATION ================ 68926.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68926.9 LDB: Largest compute 3173 load 0.038213 is 12.9% of average load 0.296945 LDB: Average compute 0.010196 is 3.4% of average load 0.296945 LDB: TIME 68926.9 LOAD: AVG 0.296945 MAX 0.320344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68926.9 LOAD: AVG 0.296945 MAX 0.320344 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68926.9 LOAD: AVG 0.296945 MAX 0.313146 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68926.9 LDB: =============== DONE WITH MIGRATION ================ 68926.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49095000 WRITING COORDINATES TO RESTART FILE AT STEP 49095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49095000 -80.5779 -12.663 -126.332 -12.663 -870.955 29.9987 -126.332 29.9987 -177.696 GPRESSURE: 49095000 -272.615 -114.031 -16.1814 -194.871 -586.038 113.985 -387.437 203.421 -196.608 PRESSAVG: 49095000 19.005 31.9757 20.2198 31.9757 -13.0198 65.6622 20.2198 65.6622 8.14579 GPRESSAVG: 49095000 19.756 32.5637 20.7469 31.0579 -14.0318 65.3023 18.687 63.5968 6.37646 TIMING: 49095000 CPU: 68926.9, 0.00848634/step Wall: 68926.9, 0.00848634/step, 2.13337 hours remaining, 3852.460938 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: 49095000 1838.0706 10388.7382 6854.3306 79.5566 -67533.5897 -877.2055 0.0000 0.0000 21905.5663 -27344.5330 309.5586 -49250.0992 -27167.9869 310.7864 -376.4095 -351.7534 310920.7063 4.7103 4.0336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49095000 PRESSURE: 49095500 -528.183 -96.5284 -166.057 -96.5284 258.801 -171.407 -166.057 -171.407 -65.232 GPRESSURE: 49095500 -518.605 -1.77596 -225.266 30.5689 188.221 -176.648 -180.499 4.18953 -3.21161 PRESSAVG: 49095500 -6.60537 -5.94977 -26.9383 -5.94977 93.2658 24.838 -26.9383 24.838 -9.54486 GPRESSAVG: 49095500 -6.42544 -7.94135 -26.1098 -6.85048 93.1887 25.0291 -22.5303 22.784 -8.52626 TIMING: 49095500 CPU: 68931.1, 0.00842374/step Wall: 68931.1, 0.00842374/step, 2.11647 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49095500 1901.2904 10353.0886 6895.1374 92.6114 -67715.1707 -711.9777 0.0000 0.0000 22078.6061 -27106.4144 312.0039 -49185.0205 -26926.0683 310.9850 -111.5379 -111.1984 311809.3752 25.7052 26.0790 PRESSURE: 49096000 269.108 -285.071 229.098 -285.071 20.9934 -246.343 229.098 -246.343 -381.905 GPRESSURE: 49096000 299.993 -5.19877 122.767 -208.827 212.73 -41.703 81.1285 -219.698 -573.462 PRESSAVG: 49096000 -23.6443 -1.57515 5.43361 -1.57515 29.4013 47.7206 5.43361 47.7206 9.46606 GPRESSAVG: 49096000 -21.8291 1.23955 4.02936 -1.77063 29.1873 49.7048 5.74469 44.9996 8.77685 TIMING: 49096000 CPU: 68935.3, 0.00838474/step Wall: 68935.3, 0.00838474/step, 2.1055 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49096000 1889.9700 10416.2017 6886.1860 84.0810 -67713.5166 -636.9704 0.0000 0.0000 21975.5587 -27098.4897 310.5477 -49074.0483 -26934.3739 311.7017 -30.6014 -20.2466 310431.3032 5.0744 5.3783 LDB: ============= START OF LOAD BALANCING ============== 68940 LDB: ============== END OF LOAD BALANCING =============== 68940 LDB: =============== DONE WITH MIGRATION ================ 68940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68940.4 LDB: Largest compute 132 load 0.037046 is 12.6% of average load 0.295114 LDB: Average compute 0.010134 is 3.4% of average load 0.295114 LDB: TIME 68940.4 LOAD: AVG 0.295114 MAX 0.318451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68940.4 LOAD: AVG 0.295114 MAX 0.318451 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68940.4 LOAD: AVG 0.295114 MAX 0.310957 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68940.4 LDB: =============== DONE WITH MIGRATION ================ 68940.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49096500 -491.603 -27.125 57.044 -27.125 -145.596 -355.73 57.044 -355.73 -424.826 GPRESSURE: 49096500 -390.543 -72.977 96.0889 214.179 -137.927 -378.98 27.0739 -257.262 -524.256 PRESSAVG: 49096500 -22.7553 0.60791 3.41675 0.60791 27.7587 19.1724 3.41675 19.1724 32.504 GPRESSAVG: 49096500 -23.8822 -1.05191 6.26776 0.769495 24.2358 19.273 2.30287 18.9944 32.8635 TIMING: 49096500 CPU: 68939.5, 0.0084057/step Wall: 68939.5, 0.0084057/step, 2.1096 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49096500 1812.0452 10337.0495 6854.1764 79.7466 -67664.2993 -556.8012 0.0000 0.0000 21793.6878 -27344.3950 307.9776 -49138.0829 -27170.0133 311.1830 -354.0082 -350.9084 312682.7071 12.5025 11.0724 PRESSURE: 49097000 459.199 236.116 -191.234 236.116 36.1205 -13.7771 -191.234 -13.7771 -128.668 GPRESSURE: 49097000 404.112 239.607 -61.0077 298.029 69.0562 74.6777 -405.319 39.2791 -54.6665 PRESSAVG: 49097000 68.7066 -34.5541 38.6999 -34.5541 -45.8728 -23.9532 38.6999 -23.9532 -10.0286 GPRESSAVG: 49097000 69.0059 -34.8343 37.0448 -33.1597 -47.0632 -21.5701 41.5315 -26.1584 -10.0278 TIMING: 49097000 CPU: 68943.7, 0.00842499/step Wall: 68943.7, 0.00842499/step, 2.11327 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49097000 1848.0366 10372.9585 6867.7979 86.7147 -67834.3238 -562.0233 0.0000 0.0000 21761.8793 -27458.9600 307.5281 -49220.8393 -27297.1595 309.9261 122.2173 139.5007 312304.9212 4.2684 3.9716 PRESSURE: 49097500 295.077 -530.433 -389.073 -530.433 -96.9675 125.272 -389.073 125.272 733.621 GPRESSURE: 49097500 618.288 -476.08 -289.094 -282.229 -156.515 206.139 -441.737 115.064 592.551 PRESSAVG: 49097500 -6.50635 60.4047 -15.6221 60.4047 21.2246 20.9574 -15.6221 20.9574 13.5423 GPRESSAVG: 49097500 -5.02998 62.5784 -16.1824 61.1944 21.0992 21.1986 -14.1725 19.2905 13.7737 TIMING: 49097500 CPU: 68947.9, 0.00844783/step Wall: 68947.9, 0.00844783/step, 2.11782 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49097500 1837.1776 10321.7230 6827.7421 84.6664 -67985.9281 -530.4332 0.0000 0.0000 21879.0185 -27566.0335 309.1835 -49445.0520 -27396.0572 308.9763 310.5768 351.4413 311014.1630 9.4202 9.9476 LDB: ============= START OF LOAD BALANCING ============== 68953.5 LDB: ============== END OF LOAD BALANCING =============== 68953.5 LDB: =============== DONE WITH MIGRATION ================ 68953.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68953.9 LDB: Largest compute 2936 load 0.038355 is 13.0% of average load 0.296005 LDB: Average compute 0.010194 is 3.4% of average load 0.296005 LDB: TIME 68953.9 LOAD: AVG 0.296005 MAX 0.321334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68953.9 LOAD: AVG 0.296005 MAX 0.321334 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68953.9 LOAD: AVG 0.296005 MAX 0.311871 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68953.9 LDB: =============== DONE WITH MIGRATION ================ 68953.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49098000 -5.1215 536.006 -68.5241 536.006 -313.617 9.11273 -68.5241 9.11273 -1087.2 GPRESSURE: 49098000 -12.7596 438.137 -79.9476 318.261 -326.679 -82.8929 -144.511 187.984 -1012.37 PRESSAVG: 49098000 12.6361 -9.95304 24.4753 -9.95304 0.999327 58.7573 24.4753 58.7573 -25.2194 GPRESSAVG: 49098000 14.0453 -9.91786 23.5462 -9.89741 1.57476 58.0376 22.8728 58.8509 -27.9179 TIMING: 49098000 CPU: 68952.2, 0.00845164/step Wall: 68952.2, 0.00845164/step, 2.1176 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49098000 1836.1567 10399.3237 6835.8300 84.5065 -67771.7577 -800.4912 0.0000 0.0000 21938.9733 -27477.4585 310.0307 -49416.4318 -27303.6305 309.5879 -468.6473 -450.6027 312014.8718 -3.8613 -4.0993 PRESSURE: 49098500 -534.742 148.028 -82.9319 148.028 -191.767 318.085 -82.9319 318.085 112.537 GPRESSURE: 49098500 -438.243 -72.5393 -10.2573 166.017 -284.921 203.534 -258.399 153.723 145.304 PRESSAVG: 49098500 -0.581113 38.8447 -35.3712 38.8447 13.9224 33.5293 -35.3712 33.5293 -2.62094 GPRESSAVG: 49098500 -0.876643 36.4618 -34.8689 40.7376 12.8715 33.6377 -35.7987 33.5295 -1.2821 TIMING: 49098500 CPU: 68956.4, 0.0084209/step Wall: 68956.4, 0.0084209/step, 2.10873 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49098500 1845.3278 10228.9918 6877.1258 100.2623 -67584.2052 -807.2638 0.0000 0.0000 21837.9507 -27501.8106 308.6031 -49339.7613 -27329.2043 309.8079 -204.6571 -192.6198 311054.9171 3.5735 3.5709 PRESSURE: 49099000 -1.35066 -127.539 -209.643 -127.539 -335.012 243.259 -209.643 243.259 -52.9358 GPRESSURE: 49099000 94.582 -345.507 -107.932 -124.403 -426.094 273.23 -192.614 222.674 -36.8327 PRESSAVG: 49099000 44.2034 6.90376 -84.8398 6.90376 -45.9602 -0.600808 -84.8398 -0.600808 2.61879 GPRESSAVG: 49099000 45.2004 8.22959 -85.1888 5.94933 -43.1859 -0.0827711 -84.3044 0.107814 1.38639 TIMING: 49099000 CPU: 68960.6, 0.00836374/step Wall: 68960.6, 0.00836374/step, 2.09326 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49099000 1832.6874 10344.4419 6858.0009 87.2435 -67900.4047 -520.4927 0.0000 0.0000 22058.1394 -27240.3844 311.7147 -49298.5238 -27073.3927 309.3731 -129.7661 -122.7814 312096.8909 0.2873 1.1336 PRESSURE: 49099500 5.40468 -249.613 113.265 -249.613 77.9576 -133.934 113.265 -133.934 662.989 GPRESSURE: 49099500 47.308 -225.731 172.33 -17.3693 246.191 -83.9441 -74.0937 -99.9452 469.839 PRESSAVG: 49099500 30.3801 -5.77082 7.78528 -5.77082 -34.3329 0.666104 7.78528 0.666104 -35.2835 GPRESSAVG: 49099500 30.8169 -5.99443 9.51107 -5.18288 -33.049 0.801735 6.66628 0.550917 -34.3957 TIMING: 49099500 CPU: 68964.8, 0.00846407/step Wall: 68964.8, 0.00846407/step, 2.11719 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49099500 1850.3861 10375.5323 6845.3401 70.4276 -67729.3405 -540.9825 0.0000 0.0000 21857.7160 -27270.9209 308.8824 -49128.6369 -27092.2763 310.6287 248.7836 254.4459 311408.5234 -13.0788 -12.2093 LDB: ============= START OF LOAD BALANCING ============== 68967 LDB: ============== END OF LOAD BALANCING =============== 68967 LDB: =============== DONE WITH MIGRATION ================ 68967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68967.4 LDB: Largest compute 138 load 0.036357 is 12.2% of average load 0.297152 LDB: Average compute 0.010220 is 3.4% of average load 0.297152 LDB: TIME 68967.4 LOAD: AVG 0.297152 MAX 0.332401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68967.4 LOAD: AVG 0.297152 MAX 0.332401 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68967.4 LOAD: AVG 0.297152 MAX 0.313298 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68967.4 LDB: =============== DONE WITH MIGRATION ================ 68967.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49100000 WRITING COORDINATES TO RESTART FILE AT STEP 49100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100000 -289.834 139.922 75.3544 139.922 72.8261 123.169 75.3544 123.169 -177.267 GPRESSURE: 49100000 -38.8776 33.5224 70.8915 49.0588 -82.677 -45.4215 123.923 181.537 -270.714 PRESSAVG: 49100000 27.2898 35.9403 -40.0162 35.9403 -88.2491 -50.2867 -40.0162 -50.2867 40.6484 GPRESSAVG: 49100000 30.142 36.0735 -39.9025 35.7956 -89.1492 -50.645 -40.178 -54.1364 42.0779 TIMING: 49100000 CPU: 68969, 0.00849739/step Wall: 68969, 0.00849739/step, 2.12435 hours remaining, 3852.460938 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: 49100000 1867.6384 10287.1132 6929.8927 100.0272 -67755.2035 -558.4097 0.0000 0.0000 21906.8092 -27222.1325 309.5762 -49128.9417 -27041.3662 309.8655 -131.4249 -130.7562 310877.2226 -6.7703 -5.6431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49100000 PRESSURE: 49100500 -206.644 53.1044 37.8775 53.1044 122.953 192.356 37.8775 192.356 -665.16 GPRESSURE: 49100500 -189.053 -83.4602 17.0583 -41.1577 136.566 163.285 16.8164 31.4198 -607.902 PRESSAVG: 49100500 -3.87157 8.68707 -3.0459 8.68707 -4.50231 17.7189 -3.0459 17.7189 -3.48491 GPRESSAVG: 49100500 -3.22158 8.91491 -1.86612 8.02571 -4.51541 17.6257 -4.38824 18.4527 -2.1612 TIMING: 49100500 CPU: 68973.2, 0.00837328/step Wall: 68973.2, 0.00837328/step, 2.09216 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49100500 1842.9359 10191.2219 6828.2872 90.2809 -67668.9784 -781.4986 0.0000 0.0000 21896.8928 -27600.8582 309.4360 -49497.7510 -27423.9955 308.8188 -249.6169 -220.1295 310837.8917 -3.9529 -3.2994 PRESSURE: 49101000 -11.5754 -78.5698 -156.705 -78.5698 118.178 -43.3782 -156.705 -43.3782 565.592 GPRESSURE: 49101000 165.401 -72.7273 -365.474 7.97766 205.661 153.423 -117.435 -27.9783 398.012 PRESSAVG: 49101000 -16.9357 17.6064 47.2814 17.6064 15.1735 73.3836 47.2814 73.3836 16.3264 GPRESSAVG: 49101000 -17.6743 15.4125 47.5371 15.6502 14.2959 73.0561 45.7044 74.1061 16.2155 TIMING: 49101000 CPU: 68977.4, 0.00841021/step Wall: 68977.4, 0.00841021/step, 2.10022 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49101000 1879.4318 10257.7870 6851.5111 79.3872 -68001.5713 -434.6718 0.0000 0.0000 22051.9356 -27316.1905 311.6270 -49368.1261 -27141.6867 309.6557 224.0646 256.3579 311042.4067 4.8547 4.2790 LDB: ============= START OF LOAD BALANCING ============== 68980.5 LDB: ============== END OF LOAD BALANCING =============== 68980.5 LDB: =============== DONE WITH MIGRATION ================ 68980.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68980.8 LDB: Largest compute 952 load 0.037241 is 12.5% of average load 0.297709 LDB: Average compute 0.010204 is 3.4% of average load 0.297709 LDB: TIME 68980.8 LOAD: AVG 0.297709 MAX 0.322521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68980.8 LOAD: AVG 0.297709 MAX 0.322521 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68980.8 LOAD: AVG 0.297709 MAX 0.31399 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68980.8 LDB: =============== DONE WITH MIGRATION ================ 68980.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49101500 231.804 -55.6324 -386.756 -55.6324 -175.168 -0.112318 -386.756 -0.112318 439.878 GPRESSURE: 49101500 282.715 -23.4883 -344.781 164.815 -219.63 -110.474 4.10763 -162.424 485.562 PRESSAVG: 49101500 -12.8097 7.37898 27.6632 7.37898 30.3305 -10.69 27.6632 -10.69 -8.63293 GPRESSAVG: 49101500 -12.7844 7.48386 26.9595 8.24891 28.8399 -10.9733 28.6131 -10.6899 -8.4548 TIMING: 49101500 CPU: 68981.6, 0.00842682/step Wall: 68981.6, 0.00842682/step, 2.10319 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49101500 1801.0473 10287.8242 6847.3681 79.2721 -67585.6662 -602.3279 0.0000 0.0000 21882.6276 -27289.8547 309.2345 -49172.4824 -27101.1058 309.7519 165.5048 182.8821 311972.8569 2.9626 2.5336 PRESSURE: 49102000 351.286 -226.319 122.816 -226.319 -65.1022 459.2 122.816 459.2 -110.041 GPRESSURE: 49102000 292.606 -223.64 260.16 -337.372 28.732 515.61 21.5061 131.387 -119.039 PRESSAVG: 49102000 19.8394 -28.5226 -29.7545 -28.5226 25.7487 -43.2412 -29.7545 -43.2412 27.0722 GPRESSAVG: 49102000 20.6195 -27.9731 -29.399 -30.7539 26.9479 -41.997 -30.6399 -41.8044 25.795 TIMING: 49102000 CPU: 68985.8, 0.00837125/step Wall: 68985.8, 0.00837125/step, 2.08816 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49102000 1884.9609 10409.2414 6828.0462 88.0716 -67603.1753 -745.9967 0.0000 0.0000 21962.0144 -27176.8374 310.3563 -49138.8519 -27007.9121 310.0107 58.7140 67.4330 309767.8420 24.2201 24.4541 PRESSURE: 49102500 261.414 233.873 517.374 233.873 -276.38 -232.939 517.374 -232.939 107.908 GPRESSURE: 49102500 255.511 400.473 454.677 253.526 -285.485 -218.941 645.76 -265.836 149.947 PRESSAVG: 49102500 -3.67692 23.3332 -18.4319 23.3332 35.386 -21.7798 -18.4319 -21.7798 -36.2971 GPRESSAVG: 49102500 -5.40997 20.1476 -18.7217 24.071 33.5301 -23.4819 -17.094 -20.6989 -37.2177 TIMING: 49102500 CPU: 68990, 0.00839137/step Wall: 68990, 0.00839137/step, 2.09201 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49102500 1914.4743 10252.4314 6846.9252 86.3237 -67512.4337 -786.2948 0.0000 0.0000 22010.5921 -27187.9817 311.0428 -49198.5738 -27008.1298 310.7850 30.9805 39.9910 312194.7483 -1.5293 -3.0325 LDB: ============= START OF LOAD BALANCING ============== 68993.9 LDB: ============== END OF LOAD BALANCING =============== 68993.9 LDB: =============== DONE WITH MIGRATION ================ 68993.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68994.3 LDB: Largest compute 143 load 0.038352 is 12.9% of average load 0.297061 LDB: Average compute 0.010202 is 3.4% of average load 0.297061 LDB: TIME 68994.3 LOAD: AVG 0.297061 MAX 0.318615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 68994.3 LOAD: AVG 0.297061 MAX 0.318615 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 68994.3 LOAD: AVG 0.297061 MAX 0.313003 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 68994.3 LDB: =============== DONE WITH MIGRATION ================ 68994.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49103000 124.529 -355.372 -150.833 -355.372 304.99 78.7148 -150.833 78.7148 308.209 GPRESSURE: 49103000 187.9 -322.483 -214.84 -351.086 394.526 140.367 -96.4304 31.475 197.707 PRESSAVG: 49103000 20.5676 47.3408 29.6117 47.3408 -5.93323 -33.9206 29.6117 -33.9206 22.226 GPRESSAVG: 49103000 21.7992 46.6862 29.862 49.4246 -5.42421 -34.3409 27.1327 -34.3635 23.2546 TIMING: 49103000 CPU: 68994.2, 0.00842562/step Wall: 68994.2, 0.00842562/step, 2.09938 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49103000 1868.4281 10342.8227 6875.6203 78.6289 -67622.2707 -557.2208 0.0000 0.0000 21915.0277 -27098.9639 309.6923 -49013.9916 -26927.8198 310.3715 245.9092 260.0442 311400.3236 12.2868 13.2099 PRESSURE: 49103500 -48.8608 -237.766 -92.4398 -237.766 21.1721 58.5226 -92.4398 58.5226 -110.879 GPRESSURE: 49103500 -118.052 -66.1712 -187.529 -301.091 46.5126 39.1723 53.4954 113.856 16.5885 PRESSAVG: 49103500 -58.7925 50.9628 1.01724 50.9628 42.3476 2.25417 1.01724 2.25417 14.7037 GPRESSAVG: 49103500 -57.7106 51.4416 1.31974 50.1753 42.21 0.944997 1.46028 4.02273 16.4328 TIMING: 49103500 CPU: 68998.4, 0.00838021/step Wall: 68998.4, 0.00838021/step, 2.08691 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49103500 1863.9891 10192.6796 6862.9386 82.3458 -67667.4902 -624.0826 0.0000 0.0000 22095.0956 -27194.5241 312.2370 -49289.6197 -27016.2004 310.5905 -46.1894 -18.3168 312193.3161 -0.5804 0.3107 PRESSURE: 49104000 563.773 224.81 -223.429 224.81 270.606 181.032 -223.429 181.032 328.089 GPRESSURE: 49104000 545.848 384.114 -274.119 108.206 221.753 307.885 -152.965 146.398 436.317 PRESSAVG: 49104000 -68.1645 104.149 -41.8205 104.149 39.0548 75.7218 -41.8205 75.7218 -27.3273 GPRESSAVG: 49104000 -67.9675 103.505 -40.9008 106.627 38.0826 75.7594 -40.8588 76.1033 -27.6383 TIMING: 49104000 CPU: 69002.6, 0.00836746/step Wall: 69002.6, 0.00836746/step, 2.08257 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49104000 1854.7442 10245.8096 6831.4772 78.7179 -67634.5011 -587.8559 0.0000 0.0000 21965.5764 -27246.0316 310.4067 -49211.6081 -27063.7336 310.6450 387.4894 401.3057 311571.4021 -18.8123 -19.1744 LDB: ============= START OF LOAD BALANCING ============== 69007.3 LDB: ============== END OF LOAD BALANCING =============== 69007.3 LDB: =============== DONE WITH MIGRATION ================ 69007.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69007.7 LDB: Largest compute 952 load 0.038486 is 13.0% of average load 0.296891 LDB: Average compute 0.010217 is 3.4% of average load 0.296891 LDB: TIME 69007.7 LOAD: AVG 0.296891 MAX 0.318248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69007.7 LOAD: AVG 0.296891 MAX 0.318248 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69007.7 LOAD: AVG 0.296891 MAX 0.313068 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69007.7 LDB: =============== DONE WITH MIGRATION ================ 69007.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49104500 -299.047 192.83 335.672 192.83 19.5187 5.94023 335.672 5.94023 -8.53148 GPRESSURE: 49104500 -298.455 447.288 313.921 59.6101 113.598 102.928 291.603 254.143 10.905 PRESSAVG: 49104500 -10.8551 102.516 -0.506278 102.516 5.23676 -38.2971 -0.506278 -38.2971 -9.78311 GPRESSAVG: 49104500 -11.6256 102.176 0.0592888 101.1 6.71943 -36.7397 -1.39181 -39.3865 -8.31695 TIMING: 49104500 CPU: 69006.8, 0.00841291/step Wall: 69006.8, 0.00841291/step, 2.09271 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49104500 1815.8751 10328.1744 6852.8657 81.8509 -67826.6914 -653.1046 0.0000 0.0000 22019.2171 -27381.8128 311.1647 -49401.0299 -27209.4659 310.1439 -96.0198 -57.9838 310882.6639 -5.1338 -4.4077 WRITING COORDINATES TO DCD FILE AT STEP 49105000 WRITING COORDINATES TO RESTART FILE AT STEP 49105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49105000 -421.266 90.7354 104.75 90.7354 -961.141 157.274 104.75 157.274 247.268 GPRESSURE: 49105000 -403.777 147.883 24.5444 151.932 -935.018 73.6373 -118.924 79.3448 225.566 PRESSAVG: 49105000 -30.5154 57.0002 13.5481 57.0002 -31.0868 27.5413 13.5481 27.5413 -9.67882 GPRESSAVG: 49105000 -32.2268 57.6375 13.072 58.1232 -32.8084 24.8903 15.4552 29.5668 -11.4333 TIMING: 49105000 CPU: 69011.2, 0.00883152/step Wall: 69011.2, 0.00883152/step, 2.19561 hours remaining, 3852.460938 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: 49105000 1927.3699 10378.6109 6846.0395 83.3912 -67765.0173 -689.9877 0.0000 0.0000 21882.8172 -27336.7764 309.2371 -49219.5936 -27161.6421 310.7910 -378.3797 -371.0765 311297.2521 -23.7603 -25.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49105000 PRESSURE: 49105500 -82.8423 -187.571 -35.3111 -187.571 154.618 132.013 -35.3111 132.013 -567.761 GPRESSURE: 49105500 -95.165 -170.453 -6.93418 -375.168 194.76 -29.1749 -85.036 319 -548.681 PRESSAVG: 49105500 40.4951 84.0908 28.6911 84.0908 -28.3356 72.7154 28.6911 72.7154 4.42372 GPRESSAVG: 49105500 40.922 84.1418 28.5469 82.658 -28.0016 72.4117 27.3461 75.1556 3.10106 TIMING: 49105500 CPU: 69015.5, 0.00845562/step Wall: 69015.5, 0.00845562/step, 2.10099 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49105500 1930.9333 10411.0972 6829.5334 70.9853 -67427.8035 -738.3346 0.0000 0.0000 21747.1355 -27176.4534 307.3198 -48923.5889 -27011.4103 310.5160 -165.3283 -149.6952 310452.3732 5.5278 5.3405 LDB: ============= START OF LOAD BALANCING ============== 69021.1 LDB: ============== END OF LOAD BALANCING =============== 69021.1 LDB: =============== DONE WITH MIGRATION ================ 69021.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69021.4 LDB: Largest compute 920 load 0.038492 is 13.0% of average load 0.296931 LDB: Average compute 0.010224 is 3.4% of average load 0.296931 LDB: TIME 69021.4 LOAD: AVG 0.296931 MAX 0.316477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69021.4 LOAD: AVG 0.296931 MAX 0.316477 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69021.4 LOAD: AVG 0.296931 MAX 0.313145 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69021.4 LDB: =============== DONE WITH MIGRATION ================ 69021.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49106000 -112.097 -157.02 80.7319 -157.02 127.52 -23.693 80.7319 -23.693 -160.173 GPRESSURE: 49106000 -72.2125 -212.834 227.308 -126.733 156.046 167.305 6.2926 -107.757 -221.511 PRESSAVG: 49106000 5.85258 68.069 -22.6917 68.069 17.1323 63.0315 -22.6917 63.0315 7.88625 GPRESSAVG: 49106000 6.02129 69.1442 -21.9883 70.1339 17.3225 62.1471 -23.893 61.7455 9.23617 TIMING: 49106000 CPU: 69019.7, 0.00845361/step Wall: 69019.7, 0.00845361/step, 2.09931 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49106000 1918.4593 10404.5224 6815.7786 80.0192 -67943.9722 -505.6292 0.0000 0.0000 22033.3654 -27197.4566 311.3646 -49230.8219 -27035.5702 310.8754 -48.2498 -45.8926 310613.3866 10.2904 10.8600 PRESSURE: 49106500 -102.436 127.121 99.5127 127.121 373.952 -237.177 99.5127 -237.177 900.504 GPRESSURE: 49106500 30.3087 -32.4759 -109.076 286.559 232.503 -401.524 82.347 -127.95 923.936 PRESSAVG: 49106500 -28.8558 75.1128 26.5783 75.1128 92.5012 -5.49823 26.5783 -5.49823 5.21587 GPRESSAVG: 49106500 -27.6747 74.0643 26.6745 74.7018 91.288 -5.45121 26.8886 -4.33724 5.23521 TIMING: 49106500 CPU: 69023.9, 0.00846573/step Wall: 69023.9, 0.00846573/step, 2.10115 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49106500 1841.1068 10288.6043 6838.4449 71.6599 -67704.9306 -588.5001 0.0000 0.0000 22047.6526 -27205.9621 311.5665 -49253.6147 -27035.1710 310.5947 390.6730 395.5826 310804.6320 22.9537 22.9495 PRESSURE: 49107000 80.8848 101.179 21.7777 101.179 130.819 221.092 21.7777 221.092 152.369 GPRESSURE: 49107000 98.4269 198.526 120.178 222.334 211.653 124.331 -155.952 151.393 169.699 PRESSAVG: 49107000 -25.8793 50.1738 28.3617 50.1738 -17.2319 37.0224 28.3617 37.0224 -15.1671 GPRESSAVG: 49107000 -26.7453 52.3177 28.7204 49.4388 -16.7183 36.5996 29.0495 36.1124 -14.1646 TIMING: 49107000 CPU: 69028.1, 0.00836378/step Wall: 69028.1, 0.00836378/step, 2.07468 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49107000 1800.4660 10269.1944 6868.7578 84.9012 -67706.4673 -527.6578 0.0000 0.0000 22066.0246 -27144.7811 311.8261 -49210.8058 -26977.4011 310.3008 121.3576 159.9263 311343.4348 -19.4261 -19.2094 PRESSURE: 49107500 -309.97 -264.902 82.7157 -264.902 25.8456 276.131 82.7157 276.131 -451.829 GPRESSURE: 49107500 -262.538 -323.281 13.5719 -52.3746 -50.3133 282.768 71.8137 270.574 -377.826 PRESSAVG: 49107500 -27.8216 27.5949 13.0308 27.5949 47.314 -0.512806 13.0308 -0.512806 11.9618 GPRESSAVG: 49107500 -27.9893 28.6925 14.0673 25.2706 47.2416 1.36272 13.3449 -0.116 11.6845 TIMING: 49107500 CPU: 69032.3, 0.00837241/step Wall: 69032.3, 0.00837241/step, 2.07566 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49107500 1869.3810 10322.0445 6845.9365 88.3309 -67576.8810 -672.6784 0.0000 0.0000 21787.8708 -27335.9955 307.8954 -49123.8663 -27159.1190 310.4932 -245.3178 -230.2260 311426.8668 10.4847 10.3122 LDB: ============= START OF LOAD BALANCING ============== 69034.5 LDB: ============== END OF LOAD BALANCING =============== 69034.5 LDB: =============== DONE WITH MIGRATION ================ 69034.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69034.9 LDB: Largest compute 2942 load 0.037636 is 12.6% of average load 0.297529 LDB: Average compute 0.010228 is 3.4% of average load 0.297529 LDB: TIME 69034.9 LOAD: AVG 0.297529 MAX 0.322837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69034.9 LOAD: AVG 0.297529 MAX 0.322837 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69034.9 LOAD: AVG 0.297529 MAX 0.313828 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69034.9 LDB: =============== DONE WITH MIGRATION ================ 69034.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49108000 94.0315 -13.4986 -211.996 -13.4986 406.126 140.422 -211.996 140.422 560.272 GPRESSURE: 49108000 39.0724 98.697 -142.324 148.548 453.933 93.634 -81.2672 87.0327 589.876 PRESSAVG: 49108000 3.30826 37.5061 -20.4746 37.5061 58.3725 -31.0778 -20.4746 -31.0778 -8.49907 GPRESSAVG: 49108000 3.45251 35.396 -20.0022 37.1343 55.9277 -31.1129 -21.3858 -30.7398 -10.1812 TIMING: 49108000 CPU: 69036.5, 0.00838139/step Wall: 69036.5, 0.00838139/step, 2.07672 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49108000 1844.6458 10375.9863 6818.2522 82.1425 -68175.3145 -288.4491 0.0000 0.0000 22044.6990 -27298.0378 311.5248 -49342.7368 -27130.7597 310.3543 353.4765 360.9606 310852.3332 17.7272 16.3997 PRESSURE: 49108500 -349.981 -2.14458 -172.654 -2.14458 -112.153 -24.5053 -172.654 -24.5053 18.0918 GPRESSURE: 49108500 -159.995 -136.095 -41.8386 -15.8218 -141.101 21.8296 -18.3598 107.559 -100.417 PRESSAVG: 49108500 -15.8723 32.4733 55.637 32.4733 26.6515 -44.058 55.637 -44.058 -11.3745 GPRESSAVG: 49108500 -15.8703 32.0338 54.7622 34.3349 26.9797 -45.2735 55.5781 -43.6747 -12.53 TIMING: 49108500 CPU: 69040.6, 0.00835434/step Wall: 69040.6, 0.00835434/step, 2.06886 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49108500 1857.0339 10509.0893 6832.4156 88.6404 -67842.9693 -563.5682 0.0000 0.0000 21935.0600 -27184.2983 309.9754 -49119.3583 -27015.4328 310.4050 -148.0142 -133.8375 311375.7787 -0.1984 -0.4735 PRESSURE: 49109000 -412.913 -398.041 -507.448 -398.041 66.8612 -347.551 -507.448 -347.551 -80.5151 GPRESSURE: 49109000 -381.778 -313.546 -413.188 -220.875 149.95 -323.426 -396.655 -419.614 -49.2686 PRESSAVG: 49109000 -78.5527 3.90314 37.7248 3.90314 50.7135 -60.6669 37.7248 -60.6669 -30.9089 GPRESSAVG: 49109000 -78.1944 3.98676 38.7142 3.58831 51.2915 -62.0139 38.5926 -61.3079 -31.1144 TIMING: 49109000 CPU: 69044.8, 0.00838417/step Wall: 69044.8, 0.00838417/step, 2.07508 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49109000 1907.1054 10329.2526 6825.5689 90.2707 -67529.0537 -688.1426 0.0000 0.0000 22016.0276 -27048.9712 311.1196 -49064.9987 -26875.4002 310.5689 -142.1890 -93.6987 310802.7763 -19.5827 -19.3391 LDB: ============= START OF LOAD BALANCING ============== 69047.9 LDB: ============== END OF LOAD BALANCING =============== 69047.9 LDB: =============== DONE WITH MIGRATION ================ 69047.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69048.3 LDB: Largest compute 952 load 0.036902 is 12.4% of average load 0.297851 LDB: Average compute 0.010202 is 3.4% of average load 0.297851 LDB: TIME 69048.3 LOAD: AVG 0.297851 MAX 0.321255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69048.3 LOAD: AVG 0.297851 MAX 0.321255 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69048.3 LOAD: AVG 0.297851 MAX 0.314133 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69048.3 LDB: =============== DONE WITH MIGRATION ================ 69048.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49109500 902.811 -62.5464 -166.209 -62.5464 367.341 -97.3721 -166.209 -97.3721 315.038 GPRESSURE: 49109500 843.959 -71.9219 -69.2207 162.714 396.008 -71.8199 -184.703 -58.7384 381.441 PRESSAVG: 49109500 -19.5048 46.0048 -10.315 46.0048 43.2587 -120.887 -10.315 -120.887 -16.4563 GPRESSAVG: 49109500 -19.7334 46.8673 -8.58525 43.5228 41.2363 -122.982 -10.8757 -122.691 -17.6665 TIMING: 49109500 CPU: 69049, 0.00837005/step Wall: 69049, 0.00837005/step, 2.07042 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49109500 1881.6495 10402.2805 6799.2355 84.5803 -67833.4318 -509.3166 0.0000 0.0000 21866.7565 -27308.2460 309.0102 -49175.0025 -27144.4518 311.2145 528.3968 540.4692 311363.9131 2.4326 1.2788 PRESSURE: 49110000 -391.785 -174.292 -169.113 -174.292 194.859 242.56 -169.113 242.56 382.847 GPRESSURE: 49110000 -135.401 -287.76 -28.3944 -39.2883 75.8791 133.666 -260.865 155.036 320.068 PRESSAVG: 49110000 -46.2991 19.0378 61.7811 19.0378 24.5445 -39.2268 61.7811 -39.2268 -7.1385 GPRESSAVG: 49110000 -45.6188 19.0515 62.3685 20.1801 25.6855 -40.076 61.1372 -39.2568 -7.60919 TIMING: 49110000 CPU: 69053.2, 0.00836505/step Wall: 69053.2, 0.00836505/step, 2.06803 hours remaining, 3852.460938 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: 49110000 1907.4851 10383.5324 6793.3187 78.7865 -67885.2901 -481.6166 0.0000 0.0000 21806.0360 -27397.7481 308.1521 -49203.7840 -27230.4972 310.0106 61.9736 86.8488 311857.2110 -9.6311 -9.1808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49110000 WRITING COORDINATES TO DCD FILE AT STEP 49110000 WRITING COORDINATES TO RESTART FILE AT STEP 49110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49110500 359.458 -61.6963 68.9604 -61.6963 180.605 -38.1536 68.9604 -38.1536 -31.314 GPRESSURE: 49110500 204.858 -20.6376 26.2102 -38.9773 362.918 166.012 157.081 79.6764 -58.9305 PRESSAVG: 49110500 -17.109 41.2665 0.982862 41.2665 -15.7983 -14.9862 0.982862 -14.9862 -7.92925 GPRESSAVG: 49110500 -19.5013 40.9647 -0.818087 37.8069 -15.8858 -15.8235 2.01654 -13.9923 -7.15807 TIMING: 49110500 CPU: 69057.4, 0.00844425/step Wall: 69057.4, 0.00844425/step, 2.08643 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49110500 1908.2391 10283.1622 6848.0748 83.1759 -68026.2564 -512.2217 0.0000 0.0000 21892.0263 -27523.7998 309.3673 -49415.8261 -27354.8552 310.0099 169.5829 169.6153 310639.2639 -13.6122 -14.1817 LDB: ============= START OF LOAD BALANCING ============== 69061.3 LDB: ============== END OF LOAD BALANCING =============== 69061.3 LDB: =============== DONE WITH MIGRATION ================ 69061.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69061.7 LDB: Largest compute 952 load 0.039767 is 13.4% of average load 0.296443 LDB: Average compute 0.010222 is 3.4% of average load 0.296443 LDB: TIME 69061.7 LOAD: AVG 0.296443 MAX 0.32222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69061.7 LOAD: AVG 0.296443 MAX 0.32222 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69061.7 LOAD: AVG 0.296443 MAX 0.311951 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69061.7 LDB: =============== DONE WITH MIGRATION ================ 69061.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49111000 -191.666 146.289 37.3544 146.289 279.59 214.093 37.3544 214.093 147.635 GPRESSURE: 49111000 -59.0869 192.313 17.5601 212.203 341.477 172.412 85.5383 178.696 11.9589 PRESSAVG: 49111000 -15.0699 61.7488 -25.3912 61.7488 6.50606 24.8529 -25.3912 24.8529 14.0441 GPRESSAVG: 49111000 -15.1081 61.8765 -25.9505 63.3453 6.20267 24.9413 -26.46 21.0938 13.592 TIMING: 49111000 CPU: 69061.6, 0.00837353/step Wall: 69061.6, 0.00837354/step, 2.0678 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49111000 1864.4030 10347.1623 6852.4047 77.6519 -67913.3471 -544.6283 0.0000 0.0000 22006.8279 -27309.5257 310.9896 -49316.3536 -27133.3408 309.4303 78.5198 98.1162 311153.0342 1.8268 1.5622 PRESSURE: 49111500 -139.612 -63.8408 106.924 -63.8408 -762.794 -23.5293 106.924 -23.5293 -716.881 GPRESSURE: 49111500 -234.153 -31.7912 -69.3952 -29.985 -612.995 -130.09 -72.0629 -235.454 -663.208 PRESSAVG: 49111500 -11.6799 9.5714 -30.6026 9.5714 9.95808 -48.7439 -30.6026 -48.7439 -8.88674 GPRESSAVG: 49111500 -11.164 10.2221 -31.2798 8.92459 8.76427 -49.6232 -32.727 -48.1426 -8.3025 TIMING: 49111500 CPU: 69065.8, 0.00838424/step Wall: 69065.8, 0.00838424/step, 2.06928 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49111500 1943.4794 10419.4391 6833.7090 80.5693 -67500.5550 -847.0292 0.0000 0.0000 21841.9103 -27228.4770 308.6591 -49070.3873 -27070.4778 310.3580 -539.7625 -503.4520 311205.9509 -3.5362 -3.5674 PRESSURE: 49112000 22.8703 195.857 -403.696 195.857 453.45 -60.7127 -403.696 -60.7127 -17.9506 GPRESSURE: 49112000 101.021 17.0463 -186.213 417.547 467.881 -16.6131 -434.105 -35.8583 -76.1933 PRESSAVG: 49112000 -40.7174 13.7399 32.3887 13.7399 54.4783 -8.69216 32.3887 -8.69216 17.1671 GPRESSAVG: 49112000 -40.3875 13.355 32.7976 13.243 55.0822 -8.18015 32.6815 -6.85082 17.8673 TIMING: 49112000 CPU: 69070, 0.0084243/step Wall: 69070, 0.0084243/step, 2.07799 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49112000 1854.7439 10307.1421 6826.3243 75.6606 -67878.0200 -473.7265 0.0000 0.0000 21753.0625 -27534.8132 307.4035 -49287.8757 -27363.8213 309.8117 152.7900 164.2362 311272.2481 10.3093 10.8540 LDB: ============= START OF LOAD BALANCING ============== 69074.8 LDB: ============== END OF LOAD BALANCING =============== 69074.8 LDB: =============== DONE WITH MIGRATION ================ 69074.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69075.1 LDB: Largest compute 90 load 0.036862 is 12.4% of average load 0.296754 LDB: Average compute 0.010202 is 3.4% of average load 0.296754 LDB: TIME 69075.1 LOAD: AVG 0.296754 MAX 0.321666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69075.1 LOAD: AVG 0.296754 MAX 0.321666 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69075.1 LOAD: AVG 0.296754 MAX 0.312869 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69075.1 LDB: =============== DONE WITH MIGRATION ================ 69075.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49112500 -305.306 58.4674 325.174 58.4674 -191.537 151.302 325.174 151.302 -2.04923 GPRESSURE: 49112500 -224.557 138.671 317.467 45.6018 -238.893 149.866 370.859 239.149 21.8229 PRESSAVG: 49112500 -29.2276 -37.1984 -27.2054 -37.1984 66.8893 23.7289 -27.2054 23.7289 -7.70124 GPRESSAVG: 49112500 -29.2286 -37.5196 -24.4363 -34.7983 66.661 23.2805 -26.0447 22.3848 -5.97386 TIMING: 49112500 CPU: 69074.2, 0.00842635/step Wall: 69074.2, 0.00842635/step, 2.07733 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49112500 1887.7078 10194.5415 6828.0580 91.6480 -67896.0650 -590.4747 0.0000 0.0000 22020.4118 -27464.1724 311.1816 -49484.5842 -27290.4012 309.0361 -166.2974 -147.2091 311872.7805 9.9868 10.4862 PRESSURE: 49113000 -55.7307 350.4 109.679 350.4 220.528 -418.524 109.679 -418.524 277.753 GPRESSURE: 49113000 98.1266 209.899 93.2749 445.733 161.891 -437.335 127.839 -432.981 234.227 PRESSAVG: 49113000 19.8417 -9.08699 -46.4562 -9.08699 -11.6163 -19.7966 -46.4562 -19.7966 26.0367 GPRESSAVG: 49113000 20.2652 -8.89064 -46.626 -10.7343 -9.71223 -18.8294 -47.0225 -20.786 26.7703 TIMING: 49113000 CPU: 69078.4, 0.00839482/step Wall: 69078.4, 0.00839482/step, 2.06839 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49113000 1902.6255 10470.2244 6914.5426 82.7840 -67983.3501 -442.2814 0.0000 0.0000 21893.0024 -27162.4524 309.3811 -49055.4548 -26992.5103 310.7332 147.5167 164.7481 312017.6972 11.4207 12.4411 PRESSURE: 49113500 -53.0753 -175.853 39.8154 -175.853 -125.686 47.996 39.8154 47.996 -216.219 GPRESSURE: 49113500 -39.0092 -354.213 79.7129 -129.466 -78.1456 23.9215 98.2236 16.2206 -242.488 PRESSAVG: 49113500 -10.1788 56.8189 21.7047 56.8189 31.6693 -30.5382 21.7047 -30.5382 -1.7207 GPRESSAVG: 49113500 -10.3135 57.4251 21.6156 55.4502 30.9024 -31.783 20.7726 -31.3294 -3.12744 TIMING: 49113500 CPU: 69082.7, 0.00848106/step Wall: 69082.7, 0.00848106/step, 2.08846 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49113500 1964.8214 10422.9355 6779.6855 70.3307 -67764.0958 -710.8654 0.0000 0.0000 21933.1248 -27304.0633 309.9481 -49237.1881 -27122.8447 310.6553 -131.6602 -119.8808 310889.3204 6.5899 5.8205 LDB: ============= START OF LOAD BALANCING ============== 69088.3 LDB: ============== END OF LOAD BALANCING =============== 69088.3 LDB: =============== DONE WITH MIGRATION ================ 69088.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69088.6 LDB: Largest compute 127 load 0.038102 is 12.8% of average load 0.296602 LDB: Average compute 0.010178 is 3.4% of average load 0.296602 LDB: TIME 69088.6 LOAD: AVG 0.296602 MAX 0.322517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69088.6 LOAD: AVG 0.296602 MAX 0.322517 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69088.6 LOAD: AVG 0.296602 MAX 0.312575 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69088.7 LDB: =============== DONE WITH MIGRATION ================ 69088.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49114000 -310.201 -34.0759 666.702 -34.0759 246.413 365.037 666.702 365.037 -222.007 GPRESSURE: 49114000 -191.62 -126.909 579.568 146.99 82.2437 475.542 408.5 336.063 -124.863 PRESSAVG: 49114000 -31.4508 28.8681 -15.1627 28.8681 43.7447 54.0459 -15.1627 54.0459 -6.91622 GPRESSAVG: 49114000 -29.6927 28.8196 -14.5912 27.7006 44.3682 56.4236 -15.5989 54.1147 -6.6261 TIMING: 49114000 CPU: 69086.9, 0.00849886/step Wall: 69086.9, 0.00849886/step, 2.09166 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49114000 1809.0077 10361.6197 6814.8237 77.2566 -67921.5609 -471.9590 0.0000 0.0000 21905.8507 -27424.9615 309.5626 -49330.8123 -27250.0747 310.5104 -95.2650 -78.0796 312453.1980 1.7926 2.6831 PRESSURE: 49114500 -294.457 -19.6976 -310.461 -19.6976 30.7365 74.1205 -310.461 74.1205 682.544 GPRESSURE: 49114500 -218.212 -21.1671 -403.072 -58.8847 33.3846 83.6048 -199.762 -23.3471 609.553 PRESSAVG: 49114500 -0.515488 25.0912 16.587 25.0912 4.67407 21.4193 16.587 21.4193 12.9442 GPRESSAVG: 49114500 -0.113068 25.8136 15.4318 26.3609 5.86897 20.3673 18.8678 23.2304 12.0898 TIMING: 49114500 CPU: 69091.1, 0.00842412/step Wall: 69091.1, 0.00842412/step, 2.0721 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49114500 1844.8322 10325.0006 6873.3084 95.9957 -68065.2158 -424.4274 0.0000 0.0000 21949.8916 -27400.6146 310.1850 -49350.5062 -27231.2230 309.8833 139.6078 141.5751 311275.2106 5.7009 5.9486 PRESSURE: 49115000 -260.892 -97.5018 -631.353 -97.5018 -288.94 292.677 -631.353 292.677 841.534 GPRESSURE: 49115000 -344.482 83.9522 -524.707 -10.5281 7.04959 489.556 -297.076 -93.4998 659.009 PRESSAVG: 49115000 -69.527 -26.4633 -0.711696 -26.4633 -18.073 35.4596 -0.711696 35.4596 -4.19722 GPRESSAVG: 49115000 -71.0554 -26.227 -0.257968 -27.5199 -16.4394 35.6126 0.248792 35.3086 -1.59043 TIMING: 49115000 CPU: 69095.4, 0.00843599/step Wall: 69095.4, 0.00843599/step, 2.07385 hours remaining, 3852.460938 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: 49115000 1895.4232 10481.9932 6836.2895 89.2240 -67464.4290 -778.7055 0.0000 0.0000 22000.2720 -26939.9325 310.8970 -48940.2045 -26773.1016 311.2952 97.2339 107.1925 311340.1176 -30.5991 -29.6951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49115000 WRITING COORDINATES TO DCD FILE AT STEP 49115000 WRITING COORDINATES TO RESTART FILE AT STEP 49115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49115500 -375.13 54.0861 -12.9254 54.0861 -120.702 141.724 -12.9254 141.724 -312.46 GPRESSURE: 49115500 -427.73 171.067 -20.3045 321.095 -83.6369 57.2562 -1.16203 -43.161 -243.965 PRESSAVG: 49115500 -30.6794 24.1427 -79.3193 24.1427 -39.1708 20.3751 -79.3193 20.3751 -11.7751 GPRESSAVG: 49115500 -32.1007 24.8357 -78.4215 25.0288 -39.4702 21.969 -80.4653 22.9101 -11.6608 TIMING: 49115500 CPU: 69099.6, 0.00843377/step Wall: 69099.6, 0.00843377/step, 2.07213 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49115500 1889.2068 10298.1308 6811.3826 90.9528 -67506.8379 -690.4361 0.0000 0.0000 21998.0766 -27109.5244 310.8659 -49107.6010 -26941.3257 311.0998 -269.4307 -251.7773 310834.6838 -27.2084 -27.7439 LDB: ============= START OF LOAD BALANCING ============== 69101.8 LDB: ============== END OF LOAD BALANCING =============== 69101.8 LDB: =============== DONE WITH MIGRATION ================ 69101.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69102.1 LDB: Largest compute 952 load 0.041336 is 13.9% of average load 0.296418 LDB: Average compute 0.010211 is 3.4% of average load 0.296418 LDB: TIME 69102.1 LOAD: AVG 0.296418 MAX 0.32077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69102.2 LOAD: AVG 0.296418 MAX 0.32077 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69102.2 LOAD: AVG 0.296418 MAX 0.312587 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69102.2 LDB: =============== DONE WITH MIGRATION ================ 69102.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49116000 -199.183 293.675 152.223 293.675 -373.866 -29.7772 152.223 -29.7772 -63.984 GPRESSURE: 49116000 -205.154 356.276 -72.1316 379.37 -277.481 -82.685 51.9073 -181.846 -78.0303 PRESSAVG: 49116000 -64.5244 5.61307 2.8758 5.61307 -31.52 26.9214 2.8758 26.9214 -4.87145 GPRESSAVG: 49116000 -65.1208 4.10973 2.61957 5.18839 -32.4372 26.4149 4.12288 25.0022 -5.06187 TIMING: 49116000 CPU: 69103.8, 0.00842785/step Wall: 69103.8, 0.00842785/step, 2.06951 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49116000 1871.3420 10392.6142 6800.9929 82.9010 -67694.1282 -669.5704 0.0000 0.0000 22149.1816 -27066.6669 313.0013 -49215.8485 -26886.6789 311.7172 -212.3442 -186.8883 311101.4180 -33.6386 -34.2066 PRESSURE: 49116500 357.798 237.325 595.512 237.325 -128.91 -281.745 595.512 -281.745 -169.889 GPRESSURE: 49116500 355.768 294.805 516.372 271.163 -95.3463 -231.492 494.082 -249.298 -253.751 PRESSAVG: 49116500 54.4544 41.8573 26.1279 41.8573 -41.073 18.3806 26.1279 18.3806 8.36526 GPRESSAVG: 49116500 53.6215 41.8481 26.1698 40.4031 -39.7532 18.414 26.0551 19.4292 10.0088 TIMING: 49116500 CPU: 69108, 0.00839507/step Wall: 69108, 0.00839507/step, 2.06029 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49116500 1794.8644 10333.5051 6845.9121 80.8528 -67827.9120 -611.3648 0.0000 0.0000 21966.2144 -27417.9279 310.4157 -49384.1423 -27243.7352 311.0632 19.6668 2.2236 310719.3038 7.2489 7.9590 PRESSURE: 49117000 474.079 304.895 -92.7504 304.895 491.925 -53.4231 -92.7504 -53.4231 -150.162 GPRESSURE: 49117000 645.333 290.623 -101.918 239.805 370.013 -157.29 -151.916 -29.2605 -156.759 PRESSAVG: 49117000 40.9731 45.514 15.892 45.514 -11.9226 -38.2807 15.892 -38.2807 12.2391 GPRESSAVG: 49117000 40.5862 45.703 16.884 47.2675 -10.6084 -40.151 17.7063 -36.3912 12.2051 TIMING: 49117000 CPU: 69112.2, 0.00835925/step Wall: 69112.2, 0.00835925/step, 2.05034 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49117000 1871.8757 10498.4054 6863.4196 82.8197 -67600.1402 -760.8046 0.0000 0.0000 21919.0349 -27125.3894 309.7490 -49044.4243 -26949.4614 310.8655 271.9470 286.1958 310697.0611 13.7632 14.0610 LDB: ============= START OF LOAD BALANCING ============== 69115.2 LDB: ============== END OF LOAD BALANCING =============== 69115.2 LDB: =============== DONE WITH MIGRATION ================ 69115.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69115.6 LDB: Largest compute 1998 load 0.036795 is 12.3% of average load 0.297952 LDB: Average compute 0.010211 is 3.4% of average load 0.297952 LDB: TIME 69115.6 LOAD: AVG 0.297952 MAX 0.323505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69115.6 LOAD: AVG 0.297952 MAX 0.323505 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69115.6 LOAD: AVG 0.297952 MAX 0.313728 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69115.6 LDB: =============== DONE WITH MIGRATION ================ 69115.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49117500 -249.344 12.516 -202.477 12.516 -564.952 71.8401 -202.477 71.8401 -711.042 GPRESSURE: 49117500 -429.837 37.708 -99.6403 86.6955 -588.983 -8.78012 -79.6021 196.112 -480.589 PRESSAVG: 49117500 39.7847 41.6229 -69.825 41.6229 -44.8896 11.7874 -69.825 11.7874 10.0533 GPRESSAVG: 49117500 36.0283 41.8632 -70.1558 39.8701 -44.7172 11.8817 -67.7618 11.384 10.4267 TIMING: 49117500 CPU: 69116.4, 0.00839853/step Wall: 69116.4, 0.00839853/step, 2.05881 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49117500 1876.8929 10424.2203 6775.2242 67.8874 -67492.1122 -881.7514 0.0000 0.0000 21984.7743 -27244.8645 310.6779 -49229.6388 -27066.7172 311.2802 -508.4459 -499.8030 313066.4333 1.6495 0.5792 PRESSURE: 49118000 393.054 -158.594 -170.959 -158.594 420.087 -41.4248 -170.959 -41.4248 197.288 GPRESSURE: 49118000 504.387 -250.287 -208.115 -123.576 300.697 0.143775 -102.898 -104.956 238.875 PRESSAVG: 49118000 -39.7013 -16.6758 -45.8412 -16.6758 -4.39142 29.5087 -45.8412 29.5087 -3.7273 GPRESSAVG: 49118000 -40.5982 -16.9853 -48.3339 -15.6341 -3.58548 31.0226 -45.6043 28.048 -5.88995 TIMING: 49118000 CPU: 69120.5, 0.00834486/step Wall: 69120.5, 0.00834486/step, 2.04449 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49118000 1809.5287 10354.4351 6824.8400 87.5098 -67951.7232 -557.5702 0.0000 0.0000 21896.1710 -27536.8088 309.4258 -49432.9799 -27362.7434 309.4820 336.8097 347.9862 311362.4616 -15.9400 -16.6912 PRESSURE: 49118500 -458.706 171.829 458.574 171.829 -415.454 -299.289 458.574 -299.289 -672.298 GPRESSURE: 49118500 -420.093 84.596 451.376 181.383 -340.907 -255.754 326.59 -186.591 -721.59 PRESSAVG: 49118500 24.8208 48.177 74.4694 48.177 -39.7844 43.4066 74.4694 43.4066 40.1135 GPRESSAVG: 49118500 24.4225 49.3027 74.6412 49.0126 -40.8925 41.0668 74.9874 44.3955 38.753 TIMING: 49118500 CPU: 69124.7, 0.0083589/step Wall: 69124.7, 0.0083589/step, 2.04677 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49118500 1884.7175 10403.9793 6890.3663 81.2910 -67591.8578 -926.5190 0.0000 0.0000 21808.0608 -27449.9620 308.1807 -49258.0229 -27289.2986 309.5409 -515.4858 -494.1964 310011.9433 8.3833 7.4276 LDB: ============= START OF LOAD BALANCING ============== 69128.6 LDB: ============== END OF LOAD BALANCING =============== 69128.6 LDB: =============== DONE WITH MIGRATION ================ 69128.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69129 LDB: Largest compute 132 load 0.036515 is 12.3% of average load 0.297704 LDB: Average compute 0.010229 is 3.4% of average load 0.297704 LDB: TIME 69129 LOAD: AVG 0.297704 MAX 0.321256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69129 LOAD: AVG 0.297704 MAX 0.321256 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69129 LOAD: AVG 0.297704 MAX 0.31289 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69129 LDB: =============== DONE WITH MIGRATION ================ 69129 Info: useSync: 1 useProxySync: 0 PRESSURE: 49119000 185.418 59.3995 -146.378 59.3995 335.153 194.363 -146.378 194.363 62.2028 GPRESSURE: 49119000 198.677 -79.9121 -253.352 -151.532 363.556 356.4 -98.5202 -36.007 116.844 PRESSAVG: 49119000 43.9623 9.85158 -13.4975 9.85158 -17.7574 -13.9811 -13.4975 -13.9811 15.5906 GPRESSAVG: 49119000 48.1121 11.3548 -14.1607 8.6749 -17.0588 -14.1309 -12.7291 -13.2709 17.0838 TIMING: 49119000 CPU: 69128.9, 0.00844389/step Wall: 69128.9, 0.00844388/step, 2.06641 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49119000 1880.4596 10349.7479 6824.5587 85.3797 -68019.5664 -577.5290 0.0000 0.0000 21968.6020 -27488.3475 310.4494 -49456.9496 -27319.6752 310.0951 194.2579 226.3592 310062.2171 13.9318 16.0457 PRESSURE: 49119500 315.309 203.575 -38.4963 203.575 -482.731 -101.943 -38.4963 -101.943 2.43878 GPRESSURE: 49119500 162.384 190.943 39.1952 155.266 -303.651 -210.465 9.93592 72.1677 92.229 PRESSAVG: 49119500 50.2239 15.1825 33.6782 15.1825 -18.8869 25.2983 33.6782 25.2983 -8.69321 GPRESSAVG: 49119500 49.5704 14.9589 36.6548 16.0865 -17.5095 25.0466 32.4007 24.2505 -7.16562 TIMING: 49119500 CPU: 69133.2, 0.00844292/step Wall: 69133.2, 0.00844292/step, 2.065 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49119500 1883.3735 10330.4682 6850.4947 90.0747 -67567.3976 -916.4917 0.0000 0.0000 21952.1219 -27377.3563 310.2165 -49329.4782 -27215.6674 309.8882 -54.9944 -16.3462 309379.9466 7.5479 8.2984 PRESSURE: 49120000 -60.5077 -294.126 60.5963 -294.126 -236.268 358.066 60.5963 358.066 -358.844 GPRESSURE: 49120000 -263.566 -336.142 126.27 -403.233 -151.13 271.859 110.065 310.497 -170.002 PRESSAVG: 49120000 -40.2607 43.1202 -14.2475 43.1202 83.0889 -26.6339 -14.2475 -26.6339 5.40745 GPRESSAVG: 49120000 -38.2492 41.5186 -14.5183 42.4789 83.1272 -27.4014 -13.5306 -26.2153 6.4245 TIMING: 49120000 CPU: 69137.4, 0.0084276/step Wall: 69137.4, 0.0084276/step, 2.06008 hours remaining, 3852.460938 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: 49120000 1863.7276 10419.7432 6875.5141 77.8562 -67655.3520 -756.3389 0.0000 0.0000 21862.5557 -27312.2942 308.9508 -49174.8498 -27140.0720 309.8732 -218.5397 -194.8990 310496.1410 16.0786 17.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49120000 WRITING COORDINATES TO DCD FILE AT STEP 49120000 WRITING COORDINATES TO RESTART FILE AT STEP 49120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 69142.2 LDB: ============== END OF LOAD BALANCING =============== 69142.2 LDB: =============== DONE WITH MIGRATION ================ 69142.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69142.5 LDB: Largest compute 952 load 0.041832 is 14.1% of average load 0.296561 LDB: Average compute 0.010185 is 3.4% of average load 0.296561 LDB: TIME 69142.5 LOAD: AVG 0.296561 MAX 0.322068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69142.5 LOAD: AVG 0.296561 MAX 0.322068 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69142.5 LOAD: AVG 0.296561 MAX 0.312689 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69142.5 LDB: =============== DONE WITH MIGRATION ================ 69142.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49120500 166.845 -251.224 -273.29 -251.224 -610.612 228.108 -273.29 228.108 -758.378 GPRESSURE: 49120500 -37.806 -132.901 -106.557 -294.834 -489.236 181.732 -233.314 438.166 -587.42 PRESSAVG: 49120500 27.8742 55.3622 50.1838 55.3622 -51.6025 2.9752 50.1838 2.9752 -3.55847 GPRESSAVG: 49120500 28.5276 58.0572 49.5207 53.0804 -52.1515 4.11214 49.8605 4.26557 -2.92199 TIMING: 49120500 CPU: 69141.6, 0.00848585/step Wall: 69141.6, 0.00848585/step, 2.07314 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49120500 1850.3625 10276.8245 6868.0635 85.8517 -67765.1819 -721.2456 0.0000 0.0000 21817.8387 -27587.4866 308.3189 -49405.3253 -27417.0770 309.1060 -400.7151 -371.4872 310680.7300 -9.0956 -8.8486 PRESSURE: 49121000 551.738 -344.757 -134.631 -344.757 96.4089 -274.917 -134.631 -274.917 225.96 GPRESSURE: 49121000 599.039 -367.182 -127.514 -351.381 165.817 -384.881 -70.2579 -311.995 198.63 PRESSAVG: 49121000 52.3739 25.665 91.7306 25.665 -6.70531 74.6505 91.7306 74.6505 16.0041 GPRESSAVG: 49121000 52.685 24.4371 92.7609 24.8925 -7.28056 74.5576 90.7774 74.0621 17.7808 TIMING: 49121000 CPU: 69145.8, 0.00841269/step Wall: 69145.8, 0.00841269/step, 2.0541 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49121000 1879.5793 10301.0098 6878.0163 83.5330 -67872.7580 -566.3755 0.0000 0.0000 21944.9482 -27352.0469 310.1151 -49296.9951 -27176.6586 308.6708 291.3690 321.1620 309883.6020 20.5575 21.0617 PRESSURE: 49121500 77.3298 31.6319 -211.814 31.6319 -522.41 348.546 -211.814 348.546 -593.872 GPRESSURE: 49121500 -78.8418 -179.585 -162.237 -4.96242 -372.982 202.127 -295.236 259.311 -515.026 PRESSAVG: 49121500 41.6247 16.3945 39.0232 16.3945 -2.1226 50.642 39.0232 50.642 20.0005 GPRESSAVG: 49121500 39.3349 14.9378 39.9219 17.5973 -1.4335 50.7185 39.5481 48.0237 20.7878 TIMING: 49121500 CPU: 69150, 0.00838243/step Wall: 69150, 0.00838243/step, 2.04555 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49121500 1884.8517 10353.8651 6846.7510 89.5997 -67429.3013 -874.4547 0.0000 0.0000 21873.8039 -27254.8846 309.1098 -49128.6885 -27092.6789 310.4069 -346.3176 -322.2833 310714.7535 19.8342 19.5631 LDB: ============= START OF LOAD BALANCING ============== 69155.6 LDB: ============== END OF LOAD BALANCING =============== 69155.6 LDB: =============== DONE WITH MIGRATION ================ 69155.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69155.9 LDB: Largest compute 952 load 0.040668 is 13.6% of average load 0.298089 LDB: Average compute 0.010276 is 3.4% of average load 0.298089 LDB: TIME 69155.9 LOAD: AVG 0.298089 MAX 0.326252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69156 LOAD: AVG 0.298089 MAX 0.326252 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69156 LOAD: AVG 0.298089 MAX 0.313557 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69156 LDB: =============== DONE WITH MIGRATION ================ 69156 Info: useSync: 1 useProxySync: 0 PRESSURE: 49122000 -378.376 44.9792 -45.1701 44.9792 294.599 127.619 -45.1701 127.619 -175.184 GPRESSURE: 49122000 -246.582 28.8983 43.3895 82.7347 167.943 189.894 -45.8403 164.511 -239.304 PRESSAVG: 49122000 -11.8323 2.02069 -29.7073 2.02069 74.1424 90.9408 -29.7073 90.9408 14.4028 GPRESSAVG: 49122000 -10.8001 4.17303 -28.2054 -0.795262 74.306 92.5126 -29.5734 91.4967 16.3837 TIMING: 49122000 CPU: 69154.2, 0.00843648/step Wall: 69154.2, 0.00843648/step, 2.05756 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49122000 1869.2325 10468.6579 6843.0082 100.0154 -67650.6527 -801.3255 0.0000 0.0000 21890.6299 -27280.4343 309.3475 -49171.0642 -27113.0559 310.4757 -86.3204 -105.9810 310073.9304 25.5710 26.6299 PRESSURE: 49122500 -877.229 -162.508 -183.023 -162.508 -412.183 331.739 -183.023 331.739 -528.555 GPRESSURE: 49122500 -698.881 -394.696 -91.2151 -300.897 -509.704 115.283 -103.173 484.945 -508.741 PRESSAVG: 49122500 -32.6587 -2.58574 6.26398 -2.58574 30.0552 33.3197 6.26398 33.3197 -5.17339 GPRESSAVG: 49122500 -32.9498 -2.756 3.89856 -4.0016 31.0546 34.1551 8.39255 32.6477 -5.02194 TIMING: 49122500 CPU: 69158.4, 0.00835723/step Wall: 69158.4, 0.00835723/step, 2.03708 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49122500 1918.2167 10323.7994 6832.2008 71.9131 -67445.9906 -964.1752 0.0000 0.0000 21952.8058 -27311.2300 310.2262 -49264.0359 -27138.6876 310.2035 -605.9891 -572.4421 310142.2215 -2.5923 -2.3057 PRESSURE: 49123000 280.838 233.694 -224.564 233.694 -102.719 496.395 -224.564 496.395 -132.405 GPRESSURE: 49123000 123.069 243.909 -90.3762 64.343 78.185 662.538 -302.048 227.105 -55.1917 PRESSAVG: 49123000 -23.1931 19.9643 -6.00496 19.9643 95.0343 103.194 -6.00496 103.194 -50.9181 GPRESSAVG: 49123000 -23.6693 20.0128 -5.49156 18.9987 93.8451 105.197 -7.84823 104.447 -51.1204 TIMING: 49123000 CPU: 69162.6, 0.00838046/step Wall: 69162.6, 0.00838046/step, 2.04157 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49123000 1844.5822 10468.2546 6841.8362 79.8162 -67750.7916 -718.1312 0.0000 0.0000 22108.2744 -27126.1591 312.4232 -49234.4335 -26953.9078 310.9052 15.2381 48.6874 309809.0422 6.9744 6.3518 PRESSURE: 49123500 245.171 207.86 -185.463 207.86 -131.479 343.884 -185.463 343.884 -166.977 GPRESSURE: 49123500 187.507 246.305 -246.335 191.629 -122.376 303.02 -125.513 344.257 -119.401 PRESSAVG: 49123500 -86.9704 -12.6168 -16.9229 -12.6168 58.1886 20.4974 -16.9229 20.4974 11.0162 GPRESSAVG: 49123500 -85.7715 -11.8551 -16.7924 -11.7411 59.1836 20.4601 -16.5925 22.7731 9.99385 TIMING: 49123500 CPU: 69166.8, 0.00842989/step Wall: 69166.8, 0.00842989/step, 2.05245 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49123500 1839.9385 10459.6632 6847.1553 86.5891 -67791.9231 -615.1218 0.0000 0.0000 21940.5439 -27233.1550 310.0529 -49173.6989 -27059.7178 310.8403 -17.7613 -18.0900 310292.0954 -5.9219 -5.5314 LDB: ============= START OF LOAD BALANCING ============== 69169 LDB: ============== END OF LOAD BALANCING =============== 69169 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69169 LDB: ============= START OF LOAD BALANCING ============== 69169.4 LDB: Largest compute 952 load 0.039554 is 13.3% of average load 0.297911 LDB: Average compute 0.010245 is 3.4% of average load 0.297911 LDB: TIME 69169.4 LOAD: AVG 0.297911 MAX 0.3249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69169.4 LOAD: AVG 0.297911 MAX 0.3249 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69169.4 LOAD: AVG 0.297911 MAX 0.31293 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69169.4 LDB: =============== DONE WITH MIGRATION ================ 69169.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49124000 -27.4481 -145.152 46.6296 -145.152 -471.301 -180.402 46.6296 -180.402 -646.007 GPRESSURE: 49124000 74.9237 -128.961 54.7826 -8.41238 -454.274 -286.71 -79.0475 8.95824 -672.189 PRESSAVG: 49124000 35.0566 52.9744 -21.138 52.9744 7.35688 8.78189 -21.138 8.78189 49.2084 GPRESSAVG: 49124000 34.9059 52.7195 -21.8201 54.0234 7.72506 9.2434 -21.144 8.57744 49.806 TIMING: 49124000 CPU: 69171, 0.00840839/step Wall: 69171, 0.00840839/step, 2.04604 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49124000 1921.5477 10445.7276 6854.6546 85.9106 -67658.8117 -716.9874 0.0000 0.0000 21979.1659 -27088.7925 310.5987 -49067.9585 -26917.3762 311.4909 -381.5853 -350.5129 311425.4915 30.5406 30.8123 PRESSURE: 49124500 1.37594 283.694 -265.749 283.694 -55.3131 5.9266 -265.749 5.9266 467.528 GPRESSURE: 49124500 -75.239 409.827 -192.046 176.381 202.757 74.307 -324.95 -69.3248 372.942 PRESSAVG: 49124500 54.0027 40.3874 48.003 40.3874 -57.8178 28.8495 48.003 28.8495 4.50795 GPRESSAVG: 49124500 55.6416 40.4414 49.8542 38.6785 -57.837 29.7794 47.7565 28.7086 2.91539 TIMING: 49124500 CPU: 69175.2, 0.00838214/step Wall: 69175.2, 0.00838214/step, 2.03849 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49124500 1861.6984 10289.1234 6875.2191 93.2484 -67824.6253 -599.6151 0.0000 0.0000 21906.5580 -27398.3931 309.5726 -49304.9510 -27214.9702 310.9344 137.8636 166.8198 310762.0688 0.2309 0.2400 PRESSURE: 49125000 -504.123 -37.1705 -21.8317 -37.1705 -322.556 62.0095 -21.8317 62.0095 275.681 GPRESSURE: 49125000 -586.011 -40.2509 -204.707 -80.1191 -123.087 -24.8236 60.9855 111.516 184.928 PRESSAVG: 49125000 -22.7511 42.5293 58.4758 42.5293 6.42986 40.3213 58.4758 40.3213 -10.0406 GPRESSAVG: 49125000 -20.7083 42.614 58.9977 43.5276 6.19789 42.3223 58.2143 39.0809 -10.1714 TIMING: 49125000 CPU: 69179.4, 0.00838209/step Wall: 69179.4, 0.0083821/step, 2.03731 hours remaining, 3852.460938 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: 49125000 1893.5701 10371.2731 6830.1632 83.3184 -67800.0690 -701.8596 0.0000 0.0000 21920.6624 -27402.9414 309.7719 -49323.6038 -27234.6084 310.6352 -183.6657 -174.7234 310387.4152 -8.7873 -8.2273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49125000 WRITING COORDINATES TO DCD FILE AT STEP 49125000 WRITING COORDINATES TO RESTART FILE AT STEP 49125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49125000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 69182.5 LDB: ============== END OF LOAD BALANCING =============== 69182.5 LDB: =============== DONE WITH MIGRATION ================ 69182.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69182.8 LDB: Largest compute 952 load 0.041159 is 13.8% of average load 0.298203 LDB: Average compute 0.010218 is 3.4% of average load 0.298203 LDB: TIME 69182.8 LOAD: AVG 0.298203 MAX 0.318365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69182.8 LOAD: AVG 0.298203 MAX 0.318365 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69182.8 LOAD: AVG 0.298203 MAX 0.314024 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69182.8 LDB: =============== DONE WITH MIGRATION ================ 69182.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49125500 51.2305 59.0634 26.9136 59.0634 347.173 36.885 26.9136 36.885 76.2041 GPRESSURE: 49125500 51.9591 7.31255 8.79683 190.111 331.872 -0.659416 -7.44096 -10.985 93.2829 PRESSAVG: 49125500 -9.11097 27.4923 -7.86521 27.4923 1.71406 -3.05803 -7.86521 -3.05803 -10.9319 GPRESSAVG: 49125500 -9.90651 27.931 -7.00091 28.3569 4.44807 -2.84893 -10.0683 -4.79908 -10.4564 TIMING: 49125500 CPU: 69183.6, 0.00838196/step Wall: 69183.6, 0.00838196/step, 2.03612 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49125500 1818.8644 10355.5038 6821.1796 78.3911 -68053.6150 -444.4825 0.0000 0.0000 21897.5270 -27526.6316 309.4450 -49424.1586 -27352.3917 309.5025 158.2026 159.0381 310072.6086 -6.1096 -5.3049 PRESSURE: 49126000 -156.884 -122.748 -514.577 -122.748 -101.09 464.642 -514.577 464.642 -98.9923 GPRESSURE: 49126000 -87.9507 -11.4387 -468.625 -326.35 -72.8736 469.854 -423.618 190.404 -133.282 PRESSAVG: 49126000 -42.4877 39.9397 30.2448 39.9397 50.1156 -42.7149 30.2448 -42.7149 7.85309 GPRESSAVG: 49126000 -41.3043 41.8995 30.4473 38.5073 49.8975 -43.5475 28.3432 -40.5599 6.52249 TIMING: 49126000 CPU: 69187.8, 0.00837446/step Wall: 69187.8, 0.00837446/step, 2.03313 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49126000 1832.1727 10361.4604 6926.6380 79.7285 -67646.4010 -716.7445 0.0000 0.0000 21951.3667 -27211.7791 310.2058 -49163.1458 -27024.8628 310.5727 -118.9889 -98.0355 310884.2678 5.1603 5.0386 PRESSURE: 49126500 -635.771 137.452 435.092 137.452 -963.141 70.0758 435.092 70.0758 -266.444 GPRESSURE: 49126500 -584.627 208.686 301.671 42.3629 -951.195 50.6037 357.791 -122.033 -306.151 PRESSAVG: 49126500 -8.56711 23.4331 67.0174 23.4331 16.4963 -65.8311 67.0174 -65.8311 23.302 GPRESSAVG: 49126500 -8.2857 23.0849 66.1062 23.8712 17.1239 -64.2986 68.7478 -67.36 23.8204 TIMING: 49126500 CPU: 69192, 0.00840272/step Wall: 69192, 0.00840272/step, 2.03883 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49126500 1841.4018 10262.4697 6889.4620 77.1638 -67850.9094 -558.7304 0.0000 0.0000 22055.0132 -27284.1292 311.6705 -49339.1425 -27098.0012 311.5387 -621.7855 -613.9911 312509.3505 10.4104 10.8862 LDB: ============= START OF LOAD BALANCING ============== 69195.9 LDB: ============== END OF LOAD BALANCING =============== 69195.9 LDB: =============== DONE WITH MIGRATION ================ 69195.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69196.2 LDB: Largest compute 128 load 0.038605 is 13.0% of average load 0.297288 LDB: Average compute 0.010212 is 3.4% of average load 0.297288 LDB: TIME 69196.2 LOAD: AVG 0.297288 MAX 0.325612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69196.2 LOAD: AVG 0.297288 MAX 0.325612 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69196.2 LOAD: AVG 0.297288 MAX 0.313578 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69196.2 LDB: =============== DONE WITH MIGRATION ================ 69196.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49127000 184.18 -222.761 -213.448 -222.761 293.485 -415.947 -213.448 -415.947 547.246 GPRESSURE: 49127000 191.935 -127.814 -7.70092 -356.961 263.91 -418.311 -175.514 -224.31 603.978 PRESSAVG: 49127000 -75.1587 49.9266 0.621931 49.9266 33.6847 -47.8269 0.621931 -47.8269 16.3822 GPRESSAVG: 49127000 -77.457 47.7701 1.15166 50.3169 33.0735 -49.7609 2.71258 -48.7087 17.9503 TIMING: 49127000 CPU: 69196.2, 0.00841439/step Wall: 69196.2, 0.00841439/step, 2.04049 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49127000 1863.7052 10439.1799 6894.0541 78.5367 -67843.3750 -576.5704 0.0000 0.0000 21915.8629 -27228.6066 309.7041 -49144.4694 -27057.5889 310.2937 341.6368 353.2742 310546.4353 -8.3640 -8.8111 PRESSURE: 49127500 -44.3247 -2.48364 140.978 -2.48364 350.517 451.977 140.978 451.977 -160.254 GPRESSURE: 49127500 123.408 22.1938 359.917 168.851 311.236 351.004 264.946 260.543 -151.213 PRESSAVG: 49127500 -60.9961 -14.9553 37.4941 -14.9553 97.7261 18.1649 37.4941 18.1649 24.4134 GPRESSAVG: 49127500 -61.7996 -13.9221 38.3664 -17.7951 97.2018 17.2902 37.4581 18.6721 22.309 TIMING: 49127500 CPU: 69200.4, 0.00834499/step Wall: 69200.4, 0.00834499/step, 2.0225 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49127500 1813.0341 10376.8863 6866.9559 75.6773 -67842.4159 -609.1155 0.0000 0.0000 21984.6491 -27334.3288 310.6762 -49318.9779 -27163.2754 310.5347 48.6461 94.4770 310861.8198 20.3812 19.2371 PRESSURE: 49128000 1.44156 20.49 -38.2304 20.49 202.119 287.883 -38.2304 287.883 161.823 GPRESSURE: 49128000 62.0721 112.8 67.2325 15.0333 345.114 257.861 -200.471 105.989 -3.69866 PRESSAVG: 49128000 -79.9677 -24.6977 37.5522 -24.6977 99.1713 1.7821 37.5522 1.7821 -14.5395 GPRESSAVG: 49128000 -80.4726 -27.0795 38.6983 -20.6989 98.8912 3.62689 34.3796 1.48196 -12.9478 TIMING: 49128000 CPU: 69204.5, 0.00835957/step Wall: 69204.5, 0.00835957/step, 2.02487 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49128000 1877.5116 10358.7144 6869.3890 80.2584 -67831.6595 -568.1048 0.0000 0.0000 21789.0234 -27424.8676 307.9117 -49213.8910 -27261.2535 309.8358 121.7946 134.4957 310453.5770 1.5547 1.8236 LDB: ============= START OF LOAD BALANCING ============== 69209.3 LDB: ============== END OF LOAD BALANCING =============== 69209.3 LDB: =============== DONE WITH MIGRATION ================ 69209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69209.6 LDB: Largest compute 952 load 0.039608 is 13.3% of average load 0.298428 LDB: Average compute 0.010236 is 3.4% of average load 0.298428 LDB: TIME 69209.6 LOAD: AVG 0.298428 MAX 0.319073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69209.7 LOAD: AVG 0.298428 MAX 0.319073 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69209.7 LOAD: AVG 0.298428 MAX 0.313884 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69209.7 LDB: =============== DONE WITH MIGRATION ================ 69209.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49128500 -314.949 -98.6761 159.185 -98.6761 749.542 -272.927 159.185 -272.927 124.585 GPRESSURE: 49128500 -216.363 37.4868 -19.472 -174.525 715.993 -216.683 -13.3941 -273.306 93.3829 PRESSAVG: 49128500 -54.3248 38.9383 67.6856 38.9383 70.9094 -5.31923 67.6856 -5.31923 -13.7706 GPRESSAVG: 49128500 -54.962 40.7834 65.9164 39.3298 70.306 -4.20033 68.2939 -5.07059 -14.0427 TIMING: 49128500 CPU: 69208.8, 0.00843838/step Wall: 69208.8, 0.00843838/step, 2.04279 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49128500 1834.4306 10409.3887 6843.0335 69.5724 -67978.0055 -648.6383 0.0000 0.0000 21949.3017 -27520.9170 310.1767 -49470.2187 -27353.4804 309.4545 186.3928 197.6712 309634.7568 0.9380 0.4338 PRESSURE: 49129000 -86.8264 -370.68 -71.0034 -370.68 -403.686 609.527 -71.0034 609.527 -187.501 GPRESSURE: 49129000 -105.16 -271.086 -29.3662 -232.878 -366.661 685.457 -235.376 606.97 -130.73 PRESSAVG: 49129000 -28.7163 35.1537 -30.3067 35.1537 -30.8545 47.9642 -30.3067 47.9642 20.7538 GPRESSAVG: 49129000 -30.0227 34.8692 -30.0887 34.5748 -31.0252 47.915 -28.8114 49.4094 18.2776 TIMING: 49129000 CPU: 69212.9, 0.00836387/step Wall: 69212.9, 0.00836387/step, 2.02359 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49129000 1873.4327 10288.6801 6892.2719 81.3703 -67651.6709 -729.5026 0.0000 0.0000 22154.9478 -27090.4707 313.0828 -49245.4185 -26917.8815 310.6351 -226.0046 -200.8503 311408.0545 -12.9390 -14.2568 PRESSURE: 49129500 -280.193 -126.949 -326.724 -126.949 -430.25 -210.514 -326.724 -210.514 431.391 GPRESSURE: 49129500 -292.614 -122.711 -365.346 -258.26 -313.778 -337.737 -186.487 -194.225 378.405 PRESSAVG: 49129500 1.38744 3.80566 -25.4073 3.80566 52.0818 -26 -25.4073 -26 11.662 GPRESSAVG: 49129500 1.59899 3.34846 -27.4604 2.72292 52.0055 -24.9053 -23.6817 -26.3851 12.5976 TIMING: 49129500 CPU: 69217.1, 0.0084189/step Wall: 69217.1, 0.0084189/step, 2.03574 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49129500 1849.7647 10362.0811 6818.7974 83.4888 -67852.1463 -655.0978 0.0000 0.0000 21883.7018 -27509.4102 309.2496 -49393.1120 -27325.1924 310.3206 -93.0173 -75.9954 310548.2486 21.7104 22.0674 LDB: ============= START OF LOAD BALANCING ============== 69222.7 LDB: ============== END OF LOAD BALANCING =============== 69222.7 LDB: =============== DONE WITH MIGRATION ================ 69222.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69223.1 LDB: Largest compute 952 load 0.039794 is 13.4% of average load 0.296964 LDB: Average compute 0.010209 is 3.4% of average load 0.296964 LDB: TIME 69223.1 LOAD: AVG 0.296964 MAX 0.32063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69223.1 LOAD: AVG 0.296964 MAX 0.32063 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69223.1 LOAD: AVG 0.296964 MAX 0.31306 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69223.1 LDB: =============== DONE WITH MIGRATION ================ 69223.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49130000 WRITING COORDINATES TO RESTART FILE AT STEP 49130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49130000 227.087 295.676 251.926 295.676 45.0668 -109.633 251.926 -109.633 70.0466 GPRESSURE: 49130000 366.42 464.374 163.333 264.3 5.8576 -86.3286 291.236 -125.979 38.5347 PRESSAVG: 49130000 13.2795 20.8313 19.2437 20.8313 9.91324 -5.94766 19.2437 -5.94766 19.9225 GPRESSAVG: 49130000 11.8285 21.3948 20.1797 20.7954 9.31331 -4.59624 21.6263 -8.34778 20.8697 TIMING: 49130000 CPU: 69221.4, 0.00852915/step Wall: 69221.4, 0.00852915/step, 2.06121 hours remaining, 3852.460938 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: 49130000 1876.6369 10327.4260 6833.4761 77.1339 -67979.7417 -549.7075 0.0000 0.0000 21931.1863 -27483.5899 309.9207 -49414.7762 -27307.4081 309.0031 114.0667 136.9375 311310.9199 14.3717 14.0039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49130000 PRESSURE: 49130500 -314.64 175.609 92.8568 175.609 -191.767 195.506 92.8568 195.506 649.683 GPRESSURE: 49130500 -56.5939 34.9271 30.24 -88.1209 -176.268 163.549 186.698 348.905 501.485 PRESSAVG: 49130500 -87.1358 47.1086 -25.4624 47.1086 16.6393 55.8198 -25.4624 55.8198 -4.46108 GPRESSAVG: 49130500 -85.9227 49.1136 -22.9786 48.0821 17.5001 56.1427 -23.6584 53.5779 -4.66389 TIMING: 49130500 CPU: 69225.6, 0.00833273/step Wall: 69225.6, 0.00833273/step, 2.01259 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49130500 1838.6341 10448.8943 6877.5823 87.3165 -67958.6422 -521.1917 0.0000 0.0000 22059.5111 -27167.8956 311.7341 -49227.4067 -26989.3915 309.5754 47.7584 89.5413 311162.9786 -24.9858 -24.3622 PRESSURE: 49131000 -322.373 20.4832 80.2126 20.4832 -502.447 -226.166 80.2126 -226.166 60.9843 GPRESSURE: 49131000 -164.926 -159.847 -25.9747 184.915 -451.888 -67.1116 111.716 -117.012 -19.1351 PRESSAVG: 49131000 56.2118 35.7954 33.1485 35.7954 -34.4393 -44.2853 33.1485 -44.2853 -17.6096 GPRESSAVG: 49131000 55.865 37.7612 33.0274 35.8171 -36.6148 -44.168 31.9681 -44.4215 -16.5013 TIMING: 49131000 CPU: 69229.8, 0.00837841/step Wall: 69229.8, 0.00837841/step, 2.02246 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49131000 1858.4960 10370.3417 6895.9955 84.3089 -67585.2685 -788.8723 0.0000 0.0000 21819.5355 -27345.4631 308.3429 -49164.9986 -27180.2281 311.1193 -254.6119 -211.9828 310809.1566 1.3876 0.9163 PRESSURE: 49131500 96.3563 -12.9886 -235.667 -12.9886 96.9633 -138.901 -235.667 -138.901 482.686 GPRESSURE: 49131500 155.252 -8.0795 -71.582 -120.526 177.298 -135.274 -342.355 -106.959 377.594 PRESSAVG: 49131500 -22.6782 69.3613 9.3052 69.3613 26.721 -12.6179 9.3052 -12.6179 10.1136 GPRESSAVG: 49131500 -22.27 68.659 9.0647 69.917 26.0087 -12.4801 10.246 -14.177 7.20425 TIMING: 49131500 CPU: 69233.9, 0.00834249/step Wall: 69233.9, 0.00834249/step, 2.01263 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49131500 1870.2311 10365.6783 6844.6317 81.0797 -68255.9190 -332.4398 0.0000 0.0000 22189.0777 -27237.6602 313.5651 -49426.7379 -27069.9306 310.0283 225.3351 236.7147 310441.8710 4.7188 3.6477 LDB: ============= START OF LOAD BALANCING ============== 69236.2 LDB: ============== END OF LOAD BALANCING =============== 69236.2 LDB: =============== DONE WITH MIGRATION ================ 69236.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69236.5 LDB: Largest compute 130 load 0.038058 is 12.8% of average load 0.297607 LDB: Average compute 0.010214 is 3.4% of average load 0.297607 LDB: TIME 69236.5 LOAD: AVG 0.297607 MAX 0.320331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69236.5 LOAD: AVG 0.297607 MAX 0.320331 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69236.5 LOAD: AVG 0.297607 MAX 0.313452 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69236.5 LDB: =============== DONE WITH MIGRATION ================ 69236.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49132000 -318.111 326.186 -195.021 326.186 243.169 -207.675 -195.021 -207.675 92.8295 GPRESSURE: 49132000 -234.348 97.4053 -252.503 197.941 225.459 -315.267 -191.018 -236.16 59.4731 PRESSAVG: 49132000 13.2209 40.4213 42.7325 40.4213 4.7122 20.1742 42.7325 20.1742 8.26533 GPRESSAVG: 49132000 12.0663 40.7855 40.924 41.1659 3.42168 20.7322 43.3249 19.5943 8.67273 TIMING: 49132000 CPU: 69238.2, 0.00842563/step Wall: 69238.2, 0.00842563/step, 2.03151 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49132000 1893.6416 10267.7488 6828.1941 84.6242 -67984.9174 -479.4509 0.0000 0.0000 21839.4605 -27550.6991 308.6244 -49390.1596 -27371.3617 309.7290 5.9624 16.8613 310138.4153 8.7328 8.0536 PRESSURE: 49132500 152.291 84.6837 -142.019 84.6837 -165.913 172.433 -142.019 172.433 -357.965 GPRESSURE: 49132500 127.549 46.0519 -184.223 20.2926 -189.279 13.6931 -243.636 257.757 -250.386 PRESSAVG: 49132500 -61.423 43.5658 -68.0718 43.5658 89.7731 -10.5242 -68.0718 -10.5242 0.533412 GPRESSAVG: 49132500 -59.4295 43.8869 -65.3929 43.4429 88.3772 -10.4299 -68.6944 -11.2675 0.51952 TIMING: 49132500 CPU: 69242.4, 0.00840497/step Wall: 69242.4, 0.00840497/step, 2.02536 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49132500 1828.2232 10307.7906 6841.4318 78.8828 -67916.3658 -614.5304 0.0000 0.0000 21832.6066 -27641.9612 308.5276 -49474.5678 -27471.3945 308.1052 -123.8623 -104.0386 310421.9112 9.6279 9.8224 PRESSURE: 49133000 -256.513 26.7175 -132.085 26.7175 -170.338 -11.0337 -132.085 -11.0337 -81.4781 GPRESSURE: 49133000 -200.792 117.983 -199.886 -165.01 -144.865 -228.011 -75.4093 -71.2732 -113.344 PRESSAVG: 49133000 -11.4007 44.6893 -5.68585 44.6893 5.39291 -24.5148 -5.68585 -24.5148 1.44102 GPRESSAVG: 49133000 -13.1193 43.9723 -7.01331 43.5786 6.00507 -24.0261 -4.84412 -25.5042 1.39719 TIMING: 49133000 CPU: 69246.6, 0.00843603/step Wall: 69246.6, 0.00843603/step, 2.03168 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49133000 1884.7757 10254.6619 6827.2709 84.9100 -67847.1309 -661.0555 0.0000 0.0000 21929.9701 -27526.5978 309.9035 -49456.5680 -27357.1150 309.1109 -169.4431 -153.0003 310238.1980 -1.5223 -1.9057 LDB: ============= START OF LOAD BALANCING ============== 69249.6 LDB: ============== END OF LOAD BALANCING =============== 69249.6 LDB: =============== DONE WITH MIGRATION ================ 69249.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69250 LDB: Largest compute 952 load 0.039458 is 13.2% of average load 0.298679 LDB: Average compute 0.010264 is 3.4% of average load 0.298679 LDB: TIME 69250 LOAD: AVG 0.298679 MAX 0.319235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69250 LOAD: AVG 0.298679 MAX 0.319235 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69250 LOAD: AVG 0.298679 MAX 0.315018 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69250 LDB: =============== DONE WITH MIGRATION ================ 69250 Info: useSync: 1 useProxySync: 0 PRESSURE: 49133500 324.95 -160.432 11.326 -160.432 498.186 314.791 11.326 314.791 663.137 GPRESSURE: 49133500 311.531 -122.433 28.3291 -109.328 390.252 89.8301 1.69108 442.821 848.059 PRESSAVG: 49133500 55.4338 48.2262 -17.4563 48.2262 -11.6802 21.1844 -17.4563 21.1844 16.9002 GPRESSAVG: 49133500 55.9434 47.5236 -18.6547 46.0244 -12.8577 20.7187 -17.1904 20.5979 17.3617 TIMING: 49133500 CPU: 69250.8, 0.00842957/step Wall: 69250.8, 0.00842956/step, 2.02895 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49133500 1858.1017 10398.9421 6848.9989 87.5762 -68179.0468 -394.9248 0.0000 0.0000 21853.4038 -27526.9488 308.8215 -49380.3526 -27359.9058 309.9198 495.4245 516.6139 309081.2582 20.2180 20.1491 PRESSURE: 49134000 -451.258 172.582 467.74 172.582 -633.267 -103.241 467.74 -103.241 -51.0166 GPRESSURE: 49134000 -379.333 341.089 365.339 141.846 -458.876 48.4093 464.316 -144.683 -196.148 PRESSAVG: 49134000 9.57481 46.5151 31.7965 46.5151 1.65088 -3.0694 31.7965 -3.0694 6.42764 GPRESSAVG: 49134000 9.3897 45.0159 32.8636 47.9627 1.16092 -0.541969 31.4284 -1.56213 6.82459 TIMING: 49134000 CPU: 69255, 0.00837403/step Wall: 69255, 0.00837403/step, 2.01442 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49134000 1924.1712 10398.4964 6869.9470 96.5729 -68027.8270 -589.1989 0.0000 0.0000 21790.7854 -27537.0531 307.9366 -49327.8385 -27369.6470 309.5773 -378.5138 -344.7857 309563.8165 5.8844 5.7917 PRESSURE: 49134500 -132.951 -223.376 -62.3866 -223.376 245.107 -46.8087 -62.3866 -46.8087 -526.063 GPRESSURE: 49134500 13.1567 -228.119 55.5138 -198.815 -9.94954 -63.2472 -115.684 -308.948 -401.062 PRESSAVG: 49134500 40.6945 19.5323 -12.0043 19.5323 -69.9132 5.01423 -12.0043 5.01423 21.4066 GPRESSAVG: 49134500 40.4941 21.5832 -10.0005 18.2841 -69.1033 5.32368 -10.5823 4.70894 21.1613 TIMING: 49134500 CPU: 69259.2, 0.00835684/step Wall: 69259.2, 0.00835684/step, 2.00912 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49134500 1870.8452 10337.3516 6873.6089 80.9419 -67879.3242 -645.7692 0.0000 0.0000 21931.0366 -27431.3092 309.9186 -49362.3458 -27260.0536 308.9320 -137.9688 -132.6182 309778.8517 -2.6040 -2.4826 LDB: ============= START OF LOAD BALANCING ============== 69263.1 LDB: ============== END OF LOAD BALANCING =============== 69263.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69263.1 LDB: ============= START OF LOAD BALANCING ============== 69263.4 LDB: Largest compute 2950 load 0.037975 is 12.8% of average load 0.297135 LDB: Average compute 0.010214 is 3.4% of average load 0.297135 LDB: TIME 69263.4 LOAD: AVG 0.297135 MAX 0.322186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69263.4 LOAD: AVG 0.297135 MAX 0.322186 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69263.4 LOAD: AVG 0.297135 MAX 0.313383 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69263.4 LDB: =============== DONE WITH MIGRATION ================ 69263.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49135000 -279.228 -209.284 157.442 -209.284 288.194 -32.7478 157.442 -32.7478 656.847 GPRESSURE: 49135000 -178.946 -102.774 222.193 -141.267 403.604 -113.278 336.993 -77.5787 467.854 PRESSAVG: 49135000 69.1036 36.3056 90.0334 36.3056 -9.26992 -10.196 90.0334 -10.196 23.5064 GPRESSAVG: 49135000 69.0206 36.4518 90.1162 37.0753 -9.2404 -10.1728 90.062 -8.8028 23.0955 TIMING: 49135000 CPU: 69263.4, 0.00841731/step Wall: 69263.4, 0.00841731/step, 2.02249 hours remaining, 3852.460938 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: 49135000 1858.4022 10359.4914 6884.6881 79.0923 -67870.0823 -582.1231 0.0000 0.0000 22018.3435 -27252.1880 311.1523 -49270.5315 -27083.0388 309.5278 221.9379 230.8371 311347.0355 27.7800 27.6252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49135000 WRITING COORDINATES TO DCD FILE AT STEP 49135000 WRITING COORDINATES TO RESTART FILE AT STEP 49135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49135500 318.161 18.4423 9.64059 18.4423 267.447 -194.18 9.64059 -194.18 -1072.84 GPRESSURE: 49135500 133.215 84.5929 67.2897 155.969 238.578 -108.178 -12.5638 -202.21 -828.922 PRESSAVG: 49135500 34.2799 55.6155 28.8338 55.6155 -11.7426 43.9407 28.8338 43.9407 9.01974 GPRESSAVG: 49135500 34.0188 58.6743 29.6619 56.7814 -10.74 44.6537 26.0188 44.674 7.9757 TIMING: 49135500 CPU: 69267.6, 0.00838772/step Wall: 69267.6, 0.00838772/step, 2.01422 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49135500 1855.5703 10440.3916 6816.9043 79.0507 -67874.2432 -566.1697 0.0000 0.0000 21932.3715 -27316.1244 309.9374 -49248.4959 -27145.8571 310.1266 -162.4120 -152.3761 310086.4189 10.5190 10.4182 PRESSURE: 49136000 334.556 -341.426 -60.7002 -341.426 69.8381 96.2325 -60.7002 96.2325 294.091 GPRESSURE: 49136000 402.358 -301.761 -34.9321 -374.412 100.041 190.49 -328.554 110.978 198.395 PRESSAVG: 49136000 -36.1905 -13.0775 -42.9804 -13.0775 13.5927 2.11146 -42.9804 2.11146 -1.30899 GPRESSAVG: 49136000 -34.8875 -15.0471 -43.0706 -15.7141 14.205 2.6402 -41.5308 1.75203 -1.71913 TIMING: 49136000 CPU: 69271.8, 0.00841582/step Wall: 69271.8, 0.00841582/step, 2.0198 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49136000 1845.2700 10373.7799 6844.7081 79.4573 -67533.4826 -740.4249 0.0000 0.0000 21883.0807 -27247.6114 309.2409 -49130.6922 -27087.0487 310.0279 232.8286 233.5980 309334.4685 -7.9689 -7.4672 LDB: ============= START OF LOAD BALANCING ============== 69276.5 LDB: ============== END OF LOAD BALANCING =============== 69276.5 LDB: =============== DONE WITH MIGRATION ================ 69276.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69276.8 LDB: Largest compute 130 load 0.039298 is 13.2% of average load 0.298014 LDB: Average compute 0.010230 is 3.4% of average load 0.298014 LDB: TIME 69276.8 LOAD: AVG 0.298014 MAX 0.319615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69276.8 LOAD: AVG 0.298014 MAX 0.319615 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69276.8 LOAD: AVG 0.298014 MAX 0.313891 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69276.9 LDB: =============== DONE WITH MIGRATION ================ 69276.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49136500 -394.557 407.654 -148.124 407.654 -606.918 -330.574 -148.124 -330.574 39.5119 GPRESSURE: 49136500 -393.593 327.683 -324.997 248.868 -534.507 -121.221 -170.786 -65.7493 4.69007 PRESSAVG: 49136500 -29.2492 41.2789 -3.49904 41.2789 48.3519 16.8474 -3.49904 16.8474 4.51101 GPRESSAVG: 49136500 -28.4601 42.3811 -3.51118 41.4823 48.9577 17.8353 -5.44279 16.2711 5.41351 TIMING: 49136500 CPU: 69276, 0.00841043/step Wall: 69276, 0.00841043/step, 2.01733 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49136500 1892.0748 10339.2274 6909.1546 79.8136 -67450.9477 -868.7818 0.0000 0.0000 22008.0949 -27091.3641 311.0075 -49099.4591 -26914.1848 310.5352 -320.6545 -307.8034 311110.7191 7.8712 8.6371 PRESSURE: 49137000 -362.784 -7.40923 -213.963 -7.40923 -541.911 158.728 -213.963 158.728 -378.078 GPRESSURE: 49137000 -317.336 -168.191 -174.101 -66.1772 -541.77 180.961 -119.935 157.392 -400.704 PRESSAVG: 49137000 -2.82828 21.8568 -50.1011 21.8568 13.9533 69.919 -50.1011 69.919 61.6548 GPRESSAVG: 49137000 -4.67057 21.2279 -50.1956 21.7532 15.2427 69.8591 -50.8741 68.0314 61.6086 TIMING: 49137000 CPU: 69280.2, 0.00841656/step Wall: 69280.2, 0.00841656/step, 2.01764 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49137000 1857.0076 10240.4320 6873.8354 82.8260 -67861.3776 -677.9376 0.0000 0.0000 22067.2520 -27417.9622 311.8435 -49485.2142 -27247.2695 310.6171 -427.5910 -419.9366 309881.5416 24.2599 24.0602 PRESSURE: 49137500 257.713 76.0094 124.325 76.0094 -163.742 -381.996 124.325 -381.996 -28.5808 GPRESSURE: 49137500 246.066 47.0497 -0.201292 72.0121 -111.116 -263.87 -155.274 -482.443 -11.3874 PRESSAVG: 49137500 2.44009 30.8306 76.4722 30.8306 -36.0928 -51.0735 76.4722 -51.0735 5.53254 GPRESSAVG: 49137500 4.46539 31.4332 76.935 30.7236 -35.8729 -51.616 77.1807 -48.5863 4.20021 TIMING: 49137500 CPU: 69284.4, 0.00847166/step Wall: 69284.4, 0.00847166/step, 2.02967 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49137500 1855.3997 10352.6624 6867.4488 83.9189 -67743.3373 -743.2864 0.0000 0.0000 21878.3262 -27448.8677 309.1737 -49327.1939 -27281.4407 309.6045 21.7969 41.1874 308657.8789 -9.3734 -9.0691 LDB: ============= START OF LOAD BALANCING ============== 69290 LDB: ============== END OF LOAD BALANCING =============== 69290 LDB: =============== DONE WITH MIGRATION ================ 69290 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69290.3 LDB: Largest compute 952 load 0.040653 is 13.7% of average load 0.296254 LDB: Average compute 0.010193 is 3.4% of average load 0.296254 LDB: TIME 69290.3 LOAD: AVG 0.296254 MAX 0.31936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69290.3 LOAD: AVG 0.296254 MAX 0.31936 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69290.3 LOAD: AVG 0.296254 MAX 0.312013 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69290.3 LDB: =============== DONE WITH MIGRATION ================ 69290.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49138000 313.45 -61.149 292.401 -61.149 -228.901 516.344 292.401 516.344 -192.59 GPRESSURE: 49138000 211.486 8.05396 189.454 -222.939 -95.9263 444.727 273.652 469.704 -174.041 PRESSAVG: 49138000 88.8373 52.9953 -68.4204 52.9953 -129.431 -0.959707 -68.4204 -0.959707 10.6204 GPRESSAVG: 49138000 88.9467 52.9016 -71.3384 52.9436 -128.529 -0.71528 -67.2392 0.985573 11.2513 TIMING: 49138000 CPU: 69288.6, 0.00842105/step Wall: 69288.6, 0.00842105/step, 2.01637 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49138000 1868.9376 10341.5453 6877.9488 77.1746 -67884.2386 -615.1574 0.0000 0.0000 22069.1154 -27264.6743 311.8698 -49333.7897 -27097.3595 310.1343 -36.0133 -19.4938 310079.1980 -9.9911 -9.4438 PRESSURE: 49138500 380.824 -293.585 315.785 -293.585 357.372 21.7141 315.785 21.7141 -256.829 GPRESSURE: 49138500 372.017 -213.129 422.952 -321.414 414.435 -73.0793 -34.5628 113.826 -277.364 PRESSAVG: 49138500 52.0154 36.3436 -30.636 36.3436 -69.1569 63.2922 -30.636 63.2922 32.8619 GPRESSAVG: 49138500 52.4404 35.0799 -32.2395 35.2033 -69.2692 65.4261 -30.6081 62.5613 33.7998 TIMING: 49138500 CPU: 69292.9, 0.00846389/step Wall: 69292.9, 0.00846389/step, 2.02546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49138500 1919.6066 10391.8545 6927.7065 79.2827 -68162.1649 -388.3223 0.0000 0.0000 21908.0919 -27323.9450 309.5943 -49232.0369 -27149.1649 310.8813 160.4554 169.6958 310020.0160 5.2401 5.6570 PRESSURE: 49139000 184.942 453.634 -92.1032 453.634 280.314 -259.392 -92.1032 -259.392 -72.3863 GPRESSURE: 49139000 247.367 168.409 85.5619 554.573 317.738 -417.712 -176.12 -46.003 -151.1 PRESSAVG: 49139000 43.181 22.0365 -40.763 22.0365 8.88121 32.3264 -40.763 32.3264 -3.27365 GPRESSAVG: 49139000 41.4361 21.6197 -41.206 22.7185 9.0844 32.8126 -38.648 33.119 -2.64153 TIMING: 49139000 CPU: 69297.1, 0.0084305/step Wall: 69297.1, 0.0084305/step, 2.01629 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49139000 1838.4158 10299.5248 6864.3783 86.8794 -68028.8328 -443.6288 0.0000 0.0000 21985.0075 -27398.2558 310.6812 -49383.2633 -27223.6088 310.0067 130.9566 138.0016 311001.2116 16.2629 15.9597 PRESSURE: 49139500 -281.939 188.208 -253.587 188.208 -407.962 -9.75519 -253.587 -9.75519 -40.5194 GPRESSURE: 49139500 -415.193 70.2518 -129.285 -2.53844 -54.5824 -38.66 -198.89 71.9002 -154.222 PRESSAVG: 49139500 -16.681 11.7458 11.8925 11.7458 28.7017 32.6429 11.8925 32.6429 19.0194 GPRESSAVG: 49139500 -16.8806 12.4743 14.074 9.59703 28.9086 30.4825 11.7209 32.7639 20.2361 TIMING: 49139500 CPU: 69301.3, 0.00836065/step Wall: 69301.3, 0.00836065/step, 1.99843 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49139500 1842.3561 10352.8563 6880.4080 80.5337 -67580.4421 -769.5986 0.0000 0.0000 22056.2687 -27137.6179 311.6883 -49193.8867 -26963.5321 310.7655 -243.4733 -207.9991 312117.5598 10.3467 10.7547 LDB: ============= START OF LOAD BALANCING ============== 69303.5 LDB: ============== END OF LOAD BALANCING =============== 69303.5 LDB: =============== DONE WITH MIGRATION ================ 69303.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69303.8 LDB: Largest compute 754 load 0.039937 is 13.4% of average load 0.296938 LDB: Average compute 0.010209 is 3.4% of average load 0.296938 LDB: TIME 69303.8 LOAD: AVG 0.296938 MAX 0.321885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69303.8 LOAD: AVG 0.296938 MAX 0.321885 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69303.8 LOAD: AVG 0.296938 MAX 0.312522 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69303.8 LDB: =============== DONE WITH MIGRATION ================ 69303.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49140000 WRITING COORDINATES TO RESTART FILE AT STEP 49140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49140000 417.923 -127.61 -99.0683 -127.61 6.04232 -113.006 -99.0683 -113.006 72.3833 GPRESSURE: 49140000 469.474 -255.287 -20.5103 -30.1379 -75.5037 -28.1017 -197.685 -42.3337 159.714 PRESSAVG: 49140000 -15.4322 -19.026 75.1796 -19.026 16.1753 29.6098 75.1796 29.6098 -5.97213 GPRESSAVG: 49140000 -14.662 -18.5565 75.8527 -19.531 15.5236 32.9438 73.0196 31.8893 -4.99385 TIMING: 49140000 CPU: 69305.5, 0.00843511/step Wall: 69305.5, 0.00843511/step, 2.01505 hours remaining, 3852.460938 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: 49140000 1884.9789 10409.4957 6812.1447 80.0391 -67554.4328 -798.7521 0.0000 0.0000 21983.2084 -27183.3180 310.6558 -49166.5264 -27017.4571 311.2660 165.4496 184.5611 311876.9328 -1.7430 -1.3774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49140000 PRESSURE: 49140500 -236.124 -119.647 283.638 -119.647 -768.294 115.643 283.638 115.643 -468.567 GPRESSURE: 49140500 -186.492 6.37706 138.254 -154.203 -648.897 170.762 310.564 109.353 -527.549 PRESSAVG: 49140500 -5.47698 3.78148 15.6141 3.78148 -2.42477 -19.4778 15.6141 -19.4778 1.71806 GPRESSAVG: 49140500 -2.13806 4.88922 15.3395 5.54527 -2.93722 -19.4491 14.8909 -20.8497 0.553175 TIMING: 49140500 CPU: 69309.7, 0.00840599/step Wall: 69309.7, 0.00840599/step, 2.00693 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49140500 1857.7122 10338.8004 6879.7589 87.0164 -67896.5163 -654.2666 0.0000 0.0000 21806.0796 -27581.4155 308.1527 -49387.4951 -27403.5944 310.8621 -490.9951 -454.3127 310099.1004 -2.0612 -1.5074 PRESSURE: 49141000 439.42 -29.2361 30.7083 -29.2361 -512.931 49.1402 30.7083 49.1402 -180.469 GPRESSURE: 49141000 579.526 -150.66 11.4954 82.8694 -669.009 23.1281 228.19 102.886 -163.267 PRESSAVG: 49141000 -0.656824 -56.4012 -102.834 -56.4012 -6.64022 -31.0454 -102.834 -31.0454 -19.7459 GPRESSAVG: 49141000 -0.597218 -56.9519 -104.12 -55.7759 -7.21927 -30.2196 -101.449 -31.4475 -20.9492 TIMING: 49141000 CPU: 69313.9, 0.0083769/step Wall: 69313.9, 0.0083769/step, 1.99882 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49141000 1802.2885 10190.4290 6907.3412 83.9648 -67891.9606 -651.1736 0.0000 0.0000 21852.5531 -27706.5575 308.8095 -49559.1107 -27543.9188 308.7067 -84.6599 -84.2499 312820.5250 -9.0143 -9.5886 LDB: ============= START OF LOAD BALANCING ============== 69316.9 LDB: ============== END OF LOAD BALANCING =============== 69316.9 LDB: =============== DONE WITH MIGRATION ================ 69316.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69317.3 LDB: Largest compute 952 load 0.043879 is 14.8% of average load 0.296734 LDB: Average compute 0.010166 is 3.4% of average load 0.296734 LDB: TIME 69317.3 LOAD: AVG 0.296734 MAX 0.318942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69317.3 LOAD: AVG 0.296734 MAX 0.318942 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69317.3 LOAD: AVG 0.296734 MAX 0.312812 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69317.3 LDB: =============== DONE WITH MIGRATION ================ 69317.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49141500 -31.6558 192.825 -140.181 192.825 -60.6358 217.172 -140.181 217.172 -197.189 GPRESSURE: 49141500 27.6087 204.003 -26.359 98.9599 -116.465 96.9911 -314.533 282.04 -93.1342 PRESSAVG: 49141500 13.1514 -19.5129 -4.44601 -19.5129 -20.6404 22.3083 -4.44601 22.3083 -28.9396 GPRESSAVG: 49141500 13.0497 -18.4388 -6.06988 -21.0954 -19.6567 22.4646 -4.35222 22.6685 -29.1923 TIMING: 49141500 CPU: 69318.1, 0.0084617/step Wall: 69318.1, 0.0084617/step, 2.01788 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49141500 1848.8604 10259.7888 6855.5920 84.2021 -67811.6913 -777.5577 0.0000 0.0000 21963.9811 -27576.8245 310.3841 -49540.8056 -27404.8668 308.3953 -96.4934 -60.6636 309408.2314 -12.1429 -11.9331 PRESSURE: 49142000 -676.081 32.1775 -156.587 32.1775 -772.834 141.266 -156.587 141.266 -228.776 GPRESSURE: 49142000 -636.423 -22.4519 -209.748 -15.7516 -743 68.3888 -155.754 43.2833 -276.823 PRESSAVG: 49142000 81.1058 -44.7735 -6.669 -44.7735 -72.8908 -28.766 -6.669 -28.766 -13.0612 GPRESSAVG: 49142000 80.2388 -45.7227 -5.00371 -45.558 -71.1282 -28.1003 -7.02527 -32.0797 -14.2263 TIMING: 49142000 CPU: 69322.3, 0.00840738/step Wall: 69322.3, 0.00840738/step, 2.00376 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49142000 1832.7401 10353.4993 6893.3804 94.7678 -67708.7636 -811.5339 0.0000 0.0000 21961.8929 -27384.0171 310.3546 -49345.9100 -27207.3812 310.1976 -559.2306 -552.0817 311192.3208 -1.6154 -1.7053 PRESSURE: 49142500 -615.506 -60.1713 -119.539 -60.1713 183.47 -187.746 -119.539 -187.746 220.89 GPRESSURE: 49142500 -421.608 77.8307 -133.219 104.579 28.1929 -43.3298 -31.1219 -155.642 303.688 PRESSAVG: 49142500 -26.0398 -3.04459 2.85864 -3.04459 26.2419 48.3299 2.85864 48.3299 30.5777 GPRESSAVG: 49142500 -25.7566 -3.92171 3.2562 -3.97343 26.6605 48.9273 5.10974 49.3129 32.5134 TIMING: 49142500 CPU: 69326.5, 0.00840029/step Wall: 69326.5, 0.00840029/step, 2.0009 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49142500 1915.7583 10398.3290 6895.6454 79.7302 -67937.1918 -675.3878 0.0000 0.0000 21998.4199 -27324.6969 310.8708 -49323.1168 -27157.7866 310.3862 -70.3821 -29.9090 310820.5584 10.2599 11.1391 LDB: ============= START OF LOAD BALANCING ============== 69330.4 LDB: ============== END OF LOAD BALANCING =============== 69330.4 LDB: =============== DONE WITH MIGRATION ================ 69330.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69330.8 LDB: Largest compute 952 load 0.038872 is 13.1% of average load 0.296466 LDB: Average compute 0.010205 is 3.4% of average load 0.296466 LDB: TIME 69330.8 LOAD: AVG 0.296466 MAX 0.319244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69330.8 LOAD: AVG 0.296466 MAX 0.319244 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69330.8 LOAD: AVG 0.296466 MAX 0.312246 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69330.8 LDB: =============== DONE WITH MIGRATION ================ 69330.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49143000 -172.548 362.975 -188.562 362.975 349.695 463.934 -188.562 463.934 -0.597437 GPRESSURE: 49143000 -117.169 234.404 -184.058 274.796 306.664 209.871 -520.958 483.768 10.3103 PRESSAVG: 49143000 39.5152 2.78478 1.36607 2.78478 -21.5473 54.3329 1.36607 54.3329 -15.6027 GPRESSAVG: 49143000 38.3806 3.78219 0.929353 1.77557 -20.6339 53.6062 -0.692751 54.0563 -15.7273 TIMING: 49143000 CPU: 69330.7, 0.00843956/step Wall: 69330.7, 0.00843956/step, 2.00908 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49143000 1888.9551 10268.6708 6872.3877 76.6945 -67908.4850 -571.3174 0.0000 0.0000 22157.0686 -27216.0256 313.1127 -49373.0942 -27038.6437 311.2800 58.8497 66.6019 311280.0930 0.7884 0.6731 PRESSURE: 49143500 -253.82 114.201 -124.476 114.201 30.5579 120.363 -124.476 120.363 -184.638 GPRESSURE: 49143500 -223.185 61.3262 -196.772 428.913 -81.4325 -44.0356 122.504 121.021 -84.9697 PRESSAVG: 49143500 -31.7831 4.09652 24.2815 4.09652 11.2458 22.7937 24.2815 22.7937 -25.8 GPRESSAVG: 49143500 -30.6558 2.77126 21.7944 4.89423 8.67849 21.6074 23.5922 22.3412 -24.433 TIMING: 49143500 CPU: 69334.9, 0.00844612/step Wall: 69334.9, 0.00844612/step, 2.00947 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49143500 1906.6178 10437.5782 6856.5510 83.2806 -67530.3672 -889.7959 0.0000 0.0000 21774.0962 -27362.0393 307.7007 -49136.1355 -27191.5541 310.3190 -135.9667 -129.8624 309794.9094 -15.4458 -15.4701 PRESSURE: 49144000 -222.812 -306.581 129.415 -306.581 -96.6899 245.062 129.415 245.062 69.9192 GPRESSURE: 49144000 -112.818 -352.554 171.816 -198.572 -223.354 216.84 159.906 32.7239 110.147 PRESSAVG: 49144000 51.2425 15.3055 4.28868 15.3055 -14.0811 -23.6264 4.28868 -23.6264 -13.9401 GPRESSAVG: 49144000 52.6328 17.074 4.25168 13.6246 -11.5932 -26.8525 4.986 -22.4986 -14.1886 TIMING: 49144000 CPU: 69339.1, 0.00837384/step Wall: 69339.1, 0.00837383/step, 1.99111 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49144000 1893.8331 10297.2856 6874.8715 88.1881 -67969.0230 -534.2659 0.0000 0.0000 21900.2174 -27448.8933 309.4830 -49349.1107 -27281.4518 309.0380 -83.1941 -75.3416 312268.6248 7.7404 8.9503 LDB: ============= START OF LOAD BALANCING ============== 69343.9 LDB: ============== END OF LOAD BALANCING =============== 69343.9 LDB: =============== DONE WITH MIGRATION ================ 69343.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69344.2 LDB: Largest compute 952 load 0.038442 is 12.9% of average load 0.296932 LDB: Average compute 0.010198 is 3.4% of average load 0.296932 LDB: TIME 69344.2 LOAD: AVG 0.296932 MAX 0.32014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69344.2 LOAD: AVG 0.296932 MAX 0.32014 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69344.2 LOAD: AVG 0.296932 MAX 0.313167 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69344.2 LDB: =============== DONE WITH MIGRATION ================ 69344.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49144500 -338.957 -314.476 391.94 -314.476 284.512 115.519 391.94 115.519 -131.926 GPRESSURE: 49144500 -338.815 -206.734 560.082 -233.142 421.195 36.7678 428.594 153.819 -195.504 PRESSAVG: 49144500 4.67567 -19.0271 12.6319 -19.0271 -44.9217 -22.8793 12.6319 -22.8793 9.79209 GPRESSAVG: 49144500 2.68084 -17.1611 13.6869 -20.1595 -42.3257 -22.1033 12.1473 -21.9164 10.8801 TIMING: 49144500 CPU: 69343.3, 0.00840815/step Wall: 69343.3, 0.00840815/step, 1.9981 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49144500 1867.7655 10428.1226 6861.2646 92.8283 -67533.0154 -853.6390 0.0000 0.0000 22013.8249 -27122.8485 311.0885 -49136.6734 -26949.2152 310.5134 -62.1233 -37.7080 310395.5942 -10.1513 -9.5883 PRESSURE: 49145000 -337.814 -90.656 -186.96 -90.656 -112.71 128.641 -186.96 128.641 -636.993 GPRESSURE: 49145000 -151.346 -87.0212 -108.247 123.956 -313.244 273.286 -13.9318 154.169 -547.224 PRESSAVG: 49145000 1.16506 -18.5525 50.406 -18.5525 16.978 14.022 50.406 14.022 -9.33785 GPRESSAVG: 49145000 -0.331674 -21.6182 48.9514 -16.6304 17.5507 12.673 50.2436 14.6145 -10.0959 TIMING: 49145000 CPU: 69347.5, 0.00843206/step Wall: 69347.5, 0.00843206/step, 2.00262 hours remaining, 3852.460938 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: 49145000 1923.0606 10433.1620 6881.9002 92.4948 -67858.4802 -683.4340 0.0000 0.0000 21983.1424 -27228.1542 310.6549 -49211.2967 -27066.2162 311.7461 -362.5055 -337.2715 310206.3120 2.9351 2.3744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49145000 WRITING COORDINATES TO DCD FILE AT STEP 49145000 WRITING COORDINATES TO RESTART FILE AT STEP 49145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49145500 -1050.69 27.9933 619.389 27.9933 -82.3177 5.53411 619.389 5.53411 -746.218 GPRESSURE: 49145500 -931.961 65.4572 615.399 66.314 -75.1438 79.0762 451.52 -54.4149 -795.486 PRESSAVG: 49145500 -21.0872 10.2199 23.4619 10.2199 15.8569 3.22988 23.4619 3.22988 -14.773 GPRESSAVG: 49145500 -22.9104 12.8241 22.1239 7.19277 14.1703 2.83554 24.4521 2.83243 -15.3168 TIMING: 49145500 CPU: 69351.8, 0.00843097/step Wall: 69351.8, 0.00843097/step, 2.00118 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49145500 1910.1243 10187.8045 6862.0166 87.2029 -67877.3094 -624.9689 0.0000 0.0000 21886.8130 -27568.3170 309.2936 -49455.1300 -27391.3126 309.9342 -626.4069 -600.8638 311117.4511 -6.6678 -8.0189 LDB: ============= START OF LOAD BALANCING ============== 69357.4 LDB: ============== END OF LOAD BALANCING =============== 69357.4 LDB: =============== DONE WITH MIGRATION ================ 69357.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69357.7 LDB: Largest compute 952 load 0.046902 is 15.9% of average load 0.295641 LDB: Average compute 0.010184 is 3.4% of average load 0.295641 LDB: TIME 69357.7 LOAD: AVG 0.295641 MAX 0.329689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69357.7 LOAD: AVG 0.295641 MAX 0.329689 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69357.7 LOAD: AVG 0.295641 MAX 0.311795 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69357.7 LDB: =============== DONE WITH MIGRATION ================ 69357.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49146000 -240.381 352.882 237.505 352.882 -516.383 555.119 237.505 555.119 -329.086 GPRESSURE: 49146000 -210.133 394.122 248.29 323.865 -484.942 518.324 185.516 422.983 -263.689 PRESSAVG: 49146000 -45.8282 9.31901 18.0069 9.31901 17.8856 47.6838 18.0069 47.6838 19.7989 GPRESSAVG: 49146000 -45.7437 7.29393 18.3329 10.2714 17.2781 49.7905 17.5607 46.7735 20.562 TIMING: 49146000 CPU: 69356, 0.00844481/step Wall: 69356, 0.00844481/step, 2.0033 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49146000 1854.0633 10429.7288 6833.9326 82.2955 -67833.8055 -726.9789 0.0000 0.0000 21944.1854 -27416.5788 310.1044 -49360.7643 -27249.1144 308.9916 -361.9499 -319.5880 309841.6464 -2.7146 -2.6345 PRESSURE: 49146500 -266.499 131.271 -202.018 131.271 638.54 26.6701 -202.018 26.6701 406.8 GPRESSURE: 49146500 -190.52 -5.80774 -230.575 92.4919 653.255 52.9719 -116.219 43.1775 414.267 PRESSAVG: 49146500 -41.2884 66.1403 -16.6501 66.1403 79.2402 67.44 -16.6501 67.44 27.5928 GPRESSAVG: 49146500 -40.1807 65.9513 -15.5402 63.6978 79.1268 65.9906 -15.3691 68.8748 27.4982 TIMING: 49146500 CPU: 69360.2, 0.00841592/step Wall: 69360.2, 0.00841592/step, 1.99527 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49146500 1822.6234 10314.2080 6897.4773 77.2191 -67839.1131 -665.2602 0.0000 0.0000 21888.0549 -27504.7905 309.3112 -49392.8454 -27342.7001 309.8540 259.6138 292.3339 310409.8940 21.8482 22.1481 PRESSURE: 49147000 -871.564 167.777 -40.1942 167.777 -121.897 -156.522 -40.1942 -156.522 423.496 GPRESSURE: 49147000 -786.354 125.766 0.507177 156.985 -205.15 -103.233 -81.5274 -156.451 523.59 PRESSAVG: 49147000 -33.8298 28.7752 -63.7643 28.7752 97.7488 31.3129 -63.7643 31.3129 -8.22235 GPRESSAVG: 49147000 -35.5684 27.4932 -64.7264 30.0331 99.7267 32.8697 -62.4951 30.1539 -8.29354 TIMING: 49147000 CPU: 69364.4, 0.0083566/step Wall: 69364.4, 0.0083566/step, 1.98005 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49147000 1873.5696 10329.3713 6850.0407 87.9617 -68198.7376 -451.8437 0.0000 0.0000 22140.8563 -27368.7817 312.8836 -49509.6380 -27187.3863 309.7613 -189.9887 -155.9715 311322.0993 18.5656 18.6216 PRESSURE: 49147500 -511.749 -154.587 -171.291 -154.587 -20.6989 -27.339 -171.291 -27.339 76.4415 GPRESSURE: 49147500 -411.809 -156.695 -167.491 -249.268 -121.679 -76.8016 -182.298 69.9591 43.2749 PRESSAVG: 49147500 -5.68899 -32.3049 23.9964 -32.3049 -4.42518 -22.8039 23.9964 -22.8039 22.7587 GPRESSAVG: 49147500 -5.71636 -33.2903 23.0634 -35.7559 -5.06215 -23.6521 23.364 -21.9635 23.5839 TIMING: 49147500 CPU: 69368.5, 0.00834655/step Wall: 69368.5, 0.00834655/step, 1.97651 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49147500 1927.7277 10368.9582 6870.6553 90.0569 -67652.5309 -801.3738 0.0000 0.0000 21856.6452 -27339.8612 308.8673 -49196.5065 -27161.1949 310.8775 -152.0020 -163.4044 312557.3942 4.2149 4.2685 LDB: ============= START OF LOAD BALANCING ============== 69370.8 LDB: ============== END OF LOAD BALANCING =============== 69370.8 LDB: =============== DONE WITH MIGRATION ================ 69370.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69371.1 LDB: Largest compute 952 load 0.043392 is 14.6% of average load 0.297004 LDB: Average compute 0.010209 is 3.4% of average load 0.297004 LDB: TIME 69371.1 LOAD: AVG 0.297004 MAX 0.318908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69371.1 LOAD: AVG 0.297004 MAX 0.318908 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69371.1 LOAD: AVG 0.297004 MAX 0.312962 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69371.1 LDB: =============== DONE WITH MIGRATION ================ 69371.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49148000 -244.052 129.262 319.683 129.262 221.093 -216.664 319.683 -216.664 127.155 GPRESSURE: 49148000 -181.443 110.97 289.995 -17.5694 145.384 -137.982 283.17 -103.482 268.632 PRESSAVG: 49148000 9.91862 25.6286 31.5074 25.6286 16.5593 15.7855 31.5074 15.7855 1.86397 GPRESSAVG: 49148000 10.2291 28.3056 30.2463 25.9314 15.9263 15.2929 32.3003 15.9312 2.19529 TIMING: 49148000 CPU: 69372.7, 0.00841313/step Wall: 69372.7, 0.00841313/step, 1.99111 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49148000 1858.7185 10403.0388 6853.4967 91.2206 -67875.4098 -644.3639 0.0000 0.0000 21866.2487 -27447.0504 309.0030 -49313.2992 -27274.6463 310.1318 34.7321 77.5244 310656.1165 9.4473 9.4502 PRESSURE: 49148500 477.011 46.749 80.4992 46.749 -565.914 238.459 80.4992 238.459 336.152 GPRESSURE: 49148500 346.361 88.8129 219.479 186.068 -347.578 249.944 -1.19588 46.226 348.11 PRESSAVG: 49148500 44.9993 7.30045 46.438 7.30045 -16.6471 -20.2494 46.438 -20.2494 -36.8292 GPRESSAVG: 49148500 45.5104 6.96021 47.4465 6.759 -15.8856 -18.8934 46.0275 -18.4944 -35.3273 TIMING: 49148500 CPU: 69376.9, 0.00837513/step Wall: 69376.9, 0.00837513/step, 1.98095 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49148500 1906.8505 10255.3091 6881.7375 82.7314 -67753.1030 -613.9658 0.0000 0.0000 22011.2008 -27229.2396 311.0514 -49240.4404 -27052.7663 310.3992 82.4165 115.6312 310924.5276 -2.8257 -1.9008 PRESSURE: 49149000 -245.66 -108.976 -259.538 -108.976 579.898 123.949 -259.538 123.949 -144.417 GPRESSURE: 49149000 -329.417 -330.151 -99.3151 -289.442 540.821 131.714 -222.316 170.039 -11.2814 PRESSAVG: 49149000 -14.8505 73.0564 -12.2812 73.0564 28.7917 17.6667 -12.2812 17.6667 -10.9342 GPRESSAVG: 49149000 -14.7568 69.9385 -14.4284 74.9618 30.3767 15.4106 -9.99612 16.8614 -10.6028 TIMING: 49149000 CPU: 69381.1, 0.00832315/step Wall: 69381.1, 0.00832315/step, 1.9675 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49149000 1846.1294 10339.3041 6855.4502 80.1516 -67654.8196 -730.6641 0.0000 0.0000 21954.9604 -27309.4879 310.2566 -49264.4483 -27129.0176 310.3726 63.2736 66.7077 310493.0545 1.0024 1.6724 LDB: ============= START OF LOAD BALANCING ============== 69384.2 LDB: ============== END OF LOAD BALANCING =============== 69384.2 LDB: =============== DONE WITH MIGRATION ================ 69384.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69384.5 LDB: Largest compute 952 load 0.041831 is 14.1% of average load 0.297143 LDB: Average compute 0.010219 is 3.4% of average load 0.297143 LDB: TIME 69384.5 LOAD: AVG 0.297143 MAX 0.321258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69384.5 LOAD: AVG 0.297143 MAX 0.321258 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69384.5 LOAD: AVG 0.297143 MAX 0.31331 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69384.5 LDB: =============== DONE WITH MIGRATION ================ 69384.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49149500 -718.653 0.0776081 -139.547 0.077608 392.244 180.851 -139.547 180.851 -342.846 GPRESSURE: 49149500 -554.278 -90.6691 -8.15237 2.8717 326.949 292.26 -109.384 145.279 -426.06 PRESSAVG: 49149500 38.1972 -10.4713 11.695 -10.4713 -35.2619 59.183 11.695 59.183 24.8189 GPRESSAVG: 49149500 40.5229 -9.05544 13.3117 -10.0069 -32.3802 60.9752 10.296 58.2699 25.4217 TIMING: 49149500 CPU: 69385.3, 0.00840617/step Wall: 69385.3, 0.00840617/step, 1.98596 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49149500 1872.6559 10365.4028 6836.6971 71.0687 -67806.9208 -599.1429 0.0000 0.0000 21784.1290 -27476.1100 307.8425 -49260.2391 -27307.4028 309.6738 -223.0850 -217.7965 310931.9954 9.2514 11.1881 WRITING COORDINATES TO DCD FILE AT STEP 49150000 WRITING COORDINATES TO RESTART FILE AT STEP 49150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49150000 477.186 274.41 -9.72201 274.41 145.294 -297.065 -9.72201 -297.065 1031.4 GPRESSURE: 49150000 365.245 282.439 -186.584 144.687 218.742 -286.719 11.6118 -159.469 1098.91 PRESSAVG: 49150000 85.3245 8.1342 37.812 8.1342 -37.8945 38.7373 37.812 38.7373 2.28169 GPRESSAVG: 49150000 84.1688 7.3467 37.0716 7.14219 -37.7887 37.8334 38.7196 39.0848 3.29416 TIMING: 49150000 CPU: 69389.6, 0.00862674/step Wall: 69389.6, 0.00862674/step, 2.03687 hours remaining, 3852.460938 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: 49150000 1875.8530 10300.1016 6863.9853 89.3586 -67844.4955 -617.7022 0.0000 0.0000 21993.3231 -27339.5761 310.7988 -49332.8992 -27168.8954 309.2450 551.2938 560.9656 310419.8169 16.5706 16.5581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49150000 PRESSURE: 49150500 -201.078 131.006 258.74 131.006 -246.333 -263.724 258.74 -263.724 366.162 GPRESSURE: 49150500 -142.875 201.057 307.418 76.9569 -406.287 -6.06334 229.257 -324.65 481.107 PRESSAVG: 49150500 10.7039 17.1112 71.6508 17.1112 -57.0916 -8.36455 71.6508 -8.36455 28.6821 GPRESSAVG: 49150500 11.3027 18.1092 69.8218 16.3011 -58.6128 -7.4732 69.625 -7.4381 28.8794 TIMING: 49150500 CPU: 69393.8, 0.00838147/step Wall: 69393.8, 0.00838147/step, 1.97779 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49150500 1907.2530 10343.3099 6880.9828 79.5076 -67831.4525 -612.5341 0.0000 0.0000 21787.6960 -27445.2373 307.8929 -49232.9333 -27273.8025 310.5517 -27.0828 -22.6852 310077.1064 -5.9019 -6.1436 LDB: ============= START OF LOAD BALANCING ============== 69397.7 LDB: ============== END OF LOAD BALANCING =============== 69397.7 LDB: =============== DONE WITH MIGRATION ================ 69397.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69398 LDB: Largest compute 2950 load 0.041751 is 14.0% of average load 0.298342 LDB: Average compute 0.010235 is 3.4% of average load 0.298342 LDB: TIME 69398 LOAD: AVG 0.298342 MAX 0.319722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69398 LOAD: AVG 0.298342 MAX 0.319722 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69398 LOAD: AVG 0.298342 MAX 0.314668 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69398.1 LDB: =============== DONE WITH MIGRATION ================ 69398.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49151000 -346.161 116.08 40.4901 116.08 215.194 -59.2105 40.4901 -59.2105 -136.102 GPRESSURE: 49151000 -282.205 172.8 18.7452 204.36 136.987 108.624 218.904 84.6586 -83.1456 PRESSAVG: 49151000 -47.9954 41.9091 3.92233 41.9091 23.3933 35.7161 3.92233 35.7161 21.758 GPRESSAVG: 49151000 -45.8805 42.1781 4.23771 43.1758 25.264 36.7266 4.83377 35.7509 20.4505 TIMING: 49151000 CPU: 69398, 0.00837832/step Wall: 69398, 0.00837832/step, 1.97589 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49151000 1855.0074 10265.1405 6854.0207 84.0669 -67848.9441 -670.0292 0.0000 0.0000 21985.5223 -27475.2155 310.6885 -49460.7378 -27297.9437 310.5429 -89.0231 -76.1214 311071.5316 -0.9480 -0.0553 PRESSURE: 49151500 207.722 184.405 -21.4623 184.405 54.5317 -219.779 -21.4623 -219.779 163.381 GPRESSURE: 49151500 241.034 179.892 -123.301 -56.9836 133.126 -143.282 154.326 102.568 123.144 PRESSAVG: 49151500 -27.7197 -38.2398 16.1377 -38.2398 10.014 -18.4338 16.1377 -18.4338 -12.214 GPRESSAVG: 49151500 -29.0673 -36.9676 15.8896 -38.0787 9.75224 -21.1447 15.4966 -20.2392 -10.8406 TIMING: 49151500 CPU: 69402.2, 0.00836305/step Wall: 69402.2, 0.00836305/step, 1.97112 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49151500 1857.1199 10346.0279 6831.7419 87.7399 -67732.0638 -716.9842 0.0000 0.0000 21912.2123 -27414.2061 309.6525 -49326.4184 -27225.7793 310.3747 141.8780 165.7680 310181.3288 -9.9732 -10.0519 PRESSURE: 49152000 -504.226 -114.647 -335.28 -114.647 208.247 -179.307 -335.28 -179.307 -191.872 GPRESSURE: 49152000 -500.221 -106.346 -276.627 -236.096 290.63 -21.0147 -112.242 -80.8084 -235.805 PRESSAVG: 49152000 -62.5196 28.126 30.9012 28.126 20.9514 46.3627 30.9012 46.3627 -8.85959 GPRESSAVG: 49152000 -63.428 25.3166 30.9418 27.585 22.1871 47.0279 30.5859 47.8782 -10.1462 TIMING: 49152000 CPU: 69406.4, 0.00837299/step Wall: 69406.4, 0.00837299/step, 1.9723 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49152000 1902.2379 10396.1526 6836.4188 89.0706 -67984.0058 -577.7885 0.0000 0.0000 21755.5163 -27582.3981 307.4382 -49337.9144 -27418.1151 309.2070 -162.6169 -148.4651 308790.5104 -16.8093 -17.1290 LDB: ============= START OF LOAD BALANCING ============== 69411.1 LDB: ============== END OF LOAD BALANCING =============== 69411.1 LDB: =============== DONE WITH MIGRATION ================ 69411.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69411.4 LDB: Largest compute 952 load 0.044442 is 14.9% of average load 0.297692 LDB: Average compute 0.010241 is 3.4% of average load 0.297692 LDB: TIME 69411.4 LOAD: AVG 0.297692 MAX 0.31991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69411.4 LOAD: AVG 0.297692 MAX 0.31991 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69411.4 LOAD: AVG 0.297692 MAX 0.313922 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69411.4 LDB: =============== DONE WITH MIGRATION ================ 69411.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49152500 809.798 33.843 152.766 33.843 -460.019 333.006 152.766 333.006 277.49 GPRESSURE: 49152500 562.08 58.4284 101.171 26.1552 -283.595 294.686 34.0909 219.048 285.96 PRESSAVG: 49152500 16.1802 -12.9195 55.7275 -12.9195 -61.5848 85.4704 55.7275 85.4704 5.44551 GPRESSAVG: 49152500 16.0935 -12.1044 55.0996 -12.1454 -63.0928 87.3167 57.4901 84.2299 6.61675 TIMING: 49152500 CPU: 69410.5, 0.00837635/step Wall: 69410.5, 0.00837635/step, 1.97193 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49152500 1870.3296 10457.2281 6827.5637 77.1848 -67748.2833 -730.5392 0.0000 0.0000 21813.6933 -27432.8231 308.2603 -49246.5164 -27259.6685 308.9476 209.0895 188.1485 309991.3017 -13.3197 -13.4609 PRESSURE: 49153000 -269.553 595.97 95.9696 595.97 99.5794 -403.238 95.9696 -403.238 32.7963 GPRESSURE: 49153000 -256.045 390.294 150.293 415.134 240.358 -164.363 128.476 -240.721 -69.4451 PRESSAVG: 49153000 4.76259 62.7688 3.66016 62.7688 -37.5516 29.6509 3.66016 29.6509 -12.226 GPRESSAVG: 49153000 6.10427 61.0544 3.17145 62.6359 -37.9235 28.9924 5.44149 29.8964 -12.2136 TIMING: 49153000 CPU: 69414.7, 0.0083756/step Wall: 69414.7, 0.0083756/step, 1.97059 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49153000 1871.4916 10470.8654 6893.6568 84.6769 -67906.9029 -698.7748 0.0000 0.0000 21815.3165 -27469.6705 308.2833 -49284.9870 -27300.2615 308.9465 -45.7257 -28.3773 309570.0605 -15.0050 -14.6776 PRESSURE: 49153500 430.027 329.643 195.672 329.643 -520.748 342.632 195.672 342.632 468.307 GPRESSURE: 49153500 550.726 96.4672 142.014 371.171 -496.755 328.016 -2.58257 327.48 318.164 PRESSAVG: 49153500 -25.9455 52.4865 14.3029 52.4865 39.4591 72.9249 14.3029 72.9249 24.1018 GPRESSAVG: 49153500 -26.6724 51.3966 15.2962 51.1482 40.9154 74.8783 13.9083 74.2411 23.7819 TIMING: 49153500 CPU: 69418.9, 0.00836067/step Wall: 69418.9, 0.00836067/step, 1.96592 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49153500 1885.3259 10270.1558 6880.1252 80.1223 -67768.0565 -722.7195 0.0000 0.0000 21949.1099 -27425.9369 310.1740 -49375.0468 -27259.1429 310.0587 125.8619 124.0450 309478.2621 12.5385 12.6750 LDB: ============= START OF LOAD BALANCING ============== 69424.5 LDB: ============== END OF LOAD BALANCING =============== 69424.5 LDB: =============== DONE WITH MIGRATION ================ 69424.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69424.8 LDB: Largest compute 952 load 0.040711 is 13.7% of average load 0.297521 LDB: Average compute 0.010222 is 3.4% of average load 0.297521 LDB: TIME 69424.8 LOAD: AVG 0.297521 MAX 0.321281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69424.8 LOAD: AVG 0.297521 MAX 0.321281 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69424.9 LOAD: AVG 0.297521 MAX 0.313341 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69424.9 LDB: =============== DONE WITH MIGRATION ================ 69424.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49154000 -243.085 360.268 -90.2728 360.268 -117.917 -43.2294 -90.2728 -43.2294 139.01 GPRESSURE: 49154000 -66.8356 211.946 -172.743 321.946 -30.468 -32.3315 -98.5614 -83.9631 -105.436 PRESSAVG: 49154000 -36.8341 27.8821 31.74 27.8821 12.0911 -29.8693 31.74 -29.8693 20.218 GPRESSAVG: 49154000 -38.6093 28.5491 32.2155 24.4991 12.4977 -29.3371 30.2547 -27.2756 22.7756 TIMING: 49154000 CPU: 69423.1, 0.00841094/step Wall: 69423.1, 0.00841094/step, 1.97657 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49154000 1873.9207 10210.6379 6847.8888 75.4811 -68089.9248 -469.8694 0.0000 0.0000 21991.3474 -27560.5182 310.7708 -49551.8656 -27385.3259 310.2028 -73.9972 -67.5799 311240.4750 -1.5083 -1.1120 PRESSURE: 49154500 -398.863 14.3614 -45.0684 14.3614 113.121 417.761 -45.0684 417.761 -435.196 GPRESSURE: 49154500 -217.37 130.473 -216.855 25.9754 146.639 364.378 -102.091 448.124 -547.067 PRESSAVG: 49154500 -80.4692 70.7905 -8.2934 70.7905 26.9492 40.9848 -8.2934 40.9848 -5.12655 GPRESSAVG: 49154500 -78.2112 72.6763 -10.0091 70.5298 25.9514 39.9518 -5.93132 40.8734 -5.79338 TIMING: 49154500 CPU: 69427.3, 0.00839828/step Wall: 69427.3, 0.00839828/step, 1.97243 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49154500 1820.9399 10241.1023 6911.5524 78.2713 -67466.4553 -940.0000 0.0000 0.0000 21931.6138 -27422.9757 309.9267 -49354.5895 -27241.4794 309.5684 -240.3128 -205.9329 311061.8392 -19.5489 -19.3510 WRITING COORDINATES TO DCD FILE AT STEP 49155000 WRITING COORDINATES TO RESTART FILE AT STEP 49155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49155000 -83.8558 8.43285 -197.702 8.43285 -236.969 288.955 -197.702 288.955 -146.029 GPRESSURE: 49155000 -45.16 98.7165 8.86239 -142.155 -254.973 355.701 46.987 159.353 -74.1754 PRESSAVG: 49155000 1.42231 33.6381 21.7684 33.6381 30.8197 56.9144 21.7684 56.9144 -41.4748 GPRESSAVG: 49155000 0.311427 33.3792 21.8474 32.5836 31.6992 58.479 20.7255 57.7691 -41.4862 TIMING: 49155000 CPU: 69431.5, 0.00842257/step Wall: 69431.5, 0.00842257/step, 1.97696 hours remaining, 3852.460938 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: 49155000 1851.8521 10389.6530 6865.4789 92.4030 -67705.2911 -741.2581 0.0000 0.0000 21971.4738 -27275.6883 310.4900 -49247.1621 -27097.3451 309.8026 -155.6181 -124.7696 310358.1295 -3.0776 -3.1585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49155000 PRESSURE: 49155500 -66.5506 -149.263 146.874 -149.263 -171.68 34.5722 146.874 34.5722 -148.716 GPRESSURE: 49155500 -17.313 -227.76 190.987 -2.94481 -205.709 2.72483 273.522 5.97186 -139.452 PRESSAVG: 49155500 -19.3168 -2.67347 39.895 -2.67347 -2.70835 36.5617 39.895 36.5617 -17.8313 GPRESSAVG: 49155500 -18.7051 -2.09342 41.3395 -2.52777 -2.03486 35.2249 38.3403 35.9952 -19.654 TIMING: 49155500 CPU: 69435.8, 0.00843702/step Wall: 69435.8, 0.00843702/step, 1.97919 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49155500 1905.6680 10422.5857 6877.9092 83.3293 -67854.3406 -737.3885 0.0000 0.0000 21911.4993 -27390.7375 309.6425 -49302.2368 -27225.8537 310.9007 -128.9822 -120.8244 309379.6770 -13.2855 -13.4646 LDB: ============= START OF LOAD BALANCING ============== 69438 LDB: ============== END OF LOAD BALANCING =============== 69438 LDB: =============== DONE WITH MIGRATION ================ 69438 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69438.3 LDB: Largest compute 127 load 0.041558 is 14.0% of average load 0.297715 LDB: Average compute 0.010249 is 3.4% of average load 0.297715 LDB: TIME 69438.3 LOAD: AVG 0.297715 MAX 0.321762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69438.3 LOAD: AVG 0.297715 MAX 0.321762 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69438.3 LOAD: AVG 0.297715 MAX 0.312841 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69438.3 LDB: =============== DONE WITH MIGRATION ================ 69438.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49156000 71.8684 526.239 -243.064 526.239 300.426 54.9306 -243.064 54.9306 -284.561 GPRESSURE: 49156000 -25.3928 356.097 -263.039 430.484 257.493 69.6111 -278.343 272.019 -177.309 PRESSAVG: 49156000 30.3793 43.1428 48.4079 43.1428 -3.17871 68.1412 48.4079 68.1412 -0.129182 GPRESSAVG: 49156000 29.7028 43.1151 48.2178 44.1322 -2.00057 68.5568 48.7594 69.5696 0.0874033 TIMING: 49156000 CPU: 69440, 0.00846244/step Wall: 69440, 0.00846244/step, 1.98397 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49156000 1844.5133 10371.9316 6867.6320 77.1570 -67911.0494 -681.4104 0.0000 0.0000 21877.3617 -27553.8642 309.1600 -49431.2259 -27375.3855 310.1448 29.2444 18.2640 309612.2812 9.0238 9.2632 PRESSURE: 49156500 -84.3583 -132.697 -148.513 -132.697 67.518 85.9106 -148.513 85.9106 115.195 GPRESSURE: 49156500 22.9366 -95.432 -91.5069 -71.5683 30.0212 118.086 -142.393 -28.0863 76.228 PRESSAVG: 49156500 37.56 56.4706 20.1656 56.4706 -61.7907 7.14084 20.1656 7.14084 2.33693 GPRESSAVG: 49156500 38.4518 57.4574 18.7439 56.754 -61.7605 7.13875 20.4231 6.69461 3.47231 TIMING: 49156500 CPU: 69444.2, 0.00839727/step Wall: 69444.2, 0.00839727/step, 1.96753 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49156500 1848.8961 10380.0101 6821.9303 87.7126 -68065.6412 -547.4832 0.0000 0.0000 21812.2034 -27662.3719 308.2393 -49474.5753 -27491.1799 308.6946 32.7849 43.0619 309899.3657 -7.2979 -6.6121 PRESSURE: 49157000 279.673 -22.3686 128.087 -22.3686 -160.541 -38.5135 128.087 -38.5135 -129.178 GPRESSURE: 49157000 257.879 -60.1371 71.0237 18.7725 -148.455 32.1909 225.361 -152.356 -79.8727 PRESSAVG: 49157000 -40.5688 80.9684 22.4986 80.9684 10.7401 32.3508 22.4986 32.3508 -22.4336 GPRESSAVG: 49157000 -41.5708 80.7491 23.1891 80.4707 9.20614 33.2501 23.4058 34.8383 -20.2308 TIMING: 49157000 CPU: 69448.4, 0.00837245/step Wall: 69448.4, 0.00837245/step, 1.96055 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49157000 1867.0003 10173.2279 6932.1432 84.0589 -67919.0672 -581.3453 0.0000 0.0000 21816.2836 -27627.6987 308.2969 -49443.9823 -27459.2649 309.8731 -3.3486 9.8505 310006.7991 -17.4208 -17.5318 LDB: ============= START OF LOAD BALANCING ============== 69451.4 LDB: ============== END OF LOAD BALANCING =============== 69451.4 LDB: =============== DONE WITH MIGRATION ================ 69451.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69451.8 LDB: Largest compute 952 load 0.041173 is 13.8% of average load 0.298124 LDB: Average compute 0.010246 is 3.4% of average load 0.298124 LDB: TIME 69451.8 LOAD: AVG 0.298124 MAX 0.322233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69451.8 LOAD: AVG 0.298124 MAX 0.322233 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69451.8 LOAD: AVG 0.298124 MAX 0.314293 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69451.8 LDB: =============== DONE WITH MIGRATION ================ 69451.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49157500 -468.341 341.963 204.425 341.963 -516.912 157.677 204.425 157.677 292.589 GPRESSURE: 49157500 -556.615 89.5416 55.2085 486.696 -418.444 147.525 21.2502 44.2505 346.619 PRESSAVG: 49157500 31.4968 26.9472 45.5952 26.9472 24.0697 -0.419268 45.5952 -0.419268 27.061 GPRESSAVG: 49157500 29.5102 25.371 45.728 26.4069 23.887 -0.38036 46.4774 -1.76639 26.1155 TIMING: 49157500 CPU: 69452.6, 0.00841947/step Wall: 69452.6, 0.00841947/step, 1.97039 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49157500 1920.7831 10359.4897 6817.3323 83.7982 -67504.3216 -775.1955 0.0000 0.0000 21975.8406 -27122.2733 310.5517 -49098.1138 -26945.0005 310.4530 -230.8881 -209.4800 309777.6244 27.5425 26.5042 PRESSURE: 49158000 69.5021 -217.503 136.138 -217.503 346.202 -75.2034 136.138 -75.2034 234.147 GPRESSURE: 49158000 96.5627 -205.208 59.5185 -70.2272 320.344 -114.241 95.7333 183.152 319.355 PRESSAVG: 49158000 -59.3467 38.5311 27.1184 38.5311 -5.99485 -72.364 27.1184 -72.364 -8.6436 GPRESSAVG: 49158000 -59.3714 38.4321 26.6227 38.7557 -7.38808 -72.6865 25.4597 -72.9857 -9.38562 TIMING: 49158000 CPU: 69456.8, 0.00845445/step Wall: 69456.8, 0.00845445/step, 1.9774 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49158000 1842.9295 10407.0954 6792.6640 89.4255 -67768.9220 -726.8967 0.0000 0.0000 21964.8876 -27398.8168 310.3969 -49363.7043 -27236.3039 310.2846 216.6171 245.4204 309622.6236 -24.6617 -25.3817 PRESSURE: 49158500 -508.253 253.411 -16.4941 253.411 -298.282 -118.121 -16.4941 -118.121 -802.407 GPRESSURE: 49158500 -462.244 -38.5251 -90.6873 286.344 -171.483 -210.138 96.847 -94.5762 -834.074 PRESSAVG: 49158500 25.5874 16.2693 -7.37554 16.2693 -72.0241 44.5236 -7.37554 44.5236 -15.984 GPRESSAVG: 49158500 26.2185 16.6519 -9.31222 14.5289 -71.0495 46.9873 -8.89727 42.9691 -16.5346 TIMING: 49158500 CPU: 69461, 0.008463/step Wall: 69461, 0.008463/step, 1.97823 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49158500 1908.5952 10433.3908 6833.1963 78.9627 -67479.3349 -752.9019 0.0000 0.0000 21794.0111 -27184.0806 307.9822 -48978.0918 -27010.1426 309.7644 -536.3138 -489.2673 310793.8389 -20.8069 -20.4552 LDB: ============= START OF LOAD BALANCING ============== 69464.9 LDB: ============== END OF LOAD BALANCING =============== 69464.9 LDB: =============== DONE WITH MIGRATION ================ 69464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69465.3 LDB: Largest compute 952 load 0.039654 is 13.3% of average load 0.298005 LDB: Average compute 0.010221 is 3.4% of average load 0.298005 LDB: TIME 69465.3 LOAD: AVG 0.298005 MAX 0.321086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69465.3 LOAD: AVG 0.298005 MAX 0.321086 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69465.3 LOAD: AVG 0.298005 MAX 0.314296 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69465.3 LDB: =============== DONE WITH MIGRATION ================ 69465.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49159000 -158.261 -85.7416 -122.522 -85.7416 -625.365 -37.897 -122.522 -37.897 -595.109 GPRESSURE: 49159000 -278.207 145.716 -23.4877 -248.174 -582.912 108.682 -229.19 -91.9509 -503.757 PRESSAVG: 49159000 -17.9272 75.4863 11.9317 75.4863 6.44697 66.6604 11.9317 66.6604 -0.770178 GPRESSAVG: 49159000 -15.9694 76.9257 11.552 74.9078 7.00078 65.4683 13.7446 68.7341 -1.61179 TIMING: 49159000 CPU: 69465.3, 0.00842779/step Wall: 69465.3, 0.00842779/step, 1.96883 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49159000 1828.3310 10280.1733 6905.6674 87.8793 -67744.0299 -820.6288 0.0000 0.0000 21948.4773 -27514.1303 310.1650 -49462.6076 -27346.6592 310.0450 -459.5786 -454.9587 310294.1696 -4.0835 -3.5268 PRESSURE: 49159500 -314.955 47.4956 -85.5402 47.4956 162.838 248.391 -85.5402 248.391 190.741 GPRESSURE: 49159500 -202.819 -56.2622 -75.1111 116.932 167.315 166.394 -11.6548 310.917 110.338 PRESSAVG: 49159500 -25.3732 22.8482 22.3558 22.8482 44.0896 62.3425 22.3558 62.3425 -3.89455 GPRESSAVG: 49159500 -25.9767 25.7411 20.705 22.2152 43.8392 59.5684 22.444 62.5068 -3.79622 TIMING: 49159500 CPU: 69469.4, 0.00839562/step Wall: 69469.4, 0.00839562/step, 1.96014 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49159500 1835.5771 10339.2744 6861.6032 82.1092 -67642.9385 -816.0436 0.0000 0.0000 21796.9569 -27543.4613 308.0238 -49340.4182 -27376.8552 308.2265 12.8745 24.9444 310175.3943 4.9406 4.6888 WRITING COORDINATES TO DCD FILE AT STEP 49160000 WRITING COORDINATES TO RESTART FILE AT STEP 49160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49160000 -399.464 -73.4813 239.234 -73.4813 6.78974 -234.981 239.234 -234.981 -384.073 GPRESSURE: 49160000 -393.907 -253.124 100.007 -27.9105 -79.7787 -304.257 123.189 -424.715 -363.993 PRESSAVG: 49160000 73.7312 48.1061 22.495 48.1061 32.4248 73.8964 22.495 73.8964 -8.42638 GPRESSAVG: 49160000 71.4115 45.3811 23.482 46.4168 32.0195 74.9613 20.7664 73.2945 -9.90088 TIMING: 49160000 CPU: 69473.7, 0.00840911/step Wall: 69473.7, 0.00840911/step, 1.96213 hours remaining, 3852.460938 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: 49160000 1924.2140 10372.4692 6911.2153 85.2921 -67442.2936 -958.8053 0.0000 0.0000 21914.6665 -27193.2418 309.6872 -49107.9083 -27019.4411 309.3255 -258.9158 -279.2264 310007.4568 32.5765 31.1767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49160000 LDB: ============= START OF LOAD BALANCING ============== 69478.4 LDB: ============== END OF LOAD BALANCING =============== 69478.4 LDB: =============== DONE WITH MIGRATION ================ 69478.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69478.7 LDB: Largest compute 131 load 0.037845 is 12.7% of average load 0.297909 LDB: Average compute 0.010241 is 3.4% of average load 0.297909 LDB: TIME 69478.7 LOAD: AVG 0.297909 MAX 0.317132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69478.7 LOAD: AVG 0.297909 MAX 0.317132 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69478.7 LOAD: AVG 0.297909 MAX 0.313824 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69478.7 LDB: =============== DONE WITH MIGRATION ================ 69478.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49160500 219.677 -135.489 -274.315 -135.489 82.1204 163.75 -274.315 163.75 356.649 GPRESSURE: 49160500 230.741 -31.2726 -214.227 -180.416 127.547 195.085 -457.768 2.67441 335.006 PRESSAVG: 49160500 -14.0341 -12.5507 -1.02333 -12.5507 -0.15257 69.4404 -1.02333 69.4404 -1.54287 GPRESSAVG: 49160500 -14.5694 -13.1148 0.320997 -12.5127 -0.704732 68.5936 -2.9846 69.7207 0.291758 TIMING: 49160500 CPU: 69477.8, 0.0083561/step Wall: 69477.8, 0.0083561/step, 1.9486 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49160500 1849.2443 10503.0131 6886.2258 88.8285 -67520.7240 -744.9848 0.0000 0.0000 21902.2016 -27036.1956 309.5111 -48938.3972 -26863.2649 310.5799 219.4824 231.0979 311779.3225 -5.2432 -4.9941 PRESSURE: 49161000 -228.041 -258.086 163.776 -258.086 203.105 -56.6343 163.776 -56.6343 -479.384 GPRESSURE: 49161000 -352.215 -262.508 87.5049 -257.1 253.411 -142.31 352.571 -214.915 -404.226 PRESSAVG: 49161000 -36.2482 40.7779 18.4859 40.7779 31.3572 23.0993 18.4859 23.0993 -22.9762 GPRESSAVG: 49161000 -36.9135 41.3439 17.6234 41.3142 31.9567 23.5456 20.2322 23.9609 -25.1195 TIMING: 49161000 CPU: 69482, 0.00834293/step Wall: 69482, 0.00834292/step, 1.94436 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49161000 1852.9428 10408.3093 6838.9968 90.3988 -67599.5425 -743.6392 0.0000 0.0000 21988.3340 -27164.1999 310.7283 -49152.5339 -26995.4046 311.5227 -168.1068 -167.6767 310776.1613 -9.2891 -10.0255 PRESSURE: 49161500 -233.131 -181.413 124.967 -181.413 -281.524 -13.631 124.967 -13.631 243.483 GPRESSURE: 49161500 -135.924 -130.173 194.928 26.2331 -214.582 -57.0835 190.494 88.4715 127.255 PRESSAVG: 49161500 -71.7974 -1.47776 44.7923 -1.47776 52.4108 53.4798 44.7923 53.4798 31.0057 GPRESSAVG: 49161500 -71.5162 -2.03788 45.157 -0.169586 53.4671 53.6083 43.3539 53.1308 31.9778 TIMING: 49161500 CPU: 69486.2, 0.0083469/step Wall: 69486.2, 0.0083469/step, 1.94413 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49161500 1879.1898 10467.0698 6943.2755 81.5708 -67905.1231 -533.6342 0.0000 0.0000 21953.5130 -27114.1385 310.2362 -49067.6515 -26942.2490 311.2632 -90.3908 -74.4170 311019.8482 3.8730 4.6429 LDB: ============= START OF LOAD BALANCING ============== 69491.8 LDB: ============== END OF LOAD BALANCING =============== 69491.8 LDB: =============== DONE WITH MIGRATION ================ 69491.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69492.1 LDB: Largest compute 2889 load 0.038335 is 12.9% of average load 0.297749 LDB: Average compute 0.010220 is 3.4% of average load 0.297749 LDB: TIME 69492.1 LOAD: AVG 0.297749 MAX 0.326689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69492.1 LOAD: AVG 0.297749 MAX 0.326689 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69492.1 LOAD: AVG 0.297749 MAX 0.31387 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69492.1 LDB: =============== DONE WITH MIGRATION ================ 69492.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49162000 15.6569 -56.7597 -152.985 -56.7597 -99.7326 96.6786 -152.985 96.6786 -46.213 GPRESSURE: 49162000 -41.8064 -105.273 -78.6019 107.94 -35.1228 74.0137 -147.866 377.035 9.54823 PRESSAVG: 49162000 -24.5708 9.19481 45.4897 9.19481 93.8865 4.15479 45.4897 4.15479 -1.14072 GPRESSAVG: 49162000 -24.1024 8.27551 44.2493 7.26073 92.3602 4.60021 44.6907 5.55016 -0.0876189 TIMING: 49162000 CPU: 69490.4, 0.00843386/step Wall: 69490.4, 0.00843386/step, 1.96322 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49162000 1893.5238 10495.7293 6878.4398 76.0424 -67666.1182 -595.2367 0.0000 0.0000 21983.4727 -26934.1469 310.6596 -48917.6196 -26760.8839 312.1275 -43.4296 -22.4603 311286.7382 22.7250 22.7234 PRESSURE: 49162500 -805.272 -47.7072 -352.818 -47.7072 346.345 -432.317 -352.818 -432.317 -176.807 GPRESSURE: 49162500 -701.241 -73.0212 -451.04 -56.8842 238.759 -491.1 -313.186 -85.5894 -150.97 PRESSAVG: 49162500 -76.7701 22.3435 50.2931 22.3435 50.7512 55.003 50.2931 55.003 27.2679 GPRESSAVG: 49162500 -78.1464 23.0147 51.457 20.954 51.4935 55.3815 51.2843 55.9328 27.743 TIMING: 49162500 CPU: 69494.6, 0.00839837/step Wall: 69494.6, 0.00839837/step, 1.95379 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49162500 1882.5958 10425.7889 6930.0241 86.4896 -67771.6763 -655.4401 0.0000 0.0000 22083.4242 -27018.7939 312.0720 -49102.2181 -26835.3116 312.0681 -211.9113 -204.4844 311897.7928 0.4163 0.3634 PRESSURE: 49163000 -446.914 172.739 448.285 172.739 145.111 -194.221 448.285 -194.221 -1.93148 GPRESSURE: 49163000 -488.609 95.1148 396.17 145.679 158.724 -208.96 513.339 -160.513 28.6376 PRESSAVG: 49163000 -73.8451 -3.68226 5.11976 -3.68226 37.3878 -29.04 5.11976 -29.04 -20.2512 GPRESSAVG: 49163000 -74.9166 -6.68023 2.84434 -4.15188 38.3736 -26.7553 5.57565 -28.4478 -21.2817 TIMING: 49163000 CPU: 69498.8, 0.00840435/step Wall: 69498.8, 0.00840435/step, 1.95401 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49163000 1852.8263 10354.7821 6892.5612 80.5294 -67661.5908 -664.0144 0.0000 0.0000 21714.6988 -27430.2073 306.8614 -49144.9061 -27265.4338 310.1803 -101.2448 -100.4157 311764.4366 -18.9028 -19.2749 PRESSURE: 49163500 72.8269 145.2 -24.1631 145.2 -337.504 159.88 -24.1631 159.88 29.7431 GPRESSURE: 49163500 -36.1828 187.526 7.769 96.6883 -90.6852 261.118 73.7764 135.954 -5.84113 PRESSAVG: 49163500 24.7694 25.531 39.0317 25.531 -59.3277 -37.675 39.0317 -37.675 -25.3722 GPRESSAVG: 49163500 23.5928 26.1031 38.9571 25.7293 -57.8579 -37.9327 38.6953 -35.3829 -25.5742 TIMING: 49163500 CPU: 69503, 0.00836797/step Wall: 69503, 0.00836797/step, 1.94439 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49163500 1869.8797 10469.3477 6876.8651 92.2939 -67594.2846 -735.5412 0.0000 0.0000 21806.2921 -27215.1473 308.1557 -49021.4394 -27045.0020 309.8159 -78.3115 -44.2364 312262.6131 -19.9769 -19.9464 LDB: ============= START OF LOAD BALANCING ============== 69505.2 LDB: ============== END OF LOAD BALANCING =============== 69505.2 LDB: =============== DONE WITH MIGRATION ================ 69505.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69505.5 LDB: Largest compute 90 load 0.037171 is 12.6% of average load 0.295753 LDB: Average compute 0.010178 is 3.4% of average load 0.295753 LDB: TIME 69505.6 LOAD: AVG 0.295753 MAX 0.31835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69505.6 LOAD: AVG 0.295753 MAX 0.31835 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69505.6 LOAD: AVG 0.295753 MAX 0.311561 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69505.6 LDB: =============== DONE WITH MIGRATION ================ 69505.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49164000 -211.847 429.733 141.308 429.733 578.804 21.6912 141.308 21.6912 385.96 GPRESSURE: 49164000 -203.51 281.758 78.0317 393.177 621.919 -65.8293 240.345 228.947 359.323 PRESSAVG: 49164000 1.44647 15.0256 12.1627 15.0256 1.96135 76.1274 12.1627 76.1274 41.8237 GPRESSAVG: 49164000 3.92285 13.5159 13.4417 16.0817 0.917156 77.5442 13.6471 77.2692 41.529 TIMING: 49164000 CPU: 69507.2, 0.00835408/step Wall: 69507.2, 0.00835408/step, 1.94 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49164000 1897.5714 10426.8826 6882.3551 89.5043 -68107.2394 -411.4453 0.0000 0.0000 21836.1952 -27386.1762 308.5783 -49222.3713 -27217.0607 309.7444 250.9721 259.2440 311758.3130 15.0772 15.4563 PRESSURE: 49164500 132.802 -182.705 34.8377 -182.705 275.616 -124.947 34.8377 -124.947 234.227 GPRESSURE: 49164500 185.555 -202.817 197.3 -338.702 293.596 -341.185 -61.0931 103.501 182.276 PRESSAVG: 49164500 -47.7972 -0.848283 22.105 -0.848283 17.5822 26.2777 22.105 26.2777 7.35878 GPRESSAVG: 49164500 -47.6942 -0.312229 21.1786 -0.746851 19.0628 25.0721 22.3295 26.3493 6.9573 TIMING: 49164500 CPU: 69511.3, 0.00833803/step Wall: 69511.3, 0.00833803/step, 1.93512 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49164500 1868.6284 10391.3487 6874.4664 75.0133 -67843.6210 -752.6766 0.0000 0.0000 21981.7473 -27405.0936 310.6352 -49386.8409 -27232.3278 309.7634 214.2149 220.4755 309739.4193 -7.6187 -7.2247 WRITING COORDINATES TO DCD FILE AT STEP 49165000 WRITING COORDINATES TO RESTART FILE AT STEP 49165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49165000 366.572 -18.8679 -169.652 -18.8679 372.887 -13.0081 -169.652 -13.0081 466.236 GPRESSURE: 49165000 295.111 -24.8471 -298.223 -68.359 431.866 -61.0728 -62.4711 32.2438 507.16 PRESSAVG: 49165000 -45.3524 -7.2398 12.6826 -7.2398 68.3504 -12.1133 12.6826 -12.1133 -8.68676 GPRESSAVG: 49165000 -45.3571 -6.73261 12.0037 -6.72675 67.5065 -10.3104 12.7671 -14.7656 -8.89487 TIMING: 49165000 CPU: 69515.5, 0.00838012/step Wall: 69515.5, 0.00838012/step, 1.94372 hours remaining, 3852.460938 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: 49165000 1850.0978 10329.7571 6873.0446 76.3226 -68045.5295 -618.1941 0.0000 0.0000 21895.2374 -27639.2641 309.4127 -49534.5015 -27474.4501 309.1083 401.8985 411.3790 309533.4753 4.7704 4.4182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49165000 LDB: ============= START OF LOAD BALANCING ============== 69518.6 LDB: ============== END OF LOAD BALANCING =============== 69518.6 LDB: =============== DONE WITH MIGRATION ================ 69518.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69518.9 LDB: Largest compute 754 load 0.040329 is 13.6% of average load 0.296814 LDB: Average compute 0.010229 is 3.4% of average load 0.296814 LDB: TIME 69518.9 LOAD: AVG 0.296814 MAX 0.31633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69518.9 LOAD: AVG 0.296814 MAX 0.31633 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69518.9 LOAD: AVG 0.296814 MAX 0.312718 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69518.9 LDB: =============== DONE WITH MIGRATION ================ 69518.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49165500 318.954 246.136 56.4068 246.136 -0.557196 -203.346 56.4068 -203.346 -255.27 GPRESSURE: 49165500 100.59 374.675 168.609 292.507 166.679 -109.311 86.6121 -278.449 -254.352 PRESSAVG: 49165500 -62.1854 -43.0716 -0.764645 -43.0716 -22.0204 -24.7613 -0.764645 -24.7613 27.5439 GPRESSAVG: 49165500 -61.7098 -43.9465 -1.49873 -43.279 -22.2898 -23.7968 -2.15867 -24.0696 25.4092 TIMING: 49165500 CPU: 69519.7, 0.00838848/step Wall: 69519.7, 0.00838848/step, 1.9445 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49165500 1835.9417 10339.6532 6822.6097 89.8986 -67757.8123 -689.4235 0.0000 0.0000 21857.9311 -27501.2016 308.8855 -49359.1327 -27333.8620 308.4047 21.0423 4.3057 310806.0779 -18.8873 -19.5301 PRESSURE: 49166000 108.415 -51.7572 104.654 -51.7572 -43.4983 531.746 104.654 531.746 89.9431 GPRESSURE: 49166000 52.3771 61.9383 155.064 79.1079 -37.0886 326.452 100.498 493.332 155.924 PRESSAVG: 49166000 -15.0211 -56.3415 1.03277 -56.3415 58.4783 -1.28047 1.03277 -1.28047 41.9689 GPRESSAVG: 49166000 -14.847 -55.1797 1.52559 -55.618 58.9358 -1.15401 3.12514 -3.86891 43.1087 TIMING: 49166000 CPU: 69523.9, 0.00843475/step Wall: 69523.9, 0.00843475/step, 1.95405 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49166000 1884.0935 10361.9536 6838.2005 78.3708 -67701.4042 -760.1205 0.0000 0.0000 21932.8366 -27366.0698 309.9440 -49298.9064 -27203.9415 310.0996 51.6199 57.0709 310801.3568 28.4754 29.0658 PRESSURE: 49166500 -168.186 -115.257 -159.385 -115.257 -19.4631 45.4343 -159.385 45.4343 363.247 GPRESSURE: 49166500 -121.387 -52.2012 -312.253 -30.8948 -105.301 183.448 -57.5226 153.967 431.29 PRESSAVG: 49166500 4.41944 -26.3182 -58.9132 -26.3182 -27.0365 35.635 -58.9132 35.635 -20.1256 GPRESSAVG: 49166500 6.01405 -25.2733 -58.1012 -27.9014 -26.9784 36.9049 -57.3534 35.3402 -20.3191 TIMING: 49166500 CPU: 69528.1, 0.00842064/step Wall: 69528.1, 0.00842064/step, 1.94961 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49166500 1877.8607 10216.1453 6915.1809 73.1380 -67620.1692 -818.7764 0.0000 0.0000 22210.0223 -27146.5985 313.8610 -49356.6208 -26967.8176 310.5190 58.5326 68.2007 311326.1970 -14.2475 -13.7612 LDB: ============= START OF LOAD BALANCING ============== 69532 LDB: ============== END OF LOAD BALANCING =============== 69532 LDB: =============== DONE WITH MIGRATION ================ 69532 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69532.4 LDB: Largest compute 754 load 0.037846 is 12.7% of average load 0.297309 LDB: Average compute 0.010223 is 3.4% of average load 0.297309 LDB: TIME 69532.4 LOAD: AVG 0.297309 MAX 0.317163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69532.4 LOAD: AVG 0.297309 MAX 0.317163 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69532.4 LOAD: AVG 0.297309 MAX 0.313535 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69532.4 LDB: =============== DONE WITH MIGRATION ================ 69532.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49167000 -324.008 -135.345 -502.601 -135.345 -160.015 239.683 -502.601 239.683 -408.679 GPRESSURE: 49167000 -91.4926 -341.104 -481.792 -115.807 -91.6088 308.233 -648.843 189.224 -674.549 PRESSAVG: 49167000 14.8439 -7.39144 -74.8749 -7.39144 15.8328 10.8479 -74.8749 10.8479 -30.5398 GPRESSAVG: 49167000 14.4115 -8.78528 -74.4115 -7.69524 18.3784 11.5755 -74.2996 10.8853 -31.661 TIMING: 49167000 CPU: 69532.3, 0.0083868/step Wall: 69532.3, 0.0083868/step, 1.94061 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49167000 1854.6112 10241.8670 6955.0256 79.2225 -67619.6280 -683.3459 0.0000 0.0000 22116.5864 -27055.6612 312.5407 -49172.2477 -26874.7042 309.7608 -297.5673 -285.8834 309964.6513 0.0456 0.3763 PRESSURE: 49167500 -97.2226 -44.8168 82.772 -44.8168 -300.35 -125.937 82.772 -125.937 -577.289 GPRESSURE: 49167500 105.12 8.83479 117.22 32.4034 -362.803 -160.738 8.38846 60.0452 -669.741 PRESSAVG: 49167500 -9.19268 -14.3447 -8.80135 -14.3447 -12.0966 21.5803 -8.80135 21.5803 12.9029 GPRESSAVG: 49167500 -7.82157 -12.3873 -10.2741 -14.9854 -11.9187 22.1309 -7.19324 21.5924 13.2178 TIMING: 49167500 CPU: 69536.5, 0.00841506/step Wall: 69536.5, 0.00841505/step, 1.94598 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49167500 1923.8147 10541.5702 6894.1313 69.1206 -67769.6545 -753.3049 0.0000 0.0000 21932.4431 -27161.8795 309.9384 -49094.3225 -26993.5751 310.5836 -324.9540 -309.1413 310065.0776 -2.7955 -2.1742 PRESSURE: 49168000 -272.294 469.794 96.3696 469.794 -97.5709 -213.646 96.3696 -213.646 -983.614 GPRESSURE: 49168000 -120.085 349.924 126.463 464.475 -268.343 -130.035 -6.33783 92.2043 -826.675 PRESSAVG: 49168000 -61.9608 33.5856 -87.2467 33.5856 25.2563 -1.0945 -87.2467 -1.0945 19.4291 GPRESSAVG: 49168000 -63.2122 35.3803 -87.6496 36.1556 24.2357 -0.386257 -90.0816 -0.343559 19.6111 TIMING: 49168000 CPU: 69540.8, 0.00843262/step Wall: 69540.8, 0.00843262/step, 1.94887 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49168000 1956.5227 10320.3412 6887.9089 74.5274 -67744.9962 -698.0435 0.0000 0.0000 21866.3413 -27337.3982 309.0043 -49203.7396 -27175.3408 309.7831 -451.1594 -405.0343 309976.6751 -5.7585 -6.4551 LDB: ============= START OF LOAD BALANCING ============== 69545.5 LDB: ============== END OF LOAD BALANCING =============== 69545.5 LDB: =============== DONE WITH MIGRATION ================ 69545.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69545.8 LDB: Largest compute 127 load 0.039627 is 13.3% of average load 0.298059 LDB: Average compute 0.010236 is 3.4% of average load 0.298059 LDB: TIME 69545.8 LOAD: AVG 0.298059 MAX 0.321282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69545.8 LOAD: AVG 0.298059 MAX 0.321282 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69545.8 LOAD: AVG 0.298059 MAX 0.313879 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69545.8 LDB: =============== DONE WITH MIGRATION ================ 69545.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49168500 102.97 -121.357 -262.991 -121.357 271.688 159.786 -262.991 159.786 -128.103 GPRESSURE: 49168500 66.0081 -190.292 -300.57 -66.1503 236.701 35.3319 57.8248 211.67 -10.1106 PRESSAVG: 49168500 -42.5646 -16.6242 -3.88039 -16.6242 89.5111 25.2131 -3.88039 25.2131 -1.46477 GPRESSAVG: 49168500 -43.4967 -16.7626 -4.09193 -17.6139 88.8379 24.4954 -3.62317 26.1074 -1.25684 TIMING: 49168500 CPU: 69545, 0.00841678/step Wall: 69545, 0.00841678/step, 1.94404 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49168500 1848.2971 10407.1248 6870.0154 89.3719 -67829.4921 -697.0363 0.0000 0.0000 21813.6565 -27498.0626 308.2598 -49311.7191 -27325.4233 309.9689 82.1850 97.5329 309652.8054 15.1606 14.6948 PRESSURE: 49169000 5.21792 62.9616 154.473 62.9616 -556.189 8.89776 154.473 8.89776 -183.517 GPRESSURE: 49169000 -156.687 58.4407 177.085 142.791 -384.921 -185.697 182.871 72.2343 -189.168 PRESSAVG: 49169000 14.0252 28.2462 -109.332 28.2462 53.5227 96.9837 -109.332 96.9837 -9.52617 GPRESSAVG: 49169000 14.1958 27.0709 -109.647 29.5819 53.7241 96.8264 -106.094 94.8313 -9.14669 TIMING: 49169000 CPU: 69549.2, 0.00842941/step Wall: 69549.2, 0.00842941/step, 1.94579 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49169000 1873.1783 10279.9065 6895.1379 72.4468 -67656.3495 -798.5942 0.0000 0.0000 21843.0200 -27491.2540 308.6747 -49334.2740 -27309.1182 309.3230 -244.8292 -243.5921 310200.1144 19.3406 19.5911 PRESSURE: 49169500 -125.84 -207.072 121.34 -207.072 -690.801 -307.15 121.34 -307.15 -326.97 GPRESSURE: 49169500 -91.3131 -37.4 143.046 -48.4647 -539.63 -134.529 146.968 -441.579 -410.773 PRESSAVG: 49169500 1.44311 -31.6371 -23.3401 -31.6371 -20.7341 -7.26094 -23.3401 -7.26094 -3.46531 GPRESSAVG: 49169500 3.00321 -32.3606 -23.1902 -31.2983 -21.6908 -5.3845 -25.6047 -6.28916 -5.49115 TIMING: 49169500 CPU: 69553.4, 0.00842239/step Wall: 69553.4, 0.00842239/step, 1.943 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49169500 1803.8022 10376.1157 6836.9504 86.1890 -67535.9096 -768.3279 0.0000 0.0000 21692.0360 -27509.1441 306.5411 -49201.1801 -27345.4196 308.6216 -381.2037 -347.2385 310474.1386 -7.5854 -8.0596 LDB: ============= START OF LOAD BALANCING ============== 69559 LDB: ============== END OF LOAD BALANCING =============== 69559 LDB: =============== DONE WITH MIGRATION ================ 69559 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69559.3 LDB: Largest compute 2940 load 0.038597 is 13.0% of average load 0.296334 LDB: Average compute 0.010207 is 3.4% of average load 0.296334 LDB: TIME 69559.3 LOAD: AVG 0.296334 MAX 0.325389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69559.3 LOAD: AVG 0.296334 MAX 0.325389 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69559.3 LOAD: AVG 0.296334 MAX 0.312401 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69559.3 LDB: =============== DONE WITH MIGRATION ================ 69559.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49170000 WRITING COORDINATES TO RESTART FILE AT STEP 49170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49170000 97.3409 403.509 -73.7875 403.509 -103.107 402.346 -73.7875 402.346 416.576 GPRESSURE: 49170000 46.1373 260.467 -122.431 314.975 -88.2075 316.822 15.2334 526.675 511.01 PRESSAVG: 49170000 -10.1107 -31.0052 -13.8472 -31.0052 4.41067 -29.1289 -13.8472 -29.1289 5.59804 GPRESSAVG: 49170000 -10.4121 -31.7979 -13.1076 -31.6662 6.02393 -30.0964 -14.9616 -29.7454 4.22282 TIMING: 49170000 CPU: 69557.6, 0.00849666/step Wall: 69557.6, 0.00849666/step, 1.95895 hours remaining, 3852.460938 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: 49170000 1874.7505 10300.3655 6858.1891 83.8615 -67777.4007 -646.9206 0.0000 0.0000 22099.8426 -27207.3119 312.3040 -49307.1545 -27028.4490 309.4677 136.9365 156.3131 311103.7129 -0.0340 -0.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49170000 PRESSURE: 49170500 270.209 403.571 180.012 403.571 380.486 -294.895 180.012 -294.895 150.774 GPRESSURE: 49170500 325.172 463.929 204.969 326.851 363.099 -200.494 66.9637 -231.592 111.403 PRESSAVG: 49170500 -7.6588 -14.4589 -13.7279 -14.4589 44.994 -29.6734 -13.7279 -29.6734 12.3928 GPRESSAVG: 49170500 -5.89257 -15.3246 -13.5599 -13.5238 44.0685 -29.3541 -12.4314 -30.8225 13.3967 TIMING: 49170500 CPU: 69561.9, 0.00845075/step Wall: 69561.9, 0.00845074/step, 1.94719 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49170500 1826.1835 10315.1413 6818.7509 95.1811 -68000.5476 -352.2571 0.0000 0.0000 22031.4528 -27266.0951 311.3376 -49297.5479 -27089.4150 309.6996 267.1562 266.5581 310730.5701 16.5760 17.1909 PRESSURE: 49171000 258.16 -134.009 -137.878 -134.009 -108.902 -6.11827 -137.878 -6.11827 -787.353 GPRESSURE: 49171000 395.853 -187.924 -1.60184 -111.437 -358.683 80.0127 -2.02912 -121.964 -642.776 PRESSAVG: 49171000 2.5676 16.8801 21.7047 16.8801 -43.3794 35.3515 21.7047 35.3515 -8.69714 GPRESSAVG: 49171000 3.28556 15.7823 21.0461 17.8311 -43.3532 36.2819 21.5622 36.6109 -11.4916 TIMING: 49171000 CPU: 69566.1, 0.00841113/step Wall: 69566.1, 0.00841113/step, 1.9369 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49171000 1802.1178 10371.9300 6847.4723 91.6032 -67882.6863 -599.2428 0.0000 0.0000 22122.1561 -27246.6497 312.6194 -49368.8058 -27071.6029 310.0072 -212.6985 -201.8686 311545.9687 -16.5030 -17.1864 PRESSURE: 49171500 15.0711 270.601 74.4028 270.601 -66.2351 -1.81623 74.4028 -1.81623 212.293 GPRESSURE: 49171500 93.0774 318.957 158.441 84.2594 -46.475 -141.051 -75.7507 -287.291 172.127 PRESSAVG: 49171500 -37.7384 14.5519 7.43155 14.5519 -4.77519 -44.6432 7.43155 -44.6432 19.8911 GPRESSAVG: 49171500 -40.1555 14.5765 7.36056 11.8374 -3.48274 -44.7938 6.76912 -47.6722 19.4799 TIMING: 49171500 CPU: 69570.2, 0.00834226/step Wall: 69570.2, 0.00834226/step, 1.91988 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49171500 1848.3557 10383.8170 6866.8274 83.4057 -67725.5824 -612.4000 0.0000 0.0000 21782.3752 -27373.2015 307.8177 -49155.5768 -27207.7181 309.8397 53.7095 72.9098 311049.1054 -7.5408 -8.0528 LDB: ============= START OF LOAD BALANCING ============== 69572.5 LDB: ============== END OF LOAD BALANCING =============== 69572.5 LDB: =============== DONE WITH MIGRATION ================ 69572.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69572.8 LDB: Largest compute 130 load 0.037813 is 12.8% of average load 0.296399 LDB: Average compute 0.010205 is 3.4% of average load 0.296399 LDB: TIME 69572.8 LOAD: AVG 0.296399 MAX 0.314192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69572.8 LOAD: AVG 0.296399 MAX 0.314192 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69572.8 LOAD: AVG 0.296399 MAX 0.312259 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69572.8 LDB: =============== DONE WITH MIGRATION ================ 69572.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49172000 91.1085 386.669 -226.653 386.669 -367.756 117.129 -226.653 117.129 -54.7792 GPRESSURE: 49172000 99.0475 505.392 -387.442 414.247 -492.321 136.724 -173.767 44.6513 74.3696 PRESSAVG: 49172000 0.558241 38.0417 4.51296 38.0417 -15.1503 -36.372 4.51296 -36.372 -5.06021 GPRESSAVG: 49172000 2.72733 36.5086 3.22969 37.0059 -14.4445 -37.6215 6.14071 -33.4149 -5.40317 TIMING: 49172000 CPU: 69574.4, 0.00833496/step Wall: 69574.4, 0.00833496/step, 1.91704 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49172000 1875.2815 10331.5837 6935.1753 77.5528 -67886.1087 -535.0756 0.0000 0.0000 21924.8834 -27276.7076 309.8316 -49201.5910 -27103.5754 308.9672 -110.4757 -106.3013 311366.1228 -6.5508 -5.7068 PRESSURE: 49172500 -351.182 168.694 -103.123 168.694 -266.957 306.573 -103.123 306.573 -288.683 GPRESSURE: 49172500 -251.798 212.561 -146.419 -52.3444 -258.931 365.283 33.0957 312.923 -311.337 PRESSAVG: 49172500 -11.2244 18.9808 47.5547 18.9808 41.9008 -4.03239 47.5547 -4.03239 14.1441 GPRESSAVG: 49172500 -11.6036 18.8556 47.7308 21.4656 41.5509 -3.37083 47.9216 -5.07667 14.0987 TIMING: 49172500 CPU: 69578.6, 0.00837981/step Wall: 69578.6, 0.00837981/step, 1.92619 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49172500 1910.4962 10463.8385 6870.6426 91.8856 -67933.3508 -593.6114 0.0000 0.0000 21911.6240 -27278.4753 309.6442 -49190.0993 -27107.0146 309.8536 -302.2741 -274.0222 310555.9042 14.9402 14.6820 PRESSURE: 49173000 -371.255 320.969 259.687 320.969 -66.1102 269.953 259.687 269.953 346.179 GPRESSURE: 49173000 -344.399 650.31 241.8 431.05 -125.033 375.861 309.725 -78.7347 440.742 PRESSAVG: 49173000 -26.5831 23.6303 -12.5549 23.6303 -34.0295 -1.04634 -12.5549 -1.04634 9.48557 GPRESSAVG: 49173000 -26.8162 25.4285 -13.4775 21.2981 -34.8137 -0.777193 -12.3233 -1.06538 10.1848 TIMING: 49173000 CPU: 69582.8, 0.00835282/step Wall: 69582.8, 0.00835282/step, 1.91883 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49173000 1805.9993 10333.3372 6809.9288 85.8242 -67631.7578 -691.4278 0.0000 0.0000 21784.1866 -27503.9095 307.8433 -49288.0961 -27344.7678 308.7684 -30.3955 -9.5635 311217.3809 -17.0423 -17.1484 LDB: ============= START OF LOAD BALANCING ============== 69585.8 LDB: ============== END OF LOAD BALANCING =============== 69585.8 LDB: =============== DONE WITH MIGRATION ================ 69585.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69586.2 LDB: Largest compute 2941 load 0.041269 is 13.9% of average load 0.297723 LDB: Average compute 0.010255 is 3.4% of average load 0.297723 LDB: TIME 69586.2 LOAD: AVG 0.297723 MAX 0.321547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69586.2 LOAD: AVG 0.297723 MAX 0.321547 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69586.2 LOAD: AVG 0.297723 MAX 0.31342 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69586.2 LDB: =============== DONE WITH MIGRATION ================ 69586.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49173500 372.292 -11.801 -118.357 -11.801 156.991 138.806 -118.357 138.806 -157.427 GPRESSURE: 49173500 354.38 129.2 -247.712 7.47759 231.739 4.54327 -37.577 -29.2603 -164.776 PRESSAVG: 49173500 3.93748 -50.8174 31.0794 -50.8174 1.74775 -9.58972 31.0794 -9.58972 3.47972 GPRESSAVG: 49173500 4.36174 -49.8821 31.2759 -50.1602 2.76726 -9.67413 28.7986 -9.65775 3.49526 TIMING: 49173500 CPU: 69587, 0.00840163/step Wall: 69587, 0.00840163/step, 1.92887 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49173500 1841.2756 10372.0222 6872.1850 98.0017 -68000.6361 -467.5220 0.0000 0.0000 21842.2963 -27442.3773 308.6645 -49284.6736 -27272.6136 309.1092 123.9518 140.4477 310136.5650 3.0550 3.5414 PRESSURE: 49174000 -22.9155 -106.443 -208.607 -106.443 -74.6416 163.632 -208.607 163.632 -504.394 GPRESSURE: 49174000 -70.0734 -257.161 -135.769 -87.8998 -64.7937 -21.4319 -54.706 66.5901 -378.319 PRESSAVG: 49174000 41.308 -28.3737 28.2865 -28.3737 -27.1846 -9.49074 28.2865 -9.49074 1.17925 GPRESSAVG: 49174000 41.1407 -29.5131 30.5585 -28.2191 -28.5675 -7.06374 26.8727 -11.1663 1.78547 TIMING: 49174000 CPU: 69591.2, 0.00836621/step Wall: 69591.2, 0.00836621/step, 1.91958 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49174000 1851.2970 10376.2868 6910.8851 92.7659 -67992.4595 -448.7437 0.0000 0.0000 21721.2318 -27488.7367 306.9537 -49209.9686 -27313.6032 308.8079 -200.6504 -171.0620 309809.5979 5.1009 4.7862 PRESSURE: 49174500 408.566 -43.0716 -304.108 -43.0716 177.799 160.776 -304.108 160.776 -325.212 GPRESSURE: 49174500 561.519 93.1766 -214.782 52.8706 94.1039 354.035 -236.779 60.5616 -380.039 PRESSAVG: 49174500 38.3052 -6.65451 -6.26474 -6.65451 -8.00364 24.0069 -6.26474 24.0069 15.0471 GPRESSAVG: 49174500 38.5156 -5.541 -7.83435 -6.66367 -5.84098 26.1152 -5.19057 25.1828 12.901 TIMING: 49174500 CPU: 69595.4, 0.00841408/step Wall: 69595.4, 0.00841408/step, 1.9294 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49174500 1889.2856 10284.9623 6857.8594 75.7123 -67749.9185 -680.9526 0.0000 0.0000 22012.9379 -27310.1137 311.0759 -49323.0516 -27142.0114 309.7619 87.0512 91.8616 310880.3285 15.1162 15.1919 LDB: ============= START OF LOAD BALANCING ============== 69599.3 LDB: ============== END OF LOAD BALANCING =============== 69599.3 LDB: =============== DONE WITH MIGRATION ================ 69599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69599.6 LDB: Largest compute 2954 load 0.039990 is 13.5% of average load 0.296804 LDB: Average compute 0.010225 is 3.4% of average load 0.296804 LDB: TIME 69599.6 LOAD: AVG 0.296804 MAX 0.326475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69599.6 LOAD: AVG 0.296804 MAX 0.326475 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69599.6 LOAD: AVG 0.296804 MAX 0.311976 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69599.6 LDB: =============== DONE WITH MIGRATION ================ 69599.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49175000 WRITING COORDINATES TO RESTART FILE AT STEP 49175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49175000 -65.7685 -150.85 -92.2415 -150.85 184.773 -107.138 -92.2415 -107.138 -7.21439 GPRESSURE: 49175000 -92.9991 -363.482 60.5666 -82.2614 243.704 -301.457 -108.505 -222.249 62.6531 PRESSAVG: 49175000 9.76452 6.32627 10.1153 6.32627 27.0207 59.4855 10.1153 59.4855 -3.48089 GPRESSAVG: 49175000 8.82122 7.03213 11.6681 6.11262 26.4304 60.0432 9.51349 57.2033 -1.85578 TIMING: 49175000 CPU: 69599.6, 0.00847128/step Wall: 69599.6, 0.00847128/step, 1.94133 hours remaining, 3852.460938 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: 49175000 1874.1597 10300.3898 6912.2151 78.5696 -67753.7385 -578.8466 0.0000 0.0000 22022.5038 -27144.7471 311.2111 -49167.2509 -26975.6051 309.8790 37.2634 71.1195 309614.2295 11.1014 11.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49175000 PRESSURE: 49175500 -95.3557 -105.863 -254.114 -105.863 185.558 214.167 -254.114 214.167 134.264 GPRESSURE: 49175500 25.3154 -77.2029 -159.616 -131.744 164.272 342.572 -507.685 160.83 103.935 PRESSAVG: 49175500 -22.5747 44.3916 -22.2598 44.3916 48.9385 31.764 -22.2598 31.764 21.6462 GPRESSAVG: 49175500 -22.2825 44.5069 -24.5069 45.6374 50.0772 31.1711 -21.2857 33.5512 22.5553 TIMING: 49175500 CPU: 69603.8, 0.00846102/step Wall: 69603.8, 0.00846103/step, 1.93781 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49175500 1830.1288 10360.9826 6875.7484 96.7620 -67658.6272 -635.0756 0.0000 0.0000 21872.4296 -27257.6513 309.0903 -49130.0809 -27085.4066 310.4956 74.8222 97.8406 310542.4701 16.0033 16.7833 PRESSURE: 49176000 -205.195 8.69834 -51.0323 8.69834 57.6714 68.7786 -51.0323 68.7786 294.629 GPRESSURE: 49176000 31.1519 75.346 -296.814 245.393 12.5887 225.695 -52.1629 -77.7459 182.163 PRESSAVG: 49176000 -2.92522 47.6195 16.0083 47.6195 57.8094 70.9566 16.0083 70.9566 -5.73104 GPRESSAVG: 49176000 -4.644 48.6102 15.6614 48.4645 59.7904 71.6882 14.8133 68.8686 -5.45262 TIMING: 49176000 CPU: 69608, 0.00843716/step Wall: 69608, 0.00843716/step, 1.93117 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49176000 1873.0243 10361.5328 6944.4552 82.9637 -67854.1520 -661.9788 0.0000 0.0000 21865.8379 -27388.3168 308.9972 -49254.1547 -27216.8949 310.2659 49.0352 75.3011 311048.4604 16.3844 16.5646 LDB: ============= START OF LOAD BALANCING ============== 69612.8 LDB: ============== END OF LOAD BALANCING =============== 69612.8 LDB: =============== DONE WITH MIGRATION ================ 69612.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69613.2 LDB: Largest compute 134 load 0.038223 is 12.9% of average load 0.297426 LDB: Average compute 0.010236 is 3.4% of average load 0.297426 LDB: TIME 69613.2 LOAD: AVG 0.297426 MAX 0.331663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69613.2 LOAD: AVG 0.297426 MAX 0.331663 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69613.2 LOAD: AVG 0.297426 MAX 0.313388 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69613.2 LDB: =============== DONE WITH MIGRATION ================ 69613.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49176500 221.791 110.014 7.39826 110.014 158.755 454.433 7.39826 454.433 882.66 GPRESSURE: 49176500 284.467 -131.282 42.0026 157.506 20.9896 533.341 -243.808 160.837 972.861 PRESSAVG: 49176500 -30.1727 49.086 29.6583 49.086 36.61 29.8463 29.6583 29.8463 -11.4888 GPRESSAVG: 49176500 -30.7451 48.5225 28.7054 49.2004 36.474 28.8419 32.5194 30.469 -12.8204 TIMING: 49176500 CPU: 69612.3, 0.0084804/step Wall: 69612.3, 0.0084804/step, 1.93989 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49176500 1828.0435 10443.2183 6914.5370 70.7535 -67726.5185 -638.3980 0.0000 0.0000 21793.7799 -27314.5843 307.9789 -49108.3641 -27135.3251 309.9317 421.0689 426.1056 310426.1348 -1.6838 -2.3638 PRESSURE: 49177000 215.214 369.641 214.522 369.641 3.35894 511.264 214.522 511.264 492.477 GPRESSURE: 49177000 150.163 364.01 190.148 301.076 -46.6777 514.197 143.162 322.938 648.135 PRESSAVG: 49177000 5.12202 4.39161 31.4127 4.39161 -10.9219 40.2697 31.4127 40.2697 14.4874 GPRESSAVG: 49177000 4.41944 4.86681 30.7037 8.38142 -11.1837 42.695 30.5797 41.6075 15.4288 TIMING: 49177000 CPU: 69616.5, 0.00833081/step Wall: 69616.5, 0.00833081/step, 1.90452 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49177000 1870.4120 10436.4563 6867.4907 87.0389 -67578.5011 -646.9666 0.0000 0.0000 21818.9399 -27145.1300 308.3345 -48964.0699 -26972.7945 309.9717 237.0166 250.5399 311882.9706 2.8959 2.8882 PRESSURE: 49177500 85.6958 113.151 183.833 113.151 -35.3231 349.165 183.833 349.165 352.717 GPRESSURE: 49177500 153.243 135.787 42.5702 -7.69748 50.4569 246.471 239.017 438.589 277.165 PRESSAVG: 49177500 -20.1569 43.2368 -31.9735 43.2368 27.2159 79.7112 -31.9735 79.7112 -15.6447 GPRESSAVG: 49177500 -24.3162 42.1386 -31.7314 42.5337 27.2877 78.6123 -31.8578 79.8962 -15.2587 TIMING: 49177500 CPU: 69620.6, 0.00835463/step Wall: 69620.6, 0.00835463/step, 1.9088 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49177500 1872.4899 10282.9659 6837.4798 83.7918 -67744.0056 -485.2582 0.0000 0.0000 21804.4013 -27348.1349 308.1290 -49152.5363 -27171.0055 310.5741 134.3631 160.2884 311639.3684 -2.8619 -4.0957 LDB: ============= START OF LOAD BALANCING ============== 69626.2 LDB: ============== END OF LOAD BALANCING =============== 69626.2 LDB: =============== DONE WITH MIGRATION ================ 69626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69626.5 LDB: Largest compute 138 load 0.041099 is 13.9% of average load 0.295432 LDB: Average compute 0.010170 is 3.4% of average load 0.295432 LDB: TIME 69626.5 LOAD: AVG 0.295432 MAX 0.314608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69626.5 LOAD: AVG 0.295432 MAX 0.314608 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69626.5 LOAD: AVG 0.295432 MAX 0.311392 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69626.6 LDB: =============== DONE WITH MIGRATION ================ 69626.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49178000 -491.469 -306.929 4.31418 -306.929 167.324 -55.3266 4.31418 -55.3266 89.9752 GPRESSURE: 49178000 -421.046 -319.872 -73.0862 -165.14 183.96 66.0043 -207.656 -27.0331 112.937 PRESSAVG: 49178000 -49.5188 -16.2664 -59.4561 -16.2664 33.9051 -12.0453 -59.4561 -12.0453 -9.39479 GPRESSAVG: 49178000 -46.9653 -15.3239 -57.5531 -16.7302 32.5496 -10.9211 -59.5971 -13.6891 -9.39152 TIMING: 49178000 CPU: 69624.8, 0.00839307/step Wall: 69624.8, 0.00839307/step, 1.91642 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49178000 1881.1395 10343.4885 6884.1796 85.4810 -67648.6140 -726.0275 0.0000 0.0000 22007.0392 -27173.3137 310.9926 -49180.3529 -26997.2662 310.8478 -78.0567 -41.3828 311801.3399 -8.3362 -7.9357 PRESSURE: 49178500 157.165 -451.226 78.8756 -451.226 646.305 -95.9029 78.8756 -95.9029 515.005 GPRESSURE: 49178500 162.813 -551.269 5.10347 -356.436 572.037 -147.418 86.7783 80.4263 626.783 PRESSAVG: 49178500 -26.582 50.7683 -20.8451 50.7683 93.0684 -51.0046 -20.8451 -51.0046 37.6792 GPRESSAVG: 49178500 -26.6471 49.1162 -21.0112 49.4789 93.8104 -52.9241 -21.1901 -49.5356 37.9904 TIMING: 49178500 CPU: 69629, 0.00838382/step Wall: 69629, 0.00838382/step, 1.91314 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49178500 1892.2750 10308.1942 6885.3952 95.0974 -68077.2293 -418.2510 0.0000 0.0000 21850.1434 -27464.3752 308.7754 -49314.5186 -27293.0904 309.7642 439.4917 453.8776 309068.3130 34.7219 35.0512 PRESSURE: 49179000 -20.7075 -12.3658 97.1438 -12.3658 407.16 388.643 97.1438 388.643 328.052 GPRESSURE: 49179000 21.8184 22.4083 123.64 -135.457 458.972 475.194 -73.0921 325.304 276.424 PRESSAVG: 49179000 8.55154 32.602 13.4963 32.602 -3.29894 -19.2417 13.4963 -19.2417 -26.2668 GPRESSAVG: 49179000 9.8901 30.6358 12.858 34.5296 -2.52247 -19.4325 14.336 -19.1366 -27.2889 TIMING: 49179000 CPU: 69633.2, 0.0083902/step Wall: 69633.2, 0.0083902/step, 1.91343 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49179000 1880.9744 10384.8553 6880.2147 95.4881 -68100.7235 -473.5682 0.0000 0.0000 21849.4477 -27483.3116 308.7656 -49332.7593 -27309.3099 309.4832 238.1681 252.4050 310753.4141 -7.0047 -6.6404 PRESSURE: 49179500 755.196 -450.492 296.484 -450.492 493.173 -41.3551 296.484 -41.3551 683.33 GPRESSURE: 49179500 694.983 -256.797 235.844 -414.104 558.995 -174.79 123.771 116.464 752.558 PRESSAVG: 49179500 -34.8489 14.3774 4.24041 14.3774 21.7304 -30.2435 4.24041 -30.2435 32.9431 GPRESSAVG: 49179500 -35.9778 15.2882 3.02756 14.4468 21.5037 -30.153 1.89746 -30.1641 33.4425 TIMING: 49179500 CPU: 69637.4, 0.00837527/step Wall: 69637.4, 0.00837527/step, 1.90886 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49179500 1837.8624 10297.1470 6877.7399 92.2933 -67941.2948 -468.8289 0.0000 0.0000 22116.3855 -27188.6957 312.5378 -49305.0812 -27001.5842 309.8149 643.9000 668.8454 310137.9185 6.6082 6.3228 LDB: ============= START OF LOAD BALANCING ============== 69639.6 LDB: ============== END OF LOAD BALANCING =============== 69639.6 LDB: =============== DONE WITH MIGRATION ================ 69639.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69640 LDB: Largest compute 130 load 0.040968 is 13.8% of average load 0.297471 LDB: Average compute 0.010213 is 3.4% of average load 0.297471 LDB: TIME 69640 LOAD: AVG 0.297471 MAX 0.32202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69640 LOAD: AVG 0.297471 MAX 0.32202 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69640 LOAD: AVG 0.297471 MAX 0.313759 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69640 LDB: =============== DONE WITH MIGRATION ================ 69640 Info: useSync: 1 useProxySync: 0 PRESSURE: 49180000 -415.352 42.175 -75.3205 42.175 384.122 -247.673 -75.3205 -247.673 291.982 GPRESSURE: 49180000 -175.167 -163.634 -115.145 -134.156 333.451 -227.813 -124.564 -124.225 109.177 PRESSAVG: 49180000 30.8516 11.8201 34.0014 11.8201 -37.1088 1.49646 34.0014 1.49646 -4.84057 GPRESSAVG: 49180000 30.6225 10.5867 30.9996 13.2895 -36.366 2.25792 36.7634 0.137915 -6.57948 TIMING: 49180000 CPU: 69641.6, 0.00840753/step Wall: 69641.6, 0.00840753/step, 1.91505 hours remaining, 3852.460938 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: 49180000 1921.1462 10473.8162 6868.0806 82.3383 -68013.4758 -517.9688 0.0000 0.0000 22132.6969 -27053.3664 312.7683 -49186.0633 -26883.5826 310.9082 86.9172 89.1538 310176.4552 -3.6993 -4.1077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49180000 WRITING COORDINATES TO DCD FILE AT STEP 49180000 WRITING COORDINATES TO RESTART FILE AT STEP 49180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49180500 165.627 29.1154 -168.227 29.1154 -9.2297 -191.307 -168.227 -191.307 399.278 GPRESSURE: 49180500 10.8184 6.29847 -114.33 53.8789 33.8521 -240.274 -247.398 -319.882 540.092 PRESSAVG: 49180500 94.5212 -6.3774 6.14446 -6.3774 -52.1624 26.93 6.14446 26.93 -10.2262 GPRESSAVG: 49180500 93.7039 -5.3945 6.02787 -7.77889 -51.2739 27.5912 6.2386 26.7284 -9.57986 TIMING: 49180500 CPU: 69645.8, 0.00846093/step Wall: 69645.8, 0.00846093/step, 1.92604 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49180500 1852.6348 10490.9819 6908.4284 92.2891 -67909.5505 -512.4337 0.0000 0.0000 21921.6283 -27156.0217 309.7856 -49077.6500 -26993.0613 311.0389 185.2251 194.9209 311206.6164 10.7108 10.9500 PRESSURE: 49181000 245.294 250.841 -190.938 250.841 -376.54 387.649 -190.938 387.649 -41.8739 GPRESSURE: 49181000 249.223 238.765 -116.725 359.471 -291.428 304.653 -94.2232 376.781 -101.647 PRESSAVG: 49181000 43.7052 25.3071 7.02928 25.3071 -10.138 12.1906 7.02928 12.1906 14.3829 GPRESSAVG: 49181000 42.402 25.0886 8.67401 25.0953 -10.4871 11.6601 6.98375 11.4487 14.4198 TIMING: 49181000 CPU: 69650, 0.00840079/step Wall: 69650, 0.00840079/step, 1.91118 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49181000 1855.3684 10371.8027 6880.1288 89.2328 -67666.1970 -808.7364 0.0000 0.0000 22072.0048 -27206.3958 311.9106 -49278.4007 -27041.8599 310.5546 -57.7066 -47.9508 311027.5643 15.9833 15.4449 LDB: ============= START OF LOAD BALANCING ============== 69653.1 LDB: ============== END OF LOAD BALANCING =============== 69653.1 LDB: =============== DONE WITH MIGRATION ================ 69653.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69653.4 LDB: Largest compute 138 load 0.039230 is 13.2% of average load 0.296634 LDB: Average compute 0.010191 is 3.4% of average load 0.296634 LDB: TIME 69653.4 LOAD: AVG 0.296634 MAX 0.328142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69653.5 LOAD: AVG 0.296634 MAX 0.328142 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69653.5 LOAD: AVG 0.296634 MAX 0.312883 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69653.5 LDB: =============== DONE WITH MIGRATION ================ 69653.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49181500 -39.7863 367.616 121.885 367.616 231.949 -200.641 121.885 -200.641 68.4485 GPRESSURE: 49181500 -132.542 297.616 15.3236 209.237 169.204 -145.218 70.7909 -469.892 219.817 PRESSAVG: 49181500 45.4989 12.4325 -23.4765 12.4325 12.0649 46.5678 -23.4765 46.5678 -0.55892 GPRESSAVG: 49181500 43.276 10.9182 -24.6643 10.9184 12.3823 46.6291 -23.7456 50.6157 0.214849 TIMING: 49181500 CPU: 69654.2, 0.00841608/step Wall: 69654.2, 0.00841608/step, 1.91349 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49181500 1842.8086 10385.6829 6863.3144 84.7663 -67450.7020 -866.8247 0.0000 0.0000 22065.2465 -27075.7080 311.8151 -49140.9545 -26905.0025 310.8950 86.8703 85.4932 309397.6806 19.0016 18.6244 PRESSURE: 49182000 111.348 -156.834 -263.053 -156.834 785.538 -95.606 -263.053 -95.606 -109.126 GPRESSURE: 49182000 34.6047 -100.335 -231.137 -137.57 655.606 86.7927 -122.793 -415.353 118.941 PRESSAVG: 49182000 11.872 16.6053 -9.74101 16.6053 -6.04706 -2.69046 -9.74101 -2.69046 35.4806 GPRESSAVG: 49182000 12.6414 15.8585 -7.64428 17.4538 -6.41357 -5.31446 -9.45509 -4.7298 35.7046 TIMING: 49182000 CPU: 69658.4, 0.00840293/step Wall: 69658.4, 0.00840293/step, 1.90933 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49182000 1791.2612 10440.3652 6869.0017 84.5132 -67813.4232 -582.1596 0.0000 0.0000 22025.9411 -27184.5003 311.2597 -49210.4415 -27007.0282 310.6299 262.5867 269.7173 313014.0620 13.7685 13.9775 PRESSURE: 49182500 -435.266 -144.444 3.85024 -144.444 -912.633 206.887 3.85024 206.887 -373.876 GPRESSURE: 49182500 -313.059 -56.2129 1.04374 -15.0536 -937.808 140.525 20.5469 45.2399 -483.411 PRESSAVG: 49182500 -22.972 -11.7476 69.9321 -11.7476 24.9899 31.2772 69.9321 31.2772 -13.5947 GPRESSAVG: 49182500 -20.5963 -12.1704 66.5838 -11.9785 25.7668 31.3255 70.7765 31.8697 -14.7857 TIMING: 49182500 CPU: 69662.7, 0.00843545/step Wall: 69662.7, 0.00843545/step, 1.91555 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49182500 1873.7195 10506.0465 6906.5573 82.0963 -67702.7451 -785.5655 0.0000 0.0000 21866.5521 -27253.3388 309.0073 -49119.8909 -27079.8997 309.1130 -573.9253 -578.0927 311938.6503 -3.8589 -3.2051 LDB: ============= START OF LOAD BALANCING ============== 69666.6 LDB: ============== END OF LOAD BALANCING =============== 69666.6 LDB: =============== DONE WITH MIGRATION ================ 69666.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69666.9 LDB: Largest compute 127 load 0.040110 is 13.5% of average load 0.296269 LDB: Average compute 0.010181 is 3.4% of average load 0.296269 LDB: TIME 69666.9 LOAD: AVG 0.296269 MAX 0.32987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69666.9 LOAD: AVG 0.296269 MAX 0.32987 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69666.9 LOAD: AVG 0.296269 MAX 0.312404 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69666.9 LDB: =============== DONE WITH MIGRATION ================ 69666.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49183000 28.5944 -323.169 -71.0637 -323.169 -290.593 424.313 -71.0637 424.313 -689.358 GPRESSURE: 49183000 78.7196 -156.956 -71.5788 -249.816 -214.017 257.884 -58.8609 376.495 -819.473 PRESSAVG: 49183000 22.4665 -13.7002 -35.2053 -13.7002 -97.7046 8.08439 -35.2053 8.08439 7.68484 GPRESSAVG: 49183000 22.5835 -13.8989 -33.6589 -12.0386 -98.3667 6.19335 -38.3002 9.54343 7.12877 TIMING: 49183000 CPU: 69666.9, 0.00842264/step Wall: 69666.9, 0.00842264/step, 1.91147 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49183000 1831.9080 10412.6786 6877.3119 84.0316 -67905.4527 -537.9498 0.0000 0.0000 21845.1362 -27392.3363 308.7047 -49237.4725 -27224.2041 310.1904 -317.1189 -318.2566 310748.6556 -22.5177 -22.8848 PRESSURE: 49183500 -724.679 60.9866 -253.99 60.9866 313.043 -43.4806 -253.99 -43.4806 158.253 GPRESSURE: 49183500 -553.221 -38.4289 -210.205 -51.8208 233.291 -248.436 17.3672 -136.875 133.949 PRESSAVG: 49183500 -66.545 -10.2037 -22.3804 -10.2037 27.325 -33.7749 -22.3804 -33.7749 20.4823 GPRESSAVG: 49183500 -66.0698 -10.8048 -23.4899 -10.6897 26.5779 -32.7381 -19.8195 -35.2341 20.1785 TIMING: 49183500 CPU: 69671.1, 0.00839165/step Wall: 69671.1, 0.00839165/step, 1.90327 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49183500 1919.9847 10279.4903 6858.5695 86.7219 -68060.9758 -562.4963 0.0000 0.0000 22027.2049 -27451.5007 311.2776 -49478.7057 -27275.7704 309.8790 -84.4611 -61.9938 312116.3967 -6.2459 -6.4378 PRESSURE: 49184000 -58.5153 308.213 -110 308.213 -60.4238 269.24 -110 269.24 123.999 GPRESSURE: 49184000 38.6343 330.956 -140.784 318.052 -92.6431 127.461 -251.152 254.322 90.8771 PRESSAVG: 49184000 -47.2223 -50.6202 47.0621 -50.6202 -11.0846 -23.5657 47.0621 -23.5657 8.06064 GPRESSAVG: 49184000 -49.8674 -51.1441 46.0904 -50.0789 -9.53045 -23.5801 44.8572 -23.3775 8.48955 TIMING: 49184000 CPU: 69675.3, 0.00841744/step Wall: 69675.3, 0.00841744/step, 1.90795 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49184000 1908.6245 10532.0978 6869.1141 76.4722 -67902.0774 -614.3024 0.0000 0.0000 21863.1740 -27266.8972 308.9596 -49130.0712 -27091.0035 310.2718 1.6866 12.2894 310755.0974 -16.7488 -16.9694 LDB: ============= START OF LOAD BALANCING ============== 69680 LDB: ============== END OF LOAD BALANCING =============== 69680 LDB: =============== DONE WITH MIGRATION ================ 69680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69680.4 LDB: Largest compute 127 load 0.041356 is 13.9% of average load 0.296867 LDB: Average compute 0.010215 is 3.4% of average load 0.296867 LDB: TIME 69680.4 LOAD: AVG 0.296867 MAX 0.32489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69680.4 LOAD: AVG 0.296867 MAX 0.32489 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69680.4 LOAD: AVG 0.296867 MAX 0.312571 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69680.4 LDB: =============== DONE WITH MIGRATION ================ 69680.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49184500 30.2924 614.403 116.703 614.403 -458.556 241.878 116.703 241.878 129.714 GPRESSURE: 49184500 1.54992 514.433 43.4324 512.219 -412.192 88.2499 306.199 162.319 64.521 PRESSAVG: 49184500 -18.5712 -42.1219 49.7125 -42.1219 66.0988 58.808 49.7125 58.808 22.5843 GPRESSAVG: 49184500 -19.2063 -42.3324 48.6037 -41.9245 65.2683 59.8042 50.154 59.819 23.1503 TIMING: 49184500 CPU: 69679.5, 0.00841751/step Wall: 69679.5, 0.00841751/step, 1.9068 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49184500 1892.8269 10263.0221 6924.8562 94.3616 -67677.6720 -547.1716 0.0000 0.0000 21934.9920 -27114.7849 309.9744 -49049.7769 -26946.0240 310.1524 -99.5166 -115.3738 312615.5063 23.3706 23.0708 WRITING COORDINATES TO DCD FILE AT STEP 49185000 WRITING COORDINATES TO RESTART FILE AT STEP 49185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49185000 138.979 0.493087 331.237 0.493087 141.063 -142.113 331.237 -142.113 -294.203 GPRESSURE: 49185000 222.838 -31.5914 205.927 -237.962 155.106 -36.9316 67.5215 -129.113 -325.581 PRESSAVG: 49185000 -28.2791 -17.5871 21.6818 -17.5871 54.7771 44.054 21.6818 44.054 -13.104 GPRESSAVG: 49185000 -29.7172 -18.9396 21.9218 -15.6828 55.4067 44.6979 19.6467 47.0003 -10.023 TIMING: 49185000 CPU: 69683.7, 0.00840528/step Wall: 69683.7, 0.00840528/step, 1.90286 hours remaining, 3852.460938 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: 49185000 1834.6238 10366.0053 6879.9755 83.8110 -67914.6021 -650.1974 0.0000 0.0000 21990.3468 -27410.0371 310.7567 -49400.3839 -27230.6004 309.9358 -4.7202 17.4546 310265.4750 4.4646 5.2222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49185000 PRESSURE: 49185500 -502.012 -21.5214 157.666 -21.5214 -30.2182 155.978 157.666 155.978 102.477 GPRESSURE: 49185500 -516.625 -47.3863 81.5518 -180.521 33.2181 92.4296 -15.109 231.465 120.22 PRESSAVG: 49185500 -64.0288 -68.5694 35.0141 -68.5694 -32.7289 52.5828 35.0141 52.5828 -7.86448 GPRESSAVG: 49185500 -62.7061 -66.1393 36.6101 -69.0208 -30.6189 50.8698 35.2388 51.6775 -8.83004 TIMING: 49185500 CPU: 69687.9, 0.00840116/step Wall: 69687.9, 0.00840116/step, 1.90076 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49185500 1876.7441 10244.3104 6936.1953 80.5248 -67864.8703 -569.7404 0.0000 0.0000 21778.4348 -27518.4012 307.7621 -49296.8361 -27347.0000 309.4305 -143.2511 -121.0623 311888.5604 -34.8740 -34.0517 LDB: ============= START OF LOAD BALANCING ============== 69693.5 LDB: ============== END OF LOAD BALANCING =============== 69693.5 LDB: =============== DONE WITH MIGRATION ================ 69693.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69693.8 LDB: Largest compute 754 load 0.038651 is 13.1% of average load 0.295756 LDB: Average compute 0.010199 is 3.4% of average load 0.295756 LDB: TIME 69693.8 LOAD: AVG 0.295756 MAX 0.319113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69693.8 LOAD: AVG 0.295756 MAX 0.319113 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69693.8 LOAD: AVG 0.295756 MAX 0.311743 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69693.8 LDB: =============== DONE WITH MIGRATION ================ 69693.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49186000 694.149 198.895 -229.027 198.895 20.6595 40.8513 -229.027 40.8513 494.473 GPRESSURE: 49186000 705.132 -67.0866 -312.116 322.717 169.019 116.327 -9.15671 -48.476 427.93 PRESSAVG: 49186000 38.6206 -44.5137 -52.1159 -44.5137 -31.2327 7.08466 -52.1159 7.08466 30.2756 GPRESSAVG: 49186000 39.2766 -45.897 -50.8291 -43.7089 -33.1963 6.33812 -51.5337 8.37351 30.5404 TIMING: 49186000 CPU: 69692.1, 0.00845676/step Wall: 69692.1, 0.00845676/step, 1.91217 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49186000 1862.6393 10257.8819 6808.6909 81.8769 -68094.9050 -255.0257 0.0000 0.0000 22018.1097 -27320.7320 311.1490 -49338.8417 -27149.8358 308.8682 403.0936 434.0270 311458.5565 12.5545 12.2069 PRESSURE: 49186500 54.1738 -146.233 -359.083 -146.233 -413.528 -373.059 -359.083 -373.059 -363.985 GPRESSURE: 49186500 -137.33 -93.5553 -371.846 -142.135 -269.489 -281.991 -148.331 -263.764 -230.442 PRESSAVG: 49186500 3.4848 -10.021 35.4655 -10.021 -15.2361 6.26815 35.4655 6.26815 29.1881 GPRESSAVG: 49186500 4.25781 -12.5051 35.0427 -10.4948 -14.7424 8.10321 37.9425 6.68383 28.4537 TIMING: 49186500 CPU: 69696.3, 0.00836928/step Wall: 69696.3, 0.00836928/step, 1.89122 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49186500 1851.9222 10358.0739 6859.6127 82.5423 -67842.4410 -716.5150 0.0000 0.0000 21907.4750 -27499.3299 309.5856 -49406.8050 -27323.9386 309.7584 -241.1132 -212.4202 311901.0454 5.8123 5.9897 PRESSURE: 49187000 -356.77 -43.5122 387.457 -43.5122 -129.263 52.3242 387.457 52.3242 -809.049 GPRESSURE: 49187000 -139.519 -250.768 390.849 22.9167 -399.017 78.9461 253.265 -237.493 -680.359 PRESSAVG: 49187000 -66.4588 -35.2636 -3.68523 -35.2636 44.3356 40.1926 -3.68523 40.1926 -40.835 GPRESSAVG: 49187000 -65.7525 -35.6517 -3.74772 -36.4836 42.2495 39.8302 -1.7981 39.2787 -38.8333 TIMING: 49187000 CPU: 69700.5, 0.00836867/step Wall: 69700.5, 0.00836867/step, 1.88992 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49187000 1920.1374 10332.3569 6867.4483 75.7094 -67723.3510 -756.7254 0.0000 0.0000 21772.0526 -27512.3718 307.6719 -49284.4244 -27342.4994 308.8881 -431.6941 -406.2981 311474.3185 -20.9860 -20.7788 PRESSURE: 49187500 -475.393 -149.101 232.551 -149.101 226.839 -97.803 232.551 -97.803 209.179 GPRESSURE: 49187500 -268.184 -61.2812 90.9834 -39.2472 250.953 -174.65 378.257 -63.7344 17.4849 PRESSAVG: 49187500 25.3998 -45.137 88.3786 -45.137 3.08567 22.6895 88.3786 22.6895 -3.0869 GPRESSAVG: 49187500 26.5396 -46.1022 87.9017 -45.7175 3.02184 21.5964 91.4601 24.2567 -2.82787 TIMING: 49187500 CPU: 69704.7, 0.00844991/step Wall: 69704.7, 0.00844991/step, 1.9071 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49187500 1875.6678 10237.8482 6834.9177 89.3260 -67823.8084 -652.1466 0.0000 0.0000 21762.9935 -27675.2018 307.5439 -49438.1954 -27502.2358 309.5313 -13.1250 0.0849 310995.8393 8.4662 8.9112 LDB: ============= START OF LOAD BALANCING ============== 69706.9 LDB: ============== END OF LOAD BALANCING =============== 69706.9 LDB: =============== DONE WITH MIGRATION ================ 69707 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69707.3 LDB: Largest compute 952 load 0.039879 is 13.4% of average load 0.296668 LDB: Average compute 0.010188 is 3.4% of average load 0.296668 LDB: TIME 69707.3 LOAD: AVG 0.296668 MAX 0.329155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69707.3 LOAD: AVG 0.296668 MAX 0.329155 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69707.3 LOAD: AVG 0.296668 MAX 0.312873 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69707.3 LDB: =============== DONE WITH MIGRATION ================ 69707.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49188000 28.89 -72.6212 126.831 -72.6212 -556.085 -207.799 126.831 -207.799 -135.363 GPRESSURE: 49188000 107.933 97.5406 22.4907 -248.798 -388.935 -281.759 -5.43025 -397.392 -255.407 PRESSAVG: 49188000 4.64001 -67.7227 73.0518 -67.7227 -26.1166 27.6681 73.0518 27.6681 -2.43981 GPRESSAVG: 49188000 4.32499 -68.5722 74.889 -67.6455 -26.1222 28.23 70.2501 26.0986 -3.40775 TIMING: 49188000 CPU: 69708.9, 0.00840715/step Wall: 69708.9, 0.00840715/step, 1.89628 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49188000 1858.5473 10349.8851 6844.7220 82.8369 -67832.1955 -594.7645 0.0000 0.0000 21949.0687 -27341.9001 310.1734 -49290.9688 -27169.6188 308.2955 -220.8529 -178.8031 310690.1707 -7.9721 -8.4017 PRESSURE: 49188500 -368.003 72.4343 108.597 72.4343 69.3788 -236.402 108.597 -236.402 5.61216 GPRESSURE: 49188500 -322.219 14.7289 151.15 38.6142 134.753 -362.7 174.475 -200.154 -74.8411 PRESSAVG: 49188500 -20.7538 3.30081 51.1829 3.30081 38.0968 22.6807 51.1829 22.6807 -21.8643 GPRESSAVG: 49188500 -21.5492 5.12517 51.8124 2.59713 37.4606 21.1558 52.293 23.6277 -20.8438 TIMING: 49188500 CPU: 69713.1, 0.00834598/step Wall: 69713.1, 0.00834598/step, 1.88132 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49188500 1835.6884 10136.4209 6852.6674 74.3167 -67851.4495 -597.3550 0.0000 0.0000 21877.4461 -27672.2650 309.1612 -49549.7111 -27487.7972 309.0730 -97.6708 -87.4359 310752.8347 -1.5071 -1.6441 PRESSURE: 49189000 199.611 -376.25 -55.3023 -376.25 127.979 -124.882 -55.3023 -124.882 -223.642 GPRESSURE: 49189000 8.77642 -181.364 -31.6265 -421.768 201.956 -120.505 -348.728 -237.87 -15.9015 PRESSAVG: 49189000 47.4731 -40.2297 2.74472 -40.2297 27.2062 42.768 2.74472 42.768 -13.5587 GPRESSAVG: 49189000 46.4835 -41.0008 3.33282 -37.2914 26.8289 40.9671 2.60094 41.2999 -12.941 TIMING: 49189000 CPU: 69717.3, 0.00834786/step Wall: 69717.3, 0.00834786/step, 1.88059 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49189000 1835.5654 10380.3047 6846.2005 74.7291 -67533.6090 -719.5201 0.0000 0.0000 21729.8896 -27386.4398 307.0760 -49116.3294 -27223.6703 308.0433 34.6492 64.9437 311934.9934 20.3735 20.1238 LDB: ============= START OF LOAD BALANCING ============== 69720.3 LDB: ============== END OF LOAD BALANCING =============== 69720.3 LDB: =============== DONE WITH MIGRATION ================ 69720.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69720.7 LDB: Largest compute 952 load 0.042766 is 14.4% of average load 0.297631 LDB: Average compute 0.010211 is 3.4% of average load 0.297631 LDB: TIME 69720.7 LOAD: AVG 0.297631 MAX 0.31692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69720.7 LOAD: AVG 0.297631 MAX 0.31692 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69720.7 LOAD: AVG 0.297631 MAX 0.313418 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69720.7 LDB: =============== DONE WITH MIGRATION ================ 69720.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49189500 474.995 2.92328 19.7417 2.92328 707.39 86.1247 19.7417 86.1247 1278.85 GPRESSURE: 49189500 541.474 120.104 166.185 -27.1296 706.721 -77.182 119.212 84.9459 1250.79 PRESSAVG: 49189500 -83.6456 -1.49982 34.2222 -1.49982 56.3629 10.0512 34.2222 10.0512 -1.54933 GPRESSAVG: 49189500 -83.461 -0.993603 33.2004 -1.68377 55.727 8.59595 36.975 9.49296 -1.02665 TIMING: 49189500 CPU: 69721.5, 0.00842224/step Wall: 69721.5, 0.00842224/step, 1.89617 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49189500 1845.2422 10097.2163 6868.3226 86.8082 -67896.3511 -527.0693 0.0000 0.0000 22032.0332 -27493.7978 311.3458 -49525.8310 -27314.2579 308.6253 820.4119 832.9948 308766.0019 -9.6107 -9.5869 PRESSURE: 49190000 -281.745 -179.825 343.322 -179.825 368.923 -107.197 343.322 -107.197 -93.4741 GPRESSURE: 49190000 -184.705 -38.1101 291.794 93.346 318.216 -166.407 274.863 8.72618 -47.5371 PRESSAVG: 49190000 -55.1469 -17.8656 140.765 -17.8656 47.7599 36.2049 140.765 36.2049 1.23146 GPRESSAVG: 49190000 -55.3004 -17.8818 140.114 -15.7299 46.3692 37.4846 139.716 38.353 1.38956 TIMING: 49190000 CPU: 69725.7, 0.00837028/step Wall: 69725.7, 0.00837028/step, 1.88331 hours remaining, 3852.460938 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: 49190000 1850.2508 10249.4711 6873.5947 93.6958 -67730.5914 -687.4186 0.0000 0.0000 21985.9512 -27365.0464 310.6946 -49350.9977 -27187.7938 309.6012 -2.0987 28.6580 310464.0083 -2.0519 -2.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49190000 WRITING COORDINATES TO DCD FILE AT STEP 49190000 WRITING COORDINATES TO RESTART FILE AT STEP 49190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49190500 -18.7916 -104.419 -103.693 -104.419 512.608 -445.176 -103.693 -445.176 147.972 GPRESSURE: 49190500 -231.285 -129.378 -97.8852 -191.47 627.7 -330.296 -118.145 -223.239 253.071 PRESSAVG: 49190500 -84.5821 -21.8126 33.1337 -21.8126 55.4548 26.5612 33.1337 26.5612 -29.3673 GPRESSAVG: 49190500 -84.9348 -22.6522 32.6825 -23.0871 57.0738 26.6526 35.5196 28.0225 -30.1747 TIMING: 49190500 CPU: 69729.8, 0.00837393/step Wall: 69729.8, 0.00837393/step, 1.88297 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49190500 1832.0121 10346.8218 6824.0474 76.0770 -67406.5241 -814.7718 0.0000 0.0000 22084.3067 -27058.0308 312.0845 -49142.3375 -26891.5421 310.0145 213.9297 216.4957 310019.2928 -19.4982 -19.3452 LDB: ============= START OF LOAD BALANCING ============== 69733.8 LDB: ============== END OF LOAD BALANCING =============== 69733.8 LDB: =============== DONE WITH MIGRATION ================ 69733.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69734.1 LDB: Largest compute 952 load 0.041944 is 14.1% of average load 0.297061 LDB: Average compute 0.010214 is 3.4% of average load 0.297061 LDB: TIME 69734.1 LOAD: AVG 0.297061 MAX 0.322049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69734.1 LOAD: AVG 0.297061 MAX 0.322049 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69734.1 LOAD: AVG 0.297061 MAX 0.313214 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69734.1 LDB: =============== DONE WITH MIGRATION ================ 69734.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49191000 13.4492 -70.9125 -63.8943 -70.9125 17.0532 153.925 -63.8943 153.925 -333.072 GPRESSURE: 49191000 129.936 -16.8046 -73.5039 -43.8239 -53.2064 81.0437 -79.7613 231.919 -272.442 PRESSAVG: 49191000 -22.623 -28.08 -16.8642 -28.08 4.37822 -0.125932 -16.8642 -0.125932 17.0607 GPRESSAVG: 49191000 -22.2583 -28.9446 -15.9607 -27.5386 3.19616 -2.1202 -17.2921 -2.1386 16.4869 TIMING: 49191000 CPU: 69734.1, 0.00840812/step Wall: 69734.1, 0.00840812/step, 1.88949 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49191000 1873.7712 10374.8217 6823.3237 71.8372 -67839.5556 -567.5162 0.0000 0.0000 21932.3283 -27330.9897 309.9368 -49263.3180 -27161.2812 310.1513 -100.8566 -65.2374 310127.1548 -0.3947 -0.8584 PRESSURE: 49191500 -195.618 -62.8698 259.433 -62.8698 61.0992 -209.722 259.433 -209.722 48.828 GPRESSURE: 49191500 -105.715 -175.913 459.915 6.64786 128.478 -229.896 95.8698 -23.1469 -55.0767 PRESSAVG: 49191500 -23.7602 -27.3541 5.4902 -27.3541 34.391 -30.0979 5.4902 -30.0979 4.03321 GPRESSAVG: 49191500 -23.6151 -26.9417 6.58213 -27.0478 35.156 -26.6522 4.81026 -32.6504 3.41506 TIMING: 49191500 CPU: 69738.2, 0.00831944/step Wall: 69738.2, 0.00831944/step, 1.86841 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49191500 1905.8138 10343.0474 6809.8912 74.7916 -67861.3727 -520.5047 0.0000 0.0000 21971.2193 -27277.1141 310.4864 -49248.3334 -27108.4532 309.2370 -28.5637 -10.7715 311147.5093 4.8880 4.9853 PRESSURE: 49192000 -220.342 -153.298 -58.7782 -153.298 225.241 309.453 -58.7782 309.453 379.476 GPRESSURE: 49192000 -192.193 210.489 -251.297 -200.093 258.192 219.32 25.7447 176.007 250.781 PRESSAVG: 49192000 -19.704 -35.1906 84.9765 -35.1906 53.0496 17.3144 84.9765 17.3144 18.8302 GPRESSAVG: 49192000 -17.2681 -31.3098 83.9367 -35.0193 52.2191 17.8169 87.0282 17.459 18.9408 TIMING: 49192000 CPU: 69742.4, 0.008349/step Wall: 69742.4, 0.008349/step, 1.87389 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49192000 1896.0681 10349.8583 6777.1498 92.3624 -67816.0969 -715.5772 0.0000 0.0000 22209.5909 -27206.6448 313.8549 -49416.2356 -27038.3445 310.7638 128.1251 105.5930 310249.9407 17.3920 17.9640 LDB: ============= START OF LOAD BALANCING ============== 69747.1 LDB: ============== END OF LOAD BALANCING =============== 69747.1 LDB: =============== DONE WITH MIGRATION ================ 69747.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69747.5 LDB: Largest compute 952 load 0.042442 is 14.3% of average load 0.296994 LDB: Average compute 0.010231 is 3.4% of average load 0.296994 LDB: TIME 69747.5 LOAD: AVG 0.296994 MAX 0.324078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69747.5 LOAD: AVG 0.296994 MAX 0.324078 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69747.5 LOAD: AVG 0.296994 MAX 0.312487 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69747.5 LDB: =============== DONE WITH MIGRATION ================ 69747.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49192500 145.38 118.334 366.314 118.334 -106.132 -109.868 366.314 -109.868 -110.291 GPRESSURE: 49192500 149.043 284.762 334.387 -89.9336 14.0305 -148.886 332.587 52.8966 -207.701 PRESSAVG: 49192500 -18.5045 11.793 15.2893 11.793 22.8662 -53.4684 15.2893 -53.4684 6.11962 GPRESSAVG: 49192500 -17.9859 12.2345 16.2136 11.3357 24.0636 -54.8422 14.1512 -51.2518 7.89984 TIMING: 49192500 CPU: 69746.6, 0.00840364/step Wall: 69746.6, 0.00840364/step, 1.88498 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49192500 1848.9081 10274.4617 6816.3410 78.7975 -67641.9568 -722.0699 0.0000 0.0000 22120.8135 -27224.7049 312.6004 -49345.5184 -27043.3652 310.9669 -23.6810 -14.8757 310342.4599 3.4938 4.6592 PRESSURE: 49193000 393.995 -153.616 -288.91 -153.616 -143.055 178.051 -288.91 178.051 201.711 GPRESSURE: 49193000 393.972 114.74 -390.253 -77.437 -7.34916 159.418 -324.275 216.046 139.947 PRESSAVG: 49193000 53.313 -22.19 15.4291 -22.19 -12.2215 44.469 15.4291 44.469 6.47643 GPRESSAVG: 49193000 53.2911 -23.453 15.8545 -20.9452 -13.6377 46.5534 16.5267 43.9014 7.01896 TIMING: 49193000 CPU: 69750.8, 0.00836998/step Wall: 69750.8, 0.00836998/step, 1.87627 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49193000 1864.2494 10269.8466 6790.9744 80.9892 -67558.1349 -779.5324 0.0000 0.0000 22075.8590 -27255.7486 311.9651 -49331.6076 -27086.4639 310.3508 150.8837 175.5233 310872.8260 15.8560 15.5574 PRESSURE: 49193500 -127.653 -355.444 -309.016 -355.444 -84.1109 67.9959 -309.016 67.9959 -537.341 GPRESSURE: 49193500 -270.641 -293.567 -475.53 -403.029 -6.51924 -36.1865 -238.175 201.906 -426.367 PRESSAVG: 49193500 -41.4711 -7.56314 24.1237 -7.56314 12.2938 -38.9957 24.1237 -38.9957 -9.32867 GPRESSAVG: 49193500 -42.2142 -6.59612 22.8911 -8.58438 13.7575 -41.1446 26.4076 -39.0899 -9.57444 TIMING: 49193500 CPU: 69755, 0.00840429/step Wall: 69755, 0.00840429/step, 1.88279 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49193500 1889.3232 10441.5968 6821.0194 79.7935 -67791.2792 -763.0566 0.0000 0.0000 21858.0806 -27464.5224 308.8876 -49322.6030 -27295.0942 308.4727 -249.7017 -234.5089 310064.1540 -12.8353 -12.6770 LDB: ============= START OF LOAD BALANCING ============== 69760.6 LDB: ============== END OF LOAD BALANCING =============== 69760.6 LDB: =============== DONE WITH MIGRATION ================ 69760.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69760.9 LDB: Largest compute 952 load 0.041862 is 14.1% of average load 0.297642 LDB: Average compute 0.010216 is 3.4% of average load 0.297642 LDB: TIME 69760.9 LOAD: AVG 0.297642 MAX 0.320807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69760.9 LOAD: AVG 0.297642 MAX 0.320807 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69760.9 LOAD: AVG 0.297642 MAX 0.313837 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69760.9 LDB: =============== DONE WITH MIGRATION ================ 69760.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49194000 73.2114 21.8849 415.72 21.8849 -50.8789 46.9513 415.72 46.9513 -18.6014 GPRESSURE: 49194000 88.0892 -47.7609 522.002 -23.476 28.0312 73.7841 6.82924 0.357243 -48.8799 PRESSAVG: 49194000 8.58249 47.3348 38.7892 47.3348 -14.6186 -10.5905 38.7892 -10.5905 -18.7909 GPRESSAVG: 49194000 9.54994 46.5643 38.169 47.3267 -15.6453 -10.5979 37.3796 -12.0223 -19.1445 TIMING: 49194000 CPU: 69759.2, 0.00841074/step Wall: 69759.2, 0.00841075/step, 1.88307 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49194000 1830.6215 10462.0471 6901.6628 91.1389 -67881.4863 -675.8612 0.0000 0.0000 21911.1202 -27360.7570 309.6371 -49271.8772 -27192.1198 310.2364 1.2437 22.4135 310294.9439 -8.2757 -8.4133 PRESSURE: 49194500 -73.5657 -306.267 743.509 -306.267 -346.88 -457.137 743.509 -457.137 -149.587 GPRESSURE: 49194500 -105.807 -424.605 594.432 -174.474 -300.77 -372.16 659.258 -280.661 -99.4981 PRESSAVG: 49194500 -21.6284 31.0004 42.6769 31.0004 26.0563 13.7247 42.6769 13.7247 17.5475 GPRESSAVG: 49194500 -23.3974 30.647 42.6629 30.6444 26.4742 13.1172 45.6666 14.2652 16.636 TIMING: 49194500 CPU: 69763.4, 0.00840726/step Wall: 69763.4, 0.00840726/step, 1.88112 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49194500 1824.1937 10262.5469 6875.4848 80.8623 -67928.5161 -546.6441 0.0000 0.0000 21896.7548 -27535.3177 309.4341 -49432.0725 -27359.0810 309.4899 -190.0108 -168.6919 308969.4970 7.3251 6.5709 WRITING COORDINATES TO DCD FILE AT STEP 49195000 WRITING COORDINATES TO RESTART FILE AT STEP 49195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49195000 -519.733 -277.297 -254.688 -277.297 -650.624 147.429 -254.688 147.429 -740.478 GPRESSURE: 49195000 -517.364 -218.288 -223.167 -263.883 -580.178 253.669 -226.531 10.9475 -701.512 PRESSAVG: 49195000 -23.4242 41.6724 -2.11777 41.6724 -25.7675 -18.9736 -2.11777 -18.9736 -18.9314 GPRESSAVG: 49195000 -22.8394 41.7371 0.93924 39.7821 -28.3433 -16.6196 -1.55356 -19.7524 -21.0969 TIMING: 49195000 CPU: 69767.6, 0.00839743/step Wall: 69767.6, 0.00839743/step, 1.87776 hours remaining, 3852.460938 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: 49195000 1898.8128 10332.3812 6881.9564 86.7043 -67591.8575 -811.6955 0.0000 0.0000 22002.5558 -27201.1424 310.9292 -49203.6983 -27024.4356 310.2809 -636.9449 -599.6848 311109.9683 -22.7077 -24.0932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49195000 PRESSURE: 49195500 -440.153 -61.7045 56.8495 -61.7045 -280.927 80.5332 56.8495 80.5332 -220.606 GPRESSURE: 49195500 -436.81 -146.626 212.603 -67.1955 -400.197 62.7696 -120.309 41.0814 -10.8113 PRESSAVG: 49195500 -31.0774 92.716 -36.3179 92.716 21.5959 43.8475 -36.3179 43.8475 -0.329354 GPRESSAVG: 49195500 -31.3195 92.5735 -32.9779 91.7008 22.0685 45.5392 -36.3145 46.0402 2.01326 TIMING: 49195500 CPU: 69771.8, 0.00844748/step Wall: 69771.8, 0.00844748/step, 1.88778 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49195500 1830.5463 10254.9671 6837.9343 74.8307 -67743.9667 -753.7717 0.0000 0.0000 22085.3490 -27414.1110 312.0992 -49499.4600 -27234.7403 310.2398 -313.8954 -282.6061 311697.1721 -3.2703 -2.4126 LDB: ============= START OF LOAD BALANCING ============== 69774 LDB: ============== END OF LOAD BALANCING =============== 69774 LDB: =============== DONE WITH MIGRATION ================ 69774 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69774.4 LDB: Largest compute 952 load 0.040138 is 13.5% of average load 0.296828 LDB: Average compute 0.010215 is 3.4% of average load 0.296828 LDB: TIME 69774.4 LOAD: AVG 0.296828 MAX 0.318704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69774.4 LOAD: AVG 0.296828 MAX 0.318704 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69774.4 LOAD: AVG 0.296828 MAX 0.313019 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69774.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69774.4 PRESSURE: 49196000 -162.98 160.944 -64.4818 160.944 -769.855 -22.6201 -64.4818 -22.6201 155.287 GPRESSURE: 49196000 -116.993 343.868 -31.4547 -37.9517 -710.415 37.0751 106.482 -234.073 196.121 PRESSAVG: 49196000 -9.99249 41.4101 -27.6844 41.4101 77.7451 90.9435 -27.6844 90.9435 7.84764 GPRESSAVG: 49196000 -8.16244 40.3865 -29.8419 43.7951 78.0627 90.4697 -24.0756 87.2501 7.56083 TIMING: 49196000 CPU: 69776, 0.00844463/step Wall: 69776, 0.00844462/step, 1.88597 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49196000 1839.9580 10290.4705 6911.2297 90.1022 -67637.0636 -738.5257 0.0000 0.0000 21888.1757 -27355.6532 309.3129 -49243.8289 -27188.3343 310.0511 -259.1824 -210.4291 311179.4352 25.2001 25.8204 PRESSURE: 49196500 140.919 -180.332 180.186 -180.332 -409.056 18.2385 180.186 18.2385 -383.456 GPRESSURE: 49196500 363.648 -110.498 221.412 -179.885 -367.349 111.815 121.372 -69.6707 -588.363 PRESSAVG: 49196500 -13.4232 -28.2588 -20.0894 -28.2588 1.04589 29.2921 -20.0894 29.2921 4.0196 GPRESSAVG: 49196500 -15.2185 -26.6122 -22.1005 -28.1845 2.27202 27.8605 -21.1807 30.9204 3.34393 TIMING: 49196500 CPU: 69780.2, 0.0083522/step Wall: 69780.2, 0.0083522/step, 1.86416 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49196500 1859.1149 10369.6231 6889.5716 81.0290 -67944.5555 -551.7420 0.0000 0.0000 22093.8880 -27203.0708 312.2199 -49296.9588 -27026.6623 309.6043 -217.1978 -197.3545 311008.8448 -2.7859 -3.2009 PRESSURE: 49197000 -644.459 92.3559 -101.435 92.3559 -261.825 -26.8243 -101.435 -26.8243 -241.666 GPRESSURE: 49197000 -588.317 28.0123 -53.1535 58.2815 -311.117 28.5815 242.208 -252.897 -249.619 PRESSAVG: 49197000 -52.3967 -32.4376 72.8768 -32.4376 64.7503 20.6994 72.8768 20.6994 -35.309 GPRESSAVG: 49197000 -53.9685 -32.843 73.8536 -32.9089 63.0574 20.7317 72.7763 22.089 -33.0551 TIMING: 49197000 CPU: 69784.4, 0.00834366/step Wall: 69784.4, 0.00834366/step, 1.8611 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49197000 1907.2252 10283.1906 6837.6521 84.1483 -67722.6436 -652.1331 0.0000 0.0000 22236.7300 -27025.8305 314.2385 -49262.5605 -26850.8992 310.9120 -382.6503 -383.0177 312108.1773 -7.6518 -7.9887 LDB: ============= START OF LOAD BALANCING ============== 69787.4 LDB: ============== END OF LOAD BALANCING =============== 69787.4 LDB: =============== DONE WITH MIGRATION ================ 69787.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69787.8 LDB: Largest compute 3200 load 0.041212 is 13.9% of average load 0.296465 LDB: Average compute 0.010190 is 3.4% of average load 0.296465 LDB: TIME 69787.8 LOAD: AVG 0.296465 MAX 0.318505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69787.8 LOAD: AVG 0.296465 MAX 0.318505 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69787.8 LOAD: AVG 0.296465 MAX 0.312402 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69787.8 LDB: =============== DONE WITH MIGRATION ================ 69787.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49197500 -100.577 -83.2405 -62.2743 -83.2405 493.5 544.412 -62.2743 544.412 558.445 GPRESSURE: 49197500 139.431 -241.349 -126.153 -247.456 593.953 416.603 -80.9127 225.393 292.152 PRESSAVG: 49197500 30.7098 -11.7371 -34.1707 -11.7371 32.6294 93.0222 -34.1707 93.0222 40.9816 GPRESSAVG: 49197500 31.6387 -13.2207 -33.512 -11.7493 32.1794 90.979 -37.348 93.3485 39.068 TIMING: 49197500 CPU: 69788.6, 0.00839579/step Wall: 69788.6, 0.00839579/step, 1.87156 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49197500 1854.1798 10446.5207 6845.2900 84.1766 -67914.8168 -406.5095 0.0000 0.0000 21860.9240 -27230.2352 308.9278 -49091.1592 -27064.1292 311.5290 317.1226 341.8453 311645.1100 34.7736 34.2953 PRESSURE: 49198000 -388.971 196.533 -214.422 196.533 110.92 -132.305 -214.422 -132.305 313.862 GPRESSURE: 49198000 -325.927 -16.0028 -170.335 425.64 158.089 52.7542 -231.207 -219.87 321.589 PRESSAVG: 49198000 83.531 5.42129 6.75599 5.42129 -75.6415 20.8148 6.75599 20.8148 -11.6677 GPRESSAVG: 49198000 82.4013 5.59334 7.55758 4.69941 -75.0942 21.423 5.91715 19.521 -11.7382 TIMING: 49198000 CPU: 69792.8, 0.0083643/step Wall: 69792.8, 0.0083643/step, 1.86338 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49198000 1844.1163 10299.1928 6934.0686 86.9093 -67894.8661 -623.9422 0.0000 0.0000 21881.4406 -27473.0807 309.2177 -49354.5213 -27307.0952 309.3025 11.9370 51.2505 310868.8088 -1.2594 -1.4770 PRESSURE: 49198500 -629.133 -397.055 63.9007 -397.055 181.828 185.281 63.9007 185.281 -507.351 GPRESSURE: 49198500 -586.415 -623.896 -40.4835 -369.587 232.71 262.834 -78.6378 251.413 -525.6 PRESSAVG: 49198500 52.7376 7.83973 -3.79625 7.83973 -78.5355 7.5463 -3.79625 7.5463 -13.6038 GPRESSAVG: 49198500 52.7861 8.97069 -3.96653 10.1118 -77.7372 8.18755 -3.17118 6.84964 -13.8833 TIMING: 49198500 CPU: 69796.9, 0.0083838/step Wall: 69796.9, 0.0083838/step, 1.86656 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49198500 1886.6322 10331.6138 6834.3808 69.4901 -67736.4518 -765.2114 0.0000 0.0000 21968.0377 -27411.5085 310.4414 -49379.5462 -27237.5555 309.3874 -318.2183 -293.1016 311709.0598 -13.1339 -12.9448 LDB: ============= START OF LOAD BALANCING ============== 69800.9 LDB: ============== END OF LOAD BALANCING =============== 69800.9 LDB: =============== DONE WITH MIGRATION ================ 69800.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69801.2 LDB: Largest compute 130 load 0.041800 is 14.1% of average load 0.296099 LDB: Average compute 0.010184 is 3.4% of average load 0.296099 LDB: TIME 69801.2 LOAD: AVG 0.296099 MAX 0.318514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69801.2 LOAD: AVG 0.296099 MAX 0.318514 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69801.2 LOAD: AVG 0.296099 MAX 0.312017 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69801.2 LDB: =============== DONE WITH MIGRATION ================ 69801.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49199000 -58.4577 -220.265 223.134 -220.265 331.088 -431.746 223.134 -431.746 -46.4081 GPRESSURE: 49199000 -10.2037 -359.279 272.603 -140.439 156.065 -513.854 452.618 -559.35 108.074 PRESSAVG: 49199000 -35.5012 4.98446 -32.9637 4.98446 -18.3903 42.8574 -32.9637 42.8574 -27.3791 GPRESSAVG: 49199000 -33.6499 5.57532 -32.9775 6.51038 -19.3149 43.6823 -33.2985 40.2959 -27.0004 TIMING: 49199000 CPU: 69801.1, 0.00838548/step Wall: 69801.1, 0.00838548/step, 1.86577 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49199000 1901.6153 10453.8672 6836.9666 71.8882 -68147.3359 -477.7026 0.0000 0.0000 21950.3867 -27410.3144 310.1920 -49360.7011 -27231.2377 309.9892 75.4074 84.6451 311543.5258 -27.0902 -26.6551 PRESSURE: 49199500 173.012 -531.397 -29.4371 -531.397 269.235 -243.558 -29.4371 -243.558 550.955 GPRESSURE: 49199500 357.815 -251.651 -66.2387 -395.865 219.779 -261.662 16.7701 -240.049 512.172 PRESSAVG: 49199500 -28.5117 -30.9856 4.45538 -30.9856 41.8795 27.2917 4.45538 27.2917 -11.3526 GPRESSAVG: 49199500 -30.2584 -30.1106 5.74091 -33.2638 41.7629 29.2415 2.66673 25.7822 -9.51218 TIMING: 49199500 CPU: 69805.3, 0.00836403/step Wall: 69805.3, 0.00836403/step, 1.85984 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49199500 1831.7593 10177.5908 6853.7006 85.5173 -68066.7492 -437.1305 0.0000 0.0000 22092.9025 -27462.4092 312.2060 -49555.3118 -27278.9416 309.6258 331.0674 363.2555 310361.5687 0.6718 0.6641 WRITING COORDINATES TO DCD FILE AT STEP 49200000 WRITING COORDINATES TO RESTART FILE AT STEP 49200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49200000 -164.575 116.18 81.7451 116.18 -63.3983 269.87 81.7451 269.87 -305.987 GPRESSURE: 49200000 -141.005 -2.18952 311.52 218.729 18.5189 341.527 167.196 252.959 -323.529 PRESSAVG: 49200000 1.01924 -38.8009 15.5992 -38.8009 17.1697 52.9889 15.5992 52.9889 -16.8034 GPRESSAVG: 49200000 0.35393 -37.5228 15.9458 -38.7971 16.5232 54.9859 17.2364 54.9971 -16.6087 TIMING: 49200000 CPU: 69809.5, 0.00835058/step Wall: 69809.5, 0.00835058/step, 1.85568 hours remaining, 3852.460938 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: 49200000 1886.8676 10333.2728 6852.1048 84.3826 -67720.2695 -523.2807 0.0000 0.0000 21893.3985 -27193.5239 309.3867 -49086.9224 -27016.9379 309.5845 -177.9867 -148.6718 312834.9839 0.4619 0.0895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49200000 LDB: ============= START OF LOAD BALANCING ============== 69814.3 LDB: ============== END OF LOAD BALANCING =============== 69814.3 LDB: =============== DONE WITH MIGRATION ================ 69814.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69814.6 LDB: Largest compute 130 load 0.040751 is 13.7% of average load 0.296654 LDB: Average compute 0.010198 is 3.4% of average load 0.296654 LDB: TIME 69814.6 LOAD: AVG 0.296654 MAX 0.316495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69814.6 LOAD: AVG 0.296654 MAX 0.316495 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69814.6 LOAD: AVG 0.296654 MAX 0.31291 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69814.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69814.6 PRESSURE: 49200500 -66.9102 -189.198 173.433 -189.198 -818.737 79.6034 173.433 79.6034 120.566 GPRESSURE: 49200500 84.5441 -147.799 51.9042 -257.186 -773.247 26.121 445.089 -161.142 52.3895 PRESSAVG: 49200500 21.0507 -26.98 -17.3523 -26.98 27.0853 -32.3828 -17.3523 -32.3828 25.4984 GPRESSAVG: 49200500 23.3441 -26.2244 -17.6609 -28.8582 27.8292 -31.9189 -14.017 -31.528 26.0071 TIMING: 49200500 CPU: 69813.7, 0.00848799/step Wall: 69813.7, 0.00848799/step, 1.88504 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49200500 1885.3437 10259.3495 6903.1257 84.5493 -67519.8575 -676.9345 0.0000 0.0000 21927.6348 -27136.7891 309.8705 -49064.4239 -26960.6222 310.3752 -255.0269 -212.1046 311646.8667 24.5448 25.7268 PRESSURE: 49201000 -934.094 -0.518167 116.174 -0.518167 -275.796 -256.378 116.174 -256.378 -695.703 GPRESSURE: 49201000 -839.703 -186.209 -36.1438 -132.231 -309.424 -274.609 105.735 -302.783 -676.217 PRESSAVG: 49201000 53.1444 -16.3087 -12.6447 -16.3087 12.5944 -29.9167 -12.6447 -29.9167 35.3165 GPRESSAVG: 49201000 53.6453 -17.8963 -10.6553 -16.2074 11.7529 -28.1121 -12.519 -28.4435 34.0179 TIMING: 49201000 CPU: 69817.9, 0.0083488/step Wall: 69817.9, 0.0083488/step, 1.85297 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49201000 1935.1678 10401.1696 6931.5584 89.8155 -67377.8825 -863.5440 0.0000 0.0000 22126.1201 -26757.5951 312.6754 -48883.7152 -26586.9302 311.0883 -635.1976 -608.4478 312016.5278 33.6851 33.1387 PRESSURE: 49201500 -3.88411 -19.0973 -4.24242 -19.0973 -0.81993 243.728 -4.24242 243.728 -82.3293 GPRESSURE: 49201500 -11.9106 -138.553 39.7986 -10.6944 -25.2485 92.6388 -57.6383 281.202 20.171 PRESSAVG: 49201500 27.8337 -9.39564 19.3301 -9.39564 -3.32782 -18.8572 19.3301 -18.8572 -11.5977 GPRESSAVG: 49201500 26.6525 -8.23724 18.5328 -9.87691 -1.60752 -19.8652 18.4966 -16.8525 -12.3453 TIMING: 49201500 CPU: 69822.1, 0.00837209/step Wall: 69822.1, 0.00837209/step, 1.85698 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49201500 1868.8742 10350.9078 6892.7849 75.1680 -67951.8554 -533.8473 0.0000 0.0000 22101.0496 -27196.9182 312.3211 -49297.9678 -27021.9532 312.0039 -29.0111 -5.6627 310875.3180 4.3027 4.2332 LDB: ============= START OF LOAD BALANCING ============== 69827.7 LDB: ============== END OF LOAD BALANCING =============== 69827.7 LDB: =============== DONE WITH MIGRATION ================ 69827.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69828 LDB: Largest compute 952 load 0.037959 is 12.8% of average load 0.297101 LDB: Average compute 0.010243 is 3.4% of average load 0.297101 LDB: TIME 69828 LOAD: AVG 0.297101 MAX 0.322821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69828 LOAD: AVG 0.297101 MAX 0.322821 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69828 LOAD: AVG 0.297101 MAX 0.313361 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69828 LDB: =============== DONE WITH MIGRATION ================ 69828 Info: useSync: 1 useProxySync: 0 PRESSURE: 49202000 574.375 -233.289 371.419 -233.289 -172.542 -175.329 371.419 -175.329 454.668 GPRESSURE: 49202000 490.943 -157.886 378.629 -48.1716 -84.4244 -48.9922 543.609 -187.288 457.89 PRESSAVG: 49202000 45.5941 -30.2231 8.89825 -30.2231 -43.1126 -17.016 8.89825 -17.016 10.3262 GPRESSAVG: 49202000 48.1703 -31.8827 8.23715 -31.1768 -42.6047 -15.729 9.70656 -18.938 10.5458 TIMING: 49202000 CPU: 69826.3, 0.00835953/step Wall: 69826.3, 0.00835953/step, 1.85303 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49202000 1815.6858 10249.4527 6890.8871 80.1905 -67758.1105 -572.6661 0.0000 0.0000 22154.4876 -27140.0730 313.0763 -49294.5606 -26950.1382 310.9368 285.5003 288.1362 309746.6813 4.2692 5.3705 PRESSURE: 49202500 799.697 -76.8218 -73.0962 -76.8218 -243.158 171.312 -73.0962 171.312 -2.83128 GPRESSURE: 49202500 738.704 3.94596 -184.526 -142.253 -204.383 95.2967 -180.161 105.649 -24.2155 PRESSAVG: 49202500 63.9432 -17.4327 19.1376 -17.4327 -3.46976 -69.4093 19.1376 -69.4093 -21.4828 GPRESSAVG: 49202500 64.2501 -15.2983 19.2364 -18.7761 -3.42381 -68.7626 18.696 -69.3659 -20.2797 TIMING: 49202500 CPU: 69830.4, 0.00831202/step Wall: 69830.4, 0.00831202/step, 1.84134 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49202500 1900.5144 10422.4601 6896.7479 82.1491 -67911.8631 -535.6592 0.0000 0.0000 21836.0303 -27309.6206 308.5760 -49145.6509 -27141.4117 310.5404 184.5690 170.0352 311400.5444 12.9969 13.5155 PRESSURE: 49203000 -827.481 -168.817 -21.2382 -168.817 26.3449 305.291 -21.2382 305.291 -208.176 GPRESSURE: 49203000 -716.909 -111.687 52.3773 -240.018 81.4348 66.056 -55.5537 97.8506 -273.295 PRESSAVG: 49203000 59.602 -5.57667 40.4432 -5.57667 -36.7923 -33.4734 40.4432 -33.4734 -11.4924 GPRESSAVG: 49203000 60.5479 -7.66036 41.6932 -4.9444 -36.9505 -32.0284 38.5248 -32.7208 -12.666 TIMING: 49203000 CPU: 69834.6, 0.00835084/step Wall: 69834.6, 0.00835084/step, 1.84878 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49203000 1878.6259 10413.2194 6879.1554 91.5161 -67731.4121 -639.7454 0.0000 0.0000 21916.0936 -27192.5471 309.7074 -49108.6407 -27023.1161 309.9505 -336.4374 -302.9232 311776.4219 3.7724 3.6438 PRESSURE: 49203500 -417.981 -67.5872 67.8007 -67.5872 -249.43 181.717 67.8007 181.717 -289.46 GPRESSURE: 49203500 -264.852 115.867 -72.7167 -21.0119 -327.071 213.813 144.388 189.051 -269.8 PRESSAVG: 49203500 35.0819 -33.7241 9.94488 -33.7241 13.157 20.6601 9.94488 20.6601 2.40336 GPRESSAVG: 49203500 36.312 -33.7666 7.05649 -35.1718 14.7222 22.1403 9.72636 21.1621 2.96425 TIMING: 49203500 CPU: 69838.8, 0.00832776/step Wall: 69838.8, 0.00832776/step, 1.84252 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49203500 1946.0264 10337.7564 6896.8402 76.1661 -67478.5367 -780.4956 0.0000 0.0000 21709.6256 -27292.6177 306.7897 -49002.2433 -27111.8356 310.1882 -318.9567 -287.2407 311710.1904 16.8808 17.9995 LDB: ============= START OF LOAD BALANCING ============== 69841 LDB: ============== END OF LOAD BALANCING =============== 69841 LDB: =============== DONE WITH MIGRATION ================ 69841 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69841.3 LDB: Largest compute 138 load 0.039919 is 13.5% of average load 0.295079 LDB: Average compute 0.010184 is 3.5% of average load 0.295079 LDB: TIME 69841.3 LOAD: AVG 0.295079 MAX 0.315934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69841.3 LOAD: AVG 0.295079 MAX 0.315934 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69841.3 LOAD: AVG 0.295079 MAX 0.311238 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69841.4 LDB: =============== DONE WITH MIGRATION ================ 69841.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49204000 -461.947 -258.63 66.4831 -258.63 -435.305 54.9593 66.4831 54.9593 -187.323 GPRESSURE: 49204000 -288.416 -455.843 33.3236 -270.77 -527.216 235.495 -34.9429 -67.2649 -250.488 PRESSAVG: 49204000 36.8981 27.0466 58.762 27.0466 -36.8141 58.0147 58.762 58.0147 20.6522 GPRESSAVG: 49204000 37.2409 28.6618 61.7675 25.697 -35.0258 56.6608 56.8297 56.4115 19.0577 TIMING: 49204000 CPU: 69843, 0.00836729/step Wall: 69843, 0.00836729/step, 1.8501 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49204000 1871.3392 10361.7908 6860.9795 77.2696 -67823.5468 -680.5637 0.0000 0.0000 22037.1152 -27295.6162 311.4176 -49332.7314 -27129.5730 310.8596 -361.5250 -355.3734 312236.8484 6.9121 7.0909 PRESSURE: 49204500 343.406 -123.807 -472.995 -123.807 54.5917 -231.07 -472.995 -231.07 -25.0227 GPRESSURE: 49204500 211.553 -251.217 -270.998 -162.221 179.661 -244.786 -416.308 -100.833 -2.84297 PRESSAVG: 49204500 11.2175 -65.0386 50.1208 -65.0386 -0.608776 -19.7353 50.1208 -19.7353 -3.45076 GPRESSAVG: 49204500 11.2439 -67.6552 50.7953 -64.7212 -0.497254 -20.3656 51.3955 -18.9697 -3.91917 TIMING: 49204500 CPU: 69847.2, 0.008393/step Wall: 69847.2, 0.008393/step, 1.85462 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49204500 1853.3914 10305.7874 6889.3918 82.0543 -67891.8789 -533.8718 0.0000 0.0000 21879.6050 -27415.5208 309.1917 -49295.1258 -27242.1436 309.4073 124.3250 129.4568 310289.8865 2.3860 2.2758 PRESSURE: 49205000 176.706 -93.0493 -125.303 -93.0493 488.325 400.593 -125.303 400.593 74.0093 GPRESSURE: 49205000 198.577 -95.6914 -67.0952 -37.6817 598.532 491.852 -149.104 264.408 24.5556 PRESSAVG: 49205000 -7.38717 -66.4496 -10.8538 -66.4496 -19.1535 78.9151 -10.8538 78.9151 9.95104 GPRESSAVG: 49205000 -5.88021 -67.35 -11.417 -67.0926 -19.6461 77.0855 -8.36733 77.9991 10.9889 TIMING: 49205000 CPU: 69851.4, 0.00840067/step Wall: 69851.4, 0.00840067/step, 1.85515 hours remaining, 3852.460938 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: 49205000 1893.3315 10289.1329 6887.3314 78.1178 -67749.3684 -647.3474 0.0000 0.0000 21937.1215 -27311.6808 310.0045 -49248.8023 -27142.4324 309.0306 246.3468 273.8883 309590.2965 -5.5299 -4.8458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49205000 WRITING COORDINATES TO DCD FILE AT STEP 49205000 WRITING COORDINATES TO RESTART FILE AT STEP 49205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49205000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 69854.4 LDB: ============== END OF LOAD BALANCING =============== 69854.4 LDB: =============== DONE WITH MIGRATION ================ 69854.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69854.8 LDB: Largest compute 952 load 0.039786 is 13.4% of average load 0.296119 LDB: Average compute 0.010216 is 3.4% of average load 0.296119 LDB: TIME 69854.8 LOAD: AVG 0.296119 MAX 0.3228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69854.8 LOAD: AVG 0.296119 MAX 0.3228 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69854.8 LOAD: AVG 0.296119 MAX 0.311298 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69854.8 LDB: =============== DONE WITH MIGRATION ================ 69854.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49205500 -370.991 -0.0419776 -137.634 -0.0419776 -222.371 -122.588 -137.634 -122.588 275.145 GPRESSURE: 49205500 -343.727 234.999 -81.3604 -73.4665 -157.448 -280.972 42.5096 -203.419 308.753 PRESSAVG: 49205500 -30.9795 -64.3316 -14.8838 -64.3316 24.57 35.742 -14.8838 35.742 30.5269 GPRESSAVG: 49205500 -33.4004 -66.747 -17.1557 -62.5965 25.1432 37.6087 -14.0814 35.3854 31.0196 TIMING: 49205500 CPU: 69855.6, 0.0083907/step Wall: 69855.6, 0.0083907/step, 1.85178 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49205500 1850.4360 10296.0747 6836.5125 87.8976 -67478.4090 -760.5025 0.0000 0.0000 22027.7500 -27140.2407 311.2853 -49167.9907 -26966.2639 309.3573 -106.0722 -64.1408 311982.5051 8.0391 7.5875 PRESSURE: 49206000 -310.758 80.1821 -32.8221 80.1821 -190.317 75.8549 -32.8221 75.8549 -197.054 GPRESSURE: 49206000 -248.421 237.65 -28.4018 143.17 -259.668 312.329 -17.2433 203.822 -179.593 PRESSAVG: 49206000 -8.37167 2.60324 28.2647 2.60324 7.16108 65.148 28.2647 65.148 -4.95053 GPRESSAVG: 49206000 -8.7297 2.2274 26.6196 3.12324 6.62466 65.4755 28.1169 65.1296 -5.3669 TIMING: 49206000 CPU: 69859.7, 0.00836014/step Wall: 69859.7, 0.00836014/step, 1.84388 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49206000 1857.2204 10552.0521 6843.7177 90.2415 -67769.4404 -535.6778 0.0000 0.0000 22118.3677 -26843.5187 312.5658 -48961.8864 -26667.5824 311.3182 -232.7096 -229.2274 310702.9022 -2.0537 -2.4906 PRESSURE: 49206500 -282.829 191.144 37.3888 191.144 -373.846 30.6843 37.3888 30.6843 -378.703 GPRESSURE: 49206500 -219.802 61.1048 22.9045 212.691 -387.828 32.2851 -23.3601 -139.915 -406.921 PRESSAVG: 49206500 2.46276 -32.2539 -11.4986 -32.2539 39.4983 -36.314 -11.4986 -36.314 -14.9066 GPRESSAVG: 49206500 1.74789 -31.7411 -12.1023 -33.0351 37.8441 -36.4637 -14.4238 -37.8731 -12.5215 TIMING: 49206500 CPU: 69863.9, 0.00833308/step Wall: 69863.9, 0.00833308/step, 1.83675 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49206500 1921.2828 10450.2867 6828.4708 84.1485 -67563.2289 -712.9404 0.0000 0.0000 21950.0946 -27041.8860 310.1879 -48991.9805 -26865.4030 311.5379 -345.1259 -338.1838 311389.3722 9.0181 9.0235 LDB: ============= START OF LOAD BALANCING ============== 69867.8 LDB: ============== END OF LOAD BALANCING =============== 69867.8 LDB: =============== DONE WITH MIGRATION ================ 69867.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69868.2 LDB: Largest compute 144 load 0.039009 is 13.1% of average load 0.296756 LDB: Average compute 0.010212 is 3.4% of average load 0.296756 LDB: TIME 69868.2 LOAD: AVG 0.296756 MAX 0.328716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69868.2 LOAD: AVG 0.296756 MAX 0.328716 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69868.2 LOAD: AVG 0.296756 MAX 0.31293 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69868.2 LDB: =============== DONE WITH MIGRATION ================ 69868.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49207000 13.7075 -254.011 74.2135 -254.011 49.0093 -102.344 74.2135 -102.344 232.12 GPRESSURE: 49207000 -18.6771 -207.853 70.4889 -211.662 207.653 -120.253 197.195 -152.568 138.405 PRESSAVG: 49207000 -6.17089 -23.4326 33.051 -23.4326 12.891 -12.9838 33.051 -12.9838 -12.3548 GPRESSAVG: 49207000 -3.38482 -25.8578 34.9313 -23.3224 13.9387 -13.595 34.0257 -13.7092 -13.9309 TIMING: 49207000 CPU: 69868.1, 0.00841819/step Wall: 69868.1, 0.00841819/step, 1.85434 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49207000 1900.9504 10387.0681 6855.7105 72.1318 -67744.5273 -501.3162 0.0000 0.0000 22069.7776 -26960.2052 311.8792 -49029.9828 -26787.9150 310.9673 98.2789 109.1269 312056.0797 -1.8783 -1.1257 PRESSURE: 49207500 52.5516 -206.524 -188.719 -206.524 207.017 -113.748 -188.719 -113.748 452.853 GPRESSURE: 49207500 147.47 -372.806 -187.665 -193.805 164.212 -319.045 22.4509 71.6699 477.454 PRESSAVG: 49207500 0.396039 -62.576 -2.07177 -62.576 -8.83705 -39.1355 -2.07177 -39.1355 -32.4978 GPRESSAVG: 49207500 -1.17107 -61.6812 -2.25638 -61.9764 -7.46839 -39.2229 -0.654851 -36.6761 -33.1181 TIMING: 49207500 CPU: 69872.3, 0.00833855/step Wall: 69872.3, 0.00833855/step, 1.83564 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49207500 1866.0578 10508.6858 6913.9396 92.2615 -67739.6913 -630.7258 0.0000 0.0000 22148.5393 -26840.9331 312.9922 -48989.4724 -26668.9570 312.4222 237.4741 263.0451 310765.5657 -13.6463 -13.9192 PRESSURE: 49208000 61.9667 268.088 -171.611 268.088 -77.0264 -32.3075 -171.611 -32.3075 -35.6607 GPRESSURE: 49208000 -62.3777 141.083 -159.74 328.248 62.2668 -92.0741 -120.035 -30.9739 -11.7994 PRESSAVG: 49208000 -6.33133 -75.9198 38.1889 -75.9198 -8.1228 36.0721 38.1889 36.0721 6.02037 GPRESSAVG: 49208000 -7.05444 -74.1938 39.6165 -75.2452 -9.0776 36.0001 38.5346 34.9981 6.76351 TIMING: 49208000 CPU: 69876.4, 0.00833915/step Wall: 69876.4, 0.00833915/step, 1.83461 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49208000 1868.3674 10457.0502 6902.9270 78.4964 -67567.0582 -728.2095 0.0000 0.0000 21798.1709 -27190.2559 308.0410 -48988.4268 -27024.8291 311.9022 -16.9068 -3.9701 309800.8924 -2.8113 -3.1228 LDB: ============= START OF LOAD BALANCING ============== 69881.2 LDB: ============== END OF LOAD BALANCING =============== 69881.2 LDB: =============== DONE WITH MIGRATION ================ 69881.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69881.5 LDB: Largest compute 2936 load 0.038702 is 13.1% of average load 0.296459 LDB: Average compute 0.010206 is 3.4% of average load 0.296459 LDB: TIME 69881.5 LOAD: AVG 0.296459 MAX 0.320862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69881.5 LOAD: AVG 0.296459 MAX 0.320862 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69881.5 LOAD: AVG 0.296459 MAX 0.311617 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69881.5 LDB: =============== DONE WITH MIGRATION ================ 69881.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49208500 150.934 -8.87529 -80.5385 -8.87529 -3.19895 116.762 -80.5385 116.762 -563.027 GPRESSURE: 49208500 164.166 -139.46 14.4425 92.8321 21.1773 52.8653 0.932509 186.158 -551.609 PRESSAVG: 49208500 -3.64506 -31.125 54.8975 -31.125 -7.35887 25.1859 54.8975 25.1859 -5.05933 GPRESSAVG: 49208500 -4.66852 -30.0112 55.964 -32.6249 -6.2545 25.174 54.5178 26.3449 -6.49785 TIMING: 49208500 CPU: 69880.6, 0.00836785/step Wall: 69880.6, 0.00836785/step, 1.83977 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49208500 1839.8903 10385.1258 6864.9341 94.4414 -67719.1964 -646.8884 0.0000 0.0000 22175.9690 -27005.7241 313.3798 -49181.6931 -26834.2836 311.3431 -138.4309 -122.0885 310878.0976 -5.3544 -5.8070 PRESSURE: 49209000 -931.137 58.7156 -106.933 58.7156 -552.308 238.597 -106.933 238.597 -222.352 GPRESSURE: 49209000 -646.195 146.179 -71.6691 -130.53 -578.022 191.018 -247.832 375.146 -322.791 PRESSAVG: 49209000 15.7961 59.5279 -43.5624 59.5279 28.2048 31.9791 -43.5624 31.9791 -14.7759 GPRESSAVG: 49209000 13.7402 57.3097 -46.1721 60.0534 26.2224 30.3382 -45.1781 31.2103 -13.0146 TIMING: 49209000 CPU: 69884.8, 0.00835371/step Wall: 69884.8, 0.00835371/step, 1.83549 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49209000 1883.5620 10390.3803 6849.9707 85.5293 -67357.7058 -844.7807 0.0000 0.0000 21809.7498 -27183.2943 308.2046 -48993.0441 -27017.1119 311.0042 -568.5990 -515.6694 310465.8479 9.7417 8.9827 PRESSURE: 49209500 -40.3057 -135.038 -26.4753 -135.038 -192.829 -326.858 -26.4753 -326.858 -594.525 GPRESSURE: 49209500 -69.4984 -230.239 206.245 83.6245 -83.7229 -440.072 -58.7147 -216.226 -636.153 PRESSAVG: 49209500 -59.9229 28.3946 -3.77684 28.3946 -20.6718 -72.6149 -3.77684 -72.6149 5.52 GPRESSAVG: 49209500 -59.9923 28.9144 -0.958508 29.219 -19.1538 -72.6442 -3.81976 -71.5958 4.08243 TIMING: 49209500 CPU: 69889, 0.00837779/step Wall: 69889, 0.00837779/step, 1.83962 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49209500 1884.0117 10353.3770 6824.0368 90.1618 -67717.0862 -700.6100 0.0000 0.0000 21927.9154 -27338.1935 309.8744 -49266.1089 -27171.4962 309.9184 -275.8864 -263.1247 310692.7550 -25.0249 -25.0212 LDB: ============= START OF LOAD BALANCING ============== 69894.6 LDB: ============== END OF LOAD BALANCING =============== 69894.6 LDB: =============== DONE WITH MIGRATION ================ 69894.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69894.9 LDB: Largest compute 3200 load 0.039805 is 13.4% of average load 0.296603 LDB: Average compute 0.010194 is 3.4% of average load 0.296603 LDB: TIME 69894.9 LOAD: AVG 0.296603 MAX 0.319437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69894.9 LOAD: AVG 0.296603 MAX 0.319437 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69894.9 LOAD: AVG 0.296603 MAX 0.312721 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69894.9 LDB: =============== DONE WITH MIGRATION ================ 69894.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49210000 WRITING COORDINATES TO RESTART FILE AT STEP 49210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49210000 658.246 296.161 -218.75 296.161 129.937 -101.213 -218.75 -101.213 187.562 GPRESSURE: 49210000 699.068 285.786 -207.822 370.165 157.539 27.1309 -10.2431 -206.347 89.3122 PRESSAVG: 49210000 63.137 13.4124 -23.4376 13.4124 -34.239 -32.9641 -23.4376 -32.9641 5.16321 GPRESSAVG: 49210000 62.8441 13.732 -21.1373 12.374 -35.2867 -30.12 -22.8492 -33.2916 6.74166 TIMING: 49210000 CPU: 69893.2, 0.00843627/step Wall: 69893.2, 0.00843627/step, 1.85129 hours remaining, 3852.460938 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: 49210000 1877.7203 10499.6164 6868.1871 91.7974 -67998.2267 -501.2718 0.0000 0.0000 22034.3308 -27127.8466 311.3783 -49162.1773 -26949.1325 309.9845 325.2486 315.3064 309739.1607 11.3537 11.4330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49210000 PRESSURE: 49210500 264.679 165.674 -201.149 165.674 -530.192 52.1688 -201.149 52.1688 -724.778 GPRESSURE: 49210500 161.619 -75.7685 -353.122 133.232 -501.033 -11.1076 -228.496 348.085 -541.915 PRESSAVG: 49210500 21.4501 -33.1663 69.6291 -33.1663 -2.98057 -30.1909 69.6291 -30.1909 28.4387 GPRESSAVG: 49210500 21.4632 -29.1809 68.4131 -34.7276 -2.08569 -31.1777 67.2589 -31.6307 28.0709 TIMING: 49210500 CPU: 69897.4, 0.00830913/step Wall: 69897.4, 0.00830913/step, 1.82224 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49210500 1879.3535 10351.5110 6819.1419 73.8105 -67705.3536 -591.0897 0.0000 0.0000 22048.2388 -27124.3875 311.5748 -49172.6263 -26950.6504 312.0971 -330.0969 -293.7764 311101.4433 15.6361 15.8161 PRESSURE: 49211000 186.413 -224.883 76.8552 -224.883 347.455 -129.288 76.8552 -129.288 421.494 GPRESSURE: 49211000 203.537 -184.767 185.192 -191.411 392.073 -199.704 133.495 40.1367 496.706 PRESSAVG: 49211000 61.8549 -86.7981 14.2631 -86.7981 -91.918 -58.9822 14.2631 -58.9822 12.2124 GPRESSAVG: 49211000 59.6862 -89.35 13.573 -85.332 -92.05 -58.2682 13.8226 -57.3448 13.7136 TIMING: 49211000 CPU: 69901.6, 0.00837015/step Wall: 69901.6, 0.00837015/step, 1.83446 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49211000 1882.6989 10309.3503 6854.9943 88.2330 -67702.2491 -579.3623 0.0000 0.0000 22208.1370 -26938.1978 313.8344 -49146.3348 -26755.6366 311.2638 318.4537 364.1056 311585.2716 -5.9502 -6.2167 PRESSURE: 49211500 203.288 -23.9937 431.379 -23.9937 -0.0399014 288.385 431.379 288.385 362.764 GPRESSURE: 49211500 327.511 -104.06 288.78 -72.6077 -4.11216 244.717 360.406 209.983 332.361 PRESSAVG: 49211500 -17.8499 -1.53592 123.956 -1.53592 -31.771 -73.8477 123.956 -73.8477 -43.1764 GPRESSAVG: 49211500 -18.0751 -1.29819 123.373 0.0779886 -30.3674 -74.7928 123.049 -74.4962 -43.1827 TIMING: 49211500 CPU: 69905.7, 0.00838807/step Wall: 69905.7, 0.00838807/step, 1.83722 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49211500 1862.1431 10329.0286 6853.3569 78.0321 -67640.5614 -657.2487 0.0000 0.0000 22347.8362 -26827.4132 315.8086 -49175.2494 -26657.1867 312.3797 188.6708 218.5866 309864.2825 -30.9324 -30.5417 LDB: ============= START OF LOAD BALANCING ============== 69908 LDB: ============== END OF LOAD BALANCING =============== 69908 LDB: =============== DONE WITH MIGRATION ================ 69908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69908.3 LDB: Largest compute 130 load 0.040938 is 13.8% of average load 0.297194 LDB: Average compute 0.010242 is 3.4% of average load 0.297194 LDB: TIME 69908.3 LOAD: AVG 0.297194 MAX 0.323384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69908.3 LOAD: AVG 0.297194 MAX 0.323384 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69908.3 LOAD: AVG 0.297194 MAX 0.31307 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69908.3 LDB: =============== DONE WITH MIGRATION ================ 69908.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49212000 212.328 -83.9765 -202.484 -83.9765 -8.45374 183.086 -202.484 183.086 139.149 GPRESSURE: 49212000 275.874 110.478 -29.0594 60.3412 -51.1077 95.2843 -216.37 -38.4824 170.428 PRESSAVG: 49212000 85.0003 -9.96036 21.1942 -9.96036 -19.3756 -23.9388 21.1942 -23.9388 -23.2783 GPRESSAVG: 49212000 83.6879 -6.68801 21.0461 -9.04232 -18.6768 -22.9642 21.3762 -25.4688 -24.5478 TIMING: 49212000 CPU: 69910, 0.00840773/step Wall: 69910, 0.00840773/step, 1.84036 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49212000 1867.8079 10330.1463 6889.9718 94.0309 -67901.5995 -444.6922 0.0000 0.0000 22104.9464 -27059.3885 312.3762 -49164.3349 -26894.2441 312.9570 114.3409 131.7315 310920.7820 14.1155 13.4878 PRESSURE: 49212500 9.0777 188.961 -202.432 188.961 -307.387 -289.744 -202.432 -289.744 -44.1076 GPRESSURE: 49212500 -63.2908 145.324 -239.643 23.4293 -332.191 -306.579 -169.033 -142.551 88.188 PRESSAVG: 49212500 39.971 -36.343 42.584 -36.343 -13.7667 -55.7322 42.584 -55.7322 3.20967 GPRESSAVG: 49212500 40.3573 -36.5652 43.7622 -36.0557 -15.9821 -56.7021 43.6953 -52.8342 3.6861 TIMING: 49212500 CPU: 69914.1, 0.00837568/step Wall: 69914.1, 0.00837568/step, 1.83218 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49212500 1881.8702 10428.7226 6867.9361 80.9449 -67938.0168 -461.7786 0.0000 0.0000 21950.2797 -27190.0418 310.1905 -49140.3215 -27015.1295 310.8659 -114.1390 -102.4313 310904.3127 9.8046 9.3538 PRESSURE: 49213000 -410.455 -500.67 -28.2723 -500.67 -16.7979 370.588 -28.2723 370.588 -840.695 GPRESSURE: 49213000 -446.037 -501.272 -59.4789 -386.451 37.3428 233.324 87.2822 337.095 -862.83 PRESSAVG: 49213000 -42.6129 48.814 43.4129 48.814 34.1053 -65.0073 43.4129 -65.0073 -23.6319 GPRESSAVG: 49213000 -41.6632 47.566 43.185 47.1339 34.2727 -64.1549 39.9447 -63.794 -23.4948 TIMING: 49213000 CPU: 69918.3, 0.00836677/step Wall: 69918.3, 0.00836677/step, 1.82907 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49213000 1877.6845 10462.2922 6860.8374 85.0426 -67683.0823 -743.9766 0.0000 0.0000 21996.4755 -27144.7268 310.8433 -49141.2023 -26976.7686 310.9256 -422.6493 -423.8413 310591.4268 -10.7132 -10.2951 LDB: ============= START OF LOAD BALANCING ============== 69921.4 LDB: ============== END OF LOAD BALANCING =============== 69921.4 LDB: =============== DONE WITH MIGRATION ================ 69921.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69921.7 LDB: Largest compute 144 load 0.038286 is 12.9% of average load 0.296669 LDB: Average compute 0.010228 is 3.4% of average load 0.296669 LDB: TIME 69921.7 LOAD: AVG 0.296669 MAX 0.323839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69921.7 LOAD: AVG 0.296669 MAX 0.323839 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69921.7 LOAD: AVG 0.296669 MAX 0.312933 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69921.7 LDB: =============== DONE WITH MIGRATION ================ 69921.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49213500 -259.082 65.8052 -28.629 65.8052 -314.403 -78.0364 -28.629 -78.0364 -57.8797 GPRESSURE: 49213500 -182.048 295.109 -116.715 61.177 -381.308 -53.04 106.626 107.203 -27.3361 PRESSAVG: 49213500 -30.0168 -35.3589 -24.9656 -35.3589 15.9663 -32.7108 -24.9656 -32.7108 10.8467 GPRESSAVG: 49213500 -31.444 -31.8394 -26.9491 -34.9313 13.8072 -32.8344 -27.4578 -30.8551 10.6621 TIMING: 49213500 CPU: 69922.5, 0.00840392/step Wall: 69922.5, 0.00840392/step, 1.83602 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49213500 1896.1128 10271.1598 6886.5247 95.5290 -67494.1679 -690.5339 0.0000 0.0000 21816.7593 -27218.6162 308.3036 -49035.3755 -27042.8769 310.2591 -210.4548 -196.8976 311504.4361 -1.0679 -2.3249 PRESSURE: 49214000 -141.013 -20.5037 167.535 -20.5037 -371.823 35.9354 167.535 35.9354 61.4743 GPRESSURE: 49214000 -230.607 -73.7532 342.261 49.3427 -295.188 30.7389 125.399 134.541 85.2617 PRESSAVG: 49214000 1.94395 83.1373 -33.9872 83.1373 43.4259 47.2545 -33.9872 47.2545 -3.38166 GPRESSAVG: 49214000 -0.0556511 83.2325 -32.7984 83.9862 44.1508 46.6433 -31.8273 46.9473 -3.85774 TIMING: 49214000 CPU: 69926.7, 0.00839469/step Wall: 69926.7, 0.00839469/step, 1.83284 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49214000 1898.0511 10332.8083 6847.5295 94.2373 -67655.2092 -759.7299 0.0000 0.0000 21987.1081 -27255.2048 310.7109 -49242.3130 -27081.6293 310.5798 -150.4542 -146.8442 311126.1872 13.9961 13.4125 PRESSURE: 49214500 -520.853 96.6606 -146.826 96.6606 -191.393 218.519 -146.826 218.519 -398.763 GPRESSURE: 49214500 -407.582 23.5058 -152.242 19.5241 -247.204 276.992 -143.203 247.786 -354.378 PRESSAVG: 49214500 -24.7323 -16.7923 -25.4616 -16.7923 -36.66 -48.1863 -25.4616 -48.1863 -19.2984 GPRESSAVG: 49214500 -24.4466 -14.5763 -25.3953 -17.4742 -38.7702 -47.1313 -24.7189 -47.5495 -19.5815 TIMING: 49214500 CPU: 69930.9, 0.00837104/step Wall: 69930.9, 0.00837103/step, 1.82651 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49214500 1946.7941 10270.9259 6874.0367 86.8112 -67723.4443 -624.6507 0.0000 0.0000 21848.5336 -27320.9935 308.7527 -49169.5271 -27154.7995 309.6544 -370.3364 -336.3880 310804.9059 -26.8969 -27.5994 LDB: ============= START OF LOAD BALANCING ============== 69934.8 LDB: ============== END OF LOAD BALANCING =============== 69934.8 LDB: =============== DONE WITH MIGRATION ================ 69934.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69935.2 LDB: Largest compute 3186 load 0.038565 is 13.0% of average load 0.296779 LDB: Average compute 0.010233 is 3.4% of average load 0.296779 LDB: TIME 69935.2 LOAD: AVG 0.296779 MAX 0.316056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69935.2 LOAD: AVG 0.296779 MAX 0.316056 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69935.2 LOAD: AVG 0.296779 MAX 0.312946 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69935.2 LDB: =============== DONE WITH MIGRATION ================ 69935.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49215000 WRITING COORDINATES TO RESTART FILE AT STEP 49215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49215000 -360.184 104.949 -241.464 104.949 -348.574 -86.4939 -241.464 -86.4939 -517.426 GPRESSURE: 49215000 -304.77 104.237 -116.619 133.395 -401.101 100.604 -235.751 -159.094 -500.196 PRESSAVG: 49215000 12.1057 -47.1556 -2.41349 -47.1556 83.9444 -36.5199 -2.41349 -36.5199 40.7236 GPRESSAVG: 49215000 12.2667 -46.3165 -2.59618 -47.1268 83.9192 -37.6865 -2.29037 -38.9396 41.8928 TIMING: 49215000 CPU: 69935.2, 0.00849256/step Wall: 69935.2, 0.00849256/step, 1.85185 hours remaining, 3852.460938 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: 49215000 1914.4423 10274.1346 6846.1800 98.8185 -67277.9145 -837.2465 0.0000 0.0000 21928.9975 -27052.5882 309.8897 -48981.5856 -26884.3292 310.3132 -408.7281 -402.0222 312242.4821 45.5912 46.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49215000 PRESSURE: 49215500 -155.51 -339.449 232.741 -339.449 -341.34 109.337 232.741 109.337 -533.478 GPRESSURE: 49215500 -214.062 -174.384 183.931 -295.936 -123.798 108.978 24.3425 131.789 -602.666 PRESSAVG: 49215500 -7.70017 -11.9521 15.1403 -11.9521 -18.228 -62.5082 15.1403 -62.5082 2.38751 GPRESSAVG: 49215500 -9.27552 -14.3196 14.4271 -12.1155 -16.0353 -62.3849 14.8273 -61.0416 3.64359 TIMING: 49215500 CPU: 69939.4, 0.00853731/step Wall: 69939.4, 0.00853731/step, 1.86042 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49215500 1894.3708 10343.9653 6912.6712 72.7411 -67565.9796 -771.7607 0.0000 0.0000 22234.7474 -26879.2445 314.2104 -49113.9919 -26706.9473 311.4196 -343.4430 -313.5086 311160.6418 -7.8469 -7.2224 PRESSURE: 49216000 736.744 -390.258 118.985 -390.258 297.427 35.0194 118.985 35.0194 362.924 GPRESSURE: 49216000 834.804 -400.049 181.06 -269.703 205.419 68.1942 133.094 -58.8459 324.155 PRESSAVG: 49216000 0.472456 -49.9963 17.8194 -49.9963 -34.9021 -13.7591 17.8194 -13.7591 -24.4424 GPRESSAVG: 49216000 1.81466 -48.3197 16.8331 -50.211 -35.2536 -14.1251 17.5497 -15.518 -24.6923 TIMING: 49216000 CPU: 69943.6, 0.00834627/step Wall: 69943.6, 0.00834627/step, 1.81763 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49216000 1844.4975 10336.9363 6859.5494 89.8595 -67727.2278 -482.4405 0.0000 0.0000 22002.3622 -27076.4633 310.9265 -49078.8256 -26909.3460 311.3378 465.6982 454.7927 309759.8704 -19.6240 -19.3771 LDB: ============= START OF LOAD BALANCING ============== 69948.3 LDB: ============== END OF LOAD BALANCING =============== 69948.3 LDB: =============== DONE WITH MIGRATION ================ 69948.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69948.7 LDB: Largest compute 952 load 0.041480 is 14.0% of average load 0.296100 LDB: Average compute 0.010208 is 3.4% of average load 0.296100 LDB: TIME 69948.7 LOAD: AVG 0.2961 MAX 0.325199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69948.7 LOAD: AVG 0.2961 MAX 0.325199 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69948.7 LOAD: AVG 0.2961 MAX 0.311682 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69948.7 LDB: =============== DONE WITH MIGRATION ================ 69948.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49216500 -208.209 129.17 -160.971 129.17 -513.029 -339.637 -160.971 -339.637 208.076 GPRESSURE: 49216500 -260.741 168.086 -157.736 102.815 -282.995 -214.214 -148.702 -90.3073 55.3749 PRESSAVG: 49216500 0.46873 -73.8959 43.0629 -73.8959 89.4242 -18.1005 43.0629 -18.1005 -0.87737 GPRESSAVG: 49216500 -0.0149135 -73.3742 43.5779 -72.8378 87.1594 -18.8779 42.5643 -17.8122 0.914764 TIMING: 49216500 CPU: 69947.8, 0.00840932/step Wall: 69947.8, 0.00840933/step, 1.8302 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49216500 1894.9185 10319.5783 6846.8065 78.1013 -67755.2583 -610.7869 0.0000 0.0000 21957.9780 -27268.6626 310.2993 -49226.6406 -27108.0461 309.8711 -171.0536 -162.7870 311117.6759 29.6718 29.3531 PRESSURE: 49217000 -320.784 -227.706 96.7908 -227.706 -771.597 125.083 96.7908 125.083 -431.377 GPRESSURE: 49217000 -216.455 -198.246 114.076 -217.219 -629.087 -3.95348 102.672 113.796 -583.427 PRESSAVG: 49217000 -2.98743 -9.44561 107.598 -9.44561 -26.6785 -48.5782 107.598 -48.5782 16.3834 GPRESSAVG: 49217000 -2.02503 -9.41022 107.698 -9.16761 -24.3066 -50.0134 107.538 -49.2494 16.413 TIMING: 49217000 CPU: 69952, 0.00831293/step Wall: 69952, 0.00831293/step, 1.80806 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49217000 1883.4248 10494.6658 6915.1844 80.1697 -67534.1774 -668.3072 0.0000 0.0000 21882.5457 -26946.4942 309.2333 -48829.0399 -26781.4439 310.7268 -507.9191 -476.3229 313018.0993 -4.4275 -3.3062 PRESSURE: 49217500 317.677 -160.649 219.942 -160.649 16.0943 151.949 219.942 151.949 -191.815 GPRESSURE: 49217500 406.144 -105.025 253.61 -53.7576 54.8873 155.058 -30.0632 187.988 -190.804 PRESSAVG: 49217500 65.4688 -20.4823 31.6046 -20.4823 -27.9247 -53.0308 31.6046 -53.0308 33.955 GPRESSAVG: 49217500 65.5072 -18.6988 32.2375 -22.041 -28.9905 -51.2549 31.3774 -52.783 33.5582 TIMING: 49217500 CPU: 69956.1, 0.00831118/step Wall: 69956.1, 0.00831118/step, 1.80653 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49217500 1852.5803 10278.6038 6880.2452 82.4121 -67690.4599 -472.2712 0.0000 0.0000 21912.8232 -27156.0664 309.6612 -49068.8896 -26988.9315 310.9179 47.3187 90.0759 311490.6733 23.8330 23.3583 LDB: ============= START OF LOAD BALANCING ============== 69961.7 LDB: ============== END OF LOAD BALANCING =============== 69961.7 LDB: =============== DONE WITH MIGRATION ================ 69961.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69962 LDB: Largest compute 131 load 0.038520 is 13.0% of average load 0.296407 LDB: Average compute 0.010198 is 3.4% of average load 0.296407 LDB: TIME 69962 LOAD: AVG 0.296407 MAX 0.317994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69962 LOAD: AVG 0.296407 MAX 0.317994 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69962 LOAD: AVG 0.296407 MAX 0.311949 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69962 LDB: =============== DONE WITH MIGRATION ================ 69962 Info: useSync: 1 useProxySync: 0 PRESSURE: 49218000 689.213 -262.345 517.626 -262.345 850.011 95.8969 517.626 95.8969 -31.3632 GPRESSURE: 49218000 804.843 -67.562 329.502 -357.359 709.832 206.141 424.944 161.115 32.9371 PRESSAVG: 49218000 -10.0065 -12.9734 73.4647 -12.9734 -12.7728 -0.844979 73.4647 -0.844979 -36.4891 GPRESSAVG: 49218000 -10.1272 -14.6183 74.0503 -13.2825 -12.4576 0.54888 71.1917 -1.11355 -36.0094 TIMING: 49218000 CPU: 69960.3, 0.00834357/step Wall: 69960.3, 0.00834357/step, 1.81241 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49218000 1849.1668 10299.0433 6839.9482 86.4235 -67917.1939 -443.4673 0.0000 0.0000 21915.2098 -27370.8696 309.6949 -49286.0794 -27195.9447 309.9816 502.6202 515.8707 311590.6699 -19.7562 -19.5314 PRESSURE: 49218500 424.243 -65.3483 158.108 -65.3483 169.832 -188.24 158.108 -188.24 421.389 GPRESSURE: 49218500 388.985 -98.7766 223.458 -178.278 181.814 -109.756 110.871 -161.06 487.813 PRESSAVG: 49218500 -30.9064 9.31931 -15.8149 9.31931 -20.2756 -61.1634 -15.8149 -61.1634 -7.7908 GPRESSAVG: 49218500 -31.4213 7.16933 -15.4887 8.94188 -19.1395 -63.8446 -13.6633 -61.0095 -7.44875 TIMING: 49218500 CPU: 69964.5, 0.00835284/step Wall: 69964.5, 0.00835284/step, 1.81326 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49218500 1871.7574 10257.6154 6846.8602 72.4178 -67697.9983 -512.7266 0.0000 0.0000 21760.7882 -27401.2858 307.5127 -49162.0740 -27242.5689 309.3556 338.4877 352.8704 312021.9212 -19.6576 -19.3365 PRESSURE: 49219000 -241.415 -448.23 274.765 -448.23 370.227 134.358 274.765 134.358 79.6179 GPRESSURE: 49219000 -117.663 -452.47 368.232 -318.335 276.294 107.322 214.565 253.365 146.306 PRESSAVG: 49219000 -22.3777 -1.9916 -12.0558 -1.9916 26.4496 -43.6306 -12.0558 -43.6306 -2.44918 GPRESSAVG: 49219000 -21.4823 -0.0242165 -12.9166 -4.50752 26.9346 -43.9535 -9.60879 -45.2731 -4.0023 TIMING: 49219000 CPU: 69968.6, 0.00829142/step Wall: 69968.6, 0.00829142/step, 1.79878 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49219000 1890.7802 10361.8991 6804.1004 81.8520 -67972.6041 -545.1372 0.0000 0.0000 21913.5351 -27465.5746 309.6712 -49379.1097 -27298.0890 309.2167 69.4768 101.6457 311465.6596 0.5409 0.4833 PRESSURE: 49219500 338.734 -116.214 6.17315 -116.214 -488.703 -206.289 6.17315 -206.289 -324.098 GPRESSURE: 49219500 361.431 -71.2258 -96.8321 100.031 -432.495 -192.476 -9.82381 9.00083 -335.419 PRESSAVG: 49219500 49.7915 42.6393 -46.2391 42.6393 -32.1823 -9.58519 -46.2391 -9.58519 -14.3308 GPRESSAVG: 49219500 47.8511 41.2187 -44.4781 43.3198 -30.9412 -10.8347 -49.9964 -7.64946 -14.3799 TIMING: 49219500 CPU: 69972.8, 0.00833514/step Wall: 69972.8, 0.00833514/step, 1.80711 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49219500 1850.6402 10360.4469 6781.0418 75.2895 -67602.2278 -708.4604 0.0000 0.0000 21935.7089 -27307.5610 309.9846 -49243.2698 -27125.6418 309.8509 -158.0222 -135.4942 310947.7457 1.0928 0.8433 LDB: ============= START OF LOAD BALANCING ============== 69975 LDB: ============== END OF LOAD BALANCING =============== 69975 LDB: =============== DONE WITH MIGRATION ================ 69975 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69975.3 LDB: Largest compute 131 load 0.039840 is 13.4% of average load 0.296541 LDB: Average compute 0.010221 is 3.4% of average load 0.296541 LDB: TIME 69975.3 LOAD: AVG 0.296541 MAX 0.315777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69975.3 LOAD: AVG 0.296541 MAX 0.315777 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69975.3 LOAD: AVG 0.296541 MAX 0.312758 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69975.4 LDB: =============== DONE WITH MIGRATION ================ 69975.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49220000 WRITING COORDINATES TO RESTART FILE AT STEP 49220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49220000 174.584 -80.6858 106.842 -80.6858 -59.9221 -56.9168 106.842 -56.9168 261.665 GPRESSURE: 49220000 232.178 -229.42 176.859 11.1676 -59.3966 61.9513 198.483 -17.1102 273.489 PRESSAVG: 49220000 -88.2944 32.8911 5.8474 32.8911 37.4795 4.52968 5.8474 4.52968 -21.8547 GPRESSAVG: 49220000 -88.8068 31.2939 3.52307 32.8199 36.735 6.10782 6.5471 5.17044 -21.4506 TIMING: 49220000 CPU: 69977, 0.00839408/step Wall: 69977, 0.00839408/step, 1.81872 hours remaining, 3852.460938 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: 49220000 1814.8277 10289.3912 6844.2798 78.5838 -68041.3317 -537.9321 0.0000 0.0000 22078.7378 -27473.4435 312.0058 -49552.1813 -27296.7723 309.3181 125.4424 148.7567 309315.1893 -24.2232 -24.5074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49220000 PRESSURE: 49220500 62.807 76.2774 407.009 76.2774 -544.866 -608.491 407.009 -608.491 -777.852 GPRESSURE: 49220500 -84.7 93.4437 477.433 63.3651 -337.384 -575.72 322.188 -344.963 -765.035 PRESSAVG: 49220500 -3.36484 35.0456 55.8712 35.0456 -13.4668 -41.8013 55.8712 -41.8013 -4.90978 GPRESSAVG: 49220500 -4.4832 36.5166 56.7096 32.8348 -11.4565 -42.5219 55.7026 -42.4738 -5.44428 TIMING: 49220500 CPU: 69981.2, 0.00836994/step Wall: 69981.2, 0.00836994/step, 1.81232 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49220500 1905.7520 10348.4195 6828.1854 82.3937 -67774.8534 -824.9924 0.0000 0.0000 22089.3521 -27345.7431 312.1558 -49435.0952 -27166.0791 310.0642 -419.9706 -395.7061 310395.5481 -7.2471 -7.1280 PRESSURE: 49221000 -44.9609 -150.975 -133.032 -150.975 -413.93 177.243 -133.032 177.243 382.668 GPRESSURE: 49221000 10.4186 -94.3164 -134.345 -150.347 -430 170.909 -68.2401 290.912 393.016 PRESSAVG: 49221000 32.3604 -14.844 48.6807 -14.844 -3.5858 -51.0172 48.6807 -51.0172 4.1457 GPRESSAVG: 49221000 32.439 -14.2146 46.8052 -15.0073 -5.24673 -50.1321 48.8148 -50.6712 3.95301 TIMING: 49221000 CPU: 69985.3, 0.00835657/step Wall: 69985.3, 0.00835657/step, 1.80827 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49221000 1874.5562 10437.8149 6884.5822 80.1454 -67812.5007 -676.0282 0.0000 0.0000 21802.8702 -27408.5599 308.1074 -49211.4301 -27237.0640 309.0744 -25.4076 -8.8549 309088.9525 10.9734 10.3818 LDB: ============= START OF LOAD BALANCING ============== 69988.4 LDB: ============== END OF LOAD BALANCING =============== 69988.4 LDB: =============== DONE WITH MIGRATION ================ 69988.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69988.7 LDB: Largest compute 2942 load 0.038172 is 12.8% of average load 0.297192 LDB: Average compute 0.010229 is 3.4% of average load 0.297192 LDB: TIME 69988.7 LOAD: AVG 0.297192 MAX 0.317838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 69988.7 LOAD: AVG 0.297192 MAX 0.317838 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 69988.7 LOAD: AVG 0.297192 MAX 0.312916 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 69988.8 LDB: =============== DONE WITH MIGRATION ================ 69988.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49221500 376.365 -212.238 -231.146 -212.238 -256.111 87.1718 -231.146 87.1718 -23.9935 GPRESSURE: 49221500 415.392 -100.852 19.8353 -59.8265 -309.246 27.6012 -277.578 143.598 24.4614 PRESSAVG: 49221500 -30.0873 16.5399 14.4502 16.5399 -13.1046 -7.37308 14.4502 -7.37308 24.7763 GPRESSAVG: 49221500 -30.824 17.3576 17.3593 17.389 -13.8125 -6.40506 14.4598 -6.76756 25.7644 TIMING: 49221500 CPU: 69989.5, 0.00837134/step Wall: 69989.5, 0.00837134/step, 1.8103 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49221500 1875.0910 10321.2173 6859.6495 86.6445 -67901.9937 -545.6218 0.0000 0.0000 21954.7732 -27350.2400 310.2540 -49305.0131 -27164.2343 310.0200 32.0871 43.5358 310373.8807 -6.1385 -6.2907 PRESSURE: 49222000 -351.554 163.699 52.7511 163.699 333.206 120.831 52.7511 120.831 530.416 GPRESSURE: 49222000 -286.933 249.951 27.1966 189.017 403.927 44.6761 -21.4898 68.2632 544.449 PRESSAVG: 49222000 39.0871 63.076 76.182 63.076 -22.3643 3.57529 76.182 3.57529 -12.0337 GPRESSAVG: 49222000 38.8249 63.4889 74.6558 62.371 -20.8343 3.79831 78.1792 4.54575 -12.5394 TIMING: 49222000 CPU: 69993.7, 0.00838317/step Wall: 69993.7, 0.00838317/step, 1.8117 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49222000 1827.7355 10391.1935 6839.4472 84.4701 -67960.0769 -607.0411 0.0000 0.0000 21997.4770 -27426.7947 310.8575 -49424.2716 -27254.3896 308.7911 170.6892 220.4811 309547.5810 1.5630 1.8171 PRESSURE: 49222500 421.307 -39.9989 -315.396 -39.9989 509.192 283.466 -315.396 283.466 162.904 GPRESSURE: 49222500 305.473 92.7846 -175.67 -38.1524 553.392 207.086 -443.493 351.666 291.161 PRESSAVG: 49222500 21.039 17.2543 57.5783 17.2543 9.45537 58.3584 57.5783 58.3584 46.2485 GPRESSAVG: 49222500 21.2893 17.0394 56.3603 19.4069 9.89415 58.5999 56.273 58.4545 45.0952 TIMING: 49222500 CPU: 69997.9, 0.00835771/step Wall: 69997.9, 0.00835771/step, 1.80503 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49222500 1849.1125 10264.5181 6867.0280 76.0128 -67811.9433 -518.3603 0.0000 0.0000 21843.6083 -27430.0240 308.6831 -49273.6323 -27248.7832 309.3631 364.4676 383.3420 310625.2603 25.5810 25.4262 LDB: ============= START OF LOAD BALANCING ============== 70001.8 LDB: ============== END OF LOAD BALANCING =============== 70001.8 LDB: =============== DONE WITH MIGRATION ================ 70001.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70002.1 LDB: Largest compute 754 load 0.039982 is 13.5% of average load 0.296396 LDB: Average compute 0.010211 is 3.4% of average load 0.296396 LDB: TIME 70002.1 LOAD: AVG 0.296396 MAX 0.321513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70002.1 LOAD: AVG 0.296396 MAX 0.321513 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70002.1 LOAD: AVG 0.296396 MAX 0.31263 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70002.1 LDB: =============== DONE WITH MIGRATION ================ 70002.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49223000 225.266 -61.4949 23.1496 -61.4949 -4.00799 119.093 23.1496 119.093 347.156 GPRESSURE: 49223000 298.258 -41.6864 145.428 153.786 66.0704 191.553 116.841 207.146 242.23 PRESSAVG: 49223000 -15.8199 18.9317 74.2857 18.9317 74.9708 1.07371 74.2857 1.07371 1.75501 GPRESSAVG: 49223000 -15.3713 19.5648 73.3844 17.0826 75.1253 1.32043 74.0365 1.63216 1.5153 TIMING: 49223000 CPU: 70002.1, 0.00834978/step Wall: 70002.1, 0.00834978/step, 1.80216 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49223000 1839.8244 10340.6835 6916.5384 89.5936 -67689.5672 -722.0202 0.0000 0.0000 22027.7441 -27197.2035 311.2852 -49224.9476 -27024.7643 309.4367 189.4711 202.1862 310152.7265 20.3019 20.4231 PRESSURE: 49223500 -270.617 -57.5178 73.805 -57.5178 -160.349 5.80408 73.805 5.80408 -309.932 GPRESSURE: 49223500 -218.428 -76.5777 165.212 -6.87168 -153.461 39.3335 -49.3346 -109.409 -301.031 PRESSAVG: 49223500 -86.3662 33.4774 49.4465 33.4774 72.3139 60.1301 49.4465 60.1301 1.84865 GPRESSAVG: 49223500 -87.6229 33.0103 49.656 33.2245 69.1052 60.5733 48.141 60.5978 1.70732 TIMING: 49223500 CPU: 70006.2, 0.00834365/step Wall: 70006.2, 0.00834365/step, 1.79968 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49223500 1813.8848 10304.3576 6866.8933 88.4201 -67431.3370 -738.7736 0.0000 0.0000 21774.7151 -27321.8398 307.7095 -49096.5548 -27156.5672 310.1295 -246.9661 -224.3067 311436.0088 -4.0679 -5.6034 PRESSURE: 49224000 304.463 -133.411 -128.835 -133.411 -67.4866 -79.3898 -128.835 -79.3898 -450.732 GPRESSURE: 49224000 344.6 -308.725 20.2339 -63.0818 -83.2439 -120.41 -70.3726 -48.7246 -479.8 PRESSAVG: 49224000 -47.3041 17.6131 15.9921 17.6131 -9.89259 17.7417 15.9921 17.7417 -0.550176 GPRESSAVG: 49224000 -47.1459 18.9547 18.1275 18.4668 -11.198 16.6487 17.9419 18.2083 -0.502612 TIMING: 49224000 CPU: 70010.4, 0.00835748/step Wall: 70010.4, 0.00835748/step, 1.8015 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49224000 1906.0846 10302.1937 6805.5459 82.3487 -67658.1553 -693.7535 0.0000 0.0000 21931.1931 -27324.5430 309.9208 -49255.7360 -27161.6895 309.5759 -71.2518 -72.8148 311092.1179 -19.2490 -19.6155 LDB: ============= START OF LOAD BALANCING ============== 70015.1 LDB: ============== END OF LOAD BALANCING =============== 70015.1 LDB: =============== DONE WITH MIGRATION ================ 70015.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70015.5 LDB: Largest compute 754 load 0.040968 is 13.9% of average load 0.295735 LDB: Average compute 0.010154 is 3.4% of average load 0.295735 LDB: TIME 70015.5 LOAD: AVG 0.295735 MAX 0.313868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70015.5 LOAD: AVG 0.295735 MAX 0.313868 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70015.5 LOAD: AVG 0.295735 MAX 0.311615 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70015.5 LDB: =============== DONE WITH MIGRATION ================ 70015.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49224500 -248.333 149.245 -74.9914 149.245 584.272 518.862 -74.9914 518.862 -301.091 GPRESSURE: 49224500 -81.5655 214.415 144.488 244.492 388.867 504.946 -137.98 453.144 -274.277 PRESSAVG: 49224500 -42.7619 -30.7603 51.2629 -30.7603 -43.7205 -11.2769 51.2629 -11.2769 -6.28999 GPRESSAVG: 49224500 -40.935 -31.2666 51.2964 -32.1053 -42.9229 -9.91299 50.9153 -9.02507 -6.6795 TIMING: 49224500 CPU: 70014.6, 0.00834085/step Wall: 70014.6, 0.00834085/step, 1.79676 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49224500 1866.9522 10377.5065 6819.9909 86.0214 -67947.7880 -468.9179 0.0000 0.0000 22000.3501 -27265.8847 310.8981 -49266.2349 -27092.6321 309.4308 11.6159 11.0082 311813.2502 -30.9241 -30.1791 WRITING COORDINATES TO DCD FILE AT STEP 49225000 WRITING COORDINATES TO RESTART FILE AT STEP 49225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49225000 -552.636 388.249 492.338 388.249 -200.723 175.274 492.338 175.274 438.649 GPRESSURE: 49225000 -488.65 299.31 442.444 378.491 -161.045 174.96 494.27 106.419 349.256 PRESSAVG: 49225000 15.2792 31.3424 0.961105 31.3424 49.7168 -17.3168 0.961105 -17.3168 1.14888 GPRESSAVG: 49225000 16.242 30.6109 -0.48749 31.6435 51.1111 -17.3475 2.35549 -16.5773 -1.29965 TIMING: 49225000 CPU: 70018.8, 0.00835596/step Wall: 70018.8, 0.00835596/step, 1.79885 hours remaining, 3852.460938 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: 49225000 1837.2130 10277.5388 6825.1996 89.1330 -67685.9584 -637.0846 0.0000 0.0000 21938.8154 -27355.1432 310.0285 -49293.9586 -27181.4338 309.6394 -104.9032 -100.1464 311173.7118 22.0483 22.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49225000 PRESSURE: 49225500 -119.747 -118.197 37.6689 -118.197 -262.729 313.925 37.6689 313.925 -216.319 GPRESSURE: 49225500 133.657 -76.6071 146.039 -159.527 -559.384 495.975 9.59317 203.759 -155.407 PRESSAVG: 49225500 19.5715 -43.2572 45.1463 -43.2572 -33.624 18.9821 45.1463 18.9821 -1.28388 GPRESSAVG: 49225500 18.4908 -43.1847 45.4667 -43.3336 -33.7127 17.2255 45.2568 19.0903 -0.502001 TIMING: 49225500 CPU: 70023, 0.00836842/step Wall: 70023, 0.00836842/step, 1.80037 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49225500 1865.5671 10281.4707 6851.3988 77.9757 -67537.0812 -732.5301 0.0000 0.0000 21967.3162 -27225.8828 310.4312 -49193.1990 -27046.8802 310.2260 -199.5982 -193.7112 311996.5111 -5.1121 -5.2413 LDB: ============= START OF LOAD BALANCING ============== 70028.5 LDB: ============== END OF LOAD BALANCING =============== 70028.5 LDB: =============== DONE WITH MIGRATION ================ 70028.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70028.8 LDB: Largest compute 754 load 0.041217 is 13.9% of average load 0.295852 LDB: Average compute 0.010190 is 3.4% of average load 0.295852 LDB: TIME 70028.8 LOAD: AVG 0.295852 MAX 0.321205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70028.8 LOAD: AVG 0.295852 MAX 0.321205 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70028.8 LOAD: AVG 0.295852 MAX 0.312059 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70028.8 LDB: =============== DONE WITH MIGRATION ================ 70028.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49226000 -434.932 72.1037 -92.8193 72.1037 -243.532 -125.979 -92.8193 -125.979 -361.196 GPRESSURE: 49226000 -399.835 124.725 -32.9022 58.2001 -169.33 -284.278 64.0249 -160.51 -365.641 PRESSAVG: 49226000 83.0837 -12.9379 -38.4326 -12.9379 -24.9856 72.8164 -38.4326 72.8164 12.7512 GPRESSAVG: 49226000 81.3895 -13.7865 -40.2156 -12.5827 -23.6382 73.5861 -38.7603 71.2907 13.9741 TIMING: 49226000 CPU: 70027.1, 0.00833703/step Wall: 70027.1, 0.00833703/step, 1.79246 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49226000 1904.3093 10343.1901 6879.1341 82.6811 -67415.0457 -781.7442 0.0000 0.0000 21870.6742 -27116.8011 309.0655 -48987.4753 -26942.6408 310.0519 -346.5536 -311.6022 312672.5668 23.6164 23.9085 PRESSURE: 49226500 638.25 -71.3088 -158.493 -71.3088 549.845 -585.362 -158.493 -585.362 -299.875 GPRESSURE: 49226500 623.154 -319.599 -107.106 62.181 555.081 -693.772 25.6904 -322.454 -276.343 PRESSAVG: 49226500 29.8478 -60.5144 -31.0968 -60.5144 -15.5364 -37.5459 -31.0968 -37.5459 13.1122 GPRESSAVG: 49226500 27.9477 -59.7641 -28.7472 -61.6179 -17.0164 -38.8142 -28.8262 -37.586 12.8572 TIMING: 49226500 CPU: 70031.3, 0.00831592/step Wall: 70031.3, 0.00831592/step, 1.78677 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49226500 1828.9421 10399.9098 6859.5947 80.9130 -67889.1014 -574.1720 0.0000 0.0000 21918.6453 -27375.2684 309.7434 -49293.9137 -27208.1036 309.3330 296.0731 300.6307 310643.7626 9.1412 7.9295 PRESSURE: 49227000 -501.613 253.562 75.6576 253.562 152.528 -315.36 75.6576 -315.36 48.3464 GPRESSURE: 49227000 -314.427 -8.68363 247.134 179.144 76.0574 -234.48 67.8256 -257.992 -3.4903 PRESSAVG: 49227000 -2.96735 -33.2475 29.7935 -33.2475 -8.02021 -111.193 29.7935 -111.193 -1.70487 GPRESSAVG: 49227000 -4.57153 -32.3738 30.422 -33.8801 -9.09788 -109.435 26.3162 -108.87 -2.96975 TIMING: 49227000 CPU: 70035.4, 0.00832812/step Wall: 70035.4, 0.00832812/step, 1.78823 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49227000 1880.3043 10339.3539 6839.6091 76.9620 -67926.8418 -571.0657 0.0000 0.0000 21851.5767 -27510.1014 308.7957 -49361.6781 -27335.9217 309.4647 -100.2463 -80.6198 310305.3982 -4.2308 -5.5464 PRESSURE: 49227500 25.7994 -252.042 -303.614 -252.042 -245.824 363.301 -303.614 363.301 55.0322 GPRESSURE: 49227500 146.153 -241.991 -308.93 -142.23 -383.932 432.963 -262.412 331.926 139.528 PRESSAVG: 49227500 -15.2218 -5.79432 49.965 -5.79432 -7.36228 -45.4159 49.965 -45.4159 -12.5285 GPRESSAVG: 49227500 -14.5921 -6.97544 49.6658 -7.09053 -6.8754 -45.2771 51.2261 -47.6586 -11.8002 TIMING: 49227500 CPU: 70039.6, 0.00833786/step Wall: 70039.6, 0.00833786/step, 1.78917 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49227500 1915.6489 10559.1836 6855.3533 73.6467 -67787.4644 -637.8946 0.0000 0.0000 22090.4014 -26931.1250 312.1706 -49021.5264 -26756.2166 311.0412 -54.9976 -32.7504 312502.6583 -11.7042 -11.0893 LDB: ============= START OF LOAD BALANCING ============== 70041.8 LDB: ============== END OF LOAD BALANCING =============== 70041.8 LDB: =============== DONE WITH MIGRATION ================ 70041.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70042.2 LDB: Largest compute 138 load 0.038354 is 12.9% of average load 0.296320 LDB: Average compute 0.010163 is 3.4% of average load 0.296320 LDB: TIME 70042.2 LOAD: AVG 0.29632 MAX 0.323109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70042.2 LOAD: AVG 0.29632 MAX 0.323109 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70042.2 LOAD: AVG 0.29632 MAX 0.31216 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70042.2 LDB: =============== DONE WITH MIGRATION ================ 70042.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49228000 127.392 -161.478 -116.221 -161.478 -403.78 78.8033 -116.221 78.8033 -268.202 GPRESSURE: 49228000 -42.3428 -151.453 -180.142 -28.2873 -223.029 -45.8314 -92.0828 -5.65242 -249.778 PRESSAVG: 49228000 -12.8035 -56.7138 23.6805 -56.7138 -30.4262 -32.5027 23.6805 -32.5027 29.1707 GPRESSAVG: 49228000 -13.2198 -56.2115 24.4989 -55.546 -31.1224 -33.3256 23.4752 -33.0128 28.1399 TIMING: 49228000 CPU: 70043.8, 0.00840258/step Wall: 70043.8, 0.00840258/step, 1.80189 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49228000 1863.8540 10381.2552 6906.9084 82.6698 -67683.7362 -673.8880 0.0000 0.0000 21984.3004 -27138.6365 310.6712 -49122.9369 -26964.6197 310.9336 -181.5299 -171.7166 311620.9326 -4.6863 -5.4007 PRESSURE: 49228500 534.253 -497.59 35.7318 -497.59 520.82 -76.9852 35.7318 -76.9852 -282.508 GPRESSURE: 49228500 473.329 -348.673 50.0386 -502.566 504.558 -126.187 85.705 9.50619 -212.301 PRESSAVG: 49228500 48.5371 -22.987 -69.1715 -22.987 -29.823 -30.7757 -69.1715 -30.7757 -13.6097 GPRESSAVG: 49228500 48.7127 -22.639 -68.6926 -23.4968 -31.8784 -31.4739 -70.0142 -27.8541 -13.384 TIMING: 49228500 CPU: 70048, 0.00838275/step Wall: 70048, 0.00838275/step, 1.79647 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49228500 1882.7697 10318.6419 6904.9001 80.0634 -67717.6549 -680.5418 0.0000 0.0000 21929.4175 -27282.4041 309.8957 -49211.8216 -27107.4309 310.6957 257.5220 255.1952 309654.9909 1.7015 1.1501 PRESSURE: 49229000 -646.707 101.571 198.596 101.571 -42.2794 -183.778 198.596 -183.778 -81.2788 GPRESSURE: 49229000 -669.839 89.5639 103.64 81.2878 26.6345 -225.173 35.2169 -311.196 -75.1618 PRESSAVG: 49229000 -104.294 -4.25561 -22.1276 -4.25561 51.6438 48.9874 -22.1276 48.9874 7.01442 GPRESSAVG: 49229000 -105.68 -6.60152 -23.506 -2.85591 52.8452 51.3658 -22.0485 47.5734 5.74527 TIMING: 49229000 CPU: 70052.2, 0.00834247/step Wall: 70052.2, 0.00834247/step, 1.78668 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49229000 1870.5922 10313.6249 6959.0052 87.6843 -68002.7541 -634.0316 0.0000 0.0000 22302.1901 -27103.6891 315.1635 -49405.8792 -26928.2063 310.4735 -256.7549 -239.4556 310687.5685 -15.2118 -15.6966 LDB: ============= START OF LOAD BALANCING ============== 70055.3 LDB: ============== END OF LOAD BALANCING =============== 70055.3 LDB: =============== DONE WITH MIGRATION ================ 70055.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70055.6 LDB: Largest compute 754 load 0.039597 is 13.4% of average load 0.296497 LDB: Average compute 0.010199 is 3.4% of average load 0.296497 LDB: TIME 70055.6 LOAD: AVG 0.296497 MAX 0.320528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70055.6 LOAD: AVG 0.296497 MAX 0.320528 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70055.6 LOAD: AVG 0.296497 MAX 0.312231 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70055.6 LDB: =============== DONE WITH MIGRATION ================ 70055.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49229500 -626.764 -205.359 -89.403 -205.359 182.358 168.941 -89.403 168.941 -52.7581 GPRESSURE: 49229500 -535.783 -287.583 -44.3858 -241.134 213.619 169.301 -153.369 164.254 -55.021 PRESSAVG: 49229500 10.2682 3.62489 -63.2852 3.62489 -25.2023 36.6746 -63.2852 36.6746 11.6741 GPRESSAVG: 49229500 10.0049 3.16086 -60.3909 3.003 -23.9178 36.908 -62.1147 38.026 9.6445 TIMING: 49229500 CPU: 70056.4, 0.00840656/step Wall: 70056.4, 0.00840655/step, 1.79924 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49229500 1895.0187 10354.2111 6915.0160 75.1393 -67625.0315 -700.1882 0.0000 0.0000 22075.1379 -27010.6968 311.9549 -49085.8347 -26840.5322 311.5493 -165.7214 -125.7283 311673.6880 -1.0866 -1.4228 WRITING COORDINATES TO DCD FILE AT STEP 49230000 WRITING COORDINATES TO RESTART FILE AT STEP 49230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49230000 650.934 -368.415 71.1752 -368.415 72.0056 -221.408 71.1752 -221.408 411.606 GPRESSURE: 49230000 667.75 -393.872 96.6603 -261.199 142.834 -357.517 -47.7481 -17.7442 351.253 PRESSAVG: 49230000 -6.75132 -43.2233 45.3128 -43.2233 -9.31601 20.0261 45.3128 20.0261 9.76004 GPRESSAVG: 49230000 -6.90761 -45.0646 41.7415 -43.3143 -10.4266 18.4517 46.1556 19.379 10.3028 TIMING: 49230000 CPU: 70060.5, 0.00834037/step Wall: 70060.5, 0.00834037/step, 1.78391 hours remaining, 3852.460938 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: 49230000 1878.0023 10359.8268 6875.1007 88.8733 -67532.3975 -737.6878 0.0000 0.0000 21835.7828 -27232.4993 308.5725 -49068.2822 -27059.7179 310.6878 378.1819 387.2789 311328.1724 -2.1024 -2.3438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49230000 PRESSURE: 49230500 39.0664 -19.3478 -137.797 -19.3478 -361.769 -204.915 -137.797 -204.915 388.519 GPRESSURE: 49230500 95.4679 -168.612 -323.852 -70.3151 -285.016 -271.791 -129.713 -375.031 320.04 PRESSAVG: 49230500 64.8451 -35.9246 31.0933 -35.9246 -25.8566 -23.1117 31.0933 -23.1117 0.577806 GPRESSAVG: 49230500 63.9855 -36.2308 29.3981 -35.0994 -23.9534 -23.7205 30.7399 -22.399 -1.16565 TIMING: 49230500 CPU: 70064.7, 0.00840377/step Wall: 70064.7, 0.00840377/step, 1.79631 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49230500 1880.6860 10396.4307 6864.1662 89.8002 -67664.4313 -743.0557 0.0000 0.0000 22033.2187 -27143.1853 311.3625 -49176.4040 -26967.6928 310.3398 21.9390 43.4973 311392.9145 13.1888 12.9555 LDB: ============= START OF LOAD BALANCING ============== 70068.7 LDB: ============== END OF LOAD BALANCING =============== 70068.7 LDB: =============== DONE WITH MIGRATION ================ 70068.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70069 LDB: Largest compute 952 load 0.038701 is 13.0% of average load 0.297388 LDB: Average compute 0.010243 is 3.4% of average load 0.297388 LDB: TIME 70069 LOAD: AVG 0.297388 MAX 0.324805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70069 LOAD: AVG 0.297388 MAX 0.324805 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70069 LOAD: AVG 0.297388 MAX 0.31361 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70069 LDB: =============== DONE WITH MIGRATION ================ 70069 Info: useSync: 1 useProxySync: 0 PRESSURE: 49231000 526.034 40.498 -72.391 40.498 -18.3226 -58.4316 -72.391 -58.4316 -539.548 GPRESSURE: 49231000 263.56 -54.4641 -146.079 -44.8373 269.247 51.7718 145.912 -15.2564 -459.111 PRESSAVG: 49231000 -50.233 35.0341 -4.7316 35.0341 10.739 -17.5261 -4.7316 -17.5261 -6.55865 GPRESSAVG: 49231000 -48.9285 33.8265 -5.40992 33.7206 9.62216 -14.9263 -4.20538 -18.3034 -6.2215 TIMING: 49231000 CPU: 70068.9, 0.00839685/step Wall: 70068.9, 0.00839685/step, 1.79366 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49231000 1822.7878 10362.2731 6913.4557 93.5463 -67254.1187 -966.1596 0.0000 0.0000 21817.6411 -27210.5743 308.3161 -49028.2155 -27039.6345 310.6091 -10.6122 24.5654 310826.1457 -15.3509 -15.1759 PRESSURE: 49231500 369.395 29.9579 -22.0702 29.9579 4.89385 -128.784 -22.0702 -128.784 397.344 GPRESSURE: 49231500 257.234 -2.71659 216.337 -262.602 189.808 -19.9948 -146.88 -154.481 438.772 PRESSAVG: 49231500 -3.50422 -94.4968 23.9746 -94.4968 4.4927 9.39609 23.9746 9.39609 12.4682 GPRESSAVG: 49231500 -3.76649 -96.3575 25.2867 -94.6508 5.74834 11.342 23.3751 10.3535 11.3946 TIMING: 49231500 CPU: 70073.1, 0.00839389/step Wall: 70073.1, 0.00839389/step, 1.79186 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49231500 1872.6849 10310.4396 6846.4699 76.3797 -67671.5731 -541.6136 0.0000 0.0000 22164.3251 -26942.8875 313.2153 -49107.2126 -26778.6460 311.5706 257.2109 295.2712 310177.6142 4.4856 4.4588 PRESSURE: 49232000 637.932 -531.17 573.316 -531.17 659.368 -290.861 573.316 -290.861 365.306 GPRESSURE: 49232000 641.803 -184.889 490.266 -352.898 715.09 -372.221 374.296 -226.173 368.873 PRESSAVG: 49232000 -37.5621 -6.51449 71.5857 -6.51449 20.7746 -4.89044 71.5857 -4.89044 -16.4328 GPRESSAVG: 49232000 -37.1556 -5.55027 72.0486 -6.72376 20.9559 -5.78296 72.0364 -4.59734 -15.6287 TIMING: 49232000 CPU: 70077.3, 0.00835838/step Wall: 70077.3, 0.00835838/step, 1.78312 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49232000 1868.1169 10364.5794 6878.1423 86.2222 -67816.3892 -641.0760 0.0000 0.0000 21939.4402 -27320.9643 310.0373 -49260.4045 -27143.0082 310.9301 554.2017 575.2553 308405.0611 -11.0734 -10.6095 LDB: ============= START OF LOAD BALANCING ============== 70082.1 LDB: ============== END OF LOAD BALANCING =============== 70082.1 LDB: =============== DONE WITH MIGRATION ================ 70082.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70082.4 LDB: Largest compute 754 load 0.039293 is 13.1% of average load 0.299201 LDB: Average compute 0.010244 is 3.4% of average load 0.299201 LDB: TIME 70082.4 LOAD: AVG 0.299201 MAX 0.323884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70082.4 LOAD: AVG 0.299201 MAX 0.323884 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70082.4 LOAD: AVG 0.299201 MAX 0.315536 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70082.4 LDB: =============== DONE WITH MIGRATION ================ 70082.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49232500 -660.119 300.488 7.9456 300.488 -211.601 137.435 7.9456 137.435 -713.82 GPRESSURE: 49232500 -592.962 301.334 -46.265 326.236 -261.177 222.782 -31.1876 -116.889 -661.984 PRESSAVG: 49232500 -32.7302 -1.01313 2.00588 -1.01313 52.2615 3.63919 2.00588 3.63919 -11.9992 GPRESSAVG: 49232500 -32.2815 0.478517 2.86376 -3.57146 50.9532 3.37831 0.737103 3.58185 -10.7866 TIMING: 49232500 CPU: 70081.5, 0.00837532/step Wall: 70081.5, 0.00837532/step, 1.78557 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49232500 1912.8645 10361.8808 6777.6418 89.3136 -67687.9886 -693.6272 0.0000 0.0000 21904.3724 -27335.5427 309.5417 -49239.9151 -27166.5879 310.3330 -528.5133 -505.3741 311053.0099 2.5107 2.6284 PRESSURE: 49233000 -6.24317 -349.058 -45.2899 -349.058 -452.107 -109.723 -45.2899 -109.723 -671.488 GPRESSURE: 49233000 157.011 -326.609 -19.8677 -378.101 -517.009 -25.1735 -135.003 -66.7301 -763.897 PRESSAVG: 49233000 14.9327 7.54499 -46.3437 7.54499 35.6266 33.2748 -46.3437 33.2748 22.6477 GPRESSAVG: 49233000 14.6166 7.72831 -44.8626 7.85548 36.3991 32.8516 -46.0715 33.5782 22.2788 TIMING: 49233000 CPU: 70085.7, 0.00837637/step Wall: 70085.7, 0.00837637/step, 1.78463 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49233000 1872.4770 10347.0202 6830.5933 80.3475 -67602.6405 -709.3054 0.0000 0.0000 21989.4489 -27192.0592 310.7440 -49181.5080 -27011.2833 310.0549 -376.6127 -374.6319 311016.0734 24.4023 24.4315 PRESSURE: 49233500 -190.242 -218.682 188.344 -218.682 756.531 -121.673 188.344 -121.673 -85.1285 GPRESSURE: 49233500 -128.282 -231.622 180.199 43.0444 600.966 -186.869 58.3832 48.2902 115.766 PRESSAVG: 49233500 -33.5905 -29.8946 68.8128 -29.8946 43.7133 32.9705 68.8128 32.9705 0.0896265 GPRESSAVG: 49233500 -35.055 -30.9439 66.7174 -31.7085 43.2673 32.029 67.1281 35.2574 2.1373 TIMING: 49233500 CPU: 70089.9, 0.00843945/step Wall: 70089.9, 0.00843945/step, 1.7969 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49233500 1840.4208 10169.9146 6820.0595 84.5043 -67567.8307 -640.5976 0.0000 0.0000 21801.8951 -27491.6339 308.0936 -49293.5290 -27316.5631 309.3001 160.3869 196.1501 310598.7074 3.4041 3.4499 LDB: ============= START OF LOAD BALANCING ============== 70095.5 LDB: ============== END OF LOAD BALANCING =============== 70095.5 LDB: =============== DONE WITH MIGRATION ================ 70095.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70095.8 LDB: Largest compute 144 load 0.039266 is 13.3% of average load 0.295919 LDB: Average compute 0.010204 is 3.4% of average load 0.295919 LDB: TIME 70095.9 LOAD: AVG 0.295919 MAX 0.32513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70095.9 LOAD: AVG 0.295919 MAX 0.32513 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70095.9 LOAD: AVG 0.295919 MAX 0.311934 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70095.9 LDB: =============== DONE WITH MIGRATION ================ 70095.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49234000 -762.437 -48.8911 -217.439 -48.8911 -410.529 121.04 -217.439 121.04 -706.109 GPRESSURE: 49234000 -652.785 -37.8485 -332.428 -149.902 -527.575 -8.03584 -248.96 268.353 -567.035 PRESSAVG: 49234000 15.5055 13.46 -33.639 13.46 -10.7525 16.9263 -33.639 16.9263 19.381 GPRESSAVG: 49234000 15.6978 15.1624 -32.5362 14.5593 -12.9166 15.6805 -35.8282 17.9237 20.0833 TIMING: 49234000 CPU: 70094.1, 0.00842596/step Wall: 70094.1, 0.00842596/step, 1.79286 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49234000 1898.3895 10314.5359 6852.3508 85.2740 -67002.8614 -1010.7056 0.0000 0.0000 21887.1723 -26975.8446 309.2987 -48863.0169 -26803.2230 309.4378 -626.3582 -582.4651 311270.8946 8.0446 7.6215 PRESSURE: 49234500 -320.491 -7.63845 -31.9187 -7.63845 -199.465 331.437 -31.9187 331.437 -196.415 GPRESSURE: 49234500 -265.6 -6.40872 90.1058 57.299 -52.7187 231.206 -86.3628 519.219 -317.888 PRESSAVG: 49234500 12.8302 -23.5484 56.0184 -23.5484 96.5751 28.9738 56.0184 28.9738 -13.7205 GPRESSAVG: 49234500 12.2154 -26.0317 55.287 -23.7888 96.675 29.3541 58.0923 27.5616 -14.8103 TIMING: 49234500 CPU: 70098.3, 0.00838469/step Wall: 70098.3, 0.00838469/step, 1.78291 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49234500 1871.6749 10365.8867 6906.6791 83.1576 -67548.4404 -719.1118 0.0000 0.0000 22194.8624 -26845.2915 313.6468 -49040.1539 -26673.3730 312.2582 -238.7903 -212.0689 311245.0916 31.8949 31.3600 PRESSURE: 49235000 321.629 -193.744 -4.67704 -193.744 -102.94 -27.4998 -4.67704 -27.4998 -343.656 GPRESSURE: 49235000 33.4637 -143.724 -145.605 -330.42 183.35 -116.353 -1.22523 167.023 -235.941 PRESSAVG: 49235000 2.08564 18.9315 44.422 18.9315 -64.5743 79.4326 44.422 79.4326 -18.877 GPRESSAVG: 49235000 3.36135 19.8825 46.3148 17.5286 -64.2211 76.903 43.7333 78.1323 -17.9552 TIMING: 49235000 CPU: 70102.5, 0.0083089/step Wall: 70102.5, 0.0083089/step, 1.76564 hours remaining, 3852.460938 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: 49235000 1861.3005 10316.1043 6876.6174 92.9058 -67734.6148 -596.8582 0.0000 0.0000 22039.2480 -27145.2971 311.4477 -49184.5450 -26984.1835 311.6651 -41.6556 -6.3759 311465.3609 -27.1219 -26.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49235000 WRITING COORDINATES TO DCD FILE AT STEP 49235000 WRITING COORDINATES TO RESTART FILE AT STEP 49235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49235500 -86.202 -332.656 175.251 -332.656 -221.284 248.041 175.251 248.041 161.288 GPRESSURE: 49235500 63.5186 -380.314 220.517 17.9915 -131.433 283.999 157.352 353.258 -29.6976 PRESSAVG: 49235500 -56.6868 5.25321 0.128404 5.25321 16.4431 35.2978 0.128404 35.2978 -19.5486 GPRESSAVG: 49235500 -55.3206 2.17043 -1.31533 4.90446 14.5313 37.3617 1.43449 35.5519 -19.827 TIMING: 49235500 CPU: 70106.7, 0.00843145/step Wall: 70106.7, 0.00843145/step, 1.79051 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49235500 1951.3894 10329.8961 6876.3833 87.4323 -67819.7849 -547.9853 0.0000 0.0000 21937.8815 -27184.7876 310.0153 -49122.6692 -27022.4750 309.5010 -48.7328 -32.5375 311153.0384 -19.9308 -20.2054 LDB: ============= START OF LOAD BALANCING ============== 70108.9 LDB: ============== END OF LOAD BALANCING =============== 70108.9 LDB: =============== DONE WITH MIGRATION ================ 70108.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70109.3 LDB: Largest compute 952 load 0.040080 is 13.5% of average load 0.296389 LDB: Average compute 0.010196 is 3.4% of average load 0.296389 LDB: TIME 70109.3 LOAD: AVG 0.296389 MAX 0.324476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70109.3 LOAD: AVG 0.296389 MAX 0.324476 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70109.3 LOAD: AVG 0.296389 MAX 0.312298 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70109.3 LDB: =============== DONE WITH MIGRATION ================ 70109.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49236000 -73.8163 -54.8332 123.705 -54.8332 185.985 -171.377 123.705 -171.377 -32.85 GPRESSURE: 49236000 -93.0381 118.214 122.219 -42.5278 349.044 -218.374 59.0658 -93.3166 -111.979 PRESSAVG: 49236000 -52.4634 -26.5439 9.85026 -26.5439 68.3405 -35.2319 9.85026 -35.2319 -10.1251 GPRESSAVG: 49236000 -53.7362 -27.5018 9.74079 -26.4852 68.7952 -37.1518 7.53638 -33.9572 -10.2205 TIMING: 49236000 CPU: 70110.9, 0.00837942/step Wall: 70110.9, 0.00837942/step, 1.7783 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49236000 1866.8811 10313.2807 6895.5908 84.2494 -67535.1074 -795.8664 0.0000 0.0000 22071.6629 -27099.3090 311.9058 -49170.9719 -26919.4926 310.1565 26.4397 48.0091 310804.1982 1.9173 1.6129 PRESSURE: 49236500 181.77 259.765 -53.3551 259.765 -130.42 148.605 -53.3551 148.605 -367.687 GPRESSURE: 49236500 188.078 310.576 -86.7226 157.621 52.7045 117.538 -231.613 142.157 -468.255 PRESSAVG: 49236500 -3.3778 54.4067 -26.1567 54.4067 -46.1222 4.9778 -26.1567 4.9778 20.3737 GPRESSAVG: 49236500 -3.77743 53.5977 -26.0403 54.0745 -44.9042 5.9308 -27.2453 3.85741 20.3627 TIMING: 49236500 CPU: 70115.1, 0.00836472/step Wall: 70115.1, 0.00836472/step, 1.77402 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49236500 1879.6104 10191.6737 6870.5896 69.7389 -67519.5701 -504.4360 0.0000 0.0000 21974.3118 -27038.0816 310.5301 -49012.3934 -26864.0408 310.9337 -105.4455 -75.8241 312486.5038 -9.7088 -9.4397 PRESSURE: 49237000 -245.536 75.7906 61.7799 75.7906 32.2727 -311.163 61.7799 -311.163 -177.837 GPRESSURE: 49237000 -345.146 -267.462 257.817 75.4239 134.299 -160.517 56.3934 -204.486 -79.2522 PRESSAVG: 49237000 -5.03984 94.9233 -3.41843 94.9233 1.66597 13.295 -3.41843 13.295 -13.6925 GPRESSAVG: 49237000 -5.57044 94.8226 -0.331741 92.3165 1.75517 15.4001 -2.80138 12.6962 -13.8181 TIMING: 49237000 CPU: 70119.3, 0.00840718/step Wall: 70119.3, 0.00840718/step, 1.78185 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49237000 1852.3505 10339.1084 6868.1073 85.3216 -67510.8180 -714.2420 0.0000 0.0000 21881.2690 -27198.9033 309.2153 -49080.1722 -27027.7252 309.9467 -130.3667 -96.6999 311202.2243 -5.6888 -5.8778 LDB: ============= START OF LOAD BALANCING ============== 70122.4 LDB: ============== END OF LOAD BALANCING =============== 70122.4 LDB: =============== DONE WITH MIGRATION ================ 70122.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70122.7 LDB: Largest compute 952 load 0.040625 is 13.7% of average load 0.295895 LDB: Average compute 0.010208 is 3.4% of average load 0.295895 LDB: TIME 70122.7 LOAD: AVG 0.295895 MAX 0.325261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70122.7 LOAD: AVG 0.295895 MAX 0.325261 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70122.7 LOAD: AVG 0.295895 MAX 0.311921 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70122.7 LDB: =============== DONE WITH MIGRATION ================ 70122.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49237500 247.153 61.8737 -26.3547 61.8737 59.4741 281.831 -26.3547 281.831 -149.245 GPRESSURE: 49237500 348.604 -18.903 -94.245 28.4776 161.361 314.575 101.614 154.265 -300.616 PRESSAVG: 49237500 -3.09808 41.8899 -0.0801589 41.8899 10.9683 4.29875 -0.0801589 4.29875 -20.4424 GPRESSAVG: 49237500 -2.09747 42.9308 0.853475 41.157 9.68968 4.14927 1.7792 5.72324 -17.9214 TIMING: 49237500 CPU: 70123.5, 0.00836396/step Wall: 70123.5, 0.00836396/step, 1.77153 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49237500 1830.8023 10377.0985 6851.6074 83.0033 -67751.4274 -492.0509 0.0000 0.0000 22067.1474 -27033.8194 311.8420 -49100.9668 -26857.9313 310.4063 52.4606 69.7830 310811.2998 -4.1907 -3.4431 PRESSURE: 49238000 -37.0658 68.1612 -47.2769 68.1612 -142.609 -137.296 -47.2769 -137.296 494.384 GPRESSURE: 49238000 6.53767 59.1496 -99.8245 90.4282 -145.304 -145.512 -174.826 -51.4499 492.764 PRESSAVG: 49238000 -31.0652 -14.092 7.19054 -14.092 59.4722 79.2295 7.19054 79.2295 24.3095 GPRESSAVG: 49238000 -32.19 -13.2782 9.07743 -13.0943 58.4011 80.154 7.12742 76.5419 23.0601 TIMING: 49238000 CPU: 70127.6, 0.00833381/step Wall: 70127.6, 0.00833381/step, 1.76399 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49238000 1892.0890 10265.6449 6876.5084 91.4559 -67698.3049 -657.9417 0.0000 0.0000 21859.5623 -27370.9861 308.9085 -49230.5484 -27198.0500 309.7367 104.9032 117.9992 311438.2304 17.5722 16.4238 PRESSURE: 49238500 499.882 100.453 26.1276 100.453 -123.137 49.9352 26.1276 49.9352 -242.499 GPRESSURE: 49238500 395.351 63.5642 172.261 -55.6645 -72.9993 22.0798 48.3168 127.175 -128.455 PRESSAVG: 49238500 35.334 -43.7201 -26.0235 -43.7201 -35.9263 35.2837 -26.0235 35.2837 -21.1424 GPRESSAVG: 49238500 35.3761 -43.2818 -25.8445 -44.3742 -36.2015 34.8724 -26.5603 35.4106 -21.5398 TIMING: 49238500 CPU: 70131.8, 0.00834304/step Wall: 70131.8, 0.00834304/step, 1.76478 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49238500 1835.3835 10279.3045 6880.4784 81.4488 -67605.7598 -619.0366 0.0000 0.0000 21817.1084 -27331.0728 308.3086 -49148.1812 -27161.5024 309.1900 44.7487 64.6320 311578.1747 -7.2449 -7.4550 LDB: ============= START OF LOAD BALANCING ============== 70135.7 LDB: ============== END OF LOAD BALANCING =============== 70135.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70135.7 LDB: ============= START OF LOAD BALANCING ============== 70136 LDB: Largest compute 2942 load 0.040088 is 13.6% of average load 0.295273 LDB: Average compute 0.010177 is 3.4% of average load 0.295273 LDB: TIME 70136 LOAD: AVG 0.295273 MAX 0.31831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70136 LOAD: AVG 0.295273 MAX 0.31831 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70136 LOAD: AVG 0.295273 MAX 0.311307 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70136 LDB: =============== DONE WITH MIGRATION ================ 70136 Info: useSync: 1 useProxySync: 0 PRESSURE: 49239000 -294.106 16.6567 -231.659 16.6567 18.3267 345.339 -231.659 345.339 -763.699 GPRESSURE: 49239000 -251.357 -187.073 -288.061 -169.696 5.90566 325.023 -405.584 71.2808 -722.062 PRESSAVG: 49239000 -22.1167 -18.208 -79.8005 -18.208 30.1359 -16.4513 -79.8005 -16.4513 20.49 GPRESSAVG: 49239000 -19.6873 -20.5095 -79.9054 -18.5404 31.0394 -14.99 -79.0256 -18.7676 21.7259 TIMING: 49239000 CPU: 70136, 0.00840218/step Wall: 70136, 0.00840218/step, 1.77613 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49239000 1850.4468 10471.0905 6856.5498 76.3295 -67562.6447 -759.5910 0.0000 0.0000 21864.1203 -27203.6989 308.9729 -49067.8193 -27033.7094 309.9506 -346.4927 -322.5045 311659.6294 9.5031 11.0260 PRESSURE: 49239500 -179.435 -37.3717 153.778 -37.3717 -468.464 172.311 153.778 172.311 3.01588 GPRESSURE: 49239500 -89.6142 -64.1362 184.361 82.2527 -472.757 158.064 232.041 41.3168 33.0742 PRESSAVG: 49239500 47.9004 -5.9911 -1.68738 -5.9911 15.869 -28.9011 -1.68738 -28.9011 -19.0308 GPRESSAVG: 49239500 49.3668 -2.56854 -2.41217 -6.00024 16.9516 -29.7712 -3.92473 -30.029 -16.3742 TIMING: 49239500 CPU: 70140.1, 0.0083156/step Wall: 70140.1, 0.0083156/step, 1.75667 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49239500 1899.7956 10397.6219 6970.5866 93.2952 -67866.4986 -653.6683 0.0000 0.0000 22067.7421 -27091.1255 311.8504 -49158.8677 -26920.2137 310.6148 -214.9609 -176.4324 310270.2794 14.9129 16.6480 WRITING COORDINATES TO DCD FILE AT STEP 49240000 WRITING COORDINATES TO RESTART FILE AT STEP 49240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49240000 -383.688 -219.104 -300.537 -219.104 -521.155 12.7487 -300.537 12.7487 -596.846 GPRESSURE: 49240000 -351.213 47.3371 -332.072 -506.205 -446.719 81.719 -227.381 -122.098 -742.676 PRESSAVG: 49240000 -67.4233 15.2626 4.2372 15.2626 21.8241 -8.89577 4.2372 -8.89577 6.41936 GPRESSAVG: 49240000 -65.3534 13.4304 6.4697 15.0827 24.6264 -8.76116 5.04363 -8.61395 6.23495 TIMING: 49240000 CPU: 70144.3, 0.00837363/step Wall: 70144.3, 0.00837363/step, 1.76777 hours remaining, 3852.460938 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: 49240000 1896.0016 10484.3743 6863.2533 77.4214 -67625.1278 -835.0599 0.0000 0.0000 21675.9536 -27463.1835 306.3138 -49139.1371 -27300.5693 310.3833 -500.5628 -513.5362 310599.0871 -13.0600 -11.4973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49240000 LDB: ============= START OF LOAD BALANCING ============== 70149.1 LDB: ============== END OF LOAD BALANCING =============== 70149.1 LDB: =============== DONE WITH MIGRATION ================ 70149.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70149.4 LDB: Largest compute 144 load 0.039166 is 13.2% of average load 0.296865 LDB: Average compute 0.010216 is 3.4% of average load 0.296865 LDB: TIME 70149.4 LOAD: AVG 0.296865 MAX 0.329942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70149.5 LOAD: AVG 0.296865 MAX 0.329942 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70149.5 LOAD: AVG 0.296865 MAX 0.31296 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70149.5 LDB: =============== DONE WITH MIGRATION ================ 70149.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49240500 -275.664 19.6495 -527.342 19.6495 -1010.53 -3.27711 -527.342 -3.27711 -765.555 GPRESSURE: 49240500 -375.435 -77.4752 -503.981 -361.162 -793.018 87.8545 -614.44 -96.8842 -826.705 PRESSAVG: 49240500 -3.19323 1.26614 -13.7784 1.26614 6.54537 18.344 -13.7784 18.344 1.45747 GPRESSAVG: 49240500 -3.99045 -1.07473 -15.3948 0.870225 6.59411 18.3414 -14.7473 20.2095 1.51096 TIMING: 49240500 CPU: 70148.6, 0.00844455/step Wall: 70148.6, 0.00844455/step, 1.78157 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49240500 1912.0831 10426.4033 6900.4040 84.1562 -67869.8945 -750.8631 0.0000 0.0000 22157.7078 -27140.0033 313.1218 -49297.7110 -26970.4134 309.6880 -683.9172 -665.0530 311313.4115 1.6032 1.3715 PRESSURE: 49241000 797.597 406.48 250.131 406.48 581.883 58.6091 250.131 58.6091 355.348 GPRESSURE: 49241000 916.624 375.08 183.306 282.193 532.184 219.741 278.29 -140.845 276.497 PRESSAVG: 49241000 -24.8844 3.7602 -34.125 3.7602 51.0509 7.96075 -34.125 7.96075 3.77158 GPRESSAVG: 49241000 -24.5345 5.40769 -35.8757 4.84478 52.0776 8.045 -33.9484 9.09493 3.08438 TIMING: 49241000 CPU: 70152.7, 0.00834029/step Wall: 70152.7, 0.00834029/step, 1.75841 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49241000 1854.1191 10444.0271 6919.5989 79.3118 -68088.2375 -416.0125 0.0000 0.0000 21962.1970 -27244.9961 310.3589 -49207.1931 -27071.0885 310.5127 578.2761 575.1017 310301.6257 9.9794 10.2092 PRESSURE: 49241500 -103.707 62.9889 -148.116 62.9889 206.852 -116.612 -148.116 -116.612 511.078 GPRESSURE: 49241500 0.814566 64.0573 -142.011 -310.027 173.666 197.794 -178.969 -180.685 514.613 PRESSAVG: 49241500 -44.087 -4.33216 -46.9302 -4.33216 52.3241 -10.2407 -46.9302 -10.2407 32.1585 GPRESSAVG: 49241500 -43.742 -5.52755 -46.0212 -7.47117 51.5833 -10.1218 -45.9477 -9.79734 32.8953 TIMING: 49241500 CPU: 70156.9, 0.00830083/step Wall: 70156.9, 0.00830083/step, 1.74894 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49241500 1877.0569 10291.9772 6911.4362 77.6915 -67795.4767 -484.1852 0.0000 0.0000 21983.0914 -27138.4087 310.6542 -49121.5001 -26958.1829 309.0554 204.7410 229.6980 311417.8171 13.4652 13.5789 LDB: ============= START OF LOAD BALANCING ============== 70162.4 LDB: ============== END OF LOAD BALANCING =============== 70162.4 LDB: =============== DONE WITH MIGRATION ================ 70162.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70162.8 LDB: Largest compute 952 load 0.037287 is 12.6% of average load 0.296469 LDB: Average compute 0.010204 is 3.4% of average load 0.296469 LDB: TIME 70162.8 LOAD: AVG 0.296469 MAX 0.318639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70162.8 LOAD: AVG 0.296469 MAX 0.318639 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70162.8 LOAD: AVG 0.296469 MAX 0.312421 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70162.8 LDB: =============== DONE WITH MIGRATION ================ 70162.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49242000 -208.788 -15.553 -81.3055 -15.553 722.168 88.005 -81.3055 88.005 95.6032 GPRESSURE: 49242000 -264.083 -40.0541 -50.95 -73.8086 722.573 187.835 172.047 91.4435 178.49 PRESSAVG: 49242000 -3.39278 -25.5239 -62.8847 -25.5239 51.6535 -2.33918 -62.8847 -2.33918 -5.00982 GPRESSAVG: 49242000 -3.30859 -26.205 -63.1791 -25.5986 53.1599 -3.25037 -61.8143 -1.85453 -4.43612 TIMING: 49242000 CPU: 70161, 0.00830225/step Wall: 70161, 0.00830225/step, 1.74808 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49242000 1875.6205 10392.8679 6900.0138 80.9004 -67791.0126 -589.2670 0.0000 0.0000 21954.0082 -27176.8689 310.2432 -49130.8771 -26996.9473 310.6710 202.9941 212.3266 311314.5014 14.4170 15.1384 PRESSURE: 49242500 467.969 -368.985 -41.4638 -368.985 -325.202 -255.039 -41.4638 -255.039 454.478 GPRESSURE: 49242500 459.294 -274.812 -96.2867 -310.108 -206.378 -64.5076 -33.6168 -395.831 415.912 PRESSAVG: 49242500 18.1437 20.9925 4.18575 20.9925 -20.026 37.2198 4.18575 37.2198 -8.98106 GPRESSAVG: 49242500 18.6624 20.7208 6.46514 21.5031 -21.6213 40.2822 1.82363 39.0142 -10.4353 TIMING: 49242500 CPU: 70165.2, 0.00828623/step Wall: 70165.2, 0.00828623/step, 1.74356 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49242500 1907.8368 10293.4500 6913.2331 84.8129 -67622.1062 -599.1369 0.0000 0.0000 22139.4319 -26882.4784 312.8635 -49021.9103 -26712.9980 311.1666 199.0816 222.9427 310781.4536 -3.6211 -4.4647 PRESSURE: 49243000 314.897 -42.6156 -410.95 -42.6156 274.027 130.677 -410.95 130.677 766.765 GPRESSURE: 49243000 223.082 -62.8321 -486.985 -178.859 384.816 133.701 -333.286 107.624 734.085 PRESSAVG: 49243000 -4.36809 27.7394 32.4231 27.7394 -30.2455 23.0474 32.4231 23.0474 -0.265588 GPRESSAVG: 49243000 -6.79071 28.9725 29.8902 28.0896 -31.0798 22.5872 31.9382 22.2381 -1.32819 TIMING: 49243000 CPU: 70169.3, 0.0083301/step Wall: 70169.3, 0.0083301/step, 1.75163 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49243000 1804.6201 10401.7800 6879.0947 91.5827 -67678.9579 -554.6544 0.0000 0.0000 22124.3226 -26932.2122 312.6500 -49056.5347 -26754.4242 312.1314 451.8964 447.3276 310460.9181 -11.6264 -13.0662 PRESSURE: 49243500 -520.575 394.434 -97.3257 394.434 232.459 -258.613 -97.3257 -258.613 -608.794 GPRESSURE: 49243500 -427.139 426.435 -50.6037 364.266 109.721 -141.524 10.7656 -256.489 -546.373 PRESSAVG: 49243500 -45.2626 -15.1239 -6.5282 -15.1239 34.463 50.5188 -6.5282 50.5188 36.7212 GPRESSAVG: 49243500 -45.8616 -14.2066 -4.82967 -15.0692 35.0653 51.4728 -8.9544 50.8981 38.2352 TIMING: 49243500 CPU: 70173.5, 0.00838541/step Wall: 70173.5, 0.00838541/step, 1.7621 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49243500 1870.3271 10282.1052 6868.9626 90.4950 -67874.0720 -511.9606 0.0000 0.0000 22044.7707 -27229.3721 311.5258 -49274.1428 -27063.0928 311.0247 -298.9703 -287.9307 309867.2714 8.6405 9.1463 LDB: ============= START OF LOAD BALANCING ============== 70175.8 LDB: ============== END OF LOAD BALANCING =============== 70175.8 LDB: =============== DONE WITH MIGRATION ================ 70175.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70176.1 LDB: Largest compute 144 load 0.038499 is 13.0% of average load 0.296021 LDB: Average compute 0.010230 is 3.5% of average load 0.296021 LDB: TIME 70176.1 LOAD: AVG 0.296021 MAX 0.322255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70176.1 LOAD: AVG 0.296021 MAX 0.322255 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70176.1 LOAD: AVG 0.296021 MAX 0.311958 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70176.1 LDB: =============== DONE WITH MIGRATION ================ 70176.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49244000 -127.857 56.0917 -305.97 56.0917 236.286 229.808 -305.97 229.808 -617.959 GPRESSURE: 49244000 85.6709 -37.3862 -169.462 76.1713 84.4467 189.783 -520.322 116.012 -621.446 PRESSAVG: 49244000 -41.4966 34.092 11.5418 34.092 75.4728 -4.51148 11.5418 -4.51148 35.1248 GPRESSAVG: 49244000 -43.0541 34.0773 9.94992 33.5298 76.0071 -5.14135 13.5121 -5.76928 33.6525 TIMING: 49244000 CPU: 70177.7, 0.00839902/step Wall: 70177.7, 0.00839902/step, 1.7638 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49244000 1894.6097 10330.0999 6828.9782 87.6062 -67632.3215 -668.3410 0.0000 0.0000 21734.2363 -27425.1321 307.1375 -49159.3684 -27265.6444 310.0282 -169.8433 -150.4429 310889.6358 23.0337 22.2018 PRESSURE: 49244500 -70.1187 -399.279 337.905 -399.279 619.872 -186.882 337.905 -186.882 -261.006 GPRESSURE: 49244500 -14.0355 -171.772 206.952 -169.001 570.346 -303.584 268.55 -112.786 -267.444 PRESSAVG: 49244500 13.5009 32.3445 0.708365 32.3445 -29.5388 7.03752 0.708365 7.03752 -16.2679 GPRESSAVG: 49244500 15.2979 31.6636 0.772743 33.216 -29.2285 5.01566 1.35756 9.30408 -16.0341 TIMING: 49244500 CPU: 70181.9, 0.00833477/step Wall: 70181.9, 0.00833477/step, 1.74914 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49244500 1802.1830 10374.9353 6893.6956 82.5083 -67744.7047 -755.6783 0.0000 0.0000 22020.9409 -27326.1198 311.1890 -49347.0607 -27155.1356 308.5251 96.2492 96.2889 309917.0594 -10.7686 -9.9882 WRITING COORDINATES TO DCD FILE AT STEP 49245000 WRITING COORDINATES TO RESTART FILE AT STEP 49245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49245000 -68.0171 454.45 331.839 454.45 125.896 -35.896 331.839 -35.896 48.8817 GPRESSURE: 49245000 -60.895 472.871 415.796 297.515 150.494 -46.4306 234.264 -233.922 58.7997 PRESSAVG: 49245000 35.9006 15.7034 -17.1386 15.7034 -40.4454 11.0682 -17.1386 11.0682 14.6126 GPRESSAVG: 49245000 36.1857 13.4694 -16.5437 14.7297 -41.3424 12.4741 -15.8375 7.06207 13.8118 TIMING: 49245000 CPU: 70186.2, 0.00851404/step Wall: 70186.2, 0.00851404/step, 1.78558 hours remaining, 3852.460938 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: 49245000 1844.4677 10372.6382 6962.3469 89.2014 -67457.3140 -729.4369 0.0000 0.0000 22012.3106 -26905.7861 311.0671 -48918.0967 -26732.9909 310.4157 35.5868 49.4662 311897.6915 3.3559 2.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49245000 LDB: ============= START OF LOAD BALANCING ============== 70189.2 LDB: ============== END OF LOAD BALANCING =============== 70189.2 LDB: =============== DONE WITH MIGRATION ================ 70189.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70189.6 LDB: Largest compute 3228 load 0.038463 is 12.9% of average load 0.297740 LDB: Average compute 0.010244 is 3.4% of average load 0.297740 LDB: TIME 70189.6 LOAD: AVG 0.29774 MAX 0.318645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70189.6 LOAD: AVG 0.29774 MAX 0.318645 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70189.6 LOAD: AVG 0.29774 MAX 0.314001 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70189.6 LDB: =============== DONE WITH MIGRATION ================ 70189.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49245500 25.756 166.386 -20.0793 166.386 -14.9652 -33.9595 -20.0793 -33.9595 -319.128 GPRESSURE: 49245500 18.6743 -73.8468 74.482 29.5348 21.1963 35.7324 -144.192 -57.2303 -239.849 PRESSAVG: 49245500 -56.6193 44.1665 -34.4438 44.1665 47.8744 -14.387 -34.4438 -14.387 22.0653 GPRESSAVG: 49245500 -54.9426 45.527 -31.9436 44.6801 48.0618 -14.8403 -35.8886 -14.538 20.6349 TIMING: 49245500 CPU: 70190.3, 0.00828509/step Wall: 70190.3, 0.00828509/step, 1.73642 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49245500 1889.6587 10479.4988 6869.7614 83.7731 -67742.9682 -624.2523 0.0000 0.0000 22037.0167 -27007.5117 311.4162 -49044.5284 -26844.6585 312.6672 -102.7790 -66.6594 310718.0669 4.4401 4.5847 PRESSURE: 49246000 372.369 -373.993 -74.5256 -373.993 103.288 -102.147 -74.5256 -102.147 -195.386 GPRESSURE: 49246000 324.351 -154.809 -180.071 -257.781 199.034 -188.551 -142.455 -122.948 -231.355 PRESSAVG: 49246000 -17.9087 39.4802 -17.6233 39.4802 6.75526 -21.7016 -17.6233 -21.7016 12.1464 GPRESSAVG: 49246000 -18.9182 41.4361 -18.2007 39.7766 6.92889 -21.0485 -15.8215 -19.7533 12.4586 TIMING: 49246000 CPU: 70194.4, 0.00828933/step Wall: 70194.4, 0.00828933/step, 1.73615 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49246000 1877.4936 10281.4313 6853.6856 79.3549 -67487.1609 -646.7351 0.0000 0.0000 21975.1967 -27066.7338 310.5426 -49041.9305 -26894.8573 312.3793 93.4235 97.3435 311082.6505 0.3310 0.1564 PRESSURE: 49246500 289.129 39.635 102.073 39.635 190.809 -13.3372 102.073 -13.3372 411.183 GPRESSURE: 49246500 314.082 30.2498 34.8439 -72.6343 170.603 68.8028 -77.8034 1.16289 463.508 PRESSAVG: 49246500 -3.97492 60.969 -51.3403 60.969 33.2099 -46.0194 -51.3403 -46.0194 20.1991 GPRESSAVG: 49246500 -4.42786 59.0393 -51.5783 62.2358 33.6746 -48.2995 -52.6553 -47.7192 22.0412 TIMING: 49246500 CPU: 70198.6, 0.00833931/step Wall: 70198.6, 0.00833931/step, 1.74546 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49246500 1890.8215 10307.1109 6924.7580 96.4636 -67830.8612 -541.8412 0.0000 0.0000 22165.3401 -26988.2082 313.2296 -49153.5483 -26815.6100 309.9023 297.0404 316.0641 311523.2000 16.4780 17.0960 LDB: ============= START OF LOAD BALANCING ============== 70202.5 LDB: ============== END OF LOAD BALANCING =============== 70202.5 LDB: =============== DONE WITH MIGRATION ================ 70202.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70202.8 LDB: Largest compute 130 load 0.040546 is 13.7% of average load 0.295701 LDB: Average compute 0.010187 is 3.4% of average load 0.295701 LDB: TIME 70202.8 LOAD: AVG 0.295701 MAX 0.318666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70202.8 LOAD: AVG 0.295701 MAX 0.318666 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70202.8 LOAD: AVG 0.295701 MAX 0.311532 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70202.8 LDB: =============== DONE WITH MIGRATION ================ 70202.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49247000 -135.319 266.313 135.45 266.313 89.3661 82.1394 135.45 82.1394 -12.9569 GPRESSURE: 49247000 -78.6576 138.538 -26.8634 166.219 -94.4465 261.792 124.095 130.673 114.048 PRESSAVG: 49247000 17.3461 36.9577 10.6588 36.9577 -33.6296 -57.5972 10.6588 -57.5972 -2.46251 GPRESSAVG: 49247000 19.3323 36.8543 9.93601 35.0636 -34.7063 -56.7939 13.1364 -55.7969 -2.03916 TIMING: 49247000 CPU: 70202.8, 0.00832226/step Wall: 70202.8, 0.00832226/step, 1.74074 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49247000 1800.4362 10240.4126 6907.6809 83.6541 -67668.5117 -599.1279 0.0000 0.0000 22034.4355 -27201.0203 311.3797 -49235.4557 -27030.4313 310.9681 -19.6367 -19.6853 312193.1577 -6.2487 -5.8044 PRESSURE: 49247500 -556.313 67.2192 -144.611 67.2192 -42.8099 430.062 -144.611 430.062 -341.76 GPRESSURE: 49247500 -430.342 -26.8007 -136.96 26.4457 -112.739 386.048 -164.664 355.422 -344.145 PRESSAVG: 49247500 -21.2541 -24.036 -32.7145 -24.036 24.5938 -25.3143 -32.7145 -25.3143 32.8612 GPRESSAVG: 49247500 -22.1106 -23.0355 -32.0249 -22.0008 25.3407 -26.6302 -33.7953 -28.7736 33.4015 TIMING: 49247500 CPU: 70206.9, 0.0082822/step Wall: 70206.9, 0.00828219/step, 1.73121 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49247500 1883.8074 10287.1192 6867.0675 80.8642 -67437.1525 -713.7818 0.0000 0.0000 21939.8650 -27092.2110 310.0433 -49032.0760 -26922.3286 310.8999 -313.6277 -295.7422 311922.2370 12.0669 12.2105 PRESSURE: 49248000 -317.087 -398.509 115.894 -398.509 -125.392 -445.8 115.894 -445.8 -395.68 GPRESSURE: 49248000 -195.968 -262.621 182.554 -208.52 -15.725 -262.456 89.0029 -600.71 -549.609 PRESSAVG: 49248000 -65.138 -29.1253 -37.7141 -29.1253 43.2786 -80.8992 -37.7141 -80.8992 16.0819 GPRESSAVG: 49248000 -64.5966 -26.3251 -36.67 -33.236 42.8853 -79.2639 -38.3289 -79.6868 16.4521 TIMING: 49248000 CPU: 70211, 0.00825926/step Wall: 70211, 0.00825926/step, 1.72527 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49248000 1829.1664 10240.2436 6882.0640 95.7158 -67594.9035 -617.7831 0.0000 0.0000 21951.1314 -27214.3654 310.2025 -49165.4968 -27037.4891 310.2904 -279.3862 -253.7673 312158.8462 -1.9259 -1.7530 LDB: ============= START OF LOAD BALANCING ============== 70215.8 LDB: ============== END OF LOAD BALANCING =============== 70215.8 LDB: =============== DONE WITH MIGRATION ================ 70215.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70216.1 LDB: Largest compute 2959 load 0.040333 is 13.6% of average load 0.297540 LDB: Average compute 0.010253 is 3.4% of average load 0.297540 LDB: TIME 70216.1 LOAD: AVG 0.29754 MAX 0.320527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70216.1 LOAD: AVG 0.29754 MAX 0.320527 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70216.1 LOAD: AVG 0.29754 MAX 0.313415 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70216.1 LDB: =============== DONE WITH MIGRATION ================ 70216.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49248500 -182.925 6.40318 7.78737 6.40318 -316.443 -198.264 7.78737 -198.264 -17.5319 GPRESSURE: 49248500 -235.191 194.662 -75.7017 -59.7272 -193.615 -118.935 -59.4467 -293.267 -63.7252 PRESSAVG: 49248500 -67.8627 -19.9857 -19.6426 -19.9857 41.3975 -56.8193 -19.6426 -56.8193 26.4331 GPRESSAVG: 49248500 -67.8222 -20.4933 -19.3802 -19.1733 41.0302 -59.7762 -20.3174 -57.4851 25.2562 TIMING: 49248500 CPU: 70215.2, 0.00835615/step Wall: 70215.2, 0.00835615/step, 1.74435 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49248500 1865.4787 10357.5389 6920.4704 74.9739 -67487.5282 -724.7927 0.0000 0.0000 21957.2622 -27036.5970 310.2892 -48993.8592 -26865.8074 310.3564 -172.3002 -164.1770 311756.0969 -0.0107 -0.5119 PRESSURE: 49249000 -396.533 109.696 123.323 109.696 308.129 607.799 123.323 607.799 -188.881 GPRESSURE: 49249000 -259.12 208.517 89.2735 106.706 188.118 533.586 233.855 551.866 -224.207 PRESSAVG: 49249000 -22.2521 -75.105 -14.3639 -75.105 46.9188 39.5172 -14.3639 39.5172 -3.2857 GPRESSAVG: 49249000 -23.7312 -76.1038 -15.4677 -73.5931 48.7018 38.87 -13.1256 38.3005 -2.10881 TIMING: 49249000 CPU: 70219.4, 0.00832321/step Wall: 70219.4, 0.00832322/step, 1.73632 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49249000 1853.6274 10335.8467 6887.7510 73.4058 -67579.1948 -634.5131 0.0000 0.0000 21892.0390 -27171.0380 309.3675 -49063.0770 -26997.5827 310.7281 -92.4283 -98.4030 310586.3752 7.1270 7.6206 PRESSURE: 49249500 -6.01309 201.122 61.7437 201.122 -185.923 68.5043 61.7437 68.5043 627.971 GPRESSURE: 49249500 -39.6359 233.034 79.0659 161.079 -83.988 13.4063 89.7173 -33.8163 654.291 PRESSAVG: 49249500 26.2168 -38.4127 -35.4462 -38.4127 -23.7494 -0.320129 -35.4462 -0.320129 4.60349 GPRESSAVG: 49249500 25.8799 -42.2006 -34.9505 -38.0081 -23.0762 -0.118099 -36.8738 1.19162 3.25805 TIMING: 49249500 CPU: 70223.5, 0.00830087/step Wall: 70223.5, 0.00830087/step, 1.7305 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49249500 1797.7305 10297.6309 6913.1070 90.4629 -67781.9019 -553.1403 0.0000 0.0000 22105.1508 -27130.9602 312.3790 -49236.1110 -26954.5737 310.5344 145.3449 176.8889 310644.9288 2.3570 2.0206 LDB: ============= START OF LOAD BALANCING ============== 70229.1 LDB: ============== END OF LOAD BALANCING =============== 70229.1 LDB: =============== DONE WITH MIGRATION ================ 70229.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70229.4 LDB: Largest compute 754 load 0.039389 is 13.3% of average load 0.296865 LDB: Average compute 0.010243 is 3.5% of average load 0.296865 LDB: TIME 70229.4 LOAD: AVG 0.296865 MAX 0.325153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70229.4 LOAD: AVG 0.296865 MAX 0.325153 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70229.5 LOAD: AVG 0.296865 MAX 0.312654 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70229.5 LDB: =============== DONE WITH MIGRATION ================ 70229.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49250000 WRITING COORDINATES TO RESTART FILE AT STEP 49250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49250000 -543.488 -71.2243 309.262 -71.2243 -47.5494 -57.6984 309.262 -57.6984 45.4548 GPRESSURE: 49250000 -447.109 -291.556 200.58 145.702 -123.135 -158.412 284.184 -29.7641 92.5844 PRESSAVG: 49250000 -38.3046 -21.4034 23.8614 -21.4034 49.7714 -8.02608 23.8614 -8.02608 -24.5235 GPRESSAVG: 49250000 -38.2134 -20.9811 23.1277 -20.2143 48.8286 -7.31399 23.1211 -9.41343 -25.2783 TIMING: 49250000 CPU: 70227.7, 0.00840444/step Wall: 70227.7, 0.00840444/step, 1.75093 hours remaining, 3852.460938 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: 49250000 1901.7227 10439.3957 6930.9853 80.5799 -67488.0036 -791.8858 0.0000 0.0000 21977.0740 -26950.1318 310.5691 -48927.2058 -26771.1332 311.6339 -181.8607 -159.2197 311186.0087 -4.3523 -4.8877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49250000 PRESSURE: 49250500 -53.907 249.502 -229.958 249.502 120.967 332.577 -229.958 332.577 -814.57 GPRESSURE: 49250500 -65.4821 229.611 -297.217 216.729 260.916 361.74 -439.604 361.954 -840.073 PRESSAVG: 49250500 -18.704 -0.706717 -58.6201 -0.706717 24.1881 20.4238 -58.6201 20.4238 -11.6939 GPRESSAVG: 49250500 -18.3591 -1.46781 -60.609 -1.20879 24.7399 19.9576 -57.6608 19.2806 -11.5091 TIMING: 49250500 CPU: 70231.9, 0.00834065/step Wall: 70231.9, 0.00834065/step, 1.73648 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49250500 1868.2733 10220.3528 6869.2238 80.2269 -67428.2356 -727.2980 0.0000 0.0000 21879.6146 -27237.8421 309.1919 -49117.4567 -27059.5245 310.7912 -249.1698 -214.8800 312378.5580 -2.0699 -1.7094 PRESSURE: 49251000 -351.592 -66.2454 234.635 -66.2454 -300.625 -81.4983 234.635 -81.4983 -405.139 GPRESSURE: 49251000 -225.889 0.23171 195.197 -128.135 -337.685 -213.365 64.8732 -72.7648 -409.994 PRESSAVG: 49251000 15.0878 -38.2095 -32.2936 -38.2095 -10.4635 -23.2741 -32.2936 -23.2741 1.1549 GPRESSAVG: 49251000 14.3304 -39.0122 -31.3567 -37.4341 -12.5358 -23.4858 -31.1592 -24.6327 -0.215139 TIMING: 49251000 CPU: 70236.1, 0.00843038/step Wall: 70236.1, 0.00843038/step, 1.75399 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49251000 1827.4148 10407.5040 6832.4492 81.2141 -67363.0238 -706.5219 0.0000 0.0000 21808.1337 -27112.8299 308.1817 -48920.9637 -26945.8024 309.9072 -352.4520 -324.5226 313103.2168 1.9264 0.5265 PRESSURE: 49251500 162.725 195.975 -229.174 195.975 378.354 328.437 -229.174 328.437 -322.002 GPRESSURE: 49251500 124.702 180.121 -193.261 231.654 424.54 386.583 -31.7291 380.026 -312.503 PRESSAVG: 49251500 -14.6508 -41.3528 -26.9 -41.3528 -49.6334 -28.9421 -26.9 -28.9421 15.5102 GPRESSAVG: 49251500 -14.7985 -40.27 -27.5591 -42.5526 -50.4868 -28.098 -26.9335 -28.4146 15.6283 TIMING: 49251500 CPU: 70240.3, 0.00836629/step Wall: 70240.3, 0.00836629/step, 1.73949 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49251500 1880.1445 10314.3320 6867.0942 76.5887 -67460.6922 -717.6052 0.0000 0.0000 22057.2496 -26982.8883 311.7021 -49040.1379 -26805.1711 311.4044 73.0260 78.9133 312245.5705 -16.2580 -16.5523 LDB: ============= START OF LOAD BALANCING ============== 70242.5 LDB: ============== END OF LOAD BALANCING =============== 70242.5 LDB: =============== DONE WITH MIGRATION ================ 70242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70242.9 LDB: Largest compute 130 load 0.040226 is 13.6% of average load 0.295828 LDB: Average compute 0.010189 is 3.4% of average load 0.295828 LDB: TIME 70242.9 LOAD: AVG 0.295828 MAX 0.317847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70242.9 LOAD: AVG 0.295828 MAX 0.317847 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70242.9 LOAD: AVG 0.295828 MAX 0.311609 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70242.9 LDB: =============== DONE WITH MIGRATION ================ 70242.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49252000 162.966 20.6304 -34.2011 20.6304 433.455 -58.1581 -34.2011 -58.1581 166.555 GPRESSURE: 49252000 110.555 -23.577 -62.851 -58.3689 439.874 -88.0475 -2.9434 36.1255 219.333 PRESSAVG: 49252000 -20.8628 -29.145 -63.0293 -29.145 5.27664 4.23482 -63.0293 4.23482 -2.1879 GPRESSAVG: 49252000 -20.0857 -29.2202 -63.2982 -32.2012 4.46346 1.41258 -62.5451 6.62695 -1.22543 TIMING: 49252000 CPU: 70244.5, 0.00833391/step Wall: 70244.5, 0.00833391/step, 1.7316 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49252000 1954.7523 10289.0217 6853.6609 77.8101 -67937.0198 -548.3980 0.0000 0.0000 22070.3511 -27239.8217 311.8873 -49310.1728 -27065.4253 311.8836 254.3252 256.5876 309798.9124 -5.9247 -5.6159 PRESSURE: 49252500 -344.168 85.652 9.51843 85.652 -72.5437 -114.759 9.51843 -114.759 105.867 GPRESSURE: 49252500 -246.068 152.912 5.7935 -74.0623 -36.1602 -74.921 -79.9073 118.631 33.2672 PRESSAVG: 49252500 -34.4037 -12.7078 32.4859 -12.7078 -37.5731 29.0685 32.4859 29.0685 11.4419 GPRESSAVG: 49252500 -35.2044 -13.6995 33.4753 -11.1155 -36.1284 26.5718 31.7501 28.6539 11.5653 TIMING: 49252500 CPU: 70248.6, 0.00828878/step Wall: 70248.6, 0.00828878/step, 1.72107 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49252500 1891.0015 10369.7646 6868.8215 84.8720 -67793.5853 -501.6279 0.0000 0.0000 21819.0162 -27261.7373 308.3355 -49080.7535 -27099.2164 310.2606 -103.6150 -82.9871 312089.9713 -20.1783 -19.9225 PRESSURE: 49253000 257.568 -130.74 -384.748 -130.74 -1023.94 -86.7392 -384.748 -86.7392 -253.339 GPRESSURE: 49253000 241.441 96.6977 -511.316 -49.3793 -825.475 -135.347 -266.208 -190.6 -342.029 PRESSAVG: 49253000 -8.44556 -8.44664 -28.5851 -8.44664 5.79273 -8.38423 -28.5851 -8.38423 11.6621 GPRESSAVG: 49253000 -9.034 -8.20921 -26.9758 -10.4214 6.5452 -6.91607 -31.4191 -7.27479 12.9644 TIMING: 49253000 CPU: 70252.8, 0.00831313/step Wall: 70252.8, 0.00831313/step, 1.72497 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49253000 1861.9769 10374.7481 6927.6265 85.4825 -68102.6155 -588.2552 0.0000 0.0000 22173.4901 -27267.5465 313.3448 -49441.0366 -27088.8102 310.3189 -339.9054 -308.6878 310371.3626 3.0031 3.4919 LDB: ============= START OF LOAD BALANCING ============== 70255.8 LDB: ============== END OF LOAD BALANCING =============== 70255.8 LDB: =============== DONE WITH MIGRATION ================ 70255.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70256.2 LDB: Largest compute 144 load 0.039350 is 13.3% of average load 0.296683 LDB: Average compute 0.010222 is 3.4% of average load 0.296683 LDB: TIME 70256.2 LOAD: AVG 0.296683 MAX 0.319691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70256.2 LOAD: AVG 0.296683 MAX 0.319691 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70256.2 LOAD: AVG 0.296683 MAX 0.31294 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70256.2 LDB: =============== DONE WITH MIGRATION ================ 70256.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49253500 -339.686 201.574 145.848 201.574 -12.4917 77.8187 145.848 77.8187 -236.264 GPRESSURE: 49253500 -297.541 317.542 34.5476 -46.7884 -1.11502 136.193 145.828 -83.2898 -227.944 PRESSAVG: 49253500 43.2231 58.9599 -16.9636 58.9599 -38.7717 22.0291 -16.9636 22.0291 -40.5811 GPRESSAVG: 49253500 42.8571 55.6452 -18.1851 57.4636 -38.5631 21.1595 -18.119 23.1238 -40.8833 TIMING: 49253500 CPU: 70257, 0.00840511/step Wall: 70257, 0.00840511/step, 1.74289 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49253500 1842.3779 10316.7370 6890.5766 70.0820 -67661.3642 -691.3503 0.0000 0.0000 22062.7543 -27170.1867 311.7799 -49232.9410 -26986.7708 310.1383 -196.1472 -175.5332 310542.0687 -12.0432 -12.1965 PRESSURE: 49254000 -407.481 91.4831 242.198 91.4831 -303.687 -76.8094 242.198 -76.8094 -119.816 GPRESSURE: 49254000 -376.002 182.644 219.573 -49.4785 -161.235 -135.541 358.396 79.6117 -224.48 PRESSAVG: 49254000 3.20054 -19.0507 -41.3729 -19.0507 29.6051 -1.12199 -41.3729 -1.12199 0.991275 GPRESSAVG: 49254000 2.63274 -17.9903 -39.8347 -16.1764 29.8518 -1.05923 -41.4106 0.0347805 1.09157 TIMING: 49254000 CPU: 70261.2, 0.00836191/step Wall: 70261.2, 0.00836191/step, 1.73277 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49254000 1901.8346 10371.9027 6864.4496 84.8622 -67590.9022 -790.5976 0.0000 0.0000 21925.2678 -27233.1829 309.8370 -49158.4508 -27067.5226 310.3849 -276.9945 -253.9056 311186.2386 11.2656 11.1920 PRESSURE: 49254500 25.9632 204.578 -200.753 204.578 77.326 315.961 -200.753 315.961 -190.954 GPRESSURE: 49254500 180.482 215.263 -169.372 121.025 162.372 170.652 -185.657 246.605 -348.903 PRESSAVG: 49254500 -11.5656 54.5381 -28.1022 54.5381 19.3405 -43.2877 -28.1022 -43.2877 -23.278 GPRESSAVG: 49254500 -8.38572 54.146 -30.0001 54.3921 19.9756 -43.5645 -29.7931 -43.4058 -24.132 TIMING: 49254500 CPU: 70265.3, 0.0083252/step Wall: 70265.3, 0.0083252/step, 1.72401 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49254500 1856.3052 10412.1160 6869.8657 86.6574 -67547.3482 -678.7653 0.0000 0.0000 22075.6222 -26925.5469 311.9618 -49001.1692 -26754.4934 311.3429 -29.2215 -2.0162 310828.7719 -5.1677 -4.1807 LDB: ============= START OF LOAD BALANCING ============== 70269.2 LDB: ============== END OF LOAD BALANCING =============== 70269.2 LDB: =============== DONE WITH MIGRATION ================ 70269.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70269.5 LDB: Largest compute 754 load 0.039650 is 13.4% of average load 0.295588 LDB: Average compute 0.010178 is 3.4% of average load 0.295588 LDB: TIME 70269.5 LOAD: AVG 0.295588 MAX 0.315101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70269.6 LOAD: AVG 0.295588 MAX 0.315101 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70269.6 LOAD: AVG 0.295588 MAX 0.311554 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70269.6 LDB: =============== DONE WITH MIGRATION ================ 70269.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49255000 WRITING COORDINATES TO RESTART FILE AT STEP 49255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49255000 587.027 -17.956 658.288 -17.956 154.895 29.5198 658.288 29.5198 163.286 GPRESSURE: 49255000 504.764 53.6433 502.428 -8.45466 100.793 -69.8822 683.096 290.418 377.758 PRESSAVG: 49255000 -12.715 -4.22437 -41.3781 -4.22437 20.5534 -55.0177 -41.3781 -55.0177 20.7615 GPRESSAVG: 49255000 -12.9184 -5.68262 -41.6074 -2.9358 19.2796 -52.6844 -40.9885 -54.8848 20.502 TIMING: 49255000 CPU: 70269.5, 0.00835898/step Wall: 70269.5, 0.00835899/step, 1.72985 hours remaining, 3852.460938 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: 49255000 1903.4989 10360.1094 6821.9997 86.9106 -67396.3411 -633.0880 0.0000 0.0000 22137.5275 -26719.3831 312.8366 -48856.9106 -26547.9660 312.0450 301.7358 327.7716 311697.2296 9.5333 8.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49255000 PRESSURE: 49255500 178.771 96.3246 -134.599 96.3246 153.702 307.019 -134.599 307.019 210.58 GPRESSURE: 49255500 370.866 -51.2624 -34.4057 -123.136 125.739 353.056 41.3065 66.1303 77.6381 PRESSAVG: 49255500 -48.4126 -48.9413 -48.523 -48.9413 8.26233 40.1429 -48.523 40.1429 4.46308 GPRESSAVG: 49255500 -47.6154 -49.8369 -48.6469 -50.4561 8.92911 40.9338 -47.9301 39.1772 4.45044 TIMING: 49255500 CPU: 70273.7, 0.00835124/step Wall: 70273.7, 0.00835124/step, 1.72708 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49255500 1828.1627 10244.1246 6888.5938 81.3697 -67651.0317 -515.3285 0.0000 0.0000 21871.6381 -27252.4715 309.0792 -49124.1096 -27078.8064 310.2348 181.0174 191.4145 311264.3388 -11.8957 -11.4119 PRESSURE: 49256000 601.665 320.736 -167.515 320.736 923.227 -241.484 -167.515 -241.484 461.567 GPRESSURE: 49256000 549.979 40.6988 -201.669 509.668 858.854 -222.409 -107.629 -400.398 664.077 PRESSAVG: 49256000 0.427419 -53.443 -68.9792 -53.443 -14.5701 17.141 -68.9792 17.141 30.7374 GPRESSAVG: 49256000 1.42555 -53.1729 -70.3513 -52.7401 -15.3617 18.9321 -68.5702 17.8051 32.0878 TIMING: 49256000 CPU: 70277.9, 0.0083779/step Wall: 70277.9, 0.0083779/step, 1.73143 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49256000 1824.6114 10383.8746 6860.1350 82.3915 -67758.6638 -518.4014 0.0000 0.0000 21866.2335 -27259.8193 309.0028 -49126.0528 -27097.2618 309.9524 662.1530 690.9702 310480.6123 5.5316 6.0505 LDB: ============= START OF LOAD BALANCING ============== 70282.6 LDB: ============== END OF LOAD BALANCING =============== 70282.6 LDB: =============== DONE WITH MIGRATION ================ 70282.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70283 LDB: Largest compute 754 load 0.039858 is 13.4% of average load 0.297100 LDB: Average compute 0.010226 is 3.4% of average load 0.297100 LDB: TIME 70283 LOAD: AVG 0.2971 MAX 0.317486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70283 LOAD: AVG 0.2971 MAX 0.317486 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70283 LOAD: AVG 0.2971 MAX 0.313285 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70283 LDB: =============== DONE WITH MIGRATION ================ 70283 Info: useSync: 1 useProxySync: 0 PRESSURE: 49256500 -162.788 -146.867 -68.1271 -146.867 341.816 311.663 -68.1271 311.663 303.377 GPRESSURE: 49256500 -4.59242 -142.616 -69.7778 71.0348 137.938 323.264 123.456 495.794 413.515 PRESSAVG: 49256500 -7.68841 6.09608 -62.6926 6.09608 -33.0155 18.1245 -62.6926 18.1245 -14.4068 GPRESSAVG: 49256500 -5.7655 6.50428 -64.4286 6.94152 -33.1093 17.5559 -61.2508 20.0857 -13.1251 TIMING: 49256500 CPU: 70282.1, 0.00841189/step Wall: 70282.1, 0.00841189/step, 1.73729 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49256500 1873.6409 10196.7578 6876.6191 89.5956 -67858.2328 -459.7813 0.0000 0.0000 21920.2670 -27361.1337 309.7664 -49281.4007 -27190.6355 310.0503 160.8019 182.2869 310592.8691 -18.3702 -17.3333 PRESSURE: 49257000 44.4073 -274.81 120.194 -274.81 309.713 385.312 120.194 385.312 -328.61 GPRESSURE: 49257000 57.2971 -254.48 83.2672 -184.074 277.463 447.457 58.3028 246.787 -226.822 PRESSAVG: 49257000 -12.3134 50.1899 4.60981 50.1899 56.0814 -3.53856 4.60981 -3.53856 -12.9684 GPRESSAVG: 49257000 -14.1158 50.8207 5.57214 50.7034 57.3776 -3.70305 3.53112 -2.83912 -12.0167 TIMING: 49257000 CPU: 70286.3, 0.00842339/step Wall: 70286.3, 0.0084234/step, 1.7385 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49257000 1830.0388 10336.4339 6867.3443 81.3334 -67700.3522 -694.1123 0.0000 0.0000 21886.7938 -27392.5203 309.2933 -49279.3141 -27220.2375 309.7940 8.5033 35.9794 311077.3196 10.2665 10.4150 PRESSURE: 49257500 162.451 71.8339 124.868 71.8339 193.959 -177.328 124.868 -177.328 -312.682 GPRESSURE: 49257500 135.809 69.0931 276.977 -53.9052 267.55 -180.004 87.6291 -149.756 -290.017 PRESSAVG: 49257500 -21.4613 56.2489 15.0239 56.2489 21.8266 -44.4317 15.0239 -44.4317 -7.7997 GPRESSAVG: 49257500 -21.2688 55.6902 15.6845 55.6603 21.2892 -43.5944 14.2822 -44.7483 -7.97268 TIMING: 49257500 CPU: 70290.5, 0.00835043/step Wall: 70290.5, 0.00835043/step, 1.72228 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49257500 1911.3649 10269.3395 6894.3368 94.2323 -67987.3971 -377.1467 0.0000 0.0000 21925.6714 -27269.5989 309.8427 -49195.2703 -27095.1419 309.1329 14.5760 37.7804 312339.3353 -2.4781 -2.6508 LDB: ============= START OF LOAD BALANCING ============== 70296 LDB: ============== END OF LOAD BALANCING =============== 70296 LDB: =============== DONE WITH MIGRATION ================ 70296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70296.4 LDB: Largest compute 754 load 0.040539 is 13.7% of average load 0.296596 LDB: Average compute 0.010199 is 3.4% of average load 0.296596 LDB: TIME 70296.4 LOAD: AVG 0.296596 MAX 0.314873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70296.4 LOAD: AVG 0.296596 MAX 0.314873 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70296.4 LOAD: AVG 0.296596 MAX 0.312577 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70296.4 LDB: =============== DONE WITH MIGRATION ================ 70296.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49258000 -150.574 132.685 -253.943 132.685 -131.123 114.145 -253.943 114.145 254.437 GPRESSURE: 49258000 -220.508 -83.8592 -232.719 387.75 -76.7985 34.7228 -316.669 286.473 305.516 PRESSAVG: 49258000 -72.163 47.3278 12.6257 47.3278 22.5078 -86.9839 12.6257 -86.9839 13.759 GPRESSAVG: 49258000 -72.4854 46.2828 14.1834 48.2228 23.6202 -87.6642 12.0618 -84.0585 11.9443 TIMING: 49258000 CPU: 70294.6, 0.00836475/step Wall: 70294.6, 0.00836475/step, 1.72407 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49258000 1848.6318 10380.8927 6879.9708 76.9742 -67815.6571 -517.8931 0.0000 0.0000 21892.5830 -27254.4976 309.3751 -49147.0807 -27083.2108 310.0643 -9.0866 2.7365 311150.3438 -11.9654 -12.3070 PRESSURE: 49258500 7.0374 457.283 -265.419 457.283 -445.417 118.695 -265.419 118.695 -133.325 GPRESSURE: 49258500 111.428 262.418 -15.7639 248.07 -455.602 57.8362 -385.682 174.684 -159.513 PRESSAVG: 49258500 -22.3103 8.17299 -61.5318 8.17299 13.7104 33.6579 -61.5318 33.6579 29.2056 GPRESSAVG: 49258500 -23.6804 8.61407 -63.2626 8.14036 15.4262 34.8911 -60.1188 35.8211 29.8096 TIMING: 49258500 CPU: 70298.8, 0.0083293/step Wall: 70298.8, 0.0083293/step, 1.71561 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49258500 1858.7690 10433.9460 6917.4423 73.3041 -67773.9414 -655.5231 0.0000 0.0000 21916.4634 -27229.5398 309.7126 -49146.0032 -27060.8981 309.9795 -190.5682 -167.8954 311370.6538 6.8686 7.1851 PRESSURE: 49259000 209.897 314.975 -88.306 314.975 -47.0814 45.7303 -88.306 45.7303 242.1 GPRESSURE: 49259000 304.9 370.594 -176.53 337.156 23.0641 12.3872 -63.6606 -53.6046 132.263 PRESSAVG: 49259000 59.0157 -13.4785 -31.2842 -13.4785 -16.8773 12.8064 -31.2842 12.8064 2.41966 GPRESSAVG: 49259000 58.6151 -10.4072 -31.7634 -13.6857 -17.7206 15.3615 -33.9271 11.8939 1.59485 TIMING: 49259000 CPU: 70303, 0.00831284/step Wall: 70303, 0.00831284/step, 1.71106 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49259000 1918.6557 10303.4274 6849.3366 102.4494 -67837.0147 -559.5881 0.0000 0.0000 21876.2421 -27346.4915 309.1442 -49222.7336 -27177.7236 310.1355 134.9721 153.4087 309615.3178 14.8527 14.1631 PRESSURE: 49259500 12.3124 -149.013 -91.1883 -149.013 -140.032 88.6322 -91.1883 88.6322 282.681 GPRESSURE: 49259500 91.3849 -56.0095 -105.354 -107.074 -161.945 162.005 86.8321 3.30289 201.058 PRESSAVG: 49259500 54.2822 -1.87859 10.8523 -1.87859 -80.3905 20.6897 10.8523 20.6897 -12.0192 GPRESSAVG: 49259500 53.6695 -1.68354 13.1017 -1.13217 -80.6631 19.5257 11.8007 21.8428 -10.5522 TIMING: 49259500 CPU: 70307.2, 0.00839116/step Wall: 70307.2, 0.00839116/step, 1.72601 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49259500 1868.9911 10489.2839 6942.3201 94.5252 -67563.9689 -639.9099 0.0000 0.0000 21870.1867 -26938.5718 309.0587 -48808.7585 -26781.6660 311.6454 51.6535 43.4993 311364.8349 -12.7092 -12.5153 LDB: ============= START OF LOAD BALANCING ============== 70309.4 LDB: ============== END OF LOAD BALANCING =============== 70309.4 LDB: =============== DONE WITH MIGRATION ================ 70309.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70309.7 LDB: Largest compute 754 load 0.039243 is 13.3% of average load 0.296034 LDB: Average compute 0.010209 is 3.4% of average load 0.296034 LDB: TIME 70309.7 LOAD: AVG 0.296034 MAX 0.319852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70309.7 LOAD: AVG 0.296034 MAX 0.319852 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70309.7 LOAD: AVG 0.296034 MAX 0.312234 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70309.7 LDB: =============== DONE WITH MIGRATION ================ 70309.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49260000 WRITING COORDINATES TO RESTART FILE AT STEP 49260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49260000 526.196 190.389 -143.205 190.389 -262.515 175.765 -143.205 175.765 331.934 GPRESSURE: 49260000 499.147 312.182 -17.7115 145.622 -347.98 131.002 -123.035 -15.9592 491.485 PRESSAVG: 49260000 49.9411 21.4187 22.3054 21.4187 1.89795 39.3646 22.3054 39.3646 33.4812 GPRESSAVG: 49260000 48.9785 20.5033 21.5087 20.5085 2.8779 41.2907 23.0262 39.6045 34.2692 TIMING: 49260000 CPU: 70311.3, 0.00834015/step Wall: 70311.3, 0.00834015/step, 1.71436 hours remaining, 3852.460938 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: 49260000 1858.2549 10382.4369 6844.6288 87.5510 -67500.9151 -736.7999 0.0000 0.0000 21834.2323 -27230.6112 308.5506 -49064.8435 -27066.3677 310.4268 198.5381 214.2173 311628.4630 28.4401 28.7085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49260000 PRESSURE: 49260500 709.04 206.731 -132.984 206.731 574.585 -419.215 -132.984 -419.215 159.981 GPRESSURE: 49260500 572.559 -85.9667 101.252 301.757 554.117 -471.782 -69.8172 -533.982 344.728 PRESSAVG: 49260500 -64.7974 -56.8568 -22.5624 -56.8568 47.5722 9.92234 -22.5624 9.92234 -11.577 GPRESSAVG: 49260500 -65.3394 -57.1685 -21.0016 -54.8594 48.4616 8.63819 -22.4018 7.57036 -10.6393 TIMING: 49260500 CPU: 70315.5, 0.00843839/step Wall: 70315.5, 0.00843839/step, 1.73339 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49260500 1819.4516 10358.5147 6915.8870 86.9232 -67725.1328 -524.4972 0.0000 0.0000 21825.5565 -27243.2970 308.4280 -49068.8536 -27078.5913 310.0628 481.2018 490.4680 310065.4305 -9.6007 -9.1724 PRESSURE: 49261000 176.308 -6.68813 -44.4857 -6.68813 -63.1516 -381.786 -44.4857 -381.786 -23.943 GPRESSURE: 49261000 275.522 -130.146 -114.596 -72.891 -93.3073 -508.974 32.816 -359.665 -11.7874 PRESSAVG: 49261000 28.3328 -46.8905 -37.4133 -46.8905 -6.73623 -38.6266 -37.4133 -38.6266 10.0245 GPRESSAVG: 49261000 28.6082 -47.2634 -36.5766 -45.8101 -7.35624 -38.1121 -36.6109 -38.2592 10.1043 TIMING: 49261000 CPU: 70319.7, 0.00839947/step Wall: 70319.7, 0.00839947/step, 1.72422 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49261000 1915.8852 10386.9823 6842.9322 79.4445 -67616.3649 -714.4361 0.0000 0.0000 21921.9339 -27183.6228 309.7899 -49105.5567 -27010.9651 310.0464 29.7378 56.8091 311255.9806 10.5404 10.4521 LDB: ============= START OF LOAD BALANCING ============== 70322.8 LDB: ============== END OF LOAD BALANCING =============== 70322.8 LDB: =============== DONE WITH MIGRATION ================ 70322.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70323.2 LDB: Largest compute 754 load 0.039258 is 13.3% of average load 0.296077 LDB: Average compute 0.010217 is 3.5% of average load 0.296077 LDB: TIME 70323.2 LOAD: AVG 0.296077 MAX 0.319591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70323.2 LOAD: AVG 0.296077 MAX 0.319591 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70323.2 LOAD: AVG 0.296077 MAX 0.311886 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70323.2 LDB: =============== DONE WITH MIGRATION ================ 70323.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49261500 209.19 25.6631 -208.748 25.6631 134.118 138.046 -208.748 138.046 384.735 GPRESSURE: 49261500 194.394 63.162 -247.554 0.477542 200.663 213.262 -100.754 -28.6923 374.214 PRESSAVG: 49261500 -51.0389 -40.9122 3.32879 -40.9122 42.9573 19.328 3.32879 19.328 -40.9556 GPRESSAVG: 49261500 -52.1194 -40.9327 1.7121 -44.0198 43.1045 19.3877 5.76499 19.6351 -41.8501 TIMING: 49261500 CPU: 70323.9, 0.00839341/step Wall: 70323.9, 0.00839341/step, 1.72181 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49261500 1949.5947 10413.1627 6894.7811 81.3348 -67769.8447 -558.2333 0.0000 0.0000 22065.5007 -26923.7040 311.8187 -48989.2046 -26751.6658 310.6280 242.6810 256.4238 310566.9888 -16.3458 -16.9550 PRESSURE: 49262000 342.822 -99.0329 136.817 -99.0329 314.614 268.115 136.817 268.115 246.858 GPRESSURE: 49262000 471.923 -154.874 162.351 -71.8949 252.245 349.806 258.479 574.283 182.143 PRESSAVG: 49262000 -15.1644 -50.3306 -35.2819 -50.3306 -19.8515 23.4214 -35.2819 23.4214 -14.4063 GPRESSAVG: 49262000 -16.0095 -51.4783 -34.6 -49.2104 -21.9777 22.7623 -36.1985 23.429 -12.6005 TIMING: 49262000 CPU: 70328.1, 0.00841795/step Wall: 70328.1, 0.00841795/step, 1.72568 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49262000 1884.7211 10380.7304 6857.8713 93.6591 -67702.1990 -527.3498 0.0000 0.0000 22097.0270 -26915.5400 312.2642 -49012.5670 -26740.4626 311.5885 301.4313 302.1036 311512.9120 -16.4741 -16.8626 PRESSURE: 49262500 618.914 167.961 -126.585 167.961 252.387 -132.331 -126.585 -132.331 -81.2533 GPRESSURE: 49262500 522.894 265.938 -208.21 62.091 340.202 -91.292 -67.6662 29.36 -39.5073 PRESSAVG: 49262500 -30.12 25.5429 15.3406 25.5429 74.2225 -4.92343 15.3406 -4.92343 -6.01642 GPRESSAVG: 49262500 -31.3979 24.6393 15.1149 25.7626 73.2072 -4.47019 14.6507 -4.45666 -7.35526 TIMING: 49262500 CPU: 70332.3, 0.00833352/step Wall: 70332.3, 0.00833352/step, 1.70721 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49262500 1868.6509 10464.3602 6914.9804 73.0414 -67499.6618 -787.3305 0.0000 0.0000 21899.2899 -27066.6695 309.4699 -48965.9594 -26893.7263 311.0110 263.3492 274.5296 310613.4144 12.6954 11.4847 LDB: ============= START OF LOAD BALANCING ============== 70336.2 LDB: ============== END OF LOAD BALANCING =============== 70336.2 LDB: =============== DONE WITH MIGRATION ================ 70336.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70336.6 LDB: Largest compute 134 load 0.037556 is 12.7% of average load 0.296707 LDB: Average compute 0.010211 is 3.4% of average load 0.296707 LDB: TIME 70336.6 LOAD: AVG 0.296707 MAX 0.325479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70336.6 LOAD: AVG 0.296707 MAX 0.325479 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70336.6 LOAD: AVG 0.296707 MAX 0.312225 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70336.6 LDB: =============== DONE WITH MIGRATION ================ 70336.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49263000 381.347 -25.4313 46.278 -25.4313 99.9177 184.742 46.278 184.742 -313.189 GPRESSURE: 49263000 362.445 -44.2804 18.2893 -5.04082 50.1109 13.2197 -0.435805 164.937 -229.502 PRESSAVG: 49263000 -3.84159 -14.1766 25.6077 -14.1766 25.0075 -18.5805 25.6077 -18.5805 -3.46547 GPRESSAVG: 49263000 -6.25154 -14.6207 26.9461 -13.9445 25.5965 -19.9262 24.7978 -21.5767 -4.05271 TIMING: 49263000 CPU: 70336.5, 0.00838622/step Wall: 70336.5, 0.00838622/step, 1.71685 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49263000 1832.1996 10241.4199 6861.9764 83.3608 -67460.5323 -882.1757 0.0000 0.0000 21969.8667 -27353.8847 310.4673 -49323.7514 -27178.0311 309.3353 56.0254 61.0181 310836.0789 5.9001 5.0974 PRESSURE: 49263500 675.802 -308.826 318.768 -308.826 -125.042 372.246 318.768 372.246 89.6303 GPRESSURE: 49263500 832.002 -185.664 135.727 -224.858 -269.136 433.21 204.047 257.916 122.246 PRESSAVG: 49263500 -109.631 -87.0093 -30.8165 -87.0093 177.688 7.8735 -30.8165 7.8735 -1.76861 GPRESSAVG: 49263500 -110.213 -86.3107 -31.3569 -85.9335 178.659 6.41494 -31.8762 9.87016 -2.60878 TIMING: 49263500 CPU: 70340.7, 0.00828079/step Wall: 70340.7, 0.00828078/step, 1.69411 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49263500 1860.8783 10383.7935 6879.6972 84.7090 -67651.8705 -594.1490 0.0000 0.0000 21961.2651 -27075.6764 310.3457 -49036.9415 -26908.3415 310.2826 213.4635 228.3709 310318.2740 22.0959 21.9460 PRESSURE: 49264000 315.826 -22.4302 139.094 -22.4302 398.949 335.787 139.094 335.787 5.56964 GPRESSURE: 49264000 309.657 -174.892 98.4003 275.225 449.785 283.042 158.278 -32.9656 11.7471 PRESSAVG: 49264000 -147.987 -81.5665 56.1102 -81.5665 122.678 14.7566 56.1102 14.7566 16.7084 GPRESSAVG: 49264000 -147.06 -81.127 57.737 -81.1601 122.571 13.2984 54.4835 14.0134 18.1402 TIMING: 49264000 CPU: 70344.8, 0.00831329/step Wall: 70344.8, 0.00831329/step, 1.69961 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49264000 1874.7455 10288.2887 6853.2694 75.9874 -67659.2497 -708.1822 0.0000 0.0000 21976.9532 -27298.1877 310.5674 -49275.1409 -27121.9197 310.2397 240.1147 257.0631 310292.4704 -2.8667 -2.1163 LDB: ============= START OF LOAD BALANCING ============== 70349.6 LDB: ============== END OF LOAD BALANCING =============== 70349.6 LDB: =============== DONE WITH MIGRATION ================ 70349.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70349.9 LDB: Largest compute 754 load 0.039105 is 13.2% of average load 0.296247 LDB: Average compute 0.010202 is 3.4% of average load 0.296247 LDB: TIME 70349.9 LOAD: AVG 0.296247 MAX 0.322192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70349.9 LOAD: AVG 0.296247 MAX 0.322192 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70349.9 LOAD: AVG 0.296247 MAX 0.312378 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70349.9 LDB: =============== DONE WITH MIGRATION ================ 70349.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49264500 -498.751 -281.86 240.824 -281.86 494.569 123.617 240.824 123.617 -746.347 GPRESSURE: 49264500 -427.062 -314.317 213.927 -209.181 407.796 25.6397 143.498 185.277 -619.196 PRESSAVG: 49264500 -100.325 -71.5883 15.0565 -71.5883 146.027 14.9186 15.0565 14.9186 -33.2985 GPRESSAVG: 49264500 -99.3209 -70.0985 14.5921 -70.2091 144.502 15.6682 13.3333 15.603 -32.1377 TIMING: 49264500 CPU: 70349.1, 0.00848962/step Wall: 70349.1, 0.00848962/step, 1.73448 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49264500 1891.1267 10355.2386 6889.3112 87.1208 -67938.8965 -480.1967 0.0000 0.0000 21982.2573 -27214.0385 310.6424 -49196.2958 -27045.2305 309.2484 -250.1763 -212.8208 311082.3112 4.1346 4.3478 WRITING COORDINATES TO DCD FILE AT STEP 49265000 WRITING COORDINATES TO RESTART FILE AT STEP 49265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49265000 -131.917 27.7035 1.72531 27.7035 -185.665 107.593 1.72531 107.593 49.0233 GPRESSURE: 49265000 -82.5783 -25.3393 38.9328 -157.582 -134.522 -34.0188 24.621 -40.9977 -18.2108 PRESSAVG: 49265000 -68.4588 -1.15799 -14.3385 -1.15799 47.0707 17.7415 -14.3385 17.7415 5.23952 GPRESSAVG: 49265000 -69.0726 -1.42337 -16.7916 -1.42421 48.7558 15.7319 -11.963 18.3221 3.17306 TIMING: 49265000 CPU: 70353.2, 0.00835492/step Wall: 70353.2, 0.00835492/step, 1.7058 hours remaining, 3852.460938 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: 49265000 1805.1991 10386.2693 6857.4937 76.8909 -67670.9823 -614.2639 0.0000 0.0000 21867.6037 -27291.7896 309.0222 -49159.3933 -27109.6514 309.2745 -89.5194 -78.4370 311832.6925 -5.3828 -5.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49265000 PRESSURE: 49265500 138.828 207.159 -177.687 207.159 -295.874 8.3006 -177.687 8.3006 540.003 GPRESSURE: 49265500 188.319 -20.428 -122.45 114.9 -257.581 10.9611 -96.5174 -93.5331 508.438 PRESSAVG: 49265500 20.5198 -2.1193 -8.8162 -2.1193 5.8208 35.1257 -8.8162 35.1257 -6.81983 GPRESSAVG: 49265500 20.5946 -2.52449 -7.20566 -2.50824 5.9145 34.6302 -9.44151 36.439 -6.64194 TIMING: 49265500 CPU: 70357.4, 0.0082873/step Wall: 70357.4, 0.0082873/step, 1.69084 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49265500 1870.7476 10254.8777 6833.4905 86.6509 -67542.8870 -600.8730 0.0000 0.0000 22075.4297 -27022.5636 311.9590 -49097.9933 -26849.1034 310.3733 127.6523 146.3919 312924.4536 6.5069 6.6224 LDB: ============= START OF LOAD BALANCING ============== 70362.9 LDB: ============== END OF LOAD BALANCING =============== 70362.9 LDB: =============== DONE WITH MIGRATION ================ 70362.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70363.2 LDB: Largest compute 754 load 0.037730 is 12.8% of average load 0.295546 LDB: Average compute 0.010179 is 3.4% of average load 0.295546 LDB: TIME 70363.2 LOAD: AVG 0.295546 MAX 0.319422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70363.3 LOAD: AVG 0.295546 MAX 0.319422 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70363.3 LOAD: AVG 0.295546 MAX 0.311638 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70363.3 LDB: =============== DONE WITH MIGRATION ================ 70363.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49266000 317.978 238.504 503.724 238.504 335.395 130.118 503.724 130.118 -160.798 GPRESSURE: 49266000 171.443 163.927 455.006 365.953 379.959 108.814 215.622 -141.583 -4.80818 PRESSAVG: 49266000 8.99515 48.4551 37.8903 48.4551 20.3045 40.7493 37.8903 40.7493 -15.2636 GPRESSAVG: 49266000 8.36805 49.6907 36.5529 48.937 20.1776 41.004 36.6887 41.7323 -16.464 TIMING: 49266000 CPU: 70361.5, 0.0083031/step Wall: 70361.5, 0.0083031/step, 1.69291 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49266000 1905.8801 10355.3454 6886.7570 82.4212 -67616.3650 -556.2959 0.0000 0.0000 21882.5208 -27059.7363 309.2330 -48942.2571 -26897.3305 310.3520 164.1920 182.1982 312205.9880 4.6787 4.0272 PRESSURE: 49266500 -55.2731 73.1829 534.46 73.1829 188.421 83.2475 534.46 83.2475 -139.257 GPRESSURE: 49266500 -71.3454 45.5991 422.08 112.154 162.232 156.247 528.209 21.3073 -130.122 PRESSAVG: 49266500 -30.2038 -11.3059 8.34255 -11.3059 29.9488 43.7015 8.34255 43.7015 -14.9021 GPRESSAVG: 49266500 -30.0118 -9.29559 7.93036 -10.0327 29.0715 42.5828 10.6809 42.1212 -14.5992 TIMING: 49266500 CPU: 70365.7, 0.00832777/step Wall: 70365.7, 0.00832777/step, 1.69678 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49266500 1925.7818 10314.0865 6836.6046 81.7138 -67679.4176 -578.6538 0.0000 0.0000 22085.8175 -27014.0671 312.1058 -49099.8846 -26837.9885 311.0753 -2.0364 -13.0785 311726.6437 -5.0524 -5.1798 PRESSURE: 49267000 765.276 455.298 -14.2471 455.298 -444.583 449.273 -14.2471 449.273 -71.0298 GPRESSURE: 49267000 664.91 303.927 -148.643 413.352 -304.761 349.017 28.8676 381.108 -42.3941 PRESSAVG: 49267000 -9.90321 22.851 7.96775 22.851 14.4638 5.15084 7.96775 5.15084 -48.9904 GPRESSAVG: 49267000 -7.654 22.3295 4.83874 22.6317 16.5479 5.47006 5.82308 5.09127 -48.9486 TIMING: 49267000 CPU: 70369.8, 0.00830523/step Wall: 70369.8, 0.00830524/step, 1.69104 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49267000 1844.3260 10337.2853 6870.4117 83.9782 -67671.0574 -598.5070 0.0000 0.0000 21781.5031 -27352.0602 307.8054 -49133.5633 -27182.9955 310.4739 83.2211 105.9181 310702.7660 -14.8099 -13.3516 PRESSURE: 49267500 -360.243 -409.43 -201.443 -409.43 -605.648 196.291 -201.443 196.291 -6.65276 GPRESSURE: 49267500 -205.6 -408.465 -59.9958 -361.063 -771.701 219.417 -9.3481 -12.2422 25.2372 PRESSAVG: 49267500 -7.43891 -7.1878 59.9959 -7.1878 -50.3647 13.3799 59.9959 13.3799 6.04147 GPRESSAVG: 49267500 -6.9061 -8.01909 60.8355 -6.04114 -48.5327 13.0147 60.684 13.0925 5.55388 TIMING: 49267500 CPU: 70374, 0.008301/step Wall: 70374, 0.008301/step, 1.68902 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49267500 1961.6715 10402.8075 6846.4506 81.8428 -67696.1370 -697.1967 0.0000 0.0000 21890.4627 -27210.0986 309.3452 -49100.5613 -27058.2577 309.4191 -324.1813 -317.3547 311345.9135 -17.2540 -16.6283 LDB: ============= START OF LOAD BALANCING ============== 70376.2 LDB: ============== END OF LOAD BALANCING =============== 70376.2 LDB: =============== DONE WITH MIGRATION ================ 70376.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70376.6 LDB: Largest compute 754 load 0.041151 is 13.8% of average load 0.297133 LDB: Average compute 0.010213 is 3.4% of average load 0.297133 LDB: TIME 70376.6 LOAD: AVG 0.297133 MAX 0.318206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70376.6 LOAD: AVG 0.297133 MAX 0.318206 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70376.6 LOAD: AVG 0.297133 MAX 0.31175 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70376.6 LDB: =============== DONE WITH MIGRATION ================ 70376.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49268000 231.458 71.1999 198.408 71.1999 -293.902 -95.1776 198.408 -95.1776 26.0065 GPRESSURE: 49268000 287.213 67.5023 185.619 -56.6139 -186.148 -149.194 231.668 -131.863 -80.3907 PRESSAVG: 49268000 7.07185 -55.318 64.9257 -55.318 -74.647 16.023 64.9257 16.023 20.5615 GPRESSAVG: 49268000 6.76153 -53.6775 66.2945 -55.4862 -73.1292 16.604 64.4169 16.2061 19.3176 TIMING: 49268000 CPU: 70378.1, 0.00829725/step Wall: 70378.1, 0.00829725/step, 1.68711 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49268000 1871.5145 10260.2550 6875.4078 91.9594 -67832.8005 -684.6733 0.0000 0.0000 21945.5550 -27472.7820 310.1237 -49418.3370 -27293.7077 309.2361 -12.1457 6.8913 311049.4350 -15.6712 -15.6833 PRESSURE: 49268500 105.046 257.921 212.623 257.921 -369.719 -462.456 212.623 -462.456 -76.9536 GPRESSURE: 49268500 128.176 193.647 250.222 125.738 -429.272 -249.631 -16.7472 -344.13 -74.3426 PRESSAVG: 49268500 49.4689 8.28064 22.005 8.28064 47.2233 22.5542 22.005 22.5542 10.6723 GPRESSAVG: 49268500 49.9955 9.12158 19.8624 8.62588 47.2491 22.7523 22.9178 21.3988 11.5009 TIMING: 49268500 CPU: 70382.3, 0.00829861/step Wall: 70382.3, 0.00829861/step, 1.68623 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49268500 1889.8871 10353.1068 6907.1382 77.3135 -67525.2512 -763.7477 0.0000 0.0000 21989.7411 -27071.8122 310.7481 -49061.5533 -26892.6739 310.1502 -113.8757 -125.1462 311468.8894 35.7882 36.2485 PRESSURE: 49269000 -59.3487 -17.8113 14.3381 -17.8113 141.24 348.761 14.3381 348.761 318.267 GPRESSURE: 49269000 62.129 110.158 120.201 -44.6384 246.781 288.994 102.657 184.597 143.261 PRESSAVG: 49269000 69.0553 -19.7588 36.4211 -19.7588 -17.9277 7.99186 36.4211 7.99186 -7.97564 GPRESSAVG: 49269000 70.5454 -21.6909 35.7155 -21.3192 -18.0125 6.55468 36.6327 8.71387 -6.9847 TIMING: 49269000 CPU: 70386.4, 0.00831064/step Wall: 70386.4, 0.00831064/step, 1.68752 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49269000 1841.0255 10394.6865 6905.8150 74.9352 -67801.2412 -569.6180 0.0000 0.0000 21864.1344 -27290.2627 308.9731 -49154.3971 -27112.8386 310.9813 133.3860 150.7237 311694.6024 14.3840 15.1827 LDB: ============= START OF LOAD BALANCING ============== 70389.5 LDB: ============== END OF LOAD BALANCING =============== 70389.5 LDB: =============== DONE WITH MIGRATION ================ 70389.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70389.8 LDB: Largest compute 2936 load 0.037341 is 12.6% of average load 0.297045 LDB: Average compute 0.010195 is 3.4% of average load 0.297045 LDB: TIME 70389.8 LOAD: AVG 0.297045 MAX 0.320785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70389.8 LOAD: AVG 0.297045 MAX 0.320785 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70389.8 LOAD: AVG 0.297045 MAX 0.313266 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70389.8 LDB: =============== DONE WITH MIGRATION ================ 70389.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49269500 194.275 92.1952 -121.295 92.1952 494.876 59.3803 -121.295 59.3803 -13.3204 GPRESSURE: 49269500 63.8851 47.7555 -124.633 257.244 605.913 -122.53 -151.118 54.307 -27.639 PRESSAVG: 49269500 -49.3788 -35.1932 50.8161 -35.1932 22.9744 8.97104 50.8161 8.97104 -17.2936 GPRESSAVG: 49269500 -50.5605 -38.3703 49.9045 -34.0736 20.9436 9.05627 49.2702 10.5271 -14.8651 TIMING: 49269500 CPU: 70390.6, 0.00830657/step Wall: 70390.6, 0.00830657/step, 1.68554 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49269500 1902.2839 10347.5233 6901.0272 81.7027 -67413.7089 -790.7996 0.0000 0.0000 21948.0110 -27023.9603 310.1584 -48971.9713 -26859.8360 311.0397 225.2768 214.0529 310903.5223 -14.5660 -14.8273 PRESSURE: 49270000 54.9885 170.083 -1.041 170.083 11.3253 348.704 -1.041 348.704 422.256 GPRESSURE: 49270000 222.042 122.787 -142.576 150.068 -99.6095 304.793 242.299 349.788 447.887 PRESSAVG: 49270000 -0.449342 -5.70022 5.80469 -5.70022 42.3219 51.3199 5.80469 51.3199 11.551 GPRESSAVG: 49270000 0.305943 -7.65888 5.77007 -4.91065 41.5819 52.0679 8.10731 49.6401 10.7069 TIMING: 49270000 CPU: 70394.8, 0.0083563/step Wall: 70394.8, 0.0083563/step, 1.69447 hours remaining, 3852.460938 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: 49270000 1889.0102 10375.1684 6888.4158 82.5814 -67590.4099 -637.3599 0.0000 0.0000 21975.1525 -27017.4415 310.5420 -48992.5939 -26842.0735 311.2357 162.8567 190.1064 312050.9112 17.8079 17.5316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49270000 WRITING COORDINATES TO DCD FILE AT STEP 49270000 WRITING COORDINATES TO RESTART FILE AT STEP 49270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49270500 -419.48 260.982 -28.1081 260.982 -52.7582 124.162 -28.1081 124.162 53.6274 GPRESSURE: 49270500 -298.342 102.847 -140.952 133.887 -132.841 162.204 -29.0241 4.8888 79.1901 PRESSAVG: 49270500 25.1255 -5.65808 3.09732 -5.65808 -41.639 75.479 3.09732 75.479 -0.206776 GPRESSAVG: 49270500 24.6962 -4.76357 3.38228 -5.18167 -42.5952 79.8045 4.75558 74.5509 0.873396 TIMING: 49270500 CPU: 70399, 0.00843083/step Wall: 70399, 0.00843083/step, 1.70841 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49270500 1826.1693 10463.4627 6836.9777 73.9532 -67681.7254 -805.2032 0.0000 0.0000 22251.7382 -27034.6275 314.4505 -49286.3657 -26862.7959 312.3137 -139.5368 -117.3310 310878.5888 -5.5735 -5.6752 LDB: ============= START OF LOAD BALANCING ============== 70402.9 LDB: ============== END OF LOAD BALANCING =============== 70402.9 LDB: =============== DONE WITH MIGRATION ================ 70402.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70403.2 LDB: Largest compute 952 load 0.038843 is 13.1% of average load 0.295899 LDB: Average compute 0.010186 is 3.4% of average load 0.295899 LDB: TIME 70403.2 LOAD: AVG 0.295899 MAX 0.322052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70403.2 LOAD: AVG 0.295899 MAX 0.322052 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70403.2 LOAD: AVG 0.295899 MAX 0.311817 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70403.2 LDB: =============== DONE WITH MIGRATION ================ 70403.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49271000 -207.329 -117.18 -154.628 -117.18 573.527 382.995 -154.628 382.995 -838.034 GPRESSURE: 49271000 -151.308 -357.076 -124.33 -61.0923 375.046 282.06 -164.459 389.172 -681.613 PRESSAVG: 49271000 -28.0685 -24.077 6.39802 -24.077 15.2567 64.9422 6.39802 64.9422 -3.58255 GPRESSAVG: 49271000 -28.7675 -23.9831 7.62937 -23.8103 15.0378 65.4378 6.77548 66.2399 -5.37839 TIMING: 49271000 CPU: 70403.1, 0.00831133/step Wall: 70403.1, 0.00831133/step, 1.68305 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49271000 1858.8874 10341.3101 6867.0078 84.4767 -67800.1977 -546.6028 0.0000 0.0000 21984.2272 -27210.8914 310.6702 -49195.1186 -27051.7845 310.4509 -157.2788 -152.6253 311295.8237 -5.4648 -6.3694 PRESSURE: 49271500 -483.182 33.4918 -66.5963 33.4918 -802.634 128.354 -66.5963 128.354 -106.895 GPRESSURE: 49271500 -537.231 -28.5 -10.2646 5.76441 -663.271 20.7884 71.1368 364.774 -105.676 PRESSAVG: 49271500 -2.56752 4.37902 -36.4496 4.37902 53.1171 29.0046 -36.4496 29.0046 29.7185 GPRESSAVG: 49271500 -0.997988 6.40588 -37.843 1.57668 52.4214 28.6323 -35.8507 29.2015 30.4092 TIMING: 49271500 CPU: 70407.3, 0.00829398/step Wall: 70407.3, 0.00829398/step, 1.67838 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49271500 1924.6686 10314.9007 6904.3968 78.9082 -67506.8647 -804.1429 0.0000 0.0000 22006.9730 -27081.1603 310.9916 -49088.1333 -26904.4799 310.9767 -464.2371 -435.3927 311942.4853 26.7560 27.2775 PRESSURE: 49272000 173.281 232.283 -425.983 232.283 -284.427 -12.4004 -425.983 -12.4004 -185.403 GPRESSURE: 49272000 230.985 168.151 -449.398 162.935 -303.585 48.9917 -274.96 78.981 -132.051 PRESSAVG: 49272000 3.07529 -17.8774 13.3094 -17.8774 21.2596 -86.6859 13.3094 -86.6859 -24.9135 GPRESSAVG: 49272000 2.01245 -19.1631 11.5541 -16.0482 20.7076 -84.5896 14.1106 -87.4123 -24.3212 TIMING: 49272000 CPU: 70411.4, 0.00830246/step Wall: 70411.4, 0.00830246/step, 1.67894 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49272000 1917.0892 10486.7336 6900.1187 81.9036 -67809.4693 -631.1221 0.0000 0.0000 22095.4881 -26959.2582 312.2425 -49054.7462 -26782.9571 312.0372 -98.8499 -68.2169 310846.3017 -0.1929 -0.5337 LDB: ============= START OF LOAD BALANCING ============== 70416.2 LDB: ============== END OF LOAD BALANCING =============== 70416.2 LDB: =============== DONE WITH MIGRATION ================ 70416.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70416.5 LDB: Largest compute 3029 load 0.040160 is 13.6% of average load 0.295776 LDB: Average compute 0.010185 is 3.4% of average load 0.295776 LDB: TIME 70416.5 LOAD: AVG 0.295776 MAX 0.319844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70416.5 LOAD: AVG 0.295776 MAX 0.319844 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70416.5 LOAD: AVG 0.295776 MAX 0.311731 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70416.5 LDB: =============== DONE WITH MIGRATION ================ 70416.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49272500 -317.5 166.943 -611.139 166.943 -255.818 -64.749 -611.139 -64.749 253.253 GPRESSURE: 49272500 -71.164 109.56 -687.101 87.2276 -224.883 -201.713 -617.036 -110.595 74.4211 PRESSAVG: 49272500 11.8386 -7.02276 -46.2505 -7.02276 10.0856 -69.9834 -46.2505 -69.9834 29.5944 GPRESSAVG: 49272500 11.1422 -5.35175 -47.3758 -5.33547 9.85535 -71.1683 -45.7056 -68.1921 29.5735 TIMING: 49272500 CPU: 70415.6, 0.00836963/step Wall: 70415.6, 0.00836963/step, 1.69136 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49272500 1870.6635 10305.7859 6840.9719 83.9812 -67897.6514 -561.0815 0.0000 0.0000 22070.7418 -27286.5887 311.8928 -49357.3305 -27115.0540 310.9136 -106.6883 -73.8752 310620.4400 17.1729 16.8570 PRESSURE: 49273000 175.393 253.327 -197.652 253.327 -166.755 -85.0674 -197.652 -85.0674 -372.315 GPRESSURE: 49273000 97.1645 200.336 -154.644 412.541 -12.2759 -34.5586 8.41771 107.466 -416.034 PRESSAVG: 49273000 -42.3444 -9.54762 -36.0785 -9.54762 51.8152 -14.4364 -36.0785 -14.4364 12.5635 GPRESSAVG: 49273000 -44.4262 -8.58204 -35.873 -10.0978 52.1756 -12.6601 -35.1234 -11.638 13.1874 TIMING: 49273000 CPU: 70419.8, 0.00832295/step Wall: 70419.8, 0.00832295/step, 1.68077 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49273000 1860.6970 10425.4350 6838.5299 78.8331 -67953.8940 -573.7776 0.0000 0.0000 21853.2569 -27470.9197 308.8194 -49324.1766 -27304.7941 310.3416 -121.2253 -110.3819 311483.2592 7.3448 6.9790 PRESSURE: 49273500 -57.8902 68.1289 -475.71 68.1289 -403.429 62.6707 -475.71 62.6707 -240.306 GPRESSURE: 49273500 8.3862 86.312 -440.597 72.3288 -486.344 -15.7634 -561.51 96.9787 -143.677 PRESSAVG: 49273500 14.1931 -38.5053 -40.5403 -38.5053 -83.5153 14.9879 -40.5403 14.9879 5.20007 GPRESSAVG: 49273500 14.3865 -38.9387 -41.1579 -38.9058 -84.6002 15.8668 -41.8053 14.922 5.12586 TIMING: 49273500 CPU: 70424, 0.0083385/step Wall: 70424, 0.0083385/step, 1.68275 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49273500 1964.0570 10437.4985 6849.2986 87.9170 -67965.3909 -593.0478 0.0000 0.0000 22009.7028 -27209.9648 311.0302 -49219.6676 -27052.7177 310.6482 -233.8752 -207.2118 311100.6858 -21.3740 -21.6960 LDB: ============= START OF LOAD BALANCING ============== 70429.5 LDB: ============== END OF LOAD BALANCING =============== 70429.5 LDB: =============== DONE WITH MIGRATION ================ 70429.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70429.9 LDB: Largest compute 130 load 0.038520 is 13.0% of average load 0.296531 LDB: Average compute 0.010217 is 3.4% of average load 0.296531 LDB: TIME 70429.9 LOAD: AVG 0.296531 MAX 0.32437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70429.9 LOAD: AVG 0.296531 MAX 0.32437 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70429.9 LOAD: AVG 0.296531 MAX 0.312699 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70429.9 LDB: =============== DONE WITH MIGRATION ================ 70429.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49274000 -205.019 -238.7 222.047 -238.7 -457.063 195.028 222.047 195.028 -182.085 GPRESSURE: 49274000 -251.81 -210.457 157.277 -487.412 -322.848 166.015 164.72 152.503 -144.267 PRESSAVG: 49274000 34.5322 -3.70293 -31.313 -3.70293 -54.225 -39.3427 -31.313 -39.3427 -2.2475 GPRESSAVG: 49274000 35.2192 -1.54408 -32.0152 -5.11277 -54.7677 -39.1575 -32.1522 -38.9388 -2.9749 TIMING: 49274000 CPU: 70428.1, 0.00835749/step Wall: 70428.1, 0.00835749/step, 1.68543 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49274000 1928.1739 10359.0202 6852.6952 89.5077 -67731.5834 -673.2559 0.0000 0.0000 21904.7854 -27270.6571 309.5476 -49175.4424 -27097.1530 310.4770 -281.3892 -239.6417 310772.7067 -7.3134 -7.5078 PRESSURE: 49274500 36.6284 -181.102 -310.663 -181.102 689.361 -8.39431 -310.663 -8.39431 431.358 GPRESSURE: 49274500 132.294 -334.825 -208.636 -72.1972 632.758 -55.3976 -263.423 169.129 487.64 PRESSAVG: 49274500 -31.7484 -34.1665 66.1632 -34.1665 13.1878 -5.87656 66.1632 -5.87656 3.41446 GPRESSAVG: 49274500 -32.9556 -34.9224 67.7008 -35.6509 12.8074 -6.01269 66.7299 -6.64532 3.7725 TIMING: 49274500 CPU: 70432.3, 0.00829277/step Wall: 70432.3, 0.00829277/step, 1.67122 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49274500 1885.1050 10373.0878 6867.2375 80.0437 -67929.1226 -534.0969 0.0000 0.0000 22009.7917 -27247.9537 311.0315 -49257.7454 -27072.7082 309.9683 385.7827 417.5640 310379.4613 -5.0487 -5.4586 WRITING COORDINATES TO DCD FILE AT STEP 49275000 WRITING COORDINATES TO RESTART FILE AT STEP 49275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49275000 75.6752 -195.747 -134.538 -195.747 91.2721 448.795 -134.538 448.795 675.379 GPRESSURE: 49275000 97.109 -353.819 -135.566 -35.2688 10.4951 497.465 61.1155 219.368 697.25 PRESSAVG: 49275000 -70.5378 -13.7165 29.4242 -13.7165 65.2052 -0.885828 29.4242 -0.885828 -33.4437 GPRESSAVG: 49275000 -70.9629 -12.3299 27.1485 -12.2129 63.4231 -0.0780844 29.7245 -1.30615 -33.5647 TIMING: 49275000 CPU: 70436.4, 0.00830125/step Wall: 70436.4, 0.00830125/step, 1.67178 hours remaining, 3852.460938 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: 49275000 1874.5040 10340.7839 6853.0193 77.0781 -68103.8978 -429.9406 0.0000 0.0000 21857.3281 -27531.1249 308.8769 -49388.4530 -27351.4897 310.5373 280.7753 268.2847 311070.3881 -12.9254 -13.7015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49275000 PRESSURE: 49275500 -600.505 464.08 152.789 464.08 -333.269 234.873 152.789 234.873 -222.029 GPRESSURE: 49275500 -466.371 475.116 106.202 319.169 -351.515 267.532 154.564 233.231 -284.636 PRESSAVG: 49275500 35.9662 -12.5163 5.17727 -12.5163 -24.6036 88.0151 5.17727 88.0151 -1.42112 GPRESSAVG: 49275500 32.5588 -9.48184 5.95498 -13.2448 -25.2558 88.7753 4.79117 89.278 1.12845 TIMING: 49275500 CPU: 70440.6, 0.00837744/step Wall: 70440.6, 0.00837744/step, 1.68596 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49275500 1891.5777 10278.0621 6836.5016 79.3568 -67397.3131 -944.2489 0.0000 0.0000 21973.0119 -27283.0520 310.5117 -49256.0639 -27107.2468 309.4641 -385.2675 -367.5074 311747.0779 3.3138 2.8105 LDB: ============= START OF LOAD BALANCING ============== 70442.9 LDB: ============== END OF LOAD BALANCING =============== 70442.9 LDB: =============== DONE WITH MIGRATION ================ 70442.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70443.2 LDB: Largest compute 127 load 0.038899 is 13.1% of average load 0.296679 LDB: Average compute 0.010204 is 3.4% of average load 0.296679 LDB: TIME 70443.2 LOAD: AVG 0.296679 MAX 0.320971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70443.2 LOAD: AVG 0.296679 MAX 0.320971 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70443.2 LOAD: AVG 0.296679 MAX 0.312741 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70443.2 LDB: =============== DONE WITH MIGRATION ================ 70443.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49276000 365.438 133.106 -229.023 133.106 101.879 -145.793 -229.023 -145.793 22.7622 GPRESSURE: 49276000 379.695 28.7763 -84.4745 232.651 252.123 -46.5831 -208.081 22.7973 -46.8987 PRESSAVG: 49276000 -7.26265 -4.46333 34.8724 -4.46333 3.91167 4.92422 34.8724 4.92422 -24.7631 GPRESSAVG: 49276000 -7.64336 -9.11357 33.0471 -2.82073 3.39927 4.28846 35.4373 3.92296 -25.0224 TIMING: 49276000 CPU: 70444.8, 0.00834113/step Wall: 70444.8, 0.00834113/step, 1.67749 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49276000 1900.8394 10386.8770 6778.2253 86.8699 -68013.2661 -482.0507 0.0000 0.0000 22035.0643 -27307.4409 311.3886 -49342.5052 -27139.4707 310.6583 163.3597 194.9731 311609.8452 -9.3714 -9.7555 PRESSURE: 49276500 82.9279 368.002 17.2013 368.002 -738.001 375.282 17.2013 375.282 -236.485 GPRESSURE: 49276500 16.4698 439.317 -80.4534 424.444 -583.814 300.934 -36.5021 149.037 -203.172 PRESSAVG: 49276500 -16.8132 29.5199 -28.8765 29.5199 -34.5128 -16.5909 -28.8765 -16.5909 -5.04891 GPRESSAVG: 49276500 -18.4848 28.3153 -28.4208 26.8313 -33.5201 -14.9796 -29.1999 -18.1823 -5.40655 TIMING: 49276500 CPU: 70449, 0.00835919/step Wall: 70449, 0.00835919/step, 1.67997 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49276500 1888.4779 10333.2467 6808.0541 75.7830 -67526.9023 -780.6895 0.0000 0.0000 21866.8568 -27335.1732 309.0116 -49202.0300 -27166.9145 310.0471 -297.1858 -256.8387 312153.0642 -18.7916 -19.1372 PRESSURE: 49277000 -388.828 325.891 -263.622 325.891 -290.649 72.987 -263.622 72.987 -356.039 GPRESSURE: 49277000 -502.071 343.413 -109.426 389.664 -168.77 126.653 -177.408 -91.18 -300.96 PRESSAVG: 49277000 24.9238 30.1465 2.34288 30.1465 7.32609 -20.2112 2.34288 -20.2112 -16.445 GPRESSAVG: 49277000 25.1708 27.8468 2.35236 26.7049 7.62464 -21.6916 5.40925 -20.5983 -17.1858 TIMING: 49277000 CPU: 70453.1, 0.00832939/step Wall: 70453.1, 0.00832938/step, 1.67282 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49277000 1911.2973 10296.1920 6858.9191 97.1829 -67715.1004 -700.7126 0.0000 0.0000 21910.0470 -27342.1747 309.6219 -49252.2217 -27164.8074 309.9701 -345.1721 -323.9339 311209.3968 5.2683 5.2032 LDB: ============= START OF LOAD BALANCING ============== 70456.2 LDB: ============== END OF LOAD BALANCING =============== 70456.2 LDB: =============== DONE WITH MIGRATION ================ 70456.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70456.5 LDB: Largest compute 754 load 0.042063 is 14.1% of average load 0.297497 LDB: Average compute 0.010227 is 3.4% of average load 0.297497 LDB: TIME 70456.5 LOAD: AVG 0.297497 MAX 0.319497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70456.6 LOAD: AVG 0.297497 MAX 0.319497 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70456.6 LOAD: AVG 0.297497 MAX 0.313614 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70456.6 LDB: =============== DONE WITH MIGRATION ================ 70456.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49277500 -329.269 -146.973 123.59 -146.973 32.8119 -133.354 123.59 -133.354 -596.286 GPRESSURE: 49277500 -246.479 -330.129 120.086 -170.674 142.91 -51.9365 -13.4889 -188.227 -723.317 PRESSAVG: 49277500 -10.8269 4.60767 7.34139 4.60767 33.5519 -34.2808 7.34139 -34.2808 -10.7638 GPRESSAVG: 49277500 -9.11385 5.8645 8.1603 5.43857 35.0536 -35.3703 6.12211 -33.4473 -10.8075 TIMING: 49277500 CPU: 70457.3, 0.00839562/step Wall: 70457.3, 0.00839562/step, 1.68496 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49277500 1891.2384 10415.5846 6808.7401 82.4729 -67896.8904 -595.3434 0.0000 0.0000 21886.5849 -27407.6131 309.2904 -49294.1979 -27242.3670 308.9775 -297.5810 -275.6289 310045.5541 3.9871 5.0441 PRESSURE: 49278000 510.574 27.4044 -0.653127 27.4044 520.782 -320.8 -0.653127 -320.8 477.385 GPRESSURE: 49278000 574.914 27.3066 98.6975 -31.421 538.491 -342.254 -124.918 -149.156 465.014 PRESSAVG: 49278000 -45.8359 -39.1465 -4.08129 -39.1465 28.1921 -8.42125 -4.08129 -8.42125 -11.3491 GPRESSAVG: 49278000 -46.7111 -39.2665 -4.98261 -39.5278 29.3928 -9.70146 -2.88283 -8.95484 -11.8884 TIMING: 49278000 CPU: 70461.5, 0.00832521/step Wall: 70461.5, 0.00832521/step, 1.66967 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49278000 1875.1631 10440.9632 6837.7087 88.2804 -67776.2636 -666.4429 0.0000 0.0000 22053.3301 -27147.2611 311.6467 -49200.5912 -26978.5024 309.7680 502.9137 526.1395 310629.6997 -9.6643 -9.7356 PRESSURE: 49278500 176.425 56.4227 -119.207 56.4227 789.82 -329.727 -119.207 -329.727 152.245 GPRESSURE: 49278500 368.229 105.973 -43.0073 13.5538 542.393 -489.076 105.568 -152.227 281.871 PRESSAVG: 49278500 64.5422 29.8531 -10.2812 29.8531 -56.8812 -48.6251 -10.2812 -48.6251 4.60548 GPRESSAVG: 49278500 65.9169 29.7179 -9.25576 29.429 -59.2751 -48.9991 -8.8165 -50.3054 5.56414 TIMING: 49278500 CPU: 70465.6, 0.00829504/step Wall: 70465.6, 0.00829504/step, 1.66247 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49278500 1829.7560 10423.8663 6874.9586 67.6030 -67654.7489 -708.1039 0.0000 0.0000 22024.4592 -27142.2097 311.2388 -49166.6690 -26979.8822 310.0166 372.8301 397.4977 309438.2553 4.0888 4.0686 LDB: ============= START OF LOAD BALANCING ============== 70469.5 LDB: ============== END OF LOAD BALANCING =============== 70469.5 LDB: =============== DONE WITH MIGRATION ================ 70469.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70469.9 LDB: Largest compute 2936 load 0.042170 is 14.2% of average load 0.296152 LDB: Average compute 0.010184 is 3.4% of average load 0.296152 LDB: TIME 70469.9 LOAD: AVG 0.296152 MAX 0.318101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70469.9 LOAD: AVG 0.296152 MAX 0.318101 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70469.9 LOAD: AVG 0.296152 MAX 0.312087 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70469.9 LDB: =============== DONE WITH MIGRATION ================ 70469.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49279000 -137.64 -213.165 -136.699 -213.165 50.6954 173.698 -136.699 173.698 -107.726 GPRESSURE: 49279000 -163.595 -203.126 -119.152 -132.53 66.1575 85.5252 -41.8977 175.656 -36.139 PRESSAVG: 49279000 57.6001 -28.9964 11.8308 -28.9964 4.71981 -50.913 11.8308 -50.913 -13.0256 GPRESSAVG: 49279000 55.8956 -29.6174 12.7015 -31.2215 3.72849 -51.0602 11.1798 -49.5691 -12.2373 TIMING: 49279000 CPU: 70469.8, 0.0083659/step Wall: 70469.8, 0.0083659/step, 1.6755 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49279000 1877.4760 10339.2287 6919.1496 86.3024 -67707.5554 -615.1340 0.0000 0.0000 21866.1904 -27234.3421 309.0022 -49100.5325 -27061.5428 311.0078 -64.8904 -44.5254 311160.9438 16.4314 15.7956 PRESSURE: 49279500 120.409 78.3753 -14.9753 78.3753 -137.091 -40.9627 -14.9753 -40.9627 561.898 GPRESSURE: 49279500 84.7147 200.749 7.02029 228.426 79.2519 -75.487 99.3103 37.056 502.485 PRESSAVG: 49279500 15.9699 -51.9167 60.8802 -51.9167 7.26038 -8.22953 60.8802 -8.22953 -41.7952 GPRESSAVG: 49279500 17.1898 -50.5611 60.4607 -53.3572 8.34937 -9.15598 61.321 -9.9893 -42.8979 TIMING: 49279500 CPU: 70474, 0.0083232/step Wall: 70474, 0.0083232/step, 1.6658 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49279500 1889.2508 10269.3541 6882.3110 73.1829 -67855.7554 -580.4670 0.0000 0.0000 21834.4846 -27487.6391 308.5541 -49322.1237 -27316.3053 309.5538 181.7388 222.1504 309737.3239 -6.1883 -5.7862 WRITING COORDINATES TO DCD FILE AT STEP 49280000 WRITING COORDINATES TO RESTART FILE AT STEP 49280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49280000 138.529 101.427 15.0934 101.427 421.308 105.497 15.0934 105.497 -616.599 GPRESSURE: 49280000 324.494 257.253 -84.5011 171.428 390.663 19.7859 -151.116 199.633 -693.506 PRESSAVG: 49280000 10.0488 -30.2166 17.8686 -30.2166 3.40096 40.5778 17.8686 40.5778 27.6665 GPRESSAVG: 49280000 11.8427 -30.8241 17.0396 -27.8081 1.55429 40.9972 19.0311 42.6602 27.333 TIMING: 49280000 CPU: 70478.2, 0.00839761/step Wall: 70478.2, 0.00839761/step, 1.67952 hours remaining, 3852.460938 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: 49280000 1871.9140 10323.9680 6800.0068 82.4040 -67645.8821 -873.0460 0.0000 0.0000 21974.0459 -27466.5894 310.5263 -49440.6353 -27295.9066 308.8339 -18.9207 7.2168 310440.4897 13.7054 13.5766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49280000 LDB: ============= START OF LOAD BALANCING ============== 70482.9 LDB: ============== END OF LOAD BALANCING =============== 70482.9 LDB: =============== DONE WITH MIGRATION ================ 70482.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70483.3 LDB: Largest compute 952 load 0.037797 is 12.7% of average load 0.297008 LDB: Average compute 0.010240 is 3.4% of average load 0.297008 LDB: TIME 70483.3 LOAD: AVG 0.297008 MAX 0.321591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70483.3 LOAD: AVG 0.297008 MAX 0.321591 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70483.3 LOAD: AVG 0.297008 MAX 0.313279 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70483.3 LDB: =============== DONE WITH MIGRATION ================ 70483.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49280500 -395.512 -373.306 181.359 -373.306 -131.522 271.802 181.359 271.802 445.135 GPRESSURE: 49280500 -240.576 -323.034 167.784 -235.201 -143.442 123.755 185.348 280.271 323.09 PRESSAVG: 49280500 50.2554 -65.4996 41.7707 -65.4996 -41.1732 -8.7027 41.7707 -8.7027 15.2016 GPRESSAVG: 49280500 49.8805 -67.7875 41.9368 -65.7132 -40.7994 -8.54106 42.276 -8.65391 15.7014 TIMING: 49280500 CPU: 70482.4, 0.00841411/step Wall: 70482.4, 0.00841411/step, 1.68165 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49280500 1868.0398 10311.4337 6829.5968 84.6372 -67926.3620 -569.3414 0.0000 0.0000 21931.4956 -27470.5002 309.9250 -49401.9959 -27301.5258 309.4081 -27.2998 -20.3094 309251.3886 8.0946 8.2608 PRESSURE: 49281000 -317.882 33.1041 213.744 33.1041 -168.074 -278.155 213.744 -278.155 -194.782 GPRESSURE: 49281000 -448.577 -80.9856 138.402 -63.0843 -24.2714 -272.348 271.699 -380.641 -220.157 PRESSAVG: 49281000 23.6107 -66.7025 -32.5936 -66.7025 -37.9872 -5.3275 -32.5936 -5.3275 6.05059 GPRESSAVG: 49281000 22.937 -67.0161 -30.5384 -64.9155 -36.3507 -3.94768 -32.4484 -3.26953 4.97766 TIMING: 49281000 CPU: 70486.6, 0.00833991/step Wall: 70486.6, 0.00833991/step, 1.66567 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49281000 1920.5410 10235.5808 6777.2342 73.5804 -67574.6466 -801.9652 0.0000 0.0000 21802.7328 -27566.9425 308.1054 -49369.6753 -27390.9223 309.6648 -226.9127 -231.0018 310281.8752 -2.7753 -2.8120 PRESSURE: 49281500 -272.742 -42.4274 128.753 -42.4274 -76.5105 181.15 128.753 181.15 -167.074 GPRESSURE: 49281500 -250.077 -131.414 185.899 -23.0068 -46.6721 294.524 281.125 102.079 -159.827 PRESSAVG: 49281500 -15.192 -41.2701 8.56124 -41.2701 -4.02893 -65.2474 8.56124 -65.2474 9.37173 GPRESSAVG: 49281500 -15.2392 -41.4131 11.6947 -44.4236 -4.45745 -66.2667 6.86141 -65.4774 11.4967 TIMING: 49281500 CPU: 70490.7, 0.00832616/step Wall: 70490.7, 0.00832616/step, 1.66176 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49281500 1869.9579 10338.2495 6798.5503 78.9639 -67648.8778 -821.2394 0.0000 0.0000 21788.3134 -27596.0822 307.9017 -49384.3956 -27424.4048 308.2916 -172.1089 -152.1920 309650.2281 -3.2831 -2.7333 LDB: ============= START OF LOAD BALANCING ============== 70496.3 LDB: ============== END OF LOAD BALANCING =============== 70496.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70496.3 LDB: ============= START OF LOAD BALANCING ============== 70496.6 LDB: Largest compute 754 load 0.042293 is 14.2% of average load 0.296850 LDB: Average compute 0.010195 is 3.4% of average load 0.296850 LDB: TIME 70496.6 LOAD: AVG 0.29685 MAX 0.324159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70496.6 LOAD: AVG 0.29685 MAX 0.324159 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70496.6 LOAD: AVG 0.29685 MAX 0.312257 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70496.6 LDB: =============== DONE WITH MIGRATION ================ 70496.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49282000 -241.321 93.8011 98.4186 93.8011 -177.236 369.16 98.4186 369.16 -588.806 GPRESSURE: 49282000 -259.315 252.757 80.7423 -164.822 -230.452 209.787 67.2986 257.652 -436.913 PRESSAVG: 49282000 -5.96265 -31.7981 24.7341 -31.7981 -9.33148 -3.06315 24.7341 -3.06315 -3.16311 GPRESSAVG: 49282000 -4.53904 -32.9788 24.0468 -31.4504 -8.97709 -3.3234 25.8184 -5.28059 -3.78678 TIMING: 49282000 CPU: 70494.9, 0.0083847/step Wall: 70494.9, 0.0083847/step, 1.67228 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49282000 1887.5182 10272.9875 6831.9629 85.2566 -67683.9098 -639.7015 0.0000 0.0000 21996.5793 -27249.3068 310.8448 -49245.8861 -27077.0821 308.6099 -335.7876 -308.8932 311683.9872 -6.1524 -5.7676 PRESSURE: 49282500 119.474 -101.23 -21.3154 -101.23 -408.547 -86.5432 -21.3154 -86.5432 41.3854 GPRESSURE: 49282500 80.2328 -172.837 -48.3228 -17.7898 -216.622 -24.6105 -65.5195 -117.157 64.2998 PRESSAVG: 49282500 8.66379 -62.8534 41.1654 -62.8534 18.212 -33.7044 41.1654 -33.7044 -7.42235 GPRESSAVG: 49282500 6.97466 -63.0096 41.0421 -61.0074 18.5294 -33.4629 41.9455 -32.0547 -7.30346 TIMING: 49282500 CPU: 70499.1, 0.00833073/step Wall: 70499.1, 0.00833073/step, 1.66036 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49282500 1830.8695 10370.6388 6842.2946 80.5224 -67681.2994 -680.2806 0.0000 0.0000 21796.8516 -27440.4031 308.0223 -49237.2547 -27275.9982 308.6731 -82.5622 -24.0297 311163.9344 6.4845 6.0669 PRESSURE: 49283000 676.381 -362.829 84.5486 -362.829 706.168 -230.39 84.5486 -230.39 -91.4442 GPRESSURE: 49283000 608.781 -289.717 -44.1363 -262.359 669.807 -215.343 -141.52 -209.364 -32.4312 PRESSAVG: 49283000 18.6847 -43.8533 -8.37573 -43.8533 -0.614309 -4.41885 -8.37573 -4.41885 -22.2646 GPRESSAVG: 49283000 19.4122 -45.3958 -8.93445 -43.451 -0.530258 -3.65605 -8.53317 -3.83797 -20.9832 TIMING: 49283000 CPU: 70503.3, 0.00832977/step Wall: 70503.3, 0.00832977/step, 1.65901 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49283000 1867.7693 10307.0215 6781.9854 89.5132 -67835.0604 -486.0246 0.0000 0.0000 21931.7274 -27343.0682 309.9283 -49274.7957 -27168.2455 308.9617 430.3682 415.3856 309480.5083 -1.3981 -0.7004 PRESSURE: 49283500 732.15 -413.368 -108.117 -413.368 442.563 -121.089 -108.117 -121.089 681.588 GPRESSURE: 49283500 743.512 -646.867 60.5338 -228.628 503.753 -108.314 -282.876 -21.2221 704.701 PRESSAVG: 49283500 46.7334 -6.67155 8.12245 -6.67155 11.3772 12.0488 8.12245 12.0488 27.898 GPRESSAVG: 49283500 46.452 -6.61077 9.14688 -6.18904 12.164 10.2187 8.88999 12.5418 28.8736 TIMING: 49283500 CPU: 70507.4, 0.00831504/step Wall: 70507.4, 0.00831504/step, 1.65492 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49283500 1838.5926 10218.8613 6795.8325 76.8699 -67797.0981 -669.2571 0.0000 0.0000 22051.5426 -27484.6562 311.6215 -49536.1988 -27309.0110 309.4615 618.7671 650.6555 311126.6439 28.6695 29.1632 LDB: ============= START OF LOAD BALANCING ============== 70509.6 LDB: ============== END OF LOAD BALANCING =============== 70509.6 LDB: =============== DONE WITH MIGRATION ================ 70509.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70510 LDB: Largest compute 134 load 0.037775 is 12.7% of average load 0.296436 LDB: Average compute 0.010227 is 3.4% of average load 0.296436 LDB: TIME 70510 LOAD: AVG 0.296436 MAX 0.319765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70510 LOAD: AVG 0.296436 MAX 0.319765 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70510 LOAD: AVG 0.296436 MAX 0.312556 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70510 LDB: =============== DONE WITH MIGRATION ================ 70510 Info: useSync: 1 useProxySync: 0 PRESSURE: 49284000 -945.974 -11.4897 -305.143 -11.4897 -398.367 37.845 -305.143 37.845 -402.531 GPRESSURE: 49284000 -888.671 -108.334 -236.457 15.6898 -464.535 -118.568 -80.0091 147.486 -367.245 PRESSAVG: 49284000 -30.6929 -47.349 -3.48589 -47.349 7.62131 -43.9899 -3.48589 -43.9899 -22.9836 GPRESSAVG: 49284000 -29.756 -47.7496 -2.06494 -50.1925 7.29755 -43.1339 -4.24096 -42.359 -24.2676 TIMING: 49284000 CPU: 70511.6, 0.00836837/step Wall: 70511.6, 0.00836837/step, 1.66438 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49284000 1902.9725 10475.8234 6836.1976 88.8908 -67696.2726 -753.7628 0.0000 0.0000 22033.9765 -27112.1748 311.3732 -49146.1513 -26937.3742 309.8736 -582.2905 -573.4834 310333.2026 -15.3517 -15.5753 PRESSURE: 49284500 -589.523 -17.7402 -60.7746 -17.7402 -622.759 -261.376 -60.7746 -261.376 -263.127 GPRESSURE: 49284500 -410.3 -78.8033 29.6098 174.83 -645.512 -108.952 -8.4945 -381.554 -286.161 PRESSAVG: 49284500 -23.5919 -43.4175 28.5611 -43.4175 76.1442 -7.77426 28.5611 -7.77426 1.09516 GPRESSAVG: 49284500 -24.5242 -42.9529 29.5521 -44.3349 75.17 -6.94663 31.4792 -7.97759 1.89423 TIMING: 49284500 CPU: 70515.8, 0.00835317/step Wall: 70515.8, 0.00835317/step, 1.66019 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49284500 1855.1395 10372.1430 6919.0567 82.3899 -67570.7730 -959.9855 0.0000 0.0000 21866.7647 -27435.2645 309.0103 -49302.0293 -27269.9605 311.1950 -491.8030 -447.3243 309627.5499 17.8825 17.5133 WRITING COORDINATES TO DCD FILE AT STEP 49285000 WRITING COORDINATES TO RESTART FILE AT STEP 49285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49285000 882.793 11.8274 109.739 11.8274 209.271 -176.656 109.739 -176.656 95.8169 GPRESSURE: 49285000 882.693 -90.642 51.1086 40.565 206.558 -271.781 42.0985 -133.885 217.791 PRESSAVG: 49285000 -15.5946 13.2842 31.6472 13.2842 -23.154 -53.186 31.6472 -53.186 25.4676 GPRESSAVG: 49285000 -12.0055 12.8304 30.7304 15.2206 -24.4862 -55.5612 31.8836 -55.1648 24.3805 TIMING: 49285000 CPU: 70520, 0.00838434/step Wall: 70520, 0.00838434/step, 1.66522 hours remaining, 3852.460938 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: 49285000 1868.8185 10398.4254 6813.8589 76.8348 -67920.7141 -659.3211 0.0000 0.0000 21945.3551 -27476.7426 310.1209 -49422.0976 -27315.1772 309.6319 395.9602 435.6804 310102.9515 -4.4270 -4.0371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49285000 LDB: ============= START OF LOAD BALANCING ============== 70523 LDB: ============== END OF LOAD BALANCING =============== 70523 LDB: =============== DONE WITH MIGRATION ================ 70523 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70523.4 LDB: Largest compute 754 load 0.038106 is 12.8% of average load 0.297146 LDB: Average compute 0.010231 is 3.4% of average load 0.297146 LDB: TIME 70523.4 LOAD: AVG 0.297146 MAX 0.321226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70523.4 LOAD: AVG 0.297146 MAX 0.321226 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70523.4 LOAD: AVG 0.297146 MAX 0.313291 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70523.4 LDB: =============== DONE WITH MIGRATION ================ 70523.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49285500 -506.151 131.205 36.0097 131.205 53.94 -76.1647 36.0097 -76.1647 -302.484 GPRESSURE: 49285500 -361.017 250.134 42.4268 162.168 -100.76 16.4518 149.068 -84.1722 -191.56 PRESSAVG: 49285500 25.6381 -5.19094 49.7557 -5.19094 12.1596 -81.1985 49.7557 -81.1985 -22.4733 GPRESSAVG: 49285500 24.3249 -5.81089 50.5581 -7.27933 12.1701 -82.4103 50.1428 -82.405 -21.7167 TIMING: 49285500 CPU: 70524.1, 0.00836094/step Wall: 70524.1, 0.00836094/step, 1.65941 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49285500 1893.2849 10458.8222 6845.0398 74.1495 -67528.6535 -812.9004 0.0000 0.0000 22036.0719 -27034.1855 311.4029 -49070.2574 -26863.1599 310.7972 -251.5651 -217.7792 311202.9321 5.1081 4.9261 PRESSURE: 49286000 414.682 94.368 -227.654 94.368 -324.975 -241.508 -227.654 -241.508 341.285 GPRESSURE: 49286000 303.534 333.826 -256.955 -16.0152 -146.246 -419.787 -195.485 -279.413 302.228 PRESSAVG: 49286000 21.0093 3.30475 17.5264 3.30475 -47.5645 -52.1063 17.5264 -52.1063 7.40251 GPRESSAVG: 49286000 21.4041 3.77779 18.219 2.92483 -46.4969 -53.8065 17.2694 -51.5491 6.53938 TIMING: 49286000 CPU: 70528.3, 0.00836685/step Wall: 70528.3, 0.00836685/step, 1.65943 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49286000 1881.9576 10394.6293 6843.7346 79.3274 -67639.5777 -657.9295 0.0000 0.0000 21963.1055 -27134.7529 310.3717 -49097.8584 -26978.5813 310.9248 143.6639 153.1722 310841.3612 -6.3842 -6.1845 PRESSURE: 49286500 -234.419 -27.5575 209.95 -27.5575 -416.864 -8.3936 209.95 -8.3936 289.968 GPRESSURE: 49286500 -200.465 123.684 131.616 -187.697 -448.712 -158.333 410.33 163.291 339.63 PRESSAVG: 49286500 39.6448 -4.75419 81.024 -4.75419 -33.9713 -86.7976 81.024 -86.7976 14.8262 GPRESSAVG: 49286500 39.0345 -5.92525 80.6434 -3.97699 -34.9008 -85.1543 80.5546 -85.8814 14.8119 TIMING: 49286500 CPU: 70532.5, 0.00839345/step Wall: 70532.5, 0.00839345/step, 1.66353 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49286500 1923.8641 10342.1205 6832.8730 74.2155 -67558.2933 -757.7747 0.0000 0.0000 21996.1320 -27146.8630 310.8384 -49142.9950 -26969.0009 311.7070 -120.4380 -103.1824 310140.7038 6.8332 6.3152 LDB: ============= START OF LOAD BALANCING ============== 70536.4 LDB: ============== END OF LOAD BALANCING =============== 70536.4 LDB: =============== DONE WITH MIGRATION ================ 70536.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70536.8 LDB: Largest compute 754 load 0.038045 is 12.8% of average load 0.296271 LDB: Average compute 0.010231 is 3.5% of average load 0.296271 LDB: TIME 70536.8 LOAD: AVG 0.296271 MAX 0.315564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70536.8 LOAD: AVG 0.296271 MAX 0.315564 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70536.8 LOAD: AVG 0.296271 MAX 0.312358 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70536.8 LDB: =============== DONE WITH MIGRATION ================ 70536.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49287000 -168.82 -155.584 -108.537 -155.584 -570.177 -157.356 -108.537 -157.356 177.212 GPRESSURE: 49287000 5.14023 5.727 69.1882 -146.666 -595.507 -31.3649 -315.396 -197.31 62.4593 PRESSAVG: 49287000 -49.4492 -6.71802 25.855 -6.71802 14.3719 -24.3013 25.855 -24.3013 -15.1187 GPRESSAVG: 49287000 -50.1865 -4.58121 27.9954 -6.76107 14.2589 -26.4994 25.57 -24.3676 -13.6197 TIMING: 49287000 CPU: 70536.7, 0.00838775/step Wall: 70536.7, 0.00838776/step, 1.66124 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49287000 1878.6573 10439.6512 6843.7412 90.1339 -67617.2523 -705.1726 0.0000 0.0000 21875.6862 -27194.5551 309.1364 -49070.2414 -27027.5403 311.6551 -187.2619 -175.9692 310836.3574 -16.7320 -16.5158 PRESSURE: 49287500 -568.293 171.726 -326.074 171.726 544.919 -159.99 -326.074 -159.99 -66.0151 GPRESSURE: 49287500 -452.029 201.199 -200.154 152.593 395.517 -259.363 -235.628 -170.818 1.87196 PRESSAVG: 49287500 -3.73491 -56.4519 25.027 -56.4519 -39.1095 -34.0643 25.027 -34.0643 -24.9127 GPRESSAVG: 49287500 -6.0335 -59.1131 26.6677 -55.7403 -39.1151 -34.9939 26.6086 -33.8641 -25.8313 TIMING: 49287500 CPU: 70540.9, 0.00837203/step Wall: 70540.9, 0.00837203/step, 1.65696 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49287500 1847.1139 10439.4861 6799.2555 78.3443 -67697.0740 -650.1918 0.0000 0.0000 22078.7541 -27104.3119 312.0060 -49183.0660 -26937.1291 310.7043 -29.7964 -18.2133 311431.5741 -22.5857 -23.6600 PRESSURE: 49288000 -528.182 -127.513 247.101 -127.513 396.956 69.4376 247.101 69.4376 10.7304 GPRESSURE: 49288000 -535.834 -85.3789 196.683 -156.485 392.642 225.551 127.762 33.691 84.0339 PRESSAVG: 49288000 4.33417 -8.95531 43.3739 -8.95531 25.8613 19.8866 43.3739 19.8866 4.13739 GPRESSAVG: 49288000 4.54583 -10.6016 42.9603 -9.42015 25.7642 19.1589 40.2931 20.1703 1.35635 TIMING: 49288000 CPU: 70545.1, 0.00834251/step Wall: 70545.1, 0.00834251/step, 1.64996 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49288000 1864.8171 10263.3461 6806.3369 81.4170 -67384.9812 -703.9124 0.0000 0.0000 21871.2457 -27201.7308 309.0736 -49072.9765 -27030.3841 310.7148 -40.1651 -19.7194 311992.0074 11.4443 10.5555 LDB: ============= START OF LOAD BALANCING ============== 70549.8 LDB: ============== END OF LOAD BALANCING =============== 70549.8 LDB: =============== DONE WITH MIGRATION ================ 70549.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70550.1 LDB: Largest compute 132 load 0.040768 is 13.8% of average load 0.296207 LDB: Average compute 0.010181 is 3.4% of average load 0.296207 LDB: TIME 70550.1 LOAD: AVG 0.296207 MAX 0.319352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70550.1 LOAD: AVG 0.296207 MAX 0.319352 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70550.1 LOAD: AVG 0.296207 MAX 0.312278 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70550.2 LDB: =============== DONE WITH MIGRATION ================ 70550.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49288500 -338.141 78.5327 -114.93 78.5327 139.888 -252.474 -114.93 -252.474 252.707 GPRESSURE: 49288500 -214.968 -51.7663 61.7431 18.8985 94.9186 -418.201 -99.011 -273.511 260.146 PRESSAVG: 49288500 42.64 -29.9456 13.4195 -29.9456 1.02708 33.4101 13.4195 33.4101 -26.2533 GPRESSAVG: 49288500 42.3571 -31.2075 13.6123 -30.68 -0.0851747 31.8744 13.3034 33.8174 -25.9055 TIMING: 49288500 CPU: 70549.2, 0.00834248/step Wall: 70549.2, 0.00834248/step, 1.6488 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49288500 1894.1114 10412.8808 6789.3261 92.0557 -67810.6400 -472.3352 0.0000 0.0000 21893.8567 -27200.7445 309.3931 -49094.6012 -27027.7404 311.2456 18.1515 46.6990 313589.4233 5.8046 5.4555 PRESSURE: 49289000 -655.823 -123.053 -235.086 -123.053 255.914 -97.4542 -235.086 -97.4542 -574.742 GPRESSURE: 49289000 -558.946 -59.639 -296.478 -149.55 219.297 -161.631 -245.096 -46.4022 -502.089 PRESSAVG: 49289000 19.11 -6.45201 19.4066 -6.45201 -18.621 6.21464 19.4066 6.21464 30.0344 GPRESSAVG: 49289000 16.9643 -6.2949 20.6298 -7.2958 -16.4496 5.94744 19.509 5.91888 30.0879 TIMING: 49289000 CPU: 70553.4, 0.00834655/step Wall: 70553.4, 0.00834655/step, 1.64844 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49289000 1843.0919 10453.0206 6893.1159 82.4989 -67345.6214 -807.9547 0.0000 0.0000 21921.7297 -26960.1191 309.7870 -48881.8488 -26797.0738 311.2112 -324.8836 -280.5792 311505.0900 10.1745 10.2009 PRESSURE: 49289500 23.9037 -318.536 -227.555 -318.536 -501.297 -187.115 -227.555 -187.115 647.336 GPRESSURE: 49289500 -10.5362 -263.254 -272.705 -227.284 -244.56 -171.405 -50.2879 -87.9987 410.122 PRESSAVG: 49289500 28.2447 -26.1477 35.5422 -26.1477 2.96351 -72.0374 35.5422 -72.0374 -5.7606 GPRESSAVG: 49289500 28.8343 -23.0649 35.8336 -24.7737 4.90098 -71.0178 35.7456 -70.522 -6.8105 TIMING: 49289500 CPU: 70557.6, 0.00842679/step Wall: 70557.6, 0.00842679/step, 1.66312 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49289500 1876.3831 10437.6972 6821.3016 85.7724 -67520.5434 -802.9725 0.0000 0.0000 22115.9611 -26986.4004 312.5318 -49102.3615 -26819.7606 311.8167 56.6474 51.6752 311406.1829 8.4825 8.9749 LDB: ============= START OF LOAD BALANCING ============== 70563.2 LDB: ============== END OF LOAD BALANCING =============== 70563.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70563.2 LDB: ============= START OF LOAD BALANCING ============== 70563.5 LDB: Largest compute 137 load 0.040107 is 13.5% of average load 0.296158 LDB: Average compute 0.010192 is 3.4% of average load 0.296158 LDB: TIME 70563.5 LOAD: AVG 0.296158 MAX 0.322163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70563.6 LOAD: AVG 0.296158 MAX 0.322163 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70563.6 LOAD: AVG 0.296158 MAX 0.312229 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70563.6 LDB: =============== DONE WITH MIGRATION ================ 70563.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49290000 WRITING COORDINATES TO RESTART FILE AT STEP 49290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49290000 385.42 84.7569 -159.489 84.7569 214.601 280.551 -159.489 280.551 328.702 GPRESSURE: 49290000 240.725 111.94 -178.908 211.631 302.198 343.434 -184.492 149.352 419.969 PRESSAVG: 49290000 -11.4185 -3.9854 52.6493 -3.9854 -3.92259 9.0536 52.6493 9.0536 -1.1255 GPRESSAVG: 49290000 -10.9741 -4.95386 54.1634 -2.44214 -4.85864 7.66565 52.7199 9.52128 -2.26868 TIMING: 49290000 CPU: 70561.8, 0.00840922/step Wall: 70561.8, 0.00840922/step, 1.65849 hours remaining, 3852.460938 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: 49290000 1905.7127 10356.0250 6852.7474 82.2730 -67837.4866 -462.6724 0.0000 0.0000 21856.1158 -27247.2850 308.8598 -49103.4008 -27077.7578 309.8781 309.5741 320.9641 311086.5717 -5.4889 -6.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49290000 PRESSURE: 49290500 -212.469 -34.2714 104.017 -34.2714 -119.569 -241.646 104.017 -241.646 -202.091 GPRESSURE: 49290500 -229.705 32.2351 156.486 138.445 -204.206 -207.993 89.7516 -182.353 -82.2297 PRESSAVG: 49290500 -27.8015 -37.144 52.6316 -37.144 4.93986 27.8725 52.6316 27.8725 -5.56296 GPRESSAVG: 49290500 -27.4796 -37.7219 53.1917 -38.2451 6.35507 26.3922 52.1515 28.6912 -5.34757 TIMING: 49290500 CPU: 70566, 0.00830734/step Wall: 70566, 0.00830734/step, 1.63724 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49290500 1861.1842 10313.1244 6925.3567 87.8943 -67585.3110 -681.9126 0.0000 0.0000 21915.5534 -27164.1105 309.6998 -49079.6640 -26989.7224 309.5020 -178.0434 -172.0469 311311.5251 -9.4749 -8.8240 PRESSURE: 49291000 659.982 -23.6541 -91.8951 -23.6541 139.983 -158.409 -91.8951 -158.409 38.4488 GPRESSURE: 49291000 725.634 -73.9658 -353.639 16.777 254.88 -289.481 -116.867 27.4029 -28.8525 PRESSAVG: 49291000 64.4643 -49.3833 -11.8099 -49.3833 -7.09172 11.0339 -11.8099 11.0339 -10.8375 GPRESSAVG: 49291000 65.5022 -49.9872 -12.0981 -50.9127 -8.64098 12.0303 -12.528 9.73119 -8.16395 TIMING: 49291000 CPU: 70570.1, 0.00831368/step Wall: 70570.1, 0.00831368/step, 1.63733 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49291000 1828.0469 10286.6407 6900.1921 89.3979 -67835.8323 -351.4109 0.0000 0.0000 21810.1406 -27272.8250 308.2101 -49082.9656 -27101.6484 310.1813 279.4712 317.2205 311015.5758 15.5117 16.2324 PRESSURE: 49291500 949.057 -73.6432 53.4938 -73.6432 609.884 -114.692 53.4938 -114.692 217.783 GPRESSURE: 49291500 836.886 -40.1859 47.4758 -34.084 585.708 -100.225 -6.86746 90.1573 327.631 PRESSAVG: 49291500 41.6275 -7.4011 16.1022 -7.4011 -66.1328 6.8929 16.1022 6.8929 -6.20768 GPRESSAVG: 49291500 41.4913 -8.11517 17.5566 -6.6191 -64.5014 7.39155 13.5804 3.38804 -5.0232 TIMING: 49291500 CPU: 70574.3, 0.00826908/step Wall: 70574.3, 0.00826908/step, 1.6274 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49291500 1873.7061 10236.9828 6859.3693 86.4120 -67968.5680 -361.9132 0.0000 0.0000 21791.7184 -27482.2925 307.9498 -49274.0109 -27317.1889 307.6799 592.2412 583.4082 309907.8109 -10.2376 -9.3444 LDB: ============= START OF LOAD BALANCING ============== 70576.5 LDB: ============== END OF LOAD BALANCING =============== 70576.5 LDB: =============== DONE WITH MIGRATION ================ 70576.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70576.9 LDB: Largest compute 143 load 0.039095 is 13.2% of average load 0.297287 LDB: Average compute 0.010234 is 3.4% of average load 0.297287 LDB: TIME 70576.9 LOAD: AVG 0.297287 MAX 0.322347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70576.9 LOAD: AVG 0.297287 MAX 0.322347 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70576.9 LOAD: AVG 0.297287 MAX 0.313457 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70576.9 LDB: =============== DONE WITH MIGRATION ================ 70576.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49292000 -552.59 345.59 -79.3798 345.59 -426.304 -186.684 -79.3798 -186.684 510.509 GPRESSURE: 49292000 -552.009 557.576 -54.984 219.762 -553.968 -67.2413 59.2346 -245.943 647.05 PRESSAVG: 49292000 46.331 -15.7197 20.2939 -15.7197 6.9625 66.8964 20.2939 66.8964 0.855203 GPRESSAVG: 49292000 45.4331 -15.2516 18.9356 -16.5687 6.75499 67.0997 22.9225 68.4439 0.187384 TIMING: 49292000 CPU: 70578.5, 0.00834104/step Wall: 70578.5, 0.00834104/step, 1.6404 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49292000 1843.1303 10235.8491 6893.9624 79.8190 -67774.8529 -587.6269 0.0000 0.0000 21932.6962 -27377.0229 309.9420 -49309.7191 -27195.1385 308.4612 -156.1282 -152.9757 311490.2152 18.0496 17.4585 PRESSURE: 49292500 -117.513 76.4501 313.663 76.4501 -132.91 246.774 313.663 246.774 -426.162 GPRESSURE: 49292500 -89.1466 11.2126 382.379 389.794 -53.3069 437.944 402.249 51.795 -406.926 PRESSAVG: 49292500 -23.0855 43.9161 -45.1494 43.9161 29.3575 17.8728 -45.1494 17.8728 1.99736 GPRESSAVG: 49292500 -23.8251 42.3569 -43.8595 43.54 29.4667 18.625 -45.19 19.0307 1.08944 TIMING: 49292500 CPU: 70582.7, 0.00840663/step Wall: 70582.7, 0.00840663/step, 1.65214 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49292500 1842.3955 10254.9220 6862.9828 76.7214 -67868.5288 -579.7276 0.0000 0.0000 21900.8687 -27510.3660 309.4922 -49411.2347 -27336.2794 309.6777 -225.5284 -183.1265 311102.4453 2.7564 2.2437 PRESSURE: 49293000 -85.5735 -439.086 228.968 -439.086 -139.649 -359.48 228.968 -359.48 -897.058 GPRESSURE: 49293000 -180.067 -293.851 280.514 -429.702 -40.3788 -297.924 315.038 -409.273 -819.732 PRESSAVG: 49293000 -37.2205 69.9606 10.7929 69.9606 -41.0042 10.0671 10.7929 10.0671 -18.2448 GPRESSAVG: 49293000 -37.2267 70.7973 10.7389 67.8934 -39.7816 10.8226 13.1853 9.87035 -18.4998 TIMING: 49293000 CPU: 70586.8, 0.00834936/step Wall: 70586.8, 0.00834936/step, 1.63972 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49293000 1863.7407 10353.8221 6886.6150 97.6166 -67750.0422 -681.0591 0.0000 0.0000 21932.4926 -27296.8143 309.9391 -49229.3069 -27134.2355 308.9070 -374.0935 -346.7259 310941.4348 -32.1565 -31.8360 LDB: ============= START OF LOAD BALANCING ============== 70589.9 LDB: ============== END OF LOAD BALANCING =============== 70589.9 LDB: =============== DONE WITH MIGRATION ================ 70589.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70590.2 LDB: Largest compute 137 load 0.038969 is 13.2% of average load 0.295342 LDB: Average compute 0.010185 is 3.4% of average load 0.295342 LDB: TIME 70590.2 LOAD: AVG 0.295342 MAX 0.321396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70590.2 LOAD: AVG 0.295342 MAX 0.321396 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70590.2 LOAD: AVG 0.295342 MAX 0.311405 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70590.2 LDB: =============== DONE WITH MIGRATION ================ 70590.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49293500 81.9628 -29.3732 148.072 -29.3732 -833.818 511.05 148.072 511.05 -389.733 GPRESSURE: 49293500 65.048 -36.0049 68.9078 -25.2204 -831.373 397.005 333.295 728.889 -388.472 PRESSAVG: 49293500 -30.8911 64.4523 27.2131 64.4523 14.5426 -7.32381 27.2131 -7.32381 -24.1025 GPRESSAVG: 49293500 -30.0962 64.7791 26.5379 64.1963 14.3712 -7.29409 24.8555 -5.50478 -24.9009 TIMING: 49293500 CPU: 70591, 0.00834669/step Wall: 70591, 0.00834669/step, 1.63804 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49293500 1912.5451 10338.0027 6870.3253 79.0598 -67802.6872 -699.5760 0.0000 0.0000 21949.6487 -27352.6816 310.1816 -49302.3303 -27176.5121 309.5933 -380.5293 -384.9322 311218.1151 -13.4837 -13.5420 PRESSURE: 49294000 1096.27 29.7615 177.447 29.7615 530.674 -95.3635 177.447 -95.3635 1208.43 GPRESSURE: 49294000 1196.22 111.356 -2.77012 51.2694 544.28 -174.409 150.745 -76.6116 1110.78 PRESSAVG: 49294000 -4.11116 18.1857 -4.84834 18.1857 -28.0032 41.0406 -4.84834 41.0406 -15.7114 GPRESSAVG: 49294000 -4.28908 16.9592 -7.46941 19.6838 -26.8331 41.9042 -3.5157 41.6649 -15.0744 TIMING: 49294000 CPU: 70595.2, 0.00836779/step Wall: 70595.2, 0.00836779/step, 1.64102 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49294000 1907.9150 10401.2610 6894.5061 84.2645 -67782.7646 -452.3248 0.0000 0.0000 22024.0865 -26923.0563 311.2335 -48947.1428 -26758.7917 310.3176 945.1252 950.4263 309265.0987 -15.9419 -15.3989 PRESSURE: 49294500 -93.6205 -150.344 123.696 -150.344 206.53 376.046 123.696 376.046 -319.86 GPRESSURE: 49294500 -39.5634 -184.928 -126.16 -196.989 60.6592 181.597 -35.1728 236.277 -244.767 PRESSAVG: 49294500 94.6243 -12.1433 31.949 -12.1433 -103.211 42.2196 31.949 42.2196 -11.3952 GPRESSAVG: 49294500 94.8926 -12.0399 32.207 -12.8092 -103.603 41.4581 30.541 42.1885 -13.5479 TIMING: 49294500 CPU: 70599.4, 0.00838657/step Wall: 70599.4, 0.00838657/step, 1.64354 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49294500 1882.9180 10359.8038 6809.6517 87.5216 -67761.8653 -566.8634 0.0000 0.0000 21963.6368 -27225.1969 310.3792 -49188.8337 -27046.0036 311.3725 -68.9838 -74.5569 310654.2462 -6.6608 -7.4195 LDB: ============= START OF LOAD BALANCING ============== 70603.3 LDB: ============== END OF LOAD BALANCING =============== 70603.3 LDB: =============== DONE WITH MIGRATION ================ 70603.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70603.6 LDB: Largest compute 2959 load 0.039012 is 13.1% of average load 0.297661 LDB: Average compute 0.010220 is 3.4% of average load 0.297661 LDB: TIME 70603.6 LOAD: AVG 0.297661 MAX 0.328351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70603.6 LOAD: AVG 0.297661 MAX 0.328351 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70603.6 LOAD: AVG 0.297661 MAX 0.313672 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70603.6 LDB: =============== DONE WITH MIGRATION ================ 70603.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49295000 WRITING COORDINATES TO RESTART FILE AT STEP 49295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49295000 80.9938 36.6738 -182.62 36.6738 254.928 186.223 -182.62 186.223 22.6708 GPRESSURE: 49295000 32.5279 129.557 -198.829 110.766 317.415 96.0231 -221.378 181.811 21.2815 PRESSAVG: 49295000 68.6008 43.4283 33.6569 43.4283 -62.4169 93.094 33.6569 93.094 -34.9712 GPRESSAVG: 49295000 67.9473 44.1025 32.5061 45.1751 -62.5475 91.1037 35.9657 91.97 -35.9531 TIMING: 49295000 CPU: 70603.6, 0.00837157/step Wall: 70603.6, 0.00837157/step, 1.63943 hours remaining, 3852.460938 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: 49295000 1815.6901 10278.3018 6865.9113 87.9161 -67522.0413 -759.2605 0.0000 0.0000 21978.1633 -27255.3191 310.5845 -49233.4824 -27076.6708 310.1809 119.5309 123.7415 310953.7169 -9.5958 -10.1844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49295000 PRESSURE: 49295500 139.968 186.597 -31.4948 186.597 -147.056 -168.897 -31.4948 -168.897 -4.7522 GPRESSURE: 49295500 85.315 142.188 26.578 85.4768 -94.3864 -411.122 -177.737 -128.773 36.0416 PRESSAVG: 49295500 95.7601 37.5593 24.0203 37.5593 -93.4284 -27.0441 24.0203 -27.0441 -13.4891 GPRESSAVG: 49295500 95.0962 36.6417 23.4376 35.4954 -94.4592 -25.1845 22.6564 -28.9958 -15.0451 TIMING: 49295500 CPU: 70607.8, 0.00839568/step Wall: 70607.8, 0.00839568/step, 1.64299 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49295500 1947.2316 10369.1450 6877.0208 89.0619 -67821.4362 -525.0356 0.0000 0.0000 22238.4982 -26825.5143 314.2634 -49064.0124 -26651.8597 311.7400 -3.9469 8.9901 310217.8835 -3.7191 -4.8027 PRESSURE: 49296000 -34.8691 297.966 -221.938 297.966 -53.8798 376.688 -221.938 376.688 308.905 GPRESSURE: 49296000 -165.82 151.889 -18.1788 302.653 190.568 337.854 -154.937 180.836 328.704 PRESSAVG: 49296000 44.9239 21.6774 -24.2976 21.6774 -17.287 -38.0914 -24.2976 -38.0914 -17.6309 GPRESSAVG: 49296000 43.3903 22.1926 -24.7559 21.57 -17.1765 -38.7825 -26.3947 -38.4136 -17.499 TIMING: 49296000 CPU: 70612, 0.00839049/step Wall: 70612, 0.00839049/step, 1.64081 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49296000 1922.1945 10332.2560 6854.3949 83.3126 -67591.3440 -555.7288 0.0000 0.0000 21867.6448 -27087.2700 309.0227 -48954.9148 -26914.8418 311.6931 73.3855 117.8171 312491.5463 3.3353 2.9049 LDB: ============= START OF LOAD BALANCING ============== 70616.7 LDB: ============== END OF LOAD BALANCING =============== 70616.7 LDB: =============== DONE WITH MIGRATION ================ 70616.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70617 LDB: Largest compute 2950 load 0.038837 is 13.1% of average load 0.297019 LDB: Average compute 0.010213 is 3.4% of average load 0.297019 LDB: TIME 70617 LOAD: AVG 0.297019 MAX 0.320271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70617 LOAD: AVG 0.297019 MAX 0.320271 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70617 LOAD: AVG 0.297019 MAX 0.31327 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70617 LDB: =============== DONE WITH MIGRATION ================ 70617 Info: useSync: 1 useProxySync: 0 PRESSURE: 49296500 434.157 -118.155 183.859 -118.155 652.754 5.0188 183.859 5.0188 -297.561 GPRESSURE: 49296500 450.119 -14.1705 209.714 -76.9757 563.739 -75.7329 118.332 11.2463 -187.306 PRESSAVG: 49296500 -17.7506 25.7465 29.8803 25.7465 -0.538377 -40.7016 29.8803 -40.7016 -23.8314 GPRESSAVG: 49296500 -16.3821 26.2161 31.0706 25.7266 3.07795 -40.4463 31.704 -39.5703 -22.3771 TIMING: 49296500 CPU: 70616.1, 0.00835751/step Wall: 70616.1, 0.00835751/step, 1.6332 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49296500 1857.5422 10268.7262 6840.4679 82.3209 -67669.0348 -578.0736 0.0000 0.0000 22148.8844 -27049.1668 312.9971 -49198.0512 -26872.3778 310.6554 263.1166 275.5174 310255.4918 -14.0401 -11.8937 PRESSURE: 49297000 -222.067 43.996 -474.596 43.996 -394.236 -26.2947 -474.596 -26.2947 -121.748 GPRESSURE: 49297000 -221.462 78.4807 -434.183 53.9344 -460.275 81.8733 -272.644 -51.9986 -36.1496 PRESSAVG: 49297000 -15.2022 73.0006 8.31588 73.0006 -24.1188 20.2649 8.31588 20.2649 -1.65871 GPRESSAVG: 49297000 -17.0989 71.4405 8.38641 73.7301 -22.4007 18.9762 8.23497 20.296 -1.63493 TIMING: 49297000 CPU: 70620.3, 0.00838181/step Wall: 70620.3, 0.00838181/step, 1.63678 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49297000 1893.1594 10256.1457 6827.6481 75.5319 -67433.7944 -729.3924 0.0000 0.0000 22164.6420 -26946.0596 313.2197 -49110.7017 -26776.3648 311.4303 -246.0173 -239.2958 311029.8672 -13.6599 -13.7115 PRESSURE: 49297500 -618.839 -396.193 -274.718 -396.193 278.661 -77.5175 -274.718 -77.5175 -113.969 GPRESSURE: 49297500 -456.767 -412.29 -298.994 -439.829 33.8471 -17.3959 -20.9897 -187.269 -47.415 PRESSAVG: 49297500 31.3076 47.6531 -2.8808 47.6531 17.1634 42.7294 -2.8808 42.7294 11.704 GPRESSAVG: 49297500 30.1549 50.3123 -3.56651 47.3886 15.7648 43.2791 -1.37686 42.4463 10.2775 TIMING: 49297500 CPU: 70624.5, 0.0083749/step Wall: 70624.5, 0.0083749/step, 1.63427 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49297500 1859.3629 10386.3601 6834.9400 89.2699 -67323.0602 -782.0720 0.0000 0.0000 21822.3142 -27112.8850 308.3821 -48935.1992 -26934.7182 311.4872 -151.3826 -156.7781 310932.1535 20.0583 18.7324 LDB: ============= START OF LOAD BALANCING ============== 70630.1 LDB: ============== END OF LOAD BALANCING =============== 70630.1 LDB: =============== DONE WITH MIGRATION ================ 70630.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70630.4 LDB: Largest compute 2950 load 0.040606 is 13.7% of average load 0.296273 LDB: Average compute 0.010212 is 3.4% of average load 0.296273 LDB: TIME 70630.4 LOAD: AVG 0.296273 MAX 0.318321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70630.4 LOAD: AVG 0.296273 MAX 0.318321 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70630.4 LOAD: AVG 0.296273 MAX 0.312222 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70630.4 LDB: =============== DONE WITH MIGRATION ================ 70630.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49298000 -98.1315 31.165 -35.8717 31.165 114.775 -245.374 -35.8717 -245.374 -136.561 GPRESSURE: 49298000 -62.6491 103.695 -92.6436 41.2663 15.0551 -72.508 -171.358 -172.139 -18.8852 PRESSAVG: 49298000 20.1564 -10.7094 -47.9448 -10.7094 38.5733 41.615 -47.9448 41.615 -7.9423 GPRESSAVG: 49298000 19.4751 -12.1309 -46.4576 -12.1963 41.2464 42.2704 -47.0496 42.2511 -7.32841 TIMING: 49298000 CPU: 70628.7, 0.00840121/step Wall: 70628.7, 0.00840121/step, 1.63824 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49298000 1891.9243 10357.4441 6844.5048 92.9265 -67472.7495 -767.2014 0.0000 0.0000 21838.4093 -27214.7419 308.6096 -49053.1512 -27045.3068 311.1458 -39.9723 -22.1598 311216.7381 16.9291 17.7977 PRESSURE: 49298500 -42.591 228.893 -52.0003 228.893 -176.429 88.7045 -52.0003 88.7045 136.633 GPRESSURE: 49298500 -170.745 214.252 -49.4773 127.313 -184.197 -21.9035 -37.6758 -226.773 294.529 PRESSAVG: 49298500 17.5624 50.1693 2.01648 50.1693 -18.0508 -27.2435 2.01648 -27.2435 10.2583 GPRESSAVG: 49298500 16.2731 50.8481 1.75019 52.1001 -18.9184 -28.21 3.73225 -26.7351 8.23372 TIMING: 49298500 CPU: 70632.9, 0.00835954/step Wall: 70632.9, 0.00835954/step, 1.62895 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49298500 1846.6374 10396.6162 6799.1281 88.9396 -67783.2947 -693.4620 0.0000 0.0000 22085.1654 -27260.2701 312.0966 -49345.4355 -27084.7791 310.3782 -27.4624 -20.1375 309710.3489 3.2567 1.8628 PRESSURE: 49299000 356.928 100.646 -307.183 100.646 450.938 236.218 -307.183 236.218 -653.3 GPRESSURE: 49299000 359.676 -2.88947 -378.93 178.788 406.584 85.5785 -227.273 393.587 -569.916 PRESSAVG: 49299000 50.7108 54.4989 2.65803 54.4989 -9.64462 -29.9564 2.65803 -29.9564 37.0626 GPRESSAVG: 49299000 52.1762 52.9639 3.32717 53.041 -9.55724 -29.5699 1.78517 -30.3535 38.9085 TIMING: 49299000 CPU: 70637.1, 0.00837838/step Wall: 70637.1, 0.00837838/step, 1.63146 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49299000 1910.0181 10411.8782 6813.8800 89.9998 -67715.3516 -607.2031 0.0000 0.0000 21942.9041 -27153.8746 310.0863 -49096.7787 -26977.7652 309.9456 51.5218 65.4484 309537.4488 26.0429 27.1758 PRESSURE: 49299500 240.814 -59.4785 166.287 -59.4785 5.02543 -65.3521 166.287 -65.3521 -296.995 GPRESSURE: 49299500 346.41 98.0968 229.306 81.5803 -0.523716 -140.075 182.336 -127.342 -295.409 PRESSAVG: 49299500 35.6832 -17.382 28.3776 -17.382 -26.7398 90.1789 28.3776 90.1789 -17.5968 GPRESSAVG: 49299500 36.0902 -15.3118 28.6573 -18.0801 -26.497 89.7103 26.339 90.6398 -16.9469 TIMING: 49299500 CPU: 70641.3, 0.00836173/step Wall: 70641.3, 0.00836173/step, 1.62705 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49299500 1855.9134 10371.8620 6879.3982 75.6465 -67735.7947 -599.7388 0.0000 0.0000 22023.2578 -27129.4556 311.2218 -49152.7134 -26953.6067 310.7740 -17.0518 16.8259 311911.7167 -2.8845 -2.4512 LDB: ============= START OF LOAD BALANCING ============== 70643.5 LDB: ============== END OF LOAD BALANCING =============== 70643.5 LDB: =============== DONE WITH MIGRATION ================ 70643.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70643.8 LDB: Largest compute 2950 load 0.038756 is 13.1% of average load 0.296854 LDB: Average compute 0.010200 is 3.4% of average load 0.296854 LDB: TIME 70643.8 LOAD: AVG 0.296854 MAX 0.317744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70643.8 LOAD: AVG 0.296854 MAX 0.317744 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70643.8 LOAD: AVG 0.296854 MAX 0.312748 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70643.8 LDB: =============== DONE WITH MIGRATION ================ 70643.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49300000 WRITING COORDINATES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49300000 163.341 221.764 87.7753 221.764 57.0948 -96.503 87.7753 -96.503 -209.689 GPRESSURE: 49300000 247.993 136.822 136.976 297.502 74.3351 -130.013 -66.751 -243.202 -242.952 PRESSAVG: 49300000 10.6447 -23.9139 16.231 -23.9139 -12.7308 84.3032 16.231 84.3032 -2.03509 GPRESSAVG: 49300000 10.3647 -24.2842 14.5897 -23.9906 -13.6853 85.6495 15.7436 83.8419 -1.03381 TIMING: 49300000 CPU: 70645.5, 0.00843784/step Wall: 70645.5, 0.00843784/step, 1.64069 hours remaining, 3852.460938 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: 49300000 1892.4775 10471.3377 6859.3635 73.6670 -67624.4044 -643.9658 0.0000 0.0000 21950.8940 -27020.6305 310.1992 -48971.5244 -26854.3281 311.8035 3.5824 26.4589 310531.1710 -1.3737 -1.4515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49300000 PRESSURE: 49300500 263.75 222.971 -50.0731 222.971 -195.592 -11.4269 -50.0731 -11.4269 -102.87 GPRESSURE: 49300500 327.414 132.459 -71.0493 340.034 -107.396 68.6612 -27.3915 5.93552 -260.664 PRESSAVG: 49300500 36.3302 17.5656 -43.5056 17.5656 -34.5096 33.6378 -43.5056 33.6378 -11.4601 GPRESSAVG: 49300500 37.3844 18.0132 -39.518 17.2055 -34.8206 34.7526 -42.2164 32.2594 -13.215 TIMING: 49300500 CPU: 70649.7, 0.00842311/step Wall: 70649.7, 0.00842311/step, 1.63666 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49300500 1886.0085 10343.6672 6805.4128 81.5977 -67774.9778 -591.8237 0.0000 0.0000 22072.9197 -27177.1953 311.9236 -49250.1151 -27002.9023 311.1175 -11.5706 -13.5487 309754.0915 -3.2132 -3.5504 PRESSURE: 49301000 -38.9177 27.3486 123.949 27.3486 -423.692 -241.319 123.949 -241.319 -101.833 GPRESSURE: 49301000 57.6981 18.9947 230.586 66.1128 -443.303 -79.6826 149.224 -256.944 -163.17 PRESSAVG: 49301000 50.6991 43.9856 5.88722 43.9856 -31.7571 -44.1666 5.88722 -44.1666 -9.97533 GPRESSAVG: 49301000 51.3016 42.7897 4.71644 42.9362 -32.393 -45.4325 7.06051 -44.205 -11.4387 TIMING: 49301000 CPU: 70653.9, 0.00838217/step Wall: 70653.9, 0.00838217/step, 1.62754 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49301000 1870.7786 10402.6634 6876.1043 75.9899 -67739.0299 -715.0771 0.0000 0.0000 21825.0991 -27403.4718 308.4215 -49228.5709 -27223.6766 311.2992 -188.1475 -182.9252 311331.4575 2.9889 2.4900 LDB: ============= START OF LOAD BALANCING ============== 70657 LDB: ============== END OF LOAD BALANCING =============== 70657 LDB: =============== DONE WITH MIGRATION ================ 70657 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70657.3 LDB: Largest compute 2959 load 0.038009 is 12.7% of average load 0.298298 LDB: Average compute 0.010241 is 3.4% of average load 0.298298 LDB: TIME 70657.3 LOAD: AVG 0.298298 MAX 0.320293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70657.3 LOAD: AVG 0.298298 MAX 0.320293 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70657.3 LOAD: AVG 0.298298 MAX 0.314623 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70657.3 LDB: =============== DONE WITH MIGRATION ================ 70657.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49301500 -148.654 -21.875 355.238 -21.875 126.905 -130.38 355.238 -130.38 130.452 GPRESSURE: 49301500 147.348 30.1999 320.977 95.9825 9.13028 -152.526 291.292 -167.969 -5.69693 PRESSAVG: 49301500 19.7899 -16.8673 -31.5242 -16.8673 -28.6629 17.0942 -31.5242 17.0942 5.9632 GPRESSAVG: 49301500 17.8893 -18.5508 -31.501 -15.1518 -27.8883 19.4183 -31.7182 14.3796 5.66243 TIMING: 49301500 CPU: 70658.1, 0.00833373/step Wall: 70658.1, 0.00833373/step, 1.61698 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49301500 1866.6946 10254.5428 6839.9885 76.6178 -67940.4901 -621.4106 0.0000 0.0000 21989.8859 -27534.1711 310.7502 -49524.0569 -27361.7096 309.5267 36.2342 50.2606 309461.6400 -0.9699 -1.4455 PRESSURE: 49302000 -402.307 144.26 -423.193 144.26 -471.837 59.4875 -423.193 59.4875 -769.01 GPRESSURE: 49302000 -396.182 -44.5732 -253.512 338.846 -382.772 155.629 -353.516 70.0073 -771.816 PRESSAVG: 49302000 -16.1926 23.5949 44.0136 23.5949 17.9113 36.3736 44.0136 36.3736 -15.7283 GPRESSAVG: 49302000 -16.4074 26.6608 44.0938 22.8978 18.2987 34.3071 43.8835 38.4816 -15.6663 TIMING: 49302000 CPU: 70662.2, 0.00836679/step Wall: 70662.2, 0.00836679/step, 1.62223 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49302000 1906.9072 10317.5729 6798.8136 81.3395 -67442.1755 -844.5362 0.0000 0.0000 22020.1755 -27161.9031 311.1782 -49182.0785 -26980.9668 309.6304 -547.7182 -516.9232 311690.6833 -4.6699 -4.5917 PRESSURE: 49302500 -118.626 91.7473 -191.143 91.7473 174.966 -21.0646 -191.143 -21.0646 432.502 GPRESSURE: 49302500 -111.277 113.937 -186.753 217.289 244.974 17.6276 -291.68 -169.536 427.631 PRESSAVG: 49302500 -29.6853 56.3998 -32.9689 56.3998 -23.0062 -13.8551 -32.9689 -13.8551 6.77955 GPRESSAVG: 49302500 -30.7406 57.9197 -32.6189 57.3715 -22.6177 -12.2 -31.7175 -13.6464 6.50071 TIMING: 49302500 CPU: 70666.4, 0.00834234/step Wall: 70666.4, 0.00834234/step, 1.61633 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49302500 1874.9052 10377.7450 6807.0041 86.8278 -67444.2043 -761.4202 0.0000 0.0000 22010.0069 -27049.1354 311.0345 -49059.1423 -26868.3354 311.5169 162.9471 187.1093 309810.0078 -15.3040 -15.6192 LDB: ============= START OF LOAD BALANCING ============== 70670.3 LDB: ============== END OF LOAD BALANCING =============== 70670.3 LDB: =============== DONE WITH MIGRATION ================ 70670.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70670.7 LDB: Largest compute 2959 load 0.043571 is 14.6% of average load 0.297863 LDB: Average compute 0.010232 is 3.4% of average load 0.297863 LDB: TIME 70670.7 LOAD: AVG 0.297863 MAX 0.325628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70670.7 LOAD: AVG 0.297863 MAX 0.325628 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70670.7 LOAD: AVG 0.297863 MAX 0.314007 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70670.7 LDB: =============== DONE WITH MIGRATION ================ 70670.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49303000 -120.599 63.4902 -156.978 63.4902 -54.9298 26.9009 -156.978 26.9009 -5.84502 GPRESSURE: 49303000 -101.619 -7.04414 12.2841 -172.459 -92.5967 77.0291 -175.832 -101.555 62.0133 PRESSAVG: 49303000 13.3856 81.7636 -46.0741 81.7636 9.14876 -14.2792 -46.0741 -14.2792 -21.888 GPRESSAVG: 49303000 12.6783 82.3237 -44.1263 82.5203 12.0367 -15.0058 -48.1079 -15.3515 -21.1817 TIMING: 49303000 CPU: 70670.6, 0.00838532/step Wall: 70670.6, 0.00838532/step, 1.62349 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49303000 1884.2150 10311.3634 6831.9078 82.3996 -67370.9383 -758.1859 0.0000 0.0000 21857.5432 -27161.6952 308.8800 -49019.2385 -26989.2145 311.1900 -60.4580 -44.0675 310966.1369 0.2154 1.1778 PRESSURE: 49303500 -90.643 48.6274 -452.427 48.6274 -49.2768 -39.8964 -452.427 -39.8964 -322.701 GPRESSURE: 49303500 -125.658 320.693 -387.864 -172.584 8.57513 -179.466 -399.143 -24.3165 -251.485 PRESSAVG: 49303500 33.6859 44.4291 12.1422 44.4291 -18.2647 -5.18149 12.1422 -5.18149 3.57786 GPRESSAVG: 49303500 33.6361 44.145 14.0566 46.6748 -17.7575 -5.73903 11.8422 -5.9766 4.67211 TIMING: 49303500 CPU: 70674.8, 0.00833412/step Wall: 70674.8, 0.00833412/step, 1.61242 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49303500 1841.2834 10255.0446 6749.6081 86.8133 -67695.9490 -603.8372 0.0000 0.0000 21946.4733 -27420.5636 310.1367 -49367.0369 -27248.1473 310.3710 -154.2070 -122.8559 310437.9299 6.3330 6.8502 PRESSURE: 49304000 -504.462 -187.576 188.839 -187.576 -527.653 -33.1664 188.839 -33.1664 -58.4254 GPRESSURE: 49304000 -336.722 -269.87 261.42 -92.941 -491.12 14.5029 150.863 -265.072 -228.928 PRESSAVG: 49304000 -21.9438 62.8257 -39.5242 62.8257 60.6283 15.0809 -39.5242 15.0809 12.8593 GPRESSAVG: 49304000 -20.0844 63.1299 -38.0649 62.1203 62.9673 14.7073 -38.2846 15.2645 11.6159 TIMING: 49304000 CPU: 70678.9, 0.00833352/step Wall: 70678.9, 0.00833352/step, 1.61115 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49304000 1879.5745 10309.1499 6839.3342 82.6180 -67794.4803 -600.4215 0.0000 0.0000 21741.1129 -27543.1123 307.2346 -49284.2252 -27373.1709 309.2664 -363.5137 -352.2564 310115.7834 17.1813 18.1663 LDB: ============= START OF LOAD BALANCING ============== 70683.7 LDB: ============== END OF LOAD BALANCING =============== 70683.7 LDB: =============== DONE WITH MIGRATION ================ 70683.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70684 LDB: Largest compute 144 load 0.038182 is 12.8% of average load 0.298212 LDB: Average compute 0.010262 is 3.4% of average load 0.298212 LDB: TIME 70684 LOAD: AVG 0.298212 MAX 0.321564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70684 LOAD: AVG 0.298212 MAX 0.321564 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70684 LOAD: AVG 0.298212 MAX 0.314102 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70684 LDB: =============== DONE WITH MIGRATION ================ 70684 Info: useSync: 1 useProxySync: 0 PRESSURE: 49304500 -361.395 -109.267 -230.302 -109.267 151.183 81.4355 -230.302 81.4355 -200.77 GPRESSURE: 49304500 -282.149 173.629 -290.836 -160.143 -51.5893 -23.3078 -303.588 136.153 -64.9304 PRESSAVG: 49304500 11.6111 115.624 -60.0018 115.624 32.108 -26.187 -60.0018 -26.187 15.0086 GPRESSAVG: 49304500 9.77155 114.701 -59.5737 115.845 30.6873 -25.8466 -61.9526 -26.6187 15.3273 TIMING: 49304500 CPU: 70683.1, 0.00836209/step Wall: 70683.1, 0.00836209/step, 1.61551 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49304500 1898.7252 10278.5656 6843.5445 100.9877 -67771.2524 -634.4896 0.0000 0.0000 21834.9408 -27448.9782 308.5606 -49283.9190 -27275.0976 309.4953 -136.9940 -132.8894 310622.9266 19.5759 18.5954 WRITING COORDINATES TO DCD FILE AT STEP 49305000 WRITING COORDINATES TO RESTART FILE AT STEP 49305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49305000 -671.865 -95.7287 -113.171 -95.7287 -179.011 -40.0095 -113.171 -40.0095 -389.733 GPRESSURE: 49305000 -589.634 -89.4743 -95.9445 -245.686 -178.086 69.8591 -77.2409 87.3441 -429.869 PRESSAVG: 49305000 1.35076 22.1083 -48.5529 22.1083 17.6846 -8.86111 -48.5529 -8.86111 0.301641 GPRESSAVG: 49305000 -0.458346 21.1817 -48.1979 23.1958 17.1836 -9.18114 -48.0893 -6.83996 2.5635 TIMING: 49305000 CPU: 70687.3, 0.00834726/step Wall: 70687.3, 0.00834726/step, 1.61149 hours remaining, 3852.460938 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: 49305000 1874.8303 10289.6047 6818.7630 84.3989 -67857.2622 -668.6084 0.0000 0.0000 22124.7972 -27333.4765 312.6567 -49458.2737 -27149.8652 310.2961 -413.5361 -399.1962 309523.5739 6.4457 6.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49305000 PRESSURE: 49305500 188.231 56.5684 35.1923 56.5684 334.261 220.015 35.1923 220.015 399.111 GPRESSURE: 49305500 253.724 89.3606 -171.999 -46.9308 375.33 133.777 132.47 249.048 317.992 PRESSAVG: 49305500 -38.8396 42.0187 -12.4121 42.0187 36.7659 25.7259 -12.4121 25.7259 -6.32177 GPRESSAVG: 49305500 -39.3205 43.3747 -14.057 42.4352 37.1254 24.6529 -10.1528 24.8103 -5.5578 TIMING: 49305500 CPU: 70691.5, 0.00832983/step Wall: 70691.5, 0.00832983/step, 1.60696 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49305500 1912.2977 10348.7548 6866.0178 75.3110 -67863.5317 -664.5587 0.0000 0.0000 21765.4920 -27560.2172 307.5792 -49325.7091 -27396.5701 309.7904 307.2012 315.6822 309589.3860 -2.7985 -2.5843 LDB: ============= START OF LOAD BALANCING ============== 70697 LDB: ============== END OF LOAD BALANCING =============== 70697 LDB: =============== DONE WITH MIGRATION ================ 70697 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70697.4 LDB: Largest compute 2960 load 0.039088 is 13.1% of average load 0.297663 LDB: Average compute 0.010233 is 3.4% of average load 0.297663 LDB: TIME 70697.4 LOAD: AVG 0.297663 MAX 0.317488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70697.4 LOAD: AVG 0.297663 MAX 0.317488 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70697.4 LOAD: AVG 0.297663 MAX 0.313796 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70697.4 LDB: =============== DONE WITH MIGRATION ================ 70697.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49306000 151.872 169.838 511.663 169.838 280.308 16.5103 511.663 16.5103 -374.492 GPRESSURE: 49306000 307.006 -27.535 448.132 118.72 225.853 45.1834 523.297 1.82299 -435.772 PRESSAVG: 49306000 19.0201 65.876 1.29918 65.876 -16.8607 69.9153 1.29918 69.9153 -3.10996 GPRESSAVG: 49306000 19.593 67.0799 1.47638 63.1441 -17.8419 70.7522 0.852125 71.9693 -3.77246 TIMING: 49306000 CPU: 70695.7, 0.00840342/step Wall: 70695.7, 0.00840342/step, 1.61999 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49306000 1856.4153 10404.8138 6803.9954 83.9568 -67719.8599 -617.7803 0.0000 0.0000 21940.6377 -27247.8212 310.0542 -49188.4588 -27073.7152 309.9312 19.2293 32.3624 310362.1812 -0.3168 -0.6738 PRESSURE: 49306500 -219.544 246.479 -20.906 246.479 -641.45 -127.497 -20.906 -127.497 488.89 GPRESSURE: 49306500 -171.807 333.674 -21.8107 232.553 -577.873 -152.143 -65.3678 -41.194 393.874 PRESSAVG: 49306500 64.9489 83.0138 -30.4354 83.0138 -42.5422 80.7801 -30.4354 80.7801 -15.2624 GPRESSAVG: 49306500 64.7074 83.913 -31.1729 84.9561 -41.5663 80.4049 -30.1603 81.2233 -15.1006 TIMING: 49306500 CPU: 70699.8, 0.00832366/step Wall: 70699.8, 0.00832366/step, 1.60346 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49306500 1891.7724 10462.2096 6805.1060 87.0774 -68067.0768 -455.5184 0.0000 0.0000 22072.9646 -27203.4651 311.9242 -49276.4297 -27030.4873 310.5786 -124.0349 -118.6020 311464.6132 2.3815 2.6801 PRESSURE: 49307000 103.921 91.9701 50.2226 91.9701 173.79 324.457 50.2226 324.457 -1035.8 GPRESSURE: 49307000 58.1411 127.119 86.9098 50.656 155.565 363.196 143.97 125.381 -932.568 PRESSAVG: 49307000 0.867296 128.81 -70.9874 128.81 -25.0086 49.9263 -70.9874 49.9263 -10.0147 GPRESSAVG: 49307000 1.02494 128.211 -70.5618 128.951 -24.085 50.5857 -69.1339 49.6024 -9.91888 TIMING: 49307000 CPU: 70704, 0.00833212/step Wall: 70704, 0.00833212/step, 1.60393 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49307000 1887.8773 10382.2538 6795.0084 85.3201 -67751.5239 -580.8586 0.0000 0.0000 22008.8419 -27173.0810 311.0181 -49181.9229 -27011.6254 311.0081 -252.6980 -239.6207 310877.7202 -11.3853 -10.9930 PRESSURE: 49307500 -305.932 428.353 -187.276 428.353 190.465 -256.734 -187.276 -256.734 -289.111 GPRESSURE: 49307500 -210.781 342.227 -124.612 395.822 82.6013 -243.776 -242.042 -221.69 -132.862 PRESSAVG: 49307500 -48.2802 109.488 -24.2726 109.488 -18.0691 10.0602 -24.2726 10.0602 -41.2256 GPRESSAVG: 49307500 -48.4434 111.918 -22.9673 110.619 -17.6227 8.43428 -25.233 11.4796 -40.3402 TIMING: 49307500 CPU: 70708.1, 0.00829746/step Wall: 70708.1, 0.00829745/step, 1.59611 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49307500 1906.5935 10327.5016 6771.9151 90.3793 -67614.4751 -539.0960 0.0000 0.0000 22071.2328 -26985.9489 311.8997 -49057.1817 -26815.5639 310.5361 -134.8594 -87.0137 311971.5947 -35.8583 -35.4687 LDB: ============= START OF LOAD BALANCING ============== 70710.4 LDB: ============== END OF LOAD BALANCING =============== 70710.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70710.4 LDB: ============= START OF LOAD BALANCING ============== 70710.7 LDB: Largest compute 143 load 0.037730 is 12.7% of average load 0.296956 LDB: Average compute 0.010200 is 3.4% of average load 0.296956 LDB: TIME 70710.7 LOAD: AVG 0.296956 MAX 0.320071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70710.7 LOAD: AVG 0.296956 MAX 0.320071 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70710.7 LOAD: AVG 0.296956 MAX 0.312256 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70710.7 LDB: =============== DONE WITH MIGRATION ================ 70710.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49308000 70.9013 210.19 43.6529 210.19 403.439 -14.3026 43.6529 -14.3026 26.0259 GPRESSURE: 49308000 230.112 111.051 5.69448 101.245 340.179 20.8771 49.6806 -100.938 20.1502 PRESSAVG: 49308000 12.4749 51.5667 -84.5749 51.5667 -3.23001 -2.09901 -84.5749 -2.09901 -32.8176 GPRESSAVG: 49308000 13.8763 52.2669 -83.6498 49.5221 -2.1901 -0.873287 -83.2207 -2.35892 -33.406 TIMING: 49308000 CPU: 70712.3, 0.00832909/step Wall: 70712.3, 0.00832909/step, 1.60104 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49308000 1871.3645 10365.2937 6785.4783 93.1002 -67666.7540 -531.8947 0.0000 0.0000 21812.6001 -27270.8118 308.2449 -49083.4119 -27097.1357 310.0311 166.7886 196.8137 311664.0837 -7.8576 -7.2399 PRESSURE: 49308500 172.38 -196.473 684.042 -196.473 -228.13 -144.636 684.042 -144.636 380.794 GPRESSURE: 49308500 235.665 -143.318 672.679 -301.477 -317.714 -81.6413 487.982 -271.163 411.124 PRESSAVG: 49308500 46.1009 49.4 42.0687 49.4 22.207 6.11106 42.0687 6.11106 -15.3445 GPRESSAVG: 49308500 46.2632 49.8348 42.2044 50.0787 22.4989 7.40846 41.7938 5.75782 -13.4984 TIMING: 49308500 CPU: 70716.5, 0.008338/step Wall: 70716.5, 0.008338/step, 1.60159 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49308500 1871.8039 10252.2919 6821.7274 86.8541 -67860.9905 -561.3712 0.0000 0.0000 22032.5109 -27357.1735 311.3525 -49389.6844 -27182.9999 309.4516 108.3478 109.6916 310132.9558 17.6544 18.4212 PRESSURE: 49309000 -95.3396 -60.8287 -231.193 -60.8287 -493.529 107.763 -231.193 107.763 -675.425 GPRESSURE: 49309000 -152.278 130.764 -303.233 1.43008 -386.642 252.208 -113.447 140.234 -627.561 PRESSAVG: 49309000 -0.390384 -0.319253 13.7698 -0.319253 35.0693 34.8212 13.7698 34.8212 9.22455 GPRESSAVG: 49309000 -0.741913 0.0466438 14.9137 0.285141 35.4182 35.3646 15.1351 36.2706 8.60621 TIMING: 49309000 CPU: 70720.7, 0.00837669/step Wall: 70720.7, 0.0083767/step, 1.60786 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49309000 1902.1174 10344.5414 6929.2817 78.3983 -67509.0225 -802.4977 0.0000 0.0000 21943.6020 -27113.5793 310.0961 -49057.1813 -26932.1771 310.6538 -421.4313 -388.8270 310486.2686 14.6345 14.4275 LDB: ============= START OF LOAD BALANCING ============== 70723.7 LDB: ============== END OF LOAD BALANCING =============== 70723.7 LDB: =============== DONE WITH MIGRATION ================ 70723.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70724.1 LDB: Largest compute 130 load 0.038588 is 13.0% of average load 0.297697 LDB: Average compute 0.010199 is 3.4% of average load 0.297697 LDB: TIME 70724.1 LOAD: AVG 0.297697 MAX 0.326772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70724.1 LOAD: AVG 0.297697 MAX 0.326772 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70724.1 LOAD: AVG 0.297697 MAX 0.313732 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70724.1 LDB: =============== DONE WITH MIGRATION ================ 70724.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49309500 229.325 108.316 -222.1 108.316 159.493 23.3551 -222.1 23.3551 515.382 GPRESSURE: 49309500 255.724 182.994 -216.428 214.447 291.089 -56.6607 -172.449 -90.4928 475.108 PRESSAVG: 49309500 -8.46628 27.2024 -50.1076 27.2024 22.8273 -26.7766 -50.1076 -26.7766 -16.1797 GPRESSAVG: 49309500 -7.81512 28.454 -50.7646 27.3217 23.5635 -27.1384 -50.4889 -26.6837 -17.0587 TIMING: 49309500 CPU: 70724.8, 0.0083817/step Wall: 70724.8, 0.0083817/step, 1.60766 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49309500 1828.8038 10322.9903 6760.8369 85.8649 -67996.9211 -323.4286 0.0000 0.0000 22286.5671 -27035.2867 314.9427 -49321.8539 -26861.2691 311.0997 301.4001 340.6402 310458.2425 -0.6062 -0.4368 WRITING COORDINATES TO DCD FILE AT STEP 49310000 WRITING COORDINATES TO RESTART FILE AT STEP 49310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49310000 527.899 -476.529 -134.263 -476.529 66.3244 -332.829 -134.263 -332.829 358.581 GPRESSURE: 49310000 505.963 -216.082 -147.744 -435.642 103.657 -247.798 -333.312 -221.358 489.573 PRESSAVG: 49310000 27.2612 76.0831 19.4844 76.0831 8.42958 -35.378 19.4844 -35.378 20.6835 GPRESSAVG: 49310000 26.1967 75.5979 20.0139 75.324 6.69212 -34.1855 21.1291 -35.9472 20.6596 TIMING: 49310000 CPU: 70729, 0.00836222/step Wall: 70729, 0.00836222/step, 1.60276 hours remaining, 3852.460938 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: 49310000 1895.3846 10274.9707 6822.5290 83.4067 -67840.2940 -554.7594 0.0000 0.0000 22016.6333 -27302.1291 311.1282 -49318.7624 -27122.2327 310.6140 317.6013 366.3979 310187.6252 18.7914 17.8495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49310000 PRESSURE: 49310500 -351.831 -155.438 -143.659 -155.438 -30.7743 187.959 -143.659 187.959 108.009 GPRESSURE: 49310500 -345.504 -8.35422 -150.323 -95.3298 -5.04096 120.866 -24.5279 21.152 95.1724 PRESSAVG: 49310500 -4.04713 39.787 -57.1861 39.787 -62.3019 14.156 -57.1861 14.156 -28.8778 GPRESSAVG: 49310500 -4.35951 39.9832 -56.0321 40.0423 -63.1327 14.9707 -56.6355 14.3959 -29.3402 TIMING: 49310500 CPU: 70733.2, 0.00836704/step Wall: 70733.2, 0.00836704/step, 1.60252 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49310500 1866.6925 10389.6340 6872.5111 86.9632 -67783.6603 -555.9582 0.0000 0.0000 22121.7249 -27002.0928 312.6133 -49123.8177 -26831.9619 310.4503 -91.5320 -85.1241 312304.0109 -31.7423 -32.2775 LDB: ============= START OF LOAD BALANCING ============== 70737.1 LDB: ============== END OF LOAD BALANCING =============== 70737.1 LDB: =============== DONE WITH MIGRATION ================ 70737.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70737.5 LDB: Largest compute 2950 load 0.036624 is 12.4% of average load 0.296108 LDB: Average compute 0.010167 is 3.4% of average load 0.296108 LDB: TIME 70737.5 LOAD: AVG 0.296108 MAX 0.324365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70737.5 LOAD: AVG 0.296108 MAX 0.324365 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70737.5 LOAD: AVG 0.296108 MAX 0.312297 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70737.5 LDB: =============== DONE WITH MIGRATION ================ 70737.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49311000 788.527 18.143 183.322 18.143 -241.138 -528.13 183.322 -528.13 155.422 GPRESSURE: 49311000 575.747 166.46 199.836 -206.548 -24.1459 -204.808 60.7065 -334.634 137.073 PRESSAVG: 49311000 -1.68593 9.45221 -47.2127 9.45221 -51.3869 27.753 -47.2127 27.753 -8.64738 GPRESSAVG: 49311000 0.0739556 8.52751 -45.8522 10.565 -52.0187 28.3463 -47.5557 28.9373 -7.7056 TIMING: 49311000 CPU: 70737.4, 0.00840545/step Wall: 70737.4, 0.00840545/step, 1.60871 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49311000 1911.9730 10221.0858 6859.1256 98.8225 -67406.1366 -656.5997 0.0000 0.0000 21965.5277 -27006.2017 310.4060 -48971.7294 -26845.1980 311.6640 234.2704 229.5581 311706.5476 -20.5734 -19.8834 PRESSURE: 49311500 -157.983 -71.6247 -307.074 -71.6247 246.575 199.624 -307.074 199.624 -227.31 GPRESSURE: 49311500 -326.677 170.57 -330.904 -103.656 399.803 214.28 -317.67 164.471 -116.899 PRESSAVG: 49311500 -41.3839 15.9499 19.874 15.9499 85.2727 34.3116 19.874 34.3116 -40.6231 GPRESSAVG: 49311500 -41.3195 17.3928 20.5918 15.6583 85.2348 34.8469 20.2993 33.3413 -39.2969 TIMING: 49311500 CPU: 70741.6, 0.00835541/step Wall: 70741.6, 0.00835541/step, 1.59797 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49311500 1883.8526 10427.9971 6886.0114 78.1461 -67561.3897 -630.7365 0.0000 0.0000 22055.3774 -26860.7417 311.6757 -48916.1190 -26698.5248 310.6611 -46.2396 -14.5913 311858.5520 1.0886 1.5394 PRESSURE: 49312000 -360.14 380.417 -262.764 380.417 -193.357 176.384 -262.764 176.384 -431.508 GPRESSURE: 49312000 -331.295 272.877 -354.41 252.127 -175.378 249.927 -421.163 63.9172 -506.267 PRESSAVG: 49312000 -0.214451 28.1812 -7.89044 28.1812 53.9349 62.491 -7.89044 62.491 16.5837 GPRESSAVG: 49312000 1.71086 27.1415 -5.91617 26.4354 56.628 62.7856 -5.35686 61.9858 15.5883 TIMING: 49312000 CPU: 70745.8, 0.00842336/step Wall: 70745.8, 0.00842336/step, 1.6098 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49312000 1884.2838 10424.7711 6782.7835 76.2130 -67320.9379 -787.0439 0.0000 0.0000 22275.5783 -26664.3520 314.7874 -48939.9303 -26497.6255 313.0938 -328.3350 -337.6465 310864.7340 23.4347 24.6424 LDB: ============= START OF LOAD BALANCING ============== 70750.5 LDB: ============== END OF LOAD BALANCING =============== 70750.5 LDB: =============== DONE WITH MIGRATION ================ 70750.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70750.9 LDB: Largest compute 2950 load 0.040346 is 13.6% of average load 0.297258 LDB: Average compute 0.010201 is 3.4% of average load 0.297258 LDB: TIME 70750.9 LOAD: AVG 0.297258 MAX 0.319242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70750.9 LOAD: AVG 0.297258 MAX 0.319242 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70750.9 LOAD: AVG 0.297258 MAX 0.313088 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70750.9 LDB: =============== DONE WITH MIGRATION ================ 70750.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49312500 234.052 -296.151 280.935 -296.151 -466.397 -107.392 280.935 -107.392 -505.142 GPRESSURE: 49312500 256.463 -493.53 281.373 -312.436 -461.13 -172.28 173.802 -7.34111 -470.632 PRESSAVG: 49312500 15.989 89.225 -5.44481 89.225 -3.51602 53.2178 -5.44481 53.2178 2.40956 GPRESSAVG: 49312500 16.4418 89.105 -5.64674 90.1475 -4.41162 54.797 -8.67236 53.2673 1.26902 TIMING: 49312500 CPU: 70750, 0.00838729/step Wall: 70750, 0.00838729/step, 1.60174 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49312500 1917.3072 10372.6439 6817.1212 82.3353 -67461.5079 -740.3641 0.0000 0.0000 21831.8062 -27180.6582 308.5163 -49012.4644 -27012.8244 310.7794 -245.8289 -225.0998 312002.9680 4.9609 4.4331 PRESSURE: 49313000 -848.898 -91.454 187.771 -91.454 -135.236 -395.572 187.771 -395.572 299.462 GPRESSURE: 49313000 -741.217 -54.353 230.276 -34.52 -102.724 -374.247 212.518 -171.713 222.572 PRESSAVG: 49313000 -28.8247 49.1233 67.4424 49.1233 -5.60645 32.5205 67.4424 32.5205 22.7271 GPRESSAVG: 49313000 -28.2858 51.1104 69.1864 49.8743 -7.17356 32.8979 69.6116 33.0012 22.7767 TIMING: 49313000 CPU: 70754.2, 0.00830106/step Wall: 70754.2, 0.00830106/step, 1.58412 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49313000 1876.7983 10379.9807 6829.3562 85.1236 -67542.7913 -773.7239 0.0000 0.0000 22013.8553 -27131.4011 311.0889 -49145.2564 -26966.7573 310.7077 -228.2243 -207.1230 312015.7828 -3.9014 -4.2276 PRESSURE: 49313500 -599.814 238.741 -97.1867 238.741 -340.6 -112.594 -97.1867 -112.594 408.242 GPRESSURE: 49313500 -591.926 87.4712 -112.936 366.498 -287.507 -185.15 207.713 -224.255 397.45 PRESSAVG: 49313500 -50.94 65.8877 -7.25838 65.8877 91.3265 24.5565 -7.25838 24.5565 13.4752 GPRESSAVG: 49313500 -49.1486 65.2328 -7.30847 65.0803 88.6567 23.7968 -7.3881 23.1295 13.2386 TIMING: 49313500 CPU: 70758.3, 0.00837342/step Wall: 70758.3, 0.00837342/step, 1.59676 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49313500 1874.5228 10309.7392 6778.8291 74.6609 -67957.3095 -570.1732 0.0000 0.0000 22219.1352 -27270.5954 313.9898 -49489.7307 -27094.5723 310.6209 -177.3910 -160.6610 310230.8494 17.9539 17.5822 LDB: ============= START OF LOAD BALANCING ============== 70763.9 LDB: ============== END OF LOAD BALANCING =============== 70763.9 LDB: =============== DONE WITH MIGRATION ================ 70763.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70764.3 LDB: Largest compute 2940 load 0.039105 is 13.1% of average load 0.297755 LDB: Average compute 0.010249 is 3.4% of average load 0.297755 LDB: TIME 70764.3 LOAD: AVG 0.297755 MAX 0.323066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70764.3 LOAD: AVG 0.297755 MAX 0.323066 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70764.3 LOAD: AVG 0.297755 MAX 0.313607 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70764.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70764.3 PRESSURE: 49314000 -1141.8 32.9568 -72.5545 32.9568 -270.909 -9.59764 -72.5545 -9.59764 20.4954 GPRESSURE: 49314000 -1050.07 392.128 -51.2266 -79.8319 -357.602 -162.097 -116.63 -172.656 38.7276 PRESSAVG: 49314000 30.1274 1.17795 -1.27025 1.17795 -11.6391 23.374 -1.27025 23.374 19.1403 GPRESSAVG: 49314000 29.8843 -0.013211 -0.495176 0.891424 -10.4491 23.5006 0.497388 22.7612 18.4741 TIMING: 49314000 CPU: 70762.5, 0.00841002/step Wall: 70762.5, 0.00841002/step, 1.60258 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49314000 1900.9741 10333.7209 6814.5063 82.2900 -67302.1861 -946.5686 0.0000 0.0000 21789.4625 -27327.8009 307.9179 -49117.2635 -27159.4554 309.9182 -464.0712 -456.3141 310098.5671 12.5429 12.6365 PRESSURE: 49314500 -433.518 191.495 164.702 191.495 220.526 57.3347 164.702 57.3347 27.6336 GPRESSURE: 49314500 -402.266 376.619 217.037 26.6599 349.325 65.5579 43.2839 -98.7137 -89.2904 PRESSAVG: 49314500 -8.28891 9.21705 -86.7386 9.21705 69.05 40.7564 -86.7386 40.7564 16.5815 GPRESSAVG: 49314500 -7.68122 8.89313 -88.208 7.63725 66.7668 42.6767 -90.2818 38.8679 16.4123 TIMING: 49314500 CPU: 70766.7, 0.00833806/step Wall: 70766.7, 0.00833806/step, 1.58771 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49314500 1871.7278 10280.1856 6835.6272 88.1404 -67627.0435 -697.4357 0.0000 0.0000 21849.9058 -27398.8923 308.7721 -49248.7981 -27221.8032 309.2478 -61.7862 -47.4104 311786.8363 25.7809 25.1660 WRITING COORDINATES TO DCD FILE AT STEP 49315000 WRITING COORDINATES TO RESTART FILE AT STEP 49315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49315000 -346.198 -162.235 -306.979 -162.235 -219.846 -286.703 -306.979 -286.703 250.195 GPRESSURE: 49315000 -249.219 -176.247 -207.596 -273.425 -203.459 -352.12 -331.693 -125.264 154.963 PRESSAVG: 49315000 33.3438 -25.3752 -69.9237 -25.3752 -42.7116 39.0907 -69.9237 39.0907 11.4443 GPRESSAVG: 49315000 32.6902 -23.9095 -68.7229 -23.9191 -42.6101 39.6103 -66.2476 38.9862 11.6146 TIMING: 49315000 CPU: 70770.9, 0.0083682/step Wall: 70770.9, 0.0083682/step, 1.59228 hours remaining, 3852.460938 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: 49315000 1848.3437 10324.7454 6814.4698 91.8405 -67935.4609 -541.4677 0.0000 0.0000 21956.8069 -27440.7224 310.2827 -49397.5293 -27269.3762 309.3184 -105.2829 -99.2381 310991.0896 0.6922 0.5649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49315000 PRESSURE: 49315500 216.174 -181.011 -140.171 -181.011 399.16 45.5257 -140.171 45.5257 73.4676 GPRESSURE: 49315500 153.428 -279.611 -46.0457 -64.136 459.565 -18.255 -264.354 -126.643 94.4617 PRESSAVG: 49315500 51.6259 45.7141 -39.9537 45.7141 -51.0641 -17.79 -39.9537 -17.79 17.9627 GPRESSAVG: 49315500 50.4562 46.6633 -40.8884 46.0457 -49.2519 -19.611 -38.2353 -18.0055 18.7884 TIMING: 49315500 CPU: 70775.1, 0.00835098/step Wall: 70775.1, 0.00835098/step, 1.58785 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49315500 1850.0650 10371.8422 6822.3202 74.8395 -67740.3326 -727.6158 0.0000 0.0000 21815.5944 -27533.2871 308.2872 -49348.8815 -27371.2671 308.4050 229.6006 235.8184 310726.0379 6.1748 6.6642 LDB: ============= START OF LOAD BALANCING ============== 70777.3 LDB: ============== END OF LOAD BALANCING =============== 70777.3 LDB: =============== DONE WITH MIGRATION ================ 70777.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70777.6 LDB: Largest compute 137 load 0.039036 is 13.1% of average load 0.297303 LDB: Average compute 0.010223 is 3.4% of average load 0.297303 LDB: TIME 70777.6 LOAD: AVG 0.297303 MAX 0.318556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70777.6 LOAD: AVG 0.297303 MAX 0.318556 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70777.6 LOAD: AVG 0.297303 MAX 0.31262 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70777.6 LDB: =============== DONE WITH MIGRATION ================ 70777.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49316000 -219.476 -398.082 158.177 -398.082 -439.482 -102.423 158.177 -102.423 -449.963 GPRESSURE: 49316000 -222.188 -261.287 265.463 -294.009 -380.214 80.6169 54.2159 -290.744 -459.599 PRESSAVG: 49316000 45.4556 5.26541 -9.07835 5.26541 -6.78487 11.0768 -9.07835 11.0768 18.4456 GPRESSAVG: 49316000 43.075 7.08886 -10.3808 5.05443 -6.02872 8.56085 -10.6608 13.4101 17.9616 TIMING: 49316000 CPU: 70779.3, 0.00837077/step Wall: 70779.3, 0.00837077/step, 1.59045 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49316000 1959.9266 10401.6729 6854.2836 80.6391 -67774.7113 -723.1627 0.0000 0.0000 22002.8167 -27198.5350 310.9329 -49201.3517 -27033.6185 309.5053 -369.6405 -354.0005 312202.2571 19.0388 18.3359 PRESSURE: 49316500 -100.695 43.611 -67.2797 43.611 44.2445 -279.121 -67.2797 -279.121 290.084 GPRESSURE: 49316500 -43.8388 4.62448 -248.552 27.3923 119.144 -203.362 61.6983 -71.9748 249.783 PRESSAVG: 49316500 1.32657 -37.9385 -6.33154 -37.9385 -22.2344 -34.2085 -6.33154 -34.2085 -2.59137 GPRESSAVG: 49316500 0.949365 -40.5477 -7.48024 -37.7319 -22.3423 -34.6217 -5.65568 -33.9491 -0.438635 TIMING: 49316500 CPU: 70783.4, 0.00833089/step Wall: 70783.4, 0.00833089/step, 1.58171 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49316500 1905.9006 10459.9934 6829.3730 81.3031 -67878.2620 -548.3074 0.0000 0.0000 21827.9503 -27322.0490 308.4618 -49149.9993 -27151.7339 310.5385 77.8781 108.3626 309850.1097 -7.8331 -7.2772 PRESSURE: 49317000 268.581 -295.032 -404.913 -295.032 165.445 -2.45371 -404.913 -2.45371 -10.7189 GPRESSURE: 49317000 473.458 -247.772 -491.769 -252.3 180.314 -91.7967 -280.317 -187.264 -111.169 PRESSAVG: 49317000 47.6104 23.4297 -106.081 23.4297 -67.569 -67.1043 -106.081 -67.1043 -20.3476 GPRESSAVG: 49317000 48.0268 24.2762 -105.52 24.4406 -66.8374 -67.5547 -106.637 -69.8535 -21.3427 TIMING: 49317000 CPU: 70787.6, 0.00830562/step Wall: 70787.6, 0.00830563/step, 1.57576 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49317000 1876.3194 10164.4058 6859.8462 85.9552 -67675.6469 -649.2632 0.0000 0.0000 21783.1566 -27555.2269 307.8288 -49338.3835 -27385.3788 308.6542 141.1023 180.8679 309744.7782 -13.4354 -13.3844 LDB: ============= START OF LOAD BALANCING ============== 70790.6 LDB: ============== END OF LOAD BALANCING =============== 70790.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70790.6 LDB: ============= START OF LOAD BALANCING ============== 70791 LDB: Largest compute 2950 load 0.041130 is 13.8% of average load 0.297480 LDB: Average compute 0.010237 is 3.4% of average load 0.297480 LDB: TIME 70791 LOAD: AVG 0.29748 MAX 0.323159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70791 LOAD: AVG 0.29748 MAX 0.323159 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70791 LOAD: AVG 0.29748 MAX 0.313594 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70791 LDB: =============== DONE WITH MIGRATION ================ 70791 Info: useSync: 1 useProxySync: 0 PRESSURE: 49317500 272.392 287.631 -604.596 287.631 -103.606 -16.4023 -604.596 -16.4023 -176.904 GPRESSURE: 49317500 136.218 90.7733 -577.54 327.306 40.9819 39.8581 -421.633 41.5478 -99.1274 PRESSAVG: 49317500 -36.1222 17.4371 -53.2418 17.4371 -48.8714 -34.993 -53.2418 -34.993 -4.26768 GPRESSAVG: 49317500 -35.0003 16.3004 -53.4742 18.8531 -48.6152 -33.8249 -52.5117 -36.4994 -6.02835 TIMING: 49317500 CPU: 70791.8, 0.00839939/step Wall: 70791.8, 0.00839939/step, 1.59238 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49317500 1816.8356 10263.4930 6800.4022 90.3620 -67553.2428 -761.3473 0.0000 0.0000 21969.1709 -27374.3265 310.4574 -49343.4975 -27200.6204 308.1116 -2.7061 26.0240 310662.6207 -29.7537 -29.8813 PRESSURE: 49318000 5.49483 3.63554 -188.161 3.63554 -288.768 371.595 -188.161 371.595 543.931 GPRESSURE: 49318000 149.927 56.5548 -246.871 -19.0282 -252.296 233.098 -98.9232 379.669 453.761 PRESSAVG: 49318000 -7.5856 42.3461 -6.87247 42.3461 101.484 -8.12618 -6.87247 -8.12618 20.4903 GPRESSAVG: 49318000 -6.96878 43.7854 -7.83835 43.1265 99.1355 -9.05765 -7.40379 -5.18995 18.8467 TIMING: 49318000 CPU: 70796, 0.00840606/step Wall: 70796, 0.00840606/step, 1.59248 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49318000 1899.4870 10310.0649 6870.6491 89.0777 -67737.8875 -661.4908 0.0000 0.0000 21655.1756 -27574.9240 306.0202 -49230.0995 -27408.1208 309.3357 86.8859 117.1308 311145.8340 38.1296 37.0045 PRESSURE: 49318500 -193.696 92.5513 -354.111 92.5513 120.502 -127.361 -354.111 -127.361 462.691 GPRESSURE: 49318500 -137.785 105.261 -358.441 365.905 120.176 -56.918 -239.249 -78.2632 426.18 PRESSAVG: 49318500 33.1251 23.9781 -0.56197 23.9781 -21.6055 -4.48233 -0.56197 -4.48233 -29.5012 GPRESSAVG: 49318500 33.6735 22.7928 0.947056 22.6575 -23.5648 -4.28117 -0.520491 -4.22179 -29.2607 TIMING: 49318500 CPU: 70800.2, 0.00837789/step Wall: 70800.2, 0.00837789/step, 1.58598 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49318500 1829.5145 10279.6368 6886.0370 85.3451 -67591.5151 -692.5611 0.0000 0.0000 21935.9537 -27267.5890 309.9880 -49203.5427 -27087.9748 308.6183 129.8323 136.1904 311783.7407 -5.9939 -6.3840 LDB: ============= START OF LOAD BALANCING ============== 70804.1 LDB: ============== END OF LOAD BALANCING =============== 70804.1 LDB: =============== DONE WITH MIGRATION ================ 70804.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70804.4 LDB: Largest compute 2960 load 0.040271 is 13.6% of average load 0.296280 LDB: Average compute 0.010188 is 3.4% of average load 0.296280 LDB: TIME 70804.4 LOAD: AVG 0.29628 MAX 0.324237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70804.4 LOAD: AVG 0.29628 MAX 0.324237 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70804.4 LOAD: AVG 0.29628 MAX 0.31227 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70804.4 LDB: =============== DONE WITH MIGRATION ================ 70804.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49319000 89.2672 -269.394 459.215 -269.394 38.4853 -247.377 459.215 -247.377 297.677 GPRESSURE: 49319000 198.658 -301.682 415.744 -81.5988 31.2435 -207.166 354.104 -150.606 235.672 PRESSAVG: 49319000 -32.7364 50.925 2.59903 50.925 39.6183 0.476358 2.59903 0.476358 -8.70215 GPRESSAVG: 49319000 -30.4579 49.6478 1.10577 51.1917 41.4359 0.677352 1.2461 -2.15445 -9.5494 TIMING: 49319000 CPU: 70804.4, 0.00839159/step Wall: 70804.4, 0.00839159/step, 1.58741 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49319000 1859.0850 10340.7436 6826.3976 90.9268 -67503.7328 -698.5792 0.0000 0.0000 21921.7564 -27163.4027 309.7874 -49085.1591 -26987.5217 310.4893 141.8097 155.1911 311955.6944 -0.6067 0.4762 PRESSURE: 49319500 -591.391 -163.008 191.852 -163.008 310.275 188.723 191.852 188.723 -374.327 GPRESSURE: 49319500 -261.09 -283.725 27.6264 -241.494 12.635 199.351 -12.1889 232.684 -310.87 PRESSAVG: 49319500 7.92763 40.5124 -20.8669 40.5124 43.7753 -11.9042 -20.8669 -11.9042 21.3033 GPRESSAVG: 49319500 8.28187 42.6745 -19.4727 39.7365 43.3028 -12.0249 -22.0086 -11.3718 23.7111 TIMING: 49319500 CPU: 70808.5, 0.00833888/step Wall: 70808.5, 0.00833888/step, 1.57628 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49319500 1945.4275 10392.3314 6932.5867 73.8321 -68092.3150 -390.2864 0.0000 0.0000 22153.1615 -26985.2622 313.0575 -49138.4237 -26817.4405 311.2034 -218.4808 -186.4416 311213.1982 24.3354 25.0986 WRITING COORDINATES TO DCD FILE AT STEP 49320000 WRITING COORDINATES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49320000 327.646 -7.44849 -262.331 -7.44849 -408.974 352.653 -262.331 352.653 -764.043 GPRESSURE: 49320000 420.518 -163.49 -172.362 149.145 -371.188 322.739 -373.086 365.087 -815.026 PRESSAVG: 49320000 26.5316 27.3356 19.1897 27.3356 8.24678 22.2586 19.1897 22.2586 -8.7928 GPRESSAVG: 49320000 26.1435 26.6293 20.6576 25.394 10.0022 21.2059 19.9634 23.8232 -9.00118 TIMING: 49320000 CPU: 70812.7, 0.00840755/step Wall: 70812.7, 0.00840755/step, 1.58809 hours remaining, 3852.460938 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: 49320000 1877.3494 10304.7570 6892.9442 87.2313 -67596.2610 -814.8037 0.0000 0.0000 21769.7755 -27479.0073 307.6397 -49248.7828 -27307.5495 310.0186 -281.7903 -255.2321 310359.5011 8.6618 9.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49320000 LDB: ============= START OF LOAD BALANCING ============== 70817.5 LDB: ============== END OF LOAD BALANCING =============== 70817.5 LDB: =============== DONE WITH MIGRATION ================ 70817.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70817.8 LDB: Largest compute 2959 load 0.037232 is 12.6% of average load 0.296166 LDB: Average compute 0.010175 is 3.4% of average load 0.296166 LDB: TIME 70817.8 LOAD: AVG 0.296166 MAX 0.321309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70817.8 LOAD: AVG 0.296166 MAX 0.321309 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70817.8 LOAD: AVG 0.296166 MAX 0.312112 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70817.8 LDB: =============== DONE WITH MIGRATION ================ 70817.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49320500 -84.6743 21.9156 69.3311 21.9156 -68.6983 463.881 69.3311 463.881 -494.797 GPRESSURE: 49320500 20.3109 35.8758 -9.22394 -187.687 -44.6071 475.763 -74.6423 324.377 -507.091 PRESSAVG: 49320500 -12.3174 -10.2956 -6.56104 -10.2956 27.6136 39.2055 -6.56104 39.2055 -9.15876 GPRESSAVG: 49320500 -10.4955 -13.0262 -6.80893 -8.18555 27.0025 40.5905 -7.34122 36.4549 -8.90197 TIMING: 49320500 CPU: 70816.9, 0.00837957/step Wall: 70816.9, 0.00837957/step, 1.58164 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49320500 1925.7656 10332.6600 6870.8897 74.2699 -67407.2002 -816.5341 0.0000 0.0000 21908.4718 -27111.6773 309.5997 -49020.1491 -26936.9847 310.0517 -216.0565 -177.1290 310254.5954 2.0458 2.5350 PRESSURE: 49321000 -399.622 16.4692 -66.9465 16.4692 -696.624 80.7008 -66.9465 80.7008 -959.322 GPRESSURE: 49321000 -397.016 66.8707 54.7652 -82.7896 -576.36 -155.107 -106.438 308.045 -1062.83 PRESSAVG: 49321000 33.6779 -36.7319 36.3819 -36.7319 38.8008 -19.7014 36.3819 -19.7014 21.9857 GPRESSAVG: 49321000 33.8614 -36.2763 35.6009 -38.2057 38.9444 -20.8801 36.3751 -18.2518 21.9763 TIMING: 49321000 CPU: 70821.1, 0.00834686/step Wall: 70821.1, 0.00834686/step, 1.57431 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49321000 1935.5596 10459.7858 6889.1650 81.8600 -67466.2985 -964.9228 0.0000 0.0000 21912.0333 -27152.8175 309.6500 -49064.8508 -26977.2140 309.6376 -685.1892 -678.7369 310804.6049 31.4881 31.5940 PRESSURE: 49321500 -273.028 -431.047 -170.224 -431.047 -794.668 -114.624 -170.224 -114.624 -291.076 GPRESSURE: 49321500 -357.33 -358.266 -55.9612 -603.157 -731.746 -114.851 -59.7754 -53.286 -326.738 PRESSAVG: 49321500 75.198 18.8715 -60.7132 18.8715 -31.9012 -34.0561 -60.7132 -34.0561 -10.4689 GPRESSAVG: 49321500 76.1158 16.4208 -60.4872 17.6047 -32.1064 -34.7111 -59.6003 -34.1185 -11.0666 TIMING: 49321500 CPU: 70825.3, 0.00837182/step Wall: 70825.3, 0.00837182/step, 1.57785 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49321500 1888.1454 10356.8766 6884.7084 84.7330 -67740.7699 -725.1009 0.0000 0.0000 21810.3427 -27441.0647 308.2130 -49251.4073 -27279.5653 310.0890 -452.9239 -471.9380 309206.6250 10.9426 10.9809 LDB: ============= START OF LOAD BALANCING ============== 70830.9 LDB: ============== END OF LOAD BALANCING =============== 70830.9 LDB: =============== DONE WITH MIGRATION ================ 70830.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70831.2 LDB: Largest compute 3203 load 0.037971 is 12.8% of average load 0.297714 LDB: Average compute 0.010244 is 3.4% of average load 0.297714 LDB: TIME 70831.2 LOAD: AVG 0.297714 MAX 0.319918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70831.2 LOAD: AVG 0.297714 MAX 0.319918 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70831.2 LOAD: AVG 0.297714 MAX 0.313704 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70831.2 LDB: =============== DONE WITH MIGRATION ================ 70831.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49322000 239.382 90.0555 -22.1639 90.0555 -15.7378 265.885 -22.1639 265.885 435.688 GPRESSURE: 49322000 130.307 115.734 -13.1944 -98.5251 147.369 291.744 182.428 251.752 476.964 PRESSAVG: 49322000 14.1497 -15.0888 26.557 -15.0888 3.20951 -44.0689 26.557 -44.0689 28.5552 GPRESSAVG: 49322000 14.2673 -17.3727 27.1775 -14.4419 2.10846 -44.4303 25.0157 -43.041 29.5743 TIMING: 49322000 CPU: 70829.5, 0.00841314/step Wall: 70829.5, 0.00841315/step, 1.58448 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49322000 1926.1376 10410.8294 6837.7465 81.3054 -67456.9298 -712.6386 0.0000 0.0000 21877.9217 -27035.6278 309.1680 -48913.5495 -26866.4824 311.0407 219.7775 251.5464 310781.3921 15.3048 15.3167 PRESSURE: 49322500 -367.257 -58.9234 86.2654 -58.9234 -175.307 83.3084 86.2654 83.3084 -792.015 GPRESSURE: 49322500 -387.59 -105.541 189.109 -289.05 -59.7274 189.917 -22.1353 67.1389 -794.602 PRESSAVG: 49322500 -19.5031 -13.4768 41.7752 -13.4768 34.404 -38.3091 41.7752 -38.3091 -1.47628 GPRESSAVG: 49322500 -19.5804 -12.8971 40.825 -16.9929 33.8853 -37.03 43.4259 -39.9421 -1.69755 TIMING: 49322500 CPU: 70833.7, 0.00833163/step Wall: 70833.7, 0.00833163/step, 1.56797 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49322500 1966.8232 10414.0649 6885.5432 82.5643 -67751.7870 -544.0942 0.0000 0.0000 21976.9558 -26969.9300 310.5675 -48946.8857 -26795.7507 310.6339 -444.8599 -413.9733 311719.8695 4.4749 4.2024 PRESSURE: 49323000 -157.312 74.4341 70.1185 74.4341 -384.955 62.8743 70.1185 62.8743 -407.146 GPRESSURE: 49323000 26.0361 52.62 -52.2752 160.17 -380.787 174.532 240.532 4.98561 -555.471 PRESSAVG: 49323000 22.9362 1.74605 2.32801 1.74605 -10.7887 -46.4067 2.32801 -46.4067 11.49 GPRESSAVG: 49323000 21.8292 0.887513 2.0954 0.674149 -9.10752 -47.0808 1.67696 -44.4708 11.3465 TIMING: 49323000 CPU: 70837.8, 0.00835098/step Wall: 70837.8, 0.00835098/step, 1.57045 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49323000 1901.9946 10412.1546 6820.8779 82.4764 -67860.8456 -622.3438 0.0000 0.0000 22023.5170 -27242.1688 311.2254 -49265.6858 -27072.4056 310.8042 -316.4711 -303.4071 309979.5562 7.8791 8.0228 PRESSURE: 49323500 -703.276 -215.451 -75.1402 -215.451 -543.323 8.8646 -75.1402 8.8646 -251.685 GPRESSURE: 49323500 -575.119 -324.207 -60.6298 -157.053 -576.52 78.5201 -53.1008 -90.3479 -321.024 PRESSAVG: 49323500 70.3781 -53.114 -9.00727 -53.114 -66.0864 -62.4665 -9.00727 -62.4665 -28.253 GPRESSAVG: 49323500 70.2381 -52.1144 -9.48374 -54.5023 -65.272 -63.1933 -9.46427 -59.7946 -28.6932 TIMING: 49323500 CPU: 70842, 0.00832945/step Wall: 70842, 0.00832945/step, 1.56524 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49323500 1874.9415 10401.9418 6882.5334 87.9696 -67831.0496 -644.1618 0.0000 0.0000 22216.0027 -27011.8224 313.9456 -49227.8252 -26837.3520 311.2965 -499.4283 -490.8873 310827.4442 -7.9871 -7.9090 LDB: ============= START OF LOAD BALANCING ============== 70844.2 LDB: ============== END OF LOAD BALANCING =============== 70844.2 LDB: =============== DONE WITH MIGRATION ================ 70844.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70844.6 LDB: Largest compute 2942 load 0.037686 is 12.7% of average load 0.296783 LDB: Average compute 0.010225 is 3.4% of average load 0.296783 LDB: TIME 70844.6 LOAD: AVG 0.296783 MAX 0.315016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70844.6 LOAD: AVG 0.296783 MAX 0.315016 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70844.6 LOAD: AVG 0.296783 MAX 0.312928 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70844.6 LDB: =============== DONE WITH MIGRATION ================ 70844.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49324000 145.194 -344.595 176.27 -344.595 -9.66671 -250.945 176.27 -250.945 287.821 GPRESSURE: 49324000 196.584 -338.857 176.962 -304.979 -16.221 -233.368 63.6026 -137.923 264.616 PRESSAVG: 49324000 42.5008 -0.43255 -6.0563 -0.43255 -19.9639 -37.0708 -6.0563 -37.0708 -7.07975 GPRESSAVG: 49324000 42.04 -2.55737 -6.21666 -0.39114 -19.0253 -34.8507 -6.76562 -37.511 -6.80284 TIMING: 49324000 CPU: 70846.2, 0.00840619/step Wall: 70846.2, 0.00840619/step, 1.5785 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49324000 1865.8532 10491.2484 6877.7879 71.3250 -67842.5608 -521.8698 0.0000 0.0000 21877.8363 -27180.3797 309.1668 -49058.2160 -27006.8555 310.9055 141.1160 148.3266 310427.4637 5.1524 5.4040 PRESSURE: 49324500 -71.8737 47.7909 -223.228 47.7909 -232.788 -254.669 -223.228 -254.669 409.065 GPRESSURE: 49324500 -40.3069 -101.457 -261.726 112.567 -317.52 -218.412 -50.5045 -249.856 493.25 PRESSAVG: 49324500 23.7274 32.8965 -1.48845 32.8965 30.2353 -62.4602 -1.48845 -62.4602 22.1715 GPRESSAVG: 49324500 20.7294 33.0668 -2.72032 31.0309 30.7874 -62.4018 -0.648242 -62.6428 22.9161 TIMING: 49324500 CPU: 70850.4, 0.00832076/step Wall: 70850.4, 0.00832076/step, 1.5613 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49324500 1847.2582 10334.2628 6901.6952 88.6057 -67657.2458 -660.3090 0.0000 0.0000 21817.1165 -27328.6164 308.3087 -49145.7329 -27163.8861 311.3526 34.8010 45.1413 311007.0646 25.3781 24.8110 WRITING COORDINATES TO DCD FILE AT STEP 49325000 WRITING COORDINATES TO RESTART FILE AT STEP 49325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49325000 365.944 304.583 -10.3188 304.583 340.211 -161.986 -10.3188 -161.986 340.394 GPRESSURE: 49325000 446.495 284.895 -94.626 259.024 367.166 -268.575 30.0289 -102.623 296.731 PRESSAVG: 49325000 25.2859 47.9878 4.13182 47.9878 -64.4326 -36.3582 4.13182 -36.3582 -1.65869 GPRESSAVG: 49325000 25.7196 47.0165 6.12713 47.9056 -63.5319 -38.0625 5.66649 -37.1071 -2.63164 TIMING: 49325000 CPU: 70854.5, 0.00833639/step Wall: 70854.5, 0.00833639/step, 1.56307 hours remaining, 3852.460938 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: 49325000 1867.8249 10367.0372 6872.6267 84.0509 -67511.4400 -735.1950 0.0000 0.0000 21940.8620 -27114.2335 310.0574 -49055.0954 -26935.5871 309.7031 348.8498 370.1309 311688.0571 -13.6018 -13.4813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49325000 LDB: ============= START OF LOAD BALANCING ============== 70857.6 LDB: ============== END OF LOAD BALANCING =============== 70857.6 LDB: =============== DONE WITH MIGRATION ================ 70857.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70857.9 LDB: Largest compute 754 load 0.039547 is 13.4% of average load 0.296136 LDB: Average compute 0.010199 is 3.4% of average load 0.296136 LDB: TIME 70857.9 LOAD: AVG 0.296136 MAX 0.322717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70857.9 LOAD: AVG 0.296136 MAX 0.322717 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70857.9 LOAD: AVG 0.296136 MAX 0.312128 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70857.9 LDB: =============== DONE WITH MIGRATION ================ 70857.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49325500 -13.3721 190.054 47.5351 190.054 -369.35 69.7325 47.5351 69.7325 278.029 GPRESSURE: 49325500 58.4104 1.64295 157.717 -80.0272 -327.793 -28.3963 19.1807 22.0331 273.22 PRESSAVG: 49325500 42.1396 -78.338 -22.2127 -78.338 -64.6128 -13.1633 -22.2127 -13.1633 6.58841 GPRESSAVG: 49325500 42.5782 -79.0178 -22.8731 -78.8543 -66.2299 -11.1824 -20.658 -12.9647 7.65716 TIMING: 49325500 CPU: 70858.7, 0.00832638/step Wall: 70858.7, 0.00832638/step, 1.56004 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49325500 1858.8565 10348.8833 6850.6843 86.7586 -67824.4220 -551.9487 0.0000 0.0000 21818.9229 -27412.2651 308.3342 -49231.1880 -27242.2667 310.2600 -34.8976 1.2793 311127.6637 -5.2949 -5.3315 PRESSURE: 49326000 -144.166 109.331 28.1737 109.331 -562.557 -219.207 28.1737 -219.207 154.067 GPRESSURE: 49326000 -91.8766 52.7895 -59.791 -33.1808 -654.756 -214.307 11.2982 -137.352 271.842 PRESSAVG: 49326000 71.4387 -23.9235 4.05233 -23.9235 -33.0891 -10.8236 4.05233 -10.8236 -3.84375 GPRESSAVG: 49326000 69.7465 -25.4905 4.40067 -26.4649 -28.8526 -10.502 1.74049 -10.445 -3.52643 TIMING: 49326000 CPU: 70862.9, 0.00831711/step Wall: 70862.9, 0.00831711/step, 1.55715 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49326000 1905.5469 10376.6959 6844.7136 76.2436 -67847.8922 -532.7249 0.0000 0.0000 21853.5917 -27323.8254 308.8241 -49177.4171 -27151.6324 309.6160 -184.2186 -158.2636 310575.3897 11.5019 12.4558 PRESSURE: 49326500 78.0289 49.3469 170.743 49.3469 -286.65 64.3713 170.743 64.3713 -171.022 GPRESSURE: 49326500 18.2282 142.592 140.715 -238.884 -286.343 2.03696 208.038 111.891 -50.4773 PRESSAVG: 49326500 45.5904 70.0781 47.7011 70.0781 -22.1531 -81.0854 47.7011 -81.0854 9.87527 GPRESSAVG: 49326500 47.5222 69.0601 50.8386 69.3374 -22.8136 -79.7405 49.9366 -85.0724 9.80448 TIMING: 49326500 CPU: 70867, 0.00833277/step Wall: 70867, 0.00833277/step, 1.55892 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49326500 1869.7938 10342.0127 6839.1442 79.0030 -67710.1159 -761.8166 0.0000 0.0000 22204.7115 -27137.2673 313.7860 -49341.9787 -26954.5295 310.2716 -126.5476 -106.1974 310125.6826 11.1042 11.5044 LDB: ============= START OF LOAD BALANCING ============== 70870.9 LDB: ============== END OF LOAD BALANCING =============== 70870.9 LDB: =============== DONE WITH MIGRATION ================ 70870.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70871.3 LDB: Largest compute 137 load 0.041780 is 14.1% of average load 0.296248 LDB: Average compute 0.010206 is 3.4% of average load 0.296248 LDB: TIME 70871.3 LOAD: AVG 0.296248 MAX 0.320441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70871.3 LOAD: AVG 0.296248 MAX 0.320441 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70871.3 LOAD: AVG 0.296248 MAX 0.312369 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70871.3 LDB: =============== DONE WITH MIGRATION ================ 70871.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49327000 626.479 135.318 63.4776 135.318 565.689 -115.586 63.4776 -115.586 404.384 GPRESSURE: 49327000 680.989 237.157 102.447 47.8399 529.888 -168.073 -45.0732 11.6584 421.598 PRESSAVG: 49327000 3.99271 -15.3444 -3.96237 -15.3444 49.838 -39.5339 -3.96237 -39.5339 2.39996 GPRESSAVG: 49327000 4.31872 -14.659 -3.36057 -14.635 50.7349 -38.7925 -3.48015 -38.5008 1.48175 TIMING: 49327000 CPU: 70871.2, 0.00840569/step Wall: 70871.2, 0.00840569/step, 1.5714 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49327000 1827.6566 10288.7588 6848.0324 74.3956 -67549.0591 -604.1576 0.0000 0.0000 21937.5186 -27176.8548 310.0102 -49114.3734 -27007.5181 310.6411 532.1841 544.1582 310085.3319 18.7435 18.8451 PRESSURE: 49327500 85.0398 95.3976 -302.81 95.3976 251.426 154.758 -302.81 154.758 -3.727 GPRESSURE: 49327500 323.25 45.3509 -174.84 69.594 19.1503 213.858 -128.018 -135.234 10.9855 PRESSAVG: 49327500 -15.9555 8.04478 -4.35458 8.04478 19.0052 -25.8934 -4.35458 -25.8934 -1.68547 GPRESSAVG: 49327500 -17.156 8.68088 -5.03224 8.70459 20.4059 -25.6096 -5.55975 -27.5248 -2.60321 TIMING: 49327500 CPU: 70875.4, 0.0083544/step Wall: 70875.4, 0.0083544/step, 1.56065 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49327500 1860.5961 10203.1515 6832.6430 75.2767 -67616.1603 -783.0887 0.0000 0.0000 21852.0936 -27575.4882 308.8030 -49427.5818 -27401.6976 308.9483 110.9129 117.7953 310776.3917 0.4547 0.2156 PRESSURE: 49328000 160.175 3.72573 195.941 3.72573 185.196 -39.7445 195.941 -39.7445 3.38875 GPRESSURE: 49328000 196.812 128.298 400.748 223.564 191.348 -106.692 72.4148 -78.7578 115.804 PRESSAVG: 49328000 26.9374 2.16366 17.8704 2.16366 -26.7198 9.50032 17.8704 9.50032 -5.92261 GPRESSAVG: 49328000 26.5309 0.151765 18.398 1.47371 -27.1209 7.92985 17.8529 11.1184 -6.17358 TIMING: 49328000 CPU: 70879.6, 0.00837533/step Wall: 70879.6, 0.00837533/step, 1.56339 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49328000 1861.2206 10211.3567 6848.5071 89.7259 -67723.5526 -626.4347 0.0000 0.0000 21750.0080 -27589.1689 307.3603 -49339.1769 -27409.9441 308.3432 116.2534 167.9878 311652.3976 -1.9017 -2.2545 LDB: ============= START OF LOAD BALANCING ============== 70884.3 LDB: ============== END OF LOAD BALANCING =============== 70884.3 LDB: =============== DONE WITH MIGRATION ================ 70884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70884.7 LDB: Largest compute 754 load 0.040626 is 13.7% of average load 0.295780 LDB: Average compute 0.010191 is 3.4% of average load 0.295780 LDB: TIME 70884.7 LOAD: AVG 0.29578 MAX 0.320459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70884.7 LOAD: AVG 0.29578 MAX 0.320459 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70884.7 LOAD: AVG 0.29578 MAX 0.311559 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70884.7 LDB: =============== DONE WITH MIGRATION ================ 70884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49328500 -607.556 -219.978 -54.735 -219.978 -93.5021 -112.059 -54.735 -112.059 -451.515 GPRESSURE: 49328500 -506.984 -83.1568 -24.4148 -255.334 -190.206 -27.9525 91.0169 -74.2186 -447.503 PRESSAVG: 49328500 59.5789 26.8925 -7.85641 26.8925 -67.926 -25.4055 -7.85641 -25.4055 19.5112 GPRESSAVG: 49328500 58.2073 27.9091 -9.26819 24.248 -66.9605 -24.41 -6.55477 -24.8511 21.3797 TIMING: 49328500 CPU: 70883.8, 0.00838616/step Wall: 70883.8, 0.00838616/step, 1.56425 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49328500 1887.9954 10337.2676 6818.7699 82.7762 -67798.0144 -524.8694 0.0000 0.0000 21781.4221 -27414.6528 307.8043 -49196.0749 -27251.1636 308.0933 -384.1909 -381.5642 312392.0019 3.7214 4.2088 PRESSURE: 49329000 -278.659 342.828 360.125 342.828 373.617 127.25 360.125 127.25 753.617 GPRESSURE: 49329000 -247.271 168.32 301.666 336.649 210.078 -1.58941 453.59 221.561 893.773 PRESSAVG: 49329000 16.0313 -61.4209 -2.0378 -61.4209 -1.23876 17.9595 -2.0378 17.9595 21.2304 GPRESSAVG: 49329000 18.6873 -63.1515 -1.94766 -61.7202 -0.16111 18.2855 -3.42238 18.5283 19.9859 TIMING: 49329000 CPU: 70887.9, 0.00832413/step Wall: 70887.9, 0.00832413/step, 1.55152 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49329000 1860.4906 10343.8249 6776.9772 93.6802 -67687.8720 -655.9339 0.0000 0.0000 22018.5616 -27250.2713 311.1554 -49268.8329 -27077.2166 309.1205 282.8584 285.5267 312041.9318 12.0076 12.8374 PRESSURE: 49329500 -457.594 108.974 -98.6879 108.974 130.308 -304.752 -98.6879 -304.752 -42.9235 GPRESSURE: 49329500 -407.445 302.945 -372.24 72.7181 102.788 -393.546 97.8596 -164.805 30.6253 PRESSAVG: 49329500 7.59893 -17.5813 -15.37 -17.5813 12.8937 -85.4592 -15.37 -85.4592 -3.40434 GPRESSAVG: 49329500 7.36431 -15.6667 -17.0425 -19.2631 13.3549 -85.0135 -15.3972 -84.0071 -2.6656 TIMING: 49329500 CPU: 70892.1, 0.00831132/step Wall: 70892.1, 0.00831132/step, 1.54798 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49329500 1907.2349 10332.8801 6800.9151 84.0313 -68059.1434 -498.3223 0.0000 0.0000 22043.0453 -27389.3590 311.5014 -49432.4043 -27220.9310 309.9787 -123.4031 -91.3437 311949.0149 5.6961 6.0179 LDB: ============= START OF LOAD BALANCING ============== 70897.7 LDB: ============== END OF LOAD BALANCING =============== 70897.7 LDB: =============== DONE WITH MIGRATION ================ 70897.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70898 LDB: Largest compute 137 load 0.039792 is 13.4% of average load 0.295918 LDB: Average compute 0.010198 is 3.4% of average load 0.295918 LDB: TIME 70898 LOAD: AVG 0.295918 MAX 0.316256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70898 LOAD: AVG 0.295918 MAX 0.316256 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70898 LOAD: AVG 0.295918 MAX 0.312027 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70898 LDB: =============== DONE WITH MIGRATION ================ 70898 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49330000 WRITING COORDINATES TO RESTART FILE AT STEP 49330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49330000 -20.042 -336.086 94.8135 -336.086 -620.557 -342.715 94.8135 -342.715 -246.507 GPRESSURE: 49330000 -81.3727 -15.8666 184.655 -355.378 -563.58 -244.257 97.6614 -437.048 -211.668 PRESSAVG: 49330000 -26.2236 -46.3236 14.1482 -46.3236 39.5454 -92.6265 14.1482 -92.6265 -21.4863 GPRESSAVG: 49330000 -26.7913 -46.1165 16.0031 -46.0797 39.6114 -91.4926 13.5088 -95.8888 -22.0713 TIMING: 49330000 CPU: 70896.3, 0.00839265/step Wall: 70896.3, 0.00839265/step, 1.56197 hours remaining, 3852.460938 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: 49330000 1880.8083 10395.5780 6798.6883 85.8693 -67851.0611 -618.3747 0.0000 0.0000 21927.1609 -27381.3309 309.8638 -49308.4919 -27201.9967 308.4728 -295.7019 -285.5401 310827.6650 -2.7215 -3.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49330000 PRESSURE: 49330500 597.297 67.304 232.485 67.304 -55.2882 60.4239 232.485 60.4239 -241.818 GPRESSURE: 49330500 572.992 -55.8229 311.627 -18.4519 -34.2196 -91.2373 294.107 5.14391 -274.037 PRESSAVG: 49330500 -9.37842 -3.88458 -4.6243 -3.88458 -37.4616 -58.3604 -4.6243 -58.3604 14.7341 GPRESSAVG: 49330500 -11.712 -5.5717 -2.79491 -5.58492 -36.2182 -57.8338 -4.88197 -57.4408 13.7441 TIMING: 49330500 CPU: 70900.5, 0.00834677/step Wall: 70900.5, 0.00834677/step, 1.55227 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49330500 1922.4542 10361.6853 6841.9996 89.0030 -67384.9301 -786.5828 0.0000 0.0000 21812.4863 -27143.8845 308.2433 -48956.3708 -26972.0380 310.5066 100.0636 88.2452 312548.0066 -10.7020 -11.3954 PRESSURE: 49331000 -171.379 -166.21 15.9264 -166.21 -77.6919 265.639 15.9264 265.639 -113.902 GPRESSURE: 49331000 -313.972 -172.305 155.886 -219.022 -66.6879 261.65 -62.6131 283.056 43.0813 PRESSAVG: 49331000 -53.5783 54.09 -14.51 54.09 16.1155 -14.3347 -14.51 -14.3347 -20.9246 GPRESSAVG: 49331000 -55.0481 53.6893 -15.0969 55.7069 16.8567 -14.8467 -13.8349 -14.5004 -22.4066 TIMING: 49331000 CPU: 70904.7, 0.00837842/step Wall: 70904.7, 0.00837842/step, 1.55699 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49331000 1842.1034 10430.4461 6846.2422 75.3164 -67869.0477 -640.0710 0.0000 0.0000 21775.6347 -27539.3760 307.7225 -49315.0106 -27359.1601 308.8814 -120.9909 -112.5262 312427.4711 -19.4625 -20.1994 PRESSURE: 49331500 -34.1797 -161.653 -5.33484 -161.653 -561.254 288.667 -5.33484 288.667 -234.299 GPRESSURE: 49331500 52.5807 -56.4205 -85.9728 -173.654 -637.712 208.325 -45.2199 376.74 -236.64 PRESSAVG: 49331500 86.8296 13.8872 8.80953 13.8872 -59.0658 -14.7669 8.80953 -14.7669 12.5785 GPRESSAVG: 49331500 87.189 14.8594 7.64266 12.05 -56.7665 -16.4809 10.3514 -13.2882 12.3873 TIMING: 49331500 CPU: 70908.8, 0.00831117/step Wall: 70908.8, 0.00831117/step, 1.54334 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49331500 1848.4772 10335.6924 6906.9458 89.8160 -67797.3215 -664.8319 0.0000 0.0000 21769.6245 -27511.5976 307.6376 -49281.2221 -27330.9675 307.7823 -276.5777 -273.9239 311901.6620 13.4474 14.2699 LDB: ============= START OF LOAD BALANCING ============== 70911 LDB: ============== END OF LOAD BALANCING =============== 70911 LDB: =============== DONE WITH MIGRATION ================ 70911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70911.4 LDB: Largest compute 754 load 0.039299 is 13.3% of average load 0.296531 LDB: Average compute 0.010213 is 3.4% of average load 0.296531 LDB: TIME 70911.4 LOAD: AVG 0.296531 MAX 0.322391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70911.4 LOAD: AVG 0.296531 MAX 0.322391 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70911.4 LOAD: AVG 0.296531 MAX 0.312186 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70911.4 LDB: =============== DONE WITH MIGRATION ================ 70911.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49332000 -390.013 208.838 -104.889 208.838 -350.021 161.423 -104.889 161.423 -37.047 GPRESSURE: 49332000 -320.44 249.53 -217.01 249.292 -239.261 105.864 -175.538 88.7051 -190.652 PRESSAVG: 49332000 32.4645 -0.117483 -3.89099 -0.117483 -51.4176 -88.8874 -3.89099 -88.8874 8.91704 GPRESSAVG: 49332000 34.3986 -2.08713 -3.04481 -0.794768 -54.8635 -88.4255 -4.62562 -90.3872 9.67786 TIMING: 49332000 CPU: 70913, 0.00836446/step Wall: 70913, 0.00836446/step, 1.55207 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49332000 1816.7521 10368.5171 6910.4115 90.8225 -68028.3416 -440.5448 0.0000 0.0000 21901.4555 -27380.9276 309.5005 -49282.3832 -27211.0954 309.4003 -259.0271 -250.1176 311119.5932 -3.3453 -3.5957 PRESSURE: 49332500 -176.112 -320.523 -187.846 -320.523 -262.101 3.62512 -187.846 3.62512 -22.8358 GPRESSURE: 49332500 -72.5234 -486.422 -249.15 -410.515 -208.52 10.6294 -49.5367 -116.322 -30.4145 PRESSAVG: 49332500 36.3207 -53.8176 -24.4102 -53.8176 -82.27 -104.626 -24.4102 -104.626 11.061 GPRESSAVG: 49332500 35.8214 -55.1402 -22.9741 -53.0386 -81.788 -103.445 -25.4744 -104.823 11.722 TIMING: 49332500 CPU: 70917.1, 0.00831153/step Wall: 70917.1, 0.00831153/step, 1.5411 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49332500 1860.4457 10296.6489 6850.7533 83.6801 -67815.9792 -569.0532 0.0000 0.0000 21986.2621 -27307.2422 310.6990 -49293.5043 -27131.3702 310.0035 -153.6830 -103.8193 312513.6197 -11.6294 -11.4149 PRESSURE: 49333000 -330.669 -11.7721 -306.507 -11.7721 615.015 352.984 -306.507 352.984 288.036 GPRESSURE: 49333000 -140.177 111.818 -323.107 7.92098 523.199 281.174 -223.865 514.425 228.554 PRESSAVG: 49333000 18.499 16.7314 -28.1145 16.7314 46.2677 -23.3091 -28.1145 -23.3091 15.8425 GPRESSAVG: 49333000 17.9828 16.5502 -28.5313 15.4649 48.6856 -23.024 -28.8243 -22.9161 13.4919 TIMING: 49333000 CPU: 70921.3, 0.0082898/step Wall: 70921.3, 0.0082898/step, 1.53591 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49333000 1870.1709 10347.2682 6806.2953 78.3554 -67806.6924 -507.3815 0.0000 0.0000 22078.4890 -27133.4952 312.0023 -49211.9841 -26956.5678 310.1741 190.7940 203.8585 312186.3458 26.8697 26.7201 LDB: ============= START OF LOAD BALANCING ============== 70924.3 LDB: ============== END OF LOAD BALANCING =============== 70924.3 LDB: =============== DONE WITH MIGRATION ================ 70924.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70924.7 LDB: Largest compute 130 load 0.040161 is 13.6% of average load 0.296131 LDB: Average compute 0.010184 is 3.4% of average load 0.296131 LDB: TIME 70924.7 LOAD: AVG 0.296131 MAX 0.321438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70924.7 LOAD: AVG 0.296131 MAX 0.321438 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70924.7 LOAD: AVG 0.296131 MAX 0.312361 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70924.7 LDB: =============== DONE WITH MIGRATION ================ 70924.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49333500 314.954 -106.027 6.03292 -106.027 270.775 57.3666 6.03292 57.3666 517.389 GPRESSURE: 49333500 439.676 -14.8918 14.226 -66.0631 308.049 123.534 -77.5276 -116.751 443.296 PRESSAVG: 49333500 -11.2701 -28.2326 -45.4056 -28.2326 -61.3361 -72.9921 -45.4056 -72.9921 -3.97175 GPRESSAVG: 49333500 -11.1764 -26.8136 -44.3034 -25.6081 -61.4071 -70.1339 -45.5456 -72.5477 -4.07017 TIMING: 49333500 CPU: 70925.5, 0.00833527/step Wall: 70925.5, 0.00833527/step, 1.54318 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49333500 1881.8636 10315.2893 6870.9668 87.2673 -67814.7175 -566.6011 0.0000 0.0000 21921.6254 -27304.3062 309.7856 -49225.9316 -27131.7389 309.3507 367.7062 397.0068 310967.0697 -25.5260 -25.5512 PRESSURE: 49334000 443.159 -109.032 -88.8193 -109.032 73.1943 -196.325 -88.8193 -196.325 329.423 GPRESSURE: 49334000 508.993 -76.9941 -179.085 46.944 4.01513 -87.6765 106.465 -175.338 377.316 PRESSAVG: 49334000 -14.997 23.8342 -57.2089 23.8342 45.191 -54.4371 -57.2089 -54.4371 -8.25373 GPRESSAVG: 49334000 -14.1917 26.1659 -57.2771 24.1944 44.4477 -55.0369 -57.4631 -51.721 -7.60495 TIMING: 49334000 CPU: 70929.6, 0.00833226/step Wall: 70929.6, 0.00833226/step, 1.54147 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49334000 1884.7860 10375.6967 6851.1455 94.3645 -67805.8778 -583.2813 0.0000 0.0000 22085.4000 -27097.7664 312.0999 -49183.1664 -26922.8367 310.3508 281.9255 296.7749 311708.1544 7.3135 7.5503 PRESSURE: 49334500 713.299 -276.4 -509.281 -276.4 58.9188 -137.532 -509.281 -137.532 -75.0975 GPRESSURE: 49334500 775.472 -300.449 -645.858 -347.275 5.89401 30.7391 -355.454 -235.699 -98.082 PRESSAVG: 49334500 44.9089 -11.0088 -53.6152 -11.0088 -56.4442 -27.2537 -53.6152 -27.2537 16.7096 GPRESSAVG: 49334500 45.1633 -12.8462 -52.4574 -9.48583 -55.3613 -26.3982 -55.5324 -28.9309 13.5146 TIMING: 49334500 CPU: 70933.8, 0.00842924/step Wall: 70933.8, 0.00842924/step, 1.55824 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49334500 1865.4073 10433.4768 6845.6161 73.1907 -67800.4650 -594.8085 0.0000 0.0000 21853.6777 -27323.9049 308.8254 -49177.5826 -27146.9738 310.6334 232.3735 227.7612 311767.5681 1.7247 1.1055 LDB: ============= START OF LOAD BALANCING ============== 70937.8 LDB: ============== END OF LOAD BALANCING =============== 70937.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70937.8 LDB: ============= START OF LOAD BALANCING ============== 70938.1 LDB: Largest compute 3189 load 0.037420 is 12.6% of average load 0.296706 LDB: Average compute 0.010214 is 3.4% of average load 0.296706 LDB: TIME 70938.1 LOAD: AVG 0.296706 MAX 0.322166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70938.1 LOAD: AVG 0.296706 MAX 0.322166 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70938.1 LOAD: AVG 0.296706 MAX 0.312886 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70938.1 LDB: =============== DONE WITH MIGRATION ================ 70938.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49335000 WRITING COORDINATES TO RESTART FILE AT STEP 49335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49335000 -23.0193 -102.539 -289.745 -102.539 103.022 -423.257 -289.745 -423.257 -171.003 GPRESSURE: 49335000 57.319 -66.2178 -318.187 -35.0794 111.666 -682.156 -215.332 -268.137 -261.116 PRESSAVG: 49335000 -12.6206 4.41148 -43.3384 4.41148 73.3122 -50.0766 -43.3384 -50.0766 21.6452 GPRESSAVG: 49335000 -11.3221 5.32445 -44.3942 5.6483 72.7315 -51.4575 -43.0001 -51.7114 22.0307 TIMING: 49335000 CPU: 70938.1, 0.00846355/step Wall: 70938.1, 0.00846355/step, 1.56341 hours remaining, 3852.460938 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: 49335000 1894.3030 10321.8747 6791.9125 75.4464 -67727.5225 -662.0087 0.0000 0.0000 21731.4867 -27574.5080 307.0986 -49305.9947 -27414.2592 310.2252 -30.3334 -30.7104 311038.0391 27.4456 27.8134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49335000 PRESSURE: 49335500 596.636 134.752 -5.87434 134.752 237.049 -339.243 -5.87434 -339.243 896.941 GPRESSURE: 49335500 544.965 63.4591 -75.792 -72.0286 367.054 -490.32 301.701 -48.3332 789.83 PRESSAVG: 49335500 -10.8779 3.54223 -3.93281 3.54223 52.5586 -15.2826 -3.93281 -15.2826 21.7322 GPRESSAVG: 49335500 -9.24727 3.42189 -6.0304 3.80263 52.8808 -13.611 -4.87576 -16.0918 23.0583 TIMING: 49335500 CPU: 70942.3, 0.00838561/step Wall: 70942.3, 0.00838561/step, 1.54784 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49335500 1837.3164 10509.0240 6854.4781 81.4717 -67669.1994 -738.2859 0.0000 0.0000 21855.4399 -27269.7552 308.8503 -49125.1951 -27092.3984 309.6647 576.8756 567.2830 311011.2552 21.1376 22.2306 PRESSURE: 49336000 -10.559 304.824 171.795 304.824 202.057 -62.4762 171.795 -62.4762 -193.336 GPRESSURE: 49336000 -19.0417 128.227 248.14 175.156 239.157 -124.099 387.671 -216.039 -147.233 PRESSAVG: 49336000 -14.3393 -9.92442 6.65894 -9.92442 -63.3416 -69.8736 6.65894 -69.8736 -15.7275 GPRESSAVG: 49336000 -13.0439 -7.76677 6.29948 -10.323 -62.2708 -69.7741 9.31964 -68.7519 -15.6258 TIMING: 49336000 CPU: 70946.4, 0.00835227/step Wall: 70946.4, 0.00835227/step, 1.54053 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49336000 1832.8682 10420.6286 6830.6262 81.1105 -67799.7736 -613.5032 0.0000 0.0000 21816.6326 -27431.4107 308.3019 -49248.0432 -27272.4331 309.6506 -0.6126 24.2941 312234.2309 -31.1361 -30.3135 LDB: ============= START OF LOAD BALANCING ============== 70951.2 LDB: ============== END OF LOAD BALANCING =============== 70951.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70951.2 LDB: ============= START OF LOAD BALANCING ============== 70951.5 LDB: Largest compute 754 load 0.039066 is 13.1% of average load 0.297482 LDB: Average compute 0.010218 is 3.4% of average load 0.297482 LDB: TIME 70951.6 LOAD: AVG 0.297482 MAX 0.323885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70951.6 LOAD: AVG 0.297482 MAX 0.323885 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70951.6 LOAD: AVG 0.297482 MAX 0.313589 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70951.6 LDB: =============== DONE WITH MIGRATION ================ 70951.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49336500 368.823 -86.6521 198.576 -86.6521 -6.94797 -40.568 198.576 -40.568 286.177 GPRESSURE: 49336500 312.165 -376.224 137.139 173.331 -32.5016 40.4054 -75.5448 164.348 407.48 PRESSAVG: 49336500 88.681 29.0082 54.9253 29.0082 -19.6813 -90.7512 54.9253 -90.7512 -22.01 GPRESSAVG: 49336500 88.0595 28.6712 55.7059 27.5404 -17.8533 -90.7898 52.0373 -90.3441 -22.7213 TIMING: 49336500 CPU: 70950.7, 0.00844183/step Wall: 70950.7, 0.00844183/step, 1.55588 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49336500 1845.6022 10263.3523 6798.0360 81.9871 -67843.8838 -570.2664 0.0000 0.0000 21827.5850 -27597.5876 308.4566 -49425.1727 -27426.2488 308.4314 216.0173 229.0480 310510.8935 15.6632 15.8283 PRESSURE: 49337000 -58.7468 638.215 63.2076 638.215 143.861 -37.3544 63.2076 -37.3544 168.454 GPRESSURE: 49337000 101.936 464.596 -211.117 707.292 161.446 -5.07131 95.4178 58.1924 67.1592 PRESSAVG: 49337000 58.6425 40.6148 -19.8838 40.6148 -11.443 0.417036 -19.8838 0.417036 -16.0293 GPRESSAVG: 49337000 58.5143 38.9358 -19.9522 41.3609 -15.2608 1.42469 -18.9085 -0.147323 -14.933 TIMING: 49337000 CPU: 70954.8, 0.00835974/step Wall: 70954.8, 0.00835974/step, 1.53959 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49337000 1801.7009 10380.9755 6801.3874 85.4688 -67672.8653 -768.6552 0.0000 0.0000 21948.8584 -27423.1294 310.1704 -49371.9878 -27250.1283 308.1327 84.5226 110.1803 311213.9415 10.3901 9.4402 PRESSURE: 49337500 119.916 -177.937 163.382 -177.937 -51.5325 103.225 163.382 103.225 -57.9304 GPRESSURE: 49337500 31.4265 -77.5107 184.744 -310.573 55.0145 79.3996 169.258 119.887 -82.8027 PRESSAVG: 49337500 44.1585 40.6084 37.6681 40.6084 -49.6368 0.515388 37.6681 0.515388 5.14763 GPRESSAVG: 49337500 42.8363 43.2057 37.5664 40.0444 -48.4714 0.33837 36.3972 1.55834 2.13066 TIMING: 49337500 CPU: 70959, 0.00831715/step Wall: 70959, 0.00831715/step, 1.53059 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49337500 1835.5075 10397.9855 6871.3763 87.2615 -67785.9361 -528.7298 0.0000 0.0000 21934.7478 -27187.7872 309.9710 -49122.5351 -27008.4327 309.4816 3.4845 1.2128 311390.1798 -0.1102 -1.1681 LDB: ============= START OF LOAD BALANCING ============== 70964.6 LDB: ============== END OF LOAD BALANCING =============== 70964.6 LDB: =============== DONE WITH MIGRATION ================ 70964.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70964.9 LDB: Largest compute 754 load 0.042982 is 14.5% of average load 0.297196 LDB: Average compute 0.010195 is 3.4% of average load 0.297196 LDB: TIME 70964.9 LOAD: AVG 0.297196 MAX 0.323763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70964.9 LOAD: AVG 0.297196 MAX 0.323763 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70964.9 LOAD: AVG 0.297196 MAX 0.313363 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70964.9 LDB: =============== DONE WITH MIGRATION ================ 70964.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49338000 262.528 -220.183 -461.805 -220.183 -550.429 289.283 -461.805 289.283 677.703 GPRESSURE: 49338000 445.294 -170.454 -516.428 -145.156 -602.094 117.278 -385.263 390.074 610.177 PRESSAVG: 49338000 46.7171 15.1472 -5.03706 15.1472 -43.3095 -17.0867 -5.03706 -17.0867 -27.0977 GPRESSAVG: 49338000 45.9745 16.0894 -5.8224 15.8603 -43.5382 -14.5619 -3.86557 -15.8772 -26.6423 TIMING: 49338000 CPU: 70963.2, 0.00839047/step Wall: 70963.2, 0.00839047/step, 1.54291 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49338000 1895.7408 10375.8404 6821.6469 78.8810 -67422.4750 -755.9978 0.0000 0.0000 21822.0968 -27184.2669 308.3791 -49006.3637 -27012.9203 310.1258 129.9339 151.1256 310843.6425 -7.8967 -8.0687 PRESSURE: 49338500 -576.678 -14.2737 66.4939 -14.2737 -620.735 20.3335 66.4939 20.3335 314.996 GPRESSURE: 49338500 -516.675 122.812 -207.772 -48.8563 -383.692 -116.751 147.684 195.182 15.3617 PRESSAVG: 49338500 12.8777 76.981 37.5511 76.981 14.9515 4.69941 37.5511 4.69941 23.4306 GPRESSAVG: 49338500 13.2303 78.3516 37.9632 76.169 15.3664 5.79956 38.0108 4.99754 22.2268 TIMING: 49338500 CPU: 70967.4, 0.00837772/step Wall: 70967.4, 0.00837772/step, 1.53941 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49338500 1889.7053 10372.7568 6845.7509 79.8465 -67424.7453 -691.8732 0.0000 0.0000 21952.5118 -26976.0472 310.2220 -48928.5590 -26808.5429 310.4234 -294.1392 -295.0018 311265.6542 17.0866 16.9411 PRESSURE: 49339000 591.492 -45.291 -264.825 -45.291 -58.7642 -244.749 -264.825 -244.749 697.276 GPRESSURE: 49339000 528.795 84.4359 -257.178 -9.63117 111.494 -101.915 -282.563 40.7467 628.818 PRESSAVG: 49339000 37.6258 63.0666 -61.5857 63.0666 -44.1384 -28.1281 -61.5857 -28.1281 4.96983 GPRESSAVG: 49339000 38.2971 64.6817 -59.9239 61.7028 -43.0149 -26.9474 -62.2339 -27.141 3.1241 TIMING: 49339000 CPU: 70971.6, 0.00834101/step Wall: 70971.6, 0.00834101/step, 1.5315 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49339000 1853.2624 10359.2138 6879.4795 95.6910 -67503.3147 -528.0396 0.0000 0.0000 21915.8751 -26927.8326 309.7043 -48843.7077 -26752.4439 310.8350 410.0014 423.0357 311235.6411 -0.5143 -0.5312 PRESSURE: 49339500 -444.827 16.3457 268.756 16.3457 261.619 384.417 268.756 384.417 -232.827 GPRESSURE: 49339500 -327.096 -40.0258 149.176 -27.6105 143.069 380.089 112.657 178.7 -118.744 PRESSAVG: 49339500 -28.2522 32.7689 -44.995 32.7689 22.2128 -21.743 -44.995 -21.743 -23.1461 GPRESSAVG: 49339500 -26.3113 32.1831 -45.4734 32.1529 21.3801 -22.4301 -43.8168 -21.8285 -21.7878 TIMING: 49339500 CPU: 70975.7, 0.0083568/step Wall: 70975.7, 0.0083568/step, 1.53324 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49339500 1848.0060 10285.2522 6836.8176 82.8062 -67219.3688 -727.3333 0.0000 0.0000 22100.9512 -26792.8687 312.3197 -48893.8199 -26630.8637 311.3169 -138.6783 -100.9237 313181.4482 -9.7285 -8.9063 LDB: ============= START OF LOAD BALANCING ============== 70978 LDB: ============== END OF LOAD BALANCING =============== 70978 LDB: =============== DONE WITH MIGRATION ================ 70978 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70978.3 LDB: Largest compute 754 load 0.039007 is 13.2% of average load 0.295803 LDB: Average compute 0.010165 is 3.4% of average load 0.295803 LDB: TIME 70978.3 LOAD: AVG 0.295803 MAX 0.318347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70978.3 LOAD: AVG 0.295803 MAX 0.318347 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70978.3 LOAD: AVG 0.295803 MAX 0.311964 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70978.3 LDB: =============== DONE WITH MIGRATION ================ 70978.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49340000 WRITING COORDINATES TO RESTART FILE AT STEP 49340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49340000 176.194 -54.4518 529.502 -54.4518 -556.845 105.666 529.502 105.666 296.579 GPRESSURE: 49340000 65.1627 54.1929 439.674 93.5845 -397.068 106.279 358.665 149.105 299.719 PRESSAVG: 49340000 36.365 -42.3075 -45.5444 -42.3075 11.0709 26.6245 -45.5444 26.6245 -22.1093 GPRESSAVG: 49340000 34.8688 -44.0311 -45.0937 -41.8149 11.9557 24.8296 -47.3082 27.3072 -21.3322 TIMING: 49340000 CPU: 70979.9, 0.00840211/step Wall: 70979.9, 0.00840211/step, 1.54039 hours remaining, 3852.460938 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: 49340000 1850.3703 10296.4889 6848.9900 68.2680 -67642.8502 -580.0679 0.0000 0.0000 22263.2952 -26895.5057 314.6139 -49158.8009 -26714.6461 312.9417 -28.0243 -10.7286 312155.7879 8.4422 8.4975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49340000 PRESSURE: 49340500 29.801 -277.516 -126.338 -277.516 -69.1747 -48.8803 -126.338 -48.8803 -488.16 GPRESSURE: 49340500 -173.613 -303.246 -57.1396 -348.213 51.4972 91.2451 -214.072 -7.16923 -428.158 PRESSAVG: 49340500 4.34708 4.47521 -38.0271 4.47521 44.1211 -14.7326 -38.0271 -14.7326 10.7936 GPRESSAVG: 49340500 4.4231 5.19613 -39.91 3.65105 43.0054 -12.8649 -36.8419 -14.8659 11.4548 TIMING: 49340500 CPU: 70984.1, 0.0084218/step Wall: 70984.1, 0.0084218/step, 1.54283 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49340500 1887.6033 10270.6603 6831.3603 84.7578 -67320.4184 -806.3102 0.0000 0.0000 22058.6561 -26993.6906 311.7220 -49052.3467 -26807.8134 311.5439 -175.8447 -183.4247 312552.5289 19.7539 19.6278 PRESSURE: 49341000 -465.119 -72.0514 -170.792 -72.0514 -21.1679 320.025 -170.792 320.025 -219.73 GPRESSURE: 49341000 -382.971 -29.4164 -265.762 -85.941 -40.603 315.099 -207.476 -58.5312 -272.592 PRESSAVG: 49341000 -15.3538 40.2896 -29.5865 40.2896 -25.6625 5.18813 -29.5865 5.18813 -4.27787 GPRESSAVG: 49341000 -16.2945 40.3769 -29.2428 40.8031 -26.0659 3.1471 -28.9563 5.88798 -3.60127 TIMING: 49341000 CPU: 70988.3, 0.00839418/step Wall: 70988.3, 0.00839419/step, 1.5366 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49341000 1858.7962 10406.7739 6876.8853 86.2293 -67459.8385 -631.1218 0.0000 0.0000 21960.0904 -26902.1852 310.3291 -48862.2756 -26731.3555 310.0917 -235.3390 -232.0554 311917.2562 -15.0981 -15.3206 LDB: ============= START OF LOAD BALANCING ============== 70991.4 LDB: ============== END OF LOAD BALANCING =============== 70991.4 LDB: =============== DONE WITH MIGRATION ================ 70991.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70991.7 LDB: Largest compute 3187 load 0.037684 is 12.7% of average load 0.295936 LDB: Average compute 0.010175 is 3.4% of average load 0.295936 LDB: TIME 70991.7 LOAD: AVG 0.295936 MAX 0.31928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 70991.7 LOAD: AVG 0.295936 MAX 0.31928 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 70991.7 LOAD: AVG 0.295936 MAX 0.312107 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 70991.7 LDB: =============== DONE WITH MIGRATION ================ 70991.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49341500 -326.809 -597.268 189.182 -597.268 -1.37388 87.6127 189.182 87.6127 244.816 GPRESSURE: 49341500 -219.999 -439.24 146.855 -475.789 -84.4358 49.5568 348.554 110.053 259.065 PRESSAVG: 49341500 -52.414 -5.25897 -18.8137 -5.25897 41.5174 -40.749 -18.8137 -40.749 3.64906 GPRESSAVG: 49341500 -53.4895 -2.84329 -18.5318 -3.09342 40.3193 -42.8463 -18.4574 -41.6354 4.61606 TIMING: 49341500 CPU: 70992.5, 0.00837481/step Wall: 70992.5, 0.00837481/step, 1.53189 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49341500 1914.5374 10353.5378 6807.2337 81.4777 -67440.7661 -658.6744 0.0000 0.0000 21966.2458 -26976.4080 310.4161 -48942.6538 -26802.2539 311.3810 -27.7892 -15.1236 312508.7246 -2.4159 -2.8514 PRESSURE: 49342000 -106.156 36.5287 40.099 36.5287 294.776 -61.246 40.099 -61.246 377.425 GPRESSURE: 49342000 -64.6544 287.856 -51.0864 -57.0123 146.717 -11.2401 156.6 -188.129 529.01 PRESSAVG: 49342000 11.3609 -2.64414 -65.6988 -2.64414 -15.8247 -54.5507 -65.6988 -54.5507 0.323505 GPRESSAVG: 49342000 10.8636 -2.85897 -65.4943 -2.05138 -15.1412 -53.2441 -65.2835 -53.4494 0.327839 TIMING: 49342000 CPU: 70996.8, 0.00843968/step Wall: 70996.8, 0.00843968/step, 1.54259 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49342000 1966.2904 10513.9781 6908.9891 85.5673 -67592.5210 -647.1460 0.0000 0.0000 21950.3305 -26814.5116 310.1912 -48764.8421 -26647.2019 311.6113 188.6819 203.6910 311266.5150 -1.3801 -1.3166 PRESSURE: 49342500 62.1566 -3.58479 -419.808 -3.58479 -238.225 -21.356 -419.808 -21.356 -280.34 GPRESSURE: 49342500 81.25 25.9273 -413.78 115.009 -241.171 72.4065 -484.775 -69.151 -219.293 PRESSAVG: 49342500 -13.2206 -12.938 -13.8148 -12.938 32.6889 -0.777727 -13.8148 -0.777727 -32.1318 GPRESSAVG: 49342500 -9.98709 -13.7827 -14.304 -11.5097 32.0357 -3.27371 -15.0901 -1.59334 -32.3303 TIMING: 49342500 CPU: 71001, 0.00840425/step Wall: 71001, 0.00840425/step, 1.53494 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49342500 1881.3653 10321.9483 6883.4986 93.9579 -67432.3846 -824.7602 0.0000 0.0000 22254.0373 -26822.3374 314.4830 -49076.3747 -26640.4755 312.2664 -152.1361 -126.4047 311842.0559 -4.2211 -3.4272 LDB: ============= START OF LOAD BALANCING ============== 71004.9 LDB: ============== END OF LOAD BALANCING =============== 71004.9 LDB: =============== DONE WITH MIGRATION ================ 71004.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71005.2 LDB: Largest compute 144 load 0.038952 is 13.2% of average load 0.295830 LDB: Average compute 0.010157 is 3.4% of average load 0.295830 LDB: TIME 71005.2 LOAD: AVG 0.29583 MAX 0.319498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71005.2 LOAD: AVG 0.29583 MAX 0.319498 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71005.2 LOAD: AVG 0.29583 MAX 0.311432 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71005.2 LDB: =============== DONE WITH MIGRATION ================ 71005.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49343000 -324.236 78.4227 333.008 78.4227 548.261 -208.075 333.008 -208.075 -158.28 GPRESSURE: 49343000 -251.743 -100.823 386.141 166.629 484.654 -240.382 274.09 -374.534 -104.225 PRESSAVG: 49343000 -5.14367 16.4668 -20.9734 16.4668 5.09739 81.2314 -20.9734 81.2314 7.60503 GPRESSAVG: 49343000 -7.04832 17.3541 -18.3591 13.5995 5.69742 81.3382 -22.4878 80.1647 8.95939 TIMING: 49343000 CPU: 71005.2, 0.00840455/step Wall: 71005.2, 0.00840455/step, 1.53383 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49343000 1920.5395 10291.9289 6843.1551 91.5436 -67611.8779 -694.7282 0.0000 0.0000 22098.8761 -27060.5628 312.2904 -49159.4390 -26881.5728 311.2303 21.9153 42.8952 311098.7020 2.5196 2.5362 PRESSURE: 49343500 151.062 -205.086 -181.888 -205.086 442.385 51.3072 -181.888 51.3072 292.684 GPRESSURE: 49343500 75.0542 -311.968 -19.9047 -215.548 629.298 88.1084 -176.169 -48.0453 256.201 PRESSAVG: 49343500 -27.3121 46.8735 -2.49921 46.8735 21.9072 33.8827 -2.49921 33.8827 20.3501 GPRESSAVG: 49343500 -26.5437 45.9122 -2.35295 48.1165 20.7931 32.8766 -4.45392 34.2597 19.1324 TIMING: 49343500 CPU: 71009.3, 0.00837182/step Wall: 71009.3, 0.00837182/step, 1.52669 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49343500 1894.6806 10333.9859 6816.3095 86.4977 -67761.1738 -467.8739 0.0000 0.0000 21905.4455 -27192.1285 309.5569 -49097.5741 -27018.5861 310.5174 295.3773 320.1841 311391.4877 4.9818 4.4606 PRESSURE: 49344000 383.331 -25.6858 201.751 -25.6858 -699.4 -124.543 201.751 -124.543 43.4192 GPRESSURE: 49344000 391.754 -13.9883 363.424 150.849 -718.807 -111.184 67.0875 -10.7491 127.617 PRESSAVG: 49344000 -14.7894 -4.06415 -16.241 -4.06415 72.4581 -9.77887 -16.241 -9.77887 9.74785 GPRESSAVG: 49344000 -13.2982 -5.38143 -16.1156 -3.50917 72.0332 -10.7786 -16.0737 -7.29686 8.50651 TIMING: 49344000 CPU: 71013.5, 0.00837619/step Wall: 71013.5, 0.00837619/step, 1.52633 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49344000 1897.4620 10296.6640 6846.1015 90.7453 -67654.7931 -705.3440 0.0000 0.0000 22230.9750 -26998.1893 314.1571 -49229.1643 -26823.5307 309.7348 -90.8834 -66.4788 311410.7648 22.4722 22.4138 LDB: ============= START OF LOAD BALANCING ============== 71018.3 LDB: ============== END OF LOAD BALANCING =============== 71018.3 LDB: =============== DONE WITH MIGRATION ================ 71018.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71018.6 LDB: Largest compute 127 load 0.038181 is 12.8% of average load 0.297679 LDB: Average compute 0.010221 is 3.4% of average load 0.297679 LDB: TIME 71018.6 LOAD: AVG 0.297679 MAX 0.321169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71018.6 LOAD: AVG 0.297679 MAX 0.321169 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71018.6 LOAD: AVG 0.297679 MAX 0.313995 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71018.6 LDB: =============== DONE WITH MIGRATION ================ 71018.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49344500 -38.9138 -253.074 -44.6511 -253.074 -366.006 267.084 -44.6511 267.084 -310.198 GPRESSURE: 49344500 -77.7501 -247.015 10.6938 -325.611 -282.584 45.0806 -118.193 270.999 -330.685 PRESSAVG: 49344500 25.8404 -2.38778 -38.8806 -2.38778 12.4025 -13.7404 -38.8806 -13.7404 -18.5716 GPRESSAVG: 49344500 24.4889 -1.19716 -39.821 -6.31284 11.1535 -14.0138 -39.5561 -14.1093 -17.4293 TIMING: 49344500 CPU: 71017.7, 0.00838536/step Wall: 71017.7, 0.00838536/step, 1.52683 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49344500 1897.3559 10260.0962 6869.2370 80.5385 -67612.8660 -647.4418 0.0000 0.0000 21914.6336 -27238.4466 309.6868 -49153.0802 -27076.8411 310.2509 -238.3723 -230.3396 311281.2228 6.5571 6.0710 WRITING COORDINATES TO DCD FILE AT STEP 49345000 WRITING COORDINATES TO RESTART FILE AT STEP 49345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49345000 349.3 -215.517 277.905 -215.517 202.048 1.37073 277.905 1.37073 123.057 GPRESSURE: 49345000 422.635 -264.262 308.143 -380.609 156.676 39.4916 37.417 138.127 175.935 PRESSAVG: 49345000 28.2593 -17.8029 -83.9421 -17.8029 -4.33606 80.7159 -83.9421 80.7159 -0.0551089 GPRESSAVG: 49345000 27.3276 -19.9701 -83.316 -14.624 -7.20979 81.7772 -86.5596 81.4479 1.66183 TIMING: 49345000 CPU: 71021.9, 0.00840195/step Wall: 71021.9, 0.00840195/step, 1.52869 hours remaining, 3852.460938 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: 49345000 1896.0820 10312.2425 6882.8061 94.8620 -67541.0026 -637.4858 0.0000 0.0000 21816.7997 -27175.6962 308.3042 -48992.4959 -26997.5660 309.4734 224.8017 251.7486 310605.4063 7.9561 7.2599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49345000 PRESSURE: 49345500 -136.154 29.1726 30.1186 29.1726 408.352 -233.37 30.1186 -233.37 362.451 GPRESSURE: 49345500 -19.102 -91.2925 -13.7609 -89.6576 385.155 -433.517 66.0891 -111.064 386.863 PRESSAVG: 49345500 16.8771 -44.6179 -107.624 -44.6179 -67.5582 -26.1183 -107.624 -26.1183 -17.8144 GPRESSAVG: 49345500 17.217 -44.111 -109.19 -45.0757 -66.5005 -26.1444 -104.713 -26.5465 -18.3631 TIMING: 49345500 CPU: 71026.1, 0.0083986/step Wall: 71026.1, 0.0083986/step, 1.52691 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49345500 1832.8456 10279.2765 6861.8174 89.6905 -67605.6443 -565.4056 0.0000 0.0000 21991.0625 -27116.3573 310.7668 -49107.4199 -26940.8510 310.0707 211.5499 250.9720 311344.2990 -22.8318 -22.5489 LDB: ============= START OF LOAD BALANCING ============== 71031.7 LDB: ============== END OF LOAD BALANCING =============== 71031.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71031.7 LDB: ============= START OF LOAD BALANCING ============== 71032.1 LDB: Largest compute 1114 load 0.037597 is 12.7% of average load 0.296953 LDB: Average compute 0.010206 is 3.4% of average load 0.296953 LDB: TIME 71032.1 LOAD: AVG 0.296953 MAX 0.321322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71032.1 LOAD: AVG 0.296953 MAX 0.321322 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71032.1 LOAD: AVG 0.296953 MAX 0.312206 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71032.1 LDB: =============== DONE WITH MIGRATION ================ 71032.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49346000 94.2564 -298.67 -23.6716 -298.67 -146.722 89.8083 -23.6716 89.8083 735.526 GPRESSURE: 49346000 57.6065 -195.126 -149.77 -183.558 -97.1513 -8.21146 205.295 71.2145 782.64 PRESSAVG: 49346000 108.911 -2.03337 -15.3891 -2.03337 -75.3573 -74.7495 -15.3891 -74.7495 37.4723 GPRESSAVG: 49346000 107.636 -4.20035 -13.3799 0.291039 -75.3031 -73.7022 -14.8158 -74.1157 37.2103 TIMING: 49346000 CPU: 71030.3, 0.00844729/step Wall: 71030.3, 0.00844729/step, 1.53459 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49346000 1816.5217 10272.2534 6826.1564 78.4063 -67731.7684 -624.0589 0.0000 0.0000 21790.6549 -27571.8346 307.9347 -49362.4895 -27394.9256 309.3560 227.6869 247.6985 311033.1692 23.6754 23.1811 PRESSURE: 49346500 163.673 455.301 192.047 455.301 47.0387 278.563 192.047 278.563 113.146 GPRESSURE: 49346500 184.37 267.271 155.526 616.802 -221.128 81.9236 137.421 227.411 335.268 PRESSAVG: 49346500 28.3258 73.7727 -33.4876 73.7727 -11.7605 42.0969 -33.4876 42.0969 36.3307 GPRESSAVG: 49346500 29.5872 72.0472 -33.574 73.9268 -14.2484 40.875 -35.5286 41.9872 38.3265 TIMING: 49346500 CPU: 71034.6, 0.00841578/step Wall: 71034.6, 0.00841578/step, 1.5277 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49346500 1830.1221 10273.5002 6845.1828 77.3419 -67829.5920 -479.5009 0.0000 0.0000 21974.5334 -27308.4126 310.5332 -49282.9460 -27134.1981 309.0432 107.9526 99.5034 311347.0045 17.6320 17.8884 PRESSURE: 49347000 -145.931 106.718 147.165 106.718 -146.638 266.918 147.165 266.918 -710.34 GPRESSURE: 49347000 -181.734 139.7 302.432 42.9073 -167.38 299.075 218.214 76.2303 -599.811 PRESSAVG: 49347000 -21.2114 39.6715 6.55894 39.6715 -17.1409 -7.15388 6.55894 -7.15388 44.8112 GPRESSAVG: 49347000 -21.1526 40.9194 6.82334 38.5835 -16.8547 -5.93527 5.70194 -5.89908 44.5139 TIMING: 49347000 CPU: 71038.7, 0.00835766/step Wall: 71038.7, 0.00835766/step, 1.51599 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49347000 1878.4864 10275.1375 6866.4984 94.0707 -67674.1506 -714.2467 0.0000 0.0000 22116.6715 -27157.5329 312.5419 -49274.2044 -26980.7911 309.4726 -334.3032 -316.3085 310795.9991 2.1530 2.1689 PRESSURE: 49347500 -544.974 204.524 -129.769 204.524 435.35 -464.751 -129.769 -464.751 62.6433 GPRESSURE: 49347500 -458.885 367.244 -348.502 64.0782 348.157 -567.422 -218.309 -480.498 88.5613 PRESSAVG: 49347500 -6.80262 83.0073 -19.3857 83.0073 16.149 -21.7751 -19.3857 -21.7751 18.3709 GPRESSAVG: 49347500 -5.8897 83.2783 -19.1651 82.7815 15.7613 -20.5259 -18.4372 -21.4905 17.7685 TIMING: 49347500 CPU: 71042.9, 0.00836289/step Wall: 71042.9, 0.00836289/step, 1.51577 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49347500 1930.8608 10449.9990 6866.8087 83.4881 -67659.5368 -671.0298 0.0000 0.0000 22060.1155 -26939.2946 311.7426 -48999.4101 -26766.5878 310.5289 -15.6601 -7.3890 311516.4334 9.2391 9.2134 LDB: ============= START OF LOAD BALANCING ============== 71045.1 LDB: ============== END OF LOAD BALANCING =============== 71045.1 LDB: =============== DONE WITH MIGRATION ================ 71045.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71045.5 LDB: Largest compute 754 load 0.038524 is 13.0% of average load 0.296641 LDB: Average compute 0.010196 is 3.4% of average load 0.296641 LDB: TIME 71045.5 LOAD: AVG 0.296641 MAX 0.321691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71045.5 LOAD: AVG 0.296641 MAX 0.321691 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71045.5 LOAD: AVG 0.296641 MAX 0.312627 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71045.5 LDB: =============== DONE WITH MIGRATION ================ 71045.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49348000 -190.564 672.109 41.4157 672.109 -586.86 42.0288 41.4157 42.0288 -200.435 GPRESSURE: 49348000 -226.761 657.264 48.93 509.564 -539.968 -11.2999 -45.599 -68.0511 -224.364 PRESSAVG: 49348000 47.6448 21.9528 -47.3473 21.9528 -12.6805 -33.8791 -47.3473 -33.8791 30.6631 GPRESSAVG: 49348000 45.8936 21.2511 -47.0435 21.1234 -10.0818 -34.2356 -49.3029 -32.3138 31.287 TIMING: 49348000 CPU: 71047.1, 0.00840145/step Wall: 71047.1, 0.00840145/step, 1.5216 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49348000 1904.3020 10419.4314 6883.3554 87.2912 -67494.2639 -701.0456 0.0000 0.0000 21956.7912 -26944.1384 310.2825 -48900.9296 -26778.5917 311.8805 -325.9529 -330.3642 312472.3543 21.8758 22.3663 PRESSURE: 49348500 -59.1018 187.71 301.495 187.71 -521.201 -180.761 301.495 -180.761 -426.317 GPRESSURE: 49348500 50.4765 198.641 206.38 -53.7147 -470.812 -120.075 81.8526 -261.896 -532.278 PRESSAVG: 49348500 23.9725 38.6121 -71.5954 38.6121 -97.2069 66.3915 -71.5954 66.3915 -25.5418 GPRESSAVG: 49348500 23.9462 39.2376 -72.0521 37.8657 -98.8403 66.447 -68.6968 66.4918 -23.7447 TIMING: 49348500 CPU: 71051.3, 0.00834799/step Wall: 71051.3, 0.00834799/step, 1.51075 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49348500 1876.9649 10337.6803 6881.4233 73.3368 -67278.1176 -824.2089 0.0000 0.0000 21863.2124 -27069.7088 308.9601 -48932.9212 -26894.9958 310.3017 -335.5399 -317.5378 312697.5113 -32.9254 -32.8796 PRESSURE: 49349000 -149.905 103.74 -112.015 103.74 -486.941 -383.625 -112.015 -383.625 -288.17 GPRESSURE: 49349000 -182.822 130.133 -285.803 196.567 -308.756 -184.127 -69.8026 -352.511 -404.569 PRESSAVG: 49349000 -6.32355 -22.7835 -2.67175 -22.7835 33.0094 -8.07147 -2.67175 -8.07147 -0.0196618 GPRESSAVG: 49349000 -5.40775 -23.0354 -4.47005 -22.9552 33.8786 -8.37576 -5.14987 -7.36477 0.34187 TIMING: 49349000 CPU: 71055.5, 0.00838274/step Wall: 71055.5, 0.00838274/step, 1.51588 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49349000 1888.3780 10366.8468 6846.1366 95.1102 -67713.9069 -637.5424 0.0000 0.0000 22064.1443 -27090.8332 311.7996 -49154.9776 -26910.5442 309.9629 -308.3388 -298.7154 311444.0235 8.8887 9.6042 LDB: ============= START OF LOAD BALANCING ============== 71058.5 LDB: ============== END OF LOAD BALANCING =============== 71058.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71058.6 LDB: ============= START OF LOAD BALANCING ============== 71058.9 LDB: Largest compute 952 load 0.038396 is 12.9% of average load 0.297728 LDB: Average compute 0.010254 is 3.4% of average load 0.297728 LDB: TIME 71058.9 LOAD: AVG 0.297728 MAX 0.318313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71058.9 LOAD: AVG 0.297728 MAX 0.318313 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71058.9 LOAD: AVG 0.297728 MAX 0.313872 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71058.9 LDB: =============== DONE WITH MIGRATION ================ 71058.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49349500 71.5245 -240.806 -271.607 -240.806 -91.6332 -228.203 -271.607 -228.203 -272.142 GPRESSURE: 49349500 182.623 -40.0729 -242.981 -267.05 -25.5403 -345.991 -93.9265 -28.3322 -327.13 PRESSAVG: 49349500 11.8063 28.3926 -55.535 28.3926 -31.0872 -17.0309 -55.535 -17.0309 25.6801 GPRESSAVG: 49349500 10.8481 28.6625 -55.7027 27.253 -31.871 -17.3556 -53.2309 -16.0761 26.4829 TIMING: 49349500 CPU: 71059.7, 0.00840477/step Wall: 71059.7, 0.00840477/step, 1.5187 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49349500 1882.3583 10413.1223 6854.3823 93.2997 -67681.0996 -612.3331 0.0000 0.0000 22038.6431 -27011.6270 311.4392 -49050.2701 -26830.1964 310.8780 -97.4170 -56.6824 310319.3166 2.1331 1.8200 WRITING COORDINATES TO DCD FILE AT STEP 49350000 WRITING COORDINATES TO RESTART FILE AT STEP 49350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49350000 -111.848 119.278 27.0378 119.278 111.82 -106.852 27.0378 -106.852 179.291 GPRESSURE: 49350000 186.721 100.81 -94.7229 65.3825 45.2886 -25.6183 33.3217 -51.1458 -31.7035 PRESSAVG: 49350000 43.1562 19.3243 1.46009 19.3243 -77.0464 18.3309 1.46009 18.3309 4.71816 GPRESSAVG: 49350000 43.9824 19.0139 1.55214 20.5199 -77.1022 16.9949 1.65198 17.8004 4.7477 TIMING: 49350000 CPU: 71063.9, 0.00841007/step Wall: 71063.9, 0.00841007/step, 1.51849 hours remaining, 3852.460938 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: 49350000 1867.0722 10517.7193 6796.7994 80.7673 -67558.5554 -656.5190 0.0000 0.0000 21921.9587 -27030.7575 309.7903 -48952.7161 -26856.0969 311.3713 59.7543 66.7688 310619.6527 -9.7240 -9.4574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49350000 PRESSURE: 49350500 662.302 -5.92435 -224.286 -5.92435 381.442 -533.293 -224.286 -533.293 -616.3 GPRESSURE: 49350500 620.364 -103.52 -162.27 -25.5126 449.856 -610.891 -155.909 -169.62 -482.455 PRESSAVG: 49350500 44.3026 40.3056 -44.9726 40.3056 -70.128 -54.8714 -44.9726 -54.8714 -9.57908 GPRESSAVG: 49350500 42.1801 41.6815 -43.5998 40.2706 -71.6045 -54.0329 -45.8432 -53.3224 -4.9491 TIMING: 49350500 CPU: 71068.1, 0.00841792/step Wall: 71068.1, 0.00841792/step, 1.51873 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49350500 1881.9288 10260.1014 6837.7084 86.8093 -67616.0208 -656.6852 0.0000 0.0000 21941.8816 -27264.2766 310.0718 -49206.1582 -27088.6128 310.4718 142.4811 195.9215 310318.1031 -11.8015 -11.4578 LDB: ============= START OF LOAD BALANCING ============== 71072 LDB: ============== END OF LOAD BALANCING =============== 71072 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71072 LDB: ============= START OF LOAD BALANCING ============== 71072.3 LDB: Largest compute 2960 load 0.040895 is 13.7% of average load 0.297593 LDB: Average compute 0.010230 is 3.4% of average load 0.297593 LDB: TIME 71072.4 LOAD: AVG 0.297593 MAX 0.319162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71072.4 LOAD: AVG 0.297593 MAX 0.319162 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71072.4 LOAD: AVG 0.297593 MAX 0.313641 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71072.4 LDB: =============== DONE WITH MIGRATION ================ 71072.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49351000 144.782 126.05 483.134 126.05 -427.201 -23.5018 483.134 -23.5018 213.153 GPRESSURE: 49351000 141.599 156.658 276.742 -22.5905 -414.128 -141.844 318.249 -46.7724 221.673 PRESSAVG: 49351000 23.9439 50.631 -18.756 50.631 -70.2961 25.9715 -18.756 25.9715 -5.14481 GPRESSAVG: 49351000 22.4818 50.2181 -19.4275 51.3286 -70.5828 26.7473 -19.1431 25.3657 -4.95225 TIMING: 49351000 CPU: 71072.3, 0.00845319/step Wall: 71072.3, 0.00845319/step, 1.52392 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49351000 1853.7904 10412.6199 6881.3087 85.5633 -67778.1274 -734.2146 0.0000 0.0000 22086.8819 -27192.1779 312.1209 -49279.0598 -27010.3993 310.8048 -23.0889 -16.9522 309787.8859 -17.1657 -17.6844 PRESSURE: 49351500 -135.084 409.749 325.162 409.749 -281.848 -285.652 325.162 -285.652 372.002 GPRESSURE: 49351500 -137.313 343.474 319.241 218.519 -195.702 -113.732 361.591 -543.779 321.172 PRESSAVG: 49351500 -47.26 56.6072 14.4047 56.6072 25.7239 43.9623 14.4047 43.9623 32.4891 GPRESSAVG: 49351500 -47.1196 55.0796 14.9957 55.4735 26.16 45.0346 16.2248 45.0163 31.1522 TIMING: 49351500 CPU: 71076.5, 0.00842572/step Wall: 71076.5, 0.00842572/step, 1.5178 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49351500 1854.4288 10380.4957 6858.9821 67.7015 -67539.5308 -849.4512 0.0000 0.0000 21849.8005 -27377.5734 308.7706 -49227.3739 -27209.2321 310.7983 -14.9766 -3.9479 310590.0133 3.6510 3.3975 PRESSURE: 49352000 596.717 -144.74 -140.296 -144.74 -117.299 -215.108 -140.296 -215.108 -13.0561 GPRESSURE: 49352000 386.428 -339.007 -97.3692 45.7128 102.551 -159.327 -489.618 49.7033 49.6017 PRESSAVG: 49352000 -44.4956 46.1034 46.5637 46.1034 19.1995 31.2103 46.5637 31.2103 23.7934 GPRESSAVG: 49352000 -45.7737 46.6181 46.9016 47.4296 19.6089 31.7013 47.6116 30.9209 23.3747 TIMING: 49352000 CPU: 71080.7, 0.00836912/step Wall: 71080.7, 0.00836912/step, 1.50644 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49352000 1877.7667 10227.5335 6853.9095 88.0819 -67978.7491 -631.3752 0.0000 0.0000 22063.8903 -27498.9425 311.7960 -49562.8327 -27323.6131 310.1488 155.4538 179.5270 309492.6672 -0.5009 -0.9300 LDB: ============= START OF LOAD BALANCING ============== 71085.5 LDB: ============== END OF LOAD BALANCING =============== 71085.5 LDB: =============== DONE WITH MIGRATION ================ 71085.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71085.8 LDB: Largest compute 952 load 0.039254 is 13.2% of average load 0.298418 LDB: Average compute 0.010249 is 3.4% of average load 0.298418 LDB: TIME 71085.8 LOAD: AVG 0.298418 MAX 0.326123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71085.8 LOAD: AVG 0.298418 MAX 0.326123 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71085.8 LOAD: AVG 0.298418 MAX 0.314589 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71085.8 LDB: =============== DONE WITH MIGRATION ================ 71085.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49352500 -90.838 152.371 482.731 152.371 -466.408 326.023 482.731 326.023 -302.954 GPRESSURE: 49352500 -173.34 77.5594 578.259 264.784 -310.401 252.405 147.309 196.299 -352.465 PRESSAVG: 49352500 -42.3507 58.7238 25.8984 58.7238 47.4314 35.9098 25.8984 35.9098 29.1842 GPRESSAVG: 49352500 -42.0069 61.4637 27.5659 57.6224 46.2408 36.3522 27.8899 34.9941 28.3073 TIMING: 49352500 CPU: 71084.9, 0.00839593/step Wall: 71084.9, 0.00839593/step, 1.5101 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49352500 1846.5904 10256.0806 6862.1940 81.7261 -67722.9325 -729.8407 0.0000 0.0000 21966.9259 -27439.2562 310.4257 -49406.1821 -27258.7338 309.8815 -286.7334 -278.7354 310594.0067 11.4216 10.8470 PRESSURE: 49353000 307.782 446.189 262.518 446.189 -161.836 87.5195 262.518 87.5195 -250.929 GPRESSURE: 49353000 370.393 635.679 416.025 397.238 -136.992 1.08205 65.7186 89.2366 -331.862 PRESSAVG: 49353000 -18.5397 45.1082 31.7474 45.1082 -9.37915 -12.4989 31.7474 -12.4989 4.715 GPRESSAVG: 49353000 -18.6906 45.5506 31.6614 44.6036 -10.1985 -12.8112 29.6202 -12.4444 4.3395 TIMING: 49353000 CPU: 71089.1, 0.0083812/step Wall: 71089.1, 0.0083812/step, 1.50629 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49353000 1876.9559 10182.1747 6896.9542 92.1262 -67831.0173 -690.4362 0.0000 0.0000 21958.8535 -27514.3891 310.3116 -49473.2425 -27340.1349 308.3528 -34.9945 -32.8202 310580.7838 -7.7346 -8.1832 PRESSURE: 49353500 560.834 -394.865 10.5802 -394.865 -287.474 -435.557 10.5802 -435.557 -66.1173 GPRESSURE: 49353500 470.142 -379.443 96.883 -518.1 -87.1554 -300.827 -174.558 -361.948 -65.6374 PRESSAVG: 49353500 -52.195 69.0337 4.99838 69.0337 85.6906 2.90639 4.99838 2.90639 31.7045 GPRESSAVG: 49353500 -53.634 66.8421 2.74988 68.6508 84.8289 3.78193 6.8387 1.03475 30.9663 TIMING: 49353500 CPU: 71093.3, 0.00834035/step Wall: 71093.3, 0.00834035/step, 1.49779 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49353500 1907.3870 10312.9787 6870.4689 75.4894 -67973.8032 -519.6348 0.0000 0.0000 21869.8042 -27457.3097 309.0532 -49327.1139 -27292.3963 307.7187 69.0808 105.7830 310092.3793 21.7334 20.7204 LDB: ============= START OF LOAD BALANCING ============== 71098.9 LDB: ============== END OF LOAD BALANCING =============== 71098.9 LDB: =============== DONE WITH MIGRATION ================ 71098.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71099.2 LDB: Largest compute 1114 load 0.038799 is 13.0% of average load 0.297322 LDB: Average compute 0.010244 is 3.4% of average load 0.297322 LDB: TIME 71099.2 LOAD: AVG 0.297322 MAX 0.32528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71099.2 LOAD: AVG 0.297322 MAX 0.32528 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71099.2 LOAD: AVG 0.297322 MAX 0.31311 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71099.2 LDB: =============== DONE WITH MIGRATION ================ 71099.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49354000 105.925 -259.112 561.74 -259.112 -422.138 -81.7434 561.74 -81.7434 -426.29 GPRESSURE: 49354000 -2.11215 -353.178 589.685 -355.157 -385.051 -175.877 613.101 -53.6805 -259.268 PRESSAVG: 49354000 -27.1792 -4.92242 -50.9033 -4.92242 6.43494 15.8259 -50.9033 15.8259 0.482622 GPRESSAVG: 49354000 -27.846 -3.25836 -49.6791 -5.55105 7.5748 14.0502 -51.9912 18.3799 -0.317947 TIMING: 49354000 CPU: 71097.5, 0.00841708/step Wall: 71097.5, 0.00841709/step, 1.5104 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49354000 1888.4678 10255.2412 6881.4253 80.3549 -67925.9232 -653.7611 0.0000 0.0000 21755.3734 -27718.8219 307.4362 -49474.1952 -27545.6717 308.8716 -247.5009 -215.4770 310621.3487 -6.7539 -6.8631 PRESSURE: 49354500 811.117 -438.016 -69.839 -438.016 403.98 -62.6656 -69.839 -62.6656 221.864 GPRESSURE: 49354500 697.694 -390.619 -216.258 -576.841 406.748 -44.856 -239.962 2.114 384.775 PRESSAVG: 49354500 16.0012 17.3283 14.3009 17.3283 77.8483 24.4314 14.3009 24.4314 -16.1034 GPRESSAVG: 49354500 16.0084 19.0688 12.2324 16.8541 78.4351 23.7483 13.7764 25.1342 -15.8605 TIMING: 49354500 CPU: 71101.7, 0.00838331/step Wall: 71101.7, 0.00838331/step, 1.50317 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49354500 1824.9640 10339.6092 6908.0273 81.2136 -68042.7601 -569.0283 0.0000 0.0000 22128.5835 -27329.3906 312.7102 -49457.9742 -27148.5183 308.9568 478.9869 496.4059 310504.7306 25.9154 26.1943 WRITING COORDINATES TO DCD FILE AT STEP 49355000 WRITING COORDINATES TO RESTART FILE AT STEP 49355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49355000 -177.408 297.903 -389.838 297.903 104.42 -80.4221 -389.838 -80.4221 102.719 GPRESSURE: 49355000 -123.054 210.143 -364.058 281.778 110.681 2.17663 -407.191 -344.407 126.031 PRESSAVG: 49355000 -25.8254 48.4486 12.5341 48.4486 71.837 1.06854 12.5341 1.06854 -4.23604 GPRESSAVG: 49355000 -23.7496 47.025 12.81 47.62 70.7347 4.30673 9.88839 0.450414 -3.81972 TIMING: 49355000 CPU: 71105.9, 0.00841638/step Wall: 71105.9, 0.00841638/step, 1.50793 hours remaining, 3852.460938 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: 49355000 1864.3027 10303.2639 6885.6247 84.6532 -67810.1958 -729.8399 0.0000 0.0000 21944.4141 -27457.7770 310.1076 -49402.1912 -27286.0819 310.1927 9.9102 37.8860 311566.5521 13.9252 14.3885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49355000 PRESSURE: 49355500 -692.721 -391.207 -109.169 -391.207 -416.243 -429.146 -109.169 -429.146 -295.928 GPRESSURE: 49355500 -576.018 -189.052 -79.8651 -175.914 -407.014 -451.638 -260.587 -171.711 -387.79 PRESSAVG: 49355500 -19.4385 40.2177 -47.6973 40.2177 35.0007 13.2336 -47.6973 13.2336 -24.0825 GPRESSAVG: 49355500 -20.6645 43.1861 -48.6379 40.5672 37.7531 12.9381 -48.854 14.7264 -24.7409 TIMING: 49355500 CPU: 71110.1, 0.00847208/step Wall: 71110.1, 0.00847208/step, 1.51674 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49355500 1857.5014 10262.9356 6884.4040 98.7978 -68002.2499 -540.3317 0.0000 0.0000 22099.7438 -27339.1990 312.3026 -49438.9428 -27171.0715 308.9421 -468.2978 -456.9407 311251.4871 -2.8401 -2.5508 LDB: ============= START OF LOAD BALANCING ============== 71112.4 LDB: ============== END OF LOAD BALANCING =============== 71112.4 LDB: =============== DONE WITH MIGRATION ================ 71112.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71112.7 LDB: Largest compute 1400 load 0.038640 is 13.0% of average load 0.297258 LDB: Average compute 0.010210 is 3.4% of average load 0.297258 LDB: TIME 71112.7 LOAD: AVG 0.297258 MAX 0.323673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71112.7 LOAD: AVG 0.297258 MAX 0.323673 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71112.7 LOAD: AVG 0.297258 MAX 0.31329 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71112.7 LDB: =============== DONE WITH MIGRATION ================ 71112.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49356000 258.477 23.7549 173.046 23.7549 263.672 81.7377 173.046 81.7377 -268.896 GPRESSURE: 49356000 270.46 -34.1769 396.211 -40.3731 303.449 80.7518 -50.7491 136.117 -201.729 PRESSAVG: 49356000 60.8219 17.2728 -34.5549 17.2728 -12.1771 -16.1768 -34.5549 -16.1768 0.444151 GPRESSAVG: 49356000 59.8168 17.7509 -33.6322 18.0623 -12.9885 -17.2021 -32.899 -17.3784 2.13645 TIMING: 49356000 CPU: 71114.3, 0.00843435/step Wall: 71114.3, 0.00843434/step, 1.50881 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49356000 1865.5400 10342.0190 6876.6258 86.2919 -67636.1767 -654.6426 0.0000 0.0000 21974.7016 -27145.6410 310.5356 -49120.3426 -26963.0607 309.9834 84.4179 124.0599 310442.6494 16.3630 16.3216 PRESSURE: 49356500 -487.23 -131.599 111.954 -131.599 -453.898 -452.942 111.954 -452.942 -802.311 GPRESSURE: 49356500 -373.091 -135.547 53.7339 -173.949 -498.246 -241.837 53.0997 -366.652 -825.872 PRESSAVG: 49356500 -15.94 -8.0026 -83.9813 -8.0026 24.6759 -13.0868 -83.9813 -13.0868 -0.568584 GPRESSAVG: 49356500 -14.5249 -7.82921 -82.1234 -6.5939 26.3084 -11.9314 -86.0752 -14.2108 -0.0656976 TIMING: 49356500 CPU: 71118.5, 0.00836121/step Wall: 71118.5, 0.00836122/step, 1.49457 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49356500 1892.7412 10360.5311 6900.0850 84.7928 -67503.9815 -727.7194 0.0000 0.0000 21914.8639 -27078.6868 309.6900 -48993.5507 -26908.2627 311.4786 -581.1466 -565.7364 311935.7735 2.7224 3.9059 PRESSURE: 49357000 -95.5572 -180.407 -157.577 -180.407 196.581 87.1183 -157.577 87.1183 -147.343 GPRESSURE: 49357000 56.4191 -234.92 -186.505 -333.869 1.70412 -68.4073 -248.899 208.367 -17.8168 PRESSAVG: 49357000 -1.42157 23.0722 17.7076 23.0722 5.58786 13.5732 17.7076 13.5732 36.9543 GPRESSAVG: 49357000 0.234195 22.6729 17.2407 21.4274 4.5917 16.2699 19.1465 16.0616 37.7194 TIMING: 49357000 CPU: 71122.7, 0.00841046/step Wall: 71122.7, 0.00841046/step, 1.5022 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49357000 1856.3953 10294.7753 6861.0858 88.3129 -67421.5833 -873.5562 0.0000 0.0000 22038.7291 -27155.8411 311.4404 -49194.5702 -26976.4775 310.5554 -15.4396 13.4355 311124.9464 13.7068 14.1818 LDB: ============= START OF LOAD BALANCING ============== 71125.8 LDB: ============== END OF LOAD BALANCING =============== 71125.8 LDB: =============== DONE WITH MIGRATION ================ 71125.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71126.1 LDB: Largest compute 2950 load 0.036180 is 12.2% of average load 0.296396 LDB: Average compute 0.010200 is 3.4% of average load 0.296396 LDB: TIME 71126.1 LOAD: AVG 0.296396 MAX 0.330129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71126.1 LOAD: AVG 0.296396 MAX 0.330129 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71126.1 LOAD: AVG 0.296396 MAX 0.312525 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71126.2 LDB: =============== DONE WITH MIGRATION ================ 71126.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49357500 365.581 64.1109 -57.7609 64.1109 -153.861 -134.826 -57.7609 -134.826 -29.5853 GPRESSURE: 49357500 337.309 -22.3874 146.477 10.7971 -60.6396 -234.272 -63.6393 -48.7984 -86.1306 PRESSAVG: 49357500 -7.05897 2.59052 23.1873 2.59052 -31.0004 -4.04415 23.1873 -4.04415 -9.55632 GPRESSAVG: 49357500 -9.18834 1.56435 24.7049 5.31875 -29.2427 -5.42231 22.4973 -5.71215 -11.1965 TIMING: 49357500 CPU: 71126.9, 0.0083959/step Wall: 71126.9, 0.0083959/step, 1.49844 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49357500 1887.7295 10396.6124 6897.5222 82.2528 -67779.8462 -613.1515 0.0000 0.0000 21903.3909 -27225.4899 309.5279 -49128.8808 -27049.1369 310.3568 60.7116 63.5128 310713.7954 -15.8719 -16.5425 PRESSURE: 49358000 -4.87485 -119.112 211.87 -119.112 -74.4448 -185.453 211.87 -185.453 -75.4246 GPRESSURE: 49358000 182.126 -181.747 229.164 90.9635 -225.791 -9.38472 79.2835 -114.764 -84.4998 PRESSAVG: 49358000 1.91436 -0.0850022 7.24746 -0.0850022 -52.3726 27.7313 7.24746 27.7313 16.0087 GPRESSAVG: 49358000 3.74788 0.302922 7.10955 -1.11869 -53.9705 27.3398 5.32505 30.0237 15.2146 TIMING: 49358000 CPU: 71131.1, 0.00834849/step Wall: 71131.1, 0.00834849/step, 1.48881 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49358000 1848.6741 10312.9322 6875.2649 93.5206 -67429.2483 -739.0614 0.0000 0.0000 21892.2642 -27145.6537 309.3706 -49037.9179 -26965.0418 310.3149 -51.5814 -42.7216 311530.2885 -11.4832 -11.6693 PRESSURE: 49358500 52.6021 -134.249 288.257 -134.249 226.599 162.303 288.257 162.303 -109.904 GPRESSURE: 49358500 214.772 -156.416 270.32 152.931 104.5 221.751 370.325 103.355 -37.2992 PRESSAVG: 49358500 47.8867 -15.9031 11.3925 -15.9031 6.90413 8.60263 11.3925 8.60263 26.8927 GPRESSAVG: 49358500 48.1514 -16.4899 10.8234 -15.9343 5.37896 9.30183 11.2444 7.19996 26.5792 TIMING: 49358500 CPU: 71135.3, 0.00835742/step Wall: 71135.3, 0.00835742/step, 1.48925 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49358500 1800.8842 10327.1376 6877.1421 100.0534 -67448.6158 -834.2038 0.0000 0.0000 21859.3185 -27318.2838 308.9051 -49177.6023 -27150.7115 310.5845 56.4325 93.9907 310294.2591 27.2278 26.7032 LDB: ============= START OF LOAD BALANCING ============== 71139.2 LDB: ============== END OF LOAD BALANCING =============== 71139.2 LDB: =============== DONE WITH MIGRATION ================ 71139.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71139.5 LDB: Largest compute 952 load 0.041164 is 13.8% of average load 0.297408 LDB: Average compute 0.010234 is 3.4% of average load 0.297408 LDB: TIME 71139.5 LOAD: AVG 0.297408 MAX 0.329936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71139.5 LOAD: AVG 0.297408 MAX 0.329936 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71139.5 LOAD: AVG 0.297408 MAX 0.312725 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71139.5 LDB: =============== DONE WITH MIGRATION ================ 71139.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49359000 -156.728 634.416 -56.2123 634.416 -934.591 -137.396 -56.2123 -137.396 81.1482 GPRESSURE: 49359000 -237.845 592.571 -139.852 531.226 -723.128 -40.7288 -64.4635 -69.1295 63.68 PRESSAVG: 49359000 -11.1265 37.759 -39.4527 37.759 27.3229 75.8408 -39.4527 75.8408 6.42886 GPRESSAVG: 49359000 -10.8146 38.0457 -41.1227 35.9208 27.3654 74.0137 -38.7666 75.5399 7.58912 TIMING: 49359000 CPU: 71139.5, 0.00838505/step Wall: 71139.5, 0.00838505/step, 1.493 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49359000 1908.1639 10235.6311 6907.5053 84.1216 -67881.2280 -510.3507 0.0000 0.0000 21925.1959 -27330.9608 309.8360 -49256.1567 -27161.4129 309.7131 -336.7237 -299.0974 310437.1095 7.5417 8.0466 PRESSURE: 49359500 -285.647 270.283 501.753 270.283 74.6231 197.505 501.753 197.505 399.079 GPRESSURE: 49359500 -169.272 111.756 609.19 260.306 81.5118 252.854 237.618 145.911 333.71 PRESSAVG: 49359500 -28.1292 53.2507 -34.1545 53.2507 6.88512 15.4729 -34.1545 15.4729 -12.0499 GPRESSAVG: 49359500 -28.0979 50.822 -36.8024 54.3111 6.43085 15.9578 -36.6681 15.8136 -12.878 TIMING: 49359500 CPU: 71143.7, 0.00840533/step Wall: 71143.7, 0.00840533/step, 1.49545 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49359500 1909.6427 10307.7389 6822.2990 78.2920 -67572.5625 -631.6102 0.0000 0.0000 21847.3073 -27238.8927 308.7353 -49086.2001 -27073.7234 309.3139 62.6852 81.9831 312206.8281 -11.0980 -11.5150 WRITING COORDINATES TO DCD FILE AT STEP 49360000 WRITING COORDINATES TO RESTART FILE AT STEP 49360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49360000 -38.7221 310.265 -30.278 310.265 105.251 -214.235 -30.278 -214.235 -86.5034 GPRESSURE: 49360000 -74.597 261.637 2.23498 298.502 68.7013 -278.809 -161.706 -228.385 100.839 PRESSAVG: 49360000 -84.2998 38.5285 40.1241 38.5285 70.7196 10.0581 40.1241 10.0581 -15.3105 GPRESSAVG: 49360000 -85.0474 38.6595 41.1796 37.7404 73.0273 9.94977 41.4397 10.5078 -14.9142 TIMING: 49360000 CPU: 71147.9, 0.00840825/step Wall: 71147.9, 0.00840825/step, 1.4948 hours remaining, 3852.460938 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: 49360000 1866.6210 10297.3527 6847.7708 79.9758 -67263.1808 -800.5757 0.0000 0.0000 21915.7856 -27056.2506 309.7030 -48972.0362 -26888.3976 309.9049 -6.6582 31.6479 311008.4281 -9.6303 -8.9781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49360000 LDB: ============= START OF LOAD BALANCING ============== 71152.6 LDB: ============== END OF LOAD BALANCING =============== 71152.6 LDB: =============== DONE WITH MIGRATION ================ 71152.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71153 LDB: Largest compute 2950 load 0.039163 is 13.2% of average load 0.296867 LDB: Average compute 0.010218 is 3.4% of average load 0.296867 LDB: TIME 71153 LOAD: AVG 0.296867 MAX 0.317192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71153 LOAD: AVG 0.296867 MAX 0.317192 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71153 LOAD: AVG 0.296867 MAX 0.31267 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71153 LDB: =============== DONE WITH MIGRATION ================ 71153 Info: useSync: 1 useProxySync: 0 PRESSURE: 49360500 -172.584 -323.519 165.34 -323.519 33.3203 61.1245 165.34 61.1245 150.85 GPRESSURE: 49360500 34.8184 -317.364 315.698 -300.212 -214.422 -111.593 96.9819 86.0532 213.034 PRESSAVG: 49360500 -13.8123 -15.7158 24.7706 -15.7158 34.9227 43.996 24.7706 43.996 36.1984 GPRESSAVG: 49360500 -12.6414 -15.8977 23.7897 -15.6222 34.1271 43.9017 25.7226 43.0259 35.4263 TIMING: 49360500 CPU: 71152.1, 0.00840242/step Wall: 71152.1, 0.00840242/step, 1.4926 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49360500 1883.4408 10290.7381 6880.0074 86.8513 -67481.9498 -737.8794 0.0000 0.0000 21930.5518 -27148.2399 309.9117 -49078.7917 -26988.1039 309.5776 3.8621 11.1433 311533.1862 19.1030 18.9707 PRESSURE: 49361000 4.14496 41.8376 -122.697 41.8376 103.857 -139.637 -122.697 -139.637 191.252 GPRESSURE: 49361000 109.047 3.33545 -112.534 260.931 24.0501 -254.839 -24.5067 -31.279 307.902 PRESSAVG: 49361000 -35.375 37.3019 -52.7084 37.3019 38.0911 -36.9248 -52.7084 -36.9248 13.5492 GPRESSAVG: 49361000 -35.4771 37.5384 -53.8202 35.515 37.0107 -34.8038 -50.8557 -36.2415 12.8181 TIMING: 49361000 CPU: 71156.3, 0.00840655/step Wall: 71156.3, 0.00840655/step, 1.49216 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49361000 1841.9300 10452.5776 6887.8628 100.8830 -67912.9449 -404.5548 0.0000 0.0000 21901.4913 -27132.7551 309.5010 -49034.2463 -26961.5583 310.3289 99.7513 146.9999 311841.9237 5.4218 4.7839 PRESSURE: 49361500 -533.455 418.568 270.368 418.568 -522.236 -138.189 270.368 -138.189 82.4155 GPRESSURE: 49361500 -539.59 387.118 289.433 404.269 -559.037 -47.959 211.201 -227.317 203.613 PRESSAVG: 49361500 -44.5153 63.7272 15.0891 63.7272 -1.17922 -32.5276 15.0891 -32.5276 -6.05081 GPRESSAVG: 49361500 -43.1282 64.651 14.3529 62.2747 -2.40355 -31.8337 15.1687 -31.4622 -3.48596 TIMING: 49361500 CPU: 71160.5, 0.0084028/step Wall: 71160.5, 0.0084028/step, 1.49033 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49361500 1858.5327 10372.0133 6833.8993 92.0001 -67326.3231 -843.6324 0.0000 0.0000 21845.3810 -27168.1291 308.7081 -49013.5101 -26990.4463 310.0579 -324.4252 -298.3384 313163.6591 -17.2484 -16.3392 LDB: ============= START OF LOAD BALANCING ============== 71166.1 LDB: ============== END OF LOAD BALANCING =============== 71166.1 LDB: =============== DONE WITH MIGRATION ================ 71166.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71166.4 LDB: Largest compute 3187 load 0.041129 is 13.8% of average load 0.297044 LDB: Average compute 0.010185 is 3.4% of average load 0.297044 LDB: TIME 71166.4 LOAD: AVG 0.297044 MAX 0.320352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71166.4 LOAD: AVG 0.297044 MAX 0.320352 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71166.4 LOAD: AVG 0.297044 MAX 0.313136 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71166.4 LDB: =============== DONE WITH MIGRATION ================ 71166.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49362000 -59.6454 191.353 -226.667 191.353 354.455 -40.1507 -226.667 -40.1507 -733.087 GPRESSURE: 49362000 68.9914 179.556 -196.291 224.857 269.204 -115.135 -217.623 -11.4539 -736.935 PRESSAVG: 49362000 18.6588 25.1339 -33.2252 25.1339 8.69529 -3.13842 -33.2252 -3.13842 -10.9673 GPRESSAVG: 49362000 17.5661 22.6916 -33.1511 24.7278 8.2351 -3.69079 -30.2572 -2.57883 -12.3387 TIMING: 49362000 CPU: 71164.7, 0.00838482/step Wall: 71164.7, 0.00838482/step, 1.48598 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49362000 1859.7572 10274.8487 6869.8909 85.3408 -67636.2668 -620.5019 0.0000 0.0000 22113.3281 -27053.6031 312.4946 -49166.9312 -26877.3548 310.2741 -146.0923 -132.9130 311938.4269 5.4623 4.4875 PRESSURE: 49362500 322.687 534.399 -201.482 534.399 15.2112 205.164 -201.482 205.164 269.885 GPRESSURE: 49362500 442.721 244.596 -264.144 547.378 63.2503 316.594 -213.893 52.7277 102.675 PRESSAVG: 49362500 -22.8622 23.1866 -57.3235 23.1866 40.2052 -48.5067 -57.3235 -48.5067 2.45415 GPRESSAVG: 49362500 -21.6288 23.7517 -57.8155 24.558 39.0217 -47.4415 -56.3188 -48.8076 3.1842 TIMING: 49362500 CPU: 71168.9, 0.0083541/step Wall: 71168.9, 0.0083541/step, 1.47937 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49362500 1874.0238 10445.2432 6928.5001 96.8590 -67729.5907 -523.6891 0.0000 0.0000 21711.0649 -27197.5887 306.8100 -48908.6537 -27033.7857 309.6010 202.5947 202.8822 311954.9233 6.5990 6.8590 PRESSURE: 49363000 -225.698 -162.032 -136.17 -162.032 990.51 65.4571 -136.17 65.4571 189.037 GPRESSURE: 49363000 95.9804 -45.6451 -352.533 -150.965 780.7 113.791 -122.867 75.9373 111.7 PRESSAVG: 49363000 -8.05076 58.2627 -46.6007 58.2627 -62.2391 -9.83742 -46.6007 -9.83742 31.6373 GPRESSAVG: 49363000 -9.68225 58.5152 -44.7359 56.9314 -62.5534 -9.53285 -48.1659 -8.6277 32.8605 TIMING: 49363000 CPU: 71173.1, 0.00841534/step Wall: 71173.1, 0.00841533/step, 1.48905 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49363000 1841.1580 10211.9389 6866.5092 83.2201 -67675.3745 -642.4308 0.0000 0.0000 21933.0442 -27381.9349 309.9469 -49314.9791 -27203.9528 309.1615 317.9495 329.4602 311031.2395 -12.8842 -13.1251 PRESSURE: 49363500 -427.819 -170.925 116.06 -170.925 43.4441 166.874 116.06 166.874 -3.98074 GPRESSURE: 49363500 -232.055 -13.7707 239.752 -222.5 64.4999 -19.7669 113.394 334.35 -185.599 PRESSAVG: 49363500 11.109 20.1129 -1.28963 20.1129 6.59227 -22.8866 -1.28963 -22.8866 7.39253 GPRESSAVG: 49363500 12.4398 22.2335 -1.74263 20.9958 6.83587 -24.1037 -1.64401 -24.7877 5.33412 TIMING: 49363500 CPU: 71177.3, 0.00845138/step Wall: 71177.3, 0.00845138/step, 1.49425 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49363500 1821.1358 10195.6603 6880.9978 69.1847 -67651.3345 -691.1928 0.0000 0.0000 21947.8714 -27427.6774 310.1565 -49375.5487 -27248.2602 308.8382 -129.4517 -117.7180 311772.8985 8.3646 8.2033 LDB: ============= START OF LOAD BALANCING ============== 71179.5 LDB: ============== END OF LOAD BALANCING =============== 71179.5 LDB: =============== DONE WITH MIGRATION ================ 71179.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71179.9 LDB: Largest compute 1114 load 0.042742 is 14.3% of average load 0.298023 LDB: Average compute 0.010211 is 3.4% of average load 0.298023 LDB: TIME 71179.9 LOAD: AVG 0.298023 MAX 0.330723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71179.9 LOAD: AVG 0.298023 MAX 0.330723 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71179.9 LOAD: AVG 0.298023 MAX 0.31404 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71179.9 LDB: =============== DONE WITH MIGRATION ================ 71179.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49364000 -297.748 -148.347 -132.672 -148.347 -599.463 -135.532 -132.672 -135.532 -813.587 GPRESSURE: 49364000 -326.372 -105.927 -118.275 -143.036 -552.37 -258.119 -76.2512 -170.284 -781.629 PRESSAVG: 49364000 95.7813 55.3112 -27.8872 55.3112 -88.6057 -61.4487 -27.8872 -61.4487 -27.9711 GPRESSAVG: 49364000 96.9933 52.9026 -29.0708 57.1305 -90.9244 -58.9746 -27.9692 -64.7208 -27.2099 TIMING: 49364000 CPU: 71181.5, 0.00841559/step Wall: 71181.5, 0.00841559/step, 1.48675 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49364000 1910.2149 10369.1248 6891.3110 93.4876 -67702.4447 -660.7831 0.0000 0.0000 21889.9276 -27209.1619 309.3376 -49099.0895 -27038.8320 309.0094 -570.2657 -553.4570 311841.5567 -6.9318 -7.0470 PRESSURE: 49364500 323.897 181.169 58.6775 181.169 624.179 196.79 58.6775 196.79 440.56 GPRESSURE: 49364500 489.781 -11.9404 -77.617 63.4663 475.194 343.747 -118.999 195.778 531.273 PRESSAVG: 49364500 -61.2863 27.6618 25.6092 27.6618 51.4391 -68.9686 25.6092 -68.9686 6.10169 GPRESSAVG: 49364500 -62.2972 29.5746 24.199 27.171 50.2873 -70.9699 25.5298 -68.4965 6.02036 TIMING: 49364500 CPU: 71185.7, 0.00839309/step Wall: 71185.7, 0.00839309/step, 1.48161 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49364500 1847.2686 10451.4163 6839.5299 78.6270 -68088.6228 -305.0923 0.0000 0.0000 21915.8296 -27261.0437 309.7037 -49176.8733 -27085.9194 310.3828 462.8786 498.7494 310867.2538 -1.2485 -1.9965 WRITING COORDINATES TO DCD FILE AT STEP 49365000 WRITING COORDINATES TO RESTART FILE AT STEP 49365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49365000 7.18719 284.471 -111.992 284.471 -126.211 -137.897 -111.992 -137.897 97.174 GPRESSURE: 49365000 200.218 287.126 -221.564 75.3987 -355.248 -196.534 -37.8127 -79.1536 158.7 PRESSAVG: 49365000 59.8097 54.7353 56.5372 54.7353 1.95977 -45.0949 56.5372 -45.0949 -0.340151 GPRESSAVG: 49365000 58.8035 53.0176 56.3238 54.7789 2.01393 -42.364 56.972 -44.3387 0.29613 TIMING: 49365000 CPU: 71189.9, 0.00835549/step Wall: 71189.9, 0.00835549/step, 1.47381 hours remaining, 3852.460938 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: 49365000 1843.3060 10396.5451 6891.7869 87.0525 -67800.5396 -579.3053 0.0000 0.0000 21780.6837 -27380.4708 307.7938 -49161.1545 -27218.0996 309.5124 -7.2833 1.2232 311496.0116 20.4764 20.3712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49365000 LDB: ============= START OF LOAD BALANCING ============== 71192.9 LDB: ============== END OF LOAD BALANCING =============== 71192.9 LDB: =============== DONE WITH MIGRATION ================ 71192.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71193.3 LDB: Largest compute 143 load 0.039398 is 13.3% of average load 0.296817 LDB: Average compute 0.010194 is 3.4% of average load 0.296817 LDB: TIME 71193.3 LOAD: AVG 0.296817 MAX 0.326146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71193.3 LOAD: AVG 0.296817 MAX 0.326146 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71193.3 LOAD: AVG 0.296817 MAX 0.313065 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71193.3 LDB: =============== DONE WITH MIGRATION ================ 71193.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49365500 -458.546 399.38 -296.228 399.38 -71.759 -394.563 -296.228 -394.563 898.114 GPRESSURE: 49365500 -414.548 522.625 -134.943 335.08 -57.32 -401.122 -197.757 -288.915 923.128 PRESSAVG: 49365500 47.7751 25.5185 -3.22259 25.5185 -54.7342 29.5413 -3.22259 29.5413 15.3748 GPRESSAVG: 49365500 48.4766 26.7851 -2.90031 25.9939 -54 27.792 -3.61406 31.2922 16.0269 TIMING: 49365500 CPU: 71194.1, 0.00842409/step Wall: 71194.1, 0.00842409/step, 1.48475 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49365500 1842.8231 10324.1667 6824.4472 82.2566 -67696.1124 -564.6890 0.0000 0.0000 21940.8747 -27246.2330 310.0576 -49187.1077 -27063.6171 309.9221 122.6027 150.4202 311579.5909 2.8052 3.5012 PRESSURE: 49366000 147.446 144.399 -25.5203 144.399 812.161 135.787 -25.5203 135.787 172.473 GPRESSURE: 49366000 105.14 99.345 -215.352 291.691 815.627 19.821 98.9767 298.223 297.579 PRESSAVG: 49366000 -52.3664 64.1209 17.8336 64.1209 7.4375 27.1023 17.8336 27.1023 6.71548 GPRESSAVG: 49366000 -53.1187 65.6674 17.9779 64.4969 8.3677 28.6086 15.3883 26.6558 6.29972 TIMING: 49366000 CPU: 71198.3, 0.00837146/step Wall: 71198.3, 0.00837147/step, 1.47431 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49366000 1867.5254 10277.4232 6836.6904 83.4449 -67676.6560 -593.2189 0.0000 0.0000 21814.1404 -27390.6507 308.2666 -49204.7910 -27222.1490 309.2057 377.3599 406.1150 311249.1496 -12.7378 -12.8171 PRESSURE: 49366500 507.827 37.237 -101.156 37.237 -440.54 249.16 -101.156 249.16 563.464 GPRESSURE: 49366500 367.765 190.191 -233.377 189.477 -243.685 200.115 0.273305 89.6812 668.022 PRESSAVG: 49366500 -11.495 59.3219 74.4386 59.3219 24.2931 -29.0533 74.4386 -29.0533 2.12269 GPRESSAVG: 49366500 -12.4537 59.2431 75.2367 61.085 25.2455 -29.0669 75.54 -30.2215 2.07427 TIMING: 49366500 CPU: 71202.4, 0.00836736/step Wall: 71202.4, 0.00836736/step, 1.47242 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49366500 1887.0033 10222.6196 6810.3105 82.8890 -67913.6737 -484.8325 0.0000 0.0000 21989.2122 -27406.4715 310.7407 -49395.6837 -27229.7626 309.3523 210.2502 264.0338 311228.5260 4.9736 4.9553 LDB: ============= START OF LOAD BALANCING ============== 71206.4 LDB: ============== END OF LOAD BALANCING =============== 71206.4 LDB: =============== DONE WITH MIGRATION ================ 71206.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71206.7 LDB: Largest compute 952 load 0.041167 is 13.9% of average load 0.296899 LDB: Average compute 0.010191 is 3.4% of average load 0.296899 LDB: TIME 71206.7 LOAD: AVG 0.296899 MAX 0.318201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71206.7 LOAD: AVG 0.296899 MAX 0.318201 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71206.7 LOAD: AVG 0.296899 MAX 0.312888 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71206.7 LDB: =============== DONE WITH MIGRATION ================ 71206.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49367000 8.80968 -601.907 -50.0243 -601.907 -431.406 59.1276 -50.0243 59.1276 -525.749 GPRESSURE: 49367000 -105.053 -349.615 -8.74999 -464.102 -395.273 28.6615 -9.67123 -105.709 -410.455 PRESSAVG: 49367000 -36.1873 35.2717 -15.3892 35.2717 -33.7233 -55.1151 -15.3892 -55.1151 -22.3074 GPRESSAVG: 49367000 -35.8236 36.9659 -15.9292 33.6647 -34.0325 -55.6096 -15.868 -56.3691 -22.9353 TIMING: 49367000 CPU: 71206.6, 0.00834836/step Wall: 71206.6, 0.00834836/step, 1.46792 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49367000 1843.7906 10277.6025 6852.3483 82.6694 -67513.3339 -727.6302 0.0000 0.0000 21886.1365 -27298.4168 309.2840 -49184.5533 -27134.8360 310.0636 -316.1150 -303.5934 311432.1618 -30.7393 -30.9305 PRESSURE: 49367500 -748.501 -38.2379 136.649 -38.2379 541.283 -527.536 136.649 -527.536 -491.162 GPRESSURE: 49367500 -507.471 -67.7891 192.387 -162.648 356.712 -495.447 189.47 -491.684 -461.619 PRESSAVG: 49367500 -73.2836 8.37653 -32.2656 8.37653 0.877847 -52.6289 -32.2656 -52.6289 -14.9612 GPRESSAVG: 49367500 -74.8085 6.29566 -32.4165 9.03087 1.69565 -53.8794 -30.0621 -51.1787 -14.9014 TIMING: 49367500 CPU: 71210.8, 0.00829836/step Wall: 71210.8, 0.00829836/step, 1.45798 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49367500 1938.6985 10240.2456 6834.9320 97.1201 -67274.3718 -937.6514 0.0000 0.0000 21866.2026 -27234.8243 309.0024 -49101.0269 -27067.9709 309.5870 -232.7934 -204.1257 311839.4092 -29.1223 -29.3381 PRESSURE: 49368000 -38.5836 -119.184 254.119 -119.184 -281.192 -404.764 254.119 -404.764 -36.5351 GPRESSURE: 49368000 28.396 -228.698 145.896 48.5393 -276.746 -479.75 426.576 -389.301 -44.9031 PRESSAVG: 49368000 -37.6117 3.65548 -24.2347 3.65548 23.8642 -50.8867 -24.2347 -50.8867 0.940451 GPRESSAVG: 49368000 -38.4183 4.44161 -23.8047 3.08713 25.3194 -50.7353 -24.9493 -52.2369 0.575686 TIMING: 49368000 CPU: 71214.9, 0.00833503/step Wall: 71214.9, 0.00833503/step, 1.46326 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49368000 1879.6960 10306.0448 6863.2862 73.7869 -67413.8371 -743.1013 0.0000 0.0000 21897.6663 -27136.4582 309.4470 -49034.1245 -26961.7253 309.5835 -118.7703 -97.7509 311585.8481 -4.2690 -4.1744 LDB: ============= START OF LOAD BALANCING ============== 71219.7 LDB: ============== END OF LOAD BALANCING =============== 71219.7 LDB: =============== DONE WITH MIGRATION ================ 71219.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71220 LDB: Largest compute 3201 load 0.038717 is 13.0% of average load 0.297907 LDB: Average compute 0.010228 is 3.4% of average load 0.297907 LDB: TIME 71220 LOAD: AVG 0.297907 MAX 0.320996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71220 LOAD: AVG 0.297907 MAX 0.320996 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71220 LOAD: AVG 0.297907 MAX 0.313871 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71220 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71220 PRESSURE: 49368500 12.747 -173.578 -206.013 -173.578 818.645 -7.49957 -206.013 -7.49957 122.381 GPRESSURE: 49368500 22.1757 -282.351 -163.256 -228.969 692.082 30.8459 -197.145 -199.658 325.023 PRESSAVG: 49368500 -8.41864 -4.55084 24.6713 -4.55084 -25.7086 -74.1007 24.6713 -74.1007 33.7167 GPRESSAVG: 49368500 -9.63699 -1.61831 25.5372 -3.33154 -26.0168 -73.4209 22.8978 -73.6516 34.2168 TIMING: 49368500 CPU: 71219.1, 0.00832589/step Wall: 71219.1, 0.00832589/step, 1.4605 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49368500 1853.3820 10345.3553 6811.5813 85.7269 -67550.9608 -557.2345 0.0000 0.0000 21994.6539 -27017.4960 310.8176 -49012.1499 -26841.7229 310.5999 317.9244 346.4270 310272.7283 -0.1368 -0.4790 PRESSURE: 49369000 -434.431 -463.918 -384.916 -463.918 200.696 232.705 -384.916 232.705 1380.75 GPRESSURE: 49369000 -185.138 -384.596 -325.459 -428.353 127.446 309.421 -201.178 165.572 1245.47 PRESSAVG: 49369000 -8.62379 -14.7636 7.21312 -14.7636 -18.1261 -54.7354 7.21312 -54.7354 -45.4168 GPRESSAVG: 49369000 -7.63695 -16.039 7.67055 -15.8974 -15.1843 -53.6412 7.6033 -54.125 -43.422 TIMING: 49369000 CPU: 71223.3, 0.00833452/step Wall: 71223.3, 0.00833452/step, 1.46086 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49369000 1847.4813 10425.0234 6868.7810 89.8300 -67692.7221 -487.3720 0.0000 0.0000 21948.2079 -27000.7706 310.1612 -48948.9785 -26830.5297 310.8842 382.3397 395.9276 310902.2916 -24.0556 -22.0811 PRESSURE: 49369500 216.787 322.465 -11.72 322.465 -540.376 -120.927 -11.72 -120.927 18.987 GPRESSURE: 49369500 192.899 340.916 89.3601 280.582 -490.699 -267.131 -99.9322 -93.6273 15.5447 PRESSAVG: 49369500 38.1488 -37.5602 0.346921 -37.5602 -19.7754 -42.4849 0.346921 -42.4849 8.61934 GPRESSAVG: 49369500 38.5131 -37.6401 -1.54285 -35.0627 -22.2863 -44.4927 3.12684 -42.2531 9.58663 TIMING: 49369500 CPU: 71227.4, 0.00833048/step Wall: 71227.4, 0.00833048/step, 1.45899 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49369500 1899.4876 10378.3639 6844.6468 78.5657 -67494.5079 -733.1074 0.0000 0.0000 21977.4337 -27049.1176 310.5742 -49026.5513 -26883.4412 311.5876 -101.5340 -94.0852 311456.8502 8.9976 8.6045 LDB: ============= START OF LOAD BALANCING ============== 71233 LDB: ============== END OF LOAD BALANCING =============== 71233 LDB: =============== DONE WITH MIGRATION ================ 71233 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71233.3 LDB: Largest compute 137 load 0.038269 is 12.9% of average load 0.296471 LDB: Average compute 0.010187 is 3.4% of average load 0.296471 LDB: TIME 71233.3 LOAD: AVG 0.296471 MAX 0.321666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71233.3 LOAD: AVG 0.296471 MAX 0.321666 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71233.3 LOAD: AVG 0.296471 MAX 0.312425 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71233.4 LDB: =============== DONE WITH MIGRATION ================ 71233.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49370000 WRITING COORDINATES TO RESTART FILE AT STEP 49370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49370000 198.359 71.3659 126.415 71.3659 167.105 -209.967 126.415 -209.967 639.595 GPRESSURE: 49370000 309.078 132.712 113.077 36.7432 152.194 -240.245 89.965 -308.772 633.507 PRESSAVG: 49370000 90.3907 57.371 18.9954 57.371 -34.9236 -37.5959 18.9954 -37.5959 -27.8406 GPRESSAVG: 49370000 91.6408 58.3024 20.5027 56.7613 -35.4614 -36.6996 18.633 -37.6383 -26.8345 TIMING: 49370000 CPU: 71231.6, 0.00840109/step Wall: 71231.6, 0.00840109/step, 1.47019 hours remaining, 3852.460938 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: 49370000 1848.7049 10353.0451 6832.2838 76.0377 -67838.6259 -618.3846 0.0000 0.0000 21997.5627 -27349.3763 310.8587 -49346.9391 -27175.6970 310.9111 335.0196 364.9263 310592.5517 9.2089 9.7816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49370000 PRESSURE: 49370500 -344.369 232.974 -85.0941 232.974 657.959 -554.435 -85.0941 -554.435 425.892 GPRESSURE: 49370500 -282.633 170.105 -78.2073 38.4866 645.404 -620.505 -201.296 -346.305 488.122 PRESSAVG: 49370500 5.29772 38.4197 89.3042 38.4197 12.7118 49.7999 89.3042 49.7999 14.8622 GPRESSAVG: 49370500 5.68537 39.3564 86.8802 39.7015 13.162 48.219 88.1707 50.905 14.5891 TIMING: 49370500 CPU: 71235.8, 0.00830854/step Wall: 71235.8, 0.00830854/step, 1.45284 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49370500 1848.0359 10423.9706 6842.1831 72.6925 -68022.3353 -641.7444 0.0000 0.0000 21965.8772 -27511.3204 310.4109 -49477.1976 -27340.5986 308.9419 246.4941 283.6312 309905.0400 10.9572 11.1455 PRESSURE: 49371000 384.929 348.939 159.293 348.939 44.6892 110.199 159.293 110.199 804.366 GPRESSURE: 49371000 452.631 290.022 82.7259 0.378446 146.847 98.8879 208.933 222.016 692.975 PRESSAVG: 49371000 -42.0587 33.0209 3.92125 33.0209 36.77 86.6971 3.92125 86.6971 13.0004 GPRESSAVG: 49371000 -41.2365 35.5074 3.51316 31.4831 37.5882 85.5846 5.11701 86.6519 12.2307 TIMING: 49371000 CPU: 71240, 0.00832961/step Wall: 71240, 0.00832961/step, 1.45537 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49371000 1874.9703 10246.1018 6805.2060 82.2496 -67929.5540 -553.2842 0.0000 0.0000 21832.5375 -27641.7730 308.5266 -49474.3105 -27462.1278 308.6866 411.3280 430.8175 309624.1541 2.5706 2.8608 PRESSURE: 49371500 459.328 -51.5692 -146.648 -51.5692 -610.338 -87.8459 -146.648 -87.8459 -154.327 GPRESSURE: 49371500 416.578 -151.894 -105.325 14.4708 -623.93 -46.1007 -151.591 -116.681 -121.596 PRESSAVG: 49371500 21.7613 40.6312 50.283 40.6312 -4.91535 33.7852 50.283 33.7852 -1.68307 GPRESSAVG: 49371500 21.6236 38.526 48.3544 41.2101 -4.82347 34.4155 50.1734 33.9015 -1.00808 TIMING: 49371500 CPU: 71244.1, 0.00836855/step Wall: 71244.1, 0.00836855/step, 1.46101 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49371500 1857.5064 10281.6446 6762.8880 78.7715 -67889.1339 -585.0110 0.0000 0.0000 21868.9639 -27624.3704 309.0414 -49493.3343 -27451.1675 308.3645 -101.7791 -109.6493 311023.7766 5.0543 5.2640 LDB: ============= START OF LOAD BALANCING ============== 71246.4 LDB: ============== END OF LOAD BALANCING =============== 71246.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71246.4 LDB: ============= START OF LOAD BALANCING ============== 71246.7 LDB: Largest compute 128 load 0.039003 is 13.1% of average load 0.297336 LDB: Average compute 0.010196 is 3.4% of average load 0.297336 LDB: TIME 71246.7 LOAD: AVG 0.297336 MAX 0.3245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71246.7 LOAD: AVG 0.297336 MAX 0.3245 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71246.7 LOAD: AVG 0.297336 MAX 0.313548 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71246.7 LDB: =============== DONE WITH MIGRATION ================ 71246.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49372000 49.7965 63.8843 -18.6883 63.8843 -355.135 -220.606 -18.6883 -220.606 -55.6928 GPRESSURE: 49372000 241.783 143.607 -31.8135 166.384 -300.66 -186.873 -309.236 -92.9491 -207.841 PRESSAVG: 49372000 86.212 -0.548294 -29.4101 -0.548294 -58.2891 20.2415 -29.4101 20.2415 32.3869 GPRESSAVG: 49372000 88.1668 -1.79131 -30.1625 0.217341 -59.3399 20.2484 -29.3885 19.4849 32.1341 TIMING: 49372000 CPU: 71248.3, 0.00835346/step Wall: 71248.3, 0.00835346/step, 1.45721 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49372000 1918.1262 10415.6613 6862.0658 73.9017 -67873.8911 -524.1623 0.0000 0.0000 22018.7724 -27109.5259 311.1584 -49128.2983 -26936.5142 309.7229 -120.3438 -88.9060 311748.3158 20.1032 20.3203 PRESSURE: 49372500 170.952 -19.4008 -97.2333 -19.4008 -160.294 303.242 -97.2333 303.242 632.345 GPRESSURE: 49372500 211.207 26.6933 118.782 -58.9015 -126.744 247.31 -212.867 1.0294 653.872 PRESSAVG: 49372500 36.4455 135.269 53.4489 135.269 -65.2249 -11.8636 53.4489 -11.8636 -29.3869 GPRESSAVG: 49372500 38.2857 136.917 54.1914 135.261 -65.8709 -12.1662 54.017 -11.3136 -30.3476 TIMING: 49372500 CPU: 71252.5, 0.00835098/step Wall: 71252.5, 0.00835098/step, 1.45562 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49372500 1823.7226 10431.6736 6886.1646 89.7413 -67598.4194 -656.6592 0.0000 0.0000 21842.9105 -27180.8660 308.6732 -49023.7765 -27017.8271 310.3209 214.3343 246.1115 311694.0145 -19.3888 -19.3109 PRESSURE: 49373000 462.235 107.041 24.1726 107.041 -520.595 117.926 24.1726 117.926 -143.435 GPRESSURE: 49373000 404.05 74.3929 13.3377 256.01 -426.845 123.44 -126.194 246.391 -111.093 PRESSAVG: 49373000 38.5256 64.9287 64.8631 64.9287 -84.5084 -27.2274 64.8631 -27.2274 -2.14386 GPRESSAVG: 49373000 38.0531 63.5151 67.2866 66.1116 -85.557 -27.1584 65.4989 -26.9318 -1.47689 TIMING: 49373000 CPU: 71256.7, 0.00834451/step Wall: 71256.7, 0.00834451/step, 1.45334 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49373000 1882.2076 10350.6257 6900.1149 90.4585 -67408.5012 -668.6931 0.0000 0.0000 21867.1974 -26986.5903 309.0164 -48853.7876 -26823.6831 311.2613 -67.2652 -44.6294 312606.6241 -16.0422 -16.3269 LDB: ============= START OF LOAD BALANCING ============== 71259.7 LDB: ============== END OF LOAD BALANCING =============== 71259.7 LDB: =============== DONE WITH MIGRATION ================ 71259.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71260.1 LDB: Largest compute 754 load 0.038809 is 13.1% of average load 0.296651 LDB: Average compute 0.010172 is 3.4% of average load 0.296651 LDB: TIME 71260.1 LOAD: AVG 0.296651 MAX 0.31812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71260.1 LOAD: AVG 0.296651 MAX 0.31812 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71260.1 LOAD: AVG 0.296651 MAX 0.312767 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71260.1 LDB: =============== DONE WITH MIGRATION ================ 71260.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49373500 -106.776 191.939 -86.7001 191.939 161.939 -41.2468 -86.7001 -41.2468 -20.8209 GPRESSURE: 49373500 4.27357 350.46 -192.962 89.5135 70.2104 44.4601 -61.8213 -84.6112 4.07992 PRESSAVG: 49373500 3.34238 8.35272 44.1092 8.35272 -43.6632 -25.6945 44.1092 -25.6945 4.85423 GPRESSAVG: 49373500 4.22372 9.19601 41.5113 8.87419 -45.1446 -25.7008 45.9428 -25.128 5.79727 TIMING: 49373500 CPU: 71260.9, 0.00837356/step Wall: 71260.9, 0.00837356/step, 1.45723 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49373500 1919.7886 10300.8648 6861.6283 72.0727 -67786.4603 -460.8247 0.0000 0.0000 22166.6782 -26926.2523 313.2485 -49092.9305 -26748.8090 312.6394 11.4476 26.1880 311701.4835 -11.8222 -11.7079 PRESSURE: 49374000 339.123 -57.1297 -204.339 -57.1297 173.376 62.3115 -204.339 62.3115 108.624 GPRESSURE: 49374000 226.623 -137.323 -209.452 276.459 130.233 57.7699 -148.922 154.931 267.283 PRESSAVG: 49374000 37.6563 50.2156 6.23776 50.2156 -37.7698 -39.0727 6.23776 -39.0727 3.99393 GPRESSAVG: 49374000 39.8042 51.6393 5.31102 50.763 -37.6203 -38.3823 4.27166 -38.7717 4.27304 TIMING: 49374000 CPU: 71265, 0.00834788/step Wall: 71265, 0.00834788/step, 1.4516 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49374000 1804.2862 10550.8891 6812.9389 75.4339 -67661.7991 -675.7791 0.0000 0.0000 22011.8084 -27082.2217 311.0600 -49094.0302 -26912.4552 310.9219 207.0412 208.0462 311280.6588 1.2935 2.1523 PRESSURE: 49374500 729.572 -239.22 169.201 -239.22 114.821 -161.973 169.201 -161.973 36.0158 GPRESSURE: 49374500 645.111 -118.06 205.908 -373.579 184.328 -241.444 324.834 -113.96 91.2065 PRESSAVG: 49374500 -36.2568 -3.47307 -17.4087 -3.47307 -61.2442 20.604 -17.4087 20.604 -2.87839 GPRESSAVG: 49374500 -36.4731 -4.16458 -16.7547 -4.65745 -62.9466 21.0435 -17.2704 21.6926 -3.88595 TIMING: 49374500 CPU: 71269.2, 0.00831098/step Wall: 71269.2, 0.00831098/step, 1.44403 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49374500 1847.4307 10227.4266 6845.7612 84.8274 -67652.3603 -508.7819 0.0000 0.0000 21891.0865 -27264.6099 309.3540 -49155.6963 -27086.7398 310.3515 293.4697 306.8818 311747.2844 -33.4598 -34.4352 LDB: ============= START OF LOAD BALANCING ============== 71273.1 LDB: ============== END OF LOAD BALANCING =============== 71273.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71273.1 LDB: ============= START OF LOAD BALANCING ============== 71273.4 LDB: Largest compute 94 load 0.038268 is 12.9% of average load 0.297209 LDB: Average compute 0.010200 is 3.4% of average load 0.297209 LDB: TIME 71273.4 LOAD: AVG 0.297209 MAX 0.320463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71273.4 LOAD: AVG 0.297209 MAX 0.320463 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71273.4 LOAD: AVG 0.297209 MAX 0.313393 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71273.4 LDB: =============== DONE WITH MIGRATION ================ 71273.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49375000 WRITING COORDINATES TO RESTART FILE AT STEP 49375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49375000 -106.156 -394.395 -269.123 -394.395 278.914 6.49367 -269.123 6.49367 498.161 GPRESSURE: 49375000 -109.469 -349.71 -233.439 -467.949 333.464 -110.298 7.53934 66.0577 469.849 PRESSAVG: 49375000 -44.2001 -19.0795 -28.0006 -19.0795 58.9543 14.22 -28.0006 14.22 19.8266 GPRESSAVG: 49375000 -44.0208 -18.0218 -26.0901 -19.823 59.2022 15.3609 -29.5652 13.3307 18.9072 TIMING: 49375000 CPU: 71273.4, 0.00843465/step Wall: 71273.4, 0.00843465/step, 1.46435 hours remaining, 3852.460938 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: 49375000 1820.9461 10368.9320 6858.4762 80.5323 -67566.3565 -650.1037 0.0000 0.0000 22239.7910 -26847.7826 314.2817 -49087.5736 -26680.0866 310.5802 223.6394 231.2813 309682.2735 11.5269 11.3629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49375000 PRESSURE: 49375500 -220.19 -10.5317 -46.6498 -10.5317 -594.794 -145.039 -46.6498 -145.039 -3.31321 GPRESSURE: 49375500 -289.481 -21.2778 143.331 17.0553 -478.695 -107.455 -173.954 -67.1043 -40.394 PRESSAVG: 49375500 -48.0024 -48.3 -13.4303 -48.3 48.3974 -14.1244 -13.4303 -14.1244 18.7987 GPRESSAVG: 49375500 -48.0352 -48.9651 -16.3814 -48.5897 46.6962 -13.3899 -11.6337 -14.1198 18.2314 TIMING: 49375500 CPU: 71277.6, 0.00841072/step Wall: 71277.6, 0.00841072/step, 1.45903 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49375500 1916.1654 10261.9441 6818.1246 83.6171 -67586.7830 -573.5251 0.0000 0.0000 22038.6318 -27041.8251 311.4390 -49080.4569 -26874.2608 312.3116 -272.7655 -269.5233 311859.1359 6.3979 5.6308 PRESSURE: 49376000 -35.5957 -285.481 233.312 -285.481 -481.794 127.934 233.312 127.934 99.775 GPRESSURE: 49376000 -117.958 -204.924 153.811 -189.096 -345.035 88.1591 272.797 -35.0968 121.889 PRESSAVG: 49376000 22.1639 14.5513 38.3147 14.5513 13.0257 48.5127 38.3147 48.5127 11.647 GPRESSAVG: 49376000 23.132 14.9111 39.0394 14.0096 11.3654 47.2572 37.7309 48.6244 10.7461 TIMING: 49376000 CPU: 71281.8, 0.0083626/step Wall: 71281.8, 0.0083626/step, 1.44952 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49376000 1925.1706 10360.2471 6794.7429 81.1594 -67632.4755 -620.4474 0.0000 0.0000 22086.2928 -27005.3101 312.1126 -49091.6029 -26827.3240 310.9991 -139.2049 -113.7012 311825.1446 15.6122 15.0812 LDB: ============= START OF LOAD BALANCING ============== 71286.5 LDB: ============== END OF LOAD BALANCING =============== 71286.5 LDB: =============== DONE WITH MIGRATION ================ 71286.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71286.8 LDB: Largest compute 1910 load 0.037646 is 12.7% of average load 0.296841 LDB: Average compute 0.010213 is 3.4% of average load 0.296841 LDB: TIME 71286.8 LOAD: AVG 0.296841 MAX 0.318157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71286.8 LOAD: AVG 0.296841 MAX 0.318157 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71286.8 LOAD: AVG 0.296841 MAX 0.312311 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71286.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71286.9 PRESSURE: 49376500 301.141 23.4893 -105.762 23.4893 578.498 -217.05 -105.762 -217.05 51.7697 GPRESSURE: 49376500 345.262 -29.8133 43.4931 -110.649 472.367 -285.808 -333.559 -293.08 134.067 PRESSAVG: 49376500 -8.72373 1.54577 -108.451 1.54577 -50.7431 -2.35889 -108.451 -2.35889 -18.2721 GPRESSAVG: 49376500 -8.21371 0.513494 -109.975 1.41504 -52.8198 -1.87273 -107.503 -2.05508 -18.8043 TIMING: 49376500 CPU: 71286, 0.00833671/step Wall: 71286, 0.00833671/step, 1.44387 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49376500 1875.7254 10353.7938 6887.2976 75.3979 -67625.9073 -571.4480 0.0000 0.0000 21884.6757 -27120.4649 309.2634 -49005.1405 -26957.1866 311.0102 310.4695 317.2319 312120.7333 -25.9130 -26.6126 PRESSURE: 49377000 35.4443 -305.113 210.117 -305.113 355.764 123.776 210.117 123.776 -218.944 GPRESSURE: 49377000 157.656 -307.804 58.7513 -344.089 274.58 3.81178 228.712 104.009 -200.931 PRESSAVG: 49377000 19.5667 3.22331 2.55503 3.22331 -11.9685 -69.3183 2.55503 -69.3183 -4.9867 GPRESSAVG: 49377000 19.0386 3.15989 2.86268 3.49606 -12.9065 -70.6719 0.624676 -68.1222 -3.36683 TIMING: 49377000 CPU: 71290.1, 0.00834292/step Wall: 71290.1, 0.00834292/step, 1.44379 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49377000 1860.5156 10533.9979 6825.5523 77.8549 -67710.7691 -618.5318 0.0000 0.0000 22059.6820 -26971.6983 311.7365 -49031.3803 -26796.5223 311.1371 57.4215 77.1015 311561.4115 0.8705 0.9217 PRESSURE: 49377500 738.571 145.191 -62.0108 145.191 560.163 109.692 -62.0108 109.692 559.652 GPRESSURE: 49377500 667.056 -86.8855 -27.4038 93.6834 660.754 105.513 -63.7837 161.51 550.094 PRESSAVG: 49377500 31.4273 0.639725 -54.059 0.639725 2.6652 12.1204 -54.059 12.1204 19.3371 GPRESSAVG: 49377500 31.9151 0.758861 -54.0924 0.758997 2.74023 12.8342 -54.9064 13.2536 19.6689 TIMING: 49377500 CPU: 71294.3, 0.00837294/step Wall: 71294.3, 0.00837294/step, 1.44782 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49377500 1865.5103 10337.2437 6822.3488 82.5172 -67716.8203 -409.9469 0.0000 0.0000 21894.4384 -27124.7087 309.4014 -49019.1471 -26950.3480 311.1126 619.4623 625.9682 311593.3585 17.8099 18.1081 LDB: ============= START OF LOAD BALANCING ============== 71299.9 LDB: ============== END OF LOAD BALANCING =============== 71299.9 LDB: =============== DONE WITH MIGRATION ================ 71299.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71300.2 LDB: Largest compute 3190 load 0.040333 is 13.6% of average load 0.297631 LDB: Average compute 0.010226 is 3.4% of average load 0.297631 LDB: TIME 71300.2 LOAD: AVG 0.297631 MAX 0.326194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71300.2 LOAD: AVG 0.297631 MAX 0.326194 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71300.2 LOAD: AVG 0.297631 MAX 0.313767 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71300.2 LDB: =============== DONE WITH MIGRATION ================ 71300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49378000 126.368 246.449 173.426 246.449 -256.529 -149.012 173.426 -149.012 598.554 GPRESSURE: 49378000 102.325 159.082 17.7252 128.888 -122.109 -165.816 203.065 -300.498 550.148 PRESSAVG: 49378000 -36.6895 -39.372 -105.507 -39.372 3.7066 -20.6449 -105.507 -20.6449 -24.5568 GPRESSAVG: 49378000 -36.3126 -38.3683 -106.797 -41.2816 3.42799 -18.6494 -104.869 -21.5739 -23.721 TIMING: 49378000 CPU: 71298.5, 0.00841042/step Wall: 71298.5, 0.00841042/step, 1.45313 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49378000 1902.8200 10224.3282 6840.3940 83.4850 -67690.1336 -710.9224 0.0000 0.0000 21948.8452 -27401.1836 310.1702 -49350.0288 -27236.7130 309.4691 156.1310 176.7881 310478.7730 -19.1799 -18.8685 PRESSURE: 49378500 -265.223 -321.787 -257.706 -321.787 32.185 213.521 -257.706 213.521 -491.332 GPRESSURE: 49378500 -210.983 -217.37 -64.1181 -125.797 69.5529 207.728 -30.0771 370.273 -556.839 PRESSAVG: 49378500 -10.3503 -20.9981 -52.3726 -20.9981 0.981236 48.251 -52.3726 48.251 24.9217 GPRESSAVG: 49378500 -10.1127 -22.1351 -52.3141 -19.8146 2.80363 47.3655 -53.0512 48.1651 24.3225 TIMING: 49378500 CPU: 71302.7, 0.00836614/step Wall: 71302.7, 0.00836614/step, 1.44432 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49378500 1879.0499 10224.8625 6812.3109 85.1003 -67667.3523 -570.8612 0.0000 0.0000 21706.6260 -27530.2638 306.7473 -49236.8898 -27358.8737 308.2453 -241.4564 -232.7562 311919.0254 5.1842 5.6711 PRESSURE: 49379000 164.975 302.721 -209.48 302.721 626.582 9.57991 -209.48 9.57991 913.568 GPRESSURE: 49379000 330.188 438.203 -191.364 491.684 612.117 -95.9861 -208.265 180.435 781.307 PRESSAVG: 49379000 30.9505 -5.58048 -18.8965 -5.58048 -33.4522 0.263669 -18.8965 0.263669 20.6546 GPRESSAVG: 49379000 32.6287 -6.90443 -19.1341 -6.22748 -34.622 1.47976 -18.4203 1.36401 18.7679 TIMING: 49379000 CPU: 71306.9, 0.00836558/step Wall: 71306.9, 0.00836558/step, 1.44306 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49379000 1872.7043 10361.0877 6894.4567 87.9324 -67522.6468 -506.2673 0.0000 0.0000 21569.7411 -27242.9919 304.8129 -48812.7330 -27087.6375 308.6502 568.3750 574.5373 310752.5012 6.0510 5.5915 PRESSURE: 49379500 -534.396 -163.831 -263.446 -163.831 -71.71 -24.6683 -263.446 -24.6683 279.217 GPRESSURE: 49379500 -501.726 -197.337 -277.392 -180.695 -145.461 -9.26018 -358.455 -361.511 334.88 PRESSAVG: 49379500 -38.4496 -50.7063 10.9556 -50.7063 44.3037 79.3767 10.9556 79.3767 -3.99901 GPRESSAVG: 49379500 -39.5198 -50.2835 10.8174 -52.4141 45.1872 77.5027 10.5361 75.9566 -2.34457 TIMING: 49379500 CPU: 71311, 0.00833569/step Wall: 71311, 0.00833569/step, 1.43675 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49379500 1826.0799 10348.0164 6841.3150 87.7203 -67403.9797 -887.5885 0.0000 0.0000 22116.3408 -27072.0958 312.5372 -49188.4366 -26895.7542 309.1208 -108.9630 -104.1022 311766.8600 0.6184 1.1076 LDB: ============= START OF LOAD BALANCING ============== 71313.3 LDB: ============== END OF LOAD BALANCING =============== 71313.3 LDB: =============== DONE WITH MIGRATION ================ 71313.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71313.6 LDB: Largest compute 137 load 0.040628 is 13.7% of average load 0.297482 LDB: Average compute 0.010226 is 3.4% of average load 0.297482 LDB: TIME 71313.6 LOAD: AVG 0.297482 MAX 0.319044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71313.6 LOAD: AVG 0.297482 MAX 0.319044 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71313.6 LOAD: AVG 0.297482 MAX 0.313782 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71313.6 LDB: =============== DONE WITH MIGRATION ================ 71313.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49380000 WRITING COORDINATES TO RESTART FILE AT STEP 49380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49380000 -652.712 141.966 11.4425 141.966 20.7314 -263.407 11.4425 -263.407 11.402 GPRESSURE: 49380000 -506.013 -161.364 -108.921 169.783 -3.04357 -366.306 96.3564 -143.542 -48.8112 PRESSAVG: 49380000 -12.1463 -25.9932 24.7074 -25.9932 18.2123 -50.5536 24.7074 -50.5536 10.5223 GPRESSAVG: 49380000 -11.664 -26.4463 25.3637 -24.6781 19.4326 -51.9845 25.5172 -49.6028 10.836 TIMING: 49380000 CPU: 71315.2, 0.00837701/step Wall: 71315.2, 0.00837701/step, 1.44271 hours remaining, 3852.460938 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: 49380000 1838.6835 10372.9884 6898.9616 78.1134 -67471.0827 -860.9272 0.0000 0.0000 21894.1292 -27249.1338 309.3970 -49143.2630 -27087.0432 310.7556 -206.8594 -185.9559 310864.1345 5.5294 6.2016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49380000 PRESSURE: 49380500 17.1223 -102.801 -4.95958 -102.801 -194.252 -589.836 -4.95958 -589.836 45.2784 GPRESSURE: 49380500 -149.184 -105.974 -53.869 115.933 -41.6037 -388.724 -124.671 -567.375 98.6691 PRESSAVG: 49380500 2.148 22.7078 15.388 22.7078 -26.3344 -25.629 15.388 -25.629 -4.20501 GPRESSAVG: 49380500 0.945031 25.1944 17.7776 21.9008 -25.3664 -24.9409 15.8462 -25.7135 -5.607 TIMING: 49380500 CPU: 71319.5, 0.00847817/step Wall: 71319.5, 0.00847817/step, 1.45895 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49380500 1890.9039 10525.5140 6832.4759 73.6237 -67561.7059 -731.4313 0.0000 0.0000 21703.3419 -27267.2779 306.7009 -48970.6197 -27093.9843 309.9809 -43.9505 -30.7061 311262.2112 -9.4638 -10.0095 PRESSURE: 49381000 479.406 289.733 -214.778 289.733 101.247 -189.775 -214.778 -189.775 128.118 GPRESSURE: 49381000 537.302 412.911 -231.751 252.919 128.33 -222.53 -40.2819 143.758 21.5369 PRESSAVG: 49381000 -98.1925 2.45487 -21.2992 2.45487 33.6248 -9.54228 -21.2992 -9.54228 13.9927 GPRESSAVG: 49381000 -98.8861 1.65322 -22.427 2.97234 32.3794 -8.03819 -18.5537 -6.76849 14.2879 TIMING: 49381000 CPU: 71323.7, 0.0084025/step Wall: 71323.7, 0.0084025/step, 1.44476 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49381000 1857.7139 10243.9841 6864.2285 86.8777 -67732.3878 -460.5268 0.0000 0.0000 22093.9757 -27046.1348 312.2211 -49140.1104 -26871.2489 310.0249 236.2570 229.0563 311589.9760 -16.8584 -17.4063 LDB: ============= START OF LOAD BALANCING ============== 71326.7 LDB: ============== END OF LOAD BALANCING =============== 71326.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71326.7 LDB: ============= START OF LOAD BALANCING ============== 71327.1 LDB: Largest compute 952 load 0.039249 is 13.2% of average load 0.296559 LDB: Average compute 0.010181 is 3.4% of average load 0.296559 LDB: TIME 71327.1 LOAD: AVG 0.296559 MAX 0.320663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71327.1 LOAD: AVG 0.296559 MAX 0.320663 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71327.1 LOAD: AVG 0.296559 MAX 0.312752 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71327.1 LDB: =============== DONE WITH MIGRATION ================ 71327.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49381500 -571.047 130.115 -178.608 130.115 4.77896 -33.7692 -178.608 -33.7692 -447.454 GPRESSURE: 49381500 -332.552 228.835 -109.734 -94.3519 -17.2403 31.7703 -269.635 -73.6127 -544.536 PRESSAVG: 49381500 -15.8746 50.7591 -39.8997 50.7591 21.0849 -62.8279 -39.8997 -62.8279 12.6868 GPRESSAVG: 49381500 -13.9422 52.0806 -39.0973 51.8273 20.0168 -64.4529 -41.3071 -64.4791 12.8174 TIMING: 49381500 CPU: 71327.9, 0.00836254/step Wall: 71327.9, 0.00836254/step, 1.43673 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49381500 1919.8825 10458.3090 6881.5697 93.5657 -67682.4232 -746.0783 0.0000 0.0000 22020.6240 -27054.5505 311.1846 -49075.1745 -26881.9488 310.8228 -337.9075 -298.1093 311007.8649 5.9657 6.2973 PRESSURE: 49382000 -190.605 -186.12 -158.721 -186.12 -248.76 320.609 -158.721 320.609 463.44 GPRESSURE: 49382000 -103.248 -371.441 -172.02 -25.8048 -171.759 253.046 -263.982 222.556 379.591 PRESSAVG: 49382000 -46.4634 -40.4362 -24.5507 -40.4362 -22.2092 9.1648 -24.5507 9.1648 30.1729 GPRESSAVG: 49382000 -46.9764 -42.8437 -25.0279 -39.9342 -22.7166 10.3592 -24.6971 9.58823 30.343 TIMING: 49382000 CPU: 71332, 0.00835436/step Wall: 71332, 0.00835436/step, 1.43417 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49382000 1916.3609 10344.0246 6853.4689 79.8417 -67759.3557 -576.8266 0.0000 0.0000 21892.0134 -27250.4727 309.3671 -49142.4861 -27077.7730 310.9834 8.0249 34.8612 311093.1614 -12.8332 -13.1167 PRESSURE: 49382500 201.341 -25.2063 50.9954 -25.2063 153.744 238.847 50.9954 238.847 262.364 GPRESSURE: 49382500 100.45 -97.516 9.16158 56.0952 99.5927 265.141 114.68 255.859 375.341 PRESSAVG: 49382500 19.8765 -2.70535 -9.00849 -2.70535 -29.2575 26.5615 -9.00849 26.5615 19.9334 GPRESSAVG: 49382500 17.5881 -1.42627 -9.56087 -4.89218 -29.209 26.3642 -11.6206 27.5611 21.8363 TIMING: 49382500 CPU: 71336.2, 0.00834206/step Wall: 71336.2, 0.00834206/step, 1.4309 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49382500 1816.1131 10463.9415 6858.2594 81.2613 -67830.8381 -505.4750 0.0000 0.0000 22057.3341 -27059.4036 311.7033 -49116.7378 -26883.0952 310.5764 205.8165 191.7943 312042.2399 3.5175 3.4051 LDB: ============= START OF LOAD BALANCING ============== 71340.1 LDB: ============== END OF LOAD BALANCING =============== 71340.1 LDB: =============== DONE WITH MIGRATION ================ 71340.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71340.4 LDB: Largest compute 143 load 0.041986 is 14.1% of average load 0.296743 LDB: Average compute 0.010190 is 3.4% of average load 0.296743 LDB: TIME 71340.4 LOAD: AVG 0.296743 MAX 0.320664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71340.4 LOAD: AVG 0.296743 MAX 0.320664 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71340.4 LOAD: AVG 0.296743 MAX 0.312487 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71340.5 LDB: =============== DONE WITH MIGRATION ================ 71340.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49383000 -204.592 -222.753 142.254 -222.753 156.432 -34.2335 142.254 -34.2335 471.602 GPRESSURE: 49383000 -47.5783 -132.699 -55.7963 -165.502 143.017 40.2621 134.2 47.3027 385.754 PRESSAVG: 49383000 -67.4448 60.989 -64.8123 60.989 -29.255 6.67404 -64.8123 6.67404 -6.95313 GPRESSAVG: 49383000 -68.3372 58.8457 -64.2024 63.7201 -27.6273 9.1049 -63.9771 7.76119 -7.70709 TIMING: 49383000 CPU: 71340.4, 0.00835588/step Wall: 71340.4, 0.00835588/step, 1.4321 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49383000 1843.9263 10482.2372 6824.2003 72.5505 -67916.4330 -550.6996 0.0000 0.0000 21951.1859 -27293.0324 310.2033 -49244.2183 -27121.1480 310.5412 141.1472 160.3973 311620.8791 -34.5510 -34.5572 PRESSURE: 49383500 -216.672 196.27 -357.723 196.27 -544.902 22.0496 -357.723 22.0496 -454.565 GPRESSURE: 49383500 -99.5176 67.8519 -299.421 74.252 -463.54 -171.514 -175.821 99.112 -534.875 PRESSAVG: 49383500 30.034 6.32397 -28.6196 6.32397 -55.5825 17.4279 -28.6196 17.4279 -18.7978 GPRESSAVG: 49383500 29.324 6.18584 -27.0093 6.68027 -54.6124 17.8358 -30.9355 17.5458 -17.3313 TIMING: 49383500 CPU: 71344.6, 0.00837274/step Wall: 71344.6, 0.00837274/step, 1.43383 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49383500 1888.7218 10383.5454 6873.8181 75.5968 -67595.9386 -747.2576 0.0000 0.0000 22015.4275 -27106.0865 311.1111 -49121.5140 -26922.5869 310.6338 -405.3797 -365.9775 314167.0690 -14.7821 -14.2066 PRESSURE: 49384000 -517.138 -13.6219 296.009 -13.6219 26.8918 292.915 296.009 292.915 132.599 GPRESSURE: 49384000 -409.57 50.6609 206.249 -181.979 85.7224 353.751 493.431 40.4047 31.4325 PRESSAVG: 49384000 -4.54092 33.7666 -43.1666 33.7666 42.599 -5.59254 -43.1666 -5.59254 -20.0186 GPRESSAVG: 49384000 -3.17495 34.3145 -42.5041 33.2885 43.2376 -6.55635 -43.8267 -6.21929 -21.0671 TIMING: 49384000 CPU: 71348.7, 0.00830899/step Wall: 71348.7, 0.00830899/step, 1.42176 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49384000 1857.0213 10338.1612 6856.2930 85.2076 -67588.8676 -650.4759 0.0000 0.0000 21801.5504 -27301.1101 308.0887 -49102.6604 -27133.9965 310.3820 -119.2157 -97.4715 313240.7920 6.0131 6.3319 LDB: ============= START OF LOAD BALANCING ============== 71353.5 LDB: ============== END OF LOAD BALANCING =============== 71353.5 LDB: =============== DONE WITH MIGRATION ================ 71353.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71353.8 LDB: Largest compute 952 load 0.037665 is 12.7% of average load 0.295750 LDB: Average compute 0.010143 is 3.4% of average load 0.295750 LDB: TIME 71353.8 LOAD: AVG 0.29575 MAX 0.321598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71353.8 LOAD: AVG 0.29575 MAX 0.321598 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71353.8 LOAD: AVG 0.29575 MAX 0.311905 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71353.8 LDB: =============== DONE WITH MIGRATION ================ 71353.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49384500 -348.739 13.4034 -61.9775 13.4034 -296.131 -182.638 -61.9775 -182.638 -67.1484 GPRESSURE: 49384500 -301.905 81.0216 63.7734 63.9398 -166.696 -50.0188 29.2787 -227.864 -219.073 PRESSAVG: 49384500 4.65038 12.0459 -20.3453 12.0459 -9.46315 40.5963 -20.3453 40.5963 27.9082 GPRESSAVG: 49384500 4.50591 10.5249 -21.0578 11.9866 -8.36956 40.29 -20.8261 38.5883 27.4922 TIMING: 49384500 CPU: 71352.9, 0.0083897/step Wall: 71352.9, 0.0083897/step, 1.43441 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49384500 1854.5513 10321.7942 6820.1405 85.1598 -67712.8488 -694.6187 0.0000 0.0000 21835.0191 -27490.8026 308.5617 -49325.8218 -27325.2489 308.7647 -237.3395 -229.2248 313333.9722 7.6985 7.8762 WRITING COORDINATES TO DCD FILE AT STEP 49385000 WRITING COORDINATES TO RESTART FILE AT STEP 49385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49385000 156.097 -113 -490.644 -113 -186.541 -133.926 -490.644 -133.926 237.082 GPRESSURE: 49385000 135.064 -236.371 -457.896 -177.487 -120.568 58.8386 -532.676 -32.9257 244.02 PRESSAVG: 49385000 -22.3675 47.4465 29.6267 47.4465 -28.8525 23.9189 29.6267 23.9189 8.47732 GPRESSAVG: 49385000 -22.5742 49.5507 29.2778 45.4415 -30.3789 24.2331 28.4795 25.9304 9.40457 TIMING: 49385000 CPU: 71357.1, 0.00840816/step Wall: 71357.1, 0.00840816/step, 1.43639 hours remaining, 3852.460938 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: 49385000 1840.5583 10477.2218 6860.1830 89.7754 -67900.1850 -514.5608 0.0000 0.0000 21937.7508 -27209.2565 310.0134 -49147.0073 -27032.7277 310.2644 68.8793 86.1721 311651.4866 -14.2476 -14.5162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49385000 PRESSURE: 49385500 711.044 260.918 50.2687 260.918 707.491 1.86565 50.2687 1.86565 184.443 GPRESSURE: 49385500 809.586 314.429 -332.791 335.433 540.096 97.625 87.2442 -184.522 260.056 PRESSAVG: 49385500 -67.5942 64.9732 13.6172 64.9732 60.5065 3.3095 13.6172 3.3095 1.00552 GPRESSAVG: 49385500 -66.0786 64.4078 14.914 66.1698 59.2347 1.84502 14.8378 2.11232 1.68362 TIMING: 49385500 CPU: 71361.3, 0.00838507/step Wall: 71361.3, 0.00838507/step, 1.43129 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49385500 1941.6129 10283.9943 6849.3197 73.1393 -67857.8239 -568.0003 0.0000 0.0000 22102.1345 -27175.6235 312.3364 -49277.7580 -27009.8203 309.6491 534.3258 536.5790 310339.9681 -2.0274 -1.7201 LDB: ============= START OF LOAD BALANCING ============== 71366.9 LDB: ============== END OF LOAD BALANCING =============== 71366.9 LDB: =============== DONE WITH MIGRATION ================ 71366.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71367.2 LDB: Largest compute 143 load 0.038259 is 12.9% of average load 0.295912 LDB: Average compute 0.010168 is 3.4% of average load 0.295912 LDB: TIME 71367.2 LOAD: AVG 0.295912 MAX 0.321082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71367.2 LOAD: AVG 0.295912 MAX 0.321082 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71367.2 LOAD: AVG 0.295912 MAX 0.310848 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71367.2 LDB: =============== DONE WITH MIGRATION ================ 71367.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49386000 -138.278 -171.685 -23.7085 -171.685 -527.522 -124.212 -23.7085 -124.212 335.838 GPRESSURE: 49386000 -54.2628 -467.377 -74.9565 -91.4426 -412.847 44.6093 -35.114 -23.8461 229.977 PRESSAVG: 49386000 -46.7901 61.0948 -1.79222 61.0948 7.26117 41.3761 -1.79222 41.3761 31.8582 GPRESSAVG: 49386000 -47.813 61.0364 -0.957083 60.2403 7.95179 42.8474 -1.76424 43.4342 30.333 TIMING: 49386000 CPU: 71365.5, 0.0083973/step Wall: 71365.5, 0.0083973/step, 1.43221 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49386000 1901.6327 10430.3509 6830.4280 83.6180 -67549.0118 -464.1069 0.0000 0.0000 21865.0448 -26902.0442 308.9860 -48767.0890 -26724.7194 310.8105 -109.9871 -79.0444 313296.7438 -2.5569 -3.1761 PRESSURE: 49386500 -250.777 -168.67 347.122 -168.67 106.814 221.456 347.122 221.456 -576.14 GPRESSURE: 49386500 -287.353 -167.523 270.499 229.2 145.487 238.862 328.613 189.088 -509.377 PRESSAVG: 49386500 -16.4053 75.6912 29.7926 75.6912 23.8109 -0.92689 29.7926 -0.92689 18.8444 GPRESSAVG: 49386500 -16.8637 75.1632 29.3616 76.6415 20.9665 -0.854199 31.7867 -3.58225 20.2565 TIMING: 49386500 CPU: 71369.7, 0.00835272/step Wall: 71369.7, 0.00835271/step, 1.42344 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49386500 1837.8047 10325.3894 6885.1246 91.5189 -67550.6996 -680.9783 0.0000 0.0000 22019.8461 -27071.9942 311.1736 -49091.8403 -26908.4736 310.1891 -240.0339 -217.0810 311707.6561 8.7500 8.1198 PRESSURE: 49387000 -677.855 235.142 -46.3895 235.142 -161.568 118.423 -46.3895 118.423 -606.164 GPRESSURE: 49387000 -491.606 191.787 -12.9092 212.629 -93.7029 -27.968 -40.0929 216.74 -774.405 PRESSAVG: 49387000 -19.2985 47.1834 -10.5855 47.1834 65.4634 -10.7011 -10.5855 -10.7011 21.3645 GPRESSAVG: 49387000 -17.914 48.1894 -9.59379 45.0476 66.2746 -13.0641 -11.1288 -9.29239 21.752 TIMING: 49387000 CPU: 71373.9, 0.00836911/step Wall: 71373.9, 0.00836911/step, 1.42507 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49387000 1938.5241 10340.3447 6843.4794 86.1277 -67678.1026 -637.7107 0.0000 0.0000 22112.5054 -26994.8319 312.4830 -49107.3374 -26816.4532 310.6865 -481.8623 -453.2377 312972.0013 22.5098 23.3709 PRESSURE: 49387500 365.902 -20.1162 -325.259 -20.1162 332.623 218.203 -325.259 218.203 104.142 GPRESSURE: 49387500 356.314 -9.60769 -105.127 40.023 423.196 58.5696 -325.385 141.525 173.084 PRESSAVG: 49387500 -12.1264 56.1108 -57.1151 56.1108 42.5813 -15.209 -57.1151 -15.209 12.1505 GPRESSAVG: 49387500 -10.0429 55.5965 -58.4765 56.5575 41.3055 -14.2987 -57.8451 -15.8228 13.2488 TIMING: 49387500 CPU: 71378.1, 0.00837942/step Wall: 71378.1, 0.00837942/step, 1.42566 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49387500 1859.0385 10331.6740 6838.0890 86.7232 -67730.1342 -554.2485 0.0000 0.0000 21885.1154 -27283.7426 309.2696 -49168.8580 -27114.7564 309.2787 267.5560 317.5314 311923.7446 14.2018 14.8371 LDB: ============= START OF LOAD BALANCING ============== 71380.3 LDB: ============== END OF LOAD BALANCING =============== 71380.3 LDB: =============== DONE WITH MIGRATION ================ 71380.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71380.6 LDB: Largest compute 754 load 0.037875 is 12.8% of average load 0.296649 LDB: Average compute 0.010176 is 3.4% of average load 0.296649 LDB: TIME 71380.6 LOAD: AVG 0.296649 MAX 0.320798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71380.6 LOAD: AVG 0.296649 MAX 0.320798 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71380.6 LOAD: AVG 0.296649 MAX 0.312807 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71380.6 LDB: =============== DONE WITH MIGRATION ================ 71380.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49388000 376.248 -156.41 -409.786 -156.41 228.483 -80.0146 -409.786 -80.0146 385.071 GPRESSURE: 49388000 364.214 58.7097 -339.128 -358.866 295.882 -134.543 -361.921 -174.271 312.155 PRESSAVG: 49388000 11.3079 20.5823 -89.1689 20.5823 16.4448 2.15258 -89.1689 2.15258 -13.6648 GPRESSAVG: 49388000 11.6452 19.6359 -88.1575 20.9864 16.2375 1.54803 -89.6293 2.09818 -12.9152 TIMING: 49388000 CPU: 71382.3, 0.00836854/step Wall: 71382.3, 0.00836854/step, 1.42265 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49388000 1868.8473 10427.8004 6900.9279 75.3502 -67684.8343 -499.9582 0.0000 0.0000 21804.0699 -27107.7968 308.1243 -48911.8667 -26939.0423 309.9380 329.9337 324.0836 312261.3983 4.6960 4.9892 PRESSURE: 49388500 809.028 113.714 162.768 113.714 130.212 428.25 162.768 428.25 597.471 GPRESSURE: 49388500 780.372 171.224 172.091 53.8955 164.103 365.035 207.997 339.443 647.272 PRESSAVG: 49388500 62.9071 66.5069 -1.55609 66.5069 -45.4174 35.8622 -1.55609 35.8622 -12.1953 GPRESSAVG: 49388500 62.4239 66.8007 -1.8001 67.0474 -44.1591 34.8045 -1.74673 34.3394 -11.8967 TIMING: 49388500 CPU: 71386.4, 0.00835158/step Wall: 71386.4, 0.00835158/step, 1.41861 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49388500 1854.2295 10391.0658 6880.5418 94.0090 -67651.7584 -517.5722 0.0000 0.0000 22008.9308 -26940.5537 311.0193 -48949.4845 -26767.2104 311.2857 512.2371 530.5824 310456.9013 1.7648 2.1227 PRESSURE: 49389000 426.331 182.96 -58.708 182.96 -28.308 -406.743 -58.708 -406.743 -202.952 GPRESSURE: 49389000 508.223 175.005 -75.7591 -14.7963 -141.175 -333.975 -51.0098 -398.882 -120.291 PRESSAVG: 49389000 126.868 84.0124 -23.2861 84.0124 -98.5969 31.9453 -23.2861 31.9453 -4.31763 GPRESSAVG: 49389000 124.77 82.9805 -23.1652 84.2455 -98.7614 33.5248 -23.4221 33.6909 -3.51979 TIMING: 49389000 CPU: 71390.6, 0.00840317/step Wall: 71390.6, 0.00840317/step, 1.4262 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49389000 1837.6635 10433.0583 6950.1829 76.8254 -67636.4872 -546.7828 0.0000 0.0000 21877.1365 -27008.4034 309.1569 -48885.5399 -26833.1518 310.9380 65.0236 82.2523 311074.3589 7.9844 7.4961 LDB: ============= START OF LOAD BALANCING ============== 71393.7 LDB: ============== END OF LOAD BALANCING =============== 71393.7 LDB: =============== DONE WITH MIGRATION ================ 71393.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71394 LDB: Largest compute 952 load 0.038327 is 12.9% of average load 0.297481 LDB: Average compute 0.010236 is 3.4% of average load 0.297481 LDB: TIME 71394 LOAD: AVG 0.297481 MAX 0.319975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71394 LOAD: AVG 0.297481 MAX 0.319975 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71394 LOAD: AVG 0.297481 MAX 0.313467 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71394 LDB: =============== DONE WITH MIGRATION ================ 71394 Info: useSync: 1 useProxySync: 0 PRESSURE: 49389500 507.01 46.8897 -392.161 46.8897 18.0217 261.56 -392.161 261.56 -79.1283 GPRESSURE: 49389500 541.418 207.39 -362.2 -115.995 84.1353 356.752 -407.977 48.0558 -53.5999 PRESSAVG: 49389500 54.8438 43.4797 -32.8459 43.4797 -74.7894 34.5426 -32.8459 34.5426 3.55238 GPRESSAVG: 49389500 54.9108 44.3908 -32.6477 42.3153 -77.1284 34.9113 -30.9772 35.2375 3.58118 TIMING: 49389500 CPU: 71394.8, 0.00838248/step Wall: 71394.8, 0.00838247/step, 1.42153 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49389500 1814.3723 10499.3110 6919.9619 76.8520 -67952.1453 -487.2470 0.0000 0.0000 22115.5814 -27013.3138 312.5264 -49128.8952 -26841.8891 310.0288 148.6343 190.6510 310276.8428 -5.4644 -6.2121 WRITING COORDINATES TO DCD FILE AT STEP 49390000 WRITING COORDINATES TO RESTART FILE AT STEP 49390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49390000 155.848 19.964 363.494 19.964 -140.656 178.583 363.494 178.583 558.124 GPRESSURE: 49390000 93.9771 -3.95828 363.825 106.62 -112.834 235.695 148.802 122.681 624.346 PRESSAVG: 49390000 49.9607 40.0992 -62.9654 40.0992 -32.4929 3.62275 -62.9654 3.62275 15.9468 GPRESSAVG: 49390000 50.6405 39.9154 -63.287 39.1186 -34.322 5.06606 -62.7033 2.0369 16.6385 TIMING: 49390000 CPU: 71399.1, 0.00847416/step Wall: 71399.1, 0.00847416/step, 1.4359 hours remaining, 3852.460938 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: 49390000 1883.2276 10466.2860 6900.3194 86.4438 -67844.5612 -684.2059 0.0000 0.0000 21865.6331 -27326.8573 308.9943 -49192.4904 -27158.7992 310.6363 191.1050 201.8298 311307.1881 11.1382 10.9856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49390000 PRESSURE: 49390500 292.331 -21.4032 140.63 -21.4032 -121.244 430.335 140.63 430.335 575.033 GPRESSURE: 49390500 333.155 130.887 51.8173 -186.547 -4.87692 397.626 84.5985 385.058 445.167 PRESSAVG: 49390500 5.36106 10.25 -33.7569 10.25 -16.8435 -3.96061 -33.7569 -3.96061 -15.3299 GPRESSAVG: 49390500 5.55444 11.184 -34.2836 9.02064 -17.4716 -6.33885 -35.7503 -0.454696 -16.8989 TIMING: 49390500 CPU: 71403.3, 0.00846362/step Wall: 71403.3, 0.00846362/step, 1.43294 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49390500 1871.2256 10367.8532 6915.9928 86.3234 -67656.7418 -694.1122 0.0000 0.0000 22066.3196 -27043.1395 311.8303 -49109.4590 -26866.2214 310.0327 248.7063 257.8150 310549.5222 -8.9374 -9.6054 LDB: ============= START OF LOAD BALANCING ============== 71407.2 LDB: ============== END OF LOAD BALANCING =============== 71407.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71407.2 LDB: ============= START OF LOAD BALANCING ============== 71407.6 LDB: Largest compute 754 load 0.038577 is 13.0% of average load 0.297460 LDB: Average compute 0.010211 is 3.4% of average load 0.297460 LDB: TIME 71407.6 LOAD: AVG 0.29746 MAX 0.3267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71407.6 LOAD: AVG 0.29746 MAX 0.3267 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71407.6 LOAD: AVG 0.29746 MAX 0.313511 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71407.6 LDB: =============== DONE WITH MIGRATION ================ 71407.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49391000 213.914 -133.756 229.038 -133.756 -596.621 -204.678 229.038 -204.678 240.702 GPRESSURE: 49391000 259.897 -65.9949 199.104 68.4885 -544.915 -133.604 177.106 -161.39 170.689 PRESSAVG: 49391000 -31.0724 13.4521 2.99588 13.4521 14.1888 -42.0118 2.99588 -42.0118 -7.91166 GPRESSAVG: 49391000 -29.9246 11.6666 3.21017 13.062 12.9694 -41.6262 5.61538 -43.3376 -8.69893 TIMING: 49391000 CPU: 71407.5, 0.00847548/step Wall: 71407.5, 0.00847548/step, 1.43377 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49391000 1855.0822 10350.8613 6915.6500 82.5256 -67710.8028 -490.0548 0.0000 0.0000 21852.0684 -27144.6699 308.8026 -48996.7384 -26971.0278 310.5971 -47.3352 -38.1095 312626.5320 -8.2651 -8.5514 PRESSURE: 49391500 51.5256 47.9204 -193.691 47.9204 185.062 -80.1786 -193.691 -80.1786 315.663 GPRESSURE: 49391500 149.072 18.0361 -258.859 106.295 122.578 -143.375 -103.076 -269.338 343.463 PRESSAVG: 49391500 -6.58451 24.8677 -58.1953 24.8677 15.7788 -25.6667 -58.1953 -25.6667 -6.3323 GPRESSAVG: 49391500 -7.14134 24.9045 -58.8429 27.6317 14.5845 -24.4404 -55.6858 -24.2605 -6.19532 TIMING: 49391500 CPU: 71411.8, 0.00847936/step Wall: 71411.8, 0.00847936/step, 1.43325 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49391500 1833.4044 10423.9590 6873.9674 82.2082 -67727.9703 -618.7859 0.0000 0.0000 22206.3280 -26926.8892 313.8088 -49133.2172 -26755.4185 310.5453 184.0835 205.0378 311835.7417 0.9540 0.4159 PRESSURE: 49392000 -263.25 -281.79 -90.8978 -281.79 8.78821 335.569 -90.8978 335.569 -323.754 GPRESSURE: 49392000 -92.5532 -135.335 -0.636966 -224.464 -18.6557 394.852 -244.522 322.215 -344.928 PRESSAVG: 49392000 -11.8015 -4.99573 27.7821 -4.99573 1.20272 29.0561 27.7821 29.0561 -8.05814 GPRESSAVG: 49392000 -13.1912 -3.93437 27.1238 -6.43239 0.168288 28.6335 27.2702 30.4787 -6.09166 TIMING: 49392000 CPU: 71415.9, 0.00834339/step Wall: 71415.9, 0.00834339/step, 1.40911 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49392000 1844.9299 10384.4729 6896.3061 77.5909 -67733.6206 -612.9170 0.0000 0.0000 22177.1461 -26966.0916 313.3964 -49143.2377 -26794.6268 312.3174 -192.7386 -152.0455 312880.5914 -6.2190 -6.3715 LDB: ============= START OF LOAD BALANCING ============== 71420.7 LDB: ============== END OF LOAD BALANCING =============== 71420.7 LDB: =============== DONE WITH MIGRATION ================ 71420.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71421 LDB: Largest compute 1910 load 0.037941 is 12.8% of average load 0.297492 LDB: Average compute 0.010211 is 3.4% of average load 0.297492 LDB: TIME 71421 LOAD: AVG 0.297492 MAX 0.321812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71421 LOAD: AVG 0.297492 MAX 0.321812 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71421 LOAD: AVG 0.297492 MAX 0.313557 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71421 LDB: =============== DONE WITH MIGRATION ================ 71421 Info: useSync: 1 useProxySync: 0 PRESSURE: 49392500 831.355 130.127 161.416 130.127 239.109 310.588 161.416 310.588 38.6666 GPRESSURE: 49392500 996.617 -70.2191 200.902 158.54 146.262 421.789 42.559 118.965 -3.50112 PRESSAVG: 49392500 18.3905 76.7367 55.7209 76.7367 -4.36151 26.5882 55.7209 26.5882 39.4744 GPRESSAVG: 49392500 18.6422 77.4306 56.8947 76.6623 -4.03204 26.4577 55.2762 24.9905 35.3149 TIMING: 49392500 CPU: 71420.1, 0.0084176/step Wall: 71420.1, 0.0084176/step, 1.42047 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49392500 1805.5297 10409.0989 6842.3985 69.4262 -67719.6354 -438.5173 0.0000 0.0000 22069.0104 -26962.6890 311.8683 -49031.6994 -26790.7267 310.4132 369.7104 379.7925 312066.7469 17.8345 16.6417 PRESSURE: 49393000 408.627 291.746 18.138 291.746 149.386 -300.578 18.138 -300.578 462.253 GPRESSURE: 49393000 361.767 212.338 156.113 319.404 117.368 -300.37 -120.055 -280.216 565.181 PRESSAVG: 49393000 34.5191 82.6846 51.9294 82.6846 -83.4349 1.20702 51.9294 1.20702 24.5301 GPRESSAVG: 49393000 32.3071 82.8705 49.6741 83.608 -83.247 0.305967 52.1867 2.97456 25.724 TIMING: 49393000 CPU: 71424.3, 0.00837339/step Wall: 71424.3, 0.00837339/step, 1.41185 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49393000 1814.9294 10257.7111 6924.7917 73.5650 -67684.2999 -624.5973 0.0000 0.0000 22128.7693 -27109.1308 312.7128 -49237.9001 -26932.7324 310.9554 340.0886 348.1052 311492.8500 -8.1286 -8.4053 PRESSURE: 49393500 168.297 166.945 312.976 166.945 -508.382 30.5486 312.976 30.5486 -47.15 GPRESSURE: 49393500 59.9585 186.761 226.957 250.907 -406.301 58.0237 190.266 113.215 23.35 PRESSAVG: 49393500 72.3535 71.0146 14.5489 71.0146 -57.5576 33.7968 14.5489 33.7968 10.8733 GPRESSAVG: 49393500 71.0957 69.9949 16.3763 72.2159 -57.8949 33.8436 15.2622 32.2319 11.3203 TIMING: 49393500 CPU: 71428.5, 0.00833222/step Wall: 71428.5, 0.00833222/step, 1.40375 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49393500 1870.7241 10381.2099 6869.6527 73.6024 -67563.7306 -728.3739 0.0000 0.0000 21960.5940 -27136.3215 310.3362 -49096.9155 -26971.4769 309.9198 -129.0782 -107.6640 311537.6622 8.5564 8.1737 LDB: ============= START OF LOAD BALANCING ============== 71434.1 LDB: ============== END OF LOAD BALANCING =============== 71434.1 LDB: =============== DONE WITH MIGRATION ================ 71434.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71434.4 LDB: Largest compute 952 load 0.038514 is 12.9% of average load 0.297558 LDB: Average compute 0.010173 is 3.4% of average load 0.297558 LDB: TIME 71434.4 LOAD: AVG 0.297558 MAX 0.321725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71434.4 LOAD: AVG 0.297558 MAX 0.321725 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71434.4 LOAD: AVG 0.297558 MAX 0.313848 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71434.4 LDB: =============== DONE WITH MIGRATION ================ 71434.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49394000 61.0795 -241.684 -326.88 -241.684 -89.0914 -315.996 -326.88 -315.996 -564.837 GPRESSURE: 49394000 104.602 -200.738 -381.545 -366.217 -2.27483 -376.97 -175.388 -11.6664 -645.915 PRESSAVG: 49394000 5.86943 76.208 -5.27794 76.208 7.41035 -78.717 -5.27794 -78.717 -21.347 GPRESSAVG: 49394000 5.48552 74.9017 -4.27607 76.154 7.85329 -79.5839 -7.27069 -78.5864 -21.5547 TIMING: 49394000 CPU: 71432.7, 0.00841962/step Wall: 71432.7, 0.00841962/step, 1.4173 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49394000 1885.7541 10350.8743 6851.1588 87.3215 -67556.5989 -666.2034 0.0000 0.0000 22007.1118 -27040.5817 310.9936 -49047.6936 -26876.8841 309.5977 -197.6162 -181.1959 312296.9287 -2.6891 -2.7386 PRESSURE: 49394500 -460.488 232.924 565.956 232.924 -83.141 181.441 565.956 181.441 259.926 GPRESSURE: 49394500 -328.092 140.358 683.83 218.093 -242.881 141.099 269.304 -257.136 403.154 PRESSAVG: 49394500 -1.55461 1.08729 9.83168 1.08729 -36.239 -22.8277 9.83168 -22.8277 9.2593 GPRESSAVG: 49394500 -1.10023 5.79452 9.83848 1.73952 -36.8895 -21.9293 12.677 -24.6857 8.63916 TIMING: 49394500 CPU: 71436.9, 0.00836029/step Wall: 71436.9, 0.00836029/step, 1.40615 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49394500 1891.1914 10349.8191 6902.1282 82.4260 -67309.5865 -775.9011 0.0000 0.0000 21777.8806 -27082.0422 307.7542 -48859.9228 -26907.4357 310.1162 -94.5677 -55.9396 312508.8331 -9.5114 -9.7835 WRITING COORDINATES TO DCD FILE AT STEP 49395000 WRITING COORDINATES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49395000 107.903 -96.5789 -29.562 -96.5789 -34.5863 -289.425 -29.562 -289.425 14.247 GPRESSURE: 49395000 150.448 -19.0764 139.264 -33.1963 -158.493 -414.149 6.89896 -191.035 84.172 PRESSAVG: 49395000 25.4936 21.6033 28.2478 21.6033 0.971755 29.6556 28.2478 29.6556 -3.17728 GPRESSAVG: 49395000 23.8914 21.3331 26.4714 21.5681 -0.183361 28.624 28.9476 29.5911 -3.58124 TIMING: 49395000 CPU: 71441.1, 0.00840404/step Wall: 71441.1, 0.00840404/step, 1.41235 hours remaining, 3852.460938 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: 49395000 1944.1366 10309.3382 6883.5568 87.3292 -67599.7630 -589.8782 0.0000 0.0000 22016.3962 -26948.8841 311.1248 -48965.2803 -26778.6411 310.8452 29.1879 25.3759 311241.0531 7.7627 6.7089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49395000 PRESSURE: 49395500 -284.296 50.6091 570.659 50.6091 -609.358 146.437 570.659 146.437 -121.599 GPRESSURE: 49395500 -269.558 208.33 437.344 -94.1692 -471.849 79.8271 655.78 239.987 -216.865 PRESSAVG: 49395500 23.0465 1.40461 23.2174 1.40461 -1.54989 -4.80733 23.2174 -4.80733 -9.5745 GPRESSAVG: 49395500 24.4329 3.45299 24.9541 -0.702341 -0.477533 -4.28009 23.1852 -2.57911 -11.7554 TIMING: 49395500 CPU: 71445.3, 0.00842763/step Wall: 71445.3, 0.00842763/step, 1.41514 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49395500 1917.5499 10428.5504 6876.6828 82.8215 -67610.3281 -566.8827 0.0000 0.0000 21859.6986 -27011.9076 308.9104 -48871.6061 -26846.2197 312.0411 -338.4174 -319.4239 312145.9944 3.9740 4.0667 LDB: ============= START OF LOAD BALANCING ============== 71447.5 LDB: ============== END OF LOAD BALANCING =============== 71447.5 LDB: =============== DONE WITH MIGRATION ================ 71447.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71447.9 LDB: Largest compute 130 load 0.040580 is 13.7% of average load 0.296990 LDB: Average compute 0.010203 is 3.4% of average load 0.296990 LDB: TIME 71447.9 LOAD: AVG 0.29699 MAX 0.325469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71447.9 LOAD: AVG 0.29699 MAX 0.325469 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71447.9 LOAD: AVG 0.29699 MAX 0.3131 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71447.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71447.9 PRESSURE: 49396000 -385.159 153.023 -197.286 153.023 -240.877 100.835 -197.286 100.835 -512.721 GPRESSURE: 49396000 -396.609 268.38 -206.056 244.372 -200.516 158.181 -157.361 -178.071 -481.353 PRESSAVG: 49396000 -0.96782 38.1729 72.1697 38.1729 -7.91133 48.9077 72.1697 48.9077 -16.0201 GPRESSAVG: 49396000 -0.313542 36.6636 73.359 39.3398 -8.77516 48.3917 72.9279 47.3663 -15.8652 TIMING: 49396000 CPU: 71449.5, 0.00833929/step Wall: 71449.5, 0.00833929/step, 1.39915 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49396000 1877.5730 10458.0845 6913.8551 85.1000 -67574.6457 -682.9634 0.0000 0.0000 21899.7025 -27023.2941 309.4758 -48922.9966 -26862.3285 310.8780 -379.5859 -359.4927 310965.4365 -8.2997 -8.3180 PRESSURE: 49396500 312.961 -263.314 -444.012 -263.314 840.025 -330.82 -444.012 -330.82 -298.138 GPRESSURE: 49396500 429.851 -164.913 -268.654 -79.8736 703.854 -327.431 -284.16 -277.143 -218.481 PRESSAVG: 49396500 -22.572 5.29876 12.8889 5.29876 56.8027 14.5759 12.8889 14.5759 22.6721 GPRESSAVG: 49396500 -23.9712 4.74438 12.8162 4.15854 55.7197 17.0603 11.8156 14.7273 23.1159 TIMING: 49396500 CPU: 71453.7, 0.00838836/step Wall: 71453.7, 0.00838836/step, 1.40621 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49396500 1859.4875 10348.2805 6823.9119 77.0078 -67588.6870 -577.1827 0.0000 0.0000 21843.3671 -27213.8150 308.6797 -49057.1821 -27040.7271 310.1171 284.9492 305.0747 310979.6941 18.9676 18.2882 PRESSURE: 49397000 376.44 51.052 -69.4874 51.052 -535.311 -24.3122 -69.4874 -24.3122 271.661 GPRESSURE: 49397000 273.115 -68.426 -28.2554 152.5 -265.296 101.138 4.1055 16.0486 173.673 PRESSAVG: 49397000 -24.7485 -22.2587 14.4323 -22.2587 36.8309 -86.7311 14.4323 -86.7311 17.2661 GPRESSAVG: 49397000 -25.9931 -21.2225 13.8226 -23.0035 38.4753 -86.0492 15.1336 -86.9008 16.1255 TIMING: 49397000 CPU: 71457.9, 0.00844972/step Wall: 71457.9, 0.00844972/step, 1.41533 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49397000 1884.9128 10276.9022 6857.9152 88.9737 -68130.9174 -407.5189 0.0000 0.0000 21829.9640 -27599.7684 308.4902 -49429.7324 -27441.8477 309.1325 37.5965 60.4976 310787.7074 9.7829 9.5359 LDB: ============= START OF LOAD BALANCING ============== 71461 LDB: ============== END OF LOAD BALANCING =============== 71461 LDB: =============== DONE WITH MIGRATION ================ 71461 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71461.3 LDB: Largest compute 1910 load 0.037449 is 12.6% of average load 0.296913 LDB: Average compute 0.010213 is 3.4% of average load 0.296913 LDB: TIME 71461.3 LOAD: AVG 0.296913 MAX 0.317995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71461.3 LOAD: AVG 0.296913 MAX 0.317995 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71461.3 LOAD: AVG 0.296913 MAX 0.313071 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71461.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71461.3 PRESSURE: 49397500 -321.823 17.6653 -106.26 17.6653 -178.728 -681.251 -106.26 -681.251 -81.3814 GPRESSURE: 49397500 -103.33 -65.8171 -43.3033 -13.1888 -296.487 -811.941 85.1045 -468.876 -100.023 PRESSAVG: 49397500 8.1236 13.2313 24.7814 13.2313 -26.1712 -59.0971 24.7814 -59.0971 -6.36204 GPRESSAVG: 49397500 8.30563 11.2894 26.9177 11.8699 -26.2698 -59.3572 26.4562 -60.0916 -7.31485 TIMING: 49397500 CPU: 71462.1, 0.00846136/step Wall: 71462.1, 0.00846136/step, 1.4161 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49397500 1907.3537 10307.9108 6876.5822 81.5003 -67858.7449 -715.5263 0.0000 0.0000 22057.8091 -27343.1151 311.7100 -49400.9242 -27168.4069 308.3787 -193.9774 -166.6133 309488.2805 -8.1365 -8.4263 PRESSURE: 49398000 300.22 -303.937 87.8349 -303.937 205.273 67.42 87.8349 67.42 164.402 GPRESSURE: 49398000 368.682 -303.778 -55.5838 -314.527 189.015 122.918 91.4878 24.1879 148.015 PRESSAVG: 49398000 -23.5647 23.1643 -35.1032 23.1643 -26.8585 40.5367 -35.1032 40.5367 -2.95887 GPRESSAVG: 49398000 -23.6678 24.8923 -34.6285 22.93 -28.1138 41.3179 -36.6537 39.931 -3.13792 TIMING: 49398000 CPU: 71466.3, 0.00844093/step Wall: 71466.3, 0.00844093/step, 1.41151 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49398000 1820.8573 10387.7244 6894.9621 92.5683 -67884.3618 -623.0872 0.0000 0.0000 21785.4613 -27525.8757 307.8614 -49311.3370 -27354.5094 308.7609 223.2984 235.2374 310799.0607 -17.7940 -18.3065 PRESSURE: 49398500 2.76723 126.989 239.821 126.989 -238.539 356.495 239.821 356.495 -233.015 GPRESSURE: 49398500 -196.957 99.4154 244.455 425.514 4.52797 255.401 146.295 533.18 -253.77 PRESSAVG: 49398500 -1.8117 -6.50096 -43.4322 -6.50096 8.43922 50.8176 -43.4322 50.8176 -1.60609 GPRESSAVG: 49398500 -1.79573 -11.0133 -42.3543 -4.26193 8.94397 50.422 -42.5525 51.9192 -2.56373 TIMING: 49398500 CPU: 71470.5, 0.00840884/step Wall: 71470.5, 0.00840884/step, 1.40498 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49398500 1824.8068 10476.3477 6871.4910 84.7023 -67984.3855 -594.9950 0.0000 0.0000 22035.3358 -27286.6970 311.3925 -49322.0328 -27115.4345 309.3951 -156.2624 -148.7331 311466.8439 1.6738 1.5282 LDB: ============= START OF LOAD BALANCING ============== 71474.5 LDB: ============== END OF LOAD BALANCING =============== 71474.5 LDB: =============== DONE WITH MIGRATION ================ 71474.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71474.8 LDB: Largest compute 754 load 0.038830 is 13.1% of average load 0.296546 LDB: Average compute 0.010200 is 3.4% of average load 0.296546 LDB: TIME 71474.8 LOAD: AVG 0.296546 MAX 0.324227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71474.8 LOAD: AVG 0.296546 MAX 0.324227 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71474.8 LOAD: AVG 0.296546 MAX 0.312714 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71474.8 LDB: =============== DONE WITH MIGRATION ================ 71474.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49399000 288.428 -148.174 168.08 -148.174 229.47 -87.5991 168.08 -87.5991 508.657 GPRESSURE: 49399000 342.131 -220.965 37.4606 -74.0694 179.932 -134.085 117.367 -52.5988 621.341 PRESSAVG: 49399000 -102.989 -50.3559 16.5004 -50.3559 25.921 49.2438 16.5004 49.2438 -18.8951 GPRESSAVG: 49399000 -101.478 -49.0722 13.6132 -50.4219 25.1648 48.5494 18.5594 49.8931 -18.3434 TIMING: 49399000 CPU: 71474.8, 0.00843157/step Wall: 71474.8, 0.00843158/step, 1.4076 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49399000 1832.4991 10336.1279 6848.2992 78.7737 -67744.5932 -581.2931 0.0000 0.0000 21810.3458 -27419.8406 308.2130 -49230.1864 -27245.0916 309.0539 342.1852 381.1348 310739.1403 -31.9876 -31.5523 PRESSURE: 49399500 427.02 -323.699 29.4511 -323.699 415.517 -160.066 29.4511 -160.066 133.971 GPRESSURE: 49399500 423.654 -365.616 -38.3175 -177.207 573.825 -162.625 -2.48646 -156.504 121.684 PRESSAVG: 49399500 -22.1085 -27.9079 -24.6344 -27.9079 67.9212 9.82872 -24.6344 9.82872 13.4175 GPRESSAVG: 49399500 -20.7223 -27.2032 -23.957 -28.7199 69.2513 12.5986 -24.4083 10.1636 14.193 TIMING: 49399500 CPU: 71479, 0.00839047/step Wall: 71479, 0.00839047/step, 1.39958 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49399500 1862.1517 10537.5761 6883.8972 70.8485 -67907.5797 -426.4031 0.0000 0.0000 21907.1503 -27072.3589 309.5810 -48979.5093 -26903.0119 310.2817 325.5024 373.0541 310868.0697 19.7434 20.9073 WRITING COORDINATES TO DCD FILE AT STEP 49400000 WRITING COORDINATES TO RESTART FILE AT STEP 49400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49400000 -497.777 426.129 -28.8556 426.129 -247.447 160.867 -28.8556 160.867 -429.63 GPRESSURE: 49400000 -394.835 535.778 86.8199 452.743 -159.079 173.123 121.595 209.707 -512.865 PRESSAVG: 49400000 -66.9753 -8.16961 -5.89028 -8.16961 16.3381 -39.9674 -5.89028 -39.9674 -38.9825 GPRESSAVG: 49400000 -64.7377 -7.52608 -6.05453 -10.9404 15.2687 -39.7734 -3.21329 -39.8915 -38.7649 TIMING: 49400000 CPU: 71483.2, 0.00852403/step Wall: 71483.2, 0.00852403/step, 1.42067 hours remaining, 3852.460938 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: 49400000 1894.8472 10377.5184 6871.2979 83.2738 -67601.6640 -640.2336 0.0000 0.0000 22110.7586 -26904.2017 312.4583 -49014.9603 -26733.3476 311.2158 -391.6179 -355.5928 312139.9548 -29.8732 -29.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49400000 LDB: ============= START OF LOAD BALANCING ============== 71488 LDB: ============== END OF LOAD BALANCING =============== 71488 LDB: =============== DONE WITH MIGRATION ================ 71488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71488.3 LDB: Largest compute 90 load 0.041018 is 13.8% of average load 0.296467 LDB: Average compute 0.010176 is 3.4% of average load 0.296467 LDB: TIME 71488.3 LOAD: AVG 0.296467 MAX 0.320736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71488.3 LOAD: AVG 0.296467 MAX 0.320736 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71488.3 LOAD: AVG 0.296467 MAX 0.312716 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71488.3 LDB: =============== DONE WITH MIGRATION ================ 71488.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49400500 -295.749 -102.21 488.957 -102.21 -405.878 550.938 488.957 550.938 137.25 GPRESSURE: 49400500 -141.729 -25.1612 437.263 -9.44113 -386.973 541.818 410.71 474.977 24.9321 PRESSAVG: 49400500 3.47389 2.77519 -33.1778 2.77519 21.8158 5.9795 -33.1778 5.9795 20.1291 GPRESSAVG: 49400500 1.29731 3.1987 -31.6267 1.50911 22.0296 6.41512 -34.1886 3.89946 19.1847 TIMING: 49400500 CPU: 71487.4, 0.00843215/step Wall: 71487.4, 0.00843215/step, 1.40419 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49400500 1909.5284 10399.1532 6877.6642 74.0335 -67675.3882 -645.9700 0.0000 0.0000 22004.3107 -27056.6682 310.9540 -49060.9789 -26881.2573 311.1547 -188.1256 -167.9234 311738.8044 15.1396 14.1706 PRESSURE: 49401000 15.7296 -138.687 203.661 -138.687 -323.564 -33.181 203.661 -33.181 -654.466 GPRESSURE: 49401000 -61.5841 -137.399 61.7028 -69.7446 -261.795 83.2024 72.1818 -170.71 -599.871 PRESSAVG: 49401000 -3.98517 -10.503 29.7575 -10.503 -10.9909 27.6358 29.7575 27.6358 -8.76144 GPRESSAVG: 49401000 -4.37892 -13.5319 28.8016 -11.6607 -8.58676 26.9534 29.7352 29.3038 -8.47503 TIMING: 49401000 CPU: 71491.6, 0.00837974/step Wall: 71491.6, 0.00837974/step, 1.3943 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49401000 1894.5243 10373.5920 6915.2752 89.6220 -67929.9862 -541.6050 0.0000 0.0000 21885.4632 -27313.1146 309.2745 -49198.5778 -27136.0340 310.9850 -320.7668 -307.7501 309738.8034 -7.9125 -7.1469 PRESSURE: 49401500 337.731 133.967 -162.917 133.967 785.221 -184.996 -162.917 -184.996 69.7694 GPRESSURE: 49401500 378.391 -20.6575 -158.962 132.85 744.434 -209.329 11.2945 -306.211 112.3 PRESSAVG: 49401500 -7.30163 -12.6546 -27.1373 -12.6546 41.8029 45.9341 -27.1373 45.9341 8.18359 GPRESSAVG: 49401500 -5.36897 -9.27102 -27.6246 -11.445 41.3355 44.3688 -27.3005 45.5665 8.27867 TIMING: 49401500 CPU: 71495.8, 0.00838836/step Wall: 71495.8, 0.00838836/step, 1.39456 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49401500 1855.7358 10271.3334 6860.0869 79.1001 -67744.5453 -619.8740 0.0000 0.0000 22054.2289 -27243.9342 311.6594 -49298.1632 -27071.7561 310.1003 397.5738 411.7085 310158.8462 14.2283 14.7484 LDB: ============= START OF LOAD BALANCING ============== 71501.4 LDB: ============== END OF LOAD BALANCING =============== 71501.4 LDB: =============== DONE WITH MIGRATION ================ 71501.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71501.7 LDB: Largest compute 754 load 0.037804 is 12.7% of average load 0.297287 LDB: Average compute 0.010223 is 3.4% of average load 0.297287 LDB: TIME 71501.7 LOAD: AVG 0.297287 MAX 0.320372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71501.8 LOAD: AVG 0.297287 MAX 0.320372 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71501.8 LOAD: AVG 0.297287 MAX 0.313483 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71501.8 LDB: =============== DONE WITH MIGRATION ================ 71501.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49402000 520.457 24.536 101.667 24.536 247.342 126.525 101.667 126.525 215.399 GPRESSURE: 49402000 364.268 -38.7403 -26.3706 14.5265 410.92 30.8947 9.64908 156.333 271.016 PRESSAVG: 49402000 -39.9726 -39.4086 -21.0047 -39.4086 7.11886 17.177 -21.0047 17.177 15.9666 GPRESSAVG: 49402000 -38.0255 -40.6909 -20.6826 -39.9407 7.25573 18.1162 -21.0014 13.8782 15.9858 TIMING: 49402000 CPU: 71500, 0.00841746/step Wall: 71500, 0.00841746/step, 1.39823 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49402000 1899.9406 10211.9739 6888.4185 80.2758 -67825.5356 -611.0315 0.0000 0.0000 21708.3263 -27647.6321 306.7713 -49355.9584 -27475.9951 309.2377 327.7324 348.7348 309630.2108 -5.6291 -4.9280 PRESSURE: 49402500 -333.486 142.998 -407.207 142.998 -329.454 51.7501 -407.207 51.7501 329.649 GPRESSURE: 49402500 -335.496 -38.8685 -651.955 105.715 -165.463 12.8478 -427.97 -177.727 298.478 PRESSAVG: 49402500 -22.0349 -14.5391 -20.6079 -14.5391 19.8526 18.6632 -20.6079 18.6632 3.6182 GPRESSAVG: 49402500 -22.5781 -14.2652 -20.488 -14.9798 18.2062 18.3412 -20.3392 20.4437 1.68514 TIMING: 49402500 CPU: 71504.2, 0.00841252/step Wall: 71504.2, 0.00841252/step, 1.39624 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49402500 1902.7481 10363.1348 6886.6106 98.4852 -67777.8033 -507.1837 0.0000 0.0000 21819.0335 -27214.9746 308.3358 -49034.0081 -27056.8180 309.0812 -111.0972 -67.4939 310893.0730 0.4787 -0.8956 PRESSURE: 49403000 -370.706 -10.2758 -253.548 -10.2758 118.748 -171.514 -253.548 -171.514 -46.1278 GPRESSURE: 49403000 -313.094 -89.4916 -190.287 65.0142 112.227 -70.3554 -212.953 -117.355 -73.3022 PRESSAVG: 49403000 -56.0819 -53.7444 6.73381 -53.7444 88.016 22.7994 6.73381 22.7994 -35.0796 GPRESSAVG: 49403000 -55.6696 -52.9038 7.55574 -51.661 87.4688 22.1169 4.21557 21.8889 -34.2823 TIMING: 49403000 CPU: 71508.4, 0.00840961/step Wall: 71508.4, 0.00840961/step, 1.39459 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49403000 1893.3427 10424.7102 6880.3544 79.6755 -67713.1230 -587.4437 0.0000 0.0000 22081.4147 -26941.0692 312.0436 -49022.4839 -26766.6348 310.6539 -99.3620 -91.3898 311357.8982 -1.0485 -0.8277 PRESSURE: 49403500 -196.42 -178.531 460.299 -178.531 -103.877 -27.1494 460.299 -27.1494 24.2622 GPRESSURE: 49403500 -83.2558 48.9108 494.122 -413.331 39.8139 -75.2932 299.542 -12.5546 -143.285 PRESSAVG: 49403500 18.7382 -44.3906 -42.9114 -44.3906 -4.90186 30.1411 -42.9114 30.1411 28.7055 GPRESSAVG: 49403500 16.3635 -43.5591 -43.635 -45.6114 -4.23159 32.4184 -44.9651 30.6951 27.356 TIMING: 49403500 CPU: 71512.7, 0.0085064/step Wall: 71512.7, 0.0085064/step, 1.40946 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49403500 1848.1487 10253.9450 6960.2224 85.1297 -67829.0541 -485.8857 0.0000 0.0000 21892.2130 -27275.2810 309.3699 -49167.4941 -27096.4357 310.7732 -92.0118 -62.2423 311578.2038 14.1806 13.1626 LDB: ============= START OF LOAD BALANCING ============== 71514.9 LDB: ============== END OF LOAD BALANCING =============== 71514.9 LDB: =============== DONE WITH MIGRATION ================ 71514.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71515.3 LDB: Largest compute 130 load 0.041602 is 14.0% of average load 0.297278 LDB: Average compute 0.010197 is 3.4% of average load 0.297278 LDB: TIME 71515.3 LOAD: AVG 0.297278 MAX 0.322483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71515.3 LOAD: AVG 0.297278 MAX 0.322483 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71515.3 LOAD: AVG 0.297278 MAX 0.313512 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71515.3 LDB: =============== DONE WITH MIGRATION ================ 71515.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49404000 -478.861 216.035 -86.8826 216.035 -73.9695 -232.849 -86.8826 -232.849 176.727 GPRESSURE: 49404000 -254.048 291.055 -217.336 180.133 -54.9634 -264.128 -173.753 -339.026 26.7071 PRESSAVG: 49404000 -27.6915 -1.15308 23.4823 -1.15308 82.5946 -20.3796 23.4823 -20.3796 9.55839 GPRESSAVG: 49404000 -27.6101 -5.76179 22.7871 -0.240494 79.5743 -20.3392 23.1151 -18.8801 10.065 TIMING: 49404000 CPU: 71516.9, 0.00838639/step Wall: 71516.9, 0.00838639/step, 1.38841 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49404000 1907.5804 10314.0850 6936.9650 79.0714 -67563.5745 -667.8322 0.0000 0.0000 21879.9802 -27113.7249 309.1970 -48993.7051 -26936.3709 309.9642 -125.3678 -94.1013 310725.2041 21.4871 20.6764 PRESSURE: 49404500 141.392 15.8607 70.0163 15.8607 34.1785 -331.737 70.0163 -331.737 320.67 GPRESSURE: 49404500 170.54 108.907 88.2139 -65.3993 143.873 -344.955 68.1924 -312.332 323.888 PRESSAVG: 49404500 -40.5702 -42.4489 -18.1899 -42.4489 65.1682 -14.3623 -18.1899 -14.3623 44.2775 GPRESSAVG: 49404500 -42.5254 -42.1843 -17.1095 -42.3271 64.3952 -11.3451 -18.325 -15.2908 44.7943 TIMING: 49404500 CPU: 71521.1, 0.00837985/step Wall: 71521.1, 0.00837985/step, 1.38617 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49404500 1885.6916 10387.8327 6865.0693 98.2597 -67640.7134 -504.8497 0.0000 0.0000 22220.5699 -26688.1399 314.0101 -48908.7098 -26512.0038 311.1959 165.4134 212.7672 312233.5803 22.9585 22.2214 WRITING COORDINATES TO DCD FILE AT STEP 49405000 WRITING COORDINATES TO RESTART FILE AT STEP 49405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49405000 823.679 446.479 -685.511 446.479 -138.893 -5.55082 -685.511 -5.55082 -411.354 GPRESSURE: 49405000 871.909 321.502 -548.336 288.948 -169.405 -46.281 -545.872 -25.6121 -322.378 PRESSAVG: 49405000 -14.9347 -14.5211 -49.7337 -14.5211 22.1508 15.3644 -49.7337 15.3644 -17.9366 GPRESSAVG: 49405000 -14.1142 -16.4896 -49.9564 -14.7023 22.1002 13.4114 -48.9483 14.6804 -18.9985 TIMING: 49405000 CPU: 71525.3, 0.00846943/step Wall: 71525.3, 0.00846943/step, 1.39981 hours remaining, 3852.460938 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: 49405000 1860.4606 10350.5155 6892.6026 84.9049 -67896.3854 -242.8305 0.0000 0.0000 21968.0703 -26982.6618 310.4419 -48950.7322 -26823.9807 311.2449 91.1442 126.7088 311947.3240 -3.5735 -3.6708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49405000 LDB: ============= START OF LOAD BALANCING ============== 71528.4 LDB: ============== END OF LOAD BALANCING =============== 71528.4 LDB: =============== DONE WITH MIGRATION ================ 71528.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71528.7 LDB: Largest compute 130 load 0.039715 is 13.3% of average load 0.297887 LDB: Average compute 0.010186 is 3.4% of average load 0.297887 LDB: TIME 71528.7 LOAD: AVG 0.297887 MAX 0.327056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71528.7 LOAD: AVG 0.297887 MAX 0.327056 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71528.7 LOAD: AVG 0.297887 MAX 0.313362 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71528.7 LDB: =============== DONE WITH MIGRATION ================ 71528.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49405500 522.998 300.176 55.4379 300.176 205.32 -101.114 55.4379 -101.114 -222.476 GPRESSURE: 49405500 666.342 293.328 124.737 309.343 98.8586 -121.296 -17.556 -182.795 -188.271 PRESSAVG: 49405500 -23.4319 -13.9651 -17.4278 -13.9651 3.63189 1.31435 -17.4278 1.31435 -11.6531 GPRESSAVG: 49405500 -22.6788 -14.2511 -16.1182 -13.1642 4.39256 2.2191 -18.2029 2.52615 -12.4842 TIMING: 49405500 CPU: 71529.5, 0.00846571/step Wall: 71529.5, 0.00846571/step, 1.39802 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49405500 1821.3878 10129.6001 6855.3088 90.7856 -67632.8349 -424.1505 0.0000 0.0000 21869.3764 -27290.5267 309.0472 -49159.9031 -27103.4789 309.4446 168.6143 192.3097 313518.6805 -10.4844 -10.2568 PRESSURE: 49406000 -43.5743 34.0399 103.144 34.0399 -282.065 -153.981 103.144 -153.981 -334.756 GPRESSURE: 49406000 -49.3376 95.8554 118.591 184.434 -166.411 -79.963 11.2423 26.5829 -425.249 PRESSAVG: 49406000 -19.2786 2.5896 65.84 2.5896 20.1363 6.08479 65.84 6.08479 -30.7988 GPRESSAVG: 49406000 -21.6592 3.86623 64.7617 0.891876 20.0558 6.64752 66.2325 8.11653 -30.8308 TIMING: 49406000 CPU: 71533.7, 0.00838131/step Wall: 71533.7, 0.00838131/step, 1.38292 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49406000 1838.3033 10406.5012 6890.0439 81.6752 -67581.2042 -587.6780 0.0000 0.0000 21906.0620 -27046.2966 309.5656 -48952.3586 -26859.5485 310.3386 -220.1317 -213.6661 312237.4945 -9.9804 -10.8114 PRESSURE: 49406500 -316.857 -147.996 18.3418 -147.996 83.0264 -85.9908 18.3418 -85.9908 166.731 GPRESSURE: 49406500 -271.464 -217.41 -5.64782 -107.672 110.331 -117.68 149.963 34.2312 196.702 PRESSAVG: 49406500 -0.790988 37.4501 22.8418 37.4501 -29.1887 -13.3893 22.8418 -13.3893 11.3784 GPRESSAVG: 49406500 -0.456676 36.3912 23.765 38.7373 -28.4136 -15.6241 24.5488 -13.1364 10.5264 TIMING: 49406500 CPU: 71537.9, 0.00840649/step Wall: 71537.9, 0.00840649/step, 1.3859 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49406500 1858.1040 10365.1333 6854.3550 92.6961 -67657.5321 -502.9329 0.0000 0.0000 21857.0192 -27133.1573 308.8726 -48990.1766 -26958.7286 310.6791 -22.3666 11.8563 312611.9854 -6.2004 -6.1146 LDB: ============= START OF LOAD BALANCING ============== 71541.9 LDB: ============== END OF LOAD BALANCING =============== 71541.9 LDB: =============== DONE WITH MIGRATION ================ 71541.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71542.2 LDB: Largest compute 2936 load 0.039399 is 13.3% of average load 0.297142 LDB: Average compute 0.010199 is 3.4% of average load 0.297142 LDB: TIME 71542.2 LOAD: AVG 0.297142 MAX 0.323091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71542.2 LOAD: AVG 0.297142 MAX 0.323091 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71542.2 LOAD: AVG 0.297142 MAX 0.313108 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71542.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71542.2 PRESSURE: 49407000 -318.958 -108.016 -160.467 -108.016 13.6358 21.4036 -160.467 21.4036 299.316 GPRESSURE: 49407000 -440.51 -260.994 -40.2482 22.7078 160.615 3.40777 -158.206 36.4226 323.733 PRESSAVG: 49407000 19.9431 24.7731 -74.2089 24.7731 -25.515 4.97176 -74.2089 4.97176 -11.2961 GPRESSAVG: 49407000 19.7664 24.7077 -71.9587 24.2756 -25.2376 4.35695 -74.1317 5.27315 -11.0524 TIMING: 49407000 CPU: 71542.2, 0.00847113/step Wall: 71542.2, 0.00847113/step, 1.39538 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49407000 1837.6487 10296.7055 6852.7767 86.2433 -67620.4848 -626.2747 0.0000 0.0000 21780.5735 -27392.8117 307.7923 -49173.3852 -27225.4773 310.2367 -2.0020 14.6129 311034.8236 -5.6227 -5.5078 PRESSURE: 49407500 115.89 346.284 -37.914 346.284 266.268 137.923 -37.914 137.923 -636.682 GPRESSURE: 49407500 259.14 140.376 39.1779 147.746 99.7065 125.18 -350.777 14.3097 -593.343 PRESSAVG: 49407500 -6.87414 32.5518 9.8091 32.5518 -3.15902 -37.7594 9.8091 -37.7594 -10.2542 GPRESSAVG: 49407500 -6.78061 30.5748 10.6224 33.1555 -4.37299 -38.9006 8.94255 -39.8476 -9.12814 TIMING: 49407500 CPU: 71546.4, 0.00849146/step Wall: 71546.4, 0.00849146/step, 1.39755 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49407500 1866.7648 10347.1382 6902.7933 72.0619 -67655.7926 -706.6954 0.0000 0.0000 21871.4088 -27302.3208 309.0759 -49173.7296 -27140.1411 309.5423 -84.8414 -78.1655 312123.9976 -6.7624 -6.7606 PRESSURE: 49408000 -355.99 -40.6059 -26.3879 -40.6059 -355.629 -146.994 -26.3879 -146.994 -300.787 GPRESSURE: 49408000 -278.954 -47.4748 -25.4127 70.7916 -145.972 -35.2786 221.755 -98.2227 -386.887 PRESSAVG: 49408000 43.7738 70.2774 -28.4589 70.2774 -61.8543 -17.0844 -28.4589 -17.0844 11.4755 GPRESSAVG: 49408000 43.7551 72.1477 -29.5321 70.4636 -62.2743 -17.4627 -26.1253 -14.6665 13.3026 TIMING: 49408000 CPU: 71550.7, 0.00854108/step Wall: 71550.7, 0.00854108/step, 1.40453 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49408000 1874.4429 10358.6471 6871.1278 86.5033 -67796.6793 -555.5873 0.0000 0.0000 22062.9732 -27098.5723 311.7830 -49161.5454 -26916.4856 310.5258 -337.4687 -270.6042 311502.7138 -2.2017 -1.7389 LDB: ============= START OF LOAD BALANCING ============== 71555.5 LDB: ============== END OF LOAD BALANCING =============== 71555.5 LDB: =============== DONE WITH MIGRATION ================ 71555.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71555.8 LDB: Largest compute 130 load 0.042070 is 14.1% of average load 0.297839 LDB: Average compute 0.010220 is 3.4% of average load 0.297839 LDB: TIME 71555.8 LOAD: AVG 0.297839 MAX 0.32185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71555.8 LOAD: AVG 0.297839 MAX 0.32185 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71555.8 LOAD: AVG 0.297839 MAX 0.313751 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71555.8 LDB: =============== DONE WITH MIGRATION ================ 71555.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49408500 -324.976 -60.2542 -236.433 -60.2542 282.991 -101.382 -236.433 -101.382 -369.651 GPRESSURE: 49408500 -305.043 44.5944 -166.598 -86.7363 263.378 166.439 -204.153 -344.095 -256.184 PRESSAVG: 49408500 25.0625 3.06932 13.5158 3.06932 2.87057 -37.0491 13.5158 -37.0491 0.0882556 GPRESSAVG: 49408500 25.9851 3.29845 15.382 2.10091 2.29899 -38.142 13.1984 -36.5817 1.60994 TIMING: 49408500 CPU: 71555, 0.0085232/step Wall: 71555, 0.0085232/step, 1.40041 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49408500 1829.3326 10166.5093 6905.8856 85.0394 -67779.5352 -687.5682 0.0000 0.0000 22069.1237 -27411.2126 311.8699 -49480.3364 -27234.2216 310.2731 -137.2119 -99.2829 311193.0138 9.3404 9.9647 PRESSURE: 49409000 106.545 253.162 293.745 253.162 348.316 -570.029 293.745 -570.029 -130.725 GPRESSURE: 49409000 130.509 117.292 159.698 201.537 327.56 -700.942 172.522 -518.843 -81.2458 PRESSAVG: 49409000 36.7197 0.361924 10.8439 0.361924 -10.0799 45.2784 10.8439 45.2784 1.3052 GPRESSAVG: 49409000 37.2375 -0.88823 10.5874 0.554845 -10.3707 45.986 11.1055 45.1729 2.10711 TIMING: 49409000 CPU: 71559.2, 0.00844726/step Wall: 71559.2, 0.00844725/step, 1.38676 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49409000 1896.8418 10441.2284 6916.9212 90.6319 -67893.9787 -567.6098 0.0000 0.0000 21885.9958 -27229.9695 309.2821 -49115.9652 -27066.1923 308.3144 108.0453 125.6077 311605.0058 9.3150 9.6580 PRESSURE: 49409500 -39.6188 -251.692 305.825 -251.692 377.256 146.286 305.825 146.286 190.084 GPRESSURE: 49409500 -96.4505 -98.3277 409.134 -359.332 536.976 160.717 352.798 229.749 204.912 PRESSAVG: 49409500 60.1293 2.02327 42.7019 2.02327 -66.9975 -9.50087 42.7019 -9.50087 -15.4129 GPRESSAVG: 49409500 60.4274 0.416132 42.3114 2.38059 -67.8599 -8.25818 43.5617 -9.80142 -15.2143 TIMING: 49409500 CPU: 71563.4, 0.00838568/step Wall: 71563.4, 0.00838568/step, 1.37548 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49409500 1855.2589 10252.1427 6820.9326 89.2505 -67821.4392 -426.6057 0.0000 0.0000 22023.8721 -27206.5881 311.2305 -49230.4603 -27023.9037 309.2854 175.9070 215.1457 313121.2749 -7.4270 -7.5489 LDB: ============= START OF LOAD BALANCING ============== 71569 LDB: ============== END OF LOAD BALANCING =============== 71569 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71569 LDB: ============= START OF LOAD BALANCING ============== 71569.3 LDB: Largest compute 130 load 0.038618 is 13.0% of average load 0.297449 LDB: Average compute 0.010190 is 3.4% of average load 0.297449 LDB: TIME 71569.3 LOAD: AVG 0.297449 MAX 0.319032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71569.3 LOAD: AVG 0.297449 MAX 0.319032 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71569.3 LOAD: AVG 0.297449 MAX 0.313414 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71569.3 LDB: =============== DONE WITH MIGRATION ================ 71569.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49410000 WRITING COORDINATES TO RESTART FILE AT STEP 49410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49410000 -84.125 -268.231 -315.793 -268.231 -179.941 -434.927 -315.793 -434.927 -130.116 GPRESSURE: 49410000 -61.8455 -184.286 -382.648 -247.622 -436.141 -358.045 -186.378 -311.2 91.8509 PRESSAVG: 49410000 94.4155 -70.3462 -46.2039 -70.3462 -44.7546 -21.7831 -46.2039 -21.7831 29.8697 GPRESSAVG: 49410000 92.2611 -68.4591 -46.6334 -70.8911 -44.8993 -21.4042 -46.8859 -22.0301 29.885 TIMING: 49410000 CPU: 71567.6, 0.00846226/step Wall: 71567.6, 0.00846226/step, 1.38687 hours remaining, 3852.460938 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: 49410000 1825.9221 10455.3732 6887.5742 95.0755 -67806.8267 -491.0987 0.0000 0.0000 22135.0673 -26898.9131 312.8018 -49033.9804 -26726.9553 311.4645 -131.3940 -135.3784 312911.9937 26.5102 25.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49410000 PRESSURE: 49410500 -162.37 196.069 282.618 196.069 -275.383 302.745 282.618 302.745 131.151 GPRESSURE: 49410500 -90.4367 193.79 197.457 327.106 -304.75 228.367 -138.331 338.851 199.487 PRESSAVG: 49410500 -42.8247 9.79103 42.9235 9.79103 46.6379 1.0854 42.9235 1.0854 36.8768 GPRESSAVG: 49410500 -42.8779 11.6301 42.7417 8.03562 47.2284 1.42616 42.6141 -0.9649 37.9107 TIMING: 49410500 CPU: 71571.8, 0.00837724/step Wall: 71571.8, 0.00837724/step, 1.37177 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49410500 1856.2304 10327.3667 6896.5346 93.2551 -67568.1073 -628.9342 0.0000 0.0000 21996.3978 -27027.2569 310.8422 -49023.6547 -26833.6861 310.5256 -102.2007 -65.2332 313035.6096 13.5633 14.0871 PRESSURE: 49411000 -334.702 -181.217 222.376 -181.217 -848.605 224.502 222.376 224.502 -520.641 GPRESSURE: 49411000 -279.961 -88.4194 99.7151 57.6248 -850.53 297.438 50.2575 398.156 -546.257 PRESSAVG: 49411000 24.3096 59.8105 75.0596 59.8105 -45.4257 2.23335 75.0596 2.23335 -4.05283 GPRESSAVG: 49411000 25.7825 55.3275 75.3716 60.2237 -46.2973 3.00409 75.0509 3.79532 -4.76599 TIMING: 49411000 CPU: 71576, 0.00837178/step Wall: 71576, 0.00837178/step, 1.36972 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49411000 1864.1370 10427.6389 6886.3395 78.8119 -67686.8212 -821.7650 0.0000 0.0000 21943.4590 -27308.1998 310.0941 -49251.6589 -27140.8072 310.4728 -567.9827 -558.9160 311561.4625 -8.3897 -8.4269 PRESSURE: 49411500 -603.938 176.756 131.164 176.756 -100.383 -217.367 131.164 -217.367 -848.727 GPRESSURE: 49411500 -493.195 259.376 82.7482 261.334 -266.608 -212.729 269.565 -246.751 -704.314 PRESSAVG: 49411500 -27.4827 38.6872 0.276562 38.6872 20.0073 7.66661 0.276562 7.66661 30.492 GPRESSAVG: 49411500 -29.7631 39.3592 0.494492 38.2467 21.9429 8.16917 0.413604 7.80377 29.8737 TIMING: 49411500 CPU: 71580.2, 0.00842455/step Wall: 71580.2, 0.00842455/step, 1.37718 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49411500 1875.9806 10352.8629 6911.1476 85.2289 -67655.6760 -766.3669 0.0000 0.0000 21903.7497 -27293.0734 309.5329 -49196.8231 -27129.3335 309.3773 -517.6826 -488.0390 311514.2773 7.6722 7.3512 LDB: ============= START OF LOAD BALANCING ============== 71582.4 LDB: ============== END OF LOAD BALANCING =============== 71582.4 LDB: =============== DONE WITH MIGRATION ================ 71582.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71582.8 LDB: Largest compute 3186 load 0.036787 is 12.4% of average load 0.296307 LDB: Average compute 0.010199 is 3.4% of average load 0.296307 LDB: TIME 71582.8 LOAD: AVG 0.296307 MAX 0.322664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71582.8 LOAD: AVG 0.296307 MAX 0.322664 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71582.8 LOAD: AVG 0.296307 MAX 0.312506 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71582.8 LDB: =============== DONE WITH MIGRATION ================ 71582.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49412000 -167.741 15.2645 -248.059 15.2645 -722.758 -139.576 -248.059 -139.576 -488.19 GPRESSURE: 49412000 -233.582 10.8483 -102.803 -51.7059 -625.949 -158.832 -232.419 62.1166 -482.363 PRESSAVG: 49412000 -36.8663 92.5871 -14.2724 92.5871 38.9066 21.7256 -14.2724 21.7256 -2.35734 GPRESSAVG: 49412000 -37.0027 90.8909 -15.0483 92.9068 40.8184 22.7213 -12.635 21.4828 -3.79218 TIMING: 49412000 CPU: 71584.4, 0.00844592/step Wall: 71584.4, 0.00844592/step, 1.3795 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49412000 1914.5469 10394.4921 6849.5427 81.8081 -67616.7694 -645.6970 0.0000 0.0000 21661.7970 -27360.2796 306.1138 -49022.0766 -27193.6557 310.0936 -459.5632 -447.2982 311884.3877 -0.1057 0.0078 PRESSURE: 49412500 -164.888 115.035 178.513 115.035 -157.989 -59.9127 178.513 -59.9127 -342.791 GPRESSURE: 49412500 -212.547 95.0264 111.534 19.1145 -140.929 52.7574 82.1396 7.65526 -341.714 PRESSAVG: 49412500 -30.2544 80.5617 1.69016 80.5617 56.4514 -49.4553 1.69016 -49.4553 -29.8358 GPRESSAVG: 49412500 -30.2975 81.4074 0.0127902 79.8144 57.5318 -49.8022 1.36512 -51.1983 -29.5307 TIMING: 49412500 CPU: 71588.6, 0.00843515/step Wall: 71588.6, 0.00843515/step, 1.37657 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49412500 1881.2108 10398.3131 6929.0824 68.7910 -67484.3068 -647.3693 0.0000 0.0000 21839.6697 -27014.6092 308.6274 -48854.2789 -26856.9265 310.1778 -221.8893 -231.7297 311313.1512 -1.2129 -0.7655 PRESSURE: 49413000 21.033 -139.268 32.3925 -139.268 551.895 331.861 32.3925 331.861 -433.152 GPRESSURE: 49413000 257.026 -81.8908 -182.768 -173.421 480.896 289.759 31.7076 351.686 -539.573 PRESSAVG: 49413000 -12.758 20.9644 29.1415 20.9644 -39.8166 -19.0475 29.1415 -19.0475 31.3941 GPRESSAVG: 49413000 -12.8847 21.4759 30.5592 19.7868 -39.2455 -19.3393 28.9456 -21.048 32.0814 TIMING: 49413000 CPU: 71592.8, 0.00839519/step Wall: 71592.8, 0.00839519/step, 1.36888 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49413000 1839.0737 10274.5322 6862.0824 82.3924 -67508.7863 -728.0531 0.0000 0.0000 21951.3011 -27227.4577 310.2049 -49178.7588 -27054.4057 310.0085 46.5919 66.1163 311992.7170 -7.0602 -6.6829 LDB: ============= START OF LOAD BALANCING ============== 71595.9 LDB: ============== END OF LOAD BALANCING =============== 71595.9 LDB: =============== DONE WITH MIGRATION ================ 71595.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71596.2 LDB: Largest compute 1114 load 0.036840 is 12.4% of average load 0.297310 LDB: Average compute 0.010207 is 3.4% of average load 0.297310 LDB: TIME 71596.2 LOAD: AVG 0.29731 MAX 0.326724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71596.2 LOAD: AVG 0.29731 MAX 0.326724 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71596.2 LOAD: AVG 0.29731 MAX 0.312639 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71596.2 LDB: =============== DONE WITH MIGRATION ================ 71596.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49413500 -251.044 62.486 -640.665 62.486 -139.046 158.262 -640.665 158.262 237.679 GPRESSURE: 49413500 -200.504 41.0645 -746.894 37.9508 53.7068 -0.795195 -469.097 -118.258 103.58 PRESSAVG: 49413500 22.2293 13.624 -19.1841 13.624 -48.4486 -81.9788 -19.1841 -81.9788 -5.27842 GPRESSAVG: 49413500 21.3803 13.1966 -19.575 12.3357 -50.7494 -81.7653 -17.9015 -81.7823 -5.1667 TIMING: 49413500 CPU: 71597, 0.00841001/step Wall: 71597, 0.00841001/step, 1.37013 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49413500 1869.5294 10406.6229 6828.6919 81.4420 -67745.8668 -525.7100 0.0000 0.0000 21811.1124 -27274.1781 308.2238 -49085.2904 -27100.9407 309.6261 -50.8037 -14.4058 310573.5944 -10.4992 -11.5119 PRESSURE: 49414000 -248.742 236.039 -21.5319 236.039 65.3498 625.441 -21.5319 625.441 866.406 GPRESSURE: 49414000 -195.779 389.271 223.797 381.041 102.386 654.924 -99.3617 661.822 842.143 PRESSAVG: 49414000 17.9582 81.7542 79.3635 81.7542 -52.1389 48.6713 79.3635 48.6713 44.1609 GPRESSAVG: 49414000 18.5849 82.4968 80.7374 80.5175 -51.3331 48.2498 79.2956 49.1895 45.4953 TIMING: 49414000 CPU: 71601.2, 0.00837698/step Wall: 71601.2, 0.00837698/step, 1.36359 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49414000 1798.3209 10356.5986 6858.7725 84.7763 -68021.4898 -444.1800 0.0000 0.0000 21990.1684 -27377.0331 310.7542 -49367.2015 -27202.1315 309.7487 227.6712 249.5833 311187.2981 3.3267 4.2491 PRESSURE: 49414500 -366.225 -45.3591 -261.725 -45.3591 382.746 -74.828 -261.725 -74.828 -232.757 GPRESSURE: 49414500 -338.012 221.821 -184.261 -55.6505 393.72 -110.937 -328.807 -198.838 -316.025 PRESSAVG: 49414500 6.70241 30.9409 101.683 30.9409 11.6718 23.1382 101.683 23.1382 -27.629 GPRESSAVG: 49414500 5.7218 30.0322 100.608 30.4885 11.0486 23.6621 100.972 22.3085 -28.3968 TIMING: 49414500 CPU: 71605.4, 0.00841272/step Wall: 71605.4, 0.00841272/step, 1.36824 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49414500 1872.7286 10341.0365 6827.9998 82.2828 -67918.2566 -475.6060 0.0000 0.0000 21706.2128 -27563.6022 306.7415 -49269.8150 -27397.0017 307.9840 -72.0788 -86.7724 312568.2473 -3.0849 -3.8755 LDB: ============= START OF LOAD BALANCING ============== 71609.3 LDB: ============== END OF LOAD BALANCING =============== 71609.3 LDB: =============== DONE WITH MIGRATION ================ 71609.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71609.7 LDB: Largest compute 2950 load 0.038592 is 13.0% of average load 0.297855 LDB: Average compute 0.010202 is 3.4% of average load 0.297855 LDB: TIME 71609.7 LOAD: AVG 0.297855 MAX 0.325125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71609.7 LOAD: AVG 0.297855 MAX 0.325125 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71609.7 LOAD: AVG 0.297855 MAX 0.314147 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71609.7 LDB: =============== DONE WITH MIGRATION ================ 71609.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49415000 WRITING COORDINATES TO RESTART FILE AT STEP 49415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49415000 -564.855 110.293 -11.2022 110.293 45.7337 -70.1755 -11.2022 -70.1755 253.733 GPRESSURE: 49415000 -559.236 183.112 -30.5456 28.2172 47.5214 -99.1182 24.7277 -48.3335 327.83 PRESSAVG: 49415000 -67.3383 46.0773 -62.5835 46.0773 79.8946 64.5127 -62.5835 64.5127 -19.6646 GPRESSAVG: 49415000 -69.5524 47.2958 -60.9687 46.4579 82.5438 64.3744 -62.8524 63.914 -19.6092 TIMING: 49415000 CPU: 71609.7, 0.00858518/step Wall: 71609.7, 0.00858518/step, 1.39509 hours remaining, 3852.460938 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: 49415000 1865.2636 10323.2805 6913.2587 88.5849 -67774.4031 -639.4940 0.0000 0.0000 21958.1954 -27265.3140 310.3023 -49223.5094 -27082.5507 309.2624 -88.4627 -61.2947 310978.4777 -2.3694 -2.2059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49415000 PRESSURE: 49415500 494.2 -125.936 232.866 -125.936 537.966 76.8231 232.866 76.8231 1284.13 GPRESSURE: 49415500 552.983 -64.1306 365.943 -5.94081 553.27 96.3957 -32.0176 -67.5863 1251.59 PRESSAVG: 49415500 -36.9333 -6.34459 12.9238 -6.34459 -10.0201 49.7401 12.9238 49.7401 16.7689 GPRESSAVG: 49415500 -35.037 -4.95211 14.2219 -8.14401 -10.8586 49.2413 12.2814 50.0369 17.5178 TIMING: 49415500 CPU: 71613.9, 0.00840871/step Wall: 71613.9, 0.00840871/step, 1.36525 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49415500 1855.8747 10518.1092 6891.5014 81.1656 -67608.9778 -678.6631 0.0000 0.0000 21979.4751 -26961.5150 310.6031 -48940.9900 -26783.8269 310.5203 772.0991 785.9469 310904.9543 -10.0615 -9.4593 PRESSURE: 49416000 -121.003 29.8389 211.71 29.8389 -667.246 -87.247 211.71 -87.247 281.344 GPRESSURE: 49416000 0.334114 -226.199 132.021 202.812 -581.966 120.634 226.506 -331.776 149.795 PRESSAVG: 49416000 -60.77 34.5637 -35.7203 34.5637 55.1305 59.7893 -35.7203 59.7893 19.8523 GPRESSAVG: 49416000 -58.8182 32.44 -35.8023 36.2607 55.2794 58.32 -35.2198 59.2185 21.1476 TIMING: 49416000 CPU: 71618.1, 0.00841364/step Wall: 71618.1, 0.00841364/step, 1.36488 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49416000 1901.8410 10367.7073 6907.4858 78.6583 -67542.1003 -673.3389 0.0000 0.0000 21874.0702 -27085.6766 309.1135 -48959.7468 -26919.2341 311.0041 -168.9684 -143.9456 311753.6804 4.7376 5.8696 LDB: ============= START OF LOAD BALANCING ============== 71622.9 LDB: ============== END OF LOAD BALANCING =============== 71622.9 LDB: =============== DONE WITH MIGRATION ================ 71622.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71623.2 LDB: Largest compute 952 load 0.037895 is 12.7% of average load 0.297253 LDB: Average compute 0.010206 is 3.4% of average load 0.297253 LDB: TIME 71623.2 LOAD: AVG 0.297253 MAX 0.321263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71623.2 LOAD: AVG 0.297253 MAX 0.321263 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71623.2 LOAD: AVG 0.297253 MAX 0.31334 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71623.2 LDB: =============== DONE WITH MIGRATION ================ 71623.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49416500 280.594 -203.261 299.657 -203.261 -313.551 -139.785 299.657 -139.785 -28.1424 GPRESSURE: 49416500 350.407 -317.281 290.612 -121.846 -162.515 -66.0778 50.8565 -212.123 -127.644 PRESSAVG: 49416500 6.1942 -23.8574 -58.9415 -23.8574 -9.96789 67.6934 -58.9415 67.6934 -27.9597 GPRESSAVG: 49416500 7.04951 -22.9782 -57.4586 -23.8936 -9.7707 67.0857 -59.6402 68.3541 -27.7431 TIMING: 49416500 CPU: 71622.3, 0.00838672/step Wall: 71622.3, 0.00838672/step, 1.35935 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49416500 1815.0869 10374.1262 6846.4340 78.2307 -67501.9603 -742.7417 0.0000 0.0000 21923.0683 -27207.7558 309.8059 -49130.8241 -27029.6439 310.3312 -20.3665 20.0824 312121.0525 -10.5778 -10.1548 PRESSURE: 49417000 -78.7146 -281.916 -137.438 -281.916 112.529 -58.2284 -137.438 -58.2284 350.926 GPRESSURE: 49417000 -22.2786 -96.3798 -393.219 -211.023 -24.7556 -160.696 -114.206 48.5257 510.591 PRESSAVG: 49417000 -55.8187 -17.4175 -74.5676 -17.4175 53.7454 -13.5184 -74.5676 -13.5184 15.9927 GPRESSAVG: 49417000 -54.5412 -16.9834 -76.5758 -17.4774 51.7975 -13.3876 -75.4988 -15.6709 14.7393 TIMING: 49417000 CPU: 71626.5, 0.008405/step Wall: 71626.5, 0.008405/step, 1.36114 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49417000 1846.5698 10330.2198 6916.7408 93.3575 -67576.4983 -651.2020 0.0000 0.0000 21710.4612 -27330.3512 306.8015 -49040.8125 -27166.3700 309.2036 128.2466 154.5188 312347.8450 4.6398 3.9985 PRESSURE: 49417500 -315.02 248.861 127.123 248.861 99.5331 363.63 127.123 363.63 153.152 GPRESSURE: 49417500 -201.972 338.576 181.632 349.767 158.833 398.365 191.844 467.431 71.1411 PRESSAVG: 49417500 -37.6862 60.0388 6.92667 60.0388 30.5655 43.5581 6.92667 43.5581 -7.93427 GPRESSAVG: 49417500 -37.2122 60.6842 7.46299 61.7519 29.4209 42.8771 8.01678 43.4586 -7.90224 TIMING: 49417500 CPU: 71630.7, 0.00839133/step Wall: 71630.7, 0.00839133/step, 1.35776 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49417500 1913.3455 10374.4805 6896.1295 86.4966 -67840.3272 -452.0758 0.0000 0.0000 21912.3652 -27109.5857 309.6547 -49021.9509 -26941.0086 309.5177 -20.7783 9.3342 311848.8319 -5.0183 -5.2312 LDB: ============= START OF LOAD BALANCING ============== 71636.3 LDB: ============== END OF LOAD BALANCING =============== 71636.3 LDB: =============== DONE WITH MIGRATION ================ 71636.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71636.6 LDB: Largest compute 2950 load 0.042581 is 14.4% of average load 0.296633 LDB: Average compute 0.010206 is 3.4% of average load 0.296633 LDB: TIME 71636.7 LOAD: AVG 0.296633 MAX 0.318105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71636.7 LOAD: AVG 0.296633 MAX 0.318105 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71636.7 LOAD: AVG 0.296633 MAX 0.312033 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71636.7 LDB: =============== DONE WITH MIGRATION ================ 71636.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49418000 -22.1696 -187.853 225.273 -187.853 -410.123 -258.405 225.273 -258.405 -570.576 GPRESSURE: 49418000 -106.703 -114.971 105.815 -397.176 -314.336 -135.124 299.85 -220.19 -509.505 PRESSAVG: 49418000 -32.7347 52.1016 44.3927 52.1016 -4.96926 16.8443 44.3927 16.8443 4.51227 GPRESSAVG: 49418000 -34.0782 53.2458 44.8667 53.2526 -3.23374 16.4456 46.6663 15.9669 3.37361 TIMING: 49418000 CPU: 71634.9, 0.00842396/step Wall: 71634.9, 0.00842396/step, 1.36187 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49418000 1830.6621 10366.0904 6876.5412 87.2568 -67568.0819 -730.1795 0.0000 0.0000 21901.3859 -27236.3249 309.4995 -49137.7108 -27065.4087 310.5813 -334.2896 -310.1814 310691.2803 -11.0639 -11.3128 PRESSURE: 49418500 -124.019 440.378 269.614 440.378 311.29 -35.9535 269.614 -35.9535 -84.007 GPRESSURE: 49418500 -101.539 251.464 279.463 317.427 274.111 -49.9884 369.341 170.011 32.3287 PRESSAVG: 49418500 43.8986 36.702 30.1058 36.702 -16.8826 58.9808 30.1058 58.9808 3.60457 GPRESSAVG: 49418500 42.1425 35.8103 30.8207 35.871 -16.629 57.2871 28.4789 58.8307 3.369 TIMING: 49418500 CPU: 71639.1, 0.00843123/step Wall: 71639.1, 0.00843123/step, 1.36188 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49418500 1947.8271 10271.3579 6887.5092 90.5232 -67655.8970 -709.6316 0.0000 0.0000 22050.6110 -27117.7002 311.6083 -49168.3112 -26944.9207 310.3932 34.4213 68.3002 310813.7295 10.2068 9.6275 PRESSURE: 49419000 560.562 -111.792 310.94 -111.792 -201.045 -182.037 310.94 -182.037 444.087 GPRESSURE: 49419000 573.865 -46.4056 327.827 -33.347 -220.75 -234.779 248.688 -217.921 487.166 PRESSAVG: 49419000 -31.9698 82.347 -43.1612 82.347 26.1919 -16.301 -43.1612 -16.301 3.58348 GPRESSAVG: 49419000 -32.0236 84.2676 -42.8313 81.6647 25.12 -14.7795 -42.2138 -15.8189 2.36652 TIMING: 49419000 CPU: 71643.4, 0.0084389/step Wall: 71643.4, 0.0084389/step, 1.36195 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49419000 1845.6232 10389.9860 6865.8805 100.4372 -67868.7357 -450.3295 0.0000 0.0000 22128.8443 -26988.2941 312.7139 -49117.1384 -26821.4503 311.1980 267.8679 280.0935 310425.3350 -0.7315 -1.5124 PRESSURE: 49419500 76.8383 -216.469 19.4484 -216.469 855.011 -249.401 19.4484 -249.401 51.7448 GPRESSURE: 49419500 -19.6574 194.884 -37.6199 -313.471 880.72 -251.788 57.8817 -388.909 29.1731 PRESSAVG: 49419500 -45.8468 61.2751 30.7629 61.2751 18.1984 -69.1125 30.7629 -69.1125 -19.763 GPRESSAVG: 49419500 -46.6778 61.4397 29.7028 60.7549 19.6709 -69.5585 31.1857 -68.26 -18.5948 TIMING: 49419500 CPU: 71647.6, 0.00842696/step Wall: 71647.6, 0.00842696/step, 1.35885 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49419500 1875.9097 10521.3283 6913.4582 89.1278 -67744.6851 -645.0572 0.0000 0.0000 22102.4630 -26887.4553 312.3411 -48989.9183 -26715.7491 312.0497 327.8647 296.7451 312569.5937 -15.8038 -15.2006 LDB: ============= START OF LOAD BALANCING ============== 71649.8 LDB: ============== END OF LOAD BALANCING =============== 71649.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71649.8 LDB: ============= START OF LOAD BALANCING ============== 71650.2 LDB: Largest compute 952 load 0.039364 is 13.2% of average load 0.297538 LDB: Average compute 0.010197 is 3.4% of average load 0.297538 LDB: TIME 71650.2 LOAD: AVG 0.297538 MAX 0.321476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71650.2 LOAD: AVG 0.297538 MAX 0.321476 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71650.2 LOAD: AVG 0.297538 MAX 0.31341 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71650.2 LDB: =============== DONE WITH MIGRATION ================ 71650.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49420000 WRITING COORDINATES TO RESTART FILE AT STEP 49420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49420000 -514.604 -183.233 337.027 -183.233 -172.288 -19.6305 337.027 -19.6305 -63.797 GPRESSURE: 49420000 -386.01 123.558 369.148 -19.5779 -233.58 -87.1437 534.408 -20.9027 -54.4729 PRESSAVG: 49420000 -32.9296 40.4317 45.8369 40.4317 15.4648 9.7563 45.8369 9.7563 -10.172 GPRESSAVG: 49420000 -31.1427 39.9379 44.4585 42.3553 16.2043 9.05288 43.9616 10.4313 -10.7617 TIMING: 49420000 CPU: 71651.8, 0.00843782/step Wall: 71651.8, 0.00843782/step, 1.35943 hours remaining, 3852.460938 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: 49420000 1955.5628 10390.2049 6875.5166 73.8743 -67795.7809 -600.9381 0.0000 0.0000 22033.5746 -27067.9857 311.3676 -49101.5604 -26880.2835 311.2172 -250.2299 -224.6875 311398.6907 -9.2123 -8.5667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49420000 PRESSURE: 49420500 102.428 66.3947 -89.8855 66.3947 -405.247 64.6286 -89.8855 64.6286 530.907 GPRESSURE: 49420500 42.2438 113.042 -30.9708 105.901 -249.406 136.145 -116.388 235.125 484.264 PRESSAVG: 49420500 -25.9474 21.954 23.7082 21.954 30.1657 2.74948 23.7082 2.74948 -55.1641 GPRESSAVG: 49420500 -26.7279 21.2415 23.0083 21.3917 31.0008 2.18115 23.981 0.113377 -54.3843 TIMING: 49420500 CPU: 71656, 0.00847666/step Wall: 71656, 0.00847666/step, 1.36451 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49420500 1870.8990 10396.2995 6864.1905 80.8687 -67537.7988 -611.8317 0.0000 0.0000 22047.8073 -26889.5656 311.5687 -48937.3729 -26715.6752 311.4386 76.0293 92.3674 312825.9092 -16.9820 -16.7038 PRESSURE: 49421000 -212.301 110.304 -291.175 110.304 36.2248 355.594 -291.175 355.594 -562.247 GPRESSURE: 49421000 -191.466 134.959 -6.0752 274.01 -35.0017 399.673 -118.662 156.871 -391.972 PRESSAVG: 49421000 32.7365 31.3997 -45.5727 31.3997 -30.8718 28.7459 -45.5727 28.7459 -38.3034 GPRESSAVG: 49421000 31.7979 31.2166 -45.7444 30.0698 -30.7762 27.9109 -44.3738 30.1119 -38.2 TIMING: 49421000 CPU: 71660.2, 0.00839124/step Wall: 71660.2, 0.00839124/step, 1.34959 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49421000 1900.1517 10345.6347 6886.1832 96.6439 -67439.9457 -718.9833 0.0000 0.0000 22082.1705 -26848.1449 312.0543 -48930.3154 -26673.0613 311.9954 -246.1078 -206.1464 313439.8184 -12.1462 -12.3928 LDB: ============= START OF LOAD BALANCING ============== 71663.3 LDB: ============== END OF LOAD BALANCING =============== 71663.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71663.3 LDB: ============= START OF LOAD BALANCING ============== 71663.6 LDB: Largest compute 952 load 0.040190 is 13.6% of average load 0.296072 LDB: Average compute 0.010148 is 3.4% of average load 0.296072 LDB: TIME 71663.6 LOAD: AVG 0.296072 MAX 0.317285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71663.6 LOAD: AVG 0.296072 MAX 0.317285 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71663.6 LOAD: AVG 0.296072 MAX 0.312147 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71663.7 LDB: =============== DONE WITH MIGRATION ================ 71663.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49421500 -76.8516 -187.773 484.575 -187.773 -293.272 -333.321 484.575 -333.321 836.24 GPRESSURE: 49421500 148.982 32.7745 529.662 -159.722 -269.338 -259.096 311.359 -219.719 683.913 PRESSAVG: 49421500 30.36 41.9024 -41.7047 41.9024 1.22421 -21.3971 -41.7047 -21.3971 9.90712 GPRESSAVG: 49421500 32.718 42.1687 -43.611 41.4742 0.767684 -22.5927 -42.417 -19.7846 8.10121 TIMING: 49421500 CPU: 71664.4, 0.00838266/step Wall: 71664.4, 0.00838266/step, 1.34705 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49421500 1770.7567 10436.2182 6845.6744 87.8181 -67611.0168 -594.6926 0.0000 0.0000 22210.7850 -26854.4571 313.8718 -49065.2421 -26673.1348 311.7241 155.3721 187.8523 311852.6304 13.8305 13.8623 PRESSURE: 49422000 174.066 115.264 -245.938 115.264 310.142 -152.751 -245.938 -152.751 -23.6143 GPRESSURE: 49422000 179.431 130.99 -399.048 16.6941 437.555 -217.725 -189.44 -332.743 -58.1614 PRESSAVG: 49422000 -39.9581 -25.3345 -2.8926 -25.3345 -20.3142 13.3918 -2.8926 13.3918 -3.32707 GPRESSAVG: 49422000 -40.3797 -24.7541 -2.40894 -27.2933 -20.0364 14.3603 -0.753676 11.006 -3.71162 TIMING: 49422000 CPU: 71668.6, 0.00836122/step Wall: 71668.6, 0.00836122/step, 1.34244 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49422000 1862.9868 10488.6551 6804.0788 81.1977 -67441.4151 -501.0258 0.0000 0.0000 21995.7889 -26709.7335 310.8336 -48705.5225 -26536.5983 312.4797 153.5314 186.2750 312141.2918 -21.1998 -21.3759 PRESSURE: 49422500 619.242 131.403 -298.308 131.403 129.805 199.623 -298.308 199.623 -84.7132 GPRESSURE: 49422500 694.131 138.665 -301.859 164.264 184.44 281.83 -350.46 281.409 -173.985 PRESSAVG: 49422500 -32.9856 9.60684 -15.5856 9.60684 53.2151 55.8808 -15.5856 55.8808 -0.850885 GPRESSAVG: 49422500 -33.0779 9.61774 -15.1879 10.364 52.3516 57.7862 -14.761 54.7654 -1.88161 TIMING: 49422500 CPU: 71672.8, 0.008467/step Wall: 71672.8, 0.008467/step, 1.35825 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49422500 1911.5354 10494.8649 6829.8310 76.5063 -67841.6374 -346.3501 0.0000 0.0000 22162.2558 -26712.9941 313.1860 -48875.2499 -26537.2293 311.9861 221.4448 234.8620 312065.3841 6.4595 5.7974 LDB: ============= START OF LOAD BALANCING ============== 71676.8 LDB: ============== END OF LOAD BALANCING =============== 71676.8 LDB: =============== DONE WITH MIGRATION ================ 71676.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71677.1 LDB: Largest compute 952 load 0.039216 is 13.2% of average load 0.297154 LDB: Average compute 0.010183 is 3.4% of average load 0.297154 LDB: TIME 71677.1 LOAD: AVG 0.297154 MAX 0.320374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71677.1 LOAD: AVG 0.297154 MAX 0.320374 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71677.1 LOAD: AVG 0.297154 MAX 0.313339 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71677.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71677.1 PRESSURE: 49423000 803.124 229.325 -73.9863 229.325 -288.426 174.946 -73.9863 174.946 259.435 GPRESSURE: 49423000 749.457 293.923 -17.6866 185.731 -198.305 179.825 30.7108 91.8773 290.164 PRESSAVG: 49423000 -90.5268 75.027 47.9297 75.027 54.2383 8.33984 47.9297 8.33984 13.5966 GPRESSAVG: 49423000 -92.2606 72.5854 48.383 75.3786 55.3276 6.15677 46.7222 10.579 13.8615 TIMING: 49423000 CPU: 71677.1, 0.00842295/step Wall: 71677.1, 0.00842295/step, 1.35001 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49423000 1830.6419 10486.8361 6884.3614 88.7856 -67514.9909 -696.1989 0.0000 0.0000 22061.5317 -26859.0331 311.7626 -48920.5648 -26688.5271 312.5972 258.0445 280.4387 312452.1412 -7.5639 -7.6905 PRESSURE: 49423500 272.88 248.048 239.045 248.048 -94.6643 416.949 239.045 416.949 6.62727 GPRESSURE: 49423500 79.0795 247.225 165.756 264.659 37.997 337.187 107.943 257.683 146.793 PRESSAVG: 49423500 -34.692 106.583 -2.6538 106.583 48.5504 -19.4452 -2.6538 -19.4452 -9.76834 GPRESSAVG: 49423500 -34.4936 106.845 -1.36715 108.241 49.2554 -17.4867 -4.89316 -18.7067 -8.17788 TIMING: 49423500 CPU: 71681.2, 0.00839622/step Wall: 71681.2, 0.00839622/step, 1.34456 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49423500 1861.8888 10343.3250 6842.2355 83.7792 -67505.2030 -637.2022 0.0000 0.0000 21965.4416 -27045.7349 310.4047 -49011.1766 -26866.5259 311.7998 61.6142 87.9565 311356.9788 1.3633 2.1947 PRESSURE: 49424000 556.961 131.969 -546.262 131.969 110.5 -432.561 -546.262 -432.561 202.785 GPRESSURE: 49424000 464.413 210.758 -835.026 162.198 182.373 -528.387 -347.789 -323.844 308.619 PRESSAVG: 49424000 -33.1136 134.35 -12.1845 134.35 22.7642 -7.15909 -12.1845 -7.15909 2.29422 GPRESSAVG: 49424000 -31.1666 133.579 -13.9818 134.463 23.5396 -5.89549 -10.8449 -7.81562 2.793 TIMING: 49424000 CPU: 71685.4, 0.00837308/step Wall: 71685.4, 0.00837308/step, 1.33969 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49424000 1897.5278 10375.1688 6881.6726 92.0025 -67573.4875 -559.7077 0.0000 0.0000 22007.6669 -26879.1566 311.0015 -48886.8235 -26709.3526 310.8549 290.0822 318.4685 312053.2176 -2.6850 -1.6113 LDB: ============= START OF LOAD BALANCING ============== 71690.2 LDB: ============== END OF LOAD BALANCING =============== 71690.2 LDB: =============== DONE WITH MIGRATION ================ 71690.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71690.5 LDB: Largest compute 2936 load 0.040982 is 13.8% of average load 0.296497 LDB: Average compute 0.010177 is 3.4% of average load 0.296497 LDB: TIME 71690.5 LOAD: AVG 0.296497 MAX 0.316345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71690.5 LOAD: AVG 0.296497 MAX 0.316345 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71690.5 LOAD: AVG 0.296497 MAX 0.311554 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71690.5 LDB: =============== DONE WITH MIGRATION ================ 71690.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49424500 386.461 32.8753 -219.089 32.8753 258.25 87.9879 -219.089 87.9879 211.016 GPRESSURE: 49424500 424.284 12.3988 -219.257 -25.6005 384.281 85.2433 -194.784 64.3671 63.4482 PRESSAVG: 49424500 39.5849 71.1716 35.4072 71.1716 -54.9143 -17.5292 35.4072 -17.5292 5.05641 GPRESSAVG: 49424500 38.1541 70.7345 35.8174 71.724 -54.9901 -16.4675 35.0608 -19.9839 3.28354 TIMING: 49424500 CPU: 71689.6, 0.00842527/step Wall: 71689.6, 0.00842527/step, 1.34687 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49424500 1803.5518 10406.3650 6843.5553 79.9021 -67777.8749 -516.9983 0.0000 0.0000 21778.3497 -27383.1494 307.7609 -49161.4991 -27227.4337 309.8861 285.2423 290.6708 310630.0388 -3.4243 -4.5175 WRITING COORDINATES TO DCD FILE AT STEP 49425000 WRITING COORDINATES TO RESTART FILE AT STEP 49425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49425000 453.076 -49.863 -159.842 -49.863 336.165 71.3011 -159.842 71.3011 519.892 GPRESSURE: 49425000 656.397 160.294 -156.817 42.8114 172.355 111.549 -40.1603 92.4819 569.317 PRESSAVG: 49425000 14.4791 62.8637 -9.83426 62.8637 -16.7561 -7.3697 -9.83426 -7.3697 18.323 GPRESSAVG: 49425000 15.3708 65.799 -9.66869 60.1527 -16.6035 -8.70696 -10.7216 -7.63658 18.8586 TIMING: 49425000 CPU: 71693.8, 0.008359/step Wall: 71693.8, 0.008359/step, 1.33512 hours remaining, 3852.460938 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: 49425000 1853.1107 10334.6122 6865.8416 82.2530 -67502.8835 -621.2091 0.0000 0.0000 22155.4868 -26832.7883 313.0904 -48988.2752 -26674.4480 310.3046 436.3779 466.0230 312434.0239 5.3487 5.8753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49425000 PRESSURE: 49425500 467.929 274.14 303.137 274.14 -71.7327 187.725 303.137 187.725 -295.704 GPRESSURE: 49425500 541.818 310.715 331.532 253.862 -51.097 114.092 165.18 162.455 -280.336 PRESSAVG: 49425500 0.330827 77.5757 47.022 77.5757 -34.4828 7.68808 47.022 7.68808 11.9036 GPRESSAVG: 49425500 -3.58181 77.3541 46.1307 79.4382 -35.2277 6.80818 45.2743 7.55627 13.1812 TIMING: 49425500 CPU: 71698, 0.00837305/step Wall: 71698, 0.00837305/step, 1.3362 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49425500 1888.3122 10398.2401 6825.7301 95.2878 -67413.9390 -812.7923 0.0000 0.0000 22155.0259 -26864.1353 313.0839 -49019.1612 -26690.9589 312.2046 33.4975 70.1281 312025.0158 -7.4161 -8.5428 LDB: ============= START OF LOAD BALANCING ============== 71703.6 LDB: ============== END OF LOAD BALANCING =============== 71703.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71703.6 LDB: ============= START OF LOAD BALANCING ============== 71704 LDB: Largest compute 131 load 0.040275 is 13.5% of average load 0.298388 LDB: Average compute 0.010218 is 3.4% of average load 0.298388 LDB: TIME 71704 LOAD: AVG 0.298388 MAX 0.322987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71704 LOAD: AVG 0.298388 MAX 0.322987 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71704 LOAD: AVG 0.298388 MAX 0.314622 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71704 LDB: =============== DONE WITH MIGRATION ================ 71704 Info: useSync: 1 useProxySync: 0 PRESSURE: 49426000 -193.219 -68.883 -142.329 -68.883 316.479 -14.0617 -142.329 -14.0617 125.809 GPRESSURE: 49426000 -213.623 32.0768 -196.491 -70.3749 528.8 -29.8731 -279.429 183.809 58.4044 PRESSAVG: 49426000 16.2914 66.8445 9.25269 66.8445 14.1063 -55.9126 9.25269 -55.9126 18.2045 GPRESSAVG: 49426000 13.7304 65.3766 8.40925 66.3397 14.6313 -56.9469 11.3322 -57.1728 17.9426 TIMING: 49426000 CPU: 71702.2, 0.00845667/step Wall: 71702.2, 0.00845667/step, 1.34837 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49426000 1878.8541 10390.8521 6835.5674 81.4584 -67504.1004 -729.6165 0.0000 0.0000 21856.6294 -27190.3554 308.8671 -49046.9849 -27025.7718 311.2435 83.0230 124.5269 311522.4482 16.2007 15.4348 PRESSURE: 49426500 264.56 -346.69 -187.138 -346.69 -245.107 -529.633 -187.138 -529.633 -180.643 GPRESSURE: 49426500 317.317 -128.686 -127.03 -426.266 -163.654 -454.333 -296.262 -439.249 -267.388 PRESSAVG: 49426500 -72.8843 20.7853 14.5912 20.7853 60.5268 -96.2185 14.5912 -96.2185 -9.26841 GPRESSAVG: 49426500 -70.9999 19.5387 15.5414 21.0111 59.2649 -96.6035 13.6796 -96.8764 -8.88887 TIMING: 49426500 CPU: 71706.4, 0.00831548/step Wall: 71706.4, 0.00831548/step, 1.3247 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49426500 1947.6271 10283.6999 6840.6796 65.2454 -67754.7244 -571.0641 0.0000 0.0000 22080.0862 -27108.4503 312.0248 -49188.5365 -26934.7179 310.9145 -53.7301 -37.9087 312617.9747 -7.2086 -6.8746 PRESSURE: 49427000 388.955 11.0842 73.9109 11.0842 -82.1761 -58.4282 73.9109 -58.4282 -152.683 GPRESSURE: 49427000 320.704 87.2886 143.821 2.20271 -82.6818 -156.385 39.854 -55.8664 -52.5284 PRESSAVG: 49427000 10.5495 0.35841 -23.5202 0.35841 -47.6587 -64.4652 -23.5202 -64.4652 -21.0781 GPRESSAVG: 49427000 10.7124 0.188224 -23.3536 0.638932 -46.0067 -63.8782 -25.4906 -63.6171 -21.2487 TIMING: 49427000 CPU: 71710.6, 0.00837317/step Wall: 71710.6, 0.00837317/step, 1.33273 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49427000 1819.7157 10500.9678 6854.6478 85.2086 -67638.6564 -558.8629 0.0000 0.0000 21803.8753 -27133.1041 308.1216 -48936.9793 -26958.7664 310.3988 51.3653 61.8311 311754.9791 -19.3958 -18.8476 PRESSURE: 49427500 203.087 159.06 121.112 159.06 -56.4555 462.598 121.112 462.598 279.154 GPRESSURE: 49427500 233.361 -77.289 -11.351 92.3976 -5.48779 348.55 -24.3729 299.858 180.776 PRESSAVG: 49427500 21.5244 22.0015 38.968 22.0015 -46.8996 2.02089 38.968 2.02089 -24.0062 GPRESSAVG: 49427500 23.7264 22.8135 38.1855 22.0319 -46.098 1.84037 40.0461 2.76948 -23.8554 TIMING: 49427500 CPU: 71714.8, 0.00844305/step Wall: 71714.8, 0.00844305/step, 1.34268 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49427500 1850.0107 10355.5251 6797.5381 95.6882 -68007.3446 -361.3922 0.0000 0.0000 21956.4944 -27313.4804 310.2783 -49269.9748 -27142.8590 309.3152 141.9284 136.2162 312316.0628 -16.4605 -15.4090 LDB: ============= START OF LOAD BALANCING ============== 71717 LDB: ============== END OF LOAD BALANCING =============== 71717 LDB: =============== DONE WITH MIGRATION ================ 71717 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71717.4 LDB: Largest compute 1466 load 0.038573 is 13.0% of average load 0.296242 LDB: Average compute 0.010169 is 3.4% of average load 0.296242 LDB: TIME 71717.4 LOAD: AVG 0.296242 MAX 0.323509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71717.4 LOAD: AVG 0.296242 MAX 0.323509 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71717.4 LOAD: AVG 0.296242 MAX 0.312264 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71717.4 LDB: =============== DONE WITH MIGRATION ================ 71717.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49428000 371.392 -28.581 4.52198 -28.581 172.936 -10.2386 4.52198 -10.2386 408.145 GPRESSURE: 49428000 266.348 84.8282 -149.777 236.655 158.355 -143.3 98.6364 73.4684 474.153 PRESSAVG: 49428000 1.4106 58.8451 27.5179 58.8451 -66.7709 -24.6553 27.5179 -24.6553 -3.0687 GPRESSAVG: 49428000 0.686855 58.6175 28.4372 58.3071 -66.7259 -23.531 28.8314 -25.6031 -1.8235 TIMING: 49428000 CPU: 71719, 0.00844688/step Wall: 71719, 0.00844688/step, 1.34212 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49428000 1949.0869 10485.0650 6830.6238 73.2188 -67713.1057 -669.6298 0.0000 0.0000 22053.7629 -26990.9780 311.6529 -49044.7409 -26818.2974 310.8243 317.4913 299.6184 312266.4363 -22.8097 -22.6208 PRESSURE: 49428500 -534.285 23.7105 117.909 23.7105 -368.785 143.01 117.909 143.01 414.334 GPRESSURE: 49428500 -408.586 -170.433 33.9222 46.0295 -283.535 183.692 35.0988 302.901 200.041 PRESSAVG: 49428500 19.2862 62.4613 -1.93727 62.4613 -10.834 -60.0898 -1.93727 -60.0898 -7.98793 GPRESSAVG: 49428500 18.2492 61.5909 -2.04147 62.5927 -11.7959 -60.8638 -3.92508 -56.146 -8.54298 TIMING: 49428500 CPU: 71723.2, 0.00838904/step Wall: 71723.2, 0.00838904/step, 1.33176 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49428500 1907.9367 10507.8259 6842.2522 86.7277 -67632.1805 -767.7050 0.0000 0.0000 21993.1595 -27061.9835 310.7964 -49055.1430 -26901.3142 311.3980 -162.9119 -164.0265 311327.7524 0.1548 -0.6966 PRESSURE: 49429000 338.562 209.402 168.704 209.402 207.479 365.709 168.704 365.709 658.118 GPRESSURE: 49429000 355.635 257.844 179.46 13.2579 342.988 330.65 9.689 40.1408 566.789 PRESSAVG: 49429000 19.6972 29.0465 77.0157 29.0465 75.1006 41.8444 77.0157 41.8444 24.8 GPRESSAVG: 49429000 21.9136 28.5607 76.8033 31.4787 74.5783 41.4251 78.0033 40.5645 25.8561 TIMING: 49429000 CPU: 71727.4, 0.00840174/step Wall: 71727.4, 0.00840174/step, 1.33261 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49429000 1899.9728 10324.8225 6834.2235 91.6844 -67937.6178 -557.0375 0.0000 0.0000 22096.9127 -27247.0393 312.2626 -49343.9520 -27065.0394 311.1054 401.3863 421.8041 311690.0701 39.8659 40.7827 LDB: ============= START OF LOAD BALANCING ============== 71730.5 LDB: ============== END OF LOAD BALANCING =============== 71730.5 LDB: =============== DONE WITH MIGRATION ================ 71730.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71730.8 LDB: Largest compute 1466 load 0.038443 is 12.9% of average load 0.297332 LDB: Average compute 0.010188 is 3.4% of average load 0.297332 LDB: TIME 71730.8 LOAD: AVG 0.297332 MAX 0.322718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71730.8 LOAD: AVG 0.297332 MAX 0.322718 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71730.9 LOAD: AVG 0.297332 MAX 0.313302 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71730.9 LDB: =============== DONE WITH MIGRATION ================ 71730.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49429500 258.3 113.959 -123.276 113.959 714.623 53.7324 -123.276 53.7324 326.927 GPRESSURE: 49429500 517.339 81.4082 -106.94 278.252 526.545 -4.67106 -66.7482 142.118 358.693 PRESSAVG: 49429500 -21.2593 65.6429 -20.36 65.6429 24.2435 21.072 -20.36 21.072 -20.221 GPRESSAVG: 49429500 -20.3601 65.7507 -21.312 64.3206 23.0562 23.3475 -20.1797 21.907 -19.9307 TIMING: 49429500 CPU: 71731.6, 0.00843557/step Wall: 71731.6, 0.00843557/step, 1.3368 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49429500 1843.7155 10274.0011 6842.3444 84.6080 -67868.7079 -525.3123 0.0000 0.0000 21937.9519 -27411.3992 310.0163 -49349.3511 -27245.8003 310.3872 433.2832 467.5256 310372.3620 -5.7456 -5.7449 WRITING COORDINATES TO DCD FILE AT STEP 49430000 WRITING COORDINATES TO RESTART FILE AT STEP 49430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49430000 634.004 156.195 -94.9876 156.195 765.428 -148.044 -94.9876 -148.044 -233.238 GPRESSURE: 49430000 541.092 43.4465 3.676 92.0695 823.346 -94.8884 -355.671 -80.2546 -107.34 PRESSAVG: 49430000 -22.91 69.8692 -22.898 69.8692 -9.85621 -27.307 -22.898 -27.307 11.194 GPRESSAVG: 49430000 -24.7782 68.8891 -21.5177 69.0836 -10.9217 -29.3414 -22.4005 -26.7512 13.5028 TIMING: 49430000 CPU: 71735.9, 0.00859972/step Wall: 71735.9, 0.00859972/step, 1.36162 hours remaining, 3852.460938 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: 49430000 1890.1977 10340.2512 6793.2849 89.5175 -67790.0380 -535.5968 0.0000 0.0000 21821.6870 -27390.6965 308.3733 -49212.3835 -27224.3929 308.9269 388.7315 419.0327 310125.0813 -7.1907 -7.3990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49430000 PRESSURE: 49430500 406.299 -61.4715 -23.0284 -61.4715 201.751 168.694 -23.0284 168.694 143.665 GPRESSURE: 49430500 492.204 -62.0547 -19.8186 -143.348 258.374 250.247 32.2892 14.6974 99.1725 PRESSAVG: 49430500 31.3737 12.1288 -47.6514 12.1288 -0.337245 -3.81711 -47.6514 -3.81711 17.5039 GPRESSAVG: 49430500 31.57 13.1968 -46.3913 10.6537 1.54048 -2.80571 -45.0693 -5.36494 16.5243 TIMING: 49430500 CPU: 71740.1, 0.00839175/step Wall: 71740.1, 0.00839175/step, 1.32753 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49430500 1831.9371 10338.0404 6790.4353 94.3635 -67971.8686 -484.3102 0.0000 0.0000 21890.4703 -27510.9323 309.3453 -49401.4026 -27337.8549 309.3511 250.5715 283.2499 311538.2845 16.1801 16.5449 LDB: ============= START OF LOAD BALANCING ============== 71744.1 LDB: ============== END OF LOAD BALANCING =============== 71744.1 LDB: =============== DONE WITH MIGRATION ================ 71744.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71744.4 LDB: Largest compute 1114 load 0.038071 is 12.8% of average load 0.297333 LDB: Average compute 0.010220 is 3.4% of average load 0.297333 LDB: TIME 71744.4 LOAD: AVG 0.297333 MAX 0.326071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71744.4 LOAD: AVG 0.297333 MAX 0.326071 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71744.4 LOAD: AVG 0.297333 MAX 0.313142 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71744.4 LDB: =============== DONE WITH MIGRATION ================ 71744.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49431000 -498.245 -216.389 244.13 -216.389 278.633 -93.3846 244.13 -93.3846 -30.6206 GPRESSURE: 49431000 -316.326 78.1274 264.701 -266.16 179.94 -71.5451 375.255 -206.734 -31.9131 PRESSAVG: 49431000 20.7328 3.55459 1.18565 3.55459 -39.2319 -26.7738 1.18565 -26.7738 19.3959 GPRESSAVG: 49431000 21.5103 4.11172 2.15271 2.86961 -39.4212 -25.107 2.82427 -26.9849 19.863 TIMING: 49431000 CPU: 71744.4, 0.00846876/step Wall: 71744.4, 0.00846876/step, 1.33853 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49431000 1838.6842 10269.4843 6777.3521 74.9152 -67694.6412 -638.4163 0.0000 0.0000 21824.8538 -27547.7679 308.4180 -49372.6217 -27374.6459 308.6580 -83.4109 -56.0998 312405.7377 0.2989 0.6507 PRESSURE: 49431500 -599.284 132.648 46.889 132.648 47.3302 -103.022 46.889 -103.022 -123.601 GPRESSURE: 49431500 -340.913 234.136 146.545 142.523 -96.3364 -162.086 12.4871 -117.038 -156.049 PRESSAVG: 49431500 23.5667 38.7448 36.2034 38.7448 23.5125 7.74708 36.2034 7.74708 2.68717 GPRESSAVG: 49431500 23.4193 37.8751 35.1926 38.1787 24.2201 8.71678 36.4042 7.81108 3.38418 TIMING: 49431500 CPU: 71748.6, 0.00839767/step Wall: 71748.6, 0.00839767/step, 1.32613 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49431500 1925.9041 10379.5794 6860.3015 83.2340 -67685.1314 -607.0067 0.0000 0.0000 21994.8159 -27048.3033 310.8199 -49043.1192 -26873.3583 309.9807 -225.1849 -197.7661 311175.7714 16.5888 17.0079 PRESSURE: 49432000 -303.11 188.829 106.906 188.829 754.733 -197.003 106.906 -197.003 73.2313 GPRESSURE: 49432000 -332.193 103.92 16.3484 151.872 640.633 -127.356 165.406 -213.556 243.101 PRESSAVG: 49432000 -31.9477 -12.0051 36.8509 -12.0051 30.263 -34.7855 36.8509 -34.7855 2.81135 GPRESSAVG: 49432000 -29.9837 -11.4538 36.9254 -11.3454 29.6059 -35.8879 33.1897 -34.9207 3.25472 TIMING: 49432000 CPU: 71752.7, 0.00833552/step Wall: 71752.7, 0.00833552/step, 1.31516 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49432000 1808.8189 10378.5557 6856.1160 83.0818 -68038.0506 -421.6215 0.0000 0.0000 22050.5227 -27282.5769 311.6071 -49333.0996 -27105.2297 310.2302 174.9517 183.8471 310526.0347 0.3755 0.9590 LDB: ============= START OF LOAD BALANCING ============== 71757.5 LDB: ============== END OF LOAD BALANCING =============== 71757.5 LDB: =============== DONE WITH MIGRATION ================ 71757.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71757.8 LDB: Largest compute 1466 load 0.040082 is 13.5% of average load 0.296798 LDB: Average compute 0.010203 is 3.4% of average load 0.296798 LDB: TIME 71757.8 LOAD: AVG 0.296798 MAX 0.319876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71757.8 LOAD: AVG 0.296798 MAX 0.319876 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71757.8 LOAD: AVG 0.296798 MAX 0.312485 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71757.8 LDB: =============== DONE WITH MIGRATION ================ 71757.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49432500 -479.526 19.5821 177.145 19.5821 -7.0163 -504.025 177.145 -504.025 68.0933 GPRESSURE: 49432500 -388.71 119.645 353.099 -79.264 -58.8437 -347.944 137.231 -457.334 40.9377 PRESSAVG: 49432500 -24.6417 -41.9242 12.0896 -41.9242 19.4996 19.5418 12.0896 19.5418 11.9272 GPRESSAVG: 49432500 -24.795 -44.0462 11.9459 -39.9269 18.4898 21.0511 14.6788 21.8792 11.1303 TIMING: 49432500 CPU: 71756.9, 0.00840048/step Wall: 71756.9, 0.00840048/step, 1.32424 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49432500 1862.3788 10285.1224 6810.2429 87.5030 -67963.2147 -464.0523 0.0000 0.0000 21902.6723 -27479.3476 309.5177 -49382.0199 -27303.7861 309.1981 -139.4830 -135.5388 310227.2107 2.2617 1.6084 PRESSURE: 49433000 66.0814 -76.8544 181.25 -76.8544 -63.8949 76.3134 181.25 76.3134 -439.013 GPRESSURE: 49433000 3.97802 -97.9744 123.558 -80.4827 -63.6298 -131.019 75.9622 160.536 -339.62 PRESSAVG: 49433000 20.6679 -10.9231 31.7107 -10.9231 -6.13742 36.942 31.7107 36.942 19.2335 GPRESSAVG: 49433000 21.6729 -9.51576 34.3814 -13.1013 -6.83128 36.2112 31.1821 38.41 19.7144 TIMING: 49433000 CPU: 71761.2, 0.00843217/step Wall: 71761.2, 0.00843217/step, 1.32807 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49433000 1886.6634 10409.7834 6889.8635 91.7102 -67769.6967 -662.5943 0.0000 0.0000 21621.6799 -27532.5907 305.5469 -49154.2706 -27368.3902 308.8202 -145.6088 -133.0905 311429.1447 11.2546 11.5187 PRESSURE: 49433500 30.6064 66.7747 316.118 66.7747 212.078 300.583 316.118 300.583 -329.978 GPRESSURE: 49433500 28.2466 -46.9536 67.0061 109.679 233.151 208.833 97.5332 315.468 -269.65 PRESSAVG: 49433500 6.70093 20.9876 -37.2294 20.9876 -2.18915 3.11998 -37.2294 3.11998 -3.43382 GPRESSAVG: 49433500 5.88005 19.3581 -38.967 23.1906 -2.8662 3.38048 -34.2386 4.16404 -2.68655 TIMING: 49433500 CPU: 71765.4, 0.00838568/step Wall: 71765.4, 0.00838568/step, 1.31958 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49433500 1835.7467 10317.8978 6820.7851 78.9381 -67553.0075 -817.2092 0.0000 0.0000 21842.7830 -27474.0659 308.6714 -49316.8489 -27303.8174 309.0031 -29.0979 -2.7509 312216.6453 0.3593 0.1091 LDB: ============= START OF LOAD BALANCING ============== 71770.9 LDB: ============== END OF LOAD BALANCING =============== 71770.9 LDB: =============== DONE WITH MIGRATION ================ 71770.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71771.3 LDB: Largest compute 754 load 0.040369 is 13.6% of average load 0.296661 LDB: Average compute 0.010222 is 3.4% of average load 0.296661 LDB: TIME 71771.3 LOAD: AVG 0.296661 MAX 0.322733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71771.3 LOAD: AVG 0.296661 MAX 0.322733 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71771.3 LOAD: AVG 0.296661 MAX 0.31279 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71771.3 LDB: =============== DONE WITH MIGRATION ================ 71771.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49434000 34.1523 45.5255 310.137 45.5255 105.354 -104.35 310.137 -104.35 -91.4939 GPRESSURE: 49434000 233.435 81.7138 356.383 -83.0628 86.839 -12.5594 286.049 -46.0897 -215.477 PRESSAVG: 49434000 -15.2822 50.9163 24.3251 50.9163 47.5086 52.3671 24.3251 52.3671 31.7932 GPRESSAVG: 49434000 -16.2945 51.9328 26.0727 51.1233 48.6657 52.5092 23.444 51.6963 30.3919 TIMING: 49434000 CPU: 71769.6, 0.00842852/step Wall: 71769.6, 0.00842851/step, 1.32515 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49434000 1835.1041 10372.8216 6831.7635 87.5794 -67780.1596 -641.4954 0.0000 0.0000 22041.5283 -27252.8582 311.4800 -49294.3865 -27079.5196 309.5956 16.0040 34.9325 310530.9526 21.3399 20.9210 PRESSURE: 49434500 -192.619 13.2616 -127.079 13.2616 389.561 -201.023 -127.079 -201.023 657.286 GPRESSURE: 49434500 -170.817 139.967 -23.2361 -72.9023 429.446 -42.3236 -95.4678 -152.566 735.749 PRESSAVG: 49434500 -22.6469 34.7663 -54.6113 34.7663 6.47374 14.5327 -54.6113 14.5327 10.8751 GPRESSAVG: 49434500 -24.7517 33.045 -54.1861 32.9031 6.97266 15.7835 -53.1898 16.2816 9.86229 TIMING: 49434500 CPU: 71773.8, 0.00837223/step Wall: 71773.8, 0.00837223/step, 1.31514 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49434500 1916.0877 10423.4185 6834.9532 77.3742 -67766.6321 -587.0471 0.0000 0.0000 21840.5793 -27261.2663 308.6403 -49101.8456 -27098.6538 309.9724 284.7428 331.4593 310728.4039 -1.7660 -2.6389 WRITING COORDINATES TO DCD FILE AT STEP 49435000 WRITING COORDINATES TO RESTART FILE AT STEP 49435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49435000 173.104 61.294 406.589 61.294 -118.771 -237.572 406.589 -237.572 632.194 GPRESSURE: 49435000 95.7695 -119.268 311.087 -44.185 -47.3718 -260.178 263.597 -141.588 654.73 PRESSAVG: 49435000 -44.4303 44.9502 37.2032 44.9502 29.3794 -13.2788 37.2032 -13.2788 23.9492 GPRESSAVG: 49435000 -46.9521 44.4831 37.6472 47.5066 30.4317 -12.863 36.1838 -12.2171 24.4435 TIMING: 49435000 CPU: 71778, 0.00845764/step Wall: 71778, 0.00845764/step, 1.32738 hours remaining, 3852.460938 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: 49435000 1878.8679 10505.2639 6859.9434 76.6006 -67927.0189 -598.1897 0.0000 0.0000 21846.1285 -27358.4044 308.7187 -49204.5329 -27190.2474 310.1070 228.8421 234.3760 311097.7504 2.9661 2.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49435000 PRESSURE: 49435500 528.278 -307.807 -249.504 -307.807 72.578 -29.2814 -249.504 -29.2814 -216.598 GPRESSURE: 49435500 559.786 -259.809 -227.635 -312.489 121.989 -10.1414 -113.975 -55.1436 -251.487 PRESSAVG: 49435500 53.0644 65.4644 -5.12245 65.4644 -90.4831 25.1819 -5.12245 25.1819 2.01049 GPRESSAVG: 49435500 53.1075 66.597 -6.26208 65.0307 -88.8519 24.9338 -2.09217 24.9274 3.28774 TIMING: 49435500 CPU: 71782.2, 0.00846153/step Wall: 71782.2, 0.00846153/step, 1.32681 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49435500 1886.7571 10394.2703 6902.6551 93.2551 -68084.6273 -487.8119 0.0000 0.0000 22053.1193 -27242.3824 311.6438 -49295.5017 -27072.3516 309.9781 128.0860 143.4295 310459.7004 -11.8027 -10.8189 LDB: ============= START OF LOAD BALANCING ============== 71784.4 LDB: ============== END OF LOAD BALANCING =============== 71784.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71784.4 LDB: ============= START OF LOAD BALANCING ============== 71784.8 LDB: Largest compute 134 load 0.038906 is 13.1% of average load 0.297007 LDB: Average compute 0.010215 is 3.4% of average load 0.297007 LDB: TIME 71784.8 LOAD: AVG 0.297007 MAX 0.325512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71784.8 LOAD: AVG 0.297007 MAX 0.325512 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71784.8 LOAD: AVG 0.297007 MAX 0.313184 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71784.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71784.8 PRESSURE: 49436000 332.948 51.888 -116.663 51.888 12.9301 240.884 -116.663 240.884 -448.198 GPRESSURE: 49436000 278.047 222.208 -101.867 67.785 73.0161 101.442 -118.303 444.335 -389.375 PRESSAVG: 49436000 16.2495 30.6237 5.54558 30.6237 -11.4701 -13.421 5.54558 -13.421 6.15454 GPRESSAVG: 49436000 15.8901 29.8991 4.05523 30.2936 -10.9064 -11.5126 5.65975 -14.1505 4.63454 TIMING: 49436000 CPU: 71786.4, 0.00845718/step Wall: 71786.4, 0.00845718/step, 1.32496 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49436000 1875.6721 10364.4636 6883.6051 82.2795 -67852.5306 -545.2440 0.0000 0.0000 21902.3886 -27289.3657 309.5137 -49191.7543 -27118.2113 312.3619 -34.1067 -12.7706 311080.6120 3.6447 3.2061 PRESSURE: 49436500 165.393 -257.464 -98.1506 -257.464 360.721 -93.9283 -98.1506 -93.9283 605.328 GPRESSURE: 49436500 285.671 -113.536 -76.6849 -512.213 281.93 72.4473 -181.882 -11.9284 582.978 PRESSAVG: 49436500 33.3894 17.6303 -27.8584 17.6303 -49.0387 62.277 -27.8584 62.277 2.39939 GPRESSAVG: 49436500 31.8164 17.0245 -26.4172 21.5896 -48.9569 62.1313 -28.3043 61.992 2.84961 TIMING: 49436500 CPU: 71790.7, 0.00846211/step Wall: 71790.7, 0.00846211/step, 1.32456 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49436500 1846.1317 10397.3874 6888.1913 89.4852 -67765.4169 -502.7968 0.0000 0.0000 22036.2607 -27010.7574 311.4055 -49047.0181 -26838.5229 310.8808 377.1470 383.5262 311062.8972 -4.4166 -4.7636 PRESSURE: 49437000 -165.167 -252.053 -36.2534 -252.053 -445.23 118.422 -36.2534 118.422 320.528 GPRESSURE: 49437000 -207.114 -236.09 33.5913 30.5632 -312.079 145.467 -141.314 37.3155 262.598 PRESSAVG: 49437000 32.3397 26.8257 -21.3372 26.8257 -23.4664 -12.0832 -21.3372 -12.0832 -19.0256 GPRESSAVG: 49437000 33.2402 29.2344 -20.2442 26.0939 -24.3754 -13.0007 -20.2549 -12.8514 -19.0518 TIMING: 49437000 CPU: 71794.9, 0.00845245/step Wall: 71794.9, 0.00845245/step, 1.32187 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49437000 1871.6401 10388.2933 6878.3404 94.0199 -67504.3218 -624.9770 0.0000 0.0000 21997.0426 -26899.9626 310.8513 -48897.0051 -26721.9189 311.6601 -96.6229 -85.5316 312570.5505 -3.3841 -3.3957 LDB: ============= START OF LOAD BALANCING ============== 71798 LDB: ============== END OF LOAD BALANCING =============== 71798 LDB: =============== DONE WITH MIGRATION ================ 71798 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71798.3 LDB: Largest compute 130 load 0.039234 is 13.2% of average load 0.297190 LDB: Average compute 0.010208 is 3.4% of average load 0.297190 LDB: TIME 71798.3 LOAD: AVG 0.29719 MAX 0.322309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71798.3 LOAD: AVG 0.29719 MAX 0.322309 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71798.3 LOAD: AVG 0.29719 MAX 0.313383 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71798.3 LDB: =============== DONE WITH MIGRATION ================ 71798.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49437500 -40.7104 -10.1129 89.487 -10.1129 -421.559 -164.896 89.487 -164.896 -562.295 GPRESSURE: 49437500 -122.579 140.641 -28.1067 -146.278 -451.669 -220.577 201.573 -60.434 -391.209 PRESSAVG: 49437500 -37.4458 8.37695 16.8768 8.37695 21.9171 36.1151 16.8768 36.1151 53.2689 GPRESSAVG: 49437500 -37.9893 9.28042 17.1148 8.9308 20.404 37.6577 13.9929 38.2063 53 TIMING: 49437500 CPU: 71799.1, 0.00843558/step Wall: 71799.1, 0.00843558/step, 1.31806 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49437500 1863.2221 10368.8170 6800.1390 88.0159 -67462.4433 -787.7241 0.0000 0.0000 21978.0711 -27151.9022 310.5832 -49129.9733 -26982.9303 311.6103 -341.5216 -321.8193 311822.7035 12.5801 11.8049 PRESSURE: 49438000 401.262 -29.8232 -235.336 -29.8232 37.7736 -79.2402 -235.336 -79.2402 103.464 GPRESSURE: 49438000 337.567 -38.625 -83.4792 55.933 74.7762 124.238 -66.9886 -96.2827 155.004 PRESSAVG: 49438000 -4.26224 35.2978 -49.5319 35.2978 -50.0031 55.4817 -49.5319 55.4817 17.4051 GPRESSAVG: 49438000 -2.89915 32.5161 -48.4393 37.7068 -50.1089 54.8412 -49.2598 54.0902 14.0467 TIMING: 49438000 CPU: 71803.3, 0.00845547/step Wall: 71803.3, 0.00845547/step, 1.31999 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49438000 1866.0464 10435.8819 6870.2125 82.9404 -67895.7904 -532.3413 0.0000 0.0000 22131.4116 -27041.6388 312.7502 -49173.0503 -26875.0990 310.3651 180.8334 189.1156 312654.0543 -12.2867 -12.9871 PRESSURE: 49438500 -69.7378 -101.916 185.481 -101.916 702.011 223.042 185.481 223.042 150.23 GPRESSURE: 49438500 54.5183 -59.8608 257.96 -47.9527 647.803 156.26 133.308 298.398 84.6832 PRESSAVG: 49438500 93.5934 16.8775 -20.6244 16.8775 -58.2118 73.2481 -20.6244 73.2481 0.453993 GPRESSAVG: 49438500 91.7437 17.9127 -19.3035 16.4927 -59.7752 70.0071 -22.2172 74.7095 0.543321 TIMING: 49438500 CPU: 71807.6, 0.00848247/step Wall: 71807.6, 0.00848247/step, 1.32303 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49438500 1835.7430 10322.5682 6843.1948 81.4100 -67681.1217 -566.1907 0.0000 0.0000 22208.0887 -26956.3078 313.8337 -49164.3965 -26780.6670 311.2973 260.8341 262.3349 311789.3202 11.9452 10.8373 LDB: ============= START OF LOAD BALANCING ============== 71811.5 LDB: ============== END OF LOAD BALANCING =============== 71811.5 LDB: =============== DONE WITH MIGRATION ================ 71811.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71811.9 LDB: Largest compute 2936 load 0.039933 is 13.4% of average load 0.297644 LDB: Average compute 0.010203 is 3.4% of average load 0.297644 LDB: TIME 71811.9 LOAD: AVG 0.297644 MAX 0.330041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71811.9 LOAD: AVG 0.297644 MAX 0.330041 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71811.9 LOAD: AVG 0.297644 MAX 0.313895 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71811.9 LDB: =============== DONE WITH MIGRATION ================ 71811.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49439000 -512.723 -83.6915 -27.3624 -83.6915 -281.667 -189.599 -27.3624 -189.599 0.673733 GPRESSURE: 49439000 -430.581 -6.89685 -93.4383 -41.4037 -119.032 -142.48 -16.0079 -48.6311 -184.666 PRESSAVG: 49439000 20.2604 -23.2265 -0.753842 -23.2265 -14.6155 9.87712 -0.753842 9.87712 -17.0221 GPRESSAVG: 49439000 19.1264 -22.6902 -3.37662 -27.8307 -14.0948 13.6593 -0.185107 9.16127 -16.5679 TIMING: 49439000 CPU: 71811.8, 0.00847545/step Wall: 71811.8, 0.00847545/step, 1.32076 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49439000 1890.6166 10494.2173 6862.4613 83.9647 -67403.9240 -955.4370 0.0000 0.0000 22089.4557 -26938.6454 312.1573 -49028.1011 -26765.0629 312.3141 -264.5720 -244.7597 312476.9145 -3.7924 -3.8454 PRESSURE: 49439500 -176.863 83.3977 195.735 83.3977 26.0213 44.6632 195.735 44.6632 364.37 GPRESSURE: 49439500 -143.311 52.1785 298.077 -12.4568 222.761 -66.1586 33.1924 57.3523 238.42 PRESSAVG: 49439500 -29.5811 -27.5567 -16.3651 -27.5567 32.2434 -16.3485 -16.3651 -16.3485 -30.1178 GPRESSAVG: 49439500 -28.6104 -30.487 -16.2959 -27.3068 34.0554 -16.7805 -15.6637 -15.8524 -31.84 TIMING: 49439500 CPU: 71816, 0.00844755/step Wall: 71816, 0.00844755/step, 1.31524 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49439500 1900.8239 10452.3495 6868.8808 94.0382 -67726.0631 -683.8686 0.0000 0.0000 22005.9902 -27087.8491 310.9778 -49093.8394 -26912.5890 311.3178 71.1760 105.9567 311085.6250 -9.1518 -8.7983 WRITING COORDINATES TO DCD FILE AT STEP 49440000 WRITING COORDINATES TO RESTART FILE AT STEP 49440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49440000 49.8014 -295.893 264.259 -295.893 -749.99 -6.21092 264.259 -6.21092 -588.286 GPRESSURE: 49440000 88.712 -319.479 82.9009 -44.3381 -658.717 130.64 304.682 -170.133 -615.758 PRESSAVG: 49440000 -24.3823 -48.3378 -52.9446 -48.3378 -4.169 26.2919 -52.9446 26.2919 -9.09907 GPRESSAVG: 49440000 -25.1573 -47.2061 -54.1826 -48.5118 -5.2319 24.8458 -52.8833 24.5695 -7.29462 TIMING: 49440000 CPU: 71820.3, 0.00845482/step Wall: 71820.3, 0.00845482/step, 1.31519 hours remaining, 3852.460938 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: 49440000 1853.1775 10403.4461 6804.5561 89.7151 -67671.2288 -617.3784 0.0000 0.0000 21970.4786 -27167.2338 310.4759 -49137.7125 -26999.8767 310.7893 -429.4914 -395.2543 312094.3261 -12.5501 -12.5613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49440000 LDB: ============= START OF LOAD BALANCING ============== 71825 LDB: ============== END OF LOAD BALANCING =============== 71825 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71825 LDB: ============= START OF LOAD BALANCING ============== 71825.4 LDB: Largest compute 754 load 0.039474 is 13.2% of average load 0.298075 LDB: Average compute 0.010229 is 3.4% of average load 0.298075 LDB: TIME 71825.4 LOAD: AVG 0.298075 MAX 0.320879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71825.4 LOAD: AVG 0.298075 MAX 0.320879 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71825.4 LOAD: AVG 0.298075 MAX 0.314414 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71825.4 LDB: =============== DONE WITH MIGRATION ================ 71825.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49440500 458.963 353.684 -28.1899 353.684 -20.9446 -101.305 -28.1899 -101.305 139.92 GPRESSURE: 49440500 428.114 338.974 34.9453 367.523 -9.1325 -96.5427 163.791 -65.9193 169.799 PRESSAVG: 49440500 16.4267 14.2826 -2.28588 14.2826 -4.5404 53.018 -2.28588 53.018 -8.12675 GPRESSAVG: 49440500 16.8639 15.0196 -1.79167 12.3158 -6.20217 52.8756 -0.747302 53.5206 -7.71076 TIMING: 49440500 CPU: 71824.5, 0.00848791/step Wall: 71824.5, 0.00848791/step, 1.31916 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49440500 1902.3176 10471.0441 6832.1156 83.9375 -67619.3641 -798.4814 0.0000 0.0000 21961.1338 -27167.2969 310.3439 -49128.4307 -26998.5068 310.6390 192.6464 196.2603 310685.1960 1.2532 0.9837 PRESSURE: 49441000 -14.4416 342.877 64.6641 342.877 12.0588 117.766 64.6641 117.766 -113.172 GPRESSURE: 49441000 -36.3886 180.476 -55.0678 207.946 68.7724 -44.9153 -65.4687 -80.29 -76.9919 PRESSAVG: 49441000 -0.657917 68.828 -39.748 68.828 -65.835 37.505 -39.748 37.505 21.9898 GPRESSAVG: 49441000 0.55256 68.7208 -37.2789 66.7175 -65.5478 37.4128 -40.7164 37.7095 22.3004 TIMING: 49441000 CPU: 71828.7, 0.0084236/step Wall: 71828.7, 0.0084236/step, 1.308 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49441000 1863.8349 10332.3801 6855.7392 92.7844 -67818.5760 -593.0146 0.0000 0.0000 21800.0687 -27466.7833 308.0678 -49266.8520 -27296.3896 310.2953 -38.5181 -14.8694 311353.4546 -14.8344 -14.2316 PRESSURE: 49441500 -429.121 -277.479 -90.9643 -277.479 775.126 394.281 -90.9643 394.281 489.852 GPRESSURE: 49441500 -293.402 -13.0636 -117.576 -288.908 820.766 471.611 49.2792 343.139 350.022 PRESSAVG: 49441500 14.3543 41.2589 -66.7779 41.2589 -47.6943 30.3067 -66.7779 30.3067 11.5784 GPRESSAVG: 49441500 13.6433 42.9357 -67.7858 38.9898 -47.8416 32.5803 -67.0737 29.8722 9.81556 TIMING: 49441500 CPU: 71833, 0.00846945/step Wall: 71833, 0.00846945/step, 1.31394 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49441500 1863.6785 10328.9076 6878.6771 84.7036 -67872.0349 -564.8603 0.0000 0.0000 21936.8219 -27344.1066 310.0003 -49280.9284 -27177.2725 309.2118 278.6191 292.4620 310986.8749 -7.2539 -8.1276 LDB: ============= START OF LOAD BALANCING ============== 71838.5 LDB: ============== END OF LOAD BALANCING =============== 71838.5 LDB: =============== DONE WITH MIGRATION ================ 71838.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71838.9 LDB: Largest compute 754 load 0.042017 is 14.1% of average load 0.298122 LDB: Average compute 0.010222 is 3.4% of average load 0.298122 LDB: TIME 71838.9 LOAD: AVG 0.298122 MAX 0.319782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71838.9 LOAD: AVG 0.298122 MAX 0.319782 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71838.9 LOAD: AVG 0.298122 MAX 0.314356 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71838.9 LDB: =============== DONE WITH MIGRATION ================ 71838.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49442000 -440.464 457.116 119.956 457.116 99.7701 245.479 119.956 245.479 255.409 GPRESSURE: 49442000 -251.24 435.954 -87.5946 333.165 147.016 166.736 241.715 433.715 77.8423 PRESSAVG: 49442000 41.7634 108.066 4.12111 108.066 -9.34443 -22.3465 4.12111 -22.3465 10.7208 GPRESSAVG: 49442000 42.6761 104.902 3.03658 108.413 -8.43001 -21.876 3.82205 -21.6587 10.7245 TIMING: 49442000 CPU: 71837.2, 0.00841363/step Wall: 71837.2, 0.00841363/step, 1.30411 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49442000 1876.8978 10248.5732 6881.1348 78.1628 -67760.1911 -621.9716 0.0000 0.0000 21875.2463 -27422.1478 309.1302 -49297.3941 -27249.6334 309.9173 -28.4283 -8.7937 311303.6939 14.3799 14.9902 PRESSURE: 49442500 220.232 424.681 295.538 424.681 82.7032 374.069 295.538 374.069 -169.465 GPRESSURE: 49442500 131.284 243.004 270.706 377.165 133.417 391.95 3.44354 503.745 -37.6417 PRESSAVG: 49442500 36.7099 -0.887574 26.9562 -0.887574 -4.71998 16.8496 26.9562 16.8496 0.812873 GPRESSAVG: 49442500 38.0433 -0.226116 27.4704 1.0845 -5.53321 15.3507 26.5762 18.5937 -0.0468524 TIMING: 49442500 CPU: 71841.4, 0.00838135/step Wall: 71841.4, 0.00838135/step, 1.29795 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49442500 1845.7132 10367.8653 6908.8314 85.1424 -67988.3110 -524.6276 0.0000 0.0000 21970.2913 -27335.0949 310.4733 -49305.3862 -27166.7967 309.6005 44.4901 75.6862 310251.9771 10.9343 10.8211 PRESSURE: 49443000 -84.0041 257.317 136.178 257.317 271.752 -59.9463 136.178 -59.9463 -176.783 GPRESSURE: 49443000 109.464 105.985 27.744 247.836 151.452 -1.36665 183.754 -123.667 -104.853 PRESSAVG: 49443000 60.6278 10.319 -54.8814 10.319 1.51875 -33.2057 -54.8814 -33.2057 4.00576 GPRESSAVG: 49443000 59.5772 11.4289 -54.9981 9.71667 1.53635 -35.3425 -54.2227 -34.7196 5.90681 TIMING: 49443000 CPU: 71845.6, 0.00841108/step Wall: 71845.6, 0.00841108/step, 1.30138 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49443000 1894.8513 10357.7121 6885.9889 79.1144 -67989.2159 -546.8877 0.0000 0.0000 21945.4432 -27372.9937 310.1221 -49318.4369 -27195.8928 309.9734 3.6550 52.0209 310483.4108 22.0508 22.3401 PRESSURE: 49443500 407.532 -19.0174 -98.0204 -19.0174 126.545 -116.627 -98.0204 -116.627 -14.8109 GPRESSURE: 49443500 348.075 -119.728 9.96687 -106.694 186.716 -7.89469 -123.776 -154.416 -42.9921 PRESSAVG: 49443500 57.3716 38.8405 -73.8271 38.8405 22.7063 12.4994 -73.8271 12.4994 4.46007 GPRESSAVG: 49443500 57.8763 40.5322 -73.9873 38.7388 20.4411 12.8332 -75.2668 11.5941 5.2124 TIMING: 49443500 CPU: 71849.8, 0.00840815/step Wall: 71849.8, 0.00840815/step, 1.29976 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49443500 1904.4135 10514.4959 6881.3724 92.5550 -68117.1976 -615.1953 0.0000 0.0000 21627.3209 -27712.2353 305.6266 -49339.5562 -27544.0133 309.0766 173.0888 163.9327 309927.0584 28.1793 27.8433 LDB: ============= START OF LOAD BALANCING ============== 71852 LDB: ============== END OF LOAD BALANCING =============== 71852 LDB: =============== DONE WITH MIGRATION ================ 71852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71852.3 LDB: Largest compute 754 load 0.040616 is 13.7% of average load 0.297059 LDB: Average compute 0.010207 is 3.4% of average load 0.297059 LDB: TIME 71852.3 LOAD: AVG 0.297059 MAX 0.320879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71852.3 LOAD: AVG 0.297059 MAX 0.320879 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71852.3 LOAD: AVG 0.297059 MAX 0.31329 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71852.3 LDB: =============== DONE WITH MIGRATION ================ 71852.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49444000 186.22 -93.206 -210.874 -93.206 170.936 339.068 -210.874 339.068 90.0686 GPRESSURE: 49444000 160.052 3.90251 -143.211 18.8685 127.449 283.267 -260.746 133.208 128.119 PRESSAVG: 49444000 45.22 -33.2325 -50.4811 -33.2325 46.261 -56.8955 -50.4811 -56.8955 -16.6097 GPRESSAVG: 49444000 43.4367 -33.3765 -51.3355 -32.3374 46.6271 -55.7525 -50.8837 -55.616 -17.1399 TIMING: 49444000 CPU: 71854, 0.00839132/step Wall: 71854, 0.00839132/step, 1.29599 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49444000 1891.0952 10426.1479 6847.7404 72.7274 -67812.9609 -653.1338 0.0000 0.0000 21837.3851 -27390.9987 308.5951 -49228.3838 -27215.7712 308.9792 149.0749 138.5400 311546.0642 24.9571 24.3080 PRESSURE: 49444500 185.871 259.843 -588.096 259.843 237.358 173.497 -588.096 173.497 198.077 GPRESSURE: 49444500 239.597 175.585 -488.213 65.6572 180.335 0.420048 -445.455 134.777 234.492 PRESSAVG: 49444500 8.20223 24.8528 -15.8707 24.8528 -24.3392 -28.8814 -15.8707 -28.8814 -5.01705 GPRESSAVG: 49444500 7.45609 22.8233 -16.1652 25.4594 -26.6379 -30.2416 -16.0345 -29.5673 -5.74439 TIMING: 49444500 CPU: 71858.2, 0.00838405/step Wall: 71858.2, 0.00838405/step, 1.29371 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49444500 1865.4428 10499.4631 6839.2036 83.5347 -67877.8188 -545.3943 0.0000 0.0000 21978.3654 -27157.2036 310.5874 -49135.5690 -26978.5431 309.1970 207.1018 218.1412 312010.0221 -7.0513 -8.3087 WRITING COORDINATES TO DCD FILE AT STEP 49445000 WRITING COORDINATES TO RESTART FILE AT STEP 49445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49445000 108.465 -153.931 74.3036 -153.931 1104.44 378.599 74.3036 378.599 621.244 GPRESSURE: 49445000 299.634 -127.707 106.274 14.0036 967.248 408.073 62.0847 399.522 614.85 PRESSAVG: 49445000 -18.3595 -21.6384 -67.7691 -21.6384 0.582225 34.459 -67.7691 34.459 -5.45017 GPRESSAVG: 49445000 -17.3803 -23.5801 -68.4696 -23.469 -0.370949 34.1139 -66.8647 35.6129 -5.87078 TIMING: 49445000 CPU: 71862.4, 0.00841218/step Wall: 71862.4, 0.00841218/step, 1.29688 hours remaining, 3852.460938 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: 49445000 1859.1416 10387.7663 6882.5632 85.6797 -67471.1000 -594.5384 0.0000 0.0000 21788.1860 -27062.3015 307.8999 -48850.4876 -26888.7269 310.6993 611.3822 627.2443 310435.9502 -7.7425 -7.8740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49445000 LDB: ============= START OF LOAD BALANCING ============== 71865.4 LDB: ============== END OF LOAD BALANCING =============== 71865.4 LDB: =============== DONE WITH MIGRATION ================ 71865.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71865.8 LDB: Largest compute 128 load 0.040357 is 13.6% of average load 0.297399 LDB: Average compute 0.010215 is 3.4% of average load 0.297399 LDB: TIME 71865.8 LOAD: AVG 0.297399 MAX 0.322408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71865.8 LOAD: AVG 0.297399 MAX 0.322408 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71865.8 LOAD: AVG 0.297399 MAX 0.313276 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71865.8 LDB: =============== DONE WITH MIGRATION ================ 71865.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49445500 -203.427 261.535 86.9028 261.535 -41.9336 57.4426 86.9028 57.4426 86.6855 GPRESSURE: 49445500 -75.1457 368.409 -9.16467 174.411 -65.59 32.7888 93.7055 140.915 -30.3653 PRESSAVG: 49445500 -62.1 -5.03044 -33.1082 -5.03044 92.5093 -80.2161 -33.1082 -80.2161 6.2689 GPRESSAVG: 49445500 -62.8993 -3.96435 -35.522 -5.0197 90.5762 -78.69 -32.6426 -78.8848 4.59384 TIMING: 49445500 CPU: 71866.6, 0.00844046/step Wall: 71866.6, 0.00844046/step, 1.30006 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49445500 1877.0530 10364.7361 6885.1707 79.7899 -67660.5957 -739.2374 0.0000 0.0000 21994.3804 -27198.7030 310.8137 -49193.0834 -27014.1684 311.3827 -52.8915 -57.0337 311365.3594 12.2261 10.7569 PRESSURE: 49446000 -10.9995 -205.661 -216.905 -205.661 -102.556 153.268 -216.905 153.268 -153.498 GPRESSURE: 49446000 -42.6345 -148.012 -211.15 -113.107 -161.611 67.6511 -186.752 271.539 -73.1755 PRESSAVG: 49446000 -82.3353 21.9557 22.9107 21.9557 24.7617 -27.7735 22.9107 -27.7735 -26.0137 GPRESSAVG: 49446000 -83.0116 21.7158 23.4112 23.6231 25.2153 -27.434 21.303 -28.1818 -24.7108 TIMING: 49446000 CPU: 71870.8, 0.00834733/step Wall: 71870.8, 0.00834733/step, 1.28456 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49446000 1856.4156 10307.0555 6878.4908 77.2773 -67743.0899 -680.1888 0.0000 0.0000 21907.7288 -27396.3106 309.5892 -49304.0394 -27225.4843 309.8973 -89.0175 -92.4736 311422.8789 -27.8624 -27.5024 PRESSURE: 49446500 -390.626 198.077 37.076 198.077 -258.762 454.07 37.076 454.07 618.572 GPRESSURE: 49446500 -311.85 35.0512 11.229 -108.163 -244.246 384.523 -36.7161 311.112 610.514 PRESSAVG: 49446500 -55.585 31.4406 17.0769 31.4406 57.614 20.478 17.0769 20.478 -34.7035 GPRESSAVG: 49446500 -55.6273 31.3523 18.604 29.22 54.9389 19.3588 17.4098 21.5513 -35.0458 TIMING: 49446500 CPU: 71875, 0.00839683/step Wall: 71875, 0.00839682/step, 1.29101 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49446500 1842.0117 10372.9391 6885.8119 86.3468 -67666.6972 -822.5852 0.0000 0.0000 21973.8652 -27328.3079 310.5238 -49302.1731 -27144.1832 308.8272 -10.2723 18.1391 311732.4538 -10.8915 -11.9114 LDB: ============= START OF LOAD BALANCING ============== 71878.9 LDB: ============== END OF LOAD BALANCING =============== 71878.9 LDB: =============== DONE WITH MIGRATION ================ 71878.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71879.2 LDB: Largest compute 754 load 0.038085 is 12.8% of average load 0.296534 LDB: Average compute 0.010197 is 3.4% of average load 0.296534 LDB: TIME 71879.2 LOAD: AVG 0.296534 MAX 0.31566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71879.2 LOAD: AVG 0.296534 MAX 0.31566 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71879.2 LOAD: AVG 0.296534 MAX 0.312654 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71879.2 LDB: =============== DONE WITH MIGRATION ================ 71879.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49447000 404.299 185.502 180.753 185.502 467.953 109.038 180.753 109.038 169.786 GPRESSURE: 49447000 530.6 55.0262 7.86427 201.596 310.247 47.3463 149.037 265.03 205.791 PRESSAVG: 49447000 44.5372 -13.4991 1.21078 -13.4991 22.1845 -0.505196 1.21078 -0.505196 9.77723 GPRESSAVG: 49447000 44.321 -14.0306 2.97455 -15.5204 22.8495 -0.586344 4.07851 1.84058 9.109 TIMING: 49447000 CPU: 71879.2, 0.00841911/step Wall: 71879.2, 0.00841911/step, 1.29327 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49447000 1870.5652 10222.5366 6872.0338 90.1908 -67722.0288 -744.2630 0.0000 0.0000 22054.0099 -27356.9554 311.6563 -49410.9653 -27176.0126 309.7377 347.3460 348.8792 310154.1472 25.4996 25.4265 PRESSURE: 49447500 -13.259 -49.9821 -247.901 -49.9821 -14.5757 179.659 -247.901 179.659 -638.264 GPRESSURE: 49447500 -18.0591 -64.396 -266.034 -127.391 -38.1447 151.494 -324.849 -77.4067 -599.325 PRESSAVG: 49447500 41.7999 34.526 -22.4485 34.526 -41.269 -38.4361 -22.4485 -38.4361 19.2146 GPRESSAVG: 49447500 41.345 36.3863 -21.7809 33.0471 -41.6457 -36.5143 -23.3253 -38.9383 19.2452 TIMING: 49447500 CPU: 71883.4, 0.00840998/step Wall: 71883.4, 0.00840998/step, 1.2907 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49447500 1893.6874 10482.0102 6880.1026 93.8091 -67673.2241 -656.5694 0.0000 0.0000 21903.0006 -27077.1836 309.5224 -48980.1842 -26917.3453 310.3395 -222.0328 -218.5096 311263.8506 6.5818 6.3148 PRESSURE: 49448000 541.739 407.155 -113.267 407.155 598.901 -113.418 -113.267 -113.418 26.3614 GPRESSURE: 49448000 464.284 493.407 69.58 123.018 606.601 -163.787 -244.484 -55.0779 124.49 PRESSAVG: 49448000 32.8556 50.2427 -17.9673 50.2427 -64.8151 61.2115 -17.9673 61.2115 -8.50981 GPRESSAVG: 49448000 33.4882 49.6748 -17.7944 52.0284 -64.0187 59.8725 -18.9517 60.2133 -8.27248 TIMING: 49448000 CPU: 71887.6, 0.00842853/step Wall: 71887.6, 0.00842853/step, 1.29238 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49448000 1931.6079 10317.0852 6844.3479 69.3207 -67828.5360 -424.0513 0.0000 0.0000 22071.9758 -27018.2498 311.9102 -49090.2256 -26844.4040 311.5327 389.0003 398.4581 311413.2875 -13.4898 -12.9343 LDB: ============= START OF LOAD BALANCING ============== 71892.3 LDB: ============== END OF LOAD BALANCING =============== 71892.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71892.3 LDB: ============= START OF LOAD BALANCING ============== 71892.7 LDB: Largest compute 754 load 0.038061 is 12.8% of average load 0.297893 LDB: Average compute 0.010195 is 3.4% of average load 0.297893 LDB: TIME 71892.7 LOAD: AVG 0.297893 MAX 0.322965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71892.7 LOAD: AVG 0.297893 MAX 0.322965 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71892.7 LOAD: AVG 0.297893 MAX 0.314029 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71892.7 LDB: =============== DONE WITH MIGRATION ================ 71892.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49448500 321.125 219.054 -324.052 219.054 -60.5072 -106.594 -324.052 -106.594 -117.721 GPRESSURE: 49448500 274.64 125.384 -415.096 198.066 -91.1734 -34.1741 -389.48 -17.6567 23.8133 PRESSAVG: 49448500 -51.632 67.5928 17.9423 67.5928 98.4884 -7.36474 17.9423 -7.36474 29.1492 GPRESSAVG: 49448500 -51.558 67.9838 15.4195 67.8163 99.5572 -7.60699 16.4347 -6.37008 29.8041 TIMING: 49448500 CPU: 71891.8, 0.0084165/step Wall: 71891.8, 0.0084165/step, 1.28936 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49448500 1888.4219 10326.2278 6904.9363 84.4544 -67631.9242 -563.2257 0.0000 0.0000 21895.3422 -27095.7673 309.4141 -48991.1095 -26920.0138 311.5921 47.6321 69.0933 312239.3278 25.3352 25.9344 PRESSURE: 49449000 -58.6735 -72.5161 118.664 -72.5161 -149.888 412.396 118.664 412.396 -87.9577 GPRESSURE: 49449000 -10.1331 -119.764 200.052 -7.3607 -171.302 419.2 208.474 322.375 -86.341 PRESSAVG: 49449000 -5.08679 42.4357 -45.5008 42.4357 -12.3404 33.4639 -45.5008 33.4639 7.85547 GPRESSAVG: 49449000 -4.17755 43.583 -44.7605 42.5377 -12.7107 33.68 -43.7409 33.8089 7.66751 TIMING: 49449000 CPU: 71896, 0.00841262/step Wall: 71896, 0.00841262/step, 1.2876 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49449000 1849.0885 10235.0604 6868.5715 83.2739 -67494.8141 -744.2572 0.0000 0.0000 21916.7207 -27286.3562 309.7162 -49203.0769 -27112.6473 310.1255 -98.8397 -89.2587 312189.2065 -3.1906 -3.0736 PRESSURE: 49449500 60.7572 -299.227 -173.893 -299.227 155.848 -177.341 -173.893 -177.341 677.907 GPRESSURE: 49449500 217.935 -170.552 -260.282 -215.341 198.291 -115.967 -334.802 -52.0771 524.522 PRESSAVG: 49449500 -2.25851 25.3511 18.6495 25.3511 -37.3554 -8.44522 18.6495 -8.44522 -19.4567 GPRESSAVG: 49449500 -2.61715 27.6287 17.9463 25.3442 -36.0704 -8.55812 17.9288 -6.60644 -19.541 TIMING: 49449500 CPU: 71900.2, 0.00841018/step Wall: 71900.2, 0.00841018/step, 1.28606 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49449500 1856.2352 10390.6948 6887.6097 81.2297 -67847.1385 -433.9443 0.0000 0.0000 21979.2963 -27086.0171 310.6005 -49065.3133 -26913.8528 311.0276 298.1707 313.5826 311767.5118 -19.6902 -19.4095 LDB: ============= START OF LOAD BALANCING ============== 71905.8 LDB: ============== END OF LOAD BALANCING =============== 71905.8 LDB: =============== DONE WITH MIGRATION ================ 71905.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71906.1 LDB: Largest compute 754 load 0.038667 is 13.0% of average load 0.297492 LDB: Average compute 0.010213 is 3.4% of average load 0.297492 LDB: TIME 71906.1 LOAD: AVG 0.297492 MAX 0.320098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71906.1 LOAD: AVG 0.297492 MAX 0.320098 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71906.1 LOAD: AVG 0.297492 MAX 0.313593 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71906.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71906.1 WRITING COORDINATES TO DCD FILE AT STEP 49450000 WRITING COORDINATES TO RESTART FILE AT STEP 49450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49450000 -327.963 -4.61223 -293.049 -4.61223 347.903 44.9542 -293.049 44.9542 596.972 GPRESSURE: 49450000 -396.054 107.885 -276.956 -104.92 301.02 8.04495 -155.249 112.162 737.847 PRESSAVG: 49450000 60.7229 30.3051 -5.00838 30.3051 -54.6849 13.3072 -5.00838 13.3072 1.30709 GPRESSAVG: 49450000 61.126 28.9692 -4.0305 30.2686 -53.7438 13.2136 -3.69179 14.2506 1.83254 TIMING: 49450000 CPU: 71904.4, 0.00843898/step Wall: 71904.4, 0.00843898/step, 1.28929 hours remaining, 3852.460938 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: 49450000 1885.6093 10463.4121 6854.2669 72.5474 -67663.9952 -757.7685 0.0000 0.0000 21922.3966 -27223.5315 309.7965 -49145.9281 -27059.4258 310.1468 205.6376 214.2710 311939.4152 2.4484 3.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49450000 PRESSURE: 49450500 385.698 -199.488 -6.97633 -199.488 -56.3087 263.714 -6.97633 263.714 -126.103 GPRESSURE: 49450500 307.753 -314.076 121.891 -219.507 -90.7957 362.175 87.3358 312.608 5.09074 PRESSAVG: 49450500 -18.2379 16.067 10.9611 16.067 20.2247 63.0651 10.9611 63.0651 35.314 GPRESSAVG: 49450500 -17.6517 17.8028 10.4476 14.7952 20.2114 63.4173 9.24771 64.9209 34.4561 TIMING: 49450500 CPU: 71908.6, 0.00843428/step Wall: 71908.6, 0.00843428/step, 1.2874 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49450500 1912.7487 10378.2658 6932.0045 81.1996 -67640.2939 -550.6818 0.0000 0.0000 21841.8376 -27044.9196 308.6580 -48886.7572 -26883.4879 310.7659 67.7622 74.0159 310917.2433 12.4336 12.3386 PRESSURE: 49451000 122.58 -165.682 224.985 -165.682 296.594 14.3127 224.985 14.3127 -146.502 GPRESSURE: 49451000 209.981 -83.4171 193.238 94.1729 251.961 55.8956 86.8247 96.0695 -177.406 PRESSAVG: 49451000 6.49358 -50.9732 -24.1556 -50.9732 -12.4232 21.4152 -24.1556 21.4152 12.5523 GPRESSAVG: 49451000 4.90019 -51.633 -25.9541 -48.9618 -11.6827 18.1961 -22.2279 21.2842 12.1067 TIMING: 49451000 CPU: 71912.8, 0.00834099/step Wall: 71912.8, 0.00834099/step, 1.272 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49451000 1881.2675 10379.4687 6939.0035 81.5184 -67872.9462 -439.4522 0.0000 0.0000 22064.5395 -26966.6009 311.8051 -49031.1403 -26800.0139 310.6284 90.8905 94.8455 311701.1397 2.2076 1.7747 PRESSURE: 49451500 -262.668 15.6074 140.876 15.6074 -661.479 -89.3172 140.876 -89.3172 -417.807 GPRESSURE: 49451500 -169.365 259.386 -7.14235 398.761 -553.245 -206.051 205.444 -117.641 -527.26 PRESSAVG: 49451500 -37.7246 -33.2744 -27.0922 -33.2744 50.3098 -39.8807 -27.0922 -39.8807 -8.23445 GPRESSAVG: 49451500 -37.5076 -32.7737 -25.4595 -33.7335 50.4067 -40.4314 -27.6721 -39.1876 -9.39305 TIMING: 49451500 CPU: 71917, 0.00840858/step Wall: 71917, 0.00840858/step, 1.28114 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49451500 1857.6266 10439.2532 6927.2314 78.8439 -67747.5318 -653.2841 0.0000 0.0000 22067.6047 -27030.2560 311.8485 -49097.8607 -26854.9845 311.0729 -447.3177 -416.6235 310558.5173 1.4502 1.1687 LDB: ============= START OF LOAD BALANCING ============== 71919.3 LDB: ============== END OF LOAD BALANCING =============== 71919.3 LDB: =============== DONE WITH MIGRATION ================ 71919.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71919.6 LDB: Largest compute 2941 load 0.037493 is 12.6% of average load 0.297434 LDB: Average compute 0.010245 is 3.4% of average load 0.297434 LDB: TIME 71919.6 LOAD: AVG 0.297434 MAX 0.325589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71919.6 LOAD: AVG 0.297434 MAX 0.325589 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71919.6 LOAD: AVG 0.297434 MAX 0.312786 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71919.6 LDB: =============== DONE WITH MIGRATION ================ 71919.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49452000 -413.615 -120.78 -255.697 -120.78 -550.215 496.493 -255.697 496.493 -334.116 GPRESSURE: 49452000 -486.989 -57.5259 -123.17 -140.794 -459.03 328.853 -377.991 675.499 -303.476 PRESSAVG: 49452000 -58.864 14.8438 -9.21987 14.8438 54.6059 9.23601 -9.21987 9.23601 3.93698 GPRESSAVG: 49452000 -59.1694 13.1225 -8.69928 16.1821 55.7607 8.7319 -8.52252 5.44204 2.57298 TIMING: 49452000 CPU: 71921.2, 0.00842589/step Wall: 71921.2, 0.00842589/step, 1.28261 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49452000 1875.5692 10320.5959 6940.6485 82.8765 -67493.6975 -727.1581 0.0000 0.0000 21969.5883 -27031.5771 310.4633 -49001.1654 -26848.9698 311.0439 -432.6486 -416.4985 312336.5052 -0.1070 -0.2786 PRESSURE: 49452500 73.1059 -95.606 -298.042 -95.606 -437.677 4.90313 -298.042 4.90313 -361.39 GPRESSURE: 49452500 69.5647 41.2101 -461.469 -145.41 -436.128 -45.3265 -204.593 59.6433 -214.44 PRESSAVG: 49452500 -70.052 -25.4356 -35.1797 -25.4356 72.6963 -6.9992 -35.1797 -6.9992 28.9279 GPRESSAVG: 49452500 -69.3981 -26.4501 -34.8736 -25.0705 72.3191 -7.35696 -34.3601 -7.73097 29.6235 TIMING: 49452500 CPU: 71925.5, 0.0084468/step Wall: 71925.5, 0.0084468/step, 1.28462 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49452500 1877.4942 10363.6665 6925.8363 104.4531 -67598.1495 -623.0496 0.0000 0.0000 22056.2962 -26893.4528 311.6887 -48949.7490 -26718.5976 311.0097 -241.9873 -193.6675 311316.3761 10.5240 10.8482 PRESSURE: 49453000 117.108 -113.351 -157.692 -113.351 291.467 -139.431 -157.692 -139.431 -136.872 GPRESSURE: 49453000 54.2957 -107.541 -98.855 -36.5197 303.243 -234.666 -110.371 -185.263 -61.98 PRESSAVG: 49453000 -41.903 -72.6466 31.8307 -72.6466 28.143 24.4656 31.8307 24.4656 14.2628 GPRESSAVG: 49453000 -41.7435 -72.4741 30.1705 -72.7511 29.5193 25.0698 31.8884 24.1141 15.3326 TIMING: 49453000 CPU: 71929.7, 0.00840784/step Wall: 71929.7, 0.00840784/step, 1.27752 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49453000 1902.2131 10329.2343 6929.1196 82.1304 -67751.1924 -519.9332 0.0000 0.0000 22010.8725 -27017.5556 311.0468 -49028.4281 -26849.6072 311.4094 90.5674 98.5195 310403.0039 0.1676 1.0361 LDB: ============= START OF LOAD BALANCING ============== 71932.7 LDB: ============== END OF LOAD BALANCING =============== 71932.7 LDB: =============== DONE WITH MIGRATION ================ 71932.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71933.1 LDB: Largest compute 131 load 0.041796 is 14.1% of average load 0.296688 LDB: Average compute 0.010181 is 3.4% of average load 0.296688 LDB: TIME 71933.1 LOAD: AVG 0.296688 MAX 0.323907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71933.1 LOAD: AVG 0.296688 MAX 0.323907 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71933.1 LOAD: AVG 0.296688 MAX 0.312819 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71933.1 LDB: =============== DONE WITH MIGRATION ================ 71933.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49453500 170.728 -200.511 272.111 -200.511 126.431 110.615 272.111 110.615 -361.308 GPRESSURE: 49453500 225.39 -308.33 145.011 -181.537 207.291 206.701 -4.29129 342.02 -423.483 PRESSAVG: 49453500 -40.6886 -49.3793 -1.28267 -49.3793 20.8572 52.2718 -1.28267 52.2718 15.2475 GPRESSAVG: 49453500 -40.6769 -49.0318 -2.2311 -48.7835 18.9966 52.6307 -1.56999 51.1827 16.6624 TIMING: 49453500 CPU: 71933.9, 0.00840353/step Wall: 71933.9, 0.00840353/step, 1.2757 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49453500 1832.0462 10328.9232 6937.1146 71.2902 -67738.2517 -524.5286 0.0000 0.0000 22127.6416 -26965.7644 312.6969 -49093.4060 -26792.6394 311.0155 -21.3833 3.0662 312182.2548 -1.5279 -1.6726 PRESSURE: 49454000 -336.81 -59.226 -408.007 -59.226 76.3055 84.0775 -408.007 84.0775 -70.273 GPRESSURE: 49454000 -464.086 139.014 -412.24 -103.382 236.155 195.067 -270.147 123.799 -104.679 PRESSAVG: 49454000 12.9948 -13.2157 -0.359534 -13.2157 51.4331 49.1548 -0.359534 49.1548 -8.09779 GPRESSAVG: 49454000 13.4087 -14.5317 0.533623 -13.9344 53.9202 48.2957 -0.608931 46.8859 -10.3227 TIMING: 49454000 CPU: 71938, 0.00835744/step Wall: 71938, 0.00835744/step, 1.26755 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49454000 1826.0215 10396.6679 6982.1173 85.1387 -67587.3939 -666.2309 0.0000 0.0000 21985.1715 -26978.5078 310.6836 -48963.6794 -26807.9016 311.0023 -110.2591 -110.8701 313287.3211 18.7767 19.0021 PRESSURE: 49454500 -100.067 -38.5866 49.773 -38.5866 332.792 258.059 49.773 258.059 95.5711 GPRESSURE: 49454500 -106.938 -215.382 119.033 -96.8043 473.316 172.671 -2.97648 240.085 61.0296 PRESSAVG: 49454500 11.238 -12.9896 -23.1562 -12.9896 26.9793 -20.5499 -23.1562 -20.5499 4.9613 GPRESSAVG: 49454500 11.6819 -12.9192 -22.5692 -13.9449 29.0457 -19.7655 -22.7675 -19.7969 6.34344 TIMING: 49454500 CPU: 71942.2, 0.00838444/step Wall: 71942.2, 0.00838444/step, 1.27048 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49454500 1872.5724 10406.6921 6903.9058 89.5449 -67754.8173 -412.9464 0.0000 0.0000 22075.6728 -26819.3757 311.9625 -48895.0485 -26651.9915 311.2334 109.4322 142.4692 313097.0561 14.3929 15.6903 LDB: ============= START OF LOAD BALANCING ============== 71946.1 LDB: ============== END OF LOAD BALANCING =============== 71946.1 LDB: =============== DONE WITH MIGRATION ================ 71946.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71946.5 LDB: Largest compute 2941 load 0.038354 is 12.9% of average load 0.296329 LDB: Average compute 0.010148 is 3.4% of average load 0.296329 LDB: TIME 71946.5 LOAD: AVG 0.296329 MAX 0.318902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71946.5 LOAD: AVG 0.296329 MAX 0.318902 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71946.5 LOAD: AVG 0.296329 MAX 0.312355 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71946.5 LDB: =============== DONE WITH MIGRATION ================ 71946.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49455000 WRITING COORDINATES TO RESTART FILE AT STEP 49455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49455000 -52.8397 -235.563 54.9252 -235.563 899.518 11.3106 54.9252 11.3106 870.176 GPRESSURE: 49455000 188.001 -24.8296 111.377 -149.972 645.783 -90.926 13.9944 -149.921 808.835 PRESSAVG: 49455000 -29.6231 -42.4267 -23.4248 -42.4267 -5.78576 -35.6202 -23.4248 -35.6202 -2.9042 GPRESSAVG: 49455000 -29.19 -44.7633 -23.8533 -43.6543 -6.96218 -38.2773 -22.3636 -34.7344 -1.96429 TIMING: 49455000 CPU: 71946.4, 0.00842241/step Wall: 71946.4, 0.00842241/step, 1.27506 hours remaining, 3852.460938 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: 49455000 1890.2438 10282.5634 6892.3658 87.2040 -67737.4567 -372.3892 0.0000 0.0000 21852.7853 -27104.6836 308.8127 -48957.4688 -26938.9742 310.2944 572.2847 547.5399 312618.2678 -12.7710 -12.7055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49455000 PRESSURE: 49455500 -28.7364 -39.8194 -48.9504 -39.8194 -389.393 -12.4545 -48.9504 -12.4545 38.5093 GPRESSURE: 49455500 92.7638 -102.335 54.5254 -31.0219 -475.923 41.7876 5.20134 -17.9752 102.088 PRESSAVG: 49455500 -7.81367 -38.8833 -16.2336 -38.8833 13.4686 68.0512 -16.2336 68.0512 11.6336 GPRESSAVG: 49455500 -8.11087 -40.1148 -17.5884 -39.4429 12.1749 69.8604 -14.803 67.1092 12.0891 TIMING: 49455500 CPU: 71950.7, 0.0084815/step Wall: 71950.7, 0.0084815/step, 1.28283 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49455500 1904.2160 10314.4539 6929.2359 83.3054 -67755.8985 -578.2436 0.0000 0.0000 21990.7794 -27112.1513 310.7628 -49102.9307 -26942.7573 310.3992 -126.5400 -93.6903 312501.5686 5.7628 5.3844 PRESSURE: 49456000 -596.997 -185.052 313.129 -185.052 -523.224 148.476 313.129 148.476 -663.314 GPRESSURE: 49456000 -556.899 -228.645 276.032 -34.4009 -495.048 261.693 137.171 202.954 -650.133 PRESSAVG: 49456000 -34.0982 -74.0688 14.9649 -74.0688 43.5108 91.3127 14.9649 91.3127 -10.5405 GPRESSAVG: 49456000 -34.147 -73.8471 14.7965 -74.8019 42.6759 89.9012 14.5974 92.0573 -9.5866 TIMING: 49456000 CPU: 71954.9, 0.00834527/step Wall: 71954.9, 0.00834527/step, 1.26106 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49456000 1893.0999 10339.8831 6938.3649 82.0015 -67622.4623 -621.1298 0.0000 0.0000 22003.1089 -26987.1338 310.9370 -48990.2427 -26814.0309 310.5800 -594.5113 -567.3601 312355.4514 -0.3760 -0.3526 LDB: ============= START OF LOAD BALANCING ============== 71959.6 LDB: ============== END OF LOAD BALANCING =============== 71959.6 LDB: =============== DONE WITH MIGRATION ================ 71959.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71959.9 LDB: Largest compute 2936 load 0.039296 is 13.3% of average load 0.296338 LDB: Average compute 0.010162 is 3.4% of average load 0.296338 LDB: TIME 71959.9 LOAD: AVG 0.296338 MAX 0.323814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71959.9 LOAD: AVG 0.296338 MAX 0.323814 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71959.9 LOAD: AVG 0.296338 MAX 0.312458 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71959.9 LDB: =============== DONE WITH MIGRATION ================ 71959.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49456500 -859.574 -2.38308 -87.0911 -2.38308 -339.44 -107.053 -87.0911 -107.053 500.34 GPRESSURE: 49456500 -764.712 34.772 -116.659 0.29724 -377.869 -183.425 -127.781 -11.6065 475.474 PRESSAVG: 49456500 0.613035 24.392 9.96288 24.392 -12.8876 11.6297 9.96288 11.6297 22.4406 GPRESSAVG: 49456500 0.646565 26.2594 7.63424 25.6958 -12.9102 10.3136 9.93836 10.4274 20.6811 TIMING: 49456500 CPU: 71959, 0.00838159/step Wall: 71959, 0.00838159/step, 1.26539 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49456500 1875.9829 10399.5392 6893.9365 82.5016 -67351.7953 -685.9441 0.0000 0.0000 21897.6633 -26888.1159 309.4469 -48785.7792 -26708.5740 311.2996 -232.8914 -222.3688 313449.0123 3.3887 2.8058 PRESSURE: 49457000 -87.1274 -108.607 273.9 -108.607 232.566 367.714 273.9 367.714 192.873 GPRESSURE: 49457000 56.3567 -156.65 187.054 -245.947 62.522 195.051 371.327 146.489 236.028 PRESSAVG: 49457000 -47.8971 -31.4977 -29.9437 -31.4977 27.9164 32.992 -29.9437 32.992 35.3022 GPRESSAVG: 49457000 -48.2297 -31.2848 -28.6233 -30.438 27.134 31.0822 -30.8158 34.305 38.3463 TIMING: 49457000 CPU: 71963.3, 0.00842932/step Wall: 71963.3, 0.00842932/step, 1.27142 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49457000 1922.8095 10418.6832 6914.3529 84.4963 -67741.4924 -485.4525 0.0000 0.0000 22110.4135 -26776.1893 312.4534 -48886.6029 -26597.0549 311.8570 112.7707 118.3021 312026.0107 5.1072 5.7502 PRESSURE: 49457500 -969.982 -329.295 267.269 -329.295 10.625 254.252 267.269 254.252 -1015.77 GPRESSURE: 49457500 -959.016 -234.688 225.593 -251.401 -31.814 209.903 234.568 71.6166 -884.241 PRESSAVG: 49457500 -69.662 -23.9445 -24.4393 -23.9445 53.8662 -6.03729 -24.4393 -6.03729 24.8048 GPRESSAVG: 49457500 -69.2301 -25.7364 -24.3111 -25.0842 54.71 -4.31301 -23.9374 -9.43533 24.1238 TIMING: 49457500 CPU: 71967.5, 0.00843052/step Wall: 71967.5, 0.00843052/step, 1.27043 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49457500 1866.6477 10260.1906 6855.1797 78.7589 -67380.7920 -798.8190 0.0000 0.0000 22008.9544 -27109.8797 311.0196 -49118.8341 -26935.5618 310.5720 -658.3759 -625.0237 311857.1667 3.0030 3.2012 LDB: ============= START OF LOAD BALANCING ============== 71973.1 LDB: ============== END OF LOAD BALANCING =============== 71973.1 LDB: =============== DONE WITH MIGRATION ================ 71973.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71973.4 LDB: Largest compute 127 load 0.039020 is 13.1% of average load 0.297958 LDB: Average compute 0.010209 is 3.4% of average load 0.297958 LDB: TIME 71973.4 LOAD: AVG 0.297958 MAX 0.320399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71973.4 LOAD: AVG 0.297958 MAX 0.320399 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71973.4 LOAD: AVG 0.297958 MAX 0.313932 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71973.4 LDB: =============== DONE WITH MIGRATION ================ 71973.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49458000 35.8412 -175.431 -66.7229 -175.431 -50.4057 -14.7668 -66.7229 -14.7668 -129.038 GPRESSURE: 49458000 -31.5281 -211.341 -13.6895 -291.017 -9.42882 -24.4688 -80.1472 42.7765 -45.9003 PRESSAVG: 49458000 -53.9655 -24.9537 24.3254 -24.9537 45.1833 26.1026 24.3254 26.1026 -4.63163 GPRESSAVG: 49458000 -52.7817 -26.001 24.5539 -23.8588 44.0494 26.3532 23.1683 26.1746 -3.88713 TIMING: 49458000 CPU: 71971.7, 0.00841198/step Wall: 71971.7, 0.00841199/step, 1.26647 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49458000 1899.2699 10386.8623 6922.2511 80.3129 -67847.8561 -495.9460 0.0000 0.0000 22044.0691 -27011.0367 311.5159 -49055.1058 -26842.0260 311.8712 -47.8674 -28.9524 311386.2995 -4.4713 -4.2065 PRESSURE: 49458500 130.839 42.0006 305.847 42.0006 0.822337 -160.78 305.847 -160.78 453.642 GPRESSURE: 49458500 186.954 -40.2465 265.545 56.6499 40.6637 -260.123 358.5 -53.8723 303.003 PRESSAVG: 49458500 -50.0284 -41.7815 4.89464 -41.7815 101.818 35.3837 4.89464 35.3837 0.719423 GPRESSAVG: 49458500 -52.0901 -42.9747 6.13758 -41.6163 100.691 33.9267 6.05149 35.0999 -0.867347 TIMING: 49458500 CPU: 71975.9, 0.00846066/step Wall: 71975.9, 0.00846066/step, 1.27262 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49458500 1963.8138 10367.7578 6946.1996 84.1191 -67596.1462 -714.5810 0.0000 0.0000 22017.2927 -26931.5441 311.1375 -48948.8368 -26768.2473 311.4547 195.1012 176.8738 311226.3638 17.5029 15.9111 PRESSURE: 49459000 -542.653 10.7932 -324.214 10.7932 -508.67 12.9726 -324.214 12.9726 -478.653 GPRESSURE: 49459000 -555.955 85.926 -278.267 -48.3599 -481.456 32.4242 -297.072 104.968 -472.462 PRESSAVG: 49459000 7.12086 -21.266 0.361942 -21.266 77.83 33.1276 0.361942 33.1276 -0.165912 GPRESSAVG: 49459000 8.33914 -17.9064 -0.0649461 -22.6031 75.6117 34.2724 1.93476 32.0028 0.781487 TIMING: 49459000 CPU: 71980.1, 0.0084112/step Wall: 71980.1, 0.0084112/step, 1.26402 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49459000 1858.0985 10485.7677 6861.2095 81.4698 -67833.3331 -622.5516 0.0000 0.0000 22097.8504 -27071.4887 312.2759 -49169.3392 -26894.8508 312.2867 -509.9919 -503.2910 312050.3667 28.2616 28.2441 PRESSURE: 49459500 -210.303 204.045 -313.603 204.045 25.9481 -40.9234 -313.603 -40.9234 -338.108 GPRESSURE: 49459500 -149.347 217.812 -335.753 264.409 38.121 123.229 -347.247 62.2501 -338.814 PRESSAVG: 49459500 -65.8971 -24.7014 0.148312 -24.7014 27.4552 35.1059 0.148312 35.1059 21.6251 GPRESSAVG: 49459500 -66.6163 -25.9367 2.6868 -25.4697 28.5655 35.0267 -1.21408 37.4173 19.7358 TIMING: 49459500 CPU: 71984.3, 0.0083893/step Wall: 71984.3, 0.0083893/step, 1.25956 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49459500 1866.4214 10275.5806 6838.0580 83.8379 -67669.6932 -717.7065 0.0000 0.0000 21987.5941 -27335.9076 310.7178 -49323.5018 -27168.6252 309.8558 -174.1543 -150.0133 311300.8803 -5.6056 -6.1050 LDB: ============= START OF LOAD BALANCING ============== 71986.5 LDB: ============== END OF LOAD BALANCING =============== 71986.5 LDB: =============== DONE WITH MIGRATION ================ 71986.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71986.9 LDB: Largest compute 143 load 0.040052 is 13.4% of average load 0.297792 LDB: Average compute 0.010221 is 3.4% of average load 0.297792 LDB: TIME 71986.9 LOAD: AVG 0.297792 MAX 0.321307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 71986.9 LOAD: AVG 0.297792 MAX 0.321307 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 71986.9 LOAD: AVG 0.297792 MAX 0.314067 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 71986.9 LDB: =============== DONE WITH MIGRATION ================ 71986.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49460000 WRITING COORDINATES TO RESTART FILE AT STEP 49460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49460000 -1.50139 143.363 60.2507 143.363 651.96 -44.3103 60.2507 -44.3103 304.77 GPRESSURE: 49460000 30.2625 231.388 31.7708 257.347 777.161 -83.6087 44.9478 23.4748 157.432 PRESSAVG: 49460000 32.2684 -2.24223 4.97248 -2.24223 -45.7317 -24.7067 4.97248 -24.7067 12.7291 GPRESSAVG: 49460000 32.9815 -3.255 4.24179 -1.00689 -46.2712 -24.8936 6.9764 -28.9789 13.6728 TIMING: 49460000 CPU: 71988.5, 0.00843481/step Wall: 71988.5, 0.00843481/step, 1.26522 hours remaining, 3852.460938 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: 49460000 1922.2034 10256.3685 6889.8751 88.5229 -67837.3727 -562.4681 0.0000 0.0000 21974.6044 -27268.2665 310.5342 -49242.8709 -27083.6443 309.0511 318.4097 321.6183 311488.6363 -0.2447 0.1277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49460000 PRESSURE: 49460500 33.1597 -166.061 -150.33 -166.061 -11.362 496.18 -150.33 496.18 -338.911 GPRESSURE: 49460500 51.0651 -214.278 -107.236 82.5266 135.129 512.245 -414.718 440.14 -441.607 PRESSAVG: 49460500 -64.9503 9.20258 -13.7051 9.20258 43.4666 20.7456 -13.7051 20.7456 9.33004 GPRESSAVG: 49460500 -64.616 8.85569 -15.1035 7.55366 44.0376 20.0468 -16.4547 21.953 10.4386 TIMING: 49460500 CPU: 71992.7, 0.00839947/step Wall: 71992.7, 0.00839947/step, 1.25875 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49460500 1908.3872 10390.7287 6875.1482 94.2471 -67773.6329 -664.7763 0.0000 0.0000 21778.0399 -27391.8581 307.7565 -49169.8980 -27217.6574 310.0616 -105.7046 -85.1376 311368.4328 -4.0512 -3.3800 PRESSURE: 49461000 370.62 -264.268 -46.839 -264.268 -567.694 -300.189 -46.839 -300.189 -58.9934 GPRESSURE: 49461000 370.073 -80.4334 59.4614 -107.964 -430.366 -249.646 -32.699 -238.924 -127.837 PRESSAVG: 49461000 -55.8472 0.00347164 -72.9618 0.00347162 63.3308 18.4761 -72.9618 18.4761 -6.93938 GPRESSAVG: 49461000 -56.2953 1.80812 -72.1605 0.802356 62.1962 18.5482 -74.4649 19.2385 -8.23727 TIMING: 49461000 CPU: 71997, 0.00844912/step Wall: 71997, 0.00844912/step, 1.26502 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49461000 1865.9921 10323.4364 6833.3037 82.0842 -67657.1211 -618.3086 0.0000 0.0000 22088.5953 -27082.0180 312.1451 -49170.6132 -26917.6095 310.0324 -85.3556 -62.7099 311319.6928 0.1814 -0.7788 LDB: ============= START OF LOAD BALANCING ============== 72000 LDB: ============== END OF LOAD BALANCING =============== 72000 LDB: =============== DONE WITH MIGRATION ================ 72000 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72000.4 LDB: Largest compute 754 load 0.039505 is 13.3% of average load 0.297597 LDB: Average compute 0.010178 is 3.4% of average load 0.297597 LDB: TIME 72000.4 LOAD: AVG 0.297597 MAX 0.322069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72000.4 LOAD: AVG 0.297597 MAX 0.322069 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72000.4 LOAD: AVG 0.297597 MAX 0.313839 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72000.4 LDB: =============== DONE WITH MIGRATION ================ 72000.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49461500 220.265 -175.237 -449.447 -175.237 211.962 245.168 -449.447 245.168 803.367 GPRESSURE: 49461500 337.953 -361.723 -449.386 18.9403 203.393 157.719 -322.23 50.3333 716.606 PRESSAVG: 49461500 -1.38495 -21.8585 -23.5082 -21.8585 6.26871 -23.1391 -23.5082 -23.1391 26.0701 GPRESSAVG: 49461500 -0.553606 -22.8096 -24.0665 -21.1849 6.94778 -23.9109 -22.0493 -21.1347 26.0341 TIMING: 49461500 CPU: 72001.2, 0.00846424/step Wall: 72001.2, 0.00846425/step, 1.26611 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49461500 1861.7081 10224.0797 6920.1430 76.0759 -67698.0566 -498.5194 0.0000 0.0000 21772.2939 -27342.2755 307.6753 -49114.5694 -27173.7778 309.1298 411.8648 419.3173 311717.7799 10.3180 10.8094 PRESSURE: 49462000 350.275 54.9867 -125.829 54.9867 75.7627 -129.334 -125.829 -129.334 1076.32 GPRESSURE: 49462000 525.059 -35.8306 -0.183223 17.9228 42.616 -144.074 -261.848 -78.2422 983.888 PRESSAVG: 49462000 -7.77796 -72.5617 21.9268 -72.5617 46.3372 -37.8966 21.9268 -37.8966 -2.25707 GPRESSAVG: 49462000 -6.7845 -71.2456 21.4788 -75.0032 47.2391 -38.3185 20.9493 -37.6408 -3.12267 TIMING: 49462000 CPU: 72005.4, 0.00842722/step Wall: 72005.4, 0.00842722/step, 1.2594 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49462000 1882.6003 10270.5057 6836.2585 75.9550 -67838.5545 -369.4703 0.0000 0.0000 22086.3789 -27056.3265 312.1138 -49142.7054 -26870.9372 309.8765 500.7858 517.1877 311632.0514 12.1007 12.4440 PRESSURE: 49462500 -542.604 -85.8216 -281.466 -85.8216 -422.43 -116.73 -281.466 -116.73 -317.879 GPRESSURE: 49462500 -394.36 -111.004 -281.994 -67.1489 -434.243 -149.07 -10.2755 2.65714 -445.079 PRESSAVG: 49462500 -38.6068 -25.2065 -32.5686 -25.2065 0.555241 -65.8299 -32.5686 -65.8299 -4.89692 GPRESSAVG: 49462500 -38.3984 -28.2791 -32.2023 -24.633 -0.172956 -65.1092 -32.0401 -64.8571 -4.96935 TIMING: 49462500 CPU: 72009.6, 0.00846856/step Wall: 72009.6, 0.00846856/step, 1.2644 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49462500 1932.9152 10399.7176 6857.9725 86.9128 -67676.2704 -697.5803 0.0000 0.0000 21794.2343 -27302.0983 307.9853 -49096.3326 -27127.6272 310.4755 -427.6375 -424.5604 311945.4942 -14.3162 -14.5136 LDB: ============= START OF LOAD BALANCING ============== 72013.5 LDB: ============== END OF LOAD BALANCING =============== 72013.5 LDB: =============== DONE WITH MIGRATION ================ 72013.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72013.9 LDB: Largest compute 1268 load 0.039322 is 13.2% of average load 0.297552 LDB: Average compute 0.010208 is 3.4% of average load 0.297552 LDB: TIME 72013.9 LOAD: AVG 0.297552 MAX 0.32533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72013.9 LOAD: AVG 0.297552 MAX 0.32533 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72013.9 LOAD: AVG 0.297552 MAX 0.313593 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72013.9 LDB: =============== DONE WITH MIGRATION ================ 72013.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49463000 -237.274 -362.618 -72.9552 -362.618 -176.131 142.857 -72.9552 142.857 296.843 GPRESSURE: 49463000 -302.034 -233.399 -83.6241 -259.729 -108.526 98.8089 -73.9996 51.6557 303.429 PRESSAVG: 49463000 -5.16586 -26.1033 5.27993 -26.1033 39.1243 -42.4372 5.27993 -42.4372 16.2898 GPRESSAVG: 49463000 -5.37792 -23.1646 7.60265 -25.4934 39.9393 -41.6419 5.52339 -44.2732 17.0778 TIMING: 49463000 CPU: 72013.9, 0.00844325/step Wall: 72013.9, 0.00844325/step, 1.25945 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49463000 1896.2218 10225.6007 6866.6790 73.2076 -67672.0020 -626.9876 0.0000 0.0000 21862.1238 -27375.1566 308.9447 -49237.2804 -27198.1273 309.1560 -38.8538 -35.7104 311526.5629 16.7494 17.2131 PRESSURE: 49463500 -0.765159 171.653 -142.309 171.653 182.002 -46.4466 -142.309 -46.4466 4.77596 GPRESSURE: 49463500 118.969 381.403 -196.018 142.294 185.476 2.72752 22.2314 -33.8831 30.1943 PRESSAVG: 49463500 -22.5181 -59.4779 -65.1097 -59.4779 22.4306 -61.9486 -65.1097 -61.9486 -5.2546 GPRESSAVG: 49463500 -20.5081 -58.7374 -66.5169 -58.3409 22.035 -63.1004 -64.4193 -62.9755 -6.19584 TIMING: 49463500 CPU: 72018, 0.00837615/step Wall: 72018, 0.00837615/step, 1.24828 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49463500 1867.4383 10254.4982 6889.9749 74.7779 -67741.9155 -551.4500 0.0000 0.0000 21885.6077 -27321.0685 309.2766 -49206.6762 -27143.3089 309.1339 62.0042 111.5464 311493.0000 -1.7807 -1.5563 PRESSURE: 49464000 96.3936 -6.67199 -170.511 -6.67199 -94.2999 19.6222 -170.511 19.6222 142.242 GPRESSURE: 49464000 65.8675 52.9574 -311.973 -66.3517 -178.683 -23.9081 -272.849 117.382 266.261 PRESSAVG: 49464000 -127.93 -45.9849 -26.0403 -45.9849 72.2394 -27.8285 -26.0403 -27.8285 -13.7173 GPRESSAVG: 49464000 -127.216 -46.3645 -26.3261 -46.8281 70.8796 -29.1326 -28.7155 -26.2512 -14.2282 TIMING: 49464000 CPU: 72022.2, 0.0083677/step Wall: 72022.2, 0.0083677/step, 1.24586 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49464000 1859.9336 10304.7749 6896.3702 69.8569 -67418.9077 -723.3226 0.0000 0.0000 21771.0930 -27240.2018 307.6583 -49011.2948 -27075.6594 309.5374 48.1120 51.1484 313746.5672 -23.1360 -23.5215 LDB: ============= START OF LOAD BALANCING ============== 72027 LDB: ============== END OF LOAD BALANCING =============== 72027 LDB: =============== DONE WITH MIGRATION ================ 72027 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72027.3 LDB: Largest compute 1888 load 0.039837 is 13.4% of average load 0.297426 LDB: Average compute 0.010197 is 3.4% of average load 0.297426 LDB: TIME 72027.3 LOAD: AVG 0.297426 MAX 0.325049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72027.3 LOAD: AVG 0.297426 MAX 0.325049 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72027.3 LOAD: AVG 0.297426 MAX 0.313671 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72027.3 LDB: =============== DONE WITH MIGRATION ================ 72027.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49464500 122.099 -359.103 -167.781 -359.103 461.415 15.0331 -167.781 15.0331 -111.585 GPRESSURE: 49464500 254.824 -227.793 -271.366 -194.088 346.478 44.2223 5.51322 41.3019 -106.914 PRESSAVG: 49464500 -68.926 -16.8689 -21.5343 -16.8689 40.7938 -52.5394 -21.5343 -52.5394 10.9974 GPRESSAVG: 49464500 -67.8376 -16.6435 -20.931 -17.6889 42.3617 -51.135 -21.9435 -53.7962 10.0906 TIMING: 49464500 CPU: 72026.5, 0.00844873/step Wall: 72026.5, 0.00844872/step, 1.25675 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49464500 1828.9754 10272.7636 6860.0095 79.6770 -67541.9119 -759.1684 0.0000 0.0000 21867.7685 -27391.8863 309.0245 -49259.6549 -27217.9966 308.6505 157.3096 164.7960 311749.3566 -5.7116 -5.1284 WRITING COORDINATES TO DCD FILE AT STEP 49465000 WRITING COORDINATES TO RESTART FILE AT STEP 49465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49465000 237.345 -32.3884 106.662 -32.3884 22.93 5.22134 106.662 5.22134 180.311 GPRESSURE: 49465000 198.351 4.66557 19.9025 -124.881 85.8827 114.202 157.045 -49.4871 163.31 PRESSAVG: 49465000 -5.42483 10.1517 29.6914 10.1517 30.0509 -3.34021 29.6914 -3.34021 24.7094 GPRESSAVG: 49465000 -5.65049 12.2615 30.3422 9.52813 30.8729 -2.28027 28.2878 -5.83753 24.5034 TIMING: 49465000 CPU: 72030.7, 0.00842487/step Wall: 72030.7, 0.00842487/step, 1.25203 hours remaining, 3852.460938 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: 49465000 1854.1596 10473.0189 6873.8808 71.5137 -67517.3253 -773.6835 0.0000 0.0000 21738.9076 -27279.5283 307.2035 -49018.4359 -27114.8507 308.8034 146.8623 149.1813 312816.8260 16.4451 16.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49465000 PRESSURE: 49465500 542.102 -313.534 -332.062 -313.534 575.179 313.288 -332.062 313.288 508.926 GPRESSURE: 49465500 506.398 -392.361 -325.655 -493.74 667.935 240.101 -454.492 352.51 529.976 PRESSAVG: 49465500 54.8402 -16.7579 -2.57604 -16.7579 -28.4331 -5.73509 -2.57604 -5.73509 23.168 GPRESSAVG: 49465500 55.1585 -18.7829 -4.07688 -16.5388 -27.7567 -5.89071 -2.87529 -4.68776 22.5218 TIMING: 49465500 CPU: 72034.9, 0.00849011/step Wall: 72034.9, 0.00849011/step, 1.26055 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49465500 1852.3525 10362.9015 6875.1255 79.6895 -67940.5919 -442.5867 0.0000 0.0000 22274.9283 -26938.1813 314.7783 -49213.1096 -26769.4519 310.7846 542.0691 568.1029 310322.0912 16.5250 16.6412 LDB: ============= START OF LOAD BALANCING ============== 72040.5 LDB: ============== END OF LOAD BALANCING =============== 72040.5 LDB: =============== DONE WITH MIGRATION ================ 72040.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72040.9 LDB: Largest compute 2945 load 0.040095 is 13.6% of average load 0.295483 LDB: Average compute 0.010132 is 3.4% of average load 0.295483 LDB: TIME 72040.9 LOAD: AVG 0.295483 MAX 0.318417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72040.9 LOAD: AVG 0.295483 MAX 0.318417 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72040.9 LOAD: AVG 0.295483 MAX 0.311602 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72040.9 LDB: =============== DONE WITH MIGRATION ================ 72040.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49466000 -183.824 -300.194 -54.6076 -300.194 -468.986 23.9524 -54.6076 23.9524 142.516 GPRESSURE: 49466000 -53.1717 -282.509 -183.658 -230.487 -404.471 -43.0926 -80.2763 146.729 46.8208 PRESSAVG: 49466000 -72.1185 5.12586 -78.9999 5.12586 32.1468 44.3548 -78.9999 44.3548 -0.83347 GPRESSAVG: 49466000 -71.5429 6.92798 -77.2171 4.99027 31.9814 43.595 -78.8796 44.6863 1.09154 TIMING: 49466000 CPU: 72039.1, 0.00848085/step Wall: 72039.1, 0.00848085/step, 1.25799 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49466000 1893.9202 10471.2180 6868.9145 85.7851 -67769.9482 -539.7535 0.0000 0.0000 21893.1076 -27096.7562 309.3826 -48989.8638 -26927.3347 311.0004 -170.0981 -136.9405 313266.7888 -13.6017 -12.8233 PRESSURE: 49466500 -113.97 5.59074 214.182 5.59074 -196.534 52.0527 214.182 52.0527 -281.662 GPRESSURE: 49466500 12.524 -112.632 84.4709 61.747 -235.941 198.586 237.601 128.451 -270.065 PRESSAVG: 49466500 -11.4107 -31.0308 21.7312 -31.0308 -6.81807 -1.45988 21.7312 -1.45988 -21.0242 GPRESSAVG: 49466500 -12.1169 -30.8738 21.2761 -30.952 -5.2124 -1.52804 20.3939 -1.39231 -19.9972 TIMING: 49466500 CPU: 72043.4, 0.00844373/step Wall: 72043.4, 0.00844373/step, 1.25131 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49466500 1856.4865 10286.2119 6876.1879 72.8980 -67868.5539 -438.7608 0.0000 0.0000 21915.4264 -27300.1040 309.6980 -49215.5304 -27126.2905 309.8743 -197.3887 -164.4938 312326.8519 -13.0843 -12.4422 PRESSURE: 49467000 223.172 -165.566 247.266 -165.566 -86.3058 47.4993 247.266 47.4993 29.2353 GPRESSURE: 49467000 221.657 -170.052 273.471 -60.2119 6.99807 27.6556 218.927 111.722 58.5596 PRESSAVG: 49467000 38.6783 -13.1838 19.6543 -13.1838 -46.2843 -57.6162 19.6543 -57.6162 29.1645 GPRESSAVG: 49467000 37.7832 -13.9152 19.9366 -14.3098 -47.2344 -56.1621 17.6165 -59.7657 27.5723 TIMING: 49467000 CPU: 72047.6, 0.00839069/step Wall: 72047.6, 0.00839069/step, 1.24229 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49467000 1879.7252 10300.4557 6916.6548 84.0958 -67704.5174 -621.6566 0.0000 0.0000 21924.0134 -27221.2293 309.8193 -49145.2426 -27047.4905 309.9352 55.3671 95.7382 311881.3080 7.1862 6.0404 PRESSURE: 49467500 -177.3 -221.796 -59.2195 -221.796 -17.6022 483.37 -59.2195 483.37 -334.407 GPRESSURE: 49467500 -93.5204 -240.963 -60.3916 -29.44 -171.811 404.581 -254.055 423.372 -281.645 PRESSAVG: 49467500 -14.0075 -87.8319 -29.8354 -87.8319 -14.9586 -21.6451 -29.8354 -21.6451 -1.48645 GPRESSAVG: 49467500 -13.6487 -89.8003 -31.748 -86.8138 -16.9272 -20.7005 -29.6889 -20.7065 0.17677 TIMING: 49467500 CPU: 72051.8, 0.00840469/step Wall: 72051.8, 0.00840469/step, 1.24319 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49467500 1839.9936 10294.3637 6869.1612 84.1993 -67757.4863 -506.4560 0.0000 0.0000 21952.9889 -27223.2358 310.2288 -49176.2247 -27051.3265 309.6610 -176.4363 -182.3254 313231.0896 -10.1509 -10.1330 LDB: ============= START OF LOAD BALANCING ============== 72054 LDB: ============== END OF LOAD BALANCING =============== 72054 LDB: =============== DONE WITH MIGRATION ================ 72054 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72054.3 LDB: Largest compute 754 load 0.037109 is 12.5% of average load 0.296615 LDB: Average compute 0.010174 is 3.4% of average load 0.296615 LDB: TIME 72054.3 LOAD: AVG 0.296615 MAX 0.320955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72054.3 LOAD: AVG 0.296615 MAX 0.320955 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72054.3 LOAD: AVG 0.296615 MAX 0.312601 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72054.3 LDB: =============== DONE WITH MIGRATION ================ 72054.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49468000 -188.181 -73.1085 -163.999 -73.1085 471.654 381.365 -163.999 381.365 280.446 GPRESSURE: 49468000 -112.411 83.0872 -123.852 -65.1928 478.202 450.472 -119.722 475.311 234.963 PRESSAVG: 49468000 57.6944 31.1408 -17.4159 31.1408 -33.83 38.6684 -17.4159 38.6684 -29.2584 GPRESSAVG: 49468000 57.6131 30.6533 -17.5276 32.1212 -32.2312 36.8323 -18.8168 38.6624 -29.7423 TIMING: 49468000 CPU: 72056, 0.00838435/step Wall: 72056, 0.00838435/step, 1.23902 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49468000 1846.8886 10238.7889 6928.9723 84.4237 -67983.7425 -317.5988 0.0000 0.0000 22078.9627 -27123.3051 312.0090 -49202.2678 -26942.7191 309.8261 187.9728 200.2512 312850.6948 -1.7980 -1.4535 PRESSURE: 49468500 291.443 -108.31 360.731 -108.31 -28.3575 96.1347 360.731 96.1347 -181.447 GPRESSURE: 49468500 315.342 -134.564 178.017 -132.434 -32.0611 209.257 198.99 121.849 -60.6745 PRESSAVG: 49468500 62.0364 17.7635 -45.157 17.7635 -36.8754 58.9947 -45.157 58.9947 -16.8749 GPRESSAVG: 49468500 60.7375 18.2704 -44.6262 15.7509 -36.0333 59.4026 -43.0532 58.9294 -15.8518 TIMING: 49468500 CPU: 72060.2, 0.00838538/step Wall: 72060.2, 0.00838538/step, 1.23801 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49468500 1885.1160 10454.6061 6834.8891 95.9436 -67536.9084 -617.0772 0.0000 0.0000 21726.2730 -27157.1579 307.0249 -48883.4309 -26984.6521 309.3776 27.2129 74.2023 313607.4242 2.7621 2.9508 PRESSURE: 49469000 7.65531 615.654 -185.289 615.654 405.002 61.8521 -185.289 61.8521 203.48 GPRESSURE: 49469000 121.031 653.944 -123.287 552.442 445.146 155.467 -170.887 31.1905 140.112 PRESSAVG: 49469000 2.10234 42.3483 -111.325 42.3483 10.9863 -7.98338 -111.325 -7.98338 10.9835 GPRESSAVG: 49469000 4.76435 41.8664 -110.945 44.1897 11.8056 -8.47747 -110.262 -5.22252 11.092 TIMING: 49469000 CPU: 72064.4, 0.00844579/step Wall: 72064.4, 0.00844579/step, 1.24575 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49469000 1870.7578 10401.4608 6836.3371 86.3591 -68050.3206 -346.5973 0.0000 0.0000 21918.6351 -27283.3679 309.7433 -49202.0030 -27110.2018 310.0628 205.3790 235.4295 312740.5827 8.0241 9.2207 LDB: ============= START OF LOAD BALANCING ============== 72067.4 LDB: ============== END OF LOAD BALANCING =============== 72067.4 LDB: =============== DONE WITH MIGRATION ================ 72067.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72067.8 LDB: Largest compute 754 load 0.037626 is 12.7% of average load 0.296541 LDB: Average compute 0.010139 is 3.4% of average load 0.296541 LDB: TIME 72067.8 LOAD: AVG 0.296541 MAX 0.318968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72067.8 LOAD: AVG 0.296541 MAX 0.318968 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72067.8 LOAD: AVG 0.296541 MAX 0.311819 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72067.8 LDB: =============== DONE WITH MIGRATION ================ 72067.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49469500 -851.987 -84.0745 -214.102 -84.0745 -438.129 -272.02 -214.102 -272.02 -242.596 GPRESSURE: 49469500 -792.372 11.3568 -125.57 -142.976 -409.293 -251.443 -119.227 -266.013 -276.562 PRESSAVG: 49469500 24.7488 59.6464 -27.8695 59.6464 17.9044 15.6796 -27.8695 15.6796 -13.8903 GPRESSAVG: 49469500 23.7127 61.2266 -29.2433 57.6865 17.7407 16.8827 -27.9487 16.8209 -15.3135 TIMING: 49469500 CPU: 72068.6, 0.00839176/step Wall: 72068.6, 0.00839176/step, 1.23662 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49469500 1891.1106 10410.0710 6760.8622 87.0262 -68058.3140 -587.9278 0.0000 0.0000 21787.6103 -27709.5616 307.8917 -49497.1719 -27531.5464 308.3252 -510.9039 -492.7423 312759.3386 9.5877 8.7133 WRITING COORDINATES TO DCD FILE AT STEP 49470000 WRITING COORDINATES TO RESTART FILE AT STEP 49470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49470000 506.602 -295.758 89.7039 -295.758 -4.26245 219.81 89.7039 219.81 -669.426 GPRESSURE: 49470000 434.137 -319.864 112.227 -155.84 217.8 209.554 24.2039 380.321 -805.317 PRESSAVG: 49470000 -17.4816 -13.2208 -56.4598 -13.2208 36.8285 20.7234 -56.4598 20.7234 5.9319 GPRESSAVG: 49470000 -18.0047 -11.8139 -57.7854 -12.2465 37.9507 20.0065 -55.5589 21.2558 7.91908 TIMING: 49470000 CPU: 72072.8, 0.00835883/step Wall: 72072.8, 0.00835883/step, 1.23061 hours remaining, 3852.460938 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: 49470000 1897.7166 10396.5655 6860.7164 90.1048 -67921.1346 -454.6696 0.0000 0.0000 21923.0618 -27207.6392 309.8059 -49130.7009 -27036.4130 308.8836 -55.6955 -51.1267 313196.9536 8.4263 9.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49470000 PRESSURE: 49470500 -43.7241 -171.838 -33.3217 -171.838 -181.254 -46.4338 -33.3217 -46.4338 -40.4898 GPRESSURE: 49470500 60.3543 -245.463 132.354 -1.32417 -15.1181 -42.0592 31.0522 -42.401 -232.401 PRESSAVG: 49470500 25.9562 -22.7241 -16.8585 -22.7241 -23.8014 -8.99153 -16.8585 -8.99153 -1.33916 GPRESSAVG: 49470500 26.7594 -24.0581 -17.9425 -23.2638 -24.2712 -7.03006 -18.1029 -10.7478 -1.69446 TIMING: 49470500 CPU: 72076.9, 0.00836248/step Wall: 72076.9, 0.00836248/step, 1.22998 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49470500 1876.7474 10399.3829 6826.2481 85.0041 -67584.3811 -567.8295 0.0000 0.0000 21888.8347 -27075.9935 309.3222 -48964.8282 -26910.1137 310.3718 -88.4893 -62.3881 312284.3183 0.2719 0.2646 LDB: ============= START OF LOAD BALANCING ============== 72080.9 LDB: ============== END OF LOAD BALANCING =============== 72080.9 LDB: =============== DONE WITH MIGRATION ================ 72080.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72081.2 LDB: Largest compute 754 load 0.038398 is 12.9% of average load 0.297146 LDB: Average compute 0.010200 is 3.4% of average load 0.297146 LDB: TIME 72081.2 LOAD: AVG 0.297146 MAX 0.327103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72081.2 LOAD: AVG 0.297146 MAX 0.327103 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72081.2 LOAD: AVG 0.297146 MAX 0.313224 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72081.2 LDB: =============== DONE WITH MIGRATION ================ 72081.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49471000 -846.939 -146.849 316.601 -146.849 206.478 251.123 316.601 251.123 -573.291 GPRESSURE: 49471000 -681.764 -298.816 282.302 -137.712 -40.6518 328.083 207.909 299.258 -458.532 PRESSAVG: 49471000 15.1663 36.0877 -19.1347 36.0877 -24.8166 14.3346 -19.1347 14.3346 -9.663 GPRESSAVG: 49471000 16.054 36.9534 -19.9617 36.0192 -24.5824 12.1217 -21.0122 15.0932 -8.82911 TIMING: 49471000 CPU: 72081.2, 0.00847613/step Wall: 72081.2, 0.00847613/step, 1.24552 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49471000 1897.2298 10333.2968 6882.5047 87.3637 -67399.0196 -976.0158 0.0000 0.0000 22037.7815 -27136.8589 311.4270 -49174.6403 -26963.0259 311.3241 -404.5840 -393.6492 312128.6065 -6.4378 -5.7859 PRESSURE: 49471500 -233.995 170.054 -29.1985 170.054 -338.896 -81.427 -29.1985 -81.427 -358.634 GPRESSURE: 49471500 -89.6909 166.059 2.04212 207.516 -291.809 -142.805 -167.566 -172.385 -431.462 PRESSAVG: 49471500 -22.6773 -15.3383 -70.8546 -15.3383 32.8622 25.6074 -70.8546 25.6074 -27.9357 GPRESSAVG: 49471500 -19.8559 -18.0191 -71.0323 -13.4882 32.925 24.152 -68.9982 27.2738 -27.5223 TIMING: 49471500 CPU: 72085.4, 0.0084234/step Wall: 72085.4, 0.0084234/step, 1.2366 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49471500 1872.7949 10294.7143 6810.9337 89.0893 -67748.8342 -556.5008 0.0000 0.0000 22152.6683 -27085.1345 313.0505 -49237.8028 -26907.7112 310.5060 -310.5085 -270.9875 312061.4369 -5.9169 -4.8177 PRESSURE: 49472000 -449.524 81.2119 114.543 81.2119 -272.249 126.775 114.543 126.775 71.5732 GPRESSURE: 49472000 -468.711 217.873 62.9336 72.0909 -174.826 140.364 -172.74 287.815 140.6 PRESSAVG: 49472000 -0.0245942 14.8024 -32.4708 14.8024 2.19556 -0.551376 -32.4708 -0.551376 -5.17936 GPRESSAVG: 49472000 1.69701 14.117 -32.979 15.3494 1.92795 0.43733 -35.2352 -2.14133 -5.31109 TIMING: 49472000 CPU: 72089.6, 0.00847808/step Wall: 72089.6, 0.00847808/step, 1.24345 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49472000 1946.7497 10384.2919 6811.8233 86.2565 -67736.7071 -588.8456 0.0000 0.0000 22092.2273 -27004.2040 312.1964 -49096.4313 -26830.4549 311.1385 -216.7333 -167.6459 311720.7687 -1.0028 -0.5620 LDB: ============= START OF LOAD BALANCING ============== 72094.4 LDB: ============== END OF LOAD BALANCING =============== 72094.4 LDB: =============== DONE WITH MIGRATION ================ 72094.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72094.8 LDB: Largest compute 1532 load 0.038000 is 12.8% of average load 0.296764 LDB: Average compute 0.010163 is 3.4% of average load 0.296764 LDB: TIME 72094.8 LOAD: AVG 0.296764 MAX 0.320749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72094.8 LOAD: AVG 0.296764 MAX 0.320749 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72094.8 LOAD: AVG 0.296764 MAX 0.312971 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72094.8 LDB: =============== DONE WITH MIGRATION ================ 72094.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49472500 414.411 -46.1567 -87.9915 -46.1567 189.822 -288.102 -87.9915 -288.102 106.358 GPRESSURE: 49472500 344.652 -129.06 2.64819 -34.1877 224.239 -222.171 -189.075 -304.59 187.14 PRESSAVG: 49472500 -15.723 -12.3378 -30.0743 -12.3378 -19.3108 -42.0825 -30.0743 -42.0825 -20.8532 GPRESSAVG: 49472500 -18.8694 -12.7066 -29.2491 -10.7263 -19.2024 -43.3706 -30.8491 -42.5419 -20.9992 TIMING: 49472500 CPU: 72093.9, 0.00855579/step Wall: 72093.9, 0.00855579/step, 1.25366 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49472500 1854.0818 10357.1517 6900.9983 78.6943 -67480.9687 -712.7364 0.0000 0.0000 21709.7850 -27292.9940 306.7919 -49002.7789 -27126.4349 311.9590 236.8635 252.0105 311685.9100 -18.6290 -19.6903 PRESSURE: 49473000 -380.748 102.306 -120.807 102.306 92.4739 201.392 -120.807 201.392 -34.2866 GPRESSURE: 49473000 -272.06 -18.3406 -180.187 231.882 4.10223 181.78 -160.319 212.081 -78.0328 PRESSAVG: 49473000 26.4032 20.2694 -13.77 20.2694 -36.9898 -100.131 -13.77 -100.131 -5.07899 GPRESSAVG: 49473000 29.5511 20.0399 -14.744 20.9671 -37.8708 -101.015 -13.5715 -99.3253 -4.28991 TIMING: 49473000 CPU: 72098.1, 0.00839611/step Wall: 72098.1, 0.00839611/step, 1.2291 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49473000 1872.5753 10418.1185 6764.5361 79.4019 -67754.5914 -560.8057 0.0000 0.0000 21971.3961 -27209.3692 310.4889 -49180.7653 -27033.5098 310.2417 -107.5204 -115.3303 312328.8865 -5.2218 -4.2032 PRESSURE: 49473500 458.547 343.059 71.7505 343.059 322.353 201.23 71.7505 201.23 455.794 GPRESSURE: 49473500 575.833 347.449 181.032 425.837 254.909 339.308 -19.0283 -16.1085 428.813 PRESSAVG: 49473500 -11.0315 -18.3157 -42.206 -18.3157 15.5106 -34.1392 -42.206 -34.1392 10.0008 GPRESSAVG: 49473500 -11.1851 -16.8998 -41.6299 -19.8875 16.3828 -33.7819 -42.8491 -34.3946 12.0149 TIMING: 49473500 CPU: 72102.3, 0.00839173/step Wall: 72102.3, 0.00839173/step, 1.22729 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49473500 1864.4154 10454.1179 6790.4551 75.3415 -68180.6751 -279.7268 0.0000 0.0000 21914.2910 -27361.7810 309.6819 -49276.0720 -27185.3699 309.5653 412.2313 419.8516 310851.1123 4.8266 5.7375 LDB: ============= START OF LOAD BALANCING ============== 72107.9 LDB: ============== END OF LOAD BALANCING =============== 72107.9 LDB: =============== DONE WITH MIGRATION ================ 72107.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72108.3 LDB: Largest compute 1268 load 0.037115 is 12.5% of average load 0.297403 LDB: Average compute 0.010188 is 3.4% of average load 0.297403 LDB: TIME 72108.3 LOAD: AVG 0.297403 MAX 0.323642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72108.3 LOAD: AVG 0.297403 MAX 0.323642 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72108.3 LOAD: AVG 0.297403 MAX 0.313373 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72108.3 LDB: =============== DONE WITH MIGRATION ================ 72108.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49474000 -4.3153 -140.489 241.578 -140.489 261.278 716.602 241.578 716.602 205.421 GPRESSURE: 49474000 -24.6806 -116.822 191.652 -23.8535 209.951 606.705 195.928 476.533 270.555 PRESSAVG: 49474000 47.4967 12.6664 -30.6902 12.6664 4.63503 -20.3119 -30.6902 -20.3119 -10.0974 GPRESSAVG: 49474000 48.1675 15.5696 -31.7482 13.1509 4.14906 -21.7336 -33.3735 -18.9454 -11.1948 TIMING: 49474000 CPU: 72106.5, 0.00850962/step Wall: 72106.5, 0.00850962/step, 1.24335 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49474000 1826.5284 10356.9713 6809.2733 83.5824 -67729.6000 -818.4941 0.0000 0.0000 21956.5161 -27515.2226 310.2786 -49471.7386 -27353.1308 309.6576 154.1279 151.9419 310754.8111 14.0114 13.7073 PRESSURE: 49474500 -445.051 -156.968 -14.7451 -156.968 -238.602 296.514 -14.7451 296.514 133.002 GPRESSURE: 49474500 -435.477 -97.0957 15.8462 -144.812 -132.372 245.757 42.0737 398.302 70.9831 PRESSAVG: 49474500 41.9693 -63.2166 -14.8103 -63.2166 -79.7434 -38.6254 -14.8103 -38.6254 -17.2181 GPRESSAVG: 49474500 42.6276 -65.9096 -15.713 -64.1136 -77.8554 -40.062 -12.457 -39.2172 -15.9374 TIMING: 49474500 CPU: 72110.7, 0.00838605/step Wall: 72110.7, 0.00838605/step, 1.22413 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49474500 1887.7020 10235.6056 6821.2414 80.5941 -68017.4154 -501.2475 0.0000 0.0000 21858.2062 -27635.3136 308.8893 -49493.5197 -27460.9939 309.0294 -183.5502 -165.6219 311339.3919 -18.3307 -17.0550 WRITING COORDINATES TO DCD FILE AT STEP 49475000 WRITING COORDINATES TO RESTART FILE AT STEP 49475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49475000 -103.823 217.942 181.771 217.942 -192.854 -32.9522 181.771 -32.9522 -772.463 GPRESSURE: 49475000 -173.35 457.01 189.898 134.152 -202.57 107.588 266.625 -180.149 -680.765 PRESSAVG: 49475000 -19.4054 -38.6255 27.7858 -38.6255 9.1075 -30.5719 27.7858 -30.5719 20.6842 GPRESSAVG: 49475000 -15.834 -38.1559 29.653 -39.5352 8.34977 -29.7125 29.0686 -30.6572 20.5323 TIMING: 49475000 CPU: 72115, 0.0084196/step Wall: 72115, 0.0084196/step, 1.22786 hours remaining, 3852.460938 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: 49475000 1811.0061 10279.1783 6828.7940 82.3110 -68015.8020 -652.7786 0.0000 0.0000 21923.1814 -27744.1097 309.8075 -49667.2912 -27578.0152 308.2859 -356.3798 -352.2282 310428.1573 3.4621 4.3494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49475000 PRESSURE: 49475500 99.0444 -438.828 588.265 -438.828 39.7409 -13.1358 588.265 -13.1358 -81.7227 GPRESSURE: 49475500 308.683 -483.673 505.177 -338.326 8.31139 151.134 433.06 112.477 -118.629 PRESSAVG: 49475500 -36.4231 -80.3669 28.1221 -80.3669 46.3612 -30.583 28.1221 -30.583 -6.9225 GPRESSAVG: 49475500 -35.774 -80.5125 29.3413 -78.2323 45.4744 -32.2879 26.2153 -28.5121 -5.96751 TIMING: 49475500 CPU: 72119.2, 0.00847478/step Wall: 72119.2, 0.00847479/step, 1.23473 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49475500 1817.3358 10322.8593 6839.7617 79.4316 -67544.7888 -680.3900 0.0000 0.0000 21890.2462 -27275.5442 309.3421 -49165.7904 -27107.7126 308.3926 19.0209 66.1218 312088.0047 1.0052 1.2443 LDB: ============= START OF LOAD BALANCING ============== 72121.4 LDB: ============== END OF LOAD BALANCING =============== 72121.4 LDB: =============== DONE WITH MIGRATION ================ 72121.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72121.8 LDB: Largest compute 144 load 0.039615 is 13.3% of average load 0.297006 LDB: Average compute 0.010202 is 3.4% of average load 0.297006 LDB: TIME 72121.8 LOAD: AVG 0.297006 MAX 0.322846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72121.8 LOAD: AVG 0.297006 MAX 0.322846 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72121.8 LOAD: AVG 0.297006 MAX 0.313008 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72121.8 LDB: =============== DONE WITH MIGRATION ================ 72121.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49476000 -155.697 -144.266 146.277 -144.266 238.955 215.66 146.277 215.66 642.158 GPRESSURE: 49476000 -107.553 -129.931 159.552 -106.346 283.565 281.196 60.2437 305.478 617.074 PRESSAVG: 49476000 -28.8804 -29.3179 26.3268 -29.3179 33.0879 26.1366 26.3268 26.1366 13.4885 GPRESSAVG: 49476000 -30.0048 -27.2346 26.5096 -29.4907 35.7396 27.364 26.2288 23.8381 12.342 TIMING: 49476000 CPU: 72123.4, 0.00841748/step Wall: 72123.4, 0.00841748/step, 1.22521 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49476000 1850.2906 10250.4618 6775.2305 91.2910 -68042.0461 -345.4174 0.0000 0.0000 21722.1664 -27698.0231 306.9669 -49420.1895 -27525.5559 307.9608 241.8052 264.3622 311067.0598 5.8986 6.0256 PRESSURE: 49476500 231.976 -22.2577 168.713 -22.2577 -594.102 234.945 168.713 234.945 363.192 GPRESSURE: 49476500 289.199 -109.81 114.127 39.6111 -531.804 259.895 69.518 67.7479 246.862 PRESSAVG: 49476500 -24.0197 -7.88576 -44.7864 -7.88576 33.759 -14.8046 -44.7864 -14.8046 -9.49754 GPRESSAVG: 49476500 -22.7122 -8.54761 -45.4213 -11.3271 32.5839 -17.2205 -44.886 -14.386 -8.85016 TIMING: 49476500 CPU: 72127.6, 0.00841962/step Wall: 72127.6, 0.00841962/step, 1.22435 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49476500 1854.8606 10356.2414 6819.4367 81.5408 -67602.2873 -804.1295 0.0000 0.0000 21984.7801 -27309.5574 310.6780 -49294.3374 -27142.0302 308.1168 0.3554 1.4191 311488.3846 0.0806 0.3405 PRESSURE: 49477000 -583.93 210.148 -88.6058 210.148 61.0343 -55.8667 -88.6058 -55.8667 -370.456 GPRESSURE: 49477000 -582.505 307.403 -79.8564 162.743 -7.22125 -109.932 -43.8822 -200.26 -205.368 PRESSAVG: 49477000 13.1741 8.2202 -12.9942 8.2202 47.2922 -17.97 -12.9942 -17.97 -16.9058 GPRESSAVG: 49477000 11.0722 10.3301 -11.3947 8.43373 45.6281 -16.2931 -12.999 -18.1024 -15.3524 TIMING: 49477000 CPU: 72131.8, 0.00838486/step Wall: 72131.8, 0.00838486/step, 1.21813 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49477000 1882.0864 10496.4693 6814.8714 85.6389 -67743.3316 -520.8412 0.0000 0.0000 22009.5479 -26975.5590 311.0280 -48985.1068 -26810.0502 310.7280 -297.7838 -265.0312 311044.1819 14.5202 13.7826 LDB: ============= START OF LOAD BALANCING ============== 72134.9 LDB: ============== END OF LOAD BALANCING =============== 72134.9 LDB: =============== DONE WITH MIGRATION ================ 72134.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72135.2 LDB: Largest compute 952 load 0.037384 is 12.5% of average load 0.298008 LDB: Average compute 0.010208 is 3.4% of average load 0.298008 LDB: TIME 72135.2 LOAD: AVG 0.298008 MAX 0.319094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72135.2 LOAD: AVG 0.298008 MAX 0.319094 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72135.2 LOAD: AVG 0.298008 MAX 0.314088 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72135.2 LDB: =============== DONE WITH MIGRATION ================ 72135.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49477500 160.155 37.2967 -302.174 37.2967 -371.21 248.501 -302.174 248.501 108.361 GPRESSURE: 49477500 438.886 117.78 -275.544 166.739 -437.462 174.33 -370.802 242.053 -13.9317 PRESSAVG: 49477500 -84.4765 -58.0574 72.0546 -58.0574 63.4782 -11.6594 72.0546 -11.6594 -14.3291 GPRESSAVG: 49477500 -83.6808 -57.9442 69.8082 -56.86 61.1695 -13.2638 71.9902 -11.8998 -14.5073 TIMING: 49477500 CPU: 72136, 0.00842208/step Wall: 72136, 0.00842208/step, 1.22237 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49477500 1818.2080 10287.7139 6882.5542 85.6825 -67581.3995 -548.2373 0.0000 0.0000 21899.4550 -27156.0232 309.4723 -49055.4782 -26982.6037 310.5605 -34.2314 -4.1692 311373.5191 -11.7758 -12.3396 PRESSURE: 49478000 -754.843 132.408 222.074 132.408 230.462 -21.0743 222.074 -21.0743 -563.295 GPRESSURE: 49478000 -727.076 120.84 138.576 197.39 270.79 34.2484 97.8266 20.8005 -552.138 PRESSAVG: 49478000 -106.236 -27.6112 -1.85269 -27.6112 54.8673 -9.27022 -1.85269 -9.27022 9.59316 GPRESSAVG: 49478000 -103.794 -27.0759 -0.814229 -26.4142 55.6748 -8.9335 -3.50092 -10.9978 9.14606 TIMING: 49478000 CPU: 72140.2, 0.00845829/step Wall: 72140.2, 0.0084583/step, 1.22645 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49478000 1860.3258 10418.5200 6855.8261 80.7272 -67639.8665 -762.7810 0.0000 0.0000 22037.4902 -27149.7583 311.4229 -49187.2484 -26976.7302 310.6995 -362.5586 -336.1414 311288.5493 -13.9251 -12.9911 PRESSURE: 49478500 369.878 -112.74 175.521 -112.74 114.871 -53.5397 175.521 -53.5397 42.0101 GPRESSURE: 49478500 426.483 -190.051 129.527 -52.7609 174.777 157.467 364.99 -126.721 -19.4846 PRESSAVG: 49478500 -48.8361 0.0454692 59.6153 0.0454693 50.8539 -5.86396 59.6153 -5.86396 -0.288132 GPRESSAVG: 49478500 -51.5029 0.0217151 57.3744 -1.97485 52.2193 -4.62476 60.5038 -6.45093 -0.91255 TIMING: 49478500 CPU: 72144.5, 0.00842235/step Wall: 72144.5, 0.00842235/step, 1.22007 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49478500 1841.8963 10527.5855 6850.5916 83.4583 -67463.7605 -629.7069 0.0000 0.0000 22008.8415 -26781.0942 311.0181 -48789.9357 -26612.0241 310.5748 175.5865 193.9250 311040.1790 0.5766 -0.0654 LDB: ============= START OF LOAD BALANCING ============== 72148.4 LDB: ============== END OF LOAD BALANCING =============== 72148.4 LDB: =============== DONE WITH MIGRATION ================ 72148.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72148.7 LDB: Largest compute 754 load 0.039598 is 13.3% of average load 0.297115 LDB: Average compute 0.010215 is 3.4% of average load 0.297115 LDB: TIME 72148.7 LOAD: AVG 0.297115 MAX 0.32074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72148.7 LOAD: AVG 0.297115 MAX 0.32074 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72148.7 LOAD: AVG 0.297115 MAX 0.313148 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72148.7 LDB: =============== DONE WITH MIGRATION ================ 72148.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49479000 -189.168 122.802 34.2825 122.802 74.6766 62.2921 34.2825 62.2921 -201.129 GPRESSURE: 49479000 -148.78 49.3089 120.232 18.2553 29.8103 119.796 53.1148 -199.657 -190.627 PRESSAVG: 49479000 -40.5351 2.74505 21.9416 2.74505 11.0747 40.9828 21.9416 40.9828 8.91918 GPRESSAVG: 49479000 -37.5551 2.53739 23.1148 2.71071 9.44705 40.5013 23.412 41.3554 10.9388 TIMING: 49479000 CPU: 72148.7, 0.00844437/step Wall: 72148.7, 0.00844437/step, 1.22209 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49479000 1944.9520 10427.2889 6847.2431 79.0576 -67477.7563 -817.9417 0.0000 0.0000 22044.0820 -26953.0743 311.5161 -48997.1564 -26785.9919 312.3086 -105.2070 -103.1989 312281.4195 -6.8470 -5.7231 PRESSURE: 49479500 -17.7923 -107.788 23.3269 -107.788 197.748 -149.484 23.3269 -149.484 -749.972 GPRESSURE: 49479500 -29.0662 -37.0216 98.0361 -114.761 186.679 -220.28 0.145322 -112.312 -672.957 PRESSAVG: 49479500 93.715 31.667 -44.0885 31.667 -26.7523 30.6035 -44.0885 30.6035 -13.1711 GPRESSAVG: 49479500 91.8617 32.982 -45.2852 32.5635 -26.7658 31.9575 -43.5018 29.6423 -13.7184 TIMING: 49479500 CPU: 72152.9, 0.00843573/step Wall: 72152.9, 0.00843573/step, 1.21967 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49479500 1823.3885 10313.5164 6867.3311 103.3728 -67376.2425 -781.8567 0.0000 0.0000 22059.2474 -26991.2431 311.7304 -49050.4904 -26817.7485 311.7310 -190.0054 -171.7813 312309.2092 17.9305 17.1258 WRITING COORDINATES TO DCD FILE AT STEP 49480000 WRITING COORDINATES TO RESTART FILE AT STEP 49480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49480000 -105.848 60.78 129.539 60.78 242.651 42.7678 129.539 42.7678 -54.0853 GPRESSURE: 49480000 -85.3404 258.749 132.297 -21.6828 436.098 84.5089 160.91 -123.417 -127.751 PRESSAVG: 49480000 32.7934 21.0408 5.25264 21.0408 -35.7963 -16.2843 5.25264 -16.2843 -15.3572 GPRESSAVG: 49480000 32.19 21.8301 7.51646 23.4653 -37.2265 -15.3399 5.19872 -13.3481 -14.1666 TIMING: 49480000 CPU: 72157.1, 0.00844192/step Wall: 72157.1, 0.00844193/step, 1.21939 hours remaining, 3852.460938 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: 49480000 1908.7563 10362.5397 6845.9117 84.8687 -67701.8928 -453.6616 0.0000 0.0000 22061.4881 -26891.9899 311.7620 -48953.4781 -26711.2126 310.9075 27.5727 74.3354 312315.3355 -6.1200 -6.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49480000 LDB: ============= START OF LOAD BALANCING ============== 72161.9 LDB: ============== END OF LOAD BALANCING =============== 72161.9 LDB: =============== DONE WITH MIGRATION ================ 72161.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72162.2 LDB: Largest compute 143 load 0.038136 is 12.9% of average load 0.296705 LDB: Average compute 0.010173 is 3.4% of average load 0.296705 LDB: TIME 72162.2 LOAD: AVG 0.296705 MAX 0.327384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72162.2 LOAD: AVG 0.296705 MAX 0.327384 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72162.2 LOAD: AVG 0.296705 MAX 0.312822 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72162.2 LDB: =============== DONE WITH MIGRATION ================ 72162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49480500 -517.374 380.873 136.26 380.873 -242.435 -205.11 136.26 -205.11 -428.782 GPRESSURE: 49480500 -330.743 416.067 17.1725 336.652 -384.264 -119.935 107.988 -112.426 -448.173 PRESSAVG: 49480500 16.9911 -12.335 -51.3371 -12.335 -40.924 37.325 -51.3371 37.325 -12.2873 GPRESSAVG: 49480500 19.8572 -12.4041 -51.4978 -14.6621 -42.9331 39.347 -49.135 37.6059 -9.84189 TIMING: 49480500 CPU: 72161.4, 0.00847753/step Wall: 72161.4, 0.00847753/step, 1.22335 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49480500 1839.2524 10338.2819 6798.0434 76.5484 -67514.7004 -722.2474 0.0000 0.0000 22156.9634 -27027.8584 313.1112 -49184.8218 -26844.1047 311.4040 -396.1971 -387.7266 313532.4127 -12.0734 -10.9726 PRESSURE: 49481000 -494.987 -186.11 -268.589 -186.11 -439.467 36.8382 -268.589 36.8382 -120.878 GPRESSURE: 49481000 -506.579 -211.368 -300.691 -249.687 -372.972 31.0279 -180.71 -18.4874 -133.771 PRESSAVG: 49481000 35.7669 20.5185 -49.1443 20.5185 9.04799 -24.3805 -49.1443 -24.3805 -11.1328 GPRESSAVG: 49481000 37.137 19.4216 -48.5041 19.513 11.2988 -25.2632 -50.8683 -21.6104 -12.9554 TIMING: 49481000 CPU: 72165.5, 0.00838157/step Wall: 72165.5, 0.00838157/step, 1.20834 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49481000 1852.9719 10392.4131 6824.0508 91.2238 -67544.7567 -658.4309 0.0000 0.0000 22135.0390 -26907.4890 312.8014 -49042.5280 -26736.4303 311.3610 -351.7774 -337.7739 311772.2184 11.2274 11.8268 PRESSURE: 49481500 -393.095 -270.275 74.5757 -270.275 423.643 -50.9829 74.5757 -50.9829 -305.275 GPRESSURE: 49481500 -266.005 -249.201 79.2379 -223.268 273.085 172.479 211.286 15.1307 -119.974 PRESSAVG: 49481500 -11.8672 -23.2478 -12.9231 -23.2478 -14.3944 33.6459 -12.9231 33.6459 21.0837 GPRESSAVG: 49481500 -13.5704 -23.894 -12.9756 -24.6824 -15.4986 33.0261 -10.9061 33.1508 21.8533 TIMING: 49481500 CPU: 72169.7, 0.00834157/step Wall: 72169.7, 0.00834157/step, 1.20142 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49481500 1868.9391 10331.2827 6810.9884 83.7600 -67466.3548 -600.4718 0.0000 0.0000 21883.5751 -27088.2814 309.2478 -48971.8565 -26917.4786 310.6778 -91.5756 -37.6312 312055.7664 -1.7260 -2.4052 LDB: ============= START OF LOAD BALANCING ============== 72175.3 LDB: ============== END OF LOAD BALANCING =============== 72175.3 LDB: =============== DONE WITH MIGRATION ================ 72175.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72175.6 LDB: Largest compute 952 load 0.038073 is 12.8% of average load 0.296836 LDB: Average compute 0.010184 is 3.4% of average load 0.296836 LDB: TIME 72175.6 LOAD: AVG 0.296836 MAX 0.318424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72175.6 LOAD: AVG 0.296836 MAX 0.318424 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72175.6 LOAD: AVG 0.296836 MAX 0.313053 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72175.6 LDB: =============== DONE WITH MIGRATION ================ 72175.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49482000 -17.8677 -446.351 193.402 -446.351 -292.82 31.9902 193.402 31.9902 -249.688 GPRESSURE: 49482000 -43.2847 -265.659 89.5438 -143.254 -250.903 24.4542 142.844 -53.638 -195.191 PRESSAVG: 49482000 -45.672 -7.21536 17.4045 -7.21536 -9.43219 -15.4582 17.4045 -15.4582 -1.37067 GPRESSAVG: 49482000 -44.9202 -7.25426 17.3786 -8.09735 -8.72858 -15.8979 17.0671 -16.1378 0.33086 TIMING: 49482000 CPU: 72173.9, 0.00836861/step Wall: 72173.9, 0.00836861/step, 1.20415 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49482000 1854.3728 10308.1539 6794.9912 78.1370 -67284.3988 -821.1297 0.0000 0.0000 21803.4773 -27266.3962 308.1159 -49069.8735 -27096.2194 309.7613 -186.7921 -163.1263 311543.9575 -18.8250 -17.7726 PRESSURE: 49482500 -428.106 -251.251 -28.7563 -251.251 -1.13536 30.2698 -28.7563 30.2698 150.261 GPRESSURE: 49482500 -336.345 -438.542 -38.2048 -246.647 -43.4999 -105.952 372.696 119.487 121.396 PRESSAVG: 49482500 -8.63869 -14.8807 5.06181 -14.8807 -20.0899 -58.3583 5.06181 -58.3583 0.192918 GPRESSAVG: 49482500 -6.94871 -17.9065 6.0153 -14.5841 -20.8346 -58.9102 3.90304 -60.0415 -0.829188 TIMING: 49482500 CPU: 72178.1, 0.00834965/step Wall: 72178.1, 0.00834965/step, 1.20026 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49482500 1891.3226 10298.8751 6745.7443 80.5394 -67632.7539 -522.9031 0.0000 0.0000 21800.5072 -27338.6684 308.0740 -49139.1756 -27165.9976 309.6955 -92.9935 -86.1496 310599.3590 -9.5119 -9.5375 PRESSURE: 49483000 -368.952 212.557 29.4118 212.557 22.708 150.278 29.4118 150.278 -489.477 GPRESSURE: 49483000 -345.203 197.028 46.595 287.278 -33.8974 -77.9482 33.3836 28.269 -379.345 PRESSAVG: 49483000 -64.9614 24.1288 -4.02199 24.1288 95.9435 9.99636 -4.02198 9.99636 -19.1603 GPRESSAVG: 49483000 -64.1172 25.2446 -5.64045 23.7045 97.338 9.08064 -5.23096 10.489 -21.0933 TIMING: 49483000 CPU: 72182.2, 0.0083522/step Wall: 72182.2, 0.0083522/step, 1.19947 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49483000 1803.3809 10265.2477 6783.8659 88.0265 -67500.8132 -793.8620 0.0000 0.0000 21798.0262 -27556.1279 308.0389 -49354.1541 -27380.3330 308.5894 -278.5736 -252.8153 311473.1953 3.9406 4.0425 PRESSURE: 49483500 -663.11 51.5756 267.344 51.5756 -137.335 -51.7697 267.344 -51.7697 356.611 GPRESSURE: 49483500 -633.504 -10.9418 248.121 114.489 -159.04 -103.76 300.12 282.521 325.876 PRESSAVG: 49483500 -23.2086 2.6001 52.4259 2.6001 72.6644 44.7432 52.4259 44.7432 -10.2635 GPRESSAVG: 49483500 -23.4472 1.86801 54.897 2.73209 74.7783 43.0529 52.4358 46.3079 -11.4042 TIMING: 49483500 CPU: 72186.4, 0.00834419/step Wall: 72186.4, 0.00834419/step, 1.19716 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49483500 1862.2684 10295.1579 6808.5971 84.3655 -67721.8130 -654.0902 0.0000 0.0000 21911.7732 -27413.7410 309.6463 -49325.5142 -27240.2074 308.0140 -147.9445 -155.5559 310973.0935 13.0641 13.3090 LDB: ============= START OF LOAD BALANCING ============== 72188.7 LDB: ============== END OF LOAD BALANCING =============== 72188.7 LDB: =============== DONE WITH MIGRATION ================ 72188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72189 LDB: Largest compute 134 load 0.038207 is 12.8% of average load 0.297697 LDB: Average compute 0.010221 is 3.4% of average load 0.297697 LDB: TIME 72189 LOAD: AVG 0.297697 MAX 0.31968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72189 LOAD: AVG 0.297697 MAX 0.31968 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72189 LOAD: AVG 0.297697 MAX 0.313841 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72189 LDB: =============== DONE WITH MIGRATION ================ 72189 Info: useSync: 1 useProxySync: 0 PRESSURE: 49484000 -77.8061 -38.7764 -14.0841 -38.7764 -407.47 43.7901 -14.0841 43.7901 -615.836 GPRESSURE: 49484000 36.8046 -17.6608 131.829 -107.445 -541.11 99.7622 -37.1462 -54.147 -540.178 PRESSAVG: 49484000 -16.0612 -31.434 5.16322 -31.434 0.756961 36.9103 5.16322 36.9103 -10.3584 GPRESSAVG: 49484000 -13.8938 -31.0546 7.02119 -32.7334 -0.253274 37.4726 3.70117 37.4315 -9.75217 TIMING: 49484000 CPU: 72190.6, 0.00840367/step Wall: 72190.6, 0.00840367/step, 1.20453 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49484000 1884.7863 10265.3591 6812.9385 95.7978 -67713.2339 -727.6880 0.0000 0.0000 21867.2065 -27514.8337 309.0165 -49382.0402 -27352.7453 308.9933 -367.0373 -348.1613 311264.8169 -8.5542 -7.9664 PRESSURE: 49484500 62.9818 -41.1559 -49.3953 -41.1559 650.93 51.2139 -49.3953 51.2139 250.943 GPRESSURE: 49484500 42.5807 170.938 113.831 -95.8624 703.352 -90.4884 54.2791 -129.806 338.255 PRESSAVG: 49484500 -57.0948 15.1564 -24.4251 15.1564 42.4641 6.06502 -24.4251 6.06502 31.0125 GPRESSAVG: 49484500 -55.9991 13.9229 -23.65 16.0792 43.511 6.1778 -23.0736 6.3878 29.5861 TIMING: 49484500 CPU: 72194.8, 0.00839466/step Wall: 72194.8, 0.00839465/step, 1.20207 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49484500 1835.6938 10304.3679 6811.9643 68.6879 -68297.2145 -216.3311 0.0000 0.0000 22044.6147 -27448.2169 311.5236 -49492.8317 -27276.3700 308.2293 321.6183 361.3959 310766.0785 5.4606 5.6993 WRITING COORDINATES TO DCD FILE AT STEP 49485000 WRITING COORDINATES TO RESTART FILE AT STEP 49485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49485000 -28.6753 42.5831 -67.8361 42.5831 -192.723 226.268 -67.8361 226.268 381.756 GPRESSURE: 49485000 -11.8817 -24.1269 -130.979 -32.8226 -261.585 311.884 -69.2797 134.778 522.74 PRESSAVG: 49485000 -31.1461 21.8454 -33.8851 21.8454 76.6478 38.2928 -33.8851 38.2928 11.8035 GPRESSAVG: 49485000 -30.555 20.6256 -32.0405 20.0248 77.0126 37.953 -35.3641 35.7402 12.1615 TIMING: 49485000 CPU: 72199.1, 0.00848454/step Wall: 72199.1, 0.00848454/step, 1.21376 hours remaining, 3852.460938 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: 49485000 1894.4825 10272.9724 6854.2024 79.8829 -67555.0319 -677.7229 0.0000 0.0000 21795.2068 -27336.0079 307.9991 -49131.2147 -27163.1395 310.0805 53.4526 83.0911 311124.6441 19.1017 19.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49485000 LDB: ============= START OF LOAD BALANCING ============== 72202.1 LDB: ============== END OF LOAD BALANCING =============== 72202.1 LDB: =============== DONE WITH MIGRATION ================ 72202.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72202.5 LDB: Largest compute 754 load 0.037592 is 12.7% of average load 0.296912 LDB: Average compute 0.010185 is 3.4% of average load 0.296912 LDB: TIME 72202.5 LOAD: AVG 0.296912 MAX 0.326809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72202.5 LOAD: AVG 0.296912 MAX 0.326809 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72202.5 LOAD: AVG 0.296912 MAX 0.312947 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72202.5 LDB: =============== DONE WITH MIGRATION ================ 72202.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49485500 -42.8617 -40.5762 -72.3625 -40.5762 390.252 192.194 -72.3625 192.194 78.1042 GPRESSURE: 49485500 136.173 -348.574 -94.2025 101.45 198.003 362.356 -51.062 8.60902 118.968 PRESSAVG: 49485500 -9.35311 7.52026 28.0008 7.52026 -27.0071 -15.4285 28.0008 -15.4285 15.7731 GPRESSAVG: 49485500 -8.15194 8.0945 27.4636 7.98752 -27.6561 -15.2014 28.4778 -15.8013 16.4285 TIMING: 49485500 CPU: 72203.3, 0.00841297/step Wall: 72203.3, 0.00841297/step, 1.20235 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49485500 1899.5129 10424.5571 6789.9804 79.0384 -68042.2108 -372.8028 0.0000 0.0000 21981.8221 -27240.1028 310.6362 -49221.9248 -27066.5826 309.3719 141.8314 151.0481 311887.4288 -6.8624 -6.4598 PRESSURE: 49486000 -220.675 278.91 -179.662 278.91 -481.96 -175.527 -179.662 -175.527 -392.85 GPRESSURE: 49486000 -279.575 272.025 -16.1421 152.099 -453.679 -261.469 -104.666 -275.428 -385.796 PRESSAVG: 49486000 4.71123 -13.0226 24.2173 -13.0226 -18.5735 -1.64584 24.2173 -1.64584 61.3841 GPRESSAVG: 49486000 4.17796 -11.1904 25.8869 -12.7126 -16.8376 -1.86761 23.5519 -0.715896 61.0657 TIMING: 49486000 CPU: 72207.5, 0.00837619/step Wall: 72207.5, 0.00837619/step, 1.19593 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49486000 1880.3993 10419.6088 6862.4870 74.2909 -67887.8537 -650.4818 0.0000 0.0000 21859.7986 -27441.7510 308.9119 -49301.5496 -27271.8188 310.0822 -365.1615 -373.0166 312693.4050 15.8406 16.1353 PRESSURE: 49486500 -20.4632 51.8981 -120.701 51.8981 61.6111 347.604 -120.701 347.604 135.664 GPRESSURE: 49486500 -76.2873 -22.5841 -188.777 -40.632 154.274 257.238 39.8708 400.754 102.369 PRESSAVG: 49486500 20.1652 59.8223 8.72336 59.8223 -27.4503 30.0851 8.72336 30.0851 -5.67739 GPRESSAVG: 49486500 19.2665 58.7188 8.99879 59.666 -26.8016 30.7951 8.18447 30.4309 -4.09217 TIMING: 49486500 CPU: 72211.7, 0.00840337/step Wall: 72211.7, 0.00840337/step, 1.19865 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49486500 1855.2217 10299.4962 6810.3166 87.6956 -67655.6243 -691.4929 0.0000 0.0000 21817.3187 -27477.0685 308.3115 -49294.3872 -27309.9731 308.7079 58.9374 60.1186 311952.9648 -4.3208 -3.8758 LDB: ============= START OF LOAD BALANCING ============== 72215.6 LDB: ============== END OF LOAD BALANCING =============== 72215.6 LDB: =============== DONE WITH MIGRATION ================ 72215.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72215.9 LDB: Largest compute 134 load 0.039634 is 13.4% of average load 0.296118 LDB: Average compute 0.010202 is 3.4% of average load 0.296118 LDB: TIME 72215.9 LOAD: AVG 0.296118 MAX 0.325219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72215.9 LOAD: AVG 0.296118 MAX 0.325219 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72215.9 LOAD: AVG 0.296118 MAX 0.311976 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72215.9 LDB: =============== DONE WITH MIGRATION ================ 72215.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49487000 298.234 -29.1797 104.135 -29.1797 4.33394 -116.456 104.135 -116.456 172.175 GPRESSURE: 49487000 220.16 -88.7823 64.7286 -202.055 94.0782 -177.485 205.328 -153.674 259.099 PRESSAVG: 49487000 -30.9141 59.3021 33.8278 59.3021 64.914 -41.5672 33.8278 -41.5672 21.4454 GPRESSAVG: 49487000 -29.6328 56.3469 34.437 58.5015 64.8816 -41.2041 33.7131 -42.3392 20.1366 TIMING: 49487000 CPU: 72215.9, 0.00845653/step Wall: 72215.9, 0.00845653/step, 1.20505 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49487000 1848.9380 10243.3623 6804.0193 92.4732 -67972.9114 -520.8564 0.0000 0.0000 21882.4939 -27622.4812 309.2326 -49504.9750 -27447.9780 309.0316 158.2476 191.1123 310710.0744 18.4818 18.4618 PRESSURE: 49487500 -10.2462 -161.839 355.74 -161.839 88.4291 -566.595 355.74 -566.595 143.755 GPRESSURE: 49487500 -33.1245 -293.506 353.435 3.14045 85.2238 -523.171 263.519 -577.477 179.34 PRESSAVG: 49487500 -34.9304 10.0375 67.0992 10.0375 56.1706 -31.4427 67.0992 -31.4427 -9.04202 GPRESSAVG: 49487500 -34.5015 12.9684 68.8053 10.8845 55.101 -31.4716 66.2041 -32.2048 -9.45465 TIMING: 49487500 CPU: 72220.1, 0.00841584/step Wall: 72220.1, 0.00841584/step, 1.19809 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49487500 1879.9664 10255.5507 6870.3598 71.3713 -67857.0251 -503.8647 0.0000 0.0000 21794.8246 -27488.8171 307.9937 -49283.6417 -27316.9895 308.5856 73.9793 77.1465 311006.4063 4.0661 3.7150 PRESSURE: 49488000 -192.313 -70.4524 -195.325 -70.4524 -439.242 29.2426 -195.325 29.2426 562.785 GPRESSURE: 49488000 1.63146 74.59 -42.1418 -78.4546 -458.384 136.68 -256.673 24.9275 371.316 PRESSAVG: 49488000 -12.0338 -5.79748 -35.4488 -5.79748 48.8268 -35.8792 -35.4488 -35.8792 7.87304 GPRESSAVG: 49488000 -11.4199 -6.9966 -38.1945 -4.73871 48.0201 -39.2193 -33.4204 -34.9326 7.32921 TIMING: 49488000 CPU: 72224.3, 0.00835156/step Wall: 72224.3, 0.00835156/step, 1.18778 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49488000 1876.6764 10348.2134 6849.2862 75.2168 -67752.0731 -415.7959 0.0000 0.0000 21877.5292 -27140.9470 309.1624 -49018.4762 -26963.2597 309.5952 -22.9235 -28.4789 313578.0474 14.8887 14.6431 LDB: ============= START OF LOAD BALANCING ============== 72229 LDB: ============== END OF LOAD BALANCING =============== 72229 LDB: =============== DONE WITH MIGRATION ================ 72229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72229.4 LDB: Largest compute 754 load 0.040726 is 13.7% of average load 0.296550 LDB: Average compute 0.010183 is 3.4% of average load 0.296550 LDB: TIME 72229.4 LOAD: AVG 0.29655 MAX 0.317129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72229.4 LOAD: AVG 0.29655 MAX 0.317129 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72229.4 LOAD: AVG 0.29655 MAX 0.312501 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72229.4 LDB: =============== DONE WITH MIGRATION ================ 72229.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49488500 -202.447 -85.9488 -172.822 -85.9488 122.826 228.772 -172.822 228.772 202.094 GPRESSURE: 49488500 -197.911 -157.949 -336.882 -52.3634 121.236 214.885 -171.863 153.874 202.613 PRESSAVG: 49488500 28.9799 39.3092 33.7663 39.3092 -87.5279 -81.609 33.7663 -81.609 15.8995 GPRESSAVG: 49488500 29.0669 38.2549 35.0312 38.7222 -87.5649 -81.422 33.6572 -84.4774 16.4666 TIMING: 49488500 CPU: 72228.5, 0.00840765/step Wall: 72228.5, 0.00840765/step, 1.19459 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49488500 1854.4404 10390.4128 6834.4801 91.0206 -67739.6238 -653.2981 0.0000 0.0000 22072.1067 -27150.4613 311.9121 -49222.5680 -26975.7143 309.6275 40.8243 41.9790 311470.4065 -14.2162 -14.0104 PRESSURE: 49489000 -391.484 100.445 61.461 100.445 -929.151 119.213 61.461 119.213 -77.2446 GPRESSURE: 49489000 -409.014 229.302 27.9576 130.674 -703.151 -79.8441 -93.4174 -79.1035 -192.971 PRESSAVG: 49489000 -30.2775 29.069 -17.4522 29.069 -8.50909 53.2577 -17.4522 53.2577 -8.64897 GPRESSAVG: 49489000 -29.9151 28.8077 -15.3434 29.4509 -7.99568 53.3 -19.7396 52.1388 -9.73061 TIMING: 49489000 CPU: 72232.6, 0.00830265/step Wall: 72232.6, 0.00830264/step, 1.17851 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49489000 1940.5430 10419.5572 6878.9371 75.2202 -67502.7529 -672.2166 0.0000 0.0000 21795.0305 -27065.6815 307.9966 -48860.7120 -26895.5270 310.6687 -465.9600 -435.0454 312718.9008 -15.8119 -15.8805 PRESSURE: 49489500 273.374 224.085 12.4708 224.085 320.829 -432.525 12.4708 -432.525 651.207 GPRESSURE: 49489500 330.378 192.022 19.5714 113.652 225.939 -323.083 -23.0355 -332.658 791.182 PRESSAVG: 49489500 -27.9071 25.5425 -0.550979 25.5425 -4.99753 12.3091 -0.550979 12.3091 4.67425 GPRESSAVG: 49489500 -26.7824 24.9644 -2.31659 23.722 -5.1668 12.3254 -1.10335 15.8587 4.00857 TIMING: 49489500 CPU: 72236.8, 0.00834305/step Wall: 72236.8, 0.00834305/step, 1.18309 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49489500 1827.5666 10312.6923 6872.5979 84.2184 -67719.0929 -642.7575 0.0000 0.0000 22152.7473 -27112.0279 313.0517 -49264.7753 -26932.4728 310.6634 415.1364 449.1663 312591.8220 -9.4101 -9.3135 LDB: ============= START OF LOAD BALANCING ============== 72242.4 LDB: ============== END OF LOAD BALANCING =============== 72242.4 LDB: =============== DONE WITH MIGRATION ================ 72242.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72242.7 LDB: Largest compute 128 load 0.039788 is 13.4% of average load 0.296490 LDB: Average compute 0.010176 is 3.4% of average load 0.296490 LDB: TIME 72242.7 LOAD: AVG 0.29649 MAX 0.319256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72242.7 LOAD: AVG 0.29649 MAX 0.319256 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72242.7 LOAD: AVG 0.29649 MAX 0.312638 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72242.7 LDB: =============== DONE WITH MIGRATION ================ 72242.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49490000 WRITING COORDINATES TO RESTART FILE AT STEP 49490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49490000 382.787 -130.708 96.5046 -130.708 486.37 223.872 96.5046 223.872 -43.5717 GPRESSURE: 49490000 384.91 0.968482 5.4419 26.9465 533.405 283.763 82.7636 119.272 -64.6175 PRESSAVG: 49490000 -24.2906 18.6884 31.1778 18.6884 41.2573 -29.0617 31.1778 -29.0617 -17.8791 GPRESSAVG: 49490000 -23.3897 19.193 30.359 21.6153 40.4043 -29.9318 31.3642 -27.9116 -18.1337 TIMING: 49490000 CPU: 72241, 0.00843484/step Wall: 72241, 0.00843484/step, 1.19494 hours remaining, 3852.460938 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: 49490000 1901.7465 10220.6070 6828.1807 82.0132 -67752.0484 -577.0922 0.0000 0.0000 21868.9335 -27427.6596 309.0409 -49296.5931 -27252.0773 309.9816 275.1948 284.5661 311486.2705 -0.3041 -0.3730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49490000 PRESSURE: 49490500 -880.499 68.1976 141.889 68.1976 -253.206 -219.6 141.889 -219.6 -415.011 GPRESSURE: 49490500 -862.39 52.7193 51.1927 -132.072 -126.586 -264.689 148.713 -301.281 -435.687 PRESSAVG: 49490500 -56.2099 -24.8687 -41.6828 -24.8687 5.38024 0.52635 -41.6828 0.52635 -8.35244 GPRESSAVG: 49490500 -57.0017 -26.051 -42.6022 -25.7495 6.53043 1.16156 -41.5506 -2.55475 -9.22822 TIMING: 49490500 CPU: 72245.2, 0.00838878/step Wall: 72245.2, 0.00838878/step, 1.18725 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49490500 1834.8296 10165.2073 6847.7723 84.6351 -67572.8736 -692.6187 0.0000 0.0000 22058.0823 -27274.9657 311.7139 -49333.0481 -27095.9430 308.8437 -516.2387 -474.8875 311645.9322 -19.7274 -19.8998 PRESSURE: 49491000 181.76 -0.851285 -190.95 -0.851284 -510.663 36.3877 -190.95 36.3877 -362.392 GPRESSURE: 49491000 81.2961 -156.309 -188.992 96.0994 -382.955 2.10973 -234.069 -126.232 -359.552 PRESSAVG: 49491000 -12.2932 40.1758 -37.4651 40.1758 36.077 -59.6069 -37.4651 -59.6069 -5.29267 GPRESSAVG: 49491000 -12.4658 41.1598 -39.3192 41.7944 35.6718 -60.2107 -39.9171 -57.4809 -4.39497 TIMING: 49491000 CPU: 72249.4, 0.00845741/step Wall: 72249.4, 0.00845741/step, 1.19578 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49491000 1887.2393 10388.2256 6849.0800 78.5911 -67696.5228 -580.9918 0.0000 0.0000 21973.7898 -27100.5888 310.5227 -49074.3786 -26916.8967 310.1789 -230.4316 -220.4038 311970.9242 6.1637 6.2704 PRESSURE: 49491500 239.923 -248.632 -8.9997 -248.632 -24.5657 6.06183 -8.9997 6.06183 -646.816 GPRESSURE: 49491500 185.674 -164.36 -101.418 -180.485 24.2008 -77.6049 -14.0481 11.586 -665.667 PRESSAVG: 49491500 25.2373 26.247 -66.5526 26.247 -36.8862 -12.2249 -66.5526 -12.2249 -10.076 GPRESSAVG: 49491500 25.5616 28.776 -65.911 27.5004 -39.8695 -11.7241 -63.9727 -12.9712 -9.84689 TIMING: 49491500 CPU: 72253.7, 0.00842954/step Wall: 72253.7, 0.00842954/step, 1.19067 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49491500 1866.7631 10295.9486 6802.6511 78.9854 -67677.5925 -562.5474 0.0000 0.0000 21921.0108 -27274.7809 309.7769 -49195.7917 -27100.3642 310.8206 -143.8197 -151.9307 312549.3152 -7.2416 -8.0516 LDB: ============= START OF LOAD BALANCING ============== 72255.9 LDB: ============== END OF LOAD BALANCING =============== 72255.9 LDB: =============== DONE WITH MIGRATION ================ 72255.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72256.2 LDB: Largest compute 2951 load 0.039303 is 13.2% of average load 0.296680 LDB: Average compute 0.010159 is 3.4% of average load 0.296680 LDB: TIME 72256.2 LOAD: AVG 0.29668 MAX 0.317342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72256.2 LOAD: AVG 0.29668 MAX 0.317342 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72256.2 LOAD: AVG 0.29668 MAX 0.312662 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72256.2 LDB: =============== DONE WITH MIGRATION ================ 72256.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49492000 -406.638 339.89 -10.1432 339.89 -237.454 204.501 -10.1432 204.501 -416.223 GPRESSURE: 49492000 -388.618 500.747 -21.0787 476.162 -328.168 251.257 151.255 94.6911 -324.269 PRESSAVG: 49492000 -19.4314 56.8997 -29.4165 56.8997 71.2504 -29.0907 -29.4165 -29.0907 -1.24758 GPRESSAVG: 49492000 -18.4722 53.6214 -31.5204 57.2712 72.0356 -27.3107 -29.6033 -29.8743 -0.524472 TIMING: 49492000 CPU: 72257.8, 0.00836267/step Wall: 72257.8, 0.00836267/step, 1.18007 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49492000 1882.2602 10280.7151 6842.1953 87.7595 -67692.9370 -598.3247 0.0000 0.0000 21851.2518 -27347.0798 308.7911 -49198.3316 -27170.2699 309.3467 -353.4384 -347.0182 312707.7524 16.8571 17.6796 PRESSURE: 49492500 81.5994 130.616 -190.179 130.616 -470.487 99.7736 -190.179 99.7736 232.24 GPRESSURE: 49492500 17.3278 -6.41745 -107.493 41.825 -341.071 88.5122 -32.8438 181.661 244.835 PRESSAVG: 49492500 23.9637 85.2992 29.9583 85.2992 12.7101 -15.9344 29.9583 -15.9344 17.9545 GPRESSAVG: 49492500 23.3343 85.3358 31.5104 84.277 11.5054 -14.7688 28.5902 -15.8588 18.6204 TIMING: 49492500 CPU: 72262, 0.00832648/step Wall: 72262, 0.00832648/step, 1.1738 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49492500 1877.9753 10504.0732 6816.5840 85.4099 -68135.4520 -476.9405 0.0000 0.0000 21955.6565 -27372.6936 310.2665 -49328.3501 -27202.7217 309.5861 -52.2157 -26.3030 311909.5697 18.2094 17.8200 PRESSURE: 49493000 321.874 329.358 112.847 329.358 230.157 44.4697 112.847 44.4697 100.496 GPRESSURE: 49493000 330.054 181.379 88.3977 252.995 272.43 176.703 109.936 118.859 160.922 PRESSAVG: 49493000 -1.4201 40.1494 32.4816 40.1494 -58.1719 68.7791 32.4816 68.7791 -12.6741 GPRESSAVG: 49493000 -1.73505 39.8033 31.8128 39.8924 -58.3507 68.8929 31.759 69.3808 -11.5156 TIMING: 49493000 CPU: 72266.2, 0.00832533/step Wall: 72266.2, 0.00832533/step, 1.17248 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49493000 1929.9579 10254.0482 6862.9926 81.2833 -67776.3795 -411.6779 0.0000 0.0000 21831.2908 -27228.4846 308.5090 -49059.7755 -27061.0028 309.4411 217.5091 254.4689 312327.6373 -24.0887 -23.8671 LDB: ============= START OF LOAD BALANCING ============== 72269.2 LDB: ============== END OF LOAD BALANCING =============== 72269.2 LDB: =============== DONE WITH MIGRATION ================ 72269.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72269.6 LDB: Largest compute 134 load 0.040207 is 13.5% of average load 0.297177 LDB: Average compute 0.010198 is 3.4% of average load 0.297177 LDB: TIME 72269.6 LOAD: AVG 0.297177 MAX 0.315746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72269.6 LOAD: AVG 0.297177 MAX 0.315746 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72269.6 LOAD: AVG 0.297177 MAX 0.313438 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72269.6 LDB: =============== DONE WITH MIGRATION ================ 72269.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49493500 -489.903 -473.697 275.061 -473.697 633.52 -324.674 275.061 -324.674 115.991 GPRESSURE: 49493500 -385.254 -125.525 315.267 -339.228 641.873 -365.143 170.446 -109.352 63.4858 PRESSAVG: 49493500 0.102721 49.1454 76.0383 49.1454 -41.7055 12.2341 76.0383 12.2341 9.60324 GPRESSAVG: 49493500 -1.60227 47.1306 77.6159 49.2065 -42.1606 9.97198 78.458 13.6606 10.2193 TIMING: 49493500 CPU: 72270.3, 0.00837503/step Wall: 72270.3, 0.00837503/step, 1.17832 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49493500 1910.4616 10321.9906 6829.9967 79.2906 -67588.4082 -699.2966 0.0000 0.0000 22048.9556 -27097.0096 311.5849 -49145.9652 -26926.3638 310.6978 86.5359 106.7013 311738.1350 -10.6665 -11.1812 PRESSURE: 49494000 -531.19 -78.0677 -31.692 -78.0677 98.1122 195.622 -31.692 195.622 -648.571 GPRESSURE: 49494000 -492.887 -9.44086 -4.49611 -309.772 43.077 229.07 39.102 133.882 -650.454 PRESSAVG: 49494000 -42.7067 -30.755 73.6779 -30.755 0.407698 -23.3624 73.6779 -23.3624 19.809 GPRESSAVG: 49494000 -43.9481 -30.8092 72.8431 -29.3072 0.0704886 -22.4327 73.4784 -24.5392 18.7868 TIMING: 49494000 CPU: 72274.5, 0.00831052/step Wall: 72274.5, 0.00831052/step, 1.16809 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49494000 1898.5694 10425.4190 6819.4008 83.3580 -67436.6888 -836.5954 0.0000 0.0000 21762.0827 -27284.4543 307.5310 -49046.5371 -27113.2921 310.6357 -360.5497 -366.7546 312570.5276 -7.4967 -8.3636 PRESSURE: 49494500 -46.5001 -178.933 85.0581 -178.933 -106.032 216.585 85.0581 216.585 -133.549 GPRESSURE: 49494500 -243.512 -144.308 66.6091 -252.91 14.8963 219.067 -108.311 -47.9588 -4.42446 PRESSAVG: 49494500 17.0762 23.4452 46.9118 23.4452 27.6773 27.5668 46.9118 27.5668 -11.3519 GPRESSAVG: 49494500 17.412 24.3842 47.1889 24.7636 27.7355 26.2347 48.4978 26.8439 -10.468 TIMING: 49494500 CPU: 72278.7, 0.00840064/step Wall: 72278.7, 0.00840064/step, 1.17959 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49494500 1872.0654 10421.6436 6814.2026 79.4407 -67529.1553 -802.8119 0.0000 0.0000 21914.1892 -27230.4258 309.6805 -49144.6150 -27060.0013 310.8900 -95.3602 -77.6800 311098.3429 11.1339 11.5599 LDB: ============= START OF LOAD BALANCING ============== 72282.6 LDB: ============== END OF LOAD BALANCING =============== 72282.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72282.6 LDB: ============= START OF LOAD BALANCING ============== 72283 LDB: Largest compute 952 load 0.038675 is 13.0% of average load 0.297490 LDB: Average compute 0.010229 is 3.4% of average load 0.297490 LDB: TIME 72283 LOAD: AVG 0.29749 MAX 0.319735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72283 LOAD: AVG 0.29749 MAX 0.319735 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72283 LOAD: AVG 0.29749 MAX 0.313633 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72283 LDB: =============== DONE WITH MIGRATION ================ 72283 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49495000 WRITING COORDINATES TO RESTART FILE AT STEP 49495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49495000 -36.4011 153.354 -51.7291 153.354 -437.219 -23.2457 -51.7291 -23.2457 -262.919 GPRESSURE: 49495000 7.34555 122.941 -29.2787 251.001 -546.098 -5.93888 -139.013 -239.109 -183.533 PRESSAVG: 49495000 -13.5393 -6.25511 17.4642 -6.25511 9.38153 -38.2838 17.4642 -38.2838 9.84975 GPRESSAVG: 49495000 -15.0549 -6.1986 17.2964 -5.9235 8.26377 -39.2201 17.569 -37.219 10.7934 TIMING: 49495000 CPU: 72282.9, 0.00845866/step Wall: 72282.9, 0.00845866/step, 1.18656 hours remaining, 3852.460938 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: 49495000 1820.9840 10395.0256 6871.1765 77.1861 -67585.0225 -708.4231 0.0000 0.0000 21982.0607 -27147.0128 310.6396 -49129.0735 -26979.2829 310.7404 -245.5131 -240.7619 311528.4581 1.8973 1.3341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49495000 PRESSURE: 49495500 24.5676 -172.818 -1.56099 -172.818 -110.351 -190.583 -1.56099 -190.583 -186.745 GPRESSURE: 49495500 122.573 -55.9686 213.691 41.7307 -83.619 -172.473 -236.071 -245.28 -322.465 PRESSAVG: 49495500 -8.34454 -27.48 -30.9268 -27.48 -10.3502 -22.4698 -30.9268 -22.4698 24.6259 GPRESSAVG: 49495500 -7.20865 -28.5385 -32.8274 -24.8721 -8.33054 -21.1341 -33.3185 -24.4153 21.6152 TIMING: 49495500 CPU: 72287.1, 0.00835588/step Wall: 72287.1, 0.00835588/step, 1.17098 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49495500 1881.4765 10309.4601 6750.6367 86.7935 -67854.8110 -520.4272 0.0000 0.0000 21845.4609 -27501.4105 308.7092 -49346.8715 -27332.1991 309.8783 -90.8430 -94.5036 310899.0095 1.9771 2.0254 PRESSURE: 49496000 -452.691 280.728 -227.8 280.728 -714.977 -445.764 -227.8 -445.764 224.96 GPRESSURE: 49496000 -551.844 179.915 -308.944 133.909 -469.233 -211.68 -192.554 -159.664 140.758 PRESSAVG: 49496000 24.4588 31.3272 -36.1934 31.3272 -68.6092 11.5547 -36.1934 11.5547 -3.65519 GPRESSAVG: 49496000 23.6761 30.5279 -37.2578 32.0863 -68.5414 11.4681 -35.2473 13.3391 -2.62276 TIMING: 49496000 CPU: 72291.3, 0.00839392/step Wall: 72291.3, 0.00839392/step, 1.17515 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49496000 1916.3900 10414.6605 6859.7583 75.6098 -67658.4825 -772.3098 0.0000 0.0000 21903.8838 -27260.4901 309.5348 -49164.3738 -27087.2554 309.8800 -314.2361 -293.4396 310950.5057 -15.9352 -15.8293 LDB: ============= START OF LOAD BALANCING ============== 72296.1 LDB: ============== END OF LOAD BALANCING =============== 72296.1 LDB: =============== DONE WITH MIGRATION ================ 72296.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72296.4 LDB: Largest compute 134 load 0.042714 is 14.3% of average load 0.298206 LDB: Average compute 0.010225 is 3.4% of average load 0.298206 LDB: TIME 72296.4 LOAD: AVG 0.298206 MAX 0.320504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72296.4 LOAD: AVG 0.298206 MAX 0.320504 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72296.4 LOAD: AVG 0.298206 MAX 0.313128 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72296.4 LDB: =============== DONE WITH MIGRATION ================ 72296.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49496500 264.559 -222.82 -14.038 -222.82 340.576 -140.161 -14.038 -140.161 443.906 GPRESSURE: 49496500 246.283 -289.45 38.9109 -273.097 230.682 41.5618 -105.69 -89.6638 485.298 PRESSAVG: 49496500 73.4792 16.431 -16.6844 16.431 -93.7495 26.3564 -16.6844 26.3564 -18.5759 GPRESSAVG: 49496500 75.5669 15.7114 -13.3645 18.2668 -94.2775 26.1162 -15.3109 27.3437 -17.9989 TIMING: 49496500 CPU: 72295.5, 0.00843061/step Wall: 72295.5, 0.00843061/step, 1.17911 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49496500 1858.7757 10478.9329 6833.8713 78.6848 -67780.6288 -725.1889 0.0000 0.0000 21896.8958 -27358.6573 309.4361 -49255.5531 -27189.1372 310.4720 349.6805 320.7546 310418.2939 -12.9487 -12.2365 PRESSURE: 49497000 -409.486 -361.475 246.02 -361.475 71.0424 84.5745 246.02 84.5745 29.1606 GPRESSURE: 49497000 -226.104 -126.096 378.111 -238.704 -1.49614 7.96578 100.17 154.941 -14.6786 PRESSAVG: 49497000 -14.656 -5.97187 7.51767 -5.97187 24.6503 -17.0503 7.51767 -17.0503 22.6419 GPRESSAVG: 49497000 -14.535 -5.53995 5.81869 -6.96778 25.0711 -16.9683 8.05868 -18.119 23.5942 TIMING: 49497000 CPU: 72299.7, 0.00843188/step Wall: 72299.7, 0.00843188/step, 1.17812 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49497000 1882.3355 10451.3309 6776.2462 67.8477 -67958.5690 -543.6457 0.0000 0.0000 22106.9226 -27217.5318 312.4041 -49324.4544 -27036.0761 309.8221 -103.0942 -80.7596 310801.0173 10.8787 11.3768 PRESSURE: 49497500 479.724 -173.449 153.674 -173.449 372.19 139.252 153.674 139.252 145.026 GPRESSURE: 49497500 537.856 -49.5021 22.8901 -105.612 498.278 79.7499 79.91 250.075 52.1028 PRESSAVG: 49497500 58.4356 -26.8185 8.74799 -26.8185 -128.059 -23.8532 8.74799 -23.8532 39.006 GPRESSAVG: 49497500 59.7119 -24.369 9.12754 -26.2315 -128.581 -22.5224 6.55751 -24.5081 40.6733 TIMING: 49497500 CPU: 72303.9, 0.00837736/step Wall: 72303.9, 0.00837736/step, 1.16934 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49497500 1894.5226 10394.0910 6867.8327 68.3492 -67876.9925 -529.5133 0.0000 0.0000 21914.3118 -27267.3985 309.6822 -49181.7104 -27099.8443 310.7642 332.3133 362.7453 309335.8222 -10.2059 -9.3986 LDB: ============= START OF LOAD BALANCING ============== 72309.5 LDB: ============== END OF LOAD BALANCING =============== 72309.5 LDB: =============== DONE WITH MIGRATION ================ 72309.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72309.9 LDB: Largest compute 1998 load 0.038267 is 12.9% of average load 0.296085 LDB: Average compute 0.010185 is 3.4% of average load 0.296085 LDB: TIME 72309.9 LOAD: AVG 0.296085 MAX 0.323523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72309.9 LOAD: AVG 0.296085 MAX 0.323523 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72309.9 LOAD: AVG 0.296085 MAX 0.312187 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72309.9 LDB: =============== DONE WITH MIGRATION ================ 72309.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49498000 -227.834 -156.367 -42.2566 -156.367 166.791 202.578 -42.2566 202.578 -264.446 GPRESSURE: 49498000 -220.778 -192.227 -222.987 -7.84201 176.206 206.904 -176.291 180.01 -181.396 PRESSAVG: 49498000 35.8921 -2.05956 -69.6895 -2.05956 -14.0478 -3.25805 -69.6895 -3.25805 8.1522 GPRESSAVG: 49498000 36.4019 -2.77534 -68.4959 -0.0680427 -15.0157 -2.37149 -71.1088 -2.61339 7.41053 TIMING: 49498000 CPU: 72308.1, 0.00844495/step Wall: 72308.1, 0.00844495/step, 1.1776 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49498000 1887.7744 10472.1269 6878.7969 84.1056 -68020.0221 -492.5824 0.0000 0.0000 21797.5365 -27392.2642 308.0320 -49189.8007 -27217.8139 310.3439 -108.4965 -75.3225 311264.8541 9.9988 9.5989 PRESSURE: 49498500 86.9149 432.622 -85.0813 432.622 127.58 7.716 -85.0813 7.716 79.8938 GPRESSURE: 49498500 97.1264 322.03 -29.225 225.586 63.5943 -188.231 -129.764 167.778 85.7616 PRESSAVG: 49498500 72.2858 22.7705 -18.6767 22.7705 -49.131 36.505 -18.6767 36.505 -0.323466 GPRESSAVG: 49498500 73.8618 23.3528 -20.9853 21.8871 -48.1983 35.4446 -20.6632 35.9045 -2.15946 TIMING: 49498500 CPU: 72312.3, 0.00839247/step Wall: 72312.3, 0.00839247/step, 1.16912 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49498500 1875.1274 10548.8616 6827.0647 91.9375 -67716.4451 -548.7480 0.0000 0.0000 21837.2477 -27084.9542 308.5932 -48922.2019 -26911.8581 309.9463 98.1295 82.1608 311436.9204 7.6104 7.8347 PRESSURE: 49499000 316.734 -25.9257 -167.08 -25.9257 429.894 253.311 -167.08 253.311 947.538 GPRESSURE: 49499000 424.617 -42.4976 0.155182 172.168 407.716 88.4757 11.1155 162.759 862.646 PRESSAVG: 49499000 -17.9874 22.3085 10.6492 22.3085 -17.8152 28.5337 10.6492 28.5337 -31.7725 GPRESSAVG: 49499000 -19.0512 23.2195 12.5085 20.7698 -18.5205 29.7898 10.9754 30.9841 -30.5537 TIMING: 49499000 CPU: 72316.5, 0.00836385/step Wall: 72316.5, 0.00836385/step, 1.16397 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49499000 1839.4794 10321.2487 6876.6230 73.8385 -67868.4710 -509.0437 0.0000 0.0000 21848.3484 -27417.9766 308.7500 -49266.3250 -27247.5889 310.0197 564.7216 564.9930 311131.7542 -22.5251 -22.7085 PRESSURE: 49499500 -44.1121 311.124 -34.2724 311.124 -447.473 56.5712 -34.2724 56.5712 -669.752 GPRESSURE: 49499500 -118.452 196.319 -59.2394 281.262 -522.584 190.215 -153.33 -51.0398 -489.508 PRESSAVG: 49499500 -41.3544 135.878 -14.5055 135.878 -37.2405 -4.95892 -14.5055 -4.95892 13.6639 GPRESSAVG: 49499500 -42.4816 135.207 -17.1548 136.588 -36.4263 -2.93825 -14.8252 -8.40867 15.0053 TIMING: 49499500 CPU: 72320.7, 0.00841842/step Wall: 72320.7, 0.00841842/step, 1.17039 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49499500 1848.8771 10427.0424 6863.9987 94.4376 -67877.1656 -614.1399 0.0000 0.0000 21735.6619 -27521.2878 307.1576 -49256.9497 -27354.0591 308.7675 -387.1124 -376.8481 310343.3442 -21.6437 -21.3009 LDB: ============= START OF LOAD BALANCING ============== 72323 LDB: ============== END OF LOAD BALANCING =============== 72323 LDB: =============== DONE WITH MIGRATION ================ 72323 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72323.3 LDB: Largest compute 1998 load 0.036744 is 12.4% of average load 0.296567 LDB: Average compute 0.010222 is 3.4% of average load 0.296567 LDB: TIME 72323.3 LOAD: AVG 0.296567 MAX 0.319635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72323.3 LOAD: AVG 0.296567 MAX 0.319635 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72323.3 LOAD: AVG 0.296567 MAX 0.312679 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72323.3 LDB: =============== DONE WITH MIGRATION ================ 72323.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49500000 WRITING COORDINATES TO RESTART FILE AT STEP 49500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49500000 554.443 155.213 -31.5204 155.213 263.108 -171.447 -31.5204 -171.447 273.591 GPRESSURE: 49500000 504.613 9.39532 -98.567 42.1697 348.654 -121.425 19.6323 -134.499 301.749 PRESSAVG: 49500000 23.9996 59.8881 -4.29487 59.8881 59.4089 -11.8819 -4.29487 -11.8819 19.0331 GPRESSAVG: 49500000 24.3437 60.948 -3.76129 59.5219 60.6295 -11.9646 -2.47596 -12.3166 18.5436 TIMING: 49500000 CPU: 72325, 0.00846537/step Wall: 72325, 0.00846537/step, 1.17575 hours remaining, 3852.460938 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: 49500000 1863.6199 10320.4935 6873.6673 84.8374 -68016.3544 -416.6256 0.0000 0.0000 21918.4254 -27371.9364 309.7403 -49290.3618 -27205.8976 309.4998 363.7137 385.0052 309503.0579 34.1472 34.5056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500000 PRESSURE: 49500500 198.699 -352.429 63.4445 -352.429 196.297 -71.6033 63.4445 -71.6033 308.417 GPRESSURE: 49500500 308.569 -389.571 222.604 -276.669 305.017 -107.488 34.0751 -124.203 161.217 PRESSAVG: 49500500 -16.5374 39.566 -12.1056 39.566 59.6391 40.8499 -12.1056 40.8499 -5.26238 GPRESSAVG: 49500500 -15.8074 40.8815 -10.5568 40.1348 59.5244 38.383 -13.3923 38.643 -5.28948 TIMING: 49500500 CPU: 72329.2, 0.00851362/step Wall: 72329.2, 0.00851362/step, 1.18126 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49500500 1861.6412 10434.0988 6818.8702 74.0915 -67845.6914 -572.6652 0.0000 0.0000 21938.7426 -27290.9122 310.0274 -49229.6548 -27121.0422 310.5547 234.4710 258.2680 311008.5255 12.6131 12.8091 PRESSURE: 49501000 -459.731 344.941 -85.8647 344.941 -459.382 317.293 -85.8647 317.293 -700.503 GPRESSURE: 49501000 -325.364 313.944 22.0265 386.15 -539.851 211.038 -99.8519 162.64 -771.468 PRESSAVG: 49501000 57.1298 45 8.27519 45 -96.7202 99.9659 8.27519 99.9659 27.9848 GPRESSAVG: 49501000 58.6436 42.9868 8.01555 47.7925 -96.8605 101.006 10.6073 99.6846 24.4717 TIMING: 49501000 CPU: 72333.4, 0.00839569/step Wall: 72333.4, 0.00839569/step, 1.16374 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49501000 1894.8828 10366.6076 6848.8740 93.7387 -67494.0206 -789.9584 0.0000 0.0000 21664.1317 -27415.7441 306.1468 -49079.8759 -27247.7224 310.0095 -539.8718 -545.5613 310570.2347 -3.8686 -4.5817 LDB: ============= START OF LOAD BALANCING ============== 72336.5 LDB: ============== END OF LOAD BALANCING =============== 72336.5 LDB: =============== DONE WITH MIGRATION ================ 72336.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72336.8 LDB: Largest compute 134 load 0.039037 is 13.1% of average load 0.298972 LDB: Average compute 0.010230 is 3.4% of average load 0.298972 LDB: TIME 72336.8 LOAD: AVG 0.298972 MAX 0.323106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72336.8 LOAD: AVG 0.298972 MAX 0.323106 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72336.8 LOAD: AVG 0.298972 MAX 0.31485 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72336.8 LDB: =============== DONE WITH MIGRATION ================ 72336.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49501500 -166.889 -254.485 483.597 -254.485 371.59 196.443 483.597 196.443 -80.1128 GPRESSURE: 49501500 101.921 -262.665 464.132 -351.631 271.245 274.877 398.579 97.7462 -143.533 PRESSAVG: 49501500 134.369 102.544 29.5121 102.544 -28.4587 41.2323 29.5121 41.2323 35.0024 GPRESSAVG: 49501500 135.365 100.099 29.9723 102.272 -29.18 40.8018 32.0851 43.2061 35.2084 TIMING: 49501500 CPU: 72337.6, 0.00842469/step Wall: 72337.6, 0.00842469/step, 1.16659 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49501500 1873.9970 10232.2826 6802.8779 84.3435 -67832.5450 -585.4744 0.0000 0.0000 21963.3946 -27461.1237 310.3758 -49424.5183 -27286.6635 309.1512 41.5295 76.5446 310134.5881 46.9709 47.1312 PRESSURE: 49502000 16.3517 214.095 -53.04 214.095 81.5526 182.603 -53.04 182.603 458.422 GPRESSURE: 49502000 36.1825 4.01788 -180.498 267.371 49.9325 224.935 -129.831 0.415628 456.376 PRESSAVG: 49502000 31.3316 78.9704 -18.8296 78.9704 -41.3129 -49.3917 -18.8296 -49.3917 -18.0241 GPRESSAVG: 49502000 30.2963 77.0197 -19.1032 78.9969 -42.0194 -49.8717 -21.2156 -50.4445 -18.5036 TIMING: 49502000 CPU: 72341.9, 0.00843688/step Wall: 72341.9, 0.00843688/step, 1.1671 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49502000 1834.6106 10443.8350 6888.7967 70.7702 -68065.0264 -551.9050 0.0000 0.0000 21996.8683 -27382.0506 310.8489 -49378.9189 -27209.0545 309.4603 185.4421 180.8302 309618.5074 -9.3351 -10.0756 PRESSURE: 49502500 167.578 183.142 144.578 183.142 633.787 -356.23 144.578 -356.23 29.4328 GPRESSURE: 49502500 142.937 223.763 17.5061 258.028 827.923 -326.71 250.294 -318.293 -3.94386 PRESSAVG: 49502500 -22.0715 60.1349 28.6969 60.1349 -11.3969 44.8845 28.6969 44.8845 -32.186 GPRESSAVG: 49502500 -20.7374 61.7788 29.4564 58.4047 -12.3521 43.8996 29.7547 45.4096 -31.8648 TIMING: 49502500 CPU: 72346, 0.00834096/step Wall: 72346, 0.00834096/step, 1.15267 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49502500 1904.4173 10312.2675 6785.0506 74.9972 -67891.3074 -481.0815 0.0000 0.0000 21918.0379 -27377.6183 309.7349 -49295.6562 -27207.5992 309.6338 276.9324 322.3051 311415.1137 -21.8848 -21.6514 LDB: ============= START OF LOAD BALANCING ============== 72349.9 LDB: ============== END OF LOAD BALANCING =============== 72349.9 LDB: =============== DONE WITH MIGRATION ================ 72349.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72350.3 LDB: Largest compute 134 load 0.038748 is 13.0% of average load 0.297471 LDB: Average compute 0.010186 is 3.4% of average load 0.297471 LDB: TIME 72350.3 LOAD: AVG 0.297471 MAX 0.327779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72350.3 LOAD: AVG 0.297471 MAX 0.327779 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72350.3 LOAD: AVG 0.297471 MAX 0.313706 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72350.3 LDB: =============== DONE WITH MIGRATION ================ 72350.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49503000 152.416 312.822 279.334 312.822 546.289 -124.746 279.334 -124.746 -409.842 GPRESSURE: 49503000 178.307 198.166 310.646 249.589 426.441 -159.729 324.273 -41.4613 -244.983 PRESSAVG: 49503000 -66.3216 11.5258 -22.9061 11.5258 -15.1409 59.8134 -22.9061 59.8134 -0.625465 GPRESSAVG: 49503000 -66.8711 11.4198 -22.9297 13.2494 -15.8317 62.148 -24.0549 59.0902 -0.697938 TIMING: 49503000 CPU: 72350.2, 0.0084316/step Wall: 72350.2, 0.0084316/step, 1.16403 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49503000 1877.7677 10431.5099 6789.2568 80.6355 -67742.9831 -617.4003 0.0000 0.0000 21744.6375 -27436.5760 307.2845 -49181.2135 -27278.0281 309.7897 96.2875 119.9216 310416.3857 -27.3626 -27.8002 PRESSURE: 49503500 -166.809 -174.251 -21.3867 -174.251 298.129 51.3629 -21.3867 51.3629 -565.503 GPRESSURE: 49503500 -121.343 -281.688 71.8954 -386.11 203.492 -114.109 3.42044 -3.78824 -469.404 PRESSAVG: 49503500 20.8636 18.8784 21.9249 18.8784 -23.6445 34.4517 21.9249 34.4517 -16.2293 GPRESSAVG: 49503500 21.1093 19.3742 23.5386 17.2158 -25.4271 34.6862 24.284 35.0919 -15.1195 TIMING: 49503500 CPU: 72354.4, 0.00837336/step Wall: 72354.4, 0.00837336/step, 1.15483 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49503500 1853.8364 10369.1972 6817.5754 72.7442 -67926.7163 -624.6247 0.0000 0.0000 21957.4815 -27480.5062 310.2923 -49437.9877 -27306.3199 310.2462 -144.7277 -129.0850 310787.3460 -6.3367 -6.4791 PRESSURE: 49504000 -26.2856 205.658 203.934 205.658 -189.26 -63.9594 203.934 -63.9594 -679.275 GPRESSURE: 49504000 2.3142 320.217 154.897 89.6299 -215.301 -139.879 156.517 -244.594 -562.551 PRESSAVG: 49504000 33.6649 -0.579101 -27.5564 -0.579101 10.0985 35.9572 -27.5564 35.9572 28.6061 GPRESSAVG: 49504000 33.0756 -0.00990596 -27.9083 0.422995 11.381 35.7458 -26.5925 34.1814 27.4972 TIMING: 49504000 CPU: 72358.6, 0.00842423/step Wall: 72358.6, 0.00842423/step, 1.16067 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49504000 1853.1999 10375.0413 6805.1076 76.9660 -67704.6653 -704.3698 0.0000 0.0000 22116.5259 -27182.1944 312.5398 -49298.7202 -27004.8099 309.6613 -298.2734 -258.5126 311072.7583 24.1232 23.9846 LDB: ============= START OF LOAD BALANCING ============== 72363.4 LDB: ============== END OF LOAD BALANCING =============== 72363.4 LDB: =============== DONE WITH MIGRATION ================ 72363.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72363.7 LDB: Largest compute 952 load 0.040514 is 13.7% of average load 0.295801 LDB: Average compute 0.010181 is 3.4% of average load 0.295801 LDB: TIME 72363.7 LOAD: AVG 0.295801 MAX 0.319341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72363.7 LOAD: AVG 0.295801 MAX 0.319341 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72363.7 LOAD: AVG 0.295801 MAX 0.311869 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72363.7 LDB: =============== DONE WITH MIGRATION ================ 72363.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49504500 4.96839 425.176 0.00605832 425.176 477.19 -65.4211 0.00605835 -65.4211 414.398 GPRESSURE: 49504500 352.194 152.278 212.614 361.841 317.347 -196.812 82.4406 -35.9205 237.698 PRESSAVG: 49504500 24.2707 43.5739 -4.22598 43.5739 -19.5346 54.5925 -4.22598 54.5925 18.3611 GPRESSAVG: 49504500 25.4091 43.3574 -2.65842 42.6089 -18.7129 53.4967 -3.46775 54.3295 17.4983 TIMING: 49504500 CPU: 72362.8, 0.00842144/step Wall: 72362.8, 0.00842144/step, 1.15912 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49504500 1769.5884 10409.2891 6854.3610 86.7129 -67578.1109 -726.6284 0.0000 0.0000 21875.4176 -27309.3704 309.1326 -49184.7881 -27139.2820 310.3839 298.8521 302.4130 312208.2331 7.6991 8.0648 WRITING COORDINATES TO DCD FILE AT STEP 49505000 WRITING COORDINATES TO RESTART FILE AT STEP 49505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49505000 471.456 329.587 -52.6559 329.587 150.5 184.758 -52.6559 184.758 453.837 GPRESSURE: 49505000 228.524 310.244 30.8686 112.452 294.475 70.2243 -231.448 214.147 547.247 PRESSAVG: 49505000 40.6614 49.132 11.6857 49.132 -11.475 9.46426 11.6857 9.46426 20.6216 GPRESSAVG: 49505000 39.5316 49.0227 13.3193 48.184 -11.2922 8.85989 12.1399 10.1845 21.1722 TIMING: 49505000 CPU: 72367.1, 0.00840629/step Wall: 72367.1, 0.0084063/step, 1.15587 hours remaining, 3852.460938 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: 49505000 1863.9498 10439.2284 6825.6975 98.1953 -67665.6661 -714.9833 0.0000 0.0000 21862.4377 -27291.1406 308.9491 -49153.5783 -27117.2897 309.7402 358.5975 356.7488 311151.3495 16.6026 16.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49505000 PRESSURE: 49505500 -3.47741 283.315 265.04 283.315 -51.1605 158.077 265.04 158.077 -283.55 GPRESSURE: 49505500 -121.731 9.11581 428.288 261.322 -24.7663 -58.0805 230.745 287.977 -151.962 PRESSAVG: 49505500 -46.2742 35.3389 33.4373 35.3389 -16.5131 22.8419 33.4373 22.8419 33.9814 GPRESSAVG: 49505500 -46.5003 36.8954 33.8396 35.8484 -16.4079 23.8138 32.2417 18.7156 33.3169 TIMING: 49505500 CPU: 72371.2, 0.00835104/step Wall: 72371.2, 0.00835104/step, 1.14711 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49505500 1887.5135 10347.0228 6822.2753 73.7250 -67771.7863 -645.4732 0.0000 0.0000 22067.7811 -27218.9418 311.8510 -49286.7229 -27056.5083 310.3079 -112.7293 -99.4863 310875.8447 -9.6019 -9.8638 LDB: ============= START OF LOAD BALANCING ============== 72376.8 LDB: ============== END OF LOAD BALANCING =============== 72376.8 LDB: =============== DONE WITH MIGRATION ================ 72376.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72377.1 LDB: Largest compute 134 load 0.040106 is 13.5% of average load 0.297716 LDB: Average compute 0.010220 is 3.4% of average load 0.297716 LDB: TIME 72377.1 LOAD: AVG 0.297716 MAX 0.321879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72377.1 LOAD: AVG 0.297716 MAX 0.321879 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72377.1 LOAD: AVG 0.297716 MAX 0.313269 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72377.1 LDB: =============== DONE WITH MIGRATION ================ 72377.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49506000 -501.672 -232.436 -82.4665 -232.436 -557.175 322.754 -82.4665 322.754 -711.772 GPRESSURE: 49506000 -512.828 -265.872 -145.297 -172.65 -517.212 147.259 58.7646 318.876 -672.213 PRESSAVG: 49506000 13.6858 35.5036 -37.4146 35.5036 -32.8245 114.661 -37.4146 114.661 -4.46529 GPRESSAVG: 49506000 13.4257 35.563 -37.6592 35.1745 -34.8293 115.577 -35.4181 114.56 -5.01006 TIMING: 49506000 CPU: 72375.4, 0.00835332/step Wall: 72375.4, 0.00835332/step, 1.14626 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49506000 1879.8760 10313.3035 6819.3023 82.3811 -67589.4380 -859.0158 0.0000 0.0000 21981.1215 -27372.4695 310.6263 -49353.5910 -27197.9538 310.5366 -590.2063 -567.4179 310913.6426 -7.8680 -8.8046 PRESSURE: 49506500 -392.667 135.039 -50.7524 135.039 293.841 -106.418 -50.7524 -106.418 -32.7523 GPRESSURE: 49506500 -323.049 33.2263 -76.4447 281.264 229.056 -146.064 32.3121 166.382 -15.6123 PRESSAVG: 49506500 38.5281 47.8738 -89.6827 47.8738 4.99226 71.234 -89.6827 71.234 12.1222 GPRESSAVG: 49506500 37.8362 47.4438 -91.6769 47.8252 5.87645 72.2905 -90.9293 73.1247 12.1547 TIMING: 49506500 CPU: 72379.6, 0.0083944/step Wall: 72379.6, 0.0083944/step, 1.15073 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49506500 1902.4272 10492.4747 6836.7828 85.5781 -67821.8266 -657.9932 0.0000 0.0000 21807.0010 -27355.5561 308.1657 -49162.5571 -27200.2745 309.4028 -43.8593 -36.5350 310656.0912 18.5475 18.6225 PRESSURE: 49507000 239.571 158.583 -290.687 158.583 46.6156 -9.28129 -290.687 -9.28129 91.5845 GPRESSURE: 49507000 263.192 185.623 -244.094 501.387 -41.9289 -24.3065 -249.368 144.183 235.661 PRESSAVG: 49507000 -5.62646 42.0924 -37.7785 42.0924 -4.57114 -0.323338 -37.7785 -0.323338 -21.3874 GPRESSAVG: 49507000 -4.12898 41.3314 -36.2496 43.4632 -3.8978 1.7681 -38.9713 -0.651126 -22.4485 TIMING: 49507000 CPU: 72383.8, 0.00841489/step Wall: 72383.8, 0.00841489/step, 1.15237 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49507000 1860.0258 10330.5564 6830.6289 80.3676 -67876.8663 -521.4540 0.0000 0.0000 21997.9618 -27298.7798 310.8643 -49296.7416 -27130.7095 310.1142 125.9235 152.3081 311806.0639 -10.5283 -10.1584 PRESSURE: 49507500 -311.544 465.344 -119.786 465.344 -612.3 409.067 -119.786 409.067 218.729 GPRESSURE: 49507500 -364.168 297.874 -64.3053 407.099 -533.046 337.807 77.8341 200.049 233.791 PRESSAVG: 49507500 67.2351 52.2542 24.9978 52.2542 16.3985 36.4333 24.9978 36.4333 -2.76654 GPRESSAVG: 49507500 68.5585 51.4373 24.9712 49.8005 16.9073 35.2294 26.9185 34.6903 -3.59468 TIMING: 49507500 CPU: 72388, 0.00841538/step Wall: 72388, 0.00841538/step, 1.15127 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49507500 1816.2666 10390.6317 6849.4016 82.5064 -67583.0310 -815.0944 0.0000 0.0000 22153.2107 -27106.1083 313.0582 -49259.3190 -26938.7498 310.7740 -235.0384 -221.1408 310961.4620 26.9557 27.2904 LDB: ============= START OF LOAD BALANCING ============== 72390.3 LDB: ============== END OF LOAD BALANCING =============== 72390.3 LDB: =============== DONE WITH MIGRATION ================ 72390.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72390.6 LDB: Largest compute 138 load 0.038210 is 12.8% of average load 0.298352 LDB: Average compute 0.010228 is 3.4% of average load 0.298352 LDB: TIME 72390.6 LOAD: AVG 0.298352 MAX 0.3222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72390.6 LOAD: AVG 0.298352 MAX 0.3222 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72390.6 LOAD: AVG 0.298352 MAX 0.314404 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72390.6 LDB: =============== DONE WITH MIGRATION ================ 72390.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49508000 -296.857 -247.282 -569.423 -247.282 -475.74 12.5735 -569.423 12.5735 53.0128 GPRESSURE: 49508000 -258.186 -210.623 -429.779 -361.757 -544.683 -174.61 -540.753 167.948 111.339 PRESSAVG: 49508000 34.1278 -5.41542 -0.495321 -5.41542 -72.6985 7.49371 -0.495321 7.49371 2.68197 GPRESSAVG: 49508000 36.0812 -5.92946 0.838453 -5.55814 -74.2143 8.52021 -0.433909 9.05014 4.46019 TIMING: 49508000 CPU: 72392.2, 0.00845025/step Wall: 72392.2, 0.00845025/step, 1.15487 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49508000 1850.1890 10441.6326 6796.4036 75.5158 -67505.0438 -767.2814 0.0000 0.0000 21964.8456 -27143.7385 310.3963 -49108.5841 -26971.8887 310.8297 -239.8616 -230.5100 310742.9305 -11.9629 -11.2243 PRESSURE: 49508500 -76.0525 102.222 -102.184 102.222 -326.705 -227.525 -102.184 -227.525 174.941 GPRESSURE: 49508500 -155.507 120.274 -198.432 202.261 -266.554 -134.461 -214.559 -344.584 266.751 PRESSAVG: 49508500 10.8253 56.6183 -12.7087 56.6183 -17.8783 -29.7599 -12.7087 -29.7599 13.2867 GPRESSAVG: 49508500 10.9793 58.966 -11.6582 55.4804 -17.7205 -30.5604 -12.4067 -30.8362 12.9329 TIMING: 49508500 CPU: 72396.5, 0.0084218/step Wall: 72396.5, 0.0084218/step, 1.14981 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49508500 1914.3887 10299.1030 6840.4115 104.7281 -67659.7475 -570.0881 0.0000 0.0000 21820.9018 -27250.3025 308.3622 -49071.2043 -27080.8513 310.0017 -75.9386 -51.7701 310500.6428 2.0779 2.0639 PRESSURE: 49509000 59.4581 -45.4354 -36.8871 -45.4354 -529.766 -216.163 -36.8871 -216.163 -208.136 GPRESSURE: 49509000 26.4859 -205.367 -105.775 71.8926 -493.298 -227.616 -362.084 -4.19014 -170.968 PRESSAVG: 49509000 4.22516 41.8502 37.6277 41.8502 7.93104 24.2148 37.6277 24.2148 -0.0120962 GPRESSAVG: 49509000 4.02536 41.6674 38.9342 42.6491 8.91188 22.8355 38.4609 27.7355 0.853436 TIMING: 49509000 CPU: 72400.6, 0.00839366/step Wall: 72400.6, 0.00839366/step, 1.1448 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49509000 1888.0843 10460.4604 6848.4075 77.4603 -67801.3793 -577.1802 0.0000 0.0000 22156.9689 -26947.1781 313.1113 -49104.1469 -26775.9979 311.1872 -226.1482 -212.5933 310875.3506 4.0480 4.5969 LDB: ============= START OF LOAD BALANCING ============== 72403.7 LDB: ============== END OF LOAD BALANCING =============== 72403.7 LDB: =============== DONE WITH MIGRATION ================ 72403.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72404.1 LDB: Largest compute 134 load 0.038598 is 13.0% of average load 0.297491 LDB: Average compute 0.010214 is 3.4% of average load 0.297491 LDB: TIME 72404.1 LOAD: AVG 0.297491 MAX 0.318549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72404.1 LOAD: AVG 0.297491 MAX 0.318549 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72404.1 LOAD: AVG 0.297491 MAX 0.313682 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72404.1 LDB: =============== DONE WITH MIGRATION ================ 72404.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49509500 174.32 242.706 28.8831 242.706 231.136 -37.7079 28.8831 -37.7079 -305.031 GPRESSURE: 49509500 191.032 123.043 -161.48 178.544 277.532 -62.6744 -76.8433 281.88 -308.056 PRESSAVG: 49509500 25.7217 66.5089 -26.3326 66.5089 -34.3827 93.2264 -26.3326 93.2264 -3.6642 GPRESSAVG: 49509500 24.8233 67.5432 -25.0204 68.1485 -35.763 93.2998 -27.836 91.9935 -2.28518 TIMING: 49509500 CPU: 72404.9, 0.00843069/step Wall: 72404.9, 0.00843069/step, 1.14868 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49509500 1851.5109 10361.8280 6824.6042 73.6582 -67455.2790 -553.9377 0.0000 0.0000 21907.2621 -26990.3533 309.5826 -48897.6154 -26823.1262 311.7316 33.4749 53.5023 313568.3749 -4.1084 -4.4083 WRITING COORDINATES TO DCD FILE AT STEP 49510000 WRITING COORDINATES TO RESTART FILE AT STEP 49510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49510000 274.52 7.39982 201.594 7.39982 377.952 -194.472 201.594 -194.472 120.371 GPRESSURE: 49510000 388.488 -100.509 171.948 -88.145 202.889 -125.579 262.4 -228.046 263.647 PRESSAVG: 49510000 -49.2444 21.0819 -29.8531 21.0819 27.9979 24.2687 -29.8531 24.2687 20.86 GPRESSAVG: 49510000 -49.8574 20.8931 -29.755 20.1729 30.1458 23.0086 -29.0048 22.789 20.7855 TIMING: 49510000 CPU: 72409.1, 0.00846229/step Wall: 72409.1, 0.00846229/step, 1.15181 hours remaining, 3852.460938 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: 49510000 1856.9841 10479.7525 6852.5869 81.3225 -67777.1261 -517.4444 0.0000 0.0000 21946.9175 -27077.0070 310.1430 -49023.9245 -26908.5874 311.4217 257.6144 285.0078 311860.4345 -0.1288 0.3579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49510000 PRESSURE: 49510500 -18.1105 -350.825 271.749 -350.825 -355.023 0.578811 271.749 0.578811 110.846 GPRESSURE: 49510500 12.8152 -233.441 431.384 -369.504 -177.775 -103.272 187.238 -157.886 -55.2524 PRESSAVG: 49510500 -18.9636 101.071 63.4449 101.071 51.8139 -21.6589 63.4449 -21.6589 26.2296 GPRESSAVG: 49510500 -19.2806 103.533 62.8443 97.5981 49.9261 -21.5177 63.3053 -22.2269 27.2346 TIMING: 49510500 CPU: 72413.3, 0.00844686/step Wall: 72413.3, 0.00844686/step, 1.14854 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49510500 1885.8159 10324.3543 6883.6619 85.7550 -67865.5666 -426.4462 0.0000 0.0000 21978.0160 -27134.4098 310.5824 -49112.4258 -26954.4160 310.0709 -87.4294 -73.4042 311861.2961 19.6933 19.2934 LDB: ============= START OF LOAD BALANCING ============== 72417.2 LDB: ============== END OF LOAD BALANCING =============== 72417.2 LDB: =============== DONE WITH MIGRATION ================ 72417.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72417.6 LDB: Largest compute 134 load 0.039640 is 13.3% of average load 0.297230 LDB: Average compute 0.010188 is 3.4% of average load 0.297230 LDB: TIME 72417.6 LOAD: AVG 0.29723 MAX 0.320305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72417.6 LOAD: AVG 0.29723 MAX 0.320305 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72417.6 LOAD: AVG 0.29723 MAX 0.313323 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72417.6 LDB: =============== DONE WITH MIGRATION ================ 72417.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49511000 -231.699 29.4237 -104.684 29.4237 -321.29 51.5016 -104.684 51.5016 -81.8229 GPRESSURE: 49511000 -195.983 90.2214 -20.1241 61.6362 -163.646 111.418 109.315 -16.6334 -173.852 PRESSAVG: 49511000 -47.7051 15.0967 13.8894 15.0967 52.3481 13.1966 13.8894 13.1966 -17.8265 GPRESSAVG: 49511000 -49.2922 14.7659 13.4064 17.4654 52.6416 11.2101 15.6024 13.8556 -19.0206 TIMING: 49511000 CPU: 72417.6, 0.00849672/step Wall: 72417.6, 0.00849672/step, 1.15414 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49511000 1835.8642 10379.7158 6780.3097 81.5654 -67952.1503 -532.5682 0.0000 0.0000 21956.6104 -27450.6530 310.2799 -49407.2634 -27279.1284 309.5286 -211.6042 -177.8270 311223.6288 -4.3945 -5.2238 PRESSURE: 49511500 340.294 0.620224 508.527 0.620224 376.711 -163.623 508.527 -163.623 -558.241 GPRESSURE: 49511500 368.123 72.7889 476.287 -147.906 308.307 -120.336 356.335 -76.7521 -491.633 PRESSAVG: 49511500 -55.8539 26.3107 17.6827 26.3107 17.8749 48.8543 17.6827 48.8543 17.472 GPRESSAVG: 49511500 -54.587 26.0211 18.1988 25.4364 17.8947 48.3863 13.8299 47.8218 17.3974 TIMING: 49511500 CPU: 72421.8, 0.00838716/step Wall: 72421.8, 0.00838716/step, 1.13809 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49511500 1867.7996 10223.7376 6818.4776 87.6581 -67901.2692 -495.9897 0.0000 0.0000 22102.6489 -27296.9370 312.3437 -49399.5859 -27122.7625 310.1403 52.9210 61.5993 311030.1306 -6.8357 -6.4316 PRESSURE: 49512000 -2.32596 -27.5383 -43.5259 -27.5383 -295.77 194.237 -43.5259 194.237 -257.438 GPRESSURE: 49512000 -34.4567 59.4241 -238.498 -121.978 -181.655 177.218 22.3875 137.441 -284.696 PRESSAVG: 49512000 -0.76999 9.566 37.4586 9.566 -52.8522 22.1717 37.4586 22.1717 16.9884 GPRESSAVG: 49512000 -0.610196 7.85339 35.7348 8.32341 -54.046 23.2478 38.225 20.9562 16.6825 TIMING: 49512000 CPU: 72426, 0.00845664/step Wall: 72426, 0.00845664/step, 1.14634 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49512000 1884.2105 10424.5162 6842.8681 83.9214 -67839.8041 -612.4263 0.0000 0.0000 21885.7538 -27330.9604 309.2786 -49216.7142 -27168.2469 309.9757 -185.1777 -166.9358 312457.3251 -12.2113 -12.6579 LDB: ============= START OF LOAD BALANCING ============== 72430.8 LDB: ============== END OF LOAD BALANCING =============== 72430.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72430.8 LDB: ============= START OF LOAD BALANCING ============== 72431.1 LDB: Largest compute 127 load 0.036733 is 12.3% of average load 0.298364 LDB: Average compute 0.010246 is 3.4% of average load 0.298364 LDB: TIME 72431.1 LOAD: AVG 0.298364 MAX 0.324927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72431.1 LOAD: AVG 0.298364 MAX 0.324927 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72431.1 LOAD: AVG 0.298364 MAX 0.31459 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72431.1 LDB: =============== DONE WITH MIGRATION ================ 72431.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49512500 -244.168 -477.642 -153.395 -477.642 749.422 272.283 -153.395 272.283 -317.207 GPRESSURE: 49512500 -312.659 -392.559 41.4612 -395.784 741.525 251.473 -323.184 194.554 -201.884 PRESSAVG: 49512500 11.3048 55.1109 -4.2166 55.1109 -32.1179 17.888 -4.2166 17.888 -4.20831 GPRESSAVG: 49512500 11.5677 54.5126 -5.05439 56.1576 -33.1126 16.9315 -1.64655 18.3846 -4.11734 TIMING: 49512500 CPU: 72430.2, 0.00845156/step Wall: 72430.2, 0.00845155/step, 1.14448 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49512500 1819.5564 10388.6724 6833.3876 85.8330 -67929.3945 -610.0475 0.0000 0.0000 21747.5499 -27664.4428 307.3256 -49411.9926 -27494.7484 309.2900 62.6822 75.6606 309940.0155 -8.3405 -8.5541 PRESSURE: 49513000 -66.2453 -134.104 78.1552 -134.104 393.816 75.601 78.1552 75.601 -73.7911 GPRESSURE: 49513000 78.4775 216.267 168.486 -66.6959 207.513 164.209 -30.2007 -142.832 27.0174 PRESSAVG: 49513000 -15.6778 6.37042 -43.3493 6.37042 -16.0501 -11.789 -43.3493 -11.789 7.21903 GPRESSAVG: 49513000 -16.449 8.27042 -41.7674 7.86936 -14.4687 -9.9465 -41.2832 -11.8423 7.01475 TIMING: 49513000 CPU: 72434.4, 0.00846814/step Wall: 72434.4, 0.00846814/step, 1.14555 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49513000 1827.8181 10239.0384 6847.6143 93.6282 -67851.5628 -649.7389 0.0000 0.0000 22019.7984 -27473.4042 311.1729 -49493.2026 -27307.6275 308.6122 84.5931 104.3359 311280.3529 -8.1696 -7.9677 PRESSURE: 49513500 217.827 -60.0982 231.468 -60.0982 -175.744 -22.9608 231.468 -22.9608 -130.785 GPRESSURE: 49513500 359.55 -137.92 276.619 54.4311 -249.494 48.6037 279.046 -118.119 -46.9357 PRESSAVG: 49513500 -33.4945 48.7541 -114.294 48.7541 12.4313 19.2185 -114.294 19.2185 16.7369 GPRESSAVG: 49513500 -34.655 50.663 -114.303 49.3125 12.6465 19.7357 -114.149 19.7887 18.0923 TIMING: 49513500 CPU: 72438.7, 0.00843645/step Wall: 72438.7, 0.00843645/step, 1.14009 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49513500 1874.4535 10410.4085 6821.8754 85.2004 -67798.9945 -528.6348 0.0000 0.0000 21693.2480 -27442.4436 306.5582 -49135.6916 -27287.7632 308.9992 -29.5673 21.0402 311644.6373 -1.4421 -1.3054 LDB: ============= START OF LOAD BALANCING ============== 72444.3 LDB: ============== END OF LOAD BALANCING =============== 72444.3 LDB: =============== DONE WITH MIGRATION ================ 72444.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72444.6 LDB: Largest compute 143 load 0.037893 is 12.7% of average load 0.297202 LDB: Average compute 0.010209 is 3.4% of average load 0.297202 LDB: TIME 72444.6 LOAD: AVG 0.297202 MAX 0.320834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72444.6 LOAD: AVG 0.297202 MAX 0.320834 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72444.6 LOAD: AVG 0.297202 MAX 0.313284 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72444.6 LDB: =============== DONE WITH MIGRATION ================ 72444.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49514000 212.334 -73.7433 -244.428 -73.7433 614.068 273.998 -244.428 273.998 456.903 GPRESSURE: 49514000 285.059 -316.664 -108.029 71.0121 539.617 284.053 -274.084 239.459 515.9 PRESSAVG: 49514000 21.5502 12.8445 -34.6201 12.8445 -7.34263 96.7168 -34.6201 96.7168 18.5803 GPRESSAVG: 49514000 21.7442 13.0327 -33.9086 14.6422 -7.66533 95.3853 -36.4272 97.3341 18.7929 TIMING: 49514000 CPU: 72442.9, 0.008466/step Wall: 72442.9, 0.008466/step, 1.14291 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49514000 1908.1467 10319.4807 6829.8081 74.1790 -67708.0190 -491.7574 0.0000 0.0000 21995.2973 -27072.8644 310.8267 -49068.1617 -26893.5807 309.4912 427.7682 446.8588 311621.9491 10.9293 10.9572 PRESSURE: 49514500 -35.0846 284.155 -234.7 284.155 395.08 38.2493 -234.7 38.2493 514.134 GPRESSURE: 49514500 -72.6206 239.978 -95.3941 98.1463 508.905 64.4164 -161.347 1.59091 478.782 PRESSAVG: 49514500 -55.0626 -39.3656 -105.362 -39.3656 64.3931 19.8487 -105.362 19.8487 -10.7086 GPRESSAVG: 49514500 -53.4698 -38.2174 -103.333 -38.5138 63.4347 18.4437 -106.227 17.8466 -10.7826 TIMING: 49514500 CPU: 72447.1, 0.00837557/step Wall: 72447.1, 0.00837556/step, 1.12954 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49514500 1852.3046 10422.0568 6825.3810 75.2736 -67597.3183 -623.8614 0.0000 0.0000 22261.8420 -26784.3216 314.5933 -49046.1636 -26608.4854 312.3020 291.3766 305.0220 312916.7890 -0.4594 -0.2726 WRITING COORDINATES TO DCD FILE AT STEP 49515000 WRITING COORDINATES TO RESTART FILE AT STEP 49515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49515000 -407.547 175.389 439.895 175.389 -622.791 -153.481 439.895 -153.481 -13.8493 GPRESSURE: 49515000 -444.328 199.959 555.259 123.703 -477.313 -221.106 359.166 -49.7471 -57.2069 PRESSAVG: 49515000 -46.6792 10.6145 -71.8106 10.6145 -8.73326 82.7751 -71.8106 82.7751 34.7415 GPRESSAVG: 49515000 -47.2001 12.9959 -72.8128 9.30428 -7.18399 80.9223 -73.24 83.8769 35.8689 TIMING: 49515000 CPU: 72451.3, 0.00837418/step Wall: 72451.3, 0.00837419/step, 1.12819 hours remaining, 3852.460938 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: 49515000 1902.8499 10405.1699 6919.9248 80.3256 -67538.8561 -679.1956 0.0000 0.0000 22062.2046 -26847.5769 311.7722 -48909.7814 -26670.7954 312.4974 -348.0626 -326.2823 312051.1335 -6.8903 -6.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49515000 PRESSURE: 49515500 989.981 -189.979 -399.056 -189.979 -313.775 -115.362 -399.056 -115.362 375.501 GPRESSURE: 49515500 959.472 -134.223 -301.945 -136.194 -109.073 -256.554 -203.009 -93.1151 281.52 PRESSAVG: 49515500 -58.9419 -28.9469 -28.717 -28.9469 38.0746 31.9842 -28.717 31.9842 -31.383 GPRESSAVG: 49515500 -59.9481 -30.5977 -28.6423 -29.759 39.2354 33.7938 -26.2215 32.6785 -30.7484 TIMING: 49515500 CPU: 72455.5, 0.00840432/step Wall: 72455.5, 0.00840432/step, 1.13108 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49515500 1885.7151 10323.3721 6819.9452 90.8712 -67396.2932 -678.8785 0.0000 0.0000 21971.6860 -26983.5821 310.4930 -48955.2681 -26820.2576 311.5246 350.5690 377.3065 312146.4884 -17.4168 -17.1537 LDB: ============= START OF LOAD BALANCING ============== 72457.7 LDB: ============== END OF LOAD BALANCING =============== 72457.7 LDB: =============== DONE WITH MIGRATION ================ 72457.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72458 LDB: Largest compute 1074 load 0.037756 is 12.7% of average load 0.296837 LDB: Average compute 0.010187 is 3.4% of average load 0.296837 LDB: TIME 72458.1 LOAD: AVG 0.296837 MAX 0.322611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72458.1 LOAD: AVG 0.296837 MAX 0.322611 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72458.1 LOAD: AVG 0.296837 MAX 0.313101 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72458.1 LDB: =============== DONE WITH MIGRATION ================ 72458.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49516000 64.899 15.7585 -9.22002 15.7585 -12.8549 -80.0542 -9.22002 -80.0542 -458.29 GPRESSURE: 49516000 56.0345 180.904 48.1747 -64.8591 -22.7922 -122.997 159.324 -288.384 -341.89 PRESSAVG: 49516000 32.3542 41.4537 9.45652 41.4537 14.5787 -31.7978 9.45652 -31.7978 -19.6913 GPRESSAVG: 49516000 32.8776 40.9497 7.84161 42.1496 12.9315 -30.4531 7.88961 -32.4395 -22.011 TIMING: 49516000 CPU: 72459.7, 0.00838364/step Wall: 72459.7, 0.00838364/step, 1.12713 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49516000 1898.1121 10421.1017 6833.8047 82.9395 -67624.3760 -616.2484 0.0000 0.0000 22076.1181 -26928.5484 311.9688 -49004.6665 -26758.0844 311.8792 -135.4153 -102.8827 311877.2055 9.0805 7.9327 PRESSURE: 49516500 -611.784 38.1431 -91.3613 38.1431 -67.9807 282.502 -91.3613 282.502 -100.085 GPRESSURE: 49516500 -520.415 -49.3375 109.648 175.85 -154.283 129.77 -225.655 426.691 -33.6891 PRESSAVG: 49516500 28.0969 66.7265 30.3727 66.7265 -7.50703 15.432 30.3727 15.432 23.746 GPRESSAVG: 49516500 28.0459 64.204 30.4068 66.4519 -8.17436 11.8514 30.028 18.2129 25.6981 TIMING: 49516500 CPU: 72463.9, 0.00836419/step Wall: 72463.9, 0.00836419/step, 1.12336 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49516500 1870.4205 10452.7024 6852.2181 85.0488 -67420.5257 -720.8578 0.0000 0.0000 21852.3045 -27028.6892 308.8059 -48880.9937 -26861.0897 311.3037 -259.9500 -236.1289 312509.2440 14.7786 15.1899 PRESSURE: 49517000 -422.505 351.744 -308.215 351.744 -693.862 -149.339 -308.215 -149.339 -75.8237 GPRESSURE: 49517000 -383.374 200.137 -271.973 230.162 -629.063 -224.116 -192.041 50.6511 -136.774 PRESSAVG: 49517000 44.6059 -14.094 -65.4328 -14.094 -6.31821 -6.33606 -65.4328 -6.33606 -5.93398 GPRESSAVG: 49517000 44.7643 -13.8393 -65.2218 -12.5848 -6.52959 -6.55369 -65.2715 -6.92597 -7.06977 TIMING: 49517000 CPU: 72468, 0.00837568/step Wall: 72468, 0.00837568/step, 1.12374 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49517000 1887.5888 10390.3755 6840.9830 85.9874 -67813.5417 -543.1042 0.0000 0.0000 21889.8642 -27261.8471 309.3367 -49151.7113 -27096.0104 310.1513 -397.3968 -383.0706 311933.6901 10.7846 10.3883 LDB: ============= START OF LOAD BALANCING ============== 72471.1 LDB: ============== END OF LOAD BALANCING =============== 72471.1 LDB: =============== DONE WITH MIGRATION ================ 72471.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72471.5 LDB: Largest compute 754 load 0.039527 is 13.3% of average load 0.297258 LDB: Average compute 0.010174 is 3.4% of average load 0.297258 LDB: TIME 72471.5 LOAD: AVG 0.297258 MAX 0.327453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72471.5 LOAD: AVG 0.297258 MAX 0.327453 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72471.5 LOAD: AVG 0.297258 MAX 0.31272 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72471.5 LDB: =============== DONE WITH MIGRATION ================ 72471.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49517500 -594.419 -153.557 -155.255 -153.557 240.818 133.131 -155.255 133.131 -432.308 GPRESSURE: 49517500 -569.774 -147.235 -451.716 62.4566 230.146 151.33 -6.17657 173.794 -302.029 PRESSAVG: 49517500 33.6242 92.1858 35.7559 92.1858 -4.24928 -10.0853 35.7559 -10.0853 4.22973 GPRESSAVG: 49517500 33.6172 91.2997 34.9379 91.4654 -4.74666 -9.74252 37.229 -7.55284 4.99149 TIMING: 49517500 CPU: 72472.3, 0.00844463/step Wall: 72472.3, 0.00844463/step, 1.13182 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49517500 1891.8661 10288.3688 6834.6332 87.2484 -67725.4397 -613.0044 0.0000 0.0000 21934.8882 -27301.4395 309.9730 -49236.3277 -27131.2622 309.5864 -261.9694 -213.8857 311962.3201 11.2015 11.2874 PRESSURE: 49518000 738.152 -31.8876 312.888 -31.8876 -363.367 -119.268 312.888 -119.268 -22.7562 GPRESSURE: 49518000 778.023 -324.631 246.624 172.456 -312.108 -138.011 243.637 56.1783 -61.2336 PRESSAVG: 49518000 37.844 17.3955 -5.03055 17.3955 -4.36298 45.1307 -5.03055 45.1307 38.9727 GPRESSAVG: 49518000 37.3586 20.4325 -4.02031 15.1731 -6.07963 46.7647 -5.97302 43.999 39.2853 TIMING: 49518000 CPU: 72476.4, 0.00836509/step Wall: 72476.4, 0.00836509/step, 1.11999 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49518000 1834.8592 10512.1127 6888.3865 88.4915 -67834.0754 -532.9284 0.0000 0.0000 22113.9881 -26929.1658 312.5039 -49043.1539 -26763.0727 310.5012 117.3428 134.8938 310665.0286 24.1512 23.5214 PRESSURE: 49518500 275.572 93.7646 -287.728 93.7646 190.345 -194.086 -287.728 -194.086 546.275 GPRESSURE: 49518500 422.311 223.268 -420.39 157.966 199.568 -278.553 -250.011 -159.499 570.826 PRESSAVG: 49518500 71.5371 -2.05454 -3.96966 -2.05454 -37.3871 38.1636 -3.96966 38.1636 12.636 GPRESSAVG: 49518500 72.7757 -3.89007 -4.04991 -1.85883 -38.1105 36.406 -3.22649 40.6489 12.7339 TIMING: 49518500 CPU: 72480.6, 0.00837308/step Wall: 72480.6, 0.00837308/step, 1.1199 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49518500 1858.1559 10334.5157 6859.5977 88.4593 -67848.1833 -351.1790 0.0000 0.0000 21958.8085 -27099.8251 310.3110 -49058.6336 -26920.6067 311.4862 337.3975 397.5684 310346.9051 15.5953 15.7997 LDB: ============= START OF LOAD BALANCING ============== 72484.5 LDB: ============== END OF LOAD BALANCING =============== 72484.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72484.6 LDB: ============= START OF LOAD BALANCING ============== 72484.9 LDB: Largest compute 143 load 0.036898 is 12.4% of average load 0.298135 LDB: Average compute 0.010218 is 3.4% of average load 0.298135 LDB: TIME 72484.9 LOAD: AVG 0.298135 MAX 0.325068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72484.9 LOAD: AVG 0.298135 MAX 0.325068 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72484.9 LOAD: AVG 0.298135 MAX 0.314036 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72484.9 LDB: =============== DONE WITH MIGRATION ================ 72484.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49519000 136.2 -296.803 69.0913 -296.803 201.783 -80.6604 69.0913 -80.6604 437.33 GPRESSURE: 49519000 69.6565 -297.09 47.0577 -197.029 353.113 -162.917 175.917 -67.1983 424.141 PRESSAVG: 49519000 -4.656 -21.8104 -19.7427 -21.8104 27.138 -25.7266 -19.7427 -25.7266 -3.34077 GPRESSAVG: 49519000 -7.83258 -19.5619 -21.1295 -22.6377 30.1541 -27.571 -20.6732 -24.2937 -3.26144 TIMING: 49519000 CPU: 72484.8, 0.00843364/step Wall: 72484.8, 0.00843364/step, 1.12683 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49519000 1879.5869 10499.9622 6842.9515 84.1032 -67930.1365 -506.9228 0.0000 0.0000 21880.4100 -27250.0455 309.2031 -49130.4555 -27082.4284 310.6973 258.4374 282.3034 309677.7274 6.3804 6.3533 PRESSURE: 49519500 50.973 210.02 -26.9646 210.02 -261.624 -14.7982 -26.9646 -14.7982 82.7893 GPRESSURE: 49519500 176.23 120.717 -77.8973 228.217 -194.51 -62.4942 75.0489 -56.0609 -8.29733 PRESSAVG: 49519500 -79.5964 -36.1833 26.1709 -36.1833 53.6545 -11.8023 26.1709 -11.8023 -16.3184 GPRESSAVG: 49519500 -77.0972 -36.8748 28.9619 -36.9843 53.0416 -11.0324 26.1715 -11.1528 -16.0969 TIMING: 49519500 CPU: 72489.1, 0.00849039/step Wall: 72489.1, 0.00849039/step, 1.13323 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49519500 1811.0921 10344.5492 6808.3553 88.7663 -67740.3703 -796.1989 0.0000 0.0000 22037.7475 -27446.0589 311.4265 -49483.8065 -27264.0660 311.0591 -42.6206 -8.8591 310437.6530 -14.0868 -13.3842 WRITING COORDINATES TO DCD FILE AT STEP 49520000 WRITING COORDINATES TO RESTART FILE AT STEP 49520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49520000 469.704 159.887 -210.858 159.887 265.019 33.4228 -210.858 33.4228 208.331 GPRESSURE: 49520000 560.29 94.1642 -303.924 36.3398 220.524 -68.8341 -15.3188 113.902 246.565 PRESSAVG: 49520000 -36.7364 -20.0326 -15.7297 -20.0326 53.0679 -16.0994 -15.7297 -16.0994 15.1697 GPRESSAVG: 49520000 -38.6276 -20.276 -17.6332 -22.33 53.2863 -18.2055 -17.5889 -15.999 15.6831 TIMING: 49520000 CPU: 72493.4, 0.00852383/step Wall: 72493.4, 0.00852383/step, 1.13651 hours remaining, 3852.460938 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: 49520000 1906.2406 10366.9131 6828.0600 81.2161 -68084.2402 -372.4971 0.0000 0.0000 22069.4744 -27204.8330 311.8749 -49274.3074 -27032.6498 310.0403 314.3516 342.4597 309907.2184 10.5004 10.1139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49520000 LDB: ============= START OF LOAD BALANCING ============== 72498.1 LDB: ============== END OF LOAD BALANCING =============== 72498.1 LDB: =============== DONE WITH MIGRATION ================ 72498.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72498.4 LDB: Largest compute 754 load 0.038744 is 13.0% of average load 0.297881 LDB: Average compute 0.010221 is 3.4% of average load 0.297881 LDB: TIME 72498.4 LOAD: AVG 0.297881 MAX 0.317899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72498.4 LOAD: AVG 0.297881 MAX 0.317899 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72498.4 LOAD: AVG 0.297881 MAX 0.314017 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72498.4 LDB: =============== DONE WITH MIGRATION ================ 72498.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49520500 199.467 2.56814 28.8334 2.56814 -375.313 98.1046 28.8334 98.1046 -311.098 GPRESSURE: 49520500 298.359 -184.341 -122.139 -151.773 -311.242 86.0898 42.1654 42.6774 -434.753 PRESSAVG: 49520500 40.3247 -40.6471 -19.795 -40.6471 -11.2612 33.5293 -19.795 33.5293 -8.25978 GPRESSAVG: 49520500 40.7517 -39.256 -18.2131 -40.9986 -12.8488 35.4464 -19.1254 30.4448 -8.1482 TIMING: 49520500 CPU: 72497.6, 0.00840235/step Wall: 72497.6, 0.00840235/step, 1.11915 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49520500 1857.6331 10526.0182 6917.8724 79.9602 -67890.2450 -570.0501 0.0000 0.0000 21892.0257 -27186.7854 309.3673 -49078.8111 -27020.3120 310.6770 -162.3148 -149.2115 311058.0918 6.9346 6.5849 PRESSURE: 49521000 -32.5948 -51.6304 52.0443 -51.6304 -122.758 -104.965 52.0443 -104.965 474.661 GPRESSURE: 49521000 -53.778 33.7414 101.168 178.86 -34.0402 -33.2997 15.187 -9.65648 506.068 PRESSAVG: 49521000 28.8543 -8.73055 0.416862 -8.73055 -54.7568 -18.6336 0.416862 -18.6336 0.610839 GPRESSAVG: 49521000 30.39 -10.7929 1.35898 -7.57895 -54.6139 -17.7574 0.990205 -15.9974 2.32603 TIMING: 49521000 CPU: 72501.7, 0.00836319/step Wall: 72501.7, 0.00836319/step, 1.11277 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49521000 1832.0672 10399.6233 6856.3555 76.9306 -67894.3083 -331.4617 0.0000 0.0000 21737.5143 -27323.2791 307.1838 -49060.7934 -27152.6417 309.7288 106.4360 139.4166 311978.5322 -8.4305 -7.2993 PRESSURE: 49521500 319.609 -87.2223 -183.631 -87.2223 204.486 -704.166 -183.631 -704.166 290.288 GPRESSURE: 49521500 224.229 15.0241 -272.628 3.60413 347.306 -672.452 -250.094 -624.118 321.949 PRESSAVG: 49521500 26.1241 32.9731 18.6741 32.9731 -31.1297 -68.8183 18.6741 -68.8183 0.84136 GPRESSAVG: 49521500 25.9271 32.0835 17.8855 31.9841 -30.1701 -70.2826 18.4304 -67.3375 1.01404 TIMING: 49521500 CPU: 72505.9, 0.0083955/step Wall: 72505.9, 0.0083955/step, 1.1159 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49521500 1859.9554 10493.6854 6832.7320 87.7222 -67963.7311 -370.2954 0.0000 0.0000 22058.0704 -27001.8610 311.7137 -49059.9315 -26833.9021 311.5068 271.4611 297.8284 310532.2828 -1.3881 -1.0763 LDB: ============= START OF LOAD BALANCING ============== 72511.5 LDB: ============== END OF LOAD BALANCING =============== 72511.5 LDB: =============== DONE WITH MIGRATION ================ 72511.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72511.9 LDB: Largest compute 143 load 0.039804 is 13.4% of average load 0.297210 LDB: Average compute 0.010212 is 3.4% of average load 0.297210 LDB: TIME 72511.9 LOAD: AVG 0.29721 MAX 0.321584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72511.9 LOAD: AVG 0.29721 MAX 0.321584 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72511.9 LOAD: AVG 0.29721 MAX 0.313454 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72511.9 LDB: =============== DONE WITH MIGRATION ================ 72511.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49522000 -65.7321 513.703 159.313 513.703 146.607 -71.5387 159.313 -71.5387 97.8522 GPRESSURE: 49522000 -66.2551 394.482 160.515 413.973 167.602 -48.0273 243.255 -28.1676 120.49 PRESSAVG: 49522000 40.5784 -22.8551 -33.7045 -22.8551 -59.6351 51.0425 -33.7045 51.0425 40.1748 GPRESSAVG: 49522000 38.637 -23.855 -33.7325 -23.3078 -59.164 51.5913 -35.133 50.8909 42.1016 TIMING: 49522000 CPU: 72510.2, 0.0084445/step Wall: 72510.2, 0.0084445/step, 1.12124 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49522000 1924.6002 10435.3834 6804.3199 72.1927 -67680.4275 -476.3413 0.0000 0.0000 22084.6562 -26835.6164 312.0894 -48920.2726 -26665.3425 311.9936 59.5758 73.9458 311622.1798 7.0394 7.1915 PRESSURE: 49522500 -452.32 38.9954 128.898 38.9954 469.975 -460.349 128.898 -460.349 -143.811 GPRESSURE: 49522500 -254.32 225.411 295.312 -132.819 408.493 -520.688 -129.68 -375.93 -208.823 PRESSAVG: 49522500 3.63926 21.7137 6.2764 21.7137 -36.2978 -17.7432 6.2764 -17.7432 -41.641 GPRESSAVG: 49522500 3.49062 22.5039 8.40961 22.2153 -38.3901 -17.0168 4.66705 -19.2333 -41.3527 TIMING: 49522500 CPU: 72514.4, 0.00842875/step Wall: 72514.4, 0.00842875/step, 1.11798 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49522500 1898.3389 10344.6369 6798.6185 86.0903 -67762.9253 -483.0829 0.0000 0.0000 21983.1162 -27135.2076 310.6545 -49118.3237 -26957.2254 311.6019 -42.0519 -18.2168 311551.5331 -24.7665 -25.4174 PRESSURE: 49523000 -166.577 205.717 -185.725 205.717 454.624 639.211 -185.725 639.211 -242.053 GPRESSURE: 49523000 -159.028 55.916 -293.211 106.696 523.003 604.17 -279.546 549.735 -216.114 PRESSAVG: 49523000 29.7316 -7.87087 -46.5345 -7.87087 31.6141 109.971 -46.5345 109.971 19.8228 GPRESSAVG: 49523000 29.9578 -6.5514 -48.0791 -7.40022 34.5226 112.388 -47.0578 109.405 19.9548 TIMING: 49523000 CPU: 72518.6, 0.00844987/step Wall: 72518.6, 0.00844987/step, 1.11961 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49523000 1828.4147 10478.2976 6849.7961 90.6764 -68049.4056 -372.3594 0.0000 0.0000 21983.1492 -27191.4309 310.6550 -49174.5802 -27024.4831 310.7292 15.3313 49.2874 310013.4377 27.0561 28.1451 PRESSURE: 49523500 -568.682 18.2797 -132.44 18.2797 -682.75 -2.41313 -132.44 -2.41313 350.131 GPRESSURE: 49523500 -384.224 -12.2189 -241.755 -15.807 -677.132 -102.032 44.7678 -127.141 235.474 PRESSAVG: 49523500 8.00531 28.5673 -42.0771 28.5673 -8.08628 26.8749 -42.0771 26.8749 11.3264 GPRESSAVG: 49523500 9.49527 28.9969 -41.916 30.084 -8.73874 23.2214 -41.9009 25.1033 13.5616 TIMING: 49523500 CPU: 72522.8, 0.00840062/step Wall: 72522.8, 0.00840062/step, 1.11192 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49523500 1864.4821 10400.6380 6820.8687 81.4594 -67527.8115 -658.0162 0.0000 0.0000 21870.6623 -27147.7172 309.0654 -49018.3795 -26984.2321 310.9675 -300.4337 -275.2941 311782.5481 3.7485 4.7727 LDB: ============= START OF LOAD BALANCING ============== 72525 LDB: ============== END OF LOAD BALANCING =============== 72525 LDB: =============== DONE WITH MIGRATION ================ 72525 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72525.4 LDB: Largest compute 754 load 0.039767 is 13.4% of average load 0.295935 LDB: Average compute 0.010174 is 3.4% of average load 0.295935 LDB: TIME 72525.4 LOAD: AVG 0.295935 MAX 0.317423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72525.4 LOAD: AVG 0.295935 MAX 0.317423 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72525.4 LOAD: AVG 0.295935 MAX 0.312076 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72525.4 LDB: =============== DONE WITH MIGRATION ================ 72525.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49524000 237.803 257.848 134.98 257.848 157.47 -220.885 134.98 -220.885 447.767 GPRESSURE: 49524000 181.569 134.153 231.905 277.347 194.435 -294.462 174.411 -93.7753 450.886 PRESSAVG: 49524000 -36.6591 19.57 32.4271 19.57 -0.265545 -65.3576 32.4271 -65.3576 -1.04158 GPRESSAVG: 49524000 -36.1114 18.9311 32.9104 19.0429 -0.627819 -65.6533 33.1683 -64.0527 -0.63882 TIMING: 49524000 CPU: 72527, 0.008396/step Wall: 72527, 0.008396/step, 1.11014 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49524000 1941.0331 10497.8186 6735.5091 88.2308 -67689.9121 -554.8352 0.0000 0.0000 22046.5146 -26935.6411 311.5504 -48982.1557 -26772.7138 311.4826 281.0132 275.6300 311053.4547 -12.6554 -12.4593 PRESSURE: 49524500 585.099 379.314 -488.352 379.314 -188.251 -108.752 -488.352 -108.752 23.198 GPRESSURE: 49524500 689.652 226.919 -479.548 411.648 -201.095 -199.856 -455.705 -47.6848 -32.8563 PRESSAVG: 49524500 27.764 -13.6246 -50.0379 -13.6246 -52.5414 -97.5315 -50.0379 -97.5315 -9.35067 GPRESSAVG: 49524500 26.8611 -13.5493 -50.6375 -13.8104 -52.9292 -97.5834 -48.3898 -98.7204 -11.2142 TIMING: 49524500 CPU: 72531.2, 0.00835601/step Wall: 72531.2, 0.00835601/step, 1.10369 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49524500 1865.6502 10296.0856 6925.9316 84.7201 -67592.3320 -560.7776 0.0000 0.0000 21979.1022 -27001.6198 310.5978 -48980.7221 -26827.3264 312.3807 140.0153 151.9002 312100.0942 -11.3760 -12.4274 WRITING COORDINATES TO DCD FILE AT STEP 49525000 WRITING COORDINATES TO RESTART FILE AT STEP 49525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49525000 112.876 61.97 -327.191 61.97 139.032 -72.1468 -327.191 -72.1468 -82.2538 GPRESSURE: 49525000 73.1587 47.4596 -245.323 -42.5639 173.353 -204.216 -140.294 238.037 -55.7866 PRESSAVG: 49525000 -20.1662 -22.5526 9.51382 -22.5526 -62.0675 10.7351 9.51382 10.7351 -11.5139 GPRESSAVG: 49525000 -21.5315 -23.0621 10.908 -20.7657 -63.1915 10.5044 8.72788 10.3909 -11.2227 TIMING: 49525000 CPU: 72535.4, 0.00842976/step Wall: 72535.4, 0.00842975/step, 1.11226 hours remaining, 3852.460938 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: 49525000 1906.7517 10247.8612 6836.2191 79.6095 -67961.9797 -419.9562 0.0000 0.0000 21989.8967 -27321.5977 310.7503 -49311.4944 -27136.1731 310.4786 56.5515 63.5751 312118.6307 -31.2492 -31.9819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49525000 LDB: ============= START OF LOAD BALANCING ============== 72538.5 LDB: ============== END OF LOAD BALANCING =============== 72538.5 LDB: =============== DONE WITH MIGRATION ================ 72538.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72538.8 LDB: Largest compute 754 load 0.041541 is 13.9% of average load 0.298632 LDB: Average compute 0.010211 is 3.4% of average load 0.298632 LDB: TIME 72538.8 LOAD: AVG 0.298632 MAX 0.329803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72538.8 LOAD: AVG 0.298632 MAX 0.329803 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72538.8 LOAD: AVG 0.298632 MAX 0.314781 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72538.8 LDB: =============== DONE WITH MIGRATION ================ 72538.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49525500 254.594 256.407 4.86548 256.407 160.437 39.6404 4.86548 39.6404 721.735 GPRESSURE: 49525500 270.445 285.149 123.781 181.955 242.937 12.7243 -33.1825 -270.217 732.964 PRESSAVG: 49525500 17.9024 -55.1418 -10.6602 -55.1418 114.617 -65.3355 -10.6602 -65.3355 -3.47987 GPRESSAVG: 49525500 18.8968 -55.7658 -11.5094 -56.0223 112.616 -64.3487 -10.3676 -67.7674 -2.9846 TIMING: 49525500 CPU: 72539.6, 0.00848151/step Wall: 72539.6, 0.00848152/step, 1.11791 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49525500 1831.9373 10354.6921 6767.5169 82.5289 -68057.3905 -376.7665 0.0000 0.0000 22236.2630 -27161.2187 314.2319 -49397.4817 -26989.9010 310.7885 378.9224 415.4485 310567.6250 43.0132 42.8428 PRESSURE: 49526000 -112.497 14.7442 -108.925 14.7442 319.76 -193.041 -108.925 -193.041 -273.883 GPRESSURE: 49526000 90.9439 -33.5603 -226.375 31.9882 206.787 -179.912 -165.137 -105.15 -337.761 PRESSAVG: 49526000 -17.3195 -77.4244 41.3363 -77.4244 -22.2403 -84.8611 41.3363 -84.8611 15.3704 GPRESSAVG: 49526000 -15.9677 -78.368 42.4733 -78.9088 -21.2783 -87.9158 40.1108 -83.4822 17.1348 TIMING: 49526000 CPU: 72543.8, 0.00844019/step Wall: 72543.8, 0.00844019/step, 1.11129 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49526000 1904.5503 10269.5261 6851.2418 88.2068 -67578.4863 -634.5104 0.0000 0.0000 21809.1481 -27290.3236 308.1961 -49099.4717 -27115.8268 311.2903 -22.2067 -13.3434 311906.9228 -8.0631 -6.7038 PRESSURE: 49526500 -52.0029 -207.723 -7.72841 -207.723 580.739 98.7792 -7.72841 98.7792 186.079 GPRESSURE: 49526500 -71.4087 -149.132 61.3652 -196.516 584.522 195.71 65.8796 5.66957 284.939 PRESSAVG: 49526500 32.2865 -85.1995 23.5608 -85.1995 18.9248 -0.990915 23.5608 -0.990915 3.76218 GPRESSAVG: 49526500 33.513 -87.0303 22.4655 -84.9494 18.3658 -1.28071 25.477 -1.32608 4.44368 TIMING: 49526500 CPU: 72548.1, 0.00841817/step Wall: 72548.1, 0.00841817/step, 1.10722 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49526500 1847.9044 10227.8908 6855.9814 83.4042 -67693.6117 -519.9480 0.0000 0.0000 21840.6584 -27357.7206 308.6414 -49198.3791 -27188.4393 309.9171 238.2717 266.0172 312885.2745 18.3245 18.7742 LDB: ============= START OF LOAD BALANCING ============== 72552 LDB: ============== END OF LOAD BALANCING =============== 72552 LDB: =============== DONE WITH MIGRATION ================ 72552 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72552.3 LDB: Largest compute 754 load 0.038982 is 13.1% of average load 0.297748 LDB: Average compute 0.010205 is 3.4% of average load 0.297748 LDB: TIME 72552.3 LOAD: AVG 0.297748 MAX 0.324835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72552.3 LOAD: AVG 0.297748 MAX 0.324835 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72552.3 LOAD: AVG 0.297748 MAX 0.31345 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72552.3 LDB: =============== DONE WITH MIGRATION ================ 72552.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49527000 85.1323 69.9614 -135.317 69.9614 6.78649 82.2273 -135.317 82.2273 -314.788 GPRESSURE: 49527000 18.829 195.346 -281.754 42.1441 -26.5579 62.8337 -156.853 75.2488 -202.802 PRESSAVG: 49527000 -18.5989 16.9281 9.04144 16.9281 37.7057 -77.8916 9.04144 -77.8916 1.37936 GPRESSAVG: 49527000 -18.0661 17.5742 8.81582 18.5652 35.5423 -76.4157 7.60546 -77.8083 1.6728 TIMING: 49527000 CPU: 72552.3, 0.0084232/step Wall: 72552.3, 0.0084232/step, 1.10672 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49527000 1862.3448 10381.0687 6780.4800 76.4737 -67786.7237 -625.3948 0.0000 0.0000 21932.9684 -27378.7831 309.9459 -49311.7514 -27204.1863 308.6686 -74.2898 -70.1769 311935.3127 6.8287 6.3830 PRESSURE: 49527500 28.8994 209.819 -288.766 209.819 141.645 -125.183 -288.766 -125.183 182.193 GPRESSURE: 49527500 149.181 168.438 -197.963 384.442 104.547 -28.7524 -398.911 -274.132 176.97 PRESSAVG: 49527500 -30.4587 10.5179 -26.222 10.5179 27.2246 -88.3742 -26.222 -88.3742 -5.81547 GPRESSAVG: 49527500 -28.9883 12.3733 -26.8951 10.091 26.3193 -88.2699 -26.2742 -89.2256 -7.20914 TIMING: 49527500 CPU: 72556.5, 0.00844845/step Wall: 72556.5, 0.00844845/step, 1.10886 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49527500 1838.2303 10215.2421 6859.8356 84.5934 -67959.0836 -499.4106 0.0000 0.0000 21954.2767 -27506.3161 310.2470 -49460.5928 -27330.9832 309.1364 117.5789 143.5661 311296.0779 -3.0165 -3.2927 PRESSURE: 49528000 -141.126 -139.992 -136.146 -139.992 -343.148 -124.401 -136.146 -124.401 278.344 GPRESSURE: 49528000 -155.364 -143.464 -92.7841 -154.986 -317.287 -158.362 -209.214 -79.2499 355.031 PRESSAVG: 49528000 3.81591 -69.9755 -20.9805 -69.9755 -5.34695 -76.576 -20.9805 -76.576 -4.06202 GPRESSAVG: 49528000 1.23509 -69.4534 -19.3432 -72.7073 -6.48408 -78.0964 -21.8547 -77.1587 -2.23249 TIMING: 49528000 CPU: 72560.7, 0.0083521/step Wall: 72560.7, 0.0083521/step, 1.09505 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49528000 1877.1332 10157.9916 6877.8062 77.1303 -68017.3532 -395.9084 0.0000 0.0000 21837.3146 -27585.8857 308.5941 -49423.2003 -27416.7391 308.6340 -68.6433 -39.2066 312187.8151 -1.8644 -2.4938 LDB: ============= START OF LOAD BALANCING ============== 72565.4 LDB: ============== END OF LOAD BALANCING =============== 72565.4 LDB: =============== DONE WITH MIGRATION ================ 72565.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72565.8 LDB: Largest compute 754 load 0.041330 is 14.0% of average load 0.296242 LDB: Average compute 0.010159 is 3.4% of average load 0.296242 LDB: TIME 72565.8 LOAD: AVG 0.296242 MAX 0.31793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72565.8 LOAD: AVG 0.296242 MAX 0.31793 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72565.8 LOAD: AVG 0.296242 MAX 0.312469 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72565.8 LDB: =============== DONE WITH MIGRATION ================ 72565.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49528500 320.227 -385.381 363.679 -385.381 293.44 -385.798 363.679 -385.798 -481.011 GPRESSURE: 49528500 179.808 -380.111 387.882 -348.91 264.905 -430.894 327.032 -326.417 -285.717 PRESSAVG: 49528500 3.27271 -79.7734 -26.0784 -79.7734 -64.2054 -7.59321 -26.0784 -7.59321 3.31836 GPRESSAVG: 49528500 3.88946 -80.3905 -27.1494 -80.328 -61.1309 -8.16824 -26.9892 -7.59671 1.72992 TIMING: 49528500 CPU: 72564.9, 0.00843157/step Wall: 72564.9, 0.00843157/step, 1.1043 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49528500 1855.6591 10225.4643 6809.6054 82.5163 -67690.4491 -603.1449 0.0000 0.0000 21765.5815 -27554.7674 307.5804 -49320.3489 -27382.8111 307.8510 44.2189 52.9986 311800.1276 -19.2048 -18.5038 PRESSURE: 49529000 -170.581 -37.5687 99.4066 -37.5687 -318.011 -71.3972 99.4066 -71.3972 77.6612 GPRESSURE: 49529000 -170.204 7.11376 17.6165 21.4501 -139.065 -148.582 -18.0951 -55.8327 -41.9937 PRESSAVG: 49529000 6.87172 -8.35204 -52.4541 -8.35204 -4.76552 -27.2728 -52.4541 -27.2728 2.0331 GPRESSAVG: 49529000 7.08147 -9.17748 -53.5827 -7.60861 -2.76832 -26.3995 -50.7614 -28.015 2.28207 TIMING: 49529000 CPU: 72569.1, 0.00847799/step Wall: 72569.1, 0.00847799/step, 1.1092 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49529000 1838.7368 10198.1733 6819.4303 86.7831 -67729.5735 -599.9043 0.0000 0.0000 21764.6868 -27621.6674 307.5678 -49386.3542 -27453.8499 308.2767 -136.9772 -117.0876 311794.5570 1.3798 2.1984 PRESSURE: 49529500 -113.555 -39.0941 -310.376 -39.0941 -81.7633 -86.8731 -310.376 -86.8731 227.504 GPRESSURE: 49529500 -68.6342 -98.5347 -306.313 -39.1886 -2.2671 -3.99383 -149.83 -153.773 153.671 PRESSAVG: 49529500 -34.4634 -28.1345 -7.25631 -28.1345 3.74514 30.9846 -7.25631 30.9846 7.67482 GPRESSAVG: 49529500 -34.7885 -28.0486 -6.1304 -27.9904 3.61479 30.3212 -7.80438 29.1987 9.36349 TIMING: 49529500 CPU: 72573.3, 0.00838061/step Wall: 72573.3, 0.00838061/step, 1.0953 hours remaining, 3852.460938 MB of memory in use. ENERGY: 49529500 1890.1299 10298.1035 6778.5185 92.2452 -68127.8094 -392.3889 0.0000 0.0000 21909.3595 -27551.8416 309.6122 -49461.2011 -27382.9451 307.5944 10.7285 27.5899 310426.5103 -7.6812 -7.2701 LDB: ============= START OF LOAD BALANCING ============== 72578.9 LDB: ============== END OF LOAD BALANCING =============== 72578.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72578.9 LDB: ============= START OF LOAD BALANCING ============== 72579.2 LDB: Largest compute 144 load 0.040687 is 13.7% of average load 0.296012 LDB: Average compute 0.010183 is 3.4% of average load 0.296012 LDB: TIME 72579.2 LOAD: AVG 0.296012 MAX 0.319554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.46 MB LDB: TIME 72579.2 LOAD: AVG 0.296012 MAX 0.319554 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: TIME 72579.2 LOAD: AVG 0.296012 MAX 0.311967 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.46 MB LDB: ============== END OF LOAD BALANCING =============== 72579.2 LDB: =============== DONE WITH MIGRATION ================ 72579.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49530000 WRITING COORDINATES TO RESTART FILE AT STEP 49530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49530000 -422.309 46.8688 -108.53 46.8688 -339.081 86.8411 -108.53 86.8411 -97.4432 GPRESSURE: 49530000 -387.442 134.828 -116.165 137.932 -341.125 -187.052 -181.465 -24.4427 -84.0924 PRESSAVG: 49530000 12.5673 -4.24786 -23.7007 -4.24786 -15.9389 56.6414 -23.7007 56.6414 25.4494 GPRESSAVG: 49530000 13.3884 -4.7759 -24.6204 -2.78182 -15.4525 57.3768 -23.5381 55.5537 24.1758 TIMING: 49530000 CPU: 72577.6, 0.0085997/step Wall: 72577.6, 0.0085997/step, 1.12274 hours remaining, 3852.597656 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: 49530000 1849.0588 10426.2841 6814.8410 74.6535 -67653.0324 -602.8964 0.0000 0.0000 21840.5840 -27250.5075 308.6403 -49091.0916 -27080.5205 308.8234 -286.2777 -270.8864 312361.1260 7.3593 7.3705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49530000 PRESSURE: 49530500 134.011 16.4162 -271.222 16.4162 -146.784 103.955 -271.222 103.955 -205.665 GPRESSURE: 49530500 111.119 2.29151 -96.277 91.9524 -99.5279 106.187 -291.389 44.7913 -172.07 PRESSAVG: 49530500 -73.2817 -19.8093 0.853303 -19.8093 34.8803 1.13865 0.853304 1.13865 5.81405 GPRESSAVG: 49530500 -73.8362 -18.5724 0.091402 -20.4878 34.2155 -1.36196 1.54539 4.48213 7.23091 TIMING: 49530500 CPU: 72581.9, 0.00854335/step Wall: 72581.9, 0.00854335/step, 1.11419 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49530500 1880.8920 10397.0375 6773.0755 85.2366 -67920.5184 -568.4673 0.0000 0.0000 21889.6092 -27463.1350 309.3331 -49352.7442 -27294.4946 308.8127 -72.8125 -53.4930 312094.7277 -10.8625 -10.7966 PRESSURE: 49531000 -527.218 280.091 -196.145 280.091 517.701 -124.901 -196.145 -124.901 274.257 GPRESSURE: 49531000 -353.011 349.584 -245.998 359.78 436.001 28.3559 -42.8606 -28.7167 239.481 PRESSAVG: 49531000 -101.041 4.76517 -14.0405 4.76517 112.564 -50.9897 -14.0405 -50.9897 -29.5614 GPRESSAVG: 49531000 -100.925 3.7121 -13.8733 3.3878 111.762 -51.4509 -13.9488 -50.1472 -29.8247 TIMING: 49531000 CPU: 72586.1, 0.00840165/step Wall: 72586.1, 0.00840165/step, 1.09455 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49531000 1909.9679 10270.3134 6851.1574 89.0910 -67785.6866 -599.3874 0.0000 0.0000 21894.4044 -27370.1398 309.4009 -49264.5442 -27194.5155 309.0609 88.2467 107.4903 312280.1262 -6.0127 -6.3292 PRESSURE: 49531500 265.045 -36.0232 -6.64742 -36.0232 198.638 472.749 -6.64741 472.749 237.357 GPRESSURE: 49531500 461.473 -17.0366 84.1732 -80.0014 177.997 470.352 42.2452 189.235 116.666 PRESSAVG: 49531500 20.8756 6.99784 -13.8268 6.99784 32.7096 10.1493 -13.8268 10.1493 -36.4391 GPRESSAVG: 49531500 22.8975 5.98191 -13.9094 6.94349 31.6088 8.96243 -14.8408 9.20633 -36.6077 TIMING: 49531500 CPU: 72590.3, 0.00840061/step Wall: 72590.3, 0.00840061/step, 1.09325 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49531500 1913.2693 10462.9092 6842.9644 89.9969 -67847.4893 -382.3381 0.0000 0.0000 22006.0130 -26914.6746 310.9781 -48920.6876 -26743.6701 310.8400 233.6802 252.0455 311675.7979 5.7154 5.9662 LDB: ============= START OF LOAD BALANCING ============== 72592.5 LDB: ============== END OF LOAD BALANCING =============== 72592.5 LDB: =============== DONE WITH MIGRATION ================ 72592.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72592.9 LDB: Largest compute 920 load 0.037084 is 12.5% of average load 0.296289 LDB: Average compute 0.010167 is 3.4% of average load 0.296289 LDB: TIME 72592.9 LOAD: AVG 0.296289 MAX 0.319989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72592.9 LOAD: AVG 0.296289 MAX 0.319989 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72592.9 LOAD: AVG 0.296289 MAX 0.312197 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72592.9 LDB: =============== DONE WITH MIGRATION ================ 72592.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49532000 -82.4245 167.756 -155.848 167.756 -789.181 532.121 -155.848 532.121 183.038 GPRESSURE: 49532000 -180.616 332.69 -20.1602 185.579 -603.929 434.061 -322.495 413.278 105.167 PRESSAVG: 49532000 -94.5073 -19.8156 -16.9491 -19.8156 33.791 19.092 -16.9491 19.092 19.8606 GPRESSAVG: 49532000 -93.8451 -20.0229 -16.249 -21.3628 33.8403 20.1393 -16.1622 16.7169 19.6662 TIMING: 49532000 CPU: 72594.5, 0.00839882/step Wall: 72594.5, 0.00839882/step, 1.09185 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49532000 1886.6411 10437.3867 6812.5073 74.4135 -67671.7734 -723.4666 0.0000 0.0000 21988.4606 -27195.8308 310.7300 -49184.2914 -27026.9653 310.8138 -229.5224 -226.4592 310302.8700 -13.6186 -13.4462 PRESSURE: 49532500 -122.837 -62.3068 -281.285 -62.3068 -35.9941 -215.686 -281.285 -215.686 552.418 GPRESSURE: 49532500 -40.4793 -210.63 -259.902 82.7107 -1.0045 -253.946 -262.866 -338.88 500.526 PRESSAVG: 49532500 -98.008 -32.8089 2.64157 -32.8089 34.9215 -47.3997 2.64157 -47.3997 24.2758 GPRESSAVG: 49532500 -97.0099 -31.3485 2.41695 -31.3962 35.4246 -47.345 3.66966 -47.2603 24.7599 TIMING: 49532500 CPU: 72598.7, 0.00836783/step Wall: 72598.7, 0.00836783/step, 1.08666 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49532500 1841.6923 10425.0656 6795.9606 103.3164 -67833.8938 -451.5738 0.0000 0.0000 22010.7002 -27108.7326 311.0443 -49119.4328 -26935.5505 311.2875 131.1956 153.0141 310377.3794 -12.9369 -12.2751 PRESSURE: 49533000 -362.692 -106.797 394.127 -106.797 89.9913 -91.174 394.127 -91.174 548.015 GPRESSURE: 49533000 -260.269 -32.5432 381.869 -210.198 212.379 -45.9633 544.537 -172.371 368.831 PRESSAVG: 49533000 -74.488 16.2502 -19.546 16.2502 53.4831 -24.0541 -19.546 -24.0541 -4.7384 GPRESSAVG: 49533000 -75.2149 16.7961 -20.5873 16.0595 53.0546 -25.1072 -18.2909 -25.5986 -5.01109 TIMING: 49533000 CPU: 72602.9, 0.00838967/step Wall: 72602.9, 0.00838967/step, 1.08833 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49533000 1811.0592 10439.4063 6764.3390 97.2836 -67649.5127 -698.8987 0.0000 0.0000 21941.0949 -27295.2284 310.0607 -49236.3233 -27128.0419 309.9901 91.7715 106.9805 311017.4897 -8.5811 -9.0572 LDB: ============= START OF LOAD BALANCING ============== 72605.9 LDB: ============== END OF LOAD BALANCING =============== 72605.9 LDB: =============== DONE WITH MIGRATION ================ 72605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72606.3 LDB: Largest compute 143 load 0.039636 is 13.3% of average load 0.297518 LDB: Average compute 0.010237 is 3.4% of average load 0.297518 LDB: TIME 72606.3 LOAD: AVG 0.297518 MAX 0.319113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72606.3 LOAD: AVG 0.297518 MAX 0.319113 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72606.3 LOAD: AVG 0.297518 MAX 0.313757 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72606.3 LDB: =============== DONE WITH MIGRATION ================ 72606.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49533500 124.798 -246.942 -141.174 -246.942 224.24 369.494 -141.174 369.494 -20.3913 GPRESSURE: 49533500 260.16 -194.915 -270.618 -237.663 189.88 354.799 -80.8325 447.139 -81.1324 PRESSAVG: 49533500 -49.0474 2.91513 5.91109 2.91513 22.0378 -65.7077 5.91109 -65.7077 -9.67211 GPRESSAVG: 49533500 -47.0495 0.0204475 5.25019 3.41656 22.1199 -65.5189 6.41104 -63.7504 -9.40893 TIMING: 49533500 CPU: 72607.1, 0.00844345/step Wall: 72607.1, 0.00844345/step, 1.09413 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49533500 1841.3683 10248.1875 6812.7395 68.0852 -67816.5970 -527.9987 0.0000 0.0000 22030.3614 -27343.8538 311.3222 -49374.2152 -27162.6577 310.2283 109.5486 122.9691 309843.4444 -12.2272 -11.4462 PRESSURE: 49534000 -596.561 -136.421 -122.501 -136.421 30.2506 -289.811 -122.501 -289.811 -239.564 GPRESSURE: 49534000 -451.249 -163.694 -87.7305 -204.793 -17.7752 -151.594 -161.062 -123.934 -275.445 PRESSAVG: 49534000 -62.8959 52.4372 -3.49596 52.4372 81.5006 -36.5079 -3.49596 -36.5079 -1.35093 GPRESSAVG: 49534000 -61.6166 54.4665 -3.28083 51.1897 81.0485 -36.393 -2.52551 -38.4492 -2.38996 TIMING: 49534000 CPU: 72611.4, 0.00857696/step Wall: 72611.4, 0.00857696/step, 1.11024 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49534000 1885.7594 10290.9400 6802.7909 78.8848 -67818.1593 -602.4357 0.0000 0.0000 22050.2346 -27311.9854 311.6030 -49362.2199 -27137.0896 310.1554 -268.6245 -248.1565 310714.1727 5.7512 5.6806 PRESSURE: 49534500 -1100.78 273.331 9.02818 273.331 -584.002 -50.0325 9.02818 -50.0325 -492.865 GPRESSURE: 49534500 -1068.34 292.645 46.6565 138.147 -567.972 14.4895 131.91 -41.1569 -520.173 PRESSAVG: 49534500 18.473 27.2715 -27.1213 27.2715 -38.1754 -11.1913 -27.1213 -11.1913 -2.61324 GPRESSAVG: 49534500 17.9014 26.3881 -26.967 25.3682 -38.9945 -12.0202 -25.3778 -10.5901 -3.13801 TIMING: 49534500 CPU: 72615.6, 0.00850824/step Wall: 72615.6, 0.00850824/step, 1.10016 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49534500 1906.6509 10398.2582 6903.9395 77.7490 -67557.5662 -807.6753 0.0000 0.0000 21888.7119 -27189.9321 309.3204 -49078.6440 -27008.7568 310.7965 -725.8808 -718.8293 312020.0957 -7.4385 -8.0770 LDB: ============= START OF LOAD BALANCING ============== 72619.6 LDB: ============== END OF LOAD BALANCING =============== 72619.6 LDB: =============== DONE WITH MIGRATION ================ 72619.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72619.9 LDB: Largest compute 2937 load 0.037696 is 12.7% of average load 0.297647 LDB: Average compute 0.010211 is 3.4% of average load 0.297647 LDB: TIME 72619.9 LOAD: AVG 0.297647 MAX 0.322841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72619.9 LOAD: AVG 0.297647 MAX 0.322841 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72619.9 LOAD: AVG 0.297647 MAX 0.31376 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72619.9 LDB: =============== DONE WITH MIGRATION ================ 72619.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49535000 WRITING COORDINATES TO RESTART FILE AT STEP 49535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49535000 -162.442 233.108 164.525 233.108 -165.4 65.3508 164.525 65.3508 180.575 GPRESSURE: 49535000 -63.9987 58.7858 134.038 93.2927 -165.073 108.797 162.768 186.999 161.228 PRESSAVG: 49535000 -31.8497 27.2011 -34.8069 27.2011 52.9011 9.454 -34.8069 9.454 -16.2314 GPRESSAVG: 49535000 -31.5234 25.841 -36.346 26.9268 53.6592 8.45509 -35.4943 12.2305 -16.6791 TIMING: 49535000 CPU: 72619.9, 0.00853226/step Wall: 72619.9, 0.00853226/step, 1.10208 hours remaining, 3852.597656 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: 49535000 1875.0961 10296.4634 6921.7268 73.7645 -67896.5096 -387.3999 0.0000 0.0000 21852.6388 -27264.2200 308.8107 -49116.8588 -27096.4429 310.4898 -49.0891 -22.6144 310655.5231 1.6067 1.8189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49535000 PRESSURE: 49535500 -75.283 332.504 -107.081 332.504 433.169 -199.948 -107.081 -199.948 -250.108 GPRESSURE: 49535500 -9.64995 357.146 -183.18 218.322 347.743 -172.762 3.18636 -277.642 -190.598 PRESSAVG: 49535500 -66.7186 -58.81 -32.5637 -58.81 43.8798 20.4399 -32.5637 20.4399 -16.989 GPRESSAVG: 49535500 -66.1037 -60.5739 -32.5212 -57.6957 41.0713 20.3863 -33.7473 20.8802 -17.7102 TIMING: 49535500 CPU: 72624.1, 0.00845374/step Wall: 72624.1, 0.00845374/step, 1.09077 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49535500 1812.9347 10379.7360 6830.1543 89.1566 -67879.0343 -567.5655 0.0000 0.0000 21817.9775 -27516.6406 308.3209 -49334.6181 -27351.2699 308.6829 35.9260 49.1651 312352.6892 -13.2759 -14.2475 PRESSURE: 49536000 -354.561 76.2134 -397.021 76.2134 -133.827 -494.776 -397.021 -494.776 497.995 GPRESSURE: 49536000 -235.064 65.352 -82.5225 175.867 32.2884 -470.706 -317.269 -135.902 293.5 PRESSAVG: 49536000 -15.9651 30.3307 -12.9219 30.3307 4.03232 46.4379 -12.9219 46.4379 -48.1569 GPRESSAVG: 49536000 -16.352 30.707 -11.8892 30.9097 4.29331 45.7042 -11.3705 42.5981 -48.5773 TIMING: 49536000 CPU: 72628.3, 0.00843773/step Wall: 72628.3, 0.00843773/step, 1.08753 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49536000 1833.9026 10237.3858 6823.8667 75.5700 -67803.7901 -493.4240 0.0000 0.0000 21985.8397 -27340.6494 310.6930 -49326.4891 -27171.3250 309.0514 3.2023 30.2416 312013.4486 -20.0299 -20.2120 LDB: ============= START OF LOAD BALANCING ============== 72633.1 LDB: ============== END OF LOAD BALANCING =============== 72633.1 LDB: =============== DONE WITH MIGRATION ================ 72633.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72633.4 LDB: Largest compute 952 load 0.040067 is 13.5% of average load 0.296780 LDB: Average compute 0.010173 is 3.4% of average load 0.296780 LDB: TIME 72633.4 LOAD: AVG 0.29678 MAX 0.324459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72633.4 LOAD: AVG 0.29678 MAX 0.324459 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72633.4 LOAD: AVG 0.29678 MAX 0.312288 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72633.5 LDB: =============== DONE WITH MIGRATION ================ 72633.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49536500 -339.853 279.599 -1.17494 279.599 -446.416 403.298 -1.17494 403.298 412.117 GPRESSURE: 49536500 -393.054 184.765 19.1507 244.068 -324.248 598.7 9.76217 56.9186 427.95 PRESSAVG: 49536500 -19.6703 46.8069 -40.3576 46.8069 29.1686 4.4077 -40.3576 4.4077 -10.7462 GPRESSAVG: 49536500 -18.6985 47.351 -39.9043 44.138 28.5792 4.12418 -40.7263 4.08899 -10.4194 TIMING: 49536500 CPU: 72632.6, 0.00844816/step Wall: 72632.6, 0.00844815/step, 1.0877 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49536500 1862.3236 10427.2635 6824.4821 70.4156 -67741.3194 -503.6028 0.0000 0.0000 21857.9607 -27202.4765 308.8859 -49060.4372 -27023.5108 310.1423 -124.7172 -96.4510 312058.0000 -0.4160 -0.1796 PRESSURE: 49537000 -970.52 187.245 -89.5059 187.245 -487.073 142.767 -89.5059 142.767 -601.191 GPRESSURE: 49537000 -988.126 181.927 -48.0416 232.462 -475.424 134.17 100.767 -25.8945 -532.894 PRESSAVG: 49537000 -21.2228 5.28618 -71.9057 5.28618 10.7595 26.7327 -71.9057 26.7327 24.0739 GPRESSAVG: 49537000 -21.8383 3.77689 -69.3632 6.26135 10.9758 29.0428 -70.7966 28.321 25.7816 TIMING: 49537000 CPU: 72636.8, 0.00845195/step Wall: 72636.8, 0.00845195/step, 1.08701 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49537000 1886.0180 10363.8322 6829.6981 80.4299 -67538.2794 -633.5967 0.0000 0.0000 22064.1206 -26947.7773 311.7992 -49011.8980 -26772.0167 310.7702 -686.2616 -665.4814 312004.4562 4.5369 4.9730 PRESSURE: 49537500 -680.686 36.7988 59.8192 36.7988 -15.8658 -526.884 59.8192 -526.884 31.4485 GPRESSURE: 49537500 -734.654 110.309 35.3194 -36.3556 31.8036 -438.293 95.7525 -574.814 141.027 PRESSAVG: 49537500 -47.8596 -5.43139 -17.1293 -5.43139 69.1929 -10.5109 -17.1293 -10.5109 26.8489 GPRESSAVG: 49537500 -47.6276 -3.93197 -18.7968 -6.42715 69.97 -11.6908 -18.5398 -10.092 27.3499 TIMING: 49537500 CPU: 72641, 0.0084281/step Wall: 72641, 0.0084281/step, 1.08278 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49537500 1892.0571 10322.2194 6818.6829 88.7173 -67413.9322 -710.5388 0.0000 0.0000 22110.1314 -26892.6629 312.4494 -49002.7943 -26718.6736 311.6747 -221.7011 -187.2742 312225.4183 16.0607 16.5641 LDB: ============= START OF LOAD BALANCING ============== 72646.6 LDB: ============== END OF LOAD BALANCING =============== 72646.6 LDB: =============== DONE WITH MIGRATION ================ 72646.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72647 LDB: Largest compute 754 load 0.036381 is 12.2% of average load 0.297412 LDB: Average compute 0.010200 is 3.4% of average load 0.297412 LDB: TIME 72647 LOAD: AVG 0.297412 MAX 0.322559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72647 LOAD: AVG 0.297412 MAX 0.322559 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72647 LOAD: AVG 0.297412 MAX 0.313508 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72647 LDB: =============== DONE WITH MIGRATION ================ 72647 Info: useSync: 1 useProxySync: 0 PRESSURE: 49538000 -419.222 265.965 -231.041 265.965 -389.117 -159.667 -231.041 -159.667 111.807 GPRESSURE: 49538000 -307.508 68.236 -223.214 298.596 -342.85 -268.475 -92.2488 -208.086 0.535416 PRESSAVG: 49538000 -21.2114 -3.34413 -10.4527 -3.34413 10.0491 -0.336468 -10.4527 -0.336468 -10.6603 GPRESSAVG: 49538000 -21.7809 -3.63418 -10.4878 -3.21458 12.555 -1.55936 -7.89088 1.44614 -13.0968 TIMING: 49538000 CPU: 72645.3, 0.00851568/step Wall: 72645.3, 0.00851568/step, 1.09285 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49538000 1895.5947 10431.9147 6832.6520 90.5233 -67532.9762 -583.1503 0.0000 0.0000 21940.4149 -26925.0269 310.0511 -48865.4419 -26750.9624 311.5292 -232.1772 -216.6074 312434.0885 -7.2742 -7.4409 PRESSURE: 49538500 357.545 -12.0436 -459.636 -12.0436 665.85 225.445 -459.636 225.445 -26.3829 GPRESSURE: 49538500 571.191 -51.5896 -250.458 -158.991 503.626 128.628 -398.546 308.203 32.9469 PRESSAVG: 49538500 7.5312 15.2845 7.75976 15.2845 58.6499 41.3803 7.75976 41.3803 -13.0573 GPRESSAVG: 49538500 7.75179 15.8997 7.61908 16.2781 57.357 40.5773 7.74255 41.3372 -13.2654 TIMING: 49538500 CPU: 72649.5, 0.008481/step Wall: 72649.5, 0.008481/step, 1.08722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49538500 1863.3502 10337.9734 6846.7042 90.1442 -67964.1196 -400.9935 0.0000 0.0000 21960.8728 -27266.0683 310.3402 -49226.9411 -27098.4827 310.6532 332.3371 369.2547 311845.9478 17.7079 17.2811 PRESSURE: 49539000 230.897 343.945 -218.994 343.945 -475.531 -189.669 -218.994 -189.669 481.539 GPRESSURE: 49539000 15.2189 236.428 -257.048 285.964 -356.698 -248.932 -145.741 -146.383 645.134 PRESSAVG: 49539000 -10.337 -29.5254 -29.9235 -29.5254 71.3776 -12.7905 -29.9235 -12.7905 -30.3591 GPRESSAVG: 49539000 -10.6403 -30.1939 -28.9884 -29.5257 72.2032 -10.9509 -31.3862 -12.5191 -29.378 TIMING: 49539000 CPU: 72653.8, 0.00851077/step Wall: 72653.8, 0.00851078/step, 1.08985 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49539000 1890.0605 10263.9078 6915.9625 90.1443 -67884.7522 -599.0324 0.0000 0.0000 21926.4788 -27397.2307 309.8541 -49323.7095 -27225.0567 309.5020 78.9683 101.2182 311163.4222 10.2272 10.7283 PRESSURE: 49539500 177.9 273.114 63.5244 273.114 664.266 -438.448 63.5244 -438.448 284.38 GPRESSURE: 49539500 118.413 17.6895 -64.9627 301.42 671.213 -556.767 298.773 -322.026 408.142 PRESSAVG: 49539500 7.50805 20.2477 0.465675 20.2477 15.9885 19.33 0.465675 19.33 0.114181 GPRESSAVG: 49539500 7.31011 21.811 -0.262573 23.1718 16.2256 18.9302 1.65015 17.2156 0.482218 TIMING: 49539500 CPU: 72658, 0.00852037/step Wall: 72658, 0.00852037/step, 1.0899 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49539500 1862.2651 10326.9027 6840.8410 84.3224 -68063.2462 -439.0619 0.0000 0.0000 21702.0745 -27685.9025 306.6830 -49387.9771 -27518.1552 309.5217 375.5152 399.2559 311302.0696 7.8702 8.0060 LDB: ============= START OF LOAD BALANCING ============== 72660.3 LDB: ============== END OF LOAD BALANCING =============== 72660.3 LDB: =============== DONE WITH MIGRATION ================ 72660.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72660.6 LDB: Largest compute 2959 load 0.039937 is 13.4% of average load 0.297426 LDB: Average compute 0.010145 is 3.4% of average load 0.297426 LDB: TIME 72660.6 LOAD: AVG 0.297426 MAX 0.331717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72660.6 LOAD: AVG 0.297426 MAX 0.331717 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72660.6 LOAD: AVG 0.297426 MAX 0.31338 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72660.6 LDB: =============== DONE WITH MIGRATION ================ 72660.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49540000 WRITING COORDINATES TO RESTART FILE AT STEP 49540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49540000 326.25 -87.7564 -115.831 -87.7564 -277.99 109.57 -115.831 109.57 -345.143 GPRESSURE: 49540000 431.692 -44.9469 45.8067 -29.2539 -371.343 196.399 -165.397 -77.4924 -301.81 PRESSAVG: 49540000 6.59575 15.5846 -37.2076 15.5846 18.794 50.4642 -37.2076 50.4642 -45.1227 GPRESSAVG: 49540000 8.27821 14.0975 -36.0266 13.6736 17.2133 51.6089 -37.1707 50.1411 -45.5949 TIMING: 49540000 CPU: 72662.3, 0.00849318/step Wall: 72662.3, 0.00849318/step, 1.08524 hours remaining, 3852.597656 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: 49540000 1857.0130 10400.0917 6880.4274 86.7422 -67911.6004 -513.3872 0.0000 0.0000 22044.9248 -27155.7886 311.5280 -49200.7134 -26987.8559 309.7874 -98.9611 -80.4870 311641.1699 -6.5777 -6.7011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49540000 PRESSURE: 49540500 -6.81826 267.276 205.925 267.276 691.605 57.0945 205.925 57.0945 477.825 GPRESSURE: 49540500 65.5627 39.6049 51.116 248.651 727.482 65.6588 153.143 14.3975 396.885 PRESSAVG: 49540500 -73.0491 -76.4803 55.6671 -76.4803 76.3795 73.404 55.6671 73.404 -0.429354 GPRESSAVG: 49540500 -72.2726 -75.0315 56.1766 -74.8208 76.7193 71.4271 53.4214 72.639 0.23778 TIMING: 49540500 CPU: 72666.5, 0.00841266/step Wall: 72666.5, 0.00841266/step, 1.07378 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49540500 1857.1467 10362.9637 6808.2382 75.3879 -67944.1880 -434.9587 0.0000 0.0000 22117.9322 -27157.4781 312.5597 -49275.4102 -26982.3119 309.8217 387.5374 396.6431 310771.0819 0.9670 1.5615 PRESSURE: 49541000 76.3894 120.853 61.2966 120.853 281.18 138.757 61.2966 138.757 335.247 GPRESSURE: 49541000 16.6809 49.715 76.6669 112.29 279.824 125.441 128.697 183.342 383.138 PRESSAVG: 49541000 -49.6291 -20.3338 -60.1527 -20.3338 72.1344 66.1139 -60.1527 66.1139 -4.12124 GPRESSAVG: 49541000 -49.9204 -19.6972 -61.2612 -22.3261 72.3283 67.547 -59.3417 67.8621 -2.90211 TIMING: 49541000 CPU: 72670.7, 0.00845448/step Wall: 72670.7, 0.00845448/step, 1.07795 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49541000 1847.0705 10444.8315 6839.2492 96.2250 -67749.7533 -524.1952 0.0000 0.0000 21924.8685 -27121.7037 309.8314 -49046.5722 -26955.0322 310.8522 230.9385 226.5477 311419.9563 6.1280 6.5019 LDB: ============= START OF LOAD BALANCING ============== 72673.8 LDB: ============== END OF LOAD BALANCING =============== 72673.8 LDB: =============== DONE WITH MIGRATION ================ 72673.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72674.1 LDB: Largest compute 131 load 0.039459 is 13.3% of average load 0.297038 LDB: Average compute 0.010221 is 3.4% of average load 0.297038 LDB: TIME 72674.1 LOAD: AVG 0.297038 MAX 0.321484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72674.1 LOAD: AVG 0.297038 MAX 0.321484 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72674.1 LOAD: AVG 0.297038 MAX 0.313229 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72674.1 LDB: =============== DONE WITH MIGRATION ================ 72674.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49541500 -39.9973 -252.615 306.438 -252.615 137.7 -297.779 306.438 -297.779 173.138 GPRESSURE: 49541500 -71.072 -129.073 201.078 -287.379 212.537 -226.296 549.293 -431.888 157.968 PRESSAVG: 49541500 -55.4896 7.77445 -39.7367 7.77445 41.0065 9.65771 -39.7367 9.65771 -53.2075 GPRESSAVG: 49541500 -56.9769 8.97508 -39.5073 8.80003 40.5079 10.3996 -37.8154 8.50609 -53.4213 TIMING: 49541500 CPU: 72674.9, 0.00841788/step Wall: 72674.9, 0.00841788/step, 1.07211 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49541500 1856.1805 10487.4141 6864.8930 92.0896 -68113.5188 -589.9988 0.0000 0.0000 22107.7857 -27295.1548 312.4163 -49402.9405 -27120.8798 310.4262 90.2802 99.8108 309553.9697 -22.5635 -23.2968 PRESSURE: 49542000 -258.969 50.9667 122.772 50.9667 -133.82 -59.8889 122.772 -59.8889 313.447 GPRESSURE: 49542000 -281.157 -57.8428 109.537 -153.286 -93.9803 -61.1107 335.818 -162.88 325.134 PRESSAVG: 49542000 -10.1299 -100.966 -4.38655 -100.966 84.9534 -9.88711 -4.38655 -9.88711 3.5145 GPRESSAVG: 49542000 -10.8831 -99.449 -3.93697 -101.792 82.587 -10.5146 -5.4886 -9.04123 4.8671 TIMING: 49542000 CPU: 72679.1, 0.00842778/step Wall: 72679.1, 0.00842778/step, 1.0722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49542000 1859.3789 10353.1370 6867.3258 90.6315 -68134.1543 -392.3216 0.0000 0.0000 21701.8624 -27654.1404 306.6800 -49356.0028 -27477.8406 308.7571 -26.4474 -16.6679 311803.9176 26.1127 25.5237 PRESSURE: 49542500 216.896 -75.285 13.8522 -75.285 -211.044 114.889 13.8522 114.889 -360.713 GPRESSURE: 49542500 129.9 -70.5131 89.7591 -115.682 -176.553 171.52 59.8537 118.043 -285.596 PRESSAVG: 49542500 -20.8821 -26.9995 26.8899 -26.9995 6.00505 23.7847 26.8899 23.7847 -44.621 GPRESSAVG: 49542500 -22.1978 -28.6507 27.0302 -26.5031 7.21396 23.9301 28.0385 24.081 -44.4636 TIMING: 49542500 CPU: 72683.3, 0.00840573/step Wall: 72683.3, 0.00840573/step, 1.06823 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49542500 1907.8953 10269.0337 6807.3138 77.9029 -67907.4603 -443.4636 0.0000 0.0000 21678.8676 -27609.9106 306.3550 -49288.7783 -27441.8425 307.8441 -118.2869 -110.7498 311344.2350 -19.8327 -19.8158 LDB: ============= START OF LOAD BALANCING ============== 72687.2 LDB: ============== END OF LOAD BALANCING =============== 72687.2 LDB: =============== DONE WITH MIGRATION ================ 72687.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72687.6 LDB: Largest compute 754 load 0.039049 is 13.2% of average load 0.296307 LDB: Average compute 0.010162 is 3.4% of average load 0.296307 LDB: TIME 72687.6 LOAD: AVG 0.296307 MAX 0.321476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72687.6 LOAD: AVG 0.296307 MAX 0.321476 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72687.6 LOAD: AVG 0.296307 MAX 0.312508 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72687.6 LDB: =============== DONE WITH MIGRATION ================ 72687.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49543000 188.474 -94.9033 315.984 -94.9033 331.212 -20.0993 315.984 -20.0993 159.281 GPRESSURE: 49543000 319.803 -188.542 136.575 -216.997 163.415 76.2259 300.465 35.6305 249.955 PRESSAVG: 49543000 29.5439 -51.6526 41.2026 -51.6526 -21.2228 41.7213 41.2026 41.7213 -9.4762 GPRESSAVG: 49543000 30.1188 -52.3488 42.0239 -51.9441 -20.7117 41.9306 40.4383 41.1328 -7.88584 TIMING: 49543000 CPU: 72687.5, 0.0084054/step Wall: 72687.5, 0.0084054/step, 1.06702 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49543000 1843.6443 10340.8999 6793.3733 78.8558 -67972.2309 -560.0780 0.0000 0.0000 21871.3406 -27604.1950 309.0750 -49475.5356 -27422.2368 308.5913 226.3222 244.3911 311308.9482 -0.3850 0.5071 PRESSURE: 49543500 -826.8 -157.542 43.1467 -157.542 86.5235 73.5821 43.1467 73.5821 469.955 GPRESSURE: 49543500 -647.699 -198.97 1.326 -254.48 -66.0232 97.6257 73.167 19.3126 488.291 PRESSAVG: 49543500 -4.62867 -53.0201 -12.9284 -53.0201 -33.3616 -24.1579 -12.9284 -24.1579 -12.5222 GPRESSAVG: 49543500 -3.38555 -50.401 -13.2518 -53.1084 -35.6913 -25.0944 -11.8812 -23.2441 -12.2382 TIMING: 49543500 CPU: 72691.7, 0.00842228/step Wall: 72691.7, 0.00842228/step, 1.06799 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49543500 1866.4656 10427.0666 6842.8081 75.4981 -67703.4487 -661.2476 0.0000 0.0000 21783.7255 -27369.1324 307.8368 -49152.8578 -27193.6740 308.6902 -90.1073 -75.1438 312276.0787 -16.8375 -17.1050 PRESSURE: 49544000 -482.315 -142.266 -154.31 -142.266 -323.642 56.2739 -154.31 56.2739 -62.124 GPRESSURE: 49544000 -484.228 -236.793 68.3252 -105.044 -325.541 11.6561 -410.05 80.9927 2.80664 PRESSAVG: 49544000 3.50543 -73.5388 -40.8647 -73.5388 47.629 16.9917 -40.8647 16.9917 27.4354 GPRESSAVG: 49544000 3.05528 -72.4518 -42.0322 -72.985 47.785 15.9797 -39.2906 19.1352 24.8064 TIMING: 49544000 CPU: 72696, 0.00842426/step Wall: 72696, 0.00842426/step, 1.06707 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49544000 1860.7411 10362.7845 6829.5339 84.3182 -67661.7944 -590.8789 0.0000 0.0000 21950.8552 -27164.4403 310.1986 -49115.2955 -26993.5214 309.7023 -289.3606 -268.9876 313470.6981 26.1900 25.2156 LDB: ============= START OF LOAD BALANCING ============== 72700.7 LDB: ============== END OF LOAD BALANCING =============== 72700.7 LDB: =============== DONE WITH MIGRATION ================ 72700.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72701 LDB: Largest compute 2959 load 0.039334 is 13.2% of average load 0.297393 LDB: Average compute 0.010200 is 3.4% of average load 0.297393 LDB: TIME 72701 LOAD: AVG 0.297393 MAX 0.323708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72701 LOAD: AVG 0.297393 MAX 0.323708 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72701 LOAD: AVG 0.297393 MAX 0.313618 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72701 LDB: =============== DONE WITH MIGRATION ================ 72701 Info: useSync: 1 useProxySync: 0 PRESSURE: 49544500 104.52 -187.911 -289.88 -187.911 -281.619 398.953 -289.88 398.953 -264.653 GPRESSURE: 49544500 234.956 -72.8158 -362.413 -353.944 -394.264 446.536 -258.126 171.884 -265.255 PRESSAVG: 49544500 -9.26647 -42.3452 -15.6749 -42.3452 -25.4328 41.2594 -15.6749 41.2594 -9.09842 GPRESSAVG: 49544500 -9.19332 -41.3192 -17.477 -41.3899 -24.2859 42.4193 -13.6701 40.2616 -9.45993 TIMING: 49544500 CPU: 72700.2, 0.00840185/step Wall: 72700.2, 0.00840185/step, 1.06307 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49544500 1909.6478 10447.3245 6795.5947 90.8358 -67537.3302 -749.3673 0.0000 0.0000 22071.5588 -26971.7359 311.9043 -49043.2947 -26790.5236 311.1529 -147.2509 -141.5209 311556.2827 -14.5992 -14.3130 WRITING COORDINATES TO DCD FILE AT STEP 49545000 WRITING COORDINATES TO RESTART FILE AT STEP 49545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49545000 -407.404 92.779 147.202 92.779 -139.654 96.3337 147.202 96.3337 -81.0182 GPRESSURE: 49545000 -281.677 122.405 -9.76506 123.83 -254.914 149.763 -81.2943 115.864 -78.8093 PRESSAVG: 49545000 -44.011 -22.1021 -46.4783 -22.1021 23.6614 62.3698 -46.4783 62.3698 34.3456 GPRESSAVG: 49545000 -43.0847 -21.8723 -46.6682 -22.3262 23.2975 61.4555 -49.4738 62.7219 33.9254 TIMING: 49545000 CPU: 72704.4, 0.00848322/step Wall: 72704.4, 0.00848323/step, 1.07219 hours remaining, 3852.597656 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: 49545000 1820.2701 10350.9472 6860.2249 85.0640 -67765.6666 -547.7525 0.0000 0.0000 21997.1606 -27199.7523 310.8530 -49196.9129 -27022.3921 310.4216 -209.3588 -205.1334 311705.3988 4.6653 4.7127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49545000 PRESSURE: 49545500 -74.7862 -245.918 -147.72 -245.918 -112.786 -88.2608 -147.72 -88.2608 269.978 GPRESSURE: 49545500 45.827 -138.704 -230.15 -99.4593 -2.2031 -273.709 -59.5218 136.619 191.685 PRESSAVG: 49545500 -25.5788 -6.10059 -19.7296 -6.10059 25.0113 -32.8206 -19.7296 -32.8206 7.46627 GPRESSAVG: 49545500 -26.4735 -5.71065 -21.1294 -6.10543 24.8168 -33.4625 -19.5053 -30.8221 7.56749 TIMING: 49545500 CPU: 72708.6, 0.00850668/step Wall: 72708.6, 0.00850668/step, 1.07397 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49545500 1889.8532 10338.1942 6853.1752 91.9012 -67616.2761 -630.6919 0.0000 0.0000 21881.6843 -27192.1598 309.2211 -49073.8441 -27020.3581 309.0927 27.4685 78.4362 310896.9512 2.2996 1.9703 LDB: ============= START OF LOAD BALANCING ============== 72714.3 LDB: ============== END OF LOAD BALANCING =============== 72714.3 LDB: =============== DONE WITH MIGRATION ================ 72714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72714.6 LDB: Largest compute 2937 load 0.039334 is 13.2% of average load 0.297506 LDB: Average compute 0.010243 is 3.4% of average load 0.297506 LDB: TIME 72714.6 LOAD: AVG 0.297506 MAX 0.332403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72714.6 LOAD: AVG 0.297506 MAX 0.332403 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72714.6 LOAD: AVG 0.297506 MAX 0.312776 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72714.6 LDB: =============== DONE WITH MIGRATION ================ 72714.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49546000 -275.808 -64.8654 -159.864 -64.8654 -433.334 209.934 -159.864 209.934 270.931 GPRESSURE: 49546000 -198.202 81.1809 -79.5787 -118.146 -394.307 233.946 -173.993 242.594 169.393 PRESSAVG: 49546000 33.6943 -10.7573 -90.1169 -10.7573 31.3828 35.4705 -90.1169 35.4705 -4.93562 GPRESSAVG: 49546000 34.2545 -10.5429 -90.1079 -9.57091 30.3569 36.6052 -91.9261 34.4514 -6.7729 TIMING: 49546000 CPU: 72712.9, 0.00845966/step Wall: 72712.9, 0.00845966/step, 1.06686 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49546000 1866.6584 10421.8087 6820.0482 77.2438 -67816.0255 -673.0114 0.0000 0.0000 22126.7939 -27176.4839 312.6849 -49303.2778 -27015.2790 310.3299 -146.0705 -141.0384 310401.8440 20.0472 19.2795 PRESSURE: 49546500 -792.888 376.484 -321.765 376.484 -499.083 -198.021 -321.765 -198.021 -297.089 GPRESSURE: 49546500 -551.57 369.547 -327.499 482.054 -650.435 9.98464 -87.4231 -230.523 -332.451 PRESSAVG: 49546500 -21.6055 66.5495 10.4192 66.5495 -10.9053 -7.45647 10.4192 -7.45647 16.9564 GPRESSAVG: 49546500 -21.4724 66.6933 12.3015 68.1831 -10.5945 -5.58132 10.0073 -5.77053 17.1067 TIMING: 49546500 CPU: 72717.1, 0.00836615/step Wall: 72717.1, 0.00836615/step, 1.0539 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49546500 1872.4356 10355.7836 6882.5770 80.8172 -67795.5454 -612.9594 0.0000 0.0000 21962.6591 -27254.2324 310.3654 -49216.8915 -27080.5818 310.4286 -529.6865 -511.4855 312320.2861 -5.1848 -4.9867 PRESSURE: 49547000 -639.105 -121.993 -202.775 -121.993 -0.581857 138.387 -202.775 138.387 485.339 GPRESSURE: 49547000 -512.92 -320.337 -213.582 -86.2784 208.149 150.294 -366.88 51.5713 226.741 PRESSAVG: 49547000 31.2167 -12.4467 -25.3687 -12.4467 7.66952 35.1061 -25.3687 35.1061 -31.332 GPRESSAVG: 49547000 31.3984 -13.115 -24.1654 -12.6291 7.9452 35.4586 -24.5024 35.2006 -31.6417 TIMING: 49547000 CPU: 72721.2, 0.00836766/step Wall: 72721.2, 0.00836766/step, 1.05293 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49547000 1852.8118 10226.3537 6860.0460 77.4605 -67764.8853 -648.0449 0.0000 0.0000 21901.2330 -27495.0252 309.4974 -49396.2582 -27309.3690 309.4588 -51.4491 -26.0101 312885.3001 2.5181 2.5673 PRESSURE: 49547500 -61.4993 -158.316 -399.198 -158.316 -9.86619 -232.38 -399.198 -232.38 -508.706 GPRESSURE: 49547500 -39.9451 -219.442 -396.932 -49.537 -117.485 -287.228 -264.393 -115.037 -386.14 PRESSAVG: 49547500 -20.4725 27.0754 -34.6141 27.0754 14.6396 -39.7079 -34.6141 -39.7079 17.8028 GPRESSAVG: 49547500 -21.2563 26.7593 -33.41 25.1894 13.5175 -37.5868 -32.8262 -40.0584 17.7886 TIMING: 49547500 CPU: 72725.5, 0.00841894/step Wall: 72725.5, 0.00841894/step, 1.05821 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49547500 1834.6358 10454.2625 6842.3512 79.6877 -67999.5133 -547.4288 0.0000 0.0000 21937.3711 -27398.6339 310.0081 -49336.0050 -27227.7030 308.8692 -193.3573 -181.1899 311578.4868 3.9899 3.3499 LDB: ============= START OF LOAD BALANCING ============== 72727.7 LDB: ============== END OF LOAD BALANCING =============== 72727.7 LDB: =============== DONE WITH MIGRATION ================ 72727.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72728 LDB: Largest compute 952 load 0.038716 is 13.0% of average load 0.296949 LDB: Average compute 0.010205 is 3.4% of average load 0.296949 LDB: TIME 72728 LOAD: AVG 0.296949 MAX 0.321935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72728 LOAD: AVG 0.296949 MAX 0.321935 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72728 LOAD: AVG 0.296949 MAX 0.312403 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72728 LDB: =============== DONE WITH MIGRATION ================ 72728 Info: useSync: 1 useProxySync: 0 PRESSURE: 49548000 -139 -153.094 197.76 -153.094 281.669 113.922 197.76 113.922 475.965 GPRESSURE: 49548000 164.112 -174.992 190.766 -73.5524 240.168 192.36 256.129 189.727 361.148 PRESSAVG: 49548000 6.01103 -7.00371 -7.43031 -7.00371 -25.9874 66.4872 -7.43031 66.4872 -2.04565 GPRESSAVG: 49548000 6.88173 -6.40194 -8.0882 -7.65295 -25.8905 65.0074 -9.66261 66.5482 -2.58016 TIMING: 49548000 CPU: 72729.7, 0.00841608/step Wall: 72729.7, 0.00841608/step, 1.05669 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49548000 1848.5611 10358.8683 6861.7005 75.3374 -67917.0976 -542.5380 0.0000 0.0000 21984.0803 -27331.0879 310.6681 -49315.1682 -27163.9776 309.4814 206.2113 255.1430 310731.0493 -7.3407 -7.1963 PRESSURE: 49548500 -335.084 -38.4609 -273.831 -38.4609 -588.451 63.5013 -273.831 63.5013 -191.476 GPRESSURE: 49548500 -310.702 -5.78647 -406.106 6.93155 -453.431 89.0964 -175.328 -7.28568 -212.884 PRESSAVG: 49548500 -6.90241 2.08568 -34.0131 2.08568 -9.75014 44.3381 -34.0131 44.3381 21.3623 GPRESSAVG: 49548500 -5.93283 1.80146 -33.3225 2.08714 -10.3359 44.5782 -32.1855 43.8975 19.76 TIMING: 49548500 CPU: 72733.8, 0.00835698/step Wall: 72733.8, 0.00835698/step, 1.0481 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49548500 1866.1397 10239.4328 6823.7756 89.0863 -67624.8022 -754.1123 0.0000 0.0000 21847.4234 -27513.0568 308.7370 -49360.4802 -27336.2600 309.4916 -371.6702 -325.6724 311257.7455 1.5699 1.1637 PRESSURE: 49549000 -198.264 333.997 47.2483 333.997 -25.1839 -153.225 47.2483 -153.225 -264.82 GPRESSURE: 49549000 -111.048 418.319 115.168 250.933 5.60987 -164.345 -26.0446 23.201 -295.785 PRESSAVG: 49549000 23.7864 -19.5101 -58.6935 -19.5101 -4.55117 13.1207 -58.6935 13.1207 -12.3627 GPRESSAVG: 49549000 24.5118 -20.0918 -59.1883 -18.9148 -5.59539 12.2523 -57.5983 13.9302 -14.2442 TIMING: 49549000 CPU: 72738, 0.00837294/step Wall: 72738, 0.00837294/step, 1.04894 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49549000 1872.8857 10288.9236 6828.9124 89.4333 -67790.3087 -546.4044 0.0000 0.0000 21948.0048 -27308.5534 310.1583 -49256.5581 -27142.0899 309.0515 -162.7558 -133.7409 311411.2506 2.2908 1.5574 LDB: ============= START OF LOAD BALANCING ============== 72741.1 LDB: ============== END OF LOAD BALANCING =============== 72741.1 LDB: =============== DONE WITH MIGRATION ================ 72741.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72741.4 LDB: Largest compute 754 load 0.039173 is 13.2% of average load 0.296594 LDB: Average compute 0.010177 is 3.4% of average load 0.296594 LDB: TIME 72741.4 LOAD: AVG 0.296594 MAX 0.321279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72741.4 LOAD: AVG 0.296594 MAX 0.321279 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72741.4 LOAD: AVG 0.296594 MAX 0.312804 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72741.5 LDB: =============== DONE WITH MIGRATION ================ 72741.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49549500 -325.04 125.732 -28.3625 125.732 -488.087 -9.82375 -28.3625 -9.82375 -388.47 GPRESSURE: 49549500 -271.372 195.91 13.5426 253.968 -548.073 -154.047 53.9204 114.702 -346.215 PRESSAVG: 49549500 25.1773 -11.8764 33.4978 -11.8764 -1.47668 11.9171 33.4978 11.9171 12.8956 GPRESSAVG: 49549500 23.8033 -12.2427 33.2231 -10.6558 -0.986051 11.8327 35.615 11.6141 13.5269 TIMING: 49549500 CPU: 72742.2, 0.00843068/step Wall: 72742.2, 0.00843068/step, 1.05501 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49549500 1866.6558 10325.8970 6864.5588 74.6783 -67821.6669 -734.1387 0.0000 0.0000 21940.5164 -27483.4993 310.0525 -49424.0156 -27302.2265 309.0752 -400.5323 -388.5535 311651.1273 12.1987 12.1147 WRITING COORDINATES TO DCD FILE AT STEP 49550000 WRITING COORDINATES TO RESTART FILE AT STEP 49550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49550000 245.522 -191.327 -233.359 -191.327 180.3 528.022 -233.359 528.022 386.856 GPRESSURE: 49550000 285.1 -95.0377 -193.007 -240.007 229.344 496.556 -110.121 514.387 279.579 PRESSAVG: 49550000 -5.35903 30.6572 -3.6832 30.6572 -13.275 13.2347 -3.6832 13.2347 11.5142 GPRESSAVG: 49550000 -5.89087 31.1484 -2.48539 29.6059 -12.8744 14.9288 -4.36954 12.3682 11.0953 TIMING: 49550000 CPU: 72746.4, 0.00839534/step Wall: 72746.4, 0.00839534/step, 1.04942 hours remaining, 3852.597656 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: 49550000 1803.5238 10362.1103 6854.5675 77.1144 -68016.6189 -632.2841 0.0000 0.0000 21935.3870 -27616.2000 309.9800 -49551.5870 -27437.0005 308.8645 270.8928 264.6741 312053.7055 -2.3733 -2.5567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49550000 PRESSURE: 49550500 -300.847 371.427 -6.7478 371.427 -114.743 417.803 -6.7478 417.803 -97.6744 GPRESSURE: 49550500 -166.43 373.376 -21.648 228.711 -88.9308 400.038 -60.3066 366.702 -257.55 PRESSAVG: 49550500 19.5572 5.70832 -11.3922 5.70832 20.875 55.5541 -11.3922 55.5541 -15.1257 GPRESSAVG: 49550500 20.4047 7.28539 -10.0321 7.97924 20.2365 56.2512 -12.0599 54.0999 -16.2248 TIMING: 49550500 CPU: 72750.7, 0.00842819/step Wall: 72750.7, 0.00842819/step, 1.05235 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49550500 1874.8659 10257.9081 6832.7103 90.5279 -67996.8469 -442.4919 0.0000 0.0000 21892.9186 -27490.4080 309.3799 -49383.3266 -27324.4286 308.6730 -171.0882 -170.9702 312457.8639 8.4355 8.1388 LDB: ============= START OF LOAD BALANCING ============== 72754.6 LDB: ============== END OF LOAD BALANCING =============== 72754.6 LDB: =============== DONE WITH MIGRATION ================ 72754.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72754.9 LDB: Largest compute 754 load 0.042123 is 14.2% of average load 0.296546 LDB: Average compute 0.010194 is 3.4% of average load 0.296546 LDB: TIME 72754.9 LOAD: AVG 0.296546 MAX 0.326105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72754.9 LOAD: AVG 0.296546 MAX 0.326105 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72754.9 LOAD: AVG 0.296546 MAX 0.31232 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72754.9 LDB: =============== DONE WITH MIGRATION ================ 72754.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49551000 633.248 -289.026 117.704 -289.026 498.949 -171.102 117.704 -171.102 -198.118 GPRESSURE: 49551000 585.577 -240.291 103.201 -282.485 639.295 -120.71 275.208 -211.698 -261.135 PRESSAVG: 49551000 21.9682 -11.6901 -55.3106 -11.6901 -83.6017 13.311 -55.3106 13.311 2.32503 GPRESSAVG: 49551000 20.4381 -11.7668 -54.5555 -13.6095 -83.5298 15.0446 -54.9203 13.0955 3.04709 TIMING: 49551000 CPU: 72754.8, 0.0083836/step Wall: 72754.8, 0.0083836/step, 1.04562 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49551000 1891.7611 10409.7844 6858.1168 90.7750 -68026.6847 -381.8590 0.0000 0.0000 21996.4195 -27161.6869 310.8425 -49158.1064 -26992.4979 309.5519 311.3597 321.2459 311700.1668 -19.7695 -20.0149 PRESSURE: 49551500 418.216 159.297 51.6867 159.297 426.455 72.0052 51.6867 72.0052 323.103 GPRESSURE: 49551500 401.002 260.358 108.096 22.6219 524.742 -28.3045 245.219 -45.2918 282.269 PRESSAVG: 49551500 -29.4236 54.2673 24.0572 54.2673 45.4513 4.77507 24.0572 4.77507 -13.7082 GPRESSAVG: 49551500 -29.9291 53.8879 21.99 54.0234 45.2113 3.88794 25.7459 5.17078 -14.1996 TIMING: 49551500 CPU: 72759, 0.00839806/step Wall: 72759, 0.00839806/step, 1.04626 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49551500 1819.4780 10577.8874 6812.4878 85.3674 -67843.5722 -426.3933 0.0000 0.0000 21995.6909 -26979.0539 310.8322 -48974.7449 -26809.3920 310.7461 389.2579 402.6712 312073.8482 0.7731 0.3609 PRESSURE: 49552000 686.099 277.901 207.198 277.901 -124.71 -51.0579 207.198 -51.0579 355.04 GPRESSURE: 49552000 568.286 -23.8791 194.818 54.4714 37.8223 -26.7849 200.939 -50.0656 366.803 PRESSAVG: 49552000 0.457851 1.08264 -23.5516 1.08264 26.1936 -29.4908 -23.5516 -29.4908 43.9062 GPRESSAVG: 49552000 -2.27223 -0.859402 -24.0182 -0.651439 26.7311 -28.1919 -21.8732 -30.6809 43.957 TIMING: 49552000 CPU: 72763.3, 0.00844306/step Wall: 72763.3, 0.00844306/step, 1.05069 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49552000 1906.8019 10351.9566 6880.1558 83.5569 -67836.4177 -525.0826 0.0000 0.0000 22037.2464 -27101.7826 311.4195 -49139.0291 -26929.4097 311.4596 305.4761 324.3039 312223.7023 23.5192 22.8053 LDB: ============= START OF LOAD BALANCING ============== 72768 LDB: ============== END OF LOAD BALANCING =============== 72768 LDB: =============== DONE WITH MIGRATION ================ 72768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72768.4 LDB: Largest compute 754 load 0.042954 is 14.5% of average load 0.296780 LDB: Average compute 0.010184 is 3.4% of average load 0.296780 LDB: TIME 72768.4 LOAD: AVG 0.29678 MAX 0.324489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72768.4 LOAD: AVG 0.29678 MAX 0.324489 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72768.4 LOAD: AVG 0.29678 MAX 0.312983 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72768.4 LDB: =============== DONE WITH MIGRATION ================ 72768.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49552500 -43.7682 115.828 -69.2699 115.828 92.4576 53.6689 -69.2699 53.6689 -167.719 GPRESSURE: 49552500 27.4558 -13.0789 -128.806 198.365 110.897 108.375 91.7234 -223.921 -269.771 PRESSAVG: 49552500 28.6506 -27.9626 47.5742 -27.9626 22.6932 37.353 47.5742 37.353 17.3475 GPRESSAVG: 49552500 28.7928 -29.8831 46.161 -25.0979 21.8093 36.0591 47.8188 38.5177 17.5905 TIMING: 49552500 CPU: 72767.5, 0.00843381/step Wall: 72767.5, 0.00843381/step, 1.04837 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49552500 1850.3413 10375.1264 6816.7907 87.3288 -68138.3854 -461.1245 0.0000 0.0000 21970.5809 -27499.3418 310.4774 -49469.9227 -27312.4485 310.0125 -39.6767 -43.8060 311049.6711 22.8971 22.7309 PRESSURE: 49553000 -361.447 96.2375 -4.89692 96.2375 -96.7725 205.865 -4.89692 205.865 125.201 GPRESSURE: 49553000 -173.637 111.673 57.3565 96.9795 -130.068 275.572 244.12 241.644 10.5135 PRESSAVG: 49553000 -64.4523 -91.0342 32.1919 -91.0342 14.4723 59.8883 32.1919 59.8883 -0.865994 GPRESSAVG: 49553000 -65.9527 -89.4573 33.6825 -90.4631 14.2951 60.8662 31.6988 59.0784 0.0154356 TIMING: 49553000 CPU: 72771.7, 0.00841919/step Wall: 72771.7, 0.00841919/step, 1.04538 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49553000 1843.8975 10419.7832 6790.0528 83.3195 -67774.6638 -645.5054 0.0000 0.0000 22079.2629 -27203.8532 312.0132 -49283.1161 -27034.1936 309.2575 -111.0061 -97.7305 311715.1373 -16.9487 -17.2141 PRESSURE: 49553500 656.278 94.2449 567.026 94.2449 311.766 -250.152 567.026 -250.152 236.534 GPRESSURE: 49553500 760.985 -43.6771 418.049 335.774 365.777 -210.439 718.62 -224.387 93.6242 PRESSAVG: 49553500 -75.6198 -30.5915 45.5981 -30.5915 49.8272 -37.7273 45.5981 -37.7273 -36.6658 GPRESSAVG: 49553500 -73.9374 -30.6427 43.6478 -32.8078 50.6732 -38.3641 45.971 -37.2296 -36.0823 TIMING: 49553500 CPU: 72775.9, 0.00841404/step Wall: 72775.9, 0.00841404/step, 1.04357 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49553500 1929.6875 10394.4385 6839.0665 85.9556 -68175.3559 -194.3024 0.0000 0.0000 22003.9348 -27116.5755 310.9487 -49120.5103 -26942.8437 311.0282 401.5259 406.7952 311136.9301 -20.8195 -19.7822 LDB: ============= START OF LOAD BALANCING ============== 72781.5 LDB: ============== END OF LOAD BALANCING =============== 72781.5 LDB: =============== DONE WITH MIGRATION ================ 72781.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72781.8 LDB: Largest compute 754 load 0.042054 is 14.1% of average load 0.297527 LDB: Average compute 0.010194 is 3.4% of average load 0.297527 LDB: TIME 72781.8 LOAD: AVG 0.297527 MAX 0.328042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72781.8 LOAD: AVG 0.297527 MAX 0.328042 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72781.8 LOAD: AVG 0.297527 MAX 0.313516 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72781.8 LDB: =============== DONE WITH MIGRATION ================ 72781.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49554000 -93.1574 -104.661 -96.84 -104.661 130.814 45.1026 -96.84 45.1026 -512.257 GPRESSURE: 49554000 -195.691 -144.001 -173.871 -78.9526 90.1207 -164.527 -179.737 80.5039 -333.244 PRESSAVG: 49554000 -51.9704 -42.3739 4.28987 -42.3739 92.7001 -106.699 4.28987 -106.699 22.8189 GPRESSAVG: 49554000 -53.4164 -42.1434 3.72166 -43.6374 94.4787 -105.892 4.51816 -108.026 22.7367 TIMING: 49554000 CPU: 72780.1, 0.00843818/step Wall: 72780.1, 0.00843818/step, 1.0454 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49554000 1896.1269 10372.4950 6814.2647 84.7359 -67756.2640 -575.0152 0.0000 0.0000 21761.0407 -27402.6160 307.5163 -49163.6567 -27229.2059 310.5915 -158.1999 -146.2713 312211.5824 21.1829 21.2664 PRESSURE: 49554500 -49.5532 358.707 -129.255 358.707 -21.2451 -119.878 -129.255 -119.878 334.928 GPRESSURE: 49554500 -47.5876 252.754 -137.571 293.078 -11.5332 -132.942 -167.808 -33.5782 362.475 PRESSAVG: 49554500 7.38084 -43.9619 25.9744 -43.9619 -4.29396 15.675 25.9744 15.675 5.29575 GPRESSAVG: 49554500 7.64917 -46.4166 27.6662 -42.5441 -5.7023 17.918 26.9727 15.5378 6.91225 TIMING: 49554500 CPU: 72784.3, 0.0084405/step Wall: 72784.3, 0.0084405/step, 1.04451 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49554500 1858.2282 10285.1755 6813.5374 86.1709 -67786.1037 -513.1082 0.0000 0.0000 21941.4925 -27314.6074 310.0663 -49256.0999 -27132.8314 309.7182 88.0433 101.1182 312492.8140 2.7942 2.9530 WRITING COORDINATES TO DCD FILE AT STEP 49555000 WRITING COORDINATES TO RESTART FILE AT STEP 49555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49555000 -478.536 463.29 -223.943 463.29 -521.773 78.9504 -223.943 78.9504 -103.722 GPRESSURE: 49555000 -392.395 175.949 -281.509 317.717 -543.245 121.735 -171.473 -20.8867 -188.035 PRESSAVG: 49555000 34.0556 -3.49875 -37.9243 -3.49875 59.9458 32.1116 -37.9243 32.1116 -6.55142 GPRESSAVG: 49555000 33.0233 -3.18899 -37.9542 -5.6063 63.1107 29.4821 -35.083 31.9434 -8.43688 TIMING: 49555000 CPU: 72788.6, 0.00844203/step Wall: 72788.6, 0.00844203/step, 1.04353 hours remaining, 3852.597656 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: 49555000 1873.2512 10354.0153 6893.9268 74.9396 -67589.2453 -656.9680 0.0000 0.0000 22028.5624 -27021.5180 311.2967 -49050.0804 -26846.9153 310.3177 -368.0104 -374.5584 312969.6556 29.1500 29.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49555000 PRESSURE: 49555500 14.9613 306.257 -346.864 306.257 131.52 -51.2519 -346.864 -51.2519 -557.31 GPRESSURE: 49555500 13.6774 247.865 -389.895 210.874 180.916 -164.709 -147.175 -70.2378 -506.53 PRESSAVG: 49555500 -17.4006 54.1009 -31.6778 54.1009 22.8568 4.21479 -31.6778 4.21479 -3.89495 GPRESSAVG: 49555500 -16.3697 53.3004 -29.8122 54.6312 23.0064 6.64112 -32.6418 0.960042 -3.77829 TIMING: 49555500 CPU: 72792.7, 0.0083535/step Wall: 72792.7, 0.00835349/step, 1.03142 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49555500 1834.4979 10301.5718 6870.6419 78.7593 -67447.5945 -773.2928 0.0000 0.0000 22028.7011 -27106.7152 311.2987 -49135.4163 -26934.1179 310.6504 -136.9428 -103.9786 312603.7370 0.5204 0.9528 LDB: ============= START OF LOAD BALANCING ============== 72795 LDB: ============== END OF LOAD BALANCING =============== 72795 LDB: =============== DONE WITH MIGRATION ================ 72795 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72795.3 LDB: Largest compute 754 load 0.046516 is 15.7% of average load 0.295888 LDB: Average compute 0.010190 is 3.4% of average load 0.295888 LDB: TIME 72795.3 LOAD: AVG 0.295888 MAX 0.32149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72795.3 LOAD: AVG 0.295888 MAX 0.32149 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72795.3 LOAD: AVG 0.295888 MAX 0.311985 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72795.3 LDB: =============== DONE WITH MIGRATION ================ 72795.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49556000 552.238 -69.884 506.775 -69.884 232.412 171.412 506.775 171.412 -129.562 GPRESSURE: 49556000 386.583 -201.294 440.478 -236.219 216.349 167.956 367.783 104.325 40.8396 PRESSAVG: 49556000 20.0812 10.7687 65.9139 10.7687 33.9549 21.5916 65.9139 21.5916 0.0160427 GPRESSAVG: 49556000 17.7261 11.5423 66.1445 10.719 36.3877 22.0825 66.4812 22.0812 0.593951 TIMING: 49556000 CPU: 72796.9, 0.00838657/step Wall: 72796.9, 0.00838657/step, 1.03434 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49556000 1873.0154 10388.9765 6873.4165 90.5411 -67675.7098 -454.0410 0.0000 0.0000 22033.5941 -26870.2073 311.3678 -48903.8014 -26704.5766 310.8853 218.3626 214.5906 312813.0826 18.0174 18.2359 PRESSURE: 49556500 145.526 133.038 751.964 133.038 -348.077 38.8695 751.964 38.8695 -37.6571 GPRESSURE: 49556500 113.555 -89.8519 574.294 91.6939 -364.304 -85.8712 582.373 48.5726 76.1827 PRESSAVG: 49556500 50.1131 -4.32983 12.7662 -4.32983 -28.1286 -5.54495 12.7662 -5.54495 0.00951342 GPRESSAVG: 49556500 49.9766 -4.71442 14.1851 -3.60361 -27.5488 -6.46821 11.0364 -8.02918 1.50096 TIMING: 49556500 CPU: 72801.1, 0.00836736/step Wall: 72801.1, 0.00836736/step, 1.03081 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49556500 1861.5664 10308.1757 6879.1886 90.4070 -67700.0674 -564.2096 0.0000 0.0000 21857.0012 -27267.9382 308.8723 -49124.9394 -27095.6366 310.6029 -80.0695 -58.1888 312507.6215 7.3314 7.9763 PRESSURE: 49557000 -94.5846 221.805 438.076 221.805 362.479 217.835 438.076 217.835 202.582 GPRESSURE: 49557000 -55.0048 254.037 386.774 87.3201 383.004 273.385 466.514 234.83 160.957 PRESSAVG: 49557000 -12.1257 63.385 -21.2452 63.385 12.408 7.72382 -21.2452 7.72382 -3.12197 GPRESSAVG: 49557000 -12.3944 65.2558 -22.5473 64.3879 12.4591 7.91462 -18.7446 5.87926 -1.48425 TIMING: 49557000 CPU: 72805.3, 0.00836052/step Wall: 72805.3, 0.00836052/step, 1.02881 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49557000 1820.2330 10501.5925 6905.6564 89.4424 -67856.8651 -322.8771 0.0000 0.0000 21950.0993 -26912.7185 310.1879 -48862.8179 -26740.8448 310.2504 156.8254 162.9853 313555.8071 -0.9465 -0.4732 LDB: ============= START OF LOAD BALANCING ============== 72808.4 LDB: ============== END OF LOAD BALANCING =============== 72808.4 LDB: =============== DONE WITH MIGRATION ================ 72808.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72808.7 LDB: Largest compute 754 load 0.045456 is 15.3% of average load 0.296183 LDB: Average compute 0.010163 is 3.4% of average load 0.296183 LDB: TIME 72808.7 LOAD: AVG 0.296183 MAX 0.319186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72808.7 LOAD: AVG 0.296183 MAX 0.319186 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72808.7 LOAD: AVG 0.296183 MAX 0.312301 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72808.7 LDB: =============== DONE WITH MIGRATION ================ 72808.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49557500 -114.133 324.22 -110.982 324.22 283.863 -116.101 -110.982 -116.101 -487.871 GPRESSURE: 49557500 101.94 379.804 -291.92 290.849 172.903 -124.129 -137.383 -150.669 -515.206 PRESSAVG: 49557500 21.1587 -17.6782 25.1799 -17.6782 -40.2955 42.1088 25.1799 42.1088 -5.33346 GPRESSAVG: 49557500 22.2127 -17.0241 24.59 -19.6696 -40.118 42.1658 24.3095 43.2358 -4.17139 TIMING: 49557500 CPU: 72809.5, 0.00835266/step Wall: 72809.5, 0.00835266/step, 1.02668 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49557500 1851.6273 10386.2016 6871.9133 75.8671 -67902.4903 -461.5862 0.0000 0.0000 21828.1740 -27350.2932 308.4649 -49178.4672 -27189.6738 309.7601 -106.0471 -80.1208 313693.4940 -8.1568 -7.3589 PRESSURE: 49558000 59.9717 395.677 -343.296 395.677 12.1728 -87.1876 -343.296 -87.1876 424.344 GPRESSURE: 49558000 -0.746603 236.233 -206.461 510.675 201.102 4.81354 -184.061 -48.6713 407.138 PRESSAVG: 49558000 26.9806 21.68 23.4423 21.68 -38.8609 4.9626 23.4423 4.9626 -12.8913 GPRESSAVG: 49558000 25.4807 21.7089 27.3083 22.5619 -38.4737 4.87798 21.6469 7.38012 -13.1586 TIMING: 49558000 CPU: 72813.6, 0.00833515/step Wall: 72813.6, 0.00833515/step, 1.02337 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49558000 1887.2757 10418.6860 6889.0142 82.3982 -67707.5618 -522.4971 0.0000 0.0000 21763.4642 -27189.2206 307.5505 -48952.6848 -27025.0566 307.8849 165.4963 202.4981 312544.7930 -8.2572 -8.7172 PRESSURE: 49558500 -224.49 9.04249 -456.361 9.04249 333.795 -36.0724 -456.361 -36.0724 122.891 GPRESSURE: 49558500 -175.23 -112.547 -315.658 -71.9736 183.95 12.3445 -630.128 -21.5051 269.942 PRESSAVG: 49558500 -17.0792 -54.3614 25.3765 -54.3614 -33.218 9.96887 25.3765 9.96887 6.96132 GPRESSAVG: 49558500 -16.9626 -55.9629 25.3712 -54.5066 -33.6497 11.0294 23.1276 7.13121 6.71205 TIMING: 49558500 CPU: 72817.8, 0.00835716/step Wall: 72817.8, 0.00835716/step, 1.02491 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49558500 1868.6581 10686.1759 6861.4756 91.2310 -68038.9172 -356.8287 0.0000 0.0000 21902.2978 -26985.9074 309.5124 -48888.2052 -26817.9759 310.3920 77.3988 92.8876 311610.1218 -14.4453 -14.6334 LDB: ============= START OF LOAD BALANCING ============== 72821.7 LDB: ============== END OF LOAD BALANCING =============== 72821.7 LDB: =============== DONE WITH MIGRATION ================ 72821.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72822.1 LDB: Largest compute 754 load 0.041718 is 14.0% of average load 0.297129 LDB: Average compute 0.010215 is 3.4% of average load 0.297129 LDB: TIME 72822.1 LOAD: AVG 0.297129 MAX 0.319118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72822.1 LOAD: AVG 0.297129 MAX 0.319118 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72822.1 LOAD: AVG 0.297129 MAX 0.313416 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72822.1 LDB: =============== DONE WITH MIGRATION ================ 72822.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49559000 15.1898 -96.0944 400.513 -96.0944 110.512 -194.132 400.513 -194.132 240.692 GPRESSURE: 49559000 117.444 -100.338 511.543 -170.833 68.9788 -46.5032 284.724 -166.425 266.485 PRESSAVG: 49559000 -10.025 -65.9418 31.7994 -65.9418 24.4279 37.2063 31.7994 37.2063 -6.40097 GPRESSAVG: 49559000 -12.0959 -64.3167 31.1972 -66.1785 24.9193 36.8238 31.76 39.7034 -5.11823 TIMING: 49559000 CPU: 72822, 0.00839412/step Wall: 72822, 0.00839412/step, 1.02828 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49559000 1838.8817 10440.3755 6820.3709 82.5505 -67442.5933 -670.5199 0.0000 0.0000 21954.8329 -26976.1016 310.2548 -48930.9346 -26789.1191 311.9211 122.1314 150.9692 311581.1989 2.6673 2.5684 PRESSURE: 49559500 348.515 -138.351 165.447 -138.351 210.492 47.2394 165.447 47.2394 493.632 GPRESSURE: 49559500 391.028 -252.183 164.873 -85.4983 237.364 64.3926 77.4958 -40.0432 523.913 PRESSAVG: 49559500 -13.0437 -58.5924 32.5005 -58.5924 -1.98902 -25.0681 32.5005 -25.0681 23.2987 GPRESSAVG: 49559500 -11.969 -60.0866 32.5687 -58.7328 -2.04461 -25.7064 33.5393 -25.1162 23.1972 TIMING: 49559500 CPU: 72826.2, 0.00829528/step Wall: 72826.2, 0.00829528/step, 1.01502 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49559500 1860.6401 10529.7555 6895.8825 76.2391 -67607.0233 -440.6849 0.0000 0.0000 21918.3789 -26766.8120 309.7397 -48685.1910 -26597.6670 311.4184 350.8797 384.1016 312609.8584 2.7553 3.0612 WRITING COORDINATES TO DCD FILE AT STEP 49560000 WRITING COORDINATES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49560000 -434.034 -93.133 1.93132 -93.133 -385.106 184.586 1.93132 184.586 -171.114 GPRESSURE: 49560000 -543.976 -170.994 132.325 128.28 -244.377 72.1349 -95.2943 224.572 -140.488 PRESSAVG: 49560000 -4.43499 -61.7857 6.89201 -61.7857 54.91 -29.2492 6.89201 -29.2492 -4.10013 GPRESSAVG: 49560000 -5.23484 -60.8488 5.33949 -62.3996 56.2887 -28.1329 6.21557 -25.9679 -4.76953 TIMING: 49560000 CPU: 72830.4, 0.00837978/step Wall: 72830.4, 0.00837978/step, 1.0242 hours remaining, 3852.597656 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: 49560000 1845.3643 10527.6601 6882.9506 86.0645 -67177.5410 -857.3589 0.0000 0.0000 21674.6880 -27018.1725 306.2960 -48692.8605 -26848.6699 311.8237 -330.0851 -309.6138 313169.0663 15.4583 15.4281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49560000 LDB: ============= START OF LOAD BALANCING ============== 72835.1 LDB: ============== END OF LOAD BALANCING =============== 72835.1 LDB: =============== DONE WITH MIGRATION ================ 72835.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72835.4 LDB: Largest compute 754 load 0.037230 is 12.6% of average load 0.295634 LDB: Average compute 0.010151 is 3.4% of average load 0.295634 LDB: TIME 72835.4 LOAD: AVG 0.295634 MAX 0.316682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72835.4 LOAD: AVG 0.295634 MAX 0.316682 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72835.4 LOAD: AVG 0.295634 MAX 0.310956 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72835.4 LDB: =============== DONE WITH MIGRATION ================ 72835.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49560500 -359.263 -167.671 -250.533 -167.671 94.6641 184.926 -250.533 184.926 -202.735 GPRESSURE: 49560500 -254.295 140.713 -215.357 -82.754 57.031 50.4915 -313.685 -129.087 -177.191 PRESSAVG: 49560500 -53.1791 -55.8431 12.0704 -55.8431 48.9849 31.0751 12.0704 31.0751 5.11261 GPRESSAVG: 49560500 -53.1077 -55.2086 12.2777 -55.8698 50.4421 32.7981 10.2565 29.0812 3.62357 TIMING: 49560500 CPU: 72834.5, 0.00833323/step Wall: 72834.5, 0.00833323/step, 1.01735 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49560500 1855.5482 10324.7826 6853.1153 82.3847 -67602.6964 -581.2745 0.0000 0.0000 21970.7010 -27097.4389 310.4791 -49068.1399 -26920.2073 310.3345 -155.7780 -124.8184 313204.0027 0.3061 0.3193 PRESSURE: 49561000 -283.306 133.131 105.014 133.131 42.8875 202.185 105.014 202.185 437.642 GPRESSURE: 49561000 -197.877 292.75 87.4077 135.798 216.755 228.549 223.049 81.0555 295.81 PRESSAVG: 49561000 -18.2867 -13.8417 -5.54457 -13.8417 17.1219 8.874 -5.54457 8.874 36.1399 GPRESSAVG: 49561000 -17.9011 -12.8939 -4.31723 -15.4599 17.4755 8.17976 -4.18231 9.34107 33.8224 TIMING: 49561000 CPU: 72838.7, 0.00838133/step Wall: 72838.7, 0.00838133/step, 1.02206 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49561000 1851.8669 10397.3456 6858.3595 79.8116 -67686.1784 -571.3094 0.0000 0.0000 21932.3496 -27137.7546 309.9371 -49070.1042 -26967.7862 310.0863 65.7410 104.8961 313310.5448 11.6584 11.1323 PRESSURE: 49561500 1017.75 -327.732 -133.056 -327.732 69.7475 -78.042 -133.056 -78.042 -264.791 GPRESSURE: 49561500 939.446 -177.236 -77.5483 -378.818 89.3792 -120.533 -77.1935 -228.075 -177.88 PRESSAVG: 49561500 52.8878 33.7737 -22.8657 33.7737 -30.5285 34.0441 -22.8657 34.0441 -5.86244 GPRESSAVG: 49561500 53.1554 34.791 -23.1352 34.2339 -31.1909 36.5272 -22.6181 33.719 -5.49471 TIMING: 49561500 CPU: 72842.9, 0.00843153/step Wall: 72842.9, 0.00843153/step, 1.02701 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49561500 1865.6260 10266.4035 6834.6999 72.2674 -67850.2517 -386.3741 0.0000 0.0000 21945.7515 -27251.8774 310.1265 -49197.6289 -27084.2434 309.6243 274.2367 283.6485 312932.5319 5.4990 5.4899 LDB: ============= START OF LOAD BALANCING ============== 72848.6 LDB: ============== END OF LOAD BALANCING =============== 72848.6 LDB: =============== DONE WITH MIGRATION ================ 72848.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72848.9 LDB: Largest compute 754 load 0.038236 is 12.9% of average load 0.295730 LDB: Average compute 0.010129 is 3.4% of average load 0.295730 LDB: TIME 72848.9 LOAD: AVG 0.29573 MAX 0.317765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72848.9 LOAD: AVG 0.29573 MAX 0.317765 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72848.9 LOAD: AVG 0.29573 MAX 0.311901 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72848.9 LDB: =============== DONE WITH MIGRATION ================ 72848.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49562000 -165.317 169.298 -234.691 169.298 726.165 113.699 -234.691 113.699 246.387 GPRESSURE: 49562000 -128.608 126.226 -248.239 249.745 603.547 3.99882 -121.646 -41.7408 330.489 PRESSAVG: 49562000 -18.018 -13.6684 -61.4055 -13.6684 28.4504 29.6693 -61.4055 29.6693 -24.4515 GPRESSAVG: 49562000 -17.7889 -14.6374 -62.2155 -13.1182 28.7208 28.5945 -60.7011 29.5943 -24.5743 TIMING: 49562000 CPU: 72847.2, 0.00849317/step Wall: 72847.2, 0.00849318/step, 1.03334 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49562000 1890.4686 10259.1916 6789.6262 77.8947 -67681.5472 -593.2698 0.0000 0.0000 21970.5190 -27287.1169 310.4765 -49257.6359 -27112.3428 309.0850 269.0783 268.4759 313733.3421 -4.6731 -4.5475 PRESSURE: 49562500 -226.911 106.458 -113.682 106.458 -114.795 -52.8405 -113.682 -52.8405 -703.227 GPRESSURE: 49562500 -59.4182 62.9532 -112.093 20.2084 -115.243 30.9578 -243.608 -44.8689 -773.165 PRESSAVG: 49562500 54.758 -32.6094 -67.4322 -32.6094 -37.2596 -22.0605 -67.4322 -22.0605 -14.5864 GPRESSAVG: 49562500 55.0706 -34.9087 -66.192 -33.4403 -36.6141 -23.3604 -70.6458 -22.2103 -13.2813 TIMING: 49562500 CPU: 72851.4, 0.00846226/step Wall: 72851.4, 0.00846226/step, 1.0284 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49562500 1867.3463 10452.2244 6866.7829 81.5297 -67752.9028 -559.4396 0.0000 0.0000 21885.1263 -27159.3328 309.2698 -49044.4591 -26989.5010 310.1158 -348.3111 -315.9421 311959.9007 0.9707 1.7251 PRESSURE: 49563000 -257.771 120.042 3.31255 120.042 -214.055 -35.1976 3.31255 -35.1976 7.23911 GPRESSURE: 49563000 -250.776 128.545 5.76975 -190.254 -293.567 133.726 -90.6914 -162.042 87.6165 PRESSAVG: 49563000 -19.4682 9.452 7.1871 9.452 -1.94107 29.0185 7.1871 29.0185 10.7433 GPRESSAVG: 49563000 -19.373 11.0842 7.90815 10.9407 -0.842726 31.2777 7.80726 30.0316 11.9738 TIMING: 49563000 CPU: 72855.6, 0.00835444/step Wall: 72855.6, 0.00835444/step, 1.01414 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49563000 1860.8884 10289.9607 6904.4972 84.0054 -67637.6025 -605.8114 0.0000 0.0000 21930.2443 -27173.8178 309.9074 -49104.0621 -26997.5866 310.0362 -154.8623 -152.2419 312885.1688 -3.5553 -2.7473 PRESSURE: 49563500 -456.672 168.218 264.625 168.218 -794.342 275.017 264.625 275.017 -289.423 GPRESSURE: 49563500 -478.373 94.4277 288.979 -15.567 -640.071 289.557 270.809 335.925 -322.348 PRESSAVG: 49563500 -14.6209 6.28138 -23.4095 6.28138 -18.2622 15.9464 -23.4095 15.9464 1.81361 GPRESSAVG: 49563500 -15.178 7.27624 -22.6252 6.27885 -18.8837 14.7613 -23.2966 17.9015 2.65784 TIMING: 49563500 CPU: 72859.8, 0.00839568/step Wall: 72859.8, 0.00839568/step, 1.01798 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49563500 1870.3437 10351.7170 6923.8776 100.7245 -67476.6777 -769.9867 0.0000 0.0000 21785.4128 -27214.5889 307.8607 -49000.0017 -27052.6666 309.9846 -513.4791 -480.2642 314473.9211 -10.3565 -10.4680 LDB: ============= START OF LOAD BALANCING ============== 72862 LDB: ============== END OF LOAD BALANCING =============== 72862 LDB: =============== DONE WITH MIGRATION ================ 72862 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72862.3 LDB: Largest compute 754 load 0.040690 is 13.7% of average load 0.296060 LDB: Average compute 0.010155 is 3.4% of average load 0.296060 LDB: TIME 72862.4 LOAD: AVG 0.29606 MAX 0.31698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72862.4 LOAD: AVG 0.29606 MAX 0.31698 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72862.4 LOAD: AVG 0.29606 MAX 0.312208 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72862.4 LDB: =============== DONE WITH MIGRATION ================ 72862.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49564000 123.979 -257.589 -130.07 -257.589 -142.75 -59.0054 -130.07 -59.0054 33.854 GPRESSURE: 49564000 63.4844 -84.1972 -24.7985 -417.533 -173.967 -200.879 16.3926 68.872 174.372 PRESSAVG: 49564000 48.943 -16.9549 -5.29428 -16.9549 -71.2791 -95.9594 -5.29428 -95.9594 -4.27922 GPRESSAVG: 49564000 47.4957 -17.3688 -3.42761 -17.5543 -69.6705 -94.6511 -4.60114 -95.2814 -3.55412 TIMING: 49564000 CPU: 72864, 0.00836505/step Wall: 72864, 0.00836505/step, 1.0131 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49564000 1863.9756 10320.9287 6938.7145 81.8264 -67816.0013 -487.4176 0.0000 0.0000 21939.1630 -27158.8107 310.0334 -49097.9737 -26981.8717 309.3852 5.0279 21.2965 312194.4731 -8.8718 -8.5763 PRESSURE: 49564500 -106.188 82.7274 41.737 82.7274 -299.581 184.808 41.737 184.808 -15.2734 GPRESSURE: 49564500 -98.4226 9.37829 5.46057 -167.714 -276.506 170.901 57.7916 29.7209 33.965 PRESSAVG: 49564500 51.2519 -2.69425 -32.2725 -2.69425 -49.7828 -22.5106 -32.2725 -22.5106 43.7212 GPRESSAVG: 49564500 50.3807 -3.80414 -32.6468 -2.61535 -48.9872 -22.3704 -32.5629 -24.0335 42.8457 TIMING: 49564500 CPU: 72868.2, 0.00841228/step Wall: 72868.2, 0.00841228/step, 1.01765 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49564500 1891.8185 10403.7971 6880.1794 93.7732 -67787.9395 -457.9534 0.0000 0.0000 21938.7283 -27037.5965 310.0272 -48976.3247 -26868.6508 310.9933 -140.3477 -113.6546 313570.8223 15.0635 14.7464 WRITING COORDINATES TO DCD FILE AT STEP 49565000 WRITING COORDINATES TO RESTART FILE AT STEP 49565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49565000 -423.972 91.3041 6.33203 91.3041 165.695 55.6718 6.33203 55.6718 -224.311 GPRESSURE: 49565000 -500.47 163.035 -47.5679 46.5275 141.575 13.8918 136.925 78.8167 -103.598 PRESSAVG: 49565000 5.10066 11.0687 13.6031 11.0687 22.1909 -15.3888 13.6031 -15.3888 2.34399 GPRESSAVG: 49565000 4.4701 10.0762 14.2679 11.4987 20.5008 -16.8998 12.7003 -13.3804 2.07463 TIMING: 49565000 CPU: 72872.4, 0.00841738/step Wall: 72872.4, 0.00841738/step, 1.0171 hours remaining, 3852.597656 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: 49565000 1868.2819 10352.6082 6868.8437 77.6732 -67792.1033 -587.6680 0.0000 0.0000 22031.4029 -27180.9616 311.3369 -49212.3644 -27003.0340 310.6297 -160.8625 -154.1646 312343.1178 9.8785 9.0152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49565000 LDB: ============= START OF LOAD BALANCING ============== 72875.5 LDB: ============== END OF LOAD BALANCING =============== 72875.5 LDB: =============== DONE WITH MIGRATION ================ 72875.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72875.8 LDB: Largest compute 2950 load 0.038680 is 13.1% of average load 0.295895 LDB: Average compute 0.010173 is 3.4% of average load 0.295895 LDB: TIME 72875.8 LOAD: AVG 0.295895 MAX 0.318496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72875.8 LOAD: AVG 0.295895 MAX 0.318496 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72875.8 LOAD: AVG 0.295895 MAX 0.312023 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72875.8 LDB: =============== DONE WITH MIGRATION ================ 72875.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49565500 -26.5821 83.467 5.95009 83.467 -476.091 -22.3489 5.95009 -22.3489 -518.314 GPRESSURE: 49565500 -65.9181 -55.3939 -270.255 169.632 -514.759 30.6851 -16.4205 133.363 -383.938 PRESSAVG: 49565500 -61.6028 10.8905 -1.27407 10.8905 87.9155 41.261 -1.27407 41.261 9.06367 GPRESSAVG: 49565500 -59.7668 10.4692 -0.308274 9.65317 88.0342 40.9317 -3.00118 42.2945 10.793 TIMING: 49565500 CPU: 72876.6, 0.00842654/step Wall: 72876.6, 0.00842654/step, 1.01704 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49565500 1891.0531 10384.4279 6910.5463 77.4089 -67694.8758 -599.0318 0.0000 0.0000 22003.7001 -27026.7713 310.9454 -49030.4715 -26865.6852 311.2956 -340.3291 -321.5386 312582.9468 11.7921 13.0201 PRESSURE: 49566000 -66.1101 208.537 505.251 208.537 89.1776 -179.177 505.251 -179.177 335.735 GPRESSURE: 49566000 7.58032 250.608 383.433 141.655 -13.7057 -320.07 498.61 -158.757 406.812 PRESSAVG: 49566000 -55.9317 55.3488 -11.2701 55.3488 -5.23476 -65.3048 -11.2701 -65.3048 -44.3219 GPRESSAVG: 49566000 -55.9128 54.5684 -10.6517 56.369 -4.23469 -66.4731 -11.7695 -65.747 -44.2419 TIMING: 49566000 CPU: 72880.8, 0.00837838/step Wall: 72880.8, 0.00837838/step, 1.01006 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49566000 1833.1688 10465.8162 6879.8759 83.1020 -67727.1634 -623.2816 0.0000 0.0000 22177.7637 -26910.7184 313.4052 -49088.4821 -26741.3436 311.7410 119.6007 133.5622 311429.7183 -35.1628 -34.7965 PRESSURE: 49566500 -1.84101 -205.58 -101.513 -205.58 -274.484 -151.954 -101.513 -151.954 -155.667 GPRESSURE: 49566500 27.093 -423.254 -176.626 -234.656 -300.811 -284.633 -245.541 -38.3071 -163.337 PRESSAVG: 49566500 -50.8997 -35.6058 -49.8692 -35.6058 -24.4458 -20.8188 -49.8692 -20.8188 -6.39212 GPRESSAVG: 49566500 -51.0326 -36.0126 -50.9588 -35.0912 -23.9825 -21.7858 -48.2337 -20.9152 -7.78247 TIMING: 49566500 CPU: 72884.9, 0.00833283/step Wall: 72884.9, 0.00833284/step, 1.00341 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49566500 1893.5884 10413.8756 6843.4486 85.4791 -67917.6932 -337.3478 0.0000 0.0000 21992.0752 -27026.5742 310.7811 -49018.6494 -26858.5651 310.6498 -143.9972 -145.6850 313765.0887 -27.2459 -27.5992 LDB: ============= START OF LOAD BALANCING ============== 72888.8 LDB: ============== END OF LOAD BALANCING =============== 72888.8 LDB: =============== DONE WITH MIGRATION ================ 72888.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72889.2 LDB: Largest compute 754 load 0.039567 is 13.4% of average load 0.296306 LDB: Average compute 0.010140 is 3.4% of average load 0.296306 LDB: TIME 72889.2 LOAD: AVG 0.296306 MAX 0.319254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72889.2 LOAD: AVG 0.296306 MAX 0.319254 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72889.2 LOAD: AVG 0.296306 MAX 0.3118 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72889.2 LDB: =============== DONE WITH MIGRATION ================ 72889.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49567000 -103.249 11.5808 -64.9519 11.5808 212.908 179.99 -64.9519 179.99 68.6471 GPRESSURE: 49567000 -229.985 -104.969 -216.135 31.1365 306.388 372.095 71.7321 185.867 151.664 PRESSAVG: 49567000 -46.9609 -6.56612 -21.2149 -6.56612 71.1882 -6.88603 -21.2149 -6.88603 -0.960482 GPRESSAVG: 49567000 -47.4564 -6.42255 -19.782 -8.63857 69.5689 -7.36604 -20.0188 -6.76616 0.436763 TIMING: 49567000 CPU: 72889.1, 0.00836424/step Wall: 72889.1, 0.00836424/step, 1.00603 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49567000 1849.2327 10288.6387 6913.4435 82.9003 -68005.4494 -418.3880 0.0000 0.0000 22007.2324 -27282.3897 310.9953 -49289.6221 -27112.2238 310.5873 59.4354 76.0226 312249.3781 7.7556 7.5164 PRESSURE: 49567500 366.525 264.07 412.524 264.07 369.897 -173.25 412.524 -173.25 240.429 GPRESSURE: 49567500 299.849 149.944 362.285 55.0936 483.616 -272.785 74.6561 -326.32 291.773 PRESSAVG: 49567500 -85.2989 20.3346 -70.149 20.3346 -13.0304 -42.5374 -70.149 -42.5374 -9.46323 GPRESSAVG: 49567500 -86.7553 20.6752 -68.6714 19.1618 -15.6567 -44.6643 -71.8282 -44.2691 -10.4722 TIMING: 49567500 CPU: 72893.3, 0.0083813/step Wall: 72893.3, 0.0083813/step, 1.00692 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49567500 1822.1020 10259.4722 6881.4399 73.2607 -67653.0277 -545.9753 0.0000 0.0000 21795.8006 -27366.9275 308.0075 -49162.7280 -27201.1583 308.1481 325.6173 358.4129 312835.0698 -35.9309 -37.6281 PRESSURE: 49568000 -256.501 61.8763 62.9805 61.8763 -489.173 -65.5788 62.9805 -65.5788 15.9026 GPRESSURE: 49568000 -227.23 19.6098 -64.428 63.1036 -528.007 -68.2624 82.0348 42.1336 50.6777 PRESSAVG: 49568000 -9.52836 13.0556 14.7478 13.0556 -34.1176 -4.39859 14.7478 -4.39859 4.72643 GPRESSAVG: 49568000 -8.59426 16.2982 17.1607 13.3462 -34.3151 -6.18847 15.4853 -3.50729 6.57978 TIMING: 49568000 CPU: 72897.5, 0.00844823/step Wall: 72897.5, 0.00844823/step, 1.01379 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49568000 1873.2764 10291.1140 6852.8246 84.0488 -67634.5240 -681.1324 0.0000 0.0000 21805.5760 -27408.8166 308.1456 -49214.3926 -27231.7212 308.1571 -243.2572 -234.8532 312870.3666 -12.9732 -12.1099 LDB: ============= START OF LOAD BALANCING ============== 72902.3 LDB: ============== END OF LOAD BALANCING =============== 72902.3 LDB: =============== DONE WITH MIGRATION ================ 72902.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72902.7 LDB: Largest compute 143 load 0.037767 is 12.8% of average load 0.295969 LDB: Average compute 0.010162 is 3.4% of average load 0.295969 LDB: TIME 72902.7 LOAD: AVG 0.295969 MAX 0.33299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72902.7 LOAD: AVG 0.295969 MAX 0.33299 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72902.7 LOAD: AVG 0.295969 MAX 0.312081 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72902.7 LDB: =============== DONE WITH MIGRATION ================ 72902.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49568500 40.68 -56.8282 -32.3815 -56.8282 -105.166 -202.955 -32.3815 -202.955 233.144 GPRESSURE: 49568500 307.818 -13.2964 -67.8551 -39.671 -189.086 -427.254 -269.507 -111.264 96.1011 PRESSAVG: 49568500 37.3656 31.8519 -49.3553 31.8519 -6.83538 32.3495 -49.3553 32.3495 14.4094 GPRESSAVG: 49568500 38.9876 31.3251 -50.9414 33.4187 -7.49581 34.0157 -48.0326 30.7349 12.795 TIMING: 49568500 CPU: 72901.8, 0.00852245/step Wall: 72901.8, 0.00852245/step, 1.02151 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49568500 1872.5053 10360.8662 6871.8665 85.9982 -67687.1962 -515.4067 0.0000 0.0000 21831.9952 -27179.3715 308.5189 -49011.3667 -27009.9403 309.4765 56.2194 71.6107 313194.4455 14.9799 14.7623 PRESSURE: 49569000 217.701 17.1211 -359.283 17.1211 430.51 99.2458 -359.283 99.2458 -206.664 GPRESSURE: 49569000 208.109 134.862 -281.533 -207.516 539.736 54.3732 -322.024 113.819 -261.763 PRESSAVG: 49569000 -18.878 34.465 -86.7439 34.465 -48.3045 29.8202 -86.7439 29.8202 -5.29298 GPRESSAVG: 49569000 -17.886 34.3976 -87.3937 31.8497 -47.3952 28.5941 -86.3398 28.721 -6.41653 TIMING: 49569000 CPU: 72906, 0.00832723/step Wall: 72906, 0.00832723/step, 0.996954 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49569000 1872.9139 10333.7711 6885.2207 80.7778 -67912.5488 -452.4499 0.0000 0.0000 22026.8996 -27165.4156 311.2732 -49192.3152 -26994.2262 309.4178 147.1823 162.0274 312682.7039 -24.1585 -23.8992 PRESSURE: 49569500 -432.546 271.627 212.225 271.627 -441.825 156.365 212.225 156.365 317.389 GPRESSURE: 49569500 -455.98 270.537 164.043 100.095 -467.692 106.804 -115.98 159.336 417.259 PRESSAVG: 49569500 -7.91652 29.1701 -40.7478 29.1701 -5.12872 2.9039 -40.7478 2.9039 22.1281 GPRESSAVG: 49569500 -10.4423 28.4535 -40.3867 31.1213 -3.72212 3.898 -39.7029 1.13233 24.5498 TIMING: 49569500 CPU: 72910.1, 0.00832145/step Wall: 72910.1, 0.00832145/step, 0.995107 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49569500 1848.5905 10407.2505 6907.3812 82.9419 -67625.4301 -611.9795 0.0000 0.0000 21770.5299 -27220.7157 307.6504 -48991.2456 -27061.3151 309.6023 -185.6611 -168.8042 311970.7379 3.0276 3.4618 LDB: ============= START OF LOAD BALANCING ============== 72915.7 LDB: ============== END OF LOAD BALANCING =============== 72915.7 LDB: =============== DONE WITH MIGRATION ================ 72915.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72916 LDB: Largest compute 137 load 0.040198 is 13.6% of average load 0.296350 LDB: Average compute 0.010178 is 3.4% of average load 0.296350 LDB: TIME 72916 LOAD: AVG 0.29635 MAX 0.32281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72916 LOAD: AVG 0.29635 MAX 0.32281 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72916 LOAD: AVG 0.29635 MAX 0.312324 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72916 LDB: =============== DONE WITH MIGRATION ================ 72916 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49570000 WRITING COORDINATES TO RESTART FILE AT STEP 49570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49570000 457.936 175.105 297.714 175.105 190.305 354.822 297.714 354.822 -18.162 GPRESSURE: 49570000 346.994 -98.2758 501.203 124.486 185.535 241.171 260.797 460.46 79.8086 PRESSAVG: 49570000 -18.9686 23.497 -62.2474 23.497 4.69882 31.215 -62.2474 31.215 14.7525 GPRESSAVG: 49570000 -20.066 23.6577 -62.0565 20.5542 6.2261 29.9424 -62.3453 31.2768 15.4627 TIMING: 49570000 CPU: 72914.3, 0.00839571/step Wall: 72914.3, 0.00839571/step, 1.00282 hours remaining, 3852.597656 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: 49570000 1849.9658 10390.6206 6859.1802 80.8219 -67825.9263 -468.2577 0.0000 0.0000 21865.0051 -27248.5905 308.9854 -49113.5956 -27073.4782 309.3791 210.0263 204.1124 310145.2076 0.1609 0.5409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49570000 PRESSURE: 49570500 -385.423 592.463 -267.047 592.463 -280.256 124.801 -267.047 124.801 -557.984 GPRESSURE: 49570500 -271.874 641.559 -178.186 507.099 -254.861 130.628 -390.138 80.8731 -674.24 PRESSAVG: 49570500 -16.2119 -15.0443 8.30014 -15.0443 38.58 11.8117 8.30014 11.8117 -3.2836 GPRESSAVG: 49570500 -15.3689 -14.6855 9.95036 -14.204 38.2995 12.7839 5.79828 11.7762 -5.76734 TIMING: 49570500 CPU: 72918.5, 0.00835092/step Wall: 72918.5, 0.00835092/step, 0.996311 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49570500 1860.2017 10342.8104 6873.4062 83.2135 -67937.9767 -454.5195 0.0000 0.0000 22037.2371 -27195.6273 311.4193 -49232.8644 -27019.5552 310.0134 -407.8878 -400.3251 312466.0041 6.3615 5.7211 PRESSURE: 49571000 186.802 -21.5362 254.381 -21.5362 -140.943 99.2579 254.381 99.2579 -334.285 GPRESSURE: 49571000 208.171 48.2804 124.833 -34.0426 -98.9394 135.519 133.383 92.2006 -352.024 PRESSAVG: 49571000 -15.7147 -32.9451 -41.3498 -32.9451 11.7038 45.7562 -41.3498 45.7562 3.49387 GPRESSAVG: 49571000 -17.3327 -31.3422 -42.34 -33.7252 15.1894 45.3595 -37.5659 41.7873 3.18027 TIMING: 49571000 CPU: 72922.7, 0.00835545/step Wall: 72922.7, 0.00835545/step, 0.995691 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49571000 1832.1100 10394.9505 6830.5089 78.9279 -67584.5643 -706.0411 0.0000 0.0000 22007.2985 -27146.8095 310.9962 -49154.1080 -26973.8326 310.2313 -96.1420 -80.9308 313157.9279 -0.1724 0.3457 PRESSURE: 49571500 -256.843 436.557 -70.6475 436.557 -163.541 -79.1986 -70.6475 -79.1986 -293.509 GPRESSURE: 49571500 -162.734 307.99 -18.186 286.145 -112.692 -109.537 -87.0316 170.094 -373.621 PRESSAVG: 49571500 31.3263 35.4234 -14.444 35.4234 13.3549 36.6969 -14.444 36.6969 19.5053 GPRESSAVG: 49571500 32.8141 38.0826 -15.7544 35.8551 12.9236 36.3262 -15.2368 40.3795 19.2403 TIMING: 49571500 CPU: 72926.9, 0.00841126/step Wall: 72926.9, 0.00841126/step, 1.00117 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49571500 1845.4833 10317.6813 6789.9478 75.4415 -67313.7275 -816.0614 0.0000 0.0000 21988.6612 -27112.5738 310.7329 -49101.2350 -26938.3676 310.4419 -237.9643 -216.3492 311914.5548 21.3955 21.6594 LDB: ============= START OF LOAD BALANCING ============== 72929.1 LDB: ============== END OF LOAD BALANCING =============== 72929.1 LDB: =============== DONE WITH MIGRATION ================ 72929.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72929.4 LDB: Largest compute 1888 load 0.037637 is 12.7% of average load 0.295845 LDB: Average compute 0.010157 is 3.4% of average load 0.295845 LDB: TIME 72929.5 LOAD: AVG 0.295845 MAX 0.319227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72929.5 LOAD: AVG 0.295845 MAX 0.319227 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72929.5 LOAD: AVG 0.295845 MAX 0.311615 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72929.5 LDB: =============== DONE WITH MIGRATION ================ 72929.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49572000 -57.2229 90.6393 -84.458 90.6393 265.99 207.128 -84.458 207.128 -4.90693 GPRESSURE: 49572000 30.3267 -58.7668 25.5517 198.575 240.685 186.828 -130.456 87.3097 -25.3988 PRESSAVG: 49572000 62.671 56.3453 -98.3815 56.3453 -15.7949 29.969 -98.3815 29.969 -13.023 GPRESSAVG: 49572000 59.0522 54.5077 -96.2869 55.9657 -16.6917 30.2738 -100.488 28.2753 -11.5258 TIMING: 49572000 CPU: 72931.1, 0.00839804/step Wall: 72931.1, 0.00839804/step, 0.998434 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49572000 1835.8136 10325.4831 6943.7042 87.2138 -67687.4503 -469.5855 0.0000 0.0000 21889.2547 -27075.5663 309.3281 -48964.8210 -26906.7887 310.2320 67.9535 81.8710 312220.7850 11.2844 10.2782 PRESSURE: 49572500 605.008 -83.8994 -244.705 -83.8994 32.6468 162.091 -244.705 162.091 -133.036 GPRESSURE: 49572500 520.321 87.1776 -166.205 160.665 83.4009 154.266 -215.471 67.2889 8.41384 PRESSAVG: 49572500 -23.7001 39.0375 -62.0988 39.0375 22.358 34.9397 -62.0988 34.9397 -1.80765 GPRESSAVG: 49572500 -21.6491 39.6927 -62.2602 40.232 24.2603 36.2018 -60.8922 37.9517 -1.59928 TIMING: 49572500 CPU: 72935.3, 0.00836487/step Wall: 72935.3, 0.00836487/step, 0.993329 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49572500 1851.6017 10290.8832 6873.4017 76.8087 -67770.4178 -571.3881 0.0000 0.0000 22036.2961 -27212.8146 311.4060 -49249.1107 -27025.0650 309.5737 168.2064 204.0453 311792.9882 -1.0499 0.3373 PRESSURE: 49573000 11.9818 266.039 -167.815 266.039 -75.5324 127.401 -167.815 127.401 219.407 GPRESSURE: 49573000 -87.5864 325.529 -212.715 246.658 97.3223 -20.9746 -399.791 86.1935 211.801 PRESSAVG: 49573000 -4.74361 -37.6534 -69.3891 -37.6534 34.9037 -18.5762 -69.3891 -18.5762 8.99995 GPRESSAVG: 49573000 -2.62522 -38.546 -69.4541 -37.8906 32.7345 -17.9477 -68.3795 -18.4367 9.96982 TIMING: 49573000 CPU: 72939.4, 0.00835948/step Wall: 72939.4, 0.00835948/step, 0.991527 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49573000 1860.6230 10442.0209 6873.2279 87.1391 -67923.8519 -443.1490 0.0000 0.0000 22039.9929 -27063.9971 311.4583 -49103.9900 -26879.7729 310.6396 51.9522 73.8457 311549.0293 13.0534 13.3597 LDB: ============= START OF LOAD BALANCING ============== 72942.5 LDB: ============== END OF LOAD BALANCING =============== 72942.5 LDB: =============== DONE WITH MIGRATION ================ 72942.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72942.8 LDB: Largest compute 144 load 0.038673 is 13.1% of average load 0.296133 LDB: Average compute 0.010152 is 3.4% of average load 0.296133 LDB: TIME 72942.8 LOAD: AVG 0.296133 MAX 0.316109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72942.9 LOAD: AVG 0.296133 MAX 0.316109 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72942.9 LOAD: AVG 0.296133 MAX 0.311725 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72942.9 LDB: =============== DONE WITH MIGRATION ================ 72942.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49573500 -72.5055 5.87918 -237.557 5.87918 451.171 211.817 -237.557 211.817 363.692 GPRESSURE: 49573500 -181.179 1.56515 -348.796 48.4195 673.261 142.644 -243.459 63.7772 332.738 PRESSAVG: 49573500 -8.75738 34.1857 -13.3674 34.1857 30.3807 55.3614 -13.3674 55.3614 19.1304 GPRESSAVG: 49573500 -8.61321 35.9655 -12.6402 33.4529 32.3672 57.1374 -12.6029 53.0896 19.4512 TIMING: 49573500 CPU: 72943.6, 0.00833719/step Wall: 72943.6, 0.00833718/step, 0.987725 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49573500 1882.5802 10430.5214 6875.4337 81.2178 -67987.6731 -439.4736 0.0000 0.0000 21976.0653 -27181.3282 310.5549 -49157.3935 -27007.7870 309.9347 247.4524 274.9400 313244.0836 13.5846 14.4017 PRESSURE: 49574000 98.4108 579.184 168.681 579.184 -61.8452 -297.182 168.681 -297.182 -21.4078 GPRESSURE: 49574000 72.1188 707.838 -62.9872 435.121 -38.4698 -322.27 52.9241 -165.903 9.37879 PRESSAVG: 49574000 -65.6721 58.5001 85.1479 58.5001 29.7938 32.4858 85.1479 32.4858 -3.55879 GPRESSAVG: 49574000 -65.6095 58.2708 85.2117 56.7631 27.4033 30.5566 85.4615 33.1026 -2.43158 TIMING: 49574000 CPU: 72947.8, 0.00832184/step Wall: 72947.8, 0.00832184/step, 0.984751 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49574000 1914.1535 10341.8979 6899.6151 90.2833 -68086.0532 -375.5242 0.0000 0.0000 22018.2461 -27197.3816 311.1510 -49215.6277 -27020.2106 310.0712 5.0526 14.3426 311757.8621 -13.1457 -13.5459 PRESSURE: 49574500 58.2456 264.553 60.0998 264.553 158.369 -124.525 60.0998 -124.525 418.41 GPRESSURE: 49574500 119.902 250.032 -16.6039 214.08 381.784 -288.347 202.315 -207.149 309.127 PRESSAVG: 49574500 -16.9572 9.71174 7.38008 9.71174 52.2998 15.612 7.38008 15.612 -39.3574 GPRESSAVG: 49574500 -17.266 10.2322 7.76099 8.85206 53.3738 14.7153 5.89091 15.9474 -40.1894 TIMING: 49574500 CPU: 72952, 0.00836183/step Wall: 72952, 0.00836183/step, 0.988322 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49574500 1873.6089 10413.6842 6873.0307 77.7548 -68241.0278 -405.7843 0.0000 0.0000 22122.9028 -27285.8306 312.6299 -49408.7335 -27108.6097 309.7957 211.6748 270.2709 310417.1552 -1.3383 -1.3606 LDB: ============= START OF LOAD BALANCING ============== 72955.9 LDB: ============== END OF LOAD BALANCING =============== 72955.9 LDB: =============== DONE WITH MIGRATION ================ 72955.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72956.2 LDB: Largest compute 754 load 0.039725 is 13.4% of average load 0.296864 LDB: Average compute 0.010190 is 3.4% of average load 0.296864 LDB: TIME 72956.2 LOAD: AVG 0.296864 MAX 0.321904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72956.2 LOAD: AVG 0.296864 MAX 0.321904 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72956.2 LOAD: AVG 0.296864 MAX 0.312842 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72956.2 LDB: =============== DONE WITH MIGRATION ================ 72956.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49575000 WRITING COORDINATES TO RESTART FILE AT STEP 49575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49575000 -512.207 -69.2395 -203.338 -69.2395 -269.631 353.27 -203.338 353.27 265.717 GPRESSURE: 49575000 -285.591 -37.3225 -370.296 -173.359 -285.294 453.931 -97.604 524.877 195.414 PRESSAVG: 49575000 -16.1269 61.3292 7.06736 61.3292 59.1533 -22.2259 7.06736 -22.2259 2.41717 GPRESSAVG: 49575000 -12.6765 59.0576 5.99505 61.608 58.5164 -22.2475 7.24932 -21.2742 3.09731 TIMING: 49575000 CPU: 72956.3, 0.00860298/step Wall: 72956.3, 0.00860298/step, 1.01563 hours remaining, 3852.597656 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: 49575000 1848.1269 10261.3452 6855.6788 75.0772 -67853.8907 -500.3295 0.0000 0.0000 21905.5221 -27408.4701 309.5580 -49313.9921 -27232.0749 309.0033 -172.0404 -125.1569 312016.3770 15.1478 16.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49575000 PRESSURE: 49575500 795.462 -100.996 205.201 -100.996 442.462 245.562 205.201 245.562 519.819 GPRESSURE: 49575500 840.129 -160.961 61.733 -82.7957 365.595 277.148 274.915 152.973 628.955 PRESSAVG: 49575500 -4.72758 -28.3752 -19.7464 -28.3752 -0.013939 23.2851 -19.7464 23.2851 10.3141 GPRESSAVG: 49575500 -4.71531 -27.227 -20.5482 -29.2346 0.150528 21.2226 -19.0466 25.1536 9.88203 TIMING: 49575500 CPU: 72960.4, 0.00830755/step Wall: 72960.4, 0.00830755/step, 0.979599 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49575500 1856.3112 10324.6406 6834.6202 81.9786 -67982.1312 -359.4720 0.0000 0.0000 21840.8869 -27403.1657 308.6446 -49244.0526 -27231.8578 308.6660 585.9145 611.5596 311953.5050 1.8575 1.7724 PRESSURE: 49576000 123.621 -149.017 4.45498 -149.017 -52.4944 283.485 4.45498 283.485 -333.122 GPRESSURE: 49576000 107.275 -60.8128 46.1133 -13.2971 -14.108 393.66 -115.921 400.801 -361.759 PRESSAVG: 49576000 39.6507 -53.4213 42.6978 -53.4213 -28.4477 30.3862 42.6978 30.3862 3.90257 GPRESSAVG: 49576000 39.4394 -52.5317 42.5543 -54.5728 -29.0108 32.0968 41.4391 28.7614 2.45981 TIMING: 49576000 CPU: 72964.6, 0.00838339/step Wall: 72964.6, 0.00838339/step, 0.987377 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49576000 1883.2833 10443.2623 6847.4423 85.7726 -67772.8678 -562.2724 0.0000 0.0000 21667.2842 -27408.0956 306.1913 -49075.3798 -27239.8588 309.2346 -87.3318 -89.5307 312635.3536 5.0352 4.2962 LDB: ============= START OF LOAD BALANCING ============== 72969.3 LDB: ============== END OF LOAD BALANCING =============== 72969.3 LDB: =============== DONE WITH MIGRATION ================ 72969.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72969.7 LDB: Largest compute 754 load 0.040378 is 13.6% of average load 0.296716 LDB: Average compute 0.010172 is 3.4% of average load 0.296716 LDB: TIME 72969.7 LOAD: AVG 0.296716 MAX 0.321363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72969.7 LOAD: AVG 0.296716 MAX 0.321363 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72969.7 LOAD: AVG 0.296716 MAX 0.312794 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72969.7 LDB: =============== DONE WITH MIGRATION ================ 72969.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49576500 -441.93 204.68 -17.9648 204.68 -349.795 112.698 -17.9648 112.698 564.892 GPRESSURE: 49576500 -533.292 208.126 90.8391 148.932 -303.629 260.54 2.02971 335.528 626.531 PRESSAVG: 49576500 45.4254 15.5288 -5.5203 15.5288 34.1622 33.4138 -5.5203 33.4138 -28.582 GPRESSAVG: 49576500 43.9985 15.0819 -4.01685 16.2326 34.1167 34.8813 -7.08541 32.1319 -27.6444 TIMING: 49576500 CPU: 72968.8, 0.00839229/step Wall: 72968.8, 0.00839229/step, 0.98726 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49576500 1814.8811 10529.1970 6904.9256 88.6205 -67802.7638 -599.4866 0.0000 0.0000 21787.1372 -27277.4889 307.8850 -49064.6261 -27112.3319 309.4858 -75.6111 -70.1302 311312.7810 17.0019 16.8236 PRESSURE: 49577000 -699.394 -276.664 -234.783 -276.664 -342.312 -27.9959 -234.783 -27.9959 1.1126 GPRESSURE: 49577000 -743.141 -20.9191 -86.4161 -214.645 -202.984 -207.121 -128.283 -6.10912 -73.7963 PRESSAVG: 49577000 -1.40452 37.9898 14.3854 37.9898 15.803 41.9129 14.3854 41.9129 -4.25898 GPRESSAVG: 49577000 -0.155614 38.0457 15.1341 36.9265 13.374 41.6503 16.8406 41.232 -4.87894 TIMING: 49577000 CPU: 72973, 0.0083319/step Wall: 72973, 0.0083319/step, 0.978998 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49577000 1891.1151 10519.5564 6870.4961 79.6187 -67786.9645 -551.1813 0.0000 0.0000 21874.1094 -27103.2501 309.1141 -48977.3595 -26929.5000 310.5203 -346.8643 -339.9739 312759.9368 3.3798 2.7798 PRESSURE: 49577500 419.812 -189.758 -156.221 -189.758 220.597 -902.243 -156.221 -902.243 252.428 GPRESSURE: 49577500 599.745 -158.256 -185.728 -302.221 181.108 -1011.15 -81.5949 -893.486 201.367 PRESSAVG: 49577500 -73.8924 -37.6226 -6.56806 -37.6226 58.236 63.2753 -6.56806 63.2753 9.47074 GPRESSAVG: 49577500 -74.7142 -37.4432 -7.82352 -36.7932 57.3528 63.2852 -5.79588 62.5289 9.52529 TIMING: 49577500 CPU: 72977.2, 0.00839036/step Wall: 72977.2, 0.00839036/step, 0.984702 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49577500 1914.4342 10465.0368 6887.7624 76.5808 -68098.8701 -422.3282 0.0000 0.0000 22055.9991 -27121.3850 311.6845 -49177.3841 -26950.8731 311.4472 297.6120 327.4066 311142.6000 -2.0619 -2.6120 LDB: ============= START OF LOAD BALANCING ============== 72982.7 LDB: ============== END OF LOAD BALANCING =============== 72982.7 LDB: =============== DONE WITH MIGRATION ================ 72982.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72983.1 LDB: Largest compute 754 load 0.040207 is 13.6% of average load 0.296183 LDB: Average compute 0.010185 is 3.4% of average load 0.296183 LDB: TIME 72983.1 LOAD: AVG 0.296183 MAX 0.319446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72983.1 LOAD: AVG 0.296183 MAX 0.319446 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72983.1 LOAD: AVG 0.296183 MAX 0.312419 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72983.1 LDB: =============== DONE WITH MIGRATION ================ 72983.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49578000 3.90827 -144.889 189.498 -144.889 136.437 166.221 189.498 166.221 -462.485 GPRESSURE: 49578000 102.37 -58.9079 71.5973 -120.901 33.5719 236.473 151.85 33.816 -480.887 PRESSAVG: 49578000 -25.9439 -68.2609 -2.56178 -68.2609 48.7571 -44.9159 -2.56178 -44.9159 -20.812 GPRESSAVG: 49578000 -24.8571 -69.3681 -0.948101 -69.4378 48.268 -44.2509 -2.4533 -44.2896 -21.023 TIMING: 49578000 CPU: 72981.4, 0.00839784/step Wall: 72981.4, 0.00839784/step, 0.984413 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49578000 1842.3562 10240.7077 6910.4476 80.8490 -67699.3229 -609.3657 0.0000 0.0000 22105.0864 -27129.2417 312.3781 -49234.3282 -26949.0190 310.8496 -107.3800 -114.9816 311706.4427 0.6671 0.7959 PRESSURE: 49578500 243.748 1.4371 116.074 1.4371 140.235 -169.954 116.074 -169.954 -441.994 GPRESSURE: 49578500 200.289 -32.6015 52.5212 63.1283 149.853 -80.2092 55.5001 -256.301 -326.927 PRESSAVG: 49578500 -18.1219 -39.2764 -14.1696 -39.2764 55.6686 -46.9941 -14.1696 -46.9941 -3.53903 GPRESSAVG: 49578500 -17.8766 -38.8787 -14.1923 -37.5976 58.2332 -48.6112 -14.5373 -45.6672 -2.77856 TIMING: 49578500 CPU: 72985.5, 0.00837743/step Wall: 72985.5, 0.00837743/step, 0.980857 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49578500 1901.1722 10472.1375 6892.5361 82.7345 -67976.6658 -624.9275 0.0000 0.0000 21911.7187 -27341.2942 309.6456 -49253.0130 -27177.3595 310.8719 -19.3370 7.7384 309896.0420 11.3359 12.5260 PRESSURE: 49579000 224.325 -101.272 -269.321 -101.272 114.434 162.577 -269.321 162.577 43.865 GPRESSURE: 49579000 204.304 -3.89654 -82.5491 -31.7725 101.2 133.888 -355.725 153.099 145.243 PRESSAVG: 49579000 -5.61313 -22.8354 -69.6711 -22.8354 61.861 -23.1951 -69.6711 -23.1951 -25.3291 GPRESSAVG: 49579000 -4.5961 -24.8292 -70.1016 -22.3958 60.0081 -22.988 -70.7898 -22.9636 -24.3035 TIMING: 49579000 CPU: 72989.7, 0.00837964/step Wall: 72989.7, 0.00837964/step, 0.979952 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49579000 1851.7924 10307.9227 6876.2810 88.8672 -67698.0588 -703.8503 0.0000 0.0000 21983.4541 -27293.5915 310.6593 -49277.0457 -27119.2718 309.2608 127.5413 150.2492 311839.8469 10.3063 10.3695 PRESSURE: 49579500 -1184.39 -41.7541 373.752 -41.7541 -314.81 -230.362 373.752 -230.362 38.5053 GPRESSURE: 49579500 -1125.09 -92.3827 311.954 -287.391 -254.09 -155.276 276.234 -191.597 -55.0476 PRESSAVG: 49579500 45.2043 -7.4057 -1.70761 -7.4057 -105.027 26.7381 -1.70761 26.7381 -16.9373 GPRESSAVG: 49579500 44.1844 -5.2639 -1.36155 -8.39783 -106.771 27.4954 -0.187199 27.3053 -16.3367 TIMING: 49579500 CPU: 72993.9, 0.00838473/step Wall: 72993.9, 0.00838473/step, 0.979383 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49579500 1890.6420 10376.6469 6877.0080 87.6466 -67677.6528 -831.5244 0.0000 0.0000 21930.4918 -27346.7420 309.9109 -49277.2337 -27173.0958 310.8507 -486.8992 -478.0769 311503.9131 -25.5866 -26.3077 LDB: ============= START OF LOAD BALANCING ============== 72996.2 LDB: ============== END OF LOAD BALANCING =============== 72996.2 LDB: =============== DONE WITH MIGRATION ================ 72996.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72996.5 LDB: Largest compute 3187 load 0.038264 is 12.8% of average load 0.298223 LDB: Average compute 0.010231 is 3.4% of average load 0.298223 LDB: TIME 72996.5 LOAD: AVG 0.298223 MAX 0.315568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 72996.5 LOAD: AVG 0.298223 MAX 0.315568 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 72996.5 LOAD: AVG 0.298223 MAX 0.314502 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 72996.5 LDB: =============== DONE WITH MIGRATION ================ 72996.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49580000 WRITING COORDINATES TO RESTART FILE AT STEP 49580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49580000 92.0147 -271.784 -114.332 -271.784 -34.4329 -110.424 -114.332 -110.424 42.4774 GPRESSURE: 49580000 70.5232 -365.747 -155.097 -205.366 -22.3826 -31.4879 -363.994 -118.312 22.5323 PRESSAVG: 49580000 34.4295 -4.15886 -18.1639 -4.15886 -91.9472 -47.0376 -18.1639 -47.0376 -12.4036 GPRESSAVG: 49580000 34.5896 -4.17817 -18.9466 -3.7043 -91.9791 -47.2435 -19.359 -46.9721 -12.1501 TIMING: 49580000 CPU: 72998.1, 0.00840779/step Wall: 72998.1, 0.00840779/step, 0.980909 hours remaining, 3852.597656 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: 49580000 1813.5951 10376.4360 6894.7083 86.5930 -67802.4639 -639.9984 0.0000 0.0000 21883.5666 -27387.5633 309.2477 -49271.1299 -27212.7409 309.2948 33.3531 23.5576 310743.9991 -23.3071 -23.1799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49580000 PRESSURE: 49580500 -71.48 171.88 -366.531 171.88 429.997 445.892 -366.531 445.892 243.026 GPRESSURE: 49580500 -114.386 58.6564 -559.27 187.928 350.576 280.556 -308.661 460.879 290.837 PRESSAVG: 49580500 39.1141 -5.87097 3.63691 -5.87097 -61.0794 -17.9175 3.63691 -17.9175 -3.67952 GPRESSAVG: 49580500 41.0054 -5.38861 3.1155 -5.29658 -60.5738 -17.4594 3.61826 -16.5156 -3.38014 TIMING: 49580500 CPU: 73002.3, 0.00838302/step Wall: 73002.3, 0.00838302/step, 0.976855 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49580500 1864.0679 10519.1674 6871.5529 84.4280 -67796.7684 -669.8835 0.0000 0.0000 21961.9639 -27165.4719 310.3556 -49127.4357 -26995.9829 309.0471 200.5143 175.6756 310952.5881 -8.5483 -7.6495 PRESSURE: 49581000 150.675 -144.889 -376.79 -144.889 96.0626 -95.995 -376.79 -95.995 171.531 GPRESSURE: 49581000 110.733 -212.283 -395.35 26.2336 169.75 -74.8929 -226.043 31.6626 206.187 PRESSAVG: 49581000 -49.3482 10.9361 -7.40044 10.9361 8.4241 17.8249 -7.40044 17.8249 27.083 GPRESSAVG: 49581000 -50.5398 10.7948 -7.26572 9.99552 7.33917 17.2622 -7.56903 17.8025 25.7619 TIMING: 49581000 CPU: 73006.5, 0.00835399/step Wall: 73006.5, 0.00835399/step, 0.972311 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49581000 1863.2740 10354.9764 6888.9773 88.9685 -67925.1640 -465.8346 0.0000 0.0000 22133.2562 -27061.5461 312.7762 -49194.8024 -26893.0318 310.7661 139.4232 162.2233 311586.9818 -4.6137 -5.8129 LDB: ============= START OF LOAD BALANCING ============== 73009.6 LDB: ============== END OF LOAD BALANCING =============== 73009.6 LDB: =============== DONE WITH MIGRATION ================ 73009.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73009.9 LDB: Largest compute 754 load 0.038168 is 12.9% of average load 0.295649 LDB: Average compute 0.010173 is 3.4% of average load 0.295649 LDB: TIME 73009.9 LOAD: AVG 0.295649 MAX 0.319623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73009.9 LOAD: AVG 0.295649 MAX 0.319623 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73009.9 LOAD: AVG 0.295649 MAX 0.311711 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73009.9 LDB: =============== DONE WITH MIGRATION ================ 73009.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49581500 -74.7593 110.878 425.767 110.878 -373.806 54.2443 425.767 54.2443 286.171 GPRESSURE: 49581500 -213.568 90.1113 194.82 243.818 -226.733 41.0629 417.057 -270.175 320.132 PRESSAVG: 49581500 -5.09812 -15.8891 6.98831 -15.8891 -2.48198 27.3404 6.98831 27.3404 -9.01709 GPRESSAVG: 49581500 -5.74083 -16.0845 7.23009 -16.6564 -2.19321 26.3453 4.8821 26.0958 -9.24375 TIMING: 49581500 CPU: 73010.7, 0.00838963/step Wall: 73010.7, 0.00838963/step, 0.975295 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49581500 1881.8113 10445.8352 6842.5431 87.1057 -67684.0335 -693.7667 0.0000 0.0000 21906.4592 -27214.0458 309.5712 -49120.5050 -27043.8554 310.5700 -54.1317 -40.0565 311752.5698 -5.5324 -5.7259 PRESSURE: 49582000 74.9565 409.115 -29.373 409.115 -728.511 -697.99 -29.373 -697.99 -463.65 GPRESSURE: 49582000 -37.6885 208.102 -228.652 334.164 -541.006 -517.702 15.3632 -733.801 -500.478 PRESSAVG: 49582000 -8.04968 48.7803 42.3788 48.7803 -41.0613 -27.901 42.3788 -27.901 -29.9065 GPRESSAVG: 49582000 -7.12623 47.8448 42.0367 50.9084 -43.2001 -26.6473 41.0275 -24.4833 -28.2231 TIMING: 49582000 CPU: 73014.9, 0.00834175/step Wall: 73014.9, 0.00834175/step, 0.968569 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49582000 1880.9006 10251.9259 6884.4662 79.3808 -67985.4373 -564.4247 0.0000 0.0000 21908.2446 -27544.9439 309.5965 -49453.1885 -27371.1241 308.7265 -372.4016 -359.7243 311633.0101 -26.3392 -26.1832 PRESSURE: 49582500 172.677 24.7213 -224.334 24.7213 290.546 -92.6268 -224.334 -92.6268 743.327 GPRESSURE: 49582500 69.8628 218.648 -231.317 102.737 476.748 -43.605 56.8675 -60.6616 664.253 PRESSAVG: 49582500 -62.1349 15.004 -72.7047 15.004 37.002 -100.145 -72.7047 -100.145 18.9602 GPRESSAVG: 49582500 -62.3694 16.9277 -73.8378 15.5367 40.0808 -100.709 -71.5948 -100.08 17.1992 TIMING: 49582500 CPU: 73019, 0.00834361/step Wall: 73019, 0.00834361/step, 0.967627 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49582500 1824.6539 10289.9108 6938.8696 73.9219 -67949.5828 -449.9978 0.0000 0.0000 21914.7160 -27357.5085 309.6879 -49272.2245 -27187.7169 309.4723 402.1835 403.6214 311251.6342 -2.0575 -1.6965 LDB: ============= START OF LOAD BALANCING ============== 73022.9 LDB: ============== END OF LOAD BALANCING =============== 73023 LDB: =============== DONE WITH MIGRATION ================ 73023 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73023.3 LDB: Largest compute 754 load 0.038513 is 12.9% of average load 0.298407 LDB: Average compute 0.010230 is 3.4% of average load 0.298407 LDB: TIME 73023.3 LOAD: AVG 0.298407 MAX 0.324265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73023.3 LOAD: AVG 0.298407 MAX 0.324265 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73023.3 LOAD: AVG 0.298407 MAX 0.313768 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73023.3 LDB: =============== DONE WITH MIGRATION ================ 73023.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49583000 113.749 302.384 57.5321 302.384 199.609 -219.73 57.5321 -219.73 103.384 GPRESSURE: 49583000 81.8454 320.062 205.289 396.548 255.795 -181.34 170.989 -131.693 97.2971 PRESSAVG: 49583000 64.7663 45.8088 -24.4642 45.8088 -19.472 -22.2198 -24.4642 -22.2198 -2.91409 GPRESSAVG: 49583000 66.0979 43.6489 -22.0787 44.95 -23.0091 -22.0194 -24.8759 -23.7758 -1.99724 TIMING: 49583000 CPU: 73023.2, 0.00839862/step Wall: 73023.2, 0.00839862/step, 0.97284 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49583000 1845.4139 10332.2498 6884.2727 90.6640 -67559.3532 -824.9592 0.0000 0.0000 21964.5534 -27267.1586 310.3922 -49231.7120 -27082.6450 310.1073 138.9142 144.9792 311594.9909 14.1267 13.6972 PRESSURE: 49583500 -117.216 -25.1858 -67.8221 -25.1858 -393.33 -242.061 -67.8221 -242.061 112.298 GPRESSURE: 49583500 -192.557 18.0708 -135.191 -6.88884 -320.339 -317.726 19.3816 -241.071 83.5841 PRESSAVG: 49583500 2.11823 3.98345 11.917 3.98345 -4.61738 -62.9352 11.917 -62.9352 -4.58442 GPRESSAVG: 49583500 0.949214 2.07765 10.4023 4.35475 -5.24131 -64.4198 10.1399 -64.1874 -4.18756 TIMING: 49583500 CPU: 73027.4, 0.00838662/step Wall: 73027.4, 0.00838662/step, 0.970286 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49583500 1879.6620 10217.4405 6887.1353 85.3001 -67584.9905 -690.4065 0.0000 0.0000 21938.8225 -27267.0367 310.0286 -49205.8591 -27103.6854 309.2788 -132.7494 -143.1040 311897.0752 -2.3612 -2.8266 PRESSURE: 49584000 -38.6449 120.382 78.0605 120.382 -46.9235 -56.3984 78.0605 -56.3984 -440.946 GPRESSURE: 49584000 -7.59888 149.669 136.343 139.846 -112.31 -79.0957 291.047 -200.597 -275.348 PRESSAVG: 49584000 22.453 -18.2929 23.2099 -18.2929 2.72018 -7.37828 23.2099 -7.37828 8.85687 GPRESSAVG: 49584000 22.7958 -17.8334 25.3964 -18.1547 1.96284 -5.90846 23.3219 -9.99334 8.86588 TIMING: 49584000 CPU: 73031.6, 0.00833413/step Wall: 73031.6, 0.00833413/step, 0.963055 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49584000 1900.1961 10330.0917 6942.7594 74.0352 -67795.8606 -537.6019 0.0000 0.0000 22056.5405 -27029.8397 311.6921 -49086.3802 -26854.2852 309.8202 -175.5048 -131.7523 311487.1555 11.3433 11.2082 LDB: ============= START OF LOAD BALANCING ============== 73036.4 LDB: ============== END OF LOAD BALANCING =============== 73036.4 LDB: =============== DONE WITH MIGRATION ================ 73036.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73036.7 LDB: Largest compute 754 load 0.037677 is 12.7% of average load 0.297277 LDB: Average compute 0.010228 is 3.4% of average load 0.297277 LDB: TIME 73036.7 LOAD: AVG 0.297277 MAX 0.319884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73036.7 LOAD: AVG 0.297277 MAX 0.319884 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73036.7 LOAD: AVG 0.297277 MAX 0.313155 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73036.7 LDB: =============== DONE WITH MIGRATION ================ 73036.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49584500 -264.119 -224.382 -294.488 -224.382 1.20809 144.207 -294.488 144.207 195.45 GPRESSURE: 49584500 -263.328 -101.695 -358.902 -58.4506 145.612 178.407 -236.197 144.509 135.651 PRESSAVG: 49584500 80.2861 -14.3218 72.3377 -14.3218 -22.8877 -10.4447 72.3377 -10.4447 27.2408 GPRESSAVG: 49584500 79.6648 -13.5749 71.1494 -13.902 -21.8982 -9.81787 71.7734 -8.07822 28.12 TIMING: 49584500 CPU: 73035.8, 0.00842996/step Wall: 73035.8, 0.00842996/step, 0.972958 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49584500 1875.7739 10280.4027 6875.6703 74.1009 -67484.6817 -705.1099 0.0000 0.0000 22020.2132 -27063.6306 311.1788 -49083.8438 -26889.8331 311.2664 -22.4870 5.9785 310944.2586 28.2130 28.6288 WRITING COORDINATES TO DCD FILE AT STEP 49585000 WRITING COORDINATES TO RESTART FILE AT STEP 49585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49585000 397.424 119.125 -534.953 119.125 -177.335 231.193 -534.953 231.193 23.7476 GPRESSURE: 49585000 320.37 135.412 -448.887 248.206 -0.870031 109.172 -558.947 21.6901 -5.45084 PRESSAVG: 49585000 -52.6873 31.1457 29.9397 31.1457 -30.1722 1.07107 29.9397 1.07107 3.17407 GPRESSAVG: 49585000 -52.8219 27.4343 28.585 33.0728 -29.1118 0.802127 28.9886 0.870953 3.15935 TIMING: 49585000 CPU: 73040, 0.00840732/step Wall: 73040, 0.00840732/step, 0.969177 hours remaining, 3852.597656 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: 49585000 1900.0669 10281.8546 6892.8315 79.2568 -67614.9880 -609.7262 0.0000 0.0000 21965.9420 -27104.7624 310.4118 -49070.7044 -26937.1410 311.3826 81.2790 104.6831 311523.1372 -26.5618 -26.2581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49585000 PRESSURE: 49585500 -245.016 -169.485 -134.087 -169.485 342.2 95.1752 -134.087 95.1752 38.8981 GPRESSURE: 49585500 -308.145 -86.6353 46.9675 1.57347 410.283 105.525 -190.95 81.7533 84.6088 PRESSAVG: 49585500 15.0492 22.9574 -1.91714 22.9574 27.2579 -11.8023 -1.91714 -11.8023 9.93627 GPRESSAVG: 49585500 12.5325 22.752 -2.20183 20.9954 28.3129 -11.5097 -4.31191 -12.4249 9.48044 TIMING: 49585500 CPU: 73044.2, 0.00835688/step Wall: 73044.2, 0.00835688/step, 0.962202 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49585500 1824.1896 10387.1354 6848.9452 94.8269 -67488.1134 -617.2904 0.0000 0.0000 21816.9923 -27133.3144 308.3069 -48950.3067 -26968.2099 309.7411 45.3606 62.2489 312113.8325 17.4144 16.7753 LDB: ============= START OF LOAD BALANCING ============== 73049.8 LDB: ============== END OF LOAD BALANCING =============== 73049.8 LDB: =============== DONE WITH MIGRATION ================ 73049.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73050.1 LDB: Largest compute 143 load 0.038479 is 12.9% of average load 0.298068 LDB: Average compute 0.010229 is 3.4% of average load 0.298068 LDB: TIME 73050.1 LOAD: AVG 0.298068 MAX 0.319844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73050.1 LOAD: AVG 0.298068 MAX 0.319844 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73050.1 LOAD: AVG 0.298068 MAX 0.313649 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73050.1 LDB: =============== DONE WITH MIGRATION ================ 73050.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49586000 -653.975 -260.644 81.5226 -260.644 77.6806 -68.4827 81.5226 -68.4827 78.6102 GPRESSURE: 49586000 -475.308 -228.88 -39.3974 -235.254 83.1162 -37.8986 -33.7063 112.104 -29.6155 PRESSAVG: 49586000 1.15122 24.0784 67.4906 24.0784 -14.5634 -0.925099 67.4906 -0.925099 20.1214 GPRESSAVG: 49586000 1.38747 23.1996 66.6965 23.6477 -14.7059 -1.89242 69.9606 1.46036 20.2598 TIMING: 49586000 CPU: 73048.4, 0.00840304/step Wall: 73048.4, 0.00840304/step, 0.966349 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49586000 1833.3524 10334.7172 6925.9929 84.9485 -67708.4866 -633.5981 0.0000 0.0000 21988.2965 -27174.7772 310.7277 -49163.0737 -27004.5723 309.4939 -165.8949 -140.6025 310415.5705 2.2364 2.3138 PRESSURE: 49586500 12.7528 -520.124 -87.38 -520.124 207.062 243.132 -87.38 243.132 -105.351 GPRESSURE: 49586500 171.919 -405.325 -275.992 -270.037 219.231 190.2 55.073 179.787 -171.362 PRESSAVG: 49586500 41.5639 -49.9674 -6.5961 -49.9674 -78.4645 -6.18356 -6.5961 -6.18356 -1.77855 GPRESSAVG: 49586500 41.95 -52.8959 -7.97842 -46.9656 -77.576 -6.27866 -5.512 -8.38602 -2.1489 TIMING: 49586500 CPU: 73052.6, 0.00838531/step Wall: 73052.6, 0.00838531/step, 0.963146 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49586500 1853.6987 10345.8596 6868.1859 98.3508 -67975.8635 -419.6987 0.0000 0.0000 22372.1216 -26857.3456 316.1517 -49229.4672 -26672.8842 311.1334 38.1544 73.2623 311237.2073 -12.8930 -12.5916 PRESSURE: 49587000 -186.782 8.52648 -461.623 8.52648 -1170.44 68.5403 -461.623 68.5403 -297.133 GPRESSURE: 49587000 -127.961 -32.297 -489.01 61.1675 -1147.54 -64.374 -619.147 248.372 -290.4 PRESSAVG: 49587000 59.0808 -19.1757 19.4219 -19.1757 -24.6296 49.965 19.4219 49.965 -23.9836 GPRESSAVG: 49587000 58.984 -19.4827 18.1073 -20.4659 -24.6193 51.7264 18.2704 49.7213 -23.2965 TIMING: 49587000 CPU: 73056.8, 0.00845882/step Wall: 73056.8, 0.00845882/step, 0.970415 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49587000 1874.3611 10300.4342 6904.7253 80.4228 -67619.0953 -767.4116 0.0000 0.0000 21871.3221 -27355.2414 309.0747 -49226.5635 -27181.9570 310.3427 -551.4522 -521.9672 311051.9361 3.4892 3.6894 PRESSURE: 49587500 -115.279 -81.365 -219.828 -81.365 -349.114 -115.176 -219.828 -115.176 111.927 GPRESSURE: 49587500 -320.743 -98.7463 -276.208 -50.8008 -289.168 -61.6452 -462.891 -132.651 294.651 PRESSAVG: 49587500 40.5156 -18.392 1.81839 -18.392 -49.6912 -20.8377 1.81839 -20.8377 19.394 GPRESSAVG: 49587500 41.4567 -18.2578 2.40605 -17.7136 -49.1229 -19.4321 0.946595 -22.584 18.8756 TIMING: 49587500 CPU: 73061, 0.00844753/step Wall: 73061, 0.00844753/step, 0.967946 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49587500 1877.3542 10355.5725 6864.8527 99.3423 -67673.0867 -765.2286 0.0000 0.0000 21968.4501 -27272.7435 310.4473 -49241.1936 -27103.5854 309.7722 -117.4886 -105.0869 310573.0343 3.4062 3.7365 LDB: ============= START OF LOAD BALANCING ============== 73063.3 LDB: ============== END OF LOAD BALANCING =============== 73063.3 LDB: =============== DONE WITH MIGRATION ================ 73063.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73063.6 LDB: Largest compute 754 load 0.036682 is 12.3% of average load 0.298136 LDB: Average compute 0.010219 is 3.4% of average load 0.298136 LDB: TIME 73063.6 LOAD: AVG 0.298136 MAX 0.323132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73063.6 LOAD: AVG 0.298136 MAX 0.323132 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73063.6 LOAD: AVG 0.298136 MAX 0.314363 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73063.6 LDB: =============== DONE WITH MIGRATION ================ 73063.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49588000 -329.254 4.85911 -15.5576 4.85911 254.889 -419.541 -15.5576 -419.541 721.458 GPRESSURE: 49588000 -132.386 55.3245 141.166 176.063 250.166 -493.112 -58.7526 -474.639 652.416 PRESSAVG: 49588000 20.0456 -17.987 18.5923 -17.987 12.3789 -25.1555 18.5923 -25.1555 -12.4564 GPRESSAVG: 49588000 20.5543 -17.8035 19.7529 -19.4696 12.4216 -23.2247 18.278 -25.6987 -12.6264 TIMING: 49588000 CPU: 73065.3, 0.00843689/step Wall: 73065.3, 0.00843689/step, 0.965555 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49588000 1895.5078 10298.2418 6915.8993 85.2880 -67583.3286 -561.7171 0.0000 0.0000 21744.8391 -27205.2697 307.2873 -48950.1088 -27031.9950 309.6497 215.6975 256.7322 312045.8866 6.6560 6.7832 PRESSURE: 49588500 -315.613 -129.019 -353.229 -129.019 78.5429 165.431 -353.229 165.431 -285.856 GPRESSURE: 49588500 -316.264 -118.478 -167.227 -152.821 181.121 35.8737 -421.187 7.14686 -283.791 PRESSAVG: 49588500 -17.7353 -39.4542 -10.1219 -39.4542 12.0935 -28.9548 -10.1219 -28.9548 0.337023 GPRESSAVG: 49588500 -19.1223 -40.1045 -8.34544 -39.7476 11.6695 -29.8812 -10.0086 -27.6854 -0.258338 TIMING: 49588500 CPU: 73069.4, 0.00836081/step Wall: 73069.4, 0.00836081/step, 0.955687 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49588500 1842.7595 10237.0496 6898.1348 87.1623 -67900.9514 -503.2169 0.0000 0.0000 21887.8002 -27451.2619 309.3076 -49339.0621 -27276.5645 308.9693 -174.3090 -139.6449 312031.6486 -1.7683 -2.5704 PRESSURE: 49589000 321.702 226.022 223.539 226.022 -233.907 209.664 223.539 209.664 -874.151 GPRESSURE: 49589000 257.709 231.522 134.579 45.5055 -186.25 348.206 278.61 195.625 -805.897 PRESSAVG: 49589000 -79.1727 -48.4856 18.5081 -48.4856 42.9889 90.1924 18.5081 90.1924 31.4111 GPRESSAVG: 49589000 -79.3399 -47.0762 17.352 -51.746 40.3928 92.1437 18.2871 86.325 33.4674 TIMING: 49589000 CPU: 73073.6, 0.00841594/step Wall: 73073.6, 0.00841594/step, 0.96082 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49589000 1861.6497 10396.5702 6866.2177 78.7895 -68145.9462 -555.3976 0.0000 0.0000 21627.0037 -27871.1129 305.6221 -49498.1166 -27704.8837 308.3859 -262.1190 -244.8126 310845.1692 -1.5909 -1.8266 LDB: ============= START OF LOAD BALANCING ============== 73076.7 LDB: ============== END OF LOAD BALANCING =============== 73076.7 LDB: =============== DONE WITH MIGRATION ================ 73076.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73077.1 LDB: Largest compute 754 load 0.039658 is 13.4% of average load 0.296736 LDB: Average compute 0.010191 is 3.4% of average load 0.296736 LDB: TIME 73077.1 LOAD: AVG 0.296736 MAX 0.317291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73077.1 LOAD: AVG 0.296736 MAX 0.317291 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73077.1 LOAD: AVG 0.296736 MAX 0.312955 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73077.1 LDB: =============== DONE WITH MIGRATION ================ 73077.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49589500 314.761 52.4754 -255.324 52.4754 -29.3133 -38.8833 -255.324 -38.8833 70.2696 GPRESSURE: 49589500 180.141 163.842 -181.488 6.15872 37.3591 126.019 -52.3876 -146.558 114.63 PRESSAVG: 49589500 -94.2576 -9.85865 2.2309 -9.85865 58.457 -6.63921 2.2309 -6.63921 23.1428 GPRESSAVG: 49589500 -93.9818 -9.81216 2.52731 -9.56717 61.4785 -6.21055 3.49425 -6.10857 22.0976 TIMING: 49589500 CPU: 73077.9, 0.00841623/step Wall: 73077.9, 0.00841623/step, 0.959684 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49589500 1780.1561 10429.2165 6918.0319 82.7316 -68051.3950 -473.5879 0.0000 0.0000 21750.4409 -27564.4058 307.3665 -49314.8468 -27387.6030 308.0060 118.5726 110.7098 310870.5883 -4.2193 -3.4686 WRITING COORDINATES TO DCD FILE AT STEP 49590000 WRITING COORDINATES TO RESTART FILE AT STEP 49590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49590000 617.196 -36.2914 263.984 -36.2914 1096.69 133.544 263.984 133.544 602.732 GPRESSURE: 49590000 729.408 -23.3787 234.481 -111.729 1135.94 74.933 371.178 103.09 546.532 PRESSAVG: 49590000 -25.2215 11.6276 -14.8573 11.6276 119.745 35.235 -14.8573 35.235 10.6269 GPRESSAVG: 49590000 -25.523 12.1556 -15.5372 11.0779 120.214 35.5694 -15.1206 33.1487 9.1878 TIMING: 49590000 CPU: 73082.1, 0.00846457/step Wall: 73082.1, 0.00846457/step, 0.964021 hours remaining, 3852.597656 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: 49590000 1920.8102 10359.6450 6889.5092 91.0301 -67982.8722 -219.0185 0.0000 0.0000 22018.2136 -26922.6826 311.1505 -48940.8962 -26741.5869 310.1016 772.2061 803.9610 310496.4013 35.0500 34.6264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49590000 PRESSURE: 49590500 -391.44 405.266 -311.721 405.266 -442.234 246.98 -311.721 246.98 -675.749 GPRESSURE: 49590500 -286.26 262.861 -412.887 107.244 -442.832 208.841 -196.47 182.15 -693.779 PRESSAVG: 49590500 -24.2578 -11.1391 -43.1291 -11.1391 -0.600651 27.4998 -43.1291 27.4998 2.07324 GPRESSAVG: 49590500 -24.9207 -12.0626 -42.5186 -11.3871 -1.61638 27.9245 -40.9666 28.2746 3.57311 TIMING: 49590500 CPU: 73086.3, 0.00845771/step Wall: 73086.3, 0.00845771/step, 0.962065 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49590500 1938.5517 10316.7750 6827.7380 86.5392 -67550.9198 -869.3023 0.0000 0.0000 22113.3110 -27137.3071 312.4944 -49250.6181 -26966.8621 311.5914 -503.1410 -474.2905 312119.4321 -7.5951 -7.6547 LDB: ============= START OF LOAD BALANCING ============== 73090.2 LDB: ============== END OF LOAD BALANCING =============== 73090.2 LDB: =============== DONE WITH MIGRATION ================ 73090.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73090.6 LDB: Largest compute 143 load 0.038943 is 13.1% of average load 0.298037 LDB: Average compute 0.010200 is 3.4% of average load 0.298037 LDB: TIME 73090.6 LOAD: AVG 0.298037 MAX 0.319543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73090.6 LOAD: AVG 0.298037 MAX 0.319543 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73090.6 LOAD: AVG 0.298037 MAX 0.314332 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73090.6 LDB: =============== DONE WITH MIGRATION ================ 73090.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49591000 70.9522 159.515 -518.283 159.515 -482.104 95.5085 -518.283 95.5085 -439.113 GPRESSURE: 49591000 42.7696 357.98 -346.915 248.721 -422.17 269.269 -327.589 219.306 -453.711 PRESSAVG: 49591000 -22.8085 67.9188 -62.2126 67.9188 42.5624 61.5324 -62.2126 61.5324 -20.4411 GPRESSAVG: 49591000 -24.6099 68.2637 -62.7339 69.636 43.3023 61.8845 -64.9681 63.1846 -20.3538 TIMING: 49591000 CPU: 73090.5, 0.0083963/step Wall: 73090.5, 0.0083963/step, 0.953912 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49591000 1873.1227 10315.2150 6873.1787 81.6388 -67709.6890 -638.9245 0.0000 0.0000 21955.6316 -27249.8267 310.2661 -49205.4583 -27079.2015 310.2995 -283.4213 -277.7038 312879.6973 -0.2290 -0.5538 PRESSURE: 49591500 26.1349 117.392 -11.9217 117.392 467.646 -85.7312 -11.9217 -85.7312 -617.247 GPRESSURE: 49591500 -15.1654 133.607 -103.088 144.311 444.746 -195.019 -32.2203 57.3513 -447.299 PRESSAVG: 49591500 -7.20056 32.5583 6.46972 32.5583 -9.35542 -29.4438 6.46972 -29.4438 1.69336 GPRESSAVG: 49591500 -5.98427 32.9234 7.82226 33.0809 -7.88412 -30.2136 5.92398 -32.5912 1.50603 TIMING: 49591500 CPU: 73094.7, 0.00838023/step Wall: 73094.7, 0.00838023/step, 0.950923 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49591500 1879.5800 10367.8001 6856.6288 89.8238 -67786.2828 -550.7994 0.0000 0.0000 21904.9664 -27238.2831 309.5501 -49143.2495 -27073.4854 310.2960 -41.1554 -5.9059 312107.4628 -4.9542 -4.1208 PRESSURE: 49592000 -149.463 -259.023 23.5383 -259.023 194.515 22.8972 23.5383 22.8972 -378.99 GPRESSURE: 49592000 -205.83 -206.821 -139.912 -230.196 271.108 -56.616 -49.4662 -7.79501 -410.836 PRESSAVG: 49592000 -27.0682 35.4644 19.2554 35.4644 -4.58028 43.6641 19.2554 43.6641 4.20847 GPRESSAVG: 49592000 -27.2598 37.1032 20.9952 33.7055 -4.34578 45.741 19.877 42.7994 3.70657 TIMING: 49592000 CPU: 73098.9, 0.00847566/step Wall: 73098.9, 0.00847566/step, 0.960575 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49592000 1851.2439 10306.2341 6873.2497 79.9782 -67869.4951 -578.5515 0.0000 0.0000 22085.1305 -27252.2102 312.0961 -49337.3407 -27081.8936 309.8026 -111.3125 -115.1863 311884.3225 -9.1467 -9.2997 LDB: ============= START OF LOAD BALANCING ============== 73103.7 LDB: ============== END OF LOAD BALANCING =============== 73103.7 LDB: =============== DONE WITH MIGRATION ================ 73103.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73104 LDB: Largest compute 3187 load 0.037713 is 12.7% of average load 0.297054 LDB: Average compute 0.010183 is 3.4% of average load 0.297054 LDB: TIME 73104.1 LOAD: AVG 0.297054 MAX 0.320443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73104.1 LOAD: AVG 0.297054 MAX 0.320443 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73104.1 LOAD: AVG 0.297054 MAX 0.313198 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73104.1 LDB: =============== DONE WITH MIGRATION ================ 73104.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49592500 37.1607 63.7135 31.278 63.7135 -18.7731 -482.246 31.278 -482.246 -315.91 GPRESSURE: 49592500 77.6188 147.606 111.324 34.094 44.1272 -383.37 -181.698 -367.731 -355.488 PRESSAVG: 49592500 18.4716 10.9426 -42.1927 10.9426 32.7064 -20.117 -42.1927 -20.117 -28.3347 GPRESSAVG: 49592500 17.9252 10.5199 -43.7131 10.6334 30.7768 -20.4296 -42.3658 -22.1663 -24.5457 TIMING: 49592500 CPU: 73103.2, 0.00846408/step Wall: 73103.2, 0.00846408/step, 0.958087 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49592500 1860.6347 10497.7447 6805.0372 87.5781 -68203.5606 -435.2987 0.0000 0.0000 22085.1967 -27302.6678 312.0971 -49387.8645 -27129.4986 309.6077 -99.1742 -77.9141 310754.2878 7.6145 8.0521 PRESSURE: 49593000 -360.506 255.953 -171.779 255.953 -363.277 -81.2787 -171.779 -81.2787 -911.925 GPRESSURE: 49593000 -392.791 471.43 -133.142 249.275 -310.457 -17.9597 -138.984 -82.9855 -905.434 PRESSAVG: 49593000 29.0585 35.9963 -34.4495 35.9963 -58.218 10.8115 -34.4495 10.8115 -14.2413 GPRESSAVG: 49593000 31.1168 36.1271 -34.3693 36.4352 -57.968 9.61274 -33.2674 12.2544 -14.9293 TIMING: 49593000 CPU: 73107.4, 0.00845346/step Wall: 73107.4, 0.00845346/step, 0.95571 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49593000 1946.4933 10468.5818 6756.3716 90.6849 -67754.2904 -735.3457 0.0000 0.0000 21883.1930 -27344.3114 309.2425 -49227.5044 -27171.5065 309.5422 -545.2361 -536.2273 311940.6171 -14.4670 -13.9268 PRESSURE: 49593500 -224.753 130.705 9.88453 130.705 544.76 -208.749 9.88453 -208.749 -541.073 GPRESSURE: 49593500 -358.879 183.66 -139.378 75.9235 509.612 -236.617 -98.8435 -59.1591 -312.306 PRESSAVG: 49593500 -21.6344 18.5038 11.0211 18.5038 24.1666 -0.777037 11.0211 -0.777037 -0.407991 GPRESSAVG: 49593500 -21.0691 17.0632 11.2014 18.4032 25.0043 -0.766647 9.73404 -1.85004 -3.56411 TIMING: 49593500 CPU: 73111.6, 0.00846655/step Wall: 73111.6, 0.00846655/step, 0.956015 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49593500 1880.1762 10227.3590 6883.5355 83.3234 -67700.6503 -629.9317 0.0000 0.0000 22060.8738 -27195.3141 311.7533 -49256.1879 -27013.4512 310.5547 -73.6886 -53.8577 310927.9328 0.7081 0.1237 LDB: ============= START OF LOAD BALANCING ============== 73117.2 LDB: ============== END OF LOAD BALANCING =============== 73117.2 LDB: =============== DONE WITH MIGRATION ================ 73117.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73117.6 LDB: Largest compute 1888 load 0.040083 is 13.5% of average load 0.296737 LDB: Average compute 0.010177 is 3.4% of average load 0.296737 LDB: TIME 73117.6 LOAD: AVG 0.296737 MAX 0.323638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73117.6 LOAD: AVG 0.296737 MAX 0.323638 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73117.6 LOAD: AVG 0.296737 MAX 0.312935 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73117.6 LDB: =============== DONE WITH MIGRATION ================ 73117.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49594000 800.443 -363.33 236.303 -363.33 146.708 52.0711 236.303 52.0711 397.006 GPRESSURE: 49594000 881.542 -202.421 269.979 -228.866 183.39 -69.0361 152.059 -52.9051 355.334 PRESSAVG: 49594000 9.29519 15.5201 -43.7029 15.5201 -7.41599 -52.7317 -43.7029 -52.7317 17.2877 GPRESSAVG: 49594000 9.19905 14.9982 -43.4643 11.6236 -6.70335 -52.8256 -43.479 -54.5658 15.9175 TIMING: 49594000 CPU: 73115.9, 0.00843182/step Wall: 73115.9, 0.00843182/step, 0.950922 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49594000 1876.6129 10273.4418 6801.7940 84.8057 -67830.3960 -444.6815 0.0000 0.0000 22126.1747 -27112.2484 312.6761 -49238.4231 -26936.8177 310.6539 448.0525 473.4221 311588.8238 6.3890 6.1377 PRESSURE: 49594500 143.818 -16.2865 -89.6031 -16.2865 -124.327 69.3382 -89.6031 69.3382 -679.432 GPRESSURE: 49594500 72.9939 73.9284 34.4473 -52.7398 -110.015 41.6739 108.164 86.4581 -515.891 PRESSAVG: 49594500 112.174 23.7008 -68.8323 23.7008 -31.462 11.051 -68.8323 11.051 -6.34319 GPRESSAVG: 49594500 112.728 23.8936 -68.8243 23.5301 -30.6665 12.5784 -67.8978 10.8932 -5.01534 TIMING: 49594500 CPU: 73120, 0.00838664/step Wall: 73120, 0.00838664/step, 0.944662 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49594500 1918.0664 10413.3980 6856.0595 87.1323 -67734.7897 -571.5910 0.0000 0.0000 22066.5201 -26965.2042 311.8331 -49031.7244 -26789.4732 310.9498 -219.9804 -184.3040 310920.7617 24.7897 25.6822 WRITING COORDINATES TO DCD FILE AT STEP 49595000 WRITING COORDINATES TO RESTART FILE AT STEP 49595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49595000 -288.124 29.7857 -370.66 29.7857 16.7152 -42.2663 -370.66 -42.2663 52.6709 GPRESSURE: 49595000 -232.367 -120.262 -449.123 14.4293 73.2272 28.3415 -232.614 89.0807 36.3478 PRESSAVG: 49595000 -78.6174 58.1284 -19.5872 58.1284 40.6191 -30.8293 -19.5872 -30.8293 -36.38 GPRESSAVG: 49595000 -78.5383 55.5817 -21.593 58.7389 40.6574 -29.1154 -19.7673 -30.1565 -35.421 TIMING: 49595000 CPU: 73124.3, 0.00842612/step Wall: 73124.3, 0.00842613/step, 0.947939 hours remaining, 3852.597656 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: 49595000 1889.8872 10341.1952 6880.2345 77.8570 -67772.0126 -414.7507 0.0000 0.0000 21854.7146 -27142.8750 308.8400 -48997.5895 -26968.9806 311.8212 -72.9127 -40.9308 311929.1998 -24.7928 -24.4339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49595000 PRESSURE: 49595500 -92.5223 41.1238 -172.354 41.1238 305.342 -236.642 -172.354 -236.642 -199.717 GPRESSURE: 49595500 2.90917 118.615 -84.4746 82.8433 210.4 -154.787 45.2314 -261.236 -121.849 PRESSAVG: 49595500 -25.5921 1.78971 -40.7139 1.78971 48.6592 -32.0452 -40.7139 -32.0452 -19.1795 GPRESSAVG: 49595500 -26.4547 2.40319 -40.6019 1.40548 49.3216 -32.1331 -40.4119 -33.7745 -17.3907 TIMING: 49595500 CPU: 73128.4, 0.00836094/step Wall: 73128.4, 0.00836094/step, 0.939445 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49595500 1922.1627 10302.3323 6897.5150 79.6277 -67566.5723 -584.3619 0.0000 0.0000 21994.6155 -26954.6811 310.8170 -48949.2965 -26782.2686 310.9017 4.3677 30.4866 311207.1588 1.2959 1.8254 LDB: ============= START OF LOAD BALANCING ============== 73130.7 LDB: ============== END OF LOAD BALANCING =============== 73130.7 LDB: =============== DONE WITH MIGRATION ================ 73130.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73131 LDB: Largest compute 3189 load 0.038515 is 13.0% of average load 0.296617 LDB: Average compute 0.010191 is 3.4% of average load 0.296617 LDB: TIME 73131 LOAD: AVG 0.296617 MAX 0.322282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73131 LOAD: AVG 0.296617 MAX 0.322282 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73131 LOAD: AVG 0.296617 MAX 0.312872 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73131 LDB: =============== DONE WITH MIGRATION ================ 73131 Info: useSync: 1 useProxySync: 0 PRESSURE: 49596000 -213.971 128.458 -104.734 128.458 70.751 -498.73 -104.734 -498.73 175.361 GPRESSURE: 49596000 -118.561 72.3531 -88.4661 230.693 156.921 -352.082 -139.108 -219.917 58.9745 PRESSAVG: 49596000 -19.6935 47.4067 -30.6582 47.4067 31.1188 -54.733 -30.6582 -54.733 10.0539 GPRESSAVG: 49596000 -19.6614 45.825 -30.066 47.2978 30.3286 -54.2401 -31.577 -54.8313 10.7993 TIMING: 49596000 CPU: 73132.6, 0.00836076/step Wall: 73132.6, 0.00836076/step, 0.938263 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49596000 1862.5508 10418.9971 6869.8436 89.8156 -67778.5099 -680.6620 0.0000 0.0000 22038.1875 -27179.7773 311.4328 -49217.9647 -27014.3540 310.5096 10.7138 32.4448 311482.6102 7.1597 7.1555 PRESSURE: 49596500 -296.503 -107.294 261.559 -107.294 230.167 265.101 261.559 265.101 -169.677 GPRESSURE: 49596500 -390.943 90.7959 307.826 94.1513 311.63 197.751 200.141 188.959 -127.123 PRESSAVG: 49596500 -93.6519 25.5248 15.878 25.5248 114.728 8.82353 15.878 8.82353 12.5707 GPRESSAVG: 49596500 -91.7068 25.4863 13.4549 25.1267 113.564 8.69876 17.8516 7.94743 12.2214 TIMING: 49596500 CPU: 73136.8, 0.00837924/step Wall: 73136.8, 0.00837924/step, 0.939173 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49596500 1944.2647 10251.3345 6843.4045 79.3524 -67708.0762 -637.6754 0.0000 0.0000 22102.7542 -27124.6412 312.3452 -49227.3954 -26952.7584 310.3841 -78.6710 -68.8120 312247.9795 11.2155 11.3595 PRESSURE: 49597000 11.462 339.797 -253.355 339.797 -405.604 -65.5328 -253.355 -65.5328 562.624 GPRESSURE: 49597000 -5.05514 388.274 -213.194 632.011 -240.544 17.0104 -111.173 -199.071 515.732 PRESSAVG: 49597000 -30.7042 52.5351 20.9004 52.5351 2.5829 35.3805 20.9004 35.3805 5.02074 GPRESSAVG: 49597000 -29.8738 52.6513 21.5338 52.5633 2.85876 36.5256 20.5934 33.4393 3.05869 TIMING: 49597000 CPU: 73141, 0.00840132/step Wall: 73141, 0.00840132/step, 0.940481 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49597000 1867.1094 10337.4558 6856.8370 88.8647 -67775.1733 -553.0196 0.0000 0.0000 22051.1458 -27126.7804 311.6159 -49177.9261 -26957.4945 311.3140 56.1607 90.0444 312117.8110 -7.7002 -7.9854 LDB: ============= START OF LOAD BALANCING ============== 73144.1 LDB: ============== END OF LOAD BALANCING =============== 73144.1 LDB: =============== DONE WITH MIGRATION ================ 73144.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73144.4 LDB: Largest compute 3189 load 0.039687 is 13.3% of average load 0.297285 LDB: Average compute 0.010197 is 3.4% of average load 0.297285 LDB: TIME 73144.4 LOAD: AVG 0.297285 MAX 0.323433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73144.4 LOAD: AVG 0.297285 MAX 0.323433 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73144.4 LOAD: AVG 0.297285 MAX 0.313487 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73144.4 LDB: =============== DONE WITH MIGRATION ================ 73144.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49597500 -148.616 239.668 340.251 239.668 -52.1224 489.771 340.251 489.771 -334.665 GPRESSURE: 49597500 -221.162 43.9216 220.547 234.825 97.0983 627.512 489.05 257.094 -335.127 PRESSAVG: 49597500 -23.6185 59.3794 -33.5134 59.3794 35.9675 -15.8667 -33.5134 -15.8667 -17.3032 GPRESSAVG: 49597500 -23.6749 59.8973 -32.9531 60.6835 34.7824 -15.3879 -31.4347 -14.3112 -16.101 TIMING: 49597500 CPU: 73145.2, 0.00841201/step Wall: 73145.2, 0.00841202/step, 0.94051 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49597500 1933.1739 10307.0914 6833.7292 73.0633 -67529.4017 -593.0775 0.0000 0.0000 21916.4323 -27058.9891 309.7122 -48975.4214 -26887.9387 311.2748 -178.4678 -153.0637 312118.4054 -1.6514 -1.6645 PRESSURE: 49598000 126.791 111.796 411.705 111.796 -364.017 -257.159 411.705 -257.159 196.582 GPRESSURE: 49598000 62.6165 146.587 395.419 135.878 -185.613 -35.7976 192.206 -414.656 112.683 PRESSAVG: 49598000 40.2285 -1.5653 -46.3256 -1.5653 8.05589 36.3347 -46.3256 36.3347 -22.777 GPRESSAVG: 49598000 40.1174 -2.64034 -47.4128 1.30115 9.78442 36.2494 -47.2444 37.8988 -22.8062 TIMING: 49598000 CPU: 73149.4, 0.008376/step Wall: 73149.4, 0.008376/step, 0.93532 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49598000 1949.3645 10353.1944 6803.1332 81.9727 -67890.6771 -518.9514 0.0000 0.0000 22002.0477 -27219.9160 310.9220 -49221.9637 -27046.5906 310.6255 -13.5480 -3.4382 312415.1081 8.5025 9.0319 PRESSURE: 49598500 99.7809 -178.568 319.71 -178.568 -9.52743 79.7463 319.71 79.7463 264.379 GPRESSURE: 49598500 55.0025 -156.081 171.463 -176.739 49.1007 113.737 420.204 -18.5987 282.668 PRESSAVG: 49598500 24.3011 28.7585 38.7777 28.7585 -24.5832 20.4578 38.7777 20.4578 0.393849 GPRESSAVG: 49598500 22.6107 29.9443 40.3232 28.3613 -24.3489 20.3629 38.7098 21.957 0.458153 TIMING: 49598500 CPU: 73153.6, 0.0083854/step Wall: 73153.6, 0.0083854/step, 0.935205 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49598500 1828.6654 10374.6867 6885.5701 75.1545 -67670.0955 -656.2162 0.0000 0.0000 22072.5341 -27089.7009 311.9181 -49162.2350 -26921.3335 310.2028 118.2108 128.9239 309364.9069 0.0372 -0.4267 LDB: ============= START OF LOAD BALANCING ============== 73157.5 LDB: ============== END OF LOAD BALANCING =============== 73157.5 LDB: =============== DONE WITH MIGRATION ================ 73157.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73157.8 LDB: Largest compute 3186 load 0.036805 is 12.4% of average load 0.297037 LDB: Average compute 0.010187 is 3.4% of average load 0.297037 LDB: TIME 73157.8 LOAD: AVG 0.297037 MAX 0.319272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73157.9 LOAD: AVG 0.297037 MAX 0.319272 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73157.9 LOAD: AVG 0.297037 MAX 0.313167 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73157.9 LDB: =============== DONE WITH MIGRATION ================ 73157.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49599000 312.535 36.4429 178.931 36.4429 -99.8215 351.067 178.931 351.067 -441.344 GPRESSURE: 49599000 255.763 75.7134 332.014 129.61 -0.582974 265.667 143.07 219.723 -372.866 PRESSAVG: 49599000 39.8991 52.2514 45.7768 52.2514 -19.2465 12.6132 45.7768 12.6132 14.7867 GPRESSAVG: 49599000 39.8037 52.641 46.2299 52.7239 -18.4248 12.8272 43.092 14.08 15.6985 TIMING: 49599000 CPU: 73157.8, 0.00840888/step Wall: 73157.8, 0.00840888/step, 0.936656 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49599000 1900.1108 10405.7097 6834.4284 78.9816 -67572.6440 -775.4062 0.0000 0.0000 21863.2990 -27265.5207 308.9613 -49128.8197 -27089.9339 311.2557 -76.2102 -39.2287 310892.7630 11.8131 12.3591 PRESSURE: 49599500 -505.406 319.892 47.423 319.892 -40.959 -78.9395 47.423 -78.9395 -540.218 GPRESSURE: 49599500 -495.903 77.9148 134.755 485.085 -30.1968 -287.979 6.3418 37.8862 -509.71 PRESSAVG: 49599500 45.2144 58.8045 24.3698 58.8045 -17.6629 -80.3056 24.3698 -80.3056 2.7912 GPRESSAVG: 49599500 45.0509 58.5081 24.8193 59.4835 -17.2457 -82.1758 23.2351 -81.7709 3.6057 TIMING: 49599500 CPU: 73162, 0.00836198/step Wall: 73162, 0.00836198/step, 0.93027 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49599500 1864.0420 10383.0773 6801.2867 80.5569 -67781.0145 -758.9251 0.0000 0.0000 22215.8536 -27195.1230 313.9434 -49410.9767 -27022.2718 310.2169 -362.1942 -345.2699 309957.2955 10.1142 10.4703 WRITING COORDINATES TO DCD FILE AT STEP 49600000 WRITING COORDINATES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600000 -597.165 145.177 -376.747 145.177 13.0218 -426.117 -376.747 -426.117 697.033 GPRESSURE: 49600000 -418.418 125.813 -403.609 375.187 -72.927 -400.624 -229.968 -408.556 709.454 PRESSAVG: 49600000 44.6032 20.4284 31.9346 20.4284 -3.91587 -62.7746 31.9346 -62.7746 11.0994 GPRESSAVG: 49600000 46.0753 19.1346 32.2036 20.7935 -2.0579 -63.015 31.7643 -63.2696 8.90978 TIMING: 49600000 CPU: 73166.2, 0.00846192/step Wall: 73166.2, 0.00846192/step, 0.940214 hours remaining, 3852.597656 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: 49600000 1873.4473 10433.0347 6824.3898 87.9875 -67680.1721 -731.3874 0.0000 0.0000 21795.9354 -27396.7648 308.0094 -49192.7003 -27208.4901 309.8045 37.6299 72.7032 310496.4865 17.2622 17.6424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49600000 LDB: ============= START OF LOAD BALANCING ============== 73171.1 LDB: ============== END OF LOAD BALANCING =============== 73171.1 LDB: =============== DONE WITH MIGRATION ================ 73171.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73171.4 LDB: Largest compute 144 load 0.037963 is 12.7% of average load 0.298194 LDB: Average compute 0.010249 is 3.4% of average load 0.298194 LDB: TIME 73171.4 LOAD: AVG 0.298194 MAX 0.32285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73171.4 LOAD: AVG 0.298194 MAX 0.32285 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73171.4 LOAD: AVG 0.298194 MAX 0.313521 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73171.4 LDB: =============== DONE WITH MIGRATION ================ 73171.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49600500 -193.251 241.872 -152.489 241.872 41.1968 -58.3939 -152.489 -58.3939 -163.874 GPRESSURE: 49600500 -176.384 137.474 -131.279 324.677 85.9757 -67.11 -366.09 -293.999 -131.66 PRESSAVG: 49600500 62.2652 83.5268 -25.4587 83.5268 -21.1394 -13.2407 -25.4587 -13.2407 6.98688 GPRESSAVG: 49600500 62.667 83.7751 -25.534 83.0232 -23.0457 -11.0384 -23.1557 -14.4255 8.87756 TIMING: 49600500 CPU: 73170.5, 0.00857638/step Wall: 73170.5, 0.00857638/step, 0.95174 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49600500 1890.7297 10371.5123 6741.9445 83.4366 -67807.2913 -711.3612 0.0000 0.0000 22045.2102 -27385.8193 311.5320 -49431.0294 -27208.8704 310.0071 -105.3095 -74.0228 310024.0971 16.0376 16.1663 PRESSURE: 49601000 674.601 15.3726 -174.681 15.3726 16.1065 164.693 -174.681 164.693 306.417 GPRESSURE: 49601000 574.001 50.4239 -341.627 -79.444 177.288 185.482 -137.169 195.494 268.626 PRESSAVG: 49601000 -8.75796 55.3326 -34.1772 55.3326 -58.1596 -46.6274 -34.1772 -46.6274 2.59177 GPRESSAVG: 49601000 -10.0264 55.0731 -34.1832 55.1378 -57.3988 -47.6082 -34.6918 -46.9459 2.03315 TIMING: 49601000 CPU: 73174.7, 0.0084425/step Wall: 73174.7, 0.0084425/step, 0.93571 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49601000 1808.8287 10297.0513 6815.8208 86.9095 -67691.9360 -713.4703 0.0000 0.0000 22010.0414 -27386.7545 311.0350 -49396.7959 -27204.8836 310.2238 332.3749 339.9716 310364.0329 -21.4419 -21.7973 PRESSURE: 49601500 702.945 -117.616 -44.1107 -117.616 -83.4401 -360.127 -44.1107 -360.127 441.471 GPRESSURE: 49601500 621.682 -160.571 -82.0923 -10.6923 16.2635 -337.541 -20.7689 -406.88 465.076 PRESSAVG: 49601500 42.3708 50.588 -10.071 50.588 -61.8094 -45.4996 -10.071 -45.4996 7.22698 GPRESSAVG: 49601500 42.0335 51.5972 -8.83028 53.1438 -63.7023 -45.5433 -13.2159 -42.2971 7.31207 TIMING: 49601500 CPU: 73178.9, 0.00843292/step Wall: 73178.9, 0.00843292/step, 0.933478 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49601500 1826.4575 10316.2175 6846.2330 87.7156 -67642.6467 -776.2794 0.0000 0.0000 21739.2135 -27603.0891 307.2078 -49342.3026 -27435.6929 308.0384 353.6587 367.6740 311328.3594 -4.0705 -4.7856 LDB: ============= START OF LOAD BALANCING ============== 73184.5 LDB: ============== END OF LOAD BALANCING =============== 73184.5 LDB: =============== DONE WITH MIGRATION ================ 73184.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73184.9 LDB: Largest compute 3187 load 0.038517 is 12.9% of average load 0.298599 LDB: Average compute 0.010207 is 3.4% of average load 0.298599 LDB: TIME 73184.9 LOAD: AVG 0.298599 MAX 0.325388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73184.9 LOAD: AVG 0.298599 MAX 0.325388 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73184.9 LOAD: AVG 0.298599 MAX 0.314937 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73184.9 LDB: =============== DONE WITH MIGRATION ================ 73184.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49602000 -194.828 109.02 -161.322 109.02 -158.434 -37.3539 -161.322 -37.3539 507.333 GPRESSURE: 49602000 -70.9522 99.0666 -89.1481 320.042 -96.4483 -131.198 -384.954 155.295 371.872 PRESSAVG: 49602000 2.42709 8.48935 -82.0823 8.48935 10.0213 -11.4887 -82.0823 -11.4887 -18.903 GPRESSAVG: 49602000 2.13799 7.73819 -82.8129 7.66717 10.9085 -11.0878 -79.5008 -11.3084 -19.2353 TIMING: 49602000 CPU: 73183.2, 0.00845517/step Wall: 73183.2, 0.00845517/step, 0.934766 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49602000 1864.1842 10359.5182 6870.1337 80.1314 -67592.5694 -681.2850 0.0000 0.0000 22029.1181 -27070.7688 311.3046 -49099.8869 -26898.6785 310.5938 51.3571 68.1571 310795.2357 -2.1515 -2.0629 PRESSURE: 49602500 59.4731 -122.663 -194.369 -122.663 150.417 -35.4983 -194.369 -35.4983 183.026 GPRESSURE: 49602500 76.6988 -42.5572 -124.736 -62.4365 124.919 -101.532 -127.344 90.3474 268.356 PRESSAVG: 49602500 -37.7013 36.3379 12.187 36.3379 3.31938 -33.6328 12.187 -33.6328 -17.6826 GPRESSAVG: 49602500 -39.4501 37.002 11.8237 37.8135 4.48372 -33.6293 9.10811 -35.0108 -16.6822 TIMING: 49602500 CPU: 73187.4, 0.00838103/step Wall: 73187.4, 0.00838103/step, 0.925406 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49602500 1847.3806 10337.3371 6904.5697 77.2016 -67424.1256 -746.5673 0.0000 0.0000 22043.1585 -26961.0453 311.5030 -49004.2039 -26789.7363 312.1465 130.9720 156.6577 311181.7885 -17.3548 -17.2162 PRESSURE: 49603000 -393.046 181.499 139.791 181.499 -181.328 -164.036 139.791 -164.036 -61.7974 GPRESSURE: 49603000 -281.58 14.9257 152.718 183.643 -154.185 -214.745 104.473 55.962 -153.01 PRESSAVG: 49603000 -4.15973 -3.93348 -78.0917 -3.93348 -14.142 34.9853 -78.0917 34.9853 23.9375 GPRESSAVG: 49603000 -1.74116 -5.15602 -77.8488 -4.1226 -14.2403 36.6983 -79.5287 33.2741 21.8483 TIMING: 49603000 CPU: 73191.6, 0.00843068/step Wall: 73191.6, 0.00843068/step, 0.929717 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49603000 1929.1865 10418.3120 6880.3377 84.9838 -67513.2715 -800.3105 0.0000 0.0000 21940.8517 -27059.9103 310.0573 -49000.7620 -26899.8105 311.2304 -212.0574 -196.2579 310257.1769 1.8786 1.9556 PRESSURE: 49603500 146.018 -364.543 -399.821 -364.543 691.52 -362.235 -399.821 -362.235 754.358 GPRESSURE: 49603500 287.633 -396.584 -398.734 -376.496 568.277 -513.983 -338.741 -363.581 832.108 PRESSAVG: 49603500 81.855 -37.3866 -46.7578 -37.3866 -17.237 -67.3068 -46.7578 -67.3068 -14.8655 GPRESSAVG: 49603500 81.2871 -39.0127 -45.1943 -38.1178 -18.1036 -68.6378 -46.849 -67.7944 -14.4624 TIMING: 49603500 CPU: 73195.8, 0.00845851/step Wall: 73195.8, 0.0084585/step, 0.93161 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49603500 1816.3712 10186.2898 6826.6948 79.7638 -67643.5359 -603.1494 0.0000 0.0000 22033.1519 -27304.4138 311.3616 -49337.5657 -27129.5993 310.9117 530.6320 562.6728 309601.2866 16.5841 16.2404 LDB: ============= START OF LOAD BALANCING ============== 73198 LDB: ============== END OF LOAD BALANCING =============== 73198 LDB: =============== DONE WITH MIGRATION ================ 73198 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73198.4 LDB: Largest compute 3190 load 0.038324 is 12.9% of average load 0.297484 LDB: Average compute 0.010251 is 3.4% of average load 0.297484 LDB: TIME 73198.4 LOAD: AVG 0.297484 MAX 0.322852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73198.4 LOAD: AVG 0.297484 MAX 0.322852 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73198.4 LOAD: AVG 0.297484 MAX 0.313172 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73198.4 LDB: =============== DONE WITH MIGRATION ================ 73198.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49604000 -82.7652 139.253 -236.141 139.253 338.026 135.323 -236.141 135.323 324.454 GPRESSURE: 49604000 6.95314 228.053 -67.1542 -36.3219 305.525 158.759 -250.133 11.441 239.996 PRESSAVG: 49604000 22.6634 1.73143 4.9738 1.73143 16.0082 -52.3112 4.9738 -52.3112 -9.93243 GPRESSAVG: 49604000 21.7171 1.14163 5.60126 2.78496 14.9531 -51.2863 7.73992 -49.9336 -11.6802 TIMING: 49604000 CPU: 73200, 0.00849656/step Wall: 73200, 0.00849656/step, 0.934621 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49604000 1940.6269 10356.5225 6876.2407 71.4416 -68045.0140 -512.8467 0.0000 0.0000 22034.6508 -27278.3783 311.3828 -49313.0291 -27113.8004 310.2451 193.2384 184.1579 309535.5771 9.5797 8.3300 PRESSURE: 49604500 -873.378 -10.2473 159.894 -10.2473 166.817 408.522 159.894 408.522 -30.3905 GPRESSURE: 49604500 -801.08 -152.962 161.164 88.8141 178.318 311.825 97.2103 347.213 -48.6312 PRESSAVG: 49604500 26.2894 4.25088 -40.2915 4.25088 -3.98486 32.8225 -40.2915 32.8225 7.41817 GPRESSAVG: 49604500 26.7478 5.3714 -40.4185 2.04115 -6.41979 33.3648 -43.6483 33.1001 8.2828 TIMING: 49604500 CPU: 73204.3, 0.00846632/step Wall: 73204.3, 0.00846632/step, 0.930119 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49604500 1832.9022 10445.4539 6917.2990 76.8637 -67606.6267 -700.4300 0.0000 0.0000 21550.9650 -27483.5728 304.5476 -49034.5378 -27311.3161 309.3005 -245.6504 -223.7975 310599.5329 9.9076 9.5369 WRITING COORDINATES TO DCD FILE AT STEP 49605000 WRITING COORDINATES TO RESTART FILE AT STEP 49605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49605000 -17.2774 357.266 -173.88 357.266 214.099 -300.007 -173.88 -300.007 263.745 GPRESSURE: 49605000 21.0353 411.64 -247.301 44.326 143.171 -305.357 -211.996 -141.907 386.413 PRESSAVG: 49605000 17.6395 20.7141 -43.3543 20.7141 14.5792 -0.69219 -43.3543 -0.69219 -20.7406 GPRESSAVG: 49605000 17.555 19.4536 -43.1211 22.8605 14.9426 0.161144 -41.8274 -0.886321 -21.0885 TIMING: 49605000 CPU: 73208.6, 0.00854545/step Wall: 73208.6, 0.00854545/step, 0.937626 hours remaining, 3852.597656 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: 49605000 1873.1308 10349.1827 6896.5527 78.0426 -67593.7485 -634.5796 0.0000 0.0000 21845.0178 -27186.4015 308.7030 -49031.4193 -27015.6770 310.2740 153.5221 183.5397 311063.3493 3.8261 3.8031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49605000 LDB: ============= START OF LOAD BALANCING ============== 73211.6 LDB: ============== END OF LOAD BALANCING =============== 73211.6 LDB: =============== DONE WITH MIGRATION ================ 73211.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73212 LDB: Largest compute 2936 load 0.037876 is 12.7% of average load 0.297189 LDB: Average compute 0.010188 is 3.4% of average load 0.297189 LDB: TIME 73212 LOAD: AVG 0.297189 MAX 0.322623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73212 LOAD: AVG 0.297189 MAX 0.322623 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73212 LOAD: AVG 0.297189 MAX 0.31331 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73212 LDB: =============== DONE WITH MIGRATION ================ 73212 Info: useSync: 1 useProxySync: 0 PRESSURE: 49605500 207.964 362.568 -213.548 362.568 413.449 -196.389 -213.548 -196.389 569.782 GPRESSURE: 49605500 299.488 199.462 -57.0902 264.975 500.559 -162.836 -1.47961 -254.122 569.895 PRESSAVG: 49605500 -11.61 37.5511 -37.6817 37.5511 -20.3722 -31.2336 -37.6817 -31.2336 -31.7155 GPRESSAVG: 49605500 -11.737 38.2214 -34.8449 36.8568 -19.7961 -30.2121 -38.7702 -28.4106 -30.7088 TIMING: 49605500 CPU: 73212.8, 0.0084178/step Wall: 73212.8, 0.0084178/step, 0.92245 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49605500 1895.8620 10243.9102 6874.1663 83.2516 -67871.8147 -447.3802 0.0000 0.0000 22081.3444 -27140.6604 312.0426 -49222.0048 -26972.2403 310.2525 397.0650 456.6476 310812.2334 -21.2325 -20.7473 PRESSURE: 49606000 -649.558 -74.5149 -171.026 -74.5149 100.396 -501.53 -171.026 -501.53 -452.291 GPRESSURE: 49606000 -623.238 -84.7896 -308.121 -125.405 89.697 -460.688 -298.593 -545.543 -422.635 PRESSAVG: 49606000 -38.0176 64.7907 -22.6252 64.7907 15.1977 -86.1178 -22.6252 -86.1178 -24.5436 GPRESSAVG: 49606000 -37.1893 63.659 -24.4086 67.7423 16.0267 -87.0668 -20.592 -86.0265 -24.4138 TIMING: 49606000 CPU: 73217, 0.00843379/step Wall: 73217, 0.00843379/step, 0.923032 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49606000 1878.6968 10283.9244 6895.7841 94.7743 -67374.9178 -839.1893 0.0000 0.0000 21970.7561 -27090.1715 310.4798 -49060.9276 -26921.9978 311.2648 -333.8176 -318.7253 311219.0745 -15.7878 -15.1922 PRESSURE: 49606500 463.295 87.6905 264.166 87.6905 379.287 -130.756 264.166 -130.756 304.972 GPRESSURE: 49606500 477.238 -20.2267 355.085 143.696 400.703 -257.297 19.0787 -155.748 386.379 PRESSAVG: 49606500 68.6423 58.1456 -39.222 58.1456 -72.2303 -12.7916 -39.222 -12.7916 8.08833 GPRESSAVG: 49606500 67.6011 59.6402 -38.107 58.3172 -74.4854 -14.8517 -41.8516 -13.3857 8.6935 TIMING: 49606500 CPU: 73221.3, 0.00854453/step Wall: 73221.3, 0.00854453/step, 0.933965 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49606500 1874.5880 10212.3304 6825.9838 83.9727 -67648.6382 -589.0645 0.0000 0.0000 21931.0282 -27309.7996 309.9184 -49240.8278 -27136.0788 310.6924 382.5181 421.4396 311312.2336 1.5001 0.6031 LDB: ============= START OF LOAD BALANCING ============== 73225.2 LDB: ============== END OF LOAD BALANCING =============== 73225.2 LDB: =============== DONE WITH MIGRATION ================ 73225.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73225.5 LDB: Largest compute 952 load 0.037650 is 12.7% of average load 0.296719 LDB: Average compute 0.010208 is 3.4% of average load 0.296719 LDB: TIME 73225.5 LOAD: AVG 0.296719 MAX 0.329699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73225.5 LOAD: AVG 0.296719 MAX 0.329699 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73225.5 LOAD: AVG 0.296719 MAX 0.312989 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73225.6 LDB: =============== DONE WITH MIGRATION ================ 73225.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49607000 58.9646 -271.601 -239.078 -271.601 344.182 98.2727 -239.078 98.2727 237.958 GPRESSURE: 49607000 87.4707 38.086 -479.364 -391.086 313.326 93.0026 -105.386 170.464 249.929 PRESSAVG: 49607000 -30.7595 72.6574 20.7148 72.6574 -3.52461 -27.9737 20.7148 -27.9737 -5.65125 GPRESSAVG: 49607000 -30.6394 72.946 20.707 73.7429 -3.41932 -29.2376 21.8014 -26.5277 -6.20162 TIMING: 49607000 CPU: 73225.5, 0.00849233/step Wall: 73225.5, 0.00849232/step, 0.927079 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49607000 1878.3970 10260.0360 6848.7705 65.9565 -67466.6906 -684.3263 0.0000 0.0000 21840.2812 -27257.5756 308.6360 -49097.8568 -27079.7128 310.2614 213.7015 216.9084 311543.7240 -13.3118 -13.4201 PRESSURE: 49607500 227.595 104.627 19.2758 104.627 -244.894 -393.525 19.2758 -393.525 -57.5016 GPRESSURE: 49607500 123.525 106.862 138.85 199.817 -174.254 -236.108 69.3834 -179.387 13.2626 PRESSAVG: 49607500 1.18114 52.4069 -20.9571 52.4069 -33.0747 24.9021 -20.9571 24.9021 1.44184 GPRESSAVG: 49607500 1.52397 49.9426 -21.4039 52.0976 -32.5089 24.1292 -19.8666 24.902 1.23267 TIMING: 49607500 CPU: 73229.7, 0.00838876/step Wall: 73229.7, 0.00838876/step, 0.914608 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49607500 1905.0913 10380.9711 6790.5435 84.8699 -67641.5812 -610.1843 0.0000 0.0000 21954.7959 -27135.4939 310.2543 -49090.2897 -26973.4827 310.3323 -24.9335 -12.4890 311808.4560 -10.1506 -9.9174 PRESSURE: 49608000 -580.448 -49.672 -230.127 -49.672 159.54 -160.342 -230.127 -160.342 -39.8014 GPRESSURE: 49608000 -513.722 -12.162 -135.685 -107.871 53.9089 -56.1392 -235.399 -260.752 52.4675 PRESSAVG: 49608000 12.0908 17.9879 -128.868 17.9879 -36.8075 -40.1929 -128.868 -40.1929 -20.2047 GPRESSAVG: 49608000 12.0365 18.758 -128.734 16.2637 -36.9332 -39.419 -129.425 -42.6957 -21.605 TIMING: 49608000 CPU: 73233.9, 0.00840253/step Wall: 73233.9, 0.00840253/step, 0.914943 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49608000 1889.0615 10317.4065 6825.6316 87.2037 -67619.4328 -598.2992 0.0000 0.0000 21822.8002 -27275.6284 308.3890 -49098.4286 -27105.7575 310.5112 -153.5701 -135.7818 311800.3481 -14.9738 -15.5006 LDB: ============= START OF LOAD BALANCING ============== 73238.6 LDB: ============== END OF LOAD BALANCING =============== 73238.6 LDB: =============== DONE WITH MIGRATION ================ 73238.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73239 LDB: Largest compute 754 load 0.040884 is 13.8% of average load 0.296803 LDB: Average compute 0.010199 is 3.4% of average load 0.296803 LDB: TIME 73239 LOAD: AVG 0.296803 MAX 0.325012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73239 LOAD: AVG 0.296803 MAX 0.325012 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73239 LOAD: AVG 0.296803 MAX 0.313035 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73239 LDB: =============== DONE WITH MIGRATION ================ 73239 Info: useSync: 1 useProxySync: 0 PRESSURE: 49608500 482.545 216.859 595.452 216.859 172.461 -383.821 595.452 -383.821 -116.734 GPRESSURE: 49608500 471.524 35.9599 384.965 270.562 227.297 -297.951 766.404 -445.152 -138.118 PRESSAVG: 49608500 -22.758 36.5212 -36.5293 36.5212 -37.6278 2.21399 -36.5293 2.21399 -8.61106 GPRESSAVG: 49608500 -24.0083 36.1455 -38.1429 35.294 -37.7615 2.14298 -36.1166 5.50595 -10.2211 TIMING: 49608500 CPU: 73238.1, 0.00839663/step Wall: 73238.1, 0.00839663/step, 0.913134 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49608500 1856.7203 10410.1108 6833.0762 80.9934 -67730.6379 -554.9894 0.0000 0.0000 21999.4182 -27105.3083 310.8849 -49104.7265 -26929.3645 310.2429 179.4242 186.9010 311137.3871 -22.9989 -23.9970 PRESSURE: 49609000 -553.011 -66.7346 -95.63 -66.7346 -640.164 -204.267 -95.63 -204.267 -260.549 GPRESSURE: 49609000 -410.352 -112.882 -102.915 77.2766 -679.855 -156.57 -9.85589 -49.9942 -248.926 PRESSAVG: 49609000 -18.1429 28.7288 20.4154 28.7288 -3.47865 21.3317 20.4154 21.3317 10.0179 GPRESSAVG: 49609000 -18.3103 25.4411 21.2702 28.8 -5.32857 19.9497 21.6813 18.2744 11.5056 TIMING: 49609000 CPU: 73242.3, 0.00841119/step Wall: 73242.3, 0.00841119/step, 0.913549 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49609000 1842.7035 10387.6341 6810.5997 82.0768 -67407.2604 -915.8848 0.0000 0.0000 22042.9994 -27157.1316 311.5008 -49200.1311 -26985.8626 310.8763 -484.5747 -446.3777 311702.4946 -3.8679 -4.0444 PRESSURE: 49609500 379.939 47.3592 -284.393 47.3592 162.145 71.6373 -284.393 71.6373 825.629 GPRESSURE: 49609500 386.625 -61.2222 -243.645 65.5957 118.135 -95.6245 -224.666 -62.8042 928.556 PRESSAVG: 49609500 14.6403 95.7856 -71.0893 95.7856 -13.9524 49.7754 -71.0893 49.7754 25.3146 GPRESSAVG: 49609500 16.9848 96.5237 -71.7116 96.4958 -14.3706 46.5514 -71.4705 50.0629 26.0951 TIMING: 49609500 CPU: 73246.5, 0.00845629/step Wall: 73246.5, 0.00845628/step, 0.917272 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49609500 1891.8662 10409.9017 6851.1195 83.9287 -67700.5188 -538.6485 0.0000 0.0000 21946.9877 -27055.3636 310.1440 -49002.3513 -26875.0487 311.2081 455.9044 477.7720 311369.8872 8.6675 9.5698 LDB: ============= START OF LOAD BALANCING ============== 73252.1 LDB: ============== END OF LOAD BALANCING =============== 73252.1 LDB: =============== DONE WITH MIGRATION ================ 73252.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73252.5 LDB: Largest compute 952 load 0.038132 is 12.8% of average load 0.297080 LDB: Average compute 0.010183 is 3.4% of average load 0.297080 LDB: TIME 73252.5 LOAD: AVG 0.29708 MAX 0.327251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73252.5 LOAD: AVG 0.29708 MAX 0.327251 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73252.5 LOAD: AVG 0.29708 MAX 0.312874 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73252.5 LDB: =============== DONE WITH MIGRATION ================ 73252.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49610000 WRITING COORDINATES TO RESTART FILE AT STEP 49610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49610000 269.619 308.071 169.252 308.071 40.3458 -69.6624 169.252 -69.6624 86.1002 GPRESSURE: 49610000 176.661 182.986 147.298 105.052 110.016 2.14877 233.844 -173.819 44.7888 PRESSAVG: 49610000 85.2565 23.5626 -29.0904 23.5626 -65.8752 6.24976 -29.0904 6.24976 25.0428 GPRESSAVG: 49610000 84.7638 26.5311 -28.8129 23.5339 -66.0664 8.78282 -28.3488 4.08996 24.0138 TIMING: 49610000 CPU: 73250.8, 0.00846558/step Wall: 73250.8, 0.00846558/step, 0.917104 hours remaining, 3852.597656 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: 49610000 1857.0839 10200.0023 6853.3125 89.7590 -67883.0185 -495.7089 0.0000 0.0000 22238.0486 -27140.5211 314.2571 -49378.5697 -26958.7074 311.3925 132.0217 110.4886 312243.2301 14.8081 14.2371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49610000 PRESSURE: 49610500 -572.261 -327.423 112.536 -327.423 -659.355 17.5794 112.536 17.5794 -42.9565 GPRESSURE: 49610500 -466.23 -213.155 -19.016 -641.901 -689.294 -28.9993 259.279 66.5831 -41.8195 PRESSAVG: 49610500 65.0801 -46.0074 -76.2737 -46.0074 -30.644 -69.7314 -76.2737 -69.7314 -6.33282 GPRESSAVG: 49610500 65.5402 -46.4449 -75.4603 -45.2207 -29.4218 -69.1448 -74.6814 -69.8019 -6.92396 TIMING: 49610500 CPU: 73255, 0.0084334/step Wall: 73255, 0.0084334/step, 0.912447 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49610500 1887.0774 10247.4711 6787.2797 72.6841 -67727.0812 -668.7722 0.0000 0.0000 22022.2384 -27379.1027 311.2074 -49401.3411 -27208.6532 310.8861 -424.8574 -399.1146 311104.0148 9.3678 9.7315 PRESSURE: 49611000 -96.0763 147.035 19.7976 147.035 319.279 423.198 19.7976 423.198 145.873 GPRESSURE: 49611000 168.022 -8.27176 -10.1282 -28.7948 187.642 526.266 -69.5037 298.285 31.0844 PRESSAVG: 49611000 68.5078 9.12806 -25.0139 9.12806 0.908646 -85.6675 -25.0139 -85.6675 3.35231 GPRESSAVG: 49611000 69.8137 9.64413 -25.9894 9.75788 1.47657 -85.849 -26.0771 -83.9456 4.35286 TIMING: 49611000 CPU: 73259.2, 0.00841034/step Wall: 73259.2, 0.00841033/step, 0.908783 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49611000 1840.2391 10192.1671 6835.8894 85.0174 -67573.4333 -686.8065 0.0000 0.0000 21867.8857 -27439.0411 309.0261 -49306.9268 -27271.9888 308.7008 123.0252 128.9162 311200.3266 24.2563 25.2144 PRESSURE: 49611500 -48.681 143.245 -298.485 143.245 113.594 431.268 -298.485 431.268 18.8153 GPRESSURE: 49611500 -32.8967 69.1312 -269.908 245.076 156.703 394.097 -316.458 531.035 18.2462 PRESSAVG: 49611500 27.214 -8.38449 -30.7927 -8.38449 8.79028 -16.8154 -30.7927 -16.8154 24.1321 GPRESSAVG: 49611500 26.7503 -6.72909 -29.3396 -8.24073 8.64032 -17.9333 -29.4367 -13.7153 24.3297 TIMING: 49611500 CPU: 73263.4, 0.00846506/step Wall: 73263.4, 0.00846506/step, 0.913521 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49611500 1887.7472 10309.7982 6797.3795 75.8856 -67784.6730 -540.5280 0.0000 0.0000 21686.0019 -27568.3887 306.4558 -49254.3906 -27403.0917 308.2005 27.9095 47.3509 310593.3539 20.0455 19.9068 LDB: ============= START OF LOAD BALANCING ============== 73265.6 LDB: ============== END OF LOAD BALANCING =============== 73265.6 LDB: =============== DONE WITH MIGRATION ================ 73265.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73266 LDB: Largest compute 952 load 0.039138 is 13.2% of average load 0.297461 LDB: Average compute 0.010213 is 3.4% of average load 0.297461 LDB: TIME 73266 LOAD: AVG 0.297461 MAX 0.323931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73266 LOAD: AVG 0.297461 MAX 0.323931 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73266 LOAD: AVG 0.297461 MAX 0.313629 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73266 LDB: =============== DONE WITH MIGRATION ================ 73266 Info: useSync: 1 useProxySync: 0 PRESSURE: 49612000 541.413 -22.1532 396.907 -22.1532 43.7808 -15.9361 396.907 -15.9361 -21.2735 GPRESSURE: 49612000 487.966 32.0042 478.094 -130.585 161.051 21.3979 287.898 105.008 0.197104 PRESSAVG: 49612000 -47.9237 6.50426 -79.5308 6.50426 40.8131 6.34809 -79.5308 6.34809 -13.715 GPRESSAVG: 49612000 -50.4217 7.37072 -77.4354 5.91164 41.9455 6.52065 -81.0521 2.83029 -14.0245 TIMING: 49612000 CPU: 73267.6, 0.00840245/step Wall: 73267.6, 0.00840245/step, 0.905597 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49612000 1894.1039 10226.2277 6822.8995 94.3614 -67871.5001 -540.7311 0.0000 0.0000 22134.6720 -27239.9666 312.7962 -49374.6387 -27063.1140 309.1169 187.9734 216.4046 309991.9914 -6.9419 -7.5002 PRESSURE: 49612500 809.924 -3.92409 -164.279 -3.92409 -129.965 433.596 -164.279 433.596 -249.133 GPRESSURE: 49612500 806.062 62.9153 -241.845 -82.8792 43.6965 256.277 -163.486 242.814 -411.335 PRESSAVG: 49612500 31.226 49.5851 -15.7322 49.5851 9.14267 -28.38 -15.7322 -28.38 -14.7626 GPRESSAVG: 49612500 32.0939 48.8425 -15.2527 50.0758 8.79871 -26.8891 -15.8545 -29.4027 -15.7465 TIMING: 49612500 CPU: 73271.8, 0.00834493/step Wall: 73271.8, 0.00834494/step, 0.89824 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49612500 1846.3611 10475.8424 6837.0370 77.3074 -67577.7229 -804.6115 0.0000 0.0000 21876.6587 -27269.1278 309.1501 -49145.7864 -27098.5982 310.9849 143.6088 146.1412 311334.9345 8.5353 8.3821 PRESSURE: 49613000 40.5547 80.2901 50.1666 80.2901 380.022 132.666 50.1666 132.666 53.2183 GPRESSURE: 49613000 18.4499 -13.4172 13.4601 -144.621 446.473 118.761 -17.2952 184.737 66.1982 PRESSAVG: 49613000 50.8964 68.4082 -53.3953 68.4082 19.2309 30.2459 -53.3953 30.2459 6.16292 GPRESSAVG: 49613000 49.8128 67.2875 -53.7043 69.7408 18.9832 32.595 -55.1983 28.8646 6.37387 TIMING: 49613000 CPU: 73276, 0.00833624/step Wall: 73276, 0.00833624/step, 0.896146 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49613000 1871.5585 10417.3698 6786.5738 84.0406 -67687.5442 -570.6477 0.0000 0.0000 21758.3393 -27340.3100 307.4781 -49098.6492 -27173.9222 310.1556 157.9318 177.0403 311200.8411 25.4301 25.0566 LDB: ============= START OF LOAD BALANCING ============== 73279 LDB: ============== END OF LOAD BALANCING =============== 73279 LDB: =============== DONE WITH MIGRATION ================ 73279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73279.4 LDB: Largest compute 754 load 0.038462 is 12.9% of average load 0.297004 LDB: Average compute 0.010207 is 3.4% of average load 0.297004 LDB: TIME 73279.4 LOAD: AVG 0.297004 MAX 0.322698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73279.4 LOAD: AVG 0.297004 MAX 0.322698 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73279.4 LOAD: AVG 0.297004 MAX 0.312951 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73279.4 LDB: =============== DONE WITH MIGRATION ================ 73279.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49613500 267.012 111.784 -146.721 111.784 61.7349 -54.8634 -146.721 -54.8634 485.18 GPRESSURE: 49613500 467.98 -37.8582 -190.049 -98.5688 -16.4406 -174.897 -279.942 -247.969 399.397 PRESSAVG: 49613500 10.5557 61.3937 -67.817 61.3937 -2.0831 18.0938 -67.817 18.0938 -39.2599 GPRESSAVG: 49613500 11.0741 62.1551 -68.8134 61.6333 -2.27953 16.7765 -68.5096 19.5189 -38.663 TIMING: 49613500 CPU: 73280.2, 0.00839627/step Wall: 73280.2, 0.00839627/step, 0.901433 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49613500 1906.6874 10308.1023 6819.9430 82.6836 -67541.9107 -866.6701 0.0000 0.0000 21821.4928 -27469.6718 308.3705 -49291.1645 -27292.3037 309.7643 271.3089 283.6454 310533.8024 -10.2624 -9.9562 PRESSURE: 49614000 282.009 -26.1614 447.64 -26.1614 -59.3 -296.084 447.64 -296.084 700.903 GPRESSURE: 49614000 394.386 21.3388 400.994 107.54 52.1145 -415.539 285.724 -209.725 501.525 PRESSAVG: 49614000 -2.81466 -8.3467 -9.63588 -8.3467 -42.1056 -31.7646 -9.63588 -31.7646 9.11458 GPRESSAVG: 49614000 -2.86247 -7.4252 -10.0892 -8.94039 -42.2253 -31.465 -9.51595 -29.9225 8.21541 TIMING: 49614000 CPU: 73284.3, 0.0083661/step Wall: 73284.3, 0.0083661/step, 0.897032 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49614000 1803.6203 10333.5009 6858.9372 87.5290 -67817.2103 -733.5017 0.0000 0.0000 22107.6484 -27359.4762 312.4143 -49467.1246 -27190.8469 310.3546 307.8708 316.0084 310196.4241 -11.9352 -12.2908 PRESSURE: 49614500 444.163 87.3152 -29.5362 87.3152 231.887 -109.877 -29.5362 -109.877 118.859 GPRESSURE: 49614500 408.827 124.353 -123.403 175.749 270.126 -269.193 -27.8311 21.0127 243.229 PRESSAVG: 49614500 68.8099 19.4417 -14.8718 19.4417 -41.6471 -6.85342 -14.8718 -6.85342 -13.5629 GPRESSAVG: 49614500 68.1414 20.7941 -14.8338 20.5591 -40.0333 -8.18408 -16.2695 -6.70631 -13.3536 TIMING: 49614500 CPU: 73288.5, 0.00841429/step Wall: 73288.5, 0.00841429/step, 0.90103 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49614500 1882.3863 10378.0141 6816.2753 85.9078 -67934.2045 -576.6153 0.0000 0.0000 21903.4993 -27444.7371 309.5294 -49348.2363 -27271.4758 310.0509 264.9698 307.3942 311162.6739 4.5333 4.9182 LDB: ============= START OF LOAD BALANCING ============== 73292.5 LDB: ============== END OF LOAD BALANCING =============== 73292.5 LDB: =============== DONE WITH MIGRATION ================ 73292.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73292.8 LDB: Largest compute 754 load 0.038944 is 13.1% of average load 0.298236 LDB: Average compute 0.010225 is 3.4% of average load 0.298236 LDB: TIME 73292.8 LOAD: AVG 0.298236 MAX 0.321782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73292.8 LOAD: AVG 0.298236 MAX 0.321782 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73292.8 LOAD: AVG 0.298236 MAX 0.314472 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73292.8 LDB: =============== DONE WITH MIGRATION ================ 73292.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49615000 WRITING COORDINATES TO RESTART FILE AT STEP 49615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49615000 6.76239 -27.9682 -121.083 -27.9682 126.756 237.714 -121.083 237.714 814.429 GPRESSURE: 49615000 52.6334 -179.284 -67.0276 -3.72157 218.99 102.547 -30.8427 342.774 668.009 PRESSAVG: 49615000 17.135 72.4395 21.894 72.4395 60.6997 31.8688 21.894 31.8688 41.4958 GPRESSAVG: 49615000 17.2778 73.1178 21.4871 73.4306 61.9015 32.3642 21.9082 32.4594 40.4491 TIMING: 49615000 CPU: 73292.9, 0.00874546/step Wall: 73292.9, 0.00874546/step, 0.935279 hours remaining, 3852.597656 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: 49615000 1874.5948 10192.6045 6782.4157 71.5783 -68053.0737 -516.4110 0.0000 0.0000 21877.8263 -27770.4650 309.1666 -49648.2913 -27608.7602 308.8951 315.9826 313.2106 309224.2869 39.7769 39.8761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49615000 PRESSURE: 49615500 -101.307 94.691 63.0418 94.691 297.173 -49.733 63.0418 -49.733 -696.133 GPRESSURE: 49615500 -37.3386 48.4285 33.8845 4.01621 420.634 -109.625 -75.6522 88.6702 -757.191 PRESSAVG: 49615500 29.0709 60.9836 -21.586 60.9836 10.1459 43.843 -21.586 43.843 -42.7162 GPRESSAVG: 49615500 30.0267 63.4934 -20.2912 60.7321 7.9653 45.0538 -21.5044 44.4834 -42.8673 TIMING: 49615500 CPU: 73297.1, 0.00845171/step Wall: 73297.1, 0.00845171/step, 0.90269 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49615500 1837.2713 10287.9296 6839.9020 79.0786 -68144.9743 -364.0298 0.0000 0.0000 21813.8247 -27650.9980 308.2622 -49464.8227 -27479.6494 307.4652 -166.7556 -124.6320 311786.2056 -1.1665 -1.6251 PRESSURE: 49616000 -90.7593 413.091 -273.493 413.091 -233.571 15.07 -273.493 15.07 -628.014 GPRESSURE: 49616000 -46.1697 198.883 -120.574 329.066 -300.483 33.9872 3.35035 168.905 -528.976 PRESSAVG: 49616000 -38.991 77.1049 15.0354 77.1049 86.0874 39.5221 15.0354 39.5221 -8.84405 GPRESSAVG: 49616000 -40.7517 75.9658 15.1669 76.023 87.1541 38.8108 14.675 40.9684 -7.15615 TIMING: 49616000 CPU: 73301.4, 0.00845428/step Wall: 73301.4, 0.00845428/step, 0.90179 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49616000 1882.7785 10389.4119 6860.2781 95.1824 -67906.2160 -590.5738 0.0000 0.0000 21970.4975 -27298.6415 310.4762 -49269.1391 -27136.3562 309.7637 -317.4481 -291.8760 310435.3886 12.7508 13.0821 LDB: ============= START OF LOAD BALANCING ============== 73306.1 LDB: ============== END OF LOAD BALANCING =============== 73306.1 LDB: =============== DONE WITH MIGRATION ================ 73306.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73306.5 LDB: Largest compute 754 load 0.038826 is 13.1% of average load 0.297190 LDB: Average compute 0.010191 is 3.4% of average load 0.297190 LDB: TIME 73306.5 LOAD: AVG 0.29719 MAX 0.326823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73306.5 LOAD: AVG 0.29719 MAX 0.326823 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73306.5 LOAD: AVG 0.29719 MAX 0.313304 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73306.5 LDB: =============== DONE WITH MIGRATION ================ 73306.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49616500 -201.297 288.096 585.092 288.096 -31.5084 -321.611 585.092 -321.611 461.308 GPRESSURE: 49616500 -256.127 64.4094 702.393 310.766 -59.9827 -302.481 224.355 -163.165 509.526 PRESSAVG: 49616500 -35.6342 8.97345 9.41487 8.97345 64.3604 69.9701 9.41487 69.9701 17.2677 GPRESSAVG: 49616500 -35.0497 9.49957 9.06194 11.5842 65.4051 68.9695 8.79681 70.1797 15.9757 TIMING: 49616500 CPU: 73305.6, 0.00846182/step Wall: 73305.6, 0.00846182/step, 0.901418 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49616500 1879.7711 10403.2629 6815.2712 84.3202 -67868.1749 -471.0037 0.0000 0.0000 21962.2645 -27194.2886 310.3598 -49156.5532 -27028.4759 311.0392 76.1676 64.4719 311045.6535 15.3313 15.4437 PRESSURE: 49617000 -466.014 232.223 254.427 232.223 -674.666 -64.6216 254.427 -64.6216 -179.308 GPRESSURE: 49617000 -449.658 97.3112 249.484 134.035 -504.996 133.884 316.998 -182.877 -238.815 PRESSAVG: 49617000 -49.8774 7.83677 -38.1396 7.83677 11.3871 60.8378 -38.1396 60.8378 -18.6087 GPRESSAVG: 49617000 -51.1373 6.67305 -37.8542 10.7142 9.30448 60.2091 -37.9296 59.6586 -18.0351 TIMING: 49617000 CPU: 73309.8, 0.00831678/step Wall: 73309.8, 0.00831678/step, 0.884813 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49617000 1879.4769 10341.6385 6832.4118 79.9493 -68027.9948 -546.1598 0.0000 0.0000 22128.8616 -27311.8166 312.7141 -49440.6781 -27137.5651 310.2220 -439.9957 -397.8228 310688.9218 -19.0330 -19.9560 PRESSURE: 49617500 64.9839 132.875 317.95 132.875 342.399 95.7148 317.95 95.7148 231.008 GPRESSURE: 49617500 5.44928 50.4972 349.893 74.0891 377.952 32.0532 2.46431 179.396 290.481 PRESSAVG: 49617500 -30.7661 43.5465 -7.77581 43.5465 39.7767 39.584 -7.77581 39.584 -1.88424 GPRESSAVG: 49617500 -29.2367 42.6734 -9.51498 43.5741 39.9226 40.4918 -6.68632 39.0299 -0.201043 TIMING: 49617500 CPU: 73313.9, 0.0083535/step Wall: 73313.9, 0.0083535/step, 0.887559 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49617500 1857.7151 10237.8718 6892.9700 85.6962 -67935.5536 -465.3543 0.0000 0.0000 21918.5401 -27408.1145 309.7420 -49326.6546 -27231.9997 309.8263 212.7969 224.6275 310910.0843 2.3755 3.4950 LDB: ============= START OF LOAD BALANCING ============== 73319.5 LDB: ============== END OF LOAD BALANCING =============== 73319.5 LDB: =============== DONE WITH MIGRATION ================ 73319.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73319.9 LDB: Largest compute 952 load 0.038287 is 12.8% of average load 0.298473 LDB: Average compute 0.010221 is 3.4% of average load 0.298473 LDB: TIME 73319.9 LOAD: AVG 0.298473 MAX 0.319428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73319.9 LOAD: AVG 0.298473 MAX 0.319428 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73319.9 LOAD: AVG 0.298473 MAX 0.314202 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73319.9 LDB: =============== DONE WITH MIGRATION ================ 73319.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49618000 -28.7257 -356.917 493.583 -356.917 -510.64 -292.243 493.583 -292.243 490.985 GPRESSURE: 49618000 -14.1161 -68.5717 450.022 -219.315 -348.195 -157.329 443.962 -179.76 350.637 PRESSAVG: 49618000 -21.0302 52.2514 29.7635 52.2514 37.7966 -4.32257 29.7635 -4.32257 -20.2096 GPRESSAVG: 49618000 -21.2664 53.1243 30.3846 51.939 36.8699 -5.45553 26.216 -5.37017 -20.458 TIMING: 49618000 CPU: 73318.1, 0.00841391/step Wall: 73318.1, 0.0084139/step, 0.892809 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49618000 1889.1428 10413.9590 6821.4468 90.2856 -67686.6100 -730.8636 0.0000 0.0000 21823.4540 -27379.1853 308.3982 -49202.6393 -27205.5725 310.1640 -16.1271 -3.8916 309997.7367 -1.1477 -1.6181 PRESSURE: 49618500 727.541 62.9661 161.694 62.9661 374.916 145.673 161.694 145.673 1219.36 GPRESSURE: 49618500 659.843 -33.2441 -10.7919 -37.4415 669.078 166.377 147.777 67.207 1064.54 PRESSAVG: 49618500 9.28672 54.0193 -7.75009 54.0193 -8.26216 -18.3007 -7.75009 -18.3007 8.28618 GPRESSAVG: 49618500 13.1772 56.2709 -8.56712 54.4602 -10.2731 -16.7963 -6.9272 -20.1721 7.24109 TIMING: 49618500 CPU: 73322.3, 0.00835706/step Wall: 73322.3, 0.00835706/step, 0.885617 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49618500 1845.1843 10293.2558 6787.9500 78.0803 -67776.7149 -583.5030 0.0000 0.0000 22127.9327 -27227.8148 312.7010 -49355.7475 -27057.0606 310.1496 773.9385 797.8209 311445.1160 3.1036 3.3817 PRESSURE: 49619000 233.211 104.038 -386.477 104.038 128.522 454.63 -386.477 454.63 589.397 GPRESSURE: 49619000 146.693 135.098 -405.771 192.235 202.037 506.48 -280.072 468.998 666.716 PRESSAVG: 49619000 41.3201 79.4692 -19.5236 79.4692 -27.5541 10.6151 -19.5236 10.6151 -6.72209 GPRESSAVG: 49619000 41.9373 79.2478 -20.5754 77.8644 -25.5469 8.73171 -20.6811 11.4102 -6.28988 TIMING: 49619000 CPU: 73326.5, 0.00839242/step Wall: 73326.5, 0.00839242/step, 0.888198 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49619000 1874.0672 10471.1203 6893.0760 81.1353 -68087.3910 -380.6579 0.0000 0.0000 21761.5825 -27387.0676 307.5239 -49148.6500 -27218.8770 309.6400 317.0434 338.4818 311210.1293 2.3480 3.3668 PRESSURE: 49619500 135.057 -18.5864 502.525 -18.5864 -501.311 145.689 502.525 145.689 -403.675 GPRESSURE: 49619500 42.8949 -118.326 531.695 -34.8033 -340.054 298.291 398.57 52.5429 -434.438 PRESSAVG: 49619500 32.268 56.605 22.4185 56.605 -6.06357 39.9391 22.4185 39.9391 -0.645267 GPRESSAVG: 49619500 30.2063 54.2422 22.6185 58.3163 -5.78277 40.4441 22.344 39.9071 -2.25744 TIMING: 49619500 CPU: 73330.7, 0.00833213/step Wall: 73330.7, 0.00833213/step, 0.88066 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49619500 1838.8185 10412.0452 6841.5819 82.1419 -67707.8700 -660.0617 0.0000 0.0000 21730.6845 -27462.6598 307.0873 -49193.3443 -27303.4391 309.7464 -256.6431 -243.8658 311124.6060 8.5197 7.3887 LDB: ============= START OF LOAD BALANCING ============== 73332.9 LDB: ============== END OF LOAD BALANCING =============== 73332.9 LDB: =============== DONE WITH MIGRATION ================ 73332.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73333.3 LDB: Largest compute 1888 load 0.039933 is 13.4% of average load 0.297300 LDB: Average compute 0.010209 is 3.4% of average load 0.297300 LDB: TIME 73333.3 LOAD: AVG 0.2973 MAX 0.318214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73333.3 LOAD: AVG 0.2973 MAX 0.318214 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73333.3 LOAD: AVG 0.2973 MAX 0.313225 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73333.3 LDB: =============== DONE WITH MIGRATION ================ 73333.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49620000 WRITING COORDINATES TO RESTART FILE AT STEP 49620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49620000 621.662 110.584 102.438 110.584 222.078 90.9766 102.438 90.9766 -291.6 GPRESSURE: 49620000 625.367 111.816 132.824 163.518 155.933 190.775 263.239 -192.367 -156.301 PRESSAVG: 49620000 -2.337 -18.1255 89.3494 -18.1255 23.4395 25.3255 89.3494 25.3255 -26.0732 GPRESSAVG: 49620000 -1.96454 -17.4599 88.1904 -19.2834 23.5458 25.9165 91.1705 24.2755 -24.639 TIMING: 49620000 CPU: 73334.9, 0.00841205/step Wall: 73334.9, 0.00841205/step, 0.887939 hours remaining, 3852.597656 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: 49620000 1847.7578 10347.3450 6813.3251 96.3123 -67699.9449 -553.0683 0.0000 0.0000 21942.3363 -27205.9366 310.0782 -49148.2729 -27034.2541 309.4326 184.0471 208.3329 311411.3761 -1.6569 -1.0192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49620000 PRESSURE: 49620500 -445.535 -186.808 76.343 -186.808 163.781 -22.057 76.343 -22.057 -88.7418 GPRESSURE: 49620500 -348.89 -52.9385 -21.8214 -27.924 160.983 -207.257 172.135 -15.9695 -110.933 PRESSAVG: 49620500 -46.1631 9.97778 -59.1269 9.97778 39.7705 -0.543738 -59.1269 -0.543738 -4.56833 GPRESSAVG: 49620500 -46.0812 10.9087 -59.3951 8.45 39.8243 1.11647 -61.1254 -2.81768 -5.0859 TIMING: 49620500 CPU: 73339.1, 0.00833986/step Wall: 73339.1, 0.00833986/step, 0.879161 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49620500 1895.0055 10333.3091 6908.7061 72.3486 -67621.5370 -623.7590 0.0000 0.0000 22089.7573 -26946.1693 312.1615 -49035.9266 -26765.6735 311.3786 -123.4988 -99.6132 311096.1578 -3.6536 -3.7809 PRESSURE: 49621000 812.474 -90.5079 136.131 -90.5079 260.561 -264.201 136.131 -264.201 200.565 GPRESSURE: 49621000 893.604 -54.1866 99.142 -143.869 330.944 -210.861 153.141 -199.17 187.421 PRESSAVG: 49621000 -59.1881 -5.16446 -11.2635 -5.16446 -66.7876 -44.6411 -11.2635 -44.6411 -6.2382 GPRESSAVG: 49621000 -57.3041 -7.50895 -9.8641 -8.32269 -66.3791 -48.5887 -12.3023 -44.0058 -9.08131 TIMING: 49621000 CPU: 73343.2, 0.00830837/step Wall: 73343.2, 0.00830836/step, 0.874686 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49621000 1899.3767 10323.0023 6857.8781 81.8321 -67607.4055 -668.5006 0.0000 0.0000 21979.7865 -27134.0304 310.6075 -49113.8169 -26977.8214 310.7776 424.5334 470.6563 310995.1413 -44.0713 -44.2548 LDB: ============= START OF LOAD BALANCING ============== 73346.3 LDB: ============== END OF LOAD BALANCING =============== 73346.3 LDB: =============== DONE WITH MIGRATION ================ 73346.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73346.6 LDB: Largest compute 754 load 0.043604 is 14.7% of average load 0.296878 LDB: Average compute 0.010168 is 3.4% of average load 0.296878 LDB: TIME 73346.6 LOAD: AVG 0.296878 MAX 0.3153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73346.6 LOAD: AVG 0.296878 MAX 0.3153 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73346.6 LOAD: AVG 0.296878 MAX 0.312977 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73346.6 LDB: =============== DONE WITH MIGRATION ================ 73346.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49621500 340.904 164.901 -41.5916 164.901 -310.467 95.6149 -41.5916 95.6149 180.474 GPRESSURE: 49621500 462.075 98.4955 -11.9472 -37.99 -405.765 -33.4437 -61.184 284.687 283.558 PRESSAVG: 49621500 40.7265 0.436634 29.0316 0.436634 28.9163 -3.83253 29.0316 -3.83253 0.17054 GPRESSAVG: 49621500 39.632 0.795371 29.337 0.315995 29.1359 -2.0869 26.5407 -6.26977 2.36131 TIMING: 49621500 CPU: 73347.4, 0.00838367/step Wall: 73347.4, 0.00838367/step, 0.88145 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49621500 1801.7498 10351.7034 6836.0097 83.5790 -67548.0374 -594.4783 0.0000 0.0000 22192.5231 -26876.9507 313.6138 -49069.4738 -26706.6428 311.3145 70.3037 113.2895 311834.3489 23.2711 23.7097 PRESSURE: 49622000 108.494 -600.172 -244.824 -600.172 163 140.379 -244.824 140.379 -103.868 GPRESSURE: 49622000 112.83 -389.462 -253.093 -441.477 142.093 111.197 -71.9237 11.6748 -44.0198 PRESSAVG: 49622000 -23.0016 -42.6458 -10.2308 -42.6458 -23.649 -33.5079 -10.2308 -33.5079 24.3097 GPRESSAVG: 49622000 -23.4672 -40.1979 -8.60989 -43.3292 -24.085 -33.6136 -9.74448 -31.1739 25.4878 TIMING: 49622000 CPU: 73351.6, 0.00841687/step Wall: 73351.6, 0.00841687/step, 0.883771 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49622000 1866.9349 10432.5256 6897.4492 71.4269 -67814.7166 -608.3345 0.0000 0.0000 21960.8988 -27193.8157 310.3405 -49154.7145 -27018.7711 311.9075 55.8753 70.3012 311223.4147 -7.4469 -7.3548 PRESSURE: 49622500 178.134 -134.974 58.3761 -134.974 -256.458 45.9567 58.3761 45.9567 -196.311 GPRESSURE: 49622500 154.094 -97.594 116.274 -67.7097 -291.306 5.71749 121.277 23.369 -145.722 PRESSAVG: 49622500 6.24838 -0.889461 47.704 -0.889461 44.9311 33.7543 47.704 33.7543 -8.15999 GPRESSAVG: 49622500 3.84175 -2.08244 47.0576 0.625509 44.9332 33.6956 44.9883 33.5475 -8.53779 TIMING: 49622500 CPU: 73355.8, 0.00839349/step Wall: 73355.8, 0.00839349/step, 0.880151 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49622500 1909.1936 10315.4676 6831.4199 86.1959 -67923.7677 -537.0546 0.0000 0.0000 22026.8039 -27291.7414 311.2719 -49318.5453 -27114.1641 310.5053 -91.5452 -94.3114 310960.0944 14.3398 13.4124 LDB: ============= START OF LOAD BALANCING ============== 73359.7 LDB: ============== END OF LOAD BALANCING =============== 73359.7 LDB: =============== DONE WITH MIGRATION ================ 73359.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73360.1 LDB: Largest compute 754 load 0.042203 is 14.2% of average load 0.298152 LDB: Average compute 0.010196 is 3.4% of average load 0.298152 LDB: TIME 73360.1 LOAD: AVG 0.298152 MAX 0.323417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73360.1 LOAD: AVG 0.298152 MAX 0.323417 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73360.1 LOAD: AVG 0.298152 MAX 0.314033 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73360.1 LDB: =============== DONE WITH MIGRATION ================ 73360.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49623000 -320.347 -148.008 271.086 -148.008 237.587 106.34 271.086 106.34 119.172 GPRESSURE: 49623000 -263.544 -200.125 355.28 54.5945 223.45 -35.2721 236.904 76.7465 28.8869 PRESSAVG: 49623000 38.0428 -24.0722 60.677 -24.0722 -0.218017 -28.397 60.677 -28.397 26.1816 GPRESSAVG: 49623000 41.5352 -24.5675 61.0028 -24.4328 -1.05105 -28.7421 57.9293 -25.444 24.622 TIMING: 49623000 CPU: 73360.1, 0.00848794/step Wall: 73360.1, 0.00848793/step, 0.888875 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49623000 1860.8301 10373.7787 6887.0446 99.2619 -67614.0884 -775.3242 0.0000 0.0000 21973.5352 -27194.9622 310.5191 -49168.4974 -27023.0427 310.8722 12.1371 -3.7357 312100.5739 21.3354 21.7021 PRESSURE: 49623500 -308.813 245.722 -434.961 245.722 -465.382 502.148 -434.961 502.148 -178.475 GPRESSURE: 49623500 -224.683 267.303 -288.87 377.223 -453.53 422.011 -502.269 421.738 -151.128 PRESSAVG: 49623500 -64.0762 52.9295 -14.6872 52.9295 91.0347 -37.1456 -14.6872 -37.1456 4.24917 GPRESSAVG: 49623500 -62.859 52.7951 -13.2169 55.2777 91.4264 -35.7163 -12.4684 -38.0201 5.48763 TIMING: 49623500 CPU: 73364.3, 0.00848052/step Wall: 73364.3, 0.00848052/step, 0.886921 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49623500 1879.4682 10250.4783 6900.8493 90.0413 -67849.4249 -587.5481 0.0000 0.0000 22040.5397 -27275.5963 311.4660 -49316.1359 -27106.1269 309.8373 -317.5568 -276.4468 310776.5450 10.4026 11.3517 PRESSURE: 49624000 487.553 -133.196 281.996 -133.196 292.862 -316.253 281.996 -316.253 46.5253 GPRESSURE: 49624000 478.006 -125.702 295.292 -95.4015 314.36 -305.067 150.407 -448.893 87.2229 PRESSAVG: 49624000 -20.6673 -22.0824 41.2021 -22.0824 -15.2219 22.9431 41.2021 22.9431 1.11775 GPRESSAVG: 49624000 -17.5749 -23.7107 38.6574 -22.2975 -16.0617 24.0391 41.7306 20.8163 3.13061 TIMING: 49624000 CPU: 73368.5, 0.0084633/step Wall: 73368.5, 0.0084633/step, 0.883944 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49624000 1858.7221 10290.0679 6861.1016 80.0497 -67963.4142 -513.5874 0.0000 0.0000 21842.1834 -27544.8769 308.6629 -49387.0602 -27376.2912 310.0589 275.6468 293.1965 310629.3309 -11.5905 -10.1686 LDB: ============= START OF LOAD BALANCING ============== 73373.3 LDB: ============== END OF LOAD BALANCING =============== 73373.3 LDB: =============== DONE WITH MIGRATION ================ 73373.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73373.6 LDB: Largest compute 754 load 0.040429 is 13.6% of average load 0.297046 LDB: Average compute 0.010211 is 3.4% of average load 0.297046 LDB: TIME 73373.6 LOAD: AVG 0.297046 MAX 0.326499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73373.6 LOAD: AVG 0.297046 MAX 0.326499 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73373.6 LOAD: AVG 0.297046 MAX 0.31297 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73373.6 LDB: =============== DONE WITH MIGRATION ================ 73373.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49624500 291.365 83.6446 -49.1227 83.6446 41.8402 -192.844 -49.1227 -192.844 234.841 GPRESSURE: 49624500 325.592 196.21 57.4163 126.346 100.708 -214.068 22.3643 -228.486 164.496 PRESSAVG: 49624500 -10.9622 -65.3953 39.1734 -65.3953 -12.2914 23.5178 39.1734 23.5178 -17.1749 GPRESSAVG: 49624500 -12.7464 -66.5474 40.265 -64.5268 -11.8037 22.2406 39.614 25.8343 -16.7535 TIMING: 49624500 CPU: 73372.7, 0.00842432/step Wall: 73372.7, 0.00842432/step, 0.878704 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49624500 1829.6618 10262.8572 6778.3668 78.3267 -68283.1362 -328.0795 0.0000 0.0000 22119.7155 -27542.2877 312.5849 -49662.0032 -27363.4658 308.6773 189.3486 196.9321 310441.2964 -13.4761 -13.7678 WRITING COORDINATES TO DCD FILE AT STEP 49625000 WRITING COORDINATES TO RESTART FILE AT STEP 49625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49625000 -173.762 138.775 12.1599 138.775 -369.121 151.011 12.1599 151.011 296.327 GPRESSURE: 49625000 -46.8731 -93.5711 89.9724 95.2483 -421.464 227.313 75.2216 311.124 220.319 PRESSAVG: 49625000 0.233097 4.44589 30.3961 4.44589 -27.3276 30.1033 30.3961 30.1033 11.7981 GPRESSAVG: 49625000 1.67395 2.65001 31.9947 4.73135 -29.1521 31.1936 30.1732 29.1196 10.5771 TIMING: 49625000 CPU: 73376.9, 0.00839329/step Wall: 73376.9, 0.00839329/step, 0.874301 hours remaining, 3852.597656 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: 49625000 1902.8305 10283.6626 6823.5592 79.5074 -68165.8700 -443.9684 0.0000 0.0000 21944.0636 -27576.2152 310.1026 -49520.2788 -27406.6581 309.0008 -82.1852 -82.6729 311369.2721 -5.0988 -5.6337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49625000 PRESSURE: 49625500 269.988 -120.068 -48.3145 -120.068 -107.294 -244.934 -48.3145 -244.934 -8.58316 GPRESSURE: 49625500 185.796 -142.02 -136.765 -270.475 126.844 -206.972 84.473 -237.581 -74.7031 PRESSAVG: 49625500 29.894 -12.1773 -71.6563 -12.1773 -9.68772 51.8097 -71.6563 51.8097 -3.47155 GPRESSAVG: 49625500 29.8074 -10.4225 -73.7119 -11.177 -9.03667 52.4008 -71.6252 51.4239 -4.01374 TIMING: 49625500 CPU: 73381.1, 0.00833875/step Wall: 73381.1, 0.00833875/step, 0.867462 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49625500 1839.5121 10309.6627 6841.2105 91.1834 -67904.8206 -624.7672 0.0000 0.0000 22204.2437 -27243.7753 313.7794 -49448.0190 -27063.8433 309.7966 51.3703 79.3123 311023.8280 5.5783 5.5857 LDB: ============= START OF LOAD BALANCING ============== 73386.7 LDB: ============== END OF LOAD BALANCING =============== 73386.7 LDB: =============== DONE WITH MIGRATION ================ 73386.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73387.1 LDB: Largest compute 754 load 0.039814 is 13.4% of average load 0.296735 LDB: Average compute 0.010191 is 3.4% of average load 0.296735 LDB: TIME 73387.1 LOAD: AVG 0.296735 MAX 0.321712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73387.1 LOAD: AVG 0.296735 MAX 0.321712 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73387.1 LOAD: AVG 0.296735 MAX 0.312894 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73387.1 LDB: =============== DONE WITH MIGRATION ================ 73387.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49626000 -114.911 60.5906 231.258 60.5906 509.881 56.6692 231.258 56.6692 -8.31313 GPRESSURE: 49626000 -197.604 127.703 250.918 -56.2694 587.478 10.7325 189.948 114.788 36.3333 PRESSAVG: 49626000 -75.4385 -14.2907 15.6379 -14.2907 59.3315 20.2189 15.6379 20.2189 -10.5346 GPRESSAVG: 49626000 -77.345 -14.8393 16.0754 -16.4831 60.1941 15.6866 15.9831 21.5257 -10.1042 TIMING: 49626000 CPU: 73385.3, 0.00847101/step Wall: 73385.3, 0.00847101/step, 0.880044 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49626000 1894.8133 10466.0769 6886.2286 78.7781 -68254.9032 -295.9416 0.0000 0.0000 21975.3005 -27249.6473 310.5441 -49224.9478 -27076.0926 309.4680 128.8858 142.0691 310507.4609 -8.8805 -9.0850 PRESSURE: 49626500 -121.161 333.617 -144.148 333.617 -200.775 289.208 -144.148 289.208 -37.1474 GPRESSURE: 49626500 -106.9 344.389 -153.436 407.86 -178.564 319.164 -74.3094 434.272 -20.5992 PRESSAVG: 49626500 14.7679 -22.0955 -21.1006 -22.0955 -7.2016 -18.887 -21.1006 -18.887 -16.5867 GPRESSAVG: 49626500 16.3885 -22.7879 -21.8062 -21.6082 -5.67746 -18.278 -20.5276 -21.6309 -14.9809 TIMING: 49626500 CPU: 73389.5, 0.00835282/step Wall: 73389.5, 0.00835282/step, 0.866605 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49626500 1888.0507 10354.0392 6858.9731 91.5252 -67642.6813 -620.7017 0.0000 0.0000 22171.4827 -26899.3121 313.3164 -49070.7948 -26737.4292 310.5312 -119.6943 -102.0211 311987.7706 -3.0068 -1.4233 PRESSURE: 49627000 289.934 228.57 477.831 228.57 56.0842 -278.13 477.831 -278.13 -515.695 GPRESSURE: 49627000 388.892 110.355 456.123 201.88 -72.9072 -288.762 413.258 -103.833 -423.746 PRESSAVG: 49627000 -49.9948 24.2367 -109.273 24.2367 56.3415 -3.46852 -109.273 -3.46852 0.279794 GPRESSAVG: 49627000 -50.9654 25.0792 -109.072 20.9275 57.2181 -2.7432 -109.588 -3.10984 0.33285 TIMING: 49627000 CPU: 73393.7, 0.00838426/step Wall: 73393.7, 0.00838426/step, 0.868703 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49627000 1834.1784 10288.7290 6811.3198 81.0112 -67794.0959 -712.4106 0.0000 0.0000 21837.8387 -27653.4294 308.6015 -49491.2681 -27474.3028 310.1350 -56.5588 -35.9203 311949.2080 2.2088 2.1952 PRESSURE: 49627500 63.2575 -126.624 205.936 -126.624 -392.063 178.707 205.936 178.707 -42.0337 GPRESSURE: 49627500 -48.2575 24.3077 117.778 -53.6285 -340.263 221.623 346.877 138.557 -3.99901 PRESSAVG: 49627500 -15.7868 40.2455 -33.0055 40.2455 -44.6299 19.8282 -33.0055 19.8282 -8.75049 GPRESSAVG: 49627500 -17.494 40.0279 -33.05 40.9964 -41.8681 16.7845 -30.9234 18.3002 -8.89673 TIMING: 49627500 CPU: 73397.9, 0.0083861/step Wall: 73397.9, 0.0083861/step, 0.867728 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49627500 1891.3841 10356.7538 6792.1446 84.3030 -67826.2054 -631.3409 0.0000 0.0000 21746.4955 -27586.4653 307.3107 -49332.9608 -27410.9826 308.6883 -123.6129 -130.8399 311287.9131 -23.0557 -22.7529 LDB: ============= START OF LOAD BALANCING ============== 73400.1 LDB: ============== END OF LOAD BALANCING =============== 73400.1 LDB: =============== DONE WITH MIGRATION ================ 73400.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73400.5 LDB: Largest compute 754 load 0.040692 is 13.7% of average load 0.297443 LDB: Average compute 0.010201 is 3.4% of average load 0.297443 LDB: TIME 73400.5 LOAD: AVG 0.297443 MAX 0.322448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73400.5 LOAD: AVG 0.297443 MAX 0.322448 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73400.5 LOAD: AVG 0.297443 MAX 0.313484 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73400.5 LDB: =============== DONE WITH MIGRATION ================ 73400.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49628000 173.362 131.149 -322.201 131.149 -91.7244 246.557 -322.201 246.557 10.417 GPRESSURE: 49628000 205.612 92.6973 -276.97 281.299 -108.839 133.59 -181.452 139.174 -2.80656 PRESSAVG: 49628000 22.2761 -18.5339 -17.0852 -18.5339 -43.4093 -25.577 -17.0852 -25.577 -8.2692 GPRESSAVG: 49628000 21.554 -17.8047 -16.5079 -18.1966 -43.684 -26.1276 -16.8613 -25.8469 -8.66003 TIMING: 49628000 CPU: 73402.1, 0.00845184/step Wall: 73402.1, 0.00845184/step, 0.873356 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49628000 1813.6414 10393.2126 6811.3003 90.1753 -67784.4590 -638.9546 0.0000 0.0000 21772.5775 -27542.5065 307.6793 -49315.0840 -27383.5655 308.6812 30.6847 31.3221 311890.4227 -9.8008 -10.2633 PRESSURE: 49628500 -7.75068 -1.07893 10.0169 -1.07893 -279.178 113.821 10.0169 113.821 329.972 GPRESSURE: 49628500 -84.1233 164.433 217.09 209.498 -80.9388 189.841 -161.033 104.608 281.672 PRESSAVG: 49628500 21.8999 -4.04097 -13.7859 -4.04097 -11.9589 3.27775 -13.7859 3.27775 -7.62782 GPRESSAVG: 49628500 21.588 -2.86788 -12.3483 -3.62325 -11.4916 4.51967 -14.7221 3.2963 -7.54312 TIMING: 49628500 CPU: 73406.3, 0.00841528/step Wall: 73406.3, 0.00841528/step, 0.86841 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49628500 1870.0935 10322.4532 6805.8541 75.7628 -67843.3809 -579.3135 0.0000 0.0000 21997.8446 -27350.6862 310.8626 -49348.5308 -27177.7772 309.7621 14.3479 38.8699 310802.0525 0.7711 0.8511 PRESSURE: 49629000 119.53 27.7984 535.458 27.7984 164.599 350.489 535.458 350.489 89.7367 GPRESSURE: 49629000 162.652 -279.346 479.632 28.3802 220.231 274.551 247.206 176.51 19.2088 PRESSAVG: 49629000 25.95 34.9124 57.3185 34.9124 -39.6719 22.9853 57.3185 22.9853 8.66787 GPRESSAVG: 49629000 25.5165 34.6305 57.4674 33.1717 -36.3487 21.9618 57.9678 19.8335 7.08318 TIMING: 49629000 CPU: 73410.6, 0.00846973/step Wall: 73410.6, 0.00846973/step, 0.872852 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49629000 1828.7838 10416.5116 6792.7340 87.1837 -67986.3559 -499.5101 0.0000 0.0000 22100.9521 -27259.7008 312.3197 -49360.6529 -27088.3173 310.3407 124.6218 134.0309 311432.0399 -1.6847 -1.2497 LDB: ============= START OF LOAD BALANCING ============== 73413.7 LDB: ============== END OF LOAD BALANCING =============== 73413.7 LDB: =============== DONE WITH MIGRATION ================ 73413.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73414 LDB: Largest compute 754 load 0.041600 is 14.0% of average load 0.297393 LDB: Average compute 0.010186 is 3.4% of average load 0.297393 LDB: TIME 73414 LOAD: AVG 0.297393 MAX 0.324736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73414 LOAD: AVG 0.297393 MAX 0.324736 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73414 LOAD: AVG 0.297393 MAX 0.31291 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73414 LDB: =============== DONE WITH MIGRATION ================ 73414 Info: useSync: 1 useProxySync: 0 PRESSURE: 49629500 133.429 136.353 41.2703 136.353 -3.46313 -111.401 41.2703 -111.401 113.094 GPRESSURE: 49629500 144.262 113.258 -158.499 73.5278 -156.466 -169.849 128.232 -108.402 209.127 PRESSAVG: 49629500 -4.67955 1.9103 17.233 1.9103 -12.2867 41.6805 17.233 41.6805 -1.42303 GPRESSAVG: 49629500 -5.48454 2.58347 18.5955 3.21845 -12.3194 39.6309 18.6764 43.3029 0.217881 TIMING: 49629500 CPU: 73414.8, 0.0084521/step Wall: 73414.8, 0.0084521/step, 0.869862 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49629500 1902.0330 10392.5342 6817.5241 77.5033 -67740.7835 -660.5596 0.0000 0.0000 22030.1468 -27181.6016 311.3191 -49211.7485 -27010.1013 310.4480 81.0201 65.6409 311461.5350 -6.1298 -5.8620 WRITING COORDINATES TO DCD FILE AT STEP 49630000 WRITING COORDINATES TO RESTART FILE AT STEP 49630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49630000 401.325 -92.4306 -62.7676 -92.4306 -415.158 -215.895 -62.7676 -215.895 -488.411 GPRESSURE: 49630000 396.144 89.1496 -95.7064 22.951 -249.787 -148.398 68.696 88.0762 -627.052 PRESSAVG: 49630000 47.4254 35.483 51.4646 35.483 16.1174 32.1551 51.4646 32.1551 8.39521 GPRESSAVG: 49630000 45.9028 34.417 50.0949 35.8066 16.5233 34.1452 50.2546 32.4569 8.97046 TIMING: 49630000 CPU: 73419.1, 0.00861155/step Wall: 73419.1, 0.00861155/step, 0.885076 hours remaining, 3852.597656 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: 49630000 1853.7150 10328.6828 6861.6295 79.8719 -67590.6571 -579.6007 0.0000 0.0000 21866.0001 -27180.3586 308.9995 -49046.3586 -27002.0779 310.0566 -167.4146 -160.2316 312123.6810 23.9793 23.7988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49630000 PRESSURE: 49630500 186.723 -164.839 175.767 -164.839 -405.486 -439.643 175.767 -439.643 427.25 GPRESSURE: 49630500 205.121 -111.498 140.71 -38.2959 -269.613 -374.701 338.83 -475.634 267.802 PRESSAVG: 49630500 57.4917 48.3943 17.0302 48.3943 -37.1131 16.3031 17.0302 16.3031 11.4844 GPRESSAVG: 49630500 59.3375 47.8966 16.098 46.6933 -36.6999 14.1821 16.2776 16.7326 12.0113 TIMING: 49630500 CPU: 73423.3, 0.00841739/step Wall: 73423.3, 0.0084174/step, 0.863952 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49630500 1853.4116 10232.6979 6892.9426 80.3965 -67712.2487 -642.0862 0.0000 0.0000 21889.2058 -27405.6806 309.3274 -49294.8864 -27233.4745 309.4462 69.4957 67.7697 310225.6710 10.6210 11.5496 LDB: ============= START OF LOAD BALANCING ============== 73427.2 LDB: ============== END OF LOAD BALANCING =============== 73427.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73427.2 LDB: ============= START OF LOAD BALANCING ============== 73427.5 LDB: Largest compute 1910 load 0.037707 is 12.6% of average load 0.298089 LDB: Average compute 0.010239 is 3.4% of average load 0.298089 LDB: TIME 73427.6 LOAD: AVG 0.298089 MAX 0.319758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73427.6 LOAD: AVG 0.298089 MAX 0.319758 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73427.6 LOAD: AVG 0.298089 MAX 0.314363 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73427.6 LDB: =============== DONE WITH MIGRATION ================ 73427.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49631000 -209.927 258.761 -485.339 258.761 -91.5819 39.1719 -485.339 39.1719 -114.612 GPRESSURE: 49631000 -218.737 367.177 -410.158 280.806 -120.148 12.3767 -411.484 -85.6149 -21.4473 PRESSAVG: 49631000 11.7719 28.0918 -1.56018 28.0918 24.4603 49.425 -1.56018 49.425 28.1613 GPRESSAVG: 49631000 11.8941 29.3478 -3.92843 28.6284 26.1576 48.1928 -2.4146 50.8285 27.9178 TIMING: 49631000 CPU: 73427.5, 0.00842058/step Wall: 73427.5, 0.00842058/step, 0.86311 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49631000 1867.5240 10382.2876 6765.1203 77.6567 -67924.5194 -597.8829 0.0000 0.0000 22045.4106 -27384.4031 311.5348 -49429.8137 -27211.1640 309.4983 -138.7070 -120.1108 309589.6211 21.4645 21.9899 PRESSURE: 49631500 260.159 -90.5287 -19.3371 -90.5287 305.026 79.8383 -19.3371 79.8383 -30.5783 GPRESSURE: 49631500 380.29 -210.29 93.3425 -188.774 223.8 -55.1699 -139.992 -54.4146 5.04719 PRESSAVG: 49631500 94.6119 -25.5298 1.98626 -25.5298 -47.2476 42.0228 1.98626 42.0228 -23.2388 GPRESSAVG: 49631500 93.9986 -25.2556 1.12947 -24.6746 -45.5654 42.484 0.163233 43.8611 -23.4378 TIMING: 49631500 CPU: 73431.7, 0.00841768/step Wall: 73431.7, 0.00841768/step, 0.861643 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49631500 1928.7291 10260.3599 6866.1781 77.5021 -67993.3367 -531.7017 0.0000 0.0000 21978.9213 -27413.3479 310.5952 -49392.2692 -27242.1425 309.4644 178.2021 203.0456 310521.7943 8.0418 8.3318 PRESSURE: 49632000 -230.191 -448.933 46.1541 -448.933 5.77498 -322.811 46.1541 -322.811 77.1803 GPRESSURE: 49632000 -247.454 -626.875 36.3493 -380.846 165.627 -402.552 -76.1281 -413.374 24.3047 PRESSAVG: 49632000 13.8729 2.56234 1.18646 2.56234 50.1966 -2.41794 1.18646 -2.41794 37.8566 GPRESSAVG: 49632000 14.8826 3.47459 0.0701308 0.211314 50.7912 -1.87926 2.14364 -4.1272 38.5199 TIMING: 49632000 CPU: 73435.9, 0.00837027/step Wall: 73435.9, 0.00837027/step, 0.855628 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49632000 1825.1434 10280.5782 6822.4505 79.5937 -67584.2901 -719.1035 0.0000 0.0000 21959.1107 -27336.5171 310.3153 -49295.6278 -27160.8338 309.6709 -49.0785 -19.1743 311193.6931 33.9754 34.7312 LDB: ============= START OF LOAD BALANCING ============== 73440.7 LDB: ============== END OF LOAD BALANCING =============== 73440.7 LDB: =============== DONE WITH MIGRATION ================ 73440.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73441 LDB: Largest compute 1910 load 0.038318 is 12.9% of average load 0.297160 LDB: Average compute 0.010200 is 3.4% of average load 0.297160 LDB: TIME 73441 LOAD: AVG 0.29716 MAX 0.326423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73441 LOAD: AVG 0.29716 MAX 0.326423 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73441 LOAD: AVG 0.29716 MAX 0.313448 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73441 LDB: =============== DONE WITH MIGRATION ================ 73441 Info: useSync: 1 useProxySync: 0 PRESSURE: 49632500 33.9945 -78.3983 -101.96 -78.3983 -764.977 279.289 -101.96 279.289 -664.819 GPRESSURE: 49632500 215.399 -84.5239 -230.055 261.834 -870.448 236.398 134.489 206.959 -695.819 PRESSAVG: 49632500 54.0221 -28.7118 82.4465 -28.7118 -41.6921 24.9902 82.4465 24.9902 -28.7983 GPRESSAVG: 49632500 54.0099 -30.2053 83.315 -28.1112 -43.256 23.6308 82.8535 23.1918 -28.5167 TIMING: 49632500 CPU: 73440.1, 0.00845798/step Wall: 73440.1, 0.00845798/step, 0.863419 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49632500 1897.0350 10336.2614 6824.2852 76.9619 -67489.0342 -794.8004 0.0000 0.0000 21752.4734 -27396.8177 307.3952 -49149.2911 -27228.2756 310.2877 -465.2671 -450.2895 311878.9495 -5.4894 -5.9209 PRESSURE: 49633000 -324.593 -219.484 200.503 -219.484 -246.322 513.876 200.503 513.876 216.919 GPRESSURE: 49633000 -176.341 -356.202 39.3995 -136.497 -204.038 331.941 233.963 527.89 167.998 PRESSAVG: 49633000 20.5215 11.5222 24.3166 11.5222 -2.60017 -30.2734 24.3166 -30.2734 -44.3871 GPRESSAVG: 49633000 21.7959 11.1101 25.4743 11.7137 -2.38217 -29.9922 24.0911 -29.1653 -46.0775 TIMING: 49633000 CPU: 73444.4, 0.00841815/step Wall: 73444.4, 0.00841815/step, 0.858184 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49633000 1852.7646 10295.0845 6868.3140 88.1599 -67856.4504 -584.0364 0.0000 0.0000 21804.2548 -27531.9090 308.1269 -49336.1638 -27359.7841 309.1622 -117.9986 -70.7936 311454.4348 -8.8219 -8.8879 PRESSURE: 49633500 -751.524 22.1863 64.1562 22.1863 484.891 -30.1915 64.1562 -30.1915 -658.62 GPRESSURE: 49633500 -696.429 -31.111 -57.5134 -57.8266 420.474 4.38308 279.941 -139.054 -578.714 PRESSAVG: 49633500 18.1136 3.19094 -14.256 3.19094 57.4485 27.2921 -14.256 27.2921 13.4347 GPRESSAVG: 49633500 18.4487 4.03999 -16.8445 1.32284 57.3993 26.6148 -15.3276 25.6688 14.1583 TIMING: 49633500 CPU: 73448.6, 0.00841065/step Wall: 73448.6, 0.00841065/step, 0.85625 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49633500 1903.6970 10299.7876 6870.4893 83.5830 -67572.7757 -876.8956 0.0000 0.0000 22056.6281 -27235.4863 311.6933 -49292.1144 -27055.7039 310.0381 -308.4175 -284.8896 311513.1780 29.6656 30.0021 LDB: ============= START OF LOAD BALANCING ============== 73454.1 LDB: ============== END OF LOAD BALANCING =============== 73454.1 LDB: =============== DONE WITH MIGRATION ================ 73454.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73454.5 LDB: Largest compute 1910 load 0.039350 is 13.2% of average load 0.297365 LDB: Average compute 0.010198 is 3.4% of average load 0.297365 LDB: TIME 73454.5 LOAD: AVG 0.297365 MAX 0.321169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73454.5 LOAD: AVG 0.297365 MAX 0.321169 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73454.5 LOAD: AVG 0.297365 MAX 0.313655 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73454.5 LDB: =============== DONE WITH MIGRATION ================ 73454.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49634000 288.353 -124.325 125.814 -124.325 239.761 -90.0861 125.814 -90.0861 30.5351 GPRESSURE: 49634000 455.05 -73.3139 65.9079 -215.941 128.049 -41.3854 -30.6754 -37.792 8.84171 PRESSAVG: 49634000 -45.9448 7.34219 19.0491 7.34219 46.5507 5.1736 19.0491 5.1736 6.24463 GPRESSAVG: 49634000 -46.0587 7.70336 19.7577 5.83469 47.2312 5.53971 17.9706 6.97646 5.99396 TIMING: 49634000 CPU: 73452.8, 0.00840598/step Wall: 73452.8, 0.00840599/step, 0.854609 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49634000 1851.3949 10351.6900 6866.4085 90.1427 -67897.2236 -456.1170 0.0000 0.0000 22032.7631 -27160.9414 311.3561 -49193.7045 -26991.1182 310.8072 186.2163 197.3136 311605.9769 2.2835 2.3888 PRESSURE: 49634500 184.479 192.434 -202.036 192.434 -44.9787 -168.405 -202.036 -168.405 -304.089 GPRESSURE: 49634500 226.254 173.498 -232.701 86.6269 -129.605 -228.418 -302.091 -21.5417 -214.677 PRESSAVG: 49634500 -8.73331 36.3648 -7.05563 36.3648 -5.03895 -1.92622 -7.05563 -1.92622 -8.9516 GPRESSAVG: 49634500 -8.45711 36.2963 -5.78059 38.5831 -4.00291 -3.33675 -5.57621 0.466195 -8.21055 TIMING: 49634500 CPU: 73457, 0.00840208/step Wall: 73457, 0.00840208/step, 0.853044 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49634500 1852.7173 10386.6199 6833.0631 71.1137 -67768.6836 -637.1695 0.0000 0.0000 21782.8183 -27479.5208 307.8240 -49262.3392 -27314.3242 309.6321 -54.8628 -39.3425 311763.1197 -7.5746 -6.8902 WRITING COORDINATES TO DCD FILE AT STEP 49635000 WRITING COORDINATES TO RESTART FILE AT STEP 49635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49635000 -23.8084 283.946 120.714 283.946 -150.057 31.3764 120.714 31.3764 -625.669 GPRESSURE: 49635000 3.77605 349.602 -56.2951 275.112 -161.785 -32.4057 279.325 -1.0569 -529.105 PRESSAVG: 49635000 22.2186 64.0687 14.4773 64.0687 -14.5051 28.8619 14.4773 28.8619 33.6649 GPRESSAVG: 49635000 21.7794 62.9193 16.034 64.3156 -16.2384 30.1607 11.7614 28.3333 35.3487 TIMING: 49635000 CPU: 73461.2, 0.0084272/step Wall: 73461.2, 0.0084272/step, 0.854424 hours remaining, 3852.597656 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: 49635000 1852.4516 10314.7234 6833.9619 82.9266 -67794.2307 -614.3441 0.0000 0.0000 21669.0943 -27655.4170 306.2169 -49324.5113 -27480.1038 308.3811 -266.5115 -229.0378 311957.8673 13.7928 13.6299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49635000 PRESSURE: 49635500 -581.292 173.786 -104.043 173.786 -302.977 217.709 -104.043 217.709 -622.122 GPRESSURE: 49635500 -518.649 215.703 -209.429 339.835 -354.162 154.891 -87.0646 208.703 -626.118 PRESSAVG: 49635500 7.50482 47.6393 -14.3874 47.6393 -55.8307 19.4739 -14.3874 19.4739 -10.5627 GPRESSAVG: 49635500 8.61473 47.1602 -13.8935 48.6871 -54.4234 20.1096 -12.4653 18.6356 -12.7598 TIMING: 49635500 CPU: 73465.4, 0.00836291/step Wall: 73465.4, 0.00836291/step, 0.846745 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49635500 1906.6519 10286.0480 6846.9239 86.6946 -67790.4363 -591.5405 0.0000 0.0000 22103.5376 -27152.1209 312.3563 -49255.6584 -26979.3080 309.7236 -502.1303 -499.6430 312324.7850 -19.6295 -19.5228 LDB: ============= START OF LOAD BALANCING ============== 73467.6 LDB: ============== END OF LOAD BALANCING =============== 73467.6 LDB: =============== DONE WITH MIGRATION ================ 73467.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73467.9 LDB: Largest compute 2941 load 0.040524 is 13.7% of average load 0.295831 LDB: Average compute 0.010176 is 3.4% of average load 0.295831 LDB: TIME 73467.9 LOAD: AVG 0.295831 MAX 0.319929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73467.9 LOAD: AVG 0.295831 MAX 0.319929 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73467.9 LOAD: AVG 0.295831 MAX 0.311252 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73467.9 LDB: =============== DONE WITH MIGRATION ================ 73467.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49636000 -195.028 68.145 465.916 68.145 -571.468 178.686 465.916 178.686 -189.387 GPRESSURE: 49636000 -118.299 78.9065 341.083 184.382 -571.496 160.077 317.172 93.046 -237.641 PRESSAVG: 49636000 -20.2683 35.5818 64.6469 35.5818 1.71022 27.4658 64.6469 27.4658 4.64669 GPRESSAVG: 49636000 -22.6941 34.3775 62.7513 34.2335 2.26578 26.7915 63.5138 27.1308 4.32579 TIMING: 49636000 CPU: 73469.5, 0.00838062/step Wall: 73469.5, 0.00838062/step, 0.847374 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49636000 1927.2250 10365.8157 6865.9577 85.6654 -67676.3594 -683.1960 0.0000 0.0000 21903.4065 -27211.4852 309.5281 -49114.8917 -27044.1784 310.7093 -318.6278 -309.1452 312819.8160 -4.6371 -5.3675 PRESSURE: 49636500 127.236 180.409 -33.3893 180.409 21.7358 115.474 -33.3893 115.474 376.563 GPRESSURE: 49636500 28.2908 65.7376 -77.1726 215.653 82.0785 176.156 -172.43 76.1943 454.817 PRESSAVG: 49636500 28.8371 38.9458 51.2342 38.9458 8.95781 -8.61274 51.2342 -8.61274 22.5573 GPRESSAVG: 49636500 27.5144 39.7557 50.4895 38.9239 9.93597 -8.74581 49.5333 -9.12402 22.68 TIMING: 49636500 CPU: 73473.7, 0.00837788/step Wall: 73473.7, 0.00837788/step, 0.845934 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49636500 1815.3248 10397.1222 6907.6170 74.6594 -68174.6534 -299.2485 0.0000 0.0000 21945.6053 -27333.5733 310.1244 -49279.1786 -27157.3034 309.7774 175.1783 188.3954 311731.6997 20.1174 20.0435 PRESSURE: 49637000 -65.2008 113.628 -134.12 113.628 -364.922 -421.576 -134.12 -421.576 50.5739 GPRESSURE: 49637000 -1.73746 97.4389 -150.122 136.56 -369.919 -349.694 97.0713 -532.076 63.9856 PRESSAVG: 49637000 -26.1161 0.214068 19.9649 0.214068 1.92181 26.0502 19.9649 26.0502 2.91529 GPRESSAVG: 49637000 -25.5948 -2.18978 19.2021 0.551047 2.68459 23.2513 22.138 26.9669 3.81031 TIMING: 49637000 CPU: 73477.9, 0.00837326/step Wall: 73477.9, 0.00837326/step, 0.844304 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49637000 1850.7488 10348.6351 6923.4980 89.3177 -67640.0942 -612.6934 0.0000 0.0000 21989.4098 -27051.1782 310.7435 -49040.5880 -26882.8783 310.6889 -126.5164 -102.5569 311535.1499 -7.0930 -6.3666 LDB: ============= START OF LOAD BALANCING ============== 73481 LDB: ============== END OF LOAD BALANCING =============== 73481 LDB: =============== DONE WITH MIGRATION ================ 73481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73481.3 LDB: Largest compute 2959 load 0.037570 is 12.7% of average load 0.296757 LDB: Average compute 0.010192 is 3.4% of average load 0.296757 LDB: TIME 73481.3 LOAD: AVG 0.296757 MAX 0.315947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73481.3 LOAD: AVG 0.296757 MAX 0.315947 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73481.3 LOAD: AVG 0.296757 MAX 0.312687 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73481.3 LDB: =============== DONE WITH MIGRATION ================ 73481.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49637500 -372.462 339.732 -245.564 339.732 142.832 230.516 -245.564 230.516 183.423 GPRESSURE: 49637500 -277.982 383.773 -221.611 351.138 214.691 231.168 -264.188 130.238 89.7153 PRESSAVG: 49637500 36.5482 40.288 8.13384 40.288 -66.2157 -13.1742 8.13384 -13.1742 24.3234 GPRESSAVG: 49637500 36.388 41.5205 7.69402 38.2297 -63.1746 -11.2134 10.5806 -13.8384 25.4516 TIMING: 49637500 CPU: 73482.1, 0.00841187/step Wall: 73482.1, 0.00841187/step, 0.847029 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49637500 1845.2584 10254.5680 6914.8632 87.7910 -67679.1842 -530.3281 0.0000 0.0000 22114.7558 -26992.2758 312.5148 -49107.0316 -26811.4338 311.6492 -15.4022 8.8083 311694.7984 -1.7814 -0.4450 PRESSURE: 49638000 70.5609 124.413 4.4696 124.413 432.591 44.8287 4.4696 44.8287 316.192 GPRESSURE: 49638000 85.8506 170.351 111.061 318.302 486.716 67.9641 50.9831 56.5972 232.391 PRESSAVG: 49638000 29.6767 98.3728 -44.1049 98.3728 -8.53176 37.9846 -44.1049 37.9846 9.60431 GPRESSAVG: 49638000 29.1966 98.1075 -45.9935 98.4297 -9.45072 38.4316 -44.3337 40.2644 9.47757 TIMING: 49638000 CPU: 73486.3, 0.00837977/step Wall: 73486.3, 0.00837977/step, 0.842632 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49638000 1864.3070 10427.2426 6867.4437 85.3757 -67914.4881 -362.5991 0.0000 0.0000 22087.0814 -26945.6368 312.1237 -49032.7182 -26780.6254 311.8214 273.1146 268.3191 310402.5947 10.2498 9.7412 PRESSURE: 49638500 110.019 364.9 202.423 364.9 -238.634 25.1604 202.423 25.1604 -281.333 GPRESSURE: 49638500 -94.2613 362.699 165.119 273.477 -29.9257 24.171 136.833 -3.49969 -254.468 PRESSAVG: 49638500 57.9301 69.2234 -6.17646 69.2234 -7.2373 51.9605 -6.17646 51.9605 -1.6921 GPRESSAVG: 49638500 57.7186 66.572 -3.71439 68.6847 -8.19497 49.3562 -6.17139 52.6918 -0.489512 TIMING: 49638500 CPU: 73490.5, 0.00841844/step Wall: 73490.5, 0.00841844/step, 0.845352 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49638500 1874.1675 10410.4235 6953.0051 73.7455 -67909.8408 -627.4343 0.0000 0.0000 21902.1689 -27323.7646 309.5106 -49225.9335 -27151.7763 310.7593 -136.6492 -126.2182 312066.2705 16.3336 16.3447 LDB: ============= START OF LOAD BALANCING ============== 73494.5 LDB: ============== END OF LOAD BALANCING =============== 73494.5 LDB: =============== DONE WITH MIGRATION ================ 73494.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73494.8 LDB: Largest compute 754 load 0.039026 is 13.2% of average load 0.296243 LDB: Average compute 0.010190 is 3.4% of average load 0.296243 LDB: TIME 73494.8 LOAD: AVG 0.296243 MAX 0.318701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73494.8 LOAD: AVG 0.296243 MAX 0.318701 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73494.8 LOAD: AVG 0.296243 MAX 0.312424 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73494.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73494.8 PRESSURE: 49639000 568.947 415.281 179.406 415.281 796.024 -369.071 179.406 -369.071 -256.594 GPRESSURE: 49639000 430.474 300.706 104.505 358.647 771.931 -477.373 191.859 -177.337 -23.2824 PRESSAVG: 49639000 60.5889 46.2213 54.0737 46.2213 -49.1695 45.9124 54.0737 45.9124 -42.9077 GPRESSAVG: 49639000 59.559 47.6792 52.9737 45.0892 -47.1896 45.8716 56.1982 45.4013 -43.7822 TIMING: 49639000 CPU: 73494.8, 0.0084686/step Wall: 73494.8, 0.0084686/step, 0.849213 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49639000 1874.9554 10347.4439 6812.9547 77.5567 -68043.9352 -300.5501 0.0000 0.0000 21923.1604 -27308.4141 309.8073 -49231.5746 -27138.2523 310.4962 369.4594 393.0412 311527.0964 -10.4961 -10.4709 PRESSURE: 49639500 85.1129 -71.7807 65.2792 -71.7807 -107.97 -158.4 65.2792 -158.4 534.908 GPRESSURE: 49639500 179.883 -21.7366 107.216 -49.4248 -133.042 -170.55 -7.60393 -292.76 509.265 PRESSAVG: 49639500 62.2158 23.0199 41.4675 23.0199 -70.4299 -31.3318 41.4675 -31.3318 -32.6212 GPRESSAVG: 49639500 64.9287 23.757 42.358 23.0056 -72.1087 -30.2121 38.7928 -33.3771 -31.8723 TIMING: 49639500 CPU: 73499, 0.00841239/step Wall: 73499, 0.00841239/step, 0.842408 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49639500 1835.0855 10297.3950 6899.0754 83.7182 -67709.3520 -664.1268 0.0000 0.0000 21800.7703 -27457.4344 308.0777 -49258.2047 -27283.3477 308.9961 170.6837 185.3687 311727.4994 -13.6118 -13.0174 WRITING COORDINATES TO DCD FILE AT STEP 49640000 WRITING COORDINATES TO RESTART FILE AT STEP 49640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49640000 -435.727 84.5542 25.5534 84.5542 157.388 498.468 25.5534 498.468 569.831 GPRESSURE: 49640000 -435.074 183.944 -49.496 22.7505 207.793 438.799 96.6048 301.023 551.821 PRESSAVG: 49640000 45.3488 -32.24 -4.73778 -32.24 -4.31536 5.42635 -4.73778 5.42635 -29.5183 GPRESSAVG: 49640000 45.1692 -32.4444 -3.11562 -29.8409 -2.92882 8.46028 -4.21509 6.13062 -28.1979 TIMING: 49640000 CPU: 73503.2, 0.00850715/step Wall: 73503.2, 0.00850715/step, 0.850715 hours remaining, 3852.597656 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: 49640000 1850.1128 10372.9025 6810.7350 90.0453 -67891.0690 -617.1655 0.0000 0.0000 22135.7413 -27248.6975 312.8113 -49384.4388 -27070.3654 310.5732 97.1642 108.1801 311700.9739 3.8384 4.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49640000 LDB: ============= START OF LOAD BALANCING ============== 73508 LDB: ============== END OF LOAD BALANCING =============== 73508 LDB: =============== DONE WITH MIGRATION ================ 73508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73508.3 LDB: Largest compute 754 load 0.042075 is 14.2% of average load 0.296690 LDB: Average compute 0.010192 is 3.4% of average load 0.296690 LDB: TIME 73508.3 LOAD: AVG 0.29669 MAX 0.3191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73508.3 LOAD: AVG 0.29669 MAX 0.3191 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73508.3 LOAD: AVG 0.29669 MAX 0.312929 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73508.3 LDB: =============== DONE WITH MIGRATION ================ 73508.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49640500 -136.899 112.88 340.438 112.88 -486.269 248.974 340.438 248.974 -206.038 GPRESSURE: 49640500 -131.789 82.1964 240.387 247.969 -415.534 295.101 198.998 86.2957 -223.249 PRESSAVG: 49640500 -14.5172 -35.9746 47.6563 -35.9746 -28.8491 25.2007 47.6563 25.2007 2.04202 GPRESSAVG: 49640500 -12.9032 -36.8405 46.6104 -36.0753 -27.9561 24.356 45.7462 25.466 1.76034 TIMING: 49640500 CPU: 73507.5, 0.00847422/step Wall: 73507.5, 0.00847422/step, 0.846245 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49640500 1834.7777 10345.1082 6892.8713 78.8840 -67678.4880 -646.0310 0.0000 0.0000 21932.3578 -27240.5199 309.9372 -49172.8777 -27069.8006 310.8131 -276.4021 -256.8576 312311.9869 -13.7748 -13.0330 PRESSURE: 49641000 331.015 -176.129 127.432 -176.129 -385.135 -206.307 127.432 -206.307 258.333 GPRESSURE: 49641000 476.318 -22.8953 24.2243 0.681848 -232.395 0.404429 54.5879 -182.103 44.3904 PRESSAVG: 49641000 -36.1066 -18.581 31.4132 -18.581 -31.5519 23.8446 31.4132 23.8446 27.5595 GPRESSAVG: 49641000 -35.8319 -16.7188 31.2337 -20.4588 -30.6434 21.5792 32.3814 22.1395 28.5925 TIMING: 49641000 CPU: 73511.7, 0.00839761/step Wall: 73511.7, 0.00839761/step, 0.837428 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49641000 1896.0331 10380.3837 6859.8453 77.2695 -67590.0057 -555.8146 0.0000 0.0000 21855.7874 -27076.5013 308.8552 -48932.2887 -26908.2180 310.5584 68.0709 96.1045 311356.9385 -13.3664 -12.6276 PRESSURE: 49641500 512.873 -320.905 357.909 -320.905 730.684 26.2205 357.909 26.2205 -148.771 GPRESSURE: 49641500 503.166 -348.227 243 -260.382 599.444 -52.8859 371.591 -11.4944 77.1614 PRESSAVG: 49641500 -19.2444 -38.9217 9.40721 -38.9217 53.9339 -72.7029 9.40721 -72.7029 -7.54009 GPRESSAVG: 49641500 -20.0215 -41.0724 8.81519 -37.9639 54.2481 -71.8193 6.40551 -75.0907 -6.96366 TIMING: 49641500 CPU: 73515.8, 0.00837862/step Wall: 73515.8, 0.00837862/step, 0.834371 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49641500 1859.8513 10295.6435 6843.6865 76.6899 -68085.1892 -509.8288 0.0000 0.0000 22033.5382 -27485.6086 311.3671 -49519.1468 -27311.1046 310.2254 364.9286 393.2572 310530.8722 9.0498 9.0876 LDB: ============= START OF LOAD BALANCING ============== 73521.4 LDB: ============== END OF LOAD BALANCING =============== 73521.4 LDB: =============== DONE WITH MIGRATION ================ 73521.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73521.8 LDB: Largest compute 754 load 0.041954 is 14.1% of average load 0.296528 LDB: Average compute 0.010213 is 3.4% of average load 0.296528 LDB: TIME 73521.8 LOAD: AVG 0.296528 MAX 0.319023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73521.8 LOAD: AVG 0.296528 MAX 0.319023 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73521.8 LOAD: AVG 0.296528 MAX 0.312229 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73521.8 LDB: =============== DONE WITH MIGRATION ================ 73521.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49642000 124.417 -167.447 -388.885 -167.447 294.695 94.8402 -388.885 94.8402 -201.609 GPRESSURE: 49642000 234.389 -117.433 -424.441 14.1241 223.389 42.6417 -228.61 152.226 -194.61 PRESSAVG: 49642000 -51.4419 9.34514 3.97982 9.34514 42.987 16.5502 3.97982 16.5502 19.761 GPRESSAVG: 49642000 -50.5058 10.8738 1.55583 10.3723 42.4379 16.9846 6.2561 18.6698 19.8776 TIMING: 49642000 CPU: 73520.1, 0.00842679/step Wall: 73520.1, 0.00842679/step, 0.837997 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49642000 1891.2866 10278.9650 6890.9558 80.2300 -68356.7133 -362.1161 0.0000 0.0000 21705.5423 -27871.8497 306.7320 -49577.3920 -27699.2182 308.6686 72.5011 87.7225 311011.0823 3.7687 3.9366 PRESSURE: 49642500 46.6829 134.143 -49.4245 134.143 -150.34 78.1064 -49.4245 78.1064 303.013 GPRESSURE: 49642500 73.8456 -199.692 -145.645 186.673 -105.488 197.348 -137.789 -126.546 316.869 PRESSAVG: 49642500 -16.7891 49.6511 -29.7089 49.6511 7.19073 -48.2254 -29.7089 -48.2254 -10.062 GPRESSAVG: 49642500 -14.6357 50.3756 -30.2044 50.8114 6.44481 -49.6154 -32.4049 -49.6159 -10.0968 TIMING: 49642500 CPU: 73524.3, 0.00838248/step Wall: 73524.3, 0.00838248/step, 0.832427 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49642500 1849.4584 10287.0320 6875.9413 88.9003 -67974.0546 -479.5771 0.0000 0.0000 21804.0164 -27548.2834 308.1236 -49352.2997 -27377.0656 308.7059 66.4518 95.0757 310989.7204 -6.5535 -6.0959 PRESSURE: 49643000 -300.87 -98.7907 -216.055 -98.7907 388.049 -100.46 -216.055 -100.46 561.936 GPRESSURE: 49643000 -129.713 23.6517 -229.269 28.0011 357.764 -228.933 -356.562 -279.567 486.334 PRESSAVG: 49643000 -7.06075 -8.95083 9.10039 -8.95083 -3.8408 -20.1375 9.10039 -20.1375 -16.4289 GPRESSAVG: 49643000 -7.35596 -8.77453 9.85966 -9.0481 -2.91911 -17.7984 8.00056 -17.9543 -18.4186 TIMING: 49643000 CPU: 73528.4, 0.00838777/step Wall: 73528.4, 0.00838777/step, 0.831787 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49643000 1859.7340 10251.2972 6848.3313 70.0675 -67972.3102 -472.8205 0.0000 0.0000 21903.9849 -27511.7158 309.5363 -49415.7007 -27345.7340 309.1872 216.3715 238.1282 311457.5454 -9.1101 -9.5646 PRESSURE: 49643500 755.699 64.3097 -51.6479 64.3097 231.916 8.21605 -51.6479 8.21605 569.137 GPRESSURE: 49643500 662.63 115.051 -82.39 196.174 396.22 -203.377 195.837 37.0959 515.206 PRESSAVG: 49643500 -16.1786 38.3202 55.898 38.3202 -8.03014 10.3369 55.898 10.3369 4.69931 GPRESSAVG: 49643500 -16.3777 37.9033 55.8207 37.9116 -7.30207 9.74581 57.288 7.32312 3.88176 TIMING: 49643500 CPU: 73532.6, 0.00831782/step Wall: 73532.6, 0.00831782/step, 0.823695 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49643500 1843.9457 10282.5500 6832.2416 90.8574 -68080.0877 -411.8296 0.0000 0.0000 22095.8285 -27346.4940 312.2473 -49442.3225 -27170.2338 309.5905 518.9176 524.6853 311498.8659 -6.5031 -6.5993 LDB: ============= START OF LOAD BALANCING ============== 73534.8 LDB: ============== END OF LOAD BALANCING =============== 73534.8 LDB: =============== DONE WITH MIGRATION ================ 73534.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73535.2 LDB: Largest compute 1888 load 0.037705 is 12.7% of average load 0.297006 LDB: Average compute 0.010196 is 3.4% of average load 0.297006 LDB: TIME 73535.2 LOAD: AVG 0.297006 MAX 0.319486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73535.2 LOAD: AVG 0.297006 MAX 0.319486 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73535.2 LOAD: AVG 0.297006 MAX 0.313127 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73535.2 LDB: =============== DONE WITH MIGRATION ================ 73535.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49644000 601.767 -73.2985 -227.062 -73.2985 -2.15477 135.74 -227.062 135.74 637.233 GPRESSURE: 49644000 622.678 -51.5517 -314.347 -138.481 82.7764 144.298 -15.163 370.165 597.905 PRESSAVG: 49644000 -16.5376 6.87504 -19.1301 6.87504 49.4454 -59.4731 -19.1301 -59.4731 30.9654 GPRESSAVG: 49644000 -16.6691 4.62657 -17.7475 6.14021 49.93 -59.3009 -17.529 -59.4683 31.2658 TIMING: 49644000 CPU: 73536.8, 0.00838208/step Wall: 73536.8, 0.00838208/step, 0.828894 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49644000 1851.0584 10441.3036 6867.0028 81.3402 -67950.5388 -475.5257 0.0000 0.0000 22012.5631 -27172.7964 311.0706 -49185.3595 -27004.3257 310.6219 412.2819 434.4531 310967.1189 21.2911 21.5089 PRESSURE: 49644500 -450.309 -258.713 21.819 -258.713 315.345 -210.221 21.819 -210.221 -204.355 GPRESSURE: 49644500 -282.866 -164.751 60.5975 -63.4042 173.073 -215.521 -143.481 -290.087 -201.847 PRESSAVG: 49644500 25.871 1.62374 -11.9703 1.62374 -30.9553 2.6331 -11.9703 2.6331 -18.4335 GPRESSAVG: 49644500 25.001 2.90633 -13.7694 -0.26396 -28.6329 2.11729 -12.1375 3.40501 -20.0894 TIMING: 49644500 CPU: 73541, 0.00836886/step Wall: 73541, 0.00836886/step, 0.826425 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49644500 1891.3119 10225.7479 6841.2587 86.4221 -67780.6644 -521.1116 0.0000 0.0000 22092.1299 -27164.9056 312.1950 -49257.0355 -26984.7209 310.6585 -113.1062 -103.8804 310940.0740 -7.8392 -7.9071 WRITING COORDINATES TO DCD FILE AT STEP 49645000 WRITING COORDINATES TO RESTART FILE AT STEP 49645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49645000 111.004 -200.957 -312.344 -200.957 70.3585 -137.955 -312.344 -137.955 204.327 GPRESSURE: 49645000 182.687 -62.5262 -259.398 -68.2386 167.845 -126.521 -368.15 -148.261 92.1382 PRESSAVG: 49645000 -29.1831 47.4565 37.6843 47.4565 -10.9958 -22.0383 37.6843 -22.0383 4.93579 GPRESSAVG: 49645000 -28.3716 46.8637 38.8056 51.227 -9.49268 -23.1877 38.9745 -22.0674 4.05129 TIMING: 49645000 CPU: 73545.2, 0.00847117/step Wall: 73545.2, 0.00847117/step, 0.835352 hours remaining, 3852.597656 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: 49645000 1880.5968 10439.1474 6859.9104 94.8962 -67830.0358 -476.8286 0.0000 0.0000 21968.4491 -27063.8645 310.4472 -49032.3136 -26902.6224 310.5920 128.5632 147.5567 313195.0671 -11.7477 -11.2710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49645000 LDB: ============= START OF LOAD BALANCING ============== 73548.3 LDB: ============== END OF LOAD BALANCING =============== 73548.3 LDB: =============== DONE WITH MIGRATION ================ 73548.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73548.6 LDB: Largest compute 754 load 0.039007 is 13.2% of average load 0.296287 LDB: Average compute 0.010180 is 3.4% of average load 0.296287 LDB: TIME 73548.6 LOAD: AVG 0.296287 MAX 0.32206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73548.6 LOAD: AVG 0.296287 MAX 0.32206 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73548.6 LOAD: AVG 0.296287 MAX 0.312444 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73548.6 LDB: =============== DONE WITH MIGRATION ================ 73548.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49645500 -251.884 -122.016 -86.1227 -122.016 -94.5757 -131.608 -86.1227 -131.608 681.736 GPRESSURE: 49645500 -250.895 -220.446 -226.978 -165.464 -118.922 -121.428 247.244 -174.331 796.092 PRESSAVG: 49645500 15.2189 42.8911 4.71461 42.8911 7.82025 13.4621 4.71461 13.4621 5.27462 GPRESSAVG: 49645500 15.0975 42.1295 5.14186 44.4843 7.003 12.7348 4.29645 12.2227 5.68548 TIMING: 49645500 CPU: 73549.4, 0.00835431/step Wall: 73549.4, 0.00835431/step, 0.822668 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49645500 1894.5389 10301.3436 6939.7205 85.2431 -67909.8750 -467.9723 0.0000 0.0000 22097.8448 -27059.1563 312.2758 -49157.0011 -26886.6091 310.5508 111.7589 142.0914 311455.0702 9.4379 9.2620 PRESSURE: 49646000 -456.044 31.5979 -194.309 31.5979 38.975 -471.199 -194.309 -471.199 129.225 GPRESSURE: 49646000 -232.712 -40.156 -109.674 -23.0386 -75.2209 -576.389 -76.3522 -380.788 51.1833 PRESSAVG: 49646000 12.2024 -35.5223 15.57 -35.5223 -34.6269 17.9404 15.57 17.9404 -19.1626 GPRESSAVG: 49646000 12.9511 -37.0519 15.5521 -35.936 -34.0071 19.0472 15.0826 18.9902 -19.4929 TIMING: 49646000 CPU: 73553.6, 0.0083313/step Wall: 73553.6, 0.00833129/step, 0.819244 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49646000 1908.3091 10315.5575 6899.8677 86.1557 -67426.0862 -781.3640 0.0000 0.0000 21726.3144 -27271.2457 307.0255 -48997.5601 -27104.1135 310.4647 -95.9478 -85.5832 311523.8554 -13.8624 -13.5163 PRESSURE: 49646500 409.519 69.7734 -32.941 69.7734 60.2639 138.099 -32.941 138.099 -186.91 GPRESSURE: 49646500 276.966 -100.746 -35.857 -84.205 122.214 55.8602 204.99 124.09 -58.582 PRESSAVG: 49646500 74.0847 -15.3217 31.6845 -15.3217 -43.4048 -5.08712 31.6845 -5.08712 -28.3085 GPRESSAVG: 49646500 74.9986 -13.4191 29.9613 -14.2203 -43.0983 -3.98087 33.9458 -5.66519 -31.0446 TIMING: 49646500 CPU: 73557.8, 0.00838371/step Wall: 73557.8, 0.00838371/step, 0.823234 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49646500 1837.4558 10446.8694 6929.0893 84.8007 -67637.7161 -741.4582 0.0000 0.0000 22130.2084 -26950.7506 312.7331 -49080.9590 -26770.8013 310.2429 94.2911 113.5327 311577.1472 0.7905 0.2852 LDB: ============= START OF LOAD BALANCING ============== 73561.7 LDB: ============== END OF LOAD BALANCING =============== 73561.7 LDB: =============== DONE WITH MIGRATION ================ 73561.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73562 LDB: Largest compute 1888 load 0.037156 is 12.5% of average load 0.296388 LDB: Average compute 0.010187 is 3.4% of average load 0.296388 LDB: TIME 73562 LOAD: AVG 0.296388 MAX 0.315744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73562 LOAD: AVG 0.296388 MAX 0.315744 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73562 LOAD: AVG 0.296388 MAX 0.312135 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73562 LDB: =============== DONE WITH MIGRATION ================ 73562 Info: useSync: 1 useProxySync: 0 PRESSURE: 49647000 627.095 -267.558 181.228 -267.558 923.018 19.7143 181.228 19.7143 413.565 GPRESSURE: 49647000 604.247 -93.3382 112.169 -166.663 864.589 144.862 16.4545 141.945 558.726 PRESSAVG: 49647000 -24.5185 -33.4925 7.04755 -33.4925 29.3887 -37.7237 7.04755 -37.7237 -1.41341 GPRESSAVG: 49647000 -23.1022 -34.4272 8.80457 -34.0831 29.2207 -38.7198 5.59781 -37.9399 0.0186638 TIMING: 49647000 CPU: 73561.9, 0.00839247/step Wall: 73561.9, 0.00839247/step, 0.822928 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49647000 1796.8790 10382.4209 6880.4205 88.7134 -68102.5047 -372.8786 0.0000 0.0000 22107.3357 -27219.6138 312.4099 -49326.9495 -27032.6242 311.4872 654.5592 675.8540 310669.5814 1.1523 2.0457 PRESSURE: 49647500 35.8757 -38.6892 -81.6204 -38.6892 156.645 127.829 -81.6204 127.829 -46.5787 GPRESSURE: 49647500 108.337 193.971 -84.1873 -94.4953 77.3487 184.815 -146.126 153.779 -95.748 PRESSAVG: 49647500 27.9696 -45.6312 24.9435 -45.6312 6.42384 -21.3102 24.9435 -21.3102 27.2191 GPRESSAVG: 49647500 29.7701 -45.9286 25.6246 -46.8679 4.48223 -22.9652 25.3805 -22.1861 27.6572 TIMING: 49647500 CPU: 73566.1, 0.00836545/step Wall: 73566.1, 0.00836545/step, 0.819117 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49647500 1891.9871 10245.3544 6895.0464 87.6479 -67689.8651 -827.5306 0.0000 0.0000 21856.7754 -27540.5845 308.8691 -49397.3599 -27356.5108 310.4283 48.6472 29.9793 310528.1058 20.5375 20.6365 PRESSURE: 49648000 -728.221 -179.342 -163.864 -179.342 1011.3 -123.362 -163.864 -123.362 -447.467 GPRESSURE: 49648000 -647.564 -308.424 -92.2962 -91.8174 927.594 117.516 75.323 -15.432 -335.432 PRESSAVG: 49648000 -22.5223 -29.1215 60.9002 -29.1215 51.8489 22.5134 60.9002 22.5134 2.67359 GPRESSAVG: 49648000 -21.8352 -30.4612 62.112 -30.6904 51.7192 24.7772 61.1938 22.7038 1.30409 TIMING: 49648000 CPU: 73570.3, 0.00843797/step Wall: 73570.3, 0.00843797/step, 0.825046 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49648000 1928.2277 10314.3008 6916.2028 75.4068 -67932.9790 -307.7449 0.0000 0.0000 22022.3645 -26984.2213 311.2092 -49006.5859 -26820.7541 310.7785 -54.7953 -18.4674 311299.1531 10.6667 10.3960 LDB: ============= START OF LOAD BALANCING ============== 73575.1 LDB: ============== END OF LOAD BALANCING =============== 73575.1 LDB: =============== DONE WITH MIGRATION ================ 73575.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73575.5 LDB: Largest compute 754 load 0.042454 is 14.3% of average load 0.296607 LDB: Average compute 0.010170 is 3.4% of average load 0.296607 LDB: TIME 73575.5 LOAD: AVG 0.296607 MAX 0.321048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73575.5 LOAD: AVG 0.296607 MAX 0.321048 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73575.5 LOAD: AVG 0.296607 MAX 0.31262 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73575.5 LDB: =============== DONE WITH MIGRATION ================ 73575.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49648500 74.6078 102.476 84.7243 102.476 -241.792 -189.217 84.7243 -189.217 -413.365 GPRESSURE: 49648500 7.51397 83.8799 148.936 169.023 -195.288 -265.478 -37.946 27.1225 -275.112 PRESSAVG: 49648500 -57.3413 -18.5018 27.0606 -18.5018 54.2826 -73.4356 27.0606 -73.4356 -19.0891 GPRESSAVG: 49648500 -56.4903 -18.5899 26.4548 -17.2143 55.2192 -72.959 27.4863 -74.2117 -19.1387 TIMING: 49648500 CPU: 73574.6, 0.00848748/step Wall: 73574.6, 0.00848747/step, 0.828708 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49648500 1826.7685 10345.0079 6892.8773 83.9797 -67812.3651 -562.4479 0.0000 0.0000 21917.6268 -27308.5529 309.7291 -49226.1797 -27135.4331 311.5949 -193.5165 -154.2955 312233.6319 -7.3826 -6.8032 PRESSURE: 49649000 385.086 52.5563 254.383 52.5563 -189.877 -207.335 254.383 -207.335 -23.701 GPRESSURE: 49649000 279.01 63.2526 325.158 147.655 -276.694 -240.745 113.088 -183.135 182.473 PRESSAVG: 49649000 -71.3222 -11.8739 24.4731 -11.8739 62.308 38.0494 24.4731 38.0494 -14.4037 GPRESSAVG: 49649000 -73.0709 -13.0148 23.4209 -10.6923 62.833 38.4598 26.0046 38.8782 -14.8471 TIMING: 49649000 CPU: 73578.8, 0.00840329/step Wall: 73578.8, 0.0084033/step, 0.819321 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49649000 1882.3477 10380.7302 6892.5986 70.6868 -68074.2709 -458.3380 0.0000 0.0000 21941.7527 -27364.4929 310.0700 -49306.2456 -27185.7548 310.1426 57.1693 61.5965 310645.9557 -7.8059 -8.3616 PRESSURE: 49649500 125.952 307.672 78.4544 307.672 -532.924 -186.268 78.4544 -186.268 -273.636 GPRESSURE: 49649500 -37.4562 371.712 28.0876 414.518 -363.107 -77.687 293.263 -148.615 -293.152 PRESSAVG: 49649500 -37.3474 25.4836 -2.35367 25.4836 94.2821 16.7255 -2.35367 16.7255 18.8409 GPRESSAVG: 49649500 -36.536 26.8571 -1.07328 25.6889 94.1263 16.5812 -0.929415 16.0908 17.1926 TIMING: 49649500 CPU: 73583, 0.00843146/step Wall: 73583, 0.00843146/step, 0.820897 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49649500 1888.1806 10215.5700 6901.4015 84.6198 -67974.9074 -598.3523 0.0000 0.0000 21921.6751 -27561.8128 309.7863 -49483.4879 -27395.7082 309.5312 -226.8692 -231.2381 311062.2333 25.2586 24.9276 LDB: ============= START OF LOAD BALANCING ============== 73588.6 LDB: ============== END OF LOAD BALANCING =============== 73588.6 LDB: =============== DONE WITH MIGRATION ================ 73588.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73589 LDB: Largest compute 754 load 0.041657 is 14.1% of average load 0.296221 LDB: Average compute 0.010215 is 3.4% of average load 0.296221 LDB: TIME 73589 LOAD: AVG 0.296221 MAX 0.330332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73589 LOAD: AVG 0.296221 MAX 0.330332 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73589 LOAD: AVG 0.296221 MAX 0.312036 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73589 LDB: =============== DONE WITH MIGRATION ================ 73589 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49650000 WRITING COORDINATES TO RESTART FILE AT STEP 49650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49650000 -121.75 152.585 -39.5716 152.585 -465.117 -364.408 -39.5716 -364.408 -163.111 GPRESSURE: 49650000 -185.784 179.089 -46.0341 199.663 -391.133 -304.574 71.629 -235.386 -208.16 PRESSAVG: 49650000 35.214 55.5347 19.1857 55.5347 -20.0192 24.1721 19.1857 24.1721 16.5594 GPRESSAVG: 49650000 34.5834 56.8447 21.2026 56.0891 -20.4571 22.5392 17.6731 26.5159 14.3865 TIMING: 49650000 CPU: 73587.3, 0.00852009/step Wall: 73587.3, 0.00852009/step, 0.828342 hours remaining, 3852.597656 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: 49650000 1884.0893 10321.6708 6855.3092 89.8203 -67948.1767 -557.7808 0.0000 0.0000 21768.6119 -27586.4560 307.6232 -49355.0679 -27421.5393 308.9930 -249.9926 -261.6923 311582.6874 10.5847 9.5043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49650000 PRESSURE: 49650500 -506.007 253.836 -80.8235 253.836 -230.769 -0.437689 -80.8235 -0.437689 148.133 GPRESSURE: 49650500 -385.729 338.771 -44.8365 244.34 -249.126 -107.048 31.2742 -19.1236 143.085 PRESSAVG: 49650500 -40.9059 23.9209 16.4429 23.9209 20.5718 -9.01864 16.4429 -9.01864 6.22384 GPRESSAVG: 49650500 -42.138 24.3988 17.6714 24.1989 18.5815 -8.35567 15.6444 -8.69248 8.81665 TIMING: 49650500 CPU: 73591.5, 0.00838034/step Wall: 73591.5, 0.00838034/step, 0.813592 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49650500 1842.5228 10391.0308 6834.1085 68.3914 -67891.9719 -550.8335 0.0000 0.0000 21929.8808 -27376.8711 309.9022 -49306.7518 -27209.6340 308.8080 -196.2144 -163.9233 311912.9596 -4.7034 -4.9133 PRESSURE: 49651000 165.14 307.465 3.34348 307.465 -3.98468 11.4925 3.34348 11.4925 361.81 GPRESSURE: 49651000 131.952 380.503 110.28 271.743 95.595 80.5201 147.424 -98.3607 304.349 PRESSAVG: 49651000 -12.6324 2.6776 -33.1654 2.6776 44.9018 40.1833 -33.1654 40.1833 0.919142 GPRESSAVG: 49651000 -11.426 3.66599 -34.1483 0.175463 42.1661 41.4015 -31.1117 38.6131 1.58841 TIMING: 49651000 CPU: 73595.7, 0.00838919/step Wall: 73595.7, 0.00838919/step, 0.813285 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49651000 1841.8037 10341.1747 6856.2926 78.6608 -67838.8753 -455.8843 0.0000 0.0000 21681.9664 -27494.8616 306.3988 -49176.8279 -27323.8544 310.2153 174.3218 177.2985 311566.0939 11.0628 10.7762 PRESSURE: 49651500 -533.399 -23.7973 196.555 -23.7973 134.058 220.333 196.555 220.333 -358.585 GPRESSURE: 49651500 -552.672 4.51256 127.196 -28.8293 113.561 30.9467 282.632 105.712 -273.963 PRESSAVG: 49651500 22.6257 71.4827 29.739 71.4827 -25.3489 -26.164 29.739 -26.164 2.14526 GPRESSAVG: 49651500 23.6766 70.4723 30.8723 71.3412 -25.8462 -26.2284 31.331 -27.0837 0.835688 TIMING: 49651500 CPU: 73599.9, 0.00841692/step Wall: 73599.9, 0.00841692/step, 0.814804 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49651500 1831.9315 10353.7598 6846.2846 98.5745 -67675.0487 -797.0153 0.0000 0.0000 21886.6658 -27454.8479 309.2915 -49341.5136 -27291.9174 309.0087 -252.6418 -237.6911 311795.0837 -0.1927 -0.4446 LDB: ============= START OF LOAD BALANCING ============== 73602.1 LDB: ============== END OF LOAD BALANCING =============== 73602.1 LDB: =============== DONE WITH MIGRATION ================ 73602.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73602.5 LDB: Largest compute 754 load 0.040680 is 13.7% of average load 0.297914 LDB: Average compute 0.010192 is 3.4% of average load 0.297914 LDB: TIME 73602.5 LOAD: AVG 0.297914 MAX 0.329762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73602.5 LOAD: AVG 0.297914 MAX 0.329762 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73602.5 LOAD: AVG 0.297914 MAX 0.313735 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73602.5 LDB: =============== DONE WITH MIGRATION ================ 73602.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49652000 -413.782 131.719 68.893 131.719 485.626 -172.446 68.893 -172.446 -288.895 GPRESSURE: 49652000 -255.595 203.16 146.16 -60.3544 419.997 -129.91 -1.11568 -267.724 -305.212 PRESSAVG: 49652000 -13.8699 45.8484 40.0354 45.8484 35.9627 37.5255 40.0354 37.5255 4.83716 GPRESSAVG: 49652000 -14.1154 47.2356 41.7866 43.8738 35.3663 38.8038 37.7896 38.0592 6.59925 TIMING: 49652000 CPU: 73604.1, 0.00837898/step Wall: 73604.1, 0.00837898/step, 0.809968 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49652000 1889.7524 10358.3698 6863.8280 80.9433 -67787.3321 -542.9765 0.0000 0.0000 21804.8535 -27332.5616 308.1354 -49137.4151 -27159.7029 309.2183 -72.3503 -46.9363 312329.8368 8.9767 9.2834 PRESSURE: 49652500 -277.496 -144.479 -49.3637 -144.479 236.791 37.6331 -49.3637 37.6331 -134.051 GPRESSURE: 49652500 -227.535 -17.1428 -61.6837 113.056 262.344 58.5363 -47.1733 181.685 -145.899 PRESSAVG: 49652500 19.748 9.94229 12.4419 9.94229 -41.7446 19.0879 12.4419 19.0879 19.677 GPRESSAVG: 49652500 22.4911 10.6178 11.3126 9.22128 -41.3413 22.1021 13.7237 20.7247 17.7868 TIMING: 49652500 CPU: 73608.2, 0.00829347/step Wall: 73608.2, 0.00829347/step, 0.800551 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49652500 1860.2748 10457.1159 6808.6028 89.5972 -67652.4520 -666.3411 0.0000 0.0000 21980.9458 -27122.2566 310.6238 -49103.2024 -26953.7501 310.0162 -58.2520 -37.0299 312646.9404 -0.7732 -0.3545 PRESSURE: 49653000 -196.994 157.371 -406.531 157.371 -657.562 -188.151 -406.531 -188.151 -581.972 GPRESSURE: 49653000 -126.65 259.295 -250.905 215.529 -590.066 49.9967 -339.567 -136.33 -693.129 PRESSAVG: 49653000 -2.39699 -44.1108 -7.69081 -44.1108 70.9279 80.4151 -7.69081 80.4151 -9.23115 GPRESSAVG: 49653000 -1.91596 -45.7018 -7.03632 -43.0291 69.5777 81.1262 -8.00952 79.5501 -8.96927 TIMING: 49653000 CPU: 73612.4, 0.00831617/step Wall: 73612.4, 0.00831617/step, 0.801586 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49653000 1849.5518 10164.3020 6845.0265 81.5898 -67771.8775 -650.8797 0.0000 0.0000 22109.3381 -27372.9491 312.4382 -49482.2871 -27195.0378 310.1726 -478.8425 -469.9485 312128.8878 19.7666 19.5641 LDB: ============= START OF LOAD BALANCING ============== 73615.4 LDB: ============== END OF LOAD BALANCING =============== 73615.4 LDB: =============== DONE WITH MIGRATION ================ 73615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73615.8 LDB: Largest compute 754 load 0.042288 is 14.2% of average load 0.297648 LDB: Average compute 0.010226 is 3.4% of average load 0.297648 LDB: TIME 73615.8 LOAD: AVG 0.297648 MAX 0.328113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73615.8 LOAD: AVG 0.297648 MAX 0.328113 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73615.8 LOAD: AVG 0.297648 MAX 0.313751 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73615.8 LDB: =============== DONE WITH MIGRATION ================ 73615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49653500 -112.848 -219.145 -67.4017 -219.145 171.546 -204.462 -67.4017 -204.462 254.48 GPRESSURE: 49653500 -75.4913 -255.359 -126.936 -116.273 168.591 -166.202 6.59522 -170.354 296.026 PRESSAVG: 49653500 -43.1194 -16.5706 22.5748 -16.5706 -13.8608 -14.5864 22.5748 -14.5864 -4.8691 GPRESSAVG: 49653500 -43.952 -20.3123 21.6109 -14.8652 -12.715 -15.6207 23.8069 -15.0711 -4.0156 TIMING: 49653500 CPU: 73616.6, 0.00838353/step Wall: 73616.6, 0.00838353/step, 0.806915 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49653500 1890.8036 10254.0503 6863.9388 92.8462 -67565.0633 -605.8916 0.0000 0.0000 21879.9223 -27189.3936 309.1962 -49069.3159 -27025.0597 309.7981 104.3929 129.7086 311348.6408 -20.6164 -20.2275 PRESSURE: 49654000 43.6616 -51.7431 3.95059 -51.7431 -213.952 87.929 3.95059 87.929 239.626 GPRESSURE: 49654000 71.6386 -195.889 33.0579 -100.217 -105.667 48.9371 53.9306 200.972 206.913 PRESSAVG: 49654000 -63.2065 18.6475 0.860827 18.6475 27.4186 -43.2342 0.860827 -43.2342 42.707 GPRESSAVG: 49654000 -63.8068 19.2054 0.115386 16.0209 27.082 -42.2528 0.51486 -43.5958 44.1907 TIMING: 49654000 CPU: 73620.7, 0.00836297/step Wall: 73620.7, 0.00836298/step, 0.803775 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49654000 1883.3075 10333.2486 6892.0974 94.8205 -67665.7526 -726.9527 0.0000 0.0000 22087.6540 -27101.5773 312.1318 -49189.2313 -26930.0243 310.5289 23.1118 57.6281 312040.7556 2.3063 2.4886 PRESSURE: 49654500 307.097 -317.348 290.73 -317.348 -498.311 -24.4886 290.73 -24.4886 -587.839 GPRESSURE: 49654500 333.844 -215.362 286.235 -57.3256 -465.176 -19.3204 67.4769 -137.5 -555.427 PRESSAVG: 49654500 -1.61673 53.899 38.9518 53.899 35.9276 12.8928 38.9518 12.8928 22.8179 GPRESSAVG: 49654500 -1.81285 53.9785 37.5632 58.0057 34.6993 13.0526 39.2958 14.2163 23.1102 TIMING: 49654500 CPU: 73624.9, 0.00837083/step Wall: 73624.9, 0.00837083/step, 0.803367 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49654500 1841.4473 10326.7704 6898.7044 76.3384 -67579.3195 -712.2517 0.0000 0.0000 21907.5524 -27240.7583 309.5867 -49148.3106 -27074.9009 310.7860 -259.6843 -228.9196 311724.7110 19.0429 18.6656 LDB: ============= START OF LOAD BALANCING ============== 73628.8 LDB: ============== END OF LOAD BALANCING =============== 73628.8 LDB: =============== DONE WITH MIGRATION ================ 73628.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73629.1 LDB: Largest compute 754 load 0.041407 is 14.0% of average load 0.296648 LDB: Average compute 0.010169 is 3.4% of average load 0.296648 LDB: TIME 73629.2 LOAD: AVG 0.296648 MAX 0.321035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73629.2 LOAD: AVG 0.296648 MAX 0.321035 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73629.2 LOAD: AVG 0.296648 MAX 0.312844 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73629.2 LDB: =============== DONE WITH MIGRATION ================ 73629.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49655000 WRITING COORDINATES TO RESTART FILE AT STEP 49655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49655000 -365.354 147.607 -103.208 147.607 -84.0494 310.447 -103.208 310.447 -467.511 GPRESSURE: 49655000 -369.14 171.282 -107.556 225.873 -60.2573 151.721 74.8142 245.627 -452.743 PRESSAVG: 49655000 -87.275 69.2808 15.6009 69.2808 36.616 21.3727 15.6009 21.3727 -19.7772 GPRESSAVG: 49655000 -87.982 69.163 13.3243 67.951 37.6919 22.1285 17.4586 19.9006 -20.5983 TIMING: 49655000 CPU: 73629.2, 0.00849813/step Wall: 73629.2, 0.00849813/step, 0.814404 hours remaining, 3852.597656 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: 49655000 1867.0873 10427.2885 6887.8595 84.8306 -67554.3251 -722.7464 0.0000 0.0000 21903.8306 -27106.1751 309.5341 -49010.0057 -26938.8082 309.4918 -305.6382 -294.0470 311937.1253 -23.4787 -23.6295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49655000 PRESSURE: 49655500 -40.9476 -10.9438 42.9091 -10.9438 96.2397 -671.719 42.9091 -671.719 635.078 GPRESSURE: 49655500 27.9289 97.8505 21.2167 -154.104 37.3586 -704.002 83.7989 -538.836 677.132 PRESSAVG: 49655500 -16.2779 34.4863 -24.401 34.4863 -30.7923 -62.4795 -24.401 -62.4795 -27.7346 GPRESSAVG: 49655500 -16.2791 34.894 -23.2475 34.6563 -30.5784 -63.8509 -26.3103 -61.7673 -27.0742 TIMING: 49655500 CPU: 73633.4, 0.00838616/step Wall: 73633.4, 0.00838617/step, 0.80251 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49655500 1902.3941 10271.3322 6898.5948 89.4396 -67853.9272 -462.5820 0.0000 0.0000 22088.4140 -27066.3344 312.1425 -49154.7484 -26895.9041 310.2023 230.1233 247.4732 310029.7123 -24.9349 -24.6439 PRESSURE: 49656000 -177.571 160.337 -78.0929 160.337 9.63415 356.776 -78.0929 356.776 637.125 GPRESSURE: 49656000 -139.324 175.108 -108.094 175.976 26.1263 312.214 -98.0167 255.073 627.37 PRESSAVG: 49656000 -73.9536 5.50967 -54.7556 5.50967 40.6826 -4.82429 -54.7556 -4.82429 -28.0094 GPRESSAVG: 49656000 -73.0558 1.6043 -56.7675 7.77836 39.8941 -3.75347 -52.6355 -5.8039 -28.7124 TIMING: 49656000 CPU: 73637.5, 0.00837402/step Wall: 73637.5, 0.00837402/step, 0.800184 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49656000 1835.1548 10293.4598 6862.1266 83.4698 -67661.2706 -660.3491 0.0000 0.0000 22115.0881 -27132.3206 312.5195 -49247.4087 -26953.7917 310.1822 156.3961 171.3907 311357.1423 -20.4268 -20.6247 LDB: ============= START OF LOAD BALANCING ============== 73642.3 LDB: ============== END OF LOAD BALANCING =============== 73642.3 LDB: =============== DONE WITH MIGRATION ================ 73642.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73642.6 LDB: Largest compute 754 load 0.041430 is 14.0% of average load 0.296071 LDB: Average compute 0.010145 is 3.4% of average load 0.296071 LDB: TIME 73642.6 LOAD: AVG 0.296071 MAX 0.332381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73642.6 LOAD: AVG 0.296071 MAX 0.332381 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73642.6 LOAD: AVG 0.296071 MAX 0.311812 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73642.6 LDB: =============== DONE WITH MIGRATION ================ 73642.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49656500 163.944 245.131 18.4073 245.131 245.347 -424.507 18.4073 -424.507 -101.104 GPRESSURE: 49656500 351.466 206.235 38.0951 253.67 212.002 -279.179 -72.4039 -363.338 -197.644 PRESSAVG: 49656500 -56.8294 4.50621 -17.5994 4.50621 9.93079 36.0163 -17.5994 36.0163 -3.50388 GPRESSAVG: 49656500 -59.1595 5.66199 -16.7163 2.18773 9.62686 37.094 -14.7586 36.8033 -2.96845 TIMING: 49656500 CPU: 73641.7, 0.00838704/step Wall: 73641.7, 0.00838704/step, 0.800264 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49656500 1917.8741 10390.8093 6836.8091 97.7715 -67732.0233 -493.7552 0.0000 0.0000 21893.2503 -27089.2643 309.3846 -48982.5146 -26918.0021 310.5964 102.7290 121.9415 311845.3440 -16.8008 -17.5004 PRESSURE: 49657000 36.7019 81.9971 -156.238 81.9971 -191.932 -240.664 -156.238 -240.664 664.164 GPRESSURE: 49657000 -15.3711 -39.5485 -57.248 47.7044 -143.828 -267.873 36.7636 -114.413 698.718 PRESSAVG: 49657000 -0.989371 80.2663 -32.2947 80.2663 -14.0685 21.0958 -32.2947 21.0958 25.0007 GPRESSAVG: 49657000 0.0558019 80.7255 -34.6385 80.4918 -13.0555 21.2761 -31.9631 21.8772 25.6592 TIMING: 49657000 CPU: 73645.9, 0.00834167/step Wall: 73645.9, 0.00834167/step, 0.794776 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49657000 1900.1331 10425.4436 6925.5071 69.5573 -67768.2259 -530.7306 0.0000 0.0000 21787.2750 -27191.0403 307.8870 -48978.3153 -27024.8076 311.3770 169.6448 179.8395 311210.0152 3.3143 4.2198 PRESSURE: 49657500 -420.62 140.772 351.542 140.772 -572.227 -117.983 351.542 -117.983 450.366 GPRESSURE: 49657500 -451.819 119.04 258.192 -132.814 -303.543 -122.872 304.432 -6.92065 302.703 PRESSAVG: 49657500 0.777015 42.4725 22.2063 42.4725 3.57841 -22.9452 22.2063 -22.9452 28.0574 GPRESSAVG: 49657500 0.790066 41.8614 20.7144 42.9836 4.40507 -22.9416 21.7996 -21.9014 28.4427 TIMING: 49657500 CPU: 73650.1, 0.00843486/step Wall: 73650.1, 0.00843486/step, 0.802483 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49657500 1892.0969 10370.8447 6890.9960 77.8644 -67897.9308 -592.5104 0.0000 0.0000 21845.2686 -27413.3706 308.7065 -49258.6392 -27239.9230 310.1604 -180.8270 -150.8864 312069.7653 10.8043 11.2126 LDB: ============= START OF LOAD BALANCING ============== 73655.7 LDB: ============== END OF LOAD BALANCING =============== 73655.7 LDB: =============== DONE WITH MIGRATION ================ 73655.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73656.1 LDB: Largest compute 754 load 0.040756 is 13.7% of average load 0.296854 LDB: Average compute 0.010167 is 3.4% of average load 0.296854 LDB: TIME 73656.1 LOAD: AVG 0.296854 MAX 0.321308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73656.1 LOAD: AVG 0.296854 MAX 0.321308 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73656.1 LOAD: AVG 0.296854 MAX 0.31279 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73656.1 LDB: =============== DONE WITH MIGRATION ================ 73656.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49658000 225.186 -40.7633 -41.717 -40.7633 1186.45 -400.249 -41.717 -400.249 -402.887 GPRESSURE: 49658000 194.964 74.9608 9.33361 -138.39 1208.74 -305.395 55.05 -454.236 -304.963 PRESSAVG: 49658000 41.6175 84.6733 61.0788 84.6733 -39.7899 -14.9557 61.0788 -14.9557 1.82871 GPRESSAVG: 49658000 42.2623 83.6074 61.9659 85.0084 -40.069 -14.0975 59.411 -15.1055 1.6964 TIMING: 49658000 CPU: 73654.3, 0.00843495/step Wall: 73654.3, 0.00843495/step, 0.80132 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49658000 1841.9826 10330.3892 6932.4923 76.3060 -67656.4478 -403.0315 0.0000 0.0000 21756.1279 -27122.1813 307.4468 -48878.3093 -26944.1561 310.1617 336.2502 366.2483 311861.7321 1.2188 1.2966 PRESSURE: 49658500 -489.937 164.486 218.656 164.486 -159.174 -91.3678 218.656 -91.3678 -649.565 GPRESSURE: 49658500 -495.23 164.145 203.859 165.051 -126.319 -163.63 262.731 -420.611 -688.616 PRESSAVG: 49658500 -28.5339 41.1589 48.0576 41.1589 -56.3521 -41.1813 48.0576 -41.1813 5.76977 GPRESSAVG: 49658500 -28.3031 39.6936 47.071 40.7781 -57.0224 -40.4931 47.303 -42.7426 6.15282 TIMING: 49658500 CPU: 73658.5, 0.00834544/step Wall: 73658.5, 0.00834545/step, 0.791658 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49658500 1895.4297 10448.3236 6936.3563 89.6640 -67486.9336 -708.7609 0.0000 0.0000 22161.0512 -26664.8696 313.1690 -48825.9208 -26478.3389 311.8813 -432.8918 -436.7217 313837.4615 -26.3721 -26.3909 PRESSURE: 49659000 -25.524 35.0246 67.2101 35.0246 197.64 -38.6218 67.2101 -38.6218 661.699 GPRESSURE: 49659000 208.923 65.2273 51.8462 -93.3932 242.978 44.9429 106.368 -22.3382 425.321 PRESSAVG: 49659000 10.6907 50.3524 18.9442 50.3524 2.04861 5.27948 18.9442 5.27948 -13.5406 GPRESSAVG: 49659000 11.2338 51.5431 19.5511 47.7053 2.25348 5.84915 16.9024 6.09759 -15.6142 TIMING: 49659000 CPU: 73662.7, 0.00837482/step Wall: 73662.7, 0.00837482/step, 0.793282 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49659000 1854.3293 10317.0790 6895.0885 90.8223 -67911.8800 -462.4634 0.0000 0.0000 22010.4830 -27206.5412 311.0412 -49217.0242 -27029.4925 313.1638 277.9382 292.4075 311985.0728 -0.2671 -0.7090 PRESSURE: 49659500 72.6683 -72.0058 -214.595 -72.0058 131.771 248.859 -214.595 248.859 -523.603 GPRESSURE: 49659500 88.7636 154.993 -70.4474 -54.8325 77.7461 148.641 -331.729 14.3766 -442.534 PRESSAVG: 49659500 7.99264 24.5957 56.4194 24.5957 -38.7037 -16.4559 56.4194 -16.4559 -5.46384 GPRESSAVG: 49659500 10.3113 24.895 56.6984 24.3827 -38.1319 -16.3382 54.7111 -17.7954 -3.778 TIMING: 49659500 CPU: 73666.9, 0.00839111/step Wall: 73666.9, 0.00839111/step, 0.79366 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49659500 1837.9896 10268.3395 6887.5246 88.9584 -67756.5940 -681.7093 0.0000 0.0000 21881.0539 -27474.4372 309.2122 -49355.4911 -27307.7318 309.7331 -106.3880 -92.0081 311475.6671 -12.0583 -10.5328 LDB: ============= START OF LOAD BALANCING ============== 73669.1 LDB: ============== END OF LOAD BALANCING =============== 73669.1 LDB: =============== DONE WITH MIGRATION ================ 73669.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73669.5 LDB: Largest compute 754 load 0.040314 is 13.6% of average load 0.296791 LDB: Average compute 0.010194 is 3.4% of average load 0.296791 LDB: TIME 73669.5 LOAD: AVG 0.296791 MAX 0.318941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73669.5 LOAD: AVG 0.296791 MAX 0.318941 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73669.5 LOAD: AVG 0.296791 MAX 0.312918 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73669.5 LDB: =============== DONE WITH MIGRATION ================ 73669.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49660000 WRITING COORDINATES TO RESTART FILE AT STEP 49660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49660000 119.594 381.745 -238.815 381.745 309.291 68.461 -238.815 68.461 430.359 GPRESSURE: 49660000 210.859 314.858 -137.865 450 306.288 45.9297 -323.433 11.5744 360.389 PRESSAVG: 49660000 38.4979 7.22153 20.6449 7.22153 -14.8094 20.6002 20.6449 20.6002 7.16618 GPRESSAVG: 49660000 39.7711 5.36584 20.0071 6.58185 -16.6906 20.9895 20.5742 22.753 6.19856 TIMING: 49660000 CPU: 73671.1, 0.00848552/step Wall: 73671.1, 0.00848552/step, 0.80141 hours remaining, 3852.597656 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: 49660000 1863.6512 10252.8319 6875.8665 80.0531 -67687.8351 -559.5125 0.0000 0.0000 21938.6487 -27236.2963 310.0261 -49174.9450 -27074.7375 309.1390 286.4148 292.5118 311422.4368 10.2849 9.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49660000 PRESSURE: 49660500 -349.251 191.417 -342.724 191.417 -34.1153 183.06 -342.724 183.06 -5.91867 GPRESSURE: 49660500 -274.114 -152.345 -289.612 260.47 20.1463 266.053 -246.75 152.475 -22.1386 PRESSAVG: 49660500 -0.43182 16.8868 -9.14668 16.8868 16.5131 -4.7961 -9.14668 -4.7961 -0.575409 GPRESSAVG: 49660500 -1.4801 17.3518 -9.45848 13.8765 15.7436 -5.83498 -6.8365 -7.26887 -1.96418 TIMING: 49660500 CPU: 73675.3, 0.00832365/step Wall: 73675.3, 0.00832365/step, 0.784966 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49660500 1883.6674 10244.1374 6881.6057 78.6713 -67972.8758 -290.6644 0.0000 0.0000 21869.4007 -27306.0577 309.0475 -49175.4584 -27140.0893 310.0044 -129.7618 -92.0355 312994.1580 5.1686 4.0998 PRESSURE: 49661000 279.373 -88.9341 211.955 -88.9341 876.81 -342.624 211.955 -342.624 248.018 GPRESSURE: 49661000 432.411 44.7954 293.271 -216.619 700.929 -236.083 324.835 -466.419 336.801 PRESSAVG: 49661000 -17.8512 34.2662 -8.08476 34.2662 9.18484 43.8297 -8.08476 43.8297 1.08038 GPRESSAVG: 49661000 -17.1119 32.5403 -9.11908 33.6586 7.86442 44.5072 -7.78235 43.1344 2.40274 TIMING: 49661000 CPU: 73679.5, 0.00830417/step Wall: 73679.5, 0.00830417/step, 0.781976 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49661000 1875.5208 10364.9639 6867.8129 81.0618 -67745.4879 -410.1056 0.0000 0.0000 21879.3836 -27086.8505 309.1886 -48966.2341 -26917.3948 310.1381 468.0671 490.0469 312438.1661 -2.5287 -2.2816 LDB: ============= START OF LOAD BALANCING ============== 73682.5 LDB: ============== END OF LOAD BALANCING =============== 73682.5 LDB: =============== DONE WITH MIGRATION ================ 73682.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73682.9 LDB: Largest compute 754 load 0.041350 is 14.0% of average load 0.296339 LDB: Average compute 0.010160 is 3.4% of average load 0.296339 LDB: TIME 73682.9 LOAD: AVG 0.296339 MAX 0.319409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73682.9 LOAD: AVG 0.296339 MAX 0.319409 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73682.9 LOAD: AVG 0.296339 MAX 0.312392 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73682.9 LDB: =============== DONE WITH MIGRATION ================ 73682.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49661500 -617.158 15.6043 -16.5498 15.6043 -65.1915 -69.6725 -16.5498 -69.6725 454.673 GPRESSURE: 49661500 -610.493 31.9648 -60.27 -252.398 89.6309 52.1378 -53.2993 -112.137 373.854 PRESSAVG: 49661500 -56.9956 2.05448 -51.7917 2.05448 93.8828 38.7815 -51.7917 38.7815 22.1602 GPRESSAVG: 49661500 -56.9421 4.68209 -52.8246 -0.323311 96.7808 39.3106 -52.4107 38.7061 22.0003 TIMING: 49661500 CPU: 73683.7, 0.00842362/step Wall: 73683.7, 0.00842362/step, 0.792054 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49661500 1879.6820 10369.9484 6847.9792 80.4751 -67666.5577 -616.1736 0.0000 0.0000 22123.5856 -26981.0609 312.6396 -49104.6465 -26807.6851 311.2971 -75.8921 -49.0030 313373.3575 19.6825 20.6130 PRESSURE: 49662000 -388.725 109.295 -129.147 109.295 -7.83644 150.259 -129.147 150.259 -182.635 GPRESSURE: 49662000 -333.507 52.1453 29.1087 196.215 -33.1281 165.31 -205.043 190.794 -233.497 PRESSAVG: 49662000 -12.2573 7.66275 52.9976 7.66275 5.60827 -7.0128 52.9976 -7.0128 -23.994 GPRESSAVG: 49662000 -11.6876 6.96814 51.1838 8.46219 3.02212 -7.62898 52.4048 -7.39394 -23.8769 TIMING: 49662000 CPU: 73687.8, 0.00833611/step Wall: 73687.8, 0.00833611/step, 0.782668 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49662000 1915.6108 10512.2978 6853.6541 78.8767 -67838.4984 -567.2272 0.0000 0.0000 22102.0780 -26943.2083 312.3356 -49045.2863 -26777.8717 311.8872 -193.0656 -200.0440 311906.3199 -10.2143 -10.8475 PRESSURE: 49662500 -49.7292 243.521 327.418 243.521 432.043 -248.812 327.418 -248.812 631.524 GPRESSURE: 49662500 6.86871 157.018 361.164 242.967 238.02 -186.81 206.054 -52.5536 812.495 PRESSAVG: 49662500 -80.4495 -10.1762 28.4276 -10.1762 25.8206 -42.4089 28.4276 -42.4089 -21.0693 GPRESSAVG: 49662500 -79.1841 -9.48893 27.8706 -8.57586 26.583 -40.7032 29.1379 -41.1178 -20.5181 TIMING: 49662500 CPU: 73692, 0.00827391/step Wall: 73692, 0.00827391/step, 0.775679 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49662500 1888.0607 10480.0438 6892.6387 77.8426 -67549.6716 -702.1291 0.0000 0.0000 21979.9132 -26933.3017 310.6093 -48913.2149 -26761.0918 312.4205 337.9459 352.4613 312107.0995 -25.2328 -24.3731 LDB: ============= START OF LOAD BALANCING ============== 73695.9 LDB: ============== END OF LOAD BALANCING =============== 73695.9 LDB: =============== DONE WITH MIGRATION ================ 73695.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73696.2 LDB: Largest compute 754 load 0.038746 is 13.0% of average load 0.297138 LDB: Average compute 0.010187 is 3.4% of average load 0.297138 LDB: TIME 73696.2 LOAD: AVG 0.297138 MAX 0.316218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73696.2 LOAD: AVG 0.297138 MAX 0.316218 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73696.2 LOAD: AVG 0.297138 MAX 0.313194 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73696.2 LDB: =============== DONE WITH MIGRATION ================ 73696.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49663000 -163.464 -320.749 -71.9059 -320.749 -104.09 -571.721 -71.9059 -571.721 754.213 GPRESSURE: 49663000 15.2582 -296.917 -92.1291 -240.09 -173.709 -575.976 -34.6804 -219.388 776.957 PRESSAVG: 49663000 -28.9652 -1.23421 -8.6491 -1.23421 59.9766 -12.5229 -8.6491 -12.5229 15.7118 GPRESSAVG: 49663000 -29.1311 -0.337818 -9.69685 -0.292724 61.4388 -13.5927 -10.6034 -11.4304 14.396 TIMING: 49663000 CPU: 73696.2, 0.00839354/step Wall: 73696.2, 0.00839354/step, 0.785728 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49663000 1905.8914 10289.3688 6883.6737 83.6337 -67844.5376 -476.2428 0.0000 0.0000 22075.3162 -27082.8966 311.9574 -49158.2128 -26908.9560 311.8275 162.2195 206.1686 310943.9058 15.5744 15.5679 PRESSURE: 49663500 495.167 527.175 -255.841 527.175 535.856 -380.183 -255.841 -380.183 358.246 GPRESSURE: 49663500 688.418 577.394 -237.882 367.041 422.082 -502.639 -211.466 -283.573 332.677 PRESSAVG: 49663500 -39.6451 -39.0488 23.9185 -39.0488 40.5348 -22.6619 23.9185 -22.6619 -2.72393 GPRESSAVG: 49663500 -39.244 -39.6959 24.5689 -36.3541 39.7831 -23.0122 25.6254 -21.3969 -4.19763 TIMING: 49663500 CPU: 73700.4, 0.00842742/step Wall: 73700.4, 0.00842742/step, 0.78773 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49663500 1870.8467 10318.4259 6928.9498 87.8948 -68068.1768 -372.4385 0.0000 0.0000 22098.4376 -27136.0605 312.2842 -49234.4981 -26960.2104 311.0385 463.0896 481.0589 309481.4141 -0.6114 -1.2195 PRESSURE: 49664000 330.886 93.2672 221.712 93.2672 -181.879 159.581 221.712 159.581 -119.707 GPRESSURE: 49664000 86.3803 159.58 139.631 48.3874 55.3361 81.6898 299.123 74.2316 -24.1729 PRESSAVG: 49664000 11.0784 -38.4602 0.591063 -38.4602 14.6348 -32.9396 0.591063 -32.9396 -24.1536 GPRESSAVG: 49664000 11.4584 -41.3591 0.190517 -39.2425 14.656 -32.9168 0.264964 -32.9111 -23.9247 TIMING: 49664000 CPU: 73704.6, 0.00846402/step Wall: 73704.6, 0.00846402/step, 0.789975 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49664000 1885.8808 10381.8287 6862.6741 90.3939 -67830.7488 -476.8235 0.0000 0.0000 21856.2264 -27230.5684 308.8614 -49086.7947 -27047.8394 311.1875 9.7668 39.1811 312061.5350 0.5199 0.7299 LDB: ============= START OF LOAD BALANCING ============== 73709.4 LDB: ============== END OF LOAD BALANCING =============== 73709.4 LDB: =============== DONE WITH MIGRATION ================ 73709.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73709.7 LDB: Largest compute 754 load 0.042587 is 14.3% of average load 0.297732 LDB: Average compute 0.010228 is 3.4% of average load 0.297732 LDB: TIME 73709.7 LOAD: AVG 0.297732 MAX 0.319261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73709.7 LOAD: AVG 0.297732 MAX 0.319261 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73709.7 LOAD: AVG 0.297732 MAX 0.313999 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73709.7 LDB: =============== DONE WITH MIGRATION ================ 73709.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49664500 272.057 214.216 173.381 214.216 218.111 112.422 173.381 112.422 -76.5618 GPRESSURE: 49664500 304.352 112.239 99.6363 122.275 158.835 32.4364 -30.3113 64.1116 -81.7318 PRESSAVG: 49664500 -12.4005 27.2169 32.662 27.2169 0.869739 -64.204 32.662 -64.204 -19.0867 GPRESSAVG: 49664500 -11.8011 26.2851 32.2921 28.8405 2.96727 -63.7361 30.2615 -65.0017 -21.6068 TIMING: 49664500 CPU: 73708.8, 0.00840945/step Wall: 73708.8, 0.00840945/step, 0.783714 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49664500 1878.2025 10275.0426 6898.4228 67.1300 -67858.2156 -499.1537 0.0000 0.0000 21948.7606 -27289.8108 310.1690 -49238.5714 -27117.5178 309.4034 137.8685 127.1516 310822.2086 -10.2058 -10.1469 WRITING COORDINATES TO DCD FILE AT STEP 49665000 WRITING COORDINATES TO RESTART FILE AT STEP 49665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49665000 -1171.93 -102.118 -135.773 -102.118 -483.68 171.537 -135.773 171.537 255.292 GPRESSURE: 49665000 -1066.72 -206.858 -107.664 130.431 -436.643 165.646 -309.215 207.289 211.51 PRESSAVG: 49665000 -49.1781 -7.43507 24.6274 -7.43507 35.6604 5.82556 24.6274 5.82556 3.76834 GPRESSAVG: 49665000 -49.2035 -7.55776 24.4839 -5.72906 34.2807 3.97966 25.3705 6.87807 2.66138 TIMING: 49665000 CPU: 73713, 0.00838042/step Wall: 73713, 0.00838042/step, 0.779845 hours remaining, 3852.597656 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: 49665000 1925.1068 10395.9721 6890.9859 100.8260 -67836.1218 -764.5825 0.0000 0.0000 21956.8087 -27331.0047 310.2828 -49287.8134 -27161.2070 310.3585 -466.7732 -430.6173 310674.0608 -3.2498 -4.0871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49665000 PRESSURE: 49665500 -663.856 152.505 74.6818 152.505 610.253 -65.1046 74.6818 -65.1046 264.255 GPRESSURE: 49665500 -315.771 147.789 61.5951 71.7545 513.616 -153.663 -75.0595 46.3315 3.38819 PRESSAVG: 49665500 -34.8266 -24.2184 29.7068 -24.2184 38.1068 -27.7961 29.7068 -27.7961 2.78535 GPRESSAVG: 49665500 -34.945 -22.0152 27.3223 -28.3547 36.7092 -28.9054 30.7373 -28.4435 2.5042 TIMING: 49665500 CPU: 73717.2, 0.00840398/step Wall: 73717.2, 0.00840398/step, 0.78087 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49665500 1898.8090 10284.7099 6835.6688 79.0819 -67842.4564 -443.0069 0.0000 0.0000 21858.2017 -27328.9921 308.8893 -49187.1938 -27166.9052 310.2337 70.2170 67.0777 311878.8976 2.0219 1.4228 LDB: ============= START OF LOAD BALANCING ============== 73722.8 LDB: ============== END OF LOAD BALANCING =============== 73722.8 LDB: =============== DONE WITH MIGRATION ================ 73722.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73723.2 LDB: Largest compute 754 load 0.039796 is 13.4% of average load 0.296406 LDB: Average compute 0.010158 is 3.4% of average load 0.296406 LDB: TIME 73723.2 LOAD: AVG 0.296406 MAX 0.324688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73723.2 LOAD: AVG 0.296406 MAX 0.324688 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73723.2 LOAD: AVG 0.296406 MAX 0.31257 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73723.2 LDB: =============== DONE WITH MIGRATION ================ 73723.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49666000 -491.128 -107.44 -175.751 -107.44 -111.981 -177.769 -175.751 -177.769 10.0313 GPRESSURE: 49666000 -252.185 -120.347 -150.793 -25.6011 -179.792 -30.8495 -134.058 -198.771 -20.0116 PRESSAVG: 49666000 -29.3169 -51.1431 47.6815 -51.1431 5.13176 -24.8865 47.6815 -24.8865 9.37105 GPRESSAVG: 49666000 -30.394 -52.3735 47.3247 -51.4712 3.70607 -26.0816 47.004 -23.4587 9.33226 TIMING: 49666000 CPU: 73721.4, 0.00843993/step Wall: 73721.4, 0.00843994/step, 0.783039 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49666000 1860.0672 10189.2321 6789.9519 84.5119 -67792.1276 -450.3699 0.0000 0.0000 22143.6166 -27175.1177 312.9226 -49318.7343 -27004.5034 310.2410 -197.6923 -150.6631 312909.5307 -4.9380 -5.7852 PRESSURE: 49666500 -133.128 -49.2284 -0.624856 -49.2284 -605.974 150.982 -0.624856 150.982 -370.562 GPRESSURE: 49666500 -46.8077 99.4414 -144.639 -209.11 -591.783 155.606 297.865 335.616 -340.943 PRESSAVG: 49666500 -1.35183 -22.3404 13.1153 -22.3404 -3.74614 -61.072 13.1153 -61.072 17.3194 GPRESSAVG: 49666500 -0.306162 -20.3437 12.3828 -21.5544 -3.30227 -60.5163 13.1139 -61.9163 17.2312 TIMING: 49666500 CPU: 73725.6, 0.00836194/step Wall: 73725.6, 0.00836194/step, 0.774641 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49666500 1890.2706 10408.3357 6890.5044 79.8742 -67481.5103 -712.8623 0.0000 0.0000 22019.0560 -26906.3318 311.1624 -48925.3878 -26738.9730 310.4443 -369.8880 -326.5114 312518.0896 4.0738 4.5409 PRESSURE: 49667000 109.906 -302.77 235.474 -302.77 110.245 86.101 235.474 86.101 222.012 GPRESSURE: 49667000 11.7631 -96.7275 92.5436 -268.601 237.663 -188.498 196.51 1.15946 228.416 PRESSAVG: 49667000 20.8388 2.61701 -32.0506 2.61701 12.0761 -82.4545 -32.0506 -82.4545 -3.97801 GPRESSAVG: 49667000 21.9151 2.64552 -32.0392 2.50757 10.1659 -83.5321 -31.6226 -82.1075 -2.90191 TIMING: 49667000 CPU: 73729.9, 0.00848787/step Wall: 73729.9, 0.00848787/step, 0.785128 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49667000 1845.0797 10323.6881 6903.2904 81.0002 -67584.2221 -598.1523 0.0000 0.0000 22144.2895 -26885.0265 312.9321 -49029.3160 -26704.8315 311.5892 147.3876 159.2806 311289.1349 9.6456 9.7264 PRESSURE: 49667500 -502.152 -322.125 -453.988 -322.125 -102.094 202.736 -453.988 202.736 -577.682 GPRESSURE: 49667500 -501.233 -139.393 -306.279 -407.656 -76.6639 176.367 -502.007 239.202 -558.123 PRESSAVG: 49667500 16.6732 -11.0811 -33.7352 -11.0811 -12.6114 -57.1278 -33.7352 -57.1278 -0.325328 GPRESSAVG: 49667500 16.1148 -11.5714 -31.4342 -13.6802 -11.9411 -54.8846 -35.4896 -59.9696 0.842476 TIMING: 49667500 CPU: 73734.1, 0.00845266/step Wall: 73734.1, 0.00845266/step, 0.780697 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49667500 1845.1101 10454.8207 6876.8657 64.7748 -67454.8102 -803.0391 0.0000 0.0000 22108.9534 -26907.3246 312.4328 -49016.2780 -26731.3571 311.1330 -393.9763 -378.6733 311933.3892 1.2455 1.6721 LDB: ============= START OF LOAD BALANCING ============== 73736.3 LDB: ============== END OF LOAD BALANCING =============== 73736.3 LDB: =============== DONE WITH MIGRATION ================ 73736.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73736.7 LDB: Largest compute 138 load 0.039809 is 13.4% of average load 0.296486 LDB: Average compute 0.010178 is 3.4% of average load 0.296486 LDB: TIME 73736.7 LOAD: AVG 0.296486 MAX 0.322928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73736.7 LOAD: AVG 0.296486 MAX 0.322928 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73736.7 LOAD: AVG 0.296486 MAX 0.312112 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73736.7 LDB: =============== DONE WITH MIGRATION ================ 73736.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49668000 -223.233 -165.106 -173.594 -165.106 109.258 301.665 -173.594 301.665 -45.9824 GPRESSURE: 49668000 -89.1725 -44.6161 -275.474 -314.279 152.621 251.032 -98.6678 333.873 -101.263 PRESSAVG: 49668000 36.3662 -20.5307 14.3689 -20.5307 -50.5913 11.7521 14.3689 11.7521 26.9578 GPRESSAVG: 49668000 36.7918 -19.3922 16.1748 -17.8746 -48.4422 11.545 16.9855 12.2451 27.3191 TIMING: 49668000 CPU: 73738.3, 0.00839468/step Wall: 73738.3, 0.00839468/step, 0.774176 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49668000 1853.6735 10318.1252 6839.1730 82.8861 -67815.8333 -531.7764 0.0000 0.0000 22011.1956 -27242.5563 311.0513 -49253.7519 -27070.6749 311.2746 -53.3191 -12.6048 311433.6021 4.2442 5.2229 PRESSURE: 49668500 309.999 -339.246 -153.535 -339.246 448.953 127.823 -153.535 127.823 539.836 GPRESSURE: 49668500 255.193 -530.94 -253.213 -144.383 426.22 51.6108 -108.173 47.9169 586.622 PRESSAVG: 49668500 -0.539745 -22.2224 -85.054 -22.2224 -32.2964 2.28807 -85.054 2.28807 3.43289 GPRESSAVG: 49668500 0.309334 -23.401 -87.536 -21.0299 -32.1048 2.28436 -86.4565 1.39534 2.76796 TIMING: 49668500 CPU: 73742.5, 0.00841522/step Wall: 73742.5, 0.00841522/step, 0.774901 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49668500 1826.2554 10250.4093 6885.3306 84.1451 -67756.1029 -547.1532 0.0000 0.0000 22111.2127 -27145.9030 312.4647 -49257.1157 -26974.4363 311.0487 432.9291 422.6781 310914.2964 -9.8011 -9.6758 PRESSURE: 49669000 242.844 -49.6762 -182.616 -49.6762 288.93 -109.976 -182.616 -109.976 304.411 GPRESSURE: 49669000 334.093 -6.24303 -261.519 75.6448 256.59 53.2049 15.199 -161.443 271.587 PRESSAVG: 49669000 -44.6425 -25.3385 -2.84259 -25.3385 46.7252 -31.1314 -2.84259 -31.1314 23.0902 GPRESSAVG: 49669000 -44.7187 -24.1189 -1.77283 -24.5413 48.1425 -30.2004 -2.98623 -30.7581 23.8676 TIMING: 49669000 CPU: 73746.7, 0.00835171/step Wall: 73746.7, 0.00835171/step, 0.767893 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49669000 1892.2791 10396.7528 6886.6203 78.3672 -67978.5651 -401.7297 0.0000 0.0000 21887.2729 -27239.0024 309.3001 -49126.2753 -27077.5249 310.2524 278.7285 287.4232 310879.7797 8.3910 9.0972 LDB: ============= START OF LOAD BALANCING ============== 73749.7 LDB: ============== END OF LOAD BALANCING =============== 73749.7 LDB: =============== DONE WITH MIGRATION ================ 73749.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73750.1 LDB: Largest compute 754 load 0.041376 is 13.9% of average load 0.296606 LDB: Average compute 0.010163 is 3.4% of average load 0.296606 LDB: TIME 73750.1 LOAD: AVG 0.296606 MAX 0.322572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73750.1 LOAD: AVG 0.296606 MAX 0.322572 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73750.1 LOAD: AVG 0.296606 MAX 0.312765 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73750.1 LDB: =============== DONE WITH MIGRATION ================ 73750.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49669500 349.12 493.65 178.809 493.65 -98.3636 -10.4887 178.809 -10.4887 -217.432 GPRESSURE: 49669500 380.531 214.177 162.878 303.971 -21.9153 116.529 205.645 -56.1224 -244.066 PRESSAVG: 49669500 -28.3546 -49.3065 37.8267 -49.3065 53.478 -59.5634 37.8267 -59.5634 1.11548 GPRESSAVG: 49669500 -28.466 -48.9852 38.5998 -49.0552 52.765 -56.1352 40.772 -58.3546 1.10826 TIMING: 49669500 CPU: 73750.9, 0.0083864/step Wall: 73750.9, 0.0083864/step, 0.769918 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49669500 1875.0448 10354.5489 6891.5630 79.1652 -68017.3580 -274.3054 0.0000 0.0000 22053.0228 -27038.3189 311.6424 -49091.3416 -26872.0058 311.6330 11.1082 38.1834 311271.3020 8.7463 8.4691 WRITING COORDINATES TO DCD FILE AT STEP 49670000 WRITING COORDINATES TO RESTART FILE AT STEP 49670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49670000 -112.039 -115.718 -91.0971 -115.718 17.9367 161.065 -91.0971 161.065 156.246 GPRESSURE: 49670000 -261.049 113.828 -123.536 -16.5088 191.866 38.6987 -118.544 11.1315 220.799 PRESSAVG: 49670000 -68.9334 -3.89198 -13.7984 -3.89198 51.3768 -75.6361 -13.7984 -75.6361 -17.9716 GPRESSAVG: 49670000 -68.8038 -5.29132 -14.7963 -3.47473 52.4767 -76.2345 -12.3971 -76.737 -18.7114 TIMING: 49670000 CPU: 73755.1, 0.00855219/step Wall: 73755.1, 0.00855219/step, 0.783951 hours remaining, 3852.597656 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: 49670000 1872.7803 10390.1775 6881.1158 75.7244 -67754.8249 -529.7020 0.0000 0.0000 22100.4545 -26964.2742 312.3127 -49064.7288 -26792.8130 311.6775 20.7147 50.5387 310737.0737 -11.8427 -11.6795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49670000 PRESSURE: 49670500 199.175 -39.2714 -458.609 -39.2714 673.965 -295.598 -458.609 -295.598 602.344 GPRESSURE: 49670500 303.549 -122.371 -231.22 -382.153 565.369 -282.299 -445.498 -305.143 722.183 PRESSAVG: 49670500 -35.5977 63.9603 -25.3969 63.9603 31.0686 -1.82078 -25.3969 -1.82078 9.08139 GPRESSAVG: 49670500 -35.7949 63.7835 -23.5869 62.2497 29.4035 -2.05457 -25.4328 -1.38727 7.61422 TIMING: 49670500 CPU: 73759.4, 0.00847796/step Wall: 73759.4, 0.00847796/step, 0.775969 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49670500 1871.4299 10255.8070 6926.7925 80.2931 -67737.9945 -534.8168 0.0000 0.0000 21971.8739 -27166.6149 310.4956 -49138.4889 -26999.4626 310.3703 491.8282 530.3671 311307.8380 1.5174 0.4076 LDB: ============= START OF LOAD BALANCING ============== 73763.3 LDB: ============== END OF LOAD BALANCING =============== 73763.3 LDB: =============== DONE WITH MIGRATION ================ 73763.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73763.6 LDB: Largest compute 3248 load 0.039696 is 13.4% of average load 0.295784 LDB: Average compute 0.010143 is 3.4% of average load 0.295784 LDB: TIME 73763.6 LOAD: AVG 0.295784 MAX 0.328916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73763.6 LOAD: AVG 0.295784 MAX 0.328916 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73763.6 LOAD: AVG 0.295784 MAX 0.311975 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73763.6 LDB: =============== DONE WITH MIGRATION ================ 73763.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49671000 -36.9323 152.65 -215.505 152.65 -211.732 -280.351 -215.505 -280.351 819.996 GPRESSURE: 49671000 -7.84994 278.614 -141.567 322.35 -188.328 -296.85 -83.2327 -32.5196 733.379 PRESSAVG: 49671000 19.9972 28.6464 -60.9995 28.6464 -15.3244 -29.5639 -60.9995 -29.5639 -20.1146 GPRESSAVG: 49671000 17.5027 26.8206 -61.4247 28.1512 -11.2671 -29.707 -60.4674 -27.9681 -19.3756 TIMING: 49671000 CPU: 73763.6, 0.00841137/step Wall: 73763.6, 0.00841136/step, 0.768705 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49671000 1857.5007 10378.5947 6858.8554 76.1317 -67792.0281 -497.6280 0.0000 0.0000 21900.2229 -27218.3507 309.4831 -49118.5736 -27055.8391 309.9813 190.4439 179.0670 311008.7915 -5.1473 -4.3800 PRESSURE: 49671500 234.107 80.5358 218.728 80.5358 434.045 195.684 218.728 195.684 357.034 GPRESSURE: 49671500 274.477 54.196 193.217 10.441 450.844 291.572 57.2806 253.169 269.383 PRESSAVG: 49671500 -23.4913 53.5861 12.5236 53.5861 5.74245 -59.0641 12.5236 -59.0641 -19.3453 GPRESSAVG: 49671500 -23.1133 56.6025 11.6478 51.9438 5.77617 -59.3122 12.8511 -62.1132 -18.4036 TIMING: 49671500 CPU: 73767.8, 0.00840423/step Wall: 73767.8, 0.00840424/step, 0.766887 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49671500 1872.2378 10121.7060 6842.1714 86.9752 -67736.4868 -435.4961 0.0000 0.0000 22077.4507 -27171.4417 311.9876 -49248.8925 -26986.2030 309.9590 341.7284 331.5679 313070.0770 -12.3647 -11.9136 PRESSURE: 49672000 -222.833 -632.63 -90.8983 -632.63 38.7902 366.297 -90.8983 366.297 232.544 GPRESSURE: 49672000 -249.325 -565.584 -66.0184 -300.385 126.824 488.991 -140.449 367.733 263.564 PRESSAVG: 49672000 18.0561 61.4231 -43.9292 61.4231 -15.5568 -49.0029 -43.9292 -49.0029 -0.629358 GPRESSAVG: 49672000 18.7408 63.3253 -42.7143 60.6218 -13.5084 -48.1549 -42.7852 -50.148 -1.36161 TIMING: 49672000 CPU: 73772, 0.00840228/step Wall: 73772, 0.00840228/step, 0.765541 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49672000 1816.8076 10211.2735 6891.9547 75.3768 -67634.5494 -623.8419 0.0000 0.0000 21967.3637 -27295.6150 310.4319 -49262.9787 -27122.5379 310.0405 16.1669 47.0210 311686.0255 0.6233 1.2903 LDB: ============= START OF LOAD BALANCING ============== 73776.7 LDB: ============== END OF LOAD BALANCING =============== 73776.7 LDB: =============== DONE WITH MIGRATION ================ 73776.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73777.1 LDB: Largest compute 138 load 0.038578 is 13.0% of average load 0.296787 LDB: Average compute 0.010177 is 3.4% of average load 0.296787 LDB: TIME 73777.1 LOAD: AVG 0.296787 MAX 0.317959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73777.1 LOAD: AVG 0.296787 MAX 0.317959 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73777.1 LOAD: AVG 0.296787 MAX 0.312909 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73777.1 LDB: =============== DONE WITH MIGRATION ================ 73777.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49672500 24.0697 -87.1582 -374.394 -87.1582 -36.5185 215.575 -374.394 215.575 -359.572 GPRESSURE: 49672500 -35.7334 66.6923 -409.314 -29.2269 -103.181 180.44 -342.95 104.484 -151.325 PRESSAVG: 49672500 -10.2469 44.2031 -63.7029 44.2031 23.4613 -29.0213 -63.7029 -29.0213 8.49647 GPRESSAVG: 49672500 -9.75233 43.3938 -65.1882 44.3883 23.5609 -30.6648 -60.9833 -28.5648 10.7839 TIMING: 49672500 CPU: 73776.2, 0.0084153/step Wall: 73776.2, 0.0084153/step, 0.765559 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49672500 1885.1000 10302.3305 6885.5241 86.6266 -67495.6891 -732.9273 0.0000 0.0000 21991.9203 -27077.1151 310.7789 -49069.0353 -26913.4504 310.1213 -124.0068 -96.7465 311553.9313 7.2370 8.1975 PRESSURE: 49673000 215.577 -104.935 154.674 -104.935 -694.518 -1.9091 154.674 -1.9091 -882.002 GPRESSURE: 49673000 133.525 -255.693 103.343 -103.609 -582.752 -14.3553 291.685 -39.063 -787.848 PRESSAVG: 49673000 25.7354 8.50351 -22.9408 8.50351 -14.534 20.5066 -22.9408 20.5066 -21.1024 GPRESSAVG: 49673000 26.7459 7.59618 -23.5242 11.424 -13.0913 18.5619 -24.758 18.9374 -21.5233 TIMING: 49673000 CPU: 73780.4, 0.00839024/step Wall: 73780.4, 0.00839024/step, 0.762114 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49673000 1845.5314 10262.1696 6826.1570 75.5223 -67601.0743 -526.4394 0.0000 0.0000 21855.8088 -27262.3245 308.8555 -49118.1333 -27096.6253 309.8173 -453.6481 -412.3585 312862.1713 -3.3003 -2.6229 PRESSURE: 49673500 -163.832 -251.955 -383.749 -251.955 -233.822 294.662 -383.749 294.662 -1177.27 GPRESSURE: 49673500 -325.738 -382.854 -426.789 -126.812 -313.95 294.277 -472.538 265.862 -894.622 PRESSAVG: 49673500 -3.46341 20.5278 -50.8039 20.5278 -34.9052 -32.5348 -50.8039 -32.5348 -8.89975 GPRESSAVG: 49673500 -2.32362 21.7128 -49.3709 19.2479 -33.1835 -33.6176 -51.2107 -32.9624 -11.0156 TIMING: 49673500 CPU: 73784.6, 0.00837943/step Wall: 73784.6, 0.00837943/step, 0.759968 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49673500 1885.0322 10274.1749 6900.1374 65.2749 -67612.0403 -634.6003 0.0000 0.0000 21923.8104 -27198.2108 309.8164 -49122.0212 -27015.6328 309.7048 -524.9754 -511.4369 311879.6771 -15.7561 -15.5075 LDB: ============= START OF LOAD BALANCING ============== 73790.2 LDB: ============== END OF LOAD BALANCING =============== 73790.2 LDB: =============== DONE WITH MIGRATION ================ 73790.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73790.5 LDB: Largest compute 138 load 0.039818 is 13.4% of average load 0.297687 LDB: Average compute 0.010231 is 3.4% of average load 0.297687 LDB: TIME 73790.5 LOAD: AVG 0.297687 MAX 0.320524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73790.5 LOAD: AVG 0.297687 MAX 0.320524 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73790.5 LOAD: AVG 0.297687 MAX 0.313575 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73790.5 LDB: =============== DONE WITH MIGRATION ================ 73790.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49674000 -502.336 58.0277 350.461 58.0277 -286.261 41.7638 350.461 41.7638 -407.94 GPRESSURE: 49674000 -510.574 6.66232 363.387 276.852 -295.906 73.2049 158.226 180.34 -278.212 PRESSAVG: 49674000 -9.00625 7.36723 -13.3107 7.36723 27.8067 -16.0847 -13.3107 -16.0847 10.0651 GPRESSAVG: 49674000 -10.4425 4.00453 -13.7366 9.5535 27.3696 -14.6652 -13.6586 -16.0625 10.8069 TIMING: 49674000 CPU: 73788.8, 0.00840772/step Wall: 73788.8, 0.00840772/step, 0.761366 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49674000 1957.5711 10321.0071 6862.5484 81.2919 -67724.6980 -651.0733 0.0000 0.0000 21973.1247 -27180.2281 310.5133 -49153.3528 -27000.1174 310.9440 -398.8458 -361.5639 311386.1126 9.6219 9.2447 PRESSURE: 49674500 195.799 130.084 -218.905 130.084 206.134 304.962 -218.905 304.962 -220.067 GPRESSURE: 49674500 167.524 169.036 -184.061 116.463 201.584 261.222 -113.882 247.245 -165.79 PRESSAVG: 49674500 25.9453 41.1445 -47.5694 41.1445 -56.4775 22.9196 -47.5694 22.9196 -1.13148 GPRESSAVG: 49674500 25.0044 41.7236 -48.5317 38.95 -57.9224 21.9808 -47.2183 22.8161 -0.247902 TIMING: 49674500 CPU: 73793, 0.00840446/step Wall: 73793, 0.00840446/step, 0.759904 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49674500 1826.9275 10369.9769 6845.9916 75.1758 -67440.9476 -815.0954 0.0000 0.0000 22008.0888 -27129.8824 311.0074 -49137.9712 -26947.5777 311.2448 60.6221 67.7728 310747.4153 -10.5546 -11.0553 WRITING COORDINATES TO DCD FILE AT STEP 49675000 WRITING COORDINATES TO RESTART FILE AT STEP 49675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49675000 -332.797 495.956 -170.546 495.956 -114.305 -552.74 -170.546 -552.74 -256.638 GPRESSURE: 49675000 -323.887 297.526 -23.8246 560.358 -61.7379 -523.654 14.7388 -383.822 -209.378 PRESSAVG: 49675000 -32.0587 29.6661 48.923 29.6661 43.5753 -21.4852 48.923 -21.4852 -16.3437 GPRESSAVG: 49675000 -31.6022 28.7295 49.1641 31.5311 44.521 -21.4679 50.3034 -20.9246 -14.9725 TIMING: 49675000 CPU: 73797.2, 0.00839671/step Wall: 73797.2, 0.00839671/step, 0.758037 hours remaining, 3852.597656 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: 49675000 1881.5901 10371.7863 6829.8784 84.5009 -67823.5541 -490.5405 0.0000 0.0000 21822.3608 -27323.9781 308.3828 -49146.3390 -27147.4204 310.9462 -234.5800 -198.3341 311556.5147 -1.6090 -0.6846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49675000 WRITING VELOCITIES TO RESTART FILE AT STEP 49675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49675500 -251.746 -330.043 -471.598 -330.043 21.0688 -390.833 -471.598 -390.833 155.696 GPRESSURE: 49675500 -165.191 -51.1175 -259.027 -308.329 29.8455 -325.242 -463.979 -97.4568 123.636 PRESSAVG: 49675500 -21.9802 -7.7201 4.60954 -7.7201 59.0397 -41.4546 4.60954 -41.4546 -8.35142 GPRESSAVG: 49675500 -19.0088 -8.31529 2.28502 -6.8861 58.727 -40.5059 5.27699 -41.1904 -8.38401 TIMING: 49675500 CPU: 73801.4, 0.00839722/step Wall: 73801.4, 0.00839722/step, 0.756916 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49675500 1844.1252 10285.1435 6828.8361 78.1618 -67794.2796 -666.6845 0.0000 0.0000 22041.5898 -27383.1077 311.4808 -49424.6976 -27203.6878 309.8600 -24.9938 -3.9031 311900.3856 9.5694 10.4447 LDB: ============= START OF LOAD BALANCING ============== 73803.6 LDB: ============== END OF LOAD BALANCING =============== 73803.6 LDB: =============== DONE WITH MIGRATION ================ 73803.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73804 LDB: Largest compute 138 load 0.039348 is 13.2% of average load 0.297881 LDB: Average compute 0.010206 is 3.4% of average load 0.297881 LDB: TIME 73804 LOAD: AVG 0.297881 MAX 0.326096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73804 LOAD: AVG 0.297881 MAX 0.326096 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73804 LOAD: AVG 0.297881 MAX 0.313687 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73804 LDB: =============== DONE WITH MIGRATION ================ 73804 Info: useSync: 1 useProxySync: 0 PRESSURE: 49676000 428.328 -271.654 58.7601 -271.654 1.17029 143.585 58.7601 143.585 303.668 GPRESSURE: 49676000 325.008 -250.585 166.152 -246.413 91.9516 181.637 -249.406 153.55 327.09 PRESSAVG: 49676000 60.8333 78.8769 33.6501 78.8769 -49.9416 -4.1724 33.6501 -4.1724 33.4801 GPRESSAVG: 49676000 60.2204 76.6553 33.7833 78.9462 -47.5074 -5.63334 35.1078 -2.5593 34.4446 TIMING: 49676000 CPU: 73805.6, 0.00843291/step Wall: 73805.6, 0.00843291/step, 0.758962 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49676000 1823.8264 10416.6384 6852.2240 79.6256 -67704.9070 -668.4199 0.0000 0.0000 21867.4318 -27333.5807 309.0197 -49201.0125 -27169.9700 309.7662 244.3889 248.0162 311495.8596 14.7906 15.7192 PRESSURE: 49676500 -47.5664 313.649 266.698 313.649 -121.604 -210.557 266.698 -210.557 498.358 GPRESSURE: 49676500 11.774 393.166 345.137 174.955 12.2364 -115.71 211.266 60.9992 365.832 PRESSAVG: 49676500 -90.6438 86.5001 36.3842 86.5001 70.0249 23.1357 36.3842 23.1357 15.2301 GPRESSAVG: 49676500 -89.4245 87.9427 35.391 85.4576 70.2254 24.6367 35.9891 22.888 14.3483 TIMING: 49676500 CPU: 73809.8, 0.008395/step Wall: 73809.8, 0.00839499/step, 0.754383 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49676500 1867.6063 10358.9505 6906.4309 87.6706 -67910.5777 -458.8197 0.0000 0.0000 22018.6836 -27130.0555 311.1571 -49148.7390 -26956.1919 310.8572 109.7291 129.9474 310823.6072 -1.7963 -1.6169 PRESSURE: 49677000 594.469 146.896 72.434 146.896 437.811 195.889 72.434 195.889 298.81 GPRESSURE: 49677000 620.009 246.275 198.486 -37.5949 405.332 261.056 52.8858 229.75 349.077 PRESSAVG: 49677000 -16.2135 7.30557 80.4409 7.30557 75.159 -16.4697 80.4409 -16.4697 1.2601 GPRESSAVG: 49677000 -16.2029 8.72008 79.9099 7.12321 73.6893 -17.3734 78.4158 -16.7689 2.08465 TIMING: 49677000 CPU: 73814, 0.00839882/step Wall: 73814, 0.00839882/step, 0.753561 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49677000 1844.7045 10314.1090 6874.7576 70.3939 -67629.8691 -652.8562 0.0000 0.0000 22181.6328 -26997.1274 313.4599 -49178.7602 -26818.7206 311.4405 443.6967 458.1393 311172.0111 20.0685 19.8570 LDB: ============= START OF LOAD BALANCING ============== 73817.1 LDB: ============== END OF LOAD BALANCING =============== 73817.1 LDB: =============== DONE WITH MIGRATION ================ 73817.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73817.4 LDB: Largest compute 138 load 0.039969 is 13.5% of average load 0.296222 LDB: Average compute 0.010191 is 3.4% of average load 0.296222 LDB: TIME 73817.4 LOAD: AVG 0.296222 MAX 0.316923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73817.4 LOAD: AVG 0.296222 MAX 0.316923 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73817.4 LOAD: AVG 0.296222 MAX 0.311087 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73817.4 LDB: =============== DONE WITH MIGRATION ================ 73817.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49677500 402.289 343.957 127.7 343.957 -246.19 83.0868 127.7 83.0868 -824.301 GPRESSURE: 49677500 425.392 311.593 -105.558 355.988 -283.381 157.561 26.2662 187.402 -681.897 PRESSAVG: 49677500 -19.762 29.2604 7.76984 29.2604 7.24744 22.1326 7.76984 22.1326 16.4761 GPRESSAVG: 49677500 -18.1514 28.5652 7.84146 29.5392 7.45304 21.9931 8.21074 22.6314 15.9667 TIMING: 49677500 CPU: 73818.2, 0.00837201/step Wall: 73818.2, 0.00837201/step, 0.749993 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49677500 1863.6091 10354.7095 6859.8810 84.0247 -67531.6125 -852.6645 0.0000 0.0000 22351.0514 -26871.0013 315.8540 -49222.0527 -26691.2713 311.8052 -222.7339 -179.9619 311234.0091 1.3205 1.7561 PRESSURE: 49678000 -507.429 -93.1496 -227.868 -93.1496 -516.978 329.098 -227.868 329.098 -372.772 GPRESSURE: 49678000 -479.68 -32.5882 -83.8481 -145.269 -310.687 233.589 -1.29446 159.248 -502.763 PRESSAVG: 49678000 28.722 50.7928 -17.0215 50.7928 -49.9022 9.25899 -17.0215 9.25899 22.0625 GPRESSAVG: 49678000 27.4842 51.0968 -18.011 51.4136 -49.8752 10.884 -16.4101 9.34952 22.4574 TIMING: 49678000 CPU: 73822.4, 0.00839655/step Wall: 73822.4, 0.00839654/step, 0.751024 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49678000 1849.4400 10417.6130 6874.9313 72.5369 -67359.7198 -809.2545 0.0000 0.0000 22090.9277 -26863.5254 312.1781 -48954.4531 -26693.8468 310.9513 -465.7265 -431.0431 312296.4878 0.2941 0.0221 PRESSURE: 49678500 460.055 134.583 -38.683 134.583 290.418 -210.191 -38.683 -210.191 -246.801 GPRESSURE: 49678500 494.099 187.487 178.851 32.3663 233.468 -10.413 -169.249 -158.72 -162.481 PRESSAVG: 49678500 -33.1642 29.6772 -12.1622 29.6772 4.73456 -65.8622 -12.1622 -65.8622 0.900503 GPRESSAVG: 49678500 -32.5047 29.391 -11.4126 28.3709 6.58413 -66.0089 -13.5821 -64.9965 0.403849 TIMING: 49678500 CPU: 73826.6, 0.00840653/step Wall: 73826.6, 0.00840653/step, 0.750749 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49678500 1838.4240 10337.5614 6884.0362 89.9277 -68148.9046 -376.2042 0.0000 0.0000 22126.2692 -27248.8903 312.6775 -49375.1595 -27068.7505 310.6446 167.8907 188.3619 310843.8086 -9.1764 -8.5056 LDB: ============= START OF LOAD BALANCING ============== 73830.5 LDB: ============== END OF LOAD BALANCING =============== 73830.5 LDB: =============== DONE WITH MIGRATION ================ 73830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73830.8 LDB: Largest compute 2959 load 0.040761 is 13.7% of average load 0.298036 LDB: Average compute 0.010242 is 3.4% of average load 0.298036 LDB: TIME 73830.8 LOAD: AVG 0.298036 MAX 0.320555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73830.8 LOAD: AVG 0.298036 MAX 0.320555 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73830.8 LOAD: AVG 0.298036 MAX 0.314197 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73830.8 LDB: =============== DONE WITH MIGRATION ================ 73830.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49679000 193.013 -131.577 -82.3133 -131.577 43.2837 -130.79 -82.3133 -130.79 35.0146 GPRESSURE: 49679000 220.331 -33.6284 74.0909 -260.939 204.593 -186.028 11.8153 -224.105 -89.3597 PRESSAVG: 49679000 -28.9825 53.2892 46.1789 53.2892 60.8235 -11.2954 46.1789 -11.2954 -16.6451 GPRESSAVG: 49679000 -29.4393 52.6404 44.6248 54.5707 62.5269 -11.612 45.8437 -10.3474 -17.8078 TIMING: 49679000 CPU: 73830.8, 0.00838051/step Wall: 73830.8, 0.00838051/step, 0.747262 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49679000 1868.6852 10416.4458 6883.3422 84.7606 -67563.1286 -688.7357 0.0000 0.0000 22086.6943 -26911.9361 312.1182 -48998.6304 -26741.2476 311.5313 90.4371 111.8547 311221.5260 5.0653 5.0932 PRESSURE: 49679500 -299.522 -422.8 -352.935 -422.8 87.1252 -137.868 -352.935 -137.868 -238.569 GPRESSURE: 49679500 -264.98 -291.268 -639.395 -292.921 78.9945 -180.474 -237.726 -186.4 -187.881 PRESSAVG: 49679500 -51.9591 53.4962 74.7861 53.4962 32.3146 -8.68629 74.7861 -8.68629 4.88264 GPRESSAVG: 49679500 -50.6006 54.4194 74.4263 54.8682 33.2666 -7.35822 74.1234 -10.8633 3.71114 TIMING: 49679500 CPU: 73835, 0.00838002/step Wall: 73835, 0.00838002/step, 0.746055 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49679500 1856.1189 10272.6912 6881.7372 87.7432 -68022.3459 -503.6432 0.0000 0.0000 22034.7777 -27392.9209 311.3846 -49427.6986 -27231.2404 310.8895 -150.3220 -124.6220 310810.0759 -4.9206 -4.5410 WRITING COORDINATES TO DCD FILE AT STEP 49680000 WRITING COORDINATES TO RESTART FILE AT STEP 49680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49680000 253.02 221.9 -32.2733 221.9 -224.15 -350.454 -32.2733 -350.454 479.999 GPRESSURE: 49680000 234.501 111.933 -72.8203 120.834 -145.11 -377.867 -41.9442 -190.157 486.621 PRESSAVG: 49680000 -38.5212 11.3052 -4.15583 11.3052 18.3161 26.1742 -4.15583 26.1742 -24.3831 GPRESSAVG: 49680000 -38.1796 10.6051 -2.36524 9.71025 18.6769 26.8647 -4.53834 25.2799 -22.6163 TIMING: 49680000 CPU: 73839.2, 0.00847312/step Wall: 73839.2, 0.00847312/step, 0.753167 hours remaining, 3852.597656 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: 49680000 1899.2300 10300.1602 6864.3721 90.8004 -68091.6476 -380.9680 0.0000 0.0000 21973.3989 -27344.6541 310.5172 -49318.0530 -27169.6189 309.1124 169.6229 192.0042 311262.9261 -14.8627 -14.0397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49680000 LDB: ============= START OF LOAD BALANCING ============== 73844 LDB: ============== END OF LOAD BALANCING =============== 73844 LDB: =============== DONE WITH MIGRATION ================ 73844 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73844.3 LDB: Largest compute 134 load 0.039488 is 13.3% of average load 0.297119 LDB: Average compute 0.010189 is 3.4% of average load 0.297119 LDB: TIME 73844.3 LOAD: AVG 0.297119 MAX 0.321198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73844.3 LOAD: AVG 0.297119 MAX 0.321198 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73844.3 LOAD: AVG 0.297119 MAX 0.313381 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73844.3 LDB: =============== DONE WITH MIGRATION ================ 73844.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49680500 430.773 -279.519 -226.546 -279.519 -42.7767 -576.608 -226.546 -576.608 311.739 GPRESSURE: 49680500 346.96 -207.904 -387.19 -376.291 133.085 -316.755 -120.007 -362.633 379.486 PRESSAVG: 49680500 43.378 107.648 -1.73884 107.648 -9.08311 2.07054 -1.73884 2.07054 59.2258 GPRESSAVG: 49680500 43.3427 108.72 -2.72178 107.817 -8.59547 0.82994 -2.55595 3.0286 57.6616 TIMING: 49680500 CPU: 73843.4, 0.00844078/step Wall: 73843.4, 0.00844078/step, 0.749119 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49680500 1883.8669 10353.3250 6858.7710 79.2403 -67874.2179 -428.0145 0.0000 0.0000 21877.2921 -27249.7369 309.1591 -49127.0291 -27080.6823 309.6028 233.2451 286.5104 311002.3818 31.1736 30.8029 PRESSURE: 49681000 -467.956 229.591 -150.526 229.591 -586.295 269.186 -150.526 269.186 -326.199 GPRESSURE: 49681000 -395.165 116.634 -33.4933 18.6433 -592.178 177.856 -157.752 415.827 -295.476 PRESSAVG: 49681000 -25.4653 29.4131 26.3389 29.4131 -8.36733 69.9405 26.3389 69.9405 8.28738 GPRESSAVG: 49681000 -24.3728 30.7751 26.7654 27.0706 -9.85027 71.465 29.4045 68.4045 8.1408 TIMING: 49681000 CPU: 73847.6, 0.00838307/step Wall: 73847.6, 0.00838307/step, 0.742833 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49681000 1962.9535 10327.5678 6809.4689 70.1118 -67863.3961 -527.9233 0.0000 0.0000 21770.9221 -27450.2953 307.6559 -49221.2174 -27281.4090 310.2017 -460.1500 -427.6064 312951.5119 -8.5151 -8.6941 PRESSURE: 49681500 -519.662 75.9506 -143.074 75.9506 330.382 76.6313 -143.074 76.6313 -290.213 GPRESSURE: 49681500 -404.479 125.867 -87.0688 81.8738 125.633 118.416 -247.302 -67.8969 -196.366 PRESSAVG: 49681500 -106.76 57.8979 -8.75316 57.8979 33.4619 73.9598 -8.75316 73.9598 -6.9912 GPRESSAVG: 49681500 -109.024 58.5466 -10.4894 58.7113 35.781 71.1606 -7.77149 72.6735 -6.46397 TIMING: 49681500 CPU: 73851.8, 0.00840013/step Wall: 73851.8, 0.00840013/step, 0.743178 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49681500 1874.6657 10504.9663 6794.8119 85.8606 -68054.8123 -574.8259 0.0000 0.0000 21936.4780 -27432.8556 309.9954 -49369.3337 -27263.6817 309.6411 -159.8311 -158.4039 312070.1437 -26.7632 -26.5691 LDB: ============= START OF LOAD BALANCING ============== 73857.4 LDB: ============== END OF LOAD BALANCING =============== 73857.4 LDB: =============== DONE WITH MIGRATION ================ 73857.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73857.8 LDB: Largest compute 143 load 0.038674 is 13.0% of average load 0.297290 LDB: Average compute 0.010210 is 3.4% of average load 0.297290 LDB: TIME 73857.8 LOAD: AVG 0.29729 MAX 0.337241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73857.8 LOAD: AVG 0.29729 MAX 0.337241 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73857.8 LOAD: AVG 0.29729 MAX 0.313419 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73857.8 LDB: =============== DONE WITH MIGRATION ================ 73857.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49682000 -534.364 116.339 5.77672 116.339 126.312 11.9329 5.77672 11.9329 -19.6522 GPRESSURE: 49682000 -358.345 173.426 -190.858 112.419 4.55645 38.816 -174.68 254.781 -29.7759 PRESSAVG: 49682000 -63.1241 62.2195 51.6799 62.2195 66.2933 2.60863 51.6799 2.60863 -3.89712 GPRESSAVG: 49682000 -62.1605 61.9583 50.4955 62.8543 64.8794 3.65837 51.2857 6.00215 -5.31511 TIMING: 49682000 CPU: 73856, 0.00846472/step Wall: 73856, 0.00846472/step, 0.747717 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49682000 1935.0973 10330.8203 6842.9202 91.0234 -68108.9080 -583.4972 0.0000 0.0000 21782.0504 -27710.4937 307.8132 -49492.5441 -27534.5747 308.5849 -142.5682 -127.8549 310307.1284 -0.2426 -0.8654 PRESSURE: 49682500 7.18866 -507.077 -181.475 -507.077 3.42155 410.946 -181.475 410.946 -199.802 GPRESSURE: 49682500 -49.3249 -253.497 -64.418 -281.817 -121.729 491.545 -119.611 241.322 79.4276 PRESSAVG: 49682500 -51.5127 18.0211 45.2156 18.0211 66.3188 62.411 45.2156 62.411 9.91082 GPRESSAVG: 49682500 -50.3652 18.124 45.9216 18.0088 67.0579 63.9806 47.5422 61.3475 9.36323 TIMING: 49682500 CPU: 73860.2, 0.0083926/step Wall: 73860.2, 0.0083926/step, 0.740181 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49682500 1874.1890 10339.0905 6889.9402 72.1490 -67808.6533 -653.1267 0.0000 0.0000 21775.5337 -27510.8776 307.7211 -49286.4113 -27336.9417 307.7140 -63.0640 -30.5422 311173.9187 8.2390 8.6853 PRESSURE: 49683000 26.7566 -124.368 -71.4373 -124.368 118.087 -141.055 -71.4373 -141.055 -231.992 GPRESSURE: 49683000 119.193 85.797 -229.941 -132.487 73.5205 -138.129 -131.081 24.4062 -270.065 PRESSAVG: 49683000 9.02256 37.4593 28.8791 37.4593 15.5858 -5.9216 28.8791 -5.9216 11.2222 GPRESSAVG: 49683000 8.64282 36.7627 28.2428 37.9756 13.538 -4.51894 28.2127 -5.93831 14.0272 TIMING: 49683000 CPU: 73864.5, 0.00845411/step Wall: 73864.5, 0.00845411/step, 0.744431 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49683000 1910.0940 10395.8701 6858.9582 98.7217 -67639.6811 -734.4846 0.0000 0.0000 21724.7532 -27385.7686 307.0035 -49110.5218 -27214.5118 309.2767 -29.0497 -25.7836 311391.9784 11.9435 12.0693 PRESSURE: 49683500 -315.559 343.379 181.862 343.379 -355.941 -99.6317 181.862 -99.6317 -75.452 GPRESSURE: 49683500 -262.531 232.919 318.302 162.794 -380.366 -134.992 370.554 -181.697 -134.071 PRESSAVG: 49683500 31.967 29.7749 -4.3123 29.7749 -1.93619 53.9661 -4.3123 53.9661 -24.7235 GPRESSAVG: 49683500 30.9003 29.0537 -1.57515 29.5611 -3.95586 52.7376 -4.63915 53.8489 -24.7992 TIMING: 49683500 CPU: 73868.7, 0.00842441/step Wall: 73868.7, 0.00842441/step, 0.740646 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49683500 1879.4012 10447.8215 6843.5159 97.0287 -68014.2178 -555.4057 0.0000 0.0000 21933.1835 -27368.6726 309.9489 -49301.8561 -27200.5245 308.9752 -248.9840 -258.9892 311911.4591 1.7691 0.7150 LDB: ============= START OF LOAD BALANCING ============== 73870.9 LDB: ============== END OF LOAD BALANCING =============== 73870.9 LDB: =============== DONE WITH MIGRATION ================ 73870.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73871.2 LDB: Largest compute 754 load 0.038506 is 13.0% of average load 0.296851 LDB: Average compute 0.010186 is 3.4% of average load 0.296851 LDB: TIME 73871.2 LOAD: AVG 0.296851 MAX 0.314258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73871.3 LOAD: AVG 0.296851 MAX 0.314258 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73871.3 LOAD: AVG 0.296851 MAX 0.31281 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73871.3 LDB: =============== DONE WITH MIGRATION ================ 73871.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49684000 -267.783 491.443 103.392 491.443 44.1056 -122.156 103.392 -122.156 -307.63 GPRESSURE: 49684000 -289.516 428.576 50.9599 247.663 203.599 61.4633 -21.6613 -55.5992 -351.971 PRESSAVG: 49684000 -12.4336 103.304 57.8647 103.304 26.5092 65.7507 57.8647 65.7507 -26.785 GPRESSAVG: 49684000 -11.9006 100.881 57.6707 103.26 26.482 65.0726 58.3391 66.166 -25.5172 TIMING: 49684000 CPU: 73872.9, 0.00843629/step Wall: 73872.9, 0.00843629/step, 0.740519 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49684000 1891.0294 10377.3075 6860.2527 82.3027 -67772.1418 -642.3221 0.0000 0.0000 22032.8489 -27170.7228 311.3573 -49203.5717 -26999.5380 310.0207 -177.1026 -145.9627 312053.5031 -4.2365 -3.6453 PRESSURE: 49684500 -239.384 -57.3514 -563.651 -57.3514 -605.756 -0.00446631 -563.651 -0.00446633 -296.981 GPRESSURE: 49684500 -244.694 -78.0699 -531.805 -65.3844 -581.463 15.4013 -444.57 -186.403 -233.942 PRESSAVG: 49684500 -7.50153 -6.20659 -7.68594 -6.20659 27.4924 69.0671 -7.68594 69.0671 -6.70926 GPRESSAVG: 49684500 -7.85946 -4.41346 -8.16506 -7.83817 27.2352 68.7691 -6.93602 67.9332 -6.32054 TIMING: 49684500 CPU: 73877.1, 0.00844866/step Wall: 73877.1, 0.00844866/step, 0.740431 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49684500 1896.2167 10379.2282 6860.2066 89.1481 -67780.3203 -660.0998 0.0000 0.0000 21894.6493 -27320.9712 309.4043 -49215.6205 -27150.0045 310.1952 -380.7070 -353.3663 311026.9501 4.4272 4.3517 WRITING COORDINATES TO DCD FILE AT STEP 49685000 WRITING COORDINATES TO RESTART FILE AT STEP 49685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49685000 339.253 136.267 -168.122 136.267 90.3785 -49.391 -168.122 -49.391 486.656 GPRESSURE: 49685000 322.992 112.665 -100.548 -50.7991 128.599 -43.9714 25.3024 107.479 506.462 PRESSAVG: 49685000 -8.19221 18.5465 22.481 18.5465 21.231 -3.57915 22.481 -3.57915 13.2176 GPRESSAVG: 49685000 -8.18955 15.9665 22.7377 20.478 19.9494 -5.97821 21.2526 -3.14369 13.3048 TIMING: 49685000 CPU: 73881.3, 0.00843422/step Wall: 73881.3, 0.00843422/step, 0.737994 hours remaining, 3852.597656 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: 49685000 1848.0891 10428.2362 6856.0476 75.4779 -67705.3456 -567.7982 0.0000 0.0000 21956.4907 -27108.8024 310.2783 -49065.2930 -26940.6345 311.1533 305.4291 319.3511 311524.8492 8.7521 8.3549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49685000 LDB: ============= START OF LOAD BALANCING ============== 73884.4 LDB: ============== END OF LOAD BALANCING =============== 73884.4 LDB: =============== DONE WITH MIGRATION ================ 73884.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73884.7 LDB: Largest compute 754 load 0.041710 is 14.1% of average load 0.295567 LDB: Average compute 0.010176 is 3.4% of average load 0.295567 LDB: TIME 73884.7 LOAD: AVG 0.295567 MAX 0.315044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73884.7 LOAD: AVG 0.295567 MAX 0.315044 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73884.7 LOAD: AVG 0.295567 MAX 0.311611 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73884.7 LDB: =============== DONE WITH MIGRATION ================ 73884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49685500 480.259 351.603 199.289 351.603 494.093 -128.944 199.289 -128.944 -43.0123 GPRESSURE: 49685500 385.365 309.748 233.95 416.59 474.036 -124.549 -32.8973 73.6739 117.953 PRESSAVG: 49685500 -17.9885 19.466 90.5647 19.466 40.1907 4.41114 90.5647 4.41114 13.1012 GPRESSAVG: 49685500 -16.8864 19.6491 90.8735 19.6284 39.4813 5.94745 90.0674 3.07208 13.6965 TIMING: 49685500 CPU: 73885.6, 0.00843329/step Wall: 73885.6, 0.00843329/step, 0.736742 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49685500 1844.0665 10395.3297 6820.5814 86.4056 -67963.2805 -513.0501 0.0000 0.0000 21883.3731 -27446.5744 309.2450 -49329.9475 -27271.5846 309.1575 310.4466 325.7847 310236.6205 11.7678 12.0971 PRESSURE: 49686000 -553.828 134.811 -185.034 134.811 -274.437 12.5281 -185.034 12.5281 -188.674 GPRESSURE: 49686000 -540.691 134.66 -96.6584 253.91 -360.851 1.08741 -480.231 -55.868 -59.4112 PRESSAVG: 49686000 -6.16881 25.5353 20.9194 25.5353 33.5391 -26.3205 20.9194 -26.3205 -8.45697 GPRESSAVG: 49686000 -5.07937 25.9236 19.896 26.575 33.0326 -26.403 20.7384 -26.0684 -7.01386 TIMING: 49686000 CPU: 73889.8, 0.00845304/step Wall: 73889.8, 0.00845305/step, 0.737293 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49686000 1848.3717 10312.3616 6784.6204 69.3661 -67667.0144 -716.4946 0.0000 0.0000 21714.8322 -27653.9570 306.8633 -49368.7892 -27475.3130 309.4515 -338.9795 -320.3176 311163.2439 6.3044 6.9798 PRESSURE: 49686500 382.55 385.64 45.4902 385.64 156.801 -126.659 45.4902 -126.659 555.354 GPRESSURE: 49686500 464.897 297.459 86.5544 44.1887 166.666 -30.555 57.2963 -213.328 477.734 PRESSAVG: 49686500 30.2383 21.319 20.2747 21.319 -17.376 -19.4445 20.2747 -19.4445 -18.9699 GPRESSAVG: 49686500 31.9075 20.8887 19.836 21.1552 -14.8001 -20.9079 22.5544 -17.8099 -18.6822 TIMING: 49686500 CPU: 73894, 0.00843679/step Wall: 73894, 0.00843679/step, 0.734704 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49686500 1858.1676 10295.3124 6809.5041 73.4498 -67947.4444 -498.0076 0.0000 0.0000 21769.8921 -27639.1260 307.6413 -49409.0181 -27470.4975 308.9361 364.9018 369.7658 310356.5583 -2.0359 -0.5249 LDB: ============= START OF LOAD BALANCING ============== 73897.9 LDB: ============== END OF LOAD BALANCING =============== 73897.9 LDB: =============== DONE WITH MIGRATION ================ 73897.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73898.2 LDB: Largest compute 754 load 0.040921 is 13.7% of average load 0.297615 LDB: Average compute 0.010226 is 3.4% of average load 0.297615 LDB: TIME 73898.3 LOAD: AVG 0.297615 MAX 0.327352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73898.3 LOAD: AVG 0.297615 MAX 0.327352 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73898.3 LOAD: AVG 0.297615 MAX 0.313795 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73898.3 LDB: =============== DONE WITH MIGRATION ================ 73898.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49687000 341.932 433.621 261.859 433.621 -300.714 473.75 261.859 473.75 -164.787 GPRESSURE: 49687000 237.188 382.047 162.791 296.029 -244.518 344.491 283.837 390.477 -119.749 PRESSAVG: 49687000 71.0744 93.0264 46.2256 93.0264 -42.8825 27.838 46.2256 27.838 -5.47823 GPRESSAVG: 49687000 71.2597 93.7697 47.7941 93.606 -43.4174 28.1657 43.7823 28.7858 -3.28118 TIMING: 49687000 CPU: 73898.2, 0.00844055/step Wall: 73898.2, 0.00844055/step, 0.733859 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49687000 1904.8673 10302.3812 6797.1472 84.2176 -67899.2197 -636.5552 0.0000 0.0000 21846.5787 -27600.5830 308.7250 -49447.1617 -27434.7052 308.1533 -41.1899 -42.3597 311173.1442 7.5712 8.1870 PRESSURE: 49687500 -108.243 20.6969 -338.704 20.6969 143.658 742.332 -338.704 742.332 468.66 GPRESSURE: 49687500 -98.2763 -19.5427 -238.831 -12.8603 210.888 501.425 -249.523 602.987 429.817 PRESSAVG: 49687500 22.5561 58.6995 -42.2203 58.6995 -19.9555 37.5047 -42.2203 37.5047 25.3742 GPRESSAVG: 49687500 20.8147 61.0634 -41.8828 58.0126 -19.3087 36.6212 -41.6313 37.0316 24.8171 TIMING: 49687500 CPU: 73902.4, 0.00840905/step Wall: 73902.4, 0.00840905/step, 0.729952 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49687500 1859.1331 10283.2759 6840.3022 76.9261 -67616.1969 -726.3804 0.0000 0.0000 22046.8052 -27236.1348 311.5545 -49282.9400 -27064.6219 308.5142 168.0249 180.8096 310551.7556 9.3249 8.7744 PRESSURE: 49688000 608.383 -43.0903 380.344 -43.0903 -167.361 -111.753 380.344 -111.753 537.912 GPRESSURE: 49688000 597.484 65.9181 554.597 -201.566 -85.9966 5.16057 234.567 -6.315 540.083 PRESSAVG: 49688000 -6.37432 22.5746 -4.95317 22.5746 58.8392 20.9167 -4.95317 20.9167 2.47232 GPRESSAVG: 49688000 -6.87201 24.2165 -4.4322 23.6199 59.6985 21.7301 -5.53939 19.7649 2.28691 TIMING: 49688000 CPU: 73906.6, 0.00841338/step Wall: 73906.6, 0.00841338/step, 0.729159 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49688000 1838.2666 10262.1925 6897.4361 77.0061 -67662.5632 -517.7375 0.0000 0.0000 21971.9544 -27133.4449 310.4968 -49105.3993 -26961.2059 310.6438 326.3113 350.5237 310202.5956 18.3124 18.3712 LDB: ============= START OF LOAD BALANCING ============== 73911.4 LDB: ============== END OF LOAD BALANCING =============== 73911.4 LDB: =============== DONE WITH MIGRATION ================ 73911.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73911.7 LDB: Largest compute 754 load 0.041828 is 14.0% of average load 0.297935 LDB: Average compute 0.010243 is 3.4% of average load 0.297935 LDB: TIME 73911.7 LOAD: AVG 0.297935 MAX 0.322694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73911.7 LOAD: AVG 0.297935 MAX 0.322694 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73911.7 LOAD: AVG 0.297935 MAX 0.314045 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73911.7 LDB: =============== DONE WITH MIGRATION ================ 73911.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49688500 -818.876 88.8708 423.759 88.8708 -438.969 -573.844 423.759 -573.844 -503.304 GPRESSURE: 49688500 -877.835 -143.641 507.622 94.9876 -336.23 -532.052 427.519 -285.648 -525.519 PRESSAVG: 49688500 -19.0029 -3.89032 52.3056 -3.89032 13.588 -20.6161 52.3056 -20.6161 19.666 GPRESSAVG: 49688500 -20.2674 -2.99162 49.8722 -3.03615 13.5648 -19.9649 52.9157 -19.7998 19.8023 TIMING: 49688500 CPU: 73910.8, 0.00843678/step Wall: 73910.8, 0.00843678/step, 0.730016 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49688500 1915.1672 10424.1147 6837.9367 90.8996 -67631.6450 -838.7951 0.0000 0.0000 22283.9734 -26918.3487 314.9061 -49202.3221 -26740.3251 311.2417 -587.0498 -579.8614 310076.6710 4.7504 4.3666 PRESSURE: 49689000 292.55 115.735 137.413 115.735 161.892 -193.647 137.413 -193.647 450.302 GPRESSURE: 49689000 457.591 116.887 19.5309 305.193 97.7131 -131.248 80.2052 -103.549 402.084 PRESSAVG: 49689000 -10.9019 30.5747 8.73696 30.5747 -25.0689 -1.12003 8.73696 -1.12003 32.6774 GPRESSAVG: 49689000 -10.3253 28.2973 10.3267 31.9418 -25.0371 -1.72008 9.85656 -2.06675 30.7572 TIMING: 49689000 CPU: 73915.1, 0.00842903/step Wall: 73915.1, 0.00842902/step, 0.728174 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49689000 1798.9786 10414.4794 6801.3429 87.9914 -67446.9603 -795.2667 0.0000 0.0000 22084.0270 -27055.4077 312.0805 -49139.4347 -26880.9631 311.7341 301.5813 319.1294 311792.9893 -1.0978 -1.5351 PRESSURE: 49689500 45.7414 166.267 -361.089 166.267 -163.525 -278.769 -361.089 -278.769 751.187 GPRESSURE: 49689500 34.9043 115.439 -297.347 127.67 -108.75 -212.713 -293.257 -361.751 723.69 PRESSAVG: 49689500 -56.8918 47.2634 31.5775 47.2634 36.3438 63.7615 31.5775 63.7615 17.6244 GPRESSAVG: 49689500 -56.7212 49.2655 33.4502 46.3229 36.313 64.2734 33.1651 63.984 17.5502 TIMING: 49689500 CPU: 73919.3, 0.00847374/step Wall: 73919.3, 0.00847374/step, 0.73086 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49689500 1874.3782 10345.8774 6889.9925 83.8464 -67557.7433 -620.3367 0.0000 0.0000 22050.7749 -26933.2105 311.6106 -48983.9854 -26763.3344 312.2551 211.1345 216.6149 311769.8644 -0.9745 -0.9527 LDB: ============= START OF LOAD BALANCING ============== 73924.9 LDB: ============== END OF LOAD BALANCING =============== 73924.9 LDB: =============== DONE WITH MIGRATION ================ 73924.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73925.2 LDB: Largest compute 754 load 0.039489 is 13.3% of average load 0.297018 LDB: Average compute 0.010182 is 3.4% of average load 0.297018 LDB: TIME 73925.2 LOAD: AVG 0.297018 MAX 0.316818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73925.2 LOAD: AVG 0.297018 MAX 0.316818 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73925.2 LOAD: AVG 0.297018 MAX 0.312984 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73925.2 LDB: =============== DONE WITH MIGRATION ================ 73925.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49690000 WRITING COORDINATES TO RESTART FILE AT STEP 49690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49690000 139.726 -373.624 -332.821 -373.624 -303.956 -27.7803 -332.821 -27.7803 464.022 GPRESSURE: 49690000 225.582 -190.287 -98.424 -260.386 -380.22 -3.66682 -279.895 -93.9139 534.422 PRESSAVG: 49690000 -0.558369 29.1295 17.6879 29.1295 -31.3518 17.9532 17.6879 17.9532 7.07359 GPRESSAVG: 49690000 -2.0224 29.3214 17.2139 28.3194 -31.593 18.3531 17.7169 16.2805 7.63046 TIMING: 49690000 CPU: 73923.5, 0.00845686/step Wall: 73923.5, 0.00845686/step, 0.72823 hours remaining, 3852.597656 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: 49690000 1825.7340 10285.5026 6844.1476 95.4746 -67604.1647 -631.6649 0.0000 0.0000 21911.8171 -27273.1538 309.6470 -49184.9708 -27105.2651 310.4262 99.9307 126.5946 312119.0170 -8.2788 -8.6616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49690000 PRESSURE: 49690500 -254.073 -341.399 -167.141 -341.399 88.7322 -176.326 -167.141 -176.326 207.906 GPRESSURE: 49690500 -75.6781 -304.419 12.5859 -278.98 107.284 -160.682 35.5929 -195.675 86.0377 PRESSAVG: 49690500 -12.1936 -12.0689 40.3839 -12.0689 36.7418 27.8291 40.3839 27.8291 10.1235 GPRESSAVG: 49690500 -11.1922 -13.6819 40.02 -12.0137 36.8601 27.384 39.5437 28.7126 10.3252 TIMING: 49690500 CPU: 73927.8, 0.00853307/step Wall: 73927.8, 0.00853307/step, 0.733607 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49690500 1940.6468 10402.8343 6829.4650 82.6007 -67509.6913 -742.1808 0.0000 0.0000 21819.3031 -27177.0222 308.3396 -48996.3253 -27011.3981 310.6671 14.1885 39.2146 311152.6082 11.5572 11.9977 PRESSURE: 49691000 -147.407 38.299 36.5329 38.299 422.363 -79.0207 36.5329 -79.0207 -114.714 GPRESSURE: 49691000 -124.318 -62.8998 100.709 228.905 372.336 11.3112 -16.1576 -280.957 -71.2862 PRESSAVG: 49691000 -43.8572 -5.77431 45.2565 -5.77431 -13.9263 1.49719 45.2565 1.49719 20.2977 GPRESSAVG: 49691000 -45.1306 -7.4924 44.3854 -4.88407 -14.1344 1.0075 46.4479 1.84568 19.593 TIMING: 49691000 CPU: 73932, 0.00847492/step Wall: 73932, 0.00847492/step, 0.72743 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49691000 1901.9136 10350.4355 6841.8972 83.4347 -67643.9360 -580.1996 0.0000 0.0000 22024.7071 -27021.7474 311.2423 -49046.4545 -26853.2727 310.6714 53.4141 58.9107 311228.9304 -12.4953 -13.2240 PRESSURE: 49691500 -269.249 -220.608 211.861 -220.608 113.659 -41.3751 211.861 -41.3751 -66.361 GPRESSURE: 49691500 -179.753 -133.508 79.4384 -148.202 71.6993 -110.989 -74.2107 -107.369 -76.8834 PRESSAVG: 49691500 -63.5679 0.724403 82.4748 0.724403 -11.0114 -8.4147 82.4748 -8.4147 -17.3212 GPRESSAVG: 49691500 -64.0327 0.882354 83.9922 0.624825 -9.64546 -7.81791 81.705 -9.24552 -16.9884 TIMING: 49691500 CPU: 73936.2, 0.00838221/step Wall: 73936.2, 0.00838221/step, 0.718308 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49691500 1863.7421 10455.5332 6826.5081 85.6148 -67559.7756 -676.4372 0.0000 0.0000 22073.9209 -26930.8936 311.9377 -49004.8145 -26761.2869 311.7235 -73.9837 -61.6456 312636.4565 -30.6335 -30.2222 LDB: ============= START OF LOAD BALANCING ============== 73938.5 LDB: ============== END OF LOAD BALANCING =============== 73938.5 LDB: =============== DONE WITH MIGRATION ================ 73938.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73938.8 LDB: Largest compute 754 load 0.037493 is 12.6% of average load 0.296750 LDB: Average compute 0.010194 is 3.4% of average load 0.296750 LDB: TIME 73938.8 LOAD: AVG 0.29675 MAX 0.318411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73938.8 LOAD: AVG 0.29675 MAX 0.318411 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73938.8 LOAD: AVG 0.29675 MAX 0.312987 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73938.8 LDB: =============== DONE WITH MIGRATION ================ 73938.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49692000 444.878 315.732 17.0159 315.732 -84.5019 -201.479 17.0159 -201.479 94.0552 GPRESSURE: 49692000 405.948 225.651 -73.2909 196.9 -20.4658 -285.273 49.1514 -58.7477 59.4259 PRESSAVG: 49692000 8.2918 35.9009 45.0914 35.9009 -40.1005 16.3291 45.0914 16.3291 -19.0369 GPRESSAVG: 49692000 8.57696 35.5368 43.679 37.0209 -39.7046 14.2364 44.8476 18.0713 -18.2744 TIMING: 49692000 CPU: 73940.4, 0.00836497/step Wall: 73940.4, 0.00836497/step, 0.71567 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49692000 1913.3330 10376.3259 6809.9083 90.4078 -67685.3103 -605.8908 0.0000 0.0000 22249.0953 -26852.1309 314.4132 -49101.2262 -26679.0960 311.4802 151.4770 148.3028 310849.3126 -16.9485 -16.4674 PRESSURE: 49692500 -290.128 154.62 -99.6156 154.62 -478.291 281.625 -99.6156 281.625 -518.998 GPRESSURE: 49692500 -385.33 94.0688 -148.009 141.064 -337.251 223.911 -235.405 61.5978 -490.145 PRESSAVG: 49692500 -11.1069 -5.75922 8.67349 -5.75922 -32.5621 33.1193 8.67349 33.1193 -21.8727 GPRESSAVG: 49692500 -11.5129 -6.18682 7.10014 -4.75771 -29.6247 34.5331 7.70225 32.0909 -22.8104 TIMING: 49692500 CPU: 73944.6, 0.0083856/step Wall: 73944.6, 0.0083856/step, 0.71627 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49692500 1903.3920 10367.0192 6791.8811 83.7550 -67406.6354 -804.8017 0.0000 0.0000 21874.8785 -27190.5112 309.1250 -49065.3896 -27012.5813 311.0010 -429.1391 -404.2421 312383.4417 -21.8472 -21.3160 PRESSURE: 49693000 -29.9747 262.876 -471.599 262.876 -286.915 -459.771 -471.599 -459.771 369.902 GPRESSURE: 49693000 61.7961 131.499 -391.508 428.755 -292.989 -596.165 -440.922 -404.015 375.405 PRESSAVG: 49693000 15.482 -35.4105 -31.6235 -35.4105 14.8531 32.2649 -31.6235 32.2649 -0.185348 GPRESSAVG: 49693000 13.9342 -34.6395 -32.7858 -34.7009 17.2773 31.8634 -30.6678 33.0985 0.334861 TIMING: 49693000 CPU: 73948.8, 0.00844151/step Wall: 73948.8, 0.00844151/step, 0.719873 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49693000 1928.5477 10309.6965 6868.2651 75.8409 -67958.5503 -561.1398 0.0000 0.0000 21963.5899 -27373.7501 310.3786 -49337.3400 -27206.0086 310.6315 17.6705 48.0709 309996.3239 10.0499 10.5154 LDB: ============= START OF LOAD BALANCING ============== 73951.9 LDB: ============== END OF LOAD BALANCING =============== 73951.9 LDB: =============== DONE WITH MIGRATION ================ 73951.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73952.2 LDB: Largest compute 754 load 0.039515 is 13.3% of average load 0.297575 LDB: Average compute 0.010202 is 3.4% of average load 0.297575 LDB: TIME 73952.2 LOAD: AVG 0.297575 MAX 0.324256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73952.2 LOAD: AVG 0.297575 MAX 0.324256 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73952.2 LOAD: AVG 0.297575 MAX 0.313844 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73952.2 LDB: =============== DONE WITH MIGRATION ================ 73952.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49693500 -77.4509 -130.626 111.562 -130.626 -98.4773 -157.907 111.562 -157.907 -136.952 GPRESSURE: 49693500 -36.1053 -176.5 170.113 -338.371 -150.018 -129.514 92.1206 -313.17 -69.8157 PRESSAVG: 49693500 21.013 32.6318 58.9498 32.6318 12.2399 21.7201 58.9498 21.7201 13.258 GPRESSAVG: 49693500 22.9333 33.3745 58.699 32.8086 11.9366 18.6782 58.9825 21.8954 13.749 TIMING: 49693500 CPU: 73953, 0.00841149/step Wall: 73953, 0.00841149/step, 0.716145 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49693500 1877.0224 10402.5788 6833.2415 85.5032 -67973.9942 -452.2984 0.0000 0.0000 21803.0668 -27424.8799 308.1101 -49227.9467 -27256.8365 309.3964 -104.2933 -85.3129 311297.6995 15.5036 16.2063 PRESSURE: 49694000 408.486 228.242 -121.584 228.242 -386.603 282.306 -121.584 282.306 -173.374 GPRESSURE: 49694000 478.415 178.958 -191.751 232.077 -425.285 388.702 -208.98 318.586 -182.931 PRESSAVG: 49694000 -82.0203 7.25152 5.40154 7.25152 20.1022 -27.7193 5.40154 -27.7193 12.3752 GPRESSAVG: 49694000 -81.1885 7.48879 5.85796 6.22669 19.1053 -28.6159 5.38434 -29.7128 12.1799 TIMING: 49694000 CPU: 73957.2, 0.00840142/step Wall: 73957.2, 0.00840142/step, 0.714121 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49694000 1882.3863 10312.3903 6825.8662 89.5911 -67695.0632 -660.8433 0.0000 0.0000 22025.5519 -27220.1207 311.2542 -49245.6727 -27046.0507 309.9063 -50.4969 -43.2669 311455.1755 -16.5143 -16.6344 PRESSURE: 49694500 -451.895 -9.03815 373.849 -9.03815 -179.97 280.304 373.849 280.304 -31.5166 GPRESSURE: 49694500 -428.138 -166.948 456.676 -5.17341 -119.239 150.598 603.886 336.301 -30.584 PRESSAVG: 49694500 -17.6889 32.0073 -26.9649 32.0073 -5.96677 41.4544 -26.9649 41.4544 13.5407 GPRESSAVG: 49694500 -17.4219 29.8839 -26.8343 31.1975 -4.81702 42.1682 -26.5887 41.2817 14.3049 TIMING: 49694500 CPU: 73961.4, 0.00839075/step Wall: 73961.4, 0.00839075/step, 0.712048 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49694500 1847.0605 10426.4963 6825.7694 74.4826 -67719.2533 -646.3362 0.0000 0.0000 21941.8452 -27249.9355 310.0713 -49191.7807 -27083.0334 311.2062 -221.1273 -192.6535 310142.5219 -3.3717 -2.6447 LDB: ============= START OF LOAD BALANCING ============== 73965.3 LDB: ============== END OF LOAD BALANCING =============== 73965.3 LDB: =============== DONE WITH MIGRATION ================ 73965.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73965.7 LDB: Largest compute 143 load 0.038284 is 12.9% of average load 0.297145 LDB: Average compute 0.010222 is 3.4% of average load 0.297145 LDB: TIME 73965.7 LOAD: AVG 0.297145 MAX 0.322725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73965.7 LOAD: AVG 0.297145 MAX 0.322725 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73965.7 LOAD: AVG 0.297145 MAX 0.313213 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73965.7 LDB: =============== DONE WITH MIGRATION ================ 73965.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49695000 WRITING COORDINATES TO RESTART FILE AT STEP 49695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49695000 637.38 5.86543 -64.0618 5.86543 159.245 -237.815 -64.0618 -237.815 -8.48266 GPRESSURE: 49695000 626.82 47.3017 -45.6061 236.591 131.957 -281.593 -14.447 -296.064 71.9027 PRESSAVG: 49695000 38.4195 58.6956 84.1342 58.6956 -42.9276 4.19261 84.1342 4.19261 1.09513 GPRESSAVG: 49695000 38.0237 59.4536 82.6589 59.9447 -43.6538 2.81951 84.0322 4.68086 1.77445 TIMING: 49695000 CPU: 73965.7, 0.00858359/step Wall: 73965.7, 0.00858359/step, 0.727221 hours remaining, 3852.597656 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: 49695000 1845.5944 10319.2445 6865.5217 86.3235 -67801.1168 -560.3347 0.0000 0.0000 21857.1592 -27387.6081 308.8746 -49244.7673 -27220.8940 309.5875 262.7139 276.8933 309927.7457 -1.1377 -1.2852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49695000 PRESSURE: 49695500 187.342 101.762 -148.749 101.762 523.977 -560.4 -148.749 -560.4 399.332 GPRESSURE: 49695500 203.018 76.4155 -219.582 75.7281 432.781 -521.425 131.001 -521.621 523.548 PRESSAVG: 49695500 4.60077 7.05571 -1.9348 7.05571 10.029 -36.9241 -1.9348 -36.9241 15.1774 GPRESSAVG: 49695500 4.67174 8.75006 -0.941088 6.92991 10.4694 -35.0551 -3.15818 -39.7487 15.5517 TIMING: 49695500 CPU: 73969.9, 0.0084533/step Wall: 73969.9, 0.0084533/step, 0.715008 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49695500 1894.5501 10340.3249 6848.4604 83.3316 -68091.6171 -391.1879 0.0000 0.0000 21918.3183 -27397.8196 309.7388 -49316.1379 -27226.2692 309.7741 370.2172 386.4489 310070.7112 9.9357 10.2310 PRESSURE: 49696000 260.7 -200.154 -144.803 -200.154 -367.966 197.266 -144.803 197.266 -497.904 GPRESSURE: 49696000 4.53126 -0.869894 -173.955 -181.999 -272.233 33.5361 -257.957 340.065 -320.422 PRESSAVG: 49696000 -75.8337 86.7621 47.9367 86.7621 55.9256 8.69388 47.9367 8.69388 41.5845 GPRESSAVG: 49696000 -77.0942 87.7469 46.2417 84.4869 56.4184 8.18115 45.4984 7.33165 42.7039 TIMING: 49696000 CPU: 73974.2, 0.00843413/step Wall: 73974.2, 0.00843413/step, 0.712215 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49696000 1939.6448 10392.8553 6808.7860 85.9221 -67753.4913 -778.8262 0.0000 0.0000 21812.0431 -27493.0662 308.2370 -49305.1092 -27321.5787 310.0292 -201.7235 -196.0411 309207.1551 7.2255 7.3427 LDB: ============= START OF LOAD BALANCING ============== 73978.9 LDB: ============== END OF LOAD BALANCING =============== 73978.9 LDB: =============== DONE WITH MIGRATION ================ 73978.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73979.3 LDB: Largest compute 143 load 0.040551 is 13.6% of average load 0.297697 LDB: Average compute 0.010235 is 3.4% of average load 0.297697 LDB: TIME 73979.3 LOAD: AVG 0.297697 MAX 0.325121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73979.3 LOAD: AVG 0.297697 MAX 0.325121 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73979.3 LOAD: AVG 0.297697 MAX 0.31397 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73979.3 LDB: =============== DONE WITH MIGRATION ================ 73979.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49696500 475.181 -176.488 -314.962 -176.488 204.337 161.925 -314.962 161.925 -204.977 GPRESSURE: 49696500 599.386 -357.847 -261.436 -209.758 287.499 114.035 -211.812 322.053 -244.177 PRESSAVG: 49696500 -18.0724 11.7154 -41.751 11.7154 4.09678 11.5115 -41.751 11.5115 19.5646 GPRESSAVG: 49696500 -17.9253 13.1606 -43.814 13.169 2.54975 12.9406 -38.8144 13.0097 21.0884 TIMING: 49696500 CPU: 73978.4, 0.00845797/step Wall: 73978.4, 0.00845797/step, 0.713054 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49696500 1896.1604 10306.0049 6898.0084 79.7150 -68051.0618 -617.9897 0.0000 0.0000 22130.7309 -27358.4318 312.7405 -49489.1627 -27183.9046 310.5109 158.1804 214.2360 308680.1978 1.8630 1.9043 PRESSURE: 49697000 -31.0617 5.24741 -110.113 5.24741 -197.036 240.774 -110.113 240.774 -166.455 GPRESSURE: 49697000 -9.56092 -190.615 -246.026 -52.9947 -114.257 345.14 -169.831 294.273 -184.574 PRESSAVG: 49697000 37.964 71.4901 37.1382 71.4901 13.7426 10.251 37.1382 10.251 50.4101 GPRESSAVG: 49697000 38.0251 72.9673 39.7354 72.0129 13.9284 10.9948 35.5952 7.55787 49.7445 TIMING: 49697000 CPU: 73982.6, 0.00839108/step Wall: 73982.6, 0.00839108/step, 0.70625 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49697000 1852.6120 10503.2087 6857.7898 81.8128 -68031.2272 -622.7298 0.0000 0.0000 21948.2310 -27410.3026 310.1615 -49358.5336 -27232.0257 310.8712 -131.5175 -102.7974 310513.0445 34.0389 33.8993 PRESSURE: 49697500 137.828 -310.515 -91.6424 -310.515 -171.805 -82.4209 -91.6424 -82.4209 -764.561 GPRESSURE: 49697500 38.1752 -134.836 -89.7767 -150.898 -127.132 -211.084 -101.425 -352.099 -712.002 PRESSAVG: 49697500 76.8439 63.8561 56.2513 63.8561 -102.587 -7.08667 56.2513 -7.08667 -0.24963 GPRESSAVG: 49697500 77.32 64.3777 55.8088 62.4609 -102.401 -8.42332 56.6047 -6.01835 0.44559 TIMING: 49697500 CPU: 73986.8, 0.00838667/step Wall: 73986.8, 0.00838667/step, 0.704714 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49697500 1820.4665 10479.3800 6828.8906 80.9463 -67808.8571 -734.2408 0.0000 0.0000 21923.1789 -27410.2355 309.8075 -49333.4144 -27232.5389 310.8353 -266.1794 -266.9860 312052.4243 -8.6644 -8.2117 LDB: ============= START OF LOAD BALANCING ============== 73992.4 LDB: ============== END OF LOAD BALANCING =============== 73992.4 LDB: =============== DONE WITH MIGRATION ================ 73992.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73992.7 LDB: Largest compute 754 load 0.039711 is 13.3% of average load 0.297813 LDB: Average compute 0.010257 is 3.4% of average load 0.297813 LDB: TIME 73992.7 LOAD: AVG 0.297813 MAX 0.327639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 73992.7 LOAD: AVG 0.297813 MAX 0.327639 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 73992.7 LOAD: AVG 0.297813 MAX 0.314012 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 73992.7 LDB: =============== DONE WITH MIGRATION ================ 73992.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49698000 125.43 -399.839 -13.7027 -399.839 -31.1743 -160.356 -13.7027 -160.356 -758.748 GPRESSURE: 49698000 179.566 -316.485 -110.505 -340.747 -151.012 -214.658 34.5842 -193.1 -662.981 PRESSAVG: 49698000 53.739 25.695 -5.95824 25.695 -28.5415 -70.3249 -5.95824 -70.3249 8.4095 GPRESSAVG: 49698000 54.6707 22.109 -5.46463 28.0761 -30.6639 -68.7351 -6.25366 -70.951 8.66608 TIMING: 49698000 CPU: 73991, 0.00843124/step Wall: 73991, 0.00843124/step, 0.707288 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49698000 1919.1078 10327.7814 6864.3104 85.4489 -67665.1642 -883.4422 0.0000 0.0000 21928.0297 -27423.9281 309.8761 -49351.9578 -27256.0403 310.6728 -221.4976 -211.4757 309906.0021 11.2023 10.8910 PRESSURE: 49698500 204.231 168.107 315.157 168.107 120.717 176.417 315.157 176.417 369.247 GPRESSURE: 49698500 304.651 274.328 265.973 263.415 154.472 225.114 213.527 327.394 345.737 PRESSAVG: 49698500 59.3883 67.7928 -1.35622 67.7928 -74.8309 -64.999 -1.35622 -64.999 -33.0857 GPRESSAVG: 49698500 59.5597 69.3595 -2.45931 68.3927 -76.2201 -65.4501 -2.11515 -62.0789 -31.8766 TIMING: 49698500 CPU: 73995.2, 0.00837547/step Wall: 73995.2, 0.00837547/step, 0.701445 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49698500 1853.9770 10320.1602 6844.1467 81.4472 -67962.5704 -461.3085 0.0000 0.0000 21933.4395 -27390.7083 309.9525 -49324.1479 -27218.2716 309.8340 231.3981 268.2867 311757.6844 -16.1761 -16.1790 PRESSURE: 49699000 -293.878 -224.96 352.902 -224.96 178.863 -290.84 352.902 -290.84 -131.268 GPRESSURE: 49699000 -266.538 10.4282 78.9157 -234.548 273.19 -321.904 431.051 -228.972 -181.832 PRESSAVG: 49699000 -24.9231 11.0121 -1.51978 11.0121 16.9362 24.446 -1.51978 24.446 -15.99 GPRESSAVG: 49699000 -26.0519 11.2762 -1.20674 10.8659 17.1002 26.2776 -0.241371 23.5732 -16.0903 TIMING: 49699000 CPU: 73999.4, 0.00843398/step Wall: 73999.4, 0.00843398/step, 0.705174 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49699000 1885.3333 10320.3015 6860.3633 77.7230 -68083.2681 -504.4735 0.0000 0.0000 21816.6397 -27627.3808 308.3020 -49444.0205 -27460.6529 308.7562 -82.0944 -58.3933 310483.8090 -7.9923 -8.3473 PRESSURE: 49699500 286.535 357.621 -462.958 357.621 292.217 16.0659 -462.958 16.0659 630.501 GPRESSURE: 49699500 216.273 123.617 -411.607 199.194 410.479 62.1113 -560.627 -49.5224 585.362 PRESSAVG: 49699500 26.4464 1.94811 13.5495 1.94811 11.8476 20.0985 13.5495 20.0985 11.5058 GPRESSAVG: 49699500 25.4456 1.12615 13.1452 -1.03673 13.4529 18.2541 13.3656 20.3945 8.4962 TIMING: 49699500 CPU: 74003.6, 0.00843026/step Wall: 74003.6, 0.00843026/step, 0.703693 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49699500 1867.9243 10173.8567 6861.2007 83.1116 -67876.5410 -670.8838 0.0000 0.0000 21804.8739 -27756.4575 308.1357 -49561.3315 -27576.0159 308.3730 403.0844 404.0380 309781.8698 16.5999 15.7982 LDB: ============= START OF LOAD BALANCING ============== 74005.8 LDB: ============== END OF LOAD BALANCING =============== 74005.8 LDB: =============== DONE WITH MIGRATION ================ 74005.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74006.2 LDB: Largest compute 754 load 0.040764 is 13.7% of average load 0.297722 LDB: Average compute 0.010249 is 3.4% of average load 0.297722 LDB: TIME 74006.2 LOAD: AVG 0.297722 MAX 0.329865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74006.2 LOAD: AVG 0.297722 MAX 0.329865 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74006.2 LOAD: AVG 0.297722 MAX 0.313992 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74006.2 LDB: =============== DONE WITH MIGRATION ================ 74006.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49700000 WRITING COORDINATES TO RESTART FILE AT STEP 49700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49700000 -214.558 11.1402 -182.05 11.1402 135.095 -222.266 -182.05 -222.266 -181.846 GPRESSURE: 49700000 -213.742 36.5124 -442.944 -76.6241 216.918 -199.793 -162.454 -170.025 -166.675 PRESSAVG: 49700000 20.0455 3.88516 4.69283 3.88516 8.37546 -36.6877 4.69283 -36.6877 -2.74777 GPRESSAVG: 49700000 20.5276 4.64364 2.68127 4.84267 5.66501 -36.9804 5.13432 -36.9088 -2.72422 TIMING: 49700000 CPU: 74007.8, 0.00847666/step Wall: 74007.8, 0.00847666/step, 0.706388 hours remaining, 3852.597656 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: 49700000 1928.0044 10255.3297 6864.3919 81.8943 -67836.8265 -798.6980 0.0000 0.0000 21815.5100 -27690.3942 308.2860 -49505.9042 -27520.1474 308.3329 -87.1030 -54.4997 309803.5932 8.5577 7.8228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49700000 PRESSURE: 49700500 -51.2715 -240.106 110.243 -240.106 -343.348 137.722 110.243 137.722 -37.0085 GPRESSURE: 49700500 84.8232 -16.2344 78.6472 -218.05 -359.19 193.615 84.8122 88.243 -92.015 PRESSAVG: 49700500 39.7282 -3.00961 7.0784 -3.00961 -93.2448 3.98246 7.0784 3.98246 4.78219 GPRESSAVG: 49700500 37.5362 -2.22653 8.29668 -3.11472 -94.0681 2.33206 6.44132 2.61231 4.67224 TIMING: 49700500 CPU: 74012, 0.00840219/step Wall: 74012, 0.00840219/step, 0.699015 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49700500 1894.1040 10347.3727 6832.2700 84.1230 -67889.3291 -663.2403 0.0000 0.0000 21927.9661 -27466.7337 309.8752 -49394.6998 -27298.3833 309.6360 -143.8762 -122.1272 310417.3705 -16.2448 -17.2866 PRESSURE: 49701000 77.6126 366.048 -86.856 366.048 -43.6997 260.202 -86.856 260.202 -292.58 GPRESSURE: 49701000 -36.0427 188.43 -78.6982 351.26 -17.0661 251.212 -214.56 168.876 -184.406 PRESSAVG: 49701000 25.5474 -29.5886 81.3809 -29.5886 14.4816 -2.5519 81.3809 -2.5519 27.9138 GPRESSAVG: 49701000 26.8775 -31.6302 80.7348 -30.3269 12.944 -3.6472 79.9368 -1.44819 25.1197 TIMING: 49701000 CPU: 74016.2, 0.00834057/step Wall: 74016.2, 0.00834057/step, 0.69273 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49701000 1852.1790 10167.4152 6832.9911 81.7858 -67657.7215 -818.3186 0.0000 0.0000 22042.0557 -27499.6132 311.4874 -49541.6689 -27315.9089 310.0580 -86.2222 -79.1715 310737.2484 22.6476 21.6471 LDB: ============= START OF LOAD BALANCING ============== 74019.3 LDB: ============== END OF LOAD BALANCING =============== 74019.3 LDB: =============== DONE WITH MIGRATION ================ 74019.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74019.6 LDB: Largest compute 754 load 0.039744 is 13.3% of average load 0.297739 LDB: Average compute 0.010238 is 3.4% of average load 0.297739 LDB: TIME 74019.6 LOAD: AVG 0.297739 MAX 0.324054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74019.6 LOAD: AVG 0.297739 MAX 0.324054 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74019.6 LOAD: AVG 0.297739 MAX 0.31398 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74019.6 LDB: =============== DONE WITH MIGRATION ================ 74019.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49701500 -456.872 -171.411 -71.4601 -171.411 199.547 326.937 -71.4601 326.937 157.449 GPRESSURE: 49701500 -391.256 -33.6163 -101.469 -234.794 252.281 321.05 -90.1638 244.84 86.3251 PRESSAVG: 49701500 -84.549 38.6684 20.7493 38.6684 27.7754 93.4453 20.7493 93.4453 12.0673 GPRESSAVG: 49701500 -84.4672 39.5241 21.075 38.329 28.3609 92.0853 20.7739 94.5724 12.5639 TIMING: 49701500 CPU: 74020.4, 0.00838396/step Wall: 74020.4, 0.00838396/step, 0.69517 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49701500 1897.6686 10294.9668 6890.0253 75.3826 -67773.6754 -723.7357 0.0000 0.0000 21755.8725 -27583.4952 307.4432 -49339.3677 -27424.0620 308.5320 -33.2922 -17.5500 310544.6296 -14.9021 -14.5141 PRESSURE: 49702000 -12.1314 -10.4543 56.052 -10.4543 -564.462 140.607 56.052 140.607 337.703 GPRESSURE: 49702000 -14.3989 93.7796 186.266 173.632 -518.687 247.634 -102.599 64.2726 342.077 PRESSAVG: 49702000 45.8197 26.5053 75.2965 26.5053 -40.9811 43.0996 75.2965 43.0996 -22.9368 GPRESSAVG: 49702000 45.0586 25.6794 75.153 26.4929 -41.2221 44.5538 74.1714 43.4487 -24.2616 TIMING: 49702000 CPU: 74024.6, 0.00839348/step Wall: 74024.6, 0.00839349/step, 0.694794 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49702000 1859.6695 10254.9426 6824.7759 96.1366 -67852.2620 -491.4973 0.0000 0.0000 21729.6526 -27578.5821 307.0727 -49308.2348 -27409.9113 308.4670 -79.6301 -63.6697 311467.6719 -6.0327 -6.8084 PRESSURE: 49702500 -268.127 253.496 119.521 253.496 -174.819 23.1147 119.521 23.1147 -32.4151 GPRESSURE: 49702500 -307.067 265.066 64.3989 357.909 -72.4913 -170.687 -128.158 -71.5029 0.832515 PRESSAVG: 49702500 -11.1582 46.4015 47.9418 46.4015 89.5727 25.8546 47.9418 25.8546 22.8786 GPRESSAVG: 49702500 -12.4429 47.6333 49.1447 46.6773 89.583 26.1865 49.042 27.667 23.379 TIMING: 49702500 CPU: 74028.8, 0.00840562/step Wall: 74028.8, 0.00840562/step, 0.694631 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49702500 1874.3562 10312.6942 6932.3271 96.4653 -67808.8945 -719.7522 0.0000 0.0000 21984.2827 -27328.5212 310.6710 -49312.8039 -27157.3517 309.3055 -158.4537 -126.2420 308183.8924 33.7644 33.5064 LDB: ============= START OF LOAD BALANCING ============== 74032.7 LDB: ============== END OF LOAD BALANCING =============== 74032.7 LDB: =============== DONE WITH MIGRATION ================ 74032.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74033.1 LDB: Largest compute 754 load 0.040463 is 13.5% of average load 0.298928 LDB: Average compute 0.010309 is 3.4% of average load 0.298928 LDB: TIME 74033.1 LOAD: AVG 0.298928 MAX 0.322646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74033.1 LOAD: AVG 0.298928 MAX 0.322646 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74033.1 LOAD: AVG 0.298928 MAX 0.315135 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74033.1 LDB: =============== DONE WITH MIGRATION ================ 74033.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49703000 -6.80996 -235.58 -115.309 -235.58 129.852 293.508 -115.309 293.508 208.438 GPRESSURE: 49703000 -24.6292 -238.744 -124.937 -427.438 229.284 172.605 -177.192 155.58 175.439 PRESSAVG: 49703000 -48.7031 12.7927 4.31891 12.7927 -18.7552 -3.3145 4.31891 -3.3145 33.0268 GPRESSAVG: 49703000 -49.5636 14.1488 5.60864 8.04805 -20.2629 -2.29931 5.24587 -5.31134 32.4969 TIMING: 49703000 CPU: 74033, 0.00842561/step Wall: 74033, 0.00842561/step, 0.695113 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49703000 1891.8526 10350.8681 6891.0008 79.4528 -68124.8972 -412.4687 0.0000 0.0000 22115.3380 -27208.8536 312.5230 -49324.1916 -27041.5269 309.5780 110.4931 126.6979 309599.0525 -11.4772 -12.4432 PRESSURE: 49703500 192.685 -19.4306 -18.5804 -19.4306 -5.14055 -101.706 -18.5804 -101.706 -434.615 GPRESSURE: 49703500 276.556 -118.931 -50.1944 -20.2574 78.9252 -103.384 84.8396 -129.613 -425.822 PRESSAVG: 49703500 1.04839 4.14648 26.7199 4.14648 -8.35504 -3.65466 26.7199 -3.65466 17.5093 GPRESSAVG: 49703500 1.65011 2.34275 25.3692 6.04425 -9.91041 -4.3025 27.6739 -4.66154 17.8289 TIMING: 49703500 CPU: 74037.2, 0.00842786/step Wall: 74037.2, 0.00842786/step, 0.694128 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49703500 1861.8403 10281.0711 6822.2602 87.5212 -67720.5907 -752.7617 0.0000 0.0000 21859.2369 -27561.4227 308.9039 -49420.6596 -27387.3926 309.1190 -82.3569 -23.4469 308728.4794 3.4009 3.1895 PRESSURE: 49704000 15.6558 -393.693 205.926 -393.693 418.12 -544.545 205.926 -544.545 668.957 GPRESSURE: 49704000 -37.8942 -480.492 191.292 -355.033 562.622 -489.175 67.193 -496.429 657.332 PRESSAVG: 49704000 20.071 20.905 4.45272 20.905 69.0562 10.8295 4.45272 10.8295 -0.489455 GPRESSAVG: 49704000 19.0329 21.5415 4.9502 19.106 69.6958 8.34255 3.5196 13.0828 -2.24757 TIMING: 49704000 CPU: 74041.5, 0.00848557/step Wall: 74041.5, 0.00848557/step, 0.697703 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49704000 1767.8007 10291.5072 6816.8599 78.8254 -67981.5157 -631.5927 0.0000 0.0000 21924.3116 -27733.8036 309.8235 -49658.1152 -27571.8282 308.4638 367.5777 394.0200 308553.9079 29.5459 28.8270 LDB: ============= START OF LOAD BALANCING ============== 74046.3 LDB: ============== END OF LOAD BALANCING =============== 74046.3 LDB: =============== DONE WITH MIGRATION ================ 74046.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74046.6 LDB: Largest compute 754 load 0.041206 is 13.9% of average load 0.296879 LDB: Average compute 0.010231 is 3.4% of average load 0.296879 LDB: TIME 74046.6 LOAD: AVG 0.296879 MAX 0.31936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74046.6 LOAD: AVG 0.296879 MAX 0.31936 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74046.6 LOAD: AVG 0.296879 MAX 0.31291 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74046.6 LDB: =============== DONE WITH MIGRATION ================ 74046.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49704500 -15.2158 91.3764 -99.3193 91.3764 -455.032 314.305 -99.3193 314.305 -17.1628 GPRESSURE: 49704500 -110.606 -67.7763 -113.284 76.189 -372.458 209.779 -116.865 452.225 27.3536 PRESSAVG: 49704500 -23.482 -9.1486 -22.6236 -9.1486 22.3013 16.4463 -22.6236 16.4463 21.2549 GPRESSAVG: 49704500 -23.6517 -9.97437 -21.4459 -11.5902 22.5901 15.816 -20.5076 15.4902 23.1428 TIMING: 49704500 CPU: 74045.7, 0.00845437/step Wall: 74045.7, 0.00845437/step, 0.693963 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49704500 1871.6446 10364.6372 6860.6397 77.2296 -67871.3148 -725.9065 0.0000 0.0000 21970.1166 -27452.9537 310.4708 -49423.0703 -27284.0282 308.7428 -162.4703 -151.9037 309923.4139 6.6914 7.3604 WRITING COORDINATES TO DCD FILE AT STEP 49705000 WRITING COORDINATES TO RESTART FILE AT STEP 49705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49705000 215.788 160.658 -332.886 160.658 -145.848 52.3001 -332.886 52.3001 626.499 GPRESSURE: 49705000 224.425 411.065 -348.941 122.577 -12.3865 150.029 -83.4276 149.858 606.639 PRESSAVG: 49705000 -39.065 -24.7964 -18.4373 -24.7964 24.0809 -9.44905 -18.4373 -9.44905 -10.2024 GPRESSAVG: 49705000 -41.2359 -25.6464 -17.8111 -23.2361 25.6375 -9.34551 -17.2422 -6.76501 -10.7657 TIMING: 49705000 CPU: 74049.9, 0.00841418/step Wall: 74049.9, 0.00841418/step, 0.689495 hours remaining, 3852.597656 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: 49705000 1846.4385 10305.8927 6815.2898 67.6642 -67746.6167 -590.8674 0.0000 0.0000 21958.3806 -27343.8185 310.3050 -49302.1991 -27179.0757 310.2957 232.1466 272.8925 309730.1363 -8.3955 -8.7881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49705000 PRESSURE: 49705500 -54.8129 84.8692 -190.212 84.8692 -397.089 -517.082 -190.212 -517.082 -336.814 GPRESSURE: 49705500 -107.234 -78.4138 -247.851 18.0553 -329.711 -430.947 -68.349 -341.547 -409.461 PRESSAVG: 49705500 55.5984 28.4194 -34.6022 28.4194 -8.05051 -35.9503 -34.6022 -35.9503 26.1479 GPRESSAVG: 49705500 55.2137 28.6445 -35.085 31.0177 -8.84946 -36.7107 -34.7355 -36.1823 25.727 TIMING: 49705500 CPU: 74054.1, 0.00844886/step Wall: 74054.1, 0.00844886/step, 0.691164 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49705500 1918.6179 10445.9912 6884.7075 79.2079 -67733.3049 -636.7151 0.0000 0.0000 21970.9932 -27070.5023 310.4832 -49041.4955 -26910.6728 311.0207 -262.9053 -282.1355 309958.1110 24.5653 24.0304 LDB: ============= START OF LOAD BALANCING ============== 74059.7 LDB: ============== END OF LOAD BALANCING =============== 74059.7 LDB: =============== DONE WITH MIGRATION ================ 74059.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74060.1 LDB: Largest compute 138 load 0.040541 is 13.6% of average load 0.297359 LDB: Average compute 0.010234 is 3.4% of average load 0.297359 LDB: TIME 74060.1 LOAD: AVG 0.297359 MAX 0.320487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74060.1 LOAD: AVG 0.297359 MAX 0.320487 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74060.1 LOAD: AVG 0.297359 MAX 0.31331 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74060.1 LDB: =============== DONE WITH MIGRATION ================ 74060.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49706000 -178.314 108.812 72.3672 108.812 -294.216 521.272 72.3672 521.272 -400.233 GPRESSURE: 49706000 -305.202 -12.8057 164.881 44.8111 -160.845 365.765 -22.8631 426.357 -410.317 PRESSAVG: 49706000 52.063 24.1924 6.29388 24.1924 -41.0836 -48.0099 6.29388 -48.0099 23.4305 GPRESSAVG: 49706000 50.1029 23.5715 5.02189 23.05 -38.5404 -49.0391 7.34248 -49.5675 24.7679 TIMING: 49706000 CPU: 74058.4, 0.00843931/step Wall: 74058.4, 0.00843931/step, 0.68921 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49706000 1878.0710 10411.8525 6861.5779 82.1341 -67866.7336 -599.5255 0.0000 0.0000 22027.8509 -27204.7727 311.2867 -49232.6235 -27030.8353 310.4668 -290.9210 -292.1211 310638.1128 11.4700 12.1101 PRESSURE: 49706500 513.606 228.393 73.6483 228.393 6.10971 -81.3828 73.6483 -81.3828 -125.631 GPRESSURE: 49706500 361.05 271.179 120.984 333.513 -8.06159 -185.301 -148.776 -24.0349 20.2322 PRESSAVG: 49706500 94.6614 31.18 -3.13702 31.18 -10.3463 3.05553 -3.13702 3.05553 27.0537 GPRESSAVG: 49706500 94.6896 31.5529 -4.20112 31.9477 -9.6108 2.7969 -2.36248 1.23425 29.0445 TIMING: 49706500 CPU: 74062.5, 0.00835604/step Wall: 74062.5, 0.00835604/step, 0.68125 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49706500 1827.5814 10472.2920 6901.3507 74.0121 -67913.2500 -477.7374 0.0000 0.0000 21902.6169 -27213.1344 309.5169 -49115.7513 -27035.2975 309.5673 131.3616 124.4069 310029.2841 37.1229 38.0411 PRESSURE: 49707000 689.538 -23.7189 81.6228 -23.7189 75.2872 231.667 81.6228 231.667 169.993 GPRESSURE: 49707000 536.76 96.7239 123.321 122.655 204.744 252.744 277.115 357.732 232.722 PRESSAVG: 49707000 98.5645 -12.904 -4.58896 -12.904 -109.956 -63.9943 -4.58896 -63.9943 -4.08047 GPRESSAVG: 49707000 98.95 -12.1528 -0.738689 -12.8936 -110.592 -64.6682 -3.55976 -61.9385 -3.57026 TIMING: 49707000 CPU: 74066.7, 0.00832202/step Wall: 74066.7, 0.00832202/step, 0.67732 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49707000 1890.9291 10416.4199 6936.4998 86.3280 -67827.6394 -488.5490 0.0000 0.0000 21921.1259 -27064.8857 309.7785 -48986.0117 -26897.8133 311.1002 311.6061 324.7418 310162.2287 -5.1574 -5.0707 PRESSURE: 49707500 511.616 76.2567 -330.456 76.2567 -169.43 27.0936 -330.456 27.0936 273.252 GPRESSURE: 49707500 484.645 16.9466 -308.541 186.505 -1.07831 83.1904 -104.297 -109.073 195.625 PRESSAVG: 49707500 26.0109 20.5191 -7.62444 20.5191 -45.1307 -23.7999 -7.62444 -23.7999 -30.3674 GPRESSAVG: 49707500 27.6306 20.8607 -8.15163 17.4155 -44.7265 -23.0855 -6.70019 -22.5444 -29.7407 TIMING: 49707500 CPU: 74070.9, 0.00836219/step Wall: 74070.9, 0.00836219/step, 0.679428 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49707500 1889.1118 10431.9960 6854.6977 66.2358 -67643.0037 -570.6817 0.0000 0.0000 22152.0122 -26819.6319 313.0413 -48971.6441 -26647.7268 311.5065 205.1460 226.3973 311234.5665 -16.4958 -15.6122 LDB: ============= START OF LOAD BALANCING ============== 74073.1 LDB: ============== END OF LOAD BALANCING =============== 74073.1 LDB: =============== DONE WITH MIGRATION ================ 74073.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74073.4 LDB: Largest compute 754 load 0.042063 is 14.2% of average load 0.296679 LDB: Average compute 0.010209 is 3.4% of average load 0.296679 LDB: TIME 74073.4 LOAD: AVG 0.296679 MAX 0.318262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74073.5 LOAD: AVG 0.296679 MAX 0.318262 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74073.5 LOAD: AVG 0.296679 MAX 0.3127 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74073.5 LDB: =============== DONE WITH MIGRATION ================ 74073.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49708000 105.723 155.257 199.483 155.257 -174.625 199.615 199.483 199.615 215.287 GPRESSURE: 49708000 -43.7739 227.788 260.601 19.6055 -123.361 114.83 173.702 -13.0795 318.609 PRESSAVG: 49708000 -4.72341 22.6896 -40.1782 22.6896 -16.1895 1.16143 -40.1782 1.16143 -6.54508 GPRESSAVG: 49708000 -5.39259 23.8358 -40.786 23.9966 -17.3068 0.00811608 -40.0115 2.49092 -6.95387 TIMING: 49708000 CPU: 74075.1, 0.00834314/step Wall: 74075.1, 0.00834314/step, 0.676722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49708000 1835.4572 10483.5070 6879.4467 84.4386 -67726.8588 -694.5000 0.0000 0.0000 21963.6895 -27174.8198 310.3800 -49138.5093 -26997.2552 310.8210 48.7952 50.4913 311126.7433 -9.1527 -9.8844 PRESSURE: 49708500 108.322 238.827 -363.274 238.827 -197.685 62.7725 -363.274 62.7725 37.597 GPRESSURE: 49708500 -57.1941 307.91 -221.527 325.191 39.609 181.952 -372.741 -37.4888 41.8061 PRESSAVG: 49708500 24.9946 88.9831 51.2621 88.9831 -51.4226 -9.40733 51.2621 -9.40733 21.0339 GPRESSAVG: 49708500 23.1669 90.5309 52.8105 89.2619 -51.1387 -9.53779 51.2288 -8.73004 22.5398 TIMING: 49708500 CPU: 74079.2, 0.00834348/step Wall: 74079.2, 0.00834348/step, 0.67559 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49708500 1820.6670 10313.5322 6878.3502 91.0548 -67896.6293 -346.6147 0.0000 0.0000 22052.2618 -27087.3781 311.6316 -49139.6398 -26900.7395 311.1805 -17.2551 8.0737 312042.6350 -1.7981 -1.8107 PRESSURE: 49709000 -524.024 71.0256 -221.543 71.0256 -339.532 20.8152 -221.543 20.8152 -849.704 GPRESSURE: 49709000 -439.219 44.8275 -215.577 91.9594 -190.122 206.775 -176.006 94.752 -990.112 PRESSAVG: 49709000 67.2579 14.7071 0.782791 14.7071 29.4324 17.9947 0.782791 17.9947 -7.64742 GPRESSAVG: 49709000 66.4633 14.4648 0.443665 15.0903 31.3253 17.871 2.22002 16.8613 -6.3914 TIMING: 49709000 CPU: 74083.4, 0.00834531/step Wall: 74083.4, 0.00834531/step, 0.674579 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49709000 1916.7014 10274.8220 6919.4277 87.9817 -67571.2955 -767.9926 0.0000 0.0000 22072.7190 -27067.6362 311.9207 -49140.3552 -26890.5157 309.9264 -571.0864 -539.8178 313018.5481 29.6810 30.4657 LDB: ============= START OF LOAD BALANCING ============== 74086.5 LDB: ============== END OF LOAD BALANCING =============== 74086.5 LDB: =============== DONE WITH MIGRATION ================ 74086.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74086.8 LDB: Largest compute 754 load 0.042267 is 14.3% of average load 0.296122 LDB: Average compute 0.010164 is 3.4% of average load 0.296122 LDB: TIME 74086.8 LOAD: AVG 0.296122 MAX 0.322228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74086.8 LOAD: AVG 0.296122 MAX 0.322228 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74086.8 LOAD: AVG 0.296122 MAX 0.312309 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74086.8 LDB: =============== DONE WITH MIGRATION ================ 74086.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49709500 -309.369 9.2444 -702.245 9.2444 531.563 -301.784 -702.245 -301.784 -121.603 GPRESSURE: 49709500 -261.818 -39.3725 -498.992 -62.6191 505.114 -214.007 -581.032 -244.287 -65.3419 PRESSAVG: 49709500 -39.9345 23.583 -77.175 23.583 33.2272 -102.236 -77.175 -102.236 7.01148 GPRESSAVG: 49709500 -40.33 23.2325 -76.6754 21.7939 32.4009 -101.642 -77.9005 -102.701 5.73688 TIMING: 49709500 CPU: 74087.6, 0.00837157/step Wall: 74087.6, 0.00837157/step, 0.675539 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49709500 1930.9437 10414.2169 6944.4133 79.9964 -67625.1850 -592.6396 0.0000 0.0000 21909.6148 -26938.6396 309.6158 -48848.2543 -26771.7314 311.5359 33.5303 59.3182 312564.5392 0.1014 -0.7307 WRITING COORDINATES TO DCD FILE AT STEP 49710000 WRITING COORDINATES TO RESTART FILE AT STEP 49710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49710000 5.66485 164.296 -37.1455 164.296 315.172 264.956 -37.1455 264.956 -10.9184 GPRESSURE: 49710000 85.0571 374.23 106.434 10.1625 421.474 253.129 85.4041 26.4217 -192.026 PRESSAVG: 49710000 -51.437 54.8861 5.92765 54.8861 8.8438 -2.01043 5.92765 -2.01043 -17.3423 GPRESSAVG: 49710000 -50.8961 52.712 5.43281 54.1623 10.0975 -2.33725 5.19433 -1.01716 -19.3018 TIMING: 49710000 CPU: 74091.9, 0.00859063/step Wall: 74091.9, 0.00859063/step, 0.692023 hours remaining, 3852.597656 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: 49710000 1874.9433 10433.2230 6953.3446 91.3391 -67613.6530 -669.8327 0.0000 0.0000 21907.8871 -27022.7487 309.5914 -48930.6358 -26851.3037 311.6435 103.3060 104.8349 312152.5639 -19.9785 -20.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49710000 PRESSURE: 49710500 -283.687 -3.6914 -192.696 -3.6914 -737.313 272.452 -192.696 272.452 429.599 GPRESSURE: 49710500 -463.893 52.0399 -167.931 -103.517 -517.366 286.585 -221.29 359.846 494.731 PRESSAVG: 49710500 58.2251 16.7354 -50.8134 16.7354 -94.9172 71.8046 -50.8134 71.8046 30.5962 GPRESSAVG: 49710500 57.6565 17.0983 -49.3729 17.3964 -95.64 72.561 -49.0068 70.9917 31.914 TIMING: 49710500 CPU: 74096.1, 0.00834875/step Wall: 74096.1, 0.00834875/step, 0.671379 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49710500 1894.4819 10393.9788 6788.5749 82.4395 -67869.8243 -591.7374 0.0000 0.0000 22191.0716 -27111.0149 313.5932 -49302.0866 -26929.1693 311.1991 -197.1338 -162.1759 312660.9275 -2.0320 -2.0232 LDB: ============= START OF LOAD BALANCING ============== 74100 LDB: ============== END OF LOAD BALANCING =============== 74100 LDB: =============== DONE WITH MIGRATION ================ 74100 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74100.3 LDB: Largest compute 137 load 0.038301 is 12.9% of average load 0.296618 LDB: Average compute 0.010190 is 3.4% of average load 0.296618 LDB: TIME 74100.3 LOAD: AVG 0.296618 MAX 0.315343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74100.3 LOAD: AVG 0.296618 MAX 0.315343 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74100.3 LOAD: AVG 0.296618 MAX 0.312814 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74100.3 LDB: =============== DONE WITH MIGRATION ================ 74100.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49711000 297.315 186.638 -75.0938 186.638 -375.228 310.518 -75.0938 310.518 84.2091 GPRESSURE: 49711000 289.52 186.153 -124.304 154.806 -255.332 32.793 -93.0468 129.751 56.0976 PRESSAVG: 49711000 33.0961 20.2182 66.6131 20.2182 52.7622 5.69729 66.6131 5.69729 8.00054 GPRESSAVG: 49711000 33.7728 20.9524 66.0694 19.5654 53.5934 5.58398 64.4824 6.02341 8.04727 TIMING: 49711000 CPU: 74100.3, 0.00842101/step Wall: 74100.3, 0.00842101/step, 0.67602 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49711000 1880.3858 10403.5603 6801.7312 82.5475 -67549.5432 -747.9811 0.0000 0.0000 21680.0509 -27449.2486 306.3717 -49129.2995 -27278.4939 309.4866 2.0988 30.0954 310923.0549 31.2863 31.8045 PRESSURE: 49711500 125.842 98.3089 237.856 98.3089 -224.31 219.639 237.856 219.639 -100.797 GPRESSURE: 49711500 179.345 -212.256 134.964 11.5269 -356.868 26.9587 118.831 326.934 -29.1028 PRESSAVG: 49711500 -122.189 1.01087 29.1133 1.01087 75.8362 1.81265 29.1133 1.81265 34.4202 GPRESSAVG: 49711500 -121.325 -1.78706 29.8166 2.34388 73.8181 0.841823 28.3187 3.05866 35.2461 TIMING: 49711500 CPU: 74104.5, 0.0084687/step Wall: 74104.5, 0.0084687/step, 0.678672 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49711500 1796.8070 10333.8648 6844.0117 76.3937 -67781.0628 -703.3029 0.0000 0.0000 22011.3366 -27421.9520 311.0533 -49433.2886 -27244.7772 309.4500 -66.4216 -68.8751 310380.8695 -3.9774 -4.0871 PRESSURE: 49712000 86.4193 -33.3239 -216.261 -33.3239 334.746 464.964 -216.261 464.964 53.2056 GPRESSURE: 49712000 196.424 -149.053 -61.0897 -171.217 244.94 371.022 -133.024 534.052 116.807 PRESSAVG: 49712000 -23.7145 66.3605 -15.7698 66.3605 19.921 -0.926194 -15.7698 -0.926194 10.3666 GPRESSAVG: 49712000 -24.2441 67.6926 -17.7652 65.6297 20.4993 -0.367078 -16.3668 -3.59591 10.8771 TIMING: 49712000 CPU: 74108.7, 0.00838639/step Wall: 74108.7, 0.00838639/step, 0.670911 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49712000 1835.4296 10277.6668 6908.2744 79.5767 -67746.0789 -693.2082 0.0000 0.0000 21672.7230 -27665.6166 306.2682 -49338.3396 -27492.8309 308.2311 158.1238 186.0573 310299.9823 2.1910 2.3774 LDB: ============= START OF LOAD BALANCING ============== 74113.4 LDB: ============== END OF LOAD BALANCING =============== 74113.4 LDB: =============== DONE WITH MIGRATION ================ 74113.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74113.8 LDB: Largest compute 754 load 0.045450 is 15.3% of average load 0.296256 LDB: Average compute 0.010197 is 3.4% of average load 0.296256 LDB: TIME 74113.8 LOAD: AVG 0.296256 MAX 0.317936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74113.8 LOAD: AVG 0.296256 MAX 0.317936 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74113.8 LOAD: AVG 0.296256 MAX 0.312172 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74113.8 LDB: =============== DONE WITH MIGRATION ================ 74113.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49712500 562.59 -138.704 -11.0033 -138.704 223.327 -142.25 -11.0033 -142.25 25.4504 GPRESSURE: 49712500 481.432 -129.554 -11.0114 3.7831 281.151 -216.371 -56.1191 87.0417 70.5957 PRESSAVG: 49712500 -51.4462 -0.488267 -0.111468 -0.488267 56.0976 16.4164 -0.111468 16.4164 31.6414 GPRESSAVG: 49712500 -51.4457 -0.748825 0.470132 0.841685 55.2993 16.8798 -0.242826 18.1335 31.4152 TIMING: 49712500 CPU: 74112.9, 0.00840829/step Wall: 74112.9, 0.00840829/step, 0.671496 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49712500 1838.4644 10248.9242 6856.9992 82.8095 -68060.2787 -499.0312 0.0000 0.0000 21849.3130 -27682.7995 308.7637 -49532.1126 -27506.7699 308.0923 270.4560 277.7263 309750.9778 12.0976 11.7562 PRESSURE: 49713000 -73.3102 298.722 -64.8287 298.722 128.18 -274.023 -64.8287 -274.023 265.654 GPRESSURE: 49713000 32.3869 205.432 -149.431 357.491 71.9568 -343.583 -158.359 -200.541 244.073 PRESSAVG: 49713000 -1.46046 49.4333 -27.8982 49.4333 -14.4876 91.0799 -27.8982 91.0799 32.0363 GPRESSAVG: 49713000 -0.0623929 48.1887 -27.3085 48.3488 -14.0836 89.9421 -27.1481 92.6575 32.1163 TIMING: 49713000 CPU: 74117.1, 0.00838011/step Wall: 74117.1, 0.0083801/step, 0.66808 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49713000 1887.7803 10310.6024 6909.0824 75.5908 -67697.7211 -697.5411 0.0000 0.0000 22168.9944 -27043.2120 313.2813 -49212.2063 -26872.5798 309.5113 106.8414 116.1389 309911.8538 5.3628 5.9901 PRESSURE: 49713500 -103.945 -235.422 -176.981 -235.422 204.644 61.0247 -176.981 61.0247 622.037 GPRESSURE: 49713500 -123.655 -204.167 -315.609 -138.767 301.676 49.5949 -51.286 50.5945 606.661 PRESSAVG: 49713500 36.7007 13.5632 16.4752 13.5632 -63.4591 28.3049 16.4752 28.3049 7.93376 GPRESSAVG: 49713500 38.011 15.514 15.6441 14.344 -62.7485 27.7732 14.169 28.0486 7.98625 TIMING: 49713500 CPU: 74121.3, 0.00834628/step Wall: 74121.3, 0.00834628/step, 0.664225 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49713500 1860.9643 10298.7230 6858.6792 75.8368 -67951.7311 -433.9678 0.0000 0.0000 22085.9227 -27205.5730 312.1073 -49291.4957 -27036.3854 310.9625 240.9121 261.5607 309999.8837 -6.2749 -5.5838 LDB: ============= START OF LOAD BALANCING ============== 74126.8 LDB: ============== END OF LOAD BALANCING =============== 74126.8 LDB: =============== DONE WITH MIGRATION ================ 74126.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74127.2 LDB: Largest compute 754 load 0.045778 is 15.4% of average load 0.296455 LDB: Average compute 0.010190 is 3.4% of average load 0.296455 LDB: TIME 74127.2 LOAD: AVG 0.296455 MAX 0.322366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74127.2 LOAD: AVG 0.296455 MAX 0.322366 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74127.2 LOAD: AVG 0.296455 MAX 0.31244 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74127.2 LDB: =============== DONE WITH MIGRATION ================ 74127.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49714000 141.504 -450.524 266.231 -450.524 295.598 60.1493 266.231 60.1493 -13.3219 GPRESSURE: 49714000 -96.2535 -412.952 269.761 -301.272 386.756 146.154 334.807 269.736 151.657 PRESSAVG: 49714000 15.9074 27.8705 54.699 27.8705 33.9695 42.2711 54.699 42.2711 -9.83798 GPRESSAVG: 49714000 14.8414 26.804 54.5457 28.5368 34.0496 43.3527 56.6805 41.2928 -11.1293 TIMING: 49714000 CPU: 74125.4, 0.00837615/step Wall: 74125.4, 0.00837615/step, 0.665439 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49714000 1879.6682 10366.3003 6844.6518 82.3310 -67622.7448 -562.7287 0.0000 0.0000 21984.9366 -27027.5857 310.6802 -49012.5222 -26865.8479 311.2165 141.2600 147.3866 311468.4427 13.3463 12.5873 PRESSURE: 49714500 568.027 -166.006 110.355 -166.006 46.4418 -250.697 110.355 -250.697 352.334 GPRESSURE: 49714500 633.777 -344.508 28.672 -157.768 26.0567 -206.135 52.3129 -153.32 361.479 PRESSAVG: 49714500 -9.02699 -10.5221 31.7591 -10.5221 14.3335 -48.9873 31.7591 -48.9873 -14.7786 GPRESSAVG: 49714500 -9.09863 -10.2263 30.3493 -10.0881 14.0049 -49.5577 28.6943 -51.1108 -14.656 TIMING: 49714500 CPU: 74129.6, 0.00834514/step Wall: 74129.6, 0.00834514/step, 0.661816 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49714500 1885.8179 10388.5653 6854.8545 72.0301 -67616.3000 -629.7235 0.0000 0.0000 21808.2045 -27236.5513 308.1828 -49044.7558 -27067.9417 310.1460 322.2674 340.4372 310674.2394 -3.1573 -3.2499 WRITING COORDINATES TO DCD FILE AT STEP 49715000 WRITING COORDINATES TO RESTART FILE AT STEP 49715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49715000 124.635 217.773 -3.11447 217.773 -306.136 159.458 -3.11447 159.458 -419.009 GPRESSURE: 49715000 173.959 28.9739 200.482 129.527 -412.675 222.192 -168.707 205.666 -316.674 PRESSAVG: 49715000 -35.5808 4.02395 43.7978 4.02395 33.0274 -4.68795 43.7978 -4.68795 -0.0318824 GPRESSAVG: 49715000 -35.046 3.70199 45.1019 4.31458 34.0135 -4.57312 46.1983 -3.05762 1.01251 TIMING: 49715000 CPU: 74133.9, 0.00848781/step Wall: 74133.9, 0.00848781/step, 0.671951 hours remaining, 3852.597656 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: 49715000 1878.8846 10308.1226 6850.6888 77.0360 -67493.4447 -856.9700 0.0000 0.0000 21893.4355 -27342.2472 309.3872 -49235.6827 -27165.9280 310.3451 -200.1699 -185.1300 310709.8948 -0.8618 -0.0067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49715000 PRESSURE: 49715500 -205.934 -370.794 206.537 -370.794 -54.7059 171.562 206.537 171.562 392.529 GPRESSURE: 49715500 -167.45 -139.858 234.91 -472.095 40.1365 216.084 71.3955 301.158 315.228 PRESSAVG: 49715500 44.5855 12.1439 21.4031 12.1439 -44.9489 19.3093 21.4031 19.3093 -23.1937 GPRESSAVG: 49715500 46.3929 12.02 20.3683 13.1277 -44.6477 18.9847 22.0887 21.7794 -25.2525 TIMING: 49715500 CPU: 74138.1, 0.00838602/step Wall: 74138.1, 0.00838602/step, 0.662728 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49715500 1901.9242 10370.6103 6884.1938 90.0001 -67417.5801 -857.1427 0.0000 0.0000 21884.1058 -27143.8886 309.2553 -49027.9944 -26985.4059 309.7412 43.9632 62.6381 310990.5058 -7.8524 -7.8358 LDB: ============= START OF LOAD BALANCING ============== 74140.3 LDB: ============== END OF LOAD BALANCING =============== 74140.3 LDB: =============== DONE WITH MIGRATION ================ 74140.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74140.6 LDB: Largest compute 754 load 0.042669 is 14.3% of average load 0.297491 LDB: Average compute 0.010248 is 3.4% of average load 0.297491 LDB: TIME 74140.6 LOAD: AVG 0.297491 MAX 0.328177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74140.6 LOAD: AVG 0.297491 MAX 0.328177 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74140.6 LOAD: AVG 0.297491 MAX 0.31372 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74140.6 LDB: =============== DONE WITH MIGRATION ================ 74140.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49716000 331.295 -53.4986 136.166 -53.4986 -180.286 -253.066 136.166 -253.066 328.61 GPRESSURE: 49716000 334.113 -53.833 230.834 -194.922 6.79054 -174.604 262.09 -73.1336 284.545 PRESSAVG: 49716000 3.74172 50.2368 50.1249 50.2368 61.2309 38.8848 50.1249 38.8848 2.11683 GPRESSAVG: 49716000 4.31993 51.2638 48.1126 48.1783 63.1475 40.3328 52.361 38.4603 3.95577 TIMING: 49716000 CPU: 74142.3, 0.00841088/step Wall: 74142.3, 0.00841088/step, 0.663525 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49716000 1845.4522 10277.0226 6908.0089 81.6734 -67737.6723 -580.1026 0.0000 0.0000 21920.9989 -27284.6188 309.7767 -49205.6177 -27110.4787 310.8732 159.8729 208.4827 310188.0397 22.3631 23.8077 PRESSURE: 49716500 -154.143 237.427 65.6948 237.427 626.304 -308.683 65.6948 -308.683 -320.834 GPRESSURE: 49716500 -95.5311 266.563 38.038 113.994 556.381 -234.089 184.872 -404.665 -221.812 PRESSAVG: 49716500 -19.592 -2.51455 7.83486 -2.51455 18.465 9.50289 7.83486 9.50289 13.3644 GPRESSAVG: 49716500 -19.2666 -0.297489 9.85787 -2.8075 17.019 8.4323 8.04199 10.2062 12.1486 TIMING: 49716500 CPU: 74146.4, 0.00836998/step Wall: 74146.4, 0.00836998/step, 0.659136 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49716500 1859.6149 10385.3379 6905.8585 74.0401 -67941.2628 -530.4283 0.0000 0.0000 22139.9033 -27106.9365 312.8702 -49246.8397 -26933.8417 310.6388 50.4424 79.6792 311240.8348 4.0791 3.3003 PRESSURE: 49717000 -208.722 -9.93154 -232.355 -9.93154 8.40113 29.9899 -232.355 29.9899 598.803 GPRESSURE: 49717000 96.9234 -97.0789 -72.0511 -51.3433 -62.4808 16.3642 -339.943 50.5292 395.703 PRESSAVG: 49717000 -17.9392 -33.5739 -49.8205 -33.5739 39.0721 4.2512 -49.8205 4.2512 -15.3791 GPRESSAVG: 49717000 -20.2947 -35.4043 -48.9738 -34.6201 40.1232 1.81957 -48.8986 3.88848 -14.1233 TIMING: 49717000 CPU: 74150.6, 0.00836744/step Wall: 74150.6, 0.00836744/step, 0.657774 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49717000 1862.7154 10300.3916 6890.4694 91.1263 -67651.9448 -594.5775 0.0000 0.0000 21841.2742 -27260.5454 308.6501 -49101.8196 -27095.0298 311.4130 132.8271 143.3818 310155.3994 1.9179 1.9017 LDB: ============= START OF LOAD BALANCING ============== 74153.7 LDB: ============== END OF LOAD BALANCING =============== 74153.7 LDB: =============== DONE WITH MIGRATION ================ 74153.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74154 LDB: Largest compute 754 load 0.042418 is 14.2% of average load 0.297905 LDB: Average compute 0.010241 is 3.4% of average load 0.297905 LDB: TIME 74154 LOAD: AVG 0.297905 MAX 0.32068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74154 LOAD: AVG 0.297905 MAX 0.32068 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74154 LOAD: AVG 0.297905 MAX 0.313852 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74154 LDB: =============== DONE WITH MIGRATION ================ 74154 Info: useSync: 1 useProxySync: 0 PRESSURE: 49717500 -199.532 -23.4104 144.161 -23.4104 -277.728 306.543 144.161 306.543 207.993 GPRESSURE: 49717500 -245.89 43.6949 86.8915 -202.974 -228.673 192.662 -66.9058 569.163 280.852 PRESSAVG: 49717500 -36.442 -7.07749 53.1982 -7.07749 100.184 8.15384 53.1982 8.15384 -3.85661 GPRESSAVG: 49717500 -34.3007 -7.50438 54.0459 -7.15032 97.0303 7.18266 51.5951 7.59733 -4.1797 TIMING: 49717500 CPU: 74154.9, 0.00844732/step Wall: 74154.9, 0.00844732/step, 0.66288 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49717500 1881.5398 10403.9499 6903.8148 96.2518 -67553.3072 -865.2811 0.0000 0.0000 21943.6056 -27189.4265 310.0962 -49133.0320 -27018.2464 310.5914 -89.7553 -64.5703 310467.2469 19.9619 19.5166 PRESSURE: 49718000 -398.674 182.935 -277.813 182.935 -312.587 -20.9301 -277.813 -20.9301 203.586 GPRESSURE: 49718000 -480.847 34.6212 -302.879 45.8868 -265.108 -138.666 -56.5268 128.132 267.919 PRESSAVG: 49718000 -43.7808 -39.938 70.1948 -39.938 40.5274 -67.1464 70.1948 -67.1464 5.37156 GPRESSAVG: 49718000 -42.6334 -39.7131 68.1461 -37.9994 41.8881 -67.0013 69.7267 -68.167 4.48564 TIMING: 49718000 CPU: 74159, 0.00830443/step Wall: 74159, 0.00830443/step, 0.650513 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49718000 1820.9380 10368.1379 6863.7851 92.7631 -67568.7316 -627.2310 0.0000 0.0000 22089.9269 -26960.4117 312.1639 -49050.3386 -26786.7816 311.4930 -169.2247 -159.3456 312213.3736 0.7061 1.2468 PRESSURE: 49718500 -785.732 351.595 36.8056 351.595 -83.0051 585.757 36.8056 585.757 -581.639 GPRESSURE: 49718500 -849.175 86.0882 -82.9776 411.122 -135.772 376.112 -73.8615 503.391 -428.936 PRESSAVG: 49718500 -51.3018 -4.4062 -35.6755 -4.4062 31.7663 -73.921 -35.6755 -73.921 -18.1231 GPRESSAVG: 49718500 -51.0735 -2.64514 -36.4967 -4.45224 31.9928 -73.9352 -34.642 -72.7016 -17.1891 TIMING: 49718500 CPU: 74163.2, 0.0083471/step Wall: 74163.2, 0.0083471/step, 0.652697 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49718500 1870.6625 10561.8095 6933.2742 90.8738 -67289.9995 -1059.7150 0.0000 0.0000 22183.5879 -26709.5065 313.4875 -48893.0944 -26536.8615 312.1510 -483.4587 -471.2945 311764.7151 -12.5529 -12.0899 LDB: ============= START OF LOAD BALANCING ============== 74167.1 LDB: ============== END OF LOAD BALANCING =============== 74167.1 LDB: =============== DONE WITH MIGRATION ================ 74167.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74167.4 LDB: Largest compute 754 load 0.040159 is 13.5% of average load 0.297454 LDB: Average compute 0.010198 is 3.4% of average load 0.297454 LDB: TIME 74167.4 LOAD: AVG 0.297454 MAX 0.320417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74167.4 LOAD: AVG 0.297454 MAX 0.320417 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74167.4 LOAD: AVG 0.297454 MAX 0.312906 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74167.4 LDB: =============== DONE WITH MIGRATION ================ 74167.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49719000 -407.874 77.6788 161.275 77.6788 -171.308 446.305 161.275 446.305 -957.297 GPRESSURE: 49719000 -445.726 170.291 179.497 76.7246 -166.814 321.097 148.567 371.889 -882.287 PRESSAVG: 49719000 26.7883 34.3363 6.50913 34.3363 -29.5885 1.50903 6.50913 1.50903 -20.1147 GPRESSAVG: 49719000 25.1791 34.2584 6.53013 35.3619 -28.1392 0.6643 6.36873 -1.02485 -20.8063 TIMING: 49719000 CPU: 74167.4, 0.00836645/step Wall: 74167.4, 0.00836645/step, 0.653048 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49719000 1943.0472 10539.1964 6949.2730 94.2765 -67561.5264 -715.2126 0.0000 0.0000 21914.5340 -26836.4118 309.6853 -48750.9459 -26657.1787 311.9771 -512.1596 -498.2754 312464.9706 -7.6383 -7.9221 PRESSURE: 49719500 -337.206 -27.3605 -36.0434 -27.3605 -216.135 308.062 -36.0434 308.062 -817.71 GPRESSURE: 49719500 -270.171 -36.5069 -57.9209 -11.011 -297.237 246.213 59.1377 182.318 -716.054 PRESSAVG: 49719500 -31.5684 29.6429 -60.56 29.6429 33.1319 -62.0959 -60.56 -62.0959 1.62351 GPRESSAVG: 49719500 -29.6213 29.5738 -61.7863 28.4341 33.7701 -60.2594 -59.1249 -63.0756 2.30698 TIMING: 49719500 CPU: 74171.6, 0.00841589/step Wall: 74171.6, 0.0084159/step, 0.655739 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49719500 1847.4915 10352.1586 6889.1579 82.3489 -67554.0739 -741.8508 0.0000 0.0000 22016.5079 -27108.2599 311.1264 -49124.7678 -26929.1252 310.7794 -457.0169 -427.8205 312593.7694 1.0623 2.1519 WRITING COORDINATES TO DCD FILE AT STEP 49720000 WRITING COORDINATES TO RESTART FILE AT STEP 49720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49720000 78.2353 156.874 62.2017 156.874 0.346405 53.8732 62.2017 53.8732 -562.938 GPRESSURE: 49720000 154.359 166.398 61.5186 23.042 144.542 128.94 -30.457 51.2399 -643.533 PRESSAVG: 49720000 47.9944 -55.9887 -20.1503 -55.9887 -1.96625 3.6844 -20.1503 3.6844 19.8412 GPRESSAVG: 49720000 48.768 -57.0667 -20.3037 -54.2508 -3.44874 3.73846 -18.7626 5.12012 20.2942 TIMING: 49720000 CPU: 74175.8, 0.00844861/step Wall: 74175.8, 0.00844861/step, 0.657114 hours remaining, 3852.597656 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: 49720000 1857.2946 10405.1318 6860.2423 87.6114 -67634.5701 -687.8521 0.0000 0.0000 21994.4096 -27117.7325 310.8141 -49112.1421 -26955.4242 310.6742 -161.4522 -114.8774 310064.7184 21.9564 21.8712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49720000 LDB: ============= START OF LOAD BALANCING ============== 74180.6 LDB: ============== END OF LOAD BALANCING =============== 74180.6 LDB: =============== DONE WITH MIGRATION ================ 74180.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74180.9 LDB: Largest compute 754 load 0.043033 is 14.5% of average load 0.297480 LDB: Average compute 0.010216 is 3.4% of average load 0.297480 LDB: TIME 74180.9 LOAD: AVG 0.29748 MAX 0.325965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74180.9 LOAD: AVG 0.29748 MAX 0.325965 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74180.9 LOAD: AVG 0.29748 MAX 0.313764 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74180.9 LDB: =============== DONE WITH MIGRATION ================ 74180.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49720500 -227.327 171.879 385.547 171.879 -89.1919 81.7939 385.547 81.7939 245.092 GPRESSURE: 49720500 -115.111 161.679 303.287 158.736 11.2072 151.344 444.572 14.7577 98.0367 PRESSAVG: 49720500 -23.3062 -30.5064 40.4138 -30.5064 7.55979 -7.75387 40.4138 -7.75387 -6.34166 GPRESSAVG: 49720500 -23.2901 -28.2451 41.7394 -32.1966 7.70044 -8.07104 39.4212 -8.76568 -6.20974 TIMING: 49720500 CPU: 74180.1, 0.00852804/step Wall: 74180.1, 0.00852804/step, 0.662108 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49720500 1918.8935 10320.4812 6911.9210 85.3052 -67994.2195 -469.4473 0.0000 0.0000 21950.2885 -27276.7775 310.1906 -49227.0660 -27101.5103 310.6306 -23.8090 -1.9556 310718.9678 -7.3627 -7.2665 PRESSURE: 49721000 335.312 16.3063 31.545 16.3063 153.11 -79.0713 31.545 -79.0713 -452.11 GPRESSURE: 49721000 431.957 112.51 107.15 282.215 250.741 -227.781 -63.7749 78.342 -534.402 PRESSAVG: 49721000 -50.7159 -9.87373 11.364 -9.87373 41.1817 11.8715 11.364 11.8715 -7.40292 GPRESSAVG: 49721000 -53.1807 -9.46188 9.96785 -10.2643 41.3674 11.3946 9.12161 11.7626 -7.94923 TIMING: 49721000 CPU: 74184.3, 0.00840811/step Wall: 74184.3, 0.00840811/step, 0.651628 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49721000 1885.2533 10296.8761 6896.7277 77.8879 -68116.2132 -314.9250 0.0000 0.0000 21987.3606 -27287.0326 310.7145 -49274.3932 -27110.7842 310.6885 12.1041 49.4320 310427.6513 -5.6457 -6.5875 PRESSURE: 49721500 309.919 17.7092 110.789 17.7092 205.753 51.4004 110.789 51.4004 -60.4108 GPRESSURE: 49721500 322.294 -208.122 -81.7981 125.44 279.939 -1.01779 -106.067 -138.82 -88.3165 PRESSAVG: 49721500 -7.77445 -3.32831 27.0816 -3.32831 -27.2566 45.0544 27.0816 45.0544 -15.6063 GPRESSAVG: 49721500 -6.50348 -2.35831 27.1334 -4.31345 -29.7643 43.9617 28.1619 44.6154 -14.7114 TIMING: 49721500 CPU: 74188.5, 0.00840455/step Wall: 74188.5, 0.00840455/step, 0.650185 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49721500 1876.6660 10406.8366 6916.6917 87.3965 -67856.5192 -538.4814 0.0000 0.0000 22059.9467 -27047.4630 311.7402 -49107.4098 -26871.3579 310.5451 151.7537 171.3055 312043.1149 -16.8791 -16.9931 LDB: ============= START OF LOAD BALANCING ============== 74194.1 LDB: ============== END OF LOAD BALANCING =============== 74194.1 LDB: =============== DONE WITH MIGRATION ================ 74194.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74194.4 LDB: Largest compute 754 load 0.041197 is 13.9% of average load 0.296506 LDB: Average compute 0.010211 is 3.4% of average load 0.296506 LDB: TIME 74194.4 LOAD: AVG 0.296506 MAX 0.326832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74194.4 LOAD: AVG 0.296506 MAX 0.326832 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74194.4 LOAD: AVG 0.296506 MAX 0.312724 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74194.4 LDB: =============== DONE WITH MIGRATION ================ 74194.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49722000 4.49575 -94.3057 280.667 -94.3057 -517.529 317.497 280.667 317.497 -62.9112 GPRESSURE: 49722000 151.649 -66.4555 294.796 129.646 -462.569 173.747 248.735 350.614 -186.425 PRESSAVG: 49722000 -49.1509 2.41645 31.1034 2.41645 40.2737 -15.0864 31.1034 -15.0864 36.3723 GPRESSAVG: 49722000 -48.9308 3.05577 31.1828 1.67993 40.2464 -13.4319 31.5987 -14.4455 37.7746 TIMING: 49722000 CPU: 74192.7, 0.00844402/step Wall: 74192.7, 0.00844402/step, 0.652066 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49722000 1903.9337 10238.5114 6876.9379 71.4543 -67913.9439 -639.8489 0.0000 0.0000 22156.7470 -27306.2085 313.1082 -49462.9555 -27131.3906 310.3308 -191.9816 -165.7817 312003.9819 9.1650 9.6967 PRESSURE: 49722500 -71.8416 464.965 -187.564 464.965 -627.777 80.8832 -187.564 80.8832 372.138 GPRESSURE: 49722500 -5.53226 462.819 -52.058 463.326 -554.444 105.897 -286.635 278.025 330.087 PRESSAVG: 49722500 12.7326 -29.8281 18.8776 -29.8281 -40.5974 5.28514 18.8776 5.28514 -7.57564 GPRESSAVG: 49722500 13.3356 -29.7195 18.8578 -29.4257 -40.4698 4.8156 19.2956 6.8177 -6.62088 TIMING: 49722500 CPU: 74196.9, 0.00839872/step Wall: 74196.9, 0.00839871/step, 0.647401 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49722500 1835.3325 10448.5149 6873.6422 83.5615 -67877.7166 -614.2656 0.0000 0.0000 22012.0331 -27238.8979 311.0632 -49250.9310 -27068.2955 310.3482 -109.1603 -76.6298 312096.8619 -11.8135 -11.2517 PRESSURE: 49723000 84.7361 51.1861 95.0694 51.1861 -529.807 -85.3357 95.0694 -85.3357 444.012 GPRESSURE: 49723000 214.227 -13.7329 100.623 1.76199 -399.452 46.0306 -34.1562 115.757 287.219 PRESSAVG: 49723000 26.7781 -27.443 2.42962 -27.443 11.8616 14.037 2.42962 14.037 10.0606 GPRESSAVG: 49723000 28.2924 -27.2686 3.95182 -27.8665 13.1506 15.2174 2.54138 14.0371 8.58509 TIMING: 49723000 CPU: 74201.1, 0.00844903/step Wall: 74201.1, 0.00844903/step, 0.650106 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49723000 1837.6013 10419.9026 6856.5096 90.7559 -67926.6664 -495.5050 0.0000 0.0000 22061.9655 -27155.4365 311.7688 -49217.4020 -26984.7301 309.8424 -0.3531 33.9982 311370.9486 16.2334 16.6760 PRESSURE: 49723500 133.459 122.615 -313.304 122.615 -611.849 98.6045 -313.304 98.6045 28.7119 GPRESSURE: 49723500 60.1951 217.496 -286.217 10.6891 -467.022 127.268 -459.116 212.884 20.6732 PRESSAVG: 49723500 45.5107 28.2403 -14.1315 28.2403 -60.4062 -47.9098 -14.1315 -47.9098 -31.9125 GPRESSAVG: 49723500 47.1208 26.2834 -14.7693 27.9065 -61.1968 -46.4805 -14.5266 -46.8349 -31.4624 TIMING: 49723500 CPU: 74205.3, 0.00844313/step Wall: 74205.3, 0.00844313/step, 0.648479 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49723500 1928.3209 10344.9055 6811.6500 83.7038 -67773.7888 -619.5424 0.0000 0.0000 21661.1568 -27563.5942 306.1047 -49224.7510 -27392.7688 309.3358 -149.8927 -128.7179 312263.2337 -15.6027 -15.1795 LDB: ============= START OF LOAD BALANCING ============== 74207.6 LDB: ============== END OF LOAD BALANCING =============== 74207.6 LDB: =============== DONE WITH MIGRATION ================ 74207.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74207.9 LDB: Largest compute 131 load 0.040093 is 13.5% of average load 0.296002 LDB: Average compute 0.010191 is 3.4% of average load 0.296002 LDB: TIME 74207.9 LOAD: AVG 0.296002 MAX 0.320557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74207.9 LOAD: AVG 0.296002 MAX 0.320557 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74207.9 LOAD: AVG 0.296002 MAX 0.311998 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74207.9 LDB: =============== DONE WITH MIGRATION ================ 74207.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49724000 252.282 57.7969 -58.7245 57.7969 -140.94 191.908 -58.7245 191.908 417.72 GPRESSURE: 49724000 295.47 -66.8879 -265.555 -62.4488 -104.116 256.057 17.8401 258.318 394.101 PRESSAVG: 49724000 58.0875 -42.3955 -24.6943 -42.3955 -31.0347 -3.8692 -24.6943 -3.8692 -10.6387 GPRESSAVG: 49724000 58.5482 -41.1117 -25.0953 -43.8405 -31.3747 -4.95814 -24.867 -4.96146 -10.6083 TIMING: 49724000 CPU: 74209.5, 0.0083954/step Wall: 74209.5, 0.0083954/step, 0.643647 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49724000 1897.1864 10304.6565 6830.2202 87.6006 -67875.7641 -612.9399 0.0000 0.0000 22008.1288 -27360.9116 311.0080 -49369.0404 -27190.1518 309.8835 176.3541 195.1520 311537.6693 5.4714 5.5217 PRESSURE: 49724500 -446.181 -13.9769 -74.8971 -13.9769 270.913 79.1769 -74.8971 79.1769 206.75 GPRESSURE: 49724500 -323.592 -82.5144 -99.2213 -97.1081 245.71 136.098 10.3652 62.0122 135.399 PRESSAVG: 49724500 -47.8151 -2.16082 36.1815 -2.16082 27.3017 27.392 36.1815 27.392 -15.0564 GPRESSAVG: 49724500 -46.9792 -4.00843 34.3459 -1.30941 29.7606 25.3475 36.022 26.5379 -15.5503 TIMING: 49724500 CPU: 74213.7, 0.00841109/step Wall: 74213.7, 0.00841109/step, 0.643682 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49724500 1890.9317 10414.5851 6889.0533 71.2935 -67629.6601 -725.1291 0.0000 0.0000 21855.4536 -27233.4719 308.8505 -49088.9255 -27060.7162 309.7141 10.4943 19.1721 310742.6261 -11.8566 -10.9229 WRITING COORDINATES TO DCD FILE AT STEP 49725000 WRITING COORDINATES TO RESTART FILE AT STEP 49725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49725000 -61.1859 360.789 -374.605 360.789 -127.814 111.181 -374.605 111.181 379.144 GPRESSURE: 49725000 -38.0709 212.59 -498.526 228.013 -47.8427 81.546 -183.894 -4.46896 389.399 PRESSAVG: 49725000 6.52383 -3.44224 -36.4449 -3.44224 -40.216 32.444 -36.4449 32.444 36.5464 GPRESSAVG: 49725000 6.24024 -3.95406 -37.1007 -2.70556 -40.1907 33.1782 -34.0502 32.5445 36.7911 TIMING: 49725000 CPU: 74218, 0.00846234/step Wall: 74218, 0.00846234/step, 0.646428 hours remaining, 3852.597656 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: 49725000 1913.3852 10361.4874 6862.6369 71.6193 -67881.6787 -583.1030 0.0000 0.0000 22135.0372 -27120.6158 312.8014 -49255.6530 -26951.5069 310.1423 63.3813 101.1619 310831.4916 0.9514 0.9469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49725000 LDB: ============= START OF LOAD BALANCING ============== 74221.1 LDB: ============== END OF LOAD BALANCING =============== 74221.1 LDB: =============== DONE WITH MIGRATION ================ 74221.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74221.4 LDB: Largest compute 2941 load 0.038631 is 13.0% of average load 0.297984 LDB: Average compute 0.010211 is 3.4% of average load 0.297984 LDB: TIME 74221.4 LOAD: AVG 0.297984 MAX 0.321884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74221.4 LOAD: AVG 0.297984 MAX 0.321884 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74221.4 LOAD: AVG 0.297984 MAX 0.314297 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74221.4 LDB: =============== DONE WITH MIGRATION ================ 74221.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49725500 86.835 -53.8049 32.0414 -53.8049 386.516 287.937 32.0414 287.937 384.374 GPRESSURE: 49725500 199.888 -91.5324 2.08116 -60.9423 579.994 376.631 -22.4525 154.645 108.998 PRESSAVG: 49725500 -43.3602 -34.0279 -4.34463 -34.0279 25.5963 45.5034 -4.34463 45.5034 18.2157 GPRESSAVG: 49725500 -42.0352 -34.2541 -5.09864 -34.2652 26.6733 44.6144 -4.10612 44.0266 16.8115 TIMING: 49725500 CPU: 74222.2, 0.00846367/step Wall: 74222.2, 0.00846367/step, 0.645355 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49725500 1842.5496 10311.8603 6864.4107 79.6429 -68001.1269 -421.8369 0.0000 0.0000 21866.7214 -27457.7788 309.0097 -49324.5003 -27279.2220 310.2459 285.9083 296.2935 311014.6106 0.1506 0.4832 PRESSURE: 49726000 487.046 51.9089 -6.4826 51.9089 238.648 211.428 -6.4826 211.428 563.807 GPRESSURE: 49726000 313.866 32.1369 -110.675 209.907 281.807 91.3152 -93.3069 127.637 716.704 PRESSAVG: 49726000 -24.0386 -13.8152 -49.5273 -13.8152 -44.3565 57.6094 -49.5273 57.6094 34.0856 GPRESSAVG: 49726000 -24.4317 -13.2136 -48.7118 -10.8049 -46.0343 56.7699 -51.5582 57.0215 35.6911 TIMING: 49726000 CPU: 74226.4, 0.00841912/step Wall: 74226.4, 0.00841912/step, 0.640788 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49726000 1884.4512 10367.1393 6891.5973 79.8111 -67920.8679 -541.6655 0.0000 0.0000 21923.7035 -27315.8310 309.8149 -49239.5344 -27144.4161 310.2275 429.8337 437.4591 309803.4459 -11.4365 -11.5916 PRESSURE: 49726500 -151.23 -104.15 -354.328 -104.15 43.2772 125.994 -354.328 125.994 96.4738 GPRESSURE: 49726500 -220.8 -161.472 -371.892 -133.135 98.1284 -94.5487 -380.755 261.381 51.4544 PRESSAVG: 49726500 -53.2497 38.9921 14.7716 38.9921 3.58713 -26.3116 14.7716 -26.3116 13.3485 GPRESSAVG: 49726500 -52.8249 38.0468 14.6294 40.279 3.41469 -27.5417 14.2765 -26.6945 12.6612 TIMING: 49726500 CPU: 74230.6, 0.00841231/step Wall: 74230.6, 0.00841231/step, 0.639102 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49726500 1885.0157 10349.4032 6825.7816 64.6765 -67564.4827 -754.8051 0.0000 0.0000 21813.3072 -27381.1037 308.2549 -49194.4109 -27202.9704 310.3636 -3.8264 -23.7391 310749.5072 -12.1047 -12.2497 LDB: ============= START OF LOAD BALANCING ============== 74234.5 LDB: ============== END OF LOAD BALANCING =============== 74234.5 LDB: =============== DONE WITH MIGRATION ================ 74234.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74234.9 LDB: Largest compute 754 load 0.038939 is 13.1% of average load 0.297359 LDB: Average compute 0.010192 is 3.4% of average load 0.297359 LDB: TIME 74234.9 LOAD: AVG 0.297359 MAX 0.326534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74234.9 LOAD: AVG 0.297359 MAX 0.326534 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74234.9 LOAD: AVG 0.297359 MAX 0.313513 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74234.9 LDB: =============== DONE WITH MIGRATION ================ 74234.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49727000 296.267 -148.415 -117.904 -148.415 382.982 -92.0455 -117.904 -92.0455 -224.179 GPRESSURE: 49727000 218.499 -322.147 2.98859 -125.496 158.613 -19.7165 -471.082 -108.174 128.875 PRESSAVG: 49727000 -90.1076 -46.8149 -2.04388 -46.8149 58.4338 24.5619 -2.04388 24.5619 41.5511 GPRESSAVG: 49727000 -89.225 -46.9853 -3.63328 -47.0533 58.5013 24.6798 -0.714464 23.6831 42.6229 TIMING: 49727000 CPU: 74234.8, 0.00839502/step Wall: 74234.8, 0.00839502/step, 0.636623 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49727000 1775.2759 10367.6750 6905.8655 87.3187 -67678.5468 -777.3099 0.0000 0.0000 21791.2173 -27528.5043 307.9427 -49319.7216 -27364.1919 309.1352 151.6899 168.6624 309922.1577 3.2924 3.9664 PRESSURE: 49727500 48.2449 23.4408 74.6686 23.4408 923.986 -513.753 74.6686 -513.753 -35.7558 GPRESSURE: 49727500 -66.9526 152.02 -103.572 135.922 999.645 -400.339 289.72 -450.504 31.4199 PRESSAVG: 49727500 -52.1612 3.99573 26.2596 3.99573 80.9778 -19.3658 26.2596 -19.3658 7.68137 GPRESSAVG: 49727500 -53.4342 6.57034 23.4454 5.16183 81.8044 -20.4019 24.988 -17.9326 7.04558 TIMING: 49727500 CPU: 74239, 0.00836391/step Wall: 74239, 0.00836391/step, 0.633101 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49727500 1888.5429 10431.4949 6876.6216 80.5006 -68007.5149 -319.0636 0.0000 0.0000 21707.2701 -27342.1484 306.7564 -49049.4185 -27165.3900 309.4037 312.1585 321.3707 311995.2097 12.1660 11.8053 PRESSURE: 49728000 -415.793 345.386 159.846 345.386 -94.5424 -340.923 159.846 -340.923 229.236 GPRESSURE: 49728000 -335.745 432.957 165.572 419.55 -56.0769 -328.24 76.0366 -147.566 164.649 PRESSAVG: 49728000 -58.987 -38.563 -13.025 -38.563 44.23 -5.24884 -13.025 -5.24884 0.573475 GPRESSAVG: 49728000 -59.9137 -38.6793 -13.5718 -35.8863 45.9914 -4.47215 -12.5507 -7.85396 0.541746 TIMING: 49728000 CPU: 74243.2, 0.00836699/step Wall: 74243.2, 0.00836699/step, 0.632172 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49728000 1829.8512 10436.4670 6888.2350 84.7267 -68236.9386 -425.5194 0.0000 0.0000 22053.4563 -27369.7218 311.6485 -49423.1781 -27200.1455 310.2532 -93.6999 -75.7241 310957.6071 -4.7279 -4.4602 LDB: ============= START OF LOAD BALANCING ============== 74247.9 LDB: ============== END OF LOAD BALANCING =============== 74247.9 LDB: =============== DONE WITH MIGRATION ================ 74247.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74248.3 LDB: Largest compute 754 load 0.040408 is 13.6% of average load 0.297704 LDB: Average compute 0.010244 is 3.4% of average load 0.297704 LDB: TIME 74248.3 LOAD: AVG 0.297704 MAX 0.324398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74248.3 LOAD: AVG 0.297704 MAX 0.324398 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74248.3 LOAD: AVG 0.297704 MAX 0.313794 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74248.3 LDB: =============== DONE WITH MIGRATION ================ 74248.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49728500 -80.1307 -242.443 -180.845 -242.443 -311.419 258.208 -180.845 258.208 -634.522 GPRESSURE: 49728500 -121.917 -259.795 -135.784 -462.403 -284.358 308.265 -93.2752 298.952 -609.461 PRESSAVG: 49728500 -0.319996 26.3204 8.71638 26.3204 -21.2579 -0.318855 8.71638 -0.318855 -7.50554 GPRESSAVG: 49728500 -1.48162 25.9446 9.19617 24.8316 -21.8057 1.81457 8.13206 2.16144 -8.88148 TIMING: 49728500 CPU: 74247.4, 0.00847921/step Wall: 74247.4, 0.00847921/step, 0.639473 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49728500 1915.4226 10416.4379 6876.8698 79.2889 -67886.3745 -605.6942 0.0000 0.0000 22047.5393 -27156.5101 311.5649 -49204.0495 -26976.7439 310.0350 -342.0242 -338.5787 311823.5137 -9.6945 -10.7229 PRESSURE: 49729000 -683.67 -105.116 201.08 -105.116 305.885 94.778 201.08 94.778 511.343 GPRESSURE: 49729000 -681.591 -74.4278 35.9562 -30.5612 288.63 114.357 58.984 121.47 493.963 PRESSAVG: 49729000 -35.0004 51.8821 17.1401 51.8821 18.5704 39.3624 17.1401 39.3624 0.018997 GPRESSAVG: 49729000 -35.8176 50.2242 15.9037 52.2513 19.4148 38.0132 18.3428 40.7974 1.91984 TIMING: 49729000 CPU: 74251.6, 0.00842506/step Wall: 74251.6, 0.00842506/step, 0.63422 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49729000 1811.5869 10390.6795 6827.6996 86.8026 -67992.4932 -481.7844 0.0000 0.0000 22040.5672 -27316.9418 311.4664 -49357.5090 -27138.9688 310.5024 44.5196 33.6670 311432.5659 -5.4703 -4.8276 PRESSURE: 49729500 -493.142 150.344 -21.1167 150.344 -266.724 190.942 -21.1167 190.942 -858.041 GPRESSURE: 49729500 -632.876 55.9025 -66.467 -53.0673 -240.382 152.376 109.434 120.573 -741.992 PRESSAVG: 49729500 -50.3281 42.0436 48.0594 42.0436 35.8476 -61.5031 48.0594 -61.5031 -15.4164 GPRESSAVG: 49729500 -50.7533 40.6725 48.56 40.8345 35.6154 -62.7833 47.6951 -61.3867 -16.6507 TIMING: 49729500 CPU: 74255.8, 0.00841693/step Wall: 74255.8, 0.00841693/step, 0.632438 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49729500 1854.5906 10369.8100 6902.8202 89.2342 -67920.3001 -623.2432 0.0000 0.0000 21884.0552 -27443.0331 309.2546 -49327.0883 -27270.9718 309.3174 -539.3023 -538.4170 311114.0490 -9.9656 -10.5962 LDB: ============= START OF LOAD BALANCING ============== 74261.4 LDB: ============== END OF LOAD BALANCING =============== 74261.4 LDB: =============== DONE WITH MIGRATION ================ 74261.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74261.8 LDB: Largest compute 754 load 0.043641 is 14.7% of average load 0.297700 LDB: Average compute 0.010207 is 3.4% of average load 0.297700 LDB: TIME 74261.8 LOAD: AVG 0.2977 MAX 0.321511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74261.8 LOAD: AVG 0.2977 MAX 0.321511 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74261.8 LOAD: AVG 0.2977 MAX 0.31316 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74261.8 LDB: =============== DONE WITH MIGRATION ================ 74261.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49730000 WRITING COORDINATES TO RESTART FILE AT STEP 49730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49730000 -389.048 -91.7586 -24.3984 -91.7586 -300.699 -102.487 -24.3984 -102.487 77.5646 GPRESSURE: 49730000 -200.976 -69.4023 -144.224 -64.295 -357.516 -80.4013 -52.4436 -204.61 -36.6957 PRESSAVG: 49730000 5.10067 36.5143 -21.8235 36.5143 21.3851 -50.9173 -21.8235 -50.9173 11.2698 GPRESSAVG: 49730000 6.33688 38.124 -20.9211 34.4308 21.1281 -50.2351 -24.1358 -54.7273 8.67433 TIMING: 49730000 CPU: 74260.1, 0.00850764/step Wall: 74260.1, 0.00850764/step, 0.638073 hours remaining, 3852.597656 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: 49730000 1821.3415 10251.1585 6881.6539 72.3332 -67675.5243 -532.2756 0.0000 0.0000 21989.9918 -27191.3210 310.7517 -49181.3128 -27014.0953 310.2644 -204.0609 -198.3961 311444.6633 12.5852 12.0464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49730000 PRESSURE: 49730500 100.2 -278.894 -18.7251 -278.894 607.307 584.924 -18.7251 584.924 306.023 GPRESSURE: 49730500 137.943 -288.204 11.4185 -325.775 670.387 512.288 -231.078 296.908 229.297 PRESSAVG: 49730500 5.81616 90.7276 -29.4901 90.7276 -21.0658 -80.8226 -29.4901 -80.8226 4.50579 GPRESSAVG: 49730500 4.97294 90.8842 -30.4051 92.4577 -20.314 -82.0156 -27.1416 -79.8164 5.70386 TIMING: 49730500 CPU: 74264.3, 0.00835566/step Wall: 74264.3, 0.00835566/step, 0.625514 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49730500 1833.1319 10346.3025 6793.0210 88.9642 -67822.4744 -611.9390 0.0000 0.0000 21928.9481 -27444.0457 309.8890 -49372.9938 -27263.8973 308.7315 337.8435 345.8759 310602.4554 -3.5813 -3.2124 PRESSURE: 49731000 542.89 88.7385 134.091 88.7385 292.128 -401.422 134.091 -401.422 17.915 GPRESSURE: 49731000 582.598 105.029 136.404 -3.6038 285.309 -464.622 42.3589 -399.942 67.0439 PRESSAVG: 49731000 -48.7452 83.8712 39.6834 83.8712 74.7068 -18.3494 39.6834 -18.3494 -7.88413 GPRESSAVG: 49731000 -49.6781 83.2206 38.8101 84.1182 74.5908 -19.7902 39.3425 -18.5984 -8.74031 TIMING: 49731000 CPU: 74268.5, 0.00838677/step Wall: 74268.5, 0.00838677/step, 0.626678 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49731000 1865.1674 10293.6109 6830.3736 83.4914 -67597.3421 -664.7724 0.0000 0.0000 21822.8637 -27366.6075 308.3899 -49189.4711 -27195.9790 309.8468 284.3108 311.6502 311624.2042 6.0258 5.3908 PRESSURE: 49731500 340.939 25.5407 -309.639 25.5407 -119.276 -274.939 -309.639 -274.939 -317.742 GPRESSURE: 49731500 260.044 155.433 -383.535 132.873 -145.129 -376.096 -170.63 -300.466 -225.215 PRESSAVG: 49731500 -16.0261 57.21 57.5061 57.21 45.5064 -10.1035 57.5061 -10.1035 -2.04256 GPRESSAVG: 49731500 -15.449 56.2267 56.3717 56.3357 46.3296 -9.55613 57.988 -10.0205 -2.06623 TIMING: 49731500 CPU: 74272.7, 0.00839735/step Wall: 74272.7, 0.00839735/step, 0.626302 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49731500 1865.1874 10199.5136 6840.7985 78.1090 -67740.0144 -740.8403 0.0000 0.0000 21891.8534 -27605.3928 309.3648 -49497.2462 -27420.0566 309.0095 -32.0264 -36.7666 311671.5576 9.1459 9.6048 LDB: ============= START OF LOAD BALANCING ============== 74274.9 LDB: ============== END OF LOAD BALANCING =============== 74274.9 LDB: =============== DONE WITH MIGRATION ================ 74274.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74275.2 LDB: Largest compute 754 load 0.040375 is 13.6% of average load 0.296918 LDB: Average compute 0.010174 is 3.4% of average load 0.296918 LDB: TIME 74275.2 LOAD: AVG 0.296918 MAX 0.321585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74275.2 LOAD: AVG 0.296918 MAX 0.321585 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74275.2 LOAD: AVG 0.296918 MAX 0.313058 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74275.2 LDB: =============== DONE WITH MIGRATION ================ 74275.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49732000 10.2079 -24.5775 289.31 -24.5775 443.388 221.326 289.31 221.326 741.475 GPRESSURE: 49732000 -43.0373 135.59 262.508 150.214 529.505 114.142 237.951 284.133 751.117 PRESSAVG: 49732000 15.1532 67.1604 -48.2257 67.1604 -34.4754 -24.9005 -48.2257 -24.9005 16.3756 GPRESSAVG: 49732000 12.6531 66.2468 -47.6903 68.496 -34.2894 -24.0803 -47.1722 -24.522 16.6513 TIMING: 49732000 CPU: 74276.9, 0.00838553/step Wall: 74276.9, 0.00838553/step, 0.624256 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49732000 1916.2761 10351.0441 6849.9967 88.7725 -68204.0851 -375.2087 0.0000 0.0000 21694.1805 -27679.0238 306.5714 -49373.2044 -27508.5418 308.1967 398.3571 412.5281 311345.2236 -0.9822 -1.6617 PRESSURE: 49732500 -733.707 38.5883 244.956 38.5883 -179.139 -4.79446 244.956 -4.79446 226.065 GPRESSURE: 49732500 -658.973 -126.756 202.126 -47.5897 -191.271 102.663 169.973 41.3437 194.636 PRESSAVG: 49732500 -24.4113 90.7706 4.85896 90.7706 -10.9154 18.3795 4.85896 18.3795 -40.1575 GPRESSAVG: 49732500 -23.4932 91.5808 3.79334 90.6735 -11.4457 20.8201 4.05889 18.4344 -40.6883 TIMING: 49732500 CPU: 74281, 0.00837176/step Wall: 74281, 0.00837176/step, 0.622068 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49732500 1946.6030 10312.1791 6890.6870 70.0483 -67855.4904 -515.1632 0.0000 0.0000 21728.4406 -27422.6956 307.0556 -49151.1361 -27261.8765 308.1877 -228.9275 -218.5359 310955.9333 -25.1614 -25.2091 PRESSURE: 49733000 -200.927 -175.517 170.91 -175.517 -278.064 -266.335 170.91 -266.335 -177.894 GPRESSURE: 49733000 -268.628 -220.025 -13.7608 161.259 -107.489 -278.936 -17.504 -176.857 -132.927 PRESSAVG: 49733000 39.3697 11.8779 -20.3969 11.8779 25.2851 -56.5511 -20.3969 -56.5511 12.4057 GPRESSAVG: 49733000 39.4352 12.5516 -19.2855 13.0485 24.2252 -56.744 -20.2678 -58.0761 10.7597 TIMING: 49733000 CPU: 74285.2, 0.00832796/step Wall: 74285.2, 0.00832796/step, 0.617657 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49733000 1842.3575 10296.0290 6891.5199 78.3721 -67638.4334 -531.6177 0.0000 0.0000 21891.4001 -27170.3727 309.3584 -49061.7727 -27000.9442 309.7493 -218.9617 -169.6812 311808.2197 25.6868 24.8067 LDB: ============= START OF LOAD BALANCING ============== 74288.3 LDB: ============== END OF LOAD BALANCING =============== 74288.3 LDB: =============== DONE WITH MIGRATION ================ 74288.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74288.6 LDB: Largest compute 754 load 0.041776 is 14.1% of average load 0.296854 LDB: Average compute 0.010192 is 3.4% of average load 0.296854 LDB: TIME 74288.6 LOAD: AVG 0.296854 MAX 0.319766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74288.6 LOAD: AVG 0.296854 MAX 0.319766 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74288.6 LOAD: AVG 0.296854 MAX 0.3129 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74288.6 LDB: =============== DONE WITH MIGRATION ================ 74288.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49733500 -254.423 180.295 -39.8803 180.295 -26.047 -412.132 -39.8803 -412.132 -267.377 GPRESSURE: 49733500 -282.694 64.2356 -70.4794 -28.6625 -144.117 -328.564 68.6335 -624.617 -68.9431 PRESSAVG: 49733500 95.4779 6.84817 -15.0451 6.84817 -21.1561 -8.52165 -15.0451 -8.52165 1.16449 GPRESSAVG: 49733500 99.2387 7.64629 -16.164 6.53878 -23.2991 -7.95747 -13.2594 -9.88599 1.59458 TIMING: 49733500 CPU: 74289.4, 0.00834931/step Wall: 74289.4, 0.00834931/step, 0.618081 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49733500 1920.4825 10352.0763 6843.0573 92.3404 -67863.7875 -542.6244 0.0000 0.0000 22079.8225 -27118.6328 312.0211 -49198.4552 -26945.5275 310.1536 -182.6157 -165.2513 310482.9741 25.1621 25.8447 PRESSURE: 49734000 185.613 -59.5611 199.8 -59.5611 -98.9276 -229.867 199.8 -229.867 50.6023 GPRESSURE: 49734000 267.556 34.3683 258.971 75.2061 -182.349 -403.571 53.8033 -265.498 51.6033 PRESSAVG: 49734000 41.7488 63.2278 16.5728 63.2278 -52.9584 18.8419 16.5728 18.8419 -5.21575 GPRESSAVG: 49734000 41.3082 61.3666 17.3677 65.1549 -52.9008 18.2271 15.2083 21.4786 -6.14659 TIMING: 49734000 CPU: 74293.6, 0.00838422/step Wall: 74293.6, 0.00838422/step, 0.619501 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49734000 1855.4523 10354.9501 6787.6141 81.6742 -67615.5621 -764.1453 0.0000 0.0000 21920.6554 -27379.3615 309.7719 -49300.0169 -27211.9289 309.8742 45.7626 45.6034 311907.2403 -5.4751 -5.9131 PRESSURE: 49734500 319.004 -27.983 195.686 -27.983 -481.977 -72.9099 195.686 -72.9099 -249.768 GPRESSURE: 49734500 359.927 -23.9582 69.0006 36.8796 -375.644 43.1264 226.556 15.5137 -340.313 PRESSAVG: 49734500 -0.444195 -12.5794 15.8806 -12.5794 -3.46763 -41.9949 15.8806 -41.9949 0.576547 GPRESSAVG: 49734500 -0.260717 -11.977 14.1412 -11.4169 -2.084 -41.6624 15.1458 -40.9294 0.976563 TIMING: 49734500 CPU: 74297.8, 0.0084224/step Wall: 74297.8, 0.0084224/step, 0.621152 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49734500 1895.4903 10342.7488 6912.1867 87.4845 -67965.3251 -500.1085 0.0000 0.0000 21852.3363 -27375.1871 308.8064 -49227.5234 -27201.1320 309.7965 -137.5806 -118.6769 311623.2553 -1.1118 -0.4561 LDB: ============= START OF LOAD BALANCING ============== 74301.7 LDB: ============== END OF LOAD BALANCING =============== 74301.7 LDB: =============== DONE WITH MIGRATION ================ 74301.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74302 LDB: Largest compute 754 load 0.040465 is 13.6% of average load 0.297689 LDB: Average compute 0.010216 is 3.4% of average load 0.297689 LDB: TIME 74302 LOAD: AVG 0.297689 MAX 0.321133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74302 LOAD: AVG 0.297689 MAX 0.321133 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74302 LOAD: AVG 0.297689 MAX 0.312747 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74302 LDB: =============== DONE WITH MIGRATION ================ 74302.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49735000 WRITING COORDINATES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49735000 -325.681 -63.9422 49.1083 -63.9422 -111.872 -152.69 49.1083 -152.69 -709.961 GPRESSURE: 49735000 -186.296 81.487 85.1083 54.7053 -144.446 -61.3224 -126.134 -224.748 -740.511 PRESSAVG: 49735000 -40.4518 49.6907 55.235 49.6907 -14.9503 -19.0382 55.235 -19.0382 -32.8685 GPRESSAVG: 49735000 -42.0419 49.7885 55.7149 50.2886 -13.9152 -17.7874 53.7806 -18.1615 -33.1286 TIMING: 49735000 CPU: 74302, 0.00849058/step Wall: 74302, 0.00849058/step, 0.625001 hours remaining, 3852.597656 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: 49735000 1875.6132 10363.7429 6872.3582 96.5430 -67951.5660 -483.7815 0.0000 0.0000 21888.5793 -27338.5110 309.3186 -49227.0902 -27163.7627 309.1479 -382.5043 -357.0845 311033.3759 -29.4235 -29.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49735000 PRESSURE: 49735500 -194.386 210.877 476.016 210.877 132.853 -232.777 476.016 -232.777 -127.59 GPRESSURE: 49735500 -302.662 231.754 304.594 91.6726 143.65 -296.287 507.345 -99.5067 39.6965 PRESSAVG: 49735500 -55.1078 34.8262 -12.5207 34.8262 -8.98034 9.29462 -12.5207 9.29462 26.4677 GPRESSAVG: 49735500 -55.6339 32.2433 -12.4229 36.0256 -8.96743 7.04941 -10.5493 10.2295 26.3604 TIMING: 49735500 CPU: 74306.2, 0.00840035/step Wall: 74306.2, 0.00840034/step, 0.617192 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49735500 1874.1994 10420.2552 6860.6742 76.4713 -67844.2098 -744.0272 0.0000 0.0000 21881.7777 -27474.8593 309.2224 -49356.6370 -27313.1164 309.6109 -63.0408 -39.7718 310731.0743 -12.5401 -12.7470 PRESSURE: 49736000 735.407 -156.658 123.171 -156.658 660.574 231.738 123.171 231.738 179.19 GPRESSURE: 49736000 790.824 -76.0945 58.4812 -51.0607 786.933 112.943 -68.9743 84.3949 71.2435 PRESSAVG: 49736000 -12.213 58.5198 -0.0129656 58.5198 50.951 -43.7671 -0.0129655 -43.7671 -14.3517 GPRESSAVG: 49736000 -10.5715 56.918 -1.36756 59.5045 51.1505 -41.8132 -0.472809 -45.5479 -14.4293 TIMING: 49736000 CPU: 74310.4, 0.00840992/step Wall: 74310.4, 0.00840992/step, 0.616727 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49736000 1803.1108 10431.8741 6844.8087 82.1790 -68048.0058 -322.7106 0.0000 0.0000 21815.2466 -27393.4972 308.2823 -49208.7438 -27224.8398 309.3457 525.0571 549.6666 311235.4316 8.1288 8.7166 LDB: ============= START OF LOAD BALANCING ============== 74315.2 LDB: ============== END OF LOAD BALANCING =============== 74315.2 LDB: =============== DONE WITH MIGRATION ================ 74315.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74315.5 LDB: Largest compute 754 load 0.041473 is 14.0% of average load 0.297155 LDB: Average compute 0.010197 is 3.4% of average load 0.297155 LDB: TIME 74315.5 LOAD: AVG 0.297155 MAX 0.325498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74315.5 LOAD: AVG 0.297155 MAX 0.325498 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74315.5 LOAD: AVG 0.297155 MAX 0.313406 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74315.5 LDB: =============== DONE WITH MIGRATION ================ 74315.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49736500 169.343 74.3584 181.471 74.3584 -180.077 73.3265 181.471 73.3265 993.817 GPRESSURE: 49736500 251.281 120.224 270.276 114.824 -53.4348 233.814 51.5862 90.7166 831.903 PRESSAVG: 49736500 -23.4336 71.941 -28.0689 71.941 40.2137 5.46466 -28.0689 5.46466 10.4239 GPRESSAVG: 49736500 -23.4804 72.4393 -26.5835 71.1587 38.5275 4.6351 -31.3411 4.48 11.4309 TIMING: 49736500 CPU: 74314.6, 0.00839116/step Wall: 74314.6, 0.00839116/step, 0.614187 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49736500 1817.9429 10312.6343 6804.4602 81.7485 -67806.5547 -426.1846 0.0000 0.0000 21916.2615 -27299.6918 309.7098 -49215.9534 -27124.9309 309.4121 327.6943 343.2497 311931.2398 9.0680 8.8260 PRESSURE: 49737000 -192.356 262.267 -239.623 262.267 -652.125 3.18253 -239.623 3.18253 -516.598 GPRESSURE: 49737000 -27.3442 290.487 -308.452 295.425 -656.991 48.6559 -263.906 90.1226 -615.389 PRESSAVG: 49737000 -28.4288 15.3309 -7.61814 15.3309 22.6625 -0.885784 -7.61814 -0.885784 8.08785 GPRESSAVG: 49737000 -29.0582 17.8341 -6.08019 17.502 23.5102 -0.867149 -6.51239 -0.381103 7.60205 TIMING: 49737000 CPU: 74318.8, 0.00837972/step Wall: 74318.8, 0.00837972/step, 0.612185 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49737000 1850.5284 10400.7164 6899.1844 87.8812 -67452.3904 -839.0729 0.0000 0.0000 21687.1983 -27365.9544 306.4728 -49053.1528 -27195.0487 309.9703 -453.6927 -433.2412 312765.5040 0.7738 0.6847 PRESSURE: 49737500 -525.184 -70.3355 95.5775 -70.3355 -318.957 -5.43696 95.5775 -5.43696 669.64 GPRESSURE: 49737500 -442.042 -59.7419 -23.558 -25.6704 -375.486 -205.79 -25.9564 145.796 650.148 PRESSAVG: 49737500 16.4491 34.3259 31.2199 34.3259 -16.7948 18.4755 31.2199 18.4755 -18.261 GPRESSAVG: 49737500 15.6986 34.025 30.9803 29.4883 -17.8123 18.2265 30.2559 20.7099 -18.3258 TIMING: 49737500 CPU: 74323, 0.00838953/step Wall: 74323, 0.00838953/step, 0.611737 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49737500 1873.4284 10411.5623 6888.5107 80.3470 -67764.7875 -591.6103 0.0000 0.0000 21926.2488 -27176.3005 309.8509 -49102.5493 -27022.3416 309.1200 -58.1670 -55.7930 312723.7578 -6.2022 -6.8132 LDB: ============= START OF LOAD BALANCING ============== 74328.6 LDB: ============== END OF LOAD BALANCING =============== 74328.6 LDB: =============== DONE WITH MIGRATION ================ 74328.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74328.9 LDB: Largest compute 754 load 0.043885 is 14.8% of average load 0.296476 LDB: Average compute 0.010177 is 3.4% of average load 0.296476 LDB: TIME 74328.9 LOAD: AVG 0.296476 MAX 0.316581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74328.9 LOAD: AVG 0.296476 MAX 0.316581 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74328.9 LOAD: AVG 0.296476 MAX 0.312657 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74329 LDB: =============== DONE WITH MIGRATION ================ 74329 Info: useSync: 1 useProxySync: 0 PRESSURE: 49738000 312.537 8.84831 -41.1372 8.84831 560.913 587.846 -41.1372 587.846 618.127 GPRESSURE: 49738000 334.309 -85.255 -194.488 -107.109 640.548 487.975 -24.8591 521.953 489.298 PRESSAVG: 49738000 -12.3432 -9.50817 -6.73141 -9.50817 -40.5087 0.577483 -6.73141 0.577483 0.133378 GPRESSAVG: 49738000 -11.9866 -9.89285 -6.55068 -8.60483 -40.6498 1.2024 -7.39943 1.14835 -0.431419 TIMING: 49738000 CPU: 74327.2, 0.00843386/step Wall: 74327.2, 0.00843386/step, 0.613798 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49738000 1833.7532 10426.6574 6939.8768 73.8689 -67639.4209 -594.0765 0.0000 0.0000 21948.9490 -27010.3920 310.1717 -48959.3410 -26840.2027 310.0875 497.1921 488.0515 311867.0760 -17.5729 -17.6893 PRESSURE: 49738500 -88.7246 -81.0517 -434.522 -81.0517 -1018.67 87.2564 -434.522 87.2564 614.282 GPRESSURE: 49738500 -132.664 -24.0408 -336.936 -109.831 -823.744 2.77896 -397.756 279.398 474.179 PRESSAVG: 49738500 38.6857 25.6251 -34.0844 25.6251 7.58369 -10.259 -34.0844 -10.259 -4.56248 GPRESSAVG: 49738500 38.1635 25.8531 -34.5815 23.8171 10.6197 -10.3766 -33.0118 -8.80617 -3.44473 TIMING: 49738500 CPU: 74331.4, 0.00838603/step Wall: 74331.4, 0.00838603/step, 0.609152 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49738500 1884.5780 10278.6162 6933.1752 90.5813 -67621.9021 -571.7537 0.0000 0.0000 21924.5292 -27082.1758 309.8266 -49006.7050 -26912.4972 310.8331 -164.3721 -160.7429 312586.4085 13.9023 15.1128 PRESSURE: 49739000 -413.952 391.614 -67.4467 391.614 -99.5388 -378.785 -67.4467 -378.785 -23.5926 GPRESSURE: 49739000 -319.626 285.534 6.66684 374.73 -128.234 -463.642 -187.523 -30.4742 -32.6844 PRESSAVG: 49739000 -11.7946 -12.168 12.4322 -12.168 -28.3994 -43.7231 12.4322 -43.7231 -11.6729 GPRESSAVG: 49739000 -13.1325 -11.4461 14.0944 -9.35056 -27.056 -44.7528 12.5355 -43.5083 -11.3749 TIMING: 49739000 CPU: 74335.6, 0.00837838/step Wall: 74335.6, 0.00837838/step, 0.607432 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49739000 1903.8967 10332.8188 6897.7893 80.2962 -67773.7296 -403.2705 0.0000 0.0000 21953.1806 -27009.0184 310.2315 -48962.1990 -26833.9182 310.8254 -179.0279 -160.1816 312393.4988 -17.2890 -17.1878 PRESSURE: 49739500 721.022 97.0411 -239.936 97.0411 524.547 -218.647 -239.936 -218.647 727.876 GPRESSURE: 49739500 744.332 55.3531 -199.576 83.0181 700.747 -319.727 -275.446 -149.857 575.045 PRESSAVG: 49739500 -40.7523 15.0083 1.95979 15.0083 71.8565 -63.0833 1.95979 -63.0833 -37.5628 GPRESSAVG: 49739500 -41.3009 14.9459 1.11576 13.2075 69.5441 -63.8565 2.65796 -62.5405 -37.9915 TIMING: 49739500 CPU: 74339.8, 0.00832245/step Wall: 74339.8, 0.00832245/step, 0.602222 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49739500 1876.0049 10404.0147 6924.0928 87.4635 -67473.7562 -715.0838 0.0000 0.0000 21891.3872 -27005.8769 309.3582 -48897.2641 -26833.6516 311.4512 657.8151 673.3748 311841.2801 -2.1529 -3.2495 LDB: ============= START OF LOAD BALANCING ============== 74342 LDB: ============== END OF LOAD BALANCING =============== 74342 LDB: =============== DONE WITH MIGRATION ================ 74342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74342.3 LDB: Largest compute 754 load 0.040803 is 13.7% of average load 0.297017 LDB: Average compute 0.010194 is 3.4% of average load 0.297017 LDB: TIME 74342.3 LOAD: AVG 0.297017 MAX 0.318061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74342.3 LOAD: AVG 0.297017 MAX 0.318061 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74342.3 LOAD: AVG 0.297017 MAX 0.31322 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74342.3 LDB: =============== DONE WITH MIGRATION ================ 74342.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49740000 WRITING COORDINATES TO RESTART FILE AT STEP 49740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49740000 153.456 -202.514 -96.0148 -202.514 164.64 -272.59 -96.0148 -272.59 -39.5559 GPRESSURE: 49740000 173.569 -232.37 -194.335 -100.757 24.3482 -171.453 -158.179 -222.313 122.516 PRESSAVG: 49740000 21.6113 -72.0553 -47.9122 -72.0553 38.0785 -46.8313 -47.9122 -46.8313 29.4055 GPRESSAVG: 49740000 22.8155 -69.926 -47.8277 -72.2308 37.9176 -46.7116 -47.4348 -45.7145 28.364 TIMING: 49740000 CPU: 74344, 0.00837683/step Wall: 74344, 0.00837683/step, 0.604993 hours remaining, 3852.597656 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: 49740000 1858.3406 10404.3138 6875.2695 82.1764 -67710.6462 -582.9240 0.0000 0.0000 22040.4977 -27032.9722 311.4654 -49073.4699 -26861.0263 310.4001 92.8468 106.8110 311138.0259 29.6984 29.6990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49740000 PRESSURE: 49740500 52.9927 -254.407 132.004 -254.407 306.938 426.98 132.004 426.98 222.136 GPRESSURE: 49740500 217.847 -364.646 288.977 -124.261 433.676 388.79 -166.709 321.466 -21.0415 PRESSAVG: 49740500 -38.3773 47.3138 -103.357 47.3138 0.752281 21.4483 -103.357 21.4483 30.7805 GPRESSAVG: 49740500 -38.1755 46.4517 -103.146 48.5011 2.05703 21.624 -104.298 19.9573 28.5089 TIMING: 49740500 CPU: 74348.1, 0.00833725/step Wall: 74348.1, 0.00833725/step, 0.600977 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49740500 1926.9764 10191.3538 6839.0473 83.9408 -67880.4290 -376.2963 0.0000 0.0000 22312.4722 -26902.9347 315.3088 -49215.4069 -26725.5723 311.0237 194.0223 210.1605 310762.9103 -2.2815 -2.5365 PRESSURE: 49741000 -297.321 -113.534 128.98 -113.534 -287.832 218.211 128.98 218.211 -329.613 GPRESSURE: 49741000 -334.122 -119.642 123.592 25.9682 -159.015 337.305 -11.039 248.93 -384.261 PRESSAVG: 49741000 43.3786 -9.78593 -35.7512 -9.78593 21.6475 55.96 -35.7512 55.96 16.9694 GPRESSAVG: 49741000 43.9278 -11.1315 -36.5536 -9.86808 22.9194 56.3697 -33.4582 53.5109 17.8963 TIMING: 49741000 CPU: 74352.3, 0.00842997/step Wall: 74352.3, 0.00842997/step, 0.606489 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49741000 1860.7745 10331.0325 6889.0469 82.2337 -67810.2669 -661.2477 0.0000 0.0000 22002.5832 -27305.8439 310.9296 -49308.4271 -27128.3645 311.1008 -304.9219 -292.4660 311171.2068 27.3318 28.2478 LDB: ============= START OF LOAD BALANCING ============== 74355.4 LDB: ============== END OF LOAD BALANCING =============== 74355.4 LDB: =============== DONE WITH MIGRATION ================ 74355.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74355.8 LDB: Largest compute 754 load 0.041241 is 13.9% of average load 0.297106 LDB: Average compute 0.010207 is 3.4% of average load 0.297106 LDB: TIME 74355.8 LOAD: AVG 0.297106 MAX 0.322426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74355.8 LOAD: AVG 0.297106 MAX 0.322426 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74355.8 LOAD: AVG 0.297106 MAX 0.313386 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74355.8 LDB: =============== DONE WITH MIGRATION ================ 74355.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49741500 485.458 -101.591 59.4029 -101.591 515.091 159.003 59.4029 159.003 435.219 GPRESSURE: 49741500 554.385 -28.9191 -84.7625 -59.1054 467.272 264.222 88.1095 34.8547 427.463 PRESSAVG: 49741500 53.5093 63.6276 -10.5798 63.6276 -55.301 36.2442 -10.5798 36.2442 -18.8364 GPRESSAVG: 49741500 55.3412 67.7614 -11.601 62.8815 -54.6219 35.6035 -8.42032 38.2669 -17.5239 TIMING: 49741500 CPU: 74356.6, 0.0084439/step Wall: 74356.6, 0.0084439/step, 0.606319 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49741500 1825.1750 10344.2507 6904.4001 82.6769 -67667.4036 -658.3837 0.0000 0.0000 21913.0971 -27256.1875 309.6650 -49169.2846 -27088.1299 309.8252 478.5894 483.0397 310497.6432 -6.8761 -5.6015 PRESSURE: 49742000 -435.481 261.6 -111.164 261.6 -446.59 79.972 -111.164 79.972 132.295 GPRESSURE: 49742000 -292.57 383.655 -171.375 221.999 -315.254 35.2687 -58.7215 26.3305 -24.9733 PRESSAVG: 49742000 43.4576 -24.1599 43.9842 -24.1599 18.6111 -37.4214 43.9842 -37.4214 32.59 GPRESSAVG: 49742000 42.7664 -23.8206 42.8046 -25.8124 20.9799 -38.4305 46.3471 -39.1402 33.2941 TIMING: 49742000 CPU: 74360.7, 0.00832851/step Wall: 74360.7, 0.00832851/step, 0.596876 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49742000 1849.5776 10341.5309 6897.3096 90.7896 -67615.9091 -688.3530 0.0000 0.0000 22152.8734 -26972.1810 313.0534 -49125.0544 -26797.0699 309.9318 -249.9255 -210.9325 311636.8613 31.5529 32.3468 PRESSURE: 49742500 -299.108 -88.9012 -213.946 -88.9012 419.01 202.468 -213.946 202.468 511.626 GPRESSURE: 49742500 -175.467 -15.3505 -323.101 -159.89 456.284 118.255 -101.261 112.457 353.499 PRESSAVG: 49742500 8.47618 -4.98914 30.5683 -4.98914 19.4238 -3.50817 30.5683 -3.50817 3.28297 GPRESSAVG: 49742500 9.84865 -6.44077 30.2678 -5.63594 19.3661 -1.44427 30.8248 -4.52454 1.98702 TIMING: 49742500 CPU: 74364.9, 0.00831436/step Wall: 74364.9, 0.00831436/step, 0.594708 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49742500 1873.2686 10418.1108 6858.1574 89.7398 -67586.2726 -625.4637 0.0000 0.0000 22101.4744 -26870.9852 312.3271 -48972.4596 -26690.2771 311.4539 210.5094 211.4388 311059.1651 10.3943 10.4006 LDB: ============= START OF LOAD BALANCING ============== 74368.8 LDB: ============== END OF LOAD BALANCING =============== 74368.8 LDB: =============== DONE WITH MIGRATION ================ 74368.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74369.1 LDB: Largest compute 754 load 0.040248 is 13.6% of average load 0.296411 LDB: Average compute 0.010205 is 3.4% of average load 0.296411 LDB: TIME 74369.1 LOAD: AVG 0.296411 MAX 0.325027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74369.1 LOAD: AVG 0.296411 MAX 0.325027 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74369.1 LOAD: AVG 0.296411 MAX 0.312609 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74369.1 LDB: =============== DONE WITH MIGRATION ================ 74369.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49743000 71.6557 -654.83 191.788 -654.83 -127.816 289.958 191.788 289.958 85.6054 GPRESSURE: 49743000 138.167 -471.795 122.168 -617.206 -153.749 143.81 175.777 159.803 42.6654 PRESSAVG: 49743000 19.2654 -41.2723 57.1307 -41.2723 1.39783 -25.8682 57.1307 -25.8682 4.3237 GPRESSAVG: 49743000 20.9119 -41.58 59.4177 -41.8172 0.264372 -26.9958 58.469 -25.907 3.52281 TIMING: 49743000 CPU: 74369.1, 0.00841586/step Wall: 74369.1, 0.00841586/step, 0.600799 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49743000 1847.1573 10326.6022 6880.0806 80.8566 -67562.9464 -642.1709 0.0000 0.0000 22055.9749 -27014.4456 311.6841 -49070.4205 -26840.5152 311.6148 9.8149 9.0276 311852.2131 8.3290 8.2330 PRESSURE: 49743500 282.47 200.147 153.331 200.147 841.49 131.772 153.331 131.772 239.461 GPRESSURE: 49743500 417.859 190.851 230.651 15.2892 853.108 -144.339 116.293 137.984 105.375 PRESSAVG: 49743500 94.8319 -51.5144 6.13382 -51.5144 -14.695 32.016 6.13382 32.016 21.8487 GPRESSAVG: 49743500 93.4137 -51.4162 6.13482 -53.2588 -12.369 34.6861 2.85493 32.0369 21.2063 TIMING: 49743500 CPU: 74373.3, 0.00839882/step Wall: 74373.3, 0.00839882/step, 0.598416 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49743500 1907.1008 10306.7069 6879.7252 81.2899 -67969.7021 -580.4314 0.0000 0.0000 22193.7092 -27181.6015 313.6305 -49375.3107 -27013.1629 310.7733 454.4738 458.7808 309322.1504 33.9952 34.0837 PRESSURE: 49744000 333.703 -163.455 323.644 -163.455 346.019 -272.982 323.644 -272.982 176.007 GPRESSURE: 49744000 395.972 -17.0773 455.692 -359.871 314.229 -351.756 301.436 -380.123 186.831 PRESSAVG: 49744000 79.9493 1.33034 -1.66451 1.33034 -63.4008 -45.8499 -1.66451 -45.8499 7.73368 GPRESSAVG: 49744000 78.768 1.99723 -0.477852 1.84411 -62.5783 -45.6493 -2.06091 -46.1739 8.71201 TIMING: 49744000 CPU: 74377.5, 0.00842275/step Wall: 74377.5, 0.00842275/step, 0.598951 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49744000 1864.6070 10381.3220 6953.4579 77.6830 -67748.3518 -628.0520 0.0000 0.0000 21932.3151 -27167.0188 309.9366 -49099.3339 -26989.0644 310.4826 285.2431 299.0106 310827.7905 8.0941 8.3006 LDB: ============= START OF LOAD BALANCING ============== 74382.3 LDB: ============== END OF LOAD BALANCING =============== 74382.3 LDB: =============== DONE WITH MIGRATION ================ 74382.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74382.6 LDB: Largest compute 754 load 0.040468 is 13.6% of average load 0.297518 LDB: Average compute 0.010199 is 3.4% of average load 0.297518 LDB: TIME 74382.6 LOAD: AVG 0.297518 MAX 0.321606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74382.6 LOAD: AVG 0.297518 MAX 0.321606 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74382.6 LOAD: AVG 0.297518 MAX 0.313611 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74382.6 LDB: =============== DONE WITH MIGRATION ================ 74382.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49744500 227.445 25.2869 -119.917 25.2869 324.554 -114.648 -119.917 -114.648 213.091 GPRESSURE: 49744500 159.524 4.05736 -84.1337 -36.0841 469.544 -217.192 35.3784 71.8178 147.793 PRESSAVG: 49744500 -1.38826 7.60038 -26.6876 7.60038 -9.48783 -18.6899 -26.6876 -18.6899 24.4866 GPRESSAVG: 49744500 -0.573238 6.04153 -25.5952 5.70057 -8.48575 -20.1907 -26.9046 -15.0406 24.5913 TIMING: 49744500 CPU: 74381.7, 0.00841844/step Wall: 74381.7, 0.00841844/step, 0.597476 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49744500 1901.3794 10319.6974 6947.5008 81.9708 -67818.8776 -709.3786 0.0000 0.0000 22043.6191 -27234.0888 311.5095 -49277.7079 -27062.4848 309.7890 255.0297 258.9539 309145.2851 4.5368 5.1774 WRITING COORDINATES TO DCD FILE AT STEP 49745000 WRITING COORDINATES TO RESTART FILE AT STEP 49745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49745000 511.834 27.1046 528.494 27.1046 -302.891 114.215 528.494 114.215 78.3249 GPRESSURE: 49745000 317.507 11.1022 455.623 -179.863 -172.886 -43.2289 326.627 191.489 240.511 PRESSAVG: 49745000 22.5159 -53.8529 -4.55767 -53.8529 51.9909 58.6993 -4.55767 58.6993 0.988853 GPRESSAVG: 49745000 23.309 -56.0161 -5.793 -51.5265 51.9845 59.745 -3.29535 58.5909 2.08862 TIMING: 49745000 CPU: 74385.9, 0.00842045/step Wall: 74385.9, 0.00842045/step, 0.596448 hours remaining, 3852.597656 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: 49745000 1797.8490 10329.8317 6904.8562 78.1300 -67660.8562 -702.5577 0.0000 0.0000 21828.4619 -27424.2850 308.4690 -49252.7469 -27262.5105 308.5004 95.7559 128.3771 310009.3271 25.1652 25.7940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49745000 PRESSURE: 49745500 569.923 158.81 343.029 158.81 -157.49 -61.9448 343.029 -61.9448 -418.667 GPRESSURE: 49745500 508.981 314.729 274.156 103.329 13.2893 -260.262 27.1166 -167.425 -461.257 PRESSAVG: 49745500 5.65584 4.36749 25.4175 4.36749 57.109 35.566 25.4175 35.566 -5.41185 GPRESSAVG: 49745500 5.88669 3.76245 26.8439 3.56346 57.1999 37.7793 23.7316 36.6903 -5.28648 TIMING: 49745500 CPU: 74390.2, 0.00858611/step Wall: 74390.2, 0.00858611/step, 0.606991 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49745500 1847.0248 10283.8203 6922.6962 77.1488 -67845.4515 -552.0432 0.0000 0.0000 22156.4230 -27110.3816 313.1036 -49266.8046 -26931.4491 309.8196 -2.0781 20.3379 310492.2719 19.1177 19.2667 LDB: ============= START OF LOAD BALANCING ============== 74395.8 LDB: ============== END OF LOAD BALANCING =============== 74395.8 LDB: =============== DONE WITH MIGRATION ================ 74395.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74396.1 LDB: Largest compute 754 load 0.040224 is 13.5% of average load 0.297505 LDB: Average compute 0.010206 is 3.4% of average load 0.297505 LDB: TIME 74396.1 LOAD: AVG 0.297505 MAX 0.328865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74396.1 LOAD: AVG 0.297505 MAX 0.328865 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74396.1 LOAD: AVG 0.297505 MAX 0.313577 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74396.1 LDB: =============== DONE WITH MIGRATION ================ 74396.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49746000 -60.6245 113.408 -34.0851 113.408 135.499 538.206 -34.0851 538.206 -421.691 GPRESSURE: 49746000 -72.4328 78.5545 -52.9367 285.336 183.384 448.355 -132.629 436.261 -394.842 PRESSAVG: 49746000 -21.79 41.2553 77.8686 41.2553 21.3904 -103.897 77.8686 -103.897 -9.76599 GPRESSAVG: 49746000 -23.468 40.3406 79.9167 39.8005 20.8153 -105.518 78.3745 -104.457 -8.34452 TIMING: 49746000 CPU: 74394.4, 0.00839739/step Wall: 74394.4, 0.00839739/step, 0.592482 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49746000 1891.9588 10332.5749 6981.6794 79.7112 -67337.4050 -632.6725 0.0000 0.0000 21904.5361 -26779.6169 309.5441 -48684.1531 -26618.2737 310.8680 -115.6054 -94.6300 312163.1139 -3.3885 -3.6657 PRESSURE: 49746500 -25.7012 -417.997 54.525 -417.997 1008.41 41.619 54.525 41.619 703.096 GPRESSURE: 49746500 55.2006 -459.281 148.94 -486.752 1113.79 18.233 3.7011 -42.6498 587.226 PRESSAVG: 49746500 50.6631 -30.0662 18.1904 -30.0662 -25.3124 -70.6351 18.1904 -70.6351 -29.3509 GPRESSAVG: 49746500 51.0589 -31.5501 16.5617 -32.2203 -25.1069 -70.0934 16.7831 -71.9846 -28.2961 TIMING: 49746500 CPU: 74398.6, 0.00841633/step Wall: 74398.6, 0.00841633/step, 0.59265 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49746500 1934.0513 10428.7107 6891.7361 79.7098 -67560.9446 -687.7045 0.0000 0.0000 22029.2788 -26885.1624 311.3069 -48914.4412 -26716.5185 311.7347 561.9342 585.4072 309961.5475 -1.3334 -0.7813 PRESSURE: 49747000 629.944 -17.1933 -271.344 -17.1933 233.952 57.9568 -271.344 57.9568 199.63 GPRESSURE: 49747000 777.56 13.3708 -178.845 64.1722 233.547 -113.518 -319.788 50.1233 113.176 PRESSAVG: 49747000 7.3392 31.0331 53.7531 31.0331 -27.1518 -13.3116 53.7531 -13.3116 -21.685 GPRESSAVG: 49747000 7.27815 31.328 54.2566 31.7308 -27.6891 -13.0646 56.4627 -16.4407 -21.5636 TIMING: 49747000 CPU: 74402.8, 0.00838401/step Wall: 74402.8, 0.00838401/step, 0.589209 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49747000 1833.0787 10427.8421 6880.6199 91.0271 -67385.1497 -711.6268 0.0000 0.0000 21728.2215 -27135.9871 307.0525 -48864.2087 -26968.5872 310.5751 354.5089 374.7609 312101.7305 -13.8325 -13.9915 PRESSURE: 49747500 222.601 104.256 -201.554 104.256 49.2501 -55.4322 -201.554 -55.4322 566.071 GPRESSURE: 49747500 266.38 259.406 -147.775 187.614 57.5322 -104.28 -203.214 -52.948 543.592 PRESSAVG: 49747500 100.888 28.6844 38.9668 28.6844 -50.9794 -15.5796 38.9668 -15.5796 7.6865 GPRESSAVG: 49747500 100.256 28.9077 37.0216 29.8123 -51.5068 -17.0756 35.9716 -17.266 9.09674 TIMING: 49747500 CPU: 74407, 0.00844694/step Wall: 74407, 0.00844694/step, 0.592459 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49747500 1823.4193 10310.2067 6872.8633 87.5420 -67688.0149 -666.1198 0.0000 0.0000 22010.9779 -27249.1255 311.0482 -49260.1035 -27081.9252 309.5193 279.3074 289.1681 310823.8049 19.1984 19.2821 LDB: ============= START OF LOAD BALANCING ============== 74409.3 LDB: ============== END OF LOAD BALANCING =============== 74409.3 LDB: =============== DONE WITH MIGRATION ================ 74409.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74409.6 LDB: Largest compute 754 load 0.043439 is 14.6% of average load 0.297881 LDB: Average compute 0.010228 is 3.4% of average load 0.297881 LDB: TIME 74409.6 LOAD: AVG 0.297881 MAX 0.327579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74409.6 LOAD: AVG 0.297881 MAX 0.327579 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74409.6 LOAD: AVG 0.297881 MAX 0.31409 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74409.6 LDB: =============== DONE WITH MIGRATION ================ 74409.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49748000 -74.2755 -213.542 222.582 -213.542 -525.635 121.357 222.582 121.357 90.2949 GPRESSURE: 49748000 -134.333 -66.1837 23.1712 -138.964 -442.69 85.7758 42.069 31.1908 62.6572 PRESSAVG: 49748000 14.0706 22.7959 -0.776787 22.7959 -20.5301 44.8528 -0.776787 44.8528 0.152703 GPRESSAVG: 49748000 12.2669 21.4274 -0.765775 23.004 -18.3671 43.6603 3.04721 44.4435 -0.735514 TIMING: 49748000 CPU: 74411.2, 0.00839789/step Wall: 74411.2, 0.00839789/step, 0.587852 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49748000 1903.3522 10377.2442 6933.2104 83.0904 -67775.4085 -557.9380 0.0000 0.0000 21728.0123 -27308.4369 307.0495 -49036.4492 -27148.0649 309.9534 -169.8718 -171.4552 312533.3510 -2.1023 -2.2786 PRESSURE: 49748500 407.213 139.482 -269.217 139.482 115.861 -109.139 -269.217 -109.139 -255.974 GPRESSURE: 49748500 483.593 -21.3877 -242.079 136.524 12.3541 139.233 -445.503 -43.3088 -167.872 PRESSAVG: 49748500 32.7805 20.4877 -23.6455 20.4877 -69.1818 -8.32306 -23.6455 -8.32306 -30.9198 GPRESSAVG: 49748500 33.9788 18.2834 -21.7054 22.2775 -70.4108 -8.33735 -25.3743 -8.9595 -32.1499 TIMING: 49748500 CPU: 74415.4, 0.00838907/step Wall: 74415.4, 0.00838907/step, 0.586069 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49748500 1934.8994 10427.4489 6884.3565 80.9567 -67580.9959 -742.2100 0.0000 0.0000 21818.8678 -27176.6767 308.3334 -48995.5444 -27010.0749 310.3547 89.0336 109.3585 310589.3605 -22.4404 -22.8606 PRESSURE: 49749000 -88.4271 271.084 -1.09586 271.084 -471.918 -226.166 -1.09586 -226.166 135.865 GPRESSURE: 49749000 -159.49 240.357 -327.22 230.289 -501.62 14.832 221.622 -33.2051 277.38 PRESSAVG: 49749000 59.4517 17.0475 -48.0879 17.0475 -41.3863 32.1182 -48.0879 32.1182 3.8592 GPRESSAVG: 49749000 59.4865 19.5767 -49.7444 17.3643 -41.991 32.0461 -44.8188 32.8676 4.10354 TIMING: 49749000 CPU: 74419.6, 0.00841317/step Wall: 74419.6, 0.00841317/step, 0.586585 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49749000 1910.3522 10381.4632 6864.1583 83.3552 -67787.3436 -526.7721 0.0000 0.0000 21943.9454 -27130.8413 310.1010 -49074.7867 -26959.7576 310.1950 -141.4934 -127.9103 311640.0845 7.3082 7.1997 LDB: ============= START OF LOAD BALANCING ============== 74422.7 LDB: ============== END OF LOAD BALANCING =============== 74422.7 LDB: =============== DONE WITH MIGRATION ================ 74422.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74423 LDB: Largest compute 754 load 0.041922 is 14.1% of average load 0.296981 LDB: Average compute 0.010195 is 3.4% of average load 0.296981 LDB: TIME 74423.1 LOAD: AVG 0.296981 MAX 0.324551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74423.1 LOAD: AVG 0.296981 MAX 0.324551 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74423.1 LOAD: AVG 0.296981 MAX 0.313226 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74423.1 LDB: =============== DONE WITH MIGRATION ================ 74423.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49749500 92.2251 26.7706 -264.684 26.7706 -649.865 80.4738 -264.684 80.4738 51.6804 GPRESSURE: 49749500 -76.2252 80.8208 -357.792 109.104 -520.663 241.658 -154.485 78.2234 94.7877 PRESSAVG: 49749500 15.2829 2.98943 21.4476 2.98943 -9.88547 1.92643 21.4476 1.92643 8.91335 GPRESSAVG: 49749500 16.255 2.7468 20.7585 3.15014 -10.744 1.58638 20.8188 2.6869 10.5344 TIMING: 49749500 CPU: 74423.8, 0.00841323/step Wall: 74423.8, 0.00841323/step, 0.58542 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49749500 1913.7126 10335.8649 6859.3772 86.6154 -67694.1450 -628.2852 0.0000 0.0000 22020.5848 -27106.2753 311.1840 -49126.8601 -26935.8832 312.0487 -168.6530 -167.3667 311905.9578 4.7703 5.3485 PRESSURE: 49750000 468.396 -14.1033 20.9442 -14.1033 380.719 -322.698 20.9442 -322.698 814.835 GPRESSURE: 49750000 347.091 -32.6538 16.1856 -43.583 519.156 -319.118 37.3527 -274.828 849.291 PRESSAVG: 49750000 -16.361 -11.2802 12.3067 -11.2802 24.8818 -32.6731 12.3067 -32.6731 6.52004 GPRESSAVG: 49750000 -16.8455 -11.2155 12.6985 -10.1453 24.8956 -33.8814 11.1551 -33.3843 7.88239 TIMING: 49750000 CPU: 74428, 0.0084023/step Wall: 74428, 0.0084023/step, 0.583493 hours remaining, 3852.597656 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: 49750000 1846.7849 10260.6234 6887.1390 79.6789 -67667.8789 -701.7020 0.0000 0.0000 21918.6077 -27376.7471 309.7429 -49295.3548 -27201.4066 309.7939 554.6499 571.8460 311095.0918 5.0136 5.3109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49750000 WRITING COORDINATES TO DCD FILE AT STEP 49750000 WRITING COORDINATES TO RESTART FILE AT STEP 49750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49750500 -584.388 12.3937 67.9688 12.3937 -511.968 -209.949 67.9688 -209.949 -193.741 GPRESSURE: 49750500 -462.023 -119.11 -7.21474 154.573 -419.014 -13.9168 -22.8217 -147.492 -338.912 PRESSAVG: 49750500 -82.1682 -1.16067 -48.5723 -1.16067 36.4711 -33.0107 -48.5723 -33.0107 -9.8035 GPRESSAVG: 49750500 -81.8277 2.05714 -47.698 -2.18265 35.1998 -34.2662 -48.4523 -34.917 -10.4021 TIMING: 49750500 CPU: 74432.2, 0.00840219/step Wall: 74432.2, 0.00840219/step, 0.582318 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49750500 1905.7322 10276.2893 6817.3608 76.6250 -67588.6607 -699.7222 0.0000 0.0000 21886.0956 -27326.2801 309.2835 -49212.3757 -27148.4268 309.4451 -430.0324 -406.6497 312327.6774 -18.5002 -19.0100 LDB: ============= START OF LOAD BALANCING ============== 74436.2 LDB: ============== END OF LOAD BALANCING =============== 74436.2 LDB: =============== DONE WITH MIGRATION ================ 74436.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74436.5 LDB: Largest compute 754 load 0.044135 is 14.8% of average load 0.297216 LDB: Average compute 0.010214 is 3.4% of average load 0.297216 LDB: TIME 74436.5 LOAD: AVG 0.297216 MAX 0.320724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74436.5 LOAD: AVG 0.297216 MAX 0.320724 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74436.5 LOAD: AVG 0.297216 MAX 0.313486 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74436.5 LDB: =============== DONE WITH MIGRATION ================ 74436.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49751000 -171.093 295.648 385.721 295.648 503.841 -213.226 385.721 -213.226 -484.201 GPRESSURE: 49751000 -144.608 279.886 358.395 235.469 572.677 -283.961 300.635 -334.126 -485.022 PRESSAVG: 49751000 -53.541 29.5196 4.86956 29.5196 41.1601 -23.3015 4.86956 -23.3015 -6.69773 GPRESSAVG: 49751000 -55.3087 29.2246 5.77899 28.4113 40.9616 -24.1042 4.77914 -21.819 -6.96437 TIMING: 49751000 CPU: 74436.5, 0.00844855/step Wall: 74436.5, 0.00844855/step, 0.584358 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49751000 1863.3185 10289.2594 6840.7829 81.9984 -67689.6032 -546.5336 0.0000 0.0000 22062.6241 -27098.1535 311.7781 -49160.7776 -26924.4075 310.0473 -50.4844 -18.9845 312181.5101 -6.3595 -7.1038 PRESSURE: 49751500 134.036 50.9704 185.791 50.9704 235.133 7.16395 185.791 7.16395 497.987 GPRESSURE: 49751500 113.962 28.9367 280.229 -37.8631 285.986 -122.547 -49.0401 27.2121 497.161 PRESSAVG: 49751500 58.7692 -28.8337 2.74337 -28.8337 -67.7392 0.849602 2.74337 0.849602 -7.65025 GPRESSAVG: 49751500 58.8706 -29.1855 2.53117 -29.8397 -66.826 0.113738 1.84814 1.5758 -8.9035 TIMING: 49751500 CPU: 74440.7, 0.00838229/step Wall: 74440.7, 0.00838229/step, 0.578611 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49751500 1850.0911 10352.3993 6890.8348 76.2287 -67436.7443 -740.2542 0.0000 0.0000 21998.6237 -27008.8209 310.8737 -49007.4446 -26843.9295 310.3194 289.0518 299.0365 311842.9079 -5.5401 -5.6196 PRESSURE: 49752000 74.403 -165.508 185.272 -165.508 386.225 -306.203 185.272 -306.203 776.71 GPRESSURE: 49752000 77.9938 -141.245 136.004 95.2556 478.334 -395.883 189.327 -249.983 717.795 PRESSAVG: 49752000 -15.3444 58.6261 -26.0325 58.6261 17.3898 -41.0823 -26.0325 -41.0823 12.5843 GPRESSAVG: 49752000 -15.1456 59.8004 -26.8466 60.7391 18.1411 -40.8186 -26.588 -43.0832 12.2887 TIMING: 49752000 CPU: 74444.9, 0.00837243/step Wall: 74444.9, 0.00837243/step, 0.576767 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49752000 1863.3963 10288.4254 6862.7596 97.0102 -67478.1669 -606.9704 0.0000 0.0000 22035.4548 -26938.0912 311.3941 -48973.5459 -26765.6851 311.6010 412.4458 424.7078 311391.9234 4.8766 5.0947 LDB: ============= START OF LOAD BALANCING ============== 74449.6 LDB: ============== END OF LOAD BALANCING =============== 74449.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74449.6 LDB: ============= START OF LOAD BALANCING ============== 74450 LDB: Largest compute 754 load 0.045787 is 15.4% of average load 0.296839 LDB: Average compute 0.010171 is 3.4% of average load 0.296839 LDB: TIME 74450 LOAD: AVG 0.296839 MAX 0.322011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74450 LOAD: AVG 0.296839 MAX 0.322011 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74450 LOAD: AVG 0.296839 MAX 0.312982 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74450 LDB: =============== DONE WITH MIGRATION ================ 74450 Info: useSync: 1 useProxySync: 0 PRESSURE: 49752500 -252.936 -109.352 98.6432 -109.352 -549.869 22.0874 98.6432 22.0874 -627.234 GPRESSURE: 49752500 -339.978 -120.427 76.1462 -7.05964 -531.878 -9.91392 231.058 35.05 -535.642 PRESSAVG: 49752500 18.4305 28.9577 -29.3529 28.9577 -15.1252 -9.64032 -29.3529 -9.64032 -43.0508 GPRESSAVG: 49752500 20.4843 29.1656 -29.6478 28.9613 -12.7611 -10.0907 -28.7542 -9.66802 -44.9187 TIMING: 49752500 CPU: 74449.1, 0.00843236/step Wall: 74449.1, 0.00843236/step, 0.579725 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49752500 1796.4551 10242.4512 6828.2874 76.3170 -67502.7411 -604.2485 0.0000 0.0000 21908.7307 -27254.7482 309.6033 -49163.4789 -27076.1299 310.2253 -476.6800 -469.1660 312615.7918 -13.2485 -12.3985 PRESSURE: 49753000 -54.0063 -58.7329 113.099 -58.7329 -263.248 436.267 113.099 436.267 -138.244 GPRESSURE: 49753000 -375.448 -146.803 310.245 -26.8106 -115.392 532.614 -7.57646 275.496 22.8714 PRESSAVG: 49753000 -54.3024 -22.0397 29.781 -22.0397 25.0171 40.1865 29.781 40.1865 13.8947 GPRESSAVG: 49753000 -54.5945 -21.9565 31.6832 -23.1464 24.7189 38.9861 30.6568 40.1977 14.8081 TIMING: 49753000 CPU: 74453.2, 0.00836044/step Wall: 74453.2, 0.00836043/step, 0.573619 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49753000 1876.6164 10343.6299 6899.7548 92.2307 -67966.8147 -624.3034 0.0000 0.0000 21950.4552 -27428.4311 310.1930 -49378.8863 -27268.4984 309.3375 -151.8328 -155.9894 310569.9407 -5.1302 -5.0225 PRESSURE: 49753500 130.782 -16.2396 -47.1899 -16.2396 -109.951 -119.864 -47.1899 -119.864 -1.35298 GPRESSURE: 49753500 100.491 99.479 -195.565 24.921 -135.775 -107.349 -194.743 -132.01 30.4845 PRESSAVG: 49753500 0.147708 26.7855 -3.76799 26.7855 8.64772 -15.1263 -3.76799 -15.1263 40.7557 GPRESSAVG: 49753500 0.126054 26.2943 -2.74786 26.5151 7.50826 -16.8742 -4.6723 -12.6998 40.9137 TIMING: 49753500 CPU: 74457.4, 0.00839611/step Wall: 74457.4, 0.00839611/step, 0.5749 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49753500 1873.4638 10251.6032 6859.3626 79.7225 -67991.4909 -474.3869 0.0000 0.0000 21905.6946 -27496.0311 309.5604 -49401.7257 -27322.7341 309.3154 6.4927 -1.5998 310536.4833 16.5170 16.1827 LDB: ============= START OF LOAD BALANCING ============== 74463.1 LDB: ============== END OF LOAD BALANCING =============== 74463.1 LDB: =============== DONE WITH MIGRATION ================ 74463.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74463.4 LDB: Largest compute 754 load 0.045316 is 15.2% of average load 0.297317 LDB: Average compute 0.010206 is 3.4% of average load 0.297317 LDB: TIME 74463.4 LOAD: AVG 0.297317 MAX 0.324454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74463.4 LOAD: AVG 0.297317 MAX 0.324454 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74463.4 LOAD: AVG 0.297317 MAX 0.313503 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74463.4 LDB: =============== DONE WITH MIGRATION ================ 74463.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49754000 -61.6902 99.7818 -158.624 99.7818 -276.671 233.023 -158.624 233.023 803.452 GPRESSURE: 49754000 7.60087 -9.16976 -247.3 -43.6147 -267.09 80.9115 253.197 351.962 785.617 PRESSAVG: 49754000 -67.2788 69.4293 -32.899 69.4293 38.7861 64.3838 -32.899 64.3838 -14.8776 GPRESSAVG: 49754000 -66.3702 70.0794 -33.5673 69.6222 39.8638 65.3072 -33.8788 63.1702 -15.1348 TIMING: 49754000 CPU: 74461.7, 0.00848624/step Wall: 74461.7, 0.00848624/step, 0.579893 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49754000 1831.8803 10160.6701 6874.6416 83.1192 -67628.4253 -672.0363 0.0000 0.0000 21784.3718 -27565.7786 307.8460 -49350.1504 -27391.7195 308.6121 155.0303 175.3758 311181.2724 -14.4567 -13.8804 PRESSURE: 49754500 75.8369 -120.233 -64.8213 -120.233 -83.1958 37.2501 -64.8213 37.2501 -570.235 GPRESSURE: 49754500 11.311 128.847 11.959 -205.72 95.6123 70.5686 -50.0296 -155.486 -599.358 PRESSAVG: 49754500 -62.1786 44.146 -7.13919 44.146 3.96564 3.1428 -7.13919 3.1428 16.9391 GPRESSAVG: 49754500 -62.1481 43.7501 -7.66023 42.3821 3.83576 3.88322 -6.52179 1.99122 17.5302 TIMING: 49754500 CPU: 74465.9, 0.00843953/step Wall: 74465.9, 0.00843953/step, 0.575529 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49754500 1926.8949 10225.8825 6895.0341 89.0162 -68046.2637 -559.8581 0.0000 0.0000 22093.3395 -27375.9547 312.2121 -49469.2942 -27200.2106 308.9121 -192.5313 -164.1447 311055.4003 -13.7580 -13.5940 WRITING COORDINATES TO DCD FILE AT STEP 49755000 WRITING COORDINATES TO RESTART FILE AT STEP 49755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49755000 -47.1772 224.851 -339.289 224.851 -24.1735 268.014 -339.289 268.014 86.9525 GPRESSURE: 49755000 -85.5805 275.86 -220.338 112.249 79.0107 433.274 -142.412 260.505 124.626 PRESSAVG: 49755000 -8.06049 59.243 -64.8015 59.243 -62.9894 -6.36058 -64.8015 -6.36058 -31.7221 GPRESSAVG: 49755000 -6.51339 57.1846 -63.9175 61.6885 -62.3191 -5.14048 -63.1064 -6.36517 -30.8709 TIMING: 49755000 CPU: 74470.1, 0.00843508/step Wall: 74470.1, 0.00843508/step, 0.574054 hours remaining, 3852.597656 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: 49755000 1825.6701 10417.3983 6921.0753 97.2725 -67820.0933 -629.4444 0.0000 0.0000 21915.7268 -27272.3945 309.7022 -49188.1213 -27100.7130 309.8631 5.2006 39.3519 311115.9533 -34.2573 -33.2345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49755000 PRESSURE: 49755500 340.572 173.506 250.128 173.506 9.71922 -32.0746 250.128 -32.0746 59.5279 GPRESSURE: 49755500 296.047 -45.8816 285.356 32.5888 -22.6728 74.0866 226.424 -84.9185 155.278 PRESSAVG: 49755500 1.91708 62.0332 9.68824 62.0332 51.9116 12.7623 9.68824 12.7623 11.1561 GPRESSAVG: 49755500 0.0605104 63.2907 10.185 63.2692 52.2695 13.0784 6.78082 12.8134 10.8715 TIMING: 49755500 CPU: 74474.3, 0.00840579/step Wall: 74474.3, 0.00840579/step, 0.570893 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49755500 1856.4894 10365.5937 6953.1514 92.9586 -67786.9375 -629.7861 0.0000 0.0000 21993.8861 -27154.6442 310.8067 -49148.5303 -26980.5014 310.3844 136.6064 142.8843 310898.1135 21.6616 21.0672 LDB: ============= START OF LOAD BALANCING ============== 74476.6 LDB: ============== END OF LOAD BALANCING =============== 74476.6 LDB: =============== DONE WITH MIGRATION ================ 74476.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74476.9 LDB: Largest compute 754 load 0.038328 is 12.9% of average load 0.297894 LDB: Average compute 0.010215 is 3.4% of average load 0.297894 LDB: TIME 74476.9 LOAD: AVG 0.297894 MAX 0.318101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74476.9 LOAD: AVG 0.297894 MAX 0.318101 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74476.9 LOAD: AVG 0.297894 MAX 0.31417 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74476.9 LDB: =============== DONE WITH MIGRATION ================ 74476.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49756000 385.971 109.393 90.236 109.393 -193.435 -272.728 90.236 -272.728 278.415 GPRESSURE: 49756000 461.978 -51.5814 64.3916 101.351 -185.407 -195.399 -22.3066 -257.232 233.046 PRESSAVG: 49756000 34.7977 18.9766 -7.65774 18.9766 -38.8642 6.75709 -7.65774 6.75709 10.4826 GPRESSAVG: 49756000 37.0232 16.6076 -9.23269 18.77 -39.7533 8.8479 -9.73036 9.40835 10.1166 TIMING: 49756000 CPU: 74478.6, 0.00845007/step Wall: 74478.6, 0.00845007/step, 0.572727 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49756000 1935.9063 10290.1047 6903.0006 75.4530 -67879.9565 -431.0185 0.0000 0.0000 21822.0633 -27284.4472 308.3786 -49106.5105 -27113.4997 310.3446 156.9836 169.8722 312171.2737 2.1387 2.4622 PRESSURE: 49756500 -74.044 331.86 234.054 331.86 40.6945 -114.902 234.054 -114.902 307.469 GPRESSURE: 49756500 -11.0455 273.424 253.336 279.468 8.32254 -119.974 82.5024 6.80374 294.761 PRESSAVG: 49756500 40.1592 -16.2168 -47.6269 -16.2168 -61.4205 34.6117 -47.6269 34.6117 -12.9058 GPRESSAVG: 49756500 39.1585 -15.2507 -45.7044 -15.772 -61.1027 35.6148 -46.9485 32.9142 -11.7594 TIMING: 49756500 CPU: 74482.7, 0.00838837/step Wall: 74482.7, 0.00838837/step, 0.56738 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49756500 1870.2843 10263.5152 6920.6460 70.9438 -67757.1393 -465.4746 0.0000 0.0000 22022.3959 -27074.8287 311.2096 -49097.2246 -26909.2532 309.6686 91.3731 97.3461 311409.6285 -11.3890 -11.2345 PRESSURE: 49757000 453.715 -259.873 -522.833 -259.873 104.572 -64.5032 -522.833 -64.5032 243.537 GPRESSURE: 49757000 449.869 -279.685 -514.95 -488.231 184.478 83.025 -249.639 -59.7554 187.351 PRESSAVG: 49757000 116.117 26.1969 -30.7399 26.1969 -77.0535 1.46113 -30.7399 1.46113 -12.9535 GPRESSAVG: 49757000 115.458 26.7493 -30.7324 25.7345 -75.8841 -0.715994 -31.919 -0.794622 -13.3411 TIMING: 49757000 CPU: 74486.9, 0.00833969/step Wall: 74486.9, 0.00833969/step, 0.562929 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49757000 1835.0838 10345.8987 6928.7867 81.8229 -67852.4712 -530.4070 0.0000 0.0000 21987.2908 -27203.9952 310.7135 -49191.2860 -27037.9893 311.2185 267.2747 273.8993 310797.6845 8.7034 8.7444 LDB: ============= START OF LOAD BALANCING ============== 74490 LDB: ============== END OF LOAD BALANCING =============== 74490 LDB: =============== DONE WITH MIGRATION ================ 74490 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74490.3 LDB: Largest compute 754 load 0.038608 is 13.0% of average load 0.296539 LDB: Average compute 0.010206 is 3.4% of average load 0.296539 LDB: TIME 74490.3 LOAD: AVG 0.296539 MAX 0.319184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74490.3 LOAD: AVG 0.296539 MAX 0.319184 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74490.3 LOAD: AVG 0.296539 MAX 0.312274 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74490.3 LDB: =============== DONE WITH MIGRATION ================ 74490.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49757500 0.377877 -159.73 210.957 -159.73 -377.035 -338.841 210.957 -338.841 -849.724 GPRESSURE: 49757500 105.515 -36.6223 229.642 -76.0407 -542.091 -508.819 140.308 -343.718 -660.465 PRESSAVG: 49757500 71.6946 26.4443 -30.5409 26.4443 -50.2669 6.57663 -30.5409 6.57663 6.34118 GPRESSAVG: 49757500 71.472 26.0318 -31.9413 28.8793 -50.9768 5.46522 -29.472 5.6836 7.3416 TIMING: 49757500 CPU: 74491.1, 0.00834612/step Wall: 74491.1, 0.00834612/step, 0.562204 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49757500 1840.3766 10476.7587 6889.9194 78.2571 -67695.7699 -787.2399 0.0000 0.0000 21992.1401 -27205.5579 310.7820 -49197.6980 -27028.6486 310.5566 -408.7937 -365.6803 311325.0174 9.2563 9.2789 PRESSURE: 49758000 356.306 -169.968 -278.951 -169.968 224.961 358.875 -278.951 358.875 491.191 GPRESSURE: 49758000 283.962 -38.7755 -246.443 -141.206 169.99 474.091 -99.1532 244.708 639.717 PRESSAVG: 49758000 38.7272 19.9735 -6.13022 19.9735 -67.7028 -37.9835 -6.13022 -37.9835 -43.0114 GPRESSAVG: 49758000 39.3227 19.5143 -5.81205 19.7152 -66.525 -36.9419 -5.1062 -35.372 -43.7174 TIMING: 49758000 CPU: 74495.3, 0.00839306/step Wall: 74495.3, 0.00839306/step, 0.5642 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49758000 1831.2203 10291.9829 6863.3466 81.1511 -67738.2900 -795.6829 0.0000 0.0000 21975.9580 -27490.3139 310.5534 -49466.2719 -27308.0294 310.3775 357.4857 364.5563 310851.8687 -23.9956 -23.6399 PRESSURE: 49758500 -101.316 56.2482 58.564 56.2482 -350.095 -378.486 58.564 -378.486 -1236.09 GPRESSURE: 49758500 -99.8589 78.7353 -0.962857 -11.3924 -363.178 -370.044 169.102 -260.714 -1157.04 PRESSAVG: 49758500 -14.6734 35.0444 -10.9449 35.0444 -7.38064 -49.5643 -10.9449 -49.5643 2.30858 GPRESSAVG: 49758500 -13.7827 33.4638 -13.2313 35.2958 -9.18568 -50.2557 -9.19852 -49.6837 3.06494 TIMING: 49758500 CPU: 74499.5, 0.00840603/step Wall: 74499.5, 0.00840603/step, 0.563905 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49758500 1871.6555 10402.9066 6935.8981 82.1480 -67854.7396 -856.8411 0.0000 0.0000 21946.5250 -27472.4474 310.1374 -49418.9725 -27296.2193 309.5433 -562.5009 -540.0267 309457.5162 -6.5818 -6.6345 LDB: ============= START OF LOAD BALANCING ============== 74503.4 LDB: ============== END OF LOAD BALANCING =============== 74503.4 LDB: =============== DONE WITH MIGRATION ================ 74503.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74503.7 LDB: Largest compute 754 load 0.039917 is 13.4% of average load 0.298054 LDB: Average compute 0.010219 is 3.4% of average load 0.298054 LDB: TIME 74503.8 LOAD: AVG 0.298054 MAX 0.32775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74503.8 LOAD: AVG 0.298054 MAX 0.32775 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74503.8 LOAD: AVG 0.298054 MAX 0.313304 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74503.8 LDB: =============== DONE WITH MIGRATION ================ 74503.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49759000 -304.48 -179.496 -419.719 -179.496 -271.117 -438.388 -419.719 -438.388 -56.8446 GPRESSURE: 49759000 -268.243 -353.399 -304.879 -85.658 -264.244 -309.752 -147.166 -370.831 -49.6936 PRESSAVG: 49759000 76.4372 23.4834 -5.16556 23.4834 -50.6204 -59.7374 -5.16556 -59.7374 2.97742 GPRESSAVG: 49759000 75.5917 24.3913 -1.79186 22.6111 -50.3046 -61.118 -5.18368 -58.6847 3.64087 TIMING: 49759000 CPU: 74503.7, 0.00841782/step Wall: 74503.7, 0.00841782/step, 0.563526 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49759000 1879.5159 10291.2729 6933.3873 81.4800 -67718.2386 -744.7174 0.0000 0.0000 21806.0226 -27471.2774 308.1519 -49277.2999 -27305.2327 309.4149 -210.8138 -194.0602 310266.6769 9.5981 9.6426 PRESSURE: 49759500 607.113 -69.9487 -462.207 -69.9487 576.859 -217.744 -462.207 -217.744 -332.278 GPRESSURE: 49759500 462.041 -50.7434 -348.379 -90.9439 670.64 -194.788 -262.119 -207.083 -243.384 PRESSAVG: 49759500 76.9729 44.6944 4.95532 44.6944 -7.70497 -50.4467 4.95532 -50.4467 -9.113 GPRESSAVG: 49759500 78.5534 46.0058 6.35079 44.5484 -9.1167 -48.7322 5.54294 -52.1452 -7.44433 TIMING: 49759500 CPU: 74507.9, 0.0083777/step Wall: 74507.9, 0.0083777/step, 0.559677 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49759500 1854.3680 10361.2320 6919.6930 93.0622 -68228.3804 -334.3723 0.0000 0.0000 21919.8610 -27414.5366 309.7606 -49334.3976 -27248.1825 308.8694 283.8980 296.4324 310489.4698 20.0517 20.6641 WRITING COORDINATES TO DCD FILE AT STEP 49760000 WRITING COORDINATES TO RESTART FILE AT STEP 49760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49760000 -214.876 183.604 -58.7763 183.604 95.074 -235.369 -58.7763 -235.369 10.8136 GPRESSURE: 49760000 -207.72 53.6081 -135.612 44.1966 206.821 -103.938 92.4471 -75.6655 -39.2949 PRESSAVG: 49760000 38.0594 49.2241 -41.4457 49.2241 -86.2248 -20.3115 -41.4457 -20.3115 -1.43733 GPRESSAVG: 49760000 37.5755 47.9032 -44.032 50.6114 -86.7272 -20.88 -40.2728 -21.0086 -2.74251 TIMING: 49760000 CPU: 74512.1, 0.00838388/step Wall: 74512.1, 0.00838388/step, 0.558926 hours remaining, 3852.597656 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: 49760000 1916.1758 10385.0308 6958.3576 89.6706 -67622.2868 -742.3473 0.0000 0.0000 21893.2336 -27122.1658 309.3843 -49015.3994 -26951.6037 309.7630 -36.3294 -13.3980 311824.6202 -16.5343 -17.2981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49760000 LDB: ============= START OF LOAD BALANCING ============== 74516.8 LDB: ============== END OF LOAD BALANCING =============== 74516.8 LDB: =============== DONE WITH MIGRATION ================ 74516.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74517.2 LDB: Largest compute 2936 load 0.040832 is 13.7% of average load 0.297123 LDB: Average compute 0.010209 is 3.4% of average load 0.297123 LDB: TIME 74517.2 LOAD: AVG 0.297123 MAX 0.321437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74517.2 LOAD: AVG 0.297123 MAX 0.321437 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74517.2 LOAD: AVG 0.297123 MAX 0.313391 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74517.2 LDB: =============== DONE WITH MIGRATION ================ 74517.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49760500 -738.573 -264.974 74.6522 -264.974 225.571 -56.7119 74.6522 -56.7119 -271.752 GPRESSURE: 49760500 -563.667 -355.881 129.255 -372.179 61.8064 -78.7785 101.787 192.116 -178.056 PRESSAVG: 49760500 37.0702 37.5628 18.9285 37.5628 -64.8907 -8.51499 18.9285 -8.51499 23.7332 GPRESSAVG: 49760500 36.9818 36.9999 18.7773 38.0739 -65.3459 -9.71742 20.5026 -7.64691 23.5897 TIMING: 49760500 CPU: 74516.3, 0.00841649/step Wall: 74516.3, 0.00841649/step, 0.559931 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49760500 1895.4557 10381.7028 6914.1360 73.6539 -67801.0207 -633.0577 0.0000 0.0000 21777.2694 -27391.8607 307.7456 -49169.1301 -27226.2781 310.0830 -261.5847 -226.6390 311454.1144 -1.3624 -1.5915 PRESSURE: 49761000 511.131 -131.134 -558.049 -131.134 312.29 343.798 -558.049 343.798 -233.361 GPRESSURE: 49761000 367.482 -222.967 -515.401 -267.768 321.722 477.382 -549.159 305.675 23.6228 PRESSAVG: 49761000 -1.31274 -14.2596 13.3102 -14.2596 -31.6053 -2.50753 13.3102 -2.50753 29.458 GPRESSAVG: 49761000 -1.96844 -12.4789 13.4082 -13.1655 -31.4194 -1.6741 12.177 -2.01575 27.0265 TIMING: 49761000 CPU: 74520.5, 0.00832819/step Wall: 74520.5, 0.00832819/step, 0.552899 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49761000 1865.1515 10340.5090 6883.9980 83.0130 -67764.9934 -579.8528 0.0000 0.0000 21694.6328 -27477.5418 306.5778 -49172.1746 -27312.6428 308.2037 196.6869 237.6089 311282.7380 -1.1534 -2.1204 PRESSURE: 49761500 -206.895 -286.698 40.9541 -286.698 66.5414 42.2847 40.9541 42.2847 321.757 GPRESSURE: 49761500 -119.259 -354.29 -118.9 -242.497 -46.9623 95.4322 -80.2557 195.352 441.004 PRESSAVG: 49761500 44.0072 -13.3694 10.8502 -13.3694 -49.6407 38.9414 10.8502 38.9414 16.7801 GPRESSAVG: 49761500 43.0775 -14.7949 10.7376 -12.008 -48.4652 37.8685 12.164 38.2047 17.0069 TIMING: 49761500 CPU: 74524.6, 0.00833368/step Wall: 74524.6, 0.00833368/step, 0.552106 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49761500 1814.3364 10305.0451 6903.7765 98.0034 -67923.3929 -650.0193 0.0000 0.0000 22031.8211 -27420.4297 311.3428 -49452.2508 -27244.5746 309.8579 60.4678 91.5943 310708.2114 3.7155 3.8731 LDB: ============= START OF LOAD BALANCING ============== 74530.2 LDB: ============== END OF LOAD BALANCING =============== 74530.2 LDB: =============== DONE WITH MIGRATION ================ 74530.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74530.5 LDB: Largest compute 134 load 0.039131 is 13.2% of average load 0.297109 LDB: Average compute 0.010182 is 3.4% of average load 0.297109 LDB: TIME 74530.5 LOAD: AVG 0.297109 MAX 0.323468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74530.5 LOAD: AVG 0.297109 MAX 0.323468 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74530.5 LOAD: AVG 0.297109 MAX 0.313369 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74530.5 LDB: =============== DONE WITH MIGRATION ================ 74530.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49762000 -41.2014 -129.152 -317.549 -129.152 -551.68 516.307 -317.549 516.307 -14.1309 GPRESSURE: 49762000 -17.5302 -102.632 -127.322 -116.057 -591.482 355.531 -189.377 472.683 53.7245 PRESSAVG: 49762000 -10.338 31.9605 -9.77234 31.9605 -17.5488 34.7835 -9.77234 34.7835 -16.4768 GPRESSAVG: 49762000 -12.2162 31.2412 -9.41629 30.5325 -16.6189 33.5361 -9.11579 32.3177 -16.2176 TIMING: 49762000 CPU: 74528.8, 0.008395/step Wall: 74528.8, 0.008395/step, 0.555003 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49762000 1887.2681 10153.8946 6923.0218 89.9395 -67829.5081 -569.0876 0.0000 0.0000 21844.5723 -27499.8994 308.6967 -49344.4717 -27327.6145 308.4635 -202.3373 -185.0959 311689.8874 -14.7879 -15.0176 PRESSURE: 49762500 -50.5814 -97.2591 399.734 -97.2591 -158.162 213.768 399.734 213.768 69.0992 GPRESSURE: 49762500 48.6111 -159.374 232.827 -156.313 -250.539 219.606 549.356 26.0829 114.505 PRESSAVG: 49762500 71.5577 42.7583 10.9516 42.7583 -81.6577 32.3211 10.9516 32.3211 9.23326 GPRESSAVG: 49762500 71.5984 42.7645 8.10491 42.5229 -81.0723 32.3306 10.5473 31.6342 11.1188 TIMING: 49762500 CPU: 74533, 0.00836499/step Wall: 74533, 0.00836499/step, 0.551857 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49762500 1919.2040 10333.8392 6943.4690 90.2014 -67532.9529 -692.0557 0.0000 0.0000 21823.6153 -27114.6798 308.4005 -48938.2951 -26936.7661 308.4887 -46.5481 -29.1408 311779.3825 -0.2889 0.5483 PRESSURE: 49763000 902.654 -277.313 -31.9907 -277.313 333.274 85.6825 -31.9907 85.6825 375.843 GPRESSURE: 49763000 832.192 -308.436 -91.1927 -225.686 487.393 69.6568 96.3769 136.639 344.768 PRESSAVG: 49763000 80.2492 -9.87356 68.4121 -9.87356 -54.3285 34.5708 68.4121 34.5708 23.6183 GPRESSAVG: 49763000 81.2519 -10.5166 68.6789 -11.6714 -52.5791 34.0962 69.943 33.9703 23.1213 TIMING: 49763000 CPU: 74537.2, 0.00840594/step Wall: 74537.2, 0.00840594/step, 0.553391 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49763000 1866.5246 10360.8491 6911.7808 77.2650 -67827.6006 -315.9400 0.0000 0.0000 22032.5589 -26894.5621 311.3532 -48927.1210 -26718.2301 310.5370 537.2570 554.7846 311505.7393 16.5130 17.2647 PRESSURE: 49763500 415.89 -145.801 -111.658 -145.801 489.297 -248.021 -111.658 -248.021 1004.72 GPRESSURE: 49763500 552.65 -120.951 -106.514 -3.36292 442.65 -280.899 -167.858 -210.028 992.464 PRESSAVG: 49763500 77.6334 -16.8746 -21.5853 -16.8746 -80.1181 -26.7738 -21.5853 -26.7738 1.46589 GPRESSAVG: 49763500 78.9982 -18.538 -21.5815 -17.849 -80.6098 -27.0615 -20.2472 -24.058 0.377643 TIMING: 49763500 CPU: 74541.4, 0.00838968/step Wall: 74541.4, 0.00838968/step, 0.551155 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49763500 1788.6310 10318.1818 6883.8324 92.8141 -67430.9110 -637.0371 0.0000 0.0000 22002.4273 -26982.0616 310.9274 -48984.4888 -26803.0268 310.7406 636.6350 662.5879 310734.6576 -0.3396 -0.4113 LDB: ============= START OF LOAD BALANCING ============== 74543.6 LDB: ============== END OF LOAD BALANCING =============== 74543.6 LDB: =============== DONE WITH MIGRATION ================ 74543.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74544 LDB: Largest compute 144 load 0.039404 is 13.3% of average load 0.297037 LDB: Average compute 0.010215 is 3.4% of average load 0.297037 LDB: TIME 74544 LOAD: AVG 0.297037 MAX 0.318999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74544 LOAD: AVG 0.297037 MAX 0.318999 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74544 LOAD: AVG 0.297037 MAX 0.313075 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74544 LDB: =============== DONE WITH MIGRATION ================ 74544 Info: useSync: 1 useProxySync: 0 PRESSURE: 49764000 -297.137 -150.475 -87.1738 -150.475 471.108 -285.056 -87.1738 -285.056 -349.572 GPRESSURE: 49764000 -307.896 -185.261 93.1616 -56.7157 575.904 -315.974 -267.426 -417.263 -383.743 PRESSAVG: 49764000 54.2858 7.11019 24.8882 7.11019 -27.8629 -14.7774 24.8882 -14.7774 5.01923 GPRESSAVG: 49764000 54.3729 7.85385 24.8922 8.13817 -29.3316 -13.7054 24.9428 -17.0706 3.35486 TIMING: 49764000 CPU: 74545.6, 0.00838936/step Wall: 74545.6, 0.00838936/step, 0.549969 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49764000 1867.0210 10377.7352 6924.3006 93.8261 -67489.7039 -679.8640 0.0000 0.0000 21970.1300 -26936.5551 310.4710 -48906.6851 -26759.3767 311.2933 -58.5336 -38.5784 310148.1166 10.4807 9.4654 PRESSURE: 49764500 98.6566 -123.7 -307.374 -123.7 -157.304 213.518 -307.374 213.518 -314.444 GPRESSURE: 49764500 66.1535 -195.29 -166.319 -36.5543 -158.663 287.987 -300.878 177.849 -249.234 PRESSAVG: 49764500 61.0745 29.6367 -10.6201 29.6367 -77.1848 1.90852 -10.6201 1.90852 6.92828 GPRESSAVG: 49764500 61.7324 31.164 -9.32636 29.3706 -78.8701 2.89083 -11.4263 3.85476 5.78373 TIMING: 49764500 CPU: 74549.8, 0.00842787/step Wall: 74549.8, 0.00842787/step, 0.551323 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49764500 1890.5004 10392.3036 6879.7968 70.6373 -67545.3325 -621.9771 0.0000 0.0000 21959.9078 -26974.1638 310.3265 -48934.0716 -26801.3721 310.9381 -124.3641 -113.9146 312202.3158 -3.0607 -3.7846 WRITING COORDINATES TO DCD FILE AT STEP 49765000 WRITING COORDINATES TO RESTART FILE AT STEP 49765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49765000 24.6307 107.725 446.071 107.725 -104.94 -107.255 446.071 -107.255 5.08411 GPRESSURE: 49765000 -3.01272 96.4184 336.849 -93.3914 -33.2102 -138.284 493.37 -73.6578 45.6196 PRESSAVG: 49765000 25.0425 41.0003 -0.772268 41.0003 -72.1122 18.8404 -0.772268 18.8404 -33.3828 GPRESSAVG: 49765000 25.4936 40.018 -0.82743 37.6982 -70.407 17.3338 -0.569987 17.6879 -32.3526 TIMING: 49765000 CPU: 74554, 0.00842273/step Wall: 74554, 0.00842273/step, 0.549817 hours remaining, 3852.597656 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: 49765000 1976.8847 10324.0073 6973.8853 87.1337 -67618.8085 -612.3060 0.0000 0.0000 21937.4126 -26931.7910 310.0087 -48869.2036 -26766.2492 310.3312 -25.0749 3.1322 311215.8699 -26.8175 -25.7553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49765000 LDB: ============= START OF LOAD BALANCING ============== 74557.1 LDB: ============== END OF LOAD BALANCING =============== 74557.1 LDB: =============== DONE WITH MIGRATION ================ 74557.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74557.4 LDB: Largest compute 1910 load 0.037427 is 12.6% of average load 0.296391 LDB: Average compute 0.010167 is 3.4% of average load 0.296391 LDB: TIME 74557.4 LOAD: AVG 0.296391 MAX 0.317297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74557.4 LOAD: AVG 0.296391 MAX 0.317297 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74557.4 LOAD: AVG 0.296391 MAX 0.312622 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74557.4 LDB: =============== DONE WITH MIGRATION ================ 74557.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49765500 288.775 -270.597 -61.7214 -270.597 -193.316 156.38 -61.7214 156.38 335.427 GPRESSURE: 49765500 248.803 -235.588 -106.517 -215.241 36.7901 73.1452 99.8687 214.232 240.373 PRESSAVG: 49765500 88.3488 46.4274 39.0087 46.4274 -98.7448 -89.1113 39.0087 -89.1113 5.2623 GPRESSAVG: 49765500 89.6794 47.414 38.9904 47.3793 -99.1258 -87.2108 39.321 -89.0525 3.96306 TIMING: 49765500 CPU: 74558.2, 0.00844191/step Wall: 74558.2, 0.00844191/step, 0.549896 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49765500 1825.0583 10248.2827 6874.6950 83.5479 -67525.2366 -401.9233 0.0000 0.0000 21894.4145 -27001.1614 309.4010 -48895.5759 -26818.8197 309.9213 143.6290 175.3221 312202.7036 -1.7112 -1.8278 PRESSURE: 49766000 -204.483 -74.6843 -253.944 -74.6843 -61.0964 -184.887 -253.944 -184.887 191.347 GPRESSURE: 49766000 -151.58 -290.334 -91.1953 117.203 19.1173 -297.876 -244.937 -94.7603 160.389 PRESSAVG: 49766000 133.854 -22.136 -9.62204 -22.136 -102.644 13.19 -9.62204 13.19 -25.8551 GPRESSAVG: 49766000 133.791 -21.6415 -9.89344 -22.3923 -103.628 12.0049 -9.99982 13.4888 -25.6763 TIMING: 49766000 CPU: 74562.4, 0.00840101/step Wall: 74562.4, 0.00840101/step, 0.546065 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49766000 1888.9408 10291.3822 6915.6309 89.9048 -67639.4103 -672.4249 0.0000 0.0000 21888.8657 -27237.1107 309.3226 -49125.9764 -27056.3047 309.7847 -24.7441 9.3086 311844.4418 1.7853 1.4955 PRESSURE: 49766500 850.618 -294.06 -185.528 -294.06 353.012 353.303 -185.528 353.303 163.803 GPRESSURE: 49766500 779.318 -162.73 -246.978 -443.338 307.798 191.084 -79.2926 425.429 264.281 PRESSAVG: 49766500 82.4527 9.4595 -72.6304 9.4595 -32.1579 -46.7465 -72.6304 -46.7465 -11.9917 GPRESSAVG: 49766500 81.184 8.68448 -73.7222 9.77404 -29.41 -43.5315 -73.0134 -46.1654 -12.3945 TIMING: 49766500 CPU: 74566.6, 0.00839209/step Wall: 74566.6, 0.00839209/step, 0.544321 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49766500 1881.3254 10396.7147 6956.9939 80.9140 -67998.5921 -381.4263 0.0000 0.0000 22000.1940 -27063.8765 310.8958 -49064.0704 -26897.1086 310.3629 455.8110 450.4655 311669.1679 12.7677 13.1265 LDB: ============= START OF LOAD BALANCING ============== 74570.5 LDB: ============== END OF LOAD BALANCING =============== 74570.5 LDB: =============== DONE WITH MIGRATION ================ 74570.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74570.9 LDB: Largest compute 754 load 0.041162 is 13.8% of average load 0.297581 LDB: Average compute 0.010222 is 3.4% of average load 0.297581 LDB: TIME 74570.9 LOAD: AVG 0.297581 MAX 0.322352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74570.9 LOAD: AVG 0.297581 MAX 0.322352 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74570.9 LOAD: AVG 0.297581 MAX 0.313783 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74570.9 LDB: =============== DONE WITH MIGRATION ================ 74570.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49767000 463.701 -45.3024 37.1607 -45.3024 291.342 -43.4658 37.1607 -43.4658 -8.42013 GPRESSURE: 49767000 566.281 -127.348 -1.16491 -92.688 138.867 36.1886 42.819 -33.9928 111.579 PRESSAVG: 49767000 83.2783 35.8263 -32.0256 35.8263 -34.6328 21.5321 -32.0256 21.5321 8.84149 GPRESSAVG: 49767000 82.7929 36.4647 -31.2096 33.9779 -36.2477 19.7163 -30.379 20.2246 6.57679 TIMING: 49767000 CPU: 74570.9, 0.00845006/step Wall: 74570.9, 0.00845006/step, 0.546907 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49767000 1877.7340 10454.8437 6924.6875 93.4211 -67505.0674 -650.6311 0.0000 0.0000 21861.5038 -26943.5084 308.9359 -48805.0122 -26777.4888 311.6017 248.8745 272.2424 311021.3509 19.1623 17.7073 PRESSURE: 49767500 269.762 22.27 54.1919 22.27 564.423 238.155 54.1919 238.155 658.625 GPRESSURE: 49767500 336.533 109.98 17.0429 126.921 497.397 203.292 167.855 150.217 685.028 PRESSAVG: 49767500 62.7633 -25.5028 -28.1454 -25.5028 -8.85355 -11.4462 -28.1454 -11.4462 29.6593 GPRESSAVG: 49767500 64.6174 -24.2874 -27.1441 -24.1674 -9.11215 -12.2395 -29.5766 -10.5875 31.4232 TIMING: 49767500 CPU: 74575.1, 0.00843687/step Wall: 74575.1, 0.00843687/step, 0.544881 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49767500 1902.0506 10339.1959 6827.4365 85.1189 -67937.8722 -386.7172 0.0000 0.0000 22236.0983 -26934.6892 314.2295 -49170.7875 -26758.0196 312.4791 497.6031 506.3192 311228.0512 27.8564 28.9762 PRESSURE: 49768000 139.991 162.058 23.2131 162.058 -185.37 133.336 23.2131 133.336 24.8267 GPRESSURE: 49768000 231.122 109.667 38.0283 71.1413 -36.3498 170.169 35.0388 40.0001 -177.798 PRESSAVG: 49768000 51.6432 45.4 54.3115 45.4 -33.3835 0.0125519 54.3115 0.0125518 -10.3137 GPRESSAVG: 49768000 52.8753 45.885 54.4891 47.2461 -33.1492 -0.241348 55.4191 1.37828 -10.4177 TIMING: 49768000 CPU: 74579.3, 0.00840926/step Wall: 74579.3, 0.00840926/step, 0.54193 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49768000 1936.2216 10506.3026 6874.4685 91.5099 -67661.5333 -623.4693 0.0000 0.0000 22133.8056 -26742.6945 312.7840 -48876.5001 -26567.8215 311.7949 -6.8510 5.6580 312024.5137 2.6487 3.1028 LDB: ============= START OF LOAD BALANCING ============== 74584 LDB: ============== END OF LOAD BALANCING =============== 74584 LDB: =============== DONE WITH MIGRATION ================ 74584 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74584.4 LDB: Largest compute 754 load 0.039891 is 13.4% of average load 0.297820 LDB: Average compute 0.010188 is 3.4% of average load 0.297820 LDB: TIME 74584.4 LOAD: AVG 0.29782 MAX 0.315842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74584.4 LOAD: AVG 0.29782 MAX 0.315842 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74584.4 LOAD: AVG 0.29782 MAX 0.314107 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74584.4 LDB: =============== DONE WITH MIGRATION ================ 74584.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49768500 -358.985 -49.5812 62.9296 -49.5812 324.347 -204.682 62.9296 -204.682 -298.185 GPRESSURE: 49768500 -323.75 49.4074 -33.1722 29.2515 223.067 -280.3 51.0783 -169.229 -253.151 PRESSAVG: 49768500 6.47716 -8.58257 -60.5663 -8.58257 -73.9055 11.761 -60.5663 11.761 -12.4562 GPRESSAVG: 49768500 5.40464 -6.80619 -60.3589 -8.81517 -71.8212 13.8495 -62.0608 12.9693 -13.3172 TIMING: 49768500 CPU: 74583.5, 0.00837133/step Wall: 74583.5, 0.00837133/step, 0.538323 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49768500 1910.0295 10420.7095 6881.6375 72.5054 -67558.0287 -711.7256 0.0000 0.0000 22215.1060 -26769.7663 313.9329 -48984.8723 -26583.6456 312.4455 -110.9410 -117.9446 311769.4710 -26.6282 -26.5779 PRESSURE: 49769000 162.814 -114.516 -244.143 -114.516 341.15 92.9239 -244.143 92.9239 46.1447 GPRESSURE: 49769000 403.604 -27.3397 -155.342 -85.4335 209.886 122.747 -217.493 -18.9471 36.9515 PRESSAVG: 49769000 -86.8668 2.15385 -24.6957 2.15385 41.7077 -7.13027 -24.6957 -7.13027 -12.9069 GPRESSAVG: 49769000 -87.0311 -0.69092 -23.2225 5.07909 42.3362 -7.39702 -25.6705 -8.6163 -12.172 TIMING: 49769000 CPU: 74587.7, 0.00843364/step Wall: 74587.7, 0.00843364/step, 0.541158 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49769000 1868.9108 10375.2119 6884.6570 82.2896 -67845.1391 -480.8373 0.0000 0.0000 21775.9812 -27338.9259 307.7274 -49114.9071 -27160.2120 311.1183 183.3696 216.8136 311893.5472 -19.3553 -18.9556 PRESSURE: 49769500 -550.734 -220.485 76.1578 -220.485 167.898 -230.952 76.1578 -230.952 55.8553 GPRESSURE: 49769500 -363.365 -102.378 202.477 -179.202 0.986282 -31.2486 37.1083 -363.679 94.6803 PRESSAVG: 49769500 -45.7322 -11.9901 1.07385 -11.9901 -62.1821 32.8064 1.07385 32.8064 7.21092 GPRESSAVG: 49769500 -45.7906 -12.2634 2.14184 -12.183 -61.1477 33.0117 0.696974 34.9701 6.6702 TIMING: 49769500 CPU: 74591.9, 0.0084105/step Wall: 74591.9, 0.0084105/step, 0.538506 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49769500 1851.3176 10425.3870 6861.7382 77.4739 -67794.6088 -524.8792 0.0000 0.0000 21921.3976 -27182.1738 309.7823 -49103.5713 -27013.2484 309.4744 -108.9934 -89.2328 311265.6864 -33.5678 -33.4227 LDB: ============= START OF LOAD BALANCING ============== 74597.5 LDB: ============== END OF LOAD BALANCING =============== 74597.5 LDB: =============== DONE WITH MIGRATION ================ 74597.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74597.8 LDB: Largest compute 754 load 0.041635 is 14.0% of average load 0.297581 LDB: Average compute 0.010244 is 3.4% of average load 0.297581 LDB: TIME 74597.8 LOAD: AVG 0.297581 MAX 0.320554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74597.8 LOAD: AVG 0.297581 MAX 0.320554 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74597.8 LOAD: AVG 0.297581 MAX 0.313687 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74597.8 LDB: =============== DONE WITH MIGRATION ================ 74597.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49770000 WRITING COORDINATES TO RESTART FILE AT STEP 49770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49770000 57.0471 -20.1685 346.488 -20.1685 73.9688 130.586 346.488 130.586 499.329 GPRESSURE: 49770000 61.4024 -84.352 284.405 -4.01081 174.06 219.513 281.781 184.692 479.768 PRESSAVG: 49770000 23.9789 -13.2061 -55.2194 -13.2061 -73.9118 -5.73465 -55.2194 -5.73465 -16.3075 GPRESSAVG: 49770000 22.2394 -14.9029 -55.7921 -13.6865 -72.8303 -7.30016 -54.4146 -5.73766 -16.5338 TIMING: 49770000 CPU: 74596.1, 0.00846961/step Wall: 74596.1, 0.00846961/step, 0.541114 hours remaining, 3852.597656 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: 49770000 1858.9899 10362.4033 6922.6970 84.0021 -67481.9344 -804.4420 0.0000 0.0000 21910.2408 -27148.0433 309.6247 -49058.2841 -26977.7819 309.7679 210.1150 238.4101 310470.5440 -22.0801 -22.3749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49770000 PRESSURE: 49770500 217.974 208.87 67.6191 208.87 228.387 -68.367 67.6191 -68.367 31.0672 GPRESSURE: 49770500 160.216 117.482 93.7332 167.382 355.963 -115.556 -55.489 -99.2202 31.3166 PRESSAVG: 49770500 -3.28648 -60.5733 24.3546 -60.5733 -27.1432 -9.66958 24.3546 -9.66958 -16.1347 GPRESSAVG: 49770500 -2.43083 -61.8661 23.9355 -59.0513 -27.384 -9.97608 22.1663 -8.3022 -14.138 TIMING: 49770500 CPU: 74600.3, 0.00842552/step Wall: 74600.3, 0.00842552/step, 0.537127 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49770500 1854.9826 10377.3431 6936.5408 85.8444 -67665.7769 -692.1300 0.0000 0.0000 21973.9205 -27129.2755 310.5246 -49103.1959 -26960.5952 311.1078 159.1427 182.4983 311074.4244 -15.5215 -14.6509 PRESSURE: 49771000 92.6201 -79.0893 -312.809 -79.0893 313.911 -191.067 -312.809 -191.067 59.0608 GPRESSURE: 49771000 93.4641 -180.055 -261.029 -97.88 344.957 -414.814 -119.248 -141.528 18.2333 PRESSAVG: 49771000 55.6577 -28.4953 -46.1241 -28.4953 -32.9674 -22.5145 -46.1241 -22.5145 0.728139 GPRESSAVG: 49771000 55.7179 -28.885 -48.904 -26.8885 -33.4285 -24.1208 -46.5912 -22.4813 1.09915 TIMING: 49771000 CPU: 74604.5, 0.00836775/step Wall: 74604.5, 0.00836775/step, 0.532282 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49771000 1905.0987 10406.2255 6871.2825 82.1943 -67894.7887 -477.7659 0.0000 0.0000 21864.3481 -27243.4056 308.9761 -49107.7537 -27076.3495 310.5604 155.1973 152.2181 310527.1338 7.8062 7.7962 PRESSURE: 49771500 106.343 -379.18 -78.0738 -379.18 584.756 216.301 -78.0738 216.301 -48.2629 GPRESSURE: 49771500 119.914 -165.224 86.7284 -277.753 595.493 178.808 -195.978 225.229 -81.3427 PRESSAVG: 49771500 44.9123 12.9866 -25.3744 12.9866 -31.4673 -12.8696 -25.3744 -12.8696 31.3853 GPRESSAVG: 49771500 45.2404 14.3631 -24.3301 13.8309 -32.9163 -12.0536 -26.3601 -15.0416 31.7452 TIMING: 49771500 CPU: 74608.7, 0.00842244/step Wall: 74608.7, 0.00842244/step, 0.534591 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49771500 1857.0302 10444.0482 6896.9375 84.0751 -67857.2979 -674.8444 0.0000 0.0000 22048.8900 -27201.1613 311.5840 -49250.0513 -27026.1319 310.4399 214.2788 211.3545 309809.1176 14.9434 14.6898 LDB: ============= START OF LOAD BALANCING ============== 74611 LDB: ============== END OF LOAD BALANCING =============== 74611 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74611 LDB: ============= START OF LOAD BALANCING ============== 74611.3 LDB: Largest compute 754 load 0.043598 is 14.6% of average load 0.297935 LDB: Average compute 0.010246 is 3.4% of average load 0.297935 LDB: TIME 74611.3 LOAD: AVG 0.297935 MAX 0.321415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74611.3 LOAD: AVG 0.297935 MAX 0.321415 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74611.3 LOAD: AVG 0.297935 MAX 0.314061 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74611.3 LDB: =============== DONE WITH MIGRATION ================ 74611.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49772000 -613.088 -13.181 -180.268 -13.181 18.6097 -85.2989 -180.268 -85.2989 -134.986 GPRESSURE: 49772000 -495.898 142.225 -85.368 -98.0837 20.6345 -179.775 -117.357 -270.397 -216.692 PRESSAVG: 49772000 -91.2777 58.9331 -22.4166 58.9331 53.8437 -47.3701 -22.4166 -47.3701 5.44479 GPRESSAVG: 49772000 -90.1602 59.2838 -22.1069 56.7112 54.393 -46.5403 -23.3335 -48.686 5.82823 TIMING: 49772000 CPU: 74613, 0.00846154/step Wall: 74613, 0.00846154/step, 0.535898 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49772000 1925.3832 10259.5614 6849.7494 84.0872 -67525.6918 -831.7061 0.0000 0.0000 21984.5447 -27254.0721 310.6747 -49238.6168 -27072.5677 310.3187 -243.1546 -230.6518 311599.3779 -10.6631 -9.9797 PRESSURE: 49772500 204.625 70.0359 29.8358 70.0359 -92.1034 21.8403 29.8358 21.8403 -307.757 GPRESSURE: 49772500 202.37 139.495 41.2745 149.499 -93.2929 129.288 -306.631 -24.3548 -264.091 PRESSAVG: 49772500 7.03209 59.1288 64.9032 59.1288 -19.3297 -33.524 64.9032 -33.524 0.854533 GPRESSAVG: 49772500 5.81428 56.3282 63.2416 59.4783 -18.5167 -34.4374 65.8846 -35.7943 2.6745 TIMING: 49772500 CPU: 74617.2, 0.00840054/step Wall: 74617.2, 0.00840054/step, 0.530867 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49772500 1822.9735 10263.9655 6878.2144 93.1965 -67734.7602 -657.6059 0.0000 0.0000 21906.3633 -27427.6528 309.5699 -49334.0161 -27259.8147 309.9663 -65.0784 -51.6714 311131.7464 -3.8144 -3.3426 PRESSURE: 49773000 -72.5522 -183.573 231.856 -183.573 -547.591 -96.3006 231.856 -96.3006 164.69 GPRESSURE: 49773000 138.609 16.1282 182.37 -67.9413 -452.86 -251.761 260.623 20.2565 -30.2441 PRESSAVG: 49773000 64.6855 29.9581 16.7302 29.9581 -62.0925 -32.6055 16.7302 -32.6055 -4.86409 GPRESSAVG: 49773000 64.8877 29.978 15.3803 28.9449 -63.02 -33.9616 16.5933 -30.8191 -4.60018 TIMING: 49773000 CPU: 74621.4, 0.00838424/step Wall: 74621.4, 0.00838424/step, 0.528673 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49773000 1850.5183 10357.3469 6817.2111 74.6211 -67833.4634 -539.7760 0.0000 0.0000 22004.7780 -27268.7640 310.9606 -49273.5420 -27101.9936 310.3733 -151.8179 -114.8318 311758.1387 -0.7570 -0.9108 LDB: ============= START OF LOAD BALANCING ============== 74624.4 LDB: ============== END OF LOAD BALANCING =============== 74624.4 LDB: =============== DONE WITH MIGRATION ================ 74624.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74624.8 LDB: Largest compute 94 load 0.039152 is 13.2% of average load 0.296638 LDB: Average compute 0.010177 is 3.4% of average load 0.296638 LDB: TIME 74624.8 LOAD: AVG 0.296638 MAX 0.321239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74624.8 LOAD: AVG 0.296638 MAX 0.321239 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74624.8 LOAD: AVG 0.296638 MAX 0.312794 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74624.8 LDB: =============== DONE WITH MIGRATION ================ 74624.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49773500 -132.735 -158.832 334.668 -158.832 38.5513 10.5851 334.668 10.5851 -556.978 GPRESSURE: 49773500 -61.6321 87.025 359.694 -114.94 -101.432 -92.7063 71.3321 97.205 -375.119 PRESSAVG: 49773500 1.86145 23.4553 -12.4477 23.4553 -54.7018 -15.5437 -12.4477 -15.5437 1.62082 GPRESSAVG: 49773500 1.09955 25.8083 -12.9985 23.5162 -55.8261 -14.2395 -13.6398 -17.2581 1.91617 TIMING: 49773500 CPU: 74625.5, 0.00838204/step Wall: 74625.5, 0.00838204/step, 0.52737 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49773500 1825.5474 10356.2273 6883.5740 68.1746 -67831.7396 -613.1488 0.0000 0.0000 22056.3184 -27255.0468 311.6890 -49311.3652 -27071.2658 310.5311 -217.0538 -179.3942 312344.1658 -17.0732 -17.6035 PRESSURE: 49774000 -147.443 -424.4 -57.3895 -424.4 590.201 198.939 -57.3895 198.939 -259.433 GPRESSURE: 49774000 -265.376 -255.284 -111.949 -420.597 666.612 201.397 -204.51 -11.6969 -184.92 PRESSAVG: 49774000 83.6316 29.4812 -9.41925 29.4812 -34.5584 -10.6701 -9.41925 -10.6701 10.8821 GPRESSAVG: 49774000 84.4665 29.8266 -10.0494 28.1208 -35.7841 -10.9466 -6.78467 -11.8878 12.8224 TIMING: 49774000 CPU: 74629.7, 0.00834514/step Wall: 74629.7, 0.00834514/step, 0.523889 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49774000 1918.1218 10341.8924 6882.5124 89.1154 -67799.0185 -547.6143 0.0000 0.0000 22030.5562 -27084.4347 311.3249 -49114.9909 -26920.3108 310.4114 61.1082 72.1052 311889.1232 19.9851 20.5016 PRESSURE: 49774500 63.5281 -44.5573 -325.178 -44.5573 -175.295 -225.622 -325.178 -225.622 -403.89 GPRESSURE: 49774500 -36.3242 -111.563 -251.633 -62.9868 48.9749 -475.84 -332.415 -188.845 -508.146 PRESSAVG: 49774500 7.67228 -15.1592 -0.0898467 -15.1592 2.55256 -92.9526 -0.0898466 -92.9526 23.906 GPRESSAVG: 49774500 7.94833 -15.669 2.87406 -13.0496 2.54684 -94.7202 -1.49981 -93.0851 22.7328 TIMING: 49774500 CPU: 74633.9, 0.00840159/step Wall: 74633.9, 0.00840159/step, 0.526266 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49774500 1857.7870 10326.1972 6868.8602 82.8969 -67524.5278 -728.3286 0.0000 0.0000 21909.5501 -27207.5650 309.6149 -49117.1151 -27029.5573 310.0212 -171.8857 -165.1649 313200.4428 11.3769 11.0760 LDB: ============= START OF LOAD BALANCING ============== 74637.8 LDB: ============== END OF LOAD BALANCING =============== 74637.8 LDB: =============== DONE WITH MIGRATION ================ 74637.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74638.2 LDB: Largest compute 754 load 0.040980 is 13.8% of average load 0.296765 LDB: Average compute 0.010205 is 3.4% of average load 0.296765 LDB: TIME 74638.2 LOAD: AVG 0.296765 MAX 0.318363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74638.2 LOAD: AVG 0.296765 MAX 0.318363 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74638.2 LOAD: AVG 0.296765 MAX 0.312691 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74638.2 LDB: =============== DONE WITH MIGRATION ================ 74638.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49775000 WRITING COORDINATES TO RESTART FILE AT STEP 49775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49775000 160.769 -87.6905 -45.7344 -87.6905 -145.779 458.255 -45.7344 458.255 264.15 GPRESSURE: 49775000 194.52 29.2695 -207.895 -4.21421 -186.9 388.209 2.44321 360.229 232.824 PRESSAVG: 49775000 -46.7865 40.4673 -46.6682 40.4673 47.9257 -0.343671 -46.6682 -0.343671 -16.8025 GPRESSAVG: 49775000 -45.5424 41.3282 -48.6054 39.6627 45.7757 1.56347 -44.0996 -1.20185 -15.9763 TIMING: 49775000 CPU: 74638.1, 0.00838536/step Wall: 74638.1, 0.00838537/step, 0.524085 hours remaining, 3852.597656 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: 49775000 1865.8404 10327.8801 6888.8242 75.9249 -67866.9863 -579.1083 0.0000 0.0000 21940.0337 -27347.5912 310.0457 -49287.6250 -27186.4603 309.1001 93.0466 80.1479 311675.6082 -5.2211 -5.2477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49775000 PRESSURE: 49775500 -219.457 -35.2925 -201.279 -35.2925 -515.145 321.667 -201.279 321.667 -281.55 GPRESSURE: 49775500 -240.142 -10.7024 -132.719 -126.497 -401.752 248.667 -357.975 470.024 -337.801 PRESSAVG: 49775500 -30.6853 51.6507 6.07915 51.6507 49.017 -14.2069 6.07915 -14.2069 -22.2208 GPRESSAVG: 49775500 -29.538 52.3892 7.08126 50.4505 50.9468 -13.5592 5.23138 -14.6477 -22.6414 TIMING: 49775500 CPU: 74642.3, 0.00834673/step Wall: 74642.3, 0.00834673/step, 0.520511 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49775500 1853.6816 10372.5491 6856.5873 83.7921 -67772.3617 -655.2577 0.0000 0.0000 21990.2140 -27270.7954 310.7548 -49261.0093 -27083.5750 309.5942 -338.7174 -326.5651 311007.7520 -1.2963 -0.4109 PRESSURE: 49776000 -180.693 229.102 -231.444 229.102 -529.673 -207.605 -231.444 -207.605 -111.918 GPRESSURE: 49776000 -335.413 169.011 -255.414 302.142 -312.136 -230.226 -440.318 -334.911 -79.8304 PRESSAVG: 49776000 52.5637 13.6494 14.7433 13.6494 -11.3896 26.5096 14.7433 26.5096 -17.3648 GPRESSAVG: 49776000 54.0725 14.8854 16.5177 15.7183 -9.33111 26.8997 16.8628 24.6596 -16.7357 TIMING: 49776000 CPU: 74646.5, 0.00834972/step Wall: 74646.5, 0.00834971/step, 0.519538 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49776000 1896.9624 10431.7717 6906.7847 83.7344 -67507.9057 -778.3730 0.0000 0.0000 21968.2219 -26998.8036 310.4440 -48967.0255 -26822.3251 310.5559 -274.0946 -242.4598 312037.5934 7.9364 9.3352 LDB: ============= START OF LOAD BALANCING ============== 74651.2 LDB: ============== END OF LOAD BALANCING =============== 74651.2 LDB: =============== DONE WITH MIGRATION ================ 74651.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74651.5 LDB: Largest compute 754 load 0.038340 is 12.9% of average load 0.296401 LDB: Average compute 0.010165 is 3.4% of average load 0.296401 LDB: TIME 74651.5 LOAD: AVG 0.296401 MAX 0.315112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74651.5 LOAD: AVG 0.296401 MAX 0.315112 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74651.5 LOAD: AVG 0.296401 MAX 0.312437 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74651.5 LDB: =============== DONE WITH MIGRATION ================ 74651.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49776500 -3.83227 -87.1611 80.5966 -87.1611 -656.894 146.04 80.5966 146.04 -240.67 GPRESSURE: 49776500 132.119 -267.681 8.35143 27.6003 -744.943 164.681 84.7867 79.898 -209.135 PRESSAVG: 49776500 -2.56776 12.532 -1.19065 12.532 -52.2 13.576 -1.19065 13.576 -17.1345 GPRESSAVG: 49776500 -2.20627 11.7558 -2.36374 14.052 -51.2628 13.5488 -0.432391 14.0644 -15.4329 TIMING: 49776500 CPU: 74650.7, 0.00838027/step Wall: 74650.7, 0.00838027/step, 0.520275 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49776500 1888.6561 10337.3566 6914.2544 79.5388 -67892.9876 -495.9498 0.0000 0.0000 21955.2954 -27213.8362 310.2614 -49169.1315 -27043.1503 310.5897 -300.4654 -273.9866 311611.3859 -23.9674 -22.9673 PRESSURE: 49777000 519.983 -169.331 -263.559 -169.331 -27.4415 -22.1547 -263.559 -22.1547 357.717 GPRESSURE: 49777000 561.386 -236.728 -241.995 -211.788 22.2872 -46.3445 -366.491 -38.4502 339.294 PRESSAVG: 49777000 4.56982 -34.7089 -38.4749 -34.7089 -33.7514 5.96386 -38.4749 5.96386 1.25069 GPRESSAVG: 49777000 3.55803 -33.5296 -39.6373 -34.3828 -33.7429 6.09234 -39.6196 7.61462 0.77173 TIMING: 49777000 CPU: 74654.8, 0.00838235/step Wall: 74654.8, 0.00838235/step, 0.51924 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49777000 1855.7425 10210.0158 6905.2416 84.7642 -67576.8739 -630.8140 0.0000 0.0000 21851.2906 -27300.6332 308.7916 -49151.9238 -27128.3610 310.0756 283.4193 307.6558 310914.1800 -9.3103 -9.8044 PRESSURE: 49777500 -131.312 -190.793 -33.9027 -190.793 -7.08611 304.046 -33.9027 304.046 389.186 GPRESSURE: 49777500 22.8597 -196.415 76.2342 -272.102 -136.035 167.597 -147.047 91.3744 434.232 PRESSAVG: 49777500 11.5119 -23.2518 -31.7144 -23.2518 15.6734 -35.9357 -31.7144 -35.9357 23.0577 GPRESSAVG: 49777500 10.834 -23.2357 -31.271 -24.635 15.9508 -36.7415 -29.6193 -36.6773 23.4056 TIMING: 49777500 CPU: 74659, 0.00840133/step Wall: 74659, 0.00840133/step, 0.519249 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49777500 1898.7110 10398.8080 6890.5658 68.6262 -67627.2768 -645.9497 0.0000 0.0000 21924.8801 -27091.6355 309.8316 -49016.5156 -26922.1898 310.0688 83.5957 107.0189 310377.9673 16.7477 16.7301 LDB: ============= START OF LOAD BALANCING ============== 74664.6 LDB: ============== END OF LOAD BALANCING =============== 74664.6 LDB: =============== DONE WITH MIGRATION ================ 74664.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74665 LDB: Largest compute 3032 load 0.039564 is 13.4% of average load 0.295894 LDB: Average compute 0.010174 is 3.4% of average load 0.295894 LDB: TIME 74665 LOAD: AVG 0.295894 MAX 0.322738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74665 LOAD: AVG 0.295894 MAX 0.322738 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74665 LOAD: AVG 0.295894 MAX 0.312052 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74665 LDB: =============== DONE WITH MIGRATION ================ 74665 Info: useSync: 1 useProxySync: 0 PRESSURE: 49778000 -130.327 -13.5741 -219.797 -13.5741 -17.6178 183.282 -219.797 183.282 219.011 GPRESSURE: 49778000 40.1195 104.955 -164.61 56.3854 -55.8348 228.549 -84.4195 83.9611 138.185 PRESSAVG: 49778000 3.7861 -38.6563 67.2343 -38.6563 -4.18016 7.17721 67.2343 7.17721 29.561 GPRESSAVG: 49778000 3.65647 -38.6747 68.2203 -37.4754 -2.33706 6.36612 65.6259 8.97481 26.1491 TIMING: 49778000 CPU: 74663.3, 0.0084517/step Wall: 74663.3, 0.0084517/step, 0.521188 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49778000 1828.2208 10323.0778 6903.1850 80.4697 -67394.8719 -767.7512 0.0000 0.0000 21985.7729 -27041.8968 310.6921 -49027.6697 -26868.8213 310.9099 23.6886 40.8233 312211.8038 9.7223 9.1562 PRESSURE: 49778500 12.1179 -27.3971 286.819 -27.3971 -7.2011 -190.315 286.819 -190.315 -634.06 GPRESSURE: 49778500 78.2275 -71.6182 71.1333 25.3074 43.5555 -238.633 232.805 65.3124 -676.489 PRESSAVG: 49778500 10.6111 12.7825 29.943 12.7825 -13.2253 3.14287 29.943 3.14287 -3.2158 GPRESSAVG: 49778500 8.61597 14.0606 28.0208 12.2032 -12.3268 4.08067 30.8875 3.54323 -3.27976 TIMING: 49778500 CPU: 74667.5, 0.00845991/step Wall: 74667.5, 0.00845991/step, 0.520519 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49778500 1806.8199 10374.2089 6871.1830 90.9361 -67855.0647 -605.3966 0.0000 0.0000 22059.4916 -27257.8218 311.7338 -49317.3134 -27079.7021 311.1444 -209.7143 -184.9019 310554.5447 -1.9433 -2.3302 PRESSURE: 49779000 38.6917 263.492 144.546 263.492 331.747 -225.812 144.546 -225.812 558.052 GPRESSURE: 49779000 169.66 389.615 161.044 87.2797 367.488 -221.751 81.4226 -370.449 510.448 PRESSAVG: 49779000 58.3485 0.538387 -14.7855 0.538387 -48.0984 -62.1468 -14.7855 -62.1468 -5.95344 GPRESSAVG: 49779000 59.5782 0.608389 -13.2167 2.19755 -49.6764 -62.0388 -14.9318 -64.0135 -5.4472 TIMING: 49779000 CPU: 74671.7, 0.00839647/step Wall: 74671.7, 0.00839647/step, 0.51545 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49779000 1891.7242 10289.7288 6857.9054 87.6341 -67840.0132 -575.7479 0.0000 0.0000 22033.6419 -27255.1267 311.3685 -49288.7685 -27079.9152 310.7123 309.4969 349.1987 309749.8109 1.4322 1.4849 PRESSURE: 49779500 -117.262 88.6953 -37.936 88.6953 -201.637 88.3319 -37.936 88.3319 273.919 GPRESSURE: 49779500 -196.29 1.71633 117.016 -67.0504 -196.717 29.9393 -218.54 32.6745 352.907 PRESSAVG: 49779500 -26.9835 15.4066 65.0011 15.4066 68.5358 2.19254 65.0011 2.19254 19.4675 GPRESSAVG: 49779500 -24.1594 17.6535 66.1486 15.6814 69.192 1.47687 65.494 4.00483 22.4912 TIMING: 49779500 CPU: 74675.9, 0.00841526/step Wall: 74675.9, 0.00841526/step, 0.515435 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49779500 1884.9245 10250.8159 6876.2142 69.6291 -67811.0639 -596.0815 0.0000 0.0000 21892.6851 -27432.8765 309.3766 -49325.5616 -27252.3544 310.1092 -14.9935 -13.3667 310131.8631 20.3399 22.5079 LDB: ============= START OF LOAD BALANCING ============== 74678.1 LDB: ============== END OF LOAD BALANCING =============== 74678.1 LDB: =============== DONE WITH MIGRATION ================ 74678.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74678.5 LDB: Largest compute 754 load 0.040941 is 13.8% of average load 0.297319 LDB: Average compute 0.010236 is 3.4% of average load 0.297319 LDB: TIME 74678.5 LOAD: AVG 0.297319 MAX 0.33186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74678.5 LOAD: AVG 0.297319 MAX 0.33186 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74678.5 LOAD: AVG 0.297319 MAX 0.3134 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74678.5 LDB: =============== DONE WITH MIGRATION ================ 74678.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49780000 WRITING COORDINATES TO RESTART FILE AT STEP 49780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49780000 -1058.07 9.37891 247.125 9.37891 -642.366 -366.321 247.125 -366.321 -576.866 GPRESSURE: 49780000 -963.968 61.5728 328.79 112.777 -708.099 -464.262 161.982 -318.279 -569.562 PRESSAVG: 49780000 -61.2069 -20.4205 -4.37271 -20.4205 37.2938 8.82127 -4.37271 8.82127 -34.3876 GPRESSAVG: 49780000 -60.7787 -20.2783 -4.22448 -20.4947 37.8494 8.87655 -4.4035 9.33673 -35.4891 TIMING: 49780000 CPU: 74680.1, 0.00845326/step Wall: 74680.1, 0.00845325/step, 0.516588 hours remaining, 3852.597656 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: 49780000 1831.9545 10255.6793 6832.1530 87.3793 -67719.5006 -812.8223 0.0000 0.0000 21906.4291 -27618.7277 309.5708 -49525.1567 -27441.4497 308.9754 -759.0999 -747.2097 310795.9986 -19.4336 -19.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49780000 PRESSURE: 49780500 -79.9734 -241.67 47.321 -241.67 -221.929 -155.366 47.321 -155.366 29.9556 GPRESSURE: 49780500 138.378 -353.047 -199.854 -43.4458 -314.47 -247.409 -236.878 -85.6504 56.8666 PRESSAVG: 49780500 -28.7691 48.6229 -43.1238 48.6229 8.06278 6.18408 -43.1238 6.18408 -4.70074 GPRESSAVG: 49780500 -28.8239 44.9696 -45.9561 49.0793 8.15717 5.5716 -40.5808 7.17526 -4.38297 TIMING: 49780500 CPU: 74684.4, 0.00845918/step Wall: 74684.4, 0.00845918/step, 0.515775 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49780500 1830.0408 10277.1216 6860.6302 81.1613 -67779.0198 -740.1267 0.0000 0.0000 22119.4048 -27350.7876 312.5805 -49470.1925 -27177.1082 309.4804 -90.6491 -39.7417 311328.9823 -8.4690 -8.3499 PRESSURE: 49781000 -48.9246 343.676 89.8312 343.676 -28.905 -66.9904 89.8312 -66.9904 -29.0488 GPRESSURE: 49781000 -84.2828 133.258 85.3025 264.249 -81.0512 207.999 0.730488 -120.442 140.285 PRESSAVG: 49781000 -97.2543 -21.2901 21.8499 -21.2901 57.8188 -33.3618 21.8499 -33.3618 22.4279 GPRESSAVG: 49781000 -96.7204 -20.2463 21.4198 -21.512 58.1304 -33.302 21.5024 -32.3372 25.0032 TIMING: 49781000 CPU: 74688.6, 0.00844883/step Wall: 74688.6, 0.00844883/step, 0.513971 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49781000 1867.9176 10452.0438 6885.3142 73.8927 -67903.4096 -599.7549 0.0000 0.0000 21962.9312 -27261.0650 310.3693 -49223.9963 -27095.6172 310.4410 -35.6261 -8.3496 311546.7949 -5.6692 -4.5289 LDB: ============= START OF LOAD BALANCING ============== 74691.7 LDB: ============== END OF LOAD BALANCING =============== 74691.7 LDB: =============== DONE WITH MIGRATION ================ 74691.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74692 LDB: Largest compute 832 load 0.040198 is 13.5% of average load 0.298129 LDB: Average compute 0.010223 is 3.4% of average load 0.298129 LDB: TIME 74692 LOAD: AVG 0.298129 MAX 0.323309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74692 LOAD: AVG 0.298129 MAX 0.323309 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74692 LOAD: AVG 0.298129 MAX 0.314437 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74692 LDB: =============== DONE WITH MIGRATION ================ 74692 Info: useSync: 1 useProxySync: 0 PRESSURE: 49781500 21.7845 -10.3345 523.382 -10.3345 327.331 -113.111 523.382 -113.111 -110.774 GPRESSURE: 49781500 0.240841 0.894868 479.057 -141.595 383.98 -101.462 509.899 -141.622 -129.828 PRESSAVG: 49781500 -30.9969 49.8485 42.0964 49.8485 46.1327 -9.0678 42.0964 -9.0678 5.58588 GPRESSAVG: 49781500 -30.036 51.813 43.694 48.5784 44.8604 -8.10271 40.7998 -11.3014 5.5306 TIMING: 49781500 CPU: 74692.8, 0.00844228/step Wall: 74692.8, 0.00844227/step, 0.512399 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49781500 1830.7150 10293.5022 6857.0948 84.8441 -67753.2263 -575.6041 0.0000 0.0000 21962.0178 -27300.6566 310.3564 -49262.6744 -27133.0579 310.5191 79.4471 84.7977 312168.1380 6.9072 6.7850 PRESSURE: 49782000 350.926 121.684 -204.61 121.684 594.645 113.224 -204.61 113.224 -677.498 GPRESSURE: 49782000 217.695 49.0187 -143.209 50.8769 606.097 185.235 -155.672 129.811 -457.812 PRESSAVG: 49782000 -7.04556 36.136 74.4719 36.136 56.7681 42.2424 74.4719 42.2424 22.0421 GPRESSAVG: 49782000 -7.7989 36.3151 73.1071 36.5368 57.0625 41.5278 74.3365 42.1882 22.0753 TIMING: 49782000 CPU: 74697, 0.0084546/step Wall: 74697, 0.0084546/step, 0.511973 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49782000 1838.8897 10377.1942 6921.1567 87.7090 -67758.8467 -589.4878 0.0000 0.0000 21922.3198 -27201.0651 309.7954 -49123.3849 -27027.9319 309.7300 89.3573 121.9935 310264.1027 23.9216 23.7796 PRESSURE: 49782500 -217.205 183.967 -99.5688 183.967 194.281 504.435 -99.5688 504.435 416.568 GPRESSURE: 49782500 -89.4803 260.979 -55.4531 301.291 103.937 536.631 -158.757 284.56 389.593 PRESSAVG: 49782500 -12.912 54.3398 -44.1793 54.3398 -10.7134 16.4827 -44.1793 16.4827 6.10941 GPRESSAVG: 49782500 -13.1645 53.5677 -42.433 53.6123 -13.4957 15.0679 -43.5368 17.0674 5.32225 TIMING: 49782500 CPU: 74701.2, 0.00838784/step Wall: 74701.2, 0.00838784/step, 0.506765 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49782500 1876.0035 10353.3296 6913.5550 82.7306 -67600.1555 -487.4898 0.0000 0.0000 21981.5059 -26880.5206 310.6318 -48862.0265 -26706.2860 310.8216 131.2146 134.6831 312368.7219 -5.8386 -7.1126 LDB: ============= START OF LOAD BALANCING ============== 74705.1 LDB: ============== END OF LOAD BALANCING =============== 74705.1 LDB: =============== DONE WITH MIGRATION ================ 74705.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74705.5 LDB: Largest compute 754 load 0.041951 is 14.1% of average load 0.297981 LDB: Average compute 0.010204 is 3.4% of average load 0.297981 LDB: TIME 74705.5 LOAD: AVG 0.297981 MAX 0.327002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74705.5 LOAD: AVG 0.297981 MAX 0.327002 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74705.5 LOAD: AVG 0.297981 MAX 0.313681 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74705.5 LDB: =============== DONE WITH MIGRATION ================ 74705.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49783000 157.276 -96.6732 -152.083 -96.6732 177.305 293.088 -152.083 293.088 -257.088 GPRESSURE: 49783000 107.942 79.4364 -268.817 -160.481 276.75 217.043 -54.5517 29.411 -246.245 PRESSAVG: 49783000 22.813 45.0574 -10.2045 45.0574 9.50798 1.24996 -10.2045 1.24996 -6.16967 GPRESSAVG: 49783000 22.9915 45.3923 -12.4123 46.544 10.6118 3.18017 -10.6169 1.11842 -6.01558 TIMING: 49783000 CPU: 74705.4, 0.00842919/step Wall: 74705.4, 0.00842919/step, 0.508093 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49783000 1928.3188 10388.1293 6937.3723 82.7267 -67820.0744 -459.4278 0.0000 0.0000 22140.5244 -26802.4307 312.8789 -48942.9551 -26623.2551 312.6788 25.8311 46.1490 311212.1985 8.7171 9.1959 PRESSURE: 49783500 160.766 114.562 161.554 114.562 171.639 165.194 161.554 165.194 282.613 GPRESSURE: 49783500 151.271 -5.9484 201.531 127.3 240.09 279.911 41.0169 213.36 159.309 PRESSAVG: 49783500 1.71637 84.8144 61.8008 84.8144 34.8139 -60.9728 61.8008 -60.9728 2.03734 GPRESSAVG: 49783500 2.89875 84.5153 61.7421 86.3033 35.4051 -57.92 62.9436 -58.4614 2.50385 TIMING: 49783500 CPU: 74709.6, 0.00836772/step Wall: 74709.6, 0.00836772/step, 0.503225 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49783500 1837.1605 10313.8908 6942.9849 82.7622 -67557.7626 -701.3081 0.0000 0.0000 21930.4515 -27151.8209 309.9103 -49082.2723 -26987.9719 312.2571 205.0060 183.5569 311400.1945 12.8559 13.6026 PRESSURE: 49784000 745.578 -118.627 287.589 -118.627 460.329 334.306 287.589 334.306 11.5877 GPRESSURE: 49784000 756.361 -206.127 179.259 -28.6112 360.024 133.453 256.175 337.408 46.9914 PRESSAVG: 49784000 17.0068 -46.8536 61.7745 -46.8536 -12.8496 -14.987 61.7745 -14.987 -1.104 GPRESSAVG: 49784000 16.9727 -46.3151 61.5481 -47.9054 -14.0122 -15.7702 60.5946 -14.8026 -2.19223 TIMING: 49784000 CPU: 74713.8, 0.00837441/step Wall: 74713.8, 0.00837441/step, 0.502464 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49784000 1882.3893 10439.6837 6942.4874 95.5118 -68027.0509 -492.7756 0.0000 0.0000 22003.0211 -27156.7331 310.9358 -49159.7543 -26997.0917 311.1688 405.8314 387.7923 310922.0121 1.0177 0.2561 LDB: ============= START OF LOAD BALANCING ============== 74718.6 LDB: ============== END OF LOAD BALANCING =============== 74718.6 LDB: =============== DONE WITH MIGRATION ================ 74718.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74718.9 LDB: Largest compute 754 load 0.042673 is 14.4% of average load 0.296263 LDB: Average compute 0.010158 is 3.4% of average load 0.296263 LDB: TIME 74718.9 LOAD: AVG 0.296263 MAX 0.335809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74718.9 LOAD: AVG 0.296263 MAX 0.335809 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74718.9 LOAD: AVG 0.296263 MAX 0.311639 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74718.9 LDB: =============== DONE WITH MIGRATION ================ 74718.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49784500 -134.053 -91.3332 84.256 -91.3332 -439.695 -314.846 84.256 -314.846 126.415 GPRESSURE: 49784500 -137.795 -110.374 54.1397 -98.779 -202.786 -276.287 77.6188 -234.976 -66.6225 PRESSAVG: 49784500 57.9322 28.6263 40.4353 28.6263 -7.27105 -28.0205 40.4353 -28.0205 -9.50232 GPRESSAVG: 49784500 56.8941 27.4874 41.7546 30.7136 -6.06797 -27.6256 38.545 -29.1752 -8.99934 TIMING: 49784500 CPU: 74718, 0.00846686/step Wall: 74718, 0.00846686/step, 0.506836 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49784500 1870.4617 10353.6821 6889.2483 88.5308 -67604.6228 -609.8782 0.0000 0.0000 21901.7583 -27110.8199 309.5048 -49012.5782 -26936.8640 310.2358 -149.1108 -135.7346 311542.4981 13.7196 13.9423 WRITING COORDINATES TO DCD FILE AT STEP 49785000 WRITING COORDINATES TO RESTART FILE AT STEP 49785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49785000 -118.115 1.10692 -46.8496 1.10692 79.5482 -297.099 -46.8496 -297.099 625.342 GPRESSURE: 49785000 -190.654 36.0991 166.902 76.0272 174.279 -395.425 -177.504 -399.843 656.252 PRESSAVG: 49785000 37.8393 8.97335 -22.8463 8.97335 -53.0342 -32.5283 -22.8463 -32.5283 28.5952 GPRESSAVG: 49785000 35.9623 8.60654 -21.6737 10.5899 -52.5133 -30.8525 -21.5446 -36.003 28.2837 TIMING: 49785000 CPU: 74722.3, 0.00845201/step Wall: 74722.3, 0.00845201/step, 0.504773 hours remaining, 3852.597656 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: 49785000 1911.1323 10304.8010 6851.7235 90.8099 -67556.1541 -539.3975 0.0000 0.0000 21844.4287 -27092.6563 308.6947 -48937.0850 -26921.2687 310.1595 195.5919 213.2924 312041.8673 4.4668 3.9109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49785000 PRESSURE: 49785500 171.064 -125.602 35.7742 -125.602 164.066 -4.60592 35.7742 -4.60592 101.806 GPRESSURE: 49785500 161.163 -173.07 98.4274 6.32118 74.4499 20.7794 223.037 125.31 273.621 PRESSAVG: 49785500 52.4092 -43.933 13.7595 -43.933 -88.5676 -4.59482 13.7595 -4.59482 25.9784 GPRESSAVG: 49785500 53.1226 -43.6127 11.8063 -45.5422 -87.1017 -4.38865 11.1029 -3.22675 28.9091 TIMING: 49785500 CPU: 74726.5, 0.00841784/step Wall: 74726.5, 0.00841784/step, 0.501563 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49785500 1882.0272 10407.3039 6906.9561 75.6762 -67953.2913 -485.9404 0.0000 0.0000 21922.0627 -27245.2056 309.7917 -49167.2683 -27068.1846 309.8298 145.6452 169.7445 311140.8639 -3.3934 -1.6900 LDB: ============= START OF LOAD BALANCING ============== 74732.1 LDB: ============== END OF LOAD BALANCING =============== 74732.1 LDB: =============== DONE WITH MIGRATION ================ 74732.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74732.4 LDB: Largest compute 754 load 0.040142 is 13.4% of average load 0.298888 LDB: Average compute 0.010213 is 3.4% of average load 0.298888 LDB: TIME 74732.4 LOAD: AVG 0.298888 MAX 0.323531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74732.4 LOAD: AVG 0.298888 MAX 0.323531 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74732.4 LOAD: AVG 0.298888 MAX 0.315237 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74732.4 LDB: =============== DONE WITH MIGRATION ================ 74732.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49786000 303.485 3.19307 148.7 3.19307 398.731 -386.477 148.7 -386.477 -463.95 GPRESSURE: 49786000 445.018 -218.796 -32.7203 46.1873 432.121 -499.445 98.6264 -373.183 -515.716 PRESSAVG: 49786000 -6.18795 39.3997 -12.1302 39.3997 -50.0881 -70.5009 -12.1302 -70.5009 4.7 GPRESSAVG: 49786000 -3.43604 37.5348 -12.7666 41.2611 -50.3144 -69.2018 -11.5209 -71.2458 5.74056 TIMING: 49786000 CPU: 74730.7, 0.00840973/step Wall: 74730.7, 0.00840973/step, 0.499912 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49786000 1864.6284 10313.1408 6847.9422 80.7468 -67814.7227 -631.9930 0.0000 0.0000 22053.0664 -27287.1912 311.6430 -49340.2576 -27112.6548 310.0614 79.4220 120.4744 309615.0483 -17.1920 -16.0033 PRESSURE: 49786500 303.872 -176.63 -141.569 -176.63 -70.4148 -180.977 -141.569 -180.977 1013.47 GPRESSURE: 49786500 447.297 -253.348 -257.011 49.5319 -59.108 -10.731 -73.2306 -64.5266 937.517 PRESSAVG: 49786500 35.4963 74.6282 0.796752 74.6282 11.3345 1.05935 0.796752 1.05935 53.0594 GPRESSAVG: 49786500 32.8477 75.6337 2.80196 75.9517 12.6084 1.43925 0.877326 0.592156 51.6733 TIMING: 49786500 CPU: 74734.9, 0.00836515/step Wall: 74734.9, 0.00836515/step, 0.4961 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49786500 1884.3371 10216.7889 6895.1618 92.6492 -68229.5240 -168.5752 0.0000 0.0000 21954.9193 -27354.2429 310.2560 -49309.1621 -27186.1218 309.0842 415.6436 441.9022 309393.7821 33.2967 32.3764 PRESSURE: 49787000 -338.589 222.793 -9.41561 222.793 -299.926 108.607 -9.41561 108.607 -138.338 GPRESSURE: 49787000 -441.859 29.5909 57.8917 273.381 -221.472 -66.6401 -151.296 -123.336 -45.0612 PRESSAVG: 49787000 70.3708 41.2266 -6.87545 41.2266 -19.5918 -25.7297 -6.87545 -25.7297 -11.291 GPRESSAVG: 49787000 69.5289 43.6134 -7.66266 40.0957 -19.8878 -28.2288 -7.43968 -25.8564 -10.8627 TIMING: 49787000 CPU: 74739.1, 0.00840421/step Wall: 74739.1, 0.00840421/step, 0.497249 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49787000 1907.3273 10453.4623 6897.8739 84.6199 -68045.5154 -471.5326 0.0000 0.0000 21905.8331 -27267.9314 309.5624 -49173.7645 -27093.8726 309.8314 -258.9510 -236.1309 311418.1027 13.1627 12.9261 PRESSURE: 49787500 -103.842 229.048 -47.784 229.048 54.0898 231.45 -47.784 231.45 410.187 GPRESSURE: 49787500 7.38242 60.565 -38.427 -32.0429 100.827 200.295 -72.0877 354.139 234.586 PRESSAVG: 49787500 70.8212 31.9536 41.0471 31.9536 -36.8763 -58.072 41.0471 -58.072 -41.874 GPRESSAVG: 49787500 69.9541 31.9456 42.41 33.0024 -37.3882 -57.6392 39.949 -57.5967 -40.899 TIMING: 49787500 CPU: 74743.3, 0.00840688/step Wall: 74743.3, 0.00840688/step, 0.49624 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49787500 1877.4063 10362.2877 6924.9958 94.9685 -68190.0814 -468.7572 0.0000 0.0000 22014.3913 -27384.7890 311.0965 -49399.1803 -27207.9533 309.9696 120.1448 114.2650 311678.9393 -2.6430 -2.7777 LDB: ============= START OF LOAD BALANCING ============== 74745.5 LDB: ============== END OF LOAD BALANCING =============== 74745.5 LDB: =============== DONE WITH MIGRATION ================ 74745.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74745.8 LDB: Largest compute 754 load 0.042399 is 14.3% of average load 0.296970 LDB: Average compute 0.010195 is 3.4% of average load 0.296970 LDB: TIME 74745.8 LOAD: AVG 0.29697 MAX 0.319036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74745.8 LOAD: AVG 0.29697 MAX 0.319036 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74745.9 LOAD: AVG 0.29697 MAX 0.312682 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74745.9 LDB: =============== DONE WITH MIGRATION ================ 74745.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49788000 -272.005 488.271 33.1139 488.271 689.064 33.1854 33.1139 33.1854 307.795 GPRESSURE: 49788000 -179.722 393.637 88.5998 290.105 524.754 145.45 177.835 105.762 451.377 PRESSAVG: 49788000 11.266 42.4633 79.339 42.4633 -32.3736 4.43317 79.339 4.43317 23.6535 GPRESSAVG: 49788000 11.9671 42.9548 80.8853 42.5697 -33.6288 4.15869 79.9458 3.44907 24.9681 TIMING: 49788000 CPU: 74747.5, 0.0084309/step Wall: 74747.5, 0.0084309/step, 0.496487 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49788000 1869.5615 10433.0028 6876.3114 85.9246 -67947.7036 -507.7478 0.0000 0.0000 21729.9258 -27460.7253 307.0766 -49190.6511 -27289.2301 308.9231 241.6176 265.4699 310712.7381 0.8487 1.1021 PRESSURE: 49788500 -184.563 246.157 -62.2131 246.157 -187.482 72.2288 -62.2131 72.2288 -106.646 GPRESSURE: 49788500 -263.082 467.73 61.8823 221.458 -26.8456 -84.3145 53.063 -141.254 -143.567 PRESSAVG: 49788500 30.8024 96.3675 51.5597 96.3675 -79.3588 12.4454 51.5597 12.4454 -14.607 GPRESSAVG: 49788500 27.7801 97.0324 51.2371 96.2779 -77.2857 14.6295 53.71 12.7679 -15.0524 TIMING: 49788500 CPU: 74751.7, 0.0083992/step Wall: 74751.7, 0.0083992/step, 0.493453 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49788500 1814.5034 10391.4798 6883.2338 76.6208 -67580.5278 -694.9355 0.0000 0.0000 21922.2283 -27187.3971 309.7941 -49109.6254 -27011.3580 308.5416 -159.5636 -144.4982 311843.9941 -21.0545 -21.5194 PRESSURE: 49789000 -132.057 204.379 83.6401 204.379 777.312 1.89615 83.6401 1.89615 66.2691 GPRESSURE: 49789000 65.1017 113.823 110.035 170.992 662.21 24.3244 -35.9272 322.839 63.9325 PRESSAVG: 49789000 14.8599 29.7056 28.3684 29.7056 -5.63521 -2.06916 28.3684 -2.06916 -8.3699 GPRESSAVG: 49789000 16.147 30.3662 27.6563 29.9761 -6.59569 -3.48526 30.0964 -0.548401 -7.80408 TIMING: 49789000 CPU: 74755.9, 0.00848382/step Wall: 74755.9, 0.00848382/step, 0.497246 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49789000 1849.6156 10318.8645 6849.2808 83.8577 -67969.4855 -413.8671 0.0000 0.0000 21936.9447 -27344.7893 310.0020 -49281.7340 -27174.2558 309.9165 237.1748 263.7481 309698.4646 0.2849 0.5824 LDB: ============= START OF LOAD BALANCING ============== 74759 LDB: ============== END OF LOAD BALANCING =============== 74759 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74759 LDB: ============= START OF LOAD BALANCING ============== 74759.4 LDB: Largest compute 754 load 0.042524 is 14.3% of average load 0.297319 LDB: Average compute 0.010213 is 3.4% of average load 0.297319 LDB: TIME 74759.4 LOAD: AVG 0.297319 MAX 0.325776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74759.4 LOAD: AVG 0.297319 MAX 0.325776 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74759.4 LOAD: AVG 0.297319 MAX 0.313583 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74759.4 LDB: =============== DONE WITH MIGRATION ================ 74759.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49789500 317.544 -198.735 15.4311 -198.735 200.673 474.77 15.4311 474.77 208.671 GPRESSURE: 49789500 297.852 -233.244 49.2061 -61.1558 277.377 440.581 -43.8006 451.945 207.63 PRESSAVG: 49789500 62.3588 39.568 101.963 39.568 -22.5787 41.3654 101.963 41.3654 10.4694 GPRESSAVG: 49789500 61.9678 38.6232 101.745 41.5945 -21.2148 41.8043 100.039 39.9079 10.8372 TIMING: 49789500 CPU: 74760.1, 0.00843431/step Wall: 74760.1, 0.00843431/step, 0.493173 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49789500 1826.2509 10497.5516 6848.7947 87.0200 -67721.3891 -664.1339 0.0000 0.0000 21888.2102 -27237.6955 309.3134 -49125.9057 -27064.6393 310.0076 242.2962 260.9531 308797.0703 16.7498 17.1967 WRITING COORDINATES TO DCD FILE AT STEP 49790000 WRITING COORDINATES TO RESTART FILE AT STEP 49790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49790000 146.883 -85.1154 182.643 -85.1154 23.5338 -7.35251 182.643 -7.35251 -152.993 GPRESSURE: 49790000 87.0869 95.4454 282.582 37.5463 80.7097 56.6268 190.577 50.2477 -25.5743 PRESSAVG: 49790000 13.8219 54.5006 9.0722 54.5006 -12.4587 37.1772 9.0722 37.1772 7.01194 GPRESSAVG: 49790000 12.4066 55.5556 8.95583 54.6441 -11.9856 36.7764 9.40116 40.5354 6.35964 TIMING: 49790000 CPU: 74764.3, 0.00837662/step Wall: 74764.3, 0.00837662/step, 0.488636 hours remaining, 3852.597656 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: 49790000 1902.9331 10451.6612 6869.8779 68.7544 -67579.7281 -767.6638 0.0000 0.0000 22010.4579 -27043.7074 311.0409 -49054.1652 -26883.6219 310.7449 5.8082 47.4074 310678.9301 2.7917 2.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49790000 PRESSURE: 49790500 541.132 90.015 -132.665 90.015 164.836 581.468 -132.665 581.468 189.294 GPRESSURE: 49790500 546.814 -59.3061 -22.4407 183.2 249.684 520.703 -236.517 555.047 91.3418 PRESSAVG: 49790500 37.2904 94.4907 25.0603 94.4907 1.63771 39.1886 25.0603 39.1886 -2.8962 GPRESSAVG: 49790500 38.8089 93.3995 24.4774 94.6982 -1.18967 39.8744 23.5831 38.9799 -2.54954 TIMING: 49790500 CPU: 74768.6, 0.00843844/step Wall: 74768.6, 0.00843844/step, 0.49107 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49790500 1853.0655 10426.6945 6853.4270 70.3299 -67708.1164 -621.1997 0.0000 0.0000 21867.4275 -27258.3716 309.0197 -49125.7991 -27089.5233 309.7495 298.4206 295.9466 310200.7782 12.0107 11.6899 LDB: ============= START OF LOAD BALANCING ============== 74772.5 LDB: ============== END OF LOAD BALANCING =============== 74772.5 LDB: =============== DONE WITH MIGRATION ================ 74772.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74772.8 LDB: Largest compute 2942 load 0.039535 is 13.3% of average load 0.297714 LDB: Average compute 0.010243 is 3.4% of average load 0.297714 LDB: TIME 74772.8 LOAD: AVG 0.297714 MAX 0.328101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74772.8 LOAD: AVG 0.297714 MAX 0.328101 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74772.8 LOAD: AVG 0.297714 MAX 0.313998 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74772.8 LDB: =============== DONE WITH MIGRATION ================ 74772.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49791000 417.569 137.37 -396.335 137.37 371.807 -319.957 -396.335 -319.957 254.116 GPRESSURE: 49791000 324.554 94.3681 -305.184 -35.8289 406.132 -281.326 -340.537 -375.981 397.33 PRESSAVG: 49791000 53.7651 43.3583 5.07087 43.3583 -55.865 -19.8239 5.07087 -19.8239 1.78678 GPRESSAVG: 49791000 54.9007 43.8926 6.87468 42.5444 -57.9329 -20.0617 6.9526 -19.675 1.56569 TIMING: 49791000 CPU: 74772.8, 0.00842265/step Wall: 74772.8, 0.00842266/step, 0.488982 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49791000 1860.0594 10286.8321 6922.5730 81.4093 -67774.3128 -586.3048 0.0000 0.0000 21898.3868 -27311.3570 309.4572 -49209.7438 -27139.7759 309.2824 347.8306 376.0054 310471.2492 -0.1044 -0.4888 PRESSURE: 49791500 174.644 -248.427 282.993 -248.427 -514.962 194.494 282.993 194.494 -538.69 GPRESSURE: 49791500 102.606 -323.073 197.987 -199.063 -371.06 332.844 275.678 253.684 -561.311 PRESSAVG: 49791500 58.5202 21.8563 14.8231 21.8563 -23.1699 -28.6666 14.8231 -28.6666 -6.59143 GPRESSAVG: 49791500 57.4339 19.1896 13.5572 21.0204 -22.1667 -28.9397 12.6105 -30.0595 -6.34953 TIMING: 49791500 CPU: 74776.9, 0.00832161/step Wall: 74776.9, 0.00832161/step, 0.48196 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49791500 1923.7611 10343.5475 6870.4654 90.1771 -67590.5392 -809.2645 0.0000 0.0000 21831.2102 -27340.6424 308.5079 -49171.8526 -27169.5558 309.4651 -293.0027 -276.5880 310866.8500 9.5863 9.6392 PRESSURE: 49792000 -346.792 108.974 112.913 108.974 -200.555 12.8778 112.913 12.8778 -626.068 GPRESSURE: 49792000 -285.55 -79.5767 211.324 100.484 -277.425 -175.545 -48.7546 200.137 -550.461 PRESSAVG: 49792000 24.7017 -5.14959 25.0849 -5.14959 -7.28055 -24.9521 25.0849 -24.9521 -3.07712 GPRESSAVG: 49792000 25.7404 -6.31123 24.2064 -4.88773 -5.71329 -23.7566 26.2315 -23.1349 -2.70617 TIMING: 49792000 CPU: 74781.1, 0.00833178/step Wall: 74781.1, 0.00833178/step, 0.481392 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49792000 1871.1234 10387.6721 6874.4919 72.5238 -67342.0400 -933.0335 0.0000 0.0000 21905.3938 -27163.8685 309.5562 -49069.2623 -26994.6373 310.4126 -391.1384 -371.1455 311220.4914 4.7813 5.7736 LDB: ============= START OF LOAD BALANCING ============== 74785.8 LDB: ============== END OF LOAD BALANCING =============== 74785.8 LDB: =============== DONE WITH MIGRATION ================ 74785.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74786.2 LDB: Largest compute 952 load 0.040897 is 13.8% of average load 0.295872 LDB: Average compute 0.010168 is 3.4% of average load 0.295872 LDB: TIME 74786.2 LOAD: AVG 0.295872 MAX 0.31804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74786.2 LOAD: AVG 0.295872 MAX 0.31804 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74786.2 LOAD: AVG 0.295872 MAX 0.311941 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74786.2 LDB: =============== DONE WITH MIGRATION ================ 74786.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49792500 374.92 42.9425 -37.5695 42.9425 -182.494 147.783 -37.5695 147.783 -27.2656 GPRESSURE: 49792500 327.21 48.4086 -42.5967 65.6058 -139.615 268.694 -70.8484 71.7747 41.7814 PRESSAVG: 49792500 62.4658 52.3705 12.063 52.3705 3.45161 10.7332 12.063 10.7332 8.41767 GPRESSAVG: 49792500 62.5251 53.9206 10.7072 48.6804 1.02093 10.4537 11.9634 8.56168 6.69325 TIMING: 49792500 CPU: 74785.3, 0.00840276/step Wall: 74785.3, 0.00840275/step, 0.484325 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49792500 1908.3623 10373.1453 6933.5467 82.9182 -67716.9235 -687.5148 0.0000 0.0000 21952.1859 -27154.2800 310.2174 -49106.4659 -26984.9059 309.2948 55.0533 76.4587 311702.3677 24.7784 23.4131 PRESSURE: 49793000 -377.416 320.008 284.523 320.008 -560.159 195.975 284.523 195.975 -594.377 GPRESSURE: 49793000 -330.395 282.413 110.696 360.148 -359.775 132.9 118.049 227.317 -780.84 PRESSAVG: 49793000 47.8956 68.6791 -43.9685 68.6791 -3.4144 19.6802 -43.9685 19.6802 -1.08908 GPRESSAVG: 49793000 46.9526 67.6146 -44.7105 69.3682 -3.23063 18.5716 -44.1914 21.3324 -1.43242 TIMING: 49793000 CPU: 74789.5, 0.00833232/step Wall: 74789.5, 0.00833232/step, 0.479108 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49793000 1876.7563 10365.5059 7000.1020 81.2068 -67581.8988 -742.9738 0.0000 0.0000 21809.0605 -27192.2411 308.1948 -49001.3016 -27024.0740 309.6840 -510.6505 -490.3366 310615.8334 14.4640 14.0965 PRESSURE: 49793500 -187.894 -156.547 277.892 -156.547 -562.964 -29.584 277.892 -29.584 -532.611 GPRESSURE: 49793500 -92.4675 -177.934 343.379 -281.434 -408.584 -154.328 125.484 153.723 -682.17 PRESSAVG: 49793500 19.3846 64.814 -36.7668 64.814 -30.2546 44.0904 -36.7668 44.0904 25.864 GPRESSAVG: 49793500 19.46 65.6959 -37.1664 64.3042 -30.5814 44.5641 -35.4307 42.6995 27.2405 TIMING: 49793500 CPU: 74793.7, 0.00846664/step Wall: 74793.7, 0.00846664/step, 0.485656 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49793500 1920.1327 10398.4483 6981.7237 68.2787 -67696.9328 -654.5949 0.0000 0.0000 21822.4555 -27160.4888 308.3841 -48982.9444 -26997.8165 310.1747 -427.8231 -394.4072 311053.5140 4.9980 5.3731 LDB: ============= START OF LOAD BALANCING ============== 74799.3 LDB: ============== END OF LOAD BALANCING =============== 74799.3 LDB: =============== DONE WITH MIGRATION ================ 74799.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74799.7 LDB: Largest compute 754 load 0.037754 is 12.7% of average load 0.297682 LDB: Average compute 0.010249 is 3.4% of average load 0.297682 LDB: TIME 74799.7 LOAD: AVG 0.297682 MAX 0.321524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74799.7 LOAD: AVG 0.297682 MAX 0.321524 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74799.7 LOAD: AVG 0.297682 MAX 0.314004 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74799.7 LDB: =============== DONE WITH MIGRATION ================ 74799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49794000 -47.9417 173.566 215.22 173.566 369.031 -442.775 215.22 -442.775 -10.9178 GPRESSURE: 49794000 -75.8154 162.131 92.9595 57.091 161.292 -679.869 196.987 -254.143 263.53 PRESSAVG: 49794000 80.0327 5.95332 11.0239 5.95332 -41.1378 -14.893 11.0239 -14.893 -30.9673 GPRESSAVG: 49794000 77.3325 6.54603 10.6024 6.61232 -40.2186 -15.4977 11.4176 -16.2683 -30.078 TIMING: 49794000 CPU: 74797.9, 0.00848183/step Wall: 74797.9, 0.00848183/step, 0.485349 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49794000 1858.9328 10412.0497 6956.8029 84.7308 -67585.1100 -698.6710 0.0000 0.0000 21796.6492 -27174.6157 308.0195 -48971.2649 -27009.2647 310.9009 103.3905 116.3355 309804.4572 2.6425 2.3453 PRESSURE: 49794500 -418.516 -209.426 499.501 -209.426 -823.051 -126.353 499.501 -126.353 270.624 GPRESSURE: 49794500 -504.559 -75.8261 403.117 64.1261 -611.889 -230.642 341.612 -213.933 152.571 PRESSAVG: 49794500 67.4665 59.1834 57.5969 59.1834 -63.6545 1.18999 57.5969 1.18999 1.81464 GPRESSAVG: 49794500 68.9386 60.3563 54.6294 61.1424 -63.2043 1.3236 57.9371 1.53842 1.53994 TIMING: 49794500 CPU: 74802.1, 0.0084132/step Wall: 74802.1, 0.0084132/step, 0.480254 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49794500 1846.7760 10374.3863 6878.2448 77.0559 -67680.8107 -633.9406 0.0000 0.0000 22090.4648 -27047.8235 312.1715 -49138.2883 -26871.5105 310.9752 -323.6479 -321.2920 310788.9453 1.8755 2.4247 WRITING COORDINATES TO DCD FILE AT STEP 49795000 WRITING COORDINATES TO RESTART FILE AT STEP 49795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49795000 462.241 -96.9651 66.275 -96.9651 190.226 -74.7686 66.275 -74.7686 -258.949 GPRESSURE: 49795000 641.451 -226.728 1.27647 1.81935 122.936 -115.396 53.9036 -178.246 -247.118 PRESSAVG: 49795000 25.5727 24.6114 52.0738 24.6114 -80.3664 25.2203 52.0738 25.2203 -1.88248 GPRESSAVG: 49795000 24.9999 24.6737 51.4572 22.9634 -78.7717 26.0829 50.3729 24.0411 -3.87607 TIMING: 49795000 CPU: 74806.4, 0.00846945/step Wall: 74806.4, 0.00846945/step, 0.482288 hours remaining, 3852.597656 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: 49795000 1905.1458 10416.8881 6886.4679 81.8995 -67704.0400 -645.1724 0.0000 0.0000 22030.5711 -27028.2399 311.3251 -49058.8110 -26855.5492 310.4457 131.1725 172.4231 310978.3076 -18.8920 -19.2159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49795000 PRESSURE: 49795500 230.084 45.2783 -47.3215 45.2783 725.229 -220.157 -47.3215 -220.157 315.817 GPRESSURE: 49795500 272.289 90.856 -30.576 -10.7383 531.805 -167.131 63.2555 -110.92 517.531 PRESSAVG: 49795500 102.055 17.8451 68.9655 17.8451 -57.3231 1.06416 68.9655 1.06416 -0.831151 GPRESSAVG: 49795500 102.902 17.8265 68.2773 18.7069 -57.8288 3.98879 71.2413 1.13432 0.295842 TIMING: 49795500 CPU: 74810.6, 0.00843773/step Wall: 74810.6, 0.00843773/step, 0.47931 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49795500 1879.5290 10362.3143 6844.3291 79.7786 -67927.3861 -457.8691 0.0000 0.0000 21847.0343 -27372.2701 308.7315 -49219.3043 -27198.8937 309.6097 423.7100 440.5416 311931.1922 14.6336 15.1230 LDB: ============= START OF LOAD BALANCING ============== 74812.8 LDB: ============== END OF LOAD BALANCING =============== 74812.8 LDB: =============== DONE WITH MIGRATION ================ 74812.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74813.2 LDB: Largest compute 1910 load 0.036181 is 12.2% of average load 0.296114 LDB: Average compute 0.010171 is 3.4% of average load 0.296114 LDB: TIME 74813.2 LOAD: AVG 0.296114 MAX 0.318819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74813.2 LOAD: AVG 0.296114 MAX 0.318819 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74813.2 LOAD: AVG 0.296114 MAX 0.312324 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74813.2 LDB: =============== DONE WITH MIGRATION ================ 74813.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49796000 -284.177 -25.2546 201.19 -25.2546 78.316 227.506 201.19 227.506 -653.701 GPRESSURE: 49796000 -225.251 155.32 206.421 -37.7909 120.844 65.781 215.634 464.767 -639.186 PRESSAVG: 49796000 12.1603 18.6163 28.4877 18.6163 -57.9509 30.9592 28.4877 30.9592 12.8002 GPRESSAVG: 49796000 11.9183 18.8811 27.9063 20.4496 -54.9203 28.3422 26.322 30.1544 12.72 TIMING: 49796000 CPU: 74814.8, 0.00841736/step Wall: 74814.8, 0.00841736/step, 0.476984 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49796000 1834.8388 10364.6689 6885.5197 78.8551 -67642.1550 -585.4244 0.0000 0.0000 21886.6728 -27177.0242 309.2916 -49063.6970 -27004.9350 310.0803 -286.5207 -247.8644 311867.0945 -10.9968 -10.0940 PRESSURE: 49796500 -578.116 -164.425 29.0301 -164.425 -388.428 187.781 29.0301 187.781 47.0603 GPRESSURE: 49796500 -268.218 -77.6298 18.8995 -355.856 -410.727 168.267 -27.4385 44.3837 -178.817 PRESSAVG: 49796500 55.6741 -26.2196 24.8587 -26.2196 -16.8691 -17.8776 24.8587 -17.8776 10.8253 GPRESSAVG: 49796500 54.4397 -24.5096 25.2796 -28.7416 -16.2008 -18.0521 26.4353 -16.199 10.0023 TIMING: 49796500 CPU: 74819, 0.0083555/step Wall: 74819, 0.0083555/step, 0.472318 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49796500 1843.1996 10349.4909 6842.9601 80.1822 -67403.4424 -725.7221 0.0000 0.0000 21869.3307 -27144.0009 309.0466 -49013.3316 -26967.1499 309.5089 -306.4946 -285.9208 312368.4479 16.5434 16.0804 PRESSURE: 49797000 -674.352 198.936 329.338 198.936 -664.824 -161.991 329.338 -161.991 298.151 GPRESSURE: 49797000 -532.144 126.862 287.847 316.728 -719.309 -156.802 380.417 10.7582 328.574 PRESSAVG: 49797000 59.8528 26.6605 15.048 26.6605 -14.0079 15.6814 15.048 15.6814 -1.05883 GPRESSAVG: 49797000 58.5587 25.3019 14.6311 27.5271 -14.564 15.0092 13.4526 15.1637 -1.38502 TIMING: 49797000 CPU: 74823.1, 0.00833244/step Wall: 74823.1, 0.00833244/step, 0.469857 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49797000 1851.7088 10406.4715 6879.4801 90.7976 -67849.8709 -633.3790 0.0000 0.0000 22121.6685 -27133.1234 312.6125 -49254.7919 -26956.8012 309.6820 -347.0085 -307.6263 311099.6090 14.9287 14.2032 LDB: ============= START OF LOAD BALANCING ============== 74826.2 LDB: ============== END OF LOAD BALANCING =============== 74826.2 LDB: =============== DONE WITH MIGRATION ================ 74826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74826.6 LDB: Largest compute 754 load 0.042126 is 14.2% of average load 0.296954 LDB: Average compute 0.010214 is 3.4% of average load 0.296954 LDB: TIME 74826.6 LOAD: AVG 0.296954 MAX 0.317838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74826.6 LOAD: AVG 0.296954 MAX 0.317838 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74826.6 LOAD: AVG 0.296954 MAX 0.312683 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74826.6 LDB: =============== DONE WITH MIGRATION ================ 74826.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49797500 314.589 127.911 197.104 127.911 -133.361 163.236 197.104 163.236 -107.559 GPRESSURE: 49797500 262.111 -57.0509 215.61 -119.573 -189.488 25.8338 234.657 195.817 43.91 PRESSAVG: 49797500 75.455 38.2584 15.3551 38.2584 -77.6713 38.0803 15.3551 38.0803 -19.8598 GPRESSAVG: 49797500 75.9296 34.6219 16.0642 38.5052 -76.8816 35.3849 13.4384 38.4086 -18.2901 TIMING: 49797500 CPU: 74827.4, 0.00840829/step Wall: 74827.4, 0.00840829/step, 0.472966 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49797500 1877.4851 10419.3464 6951.6272 83.7269 -67649.6793 -712.0773 0.0000 0.0000 22036.8698 -26992.7011 311.4141 -49029.5710 -26831.0293 310.8697 24.5563 38.8444 311997.0608 -7.3587 -6.4140 PRESSURE: 49798000 554.91 -174.331 131.902 -174.331 195.746 -202.603 131.902 -202.603 48.0149 GPRESSURE: 49798000 489.268 -213.328 72.9307 -30.4187 356.772 -137.877 282.993 -526.788 -6.33212 PRESSAVG: 49798000 45.907 20.5655 87.6628 20.5655 -21.5627 8.70371 87.6628 8.70371 -12.0744 GPRESSAVG: 49798000 47.6615 21.4802 86.3253 20.0081 -21.6806 8.95132 87.8229 9.50185 -12.7769 TIMING: 49798000 CPU: 74831.5, 0.00839001/step Wall: 74831.5, 0.00839001/step, 0.470773 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49798000 1822.4701 10367.3638 6839.7579 80.3962 -67564.9892 -559.8940 0.0000 0.0000 21870.7056 -27144.1896 309.0660 -49014.8952 -26978.1941 310.5365 266.2236 279.9024 312066.3044 4.0899 4.4013 PRESSURE: 49798500 105.734 353.915 206.359 353.915 -310.249 4.50262 206.359 4.50262 620.703 GPRESSURE: 49798500 84.2826 204.748 183.694 401.832 -264.406 65.236 149.645 -18.6928 713.203 PRESSAVG: 49798500 32.1509 56.3822 108.662 56.3822 -70.5118 -39.2928 108.662 -39.2928 -4.43594 GPRESSAVG: 49798500 32.7829 56.1587 109.954 54.9512 -69.2773 -39.7697 111.38 -40.1313 -5.24565 TIMING: 49798500 CPU: 74835.7, 0.00836619/step Wall: 74835.7, 0.00836619/step, 0.468274 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49798500 1849.4727 10345.9441 6945.6779 87.8349 -67569.9848 -747.0500 0.0000 0.0000 21954.1440 -27133.9613 310.2451 -49088.1053 -26957.0870 310.4074 138.7292 177.6933 310798.0820 -14.2656 -13.9133 LDB: ============= START OF LOAD BALANCING ============== 74839.6 LDB: ============== END OF LOAD BALANCING =============== 74839.6 LDB: =============== DONE WITH MIGRATION ================ 74839.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74840 LDB: Largest compute 754 load 0.039801 is 13.3% of average load 0.298723 LDB: Average compute 0.010238 is 3.4% of average load 0.298723 LDB: TIME 74840 LOAD: AVG 0.298723 MAX 0.320968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74840 LOAD: AVG 0.298723 MAX 0.320968 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74840 LOAD: AVG 0.298723 MAX 0.314939 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74840 LDB: =============== DONE WITH MIGRATION ================ 74840 Info: useSync: 1 useProxySync: 0 PRESSURE: 49799000 -622.376 295.03 367.417 295.03 59.3076 -162.178 367.417 -162.178 298.62 GPRESSURE: 49799000 -553.156 89.1946 467.895 346.483 -49.2879 -132.982 592.799 -79.2976 338.751 PRESSAVG: 49799000 63.6348 -7.96518 66.6782 -7.96518 -41.961 -19.2314 66.6782 -19.2314 7.51794 GPRESSAVG: 49799000 62.7028 -9.70044 66.7858 -7.34768 -43.049 -19.1933 67.9201 -18.4129 8.0514 TIMING: 49799000 CPU: 74839.9, 0.0084121/step Wall: 74839.9, 0.0084121/step, 0.469676 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49799000 1815.1417 10382.5476 6867.6620 86.6477 -67529.8902 -721.8893 0.0000 0.0000 22129.0526 -26970.7278 312.7168 -49099.7804 -26797.0553 310.9827 -88.1494 -87.8977 311065.0650 9.7306 9.2351 PRESSURE: 49799500 185.342 451.889 162.754 451.889 320.065 142.607 162.754 142.607 310.57 GPRESSURE: 49799500 124.756 308.041 123.072 543.532 445.648 104.304 400.303 -60.1243 237.486 PRESSAVG: 49799500 -47.8452 37.6279 82.9294 37.6279 42.1868 -30.7991 82.9294 -30.7991 15.0198 GPRESSAVG: 49799500 -46.3625 41.1502 82.1199 33.1055 43.0935 -30.1498 82.6441 -31.8317 13.9681 TIMING: 49799500 CPU: 74844.1, 0.00830069/step Wall: 74844.1, 0.0083007/step, 0.462303 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49799500 1865.4722 10407.9359 6927.9121 89.4530 -67872.9501 -495.4942 0.0000 0.0000 22062.5743 -27015.0969 311.7774 -49077.6712 -26839.6780 311.3083 271.9920 269.2967 310789.2703 3.1205 3.5664 WRITING COORDINATES TO DCD FILE AT STEP 49800000 WRITING COORDINATES TO RESTART FILE AT STEP 49800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49800000 -144.641 -70.8954 -389.729 -70.8954 521.755 246.773 -389.729 246.773 -239.212 GPRESSURE: 49800000 -42.1382 36.8072 -393.629 -158.376 443.394 193.361 -407.325 105.149 -146.42 PRESSAVG: 49800000 11.6069 64.6272 -19.7128 64.6272 3.50339 -72.4015 -19.7128 -72.4015 -23.8515 GPRESSAVG: 49800000 11.9026 64.3569 -21.265 66.1083 2.78441 -72.4257 -19.3219 -70.6629 -21.0932 TIMING: 49800000 CPU: 74848.3, 0.00840724/step Wall: 74848.3, 0.00840724/step, 0.467069 hours remaining, 3852.597656 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: 49800000 1832.2471 10409.3405 6881.7031 85.5206 -67727.0627 -688.5955 0.0000 0.0000 22105.5879 -27101.2589 312.3852 -49206.8469 -26930.1861 311.0016 45.9673 84.9451 311179.3497 -2.9137 -2.1354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49800000 LDB: ============= START OF LOAD BALANCING ============== 74853 LDB: ============== END OF LOAD BALANCING =============== 74853 LDB: =============== DONE WITH MIGRATION ================ 74853.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74853.4 LDB: Largest compute 754 load 0.038600 is 13.0% of average load 0.297185 LDB: Average compute 0.010200 is 3.4% of average load 0.297185 LDB: TIME 74853.4 LOAD: AVG 0.297185 MAX 0.322263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74853.4 LOAD: AVG 0.297185 MAX 0.322263 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74853.4 LOAD: AVG 0.297185 MAX 0.313063 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74853.4 LDB: =============== DONE WITH MIGRATION ================ 74853.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49800500 127.653 95.6304 168.414 95.6304 -94.9429 -77.2739 168.414 -77.2739 -861.068 GPRESSURE: 49800500 -73.5754 149.461 150.054 145.827 41.4485 -86.2211 362.635 33.5744 -665.773 PRESSAVG: 49800500 32.9907 11.0227 60.1428 11.0227 4.11529 50.6565 60.1428 50.6565 30.5669 GPRESSAVG: 49800500 34.0054 10.557 60.5838 11.7348 6.37594 50.3588 59.6852 51.8607 32.8758 TIMING: 49800500 CPU: 74852.5, 0.00843503/step Wall: 74852.5, 0.00843503/step, 0.467441 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49800500 1883.4061 10181.2977 6827.1741 82.6310 -67655.4323 -631.8495 0.0000 0.0000 22058.6951 -27254.0778 311.7226 -49312.7729 -27075.2691 309.8677 -276.1195 -232.6331 310724.3895 22.5577 24.4190 PRESSURE: 49801000 -162.119 -101.401 208.302 -101.401 162.713 13.9354 208.302 13.9354 -338.665 GPRESSURE: 49801000 -227.327 53.3829 142.105 -85.4703 85.6035 15.0704 213.395 35.4977 -154.098 PRESSAVG: 49801000 -20.2825 30.6846 37.7693 30.6846 -11.1632 46.922 37.7693 46.922 -39.0129 GPRESSAVG: 49801000 -19.6734 29.5347 38.6754 31.8561 -8.96104 45.2007 37.5266 46.2379 -38.3234 TIMING: 49801000 CPU: 74856.7, 0.00834229/step Wall: 74856.7, 0.00834229/step, 0.461143 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49801000 1865.8779 10294.2833 6874.8216 98.1923 -67595.4295 -749.1570 0.0000 0.0000 21986.8114 -27224.6000 310.7067 -49211.4114 -27055.7340 310.3207 -112.6903 -98.6072 312526.3025 -23.4862 -22.3193 PRESSURE: 49801500 664.725 -111.712 -532.664 -111.712 379.492 -275.041 -532.664 -275.041 -237.01 GPRESSURE: 49801500 669.732 -99.8967 -514.649 -47.9629 420.239 -234.964 -413.008 -162.354 -166.98 PRESSAVG: 49801500 36.4601 15.45 -3.23314 15.45 -26.7021 19.4316 -3.23314 19.4316 7.5734 GPRESSAVG: 49801500 36.1374 16.8288 -5.09478 16.7609 -26.0253 20.6798 -0.916039 20.1478 7.03878 TIMING: 49801500 CPU: 74860.9, 0.00836448/step Wall: 74860.9, 0.00836448/step, 0.461208 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49801500 1911.0572 10423.5852 6905.0652 79.7303 -67746.7056 -540.0340 0.0000 0.0000 21659.9362 -27307.3656 306.0875 -48967.3017 -27152.4088 309.4506 269.0690 307.6638 311323.9377 5.7771 5.7169 LDB: ============= START OF LOAD BALANCING ============== 74866.5 LDB: ============== END OF LOAD BALANCING =============== 74866.5 LDB: =============== DONE WITH MIGRATION ================ 74866.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74866.8 LDB: Largest compute 832 load 0.037163 is 12.5% of average load 0.297196 LDB: Average compute 0.010212 is 3.4% of average load 0.297196 LDB: TIME 74866.8 LOAD: AVG 0.297196 MAX 0.328582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74866.8 LOAD: AVG 0.297196 MAX 0.328582 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74866.8 LOAD: AVG 0.297196 MAX 0.312819 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74866.8 LDB: =============== DONE WITH MIGRATION ================ 74866.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49802000 -474.972 -321.534 -71.4046 -321.534 270.347 243.406 -71.4046 243.406 -188.361 GPRESSURE: 49802000 -423.674 -287.053 -24.7857 -406.026 176.253 257.831 -120.848 102.359 -90.0495 PRESSAVG: 49802000 -55.7417 61.8117 4.93998 61.8117 106.74 -17.7038 4.93998 -17.7038 24.2648 GPRESSAVG: 49802000 -57.2057 63.0129 5.27235 59.3113 106.767 -18.2499 5.05444 -18.1024 22.3033 TIMING: 49802000 CPU: 74865.1, 0.00845056/step Wall: 74865.1, 0.00845056/step, 0.464781 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49802000 1863.8425 10299.7633 6894.7612 73.1470 -68000.5843 -441.7671 0.0000 0.0000 21877.6869 -27433.1506 309.1646 -49310.8375 -27261.2868 310.1416 -130.9955 -112.4903 310983.7808 25.0878 23.9549 PRESSURE: 49802500 -752.987 183.343 283.819 183.343 105.4 -52.9412 283.819 -52.9412 -340.932 GPRESSURE: 49802500 -570.664 50.4173 225.951 157.008 -60.5289 80.1695 67.1668 -1.95099 -288.277 PRESSAVG: 49802500 -16.8337 1.6889 -2.67264 1.6889 -3.59665 -29.1992 -2.67264 -29.1992 10.0813 GPRESSAVG: 49802500 -15.4365 1.51934 -3.58892 0.991638 -5.16444 -32.535 -1.01383 -28.571 9.28394 TIMING: 49802500 CPU: 74869.3, 0.00833888/step Wall: 74869.3, 0.00833888/step, 0.45748 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49802500 1851.3605 10309.8304 6923.9253 84.7738 -67436.7183 -948.7541 0.0000 0.0000 22070.8641 -27144.7182 311.8945 -49215.5823 -26973.2922 309.3257 -329.5063 -306.4903 311172.0311 -3.4497 -3.7723 PRESSURE: 49803000 -332.62 -16.4032 413.752 -16.4032 -503.397 -518.322 413.752 -518.322 -127.092 GPRESSURE: 49803000 -431.196 202.849 612.007 -57.453 -316.235 -368.55 346.832 -432.341 -160.257 PRESSAVG: 49803000 -11.1938 17.3285 89.6556 17.3285 5.06805 -17.5232 89.6556 -17.5232 -10.7801 GPRESSAVG: 49803000 -11.1146 18.6095 87.653 17.2293 7.43317 -15.8344 87.8484 -16.0239 -12.0913 TIMING: 49803000 CPU: 74873.4, 0.00835274/step Wall: 74873.4, 0.00835274/step, 0.457081 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49803000 1920.5033 10426.3264 6866.1394 70.1970 -67617.1259 -801.4067 0.0000 0.0000 21986.7947 -27148.5717 310.7065 -49135.3665 -26978.9442 310.2591 -321.0363 -302.5627 311685.4890 -5.6353 -5.2576 PRESSURE: 49803500 329.235 -39.034 234.303 -39.034 -380.971 -155.935 234.303 -155.935 -8.15134 GPRESSURE: 49803500 162.995 -75.917 302.937 -126.623 -268.712 -183.273 285.096 -190.411 158.743 PRESSAVG: 49803500 -9.3459 29.061 31.0403 29.061 14.9345 -43.1515 31.0403 -43.1515 2.09957 GPRESSAVG: 49803500 -8.69954 29.1662 32.0904 28.056 14.6771 -45.1547 30.7901 -41.6506 2.93506 TIMING: 49803500 CPU: 74877.6, 0.00831866/step Wall: 74877.6, 0.00831866/step, 0.45406 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49803500 1951.3289 10393.1758 6902.2863 76.4508 -67700.7942 -684.9540 0.0000 0.0000 22069.5850 -26992.9214 311.8764 -49062.5064 -26818.4291 311.5639 -19.9625 17.6756 311511.6170 2.5627 2.9709 LDB: ============= START OF LOAD BALANCING ============== 74879.8 LDB: ============== END OF LOAD BALANCING =============== 74879.8 LDB: =============== DONE WITH MIGRATION ================ 74879.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74880.2 LDB: Largest compute 754 load 0.039356 is 13.3% of average load 0.296775 LDB: Average compute 0.010167 is 3.4% of average load 0.296775 LDB: TIME 74880.2 LOAD: AVG 0.296775 MAX 0.320583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74880.2 LOAD: AVG 0.296775 MAX 0.320583 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74880.2 LOAD: AVG 0.296775 MAX 0.312827 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74880.2 LDB: =============== DONE WITH MIGRATION ================ 74880.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49804000 -453.387 34.8007 -16.5986 34.8007 86.4854 -7.20096 -16.5986 -7.20096 211.931 GPRESSURE: 49804000 -290.721 129.066 95.0663 -119.281 137.833 86.185 -116.78 -39.8243 86.0674 PRESSAVG: 49804000 5.7989 56.8068 -9.72749 56.8068 4.9561 -51.5873 -9.72749 -51.5873 40.1317 GPRESSAVG: 49804000 6.12617 57.3982 -9.93666 57.6217 5.83857 -50.2054 -10.3693 -50.5743 40.2853 TIMING: 49804000 CPU: 74881.8, 0.00840918/step Wall: 74881.8, 0.00840918/step, 0.457833 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49804000 1893.1633 10339.2286 6942.5448 74.7780 -67795.6837 -508.3336 0.0000 0.0000 22174.9931 -26879.3096 313.3660 -49054.3027 -26701.8808 311.2479 -51.6568 -22.2736 311538.8438 16.9622 17.4167 PRESSURE: 49804500 -81.6239 159.02 334.397 159.02 -677.583 286.441 334.397 286.441 -278.005 GPRESSURE: 49804500 -55.5948 151.472 283.505 127.37 -619.213 195.064 24.6393 297.072 -331.705 PRESSAVG: 49804500 -3.39735 30.9719 22.0613 30.9719 -11.7443 -30.856 22.0613 -30.856 3.93109 GPRESSAVG: 49804500 -2.81042 31.8546 20.8142 28.9043 -10.9409 -29.9662 22.0636 -31.6568 4.40615 TIMING: 49804500 CPU: 74886, 0.00837997/step Wall: 74886, 0.00837997/step, 0.455079 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49804500 1859.8534 10341.6121 6950.8305 84.4397 -67482.1775 -843.8745 0.0000 0.0000 22121.2201 -26968.0961 312.6061 -49089.3162 -26792.9565 311.7584 -345.7372 -335.5043 310956.6605 -3.7368 -3.1151 WRITING COORDINATES TO DCD FILE AT STEP 49805000 WRITING COORDINATES TO RESTART FILE AT STEP 49805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49805000 -282.55 8.76298 292.655 8.76298 -472.158 -140.176 292.655 -140.176 -623.852 GPRESSURE: 49805000 -204.568 -10.7588 271.941 42.4142 -516.464 -137.204 292.521 71.8065 -590.876 PRESSAVG: 49805000 86.7654 17.6959 85.86 17.6959 -76.9381 62.5027 85.86 62.5027 -2.43614 GPRESSAVG: 49805000 86.4482 16.6801 85.4146 19.15 -75.7636 62.4738 83.9809 64.7779 -3.89795 TIMING: 49805000 CPU: 74890.3, 0.00855223/step Wall: 74890.3, 0.00855223/step, 0.463246 hours remaining, 3852.597656 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: 49805000 1889.8473 10404.5013 6903.0355 88.2899 -67241.1319 -861.6900 0.0000 0.0000 22000.1753 -26816.9726 310.8956 -48817.1479 -26641.2949 311.9378 -459.5200 -437.3027 311770.0733 2.4637 2.2622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49805000 LDB: ============= START OF LOAD BALANCING ============== 74893.3 LDB: ============== END OF LOAD BALANCING =============== 74893.3 LDB: =============== DONE WITH MIGRATION ================ 74893.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74893.7 LDB: Largest compute 754 load 0.040121 is 13.5% of average load 0.296724 LDB: Average compute 0.010208 is 3.4% of average load 0.296724 LDB: TIME 74893.7 LOAD: AVG 0.296724 MAX 0.320207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74893.7 LOAD: AVG 0.296724 MAX 0.320207 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74893.7 LOAD: AVG 0.296724 MAX 0.312987 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74893.7 LDB: =============== DONE WITH MIGRATION ================ 74893.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49805500 -491.027 188.643 -18.9414 188.643 -131.713 493.504 -18.9414 493.504 194.072 GPRESSURE: 49805500 -378.241 17.9935 -69.8642 146.663 -208.344 375.878 -10.2114 254.534 205.606 PRESSAVG: 49805500 42.5248 49.0477 24.6441 49.0477 -43.6009 17.6826 24.6441 17.6826 -24.239 GPRESSAVG: 49805500 42.9975 48.3924 24.2975 49.3439 -45.5844 18.2093 24.3377 14.9241 -26.0474 TIMING: 49805500 CPU: 74894.4, 0.00836966/step Wall: 74894.4, 0.00836966/step, 0.452194 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49805500 1934.2318 10273.1098 6867.8593 84.4713 -67608.6141 -731.6330 0.0000 0.0000 22076.0196 -27104.5553 311.9674 -49180.5749 -26923.9552 311.5510 -142.8894 -126.9930 310903.4101 -8.4384 -9.5447 PRESSURE: 49806000 42.3016 202.061 398.007 202.061 87.0096 -67.5286 398.007 -67.5286 -316.562 GPRESSURE: 49806000 196.475 114.971 372.098 180.206 -53.3458 -107.787 184.276 145.068 -231.779 PRESSAVG: 49806000 34.8484 112.975 25.8322 112.975 -14.5047 -19.8866 25.8322 -19.8866 14.3418 GPRESSAVG: 49806000 35.619 113.437 27.4295 111.991 -16.2697 -20.282 26.4229 -18.509 13.1018 TIMING: 49806000 CPU: 74898.6, 0.0083517/step Wall: 74898.6, 0.0083517/step, 0.450064 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49806000 1812.9136 10359.4092 6946.0276 79.8263 -67513.4660 -825.8449 0.0000 0.0000 21978.4308 -27162.7033 310.5883 -49141.1342 -26988.6193 311.4639 -62.4170 -29.5499 310837.2873 11.5618 10.8170 PRESSURE: 49806500 103.029 287.546 68.0029 287.546 -326.359 -313.251 68.0029 -313.251 -59.7651 GPRESSURE: 49806500 -10.1616 312.031 43.0645 170.502 -63.0494 -338.332 52.3936 -70.1391 -119.402 PRESSAVG: 49806500 62.478 67.4753 34.8056 67.4753 -47.8243 -74.365 34.8056 -74.365 5.13007 GPRESSAVG: 49806500 62.0726 69.2384 34.5586 66.127 -46.0075 -74.7553 33.7641 -73.2735 3.5944 TIMING: 49806500 CPU: 74902.8, 0.00835259/step Wall: 74902.8, 0.00835259/step, 0.448952 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49806500 1863.9485 10488.8537 6918.2268 100.9980 -67702.6835 -630.6302 0.0000 0.0000 21975.1505 -26986.1363 310.5419 -48961.2868 -26803.2420 310.2954 -94.3650 -64.2044 312392.3511 6.5946 6.5531 LDB: ============= START OF LOAD BALANCING ============== 74906.7 LDB: ============== END OF LOAD BALANCING =============== 74906.7 LDB: =============== DONE WITH MIGRATION ================ 74906.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74907.1 LDB: Largest compute 754 load 0.040577 is 13.6% of average load 0.297488 LDB: Average compute 0.010197 is 3.4% of average load 0.297488 LDB: TIME 74907.1 LOAD: AVG 0.297488 MAX 0.322212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74907.1 LOAD: AVG 0.297488 MAX 0.322212 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74907.1 LOAD: AVG 0.297488 MAX 0.313742 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74907.1 LDB: =============== DONE WITH MIGRATION ================ 74907.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49807000 -165.727 307.636 -135.234 307.636 -446.318 278.941 -135.234 278.941 -344.284 GPRESSURE: 49807000 -155.704 231.094 -73.5565 62.4128 -485.619 414.922 -201.99 239.014 -297.148 PRESSAVG: 49807000 83.9875 30.8221 13.0358 30.8221 -64.6332 -10.3537 13.0358 -10.3537 0.193855 GPRESSAVG: 49807000 82.0457 30.5323 15.1161 30.5637 -65.3398 -8.41432 13.1741 -10.314 -0.207515 TIMING: 49807000 CPU: 74907, 0.00841866/step Wall: 74907, 0.00841866/step, 0.451334 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49807000 1866.1712 10374.8668 6908.4342 79.7302 -67750.7343 -648.7613 0.0000 0.0000 21940.6770 -27229.6162 310.0548 -49170.2932 -27051.9470 310.8332 -318.7764 -312.8239 312245.9280 6.5160 5.4995 PRESSURE: 49807500 -521.584 293.11 -208.964 293.11 -333.411 127.867 -208.964 127.867 -98.8277 GPRESSURE: 49807500 -425.717 359.137 -200.709 136.6 -399.013 118.855 -52.5366 263.605 -40.603 PRESSAVG: 49807500 80.8695 -7.7052 44.0689 -7.7052 -90.8165 -31.2265 44.0689 -31.2265 26.592 GPRESSAVG: 49807500 80.7221 -4.8669 44.0518 -7.64306 -89.8193 -33.1567 44.867 -28.6278 26.6539 TIMING: 49807500 CPU: 74911.2, 0.00833546/step Wall: 74911.2, 0.00833546/step, 0.445715 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49807500 1841.6915 10269.8233 6887.9521 79.2456 -67365.1508 -990.6211 0.0000 0.0000 22101.3405 -27175.7187 312.3252 -49277.0592 -26995.1228 310.7486 -317.9408 -288.4443 311482.1157 5.5483 5.8522 PRESSURE: 49808000 100.464 -294.404 -185.694 -294.404 334.315 5.67598 -185.694 5.67598 -182.214 GPRESSURE: 49808000 118.511 -186.088 -284.756 -360.62 253.102 -78.6921 -158.806 -134.926 -36.6317 PRESSAVG: 49808000 -19.7871 52.1503 -15.8381 52.1503 -10.833 -40.5146 -15.8381 -40.5146 -1.53891 GPRESSAVG: 49808000 -20.601 53.5662 -16.5155 52.247 -9.7611 -39.7934 -16.1652 -40.8743 -0.197632 TIMING: 49808000 CPU: 74915.4, 0.00835549/step Wall: 74915.4, 0.00835549/step, 0.445626 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49808000 1884.1622 10417.7372 6851.3881 90.6615 -67432.3659 -697.0670 0.0000 0.0000 21914.7460 -26970.7379 309.6883 -48885.4838 -26800.5429 310.8979 84.1884 111.6604 312194.2282 -10.7196 -10.1866 LDB: ============= START OF LOAD BALANCING ============== 74920.1 LDB: ============== END OF LOAD BALANCING =============== 74920.1 LDB: =============== DONE WITH MIGRATION ================ 74920.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74920.4 LDB: Largest compute 754 load 0.038665 is 13.0% of average load 0.296756 LDB: Average compute 0.010208 is 3.4% of average load 0.296756 LDB: TIME 74920.4 LOAD: AVG 0.296756 MAX 0.320729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74920.4 LOAD: AVG 0.296756 MAX 0.320729 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74920.4 LOAD: AVG 0.296756 MAX 0.312933 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74920.4 LDB: =============== DONE WITH MIGRATION ================ 74920.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49808500 468.689 169.009 -23.2489 169.009 -302.197 178.957 -23.2489 178.957 -197.069 GPRESSURE: 49808500 360.637 63.8455 16.2385 52.0267 -284.268 55.6371 168.242 133.527 -77.2238 PRESSAVG: 49808500 4.27025 -31.0805 21.9504 -31.0805 -70.5437 9.81179 21.9504 9.81179 -1.07616 GPRESSAVG: 49808500 5.11072 -30.4125 22.5694 -28.4059 -69.0028 11.6158 22.1527 8.09022 -0.0922146 TIMING: 49808500 CPU: 74919.5, 0.00837377/step Wall: 74919.5, 0.00837377/step, 0.445438 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49808500 1890.1137 10511.8441 6855.4512 92.1670 -67842.4997 -416.1901 0.0000 0.0000 21938.2405 -26970.8733 310.0204 -48909.1138 -26792.4376 310.6912 -10.1922 -0.2848 311370.1518 -22.4499 -21.3281 PRESSURE: 49809000 243.233 158.899 -439.425 158.899 252.205 188.885 -439.425 188.885 -34.8035 GPRESSURE: 49809000 253.785 235.888 -510.303 83.7606 297.8 305.325 -433.188 -84.3889 -45.8217 PRESSAVG: 49809000 34.8881 41.1613 -1.98449 41.1613 -41.9596 -7.0898 -1.98449 -7.0898 -18.1055 GPRESSAVG: 49809000 34.3676 39.7081 -3.01714 43.2676 -41.7158 -8.80211 -4.32232 -7.25972 -16.2881 TIMING: 49809000 CPU: 74923.7, 0.00837594/step Wall: 74923.7, 0.00837594/step, 0.44439 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49809000 1857.1903 10243.0193 6959.8694 82.7930 -67757.2464 -443.4344 0.0000 0.0000 21992.8968 -27064.9120 310.7927 -49057.8088 -26888.3815 310.5395 153.5447 168.5878 311882.1035 -8.3923 -7.8788 PRESSURE: 49809500 445.925 -56.9483 -101.725 -56.9483 128.696 279.953 -101.725 279.953 770.404 GPRESSURE: 49809500 701.915 77.8618 -130.316 40.9413 89.0328 345.559 28.8007 205.396 585.974 PRESSAVG: 49809500 1.11826 27.1001 -85.0477 27.1001 -53.9895 -59.7222 -85.0477 -59.7222 14.9742 GPRESSAVG: 49809500 0.929659 28.4571 -83.6331 27.8216 -54.0682 -57.8628 -85.6638 -58.5385 12.4755 TIMING: 49809500 CPU: 74927.9, 0.00839357/step Wall: 74927.9, 0.00839357/step, 0.44416 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49809500 1847.1860 10286.0777 6881.1829 90.5309 -67617.6331 -605.8810 0.0000 0.0000 22147.4108 -26971.1257 312.9762 -49118.5366 -26801.4234 311.5898 448.3418 458.9737 312397.2844 -12.6324 -13.5543 LDB: ============= START OF LOAD BALANCING ============== 74933.5 LDB: ============== END OF LOAD BALANCING =============== 74933.5 LDB: =============== DONE WITH MIGRATION ================ 74933.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74933.8 LDB: Largest compute 2937 load 0.041902 is 14.1% of average load 0.296485 LDB: Average compute 0.010180 is 3.4% of average load 0.296485 LDB: TIME 74933.8 LOAD: AVG 0.296485 MAX 0.321245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74933.8 LOAD: AVG 0.296485 MAX 0.321245 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74933.8 LOAD: AVG 0.296485 MAX 0.31274 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74933.9 LDB: =============== DONE WITH MIGRATION ================ 74933.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49810000 WRITING COORDINATES TO RESTART FILE AT STEP 49810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49810000 -123.217 22.1121 314.067 22.1121 39.527 -182.394 314.067 -182.394 425.387 GPRESSURE: 49810000 -221.927 108.293 302.668 92.0674 286.925 -253.925 384.852 -115.116 293.826 PRESSAVG: 49810000 5.21822 -19.695 -90.9916 -19.695 5.79422 -13.6252 -90.9916 -13.6252 8.01345 GPRESSAVG: 49810000 2.82379 -20.101 -89.4896 -21.2571 5.4119 -13.5235 -91.4397 -11.4204 10.0288 TIMING: 49810000 CPU: 74932.1, 0.00843203/step Wall: 74932.1, 0.00843203/step, 0.445024 hours remaining, 3852.597656 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: 49810000 1853.1425 10323.7167 6907.6076 82.1732 -67626.5368 -650.5028 0.0000 0.0000 22109.2477 -27001.1519 312.4369 -49110.3996 -26823.2120 310.3622 113.8991 119.6079 311967.1259 6.3420 6.0882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49810000 PRESSURE: 49810500 -257.298 278.002 88.375 278.002 283.461 -399.836 88.375 -399.836 410.352 GPRESSURE: 49810500 -201.698 342.223 -39.1614 203.301 99.3888 -380.558 191.55 -341.855 587.169 PRESSAVG: 49810500 -7.15725 3.69143 -56.5369 3.69143 61.6547 -6.25679 -56.5369 -6.25679 4.66794 GPRESSAVG: 49810500 -6.20366 4.3591 -58.3569 4.093 62.7042 -6.67697 -53.7267 -5.28362 4.56305 TIMING: 49810500 CPU: 74936.4, 0.0084173/step Wall: 74936.4, 0.0084173/step, 0.443077 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49810500 1913.5220 10267.6269 6800.4309 81.6913 -67685.8514 -621.2957 0.0000 0.0000 22106.5550 -27137.3209 312.3989 -49243.8759 -26961.6253 310.8279 145.5050 161.6199 310944.3395 19.7218 20.3545 PRESSURE: 49811000 -634.426 147.634 199.005 147.634 -435.457 165.44 199.005 165.44 -596.349 GPRESSURE: 49811000 -738.153 5.78553 219.844 246.056 -378.438 274.302 79.6563 233.744 -539.332 PRESSAVG: 49811000 -22.215 57.5421 -19.5781 57.5421 36.5323 -20.3837 -19.5781 -20.3837 4.50104 GPRESSAVG: 49811000 -25.9724 58.3557 -19.5196 56.8715 37.2724 -18.5245 -20.4004 -22.1398 4.6471 TIMING: 49811000 CPU: 74940.6, 0.00845708/step Wall: 74940.6, 0.00845708/step, 0.443997 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49811000 1901.4633 10421.1715 6923.3637 83.6261 -67713.4430 -863.6167 0.0000 0.0000 22120.1315 -27127.3036 312.5907 -49247.4351 -26955.0640 311.2208 -555.4104 -551.9743 311125.8292 6.2728 5.3157 PRESSURE: 49811500 62.8509 214.317 343.039 214.317 131.869 -294.674 343.039 -294.674 22.8948 GPRESSURE: 49811500 55.7863 204.105 324.768 95.4855 173.265 -290.643 309.131 -289.572 13.6201 PRESSAVG: 49811500 -4.64422 -22.9887 29.6502 -22.9887 -3.67759 6.11502 29.6502 6.11502 5.57082 GPRESSAVG: 49811500 -4.74622 -23.1299 30.2948 -24.0576 -1.81806 5.24893 27.7544 5.31274 3.9682 TIMING: 49811500 CPU: 74944.8, 0.00841878/step Wall: 74944.8, 0.00841878/step, 0.440817 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49811500 1891.0954 10406.5822 6872.7490 83.6912 -67791.3292 -606.1848 0.0000 0.0000 21823.0837 -27320.3126 308.3930 -49143.3962 -27155.5280 310.3492 72.5383 80.8905 310871.1066 -0.9170 -0.8654 LDB: ============= START OF LOAD BALANCING ============== 74947 LDB: ============== END OF LOAD BALANCING =============== 74947 LDB: =============== DONE WITH MIGRATION ================ 74947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74947.4 LDB: Largest compute 128 load 0.037500 is 12.6% of average load 0.298035 LDB: Average compute 0.010224 is 3.4% of average load 0.298035 LDB: TIME 74947.4 LOAD: AVG 0.298035 MAX 0.322011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74947.4 LOAD: AVG 0.298035 MAX 0.322011 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74947.4 LOAD: AVG 0.298035 MAX 0.314173 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74947.4 LDB: =============== DONE WITH MIGRATION ================ 74947.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49812000 167.057 198.758 119.534 198.758 -225.263 -54.8124 119.534 -54.8124 184.788 GPRESSURE: 49812000 71.2218 187.928 206.759 10.5428 -193.54 -90.669 -46.9467 -134.927 225.779 PRESSAVG: 49812000 -7.78514 9.94561 54.718 9.94561 15.04 -21.4062 54.718 -21.4062 2.78612 GPRESSAVG: 49812000 -9.02255 11.875 52.7795 8.56181 15.1181 -22.2047 55.7118 -20.0358 3.80072 TIMING: 49812000 CPU: 74949, 0.00841911/step Wall: 74949, 0.00841911/step, 0.439665 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49812000 1855.6530 10307.2978 6874.2663 77.9850 -67774.3354 -791.5231 0.0000 0.0000 22148.9773 -27301.6791 312.9984 -49450.6563 -27120.9391 309.6756 42.1940 34.4868 311042.3216 3.3470 3.2988 PRESSURE: 49812500 175.738 15.8601 -99.2163 15.8601 -130.715 -130.934 -99.2163 -130.934 136.28 GPRESSURE: 49812500 -68.9627 121.693 -173.732 -31.55 -89.2563 -196.546 -37.2813 16.0266 355.273 PRESSAVG: 49812500 50.5273 58.3048 44.2165 58.3048 -65.3683 -42.4476 44.2165 -42.4476 -5.67938 GPRESSAVG: 49812500 52.0713 58.2067 45.7955 59.4125 -66.6724 -42.0492 45.4394 -42.4888 -5.98294 TIMING: 49812500 CPU: 74953.2, 0.00840597/step Wall: 74953.2, 0.00840597/step, 0.437811 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49812500 1843.5183 10443.3830 6847.4754 80.4642 -67629.0854 -591.1290 0.0000 0.0000 21864.2420 -27141.1315 308.9746 -49005.3735 -26976.5225 310.2664 60.4344 65.6848 311080.5376 -6.8401 -6.8614 PRESSURE: 49813000 -1127.87 -32.0386 15.9073 -32.0386 -721.754 133.934 15.9073 133.934 -450.163 GPRESSURE: 49813000 -1186.29 -173.098 150.15 -26.4433 -644.443 193.133 175.413 -74.7623 -418.276 PRESSAVG: 49813000 83.0163 73.936 84.1022 73.936 -70.9799 11.6223 84.1022 11.6223 -3.97482 GPRESSAVG: 49813000 82.6701 74.2686 83.329 74.9903 -70.1072 11.0876 82.7843 11.6399 -5.62739 TIMING: 49813000 CPU: 74957.4, 0.00844226/step Wall: 74957.4, 0.00844226/step, 0.438529 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49813000 1900.2978 10306.7843 6878.5931 81.3602 -67851.9681 -636.1715 0.0000 0.0000 21890.0331 -27431.0711 309.3391 -49321.1041 -27254.7295 309.7866 -766.5959 -749.6707 311186.4792 2.6872 2.3119 LDB: ============= START OF LOAD BALANCING ============== 74960.5 LDB: ============== END OF LOAD BALANCING =============== 74960.5 LDB: =============== DONE WITH MIGRATION ================ 74960.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74960.8 LDB: Largest compute 754 load 0.039701 is 13.3% of average load 0.298664 LDB: Average compute 0.010271 is 3.4% of average load 0.298664 LDB: TIME 74960.8 LOAD: AVG 0.298664 MAX 0.321396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74960.9 LOAD: AVG 0.298664 MAX 0.321396 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74960.9 LOAD: AVG 0.298664 MAX 0.314827 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74960.9 LDB: =============== DONE WITH MIGRATION ================ 74960.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49813500 -77.1407 300.484 -104.515 300.484 -122.326 556.26 -104.515 556.26 -703.949 GPRESSURE: 49813500 -157.449 285.836 -160.33 150.976 -119.641 651.665 50.9846 587.846 -628.224 PRESSAVG: 49813500 13.7855 -7.72998 -14.9131 -7.72998 24.393 16.2149 -14.9131 16.2149 -10.9446 GPRESSAVG: 49813500 14.0385 -6.97135 -14.488 -7.6313 23.2688 16.944 -15.7431 15.2136 -10.169 TIMING: 49813500 CPU: 74961.7, 0.0084659/step Wall: 74961.7, 0.0084659/step, 0.438581 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49813500 1861.2263 10432.0885 6875.7177 87.5077 -67413.5110 -909.7819 0.0000 0.0000 21786.0682 -27280.6845 307.8699 -49066.7527 -27104.6401 310.0174 -301.1387 -301.7713 310228.8649 9.0779 9.0461 PRESSURE: 49814000 89.4664 -95.7749 -144.236 -95.7749 -419.32 70.9728 -144.236 70.9728 -186.35 GPRESSURE: 49814000 11.8209 202.369 -294.822 -113.109 -450.577 32.035 -178.971 68.1184 -93.2791 PRESSAVG: 49814000 120.351 35.8505 26.8426 35.8505 -80.4924 40.2251 26.8426 40.2251 30.3037 GPRESSAVG: 49814000 121.758 34.866 24.9719 34.536 -82.2224 38.2213 25.9016 41.2618 31.149 TIMING: 49814000 CPU: 74965.9, 0.00839666/step Wall: 74965.9, 0.00839666/step, 0.433827 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49814000 1893.5198 10320.3131 6837.8852 81.3215 -67687.8126 -649.5410 0.0000 0.0000 21852.2751 -27352.0389 308.8055 -49204.3140 -27178.1229 308.4226 -172.0678 -177.3450 309103.6830 23.3875 23.5614 PRESSURE: 49814500 -251.032 -119.136 -397.804 -119.136 90.3358 264.678 -397.804 264.678 -480.422 GPRESSURE: 49814500 -167.127 -221.656 -637.436 45.8566 11.2734 362.416 -332.184 162.565 -430.698 PRESSAVG: 49814500 17.7103 71.9879 -27.7916 71.9879 23.7636 7.50016 -27.7916 7.50016 -6.24991 GPRESSAVG: 49814500 18.2242 71.8059 -27.7957 70.0789 24.4094 7.49908 -25.2249 7.69337 -6.67927 TIMING: 49814500 CPU: 74970.1, 0.00841515/step Wall: 74970.1, 0.00841515/step, 0.433614 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49814500 1904.6239 10407.6703 6864.0068 84.1261 -67954.2850 -622.0742 0.0000 0.0000 21984.0629 -27331.8692 310.6679 -49315.9321 -27158.0615 309.8839 -213.7060 -195.5171 310913.7592 11.7413 11.9848 LDB: ============= START OF LOAD BALANCING ============== 74974 LDB: ============== END OF LOAD BALANCING =============== 74974 LDB: =============== DONE WITH MIGRATION ================ 74974 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74974.3 LDB: Largest compute 754 load 0.039540 is 13.3% of average load 0.298221 LDB: Average compute 0.010230 is 3.4% of average load 0.298221 LDB: TIME 74974.3 LOAD: AVG 0.298221 MAX 0.318931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74974.3 LOAD: AVG 0.298221 MAX 0.318931 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74974.3 LOAD: AVG 0.298221 MAX 0.314556 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74974.3 LDB: =============== DONE WITH MIGRATION ================ 74974.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49815000 WRITING COORDINATES TO RESTART FILE AT STEP 49815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49815000 -5.66717 -365.878 -95.9314 -365.878 -358.358 -85.1868 -95.9314 -85.1868 223.638 GPRESSURE: 49815000 -97.5824 -340.015 -233.496 -56.2251 -226.195 -97.3889 -220.162 23.466 234.435 PRESSAVG: 49815000 32.9368 23.3695 -44.7362 23.3695 -3.4791 6.28961 -44.7362 6.28961 2.58331 GPRESSAVG: 49815000 33.0173 22.9102 -45.2303 26.2429 -0.322783 7.03044 -44.7303 6.00367 0.909482 TIMING: 49815000 CPU: 74974.3, 0.00842391/step Wall: 74974.3, 0.00842391/step, 0.432895 hours remaining, 3852.597656 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: 49815000 1851.9078 10365.9781 6836.8293 76.4809 -68066.7784 -497.6173 0.0000 0.0000 22068.0652 -27365.1344 311.8550 -49433.1996 -27194.9860 310.1486 -46.7956 -29.7809 311477.6983 10.6803 11.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49815000 PRESSURE: 49815500 -103.263 348.1 259.397 348.1 -658.453 102.869 259.397 102.869 -590.624 GPRESSURE: 49815500 -47.9341 336.126 265.358 175.337 -589.588 67.6487 166.561 -79.5136 -637.485 PRESSAVG: 49815500 1.05772 18.4731 13.2949 18.4731 24.7457 6.25258 13.2949 6.25258 10.08 GPRESSAVG: 49815500 -0.25899 18.4249 15.3005 17.6886 24.2162 5.53799 13.3732 4.04662 9.50497 TIMING: 49815500 CPU: 74978.5, 0.00837326/step Wall: 74978.5, 0.00837326/step, 0.42913 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49815500 1863.4840 10353.7440 6905.4672 83.8599 -67616.1251 -858.3374 0.0000 0.0000 22031.5024 -27236.4051 311.3383 -49267.9075 -27062.8642 308.8503 -450.7802 -425.0024 310534.2320 11.9611 11.1541 PRESSURE: 49816000 127.191 -26.344 51.8711 -26.344 -2.15378 -8.37787 51.8711 -8.37787 317.749 GPRESSURE: 49816000 187.664 -81.2906 -215.525 34.151 145.387 -52.7689 32.2496 221.971 208.34 PRESSAVG: 49816000 25.5028 33.9069 -33.2822 33.9069 -57.9315 -56.052 -33.2822 -56.052 13.612 GPRESSAVG: 49816000 24.3747 33.821 -32.7258 32.9281 -58.5959 -56.3626 -33.0129 -53.5632 14.4253 TIMING: 49816000 CPU: 74982.7, 0.00838795/step Wall: 74982.7, 0.00838795/step, 0.428718 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49816000 1885.5836 10278.8095 6860.2058 82.8758 -67957.5606 -555.5293 0.0000 0.0000 21935.2522 -27470.3630 309.9781 -49405.6152 -27287.7518 310.0873 147.5954 180.4636 310702.8445 -6.2722 -6.5986 LDB: ============= START OF LOAD BALANCING ============== 74987.4 LDB: ============== END OF LOAD BALANCING =============== 74987.4 LDB: =============== DONE WITH MIGRATION ================ 74987.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74987.7 LDB: Largest compute 144 load 0.040179 is 13.5% of average load 0.296571 LDB: Average compute 0.010203 is 3.4% of average load 0.296571 LDB: TIME 74987.7 LOAD: AVG 0.296571 MAX 0.327254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 74987.7 LOAD: AVG 0.296571 MAX 0.327254 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 74987.8 LOAD: AVG 0.296571 MAX 0.312775 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 74987.8 LDB: =============== DONE WITH MIGRATION ================ 74987.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49816500 201.282 -117.919 68.9378 -117.919 66.3945 -4.97477 68.9378 -4.97477 425.152 GPRESSURE: 49816500 282.855 -119.196 -48.8347 67.2689 264.442 98.084 -44.0183 -82.8341 288.498 PRESSAVG: 49816500 52.9366 11.5701 -29.1748 11.5701 -103.182 60.7026 -29.1748 60.7026 -10.3095 GPRESSAVG: 49816500 53.4201 10.8435 -28.6 9.27113 -102.117 60.008 -26.8296 61.761 -9.8729 TIMING: 49816500 CPU: 74986.9, 0.00841774/step Wall: 74986.9, 0.00841774/step, 0.429071 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49816500 1893.8191 10332.5105 6847.7050 78.8076 -67713.7919 -728.8824 0.0000 0.0000 21969.6709 -27320.1612 310.4645 -49289.8321 -27142.9911 309.0983 230.9429 278.5985 310554.5402 -20.1849 -19.5234 PRESSURE: 49817000 -411.617 252.171 223.313 252.171 309.374 440 223.313 440 -310.975 GPRESSURE: 49817000 -346.394 162.106 119.653 354.957 268.178 404.175 257.348 475.507 -294.843 PRESSAVG: 49817000 -7.59725 19.9917 -8.66024 19.9917 40.3565 27.8896 -8.66024 27.8896 25.9655 GPRESSAVG: 49817000 -6.92355 19.006 -7.48701 20.026 39.705 28.3179 -8.5274 26.929 26.4831 TIMING: 49817000 CPU: 74991.1, 0.008434/step Wall: 74991.1, 0.008434/step, 0.428728 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49817000 1849.0864 10437.6309 6837.6760 79.5643 -67514.2564 -663.8502 0.0000 0.0000 21708.8814 -27265.2676 306.7792 -48974.1490 -27105.2064 309.4762 -137.7395 -124.3529 311591.0582 19.5749 19.7548 PRESSURE: 49817500 -680.999 -498.647 -380.487 -498.647 -237.402 12.1098 -380.487 12.1098 13.9607 GPRESSURE: 49817500 -530.609 -398.296 -270.152 -249.504 -266.015 93.1716 -254.714 22.3427 -24.5752 PRESSAVG: 49817500 -46.6255 -32.1299 -54.7997 -32.1299 104.683 53.2866 -54.7997 53.2866 24.1832 GPRESSAVG: 49817500 -46.4135 -32.9294 -54.7934 -32.8146 106.126 53.6587 -54.7446 52.8302 22.6573 TIMING: 49817500 CPU: 74995.3, 0.00841184/step Wall: 74995.3, 0.00841184/step, 0.426434 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49817500 1868.6282 10445.6747 6901.1755 85.0566 -67526.4083 -835.0167 0.0000 0.0000 22028.5699 -27032.3201 311.2968 -49060.8900 -26857.7332 310.3273 -301.4801 -273.7330 310112.6410 27.4137 27.4567 LDB: ============= START OF LOAD BALANCING ============== 75000.9 LDB: ============== END OF LOAD BALANCING =============== 75000.9 LDB: =============== DONE WITH MIGRATION ================ 75000.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75001.2 LDB: Largest compute 144 load 0.039338 is 13.2% of average load 0.297700 LDB: Average compute 0.010200 is 3.4% of average load 0.297700 LDB: TIME 75001.2 LOAD: AVG 0.2977 MAX 0.326116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75001.2 LOAD: AVG 0.2977 MAX 0.326116 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75001.2 LOAD: AVG 0.2977 MAX 0.31381 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75001.2 LDB: =============== DONE WITH MIGRATION ================ 75001.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49818000 -153.347 -265.462 -85.3895 -265.462 -260.251 400.94 -85.3895 400.94 -26.5444 GPRESSURE: 49818000 -192.862 -400.758 -47.5742 -3.22467 -233.828 424.669 -176.007 259.117 3.13891 PRESSAVG: 49818000 -0.408161 -26.9749 -5.95296 -26.9749 56.3508 11.7555 -5.95296 11.7555 5.70381 GPRESSAVG: 49818000 -0.366417 -28.1017 -4.98086 -26.03 56.455 13.6581 -8.37742 13.497 6.06832 TIMING: 49818000 CPU: 74999.5, 0.00845286/step Wall: 74999.5, 0.00845286/step, 0.427339 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49818000 1911.8718 10413.0365 6851.2670 80.1521 -67783.8163 -615.4497 0.0000 0.0000 21873.4024 -27269.5362 309.1041 -49142.9386 -27097.7858 310.8253 -146.7143 -141.1840 311962.1851 20.5488 20.7190 PRESSURE: 49818500 455.602 -92.3047 134.686 -92.3047 297.819 -118.713 134.686 -118.713 171.678 GPRESSURE: 49818500 496.096 -13.6576 225.424 -115.66 205.857 -128.313 18.5332 -57.4647 226.949 PRESSAVG: 49818500 42.9507 -5.35075 -20.0475 -5.35075 -35.2893 38.814 -20.0475 38.814 14.6721 GPRESSAVG: 49818500 43.104 -4.26411 -18.7733 -6.48282 -35.8475 38.8028 -19.7585 38.4149 13.8646 TIMING: 49818500 CPU: 75003.7, 0.00841643/step Wall: 75003.7, 0.00841643/step, 0.424328 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49818500 1874.3578 10402.0298 6885.0088 83.4728 -67953.5224 -495.5136 0.0000 0.0000 21940.5921 -27263.5748 310.0536 -49204.1669 -27090.9228 309.9670 308.3660 309.6340 310018.8596 7.4445 7.0404 PRESSURE: 49819000 -184.221 -368.905 238.912 -368.905 -302.624 -107.692 238.912 -107.692 -100.514 GPRESSURE: 49819000 -298.92 -451.732 250.598 -486.902 -275.859 -235.793 230.216 -126.487 -59.7555 PRESSAVG: 49819000 -17.9842 -40.6293 17.2317 -40.6293 -14.8237 -102.591 17.2317 -102.591 -26.4675 GPRESSAVG: 49819000 -18.8625 -40.4998 17.4487 -39.8701 -15.9157 -105.168 16.1522 -100.457 -28.7422 TIMING: 49819000 CPU: 75008, 0.00852753/step Wall: 75008, 0.00852753/step, 0.428745 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49819000 1800.3473 10376.6364 6898.1220 77.0252 -67600.1874 -894.6517 0.0000 0.0000 22240.4820 -27102.2262 314.2915 -49342.7082 -26918.5413 309.9948 -195.7865 -211.5113 310389.2266 -19.7585 -21.1735 PRESSURE: 49819500 721.521 -57.3816 -268.073 -57.3816 -52.0432 -346.151 -268.073 -346.151 426.921 GPRESSURE: 49819500 701.762 202.684 -205.628 -6.94167 -34.0654 -268.841 -161.28 -287.607 509.161 PRESSAVG: 49819500 -11.1215 26.2885 -46.9568 26.2885 -45.0059 -55.2795 -46.9568 -55.2795 5.69412 GPRESSAVG: 49819500 -12.0026 24.2717 -47.4482 27.2581 -45.6163 -53.9225 -46.5947 -57.8983 6.38036 TIMING: 49819500 CPU: 75012.2, 0.00848656/step Wall: 75012.2, 0.00848656/step, 0.425507 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49819500 1812.2038 10302.6432 6852.2428 89.7952 -67714.6092 -659.5838 0.0000 0.0000 21906.7976 -27410.5104 309.5760 -49317.3080 -27230.4133 309.9534 365.4664 392.2857 309728.1422 -16.8111 -17.0795 LDB: ============= START OF LOAD BALANCING ============== 75014.5 LDB: ============== END OF LOAD BALANCING =============== 75014.5 LDB: =============== DONE WITH MIGRATION ================ 75014.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75014.8 LDB: Largest compute 1114 load 0.038543 is 13.0% of average load 0.297161 LDB: Average compute 0.010230 is 3.4% of average load 0.297161 LDB: TIME 75014.8 LOAD: AVG 0.297161 MAX 0.325373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75014.8 LOAD: AVG 0.297161 MAX 0.325373 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75014.8 LOAD: AVG 0.297161 MAX 0.313393 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75014.8 LDB: =============== DONE WITH MIGRATION ================ 75014.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49820000 WRITING COORDINATES TO RESTART FILE AT STEP 49820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49820000 -356.375 123.319 -83.6504 123.319 162.494 5.71648 -83.6504 5.71648 277.534 GPRESSURE: 49820000 -348.826 224.99 -112.29 92.2437 194.784 -0.783247 171.26 61.1261 348.074 PRESSAVG: 49820000 23.2146 -9.62173 -0.211521 -9.62173 -38.6904 -15.0473 -0.211521 -15.0473 -11.6818 GPRESSAVG: 49820000 22.249 -8.50236 1.58864 -10.4607 -38.0666 -15.0917 -1.31742 -12.8738 -11.7368 TIMING: 49820000 CPU: 75016.5, 0.00848048/step Wall: 75016.5, 0.00848048/step, 0.424024 hours remaining, 3852.597656 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: 49820000 1899.0556 10365.8824 6906.8498 90.9038 -67854.1799 -745.9841 0.0000 0.0000 21928.0868 -27409.3856 309.8769 -49337.4724 -27236.1922 308.4934 27.8844 64.6774 309817.2519 -9.0525 -9.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49820000 PRESSURE: 49820500 209.9 -199.798 -46.5584 -199.798 -528.221 17.6887 -46.5584 17.6887 747.174 GPRESSURE: 49820500 189.816 -130.522 -82.4547 -100.409 -424.532 -39.7363 12.3266 -25.7515 727.687 PRESSAVG: 49820500 12.4537 -23.8296 -10.6253 -23.8296 -68.1133 18.5554 -10.6253 18.5554 -11.7731 GPRESSAVG: 49820500 11.9967 -26.7684 -8.84489 -24.2487 -68.2093 16.922 -11.8547 19.6545 -12.4666 TIMING: 49820500 CPU: 75020.7, 0.00855414/step Wall: 75020.7, 0.00855414/step, 0.426519 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49820500 1868.1096 10314.4121 6880.8067 76.1049 -68081.9285 -431.7958 0.0000 0.0000 21979.3253 -27394.9658 310.6009 -49374.2911 -27222.2186 308.8998 142.9513 164.3235 310756.2674 -22.4776 -22.8931 PRESSURE: 49821000 78.5047 -113.646 179.798 -113.646 253.1 -18.6325 179.798 -18.6325 307.447 GPRESSURE: 49821000 211.802 -48.0842 245.026 15.418 275.806 -134.782 56.5043 -258.649 169.465 PRESSAVG: 49821000 2.36107 -1.96871 43.2277 -1.96871 -39.5774 36.8064 43.2277 36.8064 29.8151 GPRESSAVG: 49821000 4.20997 0.634231 42.4388 -3.25968 -41.7233 39.3665 42.9155 36.0467 30.4288 TIMING: 49821000 CPU: 75025, 0.00851112/step Wall: 75025, 0.00851112/step, 0.423192 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49821000 1902.4937 10457.9601 6841.9131 73.7644 -67997.9911 -516.6812 0.0000 0.0000 21797.2879 -27441.2531 308.0285 -49238.5410 -27272.1499 309.9126 213.0173 219.0242 311208.2431 -2.4671 -2.3615 LDB: ============= START OF LOAD BALANCING ============== 75028.1 LDB: ============== END OF LOAD BALANCING =============== 75028.1 LDB: =============== DONE WITH MIGRATION ================ 75028.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75028.4 LDB: Largest compute 754 load 0.038356 is 12.9% of average load 0.297238 LDB: Average compute 0.010231 is 3.4% of average load 0.297238 LDB: TIME 75028.4 LOAD: AVG 0.297238 MAX 0.330341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75028.4 LOAD: AVG 0.297238 MAX 0.330341 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75028.4 LOAD: AVG 0.297238 MAX 0.313444 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75028.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75028.4 PRESSURE: 49821500 705.999 -165.277 258.409 -165.277 59.1189 -182.43 258.409 -182.43 -390.192 GPRESSURE: 49821500 697.065 -49.8749 357.069 -89.521 24.4318 -56.2722 124.764 -179.721 -282.07 PRESSAVG: 49821500 16.7992 10.1246 15.6055 10.1246 -21.5503 4.34329 15.6055 4.34329 23.9974 GPRESSAVG: 49821500 15.6568 8.23893 16.0022 10.2775 -22.4352 2.10117 16.102 6.22197 23.001 TIMING: 49821500 CPU: 75029.2, 0.00845174/step Wall: 75029.2, 0.00845174/step, 0.419066 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49821500 1933.5384 10336.2118 6866.7738 85.6391 -67962.7887 -735.4576 0.0000 0.0000 21964.7611 -27511.3219 310.3951 -49476.0831 -27346.5152 309.1544 124.9752 146.4753 309282.9519 6.4154 5.4075 PRESSURE: 49822000 631.018 -3.53131 -23.5774 -3.53131 -103.081 -26.0812 -23.5774 -26.0812 -148.78 GPRESSURE: 49822000 602.746 57.6141 49.5534 124.101 -91.1435 17.9206 -4.55467 -15.2517 -69.308 PRESSAVG: 49822000 11.3839 24.248 -84.7147 24.248 -13.1686 31.091 -84.7147 31.091 10.1279 GPRESSAVG: 49822000 12.3219 23.2408 -85.3225 23.7918 -12.9179 31.5141 -85.8853 31.8722 10.2395 TIMING: 49822000 CPU: 75033.5, 0.00846577/step Wall: 75033.5, 0.00846577/step, 0.418585 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49822000 1856.0140 10272.5481 6903.6336 93.1063 -67764.5363 -597.1765 0.0000 0.0000 21845.4336 -27390.9772 308.7089 -49236.4108 -27225.5270 310.1381 126.3855 147.4316 310647.0512 2.7811 3.2145 PRESSURE: 49822500 165.335 222.065 -164.824 222.065 98.2477 741.488 -164.824 741.488 -13.656 GPRESSURE: 49822500 381.677 105.584 -75.0114 118.02 77.673 800.237 -207.944 617.847 -181.018 PRESSAVG: 49822500 57.6137 -1.21879 19.8349 -1.21879 -29.8672 -13.3846 19.8349 -13.3846 13.2318 GPRESSAVG: 49822500 56.5238 -1.88992 17.7876 -1.47016 -30.8682 -12.0343 20.6179 -13.4291 13.3743 TIMING: 49822500 CPU: 75037.7, 0.00846031/step Wall: 75037.7, 0.00846031/step, 0.41714 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49822500 1843.1312 10318.4937 6869.5029 87.5782 -67505.9282 -801.1639 0.0000 0.0000 21602.2698 -27586.1163 305.2726 -49188.3861 -27415.2338 309.2452 83.3089 92.7773 310702.4559 13.6594 13.0100 LDB: ============= START OF LOAD BALANCING ============== 75041.6 LDB: ============== END OF LOAD BALANCING =============== 75041.6 LDB: =============== DONE WITH MIGRATION ================ 75041.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75041.9 LDB: Largest compute 1910 load 0.038727 is 13.0% of average load 0.298057 LDB: Average compute 0.010225 is 3.4% of average load 0.298057 LDB: TIME 75042 LOAD: AVG 0.298057 MAX 0.318239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75042 LOAD: AVG 0.298057 MAX 0.318239 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75042 LOAD: AVG 0.298057 MAX 0.313747 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75042 LDB: =============== DONE WITH MIGRATION ================ 75042 Info: useSync: 1 useProxySync: 0 PRESSURE: 49823000 -307.861 542.345 -211.82 542.345 257.432 -188.077 -211.82 -188.077 339.169 GPRESSURE: 49823000 -193.897 497.845 -273.607 668.103 182.18 -167.7 -190.995 -189.63 300.202 PRESSAVG: 49823000 50.7261 33.9391 8.72584 33.9391 -72.2911 -12.7751 8.72584 -12.7751 8.1342 GPRESSAVG: 49823000 51.167 35.3062 8.55952 34.0477 -70.0229 -12.8584 7.00096 -12.2772 6.09055 TIMING: 49823000 CPU: 75041.9, 0.00845717/step Wall: 75041.9, 0.00845717/step, 0.415811 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49823000 1850.8692 10359.0279 6850.4187 80.8391 -67917.8080 -619.3034 0.0000 0.0000 21954.0924 -27441.8641 310.2444 -49395.9565 -27270.4621 308.8370 96.2466 96.1620 310350.0465 -4.4769 -4.2551 PRESSURE: 49823500 -6.99699 117.377 102.857 117.377 -373.715 351.513 102.857 351.513 135.272 GPRESSURE: 49823500 56.419 205.549 157.798 214.165 -360.578 154.213 22.0253 447.346 136.039 PRESSAVG: 49823500 -27.3906 14.471 -22.9767 14.471 3.01256 -24.7851 -22.9767 -24.7851 17.7873 GPRESSAVG: 49823500 -25.7117 16.113 -25.1349 15.2311 5.78511 -24.9161 -20.0165 -25.4399 19.8206 TIMING: 49823500 CPU: 75046.1, 0.00840955/step Wall: 75046.1, 0.00840955/step, 0.412302 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49823500 1998.0604 10423.8434 6856.2222 76.3992 -68069.9333 -576.5601 0.0000 0.0000 21977.3580 -27314.6101 310.5731 -49291.9681 -27141.1033 309.8107 -81.8132 -56.0401 310354.8791 -2.1969 -0.0353 PRESSURE: 49824000 250.185 -108.786 -306.335 -108.786 -224.908 79.3678 -306.335 79.3678 122.601 GPRESSURE: 49824000 300.923 -53.9492 -336.758 82.8692 -208.804 174.024 -410.255 70.8194 156.793 PRESSAVG: 49824000 45.7204 -37.4612 29.2661 -37.4612 -37.2875 -14.7376 29.2661 -14.7376 -5.90683 GPRESSAVG: 49824000 46.8688 -35.6748 31.1605 -40.1215 -37.0133 -14.9393 27.8371 -13.8349 -7.03563 TIMING: 49824000 CPU: 75050.3, 0.00844806/step Wall: 75050.3, 0.00844806/step, 0.413016 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49824000 1913.7193 10371.9006 6779.7217 83.6123 -67627.4519 -744.2581 0.0000 0.0000 21900.9950 -27321.7611 309.4940 -49222.7561 -27138.5847 310.5991 49.2925 82.9708 311233.0619 0.8420 0.9399 LDB: ============= START OF LOAD BALANCING ============== 75055.1 LDB: ============== END OF LOAD BALANCING =============== 75055.1 LDB: =============== DONE WITH MIGRATION ================ 75055.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75055.4 LDB: Largest compute 832 load 0.039160 is 13.1% of average load 0.298043 LDB: Average compute 0.010234 is 3.4% of average load 0.298043 LDB: TIME 75055.4 LOAD: AVG 0.298043 MAX 0.319452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75055.4 LOAD: AVG 0.298043 MAX 0.319452 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75055.4 LOAD: AVG 0.298043 MAX 0.31419 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75055.4 LDB: =============== DONE WITH MIGRATION ================ 75055.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49824500 18.012 -197.983 -174.196 -197.983 -540.084 259.109 -174.196 259.109 -57.174 GPRESSURE: 49824500 -28.7473 -362.547 -101.262 -152.802 -347.531 252.425 -313.905 272.071 -85.3623 PRESSAVG: 49824500 30.4555 28.3002 -2.84408 28.3002 -32.9176 -23.4355 -2.84408 -23.4355 9.25723 GPRESSAVG: 49824500 29.6835 27.9807 -2.88214 32.9767 -29.9334 -23.8743 -4.85537 -23.3091 10.1333 TIMING: 49824500 CPU: 75054.6, 0.00843242/step Wall: 75054.6, 0.00843241/step, 0.41108 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49824500 1883.6872 10364.8067 6898.1282 80.6698 -67625.2928 -803.4091 0.0000 0.0000 21866.3525 -27335.0575 309.0045 -49201.4100 -27168.0600 309.9381 -193.0821 -153.8803 309984.9762 2.2650 3.2945 WRITING COORDINATES TO DCD FILE AT STEP 49825000 WRITING COORDINATES TO RESTART FILE AT STEP 49825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49825000 -106.818 503.404 75.8042 503.404 -462.567 -63.1662 75.8042 -63.1662 438.215 GPRESSURE: 49825000 22.455 390.726 101.724 381.748 -405.252 -183.394 -133.526 -113.487 369.778 PRESSAVG: 49825000 -24.1024 28.5272 -20.661 28.5272 42.6146 43.4729 -20.661 43.4729 18.3416 GPRESSAVG: 49825000 -25.1835 28.4301 -21.5607 26.4383 41.6075 44.9808 -20.5465 43.8204 17.4035 TIMING: 49825000 CPU: 75058.8, 0.00839597/step Wall: 75058.8, 0.00839597/step, 0.408137 hours remaining, 3852.597656 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: 49825000 1812.8932 10327.8146 6871.9189 93.5748 -67438.7856 -883.0021 0.0000 0.0000 21966.0076 -27249.5785 310.4127 -49215.5861 -27084.3372 310.9276 -43.7233 -4.3396 309892.2411 12.2846 11.2758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49825000 PRESSURE: 49825500 126.768 -143.183 -169.549 -143.183 -74.1472 83.4839 -169.549 83.4839 93.9835 GPRESSURE: 49825500 209.047 -148.112 -64.1929 3.86874 -67.0088 101.418 -166.839 -240.968 90.5857 PRESSAVG: 49825500 -12.2712 -6.37584 -20.2913 -6.37584 -60.1478 -36.7137 -20.2913 -36.7137 0.758859 GPRESSAVG: 49825500 -13.388 -5.97742 -21.2661 -3.64625 -59.7129 -35.8784 -22.1973 -36.2405 -0.0820028 TIMING: 49825500 CPU: 75063, 0.00842835/step Wall: 75063, 0.00842835/step, 0.408541 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49825500 1852.8735 10308.0411 6848.4215 93.9002 -67797.8389 -569.7586 0.0000 0.0000 21788.6558 -27475.7054 307.9065 -49264.3612 -27310.6597 309.3523 48.8680 77.5413 309616.8690 -23.8867 -24.3943 LDB: ============= START OF LOAD BALANCING ============== 75068.6 LDB: ============== END OF LOAD BALANCING =============== 75068.6 LDB: =============== DONE WITH MIGRATION ================ 75068.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75068.9 LDB: Largest compute 754 load 0.040086 is 13.5% of average load 0.296968 LDB: Average compute 0.010222 is 3.4% of average load 0.296968 LDB: TIME 75068.9 LOAD: AVG 0.296968 MAX 0.319158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75068.9 LOAD: AVG 0.296968 MAX 0.319158 PROXIES: TOTAL 1092 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75068.9 LOAD: AVG 0.296968 MAX 0.31238 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75068.9 LDB: =============== DONE WITH MIGRATION ================ 75068.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49826000 166.51 -33.9775 -446.424 -33.9775 70.027 81.1027 -446.424 81.1027 260.176 GPRESSURE: 49826000 138.268 107.742 -203.909 -31.4478 -167.179 7.44386 -390.063 134.131 422.381 PRESSAVG: 49826000 -6.12394 77.3191 15.177 77.3191 -72.1947 -26.0687 15.177 -26.0687 -6.5108 GPRESSAVG: 49826000 -7.72306 77.7503 15.7697 72.9819 -74.0024 -26.4177 16.2235 -28.3868 -6.45274 TIMING: 49826000 CPU: 75067.2, 0.00844774/step Wall: 75067.2, 0.00844774/step, 0.408307 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49826000 1848.3692 10281.0821 6850.9595 97.3892 -67625.8397 -650.4888 0.0000 0.0000 21907.7508 -27290.7776 309.5895 -49198.5284 -27118.7467 309.3842 165.5711 131.1567 311002.6759 -28.2765 -29.3927 PRESSURE: 49826500 432.557 -76.2286 -80.2119 -76.2286 -47.0195 -426.962 -80.2119 -426.962 10.5337 GPRESSURE: 49826500 398.213 -172.808 43.7035 -177.159 -14.3399 -384.846 -67.8194 -467.329 -22.4397 PRESSAVG: 49826500 -61.0753 58.9491 -5.02717 58.9491 -20.9548 -9.20331 -5.02717 -9.20331 -18.228 GPRESSAVG: 49826500 -58.9243 59.5537 -6.06139 60.5106 -19.2901 -10.3308 -6.37495 -7.42118 -18.7578 TIMING: 49826500 CPU: 75071.4, 0.00839268/step Wall: 75071.4, 0.00839268/step, 0.40448 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49826500 1876.8865 10354.9244 6843.9550 75.6918 -67858.8943 -633.3464 0.0000 0.0000 21936.0039 -27404.7789 309.9887 -49340.7828 -27226.8464 309.8921 132.0237 120.4779 309569.5019 -33.4194 -32.3241 PRESSURE: 49827000 -601.865 37.3102 30.4059 37.3102 -261.858 341.164 30.4059 341.164 -646.331 GPRESSURE: 49827000 -477.783 112.43 -11.292 -13.43 -294.349 297.596 137.367 371.993 -667.215 PRESSAVG: 49827000 20.6788 -0.212629 5.82145 -0.212629 -61.4697 -17.722 5.82145 -17.722 -36.4764 GPRESSAVG: 49827000 22.5406 -2.1053 5.77667 -1.66102 -62.2712 -16.8582 4.68935 -17.749 -35.319 TIMING: 49827000 CPU: 75075.6, 0.00846429/step Wall: 75075.6, 0.00846429/step, 0.406756 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49827000 1892.1318 10371.1794 6835.7881 90.3085 -67635.2617 -768.6584 0.0000 0.0000 22060.6030 -27153.9092 311.7495 -49214.5122 -26987.3699 309.7586 -503.3515 -479.7825 311106.3581 -25.7558 -25.0165 PRESSURE: 49827500 -186.453 87.1464 205.929 87.1464 99.2137 3.22804 205.929 3.22804 -248.437 GPRESSURE: 49827500 -148.672 -147.062 157.712 288.53 78.1103 -98.9266 -6.13157 -70.9023 -235.617 PRESSAVG: 49827500 12.4719 22.0312 29.3417 22.0312 46.1247 -0.696923 29.3417 -0.696923 23.5917 GPRESSAVG: 49827500 14.3886 22.3473 28.493 23.9267 45.8562 -1.28468 29.4307 -3.06404 24.0302 TIMING: 49827500 CPU: 75079.8, 0.00841535/step Wall: 75079.8, 0.00841535/step, 0.403236 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49827500 1885.3868 10450.1861 6899.4710 81.0304 -67896.0812 -723.5483 0.0000 0.0000 21969.7690 -27333.7860 310.4659 -49303.5550 -27170.6515 310.2085 -111.8922 -102.0597 310209.4214 27.3961 28.0917 LDB: ============= START OF LOAD BALANCING ============== 75082.1 LDB: ============== END OF LOAD BALANCING =============== 75082.1 LDB: =============== DONE WITH MIGRATION ================ 75082.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75082.4 LDB: Largest compute 1910 load 0.039339 is 13.2% of average load 0.298616 LDB: Average compute 0.010243 is 3.4% of average load 0.298616 LDB: TIME 75082.4 LOAD: AVG 0.298616 MAX 0.318496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75082.4 LOAD: AVG 0.298616 MAX 0.318496 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75082.4 LOAD: AVG 0.298616 MAX 0.314813 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75082.4 LDB: =============== DONE WITH MIGRATION ================ 75082.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49828000 -171.022 270.814 -130.455 270.814 265.626 91.4071 -130.455 91.4071 504.113 GPRESSURE: 49828000 -28.2857 316.229 147.117 284.375 224.247 102.627 -208.67 160.651 426.377 PRESSAVG: 49828000 4.98169 60.0786 -11.9916 60.0786 -17.7276 -20.584 -11.9916 -20.584 -13.6711 GPRESSAVG: 49828000 3.85672 60.3698 -11.8975 59.5019 -17.3207 -19.7038 -10.6273 -21.3502 -12.5492 TIMING: 49828000 CPU: 75084, 0.00840569/step Wall: 75084, 0.00840569/step, 0.401605 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49828000 1858.2752 10262.7870 6886.3085 77.3564 -67480.9056 -810.6526 0.0000 0.0000 22039.6452 -27167.1861 311.4534 -49206.8312 -27005.1118 310.5243 199.5725 207.4461 309323.9855 -8.8057 -8.6711 PRESSURE: 49828500 174.33 -310.044 -428.753 -310.044 -231.963 -309.604 -428.753 -309.604 55.2354 GPRESSURE: 49828500 330.764 -322.541 -437.66 -167.084 -175.591 -435.775 -200.969 -291.864 -48.4003 PRESSAVG: 49828500 0.0734951 39.7991 -74.2119 39.7991 -56.3686 -1.58513 -74.2119 -1.58513 10.0967 GPRESSAVG: 49828500 1.69947 40.1645 -74.0004 42.5001 -56.9489 -0.252728 -74.687 -2.06271 9.19674 TIMING: 49828500 CPU: 75088.2, 0.00842066/step Wall: 75088.2, 0.00842066/step, 0.401151 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49828500 1867.0595 10278.1365 6906.0929 71.1015 -67482.5797 -743.2064 0.0000 0.0000 21825.1236 -27278.2721 308.4218 -49103.3958 -27099.3097 309.5465 -0.7991 35.5909 311647.6650 -15.3995 -15.3509 PRESSURE: 49829000 355.153 -70.2075 119.483 -70.2075 -280.36 -188.82 119.483 -188.82 -87.6935 GPRESSURE: 49829000 133.488 -75.3916 271.328 29.8081 -146.648 -195.706 136.482 -60.7493 -4.75417 PRESSAVG: 49829000 63.1694 7.40768 53.8556 7.40768 -57.9784 -31.0449 53.8556 -31.0449 14.6419 GPRESSAVG: 49829000 62.8796 6.36238 53.3029 8.24933 -57.2817 -30.4095 54.4596 -29.5283 15.4758 TIMING: 49829000 CPU: 75092.5, 0.00848687/step Wall: 75092.5, 0.00848687/step, 0.403126 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49829000 1833.6959 10330.0246 6927.2630 80.9497 -67592.8842 -771.5476 0.0000 0.0000 22074.0425 -27118.4561 311.9394 -49192.4986 -26944.6237 309.7096 -4.3000 -5.9716 309733.1025 6.6109 7.0246 LDB: ============= START OF LOAD BALANCING ============== 75095.6 LDB: ============== END OF LOAD BALANCING =============== 75095.6 LDB: =============== DONE WITH MIGRATION ================ 75095.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75095.9 LDB: Largest compute 754 load 0.041741 is 14.0% of average load 0.297708 LDB: Average compute 0.010250 is 3.4% of average load 0.297708 LDB: TIME 75095.9 LOAD: AVG 0.297708 MAX 0.334491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75095.9 LOAD: AVG 0.297708 MAX 0.334491 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75095.9 LOAD: AVG 0.297708 MAX 0.314014 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75095.9 LDB: =============== DONE WITH MIGRATION ================ 75095.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49829500 229.92 1.40488 -355.989 1.40488 -50.056 101.635 -355.989 101.635 402.475 GPRESSURE: 49829500 312.185 43.633 -309.009 -177.362 -35.9197 84.8909 -634.873 221.355 407.951 PRESSAVG: 49829500 32.5662 24.0264 -3.58743 24.0264 -76.0481 -50.4848 -3.58743 -50.4848 0.312393 GPRESSAVG: 49829500 34.0114 25.6814 -2.98388 24.6932 -75.6458 -50.9682 -3.62778 -51.1035 1.53438 TIMING: 49829500 CPU: 75096.7, 0.00845878/step Wall: 75096.7, 0.00845878/step, 0.400617 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49829500 1869.3684 10476.6844 6891.0452 80.3576 -67517.6652 -650.5124 0.0000 0.0000 21970.5217 -26880.2003 310.4765 -48850.7219 -26716.6522 310.4278 194.1132 228.0723 310052.7924 -14.3898 -13.3667 WRITING COORDINATES TO DCD FILE AT STEP 49830000 WRITING COORDINATES TO RESTART FILE AT STEP 49830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49830000 359.258 166.49 536.081 166.49 901.902 250.277 536.081 250.277 423.9 GPRESSURE: 49830000 407.961 124.505 572.75 229.446 926.685 25.5872 272.239 44.224 417.141 PRESSAVG: 49830000 77.4285 0.427637 -76.2528 0.427637 -67.9939 -37.1046 -76.2528 -37.1046 3.83836 GPRESSAVG: 49830000 76.8929 2.02407 -76.773 -1.22211 -68.8486 -38.4926 -74.5741 -36.7225 3.76346 TIMING: 49830000 CPU: 75100.9, 0.0084503/step Wall: 75100.9, 0.0084503/step, 0.399042 hours remaining, 3852.597656 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: 49830000 1844.4572 10405.3807 6912.1134 75.3766 -67750.7781 -579.8515 0.0000 0.0000 22037.4443 -27055.8574 311.4223 -49093.3017 -26885.6106 311.9725 561.6869 583.9289 311154.9725 4.4243 3.9359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49830000 PRESSURE: 49830500 289.538 -171.32 -449.352 -171.32 500.352 52.8321 -449.352 52.8321 -290.319 GPRESSURE: 49830500 176.846 -104.692 -365.911 -122.341 628.082 84.0732 -286.142 -72.4954 -317.122 PRESSAVG: 49830500 91.9353 18.8969 19.0657 18.8969 -107.321 -16.0442 19.0657 -16.0442 26.9384 GPRESSAVG: 49830500 90.0318 18.8745 20.0643 17.7713 -109.588 -17.1058 17.9476 -15.7677 26.5045 TIMING: 49830500 CPU: 75105.2, 0.00852609/step Wall: 75105.2, 0.00852609/step, 0.401437 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49830500 1813.1407 10281.6216 6973.5664 77.4216 -67739.4254 -634.8052 0.0000 0.0000 22022.6895 -27205.7907 311.2137 -49228.4802 -27027.4546 310.2225 166.5239 162.6022 310591.6560 3.8508 2.3162 LDB: ============= START OF LOAD BALANCING ============== 75109.2 LDB: ============== END OF LOAD BALANCING =============== 75109.2 LDB: =============== DONE WITH MIGRATION ================ 75109.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75109.5 LDB: Largest compute 754 load 0.040831 is 13.7% of average load 0.297552 LDB: Average compute 0.010226 is 3.4% of average load 0.297552 LDB: TIME 75109.5 LOAD: AVG 0.297552 MAX 0.329432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75109.5 LOAD: AVG 0.297552 MAX 0.329432 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75109.5 LOAD: AVG 0.297552 MAX 0.313852 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75109.5 LDB: =============== DONE WITH MIGRATION ================ 75109.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49831000 812.607 142.597 -127.332 142.597 839.821 84.738 -127.332 84.738 416.04 GPRESSURE: 49831000 889.035 148.002 -31.3924 111.04 720.397 79.5917 -185.647 48.2362 527.066 PRESSAVG: 49831000 125.395 0.491367 -23.2839 0.491367 -64.8219 -36.4483 -23.2839 -36.4483 32.5954 GPRESSAVG: 49831000 124.335 -1.27821 -23.8333 2.40113 -66.1442 -35.7244 -24.7874 -37.7394 30.8358 TIMING: 49831000 CPU: 75109.5, 0.00850069/step Wall: 75109.5, 0.00850068/step, 0.39906 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49831000 1838.1899 10222.2747 6929.6361 85.3321 -67878.6834 -578.9446 0.0000 0.0000 22151.0474 -27231.1478 313.0276 -49382.1953 -27064.4962 311.2395 689.4895 712.1657 310112.3400 31.0563 29.6755 PRESSURE: 49831500 -186.83 461.582 -210.313 461.582 13.8499 81.9401 -210.313 81.9401 166.315 GPRESSURE: 49831500 22.0468 355.16 -299.828 186.613 -6.89089 80.5963 -309.573 198.386 15.8991 PRESSAVG: 49831500 71.9482 10.6345 -31.7061 10.6345 -79.0239 1.34871 -31.7061 1.34871 41.1198 GPRESSAVG: 49831500 69.8356 14.2451 -32.0196 8.34788 -79.317 3.92182 -31.5998 0.972386 42.5974 TIMING: 49831500 CPU: 75113.7, 0.00842477/step Wall: 75113.7, 0.00842477/step, 0.394326 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49831500 1922.9695 10359.3773 6856.0473 81.1361 -67867.2005 -622.0561 0.0000 0.0000 22006.0160 -27263.7105 310.9781 -49269.7264 -27090.9767 309.6325 -2.2214 10.3516 310791.0966 11.3480 11.0387 PRESSURE: 49832000 183.615 189.038 -90.5702 189.038 -349.803 -33.9033 -90.5702 -33.9033 1186.74 GPRESSURE: 49832000 14.0242 62.0406 -68.7595 208.544 -296.038 -99.9232 -87.0443 47.3163 1369.4 PRESSAVG: 49832000 34.1919 52.6384 -10.4985 52.6384 -22.1885 -21.0436 -10.4985 -21.0436 -20.6089 GPRESSAVG: 49832000 32.4434 52.8903 -10.032 53.4189 -20.5989 -22.6384 -12.0912 -21.3274 -19.6984 TIMING: 49832000 CPU: 75117.9, 0.00841821/step Wall: 75117.9, 0.00841821/step, 0.39285 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49832000 1871.8508 10359.7699 6949.2413 93.6378 -68042.0907 -489.1873 0.0000 0.0000 21935.0212 -27321.7570 309.9749 -49256.7783 -27154.9035 309.6306 340.1843 362.4607 310940.5483 -2.8685 -2.6180 LDB: ============= START OF LOAD BALANCING ============== 75122.7 LDB: ============== END OF LOAD BALANCING =============== 75122.7 LDB: =============== DONE WITH MIGRATION ================ 75122.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75123 LDB: Largest compute 754 load 0.039003 is 13.1% of average load 0.298406 LDB: Average compute 0.010219 is 3.4% of average load 0.298406 LDB: TIME 75123 LOAD: AVG 0.298406 MAX 0.324227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75123 LOAD: AVG 0.298406 MAX 0.324227 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75123 LOAD: AVG 0.298406 MAX 0.314757 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75123 LDB: =============== DONE WITH MIGRATION ================ 75123 Info: useSync: 1 useProxySync: 0 PRESSURE: 49832500 -398.946 288.598 -141.868 288.598 -34.2856 189.354 -141.868 189.354 298.465 GPRESSURE: 49832500 -317.124 309.969 -74.9013 310.206 46.4665 155.826 105.219 279.282 215.033 PRESSAVG: 49832500 -2.91233 30.3665 39.3431 30.3665 26.6766 -28.8284 39.3431 -28.8284 19.8443 GPRESSAVG: 49832500 -3.09968 32.3091 40.0787 30.2358 24.6854 -29.3013 41.1926 -26.7968 20.6817 TIMING: 49832500 CPU: 75122.1, 0.00846948/step Wall: 75122.1, 0.00846948/step, 0.394066 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49832500 1871.9463 10421.9667 6960.5878 90.7075 -67819.3000 -703.4862 0.0000 0.0000 21842.2285 -27335.3493 308.6636 -49177.5777 -27154.5113 309.6970 -44.9220 -18.5416 311052.5548 14.5362 14.0891 PRESSURE: 49833000 -639.555 -456.43 117.976 -456.43 -90.4243 -64.9618 117.976 -64.9618 -76.8678 GPRESSURE: 49833000 -591.323 -611.733 3.15438 -259.024 30.0757 -47.672 78.6525 13.0118 -149.494 PRESSAVG: 49833000 18.5872 37.6824 -47.2459 37.6824 23.1599 -34.7561 -47.2459 -34.7561 -24.694 GPRESSAVG: 49833000 18.1526 36.7579 -45.8276 37.256 24.2449 -34.2582 -45.3052 -36.4777 -24.7778 TIMING: 49833000 CPU: 75126.3, 0.00844801/step Wall: 75126.3, 0.00844801/step, 0.391894 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49833000 1885.6643 10376.2147 6843.7610 91.8250 -67887.2213 -629.1127 0.0000 0.0000 21950.6801 -27368.1890 310.1961 -49318.8690 -27199.2888 310.4360 -268.9490 -236.9137 310940.5394 5.6844 5.8732 PRESSURE: 49833500 110.679 174.382 -206.254 174.382 319.669 263.017 -206.254 263.017 -394.07 GPRESSURE: 49833500 188.741 188.65 -177.865 192.622 266.93 285.725 -4.62402 159.352 -407.867 PRESSAVG: 49833500 13.9164 52.2933 -53.7518 52.2933 -41.8344 19.773 -53.7518 19.773 -21.4667 GPRESSAVG: 49833500 11.3914 50.9801 -52.8554 54.99 -39.8923 18.7127 -56.0016 16.9509 -20.1327 TIMING: 49833500 CPU: 75130.5, 0.0083911/step Wall: 75130.5, 0.0083911/step, 0.388088 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49833500 1894.0533 10352.1748 6924.9271 74.9214 -67868.9381 -555.6301 0.0000 0.0000 22125.8494 -27052.6421 312.6716 -49178.4915 -26875.6796 311.1428 12.0928 15.9345 311892.2962 -16.4616 -16.2112 LDB: ============= START OF LOAD BALANCING ============== 75136.1 LDB: ============== END OF LOAD BALANCING =============== 75136.1 LDB: =============== DONE WITH MIGRATION ================ 75136.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75136.5 LDB: Largest compute 754 load 0.039406 is 13.3% of average load 0.297030 LDB: Average compute 0.010193 is 3.4% of average load 0.297030 LDB: TIME 75136.5 LOAD: AVG 0.29703 MAX 0.320989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75136.5 LOAD: AVG 0.29703 MAX 0.320989 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75136.5 LOAD: AVG 0.29703 MAX 0.313175 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75136.5 LDB: =============== DONE WITH MIGRATION ================ 75136.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49834000 744.524 -154.671 81.0629 -154.671 -63.3189 118.432 81.0629 118.432 107.766 GPRESSURE: 49834000 685.772 -33.3292 109.945 -58.6691 -42.0529 11.4889 116.916 17.2465 169.086 PRESSAVG: 49834000 76.3744 60.4879 -49.5777 60.4879 -60.0913 -21.6806 -49.5777 -21.6806 -6.98192 GPRESSAVG: 49834000 78.345 62.4571 -50.898 58.6429 -61.4959 -21.5458 -50.8869 -22.1641 -7.04069 TIMING: 49834000 CPU: 75134.8, 0.00843643/step Wall: 75134.8, 0.00843643/step, 0.389013 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49834000 1803.7658 10295.3670 6900.0691 71.8279 -67729.3105 -597.3987 0.0000 0.0000 21980.7850 -27274.8944 310.6216 -49255.6794 -27103.9777 311.0465 262.9901 270.9350 310432.5062 3.1004 3.2695 PRESSURE: 49834500 80.6224 -191.939 48.9139 -191.939 500.362 23.397 48.9139 23.397 -151.191 GPRESSURE: 49834500 152.325 -131.985 33.3102 -248.735 531.828 121.133 -35.4844 223.747 -133.256 PRESSAVG: 49834500 49.1156 -25.9499 42.3805 -25.9499 28.9595 32.7382 42.3805 32.7382 8.13351 GPRESSAVG: 49834500 48.4928 -25.9835 39.9308 -25.2068 30.5766 31.7989 42.9417 33.0578 8.91695 TIMING: 49834500 CPU: 75139, 0.00843191/step Wall: 75139, 0.00843191/step, 0.387634 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49834500 1798.7615 10269.6789 6869.7788 75.7804 -67510.0034 -683.2019 0.0000 0.0000 21848.2194 -27330.9864 308.7482 -49179.2057 -27163.2078 309.1035 143.2644 183.6321 311850.8365 28.7362 29.3288 WRITING COORDINATES TO DCD FILE AT STEP 49835000 WRITING COORDINATES TO RESTART FILE AT STEP 49835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49835000 -46.3145 224.73 332.477 224.73 529.718 50.576 332.477 50.576 -121.629 GPRESSURE: 49835000 106.731 213.218 240.625 200.021 485.813 -86.3216 485.514 160.362 -165.948 PRESSAVG: 49835000 40.0886 54.2823 48.8135 54.2823 -39.92 -85.0141 48.8135 -85.0141 13.2172 GPRESSAVG: 49835000 40.0042 54.9642 49.0357 52.1739 -40.12 -84.7077 49.8132 -82.9008 12.9282 TIMING: 49835000 CPU: 75143.2, 0.00841386/step Wall: 75143.2, 0.00841386/step, 0.385635 hours remaining, 3852.597656 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: 49835000 1852.4089 10283.3801 6930.4461 76.2070 -67741.6975 -609.4337 0.0000 0.0000 21903.0388 -27305.6503 309.5229 -49208.6891 -27141.7811 308.9329 120.5914 142.1987 310544.4520 4.4620 4.2708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49835000 PRESSURE: 49835500 -41.6044 64.1708 49.9659 64.1708 183.174 -180.166 49.9659 -180.166 297.16 GPRESSURE: 49835500 -10.2129 283.575 54.448 100.336 251.143 -289.021 203.851 -119.763 233.237 PRESSAVG: 49835500 54.7955 -8.63701 14.403 -8.63701 -45.3138 -39.2379 14.403 -39.2379 -26.7447 GPRESSAVG: 49835500 54.6885 -9.4674 11.3672 -9.19764 -44.5897 -38.8878 13.6215 -41.6168 -27.2443 TIMING: 49835500 CPU: 75147.4, 0.00838712/step Wall: 75147.4, 0.00838711/step, 0.383245 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49835500 1874.5823 10237.8218 6909.6186 75.7275 -67845.2405 -469.4462 0.0000 0.0000 22037.3076 -27179.6289 311.4203 -49216.9365 -27004.4655 310.0746 146.2432 158.0557 311373.5169 -5.7543 -5.7152 LDB: ============= START OF LOAD BALANCING ============== 75149.6 LDB: ============== END OF LOAD BALANCING =============== 75149.6 LDB: =============== DONE WITH MIGRATION ================ 75149.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75149.9 LDB: Largest compute 754 load 0.041410 is 14.0% of average load 0.296613 LDB: Average compute 0.010171 is 3.4% of average load 0.296613 LDB: TIME 75149.9 LOAD: AVG 0.296613 MAX 0.323153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75149.9 LOAD: AVG 0.296613 MAX 0.323153 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75149.9 LOAD: AVG 0.296613 MAX 0.312575 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75149.9 LDB: =============== DONE WITH MIGRATION ================ 75149.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49836000 812.744 223.34 312.506 223.34 -359.646 -617.698 312.506 -617.698 -67.7515 GPRESSURE: 49836000 740.984 243.225 199.919 145.348 -187.013 -559.261 123.945 -480.557 -91.7598 PRESSAVG: 49836000 70.5624 -21.0924 12.165 -21.0924 -13.1596 -87.5238 12.165 -87.5238 21.1349 GPRESSAVG: 49836000 70.0062 -21.1199 11.063 -20.8561 -14.9543 -89.2334 10.8714 -86.192 21.8226 TIMING: 49836000 CPU: 75151.6, 0.00840623/step Wall: 75151.6, 0.00840623/step, 0.38295 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49836000 1873.7126 10291.5673 6894.2593 79.2102 -67671.5182 -596.9497 0.0000 0.0000 21884.2248 -27245.4937 309.2570 -49129.7184 -27064.1286 310.2983 128.4486 154.0701 311997.2892 26.1792 25.6248 PRESSURE: 49836500 -999.108 -102.92 -137.166 -102.92 -13.7138 -84.317 -137.166 -84.317 -812.662 GPRESSURE: 49836500 -940.469 -109.006 -245.185 61.6861 40.3176 -184.124 -70.1654 -161.127 -833.289 PRESSAVG: 49836500 28.7193 35.4556 55.8844 35.4556 -64.6436 -48.0214 55.8844 -48.0214 -4.04837 GPRESSAVG: 49836500 28.6755 36.0669 56.0965 37.3633 -63.4279 -48.7485 55.5044 -46.6704 -4.81325 TIMING: 49836500 CPU: 75155.8, 0.00844039/step Wall: 75155.8, 0.00844039/step, 0.383335 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49836500 1925.3538 10377.3667 6947.2291 84.6721 -67681.7730 -674.2429 0.0000 0.0000 21898.3728 -27123.0215 309.4570 -49021.3943 -26954.0615 309.9056 -608.4947 -577.8134 312663.0566 -13.3242 -13.1886 PRESSURE: 49837000 330.902 -273.739 -330.516 -273.739 -1050.42 -247.215 -330.516 -247.215 463.998 GPRESSURE: 49837000 371.275 -294.745 -241.697 -138.864 -940.983 -154.323 -217.829 -346.161 423.303 PRESSAVG: 49837000 13.4614 -32.6385 -69.7907 -32.6385 -37.22 12.737 -69.7907 12.737 9.62648 GPRESSAVG: 49837000 14.4102 -29.9643 -69.339 -33.4588 -36.8996 13.766 -68.1892 15.5882 10.9147 TIMING: 49837000 CPU: 75160, 0.00844123/step Wall: 75160, 0.00844123/step, 0.3822 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49837000 1835.2978 10510.8647 6878.2169 82.9181 -67786.9801 -582.5118 0.0000 0.0000 21849.4912 -27212.7032 308.7662 -49062.1944 -27039.2774 310.5640 -85.1720 -48.8017 310790.5160 -4.7107 -3.8582 LDB: ============= START OF LOAD BALANCING ============== 75163.1 LDB: ============== END OF LOAD BALANCING =============== 75163.1 LDB: =============== DONE WITH MIGRATION ================ 75163.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75163.4 LDB: Largest compute 128 load 0.038105 is 12.9% of average load 0.296502 LDB: Average compute 0.010185 is 3.4% of average load 0.296502 LDB: TIME 75163.4 LOAD: AVG 0.296502 MAX 0.32037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75163.4 LOAD: AVG 0.296502 MAX 0.32037 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75163.4 LOAD: AVG 0.296502 MAX 0.312381 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75163.4 LDB: =============== DONE WITH MIGRATION ================ 75163.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49837500 -626.035 -78.395 -144.616 -78.395 -356.122 -70.2282 -144.616 -70.2282 41.4144 GPRESSURE: 49837500 -602.876 92.462 -183.22 -60.7376 -417.313 -60.2873 -132.614 -211.769 134.195 PRESSAVG: 49837500 57.8415 -43.9428 -36.7836 -43.9428 -6.78676 -35.4248 -36.7836 -35.4248 24.8827 GPRESSAVG: 49837500 57.6786 -42.1455 -36.4343 -44.6035 -4.49035 -37.2978 -37.6632 -34.3676 26.4116 TIMING: 49837500 CPU: 75164.2, 0.00838314/step Wall: 75164.2, 0.00838314/step, 0.378405 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49837500 1811.6022 10401.9404 6911.4635 79.0948 -67731.5815 -751.8213 0.0000 0.0000 22144.7368 -27134.5650 312.9385 -49279.3019 -26957.3712 310.0212 -313.5808 -295.3316 312195.9415 25.3125 26.5333 PRESSURE: 49838000 -113.987 65.2474 -231.39 65.2474 738.958 -10.9388 -231.39 -10.9388 327.5 GPRESSURE: 49838000 -84.8429 222.577 -121.861 12.0529 827.481 108.781 -389.893 114.349 258.495 PRESSAVG: 49838000 -1.42464 31.4962 -27.3375 31.4962 -29.1402 -0.947579 -27.3375 -0.947579 0.526943 GPRESSAVG: 49838000 0.0372418 31.4478 -26.5309 31.9322 -27.9854 0.461036 -29.1331 -3.29531 0.160811 TIMING: 49838000 CPU: 75168.4, 0.0083924/step Wall: 75168.4, 0.0083924/step, 0.377658 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49838000 1851.6007 10334.4345 6939.9734 79.4090 -67891.6342 -409.9082 0.0000 0.0000 21932.1245 -27164.0004 309.9339 -49096.1249 -26987.4047 311.1238 317.4905 333.7112 311361.4053 -10.0126 -9.2624 PRESSURE: 49838500 115.293 -85.462 425.903 -85.462 -238.51 217.699 425.903 217.699 -38.4044 GPRESSURE: 49838500 128.019 -15.4578 444.581 -168.472 -259.308 410.98 388.179 153.335 -86.2216 PRESSAVG: 49838500 -16.1867 -16.5578 -56.4861 -16.5578 5.98323 25.5446 -56.4861 25.5446 4.51027 GPRESSAVG: 49838500 -17.2359 -17.7003 -56.8487 -15.7825 7.58126 25.897 -56.2622 25.685 4.29662 TIMING: 49838500 CPU: 75172.6, 0.00839624/step Wall: 75172.6, 0.00839624/step, 0.376665 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49838500 1837.1606 10391.4451 6908.4757 87.0599 -67895.9073 -551.6705 0.0000 0.0000 21847.7818 -27375.6547 308.7420 -49223.4365 -27217.7655 310.0826 -53.8736 -72.5033 310659.9149 -1.8977 -1.7860 LDB: ============= START OF LOAD BALANCING ============== 75176.5 LDB: ============== END OF LOAD BALANCING =============== 75176.5 LDB: =============== DONE WITH MIGRATION ================ 75176.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75176.8 LDB: Largest compute 754 load 0.039945 is 13.4% of average load 0.297169 LDB: Average compute 0.010214 is 3.4% of average load 0.297169 LDB: TIME 75176.8 LOAD: AVG 0.297169 MAX 0.32676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75176.8 LOAD: AVG 0.297169 MAX 0.32676 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75176.8 LOAD: AVG 0.297169 MAX 0.313447 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75176.9 LDB: =============== DONE WITH MIGRATION ================ 75176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49839000 -494.904 1.52717 -39.4154 1.52717 110.194 259.059 -39.4154 259.059 -526.077 GPRESSURE: 49839000 -487.89 17.1235 12.8009 149.903 22.619 274.943 -86.3167 238.345 -379.65 PRESSAVG: 49839000 11.4438 -14.3397 28.5533 -14.3397 -36.5103 -36.1155 28.5533 -36.1155 7.99167 GPRESSAVG: 49839000 12.219 -12.0405 27.6683 -14.5832 -38.5212 -34.3741 30.6565 -37.1995 7.89159 TIMING: 49839000 CPU: 75176.8, 0.00836462/step Wall: 75176.8, 0.00836462/step, 0.374084 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49839000 1917.9341 10241.5857 6887.5191 73.1177 -67825.3555 -657.5846 0.0000 0.0000 21946.9737 -27415.8097 310.1438 -49362.7834 -27249.1698 308.7165 -303.5956 -281.6402 310974.1550 -5.6916 -6.1369 PRESSURE: 49839500 -373.541 -429.228 -64.4505 -429.228 -308.168 127.507 -64.4505 127.507 -308.041 GPRESSURE: 49839500 -409.435 -427.081 97.1147 -339.911 -130.903 84.6004 -207.201 -55.045 -373.697 PRESSAVG: 49839500 25.1564 -26.1198 -94.5277 -26.1198 3.70557 -7.7803 -94.5277 -7.7803 -25.824 GPRESSAVG: 49839500 24.8738 -25.9465 -93.8655 -25.8301 5.13844 -9.51306 -93.071 -8.00448 -27.1039 TIMING: 49839500 CPU: 75180.9, 0.00833117/step Wall: 75180.9, 0.00833117/step, 0.371431 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49839500 1885.3503 10210.1848 6973.7484 88.9359 -67964.8542 -597.4908 0.0000 0.0000 21997.9387 -27406.1869 310.8640 -49404.1256 -27233.0559 310.7974 -329.9164 -304.6783 311699.3358 1.0127 0.9694 WRITING COORDINATES TO DCD FILE AT STEP 49840000 WRITING COORDINATES TO RESTART FILE AT STEP 49840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49840000 286.467 -283.814 335.206 -283.814 -398.723 70.471 335.206 70.471 308.315 GPRESSURE: 49840000 91.8344 -279.605 338.363 -314.999 -235.286 29.1216 112.323 -69.1831 334.298 PRESSAVG: 49840000 -12.6727 2.11699 -52.87 2.11699 -24.36 10.09 -52.87 10.09 -37.8677 GPRESSAVG: 49840000 -12.7635 -0.688882 -52.5253 3.42555 -22.9523 12.0957 -54.2372 10.0805 -36.9681 TIMING: 49840000 CPU: 75185.1, 0.00838212/step Wall: 75185.1, 0.00838212/step, 0.372539 hours remaining, 3852.597656 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: 49840000 1865.4760 10331.0742 6895.7506 84.7192 -67861.0423 -599.6317 0.0000 0.0000 21799.5430 -27484.1108 308.0604 -49283.6539 -27328.4816 309.1868 65.3533 63.6157 311368.7788 -24.9668 -24.2280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49840000 LDB: ============= START OF LOAD BALANCING ============== 75189.9 LDB: ============== END OF LOAD BALANCING =============== 75189.9 LDB: =============== DONE WITH MIGRATION ================ 75189.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75190.3 LDB: Largest compute 754 load 0.039705 is 13.4% of average load 0.297188 LDB: Average compute 0.010195 is 3.4% of average load 0.297188 LDB: TIME 75190.3 LOAD: AVG 0.297188 MAX 0.323969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75190.3 LOAD: AVG 0.297188 MAX 0.323969 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75190.3 LOAD: AVG 0.297188 MAX 0.313361 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75190.3 LDB: =============== DONE WITH MIGRATION ================ 75190.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49840500 -9.19385 296.007 75.1335 296.007 -38.4381 439.057 75.1335 439.057 -88.9855 GPRESSURE: 49840500 -80.0217 266.295 -51.4618 242.558 3.5187 406.365 53.1633 137.764 -81.6514 PRESSAVG: 49840500 -57.0672 31.814 13.8977 31.814 -28.22 -12.568 13.8977 -12.568 -4.23403 GPRESSAVG: 49840500 -54.6369 34.053 14.7489 30.0938 -28.2011 -11.5388 13.1927 -12.4311 -2.46265 TIMING: 49840500 CPU: 75189.4, 0.00848083/step Wall: 75189.4, 0.00848082/step, 0.375748 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49840500 1849.1251 10343.9529 6875.7396 86.0869 -67764.9779 -671.6569 0.0000 0.0000 21896.7430 -27384.9874 309.4339 -49281.7304 -27219.0021 309.1048 -45.5392 -52.7181 311343.4603 -29.8404 -28.4336 PRESSURE: 49841000 26.3949 411.706 39.929 411.706 607.717 -46.2074 39.929 -46.2074 336.01 GPRESSURE: 49841000 53.0781 352.376 -12.3511 255.13 659.306 -53.507 153.679 70.0131 351.014 PRESSAVG: 49841000 9.37902 39.0395 -22.1335 39.0395 6.3362 35.2216 -22.1335 35.2216 -5.44422 GPRESSAVG: 49841000 7.54453 40.0093 -22.903 40.6703 5.57286 34.1434 -22.6048 33.4708 -3.63676 TIMING: 49841000 CPU: 75193.6, 0.00834771/step Wall: 75193.6, 0.00834772/step, 0.368691 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49841000 1859.2843 10253.9188 6889.8053 81.3553 -67977.4800 -475.8404 0.0000 0.0000 21745.9264 -27623.0303 307.3027 -49368.9567 -27450.2058 308.5559 323.3740 354.4661 310541.7555 3.4237 3.1602 PRESSURE: 49841500 -254.23 159.171 138.882 159.171 1014.65 -37.4627 138.882 -37.4627 732.33 GPRESSURE: 49841500 40.3153 171.641 192.884 251.5 956.443 -25.2113 73.5165 -8.36524 590.047 PRESSAVG: 49841500 59.4274 51.8678 6.49646 51.8678 -36.5933 -6.63783 6.49646 -6.63783 -14.8922 GPRESSAVG: 49841500 58.8229 54.3181 5.62401 52.3432 -35.2699 -5.55426 8.33874 -5.8296 -15.9148 TIMING: 49841500 CPU: 75197.7, 0.00833588/step Wall: 75197.7, 0.00833588/step, 0.36701 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49841500 1834.8511 10365.2332 6888.7022 82.1631 -68036.9574 -597.7585 0.0000 0.0000 21868.0613 -27595.7050 309.0286 -49463.7663 -27420.9191 308.1977 497.5837 528.9350 310784.7037 2.6473 2.5461 LDB: ============= START OF LOAD BALANCING ============== 75203.3 LDB: ============== END OF LOAD BALANCING =============== 75203.3 LDB: =============== DONE WITH MIGRATION ================ 75203.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75203.6 LDB: Largest compute 143 load 0.038704 is 13.0% of average load 0.296749 LDB: Average compute 0.010201 is 3.4% of average load 0.296749 LDB: TIME 75203.6 LOAD: AVG 0.296749 MAX 0.320431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75203.6 LOAD: AVG 0.296749 MAX 0.320431 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75203.6 LOAD: AVG 0.296749 MAX 0.312428 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75203.6 LDB: =============== DONE WITH MIGRATION ================ 75203.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49842000 407.251 244.065 -285.242 244.065 267.496 156.688 -285.242 156.688 54.1404 GPRESSURE: 49842000 407.783 445.293 -223.991 191.4 367.704 -17.2226 -286.561 50.224 -22.44 PRESSAVG: 49842000 56.5228 40.5086 -34.3914 40.5086 -36.3961 -19.9593 -34.3914 -19.9593 -9.57482 GPRESSAVG: 49842000 57.1161 39.2476 -33.1496 38.3443 -36.9802 -20.4002 -35.5048 -18.1958 -9.70899 TIMING: 49842000 CPU: 75201.9, 0.00839236/step Wall: 75201.9, 0.00839236/step, 0.368332 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49842000 1921.7321 10467.0602 6802.3956 84.2919 -68030.5858 -417.1249 0.0000 0.0000 21961.0486 -27211.1822 310.3427 -49172.2309 -27040.7839 309.6333 242.9627 251.0155 310164.3610 3.5173 3.4756 PRESSURE: 49842500 535.014 -349.002 -232.181 -349.002 30.0341 -152.637 -232.181 -152.637 -45.024 GPRESSURE: 49842500 479.198 -154.468 -389.106 -335.36 103.208 -121.826 -110.834 -403.784 -57.385 PRESSAVG: 49842500 20.0682 96.784 -6.78067 96.784 -62.2147 25.653 -6.78067 25.653 14.1272 GPRESSAVG: 49842500 21.0196 95.775 -7.55518 95.6178 -61.1347 26.5241 -7.80463 24.3723 12.1784 TIMING: 49842500 CPU: 75206.1, 0.00836664/step Wall: 75206.1, 0.00836664/step, 0.366041 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49842500 1889.6548 10506.3873 6893.6521 81.0863 -67940.8893 -479.9191 0.0000 0.0000 22051.7246 -26998.3033 311.6241 -49050.0279 -26827.1659 310.8246 173.3414 175.0070 311421.1415 -9.3398 -9.3122 PRESSURE: 49843000 696.984 269.569 28.1452 269.569 -94.5111 95.7556 28.1452 95.7556 216.481 GPRESSURE: 49843000 729.032 212.943 177.841 130.052 -79.443 70.4934 -13.154 22.0077 252.637 PRESSAVG: 49843000 54.229 28.0234 -20.4502 28.0234 -39.6863 37.0295 -20.4502 37.0295 -12.7074 GPRESSAVG: 49843000 53.5265 27.5249 -17.853 26.6019 -40.0963 37.3983 -22.6075 36.4995 -11.6741 TIMING: 49843000 CPU: 75210.3, 0.00835194/step Wall: 75210.3, 0.00835194/step, 0.364238 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49843000 1861.7867 10369.5229 6867.1570 66.6616 -67799.9083 -458.2011 0.0000 0.0000 21937.0282 -27155.9530 310.0032 -49092.9812 -26991.3330 310.7576 272.9847 300.7420 311202.9395 0.6117 0.5854 PRESSURE: 49843500 172.342 -109.104 75.6235 -109.104 -135.984 -125.415 75.6235 -125.415 814.824 GPRESSURE: 49843500 232.787 92.9696 63.7293 -157.889 -64.5086 -80.6843 113.221 -219.015 764.973 PRESSAVG: 49843500 94.4523 55.2694 -13.4237 55.2694 -39.3526 15.5305 -13.4237 15.5305 -1.11189 GPRESSAVG: 49843500 95.0972 56.702 -12.1392 57.6411 -39.1537 15.1665 -14.7533 16.1988 -1.3813 TIMING: 49843500 CPU: 75214.5, 0.00841775/step Wall: 75214.5, 0.00841775/step, 0.365938 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49843500 1883.9117 10477.0850 6922.8615 83.6669 -67876.8361 -607.6255 0.0000 0.0000 21763.6811 -27353.2554 307.5536 -49116.9365 -27187.8496 309.6679 283.7272 311.0837 311189.4558 17.9960 18.1874 LDB: ============= START OF LOAD BALANCING ============== 75216.7 LDB: ============== END OF LOAD BALANCING =============== 75216.7 LDB: =============== DONE WITH MIGRATION ================ 75216.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75217.1 LDB: Largest compute 754 load 0.041011 is 13.8% of average load 0.296460 LDB: Average compute 0.010181 is 3.4% of average load 0.296460 LDB: TIME 75217.1 LOAD: AVG 0.29646 MAX 0.320458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75217.1 LOAD: AVG 0.29646 MAX 0.320458 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75217.1 LOAD: AVG 0.29646 MAX 0.312667 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75217.1 LDB: =============== DONE WITH MIGRATION ================ 75217.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49844000 400.009 -26.4751 -154.086 -26.4751 -547.848 -176.622 -154.086 -176.622 -347.754 GPRESSURE: 49844000 392.621 -202.328 -143.466 137.554 -493.172 -13.8207 -175.853 -265.547 -324.944 PRESSAVG: 49844000 60.9752 30.1809 -30.915 30.1809 -35.6355 -34.3644 -30.915 -34.3644 -14.4184 GPRESSAVG: 49844000 62.1784 29.3296 -30.927 30.3881 -38.4506 -32.8782 -29.0638 -34.3125 -12.658 TIMING: 49844000 CPU: 75218.7, 0.00841337/step Wall: 75218.7, 0.00841337/step, 0.364579 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49844000 1847.7629 10402.3834 6924.5565 79.5471 -67632.4236 -871.3321 0.0000 0.0000 21859.9350 -27389.5708 308.9138 -49249.5058 -27215.6861 309.3741 -165.1977 -141.8316 310958.0226 3.6404 3.6899 PRESSURE: 49844500 776.51 -9.44942 433.326 -9.44942 637.856 -92.5489 433.326 -92.5489 -253.263 GPRESSURE: 49844500 796.922 118.14 531.676 123.178 554.661 -39.041 234.047 48.2144 -167.724 PRESSAVG: 49844500 71.3893 94.5483 31.9775 94.5483 -6.40584 51.004 31.9775 51.004 16.0688 GPRESSAVG: 49844500 71.5722 94.2473 31.974 92.8532 -7.3069 50.2249 31.1339 51.5928 16.1956 TIMING: 49844500 CPU: 75222.9, 0.00841688/step Wall: 75222.9, 0.00841688/step, 0.363562 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49844500 1889.5605 10372.8354 6951.7951 85.6333 -68096.9091 -528.6317 0.0000 0.0000 21729.9808 -27595.7358 307.0773 -49325.7165 -27423.7806 309.7415 387.0341 394.6196 310083.7029 27.0174 26.8203 WRITING COORDINATES TO DCD FILE AT STEP 49845000 WRITING COORDINATES TO RESTART FILE AT STEP 49845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49845000 -143.877 36.427 221.526 36.427 772.876 106.561 221.526 106.561 330.325 GPRESSURE: 49845000 -182.152 144.063 149.24 115.35 646.345 188.486 431.749 59.497 607.714 PRESSAVG: 49845000 -27.7686 110.597 9.25657 110.597 13.6026 -19.9052 9.25657 -19.9052 3.5696 GPRESSAVG: 49845000 -28.7371 108.792 9.25761 110.355 16.2977 -20.8307 11.8684 -17.1361 6.51419 TIMING: 49845000 CPU: 75227.1, 0.00847693/step Wall: 75227.1, 0.00847693/step, 0.364979 hours remaining, 3852.597656 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: 49845000 1810.9810 10425.1035 6882.6886 97.7088 -68004.9711 -536.5967 0.0000 0.0000 21912.8428 -27412.2431 309.6614 -49325.0858 -27239.8793 308.9961 319.7748 357.3023 309975.8146 -3.5321 -1.9751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49845000 LDB: ============= START OF LOAD BALANCING ============== 75230.2 LDB: ============== END OF LOAD BALANCING =============== 75230.2 LDB: =============== DONE WITH MIGRATION ================ 75230.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75230.6 LDB: Largest compute 2960 load 0.038106 is 12.8% of average load 0.297492 LDB: Average compute 0.010210 is 3.4% of average load 0.297492 LDB: TIME 75230.6 LOAD: AVG 0.297492 MAX 0.318954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75230.6 LOAD: AVG 0.297492 MAX 0.318954 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75230.6 LOAD: AVG 0.297492 MAX 0.313428 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75230.6 LDB: =============== DONE WITH MIGRATION ================ 75230.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49845500 -660.06 -235.088 -194.112 -235.088 -218.417 103.729 -194.112 103.729 251.977 GPRESSURE: 49845500 -564.009 -156.289 -88.4828 -463.315 -352.827 -34.2382 -173.794 73.1722 264.525 PRESSAVG: 49845500 50.9002 60.3018 28.0905 60.3018 -19.2898 -34.2048 28.0905 -34.2048 31.4962 GPRESSAVG: 49845500 50.6917 60.1543 30.2916 61.5836 -19.1362 -32.9892 29.3927 -33.9154 31.1052 TIMING: 49845500 CPU: 75231.4, 0.00845777/step Wall: 75231.4, 0.00845777/step, 0.362979 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49845500 1879.3933 10405.4179 6889.4974 69.6182 -67800.3739 -820.5937 0.0000 0.0000 21984.1851 -27392.8556 310.6696 -49377.0407 -27216.5378 310.7210 -208.8332 -217.4369 310788.2708 21.0355 20.8869 PRESSURE: 49846000 279.477 -100.219 -426.823 -100.219 -340.083 -114.142 -426.823 -114.142 119.088 GPRESSURE: 49846000 170.947 -207.026 -386.57 -58.3549 -274.04 -34.8154 -216.441 30.6978 206.915 PRESSAVG: 49846000 85.6837 3.31243 -70.7251 3.31243 -30.7681 -77.9281 -70.7251 -77.9281 17.5555 GPRESSAVG: 49846000 85.1409 2.26987 -71.9024 4.59735 -29.3732 -76.9331 -69.4975 -76.9068 15.7419 TIMING: 49846000 CPU: 75235.6, 0.00843945/step Wall: 75235.6, 0.00843945/step, 0.361021 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49846000 1888.0999 10308.9739 6864.5084 85.6364 -67797.9201 -602.2177 0.0000 0.0000 21884.1481 -27368.7710 309.2559 -49252.9191 -27194.9242 310.1672 19.4941 34.6072 310747.2855 24.1570 23.8366 PRESSURE: 49846500 -35.5686 594.54 64.6235 594.54 130.839 47.4809 64.6235 47.4809 -446.695 GPRESSURE: 49846500 -25.528 461.353 -61.4966 563.708 247.245 -36.3206 78.1226 91.6612 -424.646 PRESSAVG: 49846500 61.5223 16.9126 -64.3877 16.9126 -63.6195 -41.398 -64.3877 -41.398 -19.2039 GPRESSAVG: 49846500 62.1858 19.6324 -62.3591 16.4578 -63.3438 -42.2096 -65.6121 -40.0652 -18.6337 TIMING: 49846500 CPU: 75239.8, 0.00838956/step Wall: 75239.8, 0.00838956/step, 0.357722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49846500 1914.8680 10281.9516 6828.3973 74.7335 -67655.6063 -621.8819 0.0000 0.0000 22015.1339 -27162.4038 311.1070 -49177.5378 -26986.3002 310.6146 -117.1414 -67.6432 311012.9560 -7.1004 -6.5972 LDB: ============= START OF LOAD BALANCING ============== 75243.7 LDB: ============== END OF LOAD BALANCING =============== 75243.7 LDB: =============== DONE WITH MIGRATION ================ 75243.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75244 LDB: Largest compute 754 load 0.043537 is 14.6% of average load 0.297778 LDB: Average compute 0.010210 is 3.4% of average load 0.297778 LDB: TIME 75244 LOAD: AVG 0.297778 MAX 0.319358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75244 LOAD: AVG 0.297778 MAX 0.319358 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75244 LOAD: AVG 0.297778 MAX 0.313809 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75244 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75244.1 PRESSURE: 49847000 -364.352 -210.42 160.387 -210.42 -336.092 -103.095 160.387 -103.095 -802.546 GPRESSURE: 49847000 -390.386 -42.807 67.5135 -293.426 -272.734 -132.78 313.046 111.77 -777.688 PRESSAVG: 49847000 29.976 51.8778 17.4876 51.8778 -74.9233 -15.4228 17.4876 -15.4228 1.39805 GPRESSAVG: 49847000 29.2223 51.7652 17.3185 50.936 -74.5974 -14.134 19.3118 -16.8935 -0.368579 TIMING: 49847000 CPU: 75244, 0.00848574/step Wall: 75244, 0.00848574/step, 0.360644 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49847000 1877.3324 10349.2690 6911.4624 83.3555 -67593.9515 -771.0958 0.0000 0.0000 21942.1634 -27201.4647 310.0758 -49143.6281 -27028.3384 310.7268 -500.9965 -480.2695 311136.2366 -14.5164 -15.2479 PRESSURE: 49847500 524.169 164.453 160.918 164.453 44.1611 45.6176 160.918 45.6176 -270.63 GPRESSURE: 49847500 470.569 298.867 190.929 -1.2566 157.253 15.9318 122.665 -39.1295 -251.003 PRESSAVG: 49847500 31.7231 40.963 -57.0572 40.963 -4.93233 13.9178 -57.0572 13.9178 45.7275 GPRESSAVG: 49847500 30.198 37.8504 -55.4434 44.1538 -6.95265 14.3228 -58.4843 13.8253 43.5315 TIMING: 49847500 CPU: 75248.2, 0.00843571/step Wall: 75248.2, 0.00843571/step, 0.357346 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49847500 1863.3569 10363.3130 6874.0311 98.6406 -67742.4379 -632.8005 0.0000 0.0000 21981.2569 -27194.6399 310.6282 -49175.8968 -27021.5374 311.0340 99.2335 125.6062 311428.2772 24.1728 22.2589 PRESSURE: 49848000 200.627 -266.911 101.028 -266.911 -125.534 167.251 101.028 167.251 -231.572 GPRESSURE: 49848000 131.794 -312.507 111.563 -151.145 -46.9072 105.292 212.482 194.992 -184.773 PRESSAVG: 49848000 42.2731 64.6103 -5.38664 64.6103 -47.7186 18.7808 -5.38664 18.7808 -14.2943 GPRESSAVG: 49848000 43.5487 63.8673 -7.80117 65.8464 -44.8892 19.7056 -6.04052 18.6721 -14.6703 TIMING: 49848000 CPU: 75252.4, 0.00839495/step Wall: 75252.4, 0.00839496/step, 0.354454 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49848000 1909.1337 10376.6365 6892.4011 94.2866 -67516.2626 -781.1931 0.0000 0.0000 21912.7438 -27112.2540 309.6600 -49024.9977 -26935.9430 311.1234 -52.1596 -33.2953 310800.3571 -6.5799 -5.3369 LDB: ============= START OF LOAD BALANCING ============== 75257.2 LDB: ============== END OF LOAD BALANCING =============== 75257.2 LDB: =============== DONE WITH MIGRATION ================ 75257.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75257.5 LDB: Largest compute 754 load 0.041524 is 14.0% of average load 0.296955 LDB: Average compute 0.010204 is 3.4% of average load 0.296955 LDB: TIME 75257.5 LOAD: AVG 0.296955 MAX 0.322569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75257.5 LOAD: AVG 0.296955 MAX 0.322569 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75257.5 LOAD: AVG 0.296955 MAX 0.312829 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75257.5 LDB: =============== DONE WITH MIGRATION ================ 75257.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49848500 -113.865 -299.063 199.779 -299.063 -213.865 328.419 199.779 328.419 -200.008 GPRESSURE: 49848500 -39.2282 -221.223 227.945 -207.601 -271.303 327.45 311.865 90.0222 -128.495 PRESSAVG: 49848500 161.099 55.7619 -6.97612 55.7619 -56.0462 20.6773 -6.97612 20.6773 -0.341989 GPRESSAVG: 49848500 160.873 56.2818 -8.23836 54.7813 -56.4009 20.3449 -7.45353 20.3464 1.37179 TIMING: 49848500 CPU: 75256.7, 0.00845362/step Wall: 75256.7, 0.00845362/step, 0.355757 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49848500 1873.5445 10391.1804 6915.1923 92.2172 -67773.2474 -599.7027 0.0000 0.0000 21841.2403 -27259.5754 308.6496 -49100.8158 -27093.1796 309.8396 -175.9127 -146.3422 312402.4708 34.9035 35.2813 PRESSURE: 49849000 -136.804 -104.43 -37.5865 -104.43 48.5084 108.504 -37.5865 108.504 -108.866 GPRESSURE: 49849000 -11.8267 -233.077 -24.071 24.5166 -4.40864 335.585 -77.4137 52.2265 -171.816 PRESSAVG: 49849000 21.5354 32.953 25.7742 32.953 -83.5563 -29.1549 25.7742 -29.1549 4.49973 GPRESSAVG: 49849000 22.0215 33.2277 26.423 32.1906 -81.6278 -29.81 26.279 -29.0488 3.2766 TIMING: 49849000 CPU: 75260.9, 0.00840309/step Wall: 75260.9, 0.00840309/step, 0.352463 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49849000 1906.7806 10336.5105 6822.2882 91.7427 -67791.9464 -465.5714 0.0000 0.0000 22028.0722 -27072.1235 311.2898 -49100.1957 -26897.3143 310.4400 -65.7207 -62.6838 311937.4068 -19.1737 -18.7765 PRESSURE: 49849500 446.473 265.451 -179.311 265.451 313.537 -92.8326 -179.311 -92.8326 49.1374 GPRESSURE: 49849500 525.852 404.856 -64.5739 47.5535 273.126 112.736 -221.752 -60.7131 28.0004 PRESSAVG: 49849500 21.7356 10.8258 -29.0742 10.8258 -0.0223828 -45.3642 -29.0742 -45.3642 -14.3142 GPRESSAVG: 49849500 22.0873 14.5526 -28.6147 10.6497 1.04962 -45.7852 -31.1958 -46.8298 -14.6476 TIMING: 49849500 CPU: 75265.1, 0.00838355/step Wall: 75265.1, 0.00838355/step, 0.350479 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49849500 1890.1147 10392.8307 6829.8839 75.3149 -67672.4592 -625.7289 0.0000 0.0000 21890.3637 -27219.6802 309.3438 -49110.0439 -27041.1049 310.8872 269.7157 275.6596 311721.0548 2.4663 2.8298 LDB: ============= START OF LOAD BALANCING ============== 75270.7 LDB: ============== END OF LOAD BALANCING =============== 75270.7 LDB: =============== DONE WITH MIGRATION ================ 75270.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75271 LDB: Largest compute 754 load 0.041693 is 14.0% of average load 0.297579 LDB: Average compute 0.010201 is 3.4% of average load 0.297579 LDB: TIME 75271 LOAD: AVG 0.297579 MAX 0.320416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75271 LOAD: AVG 0.297579 MAX 0.320416 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75271 LOAD: AVG 0.297579 MAX 0.313742 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75271 LDB: =============== DONE WITH MIGRATION ================ 75271 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49850000 WRITING COORDINATES TO RESTART FILE AT STEP 49850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49850000 564.383 -6.12811 345.413 -6.12811 -29.2377 372.189 345.413 372.189 -409.741 GPRESSURE: 49850000 465.436 87.3443 438.093 76.1358 5.56569 329.557 352.88 424.145 -209.507 PRESSAVG: 49850000 8.42109 71.306 6.92106 71.306 7.00357 26.4906 6.92106 26.4906 -7.65737 GPRESSAVG: 49850000 10.2239 70.8821 8.15345 73.0344 4.89782 26.5584 8.61004 28.4711 -7.38034 TIMING: 49850000 CPU: 75269.3, 0.00845674/step Wall: 75269.3, 0.00845674/step, 0.352364 hours remaining, 3852.597656 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: 49850000 1850.8830 10388.5273 6890.0642 84.9313 -67543.7542 -764.9634 0.0000 0.0000 21858.6450 -27235.6667 308.8956 -49094.3118 -27067.5707 309.8481 41.8013 87.1648 310807.0304 2.5891 2.5805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49850000 PRESSURE: 49850500 -766.51 73.2965 -91.4411 73.2965 -401.904 111.377 -91.4411 111.377 -463.12 GPRESSURE: 49850500 -699.748 -41.9289 -5.62001 6.37156 -366.361 134.644 -152.489 105.044 -521.035 PRESSAVG: 49850500 64.1718 52.9509 -25.8523 52.9509 -24.9759 -4.52047 -25.8523 -4.52047 0.836429 GPRESSAVG: 49850500 66.0732 50.7232 -25.4686 54.2842 -24.5117 -4.24296 -22.8135 -5.66716 1.04244 TIMING: 49850500 CPU: 75273.5, 0.00838429/step Wall: 75273.5, 0.00838429/step, 0.348181 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49850500 1898.8579 10348.3020 6929.9984 80.3165 -67641.2699 -705.5686 0.0000 0.0000 21836.5414 -27252.8222 308.5832 -49089.3636 -27088.3744 309.1699 -543.8448 -529.0476 311816.2683 13.3441 14.2013 PRESSURE: 49851000 488.408 -132.549 -81.6398 -132.549 248.372 133.329 -81.6398 133.329 139.32 GPRESSURE: 49851000 537.008 -53.8571 -247.943 -60.535 368.947 198.561 0.579843 -93.2272 78.0689 PRESSAVG: 49851000 28.1398 10.1073 0.660845 10.1073 7.09146 -14.3336 0.660845 -14.3336 13.9528 GPRESSAVG: 49851000 27.4634 10.9042 2.18898 7.89203 8.93269 -13.6746 -0.424627 -12.1498 12.6166 TIMING: 49851000 CPU: 75277.7, 0.00837844/step Wall: 75277.7, 0.00837844/step, 0.346774 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49851000 1840.1638 10324.2149 6879.4102 88.6575 -67868.3605 -591.2025 0.0000 0.0000 21829.1117 -27498.0048 308.4782 -49327.1166 -27323.2308 308.7464 292.0334 328.0077 310586.9989 16.3947 16.3376 PRESSURE: 49851500 27.7105 211.123 65.7413 211.123 -44.6124 -64.8765 65.7413 -64.8765 308.335 GPRESSURE: 49851500 49.4267 -4.0628 71.0315 266.286 -45.8898 39.4257 63.2619 -74.1341 339.518 PRESSAVG: 49851500 105.607 -40.4955 -54.4007 -40.4955 -31.2331 43.1 -54.4007 43.1 14.4565 GPRESSAVG: 49851500 106.993 -40.7928 -56.095 -40.0731 -33.745 45.2305 -50.8791 39.8047 14.1901 TIMING: 49851500 CPU: 75281.8, 0.00834097/step Wall: 75281.8, 0.00834097/step, 0.344065 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49851500 1921.7313 10344.6887 6881.7578 76.9913 -67754.8654 -640.0818 0.0000 0.0000 22029.4704 -27140.3076 311.3096 -49169.7781 -26973.3513 308.9574 97.1443 114.3517 311099.0551 29.6101 29.1460 LDB: ============= START OF LOAD BALANCING ============== 75284.1 LDB: ============== END OF LOAD BALANCING =============== 75284.1 LDB: =============== DONE WITH MIGRATION ================ 75284.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75284.4 LDB: Largest compute 754 load 0.040771 is 13.7% of average load 0.297332 LDB: Average compute 0.010176 is 3.4% of average load 0.297332 LDB: TIME 75284.4 LOAD: AVG 0.297332 MAX 0.319844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75284.4 LOAD: AVG 0.297332 MAX 0.319844 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75284.4 LOAD: AVG 0.297332 MAX 0.313632 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75284.4 LDB: =============== DONE WITH MIGRATION ================ 75284.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49852000 -564.417 176.136 -139.551 176.136 -19.2036 6.98944 -139.551 6.98944 -674.02 GPRESSURE: 49852000 -540.308 256.784 -84.1113 141.263 -47.5128 0.24148 -173.04 -11.1405 -554.679 PRESSAVG: 49852000 78.1761 -2.92754 -51.5749 -2.92754 -27.4918 60.9142 -51.5749 60.9142 -3.61852 GPRESSAVG: 49852000 77.1704 -1.46102 -50.9135 -2.77636 -27.4888 61.6294 -51.975 62.8374 -3.29028 TIMING: 49852000 CPU: 75286, 0.00837493/step Wall: 75286, 0.00837493/step, 0.344303 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49852000 1848.3004 10311.7823 6865.4683 82.6325 -67665.5707 -766.2312 0.0000 0.0000 21695.5342 -27628.0842 306.5905 -49323.6184 -27463.3739 309.5041 -419.2135 -380.8332 312168.9455 15.6886 15.4638 PRESSURE: 49852500 -144.517 -51.02 -44.7567 -51.02 -109.763 274.6 -44.7567 274.6 -130.835 GPRESSURE: 49852500 -209.805 157.879 -123.702 -65.4319 -73.8832 322.161 -120.61 415.616 -82.8202 PRESSAVG: 49852500 56.2827 3.70983 37.2018 3.70983 -33.2665 -2.95766 37.2018 -2.95766 -5.82276 GPRESSAVG: 49852500 56.4453 5.00444 38.3229 1.87589 -33.3122 -3.15936 37.2407 -0.942458 -5.94306 TIMING: 49852500 CPU: 75290.2, 0.00839028/step Wall: 75290.2, 0.00839028/step, 0.343768 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49852500 1869.7090 10213.6623 6900.3203 88.3638 -67757.5274 -584.1755 0.0000 0.0000 21805.8748 -27463.7727 308.1498 -49269.6475 -27297.0174 308.5738 -128.3718 -122.1696 310579.8319 5.7311 5.7300 PRESSURE: 49853000 -142.717 -208.903 -47.735 -208.903 129.7 52.4319 -47.735 52.4319 -148.086 GPRESSURE: 49853000 -60.858 -102.444 -6.91919 104.977 135.915 -28.2465 100.487 66.7758 -88.6701 PRESSAVG: 49853000 50.2513 3.452 -22.0779 3.452 7.35067 4.80467 -22.0779 4.80467 0.310471 GPRESSAVG: 49853000 49.9935 2.45016 -22.2002 4.6073 7.25897 3.80405 -21.633 3.68107 0.858894 TIMING: 49853000 CPU: 75294.4, 0.00843978/step Wall: 75294.4, 0.00843978/step, 0.344624 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49853000 1834.8473 10263.9831 6915.4206 78.5834 -67858.2876 -562.2126 0.0000 0.0000 21831.9490 -27495.7168 308.5183 -49327.6658 -27326.5790 309.0100 -53.7012 -4.5378 311387.7595 19.3042 19.3705 LDB: ============= START OF LOAD BALANCING ============== 75297.5 LDB: ============== END OF LOAD BALANCING =============== 75297.5 LDB: =============== DONE WITH MIGRATION ================ 75297.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75297.8 LDB: Largest compute 754 load 0.036409 is 12.3% of average load 0.296645 LDB: Average compute 0.010189 is 3.4% of average load 0.296645 LDB: TIME 75297.8 LOAD: AVG 0.296645 MAX 0.316139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75297.8 LOAD: AVG 0.296645 MAX 0.316139 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75297.8 LOAD: AVG 0.296645 MAX 0.312749 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75297.8 LDB: =============== DONE WITH MIGRATION ================ 75297.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49853500 -8.22373 -176.505 89.4307 -176.505 150.731 143.121 89.4307 143.121 371.128 GPRESSURE: 49853500 -22.8037 -338.559 200.952 -219.074 251.603 -143.954 46.0031 233.225 411.233 PRESSAVG: 49853500 71.0468 -30.4623 66.0977 -30.4623 -55.8237 14.3215 66.0977 14.3215 11.3593 GPRESSAVG: 49853500 69.1095 -31.5612 63.3723 -31.5525 -53.4264 14.7454 64.1727 12.9997 11.1504 TIMING: 49853500 CPU: 75298.6, 0.00837266/step Wall: 75298.6, 0.00837266/step, 0.340721 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49853500 1829.2163 10319.3126 6866.0398 89.1009 -67700.9339 -666.6060 0.0000 0.0000 21911.0990 -27352.7714 309.6368 -49263.8704 -27177.9406 308.5678 171.2118 213.3442 312824.5250 8.8608 8.9445 PRESSURE: 49854000 514.777 77.208 12.9848 77.208 -102.661 -2.9846 12.9848 -2.9846 -311.498 GPRESSURE: 49854000 475.73 66.3955 53.9886 -11.6751 -48.0357 -181.894 -31.6086 80.7493 -190.039 PRESSAVG: 49854000 83.9715 -6.40058 39.9028 -6.40058 -42.8424 9.23091 39.9028 9.23091 -18.8321 GPRESSAVG: 49854000 83.6467 -5.48528 38.4952 -5.01571 -42.0704 11.0869 39.9701 8.18967 -17.7447 TIMING: 49854000 CPU: 75302.8, 0.00837281/step Wall: 75302.8, 0.0083728/step, 0.339564 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49854000 1840.8490 10395.0230 6862.7426 75.8327 -68045.0178 -339.6017 0.0000 0.0000 22010.7899 -27199.3823 311.0456 -49210.1722 -27028.6090 309.9260 33.5391 79.2184 311239.4338 7.4323 7.9439 PRESSURE: 49854500 -23.5315 358.583 329.852 358.583 240.952 -616.597 329.852 -616.597 61.1586 GPRESSURE: 49854500 -69.3661 221.882 244.296 424.977 261.923 -753.915 424.329 -309.1 79.4505 PRESSAVG: 49854500 -36.5454 51.1566 -42.2259 51.1566 -58.7538 -64.0312 -42.2259 -64.0312 -2.40214 GPRESSAVG: 49854500 -35.9785 51.5847 -44.0349 50.1058 -59.12 -63.0825 -42.077 -61.7625 -3.25821 TIMING: 49854500 CPU: 75307, 0.0083833/step Wall: 75307, 0.0083833/step, 0.338825 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49854500 1887.3742 10374.1945 6921.1027 83.8380 -67842.5892 -532.6886 0.0000 0.0000 22041.9401 -27066.8282 311.4858 -49108.7683 -26890.0270 310.0042 92.8596 90.6692 311416.9717 -32.5671 -32.7856 LDB: ============= START OF LOAD BALANCING ============== 75310.9 LDB: ============== END OF LOAD BALANCING =============== 75310.9 LDB: =============== DONE WITH MIGRATION ================ 75310.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75311.3 LDB: Largest compute 952 load 0.039587 is 13.3% of average load 0.297583 LDB: Average compute 0.010225 is 3.4% of average load 0.297583 LDB: TIME 75311.3 LOAD: AVG 0.297583 MAX 0.326633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75311.3 LOAD: AVG 0.297583 MAX 0.326633 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75311.3 LOAD: AVG 0.297583 MAX 0.313745 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75311.3 LDB: =============== DONE WITH MIGRATION ================ 75311.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49855000 WRITING COORDINATES TO RESTART FILE AT STEP 49855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49855000 287.14 223.989 251.511 223.989 180.311 -161.578 251.511 -161.578 -285.521 GPRESSURE: 49855000 270.21 60.2886 282.012 28.8827 5.25191 -24.076 347.361 -59.0315 -75.4243 PRESSAVG: 49855000 67.9307 9.96448 15.6605 9.96448 -40.8443 -46.1756 15.6605 -46.1756 -10.5598 GPRESSAVG: 49855000 66.7642 9.34431 17.6648 9.41506 -42.1699 -47.5692 15.4204 -46.4949 -8.60718 TIMING: 49855000 CPU: 75311.4, 0.00881359/step Wall: 75311.4, 0.00881359/step, 0.354992 hours remaining, 3852.597656 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: 49855000 1867.9777 10353.2804 6945.7863 85.8356 -67809.3365 -682.3380 0.0000 0.0000 22049.1328 -27189.6616 311.5874 -49238.7944 -27008.9311 311.3747 60.6435 66.6792 310797.1054 5.5089 5.3291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49855000 PRESSURE: 49855500 -269.605 -75.0341 196.621 -75.0341 -748.393 380.48 196.621 380.48 -814.213 GPRESSURE: 49855500 -342.789 168.406 173.639 -75.1236 -555.385 295.748 306.971 288.193 -841.459 PRESSAVG: 49855500 57.1389 4.39874 50.6321 4.39874 -100.382 -16.4688 50.6321 -16.4688 5.17714 GPRESSAVG: 49855500 57.0065 4.8411 50.6451 1.17344 -98.1729 -16.4366 52.5676 -18.9187 4.8265 TIMING: 49855500 CPU: 75315.7, 0.00860922/step Wall: 75315.7, 0.00860922/step, 0.345564 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49855500 1884.3079 10452.4290 6951.1245 91.2647 -67733.6675 -686.3988 0.0000 0.0000 21823.3802 -27217.5599 308.3972 -49040.9401 -27045.2688 310.1896 -610.7367 -579.8774 312095.1939 -12.6885 -12.1133 PRESSURE: 49856000 619.141 128.207 -5.48703 128.207 -89.6364 501.285 -5.48703 501.285 -74.0227 GPRESSURE: 49856000 689.538 285.081 -78.5374 -4.63915 -74.7676 421.025 -217.095 460.194 -54.1558 PRESSAVG: 49856000 83.2516 -1.23778 -39.5353 -1.23778 -82.1367 -24.4718 -39.5353 -24.4718 14.781 GPRESSAVG: 49856000 84.7941 -1.86791 -38.7445 0.13945 -81.79 -23.432 -40.954 -25.0289 14.4788 TIMING: 49856000 CPU: 75319.9, 0.00839759/step Wall: 75319.9, 0.00839759/step, 0.335904 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49856000 1882.0866 10210.2893 6904.2397 81.5999 -67590.1129 -607.3199 0.0000 0.0000 21844.6118 -27274.6054 308.6972 -49119.2171 -27104.1464 309.7387 151.8273 186.8715 312070.3378 5.2986 5.8277 LDB: ============= START OF LOAD BALANCING ============== 75324.6 LDB: ============== END OF LOAD BALANCING =============== 75324.6 LDB: =============== DONE WITH MIGRATION ================ 75324.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75325 LDB: Largest compute 952 load 0.037989 is 12.8% of average load 0.297326 LDB: Average compute 0.010197 is 3.4% of average load 0.297326 LDB: TIME 75325 LOAD: AVG 0.297326 MAX 0.317218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75325 LOAD: AVG 0.297326 MAX 0.317218 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75325 LOAD: AVG 0.297326 MAX 0.313292 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75325 LDB: =============== DONE WITH MIGRATION ================ 75325 Info: useSync: 1 useProxySync: 0 PRESSURE: 49856500 -286.02 -179.419 33.2985 -179.419 -155.12 141.028 33.2985 141.028 187.985 GPRESSURE: 49856500 -186.404 -100.822 -174.148 -309.109 -100.974 264.34 15.057 240.679 37.1866 PRESSAVG: 49856500 52.5942 30.733 -16.3035 30.733 -50.8286 -24.4518 -16.3035 -24.4518 23.7763 GPRESSAVG: 49856500 53.0934 29.4499 -16.339 32.1814 -51.5144 -25.1399 -15.2672 -23.1159 23.9847 TIMING: 49856500 CPU: 75324.1, 0.00837484/step Wall: 75324.1, 0.00837484/step, 0.33383 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49856500 1884.1096 10347.5422 6863.1931 84.5267 -67703.3728 -598.1972 0.0000 0.0000 21822.5691 -27299.6292 308.3857 -49122.1983 -27127.1098 308.1827 -84.3851 -83.3971 311849.7000 8.5140 8.5212 PRESSURE: 49857000 436.444 34.081 134.226 34.081 372.798 -92.1596 134.226 -92.1596 627.719 GPRESSURE: 49857000 381.509 112.716 91.1823 71.1341 357.892 -33.3551 -89.8506 -107.245 772.148 PRESSAVG: 49857000 39.1867 -10.9282 -35.1574 -10.9282 9.90143 44.3085 -35.1574 44.3085 -20.8144 GPRESSAVG: 49857000 40.5156 -8.61132 -35.0672 -9.78859 8.93076 44.9866 -34.829 42.1477 -21.4535 TIMING: 49857000 CPU: 75328.3, 0.00835176/step Wall: 75328.3, 0.00835176/step, 0.33175 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49857000 1786.2048 10365.8120 6893.3697 83.1075 -67802.9191 -556.6313 0.0000 0.0000 21843.1120 -27387.9444 308.6760 -49231.0564 -27213.2167 309.0621 478.9869 503.8496 311483.5505 9.4246 9.3310 PRESSURE: 49857500 245.114 89.0379 -91.7381 89.0379 296.481 239.054 -91.7381 239.054 -175.332 GPRESSURE: 49857500 260.698 67.546 -77.2338 4.88061 272.09 158.073 17.6946 91.3896 -164.528 PRESSAVG: 49857500 19.8118 42.7481 -38.2465 42.7481 -52.1074 67.2718 -38.2465 67.2718 -1.96713 GPRESSAVG: 49857500 21.4073 41.4174 -37.1349 43.1816 -51.5172 69.0314 -40.3179 69.8415 -0.703795 TIMING: 49857500 CPU: 75332.5, 0.00838591/step Wall: 75332.5, 0.00838591/step, 0.331942 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49857500 1874.5711 10373.6503 6874.6643 80.3227 -67890.3713 -428.0245 0.0000 0.0000 21813.5057 -27301.6817 308.2577 -49115.1874 -27128.2656 309.3576 122.0879 122.7533 311257.2588 -11.4209 -10.2712 LDB: ============= START OF LOAD BALANCING ============== 75338.1 LDB: ============== END OF LOAD BALANCING =============== 75338.1 LDB: =============== DONE WITH MIGRATION ================ 75338.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75338.4 LDB: Largest compute 144 load 0.040361 is 13.6% of average load 0.297669 LDB: Average compute 0.010196 is 3.4% of average load 0.297669 LDB: TIME 75338.4 LOAD: AVG 0.297669 MAX 0.324597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75338.4 LOAD: AVG 0.297669 MAX 0.324597 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75338.4 LOAD: AVG 0.297669 MAX 0.313562 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75338.4 LDB: =============== DONE WITH MIGRATION ================ 75338.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49858000 -51.4264 -64.1409 297.712 -64.1409 -260.868 2.65373 297.712 2.65373 -811.134 GPRESSURE: 49858000 -18.9465 9.74679 340.039 176.063 -430.044 -42.1496 217.52 105.25 -684.964 PRESSAVG: 49858000 95.0914 38.25 16.7476 38.25 -64.2632 -4.87031 16.7476 -4.87031 10.0319 GPRESSAVG: 49858000 95.6909 39.9708 17.1135 36.8704 -63.396 -4.08262 17.5176 -3.84501 11.6972 TIMING: 49858000 CPU: 75336.7, 0.00844691/step Wall: 75336.7, 0.00844691/step, 0.333184 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49858000 1875.8609 10486.9426 6862.2937 75.4988 -67450.1917 -825.4019 0.0000 0.0000 21944.1030 -27030.8947 310.1032 -48974.9977 -26857.5005 310.1909 -374.4760 -377.9850 311624.5176 13.6200 14.6640 PRESSURE: 49858500 995.18 67.7813 -294.527 67.7813 34.0297 -32.828 -294.527 -32.828 -327.776 GPRESSURE: 49858500 781.716 -51.8924 -393.229 -11.0338 100.74 -164.121 -141.048 146.861 -195.492 PRESSAVG: 49858500 89.7701 -34.5464 -27.957 -34.5464 -73.7395 24.7138 -27.957 24.7138 -36.6027 GPRESSAVG: 49858500 88.2191 -34.0749 -27.5637 -35.274 -74.6699 26.2419 -25.7641 23.1089 -36.3443 TIMING: 49858500 CPU: 75340.9, 0.00834806/step Wall: 75340.9, 0.00834806/step, 0.328125 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49858500 1815.0362 10534.9949 6927.0063 82.7528 -67398.0547 -749.3665 0.0000 0.0000 22070.9780 -26716.6529 311.8961 -48787.6309 -26543.4635 311.3647 233.8113 228.9878 312300.2842 -6.8574 -7.5984 PRESSURE: 49859000 -448.803 -163.293 172.817 -163.293 -83.0036 -11.5689 172.817 -11.5689 -472.796 GPRESSURE: 49859000 -374.644 -149.728 57.2226 -34.5307 -52.3353 -14.7914 241.159 -115.711 -434.056 PRESSAVG: 49859000 32.8823 1.69042 -23.841 1.69042 -13.9561 -44.7991 -23.841 -44.7991 23.0121 GPRESSAVG: 49859000 33.6278 -0.852764 -24.3454 4.22445 -13.7415 -42.5118 -26.0178 -43.6901 22.5258 TIMING: 49859000 CPU: 75345.1, 0.00835814/step Wall: 75345.1, 0.00835814/step, 0.327361 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49859000 1919.8439 10462.1827 6849.3608 89.7717 -67626.4215 -734.5569 0.0000 0.0000 21952.7689 -27087.0503 310.2257 -49039.8192 -26909.2890 311.9488 -334.8677 -287.0118 312546.2355 13.9795 14.1374 PRESSURE: 49859500 -415.811 -144.638 160.532 -144.638 -239.43 -108.382 160.532 -108.382 -293.662 GPRESSURE: 49859500 -443.161 -236.293 89.9758 -190.645 -266.404 -253.816 273.06 272.217 -221.114 PRESSAVG: 49859500 -10.1207 -19.8478 0.116442 -19.8478 -54.9804 6.88919 0.116442 6.88919 -17.9647 GPRESSAVG: 49859500 -8.6256 -19.6814 0.424813 -21.5316 -56.1993 7.2934 0.773126 8.8763 -17.5834 TIMING: 49859500 CPU: 75349.2, 0.00833092/step Wall: 75349.2, 0.00833092/step, 0.325137 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49859500 1923.1682 10419.8274 6980.2539 80.4642 -67550.2882 -823.3398 0.0000 0.0000 21938.5276 -27031.3867 310.0244 -48969.9143 -26862.7409 310.1393 -316.3009 -310.2264 310806.3537 -27.6886 -27.4694 LDB: ============= START OF LOAD BALANCING ============== 75351.4 LDB: ============== END OF LOAD BALANCING =============== 75351.4 LDB: =============== DONE WITH MIGRATION ================ 75351.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75351.8 LDB: Largest compute 131 load 0.039751 is 13.3% of average load 0.298365 LDB: Average compute 0.010206 is 3.4% of average load 0.298365 LDB: TIME 75351.8 LOAD: AVG 0.298365 MAX 0.331087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75351.8 LOAD: AVG 0.298365 MAX 0.331087 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75351.8 LOAD: AVG 0.298365 MAX 0.314614 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75351.8 LDB: =============== DONE WITH MIGRATION ================ 75351.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49860000 WRITING COORDINATES TO RESTART FILE AT STEP 49860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49860000 108.558 -67.1633 482.643 -67.1633 35.2151 546.776 482.643 546.776 -351.286 GPRESSURE: 49860000 218.681 -59.912 348.929 -177.346 -108.713 477.867 279.756 408.641 -321.888 PRESSAVG: 49860000 57.4262 -22.8171 -26.1807 -22.8171 -71.2756 8.3399 -26.1807 8.3399 33.2156 GPRESSAVG: 49860000 56.8053 -23.9198 -24.5951 -21.6136 -71.1858 10.3338 -26.0735 7.52071 33.1206 TIMING: 49860000 CPU: 75353.4, 0.00844912/step Wall: 75353.4, 0.00844912/step, 0.328577 hours remaining, 3852.597656 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: 49860000 1845.1288 10378.7459 6897.5027 85.3628 -67766.0548 -662.3008 0.0000 0.0000 21911.3841 -27310.2312 309.6408 -49221.6153 -27132.4175 310.3901 -69.1709 -70.6400 312849.2159 6.4554 6.2467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49860000 PRESSURE: 49860500 -64.1873 -136.566 -45.3353 -136.566 -171.067 -45.0532 -45.3353 -45.0532 5.89467 GPRESSURE: 49860500 -139.603 -140.941 -59.079 -140.007 -137.186 17.2142 -110.987 -62.9581 79.9497 PRESSAVG: 49860500 22.761 7.49323 -61.4911 7.49323 -36.3813 1.19436 -61.4911 1.19436 -21.858 GPRESSAVG: 49860500 20.6234 11.2164 -62.4321 6.60175 -35.3936 -0.399411 -63.3254 2.85514 -22.013 TIMING: 49860500 CPU: 75357.6, 0.00834428/step Wall: 75357.6, 0.00834428/step, 0.323341 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49860500 1835.0705 10245.3921 6785.0257 73.6682 -67924.7211 -557.1848 0.0000 0.0000 22038.2614 -27504.4880 311.4338 -49542.7494 -27327.4275 309.3565 -76.4531 -65.6129 311633.3767 -11.8261 -12.2611 PRESSURE: 49861000 462.376 294.123 272.18 294.123 -534.753 -83.5954 272.18 -83.5954 8.80207 GPRESSURE: 49861000 407.314 78.6192 35.2269 238.593 -419.053 -134.758 138.235 -15.0148 35.64 PRESSAVG: 49861000 -47.3488 -8.99525 -51.492 -8.99525 2.23718 10.3462 -51.492 10.3462 24.3709 GPRESSAVG: 49861000 -48.87 -8.97315 -50.9179 -9.87793 4.05124 12.1056 -53.9293 11.5049 22.5807 TIMING: 49861000 CPU: 75361.8, 0.00837141/step Wall: 75361.8, 0.00837141/step, 0.323229 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49861000 1819.1878 10419.3434 6886.1270 84.6998 -67570.6136 -664.9666 0.0000 0.0000 22029.1062 -26997.1161 311.3044 -49026.2222 -26820.5205 309.2064 -21.1916 7.9669 312677.3582 -6.9136 -7.4127 LDB: ============= START OF LOAD BALANCING ============== 75364.9 LDB: ============== END OF LOAD BALANCING =============== 75364.9 LDB: =============== DONE WITH MIGRATION ================ 75364.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75365.2 LDB: Largest compute 1532 load 0.039314 is 13.2% of average load 0.297039 LDB: Average compute 0.010195 is 3.4% of average load 0.297039 LDB: TIME 75365.2 LOAD: AVG 0.297039 MAX 0.322269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75365.2 LOAD: AVG 0.297039 MAX 0.322269 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75365.2 LOAD: AVG 0.297039 MAX 0.313076 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75365.2 LDB: =============== DONE WITH MIGRATION ================ 75365.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49861500 -148.75 -252.439 -288.654 -252.439 44.0091 -204.041 -288.654 -204.041 -382.978 GPRESSURE: 49861500 -176.338 -367.641 -226.04 -54.2333 196.972 -338.484 1.0165 -32.9897 -433.777 PRESSAVG: 49861500 32.9259 -43.3566 -105.073 -43.3566 -47.5138 39.9417 -105.073 39.9417 41.8285 GPRESSAVG: 49861500 33.1148 -43.6423 -107.312 -41.687 -48.5506 39.6858 -104.417 39.4737 43.8735 TIMING: 49861500 CPU: 75366, 0.00840122/step Wall: 75366, 0.00840122/step, 0.323214 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49861500 1887.5482 10368.5218 6881.8109 86.4622 -67526.1023 -709.6376 0.0000 0.0000 21967.8874 -27043.5094 310.4393 -49011.3968 -26863.8387 310.6504 -162.5729 -137.7144 311287.8377 9.0802 9.4793 PRESSURE: 49862000 1033.34 -153.072 -282.424 -153.072 -210.649 182.045 -282.424 182.045 98.2271 GPRESSURE: 49862000 907.141 -75.422 -227.092 91.1499 -40.4621 213.832 -272.616 463.42 137.33 PRESSAVG: 49862000 46.0812 4.36472 -27.3426 4.36472 -71.8926 43.8409 -27.3426 43.8409 -2.36832 GPRESSAVG: 49862000 47.0559 4.06583 -25.9653 5.15946 -71.6815 44.8309 -25.5802 44.2331 -3.11032 TIMING: 49862000 CPU: 75370.2, 0.00840089/step Wall: 75370.2, 0.00840089/step, 0.322034 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49862000 1868.4110 10425.4011 6900.4844 87.6530 -67762.6114 -495.7917 0.0000 0.0000 22049.7610 -26926.6926 311.5963 -48976.4536 -26758.7881 310.9781 306.9737 334.6697 311543.5608 -9.3933 -9.2453 PRESSURE: 49862500 71.3191 32.341 -135.977 32.341 -29.4784 -463.773 -135.977 -463.773 -239.192 GPRESSURE: 49862500 -8.58146 -41.5882 -92.4288 181.549 75.2139 -435.16 -94.5376 -429.394 -214.503 PRESSAVG: 49862500 32.6675 -22.083 -12.9975 -22.083 -57.5818 -2.91645 -12.9975 -2.91645 -33.3944 GPRESSAVG: 49862500 32.0557 -21.4957 -14.5881 -22.0124 -57.9706 -3.02638 -12.3246 -2.09193 -34.0161 TIMING: 49862500 CPU: 75374.4, 0.00834251/step Wall: 75374.4, 0.00834251/step, 0.318638 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49862500 1888.6302 10244.9782 6916.4204 84.5066 -67690.8964 -603.7205 0.0000 0.0000 22003.0088 -27157.0728 310.9356 -49160.0815 -26976.9615 311.4915 -65.7836 -49.2900 310650.6740 -19.4362 -19.9770 LDB: ============= START OF LOAD BALANCING ============== 75378.3 LDB: ============== END OF LOAD BALANCING =============== 75378.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75378.3 LDB: ============= START OF LOAD BALANCING ============== 75378.6 LDB: Largest compute 754 load 0.037257 is 12.6% of average load 0.296574 LDB: Average compute 0.010171 is 3.4% of average load 0.296574 LDB: TIME 75378.6 LOAD: AVG 0.296574 MAX 0.31555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75378.6 LOAD: AVG 0.296574 MAX 0.31555 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75378.6 LOAD: AVG 0.296574 MAX 0.312665 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75378.6 LDB: =============== DONE WITH MIGRATION ================ 75378.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49863000 331.338 31.1893 149.068 31.1893 -224.495 45.4221 149.068 45.4221 196.431 GPRESSURE: 49863000 372.399 136.742 147.079 -92.7885 -183.253 18.4102 340.828 296.925 154.274 PRESSAVG: 49863000 103.583 82.5924 -8.76155 82.5924 -95.6951 32.779 -8.76155 32.779 -2.56532 GPRESSAVG: 49863000 102.637 83.5272 -6.58034 82.5723 -94.835 33.3535 -9.61386 29.5298 -2.61078 TIMING: 49863000 CPU: 75378.6, 0.00840989/step Wall: 75378.6, 0.00840989/step, 0.320043 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49863000 1900.4950 10398.9122 6907.3223 79.9634 -67618.0637 -601.9169 0.0000 0.0000 21906.9322 -27026.3555 309.5779 -48933.2877 -26854.6430 310.7185 101.0913 114.4734 310750.2192 1.7743 1.7303 PRESSURE: 49863500 -604.195 196.576 137.918 196.576 806.741 547.095 137.918 547.095 -465.556 GPRESSURE: 49863500 -465.064 115.368 136.217 425.63 584.754 490.093 -11.886 469.183 -316.819 PRESSAVG: 49863500 50.1889 28.1443 -25.0403 28.1443 -51.7556 -43.6454 -25.0403 -43.6454 30.1231 GPRESSAVG: 49863500 51.8106 27.7222 -27.9053 27.5317 -52.3398 -43.5806 -23.4534 -39.2759 28.1639 TIMING: 49863500 CPU: 75382.8, 0.00839505/step Wall: 75382.8, 0.00839505/step, 0.318312 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49863500 1904.9410 10326.7182 6890.9442 70.2544 -67443.7902 -759.1104 0.0000 0.0000 21949.5956 -27060.4472 310.1808 -49010.0428 -26892.3427 310.9902 -87.6699 -65.7097 311476.5280 9.5188 9.2116 PRESSURE: 49864000 56.368 194.495 -206.425 194.495 92.2121 68.9239 -206.425 68.9239 -217.349 GPRESSURE: 49864000 242.715 357.541 -81.6925 217.487 13.0508 78.7132 -122.198 -70.9557 -204.245 PRESSAVG: 49864000 -8.70831 20.6193 -15.9495 20.6193 42.718 24.0824 -15.9495 24.0824 -2.73679 GPRESSAVG: 49864000 -9.58397 20.045 -12.5028 19.558 41.9274 23.2348 -16.8095 24.484 -1.81377 TIMING: 49864000 CPU: 75387, 0.00837128/step Wall: 75387, 0.00837128/step, 0.316248 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49864000 1826.8592 10206.2386 6860.3157 86.6069 -67924.9965 -579.3152 0.0000 0.0000 22194.0526 -27330.2387 313.6354 -49524.2913 -27163.1171 310.4842 -22.9231 17.1734 312183.7336 10.4243 10.1766 LDB: ============= START OF LOAD BALANCING ============== 75391.7 LDB: ============== END OF LOAD BALANCING =============== 75391.7 LDB: =============== DONE WITH MIGRATION ================ 75391.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75392 LDB: Largest compute 2889 load 0.036887 is 12.4% of average load 0.296357 LDB: Average compute 0.010141 is 3.4% of average load 0.296357 LDB: TIME 75392 LOAD: AVG 0.296357 MAX 0.321063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75392 LOAD: AVG 0.296357 MAX 0.321063 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75392 LOAD: AVG 0.296357 MAX 0.312485 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75392 LDB: =============== DONE WITH MIGRATION ================ 75392 Info: useSync: 1 useProxySync: 0 PRESSURE: 49864500 71.2373 -61.827 60.5885 -61.827 201.153 283.239 60.5885 283.239 -324.766 GPRESSURE: 49864500 169.646 -70.6072 -33.6388 115.616 218.903 -41.3737 -42.8649 374.206 -414.067 PRESSAVG: 49864500 51.4035 34.6703 -25.7759 34.6703 -9.42107 -31.1754 -25.7759 -31.1754 -18.9656 GPRESSAVG: 49864500 50.298 36.2424 -26.6696 33.8046 -7.65821 -30.6888 -25.1534 -30.5834 -17.9165 TIMING: 49864500 CPU: 75391.2, 0.00841073/step Wall: 75391.2, 0.00841073/step, 0.31657 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49864500 1860.9012 10388.2701 6905.4269 82.1905 -67773.2237 -489.3319 0.0000 0.0000 21979.9430 -27045.8239 310.6097 -49025.7669 -26863.9736 310.8926 -17.4588 -8.5060 312298.0275 7.6723 8.2411 WRITING COORDINATES TO DCD FILE AT STEP 49865000 WRITING COORDINATES TO RESTART FILE AT STEP 49865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49865000 172.186 -107.454 330.103 -107.454 631.276 96.1846 330.103 96.1846 225.759 GPRESSURE: 49865000 139.521 118.013 432.321 -83.1711 638.011 23.9101 300.076 -67.8178 287.773 PRESSAVG: 49865000 79.3371 89.4488 53.6573 89.4488 33.129 -55.4451 53.6573 -55.4451 -3.05242 GPRESSAVG: 49865000 80.6651 89.7286 54.1272 90.0794 31.8211 -55.6635 53.2756 -56.8887 -4.40461 TIMING: 49865000 CPU: 75395.4, 0.00840832/step Wall: 75395.4, 0.00840832/step, 0.315312 hours remaining, 3852.597656 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: 49865000 1856.7187 10392.0595 6869.6065 76.8950 -67860.9773 -579.1565 0.0000 0.0000 21830.8824 -27413.9717 308.5032 -49244.8541 -27243.0803 309.6352 343.0736 355.1014 311724.2796 36.4712 36.0272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49865000 PRESSURE: 49865500 143.924 291.038 213.865 291.038 117.929 139.353 213.865 139.353 24.8584 GPRESSURE: 49865500 178.164 251.105 183.959 168.866 -26.4266 210.191 117.392 67.9495 106.85 PRESSAVG: 49865500 43.1866 15.0146 63.0843 15.0146 -77.7162 -19.435 63.0843 -19.435 -16.7582 GPRESSAVG: 49865500 43.8915 16.5332 60.4456 15.9096 -78.565 -20.3159 65.9677 -18.8898 -14.0819 TIMING: 49865500 CPU: 75399.6, 0.00842927/step Wall: 75399.6, 0.00842927/step, 0.314927 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49865500 1872.2364 10430.0875 6866.5554 80.9628 -67876.5820 -548.9344 0.0000 0.0000 21977.9020 -27197.7723 310.5808 -49175.6743 -27019.6483 309.5929 95.5705 86.1959 311822.8004 -17.0959 -16.2518 LDB: ============= START OF LOAD BALANCING ============== 75405.2 LDB: ============== END OF LOAD BALANCING =============== 75405.2 LDB: =============== DONE WITH MIGRATION ================ 75405.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75405.5 LDB: Largest compute 832 load 0.039082 is 13.1% of average load 0.297303 LDB: Average compute 0.010169 is 3.4% of average load 0.297303 LDB: TIME 75405.5 LOAD: AVG 0.297303 MAX 0.32655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75405.5 LOAD: AVG 0.297303 MAX 0.32655 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75405.5 LOAD: AVG 0.297303 MAX 0.313348 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75405.5 LDB: =============== DONE WITH MIGRATION ================ 75405.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49866000 -141.715 83.4568 112.465 83.4568 -264.205 -27.9511 112.465 -27.9511 -202.159 GPRESSURE: 49866000 -109.041 -96.1026 68.0682 235.237 -256.216 -140.361 71.7694 87.9532 -109.112 PRESSAVG: 49866000 39.0159 11.9575 7.3145 11.9575 -87.2433 24.9959 7.3145 24.9959 29.7516 GPRESSAVG: 49866000 38.7136 10.5131 7.08259 10.316 -87.4153 26.6086 6.74919 23.7701 29.7729 TIMING: 49866000 CPU: 75403.8, 0.00843769/step Wall: 75403.8, 0.00843769/step, 0.31407 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49866000 1916.9889 10387.7485 6853.0284 88.5490 -67910.5016 -448.5883 0.0000 0.0000 21891.4779 -27221.2972 309.3595 -49112.7752 -27045.7209 310.3671 -202.6930 -158.1233 312019.0307 -6.1586 -6.3096 PRESSURE: 49866500 -526.671 381.75 -365.282 381.75 -322.527 285.877 -365.282 285.877 32.7146 GPRESSURE: 49866500 -408.731 178.633 -321.984 383.708 -340.927 485.774 -338.69 104.86 23.5837 PRESSAVG: 49866500 51.9415 64.0275 -19.635 64.0275 -39.1448 67.0225 -19.635 67.0225 25.9315 GPRESSAVG: 49866500 51.3837 64.461 -19.4639 66.5398 -39.0558 69.2162 -20.6717 64.6707 27.1553 TIMING: 49866500 CPU: 75408, 0.00841888/step Wall: 75408, 0.00841888/step, 0.3122 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49866500 1919.2686 10338.0997 6874.9084 90.6524 -67750.7602 -594.4657 0.0000 0.0000 21630.9299 -27491.3669 305.6776 -49122.2968 -27334.2861 309.5690 -272.1611 -242.0247 310967.8844 12.9094 13.1611 PRESSURE: 49867000 -14.641 208.79 -125 208.79 694.999 -196.126 -125 -196.126 564.109 GPRESSURE: 49867000 9.36563 198.954 -122.629 29.1532 516.986 -273.304 -236.304 -195.219 679.033 PRESSAVG: 49867000 20.5746 23.2291 -80.9781 23.2291 -13.3135 -39.8888 -80.9781 -39.8888 -17.6362 GPRESSAVG: 49867000 19.1668 24.5281 -80.9015 21.197 -13.8519 -39.3141 -79.8731 -36.0119 -17.9636 TIMING: 49867000 CPU: 75412.2, 0.00838738/step Wall: 75412.2, 0.00838738/step, 0.309867 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49867000 1790.1860 10367.5106 6922.1443 80.7836 -67711.1283 -586.4631 0.0000 0.0000 21916.5996 -27220.3672 309.7145 -49136.9668 -27049.3150 310.1468 414.8224 401.7950 311655.3890 -3.4584 -4.2162 PRESSURE: 49867500 -920.35 10.3285 315.68 10.3285 -462.688 -307.146 315.68 -307.146 -367.362 GPRESSURE: 49867500 -827.173 214.658 496.722 -163.592 -468.917 -222.854 249.796 -152.452 -461.924 PRESSAVG: 49867500 64.2851 -14.0854 -48.4619 -14.0854 -23.7451 -43.3544 -48.4619 -43.3544 22.3841 GPRESSAVG: 49867500 65.7354 -13.9748 -47.5394 -11.0967 -23.3047 -42.2577 -48.7326 -46.1333 22.1143 TIMING: 49867500 CPU: 75416.4, 0.00833943/step Wall: 75416.4, 0.00833943/step, 0.306937 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49867500 1899.8418 10330.3633 6855.7454 78.8738 -67661.7999 -813.3397 0.0000 0.0000 22089.7502 -27220.5651 312.1614 -49310.3153 -27046.1426 310.3586 -583.4666 -586.0046 311932.8451 20.9747 21.5150 LDB: ============= START OF LOAD BALANCING ============== 75418.6 LDB: ============== END OF LOAD BALANCING =============== 75418.6 LDB: =============== DONE WITH MIGRATION ================ 75418.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75418.9 LDB: Largest compute 2942 load 0.037640 is 12.7% of average load 0.297355 LDB: Average compute 0.010184 is 3.4% of average load 0.297355 LDB: TIME 75418.9 LOAD: AVG 0.297355 MAX 0.324036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75419 LOAD: AVG 0.297355 MAX 0.324036 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75419 LOAD: AVG 0.297355 MAX 0.313296 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75419 LDB: =============== DONE WITH MIGRATION ================ 75419 Info: useSync: 1 useProxySync: 0 PRESSURE: 49868000 72.5804 -101.628 -243.027 -101.628 345.998 284.971 -243.027 284.971 197.144 GPRESSURE: 49868000 136.053 -102.291 -218.568 -83.3764 289.552 166.336 -260.874 420.463 177.079 PRESSAVG: 49868000 79.1578 36.417 -5.51206 36.417 -64.3149 12.685 -5.51206 12.685 -40.8099 GPRESSAVG: 49868000 81.0913 36.3678 -5.91821 33.4996 -65.2784 12.5625 -5.58515 14.5527 -41.5895 TIMING: 49868000 CPU: 75420.6, 0.00843907/step Wall: 75420.6, 0.00843907/step, 0.309433 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49868000 1888.6830 10422.0457 6840.7422 88.3895 -67678.4420 -690.8194 0.0000 0.0000 21983.8826 -27145.5185 310.6653 -49129.4011 -26977.3558 310.3711 205.2408 200.8945 311939.2831 -8.6557 -8.5922 PRESSURE: 49868500 390.529 94.7937 -312.396 94.7937 -249.745 127.285 -312.396 127.285 5.0038 GPRESSURE: 49868500 279.619 66.4033 -337.009 21.2779 -112.346 137.48 -124.088 113.184 30.2608 PRESSAVG: 49868500 55.3697 79.8776 -91.1255 79.8776 -27.1969 14.5324 -91.1255 14.5324 7.66782 GPRESSAVG: 49868500 54.5124 78.6596 -91.8623 80.0554 -26.5876 15.4419 -90.108 12.5855 6.61408 TIMING: 49868500 CPU: 75424.8, 0.00839817/step Wall: 75424.8, 0.00839817/step, 0.306766 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49868500 1843.4181 10194.4472 6877.8100 80.4205 -67396.9513 -802.2311 0.0000 0.0000 21864.2450 -27338.8414 308.9747 -49203.0864 -27161.4146 310.1518 48.5961 65.8447 311857.0218 11.9469 11.5130 PRESSURE: 49869000 549.022 168.574 261.763 168.574 -431.373 9.16689 261.763 9.16689 333.442 GPRESSURE: 49869000 566.749 115.382 157.477 177.592 -338.413 16.1158 333.975 41.6649 234.816 PRESSAVG: 49869000 99.3585 62.37 7.39655 62.37 -69.1294 3.37905 7.39655 3.37905 -28.1387 GPRESSAVG: 49869000 98.3137 62.1623 8.09469 60.315 -70.6697 1.09101 7.43121 6.33326 -28.1214 TIMING: 49869000 CPU: 75429, 0.00838889/step Wall: 75429, 0.00838889/step, 0.305262 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49869000 1873.6553 10308.9910 6864.9430 91.9040 -67641.2355 -603.9828 0.0000 0.0000 21787.5221 -27318.2030 307.8905 -49105.7251 -27158.2389 309.6721 150.3636 154.3841 311766.1688 0.6968 -0.1591 LDB: ============= START OF LOAD BALANCING ============== 75432.1 LDB: ============== END OF LOAD BALANCING =============== 75432.1 LDB: =============== DONE WITH MIGRATION ================ 75432.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75432.4 LDB: Largest compute 2959 load 0.039317 is 13.2% of average load 0.297031 LDB: Average compute 0.010198 is 3.4% of average load 0.297031 LDB: TIME 75432.4 LOAD: AVG 0.297031 MAX 0.317048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75432.4 LOAD: AVG 0.297031 MAX 0.317048 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75432.4 LOAD: AVG 0.297031 MAX 0.31212 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75432.4 LDB: =============== DONE WITH MIGRATION ================ 75432.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49869500 399.065 231.672 -84.2436 231.672 280.536 -271.549 -84.2436 -271.549 1156.13 GPRESSURE: 49869500 492.377 136.565 -81.4288 253.339 134.488 -137.272 184.189 -254.518 1202.9 PRESSAVG: 49869500 119.103 48.8193 18.6009 48.8193 -61.3334 -31.8346 18.6009 -31.8346 -26.8572 GPRESSAVG: 49869500 121.067 49.7678 20.7839 48.4453 -62.5418 -29.5443 19.8957 -32.5356 -26.5813 TIMING: 49869500 CPU: 75433.2, 0.00844037/step Wall: 75433.2, 0.00844037/step, 0.305963 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49869500 1858.5965 10185.0634 6864.5718 75.5511 -67786.5153 -540.8595 0.0000 0.0000 21821.7198 -27521.8722 308.3737 -49343.5920 -27348.8383 309.3654 611.9091 609.9215 309798.6352 10.3042 10.6480 WRITING COORDINATES TO DCD FILE AT STEP 49870000 WRITING COORDINATES TO RESTART FILE AT STEP 49870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49870000 -191.716 219.366 80.4228 219.366 -131.404 -147.636 80.4228 -147.636 -192.2 GPRESSURE: 49870000 -153.519 111.08 85.2388 232.505 -59.7078 -155.351 -147.029 -144.467 -269.287 PRESSAVG: 49870000 48.1144 59.1215 11.0466 59.1215 -88.9123 -30.7859 11.0466 -30.7859 0.319436 GPRESSAVG: 49870000 47.3071 59.3897 10.799 60.8517 -89.7297 -32.7302 9.94602 -30.2818 0.174147 TIMING: 49870000 CPU: 75437.4, 0.00846296/step Wall: 75437.4, 0.00846296/step, 0.305607 hours remaining, 3852.597656 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: 49870000 1846.3437 10361.1536 6925.6401 81.1726 -67825.9732 -605.3654 0.0000 0.0000 21929.4004 -27287.6282 309.8954 -49217.0286 -27105.4800 309.7674 -171.7732 -160.8379 310717.9183 -13.4928 -14.0828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49870000 PRESSURE: 49870500 233.636 -88.2529 -7.04065 -88.2529 304.038 221.218 -7.04065 221.218 293.86 GPRESSURE: 49870500 284.043 -185.95 -45.1764 -43.5658 382.493 262.021 48.8975 13.8197 210.103 PRESSAVG: 49870500 110.551 75.52 -27.8619 75.52 -64.74 9.68839 -27.8619 9.68839 2.8357 GPRESSAVG: 49870500 111.269 77.3958 -29.587 75.1068 -63.7837 8.78934 -26.3017 9.68697 3.08863 TIMING: 49870500 CPU: 75441.6, 0.00841581/step Wall: 75441.6, 0.00841581/step, 0.302736 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49870500 1883.2227 10400.7972 6855.4450 100.1844 -67698.8702 -621.3548 0.0000 0.0000 21932.2938 -27148.2819 309.9363 -49080.5758 -26986.8065 310.1322 277.1780 292.2129 312262.7489 16.2156 16.8581 LDB: ============= START OF LOAD BALANCING ============== 75445.6 LDB: ============== END OF LOAD BALANCING =============== 75445.6 LDB: =============== DONE WITH MIGRATION ================ 75445.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75445.9 LDB: Largest compute 754 load 0.037862 is 12.8% of average load 0.296830 LDB: Average compute 0.010196 is 3.4% of average load 0.296830 LDB: TIME 75445.9 LOAD: AVG 0.29683 MAX 0.329173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75445.9 LOAD: AVG 0.29683 MAX 0.329173 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75445.9 LOAD: AVG 0.29683 MAX 0.312896 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75445.9 LDB: =============== DONE WITH MIGRATION ================ 75445.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49871000 395.386 347.826 180.997 347.826 174.651 -525.501 180.997 -525.501 -126.269 GPRESSURE: 49871000 503.402 563.339 39.2914 386.986 131.15 -405.002 98.9776 -536.127 -134.946 PRESSAVG: 49871000 10.3566 85.1443 22.4053 85.1443 -21.6152 -2.88351 22.4053 -2.88351 18.0303 GPRESSAVG: 49871000 12.1756 85.3612 21.1665 85.1685 -20.7303 -0.410169 21.2033 -4.07081 19.0455 TIMING: 49871000 CPU: 75445.9, 0.00841063/step Wall: 75445.9, 0.00841063/step, 0.301381 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49871000 1884.9762 10280.2012 6881.9286 79.2525 -67793.5128 -597.8704 0.0000 0.0000 22005.4581 -27259.5665 310.9702 -49265.0245 -27087.9470 311.4341 147.9229 166.5353 311748.9815 2.2572 3.4970 PRESSURE: 49871500 137.252 -143.756 -123.517 -143.756 -179.71 62.5811 -123.517 62.5811 163.085 GPRESSURE: 49871500 205.688 14.3899 -42.4209 -163.334 -104.595 82.2586 72.0317 154.055 49.9927 PRESSAVG: 49871500 39.3424 59.6849 52.0961 59.6849 -14.0493 -14.4224 52.0961 -14.4224 3.13175 GPRESSAVG: 49871500 38.0929 60.1342 50.6598 58.0758 -14.2147 -12.8221 53.5365 -10.7426 4.87785 TIMING: 49871500 CPU: 75450.1, 0.00847434/step Wall: 75450.1, 0.00847434/step, 0.302487 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49871500 1857.0590 10330.4246 6858.6606 89.1155 -68213.4674 -483.2228 0.0000 0.0000 22097.7222 -27463.7084 312.2741 -49561.4306 -27285.5865 310.0701 40.2087 50.3617 310880.2565 9.4750 9.5854 PRESSURE: 49872000 -0.520928 24.3542 116.39 24.3542 577.334 298.936 116.39 298.936 158.968 GPRESSURE: 49872000 223.402 196.675 159.539 -52.8374 443.808 299.244 193.189 99.9601 93.5008 PRESSAVG: 49872000 27.0448 38.5551 -13.2555 38.5551 19.4187 17.1469 -13.2555 17.1469 13.3949 GPRESSAVG: 49872000 28.8381 36.1293 -10.6174 37.1995 20.6075 19.8141 -14.0229 15.8724 12.2729 TIMING: 49872000 CPU: 75454.3, 0.00849533/step Wall: 75454.3, 0.00849533/step, 0.302056 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49872000 1830.8633 10389.3036 6865.1018 79.2665 -67709.8348 -641.8712 0.0000 0.0000 21955.8251 -27231.3457 310.2689 -49187.1708 -27056.3021 310.7463 245.2604 253.5702 312355.6855 19.9528 20.5728 LDB: ============= START OF LOAD BALANCING ============== 75459.1 LDB: ============== END OF LOAD BALANCING =============== 75459.1 LDB: =============== DONE WITH MIGRATION ================ 75459.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75459.4 LDB: Largest compute 2942 load 0.038702 is 13.0% of average load 0.296641 LDB: Average compute 0.010200 is 3.4% of average load 0.296641 LDB: TIME 75459.4 LOAD: AVG 0.296641 MAX 0.325631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75459.4 LOAD: AVG 0.296641 MAX 0.325631 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75459.5 LOAD: AVG 0.296641 MAX 0.312878 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75459.5 LDB: =============== DONE WITH MIGRATION ================ 75459.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49872500 -320.32 439.787 -326.517 439.787 -208.115 211.492 -326.517 211.492 -311.408 GPRESSURE: 49872500 -222.63 400.4 -224.479 317.195 -206.559 189.583 -21.9285 134.68 -312.722 PRESSAVG: 49872500 -12.7483 15.3068 -14.856 15.3068 37.7035 35.8252 -14.856 35.8252 -15.6559 GPRESSAVG: 49872500 -13.0624 16.2108 -15.2914 13.4796 37.1227 35.6151 -16.7507 36.515 -15.2389 TIMING: 49872500 CPU: 75458.6, 0.0084642/step Wall: 75458.6, 0.0084642/step, 0.299774 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49872500 1899.8074 10399.4647 6863.2257 76.0485 -67775.0707 -612.8356 0.0000 0.0000 22155.4321 -26993.9280 313.0896 -49149.3601 -26825.4046 310.6714 -279.9475 -247.3033 312819.4970 3.0998 2.9404 PRESSURE: 49873000 -170.898 141.505 -317.091 141.505 -495.401 115.135 -317.091 115.135 562.696 GPRESSURE: 49873000 -197.957 201.513 -350.188 76.3453 -365.65 1.95105 -291.361 22.1741 581.438 PRESSAVG: 49873000 -68.0901 6.25801 -52.3135 6.25801 20.0099 57.6092 -52.3135 57.6092 4.51204 GPRESSAVG: 49873000 -69.3858 4.56473 -54.5821 8.26584 19.52 59.414 -51.9568 58.7512 4.29199 TIMING: 49873000 CPU: 75462.8, 0.00838497/step Wall: 75462.8, 0.00838497/step, 0.295803 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49873000 1844.1520 10311.1710 6880.5949 79.0042 -67591.8589 -766.1613 0.0000 0.0000 22069.4938 -27173.6043 311.8752 -49243.0981 -27000.8966 310.8565 -34.5343 5.9440 312469.8226 -14.5227 -15.1913 PRESSURE: 49873500 199.857 208.535 81.9328 208.535 411.392 207.773 81.9328 207.773 297.871 GPRESSURE: 49873500 302.069 132.2 24.2564 78.7102 429.671 128.806 -1.2669 297.308 188.542 PRESSAVG: 49873500 -40.2276 15.1786 -52.7445 15.1786 49.2181 37.1549 -52.7445 37.1549 -0.811309 GPRESSAVG: 49873500 -38.14 16.2793 -52.6542 16.4378 46.9255 37.8856 -56.0574 38.7377 -1.52181 TIMING: 49873500 CPU: 75466.9, 0.00836931/step Wall: 75466.9, 0.00836931/step, 0.294088 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49873500 1826.7162 10298.2994 6900.7556 80.3819 -67771.3490 -585.5185 0.0000 0.0000 22025.7275 -27224.9870 311.2567 -49250.7145 -27051.8775 310.3976 303.0403 306.7606 312022.2873 2.7264 2.4212 LDB: ============= START OF LOAD BALANCING ============== 75472.5 LDB: ============== END OF LOAD BALANCING =============== 75472.5 LDB: =============== DONE WITH MIGRATION ================ 75472.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75472.9 LDB: Largest compute 920 load 0.037855 is 12.8% of average load 0.296692 LDB: Average compute 0.010203 is 3.4% of average load 0.296692 LDB: TIME 75472.9 LOAD: AVG 0.296692 MAX 0.320806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75472.9 LOAD: AVG 0.296692 MAX 0.320806 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75472.9 LOAD: AVG 0.296692 MAX 0.312837 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75472.9 LDB: =============== DONE WITH MIGRATION ================ 75472.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49874000 -258.168 -93.2066 -79.1653 -93.2066 -14.0144 -105.961 -79.1653 -105.961 51.2529 GPRESSURE: 49874000 -319.039 -16.5247 -36.4105 150.511 36.4586 -184.078 14.7594 -213.083 137.1 PRESSAVG: 49874000 -42.8688 -10.7406 18.9086 -10.7406 6.61019 14.1761 18.9086 14.1761 45.2863 GPRESSAVG: 49874000 -45.151 -10.3049 15.6503 -6.63661 7.85718 15.4212 19.0492 13.1717 44.489 TIMING: 49874000 CPU: 75471.2, 0.00844234/step Wall: 75471.2, 0.00844234/step, 0.295482 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49874000 1899.3484 10458.6455 6920.2597 91.1524 -67562.5865 -695.6079 0.0000 0.0000 21967.9797 -26920.8089 310.4406 -48888.7885 -26756.4999 310.6096 -73.6432 -48.4933 312030.8225 3.0092 2.3984 PRESSURE: 49874500 -10.8294 -443.423 -53.6247 -443.423 8.98692 80.0027 -53.6247 80.0027 -442.211 GPRESSURE: 49874500 -84.8545 -303.779 -78.7496 -371.183 147.626 215.354 18.4912 53.3984 -511.758 PRESSAVG: 49874500 -7.541 45.2167 26.1888 45.2167 10.1415 58.3525 26.1888 58.3525 -9.58607 GPRESSAVG: 49874500 -7.67453 44.8032 27.1498 45.3202 10.3445 57.967 23.2868 58.1652 -9.3423 TIMING: 49874500 CPU: 75475.4, 0.00839084/step Wall: 75475.4, 0.00839084/step, 0.292514 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49874500 1865.9479 10359.3125 6878.1383 90.3735 -67626.8877 -459.8064 0.0000 0.0000 22094.8427 -26798.0791 312.2334 -48892.9218 -26628.8622 311.6935 -148.0177 -149.6622 312803.6103 -2.3285 -2.2241 PRESSURE: 49875000 201.451 -81.1364 180.512 -81.1364 60.6616 166.761 180.512 166.761 -18.0362 GPRESSURE: 49875000 250.378 -17.5131 87.3181 -280.61 -5.39815 208.958 242.5 183.57 65.7896 PRESSAVG: 49875000 14.1566 -18.7415 8.85153 -18.7415 22.5673 -28.4148 8.85153 -28.4148 50.4256 GPRESSAVG: 49875000 13.0629 -19.4263 7.93916 -19.8961 23.0247 -28.2537 9.92104 -26.3989 49.1429 TIMING: 49875000 CPU: 75479.5, 0.00836298/step Wall: 75479.5, 0.00836298/step, 0.290381 hours remaining, 3852.597656 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: 49875000 1795.4043 10378.0865 6948.6912 87.3554 -67464.2817 -695.6102 0.0000 0.0000 22222.9927 -26727.3619 314.0443 -48950.3545 -26558.1912 311.6385 81.3589 103.5896 313113.9785 29.0498 28.4102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49875000 WRITING COORDINATES TO DCD FILE AT STEP 49875000 WRITING COORDINATES TO RESTART FILE AT STEP 49875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49875500 -179.928 -315.314 -409.79 -315.314 -294.174 -463.539 -409.79 -463.539 -67.2428 GPRESSURE: 49875500 -166.905 -427.559 -357.158 -316.71 -370.468 -336.353 -343.889 -338.657 14.9207 PRESSAVG: 49875500 66.314 -42.2077 16.3304 -42.2077 4.14057 -22.9211 16.3304 -22.9211 -3.94698 GPRESSAVG: 49875500 65.3252 -41.1531 16.5883 -41.2499 2.8335 -23.9633 17.5374 -25.1977 -1.84738 TIMING: 49875500 CPU: 75483.7, 0.00835654/step Wall: 75483.7, 0.00835654/step, 0.288997 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49875500 1916.7491 10330.4437 6866.6695 87.6939 -67315.3422 -663.6496 0.0000 0.0000 22098.9618 -26678.4738 312.2916 -48777.4356 -26516.9092 311.4617 -180.4482 -174.1508 313021.4898 22.1692 22.1038 LDB: ============= START OF LOAD BALANCING ============== 75486 LDB: ============== END OF LOAD BALANCING =============== 75486 LDB: =============== DONE WITH MIGRATION ================ 75486 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75486.3 LDB: Largest compute 952 load 0.040526 is 13.7% of average load 0.296890 LDB: Average compute 0.010181 is 3.4% of average load 0.296890 LDB: TIME 75486.3 LOAD: AVG 0.29689 MAX 0.320525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75486.3 LOAD: AVG 0.29689 MAX 0.320525 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75486.3 LOAD: AVG 0.29689 MAX 0.312894 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75486.3 LDB: =============== DONE WITH MIGRATION ================ 75486.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49876000 -208.72 -186.761 -229.645 -186.761 -310.207 90.2239 -229.645 90.2239 712.573 GPRESSURE: 49876000 -108.712 19.3752 -77.5404 66.4347 -256.989 167.91 -284.925 78.1046 615.164 PRESSAVG: 49876000 -4.3712 -9.46474 1.40137 -9.46474 41.0205 20.7119 1.40137 20.7119 -39.0551 GPRESSAVG: 49876000 -4.98103 -7.82014 1.18017 -8.85095 42.4869 21.5836 2.83714 20.4007 -40.0291 TIMING: 49876000 CPU: 75487.9, 0.00836913/step Wall: 75487.9, 0.00836913/step, 0.28827 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49876000 1876.0277 10509.6174 6870.2426 84.0912 -67752.3200 -617.2532 0.0000 0.0000 22052.9585 -26976.6359 311.6415 -49029.5944 -26802.2423 311.8154 64.5486 83.1543 310545.9107 -0.8019 -0.8411 PRESSURE: 49876500 206.037 -7.79496 -299.337 -7.79496 -125.185 -95.6903 -299.337 -95.6903 692.675 GPRESSURE: 49876500 188.141 -13.9503 -394.91 104.481 -59.6488 71.0538 31.0804 44.0572 738.305 PRESSAVG: 49876500 -27.7024 10.6166 -53.2481 10.6166 23.0155 14.0564 -53.2481 14.0564 -34.9893 GPRESSAVG: 49876500 -26.7271 11.364 -53.3866 9.33222 22.6348 14.5049 -52.0951 15.7666 -35.2815 TIMING: 49876500 CPU: 75492.1, 0.00836823/step Wall: 75492.1, 0.00836823/step, 0.287077 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49876500 1844.2336 10266.7110 6875.0183 85.9249 -67751.3436 -643.8556 0.0000 0.0000 22069.2335 -27254.0778 311.8715 -49323.3113 -27074.1932 310.1298 257.8422 288.9323 311445.1774 -13.2254 -13.1246 PRESSURE: 49877000 -503.841 -1.9 152.829 -1.89999 -223.917 295.217 152.829 295.217 -532.133 GPRESSURE: 49877000 -438.344 8.52849 70.176 80.0021 -341.807 303.394 261.175 296.792 -441.999 PRESSAVG: 49877000 64.0022 5.7514 22.7021 5.7514 -54.4324 41.7921 22.7021 41.7921 34.6435 GPRESSAVG: 49877000 64.2909 3.17325 23.4793 6.09061 -54.9008 41.5006 23.3779 43.2685 35.8812 TIMING: 49877000 CPU: 75496.3, 0.00837537/step Wall: 75496.3, 0.00837537/step, 0.286158 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49877000 1857.7423 10180.5493 6850.1539 75.6533 -67701.4804 -836.2581 0.0000 0.0000 21903.0063 -27670.6335 309.5224 -49573.6398 -27494.2217 309.0652 -419.9639 -407.3834 310478.2520 14.7378 15.0905 LDB: ============= START OF LOAD BALANCING ============== 75499.3 LDB: ============== END OF LOAD BALANCING =============== 75499.3 LDB: =============== DONE WITH MIGRATION ================ 75499.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75499.7 LDB: Largest compute 2942 load 0.038242 is 12.9% of average load 0.297395 LDB: Average compute 0.010212 is 3.4% of average load 0.297395 LDB: TIME 75499.7 LOAD: AVG 0.297395 MAX 0.321191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75499.7 LOAD: AVG 0.297395 MAX 0.321191 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75499.7 LOAD: AVG 0.297395 MAX 0.31364 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75499.7 LDB: =============== DONE WITH MIGRATION ================ 75499.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49877500 678.136 -93.1245 -154.309 -93.1245 628.777 33.3542 -154.309 33.3542 68.4103 GPRESSURE: 49877500 494.666 -35.5902 -232.032 -3.29646 609.109 -33.094 -98.0007 -63.3986 345.177 PRESSAVG: 49877500 35.8894 32.3159 -55.6529 32.3159 -71.1519 -15.0599 -55.6529 -15.0599 27.7146 GPRESSAVG: 49877500 34.6881 32.7065 -57.4249 31.6383 -70.8063 -12.8016 -56.0581 -12.7115 27.3751 TIMING: 49877500 CPU: 75500.5, 0.00841867/step Wall: 75500.5, 0.00841866/step, 0.286468 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49877500 1811.9310 10246.3742 6827.4686 66.1150 -68045.0370 -439.0981 0.0000 0.0000 21957.3347 -27574.9115 310.2902 -49532.2462 -27396.5183 308.5433 458.4412 482.9840 309461.7258 -2.5160 -2.9144 PRESSURE: 49878000 196.107 189.37 -111.581 189.37 -354.83 -198.729 -111.581 -198.729 620.496 GPRESSURE: 49878000 83.2974 107.732 -88.7491 365.822 -81.6036 -224.3 13.2718 106.63 545.256 PRESSAVG: 49878000 7.78388 -7.28111 27.5157 -7.28111 21.4238 2.58748 27.5157 2.58748 -1.05529 GPRESSAVG: 49878000 7.03857 -6.26619 25.4421 -6.82685 20.9466 1.72626 27.7831 1.40425 -2.75288 TIMING: 49878000 CPU: 75504.7, 0.00840279/step Wall: 75504.7, 0.00840279/step, 0.284761 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49878000 1832.7726 10408.0369 6892.0366 78.2886 -67719.0489 -796.9518 0.0000 0.0000 21814.2945 -27490.5715 308.2688 -49304.8660 -27318.7859 308.3353 153.9240 182.3166 309869.6817 9.3841 8.4108 PRESSURE: 49878500 -243.874 17.4435 -95.3606 17.4435 -1059.02 60.6024 -95.3606 60.6024 -550.867 GPRESSURE: 49878500 -203.074 59.0339 -230.375 -29.0516 -924.032 78.6983 -126.265 95.9934 -647.041 PRESSAVG: 49878500 -4.71916 -10.6038 -27.6887 -10.6038 -8.1861 -2.37383 -27.6887 -2.37383 32.374 GPRESSAVG: 49878500 -3.37623 -10.3637 -27.8994 -9.66127 -8.16781 -0.934606 -24.7263 -2.71205 33.241 TIMING: 49878500 CPU: 75508.9, 0.00837029/step Wall: 75508.9, 0.00837029/step, 0.282497 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49878500 1854.6656 10295.9920 6906.0439 72.3363 -67689.6360 -703.0185 0.0000 0.0000 21966.1955 -27297.4212 310.4154 -49263.6167 -27123.4928 308.7056 -617.9204 -591.3824 311093.1133 6.4896 7.2323 LDB: ============= START OF LOAD BALANCING ============== 75512.8 LDB: ============== END OF LOAD BALANCING =============== 75512.8 LDB: =============== DONE WITH MIGRATION ================ 75512.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75513.1 LDB: Largest compute 754 load 0.037682 is 12.6% of average load 0.298190 LDB: Average compute 0.010234 is 3.4% of average load 0.298190 LDB: TIME 75513.1 LOAD: AVG 0.29819 MAX 0.31795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75513.1 LOAD: AVG 0.29819 MAX 0.31795 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75513.1 LOAD: AVG 0.29819 MAX 0.314257 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75513.1 LDB: =============== DONE WITH MIGRATION ================ 75513.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49879000 322.325 -217.133 293.986 -217.133 204.705 126.521 293.986 126.521 -102.648 GPRESSURE: 49879000 431.015 -85.3939 427.736 -163.237 321.119 160.632 212.97 179.876 -237.323 PRESSAVG: 49879000 7.34401 2.0128 -34.1707 2.0128 24.8329 -14.6025 -34.1707 -14.6025 18.9512 GPRESSAVG: 49879000 8.36469 1.3972 -33.0865 -0.527941 27.1172 -13.4434 -36.6346 -17.5114 18.8174 TIMING: 49879000 CPU: 75513.1, 0.00839862/step Wall: 75513.1, 0.00839861/step, 0.282287 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49879000 1850.1126 10211.1231 6898.1160 88.5162 -67565.0990 -707.3432 0.0000 0.0000 21944.2126 -27280.3618 310.1047 -49224.5744 -27115.9563 309.6439 141.4607 171.6040 311616.9039 17.0427 18.0998 PRESSURE: 49879500 -15.2928 -218.582 -124.514 -218.582 -300.315 23.572 -124.514 23.572 -42.0761 GPRESSURE: 49879500 22.1574 -82.1714 -165.534 -130.048 -274.927 52.703 -55.3375 161.428 -60.9867 PRESSAVG: 49879500 26.8458 78.0133 -4.68957 78.0133 -16.9857 -42.723 -4.68957 -42.723 17.8477 GPRESSAVG: 49879500 25.3229 78.7447 -5.22823 77.4324 -17.9296 -43.4579 -3.19828 -41.2541 18.4353 TIMING: 49879500 CPU: 75517.3, 0.00837003/step Wall: 75517.3, 0.00837003/step, 0.280164 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49879500 1851.4250 10396.5830 6883.3363 91.0033 -67587.3983 -691.2469 0.0000 0.0000 22013.2416 -27043.0559 311.0802 -49056.2975 -26879.5930 310.7057 -119.2281 -104.5854 310930.0409 9.2359 8.6095 WRITING COORDINATES TO DCD FILE AT STEP 49880000 WRITING COORDINATES TO RESTART FILE AT STEP 49880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49880000 523.095 -38.1672 111.155 -38.1672 521.169 -232.473 111.155 -232.473 763.746 GPRESSURE: 49880000 630.534 194.536 130.895 -192.217 584.942 -287.351 210.815 -307.601 600.378 PRESSAVG: 49880000 6.54854 21.3836 -23.6133 21.3836 -13.3845 -61.8937 -23.6133 -61.8937 -3.73366 GPRESSAVG: 49880000 6.91728 22.7753 -21.9536 19.2812 -13.5949 -60.9668 -23.0115 -62.469 -3.86896 TIMING: 49880000 CPU: 75521.6, 0.00858388/step Wall: 75521.6, 0.00858388/step, 0.286129 hours remaining, 3852.597656 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: 49880000 1906.7305 10441.0243 6873.1157 86.6214 -67918.0463 -413.4599 0.0000 0.0000 21689.8260 -27334.1884 306.5099 -49024.0144 -27172.6118 310.0277 602.6699 605.2844 311717.1433 -3.5232 -3.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49880000 LDB: ============= START OF LOAD BALANCING ============== 75526.3 LDB: ============== END OF LOAD BALANCING =============== 75526.3 LDB: =============== DONE WITH MIGRATION ================ 75526.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75526.7 LDB: Largest compute 132 load 0.038522 is 13.0% of average load 0.296816 LDB: Average compute 0.010200 is 3.4% of average load 0.296816 LDB: TIME 75526.7 LOAD: AVG 0.296816 MAX 0.321984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75526.7 LOAD: AVG 0.296816 MAX 0.321984 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75526.7 LOAD: AVG 0.296816 MAX 0.313075 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75526.7 LDB: =============== DONE WITH MIGRATION ================ 75526.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49880500 364.448 -49.4029 459.007 -49.4029 623.189 -391.362 459.007 -391.362 777.797 GPRESSURE: 49880500 418.022 152.016 407.737 204.656 533.459 -339.099 300.227 -593.881 772.73 PRESSAVG: 49880500 -2.10834 -25.8467 -20.6954 -25.8467 -47.2619 -25.8353 -20.6954 -25.8353 -25.9501 GPRESSAVG: 49880500 -2.19869 -27.6379 -20.1084 -25.9995 -46.09 -26.0919 -24.3087 -27.225 -24.7206 TIMING: 49880500 CPU: 75525.8, 0.00849453/step Wall: 75525.8, 0.00849453/step, 0.281971 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49880500 1817.5917 10404.3714 6876.2434 85.3179 -67788.6975 -554.4972 0.0000 0.0000 21894.9755 -27264.6948 309.4090 -49159.6703 -27082.4931 309.5481 588.4780 574.7369 311330.4843 -25.1068 -24.3364 PRESSURE: 49881000 -618.4 224.547 111.234 224.547 -133.329 -11.7402 111.234 -11.7402 -59.6283 GPRESSURE: 49881000 -459.23 185.28 97.3099 264.306 -218.575 -129.793 85.9691 -145.213 -92.5325 PRESSAVG: 49881000 -11.324 -27.7505 8.38669 -27.7505 -56.3862 48.4505 8.38669 48.4505 -26.7729 GPRESSAVG: 49881000 -11.1074 -27.0222 7.61274 -29.352 -56.2823 48.5033 9.18755 45.1835 -26.9338 TIMING: 49881000 CPU: 75530, 0.00842063/step Wall: 75530, 0.00842063/step, 0.278348 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49881000 1904.2375 10411.5736 6884.4491 85.2358 -67714.9716 -642.3600 0.0000 0.0000 22110.4211 -26961.4145 312.4535 -49071.8356 -26792.8263 311.1438 -270.4524 -256.7792 311407.6181 -31.4943 -31.4412 PRESSURE: 49881500 164.518 -50.8363 237.098 -50.8363 591.46 6.77038 237.098 6.77038 226.581 GPRESSURE: 49881500 47.6589 -34.2066 175.85 -202.177 654.257 81.6194 277.859 69.5103 290.877 PRESSAVG: 49881500 41.3851 8.31599 -29.351 8.31599 6.48542 -57.6602 -29.351 -57.6602 44.6378 GPRESSAVG: 49881500 39.8291 8.62966 -30.0603 6.57252 5.2183 -57.8579 -31.2057 -55.8463 43.0848 TIMING: 49881500 CPU: 75534.2, 0.00845265/step Wall: 75534.2, 0.00845265/step, 0.278233 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49881500 1891.3702 10299.5020 6854.9668 79.6414 -67697.2890 -507.2091 0.0000 0.0000 22024.7348 -27054.2828 311.2426 -49079.0176 -26879.7448 311.6712 327.5193 330.9308 311747.1427 30.8361 29.3774 LDB: ============= START OF LOAD BALANCING ============== 75539.8 LDB: ============== END OF LOAD BALANCING =============== 75539.8 LDB: =============== DONE WITH MIGRATION ================ 75539.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75540.1 LDB: Largest compute 143 load 0.038495 is 13.0% of average load 0.296806 LDB: Average compute 0.010197 is 3.4% of average load 0.296806 LDB: TIME 75540.2 LOAD: AVG 0.296806 MAX 0.322103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75540.2 LOAD: AVG 0.296806 MAX 0.322103 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75540.2 LOAD: AVG 0.296806 MAX 0.312807 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75540.2 LDB: =============== DONE WITH MIGRATION ================ 75540.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49882000 287.578 35.8247 -80.6791 35.8247 -7.84799 312.735 -80.6791 312.735 -602.589 GPRESSURE: 49882000 170.562 -76.8493 -99.6907 81.2619 -51.8793 419.699 -74.9445 546.433 -426.049 PRESSAVG: 49882000 38.3528 -25.1437 -4.42087 -25.1437 4.6897 33.4955 -4.42087 33.4955 -27.2534 GPRESSAVG: 49882000 38.6098 -24.3485 -4.77035 -21.8681 4.36644 33.1837 -4.98605 33.9132 -26.9178 TIMING: 49882000 CPU: 75538.4, 0.00839322/step Wall: 75538.4, 0.00839322/step, 0.275111 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49882000 1866.0666 10355.9711 6865.3687 92.0753 -67841.5947 -633.0718 0.0000 0.0000 21855.3426 -27439.8423 308.8489 -49295.1849 -27264.7568 309.7430 -107.6197 -102.4555 310732.0000 5.2630 5.3528 PRESSURE: 49882500 -3.48837 204.976 202.134 204.976 -204.423 -171.717 202.134 -171.717 -249.268 GPRESSURE: 49882500 -40.3239 -16.3275 233.63 112.155 -113.506 -147.077 146.271 -94.3195 -250.33 PRESSAVG: 49882500 15.652 32.0116 5.396 32.0116 -35.3122 15.5744 5.396 15.5744 -10.1114 GPRESSAVG: 49882500 16.052 33.0382 4.96062 32.2139 -35.5941 12.3526 4.90742 16.0342 -11.4857 TIMING: 49882500 CPU: 75542.6, 0.00841685/step Wall: 75542.6, 0.00841685/step, 0.274717 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49882500 1887.3949 10291.3721 6869.5904 85.2232 -67846.9580 -685.7420 0.0000 0.0000 21837.9674 -27561.1520 308.6033 -49399.1194 -27393.7894 307.9268 -152.3931 -134.7197 310027.4653 -9.9238 -10.3426 PRESSURE: 49883000 373.17 162.516 68.8835 162.516 482.871 22.349 68.8835 22.349 -100.12 GPRESSURE: 49883000 457.018 -38.0639 191.853 209.267 435.48 53.4581 167.145 -3.36147 -68.1572 PRESSAVG: 49883000 43.7729 -10.4773 -55.7418 -10.4773 -20.1242 22.7525 -55.7418 22.7525 27.3159 GPRESSAVG: 49883000 45.0947 -9.51227 -56.2561 -12.3414 -22.6353 22.699 -56.7994 23.8459 27.0609 TIMING: 49883000 CPU: 75546.8, 0.00841104/step Wall: 75546.8, 0.00841104/step, 0.273359 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49883000 1848.2429 10336.5333 6791.0110 89.3191 -67843.3036 -587.5735 0.0000 0.0000 21916.3067 -27449.4641 309.7104 -49365.7708 -27271.1378 308.5778 251.9736 274.7802 311713.5731 16.9882 16.5068 PRESSURE: 49883500 202.12 -112.751 -124.638 -112.751 -59.6876 -466.568 -124.638 -466.568 -356.075 GPRESSURE: 49883500 367.128 -303.293 -30.1386 -154.023 -260.515 -309.266 -154.411 -144.485 -264.87 PRESSAVG: 49883500 50.2086 16.3133 -17.466 16.3133 -6.53478 17.3788 -17.466 17.3788 -32.8046 GPRESSAVG: 49883500 51.9551 16.3007 -15.3566 18.5995 -5.56009 15.6044 -16.836 18.1605 -31.9912 TIMING: 49883500 CPU: 75551, 0.00835561/step Wall: 75551, 0.00835561/step, 0.270397 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49883500 1917.9849 10316.1165 6894.5783 70.6921 -67843.6382 -484.5494 0.0000 0.0000 21929.9216 -27198.8944 309.9028 -49128.8159 -27034.2637 309.3503 -71.2142 -52.7524 312024.7443 3.6231 4.8013 LDB: ============= START OF LOAD BALANCING ============== 75553.3 LDB: ============== END OF LOAD BALANCING =============== 75553.3 LDB: =============== DONE WITH MIGRATION ================ 75553.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75553.6 LDB: Largest compute 143 load 0.037647 is 12.7% of average load 0.296878 LDB: Average compute 0.010172 is 3.4% of average load 0.296878 LDB: TIME 75553.6 LOAD: AVG 0.296878 MAX 0.326425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75553.6 LOAD: AVG 0.296878 MAX 0.326425 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75553.6 LOAD: AVG 0.296878 MAX 0.313032 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75553.6 LDB: =============== DONE WITH MIGRATION ================ 75553.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49884000 277.522 -45.675 -129.531 -45.675 240.972 -271.7 -129.531 -271.7 439.28 GPRESSURE: 49884000 250.857 -55.9956 -1.53467 -32.7025 326.615 -415.202 -7.56538 -332.763 479.599 PRESSAVG: 49884000 55.5941 55.7962 25.346 55.7962 -28.6477 -3.76757 25.346 -3.76757 -8.79078 GPRESSAVG: 49884000 55.2306 56.7322 24.5807 57.699 -28.8989 -5.5136 27.121 -7.00624 -11.3382 TIMING: 49884000 CPU: 75555.2, 0.00844174/step Wall: 75555.2, 0.00844174/step, 0.272012 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49884000 1887.2887 10401.1071 6828.3915 75.9339 -67894.4319 -506.1985 0.0000 0.0000 21775.9501 -27431.9590 307.7269 -49207.9092 -27268.0975 309.6899 319.2581 352.3569 310330.5046 6.0519 4.9978 PRESSURE: 49884500 253.957 -109.086 -55.8186 -109.086 -168.742 47.2768 -55.8186 47.2768 -290.146 GPRESSURE: 49884500 305.928 67.5341 -79.8915 -66.2415 -197.074 115.434 -0.526367 -36.0459 -276.389 PRESSAVG: 49884500 -39.6332 -14.9803 -44.9017 -14.9803 -30.2529 78.1277 -44.9017 78.1277 14.2554 GPRESSAVG: 49884500 -40.6053 -14.4431 -44.5773 -14.6722 -29.3207 77.294 -46.056 78.4811 13.7218 TIMING: 49884500 CPU: 75559.5, 0.00842153/step Wall: 75559.5, 0.00842153/step, 0.270191 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49884500 1842.3068 10273.7468 6790.4740 77.5391 -67640.9150 -490.2417 0.0000 0.0000 21781.2988 -27365.7912 307.8025 -49147.0899 -27193.1990 308.8094 -68.3100 -55.8452 312970.9729 -18.5436 -18.7347 PRESSURE: 49885000 -589.689 354.085 6.96565 354.085 -198.715 7.35443 6.96565 7.35443 -17.1879 GPRESSURE: 49885000 -502.169 344.519 47.2307 249.696 -244.764 97.295 2.28209 -79.0056 -0.751247 PRESSAVG: 49885000 13.3517 40.2028 -12.8952 40.2028 33.5235 0.352141 -12.8952 0.352141 22.5548 GPRESSAVG: 49885000 14.7117 40.2331 -12.6253 40.3402 33.8303 1.47019 -11.309 0.875772 22.431 TIMING: 49885000 CPU: 75563.7, 0.0083906/step Wall: 75563.7, 0.00839059/step, 0.268033 hours remaining, 3852.597656 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: 49885000 1881.0085 10358.0349 6877.6623 85.0547 -67433.3637 -738.4407 0.0000 0.0000 21855.7540 -27114.2900 308.8547 -48970.0439 -26943.6656 308.8910 -268.5305 -249.2280 312112.2014 23.1433 23.6577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49885000 WRITING COORDINATES TO DCD FILE AT STEP 49885000 WRITING COORDINATES TO RESTART FILE AT STEP 49885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49885000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 75566.7 LDB: ============== END OF LOAD BALANCING =============== 75566.7 LDB: =============== DONE WITH MIGRATION ================ 75566.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75567.1 LDB: Largest compute 143 load 0.041303 is 13.9% of average load 0.297019 LDB: Average compute 0.010168 is 3.4% of average load 0.297019 LDB: TIME 75567.1 LOAD: AVG 0.297019 MAX 0.323197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75567.1 LOAD: AVG 0.297019 MAX 0.323197 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75567.1 LOAD: AVG 0.297019 MAX 0.313289 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75567.1 LDB: =============== DONE WITH MIGRATION ================ 75567.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49885500 -11.303 72.3996 121.017 72.3996 213.895 361.862 121.017 361.862 182.893 GPRESSURE: 49885500 51.4756 82.7458 -27.0555 265.209 105.967 247.318 148.63 156.641 219.759 PRESSAVG: 49885500 -19.811 58.5034 -19.3696 58.5034 16.1153 66.7482 -19.3696 66.7482 14.4403 GPRESSAVG: 49885500 -19.4306 59.7788 -18.0204 61.3314 16.336 67.5734 -20.2737 68.2187 14.6832 TIMING: 49885500 CPU: 75567.9, 0.00843194/step Wall: 75567.9, 0.00843194/step, 0.268183 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49885500 1869.0764 10327.0680 6836.2030 71.5552 -67531.2665 -723.4989 0.0000 0.0000 22001.4934 -27149.3695 310.9142 -49150.8629 -26980.8954 309.7727 128.4950 125.7337 312747.9514 3.5815 3.8629 PRESSURE: 49886000 331.554 -314.51 75.5886 -314.51 509.774 326.363 75.5886 326.363 -446.633 GPRESSURE: 49886000 471.407 -152.372 2.82977 -331.139 394.765 221.101 -116.482 267.3 -404.704 PRESSAVG: 49886000 3.42518 30.2965 -66.7261 30.2965 33.1953 63.2086 -66.7261 63.2086 32.7699 GPRESSAVG: 49886000 3.91713 29.8793 -66.8293 30.2965 32.3494 63.1199 -68.4178 64.2678 33.6092 TIMING: 49886000 CPU: 75572.1, 0.00849251/step Wall: 75572.1, 0.00849251/step, 0.26893 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49886000 1879.1221 10417.1852 6836.5248 76.9452 -67636.0301 -522.7656 0.0000 0.0000 21952.2264 -26996.7921 310.2180 -48949.0184 -26824.2938 310.4231 131.5649 153.8228 310928.1284 23.1301 23.2919 PRESSURE: 49886500 -133.147 159.617 46.1817 159.617 -89.2044 307.756 46.1817 307.756 164.073 GPRESSURE: 49886500 -170.693 270.694 8.76899 41.4656 -58.0653 346.414 58.7864 398.782 135.517 PRESSAVG: 49886500 -17.3831 37.3353 -32.8606 37.3353 37.5801 62.4186 -32.8606 62.4186 11.5738 GPRESSAVG: 49886500 -18.5849 36.063 -32.8484 37.0811 38.8921 62.7374 -30.6862 62.3068 9.75624 TIMING: 49886500 CPU: 75576.3, 0.00840407/step Wall: 75576.3, 0.00840407/step, 0.264962 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49886500 1883.7848 10370.3145 6881.4290 90.3196 -67766.2678 -607.0055 0.0000 0.0000 21961.2863 -27186.1391 310.3460 -49147.4254 -27015.5714 310.0921 -19.4263 -31.0804 310206.6823 10.5903 10.0212 LDB: ============= START OF LOAD BALANCING ============== 75580.2 LDB: ============== END OF LOAD BALANCING =============== 75580.2 LDB: =============== DONE WITH MIGRATION ================ 75580.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75580.6 LDB: Largest compute 143 load 0.038358 is 12.9% of average load 0.296442 LDB: Average compute 0.010154 is 3.4% of average load 0.296442 LDB: TIME 75580.6 LOAD: AVG 0.296442 MAX 0.330862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75580.6 LOAD: AVG 0.296442 MAX 0.330862 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75580.6 LOAD: AVG 0.296442 MAX 0.312302 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75580.6 LDB: =============== DONE WITH MIGRATION ================ 75580.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49887000 -119.08 -195.382 282.731 -195.382 253.364 140.816 282.731 140.816 -33.5063 GPRESSURE: 49887000 -123.399 -212.754 139.244 -33.3518 247.641 203.189 192.109 205.481 -14.1079 PRESSAVG: 49887000 -13.1161 22.7428 -42.0135 22.7428 54.9757 42.0369 -42.0135 42.0369 -19.4149 GPRESSAVG: 49887000 -13.3396 24.0271 -43.3851 24.9946 54.3545 42.2502 -44.9642 39.7134 -19.0112 TIMING: 49887000 CPU: 75580.5, 0.00844151/step Wall: 75580.5, 0.00844151/step, 0.26497 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49887000 1866.3519 10292.9999 6940.3833 93.3407 -67761.3854 -600.1452 0.0000 0.0000 21948.9487 -27219.5061 310.1717 -49168.4548 -27038.2003 309.4762 33.5925 36.7115 311073.9329 7.4816 7.3346 PRESSURE: 49887500 252.368 -168.514 -220.371 -168.514 273.648 265.498 -220.371 265.498 273.455 GPRESSURE: 49887500 157.578 -125.936 -298.217 -281.707 264.26 66.4314 -435.353 448.113 494.511 PRESSAVG: 49887500 -35.4087 -19.6484 -28.2501 -19.6484 33.5452 -38.4766 -28.2501 -38.4766 -10.7667 GPRESSAVG: 49887500 -35.8376 -20.6511 -25.158 -18.7493 33.3881 -39.7543 -31.5711 -34.65 -11.7765 TIMING: 49887500 CPU: 75584.7, 0.00840738/step Wall: 75584.7, 0.00840737/step, 0.26273 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49887500 1852.2430 10340.2925 6946.2024 80.9641 -67814.6976 -576.2646 0.0000 0.0000 21853.4578 -27317.8023 308.8222 -49171.2602 -27149.2015 309.5772 266.4906 305.4496 310782.2104 -4.2101 -4.7420 PRESSURE: 49888000 -237.582 50.7753 -274.874 50.7753 -50.2143 -219.07 -274.874 -219.07 144.209 GPRESSURE: 49888000 -184.08 126.93 -136.519 114.486 24.5754 -118.659 -383.673 -22.5952 129.61 PRESSAVG: 49888000 -16.8524 1.52586 -8.99404 1.52586 21.1764 13.6552 -8.99404 13.6552 2.10025 GPRESSAVG: 49888000 -15.5601 3.18516 -10.5837 2.04318 21.4381 13.191 -7.87663 15.3886 2.6764 TIMING: 49888000 CPU: 75588.9, 0.00836504/step Wall: 75588.9, 0.00836504/step, 0.260246 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49888000 1849.3917 10381.7203 6929.1262 86.5015 -67521.6984 -720.9865 0.0000 0.0000 21899.3096 -27096.6355 309.4702 -48995.9451 -26933.0946 310.3910 -47.8625 -9.9648 313237.0772 2.1414 2.8515 LDB: ============= START OF LOAD BALANCING ============== 75593.7 LDB: ============== END OF LOAD BALANCING =============== 75593.7 LDB: =============== DONE WITH MIGRATION ================ 75593.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75594 LDB: Largest compute 132 load 0.040283 is 13.6% of average load 0.296039 LDB: Average compute 0.010157 is 3.4% of average load 0.296039 LDB: TIME 75594 LOAD: AVG 0.296039 MAX 0.314743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75594 LOAD: AVG 0.296039 MAX 0.314743 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75594 LOAD: AVG 0.296039 MAX 0.312017 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75594 LDB: =============== DONE WITH MIGRATION ================ 75594 Info: useSync: 1 useProxySync: 0 PRESSURE: 49888500 33.5804 106.708 -28.5159 106.708 -152.461 168.711 -28.5159 168.711 -46.0163 GPRESSURE: 49888500 97.2073 -42.9959 43.286 144.571 -175.502 170.612 151.55 60.2656 -71.4159 PRESSAVG: 49888500 5.13825 -24.2698 -29.7228 -24.2698 13.0081 47.9598 -29.7228 47.9598 14.4108 GPRESSAVG: 49888500 2.94953 -23.1544 -31.4976 -24.3541 12.4231 47.1099 -29.8251 48.8656 14.7285 TIMING: 49888500 CPU: 75593.1, 0.00838331/step Wall: 75593.1, 0.0083833/step, 0.25965 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49888500 1892.7050 10295.4179 6868.6798 77.6618 -67608.1518 -664.5236 0.0000 0.0000 21905.8500 -27232.3610 309.5626 -49138.2110 -27054.4700 309.3629 -54.9657 -49.9037 312631.8848 10.8524 10.0337 PRESSURE: 49889000 198.754 -14.1824 -234.93 -14.1824 -6.84844 -223.712 -234.93 -223.712 -183.518 GPRESSURE: 49889000 248.596 32.831 -57.843 24.0699 4.9419 -337.342 -231.04 -214.822 -188.319 PRESSAVG: 49889000 26.482 -10.5247 -25.2219 -10.5247 -96.3353 2.05263 -25.2219 2.05263 -34.6537 GPRESSAVG: 49889000 26.6107 -10.2048 -25.8223 -9.58105 -96.0802 4.00861 -26.3087 2.47845 -34.3854 TIMING: 49889000 CPU: 75597.3, 0.00836088/step Wall: 75597.3, 0.00836088/step, 0.257794 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49889000 1906.6984 10300.3268 6875.8633 93.4665 -67861.6811 -540.9751 0.0000 0.0000 21946.2954 -27280.0057 310.1342 -49226.3011 -27115.6566 309.3295 2.7959 21.7396 312967.7229 -34.8356 -34.6183 PRESSURE: 49889500 404.037 -24.4621 135.789 -24.4621 91.2606 124.159 135.789 124.159 -604.102 GPRESSURE: 49889500 377.428 -104.656 314.495 -117.865 -65.7698 119.618 -24.2426 321.048 -412.824 PRESSAVG: 49889500 47.1461 5.11124 -51.8686 5.11124 -49.8118 -16.0585 -51.8686 -16.0585 -1.26597 GPRESSAVG: 49889500 44.5504 5.9958 -51.8258 4.35073 -50.8727 -16.0054 -52.0382 -15.0251 1.13714 TIMING: 49889500 CPU: 75601.5, 0.00834064/step Wall: 75601.5, 0.00834065/step, 0.256011 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49889500 1866.1838 10441.0613 6799.5350 88.9381 -67666.3552 -502.7645 0.0000 0.0000 21839.1104 -27134.2911 308.6195 -48973.4016 -26965.0789 310.4669 -36.2680 -33.7220 313456.5723 -1.3106 -1.7284 LDB: ============= START OF LOAD BALANCING ============== 75607 LDB: ============== END OF LOAD BALANCING =============== 75607 LDB: =============== DONE WITH MIGRATION ================ 75607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75607.4 LDB: Largest compute 134 load 0.038546 is 13.0% of average load 0.296868 LDB: Average compute 0.010184 is 3.4% of average load 0.296868 LDB: TIME 75607.4 LOAD: AVG 0.296868 MAX 0.319377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75607.4 LOAD: AVG 0.296868 MAX 0.319377 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75607.4 LOAD: AVG 0.296868 MAX 0.312316 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75607.4 LDB: =============== DONE WITH MIGRATION ================ 75607.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49890000 WRITING COORDINATES TO RESTART FILE AT STEP 49890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49890000 53.9844 251.669 -219.927 251.669 -169.629 -13.8451 -219.927 -13.8451 -137.876 GPRESSURE: 49890000 165.514 308.619 -396.746 214.898 -228.604 78.5952 -305.171 -155.067 -82.8165 PRESSAVG: 49890000 -16.2637 33.6379 42.0853 33.6379 -11.8603 -28.3066 42.0853 -28.3066 5.29459 GPRESSAVG: 49890000 -15.5904 34.2927 42.4512 32.6058 -12.2706 -26.7092 41.84 -30.7419 3.1545 TIMING: 49890000 CPU: 75605.7, 0.00841995/step Wall: 75605.7, 0.00841995/step, 0.257276 hours remaining, 3852.597656 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: 49890000 1857.9430 10303.5513 6811.1265 83.0977 -67743.2345 -496.9536 0.0000 0.0000 21942.2427 -27242.2268 310.0769 -49184.4695 -27078.1238 310.1007 -84.5069 -48.6356 312341.7877 -7.6098 -8.2355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49890000 PRESSURE: 49890500 -64.075 181.214 126.954 181.214 -225.346 -498.003 126.954 -498.003 13.3566 GPRESSURE: 49890500 119.482 135.171 170.302 126.507 -260.942 -317.307 42.1293 -383.114 -81.3798 PRESSAVG: 49890500 68.791 -17.1905 5.04255 -17.1905 -48.4228 -36.6861 5.04255 -36.6861 14.0699 GPRESSAVG: 49890500 68.3589 -19.5343 4.22412 -17.5456 -48.0861 -39.8977 4.24796 -37.0504 14.7657 TIMING: 49890500 CPU: 75609.9, 0.00835169/step Wall: 75609.9, 0.00835169/step, 0.25403 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49890500 1865.9482 10383.8653 6870.9977 86.7051 -67639.0250 -692.5337 0.0000 0.0000 21839.1059 -27284.9365 308.6194 -49124.0425 -27118.9971 309.7054 -92.0215 -74.2796 311140.3273 11.4793 11.6795 PRESSURE: 49891000 -678.875 -12.8181 -328.83 -12.8181 -438.883 29.8433 -328.83 29.8433 -235.059 GPRESSURE: 49891000 -676.993 -193.174 -412.788 76.1878 -436.559 74.1865 -337.067 71.6379 -214.85 PRESSAVG: 49891000 -52.7881 16.7491 -68.254 16.7491 2.0323 -57.5831 -68.254 -57.5831 -20.343 GPRESSAVG: 49891000 -53.0792 16.2337 -67.5077 15.0331 -0.230985 -57.6058 -67.6103 -58.286 -18.4759 TIMING: 49891000 CPU: 75614, 0.00831375/step Wall: 75614, 0.00831375/step, 0.251722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49891000 1865.6874 10266.7846 6822.5794 80.7791 -67549.8418 -608.8070 0.0000 0.0000 22046.1234 -27076.6950 311.5449 -49122.8184 -26910.5396 310.2738 -450.9391 -442.8006 312891.9500 -23.6996 -23.9287 PRESSURE: 49891500 -604.585 49.8746 66.7244 49.8746 -622.937 -116.3 66.7244 -116.3 155.498 GPRESSURE: 49891500 -548.477 -62.9633 84.1441 -76.9058 -792.152 -180.761 -40.7445 -200.663 339.942 PRESSAVG: 49891500 17.4642 -50.4993 -13.4149 -50.4993 -45.4632 -22.344 -13.4149 -22.344 8.2953 GPRESSAVG: 49891500 17.1274 -48.9632 -14.5709 -49.927 -44.6452 -24.5504 -14.7914 -22.6769 8.31479 TIMING: 49891500 CPU: 75618.2, 0.00832165/step Wall: 75618.2, 0.00832165/step, 0.250805 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49891500 1873.9343 10325.2391 6850.7958 88.7327 -67607.8047 -675.3789 0.0000 0.0000 22058.4709 -27086.0108 311.7194 -49144.4817 -26919.1925 310.7501 -357.3413 -333.5625 311816.5458 -6.5679 -6.4010 LDB: ============= START OF LOAD BALANCING ============== 75620.4 LDB: ============== END OF LOAD BALANCING =============== 75620.4 LDB: =============== DONE WITH MIGRATION ================ 75620.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75620.7 LDB: Largest compute 952 load 0.040803 is 13.7% of average load 0.297969 LDB: Average compute 0.010204 is 3.4% of average load 0.297969 LDB: TIME 75620.7 LOAD: AVG 0.297969 MAX 0.319187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75620.7 LOAD: AVG 0.297969 MAX 0.319187 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75620.7 LOAD: AVG 0.297969 MAX 0.314139 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75620.7 LDB: =============== DONE WITH MIGRATION ================ 75620.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49892000 12.4053 6.01589 229.243 6.01589 -67.6034 -135.818 229.243 -135.818 -201.708 GPRESSURE: 49892000 84.5284 -242.116 47.3115 57.1724 59.6841 -163.021 409.654 -98.4325 -293.567 PRESSAVG: 49892000 84.3277 -0.940154 -51.9606 -0.940154 -89.9666 26.7799 -51.9606 26.7799 -16.4913 GPRESSAVG: 49892000 83.7507 -1.64891 -48.8303 1.51814 -88.9386 27.4931 -51.8258 25.726 -17.1078 TIMING: 49892000 CPU: 75622.4, 0.00838816/step Wall: 75622.4, 0.00838816/step, 0.251645 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49892000 1899.1134 10284.4279 6891.4628 88.1821 -67478.3122 -679.0158 0.0000 0.0000 22111.6427 -26882.4991 312.4708 -48994.1418 -26699.6637 310.3596 -85.6352 -49.7850 311788.8417 -7.3767 -7.4319 PRESSURE: 49892500 -193.367 97.4205 -135.681 97.4205 -464.071 89.312 -135.681 89.312 -422.531 GPRESSURE: 49892500 -248.023 5.72212 -210.187 104.661 -357.229 145.936 221.081 208.088 -367.435 PRESSAVG: 49892500 -10.1722 -33.461 -10.4684 -33.461 -92.8042 42.4925 -10.4684 42.4925 16.1111 GPRESSAVG: 49892500 -11.3705 -32.1433 -11.8748 -32.5987 -93.9033 42.2645 -12.3368 43.3214 17.3346 TIMING: 49892500 CPU: 75626.6, 0.00839691/step Wall: 75626.6, 0.00839691/step, 0.250741 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49892500 1885.3346 10237.4366 6840.4311 87.2263 -67455.3817 -667.4351 0.0000 0.0000 21957.5184 -27114.8698 310.2928 -49072.3882 -26946.4751 311.0409 -359.9896 -324.2289 311880.1650 -28.9551 -29.3131 PRESSURE: 49893000 -254.705 -276.73 444.627 -276.73 -272.444 -320.823 444.627 -320.823 -151.303 GPRESSURE: 49893000 -282.344 -219.779 299.436 -329.111 -223.584 -182.538 424.894 -506.036 -154.898 PRESSAVG: 49893000 38.6038 -21.0702 69.4701 -21.0702 -113.46 3.2116 69.4701 3.2116 12.2973 GPRESSAVG: 49893000 41.6422 -19.1948 69.0543 -22.4578 -112.886 0.210515 69.2363 0.470918 11.9995 TIMING: 49893000 CPU: 75630.8, 0.00839439/step Wall: 75630.8, 0.00839439/step, 0.2495 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49893000 1894.9714 10441.5626 6816.7945 81.5013 -67754.8633 -612.6099 0.0000 0.0000 22001.8855 -27130.7580 310.9198 -49132.6435 -26955.6346 310.4741 -226.1507 -220.2754 311020.2727 -20.8530 -19.7481 LDB: ============= START OF LOAD BALANCING ============== 75633.8 LDB: ============== END OF LOAD BALANCING =============== 75633.8 LDB: =============== DONE WITH MIGRATION ================ 75633.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75634.2 LDB: Largest compute 143 load 0.037512 is 12.6% of average load 0.297860 LDB: Average compute 0.010224 is 3.4% of average load 0.297860 LDB: TIME 75634.2 LOAD: AVG 0.29786 MAX 0.32117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75634.2 LOAD: AVG 0.29786 MAX 0.32117 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75634.2 LOAD: AVG 0.29786 MAX 0.313146 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75634.2 LDB: =============== DONE WITH MIGRATION ================ 75634.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49893500 499.085 -159.809 27.9318 -159.809 -500.778 83.1798 27.9318 83.1798 81.1422 GPRESSURE: 49893500 433.515 -3.57584 -85.0186 -309.708 -407.846 82.9324 243.97 64.2372 54.7457 PRESSAVG: 49893500 110.641 -46.5578 5.37302 -46.5578 -8.91088 16.2248 5.37302 16.2248 -7.92509 GPRESSAVG: 49893500 109.829 -47.0056 4.18997 -44.2072 -9.49956 16.9389 4.19409 16.0842 -6.31472 TIMING: 49893500 CPU: 75635, 0.0084584/step Wall: 75635, 0.0084584/step, 0.250228 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49893500 1862.4857 10484.5418 6889.9011 78.4530 -67943.9721 -648.4489 0.0000 0.0000 22013.0028 -27264.0366 311.0769 -49277.0394 -27088.0068 310.9209 26.4830 26.8050 310331.2466 31.2682 31.3383 PRESSURE: 49894000 143.592 -252.825 472.419 -252.825 91.2269 113.782 472.419 113.782 -276.555 GPRESSURE: 49894000 182.203 -160.625 416.206 -171.921 2.76901 313.435 519.187 9.00266 -257.041 PRESSAVG: 49894000 -15.0372 -8.36664 44.2597 -8.36664 -27.8336 1.6922 44.2597 1.6922 -16.0303 GPRESSAVG: 49894000 -17.3671 -7.57111 45.6288 -10.1914 -26.968 2.20554 42.9708 1.63784 -15.98 TIMING: 49894000 CPU: 75639.2, 0.00839453/step Wall: 75639.2, 0.00839453/step, 0.247172 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49894000 1921.1083 10384.2487 6868.4732 81.2851 -68042.6900 -460.2167 0.0000 0.0000 21967.6760 -27280.1153 310.4363 -49247.7914 -27117.0804 310.4791 -13.9121 -24.0229 312452.6631 -19.6337 -20.1051 PRESSURE: 49894500 179.216 96.934 -36.3937 96.934 260.759 13.4839 -36.3937 13.4839 150.239 GPRESSURE: 49894500 214.226 104.006 -85.2329 -89.3138 253.994 -9.97703 16.0646 17.4849 110.229 PRESSAVG: 49894500 23.1707 -39.7476 -32.4403 -39.7476 3.04714 47.6637 -32.4403 47.6637 39.8857 GPRESSAVG: 49894500 23.4624 -41.1919 -34.4058 -39.7005 2.58668 45.7766 -32.0375 49.1691 40.9472 TIMING: 49894500 CPU: 75643.4, 0.00836099/step Wall: 75643.4, 0.00836099/step, 0.245024 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49894500 1851.7064 10391.5946 6907.6682 85.7954 -68044.5901 -340.0020 0.0000 0.0000 21833.6119 -27314.2156 308.5418 -49147.8275 -27139.9210 310.3566 196.7380 192.8165 310555.4891 22.0345 22.3321 LDB: ============= START OF LOAD BALANCING ============== 75647.3 LDB: ============== END OF LOAD BALANCING =============== 75647.3 LDB: =============== DONE WITH MIGRATION ================ 75647.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75647.6 LDB: Largest compute 754 load 0.037897 is 12.7% of average load 0.298657 LDB: Average compute 0.010208 is 3.4% of average load 0.298657 LDB: TIME 75647.6 LOAD: AVG 0.298657 MAX 0.319252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75647.6 LOAD: AVG 0.298657 MAX 0.319252 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75647.6 LOAD: AVG 0.298657 MAX 0.314976 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75647.6 LDB: =============== DONE WITH MIGRATION ================ 75647.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49895000 WRITING COORDINATES TO RESTART FILE AT STEP 49895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49895000 -223.845 195.066 -236.766 195.066 -345.223 140.013 -236.766 140.013 174.81 GPRESSURE: 49895000 -251.28 268.609 -213.52 -74.4638 -172.355 133.931 -323.522 162.904 168.138 PRESSAVG: 49895000 -24.8398 -69.5077 -32.2173 -69.5077 34.7645 68.1716 -32.2173 68.1716 1.21058 GPRESSAVG: 49895000 -26.783 -68.0501 -32.7356 -71.0362 35.3854 68.8544 -31.3065 66.7153 3.19553 TIMING: 49895000 CPU: 75647.6, 0.00842314/step Wall: 75647.6, 0.00842315/step, 0.245675 hours remaining, 3852.597656 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: 49895000 1902.2529 10371.1104 6872.1094 93.5747 -67711.8765 -788.8079 0.0000 0.0000 21922.0621 -27339.5749 309.7917 -49261.6370 -27172.0628 309.2353 -131.4193 -85.1653 311697.3110 3.7118 3.9326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49895000 PRESSURE: 49895500 117.6 -13.9886 239.895 -13.9886 -185.653 -227.134 239.895 -227.134 282.564 GPRESSURE: 49895500 328.654 117.048 117.91 27.3619 -284.498 -203.027 112.537 -185.186 188.359 PRESSAVG: 49895500 -20.1986 -55.8065 -72.0929 -55.8065 12.8627 53.4314 -72.0929 53.4314 -12.1701 GPRESSAVG: 49895500 -19.0405 -54.5465 -72.8728 -53.6299 13.7806 55.2316 -73.5341 52.5545 -12.796 TIMING: 49895500 CPU: 75651.8, 0.00844579/step Wall: 75651.8, 0.00844579/step, 0.245163 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49895500 1852.7064 10272.1435 6856.2396 80.9340 -67480.2398 -770.7905 0.0000 0.0000 21889.5342 -27299.4725 309.3321 -49189.0067 -27122.6609 309.3832 71.5038 77.5050 312131.4900 -6.5020 -6.0186 PRESSURE: 49896000 -123.295 54.02 306.83 54.02 -714.831 -203.397 306.83 -203.397 -234.724 GPRESSURE: 49896000 -167.199 -122.967 283.54 135.219 -468.651 -144.607 73.3459 -292.657 -327.582 PRESSAVG: 49896000 10.0029 -27.1527 9.06949 -27.1527 -83.2441 69.8722 9.06949 69.8722 7.16747 GPRESSAVG: 49896000 9.1551 -25.8899 10.3296 -26.8451 -83.0227 70.8308 10.8572 69.8128 6.86698 TIMING: 49896000 CPU: 75656, 0.00840361/step Wall: 75656, 0.00840361/step, 0.242771 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49896000 1969.3836 10478.5155 6841.1161 94.1604 -67793.5874 -572.4612 0.0000 0.0000 22166.3197 -26816.5532 313.2435 -48982.8729 -26634.7868 310.0771 -357.6164 -321.1439 311289.3497 -22.0246 -22.3335 LDB: ============= START OF LOAD BALANCING ============== 75660.8 LDB: ============== END OF LOAD BALANCING =============== 75660.8 LDB: =============== DONE WITH MIGRATION ================ 75660.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75661.1 LDB: Largest compute 952 load 0.036986 is 12.4% of average load 0.297319 LDB: Average compute 0.010188 is 3.4% of average load 0.297319 LDB: TIME 75661.1 LOAD: AVG 0.297319 MAX 0.32587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75661.1 LOAD: AVG 0.297319 MAX 0.32587 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75661.1 LOAD: AVG 0.297319 MAX 0.313576 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75661.1 LDB: =============== DONE WITH MIGRATION ================ 75661.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49896500 53.4475 -403.028 -535.461 -403.028 127.161 -57.8868 -535.461 -57.8868 99.7431 GPRESSURE: 49896500 258.532 -205.109 -522.086 -413.433 -163.051 -186.223 -520.981 142.391 213.65 PRESSAVG: 49896500 10.8337 53.9406 -78.1848 53.9406 -30.7005 29.7015 -78.1848 29.7015 27.0549 GPRESSAVG: 49896500 12.4361 53.4647 -77.0176 54.4016 -32.1235 28.8815 -78.1678 31.3139 27.1271 TIMING: 49896500 CPU: 75660.2, 0.00842435/step Wall: 75660.2, 0.00842435/step, 0.2422 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49896500 1840.5984 10359.5235 6886.2702 82.3193 -67912.1247 -497.7649 0.0000 0.0000 21887.6772 -27353.5010 309.3058 -49241.1782 -27190.5879 311.5657 93.4506 103.0437 312266.3020 2.3961 2.4799 PRESSURE: 49897000 74.1762 -155.962 -185.606 -155.962 110.626 -170.381 -185.606 -170.381 -226.654 GPRESSURE: 49897000 183.67 -334.509 -236.237 -144.294 194.357 -227.428 33.4815 48.6615 -224.969 PRESSAVG: 49897000 14.4693 46.3774 -38.2683 46.3774 -38.9598 36.9907 -38.2683 36.9907 26.6411 GPRESSAVG: 49897000 14.3236 48.7087 -39.1072 44.7596 -39.3957 36.9844 -39.6463 37.6705 26.8327 TIMING: 49897000 CPU: 75664.4, 0.00843609/step Wall: 75664.4, 0.00843609/step, 0.241366 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49897000 1801.0160 10266.5962 6875.1841 93.1934 -67800.1975 -614.8559 0.0000 0.0000 21859.6137 -27519.4499 308.9092 -49379.0637 -27344.4483 309.6170 -13.9507 51.0192 311530.0554 0.7169 0.5869 PRESSURE: 49897500 -382.098 362.958 -32.1365 362.958 -558.829 232.475 -32.1365 232.475 -87.0451 GPRESSURE: 49897500 -424.076 244.156 -118.218 440.739 -390.149 -30.4189 -26.5264 266.786 -168.757 PRESSAVG: 49897500 24.9263 3.93751 -41.6595 3.93751 25.5246 17.5307 -41.6595 17.5307 3.70377 GPRESSAVG: 49897500 24.5821 2.16653 -41.7192 2.85134 25.7773 18.7209 -42.3783 19.7112 3.75106 TIMING: 49897500 CPU: 75668.6, 0.00842969/step Wall: 75668.6, 0.00842969/step, 0.240012 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49897500 1813.8252 10379.1261 6904.2303 75.5747 -67378.2480 -926.2697 0.0000 0.0000 22066.0063 -27065.7553 311.8259 -49131.7616 -26883.1286 310.3272 -342.6570 -327.6607 311898.0204 18.0515 18.0368 LDB: ============= START OF LOAD BALANCING ============== 75674.2 LDB: ============== END OF LOAD BALANCING =============== 75674.2 LDB: =============== DONE WITH MIGRATION ================ 75674.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75674.6 LDB: Largest compute 754 load 0.040182 is 13.5% of average load 0.297362 LDB: Average compute 0.010206 is 3.4% of average load 0.297362 LDB: TIME 75674.6 LOAD: AVG 0.297362 MAX 0.324578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75674.6 LOAD: AVG 0.297362 MAX 0.324578 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75674.6 LOAD: AVG 0.297362 MAX 0.313633 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75674.6 LDB: =============== DONE WITH MIGRATION ================ 75674.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49898000 493.248 141.513 -105.189 141.513 108.648 196.053 -105.189 196.053 137.607 GPRESSURE: 49898000 344.625 -10.3538 33.7509 43.9029 154.406 32.8806 -162.331 -58.5894 341.664 PRESSAVG: 49898000 30.5643 -18.4927 -14.4519 -18.4927 -45.8637 24.6317 -14.4519 24.6317 -3.16112 GPRESSAVG: 49898000 32.0374 -18.6988 -13.1256 -20.1239 -48.3916 24.4044 -14.8727 23.1059 -3.78137 TIMING: 49898000 CPU: 75672.9, 0.00843122/step Wall: 75672.9, 0.00843122/step, 0.238885 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49898000 1880.8159 10424.3010 6907.8870 75.5104 -67745.3407 -514.4747 0.0000 0.0000 22146.2651 -26825.0361 312.9601 -48971.3012 -26652.6013 310.9638 246.5010 280.2319 310677.2240 -6.1535 -6.7119 PRESSURE: 49898500 -247.734 -114.574 -8.14441 -114.574 380.779 392.955 -8.14441 392.955 58.0172 GPRESSURE: 49898500 -383.918 -151.93 -103.165 -78.9875 487.793 431.235 11.5521 328.66 146.105 PRESSAVG: 49898500 -1.03562 -40.0192 -28.2998 -40.0192 -27.6652 -17.2778 -28.2998 -17.2778 14.548 GPRESSAVG: 49898500 0.732625 -38.5692 -29.2506 -40.2804 -27.793 -16.4171 -29.7306 -17.3261 13.2536 TIMING: 49898500 CPU: 75677.1, 0.00839347/step Wall: 75677.1, 0.00839347/step, 0.236649 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49898500 1887.4808 10349.1553 6960.1462 74.5093 -67768.1787 -537.1859 0.0000 0.0000 21979.3387 -27054.7342 310.6011 -49034.0730 -26870.3523 311.9894 63.6875 83.3268 311775.9566 -4.7176 -4.6022 PRESSURE: 49899000 -551.523 11.7777 75.4343 11.7777 -693.121 75.0971 75.4343 75.0971 -1110.23 GPRESSURE: 49899000 -479.475 91.2518 7.74282 -44.1716 -563.155 88.859 -12.0796 2.80574 -1269.1 PRESSAVG: 49899000 10.7751 -12.6441 12.1071 -12.6441 -91.5175 73.2456 12.1071 73.2456 -8.23115 GPRESSAVG: 49899000 11.1046 -12.9435 11.8718 -14.3942 -90.2589 73.7623 10.0799 72.6858 -9.51782 TIMING: 49899000 CPU: 75681.3, 0.00839557/step Wall: 75681.3, 0.00839557/step, 0.235542 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49899000 1885.1468 10525.1740 6928.0599 86.7226 -67657.6873 -831.9489 0.0000 0.0000 21894.0807 -27170.4521 309.3963 -49064.5328 -27000.5738 310.3731 -784.9569 -770.5767 312558.1652 -29.6579 -29.5574 PRESSURE: 49899500 143.537 -139.916 288.187 -139.916 -273.551 -235.358 288.187 -235.358 368.902 GPRESSURE: 49899500 251.76 75.781 394.817 -110.756 -222.117 -181.278 300.003 -124.746 260.91 PRESSAVG: 49899500 74.3354 -32.239 18.2112 -32.239 -102.539 -15.1156 18.2112 -15.1156 6.55494 GPRESSAVG: 49899500 73.7661 -32.7774 19.0587 -30.8317 -101.062 -12.2168 19.9876 -15.6512 6.97577 TIMING: 49899500 CPU: 75685.5, 0.00842602/step Wall: 75685.5, 0.00842602/step, 0.235226 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49899500 1904.5339 10243.1475 6939.0910 75.3340 -67837.7918 -641.8854 0.0000 0.0000 21978.7162 -27338.8547 310.5923 -49317.5708 -27170.3197 309.4827 79.6293 96.8511 311666.2472 -7.2161 -6.7735 LDB: ============= START OF LOAD BALANCING ============== 75687.7 LDB: ============== END OF LOAD BALANCING =============== 75687.7 LDB: =============== DONE WITH MIGRATION ================ 75687.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75688 LDB: Largest compute 1114 load 0.038729 is 13.0% of average load 0.297001 LDB: Average compute 0.010183 is 3.4% of average load 0.297001 LDB: TIME 75688 LOAD: AVG 0.297001 MAX 0.320998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75688 LOAD: AVG 0.297001 MAX 0.320998 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75688.1 LOAD: AVG 0.297001 MAX 0.313076 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75688.1 LDB: =============== DONE WITH MIGRATION ================ 75688.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49900000 WRITING COORDINATES TO RESTART FILE AT STEP 49900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49900000 390.925 -15.1422 -382.729 -15.1422 -242.815 -461.499 -382.729 -461.499 -97.9883 GPRESSURE: 49900000 248.255 230.348 -254.502 182.649 -102.848 -352.143 -354.722 -511.028 37.2374 PRESSAVG: 49900000 39.3396 -77.9095 -35.9519 -77.9095 -55.219 28.7456 -35.9519 28.7456 6.17142 GPRESSAVG: 49900000 40.3014 -76.3729 -37.4455 -77.8689 -53.8976 27.1955 -34.3059 28.8714 6.66692 TIMING: 49900000 CPU: 75689.8, 0.00875808/step Wall: 75689.8, 0.00875808/step, 0.24328 hours remaining, 3852.597656 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: 49900000 1838.9960 10289.7564 6925.0119 86.8158 -67445.1789 -829.8985 0.0000 0.0000 22029.4867 -27105.0106 311.3098 -49134.4973 -26929.6070 309.9495 16.7073 60.8817 311493.4321 -3.2360 -2.3098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49900000 PRESSURE: 49900500 -567.361 -209.763 62.3119 -209.763 -293.313 4.5766 62.3119 4.5766 179.334 GPRESSURE: 49900500 -584.643 -199.856 190.922 -88.4967 -141.872 149.428 249.986 -245.06 49.956 PRESSAVG: 49900500 74.5167 -34.7112 -2.67713 -34.7112 3.58413 33.7897 -2.67713 33.7897 16.4168 GPRESSAVG: 49900500 76.5705 -33.1545 -0.485921 -34.0357 5.09349 33.6293 -2.47984 35.7314 15.8389 TIMING: 49900500 CPU: 75694.1, 0.00847091/step Wall: 75694.1, 0.00847091/step, 0.234126 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49900500 1857.7685 10369.2290 6864.5642 77.8757 -67443.0045 -634.9514 0.0000 0.0000 21811.9928 -27096.5257 308.2363 -48908.5185 -26934.5608 309.8364 -227.1131 -225.5197 311368.1766 31.5059 32.5010 PRESSURE: 49901000 -65.3764 50.9979 54.0879 50.9979 -136.74 -7.23527 54.0879 -7.23527 -151.411 GPRESSURE: 49901000 98.4563 149.82 -229.554 -31.1869 -227.813 -110.791 136.501 -4.6016 -157.574 PRESSAVG: 49901000 -10.6661 23.0302 28.5428 23.0302 -27.6251 27.4116 28.5428 27.4116 29.6931 GPRESSAVG: 49901000 -10.0974 22.1136 27.7067 23.2578 -27.1357 28.0883 26.713 27.8961 30.8835 TIMING: 49901000 CPU: 75698.3, 0.00836296/step Wall: 75698.3, 0.00836296/step, 0.229982 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49901000 1871.1638 10325.1373 6877.9388 83.7913 -67496.0213 -657.4280 0.0000 0.0000 22050.9427 -26944.4755 311.6130 -48995.4182 -26767.1623 311.1822 -117.8426 -95.6438 311676.5070 -2.8660 -2.1166 LDB: ============= START OF LOAD BALANCING ============== 75701.3 LDB: ============== END OF LOAD BALANCING =============== 75701.3 LDB: =============== DONE WITH MIGRATION ================ 75701.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75701.7 LDB: Largest compute 2942 load 0.037795 is 12.7% of average load 0.297611 LDB: Average compute 0.010205 is 3.4% of average load 0.297611 LDB: TIME 75701.7 LOAD: AVG 0.297611 MAX 0.313994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75701.7 LOAD: AVG 0.297611 MAX 0.313994 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75701.7 LOAD: AVG 0.297611 MAX 0.313733 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75701.7 LDB: =============== DONE WITH MIGRATION ================ 75701.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49901500 -108.285 227.562 -211.214 227.562 231.144 -124.333 -211.214 -124.333 84.3521 GPRESSURE: 49901500 -57.148 213.239 -314.865 301.024 158.921 -179.532 -361.432 -114.577 206.144 PRESSAVG: 49901500 -56.6188 19.659 -19.5339 19.659 45.7022 -24.9483 -19.5339 -24.9483 -12.0343 GPRESSAVG: 49901500 -56.5479 18.365 -19.188 19.3694 46.552 -23.6428 -19.0103 -24.4772 -12.8317 TIMING: 49901500 CPU: 75702.5, 0.0084244/step Wall: 75702.5, 0.0084244/step, 0.230501 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49901500 1883.1434 10285.0262 6851.0238 82.1555 -67535.7971 -655.3013 0.0000 0.0000 22115.3756 -26974.3741 312.5235 -49089.7496 -26801.0253 311.5276 69.0706 102.6392 311702.0329 -7.6503 -7.6092 PRESSURE: 49902000 -598.645 -146.968 299.713 -146.968 681.055 160.432 299.713 160.432 40.997 GPRESSURE: 49902000 -406.251 -290.106 67.8426 -228.192 617.705 -7.76281 460.481 182.107 -8.09003 PRESSAVG: 49902000 -11.3789 72.8792 31.7084 72.8792 -2.63094 50.8119 31.7084 50.8119 16.346 GPRESSAVG: 49902000 -12.0155 73.5053 34.4406 72.0216 -4.41114 50.1359 31.764 51.1782 15.7371 TIMING: 49902000 CPU: 75706.7, 0.00837812/step Wall: 75706.7, 0.00837812/step, 0.228071 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49902000 1843.3585 10345.0218 6890.1258 79.3837 -67469.3223 -700.1351 0.0000 0.0000 21959.4963 -27052.0714 310.3207 -49011.5677 -26881.8646 311.8664 41.1356 67.7881 310816.9883 0.7787 -0.2298 PRESSURE: 49902500 395.717 281.267 -10.8466 281.267 -195.902 -40.5146 -10.8466 -40.5146 -245.987 GPRESSURE: 49902500 400.397 72.7805 -135.48 203.801 -232.206 39.206 -74.2269 13.4611 -106.754 PRESSAVG: 49902500 -55.0133 27.0774 -19.6108 27.0774 5.50898 90.4545 -19.6108 90.4545 -18.5334 GPRESSAVG: 49902500 -55.1453 26.5137 -18.4214 28.455 4.8023 91.245 -20.4106 88.1571 -19.8817 TIMING: 49902500 CPU: 75710.8, 0.00835912/step Wall: 75710.8, 0.00835911/step, 0.226393 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49902500 1851.6852 10285.0001 6833.7847 87.4124 -67375.3590 -670.6978 0.0000 0.0000 21833.3346 -27154.8397 308.5379 -48988.1743 -26979.9792 310.1527 -15.3909 20.4790 312188.8797 -22.6792 -23.4082 LDB: ============= START OF LOAD BALANCING ============== 75714.8 LDB: ============== END OF LOAD BALANCING =============== 75714.8 LDB: =============== DONE WITH MIGRATION ================ 75714.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75715.1 LDB: Largest compute 134 load 0.039509 is 13.3% of average load 0.296347 LDB: Average compute 0.010169 is 3.4% of average load 0.296347 LDB: TIME 75715.1 LOAD: AVG 0.296347 MAX 0.324324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75715.1 LOAD: AVG 0.296347 MAX 0.324324 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75715.1 LOAD: AVG 0.296347 MAX 0.312472 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75715.1 LDB: =============== DONE WITH MIGRATION ================ 75715.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49903000 -302.77 -211.07 25.321 -211.07 -111.751 250.938 25.321 250.938 -199.101 GPRESSURE: 49903000 -161.384 -73.284 -70.9725 -210.318 -137.802 391.974 62.8965 97.71 -216.468 PRESSAVG: 49903000 -43.8617 -8.05797 43.1414 -8.05797 55.4275 40.4184 43.1414 40.4184 18.4133 GPRESSAVG: 49903000 -41.7744 -8.89632 41.3833 -8.37414 57.63 41.6074 43.7256 38.8852 17.3436 TIMING: 49903000 CPU: 75715.1, 0.00842003/step Wall: 75715.1, 0.00842003/step, 0.226873 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49903000 1876.1410 10388.1692 6897.2180 89.7196 -67506.8849 -713.0593 0.0000 0.0000 21906.4866 -27062.2098 309.5716 -48968.6964 -26895.4685 310.1273 -204.5408 -171.8845 311850.0322 9.9930 11.0664 PRESSURE: 49903500 -308.204 -223.295 -52.7863 -223.295 -544.396 334.342 -52.7863 334.342 -555.877 GPRESSURE: 49903500 -205.265 -211.307 -48.6425 -125.726 -472.137 181.113 -96.1157 324.078 -670.286 PRESSAVG: 49903500 -14.0311 18.2693 40.6469 18.2693 23.8162 96.7349 40.6469 96.7349 14.7197 GPRESSAVG: 49903500 -10.6825 19.7782 40.9751 19.6011 25.2527 94.822 38.8568 97.5554 14.5793 TIMING: 49903500 CPU: 75719.3, 0.00839494/step Wall: 75719.3, 0.00839494/step, 0.225031 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49903500 1877.1562 10262.5688 6823.9732 81.6997 -67681.3535 -625.4604 0.0000 0.0000 22151.4467 -27109.9692 313.0333 -49261.4159 -26926.5758 311.2158 -469.4924 -449.2295 311689.0893 8.1682 9.7165 PRESSURE: 49904000 46.9391 128.53 137.719 128.53 71.8412 -134.047 137.719 -134.047 -981.143 GPRESSURE: 49904000 -28.052 97.3498 91.668 -74.0313 103.671 -149.328 154.979 1.17476 -896.372 PRESSAVG: 49904000 -12.0314 14.4679 14.5281 14.4679 -27.1452 35.366 14.5281 35.366 -1.96453 GPRESSAVG: 49904000 -12.9269 17.5732 12.6321 12.6443 -28.2506 35.9216 16.1681 34.8632 -2.23643 TIMING: 49904000 CPU: 75723.5, 0.00840429/step Wall: 75723.5, 0.00840429/step, 0.224114 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49904000 1897.9029 10349.4386 6814.4949 93.2806 -67706.3652 -624.7530 0.0000 0.0000 21931.1559 -27244.8454 309.9202 -49176.0012 -27077.8543 310.6181 -287.4544 -273.5843 311961.1141 -13.7137 -14.4713 LDB: ============= START OF LOAD BALANCING ============== 75728.2 LDB: ============== END OF LOAD BALANCING =============== 75728.2 LDB: =============== DONE WITH MIGRATION ================ 75728.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75728.5 LDB: Largest compute 132 load 0.037427 is 12.6% of average load 0.296625 LDB: Average compute 0.010188 is 3.4% of average load 0.296625 LDB: TIME 75728.5 LOAD: AVG 0.296625 MAX 0.318973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75728.5 LOAD: AVG 0.296625 MAX 0.318973 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75728.5 LOAD: AVG 0.296625 MAX 0.3128 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75728.5 LDB: =============== DONE WITH MIGRATION ================ 75728.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49904500 -387.604 138.422 -155.155 138.422 -290.535 89.4862 -155.155 89.4862 -77.5865 GPRESSURE: 49904500 -273.579 133.32 -237.676 10.512 -307.855 -2.32018 -4.36945 -3.35178 -84.3974 PRESSAVG: 49904500 28.7688 29.8418 -25.505 29.8418 28.3588 17.3178 -25.505 17.3178 -13.4945 GPRESSAVG: 49904500 28.296 30.3728 -25.4146 30.3881 27.6492 19.5024 -27.2433 17.1354 -12.0396 TIMING: 49904500 CPU: 75727.7, 0.00842145/step Wall: 75727.7, 0.00842145/step, 0.223402 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49904500 1886.2724 10207.9688 6842.1346 88.8953 -67457.2478 -875.3183 0.0000 0.0000 21905.6323 -27401.6626 309.5596 -49307.2949 -27225.6066 308.7832 -251.9084 -221.9438 310327.8216 14.5443 14.6352 WRITING COORDINATES TO DCD FILE AT STEP 49905000 WRITING COORDINATES TO RESTART FILE AT STEP 49905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49905000 -530.266 -290.507 -119.522 -290.507 -555.038 -142.383 -119.522 -142.383 -10.1816 GPRESSURE: 49905000 -470.522 -108.744 -61.0878 -283.966 -440.888 -141.739 -139.777 -119.527 -105.412 PRESSAVG: 49905000 19.2095 -51.0378 -63.2191 -51.0378 51.004 -10.4702 -63.2191 -10.4702 4.22739 GPRESSAVG: 49905000 18.6769 -48.8553 -63.6722 -53.5398 50.5 -11.0528 -63.9311 -12.2096 2.68632 TIMING: 49905000 CPU: 75731.9, 0.00851252/step Wall: 75731.9, 0.00851252/step, 0.224636 hours remaining, 3852.597656 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: 49905000 1862.5984 10283.8817 6897.8489 87.2741 -67519.5652 -859.8093 0.0000 0.0000 21921.8774 -27325.8940 309.7891 -49247.7714 -27152.4661 309.2026 -365.1619 -338.9406 311557.6172 24.8136 23.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49905000 PRESSURE: 49905500 -285.554 342.084 -84.8726 342.084 -79.5571 149.167 -84.8726 149.167 -776.714 GPRESSURE: 49905500 -300.997 133.68 -143.274 114.896 -21.5301 276.248 -201.2 29.6245 -844.338 PRESSAVG: 49905500 -0.988974 11.1523 -62.239 11.1523 6.30175 -17.1653 -62.239 -17.1653 3.61519 GPRESSAVG: 49905500 -1.04526 9.11192 -62.6781 11.3601 6.35515 -17.9639 -62.8473 -16.8769 3.02987 TIMING: 49905500 CPU: 75736.1, 0.0084428/step Wall: 75736.1, 0.0084428/step, 0.221623 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49905500 1875.7501 10328.5311 6874.4469 87.8207 -67383.9702 -990.8525 0.0000 0.0000 21980.5095 -27227.7645 310.6177 -49208.2739 -27037.9148 309.2974 -380.6084 -388.9548 311806.1952 2.9760 2.7799 LDB: ============= START OF LOAD BALANCING ============== 75741.8 LDB: ============== END OF LOAD BALANCING =============== 75741.8 LDB: =============== DONE WITH MIGRATION ================ 75741.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75742.1 LDB: Largest compute 2945 load 0.036619 is 12.4% of average load 0.296416 LDB: Average compute 0.010177 is 3.4% of average load 0.296416 LDB: TIME 75742.1 LOAD: AVG 0.296416 MAX 0.322057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75742.1 LOAD: AVG 0.296416 MAX 0.322057 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75742.1 LOAD: AVG 0.296416 MAX 0.311956 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75742.1 LDB: =============== DONE WITH MIGRATION ================ 75742.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49906000 62.9544 -66.8384 -74.4725 -66.8384 149.308 245.485 -74.4725 245.485 38.5687 GPRESSURE: 49906000 204.712 -116.982 -120.092 -263.651 46.1555 140.631 -172.815 165.207 55.2713 PRESSAVG: 49906000 22.0289 27.8876 -10.5914 27.8876 -30.792 14.3868 -10.5914 14.3868 20.498 GPRESSAVG: 49906000 22.7239 26.6338 -11.141 28.6456 -32.0017 14.8248 -8.47875 11.9931 20.3835 TIMING: 49906000 CPU: 75740.4, 0.00845754/step Wall: 75740.4, 0.00845754/step, 0.220836 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49906000 1845.0511 10400.7481 6897.0262 74.0226 -67544.8723 -607.9721 0.0000 0.0000 21994.5972 -26941.3992 310.8168 -48935.9965 -26770.5101 310.9334 83.6102 102.0461 312592.4127 3.9117 3.7019 PRESSURE: 49906500 116.358 -317.776 -229.194 -317.776 -121.32 31.8984 -229.194 31.8984 377.998 GPRESSURE: 49906500 137.894 -291.847 -330.764 -451.889 62.5226 184.886 -229.615 -97.5564 257.468 PRESSAVG: 49906500 2.98336 30.3013 12.6241 30.3013 -36.9929 -26.9194 12.6241 -26.9194 35.4791 GPRESSAVG: 49906500 1.94301 31.4119 13.973 28.9412 -36.3248 -27.0723 10.7493 -26.9128 36.6614 TIMING: 49906500 CPU: 75744.6, 0.0083611/step Wall: 75744.6, 0.0083611/step, 0.217156 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49906500 1878.4030 10188.9889 6824.0165 88.2877 -67625.3869 -592.1384 0.0000 0.0000 22005.9760 -27231.8531 310.9776 -49237.8291 -27062.1232 310.5894 124.3458 152.6282 311336.0769 0.4899 0.7598 PRESSURE: 49907000 -299.947 -433.607 13.3814 -433.607 -462.941 53.5813 13.3814 53.5813 397.159 GPRESSURE: 49907000 -243.659 -243.954 -15.2334 -444.026 -435.132 149.989 224.996 70.2885 361.92 PRESSAVG: 49907000 -43.768 -7.926 -25.8303 -7.926 30.8811 17.1992 -25.8303 17.1992 15.7775 GPRESSAVG: 49907000 -43.2162 -8.58399 -27.2534 -5.94391 30.2477 17.9271 -27.9648 17.97 15.8781 TIMING: 49907000 CPU: 75748.7, 0.00837243/step Wall: 75748.7, 0.00837244/step, 0.216288 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49907000 1932.0964 10334.2366 6944.4220 79.1641 -67709.7869 -659.2375 0.0000 0.0000 21883.8342 -27195.2710 309.2515 -49079.1052 -27032.7742 310.5790 -121.9097 -105.6236 310326.2771 0.9635 0.9699 PRESSURE: 49907500 -228.494 26.8053 67.8075 26.8053 -463.948 -3.4865 67.8075 -3.4865 -453.345 GPRESSURE: 49907500 -348.921 110.753 -85.8976 115.826 -367.003 76.7204 -40.2149 -209.759 -342.895 PRESSAVG: 49907500 -16.1341 53.3654 4.43966 53.3654 3.12345 -14.8281 4.43966 -14.8281 7.17469 GPRESSAVG: 49907500 -17.7768 54.9051 3.65475 51.3352 4.62863 -16.4182 3.80939 -15.206 6.39824 TIMING: 49907500 CPU: 75752.9, 0.00839523/step Wall: 75752.9, 0.00839523/step, 0.215711 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49907500 1866.8133 10138.6797 6871.8783 84.1671 -67461.7656 -868.8929 0.0000 0.0000 21821.5152 -27547.6049 308.3708 -49369.1201 -27373.1217 309.3230 -381.9291 -352.9395 311468.0005 -1.9453 -2.2500 LDB: ============= START OF LOAD BALANCING ============== 75755.2 LDB: ============== END OF LOAD BALANCING =============== 75755.2 LDB: =============== DONE WITH MIGRATION ================ 75755.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75755.5 LDB: Largest compute 131 load 0.036476 is 12.2% of average load 0.298400 LDB: Average compute 0.010215 is 3.4% of average load 0.298400 LDB: TIME 75755.5 LOAD: AVG 0.2984 MAX 0.323767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75755.5 LOAD: AVG 0.2984 MAX 0.323767 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75755.5 LOAD: AVG 0.2984 MAX 0.314667 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75755.5 LDB: =============== DONE WITH MIGRATION ================ 75755.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49908000 -210.182 -149.32 -168.263 -149.32 -288.538 -99.4411 -168.263 -99.4411 263.86 GPRESSURE: 49908000 -118.895 -226.224 -155.162 -31.6803 -287.845 68.9434 -25.8015 -285.444 290.019 PRESSAVG: 49908000 -55.2562 8.14555 -38.9066 8.14555 41.615 -55.5006 -38.9066 -55.5006 -2.35934 GPRESSAVG: 49908000 -55.0895 8.26726 -41.6169 9.25561 40.2081 -56.3123 -37.1299 -56.254 -0.438824 TIMING: 49908000 CPU: 75757.1, 0.00840435/step Wall: 75757.1, 0.00840434/step, 0.214778 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49908000 1844.3323 10324.7292 6895.2185 74.4158 -67644.4364 -794.5047 0.0000 0.0000 21906.5023 -27393.7430 309.5718 -49300.2453 -27209.9102 309.1214 -78.2865 -38.9068 311245.0146 -5.3335 -5.1068 PRESSURE: 49908500 -213.199 10.7454 178.116 10.7454 146.37 -83.2613 178.116 -83.2613 60.8963 GPRESSURE: 49908500 -244.905 -45.1305 -16.2414 21.5912 244.291 -136.598 69.408 -207.124 146.562 PRESSAVG: 49908500 -68.0577 -9.88201 -27.9825 -9.88201 42.2841 -40.5058 -27.9825 -40.5058 38.6833 GPRESSAVG: 49908500 -68.4314 -10.0829 -26.4391 -12.1157 41.4194 -38.8902 -28.6996 -38.2162 38.4719 TIMING: 49908500 CPU: 75761.3, 0.00841126/step Wall: 75761.3, 0.00841126/step, 0.213786 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49908500 1848.1130 10195.8425 6863.4768 90.6287 -67953.7119 -569.4629 0.0000 0.0000 21963.7170 -27561.3969 310.3804 -49525.1139 -27384.9634 308.4885 -1.9778 48.6493 311184.6270 4.3032 3.8200 PRESSURE: 49909000 491.416 37.0053 203.885 37.0053 261.73 -65.4776 203.885 -65.4776 -678.761 GPRESSURE: 49909000 444.805 107.296 217.372 -15.4085 358.489 -191.654 75.1065 -16.4544 -651.503 PRESSAVG: 49909000 58.3718 11.7445 -12.6812 11.7445 -29.2813 -39.8449 -12.6812 -39.8449 -6.45535 GPRESSAVG: 49909000 56.8987 11.2592 -14.3955 12.8458 -30.6732 -40.9365 -13.3165 -41.7571 -6.12162 TIMING: 49909000 CPU: 75765.6, 0.00843873/step Wall: 75765.6, 0.00843872/step, 0.213312 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49909000 1910.2144 10190.0072 6836.0688 86.0865 -67862.8731 -612.3521 0.0000 0.0000 21971.5363 -27481.3120 310.4909 -49452.8483 -27306.1013 309.5507 24.7947 50.5971 311174.2741 7.5451 6.7013 LDB: ============= START OF LOAD BALANCING ============== 75768.6 LDB: ============== END OF LOAD BALANCING =============== 75768.6 LDB: =============== DONE WITH MIGRATION ================ 75768.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75769 LDB: Largest compute 754 load 0.036532 is 12.3% of average load 0.297289 LDB: Average compute 0.010196 is 3.4% of average load 0.297289 LDB: TIME 75769 LOAD: AVG 0.297289 MAX 0.318411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75769 LOAD: AVG 0.297289 MAX 0.318411 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75769 LOAD: AVG 0.297289 MAX 0.3133 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75769 LDB: =============== DONE WITH MIGRATION ================ 75769 Info: useSync: 1 useProxySync: 0 PRESSURE: 49909500 -370.121 187.599 66.1909 187.599 -158.1 -61.5657 66.1909 -61.5657 109.795 GPRESSURE: 49909500 -418.781 193.202 12.1928 58.8152 -41.3608 71.6127 -118.791 117.254 43.814 PRESSAVG: 49909500 21.9688 48.8936 28.8297 48.8936 -42.2995 -66.8921 28.8297 -66.8921 -2.43665 GPRESSAVG: 49909500 24.8955 49.0868 28.673 47.8522 -42.6512 -66.3225 30.1138 -66.5245 -2.28662 TIMING: 49909500 CPU: 75769.8, 0.00843971/step Wall: 75769.8, 0.00843971/step, 0.212165 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49909500 1856.3729 10212.8071 6887.6689 73.0754 -67885.7276 -654.2204 0.0000 0.0000 21802.8500 -27707.1738 308.1071 -49510.0238 -27533.8024 308.5078 -139.4751 -138.7758 310210.0548 -7.5891 -6.6808 PRESSURE: 49910000 -655.289 -309.542 38.4104 -309.542 -852.223 425.125 38.4104 425.125 -736.915 GPRESSURE: 49910000 -663.029 -227.61 120.535 -326.007 -796.278 265.262 -13.2838 297.299 -648.51 PRESSAVG: 49910000 86.4518 39.5054 -24.5647 39.5054 -87.1405 8.27956 -24.5647 8.27956 6.5912 GPRESSAVG: 49910000 86.0118 41.0447 -25.2452 38.9751 -85.8464 8.97065 -26.0892 8.74874 7.65664 TIMING: 49910000 CPU: 75774, 0.00841994/step Wall: 75774, 0.00841994/step, 0.210498 hours remaining, 3852.597656 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: 49910000 1883.2439 10340.2565 6859.3402 75.6624 -67688.2172 -816.3788 0.0000 0.0000 21869.4882 -27476.6048 309.0488 -49346.0930 -27312.5950 307.8631 -748.1421 -702.6058 311833.6172 1.9675 2.6073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49910000 WRITING COORDINATES TO DCD FILE AT STEP 49910000 WRITING COORDINATES TO RESTART FILE AT STEP 49910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49910500 -288.12 -143.015 85.5346 -143.015 -321.201 327.993 85.5346 327.993 239.721 GPRESSURE: 49910500 -325.208 -100.303 96.6297 -156.691 -173.052 369.109 -67.533 258.505 203.864 PRESSAVG: 49910500 20.3813 26.6892 -41.1152 26.6892 -22.61 19.822 -41.1152 19.822 6.3932 GPRESSAVG: 49910500 22.4463 26.5484 -43.0746 24.5687 -22.0766 21.7225 -42.1633 18.9735 6.39232 TIMING: 49910500 CPU: 75778.2, 0.00848619/step Wall: 75778.2, 0.00848619/step, 0.210976 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49910500 1895.9987 10281.3855 6870.9731 84.2413 -67812.4806 -667.5138 0.0000 0.0000 22009.5061 -27337.8896 311.0274 -49347.3958 -27164.6936 310.3389 -123.2003 -98.1318 311970.8402 1.3882 2.2540 LDB: ============= START OF LOAD BALANCING ============== 75782.2 LDB: ============== END OF LOAD BALANCING =============== 75782.2 LDB: =============== DONE WITH MIGRATION ================ 75782.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75782.5 LDB: Largest compute 94 load 0.038607 is 13.0% of average load 0.297658 LDB: Average compute 0.010203 is 3.4% of average load 0.297658 LDB: TIME 75782.5 LOAD: AVG 0.297658 MAX 0.319421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75782.5 LOAD: AVG 0.297658 MAX 0.319421 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75782.5 LOAD: AVG 0.297658 MAX 0.313908 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75782.5 LDB: =============== DONE WITH MIGRATION ================ 75782.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49911000 322.19 474.116 -142.508 474.116 286.902 -28.3747 -142.508 -28.3747 214.861 GPRESSURE: 49911000 353.465 445.873 -106.802 503.751 284.872 82.2498 -7.79928 101.699 257.464 PRESSAVG: 49911000 5.55365 7.67089 -35.064 7.67089 63.26 29.9725 -35.064 29.9725 7.17527 GPRESSAVG: 49911000 6.24536 7.98647 -35.304 9.70528 63.2154 28.6703 -35.9055 32.1694 7.95274 TIMING: 49911000 CPU: 75782.5, 0.00842876/step Wall: 75782.5, 0.00842876/step, 0.208378 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49911000 1825.2999 10263.2886 6917.2224 79.4414 -68010.8261 -408.4698 0.0000 0.0000 21980.6494 -27353.3941 310.6197 -49334.0435 -27178.2994 309.9093 274.6511 298.6002 311789.0906 25.3296 25.8045 PRESSURE: 49911500 -167.881 -108.514 602.326 -108.514 53.4167 -7.39146 602.326 -7.39146 -62.3037 GPRESSURE: 49911500 -205.691 -162.295 536.764 242.907 3.60879 -41.1322 465.798 -43.7957 124.368 PRESSAVG: 49911500 9.38945 38.1062 -26.4568 38.1062 32.5358 7.07191 -26.4568 7.07191 -1.1788 GPRESSAVG: 49911500 7.75406 36.7676 -24.2072 37.389 34.7442 7.2177 -26.6051 7.93718 -0.657061 TIMING: 49911500 CPU: 75786.6, 0.00836555/step Wall: 75786.6, 0.00836555/step, 0.205653 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49911500 1854.8953 10275.1611 6860.2790 88.1145 -67625.4065 -612.1979 0.0000 0.0000 22054.5714 -27104.5831 311.6643 -49159.1545 -26930.1760 310.2235 -58.9227 -25.9048 312438.7266 13.5821 13.9471 PRESSURE: 49912000 3.87401 82.8964 -131.845 82.8964 -249.026 167.89 -131.845 167.89 -597.468 GPRESSURE: 49912000 -66.4383 52.3712 -164.895 41.293 -255.722 -24.9334 -229.797 291.738 -559.637 PRESSAVG: 49912000 -40.3428 64.7399 -4.92628 64.7399 26.4476 40.9788 -4.92628 40.9788 14.5484 GPRESSAVG: 49912000 -40.1222 65.0807 -5.73561 62.5034 26.922 41.0416 -3.93061 39.3531 13.3967 TIMING: 49912000 CPU: 75790.8, 0.0084299/step Wall: 75790.8, 0.0084299/step, 0.206064 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49912000 1892.4702 10354.1931 6838.2565 80.0618 -67993.0149 -530.5578 0.0000 0.0000 22181.5302 -27177.0610 313.4584 -49358.5911 -26993.0657 310.6054 -280.8734 -293.9324 311028.5556 0.2178 0.0655 LDB: ============= START OF LOAD BALANCING ============== 75795.6 LDB: ============== END OF LOAD BALANCING =============== 75795.6 LDB: =============== DONE WITH MIGRATION ================ 75795.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75796 LDB: Largest compute 754 load 0.037292 is 12.6% of average load 0.296419 LDB: Average compute 0.010163 is 3.4% of average load 0.296419 LDB: TIME 75796 LOAD: AVG 0.296419 MAX 0.317747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75796 LOAD: AVG 0.296419 MAX 0.317747 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75796 LOAD: AVG 0.296419 MAX 0.312169 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75796 LDB: =============== DONE WITH MIGRATION ================ 75796 Info: useSync: 1 useProxySync: 0 PRESSURE: 49912500 -42.84 190.587 409.772 190.587 -366.454 245.566 409.772 245.566 -589.805 GPRESSURE: 49912500 -81.0986 236.789 386.555 114.101 -402.408 444.143 216.358 180.819 -513.578 PRESSAVG: 49912500 -0.496471 36.6083 -10.4011 36.6083 -13.1977 -26.2223 -10.4011 -26.2223 2.4933 GPRESSAVG: 49912500 -0.461516 36.4259 -10.3337 36.9159 -14.5389 -23.8603 -8.01339 -23.5897 2.06502 TIMING: 49912500 CPU: 75795.1, 0.00843335/step Wall: 75795.1, 0.00843335/step, 0.204977 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49912500 1830.3051 10394.5611 6896.3862 87.0228 -67570.4416 -626.8693 0.0000 0.0000 21962.9695 -27026.0661 310.3698 -48989.0356 -26852.8969 310.7753 -333.0329 -332.3615 312487.8019 -3.7336 -4.3118 PRESSURE: 49913000 792.329 117.258 21.7549 117.258 337.205 -38.4581 21.7549 -38.4581 -125.316 GPRESSURE: 49913000 874.621 114.359 33.6377 -14.6185 330.417 -109.884 24.0788 201.674 -173.859 PRESSAVG: 49913000 11.5558 85.9451 -16.7462 85.9451 -36.4974 -15.1034 -16.7462 -15.1034 -4.90245 GPRESSAVG: 49913000 9.49143 84.6384 -17.563 88.0497 -34.845 -14.4621 -15.6229 -15.596 -4.48328 TIMING: 49913000 CPU: 75799.3, 0.00838615/step Wall: 75799.3, 0.00838615/step, 0.202665 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49913000 1869.9502 10353.8549 6866.0507 82.7574 -67833.5687 -756.0230 0.0000 0.0000 22062.5155 -27354.4630 311.7765 -49416.9785 -27185.7012 309.9015 334.7394 343.7264 309765.7163 -9.9480 -9.9456 PRESSURE: 49913500 334.02 -27.0139 338.765 -27.0139 441.713 -129.841 338.765 -129.841 -6.28117 GPRESSURE: 49913500 361.38 163.053 299.146 -11.0848 465.187 -133.2 334.955 -350.748 -16.2234 PRESSAVG: 49913500 66.1069 30.2877 -17.9509 30.2877 -5.97736 27.8202 -17.9509 27.8202 18.2086 GPRESSAVG: 49913500 65.1872 32.0139 -17.3952 29.5947 -5.2117 27.9241 -19.5362 28.0279 18.4764 TIMING: 49913500 CPU: 75803.5, 0.00842886/step Wall: 75803.5, 0.00842886/step, 0.202527 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49913500 1799.1125 10507.8183 6860.4240 84.5184 -67892.0799 -538.5646 0.0000 0.0000 21990.1349 -27188.6362 310.7537 -49178.7712 -27012.8484 310.1239 256.4837 270.1148 310773.1291 26.1127 26.1506 LDB: ============= START OF LOAD BALANCING ============== 75809.1 LDB: ============== END OF LOAD BALANCING =============== 75809.1 LDB: =============== DONE WITH MIGRATION ================ 75809.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75809.4 LDB: Largest compute 132 load 0.036491 is 12.3% of average load 0.295744 LDB: Average compute 0.010154 is 3.4% of average load 0.295744 LDB: TIME 75809.4 LOAD: AVG 0.295744 MAX 0.319931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75809.4 LOAD: AVG 0.295744 MAX 0.319931 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75809.4 LOAD: AVG 0.295744 MAX 0.311626 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75809.4 LDB: =============== DONE WITH MIGRATION ================ 75809.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49914000 203.712 174.809 -127.867 174.809 -192.977 429.104 -127.867 429.104 37.6584 GPRESSURE: 49914000 99.9712 152.653 -110.435 403.642 -46.7966 465.362 -65.3135 407.739 39.4961 PRESSAVG: 49914000 -34.1435 6.73363 -24.1954 6.73363 4.76978 34.8766 -24.1954 34.8766 -36.989 GPRESSAVG: 49914000 -32.7001 7.05867 -24.8259 8.35694 4.81632 35.8156 -20.7982 35.7767 -36.1708 TIMING: 49914000 CPU: 75807.7, 0.00841376/step Wall: 75807.7, 0.00841376/step, 0.200995 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49914000 1889.8656 10378.1592 6849.2398 90.1360 -67573.6924 -538.2556 0.0000 0.0000 21992.8880 -26911.6593 310.7926 -48904.5473 -26745.1461 310.7584 16.1311 30.8902 312294.9221 -22.1209 -21.3515 PRESSURE: 49914500 -119.821 475.495 -185.142 475.495 98.3969 -178.858 -185.142 -178.858 62.0765 GPRESSURE: 49914500 -28.4455 417.319 -159.533 297.972 128.82 -51.5288 -102.017 1.4391 39.8043 PRESSAVG: 49914500 -32.2114 -7.14677 -41.1361 -7.14677 52.323 74.23 -41.1361 74.23 -11.185 GPRESSAVG: 49914500 -30.412 -6.37291 -40.2115 -8.09126 52.6877 72.5145 -41.0552 74.7471 -12.9852 TIMING: 49914500 CPU: 75811.9, 0.00834923/step Wall: 75811.9, 0.00834923/step, 0.198294 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49914500 1864.5313 10357.5773 6859.3776 92.3525 -67905.2799 -419.9417 0.0000 0.0000 22138.6447 -27012.7382 312.8524 -49151.3829 -26838.6701 311.4603 13.5508 46.7263 312350.9935 2.9756 3.0968 WRITING COORDINATES TO DCD FILE AT STEP 49915000 WRITING COORDINATES TO RESTART FILE AT STEP 49915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49915000 202.3 -184.094 34.7351 -184.094 -111.541 -204.715 34.7351 -204.715 -231.879 GPRESSURE: 49915000 83.1653 -38.1978 119.309 -75.0208 -37.4289 -0.300248 106.138 -131.459 -137.895 PRESSAVG: 49915000 32.1372 8.52411 -30.7728 8.52411 4.12872 -9.32284 -30.7728 -9.32284 4.00995 GPRESSAVG: 49915000 31.9419 9.56465 -31.2789 9.19198 5.72567 -6.41805 -31.5477 -11.4539 3.15653 TIMING: 49915000 CPU: 75816.1, 0.0084102/step Wall: 75816.1, 0.0084102/step, 0.198574 hours remaining, 3852.597656 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: 49915000 1937.2044 10363.8585 6863.0911 82.9291 -67750.1909 -731.3068 0.0000 0.0000 22181.1476 -27053.2668 313.4530 -49234.4145 -26879.5812 311.1451 -47.0398 -30.7194 309513.6425 13.4253 13.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49915000 PRESSURE: 49915500 -488.544 161.329 -300.298 161.329 -472.375 266.86 -300.298 266.86 -85.0197 GPRESSURE: 49915500 -398.407 56.6665 -153.567 135.805 -482.932 171.987 -217.344 220.235 -64.0939 PRESSAVG: 49915500 6.16856 -38.0786 24.3757 -38.0786 12.545 28.8886 24.3757 28.8886 -11.1258 GPRESSAVG: 49915500 6.21956 -36.922 24.6391 -38.4329 14.6554 29.2443 25.5576 27.5048 -8.73743 TIMING: 49915500 CPU: 75820.3, 0.00842195/step Wall: 75820.3, 0.00842195/step, 0.197682 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49915500 1903.7572 10342.5971 6913.1627 91.2930 -67427.3648 -953.5500 0.0000 0.0000 21915.6199 -27214.4849 309.7007 -49130.1048 -27039.3190 310.6487 -348.6461 -315.1443 310467.3914 2.5293 4.0458 LDB: ============= START OF LOAD BALANCING ============== 75822.5 LDB: ============== END OF LOAD BALANCING =============== 75822.5 LDB: =============== DONE WITH MIGRATION ================ 75822.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75822.9 LDB: Largest compute 2950 load 0.037270 is 12.5% of average load 0.298117 LDB: Average compute 0.010254 is 3.4% of average load 0.298117 LDB: TIME 75822.9 LOAD: AVG 0.298117 MAX 0.32256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75822.9 LOAD: AVG 0.298117 MAX 0.32256 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75822.9 LOAD: AVG 0.298117 MAX 0.313922 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75822.9 LDB: =============== DONE WITH MIGRATION ================ 75822.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49916000 -48.7696 -118.628 -83.7501 -118.628 239.238 184.741 -83.7501 184.741 -418.385 GPRESSURE: 49916000 -71.6904 -135.644 -154.234 -233.337 186.035 91.2415 -324.517 189.849 -276.087 PRESSAVG: 49916000 -30.3005 -16.9409 -19.1171 -16.9409 21.0552 54.9313 -19.1171 54.9313 9.12698 GPRESSAVG: 49916000 -31.356 -19.1393 -18.9566 -15.6727 18.9846 55.745 -19.4293 57.763 9.9001 TIMING: 49916000 CPU: 75824.5, 0.0084283/step Wall: 75824.5, 0.0084283/step, 0.19666 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49916000 1907.9487 10509.2031 6886.1437 97.6166 -67895.8063 -663.8921 0.0000 0.0000 21993.2453 -27165.5409 310.7977 -49158.7862 -26994.4855 310.7486 -75.9720 -53.9141 310834.1462 -0.0394 -0.8238 PRESSURE: 49916500 377.78 -395.686 -448.954 -395.686 34.4737 183.949 -448.954 183.949 -101.724 GPRESSURE: 49916500 445.518 -392.784 -497.885 -358.739 61.1691 250.718 -370.331 95.4309 -144.389 PRESSAVG: 49916500 -86.0129 -21.2511 -2.98257 -21.2511 34.3834 55.0572 -2.98257 55.0572 0.875122 GPRESSAVG: 49916500 -83.7508 -21.8359 -3.07809 -23.7113 34.8518 53.966 -3.23803 54.4151 -0.329701 TIMING: 49916500 CPU: 75828.7, 0.0083635/step Wall: 75828.7, 0.0083635/step, 0.193987 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49916500 1851.1375 10350.0922 6869.3768 66.1272 -67707.9706 -591.4598 0.0000 0.0000 21946.6209 -27216.0757 310.1388 -49162.6966 -27049.1099 310.3860 103.5099 120.7662 310570.5192 -16.9181 -16.4095 PRESSURE: 49917000 -696.745 83.1646 -215.841 83.1646 -22.2173 -6.52712 -215.841 -6.52712 36.7219 GPRESSURE: 49917000 -485.969 201.434 -147.603 309.277 -181.116 67.3961 -200.96 -142.573 71.5583 PRESSAVG: 49917000 28.4039 48.4639 -43.0924 48.4639 -65.9354 -12.6526 -43.0924 -12.6526 -21.4223 GPRESSAVG: 49917000 28.645 48.5555 -42.9458 47.4126 -65.4654 -12.3284 -42.3803 -13.8576 -18.6135 TIMING: 49917000 CPU: 75832.9, 0.00842101/step Wall: 75832.9, 0.00842101/step, 0.194151 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49917000 1854.9984 10357.8607 6860.4680 84.5645 -67766.8312 -540.8016 0.0000 0.0000 22042.6253 -27107.1159 311.4955 -49149.7412 -26939.8825 311.1551 -227.4136 -198.5088 310857.8201 -19.6513 -18.4780 LDB: ============= START OF LOAD BALANCING ============== 75835.9 LDB: ============== END OF LOAD BALANCING =============== 75835.9 LDB: =============== DONE WITH MIGRATION ================ 75835.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75836.3 LDB: Largest compute 2945 load 0.038615 is 13.0% of average load 0.298140 LDB: Average compute 0.010197 is 3.4% of average load 0.298140 LDB: TIME 75836.3 LOAD: AVG 0.29814 MAX 0.318994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75836.3 LOAD: AVG 0.29814 MAX 0.318994 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75836.3 LOAD: AVG 0.29814 MAX 0.314354 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75836.3 LDB: =============== DONE WITH MIGRATION ================ 75836.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49917500 -705.547 352.236 -119.538 352.236 -249.674 348.7 -119.538 348.7 -368.651 GPRESSURE: 49917500 -753.703 455.874 -115.409 486.563 -271.387 210.902 14.9484 262.232 -248.584 PRESSAVG: 49917500 45.811 -26.2666 23.7732 -26.2666 -54.1326 -14.9529 23.7732 -14.9529 -2.07585 GPRESSAVG: 49917500 47.3598 -23.402 24.9024 -25.1951 -55.4912 -15.5493 24.7207 -13.564 -2.30746 TIMING: 49917500 CPU: 75837.1, 0.00841007/step Wall: 75837.1, 0.00841007/step, 0.192731 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49917500 1908.0864 10414.8577 6890.5130 80.4570 -67634.2729 -690.8696 0.0000 0.0000 21950.2956 -27080.9328 310.1907 -49031.2284 -26912.1178 311.8557 -441.2909 -424.5578 311303.6603 -3.4658 -3.4796 PRESSURE: 49918000 81.1746 244.879 28.6887 244.879 -12.8281 -151.673 28.6887 -151.673 -580.204 GPRESSURE: 49918000 140.34 240.169 -53.2587 47.9973 -151.93 -291.936 -180.349 21.4884 -371.018 PRESSAVG: 49918000 19.3813 93.3992 -11.2065 93.3992 -14.9995 -8.2225 -11.2065 -8.2225 -14.7701 GPRESSAVG: 49918000 20.5118 94.8534 -7.04121 91.6707 -15.5924 -8.22201 -10.7776 -5.28085 -13.6147 TIMING: 49918000 CPU: 75841.3, 0.00843184/step Wall: 75841.3, 0.00843184/step, 0.192059 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49918000 1855.7438 10340.2800 6922.7984 88.4019 -67779.2246 -628.2437 0.0000 0.0000 22314.9123 -26885.3318 315.3433 -49200.2441 -26711.1764 311.8886 -170.6190 -127.5358 311361.5540 -3.4628 -2.8985 PRESSURE: 49918500 -329.791 -69.382 13.4619 -69.382 370.515 262.895 13.4619 262.895 485.019 GPRESSURE: 49918500 -185.455 -19.6712 -32.2453 -4.17397 343.56 147.378 57.8664 233.283 402.902 PRESSAVG: 49918500 66.5011 82.3768 -23.3981 82.3768 -69.5589 -8.43427 -23.3981 -8.43427 -5.81202 GPRESSAVG: 49918500 66.5136 83.3544 -24.5825 85.5397 -70.4553 -9.14673 -23.9837 -8.68448 -5.62455 TIMING: 49918500 CPU: 75845.5, 0.00844392/step Wall: 75845.5, 0.00844392/step, 0.191161 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49918500 1924.6361 10409.6892 6877.7294 79.3169 -67901.5835 -571.2498 0.0000 0.0000 22093.3077 -27088.1541 312.2117 -49181.4618 -26916.9506 312.1554 175.2477 187.0026 310158.2748 -2.9566 -3.1887 LDB: ============= START OF LOAD BALANCING ============== 75849.4 LDB: ============== END OF LOAD BALANCING =============== 75849.4 LDB: =============== DONE WITH MIGRATION ================ 75849.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75849.8 LDB: Largest compute 90 load 0.038438 is 12.8% of average load 0.299309 LDB: Average compute 0.010253 is 3.4% of average load 0.299309 LDB: TIME 75849.8 LOAD: AVG 0.299309 MAX 0.324708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75849.8 LOAD: AVG 0.299309 MAX 0.324708 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75849.8 LOAD: AVG 0.299309 MAX 0.315446 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75849.8 LDB: =============== DONE WITH MIGRATION ================ 75849.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49919000 -484.919 167.57 -161.457 167.57 -174.661 149.16 -161.457 149.16 -123.48 GPRESSURE: 49919000 -465.725 179.669 -165.33 390.065 -96.4641 135.18 -101.776 206.596 -193.353 PRESSAVG: 49919000 54.5171 88.9366 -72.9908 88.9366 6.25108 -3.28171 -72.9908 -3.28171 -5.37865 GPRESSAVG: 49919000 55.0913 89.9893 -71.2118 89.2192 8.16385 -0.590117 -72.6907 -3.34646 -7.37015 TIMING: 49919000 CPU: 75849.8, 0.00846556/step Wall: 75849.8, 0.00846556/step, 0.190475 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49919000 1908.7497 10296.5822 6846.1061 79.4749 -67650.6537 -853.3806 0.0000 0.0000 22094.7821 -27278.3392 312.2325 -49373.1213 -27096.7848 311.7263 -261.0199 -251.8476 310331.5782 18.4632 18.6283 PRESSURE: 49919500 -365.091 194.435 91.6996 194.435 367.56 331.695 91.6996 331.695 486.849 GPRESSURE: 49919500 -267.501 215.701 198.758 299.954 286.348 373.463 140.329 260.231 458.517 PRESSAVG: 49919500 42.0184 99.7814 -15.3654 99.7814 -25.0494 43.8558 -15.3654 43.8558 11.862 GPRESSAVG: 49919500 43.89 98.6715 -15.1835 98.5354 -25.579 41.4136 -18.2051 43.7009 12.4371 TIMING: 49919500 CPU: 75854, 0.00839599/step Wall: 75854, 0.00839599/step, 0.187744 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49919500 1873.3796 10393.2456 6861.7286 76.7833 -67752.0315 -531.0128 0.0000 0.0000 21994.5783 -27083.3288 310.8165 -49077.9071 -26909.2578 309.7056 163.1060 159.1213 311436.2238 9.6103 10.2494 WRITING COORDINATES TO DCD FILE AT STEP 49920000 WRITING COORDINATES TO RESTART FILE AT STEP 49920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49920000 -228.702 107.455 94.6956 107.455 23.2256 40.9595 94.6956 40.9595 116.677 GPRESSURE: 49920000 -87.0893 342.411 154.198 28.4477 -99.9151 79.059 256.368 -18.2252 149.338 PRESSAVG: 49920000 -5.65435 65.663 -60.3103 65.663 -36.1222 -4.0205 -60.3103 -4.0205 -8.62988 GPRESSAVG: 49920000 -6.5756 68.5411 -59.163 66.9675 -35.4617 -3.86168 -60.4572 -3.18933 -7.58323 TIMING: 49920000 CPU: 75858.2, 0.00841517/step Wall: 75858.2, 0.00841517/step, 0.187004 hours remaining, 3852.597656 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: 49920000 1874.8430 10419.3694 6870.3302 86.5399 -68045.2223 -613.4765 0.0000 0.0000 22097.6871 -27309.9292 312.2736 -49407.6163 -27136.4964 311.0781 -29.5996 -12.5553 310218.6559 -16.8022 -16.5402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49920000 LDB: ============= START OF LOAD BALANCING ============== 75862.9 LDB: ============== END OF LOAD BALANCING =============== 75862.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75862.9 LDB: ============= START OF LOAD BALANCING ============== 75863.3 LDB: Largest compute 754 load 0.038306 is 12.8% of average load 0.298940 LDB: Average compute 0.010248 is 3.4% of average load 0.298940 LDB: TIME 75863.3 LOAD: AVG 0.29894 MAX 0.324139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75863.3 LOAD: AVG 0.29894 MAX 0.324139 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75863.3 LOAD: AVG 0.29894 MAX 0.315276 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75863.3 LDB: =============== DONE WITH MIGRATION ================ 75863.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49920500 -77.6815 199.338 392.042 199.338 358.324 84.779 392.042 84.779 902.525 GPRESSURE: 49920500 9.32577 393.795 423.676 155.598 346.065 30.4409 447.493 153.74 843.112 PRESSAVG: 49920500 60.6652 65.5732 -16.5908 65.5732 13.1957 -25.809 -16.5908 -25.809 -17.0626 GPRESSAVG: 49920500 61.0262 65.1584 -14.997 62.7035 12.0339 -26.3402 -17.7255 -26.1014 -16.3382 TIMING: 49920500 CPU: 75862.4, 0.0084666/step Wall: 75862.4, 0.0084666/step, 0.186971 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49920500 1858.2739 10391.8694 6860.2791 80.0754 -67858.5873 -399.7019 0.0000 0.0000 22114.3439 -26953.4474 312.5090 -49067.7913 -26792.4351 311.4276 394.3890 399.5011 309296.2861 18.9328 18.9073 PRESSURE: 49921000 31.7901 -213.258 -124.388 -213.258 -156.687 254.345 -124.388 254.345 -204.182 GPRESSURE: 49921000 139.058 -263.209 -141.348 -272.566 -136.423 203.507 -164.348 160.998 -250.218 PRESSAVG: 49921000 9.41276 45.3243 34.1867 45.3243 -67.0681 -53.7094 34.1867 -53.7094 -11.9719 GPRESSAVG: 49921000 7.24115 45.9925 31.8649 44.2418 -66.709 -55.4625 34.153 -53.4093 -10.509 TIMING: 49921000 CPU: 75866.6, 0.00842653/step Wall: 75866.6, 0.00842654/step, 0.184916 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49921000 1908.0933 10325.3670 6872.7616 80.8982 -67592.8843 -705.7182 0.0000 0.0000 22153.7648 -26957.7176 313.0660 -49111.4824 -26775.0566 311.7818 -109.6930 -82.5277 310890.0411 -23.2091 -23.3256 PRESSURE: 49921500 225.666 216.742 246.967 216.742 589.953 -104.864 246.967 -104.864 356.034 GPRESSURE: 49921500 41.0741 238.781 69.638 170.815 936.173 -107.291 355.711 2.94205 217.005 PRESSAVG: 49921500 49.3952 61.3532 26.2157 61.3532 -49.0777 -15.2663 26.2157 -15.2663 -23.1765 GPRESSAVG: 49921500 49.5085 61.1167 25.7407 59.6963 -47.8609 -15.2936 25.4908 -14.5477 -24.4786 TIMING: 49921500 CPU: 75870.8, 0.00842389/step Wall: 75870.8, 0.00842389/step, 0.183688 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49921500 1815.7751 10350.0516 6878.9338 75.5282 -67495.3788 -921.8242 0.0000 0.0000 22090.9354 -27205.9788 312.1782 -49296.9143 -27018.0797 311.5273 390.5511 398.0839 311293.0853 -7.6197 -7.6103 LDB: ============= START OF LOAD BALANCING ============== 75876.4 LDB: ============== END OF LOAD BALANCING =============== 75876.4 LDB: =============== DONE WITH MIGRATION ================ 75876.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75876.7 LDB: Largest compute 754 load 0.039742 is 13.3% of average load 0.298282 LDB: Average compute 0.010199 is 3.4% of average load 0.298282 LDB: TIME 75876.7 LOAD: AVG 0.298282 MAX 0.322377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75876.7 LOAD: AVG 0.298282 MAX 0.322377 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75876.8 LOAD: AVG 0.298282 MAX 0.314534 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75876.8 LDB: =============== DONE WITH MIGRATION ================ 75876.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49922000 -810.45 79.2322 -192.542 79.2322 -807.397 -518.923 -192.542 -518.923 -87.4739 GPRESSURE: 49922000 -729.666 55.5281 -149.294 278.592 -619.971 -383.569 -261.531 -449.455 -252.681 PRESSAVG: 49922000 50.0966 30.7236 -2.09357 30.7236 -41.1807 -58.4091 -2.09357 -58.4091 -6.90984 GPRESSAVG: 49922000 49.4982 31.5497 -1.33137 30.4519 -42.8969 -60.788 -3.00725 -58.2248 -4.27414 TIMING: 49922000 CPU: 75875, 0.00842399/step Wall: 75875, 0.00842399/step, 0.18252 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49922000 1940.5097 10309.1974 6875.0572 92.1854 -67596.5477 -739.4396 0.0000 0.0000 22086.1825 -27032.8549 312.1110 -49119.0375 -26866.8012 311.0115 -568.4403 -534.1062 311104.1986 0.6687 0.7757 PRESSURE: 49922500 -394.957 313.879 147.929 313.879 -96.5308 -89.3482 147.929 -89.3482 29.3885 GPRESSURE: 49922500 -302.204 35.3952 79.7504 355.242 -166.01 15.9143 221.576 -150.802 -21.4721 PRESSAVG: 49922500 -4.52327 58.6644 3.31115 58.6644 56.7389 -10.9308 3.31115 -10.9308 -2.42813 GPRESSAVG: 49922500 -3.46664 58.3158 3.39999 57.4532 56.6838 -11.9246 3.25112 -12.7625 -2.55917 TIMING: 49922500 CPU: 75879.2, 0.00834723/step Wall: 75879.2, 0.00834723/step, 0.179697 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49922500 1838.4505 10331.8749 6858.8842 80.7502 -67516.0442 -880.0390 0.0000 0.0000 22004.2674 -27281.8561 310.9534 -49286.1235 -27099.9152 310.9294 -154.0332 -163.2288 310953.1980 16.5958 16.8860 PRESSURE: 49923000 -109.059 95.2279 -128.064 95.2279 -344.868 58.5347 -128.064 58.5347 -284.761 GPRESSURE: 49923000 -89.193 183.028 -232.154 194.652 -257.527 53.8992 -78.1816 -155.924 -340.646 PRESSAVG: 49923000 11.9236 10.7364 -6.72852 10.7364 2.7728 -30.3427 -6.72852 -30.3427 -35.2603 GPRESSAVG: 49923000 13 11.6976 -6.63553 11.2615 4.3899 -29.6341 -4.71827 -30.9243 -35.4178 TIMING: 49923000 CPU: 75883.4, 0.00837512/step Wall: 75883.4, 0.00837512/step, 0.179135 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49923000 1877.8110 10285.3739 6874.0917 80.7317 -67632.8919 -908.5383 0.0000 0.0000 21956.8012 -27466.6208 310.2826 -49423.4220 -27295.4401 310.3044 -246.2292 -229.1221 310582.9674 -6.8546 -6.0093 PRESSURE: 49923500 139.93 267.855 -541.329 267.855 -122.01 -26.5394 -541.329 -26.5394 -261.103 GPRESSURE: 49923500 207.599 258.853 -260.09 227.127 -220.501 146.049 -630.433 -112.707 -195.486 PRESSAVG: 49923500 73.6477 20.0451 -53.4769 20.0451 -8.14757 52.1437 -53.4769 52.1437 -24.9397 GPRESSAVG: 49923500 71.7375 20.8556 -53.4472 17.7332 -8.0161 51.3628 -54.6224 50.6436 -24.3688 TIMING: 49923500 CPU: 75887.6, 0.00845351/step Wall: 75887.6, 0.00845351/step, 0.179637 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49923500 1830.5031 10336.4728 6895.6502 78.7581 -67780.9492 -714.2690 0.0000 0.0000 21844.6047 -27509.2294 308.6971 -49353.8341 -27338.9940 309.6003 -81.0610 -69.4627 310321.3669 13.5201 13.1175 LDB: ============= START OF LOAD BALANCING ============== 75889.9 LDB: ============== END OF LOAD BALANCING =============== 75889.9 LDB: =============== DONE WITH MIGRATION ================ 75889.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75890.2 LDB: Largest compute 2951 load 0.039932 is 13.4% of average load 0.298320 LDB: Average compute 0.010229 is 3.4% of average load 0.298320 LDB: TIME 75890.2 LOAD: AVG 0.29832 MAX 0.328252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75890.2 LOAD: AVG 0.29832 MAX 0.328252 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75890.2 LOAD: AVG 0.29832 MAX 0.314489 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75890.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75890.2 PRESSURE: 49924000 212.728 13.1458 31.4757 13.1458 396.585 -106.583 31.4757 -106.583 -530.214 GPRESSURE: 49924000 282.911 -35.3537 52.2283 -117.129 365.269 -2.98792 -9.6113 -77.2039 -501.729 PRESSAVG: 49924000 54.6553 73.9194 -15.2955 73.9194 0.903641 -3.11386 -15.2955 -3.11386 16.6186 GPRESSAVG: 49924000 54.4788 74.1799 -17.0656 72.7397 0.300415 -1.67456 -14.9396 -2.57407 15.5428 TIMING: 49924000 CPU: 75891.8, 0.00842542/step Wall: 75891.8, 0.00842542/step, 0.17787 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49924000 1849.9949 10350.8133 6856.1221 73.5304 -67986.9966 -607.5019 0.0000 0.0000 21991.0933 -27472.9445 310.7672 -49464.0378 -27306.0326 309.8912 26.3665 48.8169 309420.8631 24.0592 23.4407 PRESSURE: 49924500 -916.396 42.3658 290.911 42.3658 -267.912 -61.2643 290.911 -61.2643 -268.212 GPRESSURE: 49924500 -887.882 143.387 114.836 -31.899 -285.934 58.7917 4.35738 -57.3934 -158.851 PRESSAVG: 49924500 8.26449 34.2355 -66.8675 34.2355 29.4381 -30.1277 -66.8675 -30.1277 -6.54581 GPRESSAVG: 49924500 6.98876 34.9571 -66.5847 34.3363 30.0075 -30.1107 -67.9132 -31.1833 -7.39557 TIMING: 49924500 CPU: 75896, 0.00838806/step Wall: 75896, 0.00838806/step, 0.175916 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49924500 1831.0982 10360.4930 6858.6479 91.0777 -67822.4705 -793.7280 0.0000 0.0000 21898.6072 -27576.2745 309.4603 -49474.8817 -27407.7542 308.4189 -484.1732 -444.2227 308936.2123 10.3856 9.8669 WRITING COORDINATES TO DCD FILE AT STEP 49925000 WRITING COORDINATES TO RESTART FILE AT STEP 49925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49925000 215.131 81.7906 -260.044 81.7906 351.301 -333.926 -260.044 -333.926 325.088 GPRESSURE: 49925000 195.517 166.696 -276.121 48.0616 351.503 -312.771 -475.423 -177.19 346.982 PRESSAVG: 49925000 10.5144 31.5229 65.2729 31.5229 64.9886 6.35642 65.2729 6.35642 20.4293 GPRESSAVG: 49925000 7.67165 33.3766 63.1361 29.6791 65.6687 5.42684 67.518 7.57902 18.9328 TIMING: 49925000 CPU: 75900.2, 0.00836971/step Wall: 75900.2, 0.00836971/step, 0.174369 hours remaining, 3852.597656 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: 49925000 1833.8350 10198.4690 6911.4386 93.6927 -67779.8816 -544.5995 0.0000 0.0000 21914.1534 -27372.8923 309.6800 -49287.0458 -27196.5300 309.9387 297.1730 298.0009 309091.7970 31.9774 30.7577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49925000 LDB: ============= START OF LOAD BALANCING ============== 75903.3 LDB: ============== END OF LOAD BALANCING =============== 75903.3 LDB: =============== DONE WITH MIGRATION ================ 75903.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75903.6 LDB: Largest compute 754 load 0.039302 is 13.2% of average load 0.297725 LDB: Average compute 0.010223 is 3.4% of average load 0.297725 LDB: TIME 75903.6 LOAD: AVG 0.297725 MAX 0.321792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75903.6 LOAD: AVG 0.297725 MAX 0.321792 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75903.6 LOAD: AVG 0.297725 MAX 0.314043 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75903.6 LDB: =============== DONE WITH MIGRATION ================ 75903.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49925500 -47.4605 144.965 -26.312 144.965 -81.1217 275.261 -26.312 275.261 612.693 GPRESSURE: 49925500 65.9822 170.987 28.4209 223.097 -193.817 206.215 -155.591 72.0296 642.649 PRESSAVG: 49925500 -42.9322 31.9986 -81.443 31.9986 126.73 -18.9043 -81.443 -18.9043 6.67506 GPRESSAVG: 49925500 -41.7943 30.7014 -80.7888 32.0241 127.01 -19.7911 -83.8432 -18.2486 5.91863 TIMING: 49925500 CPU: 75904.4, 0.00841246/step Wall: 75904.4, 0.00841246/step, 0.174091 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49925500 1918.0160 10231.8464 6905.2351 73.4337 -67664.4868 -633.8928 0.0000 0.0000 22122.1514 -27047.6969 312.6193 -49169.8483 -26871.4224 310.3243 161.3704 171.6049 309658.9114 30.1578 30.3780 PRESSURE: 49926000 -417.02 143.747 113.279 143.747 -237.859 -338.586 113.279 -338.586 20.7104 GPRESSURE: 49926000 -549.389 276.495 160.222 124.927 52.7982 -323.307 171.435 -250.444 -118.771 PRESSAVG: 49926000 -42.8598 11.9595 -32.3822 11.9595 44.1672 -0.117707 -32.3822 -0.117707 -14.826 GPRESSAVG: 49926000 -43.3688 12.1834 -32.3228 12.2102 44.8956 1.11914 -32.385 -0.556178 -14.9764 TIMING: 49926000 CPU: 75908.6, 0.00842864/step Wall: 75908.6, 0.00842864/step, 0.173255 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49926000 1882.5203 10300.1597 6900.9239 81.2320 -67625.4770 -550.7971 0.0000 0.0000 22099.5454 -26911.8929 312.2998 -49011.4383 -26734.5812 311.8246 -211.3893 -205.1205 311991.7912 -4.5062 -4.4832 PRESSURE: 49926500 0.860284 -76.0957 -86.3117 -76.0957 95.4934 -109.527 -86.3117 -109.527 -92.2356 GPRESSURE: 49926500 139.909 -138.691 85.1377 74.9566 -1.564 -226.41 -101.09 -124.556 11.5543 PRESSAVG: 49926500 48.9153 15.0849 -46.4958 15.0849 -46.259 5.08756 -46.4958 5.08756 32.6365 GPRESSAVG: 49926500 48.6837 12.766 -47.9627 13.7066 -46.3643 4.66718 -45.944 4.2772 34.2318 TIMING: 49926500 CPU: 75912.8, 0.00839354/step Wall: 75912.8, 0.00839354/step, 0.171368 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49926500 1904.0813 10315.5397 6895.1287 76.5801 -67681.2453 -748.9953 0.0000 0.0000 21915.4336 -27323.4772 309.6981 -49238.9108 -27152.6745 309.4427 1.3727 49.9665 310035.7582 11.7643 12.1837 LDB: ============= START OF LOAD BALANCING ============== 75916.7 LDB: ============== END OF LOAD BALANCING =============== 75916.7 LDB: =============== DONE WITH MIGRATION ================ 75916.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75917.1 LDB: Largest compute 754 load 0.041632 is 14.0% of average load 0.298031 LDB: Average compute 0.010244 is 3.4% of average load 0.298031 LDB: TIME 75917.1 LOAD: AVG 0.298031 MAX 0.320208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75917.1 LOAD: AVG 0.298031 MAX 0.320208 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75917.1 LOAD: AVG 0.298031 MAX 0.313925 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75917.1 LDB: =============== DONE WITH MIGRATION ================ 75917.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49927000 120.142 462.26 8.10341 462.26 -36.4481 33.3744 8.10341 33.3744 436.394 GPRESSURE: 49927000 249.037 528.682 62.8115 311.252 40.4379 96.4092 23.521 157.877 255.45 PRESSAVG: 49927000 34.2933 70.844 -15.8094 70.844 57.1884 -18.5183 -15.8094 -18.5183 -10.5625 GPRESSAVG: 49927000 31.7252 71.8106 -14.884 69.8187 57.8335 -14.858 -17.5837 -20.4509 -11.0082 TIMING: 49927000 CPU: 75917.1, 0.0084875/step Wall: 75917.1, 0.0084875/step, 0.172108 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49927000 1924.5590 10367.6589 6904.4897 76.7256 -67911.7672 -624.8948 0.0000 0.0000 21812.2923 -27450.9365 308.2405 -49263.2288 -27272.8705 310.0747 173.3628 181.6417 310955.4763 26.9731 26.1835 PRESSURE: 49927500 -244.375 224.64 318.821 224.64 4.33553 -173.451 318.821 -173.451 -404.377 GPRESSURE: 49927500 -194.154 180.485 348.152 133.233 -15.5817 139.184 130.178 -81.4057 -383.274 PRESSAVG: 49927500 -5.93509 87.7001 -38.0362 87.7001 -2.48104 0.822979 -38.0362 0.822979 -7.39649 GPRESSAVG: 49927500 -5.89009 87.1348 -37.7882 87.3046 -3.57922 0.903186 -37.7413 1.38843 -8.07408 TIMING: 49927500 CPU: 75921.3, 0.00844539/step Wall: 75921.3, 0.00844539/step, 0.170081 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49927500 1910.8717 10283.5312 6888.2158 83.5167 -67936.7961 -620.3062 0.0000 0.0000 21844.5577 -27546.4091 308.6965 -49390.9668 -27366.2737 309.1020 -214.8054 -197.6698 309746.3645 -5.2709 -5.8478 PRESSURE: 49928000 799.975 -259.422 131.566 -259.422 -334.75 40.5875 131.566 40.5875 -44.9696 GPRESSURE: 49928000 721.537 -227.109 152.991 -146.182 -209.895 -18.3911 21.6634 187.711 -60.4598 PRESSAVG: 49928000 -0.271155 55.4713 23.3609 55.4713 -43.784 -10.5079 23.3609 -10.5079 20.1426 GPRESSAVG: 49928000 -1.06885 52.1978 22.865 54.7888 -43.3066 -10.9173 23.7828 -12.8765 19.7852 TIMING: 49928000 CPU: 75925.5, 0.00840886/step Wall: 75925.5, 0.00840886/step, 0.168177 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49928000 1906.0894 10329.5318 6874.5215 77.0979 -67703.9027 -607.6970 0.0000 0.0000 21994.2187 -27130.1406 310.8114 -49124.3593 -26963.0538 309.9348 140.0852 150.3942 310462.3800 -7.9709 -8.1967 LDB: ============= START OF LOAD BALANCING ============== 75930.3 LDB: ============== END OF LOAD BALANCING =============== 75930.3 LDB: =============== DONE WITH MIGRATION ================ 75930.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75930.6 LDB: Largest compute 754 load 0.042939 is 14.5% of average load 0.296863 LDB: Average compute 0.010191 is 3.4% of average load 0.296863 LDB: TIME 75930.6 LOAD: AVG 0.296863 MAX 0.318445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75930.6 LOAD: AVG 0.296863 MAX 0.318445 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75930.6 LOAD: AVG 0.296863 MAX 0.312735 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75930.6 LDB: =============== DONE WITH MIGRATION ================ 75930.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49928500 137.647 199.925 -155.257 199.925 654.897 259.267 -155.257 259.267 242.325 GPRESSURE: 49928500 227.263 187.354 -196.809 253.85 667.423 257.513 -413.78 51.933 159.184 PRESSAVG: 49928500 42.8378 86.3666 -10.0665 86.3666 -61.9423 -15.6731 -10.0665 -15.6731 2.62296 GPRESSAVG: 49928500 43.6332 86.364 -10.8143 84.2936 -61.4474 -16.8525 -8.57564 -13.7432 2.50176 TIMING: 49928500 CPU: 75929.7, 0.00845824/step Wall: 75929.7, 0.00845824/step, 0.16799 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49928500 1849.6126 10278.8890 6895.7824 77.2996 -67796.3730 -672.9417 0.0000 0.0000 21844.7281 -27523.0031 308.6989 -49367.7311 -27355.6545 309.1867 344.9563 351.2902 310699.3495 -5.4939 -5.1042 PRESSURE: 49929000 -23.5633 37.5469 -436.707 37.5469 292.368 -283.082 -436.707 -283.082 -118.455 GPRESSURE: 49929000 131.789 86.9714 -576.958 -77.5752 219.91 -453.774 -404.892 -105.176 -122.773 PRESSAVG: 49929000 3.48304 85.1082 -74.5911 85.1082 -2.99682 53.8052 -74.5911 53.8052 -22.5355 GPRESSAVG: 49929000 1.96347 84.926 -73.0921 85.542 -4.01485 53.4849 -74.8475 56.2151 -21.1943 TIMING: 49929000 CPU: 75933.9, 0.00842546/step Wall: 75933.9, 0.00842546/step, 0.166169 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49929000 1861.9990 10254.3694 6875.5431 71.4821 -67684.4385 -606.3144 0.0000 0.0000 21890.1334 -27337.2259 309.3405 -49227.3593 -27163.9844 309.1803 50.1167 76.3087 311204.1789 -7.3498 -7.7486 PRESSURE: 49929500 205.292 -16.8935 -81.5484 -16.8935 -157.687 250.863 -81.5484 250.863 268.5 GPRESSURE: 49929500 149.688 -38.1571 -73.5524 -212.034 31.4508 370.537 -63.1354 221.766 205.356 PRESSAVG: 49929500 20.1681 64.7848 -0.564745 64.7848 -18.8508 1.84955 -0.564745 1.84955 5.07307 GPRESSAVG: 49929500 18.1046 64.523 -1.03152 64.7889 -16.618 0.402799 -2.54377 2.00393 4.19267 TIMING: 49929500 CPU: 75938.1, 0.00839285/step Wall: 75938.1, 0.00839285/step, 0.16436 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49929500 1908.5857 10345.8765 6881.3246 84.8537 -67776.3459 -813.1409 0.0000 0.0000 21939.7068 -27429.1395 310.0411 -49368.8463 -27261.4774 309.5721 105.3682 128.8316 310062.5103 2.1301 1.8931 LDB: ============= START OF LOAD BALANCING ============== 75943.7 LDB: ============== END OF LOAD BALANCING =============== 75943.7 LDB: =============== DONE WITH MIGRATION ================ 75943.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75944.1 LDB: Largest compute 754 load 0.041511 is 13.8% of average load 0.299934 LDB: Average compute 0.010279 is 3.4% of average load 0.299934 LDB: TIME 75944.1 LOAD: AVG 0.299934 MAX 0.321652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75944.1 LOAD: AVG 0.299934 MAX 0.321652 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75944.1 LOAD: AVG 0.299934 MAX 0.316323 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75944.1 LDB: =============== DONE WITH MIGRATION ================ 75944.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49930000 WRITING COORDINATES TO RESTART FILE AT STEP 49930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49930000 361.295 137.96 386.663 137.96 105.539 49.4 386.663 49.4 383.783 GPRESSURE: 49930000 318.345 -11.584 311.869 215.38 259.571 -97.9195 385.008 5.06832 331.034 PRESSAVG: 49930000 61.1845 33.9498 -13.1957 33.9498 -74.5068 -33.692 -13.1957 -33.692 6.14576 GPRESSAVG: 49930000 62.6205 34.9524 -13.2506 34.2103 -74.433 -33.3559 -12.2242 -34.8272 5.90093 TIMING: 49930000 CPU: 75942.4, 0.00845083/step Wall: 75942.4, 0.00845083/step, 0.164322 hours remaining, 3852.597656 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: 49930000 1883.3037 10356.2894 6851.0386 77.3424 -67747.1782 -763.4545 0.0000 0.0000 21949.8063 -27392.8522 310.1838 -49342.6586 -27213.3682 310.1276 283.5393 302.9835 308304.5828 -2.3922 -1.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49930000 PRESSURE: 49930500 100.315 269.92 213.471 269.92 897.757 412.77 213.471 412.77 466.456 GPRESSURE: 49930500 102.877 292.929 239.329 -48.5961 787.619 284.344 303.056 295.93 593.311 PRESSAVG: 49930500 13.5707 40.4406 49.1753 40.4406 -1.29586 -43.2872 49.1753 -43.2872 3.61805 GPRESSAVG: 49930500 15.1047 42.1012 49.0677 40.8205 -2.68735 -42.0323 51.0651 -41.5624 4.04663 TIMING: 49930500 CPU: 75946.6, 0.00842876/step Wall: 75946.6, 0.00842876/step, 0.162722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49930500 1864.2208 10285.8838 6895.2896 73.5433 -67857.4860 -711.2212 0.0000 0.0000 22000.6205 -27449.1493 310.9019 -49449.7698 -27279.5349 309.3335 488.1760 494.6023 309900.9471 5.2976 5.4880 PRESSURE: 49931000 563.618 -552.253 -170.021 -552.253 472.533 -371.452 -170.021 -371.452 684.802 GPRESSURE: 49931000 630.513 -399.739 -91.1077 -522.76 556.804 -304.847 77.4466 -455.412 612.984 PRESSAVG: 49931000 -23.744 -20.4129 16.9068 -20.4129 40.2369 9.11267 16.9068 9.11267 12.5595 GPRESSAVG: 49931000 -24.6283 -22.8855 15.3736 -20.4301 40.6416 8.56911 16.9103 7.6484 13.5996 TIMING: 49931000 CPU: 75950.8, 0.00853411/step Wall: 75950.8, 0.0085341/step, 0.16357 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49931000 1804.5566 10417.0048 6852.5973 95.7108 -67837.8483 -561.7542 0.0000 0.0000 21908.9600 -27320.7730 309.6066 -49229.7331 -27145.5501 309.4956 573.6512 600.1001 308910.7441 9.6841 9.8709 PRESSURE: 49931500 192.595 -158.924 185.42 -158.924 -41.2495 -94.0609 185.42 -94.0609 -216.262 GPRESSURE: 49931500 261.118 -6.61687 83.0015 -205.78 -36.273 -108.258 66.5189 -317.191 -185.784 PRESSAVG: 49931500 58.4984 53.2997 16.3107 53.2997 5.03546 -13.5902 16.3107 -13.5902 31.1881 GPRESSAVG: 49931500 57.5111 52.4996 17.5693 52.9205 5.80398 -13.6936 15.4364 -12.821 31.7888 TIMING: 49931500 CPU: 75955.1, 0.00850371/step Wall: 75955.1, 0.00850371/step, 0.161807 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49931500 1915.6831 10257.5780 6902.7927 93.3552 -67865.8007 -611.2357 0.0000 0.0000 21997.1073 -27310.5201 310.8522 -49307.6274 -27128.5482 310.5802 -21.6386 13.0203 311158.4303 31.5740 31.7013 LDB: ============= START OF LOAD BALANCING ============== 75957.3 LDB: ============== END OF LOAD BALANCING =============== 75957.3 LDB: =============== DONE WITH MIGRATION ================ 75957.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75957.7 LDB: Largest compute 754 load 0.038778 is 13.0% of average load 0.298323 LDB: Average compute 0.010220 is 3.4% of average load 0.298323 LDB: TIME 75957.7 LOAD: AVG 0.298323 MAX 0.320287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75957.7 LOAD: AVG 0.298323 MAX 0.320287 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75957.7 LOAD: AVG 0.298323 MAX 0.314104 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75957.7 LDB: =============== DONE WITH MIGRATION ================ 75957.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49932000 183.708 204.931 -4.56677 204.931 -366.803 -388.716 -4.56677 -388.716 -90.2579 GPRESSURE: 49932000 60.0648 389.759 69.2012 372.799 -159.12 -378.227 73.5764 -219.135 -89.8625 PRESSAVG: 49932000 17.9911 19.1869 40.6421 19.1869 -61.8253 -8.69109 40.6421 -8.69109 10.6364 GPRESSAVG: 49932000 16.6455 17.4865 40.1884 20.0145 -61.8762 -9.29511 39.4559 -8.24169 9.46996 TIMING: 49932000 CPU: 75959.3, 0.00843448/step Wall: 75959.3, 0.00843448/step, 0.159318 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49932000 1921.4584 10343.7577 6893.6166 85.7024 -67832.9884 -615.9509 0.0000 0.0000 21778.7904 -27425.6139 307.7671 -49204.4043 -27262.5374 309.8724 -91.1179 -62.9727 310044.1600 -11.0659 -11.9203 PRESSURE: 49932500 287.485 -43.6515 75.9652 -43.6515 -278.53 331.196 75.9652 331.196 -220.328 GPRESSURE: 49932500 251.477 26.8785 11.3806 -96.0956 -234.487 315.079 84.9477 243.086 -173.981 PRESSAVG: 49932500 42.673 51.5246 28.1428 51.5246 0.0225701 -58.0216 28.1428 -58.0216 -12.814 GPRESSAVG: 49932500 42.8317 52.2153 28.7107 51.9281 0.0471332 -57.0007 26.3561 -58.5255 -12.9408 TIMING: 49932500 CPU: 75963.5, 0.00841102/step Wall: 75963.5, 0.00841102/step, 0.157707 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49932500 1850.6933 10290.9798 6846.8551 71.7665 -67601.9041 -764.4319 0.0000 0.0000 22032.7543 -27273.2871 311.3560 -49306.0413 -27103.3909 310.5123 -70.4577 -52.3307 310612.9166 9.9605 9.9793 PRESSURE: 49933000 -445.819 -158.126 611.405 -158.126 55.7434 187.791 611.405 187.791 -521.032 GPRESSURE: 49933000 -288.378 -241.445 763.319 -100.712 -55.3271 -26.9113 429.318 -46.028 -531.904 PRESSAVG: 49933000 59.7246 38.8376 -46.8337 38.8376 0.512552 -36.0638 -46.8337 -36.0638 11.5028 GPRESSAVG: 49933000 60.5088 38.3149 -46.946 39.5814 -0.785449 -37.0794 -44.2134 -39.1397 12.5377 TIMING: 49933000 CPU: 75967.7, 0.00842278/step Wall: 75967.7, 0.00842278/step, 0.156757 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49933000 1915.5155 10295.2859 6864.0377 83.8080 -67785.9124 -727.4746 0.0000 0.0000 22041.5406 -27313.1993 311.4801 -49354.7398 -27144.8736 310.2351 -303.7026 -291.8697 309713.8880 23.9133 24.0870 LDB: ============= START OF LOAD BALANCING ============== 75970.8 LDB: ============== END OF LOAD BALANCING =============== 75970.8 LDB: =============== DONE WITH MIGRATION ================ 75970.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75971.1 LDB: Largest compute 754 load 0.039009 is 13.1% of average load 0.297514 LDB: Average compute 0.010214 is 3.4% of average load 0.297514 LDB: TIME 75971.1 LOAD: AVG 0.297514 MAX 0.319619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75971.1 LOAD: AVG 0.297514 MAX 0.319619 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75971.1 LOAD: AVG 0.297514 MAX 0.313828 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75971.2 LDB: =============== DONE WITH MIGRATION ================ 75971.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49933500 -196.8 67.7315 -113.144 67.7315 -28.5881 113.509 -113.144 113.509 -370.568 GPRESSURE: 49933500 -127.025 72.038 -123.619 244.517 22.7621 44.9726 68.2428 -232.029 -461.807 PRESSAVG: 49933500 57.8482 35.9888 -95.1414 35.9888 -0.488215 -6.26698 -95.1414 -6.26698 -3.63282 GPRESSAVG: 49933500 58.6505 37.907 -94.403 35.8277 -0.177295 -7.0995 -94.6009 -5.52825 -4.91224 TIMING: 49933500 CPU: 75972, 0.00846216/step Wall: 75972, 0.00846217/step, 0.156315 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49933500 1870.8269 10307.7116 6866.9530 84.8445 -67565.1621 -927.9231 0.0000 0.0000 21921.6460 -27441.1032 309.7858 -49362.7492 -27273.3995 309.8793 -198.6519 -188.6899 310462.8175 17.9091 17.8536 PRESSURE: 49934000 -145.586 215.131 77.4101 215.131 -175.921 -106.403 77.4101 -106.403 -689.642 GPRESSURE: 49934000 -221.297 192.633 -142.847 239.976 -294.797 -160.244 90.0673 -225.464 -443.89 PRESSAVG: 49934000 14.4056 44.1716 19.3862 44.1716 -38.1492 -8.1141 19.3862 -8.1141 -0.865497 GPRESSAVG: 49934000 14.0269 43.2572 19.5172 42.0984 -39.7271 -7.05904 16.8616 -10.0668 0.0548521 TIMING: 49934000 CPU: 75976.2, 0.0083921/step Wall: 75976.2, 0.0083921/step, 0.153855 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49934000 1878.3417 10377.7420 6860.1355 82.1665 -67897.9404 -629.8608 0.0000 0.0000 21856.0427 -27473.3728 308.8588 -49329.4155 -27309.4792 309.1945 -337.0497 -319.9946 310206.8097 -8.2030 -8.5485 PRESSURE: 49934500 -36.1448 345.777 -775.283 345.777 577.048 -406.414 -775.283 -406.414 133.717 GPRESSURE: 49934500 -28.6517 412.314 -482.277 176.654 603.079 -224.797 -768.214 -444.608 109.251 PRESSAVG: 49934500 -24.1601 53.5043 -13.6463 53.5043 8.64413 -15.4542 -13.6463 -15.4542 10.4351 GPRESSAVG: 49934500 -24.0462 52.3825 -13.8563 54.1437 10.7285 -15.3223 -12.8643 -17.6136 10.0182 TIMING: 49934500 CPU: 75980.4, 0.00840015/step Wall: 75980.4, 0.00840015/step, 0.152836 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49934500 1829.5011 10280.4671 6861.0956 76.1206 -67791.8782 -531.3312 0.0000 0.0000 21891.9929 -27384.0320 309.3668 -49276.0250 -27202.5280 309.6447 224.8733 227.8926 310898.1265 -1.6936 -1.0998 LDB: ============= START OF LOAD BALANCING ============== 75984.3 LDB: ============== END OF LOAD BALANCING =============== 75984.3 LDB: =============== DONE WITH MIGRATION ================ 75984.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75984.6 LDB: Largest compute 3203 load 0.039003 is 13.2% of average load 0.296051 LDB: Average compute 0.010197 is 3.4% of average load 0.296051 LDB: TIME 75984.6 LOAD: AVG 0.296051 MAX 0.326365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75984.6 LOAD: AVG 0.296051 MAX 0.326365 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75984.6 LOAD: AVG 0.296051 MAX 0.312151 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75984.6 LDB: =============== DONE WITH MIGRATION ================ 75984.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49935000 WRITING COORDINATES TO RESTART FILE AT STEP 49935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49935000 -80.9108 -287.345 71.9555 -287.345 449.546 -306.451 71.9555 -306.451 297.993 GPRESSURE: 49935000 -54.308 -132.039 165.987 81.6858 490.215 -480.129 -89.3508 -24.6345 234.097 PRESSAVG: 49935000 -49.7653 99.4612 -2.69943 99.4612 -15.4122 -66.1223 -2.69943 -66.1223 16.5058 GPRESSAVG: 49935000 -49.4393 98.9426 -2.96849 100.49 -15.8513 -67.7933 -3.81636 -64.3974 15.8472 TIMING: 49935000 CPU: 75984.6, 0.00849559/step Wall: 75984.6, 0.00849559/step, 0.153393 hours remaining, 3852.597656 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: 49935000 1845.0460 10375.5828 6878.5145 82.2417 -67592.7451 -656.9192 0.0000 0.0000 22060.7411 -27007.5383 311.7515 -49068.2794 -26839.3307 310.1634 222.2094 223.3349 310714.4038 -16.2239 -16.4811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49935000 PRESSURE: 49935500 -354.649 215.601 49.9487 215.601 -100.128 192.785 49.9487 192.785 212.444 GPRESSURE: 49935500 -296.146 124.717 49.115 515.367 18.1491 -74.4921 -120.773 224.832 151.398 PRESSAVG: 49935500 57.7569 46.487 -57.9675 46.487 57.4721 -50.8866 -57.9675 -50.8866 16.3965 GPRESSAVG: 49935500 57.6474 47.2246 -58.9729 47.8774 59.2694 -49.6226 -55.161 -50.9083 16.6943 TIMING: 49935500 CPU: 75988.8, 0.00842315/step Wall: 75988.8, 0.00842315/step, 0.150915 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49935500 1931.0737 10297.6400 6912.4167 89.2221 -67674.0933 -771.4309 0.0000 0.0000 22073.5342 -27141.6374 311.9323 -49215.1717 -26979.6728 311.4684 -80.7776 -42.1994 309826.9215 43.8752 44.5370 PRESSURE: 49936000 -55.2173 206.685 -86.6217 206.685 206.236 -223.099 -86.6217 -223.099 -239.816 GPRESSURE: 49936000 -53.9393 127.477 -51.6298 307.05 194.655 -167.165 -77.9001 -298.92 -170.8 PRESSAVG: 49936000 -43.5601 116.332 -76.6397 116.332 34.6286 23.137 -76.6397 23.137 -4.56473 GPRESSAVG: 49936000 -43.8673 116.562 -75.053 115.641 35.0421 21.6546 -77.1038 24.914 -4.08687 TIMING: 49936000 CPU: 75993, 0.00835772/step Wall: 75993, 0.00835772/step, 0.148582 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49936000 1882.7999 10370.2917 6858.1853 81.1720 -67646.0920 -893.8292 0.0000 0.0000 22050.7489 -27296.7234 311.6103 -49347.4723 -27124.6819 309.6624 -29.5992 -10.0281 310146.1096 -4.4988 -4.3040 LDB: ============= START OF LOAD BALANCING ============== 75997.8 LDB: ============== END OF LOAD BALANCING =============== 75997.8 LDB: =============== DONE WITH MIGRATION ================ 75997.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75998.1 LDB: Largest compute 454 load 0.037158 is 12.5% of average load 0.297369 LDB: Average compute 0.010225 is 3.4% of average load 0.297369 LDB: TIME 75998.1 LOAD: AVG 0.297369 MAX 0.323758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 75998.1 LOAD: AVG 0.297369 MAX 0.323758 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 75998.1 LOAD: AVG 0.297369 MAX 0.312943 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 75998.1 LDB: =============== DONE WITH MIGRATION ================ 75998.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49936500 300.847 339.816 -248.64 339.816 -106.104 -295.574 -248.64 -295.574 -77.1435 GPRESSURE: 49936500 239.755 370.578 -173.174 405.093 -2.17863 -349.68 -447.531 -98.9461 -70.7354 PRESSAVG: 49936500 65.0596 101.173 -22.0127 101.173 8.52509 -35.5514 -22.0127 -35.5514 17.0416 GPRESSAVG: 49936500 64.9398 97.3791 -23.8645 100.973 9.32768 -36.4963 -20.9777 -36.0362 15.5013 TIMING: 49936500 CPU: 75997.2, 0.008491/step Wall: 75997.2, 0.008491/step, 0.149772 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49936500 1865.2564 10290.0261 6889.8047 80.5914 -67537.1567 -891.7189 0.0000 0.0000 21932.1309 -27371.0660 309.9340 -49303.1969 -27200.1389 309.5061 39.2000 55.6138 310000.1647 30.2088 29.9229 PRESSURE: 49937000 -82.9866 37.3583 106.925 37.3583 50.1918 -213.16 106.925 -213.16 -216.415 GPRESSURE: 49937000 -4.18207 -147.007 -91.8375 -22.4701 124.407 -91.3723 1.32137 -153.746 -235.352 PRESSAVG: 49937000 -24.1213 5.69135 -0.891183 5.69135 -26.2406 2.58205 -0.891183 2.58205 -25.9537 GPRESSAVG: 49937000 -24.9983 6.42806 -0.444627 3.19794 -27.5045 4.21654 -0.565945 2.37713 -25.2654 TIMING: 49937000 CPU: 76001.4, 0.00835642/step Wall: 76001.4, 0.00835642/step, 0.146237 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49937000 1877.6916 10280.6349 6908.0714 81.0818 -67562.1950 -727.5839 0.0000 0.0000 21901.8819 -27240.4174 309.5066 -49142.2992 -27060.3813 309.2571 -83.0700 -38.3755 311420.7826 -25.4385 -25.9228 PRESSURE: 49937500 40.4105 -440.157 -126.175 -440.157 -230.406 -252.606 -126.175 -252.606 -420.548 GPRESSURE: 49937500 -3.25026 -423.05 -282.862 -346.973 -154.954 -414.216 -182.301 -168.251 -413.685 PRESSAVG: 49937500 -43.0183 -5.36315 -59.6759 -5.36315 50.4871 -74.5341 -59.6759 -74.5341 12.5135 GPRESSAVG: 49937500 -41.8677 -7.31626 -57.7911 -3.28435 50.6175 -75.4717 -61.1543 -77.312 11.2927 TIMING: 49937500 CPU: 76005.6, 0.00835315/step Wall: 76005.6, 0.00835315/step, 0.14502 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49937500 1892.2638 10385.0150 6905.9670 96.6515 -67532.5037 -822.8600 0.0000 0.0000 21998.2662 -27077.2000 310.8686 -49075.4662 -26913.1950 311.4798 -203.5144 -190.6295 310754.6831 6.6608 6.6808 LDB: ============= START OF LOAD BALANCING ============== 76011.2 LDB: ============== END OF LOAD BALANCING =============== 76011.2 LDB: =============== DONE WITH MIGRATION ================ 76011.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76011.5 LDB: Largest compute 94 load 0.038301 is 12.9% of average load 0.297165 LDB: Average compute 0.010197 is 3.4% of average load 0.297165 LDB: TIME 76011.5 LOAD: AVG 0.297165 MAX 0.319098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76011.6 LOAD: AVG 0.297165 MAX 0.319098 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76011.6 LOAD: AVG 0.297165 MAX 0.313072 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76011.6 LDB: =============== DONE WITH MIGRATION ================ 76011.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49938000 768.826 40.94 135.054 40.94 -339.339 254.591 135.054 254.591 -562.901 GPRESSURE: 49938000 753.303 -95.5797 200.709 -4.69501 -238.088 225.424 190.966 244.058 -525.712 PRESSAVG: 49938000 3.41761 -17.9537 6.05195 -17.9537 -66.2663 -27.0902 6.05195 -27.0902 -18.8335 GPRESSAVG: 49938000 3.47634 -14.4413 6.14392 -20.2251 -66.0275 -25.865 7.58712 -24.4576 -17.837 TIMING: 49938000 CPU: 76009.8, 0.00847118/step Wall: 76009.8, 0.00847118/step, 0.145893 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49938000 1916.0707 10357.3082 6894.6494 69.3841 -67696.9989 -715.6224 0.0000 0.0000 21778.7245 -27396.4846 307.7662 -49175.2091 -27221.7554 309.7604 -44.4711 -3.4988 310985.7716 -27.2274 -26.7960 PRESSURE: 49938500 359.123 -506.594 -34.2718 -506.594 -5.85647 -12.3677 -34.2718 -12.3677 -421.48 GPRESSURE: 49938500 286.405 -512.536 -22.5518 -363.016 80.4135 -131.938 -114.594 156.513 -376.021 PRESSAVG: 49938500 14.5888 -6.37796 12.0044 -6.37796 -22.8288 -58.7091 12.0044 -58.7091 16.4675 GPRESSAVG: 49938500 15.307 -6.46586 11.2776 -5.62689 -22.7535 -59.4296 11.1974 -59.9338 15.1373 TIMING: 49938500 CPU: 76014, 0.00841064/step Wall: 76014, 0.00841064/step, 0.143682 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49938500 1863.6614 10302.2941 6844.0439 76.6833 -67947.6393 -668.2550 0.0000 0.0000 22170.2936 -27358.9179 313.2996 -49529.2115 -27185.6326 310.1809 -22.7378 -3.0675 310344.8452 2.7425 2.5636 PRESSURE: 49939000 -560.393 -64.6681 30.5868 -64.6681 127.558 -234.087 30.5868 -234.087 -307.678 GPRESSURE: 49939000 -535.803 -11.1135 -21.8194 -87.2016 165.885 -201.519 -133.193 -85.597 -314.301 PRESSAVG: 49939000 -18.9386 33.4679 2.21052 33.4679 18.1957 -45.5254 2.21052 -45.5254 -3.82014 GPRESSAVG: 49939000 -19.0259 33.5076 2.97403 31.6925 18.0199 -45.5592 -0.142209 -45.1109 -4.14673 TIMING: 49939000 CPU: 76018.2, 0.00837221/step Wall: 76018.2, 0.00837221/step, 0.141862 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49939000 1872.6647 10399.2888 6875.0751 91.4181 -67806.3873 -725.7452 0.0000 0.0000 21846.8938 -27446.7920 308.7295 -49293.6859 -27274.4045 310.1178 -246.8378 -228.0731 310575.6776 -1.5210 -1.7176 PRESSURE: 49939500 -39.8487 -385.946 -432.147 -385.946 -670.216 144.431 -432.147 144.431 392.983 GPRESSURE: 49939500 46.282 -297.262 -484.351 -236.945 -670.098 342.88 -312.376 -18.02 327.016 PRESSAVG: 49939500 22.0531 -36.5218 -48.1472 -36.5218 -6.48871 9.90519 -48.1472 9.90519 -36.3995 GPRESSAVG: 49939500 22.2665 -37.4361 -47.9985 -36.9171 -5.09217 10.444 -48.751 8.30358 -37.9885 TIMING: 49939500 CPU: 76022.4, 0.00839073/step Wall: 76022.4, 0.00839073/step, 0.141011 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49939500 1815.0211 10307.2945 6894.2757 86.6420 -67557.0665 -839.7108 0.0000 0.0000 21815.5839 -27477.9600 308.2870 -49293.5440 -27309.7421 309.2414 -105.6937 -98.9332 310006.9704 -6.9450 -6.9381 LDB: ============= START OF LOAD BALANCING ============== 76024.7 LDB: ============== END OF LOAD BALANCING =============== 76024.7 LDB: =============== DONE WITH MIGRATION ================ 76024.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76025 LDB: Largest compute 2951 load 0.039090 is 13.1% of average load 0.298333 LDB: Average compute 0.010244 is 3.4% of average load 0.298333 LDB: TIME 76025 LOAD: AVG 0.298333 MAX 0.325614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76025 LOAD: AVG 0.298333 MAX 0.325614 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76025 LOAD: AVG 0.298333 MAX 0.314434 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76025 LDB: =============== DONE WITH MIGRATION ================ 76025 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49940000 WRITING COORDINATES TO RESTART FILE AT STEP 49940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49940000 -406.237 212.619 43.8125 212.619 244.256 -474.835 43.8125 -474.835 -1063.28 GPRESSURE: 49940000 -397.196 367.263 167.091 111.738 279.9 -641.181 28.9276 -462.887 -1031.25 PRESSAVG: 49940000 9.98198 63.6877 33.7831 63.6877 -15.1587 -25.1916 33.7831 -25.1916 -10.4737 GPRESSAVG: 49940000 10.2549 61.4595 35.0329 64.328 -14.57 -27.3901 33.5407 -24.6928 -10.0218 TIMING: 49940000 CPU: 76026.6, 0.00840591/step Wall: 76026.6, 0.00840591/step, 0.140099 hours remaining, 3852.597656 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: 49940000 1928.4459 10451.3063 6875.8418 86.9905 -67803.6454 -574.6734 0.0000 0.0000 21846.5000 -27189.2342 308.7239 -49035.7342 -27030.0316 309.9125 -408.4205 -382.8498 310084.4808 -5.2168 -4.7790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49940000 PRESSURE: 49940500 -527.953 -192.216 -206.974 -192.216 -219.853 -116.933 -206.974 -116.933 -773.413 GPRESSURE: 49940500 -453.209 -325.273 -270.394 -119.052 -196.609 26.4596 -213.533 -91.5881 -734.243 PRESSAVG: 49940500 0.0819417 6.92519 16.2452 6.92519 35.0366 -14.6827 16.2452 -14.6827 -3.44842 GPRESSAVG: 49940500 -1.3625 3.88591 16.9228 8.05127 34.6949 -12.5659 16.7483 -16.3701 -1.60913 TIMING: 49940500 CPU: 76030.8, 0.00835104/step Wall: 76030.8, 0.00835104/step, 0.138024 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49940500 1865.3089 10364.9951 6894.4483 86.8134 -67672.2458 -688.7404 0.0000 0.0000 21909.2343 -27240.1863 309.6105 -49149.4206 -27065.7570 310.4275 -507.0733 -461.3536 311309.8262 10.5567 10.5744 PRESSURE: 49941000 315.238 277.924 -457.304 277.924 205.695 -194.175 -457.304 -194.175 303.652 GPRESSURE: 49941000 494.453 188.694 -264.487 189.54 198.872 -211.846 -381.749 183.122 242.635 PRESSAVG: 49941000 -35.213 31.9539 -19.1955 31.9539 69.0977 -68.1858 -19.1955 -68.1858 4.50135 GPRESSAVG: 49941000 -36.6043 31.4306 -18.3921 33.5914 69.4321 -67.2358 -19.7966 -68.9063 4.04462 TIMING: 49941000 CPU: 76035, 0.00839045/step Wall: 76035, 0.00839045/step, 0.13751 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49941000 1838.7981 10468.6713 6901.7134 80.4374 -67794.8231 -525.4636 0.0000 0.0000 21814.1738 -27216.4926 308.2671 -49030.6664 -27042.0955 309.5364 274.8616 311.9866 310932.1106 12.7953 12.2908 LDB: ============= START OF LOAD BALANCING ============== 76038.1 LDB: ============== END OF LOAD BALANCING =============== 76038.1 LDB: =============== DONE WITH MIGRATION ================ 76038.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76038.4 LDB: Largest compute 754 load 0.037720 is 12.7% of average load 0.297599 LDB: Average compute 0.010221 is 3.4% of average load 0.297599 LDB: TIME 76038.4 LOAD: AVG 0.297599 MAX 0.325334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76038.4 LOAD: AVG 0.297599 MAX 0.325334 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76038.4 LOAD: AVG 0.297599 MAX 0.313868 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76038.4 LDB: =============== DONE WITH MIGRATION ================ 76038.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49941500 -734.803 39.1408 -75.8553 39.1408 123.942 459.611 -75.8553 459.611 -733.262 GPRESSURE: 49941500 -657.159 29.7388 58.944 202.315 15.3554 489.427 1.10829 350.22 -627.814 PRESSAVG: 49941500 -24.9041 50.6474 38.863 50.6474 9.49022 55.734 38.863 55.734 -4.06582 GPRESSAVG: 49941500 -25.3599 52.3365 39.5385 50.7552 9.53151 54.2551 37.9896 53.1273 -5.71694 TIMING: 49941500 CPU: 76039.2, 0.00841543/step Wall: 76039.2, 0.00841543/step, 0.136751 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49941500 1904.4388 10314.3271 6897.3949 88.2118 -67523.6760 -739.6603 0.0000 0.0000 22021.9439 -27037.0197 311.2032 -49058.9636 -26864.1764 310.8278 -448.0411 -423.2059 311523.0049 -6.4932 -7.1818 PRESSURE: 49942000 -80.3714 -128.143 -420.105 -128.143 -100.726 90.9535 -420.105 90.9535 149.684 GPRESSURE: 49942000 -71.8314 -113.486 -621.475 -82.7412 -8.02419 -63.5787 -504.207 180.036 178.394 PRESSAVG: 49942000 -13.0111 17.0345 41.2314 17.0345 25.4226 65.3927 41.2314 65.3927 4.97515 GPRESSAVG: 49942000 -15.4238 16.4427 41.7227 17.1163 24.4595 67.4579 40.9777 64.6094 4.47219 TIMING: 49942000 CPU: 76043.4, 0.00835976/step Wall: 76043.4, 0.00835976/step, 0.134685 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49942000 1816.4464 10383.3635 6883.0500 78.6096 -67395.7714 -856.6880 0.0000 0.0000 21899.9377 -27191.0523 309.4791 -49090.9900 -27023.6954 310.7253 -10.4710 32.8463 311287.8352 5.7956 4.5026 PRESSURE: 49942500 -106.281 412.875 -165.573 412.875 -119.857 -105.203 -165.573 -105.203 249.025 GPRESSURE: 49942500 -71.9327 473.901 -15.1705 439.083 -132.771 -111.506 -98.1487 -153.198 325.727 PRESSAVG: 49942500 10.6529 48.0168 -19.8437 48.0168 -15.3257 78.7447 -19.8437 78.7447 -5.21558 GPRESSAVG: 49942500 9.35358 48.4767 -20.9398 46.5855 -15.7359 79.8997 -20.1981 80.008 -6.26634 TIMING: 49942500 CPU: 76047.6, 0.0083891/step Wall: 76047.6, 0.0083891/step, 0.133993 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49942500 1874.0150 10400.8023 6876.0925 77.7451 -67860.6968 -557.9815 0.0000 0.0000 21888.6198 -27301.4036 309.3191 -49190.0234 -27130.5203 310.7961 7.6288 40.3413 309965.8835 -3.2961 -4.2162 LDB: ============= START OF LOAD BALANCING ============== 76051.5 LDB: ============== END OF LOAD BALANCING =============== 76051.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76051.5 LDB: ============= START OF LOAD BALANCING ============== 76051.8 LDB: Largest compute 754 load 0.037541 is 12.6% of average load 0.297738 LDB: Average compute 0.010220 is 3.4% of average load 0.297738 LDB: TIME 76051.8 LOAD: AVG 0.297738 MAX 0.326277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76051.8 LOAD: AVG 0.297738 MAX 0.326277 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76051.8 LOAD: AVG 0.297738 MAX 0.31375 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76051.8 LDB: =============== DONE WITH MIGRATION ================ 76051.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49943000 79.0021 72.5275 -150.384 72.5275 -903.766 481.934 -150.384 481.934 -508.879 GPRESSURE: 49943000 -26.6189 7.73863 -132.536 133.857 -817.248 341.63 -385.969 347.914 -414.157 PRESSAVG: 49943000 22.0906 53.4521 -8.28491 53.4521 -48.9696 49.546 -8.28491 49.546 25.3894 GPRESSAVG: 49943000 22.674 53.0019 -9.43979 53.8555 -46.9622 48.9326 -7.9423 47.9349 25.4535 TIMING: 49943000 CPU: 76051.8, 0.00842854/step Wall: 76051.8, 0.00842854/step, 0.133452 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49943000 1896.9114 10430.9511 6844.8417 83.8243 -67406.6826 -914.9488 0.0000 0.0000 21900.0356 -27165.0674 309.4805 -49065.1030 -26993.3943 309.9819 -444.5477 -419.3413 311539.7874 -0.4965 0.3884 PRESSURE: 49943500 -93.7386 -196.8 47.8871 -196.8 -107.365 185.886 47.8871 185.886 -611.217 GPRESSURE: 49943500 -22.0962 -108.402 -7.75433 -94.9773 -198.549 186.602 122.655 239.022 -565.959 PRESSAVG: 49943500 37.4114 70.2395 38.1574 70.2395 -63.3476 -2.62492 38.1574 -2.62492 -5.77768 GPRESSAVG: 49943500 39.3629 69.9639 35.4444 69.4618 -67.0467 -1.54347 38.6451 -2.73884 -7.42008 TIMING: 49943500 CPU: 76056, 0.00838626/step Wall: 76056, 0.00838626/step, 0.131618 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49943500 1883.8769 10375.8208 6917.8980 86.6105 -67793.1362 -645.5804 0.0000 0.0000 21981.8180 -27192.6923 310.6362 -49174.5103 -27014.4525 310.5418 -270.7732 -262.2015 309508.9334 -10.5713 -11.7013 PRESSURE: 49944000 436.18 255.065 75.9028 255.065 206.569 159.185 75.9028 159.185 -275.24 GPRESSURE: 49944000 277.804 256.75 2.06314 289.548 308.064 123.396 79.6571 8.94666 -150.408 PRESSAVG: 49944000 15.8264 -32.2011 61.674 -32.2011 0.393966 -1.00545 61.674 -1.00545 19.1483 GPRESSAVG: 49944000 13.6789 -30.7906 65.446 -31.5693 0.934806 -1.81145 62.6051 -1.97957 21.2527 TIMING: 49944000 CPU: 76060.2, 0.00835979/step Wall: 76060.2, 0.00835979/step, 0.130041 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49944000 1849.4015 10384.0658 6870.9814 95.7101 -68117.1569 -412.4628 0.0000 0.0000 21998.3182 -27331.1428 310.8693 -49329.4610 -27157.5296 311.1319 122.5028 145.1533 309230.6360 11.7895 11.9554 LDB: ============= START OF LOAD BALANCING ============== 76064.9 LDB: ============== END OF LOAD BALANCING =============== 76064.9 LDB: =============== DONE WITH MIGRATION ================ 76064.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76065.2 LDB: Largest compute 140 load 0.038949 is 13.0% of average load 0.298786 LDB: Average compute 0.010274 is 3.4% of average load 0.298786 LDB: TIME 76065.2 LOAD: AVG 0.298786 MAX 0.322019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76065.2 LOAD: AVG 0.298786 MAX 0.322019 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76065.2 LOAD: AVG 0.298786 MAX 0.314948 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76065.2 LDB: =============== DONE WITH MIGRATION ================ 76065.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49944500 166.187 376.404 95.1044 376.404 226.672 547.962 95.1044 547.962 -160.329 GPRESSURE: 49944500 104.719 236.222 5.6947 521.59 196.245 501.02 -59.8418 168.221 -6.199 PRESSAVG: 49944500 -10.8707 50.2713 58.9072 50.2713 38.3989 -20.6876 58.9072 -20.6876 32.0222 GPRESSAVG: 49944500 -9.71384 48.5918 57.227 48.3509 38.7322 -20.2026 58.6243 -20.6968 29.5867 TIMING: 49944500 CPU: 76064.3, 0.00838006/step Wall: 76064.3, 0.00838006/step, 0.129193 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49944500 1872.0375 10323.1032 6904.3737 72.1240 -68061.9871 -596.0350 0.0000 0.0000 21815.4465 -27670.9372 308.2851 -49486.3837 -27500.1559 309.3490 77.5097 98.2553 310005.8953 19.8501 19.5350 WRITING COORDINATES TO DCD FILE AT STEP 49945000 WRITING COORDINATES TO RESTART FILE AT STEP 49945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49945000 -9.67695 401.834 -205.476 401.834 3.26035 73.5811 -205.476 73.5811 -413.93 GPRESSURE: 49945000 -39.5323 390.608 -311.713 502.65 75.7752 -75.017 -59.7886 -158.27 -499.416 PRESSAVG: 49945000 -29.0629 -1.84872 34.7628 -1.84872 21.8786 -13.1727 34.7628 -13.1727 -0.0257482 GPRESSAVG: 49945000 -28.3185 0.995193 34.8043 -1.77271 23.0503 -11.6955 34.3113 -16.1559 -0.319615 TIMING: 49945000 CPU: 76068.5, 0.0083628/step Wall: 76068.5, 0.0083628/step, 0.127765 hours remaining, 3852.597656 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: 49945000 1908.9443 10299.6960 6906.0788 92.7837 -67818.1822 -579.2690 0.0000 0.0000 21805.9554 -27383.9930 308.1510 -49189.9485 -27215.4960 308.2427 -140.1154 -154.3912 310613.7620 -2.4033 -1.8626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49945000 PRESSURE: 49945500 -242.958 -30.8721 4.372 -30.8721 -249.414 102.363 4.372 102.363 -262.442 GPRESSURE: 49945500 -345.787 1.62018 -37.2936 29.6786 -276.72 34.2504 -90.366 236.502 -58.8552 PRESSAVG: 49945500 -4.32285 -16.0402 24.8804 -16.0402 13.3781 -62.9818 24.8804 -62.9818 7.41283 GPRESSAVG: 49945500 -5.83655 -17.6021 25.5316 -15.8452 13.5596 -63.6961 24.9747 -63.7049 7.83671 TIMING: 49945500 CPU: 76072.7, 0.00831378/step Wall: 76072.7, 0.00831378/step, 0.125861 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49945500 1864.4619 10278.2662 6888.6003 85.2699 -67499.9935 -995.7498 0.0000 0.0000 21596.4365 -27782.7085 305.1901 -49379.1450 -27609.4218 308.0187 -251.6045 -227.1207 309845.8740 5.4894 5.1866 LDB: ============= START OF LOAD BALANCING ============== 76078.3 LDB: ============== END OF LOAD BALANCING =============== 76078.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76078.3 LDB: ============= START OF LOAD BALANCING ============== 76078.6 LDB: Largest compute 754 load 0.039632 is 13.3% of average load 0.298919 LDB: Average compute 0.010258 is 3.4% of average load 0.298919 LDB: TIME 76078.6 LOAD: AVG 0.298919 MAX 0.324167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76078.6 LOAD: AVG 0.298919 MAX 0.324167 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76078.6 LOAD: AVG 0.298919 MAX 0.315247 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76078.6 LDB: =============== DONE WITH MIGRATION ================ 76078.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49946000 -1009.9 501.963 -152.283 501.963 218.975 -126.969 -152.283 -126.969 -358.4 GPRESSURE: 49946000 -810.417 482.36 -181.385 447.634 177.828 -84.2138 -86.6469 -91.2615 -403.053 PRESSAVG: 49946000 -11.0852 5.62378 38.9 5.62378 -17.2662 -24.3426 38.9 -24.3426 -1.93063 GPRESSAVG: 49946000 -11.728 4.65882 37.5338 4.42047 -18.6724 -23.139 41.8369 -25.5595 -2.67377 TIMING: 49946000 CPU: 76076.9, 0.00837745/step Wall: 76076.9, 0.00837745/step, 0.125662 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49946000 1847.5972 10276.2223 6840.7665 91.8319 -67647.0080 -799.8489 0.0000 0.0000 21951.4586 -27438.9803 310.2071 -49390.4389 -27268.2951 308.0097 -383.1087 -345.2140 309728.9454 -10.0940 -11.0247 PRESSURE: 49946500 -372.127 -195.205 -470.601 -195.205 -668.857 84.7944 -470.601 84.7944 -200.322 GPRESSURE: 49946500 -329.962 -206.93 -534.363 -222.762 -512.012 28.8769 -120.721 45.1835 -327.152 PRESSAVG: 49946500 -2.72192 68.8652 12.874 68.8653 -4.5983 -8.84086 12.874 -8.84086 -13.6957 GPRESSAVG: 49946500 -3.66154 72.9073 13.0755 68.3348 -4.94881 -9.69854 12.7217 -8.59613 -14.3467 TIMING: 49946500 CPU: 76081.1, 0.00837462/step Wall: 76081.1, 0.00837462/step, 0.124456 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49946500 1871.2717 10277.2679 6888.9446 86.8164 -67719.3191 -713.8450 0.0000 0.0000 21960.3369 -27348.5265 310.3326 -49308.8634 -27170.0496 309.7599 -413.7686 -389.7087 311195.5393 -7.0053 -7.6523 PRESSURE: 49947000 471.262 194.493 -67.1646 194.493 115.374 94.3797 -67.1646 94.3797 580.491 GPRESSURE: 49947000 494.26 349.218 -94.2296 41.7589 66.1077 89.8567 -125.877 -96.5705 635.698 PRESSAVG: 49947000 -53.5004 43.2343 84.4663 43.2343 -8.48251 5.68225 84.4663 5.68225 17.9881 GPRESSAVG: 49947000 -53.4178 45.0092 82.8508 41.7168 -7.91821 8.08173 81.2778 4.6516 19.0518 TIMING: 49947000 CPU: 76085.2, 0.00831749/step Wall: 76085.2, 0.00831749/step, 0.122452 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49947000 1904.5829 10203.9042 6915.4019 97.2381 -68128.4274 -308.6740 0.0000 0.0000 22079.1232 -27236.8511 312.0112 -49315.9743 -27060.0255 310.6459 389.0423 398.6886 311917.4517 -14.6649 -14.0947 PRESSURE: 49947500 -541.042 -47.432 -129.007 -47.432 -50.9716 285.586 -129.007 285.586 -498.208 GPRESSURE: 49947500 -602.294 66.6722 -13.8598 -36.8654 -105.087 208.883 -83.752 304.607 -315.142 PRESSAVG: 49947500 11.1538 -45.3338 19.7056 -45.3338 -34.9059 -42.1969 19.7056 -42.1969 16.1508 GPRESSAVG: 49947500 12.211 -46.7571 21.0161 -46.3821 -34.4966 -43.115 19.5735 -41.6995 16.8712 TIMING: 49947500 CPU: 76089.4, 0.00842288/step Wall: 76089.4, 0.00842288/step, 0.122834 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49947500 1819.7793 10386.1602 6907.6306 73.0064 -67738.4037 -677.8147 0.0000 0.0000 22071.1287 -27158.5132 311.8983 -49229.6419 -26982.3234 311.6434 -363.4070 -340.8413 311390.5186 -2.5338 -1.8048 LDB: ============= START OF LOAD BALANCING ============== 76091.7 LDB: ============== END OF LOAD BALANCING =============== 76091.7 LDB: =============== DONE WITH MIGRATION ================ 76091.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76092 LDB: Largest compute 754 load 0.041055 is 13.8% of average load 0.297422 LDB: Average compute 0.010225 is 3.4% of average load 0.297422 LDB: TIME 76092 LOAD: AVG 0.297422 MAX 0.329226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76092 LOAD: AVG 0.297422 MAX 0.329226 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76092 LOAD: AVG 0.297422 MAX 0.312979 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76092 LDB: =============== DONE WITH MIGRATION ================ 76092 Info: useSync: 1 useProxySync: 0 PRESSURE: 49948000 -567.312 -389.953 30.2694 -389.953 -416.643 371.667 30.2694 371.667 -398.43 GPRESSURE: 49948000 -467.46 -342.454 -58.9556 -239.404 -397.362 482.773 4.58577 265.254 -426.408 PRESSAVG: 49948000 -45.9385 -17.6281 19.2426 -17.6281 21.8959 7.67184 19.2426 7.67184 -54.5379 GPRESSAVG: 49948000 -48.0464 -16.646 18.7388 -17.478 21.3932 8.10232 19.7596 5.26176 -54.5812 TIMING: 49948000 CPU: 76093.6, 0.00839843/step Wall: 76093.6, 0.00839843/step, 0.121311 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49948000 1849.7128 10354.2767 6854.3715 83.4721 -67265.7863 -977.4811 0.0000 0.0000 22129.0803 -26972.3541 312.7172 -49101.4344 -26790.9134 310.2851 -460.7948 -430.4098 311585.7271 -26.1935 -27.0781 PRESSURE: 49948500 382.285 -36.0277 -217.99 -36.0277 -893.578 173.559 -217.99 173.559 -101.203 GPRESSURE: 49948500 113.59 279.762 -0.54131 -46.1568 -550.892 128.148 -330.946 88.1944 -59.5508 PRESSAVG: 49948500 -37.5992 21.6293 17.5846 21.6293 11.2443 15.8469 17.5846 15.8469 -22.4704 GPRESSAVG: 49948500 -36.1045 22.1347 16.7851 22.3349 10.8969 14.4735 16.8046 16.0785 -22.0282 TIMING: 49948500 CPU: 76097.8, 0.00841604/step Wall: 76097.8, 0.00841604/step, 0.120396 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49948500 1854.9443 10252.0879 6938.0116 84.7043 -67570.8955 -645.1256 0.0000 0.0000 21914.7580 -27171.5150 309.6885 -49086.2729 -26995.9075 310.6874 -204.1655 -165.6175 311806.3094 -16.2751 -15.7453 PRESSURE: 49949000 192.705 61.487 229.99 61.487 524.063 378.558 229.99 378.558 -269.484 GPRESSURE: 49949000 65.3092 -43.874 -2.5764 -114.978 551.265 352.029 260.831 412.828 -118.006 PRESSAVG: 49949000 -22.5335 6.32197 49.3106 6.32197 -20.7734 7.93207 49.3106 7.93207 -3.40331 GPRESSAVG: 49949000 -22.6779 4.85077 47.7132 7.96773 -21.2292 8.40734 49.661 9.16006 -4.09145 TIMING: 49949000 CPU: 76102.1, 0.00846129/step Wall: 76102.1, 0.00846129/step, 0.119868 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49949000 1810.1064 10333.8027 6896.7821 89.1699 -67924.1346 -507.6879 0.0000 0.0000 22048.1735 -27253.7880 311.5739 -49301.9615 -27084.2410 309.7139 149.0945 166.1896 311254.9070 -15.5701 -15.9995 LDB: ============= START OF LOAD BALANCING ============== 76105.1 LDB: ============== END OF LOAD BALANCING =============== 76105.1 LDB: =============== DONE WITH MIGRATION ================ 76105.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76105.5 LDB: Largest compute 754 load 0.039908 is 13.4% of average load 0.297407 LDB: Average compute 0.010212 is 3.4% of average load 0.297407 LDB: TIME 76105.5 LOAD: AVG 0.297407 MAX 0.32262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76105.5 LOAD: AVG 0.297407 MAX 0.32262 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76105.5 LOAD: AVG 0.297407 MAX 0.313292 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76105.5 LDB: =============== DONE WITH MIGRATION ================ 76105.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49949500 -285.001 -318.648 610.58 -318.648 -666.563 -71.4504 610.58 -71.4504 -706.614 GPRESSURE: 49949500 -293.56 -199.773 488.144 -284.076 -683.708 -51.1247 500.711 -69.2703 -654.571 PRESSAVG: 49949500 62.9471 44.9027 67.4585 44.9027 2.43907 31.0505 67.4585 31.0505 31.3352 GPRESSAVG: 49949500 64.7732 44.1823 66.1366 44.9811 2.32206 31.4006 67.7513 30.8513 30.9954 TIMING: 49949500 CPU: 76106.3, 0.00839818/step Wall: 76106.3, 0.00839818/step, 0.117808 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49949500 1854.3967 10331.6080 6857.6624 77.4367 -67500.8037 -911.9333 0.0000 0.0000 21826.8250 -27464.8082 308.4459 -49291.6332 -27304.4204 308.9039 -552.7260 -543.9462 311325.0721 32.2404 32.6969 PRESSURE: 49950000 270.221 204.529 59.401 204.529 -537.22 79.0866 59.401 79.0866 -109.414 GPRESSURE: 49950000 255.992 184.595 282.918 310.947 -299.647 -61.0469 -138.221 -53.1712 -218.436 PRESSAVG: 49950000 -30.7368 17.2438 -6.78816 17.2438 -32.8377 -53.1329 -6.78816 -53.1329 -15.6057 GPRESSAVG: 49950000 -30.9999 16.1518 -3.11569 17.3012 -33.2307 -54.2301 -8.89843 -53.4379 -14.3165 TIMING: 49950000 CPU: 76110.5, 0.00837653/step Wall: 76110.5, 0.00837653/step, 0.116341 hours remaining, 3852.597656 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: 49950000 1897.9334 10283.1065 6868.5583 74.2860 -67682.6044 -602.6717 0.0000 0.0000 21806.3690 -27355.0230 308.1568 -49161.3920 -27188.1205 308.9409 -125.4710 -87.3635 311858.6950 -26.3934 -26.1824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49950000 WRITING COORDINATES TO DCD FILE AT STEP 49950000 WRITING COORDINATES TO RESTART FILE AT STEP 49950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49950500 224.168 253.88 201.59 253.88 228.931 -55.2671 201.59 -55.2671 392.515 GPRESSURE: 49950500 253.145 365.98 193.085 181.609 318.731 -180.429 -143.732 -251.81 387.35 PRESSAVG: 49950500 -4.85609 34.6152 20.4035 34.6152 -44.6792 -30.5186 20.4035 -30.5186 8.60685 GPRESSAVG: 49950500 -3.80468 35.5087 18.6732 35.0335 -45.6921 -29.3016 19.4314 -31.1214 9.53991 TIMING: 49950500 CPU: 76114.6, 0.00837707/step Wall: 76114.6, 0.00837707/step, 0.115185 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49950500 1855.3829 10209.0614 6837.4654 76.1247 -67787.4200 -424.6625 0.0000 0.0000 21642.5063 -27591.5419 305.8412 -49234.0482 -27422.5258 308.3430 281.8711 319.7418 311076.1979 -13.6428 -13.3190 LDB: ============= START OF LOAD BALANCING ============== 76118.6 LDB: ============== END OF LOAD BALANCING =============== 76118.6 LDB: =============== DONE WITH MIGRATION ================ 76118.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76118.9 LDB: Largest compute 754 load 0.037377 is 12.6% of average load 0.297116 LDB: Average compute 0.010208 is 3.4% of average load 0.297116 LDB: TIME 76118.9 LOAD: AVG 0.297116 MAX 0.31974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76118.9 LOAD: AVG 0.297116 MAX 0.31974 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76118.9 LOAD: AVG 0.297116 MAX 0.313059 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76118.9 LDB: =============== DONE WITH MIGRATION ================ 76118.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49951000 437.553 256.657 98.5962 256.657 524.793 0.751511 98.5962 0.751511 -275.137 GPRESSURE: 49951000 415.13 294.877 31.5183 172.562 515.229 -60.2231 95.1105 32.2227 -244.173 PRESSAVG: 49951000 -63.9583 12.8093 47.1232 12.8093 71.2885 24.76 47.1232 24.76 -19.5254 GPRESSAVG: 49951000 -65.7331 13.6196 45.9725 12.3413 71.896 24.4909 47.9034 24.5944 -19.0574 TIMING: 49951000 CPU: 76118.9, 0.00842966/step Wall: 76118.9, 0.00842966/step, 0.114737 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49951000 1846.3797 10358.6548 6884.8776 81.1599 -68064.5113 -416.2238 0.0000 0.0000 21845.8743 -27463.7887 308.7151 -49309.6630 -27287.3516 308.6259 229.0696 228.7287 311269.1076 -4.0651 -4.2982 PRESSURE: 49951500 101.604 147.511 393.469 147.511 -434.214 114.446 393.469 114.446 -387.018 GPRESSURE: 49951500 118.278 154.21 392.053 203.82 -467.502 180.083 409.57 157.243 -299.452 PRESSAVG: 49951500 32.5569 33.8245 16.7302 33.8245 -22.4415 -10.5415 16.7302 -10.5415 -0.178028 GPRESSAVG: 49951500 32.7633 32.5651 18.8711 34.3389 -21.1943 -11.3458 18.0931 -11.6788 0.157079 TIMING: 49951500 CPU: 76123.1, 0.00839438/step Wall: 76123.1, 0.00839438/step, 0.113091 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49951500 1918.3844 10313.0239 6859.8696 89.4380 -67676.8141 -890.7811 0.0000 0.0000 21894.1113 -27492.7681 309.3967 -49386.8794 -27321.3455 309.0297 -239.8760 -216.2252 310873.0554 3.3124 3.9087 PRESSURE: 49952000 97.7302 297.109 -195.742 297.109 -448.865 13.5287 -195.742 13.5287 -346.684 GPRESSURE: 49952000 99.4455 273.85 -288.57 351.77 -512.511 -68.6928 -153.633 -110.38 -269.704 PRESSAVG: 49952000 13.4242 43.6067 34.6142 43.6067 -37.0711 2.50835 34.6142 2.50835 -24.1656 GPRESSAVG: 49952000 13.187 43.5102 32.5682 42.6578 -36.3669 2.68134 33.5203 2.76099 -23.9448 TIMING: 49952000 CPU: 76127.3, 0.00842908/step Wall: 76127.3, 0.00842908/step, 0.112388 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49952000 1883.5138 10283.0039 6853.6289 85.6301 -67900.3481 -633.3301 0.0000 0.0000 21886.6667 -27541.2347 309.2915 -49427.9015 -27365.1696 309.5303 -232.6061 -227.5900 310431.2882 -15.9375 -15.7083 LDB: ============= START OF LOAD BALANCING ============== 76132 LDB: ============== END OF LOAD BALANCING =============== 76132 LDB: =============== DONE WITH MIGRATION ================ 76132 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76132.4 LDB: Largest compute 131 load 0.039986 is 13.5% of average load 0.297201 LDB: Average compute 0.010225 is 3.4% of average load 0.297201 LDB: TIME 76132.4 LOAD: AVG 0.297201 MAX 0.321082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76132.4 LOAD: AVG 0.297201 MAX 0.321082 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76132.4 LOAD: AVG 0.297201 MAX 0.313495 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76132.4 LDB: =============== DONE WITH MIGRATION ================ 76132.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49952500 300.69 39.263 -4.94826 39.263 410.936 -798.95 -4.94826 -798.95 -115.622 GPRESSURE: 49952500 343.338 64.2637 -61.9001 65.4233 189.171 -681.196 -65.5123 -735.182 116.04 PRESSAVG: 49952500 28.5122 -1.36921 59.521 -1.36921 8.81916 0.690542 59.521 0.690542 -11.7598 GPRESSAVG: 49952500 29.0748 -0.998003 61.0437 -1.54347 7.48739 0.366356 59.5136 -0.317395 -11.894 TIMING: 49952500 CPU: 76131.5, 0.00842765/step Wall: 76131.5, 0.00842766/step, 0.111198 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49952500 1887.4861 10298.0711 6845.0325 87.6692 -67804.0429 -599.3612 0.0000 0.0000 22007.5644 -27277.5808 311.0000 -49285.1452 -27103.8641 310.5387 198.6677 216.1828 310079.6648 8.5238 8.2227 PRESSURE: 49953000 835.395 398.881 130.636 398.881 -326.541 154.277 130.636 154.277 30.2458 GPRESSURE: 49953000 905.172 158.038 143.001 314.555 -262.274 71.7487 162.798 46.4727 -4.28922 PRESSAVG: 49953000 17.1847 55.9108 -10.4183 55.9108 28.9358 -32.2748 -10.4183 -32.2748 11.1234 GPRESSAVG: 49953000 15.8418 57.0512 -14.0906 52.8908 28.8037 -32.1836 -7.69147 -32.2246 9.06336 TIMING: 49953000 CPU: 76135.7, 0.00838746/step Wall: 76135.7, 0.00838746/step, 0.109503 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49953000 1883.5162 10267.5375 6864.4406 88.0408 -68105.2273 -452.3877 0.0000 0.0000 22008.1236 -27445.9562 311.0079 -49454.0798 -27270.1911 309.6084 179.7001 212.8697 310970.6381 19.0813 17.9030 PRESSURE: 49953500 -199.04 -102.328 -224.203 -102.328 -378.6 390.237 -224.203 390.237 -184.96 GPRESSURE: 49953500 -212.669 -12.1462 -142.036 -142.774 -208.327 342.755 -33.4343 356.588 -247.639 PRESSAVG: 49953500 -36.5267 74.8891 -20.6548 74.8891 46.6693 35.4055 -20.6548 35.4055 -25.7647 GPRESSAVG: 49953500 -35.6353 75.5379 -22.1855 75.4633 47.0613 35.5784 -22.5557 35.4739 -26.074 TIMING: 49953500 CPU: 76139.9, 0.00841335/step Wall: 76139.9, 0.00841335/step, 0.108672 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49953500 1999.4880 10346.7492 6860.9481 75.6659 -67818.3946 -733.0307 0.0000 0.0000 21785.5595 -27483.0147 307.8627 -49268.5742 -27308.4532 309.0219 -254.1996 -222.8784 310874.2368 -5.2073 -4.8827 LDB: ============= START OF LOAD BALANCING ============== 76145.5 LDB: ============== END OF LOAD BALANCING =============== 76145.5 LDB: =============== DONE WITH MIGRATION ================ 76145.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76145.8 LDB: Largest compute 754 load 0.038478 is 12.9% of average load 0.297380 LDB: Average compute 0.010216 is 3.4% of average load 0.297380 LDB: TIME 76145.8 LOAD: AVG 0.29738 MAX 0.320908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76145.8 LOAD: AVG 0.29738 MAX 0.320908 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76145.8 LOAD: AVG 0.29738 MAX 0.312913 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76145.8 LDB: =============== DONE WITH MIGRATION ================ 76145.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49954000 -51.5377 196.009 -346.083 196.009 -525.726 -138.904 -346.083 -138.904 519.51 GPRESSURE: 49954000 -9.21662 295.936 -486.894 309.168 -557.101 -199.707 -198.575 -145.89 591.973 PRESSAVG: 49954000 37.9547 33.0058 11.6615 33.0058 -39.8907 -42.2754 11.6615 -42.2754 13.0071 GPRESSAVG: 49954000 37.4997 34.4456 13.1778 32.6571 -40.3449 -40.7993 14.5489 -42.6078 14.353 TIMING: 49954000 CPU: 76144.1, 0.00844319/step Wall: 76144.1, 0.00844319/step, 0.107885 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49954000 1926.5672 10341.6448 6831.0196 84.5113 -68213.2211 -279.9553 0.0000 0.0000 21904.2675 -27405.1661 309.5403 -49309.4335 -27240.1192 310.2066 -19.2510 8.5519 310537.4724 3.6904 3.8359 PRESSURE: 49954500 141.596 -27.804 82.824 -27.804 65.374 -345.224 82.824 -345.224 -283.149 GPRESSURE: 49954500 59.9382 44.6096 -79.3167 29.1791 329.124 -422.628 83.1736 -251.698 -324.619 PRESSAVG: 49954500 -8.98638 46.9313 -23.4899 46.9313 -10.3989 -50.7556 -23.4899 -50.7556 -44.8244 GPRESSAVG: 49954500 -6.81124 47.6063 -25.0127 47.3259 -11.5674 -50.729 -22.4094 -50.8609 -44.6078 TIMING: 49954500 CPU: 76148.3, 0.00845387/step Wall: 76148.3, 0.00845387/step, 0.106847 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49954500 1888.3863 10306.5579 6888.7433 88.5651 -68047.9226 -571.0360 0.0000 0.0000 21863.6052 -27583.1007 308.9656 -49446.7060 -27416.4684 309.7087 -25.3930 21.4809 309718.9262 -21.4032 -20.9955 WRITING COORDINATES TO DCD FILE AT STEP 49955000 WRITING COORDINATES TO RESTART FILE AT STEP 49955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49955000 38.4509 -33.7476 80.3117 -33.7476 143.986 -213.74 80.3117 -213.74 -343.592 GPRESSURE: 49955000 90.8026 -2.38946 46.2059 -13.4281 50.0231 -283.906 -103.775 -247.662 -226.473 PRESSAVG: 49955000 -45.7104 5.56057 28.4648 5.56057 5.48626 -15.7885 28.4648 -15.7885 -9.80484 GPRESSAVG: 49955000 -44.7979 6.37735 28.7349 7.75848 5.30499 -14.6913 27.5302 -15.6516 -8.7103 TIMING: 49955000 CPU: 76152.6, 0.00843686/step Wall: 76152.6, 0.00843686/step, 0.105461 hours remaining, 3852.597656 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: 49955000 1904.4653 10398.7305 6833.8101 78.9438 -67640.8558 -667.8555 0.0000 0.0000 21854.0478 -27238.7139 308.8306 -49092.7617 -27072.3632 310.5246 -53.7183 -28.5491 311487.8816 -16.6763 -16.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49955000 PRESSURE: 49955500 643.935 -252.254 -274.243 -252.254 -53.5385 -153.04 -274.243 -153.04 -503.118 GPRESSURE: 49955500 510.575 -171.169 -229.794 -236.303 56.2768 -149.907 -286.596 -157.053 -511.086 PRESSAVG: 49955500 2.565 64.5529 -18.6169 64.5529 13.3538 -43.5204 -18.6169 -43.5204 4.16414 GPRESSAVG: 49955500 1.51769 65.355 -21.525 64.4865 15.979 -44.2476 -18.354 -45.895 2.8842 TIMING: 49955500 CPU: 76156.8, 0.008425/step Wall: 76156.8, 0.008425/step, 0.104142 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49955500 1894.6539 10274.8569 6850.6104 80.0647 -67823.0408 -561.8549 0.0000 0.0000 21854.8199 -27429.8899 308.8415 -49284.7098 -27267.4131 310.0452 29.0928 18.5884 310585.1330 6.6943 6.7936 LDB: ============= START OF LOAD BALANCING ============== 76159 LDB: ============== END OF LOAD BALANCING =============== 76159 LDB: =============== DONE WITH MIGRATION ================ 76159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76159.3 LDB: Largest compute 754 load 0.039013 is 13.1% of average load 0.297847 LDB: Average compute 0.010202 is 3.4% of average load 0.297847 LDB: TIME 76159.3 LOAD: AVG 0.297847 MAX 0.319168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76159.3 LOAD: AVG 0.297847 MAX 0.319168 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76159.3 LOAD: AVG 0.297847 MAX 0.313694 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76159.3 LDB: =============== DONE WITH MIGRATION ================ 76159.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49956000 796.073 325.161 187.446 325.161 -790.382 60.0644 187.446 60.0644 275.797 GPRESSURE: 49956000 673.914 499.601 173.794 110.968 -613.586 -23.2575 103.893 -56.0371 267.492 PRESSAVG: 49956000 77.1424 30.2936 -61.1846 30.2936 9.92535 52.9152 -61.1846 52.9152 11.7567 GPRESSAVG: 49956000 78.8462 30.3012 -61.9414 32.1981 9.51279 54.451 -62.645 54.6449 11.1324 TIMING: 49956000 CPU: 76161, 0.00842598/step Wall: 76161, 0.00842598/step, 0.102984 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49956000 1849.8696 10320.2862 6862.1263 76.1879 -67750.3457 -724.7568 0.0000 0.0000 21884.5739 -27482.0587 309.2620 -49366.6326 -27318.8282 309.7412 93.8295 109.2734 310795.0947 32.9415 33.1638 PRESSURE: 49956500 -440.53 -197.215 -28.3992 -197.215 -614.812 120.337 -28.3992 120.337 -541.613 GPRESSURE: 49956500 -410.343 -53.3651 -49.0389 -38.8454 -594.041 71.021 76.4381 118.637 -574.873 PRESSAVG: 49956500 -1.66978 110.577 -29.0233 110.577 -6.39451 30.6244 -29.0233 30.6244 25.7145 GPRESSAVG: 49956500 -2.61982 110.748 -29.1279 109.434 -7.37778 32.6546 -28.3444 30.9729 24.5056 TIMING: 49956500 CPU: 76165.2, 0.00841597/step Wall: 76165.2, 0.00841597/step, 0.101693 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49956500 1908.7552 10328.8951 6907.8045 89.3857 -67512.0898 -821.2110 0.0000 0.0000 22122.4199 -26976.0405 312.6231 -49098.4603 -26798.3919 310.9574 -532.3182 -526.4193 311516.7961 5.8834 4.8360 PRESSURE: 49957000 44.3069 13.8536 -331.914 13.8536 254.025 169.759 -331.914 169.759 217.351 GPRESSURE: 49957000 95.9286 130.766 -192.87 -13.9007 347.905 261.441 -221.763 155.098 102.361 PRESSAVG: 49957000 -24.5455 35.7785 -21.6686 35.7785 -10.6679 20.9337 -21.6686 20.9337 -16.6038 GPRESSAVG: 49957000 -24.1095 37.3051 -22.7923 34.5736 -11.1393 21.3818 -21.3531 22.5873 -17.0101 TIMING: 49957000 CPU: 76169.4, 0.00844075/step Wall: 76169.4, 0.00844076/step, 0.10082 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49957000 1865.2732 10275.9682 6895.1646 79.9038 -67842.3795 -469.9839 0.0000 0.0000 21968.5457 -27227.5079 310.4486 -49196.0536 -27049.2139 311.6315 171.8945 182.0651 311306.3494 -17.2724 -17.4196 LDB: ============= START OF LOAD BALANCING ============== 76172.5 LDB: ============== END OF LOAD BALANCING =============== 76172.5 LDB: =============== DONE WITH MIGRATION ================ 76172.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76172.8 LDB: Largest compute 2937 load 0.039744 is 13.3% of average load 0.297986 LDB: Average compute 0.010207 is 3.4% of average load 0.297986 LDB: TIME 76172.8 LOAD: AVG 0.297986 MAX 0.322219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76172.8 LOAD: AVG 0.297986 MAX 0.322219 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76172.8 LOAD: AVG 0.297986 MAX 0.314253 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76172.8 LDB: =============== DONE WITH MIGRATION ================ 76172.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49957500 204.965 98.6368 67.9689 98.6368 -463.816 -173.409 67.9689 -173.409 -216.317 GPRESSURE: 49957500 130.234 34.612 -62.5114 291.169 -241.61 -209.603 123.898 -60.7517 -330.306 PRESSAVG: 49957500 2.6714 32.7611 32.9604 32.7611 9.76204 13.417 32.9604 13.417 -32.0375 GPRESSAVG: 49957500 2.35362 32.0475 32.4728 33.4896 9.75257 14.2069 30.7635 13.5896 -35.3921 TIMING: 49957500 CPU: 76173.6, 0.00843473/step Wall: 76173.6, 0.00843473/step, 0.0995766 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49957500 1844.7798 10227.4737 6899.8794 82.4492 -67503.9163 -849.3517 0.0000 0.0000 21822.0762 -27476.6096 308.3788 -49298.6859 -27313.1164 309.6076 -158.3894 -147.2276 310862.6424 -6.5347 -7.7620 PRESSURE: 49958000 -59.1498 341.75 -14.2082 341.75 -184.966 -588.258 -14.2082 -588.258 -218.139 GPRESSURE: 49958000 6.19327 193.957 -117.02 367.593 -153.533 -559.048 51.2382 -406.904 -224.144 PRESSAVG: 49958000 11.8591 49.4796 4.52537 49.4796 -25.6064 27.8068 4.52537 27.8068 28.7196 GPRESSAVG: 49958000 13.1119 48.4376 6.41161 48.5101 -25.833 27.2654 6.33596 27.6624 28.7006 TIMING: 49958000 CPU: 76177.8, 0.00839075/step Wall: 76177.8, 0.00839075/step, 0.0978921 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49958000 1853.8997 10318.1554 6856.0378 69.2773 -67822.4331 -594.6595 0.0000 0.0000 21768.2571 -27551.4653 307.6182 -49319.7223 -27377.3804 308.7566 -154.0850 -123.8277 311676.7578 4.9908 5.3265 PRESSURE: 49958500 -127.298 -151.601 68.0449 -151.601 -321.876 -258.468 68.0449 -258.468 -377.823 GPRESSURE: 49958500 -108.235 -90.0318 -119.119 -78.6651 -349.259 -278.596 46.8013 -272.586 -307.142 PRESSAVG: 49958500 -23.313 28.101 -23.6831 28.101 -6.81082 -9.30234 -23.6831 -9.30234 13.3557 GPRESSAVG: 49958500 -21.4995 26.6252 -23.6882 29.7905 -7.38636 -10.6544 -25.4839 -9.94279 16.8249 TIMING: 49958500 CPU: 76182, 0.00836696/step Wall: 76182, 0.00836696/step, 0.0964525 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49958500 1844.1316 10397.6052 6864.8217 71.0416 -68043.5044 -567.1641 0.0000 0.0000 21945.3883 -27487.6800 310.1214 -49433.0683 -27325.0582 307.8330 -275.6656 -254.8786 309867.5021 -5.5894 -4.0203 LDB: ============= START OF LOAD BALANCING ============== 76185.9 LDB: ============== END OF LOAD BALANCING =============== 76185.9 LDB: =============== DONE WITH MIGRATION ================ 76185.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76186.3 LDB: Largest compute 3186 load 0.039079 is 13.1% of average load 0.298870 LDB: Average compute 0.010261 is 3.4% of average load 0.298870 LDB: TIME 76186.3 LOAD: AVG 0.29887 MAX 0.32435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76186.3 LOAD: AVG 0.29887 MAX 0.32435 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76186.3 LOAD: AVG 0.29887 MAX 0.314977 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76186.3 LDB: =============== DONE WITH MIGRATION ================ 76186.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49959000 -113.683 191.033 151.172 191.033 -119.053 210.057 151.172 210.057 -261.532 GPRESSURE: 49959000 -158.367 59.9666 241.421 202.228 -3.89735 83.7358 264.356 235.018 -271.516 PRESSAVG: 49959000 22.6316 44.9607 -19.9796 44.9607 -36.6988 -22.81 -19.9796 -22.81 -5.812 GPRESSAVG: 49959000 23.8541 46.3717 -19.1558 45.2487 -35.4881 -23.1367 -19.0476 -20.3033 -7.52223 TIMING: 49959000 CPU: 76186.2, 0.00847078/step Wall: 76186.2, 0.00847078/step, 0.0964728 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49959000 1859.9323 10383.3725 6862.2572 72.8342 -67845.7378 -600.2090 0.0000 0.0000 21870.0229 -27397.5277 309.0563 -49267.5506 -27236.7732 310.4133 -164.7557 -144.5935 311023.9315 -6.6264 -6.3854 PRESSURE: 49959500 19.9784 210.345 28.7566 210.345 -319.945 104.989 28.7566 104.989 -369.488 GPRESSURE: 49959500 -41.2818 308.246 93.8553 332.178 -303.674 43.6222 87.275 125.748 -267.647 PRESSAVG: 49959500 1.60665 32.7446 12.6208 32.7446 -3.14522 -17.2902 12.6208 -17.2902 8.6526 GPRESSAVG: 49959500 1.57312 33.3332 12.8843 33.3728 -3.94087 -15.6905 14.6291 -18.1299 8.58747 TIMING: 49959500 CPU: 76190.5, 0.0084398/step Wall: 76190.5, 0.00843981/step, 0.0949478 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49959500 1890.0856 10387.2041 6928.6166 66.0071 -68005.3551 -496.4615 0.0000 0.0000 22059.8513 -27170.0520 311.7389 -49229.9032 -27000.5615 310.6514 -223.1513 -204.2012 310687.8407 2.3713 2.0732 WRITING COORDINATES TO DCD FILE AT STEP 49960000 WRITING COORDINATES TO RESTART FILE AT STEP 49960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49960000 -308.346 259.929 -4.09289 259.929 485.856 -379.177 -4.09289 -379.177 -41.4231 GPRESSURE: 49960000 -359.987 -50.5661 -26.132 199.517 513.117 -406.618 -16.4105 -195.502 -9.84217 PRESSAVG: 49960000 41.3029 39.1126 -9.37958 39.1126 -14.3981 -55.2072 -9.37958 -55.2072 26.1309 GPRESSAVG: 49960000 40.574 38.4849 -7.22357 38.5904 -14.9907 -56.3352 -7.82275 -54.9421 26.2871 TIMING: 49960000 CPU: 76194.7, 0.00843073/step Wall: 76194.7, 0.00843073/step, 0.0936748 hours remaining, 3852.597656 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: 49960000 1899.4576 10346.3943 6872.7226 86.3331 -67873.0687 -514.9564 0.0000 0.0000 21946.4476 -27236.6699 310.1363 -49183.1175 -27067.6592 311.1043 45.3624 47.7627 311870.0886 17.6786 17.2901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49960000 LDB: ============= START OF LOAD BALANCING ============== 76199.5 LDB: ============== END OF LOAD BALANCING =============== 76199.5 LDB: =============== DONE WITH MIGRATION ================ 76199.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76199.8 LDB: Largest compute 1888 load 0.038516 is 13.0% of average load 0.296746 LDB: Average compute 0.010187 is 3.4% of average load 0.296746 LDB: TIME 76199.8 LOAD: AVG 0.296746 MAX 0.321732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76199.9 LOAD: AVG 0.296746 MAX 0.321732 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76199.9 LOAD: AVG 0.296746 MAX 0.312459 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76199.9 LDB: =============== DONE WITH MIGRATION ================ 76199.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49960500 -523.906 -106.532 -204.445 -106.532 -225.138 -176.072 -204.445 -176.072 -153.732 GPRESSURE: 49960500 -526.475 -60.9224 -130.709 16.3959 -182.61 -122.054 -352.836 -312.275 -188.823 PRESSAVG: 49960500 16.9881 99.2392 22.7367 99.2392 -89.4604 34.1867 22.7367 34.1867 13.0551 GPRESSAVG: 49960500 17.2424 98.0047 24.0726 98.5776 -89.6187 33.5209 21.2882 33.5519 11.9685 TIMING: 49960500 CPU: 76199, 0.00857771/step Wall: 76199, 0.00857771/step, 0.0941166 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49960500 1937.7666 10350.9133 6884.4678 81.1856 -67750.4915 -572.3870 0.0000 0.0000 22059.2948 -27009.2504 311.7310 -49068.5452 -26837.0984 310.8949 -300.9255 -299.3024 312362.6667 -19.8057 -20.1359 PRESSURE: 49961000 -465.808 72.7365 43.1336 72.7365 39.6775 10.8298 43.1336 10.8298 -279.328 GPRESSURE: 49961000 -397.623 171.515 -15.3503 97.5298 71.4328 231.253 -183.444 133.387 -232.662 PRESSAVG: 49961000 -15.8245 48.655 34.6854 48.655 -47.6456 52.899 34.6854 52.899 17.1599 GPRESSAVG: 49961000 -14.2018 49.4819 34.9078 48.7899 -46.278 52.1393 36.4206 53.129 15.9387 TIMING: 49961000 CPU: 76203.2, 0.00837829/step Wall: 76203.2, 0.00837829/step, 0.0907649 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49961000 1914.3259 10327.5765 6874.3675 77.4325 -67932.0209 -569.7188 0.0000 0.0000 22015.0517 -27292.9856 311.1058 -49308.0373 -27118.3014 311.1384 -235.1527 -186.2839 311157.2415 -15.4367 -14.8470 PRESSURE: 49961500 513.657 89.4652 236.691 89.4652 107.432 -336.844 236.691 -336.844 373.992 GPRESSURE: 49961500 467.62 108.011 308.029 13.2828 293.95 -413.462 362.793 23.7486 303.987 PRESSAVG: 49961500 -24.6845 73.5012 -24.077 73.5012 17.3983 53.6313 -24.077 53.6313 5.64671 GPRESSAVG: 49961500 -25.3246 74.3361 -22.7817 73.4487 17.9787 53.3458 -25.335 53.1575 5.54203 TIMING: 49961500 CPU: 76207.3, 0.00836991/step Wall: 76207.3, 0.00836991/step, 0.0895115 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49961500 1871.8322 10404.2479 6950.5990 95.6319 -67811.2579 -659.6239 0.0000 0.0000 21931.9007 -27216.6702 309.9308 -49148.5709 -27039.5747 311.1400 331.6937 355.1858 310157.6938 -0.5465 -0.6013 LDB: ============= START OF LOAD BALANCING ============== 76212.9 LDB: ============== END OF LOAD BALANCING =============== 76212.9 LDB: =============== DONE WITH MIGRATION ================ 76212.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76213.3 LDB: Largest compute 1888 load 0.037738 is 12.6% of average load 0.299497 LDB: Average compute 0.010261 is 3.4% of average load 0.299497 LDB: TIME 76213.3 LOAD: AVG 0.299497 MAX 0.321831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76213.3 LOAD: AVG 0.299497 MAX 0.321831 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76213.3 LOAD: AVG 0.299497 MAX 0.315637 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76213.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76213.3 PRESSURE: 49962000 -538.89 -252.886 -4.7054 -252.886 -228.768 152.739 -4.7054 152.739 -655.471 GPRESSURE: 49962000 -366.21 -264.885 -14.4266 -352.816 -315.348 56.8933 18.3802 260.626 -731.507 PRESSAVG: 49962000 81.3268 77.2307 53.4327 77.2307 -6.81499 37.5421 53.4327 37.5421 33.5539 GPRESSAVG: 49962000 80.5447 75.8116 53.8023 76.2082 -6.17525 35.017 52.0838 37.3271 33.1509 TIMING: 49962000 CPU: 76211.6, 0.00842345/step Wall: 76211.6, 0.00842345/step, 0.0889142 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49962000 1878.8535 10329.3731 6925.2568 96.4352 -67928.4175 -561.5759 0.0000 0.0000 22069.9725 -27190.1023 311.8819 -49260.0748 -27014.6864 310.8266 -474.3764 -471.0217 310425.9518 36.0219 35.8401 PRESSURE: 49962500 -102.699 -308.58 -342.032 -308.58 595.236 -320.728 -342.032 -320.728 412.321 GPRESSURE: 49962500 -125.796 -151.21 -320.196 -224.78 625.547 -317.317 -225.486 -101.554 500.642 PRESSAVG: 49962500 50.4837 41.8168 -6.21192 41.8168 -34.4209 -13.8566 -6.21192 -13.8566 22.5393 GPRESSAVG: 49962500 50.8136 42.1101 -6.30287 44.0115 -33.0955 -13.9423 -3.99241 -14.9917 22.3596 TIMING: 49962500 CPU: 76215.7, 0.00837721/step Wall: 76215.7, 0.00837721/step, 0.0872626 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49962500 1878.2886 10469.0517 6910.3628 94.3345 -68258.1600 -393.5155 0.0000 0.0000 22120.7451 -27178.8927 312.5994 -49299.6378 -27005.6484 310.6164 301.6192 333.4643 309735.5585 12.8673 13.3592 PRESSURE: 49963000 24.9999 35.697 -119.857 35.697 134.663 192.931 -119.857 192.931 295.072 GPRESSURE: 49963000 -24.369 -233.934 -46.0406 11.0413 261.497 152.431 -90.31 256.859 239.469 PRESSAVG: 49963000 43.6931 67.8922 -35.8516 67.8922 -66.6148 -13.0912 -35.8516 -13.0912 39.5395 GPRESSAVG: 49963000 44.9597 67.7607 -37.8776 66.7997 -66.228 -12.2238 -36.3773 -13.1518 38.8807 TIMING: 49963000 CPU: 76220, 0.00843197/step Wall: 76220, 0.00843197/step, 0.0866619 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49963000 1894.7660 10422.5098 6936.2914 82.3444 -67875.7591 -626.5699 0.0000 0.0000 21963.6380 -27202.7795 310.3793 -49166.4175 -27022.6670 310.6695 151.5781 158.8659 309956.1071 5.5393 5.8708 PRESSURE: 49963500 -16.3501 681.979 -145.015 681.979 -61.7585 -80.1662 -145.015 -80.1662 -633.036 GPRESSURE: 49963500 -65.0494 554.589 -13.0594 612.342 -83.4668 -123.015 -162.778 -5.81703 -453.423 PRESSAVG: 49963500 44.2645 66.7049 -18.2058 66.7049 -9.34836 -13.1033 -18.2058 -13.1033 13.2233 GPRESSAVG: 49963500 44.4991 67.672 -19.1616 69.0943 -10.1293 -12.9677 -18.982 -14.6899 13.8401 TIMING: 49963500 CPU: 76224.1, 0.00837559/step Wall: 76224.1, 0.00837559/step, 0.0849192 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49963500 1886.1125 10431.2327 6906.3575 80.3640 -67895.7603 -530.5961 0.0000 0.0000 21967.0814 -27155.2083 310.4279 -49122.2897 -26978.2764 311.7260 -237.0482 -200.6465 310923.8675 16.0465 16.0700 LDB: ============= START OF LOAD BALANCING ============== 76226.4 LDB: ============== END OF LOAD BALANCING =============== 76226.4 LDB: =============== DONE WITH MIGRATION ================ 76226.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76226.7 LDB: Largest compute 754 load 0.042464 is 14.2% of average load 0.298151 LDB: Average compute 0.010243 is 3.4% of average load 0.298151 LDB: TIME 76226.7 LOAD: AVG 0.298151 MAX 0.319851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76226.7 LOAD: AVG 0.298151 MAX 0.319851 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76226.7 LOAD: AVG 0.298151 MAX 0.314322 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76226.7 LDB: =============== DONE WITH MIGRATION ================ 76226.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49964000 -398.245 374.708 -97.7875 374.708 -380.663 397.875 -97.7875 397.875 -250.68 GPRESSURE: 49964000 -341.802 277.837 -116.63 209.558 -381.314 354.023 72.9196 420.113 -219.231 PRESSAVG: 49964000 42.9053 26.5147 59.6683 26.5147 -73.4474 35.182 59.6683 35.182 23.907 GPRESSAVG: 49964000 43.111 26.0657 59.8702 27.1009 -72.8985 36.2249 59.3306 37.0348 24.5624 TIMING: 49964000 CPU: 76228.4, 0.00842874/step Wall: 76228.4, 0.00842873/step, 0.0842873 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49964000 1887.2282 10284.4817 6841.7234 100.5811 -67851.3627 -576.9377 0.0000 0.0000 22263.7313 -27050.5546 314.6200 -49314.2859 -26875.2594 310.8333 -343.1960 -314.1156 311356.3040 -2.2117 -1.7417 PRESSURE: 49964500 -183.931 -148.011 -440.962 -148.011 125.837 -436.899 -440.962 -436.899 -1022.1 GPRESSURE: 49964500 -46.9957 -172.744 -398.664 -111.606 65.5799 -484.139 -428.155 -318.458 -1027.01 PRESSAVG: 49964500 23.4631 -26.3326 5.05498 -26.3326 -64.9786 89.0355 5.05498 89.0355 11.8078 GPRESSAVG: 49964500 23.3022 -23.7312 4.95104 -26.7438 -64.526 88.4552 4.7226 90.4456 11.8485 TIMING: 49964500 CPU: 76232.5, 0.0083703/step Wall: 76232.5, 0.00837031/step, 0.0825405 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49964500 1885.2136 10318.8762 6859.6390 97.3905 -67490.1689 -717.4589 0.0000 0.0000 22061.3252 -26985.1832 311.7597 -49046.5084 -26806.3770 311.3548 -360.0639 -336.1421 311669.5299 -9.9026 -9.7918 WRITING COORDINATES TO DCD FILE AT STEP 49965000 WRITING COORDINATES TO RESTART FILE AT STEP 49965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49965000 -396.846 -64.9362 307.378 -64.9362 -109.431 516.541 307.378 516.541 -1078.09 GPRESSURE: 49965000 -490.807 -175.477 362.39 -117.978 -203.066 301.737 149.745 396.444 -862.742 PRESSAVG: 49965000 8.51893 -26.4557 -19.8816 -26.4557 -33.7588 72.2956 -19.8816 72.2956 -2.98839 GPRESSAVG: 49965000 7.98055 -25.8221 -19.4117 -27.7648 -33.633 71.8962 -19.4436 72.3997 -2.17175 TIMING: 49965000 CPU: 76236.8, 0.00844396/step Wall: 76236.8, 0.00844396/step, 0.0820941 hours remaining, 3852.597656 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: 49965000 1895.3806 10276.8675 6957.3161 86.3555 -67788.7368 -757.2442 0.0000 0.0000 22059.2046 -27270.8567 311.7298 -49330.0613 -27099.1766 310.7384 -528.1233 -518.8714 311669.6404 -9.4094 -9.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49965000 LDB: ============= START OF LOAD BALANCING ============== 76239.8 LDB: ============== END OF LOAD BALANCING =============== 76239.8 LDB: =============== DONE WITH MIGRATION ================ 76239.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76240.2 LDB: Largest compute 3186 load 0.037521 is 12.6% of average load 0.298731 LDB: Average compute 0.010248 is 3.4% of average load 0.298731 LDB: TIME 76240.2 LOAD: AVG 0.298731 MAX 0.322013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76240.2 LOAD: AVG 0.298731 MAX 0.322013 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76240.2 LOAD: AVG 0.298731 MAX 0.314375 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76240.2 LDB: =============== DONE WITH MIGRATION ================ 76240.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49965500 978.202 -130.654 -204.723 -130.654 149.077 268.066 -204.723 268.066 92.9243 GPRESSURE: 49965500 1094.25 -8.15519 -214.052 -192.623 80.0719 267.367 -6.16091 62.8373 67.0732 PRESSAVG: 49965500 -26.3649 -19.6402 -1.14765 -19.6402 64.8112 42.5576 -1.14765 42.5576 -6.26279 GPRESSAVG: 49965500 -26.8088 -20.2274 -1.73455 -21.8511 64.5883 45.1505 -1.12516 41.7591 -7.15846 TIMING: 49965500 CPU: 76241, 0.00841855/step Wall: 76241, 0.00841855/step, 0.0806778 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49965500 1828.8948 10466.6037 6917.8966 87.2063 -67976.3186 -585.5777 0.0000 0.0000 22006.1908 -27255.1041 310.9806 -49261.2949 -27082.3530 310.6366 406.7346 413.7993 308824.6900 10.7278 10.2070 PRESSURE: 49966000 -693.367 -188.292 -95.4383 -188.292 283.915 -144.324 -95.4383 -144.324 -233.515 GPRESSURE: 49966000 -643.876 -120.075 -103.805 -65.5491 257.977 -50.7169 -32.1748 -190.455 -241.527 PRESSAVG: 49966000 -44.2297 40.5927 -10.2461 40.5927 68.3578 12.6148 -10.2461 12.6148 -15.9746 GPRESSAVG: 49966000 -45.3776 40.6349 -10.8855 40.0995 68.6617 11.2298 -10.3038 13.3553 -16.9114 TIMING: 49966000 CPU: 76245.2, 0.00839963/step Wall: 76245.2, 0.00839963/step, 0.0793299 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49966000 1913.6879 10399.7449 6890.4475 81.1204 -67640.0980 -661.4695 0.0000 0.0000 21959.7190 -27056.8477 310.3239 -49016.5667 -26890.4614 310.6816 -214.3224 -209.1422 312040.0992 2.7179 2.1242 PRESSURE: 49966500 -171.081 -304.846 -43.1108 -304.846 -157.504 -137.789 -43.1108 -137.789 -68.1172 GPRESSURE: 49966500 -102.23 -279.295 9.0363 -209.815 -301.907 -89.3067 78.9504 -100.436 37.2033 PRESSAVG: 49966500 -44.9149 65.7887 -38.291 65.7887 -19.5101 -42.1445 -38.291 -42.1445 1.25049 GPRESSAVG: 49966500 -45.5062 65.402 -37.0389 65.0049 -19.3358 -41.5815 -36.4504 -41.5372 0.652614 TIMING: 49966500 CPU: 76249.4, 0.00838348/step Wall: 76249.4, 0.00838348/step, 0.078013 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49966500 1859.4167 10409.0396 6859.3253 87.8914 -67545.6205 -791.6216 0.0000 0.0000 21945.7136 -27175.8555 310.1260 -49121.5691 -26996.3551 310.9657 -132.2340 -122.3111 311017.4011 -21.0582 -21.3965 LDB: ============= START OF LOAD BALANCING ============== 76253.3 LDB: ============== END OF LOAD BALANCING =============== 76253.3 LDB: =============== DONE WITH MIGRATION ================ 76253.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76253.6 LDB: Largest compute 3186 load 0.038525 is 12.9% of average load 0.299271 LDB: Average compute 0.010217 is 3.4% of average load 0.299271 LDB: TIME 76253.6 LOAD: AVG 0.299271 MAX 0.322286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76253.6 LOAD: AVG 0.299271 MAX 0.322286 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76253.6 LOAD: AVG 0.299271 MAX 0.31542 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76253.6 LDB: =============== DONE WITH MIGRATION ================ 76253.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49967000 -104.526 231.119 -134.126 231.119 15.6596 -125.151 -134.126 -125.151 -371.411 GPRESSURE: 49967000 -94.2917 161.075 -112.068 227.853 -31.6352 -134.281 -296.749 -51.5714 -269.061 PRESSAVG: 49967000 -8.32849 1.4745 0.632923 1.4745 2.70014 -43.3101 0.632923 -43.3101 -16.4274 GPRESSAVG: 49967000 -10.0167 4.26834 0.454477 1.91989 2.91953 -43.8107 -1.40934 -41.7881 -15.4691 TIMING: 49967000 CPU: 76253.6, 0.00843497/step Wall: 76253.6, 0.00843496/step, 0.0773205 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49967000 1843.6095 10382.8276 6920.7445 86.4208 -67677.4570 -820.3876 0.0000 0.0000 21834.9592 -27429.2831 308.5608 -49264.2423 -27250.1839 309.5625 -153.4257 -131.6626 310820.2050 -7.3519 -7.5221 PRESSURE: 49967500 54.7266 39.9986 12.0693 39.9986 386.267 -59.8761 12.0693 -59.8761 -225.98 GPRESSURE: 49967500 64.2202 -138.223 -113.973 132.433 308.682 50.9493 144.049 -53.8307 -96.759 PRESSAVG: 49967500 10.389 29.1321 -19.4143 29.1321 43.6751 -30.2896 -19.4143 -30.2896 29.466 GPRESSAVG: 49967500 10.072 27.4823 -19.5576 30.7718 42.2591 -29.4266 -18.9571 -30.8052 27.8493 TIMING: 49967500 CPU: 76257.8, 0.00837136/step Wall: 76257.8, 0.00837136/step, 0.0755748 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49967500 1815.0486 10472.8194 6886.6807 87.9135 -67448.3163 -844.9349 0.0000 0.0000 21792.3559 -27238.4330 307.9588 -49030.7890 -27065.2070 309.6387 71.6711 92.0476 311481.5201 27.8434 26.7268 PRESSURE: 49968000 339.615 -14.7041 52.6433 -14.7041 312.898 14.7769 52.6433 14.7769 867.195 GPRESSURE: 49968000 335.931 -53.1786 65.6317 126.888 543.334 -47.4338 28.3509 -30.9306 763.567 PRESSAVG: 49968000 -19.9084 49.3071 36.3544 49.3071 -3.50577 3.18932 36.3544 3.18932 -0.774673 GPRESSAVG: 49968000 -19.0904 49.0118 39.1581 48.599 -3.41018 4.79314 36.9649 4.24631 -0.681182 TIMING: 49968000 CPU: 76262, 0.00839559/step Wall: 76262, 0.00839559/step, 0.0746274 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49968000 1865.2027 10336.1745 6890.6802 85.9544 -67897.8338 -421.1245 0.0000 0.0000 21925.1758 -27215.7705 309.8357 -49140.9464 -27039.1381 310.1296 506.5691 547.6108 311039.4325 -8.0629 -7.7272 LDB: ============= START OF LOAD BALANCING ============== 76266.7 LDB: ============== END OF LOAD BALANCING =============== 76266.7 LDB: =============== DONE WITH MIGRATION ================ 76266.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76267 LDB: Largest compute 91 load 0.037402 is 12.6% of average load 0.297170 LDB: Average compute 0.010189 is 3.4% of average load 0.297170 LDB: TIME 76267 LOAD: AVG 0.29717 MAX 0.321485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76267.1 LOAD: AVG 0.29717 MAX 0.321485 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76267.1 LOAD: AVG 0.29717 MAX 0.312735 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76267.1 LDB: =============== DONE WITH MIGRATION ================ 76267.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49968500 147.059 -159.565 58.2187 -159.565 -168.044 -154.79 58.2187 -154.79 -570.308 GPRESSURE: 49968500 86.8648 -161.505 121.1 -259.392 -115.657 -73.2063 100.056 46.6428 -546.649 PRESSAVG: 49968500 18.5182 71.2432 -34.3654 71.2432 -32.1173 -43.2493 -34.3654 -43.2493 47.1397 GPRESSAVG: 49968500 20.275 69.5694 -33.9464 71.942 -32.1678 -42.7234 -35.6956 -43.8319 46.6234 TIMING: 49968500 CPU: 76266.2, 0.00839663/step Wall: 76266.2, 0.00839663/step, 0.0734705 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49968500 1908.6872 10371.0853 6869.5708 82.0477 -67739.2123 -615.8251 0.0000 0.0000 22061.9556 -27061.6907 311.7686 -49123.6464 -26893.6477 310.6737 -197.0976 -191.8137 311867.4037 11.1802 11.5768 PRESSURE: 49969000 -68.2991 357.729 -348.785 357.729 23.0572 -102.268 -348.785 -102.268 -688.352 GPRESSURE: 49969000 -115.392 412.329 -448.555 238.578 -16.0306 -53.7852 -308.713 32.4693 -597.979 PRESSAVG: 49969000 14.4812 49.1491 -18.0049 49.1491 25.3421 -61.049 -18.0049 -61.049 -11.6806 GPRESSAVG: 49969000 13.6149 49.948 -20.5471 47.1829 27.1837 -61.4885 -18.2986 -62.6562 -10.5588 TIMING: 49969000 CPU: 76270.3, 0.0083519/step Wall: 76270.3, 0.00835189/step, 0.0719191 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49969000 1888.3520 10434.7741 6822.8549 87.2937 -67557.0982 -750.5741 0.0000 0.0000 22168.3786 -26906.0190 313.2726 -49074.3976 -26728.0412 311.8782 -244.5314 -243.1336 311529.1424 9.3809 10.0799 PRESSURE: 49969500 -480.207 -99.84 -141.555 -99.84 -56.0922 194.736 -141.555 194.736 -609.724 GPRESSURE: 49969500 -308.282 -150.599 -247.008 22.7522 -243.959 220.438 -169.581 45.6284 -531.82 PRESSAVG: 49969500 6.96757 -34.8714 103.064 -34.8714 31.3573 -107.702 103.064 -107.702 5.12827 GPRESSAVG: 49969500 6.762 -35.1109 102.577 -33.9619 31.3071 -108.083 99.7823 -103.849 3.98033 TIMING: 49969500 CPU: 76274.5, 0.008371/step Wall: 76274.5, 0.008371/step, 0.070921 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49969500 1906.7878 10348.5452 6866.7953 84.6013 -67611.2601 -637.1605 0.0000 0.0000 22118.9882 -26922.7029 312.5746 -49041.6911 -26745.5571 312.3433 -382.0077 -361.3535 312071.8567 14.4844 14.0165 LDB: ============= START OF LOAD BALANCING ============== 76280.1 LDB: ============== END OF LOAD BALANCING =============== 76280.1 LDB: =============== DONE WITH MIGRATION ================ 76280.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76280.4 LDB: Largest compute 1532 load 0.042419 is 14.3% of average load 0.297383 LDB: Average compute 0.010189 is 3.4% of average load 0.297383 LDB: TIME 76280.4 LOAD: AVG 0.297383 MAX 0.318283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76280.4 LOAD: AVG 0.297383 MAX 0.318283 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76280.4 LOAD: AVG 0.297383 MAX 0.313575 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76280.4 LDB: =============== DONE WITH MIGRATION ================ 76280.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49970000 WRITING COORDINATES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49970000 258.349 220.089 -82.3742 220.089 143.357 77.1059 -82.3742 77.1059 110.392 GPRESSURE: 49970000 263.293 171.43 -10.1852 166.061 273.398 -8.75474 3.14848 78.5376 96.4324 PRESSAVG: 49970000 -43.8355 -2.57795 91.6106 -2.57795 21.2395 -61.7969 91.6106 -61.7969 5.08942 GPRESSAVG: 49970000 -42.7318 -2.72455 89.8912 -1.15747 22.107 -59.4286 93.841 -61.5311 4.19636 TIMING: 49970000 CPU: 76278.7, 0.00837156/step Wall: 76278.7, 0.00837156/step, 0.069763 hours remaining, 3852.597656 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: 49970000 1874.8063 10462.5768 6895.8150 85.8568 -67708.9877 -587.3771 0.0000 0.0000 22162.2982 -26815.0116 313.1866 -48977.3098 -26646.7376 312.4542 170.6993 211.0409 312347.8519 -5.8355 -5.4762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49970000 PRESSURE: 49970500 -98.3163 -279.545 -248.446 -279.545 21.3602 -357.608 -248.446 -357.608 -202.499 GPRESSURE: 49970500 77.7967 -250.724 -219.331 -76.4281 -81.1041 -254.184 -112.623 -367.572 -226.909 PRESSAVG: 49970500 -44.9434 23.7818 37.8699 23.7818 55.2297 -56.7338 37.8699 -56.7338 1.3582 GPRESSAVG: 49970500 -45.0093 24.1846 38.9522 24.2905 53.9779 -57.2366 39.2675 -56.7024 1.43864 TIMING: 49970500 CPU: 76282.9, 0.00831838/step Wall: 76282.9, 0.00831838/step, 0.0681645 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49970500 1869.0561 10453.9515 6921.3173 80.3909 -67811.2931 -671.5027 0.0000 0.0000 22062.3244 -27095.7558 311.7738 -49158.0801 -26913.9456 311.6175 -93.1519 -76.7388 312293.8404 3.8815 3.4691 PRESSURE: 49971000 -134.816 255.089 -49.0519 255.089 191.209 -445.823 -49.0519 -445.823 194.196 GPRESSURE: 49971000 48.6215 395.375 -35.6642 132.057 170.925 -501.641 102.627 -375.562 90.3273 PRESSAVG: 49971000 -28.7162 -29.4903 67.8501 -29.4903 -10.3332 14.6936 67.8501 14.6936 2.97025 GPRESSAVG: 49971000 -29.8094 -30.5382 68.7961 -30.3678 -8.35236 14.15 68.9198 15.6063 2.1542 TIMING: 49971000 CPU: 76287, 0.00829686/step Wall: 76287, 0.00829686/step, 0.0668358 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49971000 1856.0672 10539.4164 6873.8050 87.1682 -67756.6056 -618.2858 0.0000 0.0000 21874.5398 -27143.8948 309.1202 -49018.4347 -26965.3120 311.3819 83.5294 103.2912 310464.5924 -12.0264 -12.0025 PRESSURE: 49971500 -191.135 -218.114 36.0839 -218.114 -449.042 51.7205 36.0839 51.7205 984.674 GPRESSURE: 49971500 -204.937 -269.861 46.0187 -123.685 -406.062 -168.535 -46.2226 209.635 974.713 PRESSAVG: 49971500 -28.8444 20.6491 103.893 20.6491 47.7445 -25.0293 103.893 -25.0293 20.6364 GPRESSAVG: 49971500 -28.4732 18.9464 101.182 20.9288 47.8253 -24.6638 103.722 -25.1136 20.5331 TIMING: 49971500 CPU: 76291.2, 0.00833434/step Wall: 76291.2, 0.00833434/step, 0.0659802 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49971500 1876.2829 10395.9080 6925.8869 79.8213 -67887.6407 -531.0675 0.0000 0.0000 21943.7125 -27197.0966 310.0977 -49140.8091 -27020.5855 310.9462 114.8321 121.2380 310059.7575 13.1789 13.2951 LDB: ============= START OF LOAD BALANCING ============== 76293.4 LDB: ============== END OF LOAD BALANCING =============== 76293.4 LDB: =============== DONE WITH MIGRATION ================ 76293.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76293.8 LDB: Largest compute 3186 load 0.039582 is 13.3% of average load 0.297271 LDB: Average compute 0.010226 is 3.4% of average load 0.297271 LDB: TIME 76293.8 LOAD: AVG 0.297271 MAX 0.32216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76293.8 LOAD: AVG 0.297271 MAX 0.32216 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76293.8 LOAD: AVG 0.297271 MAX 0.31289 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76293.8 LDB: =============== DONE WITH MIGRATION ================ 76293.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49972000 -459.79 -65.7006 -106.848 -65.7006 -83.7211 69.6669 -106.848 69.6669 -513.561 GPRESSURE: 49972000 -356.208 -36.7432 -133.037 -90.91 -181.886 230.431 -8.18185 40.7313 -448.236 PRESSAVG: 49972000 -39.6945 -10.8587 44.1832 -10.8587 25.8367 -10.9273 44.1832 -10.9273 24.7416 GPRESSAVG: 49972000 -39.4807 -10.6762 42.6832 -10.5994 25.2209 -12.3579 43.2473 -9.09023 23.8347 TIMING: 49972000 CPU: 76295.4, 0.00836524/step Wall: 76295.4, 0.00836524/step, 0.065063 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49972000 1914.5573 10356.0072 6863.7349 76.9844 -67775.3942 -654.4162 0.0000 0.0000 22069.7759 -27148.7506 311.8791 -49218.5266 -26992.0656 310.7543 -352.3574 -328.7767 312284.9182 3.6279 3.1917 PRESSURE: 49972500 115.209 -42.2139 -248.297 -42.2139 -32.2428 -5.44627 -248.297 -5.44627 -124.381 GPRESSURE: 49972500 154.407 2.26352 -194.814 87.9753 8.24823 -19.6893 -178.749 165.961 -156.267 PRESSAVG: 49972500 -74.9024 57.491 -2.03896 57.491 61.1814 -76.7491 -2.03896 -76.7491 28.8121 GPRESSAVG: 49972500 -74.5334 56.5541 -1.93178 58.8538 60.9264 -76.1822 -1.81685 -77.6557 29.2246 TIMING: 49972500 CPU: 76299.6, 0.00836435/step Wall: 76299.6, 0.00836435/step, 0.0638943 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49972500 1845.5799 10419.0181 6897.9756 79.9357 -67858.6648 -592.7540 0.0000 0.0000 21860.6137 -27348.2958 308.9234 -49208.9095 -27185.0976 310.5435 -13.8050 2.1293 311361.3741 5.0304 5.2059 PRESSURE: 49973000 -331.64 -108.114 -172.38 -108.114 -150.151 46.0137 -172.38 46.0137 72.0431 GPRESSURE: 49973000 -326.767 -81.8134 -252.49 -73.3902 -230.264 82.6321 -158.161 154.949 147.013 PRESSAVG: 49973000 -54.7764 18.9523 -36.5437 18.9523 48.445 -9.42307 -36.5437 -9.42307 25.3599 GPRESSAVG: 49973000 -54.6347 20.9873 -36.3697 19.1828 48.464 -7.60917 -37.6055 -10.9402 25.5549 TIMING: 49973000 CPU: 76303.8, 0.00840787/step Wall: 76303.8, 0.00840787/step, 0.063059 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49973000 1839.9193 10304.4461 6856.9885 91.3045 -67654.3994 -805.8156 0.0000 0.0000 21930.5312 -27437.0254 309.9114 -49367.5566 -27268.8015 309.5257 -136.5828 -136.6728 311352.5420 6.3428 6.4614 LDB: ============= START OF LOAD BALANCING ============== 76306.8 LDB: ============== END OF LOAD BALANCING =============== 76306.8 LDB: =============== DONE WITH MIGRATION ================ 76306.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76307.2 LDB: Largest compute 754 load 0.038861 is 13.1% of average load 0.297090 LDB: Average compute 0.010197 is 3.4% of average load 0.297090 LDB: TIME 76307.2 LOAD: AVG 0.29709 MAX 0.327989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76307.2 LOAD: AVG 0.29709 MAX 0.327989 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76307.2 LOAD: AVG 0.29709 MAX 0.312929 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76307.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76307.2 PRESSURE: 49973500 -80.0993 -78.6861 174.014 -78.6861 32.7178 -368.468 174.014 -368.468 -119.176 GPRESSURE: 49973500 -49.3005 -91.1396 234.278 -83.1256 102.007 -492.117 203.989 -265.502 -103.443 PRESSAVG: 49973500 -4.71793 -3.87403 -18.825 -3.87403 6.91943 70.344 -18.825 70.344 -28.1447 GPRESSAVG: 49973500 -6.2282 -5.96932 -19.3211 -1.10583 5.50365 68.8752 -17.0868 70.8003 -27.053 TIMING: 49973500 CPU: 76307.9, 0.00838481/step Wall: 76307.9, 0.00838481/step, 0.0617215 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49973500 1859.7273 10350.1550 6913.6404 83.4318 -67718.2871 -724.9979 0.0000 0.0000 21969.0812 -27267.2493 310.4562 -49236.3305 -27093.0341 309.3210 -55.5190 -16.9122 310569.8353 -8.6477 -9.2592 PRESSURE: 49974000 -593.407 75.6884 110.44 75.6884 -43.3532 -576.041 110.44 -576.041 -226.701 GPRESSURE: 49974000 -508.583 131.883 157.338 -82.6106 -143.68 -627.663 192.29 -342.04 -70.0796 PRESSAVG: 49974000 69.1644 0.856386 -6.95501 0.856386 14.9821 -52.9097 -6.95501 -52.9097 -38.9885 GPRESSAVG: 49974000 68.7767 1.10656 -7.18007 -1.16522 14.7457 -52.8108 -3.98186 -51.1856 -38.5496 TIMING: 49974000 CPU: 76312.1, 0.00832105/step Wall: 76312.1, 0.00832105/step, 0.0600965 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49974000 1884.8641 10472.3931 6890.4236 77.1388 -67527.2992 -784.9349 0.0000 0.0000 21712.6250 -27274.7895 306.8321 -48987.4145 -27100.1184 310.1621 -287.8203 -240.7810 311231.2678 15.0527 14.9909 PRESSURE: 49974500 37.4616 -41.9342 56.8047 -41.9342 -652.496 -74.359 56.8047 -74.359 45.4627 GPRESSURE: 49974500 -19.192 71.9089 35.9619 -149.128 -546.156 -238.582 104.707 -267.575 94.7188 PRESSAVG: 49974500 -55.5945 -4.79604 -0.482694 -4.79604 11.6197 -24.2012 -0.482694 -24.2012 1.38829 GPRESSAVG: 49974500 -55.6586 -5.76224 -1.06052 -4.39032 12.315 -22.0429 -0.318927 -25.1117 -0.684895 TIMING: 49974500 CPU: 76316.3, 0.00838486/step Wall: 76316.3, 0.00838486/step, 0.0593928 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49974500 1860.0283 10331.6502 6883.4034 87.2163 -67724.3950 -716.0749 0.0000 0.0000 21980.4193 -27297.7524 310.6164 -49278.1717 -27121.8088 310.0060 -189.8573 -156.8765 311085.0751 -14.1955 -14.6762 LDB: ============= START OF LOAD BALANCING ============== 76320.2 LDB: ============== END OF LOAD BALANCING =============== 76320.2 LDB: =============== DONE WITH MIGRATION ================ 76320.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76320.6 LDB: Largest compute 3228 load 0.037783 is 12.7% of average load 0.297362 LDB: Average compute 0.010206 is 3.4% of average load 0.297362 LDB: TIME 76320.6 LOAD: AVG 0.297362 MAX 0.320827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76320.6 LOAD: AVG 0.297362 MAX 0.320827 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76320.6 LOAD: AVG 0.297362 MAX 0.312996 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76320.6 LDB: =============== DONE WITH MIGRATION ================ 76320.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49975000 WRITING COORDINATES TO RESTART FILE AT STEP 49975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49975000 215.845 -3.09158 -15.6014 -3.09158 -132.765 109.759 -15.6014 109.759 -156.83 GPRESSURE: 49975000 276.244 64.1554 -42.2808 -357.877 -120.23 293.354 -159.266 -7.84659 -251.354 PRESSAVG: 49975000 -39.9396 10.1855 16.9721 10.1855 12.3177 -45.9949 16.9721 -45.9949 -20.6795 GPRESSAVG: 49975000 -38.3816 10.3217 15.3501 9.92002 13.4876 -45.5222 14.4377 -43.8739 -20.0424 TIMING: 49975000 CPU: 76320.5, 0.00846935/step Wall: 76320.5, 0.00846935/step, 0.0588149 hours remaining, 3852.597656 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: 49975000 1898.2103 10248.9453 6923.1445 79.5737 -67694.5680 -718.0185 0.0000 0.0000 21951.7728 -27310.9399 310.2116 -49262.7127 -27137.2911 310.2434 -24.5834 -31.7799 311145.6013 -16.1004 -14.9788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49975000 PRESSURE: 49975500 108.911 -12.5076 322.828 -12.5076 -19.1161 291.88 322.828 291.88 401.412 GPRESSURE: 49975500 104.212 102.563 314.905 108.513 250.212 237.894 238.949 223.372 217.822 PRESSAVG: 49975500 -41.0612 41.2284 68.2627 41.2284 92.0269 4.10957 68.2627 4.10957 19.1858 GPRESSAVG: 49975500 -40.1244 42.7733 70.2667 39.2551 91.2807 4.70814 66.9008 4.85059 19.238 TIMING: 49975500 CPU: 76324.7, 0.00836249/step Wall: 76324.7, 0.00836249/step, 0.0569114 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49975500 1845.4411 10408.3916 6883.2017 81.5693 -68054.1313 -645.7986 0.0000 0.0000 21969.4485 -27511.8777 310.4614 -49481.3262 -27343.5446 309.7104 163.7357 190.7487 309999.5115 23.3838 23.4648 PRESSURE: 49976000 -40.4301 -273.448 503.061 -273.448 -106.577 -102.869 503.061 -102.869 901.604 GPRESSURE: 49976000 -45.7366 -129.542 309.147 -256.2 -35.1621 -75.4122 325.935 140.733 908.149 PRESSAVG: 49976000 -31.8967 37.7559 91.6252 37.7559 42.4419 -10.6821 91.6252 -10.6821 -11.8761 GPRESSAVG: 49976000 -33.0142 38.9127 91.9955 39.8795 44.0929 -10.674 91.4742 -11.8942 -9.47269 TIMING: 49976000 CPU: 76328.9, 0.00834168/step Wall: 76328.9, 0.00834168/step, 0.0556112 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49976000 1855.7648 10375.6681 6906.0165 76.0048 -67573.8183 -751.1699 0.0000 0.0000 21926.9591 -27184.5748 309.8609 -49111.5339 -27013.0208 310.9731 251.5325 275.7501 311812.2412 -0.4437 0.5354 LDB: ============= START OF LOAD BALANCING ============== 76333.6 LDB: ============== END OF LOAD BALANCING =============== 76333.6 LDB: =============== DONE WITH MIGRATION ================ 76333.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76334 LDB: Largest compute 754 load 0.039011 is 13.2% of average load 0.296345 LDB: Average compute 0.010172 is 3.4% of average load 0.296345 LDB: TIME 76334 LOAD: AVG 0.296345 MAX 0.316932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76334 LOAD: AVG 0.296345 MAX 0.316932 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76334 LOAD: AVG 0.296345 MAX 0.312405 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76334 LDB: =============== DONE WITH MIGRATION ================ 76334 Info: useSync: 1 useProxySync: 0 PRESSURE: 49976500 -10.5529 309.154 65.5461 309.154 -367.681 -93.7678 65.5461 -93.7678 238.246 GPRESSURE: 49976500 83.3671 268.601 179.35 43.3369 -52.4942 -115.63 106.984 -14.4518 -138.837 PRESSAVG: 49976500 -32.2791 67.4127 69.4037 67.4127 31.6219 -53.7131 69.4037 -53.7131 5.88859 GPRESSAVG: 49976500 -32.8166 67.7548 70.6022 67.0842 30.4358 -54.3866 66.9602 -52.8888 5.57158 TIMING: 49976500 CPU: 76333.1, 0.00840272/step Wall: 76333.1, 0.00840272/step, 0.0548511 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49976500 1845.2080 10369.8758 6876.8778 83.0984 -67685.0795 -525.9219 0.0000 0.0000 21887.9080 -27148.0334 309.3091 -49035.9415 -26980.1714 310.4449 -46.6624 -35.9882 312542.4737 1.7438 1.0636 PRESSURE: 49977000 -80.7214 71.2429 -162.694 71.2429 -283.423 270.411 -162.694 270.411 359.792 GPRESSURE: 49977000 -19.7034 5.37433 -153.421 -101.281 -329.375 383.33 45.8368 160.88 380.805 PRESSAVG: 49977000 -30.2187 75.6503 48.211 75.6503 38.6875 -39.5991 48.211 -39.5991 8.75746 GPRESSAVG: 49977000 -30.8355 74.214 47.9717 74.6393 38.1096 -39.0371 44.8545 -39.515 7.62059 TIMING: 49977000 CPU: 76337.3, 0.00835353/step Wall: 76337.3, 0.00835353/step, 0.0533698 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49977000 1847.1383 10402.8989 6833.0231 80.6625 -67513.9114 -638.8903 0.0000 0.0000 22024.5543 -26964.5247 311.2401 -48989.0790 -26790.7709 311.1430 -1.4511 10.5754 311919.0644 5.7421 4.9649 PRESSURE: 49977500 359.868 334.523 -166.248 334.523 218.453 108.387 -166.248 108.387 -208.97 GPRESSURE: 49977500 188.986 209.795 -251.519 281.172 372.758 -11.7637 -22.4098 264.161 -100.337 PRESSAVG: 49977500 -14.9232 57.6432 77.9254 57.6432 -36.4052 -7.2896 77.9254 -7.2896 -7.10433 GPRESSAVG: 49977500 -13.0933 58.1597 76.0744 57.5129 -36.8844 -8.4931 80.1389 -5.65847 -6.16998 TIMING: 49977500 CPU: 76341.4, 0.00832506/step Wall: 76341.4, 0.00832506/step, 0.0520316 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49977500 1860.5687 10347.1547 6874.7001 85.5276 -67737.0106 -575.6310 0.0000 0.0000 22160.1574 -26984.5332 313.1564 -49144.6905 -26819.5329 311.6065 123.1170 153.8024 312463.7975 -19.4776 -18.7159 LDB: ============= START OF LOAD BALANCING ============== 76347 LDB: ============== END OF LOAD BALANCING =============== 76347 LDB: =============== DONE WITH MIGRATION ================ 76347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76347.3 LDB: Largest compute 3186 load 0.037930 is 12.8% of average load 0.297354 LDB: Average compute 0.010213 is 3.4% of average load 0.297354 LDB: TIME 76347.3 LOAD: AVG 0.297354 MAX 0.320713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76347.3 LOAD: AVG 0.297354 MAX 0.320713 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76347.3 LOAD: AVG 0.297354 MAX 0.312658 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76347.3 LDB: =============== DONE WITH MIGRATION ================ 76347.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49978000 304.292 -20.328 261.266 -20.328 293.141 91.7374 261.266 91.7374 -223.74 GPRESSURE: 49978000 139.188 241.4 340.101 -90.2897 290.693 272.627 179.894 218.758 -66.6328 PRESSAVG: 49978000 -4.22041 -35.4524 10.6806 -35.4524 5.90427 -12.9779 10.6806 -12.9779 -27.5085 GPRESSAVG: 49978000 -3.24374 -35.4879 13.8619 -34.2694 5.32445 -13.1352 9.58349 -13.8676 -27.1103 TIMING: 49978000 CPU: 76345.6, 0.00834743/step Wall: 76345.6, 0.00834743/step, 0.0510121 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49978000 1863.1949 10325.3588 6868.6488 82.9439 -67743.1090 -602.8688 0.0000 0.0000 21827.6964 -27378.1349 308.4582 -49205.8314 -27208.9080 310.6657 124.5646 121.0826 310517.8930 -8.6082 -8.3432 PRESSURE: 49978500 -359.713 -303.004 57.6618 -303.004 -198.152 -377.315 57.6618 -377.315 180.741 GPRESSURE: 49978500 -389.591 -271.127 87.0357 -349.715 -328.666 -387.4 163.647 -303.075 284.772 PRESSAVG: 49978500 -7.5575 0.454603 -2.47057 0.454603 14.7576 -27.3004 -2.47057 -27.3004 18.3151 GPRESSAVG: 49978500 -7.40646 -2.1762 -3.4891 0.13593 13.6276 -28.4527 0.695548 -24.255 18.4489 TIMING: 49978500 CPU: 76349.8, 0.0083139/step Wall: 76349.8, 0.0083139/step, 0.0496524 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49978500 1860.8692 10392.7912 6922.7874 79.0351 -67746.2498 -721.0353 0.0000 0.0000 21873.2366 -27338.5656 309.1018 -49211.8021 -27165.0484 309.2065 -125.7077 -144.4947 311832.8927 8.5051 8.2234 PRESSURE: 49979000 -399.107 369.776 -99.3488 369.776 -89.9482 131.242 -99.3488 131.242 356.967 GPRESSURE: 49979000 -297.983 249.367 -172.977 287.405 -95.6893 172.647 -97.8392 107.249 279.333 PRESSAVG: 49979000 -21.7798 21.4909 103.731 21.4909 25.5029 8.71764 103.731 8.71764 13.4034 GPRESSAVG: 49979000 -20.3279 22.6519 104.612 20.0522 27.116 7.19015 103.025 6.05431 12.4832 TIMING: 49979000 CPU: 76354, 0.00838774/step Wall: 76354, 0.00838774/step, 0.0489285 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49979000 1849.6855 10292.7310 6879.3124 89.4773 -67529.5679 -746.8700 0.0000 0.0000 21890.5651 -27274.6667 309.3466 -49165.2318 -27096.4762 309.4332 -44.0293 -38.1131 310900.1867 5.7088 6.4237 PRESSURE: 49979500 114.501 213.616 -74.2321 213.616 -396.581 103.625 -74.2321 103.625 -234.172 GPRESSURE: 49979500 206.94 203.123 -50.6805 128.879 -439.942 54.511 -70.7134 -65.8333 -207.923 PRESSAVG: 49979500 17.2134 15.7866 -13.2233 15.7866 -10.5646 -33.8258 -13.2233 -33.8258 -0.432534 GPRESSAVG: 49979500 19.4798 17.8267 -11.8728 15.5758 -9.98864 -34.0967 -13.9183 -36.8612 -1.91898 TIMING: 49979500 CPU: 76358.1, 0.00836865/step Wall: 76358.1, 0.00836865/step, 0.0476548 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49979500 1851.7809 10330.4413 6850.5210 83.5918 -67416.6801 -790.4125 0.0000 0.0000 21866.2123 -27224.5453 309.0025 -49090.7576 -27051.7983 309.2425 -172.0840 -146.9748 311753.2812 2.0721 2.5241 LDB: ============= START OF LOAD BALANCING ============== 76360.4 LDB: ============== END OF LOAD BALANCING =============== 76360.4 LDB: =============== DONE WITH MIGRATION ================ 76360.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76360.7 LDB: Largest compute 2945 load 0.039776 is 13.4% of average load 0.296948 LDB: Average compute 0.010197 is 3.4% of average load 0.296948 LDB: TIME 76360.7 LOAD: AVG 0.296948 MAX 0.318631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76360.7 LOAD: AVG 0.296948 MAX 0.318631 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76360.7 LOAD: AVG 0.296948 MAX 0.312649 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76360.7 LDB: =============== DONE WITH MIGRATION ================ 76360.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49980000 WRITING COORDINATES TO RESTART FILE AT STEP 49980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49980000 -664.125 -117.232 327.917 -117.232 273.121 -266.042 327.917 -266.042 118.991 GPRESSURE: 49980000 -518.903 -119.756 228.999 -3.20331 247.497 -396.493 219.755 -266.524 77.1969 PRESSAVG: 49980000 44.9477 32.4443 10.5789 32.4443 7.63558 35.0383 10.5789 35.0383 14.099 GPRESSAVG: 49980000 43.6201 31.8465 8.76243 35.4901 7.81166 34.9646 12.1783 37.0356 14.6372 TIMING: 49980000 CPU: 76362.3, 0.00839224/step Wall: 76362.3, 0.00839224/step, 0.0466236 hours remaining, 3852.597656 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: 49980000 1816.9895 10374.2732 6816.8482 86.5338 -67859.3350 -619.9432 0.0000 0.0000 22077.0709 -27307.5627 311.9822 -49384.6335 -27131.3392 309.5333 -90.6712 -64.7365 311113.4412 22.2274 22.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49980000 PRESSURE: 49980500 332.326 84.2904 -449.309 84.2904 -146.788 -42.2989 -449.309 -42.2989 395.978 GPRESSURE: 49980500 360.185 243.911 -422.086 84.0743 -44.2668 -20.8645 -274.654 -11.578 301.115 PRESSAVG: 49980500 3.33583 67.2952 12.4511 67.2952 2.04762 26.6058 12.4511 26.6058 23.4527 GPRESSAVG: 49980500 2.52567 66.9892 12.1053 69.8664 1.85156 24.7765 13.251 25.051 24.1359 TIMING: 49980500 CPU: 76366.6, 0.00852063/step Wall: 76366.6, 0.00852063/step, 0.0461534 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49980500 1895.2671 10314.9811 6851.6057 81.5594 -67941.9161 -601.9059 0.0000 0.0000 21817.9655 -27582.4433 308.3207 -49400.4088 -27413.9823 308.7551 193.8386 205.6775 310133.5250 9.6121 9.5044 PRESSURE: 49981000 274.744 358.169 96.0666 358.169 -113.825 -16.6602 96.0666 -16.6602 574.695 GPRESSURE: 49981000 226.818 273.745 87.0697 233.997 140.301 65.8132 35.6088 -90.6175 449.234 PRESSAVG: 49981000 58.661 -29.4479 19.8301 -29.4479 -68.6364 -49.9293 19.8301 -49.9293 -14.2037 GPRESSAVG: 49981000 56.373 -30.796 20.2632 -30.6719 -68.8759 -49.109 18.8896 -50.115 -12.4014 TIMING: 49981000 CPU: 76370.8, 0.0083682/step Wall: 76370.8, 0.0083682/step, 0.0441655 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49981000 1879.4580 10366.6231 6842.6052 87.1174 -67920.0562 -516.9471 0.0000 0.0000 21861.1299 -27400.0697 308.9307 -49261.1996 -27225.1602 308.8199 245.2045 272.1181 311978.2541 -8.0597 -8.3015 LDB: ============= START OF LOAD BALANCING ============== 76373.8 LDB: ============== END OF LOAD BALANCING =============== 76373.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76373.9 LDB: ============= START OF LOAD BALANCING ============== 76374.2 LDB: Largest compute 128 load 0.039864 is 13.4% of average load 0.297642 LDB: Average compute 0.010215 is 3.4% of average load 0.297642 LDB: TIME 76374.2 LOAD: AVG 0.297642 MAX 0.319413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76374.2 LOAD: AVG 0.297642 MAX 0.319413 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76374.2 LOAD: AVG 0.297642 MAX 0.313433 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76374.2 LDB: =============== DONE WITH MIGRATION ================ 76374.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49981500 -16.7086 -241.362 281.019 -241.362 -9.27601 -389.755 281.019 -389.755 100.285 GPRESSURE: 49981500 149.696 -298.653 215.924 -396.721 -85.9342 -503.574 45.6517 -332.529 74.1763 PRESSAVG: 49981500 1.53044 22.9179 13.4288 22.9179 -40.0489 42.0294 13.4288 42.0294 4.04893 GPRESSAVG: 49981500 1.51785 24.3286 11.2994 23.005 -38.9106 42.2878 14.2202 41.7001 3.68633 TIMING: 49981500 CPU: 76375, 0.00844543/step Wall: 76375, 0.00844543/step, 0.0434001 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49981500 1870.7112 10234.9424 6826.7343 81.6828 -67956.6224 -628.1211 0.0000 0.0000 21949.7327 -27620.9401 310.1828 -49570.6728 -27446.6519 308.8048 24.7668 45.9792 310698.0673 -11.4898 -11.2355 PRESSURE: 49982000 416.951 189.594 -341.604 189.594 294.975 -107.174 -341.604 -107.174 333.645 GPRESSURE: 49982000 542.475 354.778 -315.498 39.5274 212.323 42.4874 -132.085 -152.05 402.124 PRESSAVG: 49982000 67.4559 6.84107 -67.425 6.84107 -79.1611 2.15453 -67.425 2.15453 0.224275 GPRESSAVG: 49982000 66.6506 5.86318 -66.9258 6.95297 -76.9765 1.53558 -65.7755 0.152534 0.877489 TIMING: 49982000 CPU: 76379.2, 0.00842195/step Wall: 76379.2, 0.00842195/step, 0.0421097 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49982000 1831.6618 10314.4094 6871.5357 94.7729 -67653.6652 -562.7333 0.0000 0.0000 21906.9472 -27197.0716 309.5781 -49104.0188 -27026.7410 309.8347 348.5236 385.6404 310780.4538 -3.8270 -3.1495 PRESSURE: 49982500 621.385 -349.373 -88.0286 -349.373 291.285 -95.2415 -88.0286 -95.2415 -352.947 GPRESSURE: 49982500 462.941 -250.746 -14.0801 -261.015 337.782 43.0842 81.0087 121.987 -250.369 PRESSAVG: 49982500 52.9013 2.69783 -41.4095 2.69783 -33.5354 49.3535 -41.4095 49.3535 18.6949 GPRESSAVG: 49982500 51.4363 3.9814 -42.3421 2.45002 -33.8627 49.0881 -42.5269 50.4898 20.5376 TIMING: 49982500 CPU: 76383.4, 0.00843122/step Wall: 76383.4, 0.00843122/step, 0.0409851 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49982500 1887.2793 10474.1645 6872.5146 75.2520 -67684.5984 -530.3894 0.0000 0.0000 22090.6857 -26815.0917 312.1746 -48905.7774 -26643.0422 311.8514 186.5744 183.4514 310821.5283 12.6870 12.7037 LDB: ============= START OF LOAD BALANCING ============== 76387.3 LDB: ============== END OF LOAD BALANCING =============== 76387.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76387.4 LDB: ============= START OF LOAD BALANCING ============== 76387.7 LDB: Largest compute 1092 load 0.038587 is 13.0% of average load 0.297215 LDB: Average compute 0.010224 is 3.4% of average load 0.297215 LDB: TIME 76387.7 LOAD: AVG 0.297215 MAX 0.325069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76387.7 LOAD: AVG 0.297215 MAX 0.325069 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76387.7 LOAD: AVG 0.297215 MAX 0.313476 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76387.7 LDB: =============== DONE WITH MIGRATION ================ 76387.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49983000 -494.977 -162.72 53.4153 -162.72 -360.452 83.6418 53.4153 83.6418 -888.317 GPRESSURE: 49983000 -562.352 110.653 64.3849 4.97484 -276.718 66.4863 -39.9928 -12.4633 -866.683 PRESSAVG: 49983000 35.9433 37.2385 -14.8529 37.2385 11.8834 34.356 -14.8529 34.356 -16.2085 GPRESSAVG: 49983000 36.5006 38.0641 -13.918 34.9318 11.0878 32.6564 -13.7909 33.1297 -17.126 TIMING: 49983000 CPU: 76387.6, 0.00843719/step Wall: 76387.6, 0.00843719/step, 0.0398423 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49983000 1854.6993 10430.3148 6900.1401 84.4208 -67577.8909 -738.1897 0.0000 0.0000 21941.3092 -27105.1963 310.0637 -49046.5055 -26938.5020 311.9049 -581.2483 -568.5844 311095.5338 10.5394 10.1541 PRESSURE: 49983500 -275.65 -188.202 -225.469 -188.202 -133.705 38.541 -225.469 38.541 403.76 GPRESSURE: 49983500 -51.9576 -378.547 4.14537 -271.639 -134.784 17.9474 -191.397 56.6294 246.692 PRESSAVG: 49983500 17.2647 21.3028 23.8914 21.3028 -45.9374 -11.6625 23.8914 -11.6625 -11.5118 GPRESSAVG: 49983500 17.8035 22.5577 22.073 20.6065 -47.074 -12.752 24.5053 -11.9858 -11.1567 TIMING: 49983500 CPU: 76391.8, 0.00840764/step Wall: 76391.8, 0.00840764/step, 0.038535 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49983500 1804.9912 10371.7293 6870.0260 96.6852 -67889.6682 -573.7899 0.0000 0.0000 21968.0698 -27351.9566 310.4419 -49320.0264 -27184.9075 311.3560 -1.8653 19.9834 310062.4855 -13.3949 -13.4757 PRESSURE: 49984000 -332.441 516.388 -102.14 516.388 -83.8032 38.9203 -102.14 38.9203 -277.638 GPRESSURE: 49984000 -106.331 630.484 -92.9898 385.648 -65.2234 -106.6 -99.146 199.525 -409.668 PRESSAVG: 49984000 -7.01459 9.7346 19.7999 9.7346 13.5282 5.91152 19.7999 5.91152 -7.02482 GPRESSAVG: 49984000 -8.00455 11.1302 20.8552 12.1383 11.0775 6.8718 19.4357 6.27974 -5.02458 TIMING: 49984000 CPU: 76396, 0.00834125/step Wall: 76396, 0.00834125/step, 0.0370722 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49984000 1843.7657 10301.4831 6828.1304 80.5491 -67656.7979 -664.2015 0.0000 0.0000 21895.5798 -27371.4914 309.4175 -49267.0712 -27203.7972 309.7811 -231.2940 -193.7406 311545.2599 -0.1704 -0.6506 LDB: ============= START OF LOAD BALANCING ============== 76400.8 LDB: ============== END OF LOAD BALANCING =============== 76400.8 LDB: =============== DONE WITH MIGRATION ================ 76400.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76401.1 LDB: Largest compute 128 load 0.037978 is 12.7% of average load 0.298654 LDB: Average compute 0.010254 is 3.4% of average load 0.298654 LDB: TIME 76401.1 LOAD: AVG 0.298654 MAX 0.323274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76401.1 LOAD: AVG 0.298654 MAX 0.323274 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76401.1 LOAD: AVG 0.298654 MAX 0.314977 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76401.1 LDB: =============== DONE WITH MIGRATION ================ 76401.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49984500 349.293 -395.591 -19.3907 -395.591 308.313 -114.597 -19.3907 -114.597 562.233 GPRESSURE: 49984500 446.301 -389.696 -104.518 -340.935 390.64 -194.115 -37.9836 24.0992 516.96 PRESSAVG: 49984500 14.7687 25.2699 -57.8837 25.2699 24.1709 -5.95085 -57.8837 -5.95085 34.3368 GPRESSAVG: 49984500 12.7155 26.4838 -58.9449 26.6864 24.7535 -9.34999 -59.2269 -5.16004 33.3244 TIMING: 49984500 CPU: 76400.2, 0.00840932/step Wall: 76400.2, 0.00840932/step, 0.0362068 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49984500 1892.4910 10351.3049 6837.7188 86.1403 -67551.3581 -757.1273 0.0000 0.0000 21722.6995 -27418.1308 306.9744 -49140.8304 -27242.5665 309.5198 406.6130 451.3007 310756.0227 24.4255 23.5978 PRESSURE: 49985000 335.901 -197.348 -101.808 -197.348 332.014 31.6161 -101.808 31.6161 278.439 GPRESSURE: 49985000 330.399 -187.778 90.9638 -238.454 498.817 -114.482 -136.775 10.1841 158.273 PRESSAVG: 49985000 -12.9319 -20.4787 13.7889 -20.4787 2.32325 32.2188 13.7889 32.2188 -19.1219 GPRESSAVG: 49985000 -13.4775 -21.2474 12.7728 -22.1333 3.3135 34.2738 12.0369 31.3332 -19.3964 TIMING: 49985000 CPU: 76404.5, 0.00845167/step Wall: 76404.5, 0.00845167/step, 0.0352153 hours remaining, 3852.597656 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: 49985000 1826.0100 10285.9652 6879.1125 87.3860 -67630.5574 -736.7559 0.0000 0.0000 21886.4541 -27402.3855 309.2885 -49288.8396 -27240.3489 309.0366 315.4511 329.1629 310242.6672 -9.9102 -9.8535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49985000 WRITING COORDINATES TO DCD FILE AT STEP 49985000 WRITING COORDINATES TO RESTART FILE AT STEP 49985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49985500 -304.198 -108.444 325.749 -108.444 -195.942 115.58 325.749 115.58 -301.188 GPRESSURE: 49985500 -320.886 -88.1814 395.783 43.888 -123.024 8.905 229.125 17.7666 -254.922 PRESSAVG: 49985500 -46.4711 -1.20277 15.3708 -1.20277 30.7234 17.0357 15.3708 17.0357 -11.5592 GPRESSAVG: 49985500 -47.7354 -2.48387 15.5672 -1.45935 29.6031 16.9642 15.4429 14.7806 -12.1336 TIMING: 49985500 CPU: 76408.7, 0.00848151/step Wall: 76408.7, 0.00848151/step, 0.0341616 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49985500 1875.5333 10317.1241 6889.3860 76.9619 -67776.7158 -851.5050 0.0000 0.0000 22011.2493 -27457.9661 311.0521 -49469.2154 -27277.8112 310.1155 -267.1094 -232.9442 309957.8129 -9.1023 -10.0886 LDB: ============= START OF LOAD BALANCING ============== 76414.3 LDB: ============== END OF LOAD BALANCING =============== 76414.3 LDB: =============== DONE WITH MIGRATION ================ 76414.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76414.6 LDB: Largest compute 128 load 0.041807 is 14.0% of average load 0.297800 LDB: Average compute 0.010243 is 3.4% of average load 0.297800 LDB: TIME 76414.6 LOAD: AVG 0.2978 MAX 0.327412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76414.6 LOAD: AVG 0.2978 MAX 0.327412 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76414.6 LOAD: AVG 0.2978 MAX 0.313877 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76414.6 LDB: =============== DONE WITH MIGRATION ================ 76414.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49986000 98.711 -191.356 303.759 -191.356 -212.13 378.675 303.759 378.675 271.56 GPRESSURE: 49986000 134.526 -32.7735 194.722 17.6377 -179.694 309.052 363.187 297.182 281.616 PRESSAVG: 49986000 -13.7391 21.6202 27.7526 21.6202 40.809 22.1414 27.7526 22.1414 -26.088 GPRESSAVG: 49986000 -13.0072 24.0194 27.5262 22.3251 40.6489 19.4201 27.6321 21.8737 -25.6009 TIMING: 49986000 CPU: 76412.9, 0.00843199/step Wall: 76412.9, 0.00843199/step, 0.0327911 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49986000 1852.1992 10251.5422 6922.1733 98.4737 -67636.0241 -840.4256 0.0000 0.0000 21943.3708 -27408.6905 310.0929 -49352.0613 -27235.9357 309.6634 52.7138 78.8161 310040.8143 0.3273 0.6803 PRESSURE: 49986500 -541.178 -602.386 91.9001 -602.386 95.0052 -202.263 91.9001 -202.263 400.412 GPRESSURE: 49986500 -529.461 -334.144 30.0299 -578.176 133.226 -91.5641 133.259 -185.734 406.752 PRESSAVG: 49986500 -4.3885 11.1292 30.9854 11.1292 35.2163 48.0467 30.9854 48.0467 8.10342 GPRESSAVG: 49986500 -4.01481 10.6441 30.1662 9.66199 34.1102 47.3096 33.8793 48.5974 7.96667 TIMING: 49986500 CPU: 76417.1, 0.00841211/step Wall: 76417.1, 0.00841211/step, 0.0315454 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49986500 1855.1360 10358.9233 6825.3676 84.7548 -67759.0946 -731.1602 0.0000 0.0000 22039.2731 -27326.8000 311.4481 -49366.0731 -27150.7924 310.3260 -15.2536 3.5059 311040.4844 12.9771 12.6874 PRESSURE: 49987000 -434.669 -108.224 -143.377 -108.224 -57.7677 172.41 -143.377 172.41 -396.034 GPRESSURE: 49987000 -276.462 -225.792 -216.784 13.0541 -93.959 60.175 -33.2136 384.635 -411.4 PRESSAVG: 49987000 -16.6613 17.9603 21.3978 17.9603 72.9406 33.6622 21.3978 33.6622 12.3226 GPRESSAVG: 49987000 -15.8296 17.5561 22.2858 18.4986 73.1738 34.0935 21.2033 34.4622 11.4492 TIMING: 49987000 CPU: 76421.3, 0.00843102/step Wall: 76421.3, 0.00843102/step, 0.0304454 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49987000 1886.6874 10409.7467 6835.6965 83.7275 -67697.9384 -620.8130 0.0000 0.0000 21820.5158 -27282.3774 308.3567 -49102.8932 -27111.0805 310.9510 -296.1568 -260.6072 310848.4791 22.8673 22.9311 PRESSURE: 49987500 -52.6932 15.4115 -145.929 15.4115 -437.107 -88.3533 -145.929 -88.3533 259.114 GPRESSURE: 49987500 -29.0219 -34.9395 -65.3048 58.5955 -412.852 -48.235 20.4999 -57.3661 233.791 PRESSAVG: 49987500 13.1538 11.4675 67.5393 11.4675 -89.018 -4.08508 67.5393 -4.08508 6.68487 GPRESSAVG: 49987500 12.9463 12.0106 68.2976 8.84188 -90.8337 -5.0427 66.1825 -3.3121 7.38635 TIMING: 49987500 CPU: 76425.5, 0.00842826/step Wall: 76425.5, 0.00842826/step, 0.0292648 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49987500 1903.2356 10406.5129 6862.0923 89.5446 -67328.0728 -976.0635 0.0000 0.0000 22085.5001 -26957.2509 312.1014 -49042.7510 -26785.1609 311.6532 -76.8955 -69.3608 311214.6805 -23.0598 -23.5003 LDB: ============= START OF LOAD BALANCING ============== 76427.8 LDB: ============== END OF LOAD BALANCING =============== 76427.8 LDB: =============== DONE WITH MIGRATION ================ 76427.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76428.1 LDB: Largest compute 143 load 0.037941 is 12.7% of average load 0.299025 LDB: Average compute 0.010235 is 3.4% of average load 0.299025 LDB: TIME 76428.1 LOAD: AVG 0.299025 MAX 0.332111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76428.1 LOAD: AVG 0.299025 MAX 0.332111 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76428.1 LOAD: AVG 0.299025 MAX 0.315047 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76428.1 LDB: =============== DONE WITH MIGRATION ================ 76428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49988000 -236.028 -152.717 -411.602 -152.717 -35.3702 -57.283 -411.602 -57.283 -41.3793 GPRESSURE: 49988000 -113.522 -264.573 -217.914 -454.69 -147.499 52.2647 -418.594 252.293 -12.4558 PRESSAVG: 49988000 13.327 74.0563 -18.3281 74.0563 -14.461 16.4705 -18.3281 16.4705 5.0149 GPRESSAVG: 49988000 14.0925 74.9143 -19.2963 74.4484 -14.3411 17.3647 -19.3566 16.249 3.33991 TIMING: 49988000 CPU: 76429.8, 0.00846314/step Wall: 76429.8, 0.00846314/step, 0.0282105 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49988000 1862.1489 10368.4505 6864.3714 80.6793 -67825.5941 -696.4769 0.0000 0.0000 21975.3848 -27371.0362 310.5453 -49346.4210 -27204.3755 311.5624 -104.2590 -91.1591 309336.6153 1.2936 1.0304 PRESSURE: 49988500 -5.49179 46.9736 485.706 46.9736 -526.409 -303.756 485.706 -303.756 -537.806 GPRESSURE: 49988500 -43.3632 -16.8252 385.869 187.402 -525.225 -278.7 515.221 -454.014 -523.684 PRESSAVG: 49988500 47.9019 60.8186 3.53982 60.8186 33.8858 27.6768 3.53982 27.6768 6.23532 GPRESSAVG: 49988500 46.3384 62.2726 4.29432 61.9233 34.5359 27.341 6.00727 26.3378 6.06274 TIMING: 49988500 CPU: 76434, 0.00846259/step Wall: 76434, 0.00846259/step, 0.0270333 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49988500 1893.5140 10401.6440 6848.8389 85.8889 -67648.3517 -826.2915 0.0000 0.0000 22085.2800 -27159.4773 312.0982 -49244.7573 -26980.8771 310.5466 -356.5690 -364.0906 310658.6878 29.3410 28.9790 PRESSURE: 49989000 -89.3087 -274.998 -285.202 -274.998 -51.9023 -243.244 -285.202 -243.244 716.958 GPRESSURE: 49989000 -166.551 -248.621 -146.184 -225.878 97.2351 -116.815 -252.798 -238.619 765.405 PRESSAVG: 49989000 18.598 35.5234 26.4192 35.5234 21.3344 5.76096 26.4192 5.76096 -5.75755 GPRESSAVG: 49989000 20.1933 38.1034 26.8408 34.4244 25.3488 4.52006 26.2922 4.88049 -6.04736 TIMING: 49989000 CPU: 76438.2, 0.0084102/step Wall: 76438.2, 0.0084102/step, 0.0256978 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49989000 1890.3423 10419.0020 6855.2430 79.3021 -67952.9624 -521.2999 0.0000 0.0000 22017.2218 -27213.1511 311.1365 -49230.3729 -27044.5964 310.9864 191.9156 232.0298 309919.9543 11.3916 13.1649 LDB: ============= START OF LOAD BALANCING ============== 76441.3 LDB: ============== END OF LOAD BALANCING =============== 76441.3 LDB: =============== DONE WITH MIGRATION ================ 76441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76441.6 LDB: Largest compute 3217 load 0.037843 is 12.7% of average load 0.298242 LDB: Average compute 0.010234 is 3.4% of average load 0.298242 LDB: TIME 76441.6 LOAD: AVG 0.298242 MAX 0.319074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76441.6 LOAD: AVG 0.298242 MAX 0.319074 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76441.6 LOAD: AVG 0.298242 MAX 0.314514 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76441.6 LDB: =============== DONE WITH MIGRATION ================ 76441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49989500 -204.823 289.831 -228.233 289.831 -90.995 139.959 -228.233 139.959 -60.1566 GPRESSURE: 49989500 -197.006 373.167 -266.038 130.133 -96.9024 134.511 -285.538 113.595 51.9719 PRESSAVG: 49989500 34.451 -8.49662 -30.5342 -8.49662 -55.9437 -42.3047 -30.5342 -42.3047 19.9283 GPRESSAVG: 49989500 33.4649 -9.45699 -29.4419 -10.3075 -56.6884 -41.6059 -32.7898 -41.5499 20.2133 TIMING: 49989500 CPU: 76442.4, 0.00844354/step Wall: 76442.4, 0.00844354/step, 0.024627 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49989500 1885.5085 10354.7438 6845.5447 88.4717 -67752.0366 -665.6299 0.0000 0.0000 21918.7096 -27324.6882 309.7444 -49243.3978 -27153.8019 310.1601 -118.6582 -80.6456 312183.9572 -0.5214 -1.0034 PRESSURE: 49990000 12.1109 218.364 76.7415 218.364 -479.735 -342.142 76.7415 -342.142 351.526 GPRESSURE: 49990000 47.935 135.239 68.1046 153.024 -423.811 -352.675 42.6605 -304.075 313.242 PRESSAVG: 49990000 15.1843 -62.6426 9.88047 -62.6426 -1.59847 8.82933 9.88047 8.82933 10.53 GPRESSAVG: 49990000 15.9841 -63.4622 9.30695 -63.792 -3.13002 8.29694 8.95176 11.3844 9.37642 TIMING: 49990000 CPU: 76446.6, 0.00841465/step Wall: 76446.6, 0.00841465/step, 0.023374 hours remaining, 3852.597656 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: 49990000 1877.4397 10364.1242 6900.8731 85.1285 -67654.8058 -765.0189 0.0000 0.0000 21946.9719 -27245.2873 310.1437 -49192.2592 -27064.4636 310.2557 -38.6993 -20.8779 311725.0223 8.0386 7.4102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49990000 WRITING COORDINATES TO DCD FILE AT STEP 49990000 WRITING COORDINATES TO RESTART FILE AT STEP 49990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49990500 -389.553 -263.867 -287.373 -263.867 284.453 -8.12619 -287.373 -8.12619 -120.258 GPRESSURE: 49990500 -483.605 -192.406 -116.426 -423.558 496.994 -110.524 -132.485 67.9865 -172.318 PRESSAVG: 49990500 41.5358 -22.3801 -46.6767 -22.3801 -72.0427 22.2276 -46.6767 22.2276 8.55263 GPRESSAVG: 49990500 41.1435 -21.2476 -47.1487 -20.3993 -72.6827 22.7516 -47.7225 21.9707 8.11056 TIMING: 49990500 CPU: 76450.9, 0.00843433/step Wall: 76450.9, 0.00843432/step, 0.0222572 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49990500 1829.2869 10339.8005 6865.3384 82.1734 -67926.9000 -635.9558 0.0000 0.0000 21931.6633 -27514.5933 309.9274 -49446.2566 -27341.2620 310.2258 -75.1191 -52.9766 309855.4940 -7.3181 -7.8096 LDB: ============= START OF LOAD BALANCING ============== 76454.8 LDB: ============== END OF LOAD BALANCING =============== 76454.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76454.8 LDB: ============= START OF LOAD BALANCING ============== 76455.1 LDB: Largest compute 754 load 0.040243 is 13.5% of average load 0.298175 LDB: Average compute 0.010222 is 3.4% of average load 0.298175 LDB: TIME 76455.1 LOAD: AVG 0.298175 MAX 0.320806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76455.1 LOAD: AVG 0.298175 MAX 0.320806 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76455.1 LOAD: AVG 0.298175 MAX 0.314488 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76455.1 LDB: =============== DONE WITH MIGRATION ================ 76455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49991000 -304.44 -763.503 546.322 -763.503 -137.809 -182.928 546.322 -182.928 -209.753 GPRESSURE: 49991000 -305.069 -619.945 541.886 -459.238 -60.2858 -335.66 357.774 -162.757 -224.399 PRESSAVG: 49991000 35.8205 -73.0916 22.6857 -73.0916 -39.584 25.3345 22.6857 25.3345 38.4245 GPRESSAVG: 49991000 37.6533 -72.1939 23.3326 -69.6836 -38.5707 25.9814 22.893 24.7048 37.4437 TIMING: 49991000 CPU: 76455.1, 0.00845256/step Wall: 76455.1, 0.00845256/step, 0.0211314 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49991000 1892.1700 10457.3458 6896.7568 89.2174 -67734.5188 -784.9836 0.0000 0.0000 21870.1326 -27313.8798 309.0579 -49184.0124 -27149.9458 309.7581 -217.3343 -196.5847 310300.6603 11.5537 12.1754 PRESSURE: 49991500 224.894 614.851 224.52 614.851 5.77106 -187.19 224.52 -187.19 364.75 GPRESSURE: 49991500 162.134 583.282 299.183 667.264 273.237 -67.5107 72.6439 -413.166 355.574 PRESSAVG: 49991500 33.9697 -36.3625 10.7361 -36.3625 -53.9522 34.828 10.7361 34.828 -5.42809 GPRESSAVG: 49991500 35.2013 -37.1913 9.11048 -37.3423 -54.313 35.5709 13.0173 33.6239 -5.67035 TIMING: 49991500 CPU: 76459.3, 0.00842426/step Wall: 76459.3, 0.00842426/step, 0.0198906 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49991500 1884.0029 10309.5595 6914.9659 88.4814 -68103.4573 -423.1042 0.0000 0.0000 21988.9427 -27340.6092 310.7369 -49329.5519 -27166.7361 310.3227 198.4716 263.6482 308546.0820 -8.4702 -8.2607 PRESSURE: 49992000 -110.096 -303.165 119.639 -303.165 500.749 26.5124 119.639 26.5124 56.1555 GPRESSURE: 49992000 -165.647 -463.257 140.322 -258.062 497.036 36.1008 297.646 -0.363446 126.288 PRESSAVG: 49992000 24.4928 -31.2896 -8.79053 -31.2896 -13.3913 28.7875 -8.79053 28.7875 -28.9804 GPRESSAVG: 49992000 24.8324 -34.8891 -9.5046 -30.1166 -14.4657 28.3453 -7.28161 29.3606 -27.4594 TIMING: 49992000 CPU: 76463.5, 0.00837827/step Wall: 76463.5, 0.00837827/step, 0.0186184 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49992000 1784.9793 10367.7639 6924.4924 93.7150 -67911.1187 -505.3277 0.0000 0.0000 21934.8863 -27310.6095 309.9730 -49245.4958 -27136.7577 310.7252 148.9361 152.5592 310606.7382 -5.9596 -5.6976 LDB: ============= START OF LOAD BALANCING ============== 76468.2 LDB: ============== END OF LOAD BALANCING =============== 76468.2 LDB: =============== DONE WITH MIGRATION ================ 76468.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76468.6 LDB: Largest compute 128 load 0.038523 is 12.9% of average load 0.298934 LDB: Average compute 0.010252 is 3.4% of average load 0.298934 LDB: TIME 76468.6 LOAD: AVG 0.298934 MAX 0.322506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76468.6 LOAD: AVG 0.298934 MAX 0.322506 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76468.6 LOAD: AVG 0.298934 MAX 0.315228 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76468.6 LDB: =============== DONE WITH MIGRATION ================ 76468.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49992500 303.101 -170.207 172.566 -170.207 10.8834 64.9851 172.566 64.9851 129.477 GPRESSURE: 49992500 408.549 -158.874 180.774 -113.895 -41.9571 59.5217 53.8399 113.574 103.444 PRESSAVG: 49992500 37.4995 -29.1218 6.59429 -29.1218 -24.0269 87.3368 6.59429 87.3368 32.3079 GPRESSAVG: 49992500 36.6052 -29.7437 6.94807 -28.7807 -23.2237 86.4761 6.41407 86.8189 31.282 TIMING: 49992500 CPU: 76467.7, 0.00844372/step Wall: 76467.7, 0.00844372/step, 0.0175911 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49992500 1847.3813 10399.3251 6894.5654 94.6698 -67837.6856 -514.7056 0.0000 0.0000 21894.3490 -27222.1006 309.4001 -49116.4496 -27052.2981 309.9648 147.8206 156.6788 310997.2887 15.2601 14.8878 PRESSURE: 49993000 340.38 19.1944 215.32 19.1944 -167.952 -74.5218 215.32 -74.5218 29.9272 GPRESSURE: 49993000 300.34 40.7633 170.679 36.5271 -87.543 -106.631 290.917 -257.319 89.4232 PRESSAVG: 49993000 42.5477 -12.97 113.534 -12.97 -27.3466 15.4641 113.534 15.4641 -34.0203 GPRESSAVG: 49993000 43.6297 -14.0435 112.323 -13.1206 -27.9046 15.3186 113.299 16.7923 -34.1458 TIMING: 49993000 CPU: 76471.9, 0.00835514/step Wall: 76471.9, 0.00835514/step, 0.0162461 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49993000 1864.9187 10278.4434 6852.3389 79.1379 -67704.2595 -544.6434 0.0000 0.0000 22140.7992 -27033.2650 312.8828 -49174.0641 -26857.9841 311.3664 67.4516 100.7402 311584.4414 -6.2731 -6.1402 PRESSURE: 49993500 226.236 24.8062 -172.605 24.8062 320.319 -278.874 -172.605 -278.874 641.387 GPRESSURE: 49993500 180.37 -133.306 -108.387 36.4108 455.322 -364.56 -122.223 -253.616 671.289 PRESSAVG: 49993500 27.1957 -22.588 30.2246 -22.588 -48.2583 -12.3508 30.2246 -12.3508 24.5785 GPRESSAVG: 49993500 27.9078 -22.3876 29.5069 -22.4668 -47.9682 -11.4616 29.8309 -14.7903 22.5736 TIMING: 49993500 CPU: 76476, 0.00831647/step Wall: 76476, 0.00831647/step, 0.0150158 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49993500 1843.0666 10352.1079 6858.4467 89.1557 -67573.5667 -722.0181 0.0000 0.0000 22052.8515 -27099.9565 311.6400 -49152.8080 -26927.8318 311.3844 395.9808 435.6601 311874.3898 1.1720 0.8377 LDB: ============= START OF LOAD BALANCING ============== 76481.6 LDB: ============== END OF LOAD BALANCING =============== 76481.6 LDB: =============== DONE WITH MIGRATION ================ 76481.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76482 LDB: Largest compute 1888 load 0.039730 is 13.4% of average load 0.296883 LDB: Average compute 0.010174 is 3.4% of average load 0.296883 LDB: TIME 76482 LOAD: AVG 0.296883 MAX 0.319438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76482 LOAD: AVG 0.296883 MAX 0.319438 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76482 LOAD: AVG 0.296883 MAX 0.313137 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76482 LDB: =============== DONE WITH MIGRATION ================ 76482 Info: useSync: 1 useProxySync: 0 PRESSURE: 49994000 59.3817 -45.4247 -40.4997 -45.4247 -32.0764 107.84 -40.4997 107.84 280.931 GPRESSURE: 49994000 6.91617 -40.2952 13.7817 -221.395 20.9438 92.5186 -146.908 105.148 335.689 PRESSAVG: 49994000 -41.8601 -3.7241 -80.8626 -3.7241 25.8536 -17.6218 -80.8626 -17.6218 -1.06681 GPRESSAVG: 49994000 -41.4128 -2.071 -81.6966 -2.78732 26.4323 -17.757 -82.8727 -16.946 -0.782827 TIMING: 49994000 CPU: 76480.2, 0.00840041/step Wall: 76480.2, 0.00840041/step, 0.0140007 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49994000 1876.2101 10314.4207 6858.8634 74.4000 -67656.8436 -573.6312 0.0000 0.0000 21842.4634 -27264.1171 308.6669 -49106.5806 -27089.9008 310.4908 102.7455 121.1830 311905.2716 -5.6911 -5.2545 PRESSURE: 49994500 -320.093 178.339 147.802 178.339 300.927 251.26 147.802 251.26 379.247 GPRESSURE: 49994500 -360.606 -79.3314 259.119 151.358 404.325 238.783 -1.16806 332.104 335.771 PRESSAVG: 49994500 -124.309 -33.2662 17.8491 -33.2662 44.7745 -13.3717 17.8491 -13.3717 8.94188 GPRESSAVG: 49994500 -123.692 -35.3676 21.6182 -36.0131 43.5768 -12.0299 17.1908 -11.7471 9.79252 TIMING: 49994500 CPU: 76484.4, 0.00835983/step Wall: 76484.4, 0.00835983/step, 0.012772 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49994500 1866.1904 10387.8086 6904.0253 75.9780 -67801.6077 -611.1322 0.0000 0.0000 21956.1331 -27222.6046 310.2732 -49178.7376 -27050.3265 310.3846 120.0271 126.4970 311421.1193 -23.5308 -23.4408 WRITING COORDINATES TO DCD FILE AT STEP 49995000 WRITING COORDINATES TO RESTART FILE AT STEP 49995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49995000 -68.0058 93.6655 -295.349 93.6655 -130.576 165.223 -295.349 165.223 -155.753 GPRESSURE: 49995000 -1.72578 73.3853 -336.45 188.641 -84.3319 145.945 -173.996 219.649 -272.865 PRESSAVG: 49995000 -13.7846 -9.93429 -0.704502 -9.93429 0.997421 -54.9988 -0.704502 -54.9988 0.646066 GPRESSAVG: 49995000 -12.2407 -8.84255 -3.14117 -10.7537 1.27346 -54.8335 0.419004 -53.2917 -0.199963 TIMING: 49995000 CPU: 76488.6, 0.0083811/step Wall: 76488.6, 0.0083811/step, 0.0116404 hours remaining, 3852.597656 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: 49995000 1888.2245 10465.7590 6888.4348 82.2465 -67688.6753 -753.4028 0.0000 0.0000 21831.9244 -27285.4888 308.5179 -49117.4132 -27119.1588 311.6033 -118.1115 -119.6408 310338.3003 -4.0471 -3.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49995000 PRESSURE: 49995500 470.469 -373.177 -280.743 -373.177 433.497 205.54 -280.743 205.54 552.142 GPRESSURE: 49995500 513.072 -574.966 -239.184 -367.936 466.335 164.316 -260.743 -13.0975 554.319 PRESSAVG: 49995500 -9.33132 4.18037 19.1081 4.18037 24.0658 -21.4178 19.1081 -21.4178 5.39382 GPRESSAVG: 49995500 -9.55532 1.79508 18.4042 7.22393 25.5412 -20.7802 16.6199 -21.5592 4.51504 TIMING: 49995500 CPU: 76492.8, 0.00841719/step Wall: 76492.8, 0.00841719/step, 0.0105215 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49995500 1896.6260 10282.5970 6893.6315 77.3037 -67920.1686 -468.8276 0.0000 0.0000 21928.5698 -27310.2682 309.8837 -49238.8379 -27141.6818 310.3858 485.3694 511.2418 309956.6982 6.7094 6.8336 LDB: ============= START OF LOAD BALANCING ============== 76495.1 LDB: ============== END OF LOAD BALANCING =============== 76495.1 LDB: =============== DONE WITH MIGRATION ================ 76495.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76495.4 LDB: Largest compute 127 load 0.041539 is 13.9% of average load 0.297965 LDB: Average compute 0.010246 is 3.4% of average load 0.297965 LDB: TIME 76495.4 LOAD: AVG 0.297965 MAX 0.32422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76495.4 LOAD: AVG 0.297965 MAX 0.32422 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76495.4 LOAD: AVG 0.297965 MAX 0.314267 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76495.4 LDB: =============== DONE WITH MIGRATION ================ 76495.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49996000 -7.83135 -93.5847 125.479 -93.5847 -227.937 16.8182 125.479 16.8182 -175.629 GPRESSURE: 49996000 63.4469 -28.9853 2.1783 -197.819 -6.61304 -55.4688 47.4294 -132.455 -403.838 PRESSAVG: 49996000 1.59289 -15.8324 4.7404 -15.8324 8.10683 -6.71521 4.7404 -6.71521 17.4163 GPRESSAVG: 49996000 0.803828 -15.6413 4.51575 -15.7043 9.03045 -6.59202 4.73865 -9.33484 16.5236 TIMING: 49996000 CPU: 76497, 0.00843747/step Wall: 76497, 0.00843747/step, 0.00937497 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49996000 1883.7956 10287.8045 6894.0783 89.6328 -68012.1127 -647.6130 0.0000 0.0000 21911.4714 -27592.9430 309.6421 -49504.4144 -27413.0863 308.9412 -137.1325 -115.6679 309257.9909 9.0387 8.7860 PRESSURE: 49996500 66.4677 178.268 -224.622 178.268 92.9952 212.756 -224.622 212.756 332.55 GPRESSURE: 49996500 220.213 208.712 -211.951 117.555 59.9521 211.145 -133.163 448.279 309.842 PRESSAVG: 49996500 32.7303 -21.064 -15.3975 -21.064 -16.4125 -23.5664 -15.3975 -23.5664 -17.4529 GPRESSAVG: 49996500 34.6235 -21.0338 -14.191 -18.8869 -17.2409 -24.0153 -17.8396 -22.4883 -17.1192 TIMING: 49996500 CPU: 76501.3, 0.00844332/step Wall: 76501.3, 0.00844332/step, 0.00820878 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49996500 1839.3615 10544.7365 6813.1984 85.0218 -67604.0797 -796.4194 0.0000 0.0000 22011.1081 -27107.0728 311.0501 -49118.1809 -26937.0565 310.2023 164.0044 196.6689 308997.5196 -0.3783 0.0878 PRESSURE: 49997000 695.786 -155.727 145.742 -155.727 -17.6012 39.3085 145.742 39.3085 528.12 GPRESSURE: 49997000 817.662 37.8307 53.8472 -223.454 97.0388 128.881 2.18043 -122.15 363.302 PRESSAVG: 49997000 -36.035 -35.6548 -32.7763 -35.6548 52.0829 -84.0382 -32.7763 -84.0382 30.3806 GPRESSAVG: 49997000 -37.4476 -36.619 -31.9544 -34.5834 53.2974 -85.1549 -35.1019 -85.7376 29.6362 TIMING: 49997000 CPU: 76505.5, 0.00848755/step Wall: 76505.5, 0.00848755/step, 0.00707296 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49997000 1901.0632 10322.3904 6890.3869 88.2923 -67701.8060 -629.5523 0.0000 0.0000 21847.9013 -27281.3243 308.7437 -49129.2256 -27102.6198 311.0513 402.1017 426.0008 309411.3156 15.4762 15.1620 LDB: ============= START OF LOAD BALANCING ============== 76508.6 LDB: ============== END OF LOAD BALANCING =============== 76508.6 LDB: =============== DONE WITH MIGRATION ================ 76508.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76508.9 LDB: Largest compute 1888 load 0.040268 is 13.5% of average load 0.298069 LDB: Average compute 0.010248 is 3.4% of average load 0.298069 LDB: TIME 76508.9 LOAD: AVG 0.298069 MAX 0.324312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76508.9 LOAD: AVG 0.298069 MAX 0.324312 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76508.9 LOAD: AVG 0.298069 MAX 0.314279 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76508.9 LDB: =============== DONE WITH MIGRATION ================ 76508.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49997500 -316.369 -156.03 -6.93506 -156.03 242.595 127.905 -6.93506 127.905 82.4623 GPRESSURE: 49997500 -162.681 28.3897 -148.27 -92.5564 421.988 195.545 -145.612 -62.3182 -157.607 PRESSAVG: 49997500 -16.5531 50.777 30.1631 50.777 -6.8747 -43.1077 30.1631 -43.1077 15.7302 GPRESSAVG: 49997500 -16.4081 49.7524 29.8594 51.956 -6.99874 -43.3518 30.4648 -46.4493 14.6904 TIMING: 49997500 CPU: 76509.8, 0.00850681/step Wall: 76509.8, 0.00850681/step, 0.0059075 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49997500 1915.3663 10202.0769 6860.5311 75.9131 -67438.4190 -794.4632 0.0000 0.0000 21940.0514 -27238.9433 310.0459 -49178.9947 -27061.1945 310.4634 2.8963 33.9001 311778.7021 -2.5659 -2.9055 PRESSURE: 49998000 159.779 -23.5298 -89.4925 -23.5298 -110.089 272.766 -89.4925 272.766 146.455 GPRESSURE: 49998000 173.353 -93.441 -171.484 269.823 -170.732 163.289 -82.0717 194.839 267.241 PRESSAVG: 49998000 -20.7512 -3.59426 44.3909 -3.59426 37.2882 19.795 44.3909 19.795 13.0076 GPRESSAVG: 49998000 -21.3792 -2.71656 45.8682 -3.03661 36.4751 18.9615 43.937 22.4807 14.0546 TIMING: 49998000 CPU: 76514, 0.00846019/step Wall: 76514, 0.00846019/step, 0.00470011 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49998000 1903.6611 10356.4799 6864.4803 87.8886 -67685.0794 -857.3274 0.0000 0.0000 22004.8407 -27325.0563 310.9615 -49329.8970 -27155.2973 310.5073 65.3817 89.9541 311330.6975 9.8482 9.7168 PRESSURE: 49998500 27.122 96.8606 -194.081 96.8606 -491.214 -21.0342 -194.081 -21.0342 222.872 GPRESSURE: 49998500 178.048 135.328 -127.979 54.01 -469.726 -60.0205 -146.824 -69.0976 127.991 PRESSAVG: 49998500 -1.78975 20.3069 -112.691 20.3069 28.4337 53.4868 -112.691 53.4868 -3.15357 GPRESSAVG: 49998500 -3.75783 20.1834 -112.307 19.7965 27.9887 54.0685 -113.291 55.6076 -2.01448 TIMING: 49998500 CPU: 76518.2, 0.00844055/step Wall: 76518.2, 0.00844055/step, 0.0035169 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49998500 1838.7063 10334.6776 6896.5587 90.6442 -67713.1270 -832.4262 0.0000 0.0000 22035.4484 -27349.5180 311.3940 -49384.9664 -27170.2670 310.0459 -80.4068 -54.5624 310650.8895 7.8301 7.4055 LDB: ============= START OF LOAD BALANCING ============== 76522.1 LDB: ============== END OF LOAD BALANCING =============== 76522.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76522.1 LDB: ============= START OF LOAD BALANCING ============== 76522.5 LDB: Largest compute 1888 load 0.039293 is 13.2% of average load 0.297563 LDB: Average compute 0.010242 is 3.4% of average load 0.297563 LDB: TIME 76522.5 LOAD: AVG 0.297563 MAX 0.326067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.6 MB LDB: TIME 76522.5 LOAD: AVG 0.297563 MAX 0.326067 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: TIME 76522.5 LOAD: AVG 0.297563 MAX 0.313021 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3852.6 MB LDB: ============== END OF LOAD BALANCING =============== 76522.5 LDB: =============== DONE WITH MIGRATION ================ 76522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49999000 -97.4677 -242.209 36.7655 -242.209 82.7766 285.716 36.7655 285.716 -366.509 GPRESSURE: 49999000 -401.943 -149.132 212.604 -214.346 295.908 164.988 -127.335 54.0599 -195.024 PRESSAVG: 49999000 41.6621 19.3921 6.55823 19.3921 -63.9678 -45.1071 6.55823 -45.1071 22.8309 GPRESSAVG: 49999000 41.051 18.2084 6.64811 19.6198 -64.6158 -47.4874 7.41046 -43.9427 22.7569 TIMING: 49999000 CPU: 76522.5, 0.0084887/step Wall: 76522.5, 0.0084887/step, 0.00235797 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49999000 1832.6114 10421.6115 6867.4660 92.0325 -67726.1675 -818.0834 0.0000 0.0000 22015.8882 -27314.6413 311.1176 -49330.5296 -27142.2893 309.9281 -127.0667 -100.3527 309636.3806 0.1750 -0.2693 PRESSURE: 49999500 -218.774 8.78855 70.6127 8.78855 95.3927 -87.6784 70.6127 -87.6784 415.63 GPRESSURE: 49999500 -241.976 -119.562 208.024 70.0795 91.8043 28.7747 61.8476 -270.596 488.43 PRESSAVG: 49999500 -12.4956 34.4118 62.7059 34.4118 -29.2324 47.4672 62.7059 47.4672 -1.28944 GPRESSAVG: 49999500 -12.2857 35.0375 61.5861 35.4004 -30.9633 47.9988 63.8982 46.4911 -0.932252 TIMING: 49999500 CPU: 76526.7, 0.00849953/step Wall: 76526.7, 0.00849953/step, 0.00118049 hours remaining, 3852.597656 MB of memory in use. ENERGY: 49999500 1831.2775 10322.4808 6863.2376 74.7333 -67892.7383 -550.1804 0.0000 0.0000 21988.3687 -27362.8208 310.7287 -49351.1895 -27198.2831 309.8192 97.4165 112.7527 311265.9451 -14.3391 -14.7271 PRESSURE: 50000000 -208.497 -144.792 360.027 -144.792 -413.847 69.3133 360.027 69.3133 274.257 GPRESSURE: 50000000 -60.566 -345.752 173.661 -266.085 -465.832 84.0789 77.4644 108.014 175.856 PRESSAVG: 50000000 20.3848 -28.7984 47.2282 -28.7984 -16.6598 75.7004 47.2282 75.7004 8.62517 GPRESSAVG: 50000000 18.1948 -28.284 48.1507 -30.5597 -15.889 74.7759 48.2989 76.032 10.3543 TIMING: 50000000 CPU: 76530.9, 0.00844518/step Wall: 76530.9, 0.00844518/step, 0 hours remaining, 3852.597656 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: 50000000 1830.7131 10411.0880 6954.1753 71.6713 -67854.1517 -575.3881 0.0000 0.0000 21969.2986 -27192.5935 310.4593 -49161.8921 -27014.9377 309.5373 -116.0289 -116.8472 310783.4486 4.1167 4.2200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000000 WRITING COORDINATES TO DCD FILE AT STEP 50000000 WRITING COORDINATES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 50000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 50000000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 50000000 ==================================================== WallClock: 76535.617188 CPUTime: 76535.617188 Memory: 3852.597656 MB End of program Application 6263470 resources: utime ~9763858s, stime ~33038s, Rss ~47212, inblocks ~506477, outblocks ~7666898